BEGIN IONS TITLE=CCMSLIB00016343028 PEPMASS=318.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C17H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16(15-21)17(19)20/h16,18,21H,2-15H2,1H3,(H,19,20) INCHIAUX=YXHKOKGXUOJIIK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:4612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343028 SCANS=1 55.167049 1839.955444 57.070702 14377.338867 58.995811 2391.325439 59.962818 2289.832275 69.070686 3248.982178 71.086197 17055.375 76.021873 5644.019043 83.085953 2664.961914 85.101532 12940.731445 86.990288 9490.136719 88.039711 2098.366455 89.760712 1906.021973 90.037514 6989.101074 92.550903 9059.069336 95.085861 5931.395996 97.064949 2568.302246 99.044434 4326.573242 104.812813 1911.117065 105.00071 12226.207031 109.101288 5356.594727 111.117203 3145.376953 113.059631 3672.89624 122.026894 9223.703125 132.786255 2512.268799 137.095749 2658.054688 138.749466 2204.727539 149.132294 2428.290283 165.163879 2689.655518 168.350479 2072.958008 173.131958 2196.4375 174.834198 2148.507812 214.252548 89435.4375 226.252579 8888.392578 237.183365 2994.588135 238.251572 2238.536621 246.224731 3216.426025 256.263763 5797.888184 265.179749 4319.974609 272.215576 2048.135986 272.239929 144657.53125 280.274719 2987.426025 283.190399 4406.936035 284.256897 11379.136719 300.216827 3420.010498 318.245636 376176.28125 318.299103 11093.685547 END IONS BEGIN IONS TITLE=CCMSLIB00016343029 PEPMASS=318.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C17H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16(15-21)17(19)20/h16,18,21H,2-15H2,1H3,(H,19,20) INCHIAUX=YXHKOKGXUOJIIK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343029 SCANS=2 57.07074 7331373.5 58.99585 2550763.0 63.27729 267207.65625 67.836601 256330.1875 69.070534 376644.84375 70.065826 379930.9375 71.082603 559391.125 71.086243 8731498.0 72.423027 242080.6875 76.022202 3705720.25 79.560112 547060.625 83.086304 297816.8125 85.10173 6264146.0 86.99041 6506678.5 88.039581 509905.84375 90.037689 3823362.0 90.094757 283118.65625 92.551903 497695.09375 99.117241 331374.65625 105.000763 8864769.0 112.429733 285202.1875 119.314583 274912.625 122.027077 6205455.0 212.236877 342030.34375 214.252563 58321380.0 226.252701 6811475.5 238.252747 1372370.875 246.224365 491999.09375 272.240082 95494208.0 284.257782 7274424.0 300.215332 503847.34375 318.168732 1421749.25 318.245575 222439264.0 318.305481 1223836.75 318.322906 1487743.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343030 PEPMASS=318.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C17H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16(15-21)17(19)20/h16,18,21H,2-15H2,1H3,(H,19,20) INCHIAUX=YXHKOKGXUOJIIK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343030 SCANS=3 53.006149 18007.800781 57.070709 308370.90625 58.995819 116652.210938 69.353073 18220.027344 69.652267 19163.345703 70.065727 35837.097656 71.082542 18751.921875 71.086197 410167.1875 75.176132 18901.779297 76.022247 176475.75 82.985138 18452.458984 83.085991 37031.890625 85.097237 23628.804688 85.101677 290963.46875 85.261383 21841.429688 86.097008 36095.421875 86.985626 30019.779297 86.99044 326928.0 87.10041 20104.925781 88.039673 31388.666016 90.037697 192404.90625 92.552841 84766.640625 97.101013 22941.066406 105.000732 448265.9375 106.506378 20061.320312 114.091431 26617.416016 122.027107 323779.59375 128.106689 72534.429688 129.109924 76648.695312 136.291504 19082.548828 143.036652 79861.257812 145.133224 524592.1875 146.137344 347047.53125 160.063477 238193.1875 175.132385 28424.894531 175.710922 20527.140625 176.091446 107644.851562 198.184174 36658.117188 210.184601 78780.007812 212.237564 28225.107422 214.252518 2856463.0 216.123413 25742.099609 222.184235 49286.785156 226.252533 332626.5 236.630905 20034.482422 238.252441 85275.90625 246.22261 29556.578125 272.23999 4516316.5 282.205933 123121.328125 284.258209 392934.75 300.181152 37678.636719 300.189545 20809.339844 300.216125 1077676.75 318.147614 34136.710938 318.169037 67881.914062 318.245605 10159705.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343031 PEPMASS=437.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Tetradecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C20H40N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-18(20(25)26)16-28-27-15-17(21)19(23)24/h17-18,22H,2-16,21H2,1H3,(H,23,24)(H,25,26)/t17-,18?/m0/s1 INCHIAUX=LXEHWZCLFATKKM-ZENAZSQFSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343031 SCANS=4 50.31147 2120.073486 55.05513 2829.950439 57.070801 2474.158936 60.04501 4298.756836 62.006779 3213.601807 69.070427 8611.927734 71.086037 8064.322754 74.006523 5789.888184 74.0242 9580.351562 83.085663 10476.079102 85.101631 7177.025391 86.598389 3104.333496 88.021973 7585.526367 88.039787 40987.792969 89.520721 2758.962402 92.548782 8335.001953 92.554962 7115.563477 95.74295 2721.058105 97.101303 12450.03418 105.000473 4543.531738 111.11676 4212.335449 114.091309 11142.289062 120.01149 22691.601562 122.026627 4896.696289 131.117706 46703.46875 132.12088 5257.672852 141.519363 2500.771729 151.983246 32210.265625 153.998978 5227.949707 168.090378 2990.614014 210.221024 4796.037598 212.220703 3951.34082 212.236771 148060.78125 212.257324 6084.972656 214.252487 25987.302734 224.236511 8819.251953 236.234848 3154.287842 246.196777 1594.352417 246.221054 48450.125 270.224213 61447.054688 270.2453 28627.148438 270.717529 2781.485596 272.240051 5173.247559 284.257874 41284.070312 288.23468 3394.163574 316.229767 686785.5 318.245239 6012.243652 350.216949 30561.363281 358.946533 2745.351318 366.312927 4112.1875 437.249115 216016.421875 437.310883 6295.953125 437.382904 6354.122559 446.525879 2930.799561 END IONS BEGIN IONS TITLE=CCMSLIB00016343032 PEPMASS=437.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Tetradecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C20H40N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-18(20(25)26)16-28-27-15-17(21)19(23)24/h17-18,22H,2-16,21H2,1H3,(H,23,24)(H,25,26)/t17?,18-/m0/s1 INCHIAUX=LXEHWZCLFATKKM-ZVAWYAOSSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343032 SCANS=5 50.31147 2120.073486 55.05513 2829.950439 57.070801 2474.158936 60.04501 4298.756836 62.006779 3213.601807 69.070427 8611.927734 71.086037 8064.322754 74.006523 5789.888184 74.0242 9580.351562 83.085663 10476.079102 85.101631 7177.025391 86.598389 3104.333496 88.021973 7585.526367 88.039787 40987.792969 89.520721 2758.962402 92.548782 8335.001953 92.554962 7115.563477 95.74295 2721.058105 97.101303 12450.03418 105.000473 4543.531738 111.11676 4212.335449 114.091309 11142.289062 120.01149 22691.601562 122.026627 4896.696289 131.117706 46703.46875 132.12088 5257.672852 141.519363 2500.771729 151.983246 32210.265625 153.998978 5227.949707 168.090378 2990.614014 210.221024 4796.037598 212.220703 3951.34082 212.236771 148060.78125 212.257324 6084.972656 214.252487 25987.302734 224.236511 8819.251953 236.234848 3154.287842 246.196777 1594.352417 246.221054 48450.125 270.224213 61447.054688 270.2453 28627.148438 270.717529 2781.485596 272.240051 5173.247559 284.257874 41284.070312 288.23468 3394.163574 316.229767 686785.5 318.245239 6012.243652 350.216949 30561.363281 358.946533 2745.351318 366.312927 4112.1875 437.249115 216016.421875 437.310883 6295.953125 437.382904 6354.122559 446.525879 2930.799561 END IONS BEGIN IONS TITLE=CCMSLIB00016343033 PEPMASS=271.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18/h19H,2-18H2,1H3 INCHIAUX=SSSZZOVUXFLWCQ-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343033 SCANS=6 57.071129 2224.780762 58.065971 79983.0 63.570068 4985.219727 66.428261 2011.102417 67.826447 5027.064453 71.490517 2060.089111 72.045097 3180.25 72.081482 25882.423828 78.037666 2285.010742 83.843842 3101.408936 84.8172 2600.595703 86.105812 2309.45752 92.551247 13259.651367 99.09201 7017.05957 99.102783 2654.729004 104.209251 2421.142822 114.083412 5648.128906 114.084923 3449.174561 114.091522 158464.234375 116.10714 7590.392578 122.071419 11329.974609 124.087029 3691.608887 131.085403 2442.718018 131.107254 2087.154541 131.10997 2777.468018 131.117798 229189.796875 141.102005 69246.742188 147.431793 2765.35791 150.095245 5360.451172 156.174896 4676.049316 158.128952 6359.064941 212.175293 3268.89209 214.253006 25974.453125 223.167679 19212.451172 226.252869 44953.277344 229.263626 16902.855469 230.266693 4284.436035 240.268402 4125.194824 254.228638 11200.21582 254.283737 1680308.25 271.161377 13028.775391 271.212433 601834.9375 271.246307 8991.775391 271.310211 1795216.25 271.371765 11775.364258 END IONS BEGIN IONS TITLE=CCMSLIB00016343034 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C22H46N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-26(3)22(24-2)25-18-16-17-20(23)21(27)28/h20H,4-19,23H2,1-3H3,(H,24,25)(H,27,28)/t20-/m0/s1 INCHIAUX=NUHIDENZOSCTBW-FQEVSTJZSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343034 SCANS=7 55.05505 7347.461426 57.035789 2568.663086 57.070751 5088.259277 61.011318 2788.63208 62.538631 2579.880127 65.669144 2406.361816 67.737137 2580.327148 69.070549 11512.898438 70.065826 22364.253906 71.086166 2599.540283 72.081459 20380.039062 75.026917 5450.057617 81.070358 14101.00293 83.085953 16952.638672 84.081444 8993.769531 85.101479 3819.905518 87.092216 3193.255859 88.087479 48391.4375 89.107727 7785.75293 93.070091 12471.355469 95.085907 13283.848633 97.093407 3007.999512 97.101387 12931.894531 101.107491 19154.806641 107.085876 9408.564453 109.09346 7040.586914 113.071037 6197.781738 114.091377 7431.838867 116.070549 5148.022461 119.085747 6982.97998 121.101311 6782.378418 131.117416 8206.349609 133.100891 5813.889648 135.116898 4411.505371 137.132385 3581.904541 142.133575 5292.365234 142.15892 6057.919922 143.153641 4009.302246 145.101273 3851.126709 147.116638 4277.400879 154.158829 77310.703125 156.174484 11782.412109 156.582779 2983.554932 157.100937 4499.420898 157.169464 20211.216797 158.128464 33955.59375 159.117126 4400.212891 160.062912 4933.82373 168.173279 3228.068604 171.116974 3610.501465 171.185272 456087.40625 173.128601 19221.09375 175.148056 6776.184082 185.131607 3062.586182 187.145996 4065.540771 189.163605 7322.058105 199.147812 4180.448242 201.16246 3797.553955 210.221619 8692.172852 213.163422 9227.941406 213.232544 8351.819336 214.252533 60395.472656 216.177597 11607.200195 227.187973 3569.880371 227.247711 1317963.875 227.294434 10247.160156 229.26326 15147.607422 241.237579 6636.302246 241.263199 233844.84375 255.279221 8704.064453 266.283752 37858.511719 268.299133 66656.851562 269.196716 4487.662598 269.225739 73621.171875 274.225067 5789.821777 274.255554 138298.796875 275.259613 18399.513672 276.252502 23914.611328 294.316284 3653.791016 295.318268 21070.664062 296.293762 5723.393555 310.321289 10771.655273 311.305145 21175.078125 312.289154 74277.078125 353.305573 4851.138672 354.309296 13889.210938 355.376862 6677.660156 365.388031 20991.039062 367.382965 4331.669922 399.310455 94898.617188 399.368347 243655.953125 402.870453 3440.594971 END IONS BEGIN IONS TITLE=CCMSLIB00016343035 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C22H46N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(21(27)28)17-16-19-26-22(23-2)24-3/h20,25H,4-19H2,1-3H3,(H,27,28)(H2,23,24,26)/t20-/m0/s1 INCHIAUX=CGYDEHQEGMUAHU-FQEVSTJZSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343035 SCANS=8 55.05505 7347.461426 57.035789 2568.663086 57.070751 5088.259277 61.011318 2788.63208 62.538631 2579.880127 65.669144 2406.361816 67.737137 2580.327148 69.070549 11512.898438 70.065826 22364.253906 71.086166 2599.540283 72.081459 20380.039062 75.026917 5450.057617 81.070358 14101.00293 83.085953 16952.638672 84.081444 8993.769531 85.101479 3819.905518 87.092216 3193.255859 88.087479 48391.4375 89.107727 7785.75293 93.070091 12471.355469 95.085907 13283.848633 97.093407 3007.999512 97.101387 12931.894531 101.107491 19154.806641 107.085876 9408.564453 109.09346 7040.586914 113.071037 6197.781738 114.091377 7431.838867 116.070549 5148.022461 119.085747 6982.97998 121.101311 6782.378418 131.117416 8206.349609 133.100891 5813.889648 135.116898 4411.505371 137.132385 3581.904541 142.133575 5292.365234 142.15892 6057.919922 143.153641 4009.302246 145.101273 3851.126709 147.116638 4277.400879 154.158829 77310.703125 156.174484 11782.412109 156.582779 2983.554932 157.100937 4499.420898 157.169464 20211.216797 158.128464 33955.59375 159.117126 4400.212891 160.062912 4933.82373 168.173279 3228.068604 171.116974 3610.501465 171.185272 456087.40625 173.128601 19221.09375 175.148056 6776.184082 185.131607 3062.586182 187.145996 4065.540771 189.163605 7322.058105 199.147812 4180.448242 201.16246 3797.553955 210.221619 8692.172852 213.163422 9227.941406 213.232544 8351.819336 214.252533 60395.472656 216.177597 11607.200195 227.187973 3569.880371 227.247711 1317963.875 227.294434 10247.160156 229.26326 15147.607422 241.237579 6636.302246 241.263199 233844.84375 255.279221 8704.064453 266.283752 37858.511719 268.299133 66656.851562 269.196716 4487.662598 269.225739 73621.171875 274.225067 5789.821777 274.255554 138298.796875 275.259613 18399.513672 276.252502 23914.611328 294.316284 3653.791016 295.318268 21070.664062 296.293762 5723.393555 310.321289 10771.655273 311.305145 21175.078125 312.289154 74277.078125 353.305573 4851.138672 354.309296 13889.210938 355.376862 6677.660156 365.388031 20991.039062 367.382965 4331.669922 399.310455 94898.617188 399.368347 243655.953125 402.870453 3440.594971 END IONS BEGIN IONS TITLE=CCMSLIB00016343036 PEPMASS=332.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C18H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-17(14-16-22)18(20)21/h17,19,22H,2-16H2,1H3,(H,20,21)/t17-/m0/s1 INCHIAUX=FOVJHLKPAGFSRH-KRWDZBQOSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343036 SCANS=9 53.132839 46390.398438 54.051731 40040.582031 56.05035 303166.15625 57.070839 479815.8125 70.066177 56777.164062 71.086311 720144.8125 71.562653 91630.46875 73.011368 247782.265625 76.567017 45885.53125 83.063507 106130.414062 83.208328 46933.484375 85.101677 553868.3125 90.028992 64884.382812 90.037697 2815280.5 90.104271 53444.332031 92.550774 206821.203125 92.555817 60732.1875 95.297363 49360.527344 98.300636 54130.863281 102.05513 64209.820312 104.053123 1193550.75 118.032272 434592.3125 119.015869 119383.210938 136.042542 928455.4375 143.036652 284303.09375 158.606277 71742.03125 160.063309 1171554.75 214.252274 585470.3125 240.268005 218712.65625 243.214874 72062.523438 252.268036 3182097.5 286.189484 260151.765625 286.255829 40150584.0 286.340393 61761.238281 298.272827 389860.71875 303.225342 54245.1875 314.250549 665750.625 325.360931 56123.042969 331.432495 62133.511719 332.155212 144339.328125 332.179108 412457.59375 332.194885 267354.6875 332.2612 52904368.0 332.327179 267647.90625 332.343872 367082.59375 340.561157 67792.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016343037 PEPMASS=229.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNN INCHI=InChI=1S/C14H32N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15/h16H,2-15H2,1H3 INCHIAUX=SGGKDDZKMXGBEC-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343037 SCANS=10 57.06815 141474.578125 57.07074 1949811.5 57.315022 154929.5 57.734459 75466.257812 60.42791 69680.007812 63.125439 83410.734375 71.08255 120004.03125 71.086212 1835162.5 85.101738 1535667.625 87.598167 77086.117188 92.550087 175209.46875 154.159286 110973.609375 171.185623 143877.171875 187.216095 128084.21875 187.459518 82656.851562 189.746124 95723.710938 229.216141 410745.96875 229.226318 773457.1875 229.263519 79753256.0 229.31073 534574.375 229.323883 187812.046875 235.582199 90065.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016343038 PEPMASS=229.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNN INCHI=InChI=1S/C14H32N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15/h16H,2-15H2,1H3 INCHIAUX=SGGKDDZKMXGBEC-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343038 SCANS=11 52.287479 1615.990723 57.070702 30132.435547 57.315491 2913.131348 58.58107 1690.066162 69.665291 1725.4104 71.082542 2253.645264 71.086212 34337.148438 72.081337 2403.541504 73.076714 1932.684082 73.696907 1806.082397 75.026817 3592.063721 85.101677 26501.832031 86.096626 7234.303223 92.552872 11011.398438 95.899567 1788.602173 99.091637 3216.214844 119.014862 2111.674805 121.064758 5978.187988 128.107162 2159.225586 137.600494 2282.803955 141.112991 6696.746094 145.133118 16690.070312 148.580795 2430.395508 153.036301 2987.359863 154.157913 3312.532715 157.14415 2461.256592 183.194412 3171.346436 190.190659 2365.059082 194.614838 2067.459473 211.223389 2758.570068 212.2005 10570.758789 212.238571 2323.215576 229.200912 3486.320801 229.2164 6618.185547 229.226608 25865.488281 229.263382 1368216.375 229.310257 9514.90625 229.323944 3398.651611 END IONS BEGIN IONS TITLE=CCMSLIB00016343039 PEPMASS=322.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C20H39N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-23(2)17-15-20-18-21-19-22-20/h18-19H,3-17H2,1-2H3,(H,21,22) INCHIAUX=MNFFOJCZLCNFJS-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343039 SCANS=12 50.093281 8977.425781 56.05022 26436.085938 68.050217 28922.816406 76.159767 12121.71875 80.578529 42008.5 82.065781 15206.911133 86.235703 9728.532227 86.295631 10695.164062 92.550468 24979.263672 96.068451 59122.839844 97.059883 17390.914062 97.063278 50294.683594 97.065987 35979.863281 97.076439 7778224.5 97.086327 40733.511719 97.089478 57431.476562 102.091988 10532.853516 109.076279 2793386.5 109.091759 15899.00293 116.247139 11118.326172 117.173317 11170.716797 126.102898 74796.070312 142.159149 72939.914062 145.28949 11357.957031 152.081955 35163.269531 154.158615 12505.217773 167.081909 32204.558594 171.185257 22503.953125 182.873276 10871.81543 184.776382 11297.765625 194.29248 11108.749023 203.277527 12280.408203 214.251694 16383.887695 215.2547 14725.865234 216.259689 22044.748047 219.277023 13537.148438 226.252502 500782.25 246.184708 32290.40625 264.270752 13515.518555 276.241089 58899.226562 279.023224 11957.174805 320.305847 190243.234375 322.175598 17329.015625 322.19519 16371.182617 322.218719 26891.617188 322.245544 455263.5625 322.321075 21163276.0 322.382477 106511.429688 322.400543 137924.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016343040 PEPMASS=366.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C21H39N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-20(21(25)26)16-19-17-22-18-24(19)2/h17-18,20,23H,3-16H2,1-2H3,(H,25,26)/t20-/m0/s1 INCHIAUX=AFMHKSMBSBYHGF-FQEVSTJZSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343040 SCANS=13 52.554741 5530.098145 52.679581 3454.56958 52.805531 5558.158203 54.456081 2884.472168 55.053169 3749.346436 55.055309 7305.037598 56.050591 4169.666016 57.07085 6898.346191 69.070686 15318.001953 70.065933 14729.984375 70.074287 4143.731445 71.086182 6065.647461 71.297989 3842.290527 72.081497 134708.375 73.084938 26639.25 75.027122 6236.055176 81.070343 4530.598633 83.060966 116337.953125 83.08622 22964.007812 84.076317 6187.222168 84.081306 118541.382812 84.089058 7027.699219 85.084717 26404.990234 88.039864 6065.577637 91.576263 4282.524902 92.55127 4142.16748 95.060913 9124.368164 96.063591 5839.288086 96.068619 190190.6875 96.074997 5819.44043 97.076439 414596.21875 97.10154 9469.536133 98.104683 5858.663574 109.076286 601357.625 109.091919 4566.813477 109.32991 3452.510742 110.071602 56681.679688 114.091164 8425.729492 123.055542 4359.536133 124.08699 462183.6875 125.07093 27075.416016 125.080032 3560.9021 125.085709 3998.617188 125.094803 148761.703125 126.102623 124222.398438 135.054901 4746.314941 135.117157 3894.952393 141.065781 15390.367188 142.159302 8587.613281 153.053299 8884.972656 153.065674 167322.671875 156.174515 6417.503418 168.174652 6175.283203 194.12941 13107.361328 194.153076 8747.422852 210.180145 17841.628906 210.189423 15985.245117 210.206055 46092.578125 210.221359 2443710.75 210.262741 12989.749023 211.183182 24374.025391 211.191132 19242.390625 211.224716 3286999.0 211.266663 19187.453125 211.278671 7977.974609 216.177414 6518.254883 226.253357 9038.923828 229.263397 129699.234375 230.266891 125641.265625 234.868713 4712.309082 240.268524 20724.939453 241.264023 6579.134766 242.266266 10884.639648 243.27887 17677.351562 253.165421 13891.160156 264.268433 6298.230957 281.29483 12002.931641 294.31543 93439.171875 294.340088 2653.414795 295.31839 453813.09375 307.212708 16495.251953 320.305115 3852.60083 322.243286 10412.541016 322.321136 1646233.75 335.010223 3737.945312 343.234497 4179.616211 348.299866 31063.357422 349.36496 103933.40625 366.214966 10396.117188 366.251953 97819.476562 366.311249 2081104.875 366.388794 732259.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343041 PEPMASS=272.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C17H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19/h18-19H,2-17H2,1H3 INCHIAUX=FDZNQCUTOMWCJE-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch5_P5_B5.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343041 SCANS=14 50.962811 13992.129883 55.055038 134367.046875 56.047829 23283.472656 56.05032 276380.28125 57.070801 154638.4375 58.063259 21849.671875 58.065929 195604.859375 58.761429 13168.538086 58.995781 28014.466797 61.011509 45321.335938 63.325249 15571.541016 65.039253 16341.207031 67.05497 493612.6875 68.040573 51921.078125 68.072571 42431.714844 69.070618 1216220.25 69.073914 25956.671875 69.239738 17305.748047 70.065773 46004.140625 71.083366 12903.496094 71.086319 131418.640625 72.081627 16168.521484 73.011368 176977.34375 74.024246 62213.335938 74.060822 90867.257812 75.022713 21101.925781 75.02697 468419.65625 75.0923 122165.3125 76.07634 153137.96875 76.095741 25032.339844 79.054703 99966.304688 81.070457 1260581.875 81.074272 21813.835938 81.075348 45805.65625 82.065643 100831.75 83.086082 232437.953125 84.044952 31592.927734 85.011307 43003.992188 85.101799 72986.171875 86.096832 38254.3125 87.026817 964511.1875 87.032227 37110.453125 88.016571 31107.271484 88.022057 873121.8125 88.03968 149583.75 89.042618 19304.0625 90.037689 1176567.375 90.043533 29030.193359 92.551559 44702.921875 93.070213 129133.0 95.085953 1746260.625 96.081253 97361.875 97.10154 153377.296875 97.525673 18315.519531 99.026749 158052.09375 100.02198 47261.289062 100.039787 116336.96875 100.112503 18436.898438 101.029549 71646.28125 101.04229 865214.5 101.048988 35437.75 102.037552 551138.6875 102.044762 25104.009766 102.055267 1195275.125 102.062187 30136.585938 104.052681 16905.447266 105.070137 39772.050781 107.086197 94344.484375 108.080963 58728.957031 109.101379 241606.4375 110.096626 56396.152344 111.026909 18288.785156 111.116989 87085.296875 113.041992 97581.53125 114.037323 64155.574219 114.091423 49832.566406 115.057968 149407.296875 115.09507 33840.128906 116.016258 21848.371094 116.0448 36750.003906 116.053017 655837.0 117.000557 38575.289062 117.07338 21129.132812 118.032021 155382.453125 119.015877 43929.507812 119.085533 73537.023438 121.101257 50591.378906 123.116493 97617.507812 124.112083 31778.193359 125.041603 84997.679688 127.057533 62036.382812 128.052963 217975.40625 128.070419 198066.265625 129.073227 23049.912109 130.068192 35404.894531 131.015915 27072.695312 132.121429 25563.109375 133.101318 33686.132812 134.026901 1819449.5 135.116791 102166.640625 136.042297 117565.226562 136.124268 43593.335938 137.122238 32360.066406 137.132355 512641.03125 137.142639 31886.439453 139.057617 81388.101562 140.14325 35949.496094 141.072647 30310.279297 142.068756 89830.351562 142.086182 36264.089844 143.08876 60911.210938 144.047363 103390.164062 145.031601 28605.978516 146.026901 65030.265625 147.117722 24818.324219 148.042358 205140.9375 149.132324 74541.414062 151.148071 21084.210938 152.143341 37435.648438 153.073151 34808.367188 153.151154 195697.796875 154.158844 771196.625 156.047134 109451.3125 156.08429 96772.398438 162.058075 446399.34375 166.158722 234276.25 168.175018 51809.542969 171.120087 122386.6875 174.046127 12857.703125 174.05806 648376.625 175.147903 108955.039062 180.174377 956748.0625 183.120102 181295.53125 185.122955 18411.298828 185.13562 792659.0625 185.152374 29911.591797 188.073822 209795.375 192.174576 160441.859375 199.151337 30477.623047 202.089569 48125.675781 209.135635 205998.90625 212.164276 356720.59375 212.236755 319541.46875 226.162018 3460713.0 226.251678 58605.394531 227.182175 27080.267578 229.263382 406832.59375 230.266846 2225022.0 231.270218 436812.28125 238.179703 24630.787109 244.172623 341899.09375 254.130524 23930.386719 254.156952 494662.96875 254.193176 49560.097656 254.283524 513596.3125 255.14093 330984.78125 255.213562 1628560.375 272.10556 157262.234375 272.167389 22248938.0 272.216003 228925.578125 272.241608 704460.0 272.272156 174853.03125 272.292938 13857137.0 272.37326 44026.582031 272.389771 26675.246094 273.169403 29959.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016343042 PEPMASS=264.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCP(=O)(O)O INCHI=InChI=1S/C12H26NO3P/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h6-7,13H,2-5,8-12H2,1H3,(H2,14,15,16)/b7-6- INCHIAUX=HXAJSWLIFWAMMX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343042 SCANS=15 55.05534 5764.97168 58.065941 4239.571289 59.60648 1926.559204 66.041992 2686.644287 66.370369 2297.297363 67.036751 2444.791748 67.054893 6404.55957 68.802193 1914.372192 69.070541 10181.751953 70.065819 10858.879883 71.914307 1929.31543 81.070351 8095.374023 83.086121 25324.658203 84.076248 4252.641113 84.081367 83763.992188 86.995758 2400.420898 95.060898 4869.359863 95.086021 11213.142578 96.999397 4704.097168 97.005318 58037.445312 97.101624 13147.807617 98.096901 16358.308594 99.091858 9023.899414 108.021088 9074.890625 109.005203 38587.425781 109.011948 4503.6875 109.521622 2558.26001 120.020973 16047.195312 124.087288 14150.066406 126.031487 208758.140625 126.038727 3052.142578 132.080688 6758.470703 133.084076 5814.378418 137.132202 2869.727783 138.031326 128802.09375 164.117966 34951.621094 167.725037 2149.025391 168.174484 489383.71875 172.25148 2339.360107 182.190186 13087.480469 228.15094 4131.241211 246.161377 24507.195312 246.19545 8474.076172 261.778778 2691.268066 262.156158 4446.732422 264.112976 12903.305664 264.127167 7092.268066 264.171936 1880607.75 264.219543 5156.887695 264.242188 55978.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016343043 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-12-15-19-17(18(20)21)16-13-10-9-11-14-16/h6-7,9-11,13-14,17,19H,2-5,8,12,15H2,1H3,(H,20,21)/b7-6- INCHIAUX=GRVMNPPIEKITPS-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343043 SCANS=16 52.963409 37249.691406 55.055168 294481.78125 57.07077 81387.148438 61.775089 34915.570312 67.055054 64822.226562 69.067169 66383.90625 69.070602 676089.1875 70.06572 105584.414062 71.08622 68960.976562 72.551498 70785.382812 76.201019 34330.097656 79.054863 1007129.4375 81.070351 178559.0625 83.081337 68108.976562 83.086113 1270384.5 89.258163 34506.386719 91.054626 723151.625 92.54805 115680.648438 92.55442 175674.25 95.049629 217607.515625 95.085953 189689.15625 97.101601 795999.5625 106.065323 361068.21875 107.049423 3690857.75 117.069946 117267.265625 118.065392 468124.28125 119.252602 37469.964844 120.072159 83922.132812 120.080841 1346244.875 121.065041 40671.972656 123.043907 76688.9375 129.069885 76965.84375 131.085236 84611.867188 133.064743 41998.832031 135.043945 18197406.0 135.071259 56176.65625 136.075317 217301.9375 137.059799 94325.742188 137.132477 67282.4375 143.049271 55308.632812 145.064407 52040.652344 147.044266 68976.820312 149.059525 504321.5625 151.075089 152582.46875 152.070328 526296.0625 153.054184 135783.828125 154.146164 110987.945312 154.158844 2828425.75 154.17189 70213.890625 156.174515 7676416.5 157.063782 50752.523438 160.112137 311554.125 161.059326 504680.3125 162.0672 92834.78125 163.075241 218953.21875 164.070267 1462767.625 166.086365 77419.59375 168.174286 45413.089844 174.127762 66211.34375 175.075165 317095.3125 185.094833 56488.132812 189.090759 188333.265625 203.106812 136793.6875 217.123566 50924.882812 244.205566 12025395.0 272.199677 73297.875 273.184113 881332.3125 290.142853 231653.53125 290.210907 35549052.0 290.262512 157260.640625 290.278351 224244.578125 290.298065 101143.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016343044 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-12-15-19-17(18(20)21)16-13-10-9-11-14-16/h6-7,9-11,13-14,17,19H,2-5,8,12,15H2,1H3,(H,20,21)/b7-6- INCHIAUX=GRVMNPPIEKITPS-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343044 SCANS=17 51.023891 17689.332031 51.294689 12225.763672 51.504639 12824.016602 55.055141 228367.65625 55.057701 11495.955078 57.070702 47121.691406 59.03883 12022.46582 61.050591 17951.029297 67.054901 81413.953125 69.070633 828790.625 69.074539 25089.052734 70.065773 83353.023438 71.086273 39503.933594 71.830673 15428.383789 72.551224 53302.808594 74.645119 13068.427734 77.039772 33237.636719 79.051247 17053.699219 79.054863 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36350.582031 151.075226 207843.046875 152.070389 337917.5625 153.054276 83798.398438 154.158875 2047983.125 154.687881 16850.537109 156.174591 4950899.5 157.06485 54436.261719 157.100952 51193.105469 159.080536 47051.484375 160.111816 176720.796875 161.059525 946157.25 162.067535 250541.984375 163.075104 407527.25 164.056122 28699.724609 164.070358 1116033.625 164.090988 22828.033203 166.086502 159174.796875 168.174438 79920.9375 171.079834 99974.148438 171.116638 17829.591797 174.128159 40807.492188 175.075165 537441.8125 176.069977 18339.414062 177.090439 121644.929688 178.086227 39432.433594 185.096115 66292.570312 189.091034 346499.75 191.105774 18485.947266 199.11203 30158.175781 203.106445 185873.640625 217.122452 36433.558594 231.136597 25800.330078 244.205658 7986668.0 244.257156 45556.839844 247.170273 23987.767578 255.174438 35400.753906 262.216492 30835.212891 272.200317 78460.460938 273.184448 1495840.625 290.069153 19909.453125 290.123718 58851.460938 290.143311 158906.125 290.157074 124428.71875 290.210999 23828820.0 290.263306 121309.554688 290.278534 167986.859375 290.3172 31534.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016343045 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-12-15-19-17(18(20)21)16-13-10-9-11-14-16/h6-7,9-11,13-14,17,19H,2-5,8,12,15H2,1H3,(H,20,21)/b7-6- INCHIAUX=GRVMNPPIEKITPS-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343045 SCANS=18 50.713951 35180.316406 51.13348 42695.300781 54.55492 41836.15625 55.054649 202309.625 55.05698 71902.882812 57.070499 64783.984375 59.040131 39657.140625 67.054367 157279.03125 69.070618 2314154.0 69.07402 142670.0625 72.551582 60136.53125 81.070473 269552.09375 83.085602 128048.234375 91.054459 49699.132812 92.553413 140803.78125 95.086029 360907.5625 97.100937 75957.851562 100.111816 206291.125 106.577942 51236.8125 107.084923 55637.183594 111.116478 80920.179688 114.127274 140860.359375 116.697617 46271.566406 117.069519 64533.660156 121.064468 127831.640625 123.035873 52868.441406 123.043938 540487.375 128.142593 60765.816406 129.069977 71412.578125 131.049026 477657.5625 135.043655 93342.148438 137.049728 82487.085938 137.059479 1251598.125 137.13179 152582.921875 143.048615 189060.78125 143.08493 82685.3125 144.056412 78063.953125 145.064453 453438.65625 146.060684 214429.859375 146.069458 59712.542969 147.043839 433070.4375 147.079422 54922.632812 148.07576 48097.839844 149.059586 5012275.0 149.070663 99385.382812 151.064087 67192.078125 151.075256 863464.9375 154.15918 280631.21875 157.064621 239924.96875 157.100693 59009.195312 159.080505 245838.359375 160.050934 57546.980469 161.059464 5461145.0 161.071411 102428.648438 162.053894 76122.703125 162.067322 1557277.125 163.075089 1901142.875 164.070358 1130114.125 166.086197 818543.875 168.174026 88910.585938 171.079926 544889.8125 173.095932 49897.542969 175.075134 2890422.75 175.09053 104387.15625 177.09082 657151.375 178.085526 99304.375 185.096024 342502.125 189.090836 2273290.0 189.107315 38699.890625 191.106277 109082.0625 199.111252 85615.398438 203.10643 1179150.0 205.121948 62295.566406 217.123398 228475.78125 227.179092 63877.6875 231.137817 149253.921875 231.931763 47715.882812 244.206039 147669.859375 245.152893 141618.234375 245.18959 71554.25 247.169022 72040.484375 255.173599 142692.8125 261.184204 80979.6875 272.200623 215538.796875 273.184326 8290164.0 290.105469 72845.125 290.143188 250197.515625 290.210876 34587720.0 290.279144 252547.71875 291.059875 49007.203125 307.661255 51212.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016343046 PEPMASS=365.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H28N2O5/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-18(22)17(14-15)21(25)26/h6-7,10-11,14,16,20,22H,2-5,8-9,12-13H2,1H3,(H,23,24)/b7-6-/t16-/m0/s1 INCHIAUX=NASQEOCNGXCMFO-WLMCBFPDSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343046 SCANS=19 52.554508 12015.858398 55.055111 304042.40625 57.070751 53810.199219 57.13829 7276.127441 65.920853 8287.935547 67.05481 23822.566406 68.317734 7102.349121 69.070633 352061.71875 70.065773 18441.683594 71.08596 30427.525391 71.69458 7269.599609 72.081512 67780.78125 72.96611 6577.422363 81.07048 41190.835938 83.086067 795856.0625 83.090309 8514.429688 83.809311 7386.879395 84.081367 112110.53125 85.100937 9083.646484 87.343773 6694.159668 88.112762 7573.122559 91.054703 6527.271484 91.299797 13038.177734 92.547859 18007.636719 92.554237 34861.851562 95.086082 49200.488281 95.955872 7168.705566 96.080933 12582.251953 97.101562 430134.5 97.106812 5578.693359 106.042641 10190.863281 117.044647 18387.357422 120.056976 66313.242188 130.539398 8253.286133 136.03923 22577.269531 137.132217 8902.882812 146.059982 45881.554688 147.055832 13819.81543 147.067505 60440.277344 148.038834 27865.777344 152.033875 45918.195312 156.174469 139121.734375 163.049652 13557.803711 164.033798 145610.203125 165.235748 7315.794922 166.049622 722913.875 166.158585 23768.134766 167.165558 7999.998047 168.028915 361793.21875 168.174301 17252.396484 174.091125 7769.890625 175.049591 8516.370117 180.661194 8029.266602 181.060471 999502.125 182.044098 8773.920898 192.030243 10363.707031 193.060577 905006.625 195.076233 1169338.375 196.205856 84553.804688 207.077393 10634.520508 210.039322 260076.234375 210.179794 30417.199219 210.188339 22894.701172 210.221298 4141787.0 210.262711 31926.216797 211.070908 316231.4375 212.165619 14329.849609 221.092072 10592.334961 227.043579 9693.40332 227.065903 172379.296875 235.107544 174465.21875 239.065796 713975.625 249.122925 60628.339844 249.353607 7156.33252 269.644348 8500.675781 278.177338 12478.630859 294.31488 200839.828125 317.744202 7823.341797 319.124084 12149.975586 319.200989 2317188.5 327.274597 26735.980469 336.280304 8786.46582 337.211792 8468.71582 347.197845 11209.177734 348.361755 37325.320312 365.206421 6205118.5 365.299866 27261.478516 365.335388 31383.976562 365.387817 457861.21875 365.436646 13838.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016343047 PEPMASS=365.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H28N2O5/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-18(22)17(14-15)21(25)26/h6-7,10-11,14,16,20,22H,2-5,8-9,12-13H2,1H3,(H,23,24)/b7-6-/t16-/m0/s1 INCHIAUX=NASQEOCNGXCMFO-WLMCBFPDSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343047 SCANS=20 52.349831 7914.450195 52.554428 11075.365234 55.055161 274032.59375 57.070782 41660.261719 64.75946 9118.084961 67.054817 26960.037109 69.070641 380300.71875 70.065948 21582.662109 71.086052 26684.667969 71.175613 7528.779785 72.081482 81902.578125 75.932991 8528.663086 78.562897 7902.624023 79.813873 8892.614258 81.070511 45035.324219 83.086128 782024.5625 83.090591 11575.68457 83.093338 12796.358398 84.081367 105702.71875 88.039703 13079.081055 88.112556 28461.898438 91.054871 8881.274414 91.299957 12818.443359 92.049919 9901.574219 92.549637 10203.429688 95.085823 40796.972656 96.081108 25543.865234 97.101593 429908.21875 98.739777 8324.370117 115.044594 10766.111328 117.044991 14934.03125 120.05719 70976.429688 144.112885 16141.405273 146.059631 40946.625 147.06781 71684.0 148.039368 26697.058594 152.03421 40454.335938 154.15889 12348.813477 156.174622 128263.898438 162.031372 11320.849609 164.034042 138341.09375 166.034927 14039.368164 166.049698 731173.0 166.158676 19168.535156 167.16626 10281.69043 168.01445 10069.608398 168.028961 352137.53125 168.174698 20075.369141 181.060547 981269.75 186.037933 10687.543945 192.029175 11850.667969 193.060654 924092.4375 195.07634 1143963.0 207.077194 13354.666992 210.039383 255666.296875 210.179932 32726.1875 210.221405 4354083.0 210.262711 30217.623047 210.274902 11472.898438 211.071014 325730.34375 211.091141 12839.291992 212.164001 12724.582031 227.065781 185804.5 235.107666 197441.515625 239.065918 698368.1875 239.101547 12165.339844 249.123642 53977.382812 250.432251 8379.447266 256.287476 9696.947266 267.24231 10864.083984 278.177246 19644.388672 294.281464 13322.022461 294.315094 239674.171875 319.201202 2244770.75 327.274719 130678.78125 336.280823 90167.390625 338.280518 28927.382812 348.362579 35511.453125 365.206635 5956288.0 365.301147 33927.8125 365.388062 518291.75 365.435669 15209.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016343048 PEPMASS=329.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H32N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h7-8,11-12,16-17,22-23H,3-6,9-10,13-15H2,1-2H3/b8-7- INCHIAUX=ODMUAUYUACJRPM-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343048 SCANS=21 55.055191 38305.957031 61.09827 41703.011719 62.390072 40127.007812 67.055023 405790.28125 68.122032 43197.566406 70.065842 1237119.0 81.070511 834628.0 83.086143 117227.328125 84.08123 217770.15625 92.548424 84407.007812 92.554413 139057.6875 95.080269 75815.671875 95.085922 871184.8125 97.370087 45772.746094 98.096893 60455.0 105.070053 90837.390625 109.101242 161655.09375 112.141907 55338.941406 115.05452 57474.425781 128.316544 48616.765625 130.065338 140760.4375 131.073044 156605.328125 137.132599 379403.84375 143.07254 324642.28125 144.080734 116348.375 146.096283 60262.5 147.068375 106043.40625 147.08049 68850.234375 148.07547 1157839.125 159.067749 1299993.75 162.091125 11131677.0 162.118988 81272.304688 168.136276 79935.367188 168.174484 21332890.0 168.203857 149893.125 172.988281 49381.582031 173.084183 64286.324219 174.026276 59440.507812 174.031967 60193.640625 174.059692 373735.75 174.066757 337062.6875 174.091171 67612640.0 174.122833 445018.1875 175.203354 71969.046875 182.190323 57651.808594 195.497711 48307.3125 262.097015 50653.597656 312.225128 163887.71875 329.203064 385038.78125 329.258087 12123588.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343049 PEPMASS=329.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H32N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h7-8,11-12,16-17,22-23H,3-6,9-10,13-15H2,1-2H3/b8-7- INCHIAUX=ODMUAUYUACJRPM-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343049 SCANS=22 57.704659 14340.324219 65.052834 16000.666016 67.055023 92821.476562 70.065857 309011.21875 70.632759 15659.575195 72.075394 17836.912109 81.070503 186618.296875 83.085999 25802.1875 84.081306 70866.023438 89.449287 17381.291016 92.550339 66873.046875 95.085968 276652.25 109.101273 40396.25 130.065842 31849.294922 131.072754 72219.554688 137.132309 105434.9375 142.841034 18621.181641 143.072632 61768.335938 144.080872 35591.210938 147.067932 26226.904297 148.075485 275606.4375 156.173904 29722.232422 159.067596 341205.9375 159.07962 31664.376953 160.075424 48440.019531 160.354965 17761.847656 162.055252 109651.429688 162.09111 3028693.25 162.4897 20299.330078 168.174454 5576989.5 168.203873 28779.046875 168.220337 22060.789062 172.096817 48333.671875 173.099686 43684.632812 174.059433 121486.539062 174.091141 18622802.0 174.122437 105807.976562 174.149948 23656.03125 179.528793 17837.724609 180.320618 18590.802734 182.189941 81157.953125 183.503479 18481.179688 200.101822 20024.074219 312.225616 56134.984375 329.257751 3384188.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343050 PEPMASS=329.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H32N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h7-8,11-12,16-17,22-23H,3-6,9-10,13-15H2,1-2H3/b8-7- INCHIAUX=ODMUAUYUACJRPM-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:2118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343050 SCANS=23 50.530449 2235.662109 51.38052 1931.217651 58.065849 5152.088867 60.08643 2282.442871 62.357319 2562.756836 66.597527 2281.660645 67.054893 21104.023438 69.070549 4764.108887 70.065826 51172.339844 81.070442 35936.648438 83.086037 5618.145508 84.081337 8430.888672 90.97683 3641.362549 92.553787 3479.849365 95.080383 3744.662598 95.085991 49282.566406 109.101463 9058.683594 130.065445 9655.503906 131.072586 7802.851074 136.793793 2624.209229 137.132294 20436.78125 142.064606 5446.880371 143.072418 19227.601562 144.080994 6870.354492 144.99263 2932.705566 147.068054 4043.201416 147.080002 3804.762939 148.0755 68092.976562 156.174515 7051.855469 159.067734 80368.34375 160.075378 18508.029297 162.091141 575817.0 168.1745 1109609.75 168.203918 6855.492676 174.059708 20597.505859 174.066803 19490.552734 174.091187 3460595.0 174.123001 20144.896484 179.407303 2827.832275 182.19017 30631.974609 199.298187 2781.667725 208.93576 2862.150635 226.893814 4923.503418 254.888992 4987.33252 264.872253 5060.738281 282.882019 6517.345215 312.225342 10074.469727 328.986969 2956.031982 329.258026 844538.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343051 PEPMASS=269.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCCNC(=N)N INCHI=InChI=1S/C15H32N4/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19-15(16)17/h6-7,18H,2-5,8-14H2,1H3,(H4,16,17,19)/b7-6- INCHIAUX=CUNFSXZSRLMNLT-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343051 SCANS=24 50.083969 269832.8125 50.758221 209091.75 52.250038 283577.6875 52.554729 636752.1875 55.05302 336562.75 55.055309 657798.25 60.056469 2808096.25 63.08202 261395.015625 67.316116 407374.3125 69.070877 1201868.375 70.066017 1022318.9375 72.081512 12083884.0 78.607132 301979.90625 82.790367 293873.875 83.086258 1453665.625 84.076309 465153.6875 84.081322 7455912.0 84.086212 594420.6875 87.605057 303843.1875 92.550407 1274318.5 97.076447 8919040.0 97.08252 649871.0625 97.101799 678856.4375 114.086349 802723.75 114.102821 148275984.0 114.11898 652991.625 118.298973 341435.53125 122.859962 292731.25 136.733536 278695.5 210.143845 469464.84375 210.17984 2326540.0 210.188156 1528402.625 210.221405 307208960.0 210.254562 1897209.25 210.262711 2288490.0 210.274643 816068.625 235.215622 337293.75 252.24295 5021807.5 269.269592 165257616.0 269.329193 1183216.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343052 PEPMASS=269.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(=N)NCCCCN INCHI=InChI=1S/C15H32N4/c1-2-3-4-5-6-7-8-10-13-18-15(17)19-14-11-9-12-16/h6-7H,2-5,8-14,16H2,1H3,(H3,17,18,19)/b7-6- INCHIAUX=UTPNOUOBAYCPBB-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343052 SCANS=25 50.083969 269832.8125 50.758221 209091.75 52.250038 283577.6875 52.554729 636752.1875 55.05302 336562.75 55.055309 657798.25 60.056469 2808096.25 63.08202 261395.015625 67.316116 407374.3125 69.070877 1201868.375 70.066017 1022318.9375 72.081512 12083884.0 78.607132 301979.90625 82.790367 293873.875 83.086258 1453665.625 84.076309 465153.6875 84.081322 7455912.0 84.086212 594420.6875 87.605057 303843.1875 92.550407 1274318.5 97.076447 8919040.0 97.08252 649871.0625 97.101799 678856.4375 114.086349 802723.75 114.102821 148275984.0 114.11898 652991.625 118.298973 341435.53125 122.859962 292731.25 136.733536 278695.5 210.143845 469464.84375 210.17984 2326540.0 210.188156 1528402.625 210.221405 307208960.0 210.254562 1897209.25 210.262711 2288490.0 210.274643 816068.625 235.215622 337293.75 252.24295 5021807.5 269.269592 165257616.0 269.329193 1183216.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343053 PEPMASS=315.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-8-9-11-18-13(14(20)21)10-12-22-19-15(16)17/h6-7,13,18H,2-5,8-12H2,1H3,(H,20,21)(H4,16,17,19)/b7-6-/t13-/m0/s1 INCHIAUX=HMABGVSZJUHQEP-FWWRYZNZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343053 SCANS=26 51.321232 164101.53125 55.05555 286131.46875 56.050419 240348.296875 58.041 854009.8125 60.05637 998793.6875 60.391762 196818.578125 67.055168 291619.0625 69.070831 482493.625 70.065857 2760159.0 72.041267 504700.96875 72.04509 7015623.5 72.049149 359861.53125 74.060692 819172.8125 76.051224 4942565.5 81.07061 385686.65625 82.401779 192037.953125 83.086182 1382177.0 84.081284 746340.6875 88.039833 437063.0 95.086067 898911.5625 96.081161 353789.875 97.101952 258979.953125 98.096931 253549.515625 102.055313 481485.8125 110.09671 447426.9375 114.054733 1090842.25 116.082062 5782354.5 118.050034 56533960.0 128.070633 284098.3125 130.049423 625734.1875 137.133163 258022.90625 142.06134 448659.1875 154.158844 409797.78125 156.104462 214629.03125 156.17453 499634.53125 160.043747 1284247.75 160.050415 832465.4375 160.061295 3244876.0 160.071487 169659968.0 160.098969 943964.1875 166.158997 429183.90625 168.174667 2082381.75 176.529755 278983.40625 194.154129 624428.6875 194.176071 1257484.875 194.190186 89571160.0 196.206345 430040.90625 212.164108 364324.78125 212.200714 641714.4375 222.186005 227506.75 240.175964 242904.390625 240.195358 19940662.0 256.190155 2410374.75 258.205231 511587.3125 269.234039 369722.03125 273.21759 363502.84375 297.227753 349242.0 315.238556 90289784.0 315.313934 551722.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343054 PEPMASS=315.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-8-9-11-18-13(14(20)21)10-12-22-19-15(16)17/h6-7,13,18H,2-5,8-12H2,1H3,(H,20,21)(H4,16,17,19)/b7-6-/t13-/m0/s1 INCHIAUX=HMABGVSZJUHQEP-FWWRYZNZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343054 SCANS=27 50.274311 9981.117188 56.376389 11065.008789 58.040878 39925.664062 60.05648 70624.414062 63.067692 10954.96582 64.683098 11574.381836 67.054993 12430.358398 69.070763 42720.480469 70.065819 178845.34375 72.045067 448160.6875 74.060677 45099.226562 76.051178 308198.875 78.808327 15565.964844 81.070427 56876.644531 83.085953 55006.375 84.081291 48383.445312 88.03978 40398.792969 92.546623 12546.360352 92.552078 57142.285156 93.262192 12691.912109 95.085854 62194.742188 96.080872 14390.12793 96.779213 13962.424805 97.10154 39527.761719 102.055206 24748.929688 106.061592 17630.828125 110.096748 24443.660156 114.054962 66287.804688 116.08197 349740.71875 117.196213 13506.764648 118.050003 3467353.25 128.070328 36142.90625 130.049393 30423.0 137.132111 30373.345703 142.060165 14315.561523 148.075638 74499.710938 154.158615 25496.457031 156.174667 31039.068359 160.043823 65492.148438 160.049255 42250.464844 160.071548 10049968.0 160.099579 51165.355469 166.15892 38169.355469 168.174377 575159.0625 194.190125 5451886.0 195.563171 14004.571289 196.205917 21848.285156 207.891434 15685.573242 212.164581 26567.134766 212.200424 50377.441406 222.183746 18302.6875 240.195343 1104538.875 256.190399 152283.890625 258.205933 58022.351562 268.789917 15145.443359 269.233673 19151.320312 271.247955 15512.364258 273.216736 18650.666016 297.229492 24638.474609 313.133545 148602.640625 315.152466 470215.5 315.238617 5628544.5 315.314026 32547.277344 328.682281 15011.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016343055 PEPMASS=337.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-8-9-11-18-13(14(20)21)10-12-22-19-15(16)17/h6-7,13,18H,2-5,8-12H2,1H3,(H,20,21)(H4,16,17,19)/b7-6-/t13-/m0/s1 INCHIAUX=HMABGVSZJUHQEP-FWWRYZNZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343055 SCANS=28 55.05497 6809.745605 56.058521 3098.737061 59.759441 1811.190186 60.513901 2557.202881 69.070587 4304.704102 70.065659 2126.368164 70.07399 3396.293701 72.864067 2082.233154 81.070282 2530.134766 83.086067 20216.875 84.081596 3276.628418 84.089371 6621.523438 88.039703 4720.610352 92.554153 5745.853516 95.085617 3340.726074 97.101463 9849.861328 98.032799 6984.330078 98.104897 5473.102539 107.04966 3177.866699 110.021553 3543.77124 111.044327 5178.973145 112.048111 2590.735596 114.102707 4226.654785 123.044197 4169.507812 128.070465 6123.064941 129.074051 4042.356934 134.032578 4360.209961 135.044037 37104.78125 135.139069 4449.821777 136.047302 22599.054688 137.05957 26527.146484 137.254929 2442.885254 138.062866 15697.927734 138.13559 2468.626221 139.038818 67953.453125 140.031403 39905.050781 140.042175 38869.859375 149.059586 4829.878418 150.063171 2226.759033 152.043381 11666.571289 152.070557 11242.785156 153.073654 9741.992188 156.174454 47491.367188 157.178009 51781.1875 163.039139 17821.496094 164.041901 17941.519531 164.070465 29361.824219 165.073853 25420.578125 166.086121 52800.835938 166.098969 2137.057129 166.15863 8119.055176 167.089386 44666.21875 167.161514 11832.032227 168.174072 4446.834961 169.178528 2965.341553 181.049377 40720.28125 182.040253 1629.350098 182.053192 121746.132812 182.189911 3625.73291 192.103104 2437.009766 198.07666 3486.397461 199.079605 3913.475098 206.117294 5888.444824 207.120682 4076.641602 208.205765 4017.498291 210.221252 6856.438477 211.08049 2861.728516 212.164078 9747.15625 213.167938 20661.328125 262.176819 5835.924805 277.188629 10844.075195 278.176544 6293.975586 290.211395 15501.453125 291.179413 4156.698242 291.214233 271940.25 293.230682 6982.030273 297.746918 2879.293457 319.211578 5948.936035 337.219757 854111.5 337.328461 4794.116211 END IONS BEGIN IONS TITLE=CCMSLIB00016343056 PEPMASS=315.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-8-9-11-18-15(17)19-22-12-10-13(16)14(20)21/h6-7,13H,2-5,8-12,16H2,1H3,(H,20,21)(H3,17,18,19)/b7-6-/t13-/m0/s1 INCHIAUX=WUACZSHFHZIPGD-FWWRYZNZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343056 SCANS=29 51.321232 164101.53125 55.05555 286131.46875 56.050419 240348.296875 58.041 854009.8125 60.05637 998793.6875 60.391762 196818.578125 67.055168 291619.0625 69.070831 482493.625 70.065857 2760159.0 72.041267 504700.96875 72.04509 7015623.5 72.049149 359861.53125 74.060692 819172.8125 76.051224 4942565.5 81.07061 385686.65625 82.401779 192037.953125 83.086182 1382177.0 84.081284 746340.6875 88.039833 437063.0 95.086067 898911.5625 96.081161 353789.875 97.101952 258979.953125 98.096931 253549.515625 102.055313 481485.8125 110.09671 447426.9375 114.054733 1090842.25 116.082062 5782354.5 118.050034 56533960.0 128.070633 284098.3125 130.049423 625734.1875 137.133163 258022.90625 142.06134 448659.1875 154.158844 409797.78125 156.104462 214629.03125 156.17453 499634.53125 160.043747 1284247.75 160.050415 832465.4375 160.061295 3244876.0 160.071487 169659968.0 160.098969 943964.1875 166.158997 429183.90625 168.174667 2082381.75 176.529755 278983.40625 194.154129 624428.6875 194.176071 1257484.875 194.190186 89571160.0 196.206345 430040.90625 212.164108 364324.78125 212.200714 641714.4375 222.186005 227506.75 240.175964 242904.390625 240.195358 19940662.0 256.190155 2410374.75 258.205231 511587.3125 269.234039 369722.03125 273.21759 363502.84375 297.227753 349242.0 315.238556 90289784.0 315.313934 551722.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343057 PEPMASS=315.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-8-9-11-18-15(17)19-22-12-10-13(16)14(20)21/h6-7,13H,2-5,8-12,16H2,1H3,(H,20,21)(H3,17,18,19)/b7-6-/t13-/m0/s1 INCHIAUX=WUACZSHFHZIPGD-FWWRYZNZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343057 SCANS=30 50.274311 9981.117188 56.376389 11065.008789 58.040878 39925.664062 60.05648 70624.414062 63.067692 10954.96582 64.683098 11574.381836 67.054993 12430.358398 69.070763 42720.480469 70.065819 178845.34375 72.045067 448160.6875 74.060677 45099.226562 76.051178 308198.875 78.808327 15565.964844 81.070427 56876.644531 83.085953 55006.375 84.081291 48383.445312 88.03978 40398.792969 92.546623 12546.360352 92.552078 57142.285156 93.262192 12691.912109 95.085854 62194.742188 96.080872 14390.12793 96.779213 13962.424805 97.10154 39527.761719 102.055206 24748.929688 106.061592 17630.828125 110.096748 24443.660156 114.054962 66287.804688 116.08197 349740.71875 117.196213 13506.764648 118.050003 3467353.25 128.070328 36142.90625 130.049393 30423.0 137.132111 30373.345703 142.060165 14315.561523 148.075638 74499.710938 154.158615 25496.457031 156.174667 31039.068359 160.043823 65492.148438 160.049255 42250.464844 160.071548 10049968.0 160.099579 51165.355469 166.15892 38169.355469 168.174377 575159.0625 194.190125 5451886.0 195.563171 14004.571289 196.205917 21848.285156 207.891434 15685.573242 212.164581 26567.134766 212.200424 50377.441406 222.183746 18302.6875 240.195343 1104538.875 256.190399 152283.890625 258.205933 58022.351562 268.789917 15145.443359 269.233673 19151.320312 271.247955 15512.364258 273.216736 18650.666016 297.229492 24638.474609 313.133545 148602.640625 315.152466 470215.5 315.238617 5628544.5 315.314026 32547.277344 328.682281 15011.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016343058 PEPMASS=337.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-8-9-11-18-15(17)19-22-12-10-13(16)14(20)21/h6-7,13H,2-5,8-12,16H2,1H3,(H,20,21)(H3,17,18,19)/b7-6-/t13-/m0/s1 INCHIAUX=WUACZSHFHZIPGD-FWWRYZNZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343058 SCANS=31 55.05497 6809.745605 56.058521 3098.737061 59.759441 1811.190186 60.513901 2557.202881 69.070587 4304.704102 70.065659 2126.368164 70.07399 3396.293701 72.864067 2082.233154 81.070282 2530.134766 83.086067 20216.875 84.081596 3276.628418 84.089371 6621.523438 88.039703 4720.610352 92.554153 5745.853516 95.085617 3340.726074 97.101463 9849.861328 98.032799 6984.330078 98.104897 5473.102539 107.04966 3177.866699 110.021553 3543.77124 111.044327 5178.973145 112.048111 2590.735596 114.102707 4226.654785 123.044197 4169.507812 128.070465 6123.064941 129.074051 4042.356934 134.032578 4360.209961 135.044037 37104.78125 135.139069 4449.821777 136.047302 22599.054688 137.05957 26527.146484 137.254929 2442.885254 138.062866 15697.927734 138.13559 2468.626221 139.038818 67953.453125 140.031403 39905.050781 140.042175 38869.859375 149.059586 4829.878418 150.063171 2226.759033 152.043381 11666.571289 152.070557 11242.785156 153.073654 9741.992188 156.174454 47491.367188 157.178009 51781.1875 163.039139 17821.496094 164.041901 17941.519531 164.070465 29361.824219 165.073853 25420.578125 166.086121 52800.835938 166.098969 2137.057129 166.15863 8119.055176 167.089386 44666.21875 167.161514 11832.032227 168.174072 4446.834961 169.178528 2965.341553 181.049377 40720.28125 182.040253 1629.350098 182.053192 121746.132812 182.189911 3625.73291 192.103104 2437.009766 198.07666 3486.397461 199.079605 3913.475098 206.117294 5888.444824 207.120682 4076.641602 208.205765 4017.498291 210.221252 6856.438477 211.08049 2861.728516 212.164078 9747.15625 213.167938 20661.328125 262.176819 5835.924805 277.188629 10844.075195 278.176544 6293.975586 290.211395 15501.453125 291.179413 4156.698242 291.214233 271940.25 293.230682 6982.030273 297.746918 2879.293457 319.211578 5948.936035 337.219757 854111.5 337.328461 4794.116211 END IONS BEGIN IONS TITLE=CCMSLIB00016343059 PEPMASS=292.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-13-19-14-12-16-10-11-17(20)18(21)15-16/h6-7,10-11,15,19-21H,2-5,8-9,12-14H2,1H3/b7-6- INCHIAUX=ZTIBGISUULLSKG-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343059 SCANS=32 55.05299 6835.379883 55.055 39420.546875 55.50069 6654.724609 57.070709 7136.40625 65.039673 10348.087891 67.054993 19016.175781 69.070633 66300.828125 70.065811 43454.835938 71.08625 9540.193359 73.055267 24563.246094 81.070419 32890.332031 83.086113 197015.640625 84.081367 79972.023438 86.096672 10498.142578 91.054749 458313.75 91.059151 8337.483398 92.553101 47861.683594 95.086037 49584.808594 97.101547 132235.890625 98.097092 11408.504883 107.049538 13784.874023 109.065063 60299.304688 119.049301 568609.6875 121.065323 56495.324219 125.059517 16412.287109 126.040497 6895.895996 134.698761 7630.841309 135.044159 26397.419922 136.047562 15703.890625 137.013184 13945.74707 137.037521 68235.367188 137.042496 50404.675781 137.059601 11159529.0 137.081802 69771.585938 137.100342 14518.34375 137.131973 12593.323242 149.059799 28440.365234 154.053192 42230.074219 154.159546 12434.69043 156.174545 2782848.25 158.190338 8676.121094 166.052841 18175.425781 166.086243 96978.117188 168.174469 972198.5 182.190353 7236.739746 200.4664 7538.501953 210.220734 18841.445312 246.219452 23091.324219 256.169617 10215.952148 274.179626 36682.980469 274.212799 13923.648438 292.157166 71222.984375 292.169525 22862.923828 292.200165 256876.421875 292.226501 11332711.0 292.262482 32846.917969 292.280182 93232.890625 292.296265 67151.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016343060 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-9-13-19-14-12-16-10-11-17(20)18(21)15-16/h6-7,10-11,15,19-21H,2-5,8-9,12-14H2,1H3/b7-6- INCHIAUX=ZTIBGISUULLSKG-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343060 SCANS=33 51.205681 14865.848633 55.055092 31721.943359 61.198448 15440.525391 63.42852 16071.150391 69.070549 70066.6875 70.065681 49407.617188 70.847137 15689.717773 73.055321 40618.558594 79.242172 21947.054688 81.070427 58637.402344 83.086121 224398.375 84.081123 94301.3125 91.049057 32050.367188 91.054688 533771.375 92.548279 37698.910156 92.553726 37993.472656 95.085609 40221.449219 97.1017 134201.0625 98.096733 21636.447266 109.064987 76336.390625 109.468018 17915.03125 119.049232 699350.5 125.05867 16367.31543 137.05954 13389794.0 137.081497 90896.476562 137.087387 32434.033203 137.131073 19807.277344 148.973236 22906.162109 149.059662 41194.90625 156.174515 3440413.75 162.062561 27896.951172 166.085846 126763.015625 168.174408 1216379.375 260.009338 20188.679688 275.195404 23565.945312 292.157501 103672.257812 292.22641 15545074.0 292.295105 106617.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016343061 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCC(=O)O INCHI=InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(16)17/h6-7,15H,2-5,8-13H2,1H3,(H,16,17)/b7-6- INCHIAUX=ADXWFAQLBCVKIA-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343061 SCANS=34 52.33416 103932.679688 54.086479 129874.945312 55.055031 1388877.5 57.070751 266148.15625 60.55172 544216.9375 62.72794 115518.796875 64.527458 129746.601562 68.148232 117237.890625 69.034302 297161.71875 69.070641 2647024.25 70.065887 1468299.375 71.086288 205729.8125 73.021729 117029.75 80.07164 108628.84375 83.086121 5458473.0 83.330109 139196.796875 84.045013 262018.140625 86.060631 2571014.0 86.065643 209891.203125 87.044617 21782650.0 87.384033 118103.414062 91.915817 146339.78125 92.549721 383646.53125 97.101547 2992053.75 98.055542 490482.40625 98.060463 28853482.0 104.071083 600062.375 113.624878 152113.09375 116.070808 4029180.25 126.090874 313189.09375 134.354126 160574.296875 156.156052 213223.140625 156.16423 197938.9375 156.174576 15321719.0 209.669296 138741.203125 224.200851 2288483.25 242.116913 181710.578125 242.131577 236378.578125 242.14444 581001.1875 242.160156 1610191.375 242.170303 1598622.125 242.211121 215823840.0 242.252426 859260.5 242.262924 1563858.875 242.277313 478598.40625 242.306793 181411.859375 253.611969 140920.796875 263.758087 143886.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343062 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCC(=O)O INCHI=InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(16)17/h6-7,15H,2-5,8-13H2,1H3,(H,16,17)/b7-6- INCHIAUX=ADXWFAQLBCVKIA-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343062 SCANS=35 55.055149 7485972.0 55.851391 608096.8125 57.070728 1326734.875 60.55167 2349271.25 64.900879 673448.0 68.050133 743122.1875 69.034348 794646.0625 69.067131 1177963.5 69.070633 11741376.0 70.065987 6160663.0 71.086304 1321753.875 75.44223 645113.6875 83.086143 22071396.0 84.044807 871456.3125 86.060654 13550518.0 87.044594 92579768.0 92.549782 2154452.5 97.101646 14093403.0 98.060463 128077520.0 104.070961 3220646.75 108.025719 634330.1875 112.076103 866072.75 116.070793 16281306.0 126.09053 1676868.375 128.652069 719788.9375 156.174561 69202944.0 224.201096 9440780.0 240.395416 1064702.125 242.116425 1266571.625 242.144043 2417341.75 242.159927 6103070.5 242.169907 5205944.5 242.211105 942402432.0 242.251251 4711245.5 242.262695 7057656.0 244.04747 928220.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343063 PEPMASS=250.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]cn1 INCHI=InChI=1S/C15H27N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h6-7,13-14,16H,2-5,8-12H2,1H3,(H,17,18)/b7-6- INCHIAUX=FRGYINKWYIFXMN-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343063 SCANS=36 53.446838 671382.875 55.055401 1146292.5 62.555759 3093150.75 64.108414 727053.375 66.907806 654988.6875 67.054893 1432726.0 68.049873 1062189.5 69.070953 1106048.0 70.065872 4610684.0 77.248718 749710.875 81.070381 2902854.75 82.053947 1700779.375 83.060944 209870240.0 83.086113 2360611.5 84.081306 14892165.0 89.697456 799175.875 92.549599 883481.3125 95.055878 1036781.5 95.060783 68773728.0 95.085876 4556248.0 97.101624 1133735.125 98.096817 1610535.875 112.087433 3660836.0 124.086937 7016509.5 137.132675 1936642.875 156.174423 19458314.0 168.174408 96458184.0 177.448471 746628.875 202.533432 760169.125 248.211761 16868898.0 250.142532 1962846.5 250.158157 2338927.0 250.173218 8242519.0 250.184021 6080604.0 250.227325 1210210176.0 250.270248 7569435.0 250.28125 9116327.0 250.2966 2992782.0 250.327393 1405082.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343064 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-10-13-20-15(16(22)23)12-9-11-14-21-17(18)19/h6-7,15,20H,2-5,8-14H2,1H3,(H,22,23)(H4,18,19,21)/b7-6-/t15-/m0/s1 INCHIAUX=FXBWQSUASQIDJR-XHPSBEMXSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343064 SCANS=37 50.642811 26168.851562 55.05529 42756.476562 60.056381 190157.3125 64.506363 25209.8125 69.070793 93293.625 70.065887 45877.046875 72.912354 29039.404297 81.817162 62477.695312 82.06562 31837.167969 83.085983 152466.40625 84.081337 4005715.5 84.085533 34840.082031 85.065193 147394.453125 86.096977 791626.125 88.437424 32793.734375 88.666206 29011.060547 92.552948 124532.625 94.06459 30853.300781 96.428146 30214.865234 97.101486 79924.273438 98.096848 591830.625 99.092018 407653.28125 102.091766 61992.945312 106.44136 33837.882812 110.685989 30176.966797 111.091904 388440.875 112.076019 529000.625 114.091492 79710.1875 114.102592 36852.925781 116.456108 33449.875 124.086884 55697.535156 124.33419 32083.625 126.102623 1318626.75 127.086617 985839.125 128.11824 2119523.0 128.125687 29712.96875 130.086182 279262.4375 134.742798 33557.753906 136.087006 74971.226562 142.086304 288326.75 144.113007 12099813.0 154.097122 493882.75 155.081757 55262.144531 156.174606 701530.3125 166.158829 51948.816406 172.094162 56476.988281 172.107986 814899.1875 184.058304 36412.914062 188.127258 34998.300781 199.099747 45155.6875 201.520676 36821.851562 209.013458 34306.492188 222.221329 1812898.5 224.236847 4698444.5 239.247055 150663.796875 240.231323 98025.203125 241.263885 70286.34375 249.232788 201676.46875 250.216583 74135.484375 264.242737 478940.6875 265.227448 37753.15625 266.212372 45330.976562 266.258392 745522.9375 267.242737 1769034.75 268.184357 43556.191406 268.226746 3043235.25 282.255005 40225.53125 283.284973 827618.5 285.251648 170181.046875 291.25415 88937.054688 309.264526 157124.078125 310.216217 98639.132812 310.248169 1248495.0 310.276978 32493.193359 327.194458 196033.6875 327.209961 152144.359375 327.274841 30458130.0 327.336639 153380.5625 327.355713 252815.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343065 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-10-13-20-17(19)21-14-11-9-12-15(18)16(22)23/h6-7,15H,2-5,8-14,18H2,1H3,(H,22,23)(H3,19,20,21)/b7-6-/t15-/m0/s1 INCHIAUX=MLWUZPUBEYRTHZ-XHPSBEMXSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343065 SCANS=38 50.642811 26168.851562 55.05529 42756.476562 60.056381 190157.3125 64.506363 25209.8125 69.070793 93293.625 70.065887 45877.046875 72.912354 29039.404297 81.817162 62477.695312 82.06562 31837.167969 83.085983 152466.40625 84.081337 4005715.5 84.085533 34840.082031 85.065193 147394.453125 86.096977 791626.125 88.437424 32793.734375 88.666206 29011.060547 92.552948 124532.625 94.06459 30853.300781 96.428146 30214.865234 97.101486 79924.273438 98.096848 591830.625 99.092018 407653.28125 102.091766 61992.945312 106.44136 33837.882812 110.685989 30176.966797 111.091904 388440.875 112.076019 529000.625 114.091492 79710.1875 114.102592 36852.925781 116.456108 33449.875 124.086884 55697.535156 124.33419 32083.625 126.102623 1318626.75 127.086617 985839.125 128.11824 2119523.0 128.125687 29712.96875 130.086182 279262.4375 134.742798 33557.753906 136.087006 74971.226562 142.086304 288326.75 144.113007 12099813.0 154.097122 493882.75 155.081757 55262.144531 156.174606 701530.3125 166.158829 51948.816406 172.094162 56476.988281 172.107986 814899.1875 184.058304 36412.914062 188.127258 34998.300781 199.099747 45155.6875 201.520676 36821.851562 209.013458 34306.492188 222.221329 1812898.5 224.236847 4698444.5 239.247055 150663.796875 240.231323 98025.203125 241.263885 70286.34375 249.232788 201676.46875 250.216583 74135.484375 264.242737 478940.6875 265.227448 37753.15625 266.212372 45330.976562 266.258392 745522.9375 267.242737 1769034.75 268.184357 43556.191406 268.226746 3043235.25 282.255005 40225.53125 283.284973 827618.5 285.251648 170181.046875 291.25415 88937.054688 309.264526 157124.078125 310.216217 98639.132812 310.248169 1248495.0 310.276978 32493.193359 327.194458 196033.6875 327.209961 152144.359375 327.274841 30458130.0 327.336639 153380.5625 327.355713 252815.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343066 PEPMASS=270.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-10-16-12-13(17)11-14(16)15(18)19/h6-7,13-14,17H,2-5,8-12H2,1H3,(H,18,19)/b7-6- INCHIAUX=ZXWXIIOLHNTQLS-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343066 SCANS=39 54.99868 17360.238281 55.055149 226590.484375 57.07069 54036.847656 67.550171 67318.351562 67.553383 20555.679688 68.050346 93050.195312 69.07061 402274.34375 70.065903 21890.794922 71.086128 53375.964844 83.086113 828725.25 86.060593 527556.3125 86.09684 71078.632812 88.039886 83779.90625 92.547821 38850.109375 92.554077 105535.625 95.08596 29457.851562 97.101646 437839.5 100.076057 2482100.5 100.112457 86164.570312 114.055161 43632.207031 116.070847 359635.65625 121.064903 22736.308594 128.070694 119521.78125 130.050034 74907.398438 132.065506 1016247.5625 132.101547 52803.5 137.475006 22448.707031 140.143051 49621.984375 144.065445 3305131.25 144.10173 43942.683594 206.190369 242720.515625 224.183273 87261.546875 224.200668 6450268.0 224.235306 1861158.5 242.210892 26516.984375 252.194595 36843.289062 270.094696 41115.785156 270.12793 63072.457031 270.146301 201871.46875 270.157745 192286.328125 270.206024 29383894.0 270.240326 1836768.0 270.267487 162892.828125 270.334534 28627.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016343067 PEPMASS=336.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-17(21)18(22)14-15/h6-7,10-11,14,16,20-22H,2-5,8-9,12-13H2,1H3,(H,23,24)/b7-6- INCHIAUX=RXQSELMSJKWOOU-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343067 SCANS=40 51.072929 2890.296387 55.055119 26277.970703 57.070679 5945.57959 59.061089 10092.895508 65.039421 3764.847168 67.054901 9368.68457 69.07061 43577.265625 70.06588 9101.902344 71.086197 5431.225586 72.55172 5231.475098 80.954697 4300.080078 81.070541 22320.492188 83.081329 7070.66748 83.086113 121626.179688 84.052544 6211.071289 84.081284 3312.456543 85.219673 3374.926025 86.328392 2942.197998 88.039772 28893.912109 91.054916 9218.227539 92.553062 17212.779297 95.085907 21098.185547 97.10157 64997.460938 107.049294 15469.982422 111.044281 39886.082031 114.102783 9689.625977 119.049263 6471.310059 121.065338 5154.493652 123.044113 43117.375 125.165024 3276.013428 128.070572 49481.304688 131.048798 5096.360352 135.03331 8682.743164 135.043915 301708.25 135.054611 8090.936523 137.059494 188060.328125 137.132095 7095.60791 139.038773 562554.0 142.086182 10129.488281 146.060272 8232.920898 149.059586 46684.195312 152.058167 6925.940918 152.070404 131186.8125 153.054214 4473.57666 154.158524 11944.654297 155.053818 3714.921143 156.1745 501287.0 163.024872 5954.915039 163.038681 175152.015625 164.05603 7711.435059 164.070312 247398.890625 164.084763 7530.012695 166.086029 466272.0 166.158752 85824.273438 166.172089 6936.364746 168.174393 46385.507812 169.466766 3177.94751 175.075439 7597.43457 181.04924 363594.28125 181.065903 3957.316406 184.170731 3521.674072 185.096283 3680.604736 196.204498 3439.103027 198.075897 47203.320312 206.116943 62785.664062 206.634705 3698.263428 210.075821 63188.449219 212.164108 156145.109375 220.132629 11064.617188 223.170227 3602.560059 264.161987 7552.8125 267.290833 3417.919189 276.197266 4352.254883 278.178314 12342.029297 279.18158 11872.393555 290.210815 1410334.625 318.20694 5446.154297 333.268738 4983.433594 336.216125 3241465.5 336.298218 16690.142578 336.328613 26582.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016343068 PEPMASS=336.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-17(21)18(22)14-15/h6-7,10-11,14,16,20-22H,2-5,8-9,12-13H2,1H3,(H,23,24)/b7-6- INCHIAUX=RXQSELMSJKWOOU-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343068 SCANS=41 55.055141 125206.195312 57.070789 21963.521484 58.125912 8622.702148 60.04528 10063.8125 67.054871 44241.148438 69.067207 13255.455078 69.070648 196190.0625 70.043571 9838.876953 70.065903 29208.136719 71.086166 20450.308594 72.551888 10007.854492 75.636047 10634.960938 81.070412 78072.4375 83.086098 482244.25 84.052521 22616.675781 84.081413 14900.425781 88.039848 114022.25 90.496986 9355.794922 91.054909 31793.980469 92.550987 46450.757812 93.034126 10449.90625 95.085922 79996.117188 97.101624 257023.015625 107.049133 59269.449219 111.04435 148813.34375 114.102547 34267.027344 118.065262 13008.510742 119.049347 39786.378906 121.065193 12770.705078 123.044167 142551.3125 125.059891 23547.419922 128.070602 184011.421875 131.048782 15681.34375 135.043961 1220168.75 137.059601 778361.375 137.132309 26309.931641 139.038834 2164664.25 142.086136 28447.550781 146.059982 23709.294922 148.075714 11973.223633 149.05983 160353.859375 151.062622 20631.982422 152.070541 441422.4375 152.080582 12131.755859 153.05423 14617.186523 154.15921 48254.640625 156.174561 1857362.875 161.058762 11750.936523 162.054169 13102.345703 163.024597 19445.671875 163.038712 631462.9375 164.056274 24084.457031 164.070374 945108.0 166.086105 1770942.25 166.158798 325908.53125 168.174484 147499.6875 175.075378 19494.712891 181.049332 1267489.0 189.090942 15735.288086 194.081238 16203.539062 198.075882 146045.875 204.208176 14118.673828 206.117401 201353.703125 206.136948 13256.128906 210.075928 247230.34375 210.094955 16814.894531 212.147736 10329.046875 212.164169 570297.1875 220.132919 42298.886719 264.16214 31239.902344 273.182465 17202.878906 278.179718 15151.34668 279.182129 13987.199219 290.144501 35041.316406 290.210938 5156019.5 318.206848 22258.722656 336.131378 72490.664062 336.216278 11113595.0 336.301331 63896.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016343069 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-11-12-17-15(16(18)19)13-14(2)3/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,18,19)/b9-8- INCHIAUX=DRTQQJFSCVGHAG-HJWRWDBZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343069 SCANS=42 55.052929 93008.21875 55.055119 788453.9375 56.058319 102208.585938 57.070599 179602.40625 67.054893 149229.0625 67.559471 135674.328125 69.07061 1367233.125 70.066277 71109.359375 71.086159 128845.46875 76.987511 54671.027344 81.07045 304077.0 83.086121 2655793.25 84.081383 135472.15625 84.653084 64735.648438 85.101921 72991.125 86.060478 204257.0625 86.096947 1647947.875 88.039848 2800613.5 89.906143 79580.078125 90.670631 64912.191406 92.547562 86291.9375 92.553909 333890.5625 95.086143 327072.375 97.095551 88036.015625 97.101624 1690234.0 98.096802 197668.421875 100.076187 993968.625 100.112473 2324930.5 100.117897 37563.863281 100.119087 64027.503906 103.664848 76509.546875 108.535477 53869.792969 116.07093 133555.796875 116.107201 102001.21875 126.127197 70066.523438 132.065552 519268.34375 132.101837 890569.1875 140.143188 1330434.0 144.06546 1433897.5 144.1017 722208.125 154.158859 313595.625 168.174576 349907.53125 182.189545 155393.796875 206.189438 108633.109375 224.200653 2560594.25 224.236938 46373720.0 224.27301 191447.03125 224.282974 334200.5 242.248245 115587.765625 270.181183 494821.28125 270.206726 12324300.0 270.242249 61355900.0 270.288879 274774.125 270.303345 403400.09375 270.320618 194505.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016343070 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-11-12-17-15(16(18)19)13-14(2)3/h8-9,14-15,17H,4-7,10-13H2,1-3H3,(H,18,19)/b9-8- INCHIAUX=DRTQQJFSCVGHAG-HJWRWDBZSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343070 SCANS=43 52.805431 60219.023438 55.053101 29836.119141 55.055462 56746.917969 60.05645 214239.5 67.567329 28598.675781 69.070801 73282.359375 69.502441 16135.412109 70.066002 83333.703125 70.073982 28204.5625 71.06929 18936.953125 71.086403 19748.800781 72.081482 695913.375 73.084839 225005.625 83.086082 107538.90625 84.081337 484624.3125 84.089493 60690.753906 85.079803 28060.771484 85.084633 196960.140625 86.097214 22230.748047 88.039833 20756.353516 92.551376 90232.445312 97.076462 483943.28125 97.101677 57724.664062 98.073639 40939.902344 98.079567 211452.609375 98.104874 27766.701172 100.075897 39244.238281 100.112297 31394.433594 100.525467 19281.21875 105.021103 16359.950195 114.086388 52955.1875 114.102783 8012795.5 115.099564 505407.75 115.106262 3808633.75 128.115479 22114.572266 144.065384 43737.40625 167.394104 19493.041016 169.179321 18754.353516 210.22139 3339839.5 211.171188 49082.46875 211.182892 162687.09375 211.191132 126611.835938 211.224716 23345464.0 211.258392 98744.804688 211.266891 157418.515625 224.201553 98701.382812 224.236603 395476.375 228.250168 23192.013672 236.220734 27447.410156 253.246231 425178.28125 270.207428 537501.625 270.243927 563592.625 270.272491 13026287.0 270.321014 70800.4375 270.333344 82434.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016343071 PEPMASS=278.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-8H,3-6,9-13H2,1-2H3,(H,15,16,17)/b8-7- INCHIAUX=QLHGWGBBAFJJRF-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343071 SCANS=44 54.313591 114123.640625 54.825939 131191.25 55.052719 210635.875 55.055119 2944430.0 55.243328 112452.789062 57.07061 409340.46875 58.06599 1586887.125 69.070641 4713484.0 69.074463 191956.84375 69.542969 511221.71875 69.546356 136905.15625 70.065933 314436.53125 71.086014 304200.90625 72.081429 272729.28125 83.086113 7305290.0 83.091057 344668.0625 84.081734 202631.53125 92.547913 302927.34375 92.554382 635856.1875 97.101578 4195248.5 121.064972 531004.875 122.027206 868627.875 122.06842 544567.6875 138.022156 707638.0 140.014877 421540.09375 140.03743 68612472.0 152.03743 49390672.0 166.053253 265295.53125 182.190125 4378810.5 194.084183 240124.71875 196.205429 1268200.5 278.059509 255459.109375 278.097351 453987.65625 278.114594 1417758.0 278.127563 1257111.125 278.17804 216470608.0 278.229614 1146085.375 278.23996 1631702.875 278.259827 793037.5625 278.282288 210023.21875 278.291534 181770.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016343072 PEPMASS=278.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-8H,3-6,9-13H2,1-2H3,(H,15,16,17)/b8-7- INCHIAUX=QLHGWGBBAFJJRF-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343072 SCANS=45 51.025669 41660.605469 52.96352 43057.03125 55.055099 561757.5625 57.070721 66549.289062 58.06588 164167.28125 69.067139 81043.03125 69.070641 907935.375 69.543549 81027.203125 71.086441 54244.578125 71.143227 64499.445312 72.081444 131866.375 83.081322 95006.257812 83.086128 1379132.375 84.884697 72422.078125 92.553207 257296.15625 97.10157 677348.25 111.899307 62797.300781 122.027496 180391.65625 138.021759 98313.203125 140.037476 12368906.0 152.037476 8999180.0 182.190308 767809.9375 196.206161 393442.5625 250.229736 62513.46875 252.870804 63526.789062 278.115753 287134.84375 278.178131 43011304.0 278.258301 1643415.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343073 PEPMASS=278.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-8H,3-6,9-13H2,1-2H3,(H,15,16,17)/b8-7- INCHIAUX=QLHGWGBBAFJJRF-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343073 SCANS=46 55.052921 5216.172852 55.055161 40635.445312 56.28231 2926.74707 57.07066 8680.24707 58.065941 24709.296875 62.304192 2832.948242 63.08762 2477.889648 64.795341 2551.925049 65.05629 4394.896973 66.904602 2716.880127 67.054932 3017.037109 68.027161 2658.234863 69.067818 2940.598145 69.070618 84936.679688 69.073593 1928.409546 69.543007 14786.388672 70.066078 3710.754395 70.481323 2725.946533 71.086243 5437.720215 72.081482 6601.589355 77.176132 2861.079102 79.691917 3463.131592 81.070427 13631.72168 82.073837 4486.975098 83.060921 15033.537109 83.086113 145331.765625 84.064583 5890.132324 84.081718 3871.890625 86.775749 2930.746582 92.550102 7295.327637 92.555122 3643.768555 95.060806 2902.301514 95.08577 9575.53418 96.996353 3076.883057 97.101601 81683.140625 111.777603 3952.669189 112.087486 3885.099609 121.064522 16377.076172 122.027184 20621.460938 122.068253 14203.732422 123.069923 5519.066895 124.086731 7049.577148 131.04892 31101.652344 137.132172 29772.396484 138.021988 7716.494629 138.135773 37710.464844 140.008331 4844.011719 140.03743 1452998.125 140.059845 10633.759766 146.096115 10116.808594 147.099274 6512.413086 147.43396 2871.676025 152.03743 954964.3125 163.07486 11080.057617 166.053085 4914.206543 174.120392 7039.124512 182.19017 69119.671875 196.18692 10294.65625 196.205887 20429.521484 204.616333 3551.922363 207.185089 35835.226562 208.188705 140057.5 250.227036 11425.304688 260.228973 1527303.75 275.937897 5483.490234 278.114197 39156.453125 278.127136 23477.310547 278.178101 6365826.0 278.201813 99763.695312 278.239349 448353.375 280.415497 3367.096191 END IONS BEGIN IONS TITLE=CCMSLIB00016343074 PEPMASS=300.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-8H,3-6,9-13H2,1-2H3,(H,15,16,17)/b8-7- INCHIAUX=QLHGWGBBAFJJRF-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343074 SCANS=47 53.452579 9132.291016 55.055191 47299.171875 57.07085 8573.933594 58.066051 44050.25 67.055 64750.375 68.058327 25588.380859 69.070618 90921.875 70.06588 206634.3125 71.069077 36022.207031 72.081467 130041.648438 72.924141 10595.536133 75.038368 39593.988281 77.09584 9786.400391 81.070473 124032.34375 82.073837 42556.699219 83.086166 174313.125 84.081268 31584.320312 85.084427 10163.120117 88.076187 66293.671875 95.085991 134836.375 96.080971 17896.677734 96.089233 71401.875 97.101509 81949.492188 98.060471 45698.085938 98.097061 12975.991211 101.059914 11202.128906 102.055267 76899.304688 102.604523 11109.838867 109.101196 18112.042969 110.09697 125306.09375 110.104172 14810.916992 114.055077 33168.066406 116.070824 242311.5 117.069939 10045.487305 118.065208 45427.0625 119.068573 31045.275391 124.11216 25160.802734 130.086166 38882.445312 130.977188 175713.78125 132.065628 21878.427734 132.080673 222192.171875 133.084106 192200.921875 137.132401 41346.605469 138.135666 37616.351562 144.080673 4174396.5 145.049469 61899.230469 145.084137 3912676.25 154.15863 39829.648438 156.102036 76500.570312 156.174713 23427.177734 157.177551 20712.648438 162.019333 225415.1875 166.159302 26901.431641 168.174469 2252722.5 169.177933 2591162.5 174.019623 161120.859375 182.189545 83289.179688 194.190079 287582.03125 196.205826 2305084.5 212.200409 119767.09375 214.18103 14586.667969 222.185211 53954.722656 240.195389 1957689.25 254.210388 106079.539062 258.178864 13012.616211 258.205994 274724.125 282.206207 49787.707031 298.144501 31276.896484 300.088806 112040.078125 300.160034 17516146.0 300.216034 1114381.75 300.25116 2202718.5 300.286652 22205.548828 318.171295 38241.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016343075 PEPMASS=295.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-8H,3-6,9-13H2,1-2H3,(H,15,16,17)/b8-7- INCHIAUX=QLHGWGBBAFJJRF-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343075 SCANS=48 55.052719 4388.136719 55.055099 47055.953125 57.07074 10535.848633 58.06588 16410.287109 63.27293 3732.74292 69.067192 8740.041016 69.070641 87346.242188 69.543098 23673.410156 70.065697 5698.785645 71.086189 7836.32373 75.657677 3908.979004 83.086128 169159.859375 92.55014 14898.250977 92.555367 5519.974609 97.095558 5295.191406 97.101639 93961.929688 105.340393 4571.51123 109.942108 4404.976074 122.026848 11789.980469 138.022049 18263.019531 140.037445 1701312.375 144.080338 10058.605469 152.037445 1128261.875 182.189972 70036.976562 190.708664 4744.70166 196.205734 18555.726562 214.99649 5214.985352 278.114777 58884.117188 278.127625 56892.167969 278.178101 10003230.0 278.227142 47068.269531 278.241852 76094.054688 278.259521 28150.511719 295.243011 14058.855469 295.318207 57640.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016343076 PEPMASS=295.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-8H,3-6,9-13H2,1-2H3,(H,15,16,17)/b8-7- INCHIAUX=QLHGWGBBAFJJRF-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343076 SCANS=49 53.001171 15004.982422 55.05286 25762.591797 55.055069 165088.515625 56.33181 14148.066406 57.070641 45555.878906 58.065899 69114.195312 69.067169 34603.6875 69.07061 379181.6875 69.543022 94066.445312 83.081291 35598.050781 83.086113 683041.5625 83.091042 35171.496094 92.549103 28661.951172 92.554993 32884.503906 97.101547 402826.1875 97.552269 18507.408203 105.242661 19746.570312 122.027061 74156.078125 138.021942 51306.429688 138.062027 26984.71875 140.014755 41637.140625 140.03743 7339266.0 144.080521 26472.041016 152.037399 5069679.5 160.775406 18814.865234 166.052368 29204.996094 182.190262 338350.75 196.205872 72237.953125 278.059235 36753.5 278.09668 82996.085938 278.114014 273797.6875 278.12735 192956.546875 278.17804 43354476.0 278.226868 255345.59375 278.241028 290931.03125 278.260254 115604.6875 295.240204 64662.222656 295.31781 152736.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016343077 PEPMASS=295.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-8H,3-6,9-13H2,1-2H3,(H,15,16,17)/b8-7- INCHIAUX=QLHGWGBBAFJJRF-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343077 SCANS=50 55.055141 47647.195312 55.294331 4247.59375 58.065979 14198.400391 65.248253 4501.562012 69.067169 8042.952637 69.07061 79750.0625 69.542992 20913.449219 70.89698 4071.823242 71.074043 6710.081543 71.086121 5996.784668 72.419937 4469.953125 76.908234 4533.026367 83.081306 8521.540039 83.086121 175112.328125 90.971542 8326.165039 90.977097 111842.632812 92.550888 5357.34668 97.101562 83948.859375 115.704758 5104.115723 121.54567 4495.069824 122.027039 16333.292969 127.074623 4630.379883 134.097137 12022.327148 137.059616 4732.449219 138.02182 16943.021484 138.062714 6307.254395 139.063919 11232.84375 140.03743 1633966.125 140.066513 6246.383789 144.080719 8892.227539 152.037415 1107127.125 153.329849 4217.459961 158.963943 84735.203125 160.073273 9168.072266 162.0914 10046.40625 169.180496 4531.360352 174.091034 25799.1875 179.826279 4861.478027 182.190079 75799.554688 189.001923 4941.80957 196.206207 16908.289062 226.951447 21151.285156 249.2164 7972.69043 259.232483 17593.306641 278.061127 7757.500488 278.079529 12359.220703 278.096252 19528.632812 278.115173 73326.078125 278.12796 67563.796875 278.17807 9643018.0 278.227997 28998.9375 278.241943 63300.542969 278.259827 27134.390625 295.201508 14379.705078 295.247742 30713.115234 295.318481 373670.8125 295.354004 8361.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016343078 PEPMASS=300.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H29NO4/c1-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13(2)21-14(3)18/h8-9,13,15,17H,4-7,10-12H2,1-3H3,(H,19,20)/b9-8-/t13-,15+/m1/s1 INCHIAUX=WVQNTSUEZKEYGL-DQOKEGCPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343078 SCANS=51 50.605499 13795.753906 55.0546 208725.4375 56.049911 55608.007812 57.07008 57430.855469 58.065578 34302.503906 67.054932 149405.28125 68.057747 25819.847656 69.070618 377839.96875 70.065826 569443.0625 71.068542 84061.320312 71.085747 25289.476562 81.07048 270473.84375 81.074913 38520.804688 82.07312 74470.578125 82.626747 22568.451172 83.08609 851808.5 84.081093 89749.96875 85.028374 49447.113281 85.08387 30819.925781 86.060013 41394.628906 88.076187 274038.9375 92.551163 70663.742188 95.085899 378187.03125 96.080597 54896.875 96.089363 132526.46875 97.101501 440547.375 98.060463 283195.875 98.096619 48802.019531 101.059593 66052.148438 102.049423 29068.757812 102.055229 372547.28125 109.101479 41408.796875 110.09668 661125.25 111.115936 19388.642578 112.111816 25029.611328 114.055008 125566.421875 116.070778 1073604.25 117.070107 18632.572266 118.065628 93586.304688 119.068283 72081.976562 120.065369 35071.125 122.09697 24021.591797 124.112259 130466.765625 128.106491 32328.693359 130.086487 133173.75 132.06575 113137.023438 132.080643 444596.96875 133.08429 339294.96875 137.132156 112627.523438 138.126434 37455.339844 138.135437 56075.539062 143.073059 23972.417969 144.056885 50181.296875 144.080643 7606658.5 144.103928 62885.679688 145.050049 278364.5625 145.084106 7482699.0 145.093323 46756.265625 153.150589 24006.791016 154.158951 216425.84375 156.10173 397061.0625 156.174805 101168.21875 157.177521 40017.023438 166.15892 196742.90625 168.1633 71771.25 168.174423 4140649.5 169.177902 4913860.0 169.207809 26189.833984 170.117081 59409.089844 174.075897 29049.351562 174.090912 45945.925781 194.174789 21873.277344 194.190125 1355350.875 196.205795 351273.125 212.200562 514293.5625 214.180603 36856.9375 222.184952 273363.625 240.14653 90402.96875 240.157532 131191.046875 240.172958 181745.640625 240.195343 9412425.0 240.292725 21400.615234 251.164368 22803.248047 254.210831 495851.59375 258.178955 30714.792969 258.205811 1010492.0 282.206329 160156.34375 300.126984 53150.015625 300.163177 1091981.125 300.218475 4856235.0 300.253204 3849881.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343079 PEPMASS=300.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H29NO4/c1-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13(2)21-14(3)18/h8-9,13,15,17H,4-7,10-12H2,1-3H3,(H,19,20)/b9-8-/t13-,15+/m1/s1 INCHIAUX=WVQNTSUEZKEYGL-DQOKEGCPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343079 SCANS=52 55.05521 24653.027344 56.050152 12139.632812 58.48143 8452.125977 63.20274 8788.004883 64.416679 8524.827148 64.672256 8212.411133 64.827499 9098.65625 67.054962 143747.84375 68.058388 50395.257812 69.070587 49372.917969 70.061996 18892.619141 70.065857 468244.5625 71.062798 10411.383789 71.069191 125903.492188 79.055222 10594.780273 81.070503 274433.59375 82.073807 109510.109375 82.589943 8558.109375 83.08609 69733.085938 84.08123 85827.820312 84.089333 18970.503906 85.084686 26134.007812 87.101753 8067.57959 88.076347 20168.234375 89.060432 13096.507812 92.547363 17303.603516 92.553101 39072.339844 95.085968 317130.1875 96.089302 173445.734375 97.101402 29108.464844 98.097023 22131.544922 99.099968 10919.607422 102.055382 19682.871094 109.101357 46927.460938 110.096909 27524.171875 110.10495 35647.058594 115.054207 10101.870117 116.057968 11488.614258 116.070824 34882.152344 117.057602 9568.875977 117.070107 38167.1875 118.065773 118360.6875 118.073692 22651.203125 119.068687 94936.710938 119.725937 9319.799805 132.08075 596078.0625 133.084167 453401.0625 137.132477 109285.820312 138.135834 94135.242188 140.142609 15478.693359 143.073532 25573.814453 144.057022 73911.25 144.062149 38562.078125 144.080688 9731322.0 144.099579 60441.261719 144.104202 72761.429688 145.039474 16130.807617 145.052872 36028.648438 145.084122 9627055.0 145.102722 48712.570312 145.107971 66257.320312 154.159698 12820.613281 156.10199 12843.641602 156.174652 40965.898438 157.178391 50644.476562 168.174484 5423031.0 168.203964 32513.929688 169.177917 6198416.5 169.207687 37085.949219 182.190979 12764.585938 183.192734 18561.568359 194.189651 55555.246094 196.205963 22696.300781 212.199173 20686.320312 240.195297 398886.3125 254.210556 23700.050781 258.206146 55895.363281 268.450165 12153.083008 300.161682 181522.328125 300.219208 250750.25 300.250824 5323437.5 300.321655 43099.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016343080 PEPMASS=358.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H31NO6/c1-2-3-4-5-6-7-8-9-13-19-15(18(23)24)12-14-25-17(22)11-10-16(20)21/h6-7,15,19H,2-5,8-14H2,1H3,(H,20,21)(H,23,24)/b7-6-/t15-/m0/s1 INCHIAUX=IXMMEQULOPTWHZ-XHPSBEMXSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343080 SCANS=53 50.405182 1882.617432 51.6404 2156.251465 54.501701 1974.437256 55.055061 6171.618652 56.050209 1998.511108 69.07061 10895.15332 70.065758 12172.96582 74.060837 6095.624023 83.086166 27961.576172 84.081306 12493.225586 86.232727 2473.075439 88.039993 8952.712891 88.075844 3785.880127 92.551498 3530.284668 95.085999 4389.05127 97.101639 15823.369141 97.576302 2136.665527 98.097107 3045.109131 101.023849 8769.25 102.055153 18440.767578 105.070236 5657.551758 114.055229 44056.464844 120.06543 4867.635742 128.070999 4658.338379 132.065216 5233.054688 132.879868 2532.031006 156.174866 3224.240967 166.159103 7100.690918 168.174576 41355.425781 174.09166 5319.336914 175.096497 12779.583984 182.190216 3117.740234 191.091858 2081.812744 194.190155 184983.375 194.807358 2557.609619 203.056183 5991.397949 203.086227 29443.058594 212.165375 9800.649414 212.200409 54490.617188 212.219101 3665.754395 232.0802 3298.6604 240.173813 3991.928223 240.195374 238713.640625 258.206085 108966.203125 260.238159 3132.253418 312.217529 6379.270996 331.191193 2859.476318 340.246338 12202.996094 358.222687 547995.0625 358.344238 52616.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016343081 PEPMASS=358.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H31NO6/c1-2-3-4-5-6-7-8-9-13-19-15(18(23)24)12-14-25-17(22)11-10-16(20)21/h6-7,15,19H,2-5,8-14H2,1H3,(H,20,21)(H,23,24)/b7-6-/t15-/m0/s1 INCHIAUX=IXMMEQULOPTWHZ-XHPSBEMXSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343081 SCANS=54 50.14241 3588.580566 50.147121 3681.086914 53.039379 4059.880127 55.018581 5302.869629 55.052959 4871.987305 55.055149 47430.953125 56.0504 7143.944824 56.590389 4269.527832 57.070621 11637.75293 60.047829 6043.591309 63.554699 4052.509033 65.040817 4152.167969 66.648598 4242.330566 67.055 11450.157227 68.73069 3923.266846 69.067207 8229.998047 69.070618 83086.679688 70.065857 93097.96875 71.086273 7708.325684 73.028992 6253.953125 74.024147 7904.763184 74.060677 40687.023438 75.044693 10584.112305 75.131882 4391.945312 79.706841 4842.999023 81.070503 25689.460938 83.086113 196570.21875 84.044708 5060.9375 84.08136 110071.351562 85.028877 5469.566406 85.087486 4379.165527 86.060677 30722.410156 87.768044 5615.943848 88.035316 6209.409668 88.039948 72260.828125 88.07621 37924.550781 89.554024 7187.334961 92.552559 7673.392578 95.08606 25587.076172 96.081589 8817.413086 97.101532 116921.460938 98.096626 21671.160156 101.023697 95170.53125 102.055313 193068.734375 103.039124 19614.857422 110.096779 16542.451172 114.055168 421151.53125 114.062019 5338.153809 119.034187 5091.181641 120.065651 44932.800781 128.070831 36036.957031 128.107117 10642.415039 132.065552 48621.519531 137.132416 7622.058594 138.127701 6357.750977 142.086151 5978.609863 154.158569 16770.548828 156.174484 18142.589844 157.049667 6340.983398 165.230942 5294.330566 166.158798 47399.433594 168.174515 265342.3125 182.189926 14460.175781 194.190201 1448271.375 203.054794 36073.796875 212.167206 70483.15625 212.200592 433850.28125 212.221725 11787.737305 220.081482 15063.1875 232.080841 28107.990234 240.145767 12130.691406 240.195419 2085717.125 258.206055 905587.9375 261.101013 5350.601074 278.178986 6477.479004 279.186005 5231.663574 304.147278 5636.87793 311.530701 5470.440918 312.21701 19413.046875 340.211761 11101.479492 358.130615 27214.09375 358.221802 3993523.0 358.295715 14405.893555 358.314636 30603.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016343082 PEPMASS=260.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1ccccc1 INCHI=InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-12-16-19-17-15-18-13-10-9-11-14-18/h6-7,9-11,13-14,19H,2-5,8,12,15-17H2,1H3/b7-6- INCHIAUX=YYDGJQABWKHSPV-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343082 SCANS=55 51.023739 155541.921875 55.055099 633875.0625 61.750629 107496.328125 65.058067 408686.71875 67.055283 151538.578125 69.070618 1073485.875 69.21656 153834.78125 70.065933 123587.375 76.173187 114122.171875 77.039619 236298.59375 79.054947 382565.15625 80.094551 117243.375 81.07058 152450.5 83.086159 1830439.375 84.081284 266886.875 90.751068 131659.984375 92.551697 665390.4375 95.049301 206868.296875 97.101509 1178521.75 103.054764 540700.875 105.055672 470051.40625 105.070198 71650864.0 105.08152 387171.9375 105.084427 338009.65625 105.089142 252101.125 109.438713 130831.453125 109.513283 147429.96875 117.069931 265102.03125 120.081017 334810.03125 122.0961 749279.375 134.096344 6987467.5 156.174469 367312.8125 168.174469 3382510.25 175.355347 130004.492188 260.115662 189275.859375 260.147186 236961.90625 260.163452 398628.90625 260.179657 1404649.75 260.19104 1010642.75 260.236938 192648432.0 260.282471 1219840.875 260.294037 1320430.0 260.310547 608917.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016343083 PEPMASS=260.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1ccccc1 INCHI=InChI=1S/C18H29N/c1-2-3-4-5-6-7-8-12-16-19-17-15-18-13-10-9-11-14-18/h6-7,9-11,13-14,19H,2-5,8,12,15-17H2,1H3/b7-6- INCHIAUX=YYDGJQABWKHSPV-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343083 SCANS=56 50.338661 41318.046875 51.446621 53986.621094 55.055248 262383.9375 64.012032 49725.867188 65.057953 258961.84375 67.054802 76704.59375 69.070572 566631.8125 70.065918 114783.640625 71.086128 59325.855469 72.074654 56264.804688 79.054962 210026.59375 83.086113 847675.25 84.081253 152254.140625 84.754257 57390.773438 91.055489 62361.8125 92.549583 161741.578125 94.317917 53459.746094 95.049202 86929.53125 95.085838 122546.601562 97.10154 518611.40625 99.734673 53499.09375 103.054573 203845.296875 105.046692 69868.984375 105.055679 241963.890625 105.070198 37916116.0 105.075623 717663.9375 105.081451 199973.4375 105.085037 280853.1875 105.105141 57486.402344 108.225769 52606.390625 117.07 163922.75 120.080452 106428.203125 121.518677 53713.832031 122.096283 389054.03125 134.08107 77228.65625 134.085632 60842.664062 134.096359 3916601.75 134.106918 125287.34375 144.227249 59225.402344 149.390533 55732.332031 154.158508 61914.164062 156.173935 208905.265625 168.174393 1819570.5 204.236862 62891.769531 254.110931 60739.382812 260.163361 229122.234375 260.179657 797798.0625 260.190887 569830.0 260.236969 115791536.0 260.282288 675379.125 260.29422 897426.375 260.311066 295692.96875 260.343567 118605.851562 279.368774 60045.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016343084 PEPMASS=315.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_cis-4-decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-9-13-21-14-12-17-16-22-20-11-10-18(23)15-19(17)20/h6-7,10-11,15-16,21-23H,2-5,8-9,12-14H2,1H3/b7-6- INCHIAUX=GXUKHKGXOZDUQX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343084 SCANS=57 51.749142 8748.303711 55.05518 14292.818359 64.66729 12281.324219 67.054916 110956.953125 69.07019 12144.820312 70.065842 329015.4375 72.045013 35609.304688 75.052757 12215.660156 81.065987 20135.109375 81.070473 222512.390625 83.086128 37525.964844 84.081421 73066.851562 92.549026 58336.128906 92.555298 25513.158203 95.080292 24594.609375 95.085991 272801.21875 109.101387 46235.402344 113.356529 13875.862305 115.054611 41794.066406 116.082176 13818.588867 117.057419 30355.046875 118.049957 214792.28125 125.317574 12082.776367 132.080856 143946.546875 133.065063 22792.511719 133.60231 11835.289062 134.05986 268871.34375 137.132401 102779.101562 140.143616 22264.214844 142.065552 26379.898438 144.080597 154673.125 148.075531 1381077.625 154.158524 15841.550781 156.175079 76894.828125 159.06665 13770.716797 160.024139 27508.871094 160.033096 15653.040039 160.039673 41256.785156 160.047714 130858.734375 160.053879 100413.625 160.07547 20371728.0 160.097595 94016.4375 160.103287 128462.40625 160.11116 53420.910156 160.133865 21742.597656 166.158722 43977.339844 168.145828 31883.888672 168.151672 43509.914062 168.174469 6843099.0 168.203918 41525.382812 174.091293 33213.441406 182.190994 22396.404297 184.169434 113228.914062 186.086929 13373.045898 194.190308 273735.09375 240.195633 48580.640625 298.213501 89028.484375 315.18219 62998.261719 315.24231 4503667.5 315.318665 31831.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016343085 PEPMASS=315.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_cis-4-decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-9-13-21-14-12-17-16-22-20-11-10-18(23)15-19(17)20/h6-7,10-11,15-16,21-23H,2-5,8-9,12-14H2,1H3/b7-6- INCHIAUX=GXUKHKGXOZDUQX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343085 SCANS=58 65.19532 15782.050781 65.281982 17118.826172 67.055061 140558.109375 69.070473 18795.164062 70.06218 16189.588867 70.065903 334051.15625 81.070503 249737.90625 83.086159 32497.490234 84.081306 82025.085938 92.549103 84669.679688 92.555283 33383.488281 95.085983 353525.59375 104.928131 18214.832031 109.101196 49468.277344 115.054443 54720.339844 117.057617 25051.763672 132.080765 166453.921875 134.059875 297854.0625 137.132156 132241.828125 142.065506 36009.605469 148.075531 1506785.375 148.087646 41522.421875 156.174667 67571.109375 159.067398 26219.189453 160.023529 22893.128906 160.047653 143581.25 160.054169 94440.203125 160.075516 22328098.0 160.103119 159968.140625 160.118362 29880.476562 168.135941 31799.617188 168.174469 8013324.5 168.203781 56702.835938 182.189941 45176.769531 298.212311 72739.726562 315.242584 5835296.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343086 PEPMASS=315.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_cis-4-decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H30N2O/c1-2-3-4-5-6-7-8-9-13-21-14-12-17-16-22-20-11-10-18(23)15-19(17)20/h6-7,10-11,15-16,21-23H,2-5,8-9,12-14H2,1H3/b7-6- INCHIAUX=GXUKHKGXOZDUQX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:4838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343086 SCANS=59 57.588619 1992.285645 70.065483 2598.963379 76.457802 1961.348267 80.760147 1879.5177 84.0812 2895.853271 92.552849 3529.747559 95.08593 3929.930176 111.413857 1900.730713 118.049767 5859.179688 132.080475 3445.415771 144.080215 14047.658203 148.075577 7700.326172 160.075439 125815.710938 164.37085 2066.466797 166.15918 2697.457764 168.174408 28273.570312 184.206604 2605.683105 186.327194 2217.112305 194.190002 4002.05127 295.856049 2130.663574 297.232788 10308.944336 315.241669 21843.380859 315.304321 2919.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016343087 PEPMASS=264.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h6-7,13H,2-5,8-12H2,1H3,(H,14,15,16)/b7-6- INCHIAUX=HTAPCSJTGPNNFY-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343087 SCANS=60 55.055099 137892.34375 56.050468 10780.241211 57.07069 18642.976562 58.06591 16539.828125 66.039642 8545.53418 69.066803 5093.913574 69.07061 199781.5625 69.073479 2987.845703 69.074532 4656.582031 70.066269 6243.521484 71.086212 16776.765625 81.070488 9254.723633 83.086113 361301.71875 83.090141 6148.682617 84.081352 7075.616699 88.677948 3533.039062 92.5513 17175.291016 95.060883 12661.217773 97.101547 213282.109375 98.097023 5381.469238 103.983238 4919.42627 105.070107 11257.852539 106.073776 13883.582031 107.076729 4280.15918 108.011627 94503.8125 109.026283 8330.46582 120.011482 120073.257812 124.517929 3714.366699 126.021988 952442.3125 128.070511 8333.517578 132.080704 16090.515625 133.084045 14886.828125 134.096481 11416.927734 138.021774 1443954.0 152.037628 8966.500977 164.117966 24940.146484 168.174545 49716.199219 180.068909 6043.441406 182.190109 96119.179688 182.206467 6047.037598 191.216599 4249.931641 246.221588 7524.143066 264.071411 6200.564453 264.104065 31335.072266 264.115479 25403.183594 264.162445 4648506.0 264.240173 292536.1875 266.244385 6425.062988 280.110321 4228.251465 END IONS BEGIN IONS TITLE=CCMSLIB00016343088 PEPMASS=264.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h6-7,13H,2-5,8-12H2,1H3,(H,14,15,16)/b7-6- INCHIAUX=HTAPCSJTGPNNFY-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343088 SCANS=61 51.190601 2646.463135 55.05265 5039.84082 55.055119 77229.796875 56.05043 6444.652832 57.07066 15530.505859 57.073051 2895.043457 58.06308 3825.829102 58.066002 114654.640625 66.039726 4125.709473 66.059723 6682.012695 68.050507 2922.041504 69.06778 2715.195801 69.07061 94627.523438 71.086311 8092.53418 75.063454 3469.95459 81.070488 5972.872559 83.060997 14506.888672 83.086113 196966.703125 84.08149 11806.625977 92.552147 18555.494141 93.941223 3369.225098 95.060669 61756.09375 95.085999 9027.675781 97.101578 109247.484375 108.011772 43200.191406 112.087219 6671.977539 120.011543 50198.671875 124.087128 32405.097656 126.022018 453439.03125 126.029732 13236.401367 126.102654 5045.505859 128.070938 5255.91748 130.137955 3783.930176 132.080673 11129.297852 133.084106 7881.469238 137.132385 5763.654785 138.013474 9522.925781 138.021805 729895.5625 138.102646 10465.888672 140.037537 9541.864258 140.188034 3434.665527 152.037827 3503.588135 164.118134 62969.8125 168.174301 43773.46875 170.190414 28654.5625 182.156479 22250.847656 182.177719 8711.246094 182.190125 533117.6875 223.028412 11398.339844 246.196304 35974.839844 262.227081 22734.78125 263.716095 3507.08252 264.104462 18085.058594 264.162567 2254743.5 264.199402 39472.429688 264.209198 86507.390625 264.24292 2281419.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343089 PEPMASS=299.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H30N2/c1-2-3-4-5-6-7-8-11-15-21-16-14-18-17-22-20-13-10-9-12-19(18)20/h6-7,9-10,12-13,17,21-22H,2-5,8,11,14-16H2,1H3/b7-6- INCHIAUX=KQVGQOBOHFLERJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343089 SCANS=62 53.244968 42826.5 61.757511 48000.734375 62.658909 53452.167969 67.054909 754439.8125 69.070686 97645.804688 70.062042 100225.03125 70.065857 2294918.75 70.138634 49523.519531 71.815529 59400.820312 81.070473 1526353.625 83.086052 188439.3125 84.081299 403697.40625 88.851196 64034.632812 92.551109 236444.46875 95.085968 1904025.875 97.101486 93893.835938 98.096916 138227.796875 109.101387 268531.46875 115.054314 63800.355469 117.07 211416.4375 117.148338 64517.265625 118.0653 887726.0625 124.815582 77245.179688 126.008591 56618.246094 128.186813 62066.78125 132.080719 4277151.5 137.132187 764241.9375 143.073013 199680.265625 143.247116 63458.683594 144.056961 578483.5625 144.061707 341244.8125 144.080658 74347816.0 144.099335 554583.5 144.104141 519521.3125 144.11084 214772.109375 144.124832 76146.617188 155.059753 75284.804688 156.174835 387493.03125 168.144653 297404.59375 168.15152 185030.6875 168.174469 44725900.0 168.203766 263161.9375 182.19046 124145.640625 197.352768 57054.953125 216.5327 57959.183594 296.429657 70794.65625 299.24762 19423352.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343090 PEPMASS=299.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H30N2/c1-2-3-4-5-6-7-8-11-15-21-16-14-18-17-22-20-13-10-9-12-19(18)20/h6-7,9-10,12-13,17,21-22H,2-5,8,11,14-16H2,1H3/b7-6- INCHIAUX=KQVGQOBOHFLERJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343090 SCANS=63 55.055389 17961.480469 59.670151 14489.991211 61.738731 14838.450195 66.653191 13122.052734 67.055023 138092.109375 68.43145 13653.498047 69.070717 30893.058594 70.062073 29585.466797 70.065857 505531.75 81.070473 250617.078125 83.086151 38318.433594 84.08136 90196.210938 92.550583 54498.320312 92.77681 16239.191406 95.085968 310838.21875 98.097237 19554.46875 104.523041 16150.790039 109.101303 50645.34375 117.070091 47288.421875 118.065323 163453.296875 132.070633 35190.605469 132.080688 807924.75 137.132446 129020.320312 141.260925 16313.382812 143.073151 37921.972656 144.057129 108496.734375 144.061813 75004.375 144.080673 14031669.0 144.099518 85986.375 144.104111 107200.226562 144.110794 33350.082031 146.486282 17024.400391 156.174255 82495.585938 168.144638 61371.816406 168.151657 41313.589844 168.174484 8974211.0 168.203812 58950.882812 168.212524 23138.433594 171.565033 18876.535156 182.191116 30806.634766 240.194443 29548.271484 299.24762 4161938.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343091 PEPMASS=299.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H30N2/c1-2-3-4-5-6-7-8-11-15-21-16-14-18-17-22-20-13-10-9-12-19(18)20/h6-7,9-10,12-13,17,21-22H,2-5,8,11,14-16H2,1H3/b7-6- INCHIAUX=KQVGQOBOHFLERJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343091 SCANS=64 55.05537 20562.921875 61.433239 21103.853516 66.685829 19686.113281 67.054962 174993.078125 67.447372 20731.921875 69.070351 34418.515625 70.065826 499272.09375 77.039238 22595.304688 81.070534 298439.4375 83.085922 40906.746094 84.081291 87360.203125 89.597801 26370.517578 92.549294 52915.71875 95.080322 38047.339844 95.085983 427818.625 98.096779 25788.791016 109.101387 112058.53125 117.069946 68414.851562 118.065338 187267.65625 132.080765 970989.5625 137.132141 180302.8125 143.073151 36698.273438 144.050323 48173.273438 144.057175 141532.640625 144.061844 83864.726562 144.080673 18058014.0 144.099533 95007.953125 144.104477 123932.304688 145.978287 26209.621094 156.174774 96317.0625 167.997314 23514.859375 168.14476 79356.234375 168.151779 56436.152344 168.163574 206643.796875 168.174484 11239412.0 168.204117 68625.679688 194.524551 22448.451172 292.846863 27840.039062 299.247711 5138519.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H29NO/c1-2-3-4-5-6-7-8-9-15-19-16-14-17-10-12-18(20)13-11-17/h6-7,10-13,19-20H,2-5,8-9,14-16H2,1H3/b7-6- INCHIAUX=UMJGCEVAVAPUOX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343092 SCANS=65 50.016121 5079.02832 51.02401 10265.595703 53.03952 7943.331055 55.018909 5681.30957 55.054989 27171.416016 57.07074 5358.047852 65.039337 9345.770508 67.054878 15225.78418 69.056686 25366.730469 69.070633 80950.742188 70.066063 5267.12207 71.049683 13482.699219 71.08606 12269.757812 77.038849 36722.164062 79.054359 5407.089355 81.07045 19270.908203 83.081146 9545.929688 83.086113 203452.0625 90.037697 6350.488281 91.054604 133186.4375 92.54789 7537.702148 92.554024 14902.948242 93.070343 427792.6875 93.074699 8298.102539 93.076439 9346.892578 95.049568 53684.351562 95.086159 26744.320312 97.101593 109836.320312 103.048279 3308.875488 103.054443 185993.921875 104.033623 10780.087891 104.053467 7843.625977 105.044769 15700.504883 105.063133 6536.661133 105.070152 222234.828125 105.075729 5324.446289 106.048843 15672.735352 107.049072 6034.108887 112.112694 6086.619629 120.080719 12643.210938 121.031357 19455.023438 121.036003 23168.330078 121.046448 121483.15625 121.050697 71643.78125 121.064888 19566100.0 121.082939 131271.671875 121.08844 49302.035156 121.103104 27233.087891 121.109131 7041.044434 122.925209 12058.605469 133.064133 9086.832031 134.096313 111145.09375 136.076218 6135.81543 138.091934 6516.833008 150.038376 10481.643555 150.091232 82579.257812 154.159348 7793.876465 155.142914 36867.398438 156.147491 19866.341797 156.174545 3136698.75 156.201355 20375.066406 168.174667 57260.503906 174.128189 23418.048828 181.908569 4918.671875 182.18988 9615.621094 192.138275 24710.498047 196.998001 11624.484375 228.177872 8366.246094 230.173248 66491.328125 230.193069 47967.621094 239.002182 4682.303223 244.180725 16152.148438 258.193726 6761.721191 258.221283 197530.90625 276.09198 4572.333008 276.116302 10475.439453 276.168579 30908.583984 276.182007 181918.859375 276.231781 12747471.0 276.281708 85180.382812 276.294128 95111.773438 276.312683 30251.761719 276.329559 13123.80957 276.349701 8925.532227 276.363647 11505.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016343093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H29NO/c1-2-3-4-5-6-7-8-9-15-19-16-14-17-10-12-18(20)13-11-17/h6-7,10-13,19-20H,2-5,8-9,14-16H2,1H3/b7-6- INCHIAUX=UMJGCEVAVAPUOX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch2_P2_B4.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343093 SCANS=66 52.188999 177078.84375 65.231987 199628.625 69.05658 302160.46875 69.070557 344914.84375 69.774597 180254.765625 70.647827 179911.59375 77.039413 335798.9375 83.086082 977372.3125 91.05481 802594.75 92.548943 691497.25 92.555183 466257.5 93.070374 2585108.75 95.049377 316205.03125 97.101486 835820.5625 103.054413 1180205.625 121.046577 936742.75 121.050903 531906.25 121.06485 134038568.0 121.082748 949589.125 121.08799 334684.03125 129.144608 201473.96875 144.102539 215458.9375 150.091385 722990.5625 156.174484 21310674.0 168.174377 302132.3125 258.220276 295365.21875 276.169189 937540.1875 276.181458 498226.90625 276.231689 124461552.0 276.294006 963157.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343094 PEPMASS=208.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_D-Erythrose (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C8H17NO5/c1-8(2,7(13)14)9-3-5(11)6(12)4-10/h5-6,9-12H,3-4H2,1-2H3,(H,13,14)/t5-,6+/m0/s1 INCHIAUX=LRZJTBOHDAIETR-NTSWFWBYSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343094 SCANS=67 51.142849 13707.054688 51.76564 18073.505859 58.065971 97714.179688 61.32235 17489.755859 64.392563 17433.167969 68.050339 16167.856445 69.03418 33257.421875 70.065819 50741.890625 71.245163 17143.171875 71.982903 49491.375 72.051857 19415.832031 72.081718 19771.935547 73.48172 17428.787109 84.081284 72111.375 84.160316 15316.467773 86.060547 27510.052734 87.044731 74085.015625 88.076157 68017.03125 92.552071 51214.78125 102.091988 29738.544922 104.070999 146363.296875 116.070862 270403.78125 122.081322 26673.162109 126.091461 47698.664062 130.086395 39947.667969 140.334869 16962.123047 144.101837 529763.6875 144.112595 39852.832031 162.084625 44544.292969 162.112381 7706503.0 169.769669 22283.492188 172.096558 42935.609375 177.567917 19313.923828 190.052307 29851.226562 190.107559 199138.828125 208.117859 6690696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343095 PEPMASS=234.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC[C@H](O)[C@H](O)CO)CCCC1 INCHI=InChI=1S/C10H19NO5/c12-6-8(14)7(13)5-11-10(9(15)16)3-1-2-4-10/h7-8,11-14H,1-6H2,(H,15,16)/t7-,8+/m0/s1 INCHIAUX=ATOICVMDLDIXAQ-JGVFFNPUSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343095 SCANS=68 58.690201 42215.945312 66.82399 37143.777344 83.790497 38706.324219 84.081337 178901.984375 87.044579 86366.335938 92.550407 99493.960938 96.081207 126831.78125 104.070839 134539.484375 104.514816 38664.800781 110.096809 115869.65625 111.129608 50649.28125 114.091713 117727.875 122.081657 60127.28125 126.029068 113140.6875 130.086334 95694.945312 142.086548 220667.84375 151.156616 46982.070312 152.107269 61813.589844 156.101517 48621.988281 162.468277 49349.441406 170.078323 294492.21875 170.117386 694746.6875 174.184921 39915.113281 188.128006 17151200.0 198.840286 44010.796875 216.122803 136447.234375 234.077576 2354118.75 234.133362 13224270.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343096 PEPMASS=256.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC[C@H](O)[C@H](O)CO)CCCC1 INCHI=InChI=1S/C10H19NO5/c12-6-8(14)7(13)5-11-10(9(15)16)3-1-2-4-10/h7-8,11-14H,1-6H2,(H,15,16)/t7-,8+/m0/s1 INCHIAUX=ATOICVMDLDIXAQ-JGVFFNPUSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343096 SCANS=69 61.706631 19340.945312 67.03524 20648.5625 68.667877 20486.597656 71.491272 20502.744141 76.085213 22997.376953 90.998734 20429.5 92.552917 104798.84375 123.165718 28631.056641 144.06311 3029437.25 210.109451 63785.957031 238.104263 219867.015625 256.115295 6010057.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343097 PEPMASS=226.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H15NO5S/c9-2-6(11)5(10)1-8-4(3-14)7(12)13/h4-6,8-11,14H,1-3H2,(H,12,13)/t4?,5-,6+/m0/s1 INCHIAUX=KDFZWANKHHWAAK-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343097 SCANS=70 50.843681 1718.474243 58.06596 2560.065674 58.99572 3654.468994 61.258598 1718.810547 63.62542 1873.170288 67.628906 1729.065796 69.034233 7599.263672 80.579651 1774.681274 82.853531 2128.751953 86.060913 11380.964844 86.990562 7925.849609 87.044678 21920.554688 87.530762 1701.602051 88.022034 20706.347656 90.037849 13830.00293 90.045738 1754.376953 92.550087 3619.845459 100.076134 2319.223633 102.037598 2184.915527 104.06456 2391.866699 104.071037 39352.425781 105.000893 12220.420898 105.034416 2437.332275 105.054909 2213.239014 105.070213 32062.609375 116.070923 9603.383789 122.027153 9016.270508 122.081367 50687.34375 126.037323 3165.07373 130.086227 6444.141602 131.015625 2581.383301 134.026871 20794.703125 134.081284 18834.314453 134.09639 8333.84082 138.09079 2976.205322 144.047333 3452.543945 148.022049 2166.060303 148.043381 2977.403564 148.096588 5015.811523 161.969284 2194.634766 162.05835 26548.072266 172.097031 4218.726074 180.068756 191050.640625 190.05278 3627.436768 190.108124 9261.77832 190.122681 3670.140869 193.109268 2288.865967 208.064056 16502.001953 208.116776 33259.042969 208.13591 12781.991211 226.074341 289511.96875 226.127579 537245.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343098 PEPMASS=226.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H15NO5S/c9-2-6(11)5(10)1-8-4(3-14)7(12)13/h4-6,8-11,14H,1-3H2,(H,12,13)/t4?,5-,6+/m0/s1 INCHIAUX=KDFZWANKHHWAAK-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343098 SCANS=71 51.845089 1677.052612 57.146278 1735.768677 57.749531 1954.166016 58.06583 3013.929199 58.995762 6187.666992 65.950737 2181.626221 68.050133 4798.978516 69.034363 12774.283203 69.037193 2252.926025 78.063683 2220.460938 86.060501 18298.521484 86.990433 16094.214844 87.044693 31024.521484 88.022133 38729.304688 90.037811 24549.033203 92.549683 4961.563965 100.021767 2264.828369 102.037422 3868.003662 104.070976 69292.171875 105.000969 22878.277344 105.070343 19886.042969 116.070709 3574.234375 116.923378 2502.785156 122.026962 14463.760742 122.081352 83575.859375 126.037209 5385.962402 131.015884 5713.351074 134.027054 38422.265625 134.080978 7291.971191 134.096298 5003.10498 144.047379 3886.584717 148.041901 2778.508057 148.075653 3031.432617 152.72757 2263.281494 162.058105 52800.714844 166.107864 2777.916504 172.042465 4379.400391 172.112625 2611.921387 180.06868 363087.0625 190.052094 3030.80835 192.086594 5837.98584 208.063873 29632.830078 208.116043 4129.672363 208.133789 16120.875 226.074127 527333.5625 226.127258 54634.933594 226.143875 78129.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016343099 PEPMASS=345.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O7S2/c11-5(9(16)17)3-20-21-4-6(10(18)19)12-1-7(14)8(15)2-13/h5-8,12-15H,1-4,11H2,(H,16,17)(H,18,19)/t5-,6?,7-,8+/m0/s1 INCHIAUX=RKWWRHCREBLJCE-SBEGJHHSSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343099 SCANS=72 50.020741 2629.084229 50.7817 3819.460449 53.158539 2774.202637 69.033989 5016.244141 74.006706 4406.403809 74.024277 13727.006836 84.044907 5646.706055 85.41713 3037.981201 86.060303 7602.184082 87.044693 18676.837891 88.022148 7931.312012 88.039833 22134.398438 92.549606 8750.566406 92.555489 5728.856445 93.642883 3272.109619 98.990196 5623.020996 100.021927 17698.251953 102.055344 30296.597656 104.070763 14459.27832 116.070717 13773.605469 118.032013 3622.553711 120.011543 55181.421875 122.027138 3770.084717 122.072632 4412.782715 122.081367 83259.046875 128.070297 5567.876953 131.081314 12101.774414 132.011276 45003.3125 132.065979 4808.038086 134.02655 3508.178223 134.081177 89956.257812 134.389175 3739.411133 142.031677 6337.559082 142.049881 4244.836914 143.011917 3651.44165 144.065735 4547.805664 146.026978 5102.465332 146.080978 15225.390625 149.092072 113520.515625 151.983307 51474.960938 153.998947 6364.280762 160.042755 21949.505859 160.060226 106907.1875 163.107132 5469.044922 164.09137 12210.706055 174.075653 11641.234375 178.053024 106767.328125 178.070709 46111.136719 180.069473 7475.611328 185.092392 6074.966309 188.037308 10154.3125 192.068771 5125.357422 192.086472 110722.304688 194.101593 4666.254395 206.048035 70735.265625 212.040146 8494.482422 223.128586 4272.794434 224.01123 9178.691406 224.058563 1150847.75 224.103439 5361.144531 224.11618 5523.986328 226.074265 11475.453125 226.127716 4411.066406 240.131805 35116.171875 241.030304 3892.224854 241.139435 48765.886719 253.138916 19438.244141 258.046204 58987.183594 299.071991 5179.857422 327.175873 15155.93457 345.078247 429731.21875 345.112488 9913.461914 345.18631 865511.75 345.272797 5362.307129 END IONS BEGIN IONS TITLE=CCMSLIB00016343100 PEPMASS=345.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O7S2/c11-5(9(16)17)3-20-21-4-6(10(18)19)12-1-7(14)8(15)2-13/h5-8,12-15H,1-4,11H2,(H,16,17)(H,18,19)/t5?,6-,7-,8+/m0/s1 INCHIAUX=RKWWRHCREBLJCE-DDQKOSFYSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343100 SCANS=73 50.020741 2629.084229 50.7817 3819.460449 53.158539 2774.202637 69.033989 5016.244141 74.006706 4406.403809 74.024277 13727.006836 84.044907 5646.706055 85.41713 3037.981201 86.060303 7602.184082 87.044693 18676.837891 88.022148 7931.312012 88.039833 22134.398438 92.549606 8750.566406 92.555489 5728.856445 93.642883 3272.109619 98.990196 5623.020996 100.021927 17698.251953 102.055344 30296.597656 104.070763 14459.27832 116.070717 13773.605469 118.032013 3622.553711 120.011543 55181.421875 122.027138 3770.084717 122.072632 4412.782715 122.081367 83259.046875 128.070297 5567.876953 131.081314 12101.774414 132.011276 45003.3125 132.065979 4808.038086 134.02655 3508.178223 134.081177 89956.257812 134.389175 3739.411133 142.031677 6337.559082 142.049881 4244.836914 143.011917 3651.44165 144.065735 4547.805664 146.026978 5102.465332 146.080978 15225.390625 149.092072 113520.515625 151.983307 51474.960938 153.998947 6364.280762 160.042755 21949.505859 160.060226 106907.1875 163.107132 5469.044922 164.09137 12210.706055 174.075653 11641.234375 178.053024 106767.328125 178.070709 46111.136719 180.069473 7475.611328 185.092392 6074.966309 188.037308 10154.3125 192.068771 5125.357422 192.086472 110722.304688 194.101593 4666.254395 206.048035 70735.265625 212.040146 8494.482422 223.128586 4272.794434 224.01123 9178.691406 224.058563 1150847.75 224.103439 5361.144531 224.11618 5523.986328 226.074265 11475.453125 226.127716 4411.066406 240.131805 35116.171875 241.030304 3892.224854 241.139435 48765.886719 253.138916 19438.244141 258.046204 58987.183594 299.071991 5179.857422 327.175873 15155.93457 345.078247 429731.21875 345.112488 9913.461914 345.18631 865511.75 345.272797 5362.307129 END IONS BEGIN IONS TITLE=CCMSLIB00016343101 PEPMASS=179.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H18N2O3/c8-2-1-3-9-4-6(11)7(12)5-10/h6-7,9-12H,1-5,8H2/t6-,7+/m0/s1 INCHIAUX=LOEBJDLPAVINFJ-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343101 SCANS=74 50.30798 30784.695312 58.06601 1273441.5 66.332047 35057.660156 70.065979 214747.125 74.160156 37079.824219 75.439056 39030.3125 76.357323 36784.550781 87.044456 56635.859375 92.550972 194594.03125 94.919838 38071.417969 98.060387 52670.832031 104.071007 60041.378906 116.071053 190509.71875 122.08136 776942.3125 126.091759 43454.03125 134.081161 236172.609375 144.101807 958765.5 161.128082 172954.890625 162.11235 14276723.0 179.105988 139186.5625 179.113785 81449.03125 179.13887 19576240.0 179.171127 142211.046875 179.18074 54282.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016343102 PEPMASS=307.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N4O5/c1-14-12(15-5-3-4-8(13)11(20)21)16(2)6-9(18)10(19)7-17/h8-10,17-19H,3-7,13H2,1-2H3,(H,14,15)(H,20,21)/t8-,9-,10+/m0/s1 INCHIAUX=VEGRMANSMWCZBP-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343102 SCANS=75 70.065857 59034.054688 71.061142 12976.634766 72.081337 21940.128906 76.64621 5717.121582 76.798531 6491.600586 79.269112 5606.512207 84.077858 4801.526367 84.081444 49771.742188 87.044533 7643.174805 88.087502 301717.75 88.092033 4054.749512 88.093163 7529.669922 90.296532 6457.126953 92.549629 10809.388672 94.126701 5342.175293 97.076492 14313.93457 98.060333 8246.532227 98.096786 20702.443359 100.075684 6740.15625 113.071159 24333.251953 113.752159 5689.55127 115.086792 11036.800781 116.070633 18435.382812 122.081383 62235.0625 127.086899 24225.699219 128.070511 52315.957031 129.11972 5941.461426 140.106812 17586.236328 140.117859 8283.243164 141.102066 69660.789062 142.086273 17653.400391 142.13382 50528.867188 145.959122 6546.635742 158.117249 53079.507812 158.128662 352264.625 171.076447 10137.829102 174.096741 9797.713867 174.112381 387573.9375 176.128021 328375.0 176.14357 11844.243164 183.658203 6308.382324 184.097122 7474.062988 186.123276 36789.976562 201.123413 20471.880859 202.107391 35311.261719 217.118149 17559.128906 218.14975 124374.195312 219.133667 120680.484375 220.117722 474989.59375 220.139816 13650.117188 245.114166 30374.683594 262.11734 6823.666504 262.139496 261858.96875 262.167938 11630.488281 263.207458 28915.349609 272.465485 9633.199219 289.185425 18476.945312 307.099518 24858.09375 307.197205 2017768.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343103 PEPMASS=307.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N4O5/c1-14-12(15-5-3-4-8(13)11(20)21)16(2)6-9(18)10(19)7-17/h8-10,17-19H,3-7,13H2,1-2H3,(H,14,15)(H,20,21)/t8-,9-,10+/m0/s1 INCHIAUX=VEGRMANSMWCZBP-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343103 SCANS=76 52.631439 43826.660156 60.612091 47489.503906 70.065903 498915.8125 71.061211 120561.546875 71.194778 47120.902344 72.081543 99964.734375 77.806282 48141.847656 81.749207 54546.867188 84.077759 42988.503906 84.081497 458486.25 88.081993 65366.828125 88.087517 2467643.0 92.552727 202875.671875 97.076599 139234.375 98.060448 103746.359375 98.097023 138931.546875 107.925842 52834.339844 108.428711 56641.34375 113.07106 202451.65625 114.091759 83389.554688 115.087219 113981.867188 115.110542 63882.175781 116.070587 185944.328125 122.081497 413976.5 127.086411 236802.5625 128.070404 436015.96875 131.247101 54536.671875 140.106827 229039.140625 141.10228 615587.3125 141.346069 56825.574219 142.08609 151157.953125 142.133835 485848.25 143.031509 132863.953125 150.53569 62113.75 156.101807 137490.421875 158.117325 451245.875 158.128723 3180277.75 164.610855 64781.769531 174.112427 3037525.5 174.12767 110861.140625 176.128082 2582070.5 176.143707 81363.695312 186.073624 952181.0625 186.124008 190387.5 187.077072 1379193.5 201.123474 218104.46875 202.107117 260318.421875 217.087921 93766.023438 217.11731 105449.914062 218.149918 946599.8125 219.133728 858017.1875 220.117798 3677520.75 220.139725 123511.703125 245.113007 302582.59375 262.139587 1889468.375 262.168884 77286.90625 263.207947 273114.34375 289.187073 167965.515625 307.12146 1685881.625 307.197235 16774172.0 325.696167 60908.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016343104 PEPMASS=329.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N4O5/c1-14-12(15-5-3-4-8(13)11(20)21)16(2)6-9(18)10(19)7-17/h8-10,17-19H,3-7,13H2,1-2H3,(H,14,15)(H,20,21)/t8-,9-,10+/m0/s1 INCHIAUX=VEGRMANSMWCZBP-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343104 SCANS=77 51.549278 16737.119141 53.73959 17198.740234 55.085178 17374.431641 57.795361 16350.496094 62.296398 18060.859375 63.523869 17372.957031 66.497749 21245.082031 68.31131 16415.207031 70.006531 20717.552734 75.042618 18167.410156 80.895973 17703.203125 85.994041 16315.449219 108.930328 17535.960938 113.020844 22375.886719 135.052383 26453.705078 138.052139 55765.378906 144.06308 58611.472656 154.887268 19171.904297 182.930389 20749.341797 190.095062 85718.867188 208.106277 42560.292969 223.105133 65169.042969 224.08934 151212.484375 238.116653 32378.808594 241.11554 4241522.0 242.079132 15918.926758 242.099457 1017247.125 259.126068 56498.984375 259.842468 20986.708984 266.111023 243243.171875 267.094818 223380.328125 284.121429 770433.75 311.168549 3511638.5 312.152588 141780.796875 329.17923 2441989.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343105 PEPMASS=307.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)NC INCHI=InChI=1S/C12H26N4O5/c1-13-12(14-2)15-5-3-4-8(11(20)21)16-6-9(18)10(19)7-17/h8-10,16-19H,3-7H2,1-2H3,(H,20,21)(H2,13,14,15)/t8-,9-,10+/m0/s1 INCHIAUX=WELNFDFRIWPTST-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343105 SCANS=78 70.065857 59034.054688 71.061142 12976.634766 72.081337 21940.128906 76.64621 5717.121582 76.798531 6491.600586 79.269112 5606.512207 84.077858 4801.526367 84.081444 49771.742188 87.044533 7643.174805 88.087502 301717.75 88.092033 4054.749512 88.093163 7529.669922 90.296532 6457.126953 92.549629 10809.388672 94.126701 5342.175293 97.076492 14313.93457 98.060333 8246.532227 98.096786 20702.443359 100.075684 6740.15625 113.071159 24333.251953 113.752159 5689.55127 115.086792 11036.800781 116.070633 18435.382812 122.081383 62235.0625 127.086899 24225.699219 128.070511 52315.957031 129.11972 5941.461426 140.106812 17586.236328 140.117859 8283.243164 141.102066 69660.789062 142.086273 17653.400391 142.13382 50528.867188 145.959122 6546.635742 158.117249 53079.507812 158.128662 352264.625 171.076447 10137.829102 174.096741 9797.713867 174.112381 387573.9375 176.128021 328375.0 176.14357 11844.243164 183.658203 6308.382324 184.097122 7474.062988 186.123276 36789.976562 201.123413 20471.880859 202.107391 35311.261719 217.118149 17559.128906 218.14975 124374.195312 219.133667 120680.484375 220.117722 474989.59375 220.139816 13650.117188 245.114166 30374.683594 262.11734 6823.666504 262.139496 261858.96875 262.167938 11630.488281 263.207458 28915.349609 272.465485 9633.199219 289.185425 18476.945312 307.099518 24858.09375 307.197205 2017768.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343106 PEPMASS=307.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)NC INCHI=InChI=1S/C12H26N4O5/c1-13-12(14-2)15-5-3-4-8(11(20)21)16-6-9(18)10(19)7-17/h8-10,16-19H,3-7H2,1-2H3,(H,20,21)(H2,13,14,15)/t8-,9-,10+/m0/s1 INCHIAUX=WELNFDFRIWPTST-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343106 SCANS=79 52.631439 43826.660156 60.612091 47489.503906 70.065903 498915.8125 71.061211 120561.546875 71.194778 47120.902344 72.081543 99964.734375 77.806282 48141.847656 81.749207 54546.867188 84.077759 42988.503906 84.081497 458486.25 88.081993 65366.828125 88.087517 2467643.0 92.552727 202875.671875 97.076599 139234.375 98.060448 103746.359375 98.097023 138931.546875 107.925842 52834.339844 108.428711 56641.34375 113.07106 202451.65625 114.091759 83389.554688 115.087219 113981.867188 115.110542 63882.175781 116.070587 185944.328125 122.081497 413976.5 127.086411 236802.5625 128.070404 436015.96875 131.247101 54536.671875 140.106827 229039.140625 141.10228 615587.3125 141.346069 56825.574219 142.08609 151157.953125 142.133835 485848.25 143.031509 132863.953125 150.53569 62113.75 156.101807 137490.421875 158.117325 451245.875 158.128723 3180277.75 164.610855 64781.769531 174.112427 3037525.5 174.12767 110861.140625 176.128082 2582070.5 176.143707 81363.695312 186.073624 952181.0625 186.124008 190387.5 187.077072 1379193.5 201.123474 218104.46875 202.107117 260318.421875 217.087921 93766.023438 217.11731 105449.914062 218.149918 946599.8125 219.133728 858017.1875 220.117798 3677520.75 220.139725 123511.703125 245.113007 302582.59375 262.139587 1889468.375 262.168884 77286.90625 263.207947 273114.34375 289.187073 167965.515625 307.12146 1685881.625 307.197235 16774172.0 325.696167 60908.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016343107 PEPMASS=329.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)NC INCHI=InChI=1S/C12H26N4O5/c1-13-12(14-2)15-5-3-4-8(11(20)21)16-6-9(18)10(19)7-17/h8-10,16-19H,3-7H2,1-2H3,(H,20,21)(H2,13,14,15)/t8-,9-,10+/m0/s1 INCHIAUX=WELNFDFRIWPTST-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343107 SCANS=80 51.549278 16737.119141 53.73959 17198.740234 55.085178 17374.431641 57.795361 16350.496094 62.296398 18060.859375 63.523869 17372.957031 66.497749 21245.082031 68.31131 16415.207031 70.006531 20717.552734 75.042618 18167.410156 80.895973 17703.203125 85.994041 16315.449219 108.930328 17535.960938 113.020844 22375.886719 135.052383 26453.705078 138.052139 55765.378906 144.06308 58611.472656 154.887268 19171.904297 182.930389 20749.341797 190.095062 85718.867188 208.106277 42560.292969 223.105133 65169.042969 224.08934 151212.484375 238.116653 32378.808594 241.11554 4241522.0 242.079132 15918.926758 242.099457 1017247.125 259.126068 56498.984375 259.842468 20986.708984 266.111023 243243.171875 267.094818 223380.328125 284.121429 770433.75 311.168549 3511638.5 312.152588 141780.796875 329.17923 2441989.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343108 PEPMASS=355.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O8S/c15-4-9(17)8(16)3-13-6(11(19)20)1-2-10(18)14-7(5-23)12(21)22/h6-9,13,15-17,23H,1-5H2,(H,14,18)(H,19,20)(H,21,22)/t6-,7-,8-,9+/m0/s1 INCHIAUX=RFDAFMXLOLKLGS-XSPKLOCKSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343108 SCANS=81 54.940331 62605.917969 56.78656 51605.554688 57.789551 45503.890625 59.15889 49233.0625 60.197979 49663.066406 68.050179 60356.875 69.034378 86639.226562 70.537689 50832.765625 84.045013 986323.4375 85.028748 77338.148438 86.060623 312432.375 86.990303 61869.304688 87.044533 209506.453125 88.509033 69469.007812 92.549088 179058.953125 92.555267 139046.015625 98.060509 677248.9375 102.05545 98198.203125 104.071251 290033.75 105.000908 123454.648438 112.311859 61230.964844 114.055328 543784.4375 119.897873 56891.601562 122.027428 226047.484375 122.081284 877914.625 124.075867 455558.875 126.055191 110408.484375 128.070602 442818.03125 130.049881 4739979.0 137.8302 61515.761719 140.070572 114414.0625 142.032379 995615.1875 142.049698 1267547.125 152.07048 1387937.25 156.065308 134689.0 160.096695 198218.34375 170.026886 66658.304688 170.081055 1129783.375 172.060196 105345.09375 186.076279 121982.09375 188.037506 2704094.0 188.091705 1230259.375 189.50824 62736.230469 198.075836 633947.5 206.102356 563088.5625 216.032349 175817.984375 216.086441 4307325.5 234.042969 4300598.0 234.096725 2684667.0 234.120544 141238.578125 238.860062 57813.480469 252.108139 212867.234375 296.379364 63106.863281 309.110809 497254.53125 337.107178 211814.53125 355.116516 6266449.0 355.156494 167989.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016343109 PEPMASS=355.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O8S/c15-4-9(17)8(16)3-13-6(11(19)20)1-2-10(18)14-7(5-23)12(21)22/h6-9,13,15-17,23H,1-5H2,(H,14,18)(H,19,20)(H,21,22)/t6-,7-,8-,9+/m0/s1 INCHIAUX=RFDAFMXLOLKLGS-XSPKLOCKSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:3562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343109 SCANS=82 74.438026 2017.661499 84.045097 13398.50293 86.060432 5251.59375 96.616432 2558.28418 98.060226 9207.544922 104.070686 2854.9104 109.587433 2217.229248 114.05542 4923.922363 116.244324 2340.262207 122.027344 3094.8125 122.081749 10817.979492 122.565666 2463.042236 124.075897 4942.233887 128.071045 5999.957031 130.049866 70207.53125 130.059555 3801.203613 136.020676 2087.266357 142.031982 10497.720703 142.050003 16590.605469 150.709106 2478.252441 152.070755 23780.425781 170.081238 18009.115234 175.203293 2532.776855 182.539017 2122.638184 188.037476 34635.667969 188.091599 16960.667969 198.075821 11126.310547 206.102554 6666.710938 216.086517 79631.398438 225.060654 2314.577148 234.042999 64728.792969 234.096466 51240.871094 240.274261 2312.731689 252.107086 3173.095215 309.110565 10271.15625 334.464996 2452.61377 355.116364 138801.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016343110 PEPMASS=377.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C12H22N2O8S/c15-4-9(17)8(16)3-13-6(11(19)20)1-2-10(18)14-7(5-23)12(21)22/h6-9,13,15-17,23H,1-5H2,(H,14,18)(H,19,20)(H,21,22)/t6-,7-,8-,9+/m0/s1 INCHIAUX=RFDAFMXLOLKLGS-XSPKLOCKSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343110 SCANS=83 51.422859 29332.134766 56.034458 27450.222656 56.43454 33175.773438 57.15303 33804.085938 57.302231 33781.082031 57.40876 31085.869141 59.593079 31070.640625 66.256142 30821.976562 70.976387 31802.927734 83.700394 35289.976562 84.122253 35051.898438 85.187668 40784.414062 90.902817 34067.714844 92.5532 189369.515625 108.19828 34678.726562 126.235947 35535.914062 130.049454 42958.953125 144.009369 201899.296875 144.06311 140286.828125 155.017227 38916.625 210.018082 38279.484375 212.08905 110895.773438 216.086929 89585.65625 228.029129 113411.867188 228.083405 125298.78125 238.068207 708160.375 256.024994 394383.46875 256.078857 8723659.0 274.090027 265738.8125 359.088135 414560.5 377.098358 9750692.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343111 PEPMASS=284.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO8/c12-2-5(9(18)10(19)8(17)4-14)11-1-6(15)7(16)3-13/h2,5-11,13-19H,1,3-4H2/t5-,6-,7+,8+,9+,10+/m0/s1 INCHIAUX=LGZBSDWPORVYBZ-HQBQHRAMSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343111 SCANS=84 50.31633 69844.554688 61.870522 77652.320312 67.218384 80495.554688 68.04995 150046.0 69.034103 220765.84375 72.045273 111018.53125 74.060677 198827.859375 80.049957 87065.6875 81.033836 177409.390625 84.044762 151065.75 85.028862 252740.96875 86.060791 545961.5625 87.044373 392882.0 92.551666 359413.25 94.065369 125430.835938 96.044823 191689.578125 97.028732 397611.75 98.060242 212986.8125 99.044197 378379.8125 103.039047 125212.46875 103.104553 92622.859375 104.06572 91204.453125 104.071091 1212580.75 107.282272 89694.289062 110.060097 218457.03125 117.054802 247689.40625 118.841438 82784.421875 122.081413 1279425.5 126.054787 213412.71875 127.038757 403593.40625 128.070419 400335.28125 132.065384 132053.375 134.08078 111917.671875 138.055145 242642.171875 140.070297 203800.734375 144.065414 256605.796875 146.081161 2941794.25 148.09671 223491.09375 156.065216 438980.0625 158.081192 1813234.0 164.091476 607540.5 170.081024 264100.0 172.096207 197413.46875 174.076508 438998.90625 176.091675 2341903.25 182.080414 245223.640625 184.096588 255957.0 186.076004 417115.375 188.09169 2278254.0 200.091858 1870038.625 202.107422 311867.5 212.091141 650907.375 218.10199 734088.875 230.102158 3256527.5 248.086243 205124.921875 248.11264 5335888.5 266.12326 22002232.0 284.133789 10056709.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343112 PEPMASS=306.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO8/c12-2-5(9(18)10(19)8(17)4-14)11-1-6(15)7(16)3-13/h2,5-11,13-19H,1,3-4H2/t5-,6-,7+,8+,9+,10+/m0/s1 INCHIAUX=LGZBSDWPORVYBZ-HQBQHRAMSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343112 SCANS=85 55.84547 154030.625 69.206871 158367.3125 74.152153 159061.78125 82.682823 147539.9375 84.812866 150404.5 89.714569 184127.921875 92.549477 205988.296875 92.554153 287773.21875 96.790756 147766.234375 98.059891 141425.40625 113.020958 372895.90625 130.64566 159922.5625 143.031448 3721687.0 144.061737 210714.03125 165.662201 168439.140625 186.039261 308107.25 186.073517 54122016.0 216.084244 3428555.5 224.268417 172356.234375 306.115387 33208004.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343113 PEPMASS=412.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C14H25N3O9S/c18-5-10(20)9(19)3-15-7(14(25)26)1-2-11(21)17-8(6-27)13(24)16-4-12(22)23/h7-10,15,18-20,27H,1-6H2,(H,16,24)(H,17,21)(H,22,23)(H,25,26)/t7?,8?,9-,10+/m0/s1 INCHIAUX=QBVHEMPIZFNINU-HORUIINNSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:3432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343113 SCANS=86 61.444511 2308.297852 68.98085 2337.288818 76.022293 5887.466797 76.19632 2226.072998 77.10894 2246.078613 79.352989 2176.122803 82.764732 2424.326904 84.044922 13298.498047 92.551086 4467.687988 112.380348 2576.642822 114.054817 3843.051514 116.016724 8637.945312 122.081146 6659.755371 124.075562 7431.637695 130.049896 47925.90625 142.032364 29152.888672 142.049652 19230.371094 142.419739 2393.649658 144.011261 7971.697754 152.070419 20241.464844 162.021652 30652.449219 170.026871 15472.852539 170.081024 8155.334961 179.048477 22733.042969 188.092056 5666.083496 195.378418 2603.247559 198.075745 8568.629883 199.05336 6711.942383 206.102707 5865.671387 216.086426 87888.507812 227.046677 3468.371094 234.097 85643.648438 245.05864 32649.578125 291.06427 26608.568359 337.105835 4102.156738 341.283783 4373.820312 412.13797 88860.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016343114 PEPMASS=240.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5S/c10-4-7(12)6(11)3-9-5(1-2-15)8(13)14/h5-7,9-12,15H,1-4H2,(H,13,14)/t5-,6-,7+/m0/s1 INCHIAUX=NBBNLVAXUNOFEK-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343114 SCANS=87 58.99588 2956.047363 61.331841 1835.496582 61.584099 1789.903687 69.034317 4182.302246 75.027 21439.822266 76.02243 1762.34314 77.022636 4853.362305 86.060623 10317.605469 86.99054 14741.803711 87.044838 13813.790039 88.021988 14090.589844 90.037888 8486.957031 92.053543 8105.149902 92.548721 2516.259521 92.553917 4050.633545 102.037819 3403.643066 103.039253 2486.272949 104.071037 27329.785156 116.070557 2317.997314 119.016357 24471.263672 120.065903 2645.923096 122.081367 44299.71875 122.089844 2563.432617 134.081451 5906.530273 136.042877 7059.431152 136.078537 2258.056885 138.074387 1805.524658 145.031296 2900.0354 148.024689 5421.233887 148.042572 19406.78125 148.097137 1841.006348 150.039383 2647.615723 162.058273 21554.433594 164.107193 2900.93042 169.049438 2785.396484 180.050247 7455.881348 180.068787 118324.6875 180.123627 3881.074219 194.064255 3763.521973 205.070709 3493.60376 206.103394 2513.741943 214.09729 2037.189453 222.079987 8332.03418 222.149384 6920.271484 240.071548 26734.923828 240.090668 242401.03125 240.128418 5870.151855 240.156174 20495.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016343115 PEPMASS=240.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5S/c10-4-7(12)6(11)3-9-5(1-2-15)8(13)14/h5-7,9-12,15H,1-4H2,(H,13,14)/t5-,6-,7+/m0/s1 INCHIAUX=NBBNLVAXUNOFEK-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343115 SCANS=88 69.034332 5151.209961 74.041031 1876.759399 75.026993 6377.566895 77.022728 3779.114014 83.242302 1928.048706 86.060493 6567.666992 86.990273 10502.910156 87.04464 20915.591797 88.022163 11483.205078 90.037727 5696.415527 90.267738 2053.273926 91.054764 22159.394531 91.183563 1753.980469 92.552963 5022.865723 92.983231 4033.578125 97.076424 8369.321289 102.037651 9083.424805 102.054901 2042.197632 103.039078 4847.537598 104.070877 23242.009766 107.145432 1820.982056 109.076332 5714.279785 113.021301 2104.125 116.053322 2156.758789 116.070297 2890.155273 119.016479 13148.039062 119.085709 20110.673828 120.065666 4582.336914 122.081337 41558.445312 126.037376 2825.702881 128.494415 1824.480225 134.081085 6985.887207 136.02478 15957.917969 136.042526 6113.284668 137.059845 2321.772217 144.047226 2446.137207 148.024841 85694.671875 148.042267 11033.772461 148.096542 7357.980957 162.040359 17346.480469 162.057968 18029.597656 169.049545 7321.608398 169.840332 1857.235474 172.857147 1920.219116 176.074142 13139.711914 180.055756 1604.299561 180.068802 95079.265625 180.12294 7263.700195 187.060455 2337.107178 205.070892 5567.000977 206.103867 2413.983643 222.061249 11438.166992 222.080032 5585.650879 222.097733 2760.622803 222.148895 5343.016113 240.0522 4859.554688 240.071915 568120.6875 240.090576 103584.859375 240.126465 17901.167969 240.157959 90687.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016343116 PEPMASS=240.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5S/c10-4-7(12)6(11)3-9-5(1-2-15)8(13)14/h5-7,9-12,15H,1-4H2,(H,13,14)/t5-,6-,7+/m0/s1 INCHIAUX=NBBNLVAXUNOFEK-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343116 SCANS=89 53.392361 106107.085938 53.81411 140890.71875 56.050369 283025.0625 65.585114 138125.859375 65.638039 118030.625 66.681808 118950.9375 68.050163 146111.03125 69.034271 533086.25 70.065727 230706.234375 73.011414 320796.9375 75.026848 167973.5 85.052887 177513.546875 86.060577 407053.9375 86.961311 120998.796875 87.044678 1681635.75 88.039803 807366.5625 90.037773 1846496.625 92.548927 282617.75 92.554817 294886.15625 94.295517 128804.21875 100.039551 160821.75 102.037697 2819001.75 104.046371 202600.53125 104.053223 2661996.0 104.070908 1777502.375 108.023689 124771.28125 114.037117 204978.6875 116.052963 993943.1875 118.032173 361313.53125 120.047829 230061.875 122.081192 673601.1875 124.07579 272512.84375 136.042618 844405.375 140.052216 252910.671875 142.086227 1236476.875 144.065964 186835.53125 145.99559 200003.875 148.042694 2550816.5 158.063126 411598.90625 160.096756 3959796.75 162.058289 262771.375 176.073975 5929666.5 176.086075 88159.46875 181.213943 150818.34375 186.058609 254308.359375 194.084549 42241652.0 202.277771 138409.65625 204.068405 508917.46875 218.41658 152822.4375 222.079391 2580800.25 240.089783 44007024.0 240.139862 322733.9375 242.251114 169751.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016343117 PEPMASS=262.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5S/c10-4-7(12)6(11)3-9-5(1-2-15)8(13)14/h5-7,9-12,15H,1-4H2,(H,13,14)/t5-,6-,7+/m0/s1 INCHIAUX=NBBNLVAXUNOFEK-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343117 SCANS=90 60.509361 81258.492188 61.696529 90842.445312 64.303017 89800.710938 74.999382 87707.773438 92.551643 649165.9375 92.556808 149055.078125 99.405128 100434.804688 137.882324 95736.359375 144.062973 506498.4375 161.363174 98121.273438 230.460464 101388.5 244.041214 70591.367188 244.061218 3708303.0 262.071716 28078196.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343118 PEPMASS=327.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O7S/c12-6(10(17)18)1-2-21-5-7(11(19)20)13-3-8(15)9(16)4-14/h6-9,13-16H,1-5,12H2,(H,17,18)(H,19,20)/t6-,7+,8-,9+/m0/s1 INCHIAUX=IRDXGBTUMMTKMV-UYXSQOIJSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343118 SCANS=91 52.259972 5653.321777 78.333817 6175.766602 88.02211 578097.9375 88.03009 11948.270508 92.55127 10839.751953 94.79451 6740.852539 102.055428 12166.438477 104.070763 23332.224609 107.879951 6553.287598 108.506577 6180.54834 108.615181 7634.732422 118.127136 6944.726074 122.081322 264889.9375 130.086075 13688.012695 133.999741 12797.235352 134.027023 2999439.0 134.081528 9494.807617 134.194427 7147.586426 142.086395 7619.242188 146.026886 7811.008301 146.081604 9013.65918 148.096741 134240.015625 160.042709 28850.402344 160.084167 10955.662109 160.096573 76170.0 174.075546 36205.976562 174.997406 7833.44043 192.070251 14991.09375 192.086456 156930.40625 206.048264 16658.769531 220.063766 11941.355469 226.074127 108346.242188 238.073959 33797.210938 240.089401 7092.33252 281.115875 12554.367188 282.098419 9014.376953 309.110168 10962.547852 327.121582 1479711.375 327.206482 16207.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016343119 PEPMASS=349.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O7S/c12-6(10(17)18)1-2-21-5-7(11(19)20)13-3-8(15)9(16)4-14/h6-9,13-16H,1-5,12H2,(H,17,18)(H,19,20)/t6-,7+,8-,9+/m0/s1 INCHIAUX=IRDXGBTUMMTKMV-UYXSQOIJSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343119 SCANS=92 64.173126 3657.649658 66.645668 3397.38208 80.564842 3652.737793 81.654861 3518.686768 87.274597 4650.90625 92.552208 4766.036133 95.010979 9623.900391 96.208817 3302.404053 112.602699 4215.51416 134.027664 4358.251953 143.573273 4156.552734 144.063202 46852.335938 146.800308 4267.076172 148.09726 5236.112305 155.013611 10823.708008 156.008865 478075.0625 158.024689 24134.070312 170.078629 30292.443359 182.024887 12433.832031 186.073151 5925.999023 187.677399 4797.899414 200.035355 15002.908203 214.067993 32595.498047 238.073822 7900.847656 242.081436 6549.946777 248.05629 17870.099609 260.056091 40965.265625 260.092712 15646.412109 273.753082 4456.048828 286.07193 13625.356445 288.087677 7114.677246 304.046173 4508.649414 304.082245 279467.75 304.117676 8271.662109 305.112366 6538.516113 331.093231 11677.027344 332.075897 26904.449219 349.014771 11160.208984 349.103638 1386246.875 349.219025 5784.685059 END IONS BEGIN IONS TITLE=CCMSLIB00016343120 PEPMASS=327.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O7S/c12-6(10(17)18)5-21-2-1-7(11(19)20)13-3-8(15)9(16)4-14/h6-9,13-16H,1-5,12H2,(H,17,18)(H,19,20)/t6-,7+,8+,9-/m1/s1 INCHIAUX=FSBRAAFUNRYVIJ-RYPBNFRJSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343120 SCANS=93 52.259972 5653.321777 78.333817 6175.766602 88.02211 578097.9375 88.03009 11948.270508 92.55127 10839.751953 94.79451 6740.852539 102.055428 12166.438477 104.070763 23332.224609 107.879951 6553.287598 108.506577 6180.54834 108.615181 7634.732422 118.127136 6944.726074 122.081322 264889.9375 130.086075 13688.012695 133.999741 12797.235352 134.027023 2999439.0 134.081528 9494.807617 134.194427 7147.586426 142.086395 7619.242188 146.026886 7811.008301 146.081604 9013.65918 148.096741 134240.015625 160.042709 28850.402344 160.084167 10955.662109 160.096573 76170.0 174.075546 36205.976562 174.997406 7833.44043 192.070251 14991.09375 192.086456 156930.40625 206.048264 16658.769531 220.063766 11941.355469 226.074127 108346.242188 238.073959 33797.210938 240.089401 7092.33252 281.115875 12554.367188 282.098419 9014.376953 309.110168 10962.547852 327.121582 1479711.375 327.206482 16207.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016343121 PEPMASS=349.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O7S/c12-6(10(17)18)5-21-2-1-7(11(19)20)13-3-8(15)9(16)4-14/h6-9,13-16H,1-5,12H2,(H,17,18)(H,19,20)/t6-,7+,8+,9-/m1/s1 INCHIAUX=FSBRAAFUNRYVIJ-RYPBNFRJSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343121 SCANS=94 64.173126 3657.649658 66.645668 3397.38208 80.564842 3652.737793 81.654861 3518.686768 87.274597 4650.90625 92.552208 4766.036133 95.010979 9623.900391 96.208817 3302.404053 112.602699 4215.51416 134.027664 4358.251953 143.573273 4156.552734 144.063202 46852.335938 146.800308 4267.076172 148.09726 5236.112305 155.013611 10823.708008 156.008865 478075.0625 158.024689 24134.070312 170.078629 30292.443359 182.024887 12433.832031 186.073151 5925.999023 187.677399 4797.899414 200.035355 15002.908203 214.067993 32595.498047 238.073822 7900.847656 242.081436 6549.946777 248.05629 17870.099609 260.056091 40965.265625 260.092712 15646.412109 273.753082 4456.048828 286.07193 13625.356445 288.087677 7114.677246 304.046173 4508.649414 304.082245 279467.75 304.117676 8271.662109 305.112366 6538.516113 331.093231 11677.027344 332.075897 26904.449219 349.014771 11160.208984 349.103638 1386246.875 349.219025 5784.685059 END IONS BEGIN IONS TITLE=CCMSLIB00016343122 PEPMASS=230.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19N3O3/c1-13(5-9(15)10(16)6-14)3-2-8-4-11-7-12-8/h4,7,9-10,14-16H,2-3,5-6H2,1H3,(H,11,12)/t9-,10+/m0/s1 INCHIAUX=JNZZAFTVEYCTNV-VHSXEESVSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343122 SCANS=95 66.864326 441843.625 80.969437 462564.875 92.551308 2161906.75 96.069328 493822.15625 97.076492 67134072.0 99.066948 603499.3125 109.076347 45428640.0 115.777702 535477.0 116.070778 2622806.75 126.102402 4077660.25 134.081299 6951679.0 138.102386 5493419.5 152.118423 2248110.25 172.815704 570510.25 176.117981 674074.25 212.138947 4759508.5 230.149704 298064864.0 240.886307 622983.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343123 PEPMASS=230.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19N3O3/c1-13(5-9(15)10(16)6-14)3-2-8-4-11-7-12-8/h4,7,9-10,14-16H,2-3,5-6H2,1H3,(H,11,12)/t9-,10+/m0/s1 INCHIAUX=JNZZAFTVEYCTNV-VHSXEESVSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343123 SCANS=96 57.537079 2756.170166 59.86269 2030.024658 64.319313 1576.452759 66.124458 1511.036011 68.050407 1997.509888 88.218887 1753.217285 92.390007 1979.769897 92.5504 2464.519775 97.076538 141269.703125 97.149696 1956.962402 101.640617 2021.837158 109.068718 3342.452881 109.076347 105997.585938 109.082108 1862.155273 109.942223 1876.853027 116.07074 7539.666016 117.051323 2055.315674 126.10273 8196.660156 129.033203 1842.88269 134.081375 18503.154297 135.172607 2095.433105 135.79837 1901.463135 138.102631 10237.0 148.034515 55864.6875 152.117996 5656.995605 159.962509 1980.331421 176.118454 2897.493164 200.034836 1973.215454 200.086014 2089.199463 212.139511 8232.501953 230.045944 14827.949219 230.100906 10633.570312 230.12468 3964.932861 230.149796 681913.4375 251.306168 2033.225586 END IONS BEGIN IONS TITLE=CCMSLIB00016343124 PEPMASS=274.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H19N3O5/c1-14-6-12-3-7(14)2-8(11(18)19)13-4-9(16)10(17)5-15/h3,6,8-10,13,15-17H,2,4-5H2,1H3,(H,18,19)/t8-,9-,10+/m0/s1 INCHIAUX=JLRWOQQVYBAYKY-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343124 SCANS=97 52.09502 87192.1875 70.332642 89273.265625 73.532928 96101.320312 88.039917 442484.5625 92.551941 401386.71875 93.140877 100597.328125 96.06868 1376581.625 97.076492 20420158.0 98.060287 130118.851562 98.241814 104775.375 98.30706 100747.609375 107.088783 99023.539062 109.068649 197707.359375 109.076347 5531290.5 109.081902 143530.71875 116.07074 697449.375 117.153229 104811.039062 124.086983 386176.4375 125.071167 298448.0 125.09491 269378.59375 134.07106 203149.828125 134.081116 3534296.0 141.06604 130592.367188 153.065842 2224608.0 160.059967 183127.671875 172.096817 220980.484375 178.070724 768276.25 201.480011 102006.875 202.914886 100293.5625 230.14975 2107415.75 248.750961 124496.742188 256.129028 348404.28125 274.139465 22914498.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343125 PEPMASS=296.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H19N3O5/c1-14-6-12-3-7(14)2-8(11(18)19)13-4-9(16)10(17)5-15/h3,6,8-10,13,15-17H,2,4-5H2,1H3,(H,18,19)/t8-,9-,10+/m0/s1 INCHIAUX=JLRWOQQVYBAYKY-LPEHRKFASA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343125 SCANS=98 65.82708 31069.259766 72.081207 143798.65625 73.08461 73879.9375 83.949074 32550.675781 102.929077 32376.365234 103.039223 54439.917969 113.021111 106573.445312 119.058067 47772.695312 122.081261 113631.609375 144.06308 239901.90625 156.062958 1200627.25 159.12059 42260.097656 175.047668 719708.0625 176.127838 163622.8125 177.130951 247467.46875 183.050034 136283.9375 194.158203 111242.882812 200.052826 5267295.5 225.115707 124960.4375 278.110962 738100.6875 279.162567 240223.078125 296.12149 8672720.0 296.150177 253328.390625 296.18808 767499.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343126 PEPMASS=235.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H22N2O4/c1-8(14)12-5-3-2-4-11-6-9(15)10(16)7-13/h9-11,13,15-16H,2-7H2,1H3,(H,12,14)/t9-,10+/m0/s1 INCHIAUX=ODXUOMZDTJWYEJ-VHSXEESVSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343126 SCANS=99 52.67997 45667.726562 62.433411 52975.238281 67.185944 51552.597656 68.333893 53843.910156 69.033897 55593.335938 71.977287 69511.726562 72.04509 525412.5625 72.081512 895754.4375 84.081169 376097.28125 87.044601 71873.265625 91.237091 57807.476562 91.953873 57066.898438 92.552399 235879.8125 95.630539 52777.917969 98.096832 147053.90625 99.456863 57581.359375 104.070831 120840.546875 111.12838 60056.261719 114.091614 8978576.0 122.081291 518638.3125 122.096107 181673.921875 131.117737 253105.15625 143.117798 1026377.75 152.344849 58378.042969 158.117035 445934.0 175.490051 56300.039062 176.127853 1490905.25 200.127655 86736.007812 206.524551 71455.929688 207.123398 74918.5 217.154678 1495342.125 218.138123 108631.289062 235.077744 72819.4375 235.116333 157191.5625 235.164978 28482468.0 235.202881 145445.734375 235.214539 193883.234375 238.678131 68415.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016343127 PEPMASS=180.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO4/c9-3-1-2-8-4-6(11)7(12)5-10/h6-12H,1-5H2/t6-,7+/m0/s1 INCHIAUX=ACDUMQUAQYDSIP-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343127 SCANS=100 54.46936 106220.992188 58.066029 855019.1875 58.068272 162176.296875 60.79776 105536.882812 67.177567 125091.671875 69.034149 314619.375 73.713463 134904.78125 76.076447 1301910.625 80.537498 146081.40625 84.081337 154728.53125 87.044807 745500.125 88.076263 2035112.875 89.247673 119495.570312 92.54924 281666.78125 92.554176 249631.046875 98.059937 280710.46875 99.010971 116838.476562 100.076111 898582.8125 102.091751 655648.5625 108.080994 220189.203125 116.070663 171614.265625 118.086456 295666.65625 126.091164 492838.125 144.101852 953643.8125 148.639114 159434.265625 162.112366 7586510.5 180.122894 73910120.0 180.149231 379104.40625 180.155762 516168.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343128 PEPMASS=180.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO4/c9-3-1-2-8-4-6(11)7(12)5-10/h6-12H,1-5H2/t6-,7+/m0/s1 INCHIAUX=ACDUMQUAQYDSIP-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343128 SCANS=101 52.779598 196832.4375 58.06599 1224731.0 64.552742 185838.75 69.034142 309413.1875 70.065826 249273.5625 74.441887 203693.625 76.076424 1970172.75 79.168991 221057.765625 84.08136 285265.78125 87.044762 1563611.5 88.076347 3311400.0 92.552856 657138.8125 98.060013 371469.6875 100.076187 1503421.75 102.091759 1053993.25 113.186073 222041.8125 116.070717 452720.0 118.086517 397559.03125 126.091507 615120.6875 144.101974 1467071.125 155.634262 267445.03125 162.112427 12077770.0 180.089813 845138.1875 180.097763 406989.53125 180.122955 111264768.0 180.155548 789118.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343129 PEPMASS=180.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO4/c9-3-1-2-8-4-6(11)7(12)5-10/h6-12H,1-5H2/t6-,7+/m0/s1 INCHIAUX=ACDUMQUAQYDSIP-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343129 SCANS=102 54.211262 52969.800781 58.066071 397572.0625 61.029228 67014.007812 61.10928 53612.757812 69.034149 167564.03125 70.065811 92758.875 72.081284 54658.445312 76.076447 755002.0 84.081383 122502.367188 86.060753 76163.398438 87.044632 625049.5625 88.076317 1377124.875 90.713577 63214.609375 91.063759 56753.84375 92.548828 56830.941406 92.553749 128257.109375 98.060516 161169.625 100.076233 550836.625 102.09182 470670.28125 108.080978 84506.734375 114.091614 73424.882812 116.070877 169537.9375 118.086197 172297.796875 126.091637 312798.59375 139.837601 64035.628906 140.538223 63490.492188 144.101822 677716.4375 162.112381 5299877.5 180.089813 357732.9375 180.096863 252446.59375 180.122925 51571080.0 180.149307 304650.625 180.155594 388492.71875 180.16507 134240.71875 180.184662 85395.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016343130 PEPMASS=193.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20N2O3/c9-3-1-2-4-10-5-7(12)8(13)6-11/h7-8,10-13H,1-6,9H2/t7-,8+/m0/s1 INCHIAUX=KQSWTEQUGDCEHV-JGVFFNPUSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343130 SCANS=103 52.799519 201711.15625 64.682823 226155.421875 72.073158 332648.6875 72.081543 59262484.0 84.081459 2825842.75 86.060226 393176.125 92.550919 385783.71875 98.097099 1186187.625 104.071053 357580.0 106.119904 232166.0 112.68499 242842.796875 122.08139 8709987.0 140.106949 995695.0 158.11763 5226955.0 176.128036 70350904.0 176.15976 392256.0 193.154709 37112688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343131 PEPMASS=193.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20N2O3/c9-3-1-2-4-10-5-7(12)8(13)6-11/h7-8,10-13H,1-6,9H2/t7-,8+/m0/s1 INCHIAUX=KQSWTEQUGDCEHV-JGVFFNPUSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343131 SCANS=104 54.327068 5826.040039 57.04557 14553.777344 59.061169 10928.625977 65.179024 5665.564453 71.049911 39215.011719 72.081467 28684.808594 75.055649 7268.338379 81.432159 6892.137207 83.061028 20992.158203 84.044998 8908.831055 87.092209 28038.166016 88.750076 6649.518555 91.04071 7686.92041 92.553207 9386.123047 101.071442 28233.785156 101.107773 34713.859375 119.081657 212593.953125 127.524597 6668.269043 137.091995 1043633.5 147.102066 7196.044434 154.133362 12903.541992 175.143951 29494.306641 193.107208 15743.878906 193.154602 1205108.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343132 PEPMASS=266.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO5S/c1-2-3-17-6-7(10(15)16)11-4-8(13)9(14)5-12/h2,7-9,11-14H,1,3-6H2,(H,15,16)/t7-,8-,9+/m0/s1 INCHIAUX=AHDYHHXOXNYGBO-XHNCKOQMSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343132 SCANS=105 53.008282 83456.617188 54.329941 82930.070312 59.179989 106622.609375 73.011414 16929826.0 73.390388 91534.179688 74.29113 106793.742188 86.006561 118867.179688 86.060463 127455.148438 86.990402 231388.25 87.0448 166422.015625 89.73539 106776.0625 92.547958 231094.0 92.554169 335735.1875 99.02681 192185.234375 100.022034 355124.71875 104.070862 474782.09375 106.536682 95923.054688 116.071068 190591.03125 122.06826 139738.5625 122.081337 7694175.5 134.081238 307852.125 142.032059 239879.6875 144.06546 113393.859375 144.987457 141877.0 145.001236 137643.140625 145.008148 371956.9375 145.031738 50399124.0 160.042892 149084.9375 162.059052 191237.171875 172.06105 162831.984375 174.058945 132885.625 174.075027 127162.453125 178.053146 3026412.25 180.069519 147763.484375 190.071136 118566.546875 192.086365 741358.75 220.100021 1271527.75 224.058655 1075507.375 239.849335 126506.257812 248.095886 163623.8125 262.058563 113565.421875 266.105377 22054062.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343133 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO5S/c1-2-3-17-6-7(10(15)16)11-4-8(13)9(14)5-12/h2,7-9,11-14H,1,3-6H2,(H,15,16)/t7-,8-,9+/m0/s1 INCHIAUX=AHDYHHXOXNYGBO-XHNCKOQMSA-N PUBMED=D-Erythrose_Amine_Batch5_P7_E7.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343133 SCANS=106 53.831409 85237.765625 55.233089 104555.390625 84.555733 101139.3125 85.131027 104134.046875 88.124191 102792.257812 91.956398 94465.992188 92.553627 346526.90625 95.010834 565283.0 101.416298 108612.851562 122.768593 129074.65625 139.018433 442568.375 144.06311 2689977.75 167.013641 12224681.0 202.050049 651983.1875 205.628662 122252.1875 226.127991 164932.109375 270.07666 548358.3125 271.015869 104755.726562 288.08728 32797952.0 288.136047 163621.484375 288.153717 165089.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016343134 PEPMASS=384.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NC/C=C/c2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C19H21N5O4/c25-10-14-13(26)9-15(28-14)24-11-21-16-17(24)22-19(23-18(16)27)20-8-4-7-12-5-2-1-3-6-12/h1-7,11,13-15,25-26H,8-10H2,(H2,20,22,23,27)/b7-4+/t13-,14+,15+/m0/s1 INCHIAUX=JKWUXNVUASJDDG-IZWXPINPSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343134 SCANS=107 53.59441 2554.305176 63.030209 3477.501953 71.013153 2481.076416 85.02903 3688.073975 92.548851 10332.84375 92.555107 6754.458496 109.053383 3567.780029 115.039017 3477.453125 115.05513 7893.217773 117.070023 515008.0625 118.073547 6241.82959 133.049011 4865.140137 136.061752 43391.480469 148.052719 4835.305664 148.061523 205960.875 148.073669 6745.499023 163.072693 8878.192383 164.075577 2761.025635 172.436264 2793.937744 206.1203 11289.258789 220.134689 3369.530518 247.107956 3259.479736 248.109436 9814.040039 248.198975 2590.098145 252.123886 1588573.375 252.1772 10113.323242 268.137726 10144.954102 273.155579 4960.74707 294.132843 5234.467285 324.134521 3464.472168 324.16626 37729.046875 384.164429 497907.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343135 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC/C=C/c1ccccc1 INCHI=InChI=1S/C16H15NO3/c18-14-10-4-9-13(16(19)20)15(14)17-11-5-8-12-6-2-1-3-7-12/h1-10,17-18H,11H2,(H,19,20)/b8-5+ INCHIAUX=HWIQDEJIVAICOK-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343135 SCANS=108 50.272518 28140.072266 51.5998 28884.246094 55.042671 29269.679688 55.506439 28292.439453 58.065929 38684.71875 59.06118 115236.445312 62.938099 28491.488281 67.284523 31397.439453 72.07766 67099.890625 72.081451 897689.75 78.170151 36431.984375 81.045303 379175.375 84.081398 70880.109375 85.065376 55583.417969 88.365356 38607.570312 91.054489 32875.171875 92.551872 160811.125 93.045303 158947.765625 96.056061 86454.960938 101.04261 43408.371094 110.071457 1129958.875 111.074783 52980.789062 115.054604 83002.320312 115.098961 64595.230469 116.107132 267725.71875 117.037033 222282.21875 117.070023 3281087.5 119.052727 60155.058594 122.071327 1999131.375 122.257553 30728.882812 123.055122 124534.945312 123.079201 6859403.0 124.087387 1838858.0 125.09079 481024.4375 134.072052 44403.949219 135.043915 147114.609375 136.086761 2679232.25 136.097824 56460.535156 136.11174 95442.539062 137.081955 2656170.0 137.092499 130824.851562 138.085419 135465.953125 146.063324 38979.320312 148.078384 560727.75 149.081604 61894.003906 150.103088 990023.3125 151.072266 117289.085938 151.097641 14607958.0 151.122849 96775.1875 152.104431 955548.5625 153.094162 44260.746094 153.113281 2219147.5 153.126129 52271.074219 154.043015 393908.1875 154.116699 108908.601562 156.059067 119931.304688 160.078812 6272932.0 161.08223 413774.28125 164.117905 407517.03125 165.122055 40876.363281 166.097351 120404.054688 167.090591 70320.109375 167.105087 2046424.5 168.109314 185433.53125 176.117172 35136.960938 179.128677 108497.445312 180.051178 52489.398438 180.113007 379139.46875 181.120407 443571.21875 188.030273 42407.804688 192.113251 82056.414062 193.144791 474118.53125 194.129349 254873.59375 194.147034 63292.308594 206.127869 278324.78125 207.13443 50766.984375 207.158936 60988.523438 213.496841 35911.777344 223.154984 437494.4375 224.141251 181279.859375 237.146408 76988.265625 237.170547 1816402.0 238.176315 330456.4375 267.345856 37706.054688 269.082153 109022.539062 269.142548 16215961.0 270.149475 10249643.0 270.621552 47767.414062 270.651794 2086745.125 271.158905 234043.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343136 PEPMASS=191.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H14N2O/c1-10(14)13-12-9-5-8-11-6-3-2-4-7-11/h2-8,12H,9H2,1H3,(H,13,14)/b8-5+ INCHIAUX=QOKIJEJSOAPRGZ-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343136 SCANS=109 53.15144 1646.913208 56.05056 1915.501343 58.065891 5456.92041 69.045563 12743.006836 73.076927 2386.767822 75.044579 3288.450684 80.078049 1824.338989 85.14238 1902.159668 86.060783 4627.538086 87.055847 33849.988281 91.05455 12273.741211 92.554291 5115.262207 94.065613 5378.192871 95.068901 12409.053711 96.081337 1930.65686 105.070297 3503.527832 106.065331 13325.844727 106.857536 2032.961304 109.065117 4021.385742 110.068413 18259.052734 113.070969 3109.887451 115.054482 31955.943359 115.0867 12811.392578 117.070053 636556.0 120.080887 182899.40625 120.152611 2099.07666 126.091202 25102.628906 127.086128 4662.02002 127.094803 82723.070312 130.065262 5319.641602 132.080765 9112.652344 133.097076 4428.025879 141.090561 2017.657471 142.09433 13471.148438 148.075638 18793.238281 151.091232 2017.575317 158.11792 12033.549805 159.12088 87076.671875 160.074661 2257.70874 163.086456 2867.167236 163.122742 869870.5 163.15062 4633.384277 173.12825 4789.395508 191.117752 95874.054688 191.137985 8578.824219 210.153702 1851.247925 END IONS BEGIN IONS TITLE=CCMSLIB00016343137 PEPMASS=384.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NC/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H21N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,13,15-16,19,25-27H,8-9H2,(H,20,21,22)/b7-4+/t13-,15-,16-,19-/m1/s1 INCHIAUX=MDCJCFWFEUKYAR-DXJMOCTRSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343137 SCANS=110 53.59441 2554.305176 63.030209 3477.501953 71.013153 2481.076416 85.02903 3688.073975 92.548851 10332.84375 92.555107 6754.458496 109.053383 3567.780029 115.039017 3477.453125 115.05513 7893.217773 117.070023 515008.0625 118.073547 6241.82959 133.049011 4865.140137 136.061752 43391.480469 148.052719 4835.305664 148.061523 205960.875 148.073669 6745.499023 163.072693 8878.192383 164.075577 2761.025635 172.436264 2793.937744 206.1203 11289.258789 220.134689 3369.530518 247.107956 3259.479736 248.109436 9814.040039 248.198975 2590.098145 252.123886 1588573.375 252.1772 10113.323242 268.137726 10144.954102 273.155579 4960.74707 294.132843 5234.467285 324.134521 3464.472168 324.16626 37729.046875 384.164429 497907.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343138 PEPMASS=226.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C15H15NO/c17-15-10-8-14(9-11-15)16-12-4-7-13-5-2-1-3-6-13/h1-11,16-17H,12H2/b7-4+ INCHIAUX=QEXYYTQXUXCQGL-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:1873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343138 SCANS=111 55.385891 1797.007812 58.963039 1858.500244 70.85144 1602.674194 82.625671 1756.796509 90.97715 2226.211426 91.054741 21802.185547 101.804024 1720.327759 105.070137 17858.806641 112.22805 1849.3396 114.956383 3473.085449 115.054604 5307.617676 116.972183 2141.813965 117.070053 238915.1875 117.076843 2938.441895 117.078934 3163.146484 117.979691 10843.217773 122.060097 8477.674805 127.583328 1840.663696 132.966187 2641.362793 133.97345 2071.083252 134.096924 2202.813721 137.026459 1843.69751 139.987625 3440.424072 140.995193 2291.691895 144.151566 2000.460815 147.462692 1692.421875 152.81488 1863.086792 161.969559 22183.203125 162.007629 9727.212891 162.044266 3808.423584 174.860382 1952.146118 179.979782 5018.915527 180.054764 2674.457275 184.985107 3060.661865 226.123199 25332.205078 226.158691 27039.640625 226.252731 5691.762695 247.325424 2181.731445 END IONS BEGIN IONS TITLE=CCMSLIB00016343139 PEPMASS=482.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC/C=C/c3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H27N3O5S/c1-25(2)20(24(32)33)28-22(31)19(23(28)34-25)27-21(30)18(16-10-12-17(29)13-11-16)26-14-6-9-15-7-4-3-5-8-15/h3-13,18-20,23,26,29H,14H2,1-2H3,(H,27,30)(H,32,33)/b9-6+/t18?,19-,20+,23-/m1/s1 INCHIAUX=SBQXKWWHGSFJQB-JNOCBXLWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343139 SCANS=112 53.574661 33228.449219 63.29388 15849.31543 70.604012 16069.597656 79.054916 22473.851562 91.054657 263981.21875 92.549988 37001.316406 92.554787 28245.205078 100.576912 16868.291016 106.059563 17203.59375 106.065399 943811.0625 106.072678 35859.441406 108.348648 19168.603516 115.054413 867088.0 115.062843 20279.527344 117.043129 34812.929688 117.048012 56574.382812 117.052856 201568.125 117.05632 188428.765625 117.070038 27974446.0 117.083458 122084.4375 117.087463 198555.515625 117.092377 56970.828125 117.097214 41323.191406 117.102608 21275.042969 117.105453 16268.793945 117.683517 20382.513672 118.065407 40930.300781 121.178596 16201.491211 122.059898 31911.988281 130.452896 16538.095703 133.076385 33836.320312 134.095901 24565.039062 137.071182 38384.289062 146.059952 67472.734375 149.031448 22398.199219 149.041718 126237.976562 160.086853 22389.705078 161.070953 42357.488281 173.070648 43486.003906 174.039322 43054.976562 174.054749 1177517.25 176.037689 52980.796875 183.076813 44646.222656 185.07074 40597.238281 191.081253 294457.21875 201.066406 31532.681641 205.043198 66239.4375 211.123459 22037.753906 213.064728 126108.3125 217.059235 31601.251953 222.127319 261011.78125 225.071884 30704.095703 238.15921 26698.701172 241.060379 78024.015625 249.031601 19892.367188 255.112183 146781.21875 259.071259 415326.78125 260.139404 21970.470703 262.159943 53678.574219 274.080475 48461.089844 288.134064 31763.521484 299.101501 161235.296875 307.144226 28323.769531 316.128357 192605.796875 331.073975 31195.972656 342.411102 16874.796875 349.083466 86531.742188 364.09436 47910.921875 367.110565 24798.904297 395.47403 17156.976562 439.25946 52532.804688 482.172821 581285.5 482.264771 56356.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016343140 PEPMASS=482.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC/C=C/c3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H27N3O5S/c1-25(2)20(24(32)33)28-22(31)19(23(28)34-25)27-21(30)18(16-10-12-17(29)13-11-16)26-14-6-9-15-7-4-3-5-8-15/h3-13,18-20,23,26,29H,14H2,1-2H3,(H,27,30)(H,32,33)/b9-6+/t18?,19-,20+,23-/m1/s1 INCHIAUX=SBQXKWWHGSFJQB-JNOCBXLWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343140 SCANS=113 50.01606 5238.144531 65.039322 4186.833008 67.695229 3945.926025 70.06559 11717.358398 73.508919 4285.501465 74.097023 6383.615723 91.05455 31551.179688 92.551086 24881.976562 99.562286 4660.563965 106.065369 11068.701172 113.993027 8989.647461 114.000999 166886.96875 114.00724 3707.577637 114.037239 5652.696777 115.054382 173155.078125 116.458549 5098.912109 117.037422 7479.902344 117.048111 12236.689453 117.052689 43480.542969 117.056229 34045.601562 117.070023 5985808.0 117.083504 32011.867188 117.087288 37172.742188 117.09713 8274.974609 118.07251 7141.655762 122.06002 13732.180664 134.060242 18172.275391 134.096329 23740.742188 136.061844 38737.121094 137.005295 8133.54248 137.328964 5273.819336 154.299454 5518.683105 160.042267 56027.585938 163.021576 5277.533203 165.065979 14579.852539 174.055206 15015.87207 176.143677 9067.123047 177.065918 11056.413086 178.122314 16542.679688 180.047638 10195.125 189.068405 11339.076172 190.049149 15269.069336 193.060287 7670.236328 205.061523 10522.630859 208.04216 66229.632812 211.07132 21026.992188 234.022369 14474.481445 238.122726 14518.263672 259.07135 12365.446289 269.144196 5710.347168 276.105652 16902.855469 284.176483 5150.944824 321.089508 6928.076172 323.105835 14522.163086 349.084106 42446.980469 364.095459 18467.152344 482.172302 42964.234375 507.782593 5315.564453 END IONS BEGIN IONS TITLE=CCMSLIB00016343141 PEPMASS=482.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC/C=C/c3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H27N3O5S/c1-25(2)20(24(32)33)28-22(31)19(23(28)34-25)27-21(30)18(16-10-12-17(29)13-11-16)26-14-6-9-15-7-4-3-5-8-15/h3-13,18-20,23,26,29H,14H2,1-2H3,(H,27,30)(H,32,33)/b9-6+/t18?,19-,20+,23-/m1/s1 INCHIAUX=SBQXKWWHGSFJQB-JNOCBXLWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343141 SCANS=114 53.227341 43730.03125 53.574669 58542.667969 55.165741 42909.988281 55.37331 47218.324219 55.63903 37564.691406 64.460228 39698.234375 91.054649 468798.71875 92.548393 113228.726562 92.55452 105261.03125 103.427223 51975.902344 106.065437 1436001.0 114.00116 580557.5625 115.054459 1539346.125 116.062447 106562.164062 117.033371 80791.929688 117.04805 131866.9375 117.052834 468801.9375 117.056267 367239.875 117.070084 61648056.0 117.083427 275102.875 117.08744 427267.8125 117.092377 148771.5625 117.102402 107393.65625 118.065552 73336.25 122.060219 84085.820312 134.096725 64843.722656 146.060211 78539.84375 149.042053 220830.625 160.042267 123299.007812 165.066254 86642.695312 173.070892 90477.96875 174.054825 1796765.125 176.036499 103631.148438 183.077026 134516.78125 185.071655 79786.578125 189.066574 61225.449219 190.050964 110795.976562 191.081329 473495.75 201.066437 88914.742188 205.043152 111338.40625 208.042099 244624.6875 211.072006 55953.652344 213.065918 122463.023438 217.061661 54870.023438 222.127808 440148.21875 223.440872 56608.902344 241.060913 160010.8125 242.130966 46960.722656 249.032776 69118.40625 254.100281 62817.46875 255.113129 202723.53125 259.071228 759203.1875 274.082642 70644.742188 276.106873 65080.074219 284.45929 50360.4375 299.102905 263602.5 300.784821 54212.429688 316.127716 322776.65625 348.103699 51051.367188 349.084747 311049.09375 361.929016 61535.492188 364.097534 171100.359375 482.173431 1236565.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343142 PEPMASS=482.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC/C=C/c3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H27N3O5S/c1-25(2)20(24(32)33)28-22(31)19(23(28)34-25)27-21(30)18(16-10-12-17(29)13-11-16)26-14-6-9-15-7-4-3-5-8-15/h3-13,18-20,23,26,29H,14H2,1-2H3,(H,27,30)(H,32,33)/b9-6+/t18?,19-,20+,23-/m1/s1 INCHIAUX=SBQXKWWHGSFJQB-JNOCBXLWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343142 SCANS=115 51.02388 29637.421875 55.516392 19286.869141 63.02372 29527.019531 66.319321 17973.873047 70.065651 33513.867188 77.039078 30456.958984 86.006233 21388.988281 91.054672 222814.953125 106.065353 35001.3125 114.001053 1197406.125 114.037338 32551.607422 115.046181 38668.035156 115.054398 1122750.25 115.062767 40347.273438 116.062187 33252.902344 116.462318 34554.878906 117.037628 49604.269531 117.04763 102864.085938 117.052719 256191.96875 117.056221 228342.890625 117.070007 39360992.0 117.083443 197532.3125 117.087334 274294.96875 117.092323 87842.976562 117.097214 58741.632812 117.107101 36586.964844 117.682388 42681.121094 117.690018 20214.097656 122.060097 59039.398438 134.06012 143638.484375 134.096222 148111.765625 137.005478 61453.101562 137.071655 26371.943359 160.042664 317418.15625 162.055389 33807.15625 165.065033 95610.8125 174.055359 48004.316406 177.065353 58829.214844 178.032669 20665.257812 180.047287 126609.609375 190.048981 121031.992188 193.061249 24027.916016 205.06073 70715.929688 208.042267 438065.78125 211.070297 158492.109375 216.101883 26709.111328 221.90358 21383.46875 234.022232 69535.171875 238.122345 113409.617188 247.714172 19827.695312 256.560089 24913.197266 275.086792 25669.267578 276.105072 155986.109375 305.094757 48857.390625 321.090027 67981.710938 349.084564 253266.359375 360.967987 19953.681641 364.096802 140326.71875 472.272278 24165.527344 482.173187 345647.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016343143 PEPMASS=464.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H22N5O7P/c25-15-13(9-30-32(27,28)29)31-19(16(15)26)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,13,15-16,19,25-26H,8-9H2,(H,20,21,22)(H2,27,28,29)/b7-4+/t13-,15-,16-,19-/m1/s1 INCHIAUX=JWKSQMRUQKPYBT-DXJMOCTRSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343143 SCANS=116 50.909729 1926.49353 51.57 6189.155762 60.24263 2381.767822 69.210854 3020.449951 73.493057 2714.974854 78.999001 2825.872559 85.502823 2945.305908 86.893204 2970.655518 91.05542 3833.80127 92.550293 7752.817383 97.028954 13331.953125 115.054169 6034.830566 117.070053 469218.125 123.533707 2694.054443 123.543221 2436.712646 136.061478 22773.919922 148.049423 3938.807129 148.061554 166036.84375 148.073517 3673.128174 252.102936 12108.607422 252.123932 1043053.75 328.062286 6977.657227 366.156189 3461.403076 369.263 3126.372559 464.132721 103912.945312 464.186127 2098.993164 END IONS BEGIN IONS TITLE=CCMSLIB00016343144 PEPMASS=486.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC/C=C/c4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H22N5O7P/c25-15-13(9-30-32(27,28)29)31-19(16(15)26)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,13,15-16,19,25-26H,8-9H2,(H,20,21,22)(H2,27,28,29)/b7-4+/t13-,15-,16-,19-/m1/s1 INCHIAUX=JWKSQMRUQKPYBT-DXJMOCTRSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343144 SCANS=117 51.70187 1852.292603 57.082642 2224.985596 92.552589 5572.125977 116.730019 2724.450195 117.062973 3267.524658 117.069809 19592.556641 119.010391 28440.326172 120.96627 34572.417969 122.00293 2387.030273 125.589081 2695.054932 148.061249 4566.921875 169.066925 2833.484375 170.994812 3119.260254 224.1427 3429.759277 234.998245 26181.554688 252.123184 22134.957031 253.009674 2989.30835 269.164856 3718.160156 274.105835 146586.953125 274.136841 4301.632324 366.153992 35151.214844 448.82489 3283.470947 486.113403 43991.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016343145 PEPMASS=466.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC/C=C/c3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H27N3O4S/c1-25(2)20(24(31)32)28-22(30)19(23(28)33-25)27-21(29)18(17-13-7-4-8-14-17)26-15-9-12-16-10-5-3-6-11-16/h3-14,18-20,23,26H,15H2,1-2H3,(H,27,29)(H,31,32)/b12-9+/t18-,19-,20+,23-/m1/s1 INCHIAUX=HFKODTMGRUYLCG-RNUFRGBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343145 SCANS=118 51.023819 50027.355469 53.810799 43260.855469 56.64183 42189.714844 61.448849 43434.324219 63.857288 43259.15625 65.039352 65330.59375 65.630257 52542.101562 74.825569 45455.117188 76.663544 48924.773438 79.18924 49803.679688 91.054787 648143.0 92.549896 153185.0625 92.554916 69266.75 106.065613 419455.125 115.054413 2872839.5 116.06208 90888.6875 117.037407 148186.15625 117.047943 165632.03125 117.052742 762371.8125 117.056236 602930.5625 117.070038 101995576.0 117.083389 485785.0625 117.087402 713068.375 117.092308 286609.4375 117.097183 122395.46875 118.065689 76253.664062 118.07341 68194.125 141.461899 59230.207031 160.042206 807563.0 161.07103 74394.820312 169.152908 55772.375 174.054733 222320.0625 189.066071 160871.9375 192.047318 120487.9375 196.820587 55085.011719 222.127777 184780.953125 226.121399 64921.207031 252.114197 59212.011719 276.104095 334413.0625 343.917175 53791.339844 348.101288 169317.140625 362.117523 66564.90625 466.177307 718202.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343146 PEPMASS=466.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC/C=C/c3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H27N3O4S/c1-25(2)20(24(31)32)28-22(30)19(23(28)33-25)27-21(29)18(17-13-7-4-8-14-17)26-15-9-12-16-10-5-3-6-11-16/h3-14,18-20,23,26H,15H2,1-2H3,(H,27,29)(H,31,32)/b12-9+/t18-,19-,20+,23-/m1/s1 INCHIAUX=HFKODTMGRUYLCG-RNUFRGBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343146 SCANS=119 60.205711 18015.724609 67.359497 16995.109375 79.113136 18130.255859 85.44857 20241.533203 91.054649 231296.5625 92.549103 67654.296875 106.06546 144484.296875 115.054398 902466.1875 116.062042 39780.382812 116.457809 23416.345703 117.037987 38259.539062 117.048019 60501.054688 117.052673 217885.71875 117.056236 163324.921875 117.070053 30704628.0 117.083641 153815.3125 117.087334 199590.015625 117.106956 47750.109375 130.55574 21175.898438 146.707932 21207.902344 160.042313 223744.984375 161.070648 22233.654297 174.05542 80908.820312 189.066467 38933.152344 192.04718 44497.824219 222.128357 33296.492188 276.104858 125557.828125 348.100922 69087.0 355.81781 23292.496094 466.179596 243009.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016343147 PEPMASS=240.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C16H17NO/c1-18-16-11-9-15(10-12-16)17-13-5-8-14-6-3-2-4-7-14/h2-12,17H,13H2,1H3/b8-5+ INCHIAUX=ZPGKCTSWGVZIDM-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343147 SCANS=120 50.015831 23277.009766 51.023708 61859.277344 63.02354 35378.007812 63.83215 15627.532227 65.039124 26692.384766 77.038986 44170.453125 91.054703 439181.5625 92.551971 17326.25 105.069969 27896.171875 109.06546 31409.425781 115.04599 31713.269531 115.054451 1515834.375 115.062813 41200.261719 116.062553 43320.050781 116.461304 62205.308594 116.906754 27346.056641 117.032997 53837.703125 117.047783 167366.75 117.052643 528390.375 117.056198 418646.71875 117.070023 79629848.0 117.083397 460133.5 117.08725 551809.9375 117.092438 212570.3125 117.097 102021.210938 117.102226 82916.609375 117.116623 34499.023438 117.683479 60683.457031 118.073097 149472.96875 122.059937 796005.75 123.067909 264647.375 136.0755 1044409.0 149.083755 59550.425781 209.11644 18421.992188 239.126175 25252.580078 240.136978 1179565.0 240.207214 30271.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016343148 PEPMASS=360.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NC/C=C/c2ccccc2)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H21N3O5/c22-11-13-15(23)16(24)17(26-13)21-10-8-14(20-18(21)25)19-9-4-7-12-5-2-1-3-6-12/h1-8,10,13,15-17,22-24H,9,11H2,(H,19,20,25)/b7-4+/t13-,15-,16-,17-/m1/s1 INCHIAUX=WYYWHKFVBWLSRB-XNPFNUETSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343148 SCANS=121 57.027351 2997.638184 59.745361 2108.166504 68.569313 2376.431885 73.21611 2530.532715 81.377701 2435.215088 82.370407 2462.588867 86.703117 2579.875732 91.054787 7748.647461 92.551483 8945.141602 115.054161 21270.601562 117.053001 10302.898438 117.070053 1709650.125 117.083839 9152.929688 117.087173 10209.397461 117.09243 5198.464355 118.073433 13812.661133 122.059799 5050.727539 123.06723 4011.00293 124.050613 255571.140625 124.059929 6433.086914 126.036903 4776.831543 133.764526 2466.71582 136.075531 61115.019531 137.078934 10603.120117 142.060959 3626.316406 169.165497 2437.109619 188.105865 3602.867676 228.112808 1313125.125 228.159164 8132.005859 240.139282 3260.08252 241.14563 78782.609375 242.122345 4113.324707 242.149109 50163.871094 243.127106 5785.208984 243.151917 40874.082031 250.121933 6459.635742 251.130615 10764.56543 342.184814 91192.84375 360.157593 7704.865723 360.19397 134576.484375 360.232086 97675.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016343149 PEPMASS=228.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NC/C=C/c2ccccc2)cc[nH]1 INCHI=InChI=1S/C13H13N3O/c17-13-15-10-8-12(16-13)14-9-4-7-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,14,15,16,17)/b7-4+ INCHIAUX=WBMCRFGWZXGFOA-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343149 SCANS=122 53.1376 2160.012695 56.822578 1839.364014 63.048439 1971.004639 63.61018 1843.748779 91.054688 18315.382812 92.551872 14332.008789 101.363411 2374.477295 105.07 4312.081543 111.237282 2441.132324 112.051064 3319.93335 113.190712 2578.880127 115.054314 42442.84375 117.047943 6360.166504 117.052834 16791.943359 117.069992 2516819.0 117.083412 11913.006836 117.087463 16651.615234 117.106857 3010.33667 124.050743 9135.991211 131.684128 2444.204102 137.083405 3351.027832 189.195847 3074.911133 210.12793 4039.310547 216.826416 2323.935791 228.112976 152463.546875 228.137756 15992.394531 228.268753 13204.05957 END IONS BEGIN IONS TITLE=CCMSLIB00016343150 PEPMASS=480.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NC/C=C/c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H22N5O8P/c25-14-12(9-31-33(28,29)30)32-18(15(14)26)24-10-21-13-16(24)22-19(23-17(13)27)20-8-4-7-11-5-2-1-3-6-11/h1-7,10,12,14-15,18,25-26H,8-9H2,(H2,28,29,30)(H2,20,22,23,27)/b7-4+/t12-,14-,15-,18-/m1/s1 INCHIAUX=DJWZAXFMYRYZRE-AACNNOOSSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch4_P4_A1.mzML:scan:2388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343150 SCANS=123 52.262032 1930.836914 55.979851 1976.155884 60.744228 2528.062744 61.737801 2634.723389 65.004921 2388.739014 82.94326 2623.187012 86.597511 2694.462158 91.038033 2450.113037 92.552544 7354.395508 97.028526 10033.904297 117.069977 148294.078125 117.076538 2067.447266 117.631302 2619.223633 141.998337 2818.653564 152.056259 3805.655029 164.05632 247430.703125 171.879211 2553.71167 176.719666 2594.404785 184.986221 2486.255371 197.049225 2445.761475 207.972733 3957.635498 268.118683 305525.84375 438.431854 2916.318115 END IONS BEGIN IONS TITLE=CCMSLIB00016343151 PEPMASS=176.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-3-5(7(11)12)8-4(2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=XXMHNPXIXOYWGQ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343151 SCANS=124 55.866421 1636.039917 56.050362 22932.347656 58.063061 5141.109375 58.06601 137138.046875 58.06847 2016.628784 59.04998 5298.712402 60.038219 1960.363281 60.041859 1609.172241 60.588299 1896.311157 70.065887 53686.066406 72.081581 14456.102539 73.007233 3266.954834 73.011383 90144.820312 73.014526 1742.603638 73.0653 2249.659424 73.084328 2899.519287 76.076477 2180.115234 84.081383 37499.8125 86.990479 4336.703125 87.026878 35231.730469 88.076637 2020.398193 89.042412 3058.960205 90.037758 53337.417969 91.021622 2618.154541 92.552979 2168.799561 96.081223 37663.316406 101.00605 5320.16748 102.055367 7582.716797 102.091797 21338.712891 104.071007 14878.017578 105.000771 4298.39502 113.042282 47992.105469 114.037422 6835.041504 114.091537 23820.408203 115.08699 1947.5354 116.0532 4181.135742 116.070824 172315.046875 116.083031 3425.578613 118.032257 18229.574219 118.068863 4884.967285 119.089943 5792.452637 130.04863 7270.422363 130.068573 1093757.625 130.085632 265143.03125 130.09433 6824.043945 130.102356 3255.816895 130.105865 4468.621582 130.122696 4703.749023 135.047867 2145.953369 142.086243 76135.101562 145.031616 31729.160156 147.047424 8129.016602 148.054413 8377.276367 148.059616 6300.825684 148.078934 1151545.75 148.103394 7319.507324 149.085541 5140.161133 158.063324 228705.328125 158.117874 5514.97168 159.046982 13077.056641 176.032288 11566.460938 176.073883 756456.25 176.089905 28155.263672 176.127884 17900.207031 176.144424 12492.104492 176.163635 18233.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016343152 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-3-5(7(11)12)8-4(2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=XXMHNPXIXOYWGQ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343152 SCANS=125 52.868938 13520.644531 54.860229 16439.619141 56.05061 22156.236328 58.066021 110857.398438 58.539059 16246.911133 59.55727 15314.181641 70.065964 43338.347656 84.081413 5362652.0 92.551903 45203.464844 100.339333 18809.013672 102.091789 907595.625 102.098679 32464.583984 118.068817 29317.607422 121.887993 18571.345703 130.04834 36768.0 130.066162 154689.671875 130.070724 168767.890625 130.086334 25492626.0 130.102432 98003.265625 130.106735 151197.5 130.129883 27821.810547 176.09166 1345616.0 176.122482 73110.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016343153 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-3-5(7(11)12)8-4(2)6(9)10/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=XXMHNPXIXOYWGQ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343153 SCANS=126 58.06583 2778.252197 60.05637 10399.21582 60.77206 1426.939331 61.05352 1845.731812 64.15081 1474.37085 70.065987 13177.694336 71.069191 9303.912109 73.084747 1892.356079 84.081451 60129.839844 84.256393 1505.193115 88.028427 1470.14856 89.042442 2426.923584 90.290657 1601.55896 92.552383 1850.251831 98.022057 1579.333252 98.041313 1820.574463 98.077522 2989.944336 102.055351 9377.289062 102.091873 9186.50293 113.090736 2937.714355 113.970413 1910.842896 116.070824 11036.674805 117.066963 1899.429932 117.074226 22366.136719 118.06868 20673.824219 126.072243 4643.083496 130.086334 308701.4375 130.09462 5871.829102 130.123138 5672.042969 131.101471 10503.758789 146.080658 7071.472656 158.116989 4118.044922 159.083115 2633.842285 159.095779 16647.8125 176.074966 3470.29541 176.091568 24553.951172 176.105316 3077.11377 176.122498 85300.1875 176.144867 8342.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016343154 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-2-6(8(15)16)14-7(9(17)18)4-3-5-13-10(11)12/h6-7,14H,2-5H2,1H3,(H,15,16)(H,17,18)(H4,11,12,13) INCHIAUX=JEXXMIWYMOPYSW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343154 SCANS=127 53.531349 35383.273438 59.049191 57382.710938 60.05648 1820034.125 65.287949 62414.105469 67.70388 38259.226562 70.065872 1392089.75 70.069656 76084.414062 71.049919 71560.257812 72.081573 338739.625 75.725861 36162.589844 75.774338 44218.773438 85.076393 69096.21875 85.848289 39195.921875 87.079643 416441.8125 88.076813 55948.535156 92.550728 104804.40625 97.076447 178172.125 100.076363 79607.28125 104.070953 45715.742188 110.096733 88505.804688 112.087158 1076047.875 112.104393 94012.804688 112.112373 2206015.25 112.118271 39528.328125 113.071152 679051.5625 114.102798 1568998.0 116.070824 957714.25 116.078987 63469.640625 128.106888 156100.3125 130.097504 6747232.0 131.129242 343504.78125 138.442505 44835.539062 139.123077 140560.140625 142.098282 75914.703125 154.133606 102482.617188 155.117737 1022847.5 156.101837 11759383.0 157.108322 91128.5625 158.092316 2757440.75 158.117416 1158949.875 159.099579 61698.285156 160.107895 149903.765625 169.132675 62614.523438 171.160553 599978.3125 173.128998 71799.546875 174.096283 74302.71875 174.111008 1095548.0 175.118835 6263806.0 181.145523 63724.417969 197.508331 48234.984375 198.123917 319496.375 199.107483 529192.4375 200.139313 191989.890625 201.123016 346469.15625 202.087234 71593.648438 202.107269 3893302.0 215.150009 230190.15625 216.13385 125007.804688 217.164825 225052.765625 219.135315 52408.75 220.086319 121126.265625 222.074982 48797.574219 226.11972 63370.890625 243.144745 733327.4375 244.129135 1315545.75 244.147141 35514.496094 261.098206 295168.0 261.109589 246923.515625 261.155457 39682248.0 261.20166 213800.1875 261.21283 292898.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343155 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-2-6(8(15)16)14-7(9(17)18)4-3-5-13-10(11)12/h6-7,14H,2-5H2,1H3,(H,15,16)(H,17,18)(H4,11,12,13) INCHIAUX=JEXXMIWYMOPYSW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343155 SCANS=128 58.066109 4229.641113 60.053471 8091.893555 60.05648 151684.265625 60.333599 3321.321777 70.062073 8131.837891 70.065903 149856.90625 70.16745 4108.181641 71.049873 5556.237305 72.077812 6357.769531 72.081528 65813.359375 87.079697 31698.615234 88.076241 36214.855469 91.554893 4393.59375 92.550484 6162.93457 97.076447 24100.548828 110.096748 9368.826172 112.087257 97564.710938 112.10453 8795.772461 112.112389 188258.59375 113.071274 61281.871094 114.09481 9066.097656 114.102829 159128.34375 116.070847 228080.734375 118.086433 85540.335938 128.107208 19089.951172 130.097519 579737.4375 131.12915 29630.404297 132.080841 9846.371094 139.122543 10595.905273 140.237137 4639.942871 141.065231 5239.52002 154.134079 17108.398438 155.117722 89178.023438 156.101883 1028449.9375 157.108231 6581.196289 158.092377 234814.90625 158.117477 105263.023438 159.100235 10076.899414 160.107361 12382.185547 169.118561 7619.872559 169.133438 216640.734375 171.160553 56186.972656 173.12883 4048.868164 174.09642 7153.394043 174.111099 105463.726562 175.118866 557584.6875 181.145203 5205.793457 197.128616 5307.105957 198.123672 30366.457031 199.107529 50905.042969 200.139221 14088.357422 201.12326 24477.386719 202.107239 328157.28125 202.126968 6792.716309 215.138535 563718.9375 216.133957 8225.725586 217.16626 12724.855469 226.118271 9495.314453 243.144897 57468.816406 244.129013 119757.320312 244.150421 4915.943359 261.098053 17813.199219 261.15564 3162982.5 261.201355 18380.447266 261.213013 23125.248047 261.228149 9257.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016343156 PEPMASS=283.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-2-6(8(15)16)14-7(9(17)18)4-3-5-13-10(11)12/h6-7,14H,2-5H2,1H3,(H,15,16)(H,17,18)(H4,11,12,13) INCHIAUX=JEXXMIWYMOPYSW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343156 SCANS=129 57.817799 12454.024414 69.240181 13994.155273 70.06588 97675.445312 72.081413 16374.685547 82.038063 25974.609375 90.716682 15992.011719 92.047523 34474.398438 112.074959 14135.141602 112.087196 397324.0625 114.102798 125984.296875 116.070488 26283.541016 118.47097 14289.791016 126.052582 930468.8125 130.097443 31643.509766 134.068817 2689294.0 135.052612 52387.75 136.036865 207348.15625 136.084442 38681.269531 137.06839 397859.125 138.052444 367907.25 151.120636 132312.578125 152.079239 40927.910156 153.111282 76091.625 158.092422 103185.773438 162.063583 1024674.125 162.084396 16052.720703 162.090088 13195.522461 163.047379 16394.164062 176.115601 51640.097656 177.074356 18331.703125 177.099808 55447.5 178.05896 40116.4375 178.083435 296355.28125 179.090134 1127947.0 179.10202 27844.541016 180.057846 35158.675781 180.074127 1012544.8125 180.099823 38964.191406 184.058243 57441.003906 193.14241 606630.25 195.110031 21985.646484 197.082428 33694.742188 197.10083 1157978.0 197.119629 28380.078125 198.985626 16648.365234 204.109161 21317.580078 214.006378 34982.222656 215.009644 150752.09375 219.121475 282529.5 220.104843 55583.214844 221.137405 69418.28125 223.104996 2199176.5 224.08902 1191312.625 237.131805 1299613.25 239.146805 32722.236328 241.115616 38967.4375 247.116272 352725.6875 248.074554 28895.970703 248.100266 504624.78125 265.12677 4840049.5 266.111237 156059.890625 283.137329 4064520.5 303.782196 20574.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016343157 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-2-7(9(17)18)14-10(12)13-5-3-4-6(11)8(15)16/h6-7H,2-5,11H2,1H3,(H,15,16)(H,17,18)(H3,12,13,14) INCHIAUX=HZKXKINEWVMIOD-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343157 SCANS=130 53.531349 35383.273438 59.049191 57382.710938 60.05648 1820034.125 65.287949 62414.105469 67.70388 38259.226562 70.065872 1392089.75 70.069656 76084.414062 71.049919 71560.257812 72.081573 338739.625 75.725861 36162.589844 75.774338 44218.773438 85.076393 69096.21875 85.848289 39195.921875 87.079643 416441.8125 88.076813 55948.535156 92.550728 104804.40625 97.076447 178172.125 100.076363 79607.28125 104.070953 45715.742188 110.096733 88505.804688 112.087158 1076047.875 112.104393 94012.804688 112.112373 2206015.25 112.118271 39528.328125 113.071152 679051.5625 114.102798 1568998.0 116.070824 957714.25 116.078987 63469.640625 128.106888 156100.3125 130.097504 6747232.0 131.129242 343504.78125 138.442505 44835.539062 139.123077 140560.140625 142.098282 75914.703125 154.133606 102482.617188 155.117737 1022847.5 156.101837 11759383.0 157.108322 91128.5625 158.092316 2757440.75 158.117416 1158949.875 159.099579 61698.285156 160.107895 149903.765625 169.132675 62614.523438 171.160553 599978.3125 173.128998 71799.546875 174.096283 74302.71875 174.111008 1095548.0 175.118835 6263806.0 181.145523 63724.417969 197.508331 48234.984375 198.123917 319496.375 199.107483 529192.4375 200.139313 191989.890625 201.123016 346469.15625 202.087234 71593.648438 202.107269 3893302.0 215.150009 230190.15625 216.13385 125007.804688 217.164825 225052.765625 219.135315 52408.75 220.086319 121126.265625 222.074982 48797.574219 226.11972 63370.890625 243.144745 733327.4375 244.129135 1315545.75 244.147141 35514.496094 261.098206 295168.0 261.109589 246923.515625 261.155457 39682248.0 261.20166 213800.1875 261.21283 292898.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343158 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-2-7(9(17)18)14-10(12)13-5-3-4-6(11)8(15)16/h6-7H,2-5,11H2,1H3,(H,15,16)(H,17,18)(H3,12,13,14) INCHIAUX=HZKXKINEWVMIOD-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343158 SCANS=131 58.066109 4229.641113 60.053471 8091.893555 60.05648 151684.265625 60.333599 3321.321777 70.062073 8131.837891 70.065903 149856.90625 70.16745 4108.181641 71.049873 5556.237305 72.077812 6357.769531 72.081528 65813.359375 87.079697 31698.615234 88.076241 36214.855469 91.554893 4393.59375 92.550484 6162.93457 97.076447 24100.548828 110.096748 9368.826172 112.087257 97564.710938 112.10453 8795.772461 112.112389 188258.59375 113.071274 61281.871094 114.09481 9066.097656 114.102829 159128.34375 116.070847 228080.734375 118.086433 85540.335938 128.107208 19089.951172 130.097519 579737.4375 131.12915 29630.404297 132.080841 9846.371094 139.122543 10595.905273 140.237137 4639.942871 141.065231 5239.52002 154.134079 17108.398438 155.117722 89178.023438 156.101883 1028449.9375 157.108231 6581.196289 158.092377 234814.90625 158.117477 105263.023438 159.100235 10076.899414 160.107361 12382.185547 169.118561 7619.872559 169.133438 216640.734375 171.160553 56186.972656 173.12883 4048.868164 174.09642 7153.394043 174.111099 105463.726562 175.118866 557584.6875 181.145203 5205.793457 197.128616 5307.105957 198.123672 30366.457031 199.107529 50905.042969 200.139221 14088.357422 201.12326 24477.386719 202.107239 328157.28125 202.126968 6792.716309 215.138535 563718.9375 216.133957 8225.725586 217.16626 12724.855469 226.118271 9495.314453 243.144897 57468.816406 244.129013 119757.320312 244.150421 4915.943359 261.098053 17813.199219 261.15564 3162982.5 261.201355 18380.447266 261.213013 23125.248047 261.228149 9257.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016343159 PEPMASS=283.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-2-7(9(17)18)14-10(12)13-5-3-4-6(11)8(15)16/h6-7H,2-5,11H2,1H3,(H,15,16)(H,17,18)(H3,12,13,14) INCHIAUX=HZKXKINEWVMIOD-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343159 SCANS=132 57.817799 12454.024414 69.240181 13994.155273 70.06588 97675.445312 72.081413 16374.685547 82.038063 25974.609375 90.716682 15992.011719 92.047523 34474.398438 112.074959 14135.141602 112.087196 397324.0625 114.102798 125984.296875 116.070488 26283.541016 118.47097 14289.791016 126.052582 930468.8125 130.097443 31643.509766 134.068817 2689294.0 135.052612 52387.75 136.036865 207348.15625 136.084442 38681.269531 137.06839 397859.125 138.052444 367907.25 151.120636 132312.578125 152.079239 40927.910156 153.111282 76091.625 158.092422 103185.773438 162.063583 1024674.125 162.084396 16052.720703 162.090088 13195.522461 163.047379 16394.164062 176.115601 51640.097656 177.074356 18331.703125 177.099808 55447.5 178.05896 40116.4375 178.083435 296355.28125 179.090134 1127947.0 179.10202 27844.541016 180.057846 35158.675781 180.074127 1012544.8125 180.099823 38964.191406 184.058243 57441.003906 193.14241 606630.25 195.110031 21985.646484 197.082428 33694.742188 197.10083 1157978.0 197.119629 28380.078125 198.985626 16648.365234 204.109161 21317.580078 214.006378 34982.222656 215.009644 150752.09375 219.121475 282529.5 220.104843 55583.214844 221.137405 69418.28125 223.104996 2199176.5 224.08902 1191312.625 237.131805 1299613.25 239.146805 32722.236328 241.115616 38967.4375 247.116272 352725.6875 248.074554 28895.970703 248.100266 504624.78125 265.12677 4840049.5 266.111237 156059.890625 283.137329 4064520.5 303.782196 20574.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016343160 PEPMASS=219.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-2-4(7(12)13)10-5(8(14)15)3-6(9)11/h4-5,10H,2-3H2,1H3,(H2,9,11)(H,12,13)(H,14,15) INCHIAUX=NKXIOHDZXSBPDH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343160 SCANS=133 50.771091 24542.070312 58.065929 213071.3125 59.050091 70771.171875 60.045231 74823.25 61.02454 20996.740234 68.050163 174524.265625 70.065872 306249.9375 73.208214 25132.572266 74.163712 25371.294922 84.081459 137154.03125 86.060699 33863.542969 87.044693 46558.714844 87.055847 477954.8125 88.039871 32077.083984 103.355782 26796.955078 104.070953 48822.0625 110.060379 483134.3125 112.076057 545135.6875 114.055183 4940447.5 114.237282 29508.796875 116.070801 185100.4375 127.076973 43995.085938 127.086647 2370652.0 128.070679 1158034.75 128.08046 33435.925781 129.101624 64709.613281 130.085861 155956.453125 132.058044 22445.902344 132.065475 968051.6875 138.055557 58631.941406 145.097031 114473.078125 155.081161 79608.039062 155.117218 236290.65625 156.065323 7232562.0 156.101212 508483.71875 159.487762 27011.675781 160.060272 9845530.0 160.087646 53942.152344 173.060928 170281.375 173.091965 26008500.0 173.115921 95624.679688 173.123199 177980.90625 173.132263 70020.234375 174.07579 569771.6875 197.926437 27046.177734 201.122894 72303.992188 202.070435 291783.1875 202.107147 208445.640625 214.763351 28403.537109 219.097305 2964185.25 219.132919 87637.070312 229.702332 28271.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016343161 PEPMASS=219.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-2-4(7(12)13)10-5(8(14)15)3-6(9)11/h4-5,10H,2-3H2,1H3,(H2,9,11)(H,12,13)(H,14,15) INCHIAUX=NKXIOHDZXSBPDH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343161 SCANS=134 51.75486 1776.741821 58.06599 14230.396484 59.049911 3877.398926 59.875381 2077.583984 60.045181 5152.521484 63.77375 2149.904297 67.293137 1891.130005 68.050148 6738.611816 70.062576 2933.964355 70.06591 31942.332031 84.081444 7590.026855 86.06041 2134.803711 87.055931 18840.542969 88.03978 3906.946045 92.502998 2056.068848 92.550163 3762.339355 104.070511 3139.692383 105.018806 2348.904541 110.060417 21624.296875 112.076134 19789.931641 114.055206 191678.796875 116.070808 50979.292969 123.388397 2986.006104 127.076843 2773.280273 127.086647 113578.351562 127.131493 3483.482666 128.070709 50916.074219 129.1026 5687.534668 130.086349 11823.938477 132.056198 4175.277344 132.065582 46367.523438 132.080414 14073.708984 136.167984 2903.124268 144.081009 3066.540771 145.097092 3466.598389 146.059784 9990.557617 155.081238 3783.154053 155.105286 3498.816895 155.117752 62809.207031 156.065384 331150.9375 156.10173 127584.726562 156.115005 4643.580566 160.060318 438219.8125 173.061447 7540.450684 173.091995 1216999.75 173.136032 15869.845703 174.076508 28665.111328 174.09079 5697.626953 178.058472 3345.904053 188.07077 25527.283203 201.123428 20559.488281 202.070633 13935.720703 202.087891 4062.462646 202.107132 50659.632812 212.214386 2354.029053 219.066055 3165.631592 219.097443 156138.296875 219.133636 22840.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016343162 PEPMASS=241.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-2-4(7(12)13)10-5(8(14)15)3-6(9)11/h4-5,10H,2-3H2,1H3,(H2,9,11)(H,12,13)(H,14,15) INCHIAUX=NKXIOHDZXSBPDH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343162 SCANS=135 51.058289 6071.326172 54.250702 7405.768066 60.269279 8448.345703 65.453323 6744.65625 70.261276 7614.287109 81.283974 10158.001953 90.050529 8018.061523 92.551483 49479.746094 94.458397 7000.759766 109.037567 23132.894531 110.021667 84435.71875 120.042091 29058.957031 120.989723 34462.355469 126.052544 135605.796875 130.371384 8868.963867 138.016098 583876.8125 138.052338 148888.3125 151.084198 138233.359375 152.068054 1547923.125 154.034729 11931.380859 155.042526 504160.875 155.383286 7862.940918 162.05278 19625.394531 179.078629 113366.945312 182.04213 903376.875 187.167389 7490.041992 195.073822 136488.453125 196.057648 56054.585938 219.026978 8799.118164 224.052826 215434.171875 241.013077 15272.594727 241.028076 34994.839844 241.038391 24005.929688 241.079102 5258040.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343163 PEPMASS=241.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-2-4(7(12)13)10-5(8(14)15)3-6(9)11/h4-5,10H,2-3H2,1H3,(H2,9,11)(H,12,13)(H,14,15) INCHIAUX=NKXIOHDZXSBPDH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343163 SCANS=136 52.528301 2809.618408 60.269421 5306.440918 64.810143 3012.884766 71.214317 3778.386963 76.712921 3462.046143 89.897499 3209.715088 92.552177 23315.814453 106.651123 3927.670898 109.038193 4545.229492 110.021538 22864.546875 112.383041 3514.943604 120.042099 10714.286133 120.989563 13835.668945 126.05265 45045.285156 138.016098 233503.453125 138.052399 35007.023438 141.650757 3390.439209 151.084152 51114.414062 152.0681 670558.25 154.034683 5281.59668 155.042526 151944.84375 170.079559 5547.458984 179.079193 33056.992188 182.025803 7185.543457 182.04216 193280.875 193.094986 4692.29541 195.073776 57288.199219 196.057922 34638.554688 223.104889 10053.484375 224.030106 5782.801758 224.052597 133421.6875 241.01355 5704.865723 241.079132 1939734.5 241.119064 19639.734375 241.129791 10519.375977 241.176437 6233.005859 257.685455 3594.423096 END IONS BEGIN IONS TITLE=CCMSLIB00016343164 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-2-4(7(12)13)9-5(8(14)15)3-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=SREXLRAUMMILBX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343164 SCANS=137 58.065948 45000.28125 59.05006 16110.342773 68.050217 29591.0625 70.065742 7518.477051 70.272148 5576.899414 84.081413 42237.699219 86.060623 10375.310547 87.044243 6867.299316 88.039833 103262.335938 92.548767 7385.302246 92.553902 11074.853516 96.044434 7264.991211 99.00869 9054.431641 105.069893 9078.19043 109.294533 6101.100586 110.060349 97438.953125 114.055206 1126835.0 126.237892 7912.316895 128.070648 1404312.875 128.849899 5779.25293 130.085739 14337.149414 132.036102 5731.683105 132.065475 150787.203125 138.054474 10769.985352 146.081055 59575.714844 156.065353 1953242.25 157.104614 10900.623047 160.060287 1905913.375 174.044434 37419.671875 174.051666 39219.65625 174.075974 7237162.5 174.100906 38354.921875 174.107788 48231.761719 202.071457 33384.039062 213.646118 6489.025391 220.081329 785516.25 220.133392 20831.611328 220.205048 65794.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016343165 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-2-4(7(12)13)9-5(8(14)15)3-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=SREXLRAUMMILBX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343165 SCANS=138 58.066021 190835.03125 59.05006 36144.078125 59.450211 14269.621094 68.050209 99980.875 84.045143 22576.027344 84.081383 173988.0625 86.060539 44355.371094 87.044456 35528.191406 88.039841 392717.65625 92.552589 21809.921875 99.008461 14871.944336 103.655678 13901.595703 104.028976 13599.977539 110.060341 340120.6875 111.963593 14085.143555 114.055206 2617170.75 123.120193 15880.786133 128.070663 4943708.0 128.089569 25510.810547 130.086014 56849.445312 132.065598 216232.96875 138.054779 35869.789062 146.080887 291707.65625 156.065353 6387931.0 156.091629 36051.179688 160.060303 2266006.0 174.017563 32561.085938 174.044174 159856.1875 174.076004 24897200.0 174.107193 159513.46875 174.125702 40794.992188 174.142426 24079.931641 202.070587 66354.992188 220.081314 2367360.75 220.098648 48097.171875 220.127106 17080.701172 220.136307 17710.167969 220.205429 60102.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343166 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-2-5(8(13)14)10-6(9(15)16)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=BUZXXJCYDMJPTH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343166 SCANS=139 53.013988 7251.702148 56.050499 11072.708008 58.066021 68938.492188 74.207413 8880.820312 81.226448 8785.416992 84.03981 22309.035156 84.044983 666342.0 84.048752 7252.832031 84.081627 10634.646484 85.028976 111427.585938 92.548332 18808.947266 92.55394 31788.076172 96.081177 170228.046875 102.055237 96596.296875 103.039421 11644.470703 104.070908 103860.726562 105.069847 8907.983398 110.615143 9937.082031 120.080833 18112.595703 124.066322 16329.84082 124.07576 512665.28125 124.08535 12776.612305 130.049988 69075.265625 131.033844 74205.78125 131.05336 52546.511719 142.086182 1969076.5 143.089325 23493.199219 160.097351 18804.138672 170.050537 52341.0625 170.056702 19729.867188 170.080978 6841473.0 170.11116 53292.085938 171.084503 178964.53125 171.120544 13214.969727 188.056122 42103.988281 188.091583 6551103.5 188.105301 130066.5625 188.127197 44426.800781 216.087509 14807.77832 234.096863 2292603.25 234.136169 18455.892578 234.145279 59502.875 234.220978 28747.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016343167 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-2-5(8(13)14)10-6(9(15)16)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=BUZXXJCYDMJPTH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343167 SCANS=140 58.066071 6778.069824 59.050091 3308.312744 59.746071 1757.964844 68.05043 5221.26709 70.066063 5743.009766 84.044998 2770.554443 84.081322 10653.205078 86.061119 3049.032715 88.040138 9875.410156 88.076477 4451.439453 89.079689 3488.156494 91.055237 2470.992188 92.548248 4807.805176 92.55439 7630.166016 100.076492 6563.644043 102.05545 45820.375 103.058907 16599.455078 105.070396 7200.439453 110.060493 17160.193359 111.06398 3861.21167 111.843102 2485.583496 112.907478 2637.151123 114.055267 88284.601562 114.063263 4691.680664 115.058578 22917.828125 118.065353 3168.536133 118.086517 3322.800293 119.068588 5980.774414 120.08094 14671.620117 127.087189 5852.818359 128.070694 163602.578125 128.090607 7125.764648 129.074051 7040.399902 130.086319 4533.754395 131.090195 4156.660645 132.07077 4126.772461 132.080826 78246.742188 132.090271 4978.116211 133.031891 3240.963623 133.073868 4147.711914 133.084274 168248.3125 142.086227 137563.34375 142.097565 4952.853516 143.089737 8456.388672 144.080917 9299.28125 144.101639 17661.160156 145.084274 20275.806641 145.105591 3894.876465 146.060425 43874.867188 146.081116 88842.0625 146.093033 3727.646973 147.063705 75926.40625 147.084473 43528.597656 156.065414 138193.75 156.101395 5269.925293 156.121246 2987.41748 157.06929 20425.201172 157.105225 17253.898438 160.096573 3994.438721 166.086136 14642.567383 170.080994 62480.917969 170.117752 5982.470215 171.063843 5115.214355 171.084534 28019.246094 171.120712 28780.390625 173.092056 28556.625 174.064026 10469.981445 174.076096 677536.6875 174.094894 104563.71875 174.109558 3503.104736 175.079575 88003.78125 178.122299 4862.662598 184.115448 4372.808594 187.107941 6957.202148 188.071426 69544.929688 188.09169 327462.0 188.110352 52147.492188 188.127075 8170.86377 188.143753 20550.421875 189.073975 272247.90625 189.092117 4219.924805 193.080292 3407.208252 207.128174 11472.75293 216.141693 6808.731445 217.126083 24933.53125 234.096542 104517.039062 234.115112 22999.570312 234.131744 32845.703125 234.150696 48037.691406 234.18457 3020.62793 234.221451 28496.068359 END IONS BEGIN IONS TITLE=CCMSLIB00016343168 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-2-5(8(13)14)10-6(9(15)16)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=BUZXXJCYDMJPTH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343168 SCANS=141 56.41386 2005.338745 58.065971 17964.880859 73.347862 1950.311401 73.54554 1918.284668 74.097023 1917.924072 75.068367 2015.810059 77.854523 2008.495728 84.039886 2702.25415 84.045029 96807.039062 84.04924 1711.56665 84.081223 2718.070557 85.029053 24400.068359 92.549957 3619.60083 92.554749 3490.570068 96.0812 38100.160156 102.055313 25896.679688 103.039383 3920.471191 104.070992 29699.957031 105.07016 12036.807617 120.080971 9824.274414 124.066566 5624.195312 124.07579 128774.828125 130.0495 5617.259277 131.033646 12221.561523 131.053406 3438.498779 142.086227 509184.21875 151.584122 2394.506836 160.09642 4459.753906 166.087296 2454.47876 170.081024 877804.1875 170.111221 6599.175293 171.085495 11733.955078 171.121002 4538.690918 178.122864 11858.138672 188.035431 61477.714844 188.056808 8955.52832 188.091644 1960926.375 188.127182 14453.834961 188.144379 7919.505859 198.076019 8642.088867 216.086533 2911.422363 234.043411 19038.458984 234.09697 453222.5 234.146164 20907.181641 234.18573 6903.0 234.221497 34321.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016343169 PEPMASS=256.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-2-5(8(13)14)10-6(9(15)16)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=BUZXXJCYDMJPTH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343169 SCANS=142 70.065643 3627.001709 80.470581 1718.886841 92.551697 2936.719971 92.980453 2006.370361 95.06086 3518.588135 111.044357 3202.313721 116.070831 11989.158203 121.065178 14562.673828 150.05806 3259.829102 150.102829 2771.752197 152.117737 2609.041504 166.133728 2707.26001 170.043045 2352.020752 196.108429 3099.008301 210.074463 2828.874756 210.124023 8267.933594 210.221436 7777.152832 228.178482 2082.039062 238.068634 33567.375 256.077148 32990.222656 256.13028 10189.887695 256.170044 7019.166504 256.199249 4606.009277 256.226776 106614.015625 256.266479 5122.654785 256.299622 71062.585938 258.725647 2148.660889 END IONS BEGIN IONS TITLE=CCMSLIB00016343170 PEPMASS=256.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-2-5(8(13)14)10-6(9(15)16)3-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=BUZXXJCYDMJPTH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343170 SCANS=143 56.596481 1503.533203 57.272221 1322.807251 57.923801 1787.438721 58.285469 1647.699097 60.205921 1564.721924 70.06591 2871.544678 70.606247 1474.176514 72.08136 1975.881226 72.819504 1723.862549 92.552689 1988.25647 102.918053 1506.871948 108.381973 2290.501953 111.04406 2537.62085 116.070633 6727.970215 121.065178 12701.6875 135.901871 1925.604492 150.102417 2574.810059 170.042282 3975.213379 192.063293 4946.710449 196.10733 2582.354248 200.236511 2124.499268 210.073257 5386.217285 210.124084 7056.85498 210.221771 5566.859375 237.19223 2395.247314 238.068222 38855.371094 256.078583 92027.515625 256.131012 3428.041992 256.170685 5634.411621 256.199524 2550.156738 256.226471 40925.878906 256.263306 6110.424316 256.299469 64149.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016343171 PEPMASS=233.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=LGDYPMBAVODMSA-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343171 SCANS=144 58.066002 4885.67334 59.366058 1766.83667 61.523941 1573.815063 62.521351 1822.352295 68.05043 3117.135254 70.065712 6994.806641 71.019928 1597.450806 71.516342 1713.344238 75.837051 1736.438232 84.081383 1872.417969 86.096901 4183.26416 87.100151 3147.779053 92.552567 3291.973633 98.890793 2138.705322 100.076187 2386.209229 102.055267 6926.354492 110.060188 3931.322266 112.510498 1813.506714 112.815666 1771.090942 113.023453 3858.937256 114.05497 2838.402832 116.070892 6852.442871 127.077606 3521.877197 127.086563 26632.917969 128.070663 91553.710938 129.102646 2269.707764 130.068558 4137.745117 130.08638 9050.871094 142.069138 4078.129395 142.086227 106974.078125 142.097565 4395.087891 146.059586 2609.95459 146.081085 29390.996094 155.117722 25913.03125 156.065613 10943.832031 156.101807 31420.216797 158.063354 20095.582031 170.081009 36667.769531 170.117371 44674.289062 171.113571 3510.805176 173.092072 65851.742188 174.076004 222504.25 174.088409 4859.996094 175.094955 4742.162598 183.112717 2554.527832 186.075058 5528.594238 187.10762 280123.65625 188.072495 14827.549805 188.091797 16171.93457 206.182419 2159.774902 214.070969 7028.90625 215.139175 7641.987793 216.086777 18822.650391 216.122543 31259.005859 219.571472 2304.640137 233.090439 1988.378418 233.112869 63992.8125 233.149643 11285.392578 233.175171 5403.325195 233.211288 3580.224365 245.525314 2020.080444 END IONS BEGIN IONS TITLE=CCMSLIB00016343172 PEPMASS=233.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=LGDYPMBAVODMSA-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343172 SCANS=145 52.31345 1776.856567 54.736641 1658.304321 58.066299 9841.303711 68.047417 2278.231934 68.050697 5821.951172 70.065887 11764.443359 73.245682 1992.613159 84.081902 5121.405762 87.05648 2101.661621 92.551727 4039.108643 100.076363 3726.095459 102.05513 4715.706055 110.060562 8355.888672 110.096947 2695.434082 113.023743 4271.621582 114.055702 8292.530273 116.070763 14586.205078 117.737587 2259.722168 118.065887 2670.946289 124.086906 2496.162842 127.086594 52544.53125 127.095093 3783.181152 128.060547 2936.119141 128.062653 1750.897827 128.070679 172495.515625 128.080276 5228.343262 130.086349 17398.03125 142.074036 2292.063477 142.076706 1969.567383 142.086212 203841.921875 142.12291 4341.296875 146.060822 2894.491943 146.081116 56379.871094 155.117752 37215.003906 156.065353 19147.027344 156.101868 45410.136719 164.991974 4886.911621 165.013092 21448.738281 170.081055 51435.1875 170.095703 2834.203613 170.117371 80096.867188 170.131775 3474.977295 173.069794 2656.532715 173.091965 148589.609375 174.064117 5221.661133 174.075989 416272.9375 183.112549 3192.654541 187.107605 519939.875 187.141983 4304.643066 188.07074 10667.126953 188.091599 27970.384766 215.138565 20044.357422 216.086975 5278.899902 216.122696 46713.996094 233.11261 125056.234375 233.146652 13669.054688 233.20993 4999.759277 END IONS BEGIN IONS TITLE=CCMSLIB00016343173 PEPMASS=233.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=LGDYPMBAVODMSA-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343173 SCANS=146 58.066051 13231.828125 68.050209 10924.912109 70.065887 8285.033203 84.081551 6225.389648 86.097031 8089.00293 87.100212 2370.194336 91.38121 2088.42749 92.551308 5794.299316 97.091728 2018.908325 100.076103 8120.444336 102.055321 7056.858887 110.060463 16920.376953 113.023453 11941.380859 114.055107 8830.027344 116.07093 10145.606445 120.065552 5350.542969 127.078468 2387.532715 127.086678 71462.992188 128.070679 287674.46875 129.102478 2797.117188 130.069168 5411.254883 130.086395 14052.779297 130.10614 2267.339844 138.054962 2703.407471 142.086243 350272.6875 143.072845 2284.01709 146.060562 2684.487061 146.081177 93706.78125 146.092789 3741.494873 155.080734 2471.123047 155.117859 23020.892578 156.065475 22516.796875 156.101852 31545.880859 158.063599 21901.759766 159.113663 2319.913086 170.065933 2980.530518 170.069336 1981.452515 170.081024 100797.625 170.09581 4370.73877 170.117279 46094.695312 171.101318 5464.894043 173.09198 151421.828125 174.076004 748187.125 175.0952 2553.349121 177.112564 2381.416992 183.112442 4328.817871 186.075363 10588.30957 187.073029 6738.874023 187.107635 833493.4375 188.071732 9378.408203 188.09166 40129.433594 201.121979 2958.727539 204.069717 4176.403809 214.070251 33770.046875 215.137436 10872.09082 216.086365 20758.142578 216.122864 30781.378906 233.113007 176571.453125 233.147217 10849.027344 233.175507 11292.568359 233.194534 4223.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016343174 PEPMASS=233.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=LGDYPMBAVODMSA-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343174 SCANS=147 55.018978 34922.109375 58.065922 44559.675781 68.050598 47580.015625 84.039886 77632.65625 84.044998 2258824.25 84.081467 117188.421875 85.028893 343875.5625 85.052711 33036.734375 92.55172 127178.335938 96.081161 284207.6875 102.055321 464357.40625 104.070862 85509.054688 112.039864 49203.242188 113.588257 41928.828125 124.075813 1479291.0 130.049911 12482102.0 130.069778 62233.070312 130.401886 35406.785156 141.102112 826659.4375 142.086212 4263638.5 143.060791 38555.714844 170.024612 50643.277344 170.050735 314672.59375 170.057281 186274.234375 170.081024 45122164.0 170.105179 255174.0625 170.111969 340900.625 170.119064 144369.953125 170.146072 71517.710938 174.013351 34893.699219 187.107574 12131447.0 188.091736 349425.75 198.075745 685910.625 216.08638 951920.75 233.112961 7836016.5 233.150558 125081.15625 251.996109 36741.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016343175 PEPMASS=255.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=LGDYPMBAVODMSA-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343175 SCANS=148 57.425999 7318.645996 63.77306 6966.895996 64.582176 6350.637207 64.920799 5296.03125 72.711617 5815.141602 90.334808 6268.052246 92.549629 14235.654297 92.554321 8588.655273 106.026611 8804.517578 124.03701 292475.34375 126.05246 14282.197266 151.047714 306228.625 152.031769 503241.96875 152.041473 6917.780762 154.04747 8785.345703 163.710861 6621.027344 165.099701 190856.734375 165.110001 4582.541992 167.26445 6949.323242 168.050598 26729.785156 169.058228 647730.375 191.078934 40759.105469 192.045349 15376.475586 192.062927 335169.65625 193.09494 58824.21875 209.089325 179058.9375 210.073334 94582.695312 219.052292 10909.771484 219.073761 318279.0 220.057953 47331.597656 237.084259 868501.25 238.068314 1387593.125 255.039551 26815.283203 255.094803 3819949.5 255.136414 20055.265625 255.150391 25392.654297 279.095551 7915.63916 END IONS BEGIN IONS TITLE=CCMSLIB00016343176 PEPMASS=255.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-2-5(8(13)14)11-6(9(15)16)3-4-7(10)12/h5-6,11H,2-4H2,1H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=LGDYPMBAVODMSA-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343176 SCANS=149 53.557362 1554.888672 54.609341 1566.918701 65.232048 1932.127563 81.034126 65300.808594 81.038918 3025.099121 91.108276 1765.549927 92.548721 4088.4104 92.554787 4207.771973 120.041832 2140.045654 126.05246 6608.903809 133.031418 1897.668579 146.184631 2109.35376 152.031723 13174.90332 152.068329 7246.880371 156.547821 2020.834106 166.083878 2857.22168 169.058258 88173.304688 174.749573 2362.361084 179.106262 2289.688965 187.107727 2344.779297 195.07402 2770.516113 196.058456 16494.302734 214.070343 4098.969727 214.252457 6174.163574 237.185822 3203.698242 255.094803 322124.125 255.135712 7953.521973 255.152328 3366.290527 255.193085 10226.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016343177 PEPMASS=162.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-2-4(6(10)11)7-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) INCHIAUX=PZPNLEVBOHAOJE-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343177 SCANS=150 54.52998 7875.940918 63.962589 8840.359375 70.06588 1391262.125 71.074043 9411.655273 77.938683 8443.168945 88.070839 13361.150391 88.076263 367088.1875 88.080406 6260.576172 89.391876 8393.191406 92.552696 17958.728516 116.035217 12040.195312 116.044037 19373.953125 116.05352 68944.976562 116.070831 10273374.0 116.087753 70137.984375 116.092529 25697.552734 117.663719 10039.549805 124.99852 10856.217773 144.102097 12542.49707 162.075974 396603.03125 162.08992 11736.915039 END IONS BEGIN IONS TITLE=CCMSLIB00016343178 PEPMASS=184.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-2-4(6(10)11)7-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) INCHIAUX=PZPNLEVBOHAOJE-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343178 SCANS=151 52.193371 1521.956543 58.065849 2465.597412 69.070633 8337.235352 70.065918 35029.671875 81.034073 9250.063477 92.55191 4883.388672 98.076691 1935.452148 113.964447 3399.918945 116.070801 70392.71875 116.079041 3925.509277 131.97374 2458.039551 138.052795 2290.715332 138.102432 14982.949219 138.127579 40179.296875 145.169891 5319.696289 184.058167 47792.203125 184.070404 1275.643066 184.074951 1641.3573 184.099152 3483.722168 184.107056 5868.631836 184.112808 2532.158447 184.133102 422098.625 184.168243 5621.376953 184.205887 39451.976562 185.951721 1745.062866 199.037537 1802.384399 END IONS BEGIN IONS TITLE=CCMSLIB00016343179 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-4-7(10(15)16)12-5-8(14)13-9(6(2)3)11(17)18/h6-7,9,12H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=YMWRHUSXAVYKNI-NETXQHHPSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343179 SCANS=152 50.762619 98945.664062 51.699478 96888.53125 55.39975 89348.507812 57.012852 93465.328125 70.062767 78066.054688 70.065903 5970521.5 72.081512 4108159.0 80.550751 114657.476562 88.076286 4622635.0 92.552856 459799.25 98.060867 196238.484375 112.112419 748531.8125 116.070847 16663981.0 118.086456 9673452.0 158.117508 416708.9375 169.133423 27673284.0 197.128006 613641.8125 215.095398 498160.34375 215.138885 69815000.0 215.171783 308238.09375 215.181946 488853.03125 261.114319 223082.796875 261.144012 11716015.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343180 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-4-7(10(15)16)12-5-8(14)13-9(6(2)3)11(17)18/h6-7,9,12H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=YMWRHUSXAVYKNI-NETXQHHPSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343180 SCANS=153 51.58791 3189.656738 53.034458 4536.576172 53.653801 3798.968506 54.76931 3248.86499 56.05032 100052.226562 56.052921 6256.951172 58.06596 5145.576172 72.081528 108060.382812 73.505333 3868.254395 81.457939 4183.575684 84.08139 9743.173828 88.076263 637614.625 92.553413 8655.269531 98.097061 29708.351562 116.054153 10465.924805 116.070839 1756689.25 116.107407 18345.914062 118.065002 5375.307129 118.080109 4505.584473 118.086441 201992.921875 130.086548 6151.677246 132.080338 32570.894531 144.080719 520825.28125 144.092422 9317.256836 144.100021 10604.910156 151.78447 4855.388672 155.117767 706421.4375 158.224884 4572.47168 170.117172 8498.789062 183.11293 25616.863281 185.177628 4766.706543 198.150238 5144.010254 201.084991 10451.330078 201.12323 1668375.625 214.752075 4744.699707 215.117859 11763.989258 215.138763 241861.375 261.101166 13477.927734 261.144287 803338.0625 261.177124 26475.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016343181 PEPMASS=283.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-4-7(10(15)16)12-5-8(14)13-9(6(2)3)11(17)18/h6-7,9,12H,4-5H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=YMWRHUSXAVYKNI-NETXQHHPSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343181 SCANS=154 59.348129 42731.054688 66.550232 44737.140625 70.780281 62501.710938 72.927353 48039.914062 92.548828 71905.25 92.553917 113231.851562 138.052261 1109241.875 140.059219 38176.730469 140.067993 1470082.75 141.439987 48813.304688 151.781311 51567.757812 184.024033 157128.84375 184.057922 23709998.0 184.092178 175614.21875 184.983459 58861.902344 186.978287 45696.730469 196.081512 90885.53125 197.0896 3918676.5 237.120758 147944.796875 245.931244 55940.480469 283.043793 75974.242188 283.126068 33798356.0 283.189911 198485.625 293.201477 55955.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016343182 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15N3O4/c1-2-7(9(14)15)13-8(10(16)17)3-6-4-11-5-12-6/h4-5,7-8,13H,2-3H2,1H3,(H,11,12)(H,14,15)(H,16,17) INCHIAUX=JWULUAWDSHMILC-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343182 SCANS=155 58.066029 114389.414062 58.068321 17624.921875 59.142719 15138.324219 60.527439 18264.904297 68.050171 20232.113281 68.719833 18607.738281 70.065933 55446.023438 74.047867 22478.869141 82.053703 70050.695312 83.060997 678284.5625 92.550797 40692.558594 95.06086 3279871.5 96.158791 25160.392578 96.499969 18230.697266 96.589287 16341.71875 99.243088 19828.117188 109.063881 100153.539062 110.071449 105309.671875 111.055573 365411.53125 116.07019 22372.107422 123.055077 24425.480469 135.09169 47078.332031 139.050323 26632.417969 150.102524 497911.125 152.092636 86187.046875 152.098129 92288.117188 152.118149 16026149.0 152.14389 109742.109375 152.150574 35531.777344 154.938461 18595.914062 155.069031 34199.546875 156.076584 87251.09375 160.060638 23891.849609 180.95372 18587.597656 194.777679 20994.966797 196.107971 10865809.0 196.145111 80324.570312 198.124359 47674.5 213.009506 22990.691406 224.101715 20891.212891 237.892639 19013.566406 242.11322 7459857.0 242.164047 52897.046875 242.284241 32605.441406 259.068878 19040.755859 263.349121 20461.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016343183 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15N3O4/c1-2-7(9(14)15)13-8(10(16)17)3-6-4-11-5-12-6/h4-5,7-8,13H,2-3H2,1H3,(H,11,12)(H,14,15)(H,16,17) INCHIAUX=JWULUAWDSHMILC-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343183 SCANS=156 58.06599 89397.234375 60.52737 18690.984375 65.644501 10938.823242 68.050278 14466.825195 70.062424 12128.37207 70.065948 47508.75 74.967827 12229.006836 81.046127 19373.431641 82.053413 59494.789062 83.060989 543780.3125 83.065933 26566.117188 92.549927 25529.691406 95.060822 2742891.5 108.080528 22454.867188 109.063759 56984.945312 110.071533 83920.726562 111.055511 307391.46875 116.070587 17151.695312 117.90683 13663.299805 123.091667 21104.005859 135.091507 42474.792969 138.052399 21949.035156 139.056931 22137.482422 150.102463 459553.21875 152.092331 95538.40625 152.098373 64860.664062 152.118088 14394561.0 152.143692 94202.578125 152.150711 35125.488281 155.068451 45751.425781 156.076233 84979.328125 180.113953 14967.786133 196.070404 68379.820312 196.078293 45536.550781 196.10788 9873159.0 196.144958 65518.472656 196.155869 27229.578125 198.12352 36555.132812 224.108383 247634.3125 225.091461 33403.210938 242.11319 6933478.5 242.283554 17928.603516 242.524109 14048.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016343184 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15N3O4/c1-2-7(9(14)15)13-8(10(16)17)3-6-4-11-5-12-6/h4-5,7-8,13H,2-3H2,1H3,(H,11,12)(H,14,15)(H,16,17) INCHIAUX=JWULUAWDSHMILC-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343184 SCANS=157 54.259701 3144.055664 58.065941 22497.441406 60.27327 3778.654541 60.527641 4673.583008 68.050247 7068.367676 70.065826 12270.394531 75.943207 3479.908691 77.343742 3658.375244 81.843033 4089.628418 82.053749 18107.625 83.056198 7724.214355 83.060997 122751.257812 85.444252 3802.565674 90.799248 3998.002197 92.552162 8941.776367 95.056053 11094.876953 95.060837 702852.6875 109.064034 19624.880859 110.071426 25576.830078 111.055557 81489.375 116.071007 3765.63501 131.160553 5121.474609 133.07637 4332.827637 135.091934 12955.90625 136.112015 4036.962891 139.049789 7725.043945 150.102509 114552.242188 152.092667 23131.125 152.09848 21910.570312 152.118134 3684485.25 152.144104 21135.910156 155.068939 14329.694336 156.076614 14013.556641 196.070816 17690.773438 196.079483 14218.65918 196.094162 49478.339844 196.107941 2620047.75 196.145325 13366.169922 196.155609 6654.850586 196.205963 4645.389648 198.123871 10769.628906 217.624786 4146.178223 242.062973 10666.421875 242.113205 1905930.75 242.210098 9453.81543 242.247269 8590.991211 242.283218 46024.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016343185 PEPMASS=204.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C8H13NO3S/c1-2-5(7(10)11)9-6-3-4-13-8(6)12/h5-6,9H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=WCBAUXTURSQBEC-GDVGLLTNSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343185 SCANS=158 56.05032 2251175.0 58.063389 460012.90625 58.06599 4812629.0 60.29076 254890.234375 62.342289 295029.96875 70.065903 482135.53125 73.011307 3639332.0 84.081444 1990987.375 87.026649 2415031.0 92.548447 292914.4375 92.553719 656400.75 95.780487 275118.1875 96.08123 976363.6875 97.501953 309371.125 99.027458 271698.9375 100.022171 702469.25 101.005943 637627.125 104.070938 1830678.875 113.042213 6268233.5 128.809982 279399.90625 130.048325 1606404.125 130.068527 231333968.0 130.084396 1334182.375 130.088211 1338778.5 140.05365 297469.59375 142.086151 5313341.0 154.009598 269641.5 158.021164 476452.46875 158.036163 1783889.875 158.063309 271570432.0 158.084244 1378442.0 158.090393 1557443.25 158.114517 460400.8125 165.300385 281615.375 176.042252 642982.8125 176.073822 102508376.0 179.326126 261887.546875 204.068771 21345880.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343186 PEPMASS=204.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C8H13NO3S/c1-2-5(7(10)11)9-6-3-4-13-8(6)12/h5-6,9H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=WCBAUXTURSQBEC-GDVGLLTNSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343186 SCANS=159 53.43903 61444.417969 55.0186 66377.796875 56.050339 593726.5625 58.06599 1061260.75 60.654572 66731.335938 70.065819 120178.546875 73.011467 683388.375 74.121048 78288.960938 76.160583 70854.046875 81.776878 68218.046875 84.08136 523536.40625 87.026848 526667.4375 96.081169 355572.03125 100.022034 182992.21875 101.005989 128313.835938 104.070717 609678.8125 113.042297 1541611.125 117.067963 86688.085938 125.92173 88768.734375 130.048599 439939.4375 130.068573 61910056.0 130.084793 403903.90625 130.088226 345419.5 142.086121 1196474.875 148.078461 106640.59375 158.028946 193912.765625 158.036362 549523.5 158.063385 80455984.0 158.084427 290534.3125 158.090759 529261.875 176.073898 28477682.0 204.068893 6384337.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343187 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-6(3)8(10(14)15)11-7(5-2)9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t6-,7?,8-/m0/s1 INCHIAUX=ADGQCEOZJXXMEX-PPSBICQBSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343187 SCANS=160 53.956661 10088.850586 55.055271 11834.764648 58.06596 225328.328125 64.016228 13075.336914 69.070633 96165.1875 70.06604 23460.644531 78.502853 10452.628906 84.081329 19863.029297 85.089233 31415.890625 86.097008 209782.53125 91.857788 11457.524414 92.551514 42503.769531 101.827438 12593.951172 104.070862 160977.765625 105.620903 13475.039062 116.071037 20274.703125 126.127777 3858346.75 144.138123 308670.125 150.022217 16016.610352 172.076248 19437.470703 172.093674 43773.417969 172.102417 123786.554688 172.108551 117745.359375 172.133026 16128174.0 172.157776 58234.742188 172.164062 115484.65625 172.172699 36849.015625 172.190826 11545.456055 172.197617 14825.801758 218.138474 2107000.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343188 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-6(3)8(10(14)15)11-7(5-2)9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t6-,7?,8-/m0/s1 INCHIAUX=ADGQCEOZJXXMEX-PPSBICQBSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343188 SCANS=161 51.64082 2429.74585 56.050541 4136.339355 57.07082 2390.802002 58.063129 4020.469971 58.06599 82930.03125 58.068192 1317.269531 69.059097 2711.515869 69.070587 38120.703125 70.066078 11141.878906 72.081581 3486.51123 73.065468 4493.26123 74.060921 2844.890381 84.045174 5261.058105 84.08136 5818.07666 85.089256 13086.768555 86.091728 4318.726562 86.097023 84374.960938 86.101143 1821.591431 92.549232 6239.203125 98.096687 6603.168457 102.055634 10343.620117 104.053391 17535.203125 104.071007 55972.132812 109.10202 3178.951416 112.112343 3272.003418 116.071007 12656.666016 118.086807 3112.652832 120.065727 4475.650879 126.109093 8059.916504 126.112892 9374.575195 126.127831 1442431.625 126.146942 7814.450195 129.102814 3278.019287 130.049896 24117.125 130.068375 3855.616455 130.084946 3500.581055 131.053345 21060.40625 133.031723 33785.398438 144.084259 6769.188477 144.138184 115375.960938 150.05838 22975.884766 154.122467 4099.394531 160.075531 5240.308105 171.041245 4530.642578 172.077393 13386.039062 172.082291 11870.075195 172.093689 12071.821289 172.102463 44559.410156 172.108688 38109.035156 172.133087 5696139.5 172.157806 22807.664062 172.164215 37453.035156 172.172623 14595.386719 173.092667 3176.959229 175.107803 4503.542969 177.070068 3134.451416 200.163666 2989.351074 201.131195 4563.456055 218.083023 4201.431152 218.121567 46956.820312 218.138611 994710.6875 218.154709 38435.6875 218.193619 6267.437988 218.210388 2784.422607 228.998077 2894.799316 239.772675 2874.233887 END IONS BEGIN IONS TITLE=CCMSLIB00016343189 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-6(3)8(10(14)15)11-7(5-2)9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t6-,7?,8-/m0/s1 INCHIAUX=ADGQCEOZJXXMEX-PPSBICQBSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343189 SCANS=162 58.063099 3212.533447 58.065979 44156.8125 67.055313 2605.324951 69.070633 22916.058594 70.06601 7869.188477 76.421242 2048.588867 83.339706 1893.484985 84.081413 2244.30835 85.089233 7486.512695 85.398857 1958.490479 86.097023 38917.664062 89.922501 2254.255127 104.053383 6254.537109 104.07093 28091.535156 104.71936 2200.131348 114.842216 2395.20459 116.070778 10925.592773 126.127823 667036.4375 126.147163 3533.028076 130.086014 2293.547119 132.279617 2638.79834 133.031723 7897.016602 144.138229 52790.15625 150.058228 3927.596436 156.101059 3429.448486 159.013992 2374.76123 159.120575 2516.293213 167.475586 2622.368652 172.093826 7421.972656 172.102325 21538.154297 172.108459 17051.097656 172.133072 2817073.25 172.157654 13688.953125 172.164047 19667.748047 172.172699 6497.978516 175.119659 3370.449463 177.024475 14484.882812 208.012833 6538.981445 216.971603 2523.596191 218.121536 15168.09082 218.138657 251338.65625 218.173096 6726.091309 218.192352 4994.833008 218.211349 3787.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016343190 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)CC)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-6(3)8(10(14)15)11-7(5-2)9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t6-,7?,8-/m0/s1 INCHIAUX=ADGQCEOZJXXMEX-PPSBICQBSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343190 SCANS=163 54.370461 1752.431885 55.055248 3520.551758 57.664829 2370.43335 58.065922 5008.963379 62.299492 2394.241211 64.297821 2350.67627 66.517319 2438.430664 66.994476 2028.543091 70.065826 64911.707031 71.073914 11214.428711 72.081627 25015.095703 73.011719 6112.562012 73.084999 4162.196289 82.065826 3316.39209 82.559189 2727.86499 83.409401 2640.86377 84.081291 4283.558105 86.06041 2249.378906 86.096992 2909.462158 87.026962 10008.929688 87.081207 3316.166504 89.042709 2601.809326 92.548347 2845.33374 92.553299 4075.020508 95.085922 2929.926514 96.142807 2829.384033 98.09697 11387.783203 100.02198 34967.578125 101.005997 5973.619629 112.112381 241417.90625 113.042229 10629.735352 115.058144 19889.361328 116.070686 10716.813477 118.086304 4114.331543 119.052643 30658.269531 124.486359 2157.536377 130.068649 25346.742188 130.122528 11531.546875 131.040314 3729.702148 133.031509 6007.647461 138.091064 9749.546875 144.060516 9417.288086 144.06546 7426.304688 144.084106 1368011.0 144.098633 6918.845215 144.102554 22065.849609 144.107239 7123.561523 145.133347 2991.016846 150.057816 4429.745117 154.122879 11553.234375 155.021103 2371.740479 156.101822 33358.90625 157.104614 2824.555176 158.063461 39036.824219 158.117462 362768.28125 162.075745 5047.382324 164.472488 2757.804199 170.117279 9769.175781 172.022705 4112.959473 172.039032 8011.595215 172.048248 20483.261719 172.078964 3072089.5 172.102631 14530.80957 172.109543 19469.810547 172.13298 836242.625 177.115311 2825.338379 186.058289 10686.02832 187.14389 3514.476562 190.089554 247503.234375 190.107147 6910.45752 201.040054 3088.920166 218.084396 467403.84375 218.119965 15935.871094 218.138672 116229.3125 218.155365 5150.384766 218.174423 5104.133301 218.192947 5680.38916 218.211075 3012.929443 END IONS BEGIN IONS TITLE=CCMSLIB00016343191 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-8(10(15)16)12-6-4-3-5-7(11)9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=SLVMDMYSCXPMIC-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343191 SCANS=164 56.050369 14158.421875 58.06599 22020.232422 59.013939 2744.979492 59.05027 7673.052246 60.045341 8299.876953 68.050201 15874.691406 70.065918 68885.671875 72.081284 3379.219482 76.34024 2921.057861 84.081398 23970.34375 84.085968 3206.941162 86.060707 4033.546143 86.291771 2630.661621 87.055901 29735.576172 88.076317 39835.042969 92.552193 13915.108398 100.076157 28437.322266 102.055382 480203.0 110.060417 51561.449219 110.096817 14601.038086 112.076248 27591.732422 113.023582 3451.63623 114.05526 462052.65625 115.054916 4821.048828 116.071068 10543.901367 116.107109 3499.456543 117.057564 5267.506348 118.065392 52724.253906 118.073479 5766.168457 118.086304 17953.769531 120.415131 2832.827393 127.076599 4909.327637 127.086693 181403.59375 128.063553 3704.045898 128.070679 152443.09375 128.080551 5822.590332 128.107239 11284.251953 130.065735 9711.189453 130.08638 108177.929688 132.060303 9482.795898 132.080841 1537912.125 132.096725 6792.924805 132.101486 10230.460938 138.055023 7117.976562 139.123398 4901.194824 142.065125 12758.583984 142.086227 158095.765625 142.097534 6427.254395 142.122803 4479.826172 143.072739 4921.336914 144.044052 5392.062012 144.08078 185717.484375 144.1017 54995.167969 144.112915 2141.170654 145.097488 3751.828369 146.06015 767842.875 146.080963 680836.1875 146.104935 4554.026367 155.080978 4254.72998 155.105072 4285.345215 155.117828 68566.523438 156.065414 432162.8125 156.101791 215246.359375 160.075806 10179.930664 165.013306 37385.671875 169.132996 4082.26709 170.060379 38972.996094 170.081085 362474.5625 170.117477 377476.65625 173.061218 11023.394531 173.092056 1691429.125 173.115952 6721.277832 173.123138 13278.827148 174.076019 1304521.625 183.112595 52148.644531 187.107727 720431.625 187.122696 53969.160156 187.143646 15458.262695 188.024887 5362.647949 188.035355 13235.322266 188.042664 9351.393555 188.070541 2041159.5 188.087601 51283.484375 188.097672 12672.72168 188.106094 12810.288086 201.122818 15268.71582 202.085785 4013.824707 215.138931 40518.117188 216.088974 40410.019531 216.122849 227865.046875 231.130295 3735.539307 233.112457 379704.375 233.12912 241829.953125 233.149841 77945.570312 233.210068 3733.015381 END IONS BEGIN IONS TITLE=CCMSLIB00016343192 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-8(10(15)16)12-6-4-3-5-7(11)9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=SLVMDMYSCXPMIC-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343192 SCANS=165 61.448662 1892.411011 63.073761 1955.054199 70.062691 8710.875 70.066887 55405.96875 71.05117 1907.273926 82.730614 1980.647827 87.788872 2122.859863 88.076973 4391.79541 92.550919 3595.828125 97.198936 1861.532104 102.050247 2572.199219 102.055313 10143.167969 110.096878 13201.916992 112.112663 9881.777344 113.115936 12228.930664 116.070976 9831.371094 118.066299 2314.416504 126.128418 4372.239746 127.131493 10925.883789 128.070831 4261.098145 128.107025 11772.512695 130.086288 129858.867188 132.080902 4353.552246 137.108353 2448.512451 138.11972 4307.186035 139.084854 2305.880615 139.123489 7605.465332 142.086899 9240.977539 146.06044 2893.957275 146.081757 2939.6521 149.40596 1880.487671 155.105225 3437.702637 155.117783 78196.835938 155.130081 4358.137695 156.088593 4964.846191 156.091278 3548.082275 156.101868 226081.171875 158.117569 5476.630371 159.067429 2350.597168 159.105225 1947.660034 159.107758 2619.76001 159.120819 22222.388672 163.114319 2702.841309 167.350693 1903.569458 170.080368 1943.481445 170.086197 2502.768555 170.117416 426175.78125 172.13237 5247.193359 173.136688 19847.261719 174.076263 12264.662109 174.08934 2222.853027 183.112778 56948.46875 186.148849 12916.114258 187.109192 13550.871094 187.125137 4379.963867 187.152603 117803.53125 188.07077 16455.583984 190.105896 2221.323486 194.125961 3527.452881 201.123367 20089.707031 215.138916 48537.277344 216.122849 263439.8125 216.142395 5096.195801 233.128082 3289.624023 233.148834 91929.875 235.619186 2241.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016343193 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-8(10(15)16)12-6-4-3-5-7(11)9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=SLVMDMYSCXPMIC-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343193 SCANS=166 57.63205 8300.78418 58.066021 42842.652344 58.276981 8946.268555 68.050728 8056.363281 70.242996 7358.085938 70.372261 6789.644043 83.162003 10675.305664 84.039841 15569.076172 84.044998 477611.65625 84.048767 10721.827148 84.081429 138438.796875 84.569443 8267.460938 85.029007 78522.492188 92.549301 18562.398438 96.081291 83796.289062 102.055344 125184.210938 104.07106 39404.4375 110.871567 8216.861328 124.075813 409077.03125 126.127693 9520.969727 130.030182 13299.773438 130.049942 3308598.0 130.086166 60058.65625 141.10202 191848.328125 142.086243 1305525.5 169.133575 21287.605469 170.018234 9404.651367 170.023926 8064.319336 170.050674 69870.320312 170.057297 32575.027344 170.081055 9564619.0 170.105194 57665.628906 170.117859 132343.90625 170.1297 9782.637695 185.804901 9051.22168 187.07283 23233.726562 187.107635 3619429.5 187.143219 55290.261719 188.091644 190500.34375 198.076004 231405.328125 216.086472 209131.53125 216.119995 45666.84375 222.59137 10389.28418 233.113007 2228831.75 233.146393 146603.421875 233.203476 11624.59668 250.169891 9090.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016343194 PEPMASS=255.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-8(10(15)16)12-6-4-3-5-7(11)9(13)14/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=SLVMDMYSCXPMIC-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343194 SCANS=167 60.3913 1706.898193 63.782188 2933.149658 81.033707 2492.763184 83.114601 2285.053467 92.551613 11438.492188 102.256012 2197.439453 103.109283 1937.526489 123.493248 2654.557617 126.043877 2589.520996 126.052597 40880.617188 130.086227 2275.927979 150.052567 9417.277344 151.084122 14494.790039 151.60936 2320.94751 152.068146 55277.335938 164.474243 2283.089355 165.135681 2909.769775 169.094543 190571.75 188.013245 2540.876953 192.023468 4718.439453 192.099289 76256.09375 209.1259 34624.453125 213.985123 4282.284668 214.005936 117609.234375 214.100311 3426.598633 237.120514 147061.234375 238.10434 50527.339844 255.005997 2642.9021 255.075195 9807.760742 255.088196 6337.621582 255.131058 1450660.875 255.187302 21929.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016343195 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-7(9(13)14)12-8(10(15)16)5-3-4-6-11/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=LUOPEBLOIUOSPV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343195 SCANS=168 56.050369 14158.421875 58.06599 22020.232422 59.013939 2744.979492 59.05027 7673.052246 60.045341 8299.876953 68.050201 15874.691406 70.065918 68885.671875 72.081284 3379.219482 76.34024 2921.057861 84.081398 23970.34375 84.085968 3206.941162 86.060707 4033.546143 86.291771 2630.661621 87.055901 29735.576172 88.076317 39835.042969 92.552193 13915.108398 100.076157 28437.322266 102.055382 480203.0 110.060417 51561.449219 110.096817 14601.038086 112.076248 27591.732422 113.023582 3451.63623 114.05526 462052.65625 115.054916 4821.048828 116.071068 10543.901367 116.107109 3499.456543 117.057564 5267.506348 118.065392 52724.253906 118.073479 5766.168457 118.086304 17953.769531 120.415131 2832.827393 127.076599 4909.327637 127.086693 181403.59375 128.063553 3704.045898 128.070679 152443.09375 128.080551 5822.590332 128.107239 11284.251953 130.065735 9711.189453 130.08638 108177.929688 132.060303 9482.795898 132.080841 1537912.125 132.096725 6792.924805 132.101486 10230.460938 138.055023 7117.976562 139.123398 4901.194824 142.065125 12758.583984 142.086227 158095.765625 142.097534 6427.254395 142.122803 4479.826172 143.072739 4921.336914 144.044052 5392.062012 144.08078 185717.484375 144.1017 54995.167969 144.112915 2141.170654 145.097488 3751.828369 146.06015 767842.875 146.080963 680836.1875 146.104935 4554.026367 155.080978 4254.72998 155.105072 4285.345215 155.117828 68566.523438 156.065414 432162.8125 156.101791 215246.359375 160.075806 10179.930664 165.013306 37385.671875 169.132996 4082.26709 170.060379 38972.996094 170.081085 362474.5625 170.117477 377476.65625 173.061218 11023.394531 173.092056 1691429.125 173.115952 6721.277832 173.123138 13278.827148 174.076019 1304521.625 183.112595 52148.644531 187.107727 720431.625 187.122696 53969.160156 187.143646 15458.262695 188.024887 5362.647949 188.035355 13235.322266 188.042664 9351.393555 188.070541 2041159.5 188.087601 51283.484375 188.097672 12672.72168 188.106094 12810.288086 201.122818 15268.71582 202.085785 4013.824707 215.138931 40518.117188 216.088974 40410.019531 216.122849 227865.046875 231.130295 3735.539307 233.112457 379704.375 233.12912 241829.953125 233.149841 77945.570312 233.210068 3733.015381 END IONS BEGIN IONS TITLE=CCMSLIB00016343196 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-7(9(13)14)12-8(10(15)16)5-3-4-6-11/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=LUOPEBLOIUOSPV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343196 SCANS=169 61.448662 1892.411011 63.073761 1955.054199 70.062691 8710.875 70.066887 55405.96875 71.05117 1907.273926 82.730614 1980.647827 87.788872 2122.859863 88.076973 4391.79541 92.550919 3595.828125 97.198936 1861.532104 102.050247 2572.199219 102.055313 10143.167969 110.096878 13201.916992 112.112663 9881.777344 113.115936 12228.930664 116.070976 9831.371094 118.066299 2314.416504 126.128418 4372.239746 127.131493 10925.883789 128.070831 4261.098145 128.107025 11772.512695 130.086288 129858.867188 132.080902 4353.552246 137.108353 2448.512451 138.11972 4307.186035 139.084854 2305.880615 139.123489 7605.465332 142.086899 9240.977539 146.06044 2893.957275 146.081757 2939.6521 149.40596 1880.487671 155.105225 3437.702637 155.117783 78196.835938 155.130081 4358.137695 156.088593 4964.846191 156.091278 3548.082275 156.101868 226081.171875 158.117569 5476.630371 159.067429 2350.597168 159.105225 1947.660034 159.107758 2619.76001 159.120819 22222.388672 163.114319 2702.841309 167.350693 1903.569458 170.080368 1943.481445 170.086197 2502.768555 170.117416 426175.78125 172.13237 5247.193359 173.136688 19847.261719 174.076263 12264.662109 174.08934 2222.853027 183.112778 56948.46875 186.148849 12916.114258 187.109192 13550.871094 187.125137 4379.963867 187.152603 117803.53125 188.07077 16455.583984 190.105896 2221.323486 194.125961 3527.452881 201.123367 20089.707031 215.138916 48537.277344 216.122849 263439.8125 216.142395 5096.195801 233.128082 3289.624023 233.148834 91929.875 235.619186 2241.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016343197 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-7(9(13)14)12-8(10(15)16)5-3-4-6-11/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=LUOPEBLOIUOSPV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343197 SCANS=170 57.63205 8300.78418 58.066021 42842.652344 58.276981 8946.268555 68.050728 8056.363281 70.242996 7358.085938 70.372261 6789.644043 83.162003 10675.305664 84.039841 15569.076172 84.044998 477611.65625 84.048767 10721.827148 84.081429 138438.796875 84.569443 8267.460938 85.029007 78522.492188 92.549301 18562.398438 96.081291 83796.289062 102.055344 125184.210938 104.07106 39404.4375 110.871567 8216.861328 124.075813 409077.03125 126.127693 9520.969727 130.030182 13299.773438 130.049942 3308598.0 130.086166 60058.65625 141.10202 191848.328125 142.086243 1305525.5 169.133575 21287.605469 170.018234 9404.651367 170.023926 8064.319336 170.050674 69870.320312 170.057297 32575.027344 170.081055 9564619.0 170.105194 57665.628906 170.117859 132343.90625 170.1297 9782.637695 185.804901 9051.22168 187.07283 23233.726562 187.107635 3619429.5 187.143219 55290.261719 188.091644 190500.34375 198.076004 231405.328125 216.086472 209131.53125 216.119995 45666.84375 222.59137 10389.28418 233.113007 2228831.75 233.146393 146603.421875 233.203476 11624.59668 250.169891 9090.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016343198 PEPMASS=255.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-2-7(9(13)14)12-8(10(15)16)5-3-4-6-11/h7-8,12H,2-6,11H2,1H3,(H,13,14)(H,15,16) INCHIAUX=LUOPEBLOIUOSPV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343198 SCANS=171 60.3913 1706.898193 63.782188 2933.149658 81.033707 2492.763184 83.114601 2285.053467 92.551613 11438.492188 102.256012 2197.439453 103.109283 1937.526489 123.493248 2654.557617 126.043877 2589.520996 126.052597 40880.617188 130.086227 2275.927979 150.052567 9417.277344 151.084122 14494.790039 151.60936 2320.94751 152.068146 55277.335938 164.474243 2283.089355 165.135681 2909.769775 169.094543 190571.75 188.013245 2540.876953 192.023468 4718.439453 192.099289 76256.09375 209.1259 34624.453125 213.985123 4282.284668 214.005936 117609.234375 214.100311 3426.598633 237.120514 147061.234375 238.10434 50527.339844 255.005997 2642.9021 255.075195 9807.760742 255.088196 6337.621582 255.131058 1450660.875 255.187302 21929.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016343199 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCSC)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-3-6(8(11)12)10-7(9(13)14)4-5-15-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1 INCHIAUX=WCRZXAGHFNXGAB-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343199 SCANS=172 52.227341 319309.53125 54.034801 813103.5 54.86187 381402.09375 55.019089 359294.53125 56.050308 2918683.5 56.05233 316564.15625 58.063061 434444.40625 58.06601 10988731.0 60.4627 313692.1875 61.01144 1541266.0 70.065964 1256327.625 73.011383 8176463.0 73.015228 606163.375 73.065491 3122262.75 84.044884 554071.625 84.081299 2806635.0 87.026787 4298334.5 88.039787 2649573.0 89.042526 17049106.0 90.037743 5490558.5 92.549911 1063314.0 96.081268 2367447.75 100.02195 4470272.0 101.00592 860573.0625 104.070992 7074313.5 113.042183 7104804.5 114.055229 24120696.0 116.029152 486871.875 116.070793 9438106.0 117.03727 1866355.5 120.080849 1398518.875 120.850723 359934.75 123.979431 451440.90625 128.070496 608673.6875 130.04863 1282628.5 130.068573 177154992.0 130.085754 6704417.0 131.040237 666150.875 132.047699 473252.46875 133.031494 1858142.125 140.052444 2526171.75 142.086166 16458929.0 148.042831 646634.875 148.078964 749238.875 156.101898 1658898.5 158.063385 36891520.0 162.094681 1112825.375 172.078964 54385616.0 173.063034 18747838.0 176.042389 2272997.5 176.073898 293252960.0 176.099518 1197418.125 176.105789 1838527.875 186.058289 10486884.0 190.013184 554287.5625 190.033401 604249.875 190.043793 1004223.9375 190.053955 3350334.75 190.061249 3276057.0 190.089523 436566784.0 190.118301 1890678.625 190.125275 2994654.75 190.135529 933475.3125 190.15657 638612.9375 198.075958 438312.6875 204.068832 4683664.5 218.084259 2593795.25 236.094879 135528864.0 236.162949 1219192.75 249.125885 401948.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016343200 PEPMASS=258.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCSC)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-3-6(8(11)12)10-7(9(13)14)4-5-15-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1 INCHIAUX=WCRZXAGHFNXGAB-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343200 SCANS=173 57.07077 1963.062744 58.06583 2226.908691 67.621964 1983.258423 72.081429 4744.194336 72.916168 1843.586914 85.943588 2069.684814 86.096809 9562.388672 89.521004 2072.81665 90.033684 1755.509521 90.037773 20239.322266 92.550163 2443.476807 93.871063 2416.129883 95.060783 3601.737549 95.078018 4043.35791 100.112244 3236.064453 102.055367 4086.618896 105.493523 2256.827637 118.03241 18481.488281 118.086487 4012.936035 128.070694 20617.630859 147.076736 10533.916016 150.102554 7732.939453 151.106323 2202.445801 152.118149 8401.621094 154.125671 2087.496338 156.101959 49606.703125 164.068634 3841.966064 172.039963 22822.681641 180.05899 4252.563965 185.201584 3106.892334 196.108429 2826.476074 197.110977 2524.914307 198.055618 8789.804688 198.075195 8272.594727 198.112564 6363.057129 202.093063 1339.493774 202.107147 56646.046875 202.121826 2250.522705 205.122528 2448.296875 210.123245 9397.685547 211.12793 2536.309082 212.129318 24297.265625 212.237 24211.433594 217.123474 2367.45752 217.156998 4964.813477 219.117966 2664.766357 223.132965 3411.72583 223.16954 2225.125 226.050201 6555.864258 226.179428 10370.089844 230.193344 10197.569336 240.079651 10521.162109 240.195847 2382.557373 241.180008 2467.227295 258.076752 772107.5 258.13324 33201.394531 258.182007 14711.277344 258.206818 20887.224609 258.242615 40036.8125 258.280243 9392.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016343201 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c1-2-6(8(12)13)11-7(9(14)15)4-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) INCHIAUX=YRVLNNHZWGLSNZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343201 SCANS=174 51.972408 11184.981445 53.02319 10482.157227 55.055359 12148.891602 56.970089 10939.708984 58.06599 36698.941406 62.512661 13551.798828 62.982521 30466.591797 70.065903 2787352.5 71.525337 14810.686523 72.081337 15953.93457 86.993477 22216.128906 92.549294 28798.693359 92.554237 18216.646484 104.071007 52320.410156 110.09671 123845.984375 112.112999 14043.927734 116.054176 37074.050781 116.057533 38350.046875 116.070831 7480066.0 116.087914 53415.917969 123.939987 13906.185547 124.587807 13737.348633 125.597816 14452.988281 125.839958 15008.082031 128.107071 199249.5 143.916168 14302.566406 152.377182 19139.892578 155.091812 31146.908203 155.117783 5886682.5 155.143494 32716.851562 156.075195 61781.445312 156.080719 54365.933594 156.101837 9858262.0 156.123093 57525.234375 156.128265 79269.546875 159.050385 492666.625 168.98056 13594.960938 173.126465 110582.65625 175.119019 20306.820312 177.061005 293328.875 178.059052 45655.996094 183.112091 27446.039062 188.07048 29891.431641 188.955536 14656.022461 201.123276 1740443.0 202.056091 48346.445312 202.107224 4099447.75 219.082947 1180927.5 219.133636 2756376.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343202 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c1-2-7(9(14)15)11-5-3-4-6(10)8(12)13/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) INCHIAUX=NMBVNKTZSXVEBK-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343202 SCANS=175 51.972408 11184.981445 53.02319 10482.157227 55.055359 12148.891602 56.970089 10939.708984 58.06599 36698.941406 62.512661 13551.798828 62.982521 30466.591797 70.065903 2787352.5 71.525337 14810.686523 72.081337 15953.93457 86.993477 22216.128906 92.549294 28798.693359 92.554237 18216.646484 104.071007 52320.410156 110.09671 123845.984375 112.112999 14043.927734 116.054176 37074.050781 116.057533 38350.046875 116.070831 7480066.0 116.087914 53415.917969 123.939987 13906.185547 124.587807 13737.348633 125.597816 14452.988281 125.839958 15008.082031 128.107071 199249.5 143.916168 14302.566406 152.377182 19139.892578 155.091812 31146.908203 155.117783 5886682.5 155.143494 32716.851562 156.075195 61781.445312 156.080719 54365.933594 156.101837 9858262.0 156.123093 57525.234375 156.128265 79269.546875 159.050385 492666.625 168.98056 13594.960938 173.126465 110582.65625 175.119019 20306.820312 177.061005 293328.875 178.059052 45655.996094 183.112091 27446.039062 188.07048 29891.431641 188.955536 14656.022461 201.123276 1740443.0 202.056091 48346.445312 202.107224 4099447.75 219.082947 1180927.5 219.133636 2756376.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343203 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-10(12(15)16)14-11(13(17)18)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NMBOOWBATKOJEV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343203 SCANS=176 51.16573 1839.071289 51.528839 4271.375 51.55344 2361.439453 51.807598 1781.483276 58.06604 17115.634766 59.049969 2922.851318 68.0504 5562.774902 75.027153 3917.75293 81.070419 3974.571289 91.055168 6448.310547 92.549721 4045.527588 96.0812 36021.460938 98.096939 6682.471191 103.054626 13409.203125 104.053497 6087.476074 104.070686 4277.23877 105.070229 17262.90625 107.049347 8518.624023 114.055229 172837.5 114.067009 3108.742676 114.091408 4133.661133 116.070641 4669.290527 117.070213 8136.202637 118.065613 4184.299805 119.073143 27252.734375 120.080948 63728.660156 121.031601 4266.70752 121.065033 12996.244141 131.016373 9342.428711 131.04921 25712.818359 132.065552 40233.8125 142.086227 371113.65625 143.085403 6187.853027 149.014542 5259.223145 149.026672 147091.953125 149.059906 9150.320312 160.060379 353227.5 160.083603 6909.373047 160.111969 766582.75 160.139099 4353.312012 173.394165 2443.181396 178.122437 34180.125 184.306122 2333.125488 188.075821 5205.518066 188.091629 82595.992188 206.06813 4614.749023 206.087524 241460.515625 206.117371 1767004.625 206.157425 13227.833984 206.169006 4523.5625 252.03334 3535.873535 252.089783 192136.984375 252.122482 252036.484375 252.162003 4215.797852 252.194809 3560.428955 END IONS BEGIN IONS TITLE=CCMSLIB00016343204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-10(12(15)16)14-11(13(17)18)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NMBOOWBATKOJEV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343204 SCANS=177 51.52866 50293.9375 57.89555 15889.408203 58.06599 268358.3125 59.65773 14955.944336 65.469429 16246.291992 66.229462 16262.234375 84.880943 17674.552734 86.840431 16566.28125 91.049942 17053.294922 91.05513 59055.027344 91.47065 14918.09668 91.509613 16252.335938 92.552757 69309.492188 103.054497 195587.28125 104.070869 54788.34375 105.070099 120525.734375 107.049294 175293.8125 118.065247 102603.976562 119.073174 300268.34375 120.080963 994589.6875 120.088081 20073.003906 121.064819 49950.386719 130.590576 18698.689453 131.049118 447012.21875 132.080154 24603.667969 143.085632 68725.90625 149.05957 107121.570312 159.701508 20753.238281 160.060486 22451.693359 160.084213 88411.046875 160.090836 45240.480469 160.111954 11003374.0 160.139343 68035.632812 178.122543 453436.0625 184.001328 190633.671875 206.065567 57137.96875 206.077011 182554.09375 206.086243 131431.3125 206.117401 23612716.0 206.149811 112050.28125 206.158005 150123.3125 206.169022 52915.859375 251.57576 19374.146484 252.122711 3777351.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-10(12(15)16)14-11(13(17)18)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NMBOOWBATKOJEV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343205 SCANS=178 51.528622 12221.952148 54.771679 3833.423828 57.542381 3665.276855 58.063438 5186.188477 58.06599 66389.195312 62.470032 4242.808105 75.993271 3649.387451 91.055183 14569.445312 100.328239 4152.066406 103.05452 47707.714844 104.070824 18789.285156 105.070229 42667.765625 107.049454 34009.945312 114.055496 5910.971191 116.07074 9461.499023 116.262009 5008.306152 117.07061 5416.948242 118.065163 23280.769531 119.073151 77727.054688 120.080963 250982.921875 120.087753 2771.541504 121.06488 16819.054688 124.768967 3959.52002 131.049179 107523.054688 131.073196 5415.495117 143.085388 18623.269531 149.059418 31212.779297 160.060867 7786.633301 160.111969 2619102.75 160.139282 18741.988281 160.146912 6630.937988 178.122589 114777.710938 188.106522 5910.035645 206.042938 6094.695312 206.065063 10681.618164 206.077332 31674.222656 206.085144 32011.830078 206.117432 5665328.0 206.149628 34919.535156 206.157974 46887.632812 215.617126 4299.324219 239.02066 4501.57959 252.122757 890421.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-10(12(15)16)14-11(13(17)18)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NMBOOWBATKOJEV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343206 SCANS=179 59.86657 6952.161621 60.16177 5684.351562 61.330349 6196.393555 64.596451 6479.929199 68.525742 15795.640625 90.492767 6413.559082 92.550369 30336.808594 101.489441 6857.592773 124.037079 9038.900391 126.052673 68413.546875 127.420036 7575.325684 160.03421 19281.742188 184.10965 29152.066406 188.06842 121032.976562 228.099243 333418.8125 228.122467 10103.514648 274.042297 27134.796875 274.104614 3990955.5 274.152496 19842.384766 274.166656 25184.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016343207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-2-10(12(15)16)14-11(13(17)18)8-9-6-4-3-5-7-9/h3-7,10-11,14H,2,8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NMBOOWBATKOJEV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343207 SCANS=180 50.74712 1635.77356 50.845089 1538.309814 54.57851 1617.757202 61.57571 2286.937256 62.479099 1580.456177 70.277153 1925.187378 92.551521 3495.081543 92.723007 1848.571655 94.534927 1824.231079 105.069931 2798.681641 111.044037 2689.595215 124.037033 8646.047852 126.052544 2015.997559 126.127876 3053.422607 127.130783 4259.935547 138.052704 3692.270996 143.014633 2066.406738 154.121536 2334.958984 164.896896 2216.022705 169.269913 2005.860352 170.116928 2999.104248 171.009918 2435.907471 171.120636 3578.0625 182.042145 6542.19043 184.076111 2473.477539 188.034805 20537.09375 188.069061 2159.818359 201.804062 2105.223877 210.073654 66941.484375 212.006516 2159.835449 219.19957 2183.640625 228.021622 14753.043945 228.09906 6462.343262 239.127472 2713.325195 274.071747 86686.671875 274.104736 88410.359375 274.251221 21021.320312 274.275146 14300.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016343208 PEPMASS=202.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H15NO4/c1-2-6(8(11)12)10-5-3-4-7(10)9(13)14/h6-7H,2-5H2,1H3,(H,11,12)(H,13,14) INCHIAUX=YKAUBSGWNUYGRN-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343208 SCANS=181 52.43045 51127.558594 55.75547 39857.261719 65.358871 43626.347656 69.057869 39891.3125 70.065842 639530.9375 71.04995 42130.863281 74.000526 47497.625 76.79451 41921.273438 78.875603 44076.265625 79.333794 44136.847656 92.549393 56530.140625 92.554047 92128.78125 96.081528 111915.257812 103.341187 47288.925781 110.09671 841530.0 110.526314 52384.277344 117.495491 44863.070312 128.10704 1771940.375 128.116409 103325.625 156.052811 71175.65625 156.067383 153373.171875 156.07518 471779.75 156.080612 325004.9375 156.101822 67735112.0 156.123047 475944.8125 156.128235 502923.625 156.135818 177276.203125 156.143127 80253.132812 156.157608 99713.492188 202.107162 16471319.0 202.146286 137026.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343209 PEPMASS=202.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H15NO4/c1-2-6(8(11)12)10-5-3-4-7(10)9(13)14/h6-7H,2-5H2,1H3,(H,11,12)(H,13,14) INCHIAUX=YKAUBSGWNUYGRN-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343209 SCANS=182 69.364906 117461.335938 70.065849 1829980.25 70.069153 188828.46875 71.049744 161552.5625 73.429466 111690.5 75.097313 111035.007812 92.550713 171322.09375 96.081779 363285.5 110.089157 117280.070312 110.091248 78193.671875 110.096657 3120337.0 110.103706 94427.867188 128.070999 129257.46875 128.107086 9082785.0 156.052292 266542.21875 156.067551 575812.9375 156.075119 1844332.5 156.080627 971020.75 156.101852 245650480.0 156.123047 1685794.25 156.128372 1745275.625 156.136154 585447.6875 156.143463 296986.75 156.159409 266531.28125 163.853012 139402.34375 166.552689 115112.226562 184.921387 121380.734375 202.107193 66306608.0 202.146194 445584.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343210 PEPMASS=224.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H15NO4/c1-2-6(8(11)12)10-5-3-4-7(10)9(13)14/h6-7H,2-5H2,1H3,(H,11,12)(H,13,14) INCHIAUX=YKAUBSGWNUYGRN-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343210 SCANS=183 61.024479 1626.831665 61.147171 1658.105347 89.041687 2054.444336 92.550011 4236.89502 101.408699 1805.53894 105.070068 6265.974609 107.049583 3978.033936 113.963989 29398.732422 118.086342 2354.956787 121.065147 3264.282715 131.508163 1753.39917 131.974091 19113.691406 134.093842 2265.411621 138.052704 13838.238281 141.958786 16993.623047 148.040436 1971.939697 155.974655 4609.628418 156.076675 2012.271606 159.969009 36487.214844 165.054291 5003.993652 166.134659 2175.671875 177.95639 3624.774902 177.980286 2397.370605 178.083618 58914.332031 178.122101 7241.07959 178.134323 4655.847168 179.878708 1826.821655 182.984756 5096.868652 200.971848 5392.754883 207.119507 2198.096924 208.884781 1977.643188 224.089127 264021.09375 224.127441 15821.12793 224.214859 3738.154297 224.237061 10111.665039 END IONS BEGIN IONS TITLE=CCMSLIB00016343211 PEPMASS=224.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H15NO4/c1-2-6(8(11)12)10-5-3-4-7(10)9(13)14/h6-7H,2-5H2,1H3,(H,11,12)(H,13,14) INCHIAUX=YKAUBSGWNUYGRN-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343211 SCANS=184 55.832088 4987.947266 56.021858 6343.961914 57.647209 5282.547363 61.841419 5349.397461 72.937859 6896.800293 92.550217 21955.419922 97.040993 4719.020508 105.070107 9354.898438 113.964058 57488.558594 114.94886 5693.25 121.0644 9345.101562 131.97435 40896.6875 134.094254 37117.496094 136.036682 29192.027344 138.052475 250764.890625 138.063263 12264.371094 138.33017 5646.250977 141.95874 52539.25 155.974335 6941.706543 157.966873 5868.906738 159.96904 106827.476562 162.089142 11323.777344 178.083694 932499.8125 178.118134 5926.202148 200.972244 7578.721191 207.90744 6110.027344 224.089066 3844316.5 224.133972 28574.566406 224.237595 16530.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016343212 PEPMASS=192.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-2-4(6(10)11)8-5(3-9)7(12)13/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=CDWGSRJSQDDGGH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343212 SCANS=185 50.449329 2016.672485 53.50676 1999.033936 58.065842 4133.402832 60.045238 17853.091797 63.496929 1767.514648 64.617752 1836.862671 68.05024 3347.435303 70.02961 2157.16748 72.081528 63620.796875 82.065781 7472.237793 84.081467 4510.282715 88.039886 220898.71875 88.047836 3400.268311 89.042587 2875.601074 91.054733 17065.433594 92.548813 2600.523682 92.553757 3938.407959 98.060364 5384.890625 100.024834 3644.562744 100.076134 371444.4375 100.083008 4771.341797 105.003738 4177.355957 105.070183 5731.272949 110.00882 2346.538818 110.060364 2729.072754 116.07074 9282.006836 118.035019 2964.907959 118.068481 3036.970703 118.086487 51656.976562 128.009933 2867.642822 128.019318 58300.566406 128.070663 95777.171875 128.080521 3532.45166 133.031738 16306.219727 133.065125 4593.601562 134.097031 11667.71875 145.084244 2197.836426 146.029816 21692.365234 146.049988 6361.793457 146.057266 16292.360352 146.062027 18860.427734 146.081131 2703381.25 146.100113 20706.636719 146.105392 15964.697266 146.112045 6842.143555 146.118759 3305.143555 146.132599 2993.946533 151.035507 3688.675293 156.064926 3323.92041 164.106445 12359.014648 174.076035 66011.351562 174.108765 2773.016357 192.086624 238974.0 192.103088 13492.550781 192.120071 9848.724609 192.138565 7901.867188 192.174957 19564.251953 198.209137 2157.954102 211.620361 2146.564209 END IONS BEGIN IONS TITLE=CCMSLIB00016343213 PEPMASS=214.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-2-4(6(10)11)8-5(3-9)7(12)13/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=CDWGSRJSQDDGGH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343213 SCANS=186 57.070679 4109.696777 70.065857 11716.402344 81.034103 9688.896484 81.318764 1719.507812 92.550171 2275.818848 111.04409 5137.135254 116.070831 30004.992188 118.08667 1831.829834 128.031448 5900.671387 133.087891 2025.39624 141.000183 2900.841797 156.065674 2522.863037 168.063019 22115.970703 168.075867 3272.705566 168.174545 15738.129883 177.736282 1945.713501 184.057617 6094.768555 196.057861 8564.922852 214.068375 371895.75 214.103394 5171.001465 214.162811 2499.783447 214.179779 126810.6875 214.216156 14959.123047 214.25267 88220.757812 214.270981 2565.816895 END IONS BEGIN IONS TITLE=CCMSLIB00016343214 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-3-5(7(11)12)9-6(4(2)10)8(13)14/h4-6,9-10H,3H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=GFGIQYIBPOMVGI-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343214 SCANS=187 56.050369 240991.59375 57.058811 22742.8125 58.066101 49658.777344 59.05014 25174.433594 59.56868 21024.285156 62.116428 24465.058594 70.065933 62554.667969 70.644043 23626.408203 72.969757 24382.53125 74.024391 116357.359375 74.060783 280177.5 75.877007 29335.96875 81.070648 34029.628906 87.044792 145666.46875 92.548958 37101.535156 92.554047 60566.960938 96.075821 18681.695312 96.081238 563830.5 98.060593 158278.6875 98.096802 247737.5625 99.044281 22329.886719 102.055351 2278440.75 114.055351 46270.730469 114.091621 5883331.0 114.107986 47622.996094 116.070831 1901604.375 124.075569 100894.335938 126.054878 64456.867188 131.45932 22498.662109 132.101532 172452.96875 142.086227 2577023.75 144.065643 56855.578125 144.101974 49690.804688 150.661484 25306.966797 160.069 145417.5 160.075256 123535.179688 160.09671 22315896.0 160.11879 111764.65625 160.124573 146807.0 160.131851 42489.308594 170.081039 404676.65625 188.091629 2088279.0 206.102142 4004195.0 206.189148 46200.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016343215 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-3-5(7(11)12)9-6(4(2)10)8(13)14/h4-6,9-10H,3H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=GFGIQYIBPOMVGI-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343215 SCANS=188 55.055111 66393.476562 56.050331 736059.125 56.585312 46105.695312 58.066078 175592.234375 59.050129 129884.070312 62.748409 51886.167969 69.034103 61253.390625 70.065491 74503.546875 73.816628 53945.1875 74.024467 282888.125 74.060707 682817.8125 79.054688 77756.375 82.065918 54406.527344 84.044952 70767.710938 85.170319 53591.910156 86.060516 62533.894531 86.096832 127621.34375 87.04454 162414.0 92.547836 51357.226562 92.552834 137556.453125 94.06601 68164.960938 96.081268 1903785.125 98.060303 303970.4375 98.09697 557207.4375 102.055367 6310590.5 114.055847 104106.164062 114.091614 27060568.0 114.104271 94699.234375 114.108307 223351.390625 116.070824 5442300.5 121.62162 62216.125 124.075951 177256.5 132.101715 404938.6875 142.074265 78901.40625 142.086182 5155729.0 142.15094 57092.839844 144.065262 191315.796875 160.037903 81515.125 160.061005 191575.375 160.068863 430119.5 160.07518 346171.125 160.096695 68466600.0 160.118774 385437.09375 160.124344 496859.8125 160.148407 95438.875 160.291214 57134.816406 170.080948 1851518.25 186.409485 62984.367188 188.091568 3826276.25 206.102142 8769197.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343216 PEPMASS=228.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-3-5(7(11)12)9-6(4(2)10)8(13)14/h4-6,9-10H,3H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=GFGIQYIBPOMVGI-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343216 SCANS=189 56.191021 7277.524414 57.020729 7892.636719 60.7267 6287.259277 92.551727 21291.195312 106.521187 7172.702148 122.093872 7305.725586 124.036453 10931.635742 125.760933 6815.668457 126.052658 10856.311523 138.052124 44212.664062 142.047638 72301.539062 150.368912 8722.042969 166.083801 56892.539062 182.078598 265715.84375 182.094345 14825.181641 182.18988 13551.416016 184.057953 585084.0625 210.053238 15936.300781 210.073456 345348.84375 228.024277 10571.538086 228.083939 4644875.5 228.13118 30971.628906 228.195969 34168.847656 228.268494 77237.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) INCHIAUX=JRVLFNOXEUVYBZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343217 SCANS=190 55.596889 2164.848145 56.4048 2566.709961 56.597141 1976.625366 58.065861 2828.411621 66.125381 2434.933594 73.052559 2559.256104 76.022629 2596.521729 82.342003 2793.403809 90.977173 6283.46875 91.054893 2669.531982 92.549797 3526.089111 92.554466 2570.210693 92.828163 2720.32666 95.814232 2927.419434 97.051971 2322.88208 114.055298 36771.921875 115.054771 7901.279297 116.070717 6407.845703 117.057838 3678.046631 117.070236 5054.850586 118.065277 56405.683594 130.065323 24551.992188 132.064972 11455.335938 132.08078 368489.1875 135.676102 2585.220947 142.065002 12412.597656 143.073349 10943.542969 144.044617 4566.392578 144.069092 4775.790527 144.080673 166774.3125 144.092514 4363.087891 146.036362 5106.279785 146.050827 14204.62793 146.059921 950054.5625 158.083786 73585.226562 158.096497 5977.695801 159.091217 3408.667236 160.060379 58852.722656 160.075485 19093.416016 170.059937 57826.21875 172.111572 15223.828125 174.038422 23914.21875 175.042709 23310.242188 182.096893 19939.857422 184.112015 4900.126953 188.035629 18910.085938 188.043442 18036.710938 188.057541 51844.863281 188.07045 2567704.5 188.098923 9307.311523 188.105637 15570.285156 199.122665 31289.105469 206.117233 8204.158203 214.843979 2984.760254 228.10144 53513.1875 232.096863 17119.46875 245.107742 4354.141113 245.128143 315227.65625 249.060791 41564.59375 250.06395 202854.96875 274.106842 78326.726562 289.064026 7916.879883 291.106903 30190.755859 291.134064 181213.90625 291.188141 5183.179688 291.287506 3280.265381 END IONS BEGIN IONS TITLE=CCMSLIB00016343218 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) INCHIAUX=JRVLFNOXEUVYBZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343218 SCANS=191 67.070183 1719.561157 68.216522 2164.010742 71.071777 2027.0625 83.993233 2184.696533 85.076607 3031.135742 86.061119 2296.471436 90.037643 6165.700195 92.552299 4377.364258 98.07737 14789.891602 100.03965 5376.038086 113.088211 6546.827148 115.103821 2927.339355 118.032463 2876.257812 118.065048 7136.077148 124.104492 2502.990234 125.088097 11490.325195 130.065231 2679.668945 132.047577 4500.401367 132.065277 8642.207031 132.08075 61424.039062 142.065598 2260.15625 142.114578 6728.671875 144.080673 21575.978516 146.059998 122584.382812 146.069778 1884.708496 146.099777 9177.009766 150.058136 17235.275391 158.083939 14055.112305 158.095673 3352.855713 160.060501 14928.807617 170.059555 7071.046875 188.070511 298935.875 231.112488 3469.989746 233.039124 3820.820557 245.12796 35827.300781 246.947403 2224.244873 250.027817 13109.423828 251.330215 2200.043945 291.071716 2456.768799 291.132812 24640.699219 291.173859 6514.665527 291.216827 3488.054932 291.28656 6687.53418 END IONS BEGIN IONS TITLE=CCMSLIB00016343219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) INCHIAUX=JRVLFNOXEUVYBZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343219 SCANS=192 54.795792 2162.967285 64.446831 2652.668701 73.641907 2442.160889 92.549103 3378.734375 92.554298 3565.904785 102.593742 2346.157959 114.055237 54568.554688 115.054604 6217.740723 116.071022 6328.614258 117.057549 4993.039062 117.070396 3938.865723 118.065369 71111.601562 118.073311 5556.401367 118.644829 2492.245117 130.065414 24101.662109 132.064911 14829.773438 132.080826 486428.0 142.065277 13548.147461 143.07309 11289.025391 144.04425 9996.371094 144.080765 202579.25 144.092316 6959.853027 146.036499 6414.649414 146.059998 1188739.375 158.083725 78054.734375 160.06041 75837.5 160.075607 18250.845703 170.059952 68383.476562 172.111969 19304.169922 182.096741 15931.475586 186.382858 2562.496094 188.02536 6550.355469 188.035583 23527.685547 188.042664 17861.714844 188.070526 3049473.5 188.098755 14401.047852 188.105972 20171.810547 188.11557 6662.937012 188.12529 4116.375977 199.122879 26673.019531 210.091553 3037.496826 228.101822 60783.386719 245.128342 309496.75 291.133514 222850.8125 291.215363 4272.183105 291.288879 5706.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016343220 PEPMASS=313.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) INCHIAUX=JRVLFNOXEUVYBZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343220 SCANS=193 68.78389 5258.337891 78.277924 7552.80957 82.063347 8015.186523 90.111671 5618.048828 92.549553 11889.68457 92.554443 4870.478516 94.063019 10938.878906 96.00589 23359.617188 120.042107 26137.205078 126.052513 46926.714844 134.018845 167598.390625 138.04248 8521.472656 138.052505 124420.679688 149.265961 4765.997559 162.997696 20244.5 176.619858 5984.920898 177.068604 6527.279297 182.026367 6286.998535 182.042007 702137.1875 182.057587 449799.78125 182.081238 7326.950195 188.071152 6787.297852 200.069229 5878.807617 210.023224 8027.875977 210.052246 543678.8125 210.081436 7182.687988 214.508408 5714.751953 223.120132 46495.238281 227.056091 9311.464844 227.078659 194336.4375 245.047974 14692.584961 251.115448 9713.255859 267.110016 213008.15625 313.03894 24267.111328 313.115234 3143870.5 313.189911 20406.146484 314.200714 5423.206543 END IONS BEGIN IONS TITLE=CCMSLIB00016343221 PEPMASS=313.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-2-11(14(18)19)17-13(15(20)21)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16-17H,2,7H2,1H3,(H,18,19)(H,20,21) INCHIAUX=JRVLFNOXEUVYBZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343221 SCANS=194 54.742821 1770.207031 65.17942 1718.19043 71.04937 2091.621338 84.658371 2172.050293 92.550087 2528.92334 120.041893 2833.851318 120.745438 2210.293701 126.052437 3482.456543 138.052582 8148.860352 157.414566 2152.888184 158.066376 1818.697876 174.964859 2348.267578 177.024384 13757.53418 177.060944 23532.181641 182.04213 44693.324219 182.057755 31701.328125 182.189621 2264.68335 184.821503 2007.994263 195.537796 2280.903564 210.052414 34782.429688 223.120285 2181.850098 227.079224 13084.288086 254.283386 2427.541016 260.533386 2321.785645 267.112061 11552.927734 313.115479 219489.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016343222 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-2-10(12(16)17)14-11(13(18)19)7-8-3-5-9(15)6-4-8/h3-6,10-11,14-15H,2,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=GCGZNCSPFXPPLJ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343222 SCANS=195 53.164551 6077.215332 55.52734 12705.010742 56.242741 4750.55127 57.804131 4547.006836 58.066002 96483.703125 69.238922 4500.347656 72.774719 5158.762695 78.168167 4450.717285 85.660698 4927.543945 91.054893 21249.382812 92.553497 16423.744141 95.049652 29711.369141 103.054382 11117.292969 104.070862 68967.851562 107.049797 21446.494141 116.070671 15808.553711 119.049316 274661.21875 121.064987 77657.296875 123.044182 710455.9375 133.338745 5622.994629 134.060013 32077.361328 135.057129 13190.277344 135.06778 401765.96875 135.078476 12531.119141 136.075623 161168.53125 137.059616 27686.179688 147.043991 521224.375 147.067932 7448.460938 148.076523 6287.041992 159.080765 9973.269531 161.095673 8848.204102 165.05452 1576165.625 176.106873 1773562.5 176.138107 11062.268555 194.117249 72296.75 199.990524 44260.339844 205.084854 7757.868164 222.054596 12355.123047 222.06694 35935.082031 222.076187 28075.830078 222.112274 5254744.0 222.147903 23901.189453 222.15741 35486.417969 268.117584 1105184.25 268.20285 21236.648438 268.230042 7152.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016343223 PEPMASS=290.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-2-10(12(16)17)14-11(13(18)19)7-8-3-5-9(15)6-4-8/h3-6,10-11,14-15H,2,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=GCGZNCSPFXPPLJ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343223 SCANS=196 59.65675 6940.010254 63.72525 9295.230469 66.775948 7081.711914 72.523773 10879.155273 81.097977 8012.461426 92.552094 69025.117188 119.647949 8169.681641 126.052628 193028.203125 131.902191 8401.87793 150.058853 10113.425781 159.042007 20969.076172 166.997604 8580.635742 170.100189 10075.924805 184.896072 8566.412109 187.036728 14324.660156 189.2733 9052.292969 200.104126 35838.261719 204.044159 12588.37793 204.063293 265506.625 244.094131 588104.9375 244.206863 12534.489258 290.032654 53916.183594 290.045563 43016.265625 290.099518 7270405.0 290.15274 32418.337891 290.167206 48685.679688 290.211151 30870.996094 290.284332 30748.896484 END IONS BEGIN IONS TITLE=CCMSLIB00016343224 PEPMASS=204.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-4-6(8(11)12)10-7(5(2)3)9(13)14/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=QCLJOXQMQGSOJF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343224 SCANS=197 53.250889 28496.376953 56.050289 216591.40625 58.06601 550208.5 70.06572 55882.605469 70.249191 27279.416016 72.556953 32983.25 73.011337 390109.1875 77.239731 31057.236328 84.081467 300331.28125 87.026901 296594.125 90.690109 31178.535156 92.554237 68805.117188 96.081352 110528.296875 100.022133 94933.4375 101.00592 51231.976562 104.070747 244431.515625 113.042252 664770.875 116.938316 33587.550781 117.024437 31754.671875 129.931793 30541.179688 130.037247 39805.40625 130.04837 182240.265625 130.068573 26101708.0 130.084885 424422.0 130.088638 170433.484375 130.105972 41137.484375 142.086136 698548.375 144.10257 32823.269531 148.079651 33933.597656 158.036438 222241.53125 158.06337 34633412.0 158.08429 163651.359375 158.090607 225580.328125 158.116882 212400.234375 176.073883 14550129.0 204.068848 4119496.5 204.121078 46639.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016343225 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-4-6(8(11)12)10-7(5(2)3)9(13)14/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=QCLJOXQMQGSOJF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343225 SCANS=198 53.185459 2301.329346 55.055359 9521.342773 55.460781 2372.198975 56.05048 4269.925781 58.06599 28397.234375 62.729488 2145.621582 71.0737 5019.365723 72.081467 35489.039062 84.044823 5412.867676 88.775368 2916.311768 92.552887 7294.483398 95.086082 11555.146484 98.096977 5249.286133 102.055397 6128.202637 105.001793 2779.339111 112.096321 7060.587891 112.112343 992521.4375 130.050293 13818.913086 130.068527 77884.554688 130.078033 1728.429321 130.12265 102038.1875 130.132492 3795.625 144.080475 6466.152344 146.060303 20651.099609 148.060684 6481.804688 158.050629 4591.248047 158.064026 89210.710938 158.074432 3553.91333 158.090134 24900.59375 158.096466 17655.666016 158.117432 3875763.5 158.144608 23426.925781 159.090317 4031.788574 176.073608 39661.421875 188.07019 33600.476562 204.068207 8635.885742 204.122833 277469.15625 204.175171 5545.627441 END IONS BEGIN IONS TITLE=CCMSLIB00016343226 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-4-6(8(11)12)10-7(5(2)3)9(13)14/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=QCLJOXQMQGSOJF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch1_P1_E5.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343226 SCANS=199 54.35675 4143.241699 55.055401 20477.427734 58.06601 59654.890625 59.423111 4390.718262 68.050583 6393.919922 70.066101 7562.580078 71.073708 10586.261719 72.081528 72088.109375 92.550262 9889.110352 95.085983 21746.318359 98.097076 6706.60791 99.599167 4681.140137 100.612808 4479.044922 112.096313 15315.574219 112.112381 2170207.75 130.068451 74197.5 130.122711 208627.0625 158.064835 93255.523438 158.074936 6545.417969 158.090134 55377.1875 158.096436 42800.109375 158.117493 8805525.0 158.144852 52885.328125 158.175079 9561.257812 173.45311 5583.78418 176.073685 52522.449219 204.071014 11513.360352 204.122925 1024298.875 204.175064 11302.498047 END IONS BEGIN IONS TITLE=CCMSLIB00016343227 PEPMASS=298.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO7/c15-9-5-1-3-7(12(18)19)11(9)14-8(13(20)21)4-2-6-10(16)17/h1,3,5,8,14-15H,2,4,6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=PLLJODFETJSGFX-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343227 SCANS=200 52.117378 2213.256592 54.849072 2632.703125 55.018688 8688.529297 62.982052 7775.127441 71.049942 12055.633789 81.98278 2316.039062 92.550323 8834.834961 99.044479 41913.902344 100.810013 2556.302002 116.992447 3047.501221 117.054222 4735.506348 118.496986 2509.804199 119.370178 2251.771729 122.070923 4126.397949 124.712273 2307.560059 136.039261 235973.421875 136.048965 3756.2146 137.059814 2375.025635 145.049332 7815.455566 148.041519 10349.40332 149.046494 6566.160645 153.042145 19211.076172 154.049774 129916.117188 160.079163 3421.411377 162.018219 3097.547852 162.054825 29870.470703 166.089157 6591.066895 172.075653 12973.301758 174.054871 39213.394531 188.070572 139407.703125 188.087509 5572.845215 189.013428 4134.714844 190.016296 12039.199219 190.049225 11244.176758 192.06543 67131.4375 200.070786 7443.20459 216.065353 1049143.0 216.107895 6499.546875 229.005692 21429.751953 230.008957 92316.804688 234.07579 203656.4375 244.06015 23898.316406 252.065735 15825.745117 252.086288 721327.375 262.050385 14688.144531 262.070709 483063.5625 264.103088 3363.616211 280.055115 88418.382812 280.081696 10972.666016 298.066162 11663.442383 298.092377 152059.734375 298.127045 5024.118164 END IONS BEGIN IONS TITLE=CCMSLIB00016343228 PEPMASS=320.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO7/c15-9-5-1-3-7(12(18)19)11(9)14-8(13(20)21)4-2-6-10(16)17/h1,3,5,8,14-15H,2,4,6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=PLLJODFETJSGFX-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343228 SCANS=201 55.96571 1898.609497 60.418812 1902.246338 62.98243 9164.981445 77.390923 2085.530518 92.551949 6755.455078 95.010597 5644.512695 96.018509 2398.299316 139.036285 13319.336914 167.017166 3716.472412 167.031326 86080.226562 167.045044 4838.925781 168.03923 38142.941406 175.023972 7692.09375 176.03157 54971.136719 176.04628 3847.753662 274.040222 4465.477539 274.068512 57505.609375 276.084656 5554.016602 284.026062 5834.538086 302.035675 15987.09082 302.063568 99859.585938 320.073914 458511.78125 343.080078 2316.973877 END IONS BEGIN IONS TITLE=CCMSLIB00016343229 PEPMASS=219.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-5(11)9-10-6(8(14)15)3-2-4-7(12)13/h6,10H,2-4H2,1H3,(H,9,11)(H,12,13)(H,14,15) INCHIAUX=GBKAEKMRAUIVDH-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343229 SCANS=202 51.634369 1542.984985 53.47868 1764.441895 55.018909 2417.880859 61.086201 2057.085449 64.664047 1958.985107 73.774696 1932.889038 88.076363 2350.501465 113.071228 410594.96875 114.055153 3325.876709 117.102707 2722.472656 121.649933 2006.652832 131.081635 15029.179688 132.080719 2822.834961 142.049423 3508.143555 144.081238 3536.542236 155.081406 269690.375 159.04863 8291.598633 159.076355 1330147.25 159.103088 5870.878418 159.111633 3881.455811 163.022888 2330.500977 173.092133 48745.773438 174.09137 4220.608887 177.087006 11351.330078 184.097305 6045.951172 188.070969 3565.734375 201.087036 19875.089844 214.388702 2311.874756 219.171219 7085.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016343230 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(Nc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-9-6-4-8(5-7-9)13-10(12(17)18)2-1-3-11(15)16/h4-7,10,13-14H,1-3H2,(H,15,16)(H,17,18) INCHIAUX=IRZICJRTVVITHV-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343230 SCANS=203 50.142441 723131.5625 51.496979 781658.4375 52.023479 2065991.375 55.019169 4923600.5 71.049767 3961062.5 71.200798 852499.5 72.212708 987098.8125 77.013206 964881.375 91.237167 872904.375 91.727417 837739.875 92.550522 6238797.5 99.044548 16495445.0 101.129517 954206.4375 109.052544 93763576.0 109.060143 1845458.5 110.052696 2283432.0 110.060371 52951484.0 110.066383 1000831.4375 120.044571 50616552.0 121.520203 1047133.25 122.060387 1781979.5 131.048996 3560509.25 134.060333 1780494.25 136.075607 15162850.0 145.049637 11796599.0 146.059998 18522832.0 148.075607 116353464.0 162.054825 1344943.75 162.077408 1098248.125 162.091263 50865764.0 172.0755 4014800.75 174.054947 1232303.75 190.050125 4135606.5 190.086166 625150592.0 200.070404 1133028.0 208.055405 5945690.5 208.096695 894122496.0 208.13765 5056361.5 218.080963 55009332.0 218.1026 998008.125 236.091522 167886416.0 254.10199 328503232.0 272.56543 994661.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343231 PEPMASS=492.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O INCHI=InChI=1S/C16H22N5O11P/c22-9(23)3-1-2-7(16(26)27)20-13-10-14(18-5-17-13)21(6-19-10)15-12(25)11(24)8(32-15)4-31-33(28,29)30/h5-8,11-12,15,24-25H,1-4H2,(H,22,23)(H,26,27)(H,17,18,20)(H2,28,29,30)/t7?,8-,11-,12-,15-/m1/s1 INCHIAUX=MMBFTZVRXJDJKG-WGPHNUAWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:3061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343231 SCANS=204 51.45253 1945.969727 92.550827 4364.650391 97.028809 3333.363525 99.04023 2681.44458 122.001877 2799.519775 216.08783 10143.699219 234.098297 45624.550781 262.094055 15868.107422 280.07135 5182.492676 280.103851 227593.5625 410.054718 2963.49585 492.108429 17583.033203 503.08783 3286.890869 END IONS BEGIN IONS TITLE=CCMSLIB00016343232 PEPMASS=494.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(CCCC(=O)O)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H27N3O8S/c1-22(2)16(21(32)33)25-18(29)15(19(25)34-22)24-17(28)14(11-7-4-3-5-8-11)23-12(20(30)31)9-6-10-13(26)27/h3-5,7-8,12,14-16,19,23H,6,9-10H2,1-2H3,(H,24,28)(H,26,27)(H,30,31)(H,32,33)/t12?,14-,15-,16+,19-/m1/s1 INCHIAUX=MLNOMDWQJXBGAR-VCWKLHOCSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343232 SCANS=205 54.906361 10948.508789 55.543869 5435.516602 64.579399 6488.614258 70.065826 10533.852539 86.357262 5566.273926 91.054649 26507.804688 92.552643 18121.134766 98.060417 41571.054688 106.06517 17932.800781 114.000977 63338.167969 114.037666 12350.566406 115.26062 6770.729004 116.070992 106338.523438 117.070007 11049.519531 118.064697 7721.555664 128.107895 8692.132812 128.178757 6164.383301 131.049088 12247.394531 136.061554 8079.034668 143.085999 6365.394043 144.065308 51894.476562 145.133652 51571.855469 146.059784 15060.665039 158.096786 7590.60791 160.042664 78960.507812 160.112137 29976.685547 162.076004 124340.398438 164.053024 62892.210938 165.066299 25600.580078 174.054504 45258.761719 186.091095 132802.9375 190.03125 9331.728516 192.047684 200262.109375 192.06459 12868.374023 193.061279 11830.274414 204.101852 139612.09375 206.051254 6023.776367 211.071045 28073.080078 214.085922 25915.003906 218.026672 11742.267578 232.096664 215487.15625 242.443588 6859.640137 250.107178 738520.375 259.089813 13591.105469 260.090698 64023.679688 287.082092 7964.332031 305.095642 19140.431641 312.467072 7274.692871 315.100922 8836.969727 333.089172 13588.375 448.15329 189549.453125 494.158447 211751.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343233 PEPMASS=516.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(CCCC(=O)O)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H27N3O8S/c1-22(2)16(21(32)33)25-18(29)15(19(25)34-22)24-17(28)14(11-7-4-3-5-8-11)23-12(20(30)31)9-6-10-13(26)27/h3-5,7-8,12,14-16,19,23H,6,9-10H2,1-2H3,(H,24,28)(H,26,27)(H,30,31)(H,32,33)/t12?,14-,15-,16+,19-/m1/s1 INCHIAUX=MLNOMDWQJXBGAR-VCWKLHOCSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343233 SCANS=206 54.35577 2461.160645 57.34885 14884.760742 59.474659 2599.539062 79.39753 2600.926514 79.422447 2618.761475 92.548363 5770.932617 92.553673 7551.930664 122.681808 2906.448242 134.032135 8715.229492 156.014267 23026.710938 166.047424 127020.882812 182.024521 41244.953125 184.041229 6248.050781 184.057922 187436.078125 184.075073 2989.193359 196.03688 34453.757812 210.088852 18622.326172 211.049026 11469.424805 212.055618 9785.479492 213.06163 3820.002197 214.047287 3565.714111 228.099197 37609.324219 229.006012 7915.230469 250.107834 3811.465088 267.041534 4137.706543 272.08902 64732.855469 277.094513 5139.458008 286.004089 2983.924805 292.289825 3928.392822 311.08316 3256.764404 317.112183 6236.051758 329.108307 13838.294922 357.105591 19055.228516 366.180725 5327.122559 370.083679 5283.972168 372.098602 12519.064453 424.462158 3810.000977 444.155121 13874.798828 510.068481 3902.08667 516.140686 288515.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343234 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CCCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-19-10-7-5-9(6-8-10)14-11(13(17)18)3-2-4-12(15)16/h5-8,11,14H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=SBIUPUSRJQGAKN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343234 SCANS=207 53.469349 20152.320312 55.019192 28776.892578 57.034821 69049.0 59.257469 20491.484375 62.810741 21457.892578 62.9725 25137.212891 69.034576 38270.683594 73.029411 41138.175781 73.285683 23111.009766 75.889954 23518.208984 81.045357 26496.4375 82.04892 20065.117188 85.029449 94092.890625 87.04512 33308.675781 90.740799 21927.519531 92.5532 92015.882812 94.040604 24315.984375 97.028687 34651.597656 99.044594 26071.253906 108.04464 256667.546875 115.039413 152020.1875 119.035652 61013.8125 122.06221 48495.542969 122.071426 1247184.125 122.080421 25908.796875 123.067749 5755349.0 123.075127 763924.4375 123.087837 18782.140625 124.074989 152377.296875 124.086594 113286.992188 125.082497 33372.230469 125.090843 136835.46875 133.049347 174394.234375 136.020523 40567.632812 136.039734 165621.171875 136.061783 33301994.0 136.070587 584732.0 136.077911 286815.8125 136.08316 298263.65625 136.089279 114522.5 136.094772 31011.382812 136.101334 34580.601562 145.049698 52276.652344 146.033325 36604.710938 146.043655 381277.3125 146.054062 33173.871094 147.046906 363178.6875 148.075439 54909.082031 151.096954 66845.140625 152.056076 40334.285156 152.100601 64850.351562 160.074081 34207.816406 162.054443 30433.113281 162.091248 173783.015625 174.782166 23291.207031 176.106812 172093.5 178.070618 25787.5625 186.089706 65920.078125 190.084961 78320.53125 204.101868 1037516.75 222.112396 1960329.0 222.132629 75525.59375 232.097137 267477.375 239.100006 71909.78125 250.1073 801936.625 268.100555 4153557.75 268.159241 99275.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016343235 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CCCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-19-10-7-5-9(6-8-10)14-11(13(17)18)3-2-4-12(15)16/h5-8,11,14H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=SBIUPUSRJQGAKN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343235 SCANS=208 63.905369 37371.628906 65.032913 38145.109375 65.036247 48951.488281 82.494431 49979.476562 92.553978 81039.359375 92.83448 44741.792969 94.508461 42472.027344 99.044113 96025.039062 99.722794 41444.265625 108.044708 759726.8125 109.052872 59311.765625 120.044456 44780.472656 123.067993 15501313.0 123.086357 66092.140625 124.075867 488734.1875 134.059769 69317.585938 145.049744 100690.882812 148.075089 253460.171875 150.090988 53163.289062 160.074936 64751.238281 162.054977 67740.375 162.091141 476354.71875 176.106934 455523.4375 178.085907 55831.957031 186.091171 144557.8125 190.085907 645770.6875 204.101807 3100689.5 205.108459 45431.054688 208.096558 1173037.125 208.116501 70736.023438 222.112244 4875221.5 232.0961 887979.125 250.080292 96414.835938 250.10704 2479017.5 253.573273 51639.675781 268.117615 5720582.5 280.440674 50116.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016343236 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CCCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-19-10-7-5-9(6-8-10)14-11(13(17)18)3-2-4-12(15)16/h5-8,11,14H,2-4H2,1H3,(H,15,16)(H,17,18) INCHIAUX=SBIUPUSRJQGAKN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch4_P7_D1.mzML:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343236 SCANS=209 62.16045 90470.070312 71.049927 144237.484375 75.078369 115169.328125 92.55365 788116.875 99.044617 247645.40625 108.044632 2681709.25 123.049339 421140.84375 123.053627 384376.75 123.068008 66795648.0 123.086472 344682.65625 124.075882 1831761.0 134.060562 297539.65625 145.049927 357013.5625 148.076035 198980.125 150.09166 345949.75 159.06488 160831.390625 160.075623 264387.25 162.055252 155236.125 162.091278 1528364.5 176.070831 139321.890625 176.106781 1930973.5 178.086365 131679.828125 186.091171 904362.75 188.07106 167351.859375 190.086197 468680.0 204.101837 12644918.0 222.112289 21463972.0 232.096634 3735905.0 232.118576 227356.359375 250.107117 10886841.0 250.134155 240301.703125 268.086884 165855.46875 268.117645 26904542.0 276.377808 118010.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016343237 PEPMASS=158.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C8H15NO2/c1-6(8(10)11)9-7-4-2-3-5-7/h6-7,9H,2-5H2,1H3,(H,10,11) INCHIAUX=LDUWTIUXPVCEQF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343237 SCANS=210 51.57552 1657.594604 56.050388 17855.839844 57.070751 3584.541748 58.06599 5439.444336 69.066757 2936.555908 69.070641 89218.734375 69.074509 1513.874634 70.06591 2153.644775 73.011398 7535.30957 78.683144 1496.510986 84.081451 8099.743652 85.065163 1793.423828 90.032066 2912.721436 90.037773 92258.765625 90.042938 2195.134277 90.055496 281624.53125 92.549591 4157.327148 92.554977 3777.3125 94.059013 1941.29187 94.453278 1807.141357 102.091766 21285.884766 112.07605 43016.292969 112.112396 39738.453125 114.187149 1550.439453 115.0578 5588.259277 116.070587 2493.92041 123.116882 3244.964111 124.075958 2931.441406 124.111717 3898.525146 124.848053 1707.349976 130.065033 4124.223145 140.070267 10420.62207 158.082214 9242.355469 158.099747 259680.921875 158.117432 413787.9375 158.153793 181944.1875 158.190033 55177.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016343238 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C8H15NO2/c1-6(8(10)11)9-7-4-2-3-5-7/h6-7,9H,2-5H2,1H3,(H,10,11) INCHIAUX=LDUWTIUXPVCEQF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343238 SCANS=211 56.050499 3855.299561 69.07058 24404.837891 71.04068 3041.98999 82.053467 3551.252197 83.060997 577767.8125 84.081413 5911.333008 86.09697 20916.367188 88.039742 5622.654297 90.756653 2717.564941 90.976723 3024.375 91.054848 4860.757812 92.550652 7059.448242 95.060837 449514.65625 98.096863 272601.15625 103.054558 11697.251953 105.070557 6407.964844 107.049568 10088.962891 112.087196 524119.15625 119.072922 14785.418945 120.080887 3136.143066 121.064911 5493.213867 130.086563 3219.297363 131.049088 23479.289062 134.075638 5126.623535 134.079849 22265.585938 134.096405 1233833.75 135.027435 12937.012695 143.379028 2963.174561 146.862 2545.866699 149.059341 13912.96875 162.090958 8924.609375 178.133789 37759.492188 180.086777 21023.554688 180.10228 290862.90625 180.115814 25265.832031 180.122879 23722.375 180.149368 5569341.0 180.175156 27180.341797 180.182327 38481.035156 180.191818 12779.629883 180.201416 7527.074707 180.219803 5505.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016343239 PEPMASS=243.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N4O2/c12-11(13)14-7-3-6-9(10(16)17)15-8-4-1-2-5-8/h8-9,15H,1-7H2,(H,16,17)(H4,12,13,14) INCHIAUX=ZMGQMZMCWNRWQN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343239 SCANS=212 50.78093 211959.453125 54.197632 208229.125 56.189171 234288.078125 56.219429 216480.984375 60.056511 8341519.0 60.794651 293450.1875 69.067863 305960.625 69.070518 1365283.5 70.065887 16316264.0 72.081551 9192622.0 72.084633 163710.421875 79.071823 257472.421875 86.096977 559848.0625 88.076447 444767.9375 88.262817 276104.375 92.549759 425962.3125 92.55439 439518.40625 97.076424 3044331.25 98.06041 1235588.25 112.087227 18618022.0 113.071198 1703772.625 114.102867 29350432.0 115.086884 2097850.75 116.070862 24822550.0 116.082909 401740.53125 130.097534 20286058.0 130.111908 356200.65625 138.127655 9750155.0 140.081711 987340.3125 140.143295 38325980.0 141.066345 441772.0625 158.078842 661490.875 158.092316 30686350.0 158.105911 629461.3125 165.138397 627231.3125 166.122513 1468878.125 174.110748 490204.8125 175.118866 679852.4375 180.150223 448154.5625 182.165604 407579.90625 183.149612 3041563.75 184.099548 889181.75 184.133163 118199048.0 197.176102 8595753.0 199.191238 2045177.875 201.15802 339952.3125 207.160156 430541.78125 225.170746 13986339.0 226.154572 3435920.5 243.129913 1107808.5 243.141144 867059.1875 243.181351 189924544.0 243.23317 1104882.625 243.247177 462224.4375 252.988968 276855.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016343240 PEPMASS=265.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N4O2/c12-11(13)14-7-3-6-9(10(16)17)15-8-4-1-2-5-8/h8-9,15H,1-7H2,(H,16,17)(H4,12,13,14) INCHIAUX=ZMGQMZMCWNRWQN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343240 SCANS=213 53.499569 35095.453125 56.53421 30094.441406 57.219231 32631.037109 60.333191 37262.714844 66.289841 33667.933594 75.405518 31053.703125 80.260986 33920.9375 83.056183 37129.085938 92.047684 51835.308594 92.549896 113180.554688 135.052704 91003.875 137.068161 62755.933594 138.052582 512030.0625 138.128296 65520.449219 150.063766 142546.359375 152.079315 175907.65625 160.109619 741429.0625 162.063675 7718182.5 163.048187 145377.59375 178.08255 111724.578125 179.090164 104121.265625 180.074203 5598287.0 187.121262 54491.882812 188.104782 90491.164062 194.941833 41402.253906 205.115829 45238.882812 205.130951 3494546.5 206.115051 11646163.0 219.157684 156099.671875 221.173813 68196.460938 223.14119 179448.375 230.126038 59916.476562 247.152679 10462256.0 248.136978 431128.625 265.163269 16523239.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343241 PEPMASS=243.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC1CCCC1 INCHI=InChI=1S/C11H22N4O2/c12-9(10(16)17)6-3-7-14-11(13)15-8-4-1-2-5-8/h8-9H,1-7,12H2,(H,16,17)(H3,13,14,15) INCHIAUX=WGFLGXVOBPQQOU-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343241 SCANS=214 50.78093 211959.453125 54.197632 208229.125 56.189171 234288.078125 56.219429 216480.984375 60.056511 8341519.0 60.794651 293450.1875 69.067863 305960.625 69.070518 1365283.5 70.065887 16316264.0 72.081551 9192622.0 72.084633 163710.421875 79.071823 257472.421875 86.096977 559848.0625 88.076447 444767.9375 88.262817 276104.375 92.549759 425962.3125 92.55439 439518.40625 97.076424 3044331.25 98.06041 1235588.25 112.087227 18618022.0 113.071198 1703772.625 114.102867 29350432.0 115.086884 2097850.75 116.070862 24822550.0 116.082909 401740.53125 130.097534 20286058.0 130.111908 356200.65625 138.127655 9750155.0 140.081711 987340.3125 140.143295 38325980.0 141.066345 441772.0625 158.078842 661490.875 158.092316 30686350.0 158.105911 629461.3125 165.138397 627231.3125 166.122513 1468878.125 174.110748 490204.8125 175.118866 679852.4375 180.150223 448154.5625 182.165604 407579.90625 183.149612 3041563.75 184.099548 889181.75 184.133163 118199048.0 197.176102 8595753.0 199.191238 2045177.875 201.15802 339952.3125 207.160156 430541.78125 225.170746 13986339.0 226.154572 3435920.5 243.129913 1107808.5 243.141144 867059.1875 243.181351 189924544.0 243.23317 1104882.625 243.247177 462224.4375 252.988968 276855.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016343242 PEPMASS=265.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC1CCCC1 INCHI=InChI=1S/C11H22N4O2/c12-9(10(16)17)6-3-7-14-11(13)15-8-4-1-2-5-8/h8-9H,1-7,12H2,(H,16,17)(H3,13,14,15) INCHIAUX=WGFLGXVOBPQQOU-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343242 SCANS=215 53.499569 35095.453125 56.53421 30094.441406 57.219231 32631.037109 60.333191 37262.714844 66.289841 33667.933594 75.405518 31053.703125 80.260986 33920.9375 83.056183 37129.085938 92.047684 51835.308594 92.549896 113180.554688 135.052704 91003.875 137.068161 62755.933594 138.052582 512030.0625 138.128296 65520.449219 150.063766 142546.359375 152.079315 175907.65625 160.109619 741429.0625 162.063675 7718182.5 163.048187 145377.59375 178.08255 111724.578125 179.090164 104121.265625 180.074203 5598287.0 187.121262 54491.882812 188.104782 90491.164062 194.941833 41402.253906 205.115829 45238.882812 205.130951 3494546.5 206.115051 11646163.0 219.157684 156099.671875 221.173813 68196.460938 223.14119 179448.375 230.126038 59916.476562 247.152679 10462256.0 248.136978 431128.625 265.163269 16523239.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343243 PEPMASS=201.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H16N2O3/c10-8(12)5-7(9(13)14)11-6-3-1-2-4-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14) INCHIAUX=PJVRBRHWYDTMSY-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343243 SCANS=216 50.280159 35841.886719 56.993149 16850.060547 57.306648 15844.810547 57.961121 17151.458984 60.045238 80166.890625 68.398643 20552.34375 69.07058 416863.21875 69.074142 32676.298828 70.988197 16943.375 74.024361 1546035.875 87.055847 1493313.5 88.039948 213833.25 92.548927 23276.056641 96.081612 29720.519531 114.910713 22796.886719 116.034378 468761.875 119.300491 22170.226562 133.060745 3880915.25 138.091415 56426.683594 142.062988 92584.210938 142.068588 69603.679688 142.086197 13144863.0 142.108994 81775.75 155.117722 1706717.125 156.101974 45614.222656 165.312744 20067.966797 166.818161 19504.902344 184.096695 672192.125 184.113129 29869.035156 186.653931 21387.707031 201.084854 63608.085938 201.123199 10802756.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343244 PEPMASS=201.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H16N2O3/c10-8(12)5-7(9(13)14)11-6-3-1-2-4-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14) INCHIAUX=PJVRBRHWYDTMSY-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343244 SCANS=217 50.291389 11254.023438 56.050652 7871.541504 57.304691 3808.876709 65.125954 4777.837891 69.066841 4457.936523 69.067833 3899.128662 69.070641 198741.9375 70.070999 3016.698486 70.07399 146060.109375 74.024323 11904.316406 86.097038 1561241.375 87.05587 11517.780273 87.094368 86785.546875 87.100281 1395330.625 92.550034 5648.561035 104.053253 6019.26709 105.896423 4919.60791 115.436394 4532.956055 116.070633 7212.549316 116.804947 4380.197266 126.259987 4768.120605 132.101929 804703.25 133.051971 7018.070312 133.060577 28938.345703 133.105453 1006638.25 142.086197 131932.515625 143.67337 5092.004883 154.158936 160504.125 155.118225 15229.779297 155.162415 1570311.125 201.125076 106168.375 201.167786 5299616.0 201.199188 18301.496094 201.207169 31078.076172 201.240295 12863.123047 END IONS BEGIN IONS TITLE=CCMSLIB00016343245 PEPMASS=223.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H16N2O3/c10-8(12)5-7(9(13)14)11-6-3-1-2-4-6/h6-7,11H,1-5H2,(H2,10,12)(H,13,14) INCHIAUX=PJVRBRHWYDTMSY-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343245 SCANS=218 50.485359 14105.52832 53.760891 14945.164062 56.596859 17329.255859 68.368973 19325.009766 80.630989 16693.146484 92.550278 40153.777344 110.021523 43982.707031 120.078583 383313.96875 120.989693 103814.476562 129.745682 20519.041016 134.093658 151430.859375 138.016083 2133653.0 164.039795 32467.769531 164.068024 6894113.5 178.083939 65562.453125 179.115662 89302.554688 182.07872 61829.300781 188.068314 93132.445312 205.094437 63312.691406 223.105042 6097546.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343246 PEPMASS=202.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H15NO4/c11-8(12)5-7(9(13)14)10-6-3-1-2-4-6/h6-7,10H,1-5H2,(H,11,12)(H,13,14) INCHIAUX=OWAGMJPUXUOAMB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343246 SCANS=219 50.526169 5939.07666 53.155979 2071.907715 53.916149 2201.263428 54.444698 1937.490601 54.561272 1974.352173 55.574799 2091.867676 62.729881 2192.940918 67.869926 2205.85498 69.070633 262721.4375 69.074463 6683.503906 70.029678 3408.185059 71.982582 3884.388428 74.024353 372533.34375 88.039841 1116184.0 88.050957 5651.491211 90.977249 4395.627441 92.549553 4541.887207 92.98082 2424.296387 116.017616 7335.429199 116.034416 1071058.375 116.051666 7375.416504 127.493233 2202.299316 134.017624 5977.973633 134.023712 16944.208984 134.027832 15010.714844 134.044739 2409273.5 134.0616 12624.052734 134.065933 18290.103516 142.074432 5127.791016 142.086136 349257.46875 156.101776 143098.59375 156.11496 5000.785156 156.174606 7586.000977 157.060638 5391.303223 160.034332 9526.510742 161.037827 19048.771484 167.106186 3396.912109 174.130127 4692.509277 184.09581 4128.369141 202.067947 15994.345703 202.076553 10874.765625 202.107162 2411384.0 202.138916 7532.845215 202.146439 16927.228516 202.180374 8977.592773 202.215134 5215.620605 END IONS BEGIN IONS TITLE=CCMSLIB00016343247 PEPMASS=216.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H17NO4/c12-9(13)6-5-8(10(14)15)11-7-3-1-2-4-7/h7-8,11H,1-6H2,(H,12,13)(H,14,15) INCHIAUX=FQGHJIGNCFGFFB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343247 SCANS=220 54.03006 6439.59375 57.380939 4191.369141 60.045311 32286.292969 64.356743 4730.641113 69.067642 3160.351074 69.070633 149523.765625 70.029541 9805.446289 72.081497 9342.216797 74.006607 5234.858887 74.024323 16088.849609 87.039848 5167.925293 88.021919 24490.681641 88.039879 685589.0 90.038078 4757.679688 92.287498 4415.977539 92.553162 13255.420898 102.037392 7857.30957 102.055382 2229671.25 116.034599 20590.033203 118.086456 13408.723633 120.011757 30229.207031 129.102158 8256.8125 130.049896 92910.664062 131.053497 14939.649414 133.031982 8894.299805 142.086166 88221.3125 148.043427 114052.859375 148.060333 1883040.875 148.08432 8370.274414 152.142899 7198.933594 156.082825 19957.021484 156.086105 18784.427734 156.101883 910669.1875 170.099197 10629.685547 170.11763 16084.208008 170.139648 8688.56543 170.153351 38222.8125 170.19075 28400.796875 174.997604 21407.646484 175.106796 6612.571289 188.074432 8475.334961 198.149521 8839.124023 201.081192 31361.765625 216.068756 6320.739258 216.07901 10969.754883 216.10498 241346.484375 216.123001 2561107.5 216.158325 59574.484375 216.192764 33162.144531 216.230164 11422.654297 END IONS BEGIN IONS TITLE=CCMSLIB00016343248 PEPMASS=215.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H18N2O3/c11-9(13)6-5-8(10(14)15)12-7-3-1-2-4-7/h7-8,12H,1-6H2,(H2,11,13)(H,14,15) INCHIAUX=BRFFAFTZMGATMZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343248 SCANS=221 59.245461 1787.203979 69.070518 3990.477295 70.065613 2890.667236 80.552437 1924.663818 83.078033 3559.426514 84.044937 3200.297852 87.055588 4911.653809 88.03981 30748.232422 92.549423 4063.297607 92.554527 1932.459351 97.205093 1895.45752 98.096733 2256.608887 102.05529 14676.895508 119.085373 3671.775635 130.040726 2831.96167 130.050003 32986.714844 130.065079 5863.473633 130.085709 6271.225586 132.080734 5441.124023 137.09552 4403.739258 138.127335 2331.809326 142.122467 3309.300293 144.080978 4225.953125 146.098709 1781.407349 147.076187 24400.320312 148.060562 1913.79126 150.196289 2185.574951 152.107269 2406.143311 155.117798 16162.553711 156.084702 5728.097656 156.101868 236171.953125 156.112518 3751.543213 156.137421 2669.409912 156.174103 2588.041992 157.169739 2177.616699 159.091644 16843.171875 165.137466 3398.43042 169.132523 4347.352539 174.116806 3721.707031 176.132538 6868.161621 189.755524 1817.22583 198.110764 11403.619141 198.149048 11927.473633 215.138275 130394.023438 215.154831 15057.433594 215.191147 19756.078125 215.255966 9543.672852 END IONS BEGIN IONS TITLE=CCMSLIB00016343249 PEPMASS=215.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H18N2O3/c11-9(13)6-5-8(10(14)15)12-7-3-1-2-4-7/h7-8,12H,1-6H2,(H2,11,13)(H,14,15) INCHIAUX=BRFFAFTZMGATMZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343249 SCANS=222 53.78413 11366.479492 59.013821 4666.161621 60.045189 41961.628906 67.054878 4267.849121 68.05072 8082.958008 69.067032 5072.648926 69.070511 163230.453125 70.029549 10661.110352 71.917664 3864.623779 83.681396 4198.815918 87.05584 315190.21875 88.028793 10403.672852 88.039841 1546147.25 88.778099 5546.353027 89.802818 3855.508545 92.548286 9256.118164 92.553612 12795.178711 96.081123 7296.932129 98.024193 11072.333008 102.041328 6800.839844 102.055328 955757.625 113.023682 26126.976562 130.049911 340047.25 138.091354 34918.796875 147.076294 1060461.375 148.060349 72480.460938 155.117783 725414.375 156.044983 10475.720703 156.067612 31066.306641 156.07515 85881.710938 156.081268 64374.617188 156.101837 11282295.0 156.123169 59149.128906 156.128403 71506.851562 156.136414 24385.162109 156.143387 13028.642578 156.151688 15473.727539 156.173798 7679.067383 159.091263 10867.47168 170.117264 19468.912109 198.097931 4818.974121 198.112335 213844.078125 215.095901 37220.230469 215.10463 33312.085938 215.13884 4877795.0 215.173416 23359.939453 215.181915 33692.335938 215.19458 22731.146484 215.219101 7608.063965 215.254761 10838.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016343250 PEPMASS=215.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H18N2O3/c11-9(13)6-5-8(10(14)15)12-7-3-1-2-4-7/h7-8,12H,1-6H2,(H2,11,13)(H,14,15) INCHIAUX=BRFFAFTZMGATMZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343250 SCANS=223 53.783932 37703.226562 54.71896 14565.897461 56.05064 18047.046875 69.070534 180396.90625 71.982742 51251.246094 84.04496 1490609.625 85.018951 92392.726562 85.028999 75470.484375 86.096909 84464.039062 91.958603 16157.649414 92.550781 55084.238281 101.071281 247602.328125 102.055367 142345.875 109.947357 16056.4375 117.543098 16434.962891 124.112617 19567.205078 124.408981 16203.056641 130.029373 95875.742188 130.049896 15054776.0 130.070312 94025.117188 130.086807 43327.359375 130.695251 16791.769531 147.076309 753546.75 148.060181 27323.914062 152.094345 31001.802734 152.106888 1062306.875 152.119431 38072.460938 156.050644 16570.048828 160.249191 15873.050781 169.133377 3268110.25 170.117493 23035.701172 188.66774 17504.671875 198.11235 2483982.25 215.096207 99556.210938 215.138855 13102912.0 215.17305 73228.21875 215.181503 75571.554688 222.322418 17833.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016343251 PEPMASS=237.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H18N2O3/c11-9(13)6-5-8(10(14)15)12-7-3-1-2-4-7/h7-8,12H,1-6H2,(H2,11,13)(H,14,15) INCHIAUX=BRFFAFTZMGATMZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343251 SCANS=224 50.635361 12629.770508 59.279579 22318.537109 61.364109 10884.222656 65.841454 15703.991211 67.128593 13526.490234 67.599487 16002.905273 85.249397 14318.023438 89.063553 15600.012695 92.551788 42153.847656 124.036957 577633.75 151.047989 149463.78125 152.019714 17103.972656 152.031845 444832.21875 152.041748 11487.52832 169.057938 36945.1875 175.120377 53528.335938 191.115143 56294.210938 192.099396 110069.8125 193.130905 73606.601562 196.094238 168505.703125 214.231613 16586.25 219.066971 27665.861328 219.11026 5309961.5 220.094238 1740340.125 237.070801 62202.21875 237.081696 37960.027344 237.120697 8296806.5 237.170273 65418.84375 238.104263 117159.921875 240.37146 17315.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016343252 PEPMASS=144.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC1CCCC1 INCHI=InChI=1S/C7H13NO2/c9-7(10)5-8-6-3-1-2-4-6/h6,8H,1-5H2,(H,9,10) INCHIAUX=LRHRHAWNXCGABU-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343252 SCANS=225 51.01091 1325.696899 57.070721 2347.554199 69.066772 2115.87207 69.070663 84883.84375 69.074577 2114.671143 70.898582 1368.164551 76.040039 214378.109375 84.045128 3231.877197 86.931213 1489.505371 92.549187 3025.34668 92.554237 3029.874512 98.060417 2343.707275 98.096931 15210.561523 121.966438 2152.783936 131.4617 1727.356567 144.055695 5512.330566 144.065582 4299.138672 144.081009 17563.695312 144.09024 3597.55542 144.101898 232809.765625 144.138489 10220.481445 144.148178 1919.004395 144.174591 50026.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016343253 PEPMASS=144.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC1CCCC1 INCHI=InChI=1S/C7H13NO2/c9-7(10)5-8-6-3-1-2-4-6/h6,8H,1-5H2,(H,9,10) INCHIAUX=LRHRHAWNXCGABU-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343253 SCANS=226 53.00563 17753.857422 55.789761 13617.413086 67.055077 16865.177734 69.070671 3168171.0 71.982742 17193.167969 76.031174 53539.324219 76.040039 7789530.0 92.551659 25636.175781 98.096916 256300.859375 103.054733 91755.8125 103.285423 16605.154297 107.536873 18132.964844 144.078552 65707.625 144.101898 8279431.0 144.125626 55436.199219 151.575104 21224.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016343254 PEPMASS=243.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-8(2)11(12(16)17)14-10(15)7-13-9-5-3-4-6-9/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=NVVYCHPQYRAVLU-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343254 SCANS=227 54.18618 466955.8125 54.67778 556060.5 56.321522 431957.625 56.68063 440177.40625 58.76585 542502.0 60.79171 1057206.25 63.185741 494041.4375 69.070633 10839854.0 69.074097 815395.125 72.077408 1007348.1875 72.081512 26290040.0 83.476639 552794.375 92.549179 1814204.75 92.555389 1250095.5 98.083801 3280615.25 98.096893 436556672.0 98.107277 1869227.0 98.110207 2776886.0 101.898697 578874.8125 104.173683 538845.75 109.933983 548110.75 118.086449 100342512.0 119.281212 555053.6875 129.10228 187965632.0 144.101807 1075603.0 157.086151 427584.6875 157.097061 27292474.0 175.10759 117634872.0 197.164612 17231160.0 197.182693 926132.75 225.159302 1244543.0 230.907227 596870.625 243.117889 3692354.5 243.130371 2153312.5 243.170074 503917056.0 243.22168 3068100.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343255 PEPMASS=243.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-8(2)11(12(16)17)14-10(15)7-13-9-5-3-4-6-9/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=NVVYCHPQYRAVLU-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343255 SCANS=228 56.582932 199327.109375 60.791771 287744.34375 65.217438 255233.515625 69.070602 3103502.5 69.073547 276250.6875 72.081543 8230353.0 74.789642 239976.0 75.56221 243620.546875 92.553139 487009.0625 98.080109 347192.875 98.083839 974237.0625 98.096893 141353040.0 98.110283 1052532.5 118.077568 470869.0 118.086479 30553206.0 129.102295 60842312.0 141.517807 242580.609375 144.101425 429517.03125 157.097092 8015830.0 157.109512 489511.0 175.10762 38315988.0 177.072769 281270.46875 183.153351 289742.46875 192.065353 273398.53125 197.164612 5320316.0 243.118546 1213636.125 243.130432 955751.125 243.17012 187935760.0 243.222137 1213889.5 243.235764 380741.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343256 PEPMASS=243.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-8(2)11(12(16)17)14-10(15)7-13-9-5-3-4-6-9/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=NVVYCHPQYRAVLU-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343256 SCANS=229 51.194271 230152.0625 55.973499 276416.46875 60.791599 628910.0 69.070641 4020645.0 72.077393 412156.875 72.08149 9468491.0 75.539429 440100.09375 92.548927 412895.40625 92.553726 742587.375 98.079964 504901.28125 98.083702 980345.8125 98.09687 180946304.0 98.1017 3136975.5 98.106979 1240106.5 98.109917 1105069.5 118.086449 40513180.0 129.102264 79402648.0 157.097031 11444498.0 175.107574 49012388.0 197.164688 7641258.5 225.137817 438802.34375 243.170029 212068464.0 243.220901 1748469.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343257 PEPMASS=265.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-8(2)11(12(16)17)14-10(15)7-13-9-5-3-4-6-9/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=NVVYCHPQYRAVLU-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343257 SCANS=230 50.979939 7353.217285 51.61953 6671.09082 58.862949 8210.984375 66.287567 12267.889648 77.405586 7388.900391 91.318573 8638.15625 92.549667 19926.916016 92.555077 10936.676758 98.096992 23118.978516 112.111992 8046.061035 121.816803 7505.871582 122.071297 11727.904297 140.068115 629845.625 150.052628 28955.90625 166.083786 1226833.125 180.148849 9000.240234 180.174652 15829.349609 203.151352 8920.6875 214.108505 8545.700195 222.195801 9383.674805 244.823578 8410.65332 244.923386 8604.262695 245.23703 7820.112793 247.142242 9596.077148 265.092957 35543.507812 265.106628 19561.560547 265.151978 5314407.0 265.210327 35266.855469 265.23822 50259.066406 265.261932 14078.271484 283.161926 27746.478516 287.314453 10175.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016343258 PEPMASS=265.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-8(2)11(12(16)17)14-10(15)7-13-9-5-3-4-6-9/h8-9,11,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=NVVYCHPQYRAVLU-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343258 SCANS=231 55.394192 13031.634766 65.213562 20543.630859 66.287689 21846.144531 80.221268 14780.296875 92.548538 26186.101562 92.554527 43862.648438 98.096588 26180.525391 105.898849 15995.693359 140.068115 945912.9375 150.052032 29075.183594 166.083801 1867187.5 205.407684 18780.441406 265.09314 61401.703125 265.10675 34185.574219 265.152008 9324130.0 265.227539 26277.505859 283.161224 36351.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016343259 PEPMASS=224.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC1CCCC1 INCHI=InChI=1S/C11H17N3O2/c15-11(16)10(5-9-6-12-7-13-9)14-8-3-1-2-4-8/h6-8,10,14H,1-5H2,(H,12,13)(H,15,16) INCHIAUX=WWGNRRZRTDUKGI-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343259 SCANS=232 56.034161 640698.5625 57.731541 260286.5 59.146561 210418.8125 60.25922 237646.109375 69.070511 2986394.0 74.024696 387201.09375 82.053574 1217931.625 83.061012 20639600.0 86.097183 381053.3125 92.551964 827508.875 93.045219 1208998.75 95.060867 17234122.0 98.091187 492930.75 98.096962 5903979.5 104.047043 282248.03125 110.071609 64748256.0 111.055428 583971.75 112.087219 11014886.0 138.066299 874058.125 139.04985 594494.375 142.086823 1537080.75 156.076752 43864124.0 178.101196 1893275.625 178.108612 1575401.125 178.133774 305309120.0 178.166428 1796036.625 180.149399 17672554.0 198.690674 331979.90625 206.128571 2115573.5 224.093109 2158342.25 224.102768 1364674.75 224.139175 288718496.0 224.17572 1800239.625 224.184814 2125243.0 224.198074 632084.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343260 PEPMASS=246.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC1CCCC1 INCHI=InChI=1S/C11H17N3O2/c15-11(16)10(5-9-6-12-7-13-9)14-8-3-1-2-4-8/h6-8,10,14H,1-5H2,(H,12,13)(H,15,16) INCHIAUX=WWGNRRZRTDUKGI-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343260 SCANS=233 59.919689 57996.410156 61.529091 237378.21875 61.531929 87814.804688 67.427307 65458.324219 81.322128 75365.984375 85.204391 74138.789062 91.077293 80464.375 92.553123 112898.585938 105.042374 90674.53125 117.042526 1938079.125 120.0784 431645.125 131.869644 98256.320312 132.053238 6081995.0 133.037323 4651301.5 133.06102 4547142.0 133.069427 88725.335938 134.068848 5514782.0 134.077484 91499.164062 144.081268 100006.671875 146.059814 330424.53125 149.032501 142266.625 161.031937 354182.09375 164.068039 4233709.0 165.075729 153237.59375 178.058487 1613460.75 178.133652 173054.078125 188.070297 1497327.75 200.115753 1378464.875 202.114075 60480.089844 202.131165 2105828.75 205.096802 188695.328125 218.12648 281240.0625 228.110626 5828505.0 228.12854 113653.179688 246.067841 661978.375 246.080154 489172.125 246.121078 105517656.0 246.173782 648299.25 246.189621 312699.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343261 PEPMASS=186.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC1CCCC1 INCHI=InChI=1S/C9H15NOS/c11-9-8(5-6-12-9)10-7-3-1-2-4-7/h7-8,10H,1-6H2/t8-/m0/s1 INCHIAUX=KXXAMKBDXIAHIN-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343261 SCANS=234 56.050369 1268137.375 59.562012 277313.9375 69.070648 7777116.0 69.074181 629124.875 69.593811 347928.21875 72.081543 3900369.0 73.011497 364796.8125 74.673897 289490.1875 90.037727 48653720.0 92.552841 1021423.875 101.006416 468090.125 103.948433 293319.1875 115.190948 314239.40625 118.03231 44898400.0 118.086311 3228140.5 140.142975 1932927.375 158.099701 31398500.0 185.999985 326925.53125 186.059906 464893.90625 186.094559 62641928.0 186.149109 7938334.0 191.802628 309582.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343262 PEPMASS=186.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC1CCCC1 INCHI=InChI=1S/C9H15NOS/c11-9-8(5-6-12-9)10-7-3-1-2-4-7/h7-8,10H,1-6H2/t8-/m0/s1 INCHIAUX=KXXAMKBDXIAHIN-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343262 SCANS=235 53.988609 491332.15625 54.113312 498061.75 56.05035 12019482.0 60.118752 484094.53125 69.066719 1115670.875 69.070641 50025692.0 69.074516 1383722.25 72.08152 38909144.0 72.085693 938752.4375 73.011467 2284159.5 90.026207 2188802.25 90.03775 314480896.0 90.049454 2169905.75 92.553673 1225551.0 100.022041 2428732.75 101.006042 2638403.75 115.057907 1268125.875 118.015083 1036610.0625 118.032333 265379696.0 118.086411 37417132.0 118.094948 1605068.125 121.52195 682198.625 126.83461 652424.0625 130.899445 527350.6875 140.14328 23090560.0 158.099686 201628752.0 168.08374 1218702.0 183.47937 646032.9375 186.060257 2450084.75 186.094604 347627776.0 186.130234 2250489.75 186.148666 89587984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343263 PEPMASS=186.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC1CCCC1 INCHI=InChI=1S/C9H15NOS/c11-9-8(5-6-12-9)10-7-3-1-2-4-7/h7-8,10H,1-6H2/t8-/m0/s1 INCHIAUX=KXXAMKBDXIAHIN-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343263 SCANS=236 52.110008 577135.3125 56.050369 10639569.0 67.05497 867269.6875 69.066719 1399318.625 69.070633 48070688.0 69.074478 841865.0 72.081512 8241714.0 73.011383 2321102.5 90.022949 937159.5625 90.037727 313471072.0 90.046837 1270319.25 90.049377 1983685.25 92.551933 1776210.0 94.58461 509426.21875 100.021881 1516267.375 101.005959 2561456.75 115.058243 1367707.125 118.01503 1847533.0 118.032303 291924480.0 118.086319 8334499.0 140.143143 4571519.0 146.352142 641924.75 158.072723 1756565.75 158.099686 209185280.0 168.083984 3232576.5 172.677689 606862.9375 186.060303 2936026.75 186.094574 389944672.0 186.129654 2360340.25 186.148804 20659584.0 186.165146 937428.5 206.132217 755922.4375 209.605515 659526.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343264 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-3-8(2)10(11(13)14)12-9-6-4-5-7-9/h8-10,12H,3-7H2,1-2H3,(H,13,14)/t8-,10-/m0/s1 INCHIAUX=OPSVJZCGMAQBHM-WPRPVWTQSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343264 SCANS=237 50.040581 393872.75 54.548981 270160.09375 57.205311 256529.1875 62.470329 332146.90625 69.066803 463908.15625 69.070641 17545438.0 69.074493 446968.09375 83.016006 351671.125 86.086357 1146371.375 86.097031 162711344.0 87.535988 316418.375 92.549057 1390392.875 92.555344 625648.0625 93.020844 312363.28125 97.611778 314471.53125 120.566261 369761.90625 132.091217 647780.1875 132.101898 92029944.0 139.544647 324154.3125 154.15892 98348248.0 200.126236 1899574.25 200.164368 253131136.0 200.195221 1043678.9375 200.203171 1697754.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343265 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-3-8(2)10(11(13)14)12-9-6-4-5-7-9/h8-10,12H,3-7H2,1-2H3,(H,13,14)/t8-,10-/m0/s1 INCHIAUX=OPSVJZCGMAQBHM-WPRPVWTQSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343265 SCANS=238 50.026741 61214.820312 50.08482 17300.0 60.380791 14871.475586 64.870071 18989.707031 69.067772 21780.546875 69.070587 823785.5625 69.581146 17371.136719 70.065804 519725.40625 72.081459 237649.265625 72.084793 31283.464844 81.58197 20409.292969 92.553612 37770.523438 101.005737 39753.121094 104.034782 31710.822266 104.03862 92861.265625 104.0532 15481084.0 104.064362 78429.546875 104.067757 107912.140625 105.070343 21287.201172 114.037453 271069.375 119.08564 658589.5625 132.021439 32268.246094 132.027252 74695.96875 132.047745 12319199.0 132.063614 57672.648438 132.068405 86774.445312 132.09201 36197.136719 132.101791 269185.34375 137.095993 534001.8125 138.090897 33595.964844 140.143387 247402.171875 147.080292 897110.5625 147.089447 18966.824219 165.090881 2082460.125 172.078445 29523.123047 172.11528 618181.0625 183.101425 1229252.5 200.071594 171828.90625 200.079269 138210.125 200.110184 26404368.0 200.149597 139018.46875 200.163376 639417.3125 200.182693 43283.785156 200.20105 20645.955078 200.236679 91132.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016343266 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-10(11(14)15)7-3-4-8-13-9-5-1-2-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=NRKDQMYAIPKGLT-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343266 SCANS=239 53.737789 1526.463989 69.070534 11407.78125 70.065857 3666.131836 71.325768 1525.355591 72.081413 8774.788086 73.084732 6681.142578 79.730598 1983.599854 84.045059 10662.107422 84.08139 263118.84375 84.085548 3397.415527 85.065437 2701.251709 85.920776 1988.091919 86.097023 20778.556641 92.551048 3885.459473 96.502434 2231.696045 96.852737 2006.121338 98.534103 1986.63562 102.092041 2280.220215 103.653816 2315.439453 112.075829 5061.277344 112.112312 6045.410156 113.115753 17045.390625 116.070808 7527.164062 126.127617 6034.041992 127.131279 17047.417969 129.102676 10227.408203 129.138809 4482.181641 130.049911 121483.109375 130.086273 383392.71875 130.141815 7481.575195 140.143158 6740.248535 141.146835 12529.668945 143.154358 6907.819824 144.157959 18010.193359 145.118439 2126.511475 147.076859 5452.319336 147.113007 6210.304688 152.107132 7196.114258 152.143265 19851.878906 156.101791 7280.08252 157.169907 2553.081055 169.133347 31886.136719 169.17012 7582.054688 170.138962 3326.926025 170.153763 65622.351562 179.154678 4795.24707 180.378571 1997.60376 197.164627 36013.628906 198.112259 24668.496094 198.148819 115392.65625 198.204254 11895.037109 201.242249 2019.192505 215.01001 2702.318115 215.120422 3348.513428 215.142593 101268.929688 215.175171 743761.3125 215.190399 34084.667969 215.230896 84776.125 215.255554 12358.78125 218.872208 2054.170898 END IONS BEGIN IONS TITLE=CCMSLIB00016343267 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-10(11(14)15)7-3-4-8-13-9-5-1-2-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=NRKDQMYAIPKGLT-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343267 SCANS=240 53.793221 10305.629883 56.050449 11468.618164 65.118332 5717.274414 69.070587 111032.492188 69.073936 6606.662109 70.06591 52580.246094 84.07103 18796.384766 84.081413 3067295.75 84.089531 12595.842773 84.09201 23850.568359 84.147797 5666.822754 85.01918 14684.027344 85.065491 21129.804688 85.961456 5366.615723 86.097023 120274.679688 92.553093 44531.417969 95.049438 12741.920898 99.294083 6638.36377 100.112503 11178.761719 101.107819 14614.134766 102.091721 38068.324219 112.076012 84608.171875 113.05983 15786.525391 116.070824 27540.048828 122.675034 6846.222168 129.095154 5765.230957 129.102295 228361.65625 130.049896 76712.359375 130.059464 9357.123047 130.066498 17948.058594 130.086319 3367067.0 130.106323 17911.533203 145.984741 6228.547852 147.112823 101579.945312 152.143265 389992.96875 154.158905 12476.446289 156.10202 8392.830078 165.137726 10086.105469 169.133194 13056.610352 169.169891 159729.875 170.154007 23755.791016 179.154129 55443.132812 189.404358 7656.30127 197.16478 738402.5 198.111389 21750.955078 198.148804 2655533.25 208.745117 6778.845703 214.342407 7120.638184 215.129288 13964.236328 215.140915 74746.734375 215.175293 4787295.0 215.20993 24893.132812 215.218216 39251.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016343268 PEPMASS=237.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-10(11(14)15)7-3-4-8-13-9-5-1-2-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=NRKDQMYAIPKGLT-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343268 SCANS=241 56.931419 4638.417969 59.288078 17369.464844 60.26226 4597.641113 62.358971 4657.579102 76.828697 5295.443359 79.574493 5101.693848 114.366539 5441.356445 129.854568 5772.419434 134.057114 8942.983398 134.241684 5604.928711 138.052078 10042.611328 139.594498 6213.791016 139.907684 6154.523438 152.06813 371104.25 157.588943 5150.738281 165.72406 5892.514648 169.094482 28773.375 174.335175 6158.244141 191.151535 45041.871094 219.110611 15286.803711 219.146194 71407.179688 220.130646 90703.5625 237.106979 42421.457031 237.118088 45996.136719 237.157074 7589523.0 237.195877 36268.855469 237.207184 47890.390625 237.263687 9169.770508 246.587418 5804.689453 248.790756 5637.936035 255.167252 10555.228516 END IONS BEGIN IONS TITLE=CCMSLIB00016343269 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-8-4-3-7-10(11(14)15)13-9-5-1-2-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=DSGHDPDKOHUTQO-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343269 SCANS=242 53.737789 1526.463989 69.070534 11407.78125 70.065857 3666.131836 71.325768 1525.355591 72.081413 8774.788086 73.084732 6681.142578 79.730598 1983.599854 84.045059 10662.107422 84.08139 263118.84375 84.085548 3397.415527 85.065437 2701.251709 85.920776 1988.091919 86.097023 20778.556641 92.551048 3885.459473 96.502434 2231.696045 96.852737 2006.121338 98.534103 1986.63562 102.092041 2280.220215 103.653816 2315.439453 112.075829 5061.277344 112.112312 6045.410156 113.115753 17045.390625 116.070808 7527.164062 126.127617 6034.041992 127.131279 17047.417969 129.102676 10227.408203 129.138809 4482.181641 130.049911 121483.109375 130.086273 383392.71875 130.141815 7481.575195 140.143158 6740.248535 141.146835 12529.668945 143.154358 6907.819824 144.157959 18010.193359 145.118439 2126.511475 147.076859 5452.319336 147.113007 6210.304688 152.107132 7196.114258 152.143265 19851.878906 156.101791 7280.08252 157.169907 2553.081055 169.133347 31886.136719 169.17012 7582.054688 170.138962 3326.926025 170.153763 65622.351562 179.154678 4795.24707 180.378571 1997.60376 197.164627 36013.628906 198.112259 24668.496094 198.148819 115392.65625 198.204254 11895.037109 201.242249 2019.192505 215.01001 2702.318115 215.120422 3348.513428 215.142593 101268.929688 215.175171 743761.3125 215.190399 34084.667969 215.230896 84776.125 215.255554 12358.78125 218.872208 2054.170898 END IONS BEGIN IONS TITLE=CCMSLIB00016343270 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-8-4-3-7-10(11(14)15)13-9-5-1-2-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=DSGHDPDKOHUTQO-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343270 SCANS=243 53.793221 10305.629883 56.050449 11468.618164 65.118332 5717.274414 69.070587 111032.492188 69.073936 6606.662109 70.06591 52580.246094 84.07103 18796.384766 84.081413 3067295.75 84.089531 12595.842773 84.09201 23850.568359 84.147797 5666.822754 85.01918 14684.027344 85.065491 21129.804688 85.961456 5366.615723 86.097023 120274.679688 92.553093 44531.417969 95.049438 12741.920898 99.294083 6638.36377 100.112503 11178.761719 101.107819 14614.134766 102.091721 38068.324219 112.076012 84608.171875 113.05983 15786.525391 116.070824 27540.048828 122.675034 6846.222168 129.095154 5765.230957 129.102295 228361.65625 130.049896 76712.359375 130.059464 9357.123047 130.066498 17948.058594 130.086319 3367067.0 130.106323 17911.533203 145.984741 6228.547852 147.112823 101579.945312 152.143265 389992.96875 154.158905 12476.446289 156.10202 8392.830078 165.137726 10086.105469 169.133194 13056.610352 169.169891 159729.875 170.154007 23755.791016 179.154129 55443.132812 189.404358 7656.30127 197.16478 738402.5 198.111389 21750.955078 198.148804 2655533.25 208.745117 6778.845703 214.342407 7120.638184 215.129288 13964.236328 215.140915 74746.734375 215.175293 4787295.0 215.20993 24893.132812 215.218216 39251.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016343271 PEPMASS=237.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-8-4-3-7-10(11(14)15)13-9-5-1-2-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=DSGHDPDKOHUTQO-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343271 SCANS=244 56.931419 4638.417969 59.288078 17369.464844 60.26226 4597.641113 62.358971 4657.579102 76.828697 5295.443359 79.574493 5101.693848 114.366539 5441.356445 129.854568 5772.419434 134.057114 8942.983398 134.241684 5604.928711 138.052078 10042.611328 139.594498 6213.791016 139.907684 6154.523438 152.06813 371104.25 157.588943 5150.738281 165.72406 5892.514648 169.094482 28773.375 174.335175 6158.244141 191.151535 45041.871094 219.110611 15286.803711 219.146194 71407.179688 220.130646 90703.5625 237.106979 42421.457031 237.118088 45996.136719 237.157074 7589523.0 237.195877 36268.855469 237.207184 47890.390625 237.263687 9169.770508 246.587418 5804.689453 248.790756 5637.936035 255.167252 10555.228516 END IONS BEGIN IONS TITLE=CCMSLIB00016343272 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-14-7-6-9(10(12)13)11-8-4-2-3-5-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BQNLUWATDBLTET-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343272 SCANS=245 54.529221 18945.417969 55.05481 38190.488281 56.050381 276055.90625 60.07674 12271.321289 61.011429 112375.742188 62.666851 11895.56543 67.876343 13261.951172 69.070641 332265.53125 74.060463 36180.496094 83.049469 43441.601562 87.026787 86856.992188 88.040222 17578.253906 90.03775 642718.875 92.548828 25545.587891 92.553818 26057.175781 100.022018 117276.304688 100.075974 29423.558594 101.060143 501099.5 102.055344 340906.25 104.053223 3001479.0 104.059357 29387.976562 105.037064 18945.373047 110.096458 23134.460938 112.74128 16494.505859 118.032333 418182.0 124.112297 176682.6875 126.091476 17725.029297 132.047775 224582.515625 133.011169 45028.359375 133.031784 5692424.0 133.052979 43615.21875 138.082642 22227.640625 138.091248 1997757.75 150.033493 22965.78125 150.047791 73105.40625 150.058273 4049370.75 154.899872 17730.839844 156.102066 175653.34375 158.09967 216439.015625 168.084152 26138.65625 170.117645 245964.078125 172.057388 28030.472656 172.065613 20681.248047 172.078995 1260853.625 172.10231 16428.949219 172.115219 1595538.375 182.063828 43680.214844 190.063522 43743.492188 190.072678 37309.722656 190.089493 2491986.5 197.348572 16733.580078 200.073853 538960.625 200.092606 20040.201172 218.064484 79329.046875 218.087601 1768000.125 218.120667 10507382.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343273 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-14-7-6-9(10(12)13)11-8-4-2-3-5-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BQNLUWATDBLTET-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343273 SCANS=246 54.529331 14022.65625 55.055069 7503.829102 60.231892 3790.503906 60.991409 3268.098633 62.99099 3241.243408 69.070702 5026.261719 70.627037 3991.151123 73.011398 26848.777344 73.06546 52198.457031 84.081779 11382.250977 85.08989 3683.007568 86.09697 78478.851562 90.03772 17935.929688 92.548882 6583.260254 92.553978 9237.671875 96.081261 5832.356445 98.097153 15388.571289 100.112198 12595.382812 112.112389 7206.118164 112.917717 4333.057617 116.053131 6536.376465 118.032433 7439.419434 124.112083 96613.1875 129.12738 73931.09375 132.047836 9619.049805 133.031708 30605.107422 140.217728 3964.629639 144.047928 6874.220215 144.137573 8479.328125 145.14119 7265.085449 150.058197 15831.339844 156.101303 22123.912109 158.072723 19982.689453 158.09967 2975327.0 158.121017 16195.220703 158.126663 22973.224609 184.133301 25395.451172 186.094284 23608.751953 200.110214 54617.050781 218.076782 40345.089844 218.085297 28647.019531 218.120697 5947761.5 218.155121 48799.019531 218.164627 43894.203125 218.191299 15034.761719 218.211227 187359.203125 218.228302 3549.994385 221.973251 4214.602539 END IONS BEGIN IONS TITLE=CCMSLIB00016343274 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-14-7-6-9(10(12)13)11-8-4-2-3-5-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BQNLUWATDBLTET-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343274 SCANS=247 52.24786 104632.898438 54.529518 233559.828125 56.047691 130898.945312 56.050419 3282160.5 61.011391 802424.9375 66.449257 119431.484375 69.070663 5678860.5 71.426453 114492.296875 73.011459 627233.8125 74.060867 208859.5 76.931122 134368.421875 77.827766 157628.046875 84.044563 148775.34375 85.029068 175894.796875 87.026878 910302.6875 90.037773 27870588.0 92.552643 313202.4375 100.022011 6919987.5 100.027161 126737.5625 101.060081 359740.6875 102.049156 274377.8125 102.055389 2976751.5 104.053253 23888734.0 104.058678 410094.40625 115.057869 283578.84375 116.071152 398364.90625 118.019913 220901.59375 118.032372 12081721.0 124.112244 1686670.625 132.047836 13865712.0 132.055389 215600.125 132.058456 268058.46875 133.011017 234623.71875 133.031815 46899248.0 138.091248 1210429.75 148.615891 140776.5625 150.033508 228704.0625 150.058319 47868388.0 150.107941 139875.65625 150.21312 148858.53125 158.086243 332678.3125 158.099731 10611911.0 158.113144 182754.1875 168.08403 1611725.125 170.117783 1595254.875 172.080154 717928.5625 172.115326 12702927.0 186.094131 332364.4375 190.090057 1468301.625 191.996582 148411.84375 200.073837 552185.0625 200.110031 356287.96875 218.085754 1404926.875 218.120804 123916928.0 218.15538 1036444.0 218.164291 836715.4375 218.189316 264564.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343275 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-14-7-6-9(10(12)13)11-8-4-2-3-5-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BQNLUWATDBLTET-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343275 SCANS=248 52.237381 61605.0625 54.529518 206976.25 54.53183 62442.890625 56.047611 128005.953125 56.050362 2415643.0 56.052662 55646.085938 61.01141 1204917.625 61.01432 85309.671875 68.541191 83199.101562 69.070641 3250593.75 69.074547 96523.078125 73.011543 149451.78125 74.02446 203660.515625 74.060852 248327.875 75.125237 67423.6875 84.044968 103738.617188 85.029114 131493.640625 86.096733 101245.648438 87.026779 964587.25 87.044571 179240.484375 88.485161 73586.296875 90.031937 95692.46875 90.03775 3635414.0 90.043549 99201.828125 92.550621 147836.359375 92.907608 78630.226562 100.022072 816225.25 100.076027 220028.828125 102.055359 3250328.25 104.038872 149478.59375 104.05323 27031748.0 105.001038 137494.625 105.037323 284365.96875 118.032341 1551253.625 124.112167 1514313.375 129.942947 78098.585938 132.047775 1696756.75 132.057159 126207.921875 133.010681 344872.4375 133.031784 51647308.0 133.048248 290796.125 133.05249 346570.0 134.6642 85341.992188 150.033295 207871.359375 150.058289 34814116.0 158.099823 1433850.125 168.084534 158610.5 170.117416 2074456.25 172.081833 193931.03125 172.115295 14473382.0 190.089905 174018.84375 200.073853 496340.78125 218.026459 133661.234375 218.085831 1069632.0 218.120743 83552616.0 218.155685 601085.5 218.16449 645038.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343276 PEPMASS=240.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-14-7-6-9(10(12)13)11-8-4-2-3-5-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BQNLUWATDBLTET-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343276 SCANS=249 55.72728 1810.041626 57.79694 1803.246338 69.070503 2206.76001 83.061172 11994.34082 84.064362 3250.119873 85.254753 2180.04834 87.263138 1799.909668 91.055008 9598.750977 92.552727 6343.730469 105.070137 13848.132812 110.071617 42468.933594 111.068237 4358.579102 111.074913 28404.125 112.07177 4752.042969 112.078506 7505.47998 121.064812 4687.85498 127.018784 5085.289551 127.343353 2253.85376 135.88208 1941.539795 143.118179 7285.70166 143.693497 1941.718384 148.112015 2604.279785 154.158432 3930.058105 155.013885 5565.476074 155.117722 7158.552246 155.16217 8328.383789 157.80542 2275.896729 158.106232 5362.996582 167.611588 2423.939453 170.092026 7554.837402 171.096222 26139.492188 172.09726 27510.769531 178.133728 111958.984375 179.137405 61893.933594 180.140869 138529.078125 194.165176 7252.347168 201.195862 2303.106689 230.146118 2078.501709 240.102768 616211.125 240.15921 365650.4375 240.207214 10101.498047 240.269821 18131.185547 END IONS BEGIN IONS TITLE=CCMSLIB00016343277 PEPMASS=240.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-14-7-6-9(10(12)13)11-8-4-2-3-5-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BQNLUWATDBLTET-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343277 SCANS=250 51.316422 1814.79541 53.270378 1830.399292 55.058022 1745.294189 60.025391 2260.186279 62.706928 1619.003296 74.464409 1758.409668 83.060768 6911.719727 86.096802 1771.750488 86.719353 1982.082886 91.054733 6473.183594 92.548988 2710.343994 92.553886 3858.173828 98.519913 1926.072266 105.070198 9013.543945 110.071602 28291.40625 111.068367 2381.882568 111.075104 14051.924805 112.078201 4489.927734 114.128067 2677.065918 121.065338 3325.968018 127.018829 8616.232422 143.117981 3947.535156 143.768341 2080.833984 154.159073 28146.431641 155.01358 10019.180664 155.115952 2798.040771 155.162491 40779.378906 157.104874 2693.230469 158.107697 2326.916016 170.091614 3779.65625 171.095612 15524.342773 172.040283 4016.835449 172.097534 19633.15625 175.984802 5124.206055 178.133591 60906.648438 179.137421 37047.699219 180.140854 76963.726562 187.232773 2182.886719 194.165054 14315.723633 202.192642 2074.483887 208.144318 7009.510254 240.051666 7968.668457 240.064026 5495.217285 240.102676 1084240.75 240.158051 205881.328125 240.208389 6942.049805 240.247025 19892.263672 240.272842 13348.864258 258.111511 2853.258301 END IONS BEGIN IONS TITLE=CCMSLIB00016343278 PEPMASS=201.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N2O2/c11-9(10(13)14)6-3-7-12-8-4-1-2-5-8/h8-9,12H,1-7,11H2,(H,13,14) INCHIAUX=BWXXPPNOEHLSTD-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343278 SCANS=251 50.630539 2521.331055 55.018871 2287.529297 69.067146 2055.149414 69.070572 72375.328125 69.073898 5131.987793 70.058052 6801.735352 70.065887 869848.3125 71.049957 4893.951172 71.586731 2575.25708 72.081429 5920.51123 72.682739 2651.593994 74.024384 2714.657227 86.091713 4690.564941 86.097023 136126.265625 87.092239 6019.241699 88.076233 11433.22168 90.971603 6143.241699 90.977173 77703.734375 90.982887 4356.790039 91.980453 24352.867188 92.54837 4363.374023 92.554382 7758.70459 93.969139 2460.349609 97.076538 22616.951172 98.060501 3413.555176 115.070297 4745.247559 115.086853 733276.0625 115.103783 4036.064941 116.053642 10367.345703 116.070839 1558083.375 138.127625 402493.6875 141.147141 7048.269043 142.086609 7808.76416 142.150192 8970.878906 155.153702 22809.173828 160.034836 5800.456055 165.138336 4913.710449 183.115356 13448.828125 183.149139 1589880.125 183.17514 6797.644531 183.183121 9923.34375 184.089706 7090.842285 184.099258 28409.162109 184.106125 25063.222656 184.133133 3904042.75 184.159576 18040.433594 184.167557 25853.910156 184.177185 9946.668945 184.196274 3680.505615 201.121613 8982.327148 201.127716 7518.877441 201.159561 1147998.625 201.198563 14194.554688 201.240341 4964.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016343279 PEPMASS=201.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N2O2/c11-9(10(13)14)6-3-7-12-8-4-1-2-5-8/h8-9,12H,1-7,11H2,(H,13,14) INCHIAUX=BWXXPPNOEHLSTD-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343279 SCANS=252 50.289341 4224.119629 50.953468 4396.483398 67.043137 3802.76709 69.070961 14002.145508 70.06588 705828.4375 72.081299 5166.28418 75.927544 4079.304443 77.12748 3855.775879 81.823776 3824.997314 86.097 205635.609375 87.100021 8581.154297 90.977249 19586.255859 92.551842 9883.802734 109.752693 4760.558105 115.086807 89710.523438 116.053787 15270.6875 116.070824 2391075.25 116.087662 12790.083008 121.597397 4591.838379 124.268143 4002.39917 128.107269 5273.466309 129.830551 4532.408691 130.651535 4498.236816 132.102615 5320.472656 133.06044 6379.843262 138.127563 60949.976562 138.613358 4671.652832 140.596237 5164.866699 142.067627 5237.468262 142.086288 19412.861328 155.16272 8553.948242 156.138245 17875.730469 165.179398 4369.04834 177.979904 7156.450684 183.132614 8938.592773 183.149109 254884.796875 183.161606 5280.164062 184.133087 535218.125 201.044006 227643.9375 201.120682 21516.798828 201.127838 11805.476562 201.1595 2283065.5 201.209137 7245.658203 201.241287 9294.935547 END IONS BEGIN IONS TITLE=CCMSLIB00016343280 PEPMASS=223.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N2O2/c11-9(10(13)14)6-3-7-12-8-4-1-2-5-8/h8-9,12H,1-7,11H2,(H,13,14) INCHIAUX=BWXXPPNOEHLSTD-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343280 SCANS=253 55.784859 17886.007812 57.142509 13190.602539 67.971428 12965.029297 72.462891 13765.103516 72.898361 12241.078125 76.70015 13076.613281 92.553223 67308.328125 101.517967 18697.873047 131.866531 14481.053711 138.05249 2797671.75 160.109406 130108.085938 174.47821 15523.172852 177.135941 42197.53125 195.099838 14994.229492 205.130997 675772.8125 205.150314 30528.609375 206.115021 2252464.5 220.345215 15602.674805 223.141525 9298758.0 223.185944 52176.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343281 PEPMASS=201.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N2O2/c11-7-3-6-9(10(13)14)12-8-4-1-2-5-8/h8-9,12H,1-7,11H2,(H,13,14) INCHIAUX=LDOZDKLKTCFMGJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343281 SCANS=254 50.630539 2521.331055 55.018871 2287.529297 69.067146 2055.149414 69.070572 72375.328125 69.073898 5131.987793 70.058052 6801.735352 70.065887 869848.3125 71.049957 4893.951172 71.586731 2575.25708 72.081429 5920.51123 72.682739 2651.593994 74.024384 2714.657227 86.091713 4690.564941 86.097023 136126.265625 87.092239 6019.241699 88.076233 11433.22168 90.971603 6143.241699 90.977173 77703.734375 90.982887 4356.790039 91.980453 24352.867188 92.54837 4363.374023 92.554382 7758.70459 93.969139 2460.349609 97.076538 22616.951172 98.060501 3413.555176 115.070297 4745.247559 115.086853 733276.0625 115.103783 4036.064941 116.053642 10367.345703 116.070839 1558083.375 138.127625 402493.6875 141.147141 7048.269043 142.086609 7808.76416 142.150192 8970.878906 155.153702 22809.173828 160.034836 5800.456055 165.138336 4913.710449 183.115356 13448.828125 183.149139 1589880.125 183.17514 6797.644531 183.183121 9923.34375 184.089706 7090.842285 184.099258 28409.162109 184.106125 25063.222656 184.133133 3904042.75 184.159576 18040.433594 184.167557 25853.910156 184.177185 9946.668945 184.196274 3680.505615 201.121613 8982.327148 201.127716 7518.877441 201.159561 1147998.625 201.198563 14194.554688 201.240341 4964.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016343282 PEPMASS=201.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N2O2/c11-7-3-6-9(10(13)14)12-8-4-1-2-5-8/h8-9,12H,1-7,11H2,(H,13,14) INCHIAUX=LDOZDKLKTCFMGJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343282 SCANS=255 50.289341 4224.119629 50.953468 4396.483398 67.043137 3802.76709 69.070961 14002.145508 70.06588 705828.4375 72.081299 5166.28418 75.927544 4079.304443 77.12748 3855.775879 81.823776 3824.997314 86.097 205635.609375 87.100021 8581.154297 90.977249 19586.255859 92.551842 9883.802734 109.752693 4760.558105 115.086807 89710.523438 116.053787 15270.6875 116.070824 2391075.25 116.087662 12790.083008 121.597397 4591.838379 124.268143 4002.39917 128.107269 5273.466309 129.830551 4532.408691 130.651535 4498.236816 132.102615 5320.472656 133.06044 6379.843262 138.127563 60949.976562 138.613358 4671.652832 140.596237 5164.866699 142.067627 5237.468262 142.086288 19412.861328 155.16272 8553.948242 156.138245 17875.730469 165.179398 4369.04834 177.979904 7156.450684 183.132614 8938.592773 183.149109 254884.796875 183.161606 5280.164062 184.133087 535218.125 201.044006 227643.9375 201.120682 21516.798828 201.127838 11805.476562 201.1595 2283065.5 201.209137 7245.658203 201.241287 9294.935547 END IONS BEGIN IONS TITLE=CCMSLIB00016343283 PEPMASS=223.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N2O2/c11-7-3-6-9(10(13)14)12-8-4-1-2-5-8/h8-9,12H,1-7,11H2,(H,13,14) INCHIAUX=LDOZDKLKTCFMGJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343283 SCANS=256 55.784859 17886.007812 57.142509 13190.602539 67.971428 12965.029297 72.462891 13765.103516 72.898361 12241.078125 76.70015 13076.613281 92.553223 67308.328125 101.517967 18697.873047 131.866531 14481.053711 138.05249 2797671.75 160.109406 130108.085938 174.47821 15523.172852 177.135941 42197.53125 195.099838 14994.229492 205.130997 675772.8125 205.150314 30528.609375 206.115021 2252464.5 220.345215 15602.674805 223.141525 9298758.0 223.185944 52176.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343284 PEPMASS=234.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC1CCCC1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13(15-12-8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17) INCHIAUX=YWONDUKFPIWYOG-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343284 SCANS=257 58.5364 202476.828125 63.15234 88429.0 67.055023 121978.179688 69.066788 116077.164062 69.067612 70370.875 69.070602 3479766.25 74.024673 106949.625 77.039581 234539.625 84.081596 142101.46875 84.635246 86436.796875 86.097137 89484.554688 90.03775 113779.242188 91.054893 401064.15625 92.553497 286019.375 103.054604 1271235.25 107.049339 848681.375 120.047493 169123.3125 120.062988 715297.75 120.080948 108314440.0 120.099213 737042.9375 120.103531 195990.890625 120.119164 171344.125 131.039001 172947.3125 131.049088 5223215.0 139.057541 126777.65625 142.086182 292371.34375 148.075485 170053.828125 149.059662 5531121.0 156.084061 548244.5 166.057129 363665.0625 166.063004 287992.34375 166.086136 54375996.0 166.115158 361709.4375 171.116272 124933.578125 174.095078 1030826.5 181.085388 118825.53125 184.077759 115812.21875 188.143219 20819086.0 198.095459 145538.796875 199.113632 168451.9375 216.105438 786420.9375 234.098099 320424.59375 234.111649 1490724.0 234.148621 84891688.0 234.186401 441361.25 234.197693 532430.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343285 PEPMASS=234.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC1CCCC1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13(15-12-8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17) INCHIAUX=YWONDUKFPIWYOG-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343285 SCANS=258 53.188389 52988.390625 58.190979 68700.367188 58.5364 110989.8125 69.070648 2251085.25 69.365471 76275.34375 71.849564 68658.296875 77.039368 125417.476562 79.054649 69424.09375 86.097641 68017.445312 91.055092 233116.375 92.550346 160234.828125 103.054497 832604.0 107.04953 478811.5625 120.063072 413076.625 120.080978 64359392.0 120.09903 409731.25 131.049118 3257660.25 142.086639 375992.8125 148.074646 111410.445312 149.059647 3306141.0 166.056915 233633.6875 166.086182 33109392.0 166.115311 198713.484375 170.117554 118806.9375 188.14328 12471658.0 193.389526 79485.859375 209.617172 77168.15625 225.747284 71945.578125 234.086502 92242.671875 234.099503 326925.96875 234.148651 55754920.0 234.186279 273153.15625 234.19783 359256.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343286 PEPMASS=256.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC1CCCC1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13(15-12-8-4-5-9-12)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,15H,4-5,8-10H2,(H,16,17) INCHIAUX=YWONDUKFPIWYOG-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343286 SCANS=259 86.389442 1798.648926 92.549217 10777.745117 92.555473 5323.057617 109.783592 1854.424438 121.065033 4796.581543 133.086319 2210.391113 140.800766 2048.498291 164.068161 8962.361328 173.582184 2240.24292 188.066956 2105.297119 192.099548 27289.546875 204.972198 1733.923096 210.222183 2188.372803 239.479782 2191.79834 256.098145 44695.441406 256.130615 200339.578125 256.225647 4234.344727 256.265381 2164.379395 256.27005 2506.946533 256.299347 24348.166016 END IONS BEGIN IONS TITLE=CCMSLIB00016343287 PEPMASS=184.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C1CCCC1 INCHI=InChI=1S/C10H17NO2/c12-10(13)9-6-3-7-11(9)8-4-1-2-5-8/h8-9H,1-7H2,(H,12,13) INCHIAUX=XJBYBHMUFVMJAW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343287 SCANS=260 61.366482 266799.5 63.84935 253889.421875 69.067192 188040.3125 69.07061 5843572.5 69.074173 494790.125 70.065887 25359260.0 70.068993 411470.71875 70.486069 252592.078125 92.551239 861850.4375 116.070839 53101628.0 126.050163 275791.9375 132.753967 280362.84375 138.12764 28590460.0 150.688934 278322.1875 184.098801 2164101.25 184.133148 354408096.0 184.159485 2099775.75 184.167343 2467079.0 184.186569 571163.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343288 PEPMASS=184.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C1CCCC1 INCHI=InChI=1S/C10H17NO2/c12-10(13)9-6-3-7-11(9)8-4-1-2-5-8/h8-9H,1-7H2,(H,12,13) INCHIAUX=XJBYBHMUFVMJAW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343288 SCANS=261 54.29303 134633.59375 58.624168 132447.90625 63.7542 138111.1875 69.070602 3393611.25 69.074097 302750.6875 69.893127 130235.804688 70.060204 227105.65625 70.065857 14964321.0 70.068947 206683.390625 70.071487 243753.484375 74.481407 127739.734375 77.678902 138855.359375 82.261887 164938.1875 92.548553 561512.8125 92.555153 542794.3125 116.070801 31054328.0 138.127609 16847224.0 184.069473 302801.5625 184.098709 1417033.75 184.105759 945513.9375 184.133087 222770624.0 184.159454 1495607.125 184.167252 1385893.875 184.186478 338876.375 184.206223 278167.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343289 PEPMASS=206.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C1CCCC1 INCHI=InChI=1S/C10H17NO2/c12-10(13)9-6-3-7-11(9)8-4-1-2-5-8/h8-9H,1-7H2,(H,12,13) INCHIAUX=XJBYBHMUFVMJAW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343289 SCANS=262 51.528648 7929.993652 52.92239 7191.794434 58.456928 8507.518555 80.987823 7264.15625 88.904053 8227.672852 92.552109 15125.582031 105.069931 8502.897461 120.325912 8065.333008 121.064529 9621.933594 133.031891 20066.994141 138.053055 8249.397461 138.12767 14110.264648 160.109528 150235.578125 167.277603 9406.898438 189.075577 8779.078125 206.115036 4213354.5 206.154724 24997.078125 206.189865 31153.947266 224.12439 10664.301758 END IONS BEGIN IONS TITLE=CCMSLIB00016343290 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC1CCCC1 INCHI=InChI=1S/C8H15NO3/c10-5-7(8(11)12)9-6-3-1-2-4-6/h6-7,9-10H,1-5H2,(H,11,12) INCHIAUX=SBHHUAQSWBTFDT-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343290 SCANS=263 54.35535 4050.394043 60.045219 919151.375 63.064919 4555.585938 63.44268 4156.740234 64.696091 4185.843262 66.599693 4505.991211 66.846512 4147.533203 69.064987 8265.878906 69.066727 11282.177734 69.07061 371112.96875 71.468399 5409.683594 72.572166 5069.105469 72.804413 5117.724121 73.910294 5629.010254 74.183037 4766.791016 74.633942 4949.92627 86.096977 40612.828125 87.100258 60024.09375 88.039841 385049.21875 90.977272 18658.460938 91.980667 6605.68457 92.554382 18070.617188 94.766479 5276.71875 106.017677 7435.051758 106.050179 3187638.0 106.064796 19374.734375 110.09671 12416.722656 126.853882 4762.225586 128.107086 147265.3125 129.101929 12043.094727 132.101517 14376.199219 133.105408 34017.261719 146.100327 5601.067871 156.101669 133089.796875 158.804367 5136.341309 174.080856 25106.585938 174.086838 10573.532227 174.112305 3612531.0 174.137177 25428.894531 174.143448 30073.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016343291 PEPMASS=196.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC1CCCC1 INCHI=InChI=1S/C8H15NO3/c10-5-7(8(11)12)9-6-3-1-2-4-6/h6-7,9-10H,1-5H2,(H,11,12) INCHIAUX=SBHHUAQSWBTFDT-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343291 SCANS=264 75.91864 1874.36731 81.034126 3618.773926 83.208313 1715.527344 86.015411 3083.808838 109.970207 1978.856812 110.077057 3560.234863 126.866364 1675.259277 148.07283 15384.673828 150.091095 5225.806641 151.577621 1868.017944 155.087891 2124.751465 158.705475 1796.712646 165.054718 1928.573975 166.083725 48527.617188 168.138092 1990.673096 178.083664 22617.119141 179.118057 2195.101807 194.110565 4270.538574 196.094376 209702.390625 196.145218 4143.734375 196.206497 2543.651367 END IONS BEGIN IONS TITLE=CCMSLIB00016343292 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(11)8(9(12)13)10-7-4-2-3-5-7/h6-8,10-11H,2-5H2,1H3,(H,12,13) INCHIAUX=VFTZUJUPDCKSRO-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343292 SCANS=265 54.569832 2200.151367 56.05035 31585.650391 56.052719 3706.980713 57.070881 2047.938599 60.04512 2577.522949 61.05579 2075.081299 62.672859 2397.494629 67.849953 2030.952026 69.070618 104493.132812 70.073952 7294.036133 71.077438 2077.969238 72.081512 24743.960938 73.084831 13444.834961 74.060768 102097.242188 75.007156 4674.953125 85.011223 13776.257812 86.097031 55818.839844 87.026779 3180.141113 90.037727 42138.210938 91.036781 3915.550537 91.041283 20527.974609 92.033508 516953.3125 92.038017 11871.580078 92.045174 3654.262939 92.552719 4669.149414 102.018257 2472.922607 102.037567 320475.875 102.04274 5960.861816 102.048447 6419.481445 102.055344 127304.710938 102.060364 2483.884277 102.062424 3217.970947 103.02153 28436.947266 115.092537 2234.687988 117.053673 2428.768799 118.031914 15142.62207 118.065231 10444.625977 118.086769 5588.05127 119.036278 26007.654297 119.08963 7466.025879 120.028091 469783.96875 120.036217 29850.910156 120.046898 9185.664062 120.065666 278272.75 120.080566 11533.441406 120.090912 16355.837891 124.112106 7216.098145 129.102432 22348.072266 132.101868 11631.904297 140.143127 8563.990234 142.066284 3664.807129 142.122787 20845.632812 142.149826 5123.321289 142.159286 28341.003906 144.080444 12668.231445 144.101334 2408.758301 146.059967 81177.84375 158.099792 17129.984375 159.102661 7992.141602 160.076263 3655.05127 160.095337 314043.75 160.106171 18108.675781 170.060562 5386.869629 170.09964 1013004.5 170.115707 56327.769531 170.129807 6062.749512 188.072128 37657.953125 188.090393 624722.6875 188.109924 462058.1875 188.127716 420745.28125 188.141968 8494.260742 188.152069 39955.613281 188.165283 22357.570312 188.198898 10517.666016 199.087814 2223.963867 END IONS BEGIN IONS TITLE=CCMSLIB00016343293 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(11)8(9(12)13)10-7-4-2-3-5-7/h6-8,10-11H,2-5H2,1H3,(H,12,13) INCHIAUX=VFTZUJUPDCKSRO-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343293 SCANS=266 56.050369 11590.543945 69.070633 23652.804688 72.081444 2598.104736 73.229752 1720.239746 74.060783 86458.117188 74.066933 1992.134277 76.352654 1640.023071 84.044823 2201.332764 84.081528 3033.503174 86.097076 2934.048828 87.369408 1713.325928 90.037743 4082.789551 91.041069 2442.806152 91.977089 2001.234741 92.033539 30526.40625 92.553177 2214.954346 102.037498 5812.291504 102.048447 3054.356201 102.055367 102314.679688 102.060661 1689.736572 102.062508 3060.008789 111.080368 1922.968628 118.064957 3299.161865 120.028137 28079.320312 120.036201 2962.969727 120.058807 4935.666504 120.065689 201074.28125 120.074471 3899.22583 120.080681 15322.161133 124.111343 2561.181641 130.04982 5960.479004 132.083786 2763.666016 142.122787 18431.357422 142.159119 23778.458984 144.080368 9137.853516 144.101898 3378.337158 146.060059 29912.761719 152.10704 3740.032227 153.091003 1798.612671 160.095428 18847.742188 160.116409 2185.257812 170.060455 2377.109863 170.099915 20381.003906 170.117523 52049.773438 170.19075 2730.333496 188.070816 14792.591797 188.090942 45654.613281 188.128189 341692.8125 188.142883 18395.472656 188.163681 30321.458984 188.200089 11318.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016343294 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(11)8(9(12)13)10-7-4-2-3-5-7/h6-8,10-11H,2-5H2,1H3,(H,12,13) INCHIAUX=VFTZUJUPDCKSRO-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343294 SCANS=267 55.547489 1840.64502 56.0476 4615.638184 56.050339 84393.25 57.034409 2115.978027 57.91468 1815.943481 67.046509 2182.450928 69.066803 6006.522949 69.070641 187084.59375 69.074493 3789.112793 69.076241 3332.228027 72.570999 2344.024902 74.052177 2346.491943 74.060783 727408.3125 75.044792 4470.134277 84.044937 18626.552734 85.018883 2971.945557 90.483437 2345.087646 92.552856 5526.92627 92.902657 2194.131592 102.041283 6830.449707 102.055359 888794.0 102.06945 7067.543457 120.065697 1701030.5 120.083199 11826.136719 124.112297 6714.692871 127.277924 2448.697754 142.111404 5787.303223 142.12262 154131.5625 144.101852 15619.620117 152.106827 16581.771484 161.435104 2803.220459 167.701187 2688.950439 170.117401 399030.25 188.092117 18126.535156 188.099808 9616.670898 188.128021 2772442.25 188.155273 16815.408203 188.163086 18702.103516 END IONS BEGIN IONS TITLE=CCMSLIB00016343295 PEPMASS=210.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(11)8(9(12)13)10-7-4-2-3-5-7/h6-8,10-11H,2-5H2,1H3,(H,12,13) INCHIAUX=VFTZUJUPDCKSRO-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343295 SCANS=268 52.180222 3612.997559 52.511879 5116.513184 62.41449 3792.162598 66.448318 4182.11377 71.982803 90636.96875 78.177361 4414.571289 85.014763 7350.86084 85.019096 75083.835938 86.015427 42852.40625 92.549767 7611.556641 92.554482 6185.980957 102.855614 4392.591309 117.987556 5697.745605 121.339798 4480.936035 136.109634 46759.078125 141.522461 4789.181152 148.073212 378006.09375 164.105179 9282.836914 166.083771 874374.8125 166.119751 25266.152344 192.09935 318346.84375 192.117188 10117.932617 192.148224 11775.289062 200.76918 4542.787598 207.11322 5517.310059 210.050034 1861857.375 210.093658 21588.78125 210.109741 1120361.75 210.151291 7020.183105 210.161362 10116.170898 END IONS BEGIN IONS TITLE=CCMSLIB00016343296 PEPMASS=273.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCC1 INCHI=InChI=1S/C16H20N2O2/c19-16(20)15(18-12-5-1-2-6-12)9-11-10-17-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,15,17-18H,1-2,5-6,9H2,(H,19,20) INCHIAUX=PMGJGWLDHMVZQC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343296 SCANS=269 53.43008 28571.722656 54.118488 38602.003906 55.158379 31915.400391 65.896828 38351.6875 68.095383 34911.804688 68.28891 44062.699219 69.070572 392763.125 74.024391 2381600.0 86.097122 324662.09375 87.19767 38751.210938 91.054649 39104.300781 92.550262 93931.398438 108.2369 39334.113281 117.05735 115709.640625 117.069946 42044.101562 117.80587 45050.066406 118.065224 527633.4375 118.086617 101387.1875 128.106812 50811.769531 128.143433 135386.796875 129.102142 186664.375 130.065292 92243.28125 132.059937 163080.53125 132.080826 23693278.0 132.088486 414829.46875 142.06395 126110.117188 142.067535 116112.007812 142.086243 19360794.0 142.115555 59755.671875 143.073227 64688.261719 144.045197 98231.320312 144.080688 1628811.875 144.099762 65233.863281 146.059967 9205436.0 159.091797 331839.03125 160.075562 70536.523438 170.06012 615590.6875 175.107437 64250.628906 188.035217 212160.703125 188.042313 115532.109375 188.070511 30158362.0 188.105331 220415.34375 188.11525 81556.429688 205.096863 330021.53125 227.154282 867943.0 256.132812 231223.71875 273.159393 15781567.0 273.211456 212065.109375 290.063324 44935.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016343297 PEPMASS=273.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCC1 INCHI=InChI=1S/C16H20N2O2/c19-16(20)15(18-12-5-1-2-6-12)9-11-10-17-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,15,17-18H,1-2,5-6,9H2,(H,19,20) INCHIAUX=PMGJGWLDHMVZQC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343297 SCANS=270 60.056412 6678.094238 69.070534 28299.564453 70.065941 22094.326172 72.081543 9829.761719 74.024384 191773.53125 86.097153 29928.699219 88.619614 5218.552246 92.55011 8730.931641 92.555054 6092.489746 97.076607 6331.212402 100.615982 5588.458008 112.087097 18433.617188 114.102539 43242.804688 115.053818 10843.867188 116.070976 31811.681641 117.057198 9672.52832 118.065163 49121.132812 122.217979 6239.026367 130.065186 6838.234375 130.097565 28625.863281 132.060318 8095.195801 132.08078 1834083.25 137.600311 5425.817383 142.063889 8408.662109 142.068253 10931.318359 142.086197 1528065.625 142.109207 9217.043945 144.045166 5716.711426 144.080765 126376.046875 146.059921 742228.0625 158.09227 36681.0 159.09166 26688.914062 170.060196 46301.066406 170.190094 34445.507812 188.07045 2369604.0 188.105591 16634.748047 205.096832 20766.878906 214.179672 75359.367188 227.154022 67151.859375 227.222931 13522.074219 232.077713 7724.28418 256.133087 10759.993164 273.159363 1370822.5 273.225616 141759.421875 273.255615 7166.867676 END IONS BEGIN IONS TITLE=CCMSLIB00016343298 PEPMASS=273.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCC1 INCHI=InChI=1S/C16H20N2O2/c19-16(20)15(18-12-5-1-2-6-12)9-11-10-17-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,15,17-18H,1-2,5-6,9H2,(H,19,20) INCHIAUX=PMGJGWLDHMVZQC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343298 SCANS=271 51.00539 21668.972656 58.334 24864.224609 58.709961 23453.65625 58.857281 23925.107422 69.070633 237484.84375 69.752563 24483.214844 74.02037 55479.976562 74.024391 1043156.875 80.5317 24302.886719 86.096916 155418.578125 92.55159 42487.433594 117.057457 60198.6875 118.065361 361710.28125 130.065201 28244.3125 132.060287 69558.648438 132.080795 11429333.0 132.119141 31007.113281 136.49295 31457.929688 137.772964 30608.439453 142.063721 47030.296875 142.068314 54321.546875 142.086212 9318455.0 143.073135 52384.921875 144.044388 50008.988281 144.08075 802479.625 146.059937 4675916.0 159.092056 152306.546875 159.736649 30614.878906 160.075531 52325.75 170.060028 305402.03125 184.133698 34656.78125 188.070465 14629114.0 188.105576 111932.46875 205.097031 106031.851562 227.154007 350555.3125 256.133362 72289.773438 273.159332 8062780.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343299 PEPMASS=295.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCC1 INCHI=InChI=1S/C16H20N2O2/c19-16(20)15(18-12-5-1-2-6-12)9-11-10-17-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,15,17-18H,1-2,5-6,9H2,(H,19,20) INCHIAUX=PMGJGWLDHMVZQC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343299 SCANS=272 59.19585 1620.917358 60.67054 1770.773193 63.0056 1519.480347 73.914268 1933.730103 92.54818 4964.570801 92.554298 6513.599609 93.199997 2177.019531 102.165588 1999.534668 118.068497 5289.917969 120.078583 10854.996094 164.068008 126629.546875 182.05719 8814.657227 196.093597 2250.687012 210.033096 2140.742188 210.052032 12525.099609 295.140961 100822.0625 295.171478 4392.980957 295.19397 3836.267334 295.20752 1850.355103 END IONS BEGIN IONS TITLE=CCMSLIB00016343300 PEPMASS=295.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCC1 INCHI=InChI=1S/C16H20N2O2/c19-16(20)15(18-12-5-1-2-6-12)9-11-10-17-14-8-4-3-7-13(11)14/h3-4,7-8,10,12,15,17-18H,1-2,5-6,9H2,(H,19,20) INCHIAUX=PMGJGWLDHMVZQC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343300 SCANS=273 53.844639 2781.278076 56.080929 2294.688477 62.788601 2709.157959 67.098793 2267.769775 81.788879 2704.015625 92.551949 8405.027344 99.073036 3273.672363 108.078621 6904.559082 114.606819 2923.515869 120.078644 117493.914062 120.704903 2782.242676 128.181366 2749.145752 132.080933 4228.359375 138.088699 5326.621094 159.091919 3173.806152 164.039673 7065.699219 164.06813 1240691.75 165.075333 5085.006348 178.084808 4348.077148 181.060959 18803.144531 182.042969 2431.307129 182.057541 112882.101562 182.078384 7968.085938 196.057571 4601.927246 205.094452 7619.844238 210.052597 106391.320312 212.141541 4177.999023 227.066162 6764.384277 227.153046 6716.45459 277.130829 8104.569824 295.141541 976220.9375 295.211853 26271.693359 311.050964 3194.5979 313.152374 5788.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016343301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC1CCCC1 INCHI=InChI=1S/C14H19NO3/c16-12-7-5-10(6-8-12)9-13(14(17)18)15-11-3-1-2-4-11/h5-8,11,13,15-16H,1-4,9H2,(H,17,18) INCHIAUX=DLLJLLLKUILULN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343301 SCANS=274 62.53495 3802.914795 66.993797 2595.29541 67.055069 3759.11377 68.708282 2331.108887 69.070602 41374.671875 69.074097 3528.060547 81.366501 2115.598633 84.08139 4727.580078 85.065262 3878.756836 86.097076 38457.585938 91.054543 13541.554688 92.551758 5075.726562 95.049652 5298.679199 98.096832 2957.861572 101.397858 2706.036133 103.054611 10830.852539 107.049423 6437.592773 119.049271 108618.828125 120.080887 106534.289062 120.087967 1737.967163 121.064903 7896.120605 123.034943 6083.552734 123.044128 238577.125 123.053391 4779.576172 131.049316 9959.956055 136.042206 4097.130371 136.075592 822910.25 137.059479 2785.709229 147.0439 200356.4375 149.059418 5525.400391 164.070175 3147.626221 165.054459 1212944.625 165.091248 3737.270264 166.086136 16739.759766 182.047379 8301.868164 182.080978 473215.125 186.127518 486929.0625 187.111542 2428.07251 190.150696 3047.995361 190.165741 2481.682861 191.106903 8460.328125 204.138138 752951.25 232.132874 216903.96875 233.116776 10225.05957 250.114517 13118.957031 250.143402 1954707.875 250.227585 19991.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016343302 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC1CCCC1 INCHI=InChI=1S/C14H19NO3/c16-12-7-5-10(6-8-12)9-13(14(17)18)15-11-3-1-2-4-11/h5-8,11,13,15-16H,1-4,9H2,(H,17,18) INCHIAUX=DLLJLLLKUILULN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343302 SCANS=275 54.411282 4960.194824 58.65918 6126.19873 59.44669 5182.141113 68.030472 5742.537598 69.23185 5510.465332 71.069427 8272.987305 87.851372 5887.07373 92.548927 16801.435547 92.555061 12764.735352 97.606567 6203.705078 103.43383 5894.812012 115.113693 6441.364746 116.070457 8323.768555 117.074539 6272.094238 125.647652 8072.102051 134.20491 5628.116211 137.971497 5565.306641 142.567825 6134.555176 159.042023 7443.362305 175.097748 8703.699219 184.133484 58868.976562 185.136993 94212.132812 186.138412 37327.507812 187.141113 25820.734375 226.120026 7587.478516 242.133102 7235.203125 254.114944 16380.839844 272.125275 2085250.0 272.231415 40124.648438 272.258972 7579.724121 END IONS BEGIN IONS TITLE=CCMSLIB00016343303 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2/c1-7(2)9(10(12)13)11-8-5-3-4-6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13) INCHIAUX=STHDDRUMFNPGBL-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343303 SCANS=276 52.982441 428685.53125 55.055141 479917.625 55.47636 450450.71875 56.050331 10215771.0 56.829498 382753.03125 66.192551 384690.5 67.558983 513033.1875 68.614288 370098.84375 69.070633 50072092.0 69.960007 472557.6875 72.081512 44086476.0 72.085571 1183210.375 73.011414 3231108.75 78.917953 395102.21875 79.442818 452135.71875 90.026123 2529826.75 90.028351 1415046.5 90.037727 314763712.0 90.046982 1692653.875 90.049393 2540030.25 92.552162 3138754.75 95.584267 408854.6875 99.274658 439914.0 100.021889 1863317.75 101.006157 2918711.0 114.960609 505621.78125 115.057793 1711182.0 118.014732 2175040.0 118.03231 282624640.0 118.045753 1445279.0 118.049919 1778310.25 118.086403 39666284.0 129.487625 422028.03125 140.131989 814211.5 140.134918 537937.6875 140.143188 24482664.0 140.154236 1172470.25 147.907608 477048.90625 158.072662 1454825.0 158.099686 202687840.0 159.058289 866010.1875 168.084427 2447219.25 186.06012 2447518.25 186.066772 1698922.375 186.094589 355132896.0 186.130081 2118736.25 186.148666 92350296.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343304 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2/c1-7(2)9(10(12)13)11-8-5-3-4-6-8/h7-9,11H,3-6H2,1-2H3,(H,12,13) INCHIAUX=STHDDRUMFNPGBL-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch1_P1_E1.mzML:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343304 SCANS=277 51.348148 1574.843262 56.050362 8583.787109 59.044819 1607.365234 63.046391 1615.914673 69.070686 47668.746094 69.073433 1168.928589 72.081543 42558.019531 77.939903 1748.474731 88.655243 1812.937622 90.02607 2148.366455 90.037781 310339.75 92.552368 3416.590088 96.743149 1814.824219 101.006073 3352.691406 117.980461 2647.451904 118.032379 314928.9375 118.086456 41434.785156 121.966377 3550.998535 132.956345 2205.050049 140.14328 24934.095703 141.551514 1900.693237 145.880707 2260.666504 158.099777 222571.46875 168.0849 2501.263428 168.174652 2499.533447 181.844025 1881.485962 183.397873 1899.681519 186.094681 463150.46875 186.149002 119487.6875 186.162674 3120.911865 186.183868 10953.467773 186.221558 124067.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016343305 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-4-5-7-10(2)14-11(13(17)18)8-6-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=NACIPSMLBVUBQB-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343305 SCANS=278 55.018871 62870.949219 56.050499 35525.300781 57.068569 39308.308594 57.070721 1024013.625 57.073631 33603.050781 65.045311 34305.757812 67.786903 23616.917969 70.065697 69565.929688 71.403297 27533.650391 72.391434 25645.898438 72.905258 23072.707031 79.296379 24356.396484 92.552162 68491.976562 97.392937 30392.078125 97.762917 22747.175781 98.060417 5178757.5 99.044472 102831.40625 116.070763 5589031.0 133.957199 31674.9375 136.449753 31069.117188 144.042191 70367.40625 144.065384 10172055.0 145.049393 127530.109375 162.075851 8127330.5 169.758484 27673.347656 191.231812 30999.435547 214.179749 1006017.0625 234.382492 26385.896484 257.351593 30239.287109 259.273041 33556.222656 260.128387 144307.5625 260.185211 17637790.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343306 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-4-5-7-10(2)14-11(13(17)18)8-6-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=NACIPSMLBVUBQB-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343306 SCANS=279 55.01852 319907.84375 55.055279 27932.994141 56.05024 219839.15625 57.068501 137804.953125 57.070721 4507919.5 57.9608 29291.560547 59.083271 24943.103516 62.149601 23008.837891 65.045258 154726.359375 70.065842 247978.96875 71.049843 51728.34375 71.086082 32012.318359 74.025093 25857.960938 92.550926 52182.21875 93.933083 34165.261719 98.047089 164400.4375 98.050171 138222.90625 98.06041 27070376.0 98.073753 177134.796875 98.088272 39767.007812 99.044373 532663.3125 116.053619 169046.765625 116.070747 27900322.0 116.088074 187916.03125 116.143013 28892.929688 126.055168 71175.539062 144.022125 50219.703125 144.034897 137403.734375 144.041855 352685.46875 144.046616 323856.6875 144.065369 47838600.0 144.084137 156670.609375 144.089188 358333.125 144.102417 98662.703125 145.049286 745431.125 162.039627 102201.148438 162.047729 280612.1875 162.053848 188263.203125 162.075821 38121384.0 162.098404 194467.171875 162.104065 257604.015625 162.11174 80013.359375 162.133209 42164.203125 214.179749 4780205.5 221.938095 35397.933594 242.17511 80872.898438 260.079987 64398.019531 260.095642 69307.976562 260.111206 165010.296875 260.127899 501668.59375 260.139313 355075.78125 260.185211 70472496.0 260.230835 415129.1875 260.242493 573378.5625 260.258331 175785.1875 260.275024 90256.820312 260.291718 43406.507812 260.30484 53526.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016343307 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H27NO2/c1-4-5-6-7-13(2)17-11-10-14-8-9-15(18)16(12-14)19-3/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3 INCHIAUX=KBPLTAHLAPMXRE-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343307 SCANS=280 53.425709 121960.265625 54.57571 127850.617188 57.07069 1143262.0 58.06596 221731.421875 65.13044 123445.234375 66.551773 277190.84375 70.419403 156572.234375 73.496292 137779.25 79.029984 128699.585938 81.969254 142658.046875 91.054619 3454681.0 92.552933 375077.6875 95.049583 2054348.625 109.822632 146842.25 116.143608 2800805.75 119.049248 8051367.0 121.943047 190489.828125 123.080223 873268.5 124.038551 182999.78125 128.143311 2738714.25 136.051483 1143943.25 137.059448 705889.875 146.078903 247662.421875 151.049667 1321064.25 151.055679 468197.5 151.075195 180881248.0 151.100235 1277531.75 151.107651 416540.84375 151.114517 228158.609375 165.090805 243057.515625 168.101562 2021213.125 179.106201 177358.6875 221.743088 174573.734375 248.341736 172789.75 249.184631 1395564.25 266.134979 757924.75 266.150604 616572.25 266.163605 416718.5625 266.210968 103198888.0 266.269653 732645.3125 267.211639 183314.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016343308 PEPMASS=293.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H24N2O3/c1-3-4-5-6-12(2)18-14-9-7-13(8-10-14)16(21)17-11-15(19)20/h7-10,12,18H,3-6,11H2,1-2H3,(H,17,21)(H,19,20) INCHIAUX=UEBDNWTUJRUYNM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343308 SCANS=281 54.537449 182485.453125 57.068192 48661.019531 57.07077 735259.625 57.073559 43653.8125 62.226799 26574.699219 65.039726 40133.414062 67.971428 27402.269531 71.196213 27942.525391 92.049728 221533.71875 92.054703 26764.619141 92.546829 67989.695312 92.552788 267125.34375 94.065697 268696.5625 106.065529 36345.476562 110.060417 66255.5625 119.073929 110823.648438 120.044502 18989306.0 120.06237 141242.515625 149.070877 201224.203125 150.09137 79930.109375 151.086838 55103.339844 173.813263 38510.292969 175.135117 80605.15625 178.010162 36145.15625 194.581268 33724.214844 195.076263 7838115.0 204.173645 117407.453125 218.072678 49306.71875 218.096588 155914.328125 218.10994 484666.6875 218.118607 451117.28125 218.153687 72852760.0 218.187729 334792.09375 218.197998 557005.4375 218.210159 191118.890625 218.222534 90613.585938 293.185577 1290796.25 293.218384 86921.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016343309 PEPMASS=293.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H24N2O3/c1-3-4-5-6-12(2)18-14-9-7-13(8-10-14)16(21)17-11-15(19)20/h7-10,12,18H,3-6,11H2,1-2H3,(H,17,21)(H,19,20) INCHIAUX=UEBDNWTUJRUYNM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343309 SCANS=282 57.070671 14982.711914 59.276562 1880.068604 61.959709 1663.557251 70.032516 2135.655518 92.5485 3423.888428 92.554497 5755.372559 94.065437 6273.152832 120.044472 322123.6875 149.070755 5232.731445 195.076248 118335.71875 204.174469 3568.781494 218.15361 291560.71875 219.226822 2402.404785 293.133484 4010.039795 293.184662 11819.731445 293.2164 3948.25415 END IONS BEGIN IONS TITLE=CCMSLIB00016343310 PEPMASS=293.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H24N2O3/c1-3-4-5-6-12(2)18-14-9-7-13(8-10-14)16(21)17-11-15(19)20/h7-10,12,18H,3-6,11H2,1-2H3,(H,17,21)(H,19,20) INCHIAUX=UEBDNWTUJRUYNM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:4777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343310 SCANS=283 52.872608 1732.295532 62.019039 1761.601074 63.027779 1873.83606 92.550171 2765.900879 100.239319 1915.418091 108.753403 1779.384399 120.044403 30104.28125 120.24337 1908.152466 134.968475 2131.300293 178.778122 1957.986572 195.075943 14478.898438 197.078384 1820.648315 218.153458 30428.564453 293.183929 10615.40918 END IONS BEGIN IONS TITLE=CCMSLIB00016343311 PEPMASS=319.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C18H26N2O3/c1-3-4-5-6-12(2)20-17(18(22)23)9-13-11-19-16-8-7-14(21)10-15(13)16/h7-8,10-12,17,19-21H,3-6,9H2,1-2H3,(H,22,23)/t12?,17-/m0/s1 INCHIAUX=IBNTWQCTSBDZJN-TYJDENFWSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343311 SCANS=284 51.015652 116844.101562 57.07074 979218.75 71.265167 54477.542969 72.597099 62355.644531 74.024338 2313993.5 92.551041 136490.640625 98.380753 61520.589844 102.045197 68719.210938 102.05529 3404329.0 102.0606 67876.460938 102.726517 70521.664062 103.56945 53121.363281 114.241333 65275.589844 115.054222 66344.476562 116.070534 135894.359375 116.143501 1058088.875 120.081001 111382.335938 131.048996 90810.28125 132.080688 226530.078125 133.052094 91409.585938 133.063263 60502.804688 134.059906 1216043.0 143.333572 65341.183594 146.060547 96447.765625 148.07547 32289414.0 148.099884 247501.203125 158.059891 541526.75 159.068283 215178.015625 160.039215 151659.265625 160.075439 3777281.0 162.054657 17277072.0 172.132904 13194742.0 175.086075 775280.5625 176.070465 73004.570312 181.737061 64138.3125 186.054733 1678650.5 201.25264 66568.109375 204.025696 310501.875 204.065247 54375620.0 204.105606 332691.21875 221.091156 688578.0 249.588165 67567.007812 273.195709 868053.8125 302.174683 420017.5625 319.123901 108160.078125 319.200958 17074984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343312 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-3-4-6-9-12(2)14-11-8-5-7-10-13(15)16/h12,14H,3-11H2,1-2H3,(H,15,16) INCHIAUX=RKVSXDKCJQFPLI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343312 SCANS=285 51.401031 122631.5 57.06831 226847.328125 57.07074 6453674.5 57.07357 236996.71875 57.5518 642418.5 57.554562 283171.03125 58.941101 151882.171875 69.070633 3565639.5 69.547722 148808.578125 73.065514 815935.25 79.054893 2177533.5 79.93042 128117.289062 84.081337 199041.78125 85.06517 150915.296875 92.548576 387643.46875 92.554657 322244.75 96.0812 3708690.0 97.065231 3483314.75 114.075104 472980.125 114.091568 63373952.0 114.112846 195658.515625 115.067352 330196.78125 115.075546 8400125.0 116.143913 337275.90625 132.101852 42112596.0 158.118149 201077.359375 159.578903 142680.5625 165.291595 159746.1875 193.029831 157452.59375 230.109268 232023.9375 230.136398 376509.15625 230.149948 523902.34375 230.163589 1888021.0 230.173096 1249748.875 230.211182 255755920.0 230.249283 1453284.375 230.258926 1732575.25 230.273041 643286.3125 230.30011 213948.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016343313 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-3-4-6-9-12(2)14-11-8-5-7-10-13(15)16/h12,14H,3-11H2,1-2H3,(H,15,16) INCHIAUX=RKVSXDKCJQFPLI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343313 SCANS=286 50.79253 5910.613281 51.48547 6335.424316 52.816292 6500.430664 54.633919 6213.306641 55.055321 7171.624512 57.068081 14873.740234 57.07074 170965.984375 57.0728 4135.187988 57.073551 7254.776855 57.551929 19297.832031 69.070641 98958.09375 71.086212 7225.290039 72.984001 7705.982422 73.065453 12804.789062 79.055008 52112.0625 81.437897 7602.294434 86.096977 33859.390625 88.039627 9809.775391 92.552162 14641.038086 96.081207 103350.671875 97.065193 82317.046875 109.165916 8226.022461 114.091553 1790255.0 115.075546 236522.140625 116.970581 7995.689453 119.606888 8221.230469 130.473251 8450.084961 131.034561 8144.140625 132.065231 30098.041016 132.101852 1249435.375 133.101242 12702.69043 148.06012 11244.289062 150.128036 16992.568359 156.69989 7377.633301 170.117401 22625.076172 184.205444 17633.269531 230.137634 52496.082031 230.163498 44701.234375 230.173538 76148.5625 230.211151 9023575.0 230.249176 54408.246094 230.259003 72717.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016343314 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-4-5-6-9-12(2)16-11-8-7-10-14(15(19)20)17-13(3)18/h12,14,16H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1 INCHIAUX=QOGNMHUOONYJPJ-PYMCNQPYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343314 SCANS=287 50.25108 165243.671875 54.0755 187756.09375 57.06813 313395.5625 57.07077 2808005.0 60.04525 233541.953125 67.054848 305397.25 71.807152 360759.875 72.016083 214391.59375 84.081383 25038514.0 84.085312 462057.1875 85.065323 968873.125 86.097008 461542.25 92.55368 802803.625 101.107773 1553264.25 102.091393 422698.59375 105.834106 261203.671875 109.464783 254946.140625 112.075974 975908.5 116.14341 490409.5 126.091377 8528679.0 126.100792 333715.6875 128.107346 528325.3125 129.102249 47232720.0 130.086258 17555430.0 143.997513 241092.21875 144.103073 212865.125 147.104095 175452.390625 147.112701 5902595.5 153.102081 4403946.5 154.086472 926872.0 164.409409 219118.734375 171.112625 3737937.25 172.096619 5722110.5 182.190155 3976730.75 189.12326 20624818.0 200.200577 1457907.75 227.211563 2633248.0 237.156754 209716.46875 245.221939 6185784.0 251.211899 379432.53125 269.223145 761615.875 287.16629 1162999.5 287.232483 172215424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343315 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-4-5-6-9-12(2)16-11-8-7-10-14(15(19)20)17-13(3)18/h12,14,16H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1 INCHIAUX=QOGNMHUOONYJPJ-PYMCNQPYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343315 SCANS=288 56.050529 186339.828125 57.06813 186734.453125 57.070782 2032543.375 57.073372 99770.664062 60.04517 223135.921875 65.411659 92579.578125 71.806557 417826.21875 84.081383 21735312.0 85.065323 837921.8125 86.092484 109477.632812 86.097137 443968.15625 92.552254 159825.828125 101.107758 1239484.5 102.091751 283568.375 108.232246 105989.664062 111.092041 220007.96875 112.075851 831425.375 113.059273 116266.125 114.349716 125145.835938 116.143608 472964.625 119.034157 111782.515625 123.424973 108634.679688 126.091408 8192847.0 128.070786 422006.625 128.10704 571570.75 129.102264 45920300.0 129.122192 294453.3125 130.086227 15346124.0 134.117538 125804.4375 144.102341 224109.34375 145.133316 272182.5 147.100754 194438.09375 147.112671 6462191.5 147.124634 141727.6875 153.102112 4049241.25 154.086182 936119.0 171.11261 3727037.5 172.096588 5488484.5 182.190186 3497492.0 184.206451 189461.953125 189.123215 20025676.0 199.216919 406287.1875 200.200958 1393181.625 215.138412 143518.40625 227.211212 2540325.0 243.241318 163057.96875 245.221985 6455469.5 245.24765 240541.265625 251.212433 318846.65625 269.221832 652188.75 271.475494 121197.382812 287.165985 1099614.0 287.232513 187410048.0 287.28421 890954.125 287.299561 1173787.375 287.358459 145357.4375 287.370148 154588.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016343316 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-4-5-6-9-12(2)16-11-8-7-10-14(15(19)20)17-13(3)18/h12,14,16H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1 INCHIAUX=QOGNMHUOONYJPJ-PYMCNQPYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343316 SCANS=289 57.068321 25261.185547 57.070808 357739.5625 60.04525 66900.328125 70.065536 18874.087891 71.806618 98242.445312 74.024307 22982.888672 78.364609 16974.283203 84.081352 4282767.0 85.065353 167110.6875 86.096779 102349.289062 92.550522 118939.890625 101.107582 289378.8125 102.091751 65657.242188 111.091881 19959.484375 112.076111 130494.78125 116.143509 80391.242188 124.208817 18285.109375 124.802887 19230.365234 126.091377 1472999.75 128.070694 41250.933594 128.10733 115435.015625 129.076614 27161.007812 129.102234 8559058.0 129.122147 60401.308594 130.086227 2837670.75 143.491425 20690.755859 144.102081 35642.390625 145.133743 72185.445312 147.100708 40661.757812 147.112656 1275829.375 147.124863 26036.304688 153.102142 862911.375 154.086227 147684.75 171.112518 776451.1875 171.127213 44306.441406 171.148651 17973.414062 172.081482 30420.021484 172.096588 1173743.75 182.19017 733752.0625 182.206253 31662.007812 184.206543 40718.546875 189.123199 4097975.0 199.216461 73779.210938 200.20047 202078.09375 215.138611 38577.550781 227.211472 563677.8125 227.232773 13898.862305 229.155228 21235.884766 243.242554 58985.0625 245.222046 1210515.125 251.212143 91592.710938 269.221649 177503.890625 287.166046 216198.8125 287.232483 40791272.0 287.28418 195676.703125 287.299683 278022.25 287.318115 98818.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016343317 PEPMASS=234.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C)Cc1ccccc1 INCHI=InChI=1S/C16H27N/c1-4-5-7-10-14(2)17-15(3)13-16-11-8-6-9-12-16/h6,8-9,11-12,14-15,17H,4-5,7,10,13H2,1-3H3 INCHIAUX=OXDDLIDELMNKRO-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343317 SCANS=290 54.750542 47663.707031 57.068089 96945.578125 57.07074 1157070.0 58.554482 152906.859375 65.039299 84282.164062 66.166092 52165.488281 67.538742 51988.234375 68.701439 57613.332031 77.039497 65905.945312 91.043129 169579.078125 91.054718 24663590.0 92.550453 170904.046875 97.214233 55426.636719 105.070396 87153.34375 116.143608 1769591.125 116.149887 33553.351562 119.067993 215802.640625 119.085663 29301718.0 119.103348 187181.359375 125.912651 85147.289062 133.10083 123088.609375 134.096359 118221.554688 134.88739 63720.195312 136.075867 130410.789062 136.103699 61681.441406 136.111908 4317454.0 142.159042 170958.96875 147.116058 72864.960938 189.164246 95490.367188 216.174759 355150.46875 217.19487 72786.96875 234.158096 146854.625 234.172729 366414.84375 234.183075 765952.625 234.221268 63170072.0 234.260391 313130.53125 234.270401 408669.34375 241.420959 76792.664062 248.451187 65242.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016343318 PEPMASS=339.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H30N4O3/c1-4-5-6-7-13(2)19-9-8-16(22)20-15(17(23)24)10-14-11-18-12-21(14)3/h11-13,15,19H,4-10H2,1-3H3,(H,20,22)(H,23,24)/t13?,15-/m0/s1 INCHIAUX=JHEGMMRDRIXFIS-WUJWULDRSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343318 SCANS=291 50.946659 42336.964844 53.024899 118524.5625 56.188221 35778.003906 57.070801 255590.703125 58.06308 41643.4375 58.06596 1522026.0 68.050453 56532.089844 72.044937 53427.460938 72.081573 82357.96875 81.045593 75391.023438 83.060913 200426.078125 84.807747 159668.34375 89.071411 49641.601562 90.055344 121177.71875 92.552017 293311.375 95.06147 184930.8125 96.068443 1076002.75 97.076309 306539.75 107.060753 132700.859375 109.076263 14357766.0 110.07164 190879.625 112.039238 69575.898438 123.091949 80062.015625 124.086967 2289502.0 125.071259 135496.765625 126.102562 3373118.75 128.143326 6981076.5 132.31366 47164.148438 135.05513 137749.125 142.158997 555379.125 150.102417 1536017.0 151.086517 205323.421875 152.081833 416682.3125 153.065628 4638932.0 156.077087 77920.15625 156.174469 201389.125 162.102524 83763.789062 163.085281 48964.59375 166.09726 1057036.875 168.112869 9244717.0 170.092133 13431977.0 170.154053 57607.007812 178.097504 143106.15625 179.128799 363448.875 180.076691 135131.453125 180.112869 2969127.25 187.179871 397510.9375 188.164108 1271597.0 194.078568 68928.570312 194.092209 4247875.5 197.139404 1871253.125 198.087234 72141.328125 202.18013 132181.390625 206.092377 303673.78125 210.087036 46431.734375 212.024094 86659.039062 212.060638 327330.3125 212.102631 51783236.0 213.195618 66856.632812 223.119705 89027.351562 224.057251 112540.054688 224.102585 19344244.0 241.128998 9571327.0 268.200592 139456.84375 277.23703 132319.0 295.248657 560275.875 339.106567 84794.023438 339.153412 484348.125 339.170135 389266.78125 339.238464 70864912.0 339.304535 385952.90625 339.324158 524604.0 339.373016 96701.3125 339.419342 74242.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016343319 PEPMASS=393.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C21H32N2O5/c1-4-5-7-10-15(2)22-17(14-19(24)25)20(26)23-18(21(27)28-3)13-16-11-8-6-9-12-16/h6,8-9,11-12,15,17-18,22H,4-5,7,10,13-14H2,1-3H3,(H,23,26)(H,24,25) INCHIAUX=MROPEBZNSWTZEI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343319 SCANS=292 51.404991 245631.75 57.068138 587598.0625 57.07074 5870010.5 57.07328 508327.65625 67.773613 249839.171875 70.029442 2466281.0 70.066338 374062.375 73.691116 296195.375 80.470573 285785.75 88.039864 44112280.0 91.054626 3803806.5 91.059464 428559.25 92.549141 722116.5 92.554733 694270.125 93.817886 265575.5 98.06076 593879.0 99.117554 601362.5 103.055122 838918.3125 116.07077 6633664.0 116.143539 325489.21875 120.080917 61052104.0 121.064751 3120813.5 130.06485 2875682.5 131.049164 2920697.0 142.15892 5938434.5 147.091354 1193287.375 148.075531 671605.375 157.076447 454877.90625 157.69574 364923.40625 160.860657 338181.53125 163.075272 6444898.0 163.136536 320551.28125 168.138062 1134853.875 172.075348 2730004.75 175.074539 785465.375 175.086411 47892316.0 178.086029 509461.65625 180.068756 914261.0 180.101715 107756824.0 182.059967 1033898.1875 186.113724 1689424.875 186.148682 232980464.0 186.183594 1235594.875 189.102188 2585178.25 190.085938 4071881.75 200.051132 643056.8125 200.070404 25488394.0 203.08136 2088063.0 203.118011 1746283.125 206.116974 611843.5 217.097061 8155354.5 217.116959 695935.5625 218.081161 3940305.75 228.064987 2651327.25 235.107376 69992032.0 242.0802 431338.625 245.091919 9242399.0 245.200699 1081689.375 246.074448 520036.65625 249.123474 396180.28125 260.09137 19550912.0 263.102417 4472850.5 263.13855 5288338.0 273.195892 16654132.0 273.226227 673970.125 277.117981 10948874.0 277.148254 480767.625 278.101013 1101286.0 295.128479 19222134.0 313.484009 365288.5625 333.216675 77044648.0 341.971893 379331.71875 375.227386 1258425.875 393.237732 136328656.0 393.342377 982164.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343320 PEPMASS=393.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C21H32N2O5/c1-4-5-7-10-15(2)22-17(14-19(24)25)20(26)23-18(21(27)28-3)13-16-11-8-6-9-12-16/h6,8-9,11-12,15,17-18,22H,4-5,7,10,13-14H2,1-3H3,(H,23,26)(H,24,25) INCHIAUX=MROPEBZNSWTZEI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343320 SCANS=293 54.89629 273595.625 57.070789 2167357.5 70.029411 1106429.5 88.039864 17082794.0 88.044724 230775.53125 91.054451 1446033.875 92.547997 686131.75 92.554169 1144024.125 97.478447 289239.125 112.937363 263942.3125 116.070686 2301549.75 120.080902 21417472.0 120.087929 193255.421875 121.064598 1340628.875 130.065109 812225.75 131.048782 1012792.3125 142.158936 2453085.5 147.091751 365795.9375 157.065414 288032.96875 163.075027 2953729.25 168.136841 429292.90625 172.075607 831966.4375 175.08638 16763893.0 180.101669 50264736.0 180.809128 275839.28125 182.059219 478232.5 186.055328 308213.4375 186.148666 115859296.0 186.182922 625082.4375 189.10202 901782.25 189.146896 357404.46875 190.085785 1603416.375 200.070267 10119869.0 203.081818 834695.1875 203.117432 573784.8125 206.153671 376307.75 207.157364 849393.9375 217.096603 4049465.75 218.080978 1674377.75 228.065353 1481707.625 235.107407 33490214.0 245.091171 4397543.5 245.202606 401967.96875 249.123947 456015.0625 260.091339 9644922.0 263.103088 2403057.0 263.137604 2654491.25 273.195496 7234319.0 277.118103 6015169.5 278.102875 404921.3125 295.128357 12239069.0 295.161743 612087.25 313.689606 302641.65625 333.216705 42562140.0 375.229553 638585.0625 393.130188 740656.375 393.237701 90661120.0 393.343506 675979.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343321 PEPMASS=325.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-3-4-5-6-12(2)18-8-7-15(21)20-14(16(22)23)9-13-10-17-11-19-13/h10-12,14,18H,3-9H2,1-2H3,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=FQQHCVONFRPCAX-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343321 SCANS=294 50.772839 18556.501953 53.43829 16383.523438 55.019058 34456.714844 56.771439 15521.981445 57.070541 112972.734375 58.063011 25291.876953 58.065941 586007.5625 61.245541 19855.339844 63.814331 15870.592773 64.102928 16550.742188 65.924347 15856.966797 72.045082 73013.960938 75.83474 17255.912109 81.304092 26315.591797 82.053558 59318.820312 83.060989 35056.464844 84.471077 22685.015625 90.055428 444876.8125 92.550133 26212.253906 93.045219 60219.523438 95.060753 237513.546875 110.055794 64811.886719 110.07151 10701654.0 110.077103 222524.234375 110.083427 51295.796875 110.087181 90758.890625 112.087196 70706.921875 116.143356 40013.8125 122.071312 58956.828125 128.143356 3534244.0 134.070984 78782.40625 136.086273 61729.382812 138.065887 211880.625 145.133194 23030.076172 146.070969 40371.710938 148.424423 26138.791016 152.08165 7655356.5 154.096848 31178.417969 156.076584 9056187.0 164.081635 1281532.625 170.153412 50630.101562 176.091064 22331.132812 180.076462 3481720.0 181.1082 162702.265625 182.09259 63679.304688 188.16423 9733251.0 188.199829 68657.25 192.076355 355550.5625 198.087036 12508514.0 198.125305 82892.445312 209.10318 37675.886719 210.08699 4426884.0 227.113327 178409.046875 262.7052 23476.482422 279.218414 29512.300781 307.214508 28921.609375 308.11142 37498.9375 312.322357 25961.982422 325.141174 103802.578125 325.222778 13375890.0 325.253204 196081.453125 325.303162 106232.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016343322 PEPMASS=347.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-3-4-5-6-12(2)18-8-7-15(21)20-14(16(22)23)9-13-10-17-11-19-13/h10-12,14,18H,3-9H2,1-2H3,(H,17,19)(H,20,21)(H,22,23) INCHIAUX=FQQHCVONFRPCAX-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343322 SCANS=295 59.525551 2538.720459 71.979393 3187.604248 71.982819 38156.476562 83.010689 7834.279297 85.018997 22613.085938 86.015419 48751.527344 86.799927 2793.886719 90.97715 119293.046875 92.552879 11022.855469 95.010742 6345.308594 104.99263 5964.398926 110.071342 12497.280273 128.143433 3629.421875 132.05307 20455.410156 133.037247 22045.976562 134.069061 4083.381348 154.001862 2590.140381 158.652115 3091.999268 158.963867 50656.726562 160.047928 260536.25 160.057877 5434.096191 166.807816 2392.22998 174.063599 5242.733887 178.058472 727389.375 188.078613 2927.708008 192.119781 3015.912842 192.13588 13122.060547 201.074539 4157.227539 202.058914 4882.244141 204.073792 4123.981934 207.956802 55090.441406 210.146149 473146.28125 220.068939 171251.75 220.993698 3917.941162 221.988739 5871.255371 222.397659 2626.32666 226.950485 4158.412109 232.068924 428119.84375 285.204224 8392.169922 301.199219 7841.443359 303.213593 6620.11377 329.194824 7923.311035 347.204712 1230007.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343323 PEPMASS=274.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C13H27N3O3/c1-3-4-5-7-10(2)16-11(12(17)18)8-6-9-15-13(14)19/h10-11,16H,3-9H2,1-2H3,(H,17,18)(H3,14,15,19)/t10?,11-/m0/s1 INCHIAUX=MIBIXDYZLLUZHZ-DTIOYNMSSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343323 SCANS=296 50.132938 19957.277344 57.068272 31553.294922 57.070721 762092.9375 61.074661 22214.927734 63.223801 24208.78125 64.295731 42205.476562 67.325111 27080.871094 70.065826 2356284.0 70.068932 32200.681641 73.48864 22559.173828 80.071617 25076.449219 87.092117 47304.476562 92.174103 26879.730469 92.552399 181955.25 97.076424 112764.148438 98.060402 53455.34375 113.071129 5189786.5 114.055077 869526.0 115.086739 1862565.375 116.070763 1107287.375 116.143517 1577071.75 131.081802 49475.3125 133.097321 84004.84375 141.065369 263281.5625 142.049988 119041.351562 159.04924 76263.914062 159.076187 10258757.0 166.68959 33004.621094 168.1745 35735.054688 176.103043 177678.65625 180.354935 28652.253906 185.200806 46128.71875 211.180527 237283.796875 213.19574 1504720.25 213.216232 57768.910156 214.179825 1345703.5 214.200302 61772.796875 228.205093 69568.125 231.187668 21667.265625 231.206299 1527019.5 257.130188 130362.171875 257.185425 18168578.0 274.151031 61299.734375 274.211945 11333497.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343324 PEPMASS=296.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C13H27N3O3/c1-3-4-5-7-10(2)16-11(12(17)18)8-6-9-15-13(14)19/h10-11,16H,3-9H2,1-2H3,(H,17,18)(H3,14,15,19)/t10?,11-/m0/s1 INCHIAUX=MIBIXDYZLLUZHZ-DTIOYNMSSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343324 SCANS=297 51.514599 2088.757812 54.82811 2219.832275 67.271744 2436.141602 74.047348 3545.485352 79.287552 2753.232666 88.03968 14352.475586 89.042877 3932.724609 92.047478 17805.478516 92.058449 3318.413086 92.553299 3452.278564 110.381561 2543.661133 116.070778 2668.426025 118.645927 2574.822021 120.041779 4036.928467 120.080856 61474.6875 121.065407 4744.993652 121.084312 81771.382812 122.068169 4653.320312 122.482674 2478.499756 124.84552 2358.414307 130.064896 5394.662598 131.068512 6478.850586 132.052475 4917.733398 137.067612 2899.338379 138.052399 403389.65625 138.125183 3272.384766 151.047409 7593.40918 152.070328 10298.293945 153.063263 682208.0 153.172119 2458.14502 155.078262 13811.285156 163.074692 4257.271973 164.031876 10426.900391 164.078598 11233.526367 165.054916 2930.453369 172.075012 3420.031006 173.078323 5780.449707 175.086731 15305.875 176.066193 3871.87085 176.089706 38403.976562 180.10144 51755.621094 180.116119 3815.549316 181.058136 106293.148438 181.073639 5572.67627 181.105072 108893.6875 181.121506 3026.154297 183.066193 2620.126221 190.105774 2724.243408 191.08876 8456.888672 198.084732 81559.726562 198.148636 10392.357422 200.070328 9074.19043 201.073654 50002.363281 204.084656 4400.496094 207.183044 28728.521484 209.1987 19361.511719 218.099777 11545.325195 219.084244 4342.648926 235.107651 16244.669922 235.177231 60010.746094 236.110519 92842.335938 236.161148 17168.240234 246.095352 10275.974609 250.188705 42261.121094 251.174911 3263.562988 252.204056 9623.605469 253.161484 5674.833984 253.188217 134150.078125 260.092072 2614.842285 261.095367 36537.765625 278.120636 6460.114258 278.152344 3610.215088 278.183502 86877.375 279.167511 254562.171875 296.128571 13821.938477 296.136658 19398.681641 296.193909 2067825.375 296.263184 13073.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016343325 PEPMASS=261.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-3-4-5-6-10(2)15-9-11(16)7-8-12(14)13(17)18/h10-12,15-16H,3-9,14H2,1-2H3,(H,17,18)/t10?,11?,12-/m0/s1 INCHIAUX=AJBCJJBQGOXYKG-MCIGGMRASA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343325 SCANS=298 53.095451 31698.421875 55.055141 167077.015625 56.05032 155574.0625 57.070709 460751.625 57.073231 47389.070312 65.303291 79953.484375 74.024307 329569.5625 82.065697 3541519.75 83.049858 71741.460938 84.081367 855547.5625 92.548691 74950.328125 92.554657 76486.273438 99.092117 254961.96875 100.066383 46574.039062 100.07605 2967981.25 101.059959 101000.359375 116.143593 1634939.25 117.102158 46066.34375 121.529953 38281.355469 123.100212 38530.207031 127.086639 153538.578125 128.050781 112750.351562 128.070587 16348361.0 128.09024 129699.359375 128.143387 47617.390625 145.096954 1322058.25 145.108444 77018.078125 146.068954 49799.007812 146.081009 2526240.75 146.092758 87659.476562 154.15834 86052.75 154.199432 35454.714844 163.107315 515567.4375 167.836548 36732.128906 172.133301 55442.289062 182.190186 103901.578125 197.200836 202337.03125 198.185028 783932.0 208.171127 45768.355469 215.211563 256171.84375 216.195389 966117.125 225.196152 112131.515625 226.180115 464610.15625 243.206299 3912922.25 244.189743 307051.15625 261.158813 226016.84375 261.172272 160712.640625 261.216797 37529036.0 261.274261 267472.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016343326 PEPMASS=283.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-3-4-5-6-10(2)15-9-11(16)7-8-12(14)13(17)18/h10-12,15-16H,3-9,14H2,1-2H3,(H,17,18)/t10?,11?,12-/m0/s1 INCHIAUX=AJBCJJBQGOXYKG-MCIGGMRASA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343326 SCANS=299 53.779758 8199.827148 73.546577 7771.008301 78.679787 8739.811523 84.056297 7592.078613 85.018753 27388.980469 90.977203 53196.894531 92.551353 18485.244141 134.760834 7868.817383 137.149536 8701.536133 142.15918 48727.34375 148.769852 8755.349609 150.052429 617663.625 150.062454 6462.15625 150.12471 16855.818359 158.963699 10194.517578 166.071259 50561.710938 166.097305 8432.074219 167.078384 29667.701172 168.063004 196196.09375 184.376495 8057.421387 185.088882 25821.478516 196.690735 7871.790527 219.182129 36302.625 220.055222 30954.111328 233.808548 9430.116211 237.19342 98324.03125 239.208328 28234.431641 240.135468 12413.769531 247.177902 127069.8125 248.161667 83089.296875 265.130646 16758.521484 265.188171 3022691.25 266.172607 68759.171875 283.1987 5027644.5 301.208771 12737.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016343327 PEPMASS=261.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-3-4-5-6-10(2)15-12(13(17)18)8-7-11(16)9-14/h10-12,15-16H,3-9,14H2,1-2H3,(H,17,18)/t10?,11?,12-/m0/s1 INCHIAUX=XPGUUJZKWCJMEH-MCIGGMRASA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343327 SCANS=300 53.095451 31698.421875 55.055141 167077.015625 56.05032 155574.0625 57.070709 460751.625 57.073231 47389.070312 65.303291 79953.484375 74.024307 329569.5625 82.065697 3541519.75 83.049858 71741.460938 84.081367 855547.5625 92.548691 74950.328125 92.554657 76486.273438 99.092117 254961.96875 100.066383 46574.039062 100.07605 2967981.25 101.059959 101000.359375 116.143593 1634939.25 117.102158 46066.34375 121.529953 38281.355469 123.100212 38530.207031 127.086639 153538.578125 128.050781 112750.351562 128.070587 16348361.0 128.09024 129699.359375 128.143387 47617.390625 145.096954 1322058.25 145.108444 77018.078125 146.068954 49799.007812 146.081009 2526240.75 146.092758 87659.476562 154.15834 86052.75 154.199432 35454.714844 163.107315 515567.4375 167.836548 36732.128906 172.133301 55442.289062 182.190186 103901.578125 197.200836 202337.03125 198.185028 783932.0 208.171127 45768.355469 215.211563 256171.84375 216.195389 966117.125 225.196152 112131.515625 226.180115 464610.15625 243.206299 3912922.25 244.189743 307051.15625 261.158813 226016.84375 261.172272 160712.640625 261.216797 37529036.0 261.274261 267472.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016343328 PEPMASS=283.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-3-4-5-6-10(2)15-12(13(17)18)8-7-11(16)9-14/h10-12,15-16H,3-9,14H2,1-2H3,(H,17,18)/t10?,11?,12-/m0/s1 INCHIAUX=XPGUUJZKWCJMEH-MCIGGMRASA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343328 SCANS=301 53.779758 8199.827148 73.546577 7771.008301 78.679787 8739.811523 84.056297 7592.078613 85.018753 27388.980469 90.977203 53196.894531 92.551353 18485.244141 134.760834 7868.817383 137.149536 8701.536133 142.15918 48727.34375 148.769852 8755.349609 150.052429 617663.625 150.062454 6462.15625 150.12471 16855.818359 158.963699 10194.517578 166.071259 50561.710938 166.097305 8432.074219 167.078384 29667.701172 168.063004 196196.09375 184.376495 8057.421387 185.088882 25821.478516 196.690735 7871.790527 219.182129 36302.625 220.055222 30954.111328 233.808548 9430.116211 237.19342 98324.03125 239.208328 28234.431641 240.135468 12413.769531 247.177902 127069.8125 248.161667 83089.296875 265.130646 16758.521484 265.188171 3022691.25 266.172607 68759.171875 283.1987 5027644.5 301.208771 12737.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016343329 PEPMASS=243.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCCNC(C)=O INCHI=InChI=1S/C14H30N2O/c1-4-5-7-10-13(2)15-11-8-6-9-12-16-14(3)17/h13,15H,4-12H2,1-3H3,(H,16,17) INCHIAUX=ZMZKHAWDYKZWIC-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343329 SCANS=302 54.602081 138091.15625 57.070709 2598514.75 57.073238 222164.03125 60.045139 579988.375 60.809639 514206.59375 69.070686 468638.21875 72.04509 4089071.5 74.728943 168340.609375 86.096939 21833174.0 92.551369 671743.75 103.123329 706566.1875 116.143356 364952.4375 128.106964 49753520.0 145.133362 45698940.0 171.149719 285184.53125 184.205704 2987681.5 193.442535 201348.609375 197.567108 189133.796875 243.19072 1308342.875 243.202393 1277651.0 243.242661 240605232.0 243.294708 1485377.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343330 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-4-5-6-7-9(2)13-11(12(15)16)8-17-10(3)14/h9,11,13H,4-8H2,1-3H3,(H,15,16)/t9?,11-/m0/s1 INCHIAUX=VGQHZHCZBXDFSS-UMJHXOGRSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343330 SCANS=303 50.331841 27315.074219 50.803768 29926.548828 51.087681 29145.177734 57.070751 2621415.25 57.072861 52107.21875 57.073608 101907.21875 60.045212 792612.9375 67.714561 35968.296875 70.02951 168977.078125 84.044907 150084.984375 86.097267 43952.472656 87.100113 50448.285156 88.028809 63985.4375 88.039848 12970252.0 88.050949 61696.253906 88.07283 36524.164062 92.552254 148252.46875 102.048286 57271.464844 102.055313 1652804.25 102.060333 37789.472656 106.050194 9590436.0 116.1436 110099.117188 130.049881 4006129.5 130.112686 49752.148438 131.033875 2236170.0 131.043915 75643.554688 131.115463 50532.9375 148.060272 10962797.0 174.221695 38426.527344 186.148697 6726310.5 200.164215 433361.875 204.158981 402829.125 216.846664 45884.109375 246.169678 17343660.0 246.220901 65195.460938 246.22583 72357.164062 246.252075 979172.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343331 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-4-5-6-7-9(2)13-11(12(15)16)8-17-10(3)14/h9,11,13H,4-8H2,1-3H3,(H,15,16)/t9?,11-/m0/s1 INCHIAUX=VGQHZHCZBXDFSS-UMJHXOGRSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343331 SCANS=304 57.070751 5970075.5 57.073589 248928.3125 60.045219 1989060.625 60.048038 201341.625 62.936489 100773.953125 68.205872 94293.015625 70.029556 243737.5 75.513329 114586.625 84.045036 238908.78125 86.933273 99102.226562 88.039864 28610102.0 88.050919 140608.9375 92.551689 258800.515625 102.055367 3408903.0 103.039413 107656.84375 106.050194 22405206.0 116.143501 231568.78125 130.049881 9598811.0 131.026398 91578.8125 131.033905 5170156.0 131.043854 279172.25 132.643356 109942.96875 148.051224 453155.96875 148.060272 26550366.0 186.148697 16516924.0 200.164505 1251099.25 204.159012 963752.875 246.117981 307365.46875 246.169693 43821356.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343332 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(O)c1ccccc1 INCHI=InChI=1S/C15H25NO/c1-3-4-6-9-13(2)16-12-15(17)14-10-7-5-8-11-14/h5,7-8,10-11,13,15-17H,3-4,6,9,12H2,1-2H3 INCHIAUX=OIQHNZKCDGKBLM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343332 SCANS=305 50.488628 223790.4375 54.546761 567951.25 55.926949 321004.625 57.068111 685617.6875 57.070728 6889475.5 57.073021 248123.8125 62.58683 284832.03125 64.100487 234753.359375 67.253082 280980.5 91.054459 1481815.75 92.551407 1517315.0 93.070267 1104799.125 97.471481 293854.0625 103.054512 2991289.25 105.070137 562606.0625 108.856773 284536.34375 119.049133 786406.5 120.058121 495277.65625 120.062737 1682129.125 120.080887 269502624.0 120.094856 1536518.5 120.0989 1451046.75 138.090958 367697.84375 148.111847 6633712.0 151.075165 19655590.0 151.08754 633764.1875 167.043304 286054.46875 203.98735 345986.53125 217.330551 293026.28125 218.14653 1060867.75 218.190033 193008976.0 218.223862 933816.0625 218.234222 1269316.875 223.40593 381509.84375 236.165741 10739896.0 236.20047 94004464.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343333 PEPMASS=240.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C9H22NO4P/c1-3-4-5-6-9(2)10-7-8-14-15(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13) INCHIAUX=ZHOIBIRMMZEBPQ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343333 SCANS=306 57.070549 11250.09668 59.685242 1620.66394 69.265633 1699.911255 77.225014 1879.148682 79.666023 1822.351929 86.090858 1878.171387 91.076118 1956.273315 92.551277 5529.688477 105.070152 5095.540527 114.218628 1927.204712 126.127136 2284.935791 142.026291 8258.300781 142.158859 989535.5625 142.181625 5214.994141 175.758224 2255.148682 180.554047 2644.616211 181.073166 7273.591309 182.047882 2150.428223 199.775253 2309.151367 240.087601 7406.706543 240.135422 241644.828125 240.174942 14397.717773 240.268295 3945.516357 241.129456 4206.626465 246.557922 1899.88623 END IONS BEGIN IONS TITLE=CCMSLIB00016343334 PEPMASS=240.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C9H22NO4P/c1-3-4-5-6-9(2)10-7-8-14-15(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13) INCHIAUX=ZHOIBIRMMZEBPQ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343334 SCANS=307 50.231949 1910.938721 57.070679 18916.878906 64.217484 2016.963501 75.238319 2135.864014 92.551811 6682.966797 105.070229 4777.796387 119.085091 2883.98584 125.642982 2080.145752 132.073288 2010.295776 136.11232 5563.072266 142.026169 10455.476562 142.129623 3825.693115 142.135529 11506.073242 142.158905 1839228.25 181.058304 3705.709961 240.060333 73272.585938 240.082291 2476.866943 240.135422 457531.28125 240.174927 12303.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016343335 PEPMASS=240.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C9H22NO4P/c1-3-4-5-6-9(2)10-7-8-14-15(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13) INCHIAUX=ZHOIBIRMMZEBPQ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343335 SCANS=308 54.751591 3053.773682 57.070721 75928.320312 57.073311 7573.762207 60.033329 3818.605713 88.950378 3771.312988 92.551598 6427.479004 94.594093 4161.109375 124.131416 4677.513672 129.43634 5671.526855 142.026215 35814.496094 142.115433 8281.234375 142.123184 7461.359863 142.13591 29952.695312 142.140808 28995.099609 142.158951 5398739.0 142.182434 35264.109375 142.208282 7853.543945 153.005188 4757.848145 159.885986 4839.757812 183.879791 4697.083496 240.135529 1312747.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343336 PEPMASS=262.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C9H22NO4P/c1-3-4-5-6-9(2)10-7-8-14-15(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13) INCHIAUX=ZHOIBIRMMZEBPQ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343336 SCANS=309 55.262691 13143.914062 57.070801 55638.429688 67.729309 14046.926758 71.982628 17209.048828 74.750938 15806.595703 80.1717 15308.393555 82.383453 15782.675781 85.019051 33927.140625 90.97718 67727.015625 92.54982 48863.277344 96.231819 13488.933594 114.146599 13566.477539 120.948608 23711.535156 120.966209 5198485.0 120.984306 41883.449219 138.976303 86568.4375 142.13623 47337.191406 142.158905 8374679.5 158.963867 18632.164062 160.714172 16698.964844 161.992188 26446.845703 164.141174 70135.6875 207.95639 24816.255859 262.117462 1100086.375 262.220123 93726.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016343337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22NO6P/c1-3-4-5-6-8(2)11-9(10(12)13)7-17-18(14,15)16/h8-9,11H,3-7H2,1-2H3,(H,12,13)(H2,14,15,16)/t8?,9-/m0/s1 INCHIAUX=RGGVAUAFPPFUFX-GKAPJAKFSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:2355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343337 SCANS=310 57.06826 24052.578125 57.070702 704496.9375 70.029411 135568.203125 70.065857 51992.484375 84.081177 18285.326172 88.028412 57520.386719 88.039818 6889167.5 90.769211 18574.267578 92.551987 59952.980469 107.00663 23191.416016 108.426163 17567.212891 126.11055 17733.712891 129.138687 18230.777344 133.405792 17158.474609 139.662933 18624.892578 140.01088 32717.429688 140.143204 156618.890625 168.138123 86294.703125 171.144806 16654.869141 174.810287 16101.232422 186.016174 247153.359375 186.084427 36493.785156 186.113953 159321.0625 186.121979 121884.992188 186.135773 327887.8125 186.148636 21026804.0 186.183426 102775.0625 238.119537 77587.585938 284.125183 2815375.5 300.452667 18713.388672 307.743469 18903.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016343338 PEPMASS=306.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22NO6P/c1-3-4-5-6-8(2)11-9(10(12)13)7-17-18(14,15)16/h8-9,11H,3-7H2,1-2H3,(H,12,13)(H2,14,15,16)/t8?,9-/m0/s1 INCHIAUX=RGGVAUAFPPFUFX-GKAPJAKFSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:2388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343338 SCANS=311 51.818951 1858.059204 52.032181 1612.760498 55.86676 1948.353394 57.070541 2154.919189 65.921089 2138.371826 71.312073 2049.533203 72.90419 1896.388672 73.212341 2275.629639 83.65107 2040.172974 86.13343 1976.970215 88.039864 14534.90918 92.549477 3309.105469 119.951134 2057.259277 120.966171 304700.65625 138.976227 10083.266602 142.158936 7634.958008 152.140808 11142.571289 164.140717 37158.726562 180.136459 3059.1875 181.516342 2150.290039 182.151321 22887.880859 186.148621 28211.957031 194.657806 2406.598633 197.567886 2391.921387 199.311279 2398.249023 204.174255 3484.812256 208.130447 587991.5 226.140839 2718.371338 226.192062 2262.641113 306.106689 34525.863281 306.243713 4510.36377 END IONS BEGIN IONS TITLE=CCMSLIB00016343339 PEPMASS=298.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C11H24NO6P/c1-4-5-6-7-8(2)12-10(11(13)14)9(3)18-19(15,16)17/h8-10,12H,4-7H2,1-3H3,(H,13,14)(H2,15,16,17)/t8?,9-,10+/m1/s1 INCHIAUX=KTGFDFSFYNPZIJ-XVBQNVSMSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:2233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343339 SCANS=312 50.040249 60475.78125 53.47126 15503.136719 56.0476 38437.757812 56.050339 731674.125 57.034351 26544.152344 57.068432 14403.342773 57.070709 550812.625 57.072819 21740.974609 57.696331 16064.530273 63.98476 16532.029297 74.024498 17904.302734 74.060867 25815.798828 76.306641 18370.191406 84.044937 232860.828125 86.64119 18021.300781 92.548233 30170.824219 92.553558 47803.816406 102.055298 5628660.0 116.38929 18053.228516 127.458763 18755.501953 130.086334 57387.617188 151.977783 17291.425781 154.146118 32527.048828 154.158844 603621.9375 154.168579 16434.048828 168.955322 16898.464844 182.153625 420481.59375 200.032837 30455.333984 200.114716 60936.167969 200.125992 169473.546875 200.133667 180138.3125 200.164276 23829806.0 200.195236 102207.117188 200.203003 170456.71875 200.21402 54862.824219 200.235703 25724.152344 203.601288 23823.271484 252.1362 52543.179688 277.438446 19996.785156 298.105316 34922.242188 298.140808 1540657.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343340 PEPMASS=320.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C11H24NO6P/c1-4-5-6-7-8(2)12-10(11(13)14)9(3)18-19(15,16)17/h8-10,12H,4-7H2,1-3H3,(H,13,14)(H2,15,16,17)/t8?,9-,10+/m1/s1 INCHIAUX=KTGFDFSFYNPZIJ-XVBQNVSMSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:2209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343340 SCANS=313 52.25037 2838.671875 54.083481 3090.178223 55.272179 2904.100098 55.53558 6797.602051 56.050289 9644.070312 56.607609 2869.930664 57.07056 8656.526367 58.065781 3483.401855 62.35952 3199.856934 92.550369 9203.939453 102.055222 73411.828125 120.966202 163834.5625 124.037331 4928.782227 124.172127 3893.96875 138.977097 3860.239502 139.686783 4249.637207 154.158661 6136.286621 156.17482 19360.066406 166.156479 134799.390625 166.167786 2531.991455 172.168488 4786.682617 174.12709 4824.197754 178.156311 130722.875 182.154892 8190.189941 194.151184 34892.3125 196.167038 439120.59375 200.164246 317218.0 222.100906 19374.212891 222.146133 3403575.5 222.181168 15262.782227 222.191574 21046.548828 240.156326 13566.047852 263.173889 5372.524902 274.115906 5792.48584 320.122803 278702.90625 320.162689 5128.856445 320.203583 5484.883301 END IONS BEGIN IONS TITLE=CCMSLIB00016343341 PEPMASS=360.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C16H26NO6P/c1-3-4-5-6-12(2)17-15(16(18)19)11-13-7-9-14(10-8-13)23-24(20,21)22/h7-10,12,15,17H,3-6,11H2,1-2H3,(H,18,19)(H2,20,21,22)/t12?,15-/m0/s1 INCHIAUX=YOHVIMYZDIVRDE-CVRLYYSRSA-N PUBMED=2-Heptanone_Amine_batch3_P3_E2.mzML:scan:2179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343341 SCANS=314 56.438332 1726.95813 57.07053 7005.508301 61.343269 2009.400757 63.949829 1787.433105 67.875328 1847.893921 70.482803 2324.438477 70.813332 2416.026611 73.440376 2112.127197 80.413719 1906.49707 91.054153 2319.536377 105.491989 2129.754883 111.043404 2168.881348 116.14415 3165.825439 118.065224 14972.868164 121.426231 2216.749268 136.074677 5600.930176 142.071564 2357.211182 163.07486 2468.177002 199.015457 50813.605469 213.088577 2590.475342 216.041794 459544.6875 217.026138 17480.376953 227.01062 6509.936523 234.029953 3680.456299 234.052612 12331.71875 245.020462 27469.189453 262.046997 91413.15625 263.032715 3599.682617 280.057709 12471.029297 314.151337 10458.351562 336.247681 2587.313232 348.437012 2899.988037 360.156525 105755.28125 360.327576 4632.134277 END IONS BEGIN IONS TITLE=CCMSLIB00016343342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-12(20)19-14(16(21)22)9-5-6-10-18-15(17(23)24)11-13-7-3-2-4-8-13/h2-4,7-8,14-15,18H,5-6,9-11H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t14-,15?/m0/s1 INCHIAUX=MPIVZQDVZKXNHT-MLCCFXAWSA-N PUBMED=Phenylpyruvate_Amine_batch3_P3_F4.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343342 SCANS=315 52.683071 1754.391968 72.405983 2071.966309 86.097076 2429.422119 88.039787 13023.227539 90.164001 1976.977051 92.55159 4903.456543 103.30732 2447.570312 108.943787 1980.625854 110.094566 2177.124023 112.075691 6418.289062 112.512581 2446.151123 120.081039 15176.483398 129.049896 2060.670166 130.086197 163206.796875 130.094391 2410.832275 162.091049 4489.26709 175.086014 4365.890137 180.101791 32652.929688 217.133316 30010.412109 235.106628 3836.734375 250.654816 2487.957031 251.046814 2371.26416 277.154144 54920.265625 278.171234 3543.508057 296.180756 3817.403809 337.175262 54455.667969 END IONS BEGIN IONS TITLE=CCMSLIB00016343343 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-12(20)19-14(16(21)22)9-5-6-10-18-15(17(23)24)11-13-7-3-2-4-8-13/h2-4,7-8,14-15,18H,5-6,9-11H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t14-,15?/m0/s1 INCHIAUX=MPIVZQDVZKXNHT-MLCCFXAWSA-N PUBMED=Phenylpyruvate_Amine_batch3_P3_F4.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343343 SCANS=316 52.840118 1701.933472 59.410011 1891.880737 86.097214 2405.189209 88.039787 15695.775391 91.054451 2032.629395 92.553146 3955.23999 112.075897 7689.115234 120.080902 20562.521484 130.086288 111443.617188 130.094543 2121.049072 146.801392 2365.017334 149.018448 10488.011719 175.086456 6184.677734 180.101715 18806.582031 189.137985 3984.979004 196.67247 2166.636719 200.069901 4026.200439 217.133453 28820.958984 227.960129 3210.554443 231.008774 2330.538574 235.106339 3308.517334 277.155365 16065.716797 325.54895 2059.064941 337.173218 13519.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016343344 PEPMASS=359.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H24N2O5/c1-12(20)19-14(16(21)22)9-5-6-10-18-15(17(23)24)11-13-7-3-2-4-8-13/h2-4,7-8,14-15,18H,5-6,9-11H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t14-,15?/m0/s1 INCHIAUX=MPIVZQDVZKXNHT-MLCCFXAWSA-N PUBMED=Phenylpyruvate_Amine_batch3_P3_F4.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343344 SCANS=317 59.599018 1805.600098 59.975182 1783.656006 92.551392 3136.647217 98.45665 2074.246338 115.557678 2165.046875 161.562958 2804.287598 202.083511 63875.664062 207.534241 2310.383789 256.093475 13394.003906 258.143555 12234.171875 279.730164 2442.459961 299.135437 7986.798828 300.083374 22137.423828 341.145203 5985.031738 359.156799 121214.976562 359.203094 3441.777832 END IONS BEGIN IONS TITLE=CCMSLIB00016343345 PEPMASS=212.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO5P/c1-2-5(6(8)9)7-3-4-13(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12) INCHIAUX=UVIGYDZXPPUBQF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343345 SCANS=318 56.048309 3201.366943 56.050739 9017.842773 58.065979 5989.546387 70.065598 14177.229492 80.974419 6324.063477 81.034073 5837.902344 84.081352 36100.960938 85.089462 3876.405762 88.076347 3656.068115 89.978104 2629.330078 91.054543 2499.826172 92.550484 10098.0 97.005081 5222.53125 108.011551 218353.234375 108.02092 37389.75 109.005341 13656.987305 112.863098 2795.847412 116.070679 12696.325195 138.031586 4281.53125 148.04213 21013.552734 148.052109 34998.132812 165.999451 5351.70752 166.007889 5590.132324 166.016037 10631.533203 166.024109 32414.169922 166.03009 18417.636719 166.053024 3057652.0 166.063614 1251853.5 166.084763 23619.441406 166.091202 22404.794922 166.099411 8410.181641 190.271729 3234.646729 212.059219 323236.5625 212.144669 2522.009521 212.162888 4228.342773 212.237411 7894.16748 END IONS BEGIN IONS TITLE=CCMSLIB00016343346 PEPMASS=234.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO5P/c1-2-5(6(8)9)7-3-4-13(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12) INCHIAUX=UVIGYDZXPPUBQF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343346 SCANS=319 54.58567 1660.967896 55.166328 1692.379028 65.38916 2009.080078 86.525833 1732.638306 92.550148 3617.838379 94.192291 1753.860229 105.070213 25265.615234 106.368896 1708.096924 115.92659 2135.325928 122.096458 8284.355469 130.002777 13830.417969 130.086166 5704.672363 130.986572 3648.157227 131.089554 4650.53125 136.043106 2596.216309 136.11261 2287.425781 147.116791 2228.794922 148.013275 78989.359375 148.027542 3597.037598 148.03891 39429.433594 150.091248 7201.424805 170.034134 18116.6875 175.09581 1804.071045 178.086105 22695.966797 178.121521 10514.932617 188.044647 201252.421875 188.127838 10408.241211 188.142853 4342.529297 206.06279 2038.489746 206.080688 13715.855469 212.607178 1982.533203 216.039825 3662.325684 234.029984 4779.568359 234.050186 332346.3125 234.075546 49540.980469 234.128952 4311.915527 234.150314 14679.671875 234.185715 7208.568848 234.2211 59734.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016343347 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-9(11(14)15)13-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3,(H,14,15)(H,16,17) INCHIAUX=OHQCXRBJLOHLKX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343347 SCANS=320 57.07066 2754.189209 58.063061 2685.99707 58.065971 85737.882812 67.197403 1943.633911 71.328651 2278.290039 77.039284 3432.372559 79.050087 3345.368652 79.054802 62064.507812 83.159378 2274.200439 91.054848 4784.386719 92.549156 4524.984375 92.554764 4915.274414 95.049568 17329.029297 104.070923 375664.09375 106.065422 14741.255859 107.049423 229468.25 107.698563 2377.092529 121.064758 4419.308105 131.085495 12492.786133 135.022537 9363.649414 135.027786 5973.967773 135.043945 1200048.25 135.065323 7780.59375 137.059143 8322.140625 139.038788 10378.765625 146.087463 7847.518555 146.096252 448209.84375 151.062515 12139.750977 152.070801 9132.181641 153.054886 12322.40625 164.107086 12780.241211 174.091553 2440.250977 175.074661 3550.35791 176.07077 3289.479248 181.049072 4908.989258 192.065659 12060.749023 192.073303 10369.946289 192.101639 1803591.0 192.137634 11211.448242 221.133408 3707.207275 238.106934 402284.625 238.144821 3434.026855 238.227264 9629.34082 END IONS BEGIN IONS TITLE=CCMSLIB00016343348 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-9(11(14)15)13-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3,(H,14,15)(H,16,17) INCHIAUX=OHQCXRBJLOHLKX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343348 SCANS=321 58.063049 2143.096191 58.06596 52348.65625 64.352882 1865.566895 70.065788 16534.267578 72.395447 1924.339233 74.137154 2252.528564 77.039207 2348.351318 79.054779 42667.195312 88.07618 23307.904297 91.05471 7007.029297 92.550209 10409.704102 95.049271 11262.643555 100.111961 2243.246094 104.0709 284019.40625 106.065697 12993.946289 107.049377 167095.0 110.290024 2269.332275 116.070763 74467.648438 126.51358 2586.098877 131.085526 5901.632812 135.04393 850100.5625 146.096252 279599.6875 150.154129 2552.440186 151.062698 45244.476562 153.054413 10590.949219 153.281662 1969.096069 158.435181 2444.090088 164.107071 7799.342285 192.065231 8257.582031 192.073441 4266.384766 192.101624 1115683.375 192.137589 8138.019043 194.164703 5532.380371 196.034241 67336.226562 197.037674 224354.765625 197.056763 4030.57251 238.106918 233104.078125 238.157745 3273.968506 238.226822 11675.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016343349 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-9(11(14)15)13-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3,(H,14,15)(H,16,17) INCHIAUX=OHQCXRBJLOHLKX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343349 SCANS=322 51.727982 4205.973633 53.05434 4721.902344 57.33025 4714.21582 58.063049 5948.265137 58.06599 209194.796875 58.068439 3521.671875 63.024109 6501.227051 67.751968 4668.036621 79.05484 162569.0 91.054733 12447.625977 92.550774 14786.078125 95.049591 30470.603516 101.304001 5605.757812 104.07093 956811.375 106.065331 30771.03125 107.049431 617701.75 107.060059 8348.570312 119.086098 5276.17334 131.085632 32878.746094 135.004288 6058.107422 135.022537 25659.005859 135.027634 13291.462891 135.043961 3049173.0 135.065262 17795.335938 146.087433 18708.726562 146.096268 948624.125 146.120575 7756.929199 153.054443 34171.21875 157.340286 6103.647461 164.106812 27658.892578 191.977661 7096.152832 192.065414 29276.136719 192.073563 22330.998047 192.101654 3828053.0 192.137711 22486.847656 201.436737 4975.830078 211.327209 6768.699219 238.10701 833836.75 238.2267 11469.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016343350 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-9(11(14)15)13-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3,(H,14,15)(H,16,17) INCHIAUX=OHQCXRBJLOHLKX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343350 SCANS=323 72.337738 1811.2146 92.548347 2085.937744 92.553307 3417.82666 95.049568 1950.59729 96.081009 6138.240723 101.098686 1818.876831 102.055077 1987.588379 103.586517 1892.292236 105.070023 5226.869629 114.091461 3351.825195 116.071037 2012.831421 120.065613 2500.357178 126.052513 66707.046875 129.030762 6069.695312 142.085983 30904.263672 144.064774 2114.383545 145.083984 5487.96582 157.025528 12147.325195 160.096451 5057.686523 174.091431 4058.38916 174.947021 2067.03833 175.034973 2072.279541 175.09433 6116.629395 204.139343 2087.942383 228.205521 2290.071289 243.158432 2390.556885 260.088654 61766.582031 260.112213 5457.071289 260.184082 4358.213379 260.240875 17513.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016343351 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-2-9(11(14)15)13-10(12(16)17)8-6-4-3-5-7-8/h3-7,9-10,13H,2H2,1H3,(H,14,15)(H,16,17) INCHIAUX=OHQCXRBJLOHLKX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343351 SCANS=324 92.552948 5568.83252 96.081078 3309.538086 102.055206 2296.304932 105.070129 4502.272461 114.091629 2705.871338 115.730591 2041.826294 115.842117 1835.751953 126.052559 68620.820312 129.031097 7376.969238 142.086395 26330.449219 144.080383 2748.676514 145.084976 2085.717285 157.026016 11309.798828 160.096619 7294.694824 171.945129 2792.112793 174.09111 3579.879395 175.036148 1759.233887 175.094803 4549.50293 191.976898 2374.476807 200.163574 2611.577881 204.137146 2250.852539 216.154816 2254.22168 260.088898 60087.378906 260.112366 5019.877441 260.182648 8497.961914 260.239838 22480.435547 261.647003 2176.019775 END IONS BEGIN IONS TITLE=CCMSLIB00016343352 PEPMASS=277.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]c2ccc(OC)cc12)C(=O)O INCHI=InChI=1S/C15H20N2O3/c1-3-13(15(18)19)16-7-6-10-9-17-14-5-4-11(20-2)8-12(10)14/h4-5,8-9,13,16-17H,3,6-7H2,1-2H3,(H,18,19) INCHIAUX=VEYWXQJARWZLOD-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343352 SCANS=325 59.122181 8016.025391 59.337181 7258.48291 64.647034 8177.956055 70.065758 18602.359375 71.538239 7362.077148 78.429459 8774.369141 80.402237 7608.518555 88.076157 33344.382812 92.547974 29927.941406 92.554611 39212.898438 94.210403 8007.839355 115.054199 13651.017578 116.070824 102538.484375 117.069763 11072.558594 130.065765 37118.921875 131.072769 56431.261719 132.065598 34195.574219 142.064728 19634.623047 142.086166 15924.344727 143.072815 108573.320312 144.080765 42319.570312 146.096558 20395.798828 147.068237 10482.59082 147.080292 15101.00293 148.075348 117509.585938 153.215088 8619.402344 159.057693 8145.90918 159.067673 402536.625 160.075912 39539.746094 162.091171 1130386.125 174.032272 14089.62793 174.059586 102503.921875 174.066574 63503.539062 174.091202 16202561.0 174.12291 100077.109375 231.148422 16825.160156 260.123779 8698.654297 277.15387 411834.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343353 PEPMASS=277.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]c2ccc(OC)cc12)C(=O)O INCHI=InChI=1S/C15H20N2O3/c1-3-13(15(18)19)16-7-6-10-9-17-14-5-4-11(20-2)8-12(10)14/h4-5,8-9,13,16-17H,3,6-7H2,1-2H3,(H,18,19) INCHIAUX=VEYWXQJARWZLOD-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343353 SCANS=326 50.890461 10549.272461 60.375599 14428.18457 61.56374 10749.735352 65.27636 11118.21582 67.467583 12962.308594 70.065666 47386.570312 76.219276 13458.045898 88.076134 60887.820312 92.548462 26697.330078 92.554367 29497.712891 105.070038 43693.519531 115.054558 19212.972656 116.070839 239564.40625 117.069763 32105.322266 117.86602 16258.393555 122.096413 51706.582031 129.069946 18238.318359 130.064621 74337.445312 130.086121 21752.228516 131.072845 103998.273438 132.065308 88517.53125 142.06488 42793.503906 142.085922 36104.324219 143.072662 232259.015625 144.081039 95927.875 146.096451 33181.449219 147.067535 28152.662109 147.079514 32790.394531 148.075439 218054.859375 159.067703 860130.625 159.081329 26329.951172 160.075668 302013.5625 161.034607 14100.390625 162.091156 2377134.75 172.980759 24416.384766 173.083481 29395.154297 174.032852 39448.550781 174.059402 211343.140625 174.091217 33824624.0 174.122604 202150.75 174.13179 99269.28125 174.140732 48985.640625 260.12796 86624.875 277.154022 750523.625 277.185669 16548.744141 281.810944 14596.729492 END IONS BEGIN IONS TITLE=CCMSLIB00016343354 PEPMASS=217.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-7(8(14)15)12-5-3-4-6-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13) INCHIAUX=QCAXEYAMVUICKS-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343354 SCANS=327 53.486778 2496.81958 54.2906 10266.660156 55.055309 4109.382812 57.02795 2983.238037 60.05645 249492.328125 68.197273 2729.764648 70.066093 6608.638184 72.056358 4172.02832 72.077362 5297.036133 72.081467 205255.015625 72.085617 6567.5625 77.786743 3108.496338 80.948624 4943.178711 84.081757 3368.888184 87.080353 2910.794678 90.977112 4994.507324 92.547623 5733.748047 92.553886 14846.011719 97.070053 6931.345703 97.076408 159353.15625 107.966858 4856.955566 112.112297 728465.625 114.081741 4824.285156 114.086273 11185.605469 114.102768 2203661.25 114.115593 12745.668945 114.119202 13305.204102 114.124313 5560.608887 116.070511 3358.161865 116.528847 2941.418457 129.138428 6211.605469 129.704391 3395.284424 131.129044 627535.875 148.982605 5432.717285 149.018372 198637.0 149.03653 4597.84668 150.960754 3422.861816 154.133682 35801.464844 155.117889 44097.414062 158.082977 4230.88916 158.117355 2001808.375 158.143829 11967.822266 171.160126 49048.136719 172.143921 15635.670898 175.143204 6824.697754 176.02916 3403.584717 176.06572 8647.070312 182.128433 20341.919922 199.155884 5309.016602 200.139114 352847.34375 214.573441 3678.006592 217.085175 6669.403809 217.108917 10605.37207 217.165588 3872339.5 217.208557 25023.417969 233.169189 3251.351318 END IONS BEGIN IONS TITLE=CCMSLIB00016343355 PEPMASS=239.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-7(8(14)15)12-5-3-4-6-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13) INCHIAUX=QCAXEYAMVUICKS-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343355 SCANS=328 51.457821 2765.774414 58.199989 2869.621826 63.041031 2719.479004 66.459412 3053.5625 67.596222 2739.354004 72.081413 29395.730469 77.485802 2970.463867 85.941162 3496.476318 90.977097 10188.325195 92.552177 6589.926758 97.07653 25771.509766 101.371803 4209.537598 107.049393 3692.749023 109.386597 3360.62207 111.089638 5316.923828 114.102791 971939.5625 120.68335 3069.617676 126.052628 50537.507812 134.094009 17090.353516 135.044113 13827.106445 136.084412 414216.65625 139.039307 17671.072266 151.12027 4293.025391 152.070389 74221.953125 152.118454 18642.425781 153.110901 405695.59375 157.444931 3346.289795 170.958878 6355.564453 170.969574 235500.875 170.984863 5214.176758 180.099258 458445.25 181.049286 40969.527344 193.105087 7294.616211 193.142548 11405.522461 197.126068 30093.361328 198.076111 33084.089844 198.124802 15333.990234 204.11058 39030.09375 221.136734 7256.240723 222.121124 25401.923828 233.561279 3464.887207 239.097748 9575.889648 239.147476 1586206.75 239.186478 7689.834961 239.196426 8791.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016343356 PEPMASS=217.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-7(8(14)15)13-9(11)12-6-4-3-5-10/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13) INCHIAUX=ALQNRUKCKNJMBH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343356 SCANS=329 53.486778 2496.81958 54.2906 10266.660156 55.055309 4109.382812 57.02795 2983.238037 60.05645 249492.328125 68.197273 2729.764648 70.066093 6608.638184 72.056358 4172.02832 72.077362 5297.036133 72.081467 205255.015625 72.085617 6567.5625 77.786743 3108.496338 80.948624 4943.178711 84.081757 3368.888184 87.080353 2910.794678 90.977112 4994.507324 92.547623 5733.748047 92.553886 14846.011719 97.070053 6931.345703 97.076408 159353.15625 107.966858 4856.955566 112.112297 728465.625 114.081741 4824.285156 114.086273 11185.605469 114.102768 2203661.25 114.115593 12745.668945 114.119202 13305.204102 114.124313 5560.608887 116.070511 3358.161865 116.528847 2941.418457 129.138428 6211.605469 129.704391 3395.284424 131.129044 627535.875 148.982605 5432.717285 149.018372 198637.0 149.03653 4597.84668 150.960754 3422.861816 154.133682 35801.464844 155.117889 44097.414062 158.082977 4230.88916 158.117355 2001808.375 158.143829 11967.822266 171.160126 49048.136719 172.143921 15635.670898 175.143204 6824.697754 176.02916 3403.584717 176.06572 8647.070312 182.128433 20341.919922 199.155884 5309.016602 200.139114 352847.34375 214.573441 3678.006592 217.085175 6669.403809 217.108917 10605.37207 217.165588 3872339.5 217.208557 25023.417969 233.169189 3251.351318 END IONS BEGIN IONS TITLE=CCMSLIB00016343357 PEPMASS=239.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-7(8(14)15)13-9(11)12-6-4-3-5-10/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13) INCHIAUX=ALQNRUKCKNJMBH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343357 SCANS=330 51.457821 2765.774414 58.199989 2869.621826 63.041031 2719.479004 66.459412 3053.5625 67.596222 2739.354004 72.081413 29395.730469 77.485802 2970.463867 85.941162 3496.476318 90.977097 10188.325195 92.552177 6589.926758 97.07653 25771.509766 101.371803 4209.537598 107.049393 3692.749023 109.386597 3360.62207 111.089638 5316.923828 114.102791 971939.5625 120.68335 3069.617676 126.052628 50537.507812 134.094009 17090.353516 135.044113 13827.106445 136.084412 414216.65625 139.039307 17671.072266 151.12027 4293.025391 152.070389 74221.953125 152.118454 18642.425781 153.110901 405695.59375 157.444931 3346.289795 170.958878 6355.564453 170.969574 235500.875 170.984863 5214.176758 180.099258 458445.25 181.049286 40969.527344 193.105087 7294.616211 193.142548 11405.522461 197.126068 30093.361328 198.076111 33084.089844 198.124802 15333.990234 204.11058 39030.09375 221.136734 7256.240723 222.121124 25401.923828 233.561279 3464.887207 239.097748 9575.889648 239.147476 1586206.75 239.186478 7689.834961 239.196426 8791.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016343358 PEPMASS=263.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O5/c1-2-5(7(14)15)12-6(8(16)17)3-4-18-13-9(10)11/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)/t5?,6-/m0/s1 INCHIAUX=JEGDNHCPYUDREM-GDVGLLTNSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343358 SCANS=331 56.050339 8534.265625 58.040932 18835.324219 60.056389 11885.521484 65.782372 6016.599609 72.041267 10719.3125 72.045059 165376.0625 74.0606 24056.457031 75.043854 7894.869629 76.051163 662681.125 76.054817 8818.223633 84.056061 8083.463867 92.548592 7622.797363 92.553833 14846.504883 96.081146 119406.625 96.086868 12496.225586 98.096642 34153.339844 99.420929 5687.043457 102.066513 52631.4375 104.070793 9881.842773 114.054993 13383.948242 114.091377 21157.355469 116.07338 11592.588867 116.081917 349885.65625 118.049919 1265834.875 122.965927 5782.414551 132.077179 22950.771484 142.063599 12422.783203 142.086044 2007030.0 142.988831 6040.410645 158.080841 48374.359375 160.043839 24615.498047 160.049622 18939.537109 160.071365 3543484.5 160.095871 42982.074219 173.139435 56470.277344 177.097809 38982.617188 177.847351 6248.827148 188.09137 166706.28125 204.086212 14175.827148 206.101959 27422.634766 217.12915 268206.03125 217.150284 14508.837891 221.113129 11408.279297 222.594528 7783.621094 227.133789 6672.629395 245.124008 52579.222656 263.077209 16410.216797 263.13443 2340580.75 263.256042 8050.654785 265.028625 7422.113281 281.954315 6916.999023 END IONS BEGIN IONS TITLE=CCMSLIB00016343359 PEPMASS=263.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O5/c1-2-5(7(14)15)12-6(8(16)17)3-4-18-13-9(10)11/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)/t5?,6-/m0/s1 INCHIAUX=JEGDNHCPYUDREM-GDVGLLTNSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343359 SCANS=332 50.33852 3436.893311 52.479919 2782.510742 58.040852 15004.46582 59.32048 3492.739746 60.056309 11047.282227 61.125389 3045.544189 65.782677 4243.542969 68.67025 3578.408936 72.041199 6657.423828 72.045067 104225.335938 72.081398 5768.210938 74.060661 16155.519531 76.051178 433475.84375 76.05468 4962.316895 76.241547 3413.888916 88.860382 3827.586914 92.552612 11684.925781 96.081108 87231.90625 97.385483 4040.585449 98.096764 21808.693359 102.066582 23683.484375 104.070557 11168.576172 105.070007 7551.367188 114.055649 7426.541992 114.09124 14502.375 116.081963 230786.671875 117.715157 3729.330811 118.049957 858654.4375 132.077728 6787.196289 142.062714 11336.910156 142.08609 1298981.625 157.096786 5745.05957 158.080994 50956.457031 160.043716 18158.626953 160.050217 9155.164062 160.071411 2348691.0 160.094086 30614.574219 173.139526 39766.542969 175.107117 8749.342773 176.089294 4677.538086 177.098083 23207.851562 188.091446 113452.09375 204.086777 6633.64209 205.795044 4081.700439 206.101791 10459.678711 210.236923 3568.959473 217.129166 159528.625 221.111893 8354.070312 245.123642 29965.205078 263.076996 9111.708008 263.134521 1417789.25 263.255615 40115.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343360 PEPMASS=263.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O5/c1-2-5(7(14)15)12-6(8(16)17)3-4-18-13-9(10)11/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)/t5?,6-/m0/s1 INCHIAUX=JEGDNHCPYUDREM-GDVGLLTNSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343360 SCANS=333 51.367149 1686.153076 51.55135 1550.939941 58.040779 4529.154297 60.056412 1894.876709 61.742729 1828.001831 61.77742 2026.300049 70.065712 2186.448242 72.045097 32219.263672 74.060753 5637.276855 76.051224 141034.1875 92.55188 5798.292969 96.081192 26873.994141 98.096733 8777.043945 102.06649 10095.172852 104.070908 2751.592773 105.070122 8610.164062 106.07341 4538.421875 114.054176 2931.452148 114.091476 4973.958008 116.082039 72114.273438 118.050003 271380.5 132.080566 6902.238281 142.062759 3833.557861 142.086136 434331.375 154.064438 3167.70752 158.080948 15967.208984 160.071457 831358.8125 160.093475 8376.924805 160.098206 4758.614746 173.139938 9074.111328 175.106903 2622.89624 177.09816 8385.564453 188.09169 44761.519531 204.086121 3079.869873 206.102158 5554.829102 210.215866 2687.406982 217.129166 56676.351562 221.112488 4547.459961 221.910004 2244.152344 245.123825 7545.291504 263.077698 2975.118164 263.088562 4843.342773 263.134583 590589.9375 263.255463 18834.949219 265.19809 2515.007324 END IONS BEGIN IONS TITLE=CCMSLIB00016343361 PEPMASS=263.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O5/c1-2-6(8(16)17)12-9(11)13-18-4-3-5(10)7(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)/t5-,6?/m0/s1 INCHIAUX=PMWHSNYPLSFCDM-ZBHICJROSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343361 SCANS=334 56.050339 8534.265625 58.040932 18835.324219 60.056389 11885.521484 65.782372 6016.599609 72.041267 10719.3125 72.045059 165376.0625 74.0606 24056.457031 75.043854 7894.869629 76.051163 662681.125 76.054817 8818.223633 84.056061 8083.463867 92.548592 7622.797363 92.553833 14846.504883 96.081146 119406.625 96.086868 12496.225586 98.096642 34153.339844 99.420929 5687.043457 102.066513 52631.4375 104.070793 9881.842773 114.054993 13383.948242 114.091377 21157.355469 116.07338 11592.588867 116.081917 349885.65625 118.049919 1265834.875 122.965927 5782.414551 132.077179 22950.771484 142.063599 12422.783203 142.086044 2007030.0 142.988831 6040.410645 158.080841 48374.359375 160.043839 24615.498047 160.049622 18939.537109 160.071365 3543484.5 160.095871 42982.074219 173.139435 56470.277344 177.097809 38982.617188 177.847351 6248.827148 188.09137 166706.28125 204.086212 14175.827148 206.101959 27422.634766 217.12915 268206.03125 217.150284 14508.837891 221.113129 11408.279297 222.594528 7783.621094 227.133789 6672.629395 245.124008 52579.222656 263.077209 16410.216797 263.13443 2340580.75 263.256042 8050.654785 265.028625 7422.113281 281.954315 6916.999023 END IONS BEGIN IONS TITLE=CCMSLIB00016343362 PEPMASS=263.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O5/c1-2-6(8(16)17)12-9(11)13-18-4-3-5(10)7(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)/t5-,6?/m0/s1 INCHIAUX=PMWHSNYPLSFCDM-ZBHICJROSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343362 SCANS=335 50.33852 3436.893311 52.479919 2782.510742 58.040852 15004.46582 59.32048 3492.739746 60.056309 11047.282227 61.125389 3045.544189 65.782677 4243.542969 68.67025 3578.408936 72.041199 6657.423828 72.045067 104225.335938 72.081398 5768.210938 74.060661 16155.519531 76.051178 433475.84375 76.05468 4962.316895 76.241547 3413.888916 88.860382 3827.586914 92.552612 11684.925781 96.081108 87231.90625 97.385483 4040.585449 98.096764 21808.693359 102.066582 23683.484375 104.070557 11168.576172 105.070007 7551.367188 114.055649 7426.541992 114.09124 14502.375 116.081963 230786.671875 117.715157 3729.330811 118.049957 858654.4375 132.077728 6787.196289 142.062714 11336.910156 142.08609 1298981.625 157.096786 5745.05957 158.080994 50956.457031 160.043716 18158.626953 160.050217 9155.164062 160.071411 2348691.0 160.094086 30614.574219 173.139526 39766.542969 175.107117 8749.342773 176.089294 4677.538086 177.098083 23207.851562 188.091446 113452.09375 204.086777 6633.64209 205.795044 4081.700439 206.101791 10459.678711 210.236923 3568.959473 217.129166 159528.625 221.111893 8354.070312 245.123642 29965.205078 263.076996 9111.708008 263.134521 1417789.25 263.255615 40115.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343363 PEPMASS=263.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O5/c1-2-6(8(16)17)12-9(11)13-18-4-3-5(10)7(14)15/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13)/t5-,6?/m0/s1 INCHIAUX=PMWHSNYPLSFCDM-ZBHICJROSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343363 SCANS=336 51.367149 1686.153076 51.55135 1550.939941 58.040779 4529.154297 60.056412 1894.876709 61.742729 1828.001831 61.77742 2026.300049 70.065712 2186.448242 72.045097 32219.263672 74.060753 5637.276855 76.051224 141034.1875 92.55188 5798.292969 96.081192 26873.994141 98.096733 8777.043945 102.06649 10095.172852 104.070908 2751.592773 105.070122 8610.164062 106.07341 4538.421875 114.054176 2931.452148 114.091476 4973.958008 116.082039 72114.273438 118.050003 271380.5 132.080566 6902.238281 142.062759 3833.557861 142.086136 434331.375 154.064438 3167.70752 158.080948 15967.208984 160.071457 831358.8125 160.093475 8376.924805 160.098206 4758.614746 173.139938 9074.111328 175.106903 2622.89624 177.09816 8385.564453 188.09169 44761.519531 204.086121 3079.869873 206.102158 5554.829102 210.215866 2687.406982 217.129166 56676.351562 221.112488 4547.459961 221.910004 2244.152344 245.123825 7545.291504 263.077698 2975.118164 263.088562 4843.342773 263.134583 590589.9375 263.255463 18834.949219 265.19809 2515.007324 END IONS BEGIN IONS TITLE=CCMSLIB00016343364 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-2-9(12(16)17)13-6-5-8-3-4-10(14)11(15)7-8/h3-4,7,9,13-15H,2,5-6H2,1H3,(H,16,17) INCHIAUX=VFFAHOKGRVPMBG-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343364 SCANS=337 51.62302 29923.433594 58.065922 183527.359375 63.017849 31591.691406 65.039513 62206.050781 84.850487 29556.261719 87.153618 36704.726562 91.054703 1181213.625 92.551338 124781.171875 95.274658 32941.019531 102.15654 31912.339844 104.070938 982028.0625 109.065262 176384.375 116.070763 120014.351562 119.049309 1736246.625 120.732048 34595.59375 136.290543 63519.5 137.059586 44533152.0 137.081451 327085.4375 137.08725 76235.664062 137.100739 56623.507812 137.836136 42305.101562 139.326492 35452.234375 175.590744 35173.019531 175.698593 35902.828125 194.117432 2350163.0 240.12262 9340778.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343365 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-2-9(12(16)17)13-6-5-8-3-4-10(14)11(15)7-8/h3-4,7,9,13-15H,2,5-6H2,1H3,(H,16,17) INCHIAUX=VFFAHOKGRVPMBG-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343365 SCANS=338 53.67963 1768.688721 57.07056 8498.821289 57.07299 1851.452271 65.525558 1965.566406 70.158859 2282.82959 71.086189 4985.291016 71.982803 13487.067383 80.338608 1783.788208 81.070381 2269.756104 83.060707 2345.273193 85.018982 22113.830078 85.101501 7362.445801 90.97718 42358.050781 92.550728 8643.667969 92.555908 2518.421387 105.070213 208836.71875 105.076233 2394.174316 112.916702 1983.757324 121.064827 5556.779785 122.096527 37663.023438 126.102654 7166.315918 148.033875 3652.555908 158.96373 9211.277344 175.096497 3499.841797 176.067947 47101.546875 188.045029 2859.549072 189.138672 2768.824707 194.021912 6701.941895 207.957489 9727.604492 216.076553 4517.543457 216.141815 3682.657227 244.093445 2624.569824 245.145203 9258.085938 253.113724 2145.33374 262.104492 768005.875 262.215179 3215.882324 262.224365 3077.562012 262.25238 75854.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343366 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-6(8(12)13)9-5-3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VLGWOCOMICKAPO-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343366 SCANS=339 54.5998 30683.763672 58.063389 45294.371094 58.06599 534596.75 58.50209 28714.556641 59.91708 34329.566406 60.503849 26916.216797 62.24168 30626.675781 66.844521 34684.410156 69.034363 75540.765625 76.063606 29470.283203 87.044594 3601174.0 92.553291 88304.75 98.096718 46171.285156 104.070892 1099129.375 126.091362 10364364.0 144.101776 7753878.5 149.018356 90477.3125 154.085953 113562.304688 172.096085 204603.609375 187.329666 34144.085938 190.050385 50036.539062 190.107162 6671646.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343367 PEPMASS=212.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-6(8(12)13)9-5-3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=VLGWOCOMICKAPO-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343367 SCANS=340 51.89571 2921.934082 52.753189 3024.880127 71.982582 7768.171875 75.195053 3347.7146 77.292648 3232.275391 81.033958 10819.193359 82.037178 5520.400879 86.015121 9460.930664 90.001953 3433.543213 91.054459 5131.805176 92.550987 10610.273438 95.206284 3724.097412 109.026253 96128.96875 113.700218 3433.074463 114.102478 7883.127441 115.106056 10550.234375 126.052528 134322.5625 148.086563 4001.448975 149.018448 8930.023438 152.117737 6030.15332 153.110413 16576.003906 166.097092 5897.483887 174.276505 3541.913574 194.041855 10831.338867 194.078613 1524001.875 194.115433 12331.72168 212.033142 13979.751953 212.089035 891893.125 212.131592 4546.45166 212.156464 17430.539062 212.236771 7566.72168 END IONS BEGIN IONS TITLE=CCMSLIB00016343368 PEPMASS=198.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-2-8(9(13)14)11-4-3-7-5-10-6-12-7/h5-6,8,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=PUBLRKZNTBAINI-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343368 SCANS=341 55.171661 1596.762207 56.05043 3510.432861 58.06612 1990.904785 65.679329 1708.066284 68.049942 1971.043213 72.08136 3077.538086 77.359993 2038.928955 81.033989 10951.384766 82.053596 2445.707764 83.060951 165678.546875 88.076218 31856.814453 92.549149 4173.199707 92.554283 3119.4729 95.060822 359901.96875 104.07106 6367.169434 112.087181 67814.734375 114.128143 4679.214844 116.070824 55876.65625 116.107597 4610.733887 122.07135 41159.4375 127.086868 2440.045898 138.066086 10305.34375 138.08046 7553.328613 138.102448 1156665.75 140.929169 2135.730225 142.832764 2276.489014 148.086441 2420.838135 152.108017 2664.54541 152.117996 87981.835938 153.155441 3916.728516 159.185471 10307.048828 166.09761 3676.50415 174.987183 3240.734863 180.113174 2803.214111 180.149841 2843.476562 198.086105 13095.020508 198.091217 8113.680176 198.123535 1027822.4375 198.161392 26432.275391 198.175568 3660.579346 198.196426 3557.433594 198.220978 11648.424805 206.034058 2102.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016343369 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-2-8(9(13)14)11-4-3-7-5-10-6-12-7/h5-6,8,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=PUBLRKZNTBAINI-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343369 SCANS=342 58.06599 238779.90625 70.06588 294305.53125 71.104767 99740.492188 82.053383 111153.929688 83.060966 4131323.0 85.439522 105413.929688 88.076317 350132.90625 92.548477 112312.335938 92.553352 228152.09375 95.06086 13039372.0 96.03315 94485.929688 112.087112 435254.84375 112.374786 89319.34375 116.070717 1179598.625 132.980621 101646.523438 133.830963 99001.679688 135.04393 232513.515625 139.038818 351858.59375 152.071075 1032206.1875 152.085831 197159.65625 152.092178 668674.8125 152.09816 429189.03125 152.118149 105600760.0 152.143646 682539.75 181.049408 294355.71875 198.123581 38804708.0 198.161301 300188.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343370 PEPMASS=220.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-2-8(9(13)14)11-4-3-7-5-10-6-12-7/h5-6,8,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=PUBLRKZNTBAINI-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343370 SCANS=343 57.07019 2183.439453 59.049568 2914.121338 70.151421 1925.366455 79.224274 2342.883789 82.043823 1956.819458 92.553169 4055.575928 105.070213 57400.136719 109.603569 2075.519531 115.054909 2039.910889 116.071007 2849.162598 122.096161 4137.977539 133.79158 2075.042969 134.068817 137542.515625 134.083725 2960.45874 135.043442 3188.262207 138.052231 7778.506348 141.491119 2078.730957 142.064743 2580.740234 142.085815 2390.454346 152.118149 3075.425537 160.075592 39022.519531 160.096481 8800.860352 161.079132 50717.25 162.056107 10517.603516 162.081772 99891.039062 162.127319 4752.410645 163.062759 23227.515625 168.529816 2057.960449 174.100235 14074.795898 174.118607 7743.6875 175.062286 9645.540039 175.094162 8542.341797 178.106369 2594.900146 179.108078 3763.156738 185.075485 28637.888672 191.085754 3805.141602 192.089752 13729.836914 192.111526 4116.958008 192.130524 13736.496094 203.086014 898437.125 203.12529 7924.312012 210.140411 11282.509766 220.088821 10733.785156 220.105423 621334.0625 220.125397 74645.140625 220.150879 8593.956055 220.169357 2543.166016 220.205429 63514.765625 220.226425 4742.587402 END IONS BEGIN IONS TITLE=CCMSLIB00016343371 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-8(10(18)19)15-11(13)14-6-4-3-5-7(12)9(16)17/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H3,13,14,15)/t7-,8?/m0/s1 INCHIAUX=UXNWOVHGJVYXSJ-JAMMHHFISA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343371 SCANS=344 58.065849 11928.932617 60.056438 37876.621094 62.510059 11682.054688 64.374619 11014.707031 65.328308 9081.266602 68.791451 21385.248047 73.064194 21805.640625 76.577782 10282.775391 82.065582 12883.555664 84.076218 26031.943359 84.081306 483174.6875 85.065033 55124.234375 86.071739 29713.953125 86.097023 88707.53125 92.550232 26744.662109 92.555229 10922.004883 96.081207 36800.988281 99.092087 232970.125 101.095154 94207.25 102.091621 28035.533203 104.070587 16597.519531 109.076279 20890.533203 111.091927 33811.195312 112.075958 16261.170898 114.091316 24084.300781 124.111862 28828.136719 125.10788 10388.009766 126.102562 249003.78125 126.127693 329345.9375 127.086632 252393.78125 128.118286 155117.984375 130.085968 124914.578125 140.117004 10102.023438 142.122559 17097.582031 143.154434 12624.929688 144.112976 4827361.5 144.121536 87873.59375 144.131042 24168.914062 144.136444 40584.34375 145.144608 243205.703125 147.112244 13565.561523 151.122467 21592.527344 153.138199 18940.808594 154.097031 14297.93457 156.113358 14235.907227 167.117798 37057.972656 168.149094 141299.265625 169.118576 14411.875 169.133316 440999.28125 170.117264 602274.6875 172.107864 332186.5 172.132706 32555.779297 173.115295 33033.84375 174.123062 35988.25 185.175873 410267.03125 187.143951 74667.757812 188.113708 7448.799805 188.126404 291062.4375 189.134308 4498120.5 189.169235 33419.382812 195.159943 22204.994141 197.128525 88002.710938 212.139053 554683.25 213.123032 519559.625 213.169754 32540.75 214.154755 20719.046875 215.138412 84562.382812 216.122498 110880.96875 229.165604 127449.484375 230.149765 196269.46875 231.180832 16857.0625 233.149582 53831.195312 245.859482 13218.06543 258.116699 11935.145508 258.144409 205446.375 275.108185 59809.472656 275.170807 10041559.0 275.193573 179137.109375 275.219025 62281.261719 275.232941 68251.265625 291.031555 11154.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016343372 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-8(10(18)19)15-11(13)14-6-4-3-5-7(12)9(16)17/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H3,13,14,15)/t7-,8?/m0/s1 INCHIAUX=UXNWOVHGJVYXSJ-JAMMHHFISA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343372 SCANS=345 50.448071 6914.591309 50.456032 5775.523438 53.39497 6941.207031 54.3382 6555.896484 58.065899 7470.52832 60.056351 31549.685547 68.791527 8843.49707 73.06443 20181.626953 79.059242 7426.730957 79.965027 8097.54834 84.081306 318330.25 84.086189 18002.873047 85.065102 26249.783203 86.071663 21892.628906 86.096947 48384.730469 92.549973 17007.271484 96.081093 12614.772461 97.076347 9507.125977 99.092102 146131.375 101.0951 68382.46875 102.091766 12964.301758 111.092018 23978.074219 114.091454 12960.771484 124.112556 20352.945312 124.400948 7857.575684 126.102592 147969.5625 126.118553 14927.24707 126.127739 210832.125 127.086647 167076.15625 128.118286 113216.203125 130.086258 82822.257812 136.112061 9952.433594 143.154007 8914.886719 144.113007 3126502.25 145.144638 151156.09375 151.122879 11613.036133 152.120834 9495.174805 154.097092 9626.475586 154.121918 11265.112305 156.113129 17727.613281 160.074371 9373.613281 167.118011 15987.451172 168.149475 98408.617188 169.133377 302442.9375 170.117249 347990.5625 172.107712 204202.359375 172.131683 15919.363281 173.11618 18560.966797 174.123795 26498.25 184.14505 11682.273438 185.175827 251970.625 186.159454 11511.676758 187.143921 44459.96875 188.126617 155933.9375 189.134354 2856402.5 189.169113 15712.674805 197.128525 51069.683594 212.139023 393786.15625 212.159851 12498.902344 213.123123 284180.71875 213.139771 6374.284668 213.170303 22177.638672 214.154907 15598.479492 215.139008 55534.773438 216.122208 67732.882812 221.449661 8662.936523 229.165039 76137.15625 230.149734 116266.421875 231.180649 19003.404297 233.149597 36181.234375 246.112534 14572.208984 258.117554 16403.427734 258.144226 132512.640625 275.091858 13321.005859 275.10849 43691.503906 275.170868 6518489.5 275.218292 30291.542969 275.233734 39977.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016343373 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-8(10(18)19)15-11(13)14-6-4-3-5-7(12)9(16)17/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H3,13,14,15)/t7-,8?/m0/s1 INCHIAUX=UXNWOVHGJVYXSJ-JAMMHHFISA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343373 SCANS=346 50.02647 5039.573242 54.97319 5110.376465 55.73922 5071.229492 60.056332 17344.996094 60.22282 5340.822754 68.792107 6895.459473 73.06443 10424.301758 77.105019 7271.847168 81.382698 6003.81543 83.004768 6569.737305 84.081337 172622.234375 85.065369 17236.693359 86.097137 18090.748047 92.550591 9723.958984 99.092087 50020.449219 101.095016 27033.498047 103.213982 7526.421875 104.071114 7253.858398 111.091858 13555.447266 114.091812 9420.091797 124.112007 10676.428711 126.102753 51690.558594 126.127487 82034.492188 127.086647 81679.890625 127.614151 7701.578125 128.118134 44928.90625 129.090302 6476.859863 130.086197 31414.314453 144.113037 1399904.75 145.144547 76111.492188 167.118011 10914.354492 168.148926 40742.523438 169.133377 144856.71875 170.11734 205349.65625 172.107971 80627.710938 172.13269 13229.097656 174.124146 13680.884766 185.175842 100258.4375 187.144272 23154.064453 188.126602 55457.742188 189.134399 1227880.5 197.128632 26991.261719 212.13887 141156.03125 213.123032 179166.96875 213.170135 7715.046387 215.139236 39950.667969 216.122818 31029.171875 229.165848 28113.587891 230.149765 62297.210938 233.148834 19790.8125 258.144409 52194.042969 275.170898 3169632.0 275.218658 15243.394531 275.233429 23608.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016343374 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-8(10(18)19)15-11(13)14-6-4-3-5-7(12)9(16)17/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H3,13,14,15)/t7-,8?/m0/s1 INCHIAUX=UXNWOVHGJVYXSJ-JAMMHHFISA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343374 SCANS=347 57.355572 7734.26416 57.602871 7594.116699 58.066002 11659.59668 60.05645 46637.605469 61.910629 7629.411621 68.791412 19632.976562 73.064583 29325.222656 75.116966 7829.350586 84.076248 22511.652344 84.081337 459526.75 85.065224 40277.960938 85.080009 8208.163086 86.071716 19906.921875 86.096977 65957.15625 92.550873 23610.119141 96.081169 19664.152344 97.076767 13085.835938 99.092133 191214.03125 101.095123 86253.453125 102.091637 18639.339844 104.070847 24305.927734 109.076134 13489.074219 111.092079 53045.917969 112.075523 13271.701172 114.091667 22821.671875 117.509537 11050.21582 124.112137 16008.865234 126.102654 209689.328125 126.127693 311051.71875 127.086647 250598.375 128.118286 154458.1875 130.086319 130436.539062 133.084152 14672.633789 139.122269 10574.194336 142.122253 12360.085938 144.089661 26468.880859 144.113007 4355726.5 144.130951 22331.9375 144.136627 36203.613281 145.133774 17720.246094 145.144562 203310.21875 154.097443 13543.365234 155.081772 15334.771484 156.112198 15644.495117 167.117752 28175.589844 168.1492 114004.15625 169.118744 11940.397461 169.133347 447223.5625 169.155304 10544.599609 170.117371 524689.8125 170.128998 7029.356934 172.107849 258286.890625 172.132614 36707.390625 173.115356 25007.509766 174.123337 38641.355469 182.104965 9556.762695 185.175903 373827.0 186.158936 12142.716797 187.143753 64287.53125 188.126602 235152.1875 189.134354 4103702.0 189.169327 26312.064453 195.160934 12826.682617 197.128159 79498.460938 212.118332 13656.029297 212.139038 522685.46875 213.123062 430462.78125 213.168884 15977.048828 214.155045 15501.328125 215.139084 78389.46875 216.122818 79754.984375 229.165817 109895.023438 230.149582 186542.234375 231.181 21556.871094 233.148254 43036.445312 258.144531 215894.015625 275.108307 57347.351562 275.12088 39728.644531 275.170898 9112533.0 275.218903 57123.113281 275.233154 59794.007812 275.251312 27343.980469 287.721985 9280.362305 END IONS BEGIN IONS TITLE=CCMSLIB00016343375 PEPMASS=297.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-8(10(18)19)15-11(13)14-6-4-3-5-7(12)9(16)17/h7-8H,2-6,12H2,1H3,(H,16,17)(H,18,19)(H3,13,14,15)/t7-,8?/m0/s1 INCHIAUX=UXNWOVHGJVYXSJ-JAMMHHFISA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343375 SCANS=348 60.622581 4013.547607 63.234718 3181.044189 74.287781 4920.263672 84.081322 5493.79541 90.977158 292416.625 90.981941 3500.764648 91.239601 4304.897461 91.980667 10171.736328 92.547821 5018.941895 92.553207 12250.234375 92.981339 99700.953125 96.917686 4057.81665 106.062737 6885.783691 126.052582 38426.316406 126.102676 20023.796875 144.112885 8898.994141 148.08429 44221.367188 149.068314 48126.378906 150.052521 12262.759766 150.100052 7893.629395 151.083771 25591.96875 152.067871 19655.138672 158.953262 4025.380859 158.963974 174570.640625 159.967239 13449.592773 160.968155 168541.015625 165.136093 14533.749023 166.094925 165010.515625 166.106522 2803.010742 167.126541 23592.755859 169.09433 8104.831055 170.96933 5258.795898 172.108658 4668.224609 176.066864 5436.124023 176.079178 248763.890625 177.063416 12652.952148 180.043594 4343.908203 190.130188 6703.356445 192.098709 6478.179688 193.105865 40171.5625 194.08992 134768.984375 196.10582 12174.291016 207.157944 104733.414062 208.141342 9838.201172 209.10051 6253.227051 209.125504 11500.49707 211.116302 918850.1875 211.137863 8241.927734 226.951004 13442.450195 228.955444 65123.359375 234.121063 17303.044922 235.15213 20923.875 237.120483 85190.570312 238.104675 18088.755859 251.147583 135313.953125 252.131393 7810.934082 253.165359 7561.035156 255.131195 41708.613281 262.115417 11055.138672 279.142273 26640.275391 280.126312 151855.5 297.152802 1786113.375 297.221802 12383.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016343376 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-7(9(16)17)15-8(10(18)19)5-3-4-6-14-11(12)13/h7-8,15H,2-6H2,1H3,(H,16,17)(H,18,19)(H4,12,13,14)/t7?,8-/m0/s1 INCHIAUX=CGGDECOSZRLOOV-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343376 SCANS=349 58.065849 11928.932617 60.056438 37876.621094 62.510059 11682.054688 64.374619 11014.707031 65.328308 9081.266602 68.791451 21385.248047 73.064194 21805.640625 76.577782 10282.775391 82.065582 12883.555664 84.076218 26031.943359 84.081306 483174.6875 85.065033 55124.234375 86.071739 29713.953125 86.097023 88707.53125 92.550232 26744.662109 92.555229 10922.004883 96.081207 36800.988281 99.092087 232970.125 101.095154 94207.25 102.091621 28035.533203 104.070587 16597.519531 109.076279 20890.533203 111.091927 33811.195312 112.075958 16261.170898 114.091316 24084.300781 124.111862 28828.136719 125.10788 10388.009766 126.102562 249003.78125 126.127693 329345.9375 127.086632 252393.78125 128.118286 155117.984375 130.085968 124914.578125 140.117004 10102.023438 142.122559 17097.582031 143.154434 12624.929688 144.112976 4827361.5 144.121536 87873.59375 144.131042 24168.914062 144.136444 40584.34375 145.144608 243205.703125 147.112244 13565.561523 151.122467 21592.527344 153.138199 18940.808594 154.097031 14297.93457 156.113358 14235.907227 167.117798 37057.972656 168.149094 141299.265625 169.118576 14411.875 169.133316 440999.28125 170.117264 602274.6875 172.107864 332186.5 172.132706 32555.779297 173.115295 33033.84375 174.123062 35988.25 185.175873 410267.03125 187.143951 74667.757812 188.113708 7448.799805 188.126404 291062.4375 189.134308 4498120.5 189.169235 33419.382812 195.159943 22204.994141 197.128525 88002.710938 212.139053 554683.25 213.123032 519559.625 213.169754 32540.75 214.154755 20719.046875 215.138412 84562.382812 216.122498 110880.96875 229.165604 127449.484375 230.149765 196269.46875 231.180832 16857.0625 233.149582 53831.195312 245.859482 13218.06543 258.116699 11935.145508 258.144409 205446.375 275.108185 59809.472656 275.170807 10041559.0 275.193573 179137.109375 275.219025 62281.261719 275.232941 68251.265625 291.031555 11154.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016343377 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-7(9(16)17)15-8(10(18)19)5-3-4-6-14-11(12)13/h7-8,15H,2-6H2,1H3,(H,16,17)(H,18,19)(H4,12,13,14)/t7?,8-/m0/s1 INCHIAUX=CGGDECOSZRLOOV-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343377 SCANS=350 50.448071 6914.591309 50.456032 5775.523438 53.39497 6941.207031 54.3382 6555.896484 58.065899 7470.52832 60.056351 31549.685547 68.791527 8843.49707 73.06443 20181.626953 79.059242 7426.730957 79.965027 8097.54834 84.081306 318330.25 84.086189 18002.873047 85.065102 26249.783203 86.071663 21892.628906 86.096947 48384.730469 92.549973 17007.271484 96.081093 12614.772461 97.076347 9507.125977 99.092102 146131.375 101.0951 68382.46875 102.091766 12964.301758 111.092018 23978.074219 114.091454 12960.771484 124.112556 20352.945312 124.400948 7857.575684 126.102592 147969.5625 126.118553 14927.24707 126.127739 210832.125 127.086647 167076.15625 128.118286 113216.203125 130.086258 82822.257812 136.112061 9952.433594 143.154007 8914.886719 144.113007 3126502.25 145.144638 151156.09375 151.122879 11613.036133 152.120834 9495.174805 154.097092 9626.475586 154.121918 11265.112305 156.113129 17727.613281 160.074371 9373.613281 167.118011 15987.451172 168.149475 98408.617188 169.133377 302442.9375 170.117249 347990.5625 172.107712 204202.359375 172.131683 15919.363281 173.11618 18560.966797 174.123795 26498.25 184.14505 11682.273438 185.175827 251970.625 186.159454 11511.676758 187.143921 44459.96875 188.126617 155933.9375 189.134354 2856402.5 189.169113 15712.674805 197.128525 51069.683594 212.139023 393786.15625 212.159851 12498.902344 213.123123 284180.71875 213.139771 6374.284668 213.170303 22177.638672 214.154907 15598.479492 215.139008 55534.773438 216.122208 67732.882812 221.449661 8662.936523 229.165039 76137.15625 230.149734 116266.421875 231.180649 19003.404297 233.149597 36181.234375 246.112534 14572.208984 258.117554 16403.427734 258.144226 132512.640625 275.091858 13321.005859 275.10849 43691.503906 275.170868 6518489.5 275.218292 30291.542969 275.233734 39977.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016343378 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-7(9(16)17)15-8(10(18)19)5-3-4-6-14-11(12)13/h7-8,15H,2-6H2,1H3,(H,16,17)(H,18,19)(H4,12,13,14)/t7?,8-/m0/s1 INCHIAUX=CGGDECOSZRLOOV-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343378 SCANS=351 50.02647 5039.573242 54.97319 5110.376465 55.73922 5071.229492 60.056332 17344.996094 60.22282 5340.822754 68.792107 6895.459473 73.06443 10424.301758 77.105019 7271.847168 81.382698 6003.81543 83.004768 6569.737305 84.081337 172622.234375 85.065369 17236.693359 86.097137 18090.748047 92.550591 9723.958984 99.092087 50020.449219 101.095016 27033.498047 103.213982 7526.421875 104.071114 7253.858398 111.091858 13555.447266 114.091812 9420.091797 124.112007 10676.428711 126.102753 51690.558594 126.127487 82034.492188 127.086647 81679.890625 127.614151 7701.578125 128.118134 44928.90625 129.090302 6476.859863 130.086197 31414.314453 144.113037 1399904.75 145.144547 76111.492188 167.118011 10914.354492 168.148926 40742.523438 169.133377 144856.71875 170.11734 205349.65625 172.107971 80627.710938 172.13269 13229.097656 174.124146 13680.884766 185.175842 100258.4375 187.144272 23154.064453 188.126602 55457.742188 189.134399 1227880.5 197.128632 26991.261719 212.13887 141156.03125 213.123032 179166.96875 213.170135 7715.046387 215.139236 39950.667969 216.122818 31029.171875 229.165848 28113.587891 230.149765 62297.210938 233.148834 19790.8125 258.144409 52194.042969 275.170898 3169632.0 275.218658 15243.394531 275.233429 23608.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016343379 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-7(9(16)17)15-8(10(18)19)5-3-4-6-14-11(12)13/h7-8,15H,2-6H2,1H3,(H,16,17)(H,18,19)(H4,12,13,14)/t7?,8-/m0/s1 INCHIAUX=CGGDECOSZRLOOV-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343379 SCANS=352 57.355572 7734.26416 57.602871 7594.116699 58.066002 11659.59668 60.05645 46637.605469 61.910629 7629.411621 68.791412 19632.976562 73.064583 29325.222656 75.116966 7829.350586 84.076248 22511.652344 84.081337 459526.75 85.065224 40277.960938 85.080009 8208.163086 86.071716 19906.921875 86.096977 65957.15625 92.550873 23610.119141 96.081169 19664.152344 97.076767 13085.835938 99.092133 191214.03125 101.095123 86253.453125 102.091637 18639.339844 104.070847 24305.927734 109.076134 13489.074219 111.092079 53045.917969 112.075523 13271.701172 114.091667 22821.671875 117.509537 11050.21582 124.112137 16008.865234 126.102654 209689.328125 126.127693 311051.71875 127.086647 250598.375 128.118286 154458.1875 130.086319 130436.539062 133.084152 14672.633789 139.122269 10574.194336 142.122253 12360.085938 144.089661 26468.880859 144.113007 4355726.5 144.130951 22331.9375 144.136627 36203.613281 145.133774 17720.246094 145.144562 203310.21875 154.097443 13543.365234 155.081772 15334.771484 156.112198 15644.495117 167.117752 28175.589844 168.1492 114004.15625 169.118744 11940.397461 169.133347 447223.5625 169.155304 10544.599609 170.117371 524689.8125 170.128998 7029.356934 172.107849 258286.890625 172.132614 36707.390625 173.115356 25007.509766 174.123337 38641.355469 182.104965 9556.762695 185.175903 373827.0 186.158936 12142.716797 187.143753 64287.53125 188.126602 235152.1875 189.134354 4103702.0 189.169327 26312.064453 195.160934 12826.682617 197.128159 79498.460938 212.118332 13656.029297 212.139038 522685.46875 213.123062 430462.78125 213.168884 15977.048828 214.155045 15501.328125 215.139084 78389.46875 216.122818 79754.984375 229.165817 109895.023438 230.149582 186542.234375 231.181 21556.871094 233.148254 43036.445312 258.144531 215894.015625 275.108307 57347.351562 275.12088 39728.644531 275.170898 9112533.0 275.218903 57123.113281 275.233154 59794.007812 275.251312 27343.980469 287.721985 9280.362305 END IONS BEGIN IONS TITLE=CCMSLIB00016343380 PEPMASS=297.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-2-7(9(16)17)15-8(10(18)19)5-3-4-6-14-11(12)13/h7-8,15H,2-6H2,1H3,(H,16,17)(H,18,19)(H4,12,13,14)/t7?,8-/m0/s1 INCHIAUX=CGGDECOSZRLOOV-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343380 SCANS=353 60.622581 4013.547607 63.234718 3181.044189 74.287781 4920.263672 84.081322 5493.79541 90.977158 292416.625 90.981941 3500.764648 91.239601 4304.897461 91.980667 10171.736328 92.547821 5018.941895 92.553207 12250.234375 92.981339 99700.953125 96.917686 4057.81665 106.062737 6885.783691 126.052582 38426.316406 126.102676 20023.796875 144.112885 8898.994141 148.08429 44221.367188 149.068314 48126.378906 150.052521 12262.759766 150.100052 7893.629395 151.083771 25591.96875 152.067871 19655.138672 158.953262 4025.380859 158.963974 174570.640625 159.967239 13449.592773 160.968155 168541.015625 165.136093 14533.749023 166.094925 165010.515625 166.106522 2803.010742 167.126541 23592.755859 169.09433 8104.831055 170.96933 5258.795898 172.108658 4668.224609 176.066864 5436.124023 176.079178 248763.890625 177.063416 12652.952148 180.043594 4343.908203 190.130188 6703.356445 192.098709 6478.179688 193.105865 40171.5625 194.08992 134768.984375 196.10582 12174.291016 207.157944 104733.414062 208.141342 9838.201172 209.10051 6253.227051 209.125504 11500.49707 211.116302 918850.1875 211.137863 8241.927734 226.951004 13442.450195 228.955444 65123.359375 234.121063 17303.044922 235.15213 20923.875 237.120483 85190.570312 238.104675 18088.755859 251.147583 135313.953125 252.131393 7810.934082 253.165359 7561.035156 255.131195 41708.613281 262.115417 11055.138672 279.142273 26640.275391 280.126312 151855.5 297.152802 1786113.375 297.221802 12383.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016343381 PEPMASS=218.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H15NO5/c1-2-6(8(12)13)10-4-5(11)3-7(10)9(14)15/h5-7,11H,2-4H2,1H3,(H,12,13)(H,14,15) INCHIAUX=GMCKXOFJAAVALG-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343381 SCANS=354 50.61623 9029.814453 54.03474 12960.650391 54.524712 10693.925781 58.06591 48272.761719 68.050339 32931.742188 70.065788 59902.464844 84.081207 15078.770508 86.055344 12621.53125 86.060547 230975.53125 86.096893 97479.898438 92.5513 18690.191406 108.080963 126676.414062 110.402763 10640.505859 112.075417 12933.383789 114.054817 14192.594727 116.070824 160999.5625 126.091377 312299.40625 126.127693 1420348.75 144.084656 12427.709961 144.101807 456313.53125 144.137878 109304.507812 154.073471 14990.939453 154.086014 332414.5 172.039749 25029.333984 172.048431 25376.050781 172.057083 51204.925781 172.065933 143934.65625 172.07222 136444.265625 172.096588 19706048.0 172.113907 63895.132812 172.132629 5519535.5 172.158371 19283.136719 172.163559 58165.238281 200.091278 85107.445312 218.058273 36651.136719 218.102005 4845860.0 218.138153 587182.75 218.193771 13242.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016343382 PEPMASS=218.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H15NO5/c1-2-6(8(12)13)10-4-5(11)3-7(10)9(14)15/h5-7,11H,2-4H2,1H3,(H,12,13)(H,14,15) INCHIAUX=GMCKXOFJAAVALG-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343382 SCANS=355 51.914471 3579.404785 55.440071 4477.657715 58.06591 19117.632812 59.582359 4188.937988 59.609089 4610.199707 61.43819 4768.068848 68.050369 15798.505859 70.065819 20009.824219 80.030006 4436.775391 81.726753 5825.768555 84.081139 7360.85791 86.060539 74871.351562 86.096786 22897.412109 92.549667 6608.088867 108.080971 48376.082031 114.054428 5860.42627 116.0709 60517.164062 126.0914 117456.851562 126.127777 422397.40625 142.147659 4905.544922 144.101929 134800.84375 144.110489 3548.781738 144.138229 38640.511719 154.08606 144611.21875 154.0979 10683.283203 160.076492 4992.002441 172.048538 9416.505859 172.057251 18091.910156 172.065811 45832.027344 172.072189 38204.328125 172.096664 6697315.5 172.113785 23639.505859 172.132751 1791819.25 175.096054 7429.063965 200.091873 82628.421875 207.869385 5055.128418 218.045593 7188.78125 218.102112 1817529.125 218.138107 185248.875 218.157639 5606.196777 218.188843 10915.844727 218.211044 8129.721191 END IONS BEGIN IONS TITLE=CCMSLIB00016343383 PEPMASS=284.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO6/c1-2-8(12(17)18)14-9(13(19)20)5-7-3-4-10(15)11(16)6-7/h3-4,6,8-9,14-16H,2,5H2,1H3,(H,17,18)(H,19,20) INCHIAUX=MUUHNPZPUMUODL-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343383 SCANS=356 51.355301 3976.094482 58.06303 4742.487793 58.06599 152323.34375 59.525768 15864.826172 65.039963 4666.023438 68.725258 4591.265625 83.447037 4361.709961 91.05484 15710.881836 92.549812 7372.211914 104.070938 288371.125 107.049316 34916.0 111.044197 95988.820312 114.05526 16111.380859 116.070702 16810.857422 119.049263 22690.826172 122.060966 5767.175293 123.043541 29066.373047 125.059898 5478.67627 129.069351 5587.436035 135.043961 642882.75 136.051514 13465.955078 137.05954 132426.0625 139.038818 1422492.875 146.792313 5301.524902 147.081375 6055.57373 150.05481 10293.233398 151.050064 7750.128906 151.062668 538817.125 152.070465 331288.40625 153.054611 31134.230469 157.064209 27777.441406 159.079651 6506.522949 160.060089 10952.208008 161.060577 6360.757812 162.056015 5879.219727 163.024887 8390.766602 163.038757 382374.0625 164.07132 5984.859863 165.090363 6778.600586 174.091187 52787.710938 175.075089 167296.328125 177.092026 12253.633789 179.07019 13123.552734 181.015808 7796.035645 181.049286 1280367.375 192.101639 2428590.75 192.137665 16963.40625 194.117554 45640.042969 202.086014 10245.992188 210.112091 80361.789062 219.962082 6108.202148 220.097778 30816.101562 221.080521 97624.125 238.04216 16669.984375 238.057007 47546.53125 238.067215 34176.027344 238.10701 6890356.5 238.147217 44612.214844 238.15686 53297.050781 238.17131 13225.741211 238.200912 6427.550293 238.212387 6063.912598 284.112366 1872737.75 284.258148 12198.775391 284.330688 40951.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016343384 PEPMASS=306.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO6/c1-2-8(12(17)18)14-9(13(19)20)5-7-3-4-10(15)11(16)6-7/h3-4,6,8-9,14-16H,2,5H2,1H3,(H,17,18)(H,19,20) INCHIAUX=MUUHNPZPUMUODL-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343384 SCANS=357 50.14502 2142.380371 70.06601 5514.493164 73.807503 2115.127197 74.061203 2189.763184 76.522797 2390.881104 92.54789 2406.812256 92.553017 7751.933105 96.081253 23321.642578 101.023949 10555.842773 102.055077 3303.230469 114.055389 3358.974854 114.091476 28479.777344 116.070587 11396.886719 126.052498 15165.512695 130.086166 8340.333008 142.086136 533136.625 152.505508 2596.132812 160.096603 153576.21875 166.422119 2275.306152 188.074219 4885.435547 188.091522 134379.109375 203.054367 3045.456055 206.082581 4321.410645 206.101959 61378.472656 214.162811 2239.627686 220.057755 36858.453125 257.324646 2904.342773 260.087585 31582.232422 260.112396 173619.546875 306.056061 5759.244629 306.091888 519148.15625 306.167084 6366.648926 306.240601 7354.794434 306.277466 7178.655762 END IONS BEGIN IONS TITLE=CCMSLIB00016343385 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-7(9(12)13)11-8(10(14)15)5-6(2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=DOIZVMJTYITIIQ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343385 SCANS=358 50.346371 8339.842773 54.524799 16307.22168 55.021881 9295.436523 56.05051 14838.422852 58.066002 21795.837891 68.050011 73282.742188 69.932533 10939.813477 70.065758 28732.707031 86.060562 265995.0625 86.065613 21719.003906 86.097023 28000.888672 92.55127 17867.167969 99.975983 12136.789062 108.081009 193128.734375 114.055 25382.390625 116.070877 74464.375 126.091377 453692.875 126.1278 478898.625 128.889771 12133.4375 144.101883 539702.875 144.138138 49603.195312 154.08606 649822.375 166.873184 14808.228516 172.040054 25688.980469 172.048523 30547.355469 172.056747 64957.140625 172.065903 196685.15625 172.072021 143763.765625 172.096649 26046584.0 172.122025 117002.914062 172.132843 1797352.625 172.14415 54918.191406 172.162018 33494.753906 173.19458 20123.806641 200.091476 329311.0 210.860306 15301.896484 218.05835 55776.875 218.067001 42559.796875 218.102081 7002178.0 218.137527 193714.578125 218.170502 17763.626953 218.189026 13210.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016343386 PEPMASS=226.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H15NO5S/c1-3-6(7(9)10)8(2)4-5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13) INCHIAUX=QTDRJMOSHRNXFY-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343386 SCANS=359 58.065899 197841.359375 70.065971 208324.71875 71.073547 600671.125 72.081596 245856.765625 72.991493 99616.851562 84.081451 433297.6875 92.55072 345195.3125 98.096748 514847.03125 99.104736 283456.96875 102.091591 174023.5 108.995949 114765.492188 122.018517 247583.109375 122.027069 3550789.0 130.086197 621909.6875 144.101379 347026.3125 176.348206 105159.367188 178.910797 152321.796875 180.007263 207225.921875 180.035568 1082559.75 180.068649 164779904.0 180.094315 792009.0 180.1017 1001966.25 180.11142 432689.0625 180.13916 167959.5 226.073944 41141148.0 226.119919 330660.125 242.86882 107396.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016343387 PEPMASS=248.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H15NO5S/c1-3-6(7(9)10)8(2)4-5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13) INCHIAUX=QTDRJMOSHRNXFY-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343387 SCANS=360 54.034771 2743.710205 54.670139 2610.947021 56.047859 5375.21875 56.050331 55813.375 56.513901 2450.703857 58.063549 3647.593994 58.066002 28135.814453 59.049911 10072.813477 60.090099 3073.916504 65.952248 2555.857666 69.034172 12325.948242 69.07045 3155.908447 74.060623 9989.077148 79.054657 4893.327637 81.070541 7525.477539 82.066437 2503.683105 84.04496 4938.426758 86.060532 7100.05957 87.044533 45742.070312 92.547836 6015.679688 92.554031 14331.571289 96.081207 232655.609375 96.086128 4877.348145 98.060387 46998.867188 98.096786 113015.34375 102.055283 145355.703125 102.060829 3337.406006 114.055206 22442.806641 114.083313 5746.860352 114.091583 243505.6875 116.070709 62388.410156 124.075562 28361.943359 124.086273 5681.266602 125.090157 4056.49707 126.055077 26616.785156 130.977325 29951.607422 132.101608 7561.684082 140.06778 3994.969727 142.086151 1295619.5 142.108902 8621.905273 144.065445 44923.152344 144.10202 12691.790039 145.049164 32147.429688 145.083145 6409.743652 156.101562 30551.056641 160.096619 1268702.875 160.131683 4931.995605 162.019821 6676.328125 170.080917 372280.5625 175.705231 3324.070312 177.070114 3493.783447 188.05687 13017.912109 188.091537 1846799.875 188.118683 7782.094727 188.126846 11590.481445 202.050583 1299465.75 202.081924 10526.955078 202.092255 12909.350586 202.10701 479735.25 205.39328 3755.880615 206.102081 140500.65625 217.067871 3739.050293 220.061249 4257.791016 230.101334 22200.046875 248.056015 599086.25 248.11203 298455.25 248.139557 6689.807129 248.152832 3141.618652 248.165604 10337.905273 248.200577 6115.530273 248.237061 12060.027344 266.067932 5297.88623 END IONS BEGIN IONS TITLE=CCMSLIB00016343388 PEPMASS=243.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H15NO5S/c1-3-6(7(9)10)8(2)4-5-14(11,12)13/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12,13) INCHIAUX=QTDRJMOSHRNXFY-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343388 SCANS=361 56.517719 5091.796387 70.06601 2502.842773 71.073807 4526.690918 72.081886 4828.822266 72.301666 1912.383667 77.245773 2243.553711 78.953339 2122.223633 80.939636 2594.399414 84.081444 5767.21875 84.686821 2322.998047 92.552696 15329.114258 98.096748 2536.344971 100.454643 2198.413086 112.112343 3043.552002 122.026962 22282.410156 130.086121 6366.283691 138.902802 2376.271484 144.101181 2446.590332 178.976227 2639.072266 180.0354 12359.833008 180.068634 2178088.0 180.094131 11648.862305 180.101654 14480.970703 192.789124 2413.553223 197.110107 2971.395752 216.373169 2391.741455 217.330185 2315.800537 226.001221 3518.09375 226.027237 15660.578125 226.036835 6875.882324 226.073944 2147987.5 226.119888 16934.513672 226.132935 4851.985352 243.213547 5240.375977 243.252136 3943.697021 243.287094 5957.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016343389 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)OC(C)=O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-4-7(9(13)14)11-8(10(15)16)5(2)17-6(3)12/h5,7-8,11H,4H2,1-3H3,(H,13,14)(H,15,16)/t5-,7?,8+/m1/s1 INCHIAUX=VKBCBQUBOAKPTC-SPJKNGHFSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:3068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343389 SCANS=362 53.965469 2401.472168 55.629929 2118.376709 56.050331 45929.785156 57.034489 3384.30249 57.058739 9692.980469 58.06601 35830.882812 59.049889 6772.255859 62.005138 11119.775391 62.008011 3653.759521 68.050331 4607.460938 68.596497 2804.78125 69.034103 6901.607422 69.070618 5394.319824 69.074051 2483.442871 70.065971 16635.845703 71.073914 2835.405029 74.024544 3547.071289 74.060707 8754.21582 74.600281 2560.667725 81.070473 5000.471191 81.239273 2719.677979 82.065567 5025.408203 84.045197 4909.95459 84.081337 22370.007812 85.088867 16410.4375 86.060631 4268.889648 87.044647 31475.056641 88.076317 3740.638428 92.549057 6175.621582 92.554489 5194.135742 96.081223 174682.640625 96.085709 3106.906982 96.087517 5455.731445 98.060387 32798.464844 98.090431 3376.674805 98.096786 69386.015625 102.055321 102793.453125 102.060966 1875.558472 102.062286 3671.289795 102.091667 7077.939453 108.995483 6882.983887 114.055222 9715.5 114.091591 192798.03125 114.099876 4736.778809 115.397957 3412.706543 116.070824 47366.136719 122.027092 58737.25 124.075447 21828.568359 126.054787 16114.318359 132.100601 3616.815918 139.029922 7474.534668 140.03746 34526.320312 142.086166 918258.3125 144.065643 33187.304688 144.101318 5447.612793 145.049271 17499.599609 145.084015 5874.086426 152.01178 14475.801758 152.016998 9501.038086 152.03746 2091706.0 152.062729 14987.833008 152.070267 7703.649414 156.101349 23550.234375 160.096649 914608.375 166.024094 8301.606445 166.053101 1259846.125 166.082443 10795.745117 170.080963 275453.8125 170.093201 4843.447754 170.102402 4624.21875 188.056732 7448.697266 188.091553 1218043.625 202.107193 338114.28125 206.10199 88190.414062 230.014191 8507.651367 230.102646 17761.726562 247.971115 31202.236328 248.025421 5099056.0 248.066925 30604.625 248.07869 26415.583984 248.111267 202707.15625 248.155869 4899.92627 248.16481 3483.399902 248.199188 4263.447754 248.235916 10035.833984 END IONS BEGIN IONS TITLE=CCMSLIB00016343390 PEPMASS=270.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)OC(C)=O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-4-7(9(13)14)11-8(10(15)16)5(2)17-6(3)12/h5,7-8,11H,4H2,1-3H3,(H,13,14)(H,15,16)/t5-,7?,8+/m1/s1 INCHIAUX=VKBCBQUBOAKPTC-SPJKNGHFSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343390 SCANS=363 59.440182 1820.639893 82.103867 1951.163208 83.010696 4488.932617 83.958344 2069.529053 92.549828 3161.0979 92.554459 2616.57666 97.686852 1972.872925 98.096718 4949.080078 120.078293 5100.57373 121.065163 3766.334717 122.093887 2853.943848 148.072983 8700.797852 164.067871 17962.830078 166.047241 21758.445312 166.083694 43638.445312 182.078156 15721.46582 184.057907 3814.464844 192.062592 2894.564941 205.2957 2098.513916 206.078217 7727.210938 208.094376 7261.896484 210.073227 161574.65625 224.088943 8383.671875 224.142593 2837.27417 228.083694 2326.142578 252.08374 175114.578125 252.111343 2984.603027 266.077759 2166.900635 270.094238 245723.984375 270.144409 4942.149414 270.240997 10422.764648 270.2789 7345.315918 270.314575 46609.867188 270.338074 1437.641968 289.135101 2335.931152 END IONS BEGIN IONS TITLE=CCMSLIB00016343391 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c1-2-7(11(17)18)13-8(12(19)20)5-6-21-10(16)4-3-9(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)(H,17,18)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=VLILPNFABQEOFS-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:3123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343391 SCANS=364 54.183571 1723.973633 55.180359 1970.035278 55.714279 1819.699585 56.050411 1899.856934 62.706051 1997.132446 65.522232 2048.057129 70.065697 2722.774414 75.594749 2036.861572 92.553963 2530.487793 96.081108 15507.026367 101.023354 6254.650391 101.059883 2362.839111 107.39698 1967.399414 114.05497 2631.037109 114.091431 15787.47168 115.613419 2106.94873 116.07061 4378.848633 130.085922 2808.306396 142.086151 317623.65625 159.618683 2422.189697 160.096664 82529.132812 160.110031 3968.965088 188.091568 60948.648438 188.105453 2225.929932 206.101913 22708.822266 260.085358 5707.933105 260.112427 90098.335938 306.092133 12969.722656 306.121063 52022.59375 306.24472 2680.19458 306.279938 4345.318848 END IONS BEGIN IONS TITLE=CCMSLIB00016343392 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c1-2-7(11(17)18)13-8(12(19)20)5-6-21-10(16)4-3-9(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)(H,17,18)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=VLILPNFABQEOFS-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343392 SCANS=365 52.17342 1698.324463 53.38269 1686.175537 60.464909 1970.203003 60.50555 1782.368164 62.98267 2547.509766 70.06575 9619.674805 71.453339 2264.366943 74.060669 3164.439697 81.061348 2163.182617 84.081421 5018.536133 84.915398 2186.307373 88.881706 1887.287354 92.553177 4689.166016 96.075523 3225.036377 96.0812 32484.441406 100.307709 2222.633301 101.023666 22782.447266 102.055099 6242.086914 112.274391 2142.689941 114.055122 5866.621582 114.091507 43270.777344 116.070976 12916.251953 122.442574 2158.829834 130.086029 11979.003906 132.101593 3220.507812 142.086121 847321.4375 144.835938 2590.638184 160.060516 3737.101562 160.086227 5070.494629 160.096573 243151.078125 174.076553 2522.540283 188.091492 209321.234375 203.056061 3653.007812 206.082367 5271.706055 206.102005 101346.351562 213.618958 2294.401367 214.914124 2578.073242 221.039917 4594.670898 260.112427 253631.28125 265.030457 5559.256836 306.082214 5344.200684 306.117676 195762.21875 306.242371 6069.904297 306.279297 7809.598633 END IONS BEGIN IONS TITLE=CCMSLIB00016343393 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c1-2-7(11(17)18)13-8(12(19)20)5-6-21-10(16)4-3-9(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)(H,17,18)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=VLILPNFABQEOFS-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343393 SCANS=366 54.672272 2826.494385 56.05032 5961.441895 58.066051 4393.51123 68.05011 3154.141357 69.070877 2491.416748 70.065804 31840.765625 73.029037 5015.619629 74.060661 6667.285156 78.011757 2623.253906 84.081306 11840.693359 92.550827 10535.311523 96.081253 87865.148438 101.023743 68865.757812 101.33033 2395.30542 102.05526 12402.598633 103.039223 5593.22998 103.550598 2454.740234 108.513527 2861.695312 114.055206 23174.945312 114.091614 136097.625 114.097801 3055.97583 116.070709 38365.082031 119.033943 4817.008789 124.075737 4451.717285 130.086121 31286.25 132.101517 6807.401855 142.062988 15924.350586 142.068329 10368.317383 142.086166 2387377.75 142.109283 15511.146484 142.134628 3075.838135 160.061646 5109.507812 160.096634 811463.0625 188.091553 826639.5 191.976959 19331.857422 203.054611 13842.422852 206.102127 382828.0 214.1073 7333.425293 260.112579 719123.625 295.923004 2769.46167 306.117828 665920.9375 306.242157 4087.674805 306.279388 10454.53418 END IONS BEGIN IONS TITLE=CCMSLIB00016343394 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c1-2-7(11(17)18)13-8(12(19)20)5-6-21-10(16)4-3-9(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)(H,17,18)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=VLILPNFABQEOFS-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343394 SCANS=367 51.133751 1590.679077 52.331669 1683.285645 70.065826 3623.062988 92.550888 5328.826172 96.081169 13490.28125 99.037827 2005.077026 101.023628 8539.938477 114.055161 2942.708984 114.091652 16611.009766 116.070824 3146.196777 121.065147 3755.802734 130.086197 4702.617188 142.086166 375747.84375 160.096649 106741.648438 160.110001 5181.209961 185.187592 2230.942627 188.091553 75618.328125 202.991516 2027.162964 203.054016 4717.57666 206.101898 36467.316406 206.11998 2331.321533 220.05835 4158.063477 260.089172 4448.143066 260.112396 110213.664062 263.267792 2377.244873 306.093079 53415.371094 306.119141 58544.605469 306.207367 2423.367188 306.241333 6382.875977 306.277771 5310.842773 END IONS BEGIN IONS TITLE=CCMSLIB00016343395 PEPMASS=328.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c1-2-7(11(17)18)13-8(12(19)20)5-6-21-10(16)4-3-9(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)(H,17,18)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=VLILPNFABQEOFS-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343395 SCANS=368 50.70126 1838.676758 69.972366 2140.656006 82.575523 1922.44873 82.934669 2019.141113 92.549637 3985.042969 92.554626 2229.670654 117.987617 3071.339111 121.604057 2005.803223 128.272949 2284.396484 141.015564 13302.341797 148.034256 35594.574219 154.412247 2505.364502 160.034195 2440.75 164.067566 2859.852295 176.886688 1995.11499 180.923782 2064.626709 182.078278 2729.802734 197.041885 35782.847656 207.588684 2272.122314 210.072723 11195.322266 220.093552 4863.37207 224.052841 7300.130371 228.083405 6038.221191 238.081787 5910.1875 238.105072 3234.635986 242.039169 57590.769531 242.06311 62409.875 264.103302 2962.799316 274.609192 2275.474365 282.069336 13001.073242 282.092377 3867.580078 311.259308 2308.154297 311.294067 5874.050293 328.070343 40161.882812 328.105286 179130.421875 328.319275 7969.694824 328.355286 4583.586426 END IONS BEGIN IONS TITLE=CCMSLIB00016343396 PEPMASS=328.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c1-2-7(11(17)18)13-8(12(19)20)5-6-21-10(16)4-3-9(14)15/h7-8,13H,2-6H2,1H3,(H,14,15)(H,17,18)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=VLILPNFABQEOFS-MQWKRIRWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343396 SCANS=369 54.09713 1765.840698 60.528721 1903.134155 74.18837 1822.916748 92.550484 7456.223145 118.749397 2314.890137 120.279213 2469.30835 124.036812 3683.911621 126.052147 3317.401611 132.28215 2010.302124 138.052475 3665.187744 141.015518 24685.126953 142.085754 6226.865723 145.142914 2146.831787 164.067642 9099.891602 182.078384 15202.795898 191.976517 11866.083008 197.041809 103328.140625 210.073486 30783.955078 220.093048 11644.177734 224.052582 23657.109375 225.036682 7020.166992 228.08371 24222.796875 238.104004 5744.459961 242.062851 187704.140625 282.094543 12925.969727 293.245575 3652.067627 306.478699 2732.424561 311.292084 3757.819092 328.099457 632683.375 328.283905 3279.706543 328.320251 2688.35376 END IONS BEGIN IONS TITLE=CCMSLIB00016343397 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-2-11(12(14)15)13-9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15) INCHIAUX=KCDJTVBLSBGDOY-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343397 SCANS=370 51.023991 47561.335938 58.065842 132794.984375 77.039467 92482.53125 79.05484 172880.6875 92.550537 183955.546875 95.049477 81964.757812 101.046318 43303.402344 103.054749 192125.375 105.039047 59390.621094 105.055511 210979.21875 105.070198 34826072.0 105.081596 136996.5 105.08493 232605.359375 116.070999 184226.796875 121.064072 51190.324219 126.833443 40209.433594 162.127502 18185692.0 190.918045 54950.222656 191.089294 300396.5 208.132919 14122698.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343398 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-2-11(12(14)15)13-9-8-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15) INCHIAUX=KCDJTVBLSBGDOY-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343398 SCANS=371 51.023441 20153.34375 58.065731 50783.902344 61.05563 19740.40625 64.538101 21587.484375 66.953056 19254.8125 77.039017 48941.15625 79.054657 66601.429688 82.558746 19492.755859 92.552879 49665.546875 95.049438 40327.910156 95.060463 44613.886719 103.054626 61269.832031 105.070213 12978467.0 105.076019 160597.765625 105.08139 103228.460938 105.08493 99634.679688 116.070824 68135.78125 117.573357 25457.832031 119.335022 28107.501953 122.088547 418646.625 129.924698 22401.490234 140.037506 147610.4375 146.096939 38436.800781 152.118118 959462.0625 152.13031 50324.625 157.891098 21760.03125 162.115479 108806.65625 162.127518 7111067.0 174.111328 38205.230469 178.114182 108110.875 206.110138 72545.867188 208.08342 50392.75 208.090698 58600.382812 208.098724 101658.523438 208.133759 5983715.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343399 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-2-12(14(18)19)15-6-5-9-8-16-13-4-3-10(17)7-11(9)13/h3-4,7-8,12,15-17H,2,5-6H2,1H3,(H,18,19) INCHIAUX=UWQUHUSDSLLTMZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343399 SCANS=372 50.447071 1924.750366 54.268829 1907.687134 57.729839 2213.041016 58.06596 22019.076172 70.554497 1779.171875 71.682098 2050.901123 80.957497 1951.688843 84.968033 2173.349854 86.060371 2674.037842 89.441353 2204.281982 89.491966 2151.419189 91.054733 18182.560547 92.550217 4632.062988 92.555359 2035.250122 99.09198 29765.683594 105.070183 23399.945312 106.073418 3611.911865 109.064934 2226.724121 119.049294 24495.804688 120.690948 2371.897705 122.096367 21564.851562 127.086601 850125.3125 127.111504 2852.509521 132.080811 5950.344727 137.05954 372779.84375 159.091766 5082.220703 160.075607 8490.425781 174.091263 9020.170898 178.087311 2530.945557 217.133011 10671.245117 245.091553 6571.242676 263.138611 756314.8125 263.2547 12373.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016343400 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-2-12(14(18)19)15-6-5-9-8-16-13-4-3-10(17)7-11(9)13/h3-4,7-8,12,15-17H,2,5-6H2,1H3,(H,18,19) INCHIAUX=UWQUHUSDSLLTMZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343400 SCANS=373 54.691521 7291.019531 66.420967 6702.714355 68.928429 6193.375 70.065804 20180.408203 71.982788 99725.992188 77.039886 6422.880371 77.115692 6541.291992 81.239151 7476.530273 85.645859 8223.026367 86.01062 15273.051758 86.015419 165292.65625 88.076134 30696.076172 90.977089 327720.8125 91.344513 7595.205566 92.55304 28451.96875 115.054077 48305.414062 116.070671 108323.773438 117.057243 26179.03125 132.08075 114078.617188 133.064255 14653.131836 134.059738 67393.640625 142.065231 17611.550781 143.072693 9891.553711 146.059616 10890.257812 148.07547 729003.25 158.963928 79438.71875 159.067062 12422.359375 160.024124 16193.900391 160.047806 87946.59375 160.053757 48085.867188 160.075485 14188419.0 160.097351 93237.703125 160.103195 98549.148438 160.111053 32189.660156 207.956665 87246.757812 263.096619 10803.348633 263.138672 495404.78125 263.255707 14719.573242 END IONS BEGIN IONS TITLE=CCMSLIB00016343401 PEPMASS=285.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-2-12(14(18)19)15-6-5-9-8-16-13-4-3-10(17)7-11(9)13/h3-4,7-8,12,15-17H,2,5-6H2,1H3,(H,18,19) INCHIAUX=UWQUHUSDSLLTMZ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343401 SCANS=374 55.541279 2724.634766 55.62199 2345.398193 71.624489 2776.074219 71.978706 7339.728027 71.982773 164309.03125 71.985817 3058.952148 73.908981 2925.666504 77.092567 2725.175781 77.389572 2520.852539 85.019051 2741.993652 86.015381 409304.78125 90.977119 670440.875 90.988953 4584.069824 92.55127 5538.322754 94.631973 3227.853516 102.146744 2799.666504 121.507233 2789.015869 126.05249 77725.296875 138.052399 180388.65625 138.242737 3350.966309 148.034393 17938.642578 149.008774 3437.871094 149.018433 185155.578125 149.037079 35222.148438 154.002274 22673.166016 156.174637 32076.308594 158.963867 195397.84375 160.075424 76216.179688 170.118484 3303.785645 176.065964 3955.159668 180.363968 3013.238281 182.05748 44937.742188 185.175919 5366.941406 186.213791 3035.821045 199.06459 4354.795898 199.083969 235337.234375 199.102722 5871.721191 199.895416 3619.914062 207.956635 246534.9375 221.989365 59687.339844 229.165955 3351.247314 239.114487 9239.833984 244.110336 6977.125 267.110382 10393.447266 285.120453 1188915.875 285.326538 15702.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016343402 PEPMASS=212.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C6H13NO5S/c1-2-5(6(8)9)7-3-4-13(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H,10,11,12) INCHIAUX=JSSXKSGLYYWSJX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343402 SCANS=375 56.05093 52869.121094 56.714409 9845.675781 57.05859 9468.333984 70.062943 9856.50293 70.066261 49235.363281 78.218208 13163.59082 83.432167 10953.269531 84.081337 239033.875 84.119186 11627.322266 85.089287 20352.457031 90.274338 11410.97168 91.193428 11375.036133 92.553337 62821.890625 93.215042 11893.637695 106.266808 13260.917969 108.011673 1428950.25 108.020432 56175.65625 109.005409 17494.613281 116.070297 27306.316406 126.021782 14837.277344 148.042084 177722.4375 148.0522 45416.496094 166.052536 23416672.0 166.082458 226005.484375 166.090378 123095.726562 166.09874 62345.785156 166.106995 44677.113281 196.809738 12774.245117 212.057449 2593520.5 212.111542 15788.00293 END IONS BEGIN IONS TITLE=CCMSLIB00016343403 PEPMASS=229.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C6H13NO5S/c1-2-5(6(8)9)7-3-4-13(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H,10,11,12) INCHIAUX=JSSXKSGLYYWSJX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343403 SCANS=376 53.013859 2816.796143 56.050659 2589.486084 58.066399 2234.989502 70.065948 2197.113281 72.040627 1892.151001 80.781616 1882.720337 84.081329 9170.862305 92.553268 10394.62793 94.168739 1971.815186 98.291367 2217.022461 108.011612 36629.914062 124.022926 3321.767334 144.080597 4281.771973 148.042725 5969.937988 153.243423 2569.365967 166.023849 11219.335938 166.053131 1530270.125 166.075317 7891.902832 166.082352 10924.696289 180.068695 3428.521484 181.071869 16626.162109 182.064117 37229.75 183.067429 228240.0 206.413254 2197.155518 212.058472 993099.8125 212.099869 6527.593262 229.073135 72543.695312 229.13324 27894.28125 229.234665 2660.039062 229.271225 5602.98584 END IONS BEGIN IONS TITLE=CCMSLIB00016343404 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2/c1-2-12(14(17)18)15-8-7-10-9-16-13-6-4-3-5-11(10)13/h3-6,9,12,15-16H,2,7-8H2,1H3,(H,17,18) INCHIAUX=NESJFYWMXHEWJY-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343404 SCANS=377 55.758049 184378.984375 66.465843 193209.59375 70.065819 873624.9375 77.039513 247756.78125 78.079193 214755.59375 88.076263 1542877.0 92.551399 1712766.125 110.65052 241289.375 115.054222 581843.6875 116.07077 7018321.5 117.057564 369873.3125 117.070107 1037281.375 118.065292 1086132.375 124.087219 899883.9375 132.080734 18619160.0 139.563217 243962.09375 143.073334 793349.8125 143.248016 253892.5 144.036789 340000.5 144.050461 791522.5 144.05722 2248619.75 144.062103 1798309.625 144.080704 312402080.0 144.09967 1589540.0 144.104294 2171869.75 144.111038 689593.125 201.138596 378735.03125 206.039658 330166.75 216.148621 275882.28125 247.117691 430654.3125 247.143768 13298715.0 262.54303 233176.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343405 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-2-11(12(15)16)13-8-7-9-3-5-10(14)6-4-9/h3-6,11,13-14H,2,7-8H2,1H3,(H,15,16) INCHIAUX=BAQLZOCGEINGLF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch2_P2_E5.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343405 SCANS=378 53.37038 1987.057983 53.694611 1949.467773 56.897419 2136.462646 57.0079 1803.522095 57.070721 2441.695068 58.06599 3768.391846 60.610641 2123.732422 70.614853 2126.813965 71.086411 3780.414795 72.081497 3090.906738 74.060707 3844.029053 77.039192 3361.649902 77.957413 2159.736816 78.395264 2388.938721 79.054764 4552.331055 83.060966 35794.027344 91.054878 12456.186523 92.551712 7229.567871 95.060837 93520.359375 102.055496 4448.026855 103.054893 5081.478516 105.055649 8244.40332 105.070236 1182986.375 105.081528 5429.532715 105.08445 5572.021484 107.967056 2113.668945 110.951286 2107.702881 112.087212 142489.71875 113.963913 5687.751465 119.073013 6271.929199 121.064934 74506.671875 126.102577 3809.341797 131.974243 5167.702148 132.065689 4895.996582 132.08075 2512.376465 135.669174 2107.494385 137.059433 4828.165527 138.102814 3737.77832 141.958847 4925.607422 142.159012 24364.554688 143.085983 2591.645752 146.096527 5334.694824 159.968903 9305.238281 160.111954 168841.03125 162.127274 2850.223145 177.074554 4508.419434 178.122482 288700.375 180.101166 11169.476562 188.106781 32345.214844 189.074051 3464.352539 206.117386 359523.1875 222.196182 3648.968994 224.127869 730570.875 224.164001 11522.919922 224.17482 6495.17334 224.211868 629418.4375 240.502441 2373.864258 END IONS BEGIN IONS TITLE=CCMSLIB00016343406 PEPMASS=434.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc(OC)c1O INCHI=InChI=1S/C19H23N5O7/c1-29-11-3-9(4-12(30-2)16(11)27)6-20-19-22-17-15(18(28)23-19)21-8-24(17)14-5-10(26)13(7-25)31-14/h3-4,8,10,13-14,25-27H,5-7H2,1-2H3,(H2,20,22,23,28)/t10-,13+,14+/m0/s1 INCHIAUX=QWHLQMANSLVIFM-ZLKJLUDKSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343406 SCANS=379 52.530762 2031.704346 75.389313 2223.911377 85.029457 2941.853027 86.096588 2954.694336 92.549988 3049.078125 114.000969 4390.387695 130.638519 2819.439209 136.0616 372935.34375 140.97316 2316.582031 148.061493 11404.850586 152.056717 17701.509766 167.058228 3781.939697 167.069977 180219.40625 268.103302 19484.183594 302.124054 218132.46875 302.159515 5349.103027 328.142395 3616.0625 434.16626 141042.171875 434.393707 2709.516113 END IONS BEGIN IONS TITLE=CCMSLIB00016343407 PEPMASS=434.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc(OC)c1O INCHI=InChI=1S/C19H23N5O7/c1-29-11-3-9(4-12(30-2)16(11)27)6-20-19-22-17-15(18(28)23-19)21-8-24(17)14-5-10(26)13(7-25)31-14/h3-4,8,10,13-14,25-27H,5-7H2,1-2H3,(H2,20,22,23,28)/t10-,13+,14+/m0/s1 INCHIAUX=QWHLQMANSLVIFM-ZLKJLUDKSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343407 SCANS=380 61.09103 2473.881104 61.443001 2510.391113 64.092583 2752.188965 69.033836 3342.17627 92.550743 10115.633789 115.039207 3567.430908 122.07135 17708.408203 133.049576 5307.350586 136.06163 1034083.25 136.083054 9162.760742 148.061356 26401.744141 167.070053 469323.40625 178.071487 6998.098633 268.103363 58042.902344 268.147095 3294.671143 271.023987 3862.594482 302.124176 671970.9375 313.08551 4741.127441 354.174225 3637.928955 390.753479 3322.2229 403.926392 3284.169434 416.383881 3576.629883 419.29425 3035.880859 434.16629 390405.15625 434.228577 6197.356445 434.396423 5501.11084 END IONS BEGIN IONS TITLE=CCMSLIB00016343408 PEPMASS=320.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2c(O)cccc2C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H17NO6/c1-22-12-6-9(7-13(23-2)15(12)19)8-17-14-10(16(20)21)4-3-5-11(14)18/h3-7,17-19H,8H2,1-2H3,(H,20,21) INCHIAUX=OHAZSBLZFLSEMF-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343408 SCANS=381 52.13253 25126.404297 66.047638 35755.164062 78.046944 230873.171875 81.034599 31115.708984 85.565109 27737.927734 92.549057 76223.859375 92.554077 44856.296875 95.049393 74834.96875 106.041344 150948.53125 107.049728 36542.609375 122.036079 76006.234375 123.035713 69648.773438 123.04406 748000.5 124.052147 297106.375 134.036194 56054.820312 135.044144 41643.457031 136.029297 64282.449219 136.039154 1036724.1875 137.059784 81126.84375 145.297913 37052.53125 151.038391 171212.328125 152.046677 363716.09375 154.049637 768567.8125 166.033707 61449.515625 167.000504 52255.863281 167.015503 98513.953125 167.02417 93703.664062 167.031845 193935.25 167.040924 580529.3125 167.046738 575000.625 167.070114 84489632.0 167.092957 336672.5 167.09993 631976.125 167.107956 244366.484375 167.116394 90430.054688 167.132904 101469.132812 168.115631 73671.625 176.239182 33596.738281 221.177383 74053.3125 275.2901 38190.578125 302.091461 138890.875 320.102051 91523.65625 320.294647 118382.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016343409 PEPMASS=342.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2c(O)cccc2C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H17NO6/c1-22-12-6-9(7-13(23-2)15(12)19)8-17-14-10(16(20)21)4-3-5-11(14)18/h3-7,17-19H,8H2,1-2H3,(H,20,21) INCHIAUX=OHAZSBLZFLSEMF-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343409 SCANS=382 50.089149 1654.959473 53.74139 1538.87207 58.116161 1836.716675 67.187973 2088.397461 72.894897 2191.27832 77.18145 2258.820801 78.346413 2316.381592 92.552658 11623.101562 114.728287 2316.6604 116.07058 2044.829102 116.081596 11372.110352 117.069992 25544.859375 117.08503 2448.702881 147.065598 2602.559814 158.0923 4492.081543 167.070053 383917.6875 168.073441 4144.99707 176.03157 12850.237305 176.091553 16607.404297 176.137177 2504.29126 189.051956 423325.96875 207.062698 7819.52832 227.903473 2745.570801 230.079224 5299.297363 249.735687 2611.594727 298.104401 22481.621094 313.664062 2442.258545 342.093597 8626.666992 END IONS BEGIN IONS TITLE=CCMSLIB00016343410 PEPMASS=241.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C11H16N2O4/c1-7(14)13-12-6-8-4-9(16-2)11(15)10(5-8)17-3/h4-5,12,15H,6H2,1-3H3,(H,13,14) INCHIAUX=RUODHQFJCXZWOW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343410 SCANS=383 50.494431 3231.373047 51.367859 3512.320068 53.00351 3618.29126 59.766941 3178.070312 60.281479 3113.353516 65.141296 3423.141602 69.045464 96914.84375 74.378853 3819.227051 75.056053 3768.99292 78.047028 14267.592773 79.055 5203.899414 87.050346 6654.113281 87.055817 214686.453125 87.060257 3391.973877 87.06131 4909.060059 92.548126 8332.045898 92.553642 9215.09375 93.924232 4429.095215 95.049263 11477.696289 104.992577 4197.330078 106.041634 14997.303711 107.049599 6693.561035 121.051933 5363.96875 122.036377 5509.292969 122.059731 10159.857422 123.044083 83517.976562 124.051987 28088.037109 134.036255 4650.748047 137.059616 5336.336426 138.054443 5602.911133 139.062729 8568.139648 150.054993 17520.417969 151.039078 12329.146484 152.034714 6687.468262 152.046509 40936.773438 154.061569 20919.974609 166.049652 10072.194336 167.006042 8769.963867 167.031891 19848.587891 167.040741 53839.078125 167.04657 49386.15625 167.070114 8161634.5 167.092896 34794.441406 167.099854 61921.074219 167.108032 19661.519531 167.125092 9541.631836 168.073807 4639.688477 182.057556 5972.329102 182.080978 433875.875 197.08638 4622.666992 200.238113 6070.692871 214.085907 11162.19043 241.097275 45180.796875 241.11853 8321.908203 END IONS BEGIN IONS TITLE=CCMSLIB00016343411 PEPMASS=302.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3nc[nH]c23)cc(OC)c1O INCHI=InChI=1S/C14H15N5O3/c1-21-9-3-8(4-10(22-2)12(9)20)5-15-13-11-14(17-6-16-11)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19) INCHIAUX=BEDVMCZXUOLIRE-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343411 SCANS=384 56.70187 2279.517822 59.061321 6562.178711 62.45871 2401.05957 77.156792 2690.289551 83.078079 7461.262695 85.076767 3723.061523 90.037788 12620.0 92.549637 2860.107178 94.069878 3533.647949 95.078003 6362.554688 97.093567 5644.753418 98.08886 10095.338867 108.096947 6846.233887 109.085739 2791.586426 109.093407 193323.46875 110.077171 6928.434082 110.088966 6569.395996 112.947647 3276.491699 118.03244 5595.273926 119.035378 4721.430176 120.073021 6897.207031 122.088516 9347.375 123.044151 9047.557617 123.099426 3416.137451 123.108833 82650.171875 123.117767 3108.202881 124.05188 3702.85376 126.102478 8365.955078 133.093124 54970.929688 135.681061 2698.713135 136.015686 3192.199707 136.041428 16442.478516 136.044052 29395.628906 136.061646 3133118.75 136.078781 24613.128906 136.083084 24001.955078 136.08934 8078.097656 136.10173 4000.407471 137.04628 3966.380371 137.055496 3525.479248 137.06633 15934.029297 138.119476 80300.617188 139.139114 8301.803711 140.135101 523098.9375 148.103745 124363.109375 150.119461 47636.257812 152.046356 5865.946289 164.133575 5623.011719 165.13028 376001.5625 167.070068 1490860.375 167.081604 18746.916016 167.092407 12668.180664 167.098923 9708.621094 167.145706 46449.523438 168.129684 3623.497314 218.13678 3008.974609 269.139343 4675.229492 302.151337 3250.838379 302.240692 8688.461914 END IONS BEGIN IONS TITLE=CCMSLIB00016343412 PEPMASS=302.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3nc[nH]c23)cc(OC)c1O INCHI=InChI=1S/C14H15N5O3/c1-21-9-3-8(4-10(22-2)12(9)20)5-15-13-11-14(17-6-16-11)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19) INCHIAUX=BEDVMCZXUOLIRE-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343412 SCANS=385 58.958111 6468.255859 78.047127 9164.06543 86.242493 8891.790039 87.041672 6966.431641 92.55378 34443.316406 102.0914 53322.152344 123.044167 28004.726562 123.116508 12188.697266 124.051727 13181.572266 136.015396 11620.466797 136.033752 27548.111328 136.039963 75802.164062 136.044601 47070.101562 136.06163 10460755.0 136.078918 64215.921875 136.083267 72531.882812 136.089355 22835.482422 136.113464 9070.633789 137.046036 8533.258789 148.061844 8930.376953 152.046417 22384.837891 167.007477 12252.996094 167.040665 45205.671875 167.070068 6837264.5 167.093063 33318.21875 167.099716 44359.507812 167.108139 18957.5625 197.205887 8019.416016 221.213181 9036.408203 236.482483 8564.376953 239.703857 9560.529297 302.124847 53426.445312 302.194824 87044.734375 302.247894 21763.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016343413 PEPMASS=302.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3nc[nH]c23)cc(OC)c1O INCHI=InChI=1S/C14H15N5O3/c1-21-9-3-8(4-10(22-2)12(9)20)5-15-13-11-14(17-6-16-11)19-7-18-13/h3-4,6-7,20H,5H2,1-2H3,(H2,15,16,17,18,19) INCHIAUX=BEDVMCZXUOLIRE-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343413 SCANS=386 59.01627 2235.09375 60.98542 2150.469727 62.100849 1907.713257 82.623993 2106.41333 85.657707 2653.846924 88.329651 2237.136963 89.701271 2315.972412 92.551941 19946.966797 108.622383 2534.707275 112.946342 3217.93042 123.04435 8899.532227 124.051872 5137.611816 136.033752 5534.498535 136.040024 12120.415039 136.044708 8748.432617 136.061691 1880945.125 136.078964 10681.941406 136.083511 13993.135742 137.059189 2564.326904 148.061188 14345.09668 152.047089 3983.908936 167.041138 9398.704102 167.070129 1596876.625 167.092773 6315.318848 167.099792 12343.193359 202.107651 3849.947266 269.140289 4254.846191 302.065308 7184.869629 302.124725 50273.351562 302.194763 8443.211914 302.245087 9971.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016343414 PEPMASS=434.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O INCHI=InChI=1S/C19H23N5O7/c1-29-10-3-9(4-11(30-2)14(10)26)5-20-17-13-18(22-7-21-17)24(8-23-13)19-16(28)15(27)12(6-25)31-19/h3-4,7-8,12,15-16,19,25-28H,5-6H2,1-2H3,(H,20,21,22)/t12-,15-,16-,19-/m1/s1 INCHIAUX=WDPQHNDJXZITPS-BGIGGGFGSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343414 SCANS=387 52.530762 2031.704346 75.389313 2223.911377 85.029457 2941.853027 86.096588 2954.694336 92.549988 3049.078125 114.000969 4390.387695 130.638519 2819.439209 136.0616 372935.34375 140.97316 2316.582031 148.061493 11404.850586 152.056717 17701.509766 167.058228 3781.939697 167.069977 180219.40625 268.103302 19484.183594 302.124054 218132.46875 302.159515 5349.103027 328.142395 3616.0625 434.16626 141042.171875 434.393707 2709.516113 END IONS BEGIN IONS TITLE=CCMSLIB00016343415 PEPMASS=434.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1O INCHI=InChI=1S/C19H23N5O7/c1-29-10-3-9(4-11(30-2)14(10)26)5-20-17-13-18(22-7-21-17)24(8-23-13)19-16(28)15(27)12(6-25)31-19/h3-4,7-8,12,15-16,19,25-28H,5-6H2,1-2H3,(H,20,21,22)/t12-,15-,16-,19-/m1/s1 INCHIAUX=WDPQHNDJXZITPS-BGIGGGFGSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343415 SCANS=388 61.09103 2473.881104 61.443001 2510.391113 64.092583 2752.188965 69.033836 3342.17627 92.550743 10115.633789 115.039207 3567.430908 122.07135 17708.408203 133.049576 5307.350586 136.06163 1034083.25 136.083054 9162.760742 148.061356 26401.744141 167.070053 469323.40625 178.071487 6998.098633 268.103363 58042.902344 268.147095 3294.671143 271.023987 3862.594482 302.124176 671970.9375 313.08551 4741.127441 354.174225 3637.928955 390.753479 3322.2229 403.926392 3284.169434 416.383881 3576.629883 419.29425 3035.880859 434.16629 390405.15625 434.228577 6197.356445 434.396423 5501.11084 END IONS BEGIN IONS TITLE=CCMSLIB00016343416 PEPMASS=276.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ccc(O)cc2)cc(OC)c1O INCHI=InChI=1S/C15H17NO4/c1-19-13-7-10(8-14(20-2)15(13)18)9-16-11-3-5-12(17)6-4-11/h3-8,16-18H,9H2,1-2H3 INCHIAUX=VHZAWMJLRGKFFT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343416 SCANS=389 53.003239 121969.242188 64.031609 130621.070312 65.039169 111104.53125 66.047333 162097.609375 75.270599 87733.710938 77.039467 145522.921875 78.046883 1051549.375 79.054703 238084.4375 81.034027 88791.585938 81.642891 98117.773438 86.212273 102967.640625 92.025871 150359.5 92.049744 178404.125 92.551033 693968.875 95.049362 383540.9375 96.056648 115104.398438 105.03334 166465.90625 106.041412 1117430.375 107.049332 246203.078125 109.052963 118789.359375 110.060242 5715392.0 110.066269 96855.117188 122.036499 432141.6875 122.05909 270523.46875 123.043961 5351464.5 124.051857 1892540.625 134.036301 527281.875 135.043655 227820.515625 137.059662 688094.25 151.038452 1046712.375 152.046463 2468452.0 165.055008 171960.171875 167.006592 425335.46875 167.031708 1095937.25 167.040726 3097624.25 167.046616 2857059.5 167.069962 433312640.0 167.092606 1697430.75 167.099762 3087445.0 167.107941 1017172.125 167.116165 570034.75 167.125092 471898.125 168.040909 204307.03125 168.073044 1196198.25 169.076508 124997.367188 276.114624 185693.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343417 PEPMASS=276.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ccc(O)cc2)cc(OC)c1O INCHI=InChI=1S/C15H17NO4/c1-19-13-7-10(8-14(20-2)15(13)18)9-16-11-3-5-12(17)6-4-11/h3-8,16-18H,9H2,1-2H3 INCHIAUX=VHZAWMJLRGKFFT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343417 SCANS=390 52.454731 2568.225098 56.867649 2307.498291 65.039574 3291.370605 78.047012 18052.496094 79.054703 6054.682617 81.034157 3490.360352 81.044907 3284.686523 85.057007 2916.450928 88.204407 2781.308838 92.551453 8422.24707 94.671417 3353.156738 95.049332 9158.640625 106.041206 17033.720703 109.028267 4130.200684 109.05246 3767.178467 110.060287 121989.054688 121.599968 2830.581299 122.036491 12523.246094 122.059761 9495.09668 122.071487 6299.020996 123.037102 2710.578857 123.043991 107220.671875 124.051949 44283.957031 124.075241 5378.119141 134.036194 8240.773438 135.043869 4823.992188 137.059555 8098.977539 138.032135 3436.559082 151.038544 26831.705078 152.046677 49288.359375 153.053864 4095.762695 162.095581 4273.975586 167.006134 6609.720703 167.023453 9973.362305 167.031937 28119.859375 167.040741 60648.921875 167.046585 55393.9375 167.070084 8986534.0 167.09285 40380.699219 167.099823 67792.148438 167.116455 10149.577148 167.125748 11334.462891 168.073456 25545.988281 188.106918 4973.341309 216.116119 3761.876221 244.169464 4299.438477 261.099243 5655.893555 276.12027 30031.917969 276.196747 5556.698242 281.823883 2935.644287 END IONS BEGIN IONS TITLE=CCMSLIB00016343418 PEPMASS=532.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc(OC)c1O INCHI=InChI=1S/C25H29N3O8S/c1-25(2)20(24(33)34)28-22(32)18(23(28)37-25)27-21(31)17(13-5-7-14(29)8-6-13)26-11-12-9-15(35-3)19(30)16(10-12)36-4/h5-10,17-18,20,23,26,29-30H,11H2,1-4H3,(H,27,31)(H,33,34)/t17?,18-,20+,23-/m1/s1 INCHIAUX=FESJGEGBBSLFFE-OLSFKQMLSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343418 SCANS=391 50.345139 33721.015625 52.207451 37726.332031 56.096779 36659.933594 57.615421 35871.601562 70.029381 47608.488281 70.065842 593747.9375 86.006378 85935.9375 89.751122 36517.800781 92.550293 175793.390625 95.049278 39023.605469 96.04483 137482.328125 99.044083 51230.949219 106.041161 89748.898438 107.049408 49896.851562 110.060013 41891.167969 113.984528 91174.898438 114.000992 15262658.0 114.017181 91440.289062 114.037109 256120.03125 114.055092 116109.046875 116.071037 198971.625 122.060081 188205.921875 123.044243 136516.28125 124.051651 75696.789062 128.070236 50093.273438 133.028336 70114.726562 134.059799 1382422.25 137.005585 458819.53125 137.070862 179753.78125 139.021576 125793.84375 139.08638 76508.859375 142.049805 143201.390625 148.075409 70693.304688 152.046402 128909.796875 160.028412 51701.425781 160.042419 3109703.5 160.056122 80533.421875 162.054611 356044.53125 163.021286 106072.453125 165.036255 52577.488281 165.065735 882618.0625 166.031296 52700.914062 167.041046 181816.875 167.070038 27305158.0 167.124954 53904.445312 169.042374 41880.808594 174.055527 108275.515625 174.090591 49049.867188 178.031494 310778.625 180.047363 1518804.875 183.05925 72694.414062 183.076416 123799.601562 185.091766 130646.976562 190.035553 40135.21875 190.049698 1166709.625 191.015717 75568.875 193.045349 70714.3125 193.060867 656242.75 194.027191 75728.914062 206.027466 233290.9375 208.042328 9455900.0 209.037491 56159.996094 211.053497 127464.351562 211.070908 2386730.0 211.091705 76846.53125 215.048203 214661.859375 216.101776 347404.90625 221.038513 51344.933594 222.044891 120494.609375 227.048019 179420.6875 228.033752 64476.695312 234.021439 1628074.125 237.030518 51519.796875 249.105103 50899.402344 252.031769 80962.40625 255.043213 371610.3125 275.083679 390787.625 277.100098 420136.3125 291.046509 59991.285156 303.078369 259930.65625 305.094482 689772.0 321.089844 1086345.625 331.073944 195629.421875 333.667938 47425.929688 349.084534 11296906.0 366.109985 717890.3125 391.29425 39902.53125 537.643616 50633.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016343419 PEPMASS=514.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc(OC)c1O INCHI=InChI=1S/C19H24N5O10P/c1-31-10-3-9(4-11(32-2)14(10)25)5-20-17-13-18(22-7-21-17)24(8-23-13)19-16(27)15(26)12(34-19)6-33-35(28,29)30/h3-4,7-8,12,15-16,19,25-27H,5-6H2,1-2H3,(H,20,21,22)(H2,28,29,30)/t12-,15-,16-,19-/m1/s1 INCHIAUX=UFDUPMWXSWMWTB-BGIGGGFGSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343419 SCANS=392 59.026211 2587.10376 64.413612 2307.62915 73.344582 2920.376221 73.379929 2268.341797 85.379631 2511.291504 90.977058 2791.328613 92.551231 5809.325684 97.028542 4526.372559 119.85556 2836.254883 136.06163 297843.1875 146.086655 2528.554688 148.061295 6112.386719 167.055649 6500.604492 167.070023 149012.09375 302.124207 159249.796875 302.160156 4397.122559 348.069611 71784.882812 514.133606 18894.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016343420 PEPMASS=536.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc(OC)c1O INCHI=InChI=1S/C19H24N5O10P/c1-31-10-3-9(4-11(32-2)14(10)25)5-20-17-13-18(22-7-21-17)24(8-23-13)19-16(27)15(26)12(34-19)6-33-35(28,29)30/h3-4,7-8,12,15-16,19,25-27H,5-6H2,1-2H3,(H,20,21,22)(H2,28,29,30)/t12-,15-,16-,19-/m1/s1 INCHIAUX=UFDUPMWXSWMWTB-BGIGGGFGSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343420 SCANS=393 53.60899 2259.632812 60.511421 2421.69458 62.65543 2535.003662 64.900787 2532.547852 75.685608 2558.470215 92.552437 4600.055664 92.654282 2616.656494 106.226402 2751.182861 119.010368 19114.251953 120.966309 24477.716797 136.0616 7898.404297 156.526886 2632.164307 158.043304 23542.445312 167.06987 11689.111328 167.112976 2646.306885 176.349762 2925.36084 189.051651 3590.243896 234.997162 16820.267578 250.093201 10639.121094 292.368683 2828.346191 302.123077 5135.73291 324.106049 101216.398438 370.051514 43290.4375 416.154388 7945.120117 450.379395 3353.481689 536.114319 19508.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016343421 PEPMASS=516.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc(OC)c1O INCHI=InChI=1S/C25H29N3O7S/c1-25(2)20(24(32)33)28-22(31)18(23(28)36-25)27-21(30)17(14-8-6-5-7-9-14)26-12-13-10-15(34-3)19(29)16(11-13)35-4/h5-11,17-18,20,23,26,29H,12H2,1-4H3,(H,27,30)(H,32,33)/t17-,18-,20+,23-/m1/s1 INCHIAUX=OVXOFHWAVODDAK-YGLGAKQISA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343421 SCANS=394 50.64962 30453.65625 54.035358 32292.480469 59.047371 28723.048828 60.19936 35667.433594 61.033352 31336.044922 63.681541 32777.445312 68.189957 40313.894531 70.065842 336466.0 73.240433 38248.675781 79.05481 114714.9375 83.49411 33577.214844 91.054764 95395.085938 92.553528 204618.78125 96.044746 87168.859375 96.531792 40017.253906 106.06543 15678012.0 106.080063 100990.882812 113.993111 55761.929688 114.001038 1044693.375 114.037407 329910.0625 114.055321 83193.820312 116.070747 41514.1875 118.065231 255616.125 121.011147 96689.25 123.04348 191202.34375 124.052139 100049.101562 132.080505 62012.011719 142.049545 96823.8125 146.059509 314196.21875 147.026871 89511.171875 152.047058 120064.609375 160.04248 7998430.5 162.037033 85440.859375 163.0858 45961.542969 164.052612 1204095.5 165.06601 348435.40625 167.03244 76807.75 167.040665 233074.140625 167.070114 32972684.0 167.09317 138321.71875 167.099579 206113.09375 174.054825 6971909.0 187.053345 106979.609375 188.061569 121380.890625 190.032471 90283.335938 190.098801 48843.914062 191.081345 832003.0625 192.047531 7087612.0 193.060364 268675.875 197.037262 51766.128906 200.038422 42659.0625 200.106308 87996.84375 202.394409 36515.894531 211.070892 967899.125 215.047928 142490.90625 218.026901 487097.46875 236.036758 67344.179688 259.089905 179742.65625 260.0755 41668.777344 261.10611 105712.851562 287.084534 120658.304688 289.09787 185832.46875 305.094971 616849.125 315.078217 55797.910156 322.119843 56505.40625 333.089355 906441.875 339.80304 53497.652344 350.116333 12725089.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343422 PEPMASS=516.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc(OC)c1O INCHI=InChI=1S/C25H29N3O7S/c1-25(2)20(24(32)33)28-22(31)18(23(28)36-25)27-21(30)17(14-8-6-5-7-9-14)26-12-13-10-15(34-3)19(29)16(11-13)35-4/h5-11,17-18,20,23,26,29H,12H2,1-4H3,(H,27,30)(H,32,33)/t17-,18-,20+,23-/m1/s1 INCHIAUX=OVXOFHWAVODDAK-YGLGAKQISA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343422 SCANS=395 51.099579 57469.953125 70.065804 455658.0 71.06353 60164.378906 74.006653 84125.492188 78.046928 100011.59375 79.05484 102933.789062 91.054749 168007.171875 91.287277 75628.460938 92.548332 249723.0 92.554527 167386.953125 92.570473 65686.164062 96.044991 149314.40625 106.050568 147744.171875 106.06543 23332804.0 106.080063 187770.6875 107.623863 75772.601562 114.000954 1684535.875 114.03717 706408.75 114.054703 108464.09375 118.065338 436447.15625 120.226387 75776.726562 121.010689 122893.789062 122.037537 72023.5 123.043999 228844.140625 124.051682 108639.5 128.070923 78022.304688 137.070541 73684.226562 142.050278 127312.789062 146.059921 436843.1875 147.02562 183257.703125 152.046906 172765.5625 160.042511 11439626.0 162.037399 112154.367188 164.039597 148837.8125 164.052628 2087373.875 165.065582 601680.1875 167.041 295867.15625 167.070114 49316336.0 167.092651 239450.953125 167.099701 358148.875 174.05481 10554055.0 174.070419 205011.234375 187.05307 215265.40625 188.060638 160556.359375 191.081329 932339.3125 192.047546 10286296.0 193.061172 361803.84375 200.106674 90448.453125 209.228531 79402.703125 211.071243 1287804.75 215.048035 231447.046875 218.026489 757732.0625 236.038589 124328.164062 259.090271 404181.09375 261.105103 182206.796875 269.297363 83637.1875 287.083374 117562.90625 289.100311 297902.5625 305.095215 745107.1875 315.078156 90424.703125 333.089966 1194470.0 350.116364 15262780.0 350.150696 169552.5625 472.55899 85619.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016343423 PEPMASS=290.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2cc(OC)c(O)c(OC)c2)cc1 INCHI=InChI=1S/C16H19NO4/c1-19-13-6-4-12(5-7-13)17-10-11-8-14(20-2)16(18)15(9-11)21-3/h4-9,17-18H,10H2,1-3H3 INCHIAUX=JGCXMVORWZBLPU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343423 SCANS=396 53.248348 111259.46875 53.75182 107805.6875 59.230782 119673.273438 60.008072 121328.203125 62.159 121086.078125 70.943192 118522.046875 78.046928 1242689.125 79.054764 265481.875 86.972527 149413.765625 92.549156 261837.671875 93.057518 282225.1875 95.049469 438986.5625 105.03418 177862.109375 106.041451 1246492.125 107.049637 266626.21875 109.065613 153892.15625 122.03653 564723.5625 123.037392 156538.234375 123.044121 5165126.5 123.053238 226380.734375 123.067787 2305741.25 124.052063 2003671.875 124.075981 14457165.0 124.083397 123147.015625 134.036392 396489.5 135.043594 333731.46875 136.050079 157519.921875 137.059494 502541.8125 139.074326 228388.984375 151.038422 1122274.25 152.046661 2659654.0 152.057434 273562.71875 167.014709 632741.1875 167.023697 667532.125 167.032089 1208024.0 167.040756 3691137.0 167.046616 3413986.5 167.070114 524133984.0 167.092865 2193787.75 167.099792 3911168.0 167.108124 1351733.25 167.11644 524839.8125 167.133713 465238.875 167.291809 240848.96875 168.073303 4777519.5 180.780777 184601.421875 181.085632 497579.21875 290.13092 621916.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016343424 PEPMASS=290.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2cc(OC)c(O)c(OC)c2)cc1 INCHI=InChI=1S/C16H19NO4/c1-19-13-6-4-12(5-7-13)17-10-11-8-14(20-2)16(18)15(9-11)21-3/h4-9,17-18H,10H2,1-3H3 INCHIAUX=JGCXMVORWZBLPU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343424 SCANS=397 60.265209 5254.59668 65.039307 6526.103516 66.047371 7839.439453 67.408783 5597.629883 77.039383 10049.333008 78.046921 38449.015625 79.054764 11822.282227 82.026993 6319.802734 86.869324 6336.083496 92.049744 8288.019531 92.54953 27051.205078 92.555893 13326.430664 93.057587 8245.203125 95.049606 12517.237305 97.045387 6506.4375 105.033867 10051.541992 106.041451 36583.109375 107.0494 18333.521484 109.052231 10325.947266 109.065132 8088.250488 122.036903 11324.489258 123.043999 196950.90625 123.067757 18456.517578 124.052177 70604.023438 124.075783 516167.375 127.81543 6769.832031 134.036072 28480.677734 136.061569 66826.546875 137.058212 14906.671875 137.066559 9790.744141 151.038864 51488.839844 152.046585 95154.375 160.078934 13484.321289 167.015976 16314.844727 167.024338 16900.181641 167.03186 43954.03125 167.04071 114041.820312 167.046616 102147.007812 167.070099 16542919.0 167.093018 80991.40625 167.099701 112967.125 167.108017 36967.214844 167.116547 17766.962891 167.132858 18269.585938 168.073624 31446.193359 181.085434 16180.74707 END IONS BEGIN IONS TITLE=CCMSLIB00016343425 PEPMASS=278.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2cc[nH]c(=O)n2)cc(OC)c1O INCHI=InChI=1S/C13H15N3O4/c1-19-9-5-8(6-10(20-2)12(9)17)7-15-11-3-4-14-13(18)16-11/h3-6,17H,7H2,1-2H3,(H2,14,15,16,18) INCHIAUX=ZXLYESXFEVICRW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343425 SCANS=398 63.578579 1836.86853 77.545258 1835.248413 106.065163 4158.812988 112.050774 356130.6875 112.448059 1917.268921 122.071083 3700.459961 123.044441 4667.050781 123.079407 5854.263672 124.075996 3983.545166 124.086662 2396.105957 126.037079 2896.235596 128.052795 2292.54126 128.107178 3015.335693 151.097885 9563.824219 153.113388 6542.983398 167.070068 591984.0625 168.073273 4644.732422 175.349152 2429.312256 219.149246 3925.159668 233.109085 2572.364502 237.171143 3189.834473 261.105865 12942.891602 278.110657 5065.714355 278.136292 3168.664551 278.184631 2730.317383 278.246979 11006.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016343426 PEPMASS=278.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2cc[nH]c(=O)n2)cc(OC)c1O INCHI=InChI=1S/C13H15N3O4/c1-19-9-5-8(6-10(20-2)12(9)17)7-15-11-3-4-14-13(18)16-11/h3-6,17H,7H2,1-2H3,(H2,14,15,16,18) INCHIAUX=ZXLYESXFEVICRW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343426 SCANS=399 52.602699 1490.736572 54.784241 1660.22168 59.925121 1586.177856 71.683289 2050.465088 87.632339 2067.065186 92.554199 5084.89209 106.065376 8159.766113 112.050751 571627.5625 123.079727 3681.112793 126.036926 4271.429688 128.053101 8364.375 129.111542 2857.432617 153.387726 2039.647827 161.291031 2176.570312 162.075058 6591.195801 162.094254 4793.788086 167.049149 2769.703613 167.070084 149477.734375 169.076218 2589.040771 261.104614 19054.585938 278.132843 4644.714355 278.248444 7035.78418 END IONS BEGIN IONS TITLE=CCMSLIB00016343427 PEPMASS=530.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2nc3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc(OC)c1O INCHI=InChI=1S/C19H24N5O11P/c1-32-9-3-8(4-10(33-2)13(9)25)5-20-19-22-16-12(17(28)23-19)21-7-24(16)18-15(27)14(26)11(35-18)6-34-36(29,30)31/h3-4,7,11,14-15,18,25-27H,5-6H2,1-2H3,(H2,29,30,31)(H2,20,22,23,28)/t11-,14-,15-,18-/m1/s1 INCHIAUX=YMICYTAKBBYFHO-XKLVTHTNSA-N PUBMED=Syringaldehyde_Amine_batch4_P4_A7.mzML:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343427 SCANS=400 51.824871 2020.315552 57.88039 2160.985596 84.447868 2502.541504 92.553581 2722.396973 97.028687 5082.024414 152.056519 210953.84375 152.06572 4811.180176 164.056335 76149.765625 167.055786 5374.939453 167.070053 126751.726562 204.584793 3376.69165 253.843918 3014.709229 318.119049 110166.4375 318.152649 2561.987549 352.990814 3036.645264 364.065643 16638.580078 459.333282 2785.916992 468.488983 3463.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016343428 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C12H17NO3/c1-3-5-8(2)13-11-9(12(15)16)6-4-7-10(11)14/h4,6-8,13-14H,3,5H2,1-2H3,(H,15,16) INCHIAUX=XKJMELRWZPVPBD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343428 SCANS=401 50.771141 7444.17041 56.03112 33607.378906 56.040371 13734.131836 58.066002 57786.128906 59.0499 38671.707031 59.106758 9677.255859 67.055328 9204.858398 69.034203 22992.056641 69.07061 1051704.125 69.073486 20772.445312 71.049957 19280.460938 83.086067 11943.831055 87.044571 3575760.25 87.055481 26065.666016 87.080917 181832.515625 90.246567 9133.043945 92.554176 27487.859375 94.065613 19123.994141 100.112633 15720.473633 101.05336 22884.181641 101.060059 535759.0625 106.065514 43605.246094 107.073128 193594.015625 108.044212 61265.203125 110.060364 25022.544922 122.052193 7977.473633 122.059967 468025.28125 122.068878 15919.40625 122.097153 11108.201172 123.043854 20387.941406 123.067886 2692911.5 123.086319 17898.074219 124.075653 46685.871094 136.075531 456866.5625 136.08609 21309.140625 137.061554 52557.808594 137.066406 40402.195312 137.083389 7147660.5 137.101044 30627.162109 137.105438 52968.21875 138.038528 12478.303711 138.056137 45766.257812 138.069092 108614.664062 138.091187 18071030.0 138.10849 66495.945312 138.113602 114901.015625 138.876343 11579.009766 139.062408 164466.421875 147.081558 9881.014648 149.083435 15403.365234 150.091171 181304.28125 150.102692 15099.155273 151.099091 340186.34375 152.069473 12912.481445 153.06601 16785.224609 153.078171 223436.21875 154.050705 23476.619141 154.085999 660210.8125 157.088577 10730.875 160.368317 9651.746094 162.091156 25005.416016 163.099106 44898.707031 164.070465 30681.1875 164.106735 306853.4375 165.110184 21100.421875 166.086014 93961.023438 173.083115 93594.085938 175.099091 31468.240234 178.122742 41794.996094 180.101501 100949.546875 188.091019 19131.132812 188.10672 213717.890625 191.093842 137656.203125 191.130554 59764.089844 192.102112 22233.197266 194.077194 10952.054688 206.11731 2042185.25 206.15358 131636.796875 207.160339 25722.345703 209.083374 12951.920898 209.087769 6660.194336 209.104218 492031.375 211.261353 10170.37207 224.082031 93353.070312 224.127991 14017337.0 224.162811 5187931.5 224.201126 26055.5 224.209991 32222.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016343429 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C12H17NO3/c1-3-5-8(2)13-11-9(12(15)16)6-4-7-10(11)14/h4,6-8,13-14H,3,5H2,1-2H3,(H,15,16) INCHIAUX=XKJMELRWZPVPBD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343429 SCANS=402 52.430119 69358.273438 57.72633 72691.835938 71.086243 1811682.5 73.040459 99330.273438 80.050636 207010.0625 88.113136 79852.4375 92.552048 412860.9375 101.071274 4755511.5 101.07811 170728.828125 108.044662 247550.75 110.060226 336014.53125 122.060066 98028.585938 136.017487 741908.125 136.022217 459555.65625 136.0392 94224512.0 136.05658 495616.625 136.060791 610383.25 136.067017 198714.5 136.073425 148298.046875 137.059402 671580.4375 138.090927 174517.625 154.023941 170722.609375 154.049698 32600178.0 154.069778 159745.75 154.075012 172332.140625 154.083832 117866.898438 164.106232 109046.796875 181.13327 718446.8125 188.107117 498553.84375 206.117203 1638358.625 207.112518 1953630.25 224.127106 11241136.0 224.163437 421070.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016343430 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NNC(C)=O INCHI=InChI=1S/C7H16N2O/c1-4-5-6(2)8-9-7(3)10/h6,8H,4-5H2,1-3H3,(H,9,10) INCHIAUX=MIJLAJAPKWLMIP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343430 SCANS=403 52.895679 1441.132446 57.045601 3966.155518 57.070751 6863.663574 58.029541 1591.240234 58.066299 1718.361694 61.620159 1353.579346 67.709152 1508.34375 71.018143 1312.963379 71.06102 20559.154297 71.082977 2181.830811 71.08625 21880.832031 72.854843 1774.597778 75.055946 286275.3125 83.14373 1441.734131 86.096809 2786.475342 89.071426 358462.1875 92.552116 4272.490234 99.055687 16863.302734 100.112778 2404.130127 103.086967 29485.396484 121.966209 5454.846191 129.461243 1414.846558 132.063126 1633.843384 141.282104 1795.003662 145.05069 1954.922607 145.060455 3941.179932 145.075516 1702.766602 145.101151 6625.772949 145.124374 1590.226074 145.133316 64431.460938 145.144836 3011.307373 145.177765 7123.885742 END IONS BEGIN IONS TITLE=CCMSLIB00016343431 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NNC(C)=O INCHI=InChI=1S/C7H16N2O/c1-4-5-6(2)8-9-7(3)10/h6,8H,4-5H2,1-3H3,(H,9,10) INCHIAUX=MIJLAJAPKWLMIP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343431 SCANS=404 52.593971 4285.629883 57.045689 28969.220703 58.029499 15415.936523 71.08622 197013.984375 73.584976 4842.682129 75.047211 15022.486328 75.055946 2570219.25 92.552147 6268.430664 103.123627 7411.249023 105.070168 6317.074707 121.966461 23243.365234 145.101105 53903.777344 145.109879 5699.763672 145.133316 157505.828125 145.144684 6302.936523 END IONS BEGIN IONS TITLE=CCMSLIB00016343432 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C11H17NO/c1-3-4-9(2)12-10-5-7-11(13)8-6-10/h5-9,12-13H,3-4H2,1-2H3 INCHIAUX=PMGPGBONTKCSKM-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343432 SCANS=405 54.940731 346991.15625 57.070599 425316.625 60.23909 349984.6875 65.039413 1370300.0 71.086197 19309312.0 71.090149 799631.1875 82.064934 444225.6875 92.050018 5192417.0 92.54953 2635295.75 92.555733 846374.75 93.034103 547600.5625 109.052467 1888284.5 110.030678 827018.8125 110.044563 3141235.75 110.06028 502910880.0 110.076157 3683584.25 111.043991 2770878.25 118.288177 448490.34375 123.06797 1595641.625 124.066422 780573.8125 124.075691 28346182.0 124.085152 850244.5 128.911163 537547.4375 136.075577 536912.4375 137.083786 2591070.75 138.09108 2560704.5 151.098282 1563600.75 155.172409 429392.34375 180.138031 63423204.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343433 PEPMASS=436.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C21H29N3O5S/c1-5-6-11(2)22-14(12-7-9-13(25)10-8-12)17(26)23-15-18(27)24-16(20(28)29)21(3,4)30-19(15)24/h7-11,14-16,19,22,25H,5-6H2,1-4H3,(H,23,26)(H,28,29)/t11?,14?,15-,16+,19-/m1/s1 INCHIAUX=OZJFXFHBXJSCIK-LPSVDITGSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343433 SCANS=406 54.682579 31773.09375 56.750542 29958.599609 58.16655 28829.839844 70.02919 46618.761719 70.061996 55447.382812 70.065826 794576.3125 71.049583 36961.453125 71.083031 38085.742188 71.086243 443819.125 72.970337 28276.007812 86.006271 137814.890625 88.101631 69452.921875 88.103104 35606.515625 88.112556 12153369.0 88.123459 63572.039062 92.550728 72216.960938 94.065964 39508.027344 95.050163 49205.707031 96.044617 225529.65625 99.04451 70922.070312 104.107224 69106.117188 106.065277 202001.328125 107.049294 105167.71875 110.060226 71267.632812 113.984749 80261.273438 114.000954 16371332.0 114.037132 351506.84375 114.05471 184048.671875 116.070732 108056.976562 122.060028 594044.625 128.070374 107780.148438 131.049088 44790.320312 134.036407 128591.328125 134.059875 2547512.0 134.095779 39085.425781 135.044098 83995.1875 137.005341 710793.4375 137.070923 337284.09375 139.020782 216196.265625 139.086075 83102.195312 142.049728 102008.070312 146.059998 79018.96875 148.076355 90029.820312 153.036652 78973.703125 160.042374 1763806.0 162.054596 572360.625 163.021179 209604.546875 165.036209 60403.5 165.065628 1265590.125 166.031708 62333.769531 167.081482 170255.71875 169.042969 79767.789062 174.05481 166403.53125 176.143127 264552.125 178.031891 415033.59375 180.047302 1883838.75 181.042755 48383.746094 183.060684 54856.371094 183.07663 158592.671875 185.092087 95247.164062 187.053162 46074.257812 190.032745 71774.226562 190.049301 864425.6875 191.015656 64555.15625 192.047958 75079.179688 192.123795 34752.351562 192.137924 2484594.25 193.060501 854803.3125 194.026489 114424.96875 197.03743 50101.972656 206.026596 286133.8125 208.026703 70437.382812 208.042267 4942369.0 209.037247 50780.675781 211.053055 153388.734375 211.070831 2149503.25 215.047607 187133.25 216.101746 250581.5625 220.096939 37792.925781 222.04599 119737.125 227.04808 119287.882812 228.03418 52452.371094 234.021576 1040266.0625 234.058258 53539.664062 237.032913 51652.117188 252.0327 98904.320312 255.042923 214247.75 260.074127 51786.441406 271.105896 54304.519531 271.691956 38540.140625 275.084229 469613.8125 276.068939 46237.855469 277.100067 285667.46875 280.063568 47121.21875 293.092133 39549.542969 303.077057 272917.15625 304.063171 38752.671875 305.094391 461574.4375 321.089752 740867.625 331.076569 93690.101562 349.084564 1455965.5 349.12796 58159.101562 436.18927 5423066.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343434 PEPMASS=436.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C21H29N3O5S/c1-5-6-11(2)22-14(12-7-9-13(25)10-8-12)17(26)23-15-18(27)24-16(20(28)29)21(3,4)30-19(15)24/h7-11,14-16,19,22,25H,5-6H2,1-4H3,(H,23,26)(H,28,29)/t11?,14?,15-,16+,19-/m1/s1 INCHIAUX=OZJFXFHBXJSCIK-LPSVDITGSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343434 SCANS=407 53.78474 17790.529297 56.755428 21402.408203 67.754623 21259.601562 70.02932 20907.238281 70.065826 351529.71875 71.086067 180672.234375 85.342033 20054.714844 86.006287 67800.0625 88.112587 4884319.0 90.340073 22408.998047 92.549004 30828.496094 92.554237 30041.119141 96.044823 85596.71875 99.044502 44432.6875 106.065483 106006.007812 107.048737 44559.929688 114.000999 6192040.5 114.037239 110197.171875 114.054848 64276.617188 116.070923 53393.617188 122.060066 236568.578125 128.070297 30074.091797 134.036896 49979.046875 134.059921 977613.625 134.070221 38805.316406 137.005463 198892.875 137.070908 124910.34375 139.020874 75086.71875 139.086594 28716.628906 140.092773 159887.265625 140.169205 24538.650391 142.049377 61107.636719 146.05957 32118.166016 160.032639 16272.962891 160.04248 757516.875 162.054672 227586.84375 163.021072 77096.28125 165.036942 42559.75 165.065659 513534.3125 167.081436 56896.0 168.06311 22746.246094 174.055237 59632.265625 176.14296 216483.53125 178.032013 117264.859375 179.289108 24869.507812 180.047485 682953.125 183.076431 84496.375 185.091522 26838.0625 187.053436 26333.283203 190.049637 401863.28125 191.014832 46704.597656 192.046875 33983.359375 192.138092 1092291.375 193.060471 310537.46875 194.027069 44437.363281 206.026337 136121.609375 208.042358 1870767.375 209.037628 38031.664062 211.053192 51207.816406 211.070953 797735.875 215.047974 57318.3125 216.101334 124906.828125 222.044937 38854.746094 227.047302 53454.390625 228.032318 38815.5625 234.021652 395475.875 249.104492 39028.097656 249.158432 32902.53125 252.031662 48385.675781 255.042984 99374.023438 273.039246 22592.867188 275.085571 176315.234375 277.101196 129387.0625 303.079742 97579.804688 305.09433 213243.59375 321.089417 339331.5 331.071594 27305.632812 349.084412 609415.0625 436.189331 2244946.5 436.235016 42155.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016343435 PEPMASS=420.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C21H29N3O4S/c1-5-9-12(2)22-14(13-10-7-6-8-11-13)17(25)23-15-18(26)24-16(20(27)28)21(3,4)29-19(15)24/h6-8,10-12,14-16,19,22H,5,9H2,1-4H3,(H,23,25)(H,27,28)/t12?,14-,15-,16+,19-/m1/s1 INCHIAUX=RTAYUYLRKIOAJW-VCWKLHOCSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343435 SCANS=408 50.563641 6726.620605 51.18578 6410.580566 63.578491 6478.259277 70.004013 6809.335938 70.065842 55734.90625 71.08622 16578.792969 79.054787 20480.457031 79.955231 7516.23584 81.414291 8359.37793 82.752388 6544.431152 86.097267 9611.898438 88.112556 288103.125 91.054497 20018.431641 92.552353 16714.605469 95.543213 7291.569824 96.044563 12074.112305 96.436256 6746.272949 99.0448 8387.391602 102.264603 8189.53125 105.04567 7188.047852 106.065392 1460159.125 114.000969 165612.84375 114.037331 55740.109375 114.055359 22944.408203 116.070587 11948.288086 118.065361 97165.757812 121.010857 22687.388672 132.080429 11503.811523 135.027451 9673.577148 137.070526 13745.483398 146.059875 67038.484375 147.026321 21116.486328 148.364838 7625.361328 160.028687 8673.378906 160.042465 456996.09375 160.056152 17503.388672 162.03746 18429.267578 164.052505 203335.15625 165.065796 90546.21875 165.906372 6882.817383 174.032715 11141.569336 174.054733 716906.375 174.127594 20818.818359 176.102737 15166.40332 176.111618 32153.427734 176.118515 28805.179688 176.13176 85533.960938 176.143112 4531074.0 176.174927 23835.583984 187.054153 14631.21582 190.031952 16112.571289 191.081421 14472.541992 192.032959 11663.445312 192.04744 656670.625 193.060562 41603.167969 200.10701 11315.701172 204.139511 12148.050781 206.051208 7812.560547 208.17041 9643.938477 209.318115 7765.437012 211.070999 102669.273438 215.048019 20615.876953 218.026169 26702.017578 221.164566 11540.174805 233.165817 7842.64209 253.961319 8868.820312 259.09024 48326.226562 261.104462 8991.257812 261.15863 29624.701172 287.082458 15257.34082 289.100922 18535.757812 305.094635 34934.824219 333.088898 29459.457031 350.115875 93148.242188 420.194275 2666560.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343436 PEPMASS=420.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C21H29N3O4S/c1-5-9-12(2)22-14(13-10-7-6-8-11-13)17(25)23-15-18(26)24-16(20(27)28)21(3,4)29-19(15)24/h6-8,10-12,14-16,19,22H,5,9H2,1-4H3,(H,23,25)(H,27,28)/t12?,14-,15-,16+,19-/m1/s1 INCHIAUX=RTAYUYLRKIOAJW-VCWKLHOCSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343436 SCANS=409 50.803028 269002.40625 53.477379 323515.78125 54.07634 260507.796875 68.674713 261788.0 69.868118 310782.34375 70.065887 2898162.5 71.086197 1348992.875 74.006599 659048.6875 79.054893 1214818.625 84.53788 260603.328125 88.112587 15804552.0 88.118172 587114.5 91.054688 1122254.875 92.550201 761643.0 96.044647 889609.25 98.149887 363896.0625 106.065399 100331304.0 110.925957 301162.0 114.000977 12004354.0 114.037437 3447901.75 114.055107 1089285.25 116.070511 738822.75 117.058197 353784.46875 118.065201 7539690.5 118.073212 556498.125 119.049316 574495.1875 121.010521 1554157.875 122.05999 444119.4375 128.052856 519029.65625 130.064987 353582.65625 132.080948 888746.125 134.095856 429276.21875 137.041763 354775.0 137.070847 1460085.5 141.048294 347587.3125 142.050461 484660.125 146.059891 4652129.5 147.026169 1533235.75 149.692184 297134.53125 158.059525 472895.84375 160.028381 439853.28125 160.042435 24675894.0 160.056259 690831.875 162.037079 1384228.0 163.520859 280953.125 164.052567 14586537.0 165.06572 5844248.0 167.081253 941367.4375 174.054779 42898060.0 176.111115 1991466.5 176.117874 961311.8125 176.143143 252148064.0 176.174744 1886481.25 176.183975 562190.0625 178.031982 588103.0 183.076431 718747.75 187.053223 1629892.875 188.060623 582619.0 190.032135 1126995.875 191.080368 694987.625 192.047501 40031728.0 193.060593 3190634.25 200.107224 933003.9375 204.138962 441635.4375 206.051239 1058336.625 211.070862 5868186.0 215.049011 707607.0 218.026337 2500591.5 221.165436 378453.375 236.037415 701711.625 245.441406 320874.0625 259.089294 2922899.25 261.105164 572659.6875 261.158966 565637.125 287.083466 851357.75 289.10083 1123336.875 305.094116 2268870.75 331.232574 342812.90625 333.089874 1185042.75 350.115601 3259574.75 420.194366 109653024.0 420.312012 994508.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343437 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1ccc(OC)cc1 INCHI=InChI=1S/C12H19NO/c1-4-5-10(2)13-11-6-8-12(14-3)9-7-11/h6-10,13H,4-5H2,1-3H3 INCHIAUX=RJRVFFDCNPFSQE-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343437 SCANS=410 63.889832 2110552.75 69.046211 1882244.0 71.082542 4197015.0 71.086258 68805096.0 74.771721 1796883.0 91.395119 1858811.75 92.049843 15835910.0 92.552696 4490314.5 93.05777 19135984.0 98.675438 1979534.125 104.024979 1955573.875 106.065323 6207790.0 107.049217 5461651.5 108.044868 5989863.0 109.052452 261797152.0 122.060341 4880884.5 123.067902 66616124.0 124.040733 4020298.0 124.051353 5891516.0 124.056877 19054986.0 124.060593 14021231.0 124.075737 2927088128.0 124.090652 18400786.0 124.094566 23656562.0 124.099823 7999198.0 124.115799 3497640.75 137.388504 1927353.125 143.427689 1871838.125 150.09111 4369591.5 151.094955 13614208.0 159.919113 2220065.0 194.153732 509844416.0 194.190445 3386811.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343438 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1ccc(OC)cc1 INCHI=InChI=1S/C12H19NO/c1-4-5-10(2)13-11-6-8-12(14-3)9-7-11/h6-10,13H,4-5H2,1-3H3 INCHIAUX=RJRVFFDCNPFSQE-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch4_P4_E7.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343438 SCANS=411 57.070709 24709.882812 59.223881 3976.903809 63.024029 3486.196533 64.254433 3610.142334 71.082512 8728.016602 71.086243 154571.140625 71.090187 5837.713379 92.026268 4741.711914 92.049843 30107.25 92.552162 6044.123047 93.057533 37825.332031 96.044601 7389.910645 107.073227 5889.774414 108.044571 13487.575195 109.044792 8583.75293 109.052429 363740.75 122.060089 77626.453125 123.067963 312999.78125 124.040283 69230.96875 124.056793 37783.71875 124.060699 27131.800781 124.075737 5420742.0 124.090782 32257.701172 124.094597 42402.792969 124.099937 11546.352539 124.110863 8286.051758 124.74514 5634.287109 126.05513 8259.412109 134.096237 7474.244141 135.236526 4525.089844 136.075623 72869.039062 136.239792 4492.664551 137.083359 1495021.125 137.10524 11123.041016 138.091141 818669.0 138.518219 4526.79248 150.054077 4013.735107 150.09166 26071.550781 151.094772 85241.921875 152.070465 9860.763672 152.106293 5686.299316 162.091125 17806.779297 163.098938 9598.511719 164.106949 5408.491699 165.110092 9062.65918 166.086472 5393.859375 167.849976 4540.592773 176.107208 43302.164062 179.114487 9205.77832 179.130112 160353.265625 194.093048 6062.375 194.096817 6836.169922 194.117569 318966.96875 194.153793 2739642.5 194.190262 15477.053711 194.200821 6046.531738 END IONS BEGIN IONS TITLE=CCMSLIB00016343439 PEPMASS=146.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C)C(=O)O INCHI=InChI=1S/C7H15NO2/c1-3-4-5-8-6(2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10) INCHIAUX=DVVNPYAVFWSKAB-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343439 SCANS=412 52.90173 5845.908203 56.05048 7797.502441 57.05835 11952.510742 57.06852 9124.173828 57.07074 303784.25 57.073582 18058.419922 58.066002 280770.71875 62.614201 6467.641113 67.214127 6480.569824 67.468788 5320.452148 70.192757 6328.037598 86.060219 14573.211914 86.096786 9753.349609 87.04464 26898.359375 87.100418 18848.320312 90.055496 205190.921875 92.552017 40506.792969 99.62748 9347.99707 100.083771 6523.960449 100.087067 13960.646484 100.094887 34549.980469 100.098732 108664.585938 100.101807 59628.503906 100.112503 15371765.0 100.123444 90914.054688 100.126137 108357.140625 100.130188 35063.007812 100.133781 18240.453125 109.386543 7405.742188 118.065437 77980.726562 128.107162 16660.769531 129.110397 35719.851562 146.059723 50006.019531 146.092834 113524.398438 146.117477 5797125.5 146.136459 67689.289062 146.140274 20596.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016343440 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-3-6-13-8(9(15)16)5-4-7-14-10(11)12/h8,13H,2-7H2,1H3,(H,15,16)(H4,11,12,14) INCHIAUX=PYEWYOHBXGCBKX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343440 SCANS=413 53.76675 487379.75 57.070728 682633.6875 57.794472 787276.1875 57.870369 450885.875 60.056492 23682740.0 60.547958 440645.59375 70.062012 1073497.25 70.06588 23441336.0 70.068916 355520.6875 72.081512 13354190.0 74.096893 758518.75 84.081329 2331478.5 92.548729 1114271.875 92.55471 1355936.0 97.076401 8030505.0 98.060417 2408210.0 103.1409 533024.75 112.087196 33107968.0 113.071404 3864003.5 114.102837 54337760.0 116.070793 12857741.0 126.1278 104536552.0 128.143433 112713544.0 129.354691 583912.6875 130.097473 42824092.0 139.898575 551584.5 140.081772 2376331.5 144.137512 697707.25 153.138245 1116579.875 154.122559 2466558.5 158.092285 57114016.0 162.372314 654119.625 166.748917 681229.25 168.148941 1162780.625 170.165039 1448588.25 171.148987 6017901.5 172.102493 2027039.75 172.133026 291829280.0 172.157364 1235788.125 172.163803 2117544.5 185.175964 10448444.0 187.191284 3681659.5 213.170792 21212402.0 214.154709 10339484.0 231.181305 259792688.0 231.228943 2081423.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343441 PEPMASS=253.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-3-6-13-8(9(15)16)5-4-7-14-10(11)12/h8,13H,2-7H2,1H3,(H,15,16)(H4,11,12,14) INCHIAUX=PYEWYOHBXGCBKX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343441 SCANS=414 50.45303 50782.746094 54.277561 50418.859375 63.92284 60909.441406 84.207222 68397.640625 91.14933 66213.0625 92.047379 105843.40625 92.550797 264464.96875 99.732826 67316.890625 121.026154 106064.0 126.127632 159135.65625 130.762558 72090.484375 135.052887 92215.789062 138.052567 733083.5 148.109543 968335.1875 150.063782 143050.484375 152.078995 264497.1875 162.063599 13421036.0 163.047501 266952.3125 166.12001 79839.210938 167.151016 83096.445312 175.119659 67265.796875 176.104797 102868.46875 180.074127 9413593.0 182.499008 67478.34375 191.11496 173520.984375 193.112946 130103.304688 193.131027 6394250.0 194.115005 20909004.0 207.158524 149120.859375 209.17363 91661.210938 211.141602 347139.34375 212.126266 90243.742188 235.152603 16983504.0 236.136337 991764.75 253.163101 21589768.0 253.218094 109019.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016343442 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h8H,2-7,11H2,1H3,(H,15,16)(H3,12,13,14) INCHIAUX=YITCPSLTHIGDAI-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343442 SCANS=415 53.76675 487379.75 57.070728 682633.6875 57.794472 787276.1875 57.870369 450885.875 60.056492 23682740.0 60.547958 440645.59375 70.062012 1073497.25 70.06588 23441336.0 70.068916 355520.6875 72.081512 13354190.0 74.096893 758518.75 84.081329 2331478.5 92.548729 1114271.875 92.55471 1355936.0 97.076401 8030505.0 98.060417 2408210.0 103.1409 533024.75 112.087196 33107968.0 113.071404 3864003.5 114.102837 54337760.0 116.070793 12857741.0 126.1278 104536552.0 128.143433 112713544.0 129.354691 583912.6875 130.097473 42824092.0 139.898575 551584.5 140.081772 2376331.5 144.137512 697707.25 153.138245 1116579.875 154.122559 2466558.5 158.092285 57114016.0 162.372314 654119.625 166.748917 681229.25 168.148941 1162780.625 170.165039 1448588.25 171.148987 6017901.5 172.102493 2027039.75 172.133026 291829280.0 172.157364 1235788.125 172.163803 2117544.5 185.175964 10448444.0 187.191284 3681659.5 213.170792 21212402.0 214.154709 10339484.0 231.181305 259792688.0 231.228943 2081423.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343443 PEPMASS=253.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-3-6-13-10(12)14-7-4-5-8(11)9(15)16/h8H,2-7,11H2,1H3,(H,15,16)(H3,12,13,14) INCHIAUX=YITCPSLTHIGDAI-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343443 SCANS=416 50.45303 50782.746094 54.277561 50418.859375 63.92284 60909.441406 84.207222 68397.640625 91.14933 66213.0625 92.047379 105843.40625 92.550797 264464.96875 99.732826 67316.890625 121.026154 106064.0 126.127632 159135.65625 130.762558 72090.484375 135.052887 92215.789062 138.052567 733083.5 148.109543 968335.1875 150.063782 143050.484375 152.078995 264497.1875 162.063599 13421036.0 163.047501 266952.3125 166.12001 79839.210938 167.151016 83096.445312 175.119659 67265.796875 176.104797 102868.46875 180.074127 9413593.0 182.499008 67478.34375 191.11496 173520.984375 193.112946 130103.304688 193.131027 6394250.0 194.115005 20909004.0 207.158524 149120.859375 209.17363 91661.210938 211.141602 347139.34375 212.126266 90243.742188 235.152603 16983504.0 236.136337 991764.75 253.163101 21589768.0 253.218094 109019.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016343444 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-2-3-4-10-6(8(12)13)5-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=OEVCFEUVDAENDD-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343444 SCANS=417 54.992512 17947.939453 57.07074 361579.46875 58.61171 18669.322266 60.045231 406921.84375 60.048271 25705.902344 74.024323 138891.6875 84.081383 251483.90625 88.039864 3257020.0 92.548424 20646.951172 92.553223 34533.046875 97.720932 17416.21875 100.112442 46333.847656 101.071297 26941.650391 116.033951 29179.267578 123.503304 19494.654297 126.091438 431356.21875 130.065903 100879.742188 130.086273 17422912.0 130.106796 119435.679688 139.613586 23314.572266 143.117813 3568079.5 144.101791 83999.507812 154.085602 36051.632812 172.080994 43225.0 172.096588 1680072.0 189.088181 31711.400391 189.123215 6037985.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343445 PEPMASS=211.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-2-3-4-10-6(8(12)13)5-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=OEVCFEUVDAENDD-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343445 SCANS=418 70.41098 21747.359375 71.684677 22751.931641 71.982841 208999.46875 76.784729 21444.576172 76.789093 23847.042969 85.018967 72419.242188 86.015327 152798.046875 90.744583 26980.035156 92.549896 38730.582031 92.554558 25746.550781 93.068657 27505.169922 96.078712 60677.117188 108.078651 480707.0 110.021446 86676.421875 115.6436 23964.341797 117.091141 25551.408203 120.989807 241616.546875 122.094421 182279.125 126.089409 26895.283203 130.653305 27489.884766 138.016068 3542108.5 152.043228 49076.542969 152.068054 10067700.0 166.08374 115999.070312 167.115479 135533.171875 170.078812 59300.328125 176.067627 96645.46875 193.094696 105220.835938 194.078873 33642.703125 211.053406 263030.375 211.105057 6745538.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343446 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-3-4-9-6(8(12)13)5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=YNXVOMLTCHOPDJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343446 SCANS=419 51.702702 12277.213867 55.454521 13571.710938 55.73608 12180.205078 57.070728 223282.859375 58.927139 11424.844727 60.045101 35546.460938 61.684429 13182.717773 69.122559 12523.769531 70.953049 12104.333008 74.024384 97042.007812 76.988342 15897.771484 83.645683 13835.550781 84.04509 21142.792969 84.081322 166991.828125 88.039864 1383697.375 88.044197 17313.632812 90.370613 14578.768555 92.550797 27071.044922 102.055199 106258.664062 116.034447 96673.75 126.091316 218482.0 127.094337 22380.400391 130.086258 9090299.0 130.105957 60033.328125 130.111938 22880.275391 131.053009 22152.722656 131.089432 33547.144531 134.044586 88450.609375 135.049316 16208.27832 142.901352 15163.111328 144.101822 4433642.5 148.024643 15573.595703 172.09639 42578.164062 173.100311 37455.640625 190.107224 5293376.5 191.824203 15416.899414 197.576004 19023.90625 205.200867 15537.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016343447 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-2-3-6-10-7(9(13)14)4-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=GBHVZRWYYVEEFR-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343447 SCANS=420 51.029919 3836.685303 55.30838 2624.167725 57.070721 20571.480469 63.893101 3053.96875 70.065727 2677.327148 74.097137 27083.767578 84.039803 7302.760742 84.044983 235752.6875 84.049057 3817.534424 84.09877 2833.71582 85.028923 55651.847656 85.048088 23182.230469 86.032204 4757.934082 89.368607 3136.890869 92.551399 17344.625 98.06044 121934.898438 99.06353 10192.75 102.055359 35082.832031 103.058502 8058.029297 112.112541 22569.255859 116.070877 9549.40918 130.049896 694737.9375 130.057617 9071.912109 130.083359 2966.956543 131.033783 43688.21875 131.053391 325650.03125 134.831787 3347.448975 140.106873 572282.9375 141.110428 310575.375 141.118973 3155.449707 148.060532 10162.202148 153.565781 3984.870117 157.133652 24010.304688 158.117462 1607567.0 158.136566 173581.359375 158.158112 3503.833984 159.120667 7650.837891 170.428986 4069.303467 186.11232 487489.5 187.115799 777488.625 200.211685 3403.334717 204.069031 56768.609375 204.084686 7180.251465 204.123291 1908807.375 204.142014 386411.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016343448 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-2-3-6-10-7(9(13)14)4-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=GBHVZRWYYVEEFR-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343448 SCANS=421 51.158741 1823.357422 51.481331 1872.951416 54.92804 1712.254395 55.05526 3641.697021 57.070709 27620.115234 59.810478 1787.32251 60.045212 13825.259766 69.066757 2389.464111 69.067429 1534.169556 69.070648 93783.679688 69.074448 3388.928711 74.060829 6085.183594 76.040047 31034.501953 84.044937 3179.014404 84.081253 16769.007812 86.096848 1940.927246 88.022171 6410.337891 88.039879 148469.703125 92.552582 8596.605469 95.51358 2160.74707 100.112396 13230.423828 101.104027 2284.568848 101.115913 5881.882812 102.050194 3872.43335 102.055351 211054.03125 102.119041 3237.977295 111.117111 32509.28125 116.070747 5551.82959 117.069962 3223.315918 120.011528 5016.896973 126.091309 37228.035156 130.086334 59096.03125 130.122467 2358.241211 133.031952 4675.918945 134.026642 5086.100586 140.14325 34480.171875 144.083618 54601.976562 144.101868 1745427.125 144.120575 11192.367188 144.125397 12555.0625 145.104553 4447.338379 148.042389 11118.651367 148.060379 6604.280273 148.122726 7718.179688 156.174759 29548.621094 157.177597 9120.419922 158.117462 76470.828125 158.153137 11564.588867 158.181503 36448.480469 162.055206 2617.503418 176.074036 17797.841797 186.113113 4577.714355 186.148773 235791.0625 186.162354 3696.104004 189.081894 9386.462891 204.104813 100505.375 204.122726 630382.25 204.146515 6407.453125 204.158997 126481.265625 204.185471 213407.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016343449 PEPMASS=226.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-2-3-6-10-7(9(13)14)4-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=GBHVZRWYYVEEFR-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343449 SCANS=422 65.680618 3438.016602 82.528168 3540.626709 90.973244 3386.061523 90.978203 14795.570312 92.549316 7669.26416 92.554237 5427.025879 99.303581 3220.903809 107.908607 3116.526367 153.016815 9530.121094 158.964401 8376.541016 166.134796 11039.262695 180.100037 8956.814453 180.14975 8094.182617 208.077179 7616.184082 208.094513 607019.125 208.113525 101061.859375 209.097458 14821.40918 226.10466 333682.6875 226.123001 22868.947266 226.153793 10180.954102 226.253189 6028.724609 249.120789 16067.43457 END IONS BEGIN IONS TITLE=CCMSLIB00016343450 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-2-3-6-11-7(9(13)14)4-5-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=OZPYLDGPUIAEQJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343450 SCANS=423 55.8493 1868.554443 57.070782 7249.088379 58.065979 8523.513672 60.37883 1987.456543 74.097061 5004.867188 80.26223 1959.366699 83.984596 2050.101562 84.044991 72037.867188 84.08123 2272.303467 85.029022 9959.351562 86.096947 6760.546875 87.100067 5104.799805 92.55101 8788.022461 98.06041 28762.914062 100.112503 30533.689453 101.115761 35625.304688 102.055397 24068.294922 112.112152 7455.125977 114.128143 5077.446777 115.131302 3661.7229 115.399673 2348.269531 121.903603 2290.689941 130.049911 661841.9375 130.085739 2350.10791 133.105469 2766.446289 140.106888 414726.46875 143.117996 2603.209717 144.081772 2204.753418 144.101898 38934.625 146.117767 14035.533203 147.12114 23794.34375 156.1745 19679.205078 157.119705 4153.749512 157.133484 237047.3125 157.178116 192400.4375 157.19162 5432.195312 158.117508 20399.0 175.133759 4527.052734 185.210266 2475.631592 186.112335 819220.75 186.147415 8789.879883 203.139282 399938.5 203.183426 542050.6875 203.22197 3412.345703 END IONS BEGIN IONS TITLE=CCMSLIB00016343451 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-2-3-6-11-7(9(13)14)4-5-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=OZPYLDGPUIAEQJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343451 SCANS=424 50.784359 5943.201172 57.070709 106752.351562 57.513069 5868.617676 58.065899 5916.107422 60.045238 71979.890625 63.20237 5119.788574 67.286537 5933.791992 69.021942 5818.912598 72.08152 11343.634766 74.06076 102425.140625 84.081291 51521.195312 86.06044 6872.084961 88.034508 13033.711914 88.039879 186982.59375 92.55233 24923.201172 100.112396 37011.160156 101.071732 10604.342773 101.115646 14841.367188 102.055344 2189643.25 102.069382 18586.226562 114.127724 16236.306641 116.071167 12226.134766 126.091293 184089.015625 130.049332 10612.516602 130.122665 11141.733398 143.117844 1219171.625 143.162201 8002.998535 143.273285 8616.607422 144.064575 26013.257812 144.071426 21053.662109 144.078262 93367.023438 144.082886 72327.390625 144.101837 13196864.0 144.120621 85548.328125 144.125381 100225.898438 144.132339 32149.050781 144.138596 19158.580078 144.151596 11674.138672 147.120804 14873.857422 156.1754 8285.651367 157.178055 77671.507812 158.117554 54725.125 186.112305 464338.0 203.138916 2854618.0 203.182632 255092.671875 203.202057 129828.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343452 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-2-3-6-11-7(9(13)14)4-5-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=OZPYLDGPUIAEQJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343452 SCANS=425 52.937969 2656.337891 55.335209 2717.324463 56.050621 2716.371338 57.07095 16266.31543 71.982826 21734.136719 74.097168 14796.623047 78.081482 4078.311523 84.039772 8544.145508 84.044983 287766.34375 84.050217 7718.365723 85.028976 35925.773438 87.044647 3639.85083 92.550789 17174.582031 95.013039 6441.952637 98.06044 111180.742188 102.055367 66402.445312 102.703789 3425.030029 112.039543 10259.40918 112.112244 46127.921875 113.774879 3224.549561 130.029739 15342.739258 130.049911 2686732.25 130.065643 11275.828125 130.070221 17150.242188 140.106873 1686201.5 140.129303 11287.162109 144.101852 18298.4375 157.133438 1007205.875 158.117477 52246.566406 186.047684 4638.249023 186.077499 23047.568359 186.085663 16139.080078 186.11232 3418289.75 186.146912 21888.119141 203.138855 1716669.375 203.177612 11069.514648 207.795792 3853.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016343453 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-2-3-6-11-7(9(13)14)4-5-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=OZPYLDGPUIAEQJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343453 SCANS=426 52.673431 1770.990112 57.071129 2143.337891 58.06599 27984.5 69.923599 1642.091553 70.065857 4952.814941 72.081413 4787.523926 74.097023 11696.280273 74.916618 1765.919434 84.045021 15412.953125 84.08139 299570.8125 84.085274 6794.871582 84.692177 1718.772949 85.065773 2402.706055 86.096947 7177.649414 91.091743 1620.384399 92.551826 2162.691895 93.883797 2057.207275 98.060226 3089.50415 98.096748 2817.483643 112.07589 6606.870605 112.112343 4290.498535 113.060127 2014.514526 114.128273 3516.387939 115.087029 1910.438599 116.070824 16688.755859 126.128036 3466.295654 127.086517 2200.932129 128.07077 7525.938965 130.049911 145023.390625 130.086288 330939.5 130.094116 5420.495605 140.106934 85977.960938 140.118103 3197.575684 140.14325 152360.359375 142.159546 2482.699463 144.080994 9227.40332 144.101715 6380.769043 144.703339 2092.078125 145.097382 2851.364258 148.19223 1851.068481 157.121338 4048.341309 157.133484 49347.679688 157.169617 7018.73877 158.097168 2308.043701 158.11763 15602.750977 158.153885 57719.179688 164.700897 2308.393066 167.153854 6340.182129 168.137405 2624.568848 172.133255 2917.009277 175.119751 1936.458008 175.133667 12063.730469 176.47998 2628.271973 185.119324 1895.859619 185.16452 26807.638672 186.112457 185911.515625 186.148651 287403.5625 186.162338 4803.817871 203.140656 114389.351562 203.175156 405542.6875 203.229324 2081.647705 END IONS BEGIN IONS TITLE=CCMSLIB00016343454 PEPMASS=225.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-2-3-6-11-7(9(13)14)4-5-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=OZPYLDGPUIAEQJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343454 SCANS=427 63.00539 11599.068359 74.209671 10608.15332 78.485603 10782.069336 92.550499 31420.714844 92.555344 12293.115234 109.475777 11708.80957 118.635384 11943.966797 124.036987 337787.59375 148.908661 13656.956055 152.03183 195593.703125 163.120743 70132.65625 168.828079 13728.188477 180.098969 19620.996094 181.130417 25931.949219 184.094482 150406.328125 207.110245 5137631.5 208.094254 1031043.4375 225.120682 2281156.5 225.214828 61373.585938 226.104126 60574.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016343455 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=RRWZZMHRVSMLCT-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343455 SCANS=428 52.698009 38976.632812 52.78392 44440.960938 53.553761 36913.636719 54.135899 41296.105469 57.068119 62081.066406 57.070759 965698.25 73.56543 45571.433594 76.039993 798282.9375 86.097031 10539333.0 90.977142 284283.3125 92.5495 83125.203125 92.554611 63679.300781 103.924599 44742.203125 132.101913 7542714.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343456 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-3-4-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=RRWZZMHRVSMLCT-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343456 SCANS=429 55.054989 1676.592407 57.070751 57478.707031 57.07362 2179.120117 57.10397 1219.517822 57.179359 1266.861694 58.066181 1792.71521 63.386688 1309.900513 64.866249 1503.107788 65.251801 1605.185059 70.171028 1343.699585 70.944077 1597.118286 72.081543 4628.518066 76.035622 1942.833862 76.040031 43980.671875 84.081543 2278.254639 86.097023 657973.0625 87.04467 7394.362793 92.551392 5194.497559 104.052948 3160.211426 114.091591 6170.197754 114.127823 2052.570312 117.057457 6491.913086 126.185257 1766.887939 126.550758 2196.756592 130.065567 2161.626709 132.070663 3056.984863 132.081009 93369.804688 132.101898 473361.65625 132.138153 35443.660156 132.165726 3498.202148 END IONS BEGIN IONS TITLE=CCMSLIB00016343457 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-4-5-6-12-7-9(14)13-10(8(2)3)11(15)16/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=NQPQOFIKIPJVCP-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343457 SCANS=430 53.867901 73867.914062 57.07074 410376.6875 57.791679 126973.203125 58.092731 68696.015625 59.00462 77054.992188 59.974819 72784.53125 69.953987 80723.273438 72.081482 1295384.5 75.393669 86879.65625 86.083153 145703.515625 86.086143 478665.3125 86.096977 71476744.0 86.105453 212428.453125 86.107948 465982.8125 92.550591 281745.25 118.07756 92500.992188 118.079712 63397.867188 118.086411 3913419.75 129.102539 276418.90625 132.101898 129035.90625 185.150314 75376.265625 185.164581 4381992.5 185.181519 171802.71875 213.13974 127630.757812 213.160568 109311.679688 231.121887 362879.65625 231.170074 47789728.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343458 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-4-5-6-12-7-9(14)13-10(8(2)3)11(15)16/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=NQPQOFIKIPJVCP-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343458 SCANS=431 51.845779 4088.536133 57.070702 9103.353516 59.06123 12708.338867 60.056419 66335.054688 70.065903 77955.804688 72.081543 50948.695312 84.08136 9321.810547 86.097023 828790.1875 92.548782 11712.571289 92.5541 11516.069336 93.152107 5961.994141 97.076553 19670.849609 98.060173 7772.093262 100.112747 10546.873047 112.087273 110898.070312 112.112381 12253.970703 113.071068 10062.526367 114.102867 187678.75 116.070938 30518.279297 118.08651 48551.417969 126.127808 322447.28125 128.133408 8002.79541 128.143417 348787.5625 128.153259 9471.750977 129.102356 7600.11084 129.338806 7321.790039 130.065247 17450.431641 130.086334 44762.738281 130.097473 124846.054688 132.044693 6916.742676 144.138931 6735.931641 147.102997 7045.537598 154.12294 9147.947266 158.059738 46818.21875 158.0923 175960.875 158.117294 35512.761719 170.164413 7879.152832 171.091919 7241.029297 171.1492 24829.654297 172.133011 1170405.75 173.136276 39039.820312 185.162445 43249.699219 185.177582 19027.560547 187.15242 10172.384766 187.191757 6994.546387 203.165939 16581.351562 213.13858 107078.90625 213.170364 72067.320312 213.191849 9232.643555 214.123184 15145.866211 214.155167 30818.949219 231.170609 402729.5625 231.180573 518302.71875 231.242859 10315.49707 END IONS BEGIN IONS TITLE=CCMSLIB00016343459 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-4-5-6-12-7-9(14)13-10(8(2)3)11(15)16/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=NQPQOFIKIPJVCP-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343459 SCANS=432 55.5168 97353.726562 57.070591 498460.15625 57.791599 134930.140625 60.725849 106623.148438 62.984699 111443.703125 64.626472 102658.984375 72.081558 1583961.375 86.086273 554107.5 86.097031 91146024.0 86.105453 350712.3125 86.107964 693966.0625 86.120262 183934.234375 92.553543 333558.78125 112.11264 153559.171875 118.086456 4360327.5 118.094963 197862.734375 129.147247 111957.507812 146.099747 1254929.125 147.103455 1595456.125 159.65004 119227.867188 172.133835 146720.671875 185.164764 5136690.5 185.181442 198289.078125 188.962738 127657.210938 202.162933 285537.6875 203.165726 4054734.25 213.161072 234879.5625 229.641632 136692.0 231.123505 547054.8125 231.170929 56470112.0 234.437653 124933.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343460 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-4-5-6-12-7-9(14)13-10(8(2)3)11(15)16/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=NQPQOFIKIPJVCP-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343460 SCANS=433 55.797642 44821.882812 57.07061 290461.78125 57.79171 81928.734375 72.081589 798562.9375 78.072517 48348.214844 80.235046 55125.410156 84.53051 44653.855469 86.086273 213496.5625 86.097031 40330744.0 86.105331 217264.71875 86.107986 305264.21875 92.551979 157834.09375 118.078461 114770.523438 118.08651 1858305.125 129.1026 97459.078125 132.101471 116007.328125 146.099686 126688.117188 147.103027 75538.976562 172.133255 67634.460938 175.108047 72675.609375 185.164658 2482493.75 185.181549 87359.351562 202.161865 65840.734375 203.165939 236123.828125 213.138824 117169.015625 213.158508 78027.132812 227.977005 61426.851562 231.122528 119595.757812 231.170288 27068196.0 231.207291 107313.296875 231.218231 182338.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343461 PEPMASS=253.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-4-5-6-12-7-9(14)13-10(8(2)3)11(15)16/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=NQPQOFIKIPJVCP-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343461 SCANS=434 52.445229 1553.17041 52.458309 1523.353271 53.650379 1583.258667 68.857857 1705.705688 70.56794 2172.384277 72.612091 1732.665649 92.553589 10230.379883 94.49131 1890.618042 94.860924 1774.500854 100.593323 1964.527832 140.057541 3806.771484 140.068008 60734.890625 154.083588 121345.796875 207.775452 1808.117065 212.1082 11198.135742 215.923767 1954.540527 253.151779 436771.4375 254.951096 2438.202881 271.163025 2249.793701 END IONS BEGIN IONS TITLE=CCMSLIB00016343462 PEPMASS=212.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C10H17N3O2/c1-2-3-4-12-9(10(14)15)5-8-6-11-7-13-8/h6-7,9,12H,2-5H2,1H3,(H,11,13)(H,14,15) INCHIAUX=JYXMNARRSCPLBW-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343462 SCANS=435 53.033989 428399.53125 53.601631 257301.734375 57.07095 320942.25 57.47366 278005.28125 58.28096 322294.34375 66.915108 267221.4375 68.05027 534497.3125 72.081383 1003034.625 74.097099 641738.9375 76.240356 373990.46875 81.04583 414448.84375 82.05294 2140442.5 83.060966 45126832.0 83.065063 776464.375 86.096962 9098622.0 92.549202 548015.5625 92.554138 526194.125 95.060822 23086734.0 109.063652 2469553.75 110.071587 5628679.0 111.055412 1180963.25 111.302597 348880.0 124.086967 5641973.0 130.086395 1079213.5 139.049973 928130.375 149.1073 1625594.125 159.896072 456409.03125 166.104538 3205993.0 166.133743 481976512.0 168.13443 621585.375 168.149307 21143622.0 168.163986 545026.125 169.573547 359963.5625 194.128738 3051136.25 204.651627 428369.125 212.097122 1561474.875 212.139084 182968336.0 212.172989 569398.5 212.181274 1327327.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343463 PEPMASS=234.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C10H17N3O2/c1-2-3-4-12-9(10(14)15)5-8-6-11-7-13-8/h6-7,9,12H,2-5H2,1H3,(H,11,13)(H,14,15) INCHIAUX=JYXMNARRSCPLBW-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343463 SCANS=436 58.529411 113169.046875 70.10154 100273.28125 73.734016 107647.492188 92.548462 132499.59375 92.553612 285796.15625 105.042511 397565.125 108.078568 216026.84375 117.042442 2752761.5 132.053192 7209204.0 133.037262 5732518.0 133.060959 5136779.0 133.069016 99532.640625 134.068863 1658613.875 136.140778 107829.960938 144.373428 115583.039062 152.068008 5127611.0 152.967209 110716.304688 161.032104 568351.9375 166.133163 303808.1875 178.949814 127601.210938 188.115479 1578127.375 190.11409 201027.25 190.131409 5608299.0 206.125153 549696.125 216.094025 69720.140625 216.110367 4737744.5 223.366226 113273.148438 228.298019 140157.9375 234.059158 205143.6875 234.071335 551788.5 234.121017 89176496.0 234.169861 537674.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343464 PEPMASS=174.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Butyraldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C8H15NOS/c1-2-3-5-9-7-4-6-11-8(7)10/h7,9H,2-6H2,1H3/t7-/m0/s1 INCHIAUX=NZCUYDHHWAYCIU-ZETCQYMHSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343464 SCANS=437 55.055168 15893.40625 56.050159 39933.996094 57.070641 93619.703125 58.373119 8151.615234 70.062653 9868.709961 70.065681 39108.230469 71.069267 10688.851562 72.081467 187242.234375 73.011253 25805.136719 74.097061 17918.021484 84.081444 13200.834961 86.097031 84250.203125 87.026962 20003.402344 90.037758 145407.234375 92.552193 28508.556641 100.112579 27938.947266 101.005943 72606.28125 104.053223 127094.257812 112.112373 622458.6875 112.120369 22873.939453 114.037567 26874.880859 118.032516 22255.726562 118.086418 25070.087891 126.127838 555286.875 127.131149 124006.039062 128.135086 453080.3125 128.143402 7648749.5 128.159302 34975.648438 128.163376 55136.871094 128.174149 11577.758789 129.102249 60092.285156 130.292374 9182.9375 140.858078 8944.99707 145.252213 10915.291016 146.068695 28400.091797 146.07579 65393.589844 146.08107 73801.515625 146.099701 10448655.0 146.119034 41810.300781 146.1241 66744.90625 146.136871 13966.56543 155.135666 7717.0 156.084213 183159.0625 156.096512 14040.510742 174.083313 33190.667969 174.094711 1811673.5 174.137558 1111157.75 174.149017 2691233.5 174.180511 27506.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016343465 PEPMASS=174.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Butyraldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C8H15NOS/c1-2-3-5-9-7-4-6-11-8(7)10/h7,9H,2-6H2,1H3/t7-/m0/s1 INCHIAUX=NZCUYDHHWAYCIU-ZETCQYMHSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:5064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343465 SCANS=438 51.558048 1776.883789 55.055222 4016.354492 56.05019 12986.396484 57.07069 18505.558594 69.070686 2362.060547 70.066147 8333.583984 72.08152 33087.371094 73.011414 7684.987305 74.097107 4612.195801 74.991226 2163.438232 85.476051 2233.337402 86.096962 29027.164062 87.026878 8292.87793 90.037712 43590.125 92.553383 3174.452393 98.09684 2478.163818 100.022507 2329.234375 100.112488 9439.216797 101.005798 17720.644531 103.123459 8785.103516 104.053093 31286.474609 105.070374 3242.53418 112.104393 5390.52832 112.11235 174256.84375 112.124031 3582.416992 114.037498 8979.78418 118.032478 8448.580078 118.08651 5268.654785 126.128166 2924.956299 128.123581 14025.441406 128.127884 8699.581055 128.143417 1852872.625 128.168823 4753.893066 129.102219 90900.09375 132.101807 4328.20166 142.159302 5774.358398 146.075424 20898.455078 146.081116 15356.020508 146.09967 2886388.25 146.123657 17108.361328 146.130417 6668.604492 146.144043 3250.398682 156.084152 46772.695312 174.094604 507466.5625 174.117126 2807.651367 174.148682 814063.5 174.184219 13369.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016343466 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C10H21NO2/c1-4-6-7-11-9(10(12)13)8(3)5-2/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1 INCHIAUX=IHCWFFPGAOZJBF-IUCAKERBSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343466 SCANS=439 57.07082 2086600.375 57.570469 502992.625 69.070473 3642888.5 70.066116 1490664.5 74.097023 3135544.75 84.05883 558915.625 84.081512 606439.0 86.091637 1212419.875 86.096939 23160562.0 88.994057 497749.0625 89.001808 591663.4375 92.548218 1127470.5 92.553658 1277595.875 100.112427 12184480.0 100.11908 604205.375 108.098244 511261.5 114.127693 1369785.0 132.101898 11194570.0 142.135712 5047818.5 142.158936 795195072.0 142.176956 3435878.75 142.182297 4927369.5 142.980972 962778.9375 142.998947 688131.4375 150.356262 584396.375 170.153656 662346.3125 188.164261 355767136.0 188.198929 1836317.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343467 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C10H21NO2/c1-4-6-7-11-9(10(12)13)8(3)5-2/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1 INCHIAUX=IHCWFFPGAOZJBF-IUCAKERBSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343467 SCANS=440 57.070702 5882761.0 58.065929 1533764.5 68.237717 430071.09375 69.070717 737094.8125 73.080879 449575.03125 74.096733 683859.0 76.040024 2920231.5 86.097023 43440032.0 88.040382 550811.4375 92.550003 957963.875 92.554771 524266.84375 100.112488 40871108.0 104.027313 640050.0625 117.967796 493013.4375 130.086533 1203412.75 132.101929 58335932.0 132.116318 672237.1875 142.135834 2371693.0 142.159027 343629920.0 142.176956 1700623.0 142.18222 1853279.5 153.57518 463637.1875 188.109573 596634.375 188.128845 3862853.75 188.164413 615194560.0 188.191956 2998864.25 188.199829 3387419.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343468 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C10H21NO2/c1-4-6-7-11-9(10(12)13)8(3)5-2/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1 INCHIAUX=IHCWFFPGAOZJBF-IUCAKERBSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343468 SCANS=441 57.05822 352680.71875 57.070709 3958000.75 58.06591 917282.8125 69.070648 1510025.375 70.065933 785275.9375 72.081497 472763.4375 74.097107 1156830.875 76.040047 1685767.625 84.081596 535616.9375 86.097 27870912.0 88.619507 323823.71875 92.55175 804282.6875 100.11248 20918558.0 114.127777 470859.21875 128.143478 565459.125 130.086227 543837.75 132.101898 28446872.0 142.135651 2910640.0 142.14061 2385339.0 142.158997 439606560.0 142.177109 2341155.0 142.182083 2356754.25 142.188965 1167004.25 142.986786 338458.28125 160.115585 2679522.75 167.094162 337007.625 188.109833 2511997.0 188.164368 385037696.0 188.191956 1941221.0 188.199661 2126586.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343469 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-2-3-8-12-9(10(13)14)6-4-5-7-11/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=IJPMGECUSTWPMX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343469 SCANS=442 50.793179 9425.918945 51.943871 4449.234375 56.050579 29596.126953 56.254921 4914.802734 57.07095 23601.056641 58.065971 12382.768555 58.308189 5517.833496 60.473862 5152.566406 61.91283 4903.473145 67.055077 9809.319336 69.070732 7032.585938 70.066063 18020.75 71.629333 5548.129883 74.09713 108598.132812 84.059143 8784.325195 84.06488 10474.328125 84.067917 18102.771484 84.070999 50825.476562 84.073059 55030.679688 84.08139 7198847.0 84.089897 27651.5625 84.091972 56345.410156 84.101021 12923.922852 85.065247 47453.632812 86.097 103622.1875 92.550812 18971.554688 94.065628 19417.853516 95.049583 56816.273438 96.081467 16195.017578 98.09687 121362.164062 102.09185 41732.738281 104.03981 6164.737305 112.075996 303168.28125 112.111992 15657.734375 113.060028 68987.648438 126.12796 19438.423828 130.049545 36256.609375 130.086288 3020059.5 137.932373 6419.717285 138.12767 7592.23291 140.095383 12332.220703 140.107178 37754.15625 140.120621 48369.578125 140.125778 49528.375 140.143265 7780070.0 140.161423 33617.125 140.166077 52016.667969 140.185303 12355.637695 142.158905 67122.390625 150.12796 12352.02832 157.133636 26189.689453 157.169815 249022.859375 158.140549 9529.112305 158.15387 257665.75 161.420181 6717.351074 162.049988 95977.734375 162.062958 12312.064453 167.154266 159820.0 168.137955 51927.382812 172.458908 7512.881836 185.164719 1222720.375 186.074997 13270.384766 186.103943 22239.861328 186.113678 128352.898438 186.121338 75963.085938 186.148758 13549085.0 186.183945 88720.90625 186.212769 16378.439453 198.443726 7304.706543 203.137329 36649.105469 203.143661 46944.328125 203.175293 4767044.5 203.215225 32098.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016343470 PEPMASS=225.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-2-3-8-12-9(10(13)14)6-4-5-7-11/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=IJPMGECUSTWPMX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343470 SCANS=443 56.289021 75744.757812 57.208851 38604.515625 66.760521 44372.058594 66.926758 49038.59375 72.097504 38344.332031 72.516823 44052.96875 76.136177 37776.574219 78.119476 43222.519531 83.181801 41764.273438 92.549889 86655.695312 113.001938 42934.320312 134.057526 89947.773438 147.699036 40784.40625 152.068054 1595161.875 179.151596 199722.703125 189.489014 53782.144531 200.485184 67985.671875 207.146866 357157.4375 208.130463 646199.625 225.11142 198435.078125 225.157043 26989004.0 225.192291 108166.484375 225.203308 204858.9375 242.277557 59530.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016343471 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-2-3-7-12-8-5-4-6-9(11)10(13)14/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=MQHRCGKCRPDMJJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343471 SCANS=444 50.793179 9425.918945 51.943871 4449.234375 56.050579 29596.126953 56.254921 4914.802734 57.07095 23601.056641 58.065971 12382.768555 58.308189 5517.833496 60.473862 5152.566406 61.91283 4903.473145 67.055077 9809.319336 69.070732 7032.585938 70.066063 18020.75 71.629333 5548.129883 74.09713 108598.132812 84.059143 8784.325195 84.06488 10474.328125 84.067917 18102.771484 84.070999 50825.476562 84.073059 55030.679688 84.08139 7198847.0 84.089897 27651.5625 84.091972 56345.410156 84.101021 12923.922852 85.065247 47453.632812 86.097 103622.1875 92.550812 18971.554688 94.065628 19417.853516 95.049583 56816.273438 96.081467 16195.017578 98.09687 121362.164062 102.09185 41732.738281 104.03981 6164.737305 112.075996 303168.28125 112.111992 15657.734375 113.060028 68987.648438 126.12796 19438.423828 130.049545 36256.609375 130.086288 3020059.5 137.932373 6419.717285 138.12767 7592.23291 140.095383 12332.220703 140.107178 37754.15625 140.120621 48369.578125 140.125778 49528.375 140.143265 7780070.0 140.161423 33617.125 140.166077 52016.667969 140.185303 12355.637695 142.158905 67122.390625 150.12796 12352.02832 157.133636 26189.689453 157.169815 249022.859375 158.140549 9529.112305 158.15387 257665.75 161.420181 6717.351074 162.049988 95977.734375 162.062958 12312.064453 167.154266 159820.0 168.137955 51927.382812 172.458908 7512.881836 185.164719 1222720.375 186.074997 13270.384766 186.103943 22239.861328 186.113678 128352.898438 186.121338 75963.085938 186.148758 13549085.0 186.183945 88720.90625 186.212769 16378.439453 198.443726 7304.706543 203.137329 36649.105469 203.143661 46944.328125 203.175293 4767044.5 203.215225 32098.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016343472 PEPMASS=225.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-2-3-7-12-8-5-4-6-9(11)10(13)14/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=MQHRCGKCRPDMJJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343472 SCANS=445 56.289021 75744.757812 57.208851 38604.515625 66.760521 44372.058594 66.926758 49038.59375 72.097504 38344.332031 72.516823 44052.96875 76.136177 37776.574219 78.119476 43222.519531 83.181801 41764.273438 92.549889 86655.695312 113.001938 42934.320312 134.057526 89947.773438 147.699036 40784.40625 152.068054 1595161.875 179.151596 199722.703125 189.489014 53782.144531 200.485184 67985.671875 207.146866 357157.4375 208.130463 646199.625 225.11142 198435.078125 225.157043 26989004.0 225.192291 108166.484375 225.203308 204858.9375 242.277557 59530.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016343473 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-3-4-6-10-8(9(11)12)5-7-13-2/h8,10H,3-7H2,1-2H3,(H,11,12)/t8-/m0/s1 INCHIAUX=FVKIZZKHMXMSOE-QMMMGPOBSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343473 SCANS=446 51.529549 369119.9375 51.531658 168651.34375 53.069988 167858.71875 56.050251 1512530.125 57.070759 1077964.75 61.01141 2577172.75 61.013889 216220.703125 67.608307 166190.328125 70.065681 1344948.75 73.01136 2224088.25 74.024307 189278.0 74.09713 1669762.375 74.990692 201089.25 75.026917 194364.171875 85.028961 743541.5 86.097008 261566.125 87.026833 4223591.0 88.039886 238991.34375 89.042137 246741.359375 90.037743 4265092.0 92.552048 274973.4375 100.021896 898644.3125 100.112633 480445.25 102.055511 1171976.0 103.057541 210380.96875 104.053223 3550313.5 105.000816 530501.1875 105.037277 995947.0 105.070374 233355.46875 107.607094 182636.203125 112.112343 51208172.0 114.037529 828858.9375 118.032356 572545.3125 121.749748 201248.90625 122.095703 288288.53125 130.085922 1080032.25 132.047653 586656.375 132.999374 229048.296875 133.011002 542493.9375 133.031769 86418000.0 133.04776 307256.25 133.052811 678724.9375 144.101929 761164.8125 146.075623 1491490.25 146.080948 1426376.0 146.099686 236841296.0 146.118988 1105966.125 146.123962 1674109.125 146.130325 509183.8125 146.960342 261924.875 150.058121 878666.625 156.084106 14841650.0 158.117416 15841823.0 160.115295 80874984.0 172.132599 2049211.375 174.094727 3354461.5 185.961426 212322.046875 188.109955 1699019.125 206.080536 976851.5 206.089264 982397.875 206.120743 185752272.0 206.161697 1226708.875 206.171814 372143.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343474 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-3-4-6-10-8(9(11)12)5-7-13-2/h8,10H,3-7H2,1-2H3,(H,11,12)/t8-/m0/s1 INCHIAUX=FVKIZZKHMXMSOE-QMMMGPOBSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343474 SCANS=447 51.529461 325461.28125 52.883171 220742.390625 53.58485 192260.359375 56.050461 897810.3125 57.070808 807157.6875 61.01144 6275038.5 61.014339 499315.125 62.684231 223026.140625 70.065804 1770743.625 73.01104 298513.25 73.772957 284898.15625 74.06076 496760.46875 75.027046 390912.8125 77.006416 282831.25 82.562576 273661.90625 85.028862 1810610.625 86.097069 383741.75 87.022827 151697.9375 87.026817 8332770.5 88.039909 677158.5625 89.042488 345337.375 92.550362 837039.375 102.055397 2231990.5 104.053146 2133663.0 105.000771 1278508.0 105.037048 2323319.0 112.112358 77598088.0 112.128304 571673.4375 115.021538 377087.375 128.57251 296100.34375 130.086136 2052368.375 130.122757 510039.125 133.004974 483004.8125 133.011078 1387912.5 133.031769 188563168.0 133.047821 636788.0 133.052826 1425726.125 150.058075 619136.6875 158.117447 31934540.0 160.088043 1237770.375 160.093231 1156999.125 160.115311 176444576.0 160.142853 1338465.0 206.080643 939958.0625 206.089432 985367.6875 206.120758 165297808.0 206.160568 899089.0625 227.434036 271545.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343475 PEPMASS=211.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-2-3-6-11-7-4-5-8(10)9(12)13/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=ZRMMTNISZMTNFJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343475 SCANS=448 52.691429 16563.511719 54.559231 18833.953125 62.987991 16765.978516 63.212818 16296.291016 64.523613 18077.982422 74.991837 18134.029297 77.335281 19166.205078 92.548714 27765.564453 92.553787 43702.371094 94.981918 22459.974609 116.74633 18666.503906 131.745361 23672.853516 136.060776 21988.148438 138.052475 2705490.0 148.109314 127459.296875 165.136551 27353.521484 186.649414 25051.320312 193.131042 662338.5625 194.115067 2424314.0 210.770554 22694.869141 211.141464 5798151.0 211.18306 31951.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016343476 PEPMASS=211.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-2-3-7-11-8(9(12)13)5-4-6-10/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=QBBAMDDAPBNFCU-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343476 SCANS=449 52.691429 16563.511719 54.559231 18833.953125 62.987991 16765.978516 63.212818 16296.291016 64.523613 18077.982422 74.991837 18134.029297 77.335281 19166.205078 92.548714 27765.564453 92.553787 43702.371094 94.981918 22459.974609 116.74633 18666.503906 131.745361 23672.853516 136.060776 21988.148438 138.052475 2705490.0 148.109314 127459.296875 165.136551 27353.521484 186.649414 25051.320312 193.131042 662338.5625 194.115067 2424314.0 210.770554 22694.869141 211.141464 5798151.0 211.18306 31951.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016343477 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3,(H,15,16) INCHIAUX=XJUJRXBTMCGHTA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343477 SCANS=450 55.536461 392737.65625 56.31765 217062.84375 57.070621 1174587.5 57.92971 185835.84375 59.924702 229288.6875 60.81921 208200.671875 63.264542 218422.28125 74.09716 2096657.25 77.039749 331888.875 79.054787 653418.75 82.794182 240350.5 86.097008 870592.25 88.039886 741166.75 88.16748 253786.21875 89.917526 216614.90625 91.054916 570618.125 92.553528 567764.625 93.07029 408054.28125 95.820534 230299.265625 103.054558 7388637.0 105.070328 2699187.75 107.049423 5222045.5 117.508041 233455.4375 120.080933 41845104.0 130.086304 5165607.5 131.049164 15607528.0 134.096436 13800226.0 134.106796 483821.96875 149.059662 4357036.5 162.091095 938315.4375 166.086151 2910900.25 166.133926 290724.75 176.093002 650808.25 176.111359 3253752.5 176.118607 2775571.5 176.14325 465143456.0 176.168808 2316695.5 176.175247 2975385.25 176.184692 1273421.875 176.20343 441733.28125 204.138565 2648001.5 215.248398 238268.25 222.103149 1355690.5 222.125107 508445.46875 222.148605 215082912.0 222.195099 2608594.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343478 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-2-3-9-14-12(13(15)16)10-11-7-5-4-6-8-11/h4-8,12,14H,2-3,9-10H2,1H3,(H,15,16) INCHIAUX=XJUJRXBTMCGHTA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343478 SCANS=451 51.778938 508398.125 54.585381 569877.0 55.53653 1151190.375 57.070869 2522893.5 67.51442 553309.875 74.097191 4954555.5 79.05497 1231238.375 86.096931 2286131.0 88.039726 773531.5 91.055367 929334.875 98.325699 607196.9375 103.054466 13986026.0 105.070084 5059509.0 107.049423 10828894.0 110.24881 598045.5 120.080887 87899848.0 130.086212 9395291.0 131.039108 719433.125 131.049072 27519624.0 134.096375 27311884.0 134.106979 872905.75 149.059464 7124792.0 162.091217 1835092.5 166.086044 4907136.5 176.093155 1382565.5 176.102112 2291051.25 176.11113 7032786.5 176.118515 5061145.0 176.143173 951637504.0 176.168732 5448566.0 176.175003 6535393.5 176.18396 1920858.375 176.202759 1098289.5 204.138412 6121974.5 222.05162 721052.875 222.102783 3073564.75 222.148514 494128928.0 222.193619 3146906.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343479 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=VIAKURXONGEMEX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343479 SCANS=452 54.941448 141175.546875 54.980209 143133.375 57.07077 485277.875 57.239689 141795.625 59.58596 133078.046875 62.95208 157432.359375 65.016342 153558.546875 66.635582 158878.0625 67.569344 155714.078125 70.065804 4037159.75 70.069489 262489.0 73.562057 160855.359375 81.977524 186117.828125 83.073776 178087.90625 84.081306 2822446.5 92.552078 418794.6875 95.043137 205953.59375 98.319092 166018.921875 116.070862 1705474.5 126.108482 847088.4375 126.11274 865527.6875 126.127777 175120848.0 126.147293 1234851.875 172.075912 277431.78125 172.093506 619668.5 172.102295 1955070.125 172.108444 1724903.875 172.132996 280381632.0 172.157654 1409596.5 172.163986 2290891.5 172.181366 356046.71875 172.197952 283715.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343480 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=VIAKURXONGEMEX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343480 SCANS=453 51.291061 253890.71875 55.718189 259689.6875 57.070789 1027372.8125 64.003929 287000.375 70.065781 6900265.0 70.069511 379176.15625 79.829376 265859.71875 80.652313 281480.5 83.073792 320151.75 83.657837 297009.59375 84.081291 5417503.5 84.08609 360522.15625 90.144257 262083.921875 92.552017 1082684.625 100.433037 343597.40625 107.166397 305784.0 116.070862 2822448.75 125.449249 501167.625 126.108261 2068244.125 126.127792 307308512.0 126.147186 1737657.625 171.051346 447131.15625 172.084641 550071.125 172.102158 3716988.75 172.108444 2754813.0 172.132996 472619200.0 172.157623 2535219.5 172.163849 3395647.0 172.172714 1115784.625 172.190063 606891.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343481 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=VIAKURXONGEMEX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343481 SCANS=454 57.070869 964194.25 70.065804 5542875.5 72.48674 224988.53125 84.081329 4316234.0 92.551193 691273.75 116.07077 2147655.0 126.108368 1732149.375 126.127823 255943104.0 171.04248 421096.84375 172.075958 491009.28125 172.093658 938592.5 172.102249 3228776.0 172.108582 2587208.5 172.133041 401506368.0 172.15773 2028800.75 172.16394 2708480.0 172.172577 1008966.9375 172.181259 477441.90625 173.219971 337281.1875 173.233444 344339.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343482 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=VIAKURXONGEMEX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343482 SCANS=455 57.071018 206421.765625 60.721409 80656.671875 70.06588 1469083.25 71.0177 74371.390625 75.86261 89985.695312 84.081421 1027948.25 87.996933 83795.445312 92.550636 279444.0 93.0429 86718.890625 116.071083 479567.5 126.108498 378466.65625 126.127853 63915932.0 126.147408 395074.0625 168.502121 92632.382812 172.093567 310566.40625 172.102295 784327.375 172.108566 568667.875 172.133072 103412368.0 172.157837 515853.65625 172.163986 777171.9375 181.887466 92863.765625 192.075134 94238.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016343483 PEPMASS=194.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2/c1-2-3-6-10-7-4-5-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=VIAKURXONGEMEX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343483 SCANS=456 69.529053 3033.817627 85.632057 2363.693115 92.54863 2793.417725 92.553719 6716.409668 98.096901 12830.587891 102.05542 3292.051514 103.054413 3893.297607 107.049622 5643.727539 114.128197 3757.915039 121.064781 10525.966797 121.784576 2688.320801 126.127647 6559.467773 128.143753 3521.869873 131.049088 7244.020996 135.027634 33735.371094 135.036743 5156.055664 144.101776 7410.446777 148.095459 40392.320312 148.111435 225827.78125 148.157898 3072.068359 184.703201 3308.002441 194.115173 1194014.625 194.137451 3185.243652 194.144333 18458.220703 194.164001 6710.04248 212.125534 3670.558838 END IONS BEGIN IONS TITLE=CCMSLIB00016343484 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CO)C(=O)O INCHI=InChI=1S/C7H15NO3/c1-2-3-4-8-6(5-9)7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11) INCHIAUX=MHRYZUJLGUVINC-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343484 SCANS=457 53.461288 1596.771973 58.06625 4105.332031 58.581478 1649.887939 60.081612 42681.925781 70.353882 1617.533691 85.028877 19307.707031 92.548279 5583.73584 92.555 6256.61377 102.055107 2287.485596 102.091667 30716.779297 103.039268 126611.929688 103.046402 3368.237305 112.112282 4495.680176 116.107178 9135.567383 121.049843 1875.552856 126.091164 2030.096924 126.732193 1780.568115 127.400162 1622.452759 144.101685 6526.468262 145.084061 29993.828125 159.23764 2031.458008 162.084427 5867.373047 162.112274 1021764.5625 162.148773 5575.921387 END IONS BEGIN IONS TITLE=CCMSLIB00016343485 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CO)C(=O)O INCHI=InChI=1S/C7H15NO3/c1-2-3-4-8-6(5-9)7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11) INCHIAUX=MHRYZUJLGUVINC-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343485 SCANS=458 53.64246 8089.827148 55.05521 8860.466797 55.804459 7933.105957 56.050339 130520.460938 57.07074 130852.0 60.045219 319621.0 60.04829 14035.50293 66.785103 7361.445312 70.065903 100106.804688 72.081497 19424.400391 74.060738 148552.390625 81.070213 12308.959961 84.044899 15557.787109 84.081146 7710.757324 88.039864 253849.03125 92.554352 9434.879883 96.839272 8563.120117 98.087479 12203.333984 98.09684 766688.4375 102.055511 60252.710938 106.050201 192306.03125 109.331543 9810.143555 116.090088 38920.394531 116.094162 21497.443359 116.107201 5565813.0 116.12413 37813.628906 126.091377 96250.96875 126.099831 14241.583008 132.101669 13056.580078 144.101822 3141325.75 144.125458 25016.886719 162.076675 13251.235352 162.084549 34145.34375 162.112305 5099142.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343486 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C8H17NO3/c1-3-4-5-9-7(6(2)10)8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=XORUMOMPQZQHLK-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343486 SCANS=459 51.271801 1774.698486 56.050362 37410.507812 57.070759 29509.398438 70.065781 6949.782227 72.081444 4548.018066 74.06076 43860.949219 74.097038 8720.929688 82.065613 3170.154541 84.081284 7140.572266 85.011429 2065.122559 87.026787 2712.063232 87.920418 1907.629761 88.076157 3425.395264 92.033417 5203.588867 92.551193 2935.236328 98.0606 3616.552002 102.037514 11944.616211 102.055321 56380.367188 102.091797 4343.394531 103.021606 5938.401855 106.04892 2523.764893 106.137177 2051.186768 107.086121 3895.631592 112.104408 3735.114014 112.112373 136269.078125 112.11837 2441.590576 112.120499 3567.603027 114.128128 9338.844727 116.070824 41501.699219 116.107094 5893.389648 120.065643 9972.946289 120.080879 13689.510742 124.112244 20305.576172 128.143555 29137.074219 129.146622 7401.904297 130.065475 3518.001953 130.122681 581782.375 130.14949 20568.863281 132.101837 32644.023438 134.096329 4897.551758 140.095673 2839.737549 140.106873 129875.851562 140.118011 4743.882812 146.09964 10855.405273 147.102905 3212.748291 148.095474 282052.0 148.105362 12503.926758 158.080109 4007.651367 158.099792 320072.375 158.117416 705207.9375 176.091141 41993.8125 176.111374 36372.761719 176.128067 710576.5625 176.142746 59302.777344 176.154099 13133.177734 176.16127 2966.67041 176.197754 2228.760742 END IONS BEGIN IONS TITLE=CCMSLIB00016343487 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C8H17NO3/c1-3-4-5-9-7(6(2)10)8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=XORUMOMPQZQHLK-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343487 SCANS=460 56.047539 832857.0 56.05032 13386838.0 57.070721 8704669.0 58.065948 547099.9375 70.065887 1857404.875 72.081413 788103.25 73.395493 405927.8125 74.056572 882287.0625 74.060753 15882940.0 75.032516 464794.59375 84.044823 671184.3125 84.081329 3131471.5 88.076241 1954909.25 92.552513 1841190.625 98.060318 1131657.875 102.055328 22691516.0 102.06234 768212.125 102.091743 1288777.75 108.475052 411427.625 110.36853 431601.96875 112.112328 42761960.0 112.12059 671584.5625 114.127998 2854189.5 116.070831 13040997.0 116.106842 1022981.375 120.06572 2430319.25 128.762283 493402.15625 130.085159 676052.5625 130.12262 217236560.0 130.142578 1690299.875 132.101837 12658411.0 140.095703 999871.625 140.106842 47742324.0 145.027084 500365.90625 158.117401 265944416.0 158.144638 1614379.0 158.176392 552640.5625 176.12793 263311440.0 176.159302 1995799.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343488 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C8H17NO3/c1-3-4-5-9-7(6(2)10)8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=XORUMOMPQZQHLK-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343488 SCANS=461 56.050991 9549.109375 57.071381 10600.695312 59.25095 1840.488647 60.096458 1553.810303 70.066399 2928.608398 72.081947 2965.780762 74.060806 10692.94043 74.097992 1983.244263 75.007698 1720.917725 76.199707 1819.129883 84.081917 2112.734863 87.027328 1900.609131 92.033943 8046.859863 92.551514 8591.835938 102.038109 6250.744629 102.055351 17491.408203 103.002449 5325.848145 105.070663 5095.583984 106.049332 4556.105469 112.112297 62906.332031 114.128487 2357.820312 116.070877 12629.669922 116.107483 7996.420898 120.066254 2127.123779 120.080971 24143.277344 124.111778 11448.808594 128.135025 2845.078369 128.143387 55807.6875 129.146912 14765.060547 130.066925 1917.031128 130.12262 143870.859375 130.141769 2945.681885 130.150238 53435.25 132.102066 9973.107422 134.096573 8356.916016 140.10675 31044.400391 146.099686 22499.158203 147.103668 9336.480469 148.076385 4568.251465 148.081558 3019.920166 148.095413 512456.875 148.10553 29674.634766 150.94194 1754.180298 158.079147 6166.780273 158.099442 150909.5625 158.117203 189296.859375 158.128067 3022.132568 176.089859 83993.25 176.111832 4999.179688 176.127319 182745.265625 176.142746 95484.164062 176.154388 26160.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016343489 PEPMASS=198.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C8H17NO3/c1-3-4-5-9-7(6(2)10)8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=XORUMOMPQZQHLK-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343489 SCANS=462 53.707802 7150.94873 62.047951 8019.696289 66.6605 8979.425781 67.451332 8027.79834 85.637398 7537.796387 92.548691 14328.242188 92.553963 17120.658203 116.575119 9109.526367 124.109833 45435.730469 136.073257 165905.546875 154.08374 552913.5625 154.119873 33076.742188 169.218033 8537.055664 180.099243 202995.046875 180.113831 15718.054688 198.110031 548862.9375 198.128983 17678.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016343490 PEPMASS=261.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) INCHIAUX=JRQLUJYJXYEFKS-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343490 SCANS=463 53.74205 61698.800781 53.874001 51283.234375 57.070721 626119.75 60.045189 290201.96875 62.56448 57622.011719 65.039322 53507.164062 74.024353 187863.078125 74.097069 261566.828125 84.081291 327303.84375 88.031853 85824.382812 88.039848 5075486.5 91.054962 72044.40625 91.411346 58287.898438 92.553719 128857.929688 115.054779 278212.78125 117.05777 249625.359375 117.070084 99526.140625 118.065277 1773495.75 118.072121 39738.285156 130.065659 366569.25 130.07019 93688.960938 130.086273 22939518.0 130.106201 134527.25 132.03125 70680.234375 132.042053 94504.890625 132.060043 423891.3125 132.080765 64117384.0 132.096497 277133.96875 132.101578 559266.9375 132.124908 102357.453125 140.14328 100330.054688 141.146088 178751.96875 142.064911 355245.65625 142.150055 79263.03125 143.072556 298290.8125 144.044037 295778.25 144.080658 5083190.0 144.092377 139010.28125 144.09967 103780.867188 145.105316 132864.484375 146.059906 27507128.0 146.083572 151261.015625 158.240402 63043.441406 160.075226 363401.96875 169.755402 65450.777344 170.059891 1756660.5 187.152069 214250.609375 188.004913 111232.234375 188.035355 454465.46875 188.042297 388985.9375 188.070435 70420624.0 188.098511 394399.46875 188.105728 514922.5625 188.11525 197389.09375 188.154816 474026.90625 197.207947 86888.421875 215.154037 2036263.75 227.644058 61874.289062 238.287659 72924.429688 243.21402 297780.3125 261.159454 19814482.0 261.222076 456791.59375 261.245514 219152.453125 261.811401 67480.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016343491 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2/c1-2-3-8-16-14(15(18)19)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,16-17H,2-3,8-9H2,1H3,(H,18,19) INCHIAUX=JRQLUJYJXYEFKS-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343491 SCANS=464 51.266129 18846.837891 55.055069 51772.246094 56.058651 20066.574219 57.070759 88954.140625 59.727089 18937.617188 60.045189 41474.167969 62.590092 18385.476562 65.305183 24345.509766 69.070671 757284.625 69.074463 26977.148438 70.073997 455428.6875 74.024422 54729.175781 74.097076 49697.21875 79.145447 23934.304688 79.489014 18605.314453 84.081383 64714.289062 86.097008 547443.3125 87.100243 286816.25 88.039879 1025422.6875 89.04348 28823.328125 91.054787 27464.412109 92.553574 48392.976562 98.096916 291405.34375 99.100098 212376.125 100.11261 198731.375 101.115738 147122.125 102.055313 174439.421875 103.058823 84547.984375 111.116943 146369.109375 112.11274 41154.792969 112.120308 169525.96875 115.054878 32470.232422 116.107277 368684.4375 117.057373 44639.679688 117.110764 273289.3125 118.065308 321359.46875 129.146942 62087.707031 130.065613 67182.492188 130.086304 4749823.5 132.054443 32235.09375 132.060272 82702.53125 132.080795 12987667.0 132.101761 639614.75 133.105392 385356.46875 140.143539 52887.554688 141.146667 80217.828125 142.065033 66683.953125 143.072617 50070.667969 144.044678 39400.917969 144.080948 787275.625 144.101883 1674611.125 144.113617 56542.226562 145.105377 1696700.625 146.059982 4381600.0 146.68277 22145.664062 150.058701 42308.210938 160.075455 55322.125 170.05986 266772.46875 186.149078 41256.636719 187.152786 79023.414062 188.035431 86191.085938 188.042267 70913.992188 188.070496 14708532.0 188.105103 105297.414062 188.154709 77037.476562 189.315063 22569.199219 196.205948 214940.71875 197.209274 2443418.75 202.179428 37575.699219 214.216858 49693.328125 214.619751 27060.566406 215.154007 396708.125 215.219742 678420.375 243.214645 5529870.0 243.24118 59662.476562 261.159912 4975892.5 261.225006 12707083.0 261.283173 85001.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016343492 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H19NO3/c1-2-3-8-14-12(13(16)17)9-10-4-6-11(15)7-5-10/h4-7,12,14-15H,2-3,8-9H2,1H3,(H,16,17) INCHIAUX=AQXHRMGZCSETKP-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343492 SCANS=465 55.019299 19744.208984 56.050671 15686.53418 57.07069 120517.148438 59.535019 51533.46875 60.911461 16389.808594 61.17123 17207.371094 65.039383 17053.216797 72.081177 20544.716797 74.097153 2359909.25 74.100616 35872.273438 77.039322 43409.976562 86.097054 132953.4375 88.03965 26550.845703 91.054672 240945.296875 92.551331 48606.429688 93.070137 31069.023438 94.49575 19815.4375 95.049583 356535.3125 99.115158 15627.992188 103.054443 110178.554688 107.049156 130010.335938 109.064812 39251.851562 119.049301 3511663.0 119.777863 18374.509766 121.064903 884093.1875 121.073723 41930.890625 123.025436 51845.234375 123.044151 8172554.5 123.062607 58425.644531 130.085922 131812.3125 133.063873 32573.830078 135.067612 168863.90625 136.075623 1865455.0 137.059036 107853.445312 144.100937 21219.275391 147.043915 6320480.0 147.067856 42372.429688 150.091217 616835.0625 165.025513 81251.578125 165.05452 13852134.0 165.076981 79426.1875 165.083466 79991.820312 174.127258 50680.289062 178.086182 62962.277344 182.082092 96845.710938 190.864792 25402.337891 192.069824 34598.347656 192.090988 85379.023438 192.101639 203566.078125 192.138107 32765142.0 192.166367 155196.4375 192.17482 217547.578125 193.440109 23509.763672 220.132614 282217.875 224.364151 25817.066406 236.365555 19268.697266 238.092575 143788.078125 238.143478 24832530.0 238.182632 145957.625 238.193283 176444.40625 238.22197 39843.507812 238.251389 32639.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016343493 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C9H19NO2/c1-4-5-6-10-8(7(2)3)9(11)12/h7-8,10H,4-6H2,1-3H3,(H,11,12) INCHIAUX=GWRFRFWMRXVVOZ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch1_P1_C11.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343493 SCANS=466 55.05497 838264.25 56.050152 1157537.0 57.070728 2282710.0 59.049992 232980.46875 70.065651 1606642.5 72.081497 9783769.0 72.085617 308040.34375 73.011208 649232.25 74.097168 437987.625 84.081299 172402.578125 86.097061 5151233.5 87.026802 547925.5 90.03775 3145737.75 91.126472 173847.25 92.551292 422253.75 99.603378 194019.578125 100.112389 600809.25 101.00592 1763808.75 104.053284 2392571.5 105.070229 195069.1875 112.104233 340126.71875 112.11235 14346845.0 112.120354 206002.4375 114.03746 880326.3125 118.032494 412164.96875 118.086601 1225147.625 126.127991 387705.9375 127.057373 186116.28125 128.106094 700535.875 128.117706 1095930.125 128.123505 2423394.0 128.127701 1812871.5 128.143433 385499712.0 128.159256 2396257.75 128.163177 3083134.0 128.168915 832187.5 128.174683 564887.6875 128.186249 395842.84375 129.101974 357831.28125 135.16745 177013.0625 146.055267 308320.9375 146.068512 604988.8125 146.075455 1367938.0 146.081024 1101001.375 146.09967 213594608.0 146.118927 1224449.0 146.123703 1583194.0 156.084 3590791.5 156.138306 715726.5 159.140823 178451.375 174.094681 30873930.0 174.117813 536943.0625 174.123871 679447.8125 174.148743 134886080.0 174.173706 658663.875 174.18013 1060292.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343494 PEPMASS=182.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCP(=O)(O)O INCHI=InChI=1S/C6H16NO3P/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H2,8,9,10) INCHIAUX=RXKQZDNPAKQBDZ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343494 SCANS=467 58.065861 4269.562012 65.618874 1810.453491 67.485008 1405.285034 79.715981 1509.713257 86.096901 15978.459961 92.548767 2079.265381 92.553757 2030.616943 95.060707 5611.300293 97.00531 15690.892578 100.112381 31759.71875 110.15284 1684.360718 112.966888 4854.941406 126.023369 1670.066772 126.03096 9191.708984 130.977341 5976.685547 137.059555 30348.660156 139.987488 2879.422119 140.961197 2429.719238 158.972168 6640.668457 182.094086 153499.5625 182.116501 22092.080078 182.165024 78177.273438 182.188858 8972.958984 184.766556 1734.069092 199.485245 1647.079346 END IONS BEGIN IONS TITLE=CCMSLIB00016343495 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C12H17NO2/c1-2-3-9-13-11(12(14)15)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3,(H,14,15) INCHIAUX=HHBSIIRCNFRFSW-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343495 SCANS=468 51.95277 530435.5 52.032471 1142891.75 53.057468 508317.71875 54.9967 567415.625 56.673031 526411.9375 57.07074 1606493.125 63.554169 639400.125 63.846512 673955.625 65.583893 578158.125 72.081497 2149241.25 74.092796 1224510.125 74.097092 41176092.0 77.039383 708369.3125 77.806976 724085.1875 79.054817 12468206.0 91.055153 975666.9375 92.549171 1552829.25 92.554626 1602396.125 95.0494 3144033.75 101.281647 739063.5 103.054573 1166397.875 105.754547 632655.0625 106.065353 5716569.0 107.0494 51969916.0 117.069473 850727.9375 123.043991 1748391.75 129.499481 772775.8125 131.049118 12058020.0 131.71199 706986.875 131.723907 669158.625 135.022461 2275192.75 135.043915 287649856.0 137.059631 2908652.5 144.056412 691439.625 145.064713 4290518.0 145.1008 8476822.0 149.04689 1396332.625 149.059525 104166880.0 152.070999 895503.1875 153.054016 1340593.125 158.072388 1694175.875 161.886658 668241.1875 162.06723 1887852.125 162.099701 1315726.125 162.127457 206580400.0 163.074677 1150510.125 173.095947 22780234.0 176.081726 760587.8125 190.123245 708975.8125 190.471344 697154.1875 191.106369 149859600.0 208.132858 276542752.0 208.173294 1047921.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343496 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C12H17NO2/c1-2-3-9-13-11(12(14)15)10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3,(H,14,15) INCHIAUX=HHBSIIRCNFRFSW-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343496 SCANS=469 52.0326 80118.101562 54.082401 43572.839844 57.070808 168425.703125 72.081482 344661.375 74.097107 6592404.0 77.03968 71805.851562 79.054817 1878612.625 86.096893 240218.453125 92.553123 171600.984375 95.016563 46394.480469 95.049591 513705.78125 106.065483 1011523.375 106.072601 65378.4375 107.049431 8290100.0 108.450829 51631.976562 120.080994 261488.890625 121.065422 80171.773438 121.76265 46789.207031 135.003845 69607.96875 135.016403 127588.1875 135.022568 312417.96875 135.027328 334180.78125 135.043945 47777164.0 135.061142 206931.328125 135.065567 302656.90625 135.077576 61983.109375 148.095718 69774.015625 149.059189 383052.8125 152.070404 156787.75 153.05455 289368.9375 162.099518 241223.1875 162.127518 34780676.0 169.153885 60906.148438 173.095093 61400.992188 190.122116 55192.628906 191.106506 573971.1875 208.091705 222392.359375 208.101181 144588.59375 208.132935 31270542.0 208.173294 201092.703125 208.185272 74779.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016343497 PEPMASS=283.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H18N2O5/c1-2-3-6-14-10(13(17)18)7-9-4-5-12(16)11(8-9)15(19)20/h4-5,8,10,14,16H,2-3,6-7H2,1H3,(H,17,18)/t10-/m0/s1 INCHIAUX=ZDOFBDQUBVIOOK-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343497 SCANS=470 57.070728 372621.625 59.27972 108102.539062 59.28231 36253.535156 60.144661 38543.277344 69.070587 211784.28125 70.073997 31403.609375 70.780869 38752.519531 70.826508 41184.105469 72.081543 84090.460938 74.097137 381053.40625 82.391586 31810.818359 84.081482 42608.179688 86.097008 246669.171875 88.040039 58773.910156 92.549133 71375.015625 98.096687 36912.113281 100.112419 2626919.0 105.057411 45660.875 106.041702 94087.804688 111.117264 71463.984375 112.112389 72763.492188 114.127937 2665124.75 114.139664 52673.183594 117.044907 410053.78125 118.041183 48749.839844 118.052643 38150.214844 120.044357 63729.644531 120.056923 46150.75 128.143158 249847.265625 129.146957 77434.664062 130.085999 172210.203125 133.051834 181559.65625 135.055161 210140.625 136.039352 404007.46875 137.05954 485981.59375 137.679932 43901.945312 138.062988 479995.0 138.48851 37607.210938 146.036102 37942.484375 146.046814 52797.34375 148.039047 289815.0625 150.019043 37892.089844 154.158661 62921.582031 156.174316 98565.265625 158.864365 38184.304688 163.050232 83184.59375 164.034027 1087837.75 164.045151 33708.785156 166.049683 1306013.25 166.086349 202852.625 167.089096 273960.59375 168.014328 68425.554688 168.028946 3145326.5 168.043503 93342.59375 172.935211 36293.890625 181.027634 53446.949219 181.060501 9972428.0 182.045135 60182.109375 184.20575 1180624.0 185.201035 4406550.5 192.029221 92724.4375 195.058197 81617.960938 195.076248 1828111.125 210.039444 1531441.875 210.221283 1198148.25 212.236603 77113.53125 223.070724 109937.65625 227.06604 464132.625 227.24736 120429.875 237.059326 95875.5 237.073257 316956.96875 237.083191 239899.296875 237.123001 42091564.0 237.162659 236212.359375 237.172821 298004.0 237.200745 80796.3125 241.95752 44881.441406 265.118469 199570.359375 265.199127 441663.28125 281.294464 118504.117188 283.063324 200598.3125 283.077911 88602.03125 283.128387 24532802.0 283.180756 109456.882812 283.209259 1565929.625 283.310181 13715647.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343498 PEPMASS=283.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H18N2O5/c1-2-3-6-14-10(13(17)18)7-9-4-5-12(16)11(8-9)15(19)20/h4-5,8,10,14,16H,2-3,6-7H2,1H3,(H,17,18)/t10-/m0/s1 INCHIAUX=ZDOFBDQUBVIOOK-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343498 SCANS=471 57.06802 46545.5625 57.07069 615350.125 59.27969 138168.015625 65.039383 53358.039062 65.683098 25082.878906 68.291489 26370.080078 69.070389 25726.414062 70.456741 23542.099609 70.780724 90978.242188 71.101242 27980.654297 72.08123 57072.988281 74.092857 22592.539062 74.097069 701047.25 80.050163 64382.503906 82.330757 23017.683594 84.081207 74004.03125 86.096809 109006.65625 88.039597 75928.203125 89.977982 21038.978516 90.034241 97484.53125 92.049507 40881.148438 92.550293 167636.78125 93.03373 88925.148438 105.057289 48584.523438 106.041473 121120.34375 108.044594 98068.054688 109.02861 48414.945312 114.128159 34963.425781 117.044853 723413.5625 118.041054 67272.007812 118.052773 69261.398438 119.060806 43326.136719 120.044418 92286.375 120.057137 60875.164062 121.028419 71453.890625 122.036148 40978.808594 128.143188 53575.71875 129.146805 80257.132812 130.086166 219708.234375 133.051926 275215.15625 134.035446 42779.511719 135.055023 306992.59375 135.067215 51459.484375 136.039062 732076.0625 137.059464 267180.34375 138.062897 211373.078125 145.039597 65214.339844 146.02359 31180.833984 146.036194 56816.945312 146.047348 121043.445312 148.03891 477293.0 150.01889 41366.214844 152.034332 54967.59375 163.049515 133788.5625 164.033905 2229779.75 164.044662 67495.40625 166.038818 46045.886719 166.049576 1981045.375 166.08609 113784.601562 167.089935 174364.546875 168.028809 5849634.0 168.613007 31129.728516 181.027634 105969.875 181.06041 17150716.0 181.085876 66756.578125 181.093765 123012.203125 182.044693 127849.484375 192.028824 182938.375 195.076111 3062811.5 209.054825 54053.40625 210.039337 2911109.75 219.112061 32048.513672 220.120178 41637.871094 223.070663 258324.734375 227.065582 838109.625 235.368988 33436.796875 237.031265 48758.90625 237.045105 76268.335938 237.058426 174746.296875 237.073288 527794.6875 237.082947 431788.96875 237.122879 72563592.0 237.16243 360649.125 237.172852 568351.1875 237.186752 165944.625 237.200851 89063.15625 237.217133 53001.476562 237.227112 49307.34375 238.894485 44177.203125 255.48735 29492.857422 265.118225 330028.40625 265.198761 310791.71875 274.585449 32447.447266 283.009094 52875.214844 283.044647 97751.03125 283.063293 312036.53125 283.076263 243230.703125 283.128204 44908484.0 283.180145 229560.859375 283.209564 1108070.875 283.245209 41274.117188 283.25827 40955.566406 283.307495 34364.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016343499 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C15H22N2O/c1-3-4-8-16-9-7-12-11-17-15-6-5-13(18-2)10-14(12)15/h5-6,10-11,16-17H,3-4,7-9H2,1-2H3 INCHIAUX=TUGLODJYDBIFOL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343499 SCANS=472 50.302391 154869.3125 57.07074 159054.0 58.976501 183258.796875 62.118408 146930.953125 65.171707 159282.140625 80.068077 222078.984375 86.096977 32351852.0 92.55265 458665.21875 117.06987 314039.71875 118.064972 260876.515625 124.087723 270307.71875 130.064713 1003944.0 131.072556 989338.5625 131.27774 196695.21875 142.065201 373576.125 143.072769 2094305.75 144.080704 646158.5 146.096832 272079.8125 147.067459 784464.25 147.079666 348756.84375 148.07547 4520468.5 159.056564 225021.59375 159.067657 9020355.0 159.080856 339445.90625 162.055359 335937.09375 162.091125 72259440.0 174.032578 248396.578125 174.059723 1868220.0 174.091202 322994592.0 174.115646 1426198.75 174.122864 2109154.75 174.131775 931186.5625 174.394363 195252.078125 230.14447 576135.125 247.180115 24729972.0 247.201538 564890.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016343500 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C15H22N2O/c1-3-4-8-16-9-7-12-11-17-15-6-5-13(18-2)10-14(12)15/h5-6,10-11,16-17H,3-4,7-9H2,1-2H3 INCHIAUX=TUGLODJYDBIFOL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343500 SCANS=473 57.07066 71274.34375 58.079979 65842.132812 81.022141 68969.945312 86.096947 8983840.0 86.102448 153559.609375 92.551117 218161.9375 101.368057 66108.328125 130.064926 149337.5625 131.072937 424609.75 142.064529 76628.9375 143.073135 377635.4375 144.080429 198044.6875 147.067413 196635.03125 147.080109 86411.695312 148.075317 1207583.0 159.067596 2269397.75 162.055084 918100.75 162.091095 18747132.0 166.805847 73557.078125 174.041534 128987.335938 174.05986 573016.4375 174.091171 88471976.0 174.122894 554910.1875 200.026184 65682.015625 216.055847 68349.757812 247.180084 8193797.5 247.199463 173073.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343501 PEPMASS=187.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(=N)NCCCCN INCHI=InChI=1S/C9H22N4/c1-2-3-7-12-9(11)13-8-5-4-6-10/h2-8,10H2,1H3,(H3,11,12,13) INCHIAUX=MICFQSDKAFSSIT-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343501 SCANS=474 54.96619 123538.59375 60.05645 1546609.5 70.065666 140768.65625 72.081451 5689348.0 72.085449 218608.609375 86.096901 199885.0625 92.551376 614730.1875 97.076431 3909870.5 114.086327 467065.9375 114.102753 66608168.0 128.123566 961245.5625 128.127823 527111.125 128.143341 121390048.0 128.162979 714421.9375 170.164795 1765315.375 187.191498 27133058.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343502 PEPMASS=187.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCNC(=N)N INCHI=InChI=1S/C9H22N4/c1-2-3-6-12-7-4-5-8-13-9(10)11/h12H,2-8H2,1H3,(H4,10,11,13) INCHIAUX=IIOJSZSUFRSUSO-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343502 SCANS=475 54.96619 123538.59375 60.05645 1546609.5 70.065666 140768.65625 72.081451 5689348.0 72.085449 218608.609375 86.096901 199885.0625 92.551376 614730.1875 97.076431 3909870.5 114.086327 467065.9375 114.102753 66608168.0 128.123566 961245.5625 128.127823 527111.125 128.143341 121390048.0 128.162979 714421.9375 170.164795 1765315.375 187.191498 27133058.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343503 PEPMASS=233.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-2-3-5-12-7(8(14)15)4-6-16-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13)/t7-/m0/s1 INCHIAUX=RFWRKASGNZEMLO-ZETCQYMHSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343503 SCANS=476 56.050301 32881.277344 57.07077 28038.388672 58.04071 55651.84375 58.289349 11617.025391 60.056492 54339.289062 60.361389 6931.381836 70.06575 56136.367188 72.045067 472050.71875 74.024223 7967.638672 74.060707 88566.476562 74.097023 11794.723633 76.051193 718760.5 76.054688 12319.889648 84.056061 12214.710938 84.081528 11134.361328 86.096878 24717.466797 86.281937 7649.253418 88.039787 71523.859375 92.552048 26629.757812 94.158127 7005.727051 98.096817 14376.976562 100.112389 8394.251953 102.055412 66749.671875 106.061287 23171.798828 111.542999 6502.106934 112.096153 38446.8125 112.099281 25325.068359 112.112282 5305902.0 112.125122 34808.609375 112.128418 41272.007812 113.034714 8716.624023 114.127983 46686.816406 114.438332 7216.339844 116.081993 392778.6875 116.090523 14219.476562 116.106796 10977.850586 118.049973 4181174.0 118.067177 22482.054688 128.106949 90602.617188 130.086166 213836.28125 130.122452 81706.617188 132.065903 7146.927734 132.076721 24089.976562 140.106979 21715.021484 142.061768 11474.65625 142.61615 7760.67627 158.117371 2432549.0 160.04361 65991.789062 160.050034 41767.546875 160.071426 10303088.0 160.099152 66822.242188 160.107239 25038.609375 160.121887 9545.40332 174.090775 18415.230469 174.112137 275767.21875 176.128036 63914.710938 187.155045 86281.007812 191.138504 26683.365234 215.150162 77209.875 216.132156 11430.461914 233.111755 26913.271484 233.122375 18176.263672 233.160416 4259374.5 233.208572 32197.865234 END IONS BEGIN IONS TITLE=CCMSLIB00016343504 PEPMASS=233.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-2-3-5-12-9(11)13-16-6-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1 INCHIAUX=UNKCBQLVWCOVKP-ZETCQYMHSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343504 SCANS=477 56.050301 32881.277344 57.07077 28038.388672 58.04071 55651.84375 58.289349 11617.025391 60.056492 54339.289062 60.361389 6931.381836 70.06575 56136.367188 72.045067 472050.71875 74.024223 7967.638672 74.060707 88566.476562 74.097023 11794.723633 76.051193 718760.5 76.054688 12319.889648 84.056061 12214.710938 84.081528 11134.361328 86.096878 24717.466797 86.281937 7649.253418 88.039787 71523.859375 92.552048 26629.757812 94.158127 7005.727051 98.096817 14376.976562 100.112389 8394.251953 102.055412 66749.671875 106.061287 23171.798828 111.542999 6502.106934 112.096153 38446.8125 112.099281 25325.068359 112.112282 5305902.0 112.125122 34808.609375 112.128418 41272.007812 113.034714 8716.624023 114.127983 46686.816406 114.438332 7216.339844 116.081993 392778.6875 116.090523 14219.476562 116.106796 10977.850586 118.049973 4181174.0 118.067177 22482.054688 128.106949 90602.617188 130.086166 213836.28125 130.122452 81706.617188 132.065903 7146.927734 132.076721 24089.976562 140.106979 21715.021484 142.061768 11474.65625 142.61615 7760.67627 158.117371 2432549.0 160.04361 65991.789062 160.050034 41767.546875 160.071426 10303088.0 160.099152 66822.242188 160.107239 25038.609375 160.121887 9545.40332 174.090775 18415.230469 174.112137 275767.21875 176.128036 63914.710938 187.155045 86281.007812 191.138504 26683.365234 215.150162 77209.875 216.132156 11430.461914 233.111755 26913.271484 233.122375 18176.263672 233.160416 4259374.5 233.208572 32197.865234 END IONS BEGIN IONS TITLE=CCMSLIB00016343505 PEPMASS=210.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO2/c1-2-3-7-13-8-6-10-4-5-11(14)12(15)9-10/h4-5,9,13-15H,2-3,6-8H2,1H3 INCHIAUX=XQOKXLVSCRMMOA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343505 SCANS=478 51.023979 200792.15625 52.53653 337820.40625 57.070641 638675.375 64.617508 195122.84375 65.039383 493687.125 74.097076 21745534.0 74.10022 386371.96875 74.10144 363145.28125 76.527748 240622.890625 86.091591 410335.0625 86.096931 12315348.0 86.101128 273371.6875 91.049858 296302.25 91.054642 14922599.0 92.54715 249177.28125 92.552803 718709.3125 95.060852 316033.03125 107.049217 286383.96875 109.065063 1809815.125 119.049202 18360094.0 125.059883 820670.5625 128.143509 2343682.25 137.018829 498826.625 137.037735 2589111.0 137.042206 2222162.75 137.059525 428686976.0 137.081833 2774856.5 137.094055 683592.3125 137.106354 490030.46875 198.203201 260197.328125 202.925049 251694.640625 210.148483 184388992.0 210.183228 708397.25 210.192062 7304302.5 210.213898 339356.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016343506 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-2-3-6-9-7-4-5-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=HPRKFFKTOCYBGD-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343506 SCANS=479 55.45002 343386.59375 57.070709 2885077.0 57.76194 316385.125 69.03421 980226.1875 69.402878 374316.34375 72.081688 662892.375 72.393013 399716.53125 74.092796 782895.5 74.097099 24734886.0 74.101562 410947.71875 86.060547 56383016.0 87.030289 555490.6875 87.04454 114926232.0 87.055603 610078.1875 92.548813 1139267.375 124.111847 371185.25 142.122467 46797964.0 142.133972 1006880.5625 153.310394 399053.15625 160.105392 1616805.75 160.111618 1097132.125 160.132935 247715488.0 160.160278 1395954.0 160.16803 565645.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016343507 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-2-3-6-9-7-4-5-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=HPRKFFKTOCYBGD-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343507 SCANS=480 57.070709 2077472.625 57.771729 177995.09375 68.329292 162249.84375 69.034302 637683.3125 71.050003 183514.0 71.831039 178770.09375 72.081673 350065.15625 74.097099 18713694.0 74.10144 290684.03125 86.049744 242360.578125 86.060593 42474908.0 87.044571 84945720.0 87.055443 561614.1875 92.551521 481601.375 93.388397 180834.65625 100.075821 231780.578125 104.070793 241251.3125 124.112381 289134.71875 129.416122 206301.984375 142.122528 36294304.0 142.158859 328361.0625 160.075256 542259.625 160.10495 1135580.75 160.13298 177917856.0 160.160294 1203501.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343508 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-2-3-6-9-7-4-5-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=HPRKFFKTOCYBGD-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343508 SCANS=481 51.15839 228408.078125 52.262779 207353.921875 54.439621 237110.1875 57.070721 1969251.75 69.034203 428851.15625 71.050148 385218.1875 72.08165 371555.5 74.09082 274827.84375 74.092812 468025.21875 74.097092 15108438.0 86.060577 36578148.0 87.040398 1296524.75 87.044563 74635800.0 91.298851 325952.9375 92.547668 458867.125 92.553619 696283.5 93.591316 244815.921875 142.122498 30859926.0 160.105164 1183260.5 160.111771 948000.0 160.132965 169034416.0 160.160263 997446.5 160.168427 296260.625 174.091278 279350.84375 179.617096 284384.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016343509 PEPMASS=168.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3/c1-2-3-5-10-6-4-9-7-11-8-12-9/h7-8,10H,2-6H2,1H3,(H,11,12) INCHIAUX=YXGUJVQENAJZTJ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343509 SCANS=482 57.070759 539049.625 57.223091 414833.96875 68.050278 1084581.0 74.097031 3034489.25 77.556992 412119.5 82.053543 952338.1875 83.060944 190273488.0 86.096947 51770800.0 92.54837 484459.25 92.553383 1003636.125 95.048157 580651.8125 95.060791 74840624.0 102.761292 356068.96875 105.575157 380212.1875 112.087479 956740.9375 124.11158 943748.125 148.794556 424178.46875 166.133667 5368247.5 168.086975 520517.71875 168.110977 1189661.375 168.119705 2788870.0 168.125992 2162959.5 168.149292 440124544.0 168.178986 2975919.25 168.204437 613410.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343510 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-2-3-7-14-11(13)15-8-5-4-6-9(12)10(16)17/h9H,2-8,12H2,1H3,(H,16,17)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=OOOOVOQPRNHALC-VIFPVBQESA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343510 SCANS=483 50.2164 74088.046875 54.039631 72428.046875 57.070862 88009.507812 60.056419 783843.5625 61.29813 268154.71875 69.070663 145993.328125 73.064713 139861.8125 74.096977 168384.15625 80.947006 88841.929688 84.081322 11850112.0 84.086609 188897.359375 84.421402 74988.796875 85.065269 350287.75 86.096939 4008252.0 90.062202 87528.046875 92.552254 361754.0 94.065941 106399.023438 98.096878 155923.078125 99.092087 1014609.375 101.095154 144746.9375 102.091904 169215.921875 111.091911 1288660.625 112.075943 1867933.25 114.091599 103346.59375 114.128036 93506.421875 126.093033 187519.21875 126.102547 5172881.5 127.086548 4124760.25 127.096077 145044.53125 128.118179 8801772.0 130.086334 763777.875 134.773682 90617.507812 136.086975 516405.625 137.070862 117433.59375 140.143188 7837751.0 142.158905 19172244.0 144.082657 135643.640625 144.089584 365236.8125 144.112976 49473880.0 144.131561 181779.21875 144.136551 380363.09375 154.097137 2405699.25 155.080719 223843.828125 156.112732 160849.734375 157.16951 362450.875 158.1539 299876.59375 159.185455 195132.53125 167.153961 865899.125 168.13826 384651.03125 172.107681 2658101.25 182.165009 1882189.875 183.149033 194057.171875 184.132523 216833.828125 184.180496 2541433.75 185.164566 7027191.5 186.14859 14689584.0 201.207123 2140605.0 203.175293 945605.5625 209.174927 504809.3125 211.143188 109257.617188 227.185959 869001.375 228.136429 225405.109375 228.170319 7503967.5 228.194366 178010.859375 245.143723 736358.125 245.196762 113060664.0 245.2491 658650.125 247.069351 119716.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016343511 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-2-3-7-14-11(13)15-8-5-4-6-9(12)10(16)17/h9H,2-8,12H2,1H3,(H,16,17)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=OOOOVOQPRNHALC-VIFPVBQESA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343511 SCANS=484 59.763432 8379.929688 60.081928 9059.268555 60.807861 9696.868164 66.793877 18234.193359 92.550079 39944.515625 92.555122 11459.267578 97.243607 11349.447266 106.062813 49546.597656 114.102211 17923.753906 128.143234 19189.662109 148.084167 12188.680664 149.068436 116584.546875 150.099335 59775.164062 151.08226 13371.701172 152.067795 43355.652344 160.070129 13641.987305 162.12561 15095.473633 165.51535 11942.499023 165.580978 14271.359375 166.094803 1472736.375 176.079102 1761182.625 177.062714 27804.931641 179.151688 26574.082031 181.168518 15547.18457 187.19136 40945.054688 194.089813 98104.0 205.130127 25984.806641 207.147308 68471.367188 208.130417 432348.34375 208.150024 24657.808594 208.826309 13739.28418 221.173187 274847.9375 223.188919 37891.496094 225.156967 172477.796875 226.083405 89907.640625 231.157166 54525.074219 249.168152 436602.4375 250.151749 310964.71875 267.178528 8265393.5 267.238312 58293.269531 268.07663 13073.921875 272.216095 11869.693359 END IONS BEGIN IONS TITLE=CCMSLIB00016343512 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-2-3-7-14-9(10(16)17)6-4-5-8-15-11(12)13/h9,14H,2-8H2,1H3,(H,16,17)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=IMTAARFGWYETJI-VIFPVBQESA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343512 SCANS=485 50.2164 74088.046875 54.039631 72428.046875 57.070862 88009.507812 60.056419 783843.5625 61.29813 268154.71875 69.070663 145993.328125 73.064713 139861.8125 74.096977 168384.15625 80.947006 88841.929688 84.081322 11850112.0 84.086609 188897.359375 84.421402 74988.796875 85.065269 350287.75 86.096939 4008252.0 90.062202 87528.046875 92.552254 361754.0 94.065941 106399.023438 98.096878 155923.078125 99.092087 1014609.375 101.095154 144746.9375 102.091904 169215.921875 111.091911 1288660.625 112.075943 1867933.25 114.091599 103346.59375 114.128036 93506.421875 126.093033 187519.21875 126.102547 5172881.5 127.086548 4124760.25 127.096077 145044.53125 128.118179 8801772.0 130.086334 763777.875 134.773682 90617.507812 136.086975 516405.625 137.070862 117433.59375 140.143188 7837751.0 142.158905 19172244.0 144.082657 135643.640625 144.089584 365236.8125 144.112976 49473880.0 144.131561 181779.21875 144.136551 380363.09375 154.097137 2405699.25 155.080719 223843.828125 156.112732 160849.734375 157.16951 362450.875 158.1539 299876.59375 159.185455 195132.53125 167.153961 865899.125 168.13826 384651.03125 172.107681 2658101.25 182.165009 1882189.875 183.149033 194057.171875 184.132523 216833.828125 184.180496 2541433.75 185.164566 7027191.5 186.14859 14689584.0 201.207123 2140605.0 203.175293 945605.5625 209.174927 504809.3125 211.143188 109257.617188 227.185959 869001.375 228.136429 225405.109375 228.170319 7503967.5 228.194366 178010.859375 245.143723 736358.125 245.196762 113060664.0 245.2491 658650.125 247.069351 119716.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016343513 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-2-3-7-14-9(10(16)17)6-4-5-8-15-11(12)13/h9,14H,2-8H2,1H3,(H,16,17)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=IMTAARFGWYETJI-VIFPVBQESA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343513 SCANS=486 59.763432 8379.929688 60.081928 9059.268555 60.807861 9696.868164 66.793877 18234.193359 92.550079 39944.515625 92.555122 11459.267578 97.243607 11349.447266 106.062813 49546.597656 114.102211 17923.753906 128.143234 19189.662109 148.084167 12188.680664 149.068436 116584.546875 150.099335 59775.164062 151.08226 13371.701172 152.067795 43355.652344 160.070129 13641.987305 162.12561 15095.473633 165.51535 11942.499023 165.580978 14271.359375 166.094803 1472736.375 176.079102 1761182.625 177.062714 27804.931641 179.151688 26574.082031 181.168518 15547.18457 187.19136 40945.054688 194.089813 98104.0 205.130127 25984.806641 207.147308 68471.367188 208.130417 432348.34375 208.150024 24657.808594 208.826309 13739.28418 221.173187 274847.9375 223.188919 37891.496094 225.156967 172477.796875 226.083405 89907.640625 231.157166 54525.074219 249.168152 436602.4375 250.151749 310964.71875 267.178528 8265393.5 267.238312 58293.269531 268.07663 13073.921875 272.216095 11869.693359 END IONS BEGIN IONS TITLE=CCMSLIB00016343514 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H17NO3/c1-2-3-4-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13) INCHIAUX=HODDGFPPSKLHIC-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343514 SCANS=487 50.57687 27023.199219 57.068409 38100.0 57.07085 168105.421875 61.998421 28078.171875 68.050133 356269.09375 74.091431 29493.041016 77.157677 40292.148438 86.060532 953701.8125 92.549637 104086.742188 92.554871 48621.953125 100.076019 625191.6875 105.205833 38231.726562 114.055061 302605.40625 114.060966 31263.925781 118.428177 35585.761719 124.112053 1339661.5 128.070648 85901.632812 132.065414 710710.8125 142.092834 94036.226562 142.099426 266232.8125 142.104248 198222.3125 142.122513 34840476.0 142.141098 184408.484375 142.145782 256461.375 142.158997 370916.0 142.169113 63055.664062 170.117554 416462.5 188.073181 79912.929688 188.082306 155426.5 188.092911 443881.40625 188.100143 453715.03125 188.127899 64767440.0 188.156601 191155.5625 188.163605 561614.9375 188.17334 89404.46875 188.194275 49290.566406 188.201782 47123.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016343515 PEPMASS=210.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H17NO3/c1-2-3-4-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13) INCHIAUX=HODDGFPPSKLHIC-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343515 SCANS=488 57.191101 7848.54248 74.097183 131369.984375 80.194458 8421.347656 84.357353 8898.770508 86.09684 76329.015625 91.054688 75929.75 92.548462 24147.060547 92.554497 20532.835938 96.117577 12150.200195 103.238403 10182.255859 119.049042 92253.890625 123.557648 10466.919922 128.143066 18076.958984 137.059555 2827529.5 142.122864 12066.009766 146.093155 11452.224609 154.053192 12261.870117 164.104477 76350.554688 169.152222 14957.975586 182.067429 10084.233398 193.112106 34736.273438 210.109818 5228778.5 210.148483 1269908.75 210.163437 27772.423828 210.169098 17663.339844 210.192001 50410.003906 228.121902 11549.382812 229.601028 10531.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016343516 PEPMASS=254.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C13H19NO4/c1-2-3-6-14-10(13(17)18)7-9-4-5-11(15)12(16)8-9/h4-5,8,10,14-16H,2-3,6-7H2,1H3,(H,17,18) INCHIAUX=ZLSFWFJLSAYSQA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343516 SCANS=489 52.03236 24124.054688 57.070641 40656.261719 57.402081 4953.269043 59.06118 12354.111328 60.045029 7541.981445 60.083549 5108.425293 63.533451 21082.984375 65.039543 9986.661133 69.070534 6744.212402 71.351852 5615.155762 72.081306 10082.955078 74.097099 672074.9375 74.100502 11655.079102 74.101387 15431.727539 84.081497 14343.849609 86.096947 22400.708984 88.039833 123797.632812 91.05471 24830.238281 91.959381 5415.57666 92.549744 9516.708984 92.555092 5699.152832 93.033867 10452.175781 105.070892 6787.974121 107.049347 108553.5625 111.044273 192220.21875 119.049362 40116.0 122.691849 6481.178223 123.043442 32309.814453 125.059883 44543.644531 126.02169 10804.270508 130.086227 691640.125 130.10025 9593.821289 134.060181 21413.585938 135.043915 1366077.75 137.049042 13671.331055 137.059601 244042.484375 138.021683 15570.907227 138.367554 7773.767578 139.017197 15765.243164 139.021606 12113.849609 139.038773 2892661.0 139.060944 20189.804688 149.05983 18533.722656 151.062927 21487.375 152.070419 581754.25 153.053894 13596.072266 163.038696 789427.8125 166.086044 200125.03125 166.100128 7375.154785 181.016068 11367.291016 181.04924 1810940.25 198.076141 21324.808594 198.578629 6788.020996 208.09201 65194.289062 208.101257 55247.070312 208.132904 9636770.0 208.165619 50905.265625 208.174103 61127.328125 208.185196 19752.8125 213.063736 7026.255859 213.310928 6634.976562 236.128616 93463.90625 254.067963 16416.078125 254.082855 65366.742188 254.093994 48582.929688 254.138245 8727058.0 254.182571 46315.027344 254.193207 59421.984375 254.20961 20804.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016343517 PEPMASS=276.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C13H19NO4/c1-2-3-6-14-10(13(17)18)7-9-4-5-11(15)12(16)8-9/h4-5,8,10,14-16H,2-3,6-7H2,1H3,(H,17,18) INCHIAUX=ZLSFWFJLSAYSQA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343517 SCANS=490 50.614189 2706.546143 56.89381 2647.033936 57.360321 3007.76416 69.029213 3867.851562 71.982643 20918.824219 72.546043 3024.618896 72.985878 6047.989746 73.933922 3060.424072 74.06041 4089.124756 81.942413 3251.277832 83.352943 3312.665039 86.015289 7932.90625 92.554703 6567.670898 101.024269 4171.032227 102.055054 9822.964844 112.112396 40122.378906 130.085754 5546.992188 130.122238 15153.188477 137.059982 3627.311768 138.062759 4662.562988 145.024506 3879.884766 152.067841 12070.338867 158.11731 94767.570312 171.810501 4347.058594 175.036621 4274.58252 176.128021 29653.371094 180.263641 3893.51709 203.030579 7811.238281 208.133026 3649.883057 230.11496 3958.525146 230.137985 3997.618652 258.110077 9267.788086 258.171722 4525.200684 266.229889 3719.040283 269.094391 3553.577637 276.119965 1557876.0 276.200867 6042.92334 276.267639 8107.958008 277.150757 3386.646729 END IONS BEGIN IONS TITLE=CCMSLIB00016343518 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-5-6-11-9(10(12)13)7-8(2)3/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=AMMAMVGBQDTCLC-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343518 SCANS=491 55.64563 69861.96875 56.050499 163293.90625 57.070709 562128.625 63.234829 84347.5 83.642723 108747.28125 86.091652 206189.546875 86.096962 6403139.5 86.102409 146321.0625 92.551079 129036.429688 96.778931 93213.0 100.112427 1781207.125 114.09082 131511.796875 128.14299 105914.226562 132.101959 677770.25 142.116013 160087.46875 142.135757 1141508.25 142.140427 866512.8125 142.158951 176948064.0 142.176758 1051621.125 142.182114 1182420.25 142.188797 514134.71875 142.208405 200277.59375 170.153214 385735.21875 188.128693 443019.375 188.164291 71809968.0 188.200241 1490462.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343519 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-5-6-11-9(10(12)13)7-8(2)3/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=AMMAMVGBQDTCLC-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343519 SCANS=492 56.050549 97063.804688 57.07082 473923.25 57.417019 102488.726562 62.03537 127262.703125 63.761028 117679.34375 86.091621 166031.75 86.096931 5655603.5 92.549812 181740.03125 100.112442 1837090.75 104.006332 138071.390625 132.101624 486800.34375 142.069809 151838.625 142.128922 464672.8125 142.136002 1158681.75 142.15892 170609840.0 142.177078 653227.75 142.182358 1221179.625 150.816711 128468.320312 188.129745 376357.25 188.164261 66479660.0 191.435211 137675.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343520 PEPMASS=196.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H17NO3S/c1-3-4-5-8(2)6-7-12(9,10)11/h3-7H2,1-2H3,(H,9,10,11) INCHIAUX=PJNNVGHBFYMPHM-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343520 SCANS=493 51.47971 409795.78125 57.070709 3300341.5 57.293491 298028.25 58.065929 4841117.0 64.77002 332817.25 71.055634 353764.90625 72.08139 569499.9375 77.201912 430689.125 77.546013 417495.1875 81.613281 359665.125 87.104912 476601.0 92.551117 657573.375 96.995651 987677.875 100.112419 34183696.0 114.127937 7818611.0 122.027153 3463926.25 138.022049 905484.8125 140.037384 117333640.0 196.030762 638474.25 196.051575 1714937.875 196.062286 3367091.5 196.070679 2753605.75 196.099945 564347968.0 196.129669 3595127.25 196.137299 4197925.5 196.158218 671210.3125 196.18071 1584603.125 196.549179 459169.65625 214.110367 543897.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343521 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C10H19NO4/c1-4-5-6-11-9(10(13)14)7(2)15-8(3)12/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7-,9+/m1/s1 INCHIAUX=GZPRPRVCBOTFCT-APPZFPTMSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343521 SCANS=494 51.629719 91380.1875 56.047581 145587.421875 56.05032 3883296.25 57.07069 2264709.5 58.065811 181759.609375 70.065773 1264296.25 70.499809 112771.648438 72.081383 221697.890625 74.060837 192066.890625 83.484528 106243.9375 84.044861 202476.4375 84.081398 1052455.25 85.028877 257005.03125 88.076248 374569.21875 92.54969 202171.734375 93.545181 101012.25 95.289619 124153.3125 97.993149 136655.921875 98.060066 354771.46875 102.055267 6599978.0 102.091553 433709.75 112.112289 17054226.0 114.127876 1350706.875 116.07074 4732261.0 120.065681 135478.4375 130.122604 5861427.0 140.106796 16645424.0 145.049423 2504515.75 158.117386 118356336.0 158.144745 870699.8125 159.710068 122201.53125 172.117477 176744.359375 172.132889 6116647.0 176.127853 12375764.0 200.127823 1301022.0 205.867493 125422.460938 218.138351 24632388.0 223.055573 113099.328125 229.580536 117299.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016343522 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C10H19NO4/c1-4-5-6-11-9(10(13)14)7(2)15-8(3)12/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7-,9+/m1/s1 INCHIAUX=GZPRPRVCBOTFCT-APPZFPTMSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343522 SCANS=495 50.453911 28825.515625 51.35466 32298.154297 51.404541 27673.958984 55.055111 44316.585938 55.124939 30989.513672 56.050339 1948855.125 56.052582 26040.009766 56.05323 47615.296875 57.034309 54825.863281 57.067951 67872.273438 57.070709 938616.75 58.01461 31050.277344 58.065868 103267.117188 62.592251 36415.714844 64.523399 36227.566406 70.065819 476114.71875 70.310738 36903.933594 71.766968 32231.863281 74.060593 124565.84375 78.653839 36650.417969 84.044899 113448.6875 84.081352 439987.71875 85.028938 118976.90625 86.09697 3975012.0 86.102539 64053.792969 87.044601 76890.03125 87.094856 58276.320312 87.100281 1990053.125 88.047729 51202.535156 88.076141 203844.109375 89.049103 43454.371094 92.552162 245481.015625 98.060448 141096.75 98.096451 39796.234375 99.253777 42212.21875 102.055313 2619627.0 102.062233 68512.257812 102.065361 56368.160156 102.091873 185912.890625 104.103699 40238.628906 105.070229 93174.46875 112.112312 7500007.5 114.127983 476248.28125 116.058647 48569.082031 116.070763 2059310.875 118.065071 76416.171875 118.072861 50054.003906 119.068657 129454.796875 120.06546 55364.882812 130.085892 75179.953125 130.11496 43996.058594 130.122604 2623346.25 132.080673 705311.6875 132.101578 45948.066406 133.084183 1360179.875 140.106842 6958654.5 144.080643 8347233.5 145.049896 1159841.5 145.084137 18458858.0 156.102448 41555.109375 158.067062 67590.21875 158.090378 296055.59375 158.117416 51351792.0 158.144836 341029.375 172.117538 77686.539062 172.13295 2838195.5 172.148331 83800.382812 176.127899 5318699.0 200.128159 539132.1875 218.138489 9612831.0 218.172867 2033421.125 218.201019 995032.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343523 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-2-3-7-13-9(12(17)18)6-8-19-11(16)5-4-10(14)15/h9,13H,2-8H2,1H3,(H,14,15)(H,17,18)/t9-/m0/s1 INCHIAUX=GUJIQRZKKQSHPI-VIFPVBQESA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343523 SCANS=496 51.884392 3060.100586 52.90942 3286.008057 54.6077 2793.540527 55.018909 3943.052979 56.04818 3195.189209 56.050449 17538.019531 57.068378 3993.251709 57.070831 16434.537109 61.045071 3509.389648 65.793457 3067.711914 69.034607 4666.632324 70.065857 67646.640625 72.688637 3808.454346 73.029213 10755.273438 74.024483 13347.511719 74.060654 51433.664062 83.361847 4135.630371 84.0448 12751.46875 86.09697 13453.108398 88.039871 31924.837891 92.552963 17522.652344 99.931557 3551.225098 100.112549 4198.448242 101.018539 3045.90332 101.023651 104237.984375 102.048241 5761.51709 102.055237 227792.0625 102.062172 5265.231445 103.039307 11941.12207 112.076241 6681.939453 112.112289 1022352.875 114.454323 4099.242188 120.065086 6937.118164 130.086121 120325.945312 130.122589 482381.4375 140.10675 11983.460938 158.117371 2511054.5 176.127838 748975.375 178.048676 6390.40332 203.055511 26913.869141 230.137985 24782.482422 258.132843 10967.236328 258.170502 6269.137695 276.081329 14050.769531 276.143707 2183302.0 276.241058 5516.227051 276.265564 4930.692871 288.056122 4319.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016343524 PEPMASS=178.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1ccccc1 INCHI=InChI=1S/C12H19N/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3 INCHIAUX=WDMJWWMDMSQIGM-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343524 SCANS=497 57.07074 221860.703125 63.548809 142278.1875 77.039284 398016.25 79.054993 546070.625 85.862846 180925.796875 86.096916 3864399.75 92.553612 343792.65625 95.049606 304010.0 103.054268 700437.625 105.055473 982238.125 105.058449 824091.625 105.07016 143596304.0 105.081863 705248.8125 105.084923 1022351.0625 138.674606 169084.203125 157.427048 167056.5625 157.444229 157611.359375 178.126373 901213.1875 178.158752 136462688.0 178.18396 631345.9375 178.191437 885698.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343525 PEPMASS=178.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1ccccc1 INCHI=InChI=1S/C12H19N/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h4-8,13H,2-3,9-11H2,1H3 INCHIAUX=WDMJWWMDMSQIGM-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343525 SCANS=498 50.1563 171710.34375 62.956108 185832.125 66.358711 236194.53125 68.540222 216380.703125 77.039383 464724.9375 79.054871 762384.0625 86.096916 3959196.0 92.552856 434885.625 95.049751 560333.0 103.054672 985713.6875 105.055649 983164.25 105.070213 147030944.0 105.081596 463609.125 105.084923 1014922.25 122.096313 330053.6875 146.096924 437031.625 178.126404 917473.1875 178.158844 139746720.0 178.184143 591660.25 178.190353 657891.9375 185.512024 253186.015625 187.621704 225545.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343526 PEPMASS=233.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H20N2O/c1-2-3-7-15-8-6-11-10-16-14-5-4-12(17)9-13(11)14/h4-5,9-10,15-17H,2-3,6-8H2,1H3 INCHIAUX=QBPPYRBEYKCESS-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343526 SCANS=499 56.92104 64167.984375 57.07061 157316.921875 57.600651 65600.851562 80.181664 68245.851562 81.830704 87730.375 86.096962 14535067.0 92.549988 506016.0 115.054527 265486.5 117.056824 173678.421875 130.064896 162200.796875 132.080704 740547.8125 133.064758 199772.703125 134.05983 1154785.25 142.065262 118947.257812 148.063034 119218.570312 148.075485 11668754.0 149.612076 78609.1875 151.121613 77955.601562 159.068573 94335.476562 160.047714 704978.875 160.054001 620393.375 160.07547 119807376.0 160.103195 774498.625 160.134338 136509.421875 219.320221 97328.335938 233.164429 10666231.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343527 PEPMASS=182.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCS(=O)(=O)O INCHI=InChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10) INCHIAUX=IPRSYPLQDZLFFB-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343527 SCANS=500 50.227039 3067.755859 52.44759 3379.539062 57.07048 12657.291992 58.065788 7149.594727 64.701073 4018.640381 74.089073 3392.829102 86.097061 22096.046875 92.54866 4931.980957 92.55336 5157.330078 95.060638 8893.887695 100.106201 6653.399414 100.112419 96262.1875 108.011589 40364.46875 109.026291 5727.621582 126.021942 248212.328125 126.029266 2971.179932 126.895561 4484.23291 140.037292 27288.099609 164.105515 4441.019531 182.084335 802276.25 182.165009 203250.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016343528 PEPMASS=204.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCS(=O)(=O)O INCHI=InChI=1S/C6H15NO3S/c1-2-3-4-7-5-6-11(8,9)10/h7H,2-6H2,1H3,(H,8,9,10) INCHIAUX=IPRSYPLQDZLFFB-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343528 SCANS=501 51.016281 14251.363281 80.089233 14533.743164 92.550484 30434.298828 100.112358 152018.765625 130.977325 88374.65625 158.27182 14688.643555 169.961334 16078.243164 186.149033 29563.402344 202.051147 16279.143555 204.026642 49913.007812 204.066254 6863742.5 204.098663 82076.195312 204.15889 69885.21875 222.076492 43804.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016343529 PEPMASS=217.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14/h4-7,11,15-16H,2-3,8-10H2,1H3 INCHIAUX=SYJRXRVYSQCOCF-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343529 SCANS=502 56.38076 122735.40625 57.070721 432109.96875 65.040131 137117.3125 74.097061 330376.84375 77.039551 166171.03125 79.797256 152478.796875 86.060638 338989.59375 86.086197 464867.8125 86.096962 60350320.0 87.044632 2039941.0 88.047951 896261.875 92.552437 416652.84375 95.578918 143388.59375 99.472878 176098.375 100.112503 267389.8125 115.053963 359693.6875 117.057281 193050.375 117.070038 786128.4375 118.065224 2193738.75 118.976051 176572.328125 130.159134 1259603.625 131.162567 1885499.25 132.080704 20040064.0 132.091019 349564.09375 142.122726 280450.40625 143.073105 610705.8125 143.126083 471971.0625 144.043625 322475.6875 144.050385 755332.3125 144.0569 2050545.5 144.062576 1430739.875 144.072083 5164152.5 144.080627 259038448.0 144.099579 1265871.375 144.104263 1609381.25 144.124527 214677.484375 144.130157 215256.265625 217.138519 323209.25 217.169662 19507894.0 217.198837 29451426.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343530 PEPMASS=217.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2/c1-2-3-9-15-10-8-12-11-16-14-7-5-4-6-13(12)14/h4-7,11,15-16H,2-3,8-10H2,1H3 INCHIAUX=SYJRXRVYSQCOCF-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343530 SCANS=503 55.505112 71129.640625 57.070759 72958.3125 65.801582 63357.789062 68.265083 69587.78125 73.109932 69734.296875 86.0606 92975.867188 86.096977 21754276.0 86.100891 450451.84375 87.044617 213376.109375 92.551933 298299.71875 100.112373 132174.921875 117.056847 78489.914062 117.07016 194026.53125 118.065277 662630.0 122.035873 77065.507812 130.158936 132132.984375 131.162552 214672.65625 132.080719 7589297.5 132.08844 159685.96875 143.073196 177773.921875 144.0569 655612.8125 144.061768 369878.09375 144.080658 92496560.0 144.099228 749602.75 144.104019 707414.75 144.110718 220969.921875 144.117264 146345.359375 144.125061 109552.15625 217.169296 8553104.0 217.198502 4681457.0 217.215836 71704.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016343531 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C12H19NO/c1-2-3-9-13-10-8-11-4-6-12(14)7-5-11/h4-7,13-14H,2-3,8-10H2,1H3 INCHIAUX=MJCXWEHVKAOTDA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343531 SCANS=504 51.02417 3265.382324 57.07058 3677.012207 65.03952 3564.016602 67.267227 3534.415283 74.092918 3851.893311 74.097099 91654.960938 76.531349 2919.583252 77.039383 7437.486816 82.641571 4128.182129 91.054573 26641.302734 92.033447 13753.443359 92.54834 6201.659668 92.55394 5483.804688 93.064987 5361.161621 93.070442 68214.96875 95.003242 4055.043945 95.049461 8206.969727 96.366127 3265.910889 103.054443 33988.820312 105.06974 8843.879883 105.34005 3180.843506 109.07634 11327.930664 112.112556 20860.068359 121.027023 3419.444092 121.046417 32103.224609 121.064903 4932394.5 121.07917 28026.861328 121.082916 31057.314453 121.098167 6744.325195 121.112587 3072.98999 135.043884 18959.085938 146.099747 19939.707031 148.077972 5087.371094 148.083023 4489.228027 148.095383 226789.359375 148.111542 21625.359375 150.893967 3590.583984 166.410263 3232.92334 176.143188 14210.62207 177.090073 7618.938965 194.074799 4738.23877 194.100693 128413.390625 194.116043 28066.335938 194.153687 1327036.125 194.190063 8294.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016343532 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C12H19NO/c1-2-3-9-13-10-8-11-4-6-12(14)7-5-11/h4-7,13-14H,2-3,8-10H2,1H3 INCHIAUX=MJCXWEHVKAOTDA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch2_P2_C11.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343532 SCANS=505 51.34404 56373.460938 53.824001 57181.445312 55.018742 62926.398438 60.679821 64983.601562 60.683392 66850.039062 62.60815 71318.695312 74.09713 2505770.5 77.03952 240252.328125 86.097054 119124.984375 91.054573 685422.5625 92.552094 446585.03125 93.06588 44990.894531 93.070343 2172819.0 95.049698 352591.15625 103.054466 1105310.75 105.070343 258636.015625 121.03614 198460.890625 121.046707 885205.875 121.050781 872636.875 121.064919 153215920.0 121.083366 978672.125 121.09922 145715.296875 148.032471 85235.867188 148.095184 85813.296875 176.143265 243829.90625 194.105957 148509.28125 194.117828 226415.90625 194.125015 236521.296875 194.153793 42046416.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343533 PEPMASS=324.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C14H21N5O4/c1-2-3-4-15-14-17-12-11(13(22)18-14)16-7-19(12)10-5-8(21)9(6-20)23-10/h7-10,20-21H,2-6H2,1H3,(H2,15,17,18,22)/t8-,9+,10+/m0/s1 INCHIAUX=KJHYZESUDUEXOY-IVZWLZJFSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343533 SCANS=506 53.672291 2810.087891 55.018559 11508.384766 57.03437 28901.134766 57.07069 9126.185547 63.25798 3244.728027 69.034119 10824.957031 71.01339 5531.658691 73.029083 18935.583984 81.040009 9844.206055 85.028748 40060.972656 87.044403 9951.731445 92.549454 4076.346436 97.028717 18861.605469 103.039253 13533.060547 108.044037 6208.595215 114.624474 3996.116943 115.039131 48615.664062 119.035797 16240.036133 120.042908 6383.046875 133.049316 55388.515625 135.053986 8439.302734 136.061569 391993.03125 149.07016 16891.443359 166.123291 6722.300293 192.047729 8003.192383 192.055481 14628.46582 192.066742 23621.085938 192.077209 40574.9375 192.087494 130735.171875 192.094955 84040.828125 192.124039 18655480.0 192.152893 134841.640625 192.160217 139221.5 192.171295 51739.242188 192.181442 19179.837891 192.190857 11958.919922 192.211685 7450.297363 234.134338 35470.734375 248.192612 8070.869141 248.236084 30933.234375 258.133789 7450.53418 264.147186 9649.520508 264.197113 5628.771973 276.230774 12278.813477 291.254456 21169.478516 306.154663 10246.275391 324.085266 25226.691406 324.165863 3939678.75 324.228729 32375.568359 324.246216 49302.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016343534 PEPMASS=324.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C14H21N5O4/c1-2-3-4-15-14-17-12-11(13(22)18-14)16-7-19(12)10-5-8(21)9(6-20)23-10/h7-10,20-21H,2-6H2,1H3,(H2,15,17,18,22)/t8-,9+,10+/m0/s1 INCHIAUX=KJHYZESUDUEXOY-IVZWLZJFSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343534 SCANS=507 52.028809 491875.6875 57.071049 108479.90625 65.337852 91699.054688 71.049767 220777.421875 73.028969 461643.59375 77.712769 99963.71875 78.356003 94360.882812 81.033852 197068.65625 85.822456 96479.570312 89.40609 96348.382812 92.552063 111299.140625 99.044456 1500703.75 110.035339 357750.53125 117.054764 4788197.5 117.060997 53852.925781 124.821503 90253.085938 128.045242 269901.65625 135.029633 504457.375 151.049393 136659.640625 152.056458 8965359.0 153.040497 1074711.75 165.064133 165531.921875 191.092514 650723.25 208.042587 238527.796875 208.066086 480301.4375 208.077881 1385702.75 208.087067 1085071.875 208.118973 211103072.0 208.151627 1264566.25 208.159927 1446297.625 208.172104 483097.59375 208.183899 324831.65625 208.207489 204593.140625 209.103088 3712029.5 228.111298 142683.984375 324.165802 364374.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016343535 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C11H15NO3/c1-2-3-7-12-10-8(11(14)15)5-4-6-9(10)13/h4-6,12-13H,2-3,7H2,1H3,(H,14,15) INCHIAUX=HTPPCIDGIGJBRA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343535 SCANS=508 50.996941 69225.375 51.742329 65315.8125 52.481461 86783.507812 54.449211 74411.734375 56.6581 76414.6875 57.070862 474197.9375 68.303291 74823.375 81.571671 78616.820312 92.549263 159561.609375 92.554771 193082.890625 106.990807 80918.234375 110.060181 267316.34375 110.123512 82142.53125 120.044601 177867.78125 122.051727 158667.375 122.060181 2713268.75 122.069183 163560.5 124.086998 303171.9375 124.540291 70899.773438 125.09037 267528.5 128.624054 76916.257812 129.069839 176769.953125 131.048737 81035.828125 133.052185 289761.5 134.059982 4025009.5 136.039246 11537631.0 136.075699 105126.882812 137.04567 375145.8125 137.059509 198938.703125 138.054749 234869.734375 138.847168 89170.59375 145.064499 92687.367188 146.06041 215797.90625 146.096588 501633.34375 147.08046 414942.8125 148.075226 113994.9375 150.054749 1116006.75 153.041916 161517.625 154.04982 1174396.5 157.06427 319499.5625 159.067917 338480.375 162.090897 651130.4375 163.062714 265980.3125 164.106674 673112.4375 174.091217 41433984.0 174.121872 226482.046875 175.052063 99795.820312 175.075195 848338.8125 192.06517 576911.0625 192.072723 288026.90625 192.101715 85809352.0 192.137787 651641.3125 192.147995 188683.203125 192.158783 130402.5625 193.108231 224101.734375 210.070084 256232.578125 210.112244 32742612.0 210.177322 677311.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343536 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C11H15NO3/c1-2-3-7-12-10-8(11(14)15)5-4-6-9(10)13/h4-6,12-13H,2-3,7H2,1H3,(H,14,15) INCHIAUX=HTPPCIDGIGJBRA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343536 SCANS=509 57.070751 1446533.375 59.050011 267256.40625 66.196877 237078.4375 74.097023 272781.28125 74.682549 229778.234375 75.340523 318353.28125 83.049896 298051.40625 87.617218 231131.84375 92.550423 1669298.625 99.895462 229220.625 109.052673 337903.0625 110.060333 622781.5 120.044243 506166.03125 122.060143 9254122.0 129.069641 365382.0 133.052612 693134.0625 134.059937 12502025.0 136.028366 622943.25 136.039169 33718592.0 137.059448 3709448.75 138.05452 811004.5 145.064926 870660.5625 146.059662 822783.875 146.096237 1270386.875 147.080643 1196651.75 148.075089 387292.59375 149.08284 285255.84375 150.054993 3794417.5 153.042007 622374.4375 154.049759 3014003.25 157.063919 1319096.375 159.067978 1569183.25 162.054733 644323.5625 162.090759 2512872.75 163.062592 702719.3125 164.106827 3152123.5 174.059647 905190.625 174.091156 133185032.0 174.131226 455147.5 175.074753 3480046.25 192.065552 1782880.5 192.073044 1491800.75 192.101624 251370320.0 192.130783 1158830.625 192.138123 1593800.125 210.112152 87896568.0 210.145676 1178558.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343537 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNNC(C)=O INCHI=InChI=1S/C6H14N2O/c1-3-4-5-7-8-6(2)9/h7H,3-5H2,1-2H3,(H,8,9) INCHIAUX=FOVAWJIBWKCZFN-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343537 SCANS=510 51.630131 1299.714844 53.187511 1213.681885 57.07061 7451.193359 58.065929 15484.830078 59.06139 1541.583374 60.045471 1786.033447 60.0816 9315.553711 62.673828 1260.658813 72.045029 28770.640625 72.048607 2453.943115 72.081543 1912.06958 74.097054 1417.806274 75.056091 4251.824219 76.134132 1321.661377 85.076477 4340.208984 86.060532 12191.999023 86.096947 313258.46875 89.071442 46670.660156 90.09185 5447.302246 92.548714 1736.047852 92.553963 1822.294067 101.556976 1466.834106 103.123337 5099.163574 114.055153 4704.172852 114.09153 3691.068848 114.127876 56880.109375 131.072235 2009.289307 131.081512 24402.451172 131.110153 2101.57666 131.117798 98674.734375 131.154053 15767.304688 131.162552 25491.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016343538 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNNC(C)=O INCHI=InChI=1S/C6H14N2O/c1-3-4-5-7-8-6(2)9/h7H,3-5H2,1-2H3,(H,8,9) INCHIAUX=FOVAWJIBWKCZFN-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343538 SCANS=511 56.510201 2117.419922 57.045521 4574.478516 57.070728 68994.453125 57.073639 2721.665283 58.908859 1655.926147 59.70739 1661.86145 69.58947 1663.888916 75.055962 501510.6875 75.064781 3388.294434 80.981712 1589.940796 86.442757 1948.95813 92.550743 4571.524902 113.107826 3180.375488 115.62851 1827.688232 131.085968 2729.547119 131.117813 298714.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343539 PEPMASS=192.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C9H13N5/c1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14) INCHIAUX=CRYKTDPNUYNOTI-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343539 SCANS=512 57.07069 231579.671875 68.68734 39719.738281 92.551773 176335.078125 106.858467 35269.097656 109.051277 42891.304688 109.635193 37393.394531 117.915627 42388.160156 119.035454 147764.203125 122.059914 68705.3125 136.061615 12467289.0 136.082642 53819.296875 137.045242 145751.421875 144.109161 42160.0625 149.069565 58308.902344 165.130325 73110.65625 190.852768 58579.761719 192.046509 67987.554688 192.066345 131632.921875 192.07695 198450.96875 192.087906 629819.0 192.094864 502479.0625 192.124084 92253520.0 192.152893 543056.0625 192.160751 703327.3125 192.171051 230709.375 192.192139 116562.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016343540 PEPMASS=192.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C9H13N5/c1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h5-6H,2-4H2,1H3,(H2,10,11,12,13,14) INCHIAUX=CRYKTDPNUYNOTI-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343540 SCANS=513 56.78204 65317.757812 57.070679 422333.40625 59.3484 82341.734375 72.286453 70267.3125 92.552231 257640.546875 99.319641 79703.015625 106.382339 83603.609375 109.051003 96685.132812 119.035027 400156.0 120.04351 181029.109375 122.059868 127592.1875 135.05397 187068.34375 136.061615 24832584.0 136.082642 137307.609375 137.045273 256588.78125 149.069702 175657.9375 190.846832 166248.078125 192.045471 291921.90625 192.076889 526346.0 192.087646 1681231.625 192.094696 958352.625 192.124054 221406448.0 192.152756 1632343.875 192.160431 1632241.75 192.171051 593574.0625 192.180588 343137.78125 192.191345 228779.328125 192.210236 121270.578125 193.414215 184169.03125 203.969345 99798.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016343541 PEPMASS=324.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H21N5O4/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17)/t8-,10-,11-,14-/m1/s1 INCHIAUX=YJRFEVRDDAASMO-IDTAVKCVSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343541 SCANS=514 53.672291 2810.087891 55.018559 11508.384766 57.03437 28901.134766 57.07069 9126.185547 63.25798 3244.728027 69.034119 10824.957031 71.01339 5531.658691 73.029083 18935.583984 81.040009 9844.206055 85.028748 40060.972656 87.044403 9951.731445 92.549454 4076.346436 97.028717 18861.605469 103.039253 13533.060547 108.044037 6208.595215 114.624474 3996.116943 115.039131 48615.664062 119.035797 16240.036133 120.042908 6383.046875 133.049316 55388.515625 135.053986 8439.302734 136.061569 391993.03125 149.07016 16891.443359 166.123291 6722.300293 192.047729 8003.192383 192.055481 14628.46582 192.066742 23621.085938 192.077209 40574.9375 192.087494 130735.171875 192.094955 84040.828125 192.124039 18655480.0 192.152893 134841.640625 192.160217 139221.5 192.171295 51739.242188 192.181442 19179.837891 192.190857 11958.919922 192.211685 7450.297363 234.134338 35470.734375 248.192612 8070.869141 248.236084 30933.234375 258.133789 7450.53418 264.147186 9649.520508 264.197113 5628.771973 276.230774 12278.813477 291.254456 21169.478516 306.154663 10246.275391 324.085266 25226.691406 324.165863 3939678.75 324.228729 32375.568359 324.246216 49302.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016343542 PEPMASS=324.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H21N5O4/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17)/t8-,10-,11-,14-/m1/s1 INCHIAUX=YJRFEVRDDAASMO-IDTAVKCVSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343542 SCANS=515 52.028809 491875.6875 57.071049 108479.90625 65.337852 91699.054688 71.049767 220777.421875 73.028969 461643.59375 77.712769 99963.71875 78.356003 94360.882812 81.033852 197068.65625 85.822456 96479.570312 89.40609 96348.382812 92.552063 111299.140625 99.044456 1500703.75 110.035339 357750.53125 117.054764 4788197.5 117.060997 53852.925781 124.821503 90253.085938 128.045242 269901.65625 135.029633 504457.375 151.049393 136659.640625 152.056458 8965359.0 153.040497 1074711.75 165.064133 165531.921875 191.092514 650723.25 208.042587 238527.796875 208.066086 480301.4375 208.077881 1385702.75 208.087067 1085071.875 208.118973 211103072.0 208.151627 1264566.25 208.159927 1446297.625 208.172104 483097.59375 208.183899 324831.65625 208.207489 204593.140625 209.103088 3712029.5 228.111298 142683.984375 324.165802 364374.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016343543 PEPMASS=166.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccc(O)cc1 INCHI=InChI=1S/C10H15NO/c1-2-3-8-11-9-4-6-10(12)7-5-9/h4-7,11-12H,2-3,8H2,1H3 INCHIAUX=VAMBUGIXOVLJEA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343543 SCANS=516 53.620869 4058.737305 57.070721 132550.015625 58.49651 4203.45459 62.38652 4128.197754 65.039299 5838.010254 72.081528 13862.665039 78.792999 4072.923584 82.065887 9304.314453 92.04995 48139.054688 92.549141 6798.715332 93.033867 13164.380859 99.859749 4416.276367 106.06543 22505.152344 107.049568 4151.529297 109.052467 209388.9375 110.044502 20456.714844 110.06031 2890020.5 110.072411 15836.174805 110.076103 17634.980469 111.044327 54280.019531 119.004471 4870.541992 122.059921 46914.324219 123.063072 75535.3125 124.075867 9041.735352 138.127838 4621.362305 148.039261 14531.348633 148.111725 54128.738281 148.492126 4610.04834 164.106705 52186.007812 166.052063 5213.460449 166.076843 5779.021484 166.093399 31484.609375 166.098877 19219.164062 166.122467 4084002.25 166.145599 25341.605469 166.151627 30454.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016343544 PEPMASS=166.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccc(O)cc1 INCHI=InChI=1S/C10H15NO/c1-2-3-8-11-9-4-6-10(12)7-5-9/h4-7,11-12H,2-3,8H2,1H3 INCHIAUX=VAMBUGIXOVLJEA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:5119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343544 SCANS=517 54.799351 1314.400269 57.070679 11752.954102 63.132271 1464.310181 91.054703 4655.868652 92.549843 2460.693604 105.069679 2505.762207 109.052437 20788.855469 110.060333 249801.984375 111.043953 2634.995117 120.080742 3257.672852 121.064949 25702.203125 122.059769 2086.271729 123.067642 8742.459961 124.075768 5898.76416 124.086998 14192.258789 125.124634 2229.975586 133.088882 8504.725586 137.07251 1867.435913 137.083359 36189.703125 148.111908 199133.328125 151.099197 4523.07666 166.072769 3530.746094 166.086136 6165.632812 166.099014 4931.857422 166.122452 338381.28125 178.626602 1647.161377 END IONS BEGIN IONS TITLE=CCMSLIB00016343545 PEPMASS=422.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Butyraldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C20H27N3O5S/c1-4-5-10-21-13(11-6-8-12(24)9-7-11)16(25)22-14-17(26)23-15(19(27)28)20(2,3)29-18(14)23/h6-9,13-15,18,21,24H,4-5,10H2,1-3H3,(H,22,25)(H,27,28)/t13?,14-,15+,18-/m1/s1 INCHIAUX=OYLCVPHUANIHLG-KRWWSPQJSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343545 SCANS=518 51.27121 90617.125 57.070721 1101853.0 58.995789 80537.9375 70.065857 2211418.0 71.04995 86280.054688 72.081093 97042.226562 74.097107 26994516.0 86.006447 389243.90625 91.101547 91531.414062 92.551292 493657.96875 96.044739 664659.5625 99.044037 145302.828125 106.065727 140033.09375 107.049347 304842.03125 110.060364 232859.34375 113.984711 273786.25 114.001007 42672056.0 114.037117 836364.1875 114.055077 469034.96875 116.070808 362760.53125 122.060204 608687.8125 128.070724 397690.6875 134.037842 237283.75 134.059906 7398621.0 135.044693 147476.546875 137.005417 1601399.0 137.070694 851456.75 139.020889 509113.75 139.086151 250041.28125 142.03212 130075.453125 142.049866 303082.40625 146.060318 207779.3125 148.075821 205468.296875 153.036636 109479.007812 154.592178 120105.460938 160.028488 123046.507812 160.031586 70908.15625 160.042419 5236406.5 160.055893 178625.59375 162.054611 1620726.0 163.021194 453486.0625 165.03653 240202.203125 165.065689 3655326.25 166.031586 114000.703125 167.081146 611186.5625 174.054871 243906.515625 174.091934 105173.90625 178.031754 984960.75 178.122391 8798714.0 180.047394 4440482.0 181.04248 135647.515625 183.059372 135988.703125 183.076492 468515.96875 185.091385 243619.84375 187.05423 142718.078125 190.033157 105211.390625 190.049606 2711789.75 191.014816 133067.515625 193.060669 2181161.25 194.027283 358331.59375 206.026474 969415.3125 207.033691 124512.109375 208.027084 149183.90625 208.042374 13099606.0 209.037964 227490.28125 211.053253 411340.46875 211.070923 5361898.0 211.100891 133584.53125 215.048386 508640.28125 216.10173 660517.125 222.045898 253808.5625 227.049072 227893.078125 228.031723 105771.476562 234.021423 2845942.5 237.032974 120365.203125 249.104584 152494.765625 252.032318 159633.484375 255.042297 487843.8125 260.072723 117404.039062 274.33255 99325.164062 275.084595 1064607.625 277.099823 718378.375 293.096313 156017.859375 303.078247 732769.5 305.095001 1261444.375 321.089722 1935691.125 331.074402 163288.65625 349.053101 113425.890625 349.084595 3910629.5 349.128815 157753.015625 422.173584 8305658.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343546 PEPMASS=404.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H22N5O7P/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(21)10(20)8(26-14)5-25-27(22,23)24/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,15,16,17)(H2,22,23,24)/t8-,10-,11-,14-/m1/s1 INCHIAUX=VECWXTZNAWKQBQ-IDTAVKCVSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343546 SCANS=519 54.436039 2725.741943 55.91193 2362.32666 90.976852 8974.886719 92.550591 9985.989258 97.022926 6001.244629 97.02877 76144.117188 97.035004 4502.859863 103.491402 3034.660645 111.043571 6876.729004 118.453049 3399.882568 119.035423 4019.524414 135.054474 4648.177246 136.0616 111799.085938 136.069794 2506.920898 136.072571 4677.881836 149.069641 7379.275391 150.09166 3919.003662 158.964081 6626.844727 192.056625 6424.018066 192.077454 14718.946289 192.087753 39830.6875 192.0952 34606.53125 192.124054 5651061.0 192.153183 30903.382812 192.160538 44733.527344 192.170731 13113.693359 192.181183 7640.236816 192.201767 6559.399902 226.95134 3223.330566 234.134125 5988.790039 288.145538 7466.811035 306.155334 26862.109375 324.165375 6644.40332 391.249878 3370.304199 404.13208 603991.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343547 PEPMASS=426.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H22N5O7P/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(21)10(20)8(26-14)5-25-27(22,23)24/h6-8,10-11,14,20-21H,2-5H2,1H3,(H,15,16,17)(H2,22,23,24)/t8-,10-,11-,14-/m1/s1 INCHIAUX=VECWXTZNAWKQBQ-IDTAVKCVSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343547 SCANS=520 53.92918 2363.749268 59.42276 1947.942505 66.438438 2204.10791 87.993423 3072.643555 90.977043 59876.832031 92.55043 4500.843262 97.028648 9072.621094 119.01046 68135.992188 119.897598 2311.363281 120.966148 102775.34375 157.808044 3285.1875 158.96376 71773.671875 162.128036 5186.669434 170.735336 2513.599854 189.069473 3698.154541 192.106247 4882.744141 192.124084 150544.296875 192.141937 3598.98999 214.105881 418632.875 216.986893 2729.366211 226.95108 65090.476562 232.115906 3803.208252 234.997253 64581.597656 236.351364 2850.782959 237.599564 2839.980957 271.344818 3080.105225 294.070404 2966.355225 306.155334 124047.078125 312.016571 4822.505859 324.165558 6494.497559 328.137573 3060.874512 346.150238 5947.518066 426.114014 141565.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343548 PEPMASS=406.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C20H27N3O4S/c1-4-5-11-21-13(12-9-7-6-8-10-12)16(24)22-14-17(25)23-15(19(26)27)20(2,3)28-18(14)23/h6-10,13-15,18,21H,4-5,11H2,1-3H3,(H,22,24)(H,26,27)/t13-,14-,15+,18-/m1/s1 INCHIAUX=POIWOZUSPYVRLC-ZXFNITATSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343548 SCANS=521 57.07058 533017.5 66.667778 204631.640625 70.065598 921010.875 74.006416 235657.40625 74.092918 373475.78125 74.097107 8727797.0 79.055077 256989.28125 91.054733 1227421.375 92.548592 277372.375 92.553833 489014.28125 96.044823 293266.6875 101.542473 227855.703125 106.065392 7202156.0 106.070717 109079.398438 114.001122 3651059.75 114.0373 1007116.9375 114.054764 323175.5 118.06517 3926365.5 120.08091 2366675.5 121.01062 816768.375 137.070786 548243.25 146.059662 1603734.25 147.02626 344972.65625 160.042282 4499301.0 162.037125 349970.53125 162.127487 270149216.0 162.155777 1743837.375 164.052536 4582100.5 165.065506 1679129.875 167.082596 259973.921875 174.054749 16740427.0 187.053757 517552.4375 190.031601 592399.0 190.122925 466799.34375 192.047455 10865002.0 193.060471 807210.4375 200.107788 260116.671875 206.050507 320184.625 211.071365 1753211.5 218.026566 522041.0625 220.053604 230729.234375 245.222733 197362.90625 247.144699 651501.25 259.090057 766791.1875 274.861969 219246.71875 289.099426 283288.03125 305.095673 1010913.5 333.089386 508278.625 406.178772 81425232.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343549 PEPMASS=406.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C20H27N3O4S/c1-4-5-11-21-13(12-9-7-6-8-10-12)16(24)22-14-17(25)23-15(19(26)27)20(2,3)28-18(14)23/h6-10,13-15,18,21H,4-5,11H2,1-3H3,(H,22,24)(H,26,27)/t13-,14-,15+,18-/m1/s1 INCHIAUX=POIWOZUSPYVRLC-ZXFNITATSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343549 SCANS=522 57.070702 306574.0 70.065819 652800.3125 74.006317 89958.335938 74.097107 4825812.5 74.101593 61138.574219 79.054863 159787.265625 91.054672 701561.625 92.547653 106498.257812 92.553932 328281.84375 96.045036 87690.554688 99.044487 141552.71875 104.050087 137304.375 106.057861 85846.375 106.065407 4097199.0 106.070457 57190.949219 106.072746 161462.125 113.99308 113370.234375 114.000992 2052804.625 114.037613 498811.875 114.055092 186495.140625 118.065224 1672964.5 119.049843 80964.023438 120.08094 917090.1875 121.010719 384908.84375 122.059624 102871.695312 128.05246 132332.515625 128.070724 133160.21875 130.064987 106449.359375 137.04126 83051.78125 137.071274 318070.125 139.085922 89040.132812 146.059616 720948.9375 147.026062 242275.0625 150.036224 74753.132812 160.042496 2591918.75 160.056046 122531.71875 161.131226 74315.335938 162.036774 131734.609375 162.074448 97389.03125 162.083038 209850.0625 162.098923 824093.25 162.105392 625818.0625 162.127502 144506144.0 162.149521 751976.25 162.155655 955853.875 162.164032 396797.0625 162.172012 167543.78125 162.178375 100896.21875 162.188309 138232.765625 163.130981 120540.3125 164.052582 2454374.25 165.065536 905648.5 174.054718 9096788.0 183.075958 67098.304688 185.070236 76068.179688 187.053391 306811.34375 190.03157 133349.40625 190.122543 191727.0625 192.047485 5501281.5 193.059952 454237.84375 193.975525 78112.867188 200.106094 108376.765625 206.050934 146526.9375 207.150009 99113.257812 211.07106 1079134.125 215.047791 179263.5625 218.026733 263642.59375 219.150009 81870.6875 236.037201 134546.0 239.658508 90363.460938 244.125168 90021.796875 247.144272 377544.84375 259.090149 411233.28125 261.105438 158836.375 288.724457 69536.851562 289.099548 111120.351562 305.095367 343655.65625 333.089996 112140.6875 406.178772 32264438.0 406.289795 283330.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343550 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C11H17NO/c1-3-4-9-12-10-5-7-11(13-2)8-6-10/h5-8,12H,3-4,9H2,1-2H3 INCHIAUX=OYKKYEHDNXYDHS-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343550 SCANS=523 57.070709 125938.570312 57.760639 6655.62207 66.110542 6518.429199 77.039421 7695.507324 80.050262 17458.53125 92.550003 50389.695312 95.049759 11598.734375 106.065514 72067.429688 107.049294 65303.859375 108.044411 41303.371094 109.044647 18541.951172 109.052422 646337.5625 115.120857 9183.619141 122.060081 310833.65625 122.069038 13000.691406 123.06794 3943067.0 123.086212 21007.558594 124.056862 53881.992188 124.060547 29100.787109 124.075737 7557260.5 124.09066 57418.085938 124.094437 55359.296875 124.099808 19427.244141 129.606171 8408.163086 131.085098 12002.549805 136.075607 14311.869141 137.083557 167342.53125 138.091171 27914.902344 139.586639 9681.582031 149.120667 8690.34668 162.128189 14582.115234 165.114655 506540.0625 180.076996 15364.780273 180.086746 25186.875 180.095139 39500.132812 180.104965 141297.21875 180.111557 93643.820312 180.138046 19346198.0 180.16423 127768.046875 180.171082 146138.84375 180.180206 52860.894531 180.189941 19673.111328 180.207565 15427.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016343551 PEPMASS=300.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C13H21N3O5/c1-2-3-5-14-9-4-6-16(13(20)15-9)12-11(19)10(18)8(7-17)21-12/h4,6,8,10-12,17-19H,2-3,5,7H2,1H3,(H,14,15,20)/t8-,10-,11-,12-/m1/s1 INCHIAUX=LMZGCUYTPAXFJR-HJQYOEGKSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343551 SCANS=524 55.05508 42156.3125 57.03442 18107.876953 57.070728 11501.144531 60.234791 3379.039795 61.029331 6098.109375 67.055031 7503.803711 69.030746 3220.028809 69.034233 38991.425781 69.045433 22072.837891 69.066193 2815.778076 69.070633 989775.1875 69.073479 20513.802734 69.078087 5594.824707 71.049873 9609.491211 73.029129 13324.966797 75.04425 7264.808105 82.040619 3131.712891 83.086067 8681.491211 84.056023 20067.945312 87.884361 3004.97168 92.049759 3442.490723 92.553223 8722.418945 95.024498 9058.922852 95.085472 3612.246338 97.039993 11888.636719 99.044441 42686.808594 102.365349 2819.365479 105.069618 3315.146729 109.052567 8311.878906 110.052673 6692.755371 110.060333 167930.34375 111.044243 3418.566406 111.117073 281165.5 112.050797 79071.023438 113.034866 7051.442383 117.055183 21941.625 119.085602 5259.81543 120.044067 5348.688965 122.060066 151089.625 122.068993 7617.556641 123.835487 2980.036865 126.029831 10188.946289 128.045227 28584.289062 131.085739 3056.988037 134.059875 9757.319336 135.067001 4095.832764 136.061844 13341.675781 136.075577 260060.78125 138.029755 16153.466797 140.034088 7922.837891 140.036591 4117.406738 140.045273 238540.34375 141.029037 7896.772949 145.101227 5824.444824 146.060303 3600.45874 148.061737 3623.967773 148.075485 15741.598633 150.091522 8814.417969 152.070648 12497.09375 154.024323 19961.769531 154.060638 21028.445312 154.159149 10657.991211 155.00798 4376.089355 155.162537 9897.40918 157.101273 7401.186035 159.116806 3992.959473 160.075806 7489.168945 162.091522 3947.096924 162.127701 4731.319336 163.112915 3730.861572 164.106979 13283.794922 165.114471 61648.460938 166.012726 4344.713867 166.024582 270859.09375 166.085785 4167.704102 166.092682 3571.996826 166.111145 11425.299805 166.122467 721830.6875 168.084167 11499.133789 168.101028 19858.050781 168.112946 1552480.75 171.116867 8351.751953 172.02269 11059.285156 172.034988 884286.8125 172.133255 4829.322266 173.057434 15078.535156 173.134262 7043.369629 175.147903 7489.306152 176.107178 4725.161133 178.122375 267624.4375 180.040176 5300.87207 183.117554 3388.387939 184.002396 11663.414062 184.009079 16909.285156 184.021347 16687.855469 184.035065 1735351.75 185.132507 12384.392578 186.18515 2989.227295 190.085663 13473.508789 190.122604 6573.791016 192.120819 7158.325195 192.138016 116409.054688 192.154938 5562.262207 197.133102 3765.485107 198.051086 14689.829102 199.148392 7570.332031 200.067596 38404.164062 202.083298 4563.038086 204.138885 5884.614258 208.096558 7627.222168 208.133499 13371.055664 213.060333 4050.109375 213.164459 3436.597168 215.130875 3607.565186 216.137772 3022.693359 217.092422 15507.448242 225.098557 15590.874023 226.071564 4193.705566 226.106964 60550.269531 227.078964 40671.910156 238.154709 14969.105469 239.103714 4959.775879 243.110016 10446.621094 244.102127 40455.03125 246.147827 4891.21582 253.195633 5786.766113 255.210358 32003.958984 256.130035 42066.886719 264.159027 53689.964844 273.156982 7407.513184 282.143829 145298.328125 282.17041 356201.90625 283.142181 21749.0625 300.092834 5064.353027 300.108307 9887.089844 300.180511 2148687.0 300.252625 9157.253906 300.308685 15956.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343552 PEPMASS=300.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C13H21N3O5/c1-2-3-5-14-9-4-6-16(13(20)15-9)12-11(19)10(18)8(7-17)21-12/h4,6,8,10-12,17-19H,2-3,5,7H2,1H3,(H,14,15,20)/t8-,10-,11-,12-/m1/s1 INCHIAUX=LMZGCUYTPAXFJR-HJQYOEGKSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343552 SCANS=525 57.03442 20223.203125 57.07069 7142.595215 57.263882 3230.091553 61.029251 5500.835449 69.034218 50929.0625 71.01358 3959.746338 71.04985 8629.916992 73.029091 20442.800781 75.044029 8270.986328 77.397827 3917.394775 81.033821 4924.900391 87.044006 5204.830078 90.693237 3519.105957 91.039177 5530.970215 92.050148 5188.510254 92.553909 4869.07373 97.065224 3928.972168 99.044456 60812.726562 101.059937 3916.87085 109.052437 7932.540527 110.060341 227081.171875 110.066818 2871.47583 111.043678 4664.584961 112.050728 78581.570312 117.054604 30055.933594 122.053169 4763.743164 122.060112 185490.78125 122.067596 4147.285156 124.087219 5109.057617 128.997208 4601.068359 131.048904 4926.84668 134.060074 18851.435547 135.065567 8653.632812 136.075577 301891.125 146.059204 4041.431152 148.075638 22208.496094 150.092102 15056.141602 151.842529 4165.640625 152.070389 22604.490234 157.795486 3689.618652 160.076263 8780.53418 164.107224 21228.994141 165.114685 77043.8125 166.122498 1018037.8125 168.112976 3947228.0 168.142883 24501.443359 168.168396 6080.054199 171.19223 5488.966309 172.07576 5475.345703 176.106186 3724.07666 178.122421 358471.9375 178.528931 4777.283691 187.702972 4692.706543 190.086349 14428.499023 190.122818 13996.183594 192.138199 163029.390625 192.152176 2602.063721 202.122299 6525.735352 204.137482 8919.225586 208.096573 16050.205078 208.131485 18575.714844 216.137741 4758.390625 225.098862 25560.160156 226.10701 104067.703125 240.513596 4007.642822 243.110809 19990.267578 244.117767 39500.175781 255.209961 5518.882812 264.130371 3089.217285 264.158844 81819.640625 282.169495 601631.8125 300.108673 19145.458984 300.180145 3441445.5 300.234894 32580.652344 300.249634 19432.291016 300.311401 6820.043457 END IONS BEGIN IONS TITLE=CCMSLIB00016343553 PEPMASS=420.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C14H22N5O8P/c1-2-3-4-15-14-17-11-8(12(22)18-14)16-6-19(11)13-10(21)9(20)7(27-13)5-26-28(23,24)25/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,23,24,25)(H2,15,17,18,22)/t7-,9-,10-,13-/m1/s1 INCHIAUX=NKFWFJGAWHEYDN-QYVSTXNMSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343553 SCANS=526 52.028889 6738.575684 54.77327 2542.034912 56.83371 2530.989746 69.38958 2707.293457 84.102257 2982.66748 91.065918 2717.171631 92.551376 25428.037109 97.022911 4610.975098 97.028778 58700.136719 117.219017 2673.028564 123.079491 2613.436768 135.029922 3412.321289 151.049011 3114.498779 152.056488 103495.25 152.066452 2044.567993 153.041016 13985.754883 155.816177 3122.942627 165.064514 3478.85791 202.160248 2574.765625 208.077744 22797.107422 208.087204 14461.193359 208.118958 3171505.25 208.151642 19331.707031 208.15979 22142.738281 209.102875 58718.148438 420.125946 13551.930664 443.952026 3564.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016343554 PEPMASS=442.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C14H22N5O8P/c1-2-3-4-15-14-17-11-8(12(22)18-14)16-6-19(11)13-10(21)9(20)7(27-13)5-26-28(23,24)25/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,23,24,25)(H2,15,17,18,22)/t7-,9-,10-,13-/m1/s1 INCHIAUX=NKFWFJGAWHEYDN-QYVSTXNMSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343554 SCANS=527 51.430141 2082.875244 52.042461 2329.016113 53.396011 1913.203125 56.41296 2703.842529 65.415588 2094.470215 87.743927 2316.851074 92.552994 4642.51123 108.425484 3192.596191 119.00177 3989.496338 119.010498 87082.242188 120.966263 104263.84375 136.061676 3384.317139 139.416687 2787.073242 208.119171 47715.753906 209.720016 2709.670898 216.987213 4686.95459 228.245041 3105.805908 230.100967 887493.4375 234.997437 49455.316406 248.110367 5102.873535 362.142792 23512.25 442.046082 3881.432129 442.109344 222952.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343555 PEPMASS=208.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C9H13N5O/c1-2-3-4-10-9-13-7-6(8(15)14-9)11-5-12-7/h5H,2-4H2,1H3,(H3,10,11,12,13,14,15) INCHIAUX=OZPCMYKOSKILNC-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343555 SCANS=528 52.029091 20848.238281 52.032318 7172.289551 57.070671 46012.964844 72.081444 43256.421875 74.097107 725860.6875 77.039398 7542.662598 79.050087 8415.292969 79.054817 211792.71875 79.059624 5958.762695 91.054718 13330.961914 95.0495 58159.378906 106.065369 101648.648438 107.03447 6332.836914 107.049431 907584.75 109.051277 10319.665039 110.035057 37791.210938 114.000557 5395.630859 120.081169 31196.886719 128.045471 98425.53125 131.049362 27947.404297 134.046478 4967.739746 135.01619 9942.637695 135.022217 27767.712891 135.027695 35530.625 135.043961 5004054.0 135.060974 34097.425781 135.065323 35128.722656 135.071838 14073.944336 137.045792 47753.3125 137.059509 10247.386719 140.135788 4464.715332 145.064713 14329.459961 145.100845 21058.146484 148.039398 6273.615234 148.074539 4650.135254 149.046524 17034.441406 149.059494 251536.28125 149.071762 8439.169922 150.119278 8217.788086 151.049332 8488.753906 152.031113 12544.634766 152.056519 1748408.0 152.082199 12444.929688 152.10582 7188.662109 153.040634 339318.15625 153.054199 25850.582031 154.024384 9479.068359 162.05484 12469.379883 162.090973 15624.443359 162.098953 19324.1875 162.127502 3603047.25 162.149384 20794.617188 162.155884 21598.177734 165.064148 4714.645508 165.113251 17350.070312 165.130295 12994.973633 166.049728 8501.920898 167.056046 20527.013672 173.095551 58967.527344 176.069794 15384.099609 181.16185 19864.953125 190.086517 44457.898438 190.122421 8278.926758 191.092163 50230.628906 191.106689 407493.1875 191.144302 6334.656738 206.104248 5964.491699 208.119034 8213087.0 208.13266 1512145.375 208.162369 38247.027344 208.17215 44320.328125 208.197067 11804.319336 209.102997 867170.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343556 PEPMASS=340.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C14H21N5O5/c1-2-3-4-15-14-17-11-8(12(23)18-14)16-6-19(11)13-10(22)9(21)7(5-20)24-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H2,15,17,18,23)/t7-,9-,10-,13-/m1/s1 INCHIAUX=KZQHNCSWVNMSHE-QYVSTXNMSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343556 SCANS=529 52.02882 444481.40625 57.070831 97230.179688 72.508583 69858.835938 79.853706 70257.546875 85.028511 85050.734375 92.54837 171175.75 92.554413 173799.46875 110.035507 210862.984375 115.038857 236125.671875 128.04509 202064.921875 133.04982 162119.265625 135.021271 86967.632812 135.029404 403402.28125 137.045547 127453.757812 149.047043 91915.9375 151.049225 131985.875 152.056458 6207519.5 152.065918 108451.875 152.374817 77997.0625 153.040482 581351.125 165.063614 116704.929688 191.092407 651909.3125 208.042603 214462.390625 208.066132 471497.78125 208.077682 1377174.875 208.087265 781455.0 208.118942 194672272.0 208.151413 1278975.625 208.159882 1362421.75 208.171982 388192.78125 208.184006 322055.03125 208.206863 211962.34375 209.10289 2992219.0 209.120209 69279.703125 264.989746 77417.601562 301.187164 106650.34375 340.160309 476484.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343557 PEPMASS=321.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Thiamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1nc(C)ncc1C[n+]1csc(CCO)c1C INCHI=InChI=1S/C16H25N4OS/c1-4-5-7-17-16-14(9-18-13(3)19-16)10-20-11-22-15(6-8-21)12(20)2/h9,11,21H,4-8,10H2,1-3H3,(H,17,18,19)/q+1 INCHIAUX=PIQFLKWTMIWWHL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch4_P4_C11.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343557 SCANS=530 55.05508 4463.46582 57.26852 2118.899414 58.749451 2104.59375 63.323231 2306.426514 67.849289 2057.310547 80.050438 2131.820068 85.063591 2225.737549 92.55262 8552.038086 107.060593 11991.044922 117.814117 3501.929932 118.2425 2490.452393 124.087029 52131.773438 127.149277 2602.375488 132.386322 2221.693359 136.07634 3435.337402 136.086792 71193.632812 148.075623 19997.888672 149.079193 15728.368164 174.602768 2108.302246 175.098618 2810.508057 178.133636 974133.5 179.125702 4128.469238 188.106689 6908.269531 189.111008 8810.949219 190.122375 157018.625 191.125824 238270.890625 202.122223 9338.132812 203.126389 14051.327148 205.141113 5074.62793 210.112167 3068.954834 217.143265 5603.887207 220.132812 16805.978516 221.092041 4776.693848 221.136093 31996.224609 222.148819 26089.507812 223.107788 6509.615234 223.151749 38794.792969 231.159012 3371.516846 232.168304 3402.803467 233.173157 11583.922852 235.188522 5868.523438 245.17308 9891.022461 246.180588 12692.449219 247.144791 3182.263672 247.187943 3915.626221 249.816589 2312.453369 259.189026 11391.655273 260.196533 11321.708008 263.188202 11494.291016 264.19104 51099.453125 288.231476 9675.513672 289.201843 4833.339355 289.235016 193829.828125 289.268707 4994.521484 304.190582 2365.182373 321.219391 27551.685547 321.260956 289459.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016343558 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC1CCCC1)c1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)14-11-8-4-5-9-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) INCHIAUX=TTWCSWQDAWQNHH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343558 SCANS=531 55.032509 357614.875 57.862869 161896.015625 62.70919 177487.234375 69.070602 9500129.0 69.074471 414077.53125 74.02449 252238.453125 77.039673 700333.375 79.05481 4224809.0 79.059113 348819.96875 84.081177 710710.8125 86.096939 6857571.5 91.054489 352854.625 91.213997 222813.953125 92.548317 254603.46875 92.553337 544860.8125 95.049538 1165590.5 98.096848 3857247.5 106.065407 34761728.0 107.038803 330958.46875 107.049438 17345616.0 123.043938 406183.375 123.326988 263163.96875 135.003952 365036.84375 135.022507 1880949.625 135.027039 1592623.125 135.043961 280704480.0 135.061127 1444031.25 135.065399 2079632.0 135.071411 609683.375 135.077499 438419.5 135.089874 360275.0 152.045288 561475.25 152.07045 99786224.0 152.096176 678514.8125 153.054581 888498.3125 155.280258 227805.3125 161.059555 390570.1875 174.127502 35378036.0 176.069855 307736.46875 185.096161 533334.625 203.106445 2400420.0 220.088348 1038402.1875 220.097641 987037.3125 220.132889 167101824.0 220.168716 809135.75 220.177521 1237979.0 220.189758 324198.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343559 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC1CCCC1)c1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)14-11-8-4-5-9-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) INCHIAUX=TTWCSWQDAWQNHH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343559 SCANS=532 55.032532 110436.015625 55.487751 66594.414062 57.99284 60260.5 63.39045 70635.945312 65.739319 74258.578125 69.07058 2480104.0 74.835999 73699.0625 77.039497 186047.171875 79.054802 1101666.625 79.319633 81540.929688 84.081322 178624.8125 86.096931 1799095.5 91.054443 121011.101562 92.553192 99949.375 95.049477 372660.375 98.096848 2854306.75 98.101852 55724.054688 105.526176 82434.101562 106.065422 8874251.0 107.049423 4661982.0 129.257416 81127.84375 135.022568 390825.15625 135.026901 391564.40625 135.043961 67735704.0 135.061081 405121.1875 135.065323 557052.625 135.071228 152637.484375 149.915894 103438.609375 152.07045 24255784.0 152.095398 133562.5625 153.054565 284178.6875 174.111847 150693.53125 174.127518 8764024.0 177.300323 88023.945312 220.132874 42612472.0 220.176926 314619.25 242.673965 95960.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016343560 PEPMASS=242.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC1CCCC1)c1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)12(10-6-2-1-3-7-10)14-11-8-4-5-9-11/h1-3,6-7,11-12,14H,4-5,8-9H2,(H,15,16) INCHIAUX=TTWCSWQDAWQNHH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343560 SCANS=533 60.07198 1782.078857 72.081619 2811.154297 81.034927 1728.362671 85.587463 1764.262329 91.05468 7863.932129 92.552757 4114.774902 105.070122 9041.291016 115.17012 1668.354858 121.064941 4412.364258 122.095886 2058.833984 128.047028 38833.933594 129.031174 11314.648438 130.062393 2640.985107 132.968552 1909.506592 134.930054 1965.270142 145.678711 1863.26062 157.025864 25049.408203 175.036865 5707.320312 177.900131 1974.358643 185.353958 1925.949097 196.095047 2144.608887 198.125183 5554.095703 219.627106 1812.924072 242.115005 131607.609375 242.152985 6443.626465 242.175812 11140.706055 242.21051 9475.489258 242.247635 5864.756836 242.284058 41534.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016343561 PEPMASS=295.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC1CCCC1 INCHI=InChI=1S/C14H18N2O5/c17-13-6-5-9(8-12(13)16(20)21)7-11(14(18)19)15-10-3-1-2-4-10/h5-6,8,10-11,15,17H,1-4,7H2,(H,18,19)/t11-/m0/s1 INCHIAUX=HKULFRTWRPQGGB-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343561 SCANS=534 51.925072 12184.904297 56.765831 12173.274414 65.122452 12385.224609 69.070641 489962.09375 76.655327 12045.701172 83.060982 261814.71875 84.064194 69448.34375 90.507912 14864.741211 92.551628 46076.007812 93.034157 18501.701172 95.060867 49934.8125 96.063904 28460.199219 106.041771 26597.193359 108.044197 15795.626953 109.028542 23607.277344 116.151917 16541.748047 117.0448 156950.46875 120.044594 30289.802734 133.052277 53616.472656 134.059677 15914.123047 135.055161 61589.390625 135.067688 20322.859375 136.039108 161388.953125 137.059525 20543.798828 141.930862 15549.171875 146.04718 20627.347656 148.039246 95887.65625 160.449554 16058.674805 161.341614 15252.384766 161.890594 12794.694336 163.049988 60064.441406 164.033951 380225.46875 166.085785 17495.851562 168.014297 25401.144531 168.0289 1049223.625 172.132828 60531.328125 179.326233 19829.917969 181.027405 123318.429688 181.034134 112279.382812 181.060516 17732770.0 181.086441 79716.320312 181.094009 121579.5 182.045288 26790.3125 186.039062 23380.90625 192.028595 52080.640625 202.437897 16720.742188 209.055603 32109.666016 210.039398 2285739.5 212.236221 20226.876953 213.240204 64369.316406 222.086273 16338.386719 227.065842 6538196.5 227.102814 24084.482422 227.112762 53037.507812 227.175339 21557.097656 249.096848 25551.587891 249.122986 760499.0625 295.128326 6279023.5 295.197784 27427.474609 295.241241 341571.5625 295.292969 1922436.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343562 PEPMASS=295.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC1CCCC1 INCHI=InChI=1S/C14H18N2O5/c17-13-6-5-9(8-12(13)16(20)21)7-11(14(18)19)15-10-3-1-2-4-10/h5-6,8,10-11,15,17H,1-4,7H2,(H,18,19)/t11-/m0/s1 INCHIAUX=HKULFRTWRPQGGB-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343562 SCANS=535 56.765739 32730.732422 63.56979 11840.630859 65.039413 24193.523438 67.70089 13965.582031 69.070641 1410342.375 69.074013 26661.392578 73.780922 33734.746094 77.039742 14429.125 80.05011 32518.251953 86.096657 16857.427734 88.11293 13825.051758 90.034363 38673.160156 92.548859 20616.958984 92.55381 25293.164062 93.033943 38932.25 104.049637 30003.939453 105.057503 35580.59375 106.041786 50918.179688 107.050697 14382.806641 107.060493 33918.046875 108.044502 35225.589844 109.029259 20038.193359 117.036552 18235.408203 117.044823 424506.4375 118.041313 31966.710938 118.052856 53373.949219 119.060478 31190.447266 120.044388 38362.003906 120.057602 19164.943359 121.02832 37727.609375 122.036613 17307.65625 127.98175 14631.563477 130.039932 16123.143555 133.052002 154091.0625 134.03447 16321.757812 134.060257 20095.705078 135.055176 220822.828125 135.067917 51542.953125 136.039246 463647.28125 136.04985 25824.121094 137.905472 13867.817383 145.039764 20285.505859 146.035736 38213.398438 146.047226 77394.34375 148.039078 292465.65625 163.050262 125195.195312 164.019669 32184.492188 164.034058 1097052.75 164.04837 18061.158203 168.028931 2650523.75 181.008942 44482.355469 181.017395 110305.28125 181.027283 266172.5625 181.034058 245816.9375 181.060577 42433416.0 181.086273 210475.046875 181.093948 319066.21875 181.103287 96462.539062 181.113037 48143.695312 181.131012 33508.136719 182.044479 56714.09375 192.028458 149973.703125 209.05484 93185.296875 209.985809 24229.515625 210.039459 5639420.5 210.080597 36970.320312 222.08609 19312.400391 227.005829 33906.148438 227.01947 101055.203125 227.028549 79686.445312 227.065903 14455420.0 227.103073 82773.71875 227.112488 113393.75 227.125961 35078.347656 249.123062 1795771.0 249.149658 28317.652344 268.091705 26938.734375 295.128387 13904089.0 295.19809 91088.96875 295.293884 123825.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016343563 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CCCC3)c2c1 INCHI=InChI=1S/C16H22N2O/c1-19-14-6-7-16-15(10-14)12(11-18-16)8-9-17-13-4-2-3-5-13/h6-7,10-11,13,17-18H,2-5,8-9H2,1H3 INCHIAUX=NKMPXYZZFCMEHH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343563 SCANS=536 53.09409 172805.015625 69.070717 350132.78125 70.883743 152302.046875 77.51889 159036.53125 77.658707 136702.65625 83.414131 143847.25 86.182541 188355.515625 92.550781 311787.4375 98.096817 29761780.0 115.054047 196049.90625 115.095306 186292.40625 130.065598 185552.71875 131.072754 323212.125 132.335495 152311.5 138.523254 179861.671875 142.064926 186442.734375 143.072861 593738.5625 148.075241 1805022.875 159.067642 2437397.5 162.054977 1057810.625 162.09111 13633018.0 171.063934 148205.8125 174.051666 274817.84375 174.060059 772888.875 174.091156 120592360.0 174.131195 213713.375 184.660126 180679.984375 195.458328 180186.9375 259.142853 283582.84375 259.180084 21758580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343564 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CCCC3)c2c1 INCHI=InChI=1S/C16H22N2O/c1-19-14-6-7-16-15(10-14)12(11-18-16)8-9-17-13-4-2-3-5-13/h6-7,10-11,13,17-18H,2-5,8-9H2,1H3 INCHIAUX=NKMPXYZZFCMEHH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343564 SCANS=537 51.389191 300908.90625 53.33297 324838.875 55.075809 380280.84375 55.277531 319428.1875 61.551861 290836.3125 69.070534 1606100.5 85.194656 359705.0625 87.035561 333203.75 92.548897 526499.5625 92.553932 881145.625 98.08371 1196686.875 98.096817 139272480.0 98.637947 388367.90625 105.122047 401810.46875 117.06955 663781.3125 130.065231 1146077.125 131.073166 1442151.75 142.064713 644541.6875 143.072769 2981401.25 144.080902 1322545.75 147.080048 494873.71875 148.064529 250882.484375 148.075439 9385222.0 159.05484 222095.90625 159.067612 12199077.0 162.055161 725616.75 162.09111 60658964.0 172.981247 472206.8125 174.03302 810071.6875 174.059906 3747887.75 174.091171 556231680.0 174.157959 724758.75 240.717941 438308.25 259.180084 91863176.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343565 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CCCC3)c2c1 INCHI=InChI=1S/C16H22N2O/c1-19-14-6-7-16-15(10-14)12(11-18-16)8-9-17-13-4-2-3-5-13/h6-7,10-11,13,17-18H,2-5,8-9H2,1H3 INCHIAUX=NKMPXYZZFCMEHH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:4735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343565 SCANS=538 52.347488 1822.920044 54.815521 1696.403198 61.917641 1783.317017 81.070297 3129.849854 83.086319 2221.462891 84.003632 1793.664062 92.551331 3694.486572 95.325813 1790.249878 98.096832 96951.773438 98.102379 1552.651733 114.127876 2712.577393 126.723396 2131.503174 143.07312 2445.263672 148.075455 5152.127441 159.067642 8958.34375 162.05452 8021.067871 162.091095 36747.457031 174.091171 393385.9375 175.148804 3302.018799 224.172104 1918.887451 228.195618 3965.023193 259.120483 2331.054688 259.144684 3022.630859 259.181061 32977.402344 259.205414 4865.697754 259.243195 2241.479004 259.282745 5063.135254 END IONS BEGIN IONS TITLE=CCMSLIB00016343566 PEPMASS=199.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC1CCCC1 INCHI=InChI=1S/C10H22N4/c11-10(12)14-8-4-3-7-13-9-5-1-2-6-9/h9,13H,1-8H2,(H4,11,12,14) INCHIAUX=CMVUFDNMXDXKLQ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343566 SCANS=539 52.258049 110506.9375 55.055531 148499.796875 60.056461 1260322.625 60.303371 117352.71875 68.599083 115590.539062 69.070938 540192.75 70.065987 178984.03125 71.426361 156091.84375 71.521446 156018.671875 72.078506 261959.4375 72.081467 10304733.0 72.085663 258375.015625 72.08741 192188.65625 73.131897 121108.414062 74.416786 141151.640625 80.098221 150263.15625 92.552383 347589.40625 97.076477 3728655.75 98.096687 175668.796875 114.086166 709848.8125 114.102791 96080544.0 114.115723 422918.21875 114.119453 550681.5 140.120682 919674.1875 140.125763 765581.375 140.134979 2734034.25 140.143204 137234128.0 140.165878 916712.25 157.169647 368739.9375 182.165039 1546577.0 199.153915 393492.875 199.191467 74534832.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343567 PEPMASS=199.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC1CCCC1 INCHI=InChI=1S/C10H22N4/c11-7-3-4-8-13-10(12)14-9-5-1-2-6-9/h9H,1-8,11H2,(H3,12,13,14) INCHIAUX=GOSXZQCWYKTSAU-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343567 SCANS=540 52.258049 110506.9375 55.055531 148499.796875 60.056461 1260322.625 60.303371 117352.71875 68.599083 115590.539062 69.070938 540192.75 70.065987 178984.03125 71.426361 156091.84375 71.521446 156018.671875 72.078506 261959.4375 72.081467 10304733.0 72.085663 258375.015625 72.08741 192188.65625 73.131897 121108.414062 74.416786 141151.640625 80.098221 150263.15625 92.552383 347589.40625 97.076477 3728655.75 98.096687 175668.796875 114.086166 709848.8125 114.102791 96080544.0 114.115723 422918.21875 114.119453 550681.5 140.120682 919674.1875 140.125763 765581.375 140.134979 2734034.25 140.143204 137234128.0 140.165878 916712.25 157.169647 368739.9375 182.165039 1546577.0 199.153915 393492.875 199.191467 74534832.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343568 PEPMASS=245.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N4O3/c11-10(12)14-17-6-5-8(9(15)16)13-7-3-1-2-4-7/h7-8,13H,1-6H2,(H,15,16)(H4,11,12,14)/t8-/m0/s1 INCHIAUX=FOEAKSYUWOJKNL-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343568 SCANS=541 55.245819 62202.976562 56.05048 233904.453125 58.04097 183329.53125 60.056381 122677.1875 61.28915 78403.148438 69.070824 153117.78125 72.045128 1089936.375 74.024406 205141.625 74.060753 228729.703125 76.051247 1817523.625 92.549431 179384.0 92.554848 133275.75 95.754013 68462.835938 98.096893 373326.96875 102.055267 776691.5625 105.411713 77976.09375 114.694351 61248.953125 116.082039 1099843.125 118.050034 11145513.0 124.112152 17391058.0 131.093094 82194.21875 132.07666 81246.28125 140.107224 108021.429688 142.086472 476038.03125 142.122437 78033.828125 160.043823 247567.984375 160.050278 161517.796875 160.071487 36549520.0 160.09906 180991.25 170.11734 8097310.0 177.097366 536141.625 186.112228 617541.3125 199.154694 392359.46875 215.22731 70399.078125 227.150131 375838.65625 245.160538 26610012.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343569 PEPMASS=267.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H20N4O3/c11-10(12)14-17-6-5-8(9(15)16)13-7-3-1-2-4-7/h7-8,13H,1-6H2,(H,15,16)(H4,11,12,14)/t8-/m0/s1 INCHIAUX=FOEAKSYUWOJKNL-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343569 SCANS=542 50.542809 21428.001953 53.663059 20045.691406 65.011459 29466.583984 66.785103 27687.601562 71.172462 27929.669922 80.90744 25183.65625 81.030258 76564.132812 90.0774 28273.375 92.547821 23814.396484 92.552887 91050.554688 96.042419 230191.796875 98.032883 279505.625 108.053284 30497.986328 110.021538 201567.078125 120.078484 32821.230469 123.004936 83061.984375 134.032379 339529.84375 135.016144 51261.386719 140.031647 2002559.75 144.147964 30362.326172 152.042923 644062.5625 152.070541 34017.199219 154.059006 59595.359375 157.976868 32426.460938 158.561478 25708.958984 164.04277 88457.21875 164.068039 57852.152344 165.075485 59167.90625 174.088623 77082.1875 182.053452 4263032.0 190.082275 33187.777344 192.09935 529627.4375 199.079498 52768.335938 207.110153 264200.9375 208.094467 94000.328125 221.136627 80437.726562 223.152542 181287.9375 249.131699 326055.5 250.116852 50051.394531 267.084229 81732.882812 267.142334 13058776.0 279.480469 26382.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016343570 PEPMASS=245.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC1CCCC1 INCHI=InChI=1S/C10H20N4O3/c11-8(9(15)16)5-6-17-14-10(12)13-7-3-1-2-4-7/h7-8H,1-6,11H2,(H,15,16)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=WHRQHEIVAIHGMW-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343570 SCANS=543 55.245819 62202.976562 56.05048 233904.453125 58.04097 183329.53125 60.056381 122677.1875 61.28915 78403.148438 69.070824 153117.78125 72.045128 1089936.375 74.024406 205141.625 74.060753 228729.703125 76.051247 1817523.625 92.549431 179384.0 92.554848 133275.75 95.754013 68462.835938 98.096893 373326.96875 102.055267 776691.5625 105.411713 77976.09375 114.694351 61248.953125 116.082039 1099843.125 118.050034 11145513.0 124.112152 17391058.0 131.093094 82194.21875 132.07666 81246.28125 140.107224 108021.429688 142.086472 476038.03125 142.122437 78033.828125 160.043823 247567.984375 160.050278 161517.796875 160.071487 36549520.0 160.09906 180991.25 170.11734 8097310.0 177.097366 536141.625 186.112228 617541.3125 199.154694 392359.46875 215.22731 70399.078125 227.150131 375838.65625 245.160538 26610012.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343571 PEPMASS=267.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC1CCCC1 INCHI=InChI=1S/C10H20N4O3/c11-8(9(15)16)5-6-17-14-10(12)13-7-3-1-2-4-7/h7-8H,1-6,11H2,(H,15,16)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=WHRQHEIVAIHGMW-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343571 SCANS=544 50.542809 21428.001953 53.663059 20045.691406 65.011459 29466.583984 66.785103 27687.601562 71.172462 27929.669922 80.90744 25183.65625 81.030258 76564.132812 90.0774 28273.375 92.547821 23814.396484 92.552887 91050.554688 96.042419 230191.796875 98.032883 279505.625 108.053284 30497.986328 110.021538 201567.078125 120.078484 32821.230469 123.004936 83061.984375 134.032379 339529.84375 135.016144 51261.386719 140.031647 2002559.75 144.147964 30362.326172 152.042923 644062.5625 152.070541 34017.199219 154.059006 59595.359375 157.976868 32426.460938 158.561478 25708.958984 164.04277 88457.21875 164.068039 57852.152344 165.075485 59167.90625 174.088623 77082.1875 182.053452 4263032.0 190.082275 33187.777344 192.09935 529627.4375 199.079498 52768.335938 207.110153 264200.9375 208.094467 94000.328125 221.136627 80437.726562 223.152542 181287.9375 249.131699 326055.5 250.116852 50051.394531 267.084229 81732.882812 267.142334 13058776.0 279.480469 26382.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016343572 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCC2)cc1O INCHI=InChI=1S/C13H19NO2/c15-12-6-5-10(9-13(12)16)7-8-14-11-3-1-2-4-11/h5-6,9,11,14-16H,1-4,7-8H2 INCHIAUX=MSHLGBPOTVBQDW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343572 SCANS=545 55.53643 47486.054688 58.857689 15828.37793 69.070557 161533.59375 86.096977 1843070.0 91.054703 507643.46875 92.550392 57437.179688 97.521606 19689.785156 98.087334 24984.011719 98.090141 34384.636719 98.096809 961464.1875 101.059998 66972.890625 102.091133 17756.238281 105.070213 390044.0625 109.065071 75306.3125 119.049263 591177.625 119.057533 44605.625 121.064774 86426.679688 122.096588 44812.535156 125.059639 31373.353516 135.044067 66674.03125 136.047638 89031.648438 137.018707 22571.333984 137.059586 23725840.0 137.07692 93362.429688 137.081543 141265.1875 151.075455 19306.849609 152.07077 26593.763672 153.073837 30157.798828 154.074982 46083.550781 154.08606 543484.125 154.097855 39415.246094 175.619003 19990.871094 180.149857 51270.121094 183.124344 20145.658203 195.185181 40331.351562 204.138245 69738.09375 205.121841 338537.46875 220.564011 22792.779297 222.102814 138012.078125 222.113281 119484.125 222.148544 22451332.0 222.194717 211835.515625 222.205139 19992.056641 222.218079 29391.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016343573 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCC2)cc1O INCHI=InChI=1S/C13H19NO2/c15-12-6-5-10(9-13(12)16)7-8-14-11-3-1-2-4-11/h5-6,9,11,14-16H,1-4,7-8H2 INCHIAUX=MSHLGBPOTVBQDW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343573 SCANS=546 55.05505 83022.117188 55.53627 35331.378906 59.050121 18331.400391 59.637939 11068.735352 65.639107 10675.541016 69.07077 37962.007812 79.054977 29785.140625 83.049667 117179.046875 84.081284 26476.757812 86.091621 21934.771484 86.096962 554021.1875 86.100967 9485.259766 91.054718 170201.078125 92.551773 57666.917969 95.060547 12072.767578 98.096764 294052.125 100.076027 128484.773438 101.050163 14825.503906 101.060066 903828.375 103.054543 26328.470703 104.557228 11498.94043 105.055611 33709.113281 105.070168 5006382.5 105.085022 38351.046875 109.065399 17755.351562 112.075729 46116.628906 119.049202 207967.625 119.085533 36865.859375 122.087547 27597.253906 122.096474 520229.84375 127.587173 9967.700195 127.980621 10970.873047 130.086258 159077.765625 134.096451 16455.138672 136.047119 22076.070312 137.038116 33616.707031 137.05954 7181469.5 137.081863 54791.230469 138.17276 10771.521484 146.096359 12097.831055 150.98555 10869.396484 154.075226 17223.583984 154.086273 152764.375 154.097763 22320.675781 180.149246 178716.125 204.11853 27090.21875 204.138046 664529.75 205.121719 101727.523438 222.102921 91347.0625 222.113052 70210.109375 222.148422 16373030.0 222.194412 115282.726562 222.205551 32436.798828 END IONS BEGIN IONS TITLE=CCMSLIB00016343574 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCC2)cc1O INCHI=InChI=1S/C13H19NO2/c15-12-6-5-10(9-13(12)16)7-8-14-11-3-1-2-4-11/h5-6,9,11,14-16H,1-4,7-8H2 INCHIAUX=MSHLGBPOTVBQDW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343574 SCANS=547 55.536289 803201.875 65.039772 385775.0 69.070572 2126620.75 82.162453 378238.3125 86.091721 1013612.0625 86.096992 21350800.0 87.17215 396243.71875 91.054749 6424636.5 92.55291 2212303.5 97.052002 425038.59375 98.096786 11383868.0 105.060944 394317.65625 109.065041 1003582.1875 119.049217 7668039.0 119.373871 381885.90625 135.042557 566362.125 136.047714 901548.0625 137.059555 292176352.0 137.081421 1983980.0 141.543335 445998.21875 153.072754 507241.46875 154.074371 388157.125 154.086014 6300226.0 158.121094 422149.84375 205.12178 4310753.0 222.148529 263045008.0 222.194336 1705358.125 242.457596 471233.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016343575 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC1CCCC1 INCHI=InChI=1S/C9H17NO2/c11-9(12)6-3-7-10-8-4-1-2-5-8/h8,10H,1-7H2,(H,11,12) INCHIAUX=QMHDRYRZNTYTPB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343575 SCANS=548 51.836498 701493.5625 53.822578 614746.9375 58.433842 695171.875 63.148788 747057.4375 68.050133 1760168.875 68.627098 812119.3125 69.034187 8801238.0 69.067429 559035.1875 69.070587 28342624.0 86.060608 129726648.0 86.096977 23424846.0 86.101982 1574731.75 87.044594 159037152.0 92.548401 2847967.5 92.555092 2104871.5 104.07093 79257880.0 111.05188 915734.5625 144.294907 906042.125 154.122589 1100640.625 172.076126 1067102.875 172.093491 2111528.5 172.10231 6599193.5 172.108444 5365900.0 172.132965 911270208.0 172.157578 5253640.0 172.163681 6827122.5 172.172577 1882080.125 172.198593 1003650.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343576 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC1CCCC1 INCHI=InChI=1S/C9H17NO2/c11-9(12)6-3-7-10-8-4-1-2-5-8/h8,10H,1-7H2,(H,11,12) INCHIAUX=QMHDRYRZNTYTPB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343576 SCANS=549 57.276508 319015.90625 68.050232 943027.4375 69.034157 3712086.5 69.067581 231464.15625 69.070618 11740046.0 69.074448 405465.09375 70.466957 298621.84375 86.060608 63321820.0 86.097 11517153.0 86.145447 337095.90625 87.044594 76560536.0 92.551102 1822423.25 104.07093 41340240.0 121.448723 354830.03125 154.12265 459738.375 172.076004 494721.21875 172.093506 1292278.125 172.102219 3544509.75 172.108429 2711203.0 172.13298 460174624.0 172.157623 2547871.75 172.163818 3430096.0 172.172516 1043807.5625 172.198837 574747.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343577 PEPMASS=194.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC1CCCC1 INCHI=InChI=1S/C9H17NO2/c11-9(12)6-3-7-10-8-4-1-2-5-8/h8,10H,1-7H2,(H,11,12) INCHIAUX=QMHDRYRZNTYTPB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343577 SCANS=550 50.39381 1510.508057 52.50901 1741.574219 52.587791 1640.702881 59.09864 1485.404541 66.277023 1984.633667 71.168282 1600.181885 71.431023 1883.50769 83.060783 2457.40918 83.413696 2029.690918 91.054626 7250.210449 92.553543 2103.612793 95.060783 203347.765625 95.077499 3041.467285 96.164757 1986.119385 97.130493 2073.293701 100.076027 31828.496094 103.71344 1896.534912 105.069969 5214.591797 107.056374 2053.619629 109.018669 4522.302246 109.026222 112726.859375 112.07589 6179.936035 112.086906 2843.485596 112.11232 11115.834961 115.571053 1988.000366 121.064934 6683.222168 126.834297 2405.35376 135.043549 9238.444336 138.072479 1751.242432 140.134918 2256.019043 148.112061 14540.52832 176.104462 29514.498047 176.118378 21154.59375 177.125961 2336.420898 194.080444 6315.298828 194.091553 11546.702148 194.115509 122253.8125 194.128998 1531052.5 194.164719 74026.445312 212.125809 2209.566406 212.775009 1937.784912 END IONS BEGIN IONS TITLE=CCMSLIB00016343578 PEPMASS=180.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1nc(CCNC2CCCC2)c[nH]1 INCHI=InChI=1S/C10H17N3/c1-2-4-9(3-1)12-6-5-10-7-11-8-13-10/h7-9,12H,1-6H2,(H,11,13) INCHIAUX=NTMOBSXUVIRPPC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343578 SCANS=551 58.772701 582022.5625 68.049927 651988.8125 69.070557 2638460.75 83.060951 47654432.0 83.065399 699984.25 84.094994 725625.9375 86.096992 1142668.5 87.410316 574341.0 92.551788 2384492.75 93.632179 640239.1875 95.060783 31451028.0 95.065811 513897.90625 98.096832 25611516.0 105.750412 650376.875 112.08712 31640606.0 115.510933 627646.25 136.112198 1106645.75 142.028427 617667.9375 178.133957 1999246.25 180.107162 916872.3125 180.116577 2397506.75 180.149261 368286208.0 180.174713 1605748.5 180.18222 2349481.75 180.191422 1232745.25 184.557739 658939.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343579 PEPMASS=180.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1nc(CCNC2CCCC2)c[nH]1 INCHI=InChI=1S/C10H17N3/c1-2-4-9(3-1)12-6-5-10-7-11-8-13-10/h7-9,12H,1-6H2,(H,11,13) INCHIAUX=NTMOBSXUVIRPPC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343579 SCANS=552 61.17437 218530.46875 65.077652 213952.171875 69.070557 3113124.0 69.073921 278148.09375 83.060966 60962408.0 86.097054 1951091.5 86.613373 266287.59375 92.549889 1248483.125 92.555969 502365.09375 95.060829 48097792.0 98.09684 30519180.0 98.103493 717474.375 112.087189 51636148.0 136.112228 543945.75 139.555893 346665.125 162.730667 252221.875 178.133575 3355196.25 178.986145 308296.03125 180.079498 611550.25 180.097687 714022.5625 180.106628 1289702.0 180.116318 3755147.0 180.12294 3047541.75 180.149353 561314432.0 180.175461 2732394.75 180.182373 4221945.5 180.191635 1371914.625 180.201019 645226.75 180.210205 617647.125 181.326111 272453.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343580 PEPMASS=202.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1nc(CCNC2CCCC2)c[nH]1 INCHI=InChI=1S/C10H17N3/c1-2-4-9(3-1)12-6-5-10-7-11-8-13-10/h7-9,12H,1-6H2,(H,11,13) INCHIAUX=NTMOBSXUVIRPPC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343580 SCANS=553 50.521648 29750.136719 50.828819 4667.320801 52.532509 4417.509766 54.03511 6687.910645 56.047489 11505.191406 56.050308 302383.78125 56.409161 5683.038086 63.22868 5406.161621 67.051376 12295.753906 67.054962 241190.625 67.588676 4843.87793 69.070549 47277.113281 73.011261 66610.585938 74.024193 67175.867188 74.060738 156047.4375 77.548431 5239.404785 79.054863 21918.769531 81.070557 28599.808594 82.065979 12688.688477 83.060623 10474.936523 83.073624 25973.279297 84.044899 41320.914062 84.081322 531531.375 84.68029 5541.904297 85.028717 14988.666016 85.065361 13754.705078 86.060287 6806.196289 88.021927 32781.363281 90.033546 4323.754883 90.037666 225052.546875 91.054733 23266.925781 92.550926 10176.520508 95.073341 7067.427246 96.081238 10996.957031 97.011429 7009.707031 100.039673 68589.5 101.042183 50910.355469 102.055267 1567358.375 105.07016 19892.179688 110.096649 50864.734375 113.034111 11859.236328 113.042168 317259.28125 115.041008 10463.287109 115.057747 2088020.375 118.032242 18999.410156 119.015961 7470.444824 120.080933 8125.741211 122.096771 29409.71875 132.064804 6481.165039 134.026749 89341.765625 139.046188 16412.488281 139.057388 763670.875 142.086212 14603.342773 144.080597 1251837.0 156.057816 18229.154297 156.083969 3080697.5 161.079391 7758.730957 161.106812 44589.007812 167.052383 26948.6875 168.101898 48405.144531 184.078796 1411428.25 185.046188 13004.269531 185.062881 323292.40625 200.709335 10796.102539 202.027313 21068.574219 202.038574 29858.630859 202.050323 80959.476562 202.089386 12484598.0 202.130112 1707089.25 202.163406 10250.101562 202.170563 22760.818359 203.483871 8359.928711 END IONS BEGIN IONS TITLE=CCMSLIB00016343581 PEPMASS=202.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1nc(CCNC2CCCC2)c[nH]1 INCHI=InChI=1S/C10H17N3/c1-2-4-9(3-1)12-6-5-10-7-11-8-13-10/h7-9,12H,1-6H2,(H,11,13) INCHIAUX=NTMOBSXUVIRPPC-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343581 SCANS=554 50.532799 1688.515259 55.3036 1471.307251 55.501888 1480.189453 56.050301 2131.087646 66.29998 1689.771606 71.982758 10296.191406 83.060822 8628.918945 84.081093 4138.015137 90.977493 2230.44873 91.054787 11375.673828 92.550949 7583.918945 102.055099 10971.821289 113.042442 2954.934814 115.057953 17725.855469 120.080513 2555.068359 133.069244 2547.625488 134.069778 5972.44873 135.037476 1685.602661 139.057297 8399.71582 144.080444 11886.737305 147.071182 1933.991333 156.084091 27397.144531 157.157883 2074.48999 162.169983 2243.383789 167.107971 2367.283936 184.078659 11137.166016 202.090714 127145.679688 202.131287 1307659.25 202.162735 6751.978516 202.170349 9259.917969 202.181503 3592.901367 202.214432 2085.89917 END IONS BEGIN IONS TITLE=CCMSLIB00016343582 PEPMASS=257.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC1CCCC1 INCHI=InChI=1S/C12H24N4O2/c13-10(11(17)18)7-3-4-8-15-12(14)16-9-5-1-2-6-9/h9-10H,1-8,13H2,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=SGDMHVICTDREAC-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343582 SCANS=555 59.86528 41751.371094 60.056412 215846.3125 63.50845 37024.398438 64.297958 168124.328125 69.07093 177769.3125 70.285927 33195.453125 73.064346 87242.632812 84.081337 4956459.0 84.085327 78904.921875 85.018967 44282.085938 85.065269 192994.40625 86.096962 2623325.75 86.101196 42268.402344 87.90033 40479.207031 88.58979 43536.3125 90.379517 43036.398438 92.549294 88412.921875 92.554283 43794.476562 99.092171 143500.421875 101.095016 96511.578125 102.09169 95453.476562 111.09198 523504.8125 112.07592 612703.5625 115.681458 40163.46875 124.086647 61028.15625 126.102623 3011283.75 126.109787 50275.992188 127.086571 1554603.25 127.096123 46456.410156 128.11821 4050116.5 128.125473 79551.992188 129.102142 1489656.375 130.086182 2353432.75 130.094193 28968.818359 136.087097 322952.71875 144.089615 147800.578125 144.112991 23241232.0 144.131027 99112.757812 144.136581 188668.703125 145.144592 44703.210938 152.143417 509562.1875 154.097305 1242208.125 154.158813 4069139.0 154.172028 95586.117188 155.081192 167223.265625 156.11377 43640.332031 160.107895 53797.402344 162.126053 49835.488281 169.169144 116417.015625 171.185562 161287.46875 172.107819 2220559.0 179.154434 230716.03125 180.138306 123192.953125 188.127289 199510.234375 189.134125 462613.71875 194.165192 464571.125 195.149704 50629.234375 196.180771 928247.0 197.164688 3532542.25 198.13002 96926.007812 198.14856 2249445.25 211.191589 77734.890625 213.207092 1181315.25 215.174774 474152.375 216.066162 118873.21875 221.175766 289308.21875 239.186768 483246.84375 240.170288 3250678.5 255.214569 53592.179688 257.077728 73845.296875 257.107239 110461.398438 257.140411 399557.0625 257.196747 69327712.0 257.240143 327387.09375 257.253357 486565.28125 257.269501 199361.75 257.301544 98009.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016343583 PEPMASS=279.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC1CCCC1 INCHI=InChI=1S/C12H24N4O2/c13-10(11(17)18)7-3-4-8-15-12(14)16-9-5-1-2-6-9/h9-10H,1-8,13H2,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=SGDMHVICTDREAC-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343583 SCANS=556 53.417591 7515.533691 68.444206 7348.350098 69.373489 8027.316895 69.79335 17406.878906 71.982819 13356.164062 83.740097 7841.692383 85.018982 19451.330078 86.015251 54061.492188 92.549973 21719.226562 106.06292 39155.296875 112.653397 9138.394531 148.034348 237478.421875 149.068405 102976.765625 150.09996 41308.859375 152.068054 31931.681641 164.774826 9120.248047 166.094879 1159477.5 166.106201 21867.164062 176.079193 1467123.625 177.063126 45262.515625 191.151764 20031.044922 193.10614 19422.753906 194.0896 95238.695312 211.116287 111706.789062 216.066132 15528.246094 217.132065 10820.043945 219.147964 48657.40625 220.130447 254500.6875 233.173325 293150.5 235.188522 40510.921875 237.157288 120607.976562 238.047211 25747.933594 238.083542 66403.304688 243.157394 38001.652344 261.168091 401428.9375 261.195618 15743.553711 262.151764 204192.5 279.114349 50980.019531 279.17868 8497160.0 279.242798 47470.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016343584 PEPMASS=257.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C12H24N4O2/c13-12(14)15-8-4-3-7-10(11(17)18)16-9-5-1-2-6-9/h9-10,16H,1-8H2,(H,17,18)(H4,13,14,15)/t10-/m0/s1 INCHIAUX=VBGXVBVWKGVVOK-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343584 SCANS=557 59.86528 41751.371094 60.056412 215846.3125 63.50845 37024.398438 64.297958 168124.328125 69.07093 177769.3125 70.285927 33195.453125 73.064346 87242.632812 84.081337 4956459.0 84.085327 78904.921875 85.018967 44282.085938 85.065269 192994.40625 86.096962 2623325.75 86.101196 42268.402344 87.90033 40479.207031 88.58979 43536.3125 90.379517 43036.398438 92.549294 88412.921875 92.554283 43794.476562 99.092171 143500.421875 101.095016 96511.578125 102.09169 95453.476562 111.09198 523504.8125 112.07592 612703.5625 115.681458 40163.46875 124.086647 61028.15625 126.102623 3011283.75 126.109787 50275.992188 127.086571 1554603.25 127.096123 46456.410156 128.11821 4050116.5 128.125473 79551.992188 129.102142 1489656.375 130.086182 2353432.75 130.094193 28968.818359 136.087097 322952.71875 144.089615 147800.578125 144.112991 23241232.0 144.131027 99112.757812 144.136581 188668.703125 145.144592 44703.210938 152.143417 509562.1875 154.097305 1242208.125 154.158813 4069139.0 154.172028 95586.117188 155.081192 167223.265625 156.11377 43640.332031 160.107895 53797.402344 162.126053 49835.488281 169.169144 116417.015625 171.185562 161287.46875 172.107819 2220559.0 179.154434 230716.03125 180.138306 123192.953125 188.127289 199510.234375 189.134125 462613.71875 194.165192 464571.125 195.149704 50629.234375 196.180771 928247.0 197.164688 3532542.25 198.13002 96926.007812 198.14856 2249445.25 211.191589 77734.890625 213.207092 1181315.25 215.174774 474152.375 216.066162 118873.21875 221.175766 289308.21875 239.186768 483246.84375 240.170288 3250678.5 255.214569 53592.179688 257.077728 73845.296875 257.107239 110461.398438 257.140411 399557.0625 257.196747 69327712.0 257.240143 327387.09375 257.253357 486565.28125 257.269501 199361.75 257.301544 98009.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016343585 PEPMASS=279.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C12H24N4O2/c13-12(14)15-8-4-3-7-10(11(17)18)16-9-5-1-2-6-9/h9-10,16H,1-8H2,(H,17,18)(H4,13,14,15)/t10-/m0/s1 INCHIAUX=VBGXVBVWKGVVOK-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343585 SCANS=558 53.417591 7515.533691 68.444206 7348.350098 69.373489 8027.316895 69.79335 17406.878906 71.982819 13356.164062 83.740097 7841.692383 85.018982 19451.330078 86.015251 54061.492188 92.549973 21719.226562 106.06292 39155.296875 112.653397 9138.394531 148.034348 237478.421875 149.068405 102976.765625 150.09996 41308.859375 152.068054 31931.681641 164.774826 9120.248047 166.094879 1159477.5 166.106201 21867.164062 176.079193 1467123.625 177.063126 45262.515625 191.151764 20031.044922 193.10614 19422.753906 194.0896 95238.695312 211.116287 111706.789062 216.066132 15528.246094 217.132065 10820.043945 219.147964 48657.40625 220.130447 254500.6875 233.173325 293150.5 235.188522 40510.921875 237.157288 120607.976562 238.047211 25747.933594 238.083542 66403.304688 243.157394 38001.652344 261.168091 401428.9375 261.195618 15743.553711 262.151764 204192.5 279.114349 50980.019531 279.17868 8497160.0 279.242798 47470.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016343586 PEPMASS=200.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C1CCCC1 INCHI=InChI=1S/C10H17NO3/c12-8-5-9(10(13)14)11(6-8)7-3-1-2-4-7/h7-9,12H,1-6H2,(H,13,14) INCHIAUX=XMASQYKQVVLMBN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343586 SCANS=559 50.03146 54770.738281 54.30389 52905.15625 57.723801 46619.726562 59.419239 39470.636719 66.492432 45335.929688 68.050049 429631.40625 69.070518 518966.625 79.738289 43954.632812 86.060547 4490636.0 90.977089 327099.5625 92.550247 92599.117188 114.055038 374588.96875 132.06543 11704134.0 148.153183 53878.40625 154.122345 1453812.875 200.077118 75144.421875 200.095703 465802.375 200.127823 42179604.0 200.166397 315127.59375 208.696121 59364.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016343587 PEPMASS=222.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C1CCCC1 INCHI=InChI=1S/C10H17NO3/c12-8-5-9(10(13)14)11(6-8)7-3-1-2-4-7/h7-9,12H,1-6H2,(H,13,14) INCHIAUX=XMASQYKQVVLMBN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343587 SCANS=560 55.527142 30219.285156 65.068298 14483.598633 69.070938 14044.924805 71.978706 19083.996094 71.982803 651169.8125 76.867752 14307.613281 86.01001 17156.525391 86.015373 740106.875 86.096603 44734.257812 90.977119 1506162.5 90.981827 20367.359375 92.158897 16389.603516 92.551491 23166.017578 98.096832 38795.351562 107.455994 18984.953125 109.19339 22583.228516 119.04866 29914.425781 136.29277 16816.462891 137.05954 713699.5 146.620605 16500.521484 154.047318 36020.019531 154.122391 23982.207031 158.963898 109190.820312 176.104462 98024.976562 207.957245 99485.632812 222.064484 72228.546875 222.073715 46810.453125 222.109726 9660733.0 222.14772 718632.6875 222.168076 25264.164062 240.120041 44292.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016343588 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC1CCCC1 INCHI=InChI=1S/C14H19NO4/c16-12-6-5-9(8-13(12)17)7-11(14(18)19)15-10-3-1-2-4-10/h5-6,8,10-11,15-17H,1-4,7H2,(H,18,19) INCHIAUX=SCVJIPBXFKFSMF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343588 SCANS=561 50.437569 5041.692383 53.86657 5472.15918 61.269871 5756.559082 61.5397 5458.478027 66.533524 10914.728516 67.309914 7185.458984 69.070648 78682.421875 69.58786 5299.871094 74.024582 12804.144531 86.096977 90022.515625 91.055069 6902.420898 92.552788 23324.636719 98.096764 6104.67627 106.06559 6583.507812 107.04966 26389.558594 110.692673 5916.46875 111.044121 25619.710938 119.048973 11096.189453 134.059265 9161.179688 135.043991 493474.09375 137.060013 27042.666016 139.038849 866166.9375 142.086182 55397.578125 152.04541 16420.085938 152.070496 2473448.75 153.054108 8184.063477 163.026779 6219.470703 163.038773 236938.625 181.049332 2201251.75 198.062012 23351.314453 198.075928 1282545.5 203.106857 11747.391602 207.101059 16810.771484 220.116791 14747.662109 220.132919 740790.8125 249.112762 19812.316406 266.079224 25691.230469 266.138275 4107527.0 266.198334 24279.142578 END IONS BEGIN IONS TITLE=CCMSLIB00016343589 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC1CCCC1 INCHI=InChI=1S/C14H19NO4/c16-12-6-5-9(8-13(12)17)7-11(14(18)19)15-10-3-1-2-4-10/h5-6,8,10-11,15-17H,1-4,7H2,(H,18,19) INCHIAUX=SCVJIPBXFKFSMF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343589 SCANS=562 63.67572 2201.435791 70.612419 2440.145264 72.029449 5025.512695 92.549561 12508.450195 92.555893 5083.490723 100.28466 2880.508789 102.055008 3014.658447 102.850311 2868.487549 103.137909 2571.4375 109.565933 2691.440674 158.365143 2787.390137 162.725998 3060.027588 164.068146 7548.492188 165.076279 3934.29834 170.117371 2993.341309 174.052979 4933.348145 203.031265 16782.142578 220.056183 3856.185303 220.133789 5550.746094 242.115524 6610.558594 247.21315 3025.1604 270.109985 11788.09082 276.58548 3011.267578 288.120056 1573461.25 288.185974 9274.052734 306.131195 6372.231934 END IONS BEGIN IONS TITLE=CCMSLIB00016343590 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-8(2)7-10(11(13)14)12-9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=OLIYRYXSHCHSBB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343590 SCANS=563 50.04052 72674.023438 59.868778 30162.548828 69.067688 45483.734375 69.070602 1801553.625 69.074417 32852.679688 69.076309 36642.828125 75.027046 37309.703125 86.086166 128563.242188 86.097008 19141414.0 86.105301 94727.789062 86.107933 145746.28125 92.551643 73937.398438 114.091133 185590.875 132.101898 14264936.0 154.158905 7566712.5 165.459167 35638.585938 190.082901 37823.984375 200.125809 205366.65625 200.133209 136773.21875 200.164337 29846898.0 200.194962 174897.171875 200.202728 233757.59375 200.236038 63426.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016343591 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-8(2)7-10(11(13)14)12-9-5-3-4-6-9/h8-10,12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=OLIYRYXSHCHSBB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343591 SCANS=564 50.040649 234924.40625 50.796509 127731.734375 56.171799 128930.46875 69.066902 186220.734375 69.07058 5855714.5 83.457573 150193.265625 86.086243 263481.78125 86.09697 63942444.0 87.278801 184751.703125 92.550041 548004.25 120.722076 170212.875 132.101837 49425792.0 154.158813 25668456.0 200.125977 739764.1875 200.164246 103004408.0 200.195251 500834.59375 200.202881 719793.6875 217.695816 190937.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343592 PEPMASS=208.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C1CCCC1 INCHI=InChI=1S/C8H17NO3S/c1-9(6-7-13(10,11)12)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,10,11,12) INCHIAUX=NSAOQFTYZWSYDM-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343592 SCANS=565 52.024281 998717.375 52.442089 297990.8125 53.732761 357576.90625 57.499641 348007.09375 58.066021 4206629.5 69.070587 15303933.0 70.066368 575952.0625 96.995842 1886184.625 122.027252 5996915.0 140.008575 1095873.375 140.014954 3318938.5 140.019348 2746543.5 140.03743 428676352.0 140.05545 2245645.25 140.060196 3021199.75 208.048111 1048535.3125 208.059067 3421272.0 208.09996 465861344.0 208.131775 1934255.25 208.141495 3024055.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343593 PEPMASS=208.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C1CCCC1 INCHI=InChI=1S/C8H17NO3S/c1-9(6-7-13(10,11)12)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,10,11,12) INCHIAUX=NSAOQFTYZWSYDM-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:4779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343593 SCANS=566 58.065811 2053.507812 61.775669 1624.080078 67.822388 1607.213867 69.070572 2516.184082 92.551483 2381.279297 101.117416 2103.075195 105.070229 7547.013672 120.497398 1614.352295 135.044235 2054.118896 140.026413 2171.65918 140.037399 69139.476562 143.99614 1812.156372 162.127396 4807.577637 180.149246 2228.33252 190.12294 1640.784668 208.100113 168443.765625 208.13147 41146.949219 208.165848 2698.236084 208.182968 3327.626221 END IONS BEGIN IONS TITLE=CCMSLIB00016343594 PEPMASS=230.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C1CCCC1 INCHI=InChI=1S/C8H17NO3S/c1-9(6-7-13(10,11)12)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,10,11,12) INCHIAUX=NSAOQFTYZWSYDM-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343594 SCANS=567 50.01149 42716.078125 54.59174 45377.628906 57.519341 223750.765625 58.066071 60898.714844 65.028801 47947.507812 92.55188 91515.429688 102.055313 142591.90625 111.965508 48990.707031 112.11219 159238.875 126.127739 2282981.0 126.137009 123774.46875 130.977341 672397.75 134.382736 60518.355469 145.083954 71299.078125 154.777359 59200.261719 162.019287 16053890.0 162.047119 92551.390625 170.117081 348791.71875 180.029633 79767.601562 229.980881 76001.476562 230.033859 583857.5625 230.043594 340388.0 230.081802 85540632.0 230.119476 640953.0 230.129425 690042.375 230.142166 284913.03125 230.169601 92836.359375 248.09201 513544.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343595 PEPMASS=225.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C1CCCC1 INCHI=InChI=1S/C8H17NO3S/c1-9(6-7-13(10,11)12)8-4-2-3-5-8/h8H,2-7H2,1H3,(H,10,11,12) INCHIAUX=NSAOQFTYZWSYDM-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343595 SCANS=568 52.024139 136741.8125 58.065979 74841.296875 59.043522 24995.171875 59.074261 30841.515625 64.670303 22941.359375 69.070511 436854.875 70.066368 43188.503906 70.888863 23730.544922 72.504066 27054.394531 77.663811 22628.216797 83.013573 25984.626953 87.325523 27941.6875 92.547623 24805.681641 92.552612 46102.316406 99.105499 50263.03125 116.903061 25038.765625 122.02697 113221.71875 140.014893 104181.609375 140.037399 15046971.0 140.055237 90072.382812 140.059952 122493.351562 140.143707 122943.75 150.399612 26553.763672 208.023697 68217.234375 208.058899 357501.90625 208.067429 293232.90625 208.09996 60432092.0 208.131744 330588.34375 208.141266 404881.6875 208.152832 149552.28125 208.164505 75354.289062 208.187363 72445.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016343596 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c1-7(16-8(2)13)10(11(14)15)12-9-5-3-4-6-9/h7,9-10,12H,3-6H2,1-2H3,(H,14,15)/t7-,10+/m1/s1 INCHIAUX=OJAXQTBINJTCIM-XCBNKYQSSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343596 SCANS=569 55.339378 41881.96875 56.047531 67008.679688 56.050331 1652845.875 56.05249 44028.082031 56.860451 36925.609375 57.534031 53408.21875 58.066059 61097.121094 69.067467 37409.085938 69.070587 1598762.5 70.074013 41099.667969 74.060753 861331.375 77.391907 42728.207031 84.045036 479042.125 85.02887 58689.976562 86.097023 81754.851562 86.229568 53327.902344 92.552551 136601.140625 96.081001 63860.003906 98.06076 73983.320312 98.096848 8423013.0 99.093987 313069.21875 99.100067 4965297.0 102.055321 20910430.0 102.069344 159658.703125 116.058296 57169.25 116.070869 771851.5625 118.065514 101796.953125 119.068817 117853.507812 120.065651 3869901.75 124.112167 1288801.625 126.055458 46867.214844 126.127434 62501.898438 132.080719 465874.0625 132.296371 42806.6875 133.084015 626451.6875 142.122543 382858.0625 144.057053 93154.953125 144.065674 3425233.5 144.080811 10558553.0 145.050217 854616.3125 145.059418 65590.4375 145.084183 18887562.0 152.106781 1520374.75 162.075928 3671620.75 170.08725 241013.109375 170.117371 34253112.0 184.116531 119595.101562 184.133057 2088893.5 188.127914 2066333.5 212.127762 156952.46875 230.090698 158741.40625 230.102158 138538.046875 230.138611 23617256.0 230.173157 7891824.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343597 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c1-7(16-8(2)13)10(11(14)15)12-9-5-3-4-6-9/h7,9-10,12H,3-6H2,1-2H3,(H,14,15)/t7-,10+/m1/s1 INCHIAUX=OJAXQTBINJTCIM-XCBNKYQSSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343597 SCANS=570 56.047562 32588.714844 56.05032 684453.5625 57.034389 18815.453125 57.120701 15420.038086 57.533871 26247.742188 58.06599 19870.345703 59.02549 14904.402344 61.00856 14926.857422 67.055344 21984.701172 69.070557 645164.25 74.060677 318081.25 75.592659 16983.597656 84.044853 143680.921875 92.548607 25704.900391 92.553833 23312.265625 96.081009 34737.855469 98.060539 48875.117188 98.096703 79004.53125 102.055283 8281478.0 102.069321 67488.132812 105.070549 19451.265625 109.771294 20045.595703 116.070847 321708.0 120.065613 1614871.625 122.096527 55284.980469 124.112137 531576.75 126.054626 42369.113281 126.127388 44396.050781 142.122437 122093.484375 144.065369 1471703.875 144.079803 53841.449219 145.049652 350477.71875 145.084259 143505.890625 152.106705 603517.75 162.075821 1525068.5 170.078934 28835.324219 170.11731 14389087.0 170.147888 96598.25 184.132996 922440.0 188.127884 911244.875 188.141556 21450.912109 212.127914 78730.835938 230.138321 10836051.0 230.175201 113193.273438 230.185394 69893.179688 236.210999 21431.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016343598 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c1-7(16-8(2)13)10(11(14)15)12-9-5-3-4-6-9/h7,9-10,12H,3-6H2,1-2H3,(H,14,15)/t7-,10+/m1/s1 INCHIAUX=OJAXQTBINJTCIM-XCBNKYQSSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343598 SCANS=571 51.326321 26685.126953 56.04755 40944.609375 56.05035 1112508.25 57.034279 38192.640625 68.931068 29268.195312 69.070587 1017171.5 70.009483 31588.759766 73.772713 36972.84375 74.024658 44915.957031 74.060661 587391.375 79.767738 32961.46875 80.314072 30375.564453 84.044891 342044.34375 84.126549 29128.277344 85.028816 42027.871094 91.431679 31596.074219 92.55072 56611.246094 96.080963 56384.199219 98.060577 83891.695312 98.097061 36945.394531 102.041237 95631.671875 102.055313 13356503.0 102.069366 113345.757812 111.437103 36576.191406 116.070862 544591.1875 120.065666 2499771.0 124.112152 890303.125 126.055428 33506.71875 126.128143 64604.496094 130.374222 32701.263672 142.122391 255108.71875 144.065414 2287485.0 145.049423 580890.5625 145.084091 81782.539062 152.106857 984945.5 152.119278 48677.707031 162.061798 47447.644531 162.065643 41238.097656 162.075882 2206154.0 162.089584 79180.585938 170.078949 60225.835938 170.087128 131935.625 170.11734 21934778.0 174.091232 94173.320312 184.116394 61885.0625 184.133026 1472631.875 188.127945 1389982.125 212.128372 130637.164062 213.601257 31508.230469 229.491699 32717.251953 230.138367 14606760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343599 PEPMASS=288.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C13H21NO6/c15-11(16)5-6-12(17)20-8-7-10(13(18)19)14-9-3-1-2-4-9/h9-10,14H,1-8H2,(H,15,16)(H,18,19)/t10-/m0/s1 INCHIAUX=KLEQEBBVIKPKET-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343599 SCANS=572 52.679951 2738.303955 55.018841 3378.717041 56.050331 131064.296875 56.052422 2496.080322 57.476139 2435.769531 68.485336 3296.324707 69.067093 2617.416504 69.070534 66066.523438 69.073952 5214.099609 72.034576 9199.662109 73.029221 6673.744141 74.024338 49103.925781 74.060707 393935.09375 80.403343 2964.60791 84.044937 29371.857422 85.028664 8182.518066 92.54995 5893.470703 98.096817 12144.31543 101.023643 133348.296875 102.041237 13039.701172 102.05529 1980103.375 102.066422 12151.638672 102.069237 15483.913086 103.039391 8851.879883 119.034157 8228.912109 120.065613 950821.375 124.112122 631568.8125 126.055077 28720.566406 133.296127 3320.964355 134.026871 5304.708496 138.054718 17145.160156 142.086426 26782.091797 142.122543 57453.3125 143.401123 3574.761475 144.113144 11327.321289 152.583572 3823.932617 157.049255 4224.74707 170.08757 9882.980469 170.11731 1772470.75 174.07579 37393.820312 174.090729 8357.65332 175.097916 3974.407715 184.060165 127487.070312 188.127914 446337.0625 202.070557 113920.601562 202.086624 4343.972168 203.054535 29667.673828 206.040115 4553.371582 219.12413 3440.647949 220.081223 650310.5 242.137268 29274.742188 242.157013 3883.969482 270.171082 6066.979004 288.143524 4120222.25 288.211029 26708.802734 288.247253 37761.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343600 PEPMASS=310.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C13H21NO6/c15-11(16)5-6-12(17)20-8-7-10(13(18)19)14-9-3-1-2-4-9/h9-10,14H,1-8H2,(H,15,16)(H,18,19)/t10-/m0/s1 INCHIAUX=KLEQEBBVIKPKET-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343600 SCANS=573 77.530006 5482.545898 92.551117 3274.178223 95.010513 3893.849121 95.060722 4169.168945 98.096573 6329.387207 100.112312 6522.818848 102.05526 9093.317383 112.087051 3884.13501 113.421593 2769.611084 120.078163 7880.646973 123.005074 3090.171875 124.055054 2386.112061 124.111977 7884.756348 126.127777 26631.560547 141.015579 113670.25 141.026871 3257.292236 156.080826 3146.427002 160.075638 3238.768799 164.10495 23348.353516 165.076736 2981.969482 166.120132 7177.260254 170.11734 99473.179688 174.089172 9381.633789 178.133698 19154.28125 192.099213 605538.0 197.041824 387126.15625 199.095352 4045.082275 210.109772 164598.28125 224.051285 6201.133301 225.036774 28236.130859 242.062622 26112.240234 248.126083 5634.35791 250.115463 3432.990234 292.115051 13774.228516 310.051025 15391.004883 310.067291 12868.570312 310.125427 2454838.5 310.183655 18890.136719 310.201782 15817.793945 310.248077 6930.589844 310.285217 6521.602051 310.319031 5549.657227 312.790375 2634.749023 END IONS BEGIN IONS TITLE=CCMSLIB00016343601 PEPMASS=190.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNC2CCCC2)cc1 INCHI=InChI=1S/C13H19N/c1-2-6-12(7-3-1)10-11-14-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2 INCHIAUX=FGHWNDVNDXTOLR-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343601 SCANS=574 69.07061 2784610.75 70.935219 115139.03125 74.485168 111549.335938 77.039291 286434.15625 79.054893 265489.25 89.478256 128244.179688 92.549026 217686.5 92.554192 172621.390625 98.096786 666714.9375 102.841408 107085.976562 103.054527 130942.640625 105.051376 171411.984375 105.055733 448049.125 105.070213 65985768.0 105.081573 280778.125 105.084961 436916.46875 110.909103 112495.882812 119.085632 220187.234375 122.096519 16915010.0 125.017761 119303.0 146.095947 157064.4375 146.608871 105764.492188 166.36908 117627.570312 170.800491 156398.609375 173.132065 1873131.25 177.181671 113534.117188 190.103653 183753.765625 190.112915 260688.328125 190.123154 968170.25 190.130188 731526.625 190.158813 124488400.0 190.187286 743644.75 190.19455 795644.8125 190.204849 314785.03125 190.215057 145909.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016343602 PEPMASS=190.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNC2CCCC2)cc1 INCHI=InChI=1S/C13H19N/c1-2-6-12(7-3-1)10-11-14-13-8-4-5-9-13/h1-3,6-7,13-14H,4-5,8-11H2 INCHIAUX=FGHWNDVNDXTOLR-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343602 SCANS=575 51.02396 964359.875 54.593979 968900.75 63.473919 1033463.9375 64.01841 1067509.25 69.067093 2526948.25 69.07061 29948012.0 69.074463 1376657.875 77.03894 1934753.0 79.054893 2318613.5 79.505287 1269757.25 92.54982 2490105.5 98.096786 7800595.0 103.055023 2210939.0 105.055687 4911442.0 105.070168 755724800.0 105.081497 3726504.75 105.084877 4698917.0 119.085617 1849657.75 120.080421 1861500.875 122.096489 185153392.0 146.096252 3009943.75 173.132019 19411652.0 190.102783 2208893.75 190.123077 8772661.0 190.130188 7489394.0 190.158752 1215715840.0 190.187347 5617176.5 190.194565 8694008.0 190.204895 3209659.5 197.762329 1322548.125 203.299286 1408767.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343603 PEPMASS=245.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNC3CCCC3)c2c1 INCHI=InChI=1S/C15H20N2O/c18-13-5-6-15-14(9-13)11(10-17-15)7-8-16-12-3-1-2-4-12/h5-6,9-10,12,16-18H,1-4,7-8H2 INCHIAUX=ONHSLFSEGAGPTN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343603 SCANS=576 55.194279 343492.375 55.568649 337340.125 66.671249 354022.375 69.070702 1182693.375 74.151939 407912.90625 74.77533 381709.09375 78.253471 364330.25 88.245399 407899.90625 92.551567 601245.25 94.498787 429566.0625 97.678482 388144.0 98.09684 124284232.0 112.11232 605279.4375 115.054543 1436166.375 117.057693 893584.5625 118.351624 444962.71875 132.080841 2749317.5 133.063965 712099.875 134.05983 4449701.5 139.106354 431853.6875 148.063141 516614.40625 148.075516 21170602.0 160.047775 2822409.25 160.053726 2244973.5 160.075516 473424096.0 160.09729 3304242.5 160.103226 3094771.75 160.110718 1158670.625 175.962723 464037.1875 245.164459 124514640.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343604 PEPMASS=216.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC1CCCC1 INCHI=InChI=1S/C7H15NO3S/c9-12(10,11)6-5-8-7-3-1-2-4-7/h7-8H,1-6H2,(H,9,10,11) INCHIAUX=ATJAONBLORCPED-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343604 SCANS=577 54.0159 7862.606445 60.334942 3231.393311 61.348869 3751.007324 71.982788 655460.0 73.662064 3842.562988 81.034157 28678.900391 83.060944 6924.935059 85.014923 7634.077637 85.019058 483690.03125 86.011383 10168.258789 86.015404 505680.125 90.919746 4449.864258 90.977142 195160.734375 91.271652 3648.484375 92.552094 9018.769531 104.80349 4866.296875 107.695236 4299.511719 112.112297 14618.416016 130.977341 32274.976562 134.094986 7640.962402 135.032684 4176.82666 144.52327 4546.391113 147.99147 12446.999023 147.994858 14414.760742 148.003738 821198.75 148.033844 88951.53125 148.09668 5190.994141 149.161499 4748.320312 161.317825 3765.224121 168.938889 4113.900391 177.071732 9781.836914 177.577438 5259.54541 214.54184 5274.638672 216.023529 29020.65625 216.066269 3826768.75 216.092834 12659.890625 216.100525 53329.84375 216.13588 5153.957031 216.148102 22026.279297 234.075943 23978.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016343605 PEPMASS=229.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNC3CCCC3)c[nH]c2c1 INCHI=InChI=1S/C15H20N2/c1-2-6-13(5-1)16-10-9-12-11-17-15-8-4-3-7-14(12)15/h3-4,7-8,11,13,16-17H,1-2,5-6,9-10H2 INCHIAUX=NCWRXLLABANDBN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343605 SCANS=578 54.50198 216957.859375 56.463131 174462.0625 56.94017 182492.296875 57.2915 209158.0 61.63158 197594.09375 65.1968 214590.625 69.070587 995551.0 70.623718 205925.796875 79.195953 231131.1875 82.542267 201223.390625 86.097198 365241.8125 92.548538 300050.03125 92.553368 461284.40625 98.080009 331041.1875 98.083656 740301.625 98.096832 130113472.0 98.106934 612254.0625 98.110069 1059737.75 100.011932 262903.96875 112.112373 476956.0625 112.777817 279838.3125 117.069923 587190.3125 118.065193 2273770.5 132.080719 9382034.0 143.071884 342941.0 143.247131 286091.65625 144.050354 727876.3125 144.057083 1896566.375 144.061813 1469800.75 144.080643 282472064.0 144.099442 1927871.5 144.104141 2161527.25 144.111038 621052.6875 144.124893 584746.75 150.786819 315758.75 229.169632 67233576.0 240.318787 277480.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016343606 PEPMASS=229.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNC3CCCC3)c[nH]c2c1 INCHI=InChI=1S/C15H20N2/c1-2-6-13(5-1)16-10-9-12-11-17-15-8-4-3-7-14(12)15/h3-4,7-8,11,13,16-17H,1-2,5-6,9-10H2 INCHIAUX=NCWRXLLABANDBN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343606 SCANS=579 52.47773 71260.484375 66.650574 81439.835938 67.980492 91216.125 69.070633 312691.28125 69.073997 94033.132812 70.649712 92844.195312 88.453491 102833.578125 92.551651 276675.53125 98.083687 300348.46875 98.096817 42376228.0 98.107613 139691.046875 98.110123 341262.65625 117.070091 106846.25 118.064903 747539.9375 132.080719 3298291.75 132.088272 87133.945312 142.472672 110343.625 143.073318 114377.140625 144.050385 283513.3125 144.057236 602006.25 144.06221 600620.4375 144.080627 92768760.0 144.09964 407201.40625 144.104385 655275.0 144.117401 141601.734375 179.935867 114874.421875 229.169601 27895644.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343607 PEPMASS=229.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNC3CCCC3)c[nH]c2c1 INCHI=InChI=1S/C15H20N2/c1-2-6-13(5-1)16-10-9-12-11-17-15-8-4-3-7-14(12)15/h3-4,7-8,11,13,16-17H,1-2,5-6,9-10H2 INCHIAUX=NCWRXLLABANDBN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:4774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343607 SCANS=580 92.550407 3281.365723 98.09687 39935.097656 119.157204 1844.638428 119.975342 3549.351074 132.080688 4144.181152 144.080673 105858.820312 144.0923 2782.709717 146.978027 2345.286133 161.038132 3460.371826 163.965149 4962.975586 164.966476 6492.633301 229.09935 4448.080566 229.170364 10256.021484 229.271469 8518.294922 230.4039 2326.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016343608 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCC2)cc1 INCHI=InChI=1S/C13H19NO/c15-13-7-5-11(6-8-13)9-10-14-12-3-1-2-4-12/h5-8,12,14-15H,1-4,9-10H2 INCHIAUX=DAWLJOOHNYUPKY-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343608 SCANS=581 51.5378 132440.859375 51.57547 67166.84375 58.356579 79653.921875 65.039337 92879.335938 69.070702 675548.0625 77.039436 244394.640625 86.09697 5286585.5 86.101227 72481.234375 86.102524 92941.921875 90.037651 326406.5 91.05455 403898.21875 92.550133 131235.109375 93.070267 1005524.75 95.049469 117739.078125 103.054314 472945.125 105.070007 1054397.0 120.080902 163324.171875 120.519882 105492.476562 121.031036 159463.59375 121.046516 840139.1875 121.050751 377346.40625 121.06488 118408248.0 121.082909 762135.0625 121.088463 384622.90625 121.103523 128245.828125 123.258324 85139.375 136.043076 208458.875 138.091171 1544341.625 155.705338 94169.460938 182.474106 102937.0625 188.14325 1347048.375 189.126968 1007416.3125 206.101486 192779.734375 206.153656 82505160.0 206.193405 581861.3125 206.20546 203651.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016343609 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCC2)cc1 INCHI=InChI=1S/C13H19NO/c15-13-7-5-11(6-8-13)9-10-14-12-3-1-2-4-12/h5-8,12,14-15H,1-4,9-10H2 INCHIAUX=DAWLJOOHNYUPKY-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch2_P2_E1.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343609 SCANS=582 51.537762 1841098.75 53.560471 763704.875 63.023991 636699.75 66.531593 691229.0 69.070671 5025818.0 73.692101 763194.5 75.561012 725306.8125 77.039337 1654696.125 80.459557 643154.1875 86.09166 1649282.375 86.096977 40908528.0 86.101143 608512.0625 91.05455 3461069.25 92.549187 1597429.5 93.070396 8222418.5 98.096748 1443609.5 103.054237 4724032.0 105.069977 2103005.25 121.064888 911108864.0 121.079193 6618771.0 121.083 6932868.5 121.087914 2013596.375 121.098518 1553954.875 136.075928 741471.125 138.091171 13328020.0 188.143173 2087939.625 189.127136 7675165.0 206.101669 1800188.75 206.113083 4429908.0 206.153687 663113280.0 206.185669 4898061.5 206.193817 5183006.0 206.205017 1806526.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343610 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C21H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-21(2,3)20(23)24/h22H,4-19H2,1-3H3,(H,23,24) INCHIAUX=LAGOBTRJNQPTOJ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343610 SCANS=583 57.070919 16980.578125 58.06601 44850.359375 68.146622 2299.113525 71.086258 32800.847656 72.081383 5045.654297 74.081429 4247.003906 76.07634 4891.341797 85.101723 24493.021484 85.58252 8325.018555 86.055313 3073.927734 86.060593 81711.171875 87.044571 57202.929688 104.070808 41650.179688 136.075348 4886.227051 182.758331 2959.00415 217.629654 2839.930176 256.299286 58551.484375 256.324921 3807.55957 269.304138 2916.017578 269.921265 3111.705566 282.313873 4896.669434 296.242645 4925.513672 296.262146 11414.246094 296.330688 2027381.25 296.384613 7619.294434 296.400909 14673.760742 297.332764 4025.181885 324.325562 26588.898438 324.359955 6756.539551 325.328857 14522.925781 325.363678 6117.81543 342.224121 7956.616211 342.249542 20189.378906 342.266571 12025.865234 342.335907 3097418.75 342.371307 250069.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016343611 PEPMASS=368.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C23H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-23(22(25)26)19-16-17-20-23/h24H,2-21H2,1H3,(H,25,26) INCHIAUX=DUWSENDUMLZDBH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343611 SCANS=584 50.266708 8677.916992 57.07103 45764.90625 57.073059 10090.125 66.185448 7269.436523 67.055077 11685.317383 71.086273 87983.835938 76.051224 7953.791992 80.585167 21383.654297 84.081367 398857.0 85.101753 60894.214844 92.086273 16689.898438 92.550751 33334.859375 97.07653 22166.396484 98.079697 16474.570312 98.096786 28033.158203 114.091362 19896.326172 116.692123 8877.46582 126.127724 57004.433594 130.085968 105285.757812 166.406464 10535.865234 231.771301 10586.376953 244.263077 31579.076172 256.299683 288768.8125 310.346252 12241.22168 312.166595 10131.360352 322.222015 15199.983398 322.267212 85716.164062 322.283417 59646.050781 322.346344 13184686.0 322.409332 84437.265625 322.424957 100745.140625 322.44751 29400.580078 322.46933 15336.828125 350.341125 100806.34375 368.255249 59342.296875 368.351715 10901166.0 368.449371 75814.164062 369.383972 62274.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016343612 PEPMASS=368.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C23H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-23(22(25)26)19-16-17-20-23/h24H,2-21H2,1H3,(H,25,26) INCHIAUX=DUWSENDUMLZDBH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343612 SCANS=585 54.889408 2590.332275 57.0704 19794.580078 57.700378 2687.804688 67.054947 5385.040039 71.086281 29844.433594 80.584686 9304.393555 84.081367 165773.546875 85.101761 22899.363281 90.720779 3466.143311 92.085854 8120.911621 92.552094 7823.762695 98.096382 9635.374023 99.117119 3081.349609 112.07563 4776.177246 114.091103 10276.22168 126.091454 3015.375732 126.119469 5190.268555 126.12764 35078.609375 130.085953 36054.21875 195.7211 3111.601807 244.262436 8949.294922 256.299591 100441.203125 310.345978 7845.42334 322.267273 31764.621094 322.28421 21239.712891 322.346252 4872799.5 322.409271 29424.849609 322.425385 35354.074219 322.447327 10683.726562 322.469299 6316.705078 333.698547 3588.915527 350.341095 36303.394531 368.25589 26347.791016 368.351746 3896261.5 368.449493 25084.003906 369.382629 34967.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016343613 PEPMASS=360.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C20H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18-24)20(22)23/h19,21,24H,2-18H2,1H3,(H,22,23) INCHIAUX=RWZUSAZPKQEKNP-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343613 SCANS=586 56.050209 51678.125 56.801899 45939.023438 57.07077 1828958.875 58.995838 625815.6875 62.07452 42481.066406 64.887367 45429.597656 69.070534 80619.671875 70.065804 121027.140625 71.086258 2095875.125 75.026817 66405.921875 76.022247 1113210.25 78.57029 72043.3125 85.101723 1877975.625 86.990501 1385337.75 88.039581 250113.265625 90.037727 1147019.25 90.071342 105295.664062 92.547813 143246.265625 92.554321 215054.609375 93.620461 59385.019531 97.101486 63325.597656 99.117119 96067.007812 101.980698 54379.972656 105.000778 1645181.75 108.024567 44361.40625 109.734528 50684.035156 122.0271 1517071.375 127.865227 47877.929688 152.758835 47070.570312 180.629364 53173.90625 218.601913 53938.15625 254.284042 144175.5 256.299469 13126829.0 266.285126 96985.46875 268.299316 1500850.75 280.299835 419270.53125 288.271698 133642.484375 314.211945 170744.5 314.287048 22401006.0 326.265564 69526.9375 326.304871 1695944.5 326.345398 62661.167969 329.892273 56005.832031 342.282806 137368.515625 360.198822 348200.625 360.292511 60321204.0 360.365723 216417.796875 360.38678 363992.59375 360.493134 82844.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343614 PEPMASS=360.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C20H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18-24)20(22)23/h19,21,24H,2-18H2,1H3,(H,22,23) INCHIAUX=RWZUSAZPKQEKNP-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343614 SCANS=587 50.065948 2067.321533 51.429352 1927.991577 54.251999 2003.729736 54.33334 2209.912109 57.07077 45949.53125 58.995861 14454.108398 70.065651 4374.346191 71.086304 55364.433594 75.026619 9028.186523 76.02227 24466.539062 80.482613 2330.454346 85.101738 47387.046875 86.990509 33929.464844 88.039558 6389.332031 90.03788 19765.962891 90.071861 3479.036133 92.053146 3538.528564 92.553131 8567.619141 99.11721 2542.586426 99.448273 2433.400635 104.994637 3740.576416 105.000839 41633.835938 109.07589 7800.979492 121.064461 3147.062988 122.027077 46750.738281 131.116562 3247.069336 163.21312 2866.183105 167.260162 2761.362305 213.151291 3633.093994 222.827545 2926.392578 250.588898 2974.743164 256.299469 350577.84375 268.299438 38603.273438 280.301208 12680.329102 288.272125 3288.026123 314.287109 601081.4375 326.305145 46271.121094 333.208557 5473.908203 344.827759 2776.875732 360.201111 8566.821289 360.292603 1749659.5 360.328613 45853.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016343615 PEPMASS=360.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C20H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18-24)20(22)23/h19,21,24H,2-18H2,1H3,(H,22,23) INCHIAUX=RWZUSAZPKQEKNP-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343615 SCANS=588 51.87516 46147.058594 53.876419 54657.660156 56.05027 57876.847656 57.070808 1821050.0 58.99588 665838.1875 61.260792 60931.398438 69.070473 63639.105469 70.030083 56732.035156 70.065643 103747.382812 71.086304 2149458.5 76.022301 1065768.875 78.57058 58433.480469 78.807121 50433.113281 78.900513 61975.226562 81.069527 58466.867188 84.103302 59591.226562 85.101753 1726712.625 86.990532 1420182.875 88.039711 145418.671875 90.032562 76466.171875 90.03772 1126694.25 90.071083 114194.578125 91.452492 59040.074219 92.550011 117222.328125 99.117149 115357.585938 105.000839 1907214.75 108.761253 56531.722656 110.719109 59592.324219 122.018379 108964.234375 122.027122 1699880.875 137.184601 51918.324219 168.653687 60852.394531 221.589828 58893.347656 254.282867 144443.765625 256.2995 13039292.0 268.299286 1455286.875 280.299805 402534.625 288.270844 90191.15625 314.212067 144616.609375 314.287109 23797190.0 326.304413 1812087.875 360.198944 376794.0625 360.292572 67323328.0 360.386871 432739.625 382.831787 68805.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016343616 PEPMASS=360.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C20H41NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18-24)20(22)23/h19,21,24H,2-18H2,1H3,(H,22,23) INCHIAUX=RWZUSAZPKQEKNP-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343616 SCANS=589 57.068321 2246.156494 57.070721 16339.84375 58.995708 3882.631592 61.651859 2325.818604 71.086166 21723.685547 71.398987 2460.8479 76.022133 7672.757812 81.070641 2752.656494 85.10186 12056.855469 85.105972 2115.062256 86.990356 8768.550781 88.095284 2301.481934 90.03759 8230.191406 92.549263 2697.063232 92.55394 2647.423096 95.086182 2773.333252 105.001129 11287.172852 105.03376 13850.810547 109.10141 3100.376953 122.027077 9733.254883 123.080093 2772.332031 129.661255 2475.830566 135.116928 2616.426025 163.06189 3930.925537 163.075119 54563.738281 168.620605 2475.143555 254.283875 2430.269287 256.299469 90513.039062 256.320221 1490.560669 268.299774 9258.892578 271.167145 3136.584717 296.329224 10922.538086 307.188324 2836.317627 314.287018 166479.71875 326.303009 12116.326172 360.292389 350073.4375 360.590118 2413.789551 END IONS BEGIN IONS TITLE=CCMSLIB00016343617 PEPMASS=479.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Heptadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C23H46N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-21(23(28)29)19-31-30-18-20(24)22(26)27/h20-21,25H,2-19,24H2,1H3,(H,26,27)(H,28,29)/t20-,21?/m0/s1 INCHIAUX=BIERYGWPQVESPF-BGERDNNASA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343617 SCANS=590 53.25227 3559.380371 53.254951 31725.583984 55.055092 4393.897461 56.050152 2985.442383 57.070621 8266.053711 60.045029 7396.840332 69.070671 22557.263672 71.086082 13442.563477 74.006416 8419.016602 74.024452 17298.992188 76.022057 5132.523438 81.070198 3573.623291 83.081909 3231.412598 83.086067 36989.535156 85.101639 11899.707031 86.990158 6831.953613 87.026367 3179.724121 88.021759 12934.71875 88.039833 75202.664062 89.567833 5055.933594 90.037498 5964.206543 92.548248 12279.363281 92.554817 9756.680664 95.085701 4311.394531 97.10173 38381.933594 102.33316 2875.421875 104.670502 2990.493164 105.000481 11720.545898 111.117249 14824.054688 114.091087 3726.352539 118.296478 2690.8125 120.011543 47496.828125 122.026756 12480.589844 128.455231 2813.669922 131.117615 8254.204102 134.026855 9211.110352 136.972488 3670.493164 151.983261 78409.242188 153.099869 26440.048828 153.999084 5474.197754 174.013855 6009.278809 205.993271 4017.604492 224.005051 8394.68457 252.267838 8018.32959 254.283905 568296.9375 256.299469 80683.21875 266.283417 34139.714844 278.283844 11822.30957 280.299591 10796.488281 282.315002 4344.420898 284.1745 4133.463867 286.257202 4859.646973 310.347046 4479.842773 312.272491 172378.15625 314.286469 12639.320312 324.29007 7710.479492 326.305023 107477.617188 327.372559 3568.606201 330.281921 8135.26709 346.278717 6792.782227 358.276855 1329102.5 359.28064 5421.078125 360.29245 10519.34082 392.264526 69566.007812 462.27124 4398.216797 479.2966 547820.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016343618 PEPMASS=479.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Heptadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C23H46N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-21(23(28)29)19-31-30-18-20(24)22(26)27/h20-21,25H,2-19,24H2,1H3,(H,26,27)(H,28,29)/t20?,21-/m0/s1 INCHIAUX=BIERYGWPQVESPF-LBAQZLPGSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343618 SCANS=591 53.25227 3559.380371 53.254951 31725.583984 55.055092 4393.897461 56.050152 2985.442383 57.070621 8266.053711 60.045029 7396.840332 69.070671 22557.263672 71.086082 13442.563477 74.006416 8419.016602 74.024452 17298.992188 76.022057 5132.523438 81.070198 3573.623291 83.081909 3231.412598 83.086067 36989.535156 85.101639 11899.707031 86.990158 6831.953613 87.026367 3179.724121 88.021759 12934.71875 88.039833 75202.664062 89.567833 5055.933594 90.037498 5964.206543 92.548248 12279.363281 92.554817 9756.680664 95.085701 4311.394531 97.10173 38381.933594 102.33316 2875.421875 104.670502 2990.493164 105.000481 11720.545898 111.117249 14824.054688 114.091087 3726.352539 118.296478 2690.8125 120.011543 47496.828125 122.026756 12480.589844 128.455231 2813.669922 131.117615 8254.204102 134.026855 9211.110352 136.972488 3670.493164 151.983261 78409.242188 153.099869 26440.048828 153.999084 5474.197754 174.013855 6009.278809 205.993271 4017.604492 224.005051 8394.68457 252.267838 8018.32959 254.283905 568296.9375 256.299469 80683.21875 266.283417 34139.714844 278.283844 11822.30957 280.299591 10796.488281 282.315002 4344.420898 284.1745 4133.463867 286.257202 4859.646973 310.347046 4479.842773 312.272491 172378.15625 314.286469 12639.320312 324.29007 7710.479492 326.305023 107477.617188 327.372559 3568.606201 330.281921 8135.26709 346.278717 6792.782227 358.276855 1329102.5 359.28064 5421.078125 360.29245 10519.34082 392.264526 69566.007812 462.27124 4398.216797 479.2966 547820.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016343619 PEPMASS=313.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C20H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21/h22H,2-21H2,1H3 INCHIAUX=KSTBCRYHGOWRJG-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343619 SCANS=592 57.068989 255505.828125 57.071331 190940.359375 58.066021 9772647.0 58.068951 455133.4375 61.134892 139540.71875 70.066856 141122.953125 71.086632 178003.0 72.081459 1286906.5 74.08139 419547.65625 78.337769 485563.25 92.552902 277848.6875 135.521606 163753.984375 167.506927 158053.609375 221.721542 154719.921875 256.299347 1795243.5 268.299469 4687359.5 280.358459 183328.8125 282.315369 345639.3125 296.223053 245680.5625 296.261475 1195449.375 296.330841 187152960.0 296.384827 999097.5 296.400604 1239327.5 313.280792 1402992.125 313.298431 916817.5625 313.357178 213768800.0 313.432953 1388230.75 313.453369 444788.3125 335.661072 179173.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343620 PEPMASS=313.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C20H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21/h22H,2-21H2,1H3 INCHIAUX=KSTBCRYHGOWRJG-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343620 SCANS=593 54.434299 1942.666382 58.065868 4058.833984 67.054939 2189.126709 91.054764 13722.695312 92.550323 2602.125977 95.085693 3953.581055 97.064903 2348.615234 98.984467 3967.751709 102.945107 2356.812988 109.101257 2551.632324 110.43396 2262.414551 114.484596 2089.260742 123.116699 2452.916992 137.095505 2444.195312 149.022995 9641.179688 149.132141 2205.978516 157.874435 1983.764404 209.890076 2349.259766 235.87056 3180.860107 254.032516 2387.220947 260.341736 2119.33667 263.865082 3539.763672 267.895508 4721.64209 268.299164 3008.108154 277.215485 5144.109863 290.913086 2977.222168 295.226593 6161.532715 296.330627 114353.265625 313.357208 165785.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016343621 PEPMASS=441.416 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C25H52N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-29(3)25(27-2)28-21-19-20-23(26)24(30)31/h23H,4-22,26H2,1-3H3,(H,27,28)(H,30,31)/t23-/m0/s1 INCHIAUX=ONQLFJHEKPHURN-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343621 SCANS=594 70.062042 87046.367188 70.065903 2670386.25 71.061043 562790.9375 72.044884 114780.328125 72.081421 499900.09375 84.081497 228371.59375 85.101982 130053.734375 88.076332 131507.703125 88.087479 13543709.0 92.550743 317854.125 97.076393 365195.0 98.060593 262883.34375 106.3134 72909.273438 110.352013 129126.78125 113.071274 1470605.125 116.070709 860735.375 128.070847 138830.140625 135.518967 71130.859375 140.117874 174212.28125 141.06604 156861.640625 141.102295 705475.0625 142.133972 1386538.625 158.128647 9727484.0 168.1129 172003.5 186.12352 1011438.5 256.299713 1166960.375 295.980743 70544.007812 308.330688 11982171.0 310.346313 17068200.0 318.307983 74183.242188 326.342041 109668.429688 335.342163 373801.03125 336.325562 196720.46875 350.351105 195866.359375 351.336517 407021.125 352.322235 181309.703125 352.367981 3059467.5 353.351837 2316908.5 354.138641 75884.523438 354.24646 125218.28125 354.336151 24444432.0 379.331451 165343.484375 396.280518 89285.507812 396.358154 4374948.0 396.400452 60765.792969 397.426147 1271418.375 423.404205 262722.8125 441.415771 62804616.0 441.465363 985793.6875 441.541931 452193.59375 441.576538 167526.703125 441.649567 120390.5625 453.73233 87537.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016343622 PEPMASS=441.416 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C25H52N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-23(24(30)31)20-19-22-29-25(26-2)27-3/h23,28H,4-22H2,1-3H3,(H,30,31)(H2,26,27,29)/t23-/m0/s1 INCHIAUX=UWKZSBNBJIWOAL-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343622 SCANS=595 70.062042 87046.367188 70.065903 2670386.25 71.061043 562790.9375 72.044884 114780.328125 72.081421 499900.09375 84.081497 228371.59375 85.101982 130053.734375 88.076332 131507.703125 88.087479 13543709.0 92.550743 317854.125 97.076393 365195.0 98.060593 262883.34375 106.3134 72909.273438 110.352013 129126.78125 113.071274 1470605.125 116.070709 860735.375 128.070847 138830.140625 135.518967 71130.859375 140.117874 174212.28125 141.06604 156861.640625 141.102295 705475.0625 142.133972 1386538.625 158.128647 9727484.0 168.1129 172003.5 186.12352 1011438.5 256.299713 1166960.375 295.980743 70544.007812 308.330688 11982171.0 310.346313 17068200.0 318.307983 74183.242188 326.342041 109668.429688 335.342163 373801.03125 336.325562 196720.46875 350.351105 195866.359375 351.336517 407021.125 352.322235 181309.703125 352.367981 3059467.5 353.351837 2316908.5 354.138641 75884.523438 354.24646 125218.28125 354.336151 24444432.0 379.331451 165343.484375 396.280518 89285.507812 396.358154 4374948.0 396.400452 60765.792969 397.426147 1271418.375 423.404205 262722.8125 441.415771 62804616.0 441.465363 985793.6875 441.541931 452193.59375 441.576538 167526.703125 441.649567 120390.5625 453.73233 87537.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016343623 PEPMASS=489.335 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C25H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(24(29)30)17-18-23(28)27-22(20-33)25(31)32/h21-22,26,33H,2-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=XCTCNCUJUGDNJV-VXKWHMMOSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343623 SCANS=596 53.07872 5461.976074 53.28614 6030.871582 53.455669 5784.821777 53.821461 4840.091797 54.370491 166962.5 57.070789 41440.523438 58.995892 6102.491699 60.44009 6320.82959 70.065758 16179.756836 71.086441 39233.546875 76.022072 19911.486328 79.218781 6536.064941 84.044983 502487.71875 84.048866 11705.953125 85.028923 6483.114746 85.101784 41560.234375 86.990608 13588.183594 92.033707 6249.724609 92.077423 6495.279297 92.55336 18413.298828 98.06044 467721.09375 102.055168 24780.126953 105.000893 37220.9375 113.690643 7136.985352 122.027138 133191.71875 122.331139 7889.118652 130.049881 1734250.25 142.032089 200929.734375 148.061768 7652.072266 170.026474 12799.786133 188.037445 628961.6875 216.03215 71723.59375 234.042786 1060437.25 256.299744 43299.460938 275.815887 7880.520508 294.315002 90074.046875 304.163696 7645.76416 322.309937 1226821.5 323.315247 10864.262695 340.319763 90670.265625 340.357788 8187.399902 368.315369 3385019.0 368.411194 17730.197266 369.317169 20307.712891 386.325806 76017.375 425.318604 11403.515625 443.329041 205617.171875 471.32196 36340.296875 489.335175 3155781.75 489.390625 47847.644531 489.479156 16237.716797 490.338867 20042.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016343624 PEPMASS=489.335 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C25H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(24(29)30)17-18-23(28)27-22(20-33)25(31)32/h21-22,26,33H,2-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=XCTCNCUJUGDNJV-VXKWHMMOSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343624 SCANS=597 52.36927 18836.867188 54.367599 84892.789062 54.37048 728184.125 57.070839 183379.71875 66.547462 17569.285156 70.065758 67963.070312 71.086372 176796.4375 76.022049 99887.585938 80.049782 23444.902344 84.044983 2374028.25 84.04908 36086.359375 85.028816 59429.871094 85.101768 170347.09375 86.060303 28403.675781 86.990379 91780.109375 92.077141 40436.644531 92.553963 29152.587891 98.060448 2429923.0 98.065643 30415.492188 102.055603 115552.179688 105.000763 178745.84375 116.071007 30037.484375 122.027153 609977.5 122.331238 40867.902344 130.049881 8162653.0 130.069565 52894.195312 138.330414 23883.132812 142.032059 1044534.3125 142.049026 43331.074219 144.665054 21090.132812 170.027023 78114.523438 176.232788 21497.09375 188.03743 2691396.0 210.196106 85109.09375 211.199966 61687.09375 216.032242 310044.5 234.042755 5020590.0 256.29953 293716.0625 257.301636 160681.015625 294.284454 42762.601562 294.315216 440953.4375 316.302551 269233.0 317.305511 515751.125 322.309967 5568749.0 340.32019 634227.1875 364.36618 30503.285156 368.218445 102136.710938 368.24115 64200.554688 368.315369 15686893.0 368.410461 103423.75 368.437531 36954.613281 386.325958 370227.625 425.321808 50552.285156 443.329681 1050922.875 471.324738 316622.0625 489.335175 13896666.0 489.483185 101500.71875 490.342285 30832.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016343625 PEPMASS=511.317 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C25H48N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(24(29)30)17-18-23(28)27-22(20-33)25(31)32/h21-22,26,33H,2-20H2,1H3,(H,27,28)(H,29,30)(H,31,32)/t21-,22-/m0/s1 INCHIAUX=XCTCNCUJUGDNJV-VXKWHMMOSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343625 SCANS=598 51.42033 2173.939941 53.119019 2156.947021 54.992821 2248.518311 55.445671 2911.254883 56.05703 2434.969482 56.812599 5258.011719 74.604553 2458.098633 96.09774 2564.735596 96.273178 2719.131104 99.799751 3009.105469 107.567963 2568.490479 111.498672 2439.413818 131.118027 6044.901367 144.00882 8603.947266 152.081924 18982.498047 186.936813 3045.829346 228.030518 4237.537109 256.025513 5406.481934 305.739838 2792.165039 390.297455 44652.773438 445.751251 3061.114258 470.278503 3486.765381 493.305145 11789.828125 511.316986 104983.054688 511.392334 5160.815918 511.581726 9420.479492 END IONS BEGIN IONS TITLE=CCMSLIB00016343626 PEPMASS=418.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C23H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-25)22(28)23(29)21(27)19-26/h18,20-24,26-29H,2-17,19H2,1H3/t20-,21+,22+,23+/m0/s1 INCHIAUX=NOZDQXMZBWISLN-WBADGQHESA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343626 SCANS=599 53.699951 4122.879395 54.24556 4069.960449 56.050159 8964.447266 57.034149 8795.420898 57.07082 145956.34375 58.06572 9260.438477 60.045238 54445.777344 60.222431 4852.263672 61.02916 5075.874512 68.050133 9149.28125 69.034264 31841.769531 69.070297 8539.96582 70.065857 31007.857422 71.049843 7165.362305 71.086273 179705.828125 71.848007 6263.160645 72.045097 228009.859375 73.028717 15665.982422 74.060738 79630.265625 75.050133 4607.79248 80.049843 6834.914062 81.033791 18433.292969 82.065666 14384.303711 83.049553 12665.408203 83.085861 17292.755859 84.040367 5544.088867 84.04496 89152.554688 84.081367 8259.430664 85.024467 8185.669922 85.028976 112356.929688 85.101723 162834.671875 86.06057 124498.960938 87.044083 7862.205566 88.040222 5296.388672 90.054962 7650.931152 92.551109 41880.199219 94.06543 9229.520508 95.085838 8233.165039 96.044891 44332.054688 96.068443 6701.960449 97.028816 63197.59375 97.076157 17024.787109 97.10125 19129.535156 98.060463 110988.085938 99.04454 32611.177734 99.116943 9333.792969 100.039139 8384.967773 100.076073 10108.246094 100.08284 25644.802734 102.055397 26295.103516 104.586037 5973.624512 106.577301 5953.600586 108.044434 12607.15918 109.028328 16241.84668 109.076134 21511.939453 110.060272 29721.96875 111.044128 18658.810547 112.039772 8176.978516 112.075821 23885.183594 114.055092 32063.730469 115.038727 23149.994141 116.070236 12788.148438 124.077759 5803.863281 124.086853 19324.902344 126.054916 83993.257812 127.039032 61440.421875 128.070175 22671.910156 130.086121 7542.152832 140.070618 40118.511719 143.05719 23529.626953 144.065521 81316.9375 145.049316 6912.227539 146.081558 8730.0 153.066177 6670.950195 158.0811 75631.210938 162.075897 74946.0625 176.091553 140714.75 252.26741 6847.253906 254.283798 75689.382812 256.299438 259572.9375 266.283661 30272.128906 268.299316 169997.96875 280.300232 19890.150391 282.315125 52613.835938 284.29483 23990.400391 287.158112 6432.744629 292.299652 35415.632812 294.281494 14721.40625 294.315002 295277.15625 296.294098 63803.066406 298.309967 1243668.0 304.2995 11914.336914 306.315338 67633.898438 308.293518 26601.046875 308.330994 26110.810547 310.23587 17162.443359 310.309875 2102460.5 312.327362 14571.605469 318.31485 37489.121094 320.294403 8635.474609 320.330902 13371.72168 322.309937 560434.125 324.325806 105033.421875 326.306366 31710.03125 328.322449 28408.929688 334.267426 8933.058594 334.309814 425789.25 335.317963 13218.073242 336.294403 5623.497559 336.325775 176863.015625 338.304779 44247.09375 340.320587 124260.8125 346.309265 43143.800781 352.321228 122051.289062 354.336761 90670.234375 364.320129 343558.75 370.329956 9446.78125 374.311737 7834.040039 374.355286 41391.585938 382.330963 1160443.125 400.138519 11097.229492 400.170471 16353.536133 400.201599 30731.095703 400.232361 101300.976562 400.2547 84452.945312 400.341614 13850984.0 400.42923 73046.726562 400.450989 97823.6875 400.482697 33107.765625 400.513062 14042.500977 404.230103 8131.222656 418.236938 13449.810547 418.351868 2188999.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343627 PEPMASS=418.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C23H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-25)22(28)23(29)21(27)19-26/h18,20-24,26-29H,2-17,19H2,1H3/t20-,21+,22+,23+/m0/s1 INCHIAUX=NOZDQXMZBWISLN-WBADGQHESA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343627 SCANS=600 57.034081 15266.530273 57.070339 180215.40625 60.044819 62278.667969 67.516121 16000.572266 69.033821 56986.058594 69.070328 24134.939453 70.065453 54619.21875 71.086243 238304.71875 72.045151 237236.78125 74.060623 83582.257812 75.76207 15366.157227 80.049454 18228.611328 81.033882 17278.791016 82.065536 20344.947266 83.08564 30468.097656 84.044891 106650.476562 84.500832 16384.384766 85.028938 158754.59375 85.101707 209433.09375 86.060692 128219.109375 92.54908 18290.697266 92.554199 19118.097656 95.085503 16969.880859 96.044487 48514.925781 97.028343 68985.929688 97.076233 21377.154297 97.101227 19510.625 98.060539 150544.953125 99.044281 24386.095703 99.116966 27910.263672 100.039864 19489.947266 100.075912 18126.847656 100.08268 43978.980469 102.054993 22680.458984 109.028526 39303.5625 109.075859 32504.929688 110.060257 32187.107422 112.075813 44726.484375 114.054962 52775.566406 115.038651 21601.958984 122.059998 27230.728516 124.086884 25076.447266 125.094116 17157.265625 126.054947 92196.0 127.038567 77965.828125 128.070343 32671.771484 140.069977 46837.757812 144.065445 122030.546875 145.049118 20709.039062 146.080643 20480.902344 148.428543 16397.050781 158.081223 103126.242188 162.075943 117103.4375 170.597458 17184.802734 176.091415 195875.625 213.54744 17762.128906 228.334457 18313.505859 254.283707 141791.984375 256.299408 377982.96875 266.284241 36817.523438 268.299408 241562.90625 280.301514 23921.457031 282.314178 51377.410156 284.295837 27379.019531 292.298737 35591.214844 294.315063 411503.5625 296.295807 96413.414062 298.309906 1803098.875 306.315033 105149.664062 308.295166 34685.71875 308.329681 35719.429688 308.614838 18040.449219 310.309875 2951336.0 310.346985 48161.527344 315.29187 43486.097656 318.315491 65164.316406 322.309784 761765.125 324.326172 122563.179688 326.304657 44707.230469 328.320831 42245.703125 334.309662 592442.875 335.316956 17458.0 336.326324 208079.015625 338.30484 67397.609375 340.320648 131668.5625 346.308868 61871.375 352.319977 178083.71875 354.337555 115587.523438 364.320374 450140.03125 374.352386 82947.429688 382.330933 1794765.875 400.169861 29879.962891 400.232422 167681.125 400.254547 122065.609375 400.341644 21977802.0 400.429047 127432.617188 400.450897 151658.09375 400.574677 26975.341797 401.342804 18368.361328 405.932373 20942.181641 418.35202 3534662.5 435.453491 17503.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016343628 PEPMASS=546.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C27H51N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-22(27(35)36)17-18-24(31)30-23(21-37)26(34)29-20-25(32)33/h22-23,28,37H,2-21H2,1H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36) INCHIAUX=VCMTUAQTBBBQPN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343628 SCANS=601 52.369019 3830.396729 57.070961 21444.695312 58.995701 20487.154297 60.702782 9654.143555 60.706139 87492.023438 66.023827 3807.328613 70.065628 5113.277832 71.086304 38051.109375 71.931503 3481.610352 73.200027 3586.276367 76.022217 297236.3125 76.039833 12903.993164 80.049896 4194.986328 84.04496 400669.15625 84.049133 5061.291504 85.101707 24996.880859 86.060547 6331.111816 86.990334 12328.143555 88.021896 6390.26123 92.077133 7743.479492 92.551941 18004.75 93.79377 3591.145996 98.060417 184340.484375 102.055061 6429.125 114.037323 17668.890625 114.054916 4086.890137 116.008347 9269.240234 116.016609 215133.046875 116.022873 3602.254639 130.029877 5877.878418 130.049835 1349989.5 130.057449 15711.896484 130.060226 6817.235352 133.042542 5615.381348 134.027359 5639.063477 142.031998 753510.4375 143.999588 8033.791992 144.011276 247558.96875 144.020004 4500.219238 153.066589 5733.910156 161.036819 4489.31543 162.021683 1016715.125 170.02681 358368.84375 172.096832 5872.494629 179.048233 1340709.625 186.112213 5572.367676 188.037735 66214.921875 188.053879 9108.800781 198.023163 5112.592773 199.053314 119825.257812 199.07106 31042.429688 216.032471 19107.921875 227.047897 63076.714844 231.04306 115114.351562 234.04155 5079.831543 245.05864 548292.6875 256.299438 71454.46875 273.053406 83676.367188 291.063995 441107.0 294.314972 27649.025391 299.333984 4460.35498 322.309845 411123.125 340.320282 19177.080078 348.275146 6459.310059 368.218628 20700.548828 368.240723 11621.896484 368.315308 3394163.75 368.410736 26149.191406 372.293457 6969.274414 384.291382 10639.512695 411.074707 5044.545898 425.317169 15079.119141 471.324524 101203.015625 482.33551 6387.34375 489.331787 8110.907715 517.326111 5287.985352 528.346069 42307.078125 546.356262 1586272.25 546.424316 23820.84375 546.52594 11529.446289 END IONS BEGIN IONS TITLE=CCMSLIB00016343629 PEPMASS=546.356 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C27H51N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-28-22(27(35)36)17-18-24(31)30-23(21-37)26(34)29-20-25(32)33/h22-23,28,37H,2-21H2,1H3,(H,29,34)(H,30,31)(H,32,33)(H,35,36) INCHIAUX=VCMTUAQTBBBQPN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343629 SCANS=602 52.620739 4315.004395 57.070679 20301.318359 57.85445 4904.17334 58.103069 5193.364258 58.995899 16658.917969 60.70293 12802.30957 60.706188 97963.820312 62.034569 4549.805176 69.720917 4942.160156 71.086449 30390.339844 76.017868 12714.980469 76.022232 300984.125 84.044983 382030.375 85.101631 32675.353516 86.990494 12305.31543 92.077431 5673.154785 92.553749 23598.189453 97.076523 10534.266602 98.060493 180198.390625 102.055367 10902.256836 108.044312 6485.632324 109.07608 8106.846191 114.037598 12397.451172 116.016632 207041.4375 124.43737 5669.499023 129.909225 5222.651367 130.029617 10361.72168 130.049881 1368331.75 131.117981 8123.702148 142.032043 772116.125 142.049728 12212.248047 144.011337 253625.9375 150.344055 5409.38916 161.037933 7451.875 162.010895 14914.601562 162.021744 1095422.375 165.875641 5899.67627 170.026825 381865.40625 172.042892 6506.313965 173.128784 34162.738281 179.03566 22429.876953 179.048294 1441142.375 185.038849 8379.317383 188.037476 64352.914062 188.055344 15827.785156 188.253799 6924.31543 199.053497 116459.648438 199.071243 33361.101562 216.032684 21995.246094 227.048294 71069.015625 231.043137 111058.070312 245.037994 6944.582031 245.058655 569993.5625 256.299805 74217.960938 261.577881 6225.901367 273.053375 103968.3125 291.038757 3905.132568 291.063965 433727.46875 294.31488 27569.65625 300.324036 8720.458008 307.51593 6478.152344 322.278351 6204.549805 322.309906 461163.65625 328.30307 31475.021484 340.320282 23351.460938 352.318268 6533.150391 368.219696 25040.810547 368.241882 21989.371094 368.279297 61255.929688 368.315399 3596364.75 374.30838 90893.304688 384.293976 23704.492188 410.360443 9697.183594 425.320038 21201.431641 471.323761 105468.4375 489.337067 12615.780273 528.346191 40501.042969 546.356506 1815624.25 546.572449 25136.542969 END IONS BEGIN IONS TITLE=CCMSLIB00016343630 PEPMASS=374.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C21H43NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(17-19-25)21(23)24/h20,22,25H,2-19H2,1H3,(H,23,24)/t20-/m0/s1 INCHIAUX=SUMOUQDXIOVCHI-FQEVSTJZSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343630 SCANS=603 50.14373 5021.805176 54.862 4954.392578 56.050381 27128.722656 56.940418 6202.586426 57.070808 66102.75 70.065666 8871.698242 71.086311 70876.117188 73.011276 35471.800781 77.902122 4967.882324 82.073891 6510.934082 85.10173 52113.832031 88.033653 5094.759766 90.037727 311492.96875 90.042351 4158.479492 90.04351 7863.618652 92.547653 9593.898438 92.553787 18044.722656 93.574928 12368.764648 100.871277 4949.405762 101.005478 10383.130859 102.055107 6426.182617 104.046967 10019.699219 104.053223 117447.023438 116.233353 5401.478027 118.032471 51500.519531 119.016251 19170.054688 119.738091 5429.931641 121.481842 6078.14502 130.500732 5062.33252 136.032578 7471.930664 136.042618 96763.789062 149.82782 5334.384277 225.344574 5485.887207 256.299652 60287.351562 282.31485 20195.808594 294.281372 7999.761719 294.315094 311070.71875 294.349243 6011.642578 321.322968 6335.325684 328.22168 23340.535156 328.302734 3824331.0 338.284851 6428.697754 340.319763 44232.445312 356.297302 58186.363281 374.208099 41238.46875 374.308136 5866884.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343631 PEPMASS=374.309 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C21H43NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(17-19-25)21(23)24/h20,22,25H,2-19H2,1H3,(H,23,24)/t20-/m0/s1 INCHIAUX=SUMOUQDXIOVCHI-FQEVSTJZSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4934 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343631 SCANS=604 57.070591 4061.230469 65.41291 2276.208496 68.199257 2244.906494 71.086052 4969.079102 73.011063 3155.470947 79.647179 2243.090576 85.101677 5200.961914 90.037643 22393.339844 92.552101 4425.853027 101.006088 2381.891846 104.053131 9333.098633 110.7687 2058.344238 118.032303 3870.96167 125.058693 2192.174561 136.042282 8932.018555 155.321182 2330.136719 200.62323 2319.668701 218.154541 9515.695312 220.169205 7022.207031 256.298096 4272.30127 289.23996 4276.897949 294.315063 21195.707031 328.302704 306642.0 340.32132 4224.885254 356.297821 5792.748047 374.307678 413912.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343632 PEPMASS=374.309 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C21H43NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(17-19-25)21(23)24/h20,22,25H,2-19H2,1H3,(H,23,24)/t20-/m0/s1 INCHIAUX=SUMOUQDXIOVCHI-FQEVSTJZSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343632 SCANS=605 51.875511 1988.396606 54.193352 1804.399536 54.641842 1764.210205 54.769989 2133.2146 59.85154 2358.877686 73.800247 1864.115234 90.037758 5813.939941 90.976997 7005.104492 92.549057 3894.063232 92.554314 3806.916992 94.358719 2063.861572 105.304939 2327.161621 109.901428 2380.600342 201.332001 2444.217285 281.601318 2323.040039 283.787567 2722.478516 294.315491 5630.869141 328.302917 65239.386719 374.308502 112764.101562 374.346863 3426.197998 END IONS BEGIN IONS TITLE=CCMSLIB00016343633 PEPMASS=271.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNN INCHI=InChI=1S/C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18/h19H,2-18H2,1H3 INCHIAUX=RHOIGEPSDFQXDB-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343633 SCANS=606 52.432598 8107.009766 57.07074 172002.1875 63.235771 6938.640625 66.000031 7987.686523 67.826111 20783.066406 71.08625 203529.0625 83.086052 8122.845215 85.101784 132401.890625 92.552673 36217.28125 99.116753 11401.529297 114.091316 36404.226562 131.117737 35342.367188 254.284378 18406.78125 260.923065 9912.361328 271.183655 18567.228516 271.212646 95917.320312 271.247711 55403.925781 271.310394 10050918.0 271.358215 47987.335938 271.371429 60067.722656 271.405029 10687.755859 276.38031 10575.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016343634 PEPMASS=271.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNN INCHI=InChI=1S/C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-18/h19H,2-18H2,1H3 INCHIAUX=RHOIGEPSDFQXDB-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343634 SCANS=607 51.008331 2004.99353 57.07074 73209.828125 57.073479 4205.927246 63.36451 2198.738037 67.826027 9451.342773 69.070442 4394.761719 70.303741 2073.254639 71.086243 101805.210938 72.401123 2360.08252 76.150658 2439.526611 83.085777 4458.916016 85.1017 72299.875 86.096611 2836.884033 89.866432 2106.115967 97.10183 3992.07666 98.476433 2441.744141 101.574387 2272.424561 111.954269 2303.447266 114.091499 6870.322754 117.75116 2692.894043 117.967216 2482.421143 128.106323 3158.633057 145.515808 2514.720703 160.169327 4945.566406 164.294098 3153.650146 189.558197 2476.93335 195.396759 2543.195801 212.237106 9317.014648 220.493393 2842.401123 230.193359 4695.439453 238.856293 2718.701172 254.283722 9978.97168 269.158966 4694.600586 271.213196 8813.109375 271.233276 8714.155273 271.247559 29063.462891 271.260712 10434.466797 271.277954 66475.515625 271.310303 4490146.5 271.372131 28386.271484 271.424377 5330.128418 273.486176 3296.982666 275.528442 2815.313721 END IONS BEGIN IONS TITLE=CCMSLIB00016343635 PEPMASS=461.34 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Heptadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C24H48N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-22(24(29)30)17-19-31-20-21(25)23(27)28/h21-22,26H,2-20,25H2,1H3,(H,27,28)(H,29,30)/t21-,22+/m1/s1 INCHIAUX=DDWJFHYHHXNKIB-YADHBBJMSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343635 SCANS=608 51.25737 4075.672852 51.259899 44724.378906 56.050251 5740.841309 57.070702 5169.111328 62.14497 2347.866455 68.724823 2473.149902 70.065849 3765.763672 71.086037 5284.999023 71.45137 2757.530518 83.802101 3157.93335 85.101822 5272.469238 87.660049 2741.996094 88.022087 297919.78125 88.026253 4065.082764 88.027931 3996.638428 88.039726 30354.830078 92.548447 12587.804688 92.555054 9374.600586 115.332977 3493.343994 125.953461 2708.038086 131.118378 2860.879883 134.006332 5752.233887 134.026978 999636.875 155.090363 3204.561279 160.042435 9136.208984 174.013397 14272.932617 183.329941 3200.094482 199.704269 2975.338867 206.047928 13486.828125 234.043442 4163.693359 256.299561 56662.613281 268.300934 4992.878418 280.298645 5709.613281 282.315308 45928.082031 283.210388 6299.028809 294.286804 4645.464844 294.315063 253586.875 294.349548 5187.486816 314.286377 4764.064453 325.038116 12057.591797 326.288818 83393.929688 328.303284 12994.892578 340.281525 4142.032715 340.31897 22767.287109 360.292603 40110.484375 372.292542 182499.1875 374.308105 32158.751953 383.97049 3085.668213 415.336731 4382.777832 416.317383 6559.878906 421.040588 3363.077881 461.340271 840127.0625 462.341064 4109.968262 END IONS BEGIN IONS TITLE=CCMSLIB00016343636 PEPMASS=461.34 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Heptadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C24H48N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-26-22(24(29)30)20-31-19-17-21(25)23(27)28/h21-22,26H,2-20,25H2,1H3,(H,27,28)(H,29,30)/t21-,22+/m0/s1 INCHIAUX=PQAAGYLAQUJTLW-FCHUYYIVSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343636 SCANS=609 51.25737 4075.672852 51.259899 44724.378906 56.050251 5740.841309 57.070702 5169.111328 62.14497 2347.866455 68.724823 2473.149902 70.065849 3765.763672 71.086037 5284.999023 71.45137 2757.530518 83.802101 3157.93335 85.101822 5272.469238 87.660049 2741.996094 88.022087 297919.78125 88.026253 4065.082764 88.027931 3996.638428 88.039726 30354.830078 92.548447 12587.804688 92.555054 9374.600586 115.332977 3493.343994 125.953461 2708.038086 131.118378 2860.879883 134.006332 5752.233887 134.026978 999636.875 155.090363 3204.561279 160.042435 9136.208984 174.013397 14272.932617 183.329941 3200.094482 199.704269 2975.338867 206.047928 13486.828125 234.043442 4163.693359 256.299561 56662.613281 268.300934 4992.878418 280.298645 5709.613281 282.315308 45928.082031 283.210388 6299.028809 294.286804 4645.464844 294.315063 253586.875 294.349548 5187.486816 314.286377 4764.064453 325.038116 12057.591797 326.288818 83393.929688 328.303284 12994.892578 340.281525 4142.032715 340.31897 22767.287109 360.292603 40110.484375 372.292542 182499.1875 374.308105 32158.751953 383.97049 3085.668213 415.336731 4382.777832 416.317383 6559.878906 421.040588 3363.077881 461.340271 840127.0625 462.341064 4109.968262 END IONS BEGIN IONS TITLE=CCMSLIB00016343637 PEPMASS=364.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C23H45N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(2)20-18-23-21-24-22-25-23/h21-22H,3-20H2,1-2H3,(H,24,25) INCHIAUX=FRHGQGMDZFHETF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343637 SCANS=610 53.807598 486670.90625 53.882919 469392.1875 56.050289 819275.0625 68.050232 2009634.5 75.202888 591279.25 91.089928 2123055.0 92.551353 3193686.25 96.064301 1054236.5 96.069687 712306.4375 97.06356 2421435.25 97.076492 349014848.0 97.086487 1366006.75 97.089523 2559920.5 108.565376 728855.5 109.076347 115842736.0 126.102966 2140742.25 169.936081 708081.25 268.2995 11112025.0 362.35202 7283260.0 364.16629 1410439.375 364.245667 2724181.0 364.273376 7158794.0 364.368164 1177808768.0 364.4422 4648377.0 364.463806 8124570.5 364.544891 1505459.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343638 PEPMASS=364.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C23H45N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(2)20-18-23-21-24-22-25-23/h21-22H,3-20H2,1-2H3,(H,24,25) INCHIAUX=FRHGQGMDZFHETF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343638 SCANS=611 56.050369 2498.319336 57.07066 2362.5 64.138527 2107.847168 67.515694 2221.928955 73.029053 2687.912354 82.924011 2223.218262 85.984512 2432.445801 89.060333 18248.148438 90.976982 2842.30957 91.09082 4632.720215 92.553131 10390.664062 97.076508 315463.125 97.081802 4915.893555 102.037491 2625.159424 107.069717 2609.366211 109.07637 99498.90625 111.460693 2208.052246 121.065117 5928.464355 126.022087 2811.952148 133.085968 5298.51709 136.075729 4225.583008 149.023575 8148.335449 150.026764 4777.221191 150.577164 3346.703125 151.096405 37848.324219 190.12088 2418.530762 197.189224 4573.044434 234.185303 7418.880859 253.543671 2969.483154 268.298889 8418.769531 273.980042 2722.943115 274.651337 2860.029785 300.49942 2718.80835 362.353241 7226.595703 364.368134 1162610.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343639 PEPMASS=386.35 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C23H45N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26(2)20-18-23-21-24-22-25-23/h21-22H,3-20H2,1-2H3,(H,24,25) INCHIAUX=FRHGQGMDZFHETF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343639 SCANS=612 56.05027 2779.094482 61.01157 3200.064697 72.081329 2673.284424 73.011452 14623.527344 80.538277 2066.320801 81.070633 3025.799316 83.086029 3882.80542 87.026642 4189.866211 88.039841 17692.810547 90.037827 6437.516113 92.552856 11030.066406 96.586273 5695.138672 97.101547 5729.537109 102.055344 4393.249512 104.05323 4194.410645 107.237999 2596.947021 108.198593 2819.444824 114.054466 7209.785645 114.091293 2745.696777 123.080559 3156.786865 130.049179 2908.296631 133.032196 12065.951172 145.031693 43355.933594 249.21907 2946.827393 268.29953 8237.37207 294.315796 4397.671387 295.088867 5590.109375 299.275757 12181.719727 312.290222 3869.008545 322.310516 3153.208008 326.301117 2756.420898 328.301575 7247.024414 338.30426 14163.069336 340.300629 36260.613281 368.299377 4929.620117 384.454742 2743.9729 386.307831 165960.5625 386.350311 1601112.375 387.275696 3175.644043 END IONS BEGIN IONS TITLE=CCMSLIB00016343640 PEPMASS=408.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C24H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27(22)2/h20-21,23,26H,3-19H2,1-2H3,(H,28,29)/t23-/m0/s1 INCHIAUX=LMFWUVTZBJISQG-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343640 SCANS=613 61.43465 102937.492188 68.050278 186891.203125 73.422783 109520.84375 76.534149 102611.625 83.060997 7753040.0 91.090607 228378.234375 92.546913 185408.765625 92.553101 621276.375 95.06105 567778.0625 96.068642 13251129.0 97.076447 23947358.0 99.092163 265148.53125 102.087311 352097.125 104.82045 104171.351562 109.076309 36163076.0 110.071533 3783942.25 110.078201 132095.875 123.055344 187491.984375 124.087013 26285118.0 125.071167 1600241.625 125.079597 223427.671875 125.09481 17467182.0 126.102623 8378869.5 135.055588 141167.40625 138.101593 136774.78125 141.065765 1068910.75 143.536819 107158.375 153.065735 10845121.0 153.083603 141857.15625 248.681747 113847.945312 268.300293 190074.78125 282.315247 1196320.25 294.31662 178258.375 306.315796 423820.25 308.332336 130419.546875 323.340637 491208.34375 333.327118 518933.15625 362.351135 388476.375 364.272797 731952.6875 364.368073 110204160.0 364.441345 420694.78125 364.463806 735766.875 365.369598 166862.5 390.34726 2220579.75 408.183075 128845.054688 408.245056 888461.0 408.357971 146551232.0 408.445038 626383.125 408.471344 945399.9375 408.503601 413983.15625 408.595245 161704.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016343641 PEPMASS=408.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C24H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27(22)2/h20-21,23,26H,3-19H2,1-2H3,(H,28,29)/t23-/m0/s1 INCHIAUX=LMFWUVTZBJISQG-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343641 SCANS=614 70.06562 16388.71875 80.626793 16281.416016 83.060997 667101.375 91.090103 29818.535156 92.548988 57057.027344 92.555298 40241.632812 93.847076 16504.353516 95.060471 39571.144531 96.068703 933079.625 96.074837 39674.472656 97.076477 1957736.625 97.08123 48639.230469 102.087357 30689.929688 106.308006 20060.554688 109.076332 2991483.0 110.071587 307631.3125 124.087044 2249597.0 125.071037 151272.96875 125.094833 1285072.375 126.102692 689492.375 131.118454 19705.058594 141.065918 71809.671875 150.091171 37104.820312 153.055664 13313.146484 153.065735 1011416.4375 203.356232 18608.005859 255.991135 19250.439453 268.297241 30678.824219 282.315033 122004.140625 306.315887 52810.972656 323.340454 77411.140625 333.325714 28410.941406 364.274506 66254.539062 364.368134 10910339.0 390.347595 232358.984375 408.245178 80006.742188 408.358063 14183507.0 408.445068 69474.460938 408.470947 86919.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016343642 PEPMASS=408.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C24H45N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27(22)2/h20-21,23,26H,3-19H2,1-2H3,(H,28,29)/t23-/m0/s1 INCHIAUX=LMFWUVTZBJISQG-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343642 SCANS=615 57.835312 2195.446533 63.396629 2113.958496 76.717644 2346.848389 83.06089 21114.265625 89.059464 6842.848145 92.549454 4406.873535 92.554024 4381.744629 95.085533 3203.186279 96.068649 35600.9375 97.076508 75939.976562 97.100342 3330.876953 109.02784 3398.888184 109.076332 102455.5625 109.083366 3147.770264 110.070847 11304.026367 124.087013 96790.140625 125.070702 4383.051758 125.094856 26447.949219 126.102814 20345.791016 133.085556 4404.280273 149.023178 3426.758301 150.090363 9949.050781 153.065979 33927.792969 157.481979 2210.212402 167.903839 2453.800537 169.049652 3277.375977 177.111649 2717.462891 195.122116 17582.251953 197.189972 3290.921143 225.061127 4408.864746 270.557007 2819.459961 282.314636 4608.831055 299.056854 2738.799805 312.809631 3436.339111 364.36795 367638.03125 390.346649 12858.638672 408.358032 501585.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343643 PEPMASS=330.318 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCSC INCHI=InChI=1S/C20H43NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22-2/h21H,3-20H2,1-2H3 INCHIAUX=NOKZAXMIFNIYTH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343643 SCANS=616 57.070869 30313.095703 58.995811 52766.273438 60.00359 51844.769531 60.50515 13426.62207 61.011559 126881.71875 63.926121 14664.71875 71.086304 53825.671875 75.010353 51030.304688 75.015541 84675.195312 75.018127 251384.578125 75.019943 213292.484375 75.027008 36099900.0 75.033897 189507.21875 75.035889 251235.71875 75.038406 90007.960938 75.041008 46439.726562 75.045914 40153.460938 79.866837 13269.451172 82.578117 32643.951172 85.101807 36259.3125 89.633141 17701.378906 92.547569 25776.021484 92.553787 78893.148438 94.312843 15481.039062 122.060242 37383.273438 146.059982 48740.019531 188.107147 48713.234375 190.123123 35713.925781 228.138779 138964.125 229.147064 16648.769531 232.169342 24485.919922 233.177383 30056.310547 269.509369 15040.049805 270.315155 2220887.25 282.283783 33732.089844 282.315216 553689.0 296.331604 42618.714844 298.217072 94496.046875 302.287231 56565.539062 330.167908 26864.238281 330.211578 23273.400391 330.236145 85862.617188 330.250946 39177.035156 330.31842 14416619.0 330.399963 106628.375 330.446564 24907.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343644 PEPMASS=330.318 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCSC INCHI=InChI=1S/C20H43NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-22-2/h21H,3-20H2,1-2H3 INCHIAUX=NOKZAXMIFNIYTH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343644 SCANS=617 59.25629 22022.078125 62.713902 19386.042969 62.79874 21117.910156 66.328178 19590.951172 67.790489 21112.525391 70.896988 22413.597656 75.018044 109928.742188 75.01992 72345.976562 75.027 14741155.0 75.034019 82645.875 75.035568 67442.539062 85.101738 24987.689453 88.743042 22605.181641 92.550339 112072.34375 107.478203 22683.494141 118.013618 22275.501953 203.383728 25713.861328 270.315369 244676.96875 282.314758 250839.09375 312.325989 47283.917969 330.318298 6743189.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343645 PEPMASS=369.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C23H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25-23(2)26/h24H,3-22H2,1-2H3,(H,25,26) INCHIAUX=XPWKEFNQOZUXQF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343645 SCANS=618 57.671741 2709.618408 60.044971 3463.38623 71.086227 6410.84082 72.045174 59127.289062 72.081543 115847.648438 84.081673 3418.130859 85.101799 3387.200439 92.343842 8331.811523 92.550621 4618.576172 98.0961 3642.770752 103.253029 3370.129395 106.329231 2850.334473 114.091614 993496.6875 114.127762 27692.257812 126.127739 22633.126953 127.131302 16571.964844 131.118088 13144.035156 156.17424 4107.06543 165.358032 3492.187256 165.811493 3522.01709 173.201324 13984.708008 244.264206 4485.40918 245.267303 5410.758789 256.299957 45837.96875 258.173645 3914.124512 259.294067 3077.718506 268.298645 19231.720703 279.092987 3809.035889 296.330292 30210.160156 308.330444 4952.744141 310.346436 615812.75 323.350037 71825.929688 334.347717 4619.264648 352.28418 6105.702148 352.356842 46876.0625 352.39682 3781.053711 369.258362 14545.932617 369.286011 29304.205078 369.383728 4843935.0 369.461029 25273.306641 369.480591 31927.236328 369.53418 6584.657715 END IONS BEGIN IONS TITLE=CCMSLIB00016343646 PEPMASS=369.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C23H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25-23(2)26/h24H,3-22H2,1-2H3,(H,25,26) INCHIAUX=XPWKEFNQOZUXQF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343646 SCANS=619 58.932678 16073.849609 60.045238 22365.384766 63.35553 16049.639648 72.041283 18178.699219 72.045143 294978.75 72.081482 510171.0625 77.868668 15402.212891 85.101624 20137.191406 92.344147 33246.246094 92.551239 78952.203125 96.216713 16636.207031 113.408501 18124.166016 114.091583 4935693.5 256.299408 176785.625 268.300415 70894.4375 296.330231 22337.900391 308.331055 22652.404297 310.346344 2607315.0 323.35022 256890.984375 352.355652 191615.140625 369.285797 169810.0 369.383575 23949428.0 369.46051 155740.8125 369.480072 166763.46875 369.507385 55514.714844 369.562714 26987.005859 376.544128 20516.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016343647 PEPMASS=369.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C23H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22-25-23(2)26/h24H,3-22H2,1-2H3,(H,25,26) INCHIAUX=XPWKEFNQOZUXQF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343647 SCANS=620 57.816448 1952.091064 72.045036 2745.81543 72.081192 5533.803223 73.130203 1843.449341 84.044884 20853.46875 92.54966 7820.977051 111.963097 2344.220703 114.091499 59619.171875 115.03653 2119.868408 122.027237 2756.931396 130.049774 18774.388672 151.813843 2610.608643 151.983612 4204.164062 186.023193 2347.984863 241.030716 7047.603027 241.409195 2894.752686 310.346008 31032.267578 323.350006 14261.862305 337.678528 6316.292969 360.682343 6629.291504 361.179871 4010.502441 361.45343 2896.290527 368.315247 3682.682129 369.384186 261765.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016343648 PEPMASS=314.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C20H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22/h21-22H,2-20H2,1H3 INCHIAUX=JUQSVIOHUNMDBN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343648 SCANS=621 51.78492 26097.78125 58.066021 1641895.375 58.068989 51964.800781 59.069401 282215.1875 59.071999 55400.132812 67.590218 31815.824219 71.086166 58578.742188 72.081413 212731.9375 73.084846 56054.820312 74.332108 73628.859375 76.076286 68723.5625 78.588364 87059.757812 84.71862 28756.277344 85.101517 47619.167969 88.332413 33629.414062 92.547859 36482.375 92.553131 83849.023438 110.712517 30908.138672 121.578102 30717.431641 143.157516 31229.986328 162.335464 31612.761719 225.661987 34557.078125 256.300629 62716.976562 257.302917 391138.75 268.299835 139892.84375 269.303009 964594.9375 269.33194 55141.746094 283.318085 67574.976562 296.29715 49743.410156 296.330902 892467.875 297.263184 237690.078125 297.334229 40549616.0 297.388428 224723.125 297.404358 267228.75 314.262604 108665.179688 314.361755 39993600.0 314.419281 249063.859375 314.436951 287127.8125 314.458954 124118.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016343649 PEPMASS=314.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C20H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22/h21-22H,2-20H2,1H3 INCHIAUX=JUQSVIOHUNMDBN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343649 SCANS=622 57.07085 452429.4375 58.06604 706629.5625 71.086304 371023.0625 72.081772 52580.875 76.076378 1282470.5 78.58329 233781.390625 80.17527 50964.679688 85.101784 321033.96875 92.553467 149060.234375 107.791069 64509.148438 110.510361 51481.699219 142.158981 97893.507812 147.004837 60923.222656 268.300659 335420.1875 296.330902 4212156.0 297.33432 454951.78125 314.24408 261272.546875 314.265076 930273.4375 314.280243 649778.625 314.341156 119936216.0 314.401733 650731.0 314.417236 842706.1875 314.43985 319805.0625 314.459564 154221.59375 314.481415 123727.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016343650 PEPMASS=327.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Heptadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22/h23H,2-22H2,1H3 INCHIAUX=ZCGPTUYQXBOVDR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343650 SCANS=623 57.07093 20221.646484 71.086487 31148.40625 72.07074 16497.251953 72.073181 45489.078125 72.075073 25801.886719 72.081497 6677378.0 72.089783 44755.191406 77.585114 31350.306641 81.84166 12216.78418 84.078148 12943.208984 84.082748 19602.779297 85.10183 31213.277344 89.012939 8539.188477 89.107964 27253.865234 92.551773 71458.539062 93.499077 9136.681641 95.085876 10764.974609 98.345703 9461.255859 142.158951 17924.273438 153.822876 9291.420898 184.205261 15032.527344 198.221405 30359.447266 254.285645 11404.49707 256.299622 245255.46875 267.287506 25358.300781 268.299713 14886.708008 271.310577 655991.4375 277.789429 9980.014648 282.315338 14598.09668 310.251007 34708.320312 310.272003 128237.9375 310.28653 92915.09375 310.346344 16581216.0 310.405701 84304.445312 310.421448 121032.289062 310.463898 25261.892578 327.204132 11121.729492 327.251434 14949.039062 327.290924 128361.148438 327.342255 150994.15625 327.372803 6455960.0 327.475372 16488.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016343651 PEPMASS=327.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Heptadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22/h23H,2-22H2,1H3 INCHIAUX=ZCGPTUYQXBOVDR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343651 SCANS=624 54.6054 204451.296875 60.118931 242460.484375 71.086304 315387.375 72.081497 99754464.0 72.089752 777167.625 77.58522 603895.0625 81.841461 277088.25 83.832893 251441.953125 85.101883 355547.96875 92.55014 1016337.6875 157.051727 263758.53125 169.891998 251399.53125 247.045135 285658.0625 256.299377 4111553.0 278.768433 268054.96875 310.271515 1957718.25 310.28653 1435548.125 310.346313 269612864.0 310.405518 1331758.625 310.420654 1921199.25 310.442322 734399.9375 327.372803 116254472.0 327.452576 769533.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343652 PEPMASS=327.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Heptadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22/h23H,2-22H2,1H3 INCHIAUX=ZCGPTUYQXBOVDR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343652 SCANS=625 53.06004 2488.650391 57.070938 2251.194336 58.626289 1965.535645 60.460918 1847.444702 69.070877 2829.578125 72.077721 8622.850586 72.081497 299666.6875 75.078117 2424.304443 77.586166 3546.662109 92.55175 3190.482666 98.984573 96384.148438 109.102226 4298.199707 111.117363 2904.705322 116.988083 2330.731934 116.995659 7193.972656 134.593567 3006.880127 174.991928 33609.925781 187.966324 2220.702393 208.755386 2583.395508 212.972504 4239.098145 222.477448 2629.398682 233.035721 4316.900391 238.950821 2725.393066 245.379288 2190.127197 251.00061 5175.981934 256.299957 10387.811523 278.521881 3022.794678 280.961975 4467.09375 282.313751 3102.640625 291.193878 3168.579102 310.346313 888811.9375 311.316742 2300.143311 327.076263 22056.917969 327.249542 7203.094238 327.290253 3251.718506 327.372986 335244.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343653 PEPMASS=327.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Heptadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-21-18-16-19-22/h23H,2-22H2,1H3 INCHIAUX=ZCGPTUYQXBOVDR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:3592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343653 SCANS=626 69.814346 2294.732666 72.081497 29036.453125 89.368607 1983.240112 92.55175 4292.553711 110.573029 1995.477539 123.821007 2257.285156 167.015137 2266.397705 310.346222 74630.257812 327.37265 36897.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016343654 PEPMASS=400.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C23H45NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(25)26)21-27-20-4-2/h4,22,24H,2-3,5-21H2,1H3,(H,25,26)/t22-/m0/s1 INCHIAUX=XICBUWUWYVNHPH-QFIPXVFZSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343654 SCANS=627 52.871181 5404.916504 56.050301 9443.583008 56.39159 4119.510254 57.070751 8533.914062 57.68959 4345.285645 58.630569 4875.575684 58.995781 9134.955078 67.706413 4032.375732 69.070763 6707.200195 70.06572 9204.707031 71.086273 6799.631836 73.000381 5817.340332 73.01136 1403090.75 81.07032 6300.72168 83.086197 9079.77832 85.10173 8371.295898 86.990433 13597.855469 88.039917 13458.779297 90.037804 23072.574219 92.551758 24919.603516 95.08522 6730.95166 97.101822 16885.462891 99.026733 24070.638672 109.083603 5375.65625 111.116913 6177.525391 122.092377 4919.467773 124.24292 4683.888672 134.027206 6521.899902 138.960739 5862.300781 145.007797 25959.007812 145.013412 11018.052734 145.031647 3270264.25 145.055344 24113.595703 145.068985 7085.252441 157.31694 5524.274414 159.866043 4911.570801 186.755844 5130.649902 222.129501 5103.814453 235.962341 4956.476074 254.283768 14243.584961 256.299622 116952.882812 268.299408 30891.119141 280.29895 19419.978516 282.316101 28328.855469 296.331787 35235.96875 308.329865 11724.27832 311.277527 8338.798828 312.27124 149396.40625 313.291351 48757.066406 314.286743 24491.552734 326.304474 95414.15625 340.393372 31190.947266 354.317322 92954.398438 358.276642 74447.445312 359.639801 5472.682129 382.31189 22656.060547 383.2901 6753.412109 400.284149 244825.46875 400.322479 1584349.75 400.394775 65560.773438 400.434814 11435.944336 END IONS BEGIN IONS TITLE=CCMSLIB00016343655 PEPMASS=400.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C23H45NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(25)26)21-27-20-4-2/h4,22,24H,2-3,5-21H2,1H3,(H,25,26)/t22-/m0/s1 INCHIAUX=XICBUWUWYVNHPH-QFIPXVFZSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343655 SCANS=628 57.07074 10093.181641 58.995861 5761.111816 65.89798 4885.447754 66.579033 4798.446777 67.830856 4891.914551 69.070732 4897.274902 70.065857 6593.57959 71.086273 10386.743164 73.002892 7137.518555 73.01136 1345149.75 73.014381 25973.072266 73.019829 9139.972656 83.396431 5719.831055 85.101486 6473.473633 86.990463 12360.982422 88.022072 6130.115723 88.03997 10077.798828 89.042847 6096.760254 92.551178 6832.320801 95.060921 6656.922852 99.026878 21647.107422 125.531212 5212.027832 133.03421 18691.478516 142.342453 5714.840332 143.165604 5342.271484 145.007904 27519.871094 145.013702 18023.224609 145.023056 67079.210938 145.031662 3465584.75 145.055374 21281.916016 145.089798 6672.654785 240.319366 5731.582031 254.283493 16276.772461 256.299347 117259.796875 263.235291 7059.254883 268.299133 41676.03125 278.283478 6479.936035 280.299286 18021.162109 296.329407 8021.068359 312.271179 151202.046875 314.286407 23707.265625 316.302002 10689.234375 326.304291 103567.859375 340.393524 94557.585938 354.320831 20386.642578 358.276978 81992.929688 400.215149 8715.830078 400.324738 1507247.125 400.396423 229180.6875 400.433105 7614.095703 400.44986 9521.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016343656 PEPMASS=400.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C23H45NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(25)26)21-27-20-4-2/h4,22,24H,2-3,5-21H2,1H3,(H,25,26)/t22-/m0/s1 INCHIAUX=XICBUWUWYVNHPH-QFIPXVFZSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343656 SCANS=629 73.01133 40970.308594 92.553009 2634.027832 93.26796 2033.997925 100.62561 2401.699951 124.544327 2594.993896 125.630951 2120.982666 137.968338 2313.232178 143.577438 2119.822998 145.031708 112564.523438 145.043488 3853.557617 149.255829 2367.621094 256.297913 3405.518066 261.609314 2487.549072 312.272461 4816.120117 326.303192 2955.07251 343.477844 2411.568848 358.276306 2901.510742 366.041107 2575.254883 400.32312 48962.390625 400.379517 2847.425537 400.399689 5364.743652 412.99826 3141.451172 422.124664 2536.26123 END IONS BEGIN IONS TITLE=CCMSLIB00016343657 PEPMASS=400.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Heptadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C23H45NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(25)26)21-27-20-4-2/h4,22,24H,2-3,5-21H2,1H3,(H,25,26)/t22-/m0/s1 INCHIAUX=XICBUWUWYVNHPH-QFIPXVFZSA-N PUBMED=Heptadecanal_Amine_batch5_P5_B9.mzML:scan:4967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343657 SCANS=630 52.942638 2009.712646 56.91988 2199.126709 57.206341 2095.880859 58.562519 2362.234375 64.879921 1947.069946 73.007721 3118.830566 73.011383 44164.515625 74.509956 1898.604736 92.550003 4822.100586 98.006241 2213.797119 124.794281 2926.070068 145.031677 119200.914062 145.043518 4312.575684 189.654587 2119.610352 189.947632 2532.332275 249.505707 2635.377441 256.299805 4838.055176 312.270935 5810.513184 326.303314 4323.15625 340.391754 3526.302979 358.277527 2937.990479 400.324005 46736.257812 400.402557 6406.487305 END IONS BEGIN IONS TITLE=CCMSLIB00016343658 PEPMASS=520.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C28H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-26-25(27(36)32-28)30-21-33(26)24-19-22(35)23(20-34)37-24/h21-24,34-35H,2-20H2,1H3,(H2,29,31,32,36)/t22-,23+,24+/m0/s1 INCHIAUX=UZOIBWZKDXBNEO-RBZQAINGSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343658 SCANS=631 55.789299 4502.864258 55.846142 4399.270508 57.070511 12481.366211 57.820179 36187.710938 58.158661 4813.367676 58.238548 5117.691895 61.468788 4761.856934 62.523079 4990.999023 70.600601 4738.403809 71.086327 9965.464844 75.628937 5198.854004 85.101273 6653.181641 87.04422 8832.322266 89.06015 121829.734375 92.550201 6946.481934 97.083733 7066.815918 101.081528 24887.140625 107.070297 6216.546875 109.050873 5386.829102 110.034973 6204.058105 114.000648 15335.042969 117.054237 18202.820312 124.086517 19497.332031 128.045029 18744.324219 133.085831 130358.242188 135.03006 11576.84375 136.061768 39124.113281 137.045746 32371.998047 142.158783 7439.878418 147.115936 18490.658203 152.056519 686514.375 152.067261 6966.669922 152.069839 11276.953125 153.028473 6307.208984 153.040436 93052.609375 160.042007 13287.335938 172.205322 38534.707031 177.111847 50258.261719 221.138367 7965.449219 244.205505 62106.550781 258.221497 10524.053711 260.602203 7291.938965 269.142059 29277.875 289.225525 10623.567383 374.354858 6709.761719 375.358826 28993.511719 377.362274 9175.033203 387.311401 84014.15625 388.342712 2255269.75 404.103607 12197.516602 404.129974 6097.192383 404.163818 14382.353516 404.195007 28425.412109 404.226715 92492.046875 404.249329 55643.558594 404.337677 12824528.0 404.426147 78661.773438 404.448761 88068.671875 404.481018 30626.529297 404.510498 13064.09668 404.541077 11323.275391 405.333038 8633.46582 430.353027 8109.54834 485.883118 7345.134277 503.30368 22126.425781 520.318787 22311.8125 520.38501 624875.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343659 PEPMASS=520.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C28H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-26-25(27(36)32-28)30-21-33(26)24-19-22(35)23(20-34)37-24/h21-24,34-35H,2-20H2,1H3,(H2,29,31,32,36)/t22-,23+,24+/m0/s1 INCHIAUX=UZOIBWZKDXBNEO-RBZQAINGSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343659 SCANS=632 57.07058 25183.519531 71.086159 10665.557617 71.308617 10183.93457 75.040207 10870.821289 85.101723 12643.422852 88.754807 11653.728516 91.198799 10714.305664 92.548622 42391.261719 92.555061 28213.742188 101.081886 54776.085938 117.055107 21342.824219 121.457703 10020.462891 128.045166 47758.796875 135.031128 31026.408203 137.045609 71954.3125 152.056473 1491542.875 152.069382 18968.712891 153.040344 206647.78125 172.205429 17097.994141 387.310791 198941.046875 404.130829 25070.054688 404.19519 70340.265625 404.226074 210131.140625 404.24939 121872.335938 404.337616 28493044.0 404.426086 187751.6875 404.447968 205048.328125 404.481506 68270.875 404.511108 31645.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016343660 PEPMASS=542.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Octadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C28H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-26-25(27(36)32-28)30-21-33(26)24-19-22(35)23(20-34)37-24/h21-24,34-35H,2-20H2,1H3,(H2,29,31,32,36)/t22-,23+,24+/m0/s1 INCHIAUX=UZOIBWZKDXBNEO-RBZQAINGSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343660 SCANS=633 51.16386 2943.323242 60.26263 53956.984375 65.969933 2689.291748 71.153526 2961.832275 73.29216 2958.960449 85.326042 3023.462158 92.553223 3725.677979 97.019501 3300.203613 102.398872 2948.506104 103.476189 3797.071045 106.577873 6984.194824 111.136459 3423.124756 124.086899 7685.296875 133.365158 3263.644287 174.039185 3143.19873 188.622635 3092.971191 201.536667 3249.583496 240.203018 3333.641602 269.142609 16293.003906 274.215088 6788.104492 393.314514 4335.643066 426.198669 17606.59375 426.319458 2765082.25 426.411987 14504.75 426.440033 18363.574219 446.599518 3828.747559 467.343658 4912.644043 519.456238 4411.458984 542.366638 909734.25 542.538818 5029.958496 END IONS BEGIN IONS TITLE=CCMSLIB00016343661 PEPMASS=406.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-24-22(25(28)29)19-18-20-23(24)27/h18-20,26-27H,2-17,21H2,1H3,(H,28,29) INCHIAUX=VZKCFFIEQPZTSN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343661 SCANS=634 57.07085 93458.273438 66.006119 9710.280273 69.070557 24637.962891 71.086342 112945.515625 74.097099 23855.8125 83.085762 31033.451172 85.076591 17561.666016 85.101753 90562.53125 91.421463 9521.125 92.551147 16164.008789 97.07814 14381.726562 97.10141 33441.964844 101.581131 10921.969727 106.065536 105501.539062 110.060257 70251.601562 111.657463 10147.355469 113.107361 24266.195312 114.001289 17779.835938 122.06015 201106.84375 122.069778 20645.554688 124.075958 44788.628906 124.086983 79768.390625 125.089996 17172.212891 134.059921 428411.46875 136.039185 2808939.5 136.060654 13227.637695 136.075241 50038.367188 138.054901 103216.507812 142.158813 24604.175781 146.059906 196228.53125 148.075714 47492.425781 150.054825 385180.78125 154.037033 26488.119141 154.049667 569682.625 160.042374 27355.34375 160.07547 181239.984375 161.059555 22313.386719 162.054611 19348.828125 162.091217 17107.650391 162.127426 402634.3125 163.063141 21906.728516 164.051956 16628.050781 164.070053 29454.089844 168.047821 21846.832031 174.054367 54707.882812 174.091141 40468.191406 184.206085 58683.160156 192.047897 41993.789062 208.801071 11577.089844 220.776413 10162.311523 231.396393 11583.524414 232.169067 42344.734375 254.120773 31218.5 255.071793 17105.259766 269.14267 77437.023438 270.145111 32234.085938 290.196655 43313.601562 302.19693 14819.953125 302.247253 1033798.8125 326.146759 22533.742188 338.797363 10942.222656 342.155579 15590.557617 354.603302 11946.370117 358.308899 72408.726562 360.325165 27584.791016 362.340973 22044.529297 370.309845 3810090.25 373.333069 316204.96875 374.30072 11945.235352 388.215942 49223.667969 388.23645 29622.728516 388.320282 6655091.5 388.423676 49415.355469 388.453949 17106.501953 406.127686 19874.908203 406.187225 159917.953125 406.211884 27512.378906 406.330933 8075903.5 406.444672 38386.574219 END IONS BEGIN IONS TITLE=CCMSLIB00016343662 PEPMASS=406.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-24-22(25(28)29)19-18-20-23(24)27/h18-20,26-27H,2-17,21H2,1H3,(H,28,29) INCHIAUX=VZKCFFIEQPZTSN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343662 SCANS=635 57.070808 15299.393555 62.68095 2636.532715 68.936607 2680.984131 71.086388 16333.083984 82.88855 2872.584961 83.085876 4677.524902 84.109283 3220.551758 85.101517 8906.891602 87.348183 2700.817871 91.150146 2791.170166 92.547523 4719.370605 92.553833 13406.996094 92.575684 2610.509521 95.085327 3408.35083 97.101189 3874.988525 98.791237 2471.080078 100.112099 8067.330078 102.457802 2742.77124 106.065277 3461.889648 106.543922 2896.232178 110.060043 8962.84082 110.145233 3047.879395 122.060211 26173.900391 122.068604 3940.453125 124.075401 7735.437988 124.086563 7284.95166 134.060028 62980.703125 134.428848 2721.296143 135.116409 3518.756836 136.039185 371079.6875 136.047119 6423.022461 136.075378 6447.480469 138.054871 17990.853516 146.059769 24190.548828 148.075592 7956.82373 150.054886 49666.585938 153.054245 14120.675781 154.04982 67021.203125 160.075638 28533.474609 161.059082 4450.686035 162.127655 10169.802734 164.070358 5594.834473 165.195633 3054.062256 173.083206 3589.200928 174.091583 5673.706055 178.085358 3073.088135 184.205734 47098.15625 218.153168 5449.882324 219.156998 4127.217285 232.168915 33301.726562 250.143127 4016.398438 269.141907 4826.597168 277.282013 3162.460693 285.071777 7022.949707 302.247314 594118.375 326.146027 6280.032715 358.310364 8057.09668 360.32663 3497.580811 370.309875 537843.375 373.283539 3930.793945 373.33316 177294.375 373.381836 6176.037598 374.333282 4553.944336 388.320343 932795.8125 388.425049 7020.92334 406.330841 992123.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343663 PEPMASS=388.343 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C23H41N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-22-21-23(26-19-25-21)28-20-27-22/h19-20H,2-18H2,1H3,(H2,24,25,26,27,28) INCHIAUX=XROQQVHBBLCLSK-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343663 SCANS=636 54.609329 2356.194824 57.070469 7818.26416 60.365059 2795.550781 64.395912 2580.79248 69.070747 2569.505127 71.086067 5173.666016 71.184631 2786.572266 71.289742 2737.879883 78.148376 2522.498047 79.05442 2701.115723 81.070381 3129.272949 81.584602 2898.310059 85.101593 5935.771973 87.044479 9209.858398 89.060226 320442.78125 90.037788 4513.353516 92.552902 19676.841797 94.648827 2896.799805 97.084 6097.143066 100.112541 2953.486816 107.07061 17355.246094 113.10775 3652.378174 115.123383 6107.077148 117.070198 19677.826172 118.086472 14755.87793 119.174942 2804.817383 122.060219 8273.458984 122.070671 6962.339355 130.086258 5936.189941 131.070175 10225.074219 133.085815 390773.15625 136.06163 185971.5 136.07605 5189.105469 142.158875 82415.234375 150.091156 5130.873535 151.096542 4797.819824 152.070572 7584.561035 158.153641 6622.109375 164.069855 14506.109375 177.111877 163396.71875 177.127472 5584.325195 195.123199 9052.404297 199.961227 3064.988525 203.12822 4382.821289 221.137604 20826.009766 222.124329 6530.040527 232.133652 4112.218262 234.148636 38533.21875 234.1707 3643.421143 239.149429 12289.987305 246.149918 4477.222168 246.195068 2831.541992 260.165344 8115.558105 271.156128 3912.341309 283.174561 23792.103516 303.217499 4129.318359 308.331451 7885.139648 309.193665 3852.716797 318.242676 8356.5625 327.201843 26399.761719 334.488251 3436.987793 342.318237 95497.132812 370.311951 9751.106445 371.17804 6305.56543 371.186432 3131.993652 371.226807 226772.390625 388.211731 10636.554688 388.239471 22718.007812 388.343781 3150263.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343664 PEPMASS=520.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C28H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26-23-27(31-20-30-26)33(21-32-23)28-25(36)24(35)22(19-34)37-28/h20-22,24-25,28,34-36H,2-19H2,1H3,(H,29,30,31)/t22-,24-,25-,28-/m1/s1 INCHIAUX=GAXSSVMSCMVGFB-ZYWWQZICSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343664 SCANS=637 55.789299 4502.864258 55.846142 4399.270508 57.070511 12481.366211 57.820179 36187.710938 58.158661 4813.367676 58.238548 5117.691895 61.468788 4761.856934 62.523079 4990.999023 70.600601 4738.403809 71.086327 9965.464844 75.628937 5198.854004 85.101273 6653.181641 87.04422 8832.322266 89.06015 121829.734375 92.550201 6946.481934 97.083733 7066.815918 101.081528 24887.140625 107.070297 6216.546875 109.050873 5386.829102 110.034973 6204.058105 114.000648 15335.042969 117.054237 18202.820312 124.086517 19497.332031 128.045029 18744.324219 133.085831 130358.242188 135.03006 11576.84375 136.061768 39124.113281 137.045746 32371.998047 142.158783 7439.878418 147.115936 18490.658203 152.056519 686514.375 152.067261 6966.669922 152.069839 11276.953125 153.028473 6307.208984 153.040436 93052.609375 160.042007 13287.335938 172.205322 38534.707031 177.111847 50258.261719 221.138367 7965.449219 244.205505 62106.550781 258.221497 10524.053711 260.602203 7291.938965 269.142059 29277.875 289.225525 10623.567383 374.354858 6709.761719 375.358826 28993.511719 377.362274 9175.033203 387.311401 84014.15625 388.342712 2255269.75 404.103607 12197.516602 404.129974 6097.192383 404.163818 14382.353516 404.195007 28425.412109 404.226715 92492.046875 404.249329 55643.558594 404.337677 12824528.0 404.426147 78661.773438 404.448761 88068.671875 404.481018 30626.529297 404.510498 13064.09668 404.541077 11323.275391 405.333038 8633.46582 430.353027 8109.54834 485.883118 7345.134277 503.30368 22126.425781 520.318787 22311.8125 520.38501 624875.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343665 PEPMASS=520.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C28H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26-23-27(31-20-30-26)33(21-32-23)28-25(36)24(35)22(19-34)37-28/h20-22,24-25,28,34-36H,2-19H2,1H3,(H,29,30,31)/t22-,24-,25-,28-/m1/s1 INCHIAUX=GAXSSVMSCMVGFB-ZYWWQZICSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343665 SCANS=638 57.07058 25183.519531 71.086159 10665.557617 71.308617 10183.93457 75.040207 10870.821289 85.101723 12643.422852 88.754807 11653.728516 91.198799 10714.305664 92.548622 42391.261719 92.555061 28213.742188 101.081886 54776.085938 117.055107 21342.824219 121.457703 10020.462891 128.045166 47758.796875 135.031128 31026.408203 137.045609 71954.3125 152.056473 1491542.875 152.069382 18968.712891 153.040344 206647.78125 172.205429 17097.994141 387.310791 198941.046875 404.130829 25070.054688 404.19519 70340.265625 404.226074 210131.140625 404.24939 121872.335938 404.337616 28493044.0 404.426086 187751.6875 404.447968 205048.328125 404.481506 68270.875 404.511108 31645.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016343666 PEPMASS=542.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Octadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C28H49N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26-23-27(31-20-30-26)33(21-32-23)28-25(36)24(35)22(19-34)37-28/h20-22,24-25,28,34-36H,2-19H2,1H3,(H,29,30,31)/t22-,24-,25-,28-/m1/s1 INCHIAUX=GAXSSVMSCMVGFB-ZYWWQZICSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343666 SCANS=639 51.16386 2943.323242 60.26263 53956.984375 65.969933 2689.291748 71.153526 2961.832275 73.29216 2958.960449 85.326042 3023.462158 92.553223 3725.677979 97.019501 3300.203613 102.398872 2948.506104 103.476189 3797.071045 106.577873 6984.194824 111.136459 3423.124756 124.086899 7685.296875 133.365158 3263.644287 174.039185 3143.19873 188.622635 3092.971191 201.536667 3249.583496 240.203018 3333.641602 269.142609 16293.003906 274.215088 6788.104492 393.314514 4335.643066 426.198669 17606.59375 426.319458 2765082.25 426.411987 14504.75 426.440033 18363.574219 446.599518 3828.747559 467.343658 4912.644043 519.456238 4411.458984 542.366638 909734.25 542.538818 5029.958496 END IONS BEGIN IONS TITLE=CCMSLIB00016343667 PEPMASS=362.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24(26)21-19-23/h18-21,25-26H,2-17,22H2,1H3 INCHIAUX=HLKGSHWMTRQWIU-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343667 SCANS=640 55.055019 155461.609375 57.070782 5716845.5 57.073391 108697.820312 60.445469 95071.5 65.039383 217256.84375 65.264198 96427.640625 69.07048 127184.578125 69.763618 85422.132812 71.08625 5914424.5 71.089439 72344.6875 72.283867 97295.273438 75.854477 96266.3125 81.919853 100608.5625 83.085953 142511.671875 85.101738 4521299.5 90.583519 290621.3125 92.049911 1349101.75 92.549004 459360.65625 92.555252 202285.203125 93.033836 371491.3125 97.101761 134186.484375 99.116913 108211.492188 107.049362 395532.4375 109.052399 980763.6875 110.044609 650281.8125 110.06031 79835360.0 110.076187 516738.90625 111.044197 550598.125 122.060097 706347.9375 123.062492 171937.125 123.068871 152318.78125 124.0755 565877.8125 137.572754 120334.4375 152.84729 118328.210938 158.283554 111342.921875 207.157227 233809.09375 208.160126 168848.125 210.766571 130301.296875 227.221085 124232.875 228.499298 122785.765625 289.026367 115312.117188 362.193939 231238.28125 362.220337 396079.59375 362.246765 1266089.25 362.265869 891599.625 362.340942 163944240.0 362.416382 894072.3125 362.435028 1089170.0 362.461914 379169.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016343668 PEPMASS=602.398 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C34H55N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-27(26-23-20-19-21-24-26)30(38)36-28-31(39)37-29(33(40)41)34(2,3)42-32(28)37/h19-21,23-24,27-29,32,35H,4-18,22,25H2,1-3H3,(H,36,38)(H,40,41)/t27-,28-,29+,32-/m1/s1 INCHIAUX=GXXILQVVPPCHBP-YZALVSPHSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343668 SCANS=641 54.544891 4113.552734 56.55267 3983.78833 57.070499 21795.166016 64.269821 4384.060547 66.928833 18630.152344 66.932808 182554.03125 68.478973 4707.665527 70.065483 23261.914062 70.380043 4568.011719 70.766632 4927.967285 71.08625 35905.121094 74.006432 6853.678223 79.05455 13658.947266 80.701889 5171.093262 85.101578 24847.142578 86.288147 4651.835938 89.584251 19165.619141 89.971046 5047.382324 91.054733 73682.53125 92.549179 5369.135742 92.554092 6281.305176 106.065399 347797.40625 106.072067 7315.355957 110.060127 5542.571289 113.99321 7570.254883 114.001053 164097.140625 114.037453 33520.832031 114.05468 6753.777344 117.057404 5754.035645 118.065269 83656.828125 119.048317 5680.797852 120.080917 115973.9375 121.010513 41693.457031 122.059753 6104.462891 123.025818 8588.966797 128.053116 5419.418945 128.070663 5317.17041 130.064896 6961.855957 137.041794 6036.497559 137.070541 20979.3125 139.086136 7903.979492 141.047852 5850.230957 142.031494 5576.759766 142.158386 6214.006836 145.075684 7632.900391 146.059906 66250.125 147.02597 21606.820312 150.596527 6726.630859 154.275818 5115.911621 160.030182 10919.736328 160.042587 162212.296875 162.037201 12132.170898 164.052551 199254.078125 164.066467 8450.59082 165.065567 85715.445312 167.081207 6225.748535 174.054688 489454.8125 178.031891 5585.350586 183.075729 11832.505859 185.071213 5755.163086 187.05336 14078.84082 190.031769 19578.779297 192.047562 371029.3125 192.061676 5944.142578 193.060806 35999.933594 197.037918 7495.027832 205.041794 5368.312012 206.049744 11419.69043 211.070831 52509.609375 218.026505 24298.808594 236.037323 12861.228516 259.090149 27343.183594 261.10498 7693.759766 268.299469 22149.644531 270.315033 806061.125 287.082947 8593.712891 289.099976 12792.839844 305.093597 36268.214844 333.091034 7200.652832 358.226929 26335.833984 358.253387 71752.695312 358.274231 53696.785156 358.346039 10259776.0 358.420013 57752.175781 358.438538 66801.359375 358.516052 7955.844727 359.350708 9672.392578 386.339661 19349.28125 397.356628 8199.674805 405.872131 6048.008301 492.605255 5695.533691 539.346985 6755.658203 602.397461 3051091.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343669 PEPMASS=602.398 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C34H55N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-27(26-23-20-19-21-24-26)30(38)36-28-31(39)37-29(33(40)41)34(2,3)42-32(28)37/h19-21,23-24,27-29,32,35H,4-18,22,25H2,1-3H3,(H,36,38)(H,40,41)/t27-,28-,29+,32-/m1/s1 INCHIAUX=GXXILQVVPPCHBP-YZALVSPHSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343669 SCANS=642 52.50906 4520.544922 53.214691 4949.27832 57.0709 29000.277344 66.928886 14238.099609 66.932838 168852.203125 69.070717 4706.283691 70.065826 25431.099609 71.086258 37623.867188 76.713341 4542.996582 77.034698 4361.194336 79.054642 13663.362305 85.101753 40645.140625 89.584213 20291.820312 89.989326 4495.586426 91.049637 6798.963867 91.054749 79098.0625 91.872253 5305.84668 92.550194 21939.748047 106.065407 353568.1875 106.07196 4780.304688 106.076088 7728.727539 110.060272 5677.039062 112.136833 4905.430664 113.993187 9153.161133 114.001007 168102.796875 114.037247 27135.214844 114.055 7026.808105 116.070541 5151.340332 118.057907 6418.005859 118.065399 92781.328125 118.26783 4310.651855 119.048729 9203.167969 119.567047 4798.981445 120.080803 124075.195312 121.01059 27586.496094 122.060181 12083.582031 123.13308 4947.53418 128.05249 7764.767578 128.069839 11320.493164 130.064407 10027.637695 132.080734 7913.111328 134.060211 5629.712402 137.070862 30435.802734 140.732681 5511.481445 146.059799 54481.84375 147.025894 21648.630859 150.036819 6385.510742 150.596283 6621.002441 158.059784 9350.415039 160.042542 174443.375 162.036087 10661.313477 164.052521 188699.671875 165.065659 89292.960938 165.078415 9633.371094 167.081497 4976.836426 174.054764 513125.78125 174.066422 7914.115234 175.0224 5221.573242 178.031631 12653.44043 183.076111 9216.985352 187.052689 17565.65625 190.032303 22656.019531 192.047546 381153.4375 192.061081 7277.111328 193.060837 45379.710938 200.106415 10324.789062 206.050415 8393.380859 211.071167 66044.914062 215.048096 9348.325195 216.082458 6966.892578 218.026947 27538.160156 231.09433 8788.321289 236.037445 10957.280273 259.088531 45046.335938 261.105743 8168.117188 268.299988 18958.90625 270.315033 865082.6875 287.084412 12025.429688 289.101349 8192.902344 294.240784 6145.428711 300.759033 5141.032715 305.094208 26956.861328 322.238068 16019.635742 323.240479 20374.5625 324.245575 11011.161133 333.088654 11442.267578 348.350403 5121.478027 351.174438 5424.220703 358.174408 11718.732422 358.226868 26274.117188 358.253662 72043.40625 358.274597 58953.125 358.34613 10654457.0 358.420044 58370.476562 358.438721 65859.0 358.466187 23732.375 358.493073 16046.161133 358.542053 8259.291016 359.350098 11476.775391 362.34201 9191.672852 386.339661 14677.454102 406.397644 10196.319336 412.323608 74149.617188 467.363068 5684.236328 468.361633 11573.195312 602.397461 2887033.25 613.993042 5671.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016343670 PEPMASS=624.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C34H55N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-27(26-23-20-19-21-24-26)30(38)36-28-31(39)37-29(33(40)41)34(2,3)42-32(28)37/h19-21,23-24,27-29,32,35H,4-18,22,25H2,1-3H3,(H,36,38)(H,40,41)/t27-,28-,29+,32-/m1/s1 INCHIAUX=GXXILQVVPPCHBP-YZALVSPHSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343670 SCANS=643 56.151501 2830.32666 58.600311 2415.086182 62.32061 2619.968994 66.533508 2543.636719 67.096703 2650.607422 70.156059 2771.210205 84.664139 2515.263428 86.268921 2871.775879 89.241203 2543.778076 92.552269 20744.03125 104.91729 3121.823975 120.080582 3077.220947 140.354599 2970.355713 182.024277 164105.703125 196.037598 14648.092773 223.050766 12248.821289 267.040222 18830.9375 292.297333 3486.452637 311.081268 3372.078369 355.070648 3932.831299 358.345978 89117.234375 380.327484 19762.039062 465.341492 6329.895508 568.045349 3658.839355 624.378784 34950.023438 630.446167 4467.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016343671 PEPMASS=376.356 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C25H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-24-19-21-25(27-2)22-20-24/h19-22,26H,3-18,23H2,1-2H3 INCHIAUX=SFDDCBOFQQLKRV-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343671 SCANS=644 55.055019 31771.720703 56.574421 14246.794922 57.070831 298196.8125 65.690422 16118.604492 67.055054 21430.083984 69.070557 85106.414062 71.086304 248723.640625 73.790573 16690.324219 81.070473 46847.097656 83.086189 40500.558594 85.065208 22635.5 85.101799 210253.125 88.677696 17338.365234 92.550346 82858.617188 94.086929 58146.859375 95.085838 26494.523438 97.101547 86187.96875 106.06543 81436.351562 107.04924 71119.648438 108.044708 21074.185547 109.046852 13677.564453 109.052513 581467.4375 109.060081 18161.783203 109.101349 40550.015625 110.060303 71223.046875 111.117157 45462.660156 120.044632 24432.1875 122.060066 494330.46875 122.068977 27878.552734 123.060593 12777.991211 123.06794 913134.6875 123.11644 24265.669922 124.075752 5245139.0 136.075531 664084.4375 137.083481 129694.648438 138.091278 50350.574219 145.064682 25120.667969 148.075668 22149.644531 176.107056 53545.738281 177.149948 20564.390625 183.060989 19970.732422 190.121338 29193.746094 192.123581 21058.765625 192.138077 1178216.25 193.145966 340408.75 194.153687 309121.5 204.138504 118655.671875 206.153397 118867.804688 207.161636 300955.125 208.148819 28083.125 208.169327 1095099.5 218.156937 20548.517578 221.172821 22820.380859 230.154114 63878.703125 240.138046 22260.550781 248.142807 154253.9375 249.208481 342546.65625 249.233017 26803.875 250.12233 30355.359375 250.216675 90268.773438 258.18454 252299.046875 260.200562 29558.625 264.137726 50151.78125 265.146362 40953.160156 274.216125 248058.71875 288.23291 32909.191406 290.246124 22527.310547 291.255005 176853.609375 292.262665 49185.441406 301.239014 67025.953125 302.247681 77309.296875 358.309814 4802639.5 361.3349 98342.0625 376.261414 2852735.0 376.357086 30095852.0 376.436951 54443.597656 376.457825 172962.59375 376.541748 38852.71875 392.539307 28651.646484 END IONS BEGIN IONS TITLE=CCMSLIB00016343672 PEPMASS=404.34 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C23H41N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-27-21-20(22(29)28-23)25-19-26-21/h19H,2-18H2,1H3,(H3,24,25,26,27,28,29) INCHIAUX=IHZLVKKKYMHWNQ-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343672 SCANS=645 55.672871 1970.844238 56.655251 1857.988037 59.35677 2639.14917 61.505989 2030.028931 66.911636 2318.234619 68.39109 2027.43457 74.566704 2235.64917 81.034012 5579.297852 92.550629 9504.675781 109.984459 2304.755859 110.060066 2435.557617 128.044876 3682.900146 129.44252 2438.399414 133.477676 3304.67041 135.030136 2915.80542 136.075165 10620.061523 137.045654 6075.530762 148.075668 28012.837891 152.044174 3154.321045 152.056549 97004.5625 153.04097 16477.689453 154.837402 2689.369385 160.149017 2362.294678 162.09108 5439.377441 178.107391 5178.275391 216.137634 8410.496094 218.153625 180734.28125 230.154007 12868.907227 231.11351 3944.111328 232.168854 3693.412109 248.164078 22005.546875 250.179626 25977.611328 255.072937 8014.877441 258.183716 3746.162842 284.744507 3190.215576 288.231537 6629.366211 290.24823 5406.592285 300.232056 12677.014648 301.236145 17784.658203 302.247314 3928.69751 314.246094 3506.783691 319.248657 16332.234375 326.148651 16276.59082 332.258911 12985.981445 333.2612 45308.773438 361.30545 4106.608398 362.342163 3699.105713 372.325806 85485.523438 376.453644 2839.099854 386.303925 3621.395508 387.311096 11339.566406 393.659668 2846.422119 404.124695 8022.796387 404.338531 893073.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016343673 PEPMASS=536.38 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C28H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-25-22(26(37)32-28)30-20-33(25)27-24(36)23(35)21(19-34)38-27/h20-21,23-24,27,34-36H,2-19H2,1H3,(H2,29,31,32,37)/t21-,23-,24-,27-/m1/s1 INCHIAUX=KXUOLJZCWPQDHI-VBHAUSMQSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343673 SCANS=646 50.915539 3021.846924 61.70636 3063.500732 63.048248 3042.725342 73.743767 2872.556885 74.867958 3189.422119 76.011322 4343.180176 84.212822 3758.658936 92.074127 3146.102783 92.547768 7013.794922 92.554123 17264.337891 101.081787 10364.860352 106.065376 6025.219727 122.071587 5801.605469 124.087128 4067.415527 127.591843 3769.537109 128.045929 6116.119141 129.857285 3195.065674 136.062347 3408.931396 137.045837 10756.638672 142.15918 14696.139648 143.162308 3789.237793 144.544846 3490.328857 152.056534 245711.046875 153.041153 24819.238281 158.154129 6904.930176 160.042297 8783.055664 190.159225 18762.785156 206.343872 4135.746094 244.116714 2932.571777 244.136292 150879.125 260.237 38366.722656 269.141632 6922.36377 270.145172 4190.097168 302.126434 3950.803711 348.951996 4036.544922 387.311859 33202.609375 404.16394 7305.708496 404.227081 36268.257812 404.249481 27730.232422 404.337738 5325529.5 404.426117 33805.496094 404.448639 36848.738281 404.481415 14208.255859 404.57254 4749.06543 420.332642 26010.208984 536.309631 13572.743164 536.385071 5371.085938 556.112976 4375.861816 END IONS BEGIN IONS TITLE=CCMSLIB00016343674 PEPMASS=536.38 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C28H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-25-22(26(37)32-28)30-20-33(25)27-24(36)23(35)21(19-34)38-27/h20-21,23-24,27,34-36H,2-19H2,1H3,(H2,29,31,32,37)/t21-,23-,24-,27-/m1/s1 INCHIAUX=KXUOLJZCWPQDHI-VBHAUSMQSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343674 SCANS=647 51.151741 2773.612793 52.86742 2612.625 58.376869 3308.847412 63.765911 3009.45166 64.589203 3234.350098 67.400391 2863.342285 67.781601 2991.302246 68.336067 3367.828125 73.904312 3154.895508 78.730942 3008.375 79.321136 3170.470459 79.374092 3158.952881 80.432129 3439.809814 85.00116 2986.220215 92.55204 7358.812012 100.560547 3432.008057 101.082237 10704.807617 128.045441 7228.671875 135.030365 5428.347168 137.045563 14584.539062 152.044174 7733.664062 152.056595 250588.03125 152.069458 4917.57666 153.04068 33025.355469 172.697205 4073.014648 215.813187 3704.004395 387.311432 32214.871094 404.194489 13401.839844 404.227081 40932.339844 404.24942 29406.882812 404.337799 5962982.5 404.426392 34106.433594 404.44928 42881.484375 404.478973 14853.311523 404.542023 5595.475586 405.339203 8062.923828 406.064941 3912.032471 415.741119 3922.765625 536.37616 4786.760254 END IONS BEGIN IONS TITLE=CCMSLIB00016343675 PEPMASS=558.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C28H49N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-25-22(26(37)32-28)30-20-33(25)27-24(36)23(35)21(19-34)38-27/h20-21,23-24,27,34-36H,2-19H2,1H3,(H2,29,31,32,37)/t21-,23-,24-,27-/m1/s1 INCHIAUX=KXUOLJZCWPQDHI-VBHAUSMQSA-N PUBMED=Octadecanal_Amine_batch4_P4_B8.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343675 SCANS=648 51.314201 2596.797607 62.036419 5083.232422 62.039822 90347.007812 82.916893 3077.271973 86.171837 2855.987793 87.853722 3037.169922 92.549362 8129.263184 92.963669 3276.475342 106.57798 4001.856934 194.293335 3554.239746 244.670639 3763.501221 284.759125 3779.23584 426.201294 14955.488281 426.31955 2238221.75 426.41275 9158.103516 426.43988 12797.897461 460.473541 3864.143066 491.577972 3840.617676 558.183899 9126.897461 558.361755 1526641.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343676 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C)C(=O)O INCHI=InChI=1S/C13H25NO2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13(15)16/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,15,16)/b8-7- INCHIAUX=QKRYAKLIISOHSY-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343676 SCANS=649 50.318241 58014.78125 50.91106 70291.742188 52.540821 61219.265625 55.052601 158004.6875 55.055111 2109734.25 55.057751 118757.726562 56.050411 706929.4375 57.048119 126353.617188 57.070648 358498.3125 57.11462 71552.460938 58.066002 3222164.25 58.07029 92598.234375 59.948372 70992.75 61.99453 67536.3125 62.090599 105057.609375 66.386719 77864.796875 67.054848 262591.6875 69.070663 3648993.25 69.074432 207035.09375 70.065857 296223.90625 71.08622 276778.5625 74.057091 119010.570312 74.060799 1672951.625 81.070381 559565.6875 82.207397 73651.328125 83.086159 7909395.0 83.093277 118073.75 84.081612 98924.484375 90.050217 153144.71875 90.055496 1949342.125 92.549217 195769.078125 95.086098 624632.1875 97.101662 4459586.5 98.090378 100163.96875 98.096893 1672096.125 102.055367 7864307.5 102.060623 143626.875 112.112198 319976.53125 112.6577 103308.953125 122.421829 93881.96875 132.185593 87932.796875 133.790924 83847.648438 137.132751 175473.4375 167.231186 79680.898438 182.190262 42603408.0 182.223083 251508.453125 228.148422 502137.65625 228.158157 424982.8125 228.195679 75601560.0 228.232437 338165.5 228.242722 528979.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343677 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C)C(=O)O INCHI=InChI=1S/C13H25NO2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13(15)16/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,15,16)/b8-7- INCHIAUX=QKRYAKLIISOHSY-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343677 SCANS=650 50.311859 297584.0 52.74551 291930.625 55.05513 7617329.0 56.050331 2354884.25 57.0481 450018.5625 57.07056 1399030.625 58.066002 9898183.0 59.192081 298569.75 59.997601 262376.90625 61.252731 318668.28125 67.054817 832861.125 69.070648 12981312.0 69.074417 523055.71875 70.065689 990816.6875 71.086151 879990.0 74.06076 6424691.0 81.070473 1205418.125 83.086159 24862164.0 83.09053 412743.03125 84.081306 636096.375 88.40033 352342.78125 90.055557 6539794.0 92.554443 812066.875 95.085907 2043685.125 97.101677 14130252.0 98.096893 4736432.0 99.167572 320081.375 102.055351 23075084.0 102.060379 339911.625 102.062317 853829.3125 109.101341 654511.375 112.11235 1431869.0 137.132431 626978.5625 182.190262 136603776.0 182.223175 714585.3125 200.200684 389752.09375 201.930847 337626.65625 228.149048 1381734.0 228.195663 214022384.0 228.231766 903536.1875 228.242874 1463468.625 236.309494 332263.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343678 PEPMASS=313.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-2-3-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17)18/h6-7,14,19H,2-5,8-13H2,1H3,(H,21,22)(H4,17,18,20)/b7-6- INCHIAUX=XHDHMMNQSGPYGX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343678 SCANS=651 50.324261 2177.081055 55.055031 4158.973145 59.060879 2770.927246 59.326809 1819.377075 60.05389 2211.948242 60.056461 27391.886719 69.070618 5445.214844 70.062462 3067.521729 70.065857 41967.210938 72.081589 12699.189453 81.070396 2837.037354 83.085907 10930.987305 84.081383 31170.291016 85.940369 2446.69751 92.548576 2569.891846 92.553497 5836.018555 95.085747 3922.713379 97.076241 9716.413086 97.101608 5859.424316 98.060257 12529.959961 98.096703 4096.810059 100.076042 3601.122803 112.075706 4748.215332 112.087242 38517.800781 112.112373 67667.875 113.070869 6293.39502 114.094933 2941.602539 114.102814 71152.757812 114.127769 11974.46875 116.070747 26826.160156 119.052963 2673.400391 128.070831 29002.623047 130.065186 6671.467773 130.087372 4651.519043 130.097458 43124.542969 130.122971 6321.079102 132.044678 2597.874268 140.081818 3269.310791 142.085602 4369.61377 144.080719 22895.332031 154.15892 40905.03125 156.174271 15067.251953 158.060089 11063.661133 158.092346 80884.304688 158.117432 134705.546875 160.075302 4361.62793 166.159225 6404.652832 168.174515 60893.699219 170.153702 5892.388672 171.090927 5077.890625 182.153778 47633.796875 182.189713 7695.57959 189.102493 5726.00293 192.409241 2551.864258 205.514038 2506.87085 208.185806 4027.067383 208.205719 104532.351562 208.220612 2486.396729 209.208191 2641.671387 210.190796 3167.272949 210.221313 136335.71875 210.242096 4396.315918 222.221252 30795.902344 224.236511 8004.459961 239.681366 2701.704346 240.231628 6218.875977 253.228149 7843.170898 254.21106 351819.8125 254.239349 5237.875488 255.214218 15330.314453 267.254242 11036.277344 268.226776 82940.226562 269.26944 7152.76123 272.183716 4192.34082 277.264496 3104.890381 286.182465 2854.08667 295.216187 34076.914062 295.248962 14659.798828 295.278229 11428.732422 296.232452 12229.692383 306.018494 2640.920898 313.225891 96548.289062 313.258606 348026.78125 313.287354 81027.78125 313.360626 4050.138184 316.501923 2476.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016343679 PEPMASS=313.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-2-3-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17)18/h6-7,14,19H,2-5,8-13H2,1H3,(H,21,22)(H4,17,18,20)/b7-6- INCHIAUX=XHDHMMNQSGPYGX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343679 SCANS=652 52.554821 221501.828125 55.055149 1121295.75 55.677101 140566.640625 57.07093 279024.84375 60.056499 18537900.0 60.058842 298059.0625 60.059681 480427.5625 63.551949 418912.46875 68.050323 277860.1875 69.070633 2213908.0 70.065903 26734844.0 71.049896 364773.4375 72.081528 8031207.5 78.313347 514621.75 81.070847 181807.203125 83.086143 4375523.5 84.07621 467194.5 84.08139 14395187.0 84.086548 364361.90625 92.551514 725231.5625 97.071793 165621.40625 97.076492 6487296.0 97.082909 253576.453125 97.101646 2505061.0 98.060501 3354689.75 98.096848 257257.5625 99.044357 335838.65625 100.076027 2067593.375 112.087227 29841572.0 113.07122 3757197.75 114.054893 880847.875 114.102837 50617088.0 115.086823 448398.59375 116.070839 16232093.0 128.070694 16834590.0 130.097549 33664252.0 136.11261 338368.625 140.081573 2016825.0 141.06575 751759.125 156.174667 5389643.5 158.082306 939307.5625 158.0923 56292348.0 166.159653 429982.25 168.173965 377052.875 208.205872 51022604.0 210.179916 691115.25 210.189468 432595.5 210.221451 96949376.0 210.262894 605750.5 226.216446 659907.6875 235.216232 874923.6875 236.200958 863315.6875 250.227753 895146.25 252.242996 1993191.5 253.227325 6157492.0 254.156204 1334909.0 254.167038 1115187.875 254.211197 182385840.0 254.254608 900482.6875 254.266724 1240799.0 267.253937 5367792.0 268.506073 224699.78125 269.269653 4900247.0 277.239685 246131.765625 279.206421 781163.5625 295.249054 8785713.0 296.233093 7030171.0 313.162689 486809.21875 313.183777 1664015.875 313.1987 1222622.5 313.25943 238550928.0 313.318329 1144948.5 313.335175 1700276.5 313.356659 609873.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343680 PEPMASS=313.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-2-3-4-5-6-7-8-9-12-19-16(18)20-13-10-11-14(17)15(21)22/h6-7,14H,2-5,8-13,17H2,1H3,(H,21,22)(H3,18,19,20)/b7-6- INCHIAUX=LSJDMDMOYSLGFF-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343680 SCANS=653 50.324261 2177.081055 55.055031 4158.973145 59.060879 2770.927246 59.326809 1819.377075 60.05389 2211.948242 60.056461 27391.886719 69.070618 5445.214844 70.062462 3067.521729 70.065857 41967.210938 72.081589 12699.189453 81.070396 2837.037354 83.085907 10930.987305 84.081383 31170.291016 85.940369 2446.69751 92.548576 2569.891846 92.553497 5836.018555 95.085747 3922.713379 97.076241 9716.413086 97.101608 5859.424316 98.060257 12529.959961 98.096703 4096.810059 100.076042 3601.122803 112.075706 4748.215332 112.087242 38517.800781 112.112373 67667.875 113.070869 6293.39502 114.094933 2941.602539 114.102814 71152.757812 114.127769 11974.46875 116.070747 26826.160156 119.052963 2673.400391 128.070831 29002.623047 130.065186 6671.467773 130.087372 4651.519043 130.097458 43124.542969 130.122971 6321.079102 132.044678 2597.874268 140.081818 3269.310791 142.085602 4369.61377 144.080719 22895.332031 154.15892 40905.03125 156.174271 15067.251953 158.060089 11063.661133 158.092346 80884.304688 158.117432 134705.546875 160.075302 4361.62793 166.159225 6404.652832 168.174515 60893.699219 170.153702 5892.388672 171.090927 5077.890625 182.153778 47633.796875 182.189713 7695.57959 189.102493 5726.00293 192.409241 2551.864258 205.514038 2506.87085 208.185806 4027.067383 208.205719 104532.351562 208.220612 2486.396729 209.208191 2641.671387 210.190796 3167.272949 210.221313 136335.71875 210.242096 4396.315918 222.221252 30795.902344 224.236511 8004.459961 239.681366 2701.704346 240.231628 6218.875977 253.228149 7843.170898 254.21106 351819.8125 254.239349 5237.875488 255.214218 15330.314453 267.254242 11036.277344 268.226776 82940.226562 269.26944 7152.76123 272.183716 4192.34082 277.264496 3104.890381 286.182465 2854.08667 295.216187 34076.914062 295.248962 14659.798828 295.278229 11428.732422 296.232452 12229.692383 306.018494 2640.920898 313.225891 96548.289062 313.258606 348026.78125 313.287354 81027.78125 313.360626 4050.138184 316.501923 2476.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016343681 PEPMASS=313.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-2-3-4-5-6-7-8-9-12-19-16(18)20-13-10-11-14(17)15(21)22/h6-7,14H,2-5,8-13,17H2,1H3,(H,21,22)(H3,18,19,20)/b7-6- INCHIAUX=LSJDMDMOYSLGFF-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343681 SCANS=654 52.554821 221501.828125 55.055149 1121295.75 55.677101 140566.640625 57.07093 279024.84375 60.056499 18537900.0 60.058842 298059.0625 60.059681 480427.5625 63.551949 418912.46875 68.050323 277860.1875 69.070633 2213908.0 70.065903 26734844.0 71.049896 364773.4375 72.081528 8031207.5 78.313347 514621.75 81.070847 181807.203125 83.086143 4375523.5 84.07621 467194.5 84.08139 14395187.0 84.086548 364361.90625 92.551514 725231.5625 97.071793 165621.40625 97.076492 6487296.0 97.082909 253576.453125 97.101646 2505061.0 98.060501 3354689.75 98.096848 257257.5625 99.044357 335838.65625 100.076027 2067593.375 112.087227 29841572.0 113.07122 3757197.75 114.054893 880847.875 114.102837 50617088.0 115.086823 448398.59375 116.070839 16232093.0 128.070694 16834590.0 130.097549 33664252.0 136.11261 338368.625 140.081573 2016825.0 141.06575 751759.125 156.174667 5389643.5 158.082306 939307.5625 158.0923 56292348.0 166.159653 429982.25 168.173965 377052.875 208.205872 51022604.0 210.179916 691115.25 210.189468 432595.5 210.221451 96949376.0 210.262894 605750.5 226.216446 659907.6875 235.216232 874923.6875 236.200958 863315.6875 250.227753 895146.25 252.242996 1993191.5 253.227325 6157492.0 254.156204 1334909.0 254.167038 1115187.875 254.211197 182385840.0 254.254608 900482.6875 254.266724 1240799.0 267.253937 5367792.0 268.506073 224699.78125 269.269653 4900247.0 277.239685 246131.765625 279.206421 781163.5625 295.249054 8785713.0 296.233093 7030171.0 313.162689 486809.21875 313.183777 1664015.875 313.1987 1222622.5 313.25943 238550928.0 313.318329 1144948.5 313.335175 1700276.5 313.356659 609873.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343682 PEPMASS=271.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O3/c1-2-3-4-5-6-7-8-9-10-16-12(14(18)19)11-13(15)17/h6-7,12,16H,2-5,8-11H2,1H3,(H2,15,17)(H,18,19)/b7-6- INCHIAUX=CIRUMJDGUOYCFV-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343682 SCANS=655 53.040321 129764.132812 53.381592 61862.082031 55.05529 315578.1875 57.07082 105674.507812 60.045269 1768528.875 64.689056 76136.992188 67.055023 1269392.5 67.799133 116448.960938 69.070572 583295.375 70.065903 1022697.4375 74.024422 176123.4375 76.039948 86822.429688 79.054993 102742.851562 81.070534 2988823.75 82.065857 149125.859375 82.276176 74095.28125 83.086143 1211753.25 84.044968 301196.75 84.081444 588292.5625 87.055794 147459.828125 88.039886 10431393.0 92.549149 164268.21875 92.555183 145807.515625 93.070732 97390.179688 95.086029 3309701.0 95.092201 155002.625 96.081169 719436.875 97.101669 737232.9375 100.039749 159260.34375 100.07605 124365.796875 100.112503 457599.625 101.071342 2309354.5 101.115799 188303.40625 107.085747 111241.703125 109.101852 107457.523438 110.096817 182699.359375 114.055237 333345.5625 123.116653 125604.367188 124.075638 96214.609375 128.034561 497767.09375 128.06337 288271.9375 128.070694 14218914.0 133.06076 558835.375 137.132309 1948437.125 138.127594 830043.3125 140.143158 400662.5625 141.102219 424666.96875 142.086227 1903343.5 145.060501 436739.25 149.132477 300688.0 152.14386 112656.210938 156.102249 157802.75 156.174942 193280.796875 166.129684 243758.4375 166.158966 30093098.0 168.174484 1529583.125 182.189621 133604.609375 184.16954 1226893.875 190.158951 107467.773438 194.153748 523150.5 208.169754 1656480.75 209.521118 90964.421875 212.110764 119428.1875 212.122482 399109.21875 212.164368 55172124.0 224.237518 377375.4375 225.172882 153659.171875 225.179169 151167.0 225.195908 8071192.5 225.240417 6003867.0 225.263519 98776.796875 226.180344 306448.0 249.69342 74811.3125 254.175781 670042.875 271.141205 349472.15625 271.201385 46340220.0 271.244141 6415013.0 271.281921 103648.273438 271.289825 91530.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016343683 PEPMASS=271.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O3/c1-2-3-4-5-6-7-8-9-10-16-12(14(18)19)11-13(15)17/h6-7,12,16H,2-5,8-11H2,1H3,(H2,15,17)(H,18,19)/b7-6- INCHIAUX=CIRUMJDGUOYCFV-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343683 SCANS=656 55.055359 831552.875 60.045219 3502844.25 61.610859 304689.375 61.893551 303326.65625 67.055023 2628383.5 67.67942 306037.78125 68.050598 310709.03125 69.070839 615454.3125 70.065918 1818928.875 81.070557 6634875.0 83.086014 1873688.125 84.044853 911386.5625 84.08123 1042398.25 87.055702 429541.59375 88.039909 19822698.0 92.550346 1066011.25 95.086029 6394489.5 96.081192 1490666.625 97.101639 1109235.25 100.076233 488763.53125 101.071228 4231739.0 110.096413 346581.34375 114.055367 591616.125 123.117607 386934.21875 128.03363 570889.125 128.070679 26812896.0 133.060883 831585.75 137.132309 3368367.25 138.127731 958653.25 140.143402 421403.875 141.101776 558975.625 142.086258 4155267.75 145.060898 466728.78125 149.13295 829352.5625 166.158966 57420784.0 168.175278 2743586.0 184.16951 2243806.5 194.153641 924072.3125 208.169754 3235626.0 212.122498 812873.0625 212.164352 111610880.0 218.454971 423558.34375 225.195953 16167394.0 225.218369 601986.0625 226.179626 680992.875 254.174545 1915780.5 271.201385 97387672.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343684 PEPMASS=293.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O3/c1-2-3-4-5-6-7-8-9-10-16-12(14(18)19)11-13(15)17/h6-7,12,16H,2-5,8-11H2,1H3,(H2,15,17)(H,18,19)/b7-6- INCHIAUX=CIRUMJDGUOYCFV-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343684 SCANS=657 51.662739 1540.119751 83.061119 2060.712158 92.547783 4522.382812 92.5541 7592.158691 120.989464 1846.38501 124.087791 2297.173828 137.059311 1898.11731 138.015961 23465.083984 143.837723 2109.266357 168.151566 1906.383545 182.083405 3430.218262 197.330154 1986.59375 203.734665 2235.777832 234.146271 57725.800781 234.169922 2505.384766 234.690079 2325.825684 248.21225 11325.019531 249.214752 5760.787598 261.596558 2213.318848 293.177887 76993.921875 293.202881 13946.864258 293.303497 5873.505859 294.217133 10571.282227 END IONS BEGIN IONS TITLE=CCMSLIB00016343685 PEPMASS=272.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-8-9-10-15-12(14(18)19)11-13(16)17/h6-7,12,15H,2-5,8-11H2,1H3,(H,16,17)(H,18,19)/b7-6- INCHIAUX=FUUXEHJCRLYYJX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343685 SCANS=658 50.31588 21227.033203 51.387859 25716.726562 55.052879 36938.050781 55.055141 413692.8125 57.07061 69808.5 58.766911 22354.548828 60.045311 229752.390625 66.506844 26696.279297 67.054916 225548.03125 68.05822 57977.328125 69.070648 570329.5 70.065811 192447.828125 70.074074 29832.224609 71.069252 30460.427734 71.086082 56287.949219 74.024223 88356.5625 81.070541 491751.28125 82.065933 33382.320312 82.073776 115817.203125 83.081268 49911.734375 83.08622 1328310.25 84.044937 214894.875 84.08123 104037.804688 84.089577 43758.378906 85.084732 29538.412109 86.024117 102205.296875 88.039917 2295417.75 89.04335 275508.78125 92.548691 89474.0 92.554993 71842.5 95.085968 496616.6875 96.081619 162576.875 96.089203 176506.296875 97.095383 39347.660156 97.1017 777363.1875 100.039612 262718.0 101.071342 149641.828125 102.055397 959869.4375 102.074722 69562.171875 110.096619 47343.96875 114.055237 74256.179688 116.034622 217839.171875 118.049744 73510.507812 128.01915 36101.09375 128.034348 916957.0 128.070694 2107794.0 129.074249 680842.3125 134.044815 598587.0625 137.132431 230868.859375 138.126724 53671.511719 138.135834 120700.351562 139.131104 33678.777344 140.143005 35686.472656 141.1465 40153.117188 142.086304 664175.0 143.089493 103855.429688 146.044815 1116079.75 150.135727 38669.882812 156.101624 76903.289062 157.064407 31677.955078 166.158981 3662139.5 167.16243 2562953.25 167.173279 33793.589844 167.177628 43898.570312 168.174545 184627.34375 169.177887 98878.4375 184.16925 201121.703125 185.173019 99235.757812 194.153656 54409.75 194.231079 29548.160156 194.683548 26929.576172 195.15712 83786.0 208.169708 148658.828125 209.173553 190211.703125 212.164413 6973202.0 213.167801 5191423.5 224.236786 108854.4375 225.195038 53403.421875 225.240799 43200.847656 226.17984 2401744.5 226.199615 607799.3125 226.244186 324153.34375 227.183411 38226.128906 250.209564 33597.222656 254.174957 112911.992188 254.210358 62414.941406 255.177963 87868.601562 272.182556 11779644.0 272.245728 610518.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343686 PEPMASS=272.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-8-9-10-15-12(14(18)19)11-13(16)17/h6-7,12,15H,2-5,8-11H2,1H3,(H,16,17)(H,18,19)/b7-6- INCHIAUX=FUUXEHJCRLYYJX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343686 SCANS=659 53.130501 42359.652344 55.055141 469925.65625 57.070839 63048.519531 58.213181 39554.972656 59.845379 36871.472656 60.04538 121844.515625 61.21637 36795.886719 64.594879 39841.535156 67.05529 200798.546875 68.045769 68811.148438 69.070663 662573.125 69.073914 50785.1875 69.941231 40108.796875 70.066132 125312.601562 71.086487 87573.960938 72.316231 40774.59375 74.02459 121254.515625 81.070442 375629.84375 83.086159 1651441.25 84.045082 314468.125 84.08152 96902.960938 86.024384 101728.453125 88.039909 1859505.125 92.552742 107604.109375 95.086014 453822.9375 96.081291 95645.625 96.088531 44052.816406 97.101646 1000418.125 100.039726 326634.59375 102.055321 1217648.125 102.332237 45943.335938 110.925491 41088.578125 116.034363 311289.15625 118.050331 110879.9375 128.024765 50146.851562 128.026443 25537.308594 128.034302 1243701.75 128.043167 72744.679688 128.070694 1902895.125 129.074799 65628.34375 134.044769 739213.4375 137.132248 291703.40625 138.12854 69632.21875 142.086441 637947.0 146.044739 1463057.375 146.05603 81238.273438 151.793198 44625.351562 156.10199 78734.476562 156.174408 49151.574219 166.144379 76368.664062 166.148285 63997.269531 166.158966 3767391.0 167.162735 312764.96875 168.17421 211351.859375 183.765762 45189.355469 184.169632 143843.703125 194.154297 87322.007812 208.169693 165430.03125 212.164352 8447063.0 213.167679 792373.1875 226.156967 93781.40625 226.179901 3729366.5 226.240295 56109.015625 254.175385 235559.40625 272.184875 19230680.0 272.248199 281591.0 279.928406 49028.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016343687 PEPMASS=286.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO4/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18/h6-7,13,16H,2-5,8-12H2,1H3,(H,17,18)(H,19,20)/b7-6- INCHIAUX=WXDAXZIWUNEILM-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343687 SCANS=660 51.557941 26439.412109 55.05336 78274.085938 55.05621 203817.15625 55.97467 29051.824219 57.071678 30202.623047 67.055809 39535.074219 68.048241 41446.726562 68.051262 68505.710938 69.067802 102057.390625 69.071907 392244.40625 70.066566 41965.285156 71.08358 36082.183594 71.087128 53686.261719 71.550392 65312.566406 77.400978 29074.869141 83.081993 141967.875 83.087463 1017772.5625 84.040672 121959.476562 84.046303 931017.9375 84.082329 77331.742188 84.090424 48751.082031 85.030312 218671.9375 85.049278 50530.421875 86.061478 65029.40625 87.04557 33439.019531 92.552223 129487.171875 95.087341 114972.070312 96.04583 78487.75 97.096237 55074.039062 97.103027 537505.3125 98.055092 80848.5625 98.061829 865749.4375 99.065201 114732.117188 102.056686 307079.3125 114.047867 146707.484375 114.055237 2523001.25 115.060028 261738.140625 116.0709 1135316.5 124.077072 43238.53125 130.040543 73855.914062 130.049911 2234288.75 131.035126 126092.5625 131.053513 562292.625 137.132858 61428.183594 142.038818 94841.84375 142.049881 3317884.25 143.053482 687109.625 148.060181 377194.96875 154.160294 39687.050781 156.066635 43081.351562 156.101761 200728.9375 156.174728 552838.8125 157.17923 151262.171875 157.365479 35978.019531 160.060379 698994.5 170.117523 39594.855469 183.53891 33845.792969 194.190796 95246.679688 195.194229 57318.296875 222.185242 370549.15625 223.188736 335200.875 223.223892 71807.882812 226.180801 41918.789062 239.212677 55744.679688 240.131546 41182.578125 240.195206 5960408.5 240.215088 450382.15625 257.334198 41237.589844 268.190765 228314.140625 269.192932 1059601.5 269.228668 183418.578125 276.844879 39300.421875 286.199493 19641860.0 286.283081 58904.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016343688 PEPMASS=286.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO4/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18/h6-7,13,16H,2-5,8-12H2,1H3,(H,17,18)(H,19,20)/b7-6- INCHIAUX=WXDAXZIWUNEILM-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343688 SCANS=661 53.548752 38893.449219 55.054901 211355.890625 58.99614 45286.234375 67.05471 65110.433594 68.049973 83916.992188 69.070633 381479.5625 79.84227 51678.777344 81.070312 57663.144531 83.086143 788740.0625 84.04052 52139.113281 84.045021 808340.3125 84.081497 250600.34375 85.028763 180376.171875 85.084183 88457.625 92.552223 360704.5625 95.085831 99198.0 96.044441 93536.195312 97.101723 458929.21875 98.060493 761616.875 99.063843 76701.148438 102.054901 165628.65625 114.047562 89799.15625 114.055252 1911601.0 115.058403 99728.914062 116.070801 1046427.5 130.049927 1456206.625 130.086166 123576.421875 131.033691 105812.6875 131.053146 306247.9375 131.088989 128793.179688 142.04982 2214490.0 143.053406 348594.5625 148.059952 237369.921875 156.101471 188258.0625 156.1745 366488.4375 157.177673 97566.21875 160.060196 493144.0 193.982788 55259.917969 220.48735 51090.726562 222.185135 270394.96875 223.187469 161366.90625 223.225189 284879.0 240.195251 4510358.5 240.215256 219476.046875 240.248657 60745.472656 268.189453 216060.265625 269.193085 584914.25 269.22934 724802.1875 286.19989 15133365.0 286.254028 475467.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016343689 PEPMASS=285.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H28N2O3/c1-2-3-4-5-6-7-8-9-12-17-13(15(19)20)10-11-14(16)18/h6-7,13,17H,2-5,8-12H2,1H3,(H2,16,18)(H,19,20)/b7-6- INCHIAUX=LRTYYDTUMWKUSO-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343689 SCANS=662 55.055111 521513.46875 57.070801 97890.835938 57.968189 90179.414062 67.05484 198433.546875 68.050331 489572.03125 69.070663 883356.125 70.065819 279060.65625 71.303207 100447.914062 81.07045 386348.84375 83.086159 2108348.75 84.039757 168647.921875 84.044983 6170120.5 84.050171 194373.40625 84.081512 905702.25 85.028954 580052.125 86.060791 510861.53125 91.10257 111028.484375 92.551643 305056.09375 95.085991 449769.28125 96.036812 91240.21875 96.044861 255759.625 97.101723 1298529.125 97.488182 100309.648438 98.060478 6860376.0 98.096588 134935.109375 98.351402 130067.132812 102.055328 1232007.125 111.385803 101389.328125 112.039703 188069.0625 114.055206 17638570.0 115.087082 577556.5 130.049911 37528444.0 130.086121 264913.0 137.132538 133287.953125 138.091415 218077.890625 142.027023 298484.46875 142.04985 33500616.0 156.065216 179894.640625 156.16185 196691.421875 156.174698 3664874.25 160.060501 291522.96875 170.08078 281836.6875 194.189514 698800.9375 222.185074 6702993.0 222.217926 759926.875 226.179306 159955.234375 239.211487 13191994.0 240.194824 338524.03125 268.190491 18263418.0 268.22525 1787975.125 268.252411 145682.75 284.715454 123462.570312 285.151978 375654.0625 285.21701 53825616.0 285.246002 1445735.125 285.283691 332319.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016343690 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCC(=O)O INCHI=InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-8-9-10-13-11-12(14)15/h6-7,13H,2-5,8-11H2,1H3,(H,14,15)/b7-6- INCHIAUX=XKXVYIQHKHJIQM-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343690 SCANS=663 55.05505 312187.53125 57.070621 52872.324219 60.045021 147419.65625 69.070618 551100.0625 70.065849 62810.378906 71.086273 64381.386719 76.039757 188226.0 81.070129 58052.800781 83.086113 1155952.5 84.081253 183737.609375 88.039818 1063820.375 92.548027 119161.804688 92.55426 154849.265625 95.085968 122653.078125 97.101471 543439.1875 98.096573 92249.273438 106.0242 43894.742188 121.334717 41085.910156 123.678413 44234.902344 139.532181 47571.558594 168.161728 33996.390625 168.174332 1676339.0 192.128204 51656.632812 214.17984 6482326.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343691 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCC(=O)O INCHI=InChI=1S/C12H23NO2/c1-2-3-4-5-6-7-8-9-10-13-11-12(14)15/h6-7,13H,2-5,8-11H2,1H3,(H,14,15)/b7-6- INCHIAUX=XKXVYIQHKHJIQM-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343691 SCANS=664 51.692261 9609.609375 53.544559 9845.561523 55.05265 18707.060547 55.05513 256801.9375 57.070808 64798.945312 60.04525 123857.34375 67.054832 18440.830078 69.070671 427750.25 69.074478 18775.589844 70.065781 28670.890625 71.086113 25437.888672 76.039993 178601.9375 76.631172 8574.808594 80.279716 8015.473633 81.070457 61076.066406 83.086166 1066089.625 83.090363 11361.111328 84.081398 244553.84375 88.039879 992485.4375 88.044434 10028.769531 92.550903 82719.609375 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BEGIN IONS TITLE=CCMSLIB00016343695 PEPMASS=316.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H27N3O2/c1-2-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19-14/h6-7,12-13,15,18H,2-5,8-11H2,1H3,(H,17,19)(H,20,21)/b7-6- INCHIAUX=QXOKUMPQLATDRB-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343695 SCANS=668 51.555679 2266.442383 56.903179 1891.798828 62.09848 1808.170532 67.764488 1943.107544 83.063789 2096.519775 83.117638 1966.367554 91.054832 5005.473633 92.549133 11493.584961 92.555328 5212.199219 96.940392 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H31NO2/c1-4-6-7-8-9-10-11-12-13-17-15(16(18)19)14(3)5-2/h9-10,14-15,17H,4-8,11-13H2,1-3H3,(H,18,19)/b10-9-/t14-,15-/m0/s1 INCHIAUX=UPCGSPSHCTYAKJ-KZZSIXTMSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343696 SCANS=669 54.129551 64175.222656 54.796219 53581.90625 55.055061 250026.953125 59.030579 51619.519531 61.408051 71175.609375 62.25288 51813.84375 63.407959 59009.464844 63.47427 48143.203125 69.07058 436111.90625 71.016319 56670.570312 71.086037 139327.609375 81.070312 176393.453125 83.086121 772882.625 86.096947 695488.25 88.039703 183692.296875 89.18251 60937.066406 92.550827 217237.25 92.767448 61321.375 95.085907 88531.828125 97.101486 559871.8125 98.096893 370579.78125 100.112457 2688302.0 100.119049 138182.8125 116.107292 345748.84375 132.102051 309325.75 140.143036 500792.90625 140.190521 66360.203125 144.101562 590201.9375 154.15834 196447.9375 156.174973 176001.671875 208.18605 109529.664062 222.202118 257038.875 224.236984 21955866.0 224.28125 108368.03125 242.248642 92306.507812 270.242401 25907454.0 273.509705 67557.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016343697 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)CC 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ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C16H32N2O2/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(17)16(19)20/h6-7,15,18H,2-5,8-14,17H2,1H3,(H,19,20)/b7-6- INCHIAUX=GZTSTDVSEDCBIN-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343698 SCANS=671 55.05508 604388.3125 55.55471 87448.640625 55.805099 87102.21875 56.05035 277668.09375 59.904869 87977.5 67.055222 437580.375 69.07061 1189062.625 71.086166 79682.46875 71.312027 174477.296875 71.836594 88472.875 81.070663 139233.75 82.065727 111705.46875 83.086189 2518393.25 84.070831 326723.875 84.081383 46949124.0 84.094856 130448.117188 85.065361 374977.53125 86.092049 161846.75 86.096916 1132143.375 87.80127 88162.039062 94.065392 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END IONS BEGIN IONS TITLE=CCMSLIB00016343699 PEPMASS=285.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C16H32N2O2/c1-2-3-4-5-6-7-8-11-14-18-15(16(19)20)12-9-10-13-17/h6-7,15,18H,2-5,8-14,17H2,1H3,(H,19,20)/b7-6- INCHIAUX=SJRLFXGOHYVKKZ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343699 SCANS=672 55.05508 604388.3125 55.55471 87448.640625 55.805099 87102.21875 56.05035 277668.09375 59.904869 87977.5 67.055222 437580.375 69.07061 1189062.625 71.086166 79682.46875 71.312027 174477.296875 71.836594 88472.875 81.070663 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92558584.0 268.273468 552760.8125 268.28653 566159.6875 268.355347 122749.640625 285.187256 586257.5 285.200195 327986.21875 285.253296 86160128.0 285.304413 532893.4375 285.31842 546595.625 285.338379 209523.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016343700 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-3-4-5-6-7-8-9-10-12-16-14(15(17)18)11-13-19-2/h7-8,14,16H,3-6,9-13H2,1-2H3,(H,17,18)/b8-7-/t14-/m0/s1 INCHIAUX=DVLSCKDKKBKXKK-DANTVBBOSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343700 SCANS=673 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122602896.0 212.164581 1660393.0 240.171112 1857165.5 240.19545 31765910.0 242.193359 203914976.0 270.313141 795872.6875 288.19873 404522688.0 288.264374 2382386.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343701 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-3-4-5-6-7-8-9-10-12-16-14(15(17)18)11-13-19-2/h7-8,14,16H,3-6,9-13H2,1-2H3,(H,17,18)/b8-7-/t14-/m0/s1 INCHIAUX=DVLSCKDKKBKXKK-DANTVBBOSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343701 SCANS=674 54.592918 135699.75 55.05518 1775075.375 56.05043 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PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CCCN)C(=O)O INCHI=InChI=1S/C15H30N2O2/c1-2-3-4-5-6-7-8-9-13-17-14(15(18)19)11-10-12-16/h6-7,14,17H,2-5,8-13,16H2,1H3,(H,18,19)/b7-6- INCHIAUX=NIMJOVAHJOFWFY-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343702 SCANS=675 50.397789 71312.734375 50.926769 77307.609375 55.055309 243924.203125 60.045189 77330.015625 63.551899 85239.023438 67.054993 90546.546875 69.070801 352443.0 70.065887 9286071.0 70.068779 234358.953125 81.070488 119811.226562 82.988403 88712.773438 83.086189 1314730.625 84.081413 1684866.0 88.039879 287874.21875 92.549026 321724.34375 92.555344 141713.734375 97.101532 574598.0 100.076187 328907.4375 111.02903 80282.890625 114.055321 89731.867188 115.086792 400778.40625 116.070847 17055340.0 127.086937 318531.4375 128.070648 3270514.25 141.060043 80141.960938 156.174622 9136228.0 166.15863 1000187.0 208.205826 11834054.0 210.220673 102498.226562 212.164276 1861022.0 218.933975 80225.703125 225.196472 192581.28125 225.234589 244648.0 226.21637 235294.53125 253.227158 13337004.0 254.156616 245458.984375 254.211166 37753872.0 271.175232 196945.4375 271.203278 1618073.625 271.237579 22084902.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343703 PEPMASS=271.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_cis-4-decanal (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCC(N)C(=O)O INCHI=InChI=1S/C15H30N2O2/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(16)15(18)19/h6-7,14,17H,2-5,8-13,16H2,1H3,(H,18,19)/b7-6- INCHIAUX=XFPIYPNOLNVZMA-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343703 SCANS=676 50.397789 71312.734375 50.926769 77307.609375 55.055309 243924.203125 60.045189 77330.015625 63.551899 85239.023438 67.054993 90546.546875 69.070801 352443.0 70.065887 9286071.0 70.068779 234358.953125 81.070488 119811.226562 82.988403 88712.773438 83.086189 1314730.625 84.081413 1684866.0 88.039879 287874.21875 92.549026 321724.34375 92.555344 141713.734375 97.101532 574598.0 100.076187 328907.4375 111.02903 80282.890625 114.055321 89731.867188 115.086792 400778.40625 116.070847 17055340.0 127.086937 318531.4375 128.070648 3270514.25 141.060043 80141.960938 156.174622 9136228.0 166.15863 1000187.0 208.205826 11834054.0 210.220673 102498.226562 212.164276 1861022.0 218.933975 80225.703125 225.196472 192581.28125 225.234589 244648.0 226.21637 235294.53125 253.227158 13337004.0 254.156616 245458.984375 254.211166 37753872.0 271.175232 196945.4375 271.203278 1618073.625 271.237579 22084902.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343704 PEPMASS=304.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-12-15-20-18(19(21)22)16-17-13-10-9-11-14-17/h6-7,9-11,13-14,18,20H,2-5,8,12,15-16H2,1H3,(H,21,22)/b7-6- INCHIAUX=ATMKOKRMQNOWMD-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343704 SCANS=677 52.298908 89145.546875 55.052589 147885.171875 55.055141 2024568.75 57.070709 313662.96875 64.554253 180021.640625 67.055023 351953.375 69.067108 205704.46875 69.070663 3133494.75 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167.16687 187020.1875 167.393768 114636.078125 168.174713 523695.0625 174.127609 3960726.0 174.142776 190988.765625 178.086166 4408868.0 188.143402 801259.0625 194.190155 226809.90625 194.835571 143142.96875 212.164734 1092093.5 236.997437 115705.023438 240.195297 411361.40625 258.149323 172358.921875 258.165375 566866.8125 258.221436 76478784.0 258.266571 360543.125 258.278259 474026.46875 286.21698 370026.21875 287.939484 130086.382812 304.154175 965180.875 304.168457 590061.5 304.226776 118587832.0 304.284668 612458.5 304.299072 855216.1875 304.319946 272717.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016343705 PEPMASS=304.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-12-15-20-18(19(21)22)16-17-13-10-9-11-14-17/h6-7,9-11,13-14,18,20H,2-5,8,12,15-16H2,1H3,(H,21,22)/b7-6- INCHIAUX=ATMKOKRMQNOWMD-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343705 SCANS=678 50.504921 8470.293945 54.040649 11133.107422 55.055191 177043.484375 57.07082 21188.712891 60.045311 12498.69043 62.28912 10804.165039 64.554329 15572.34668 65.187248 9594.540039 67.05497 52033.304688 67.944839 11023.628906 69.070663 245926.828125 69.074448 15430.608398 70.065804 52985.324219 76.055351 19951.300781 81.070663 103402.34375 83.0812 19266.732422 83.086151 437492.9375 84.081284 22493.542969 87.263672 11575.213867 88.039879 164282.640625 90.735321 11704.928711 91.054901 32773.5625 92.552544 41350.214844 95.085938 100992.929688 96.081223 39826.214844 97.101547 251268.546875 103.054642 152526.25 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37370.050781 258.221405 5582985.0 276.226166 28219.996094 286.183289 75567.101562 286.213531 25679.291016 297.962616 12334.117188 304.195007 610824.6875 304.22644 9035272.0 304.284637 35894.039062 304.299194 68530.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016343706 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h6-7,14H,2-5,8-13H2,1H3,(H,17,18)/b7-6- INCHIAUX=BJUNLURKEKSEAJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343706 SCANS=679 55.05505 774792.625 57.070709 243058.84375 63.55164 332969.53125 63.55447 105557.039062 69.070633 1597627.375 70.065826 1965325.25 70.119652 100517.609375 71.086441 142971.953125 81.070183 147564.578125 83.086113 2897816.5 84.081352 12284689.0 84.085579 156711.640625 84.086708 219246.578125 91.270126 119762.757812 92.549896 332316.71875 93.619759 115370.960938 95.085487 233668.0 95.863892 124777.890625 97.101646 1637193.75 100.07608 2105438.5 104.643997 122954.28125 112.370323 112180.007812 114.054916 796636.625 116.070808 3212737.25 120.669296 118672.164062 126.043373 113815.6875 128.070618 14796517.0 145.785187 126471.34375 153.280319 141351.625 208.165283 449342.59375 208.20575 57221720.0 221.218231 125389.578125 226.216507 531862.375 254.093719 230276.625 254.125092 231283.421875 254.139221 409841.03125 254.156357 1209345.625 254.167358 1187144.375 254.211075 164616560.0 254.254868 577675.125 254.266693 1085108.625 254.313339 180633.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016343707 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h6-7,14H,2-5,8-13H2,1H3,(H,17,18)/b7-6- INCHIAUX=BJUNLURKEKSEAJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343707 SCANS=680 52.050919 250716.4375 54.917179 207886.59375 55.052811 472342.21875 55.055031 2006357.0 57.070801 408398.0625 59.78582 193224.921875 63.551651 968380.5 66.856323 196826.15625 68.050056 337184.46875 68.710602 212166.453125 69.070663 2900674.0 70.062233 292163.3125 70.065826 4206547.0 70.069443 312929.84375 74.239906 199944.15625 83.086189 7072410.5 84.081413 27707502.0 84.085213 555583.1875 92.349472 207707.921875 92.552307 774509.0 95.085899 462282.84375 97.101662 3613757.25 100.076073 5156780.5 100.082176 457922.25 103.189636 221820.109375 114.055153 1347911.25 116.062637 378412.4375 116.070824 7849009.5 128.070679 34248940.0 151.606689 221182.421875 152.735046 268299.34375 178.554123 246669.75 208.165283 879407.4375 208.205872 136033168.0 226.21608 987887.25 242.517105 257643.015625 252.253357 339568.625 254.139908 983965.5 254.156158 2959981.75 254.167068 2477580.5 254.211227 403354144.0 254.254715 1590974.375 254.266907 2906676.5 254.282608 895503.8125 254.313156 465661.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016343708 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h6-7,14H,2-5,8-13H2,1H3,(H,17,18)/b7-6- INCHIAUX=BJUNLURKEKSEAJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343708 SCANS=681 50.124889 5304.666504 55.05505 35553.402344 55.05706 4333.611816 57.07074 7896.191895 57.82008 5596.931152 63.55146 24300.925781 63.554501 6902.632812 68.041969 5857.848145 69.070648 62561.792969 70.065918 92328.492188 71.085983 9491.342773 77.532753 5395.80957 78.265587 5738.312988 83.060997 63349.335938 83.086128 129277.703125 84.081383 486349.25 84.085808 5416.20166 84.086746 10325.365234 86.554024 6488.392578 92.552742 20445.806641 95.060738 28489.658203 97.101593 66918.296875 100.076149 95145.5 109.063744 7043.432617 110.071472 12969.580078 114.054893 29220.394531 116.07093 156403.578125 124.087051 16009.833008 128.070648 603112.9375 128.078552 7427.761719 128.084473 10510.182617 128.143692 10407.072266 133.780884 6064.512695 136.21376 7865.499023 157.177139 8824.640625 159.784363 5467.430176 204.402893 7310.362305 208.138306 8226.743164 208.166016 23087.095703 208.180908 745866.125 208.205658 2439122.0 208.220596 53873.851562 210.196396 56326.503906 212.16861 7413.804688 226.216995 18243.150391 254.109833 11448.445312 254.187698 493238.78125 254.21106 9049387.0 254.254807 44738.464844 254.266342 61389.191406 254.282562 28772.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016343709 PEPMASS=276.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h6-7,14H,2-5,8-13H2,1H3,(H,17,18)/b7-6- INCHIAUX=BJUNLURKEKSEAJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343709 SCANS=682 50.066551 1519.677368 52.592499 1525.627686 54.87854 1515.875488 69.047569 2158.377441 89.463707 1997.942139 90.001732 1730.190063 112.079453 2031.738159 112.372337 1905.724121 118.963913 1849.698608 121.064491 2412.556885 133.03212 3240.615234 162.945068 2115.138916 165.831314 1892.711548 206.734314 1889.227173 208.20578 7459.768555 217.83754 2070.400635 230.18924 4743.172363 246.745102 2231.344727 248.198288 30808.400391 276.193176 664407.3125 276.258148 5450.786621 276.268829 3555.68335 288.548523 2197.93335 END IONS BEGIN IONS TITLE=CCMSLIB00016343710 PEPMASS=271.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-decanal (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H27NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h6-7,14H,2-5,8-13H2,1H3,(H,17,18)/b7-6- INCHIAUX=BJUNLURKEKSEAJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343710 SCANS=683 50.397789 71312.734375 50.926769 77307.609375 55.055309 243924.203125 60.045189 77330.015625 63.551899 85239.023438 67.054993 90546.546875 69.070801 352443.0 70.065887 9286071.0 70.068779 234358.953125 81.070488 119811.226562 82.988403 88712.773438 83.086189 1314730.625 84.081413 1684866.0 88.039879 287874.21875 92.549026 321724.34375 92.555344 141713.734375 97.101532 574598.0 100.076187 328907.4375 111.02903 80282.890625 114.055321 89731.867188 115.086792 400778.40625 116.070847 17055340.0 127.086937 318531.4375 128.070648 3270514.25 141.060043 80141.960938 156.174622 9136228.0 166.15863 1000187.0 208.205826 11834054.0 210.220673 102498.226562 212.164276 1861022.0 218.933975 80225.703125 225.196472 192581.28125 225.234589 244648.0 226.21637 235294.53125 253.227158 13337004.0 254.156616 245458.984375 254.211166 37753872.0 271.175232 196945.4375 271.203278 1618073.625 271.237579 22084902.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343711 PEPMASS=244.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CO)C(=O)O INCHI=InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,16,17)/b7-6- INCHIAUX=HLGRCIHWQMMVLV-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343711 SCANS=684 55.052559 59165.625 55.055111 748875.1875 56.050449 55373.824219 57.070648 150472.203125 60.0453 387849.8125 60.814548 30941.755859 61.04694 34540.074219 67.055054 99487.09375 69.067162 73636.4375 69.070671 1185399.0 69.074417 57601.0625 69.841057 29605.414062 70.066048 52953.410156 71.086143 105884.15625 72.04512 261761.15625 74.05658 53256.320312 74.060799 1383475.125 81.07048 202932.0 81.478783 32350.371094 83.086182 2720541.25 84.044937 116671.132812 84.080902 31903.90625 88.039886 439049.21875 90.055473 495447.46875 91.257553 28389.046875 92.548668 40406.363281 95.085983 189128.4375 96.081284 179797.359375 97.101646 1564008.25 101.833862 31750.134766 102.055496 247427.1875 106.050247 1044179.0625 108.258987 32936.246094 110.096519 71363.640625 114.091629 510531.5 118.050133 2616958.75 118.057037 34198.886719 124.112251 48909.707031 128.106964 76249.398438 137.132492 83689.476562 140.144531 51444.980469 142.086273 528426.375 152.143646 35370.863281 152.646423 31080.210938 154.158691 440562.34375 156.101593 78582.945312 166.159012 171725.28125 168.174545 275754.4375 170.190155 76464.21875 171.097244 36076.667969 180.174484 638111.8125 182.190552 61166.566406 198.185181 6670148.5 208.16951 176860.078125 214.179779 107926.390625 226.180008 2411252.0 244.138504 164798.390625 244.150375 105249.84375 244.190536 26314798.0 244.242523 175294.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016343712 PEPMASS=244.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CO)C(=O)O INCHI=InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,16,17)/b7-6- INCHIAUX=HLGRCIHWQMMVLV-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343712 SCANS=685 53.613419 52215.742188 55.055119 780209.125 56.050282 69811.304688 57.070591 127219.765625 60.045269 523620.15625 61.047241 65293.554688 64.140518 50899.28125 67.055023 87138.109375 69.070618 1378542.375 71.086143 109162.195312 72.045197 323089.21875 74.060783 1583437.75 80.803703 53750.277344 81.070396 187704.0625 83.086159 3230119.75 84.044899 80660.875 88.039848 477054.59375 90.055557 423052.84375 92.548187 102697.398438 92.553947 78869.40625 93.96476 53689.796875 95.085938 243551.859375 96.081078 237625.96875 97.095352 92515.882812 97.101593 1490489.25 102.055473 395249.625 106.050194 1185777.25 110.097054 48858.660156 113.998756 56808.828125 114.091667 470356.40625 118.050049 2989692.5 118.057213 39497.175781 128.106735 68822.101562 137.132935 73370.367188 142.086426 682897.6875 154.158844 422225.84375 156.101395 120820.898438 157.759476 51970.613281 159.623886 51561.988281 166.159103 131132.875 168.175064 251312.125 170.190308 96565.429688 180.174866 598605.3125 198.18512 7468472.5 208.169312 208739.296875 214.179855 195314.796875 226.179886 2651018.5 226.202682 91780.4375 244.19046 28752012.0 244.241928 207538.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016343713 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h7-8,12-13,15-16H,3-6,9-11H2,1-2H3,(H,17,18)/b8-7- INCHIAUX=MMRWKARIYQRUKB-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343713 SCANS=686 55.055161 3118262.0 56.050251 457050.53125 57.070572 487023.21875 58.0658 229005.390625 64.550903 286261.53125 67.054764 442390.21875 67.54023 214310.515625 68.439377 226369.5625 69.070633 5607469.5 70.065613 1297021.125 71.086281 317881.4375 72.0811 243679.28125 74.060654 2556203.25 81.070213 802659.5625 82.217468 244259.8125 83.086166 10328650.0 86.060562 3887738.75 88.039658 1040567.5625 88.076248 3923974.75 91.432137 279082.3125 92.547577 304119.65625 92.553108 884224.125 93.742287 280687.9375 95.085709 463653.9375 97.096443 418781.9375 97.101677 5521463.5 98.060387 1789465.125 102.055313 3747304.25 104.070862 525851.6875 110.09671 3060266.0 114.05484 430345.46875 116.070824 5739007.0 120.065552 2688088.25 124.111954 444606.9375 128.106781 664448.375 132.065536 6324026.5 147.630554 292932.875 154.159073 1510350.0 156.1017 1885005.25 166.158508 784725.5 168.174667 1668895.375 169.065521 248384.84375 170.116821 556385.8125 194.190399 5745643.5 196.170456 658608.4375 196.205444 1023797.8125 212.200653 37330496.0 214.179993 9088926.0 222.185074 1234677.75 240.195557 38585416.0 250.692764 361521.59375 258.149689 1114073.75 258.206116 159767232.0 258.251282 815350.9375 258.262573 1310447.75 274.803375 313052.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343714 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h7-8,12-13,15-16H,3-6,9-11H2,1-2H3,(H,17,18)/b8-7- INCHIAUX=MMRWKARIYQRUKB-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343714 SCANS=687 53.53347 64118.085938 55.05513 1862110.5 56.050282 278857.28125 57.07053 375629.8125 57.334961 64963.707031 64.550537 156987.828125 67.055 153580.328125 67.600327 72177.304688 69.070648 2973415.75 69.074409 145804.46875 69.490219 71295.8125 70.065857 844061.9375 71.086121 163063.671875 72.081421 106294.09375 74.060738 1333499.125 81.070374 466615.28125 82.616249 77673.703125 83.086159 5961084.5 83.09063 135571.21875 84.044746 101282.742188 86.055267 102642.515625 86.060593 2026314.625 86.096687 188822.453125 87.100037 122323.664062 88.039886 614449.125 88.076241 2265224.25 92.552399 341008.90625 95.085876 363323.71875 96.080917 235900.03125 97.101601 3338232.25 98.060532 1025053.1875 102.055359 2132193.75 104.070808 330575.78125 110.096657 1673507.125 114.055107 265686.1875 116.070839 3058598.5 120.065712 1378866.875 122.119049 79313.617188 124.111923 315669.625 126.127892 95789.257812 128.106873 319175.75 130.086349 93538.070312 132.065491 3177075.0 134.096085 129232.398438 137.13176 104721.640625 138.127213 110288.578125 142.12178 79174.671875 153.150742 115150.671875 154.159103 699854.4375 156.101761 1167714.75 156.474365 94276.78125 166.158813 395831.59375 168.174469 1036751.0625 169.804153 86242.625 170.117844 118012.460938 194.17247 182154.859375 194.190277 3392234.0 196.169525 311618.15625 196.206009 634383.625 210.221344 292307.40625 211.226196 204251.609375 212.200684 20423004.0 212.229752 964865.625 214.179916 4638337.5 219.552078 96668.289062 222.184692 936395.5625 240.195679 20397650.0 258.133514 185874.8125 258.149719 521417.8125 258.161133 412324.0 258.206177 79350392.0 258.229004 2700864.75 260.397766 79302.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016343715 PEPMASS=280.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h7-8,12-13,15-16H,3-6,9-11H2,1-2H3,(H,17,18)/b8-7- INCHIAUX=MMRWKARIYQRUKB-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343715 SCANS=688 52.005199 1815.199219 66.274391 2085.492432 67.958527 1634.326538 70.065369 1985.005981 72.143402 1940.151367 84.045242 1820.495728 85.96154 2052.389648 97.014503 2311.166016 111.049301 2606.568359 111.055611 30305.525391 122.764053 2301.701416 126.733368 2073.634521 154.158539 4953.744141 162.10231 5582.150879 163.110229 4033.492676 164.118332 2405.461426 182.153397 4252.515625 192.112335 5155.493652 208.167007 4865.081543 218.151382 107517.984375 218.172775 4196.601562 234.182953 2588.717773 236.161911 72183.007812 236.197327 4502.110352 249.828476 2184.810791 259.1427 2018.306396 262.176544 34994.824219 280.187531 287413.6875 280.273132 5741.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016343716 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-11-14-22-20(21(24)25)15-17-16-23-19-13-10-9-12-18(17)19/h6-7,9-10,12-13,16,20,22-23H,2-5,8,11,14-15H2,1H3,(H,24,25)/b7-6- INCHIAUX=IBMZQLLSFYSUSJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343716 SCANS=689 52.339169 56961.976562 53.469601 48131.863281 60.045139 169703.8125 67.055038 472845.75 69.070518 140168.09375 70.065857 321824.15625 81.070572 977327.0625 83.086098 200693.859375 84.081367 175854.984375 86.570541 56402.4375 88.039879 2374560.5 92.551552 382284.0 95.086014 976282.8125 96.081383 200651.703125 97.101959 93363.164062 100.716011 57987.789062 107.085182 59880.4375 114.055054 97080.421875 115.054718 140806.8125 117.057503 170283.5625 118.065399 844078.5 128.070679 2065662.25 130.065918 112448.5 132.060257 257025.671875 132.080811 38925676.0 132.097595 147278.875 132.101486 305794.15625 132.894836 65978.132812 137.132263 668036.5 137.27565 75819.992188 138.127731 187745.96875 140.14296 79947.101562 142.065048 162733.5 142.086365 271007.9375 143.073181 152901.953125 144.044144 150600.78125 144.080719 2973747.0 144.092194 101839.59375 146.059982 14475013.0 149.132614 74818.171875 156.174683 2212293.25 160.075516 157480.1875 166.144196 131816.890625 166.158936 7172508.0 168.174774 476360.40625 170.05986 833297.375 184.16922 230752.59375 188.035355 240790.15625 188.043686 228335.796875 188.057419 626196.9375 188.070496 36082592.0 188.105499 201890.4375 188.125 80752.882812 194.154449 167644.859375 212.164337 12829619.0 232.021042 67046.984375 297.232513 765164.375 343.237701 14456593.0 343.302216 107688.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016343717 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-11-14-22-20(21(24)25)15-17-16-23-19-13-10-9-12-18(17)19/h6-7,9-10,12-13,16,20,22-23H,2-5,8,11,14-15H2,1H3,(H,24,25)/b7-6- INCHIAUX=IBMZQLLSFYSUSJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343717 SCANS=690 54.59705 322800.375 55.055431 295019.9375 58.52766 302144.90625 60.04509 1475825.25 67.054962 3734068.0 69.070702 838459.1875 70.065964 2250849.0 77.039452 412083.78125 81.065948 590912.875 81.070473 7711362.5 82.065651 808708.0 83.086243 1809960.5 84.081238 1206879.375 88.039886 17670754.0 89.039322 404088.9375 91.054703 645552.0 91.475487 304289.96875 92.549583 1116338.5 95.086014 8571742.0 96.081253 1627048.625 97.101593 655487.25 110.096283 410404.59375 114.055107 856581.75 115.054619 1330514.0 116.880318 349746.71875 117.057449 1783459.625 117.070129 418150.59375 118.065247 8560933.0 128.070679 17358968.0 128.07872 292078.34375 130.064972 1739393.5 132.042465 439370.78125 132.054337 750442.875 132.059982 2205952.5 132.064133 1429700.0 132.080795 314035168.0 132.097092 1819715.25 132.101425 2446553.75 137.132431 4536297.0 138.127487 914636.0625 140.143539 538017.4375 142.065887 1795503.875 142.08609 1806691.75 143.073303 1218287.375 144.044357 813394.875 144.080719 23522102.0 146.036011 754867.3125 146.059952 121750400.0 149.132889 433531.4375 156.174591 19502302.0 160.0755 1696083.625 166.15892 63782372.0 168.174637 3666077.5 170.060028 7684590.0 184.168945 2489548.75 188.035126 1983588.625 188.043503 1338200.5 188.070465 284454208.0 188.105209 1672469.0 194.153244 1020901.125 212.164307 100238488.0 214.179947 570020.8125 279.821289 369469.84375 297.232208 5832368.0 343.23761 113271696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343718 PEPMASS=365.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H30N2O2/c1-2-3-4-5-6-7-8-11-14-22-20(21(24)25)15-17-16-23-19-13-10-9-12-18(17)19/h6-7,9-10,12-13,16,20,22-23H,2-5,8,11,14-15H2,1H3,(H,24,25)/b7-6- INCHIAUX=IBMZQLLSFYSUSJ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343718 SCANS=691 53.967369 1830.248657 64.818878 2103.977295 76.142998 2064.719727 84.081352 3548.971924 92.548363 3900.567139 92.554352 5443.466797 101.746613 2202.329102 110.021507 2526.091797 143.083878 2444.98584 165.131531 2816.456787 179.104416 2611.384766 182.05748 46126.539062 182.189407 6477.247559 190.156036 3954.451904 208.166885 7787.93457 210.052536 48177.835938 210.22139 159903.484375 210.241867 5882.189941 215.596375 2391.490723 234.096329 2965.958252 234.146164 306972.34375 252.157959 2864.917969 262.946777 2496.081299 300.540924 2382.923584 306.316132 6379.275879 319.253235 4329.484375 322.711609 2998.641846 347.209045 3356.667725 365.219574 432735.125 365.350586 7308.865234 365.392914 11817.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016343719 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-14-20-18(19(22)23)15-16-10-12-17(21)13-11-16/h6-7,10-13,18,20-21H,2-5,8-9,14-15H2,1H3,(H,22,23)/b7-6- INCHIAUX=UPTBBEYEOIMFQQ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343719 SCANS=692 55.052898 99723.351562 55.05518 968460.125 56.333851 62762.0625 57.070728 166345.5 65.04763 61576.714844 67.055054 187540.8125 68.55307 101851.335938 69.067093 124142.992188 69.070648 1442771.375 69.074028 155019.28125 70.065842 251049.5625 71.086258 112874.4375 80.053963 176487.796875 81.070686 408591.75 81.074791 66993.429688 83.081146 160600.8125 83.086151 3493574.25 84.081711 84307.671875 91.054657 336996.375 92.552834 84369.632812 93.069962 96813.75 95.049782 601341.375 95.086098 438997.34375 97.101662 1884539.0 103.054573 274809.46875 106.051193 75708.914062 107.0494 1194192.125 119.049332 6264866.5 119.055763 114321.0 121.064941 7137920.0 121.077591 111834.273438 123.044167 13723892.0 128.070633 103442.25 133.06514 411311.40625 135.068008 131092.921875 136.075623 2847428.5 137.059235 198953.8125 137.132401 87802.265625 145.064407 135771.171875 146.060242 140872.796875 147.043945 10759200.0 148.075577 6156941.0 150.091278 10473626.0 154.158951 338994.4375 156.174606 17566480.0 165.05455 20902912.0 166.085907 163314.90625 166.15863 252516.796875 168.174393 1121538.75 173.095688 108517.679688 178.085617 148098.46875 182.081177 1085519.0 190.122375 1602527.625 194.081207 1653201.875 202.122513 136002.78125 204.138107 337471.5625 267.432251 82635.296875 274.155029 252585.8125 274.216217 40391308.0 274.278595 293077.03125 300.563141 88442.257812 302.211273 328466.4375 317.477356 107040.484375 320.076935 140105.734375 320.142944 562158.0625 320.161041 345677.46875 320.221619 79562224.0 320.298859 535425.625 320.324341 297376.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016343720 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-14-20-18(19(22)23)15-16-10-12-17(21)13-11-16/h6-7,10-13,18,20-21H,2-5,8-9,14-15H2,1H3,(H,22,23)/b7-6- INCHIAUX=UPTBBEYEOIMFQQ-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343720 SCANS=693 52.51165 386042.5625 55.052769 569703.875 55.055119 3573985.75 57.070679 933356.25 67.054878 337775.6875 68.552818 382964.96875 69.067146 527578.5 69.070671 5369409.5 70.065811 1171178.125 71.086037 505063.1875 71.512703 358188.53125 80.05378 536286.0625 81.070541 1647535.625 83.086143 14421169.0 84.081337 382743.46875 91.054733 1360902.625 92.553238 1761998.0 95.049522 2449584.0 95.085999 1813150.5 95.555611 412503.28125 97.101593 7111876.5 103.054741 1084666.0 107.049454 4689068.0 109.065086 458498.90625 119.049301 27209450.0 121.064919 34664524.0 121.077911 666639.5 123.044167 54206652.0 133.064758 1614133.25 135.068405 527210.125 136.075607 12222657.0 137.059799 933778.25 137.132462 643403.625 140.143875 473565.625 146.060303 494224.625 147.043945 45590500.0 148.075546 27060486.0 150.091278 41163592.0 154.159103 1081202.25 156.174591 64787572.0 165.05452 78663832.0 166.087814 471055.5625 166.158722 1180427.0 168.174759 3308319.25 178.086609 435538.875 182.0811 3692019.0 190.12262 5959282.0 194.081039 6355085.5 204.138565 1744416.875 212.164932 493101.21875 241.838852 398342.75 274.155243 1167577.0 274.216187 153922480.0 275.549683 442599.21875 302.211761 1012676.3125 305.015533 439015.125 318.076385 430374.5625 320.143646 1907934.25 320.159943 1256857.0 320.221588 276972096.0 320.299011 1835617.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343721 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C15H29NO2/c1-4-5-6-7-8-9-10-11-12-16-14(13(2)3)15(17)18/h8-9,13-14,16H,4-7,10-12H2,1-3H3,(H,17,18)/b9-8- INCHIAUX=WZEGQWYIMMXDBW-HJWRWDBZSA-N PUBMED=cis-4-decanal_Amine_batch1_P1_B4.mzML:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343721 SCANS=694 52.55481 563304.3125 55.05513 4572253.5 57.070782 1326446.375 64.055634 895339.375 65.224854 268561.40625 67.055153 803878.75 69.07061 8184049.5 69.39859 220134.453125 69.58075 265487.28125 70.066162 1111337.125 71.08638 414958.875 72.081497 8252444.0 80.05938 251976.0 81.070221 1682653.125 83.086143 14967268.0 84.081306 7765772.5 86.096992 46478540.0 91.768967 264210.0 92.550201 677520.875 95.08609 1895229.25 97.101593 8312755.0 102.091721 5949539.5 112.112556 429421.34375 116.070953 398838.21875 118.086388 4652761.5 126.127777 7233162.0 130.086273 16244483.0 137.132568 821565.875 138.126923 354724.78125 140.143295 2248857.25 154.159103 1033492.3125 156.174362 679492.625 157.118576 286260.5 168.174423 818679.0625 182.189438 342301.03125 210.179871 2219657.25 210.189499 1772588.25 210.221405 307832160.0 210.263046 1923791.0 210.285995 397856.59375 228.231842 928750.8125 250.968353 349623.09375 256.154816 899965.625 256.17099 2682809.25 256.182343 1964776.875 256.226746 369804448.0 256.271698 1961562.375 256.282715 2649788.25 256.298187 798190.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016343722 PEPMASS=318.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO8/c15-5-9(18)12(20)11(19)8(17)4-14-10-6(13(21)22)2-1-3-7(10)16/h1-3,8-9,11-12,14-20H,4-5H2,(H,21,22)/t8-,9+,11+,12+/m0/s1 INCHIAUX=LNGLKNHZCXKENO-LUTQBAROSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:2454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343722 SCANS=695 66.619034 2417.440186 69.034264 4904.039062 70.817703 1751.450562 83.049637 3556.272461 85.028976 4281.914551 96.789497 2142.093994 99.044144 2588.612061 103.039131 4620.112305 103.39518 2338.337158 110.475906 2353.017578 111.044281 3881.23584 129.054733 5362.59375 136.039276 39372.175781 136.075836 6907.004395 138.05481 6802.855957 148.039246 22455.03125 150.09082 2309.73584 153.078217 3366.58374 154.04982 28702.923828 154.086441 3153.602295 162.055496 6414.638672 166.049728 37893.125 166.086624 5081.475586 180.101135 2467.604736 200.06987 3911.718262 216.06604 7437.33252 228.065613 3780.012939 246.075134 2852.43042 264.0867 21826.302734 265.904724 2278.409912 282.097687 4730.180664 300.108032 11804.344727 300.14325 7432.730957 318.118378 95458.414062 318.154907 15634.19043 END IONS BEGIN IONS TITLE=CCMSLIB00016343723 PEPMASS=318.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO8/c15-5-9(18)12(20)11(19)8(17)4-14-10-6(13(21)22)2-1-3-7(10)16/h1-3,8-9,11-12,14-20H,4-5H2,(H,21,22)/t8-,9+,11+,12+/m0/s1 INCHIAUX=LNGLKNHZCXKENO-LUTQBAROSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343723 SCANS=696 51.256378 1954.17981 57.034382 3545.519287 58.33754 2059.613525 60.275631 2115.773193 69.034264 36993.941406 81.034073 7071.090332 83.049667 18254.464844 85.028961 26256.830078 87.044373 8105.169434 92.552673 11490.961914 94.155838 2303.207275 96.537697 2511.024414 97.028893 3158.713623 99.044357 6784.945312 103.039337 25938.792969 110.060249 5929.039551 111.04438 27937.214844 122.060204 4995.869141 125.075287 2679.717041 127.039047 9689.37207 129.054703 35038.152344 134.059814 16031.000977 136.039215 250073.0625 136.075562 2847.654785 138.04422 2514.618164 138.054779 46637.882812 138.064743 3820.2771 146.059967 5049.79541 147.064606 3217.755859 148.027145 5508.990234 148.039124 150233.328125 150.054871 11263.392578 153.118042 36993.878906 154.049713 217009.625 156.094849 2747.653564 162.054672 36411.550781 164.070267 3283.147461 165.075989 3569.820312 166.049713 246735.453125 174.055115 15849.353516 176.034119 19953.095703 176.070618 2721.387207 178.0495 6701.605469 180.065353 7214.20459 182.052811 5919.825195 186.055344 5409.151367 188.070602 7904.738281 190.049042 3845.115479 192.065048 11141.592773 196.060364 5561.095215 196.117416 3375.930664 197.121368 5515.709961 200.07045 22261.890625 202.049683 3263.951172 204.065231 2800.574951 216.065201 48136.714844 218.080383 6041.797852 228.064484 19896.837891 236.091476 3486.248779 246.075745 20030.759766 256.11853 6407.887695 264.057129 3168.393799 264.064636 2507.478271 264.086151 139051.953125 264.115234 3836.331055 274.128052 3488.848389 282.068146 4012.893799 282.096924 48071.164062 283.164062 3277.723145 294.639771 2901.155273 300.107269 88218.554688 300.190094 22151.005859 318.11795 737774.0 318.172333 6158.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016343724 PEPMASS=340.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO8/c15-5-9(18)12(20)11(19)8(17)4-14-10-6(13(21)22)2-1-3-7(10)16/h1-3,8-9,11-12,14-20H,4-5H2,(H,21,22)/t8-,9+,11+,12+/m0/s1 INCHIAUX=LNGLKNHZCXKENO-LUTQBAROSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343724 SCANS=697 59.651039 1946.012573 66.195168 2484.477783 71.982567 3830.953857 82.855499 2258.858643 85.023659 4215.546875 92.548431 2832.771484 92.553543 6079.109375 142.863693 2671.498047 143.032028 3662.130127 171.062515 2528.788818 185.010529 2375.076904 187.057327 24727.400391 204.059174 5309.385742 211.135696 6052.054688 220.124695 2481.360596 226.040833 13358.047852 296.111023 3623.217529 322.09021 23198.548828 339.990173 5115.579102 340.014893 14433.180664 340.031525 11713.457031 340.099823 2047832.625 340.164673 7173.005371 340.186432 18408.138672 340.256195 4445.520996 343.313599 2741.263428 END IONS BEGIN IONS TITLE=CCMSLIB00016343725 PEPMASS=336.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H17N3O9/c15-2-4(17)8(19)7(18)3(16)1-12-5-6(10(21)22)13-11(23)14-9(5)20/h3-4,7-8,12,15-19H,1-2H2,(H,21,22)(H2,13,14,20,23)/t3-,4+,7+,8+/m0/s1 INCHIAUX=IVIWDVKAEKAIGZ-HKCMQXRFSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343725 SCANS=698 53.866459 1810.148926 53.988609 2228.049316 61.029171 2488.461182 69.030884 2235.848389 69.034187 31695.216797 69.045418 2746.800293 73.028976 1887.243652 81.034126 17413.251953 83.049713 21132.0625 85.029053 14253.158203 87.044403 11285.5 90.976936 5329.489746 92.550926 4514.040039 97.039833 2430.28418 99.044067 8417.608398 103.038918 9483.021484 111.044342 24151.650391 117.054298 4640.439453 121.075752 4680.321777 128.045547 14056.730469 129.054535 51559.65625 140.045242 43680.554688 147.064575 5283.414062 151.095749 2698.964111 152.044312 5349.063477 154.023666 4589.807129 154.060272 9505.003906 158.963608 7604.293945 165.075241 6548.860352 166.024689 24275.722656 166.060303 3285.087891 170.055435 4462.530273 172.035034 114809.710938 178.060501 5578.722656 180.645432 2495.882324 184.035065 162524.125 184.049316 1793.85376 184.059265 3205.727295 192.075714 2702.082031 198.050095 4375.47168 214.0457 20452.949219 220.070755 6851.211914 222.050079 6651.178223 230.885452 2874.639893 236.06488 2658.372803 264.060638 9240.869141 274.102844 20158.3125 282.070221 7736.490234 292.111572 4732.824219 300.079407 4710.394043 318.091492 55014.875 336.10202 76015.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016343726 PEPMASS=239.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_glucose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18N2O6/c1-4(12)10-9-2-5(13)7(15)8(16)6(14)3-11/h5-9,11,13-16H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1 INCHIAUX=IPWBHDRAPLNELD-LXGUWJNJSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343726 SCANS=699 53.164391 1675.744995 55.055012 3115.688477 57.034351 3178.037842 57.04549 3092.350098 57.83197 1881.771973 59.780231 2056.822998 60.045231 19535.537109 61.029209 3795.41748 66.595444 1943.304443 68.050133 2288.47168 68.153671 2237.69458 69.030777 4140.87793 69.034241 53439.179688 69.04528 4829.658203 71.04982 4279.507812 71.060898 2180.186523 72.044861 6130.24707 75.05172 4591.658203 75.055977 92529.492188 80.049911 7666.454102 81.034088 12925.991211 83.049744 25727.195312 83.060707 5159.211426 84.044884 6381.036621 85.029007 15014.850586 87.044708 19512.662109 87.055847 205910.21875 87.060226 2458.020264 87.061546 2605.879639 92.55191 8274.055664 96.04483 31254.875 97.02887 9663.384766 98.060387 10620.071289 99.044411 13049.539062 99.055656 6167.155762 100.039513 3392.807373 101.071136 9743.692383 103.039261 8495.307617 104.071228 2368.493408 107.049583 2329.338867 107.060623 8954.935547 108.044724 37458.828125 109.052567 2565.517822 111.044373 44621.242188 113.060318 2955.644531 113.070877 11302.265625 114.055077 11088.518555 115.733994 2830.815674 116.071182 3114.783203 117.054718 17354.779297 117.065964 23703.431641 123.08033 3779.664551 125.070961 51999.777344 126.054947 26952.53125 129.044785 4009.757812 129.054642 124091.546875 129.064865 4055.387695 134.095978 2239.605713 139.086105 2413.962158 143.081573 20847.794922 144.065353 37034.0625 146.124695 2316.006348 149.070328 3696.015869 155.081268 17701.435547 159.076294 9107.723633 161.091827 25498.177734 167.080978 16269.8125 173.091934 8084.402344 179.090332 6477.562988 179.102417 304775.1875 185.092026 31689.210938 197.113113 113269.0625 197.127136 3379.571533 203.102509 48204.546875 208.097687 3797.994385 221.112885 338284.03125 222.129761 11791.744141 238.126373 2336.02417 239.073593 5929.895508 239.123398 848971.3125 239.162369 8127.689453 239.175034 4095.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016343727 PEPMASS=239.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_glucose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18N2O6/c1-4(12)10-9-2-5(13)7(15)8(16)6(14)3-11/h5-9,11,13-16H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1 INCHIAUX=IPWBHDRAPLNELD-LXGUWJNJSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:2471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343727 SCANS=700 53.79504 2441.608643 54.809601 2358.642334 55.055038 2674.21167 57.034161 3087.600098 57.045441 2655.189697 57.558521 1855.511353 60.045219 17808.505859 61.029148 5757.473145 68.050011 3153.386719 69.03083 3537.894531 69.034218 45968.265625 69.04538 5322.222656 70.065758 3529.757812 71.049713 5098.780762 72.045082 4087.489746 73.349648 2271.361572 74.320084 2247.866943 75.055992 96502.976562 78.998466 3086.561523 80.049957 7180.813965 81.034187 15600.067383 83.049728 26341.701172 83.060829 9049.40625 84.044609 6613.675781 85.029282 16198.695312 87.044899 17544.703125 87.055832 226846.90625 89.463341 2442.273438 92.547707 4629.762207 92.554039 7512.885742 96.044937 28903.59375 97.028778 8274.446289 98.060364 8879.257812 99.04435 13156.126953 99.05545 3911.445801 100.039757 5479.257324 101.070999 10696.629883 103.03894 7227.812988 107.048958 2576.389648 107.060471 11097.197266 108.044701 40014.90625 111.04438 46199.726562 113.059799 3049.690674 113.07132 13197.264648 114.054871 14241.567383 116.070808 2639.661133 117.054947 13877.673828 117.065933 19067.777344 121.307213 2780.273926 124.086792 2484.023438 125.061958 3227.659668 125.07103 59109.832031 126.054977 27778.806641 129.0448 4017.628906 129.054703 145998.875 129.064667 7000.14209 131.070297 3994.241455 134.096359 3441.049072 141.06636 3655.53833 142.947205 4150.105957 143.081467 21590.142578 144.065567 34415.535156 144.326187 2835.264648 147.06546 3721.853516 147.075699 3874.466797 155.08168 14643.077148 155.144562 2705.201416 159.076706 7498.623535 161.091949 30999.908203 167.081177 15502.617188 173.091934 7415.58252 179.102432 317759.75 185.091843 38217.558594 197.094681 5565.060547 197.113113 129132.210938 197.12709 2123.527832 201.996231 2461.127686 203.102432 42497.230469 208.097244 3248.657715 221.112946 402973.75 221.13031 8158.210938 222.130478 13197.74707 239.123428 991193.6875 239.157715 27227.550781 239.1745 4296.440918 239.180557 3799.556885 END IONS BEGIN IONS TITLE=CCMSLIB00016343728 PEPMASS=239.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_glucose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18N2O6/c1-4(12)10-9-2-5(13)7(15)8(16)6(14)3-11/h5-9,11,13-16H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1 INCHIAUX=IPWBHDRAPLNELD-LXGUWJNJSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343728 SCANS=701 51.109249 1661.259521 57.034229 3143.009766 60.045029 6207.334961 61.02927 2083.43042 63.459919 1747.868164 68.049973 2269.000244 69.034271 21697.0625 69.045357 2490.607666 74.292183 1838.288452 75.051781 2228.722168 75.055969 47409.703125 80.049988 5073.801758 81.033867 5660.106445 83.049583 8014.232422 83.060699 3028.71167 84.044983 2434.914551 84.520973 1814.896729 85.028954 9602.353516 87.044327 8704.470703 87.050392 3402.830078 87.05584 105180.96875 92.551987 10905.263672 96.044991 12837.253906 97.028702 4275.439453 98.060349 6210.742188 99.044357 7815.195801 99.457741 2177.936279 101.07122 4970.981934 103.0392 4801.39209 107.060387 3691.475586 108.044632 15704.268555 111.044167 22389.837891 113.059921 3026.885986 113.071037 6922.050293 113.332863 2118.491211 114.055054 7043.604492 116.070099 2748.751465 117.054466 3445.925049 117.066193 11513.771484 125.071022 26803.253906 126.054947 11690.419922 129.054642 69592.65625 129.064758 3901.497314 131.069977 1849.516602 134.097198 2136.003418 143.081451 12666.132812 144.065628 19126.484375 155.08107 8105.289062 159.076004 5440.603516 161.092087 13739.483398 167.081345 6914.484863 173.092072 3833.829102 179.102448 145439.765625 184.811951 2405.604248 185.092194 14240.37207 194.079407 2159.967773 197.094803 3316.162109 197.113068 62319.871094 203.102798 21780.515625 221.112885 177243.375 221.144562 2919.786133 239.123108 420608.28125 239.188507 2975.148926 END IONS BEGIN IONS TITLE=CCMSLIB00016343729 PEPMASS=239.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_glucose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18N2O6/c1-4(12)10-9-2-5(13)7(15)8(16)6(14)3-11/h5-9,11,13-16H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1 INCHIAUX=IPWBHDRAPLNELD-LXGUWJNJSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343729 SCANS=702 55.054779 2159.096191 56.705029 1586.631226 57.034168 3850.501953 60.045292 16925.988281 61.028809 6957.143555 66.262444 2460.699707 68.049957 2430.449951 69.034241 36935.71875 69.045128 4883.244629 70.065697 3854.813232 71.049599 5615.343262 71.060593 2596.862793 72.044853 2770.30542 73.028831 2451.360352 74.338493 2076.895752 75.055977 75530.203125 76.003563 1976.740845 79.894386 1882.60498 80.050148 10977.673828 81.033974 12386.972656 83.04982 23315.40625 83.060661 4222.975098 84.044746 5362.048828 85.028954 13284.756836 85.032913 2445.11792 87.04467 17704.298828 87.055817 197241.359375 87.060753 3565.057129 87.553726 2288.867676 89.430344 1972.986206 90.976799 3635.678955 92.550232 9020.220703 95.049294 2658.242188 95.060204 2396.590576 96.044907 23621.328125 97.028397 6177.148438 97.076576 2819.939209 98.060028 9594.275391 99.044502 11686.421875 99.05571 2693.447021 100.039268 3401.560059 101.071297 12475.870117 103.038834 6662.588867 107.060753 10708.112305 108.044678 30874.572266 111.044327 39906.046875 113.070763 8257.514648 114.055138 11822.146484 116.070259 2820.783936 117.054718 13413.386719 117.06604 18262.175781 117.835342 2032.325073 123.080063 2334.099365 124.086807 2599.633545 125.061737 2991.965576 125.070992 53133.089844 125.106323 2494.171875 126.055138 22068.408203 129.044785 4629.710449 129.054611 129106.976562 129.064575 6148.618164 131.070541 3932.430176 134.095886 3126.277588 139.085678 3573.517822 143.08136 17330.044922 144.065475 31265.373047 147.064911 3755.721924 149.070297 3892.390381 155.08136 15207.731445 159.076096 7030.248047 161.091873 26843.767578 162.044189 7690.121094 166.068848 4328.915527 167.081665 10473.956055 170.346436 2399.875 173.09198 7136.275879 179.102402 259325.09375 182.101913 8560.506836 185.09198 30431.765625 197.094833 4723.768555 197.113022 109691.578125 198.013504 2306.765625 203.10228 42303.777344 204.12265 12191.583984 214.326202 2207.881348 215.521133 2237.697754 221.112885 307741.40625 222.132751 40375.917969 228.752808 2426.763916 239.123398 705062.625 239.16008 152037.890625 239.184021 26692.542969 239.22226 6245.954102 253.862 2306.715088 END IONS BEGIN IONS TITLE=CCMSLIB00016343730 PEPMASS=261.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18N2O6/c1-4(12)10-9-2-5(13)7(15)8(16)6(14)3-11/h5-9,11,13-16H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8+/m0/s1 INCHIAUX=IPWBHDRAPLNELD-LXGUWJNJSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343730 SCANS=703 57.70998 27460.482422 65.275002 100419.234375 70.333511 28910.519531 75.49189 29193.916016 84.448647 27629.980469 92.553673 130175.335938 113.326523 26517.808594 128.045517 228863.109375 129.049072 144868.5 143.03215 40559.355469 172.668808 32339.119141 173.12114 32014.210938 204.084259 114204.335938 243.094452 113017.09375 251.63884 32605.835938 261.046906 289833.125 261.105347 45110480.0 261.162964 244328.5 261.226471 38686.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016343731 PEPMASS=300.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C11H17N5O5/c17-2-6(19)9(21)8(20)5(18)1-12-10-7-11(14-3-13-7)16-4-15-10/h3-6,8-9,17-21H,1-2H2,(H2,12,13,14,15,16)/t5-,6+,8+,9+/m0/s1 INCHIAUX=WCIQFYVTADNMRJ-HIORRCEOSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343731 SCANS=704 52.209 2803.802979 53.782612 2294.813232 55.018581 2937.904541 57.034241 7960.964355 60.045292 14393.978516 69.034073 3470.090332 73.029114 8932.582031 75.03109 5281.201172 81.939743 2499.056641 85.028893 13348.209961 92.549202 8511.075195 95.065659 4153.736816 96.055908 3437.650146 97.028633 5045.197266 103.039322 5363.536133 106.040176 9277.852539 108.055656 3362.846191 109.051132 63286.371094 112.091888 5395.084961 115.038834 15402.701172 121.051552 3255.622314 122.060112 14497.445312 122.071083 4257.498535 123.066566 50267.679688 123.075233 5256.196777 124.037048 6575.550781 124.087128 3316.14917 125.090698 4343.19873 132.065765 2849.804199 133.05043 95356.75 134.033783 4468.662598 136.075226 4508.73291 137.05925 4173.628906 138.088837 4168.150879 138.10347 2488.799072 139.102325 20447.056641 148.079102 3891.076172 150.077271 11991.047852 151.061295 1417009.0 151.081223 12521.555664 151.086014 5125.303223 153.118118 117263.328125 156.013855 3911.105713 160.078995 5571.569824 162.093948 6736.525391 168.032364 3238.091309 168.057831 24361.693359 168.064835 15671.949219 168.087784 3642700.0 168.117432 22968.898438 170.056534 4342.888672 172.076477 2956.556641 175.061279 5523.505371 182.061005 10569.262695 184.076004 4856.458496 193.071762 27925.753906 193.093445 16937.431641 196.075729 4375.010254 223.084167 3176.086182 227.562042 2933.211914 241.097321 22847.324219 246.096664 4379.400391 247.081711 4904.610352 259.125122 4732.777344 261.105621 17577.574219 264.10553 5590.996094 265.092041 2899.334473 269.14502 2899.528564 271.105621 5064.112793 282.113312 11828.286133 283.103363 77749.382812 300.092804 9990.506836 300.129578 2182703.75 300.188049 51012.925781 300.225006 8570.856445 END IONS BEGIN IONS TITLE=CCMSLIB00016343732 PEPMASS=274.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C12H19NO6/c14-6-10(17)12(19)11(18)9(16)5-13-7-1-3-8(15)4-2-7/h1-4,9-19H,5-6H2/t9-,10+,11+,12+/m0/s1 INCHIAUX=XABPCXZTECLYGR-IRCOFANPSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343732 SCANS=705 55.055099 305348.0 57.03442 560021.75 61.029411 896207.5625 65.34642 233850.984375 66.183037 218742.390625 68.531036 524305.625 69.034264 5498960.0 71.049751 373472.75 73.029114 732748.9375 73.214508 241965.078125 75.044731 312791.03125 81.034187 932780.1875 83.049721 3062954.75 85.028999 3368923.75 87.044678 1510009.375 92.050377 424631.71875 92.549072 370026.78125 95.049553 868621.875 96.122597 288260.40625 99.044449 1301297.875 101.059853 339659.40625 103.039291 4892538.0 106.065521 1044298.5 108.04467 722221.75 109.052223 1630615.375 110.060333 37244716.0 111.04435 5554625.5 120.044594 1095521.375 122.060127 64197644.0 129.054626 5865986.5 131.049515 368511.15625 134.059937 4128837.25 136.075607 17841754.0 136.704147 271486.4375 146.060013 2569658.5 147.065201 898640.0625 148.075577 3990926.0 152.070496 9538471.0 160.07547 4241766.0 164.070557 1060038.375 165.075974 429896.78125 172.075745 357340.5625 174.091522 1527066.5 176.070786 755905.6875 178.08606 1225225.75 183.197723 251696.4375 184.07486 331350.1875 190.086243 785777.5625 194.080734 1270569.0 202.085968 3166048.0 208.096619 558577.375 220.096207 2618517.5 238.107101 4954919.0 243.511505 284379.3125 256.117554 65686916.0 274.065765 1461027.5 274.078491 827915.5625 274.128052 205084800.0 274.177399 1344800.875 274.18985 1647192.625 274.224579 384291.625 284.154724 256427.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016343733 PEPMASS=514.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H31N3O9S/c1-22(2)17(21(33)34)25-19(32)14(20(25)35-22)24-18(31)13(10-6-4-3-5-7-10)23-8-11(27)15(29)16(30)12(28)9-26/h3-7,11-17,20,23,26-30H,8-9H2,1-2H3,(H,24,31)(H,33,34)/t11-,12+,13+,14+,15+,16+,17-,20+/m0/s1 INCHIAUX=PNHPJUGOAXJRRJ-KXJZVGHRSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343733 SCANS=706 57.12833 14942.628906 57.13147 153317.640625 60.04504 16094.37793 60.255409 3527.725098 61.029228 8128.974121 67.532288 6147.094727 68.04998 12599.891602 69.034286 62677.738281 70.065643 14561.229492 72.944901 3567.808838 74.842537 3603.636475 78.16304 3452.434814 81.033928 16361.856445 82.065552 4696.737305 83.049927 19742.605469 84.045067 4080.737793 85.02906 22625.691406 87.044434 12203.620117 88.39801 3416.883789 91.054733 63604.71875 92.550453 13168.569336 92.555557 3743.312744 92.996788 3256.635742 96.044662 5913.881348 98.060318 7716.797363 99.044701 18778.595703 99.049797 4074.678223 103.039352 27633.933594 106.065422 206818.0625 106.072762 7346.382324 107.970573 4477.751465 110.060448 40758.6875 111.044403 57234.148438 112.050873 25937.845703 113.054237 7874.40625 114.00106 68726.335938 114.037193 14708.344727 114.055077 4206.18457 116.070633 7431.962402 117.054672 48368.417969 118.065308 106792.828125 120.080902 135012.09375 121.010857 12271.022461 122.060257 4804.272461 128.052917 6365.36377 128.070587 49207.96875 128.543274 6623.724121 129.054657 79091.929688 129.069687 4541.493164 132.080841 19891.837891 137.070557 11041.545898 139.086288 4661.263184 144.065262 5006.019043 145.074127 5711.709473 146.060135 32447.117188 146.080902 51813.894531 147.025467 4435.294922 147.064865 10444.169922 148.075653 32843.058594 152.05658 126016.375 153.061188 52467.296875 154.061066 17020.148438 155.063583 4545.155273 160.042511 131775.125 162.036255 6835.479492 162.090363 7612.808594 164.052841 86574.007812 164.091599 356949.5 165.065002 35344.757812 165.075104 5034.280273 174.041992 5243.098633 174.054794 204796.046875 174.08963 6414.281738 178.032379 6244.683105 178.085953 15856.135742 182.102173 874374.9375 186.091217 6880.867676 187.053009 5562.970215 190.032013 9021.814453 192.047546 199244.796875 192.102386 14787.768555 193.060623 20179.841797 198.09137 9358.643555 206.049118 7159.855469 211.071259 34536.9375 216.102188 21454.097656 218.026535 13177.856445 234.112305 34268.328125 252.12262 342133.4375 252.149902 8418.282227 259.090302 15226.625977 261.10556 4218.951172 270.055939 7263.972656 270.072937 23634.273438 270.133209 3106233.5 270.194122 19496.96875 277.101349 5423.619629 280.117371 4534.933105 287.084595 6602.826172 289.100159 6163.783203 298.12793 5107.705078 305.095367 15011.789062 309.14563 6010.890137 315.155243 6676.308594 333.092163 8610.176758 350.118683 11351.524414 496.175079 47384.320312 514.025513 19874.646484 514.184875 2761187.75 514.307556 13549.282227 514.344482 17024.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016343734 PEPMASS=536.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H31N3O9S/c1-22(2)17(21(33)34)25-19(32)14(20(25)35-22)24-18(31)13(10-6-4-3-5-7-10)23-8-11(27)15(29)16(30)12(28)9-26/h3-7,11-17,20,23,26-30H,8-9H2,1-2H3,(H,24,31)(H,33,34)/t11-,12+,13+,14+,15+,16+,17-,20+/m0/s1 INCHIAUX=PNHPJUGOAXJRRJ-KXJZVGHRSA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343734 SCANS=707 51.57542 3815.691406 52.688049 14769.399414 55.93708 3425.55835 59.570599 10538.133789 59.57391 96548.476562 67.56514 3934.198242 71.373177 3082.836914 73.027344 3536.595703 92.548027 9501.595703 92.554497 16846.419922 99.04435 4919.01709 117.054787 19694.230469 118.057861 4510.99707 125.658379 3686.953857 143.031082 6058.302246 152.031219 7621.057617 152.056534 1465779.875 152.082245 11005.268555 153.061203 367973.625 171.173706 4198.587891 173.042023 121780.835938 174.038513 31044.914062 175.041245 12901.660156 176.043045 4948.049805 182.024399 67824.617188 187.057266 8597.788086 196.036575 47583.855469 204.007477 27797.384766 204.084015 962511.75 214.048157 6427.733398 214.194809 3612.80835 260.824951 3895.083984 267.040833 5561.715332 267.077881 5619.409668 268.10379 26004.617188 269.031464 8968.166016 269.106506 23993.771484 269.140015 3577.875488 270.13324 92387.273438 274.104248 5821.386719 275.121582 4280.909668 277.093658 8969.802734 290.084808 15011.049805 291.087677 13086.583984 292.11499 1102954.125 293.093109 8876.303711 302.327881 4028.393555 310.125549 9390.824219 333.143768 4100.114258 337.135986 41168.4375 348.075195 7135.41748 355.072601 6895.445801 359.120178 4257.179199 360.153931 5413.706543 377.131226 191372.578125 377.180542 5579.641602 385.832977 3851.754883 410.07431 38917.664062 411.083679 4923.082031 414.199921 6758.12793 430.197418 5922.747559 432.208618 8762.856445 464.12384 5933.730957 464.18277 58493.285156 468.165222 26873.449219 474.194122 281325.0 536.166565 1731550.5 536.333984 12967.108398 END IONS BEGIN IONS TITLE=CCMSLIB00016343735 PEPMASS=288.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_glucose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C13H21NO6/c1-20-9-4-2-8(3-5-9)14-6-10(16)12(18)13(19)11(17)7-15/h2-5,10-19H,6-7H2,1H3/t10-,11+,12+,13+/m0/s1 INCHIAUX=UERLAUIHDBLMKS-UMSGYPCISA-N PUBMED=glucose_Amine_batch4_P4_D9.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343735 SCANS=708 54.041988 24171.25 55.018822 27484.476562 57.03434 70505.148438 61.029369 51694.078125 61.339458 25466.363281 64.117538 25338.910156 69.034241 442254.96875 71.049919 45073.738281 72.034851 66961.21875 73.029129 81282.882812 75.044724 29496.175781 81.034233 57888.695312 83.049713 267977.28125 85.028923 394555.34375 87.044441 157823.875 99.044281 156695.625 102.031013 32018.775391 103.039268 549418.1875 103.045631 55414.390625 105.327187 40355.460938 106.065201 70026.070312 108.045013 35459.191406 109.0522 214126.4375 111.044273 502487.4375 117.054649 51817.363281 120.044212 35956.894531 122.060097 200009.265625 123.067802 788192.4375 124.05687 45455.707031 124.075768 6765781.0 129.054749 760213.9375 134.06012 91609.890625 136.075577 6166340.0 138.077255 56627.226562 147.065338 131523.484375 148.075424 403280.59375 150.091263 2618896.75 160.075226 170957.6875 162.091461 264609.21875 165.075806 54246.320312 166.086243 307239.28125 174.091187 101853.46875 178.086792 32826.882812 188.107513 36280.441406 192.10144 136701.0625 216.101395 116012.796875 222.112 177515.5625 234.112503 73508.859375 239.15744 29601.894531 252.122635 608744.4375 270.133209 7644299.0 288.060059 59449.320312 288.075653 189741.515625 288.143616 27795594.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343736 PEPMASS=178.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)C(=O)O)C(O)O INCHI=InChI=1S/C7H15NO4/c1-4(5(9)10)8-7(2,3)6(11)12/h4-5,8-10H,1-3H3,(H,11,12) INCHIAUX=RCWKGJJMNNBVEJ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343736 SCANS=709 61.008919 2177.375488 61.011509 30595.144531 70.065849 2813.410889 74.060753 18492.257812 75.026947 2048.227783 86.060333 5422.510742 86.429787 1862.465088 87.044601 80143.007812 87.049042 1132.603516 87.050072 1944.653198 90.037567 7299.395508 92.065468 1795.765503 92.071136 36494.578125 92.551041 2189.261963 96.0811 3893.857422 98.060448 72133.234375 100.056892 4309.00293 105.000603 1786.282227 110.592972 1865.935059 112.075813 3200.332764 113.719772 1812.599976 114.017128 1930.166382 114.037392 5132.9375 115.995003 1845.185913 116.070732 74303.984375 116.079018 2835.642334 118.067108 81273.539062 118.075539 3242.490479 120.065933 1795.610596 124.075844 23049.136719 130.222946 1723.355835 132.027451 4651.696289 132.08371 6707.226562 132.101532 3131.390381 133.031723 3092.99707 139.794998 1761.699707 142.086166 130710.789062 145.831024 1627.999878 147.046799 3435.035889 160.022018 3984.322754 160.042099 6514.946777 160.096619 121348.203125 160.110245 4615.90625 178.070557 21439.074219 178.090103 8693.8125 178.093048 7182.333008 178.107132 369045.09375 199.133255 1781.964233 END IONS BEGIN IONS TITLE=CCMSLIB00016343737 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1(C(=O)O)CCCC1)C(O)O INCHI=InChI=1S/C9H17NO4/c1-6(7(11)12)10-9(8(13)14)4-2-3-5-9/h6-7,10-12H,2-5H2,1H3,(H,13,14) INCHIAUX=WPCKRVJMZGKPJY-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343737 SCANS=710 64.298264 4823.429199 65.349892 4621.136719 65.646797 5169.356934 67.054321 7868.55127 74.0597 26952.560547 84.081261 36588.6875 92.070251 12813.87793 92.548576 7838.009277 92.554024 12150.396484 96.017731 8718.891602 96.081207 53942.488281 97.015739 4548.813477 100.172272 5263.814453 110.096611 6004.155762 112.07518 11757.964844 113.106934 11444.116211 114.091782 69963.171875 124.075256 17716.744141 130.085907 6340.76709 138.090958 10646.733398 140.067596 17798.333984 140.10701 39789.050781 142.086105 117125.046875 150.091339 13457.306641 158.091003 11248.082031 158.117416 2429687.25 158.144226 16055.603516 163.014694 5471.952148 168.101776 106895.398438 168.11821 6068.200195 168.122009 5840.894531 186.095016 6748.508301 186.097672 4731.132324 186.11235 329165.09375 204.049316 6820.211914 204.067276 209465.625 204.104218 1491990.5 204.123932 975350.5625 208.125061 5848.208496 END IONS BEGIN IONS TITLE=CCMSLIB00016343738 PEPMASS=196.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)C(O)O INCHI=InChI=1S/C6H13NO4S/c1-3(5(8)9)7-4(2-12)6(10)11/h3-5,7-9,12H,2H2,1H3,(H,10,11) INCHIAUX=MWVAOWUCALTVIM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343738 SCANS=711 51.503689 31478.289062 52.89127 28367.380859 58.995861 106643.804688 59.441879 36483.078125 65.213966 32604.408203 74.006363 44903.25 74.060707 1501733.875 75.673981 34861.65625 76.022263 47070.574219 77.316818 38606.660156 86.990372 320365.375 88.022034 2150041.25 92.071068 1551309.875 92.552254 119212.0625 104.071022 103938.5625 105.000717 455740.75 114.037422 213082.5 116.016792 40014.171875 116.116272 34790.222656 122.026703 68125.804688 131.016342 67658.703125 132.047562 284245.8125 134.026871 1932765.375 144.065414 79774.929688 150.058151 7061442.0 160.042648 250648.46875 162.075455 109800.15625 178.052917 2338878.0 178.065491 32192.554688 187.466507 40284.894531 196.063538 4428768.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343739 PEPMASS=218.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)C(O)O INCHI=InChI=1S/C6H13NO4S/c1-3(5(8)9)7-4(2-12)6(10)11/h3-5,7-9,12H,2H2,1H3,(H,10,11) INCHIAUX=MWVAOWUCALTVIM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343739 SCANS=712 55.94672 14191.141602 57.461411 14659.416992 62.00848 16751.291016 64.986862 14810.493164 80.209152 15268.838867 86.073318 20582.515625 92.554108 73193.671875 96.931824 16861.533203 99.769119 18027.152344 114.052673 294424.90625 126.982361 72811.78125 130.812057 22088.650391 182.473389 19836.234375 200.035294 132788.890625 218.045425 3564423.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343740 PEPMASS=315.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H18N2O6S2/c1-4(7(12)13)11-6(9(16)17)3-19-18-2-5(10)8(14)15/h4-7,11-13H,2-3,10H2,1H3,(H,14,15)(H,16,17)/t4?,5-,6?/m0/s1 INCHIAUX=CTGCWZYPWRJICG-XRVVJQKQSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343740 SCANS=713 50.236919 1980.98584 56.840981 2772.730957 57.0345 1974.497803 67.814873 2224.676514 74.006508 10102.538086 74.024269 14262.598633 74.060516 9436.868164 74.590622 2343.712646 86.00634 2745.112061 88.039688 6214.362793 92.016922 5635.153809 92.071121 39930.707031 92.549271 4587.632324 92.555153 5264.842285 96.073502 2359.670898 100.022057 6034.855957 102.037521 2426.070557 102.049026 2549.34375 102.055168 11791.625 104.016693 7368.378906 112.021622 4383.641113 114.055054 7841.38916 115.06282 3256.87207 116.070618 6819.844727 120.011543 58602.988281 122.027512 7155.418457 123.808441 2264.871094 130.032104 4042.347412 130.049393 3980.994629 132.011337 146711.609375 132.019897 2880.187744 136.971786 3692.704102 144.065399 5659.508301 148.030518 5022.707031 148.042542 133228.609375 148.059967 36687.390625 151.983307 82737.835938 153.998657 10603.371094 162.075928 54807.316406 166.053436 3073.829102 173.830261 2588.810303 176.037384 59566.613281 178.052597 6840.229492 182.03035 2863.796387 194.048019 1163461.25 194.095474 3633.967041 196.063919 12361.463867 210.026016 3712.670898 211.238297 2272.608643 224.003662 4838.000488 228.035431 25371.730469 247.111923 7031.388184 269.061401 11058.998047 297.056671 19456.642578 315.067352 286071.03125 315.096863 10142.116211 315.145538 2978.574951 315.199371 3597.055176 330.931946 2640.344727 END IONS BEGIN IONS TITLE=CCMSLIB00016343741 PEPMASS=337.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H18N2O6S2/c1-4(7(12)13)11-6(9(16)17)3-19-18-2-5(10)8(14)15/h4-7,11-13H,2-3,10H2,1H3,(H,14,15)(H,16,17)/t4?,5-,6?/m0/s1 INCHIAUX=CTGCWZYPWRJICG-XRVVJQKQSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343741 SCANS=714 58.549961 1766.713501 59.574841 2024.588379 62.444901 1794.620728 84.081299 10387.647461 88.811363 2151.097412 92.553619 6132.749023 97.345581 2026.418457 114.052597 6801.404297 116.898666 2299.981934 128.106842 14064.335938 140.067963 8887.265625 141.993286 30923.208984 144.008881 6169.021973 146.117447 53010.46875 170.041519 3832.0625 173.550827 2526.998535 175.98085 18425.986328 184.058029 14652.938477 196.063583 5942.845215 199.981415 2417.990723 204.012619 3851.174316 211.030685 2679.031006 216.029938 58447.90625 217.991714 5263.490234 218.045609 18261.720703 219.707855 2321.111572 228.140091 3309.746094 241.268982 2701.398193 245.071182 2391.574951 245.166153 4264.505371 246.15033 56132.011719 250.017365 18244.138672 253.188324 2202.954346 260.168427 2652.361084 280.118958 2227.053223 292.027588 11707.610352 319.039032 9299.634766 337.049103 300007.875 337.176483 3974.825195 337.212219 25962.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016343742 PEPMASS=315.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H18N2O6S2/c1-4(7(12)13)11-6(9(16)17)3-19-18-2-5(10)8(14)15/h4-7,11-13H,2-3,10H2,1H3,(H,14,15)(H,16,17)/t4?,5?,6-/m0/s1 INCHIAUX=CTGCWZYPWRJICG-WRVKLSGPSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343742 SCANS=715 50.236919 1980.98584 56.840981 2772.730957 57.0345 1974.497803 67.814873 2224.676514 74.006508 10102.538086 74.024269 14262.598633 74.060516 9436.868164 74.590622 2343.712646 86.00634 2745.112061 88.039688 6214.362793 92.016922 5635.153809 92.071121 39930.707031 92.549271 4587.632324 92.555153 5264.842285 96.073502 2359.670898 100.022057 6034.855957 102.037521 2426.070557 102.049026 2549.34375 102.055168 11791.625 104.016693 7368.378906 112.021622 4383.641113 114.055054 7841.38916 115.06282 3256.87207 116.070618 6819.844727 120.011543 58602.988281 122.027512 7155.418457 123.808441 2264.871094 130.032104 4042.347412 130.049393 3980.994629 132.011337 146711.609375 132.019897 2880.187744 136.971786 3692.704102 144.065399 5659.508301 148.030518 5022.707031 148.042542 133228.609375 148.059967 36687.390625 151.983307 82737.835938 153.998657 10603.371094 162.075928 54807.316406 166.053436 3073.829102 173.830261 2588.810303 176.037384 59566.613281 178.052597 6840.229492 182.03035 2863.796387 194.048019 1163461.25 194.095474 3633.967041 196.063919 12361.463867 210.026016 3712.670898 211.238297 2272.608643 224.003662 4838.000488 228.035431 25371.730469 247.111923 7031.388184 269.061401 11058.998047 297.056671 19456.642578 315.067352 286071.03125 315.096863 10142.116211 315.145538 2978.574951 315.199371 3597.055176 330.931946 2640.344727 END IONS BEGIN IONS TITLE=CCMSLIB00016343743 PEPMASS=337.049 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H18N2O6S2/c1-4(7(12)13)11-6(9(16)17)3-19-18-2-5(10)8(14)15/h4-7,11-13H,2-3,10H2,1H3,(H,14,15)(H,16,17)/t4?,5?,6-/m0/s1 INCHIAUX=CTGCWZYPWRJICG-WRVKLSGPSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343743 SCANS=716 58.549961 1766.713501 59.574841 2024.588379 62.444901 1794.620728 84.081299 10387.647461 88.811363 2151.097412 92.553619 6132.749023 97.345581 2026.418457 114.052597 6801.404297 116.898666 2299.981934 128.106842 14064.335938 140.067963 8887.265625 141.993286 30923.208984 144.008881 6169.021973 146.117447 53010.46875 170.041519 3832.0625 173.550827 2526.998535 175.98085 18425.986328 184.058029 14652.938477 196.063583 5942.845215 199.981415 2417.990723 204.012619 3851.174316 211.030685 2679.031006 216.029938 58447.90625 217.991714 5263.490234 218.045609 18261.720703 219.707855 2321.111572 228.140091 3309.746094 241.268982 2701.398193 245.071182 2391.574951 245.166153 4264.505371 246.15033 56132.011719 250.017365 18244.138672 253.188324 2202.954346 260.168427 2652.361084 280.118958 2227.053223 292.027588 11707.610352 319.039032 9299.634766 337.049103 300007.875 337.176483 3974.825195 337.212219 25962.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016343744 PEPMASS=149.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)C(O)O INCHI=InChI=1S/C6H16N2O2/c1-5(6(9)10)8-4-2-3-7/h5-6,8-10H,2-4,7H2,1H3 INCHIAUX=LVDGEXAOCLDTIU-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343744 SCANS=717 50.33812 20560.966797 53.497978 19786.443359 57.03038 23417.263672 58.066002 1335914.375 70.065849 281777.34375 74.060669 63028.644531 92.071243 153442.1875 92.550797 32508.589844 104.070976 297888.40625 111.725082 24075.380859 114.083427 38702.847656 114.091599 948717.75 117.83519 32773.992188 131.117828 405931.84375 132.101898 7048205.0 149.103394 35616.234375 149.128418 5910670.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343745 PEPMASS=171.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)C(O)O INCHI=InChI=1S/C6H16N2O2/c1-5(6(9)10)8-4-2-3-7/h5-6,8-10H,2-4,7H2,1H3 INCHIAUX=LVDGEXAOCLDTIU-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343745 SCANS=718 70.399231 2529.075195 84.076469 3403.436523 84.081367 55133.804688 88.953072 5004.092773 92.550438 26020.173828 97.07151 3819.112061 100.112251 16378.072266 110.079468 7060.178223 113.985893 3307.362305 127.10585 4911.931152 130.086304 58903.28125 153.119171 7708.882812 154.046478 3680.268555 163.798676 3205.735352 171.098816 37822.429688 171.109985 1027458.375 171.129227 44838.683594 171.145462 5154.225586 171.148407 5709.725586 171.184692 8608.850586 180.036697 3278.895508 END IONS BEGIN IONS TITLE=CCMSLIB00016343746 PEPMASS=277.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C(O)O INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15(3)11(13-2)14-6-4-5-8(12)10(18)19/h7-9,16-17H,4-6,12H2,1-3H3,(H,13,14)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=VCJNLBOAORBABQ-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343746 SCANS=719 51.459301 1651.941406 68.34317 2052.959473 75.026993 207355.296875 75.030746 3087.289062 92.549789 3839.404053 92.555008 2772.961182 95.123596 1971.929321 103.445709 1889.916748 110.088448 2284.546875 137.099106 7019.248535 137.363876 2539.510498 166.089508 366754.4375 167.092117 5826.298828 168.140808 2535.478516 233.951996 1970.873413 277.210785 2161.574707 END IONS BEGIN IONS TITLE=CCMSLIB00016343747 PEPMASS=277.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C(O)O INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15(3)11(13-2)14-6-4-5-8(12)10(18)19/h7-9,16-17H,4-6,12H2,1-3H3,(H,13,14)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=VCJNLBOAORBABQ-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343747 SCANS=720 59.202209 2001.881714 61.601021 1928.52356 70.27877 1867.796509 71.43351 2144.405518 75.026993 296609.3125 85.093773 2154.190918 92.053108 5194.456543 92.54834 3493.52832 92.553551 7924.941406 92.774673 1864.851074 104.107468 5440.351074 105.110603 4559.417969 129.948578 1996.053223 131.069382 2393.702148 137.099365 6059.02832 138.361572 2148.260742 153.4496 2607.699219 154.150696 2855.559082 164.400589 2268.159668 166.089493 498306.875 167.092148 7274.125977 195.110092 2894.203613 220.811371 2139.422119 277.071594 2188.341309 277.175232 3137.137695 277.213104 6843.20752 END IONS BEGIN IONS TITLE=CCMSLIB00016343748 PEPMASS=277.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C(O)O INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15(3)11(13-2)14-6-4-5-8(12)10(18)19/h7-9,16-17H,4-6,12H2,1-3H3,(H,13,14)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=VCJNLBOAORBABQ-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343748 SCANS=721 69.296043 216146.53125 69.535927 195780.375 70.062714 179447.703125 70.065887 1952185.375 71.060997 479151.15625 72.081383 671169.0 74.835564 169400.484375 84.081268 1310145.625 88.08744 6732228.5 92.070908 744657.75 92.549667 466124.8125 92.555031 403592.21875 96.682083 167394.328125 96.991341 175008.5 97.075867 403554.5625 99.994652 179115.203125 100.869537 167143.09375 110.096817 332612.40625 113.071274 1085557.5 116.070808 406072.53125 117.364487 197287.03125 128.070465 2102065.0 128.106949 1958988.625 140.118103 301287.46875 141.102188 1690976.125 142.133469 1248832.375 144.090179 336925.5 144.101822 10060016.0 146.117508 5551398.0 146.129028 124259.109375 153.102173 222094.125 158.128586 17968716.0 171.113113 1160629.375 172.096466 2697511.0 186.123581 991434.0625 187.107971 454156.8125 188.139053 2230843.25 189.123184 3598583.0 190.089386 343278.46875 190.107132 10450669.0 215.10202 778244.75 232.128693 5028573.0 233.196823 857660.125 259.17569 718526.25 277.186584 69501368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343749 PEPMASS=299.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C(O)O INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15(3)11(13-2)14-6-4-5-8(12)10(18)19/h7-9,16-17H,4-6,12H2,1-3H3,(H,13,14)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=VCJNLBOAORBABQ-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343749 SCANS=722 60.814709 23786.123047 67.196442 20795.15625 92.549461 58554.914062 92.555473 46610.511719 93.709137 24650.009766 114.053017 46367.054688 128.016266 24064.472656 135.052612 82236.320312 138.052597 58051.878906 139.048141 44335.703125 180.110092 43273.757812 190.095093 115174.242188 192.66687 26744.701172 193.094254 36604.84375 194.078781 326031.75 196.966415 25174.914062 207.097794 47588.761719 208.105133 45610.484375 211.104965 5978924.0 212.088943 1174087.375 219.073364 106913.726562 229.115799 108119.867188 236.100327 629535.3125 236.811081 28066.556641 237.083344 128742.203125 254.110703 856188.6875 254.341187 28342.740234 259.176208 40066.355469 281.157867 7144837.5 282.142395 184116.40625 299.168457 2992689.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343750 PEPMASS=277.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C(O)O)C(=O)O)NC INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15-8(10(18)19)5-4-6-14-11(12-2)13-3/h7-9,15-17H,4-6H2,1-3H3,(H,18,19)(H2,12,13,14)/t7?,8-/m0/s1 INCHIAUX=MOLOIJSKHYQTEH-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343750 SCANS=723 51.459301 1651.941406 68.34317 2052.959473 75.026993 207355.296875 75.030746 3087.289062 92.549789 3839.404053 92.555008 2772.961182 95.123596 1971.929321 103.445709 1889.916748 110.088448 2284.546875 137.099106 7019.248535 137.363876 2539.510498 166.089508 366754.4375 167.092117 5826.298828 168.140808 2535.478516 233.951996 1970.873413 277.210785 2161.574707 END IONS BEGIN IONS TITLE=CCMSLIB00016343751 PEPMASS=277.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C(O)O)C(=O)O)NC INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15-8(10(18)19)5-4-6-14-11(12-2)13-3/h7-9,15-17H,4-6H2,1-3H3,(H,18,19)(H2,12,13,14)/t7?,8-/m0/s1 INCHIAUX=MOLOIJSKHYQTEH-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343751 SCANS=724 59.202209 2001.881714 61.601021 1928.52356 70.27877 1867.796509 71.43351 2144.405518 75.026993 296609.3125 85.093773 2154.190918 92.053108 5194.456543 92.54834 3493.52832 92.553551 7924.941406 92.774673 1864.851074 104.107468 5440.351074 105.110603 4559.417969 129.948578 1996.053223 131.069382 2393.702148 137.099365 6059.02832 138.361572 2148.260742 153.4496 2607.699219 154.150696 2855.559082 164.400589 2268.159668 166.089493 498306.875 167.092148 7274.125977 195.110092 2894.203613 220.811371 2139.422119 277.071594 2188.341309 277.175232 3137.137695 277.213104 6843.20752 END IONS BEGIN IONS TITLE=CCMSLIB00016343752 PEPMASS=277.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C(O)O)C(=O)O)NC INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15-8(10(18)19)5-4-6-14-11(12-2)13-3/h7-9,15-17H,4-6H2,1-3H3,(H,18,19)(H2,12,13,14)/t7?,8-/m0/s1 INCHIAUX=MOLOIJSKHYQTEH-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343752 SCANS=725 69.296043 216146.53125 69.535927 195780.375 70.062714 179447.703125 70.065887 1952185.375 71.060997 479151.15625 72.081383 671169.0 74.835564 169400.484375 84.081268 1310145.625 88.08744 6732228.5 92.070908 744657.75 92.549667 466124.8125 92.555031 403592.21875 96.682083 167394.328125 96.991341 175008.5 97.075867 403554.5625 99.994652 179115.203125 100.869537 167143.09375 110.096817 332612.40625 113.071274 1085557.5 116.070808 406072.53125 117.364487 197287.03125 128.070465 2102065.0 128.106949 1958988.625 140.118103 301287.46875 141.102188 1690976.125 142.133469 1248832.375 144.090179 336925.5 144.101822 10060016.0 146.117508 5551398.0 146.129028 124259.109375 153.102173 222094.125 158.128586 17968716.0 171.113113 1160629.375 172.096466 2697511.0 186.123581 991434.0625 187.107971 454156.8125 188.139053 2230843.25 189.123184 3598583.0 190.089386 343278.46875 190.107132 10450669.0 215.10202 778244.75 232.128693 5028573.0 233.196823 857660.125 259.17569 718526.25 277.186584 69501368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343753 PEPMASS=299.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C(O)O)C(=O)O)NC INCHI=InChI=1S/C11H24N4O4/c1-7(9(16)17)15-8(10(18)19)5-4-6-14-11(12-2)13-3/h7-9,15-17H,4-6H2,1-3H3,(H,18,19)(H2,12,13,14)/t7?,8-/m0/s1 INCHIAUX=MOLOIJSKHYQTEH-MQWKRIRWSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343753 SCANS=726 60.814709 23786.123047 67.196442 20795.15625 92.549461 58554.914062 92.555473 46610.511719 93.709137 24650.009766 114.053017 46367.054688 128.016266 24064.472656 135.052612 82236.320312 138.052597 58051.878906 139.048141 44335.703125 180.110092 43273.757812 190.095093 115174.242188 192.66687 26744.701172 193.094254 36604.84375 194.078781 326031.75 196.966415 25174.914062 207.097794 47588.761719 208.105133 45610.484375 211.104965 5978924.0 212.088943 1174087.375 219.073364 106913.726562 229.115799 108119.867188 236.100327 629535.3125 236.811081 28066.556641 237.083344 128742.203125 254.110703 856188.6875 254.341187 28342.740234 259.176208 40066.355469 281.157867 7144837.5 282.142395 184116.40625 299.168457 2992689.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343754 PEPMASS=325.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C11H20N2O7S/c1-5(9(15)16)12-6(10(17)18)2-3-8(14)13-7(4-21)11(19)20/h5-7,9,12,15-16,21H,2-4H2,1H3,(H,13,14)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=SGQQFLYNVPBKMN-BYRXKDITSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:3818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343754 SCANS=727 73.772881 2288.051758 74.060608 6963.000488 77.060448 2115.570557 79.389778 2213.909668 84.044792 9371.174805 90.333237 2261.892822 91.912033 1934.2948 92.07106 12348.548828 92.550919 3322.935547 105.000519 3047.864258 108.693314 2035.175781 110.060471 2846.540283 112.075706 4414.446289 114.055206 3082.479492 122.026604 3316.545654 126.301247 2533.513184 126.973251 2249.840088 130.049744 31866.666016 140.070312 16650.539062 142.032028 19091.447266 142.050217 6719.706543 156.065277 2594.463379 158.081024 83982.296875 168.065552 9669.570312 176.091751 5842.529297 186.075882 190720.09375 186.093002 5674.769531 188.037262 55485.277344 190.596237 2026.609985 204.086517 37278.847656 216.031723 3184.468994 222.097046 3884.592773 234.042694 111291.90625 267.258667 2659.123779 279.100372 44325.027344 307.094757 6476.314453 325.105713 174509.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343755 PEPMASS=325.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C11H20N2O7S/c1-5(9(15)16)12-6(10(17)18)2-3-8(14)13-7(4-21)11(19)20/h5-7,9,12,15-16,21H,2-4H2,1H3,(H,13,14)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=SGQQFLYNVPBKMN-BYRXKDITSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343755 SCANS=728 64.259712 2111.469971 71.248512 2170.300049 74.060547 5413.277832 75.191269 2661.482666 84.044807 8150.368652 84.081253 2653.047119 92.070953 6122.953613 92.553391 6644.77832 105.000526 2389.909912 112.075943 4680.772949 128.106644 3240.020996 130.049805 24353.248047 130.08606 3038.156494 134.026398 2149.260498 140.070618 12625.382812 142.031921 9487.508789 142.049667 3980.492676 145.134003 2358.731934 146.117661 11076.624023 158.080994 63996.890625 158.09053 1433.426392 168.065048 6924.808105 176.091156 5073.742676 186.058716 2509.1521 186.075882 135897.015625 186.092697 2491.384277 188.037384 40516.335938 204.086517 26561.886719 208.022858 2777.818604 216.032272 5513.534668 230.43895 2741.945557 234.042679 81809.257812 234.181549 6516.572266 237.876266 2301.177002 279.100433 33580.636719 307.09613 5958.394043 325.105103 158061.453125 325.207916 3702.126953 325.243591 16809.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016343756 PEPMASS=347.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C11H20N2O7S/c1-5(9(15)16)12-6(10(17)18)2-3-8(14)13-7(4-21)11(19)20/h5-7,9,12,15-16,21H,2-4H2,1H3,(H,13,14)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=SGQQFLYNVPBKMN-BYRXKDITSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343756 SCANS=729 55.103699 1836.884399 62.042622 1759.225708 75.103607 1865.842041 90.977074 3353.336426 92.548714 5384.841309 92.554764 4955.258301 114.052399 2813.541504 144.008789 5132.303223 198.074219 4495.953613 208.057205 8828.867188 211.03389 75245.390625 211.054062 2681.382568 226.068359 103022.664062 228.029587 4275.157715 237.990479 2306.504639 238.011871 9118.62207 244.079803 13337.753906 256.024536 12491.232422 322.384308 2536.518311 329.076721 8867.832031 347.087738 191246.265625 347.222992 19155.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016343757 PEPMASS=254.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)O INCHI=InChI=1S/C9H19NO7/c1-4(9(16)17)10-5(2-11)7(14)8(15)6(13)3-12/h2,4-10,12-17H,3H2,1H3/t4?,5-,6+,7+,8+/m0/s1 INCHIAUX=RPXILZGWYCOHSG-XUQKIGAKSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343757 SCANS=730 51.73872 1467.203003 58.232948 1960.768921 64.88813 1862.133545 68.050339 2108.000732 74.060677 19555.085938 77.468277 1835.260498 81.034142 2072.586914 83.665154 1802.639526 84.044701 1859.25061 85.029167 3931.328369 88.575157 1776.527344 92.071037 8412.921875 92.552643 6610.273926 97.028831 12782.018555 98.060257 6602.878418 99.044456 1990.255371 102.05513 6009.420898 103.039284 5560.931152 104.070717 3432.644043 110.060387 2602.593506 116.070778 92465.109375 127.039223 4642.691895 128.070618 32086.394531 130.04985 2738.030518 130.086105 3250.992188 132.065659 3119.675537 133.219284 2210.851562 134.081223 6322.839844 140.070435 10073.751953 142.086044 3284.692627 146.0811 20584.419922 152.07045 2761.387939 154.085983 7529.957031 156.06517 13816.160156 158.081009 68147.960938 158.094315 2229.879639 170.08075 13066.164062 172.096649 7834.876953 174.075958 3414.095703 182.081223 13171.813477 186.130844 2807.697998 188.091583 27229.787109 200.074509 1379.027466 200.09166 36026.0 206.022614 7699.20166 218.102051 124497.351562 236.032593 4274.779785 236.112503 336569.71875 254.042084 4445.109863 254.122604 99964.53125 254.189774 3536.392822 END IONS BEGIN IONS TITLE=CCMSLIB00016343758 PEPMASS=276.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(O)O INCHI=InChI=1S/C9H19NO7/c1-4(9(16)17)10-5(2-11)7(14)8(15)6(13)3-12/h2,4-10,12-17H,3H2,1H3/t4?,5-,6+,7+,8+/m0/s1 INCHIAUX=RPXILZGWYCOHSG-XUQKIGAKSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343758 SCANS=731 50.853931 43041.527344 50.99189 30783.167969 52.145649 31597.980469 69.025528 40568.945312 81.270531 36613.257812 86.634972 33043.820312 92.550423 95088.484375 95.653748 42254.207031 113.021652 47299.535156 143.031296 1321133.5 156.062897 13017429.0 168.980988 42180.457031 175.199387 35225.601562 186.073517 603930.9375 231.91124 38126.0 240.083801 56784.304688 250.564224 39417.863281 276.105011 10375476.0 296.814667 38709.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016343759 PEPMASS=382.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C13H23N3O8S/c1-6(12(21)22)15-7(13(23)24)2-3-9(17)16-8(5-25)11(20)14-4-10(18)19/h6-8,12,15,21-22,25H,2-5H2,1H3,(H,14,20)(H,16,17)(H,18,19)(H,23,24) INCHIAUX=HOXAKOOVCFNTJG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343759 SCANS=732 52.314911 2856.563965 65.60083 2818.914795 74.060677 5466.625488 76.022308 19155.712891 77.21302 3157.504395 84.044884 12827.921875 84.755913 2960.839111 92.070961 17922.755859 92.549362 17916.771484 92.55558 7270.731445 112.076057 8497.818359 116.01664 28756.71875 122.045273 3367.849854 130.04982 33402.5 140.07045 39572.925781 142.022385 3526.006104 142.031952 133956.0625 142.050156 10102.037109 144.011292 19007.724609 156.065552 4895.405273 158.080978 49114.144531 162.021744 73024.976562 168.064987 28443.371094 170.026672 88548.351562 176.091797 8851.239258 177.51828 3366.687012 179.048141 65902.875 186.075897 563633.375 188.037354 13172.842773 188.054016 4354.850586 199.053757 33467.117188 204.086472 172447.4375 204.106064 6839.508301 220.864288 3222.846436 227.047897 15145.116211 231.7715 3815.518066 245.058533 152685.4375 245.084259 7261.893066 261.089325 3954.767822 273.053009 26182.722656 289.085693 8184.005859 291.064117 125088.453125 307.095123 54086.355469 364.117126 12337.364258 382.127136 344996.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016343760 PEPMASS=382.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C13H23N3O8S/c1-6(12(21)22)15-7(13(23)24)2-3-9(17)16-8(5-25)11(20)14-4-10(18)19/h6-8,12,15,21-22,25H,2-5H2,1H3,(H,14,20)(H,16,17)(H,18,19)(H,23,24) INCHIAUX=HOXAKOOVCFNTJG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:3672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343760 SCANS=733 57.824631 1993.208008 63.108662 1825.666382 64.675957 1868.224365 66.370262 1868.523315 76.022133 3331.178955 77.238586 2457.637207 84.044952 4197.333496 90.680298 2196.513428 92.070992 2594.16626 92.55011 2599.694336 93.324753 2201.645996 97.851044 2248.744873 98.175903 2064.825195 101.590492 2371.769531 105.271461 2704.238037 108.890213 1973.421387 116.016968 4131.390625 130.049744 9927.206055 140.070267 8353.751953 142.031891 27201.318359 144.011337 2301.533203 158.080917 7960.358887 162.022064 15111.65625 164.920898 2652.456787 168.064728 8160.589844 170.026901 20181.925781 174.410828 2656.985107 175.24469 2846.945801 176.09166 3533.207275 179.047882 13366.985352 186.063736 3206.207031 186.075806 116728.804688 199.053421 5655.136719 204.086517 39170.894531 227.047592 5003.066895 241.131241 2461.740723 245.058334 33885.722656 273.054291 3598.634033 291.064575 25675.052734 307.094788 11152.509766 382.089752 1478.517212 382.127014 78539.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016343761 PEPMASS=404.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C13H23N3O8S/c1-6(12(21)22)15-7(13(23)24)2-3-9(17)16-8(5-25)11(20)14-4-10(18)19/h6-8,12,15,21-22,25H,2-5H2,1H3,(H,14,20)(H,16,17)(H,18,19)(H,23,24) INCHIAUX=HOXAKOOVCFNTJG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343761 SCANS=734 77.069778 4843.796875 80.406326 4553.945801 86.039291 5156.753418 90.977173 173446.484375 92.548592 13119.657227 92.554527 16367.717773 101.025887 6609.163086 114.05233 10768.833008 142.086258 36794.941406 158.963837 190971.125 161.070358 6276.414551 167.042145 7176.495605 176.014343 7315.476562 182.078842 18200.914062 184.003967 8069.302246 198.073685 23901.087891 201.030167 97968.265625 205.058411 18050.744141 208.057617 79364.382812 210.019333 12825.197266 217.059555 7239.822266 220.003601 7095.229492 226.051193 3721.696045 226.068146 224136.078125 226.090866 11232.169922 226.95076 85089.28125 228.030624 9035.299805 238.015594 6092.272949 239.063705 20317.914062 249.048325 7221.518066 251.063446 26462.154297 253.161453 6659.770508 256.024445 69122.046875 267.040833 20013.966797 267.063995 7588.186035 279.059143 38122.339844 285.027008 5944.275879 285.051086 321515.34375 294.938507 23353.138672 313.045959 274612.34375 326.130829 5886.338379 329.077972 27584.302734 347.087769 63033.6875 352.108002 6219.922852 360.119873 24844.039062 370.121643 23206.517578 386.09845 131208.140625 404.109161 1995354.25 423.668518 6568.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016343762 PEPMASS=210.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(O)O INCHI=InChI=1S/C7H15NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-6,8-10,13H,2-3H2,1H3,(H,11,12)/t4?,5-/m0/s1 INCHIAUX=QQQRSGZJDAUBEM-AKGZTFGVSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343762 SCANS=735 54.385441 7258.297363 56.05024 11450.260742 59.061062 19957.150391 60.064468 11295.833008 61.011509 9391.97168 64.565079 8119.838379 69.7444 8065.063965 71.776367 8305.202148 73.011253 12209.884766 74.060707 134169.359375 75.693367 9230.641602 85.076477 32851.972656 85.484123 9522.576172 86.080177 22717.966797 88.039803 60554.082031 88.076187 114808.960938 89.079483 83450.296875 90.037582 37612.808594 92.071121 10549.577148 92.551788 54355.460938 97.076447 45297.128906 102.037498 220414.03125 103.08709 55001.167969 103.095009 8998.982422 104.070679 38841.109375 104.090149 73561.734375 105.066566 22520.46875 105.074348 37176.429688 106.069481 16824.818359 109.076057 23943.171875 112.07579 13868.679688 114.055367 9891.401367 116.053177 16119.710938 116.089699 13048.575195 118.032829 14499.8125 118.086281 31327.015625 118.105927 22527.580078 119.089394 26130.089844 120.047943 16543.507812 123.560493 9964.848633 128.052582 13081.578125 130.031967 18457.601562 130.086273 78682.054688 132.102173 9630.074219 133.096924 97358.90625 133.105942 21913.640625 134.100082 147459.6875 135.111359 155921.875 136.116592 269646.59375 141.456268 10777.519531 146.063171 24769.380859 148.042633 184229.28125 148.115784 18815.707031 150.095535 14418.59082 153.066223 12934.893555 163.691925 11264.355469 164.073761 1753987.875 164.103806 15321.96875 174.058395 65822.859375 181.117905 94288.8125 182.121933 245445.953125 192.068909 301485.625 192.084457 14168.829102 192.10199 13884.620117 192.142487 73518.046875 210.079346 752493.8125 210.094971 17912.621094 210.110641 12256.584961 210.153214 1739797.375 210.194611 108239.53125 213.995667 10147.470703 216.717773 10107.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016343763 PEPMASS=210.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(O)O INCHI=InChI=1S/C7H15NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-6,8-10,13H,2-3H2,1H3,(H,11,12)/t4?,5-/m0/s1 INCHIAUX=QQQRSGZJDAUBEM-AKGZTFGVSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343763 SCANS=736 56.05027 174765.09375 56.17593 29309.361328 60.837372 28218.703125 61.01133 94511.03125 73.011307 179858.5 74.060707 1892045.875 74.064949 81675.78125 87.026939 44398.519531 88.03978 1052996.125 89.364059 37522.488281 90.037651 669249.0625 92.071053 245968.328125 92.551338 73667.335938 100.039612 138544.6875 101.005989 88333.851562 102.037521 3274074.75 102.055496 54121.078125 104.052933 46338.988281 112.075653 106375.570312 114.055107 96868.945312 116.053047 216725.8125 118.032333 147817.609375 120.047943 198800.8125 128.052628 137571.859375 130.032089 243857.0625 130.086166 923238.25 136.042526 124861.570312 146.063339 334401.6875 148.04245 2563693.5 164.045471 119314.757812 164.0737 22351994.0 174.058167 736737.1875 192.068588 3785045.0 192.086716 76631.96875 210.037918 65228.601562 210.079086 9911346.0 210.14061 157021.140625 222.964691 36554.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016343764 PEPMASS=210.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(O)O INCHI=InChI=1S/C7H15NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-6,8-10,13H,2-3H2,1H3,(H,11,12)/t4?,5-/m0/s1 INCHIAUX=QQQRSGZJDAUBEM-AKGZTFGVSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343764 SCANS=737 54.106491 2367.165283 54.46384 2017.396973 55.78244 2249.901367 56.050201 4400.366699 56.874279 2333.760498 57.58213 2549.098389 58.99577 17965.365234 64.710838 2263.299072 68.831482 2325.321045 69.99527 2245.151611 72.081543 2765.102783 74.060707 115639.632812 75.027023 41083.242188 76.022179 4462.894043 81.688202 2616.35791 86.990463 54844.71875 88.016663 5874.293945 88.022057 121142.007812 92.071091 165821.53125 92.5494 4520.839844 92.554024 2661.881348 92.763107 2715.739502 97.070213 5953.852051 97.076447 117482.164062 102.055237 2852.026611 104.070808 13778.243164 105.065689 3042.765625 109.076157 52604.722656 109.083183 3600.379639 113.107323 4359.283203 114.017921 3487.720215 114.037331 10620.43457 114.127983 9676.698242 115.044838 2364.695557 115.147163 2659.680176 116.070824 3394.535156 117.041267 6679.300293 119.007668 5975.34082 119.016273 113260.28125 120.048103 4231.98291 120.231232 2580.358398 120.730507 2522.743652 130.086121 5283.780273 132.04776 20103.498047 132.101242 4657.124512 136.042404 8995.417969 145.031586 7484.972168 146.100266 4398.305664 148.042496 154988.5 150.058197 391046.78125 150.112244 13101.131836 152.135101 9877.484375 154.151031 9559.490234 160.042755 22491.140625 162.058609 5970.542969 164.05452 4790.923828 174.037628 3699.127197 174.058868 7125.639648 176.092316 12614.276367 190.088913 3251.946289 192.068527 125801.296875 192.085648 58052.628906 193.178757 4928.911133 208.180756 4226.803223 210.062393 13297.108398 210.079117 387133.96875 210.112808 7473.291504 210.141296 8564.243164 210.174286 2528.492432 210.196121 281011.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016343765 PEPMASS=232.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(O)O INCHI=InChI=1S/C7H15NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-6,8-10,13H,2-3H2,1H3,(H,11,12)/t4?,5-/m0/s1 INCHIAUX=QQQRSGZJDAUBEM-AKGZTFGVSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343765 SCANS=738 51.859692 31775.28125 54.55278 36767.675781 79.168877 48150.238281 79.624496 43184.742188 88.727081 49950.789062 92.551788 174923.921875 109.345444 45489.4375 114.052696 128139.382812 163.286987 42795.855469 180.576492 49794.1875 214.050583 2193739.5 232.061127 12431775.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343766 PEPMASS=107.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NN)C(O)O INCHI=InChI=1S/C3H10N2O2/c1-2(5-4)3(6)7/h2-3,5-7H,4H2,1H3 INCHIAUX=XDUXQAMTASESTG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343766 SCANS=739 51.127708 1517.109741 52.171669 1305.150269 54.802052 1522.353394 60.045181 4563.402344 71.061081 10767.932617 72.04496 6419.194824 86.557068 1860.694946 89.071533 48828.066406 92.548622 1921.545776 92.553459 3236.669678 107.081848 56783.261719 107.089302 3030.417236 END IONS BEGIN IONS TITLE=CCMSLIB00016343767 PEPMASS=297.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C10H20N2O6S/c1-5(8(13)14)12-7(10(17)18)2-3-19-4-6(11)9(15)16/h5-8,12-14H,2-4,11H2,1H3,(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1 INCHIAUX=XZLCVAPVXIRNKT-FWPZAIACSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343767 SCANS=740 69.771492 1708.155151 70.065826 1739.715942 74.060707 4167.388672 77.0886 2192.94873 84.081146 3478.657959 88.022003 14040.00293 88.039726 10111.329102 90.976913 8158.564941 92.552109 8208.141602 114.054832 6059.120117 128.106659 2821.077393 130.086227 164858.859375 134.026962 62764.914062 146.026764 23968.080078 147.121292 3696.772461 158.963943 3529.625977 160.042465 4727.370117 160.968002 3188.838379 162.058044 42527.882812 164.07312 4477.928711 165.991913 2792.44165 167.986343 7597.209473 174.014023 4258.346191 176.091507 3857.633301 176.143311 14435.208984 189.020416 2621.074707 190.053268 17833.181641 206.047836 4672.680664 208.063583 91838.8125 210.079361 7958.490723 228.581863 2062.753906 230.751114 2522.455322 232.103699 2593.82373 279.100555 13295.229492 297.034485 5324.28418 297.110931 181531.359375 297.202454 3227.894287 297.226471 17153.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016343768 PEPMASS=319.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C10H20N2O6S/c1-5(8(13)14)12-7(10(17)18)2-3-19-4-6(11)9(15)16/h5-8,12-14H,2-4,11H2,1H3,(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1 INCHIAUX=XZLCVAPVXIRNKT-FWPZAIACSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343768 SCANS=741 57.08036 1812.208374 60.437359 1675.84021 67.344276 1915.30481 72.081329 8859.276367 86.322594 1954.602173 92.550194 3414.030273 111.834824 2176.412354 124.086952 2222.703613 126.657509 2387.9104 130.148804 2146.349854 146.117477 5846.495117 148.180008 2506.616699 149.128128 6651.734863 156.008469 10661.161133 157.114212 25077.480469 162.058319 2850.016602 163.143814 24605.154297 171.129807 6486.65332 182.024292 6981.249512 200.03511 9636.616211 208.063461 10479.459961 217.054626 2567.191162 230.045395 87535.664062 230.068756 3018.641602 232.061005 3591.893555 273.035889 2208.00415 274.07135 16041.06543 287.139343 2476.510498 301.082153 6500.97168 319.014954 11696.954102 319.092926 184058.15625 319.150482 6363.575195 319.181641 3024.614746 END IONS BEGIN IONS TITLE=CCMSLIB00016343769 PEPMASS=297.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C10H20N2O6S/c1-5(8(13)14)12-7(10(17)18)4-19-3-2-6(11)9(15)16/h5-8,12-14H,2-4,11H2,1H3,(H,15,16)(H,17,18)/t5?,6-,7+/m0/s1 INCHIAUX=YJTITNJDMDYSCH-BOJSHJERSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343769 SCANS=742 69.771492 1708.155151 70.065826 1739.715942 74.060707 4167.388672 77.0886 2192.94873 84.081146 3478.657959 88.022003 14040.00293 88.039726 10111.329102 90.976913 8158.564941 92.552109 8208.141602 114.054832 6059.120117 128.106659 2821.077393 130.086227 164858.859375 134.026962 62764.914062 146.026764 23968.080078 147.121292 3696.772461 158.963943 3529.625977 160.042465 4727.370117 160.968002 3188.838379 162.058044 42527.882812 164.07312 4477.928711 165.991913 2792.44165 167.986343 7597.209473 174.014023 4258.346191 176.091507 3857.633301 176.143311 14435.208984 189.020416 2621.074707 190.053268 17833.181641 206.047836 4672.680664 208.063583 91838.8125 210.079361 7958.490723 228.581863 2062.753906 230.751114 2522.455322 232.103699 2593.82373 279.100555 13295.229492 297.034485 5324.28418 297.110931 181531.359375 297.202454 3227.894287 297.226471 17153.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016343770 PEPMASS=319.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C10H20N2O6S/c1-5(8(13)14)12-7(10(17)18)4-19-3-2-6(11)9(15)16/h5-8,12-14H,2-4,11H2,1H3,(H,15,16)(H,17,18)/t5?,6-,7+/m0/s1 INCHIAUX=YJTITNJDMDYSCH-BOJSHJERSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343770 SCANS=743 57.08036 1812.208374 60.437359 1675.84021 67.344276 1915.30481 72.081329 8859.276367 86.322594 1954.602173 92.550194 3414.030273 111.834824 2176.412354 124.086952 2222.703613 126.657509 2387.9104 130.148804 2146.349854 146.117477 5846.495117 148.180008 2506.616699 149.128128 6651.734863 156.008469 10661.161133 157.114212 25077.480469 162.058319 2850.016602 163.143814 24605.154297 171.129807 6486.65332 182.024292 6981.249512 200.03511 9636.616211 208.063461 10479.459961 217.054626 2567.191162 230.045395 87535.664062 230.068756 3018.641602 232.061005 3591.893555 273.035889 2208.00415 274.07135 16041.06543 287.139343 2476.510498 301.082153 6500.97168 319.014954 11696.954102 319.092926 184058.15625 319.150482 6363.575195 319.181641 3024.614746 END IONS BEGIN IONS TITLE=CCMSLIB00016343771 PEPMASS=200.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O2/c1-7(9(13)14)12(2)4-3-8-5-10-6-11-8/h5-7,9,13-14H,3-4H2,1-2H3,(H,10,11) INCHIAUX=OQBKBSDKCYCATO-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343771 SCANS=744 54.634361 493087.78125 55.001499 433700.03125 58.931499 451756.21875 63.407452 469618.875 68.050323 912152.125 70.158241 455956.5625 74.060822 639458.9375 89.82074 491352.25 92.55246 1444860.75 97.076469 84518488.0 104.064392 1046400.9375 104.070938 14833954.0 109.076309 119884888.0 115.298264 520040.125 126.102654 8464280.0 130.147202 753676.25 138.102554 11044620.0 152.118149 1096148.75 164.118027 1638938.75 182.128723 19380866.0 198.122879 576614.875 200.13913 289684960.0 200.177231 1621415.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343772 PEPMASS=200.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O2/c1-7(9(13)14)12(2)4-3-8-5-10-6-11-8/h5-7,9,13-14H,3-4H2,1-2H3,(H,10,11) INCHIAUX=OQBKBSDKCYCATO-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343772 SCANS=745 53.431931 378555.9375 55.226978 343614.59375 61.769859 440789.21875 68.050217 505139.15625 74.060722 729818.375 78.803833 406666.78125 88.576309 452635.8125 92.551033 2041474.125 97.038467 451833.78125 97.076424 48518744.0 97.809822 401699.90625 104.070831 7860539.5 109.076271 69919032.0 122.955841 436001.96875 126.1026 5204231.5 138.102173 5236388.0 152.117783 694111.5625 164.118362 694897.3125 182.128586 11545807.0 200.139069 185363776.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343773 PEPMASS=200.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O2/c1-7(9(13)14)12(2)4-3-8-5-10-6-11-8/h5-7,9,13-14H,3-4H2,1-2H3,(H,10,11) INCHIAUX=OQBKBSDKCYCATO-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343773 SCANS=746 50.005039 38325.632812 54.302662 48006.953125 61.19767 42259.871094 68.050262 157354.46875 74.06076 102125.203125 79.676277 44123.957031 90.977142 834056.4375 92.550659 141634.515625 96.069077 68641.460938 97.076469 8961310.0 97.685112 48015.144531 104.065536 35349.40625 104.070892 1551425.75 107.931183 42617.203125 109.060593 65117.460938 109.076309 12555924.0 119.69812 49405.296875 126.102654 960565.5625 138.102539 1194658.875 152.117661 69064.046875 164.118607 156475.359375 182.112411 102318.398438 182.128632 1988108.0 200.13913 32570116.0 200.177078 180881.953125 200.188995 114636.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016343774 PEPMASS=222.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O2/c1-7(9(13)14)12(2)4-3-8-5-10-6-11-8/h5-7,9,13-14H,3-4H2,1-2H3,(H,10,11) INCHIAUX=OQBKBSDKCYCATO-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343774 SCANS=747 55.529961 64764.164062 71.982697 588387.0625 72.691704 53050.539062 75.55162 54950.609375 77.364342 52304.144531 85.562363 53540.125 86.015419 687500.1875 90.971817 98359.523438 90.977211 1391845.5 92.553627 212425.828125 158.963394 84657.757812 162.701569 65878.1875 207.955215 88631.140625 222.076523 161390.546875 222.120941 29672610.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343775 PEPMASS=244.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1cncn1C)C(=O)O)C(O)O INCHI=InChI=1S/C10H17N3O4/c1-6(9(14)15)12-8(10(16)17)3-7-4-11-5-13(7)2/h4-6,8-9,12,14-15H,3H2,1-2H3,(H,16,17)/t6?,8-/m0/s1 INCHIAUX=DCEATDOWACXGHW-XDKWHASVSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343775 SCANS=748 65.679459 75149.78125 74.060806 518667.03125 88.789177 79417.171875 92.311752 89168.898438 92.550484 304610.9375 95.060898 125988.242188 96.068626 2529309.0 96.074409 156297.1875 97.076447 16871778.0 102.055367 401724.0625 102.437599 89333.5625 104.070953 5364414.5 104.078041 214328.875 109.068443 186305.609375 109.076302 7318325.5 112.788307 88402.789062 124.087013 897713.375 125.07077 664172.375 125.094727 445689.8125 126.102463 197189.75 135.920944 80721.773438 141.065231 229648.59375 142.086502 197802.78125 148.060333 1002297.1875 153.065735 2511503.5 182.128571 159430.53125 196.108276 105635.296875 200.13913 3673563.5 226.118393 314292.90625 244.12886 26112590.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343776 PEPMASS=266.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1cncn1C)C(=O)O)C(O)O INCHI=InChI=1S/C10H17N3O4/c1-6(9(14)15)12-8(10(16)17)3-7-4-11-5-13(7)2/h4-6,8-9,12,14-15H,3H2,1-2H3,(H,16,17)/t6?,8-/m0/s1 INCHIAUX=DCEATDOWACXGHW-XDKWHASVSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343776 SCANS=749 56.762241 20229.232422 68.402496 18311.744141 71.053726 21331.863281 92.549248 49445.679688 92.554283 37942.042969 94.731552 19237.714844 114.052567 37971.707031 119.057922 79843.429688 126.052452 224635.703125 151.648392 21471.34375 153.039169 33787.402344 170.042191 3600327.25 175.047821 288653.15625 176.419769 21683.550781 225.131454 24856.03125 245.576355 23260.878906 248.09993 368892.75 266.11087 3244307.5 266.154846 97725.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016343777 PEPMASS=166.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C(O)O INCHI=InChI=1S/C6H15NO2S/c1-5(6(8)9)7-3-4-10-2/h5-9H,3-4H2,1-2H3 INCHIAUX=MKPLYAIBOHWQNE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343777 SCANS=750 51.482719 214470.796875 57.808418 272153.375 72.125313 279613.28125 75.015709 463711.0625 75.026993 151634992.0 75.035721 893525.25 92.548889 451235.65625 92.553993 710559.0625 106.0868 786994.0 148.058929 313787.59375 166.089478 13228429.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343778 PEPMASS=166.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C(O)O INCHI=InChI=1S/C6H15NO2S/c1-5(6(8)9)7-3-4-10-2/h5-9H,3-4H2,1-2H3 INCHIAUX=MKPLYAIBOHWQNE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343778 SCANS=751 55.856571 311506.8125 58.093601 250879.921875 61.230438 323812.0625 68.950462 309564.375 75.017937 859132.875 75.026993 136517808.0 75.035683 811940.8125 88.075844 567286.125 92.549927 613140.125 92.554863 506125.28125 106.086533 1022961.4375 116.2379 389772.84375 148.078766 469538.4375 159.82457 298147.6875 166.089539 14543053.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343779 PEPMASS=166.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C(O)O INCHI=InChI=1S/C6H15NO2S/c1-5(6(8)9)7-3-4-10-2/h5-9H,3-4H2,1-2H3 INCHIAUX=MKPLYAIBOHWQNE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343779 SCANS=752 50.441021 865398.3125 58.995651 1293528.875 60.803989 781996.4375 61.624611 711368.625 69.825127 648762.875 70.368896 670363.6875 72.125511 815496.25 75.015717 1478712.125 75.026978 519561664.0 75.035698 3346055.25 92.548767 1611315.125 92.554771 1620064.75 109.222748 882948.125 110.679512 811919.4375 130.454514 896133.9375 146.838882 944204.5625 166.089401 38066964.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343780 PEPMASS=205.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C(O)O INCHI=InChI=1S/C9H20N2O3/c1-7(9(13)14)10-5-3-4-6-11-8(2)12/h7,9-10,13-14H,3-6H2,1-2H3,(H,11,12) INCHIAUX=RWKOLOHQMBKEHA-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343780 SCANS=753 51.288429 12057.463867 56.584011 12767.600586 57.062 10944.060547 58.06601 16789.253906 66.555817 8561.09082 70.065826 23745.703125 72.081444 89702.578125 72.389862 8890.345703 74.060661 29084.484375 84.081169 25195.265625 86.060417 25562.328125 86.096909 13220.376953 88.076202 162217.5625 89.57016 9603.697266 90.791847 11185.614258 92.547913 18761.111328 92.554108 54210.082031 100.076172 29343.644531 101.243462 8929.608398 104.070999 22745.876953 111.051537 9371.018555 112.099617 10174.111328 114.091614 291556.125 114.770233 9623.880859 115.88028 9269.847656 116.070679 47325.070312 117.613548 9817.008789 118.078667 17098.101562 118.086433 244394.109375 129.101913 30361.835938 130.086441 83494.828125 131.117889 86437.984375 132.101898 48557.140625 141.101837 16540.027344 143.117706 82453.867188 144.101837 154116.78125 148.096817 11749.416016 159.112457 112753.015625 162.111389 16736.722656 167.117157 11200.209961 167.694458 10743.966797 169.13298 17247.140625 177.12326 68369.835938 186.149368 12026.475586 187.127075 15952.260742 187.143936 421722.21875 203.139069 15817.101562 205.103516 24094.328125 205.114777 45073.933594 205.154465 7268389.5 205.18512 38842.179688 205.194916 52266.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016343781 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C(O)O INCHI=InChI=1S/C9H20N2O3/c1-7(9(13)14)10-5-3-4-6-11-8(2)12/h7,9-10,13-14H,3-6H2,1-2H3,(H,11,12) INCHIAUX=RWKOLOHQMBKEHA-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343781 SCANS=754 51.837009 270604.59375 69.911186 336887.34375 72.045067 2386913.0 72.081482 3756803.5 74.060333 452046.15625 84.081284 4198093.5 92.071068 1125903.5 92.551392 1373568.25 110.096893 528844.5 114.091591 46691644.0 114.097633 886278.375 121.974167 383898.03125 128.106949 1136570.5 129.37767 351019.0625 143.117874 11014485.0 146.117661 3910022.0 169.13298 491263.59375 187.14386 14307444.0 205.154526 81322400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343782 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C(O)O INCHI=InChI=1S/C9H20N2O3/c1-7(9(13)14)10-5-3-4-6-11-8(2)12/h7,9-10,13-14H,3-6H2,1-2H3,(H,11,12) INCHIAUX=RWKOLOHQMBKEHA-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343782 SCANS=755 59.129768 35569.605469 66.3862 38846.410156 76.563408 41865.8125 78.616501 38550.585938 90.888313 56263.0625 90.977127 11211448.0 92.553253 191191.484375 105.232643 39299.523438 120.234688 36983.753906 125.424301 49680.382812 154.047897 41419.265625 158.963898 1851627.125 158.974686 39635.863281 209.127731 66184.90625 225.950317 45954.265625 227.136185 14536889.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343783 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C(O)O INCHI=InChI=1S/C9H20N2O3/c1-7(9(13)14)10-5-3-4-6-11-8(2)12/h7,9-10,13-14H,3-6H2,1-2H3,(H,11,12) INCHIAUX=RWKOLOHQMBKEHA-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343783 SCANS=756 52.09885 2188.214111 54.39846 2534.126465 58.194439 2811.087646 90.971832 5736.530762 90.97718 103592.273438 92.55188 4494.254883 158.96405 17384.179688 227.087784 7126.932129 227.136292 646413.5 227.210922 6515.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016343784 PEPMASS=150.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)C(O)O INCHI=InChI=1S/C6H15NO3/c1-5(6(9)10)7-3-2-4-8/h5-10H,2-4H2,1H3 INCHIAUX=BJHDMMDMEYBJMB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343784 SCANS=757 58.065979 43452.238281 60.04192 21520.15625 70.065781 111985.875 75.256828 24382.808594 76.076187 42416.5625 88.076233 1286921.75 90.496964 27294.318359 92.553307 43454.773438 95.049309 32251.623047 96.081207 38961.160156 103.203773 25626.716797 104.071007 61060.691406 105.764153 26360.480469 114.09153 166616.78125 132.047867 59104.945312 132.101837 4304869.5 150.11235 8450282.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343785 PEPMASS=150.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)C(O)O INCHI=InChI=1S/C6H15NO3/c1-5(6(9)10)7-3-2-4-8/h5-10H,2-4H2,1H3 INCHIAUX=BJHDMMDMEYBJMB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343785 SCANS=758 56.851719 180288.140625 57.031712 151997.171875 64.789673 203581.4375 70.065536 225680.984375 71.434593 177498.828125 84.292236 168249.109375 88.076317 1201243.125 91.647003 179102.890625 92.548912 303924.65625 92.553886 432996.9375 132.101852 4762684.0 150.100266 349652.6875 150.112411 8411166.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343786 PEPMASS=172.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)C(O)O INCHI=InChI=1S/C6H15NO3/c1-5(6(9)10)7-3-2-4-8/h5-10H,2-4H2,1H3 INCHIAUX=BJHDMMDMEYBJMB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343786 SCANS=759 55.785439 1639.121216 59.300968 1438.281616 61.817909 1474.848267 84.081337 109293.710938 85.078743 7157.72168 85.08461 147206.9375 92.551369 6974.253906 100.489464 1775.50647 114.091583 2035.64978 130.086212 84550.117188 130.096069 3014.674316 131.089706 216099.640625 131.117218 2392.27417 172.094177 367561.375 172.110214 4675.753906 172.117401 2710.551758 172.18866 7513.656738 172.205215 3930.71582 END IONS BEGIN IONS TITLE=CCMSLIB00016343787 PEPMASS=163.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(O)O INCHI=InChI=1S/C7H18N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6-7,9-11H,2-5,8H2,1H3 INCHIAUX=GKWPJOYKMOHLLE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343787 SCANS=760 52.772579 164888.5 55.05484 260358.375 57.070648 750779.0625 58.73304 191573.828125 59.02515 185584.21875 59.061192 960875.4375 63.122879 194883.0625 70.065849 194502.828125 71.061058 662998.4375 72.045113 627014.5 72.081497 1451177.0 82.376343 232700.234375 84.633743 194536.890625 86.097076 1016256.0625 87.092201 6245866.0 89.066933 118717.265625 89.071426 9608877.0 89.107857 554266.4375 92.551193 383238.75 98.815781 185206.03125 101.107597 682400.25 105.066101 192747.984375 107.081757 40216796.0 122.658623 193119.921875 145.133392 1640686.125 146.037827 431485.0 163.116287 321917.0 163.143829 51788272.0 171.798401 212687.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016343788 PEPMASS=163.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(O)O INCHI=InChI=1S/C7H18N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6-7,9-11H,2-5,8H2,1H3 INCHIAUX=GKWPJOYKMOHLLE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343788 SCANS=761 57.070671 2148412.5 59.061169 2929521.5 60.045181 741640.5625 67.623741 489534.875 68.343437 502463.9375 70.065491 636729.5 71.06115 1596098.25 71.345352 538672.3125 72.045151 1840630.875 72.081589 5306941.0 73.572647 578224.1875 86.096992 3923315.5 87.092247 16753030.0 89.071487 27732384.0 89.107903 2107464.25 92.550438 1248533.25 101.107887 985656.3125 107.081802 123120024.0 113.006187 696146.9375 145.133377 5270169.5 163.143906 162457728.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343789 PEPMASS=163.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(O)O INCHI=InChI=1S/C7H18N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6-7,9-11H,2-5,8H2,1H3 INCHIAUX=GKWPJOYKMOHLLE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343789 SCANS=762 51.282829 221243.953125 66.0774 192488.171875 72.081512 74630680.0 72.089661 355920.15625 74.060806 289870.09375 84.081306 4215929.0 92.071297 1352072.125 92.552162 716610.5625 102.33017 253690.671875 106.798111 249610.75 110.096771 699878.4375 128.107071 6888992.0 135.068619 224715.921875 138.464355 264392.125 146.117462 35407612.0 163.143921 13879409.0 163.158066 374860.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016343790 PEPMASS=163.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(O)O INCHI=InChI=1S/C7H18N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6-7,9-11H,2-5,8H2,1H3 INCHIAUX=GKWPJOYKMOHLLE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343790 SCANS=763 53.171028 12533.216797 55.05508 27710.044922 55.150051 12858.499023 57.070671 99711.59375 59.06123 127743.445312 60.04517 30818.90625 60.360409 11630.567383 64.21566 12145.958008 68.949837 15931.897461 70.065804 31037.208984 71.061073 65740.898438 72.045082 105418.679688 72.081497 225492.71875 74.09697 24477.25 86.096931 124234.046875 87.086708 28684.34375 87.092232 838466.9375 87.341003 15134.850586 88.100143 22293.802734 89.071503 1310652.125 89.107857 113816.296875 92.552902 37374.5625 95.349823 14955.143555 101.107658 89578.734375 105.066223 35030.535156 107.062393 19057.373047 107.081802 5447653.0 109.904617 14892.206055 116.053864 25891.410156 127.123138 18869.009766 145.13353 256881.796875 146.037231 59663.566406 146.062881 41447.191406 163.064163 28469.457031 163.115448 50153.464844 163.143906 6805905.5 164.074081 17773.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016343791 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-3-4-15-5-7(9(13)14)10-6(2)8(11)12/h3,6-8,10-12H,1,4-5H2,2H3,(H,13,14)/t6?,7-/m0/s1 INCHIAUX=IJVBLKOIXGNJFS-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343791 SCANS=764 52.000511 18163.494141 55.51651 17285.916016 58.99593 24093.181641 73.011383 2302491.75 73.014923 25410.189453 73.015793 30688.082031 73.017326 34473.164062 74.699013 19030.080078 86.990463 35076.835938 90.976753 24308.8125 92.071007 113770.265625 92.552361 42481.835938 98.863243 25454.777344 99.026337 26252.728516 112.021332 32504.171875 114.055237 38327.480469 128.617218 23387.458984 144.065384 37875.78125 145.031662 6856232.0 148.042542 326939.40625 158.819244 20849.904297 162.075821 82825.53125 162.682617 23213.3125 178.497772 22435.351562 190.089844 57672.027344 194.047913 35736.816406 218.08429 59754.757812 236.094757 831733.625 237.698624 23299.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016343792 PEPMASS=258.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-3-4-15-5-7(9(13)14)10-6(2)8(11)12/h3,6-8,10-12H,1,4-5H2,2H3,(H,13,14)/t6?,7-/m0/s1 INCHIAUX=IJVBLKOIXGNJFS-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch5_P5_F6.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343792 SCANS=765 54.648651 47644.515625 57.47221 36268.492188 71.309921 39654.761719 71.982719 83415.007812 76.18985 36310.601562 86.015358 318644.5 92.550568 124279.8125 92.555679 44196.078125 95.010643 175495.5 104.211472 41971.683594 114.052681 162593.796875 139.018478 139323.15625 152.818115 42282.0 167.013535 4379299.0 167.028336 62758.707031 172.040497 103982.695312 184.057205 61577.8125 240.066589 293812.375 258.076721 7570109.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343793 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C)(C)C(=O)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-12(2,11(14)15)13-8-9-4-6-10(16-3)7-5-9/h4-7,13H,8H2,1-3H3,(H,14,15) INCHIAUX=MDEKRDNIWYQCHF-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343793 SCANS=766 54.288151 1531.307251 58.861221 1659.520386 65.401093 1776.38501 91.054466 3164.655762 92.548882 4834.960449 92.554779 4114.916504 97.071953 1768.438721 97.076538 20095.810547 109.076553 9620.6875 110.775864 2662.969482 121.04129 3667.14917 121.046692 10700.518555 121.050903 7172.425293 121.06488 1618877.5 121.082787 10645.977539 122.068207 24153.501953 135.236649 2066.168945 146.006134 2160.620117 159.96907 4711.81543 224.127625 10344.820312 224.147476 3568.340332 224.211945 65444.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016343794 PEPMASS=224.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C)(C)C(=O)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-12(2,11(14)15)13-8-9-4-6-10(16-3)7-5-9/h4-7,13H,8H2,1-3H3,(H,14,15) INCHIAUX=MDEKRDNIWYQCHF-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343794 SCANS=767 50.01606 2350.291016 54.264481 1937.874512 55.974312 1873.623901 56.47847 1884.10791 75.72718 2016.546875 77.524559 1827.721069 78.047157 8016.453125 80.96357 2282.073975 88.06678 1972.157227 91.054459 7391.421875 92.549911 4365.85498 95.049652 5306.392578 97.076576 5576.388672 106.041893 2345.196045 121.027527 3442.374756 121.030434 2663.903076 121.041389 8794.164062 121.046669 22223.050781 121.050758 20329.664062 121.064857 3661929.5 121.079376 19293.71875 121.083183 27585.761719 121.087883 7754.504395 121.098259 3460.821777 122.068092 11749.208984 134.026413 2682.739014 153.054626 2532.87085 158.576553 2318.696289 166.123123 2213.41748 219.905472 2390.974121 224.128204 5544.336914 224.212753 12976.177734 224.23288 1998.224976 END IONS BEGIN IONS TITLE=CCMSLIB00016343795 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC2(C(=O)O)CCCC2)cc1 INCHI=InChI=1S/C14H19NO3/c1-18-12-6-4-11(5-7-12)10-15-14(13(16)17)8-2-3-9-14/h4-7,15H,2-3,8-10H2,1H3,(H,16,17) INCHIAUX=MACYGABUHSDGKZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343795 SCANS=768 51.94178 3303.261475 52.031609 4112.29248 63.023529 3289.206787 67.570374 3568.356445 72.045357 5399.974121 72.081528 6329.890137 76.111847 3872.216309 78.047089 11603.102539 86.475327 3765.35498 91.054802 13060.472656 92.548721 9974.079102 92.554703 6665.094238 95.049332 7050.125977 114.084213 7720.518555 114.091499 76408.820312 115.094803 7153.861816 115.927467 3995.740723 117.102707 4533.996094 120.425797 4684.292969 121.046547 40292.0 121.050751 30404.896484 121.064857 6103396.0 121.079353 37611.597656 121.082947 44284.523438 121.088516 14280.455078 122.607491 4315.166504 131.117767 190540.40625 131.127869 6016.446289 132.12117 6339.243652 159.112732 5976.259277 191.125931 11169.202148 210.498276 4449.450684 250.140289 7352.016113 250.162933 85069.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016343796 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC2(C(=O)O)CCCC2)cc1 INCHI=InChI=1S/C14H19NO3/c1-18-12-6-4-11(5-7-12)10-15-14(13(16)17)8-2-3-9-14/h4-7,15H,2-3,8-10H2,1H3,(H,16,17) INCHIAUX=MACYGABUHSDGKZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343796 SCANS=769 51.0238 23815.283203 52.031898 22883.728516 60.668098 22824.845703 78.047089 89116.085938 80.023323 22174.470703 91.054771 74055.546875 92.550827 94652.914062 95.049454 71058.640625 114.091957 29805.986328 121.030762 42775.988281 121.04142 113316.148438 121.046516 272956.625 121.050713 193319.546875 121.064842 38653228.0 121.079353 236001.875 121.082993 283266.21875 125.077148 25159.798828 131.117065 40547.425781 142.481155 26747.794922 250.163498 48894.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016343797 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC2(C(=O)O)CCCC2)cc1 INCHI=InChI=1S/C14H19NO3/c1-18-12-6-4-11(5-7-12)10-15-14(13(16)17)8-2-3-9-14/h4-7,15H,2-3,8-10H2,1H3,(H,16,17) INCHIAUX=MACYGABUHSDGKZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343797 SCANS=770 51.023941 20546.126953 52.031651 14379.234375 52.183708 9026.960938 54.123909 8180.052246 75.027031 12795.873047 78.04689 51204.855469 90.046989 10437.241211 91.054741 44179.925781 92.553139 22682.708984 95.049477 27589.246094 97.076424 45349.078125 106.041733 17351.564453 109.076637 25079.681641 114.091583 18812.458984 121.025192 26019.570312 121.041344 58183.160156 121.0467 139954.28125 121.050751 140570.671875 121.064873 22586328.0 121.079399 117573.570312 121.08313 153895.734375 121.088203 44662.207031 121.093697 37500.003906 121.09832 21962.142578 123.070572 9705.056641 131.117279 21239.535156 159.112473 42890.777344 173.12822 20282.830078 186.185196 16550.015625 239.959274 9058.561523 250.143265 21774.611328 250.227142 156311.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343798 PEPMASS=198.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCS)cc1 INCHI=InChI=1S/C10H15NOS/c1-12-10-4-2-9(3-5-10)8-11-6-7-13/h2-5,11,13H,6-8H2,1H3 INCHIAUX=OSLUVZRAGRXLIS-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343798 SCANS=771 50.714031 21500.839844 55.053162 23577.539062 55.0555 57781.382812 57.205921 18465.699219 57.430328 22936.798828 60.045292 35748.941406 60.662579 21576.591797 61.766819 21825.634766 64.290283 22232.478516 72.044991 316153.375 72.077667 48544.390625 72.081444 522684.375 79.989822 21679.794922 85.076553 2200848.0 92.549622 114833.898438 97.076714 61746.769531 114.091476 3976801.5 121.046516 81952.976562 121.064827 11374863.0 121.082779 74619.585938 122.068207 340468.84375 123.070793 407495.625 127.086739 72330.882812 129.207428 27422.994141 137.107208 336347.84375 139.122742 6455546.0 156.149368 461063.5 163.989624 27820.28125 180.149323 176727.1875 196.820236 36544.332031 198.082092 40577.179688 198.087845 60453.207031 198.099762 116142.390625 198.110367 182589.109375 198.121735 615013.3125 198.129318 458311.96875 198.159805 85253144.0 198.190094 517487.0625 198.197861 661570.875 198.208801 218623.671875 198.219971 103508.21875 198.229721 53839.710938 198.242645 46300.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016343799 PEPMASS=198.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCS)cc1 INCHI=InChI=1S/C10H15NOS/c1-12-10-4-2-9(3-5-10)8-11-6-7-13/h2-5,11,13H,6-8H2,1H3 INCHIAUX=OSLUVZRAGRXLIS-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343799 SCANS=772 50.01619 208040.890625 51.02404 257477.8125 51.350719 139503.390625 52.031769 374764.0625 55.826241 170843.625 57.3908 135864.21875 72.081467 373483.46875 73.964287 187935.703125 77.039513 603356.0 78.046806 1407311.625 85.076477 1120389.625 90.046494 246030.421875 91.05455 1144701.375 92.550217 576029.1875 95.049599 718629.125 105.045013 262898.28125 106.041618 567738.25 110.346153 193564.578125 114.091537 2040650.875 121.03038 700893.9375 121.036346 948650.5625 121.041367 1194198.25 121.046577 3917261.5 121.050774 2623162.25 121.06488 587392832.0 121.079269 3464793.0 121.083076 3747839.0 121.088379 1490581.875 121.104561 590123.5625 122.068283 618328.6875 123.070717 910398.0625 137.107452 345525.84375 139.12265 3684141.0 156.148834 248314.3125 198.096527 201525.25 198.159851 44032356.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343800 PEPMASS=198.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCS)cc1 INCHI=InChI=1S/C10H15NOS/c1-12-10-4-2-9(3-5-10)8-11-6-7-13/h2-5,11,13H,6-8H2,1H3 INCHIAUX=OSLUVZRAGRXLIS-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:4943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343800 SCANS=773 51.467541 1320.778809 57.920071 1462.592773 75.026939 11955.123047 78.103287 1739.803955 80.368393 1802.824097 83.320534 1784.355835 85.842102 1734.286011 91.054893 4853.445801 92.053146 9476.801758 92.550407 1972.945679 107.049278 29731.283203 121.064903 359769.28125 127.687851 1950.952026 154.956848 1734.850464 159.149475 3084.469727 159.185745 6404.797363 166.062012 2246.701904 167.070251 9814.623047 168.078049 6144.899902 169.150696 2199.63208 171.165924 4032.604736 198.094833 9735.788086 198.111603 3079.691895 198.127777 3026.657227 198.160873 10404.473633 198.185318 7921.336914 198.221054 11601.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343801 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CS)C(=O)O)cc1 INCHI=InChI=1S/C11H15NO3S/c1-15-9-4-2-8(3-5-9)6-12-10(7-16)11(13)14/h2-5,10,12,16H,6-7H2,1H3,(H,13,14) INCHIAUX=DMNGECSBKZDBJE-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343801 SCANS=774 52.537231 76068.164062 60.364861 87047.125 61.058762 82836.460938 61.56617 95792.09375 65.610069 100213.789062 76.43457 103075.304688 78.047256 314008.53125 78.90416 109153.125 91.054581 379410.125 92.551224 711124.875 95.049553 307930.53125 119.8367 103558.601562 121.030693 220894.34375 121.046547 906369.5625 121.050903 479113.40625 121.064903 121390776.0 121.083031 763234.3125 121.093338 184404.28125 242.064285 138721.25 242.282593 609112.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343802 PEPMASS=195.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCN)cc1 INCHI=InChI=1S/C11H18N2O/c1-14-11-5-3-10(4-6-11)9-13-8-2-7-12/h3-6,13H,2,7-9,12H2,1H3 INCHIAUX=GOPCLQUKFLLWCG-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343802 SCANS=775 51.024021 209377.28125 52.03167 195326.03125 58.469479 132079.4375 78.047234 733633.375 91.054733 398917.5625 92.553619 156891.453125 95.049347 246219.21875 113.221916 161512.625 118.064728 168169.09375 121.024834 253998.015625 121.046501 2231050.75 121.050743 1238578.0 121.064857 312255296.0 121.079247 2073894.125 121.082977 2102135.75 121.088417 727911.375 121.103127 191201.1875 163.122421 617551.9375 164.500198 167256.6875 195.130737 331532.15625 195.148911 8093593.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343803 PEPMASS=323.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(OC)cc1)C(=O)O)NC INCHI=InChI=1S/C16H26N4O3/c1-17-16(18-2)19-10-4-5-14(15(21)22)20-11-12-6-8-13(23-3)9-7-12/h6-9,14,20H,4-5,10-11H2,1-3H3,(H,21,22)(H2,17,18,19)/t14-/m0/s1 INCHIAUX=BQMFURAJGQCASG-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343803 SCANS=776 50.051559 71889.59375 51.02396 115687.070312 52.031681 79905.039062 55.348991 84578.289062 60.666351 93553.867188 61.13345 77802.179688 63.02367 92630.867188 63.309231 69305.078125 63.70649 93406.773438 70.065918 798566.3125 71.060966 510592.03125 72.068817 117331.882812 72.081619 193468.9375 74.855827 85811.1875 77.039299 102654.695312 78.047127 313430.25 80.678963 83102.070312 80.800346 196171.421875 87.079597 175995.953125 88.08168 176151.53125 88.087463 14682300.0 90.460999 87568.40625 90.466568 86141.960938 91.054573 157431.984375 92.547523 101231.804688 92.552803 214460.234375 97.076591 231644.015625 98.060471 122105.65625 99.953209 92123.078125 105.408989 91207.5 106.041634 179911.5 114.055443 191622.296875 114.103157 231723.0625 115.11055 1877429.125 115.118141 135065.25 116.070763 1609675.625 121.031151 182725.34375 121.041519 360901.75 121.046593 984801.9375 121.050972 812549.0 121.064911 137335520.0 121.083099 830539.3125 121.093353 136225.84375 121.103371 129003.164062 140.118057 289982.4375 141.102066 648379.5 142.13353 796822.8125 147.100113 170587.0 158.09314 103273.6875 158.128616 12898889.0 166.122131 690477.875 186.12323 1125226.0 192.138504 360416.6875 202.142319 3451181.25 208.143463 469394.0625 217.134705 184620.796875 223.771317 95023.328125 233.128006 130763.328125 234.160324 581316.5625 236.128006 869965.1875 237.253021 103445.398438 253.154434 188280.53125 278.149353 3690227.5 278.183929 289095.3125 279.217316 984284.25 305.196198 269571.09375 306.181274 772926.875 323.127563 490304.59375 323.207275 77510008.0 323.268402 344229.03125 323.286957 523456.46875 341.248016 111639.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016343804 PEPMASS=345.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(OC)cc1)C(=O)O)NC INCHI=InChI=1S/C16H26N4O3/c1-17-16(18-2)19-10-4-5-14(15(21)22)20-11-12-6-8-13(23-3)9-7-12/h6-9,14,20H,4-5,10-11H2,1-3H3,(H,21,22)(H2,17,18,19)/t14-/m0/s1 INCHIAUX=BQMFURAJGQCASG-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343804 SCANS=777 58.254749 1754.948608 80.965843 2511.421143 91.225037 2465.133301 92.047432 7189.550781 92.549911 14342.308594 93.042458 6843.041016 110.069008 3139.917725 121.06485 486108.0625 122.068237 43261.605469 131.118439 5089.589844 135.052429 4195.353027 135.080734 11905.02832 136.036682 39131.871094 136.084122 4209.105957 137.068604 7783.090332 138.052383 9186.388672 163.047485 8656.974609 177.898895 2911.240234 180.110519 5874.989258 182.093811 8910.632812 190.09465 28365.398438 200.104507 3154.564941 206.113968 10603.757812 207.12114 5189.399414 208.105133 9215.375977 212.104553 5382.395996 224.115601 7200.363281 225.352356 2881.912598 226.082916 3383.853516 230.114746 23576.771484 257.125458 233131.71875 258.109589 449799.0625 269.173065 7336.079102 275.13562 7399.713379 282.12085 9160.640625 283.104462 6021.276855 300.131256 221201.140625 327.178375 209720.46875 328.162384 17565.960938 345.188995 315817.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343805 PEPMASS=323.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(OC)cc1 INCHI=InChI=1S/C16H26N4O3/c1-18-16(19-10-4-5-14(17)15(21)22)20(2)11-12-6-8-13(23-3)9-7-12/h6-9,14H,4-5,10-11,17H2,1-3H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=LVBLUWWRXLXOLR-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343805 SCANS=778 50.051559 71889.59375 51.02396 115687.070312 52.031681 79905.039062 55.348991 84578.289062 60.666351 93553.867188 61.13345 77802.179688 63.02367 92630.867188 63.309231 69305.078125 63.70649 93406.773438 70.065918 798566.3125 71.060966 510592.03125 72.068817 117331.882812 72.081619 193468.9375 74.855827 85811.1875 77.039299 102654.695312 78.047127 313430.25 80.678963 83102.070312 80.800346 196171.421875 87.079597 175995.953125 88.08168 176151.53125 88.087463 14682300.0 90.460999 87568.40625 90.466568 86141.960938 91.054573 157431.984375 92.547523 101231.804688 92.552803 214460.234375 97.076591 231644.015625 98.060471 122105.65625 99.953209 92123.078125 105.408989 91207.5 106.041634 179911.5 114.055443 191622.296875 114.103157 231723.0625 115.11055 1877429.125 115.118141 135065.25 116.070763 1609675.625 121.031151 182725.34375 121.041519 360901.75 121.046593 984801.9375 121.050972 812549.0 121.064911 137335520.0 121.083099 830539.3125 121.093353 136225.84375 121.103371 129003.164062 140.118057 289982.4375 141.102066 648379.5 142.13353 796822.8125 147.100113 170587.0 158.09314 103273.6875 158.128616 12898889.0 166.122131 690477.875 186.12323 1125226.0 192.138504 360416.6875 202.142319 3451181.25 208.143463 469394.0625 217.134705 184620.796875 223.771317 95023.328125 233.128006 130763.328125 234.160324 581316.5625 236.128006 869965.1875 237.253021 103445.398438 253.154434 188280.53125 278.149353 3690227.5 278.183929 289095.3125 279.217316 984284.25 305.196198 269571.09375 306.181274 772926.875 323.127563 490304.59375 323.207275 77510008.0 323.268402 344229.03125 323.286957 523456.46875 341.248016 111639.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016343806 PEPMASS=345.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(OC)cc1 INCHI=InChI=1S/C16H26N4O3/c1-18-16(19-10-4-5-14(17)15(21)22)20(2)11-12-6-8-13(23-3)9-7-12/h6-9,14H,4-5,10-11,17H2,1-3H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=LVBLUWWRXLXOLR-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343806 SCANS=779 58.254749 1754.948608 80.965843 2511.421143 91.225037 2465.133301 92.047432 7189.550781 92.549911 14342.308594 93.042458 6843.041016 110.069008 3139.917725 121.06485 486108.0625 122.068237 43261.605469 131.118439 5089.589844 135.052429 4195.353027 135.080734 11905.02832 136.036682 39131.871094 136.084122 4209.105957 137.068604 7783.090332 138.052383 9186.388672 163.047485 8656.974609 177.898895 2911.240234 180.110519 5874.989258 182.093811 8910.632812 190.09465 28365.398438 200.104507 3154.564941 206.113968 10603.757812 207.12114 5189.399414 208.105133 9215.375977 212.104553 5382.395996 224.115601 7200.363281 225.352356 2881.912598 226.082916 3383.853516 230.114746 23576.771484 257.125458 233131.71875 258.109589 449799.0625 269.173065 7336.079102 275.13562 7399.713379 282.12085 9160.640625 283.104462 6021.276855 300.131256 221201.140625 327.178375 209720.46875 328.162384 17565.960938 345.188995 315817.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343807 PEPMASS=371.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H22N2O6S/c1-24-11-4-2-10(3-5-11)8-17-12(15(20)21)6-7-14(19)18-13(9-25)16(22)23/h2-5,12-13,17,25H,6-9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=DFWQNGGMVGNSFF-STQMWFEESA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343807 SCANS=780 50.016048 2853.916504 52.031769 3184.821289 61.806702 2982.45874 73.716309 3255.23999 76.287407 3639.742676 77.039581 4056.736816 78.047142 14802.366211 90.046783 3947.90625 91.054604 8373.032227 92.553001 19220.009766 95.049454 10170.869141 106.041801 4366.88916 114.0914 8457.514648 121.026123 8170.977051 121.03627 8150.177734 121.046593 42794.367188 121.050819 27735.611328 121.064911 6054597.5 121.079353 35656.484375 121.083076 38808.804688 121.08857 16429.787109 121.09877 9269.495117 122.068062 44690.980469 134.027039 7060.905273 139.124512 3409.911133 187.700089 3431.913818 198.161652 3710.550049 240.171402 3982.775391 241.173965 15043.069336 245.057831 3973.89917 304.375854 3363.435303 371.127014 19009.023438 371.285767 21812.146484 375.72995 4130.333496 END IONS BEGIN IONS TITLE=CCMSLIB00016343808 PEPMASS=371.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H22N2O6S/c1-24-11-4-2-10(3-5-11)8-17-12(15(20)21)6-7-14(19)18-13(9-25)16(22)23/h2-5,12-13,17,25H,6-9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=DFWQNGGMVGNSFF-STQMWFEESA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343808 SCANS=781 54.78854 2562.762451 55.066109 2050.518066 69.414352 2624.65918 78.047234 5265.768555 90.752998 2741.393066 91.054382 4035.356201 92.553596 3026.359619 121.030907 3814.625244 121.041367 7099.222656 121.0467 16402.050781 121.050667 15880.930664 121.064873 2853201.25 121.079399 14853.930664 121.08313 21120.732422 121.08802 6393.091797 121.103683 4364.266113 126.340607 3493.463135 143.242249 2682.937744 190.264526 2801.496338 194.154114 2742.176514 242.084259 3504.376709 295.865387 2701.937988 305.062347 3150.688477 331.838867 2705.818115 353.193146 2758.387451 371.126617 29645.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016343809 PEPMASS=371.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H22N2O6S/c1-24-11-4-2-10(3-5-11)8-17-12(15(20)21)6-7-14(19)18-13(9-25)16(22)23/h2-5,12-13,17,25H,6-9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=DFWQNGGMVGNSFF-STQMWFEESA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:2041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343809 SCANS=782 58.740231 2308.740723 71.289757 1797.083008 79.878616 2411.861328 81.004593 2151.786621 90.976791 3202.44165 92.552208 2657.841309 117.404778 2333.683105 117.606239 2264.118652 121.064842 264885.875 249.093079 2602.431885 288.348785 2324.050293 308.326385 2071.765625 353.292603 2244.486328 END IONS BEGIN IONS TITLE=CCMSLIB00016343810 PEPMASS=393.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H22N2O6S/c1-24-11-4-2-10(3-5-11)8-17-12(15(20)21)6-7-14(19)18-13(9-25)16(22)23/h2-5,12-13,17,25H,6-9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=DFWQNGGMVGNSFF-STQMWFEESA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343810 SCANS=783 53.361191 2270.564941 55.07122 2032.099609 59.20694 2173.585938 68.913307 2703.279541 70.699081 2140.520752 71.982529 4778.024902 72.343224 2341.714844 85.018837 3784.993408 86.01561 2907.408936 91.054604 2412.257324 92.551483 13439.858398 121.06485 937587.25 121.082741 7544.95166 129.105072 2650.805176 144.008987 10314.094727 152.031723 26020.5 157.580383 2813.248047 170.042191 3649.51001 177.063507 5408.711426 202.186737 2623.908936 218.060608 5950.212402 221.053192 8328.818359 247.039474 45598.394531 256.024414 13919.208984 264.065948 79898.539062 264.094177 3068.634277 272.088776 207887.4375 282.148407 2620.277344 317.093872 2942.154785 348.088562 7384.606445 362.19455 2679.473389 375.0979 42430.097656 376.080902 6246.69043 393.108276 269984.15625 393.218842 4532.928223 END IONS BEGIN IONS TITLE=CCMSLIB00016343811 PEPMASS=300.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C14H21NO6/c1-21-10-4-2-9(3-5-10)6-15-11(7-16)13(19)14(20)12(18)8-17/h2-5,7,11-15,17-20H,6,8H2,1H3/t11-,12+,13+,14+/m0/s1 INCHIAUX=OCBBSDOHLUUTKA-REWJHTLYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343811 SCANS=784 52.031761 21968.513672 57.890911 18177.802734 65.610237 15827.744141 77.03949 26768.105469 78.047043 70439.867188 84.952881 15403.469727 90.722687 19037.570312 91.054703 65132.84375 92.551933 55467.03125 94.282387 16063.953125 95.0495 25915.808594 106.041817 20348.367188 121.025993 38958.140625 121.03643 38759.339844 121.041451 75617.140625 121.046593 196633.6875 121.05072 131264.3125 121.064873 28487026.0 121.0793 183564.859375 121.083 190763.65625 121.092857 31902.675781 121.098984 43379.09375 129.539551 16799.613281 131.072403 21121.373047 131.117599 37282.050781 147.067642 18351.865234 156.963882 22407.861328 162.09111 403990.125 222.111252 19082.816406 282.132324 96555.25 300.143951 233082.890625 300.325043 26268.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016343812 PEPMASS=322.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C14H21NO6/c1-21-10-4-2-9(3-5-10)6-15-11(7-16)13(19)14(20)12(18)8-17/h2-5,7,11-15,17-20H,6,8H2,1H3/t11-,12+,13+,14+/m0/s1 INCHIAUX=OCBBSDOHLUUTKA-REWJHTLYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343812 SCANS=785 52.940079 1652.539429 52.97271 1940.593628 59.48724 1913.828125 61.437988 1660.107666 64.875153 1903.702148 76.076332 2946.565674 91.697433 1838.388428 92.551102 2740.222412 97.730881 2121.196533 110.922569 1831.626831 121.064743 19484.601562 135.946609 2035.045532 142.159103 3911.211914 143.031464 54206.835938 202.083527 36690.628906 226.252426 11842.577148 232.094345 4543.657227 322.124664 8451.957031 322.320923 26147.257812 323.205994 6948.419434 END IONS BEGIN IONS TITLE=CCMSLIB00016343813 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C12H17NO3S/c1-16-10-4-2-9(3-5-10)8-13-11(6-7-17)12(14)15/h2-5,11,13,17H,6-8H2,1H3,(H,14,15)/t11-/m0/s1 INCHIAUX=XDHIQGJMHSKUJV-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343813 SCANS=786 50.016109 12982.874023 51.023899 28442.015625 52.031738 26571.109375 55.52895 10649.791016 66.070763 10532.575195 71.183151 13847.307617 77.03933 28434.875 78.046898 88983.148438 89.038597 18671.101562 91.05452 89959.039062 92.549812 41117.5625 92.555077 17360.003906 95.04953 61341.925781 102.055077 29100.904297 105.59301 15068.53125 106.041718 47237.546875 119.68718 16595.703125 120.42601 24305.123047 120.924873 17614.476562 121.036324 56733.585938 121.041229 92143.78125 121.046577 331568.1875 121.050819 219165.6875 121.064873 46438236.0 121.079269 279356.28125 121.083076 279570.5 121.088387 123756.71875 121.093658 62213.507812 121.099129 61580.621094 121.708908 26228.208984 122.067947 42115.605469 128.534348 17849.283203 135.080383 198478.1875 135.974899 15972.456055 210.075409 16428.847656 219.907318 17175.589844 245.424988 18350.037109 256.079102 28405.703125 256.103516 19107.576172 256.134674 30690.050781 256.15979 64230.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016343814 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C12H17NO3S/c1-16-10-4-2-9(3-5-10)8-13-11(6-7-17)12(14)15/h2-5,11,13,17H,6-8H2,1H3,(H,14,15)/t11-/m0/s1 INCHIAUX=XDHIQGJMHSKUJV-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343814 SCANS=787 51.023849 381538.03125 52.031689 396912.78125 55.106659 162284.4375 77.039207 432209.1875 78.046921 1195448.625 88.369881 183190.0 90.04689 326070.09375 91.054489 1285553.0 92.549507 526028.6875 92.554947 248699.140625 95.049347 816927.25 100.664207 161811.203125 106.041588 362540.40625 120.420692 241144.296875 120.428703 209576.59375 121.02755 430981.71875 121.029938 404433.34375 121.046463 3451966.75 121.050842 1930176.0 121.064888 480944000.0 121.079193 3138613.25 121.082916 3139438.75 121.088516 1183915.875 121.093674 745075.0 121.098251 394701.59375 121.105164 317102.625 121.107681 184742.078125 135.080673 574432.6875 234.404007 211323.796875 249.771332 171655.015625 256.101654 215491.9375 263.667511 167676.5 277.812592 198453.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016343815 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCc2c[nH]cn2)cc1 INCHI=InChI=1S/C14H19N3O/c1-17(8-7-13-9-15-11-16-13)10-12-3-5-14(18-2)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,16) INCHIAUX=TVESCNOSCMWVOT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343815 SCANS=788 51.12669 423616.0625 51.977581 383160.71875 52.031761 992379.4375 54.250252 366225.03125 56.276112 434619.1875 68.333183 470430.09375 77.039429 476949.53125 78.047272 1786765.875 91.054733 1254395.5 92.550629 1191126.0 95.049469 1072693.375 95.060677 475425.59375 97.076363 1041641.3125 106.04155 570205.0625 109.076347 1251477.75 121.030937 1186992.75 121.0467 6133629.5 121.050827 4838751.0 121.06485 841465856.0 121.079369 4448658.0 121.083092 4935863.5 121.093079 1048121.0625 121.104263 952563.25 124.086937 10407863.0 133.823837 553079.625 139.236908 547310.75 175.394836 664329.3125 214.112595 1034452.1875 214.133514 17714344.0 229.133087 11807040.0 246.159637 139574448.0 248.962082 533489.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343816 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCc2c[nH]cn2)cc1 INCHI=InChI=1S/C14H19N3O/c1-17(8-7-13-9-15-11-16-13)10-12-3-5-14(18-2)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,16) INCHIAUX=TVESCNOSCMWVOT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343816 SCANS=789 50.23954 188472.53125 58.948021 214259.65625 78.047089 552971.9375 91.054619 423881.78125 92.549454 540629.875 92.554893 321679.46875 94.077652 291440.09375 95.049088 325105.6875 109.076523 295084.875 112.028687 279230.96875 121.046661 1999855.75 121.050812 1707927.375 121.06488 295462592.0 121.083023 1865524.625 121.088577 923022.0 124.086838 4265479.5 127.713226 221556.828125 134.207138 255618.46875 135.135162 233062.09375 138.674332 261986.640625 143.063354 241797.28125 183.373459 295600.65625 185.64447 227285.78125 187.43515 301493.46875 214.133621 6394479.0 229.133102 4792303.5 246.159668 62256848.0 246.212509 398946.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343817 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCc2c[nH]cn2)cc1 INCHI=InChI=1S/C14H19N3O/c1-17(8-7-13-9-15-11-16-13)10-12-3-5-14(18-2)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,16) INCHIAUX=TVESCNOSCMWVOT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343817 SCANS=790 51.02388 153273.921875 52.03183 208777.328125 61.539162 134124.09375 71.767616 126584.226562 77.039337 255045.265625 78.047203 481982.75 91.054558 276857.4375 92.548317 304131.96875 92.553749 341445.375 95.049637 193543.859375 95.207558 119481.304688 96.069267 145329.203125 98.43367 131597.59375 109.076591 171458.78125 115.657944 135359.015625 116.350807 152571.015625 121.046623 1740892.75 121.050682 1296663.5 121.064827 253751680.0 121.079323 1451470.625 121.083054 1721569.0 121.088364 627660.9375 121.092888 326241.46875 121.098953 343537.90625 124.086853 3803951.75 138.103104 178288.296875 214.112473 331361.34375 214.133392 5813721.5 229.133041 3914407.5 246.159561 45636428.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343818 PEPMASS=268.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCc2c[nH]cn2)cc1 INCHI=InChI=1S/C14H19N3O/c1-17(8-7-13-9-15-11-16-13)10-12-3-5-14(18-2)6-4-12/h3-6,9,11H,7-8,10H2,1-2H3,(H,15,16) INCHIAUX=TVESCNOSCMWVOT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343818 SCANS=791 62.631222 1931.678589 63.067188 2495.667969 67.034927 4636.671387 73.389687 2144.000732 82.933907 2016.189941 92.551239 6245.42334 97.076248 2911.898193 102.05529 4830.208984 107.049438 2058.268311 109.076157 2389.331787 116.070427 7290.659668 121.064873 178275.0625 122.068031 9814.079102 131.117905 7264.356934 132.121536 3649.927979 135.070312 3197.533691 135.080399 65839.765625 138.102203 2805.119141 145.031525 5433.780762 162.057373 2665.963379 164.107285 2259.012207 222.094818 2602.515869 268.08136 5691.300781 268.095886 19580.052734 268.101532 10838.368164 268.141541 1278249.125 268.190491 5207.686035 268.200409 11921.21875 268.217377 8781.385742 268.238068 12533.996094 268.265289 3597.009033 268.297882 12707.62793 END IONS BEGIN IONS TITLE=CCMSLIB00016343819 PEPMASS=290.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C15H19N3O3/c1-18-10-16-9-12(18)7-14(15(19)20)17-8-11-3-5-13(21-2)6-4-11/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,19,20)/t14-/m0/s1 INCHIAUX=HCJWAZZXUSOBKI-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343819 SCANS=792 50.868038 5760.906738 60.48465 6788.449219 61.61129 6791.992676 65.540527 6615.000977 69.711128 5922.425293 70.994949 6857.55957 71.982803 20092.523438 72.47007 8448.735352 81.045326 12352.283203 83.061203 33579.019531 86.015373 36771.105469 90.977173 526766.125 92.551262 23404.28125 95.061256 21274.896484 96.068642 1045817.6875 97.076447 330097.09375 101.513367 8376.467773 109.076317 1145347.875 110.06369 12389.46582 110.071564 550572.375 110.07943 16026.525391 121.056503 14639.145508 121.064911 230940.390625 123.055008 17909.03125 124.068604 22551.585938 124.087021 3735366.25 125.070892 55836.882812 125.094818 1967645.25 141.065536 36590.640625 153.065704 380074.625 158.963928 328999.125 160.078476 10482.799805 167.507919 8371.375977 184.107666 26066.316406 206.858322 7096.855957 207.956985 26929.539062 221.988785 9055.961914 226.951248 72278.210938 229.133438 36777.542969 246.159714 755080.3125 272.138885 46263.289062 290.082947 21235.753906 290.149445 3531778.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343820 PEPMASS=312.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C15H19N3O3/c1-18-10-16-9-12(18)7-14(15(19)20)17-8-11-3-5-13(21-2)6-4-11/h3-6,9-10,14,17H,7-8H2,1-2H3,(H,19,20)/t14-/m0/s1 INCHIAUX=HCJWAZZXUSOBKI-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343820 SCANS=793 64.736076 2210.103271 78.031433 2500.461914 78.046837 3698.460449 81.803436 2451.927002 86.561707 2580.370605 91.054649 2780.335449 92.550041 12160.191406 96.005913 9962.018555 97.07653 4473.696289 98.578346 2445.818115 99.324593 2713.692383 104.799026 2867.211182 116.8937 2457.240967 119.057999 30002.439453 121.04657 10448.563477 121.050926 7398.687988 121.06485 1634111.875 121.082741 12020.453125 131.058121 15495.511719 146.069122 7807.012207 147.052185 4611.345215 172.057693 5594.641113 172.072968 176842.875 172.088394 2670.586914 175.047501 56619.917969 190.083527 43320.441406 210.089142 4116.770508 216.062775 590094.5 217.13266 20006.611328 234.07402 5993.006348 236.116074 4725.196289 238.107254 45785.308594 238.129288 4997.287598 239.11499 129797.140625 251.115311 5519.025391 257.089661 4905.452148 267.109802 26309.177734 280.14505 2722.12915 294.122101 3845.019287 294.218903 2910.67749 295.104736 38179.761719 312.131165 1000709.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343821 PEPMASS=212.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCSC)cc1 INCHI=InChI=1S/C11H17NOS/c1-13-11-5-3-10(4-6-11)9-12-7-8-14-2/h3-6,12H,7-9H2,1-2H3 INCHIAUX=HQPHQIVMTURORU-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343821 SCANS=794 51.023941 17331.453125 52.031731 16614.90625 66.345444 10541.979492 69.734177 11738.106445 75.027107 12219.073242 77.039589 15139.304688 78.046883 59607.636719 91.054558 36055.828125 92.551643 86180.84375 95.049629 23349.929688 105.044617 14909.368164 105.070023 45693.492188 106.041656 21711.880859 107.085991 18904.761719 117.139137 55250.511719 120.055946 13002.182617 120.422173 10433.580078 121.031319 22449.015625 121.041077 48680.234375 121.046562 167652.734375 121.05043 76063.671875 121.06485 25449492.0 121.079193 184370.25 121.083038 177001.5 121.088142 72207.375 121.10331 20922.798828 123.08033 73904.15625 133.075516 28689.138672 135.080292 1586099.125 156.166702 72659.484375 160.206543 11055.791016 170.944763 10094.099609 173.201294 10544.801758 174.195786 10853.425781 195.194168 93768.664062 212.110245 63639.113281 212.175034 30499.201172 213.204971 18312.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016343822 PEPMASS=212.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCSC)cc1 INCHI=InChI=1S/C11H17NOS/c1-13-11-5-3-10(4-6-11)9-12-7-8-14-2/h3-6,12H,7-9H2,1-2H3 INCHIAUX=HQPHQIVMTURORU-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343822 SCANS=795 50.53624 2522.934326 51.02388 2534.89917 53.328121 2642.754639 66.946167 2556.008301 71.916573 2551.037109 73.926613 2485.088135 77.038963 4685.374512 78.047119 10893.300781 91.054688 8194.636719 92.547127 2928.781006 92.552383 12264.975586 95.049522 8833.597656 105.044968 3312.896484 108.141373 3592.909424 121.026123 4839.70166 121.036278 6739.208496 121.046501 34793.441406 121.050751 23318.691406 121.064857 4773528.0 121.079361 28044.558594 121.082977 30410.853516 121.088547 14383.980469 121.098633 4867.279297 129.48024 3902.645752 135.043274 3886.931396 135.080307 41311.027344 136.07605 3530.062988 166.120911 3226.26709 206.523193 2966.60498 212.111267 3042.224365 212.142334 4757.877441 212.174866 17957.628906 213.39769 2966.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016343823 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCNC(C)=O)cc1 INCHI=InChI=1S/C14H22N2O2/c1-12(17)16-10-4-3-9-15-11-13-5-7-14(18-2)8-6-13/h5-8,15H,3-4,9-11H2,1-2H3,(H,16,17) INCHIAUX=AMFPZFOUVRTBTP-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343823 SCANS=796 52.031712 168426.421875 54.656059 143874.296875 56.402088 137794.515625 59.03413 151755.765625 66.94381 178612.984375 68.361122 161813.796875 69.934731 164069.09375 70.065651 193924.53125 77.039551 227635.953125 78.047333 655770.875 88.661018 213646.46875 89.037987 199827.0 91.054779 388196.40625 92.552773 479525.71875 106.041924 268685.78125 112.076408 249415.40625 121.025833 340499.875 121.036232 408834.75 121.041412 905058.6875 121.046654 2309931.75 121.050667 1575569.625 121.064873 359305920.0 121.079292 2326239.25 121.083076 2485785.75 121.088341 712439.3125 121.098953 468192.625 122.067902 1875505.375 147.637604 204651.828125 210.7957 252351.171875 251.174927 22164148.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343824 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCNC(C)=O)cc1 INCHI=InChI=1S/C14H22N2O2/c1-12(17)16-10-4-3-9-15-11-13-5-7-14(18-2)8-6-13/h5-8,15H,3-4,9-11H2,1-2H3,(H,16,17) INCHIAUX=AMFPZFOUVRTBTP-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343824 SCANS=797 51.023998 48923.675781 52.705528 42707.855469 73.307953 43755.082031 78.047211 185098.390625 86.60984 48340.195312 91.05452 91392.953125 92.549538 114783.671875 92.554688 51541.640625 99.85675 55330.066406 106.041611 115436.765625 112.076073 77491.445312 121.036301 108519.679688 121.041443 219440.5 121.046677 563659.125 121.050728 414404.46875 121.064873 84908784.0 121.079353 487026.09375 121.083138 562653.6875 121.088509 197152.34375 121.09285 86632.226562 121.099388 79403.40625 251.174927 6227995.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343825 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCO)cc1 INCHI=InChI=1S/C11H17NO2/c1-14-11-5-3-10(4-6-11)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3 INCHIAUX=CUWZGYOFFQYIKV-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343825 SCANS=798 50.01609 7641.431641 51.023949 11879.103516 52.031841 9820.871094 61.011429 22284.929688 61.620079 3597.516113 63.024132 4055.237549 76.643944 4616.629883 76.84716 4033.709229 77.039261 7584.571289 78.046783 50538.171875 82.592743 4685.271973 88.021973 16254.979492 90.046989 10267.175781 91.054527 30529.904297 92.54834 9450.448242 92.553917 7822.234863 95.049454 20127.339844 97.076538 12123.246094 105.044456 5874.792969 106.041908 12215.232422 107.049133 9519.755859 109.064713 34960.078125 109.076759 7281.462402 121.020782 9811.649414 121.030693 29804.003906 121.041367 49996.519531 121.04657 125731.53125 121.050751 118688.28125 121.064857 20290670.0 121.079376 106924.445312 121.083069 138589.140625 121.088478 48680.113281 121.093658 31639.527344 121.104263 30278.441406 136.06749 11366.658203 136.075516 646064.3125 138.568054 6331.66748 148.07637 8049.202148 149.082855 8769.988281 151.075317 20490.333984 153.036621 314261.875 169.168808 6131.725098 178.086243 11302.836914 179.052856 6696.234863 194.154358 5997.501465 196.059906 10538.945312 196.078857 584648.9375 196.132538 105232.710938 196.180756 44332.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016343826 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCO)cc1 INCHI=InChI=1S/C11H17NO2/c1-14-11-5-3-10(4-6-11)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3 INCHIAUX=CUWZGYOFFQYIKV-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343826 SCANS=799 51.023979 6032.814941 63.982841 5171.086426 78.047241 23817.705078 90.047333 7648.859863 91.054817 18180.939453 95.049713 10644.625 97.076523 48194.796875 109.076279 41464.148438 120.423927 10267.422852 121.036186 11825.238281 121.046623 67832.460938 121.050743 51617.0 121.064888 10317995.0 121.07933 63788.164062 121.083008 71363.101562 121.088341 27427.554688 121.098328 10994.842773 121.711411 9754.06543 126.102699 35436.882812 136.075958 36195.640625 151.075287 49690.40625 153.036407 6709.785156 196.079742 28952.398438 196.132843 105218.578125 196.180481 199409.71875 209.813538 6524.923828 212.727722 6244.217773 END IONS BEGIN IONS TITLE=CCMSLIB00016343827 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCO)cc1 INCHI=InChI=1S/C11H17NO2/c1-14-11-5-3-10(4-6-11)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3 INCHIAUX=CUWZGYOFFQYIKV-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343827 SCANS=800 51.023819 103197.335938 52.0317 140573.265625 55.829571 56026.089844 57.38895 52915.992188 57.768951 55131.464844 58.261299 54987.929688 63.023781 63326.90625 67.688004 56970.097656 77.039383 102121.46875 78.046883 317361.34375 91.054466 234312.75 92.553436 189659.15625 95.049339 137538.078125 97.076439 76291.976562 105.044937 64371.476562 106.041451 116919.539062 109.064743 94144.820312 109.076683 82862.921875 121.030632 265383.96875 121.041344 455584.96875 121.046593 1076728.375 121.050774 885630.4375 121.06488 181975136.0 121.07933 1089270.875 121.083054 1333334.875 121.088226 370188.0625 121.093727 271800.5625 121.104408 303057.625 121.710274 77500.007812 136.075684 1409964.25 153.036682 583432.0 154.764206 65617.289062 196.078644 1429646.625 196.132675 859719.6875 196.180786 260469.953125 214.110992 65425.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016343828 PEPMASS=209.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCN)cc1 INCHI=InChI=1S/C12H20N2O/c1-15-12-6-4-11(5-7-12)10-14-9-3-2-8-13/h4-7,14H,2-3,8-10,13H2,1H3 INCHIAUX=BRTGYDCMBRQALO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343828 SCANS=801 50.542519 1551.962402 51.474979 1615.618164 55.055 3249.660156 59.33223 1783.026855 64.194023 1711.000977 69.526688 2029.098511 72.081421 10227.452148 74.097198 12842.910156 79.499046 2052.256836 90.339668 2149.749756 92.026222 2304.262939 92.55101 2623.548096 93.057968 3965.251709 94.041908 3509.469971 101.107651 236972.765625 101.114487 5200.756348 104.049828 1986.980347 108.057228 28683.400391 108.751419 1825.361938 109.064774 12105.016602 120.044647 2372.364258 121.052406 27952.810547 121.064842 336155.4375 122.068008 9910.084961 136.047485 4030.371582 136.053894 7233.930176 136.058853 6192.69873 136.075516 1321682.5 136.097275 8692.722656 136.102905 3236.834473 161.568619 2183.024414 182.182114 4821.581543 209.164536 27176.585938 209.184372 2175.763672 209.193771 4675.032715 END IONS BEGIN IONS TITLE=CCMSLIB00016343829 PEPMASS=209.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCN)cc1 INCHI=InChI=1S/C12H20N2O/c1-15-12-6-4-11(5-7-12)10-14-9-3-2-8-13/h4-7,14H,2-3,8-10,13H2,1H3 INCHIAUX=BRTGYDCMBRQALO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343829 SCANS=802 51.54216 99875.773438 53.23642 121122.382812 57.874882 107169.664062 68.817131 128012.203125 70.065819 141573.53125 72.081459 4211625.5 74.162903 123193.703125 78.04718 367321.1875 83.386337 145644.3125 83.814346 118922.34375 92.549141 667439.875 92.555397 343397.625 121.046539 1211594.375 121.050507 747275.625 121.064873 193711776.0 121.079292 1320423.125 121.082916 1473690.875 121.088478 483905.53125 121.099098 289895.46875 192.138123 1818118.25 209.164505 8056577.0 209.184769 176647.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016343830 PEPMASS=209.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCN)cc1 INCHI=InChI=1S/C12H20N2O/c1-15-12-6-4-11(5-7-12)10-14-9-3-2-8-13/h4-7,14H,2-3,8-10,13H2,1H3 INCHIAUX=BRTGYDCMBRQALO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343830 SCANS=803 53.026058 1402.049805 72.081497 22844.941406 82.147133 1779.667847 95.8256 1823.071899 101.107819 3397.914795 121.064857 989304.0 121.082809 7487.800293 122.06823 3694.296387 134.613937 2616.133789 136.075577 14628.514648 192.138062 8474.569336 199.592667 1727.76062 203.013428 1786.221924 209.16481 38123.433594 209.181854 1685.737061 END IONS BEGIN IONS TITLE=CCMSLIB00016343831 PEPMASS=282.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(OC)cc1)C(=O)O INCHI=InChI=1S/C14H19NO3S/c1-3-8-19-10-13(14(16)17)15-9-11-4-6-12(18-2)7-5-11/h3-7,13,15H,1,8-10H2,2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=ORJSIAICXWISGJ-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343831 SCANS=804 50.857368 91936.914062 51.024059 167855.984375 51.224018 83239.578125 52.69762 94704.0 55.1992 75062.679688 56.019699 85171.148438 56.36998 79381.492188 77.038933 142770.734375 78.046783 538869.125 91.054649 495805.625 92.551933 410904.21875 95.049591 257406.34375 116.887703 126338.914062 121.025726 181244.75 121.041359 425696.5 121.046593 1269695.625 121.050743 1098138.5 121.064842 190688080.0 121.079376 1005147.6875 121.083031 1329201.125 121.088371 521064.28125 121.092934 196268.625 121.099037 247967.203125 121.10849 180373.859375 211.263962 116029.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016343832 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(OC)cc1)C(=O)O INCHI=InChI=1S/C14H19NO3S/c1-3-8-19-10-13(14(16)17)15-9-11-4-6-12(18-2)7-5-11/h3-7,13,15H,1,8-10H2,2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=ORJSIAICXWISGJ-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343832 SCANS=805 50.016029 42734.433594 51.02388 98935.773438 52.031799 105911.132812 73.482597 47664.695312 78.046783 310048.9375 91.054626 273025.125 92.55275 66946.9375 95.049263 142870.40625 106.041351 131325.34375 121.025757 93963.554688 121.036301 186604.953125 121.041382 239521.0 121.0466 776511.75 121.050743 599221.5625 121.064873 119644656.0 121.079353 696520.875 121.083054 833214.625 121.088463 315175.1875 121.098984 150687.90625 122.068047 231188.625 123.070229 183858.109375 135.107483 89885.90625 160.04512 127498.484375 163.685791 64044.234375 250.091492 109984.796875 282.117493 1095360.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343833 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(OC)cc1)C(=O)O INCHI=InChI=1S/C14H19NO3S/c1-3-8-19-10-13(14(16)17)15-9-11-4-6-12(18-2)7-5-11/h3-7,13,15H,1,8-10H2,2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=ORJSIAICXWISGJ-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch5_P5_A9.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343833 SCANS=806 56.194248 1683.625244 56.84412 1629.369995 60.681141 1924.073242 62.469299 1801.693115 66.692421 1782.865723 68.839607 1763.753174 73.120232 1873.151001 88.064056 1917.813354 88.228653 2442.211182 92.552689 5117.76123 95.01088 3946.466064 96.06868 3816.521484 97.076538 2295.370117 110.021347 7019.909668 120.497421 1845.565552 121.064827 309737.1875 124.086998 9337.472656 131.11792 3906.600342 138.034576 4128.237793 138.10231 8366.411133 153.653595 2158.931641 154.062683 2272.931885 167.013504 61314.945312 242.284088 6785.296387 244.293152 3502.637207 272.072296 3367.821289 304.069275 1666.852661 304.09729 68080.757812 304.163849 15593.399414 304.284546 26871.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016343834 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13(15)16/h12,14H,3-11H2,1-2H3,(H,15,16) INCHIAUX=MFHJHZDFFGTYED-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343834 SCANS=807 55.05518 49024.25 56.050201 109247.710938 57.058208 40898.542969 57.070751 1324010.0 57.073441 92391.78125 57.551769 105936.992188 58.066021 940955.0625 58.068661 37361.496094 58.478291 41580.132812 69.555107 35199.519531 70.065842 97615.992188 71.08622 724283.125 71.564789 40599.941406 73.011208 63122.902344 75.640572 42468.851562 85.101784 1129646.875 88.04068 44643.152344 90.03743 187439.890625 90.055519 2071624.5 92.553673 91647.46875 104.053169 250943.140625 107.216476 39611.054688 170.189743 293186.125 184.171661 371293.75 184.205933 71780072.0 184.240448 515811.1875 184.250031 187366.484375 184.26973 81913.671875 196.205872 1038049.0 230.135681 70354.539062 230.149338 132255.296875 230.16272 357079.90625 230.193558 4075538.75 230.211578 60452192.0 230.249359 306782.125 230.259125 385093.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343835 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13(15)16/h12,14H,3-11H2,1-2H3,(H,15,16) INCHIAUX=MFHJHZDFFGTYED-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343835 SCANS=808 52.60487 240849.5 57.070759 4181634.0 57.551998 593575.0 58.06601 3186212.75 61.60453 269430.90625 67.354683 303968.59375 71.086151 2607817.75 82.740494 356414.75 85.101837 4004845.25 90.050339 520616.28125 90.055573 7127009.0 90.380043 299523.5625 92.55114 1061487.125 115.728653 318500.34375 145.717438 359167.40625 182.043793 357548.75 184.171631 1685331.25 184.205902 262378288.0 230.150543 708469.0625 230.163406 1762972.25 230.174561 1051235.0 230.211243 251038160.0 230.258987 1587733.0 230.271774 542725.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343836 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_decanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-8-9-12-19-16(18)20-13-10-11-14(17)15(21)22/h14H,2-13,17H2,1H3,(H,21,22)(H3,18,19,20) INCHIAUX=DHIUTBJMVLJHMO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343836 SCANS=809 53.058651 336749.1875 53.563831 360068.96875 57.071011 602691.5 60.053371 831206.875 60.056469 26490914.0 60.059132 375350.21875 60.05965 593686.6875 64.055733 693910.625 65.685806 307654.9375 66.346443 292552.3125 70.060181 527470.8125 70.065857 33900416.0 70.06897 889291.25 71.04998 470763.9375 71.086349 511349.5 72.08149 10784299.0 73.005409 333425.625 74.146492 306896.1875 76.777573 294832.8125 78.817543 787056.6875 81.344757 281899.375 84.081192 2533569.25 85.101822 371764.6875 88.076286 481286.78125 92.55069 1184581.25 97.076492 7024141.0 97.478104 298492.5625 98.060493 4053465.0 112.087196 39431924.0 113.071121 4946040.5 114.102791 64113816.0 116.070808 19858148.0 128.082169 352734.9375 130.097473 41994024.0 140.081818 2118662.75 141.06546 794847.5625 149.787933 333227.75 158.092239 71426096.0 158.190216 3696532.5 170.190033 1608575.875 210.221359 104154456.0 212.236954 147251440.0 228.232788 466450.09375 237.231476 1843434.25 238.215836 2165362.75 252.241745 878403.1875 254.257584 2224297.0 255.242935 7290997.5 256.170837 2039177.0 256.181915 1435673.25 256.226654 275600672.0 256.282074 1919948.5 256.298523 690001.1875 269.269684 7555684.0 271.285187 6732403.0 272.538177 421032.9375 297.264526 11843735.0 298.248199 10647964.0 315.13205 454812.625 315.197693 2509739.0 315.215698 1186542.375 315.274933 368957152.0 315.335632 2353890.5 315.351532 2606736.25 315.371613 892365.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343837 PEPMASS=315.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_decanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-8-9-12-19-16(18)20-13-10-11-14(17)15(21)22/h14H,2-13,17H2,1H3,(H,21,22)(H3,18,19,20) INCHIAUX=DHIUTBJMVLJHMO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343837 SCANS=810 50.148731 11810.455078 57.071098 25695.53125 57.18433 12122.425781 57.216969 11327.551758 60.05648 243914.4375 64.078018 11692.073242 67.35257 12738.607422 70.06588 340738.0625 72.081551 194577.40625 81.836014 14816.635742 84.081421 21040.037109 92.549171 27917.1875 92.554733 28763.570312 97.07653 70792.875 98.060593 34930.855469 102.569862 13051.000977 112.087227 454707.21875 112.112259 19324.714844 113.071358 46657.832031 114.102867 675939.0 114.109261 15605.59668 116.070824 205019.5 118.086594 126343.28125 129.102158 46013.230469 129.245819 16430.910156 130.097549 395763.25 134.281082 13725.414062 140.082169 32330.675781 158.059525 23440.132812 158.082352 12435.727539 158.092239 751466.1875 158.117004 35457.414062 158.190125 40930.75 170.159653 68461.765625 170.167084 39998.261719 170.190186 8721308.0 170.220184 54908.617188 210.200165 19499.380859 210.221359 1124148.375 210.242004 27604.337891 212.237106 1619157.875 238.217056 29242.611328 254.258301 25560.488281 255.24263 75998.039062 256.226776 3059633.0 257.23053 74592.5625 269.258667 111775.679688 271.2854 64503.023438 297.231812 65846.289062 297.264465 146063.71875 298.248718 121521.164062 315.188538 23454.675781 315.200043 28220.833984 315.268646 5872874.5 315.342529 20291.707031 315.34848 19076.076172 END IONS BEGIN IONS TITLE=CCMSLIB00016343838 PEPMASS=337.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-8-9-12-19-16(18)20-13-10-11-14(17)15(21)22/h14H,2-13,17H2,1H3,(H,21,22)(H3,18,19,20) INCHIAUX=DHIUTBJMVLJHMO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343838 SCANS=811 50.477409 2104.967773 72.839867 2486.490967 73.957367 2208.082031 77.415138 2611.54541 84.312698 2592.009033 92.047508 4411.739258 92.551643 19367.056641 121.026291 3115.03418 135.052383 4696.897461 136.036697 2940.218994 138.052383 80384.320312 139.055984 20870.841797 143.094406 2677.491943 146.022003 2785.302979 150.063644 3803.697754 152.079178 11967.301758 162.063553 487993.96875 163.047073 12522.538086 180.074036 374178.40625 210.221359 8420.579102 232.203186 12206.99707 241.953629 3223.205566 250.212051 16647.402344 259.213562 3592.064453 260.197571 4270.491699 275.205994 3416.623291 277.179718 4005.828125 277.22464 258155.0625 278.208374 561544.5 279.212006 47488.949219 291.250122 8014.939453 295.234833 57008.585938 296.238373 296130.59375 316.853027 3198.67041 319.246185 534917.0625 320.230804 38636.585938 337.256653 791553.5 337.343719 3832.960938 337.363129 5547.010254 END IONS BEGIN IONS TITLE=CCMSLIB00016343839 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_decanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17)18/h14,19H,2-13H2,1H3,(H,21,22)(H4,17,18,20) INCHIAUX=YSUQFWPPTSYMIZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343839 SCANS=812 53.058651 336749.1875 53.563831 360068.96875 57.071011 602691.5 60.053371 831206.875 60.056469 26490914.0 60.059132 375350.21875 60.05965 593686.6875 64.055733 693910.625 65.685806 307654.9375 66.346443 292552.3125 70.060181 527470.8125 70.065857 33900416.0 70.06897 889291.25 71.04998 470763.9375 71.086349 511349.5 72.08149 10784299.0 73.005409 333425.625 74.146492 306896.1875 76.777573 294832.8125 78.817543 787056.6875 81.344757 281899.375 84.081192 2533569.25 85.101822 371764.6875 88.076286 481286.78125 92.55069 1184581.25 97.076492 7024141.0 97.478104 298492.5625 98.060493 4053465.0 112.087196 39431924.0 113.071121 4946040.5 114.102791 64113816.0 116.070808 19858148.0 128.082169 352734.9375 130.097473 41994024.0 140.081818 2118662.75 141.06546 794847.5625 149.787933 333227.75 158.092239 71426096.0 158.190216 3696532.5 170.190033 1608575.875 210.221359 104154456.0 212.236954 147251440.0 228.232788 466450.09375 237.231476 1843434.25 238.215836 2165362.75 252.241745 878403.1875 254.257584 2224297.0 255.242935 7290997.5 256.170837 2039177.0 256.181915 1435673.25 256.226654 275600672.0 256.282074 1919948.5 256.298523 690001.1875 269.269684 7555684.0 271.285187 6732403.0 272.538177 421032.9375 297.264526 11843735.0 298.248199 10647964.0 315.13205 454812.625 315.197693 2509739.0 315.215698 1186542.375 315.274933 368957152.0 315.335632 2353890.5 315.351532 2606736.25 315.371613 892365.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343840 PEPMASS=315.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_decanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17)18/h14,19H,2-13H2,1H3,(H,21,22)(H4,17,18,20) INCHIAUX=YSUQFWPPTSYMIZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343840 SCANS=813 50.148731 11810.455078 57.071098 25695.53125 57.18433 12122.425781 57.216969 11327.551758 60.05648 243914.4375 64.078018 11692.073242 67.35257 12738.607422 70.06588 340738.0625 72.081551 194577.40625 81.836014 14816.635742 84.081421 21040.037109 92.549171 27917.1875 92.554733 28763.570312 97.07653 70792.875 98.060593 34930.855469 102.569862 13051.000977 112.087227 454707.21875 112.112259 19324.714844 113.071358 46657.832031 114.102867 675939.0 114.109261 15605.59668 116.070824 205019.5 118.086594 126343.28125 129.102158 46013.230469 129.245819 16430.910156 130.097549 395763.25 134.281082 13725.414062 140.082169 32330.675781 158.059525 23440.132812 158.082352 12435.727539 158.092239 751466.1875 158.117004 35457.414062 158.190125 40930.75 170.159653 68461.765625 170.167084 39998.261719 170.190186 8721308.0 170.220184 54908.617188 210.200165 19499.380859 210.221359 1124148.375 210.242004 27604.337891 212.237106 1619157.875 238.217056 29242.611328 254.258301 25560.488281 255.24263 75998.039062 256.226776 3059633.0 257.23053 74592.5625 269.258667 111775.679688 271.2854 64503.023438 297.231812 65846.289062 297.264465 146063.71875 298.248718 121521.164062 315.188538 23454.675781 315.200043 28220.833984 315.268646 5872874.5 315.342529 20291.707031 315.34848 19076.076172 END IONS BEGIN IONS TITLE=CCMSLIB00016343841 PEPMASS=337.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17)18/h14,19H,2-13H2,1H3,(H,21,22)(H4,17,18,20) INCHIAUX=YSUQFWPPTSYMIZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343841 SCANS=814 50.477409 2104.967773 72.839867 2486.490967 73.957367 2208.082031 77.415138 2611.54541 84.312698 2592.009033 92.047508 4411.739258 92.551643 19367.056641 121.026291 3115.03418 135.052383 4696.897461 136.036697 2940.218994 138.052383 80384.320312 139.055984 20870.841797 143.094406 2677.491943 146.022003 2785.302979 150.063644 3803.697754 152.079178 11967.301758 162.063553 487993.96875 163.047073 12522.538086 180.074036 374178.40625 210.221359 8420.579102 232.203186 12206.99707 241.953629 3223.205566 250.212051 16647.402344 259.213562 3592.064453 260.197571 4270.491699 275.205994 3416.623291 277.179718 4005.828125 277.22464 258155.0625 278.208374 561544.5 279.212006 47488.949219 291.250122 8014.939453 295.234833 57008.585938 296.238373 296130.59375 316.853027 3198.67041 319.246185 534917.0625 320.230804 38636.585938 337.256653 791553.5 337.343719 3832.960938 337.363129 5547.010254 END IONS BEGIN IONS TITLE=CCMSLIB00016343842 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-7-8-9-10-16-12(14(18)19)11-13(15)17/h12,16H,2-11H2,1H3,(H2,15,17)(H,18,19) INCHIAUX=TUQWOGGYDPLXHM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343842 SCANS=815 50.958309 35483.390625 53.544281 70777.804688 57.07077 517152.40625 57.364521 50543.167969 57.51659 39022.734375 59.325001 37118.871094 60.04525 1543315.625 67.669449 43959.769531 68.303337 74524.3125 69.070534 120212.164062 70.065964 434030.25 71.086189 696860.625 74.024437 343299.4375 77.684502 40987.378906 83.086121 157014.015625 84.08152 68185.296875 85.101791 1063551.875 86.097031 209818.859375 87.05584 85702.71875 87.100609 84876.3125 88.039864 16308579.0 88.050858 99227.820312 92.551918 140337.203125 97.101387 80989.671875 99.117073 106476.203125 100.112373 113022.453125 101.071358 174663.578125 116.034462 154457.703125 116.070992 470821.0 116.9729 46849.246094 133.060867 107928.898438 141.163742 155213.453125 158.18985 351983.09375 163.566132 45811.21875 165.137314 47928.628906 168.174728 543626.3125 184.206146 273623.9375 210.185486 565784.75 210.221359 1335165.0 210.241653 74494.617188 214.125626 55583.542969 214.179901 33851396.0 214.222687 195030.328125 214.259995 64064.847656 226.252884 805684.3125 227.211517 9588687.0 227.22876 154787.390625 227.255936 11578470.0 228.194962 146416.03125 245.211182 49503.238281 255.24292 802232.4375 256.190247 4557149.5 256.226593 2863181.25 273.155273 212681.328125 273.167145 129882.539062 273.216766 31155162.0 273.260925 8165078.0 273.326447 60868.5625 289.054443 51632.5 292.688629 55342.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016343843 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-15-12(14(18)19)11-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=CZAAJSBGTSQGGT-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343843 SCANS=816 52.66053 25014.689453 57.070709 466403.34375 60.04525 380165.125 68.549377 29154.373047 69.070778 34351.246094 70.066078 65955.390625 70.089729 25781.867188 71.086304 436445.75 74.024353 274007.46875 83.086143 63701.902344 84.045113 97327.945312 85.096588 37450.953125 85.101738 651983.8125 88.039864 6540109.5 89.043098 221703.21875 90.925423 28282.382812 92.550369 104226.726562 97.10183 41218.207031 99.11702 59484.914062 102.055283 595480.9375 108.817863 31703.246094 116.034447 488754.40625 116.07077 83462.335938 125.541496 33332.0625 134.044769 721413.9375 141.163879 87331.34375 150.805969 36769.601562 159.193802 33415.347656 168.175034 228849.890625 210.184311 85000.773438 210.221085 54965.792969 211.225082 213830.109375 214.179886 13157126.0 214.233795 52029.664062 215.18335 2138939.25 226.253036 178844.140625 227.212082 64969.5 227.255371 67706.890625 228.195572 7943699.0 228.214615 520437.09375 228.245255 38671.386719 228.258209 607578.5 256.188507 43560.796875 256.223724 59149.195312 256.246277 134369.5 257.193329 370717.1875 257.230042 476080.28125 274.138458 133409.359375 274.200012 19448854.0 274.263519 602486.4375 276.404999 42514.179688 290.704803 32606.853516 END IONS BEGIN IONS TITLE=CCMSLIB00016343844 PEPMASS=288.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=CUQGPVWDPNMQEZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343844 SCANS=817 54.557041 6205.050293 56.050579 6526.46582 57.070759 49179.679688 61.480339 5010.457031 68.110947 5909.17334 70.066063 15011.234375 71.069527 5909.252441 71.086273 47264.304688 72.053223 9169.114258 75.936607 6506.671875 79.862007 7296.841309 84.040627 4966.40918 84.044983 257189.09375 84.076218 12707.867188 84.077583 7691.563965 84.081367 423381.375 85.028877 44206.824219 85.048523 26177.855469 85.079269 13572.173828 85.084579 178754.546875 85.089371 5947.000488 85.101761 46159.847656 86.096878 7978.967285 88.022163 39619.390625 88.039948 21833.740234 92.55304 17644.451172 97.14814 5724.339844 98.060463 295267.625 98.096497 6699.151367 99.063568 29100.966797 102.055321 101909.320312 112.076172 21365.248047 113.07943 6111.67627 116.071037 39584.097656 120.011421 11248.97168 123.194656 6897.412109 130.049881 1010724.9375 130.086197 247571.640625 130.095749 12323.835938 131.015671 15339.737305 131.033951 30120.765625 131.044373 10515.537109 131.053497 213563.921875 131.063461 7023.953613 131.080307 5187.305176 131.089752 138721.921875 133.031693 11529.8125 134.026871 14259.786133 148.042786 47428.933594 148.060013 31486.212891 156.175217 7630.752441 157.79892 6403.011719 158.190247 108746.695312 159.193924 58523.042969 196.205704 36533.90625 197.209045 7416.743652 211.224487 28865.966797 214.179672 29852.460938 224.200714 338045.53125 224.23494 72753.109375 225.205231 296730.3125 225.240173 762350.4375 225.256561 14376.50293 226.588013 7135.906738 227.255356 11400.435547 228.177338 141106.921875 228.196014 84901.859375 229.198669 25981.208984 238.235779 12986.275391 242.21077 1666336.375 242.229935 99539.625 242.264313 13363.834961 243.215363 9423.469727 243.251099 36668.152344 252.250656 15112.363281 270.206268 255072.0 270.263824 123441.882812 271.209229 676681.9375 271.245178 1548794.5 271.270264 24360.775391 288.215332 3380883.5 288.271362 1038142.125 288.301239 25351.085938 288.338043 15610.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343845 PEPMASS=288.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=CUQGPVWDPNMQEZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343845 SCANS=818 57.070782 35798.703125 58.073971 8432.444336 67.801086 5860.032227 70.065842 5923.532715 71.086273 25606.390625 72.057663 6152.108398 72.08947 13335.231445 83.483017 5675.866699 84.044983 274984.6875 84.050133 12321.112305 84.076859 7617.274414 84.081383 110975.390625 85.029007 27649.171875 85.042908 8701.658203 85.048317 83018.242188 85.084641 43766.730469 85.101768 31703.279297 86.031967 6409.719727 86.105003 18834.601562 87.044594 4620.308105 92.554489 4503.930176 98.060478 269766.21875 99.057518 11883.25 99.063698 95589.570312 102.055351 40383.898438 103.058678 13592.313477 113.079369 4909.811523 116.070808 8007.931641 130.029816 10805.135742 130.049911 1793117.5 130.076752 6596.98291 130.086304 47599.523438 131.053421 830757.9375 131.089783 34494.117188 143.465591 5293.149414 148.041656 4750.253418 148.060165 6002.006836 158.190033 31144.367188 159.193619 47898.046875 159.462921 4383.516602 192.152908 4297.464355 196.205994 13884.805664 197.209747 30490.523438 211.225159 7772.900879 224.200699 154741.359375 224.237839 15104.056641 225.18457 12683.176758 225.204117 1031489.5 225.237915 165121.8125 228.178329 13762.768555 241.227905 35723.929688 242.210922 204413.875 242.231491 504420.90625 243.215164 21753.162109 243.25174 7912.572754 247.210403 8402.1875 270.206024 89703.125 270.264435 30834.757812 271.151215 21447.902344 271.163544 34392.429688 271.1828 35050.691406 271.209595 2431840.5 271.245819 333042.65625 271.270325 10695.393555 288.091522 31378.839844 288.164124 69311.4375 288.238342 2822468.5 288.272369 245785.578125 293.93396 5266.615723 END IONS BEGIN IONS TITLE=CCMSLIB00016343846 PEPMASS=287.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-9-12-17-13(15(19)20)10-11-14(16)18/h13,17H,2-12H2,1H3,(H2,16,18)(H,19,20) INCHIAUX=HQDJBIXWWIRFLG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343846 SCANS=819 50.776161 42277.820312 55.853371 41542.539062 57.070759 417738.0 67.550179 64152.097656 70.065887 67898.078125 71.08622 388539.59375 71.807114 88982.476562 75.396103 39546.21875 77.41983 45294.855469 84.044998 4308074.0 84.076134 67041.101562 84.08139 2209065.5 84.085228 35145.835938 84.086632 47780.492188 85.028976 424177.34375 85.101669 470105.53125 92.550247 69418.710938 98.060493 4260551.0 102.055298 987164.5625 112.039871 70850.554688 112.076149 103618.453125 130.02417 99684.804688 130.030014 248389.09375 130.049927 32960328.0 130.065475 140355.40625 130.070343 219094.703125 130.086319 1398653.75 158.190216 933206.8125 172.097458 53698.207031 196.205673 561851.3125 210.22084 78863.296875 224.200775 15360983.0 224.234604 2745435.5 224.260117 94490.25 226.439743 52434.21875 227.211517 138236.703125 228.195557 1205820.5 241.227127 7780254.0 242.210541 417958.3125 242.248856 127703.132812 269.257874 408278.3125 270.145325 229196.984375 270.160065 185926.0625 270.18338 532141.5625 270.206238 30666042.0 270.241882 4959366.0 270.266724 183045.234375 271.216125 66168.257812 275.890289 59242.039062 287.148285 94736.953125 287.166565 279813.09375 287.232849 36399572.0 287.26767 3416170.5 287.300018 190330.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343847 PEPMASS=287.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-9-12-17-13(15(19)20)10-11-14(16)18/h13,17H,2-12H2,1H3,(H2,16,18)(H,19,20) INCHIAUX=HQDJBIXWWIRFLG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343847 SCANS=820 55.919788 92115.609375 57.070961 318793.34375 58.47974 88424.117188 60.125259 100068.445312 67.550697 154986.71875 71.086166 260026.359375 71.806969 144761.203125 72.88179 95203.78125 72.952103 96959.226562 84.044983 4160171.25 84.081322 531237.6875 85.028831 388681.625 85.101738 487341.9375 92.55114 266292.28125 98.060463 4281029.0 102.05545 453586.90625 112.039589 135245.25 130.029892 237597.53125 130.049911 37602444.0 130.086502 328039.21875 140.590103 108134.585938 144.580551 121538.929688 158.190002 1182716.5 196.206146 453208.3125 224.200607 17671088.0 224.236938 584037.5625 241.201965 271119.875 241.227142 9957109.0 242.211182 446870.75 269.021912 131222.421875 270.206024 40656764.0 270.238373 1221360.75 287.166565 312889.90625 287.232605 50685336.0 287.261658 1275439.875 293.059265 145121.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343848 PEPMASS=309.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_decanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-9-12-17-13(15(19)20)10-11-14(16)18/h13,17H,2-12H2,1H3,(H2,16,18)(H,19,20) INCHIAUX=HQDJBIXWWIRFLG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343848 SCANS=821 72.800278 5427.969727 72.87056 5213.750488 75.001373 5865.239746 92.54808 7262.949707 92.553368 13653.689453 97.998802 5240.777344 100.493538 4977.375 120.415871 4927.966797 124.028061 10255.485352 124.03698 173414.453125 132.084106 33396.546875 152.031647 87697.039062 158.978317 5509.20166 247.214661 18239.396484 251.231186 24726.298828 263.20929 15147.511719 263.827881 6837.632812 264.192383 15962.011719 265.224823 16470.976562 291.136017 19480.833984 291.203766 2457808.75 291.271484 17652.076172 292.187653 492064.40625 307.238342 10027.392578 309.13736 17329.691406 309.214264 1512987.875 309.326691 27430.033203 333.215363 9025.266602 END IONS BEGIN IONS TITLE=CCMSLIB00016343849 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-13-11-12(14)15/h13H,2-11H2,1H3,(H,14,15) INCHIAUX=FXHYAXBIUKRLLT-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343849 SCANS=822 54.04813 61352.175781 57.06805 63125.878906 57.070759 1132118.0 60.184631 34209.835938 64.818977 28634.980469 66.58419 32070.568359 69.489571 31140.429688 71.086258 796714.25 76.035599 49070.207031 76.040024 2060996.125 76.043716 28573.654297 76.044563 48893.519531 80.123009 32564.597656 83.085854 44896.527344 83.152328 32789.316406 85.101761 947277.8125 87.135803 35968.882812 90.072304 35396.699219 102.981232 32524.615234 170.190186 14184718.0 170.220184 92082.8125 216.140274 70180.992188 216.152771 199350.046875 216.195679 30622546.0 216.229645 165237.53125 216.238831 184945.0 216.263916 54790.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016343850 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-8-9-10-13-11-12(14)15/h13H,2-11H2,1H3,(H,14,15) INCHIAUX=FXHYAXBIUKRLLT-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343850 SCANS=823 54.04821 329156.84375 57.0681 420683.75 57.07074 6411657.5 57.6661 151597.640625 71.082428 288240.1875 71.086227 4598796.0 76.035492 357960.96875 76.039993 11852633.0 76.043617 169746.265625 76.044548 284381.3125 85.101753 6012372.0 92.552811 1221586.0 113.054321 163843.046875 170.190125 70398424.0 216.140411 447642.375 216.15242 1201764.125 216.16098 991437.5 216.195602 162556032.0 216.229614 684443.6875 216.239304 1066933.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343851 PEPMASS=315.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-9-10-11-12-18-13-15(20)19-16(14(2)3)17(21)22/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=RUHSTNFBABDVIM-INIZCTEOSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343851 SCANS=824 60.056541 4543.944824 70.06591 6815.285156 72.081551 2520.417236 88.507751 1866.768921 92.551964 3057.764404 112.087463 9885.020508 114.102791 13855.869141 116.07106 3420.165039 130.09787 6549.262695 130.636551 2008.864746 143.317825 2199.736084 154.55217 2329.136963 158.092133 15796.674805 170.19014 57649.027344 184.206772 3161.76416 210.221741 20956.960938 212.237015 28626.033203 256.226715 58027.628906 303.660278 2439.476562 311.348724 2287.603027 315.213593 18327.650391 315.273224 102359.023438 315.341339 2377.648438 338.480316 2423.144043 END IONS BEGIN IONS TITLE=CCMSLIB00016343852 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-9-10-11-12-18-13-15(20)19-16(14(2)3)17(21)22/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=RUHSTNFBABDVIM-INIZCTEOSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343852 SCANS=825 50.283459 206253.71875 57.07098 565369.75 59.90173 249365.953125 60.056419 276789.9375 60.744431 214545.234375 68.164772 249568.25 70.066017 815915.6875 71.086449 279881.03125 71.135246 225787.421875 72.081467 2365007.5 83.08625 385642.53125 85.101692 302093.78125 92.554138 741966.25 112.087143 810623.5625 112.112152 296080.28125 114.102623 1672361.875 116.070839 444704.25 118.086578 3985950.5 120.305847 287723.1875 129.102066 1146212.375 130.097229 613102.25 138.008072 265936.5625 158.091858 1300633.875 158.116653 485438.9375 170.151031 574860.3125 170.15976 1564579.375 170.166611 1038405.0625 170.19017 229104992.0 170.220505 1494795.375 175.107788 300791.09375 180.628555 242227.5 210.221725 2595583.5 212.237152 3088037.0 216.196106 383406.71875 256.227112 6756553.0 269.258362 3585128.5 315.18689 813748.9375 315.263855 126584104.0 315.339966 606321.0 323.99176 301869.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016343853 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-9-10-11-12-18-13-15(20)19-16(14(2)3)17(21)22/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=RUHSTNFBABDVIM-INIZCTEOSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343853 SCANS=826 57.058109 253443.25 57.071011 483753.46875 65.385811 219791.4375 70.672432 269170.21875 71.086418 616744.4375 72.081367 2435874.0 83.08651 428824.0 85.101631 289174.53125 92.547012 493912.25 92.553459 1645905.625 97.101517 258359.875 101.974693 250701.3125 106.308456 282317.71875 118.086487 4857244.0 122.980003 263576.34375 129.101974 874229.9375 132.696976 263224.9375 143.231689 310308.6875 169.124695 380311.625 170.12616 424230.84375 170.133362 262661.53125 170.159851 1929506.625 170.166428 1467573.25 170.190186 307805120.0 170.214432 1626828.375 170.220535 2268138.75 170.22879 665122.75 170.237457 431835.75 171.266098 555714.0625 175.107269 613847.1875 216.19577 535248.4375 217.366867 351565.40625 269.258606 4323590.5 315.187408 997095.3125 315.203552 889820.5625 315.263855 160870496.0 315.339722 1213188.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343854 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19-14/h12-13,15,18H,2-11H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DZPVXNCBDZQPCI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343854 SCANS=827 50.771919 285344.1875 57.040058 311750.71875 57.071072 457826.1875 62.555611 1026808.75 62.558681 309853.28125 73.207787 327701.125 74.056824 752876.6875 80.407303 339862.0 82.053879 1125892.5 83.061012 41434892.0 83.065407 682763.875 83.789177 342740.9375 84.48011 352727.09375 88.040154 686723.1875 91.800941 368236.21875 92.551582 1410214.5 93.045219 742111.0625 95.060867 17188030.0 98.211021 329020.875 109.06356 1895451.0 110.071617 11040569.0 110.079247 621998.5625 111.05571 531775.25 112.087242 695852.625 124.07785 821984.0 124.087059 15229467.0 138.026932 394311.625 139.050461 511504.625 151.401779 347815.34375 156.077423 727711.25 156.174179 2542229.5 158.190308 2177570.5 168.174866 955036.875 170.19017 7285225.0 214.18042 740951.25 233.201279 1062155.375 249.449722 421141.3125 250.158203 1070402.5 250.173355 3088981.75 250.184479 2079129.5 250.227493 447720256.0 250.270538 3051480.75 250.281265 3513027.0 250.296432 1076975.25 251.475281 456347.0625 252.243103 35275956.0 260.211884 456458.875 269.102325 434137.03125 278.222565 3306653.5 296.232941 272144608.0 296.30304 1521976.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343855 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19-14/h12-13,15,18H,2-11H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DZPVXNCBDZQPCI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343855 SCANS=828 62.555691 337776.15625 67.941948 116105.359375 74.056976 191947.84375 82.049744 188856.609375 82.0541 291411.4375 83.060966 14064588.0 83.065376 252776.203125 83.9254 108679.875 88.039597 167350.46875 88.905548 105767.039062 92.551804 671106.625 93.045181 197440.875 95.060799 4257817.0 109.063606 500211.8125 110.064537 244524.984375 110.07151 2756845.0 111.055771 169420.671875 112.087013 156100.25 124.077873 228720.484375 124.086983 4326375.0 139.04982 341478.125 152.485458 123168.609375 156.174286 956501.625 158.190155 757234.875 168.174088 167599.796875 170.19017 2014240.125 214.180252 226083.125 216.376572 142000.6875 233.200439 273881.125 250.112823 160093.90625 250.17366 980780.75 250.184311 920084.0625 250.227356 145024064.0 250.270569 744504.1875 250.281464 1013053.8125 250.296677 352466.65625 250.311462 186787.765625 252.242981 11731647.0 278.221222 847201.375 284.321014 149624.546875 296.162476 607644.9375 296.232727 101039080.0 296.302826 572455.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016343856 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19-14/h12-13,15,18H,2-11H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DZPVXNCBDZQPCI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343856 SCANS=829 51.60347 97415.148438 57.071201 192461.46875 62.555771 406290.28125 67.9422 152536.21875 68.049973 98243.5 74.05719 262127.71875 82.054207 356867.5 83.060997 15565897.0 88.039948 254147.1875 92.548607 253686.375 93.045601 272477.375 95.054764 246680.015625 95.060837 5299043.5 107.059967 105608.273438 109.063454 515310.9375 110.071602 3775396.25 110.07933 190957.921875 111.055771 381545.25 112.087303 225321.484375 112.785919 96277.921875 122.931961 112805.351562 124.077858 160190.15625 124.08709 4702639.0 124.094147 87353.695312 124.09655 112926.015625 125.106194 113263.367188 139.050308 366328.5 156.076035 130184.789062 156.174774 968016.8125 158.190155 653474.8125 168.174393 249955.234375 170.190353 1961381.125 214.179626 326260.5 233.201141 214445.328125 250.126984 150286.640625 250.158142 334791.875 250.173096 1139570.625 250.184219 601538.125 250.227493 153124912.0 250.270218 1175244.0 250.280823 1053048.125 250.296921 367077.625 250.311493 176399.09375 252.243134 11169487.0 252.263062 247868.46875 260.213593 147589.515625 278.222015 812539.0 296.232941 97538504.0 296.302063 574887.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343857 PEPMASS=318.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-2-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19-14/h12-13,15,18H,2-11H2,1H3,(H,17,19)(H,20,21) INCHIAUX=DZPVXNCBDZQPCI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343857 SCANS=830 57.224098 2617.97583 63.4184 3076.888916 66.683601 2700.720459 72.239014 3245.234619 79.552254 5585.76709 79.556374 3366.027832 92.54866 6566.099609 92.554527 6389.722168 105.000298 4690.922852 105.042587 7318.036133 108.124733 3158.415039 110.071457 5974.547852 117.034103 4345.12793 117.042572 182899.234375 117.04937 2975.193848 132.053238 278101.71875 132.061066 4101.553223 133.037384 200579.9375 133.051773 5910.200195 133.060944 119781.078125 133.069016 2174.262695 133.071182 3329.464355 134.068741 34255.625 149.032059 4789.611816 158.190964 4725.931152 161.03212 20468.015625 166.402344 3235.425781 166.856644 2860.542236 170.189972 7365.436523 171.194183 18697.064453 172.196991 5883.352051 178.089676 4207.612793 192.171875 35335.691406 210.18306 10225.543945 214.252716 29221.802734 226.251663 3600.603516 228.17746 8897.140625 234.721939 3367.97583 236.161667 78158.859375 250.227249 13961.289062 259.234558 7698.788574 260.237366 22786.058594 262.183716 4402.644531 272.209351 52012.195312 272.23999 10819.054688 274.225098 68984.695312 290.219421 12226.347656 300.204346 129700.671875 300.231262 2043.966064 318.138336 17111.201172 318.153198 24471.410156 318.214691 3245662.0 318.291809 16963.9375 318.316132 10359.829102 332.205688 3747.606934 END IONS BEGIN IONS TITLE=CCMSLIB00016343858 PEPMASS=258.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C14H27NOS/c1-2-3-4-5-6-7-8-9-11-15-13-10-12-17-14(13)16/h13,15H,2-12H2,1H3/t13-/m0/s1 INCHIAUX=VAAYIKKNIREHDQ-ZDUSSCGKSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343858 SCANS=831 51.086819 46512.382812 54.238781 46922.640625 56.050831 452085.25 56.52314 46523.292969 57.071301 431372.25 57.547741 249989.46875 60.008202 45286.101562 60.920151 52137.398438 64.546371 83319.242188 69.071007 72481.320312 70.066307 126127.09375 71.086304 278043.96875 72.081551 350020.8125 73.011803 210630.21875 83.086258 118643.242188 85.101784 354153.84375 86.097221 134069.71875 90.032494 65798.257812 90.037727 2314740.75 92.550362 169420.109375 101.006233 453753.53125 104.053192 1826880.625 114.03801 75537.578125 116.053291 87434.015625 118.03231 596965.75 118.08696 164997.453125 121.245033 62428.847656 128.156433 59832.25 147.609253 56483.796875 156.174774 143389.984375 158.190735 149133.515625 184.205978 258196.328125 187.152451 90331.148438 196.187332 130391.851562 196.191742 74092.242188 196.205933 4605857.5 196.224304 118140.179688 198.220734 76468.640625 210.221252 323371.71875 211.225067 105332.335938 212.237335 12894192.0 230.091827 97399.09375 230.118866 115878.960938 230.132919 221677.546875 230.145615 690450.4375 230.155609 549080.0625 230.193497 92514176.0 230.231674 514591.65625 230.240967 627995.0625 230.255478 175869.734375 230.281998 118159.929688 240.177826 1122413.125 258.188416 28802762.0 258.242767 10773114.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343859 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H33NO2/c1-4-6-7-8-9-10-11-12-13-17-15(16(18)19)14(3)5-2/h14-15,17H,4-13H2,1-3H3,(H,18,19)/t14-,15-/m0/s1 INCHIAUX=ZILTXKYCRUJOML-GJZGRUSLSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343859 SCANS=832 56.56218 357449.71875 57.068501 125385.539062 57.070759 677955.0625 57.073101 120637.171875 64.160431 83131.859375 67.812683 79365.210938 68.063728 205570.640625 69.070572 540996.9375 70.066628 88934.945312 71.08622 401555.34375 71.524384 89254.070312 85.10154 516755.15625 86.097 4257075.0 86.360298 120417.515625 86.813766 104518.023438 92.547752 242071.59375 92.554008 365318.1875 100.112488 1613179.5 132.101807 816296.1875 156.175079 170310.703125 158.189697 575481.5 168.174881 178522.8125 170.190277 247056.1875 184.205841 381812.03125 198.221603 206036.015625 213.19603 269041.09375 224.621689 159174.015625 226.206345 1016260.5625 226.252686 158756064.0 226.288589 651362.4375 226.299606 1085001.625 226.339005 166129.046875 227.211624 537611.375 227.899292 158639.65625 231.213394 161570.90625 244.208862 301854.0 272.198456 613584.1875 272.210022 732128.25 272.258087 108271944.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343860 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H33NO2/c1-4-6-7-8-9-10-11-12-13-17-15(16(18)19)14(3)5-2/h14-15,17H,4-13H2,1-3H3,(H,18,19)/t14-,15-/m0/s1 INCHIAUX=ZILTXKYCRUJOML-GJZGRUSLSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343860 SCANS=833 56.56218 10280.702148 57.070839 15878.18457 68.063454 5592.518555 69.07058 15998.893555 70.06617 3304.14624 71.086349 9088.720703 77.754143 3138.04248 79.740143 3332.152344 83.085838 3580.00415 85.101837 16945.166016 86.097023 116677.929688 90.840179 3719.256836 92.548401 9300.411133 92.554459 8924.268555 100.112457 57954.070312 104.05307 11636.349609 132.101898 18904.498047 136.360794 3716.505859 144.647263 3969.385742 156.175156 7387.943359 158.189804 14522.894531 158.202393 3717.542725 170.190033 9997.977539 184.206482 7373.009766 198.222122 8242.507812 210.219864 4341.337891 212.237152 4422.333496 226.206863 20720.341797 226.216034 48739.578125 226.25267 4413480.5 226.288559 19827.894531 226.29953 30841.730469 244.208847 58939.230469 254.210403 10615.898438 254.249115 7488.595215 272.205658 87592.859375 272.258026 3188839.0 272.319763 20703.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016343861 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-11-14-18-15(16(19)20)12-9-10-13-17/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=HIGPMKIRXBGYKZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343861 SCANS=834 53.985741 13797.456055 54.276291 11984.404297 57.07098 70500.65625 67.054909 16949.027344 70.065804 86682.109375 71.086327 68751.304688 84.044952 478065.625 84.081383 3380424.0 85.028877 30590.603516 85.065163 22644.826172 85.101883 84704.28125 86.09697 56296.875 92.550079 38403.320312 92.555107 16619.242188 92.578972 16063.34668 95.0495 23564.667969 98.06041 473765.71875 98.09684 79497.09375 102.055199 167433.796875 102.091698 18752.417969 112.076088 151123.40625 113.060509 30941.447266 130.049896 3994799.75 130.086258 2009100.875 158.190155 416958.25 170.976547 19898.501953 196.205673 77508.25 210.221283 234793.109375 224.201706 1775251.875 224.236786 4168949.75 226.253296 27913.675781 227.210846 30564.316406 228.195908 235729.78125 228.230698 22218.955078 234.220886 22899.105469 237.232025 65887.070312 241.201965 32589.53125 241.227036 900105.5 241.262161 91457.460938 242.210739 49130.628906 242.247498 176768.109375 244.87352 16769.263672 251.247726 106036.078125 252.229263 24469.712891 269.258362 777212.875 269.28125 12065.782227 270.206024 3664965.25 270.241913 8087758.0 270.265289 150646.65625 270.287933 46684.226562 270.302917 75153.664062 287.232208 4919521.5 287.268341 5960946.5 287.29541 80570.289062 287.333618 41577.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016343862 PEPMASS=287.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-11-14-18-15(16(19)20)12-9-10-13-17/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=HIGPMKIRXBGYKZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343862 SCANS=835 57.068249 40354.351562 57.070728 203223.984375 66.742332 20370.585938 67.550453 38851.164062 70.065811 49652.382812 71.086143 152955.90625 71.80687 29373.742188 77.717873 22169.96875 80.149696 24871.117188 84.044952 1907013.125 84.076134 39593.054688 84.081337 1390915.375 84.085258 23435.775391 85.028969 215984.59375 85.101707 223708.140625 86.060547 27545.658203 86.097221 42955.914062 88.039978 38006.742188 89.906914 25816.876953 90.759697 22769.888672 92.551552 70526.34375 93.869911 20374.550781 95.049156 24044.976562 98.060463 2044358.375 98.065689 33438.035156 98.097107 25676.306641 102.055328 274927.9375 112.03968 48876.34375 112.076073 79978.054688 130.029602 115265.265625 130.049866 15020450.0 130.076126 46167.769531 130.086319 723332.1875 142.815552 26635.802734 158.190109 490991.125 172.095947 36626.976562 196.205505 266952.125 200.200241 108010.3125 224.200638 7014374.0 224.235001 1742539.125 224.2603 44261.699219 228.195847 83657.476562 228.230637 35079.167969 241.227005 3294067.5 241.252579 41274.480469 242.210068 149188.125 242.248123 56101.804688 246.205872 283745.46875 269.258118 263702.53125 270.145477 105124.507812 270.159912 88300.773438 270.183929 271228.90625 270.206207 13941098.0 270.241821 2828274.25 270.266296 95582.992188 287.166412 127144.53125 287.232849 16306409.0 287.267944 2215427.5 287.299744 80906.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016343863 PEPMASS=309.25 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-11-14-18-15(16(19)20)12-9-10-13-17/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=HIGPMKIRXBGYKZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343863 SCANS=836 52.285 1866.590576 57.69664 1625.511108 77.311508 2972.013916 92.551918 3984.640625 100.896347 2328.621094 121.064857 8200.407227 121.501907 2183.507324 151.676163 2088.696045 152.068069 51168.058594 154.35054 2052.681885 243.279984 2710.166748 263.246063 5415.075684 268.243256 10389.042969 291.204437 14978.881836 291.240387 8853.27832 292.192352 4395.291504 292.223145 20417.876953 309.250671 922841.1875 309.324066 17666.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016343864 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(17)16(19)20/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=PJHKKIVUZQYPCE-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343864 SCANS=837 53.985741 13797.456055 54.276291 11984.404297 57.07098 70500.65625 67.054909 16949.027344 70.065804 86682.109375 71.086327 68751.304688 84.044952 478065.625 84.081383 3380424.0 85.028877 30590.603516 85.065163 22644.826172 85.101883 84704.28125 86.09697 56296.875 92.550079 38403.320312 92.555107 16619.242188 92.578972 16063.34668 95.0495 23564.667969 98.06041 473765.71875 98.09684 79497.09375 102.055199 167433.796875 102.091698 18752.417969 112.076088 151123.40625 113.060509 30941.447266 130.049896 3994799.75 130.086258 2009100.875 158.190155 416958.25 170.976547 19898.501953 196.205673 77508.25 210.221283 234793.109375 224.201706 1775251.875 224.236786 4168949.75 226.253296 27913.675781 227.210846 30564.316406 228.195908 235729.78125 228.230698 22218.955078 234.220886 22899.105469 237.232025 65887.070312 241.201965 32589.53125 241.227036 900105.5 241.262161 91457.460938 242.210739 49130.628906 242.247498 176768.109375 244.87352 16769.263672 251.247726 106036.078125 252.229263 24469.712891 269.258362 777212.875 269.28125 12065.782227 270.206024 3664965.25 270.241913 8087758.0 270.265289 150646.65625 270.287933 46684.226562 270.302917 75153.664062 287.232208 4919521.5 287.268341 5960946.5 287.29541 80570.289062 287.333618 41577.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016343865 PEPMASS=287.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(17)16(19)20/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=PJHKKIVUZQYPCE-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1052 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343865 SCANS=838 57.068249 40354.351562 57.070728 203223.984375 66.742332 20370.585938 67.550453 38851.164062 70.065811 49652.382812 71.086143 152955.90625 71.80687 29373.742188 77.717873 22169.96875 80.149696 24871.117188 84.044952 1907013.125 84.076134 39593.054688 84.081337 1390915.375 84.085258 23435.775391 85.028969 215984.59375 85.101707 223708.140625 86.060547 27545.658203 86.097221 42955.914062 88.039978 38006.742188 89.906914 25816.876953 90.759697 22769.888672 92.551552 70526.34375 93.869911 20374.550781 95.049156 24044.976562 98.060463 2044358.375 98.065689 33438.035156 98.097107 25676.306641 102.055328 274927.9375 112.03968 48876.34375 112.076073 79978.054688 130.029602 115265.265625 130.049866 15020450.0 130.076126 46167.769531 130.086319 723332.1875 142.815552 26635.802734 158.190109 490991.125 172.095947 36626.976562 196.205505 266952.125 200.200241 108010.3125 224.200638 7014374.0 224.235001 1742539.125 224.2603 44261.699219 228.195847 83657.476562 228.230637 35079.167969 241.227005 3294067.5 241.252579 41274.480469 242.210068 149188.125 242.248123 56101.804688 246.205872 283745.46875 269.258118 263702.53125 270.145477 105124.507812 270.159912 88300.773438 270.183929 271228.90625 270.206207 13941098.0 270.241821 2828274.25 270.266296 95582.992188 287.166412 127144.53125 287.232849 16306409.0 287.267944 2215427.5 287.299744 80906.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016343866 PEPMASS=309.25 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-10-13-18-14-11-9-12-15(17)16(19)20/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=PJHKKIVUZQYPCE-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343866 SCANS=839 52.285 1866.590576 57.69664 1625.511108 77.311508 2972.013916 92.551918 3984.640625 100.896347 2328.621094 121.064857 8200.407227 121.501907 2183.507324 151.676163 2088.696045 152.068069 51168.058594 154.35054 2052.681885 243.279984 2710.166748 263.246063 5415.075684 268.243256 10389.042969 291.204437 14978.881836 291.240387 8853.27832 292.192352 4395.291504 292.223145 20417.876953 309.250671 922841.1875 309.324066 17666.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016343867 PEPMASS=290.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H31NO2S/c1-3-4-5-6-7-8-9-10-12-16-14(15(17)18)11-13-19-2/h14,16H,3-13H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=AQFNHMVLISTOPL-AWEZNQCLSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343867 SCANS=840 50.411491 100138.460938 56.050251 498561.3125 57.068581 116894.515625 57.070911 459823.9375 57.547501 157641.578125 61.011501 317134.21875 61.556351 103420.46875 70.065964 297518.21875 71.086128 458909.0625 72.552116 266376.4375 73.011261 563344.25 85.101608 527781.25 87.026657 335386.3125 87.369492 155053.171875 90.0326 242774.28125 90.037773 2876600.0 92.553711 674736.375 94.294853 129749.859375 94.92321 133823.515625 97.1008 112871.390625 100.021896 457363.125 102.05545 222726.234375 104.053238 2423584.5 114.037231 227444.5625 116.05307 309629.96875 118.032173 499073.0625 126.723389 119312.484375 132.047653 595567.0625 133.021652 134887.109375 133.031799 9598040.0 133.039642 115923.054688 133.042557 189909.453125 133.630051 134246.9375 135.724335 127618.90625 141.799423 134053.078125 150.058289 692592.6875 158.190247 1508792.125 173.758682 134226.421875 184.205612 254636.5625 196.205856 11007570.0 196.224304 236141.390625 230.146362 537835.3125 230.193512 83589024.0 230.230606 381980.125 230.241226 646878.0 240.177734 4918824.0 242.211548 1669665.0 244.209076 8556213.0 256.226501 400409.03125 258.188995 1169780.25 272.203888 490300.9375 290.146606 648777.1875 290.214447 111926048.0 290.282776 782701.25 298.275482 168718.046875 302.761383 143005.765625 310.948273 150619.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016343868 PEPMASS=290.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H31NO2S/c1-3-4-5-6-7-8-9-10-12-16-14(15(17)18)11-13-19-2/h14,16H,3-13H2,1-2H3,(H,17,18)/t14-/m0/s1 INCHIAUX=AQFNHMVLISTOPL-AWEZNQCLSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343868 SCANS=841 50.327621 219151.8125 55.259472 218197.15625 55.40781 205629.75 56.050331 1953217.0 57.070709 1687530.0 61.008781 343769.28125 61.011471 6609034.0 61.051399 402254.8125 61.067822 256647.03125 70.065887 3555763.25 71.086159 1058321.125 72.552406 711375.625 73.011864 344577.875 74.060654 404562.15625 74.541077 289267.90625 74.990593 458955.625 75.026939 653937.5625 81.399719 253021.734375 85.011482 344117.96875 85.028992 2840288.25 85.101784 1663033.375 86.088287 221884.96875 87.026863 11414104.0 87.032158 614991.125 88.039726 988286.0625 88.439774 255703.609375 89.042259 596837.1875 91.021278 305609.84375 92.547997 739887.8125 92.554527 931610.875 102.055351 3181685.5 104.053192 6930575.5 105.000778 1358817.25 105.037178 3515174.5 118.068336 865351.4375 133.010925 1396617.5 133.014954 1088982.75 133.031754 216668576.0 133.048203 1229453.375 133.052582 1822841.5 150.058151 3120664.75 158.190094 2094192.125 170.190079 583883.0625 182.19017 892477.0 196.157852 411643.84375 196.205841 150010592.0 196.24321 1117750.375 214.180099 892730.875 224.200577 398309.21875 230.193573 486649.65625 242.211075 33605232.0 244.209045 192865600.0 244.261032 1348554.625 290.214386 340889216.0 290.282288 2408554.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343869 PEPMASS=273.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-2-3-4-5-6-7-8-9-13-17-14(15(18)19)11-10-12-16/h14,17H,2-13,16H2,1H3,(H,18,19) INCHIAUX=ACOJJYGTBNLAGU-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343869 SCANS=842 56.36385 117447.59375 57.070621 152267.671875 67.991539 151126.1875 70.065857 15145886.0 70.068817 277359.0625 71.086327 244384.1875 84.08136 292407.34375 85.10186 357030.78125 85.110687 151186.3125 88.039818 632508.375 92.548866 406287.21875 92.554764 286196.1875 95.382004 164325.09375 109.838051 156850.6875 115.087578 175061.921875 116.041351 148863.21875 116.070793 37930512.0 128.733521 130425.992188 137.227158 160455.640625 149.229324 142121.53125 150.748322 134621.421875 158.180496 199445.03125 158.190155 9954864.0 201.303528 142864.28125 210.200562 353010.15625 210.205383 216601.90625 210.221252 11269554.0 210.24176 372451.59375 212.236298 206793.546875 214.179947 1304305.5 227.211105 258742.421875 227.256836 404422.21875 228.231613 527109.0 228.803925 145270.796875 237.233261 204877.203125 242.790543 156830.828125 251.169327 185173.71875 255.242645 10053989.0 256.226624 25666508.0 273.219849 1059441.625 273.253113 39928252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343870 PEPMASS=295.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-2-3-4-5-6-7-8-9-13-17-14(15(18)19)11-10-12-16/h14,17H,2-13,16H2,1H3,(H,18,19) INCHIAUX=ACOJJYGTBNLAGU-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343870 SCANS=843 56.2869 5029.944824 61.69175 4835.827148 63.662819 4637.250488 64.553932 4890.897949 64.929039 4468.269043 67.133057 4850.416504 73.807899 7455.986328 83.060913 14980.446289 92.548897 8371.691406 92.553932 8927.166016 95.060623 6937.025879 117.294678 5430.821777 138.016357 11706.604492 138.052399 1127952.75 156.063141 5907.630859 166.134827 5995.64209 210.220673 10681.577148 216.70871 6411.254883 232.20369 10208.479492 236.162216 20961.669922 249.214325 9672.658203 250.22847 126939.179688 252.24205 9780.318359 277.224701 186819.53125 278.208618 661685.125 295.166748 14286.93457 295.235229 2464893.75 295.319824 29439.347656 296.232544 98037.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016343871 PEPMASS=273.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(16)15(18)19/h14,17H,2-13,16H2,1H3,(H,18,19) INCHIAUX=TWABFIXDXUDBIM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343871 SCANS=844 56.36385 117447.59375 57.070621 152267.671875 67.991539 151126.1875 70.065857 15145886.0 70.068817 277359.0625 71.086327 244384.1875 84.08136 292407.34375 85.10186 357030.78125 85.110687 151186.3125 88.039818 632508.375 92.548866 406287.21875 92.554764 286196.1875 95.382004 164325.09375 109.838051 156850.6875 115.087578 175061.921875 116.041351 148863.21875 116.070793 37930512.0 128.733521 130425.992188 137.227158 160455.640625 149.229324 142121.53125 150.748322 134621.421875 158.180496 199445.03125 158.190155 9954864.0 201.303528 142864.28125 210.200562 353010.15625 210.205383 216601.90625 210.221252 11269554.0 210.24176 372451.59375 212.236298 206793.546875 214.179947 1304305.5 227.211105 258742.421875 227.256836 404422.21875 228.231613 527109.0 228.803925 145270.796875 237.233261 204877.203125 242.790543 156830.828125 251.169327 185173.71875 255.242645 10053989.0 256.226624 25666508.0 273.219849 1059441.625 273.253113 39928252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343872 PEPMASS=295.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-2-3-4-5-6-7-8-9-12-17-13-10-11-14(16)15(18)19/h14,17H,2-13,16H2,1H3,(H,18,19) INCHIAUX=TWABFIXDXUDBIM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343872 SCANS=845 56.2869 5029.944824 61.69175 4835.827148 63.662819 4637.250488 64.553932 4890.897949 64.929039 4468.269043 67.133057 4850.416504 73.807899 7455.986328 83.060913 14980.446289 92.548897 8371.691406 92.553932 8927.166016 95.060623 6937.025879 117.294678 5430.821777 138.016357 11706.604492 138.052399 1127952.75 156.063141 5907.630859 166.134827 5995.64209 210.220673 10681.577148 216.70871 6411.254883 232.20369 10208.479492 236.162216 20961.669922 249.214325 9672.658203 250.22847 126939.179688 252.24205 9780.318359 277.224701 186819.53125 278.208618 661685.125 295.166748 14286.93457 295.235229 2464893.75 295.319824 29439.347656 296.232544 98037.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016343873 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-12-15-20-18(19(21)22)16-17-13-10-9-11-14-17/h9-11,13-14,18,20H,2-8,12,15-16H2,1H3,(H,21,22) INCHIAUX=GDKFMRLUNHIYIA-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343873 SCANS=846 57.070831 656431.8125 62.028912 86465.34375 65.058167 259046.890625 65.918663 91831.109375 71.086273 489729.5 76.559082 238226.234375 85.101936 677648.5 88.039864 692076.0625 92.548683 139784.34375 92.553741 137823.0 103.054642 1513371.75 105.070251 1372519.5 107.049393 994253.3125 120.080948 15243559.0 121.064888 110097.609375 131.039917 227713.71875 131.049194 2903480.0 134.096405 6229772.5 146.277939 111916.070312 149.026794 142656.609375 149.059586 992174.5 158.190277 1090823.375 162.091202 375069.09375 166.08609 2281810.75 170.190216 440845.0625 176.170319 111610.820312 183.534042 118258.0 196.206314 478755.21875 214.179733 1829636.625 219.746735 108467.890625 242.212082 521234.9375 250.228226 243551.265625 260.163818 332507.8125 260.179962 850887.375 260.191895 744522.3125 260.23703 114183112.0 260.283325 447472.25 260.294678 840037.875 288.231689 445396.96875 306.169647 543425.5 306.185028 595945.25 306.24231 107018048.0 306.398834 148967.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016343874 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-12-15-20-18(19(21)22)16-17-13-10-9-11-14-17/h9-11,13-14,18,20H,2-8,12,15-16H2,1H3,(H,21,22) INCHIAUX=GDKFMRLUNHIYIA-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343874 SCANS=847 52.523529 9941.664062 53.237942 10520.007812 57.070839 70211.367188 57.716141 10227.97168 58.476269 12839.451172 65.058144 23306.648438 71.086159 59652.460938 76.559029 27293.818359 85.101799 72854.09375 88.039886 262523.09375 92.552513 50903.214844 103.054512 175330.03125 105.070213 148948.640625 107.049477 81036.523438 120.08094 1589912.375 131.049103 325653.1875 133.030869 13152.036133 134.096329 601180.75 149.026779 95905.320312 149.059845 90851.546875 156.173523 15681.178711 158.190063 129309.625 162.091339 36123.800781 166.086105 200946.6875 167.662445 14364.957031 170.190689 25235.777344 196.206024 183960.234375 214.163284 8495.999023 214.179764 601414.8125 215.464523 13083.37207 242.211182 306419.9375 260.147552 17037.535156 260.179871 85516.976562 260.191376 65281.339844 260.236969 11488779.0 260.282806 63112.5 260.294037 86150.3125 276.197357 17583.996094 288.199646 28999.708984 288.232361 57854.636719 306.212921 371336.78125 306.242157 10860673.0 306.315186 63238.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016343875 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h14H,2-13H2,1H3,(H,17,18) INCHIAUX=DBPAVGWJWNLVAP-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343875 SCANS=848 57.070808 173629.25 57.203072 78831.5625 58.655239 72355.882812 64.055603 160291.765625 70.065857 999826.5625 71.085983 114813.335938 83.745827 74638.695312 84.081413 926056.75 84.287758 76986.382812 86.905838 89891.109375 92.547684 165338.3125 92.553864 333547.53125 116.070747 672297.125 210.22139 40222096.0 210.262482 300967.46875 210.978485 103981.515625 256.170532 620588.1875 256.18161 360656.1875 256.226715 85550112.0 256.270996 602925.0 256.282227 624104.375 256.298492 303415.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343876 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h14H,2-13H2,1H3,(H,17,18) INCHIAUX=DBPAVGWJWNLVAP-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343876 SCANS=849 52.554771 1253673.625 53.938412 544476.0625 57.070938 1657787.875 57.88097 665411.4375 62.55006 611899.3125 64.055443 2196767.75 64.05867 751490.3125 70.065826 12571621.0 84.081322 10936065.0 85.101639 1233208.125 90.776031 678834.8125 92.55426 1495463.0 116.070892 8152156.5 124.275146 863395.3125 124.70208 686681.3125 127.182137 626826.3125 136.98526 644048.375 137.207245 638641.375 159.496796 728437.1875 173.947205 668726.9375 210.179688 3862477.0 210.189011 2448682.5 210.221344 513621504.0 210.262512 3518160.75 256.123779 1087229.375 256.154724 2203520.75 256.170807 7386082.5 256.182251 6281123.0 256.226685 1002400512.0 256.271515 5387556.0 256.282623 7313407.0 256.29834 2903622.5 256.345825 1069211.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343877 PEPMASS=278.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_decanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h14H,2-13H2,1H3,(H,17,18) INCHIAUX=DBPAVGWJWNLVAP-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343877 SCANS=850 56.409199 2184.631348 69.550697 5543.213379 69.553993 2305.974121 74.009331 1973.717163 75.508728 1994.432495 84.670937 2337.358398 88.388947 2219.804688 92.550873 9484.019531 121.064697 3245.080078 129.188736 2683.151611 153.558533 2321.309814 159.927444 2442.136475 163.840927 2726.284912 176.109207 3131.575439 210.221481 36859.066406 232.203201 53046.367188 234.194427 3255.888672 250.21376 59191.734375 266.716827 2472.186035 273.23053 2920.761719 278.145355 17964.25 278.158051 13701.510742 278.20871 2576255.0 278.257385 12130.804688 278.27243 17976.859375 278.290649 6940.643066 END IONS BEGIN IONS TITLE=CCMSLIB00016343878 PEPMASS=246.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h12,14-15H,2-11H2,1H3,(H,16,17) INCHIAUX=WQOJUXKLWGPSIT-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343878 SCANS=851 50.049492 12927.494141 51.25938 9342.423828 56.05019 41711.167969 57.068451 14594.450195 57.07077 156656.609375 60.042381 20815.496094 60.045219 251000.015625 61.550499 14057.450195 61.751469 9054.302734 62.886929 10609.326172 70.065849 93030.789062 71.086311 113445.453125 74.060753 147310.546875 75.634468 9962.775391 79.360573 10154.692383 79.384087 9571.530273 84.044777 15060.771484 85.101822 171583.53125 88.039879 229143.640625 92.548782 13457.960938 94.808807 10005.833984 102.055099 50724.65625 106.050179 342595.375 115.803131 11789.87793 123.737267 11768.753906 182.19014 153284.984375 189.14212 11501.628906 200.162827 21122.380859 200.200714 4195525.0 216.195328 19931.185547 228.195572 1524663.625 246.095169 14589.243164 246.153107 75475.492188 246.163666 42505.390625 246.206085 8630187.0 246.246475 43219.082031 246.259079 55055.46875 246.273376 25774.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016343879 PEPMASS=246.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h12,14-15H,2-11H2,1H3,(H,16,17) INCHIAUX=WQOJUXKLWGPSIT-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343879 SCANS=852 50.04969 20133.316406 55.055309 19697.865234 56.050388 130065.140625 57.068089 19658.998047 57.070759 317923.9375 58.06575 14014.349609 60.045261 536504.1875 61.550289 45519.402344 69.070671 11312.270508 70.06591 184456.953125 71.086273 238008.984375 74.060783 359359.21875 83.086014 20774.425781 84.044868 35163.09375 85.101784 331453.53125 88.039902 407917.4375 92.54789 14534.424805 92.553032 37454.894531 96.753181 12046.084961 99.790291 14362.939453 99.89563 12556.708984 102.055496 107284.679688 106.050201 786033.25 122.004433 12286.0 156.175827 16760.400391 166.744324 11997.256836 182.190247 455464.78125 200.162643 44288.839844 200.20076 8838159.0 200.23996 61371.859375 210.184708 40320.140625 216.195084 28815.304688 228.195633 3112273.75 246.153595 117492.328125 246.164093 106562.757812 246.206131 18028506.0 246.246811 85065.078125 246.25943 132199.96875 246.273773 45066.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016343880 PEPMASS=268.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_decanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h12,14-15H,2-11H2,1H3,(H,16,17) INCHIAUX=WQOJUXKLWGPSIT-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343880 SCANS=853 50.700191 1576.364502 56.356609 1670.941528 72.158867 1773.594238 82.065559 3648.751953 92.552628 8650.236328 94.767967 1809.889038 102.050774 1679.554321 121.064957 2707.517578 124.086349 2535.640869 128.070602 3750.899414 142.085846 3606.429443 169.038879 1916.950439 220.166946 23473.609375 222.196762 16949.722656 238.177612 24632.892578 240.231552 2663.239746 250.176926 15893.658203 250.228638 2546.130615 268.187897 350080.84375 268.226746 66786.179688 268.300018 3991.669189 END IONS BEGIN IONS TITLE=CCMSLIB00016343881 PEPMASS=260.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H29NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h12-13,15-16H,3-11H2,1-2H3,(H,17,18) INCHIAUX=AOEOZEMQCVSOPI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343881 SCANS=854 51.286671 30524.066406 56.050381 367172.5 57.070759 652798.5625 57.073349 42700.566406 57.448231 29806.585938 65.054329 59381.542969 70.065567 114671.4375 71.086319 496833.5625 72.081177 102632.226562 74.060783 1059655.125 75.006912 49304.328125 75.032211 42310.558594 75.344643 31027.113281 83.08596 79028.335938 84.044617 47916.132812 84.081078 60494.339844 85.101768 616071.5625 88.076088 172567.25 90.037308 60937.785156 91.040756 58396.386719 92.033531 382501.53125 98.059937 105848.515625 102.037117 64747.042969 102.055344 1264424.75 103.001762 82038.265625 104.05307 44949.574219 106.048958 309056.5 112.096008 35909.648438 114.303658 36562.671875 116.062843 35680.289062 116.070847 632598.125 120.027771 113278.09375 120.058533 34208.058594 120.065697 347202.71875 156.174362 83707.945312 168.174942 46442.007812 175.426651 39084.160156 184.205627 63674.632812 186.18512 72983.257812 196.187408 86242.101562 196.205917 2823194.0 196.221069 44582.3125 196.224579 74459.023438 197.207977 63253.859375 198.211929 45502.816406 198.221191 119194.75 200.200668 102931.03125 208.205734 38839.738281 212.236984 275763.8125 213.239182 124336.945312 214.216354 11286822.0 214.241943 701951.375 214.260422 73294.289062 216.195648 691284.4375 224.200775 1428700.125 230.193527 773729.8125 231.196869 562805.0 232.188049 13973609.0 242.21167 9861850.0 242.230713 152594.96875 242.260422 73065.875 260.131714 52519.1875 260.182831 4183703.75 260.221558 26747800.0 260.245544 1036738.75 260.268311 91081.523438 260.278503 189583.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016343882 PEPMASS=260.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H29NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h12-13,15-16H,3-11H2,1-2H3,(H,17,18) INCHIAUX=AOEOZEMQCVSOPI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343882 SCANS=855 56.050228 1181834.5 57.070759 2461340.0 58.065681 272620.375 65.05439 467670.8125 70.065933 251555.0625 71.08625 2348643.0 72.081413 514385.46875 74.05661 255318.453125 74.060783 5368544.0 76.001953 214121.625 76.913902 233017.015625 78.149239 250874.75 83.086166 307443.4375 83.333183 262657.9375 84.045151 283377.84375 84.080963 307143.375 85.101753 3178099.75 88.076019 842821.75 92.548737 668565.9375 98.060547 776451.125 102.055267 6830874.5 116.0709 4393233.0 120.065613 3051793.25 160.435501 263022.21875 168.174103 605928.375 196.187378 537556.5625 196.205887 11546301.0 196.224686 347058.46875 198.221497 708049.9375 203.49704 292347.84375 214.216278 67281152.0 216.195724 3986487.75 224.200577 7996825.0 242.211075 69993448.0 260.164093 1587098.625 260.177246 1172397.375 260.22171 236411568.0 260.278351 1589554.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343883 PEPMASS=282.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H29NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h12-13,15-16H,3-11H2,1-2H3,(H,17,18) INCHIAUX=AOEOZEMQCVSOPI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343883 SCANS=856 66.176399 1755.776123 83.060608 4453.949707 95.060493 3950.038086 97.039391 7570.004395 110.070847 3377.875488 111.054817 9356.861328 122.070587 3454.514893 124.086182 3511.486328 125.034332 4465.228516 139.915619 1929.835571 158.189865 11011.539062 192.171066 2819.946777 196.816238 2305.501465 209.199631 5468.158691 210.18338 10266.293945 220.166977 82476.023438 235.488968 2265.070068 236.212158 64442.160156 237.194382 3745.535645 238.177414 81515.484375 238.211716 18861.753906 249.219681 16156.039062 254.220322 4228.750488 255.205566 2586.691895 264.191345 37064.785156 264.239319 2107.794922 282.201813 243901.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016343884 PEPMASS=345.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H32N2O2/c1-2-3-4-5-6-7-8-11-14-22-20(21(24)25)15-17-16-23-19-13-10-9-12-18(17)19/h9-10,12-13,16,20,22-23H,2-8,11,14-15H2,1H3,(H,24,25) INCHIAUX=VDGIJYGNRCCFMZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343884 SCANS=857 57.070728 87687.898438 60.04538 310747.0 60.724838 46017.886719 68.639503 58282.773438 71.086273 134960.40625 74.02449 68069.046875 83.085861 59585.972656 85.101692 225419.890625 87.016296 47838.257812 88.039902 4503850.5 91.055328 64193.816406 92.552063 173278.8125 95.526619 50624.769531 115.054443 81507.414062 117.057571 122835.179688 118.065147 749852.0625 130.065384 90011.429688 130.241196 58564.257812 132.06015 222723.328125 132.080795 35678184.0 132.096741 204001.03125 132.101379 265979.15625 142.065125 148086.9375 143.073257 140933.234375 144.044342 98240.070312 144.071838 60927.65625 144.080704 2004109.0 146.059967 10705358.0 158.19017 754564.8125 160.074799 123573.96875 170.059631 543007.0 188.035217 196562.34375 188.043411 131536.09375 188.07045 31005776.0 188.10524 212495.484375 214.179916 10653964.0 271.322479 50826.503906 299.247833 1179182.25 343.547882 60920.957031 345.253235 13942619.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343885 PEPMASS=345.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H32N2O2/c1-2-3-4-5-6-7-8-11-14-22-20(21(24)25)15-17-16-23-19-13-10-9-12-18(17)19/h9-10,12-13,16,20,22-23H,2-8,11,14-15H2,1H3,(H,24,25) INCHIAUX=VDGIJYGNRCCFMZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343885 SCANS=858 51.251671 223737.1875 57.070831 620108.25 57.819439 245729.328125 60.045151 1016547.375 69.810638 307060.71875 71.085869 573764.25 74.024391 460008.28125 83.08625 439091.5 85.101822 1744071.0 88.031914 354581.5625 88.039886 24827700.0 92.548912 528264.8125 98.190353 251639.9375 117.057983 768432.8125 118.065277 3875784.0 130.065552 713897.5 132.05983 1406134.375 132.064102 787121.3125 132.080795 206626464.0 132.09697 1414017.875 132.101257 1417413.625 136.922256 297223.8125 142.065048 746965.5 143.073212 590500.25 144.044479 399800.65625 144.080734 11309051.0 144.092316 604210.75 146.059952 56082112.0 146.072342 400836.96875 158.190186 5003928.0 160.075562 846693.0 168.174484 303649.78125 170.05983 2574039.0 188.035049 1354626.875 188.043396 683436.25 188.07045 185972320.0 188.105209 1245213.0 214.179916 69313832.0 216.19455 445524.125 299.247559 6811825.5 345.253235 90076880.0 345.298279 469091.46875 347.139771 296858.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343886 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-14-20-18(19(22)23)15-16-10-12-17(21)13-11-16/h10-13,18,20-21H,2-9,14-15H2,1H3,(H,22,23) INCHIAUX=CPXNTWXZMORFFN-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343886 SCANS=859 57.07085 175687.9375 61.481689 26635.580078 62.0173 25878.660156 69.056801 37719.875 69.432579 26120.361328 69.888077 26199.207031 71.086182 122413.835938 71.807983 25498.076172 80.557602 44525.472656 85.101738 129254.28125 87.380547 29068.779297 88.039627 32124.140625 91.054893 60470.226562 92.553299 161312.59375 93.07016 29055.441406 95.049637 134398.5 96.218224 30759.833984 103.054497 42295.035156 119.049294 1764655.0 121.064888 572101.375 123.044167 3464344.5 135.0681 34674.289062 136.075607 1415949.5 137.059814 60270.441406 147.043915 2831473.25 147.061157 43899.820312 150.091202 580167.1875 156.175003 42629.226562 158.176559 56087.449219 158.190216 3448110.25 165.054535 5400338.5 170.190948 42490.585938 173.845764 39104.128906 178.086166 69189.796875 182.081436 133334.890625 212.164078 49770.132812 212.199036 36812.476562 214.179932 54994.140625 230.174347 76454.351562 237.30542 32951.523438 240.19635 65187.347656 276.231873 16769289.0 276.293732 107288.265625 304.228119 145183.953125 322.237183 20194190.0 322.314484 120947.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016343887 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-14-20-18(19(22)23)15-16-10-12-17(21)13-11-16/h10-13,18,20-21H,2-9,14-15H2,1H3,(H,22,23) INCHIAUX=CPXNTWXZMORFFN-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343887 SCANS=860 57.070728 664291.375 69.056877 212271.375 69.609444 188957.8125 71.086098 875393.3125 78.200729 169211.515625 83.755249 165672.21875 85.101692 875091.375 87.886337 202933.6875 88.039688 243025.375 91.054832 808816.3125 92.549301 500966.78125 92.554749 355731.90625 94.65937 167692.6875 95.049469 796854.875 103.054733 381125.34375 111.510452 175979.921875 111.905891 189390.46875 119.036758 235273.96875 119.049347 10684404.0 121.064934 4602708.5 123.044151 20318900.0 136.075607 8601310.0 137.059067 320553.03125 147.04393 17389822.0 150.091324 3510495.25 155.201691 195619.9375 158.190201 21208544.0 165.054504 32263654.0 170.190094 652189.75 177.545517 240616.546875 178.086227 592847.875 182.081116 1116125.75 198.907455 222533.75 214.179062 324498.1875 276.169128 760806.9375 276.184052 453285.65625 276.231873 99572928.0 276.293762 690698.0625 304.229431 451073.0 322.237152 119098840.0 322.31488 804238.4375 336.947968 220506.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016343888 PEPMASS=258.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C15H31NO2/c1-4-5-6-7-8-9-10-11-12-16-14(13(2)3)15(17)18/h13-14,16H,4-12H2,1-3H3,(H,17,18) INCHIAUX=MGKOFFWPLURQCW-UHFFFAOYSA-N PUBMED=decanal_Amine_batch1_P1_B11.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343888 SCANS=861 53.058441 239256.765625 53.060581 62006.03125 55.055309 184849.921875 57.068138 56174.691406 57.07069 767621.3125 59.630871 37724.164062 60.98608 41058.230469 64.559509 208138.0 69.717598 40236.738281 70.066597 150397.015625 70.472771 45099.359375 71.086349 385500.8125 72.081497 3795399.75 72.0849 84132.484375 82.231209 47401.0 83.605026 41065.128906 84.081703 62867.351562 85.101723 510591.3125 86.097008 2333380.0 86.101379 39310.667969 86.102386 65116.207031 87.074173 40649.769531 90.037537 118797.132812 91.241837 44572.3125 92.55191 221944.796875 112.11367 47750.726562 114.091362 106337.320312 118.086403 1077937.5 121.844254 45434.523438 156.174469 184910.4375 158.190079 184567.875 184.204971 101730.0 196.206238 192635.109375 210.222137 116390.632812 210.758118 93190.109375 212.158173 157071.765625 212.194168 765819.125 212.237061 128602152.0 212.270325 612782.4375 212.279495 829217.0 212.303818 185322.625 212.327698 104887.296875 213.731522 116186.210938 230.193451 4557600.5 230.2173 95874.078125 240.232544 139869.59375 256.256683 104750.5625 258.136353 92647.945312 258.168335 134546.875 258.186981 1664561.25 258.242432 99391328.0 258.287659 614112.6875 258.29895 729687.625 258.315704 203645.296875 260.249725 109026.554688 260.272491 61127.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016343889 PEPMASS=266.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C12H28NO3P/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h13H,2-12H2,1H3,(H2,14,15,16) INCHIAUX=IUWHTUPURZURSC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343889 SCANS=862 57.070709 8336.654297 58.063591 2088.582275 58.065929 20392.283203 66.545471 7305.723633 66.548721 4043.330078 71.086121 4186.471191 73.805832 2575.339844 73.856209 2291.488525 81.045357 2778.74585 82.373894 2144.9104 83.060867 49438.988281 83.085602 3967.384521 85.101837 5921.39209 92.549316 12048.756836 94.005493 11021.360352 95.05555 3992.783936 95.060867 37565.550781 97.005257 171250.265625 97.010674 3081.730713 105.070198 5080.405762 105.694542 2408.894043 106.073387 6456.028809 108.012672 2115.132812 108.021133 8811.162109 108.998199 5068.721191 109.005142 75937.382812 112.087044 11956.272461 117.069923 5079.890137 122.071411 67412.734375 122.080238 3842.401367 123.07489 64611.035156 124.086746 12130.319336 126.022331 18177.759766 126.031372 277401.1875 126.038673 4114.381836 138.032211 3646.070801 144.047577 22526.353516 145.051102 18644.671875 158.190247 6163.643555 168.150345 2617.26416 170.190018 167077.53125 170.20488 5282.189941 172.205246 7815.541992 184.170105 24070.142578 184.205719 198392.21875 189.411209 2757.348633 205.084885 3761.717773 220.146103 6365.692871 231.08284 4181.139648 237.65683 5441.851074 238.10791 2589.148193 248.176788 21948.611328 248.211441 23986.638672 249.092621 52810.382812 264.172333 4893.927734 264.243561 4498.236816 266.111084 10766.232422 266.127686 21575.589844 266.139801 8196.860352 266.187531 3492223.0 266.220398 180859.046875 266.257904 727548.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343890 PEPMASS=292.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-12-15-19-17(18(20)21)16-13-10-9-11-14-16/h9-11,13-14,17,19H,2-8,12,15H2,1H3,(H,20,21) INCHIAUX=YNSACNVRPFNHCY-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343890 SCANS=863 53.45813 10091.098633 57.070789 36076.683594 71.086281 44765.535156 73.055611 14724.975586 77.039673 15535.15332 79.054863 174151.78125 83.085808 19895.054688 85.066788 12595.069336 85.101562 59212.09375 91.054947 26159.042969 92.552841 41031.648438 95.049622 37989.425781 103.054688 17900.955078 106.065437 120502.984375 107.049377 688075.125 117.069946 29460.029297 120.080971 34101.78125 121.065399 15324.097656 123.043907 65865.429688 124.691711 13998.524414 131.049179 167333.484375 131.085449 13347.756836 135.043915 3345586.0 137.059738 110728.054688 145.064529 178367.03125 149.059555 2442858.0 151.062622 86792.375 151.075211 304533.15625 152.070496 65243.636719 153.054474 33414.996094 156.174622 149320.53125 158.190094 1452840.125 159.080307 111250.15625 161.096695 15121.458984 163.064148 16027.725586 163.075043 1161221.0 164.070084 16234.745117 166.086365 17661.521484 170.178665 15665.833984 170.189987 728766.875 170.204788 19671.0625 173.095825 36100.808594 177.090805 230346.640625 191.106354 31199.513672 201.125565 13987.962891 246.221191 3268686.0 257.18927 19634.240234 274.2164 16693.429688 275.200073 1393566.625 292.157837 45092.667969 292.22641 7638604.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343891 PEPMASS=292.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-8-12-15-19-17(18(20)21)16-13-10-9-11-14-16/h9-11,13-14,17,19H,2-8,12,15H2,1H3,(H,20,21) INCHIAUX=YNSACNVRPFNHCY-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343891 SCANS=864 53.039551 59783.59375 57.07077 429819.09375 61.554428 90526.585938 71.086128 463775.25 73.055206 156089.765625 73.83136 67945.773438 76.580261 57047.496094 77.039146 88465.710938 79.054817 2227244.25 85.101624 495764.84375 91.054604 146823.6875 92.550323 114188.046875 95.049637 543088.875 103.05529 74553.929688 106.065407 1681968.5 106.072502 85240.984375 107.049408 7771264.5 120.080948 488026.96875 120.398117 67514.914062 123.044434 224501.78125 131.048798 734405.5625 135.022507 273914.78125 135.027588 178321.59375 135.04393 38830844.0 135.065186 228070.765625 137.059616 348214.46875 145.064728 788090.25 149.05957 9993753.0 151.075089 1395117.75 152.070602 722885.9375 153.054337 275833.6875 156.174515 1556972.0 156.186935 115594.484375 158.19014 16443622.0 159.080017 386435.71875 163.075104 4639060.5 170.190125 297931.125 173.09523 73438.96875 177.090622 956108.5 191.106644 184812.203125 194.989014 82957.46875 246.169174 294375.03125 246.221237 36204620.0 246.304123 91559.640625 275.200134 5352741.0 284.117737 82903.117188 292.158508 383215.0 292.226501 62624752.0 292.312775 96048.984375 312.827637 79311.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016343892 PEPMASS=367.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H30N2O5/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-18(22)17(14-15)21(25)26/h10-11,14,16,20,22H,2-9,12-13H2,1H3,(H,23,24)/t16-/m0/s1 INCHIAUX=VXPYSDYSMMWWES-INIZCTEOSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343892 SCANS=865 53.312469 2243.870117 57.070759 54258.21875 71.086258 38355.957031 80.302483 4693.817383 85.101784 41010.199219 86.527924 2679.266602 88.112587 3791.344482 88.700844 2629.480957 91.803703 5474.217773 92.553001 20464.679688 93.033836 3739.436523 102.913979 3001.79541 106.041817 4795.111328 108.043617 2741.21167 111.645218 3228.645996 117.044998 20636.908203 118.040451 3143.891846 120.057251 3560.152588 133.05275 4703.311035 135.054962 12038.15918 136.03894 18743.525391 148.039429 16526.738281 156.173782 3665.849609 158.190186 71356.601562 163.049744 3211.436035 164.02037 3848.382812 164.033859 76167.742188 164.046906 6088.21875 166.049744 124579.21875 166.064102 6400.032715 167.53157 3234.687256 168.014343 4781.945801 168.028854 169868.90625 170.189728 4622.004883 181.060486 754285.5625 182.044174 5710.939941 183.533524 3682.38916 192.029312 5944.849121 195.076324 188446.078125 195.09021 4259.551758 210.039413 121025.828125 210.059616 5346.360352 214.179108 4560.275879 223.071259 13645.765625 227.065811 73470.953125 241.752533 3037.601318 268.301331 3482.366455 280.194244 3781.458252 321.138 17618.712891 321.15387 12671.083008 321.216675 2253383.25 321.279083 9818.961914 321.295593 15542.541992 349.21225 8327.330078 367.126465 18103.353516 367.222137 2584250.5 367.297119 11967.290039 367.31839 16361.058594 367.346436 6285.45166 378.808472 3934.428223 END IONS BEGIN IONS TITLE=CCMSLIB00016343893 PEPMASS=367.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H30N2O5/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-18(22)17(14-15)21(25)26/h10-11,14,16,20,22H,2-9,12-13H2,1H3,(H,23,24)/t16-/m0/s1 INCHIAUX=VXPYSDYSMMWWES-INIZCTEOSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343893 SCANS=866 54.108059 7041.870117 54.130089 7461.673828 57.070789 178326.9375 58.859711 7557.90918 69.432571 7623.54248 71.086273 122296.382812 72.689697 6676.038086 80.30275 15170.371094 84.575439 7206.98291 85.10173 144014.296875 88.039574 17543.326172 91.803452 22267.777344 92.550636 15011.168945 106.04158 10205.185547 117.044907 67701.265625 118.041458 10680.635742 119.060097 8612.132812 120.044449 10550.267578 120.056847 13359.633789 133.051987 24556.183594 135.05513 32158.238281 136.039169 56319.867188 146.047241 8749.526367 148.03894 36546.148438 156.174057 9049.044922 157.835083 8926.542969 158.190338 194105.015625 163.049957 18672.3125 164.019989 12196.708984 164.033829 236677.59375 164.046875 17166.714844 166.049683 403553.5 166.064117 15487.181641 168.014496 18805.876953 168.02887 571816.25 168.043762 10347.131836 168.174194 11045.970703 170.19046 19332.816406 181.060486 2410216.75 182.045074 14761.039062 182.780106 9572.90332 192.028625 13263.120117 195.076309 612891.375 210.039337 379986.15625 210.059631 17022.990234 214.180725 15584.348633 223.07106 33941.269531 227.065826 281892.65625 227.082947 8324.501953 252.535431 7793.743652 263.797394 8063.888184 280.194977 8700.176758 321.116791 16041.048828 321.138245 52152.386719 321.216705 7277396.5 321.279053 28537.046875 321.295349 51064.957031 326.158783 15044.219727 328.600281 9356.262695 329.292297 22105.310547 338.296906 13852.006836 349.211212 27384.318359 367.126129 53945.03125 367.222137 8852944.0 367.297516 35613.878906 367.317932 62582.269531 367.346527 17538.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016343894 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_decanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H34N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h11-12,16-17,22-23H,3-10,13-15H2,1-2H3 INCHIAUX=JQOMFOBJAKRZIM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343894 SCANS=867 52.387691 13064.579102 54.035412 16144.436523 55.592548 15133.879883 57.07098 20798.488281 63.475231 14910.198242 66.303337 18132.730469 69.339569 15118.545898 78.62484 16736.181641 92.551079 82598.578125 130.065063 56896.097656 131.072983 55329.800781 132.06601 21861.083984 142.06517 23096.103516 143.072495 96940.390625 144.080826 46734.8125 145.788895 16734.015625 147.0681 46587.894531 148.075577 383292.96875 148.087296 22622.384766 158.190842 30416.783203 159.067581 482455.625 160.076309 21697.865234 160.171555 18169.271484 162.054779 65271.625 162.091125 4477108.0 170.190109 6184770.5 174.032623 25794.257812 174.059464 132296.09375 174.091156 21388372.0 174.122849 118681.039062 176.07103 22744.248047 184.205704 30373.539062 219.885635 20631.085938 302.238403 36541.695312 314.238495 256317.6875 331.273682 2916823.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343895 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_decanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H34N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h11-12,16-17,22-23H,3-10,13-15H2,1-2H3 INCHIAUX=JQOMFOBJAKRZIM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343895 SCANS=868 50.269009 146628.046875 54.51334 118786.976562 55.002338 151869.46875 67.183113 133113.609375 92.5522 309854.15625 113.002937 153718.921875 130.065399 204244.890625 131.072952 418479.40625 142.065201 264561.0 143.0728 701173.75 144.081161 371694.875 147.068054 157018.828125 148.0755 2317052.75 159.067444 2675276.5 162.054596 654762.8125 162.091064 28142970.0 170.190048 39020896.0 174.059479 873579.625 174.091095 132235440.0 174.122467 673222.375 174.15744 215532.921875 184.205292 271987.09375 302.240509 173961.0625 314.237427 1341966.375 327.969299 175556.8125 331.273682 21344748.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343896 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_decanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H34N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h11-12,16-17,22-23H,3-10,13-15H2,1-2H3 INCHIAUX=JQOMFOBJAKRZIM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343896 SCANS=869 55.401131 8062.980469 57.070938 9175.745117 71.809669 7511.30127 74.762894 9627.525391 92.55014 33771.808594 112.050598 33194.601562 130.064728 13079.552734 131.07309 32145.517578 132.06546 25421.677734 143.072662 48765.414062 144.080765 25300.251953 144.112823 15874.896484 147.080551 10448.09082 148.075455 164876.078125 159.067688 196678.5 160.07486 19613.792969 162.054596 15421.985352 162.091034 2068444.5 168.504623 9255.666016 170.190033 3016788.0 170.220215 22082.472656 174.031845 12913.80957 174.059311 63085.839844 174.066544 42697.429688 174.091064 10466356.0 174.12236 67172.546875 174.15831 13212.119141 184.205429 37748.039062 196.205322 19111.986328 203.086182 49815.675781 216.613586 8707.34082 220.109589 10344.71582 302.235992 9595.216797 314.238373 76863.648438 331.272522 1197559.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343897 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_decanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H34N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h11-12,16-17,22-23H,3-10,13-15H2,1-2H3 INCHIAUX=JQOMFOBJAKRZIM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:4717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343897 SCANS=870 57.30294 1756.847412 77.983467 2347.509277 83.70359 2265.22998 86.771446 2892.301514 92.551941 3158.35498 98.984596 4876.298828 101.362968 2290.501465 109.028374 5550.505859 111.9534 2284.883301 116.831047 2202.790283 127.039017 4342.918945 130.452682 2160.301025 144.079895 2489.958008 147.115524 3505.915527 148.075378 7123.212891 159.068008 5917.399414 160.075867 11555.026367 162.05455 4559.097168 162.090988 91492.617188 170.190033 147868.328125 170.204819 5231.387695 174.09108 463968.5 182.88884 5420.773438 184.205872 6222.003418 194.888138 2738.743164 204.871628 13983.128906 216.894226 2885.763672 217.901581 3542.087646 222.882187 16665.566406 224.761703 2605.462402 226.87648 15086.376953 226.895813 2600.151855 228.894821 4905.487305 240.89389 5063.588867 244.888489 40737.015625 262.898804 8340.836914 265.480072 2717.736816 266.872742 51809.464844 267.61557 2399.717285 277.216125 4412.905762 284.883301 80489.90625 285.884583 6826.805664 289.890686 3260.192383 295.226074 7859.868652 296.231171 3488.899658 307.89978 5892.273926 314.236816 2873.976318 331.272461 26897.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016343898 PEPMASS=271.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C15H34N4/c1-2-3-4-5-6-7-8-9-12-18-13-10-11-14-19-15(16)17/h18H,2-14H2,1H3,(H4,16,17,19) INCHIAUX=UOQALNJXTMKABA-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343898 SCANS=871 52.286011 4693.46582 53.058392 28780.462891 55.029881 12897.564453 55.055481 6392.121094 57.07085 13783.450195 60.056419 106099.226562 62.966881 5960.520508 66.20446 6684.309082 67.820419 8969.764648 70.063042 6268.385254 70.066193 15946.71582 71.086342 8240.28418 72.056396 7424.296387 72.081429 482260.59375 72.085487 17105.914062 78.016609 5649.340332 78.530312 5286.378418 84.082069 28158.417969 85.101532 9995.520508 87.080833 5740.992188 92.55265 7805.755371 97.070007 14666.31543 97.07634 344892.28125 97.338013 6857.436523 101.250504 6648.399902 114.086143 37817.535156 114.102707 5832313.5 114.119507 40786.785156 114.128067 53482.210938 114.133476 7503.848633 140.036407 7087.318359 142.412338 6556.758301 170.190399 22595.328125 174.090897 18009.517578 184.206161 9356.847656 212.14827 11087.808594 212.157227 7394.582031 212.19455 82745.296875 212.203934 74576.789062 212.236832 13520152.0 212.270309 67883.8125 212.279251 82935.9375 212.31424 13163.571289 254.258453 182015.8125 254.285217 6785.890625 271.111755 13747.125977 271.223877 29503.675781 271.284973 5506678.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343899 PEPMASS=271.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_decanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C15H34N4/c1-2-3-4-5-6-7-8-10-13-18-15(17)19-14-11-9-12-16/h2-14,16H2,1H3,(H3,17,18,19) INCHIAUX=BLGHOCCNALPQFH-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343899 SCANS=872 52.286011 4693.46582 53.058392 28780.462891 55.029881 12897.564453 55.055481 6392.121094 57.07085 13783.450195 60.056419 106099.226562 62.966881 5960.520508 66.20446 6684.309082 67.820419 8969.764648 70.063042 6268.385254 70.066193 15946.71582 71.086342 8240.28418 72.056396 7424.296387 72.081429 482260.59375 72.085487 17105.914062 78.016609 5649.340332 78.530312 5286.378418 84.082069 28158.417969 85.101532 9995.520508 87.080833 5740.992188 92.55265 7805.755371 97.070007 14666.31543 97.07634 344892.28125 97.338013 6857.436523 101.250504 6648.399902 114.086143 37817.535156 114.102707 5832313.5 114.119507 40786.785156 114.128067 53482.210938 114.133476 7503.848633 140.036407 7087.318359 142.412338 6556.758301 170.190399 22595.328125 174.090897 18009.517578 184.206161 9356.847656 212.14827 11087.808594 212.157227 7394.582031 212.19455 82745.296875 212.203934 74576.789062 212.236832 13520152.0 212.270309 67883.8125 212.279251 82935.9375 212.31424 13163.571289 254.258453 182015.8125 254.285217 6785.890625 271.111755 13747.125977 271.223877 29503.675781 271.284973 5506678.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343900 PEPMASS=317.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N4O3/c1-2-3-4-5-6-7-8-9-11-18-15(17)19-22-12-10-13(16)14(20)21/h13H,2-12,16H2,1H3,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=ZWMSPOJMCYZONY-ZDUSSCGKSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343900 SCANS=873 57.742249 17900.427734 58.04081 24808.595703 60.05624 68038.789062 70.065712 59773.953125 72.045013 468563.78125 74.060547 73343.96875 76.051193 314056.625 85.101799 25657.072266 88.03968 73223.578125 92.550484 79544.796875 99.009644 19479.714844 102.055183 49129.015625 116.081917 359357.1875 118.049942 3696448.0 142.060822 22845.498047 148.075546 84583.09375 149.344849 19243.261719 160.044662 46547.640625 160.049805 41563.925781 160.071426 10584881.0 160.098938 45366.386719 170.189896 331371.09375 196.205673 6792097.5 197.088074 33623.5 198.22168 46397.316406 212.200302 57225.402344 214.179504 65984.75 214.216553 51689.179688 242.210876 1558835.625 242.230591 33648.113281 258.20636 188247.90625 260.2211 39835.742188 269.483765 23070.732422 273.265533 28858.251953 275.231537 42746.304688 300.22287 27756.484375 317.254059 6195635.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343901 PEPMASS=317.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O3/c1-2-3-4-5-6-7-8-9-11-18-13(14(20)21)10-12-22-19-15(16)17/h13,18H,2-12H2,1H3,(H,20,21)(H4,16,17,19)/t13-/m0/s1 INCHIAUX=WFOGADXZFLZERR-ZDUSSCGKSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343901 SCANS=874 57.742249 17900.427734 58.04081 24808.595703 60.05624 68038.789062 70.065712 59773.953125 72.045013 468563.78125 74.060547 73343.96875 76.051193 314056.625 85.101799 25657.072266 88.03968 73223.578125 92.550484 79544.796875 99.009644 19479.714844 102.055183 49129.015625 116.081917 359357.1875 118.049942 3696448.0 142.060822 22845.498047 148.075546 84583.09375 149.344849 19243.261719 160.044662 46547.640625 160.049805 41563.925781 160.071426 10584881.0 160.098938 45366.386719 170.189896 331371.09375 196.205673 6792097.5 197.088074 33623.5 198.22168 46397.316406 212.200302 57225.402344 214.179504 65984.75 214.216553 51689.179688 242.210876 1558835.625 242.230591 33648.113281 258.20636 188247.90625 260.2211 39835.742188 269.483765 23070.732422 273.265533 28858.251953 275.231537 42746.304688 300.22287 27756.484375 317.254059 6195635.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343902 PEPMASS=294.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H31NO2/c1-2-3-4-5-6-7-8-9-13-19-14-12-16-10-11-17(20)18(21)15-16/h10-11,15,19-21H,2-9,12-14H2,1H3 INCHIAUX=SJXRLLKVFTYACP-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343902 SCANS=875 55.683128 11811.453125 56.90353 8459.283203 57.07056 42825.0 57.756142 8272.983398 65.039223 11866.008789 67.53196 9967.604492 71.085991 28452.904297 79.054916 64182.648438 80.057999 36315.445312 85.101646 69490.765625 86.104637 11651.516602 91.04911 12564.658203 91.054718 325281.3125 106.065262 31178.796875 107.049431 156047.734375 107.068268 25897.251953 108.05275 151215.984375 109.054367 50489.523438 109.065041 33585.921875 119.049263 428953.875 125.059708 16508.634766 135.043945 474959.5 136.047256 798149.625 137.050003 466756.78125 137.059479 8138435.5 137.081284 58905.972656 137.087204 22804.285156 149.05928 49650.253906 150.062836 76780.59375 151.064728 67382.382812 156.174393 28089.488281 157.177734 20936.125 158.190125 2209551.75 159.193512 304530.9375 160.197144 155125.421875 163.076019 14006.081055 164.078598 45295.035156 165.081131 31370.564453 170.189972 596405.4375 171.192947 13401.344727 184.208069 10341.547852 212.236282 29238.144531 246.221329 279895.6875 247.22464 160264.203125 248.19989 25192.1875 248.227783 1217154.5 277.206177 115051.71875 294.172089 41494.394531 294.240784 9026558.0 294.312622 25717.261719 294.325317 10877.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016343903 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(16)17/h15H,2-13H2,1H3,(H,16,17) INCHIAUX=GYQWPFJAXHJVBN-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343903 SCANS=876 50.500191 96086.914062 53.706402 116327.226562 55.403599 113878.898438 57.07069 1860173.875 57.073151 143020.140625 61.05558 601447.6875 68.401772 146784.40625 69.034264 315211.28125 71.086197 1509487.25 75.379959 126573.242188 79.680008 122690.03125 85.101677 2016123.75 86.060577 21806448.0 87.040466 435951.15625 87.044563 22451518.0 89.126801 135185.359375 92.552261 1047854.375 99.117287 176921.015625 104.070869 397277.65625 110.580139 136811.859375 156.175171 235311.171875 158.190125 17315710.0 198.222595 209192.1875 226.198746 105885.039062 226.216064 7867516.0 226.238846 324560.125 244.129608 207590.109375 244.1745 1573304.0 244.186722 1114428.0 244.226685 217987408.0 244.268417 1221460.25 244.278778 1541119.0 244.293137 457560.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016343904 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(16)17/h15H,2-13H2,1H3,(H,16,17) INCHIAUX=GYQWPFJAXHJVBN-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343904 SCANS=877 57.070709 282758.71875 61.055729 56584.390625 69.034233 39131.625 71.086189 201004.3125 80.388657 34368.480469 85.101753 321270.875 86.060547 2883718.75 86.06823 58568.972656 87.04454 3081006.0 87.04937 53079.015625 87.69075 32343.419922 92.549881 88287.40625 104.070778 56970.988281 127.554314 30304.353516 141.799362 31556.138672 156.174438 48428.503906 158.176727 70302.820312 158.190094 2351159.0 158.203644 55421.632812 200.20546 38918.898438 226.216156 1100525.125 244.174301 241667.671875 244.185181 99234.6875 244.226624 31305746.0 244.278687 196204.375 244.293167 69953.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016343905 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h13-14,16H,2-12H2,1H3,(H,17,18) INCHIAUX=QFHWTXKQOBRJPC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343905 SCANS=878 50.931412 46683.988281 56.05032 67192.679688 57.071041 128301.15625 63.05957 408000.6875 68.05027 121467.460938 82.054153 201425.875 83.060921 38166828.0 83.064911 572068.5 83.070961 272969.375 85.101768 58075.519531 92.55246 260508.0 94.901756 56174.492188 95.06076 10092544.0 110.491722 59861.011719 112.08696 492452.6875 158.190109 2430389.75 170.189987 10325195.0 208.205322 187835.484375 250.205963 48371.761719 250.227325 1583034.375 252.140961 161756.4375 252.18782 1057585.25 252.199036 697532.875 252.24295 170153136.0 252.263031 3020990.25 252.28508 1172717.625 252.297272 1114680.0 252.31337 491387.65625 252.328583 224760.609375 252.344711 83947.914062 252.359024 174437.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016343906 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h13-14,16H,2-12H2,1H3,(H,17,18) INCHIAUX=QFHWTXKQOBRJPC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343906 SCANS=879 52.159771 311718.65625 52.721901 297544.84375 53.088741 291350.15625 57.070969 420891.5625 63.059528 1357256.25 63.062351 423408.0 66.188599 300424.09375 80.805641 338376.125 82.053963 825419.375 83.060921 114217848.0 83.071167 609548.1875 83.778488 399124.34375 92.551247 2827898.0 95.055649 507908.4375 95.060753 31979112.0 95.069794 673940.0 98.723198 379839.625 102.611542 389726.625 103.069603 406334.8125 112.087067 1659175.75 113.119766 425980.8125 134.754761 393572.6875 158.19014 6717722.5 170.174942 1007148.25 170.179016 688043.0625 170.190002 31585606.0 178.119873 606410.0 191.780807 469816.25 250.227448 4932082.5 252.188248 3628679.0 252.19931 3066275.25 252.24295 563153792.0 252.285339 3276964.5 252.297592 3824903.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343907 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h13-14,16H,2-12H2,1H3,(H,17,18) INCHIAUX=QFHWTXKQOBRJPC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343907 SCANS=880 56.050381 78240.15625 57.071201 71031.539062 57.177681 51921.515625 58.96907 62692.371094 62.194229 56287.097656 63.05957 208780.359375 72.626328 57389.582031 80.311127 61458.449219 82.049538 81998.742188 82.053947 163192.4375 83.060921 15573957.0 92.549896 102048.523438 95.055763 55358.445312 95.06076 4609466.0 103.960457 61502.671875 112.086838 175182.9375 119.347862 61542.253906 127.042412 65822.984375 158.190323 1066271.75 166.258026 75724.921875 170.190018 4572367.5 176.80217 65197.011719 208.205475 135007.15625 250.22789 677970.8125 252.188431 539977.9375 252.242935 85048112.0 252.285446 374798.96875 252.29776 575799.1875 252.344391 94589.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343908 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h13-14,16H,2-12H2,1H3,(H,17,18) INCHIAUX=QFHWTXKQOBRJPC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343908 SCANS=881 56.430222 108549.304688 62.522388 108186.84375 63.05954 466674.125 68.050247 168377.296875 81.549637 118693.648438 82.049698 165518.5625 82.053886 232201.6875 83.060921 35819900.0 83.071136 172294.734375 92.548042 365486.875 92.554604 422479.53125 95.055748 146373.609375 95.06076 9832436.0 106.538963 116479.765625 108.384567 135957.546875 111.831177 113557.21875 112.087433 408242.59375 158.190262 2108331.5 165.520325 128481.109375 170.190018 8813636.0 177.953781 113396.570312 183.734955 113065.898438 208.205215 185954.453125 250.227722 1393545.75 252.158691 272784.4375 252.188004 1259139.125 252.199417 1088960.625 252.242935 191858832.0 252.28627 836687.625 252.297607 1275415.875 252.313522 430811.40625 252.328918 269766.1875 252.360214 220791.125 END IONS BEGIN IONS TITLE=CCMSLIB00016343909 PEPMASS=274.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h13-14,16H,2-12H2,1H3,(H,17,18) INCHIAUX=QFHWTXKQOBRJPC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343909 SCANS=882 54.583679 2111.19165 55.055099 12374.62207 56.047871 4123.217773 56.05035 46582.84375 57.04372 2579.031982 57.07066 4953.756348 61.008598 3418.320557 61.011452 29960.371094 66.87751 2413.561768 67.05481 11738.512695 68.544327 7615.425293 69.070572 37587.039062 70.065804 5409.079102 71.086067 9690.371094 73.007622 3834.004883 73.011353 45058.460938 74.024391 6456.037598 74.060547 11577.164062 75.026909 6551.40332 81.070473 45081.152344 83.081268 6034.649414 83.08606 98015.453125 85.101646 5419.361328 87.021759 4464.410645 87.026756 47491.59375 88.022118 39985.621094 88.039757 22677.976562 90.031914 4547.990723 90.037666 182812.671875 90.042168 2269.577637 90.043533 3702.666748 92.551659 21189.464844 93.070137 2861.457764 94.748138 3062.693359 95.080269 4018.348633 95.085899 52055.066406 97.095459 3678.665039 97.101547 60965.007812 99.026756 24785.236328 100.039719 12043.53125 101.042267 10808.874023 102.037453 26183.708984 102.055252 83133.367188 103.057449 3966.637451 104.053337 20601.871094 107.085747 6369.349609 109.101402 9565.748047 113.042107 33388.894531 115.057953 4185.119629 116.053017 2670.41333 118.032303 16695.957031 119.016281 6904.978027 121.100883 7144.342773 123.116074 3808.071533 127.057388 8933.96582 130.068207 10907.591797 131.016342 4830.917969 134.026855 78887.554688 136.042511 3177.232422 137.132431 20754.09375 141.072571 4531.952148 142.159073 6819.4375 144.083801 9556.996094 151.148773 3714.844238 156.174454 311611.5 158.099564 11463.201172 173.135666 10679.950195 177.163727 9084.078125 182.190048 83043.171875 185.135651 49468.820312 187.151245 484071.0625 194.189835 19461.673828 199.150864 4900.359863 211.151184 120733.59375 214.179489 31721.865234 226.215973 4577.437988 226.252975 6103.23291 227.22052 2561.953125 227.254517 5420.032715 228.177643 1063795.5 228.223938 14290.009766 228.256836 20581.53125 240.194626 13460.56543 256.144073 4461.551758 256.172424 170034.484375 256.200592 5687.242188 257.156311 133067.71875 274.121002 25023.181641 274.133026 16007.115234 274.182953 3131857.5 274.225647 288372.4375 274.24826 15408.635742 274.262146 28189.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016343910 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-2-3-4-5-6-7-8-10-13-20-17(19)21-14-11-9-12-15(18)16(22)23/h15H,2-14,18H2,1H3,(H,22,23)(H3,19,20,21)/t15-/m0/s1 INCHIAUX=VWIMRULEMRTPPD-HNNXBMFYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343910 SCANS=883 50.599739 46071.390625 51.77179 47119.664062 52.696838 46097.6875 53.179081 47258.734375 56.710239 59196.144531 56.824638 57753.308594 60.056229 222752.765625 60.05896 48379.601562 69.07045 59473.582031 71.579193 62100.527344 82.321587 120106.359375 84.081322 4960691.0 84.085327 58698.503906 85.065269 186724.375 86.096931 1020788.25 91.353104 62685.695312 92.553787 83674.53125 98.359062 68388.734375 99.092056 509691.59375 102.091599 77727.703125 111.091904 444584.09375 112.075897 662582.8125 114.610657 59004.96875 126.102547 1456894.625 127.086571 1395878.25 127.094254 44332.695312 128.118195 2585889.75 128.12561 65933.117188 128.23465 60556.101562 130.086136 327183.0 136.08609 173690.3125 140.615692 64789.472656 144.112976 14754406.0 154.097244 667984.0 158.18959 328090.09375 172.107788 980343.8125 174.091019 150687.84375 200.108109 82218.3125 224.236877 2994341.0 226.252441 6993574.5 242.246933 93240.6875 251.246628 386357.8125 252.232254 118681.414062 253.22493 71234.539062 266.258698 481250.625 268.227692 81765.351562 268.274109 1021017.1875 269.258423 2380284.5 270.242249 4672138.5 285.300934 1093536.5 287.268494 191192.125 293.269806 91278.265625 295.234558 71954.015625 298.407776 76774.46875 300.23175 212323.15625 311.278717 157579.359375 312.230957 1014359.4375 312.264038 1771936.375 329.207916 343867.8125 329.227325 130247.257812 329.290314 41436640.0 329.370789 284978.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343911 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-2-3-4-5-6-7-8-10-13-20-15(16(22)23)12-9-11-14-21-17(18)19/h15,20H,2-14H2,1H3,(H,22,23)(H4,18,19,21)/t15-/m0/s1 INCHIAUX=BAONGPGIJCVKPR-HNNXBMFYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343911 SCANS=884 50.599739 46071.390625 51.77179 47119.664062 52.696838 46097.6875 53.179081 47258.734375 56.710239 59196.144531 56.824638 57753.308594 60.056229 222752.765625 60.05896 48379.601562 69.07045 59473.582031 71.579193 62100.527344 82.321587 120106.359375 84.081322 4960691.0 84.085327 58698.503906 85.065269 186724.375 86.096931 1020788.25 91.353104 62685.695312 92.553787 83674.53125 98.359062 68388.734375 99.092056 509691.59375 102.091599 77727.703125 111.091904 444584.09375 112.075897 662582.8125 114.610657 59004.96875 126.102547 1456894.625 127.086571 1395878.25 127.094254 44332.695312 128.118195 2585889.75 128.12561 65933.117188 128.23465 60556.101562 130.086136 327183.0 136.08609 173690.3125 140.615692 64789.472656 144.112976 14754406.0 154.097244 667984.0 158.18959 328090.09375 172.107788 980343.8125 174.091019 150687.84375 200.108109 82218.3125 224.236877 2994341.0 226.252441 6993574.5 242.246933 93240.6875 251.246628 386357.8125 252.232254 118681.414062 253.22493 71234.539062 266.258698 481250.625 268.227692 81765.351562 268.274109 1021017.1875 269.258423 2380284.5 270.242249 4672138.5 285.300934 1093536.5 287.268494 191192.125 293.269806 91278.265625 295.234558 71954.015625 298.407776 76774.46875 300.23175 212323.15625 311.278717 157579.359375 312.230957 1014359.4375 312.264038 1771936.375 329.207916 343867.8125 329.227325 130247.257812 329.290314 41436640.0 329.370789 284978.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343912 PEPMASS=272.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-16-12-13(17)11-14(16)15(18)19/h13-14,17H,2-12H2,1H3,(H,18,19) INCHIAUX=XBCGWWQLHODWNX-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343912 SCANS=885 55.01915 34032.460938 56.55328 72366.0625 57.070728 260020.953125 67.753349 41751.082031 68.05011 416429.625 68.053947 168078.453125 71.086166 178461.203125 75.14415 37961.242188 75.291962 39992.671875 80.868073 40313.394531 83.070923 33111.394531 85.101471 186028.34375 86.055283 50208.363281 86.06057 1765852.625 92.553329 134512.953125 100.07605 1260201.5 102.345337 42273.875 114.055153 280162.75 128.070648 68193.601562 130.051239 39970.730469 132.06543 1579877.0 146.235565 45452.878906 168.670197 36790.898438 208.20578 1467928.875 225.724457 43299.550781 226.15802 85111.453125 226.169159 235788.03125 226.216156 33321984.0 226.252762 1106635.125 254.210892 320902.4375 272.142303 192988.9375 272.160461 571636.5 272.172729 479389.6875 272.221558 76379968.0 272.270142 231395.21875 272.283234 463437.1875 272.333923 77463.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016343913 PEPMASS=338.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H31NO4/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-17(21)18(22)14-15/h10-11,14,16,20-22H,2-9,12-13H2,1H3,(H,23,24) INCHIAUX=FDPOZCZBCFEQTK-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343913 SCANS=886 53.185341 2387.102783 57.07082 16023.607422 59.061069 12167.482422 60.04509 4751.150879 65.578957 2485.008057 71.086243 13377.111328 84.556686 2882.210938 85.101723 23716.359375 87.881073 2662.331055 88.039864 57897.835938 91.054749 5887.462891 92.549423 3975.242676 92.554222 4112.050293 100.842697 2545.01709 107.049477 18455.503906 111.044319 36177.089844 119.0495 3804.752197 119.320717 2816.083252 123.044594 2875.970703 125.059692 9660.522461 133.521545 3343.337646 135.033218 4160.346191 135.043945 236048.234375 137.059647 59360.335938 139.038818 393852.625 149.059677 5912.234863 152.070465 167979.234375 153.054047 3368.916748 156.173889 4659.935059 158.176773 7641.688477 158.19014 324914.25 163.028763 3341.895264 163.038696 130630.367188 163.05275 3726.560791 166.053131 4221.706055 166.086105 79243.101562 166.100174 3364.009033 170.190598 11888.694336 175.202713 2928.929199 177.90535 3262.47168 181.049271 269416.96875 194.081253 5817.368164 198.07579 19341.039062 198.220901 7353.739746 199.224945 12434.026367 214.179718 102745.429688 280.19455 9217.803711 281.196167 8121.73877 292.157654 11616.551758 292.226471 1632330.25 320.22049 12035.854492 327.457489 2895.255127 338.124176 4663.933594 338.146423 13272.708008 338.231812 2203234.0 338.298279 7523.295898 338.316925 13425.21582 END IONS BEGIN IONS TITLE=CCMSLIB00016343914 PEPMASS=338.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H31NO4/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-17(21)18(22)14-15/h10-11,14,16,20-22H,2-9,12-13H2,1H3,(H,23,24) INCHIAUX=FDPOZCZBCFEQTK-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343914 SCANS=887 57.070431 189746.171875 57.271709 43982.890625 59.10223 50473.589844 60.044708 62843.449219 64.542702 51636.0625 65.039146 49379.390625 67.501411 55544.316406 71.08596 144514.53125 85.101608 274778.25 88.039818 802354.25 90.921898 51812.082031 91.054466 81717.78125 92.551537 268739.40625 106.825081 49933.757812 107.049057 196745.96875 111.044006 261327.796875 123.044296 70584.96875 125.0597 92661.976562 131.048615 53761.605469 134.059311 57606.480469 135.028519 75325.039062 135.043869 3358710.0 135.052597 41458.285156 135.054565 96157.742188 137.050812 65416.578125 137.059586 784934.25 139.038742 5752430.0 139.048538 79942.4375 144.077805 53047.316406 149.059525 116674.890625 149.186005 50160.125 151.062531 57979.828125 152.058075 89107.601562 152.070374 2242769.25 156.174393 59404.214844 158.190048 4699452.5 158.199921 62008.917969 158.203949 68748.101562 163.038574 1687928.25 163.049393 35764.597656 166.085938 973727.625 167.917618 55593.667969 181.049149 4112921.75 181.061554 53998.277344 198.076019 261106.984375 214.179581 1408666.875 225.464005 56210.382812 292.226288 24450146.0 320.22113 143714.09375 338.148193 195685.828125 338.231659 31038098.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343915 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-17-15(16(18)19)13-14(2)3/h14-15,17H,4-13H2,1-3H3,(H,18,19) INCHIAUX=UBFVWFACLXFURI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343915 SCANS=888 56.050739 30530.542969 56.1325 24683.890625 56.56216 102063.171875 56.818989 22265.611328 57.068291 39094.3125 57.070671 178098.390625 61.91325 22546.767578 68.063263 78507.570312 71.086166 185860.90625 79.817757 23497.382812 85.101662 192259.421875 86.096931 1740898.125 86.101387 33839.472656 92.552383 96266.414062 100.112457 188990.71875 102.813492 27181.634766 107.098663 22758.882812 112.724121 28402.070312 114.091301 83916.40625 114.312302 27563.439453 125.606621 26472.974609 131.196518 28071.375 132.101776 566743.125 158.188736 44014.429688 163.734573 31555.603516 170.190002 373753.03125 184.205902 362439.53125 212.235428 47438.828125 226.206055 253788.953125 226.21611 309581.1875 226.252472 48461496.0 226.288635 222878.21875 226.299362 319022.71875 226.339203 50384.980469 254.246689 80763.5 272.195312 240253.71875 272.209015 190163.0625 272.257782 40453648.0 272.319672 262346.71875 272.373047 52102.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016343916 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-17-15(16(18)19)13-14(2)3/h14-15,17H,4-13H2,1-3H3,(H,18,19) INCHIAUX=UBFVWFACLXFURI-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343916 SCANS=889 50.412472 44356.191406 56.55357 62283.511719 56.562511 123213.835938 57.068329 107035.492188 57.07061 381660.4375 57.794281 47615.03125 60.576969 47319.445312 65.046623 61456.476562 68.050499 240991.40625 68.054192 102777.453125 68.063637 64930.660156 71.086388 185022.71875 83.756767 61731.140625 85.101669 291541.25 86.060593 917070.6875 86.091797 68641.0 86.096977 1543803.5 86.101883 110359.914062 92.550133 312113.6875 96.003143 57986.679688 100.076027 744238.5625 100.112732 174438.59375 114.055588 199378.53125 115.350777 54910.003906 130.734192 65675.523438 132.065506 957298.75 132.101959 520156.0 170.190277 471844.90625 184.206161 332416.6875 208.205994 972073.3125 208.223526 65280.945312 226.171204 232831.171875 226.181671 422141.40625 226.194855 464083.53125 226.217392 21269594.0 226.25238 52875016.0 226.279831 142218.515625 254.212112 244886.28125 272.14444 250651.28125 272.1633 555509.375 272.180878 898086.9375 272.194794 1051401.0 272.223236 53120316.0 272.259064 40160464.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343917 PEPMASS=280.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h3-13H2,1-2H3,(H,15,16,17) INCHIAUX=FYTVRPISPFFLKJ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343917 SCANS=890 57.068439 170652.34375 57.070759 2029019.875 58.063438 139424.859375 58.065941 1915132.75 58.55138 129283.9375 58.941582 129999.757812 58.957661 131339.3125 70.046928 599631.5625 70.050529 172411.125 70.664093 142479.359375 71.086243 1114673.75 72.081383 177768.65625 76.704933 161022.09375 85.1017 1414823.0 92.553047 220966.921875 95.79261 177395.90625 96.995758 309411.03125 121.064789 257246.46875 122.027077 1309050.375 122.068001 449409.28125 138.022064 459521.5625 140.037399 57553924.0 152.037888 301164.9375 184.205734 9532860.0 198.221115 2590321.75 204.012833 156425.234375 259.940247 168020.421875 280.129181 1489345.875 280.143921 986537.3125 280.193542 244312640.0 280.244049 1644014.5 280.256744 1812916.75 280.276611 579020.875 END IONS BEGIN IONS TITLE=CCMSLIB00016343918 PEPMASS=280.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h3-13H2,1-2H3,(H,15,16,17) INCHIAUX=FYTVRPISPFFLKJ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343918 SCANS=891 57.070782 833995.3125 58.065948 722067.8125 63.570671 146082.171875 69.156357 126292.3125 70.047523 140845.296875 71.086273 427445.65625 80.955292 133393.0625 85.10173 603966.625 85.164818 175403.984375 87.873947 131915.46875 92.549873 166017.28125 96.696342 131881.296875 105.05957 143719.59375 105.522629 145996.53125 122.027092 572885.4375 140.037445 26628574.0 184.205826 4224199.5 198.221237 1070719.75 236.333893 170414.03125 280.128998 822721.3125 280.143951 518355.03125 280.193604 123981944.0 280.257935 770376.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343919 PEPMASS=280.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h3-13H2,1-2H3,(H,15,16,17) INCHIAUX=FYTVRPISPFFLKJ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:4705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343919 SCANS=892 55.05484 2113.445801 57.070751 24483.708984 58.06599 20949.947266 69.070351 2191.077148 70.046928 6433.214844 70.050293 2875.671875 71.086159 12062.103516 83.061012 3803.898193 83.08593 4108.750977 85.101677 15328.503906 92.54969 4170.641602 95.061127 2912.715332 103.676552 2830.067627 117.069878 4861.501953 118.086182 3031.713135 121.065063 6852.999512 122.027046 11188.095703 122.068161 11381.365234 123.070961 3024.087402 124.086937 6847.447266 126.737518 2531.352051 128.780548 2303.6875 136.244919 2868.005371 138.021942 3805.723877 140.037354 609909.6875 142.033112 17618.810547 149.023087 41678.457031 149.033905 3407.957031 150.02626 32420.552734 152.037567 3814.566406 154.033035 13428.110352 159.173294 2986.818359 174.091156 2607.025391 184.205719 95339.164062 198.221283 35311.863281 219.057022 3046.373291 220.06073 8482.628906 220.17128 2464.605957 227.611816 2865.140137 252.242737 57634.691406 262.180176 4652.549805 280.096436 62194.03125 280.128693 25184.451172 280.193604 3455867.75 280.244598 15890.905273 280.27475 54683.261719 280.312469 2880.704834 END IONS BEGIN IONS TITLE=CCMSLIB00016343920 PEPMASS=280.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h3-13H2,1-2H3,(H,15,16,17) INCHIAUX=FYTVRPISPFFLKJ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:4916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343920 SCANS=893 63.952309 1583.801147 84.273819 1671.943726 85.505562 2044.370728 140.037094 6265.977539 184.206848 2395.062256 184.994858 2284.870361 198.220276 2388.512695 280.094971 4628.89209 280.191925 32361.388672 280.274475 7446.71875 285.151428 2143.066895 END IONS BEGIN IONS TITLE=CCMSLIB00016343921 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H31NO4/c1-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13(2)21-14(3)18/h13,15,17H,4-12H2,1-3H3,(H,19,20)/t13-,15+/m1/s1 INCHIAUX=OWNNJALJXBHAIW-HIFRSBDPSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343921 SCANS=894 51.218391 21561.378906 56.05035 312758.0 57.034409 27186.199219 57.068119 21408.923828 57.07074 364726.46875 58.065811 35327.128906 60.5518 53939.019531 66.122742 24086.802734 69.922523 25098.916016 70.062462 28041.337891 70.065842 295530.25 71.021103 24387.34375 71.086243 426434.21875 72.081482 131305.453125 73.250183 27024.769531 74.060547 92774.046875 74.483727 25478.041016 81.070969 46798.894531 83.086021 77585.414062 84.044724 31609.068359 84.080917 37239.039062 84.544617 27488.277344 85.028648 34952.347656 85.101753 674858.625 88.076088 121346.046875 92.547096 64328.089844 92.553688 159791.296875 97.101448 43102.828125 98.060677 136921.96875 99.117149 57814.789062 102.048424 39017.917969 102.05529 1239523.375 102.061012 21847.533203 102.062202 37280.539062 108.23558 23107.537109 112.112259 74609.335938 116.07077 1120038.375 118.065109 75881.953125 120.065514 51179.261719 123.779282 24734.269531 126.127831 49853.472656 130.086273 27122.443359 132.080627 362396.90625 133.084427 200574.015625 141.163101 34722.554688 144.080643 4031459.0 145.049622 526734.3125 145.084106 3910341.75 145.092834 44969.269531 156.174454 68472.757812 168.174194 52173.066406 170.175003 57923.222656 170.190063 2325854.5 171.193604 2733884.25 171.205078 27308.894531 181.474289 25237.640625 186.185272 81210.335938 196.20578 3478422.25 198.221405 422073.125 214.199249 26796.384766 214.216217 1647995.125 216.196167 34550.734375 224.200546 1830717.625 239.086578 28599.224609 240.195023 37068.574219 242.131073 35932.507812 242.160248 153521.015625 242.211029 21207484.0 242.252533 80632.132812 242.26265 157855.859375 256.199371 63375.078125 256.204163 35638.488281 256.226654 1389184.125 256.973083 28848.398438 260.192657 41731.445312 260.200958 37534.558594 260.221558 2195472.25 260.249878 68396.507812 266.211609 39371.558594 284.221619 307625.28125 296.513641 26930.53125 302.141541 28884.763672 302.180481 1118674.75 302.232727 10011398.0 302.266632 1842640.375 END IONS BEGIN IONS TITLE=CCMSLIB00016343922 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H31NO4/c1-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13(2)21-14(3)18/h13,15,17H,4-12H2,1-3H3,(H,19,20)/t13-,15+/m1/s1 INCHIAUX=OWNNJALJXBHAIW-HIFRSBDPSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343922 SCANS=895 52.04026 14828.922852 54.682461 14669.001953 56.022739 16247.035156 56.049858 101784.664062 56.248859 15417.030273 57.070702 129812.164062 60.22168 17369.230469 63.93187 18160.539062 65.270844 16327.097656 67.295303 19015.712891 69.037521 16940.138672 70.065323 82936.070312 71.086273 116843.765625 71.089378 30562.5625 72.080933 35984.761719 74.060471 34008.273438 83.085983 17816.240234 84.080833 21466.382812 85.028603 17989.921875 85.1017 178362.453125 88.075897 49580.257812 92.548073 64456.242188 92.554688 78597.15625 97.101463 20689.619141 98.060089 53687.894531 100.454689 19798.710938 102.05529 457943.625 112.112358 28908.886719 116.070778 353010.59375 117.069557 20404.224609 118.064743 74277.34375 118.072502 33026.019531 119.06813 69546.859375 124.708107 19556.107422 127.120621 18954.535156 132.080582 587845.8125 133.084061 499616.0625 143.073318 27399.615234 144.056656 43826.488281 144.080612 7467536.5 144.103745 57818.136719 145.050629 189963.734375 145.084076 7198128.0 145.093414 49964.871094 158.189728 24858.078125 170.160507 26122.783203 170.190048 4664602.0 171.193527 5235807.5 184.206223 36514.5 185.209915 26013.246094 196.187424 40726.226562 196.191269 19537.447266 196.205643 1070934.25 196.233109 25290.109375 198.221512 155588.859375 214.21637 495175.9375 214.235962 37137.492188 224.200546 645260.0 242.161087 67966.875 242.189621 118991.539062 242.210938 7591584.5 242.240204 29511.001953 256.226471 459329.84375 257.059326 20379.917969 260.221558 795810.4375 260.249817 28315.607422 284.22287 87115.710938 290.946289 22013.693359 302.177979 990352.125 302.233124 3627080.25 302.268005 3815410.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343923 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H31NO4/c1-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13(2)21-14(3)18/h13,15,17H,4-12H2,1-3H3,(H,19,20)/t13-,15+/m1/s1 INCHIAUX=OWNNJALJXBHAIW-HIFRSBDPSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:4678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343923 SCANS=896 56.036381 2251.020508 56.608978 2238.968018 57.034229 2506.597656 57.07066 4617.285156 67.054878 5280.678223 68.259758 2085.649414 69.070503 2395.259033 69.148743 2005.110596 71.04969 3282.256592 71.086067 5603.761719 78.514732 2258.424561 79.05442 3179.963135 81.070358 13883.705078 83.085854 6399.418457 84.815773 2093.123535 85.02877 2114.303467 85.065247 7122.67334 85.10141 4033.179443 92.548393 2521.902344 92.553627 4947.192871 93.070152 5679.272461 93.524147 2494.619141 95.049538 4789.67041 95.085899 25087.396484 97.065002 4531.874512 97.101357 6628.401367 99.044067 6741.441406 99.080841 6060.90332 101.023643 2999.043213 105.070374 4376.245117 107.085793 10904.720703 109.053879 2103.157227 109.064888 4903.580566 109.101387 20958.554688 110.733482 2141.024658 110.892357 2222.408447 111.044296 6488.67334 111.080254 6807.976074 111.116638 3109.724121 113.059883 13652.185547 113.0961 14643.869141 115.039139 2513.720703 119.085388 6671.023926 120.065529 2655.16333 121.10128 24462.009766 123.080208 8877.475586 123.116638 14374.850586 125.059647 4828.280273 125.096481 12685.508789 127.075142 8538.132812 127.111671 8407.333008 129.054626 3042.683105 131.069916 2442.231201 131.085114 3939.825195 133.101089 12032.791992 135.080002 4350.326172 135.116623 13281.46582 137.09639 11155.02832 137.104889 2561.637207 137.132019 8104.265137 139.07489 3677.312012 139.111389 6349.857422 141.090668 7183.489258 141.127151 7610.005859 143.070847 2630.348877 144.080566 19185.730469 145.084091 18942.787109 145.100967 4493.23291 147.116516 15170.104492 149.095764 3980.85376 149.132492 11276.268555 151.111282 10276.400391 153.091019 4835.010254 153.126694 2655.229492 155.106247 11087.035156 155.142532 8017.256348 157.085648 3343.729492 157.100525 2280.867188 159.116043 3413.305176 161.081482 2571.074219 161.131668 5270.657715 163.147339 5248.44873 165.090698 2375.624268 165.127319 6613.715332 167.106659 3089.739258 169.085342 2689.126953 169.122406 14322.727539 169.158356 5674.765137 170.19017 13111.631836 171.116669 3077.060059 171.193573 11395.853516 173.131729 4509.05957 175.147644 4832.598145 177.162079 2476.915527 179.142715 3866.134521 183.137482 12150.510742 183.173172 2999.526855 187.148392 3041.366211 189.111893 8634.989258 189.162872 7243.691895 193.158066 4218.496582 197.153198 6840.339355 203.126999 6244.972168 203.179138 59057.0 205.195496 2763.062744 207.138184 2627.507324 207.174042 13770.641602 211.168762 8965.292969 213.163315 7836.145508 218.659836 2432.802734 221.155182 3406.563721 221.189651 58728.25 225.184753 23854.455078 231.17363 9221.476562 239.163269 4699.980469 239.200012 93418.390625 241.235565 15936.169922 242.210892 2554.249756 243.194992 15169.266602 249.113464 3675.465088 249.146332 3547.231201 249.184357 148048.046875 249.221878 3766.258789 267.12146 3459.119629 267.131836 3140.186768 267.194916 434982.53125 285.205566 15984.920898 302.099609 3243.185303 302.175842 7278.855469 302.211029 4683.750977 302.267487 15936.458008 302.30423 21626.859375 307.752563 2711.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016343924 PEPMASS=360.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33NO6/c1-2-3-4-5-6-7-8-9-13-19-15(18(23)24)12-14-25-17(22)11-10-16(20)21/h15,19H,2-14H2,1H3,(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=ZZBOFCCOKMHAQB-HNNXBMFYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343924 SCANS=897 51.533451 12378.899414 56.05032 93941.335938 57.070889 93592.117188 57.073051 19694.951172 60.045231 24958.359375 60.551819 17509.839844 70.065819 537742.875 71.086189 69425.1875 73.028923 25771.201172 74.024178 69457.085938 74.060707 379752.1875 75.044548 22785.994141 83.086121 15920.155273 84.044777 66293.546875 85.028801 23634.382812 85.101723 128105.382812 88.039871 260739.796875 90.057747 23470.845703 92.550774 29693.056641 101.023651 299623.96875 102.045181 24165.666016 102.048286 30881.832031 102.055252 1313443.5 102.060883 19734.365234 102.062263 33333.632812 103.039146 75899.882812 105.07003 104883.460938 120.065521 138573.203125 121.167824 16681.777344 132.442657 17664.087891 139.233551 19250.345703 151.612869 18138.970703 157.048767 23565.412109 158.188492 24675.785156 170.190018 74381.179688 174.090729 22148.505859 178.726868 17002.457031 184.059433 23826.365234 184.205139 44629.113281 189.977249 19404.597656 196.168488 41862.417969 196.205734 7101632.0 203.054688 139062.59375 209.907104 20090.970703 214.180176 258451.109375 214.21611 3012266.5 220.081238 26312.626953 224.200195 50146.976562 233.510193 19073.119141 242.15979 63196.859375 242.210968 9980993.0 242.250488 39823.871094 242.262589 74155.570312 255.653503 16222.675781 260.221527 3574038.25 314.231659 41697.671875 342.226715 43284.046875 360.117432 35742.574219 360.14389 113284.875 360.162781 78754.976562 360.237244 15991269.0 360.311432 94950.117188 360.332336 71595.171875 360.356384 284896.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343925 PEPMASS=262.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C18H31N/c1-2-3-4-5-6-7-8-12-16-19-17-15-18-13-10-9-11-14-18/h9-11,13-14,19H,2-8,12,15-17H2,1H3 INCHIAUX=UDJJFIWNQGRINB-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343925 SCANS=898 57.07082 1100107.875 65.561958 1936061.0 71.086449 942592.875 77.039162 825117.25 79.054947 2608873.75 85.101883 1818286.875 92.549309 2879289.5 92.555511 963312.3125 94.257233 607394.375 95.049339 830206.875 103.054787 2699240.75 105.055679 3217395.5 105.070168 451323008.0 105.081512 1572283.375 105.084953 3063454.75 105.088951 1427769.875 119.085129 720499.8125 122.09581 3581881.75 135.682022 717714.8125 146.096634 652778.25 148.47818 703429.4375 158.19014 1515548.875 170.190002 18777814.0 200.519699 901355.375 262.145081 1398651.75 262.194122 6715778.0 262.207703 4910501.0 262.252441 937662592.0 262.310425 6110536.0 262.375153 1397034.625 END IONS BEGIN IONS TITLE=CCMSLIB00016343926 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H32N2O/c1-2-3-4-5-6-7-8-9-13-21-14-12-17-16-22-20-11-10-18(23)15-19(17)20/h10-11,15-16,21-23H,2-9,12-14H2,1H3 INCHIAUX=DZRRDRQBCOBBGJ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343926 SCANS=899 53.003231 3216.813232 54.723389 3689.018799 57.070889 12727.996094 63.023979 3556.398193 66.220581 3647.430908 67.549492 3507.415283 70.06601 5105.967285 71.086433 4161.175781 72.935402 3433.639404 77.039467 6159.425293 79.313118 6518.581055 83.085968 15698.147461 84.081207 12833.703125 85.101791 8844.772461 92.547234 6109.793945 92.553574 26667.550781 97.101662 5773.372559 98.096764 10286.484375 103.054558 6329.489746 105.070251 8935.396484 115.054283 50098.988281 117.057358 22007.619141 120.080307 4882.533203 130.065521 8148.983887 131.048599 9148.478516 132.044327 8287.189453 132.080734 169048.71875 133.051697 12195.966797 133.064224 20819.314453 134.05986 220108.03125 142.065643 21992.505859 143.073135 9387.924805 144.080582 395313.21875 146.060226 7393.683594 148.075439 1451446.125 156.174591 15273.860352 158.190033 22946.582031 159.067459 15848.545898 160.02417 14816.798828 160.047394 105203.679688 160.075439 15882243.0 160.103088 101147.507812 160.111099 39619.015625 160.127716 9192.141602 160.134277 17212.638672 162.091263 7315.856934 168.1745 48087.363281 170.150864 11335.276367 170.159561 38831.089844 170.166077 15131.544922 170.190002 5343938.5 170.214096 36057.800781 170.220215 38951.503906 170.228714 12921.237305 174.090591 29844.316406 184.206558 28674.613281 186.185165 160351.59375 196.204666 5465.144043 299.24823 58870.015625 317.180664 15826.337891 317.258057 2417352.0 317.334442 18278.326172 END IONS BEGIN IONS TITLE=CCMSLIB00016343927 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H32N2O/c1-2-3-4-5-6-7-8-9-13-21-14-12-17-16-22-20-11-10-18(23)15-19(17)20/h10-11,15-16,21-23H,2-9,12-14H2,1H3 INCHIAUX=DZRRDRQBCOBBGJ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343927 SCANS=900 50.181 1786.645874 54.646839 1705.439453 79.881432 1922.937134 84.080963 2064.588135 92.550133 6674.526855 105.410744 2260.803711 118.049713 5362.095215 124.937973 2295.411865 127.777618 2303.775391 130.275864 2299.160156 134.059113 3490.135254 148.0755 24697.345703 150.493088 2182.186035 151.984375 2842.558838 160.075439 268683.125 160.086441 3428.179932 160.97319 2254.522461 169.995071 39327.570312 170.190033 100456.507812 191.977036 161084.265625 196.205505 10576.589844 231.280197 2412.080811 242.209915 2269.117676 285.79187 2470.964355 300.223267 2182.736328 317.000519 13563.893555 317.257202 26723.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016343928 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h13H,2-12H2,1H3,(H,14,15,16) INCHIAUX=KKRUDBJEDKHLJK-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343928 SCANS=901 56.667629 2717.413086 57.068081 3749.570557 57.07074 61861.839844 57.073521 3782.13623 58.063339 4707.438477 58.065979 44842.789062 66.543427 8083.383789 71.08622 41849.152344 76.600037 2761.717529 83.060913 59530.667969 85.101677 55883.046875 88.166771 2917.244385 92.552162 21625.517578 93.028236 2744.396729 95.060806 72681.882812 96.025337 2987.859375 102.318329 3742.355469 105.070229 7199.055176 106.073227 6818.077637 108.004433 6473.463379 108.011597 94230.367188 108.018913 6005.288086 112.087044 30238.554688 126.002739 4991.429199 126.021957 896082.8125 139.105972 4567.047363 140.037231 19587.923828 143.692108 3365.242676 156.9785 3580.800781 170.190292 22605.753906 172.205429 23828.322266 179.455688 2959.611572 184.171799 5045.325684 184.205765 505571.03125 228.628281 3300.873779 248.21196 6702.918945 252.242844 3418.879395 264.242401 18673.134766 266.11853 21507.507812 266.13092 14883.066406 266.178131 3026889.25 266.217255 27925.242188 266.224609 82408.859375 266.258392 1855804.25 266.304596 8503.990234 266.318512 13818.485352 END IONS BEGIN IONS TITLE=CCMSLIB00016343929 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h13H,2-12H2,1H3,(H,14,15,16) INCHIAUX=KKRUDBJEDKHLJK-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343929 SCANS=902 50.831699 6555.893066 53.074341 6566.742676 57.06802 12259.53125 57.070709 180383.75 66.543442 15524.115234 71.086212 103525.9375 71.090134 10082.229492 83.061043 27173.117188 85.101669 130515.1875 87.384361 6681.067383 90.868782 6760.055176 92.549873 11414.210938 92.555367 6649.283691 95.060707 17492.107422 97.274361 7106.880859 104.019348 6976.962402 108.011589 240336.046875 108.018951 11203.90918 112.087273 9510.43457 121.649712 6706.382812 124.087067 24743.117188 126.021919 2305080.25 143.956558 6884.093262 152.138306 7133.911133 152.637848 6852.112305 170.189911 48697.230469 184.170212 12668.713867 184.205673 161882.546875 248.211929 18877.488281 266.085236 13727.681641 266.118744 57261.386719 266.130798 37095.019531 266.177917 7280285.5 266.22406 145970.4375 266.23764 24982.285156 266.258301 364500.3125 266.282013 7941.887207 266.711884 6947.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016343930 PEPMASS=301.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H32N2/c1-2-3-4-5-6-7-8-11-15-21-16-14-18-17-22-20-13-10-9-12-19(18)20/h9-10,12-13,17,21-22H,2-8,11,14-16H2,1H3 INCHIAUX=NWZRIFMXAMDUOK-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343930 SCANS=903 57.071041 23203.931641 57.783981 9793.807617 60.423119 11283.580078 66.216637 11190.019531 69.2687 11551.099609 75.314774 12922.283203 86.948608 11665.205078 92.096321 14162.329102 92.551247 43125.953125 97.639938 13091.830078 117.069771 37175.1875 118.065277 128379.9375 123.548157 13168.699219 132.080704 930355.6875 132.088593 12428.106445 132.091309 15717.429688 143.072601 36898.113281 144.036911 15639.751953 144.056961 85671.046875 144.061707 50643.59375 144.080643 11706998.0 144.09935 88556.320312 144.103912 87914.710938 144.110931 30565.513672 144.130173 18322.916016 158.190506 17648.876953 170.159744 51005.832031 170.16571 32338.648438 170.190079 7371202.0 174.091293 13246.744141 284.194611 18205.25 284.232239 14072.285156 301.263306 2971273.5 301.299713 26327.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016343931 PEPMASS=301.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H32N2/c1-2-3-4-5-6-7-8-11-15-21-16-14-18-17-22-20-13-10-9-12-19(18)20/h9-10,12-13,17,21-22H,2-8,11,14-16H2,1H3 INCHIAUX=NWZRIFMXAMDUOK-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343931 SCANS=904 50.86021 39933.21875 61.114128 36232.980469 68.940857 33891.542969 77.745819 32956.417969 92.55368 83192.898438 117.069794 91391.84375 118.065193 279647.25 121.339417 43331.679688 132.080734 1522771.875 132.088974 32993.863281 138.023376 38932.300781 143.072662 85746.289062 144.080658 20945876.0 144.104111 154166.515625 162.147156 42789.648438 170.190109 13011977.0 184.206146 41545.324219 198.222427 49535.871094 242.211884 52938.582031 287.657166 38702.226562 301.263367 5288108.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343932 PEPMASS=301.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H32N2/c1-2-3-4-5-6-7-8-11-15-21-16-14-18-17-22-20-13-10-9-12-19(18)20/h9-10,12-13,17,21-22H,2-8,11,14-16H2,1H3 INCHIAUX=NWZRIFMXAMDUOK-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:4707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343932 SCANS=905 52.726952 1944.000122 53.0923 1706.136353 63.367531 1528.598145 71.049347 1763.305786 74.329819 1807.723389 91.047157 2073.915527 92.552727 3755.602539 95.085609 2260.843994 104.5243 2226.756836 109.101059 2943.523926 115.032272 6181.032715 118.065117 3982.36499 119.023613 2451.708008 123.080467 2661.9375 132.080536 33601.644531 144.080566 487786.65625 161.037842 7850.90625 163.147568 2723.728271 168.489807 2199.121582 170.189972 341117.21875 170.689438 2345.198242 226.892624 4652.699219 236.878616 4093.800537 237.184677 2353.028076 240.231674 52980.140625 242.416 2686.362793 247.168716 2293.397461 254.888382 8946.464844 265.178253 3722.537842 266.221436 2358.417725 274.18277 3789.393311 283.189667 2644.788086 286.074921 3212.792725 301.097015 15612.609375 301.164398 8424.371094 301.193756 174306.703125 301.261139 52383.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016343933 PEPMASS=278.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-15-19-16-14-17-10-12-18(20)13-11-17/h10-13,19-20H,2-9,14-16H2,1H3 INCHIAUX=UEFHCJRFAQNRPS-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343933 SCANS=906 50.016411 3183.283936 50.495651 2345.563232 51.023941 2442.243164 53.039589 3442.82251 55.919769 2364.060303 57.07074 6747.933105 69.560722 7955.211426 70.394043 3022.676514 71.086166 8742.707031 77.039467 8306.922852 85.101624 10825.84082 91.054649 31765.308594 92.550491 4167.369629 93.070312 84895.851562 95.049477 12856.294922 103.054649 43832.964844 105.063004 6235.693359 105.070152 166610.609375 107.031616 2754.805176 120.0811 3565.100342 120.422989 2787.012451 121.026604 5341.350586 121.035912 4986.247559 121.046448 30140.802734 121.06488 4765329.0 121.082817 33482.128906 121.088516 15396.030273 121.098747 7672.054688 121.107948 3021.383545 124.926109 4660.64209 134.09639 39975.929688 138.091705 3453.452393 148.111664 3362.632568 158.190125 526477.625 168.317657 2881.107422 170.189972 7627.481934 196.061691 3027.206055 199.002609 3447.681396 232.189545 11656.941406 260.209015 3737.959961 260.237 206355.984375 260.265503 5438.781738 278.247437 3741153.75 278.296722 23138.283203 278.310638 21570.335938 278.329346 10667.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016343934 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-15-19-16-14-17-10-12-18(20)13-11-17/h10-13,19-20H,2-9,14-16H2,1H3 INCHIAUX=UEFHCJRFAQNRPS-UHFFFAOYSA-N PUBMED=decanal_Amine_batch2_P2_B11.mzML:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343934 SCANS=907 53.202271 10758.175781 55.61269 9612.253906 64.257133 9788.163086 65.507446 9430.177734 69.560539 18973.683594 71.086151 11886.620117 85.101677 24482.671875 91.05471 47215.855469 92.548668 48184.171875 92.555107 30827.203125 92.684647 10662.040039 93.070229 139391.984375 95.049477 20419.644531 103.054192 63480.972656 105.070183 39355.621094 109.076332 38305.441406 121.046539 57122.433594 121.050858 39613.035156 121.064827 8311924.0 121.082764 54064.421875 121.087952 17708.478516 144.454742 12312.333008 144.646881 11660.691406 158.176636 22724.318359 158.190048 949014.0625 158.203949 17494.507812 169.184067 11843.848633 170.190079 27100.6875 238.094513 13566.911133 260.236389 56265.332031 278.247223 6857688.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343935 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-13-18-16-14(17(20)21)11-10-12-15(16)19/h10-12,18-19H,2-9,13H2,1H3,(H,20,21) INCHIAUX=GMGGERGZFTXJQU-UHFFFAOYSA-N PUBMED=decanal_Amine_batch4_P4_B11.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343935 SCANS=908 55.05513 15221.313477 57.068111 10251.146484 57.070782 137061.6875 61.683769 4391.354004 64.54528 12617.392578 69.047539 17144.785156 69.050941 5046.475586 69.070641 43338.234375 71.086197 104959.414062 71.244423 5754.163574 73.550201 13261.920898 75.666328 3938.595215 80.05027 7574.770508 80.88401 4487.818848 83.086197 43595.535156 85.101723 110803.421875 91.054657 5211.029297 94.065727 4823.350098 95.086098 6011.269531 97.101471 16315.350586 105.967056 5450.279785 106.065536 5290.512695 107.049408 6974.70752 108.044601 8806.847656 108.298401 4955.127441 109.05233 5252.0 110.060188 58379.296875 113.107567 27496.626953 122.060066 286118.9375 124.075699 37993.835938 124.086182 9634.695312 125.059792 4539.649414 125.091301 5383.165039 129.070526 5301.556152 130.066254 4950.509277 131.049042 15469.40625 132.081848 8745.700195 133.064728 11342.633789 134.059952 537344.4375 136.017517 18851.613281 136.022598 15201.077148 136.039169 2930977.0 136.060593 18858.609375 136.074341 46129.664062 137.045593 189312.796875 137.059265 16936.330078 138.054718 124849.953125 139.062897 5449.044922 140.056931 4958.566406 143.049118 12959.436523 145.064926 11928.298828 146.050476 4461.723633 146.059875 259267.6875 147.044067 10381.416992 147.068176 7902.630859 148.075684 57082.742188 149.046295 5116.924316 150.054779 483574.5625 150.067154 9795.928711 150.090912 24248.367188 152.070694 33706.566406 153.04303 9388.955078 154.049622 510477.9375 155.143021 12896.227539 157.064835 12229.672852 158.19101 6230.82666 159.066956 25810.724609 159.079437 5239.994629 159.111877 8253.959961 160.075394 261070.8125 161.059509 20745.884766 162.05484 19157.960938 162.090851 13538.31543 163.062592 20547.707031 164.070358 43345.523438 166.08667 9714.75 171.080185 5147.336426 172.075485 10957.984375 173.082962 7313.155762 174.091217 48157.152344 176.107269 6798.240234 178.085739 23358.546875 185.095337 8231.433594 187.098053 10729.819336 188.106827 14839.355469 192.101837 14872.912109 202.12265 6658.997559 216.138184 6295.302734 220.134338 4974.539062 230.188721 9587.219727 237.758057 6221.130859 246.184555 69121.578125 248.200806 35969.203125 250.216263 22441.314453 258.128326 26803.287109 258.184875 4835177.5 259.168335 16690.582031 276.114288 18692.96875 276.133057 58277.933594 276.145477 54304.886719 276.195404 8330543.5 276.243958 28471.509766 276.258545 59160.078125 276.276001 20942.380859 276.328796 7252.438965 277.201874 77538.234375 294.116974 14658.410156 294.13681 48961.582031 294.150696 31411.417969 294.20575 6590460.5 294.261902 23937.390625 294.274933 57583.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016343936 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-13-18-16-14(17(20)21)11-10-12-15(16)19/h10-12,18-19H,2-9,13H2,1H3,(H,20,21) INCHIAUX=GMGGERGZFTXJQU-UHFFFAOYSA-N PUBMED=decanal_Amine_batch4_P4_B11.mzML:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343936 SCANS=909 57.070358 8887.527344 64.528091 2586.365723 65.18235 1888.082642 69.070236 5020.293457 71.085777 6666.487305 82.816498 2297.320068 83.08596 3899.74585 85.101479 5730.671387 92.5513 11386.960938 95.077568 5343.023438 110.059853 5151.206543 112.103867 2301.152588 118.845253 2111.061035 122.060097 22205.505859 124.074677 3166.412842 124.086723 3895.348145 134.050278 3278.231934 134.059799 41726.667969 136.039139 234541.875 136.048599 3276.313965 136.075226 7591.849121 137.045578 3490.264893 138.054092 7942.686523 140.246124 2200.539062 146.06015 19559.607422 148.075378 5154.746094 150.054779 39249.800781 150.090973 5741.576172 154.049576 39372.332031 157.064224 3699.097656 160.075546 19281.345703 161.059875 2366.903809 164.06955 4983.489258 192.101791 2803.643799 208.16481 3838.779541 230.110504 2289.234619 246.185272 3342.099121 248.200714 3178.775879 258.184753 391375.53125 276.133179 3720.734863 276.195312 700540.375 276.219574 14672.097656 276.259186 4690.311523 277.199921 2599.058105 294.136902 3748.957764 294.205902 552918.125 294.23584 19422.992188 294.272675 16069.954102 END IONS BEGIN IONS TITLE=CCMSLIB00016343937 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C16H27NO/c1-2-3-4-5-6-7-8-9-14-17-15-10-12-16(18)13-11-15/h10-13,17-18H,2-9,14H2,1H3 INCHIAUX=XOAJCTZLSXGBHZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch4_P4_B11.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343937 SCANS=910 51.147499 5077.849609 55.05521 6214.068848 57.07074 247070.03125 57.073559 11776.033203 61.75523 5490.124023 62.55291 27324.650391 65.039551 6995.373535 71.082451 12265.759766 71.086243 208409.875 71.090157 10320.677734 73.065643 5187.424805 74.164413 5455.710938 85.101753 214862.390625 85.105766 4787.964355 89.373444 6496.486816 92.049728 37377.890625 92.551918 23969.480469 93.057831 6870.646484 99.117203 6215.42627 106.065437 9766.405273 107.049294 17326.962891 108.044563 41509.65625 109.046944 4870.241211 109.052437 325405.9375 110.044769 15128.882812 110.060303 2459181.25 111.043633 13042.884766 122.060051 78752.609375 123.06797 1132819.875 124.075737 2270635.25 135.116837 8392.25293 136.076202 25014.044922 137.081284 8246.716797 162.090973 14958.793945 170.183853 6370.022949 194.137955 8378.75 204.138474 14141.296875 232.133041 10012.263672 235.192459 35328.589844 250.131744 13610.77832 250.14566 48473.492188 250.162048 69861.65625 250.173508 66405.359375 250.216141 11539769.0 250.25946 59947.359375 250.270233 83252.273438 250.285278 28272.041016 END IONS BEGIN IONS TITLE=CCMSLIB00016343938 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C17H29NO/c1-3-4-5-6-7-8-9-10-15-18-16-11-13-17(19-2)14-12-16/h11-14,18H,3-10,15H2,1-2H3 INCHIAUX=JJBKULCJBJQXRA-UHFFFAOYSA-N PUBMED=decanal_Amine_batch4_P4_B11.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343938 SCANS=911 51.181591 223670.484375 53.290329 185472.28125 57.07077 2483164.75 61.222511 197712.96875 65.141472 210599.390625 66.057388 299130.09375 71.086151 1009114.1875 74.785294 224784.375 75.19355 241176.5625 76.763733 243346.625 77.793327 205006.8125 85.101738 1837106.875 91.47451 242093.421875 92.548653 619471.0625 92.554832 681184.3125 93.057892 290413.90625 108.044472 1404234.125 109.045578 511353.4375 109.052437 6608239.5 111.765869 230872.71875 114.39695 317089.84375 122.060226 1275723.875 123.060661 418304.375 123.067886 23083102.0 123.080887 348287.8125 124.075706 46044928.0 136.075287 2061957.625 137.079086 1833639.5 147.076782 247958.890625 168.747513 313206.34375 232.131683 337479.625 245.73671 243308.1875 249.208237 645055.75 264.157349 419041.21875 264.173584 1069095.375 264.231689 151065792.0 264.278442 749294.4375 264.290314 1032404.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343939 PEPMASS=424.255 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C20H33N5O5/c1-2-3-4-5-6-7-8-9-10-21-20-23-17-14(18(29)24-20)22-12-25(17)19-16(28)15(27)13(11-26)30-19/h12-13,15-16,19,26-28H,2-11H2,1H3,(H2,21,23,24,29)/t13-,15-,16-,19-/m1/s1 INCHIAUX=LEWRFNVIUKVRAF-NVQRDWNXSA-N PUBMED=decanal_Amine_batch4_P4_B11.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343939 SCANS=912 56.58289 2311.653809 57.0709 3352.733154 64.342239 2690.115234 71.086388 3697.604492 73.051422 12477.332031 73.055206 5485.969727 74.122978 2538.936523 89.060387 4954.512695 106.065369 5544.323242 117.036751 4086.773926 122.071091 10702.109375 124.087044 32764.207031 128.045425 4741.687988 132.339996 3104.566895 133.049271 3399.272217 134.523132 3053.93042 135.031036 11105.834961 135.115845 4361.867188 137.045807 8859.99707 148.11174 20825.609375 150.094269 9970.708984 151.050827 4079.102539 152.056503 271490.0 153.04068 33315.59375 160.041565 3574.782715 160.078201 8734.396484 165.255371 3199.632324 174.055008 3623.915039 182.109894 13066.795898 193.133743 7542.308105 209.120972 5031.535645 260.14267 5689.396484 269.142731 91820.234375 275.186005 9893.320312 275.217651 3466.892822 292.087708 6027.44043 292.104279 5772.694824 292.143768 32702.041016 292.212585 5377406.0 292.281067 30236.001953 293.196198 38359.46875 327.165955 17779.632812 424.189117 7250.283203 424.253357 6243.119629 424.340607 18917.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016343940 PEPMASS=266.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO7/c12-5-8(14)7(13)4-11-6(10(17)18)2-1-3-9(15)16/h6-8,11-14H,1-5H2,(H,15,16)(H,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=DTKUXQVLYVTHRJ-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343940 SCANS=913 53.497082 1662.32666 54.150509 2221.650391 68.050339 1996.519287 68.13665 1779.557617 69.034241 3560.493408 70.034286 1587.053833 72.045067 2674.920898 75.027 6496.632324 84.045158 2808.832275 86.060768 3122.412598 87.044617 10036.436523 91.054871 1971.437378 92.551941 7093.409668 97.926483 1804.027954 100.618553 1972.112549 102.055313 26014.474609 104.070717 6176.974121 110.060516 5153.839844 111.723969 2186.931396 114.055153 12965.208008 116.070709 18487.048828 117.05481 2924.250977 120.065559 4163.081055 128.07074 9697.429688 132.065369 8933.126953 133.100815 3111.552002 144.065277 5134.296387 145.049545 26956.675781 146.081085 21864.597656 156.065109 11400.665039 162.075287 2685.938965 164.091675 11869.77832 167.917389 2074.220947 170.080856 3371.647217 174.075684 6908.706543 188.091431 50378.46875 200.211609 2218.361084 206.102188 201858.875 224.112274 18211.8125 248.109283 16730.777344 248.131729 8942.992188 256.490936 2090.456055 266.122955 187014.859375 266.154602 6402.978516 END IONS BEGIN IONS TITLE=CCMSLIB00016343941 PEPMASS=266.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO7/c12-5-8(14)7(13)4-11-6(10(17)18)2-1-3-9(15)16/h6-8,11-14H,1-5H2,(H,15,16)(H,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=DTKUXQVLYVTHRJ-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:2924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343941 SCANS=914 59.99292 1557.672852 75.342987 1752.840576 78.064201 1779.33252 81.90097 2050.436279 86.44278 1620.426147 87.044289 1681.88147 91.054947 3336.767822 92.549011 9484.585938 92.555603 6879.394531 98.060638 8688.769531 104.070969 2906.993652 105.070267 5279.324219 112.076233 2905.090088 113.708572 1779.623169 116.070877 3077.541504 119.040909 1684.031982 128.070999 6579.129883 130.086502 6499.422852 133.101395 11467.393555 133.549484 1961.227539 142.086594 3626.429443 144.065628 6104.79541 145.084671 5131.026855 166.086761 3967.429443 174.076385 4595.155762 184.096863 4416.140137 202.107483 14986.525391 206.102722 4867.553711 220.09996 4561.723145 220.117752 80198.1875 230.102142 9679.300781 248.113037 4232.699219 266.124298 110191.523438 266.156586 13487.53418 END IONS BEGIN IONS TITLE=CCMSLIB00016343942 PEPMASS=266.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO7/c12-5-8(14)7(13)4-11-6(10(17)18)2-1-3-9(15)16/h6-8,11-14H,1-5H2,(H,15,16)(H,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=DTKUXQVLYVTHRJ-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:2545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343942 SCANS=915 50.139332 1777.962036 53.918091 1834.852173 55.957649 1726.218872 56.159908 1691.029785 68.585037 1713.656982 91.054733 2273.362793 92.551712 2639.340332 98.060242 5920.763672 100.500893 1963.927002 104.07106 3630.265869 105.070221 2251.445068 112.076202 2091.450439 125.986343 2124.487061 128.07045 4868.117188 130.086594 2171.221436 133.100952 5495.187012 144.06546 3651.814697 184.097183 3444.451904 202.107269 6747.514648 220.117722 56135.09375 230.101578 5275.068848 248.111298 2068.434082 266.123322 67494.15625 266.155151 15623.706055 288.822784 2101.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016343943 PEPMASS=266.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO7/c12-5-8(14)7(13)4-11-6(10(17)18)2-1-3-9(15)16/h6-8,11-14H,1-5H2,(H,15,16)(H,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=DTKUXQVLYVTHRJ-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343943 SCANS=916 55.177071 1921.321045 55.724751 1823.776245 60.045361 2428.780029 67.17662 1831.436646 68.050018 4284.491699 69.034416 11048.735352 72.045067 4673.844238 74.060516 2697.220703 75.026894 10286.19043 76.14077 1946.977051 82.065521 2777.071533 84.044693 3519.692139 86.060417 5651.714355 87.044647 26302.408203 88.039467 3772.447021 91.054779 19192.048828 92.550522 3806.084717 96.044746 4578.522461 102.048523 3528.909912 102.055313 51283.316406 104.070953 15075.03418 110.060478 13057.638672 114.055038 27794.619141 116.070808 28486.849609 117.054688 5173.938477 118.10788 2484.602295 119.08535 15727.527344 120.044296 2575.185791 120.065681 6093.241699 128.070801 22230.197266 132.065643 23663.470703 133.101364 6683.929199 144.065613 15296.211914 145.049454 74626.78125 146.081039 53133.414062 147.064194 4891.500977 148.077545 6083.11377 151.075089 5502.532227 151.832626 2092.814209 152.070053 3334.249023 156.065384 24627.177734 162.075577 4477.118652 164.091644 20349.707031 170.081131 12011.771484 174.075729 20409.148438 188.091553 122888.867188 206.102127 441717.15625 224.112457 45453.476562 224.231949 2548.628906 248.110107 34893.585938 248.135956 16526.654297 266.123047 398245.71875 266.154663 27999.841797 END IONS BEGIN IONS TITLE=CCMSLIB00016343944 PEPMASS=272.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C13H21NO5/c1-19-13-6-9(2-3-10(13)16)4-5-14-7-11(17)12(18)8-15/h2-3,6,11-12,14-18H,4-5,7-8H2,1H3/t11-,12+/m0/s1 INCHIAUX=JFBSZAKLIZGSRQ-NWDGAFQWSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343944 SCANS=917 59.607101 52978.472656 65.039932 78002.414062 66.271446 55864.660156 68.03614 114044.101562 77.039078 56600.546875 91.054703 1633339.25 92.549767 152243.953125 95.049698 941758.625 104.0709 261314.15625 111.619057 71691.65625 116.070793 172838.3125 119.049294 3580147.5 122.081253 3719152.0 123.080406 329558.96875 134.080841 713130.5 136.05162 476881.03125 137.059509 369773.875 151.028091 109213.328125 151.042542 154834.890625 151.050049 455464.84375 151.055374 354404.875 151.075241 65280592.0 151.095566 360067.375 151.100601 453264.90625 151.107574 150048.578125 151.114975 95431.015625 180.101776 775751.125 212.949188 67584.171875 236.127197 95909.515625 254.138657 876727.0 272.088501 299518.09375 272.148834 42528124.0 272.210815 277077.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016343945 PEPMASS=299.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C13H18N2O6/c16-7-11(18)10(17)5-14-9-3-1-8(2-4-9)13(21)15-6-12(19)20/h1-4,10-11,14,16-18H,5-7H2,(H,15,21)(H,19,20)/t10-,11+/m0/s1 INCHIAUX=FQGMCIQDNXIPJD-WDEREUQCSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343945 SCANS=918 50.934059 15508.491211 51.065239 14991.557617 55.269501 14372.34668 56.022388 17713.724609 61.02916 42546.453125 64.290482 16827.046875 68.033234 16910.111328 69.034279 33961.070312 75.698372 16112.19043 76.839844 18740.308594 80.631126 15259.098633 85.869301 15839.943359 87.044403 53754.386719 92.553978 73029.0 94.065407 21181.351562 104.142792 18630.896484 105.058357 63650.667969 106.06546 126162.054688 118.065193 51926.363281 120.044548 369749.125 120.081017 44470.722656 121.878273 19434.794922 132.044403 66287.726562 135.475815 19325.363281 137.047638 18908.357422 144.080887 101960.257812 146.059937 273665.09375 161.070969 99083.4375 162.054886 35784.722656 162.091599 44179.886719 163.086441 69125.382812 175.086472 22566.513672 176.070709 31855.458984 177.77858 17567.9375 180.101547 102348.039062 188.070602 255182.140625 195.07637 66951.609375 198.112183 177670.671875 201.101471 38869.695312 202.449387 21383.169922 206.081421 293374.65625 207.04744 30511.648438 207.076385 1720317.5 221.092499 248724.109375 224.091599 13422543.0 224.128296 74886.046875 224.137146 112278.351562 245.091827 135901.75 263.102509 176156.703125 264.29126 17588.642578 281.112762 285309.28125 299.089813 41175.449219 299.123627 867610.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343946 PEPMASS=321.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C13H18N2O6/c16-7-11(18)10(17)5-14-9-3-1-8(2-4-9)13(21)15-6-12(19)20/h1-4,10-11,14,16-18H,5-7H2,(H,15,21)(H,19,20)/t10-,11+/m0/s1 INCHIAUX=FQGMCIQDNXIPJD-WDEREUQCSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343946 SCANS=919 61.65823 22276.15625 85.6632 25000.251953 92.551857 32505.603516 113.021187 65311.730469 156.041733 30856.154297 220.094482 27793.021484 224.091522 5333202.5 246.073456 3936389.0 321.105347 4794069.0 340.007782 30433.646484 END IONS BEGIN IONS TITLE=CCMSLIB00016343947 PEPMASS=347.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H20N2O6/c18-7-14(21)13(20)6-17-12(15(22)23)3-8-5-16-11-2-1-9(19)4-10(8)11/h1-2,4-5,12-14,16-21H,3,6-7H2,(H,22,23)/t12-,13-,14+/m0/s1 INCHIAUX=WYZWDDPVUWNEFM-MELADBBJSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343947 SCANS=920 92.55127 20027.810547 95.876877 3847.695068 144.062866 28299.947266 156.063202 51148.855469 198.052475 104546.8125 198.070984 5447.867676 200.052872 149510.953125 200.071686 6879.627441 226.047318 94346.210938 241.254501 4353.527832 301.11438 5241.029297 329.109894 23898.541016 347.120941 1022973.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016343948 PEPMASS=236.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO5/c12-7-9(14)8(13)6-11-5-3-1-2-4-10(15)16/h8-9,11-14H,1-7H2,(H,15,16)/t8-,9+/m0/s1 INCHIAUX=HJZORNWYLBIVIV-DTWKUNHWSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343948 SCANS=921 53.229969 5182.15625 55.524021 5795.104004 57.745399 5376.132812 59.03688 6770.560547 66.808388 5530.544434 69.070602 18208.53125 86.060692 8788.705078 87.044731 10342.476562 92.551247 12272.554688 98.096947 86940.085938 102.858238 7791.338379 104.070679 9066.047852 109.837433 6343.102539 112.11216 27858.707031 114.091621 70870.921875 122.080856 10678.259766 126.091293 139480.453125 132.101913 22913.902344 136.111847 9430.571289 140.107056 42918.1875 144.101868 125316.492188 146.593857 6030.15625 156.101837 8570.461914 158.117233 29053.552734 161.913132 6400.71875 164.107376 30045.488281 174.112427 11671.000977 182.117691 14139.671875 200.127686 149558.59375 218.13858 175910.984375 236.148895 2446685.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343949 PEPMASS=236.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO5/c12-7-9(14)8(13)6-11-5-3-1-2-4-10(15)16/h8-9,11-14H,1-7H2,(H,15,16)/t8-,9+/m0/s1 INCHIAUX=HJZORNWYLBIVIV-DTWKUNHWSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343949 SCANS=922 55.055481 8142.15918 59.036098 19511.876953 59.038601 6369.27002 60.354351 5891.928711 63.940418 6384.20752 69.034119 18643.324219 69.070641 79860.921875 71.982521 16654.005859 73.065643 13891.243164 80.049873 9907.764648 86.015442 13737.042969 86.06044 41197.6875 87.044724 49092.328125 90.977089 23176.128906 92.554413 30637.71875 96.08123 19505.320312 97.065353 39145.402344 98.06041 42577.171875 98.09684 322954.9375 100.075684 16312.907227 100.859016 6370.333984 104.070938 43666.070312 104.992493 43214.46875 112.112381 104208.445312 114.091637 258965.03125 115.075661 38347.324219 122.081467 55170.0 123.714737 7786.700684 126.081741 9525.391602 126.091377 542273.3125 126.100853 17280.396484 132.101944 81115.648438 136.111908 33957.867188 140.106873 171770.78125 144.084808 9207.973633 144.101822 549968.0625 146.096695 9539.043945 154.122772 10294.335938 156.101898 29981.169922 158.117493 104930.0625 164.107056 104841.804688 172.132629 19310.625 174.111832 22235.035156 182.117355 70211.632812 191.043457 8126.519531 200.127945 561612.0625 218.138489 693567.3125 236.098633 62992.347656 236.148972 8998632.0 236.187729 45297.425781 236.198746 49266.800781 236.562271 7982.29834 END IONS BEGIN IONS TITLE=CCMSLIB00016343950 PEPMASS=258.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO5/c12-7-9(14)8(13)6-11-5-3-1-2-4-10(15)16/h8-9,11-14H,1-7H2,(H,15,16)/t8-,9+/m0/s1 INCHIAUX=HJZORNWYLBIVIV-DTWKUNHWSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343950 SCANS=923 50.389858 1578.210327 54.466591 1571.693848 59.27145 1698.024536 64.532211 3009.222656 71.982819 58524.472656 79.666939 2064.758057 85.019073 2179.021973 86.010101 4307.775391 86.01545 122462.421875 87.404152 2167.674805 90.977211 18753.394531 92.547234 3873.813721 92.553726 12298.738281 101.124634 2291.437988 104.191261 1820.891968 105.841591 1764.844238 111.816521 1942.937744 133.100739 2757.775635 155.4814 2183.28418 195.107452 2290.984131 258.130981 847666.4375 258.188416 7287.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016343951 PEPMASS=293.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H24N2O6/c1-8(16)14-9(12(19)20)4-2-3-5-13-6-10(17)11(18)7-15/h9-11,13,15,17-18H,2-7H2,1H3,(H,14,16)(H,19,20)/t9-,10-,11+/m0/s1 INCHIAUX=LHYOJFQOULAJHP-GARJFASQSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343951 SCANS=924 63.906361 2054.813965 74.025017 2108.608154 84.076538 3755.482422 84.08139 63595.832031 85.065399 2131.80249 86.096817 13276.855469 87.044617 2701.793945 92.55011 3427.408691 92.555153 2683.371338 98.09671 5230.759766 104.070778 3932.682129 110.096764 2362.281006 112.112106 4107.631836 113.107826 6475.817871 116.642326 2131.779297 116.869347 2157.554199 122.081207 5762.350586 126.09127 13318.318359 128.070496 4288.912598 128.107178 2513.344727 129.102249 11460.857422 130.086273 40876.363281 133.101181 8296.795898 134.096497 17583.931641 138.091034 2738.081299 142.0858 9310.768555 144.11293 9051.335938 152.106277 5861.682617 155.117706 27621.166016 156.063171 4550.76709 156.101868 2823.939697 159.112701 4222.404785 170.117569 5121.492676 172.096588 8517.607422 184.095963 2636.375 188.128006 80402.390625 189.123276 5457.335449 190.144058 4752.742188 196.22316 2439.697021 197.128082 6705.07666 201.123047 21389.175781 206.138458 4440.006348 208.119431 2382.83374 215.138962 10544.040039 233.1492 23217.994141 234.132202 2541.262207 239.138504 3367.512939 251.159744 42896.480469 252.05069 37523.160156 254.125778 2548.072021 257.149139 23144.947266 257.184265 7907.641602 275.15979 44189.191406 275.195709 15811.297852 277.896698 2427.824219 286.428223 2774.808838 293.082306 3283.220703 293.170288 691941.0625 301.122375 2721.022949 END IONS BEGIN IONS TITLE=CCMSLIB00016343952 PEPMASS=293.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H24N2O6/c1-8(16)14-9(12(19)20)4-2-3-5-13-6-10(17)11(18)7-15/h9-11,13,15,17-18H,2-7H2,1H3,(H,14,16)(H,19,20)/t9-,10-,11+/m0/s1 INCHIAUX=LHYOJFQOULAJHP-GARJFASQSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343952 SCANS=925 62.328659 3047.350098 63.248219 2945.527588 69.033928 4854.716309 71.446503 3007.023193 73.292007 8341.235352 83.070503 3167.394043 84.076447 6725.367676 84.081398 135923.796875 86.096916 10894.595703 87.044548 8287.131836 92.549713 8736.883789 92.555092 7142.76123 96.081177 8123.780273 98.096718 19030.421875 102.067551 3505.837891 104.070686 9842.112305 107.574982 3982.822021 110.096558 14830.18457 113.107407 11250.563477 122.081139 22672.037109 126.091408 42023.546875 128.070282 8953.266602 128.107071 7875.888184 129.102264 32826.863281 130.086288 111009.953125 130.096039 4507.083008 133.101654 4512.862793 134.096603 50123.003906 136.111923 7472.172852 138.090897 4175.740723 142.026215 5430.568359 142.086136 18058.041016 144.112854 11982.987305 147.112747 7150.036133 152.106705 14014.490234 154.085968 6933.097656 155.117752 71638.453125 159.11293 9610.303711 169.133835 4715.379395 170.117523 14174.65332 172.096222 24131.707031 172.13266 8348.636719 184.098038 5544.632812 188.12793 205931.40625 189.123154 22311.041016 197.127869 21859.982422 201.123123 59283.765625 206.138687 21704.101562 215.138474 29499.34375 231.170547 4557.072266 233.149185 62573.761719 234.131851 5369.400391 244.911362 4705.663574 251.159775 123543.390625 257.149017 65137.144531 257.184692 9225.614258 275.159729 126228.09375 275.193756 11447.369141 293.10199 12150.068359 293.170197 1962820.625 293.238892 11768.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016343953 PEPMASS=293.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H24N2O6/c1-8(16)14-9(12(19)20)4-2-3-5-13-6-10(17)11(18)7-15/h9-11,13,15,17-18H,2-7H2,1H3,(H,14,16)(H,19,20)/t9-,10-,11+/m0/s1 INCHIAUX=LHYOJFQOULAJHP-GARJFASQSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343953 SCANS=926 51.069809 4563.71875 56.78334 5149.36377 67.829819 4702.660156 79.746742 5173.615723 84.076462 8870.733398 84.081398 141160.21875 87.044487 10769.394531 88.958527 4973.868164 92.549767 16581.910156 96.081703 6305.496582 98.096863 18717.111328 104.070923 9609.755859 110.096489 13908.724609 113.107536 20560.59375 122.081177 28102.375 126.091362 48053.738281 128.070206 9379.333984 128.107269 8564.379883 129.102234 43481.183594 130.086319 98513.976562 134.096436 47934.417969 136.111404 6811.962891 138.090866 7212.927734 138.715759 6554.096191 142.086472 15006.619141 147.113129 8048.312988 149.707733 6245.708496 152.106949 11769.443359 155.117874 79350.84375 157.942703 5938.884766 159.113373 7744.754883 170.117355 12518.538086 172.096161 26756.666016 188.114471 3703.236084 188.127991 226818.578125 189.123154 19023.507812 197.128479 20464.40625 201.12323 52583.347656 206.138107 17396.126953 215.139145 40601.496094 233.149658 50383.890625 239.138382 7330.713867 251.159973 117045.898438 257.148773 64365.621094 275.133575 3597.429443 275.159576 147873.875 293.101837 14213.107422 293.170258 2123435.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343954 PEPMASS=315.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H24N2O6/c1-8(16)14-9(12(19)20)4-2-3-5-13-6-10(17)11(18)7-15/h9-11,13,15,17-18H,2-7H2,1H3,(H,14,16)(H,19,20)/t9-,10-,11+/m0/s1 INCHIAUX=LHYOJFQOULAJHP-GARJFASQSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343954 SCANS=927 62.17207 4434.440918 78.787491 6750.70752 95.010811 9472.483398 108.077988 4452.530273 116.307564 4068.013916 124.088867 4404.174316 127.036942 5979.95459 148.139618 3848.221924 150.088654 34686.210938 163.451675 4185.13916 194.078247 10302.612305 210.110214 84665.070312 227.115845 5973.430664 227.135529 30436.919922 237.099045 4444.876953 237.119354 27562.490234 238.10527 12414.305664 255.131378 79904.859375 256.11554 19141.486328 266.205841 4767.449219 273.142212 18749.554688 279.12912 4885.885742 284.314758 4665.861328 297.143402 21612.365234 315.152283 1423107.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343955 PEPMASS=240.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H21NO3/c1-10(7-11-5-3-2-4-6-11)14-8-12(16)13(17)9-15/h2-6,10,12-17H,7-9H2,1H3/t10?,12-,13+/m0/s1 INCHIAUX=FZQKGUPUQQUUFR-HEVMSJOKSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343955 SCANS=928 55.53627 141637.390625 59.050011 750679.0 60.03883 190894.59375 75.005524 72510.0 82.091026 79477.453125 92.549652 379840.90625 105.070328 121355.5625 108.057449 165351.375 109.064903 252936.828125 118.064857 141094.546875 121.065208 141031.53125 122.060219 1897552.0 123.068077 308693.96875 123.080147 119105.960938 124.022827 91968.976562 129.753479 95885.5 131.072464 96005.351562 132.057205 108849.554688 132.081421 160523.46875 133.088562 933874.0 133.101105 1651066.125 134.052048 80290.117188 134.059921 3186816.0 134.070374 124173.054688 135.080139 112365.007812 136.075592 7010162.0 137.080032 77109.195312 137.851624 82957.484375 146.095932 167993.515625 147.067795 326325.34375 147.079788 203506.46875 148.075638 1102079.0 149.083374 1195838.125 149.094803 145852.140625 160.075455 237865.90625 161.083359 140133.375 162.077408 156760.65625 162.091232 3161445.0 163.098953 12060737.0 164.106888 27247236.0 164.135422 136147.546875 165.114929 1153621.75 167.093979 189400.21875 172.11113 101269.398438 173.120178 485674.125 174.091187 811509.1875 175.099121 409075.21875 176.107773 191453.53125 178.122665 334355.59375 181.109512 11029622.0 182.117798 1148026.75 188.107437 286451.75 189.114609 2016989.875 194.118042 619997.5 195.120941 3447181.75 202.121643 153017.265625 204.138199 14376066.0 207.126465 205347.53125 222.103348 467583.15625 222.113785 345451.9375 222.14859 66832896.0 222.194366 404990.53125 240.108246 687819.6875 240.118622 424027.0 240.159088 86626912.0 240.199829 422529.59375 240.210281 596716.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343956 PEPMASS=240.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H21NO3/c1-10(7-11-5-3-2-4-6-11)14-8-12(16)13(17)9-15/h2-6,10,12-17H,7-9H2,1H3/t10?,12-,13+/m0/s1 INCHIAUX=FZQKGUPUQQUUFR-HEVMSJOKSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343956 SCANS=929 67.414673 25786.919922 68.544708 24481.433594 69.03389 37417.082031 71.17189 21713.523438 76.850967 27597.146484 80.234947 30155.847656 86.060493 115095.398438 87.044533 64149.019531 91.054764 3701392.0 92.553864 42303.695312 104.070923 351540.34375 119.07695 70941.710938 119.085701 2786737.0 119.094627 58181.414062 122.081306 910226.0 142.432693 25738.011719 148.036118 32075.169922 148.097427 43485.867188 148.111832 163438.84375 204.137604 40410.375 222.148575 277713.5625 223.500107 27740.333984 240.048126 26868.214844 240.108231 87736.148438 240.159058 10973806.0 240.225006 46904.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016343957 PEPMASS=240.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H21NO3/c1-10(7-11-5-3-2-4-6-11)14-8-12(16)13(17)9-15/h2-6,10,12-17H,7-9H2,1H3/t10?,12-,13+/m0/s1 INCHIAUX=FZQKGUPUQQUUFR-HEVMSJOKSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343957 SCANS=930 53.971439 43783.925781 59.390209 43981.339844 60.039532 64326.519531 68.050148 89944.007812 69.033958 65811.835938 85.045326 41802.125 86.060669 215361.53125 87.044777 79933.328125 91.054718 7109938.0 92.552773 135205.890625 104.070892 799596.875 105.069862 68466.539062 113.76046 42615.015625 119.085678 5740864.0 122.081253 1802226.625 148.096634 66921.15625 148.111893 339021.6875 162.128021 46019.277344 207.194412 48822.519531 222.148102 583412.8125 227.127182 47393.550781 240.108307 207664.625 240.118469 136680.046875 240.159027 26401254.0 240.209518 192149.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016343958 PEPMASS=240.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H21NO3/c1-10(7-11-5-3-2-4-6-11)14-8-12(16)13(17)9-15/h2-6,10,12-17H,7-9H2,1H3/t10?,12-,13+/m0/s1 INCHIAUX=FZQKGUPUQQUUFR-HEVMSJOKSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343958 SCANS=931 55.467812 60332.882812 55.544338 59047.679688 58.073898 64077.121094 59.003441 76134.34375 60.03941 103969.640625 61.777531 65745.117188 63.94619 60310.492188 69.034554 69391.984375 85.437149 69617.914062 86.06057 372516.25 88.874031 69793.976562 91.054764 11285752.0 92.551781 224103.5625 104.070953 1038203.3125 119.085716 7642181.0 119.094521 138235.5 122.081306 2190614.5 148.097717 141651.625 148.112045 451636.78125 148.122574 74285.921875 151.075226 89582.773438 153.045074 86977.460938 170.003677 71774.460938 222.148483 699191.5625 240.108871 256020.4375 240.159103 36303368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343959 PEPMASS=345.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C14H24N4O6/c1-18-8-16-5-9(18)4-10(14(23)24)17-13(22)2-3-15-6-11(20)12(21)7-19/h5,8,10-12,15,19-21H,2-4,6-7H2,1H3,(H,17,22)(H,23,24)/t10-,11-,12+/m0/s1 INCHIAUX=JWCTXOWMXUROSL-SDDRHHMPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343959 SCANS=932 52.96027 7708.880371 73.375443 7216.217285 80.407661 7656.893555 86.292877 9755.322266 92.554337 18309.046875 96.068703 18128.152344 97.076447 8984.895508 102.133041 8406.87793 109.076317 337036.71875 109.937218 9360.524414 110.07135 8005.405762 116.070778 92116.367188 124.087387 41768.957031 126.102493 61051.644531 134.081161 166352.28125 148.096756 19290.943359 150.102554 28958.765625 152.082275 10829.387695 153.06572 102890.820312 156.194641 9681.030273 166.09668 21441.912109 168.113052 223566.765625 170.080856 7854.009277 170.092239 357177.53125 170.104584 7138.875977 176.090836 10530.782227 180.112823 57477.980469 193.118256 18057.394531 194.089813 81497.46875 198.864853 9001.808594 212.102722 1175489.25 224.102844 450454.40625 224.120743 7228.735352 241.130096 42667.273438 253.12944 24957.863281 327.165863 112780.890625 345.089539 13229.598633 345.176453 2761147.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343960 PEPMASS=345.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C14H24N4O6/c1-18-8-16-5-9(18)4-10(14(23)24)17-13(22)2-3-15-6-11(20)12(21)7-19/h5,8,10-12,15,19-21H,2-4,6-7H2,1H3,(H,17,22)(H,23,24)/t10-,11-,12+/m0/s1 INCHIAUX=JWCTXOWMXUROSL-SDDRHHMPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343960 SCANS=933 56.551079 24222.146484 56.70314 23387.095703 70.676277 24172.748047 84.979942 25771.292969 86.195427 25626.841797 86.293129 39313.328125 92.552803 83444.609375 95.061203 42676.59375 96.068832 99816.265625 97.077187 28806.296875 109.076393 1329982.125 109.084137 41294.453125 110.071182 27458.257812 111.505798 30456.142578 116.070862 441257.71875 124.087212 214952.046875 126.102913 204414.234375 134.081192 731044.25 144.407089 26182.066406 147.204956 29566.308594 148.096527 68222.078125 150.102829 107785.039062 152.081055 36683.195312 153.065735 468364.1875 166.097504 85492.710938 168.113052 914947.375 170.092239 1577266.375 176.09111 28925.183594 180.07695 41382.417969 180.112961 311592.375 194.089951 338348.9375 206.091675 38763.539062 210.087036 31706.673828 212.102814 5541787.5 224.102768 1921690.125 241.130203 207073.140625 253.129684 148395.78125 256.724579 33498.148438 283.177643 48509.640625 301.187866 41052.210938 327.165649 442334.78125 345.089935 92565.570312 345.176544 12292070.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343961 PEPMASS=367.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C14H24N4O6/c1-18-8-16-5-9(18)4-10(14(23)24)17-13(22)2-3-15-6-11(20)12(21)7-19/h5,8,10-12,15,19-21H,2-4,6-7H2,1H3,(H,17,22)(H,23,24)/t10-,11-,12+/m0/s1 INCHIAUX=JWCTXOWMXUROSL-SDDRHHMPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343961 SCANS=934 54.36388 6363.55127 54.979889 5968.217285 61.098289 6886.459473 66.733917 8665.881836 74.161842 7973.236328 85.320419 8206.433594 91.788383 23711.388672 92.549187 19436.751953 92.554993 12226.9375 93.294807 9285.067383 116.632919 7306.895996 140.968628 9182.054688 144.063049 96090.640625 146.068863 20489.878906 156.063034 130619.898438 164.022003 8888.729492 175.04837 66513.023438 192.058044 6045.634766 192.07428 242059.65625 198.073715 335880.1875 198.09256 17324.960938 202.09462 47918.671875 215.100311 100285.390625 216.067337 10103.665039 216.084152 653051.6875 230.098938 17961.599609 234.0849 101206.25 241.115234 22765.990234 246.06488 9419.428711 246.084671 637193.3125 263.111969 22173.267578 272.097046 15891.173828 285.092163 24061.287109 307.137665 37411.328125 323.167542 62553.886719 349.146606 18912.453125 367.034973 15876.1875 367.062561 34470.0 367.082764 37501.183594 367.158569 5306119.0 367.235626 27081.173828 367.253876 37687.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016343962 PEPMASS=399.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C18H26N2O8/c1-28-18(27)13(7-11-5-3-2-4-6-11)20-17(26)12(8-16(24)25)19-9-14(22)15(23)10-21/h2-6,12-15,19,21-23H,7-10H2,1H3,(H,20,26)(H,24,25)/t12?,13?,14-,15+/m0/s1 INCHIAUX=FYVWMPZVZCYPTG-PFSRBDOWSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:2803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343962 SCANS=935 51.956421 24701.427734 56.050331 488101.09375 68.960297 22863.666016 84.045113 91070.78125 92.550484 96849.007812 102.041451 78960.390625 102.055367 10563628.0 128.339676 24031.617188 132.065659 60791.042969 174.07666 25956.945312 180.101471 34492.441406 192.086868 115557.398438 192.101501 27963.384766 200.031677 6322490.0 233.738602 30570.0625 234.479797 25054.246094 270.731476 24968.666016 336.750031 25068.207031 339.15625 56200.589844 399.173523 74049.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016343963 PEPMASS=399.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C18H26N2O8/c1-28-18(27)13(7-11-5-3-2-4-6-11)20-17(26)12(8-16(24)25)19-9-14(22)15(23)10-21/h2-6,12-15,19,21-23H,7-10H2,1H3,(H,20,26)(H,24,25)/t12?,13?,14-,15+/m0/s1 INCHIAUX=FYVWMPZVZCYPTG-PFSRBDOWSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343963 SCANS=936 50.826599 53222.503906 52.96423 67593.96875 58.065811 301837.0 58.90522 65514.992188 66.669678 68824.007812 66.718536 61283.066406 68.050194 166880.046875 69.034233 452657.1875 70.02948 65818.328125 71.17868 58980.445312 75.52565 61875.894531 82.02948 81507.773438 83.328934 69972.445312 84.044907 561481.625 86.060692 673034.25 87.044563 648958.75 88.039841 396232.65625 90.055489 172669.140625 92.54895 74802.859375 92.55407 86949.507812 94.06543 181971.921875 96.0448 212099.0 100.039726 433109.25 100.877182 72256.242188 102.055359 5024885.0 102.060547 69164.867188 104.064453 93976.71875 104.071007 1295862.875 110.060089 124449.0625 112.076134 184104.046875 114.055283 696707.6875 120.044434 104129.96875 120.080902 2717859.75 120.63974 78715.210938 121.064713 157897.265625 122.081177 538740.625 130.086258 1380118.375 131.049088 135368.03125 132.065521 11205035.0 132.081436 317945.78125 137.11319 68264.34375 138.054337 117437.296875 142.049606 301740.53125 144.813004 79645.421875 148.07634 101260.390625 148.096619 2242968.75 156.065369 652684.4375 158.097244 94179.664062 163.075638 200612.21875 174.064346 106031.523438 174.075958 6716609.5 175.086533 172260.28125 180.085495 98690.648438 180.101761 4778365.5 180.118546 87210.734375 189.102081 328197.8125 192.050507 243224.265625 192.086472 30661636.0 192.123276 187596.828125 194.898148 73331.96875 200.070557 459411.03125 217.097443 173114.171875 218.079971 77600.804688 219.097229 79433.515625 229.09697 126149.351562 235.041183 74355.023438 235.107132 288130.21875 247.107635 513462.03125 249.123123 1012140.1875 257.091949 122110.875 260.092377 209692.5625 279.133331 385180.78125 295.12851 111829.484375 303.134613 159755.921875 315.76123 74647.882812 321.144958 272197.15625 339.154663 6272759.5 361.396912 93134.679688 363.153137 127683.710938 381.165558 836995.375 399.175812 18110024.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343964 PEPMASS=421.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C18H26N2O8/c1-28-18(27)13(7-11-5-3-2-4-6-11)20-17(26)12(8-16(24)25)19-9-14(22)15(23)10-21/h2-6,12-15,19,21-23H,7-10H2,1H3,(H,20,26)(H,24,25)/t12?,13?,14-,15+/m0/s1 INCHIAUX=FYVWMPZVZCYPTG-PFSRBDOWSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343964 SCANS=937 52.467461 13574.436523 52.828152 14327.256836 53.595699 14476.617188 57.929661 14122.236328 69.586449 15451.583984 70.334427 13304.500977 92.553864 79955.914062 95.652634 17865.785156 105.287682 20230.554688 119.848343 16446.027344 144.062988 40175.40625 170.063385 29332.9375 170.078552 857173.625 182.327881 17056.427734 202.068954 11246.982422 202.083618 868977.6875 202.102646 38851.335938 235.08403 19547.144531 242.063171 111026.703125 256.094482 249439.03125 261.75058 17265.933594 282.072784 16170.9375 300.08371 259286.609375 323.314178 19234.783203 361.095856 23974.84375 361.135681 121333.632812 403.14502 119381.03125 405.917206 17658.632812 421.157623 4706821.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343965 PEPMASS=331.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H22N4O6/c18-6-11(20)10(19)5-14-2-1-12(21)17-9(13(22)23)3-8-4-15-7-16-8/h4,7,9-11,14,18-20H,1-3,5-6H2,(H,15,16)(H,17,21)(H,22,23)/t9?,10-,11+/m0/s1 INCHIAUX=BSWZWYPKTBXHMH-QXXIUIOUSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343965 SCANS=938 67.120972 13305.060547 81.808403 14424.114258 92.554176 19092.220703 95.060898 28913.964844 98.060577 26112.275391 110.060432 19548.408203 110.071564 1095321.5 110.077347 15480.555664 116.071213 71868.039062 134.071091 28294.607422 134.081085 454180.875 152.06926 34112.503906 152.081711 789992.1875 156.07666 1056211.125 156.095932 21326.878906 158.080643 26079.103516 163.768936 14995.189453 164.081787 166023.046875 176.091461 40102.621094 178.033768 16781.0 180.076721 357152.375 192.076614 54623.855469 194.083511 22317.021484 194.102249 1277876.75 198.087189 1077907.75 210.087158 425571.84375 225.991806 12947.560547 290.03653 41029.539062 331.160675 1637264.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343966 PEPMASS=331.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H22N4O6/c18-6-11(20)10(19)5-14-2-1-12(21)17-9(13(22)23)3-8-4-15-7-16-8/h4,7,9-11,14,18-20H,1-3,5-6H2,(H,15,16)(H,17,21)(H,22,23)/t9?,10-,11+/m0/s1 INCHIAUX=BSWZWYPKTBXHMH-QXXIUIOUSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343966 SCANS=939 55.590809 2035.26416 58.88158 2109.693848 62.853821 2555.950195 63.04826 2259.036133 67.034668 2628.30542 67.096786 2156.733887 78.611862 2363.345459 79.359581 2288.399658 79.72641 2247.821289 82.78978 2415.303223 92.549843 9057.038086 95.060959 5524.293457 98.060669 3139.285889 108.069618 2386.194824 110.064888 4647.064941 110.071564 276046.6875 114.494926 2613.528564 116.071007 19228.892578 133.113632 2809.226074 134.072159 2402.672363 134.081131 111225.132812 138.06633 5012.882324 152.081741 192350.921875 152.09465 2593.733643 156.06604 2956.199707 156.07666 247713.859375 158.080658 3296.238037 162.998032 3980.880371 164.081726 33397.285156 176.091354 10195.62793 180.07666 88529.0 180.093002 2618.769287 181.008087 9028.756836 182.09198 3442.066162 192.076248 11186.282227 194.102234 341278.625 198.087173 286209.84375 210.087051 113408.929688 214.785309 2654.990967 229.151779 7559.328613 246.593704 2735.623291 313.14975 6074.762695 331.159088 498218.8125 331.240967 3851.625244 END IONS BEGIN IONS TITLE=CCMSLIB00016343967 PEPMASS=353.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H22N4O6/c18-6-11(20)10(19)5-14-2-1-12(21)17-9(13(22)23)3-8-4-15-7-16-8/h4,7,9-11,14,18-20H,1-3,5-6H2,(H,15,16)(H,17,21)(H,22,23)/t9?,10-,11+/m0/s1 INCHIAUX=BSWZWYPKTBXHMH-QXXIUIOUSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343967 SCANS=940 51.06461 21457.867188 68.028976 22473.685547 77.029793 20095.982422 92.551453 87829.898438 96.476936 21290.630859 101.116112 17705.921875 109.716331 18664.556641 110.071823 34066.183594 115.617912 20584.373047 132.053329 136813.375 142.259277 19616.9375 143.278336 20303.732422 144.063171 144097.734375 147.740082 22388.921875 147.862961 24486.304688 156.062454 39580.867188 160.047836 220021.171875 178.058578 554888.5625 183.971375 25317.583984 198.07338 141636.890625 216.041534 43491.949219 216.084167 6632507.5 220.069244 60904.625 232.069046 538333.125 244.267136 23465.568359 285.062073 48228.0625 285.092987 756363.0 307.136963 38777.101562 335.130707 43285.375 353.142639 5089367.5 353.233459 33491.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016343968 PEPMASS=280.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21N3O6/c11-10(19)12-3-1-2-6(9(17)18)13-4-7(15)8(16)5-14/h6-8,13-16H,1-5H2,(H,17,18)(H3,11,12,19)/t6-,7-,8+/m0/s1 INCHIAUX=HOTHLOONEJRVMF-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343968 SCANS=941 54.430882 2028.945923 70.064461 17556.421875 70.068604 5517.962402 87.043404 4671.375 92.548492 4010.737061 92.55407 3763.242432 96.765907 1912.288452 99.918373 2103.689453 102.809883 2100.873779 104.06987 3412.555908 104.669571 2432.83374 105.069366 3279.104492 113.069557 19831.304688 114.054207 3003.001221 115.085564 4843.618164 116.069801 2644.840576 122.079712 21269.560547 125.069969 4070.381836 127.086563 10878.313477 128.069717 2689.590088 133.101135 44501.355469 151.07338 3708.6521 159.074951 6621.669922 171.076065 20835.121094 174.11087 6910.964844 185.090973 2618.944092 199.107498 23428.123047 201.12207 2328.266357 217.097717 4292.613281 217.118088 100201.5 219.133362 26128.267578 220.117905 16202.387695 233.967636 2487.789307 237.144608 16119.59668 245.112915 49814.496094 246.096893 2291.360107 248.449799 2346.528076 263.065338 2927.243164 263.123505 476541.71875 280.150391 70444.734375 280.181458 4347.04834 END IONS BEGIN IONS TITLE=CCMSLIB00016343969 PEPMASS=280.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21N3O6/c11-10(19)12-3-1-2-6(9(17)18)13-4-7(15)8(16)5-14/h6-8,13-16H,1-5H2,(H,17,18)(H3,11,12,19)/t6-,7-,8+/m0/s1 INCHIAUX=HOTHLOONEJRVMF-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343969 SCANS=942 51.14175 11474.87207 65.780472 13848.541992 70.065903 330037.15625 87.044777 67302.820312 92.398651 13650.086914 92.55365 19979.990234 99.760757 17646.566406 104.071083 76777.0 109.300758 14445.407227 113.071259 247729.046875 113.078537 26175.166016 114.055603 47632.328125 115.086739 38883.105469 116.071083 25592.443359 117.792931 15345.279297 122.081352 279027.21875 123.702232 17653.328125 125.07119 59871.636719 127.086594 134022.359375 128.070709 29980.466797 131.642365 15316.152344 132.06572 23404.097656 139.086136 20915.498047 159.076706 59935.882812 171.07637 281259.875 174.112778 143478.25 181.096786 22843.078125 185.092743 38658.78125 199.107803 230099.6875 200.092194 24888.212891 202.107346 19114.669922 209.092896 19202.054688 217.087311 23421.644531 217.118179 1222977.875 219.133835 251711.046875 220.117737 200015.015625 227.1026 39896.484375 237.14447 165627.5 245.113022 501665.40625 246.096985 43733.695312 263.065765 36760.898438 263.123566 5381436.0 263.182312 45721.832031 279.634918 18976.046875 280.150024 1043147.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343970 PEPMASS=302.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21N3O6/c11-10(19)12-3-1-2-6(9(17)18)13-4-7(15)8(16)5-14/h6-8,13-16H,1-5H2,(H,17,18)(H3,11,12,19)/t6-,7-,8+/m0/s1 INCHIAUX=HOTHLOONEJRVMF-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343970 SCANS=943 54.893089 25616.673828 77.288261 25641.277344 92.548714 54469.785156 92.554779 59006.292969 97.988152 24736.941406 115.403809 25358.511719 138.052399 427511.9375 144.063202 309534.21875 150.870758 40329.234375 153.063416 739433.9375 153.072784 18395.757812 177.285751 31250.472656 181.058701 167056.03125 200.312134 31524.210938 215.136978 85225.265625 241.115936 629582.0625 242.099701 85404.601562 256.126434 75772.9375 259.126404 964588.125 266.150452 94141.429688 267.09549 132400.046875 284.123596 134481.640625 284.159821 113175.09375 285.072815 68878.804688 285.105499 3833764.0 302.131958 8815125.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343971 PEPMASS=288.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H21NO6/c1-14(6-12(19)13(20)7-15)5-11(18)8-2-3-9(16)10(17)4-8/h2-4,11-13,15-20H,5-7H2,1H3/t11?,12-,13+/m0/s1 INCHIAUX=VWTXGILBAIDYEP-LWNNLKQOSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343971 SCANS=944 50.72197 5811.012207 52.18063 6064.421875 54.719452 6245.869629 56.701359 7054.09375 58.06588 12871.801758 62.17971 8082.44043 64.528236 8052.581055 67.532654 10809.797852 69.03392 7822.567871 69.729691 7332.192383 72.081444 9467.704102 74.060654 10397.394531 78.201088 7083.796387 87.04454 17595.539062 90.77858 6374.369141 92.551064 60296.929688 97.676201 6898.412598 99.87413 6923.32373 100.07589 28744.650391 107.049393 9364.769531 112.692993 6548.062012 118.077621 10444.025391 118.08638 223121.640625 118.093513 5678.762695 118.588852 7221.788086 133.101089 28212.882812 134.08078 19226.675781 135.044067 25348.839844 137.059616 261135.671875 137.070175 11805.667969 146.081345 82725.78125 148.075684 12756.03125 151.07515 14433.020508 160.075302 16487.138672 164.070404 23785.667969 165.078354 324620.5625 165.092484 12362.821289 166.086182 352028.15625 166.100586 7209.160156 176.070633 12268.083008 177.078232 11769.259766 178.085907 52462.710938 180.08548 15888.616211 180.1017 418228.28125 190.086319 8684.892578 192.102203 17856.263672 201.907639 7285.745605 252.122482 23315.472656 255.109436 18141.871094 270.073669 21795.054688 270.13324 3508693.5 288.108704 16019.650391 288.143646 556881.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016343972 PEPMASS=288.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H21NO6/c1-14(6-12(19)13(20)7-15)5-11(18)8-2-3-9(16)10(17)4-8/h2-4,11-13,15-20H,5-7H2,1H3/t11?,12-,13+/m0/s1 INCHIAUX=VWTXGILBAIDYEP-LWNNLKQOSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343972 SCANS=945 67.321907 6386.562988 67.53286 10905.686523 69.034332 13947.640625 72.081596 9843.047852 82.065887 7093.408691 83.051376 7669.51123 87.044983 18758.736328 92.55043 32520.609375 100.076439 32955.726562 118.086487 188398.03125 134.081299 14540.210938 135.044312 8364.791016 137.059616 222444.328125 137.069931 10032.766602 143.765182 7745.922363 145.809891 7550.758789 146.081161 80710.890625 148.07634 8638.969727 151.063065 10859.742188 151.075165 15417.824219 160.075836 15120.910156 161.059784 11172.37793 164.071457 17498.414062 165.078232 272326.25 166.071701 9883.415039 166.074234 4650.070801 166.086121 329637.40625 176.070709 8922.541016 178.085999 51290.8125 180.101608 359157.65625 192.102478 14804.458008 216.101135 10905.186523 226.105453 13914.230469 228.085403 8682.581055 245.981934 7786.179688 252.122223 15248.714844 255.109955 21081.787109 270.13324 3368850.5 288.077576 12267.727539 288.109344 15756.02832 288.143616 559580.1875 288.190826 9783.992188 302.023468 9009.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016343973 PEPMASS=310.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H21NO6/c1-14(6-12(19)13(20)7-15)5-11(18)8-2-3-9(16)10(17)4-8/h2-4,11-13,15-20H,5-7H2,1H3/t11?,12-,13+/m0/s1 INCHIAUX=VWTXGILBAIDYEP-LWNNLKQOSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343973 SCANS=946 54.190941 1891.051514 62.865608 1948.471924 63.244801 1980.96582 71.23156 2012.255737 76.004753 1884.48938 88.039879 2724.881348 92.548927 2632.767822 92.553596 4332.159668 98.264282 2253.766846 104.992729 10878.15625 113.021606 2710.399414 127.036217 2354.952637 132.08017 3353.92627 133.084747 4011.263184 133.101105 8625.467773 138.932358 2134.02832 157.025925 134812.640625 158.07872 75971.226562 160.034546 3709.283447 174.050156 8508.603516 175.03627 2696.256592 179.028671 2246.759521 179.0755 2736.483154 184.094299 3513.04834 185.230789 2280.931641 188.070648 5434.228027 189.074173 9473.022461 200.089066 10724.553711 202.083633 15825.629883 206.079102 2242.494385 208.076675 2950.84375 208.117889 4787.00293 210.073166 2780.935303 219.783539 2605.111816 228.084229 3041.190674 247.07811 7758.223633 247.103287 10734.469727 250.065521 17325.710938 250.105957 2256.672852 253.549911 2272.862305 271.077148 5423.888184 281.080322 3569.860596 292.115631 10517.984375 310.125793 536263.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016343974 PEPMASS=267.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O6/c11-7(10(17)18)2-1-6(14)3-12-4-8(15)9(16)5-13/h6-9,12-16H,1-5,11H2,(H,17,18)/t6?,7-,8-,9+/m0/s1 INCHIAUX=AJTRWNNSMQQYQI-IZVRKBBXSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343974 SCANS=947 56.050259 1902.31311 56.240398 1732.286011 57.43985 1680.159058 63.868679 1671.463989 82.06189 1931.687988 82.065788 21435.316406 84.081253 4228.538086 87.044724 2539.659912 92.549316 3402.116943 92.554497 2693.856934 100.076118 33304.535156 104.070869 8060.165039 109.004784 2015.830811 122.081253 56998.601562 126.031487 48528.054688 128.060883 2603.33667 128.070648 111117.78125 128.084961 2605.620605 140.069733 4799.265625 142.026321 43768.652344 144.080185 2175.034668 146.080612 23031.710938 160.096634 3529.588379 164.930023 6463.191895 186.11264 5080.997559 197.983719 9155.77832 203.138626 8282.988281 204.123245 21365.582031 205.732086 2122.514404 215.994736 5908.566406 221.121216 8556.740234 222.132645 5067.117188 231.135788 2579.536621 232.117508 27132.378906 249.119934 2538.353271 249.144516 44647.390625 250.128296 10811.919922 267.131134 12441.969727 267.154694 393007.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343975 PEPMASS=267.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O6/c11-3-6(14)1-2-7(10(17)18)12-4-8(15)9(16)5-13/h6-9,12-16H,1-5,11H2,(H,17,18)/t6?,7-,8-,9+/m0/s1 INCHIAUX=WLQKYKJKWLBPJS-IZVRKBBXSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343975 SCANS=948 56.050259 1902.31311 56.240398 1732.286011 57.43985 1680.159058 63.868679 1671.463989 82.06189 1931.687988 82.065788 21435.316406 84.081253 4228.538086 87.044724 2539.659912 92.549316 3402.116943 92.554497 2693.856934 100.076118 33304.535156 104.070869 8060.165039 109.004784 2015.830811 122.081253 56998.601562 126.031487 48528.054688 128.060883 2603.33667 128.070648 111117.78125 128.084961 2605.620605 140.069733 4799.265625 142.026321 43768.652344 144.080185 2175.034668 146.080612 23031.710938 160.096634 3529.588379 164.930023 6463.191895 186.11264 5080.997559 197.983719 9155.77832 203.138626 8282.988281 204.123245 21365.582031 205.732086 2122.514404 215.994736 5908.566406 221.121216 8556.740234 222.132645 5067.117188 231.135788 2579.536621 232.117508 27132.378906 249.119934 2538.353271 249.144516 44647.390625 250.128296 10811.919922 267.131134 12441.969727 267.154694 393007.25 END IONS BEGIN IONS TITLE=CCMSLIB00016343976 PEPMASS=249.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H24N2O4/c1-9(15)13-6-4-2-3-5-12-7-10(16)11(17)8-14/h10-12,14,16-17H,2-8H2,1H3,(H,13,15)/t10-,11+/m0/s1 INCHIAUX=JFNKONOUTITSGY-WDEREUQCSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343976 SCANS=949 60.044998 30527.357422 62.294621 26578.238281 69.034409 29628.851562 69.07077 45202.148438 72.045219 193771.34375 79.120003 30615.416016 79.824287 27713.382812 84.081444 224806.65625 85.491333 28524.447266 86.091881 55674.496094 86.097023 951832.875 87.044456 56459.988281 92.550247 63610.027344 98.09684 1049538.625 104.070732 109587.304688 110.326927 29668.144531 112.112396 200077.796875 122.080818 153854.46875 126.090736 31844.464844 126.569382 35744.007812 128.10701 1838735.875 136.111984 558973.3125 140.142548 31266.386719 140.626266 30428.669922 145.122528 46891.1875 145.133438 610390.25 152.616135 27868.484375 153.138458 331010.59375 154.122696 85271.453125 157.133514 1398787.125 157.142975 28118.546875 171.148773 125653.898438 172.132889 534633.0 187.143402 45621.941406 190.143555 549884.875 195.149857 249689.71875 213.159561 96294.742188 230.96283 35354.875 231.170105 2720612.25 249.061584 77206.671875 249.083466 867038.25 249.111053 54694.195312 249.126999 163164.734375 249.137848 118856.023438 249.180573 22730728.0 249.23378 162750.96875 254.897385 32931.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016343977 PEPMASS=252.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO7/c1-5(12)17-4-6(9(15)16)10-2-7(13)8(14)3-11/h6-8,10-11,13-14H,2-4H2,1H3,(H,15,16)/t6-,7-,8+/m0/s1 INCHIAUX=NKVOMTKPVWSTGR-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343977 SCANS=950 54.761719 8515.024414 55.01284 8155.023438 58.065929 14258.37793 60.045189 28561.587891 61.029202 24370.726562 68.050201 17344.943359 68.847221 7815.662109 69.034332 73662.4375 70.029251 8193.092773 72.045158 60993.917969 73.213852 9477.40918 74.060532 38845.675781 82.065567 26612.03125 84.045113 24585.884766 86.0606 70513.71875 87.044647 285600.25 88.039886 218281.40625 90.055603 62197.640625 92.551231 22087.955078 94.065666 49431.769531 100.039757 115959.0625 100.07589 24065.576172 101.229889 8418.510742 102.05542 56712.03125 103.057228 9551.276367 104.071007 70300.617188 105.070267 22295.738281 106.050194 98163.25 110.060387 85912.296875 112.076134 33611.59375 114.055023 57277.25 115.154404 11451.140625 116.070976 136524.609375 118.050049 439868.375 122.081093 60134.816406 128.070648 142334.03125 130.049591 44232.566406 130.086029 53962.78125 131.033951 255067.0 131.042221 6781.812988 131.248093 10166.225586 132.065613 68326.554688 134.571106 9598.702148 138.045425 8760.488281 138.054977 27868.365234 146.081131 316166.84375 147.065125 304323.84375 148.060623 28571.542969 156.065292 162536.90625 160.060394 46918.984375 164.091583 329580.03125 174.076004 853295.125 188.09137 93188.1875 192.086517 2220351.75 206.102188 706890.8125 210.097031 463600.4375 216.087402 18263.601562 234.096924 227460.1875 249.942398 9688.641602 252.107513 2927056.25 252.147369 20961.451172 END IONS BEGIN IONS TITLE=CCMSLIB00016343978 PEPMASS=274.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO7/c1-5(12)17-4-6(9(15)16)10-2-7(13)8(14)3-11/h6-8,10-11,13-14H,2-4H2,1H3,(H,15,16)/t6-,7-,8+/m0/s1 INCHIAUX=NKVOMTKPVWSTGR-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343978 SCANS=951 56.836441 7328.067871 58.06575 9796.283203 62.03941 7600.54834 68.521873 8857.510742 73.569283 7713.553711 83.011009 17978.769531 84.896072 8153.764648 86.015007 10156.912109 92.54911 18523.001953 92.554947 19081.595703 100.613274 9027.499023 104.070847 14091.271484 113.021004 22459.974609 130.086197 33341.085938 131.316742 8024.442383 148.096802 131030.882812 151.643295 8675.628906 152.287949 8436.333984 156.840683 9396.428711 160.193848 8318.207031 170.078781 157866.3125 170.092117 14635.155273 172.096558 40960.898438 182.078125 64736.179688 186.073929 115067.5 192.087082 10375.489258 194.078842 210661.21875 212.089096 103238.125 214.068298 320802.5625 226.050217 6858.35791 226.068344 333862.90625 226.090591 12937.456055 228.08522 12774.382812 230.09906 23001.138672 238.06929 18068.205078 244.078964 97393.648438 256.078888 1419540.25 274.027679 30966.130859 274.041107 14826.806641 274.089417 3518842.25 274.151031 24232.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016343979 PEPMASS=254.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_D-Erythrose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO3/c1-14(2,8-11-6-4-3-5-7-11)15-9-12(17)13(18)10-16/h3-7,12-13,15-18H,8-10H2,1-2H3/t12-,13+/m0/s1 INCHIAUX=LIPRNUNNFUMIKO-QWHCGFSZSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343979 SCANS=952 68.050293 37360.007812 69.034241 50865.382812 81.787407 18072.416016 86.060547 210149.453125 87.044701 84077.695312 91.05471 776987.4375 91.06041 38767.195312 92.549423 68516.96875 104.070953 951360.875 104.078056 32348.974609 105.054947 35079.164062 105.070267 44485.8125 116.070732 39227.53125 122.081284 5329490.0 128.88327 21133.933594 133.090546 33656.253906 133.101059 817033.0625 133.111313 36886.515625 134.096466 58156.203125 151.075439 253483.984375 158.096451 38830.121094 160.095947 26816.960938 176.07402 28251.378906 179.089249 32415.542969 194.084366 265979.65625 236.127518 345581.96875 254.104965 293784.15625 254.138611 122787.804688 254.174652 3144894.5 END IONS BEGIN IONS TITLE=CCMSLIB00016343980 PEPMASS=254.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_D-Erythrose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO3/c1-14(2,8-11-6-4-3-5-7-11)15-9-12(17)13(18)10-16/h3-7,12-13,15-18H,8-10H2,1-2H3/t12-,13+/m0/s1 INCHIAUX=LIPRNUNNFUMIKO-QWHCGFSZSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343980 SCANS=953 54.695721 2862.715332 56.61496 2794.154053 58.066002 5520.231934 63.1688 2980.805664 68.050262 3027.18457 69.034172 13426.325195 86.060532 38270.242188 87.044579 16535.037109 91.054741 150328.015625 91.059486 3338.853271 92.551498 7696.224121 104.070953 186120.0 104.078163 6308.034668 105.054787 8673.869141 105.070107 17699.640625 119.085663 4656.389648 122.081299 1123374.0 133.090439 8471.291992 133.101135 173870.0 133.111435 8187.306641 134.096542 12008.722656 136.111984 8572.87207 143.965714 3630.510254 148.112579 3925.181885 151.07515 27921.890625 158.09642 10469.853516 198.169479 4076.106445 206.11734 6234.538086 218.118347 5652.168457 236.127731 82829.65625 254.109512 4029.095215 254.136887 24230.306641 254.174606 731952.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016343981 PEPMASS=254.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_D-Erythrose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO3/c1-14(2,8-11-6-4-3-5-7-11)15-9-12(17)13(18)10-16/h3-7,12-13,15-18H,8-10H2,1-2H3/t12-,13+/m0/s1 INCHIAUX=LIPRNUNNFUMIKO-QWHCGFSZSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343981 SCANS=954 50.437069 6151.023926 51.602009 6807.322754 60.202801 7016.996582 65.122681 7998.904297 68.050148 25218.716797 69.034218 20999.939453 69.962112 7854.683105 73.798599 7420.791504 86.060654 84804.15625 87.044548 34936.355469 88.20504 9012.62207 91.054787 344853.53125 91.786797 7333.416016 92.552292 22839.013672 104.063713 8107.251953 104.070999 453898.15625 104.078117 13402.171875 104.08149 10416.134766 105.054863 21499.095703 105.07016 90427.695312 115.054604 18554.865234 117.055 9013.563477 118.797256 8389.040039 120.080673 29172.970703 122.081383 2724976.5 133.090424 10015.235352 133.101166 404480.9375 134.011414 9407.030273 134.096451 26530.847656 134.117599 11312.189453 148.111862 40123.273438 151.075272 181015.453125 152.080063 11370.27832 158.096878 17384.019531 167.381897 9120.09668 176.106812 20203.646484 193.101349 112149.007812 194.117493 63410.199219 195.121506 16669.292969 206.117432 12022.067383 208.112091 9513.376953 226.154648 10621.131836 236.12796 141583.84375 236.163727 28076.347656 254.135269 30846.580078 254.143295 33394.898438 254.174835 2064757.75 END IONS BEGIN IONS TITLE=CCMSLIB00016343982 PEPMASS=254.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_D-Erythrose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO3/c1-14(2,8-11-6-4-3-5-7-11)15-9-12(17)13(18)10-16/h3-7,12-13,15-18H,8-10H2,1-2H3/t12-,13+/m0/s1 INCHIAUX=LIPRNUNNFUMIKO-QWHCGFSZSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343982 SCANS=955 68.050392 12687.570312 68.787292 8236.102539 69.034264 26158.287109 70.900703 8394.407227 86.060638 106095.796875 87.04464 31508.0625 91.022079 8680.631836 91.05481 346175.15625 92.553284 18304.429688 104.065643 11062.355469 104.071007 437906.1875 104.07811 19014.544922 105.055138 24976.050781 105.070358 70448.03125 107.076073 10232.856445 122.063248 13903.168945 122.081367 2805087.25 123.405724 9327.87207 132.055283 10048.638672 133.101196 394906.5 134.096252 11559.408203 148.112747 14769.353516 151.075012 27636.005859 173.539413 9305.845703 210.072723 9028.43457 236.127945 77793.851562 254.134018 19062.183594 254.17482 1933955.375 262.516388 8550.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016343983 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C12H19NO4/c14-8-12(17)11(16)7-13-6-10(15)9-4-2-1-3-5-9/h1-5,10-17H,6-8H2/t10?,11-,12+/m0/s1 INCHIAUX=IQJHNKJIGWAKHE-GLXQMMQGSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343983 SCANS=956 50.09306 409647.8125 56.879791 452803.46875 57.839291 481340.03125 68.050262 1058072.25 69.03421 2757994.25 81.687813 568630.0 86.060493 3012926.5 87.044739 4511653.5 91.054733 2547792.25 92.549507 1852503.5 103.054672 885610.0625 104.070923 13940196.0 105.070122 16443271.0 108.114548 512162.96875 112.747627 534868.5 114.480057 617987.75 115.054314 1109088.0 117.057602 704921.1875 117.070061 1824950.25 118.066391 551329.625 119.073112 1905484.375 120.080917 23929132.0 122.096893 902116.5625 129.069672 5011199.5 130.065262 2370335.25 131.072693 756553.5625 132.080719 18337190.0 134.096344 59675320.0 134.107315 663572.9375 137.296051 543401.25 143.085388 1018244.125 144.080658 2546652.5 145.133148 1014406.4375 146.096451 6897614.0 153.070068 783191.5625 158.097046 993978.875 162.090805 1755577.0 168.08075 1439161.375 170.096024 7448620.5 188.107147 4408190.0 206.097061 914376.25 206.117355 44500276.0 206.137894 795239.9375 224.127792 160280080.0 233.710785 523420.53125 237.267593 587766.125 242.13826 90245600.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343984 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H16NO7P/c8-4-6(10)5(9)3-7-1-2-14-15(11,12)13/h5-10H,1-4H2,(H2,11,12,13)/t5-,6+/m0/s1 INCHIAUX=OPLAGFYAXYWCIL-NTSWFWBYSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343984 SCANS=957 56.050308 65699.226562 58.066059 39078.515625 61.029461 12485.370117 65.762802 6113.233398 66.277039 7074.647461 69.034027 26145.398438 70.065819 40214.570312 74.060654 21957.443359 74.393539 7559.827148 80.251961 5893.542969 83.049713 6921.635742 84.081207 14223.259766 86.06076 53200.195312 87.044701 34238.972656 88.076424 7664.163086 92.550713 41056.414062 94.065483 44963.097656 100.076408 9681.554688 105.054787 8718.857422 112.075996 139652.109375 130.086258 720660.25 144.080643 8354.574219 148.071976 46748.070312 148.077591 36955.90625 148.096695 7779338.0 148.121414 52269.242188 148.127853 17568.169922 166.107239 9335.525391 228.063416 22628.722656 246.073395 2514725.5 246.125259 15917.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016343985 PEPMASS=268.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H16NO7P/c8-4-6(10)5(9)3-7-1-2-14-15(11,12)13/h5-10H,1-4H2,(H2,11,12,13)/t5-,6+/m0/s1 INCHIAUX=OPLAGFYAXYWCIL-NTSWFWBYSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343985 SCANS=958 50.807671 10453.098633 51.929821 9966.459961 52.439991 11060.972656 53.750992 10511.043945 59.52602 10301.541992 60.64785 13476.479492 67.402229 12053.750977 75.195107 11469.932617 89.304512 13035.898438 92.552498 87452.992188 112.076057 14744.05957 120.966217 251776.578125 130.086182 108604.664062 148.096695 1313815.875 170.078613 4033198.5 188.0896 91611.703125 268.02478 19217.308594 268.055359 1927011.875 268.158051 49604.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016343986 PEPMASS=290.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H16NO9P/c9-2-6(11)5(10)1-8-4(7(12)13)3-17-18(14,15)16/h4-6,8-11H,1-3H2,(H,12,13)(H2,14,15,16)/t4-,5-,6+/m0/s1 INCHIAUX=DEARNVGZPFQFBK-HCWXCVPCSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343986 SCANS=959 51.985931 4106.819824 54.034721 6321.362793 56.050591 7120.620605 56.185951 3623.382812 58.0658 7980.909668 59.945389 4139.025879 60.045151 5714.842773 61.02935 4813.866211 62.060619 5112.280273 63.387699 3593.536865 67.693459 4061.711914 68.050133 12716.607422 69.034233 45979.011719 70.02948 10181.902344 71.049744 5717.182617 71.390457 3731.672607 72.044983 13835.400391 72.818657 3873.693848 73.029068 9349.599609 74.060661 9998.703125 80.049812 4720.095215 80.201813 4145.217285 82.06559 14649.561523 84.044922 24897.892578 86.060516 14760.586914 87.039703 6530.699707 87.04464 72889.710938 88.039864 170559.703125 92.54911 6376.431641 92.553993 4569.520996 94.06015 5365.26123 94.065651 55892.507812 96.044731 13820.300781 98.061073 4860.645996 99.043869 6110.711914 100.039703 67131.265625 100.075829 19755.998047 102.05545 66652.1875 104.070969 5912.340332 110.060371 46173.363281 112.07605 35561.109375 114.055267 53733.128906 116.807877 5232.055176 120.044907 6133.083496 128.070602 79506.5 130.049728 10859.075195 130.086212 65163.316406 132.065308 9740.086914 137.441483 5018.942383 138.054367 10458.200195 146.081085 107446.820312 156.065414 53059.828125 164.091278 10679.092773 174.075974 742901.0 175.387878 4140.298828 192.050247 26479.060547 192.057327 18541.875 192.086487 3796157.0 192.115173 21146.179688 192.122696 28152.146484 192.133118 10073.029297 244.057602 18325.056641 255.720383 4802.633789 272.137054 6829.70166 290.063049 588010.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016343987 PEPMASS=312.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H16NO9P/c9-2-6(11)5(10)1-8-4(7(12)13)3-17-18(14,15)16/h4-6,8-11H,1-3H2,(H,12,13)(H2,14,15,16)/t4-,5-,6+/m0/s1 INCHIAUX=DEARNVGZPFQFBK-HCWXCVPCSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:2919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343987 SCANS=960 53.637211 2622.550049 58.06583 4629.950684 58.629341 2248.005127 61.270061 2628.897705 68.951424 2494.307617 78.466026 2531.749023 79.911469 2677.167969 86.06015 3450.893311 90.271332 2852.95166 92.552856 22804.195312 100.503868 2811.995117 113.021362 21399.375 120.957397 3603.952148 120.96627 123302.15625 122.336197 2888.189453 126.701157 2653.369873 126.831932 2886.094238 130.086212 5338.484375 148.096664 17679.392578 169.806793 2734.733398 170.063721 6274.972656 170.078629 201180.828125 174.076508 14838.827148 186.073563 112391.820312 186.090759 4602.929688 191.680069 3217.425781 192.086731 50175.980469 214.068436 648356.0 214.084076 15640.686523 232.078491 11698.023438 234.148575 3145.246582 294.170074 6481.385742 312.007721 4199.359375 312.045044 201423.796875 312.081757 4146.524902 312.163116 3241.912842 END IONS BEGIN IONS TITLE=CCMSLIB00016343988 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18NO9P/c1-4(18-19(15,16)17)7(8(13)14)9-2-5(11)6(12)3-10/h4-7,9-12H,2-3H2,1H3,(H,13,14)(H2,15,16,17)/t4-,5+,6-,7+/m1/s1 INCHIAUX=VWLVFTKRZWAIDO-UCROKIRRSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343988 SCANS=961 51.524658 195226.296875 51.526901 57206.6875 56.050289 376230.8125 57.0345 100086.71875 58.06591 112352.210938 60.908211 48426.78125 61.02935 131970.40625 68.050308 314413.1875 69.034317 483905.34375 70.062141 94334.757812 70.065857 1440459.75 72.081444 105925.65625 74.060867 409905.0625 74.442863 59653.628906 82.065727 346308.90625 84.044991 148575.515625 84.081497 73286.265625 86.060623 1584443.0 87.044601 852718.875 88.039803 252438.828125 88.076347 121602.710938 92.549408 63146.09375 92.554367 62763.691406 96.044792 111602.851562 96.081139 186768.625 98.060417 454703.34375 100.039787 67231.703125 100.076172 414619.25 102.048576 53440.003906 102.055344 1805011.625 102.060722 33262.996094 104.070847 406029.8125 105.055054 82165.320312 106.065399 112583.21875 108.080963 285857.8125 112.076057 122871.96875 114.055199 1706436.25 114.091614 115165.429688 116.070793 1041585.25 124.075798 679708.1875 126.055428 61113.875 126.091377 253465.484375 128.070709 262902.0 132.065338 658459.4375 134.081589 66447.289062 142.074402 82180.617188 142.086182 3558911.75 142.097733 120860.59375 144.065857 396056.59375 144.101822 441984.34375 152.07045 123877.195312 160.096695 11324387.0 162.075729 276918.625 162.112473 429765.34375 170.080643 600011.125 178.107651 102326.390625 188.091599 11635310.0 195.127396 52599.761719 206.061859 478960.53125 206.102188 78458144.0 206.133545 304713.375 206.142899 538247.625 206.154526 197125.5625 258.073364 75755.929688 292.365448 57700.609375 304.078674 6681401.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343989 PEPMASS=366.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H20NO9P/c15-7-12(17)11(16)6-14-10(13(18)19)5-8-1-3-9(4-2-8)23-24(20,21)22/h1-4,10-12,14-17H,5-7H2,(H,18,19)(H2,20,21,22)/t10-,11-,12+/m0/s1 INCHIAUX=PQGPYOOZQTWXKZ-SDDRHHMPSA-N PUBMED=D-Erythrose_Amine_Batch3_P7_C7.mzML:scan:2916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343989 SCANS=962 55.578999 1993.021606 59.489269 2074.783691 69.034103 4934.421387 72.004822 2163.80835 82.85775 2236.061768 86.060432 7610.255859 87.04438 8693.540039 91.865822 2808.378418 92.551628 10775.525391 104.070892 34662.515625 107.049202 3367.240234 110.866364 2940.30835 112.714241 2679.940674 118.065407 4412.199219 122.081337 7070.871582 130.064957 4465.554199 144.080902 3278.46875 148.075592 9823.856445 162.091415 3400.207031 168.080551 9939.560547 186.090393 8582.563477 187.015472 31945.289062 199.01535 111863.054688 201.030807 38996.292969 203.010239 10442.405273 204.101654 8285.212891 216.041718 216914.03125 217.025894 38492.457031 222.112137 41637.359375 225.030167 5582.178711 226.026031 4754.118164 227.010391 9364.166016 228.041611 236326.375 230.057236 68833.023438 234.052063 6285.225098 235.035522 3763.056396 240.041061 7953.319824 240.122726 9438.359375 242.05722 44587.101562 245.020416 24868.888672 256.072327 3911.121826 258.051514 7359.917969 262.04715 44985.5 263.030518 6533.856445 264.041199 6617.514648 266.057465 90022.023438 274.04715 75231.585938 280.057861 9665.963867 284.067719 55345.882812 286.127411 6270.253906 288.061859 10153.342773 302.078308 630764.625 312.062195 41389.460938 320.088806 247612.234375 330.073486 42011.480469 348.08371 325749.84375 365.969482 3890.381836 366.094238 765261.5 366.189087 4872.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016343990 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C)(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-5-6-7-8-9(2)12-11(3,4)10(13)14/h9,12H,5-8H2,1-4H3,(H,13,14) INCHIAUX=GZUHKGAWSHRKBB-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343990 SCANS=963 51.377838 4583.151855 57.070721 140706.59375 68.050217 6909.53418 69.034309 33918.066406 83.223587 4293.713867 86.052887 6176.695312 86.0606 427335.9375 86.065277 6050.431641 87.039124 8682.433594 87.044594 485407.53125 87.049057 8125.841797 92.55027 5556.128906 103.123108 7953.526855 104.070923 371805.375 104.126259 6066.869629 113.481178 4828.759766 114.091522 8149.503906 115.095337 7920.382324 116.143433 39574.847656 125.09584 6710.179199 131.037384 10717.150391 131.153915 6298.746582 142.567169 5558.763184 143.036896 23538.699219 164.693771 5862.639648 170.153549 8802.694336 182.454147 6224.379395 197.154144 6013.49707 202.109695 23764.214844 202.179962 2446054.75 202.195709 84187.203125 202.213058 11174.770508 202.218872 15531.447266 202.232346 8068.662109 204.255905 5203.369629 215.611633 5979.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016343991 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C)(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-5-6-7-8-9(2)12-11(3,4)10(13)14/h9,12H,5-8H2,1-4H3,(H,13,14) INCHIAUX=GZUHKGAWSHRKBB-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343991 SCANS=964 51.189529 1549.094116 51.44651 1602.92334 53.000469 1449.177368 57.070679 12632.091797 58.063591 2245.651367 58.065971 26788.742188 62.060791 3339.399658 63.44368 1609.616943 72.081299 1711.343384 86.096741 5918.733398 87.100273 3020.268555 88.02198 12167.189453 92.553627 1860.024902 102.091743 19332.810547 104.016724 4186.098145 104.070953 61444.4375 114.091393 1744.749756 134.026901 20545.015625 149.519333 1877.599243 156.08403 3623.328613 156.17424 3284.348877 202.089554 41938.273438 202.16423 4443.96875 202.179794 147543.90625 202.23494 7419.012695 END IONS BEGIN IONS TITLE=CCMSLIB00016343992 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) INCHIAUX=XUBVKXDFQPXWCH-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343992 SCANS=965 52.7108 2030.952881 56.29414 2125.888428 57.04813 3765.901611 57.070728 173975.609375 57.072819 3803.406982 57.073601 5444.290039 61.888569 1978.401611 64.507561 2374.460693 67.055092 8486.985352 75.027069 27816.501953 78.038063 2843.87793 84.081337 1542169.25 84.091988 10915.347656 84.100983 2958.310059 89.280571 2579.437988 92.053192 5304.229004 92.547707 2995.59082 92.553001 6351.574219 105.036682 2745.944336 112.076141 5051.604492 113.059952 9240.057617 127.302643 2240.534912 129.138794 5155.692871 130.086212 1355969.875 130.106171 8743.415039 130.141815 6530.818359 131.154037 3540.057373 137.059967 9238.890625 156.886597 2644.308838 157.170288 3470.966553 171.336807 2779.809326 173.449051 2954.757324 182.173325 2359.051514 182.19014 204829.1875 187.21727 4011.405273 218.265945 2774.358398 225.910553 2756.395752 228.123077 3503.401855 228.133469 4729.478027 228.195496 1716589.625 228.244934 16012.183594 228.269379 10411.295898 END IONS BEGIN IONS TITLE=CCMSLIB00016343993 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C13H25NO2/c1-3-4-5-8-11(2)14-13(12(15)16)9-6-7-10-13/h11,14H,3-10H2,1-2H3,(H,15,16) INCHIAUX=XUBVKXDFQPXWCH-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343993 SCANS=966 55.054951 2516.650146 57.070782 2274.74585 60.095772 1514.303711 67.054871 6569.074219 69.070534 4821.920898 69.737823 1684.688843 71.049622 1703.674683 81.070457 14727.084961 83.086212 13767.712891 92.5522 2982.339844 93.070312 4178.491699 95.085907 37176.804688 97.065163 2160.566895 97.101433 10690.813477 99.080521 1873.494141 107.086067 2514.046875 109.101463 25780.841797 111.080566 6355.4375 115.07489 2413.594482 119.08548 7610.723145 121.101433 3329.713379 123.080673 3460.611328 123.116989 5311.303223 129.138718 2301.760742 130.050339 2313.904297 133.100983 10544.577148 135.116928 4874.932617 137.096024 3518.631836 141.090881 3006.9104 147.116394 6185.585938 149.132507 3753.0896 151.111435 3445.785889 151.147964 7274.702148 158.412369 1983.921265 175.147919 41837.796875 181.950546 2909.051514 193.158264 19089.552734 211.169388 10878.998047 228.195663 9319.322266 228.231964 16747.972656 228.268906 17832.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016343994 PEPMASS=176.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCS INCHI=InChI=1S/C9H21NS/c1-3-4-5-6-9(2)10-7-8-11/h9-11H,3-8H2,1-2H3 INCHIAUX=JIVMLZBGJAZLAE-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343994 SCANS=967 52.75761 48163.523438 52.851151 45604.414062 57.07074 1884441.25 61.011478 1752436.75 61.08984 63776.710938 62.580818 54005.9375 66.292908 57638.265625 69.481598 53970.085938 78.037827 1353903.375 90.251472 66295.664062 92.548851 152868.734375 92.554764 127878.109375 99.387871 65105.9375 105.585747 58522.25 116.143517 2360321.0 142.158615 79085.679688 159.120163 166632.484375 176.095947 68766.414062 176.146576 10872355.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343995 PEPMASS=176.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCS INCHI=InChI=1S/C9H21NS/c1-3-4-5-6-9(2)10-7-8-11/h9-11H,3-8H2,1-2H3 INCHIAUX=JIVMLZBGJAZLAE-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343995 SCANS=968 52.17411 16680.300781 57.06813 32871.886719 57.070709 405590.09375 61.01144 425390.65625 78.037827 241908.234375 92.554077 23249.453125 92.905312 22051.121094 93.245934 21851.164062 101.737587 24503.089844 103.694839 23593.023438 108.787048 20343.664062 116.143539 460928.3125 176.146591 2094159.75 176.160126 39875.835938 176.189835 36231.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016343996 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-3-4-5-6-8(2)11-9(7-14)10(12)13/h8-9,11,14H,3-7H2,1-2H3,(H,12,13) INCHIAUX=HLPXCCMLJPMYKP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343996 SCANS=969 57.04911 149726.15625 57.07074 7312281.0 57.073139 102206.898438 57.07365 187698.84375 58.995819 493592.28125 64.073387 131024.242188 75.508698 126470.59375 76.022209 2368918.75 86.990517 1413091.375 89.344048 156032.859375 92.553551 290359.71875 94.468002 168867.640625 95.235039 148571.921875 105.000732 5248051.5 116.143639 272057.15625 122.027107 26324394.0 126.660553 151392.78125 174.130875 714847.875 203.109604 282046.125 220.113846 339884.53125 220.136276 17581768.0 END IONS BEGIN IONS TITLE=CCMSLIB00016343997 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-3-4-5-6-8(2)11-9(7-14)10(12)13/h8-9,11,14H,3-7H2,1-2H3,(H,12,13) INCHIAUX=HLPXCCMLJPMYKP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343997 SCANS=970 56.438961 399467.8125 57.067841 346349.46875 57.07077 16822888.0 57.073669 783806.9375 57.21925 332885.4375 58.995762 761657.5 61.0466 350753.8125 76.02227 5523972.5 86.990593 2818929.0 88.04689 382197.9375 89.184822 364088.0625 89.792923 423606.90625 90.967751 409705.15625 92.549309 847757.5625 92.554482 711405.5 95.808884 387008.875 97.089783 457848.875 104.993683 852457.125 105.000816 14199732.0 116.1437 961109.375 122.027153 71292920.0 164.575058 403627.125 174.130981 1800632.125 195.669312 456713.15625 203.110062 455078.0625 220.136307 56428208.0 235.714554 579626.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016343998 PEPMASS=339.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S2/c1-3-4-5-6-9(2)15-11(13(18)19)8-21-20-7-10(14)12(16)17/h9-11,15H,3-8,14H2,1-2H3,(H,16,17)(H,18,19)/t9?,10-,11?/m0/s1 INCHIAUX=OXRNFUFBTQHESO-YVNMAJEFSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343998 SCANS=971 51.152451 2047.45752 54.375809 2346.193359 57.070721 17075.277344 71.982719 5040.090332 74.002983 2646.930176 74.006577 17672.962891 74.024391 21396.820312 76.02195 3223.603516 80.773857 2714.386475 86.015373 3810.977783 87.83744 2362.671143 88.039627 12372.830078 88.04483 2590.967773 92.016861 3388.695801 92.553467 8028.886719 96.113098 2511.453613 97.101662 4818.541992 99.719139 2653.01123 102.055122 4088.845947 105.000816 2791.604004 116.143539 11794.31543 120.011528 264657.34375 122.027107 47675.988281 123.148743 3302.257812 134.305038 2831.500977 151.983307 135396.53125 152.045273 2783.703369 153.999084 14726.503906 172.115372 22563.232422 172.132996 12375.212891 174.050674 15040.630859 177.998352 7539.830078 186.148621 30987.984375 195.025528 11106.920898 208.018387 2977.293701 218.078705 4625.77002 218.120697 964019.1875 218.177521 3828.327148 220.136856 2931.844482 224.005051 4408.828613 241.03096 43309.847656 252.107864 14858.322266 339.140106 225372.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016343999 PEPMASS=361.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S2/c1-3-4-5-6-9(2)15-11(13(18)19)8-21-20-7-10(14)12(16)17/h9-11,15H,3-8,14H2,1-2H3,(H,16,17)(H,18,19)/t9?,10-,11?/m0/s1 INCHIAUX=OXRNFUFBTQHESO-YVNMAJEFSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016343999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016343999 SCANS=972 57.147419 1981.827271 58.31638 1967.281982 59.888771 2100.56958 76.921547 2065.679199 92.552856 2824.5979 95.010643 5432.217285 95.936333 2113.140381 106.712044 2227.952637 126.9823 2686.271484 133.2715 2393.438721 133.5 2099.169922 141.993301 40122.621094 142.158691 9867.601562 144.008652 8782.144531 164.140411 6716.32959 173.96521 3329.887451 174.050018 165037.203125 175.965393 4923.223633 175.980957 135320.171875 175.997131 3196.841309 194.115097 9724.868164 199.980927 4023.723389 208.130753 30775.197266 217.991547 2691.57251 218.120392 3670.963379 222.091568 4331.071777 240.102402 65092.707031 241.720901 2243.452881 242.117783 17978.921875 263.01239 6680.46582 272.073212 2927.61499 274.090759 14205.913086 301.242401 2635.568359 316.102051 3758.120361 361.121979 375673.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344000 PEPMASS=339.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S2/c1-3-4-5-6-9(2)15-11(13(18)19)8-21-20-7-10(14)12(16)17/h9-11,15H,3-8,14H2,1-2H3,(H,16,17)(H,18,19)/t9?,10?,11-/m0/s1 INCHIAUX=OXRNFUFBTQHESO-ILDUYXDCSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344000 SCANS=973 51.152451 2047.45752 54.375809 2346.193359 57.070721 17075.277344 71.982719 5040.090332 74.002983 2646.930176 74.006577 17672.962891 74.024391 21396.820312 76.02195 3223.603516 80.773857 2714.386475 86.015373 3810.977783 87.83744 2362.671143 88.039627 12372.830078 88.04483 2590.967773 92.016861 3388.695801 92.553467 8028.886719 96.113098 2511.453613 97.101662 4818.541992 99.719139 2653.01123 102.055122 4088.845947 105.000816 2791.604004 116.143539 11794.31543 120.011528 264657.34375 122.027107 47675.988281 123.148743 3302.257812 134.305038 2831.500977 151.983307 135396.53125 152.045273 2783.703369 153.999084 14726.503906 172.115372 22563.232422 172.132996 12375.212891 174.050674 15040.630859 177.998352 7539.830078 186.148621 30987.984375 195.025528 11106.920898 208.018387 2977.293701 218.078705 4625.77002 218.120697 964019.1875 218.177521 3828.327148 220.136856 2931.844482 224.005051 4408.828613 241.03096 43309.847656 252.107864 14858.322266 339.140106 225372.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344001 PEPMASS=361.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S2/c1-3-4-5-6-9(2)15-11(13(18)19)8-21-20-7-10(14)12(16)17/h9-11,15H,3-8,14H2,1-2H3,(H,16,17)(H,18,19)/t9?,10?,11-/m0/s1 INCHIAUX=OXRNFUFBTQHESO-ILDUYXDCSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344001 SCANS=974 57.147419 1981.827271 58.31638 1967.281982 59.888771 2100.56958 76.921547 2065.679199 92.552856 2824.5979 95.010643 5432.217285 95.936333 2113.140381 106.712044 2227.952637 126.9823 2686.271484 133.2715 2393.438721 133.5 2099.169922 141.993301 40122.621094 142.158691 9867.601562 144.008652 8782.144531 164.140411 6716.32959 173.96521 3329.887451 174.050018 165037.203125 175.965393 4923.223633 175.980957 135320.171875 175.997131 3196.841309 194.115097 9724.868164 199.980927 4023.723389 208.130753 30775.197266 217.991547 2691.57251 218.120392 3670.963379 222.091568 4331.071777 240.102402 65092.707031 241.720901 2243.452881 242.117783 17978.921875 263.01239 6680.46582 272.073212 2927.61499 274.090759 14205.913086 301.242401 2635.568359 316.102051 3758.120361 361.121979 375673.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344002 PEPMASS=173.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCN INCHI=InChI=1S/C10H24N2/c1-3-4-5-7-10(2)12-9-6-8-11/h10,12H,3-9,11H2,1-2H3 INCHIAUX=JWHNVYYIMMJMQP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344002 SCANS=975 56.847469 13076.052734 57.070702 118677.039062 58.065971 719257.5625 75.092308 129040.585938 79.241531 15385.775391 80.465599 15726.764648 84.081337 49888.707031 92.550499 39159.070312 97.363823 15665.726562 97.660309 15690.873047 104.751381 15042.505859 108.904846 16896.158203 114.091652 19773.5625 116.143631 88173.734375 128.143265 118791.421875 132.091248 24464.148438 156.174576 4376374.0 173.168396 58356.671875 173.20108 4805001.0 174.049774 34628.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016344003 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H32N4O2/c1-5-6-7-9-12(2)19(4)15(17-3)18-11-8-10-13(16)14(20)21/h12-13H,5-11,16H2,1-4H3,(H,17,18)(H,20,21)/t12?,13-/m0/s1 INCHIAUX=HZHKSYSZSKGAAV-ABLWVSNPSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344003 SCANS=976 57.07082 146814.8125 68.255867 102695.546875 70.062576 136775.703125 70.065857 1357954.75 71.061073 203537.96875 72.077858 164786.90625 72.081497 1601453.625 86.398247 89097.46875 88.081917 145954.46875 88.087463 3725925.25 88.091949 66422.828125 88.092979 116311.484375 92.5485 149264.875 92.554512 214830.796875 97.076241 264773.875 98.060547 130867.734375 104.132584 80032.234375 112.086723 125684.414062 113.071243 455616.0625 114.103012 195446.3125 115.086739 826664.75 115.110573 128027.328125 116.07077 2134198.5 116.143623 245618.296875 140.118027 211728.984375 141.102127 537025.4375 142.133865 1107567.25 158.092331 426744.15625 158.114594 112781.960938 158.128616 5731030.5 168.174774 267278.28125 170.179047 114048.609375 170.190079 4085909.75 186.123596 516139.28125 195.185165 126560.5625 196.1698 134163.390625 203.150009 125010.671875 211.180634 210371.609375 212.211884 1577703.0 213.195847 1254814.25 214.164001 67334.851562 214.17981 4875511.5 249.440308 102320.421875 256.20166 899652.875 257.270355 543681.875 283.247925 211025.359375 285.765503 91571.460938 301.259369 21328654.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344004 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H32N4O2/c1-5-6-7-9-12(2)19(4)15(17-3)18-11-8-10-13(16)14(20)21/h12-13H,5-11,16H2,1-4H3,(H,17,18)(H,20,21)/t12?,13-/m0/s1 INCHIAUX=HZHKSYSZSKGAAV-ABLWVSNPSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344004 SCANS=977 70.065903 469424.78125 71.061111 80281.625 72.081573 525757.0625 72.567703 34966.230469 84.880981 35246.292969 88.087509 1333865.5 88.299004 41128.445312 92.550003 85794.015625 92.554527 45214.898438 97.076309 80118.28125 100.562782 45292.496094 112.086884 49289.316406 113.07122 195628.28125 114.102417 79004.859375 115.086594 329451.03125 116.070862 754032.125 116.143448 136471.625 140.117844 92787.492188 141.101837 173781.984375 142.133575 350784.53125 158.092545 82318.960938 158.128647 2025876.25 168.174576 151666.875 170.19017 1429796.5 178.717468 40333.828125 186.123047 136793.90625 211.180771 76648.554688 212.211975 481888.0 213.195892 458538.0 214.163696 31366.453125 214.179825 1787705.0 214.200729 89275.203125 256.201172 289906.34375 257.268616 225937.703125 283.249939 98227.007812 284.294769 109816.039062 292.315308 50587.910156 298.410797 47665.601562 301.259399 7988212.5 301.318146 165268.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344005 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-5-6-7-9-12(2)19-13(14(20)21)10-8-11-18-15(16-3)17-4/h12-13,19H,5-11H2,1-4H3,(H,20,21)(H2,16,17,18)/t12?,13-/m0/s1 INCHIAUX=GHEJMDSZCWWUHN-ABLWVSNPSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344005 SCANS=978 57.07082 146814.8125 68.255867 102695.546875 70.062576 136775.703125 70.065857 1357954.75 71.061073 203537.96875 72.077858 164786.90625 72.081497 1601453.625 86.398247 89097.46875 88.081917 145954.46875 88.087463 3725925.25 88.091949 66422.828125 88.092979 116311.484375 92.5485 149264.875 92.554512 214830.796875 97.076241 264773.875 98.060547 130867.734375 104.132584 80032.234375 112.086723 125684.414062 113.071243 455616.0625 114.103012 195446.3125 115.086739 826664.75 115.110573 128027.328125 116.07077 2134198.5 116.143623 245618.296875 140.118027 211728.984375 141.102127 537025.4375 142.133865 1107567.25 158.092331 426744.15625 158.114594 112781.960938 158.128616 5731030.5 168.174774 267278.28125 170.179047 114048.609375 170.190079 4085909.75 186.123596 516139.28125 195.185165 126560.5625 196.1698 134163.390625 203.150009 125010.671875 211.180634 210371.609375 212.211884 1577703.0 213.195847 1254814.25 214.164001 67334.851562 214.17981 4875511.5 249.440308 102320.421875 256.20166 899652.875 257.270355 543681.875 283.247925 211025.359375 285.765503 91571.460938 301.259369 21328654.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344006 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-5-6-7-9-12(2)19-13(14(20)21)10-8-11-18-15(16-3)17-4/h12-13,19H,5-11H2,1-4H3,(H,20,21)(H2,16,17,18)/t12?,13-/m0/s1 INCHIAUX=GHEJMDSZCWWUHN-ABLWVSNPSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344006 SCANS=979 70.065903 469424.78125 71.061111 80281.625 72.081573 525757.0625 72.567703 34966.230469 84.880981 35246.292969 88.087509 1333865.5 88.299004 41128.445312 92.550003 85794.015625 92.554527 45214.898438 97.076309 80118.28125 100.562782 45292.496094 112.086884 49289.316406 113.07122 195628.28125 114.102417 79004.859375 115.086594 329451.03125 116.070862 754032.125 116.143448 136471.625 140.117844 92787.492188 141.101837 173781.984375 142.133575 350784.53125 158.092545 82318.960938 158.128647 2025876.25 168.174576 151666.875 170.19017 1429796.5 178.717468 40333.828125 186.123047 136793.90625 211.180771 76648.554688 212.211975 481888.0 213.195892 458538.0 214.163696 31366.453125 214.179825 1787705.0 214.200729 89275.203125 256.201172 289906.34375 257.268616 225937.703125 283.249939 98227.007812 284.294769 109816.039062 292.315308 50587.910156 298.410797 47665.601562 301.259399 7988212.5 301.318146 165268.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344007 PEPMASS=349.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O5S/c1-3-4-5-6-10(2)16-11(14(19)20)7-8-13(18)17-12(9-23)15(21)22/h10-12,16,23H,3-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=GXQQJWQFQKKSTE-RAMGSTBQSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344007 SCANS=980 57.070789 60093.96875 57.072941 10577.131836 74.483223 11800.172852 75.209869 11485.12793 76.022118 66852.6875 84.039871 15789.592773 84.044991 400612.875 86.293518 12138.280273 86.990463 30046.271484 92.549522 16427.996094 92.554329 15099.87793 97.710167 13411.391602 102.055382 64080.363281 102.963951 13251.72168 105.000763 71035.984375 115.059059 13845.990234 116.143623 26263.644531 122.02713 824090.1875 127.59951 11988.235352 127.752869 14584.319336 128.143402 17890.291016 130.049866 1551810.625 130.057922 22327.689453 142.031937 223220.984375 142.159821 15681.189453 142.945297 12578.717773 145.677261 16559.644531 148.06041 16952.712891 154.158234 13587.084961 170.026505 21987.748047 174.130814 248381.21875 176.146927 99045.148438 177.150238 41226.511719 181.593002 14198.759766 182.153763 198433.71875 188.037506 579884.5625 200.163986 162516.390625 202.372833 13783.861328 215.048416 19047.273438 216.032516 50910.582031 224.211319 14064.563477 228.159073 422528.5625 233.05925 110673.226562 234.042679 967888.8125 234.13385 39828.523438 246.169907 59244.304688 251.068863 162488.71875 303.173157 333936.90625 331.167358 58055.25 344.300354 16020.754883 349.178528 2629961.5 349.251556 17049.228516 349.268585 44235.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016344008 PEPMASS=349.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O5S/c1-3-4-5-6-10(2)16-11(14(19)20)7-8-13(18)17-12(9-23)15(21)22/h10-12,16,23H,3-9H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/t10?,11-,12-/m0/s1 INCHIAUX=GXQQJWQFQKKSTE-RAMGSTBQSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344008 SCANS=981 50.735531 2338.08374 53.512718 2237.271729 56.050369 3028.318115 57.070751 34325.554688 60.871441 2607.556396 62.86544 2276.931152 63.70536 2352.462646 76.022133 19396.099609 84.044983 301827.71875 84.048813 7193.737793 85.029114 5240.708496 87.97551 2380.598389 92.551514 4839.962402 102.055321 219127.546875 102.062439 3713.05957 105.000778 17037.904297 114.091637 5058.168457 116.143387 2952.330078 122.027153 601403.4375 130.049866 196759.859375 130.086487 10646.292969 131.117767 9180.852539 132.011551 14936.438477 142.031906 65688.140625 148.060837 3655.764648 154.159409 4310.398926 169.043198 4311.262695 170.026886 28141.484375 174.131042 3822.651123 182.153763 82093.648438 187.053482 77151.570312 188.037476 89512.101562 199.073639 5049.647949 200.126099 8603.71875 200.164322 1124150.75 205.064499 5489.581055 206.120667 3643.428223 215.048157 168743.546875 216.032501 8835.889648 228.159073 39588.570312 233.058792 604583.3125 234.042679 108668.273438 234.066055 6113.347168 246.170074 6460.811035 247.73761 2849.726318 251.069107 23796.099609 303.173035 42758.667969 331.126434 6536.852051 331.16806 302269.1875 349.088654 7869.796875 349.178558 1101179.25 349.266479 10006.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344009 PEPMASS=278.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H27NO5/c1-3-4-5-6-9(2)14-10(7-15)12(18)13(19)11(17)8-16/h7,9-14,16-19H,3-6,8H2,1-2H3/t9?,10-,11+,12+,13+/m0/s1 INCHIAUX=SJVDJIUBPLWRLF-ONQCXXIWSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344009 SCANS=982 55.338428 5785.265625 57.070759 60042.175781 58.353619 5672.514648 60.042881 5682.271973 60.045238 71799.203125 62.98259 40843.617188 65.04583 10741.714844 71.535347 6868.462891 72.04512 153662.625 74.514526 5898.526855 78.244057 7929.927246 84.040527 8029.686035 84.045021 104530.148438 85.0289 39048.066406 86.060707 12626.84668 90.568657 6372.949707 92.552933 15112.90918 96.0448 31907.513672 97.028908 24946.160156 98.060577 36964.378906 102.055122 16351.882812 108.044823 9390.119141 109.028557 11166.198242 114.055107 33424.789062 115.038818 10815.487305 116.07074 8180.365234 120.987129 6839.000977 126.055 97848.492188 127.039459 42059.339844 144.065475 244766.234375 145.049438 23430.322266 153.09938 19546.023438 158.153824 26194.478516 162.062042 10998.020508 162.075882 390524.125 170.153656 52518.082031 190.107437 29776.3125 194.153976 15398.263672 234.151535 11837.129883 242.174393 71421.125 260.12851 24379.912109 260.185272 3210036.25 278.11615 52810.972656 278.195862 615520.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344010 PEPMASS=278.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H27NO5/c1-3-4-5-6-9(2)14-10(7-15)12(18)13(19)11(17)8-16/h7,9-14,16-19H,3-6,8H2,1-2H3/t9?,10-,11+,12+,13+/m0/s1 INCHIAUX=SJVDJIUBPLWRLF-ONQCXXIWSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344010 SCANS=983 57.070751 65735.414062 59.06142 8642.841797 60.045189 105818.492188 60.04755 9036.989258 65.046143 12473.326172 67.240936 9397.15625 69.034286 18706.904297 69.534981 7768.614746 72.04512 200970.4375 72.049103 10116.702148 81.510941 8234.124023 84.045013 134578.59375 85.028999 55820.199219 86.060768 18721.304688 90.055573 11231.630859 92.553391 20979.007812 96.044991 34463.394531 97.028999 25828.003906 98.060463 52973.386719 102.055496 39113.605469 114.055382 28642.992188 115.039436 21400.296875 126.054916 117291.648438 127.039139 56603.757812 144.054047 20019.335938 144.06543 307659.15625 145.049789 23540.498047 158.15419 28150.017578 162.061935 18454.751953 162.064423 9576.286133 162.075867 551918.125 162.096313 12746.948242 167.047684 10546.831055 170.153427 87981.9375 182.154022 11581.570312 190.107086 63228.160156 191.272079 9843.974609 194.153992 19405.533203 226.91185 9594.25 242.174759 97889.523438 260.128387 31958.080078 260.185272 4428409.0 260.291351 11605.703125 278.195831 787410.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344011 PEPMASS=278.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H27NO5/c1-3-4-5-6-9(2)14-10(7-15)12(18)13(19)11(17)8-16/h7,9-14,16-19H,3-6,8H2,1-2H3/t9?,10-,11+,12+,13+/m0/s1 INCHIAUX=SJVDJIUBPLWRLF-ONQCXXIWSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344011 SCANS=984 50.562592 4162.041992 51.123631 4664.949707 53.119919 4463.412109 53.298931 4580.601562 56.050381 15821.306641 57.068489 9587.482422 57.070759 203314.90625 57.073601 6485.587402 59.409401 4571.612793 60.045231 250191.25 60.048382 8439.457031 61.02916 5716.394043 63.155071 5293.595215 63.44474 5583.787109 65.045067 23740.738281 68.050163 20785.341797 68.322906 5761.353516 69.034203 36874.742188 70.065781 16753.759766 72.04512 556015.3125 72.048592 9363.472656 73.028923 6923.973633 80.050011 15026.1875 81.034111 11357.976562 84.039909 11031.913086 84.045013 363487.84375 84.049171 5351.243164 84.05027 7788.065918 85.029007 163279.390625 86.060677 39850.578125 90.055321 21874.255859 92.548424 10144.117188 92.554398 14177.650391 95.610603 5922.15625 96.038986 8792.780273 96.044853 118143.726562 97.028763 106183.601562 98.060463 157994.421875 99.044388 24596.773438 100.039711 7189.654297 102.05529 91603.835938 108.044548 31519.220703 109.028542 24234.671875 114.055206 112336.242188 115.039101 58023.140625 116.070747 25688.664062 116.143593 8333.504883 126.055054 394210.5625 127.030434 11674.014648 127.039093 138022.4375 128.143585 9091.640625 129.269531 5851.73584 132.06572 10852.510742 134.631622 5703.314941 144.06546 882700.9375 145.04953 52985.179688 154.158676 20558.304688 156.137924 10570.314453 158.153809 84973.273438 162.048584 8315.791016 162.075912 1412591.375 170.139084 8095.867188 170.153793 218290.0 180.087723 8269.150391 180.284317 6918.875 182.153824 32307.367188 190.107086 112283.804688 194.153427 56112.144531 199.885925 6024.685547 212.164581 6839.882812 224.16362 17817.318359 242.174744 211941.34375 260.112091 20962.320312 260.127869 70944.265625 260.139557 53224.726562 260.185364 10107399.0 260.230988 64233.304688 260.24231 70305.5625 260.25882 26259.841797 260.275055 13010.972656 260.291962 9198.393555 278.195892 1834540.5 278.259674 17620.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016344012 PEPMASS=406.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31N3O6S/c1-3-4-5-6-11(2)19-12(17(25)26)7-8-14(21)20-13(10-27)16(24)18-9-15(22)23/h11-13,19,27H,3-10H2,1-2H3,(H,18,24)(H,20,21)(H,22,23)(H,25,26) INCHIAUX=GBRRESYGHLZLLZ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344012 SCANS=985 57.070702 12337.890625 58.995861 4652.630371 75.192581 3237.722412 76.018051 5968.086914 76.02224 101263.609375 76.026573 5279.754883 76.040398 3276.234375 84.044937 98515.585938 92.553383 9972.203125 102.055519 6871.529297 116.016647 54071.996094 116.143608 13084.033203 116.728409 2662.396729 130.049866 505886.5625 142.032013 156110.9375 144.011337 64680.15625 146.027863 4082.900879 154.133987 16475.517578 154.159027 7912.678223 162.002029 4425.570312 162.021759 252355.234375 164.091339 9171.602539 170.026825 112273.554688 179.035507 2241.696045 179.048279 227512.921875 182.154266 19692.330078 187.053833 6295.013672 188.037689 20781.789062 188.054138 6359.782227 199.05365 31143.820312 210.19635 34259.523438 215.029816 2913.482422 215.048737 12785.166016 216.032791 8063.550293 227.04808 21139.949219 228.140869 2883.926758 228.159149 306399.78125 233.058731 54837.339844 245.05867 184276.6875 255.302292 3554.948486 256.741852 3408.877441 262.201111 29618.351562 273.053284 33489.414062 291.038574 2337.608398 291.064117 168603.609375 291.097351 6359.584473 298.626587 2733.951172 303.173279 6700.20166 308.091675 13652.977539 323.172485 3155.162598 331.168243 39514.375 342.18634 5790.124512 349.17865 5611.911133 388.191071 10601.632812 406.200195 636750.8125 406.321106 11545.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016344013 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-3-4-5-6-9(2)12-10(7-8-15)11(13)14/h9-10,12,15H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m0/s1 INCHIAUX=DAFIMSILCAKYDS-AXDSSHIGSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344013 SCANS=986 56.050369 1773340.5 57.070759 8879354.0 57.073101 131128.9375 57.073662 273272.8125 62.557812 158030.734375 73.011276 571038.8125 90.037727 46424652.0 92.549263 431994.09375 92.554893 409914.34375 102.055283 306031.53125 105.676102 197729.078125 118.03231 18137472.0 118.038918 306322.90625 119.016182 590362.8125 132.992172 189300.625 136.042572 43125304.0 165.108826 165000.53125 188.130981 241288.625 188.146713 3161389.5 198.420792 179820.40625 234.151932 50590640.0 238.119568 200979.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344014 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-3-4-5-6-9(2)12-10(7-8-15)11(13)14/h9-10,12,15H,3-8H2,1-2H3,(H,13,14)/t9?,10-/m0/s1 INCHIAUX=DAFIMSILCAKYDS-AXDSSHIGSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344014 SCANS=987 50.00433 393029.625 50.785938 315522.5625 56.050411 2124501.75 57.06818 766644.75 57.07077 11651266.0 60.667179 391665.0 73.011292 933360.8125 76.834671 313450.9375 90.03775 63692716.0 92.548973 693915.875 92.554024 819779.0625 96.625992 372055.40625 102.054977 914882.25 118.03231 22234152.0 119.015961 865859.375 136.042587 48750968.0 188.146408 4853762.0 209.537231 427602.25 234.151932 63686080.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344015 PEPMASS=131.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NN INCHI=InChI=1S/C7H18N2/c1-3-4-5-6-7(2)9-8/h7,9H,3-6,8H2,1-2H3 INCHIAUX=QASRWQHUFYVGQC-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344015 SCANS=988 55.829708 1919.77124 58.06599 92366.554688 58.068272 1086.928223 61.041229 1387.706909 66.844742 1590.111084 72.045097 5740.086426 72.077461 3234.56665 72.081543 105982.671875 72.084747 2024.139038 72.085663 3289.050293 84.08123 3992.480957 85.084709 19405.025391 86.086029 6851.347168 86.097023 1129049.625 86.105453 5957.523926 86.107964 7522.833984 88.0047 15389.303711 90.977127 7884.819824 92.551758 2155.749023 97.009903 21106.765625 99.512558 5645.334473 99.782982 1731.124512 100.105659 4347.175781 100.112503 207426.015625 106.015533 2102.325439 108.517738 3595.241943 114.091599 99984.53125 114.127983 131445.71875 115.964104 2003.345703 122.773888 1808.253784 131.08963 4276.443848 131.118057 17842.382812 131.154297 188483.203125 133.974472 3098.013916 138.979904 2014.588379 140.246628 1795.502808 147.682434 1768.625366 END IONS BEGIN IONS TITLE=CCMSLIB00016344016 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-4-5-6-7-12(2)16(3)9-8-13-10-14-11-15-13/h10-12H,4-9H2,1-3H3,(H,14,15) INCHIAUX=GJWNFHATAFYVMP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344016 SCANS=989 52.047798 628037.3125 56.052502 864866.5 57.070889 2966721.0 58.06588 3944530.5 68.050362 1282007.75 79.238541 801471.0625 92.108101 749193.25 92.549217 1781830.375 92.554443 1280757.875 96.069023 1423788.75 97.076462 157896224.0 109.060783 1176844.75 109.076286 190698128.0 114.115623 701242.1875 124.086807 984315.25 126.095093 1970059.75 126.102623 120736160.0 128.143387 19862278.0 132.742599 892019.3125 136.638275 873134.9375 207.186447 1125711.125 222.196625 7002388.5 224.166199 4776582.0 224.175446 4079763.75 224.211823 588676224.0 224.248657 2468929.75 224.257767 3996689.0 243.083603 821972.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344017 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-4-5-6-7-12(2)16(3)9-8-13-10-14-11-15-13/h10-12H,4-9H2,1-3H3,(H,14,15) INCHIAUX=GJWNFHATAFYVMP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344017 SCANS=990 54.02219 421311.0 57.070839 1631218.5 58.065929 797883.25 68.050171 626580.1875 71.902893 510605.9375 86.389488 503183.75 92.552612 1681293.125 96.06913 706176.75 97.076462 57102760.0 97.081642 523037.84375 103.222572 557986.1875 109.076286 64420248.0 109.082008 1168241.5 109.084068 1429886.0 126.102654 43638776.0 126.110153 410362.4375 128.143387 7174187.0 154.820923 573576.75 222.177475 636727.5 222.195129 2763885.5 224.153152 722478.8125 224.211838 268539328.0 224.247025 850451.875 224.25769 1772751.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344018 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-4-5-6-7-12(2)16(3)9-8-13-10-14-11-15-13/h10-12H,4-9H2,1-3H3,(H,14,15) INCHIAUX=GJWNFHATAFYVMP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344018 SCANS=991 66.328911 1613.360596 80.708168 1790.726196 92.552269 8492.608398 97.076523 37269.894531 98.170502 1758.226074 109.064972 2072.816895 109.07634 43139.964844 113.963417 1982.885254 120.219727 1821.033691 126.082672 1774.183228 126.102676 27795.517578 128.143814 2661.278076 131.973724 1976.41687 149.022949 3878.33667 150.026703 8187.233398 155.974609 6046.192871 159.969894 2416.055176 174.996109 1765.75415 177.956329 4475.21582 178.103104 1995.77063 180.679901 1854.742432 200.972946 6331.080078 221.421036 2184.678711 222.196396 2171.29834 224.127731 5384.094238 224.18927 3000.049072 224.212006 117260.375 224.231888 3037.453369 226.043137 8865.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016344019 PEPMASS=268.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-4-5-6-7-11(2)16-13(14(18)19)8-12-9-15-10-17(12)3/h9-11,13,16H,4-8H2,1-3H3,(H,18,19)/t11?,13-/m0/s1 INCHIAUX=IKJREBBRMLZUGK-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344019 SCANS=992 50.577591 166524.28125 58.06601 225381.625 60.244339 212295.28125 65.89978 223773.328125 80.619133 226322.1875 83.060997 3992019.0 90.154358 206337.890625 91.047333 197192.390625 92.553612 628011.0625 93.161591 224876.125 95.061073 762489.375 96.068649 18883126.0 97.076469 26200612.0 97.081413 336579.8125 109.076317 38912836.0 110.071518 5233951.0 123.05497 345083.6875 124.087029 48686748.0 125.071136 1719045.125 125.094849 32180940.0 125.114304 260930.578125 126.102638 31454058.0 128.14389 531262.6875 141.06575 1856189.875 142.158813 852924.0625 148.228027 221167.375 152.08165 537722.1875 153.065735 13219210.0 161.374146 239964.375 161.756699 240347.546875 164.951447 266632.09375 183.184692 426782.09375 222.196396 273519.09375 224.211868 83307472.0 241.212158 228043.46875 250.190994 5865302.5 264.56958 258863.96875 268.20163 101264848.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344020 PEPMASS=290.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-4-5-6-7-11(2)16-13(14(18)19)8-12-9-15-10-17(12)3/h9-11,13,16H,4-8H2,1-3H3,(H,18,19)/t11?,13-/m0/s1 INCHIAUX=IKJREBBRMLZUGK-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344020 SCANS=993 69.400352 1876.094971 70.250992 2168.664307 92.549248 10461.393555 92.555519 4528.96875 119.058067 10071.597656 131.117798 3016.158936 143.27771 2076.10498 149.48262 2274.27002 150.125214 79677.546875 150.137451 2708.363281 168.135605 14582.251953 175.046707 5209.050293 194.115067 359641.6875 213.110519 2186.138184 290.18338 75324.070312 290.250824 6154.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016344021 PEPMASS=190.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCSC INCHI=InChI=1S/C10H23NS/c1-4-5-6-7-10(2)11-8-9-12-3/h10-11H,4-9H2,1-3H3 INCHIAUX=BSCXODYSXGKBNC-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344021 SCANS=994 50.416229 26503.601562 56.805099 25121.527344 57.070641 43145.515625 57.487881 29906.179688 58.995731 35215.261719 75.026978 11469081.0 85.078339 37177.652344 89.991341 29228.935547 92.053337 28315.822266 92.549942 128856.023438 114.077454 32605.419922 130.499817 29053.5 142.159073 90270.1875 150.311325 35926.695312 190.162186 1935200.375 206.110245 33597.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016344022 PEPMASS=190.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCSC INCHI=InChI=1S/C10H23NS/c1-4-5-6-7-10(2)11-8-9-12-3/h10-11H,4-9H2,1-3H3 INCHIAUX=BSCXODYSXGKBNC-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344022 SCANS=995 61.50938 1474.665161 69.747704 1302.835571 73.011383 2213.577148 74.320107 1667.567627 75.022842 3106.355713 75.027 59281.921875 81.937553 1507.496582 92.550461 3817.002441 95.682991 1487.252686 98.626106 1794.903076 100.964722 1561.434937 109.711868 1694.750488 130.158463 2070.675293 142.158844 1807.913086 144.993515 1922.5177 145.031723 3369.872803 149.404678 1653.894653 190.052017 2131.770752 190.162125 18557.228516 201.225693 1695.234253 END IONS BEGIN IONS TITLE=CCMSLIB00016344023 PEPMASS=190.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCSC INCHI=InChI=1S/C10H23NS/c1-4-5-6-7-10(2)11-8-9-12-3/h10-11H,4-9H2,1-3H3 INCHIAUX=BSCXODYSXGKBNC-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344023 SCANS=996 50.561211 1307.828125 50.772282 1349.144531 54.298801 1334.255371 61.429359 1328.002197 75.027023 34345.582031 92.550591 1814.314941 107.693489 1562.468018 114.277512 1578.55188 142.560608 1773.000732 145.031509 5534.914062 163.15567 2340.147705 182.576859 1657.799805 190.088287 3275.180176 190.161728 8502.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016344024 PEPMASS=190.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCSC INCHI=InChI=1S/C10H23NS/c1-4-5-6-7-10(2)11-8-9-12-3/h10-11H,4-9H2,1-3H3 INCHIAUX=BSCXODYSXGKBNC-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:4658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344024 SCANS=997 62.882858 1795.945801 72.520943 1401.789917 75.026978 48394.140625 79.884712 1704.809082 92.001404 1744.112183 92.552551 5228.147461 99.609123 1952.589233 135.068649 1593.394653 145.03154 7617.221191 145.682846 1695.997803 156.797272 1814.024292 163.155014 2514.672363 174.340393 1773.929688 190.088242 3894.67627 190.162247 8488.512695 END IONS BEGIN IONS TITLE=CCMSLIB00016344025 PEPMASS=174.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCO INCHI=InChI=1S/C10H23NO/c1-3-4-5-7-10(2)11-8-6-9-12/h10-12H,3-9H2,1-2H3 INCHIAUX=FVAUZMMHVSGLCN-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344025 SCANS=998 50.491081 5549.044922 51.91983 5538.689941 52.110931 5124.599121 57.070671 13323.598633 58.065811 21058.570312 60.045052 7332.29248 70.42524 6305.709961 72.045082 53684.035156 72.081512 214638.6875 73.048439 35910.820312 73.078568 11036.929688 73.084801 205145.484375 76.076447 50860.085938 86.319344 5301.950195 92.551643 20310.945312 100.473984 6550.046875 113.107658 47854.886719 114.091599 1214169.125 114.105179 10565.408203 114.11071 143266.1875 114.127693 9031.681641 115.088547 122171.109375 115.094948 3113051.0 115.116531 9879.015625 115.131332 13210.898438 117.646339 6223.072754 129.102249 55139.203125 130.55014 8008.924316 131.03746 11490.588867 131.107605 10065.888672 131.110214 10830.317383 131.117889 782730.0 132.121567 2138317.0 132.142258 14693.907227 143.037262 17027.757812 156.121475 72712.101562 157.053116 10137.429688 174.07959 16543.445312 174.132065 824842.875 174.168655 97927.90625 174.185623 268676.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344026 PEPMASS=187.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCN INCHI=InChI=1S/C11H26N2/c1-3-4-5-8-11(2)13-10-7-6-9-12/h11,13H,3-10,12H2,1-2H3 INCHIAUX=UPIJONKPJDDKHJ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344026 SCANS=999 57.07085 648561.375 60.630058 311988.59375 72.081497 81715752.0 92.551178 2528038.25 116.143608 2689185.5 147.45285 298847.65625 170.190125 49934432.0 173.165527 332271.46875 187.216721 22576882.0 187.229446 566512.5 187.64682 298825.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344027 PEPMASS=187.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCN INCHI=InChI=1S/C11H26N2/c1-3-4-5-8-11(2)13-10-7-6-9-12/h11,13H,3-10,12H2,1-2H3 INCHIAUX=UPIJONKPJDDKHJ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344027 SCANS=1000 57.070919 173909.5625 59.922501 57490.417969 62.378021 62977.191406 71.030792 59239.425781 72.081512 17313708.0 72.490318 69658.71875 77.496803 74295.375 83.13501 64934.4375 92.553062 367075.78125 116.143349 518806.46875 126.647118 82026.078125 170.190155 10813803.0 182.838715 77818.851562 187.216766 5231409.0 187.229477 119848.375 202.375534 85793.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344028 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-4-6-7-8-11(3)14-12(13(15)16)10-17-9-5-2/h5,11-12,14H,2,4,6-10H2,1,3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=WAEXXOKAOMTVJS-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344028 SCANS=1001 55.01897 16518.392578 57.068371 13816.225586 57.070759 548352.25 57.073582 23775.492188 58.99596 19093.109375 62.296299 16954.890625 65.041222 21466.857422 73.003067 33762.0 73.011368 6715950.5 73.028938 20263.976562 74.006653 63136.148438 80.554138 17508.238281 85.982483 19436.605469 86.990623 42602.589844 88.039848 140003.015625 92.552582 41875.1875 95.060913 74645.21875 99.026443 100397.398438 116.052917 54482.335938 116.143593 545142.4375 116.151443 42220.785156 120.011528 154084.609375 121.690804 19593.404297 128.143661 131769.125 133.034088 281477.125 143.15419 81224.757812 144.040131 21416.904297 144.994583 45579.566406 145.001297 52859.878906 145.008072 197313.171875 145.012878 185701.46875 145.031769 25834578.0 145.051086 82835.0 145.055862 158636.078125 145.062393 63629.722656 145.076462 29432.613281 145.10347 24747.552734 162.058777 1415490.25 172.11496 323012.625 174.131088 43914.6875 186.14856 318062.9375 200.237427 49212.035156 214.16217 62365.667969 218.120667 380636.71875 243.14122 24987.398438 260.168121 8613005.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344029 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-4-6-7-8-11(3)14-12(13(15)16)10-17-9-5-2/h5,11-12,14H,2,4,6-10H2,1,3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=WAEXXOKAOMTVJS-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344029 SCANS=1002 50.008869 108662.039062 57.07074 244842.296875 57.239422 124465.0 61.942879 109500.125 64.912743 101240.1875 73.01136 3655228.0 83.813652 107645.554688 85.805077 123214.171875 88.811012 122158.703125 92.550751 369254.0 96.290062 111362.539062 116.143921 265910.53125 120.011223 213768.21875 145.031677 13440163.0 145.04361 245611.625 162.057953 319302.59375 181.663574 163360.046875 218.120865 222744.9375 260.166931 2890582.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344030 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-4-6-7-8-11(3)14-12(13(15)16)10-17-9-5-2/h5,11-12,14H,2,4,6-10H2,1,3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=WAEXXOKAOMTVJS-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344030 SCANS=1003 58.358212 1588.324585 70.377769 1834.024902 73.011322 19277.490234 92.553719 4065.798584 120.472458 1643.328247 145.031662 61901.972656 162.058365 4636.75 163.435699 1863.491455 172.292938 1892.674194 217.546783 1989.133301 221.164825 3491.756104 233.18251 2262.537354 260.167236 26150.990234 260.240723 3267.837158 END IONS BEGIN IONS TITLE=CCMSLIB00016344031 PEPMASS=282.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-4-6-7-8-11(3)14-12(13(15)16)10-17-9-5-2/h5,11-12,14H,2,4,6-10H2,1,3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=WAEXXOKAOMTVJS-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch5_P5_E2.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344031 SCANS=1004 52.465248 2901.711426 53.95816 2801.303955 55.744789 3020.325928 56.114109 3410.205566 63.501862 3483.388672 63.56665 3998.52002 75.766647 3618.5979 92.551399 22140.386719 95.010689 19258.773438 96.068573 5416.95752 97.076622 3753.226074 126.763138 3463.596436 127.594063 3293.45166 132.07016 15357.796875 139.018799 20539.583984 166.999008 8608.030273 167.01358 405034.875 167.028015 10207.362305 196.113022 8110.523438 207.573868 4101.367188 208.130737 6307.159668 236.176636 3925.063721 282.149475 515331.65625 282.21463 40176.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016344032 PEPMASS=254.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO7/c1-4(9(16)17)10-2-5(12)7(14)8(15)6(13)3-11/h4-8,10-15H,2-3H2,1H3,(H,16,17)/t4?,5-,6+,7+,8+/m0/s1 INCHIAUX=NEOSULLWWIOIGB-XUQKIGAKSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344032 SCANS=1005 51.636459 1958.734741 55.18306 1941.675171 56.0504 5221.911621 58.066029 2277.137207 66.281219 1956.8573 69.866592 1814.75061 72.081482 6525.810547 72.098396 2289.56665 73.011459 2368.619141 81.070488 27279.373047 82.082207 2803.154541 83.07814 122980.523438 83.083366 3158.480225 83.086067 6164.470215 83.920731 2017.845581 84.081444 8925.495117 84.139038 2692.992432 86.096947 11422.020508 88.092842 2788.797363 89.950783 1925.801514 90.031914 3124.971924 90.037773 126843.15625 90.043533 3447.449219 91.05484 3156.482178 91.77536 2229.198242 92.553513 2513.364014 95.086113 7360.562988 100.02198 3998.002197 101.088287 17219.128906 102.037537 4444.490234 105.07029 34124.316406 107.076683 2286.291504 108.073067 182602.390625 109.09243 5723.958984 110.08873 390547.15625 110.112968 7595.808594 114.128487 3517.067627 116.071007 7062.902344 118.032333 272624.25 118.086418 13004.533203 119.036621 4805.404785 128.07077 11254.716797 128.09906 88255.070312 130.086197 4336.849121 132.070114 3317.729248 132.101883 19156.917969 133.032059 4873.169434 136.103241 4578.651367 137.059357 3494.168213 137.099197 332927.5 137.122803 10425.249023 137.132751 6949.015625 142.356857 2403.07251 145.089111 12025.146484 146.086029 12876.148438 151.114685 14470.666016 159.184036 2555.544678 174.095139 3058.643799 175.258316 2089.76416 180.896774 2183.18042 192.27655 2424.031982 194.100113 3450.261719 196.160004 3205.278809 208.115143 5224.101074 208.181259 7117.649414 208.205719 50738.339844 213.126984 12438.765625 215.144135 2121.523682 215.222061 2301.203857 254.121964 16556.6875 254.150421 3122.442871 254.188431 31161.208984 254.211319 212214.859375 254.281631 12282.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016344033 PEPMASS=297.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H20N2O8/c11-7(16)1-4(10(19)20)12-2-5(14)8(17)9(18)6(15)3-13/h4-6,8-9,12-15,17-18H,1-3H2,(H2,11,16)(H,19,20)/t4?,5-,6+,8+,9+/m0/s1 INCHIAUX=PLEDPSZFNFQPOG-GUSONKAWSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344033 SCANS=1006 53.955448 1989.39856 60.045219 17789.525391 61.026691 2472.281494 61.029461 2941.097656 67.476158 2002.311401 69.034264 21249.611328 70.066048 16902.087891 70.075752 2449.435303 74.024422 6015.918945 74.280983 4417.472656 76.039871 4940.080078 77.994034 2442.78833 81.033669 11879.794922 83.049408 11980.183594 84.044823 6997.321289 85.028618 7550.0 86.02401 5402.132812 87.044327 3049.55249 87.055817 17792.181641 88.039886 313997.71875 88.045082 9052.671875 88.047684 4777.365723 89.808594 2903.308105 92.076477 2668.858887 92.551521 4834.5625 97.028549 2941.748779 99.044067 7136.003906 100.039864 12825.229492 101.071152 12127.643555 102.055107 5851.096191 103.038971 10261.128906 105.44886 2724.588867 110.059937 11380.258789 111.044418 56777.207031 114.055054 3631.244385 115.039223 6006.991699 116.034172 9775.506836 116.070793 49164.800781 117.054657 10042.736328 117.065872 5016.947754 118.049858 6708.831543 120.04451 25985.550781 122.060173 2654.687012 126.054588 7383.144043 128.034286 17446.205078 128.070831 12145.828125 129.054688 50320.246094 129.424896 2416.23877 130.049622 5818.049316 132.111115 3163.201416 133.060791 76901.898438 134.044495 3702.996826 138.054901 23858.886719 142.049377 9308.828125 145.049469 4389.391602 145.060669 60840.554688 146.044617 22694.931641 146.080902 5423.406738 147.064941 3740.262207 154.049805 4302.331543 156.065491 27660.316406 159.075485 2971.006836 160.060211 28143.175781 164.091766 93448.15625 165.07518 5931.629395 166.04953 9764.206055 174.075989 56242.125 175.071075 4251.680664 182.10228 69825.421875 184.060516 14306.946289 190.107285 16289.271484 192.068176 3341.676514 192.086533 176221.828125 192.104645 5123.236816 193.945038 2948.610107 199.990707 3157.1604 200.763474 2516.590332 202.070892 27109.15625 208.061508 3971.638428 208.118683 5025.478516 213.087433 2572.533936 216.086609 68515.671875 216.122147 9624.033203 220.081375 176985.984375 225.085449 3061.250977 227.956024 6905.05957 233.112518 16320.56543 234.097061 155101.21875 234.131256 19612.800781 238.091919 594183.0625 251.096634 4302.637695 251.123535 165388.90625 251.15036 3668.665771 251.16275 3838.732178 252.107544 22452.123047 255.950607 6463.746094 261.144806 7345.226562 262.091492 13988.567383 262.126495 3787.269043 279.118561 35252.765625 279.154907 36366.65625 280.10257 20154.273438 280.138702 31671.666016 297.058929 11292.62207 297.075409 9780.375 297.103394 32416.345703 297.129272 1694314.375 297.164154 150050.96875 297.199524 8367.991211 297.237335 6194.31543 297.333099 4714.47168 END IONS BEGIN IONS TITLE=CCMSLIB00016344034 PEPMASS=319.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H20N2O8/c11-7(16)1-4(10(19)20)12-2-5(14)8(17)9(18)6(15)3-13/h4-6,8-9,12-15,17-18H,1-3H2,(H2,11,16)(H,19,20)/t4?,5-,6+,8+,9+/m0/s1 INCHIAUX=PLEDPSZFNFQPOG-GUSONKAWSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344034 SCANS=1007 55.687321 2073.020752 58.108349 1816.625977 58.166729 1662.235596 58.47773 2179.635254 72.658737 2016.054199 79.776741 3312.13208 80.55983 2257.815918 92.55114 9989.69043 94.111778 2286.687256 97.916298 2103.603271 114.102798 2092.335449 120.989799 5093.612793 123.114853 2125.552246 138.016129 36635.707031 173.042114 26310.123047 173.873444 2219.440186 187.057877 2504.108643 199.990875 15202.816406 204.084152 147511.515625 216.084137 61099.152344 218.661499 2199.370605 230.099686 264856.875 233.94252 2901.970947 260.073883 43138.851562 275.12088 22577.962891 277.934082 7497.635254 278.208405 2765.800293 301.100342 14912.84668 301.13501 5043.63916 301.587219 2499.359863 302.084442 20000.828125 302.117828 4166.072754 311.088074 2267.093994 319.079987 37062.066406 319.11084 985251.375 319.143372 38727.640625 319.188568 6368.65625 319.252899 4236.005859 319.318115 6664.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016344035 PEPMASS=298.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO9/c12-3-6(14)9(18)8(17)5(13)2-11-4(10(19)20)1-7(15)16/h4-6,8-9,11-14,17-18H,1-3H2,(H,15,16)(H,19,20)/t4?,5-,6+,8+,9+/m0/s1 INCHIAUX=KTHRGKVVBHBAMS-GUSONKAWSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344035 SCANS=1008 50.1731 1781.929932 56.049919 1849.643799 56.179008 2108.693359 58.065788 2347.492188 60.04517 2580.769531 68.385391 2077.005371 69.034264 20810.617188 71.049622 2158.772461 73.028999 3062.141602 74.024246 3385.321533 74.527397 2987.223389 81.034012 9603.729492 81.070442 3443.858398 83.049553 10809.489258 83.480553 2098.371826 84.044746 2058.854736 85.028839 10805.291016 86.024193 6588.370605 88.034714 3120.597656 88.039848 46189.359375 92.553017 8645.197266 96.04493 2494.5979 99.044434 6724.48877 100.039757 32493.767578 102.055191 20141.613281 103.039078 8683.84668 110.060387 5896.873047 111.044388 23466.515625 114.055344 12711.59375 116.03437 24595.251953 117.054459 2251.428467 118.049652 6308.521484 120.044479 7238.219727 127.062752 3078.304932 128.034256 66640.679688 129.054886 29660.546875 130.04985 8602.209961 134.044724 67419.992188 138.054855 8656.147461 142.049667 19611.806641 145.073517 11224.135742 146.044662 126821.710938 146.054306 2718.873047 154.049561 3071.361084 156.065308 7406.960938 160.060013 21588.582031 163.500809 2357.710938 164.091797 10899.262695 166.049423 8022.195801 172.060059 3905.594971 172.096603 4314.1875 174.075928 15574.073242 176.055344 12827.063477 180.065918 4846.477539 184.060226 8087.025879 190.107437 21625.162109 192.08638 21834.177734 198.075363 10458.852539 202.070801 8880.630859 208.060272 4490.272461 208.117737 32190.371094 216.08638 80041.203125 218.065979 3285.88501 220.081192 87362.828125 226.070953 3709.69043 234.096909 114142.09375 238.091843 73749.867188 238.112 1737.654663 244.080688 3934.843994 252.080368 3325.842529 252.107498 131123.078125 252.134766 3104.85791 252.170807 3004.355713 262.09137 5668.604492 270.023224 3512.884277 280.071259 3758.044189 280.102356 82421.4375 298.044769 5678.345703 298.058075 4327.535645 298.112793 990565.0 298.202271 3481.626709 298.274689 9389.513672 298.311981 3970.034668 298.345551 27313.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016344036 PEPMASS=320.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO9/c12-3-6(14)9(18)8(17)5(13)2-11-4(10(19)20)1-7(15)16/h4-6,8-9,11-14,17-18H,1-3H2,(H,15,16)(H,19,20)/t4?,5-,6+,8+,9+/m0/s1 INCHIAUX=KTHRGKVVBHBAMS-GUSONKAWSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344036 SCANS=1009 51.24007 1575.809692 51.378891 1774.171143 68.925743 2208.434326 71.753723 2260.864746 80.022758 2569.950195 83.060547 2397.529541 84.604141 2233.8396 105.040642 2130.797119 107.366966 2437.041748 117.859543 2139.562256 121.064873 3075.543945 124.087013 9720.488281 138.990646 3095.830566 138.999771 16372.996094 145.899078 2505.359863 148.111725 4411.436035 173.041824 5479.029297 179.612854 2416.824219 183.531525 2416.791016 204.068985 3051.810791 204.084045 158973.4375 216.064972 2498.749756 216.084167 10272.231445 230.09935 38465.34375 260.073853 6274.098145 261.79422 2502.65332 274.139313 40296.015625 276.104889 7293.728027 302.084229 21500.908203 320.017578 5502.310059 320.094788 881288.4375 320.143158 50579.332031 320.174957 5499.632324 320.258087 5742.305664 320.294128 11929.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016344037 PEPMASS=312.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5-7,9-10,12-15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=LOSIPCYWORXTAW-XIVIHSRLSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344037 SCANS=1010 64.894997 1928.005859 67.03981 1953.955933 67.262283 1885.948608 69.034203 6617.855469 72.678421 2687.010254 78.031197 3037.022705 80.272141 2488.701416 81.033997 9860.708984 81.070374 3691.670654 83.049698 6321.742188 84.044968 23495.410156 85.028847 8173.862305 91.282784 2243.532715 92.549103 4204.347656 92.554367 4154.322754 96.044739 4973.692383 98.060341 15614.220703 98.892036 2219.775879 102.055641 10699.149414 103.03936 4894.00293 110.06057 3261.487061 111.044327 32261.792969 114.05513 33728.832031 116.070824 14809.813477 117.054131 2448.806396 126.054817 9376.74707 128.070435 7456.609863 129.054626 23554.123047 130.049896 41460.824219 142.049911 45210.605469 146.081039 4283.256836 148.060226 23604.189453 148.075409 6455.880859 156.065094 9879.918945 156.076523 3297.299805 160.060349 36034.355469 164.091888 13153.155273 166.086777 5038.701172 172.059875 5686.788574 174.075516 6005.726074 176.070358 11341.367188 178.008942 6426.82666 179.01181 5447.175293 182.102432 4884.703613 190.070816 2942.10791 194.080994 16259.99707 202.069397 3003.798828 210.075943 4415.791504 212.09079 7077.600098 219.275986 2490.051025 222.075897 15568.916016 230.101791 32517.894531 234.461151 2612.22876 240.085632 3922.859863 248.112564 63760.023438 249.152283 2680.918945 258.096222 11378.415039 266.081024 3567.187988 266.123169 191816.890625 276.107758 37019.492188 283.719025 2384.407959 294.088501 4129.278809 294.118317 39081.710938 312.128357 624582.125 312.158173 39405.734375 312.188812 8627.915039 312.258118 3411.841553 312.327972 4887.091309 312.361694 14272.462891 END IONS BEGIN IONS TITLE=CCMSLIB00016344038 PEPMASS=334.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO9/c13-4-7(15)10(19)9(18)6(14)3-12-5(11(20)21)1-2-8(16)17/h5-7,9-10,12-15,18-19H,1-4H2,(H,16,17)(H,20,21)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=LOSIPCYWORXTAW-XIVIHSRLSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344038 SCANS=1011 60.41169 1976.103271 65.297073 1925.055664 77.386223 1896.493286 92.552597 6387.728027 97.198532 2306.079346 116.541939 2410.907959 121.064598 3001.161133 124.087044 8808.595703 179.060837 2572.196289 199.990707 51179.011719 200.040848 3137.189453 200.994034 48259.460938 201.04393 4692.312988 204.084335 7132.135254 256.128906 6765.624512 274.139496 38402.265625 288.104645 3231.847168 293.773956 2147.549072 298.091766 3123.047119 304.512421 2441.491699 316.099884 127006.335938 316.153717 3534.696045 334.029205 3609.791992 334.110352 119928.078125 334.160248 74940.90625 334.201202 3912.797363 334.30954 8693.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016344039 PEPMASS=311.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=VPRLICVDSGMIKO-XIVIHSRLSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344039 SCANS=1012 55.71032 10275.310547 57.034489 9894.198242 62.98251 12121.839844 69.034348 72191.445312 70.906967 11403.700195 77.785332 14336.65332 80.902977 10080.81543 81.034233 163737.375 81.316032 11853.108398 83.049873 76178.835938 84.045013 293791.625 84.081177 28674.929688 85.029167 66438.4375 86.060593 46794.132812 86.802101 10819.475586 87.044456 24572.755859 89.906914 10828.78418 92.550873 16263.148438 93.033768 26328.005859 96.026337 11973.152344 96.044518 29494.417969 98.060493 182259.234375 99.044693 24147.794922 100.007767 12124.696289 102.055252 49592.492188 103.039368 22116.648438 109.028877 19314.367188 110.06031 30577.292969 111.04438 945689.1875 114.055321 277139.875 116.070503 17376.960938 124.075729 17690.738281 126.054909 125744.9375 127.039291 15743.69043 128.070633 29005.751953 129.054703 417944.375 130.049957 2110372.25 130.086121 34780.605469 135.700745 10941.37793 138.055054 23873.066406 140.070526 27037.478516 142.049881 969234.125 146.081558 25923.232422 147.066391 13685.051758 147.075912 64330.695312 148.075272 60292.96875 152.070053 24829.273438 156.065231 68399.84375 159.07666 42138.660156 159.237488 11417.195312 160.982147 43680.941406 164.07048 18964.611328 164.091736 148154.125 166.086273 71380.023438 168.065033 57878.355469 170.081238 43108.800781 172.060364 185904.765625 176.070496 321085.5625 177.992889 18138.259766 178.008621 487086.03125 182.077377 22329.408203 182.083252 37523.460938 182.102219 1335270.5 184.060471 89685.75 186.075745 60722.058594 194.081284 274462.9375 196.006714 43054.675781 198.076508 16032.8125 202.071365 77848.734375 210.075851 283811.5625 212.09137 67846.078125 214.016556 32446.460938 220.118195 15365.098633 222.075882 654363.0625 228.085541 54067.316406 230.102188 486461.9375 230.125534 16520.351562 231.954315 12217.644531 240.086975 160962.859375 248.11235 229384.765625 248.138 15621.826172 248.149612 25070.708984 258.068298 16497.910156 258.096985 505678.90625 265.027039 14361.801758 265.139191 171417.4375 266.123016 205600.640625 276.107605 1637491.125 293.134827 99333.375 294.118256 747921.375 294.15274 37548.167969 311.031952 28504.054688 311.044861 21893.335938 311.144653 5212932.5 311.177948 230427.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344040 PEPMASS=240.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h4-5,7-12,15-16H,1-3H2,(H,13,14)/t4-,5+,7+,8+/m0/s1 INCHIAUX=CJHRHAKMGUBVDZ-LRSZDJBLSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344040 SCANS=1013 52.757969 10667.045898 56.050282 20787.765625 57.034359 25612.001953 60.045292 97868.039062 61.029251 39699.730469 69.034302 203923.96875 72.045143 47294.535156 73.029312 16610.333984 74.060593 25467.568359 76.039993 240532.953125 76.940933 12442.592773 80.049896 18047.683594 80.501472 11741.466797 81.034042 58443.847656 83.04985 86252.4375 85.029083 99267.445312 87.044693 26150.300781 88.039886 890486.4375 88.044533 16049.487305 88.306793 13199.234375 90.773399 12716.001953 92.550789 51325.117188 94.065582 29124.169922 97.180977 14828.617188 98.060173 34242.703125 99.044502 39473.933594 102.055328 239277.234375 103.039352 144569.734375 110.060204 24535.917969 111.044411 208532.25 114.055138 69360.96875 116.070847 21801.171875 117.054863 20564.255859 118.05011 177089.75 122.060127 100448.015625 126.055092 80601.0 129.046036 24109.916016 129.054764 275887.28125 130.049698 14939.079102 140.070312 67967.257812 142.050156 26765.585938 144.065948 18277.720703 147.065338 43694.433594 148.059937 19409.5 156.065659 42726.835938 158.081284 177927.1875 160.060379 86510.757812 163.19783 15864.136719 168.065323 171033.1875 176.09169 1765046.875 176.107605 36087.164062 178.008652 62279.128906 186.076355 81689.789062 194.102341 1309954.0 204.086166 71500.398438 222.074341 31174.691406 222.097076 1228997.5 222.119507 36590.714844 240.056641 52088.28125 240.107605 9532522.0 240.173553 46043.996094 240.269226 16870.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016344041 PEPMASS=262.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO7/c10-3-5(12)8(16)7(15)4(11)1-9-2-6(13)14/h4-5,7-12,15-16H,1-3H2,(H,13,14)/t4-,5+,7+,8+/m0/s1 INCHIAUX=CJHRHAKMGUBVDZ-LRSZDJBLSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344041 SCANS=1014 52.45892 1845.143555 52.841511 1810.544067 62.57917 2445.250977 65.521317 5398.963379 67.618187 1798.813965 67.654053 1815.049194 81.03405 14169.888672 92.550789 3729.388672 105.069832 4182.102539 118.065376 7653.828125 132.08075 2466.091309 133.031906 6836.028809 133.082794 2674.157715 187.057312 5005.362793 189.138687 9523.298828 199.990494 43570.816406 200.040756 3282.434082 204.084381 9949.923828 216.17691 11912.621094 243.12822 3568.062744 244.079346 18963.880859 244.171844 2924.697021 245.146164 28361.890625 248.983139 18145.394531 262.031769 17578.873047 262.043488 15147.643555 262.0896 2501829.75 262.134064 10053.174805 262.147797 17396.615234 262.181152 27921.962891 262.251404 30375.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016344042 PEPMASS=320.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H21N3O7/c16-4-9(18)11(20)10(19)8(17)3-14-7(12(21)22)1-6-2-13-5-15-6/h2,5,7-11,14,16-20H,1,3-4H2,(H,13,15)(H,21,22)/t7?,8-,9+,10+,11+/m0/s1 INCHIAUX=NUMKBLHSBQEDNO-DSNCZLQVSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344042 SCANS=1015 55.019058 3564.760986 60.980671 3009.734619 68.050369 4791.189941 68.533699 7000.118652 69.034286 31165.205078 80.034447 11952.371094 81.034157 6096.643066 81.045273 6039.413574 82.049873 4580.819824 82.054008 6457.226074 83.049797 13083.461914 83.060982 231561.15625 85.028816 7927.570312 87.044487 4990.714844 87.564621 4235.216309 88.039673 10262.925781 89.920578 3597.015625 92.550484 5776.482422 93.045517 4253.823242 95.055939 3049.476318 95.060837 173030.90625 98.060364 4082.961426 99.044609 6497.077148 103.039169 12491.942383 107.060417 6220.277832 109.063713 8197.225586 110.060654 19781.279297 110.071548 169117.0625 110.07933 4309.585449 111.044487 25146.748047 111.055527 164846.59375 112.087189 76266.46875 113.07193 5586.740234 116.070717 7056.783203 117.054581 6687.99707 122.07135 52671.535156 122.08889 4184.357422 124.087021 666874.6875 126.054688 4585.925293 128.070374 10294.724609 129.054565 16965.582031 136.086868 5236.384766 138.102432 32072.640625 139.050308 7738.428711 146.081024 20014.21875 149.906387 3528.20166 150.102905 3958.175049 152.082001 14027.142578 154.097198 30159.308594 156.076706 161591.234375 160.087234 8846.671875 162.101944 31091.611328 164.091629 88996.164062 168.076904 21329.439453 174.076126 6292.599609 174.102005 19291.830078 176.091812 58835.140625 176.118134 16617.048828 178.097168 36348.46875 182.103882 25456.880859 189.123581 4690.987793 190.097748 29646.482422 191.595078 4391.319824 192.086578 15258.826172 192.113556 5087.433105 194.102249 72963.773438 202.097412 26762.824219 204.113037 11870.615234 204.97818 4266.204102 220.107834 11498.600586 232.118118 7928.646484 238.092072 14627.546875 238.118103 15787.202148 256.128723 324504.9375 257.11261 10651.705078 258.144318 73382.734375 274.077393 23726.511719 274.139374 3235110.5 274.188202 14257.009766 274.201385 20308.964844 276.154968 307416.375 282.54892 4109.421875 284.124207 13658.920898 302.134705 89739.226562 320.000977 8663.957031 320.044739 12320.040039 320.06662 36441.777344 320.082245 27810.042969 320.144806 5143378.5 320.207275 34883.835938 320.222382 35984.703125 320.248047 13166.521484 320.293121 13457.823242 END IONS BEGIN IONS TITLE=CCMSLIB00016344043 PEPMASS=282.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19NO6S/c12-4-7(14)9(16)8(15)6(13)3-11-5-1-2-18-10(5)17/h5-9,11-16H,1-4H2/t5-,6-,7+,8+,9+/m0/s1 INCHIAUX=VXYAHOINUWLPQE-OFPUPOEVSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344043 SCANS=1016 50.530849 4043.452881 56.050339 19514.089844 57.03215 4256.221191 57.034679 8074.124512 61.029369 14092.488281 62.982712 5307.538574 63.525398 4981.032227 69.030853 6077.675781 69.034302 84297.0 70.065819 12332.179688 70.523811 11606.833008 71.04953 5235.515625 73.011467 9584.563477 73.028938 5652.714844 80.269569 5751.944824 81.034073 42538.652344 82.065552 6839.224121 83.049767 45909.527344 85.028816 40221.960938 87.044418 17742.152344 90.037773 127218.015625 92.552521 19398.357422 98.060303 6035.953125 99.044533 15721.963867 99.065781 5886.927734 100.075607 4980.340332 101.006149 7440.64502 101.569748 4875.707031 102.037613 641676.875 102.043007 9910.921875 103.039299 44755.679688 104.053223 94434.320312 110.06015 14292.259766 111.044502 75735.226562 113.903107 5069.216797 114.037521 21936.507812 116.053047 159247.09375 117.054764 12645.416016 118.023857 8931.570312 118.032372 197120.765625 124.075523 5829.143555 127.062843 5248.261719 128.070328 10329.93457 129.054718 88553.304688 130.032135 256274.09375 130.039291 5546.049805 132.047623 68189.296875 134.92421 5689.565918 136.075729 6258.765137 140.05249 16238.323242 144.047989 31634.267578 145.073029 20036.058594 146.081177 15625.664062 147.06488 6887.269043 148.075287 7965.952148 154.068008 6561.77832 156.047699 12283.467773 158.063141 8250.24707 160.042328 26077.787109 162.049423 10449.136719 164.091644 60779.0 165.075912 5745.396973 166.085861 7737.394043 168.047455 23209.1875 170.063339 14377.205078 174.05864 32145.880859 182.063278 41708.785156 182.102341 16494.103516 184.096771 17327.550781 190.052582 6780.258301 198.057678 13141.095703 200.0737 45589.402344 201.060272 5936.294922 202.054642 8251.850586 202.087708 7934.380371 202.107208 374616.8125 202.126663 12678.084961 210.057861 37687.246094 216.067825 12379.969727 218.084274 63229.414062 219.071457 949854.0625 220.073502 17961.462891 220.117844 383569.25 228.068649 22340.820312 236.094879 1054634.625 246.078796 44782.480469 254.105362 2126179.75 254.16008 16019.021484 264.089722 448767.15625 264.118805 12178.283203 277.501373 6175.708008 282.035583 36138.914062 282.048767 30292.496094 282.100342 5199012.0 282.150543 26373.857422 282.164825 34281.894531 282.184265 10875.932617 END IONS BEGIN IONS TITLE=CCMSLIB00016344044 PEPMASS=282.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19NO6S/c12-4-7(14)9(16)8(15)6(13)3-11-5-1-2-18-10(5)17/h5-9,11-16H,1-4H2/t5-,6-,7+,8+,9+/m0/s1 INCHIAUX=VXYAHOINUWLPQE-OFPUPOEVSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344044 SCANS=1017 51.56609 2072.713135 56.05035 1937.593994 59.681751 1684.889404 61.029491 1809.390503 65.336906 1791.658691 69.03418 8502.282227 70.065857 2188.608398 72.081482 2751.578125 75.903976 2319.086182 81.034233 12925.584961 82.065788 2023.575562 83.049713 5432.515625 85.029053 2539.296631 90.037712 11431.391602 92.550926 3474.731689 99.044518 2745.293457 102.037659 60609.457031 103.039337 3283.963379 104.05323 11081.597656 105.070251 6583.412109 111.044151 8132.113281 116.053421 11244.889648 117.070084 2290.894287 118.032379 20890.767578 129.054688 8379.336914 130.032196 21197.390625 132.048065 8157.353027 133.031189 3260.897461 136.074173 2094.841553 140.052734 2420.760742 144.047546 2402.762695 164.091766 6695.713867 168.047287 4130.220215 178.008377 26595.988281 182.10202 2867.914307 199.990204 4376.379395 200.072815 3435.575684 202.107254 31389.972656 210.057785 2633.086182 212.878052 2717.151855 216.069183 3739.671387 218.084457 7609.507812 218.139191 11344.755859 220.117645 38761.753906 236.070541 3938.248047 236.094833 90991.078125 236.148575 50918.871094 236.212051 9846.1875 254.105392 234137.96875 264.08963 44446.175781 282.100464 562874.5625 282.149597 86628.890625 282.219666 8090.660156 282.287842 2282.369385 282.31427 10232.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016344045 PEPMASS=304.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19NO6S/c12-4-7(14)9(16)8(15)6(13)3-11-5-1-2-18-10(5)17/h5-9,11-16H,1-4H2/t5-,6-,7+,8+,9+/m0/s1 INCHIAUX=VXYAHOINUWLPQE-OFPUPOEVSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344045 SCANS=1018 59.697418 15771.148438 74.34095 17210.705078 76.018753 58548.46875 90.976883 25718.253906 92.551041 92169.84375 100.867317 19454.521484 104.992737 38506.886719 143.03154 26641.447266 146.270813 19661.513672 172.979462 18913.119141 173.042023 30733.207031 187.057877 22444.640625 230.099548 105703.546875 241.66394 22265.279297 242.099762 99794.40625 258.094086 25308.203125 276.087036 202238.9375 289.51947 26891.919922 303.947052 34768.585938 303.988983 57279.273438 304.009613 192796.0625 304.024719 149160.6875 304.082092 26772822.0 304.140015 163743.953125 304.154205 205011.390625 304.175049 64334.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016344046 PEPMASS=314.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO7S/c1-20-3-2-6(11(18)19)12-4-7(14)9(16)10(17)8(15)5-13/h6-10,12-17H,2-5H2,1H3,(H,18,19)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=HMYXDJQTCLLFFK-SRQGCSHVSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344046 SCANS=1019 53.817749 1650.857788 58.008518 1788.407959 61.029369 2035.038452 62.039959 1823.431396 69.034187 7479.578125 90.037773 6602.634766 92.548553 2574.522461 92.553802 4962.615234 102.037628 16659.734375 102.055428 4386.990723 103.039062 2624.998047 104.053078 6124.843262 107.952438 1932.141846 111.044067 6764.447266 114.037308 3384.469971 114.055054 4360.995605 116.053047 3687.115967 118.031998 2515.355469 129.054489 4166.831055 132.047775 5100.835449 133.031525 5495.123535 144.047882 5366.224609 148.042664 2690.105957 150.058319 11981.620117 152.389175 2362.330566 158.063522 2484.431885 162.058289 18469.037109 164.091293 7723.808105 174.058044 2540.55957 202.107605 22624.380859 220.117783 40153.441406 222.785004 2100.063721 236.094971 37759.988281 254.105331 109368.851562 268.121185 11133.314453 268.300842 5114.058105 296.116455 20247.904297 297.278351 4288.443848 314.126404 366834.1875 314.250641 7914.50293 314.304047 7481.891602 314.338379 3988.432373 END IONS BEGIN IONS TITLE=CCMSLIB00016344047 PEPMASS=336.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO7S/c1-20-3-2-6(11(18)19)12-4-7(14)9(16)10(17)8(15)5-13/h6-10,12-17H,2-5H2,1H3,(H,18,19)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=HMYXDJQTCLLFFK-SRQGCSHVSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344047 SCANS=1020 76.162216 2401.702393 81.034126 12308.162109 81.070427 3241.562988 82.037491 4640.595215 84.025948 7090.336426 90.977242 36371.4375 92.550171 2519.363281 93.743156 2075.012207 94.593086 1994.561401 112.547974 2388.231934 126.204903 2634.98999 143.032028 3106.015625 151.096313 3387.107422 153.34668 2308.446045 158.963989 37994.855469 162.050034 6744.450195 162.062408 3542.190674 187.058044 5898.166992 197.670532 2389.10083 216.046814 2930.338623 219.071533 2959.371094 226.951462 21501.310547 242.099838 2668.634277 255.129227 4045.449707 304.082153 45118.484375 329.703796 3016.02002 336.001465 3964.869385 336.024963 10719.424805 336.108246 1580518.125 336.174561 9615.802734 336.192474 9303.461914 336.216705 5847.59082 336.334534 2700.478027 END IONS BEGIN IONS TITLE=CCMSLIB00016344048 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_glucose (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-3-1-2-6(11(19)20)13-4-7(15)9(17)10(18)8(16)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8+,9+,10+/m0/s1 INCHIAUX=CPMCOXWLGGWRSV-DEMCRKGTSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344048 SCANS=1021 61.97451 2237.825439 66.715607 1938.330688 69.034073 7412.258301 70.062218 3727.369873 70.065933 90386.765625 74.290863 2554.744141 81.034103 3575.594971 88.422653 2346.980225 92.551773 4509.297363 93.745361 2644.428711 99.044128 2670.068848 100.075996 3204.483154 103.039223 5686.137207 110.060349 5778.401367 111.044189 5911.947266 114.249763 2142.258545 115.086761 4064.0354 116.070877 188976.09375 116.077606 2433.463379 117.054703 3967.867188 127.086456 7274.345215 128.070755 15369.608398 129.054565 12957.164062 138.907486 2236.312744 142.086212 6335.166016 146.080826 4907.393555 147.064545 3951.214844 148.224655 2208.043701 164.09166 44079.628906 165.000549 2091.342529 165.076523 2695.641113 182.102249 299146.78125 216.122925 30731.576172 228.762344 2215.027344 234.133423 77918.421875 234.157059 3076.624512 243.134201 2867.303955 244.116058 2294.394043 251.167923 4600.57373 255.95224 2468.296875 261.144104 40923.933594 262.128967 10364.889648 279.123077 3272.335449 279.154785 136028.4375 279.186218 3785.585693 280.107391 4334.284668 280.138824 118568.335938 297.165405 656258.25 297.235992 7947.218262 297.275696 2917.344238 297.332977 2983.334229 END IONS BEGIN IONS TITLE=CCMSLIB00016344049 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_glucose (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-6(11(19)20)2-1-3-13-4-7(15)9(17)10(18)8(16)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8+,9+,10+/m0/s1 INCHIAUX=TTWIXJDNXKKFDT-DEMCRKGTSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344049 SCANS=1022 61.97451 2237.825439 66.715607 1938.330688 69.034073 7412.258301 70.062218 3727.369873 70.065933 90386.765625 74.290863 2554.744141 81.034103 3575.594971 88.422653 2346.980225 92.551773 4509.297363 93.745361 2644.428711 99.044128 2670.068848 100.075996 3204.483154 103.039223 5686.137207 110.060349 5778.401367 111.044189 5911.947266 114.249763 2142.258545 115.086761 4064.0354 116.070877 188976.09375 116.077606 2433.463379 117.054703 3967.867188 127.086456 7274.345215 128.070755 15369.608398 129.054565 12957.164062 138.907486 2236.312744 142.086212 6335.166016 146.080826 4907.393555 147.064545 3951.214844 148.224655 2208.043701 164.09166 44079.628906 165.000549 2091.342529 165.076523 2695.641113 182.102249 299146.78125 216.122925 30731.576172 228.762344 2215.027344 234.133423 77918.421875 234.157059 3076.624512 243.134201 2867.303955 244.116058 2294.394043 251.167923 4600.57373 255.95224 2468.296875 261.144104 40923.933594 262.128967 10364.889648 279.123077 3272.335449 279.154785 136028.4375 279.186218 3785.585693 280.107391 4334.284668 280.138824 118568.335938 297.165405 656258.25 297.235992 7947.218262 297.275696 2917.344238 297.332977 2983.334229 END IONS BEGIN IONS TITLE=CCMSLIB00016344050 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_glucose (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H21NO7/c13-5-8(15)10(17)9(16)7(14)4-12-3-1-2-6(12)11(18)19/h6-10,13-17H,1-5H2,(H,18,19)/t6?,7-,8+,9+,10+/m0/s1 INCHIAUX=WJFNQBLWOGZUGA-DEMCRKGTSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344050 SCANS=1023 61.97451 2237.825439 66.715607 1938.330688 69.034073 7412.258301 70.062218 3727.369873 70.065933 90386.765625 74.290863 2554.744141 81.034103 3575.594971 88.422653 2346.980225 92.551773 4509.297363 93.745361 2644.428711 99.044128 2670.068848 100.075996 3204.483154 103.039223 5686.137207 110.060349 5778.401367 111.044189 5911.947266 114.249763 2142.258545 115.086761 4064.0354 116.070877 188976.09375 116.077606 2433.463379 117.054703 3967.867188 127.086456 7274.345215 128.070755 15369.608398 129.054565 12957.164062 138.907486 2236.312744 142.086212 6335.166016 146.080826 4907.393555 147.064545 3951.214844 148.224655 2208.043701 164.09166 44079.628906 165.000549 2091.342529 165.076523 2695.641113 182.102249 299146.78125 216.122925 30731.576172 228.762344 2215.027344 234.133423 77918.421875 234.157059 3076.624512 243.134201 2867.303955 244.116058 2294.394043 251.167923 4600.57373 255.95224 2468.296875 261.144104 40923.933594 262.128967 10364.889648 279.123077 3272.335449 279.154785 136028.4375 279.186218 3785.585693 280.107391 4334.284668 280.138824 118568.335938 297.165405 656258.25 297.235992 7947.218262 297.275696 2917.344238 297.332977 2983.334229 END IONS BEGIN IONS TITLE=CCMSLIB00016344051 PEPMASS=270.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO8/c11-2-4(9(17)18)10-1-5(13)7(15)8(16)6(14)3-12/h4-8,10-16H,1-3H2,(H,17,18)/t4?,5-,6+,7+,8+/m0/s1 INCHIAUX=WVQBAOSIBJXODH-XUQKIGAKSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344051 SCANS=1024 51.17926 1581.224854 52.46093 1687.99707 53.403591 1506.094482 60.045101 9704.15332 60.196548 1795.105957 67.370827 2280.161621 69.034363 10856.375977 72.045082 8355.941406 74.060959 11355.600586 80.050102 2323.151611 81.034042 6262.732422 81.070351 3307.766113 83.049744 7705.499023 85.029114 5007.049805 86.0606 4750.168945 87.04451 3489.048828 88.039871 12275.197266 90.055489 8621.426758 90.953537 2237.35376 92.549843 7595.662598 97.102531 2414.331787 100.039597 2524.010254 101.963959 2260.032227 102.055161 4707.832031 103.039108 10262.148438 105.070213 8761.916992 106.050194 38233.75 110.059921 3274.922119 111.044518 13644.094727 115.704079 2103.923828 115.88028 1907.150391 118.050049 65361.558594 121.06472 6157.843262 124.076363 2317.633057 129.055008 13932.768555 130.04982 5211.274902 132.065231 9088.172852 134.018387 2866.085693 143.974197 2924.359863 144.065399 4310.902344 145.072891 4355.646484 146.063065 2576.43457 146.081421 2203.668457 147.064667 2599.361572 148.06015 4193.378418 152.070526 3265.639893 156.065323 4690.612305 161.984985 5479.961914 170.08078 6527.491699 188.091446 21278.859375 190.072067 3000.495605 192.371933 2672.865967 199.991287 2264.531982 201.994461 2114.770264 206.102173 134561.046875 216.086487 6327.085938 224.080338 3261.956543 224.112701 169250.84375 224.144775 6130.560059 224.236603 14865.663086 234.097443 12323.644531 235.388474 2286.602783 251.208755 3548.469727 252.107635 59338.589844 270.118103 817242.9375 270.142731 24111.25 270.184174 16437.458984 270.240845 41657.144531 270.266418 10229.261719 270.314941 66313.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344052 PEPMASS=292.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO8/c11-2-4(9(17)18)10-1-5(13)7(15)8(16)6(14)3-12/h4-8,10-16H,1-3H2,(H,17,18)/t4?,5-,6+,7+,8+/m0/s1 INCHIAUX=WVQBAOSIBJXODH-XUQKIGAKSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344052 SCANS=1025 53.479099 1693.48291 73.023933 2174.916504 80.641937 2097.032471 81.034027 3667.592529 81.070374 8846.416016 92.551086 8670.987305 95.085907 3332.152588 101.747726 1911.95752 102.038254 2504.452148 104.033173 2939.876709 109.03344 1937.066284 110.071587 10130.8125 114.037239 3475.129883 116.070747 2006.216064 118.086487 85820.0625 121.065063 2330.513672 129.709503 2311.891602 141.126984 4333.905762 156.076706 9271.120117 175.118958 73670.25 204.084381 7980.429199 214.162506 2064.755859 246.221558 6538.262695 262.089539 44624.996094 270.006165 2164.526611 274.089783 11702.545898 274.183136 3588.697266 292.099884 369112.84375 292.138489 6059.873047 292.151093 4547.63916 292.193604 5044.839844 292.226562 8754.733398 292.260468 3343.711914 END IONS BEGIN IONS TITLE=CCMSLIB00016344053 PEPMASS=284.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO8/c1-4(13)7(10(18)19)11-2-5(14)8(16)9(17)6(15)3-12/h4-9,11-17H,2-3H2,1H3,(H,18,19)/t4?,5-,6+,7?,8+,9+/m0/s1 INCHIAUX=JATDOXILJAPZCC-ZULMKNRWSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344053 SCANS=1026 56.05024 3790.295166 56.213131 1818.734741 56.546741 2215.041992 57.034859 1918.421875 63.744431 2025.342163 69.034119 9944.984375 74.060966 13074.671875 81.034019 4371.978516 81.070969 2296.082275 83.049683 6276.976562 85.029068 8937.486328 86.060654 36821.628906 87.044403 3228.353271 88.039726 5654.100586 88.476723 2377.426514 90.977203 2253.433594 92.549789 2953.10376 98.060249 2752.67627 99.044472 2842.979736 100.076019 8004.022461 102.055267 17713.541016 103.039093 7181.901367 104.071121 3379.418945 105.070229 22191.697266 110.719933 2156.725098 111.044601 11283.621094 114.055313 3190.949707 116.070877 9077.69043 120.065727 35066.511719 121.064819 2642.078857 124.075722 3360.272949 128.070694 28499.269531 129.054855 15564.708984 132.065536 45771.847656 144.065735 3925.108643 146.081253 7907.268066 158.081512 2542.234863 166.086502 5214.886719 172.09642 2505.178711 176.292633 2330.560059 184.096466 7199.410645 186.041565 2637.661621 198.23288 2295.428955 202.107666 22059.6875 204.08783 2432.799072 214.916992 2313.862305 220.117783 151982.046875 230.10144 3611.440674 238.102844 3462.490967 238.128235 204586.125 238.152985 5053.708008 238.25386 8106.321777 248.112427 16098.004883 266.123383 69743.742188 267.526337 2543.937744 284.071716 4367.269531 284.133789 855670.5 284.158783 29752.669922 284.188171 3097.221191 284.197174 3980.4375 284.221344 3045.798828 284.25766 18187.529297 284.296509 10781.120117 284.330109 41412.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016344054 PEPMASS=306.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO8/c1-4(13)7(10(18)19)11-2-5(14)8(16)9(17)6(15)3-12/h4-9,11-17H,2-3H2,1H3,(H,18,19)/t4?,5-,6+,7?,8+,9+/m0/s1 INCHIAUX=JATDOXILJAPZCC-ZULMKNRWSA-N PUBMED=glucose_Amine_batch1_P1_D9.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344054 SCANS=1027 50.432201 1782.27771 51.234482 1606.324585 60.838619 1827.182495 66.205017 1750.300537 74.406357 2066.987793 92.548988 3264.414307 92.553917 2982.453857 121.258957 2120.902344 172.799896 2153.40332 173.042007 6455.171387 199.990891 2688.059326 204.084335 5620.142578 207.505859 2170.503906 208.013641 3621.691895 209.014923 3698.372803 210.278015 2282.075439 220.475311 2079.605713 244.080933 4718.725098 244.115372 5248.039551 262.089478 157516.390625 288.106476 10702.266602 306.03891 4410.567871 306.086212 10456.749023 306.115417 324596.5625 306.241669 6845.451172 306.279633 9052.547852 END IONS BEGIN IONS TITLE=CCMSLIB00016344055 PEPMASS=302.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C14H23NO6/c1-21-13-6-9(2-3-10(13)17)4-5-15-7-11(18)14(20)12(19)8-16/h2-3,6,11-12,14-20H,4-5,7-8H2,1H3/t11-,12+,14-/m0/s1 INCHIAUX=PNXZMLKBGSVCKB-SCRDCRAPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344055 SCANS=1028 86.788406 1866.064819 91.054337 6713.453613 92.552002 9411.041016 95.049316 3649.806396 105.55191 2001.235107 117.673859 2214.838135 118.085953 3264.760254 119.049423 12807.838867 134.08139 2864.50708 137.058945 3283.807861 146.081039 2408.144043 151.075195 199802.59375 151.085983 2015.629639 152.091522 20832.576172 164.090836 3208.361816 180.100372 3276.560791 259.838562 2578.848633 284.149078 7819.763672 285.202301 2195.257812 302.158325 177164.921875 302.303436 2585.374268 END IONS BEGIN IONS TITLE=CCMSLIB00016344056 PEPMASS=302.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C14H23NO6/c1-21-13-6-9(2-3-10(13)17)4-5-15-7-11(18)14(20)12(19)8-16/h2-3,6,11-12,14-20H,4-5,7-8H2,1H3/t11-,12+,14-/m0/s1 INCHIAUX=PNXZMLKBGSVCKB-SCRDCRAPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344056 SCANS=1029 52.605331 2596.383789 57.034168 2894.177734 62.556099 2497.075928 65.039467 4395.402832 69.034126 5731.373535 75.538193 9046.6875 76.589378 3243.472168 91.054672 76287.34375 92.552742 8311.584961 95.049568 45101.726562 98.060799 3319.138184 99.044403 8377.021484 103.398827 3174.489258 105.070221 3281.44165 119.04921 160546.671875 123.080437 16905.261719 134.080978 51409.609375 136.051575 23524.888672 137.059433 20322.113281 146.081085 13954.214844 151.028152 4452.140137 151.049667 24731.796875 151.055588 18305.6875 151.075165 3427033.25 151.095505 19015.070312 151.100433 25306.78125 151.107529 7827.536133 152.091507 386677.46875 163.075363 7262.136719 164.09166 56768.15625 168.101959 6793.325684 176.065613 20343.046875 177.050171 3313.87793 180.101746 59707.167969 263.716675 3348.841553 266.139954 6615.180176 284.148773 80198.445312 302.067566 7682.37793 302.087799 27244.923828 302.102264 26107.666016 302.15918 3845016.25 302.216766 19408.353516 302.230682 28189.042969 302.251373 9736.240234 302.311005 4144.484863 END IONS BEGIN IONS TITLE=CCMSLIB00016344057 PEPMASS=324.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C14H23NO6/c1-21-13-6-9(2-3-10(13)17)4-5-15-7-11(18)14(20)12(19)8-16/h2-3,6,11-12,14-20H,4-5,7-8H2,1H3/t11-,12+,14-/m0/s1 INCHIAUX=PNXZMLKBGSVCKB-SCRDCRAPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344057 SCANS=1030 53.720459 1989.054199 62.585949 2354.701172 80.81118 2174.367676 81.034393 4239.282227 85.018982 5826.126465 90.976952 8769.75 92.553917 3504.465088 100.432587 2199.981689 106.065376 3835.508057 133.963425 2490.587158 147.091583 2953.560059 157.046875 13607.751953 158.96402 2427.088623 160.042236 4174.260742 173.057053 6298.162598 174.057999 3123.664795 189.069077 2475.331055 207.957397 4069.259277 220.992737 4495.961914 252.067673 2426.502686 307.111664 4763.374023 324.062653 11952.103516 324.141052 1825106.875 324.202301 8420.149414 324.220795 11058.120117 324.244263 5287.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016344058 PEPMASS=329.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C14H20N2O7/c17-7-11(19)13(22)10(18)5-15-9-3-1-8(2-4-9)14(23)16-6-12(20)21/h1-4,10-11,13,15,17-19,22H,5-7H2,(H,16,23)(H,20,21)/t10-,11+,13-/m0/s1 INCHIAUX=GTCXPKNLSIPMPA-LOWVWBTDSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344058 SCANS=1031 57.034321 17651.503906 58.81147 9249.861328 60.805889 9593.56543 61.029221 29556.132812 63.52422 49938.570312 69.034119 63070.292969 73.028954 26325.011719 92.548523 40720.667969 92.555092 30585.269531 94.065529 21831.392578 99.044228 48365.824219 105.058533 54755.09375 106.065529 69489.664062 112.096039 11798.805664 118.065208 36901.582031 119.038132 35574.207031 120.036148 23645.876953 120.044502 468394.96875 120.080849 38608.015625 130.064789 15611.958984 132.044205 85976.929688 132.080597 18607.474609 133.051254 15678.538086 136.075516 38163.253906 144.043732 11956.603516 146.059677 182716.859375 161.070984 49758.507812 162.054626 103895.679688 163.086212 19712.242188 174.091568 21132.402344 175.086472 13237.985352 176.07016 41237.785156 177.100647 14823.880859 192.101883 23145.798828 195.076401 47772.871094 200.070648 45002.339844 206.080719 53492.519531 207.076157 1022754.6875 210.112366 151661.9375 218.080627 249160.078125 221.091293 141155.71875 228.122833 41232.71875 233.091629 36022.15625 236.067215 22773.634766 236.091431 653193.5625 236.116043 16924.630859 237.086136 22082.888672 245.091827 40878.304688 247.105423 14448.707031 254.030518 62743.90625 254.046478 155195.890625 254.058899 130952.0 254.101807 23325502.0 254.14592 137552.96875 254.157074 158446.4375 254.173492 49547.683594 266.059784 73689.109375 293.112 27301.113281 311.123047 215804.015625 329.133606 944723.6875 329.93338 12591.87207 END IONS BEGIN IONS TITLE=CCMSLIB00016344059 PEPMASS=351.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C14H20N2O7/c17-7-11(19)13(22)10(18)5-15-9-3-1-8(2-4-9)14(23)16-6-12(20)21/h1-4,10-11,13,15,17-19,22H,5-7H2,(H,16,23)(H,20,21)/t10-,11+,13-/m0/s1 INCHIAUX=GTCXPKNLSIPMPA-LOWVWBTDSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344059 SCANS=1032 59.103321 16407.578125 63.52457 24313.324219 65.969353 18322.732422 85.434769 16927.998047 87.777191 20205.892578 92.548317 29129.384766 92.554382 50025.277344 105.057693 17726.351562 120.044281 50580.3125 134.059769 33229.792969 142.025772 56968.402344 143.031326 544395.6875 153.223999 19566.287109 156.042038 113484.976562 157.046753 52563.566406 210.052155 80666.867188 236.092743 36924.402344 240.063354 89600.820312 250.104965 27836.324219 254.101791 8529023.0 254.156677 46802.339844 258.073303 89768.914062 276.083771 10015072.0 276.146149 68091.5 333.104889 61671.402344 351.026581 77221.328125 351.115601 10590506.0 351.187988 45508.996094 351.205353 79081.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016344060 PEPMASS=355.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H22N2O7/c19-7-14(22)15(23)13(21)6-18-12(16(24)25)3-8-5-17-11-2-1-9(20)4-10(8)11/h1-2,4-5,12-15,17-23H,3,6-7H2,(H,24,25)/t12-,13-,14+,15-/m0/s1 INCHIAUX=FTCILOPLTKYTKJ-XQLPTFJDSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344060 SCANS=1033 51.940079 1644.774414 57.6017 1870.502563 69.991402 1891.907471 84.172684 1992.262817 88.039757 5585.731445 92.549919 2765.946533 92.555092 2529.018066 98.078827 2462.96875 107.19635 2444.166992 112.787163 2248.783936 134.060318 2320.204102 142.586304 2328.19165 144.367401 2106.927734 148.075424 23506.966797 152.091766 15301.910156 160.075653 3003.73999 162.054459 20041.015625 162.07579 3039.713135 164.52063 2493.414307 190.07132 3142.440674 197.983749 2732.977783 204.065216 64002.085938 208.080811 21603.933594 215.995743 3357.194336 235.122665 5279.096191 279.121216 2201.516357 308.899292 3537.857422 309.14325 11894.398438 314.030457 51653.882812 332.040924 87541.367188 355.055969 5517.882324 355.104889 3538.872314 355.148468 67574.148438 355.189636 4626.591309 END IONS BEGIN IONS TITLE=CCMSLIB00016344061 PEPMASS=266.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H23NO6/c13-7-9(15)11(18)8(14)6-12-5-3-1-2-4-10(16)17/h8-9,11-15,18H,1-7H2,(H,16,17)/t8-,9+,11-/m0/s1 INCHIAUX=IELHPMWQLRBDJY-NGZCFLSTSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344061 SCANS=1034 66.538712 5516.459961 67.236732 2451.661621 67.482964 2282.835205 69.034073 10501.987305 69.070763 10417.607422 69.683472 2121.643555 70.065712 3484.104736 73.06572 4024.150146 81.034126 6435.575684 87.003021 2782.499268 91.054642 32159.101562 92.545326 2200.658691 92.552254 3049.36499 94.203453 2232.702393 96.081047 10749.921875 97.065048 5329.089355 98.060608 3996.812744 98.096817 59137.046875 99.04451 16819.556641 110.060081 2348.008789 112.112373 22337.220703 113.07135 4588.763184 114.083389 3522.335205 114.091583 94469.242188 114.282318 2285.266113 115.075447 9846.537109 116.070793 4787.330078 117.05471 6875.500488 126.091393 120062.726562 126.100807 5007.873535 128.426056 3039.673828 132.101807 50405.132812 134.011566 4690.800781 134.032425 645006.0 134.0811 21517.269531 140.106918 41950.03125 141.446869 3165.380859 144.10173 98418.3125 145.07608 8976.602539 146.079697 10525.527344 152.091888 8841.414062 152.1064 3560.23877 155.031891 12515.704102 156.101913 30036.150391 158.117325 30583.431641 164.107101 5593.774902 170.117218 10097.991211 174.112091 22954.380859 182.118271 3694.568604 194.117645 15542.841797 205.630676 2525.82666 206.11702 3574.979736 212.127274 15384.057617 223.144226 5111.592285 230.138367 135403.328125 230.161575 4457.811035 248.126816 6025.098633 248.148849 323512.71875 249.122818 40420.480469 249.146774 2929.665039 266.05014 8727.891602 266.074951 421478.90625 266.097473 26593.720703 266.112976 19966.439453 266.135376 45310.511719 266.159393 2914151.75 266.283142 2624.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016344062 PEPMASS=288.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H23NO6/c13-7-9(15)11(18)8(14)6-12-5-3-1-2-4-10(16)17/h8-9,11-15,18H,1-7H2,(H,16,17)/t8-,9+,11-/m0/s1 INCHIAUX=IELHPMWQLRBDJY-NGZCFLSTSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344062 SCANS=1035 60.776089 1846.476929 72.034027 2689.072266 77.265137 2507.588867 79.200958 2164.308838 81.070503 2958.564941 90.977043 5253.794922 92.550774 8722.763672 96.876259 2137.730957 98.300919 2568.188232 134.09613 3455.633789 138.052322 3158.716797 157.046646 12518.999023 166.086105 103936.375 166.100464 3402.317627 167.089813 2599.538818 169.112259 2310.635254 184.09671 35087.425781 206.078659 8386.839844 225.120392 8846.000977 247.103699 4869.168457 270.902679 2873.299072 271.104523 5331.41748 288.055817 4441.130859 288.074249 13377.558594 288.087799 10352.123047 288.141235 2026859.25 288.194061 15575.681641 288.207458 11972.097656 288.227173 5188.44873 END IONS BEGIN IONS TITLE=CCMSLIB00016344063 PEPMASS=323.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C13H26N2O7/c1-8(17)15-9(13(21)22)4-2-3-5-14-6-10(18)12(20)11(19)7-16/h9-12,14,16,18-20H,2-7H2,1H3,(H,15,17)(H,21,22)/t9-,10-,11+,12-/m0/s1 INCHIAUX=ACIIPWRTIYZVCD-YFKTTZPYSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344063 SCANS=1036 50.230492 1776.754272 50.55751 1664.724365 52.297901 2126.470947 57.71365 2013.266724 62.159481 1810.514282 68.587288 2050.236328 69.034218 5055.583008 80.794296 3628.349609 81.033943 4045.986328 84.081268 50466.550781 92.550987 10072.993164 96.081467 2892.534912 98.096687 9554.09082 99.044533 6301.956055 99.927589 2153.473145 101.634506 2272.634033 103.486687 2119.998535 110.096649 6119.225098 113.107628 5188.109863 116.070663 7635.749023 121.291786 2438.45166 126.091599 17477.785156 128.106674 5810.970215 129.102097 23589.685547 129.445831 2371.391602 130.086212 41443.929688 134.080765 10085.925781 134.096344 5184.669922 139.038162 2544.700195 142.026566 5864.168945 142.086014 5117.261719 146.05986 2348.255371 146.095596 3331.071289 147.113205 3133.879639 148.112366 5438.554688 151.074966 3469.415283 152.091614 11455.369141 153.101517 4890.159668 155.117645 23879.796875 162.053909 3226.071777 164.106293 3338.308838 171.112595 6754.147949 172.09668 10068.810547 174.753784 2593.9646 182.081024 6690.567871 182.117477 9698.06543 184.096695 3237.145264 189.122986 18323.669922 190.050385 2717.050537 197.128769 2526.563721 198.702179 2553.768311 198.747452 2132.380127 200.127853 30846.025391 201.123108 20382.996094 205.645538 2491.420654 213.126083 2551.568115 218.138397 65701.960938 227.139145 4522.831055 231.133057 5666.057617 236.149033 4799.178711 245.149536 20136.578125 251.139435 3899.120361 261.182098 2603.055664 263.159576 22088.501953 269.1492 6649.673828 281.170227 45101.308594 287.159424 18122.361328 305.170074 67170.101562 323.10141 6348.475098 323.180634 1068918.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344064 PEPMASS=323.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C13H26N2O7/c1-8(17)15-9(13(21)22)4-2-3-5-14-6-10(18)12(20)11(19)7-16/h9-12,14,16,18-20H,2-7H2,1H3,(H,15,17)(H,21,22)/t9-,10-,11+,12-/m0/s1 INCHIAUX=ACIIPWRTIYZVCD-YFKTTZPYSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344064 SCANS=1037 51.09053 1833.595459 84.081238 19449.007812 92.55407 4085.798096 95.000366 1905.227539 99.044327 2893.53418 103.20359 1921.705444 110.096413 2676.06665 113.107132 2500.375977 116.070534 3631.769287 124.292892 2069.813965 126.091339 6538.148438 129.101822 10918.90625 130.086197 15741.207031 134.080673 4726.708984 152.091629 3303.754639 155.117493 10656.106445 156.873245 2486.4646 171.112106 4033.129639 186.302521 2662.488281 189.122803 7741.61084 200.128052 13252.544922 201.122742 8552.436523 218.13829 29954.011719 231.133362 2469.887207 245.149841 8184.163086 251.13916 2795.856934 263.160614 10827.303711 269.147949 2882.826416 281.169769 18127.878906 287.159119 5618.941895 305.170532 30007.722656 323.180511 459139.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344065 PEPMASS=323.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C13H26N2O7/c1-8(17)15-9(13(21)22)4-2-3-5-14-6-10(18)12(20)11(19)7-16/h9-12,14,16,18-20H,2-7H2,1H3,(H,15,17)(H,21,22)/t9-,10-,11+,12-/m0/s1 INCHIAUX=ACIIPWRTIYZVCD-YFKTTZPYSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344065 SCANS=1038 53.90411 1816.822632 57.212029 2025.244263 61.262611 1927.700439 84.081413 6988.664551 85.717171 1931.518433 92.551643 2360.006348 116.07074 13415.357422 120.001907 2148.204102 126.091164 2275.165771 129.102509 5605.741699 130.086304 5472.208984 155.118301 3383.712158 200.127518 5791.185059 218.138672 7927.427734 281.170166 7005.691895 305.170776 8593.885742 323.180939 134668.984375 323.22052 2471.104492 END IONS BEGIN IONS TITLE=CCMSLIB00016344066 PEPMASS=345.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C13H26N2O7/c1-8(17)15-9(13(21)22)4-2-3-5-14-6-10(18)12(20)11(19)7-16/h9-12,14,16,18-20H,2-7H2,1H3,(H,15,17)(H,21,22)/t9-,10-,11+,12-/m0/s1 INCHIAUX=ACIIPWRTIYZVCD-YFKTTZPYSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344066 SCANS=1039 55.176201 2124.07959 62.982449 6015.296387 63.621948 1908.309326 65.121384 2402.049805 84.081383 2171.054199 86.289757 3832.931152 89.527542 2539.528076 92.551628 4139.646973 95.010841 5401.819824 96.687401 2404.544434 98.096687 10247.27832 102.967461 2083.728516 113.021141 4363.442871 123.091454 4045.317627 137.020203 5650.834961 140.632751 2291.351562 143.031525 9172.192383 150.013763 9272.995117 150.088684 22226.974609 157.04631 3544.164062 189.060623 5379.426758 190.063293 2260.557129 191.065735 3462.803223 194.079224 4057.383057 204.111557 2688.77832 207.071259 13541.615234 208.074524 2855.633545 209.075607 12974.433594 210.109833 6912.547852 221.71431 2470.393555 229.479233 2604.778564 233.136063 4353.893066 234.074188 2628.428955 240.120026 51348.0625 257.147095 9657.40625 267.130981 7023.100586 268.115112 7543.09668 277.059082 4053.404785 277.126709 82087.304688 285.141876 21025.263672 286.125122 5734.45166 302.204926 4893.596191 303.152496 10091.030273 305.087952 2371.971436 327.152924 5337.666016 345.162567 806577.8125 345.250702 16749.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016344067 PEPMASS=270.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO4/c1-10(7-11-5-3-2-4-6-11)15-8-12(17)14(19)13(18)9-16/h2-6,10,12-19H,7-9H2,1H3/t10?,12-,13+,14-/m0/s1 INCHIAUX=IRRHJHSHKAJNRH-VWPFFFCUSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344067 SCANS=1040 52.498951 1881.568848 53.966042 2133.540527 56.487061 2204.37085 57.034309 6224.819336 60.045189 3704.935303 65.35804 2540.789307 67.541283 4689.299805 69.034218 12531.025391 87.044868 4269.422852 91.050148 10721.239258 91.054703 630134.4375 92.550117 7378.65625 92.555351 3203.231445 98.060379 15769.791992 99.044518 22555.880859 105.070396 7237.60791 116.070686 15583.385742 117.054573 5423.726074 119.08564 455312.0 120.08094 9700.837891 121.064209 2803.155029 132.080734 8049.312012 134.081039 85522.929688 135.065353 4056.690186 136.111877 16873.917969 144.080505 7440.99707 148.111893 34685.753906 152.080948 3713.600586 152.091522 203456.828125 152.109802 3646.791992 160.09671 2763.946289 162.128448 3807.014648 178.106888 9086.707031 178.121307 4170.625 188.441422 2426.820557 234.112228 42428.800781 234.148941 9327.605469 234.17131 2557.276367 247.375443 3084.98877 252.122925 23182.675781 252.159042 92223.859375 252.180008 1847.36731 262.113556 2670.622803 270.108215 20981.714844 270.169464 3047299.0 270.231354 17843.09375 270.246277 6549.385742 270.315369 12109.293945 END IONS BEGIN IONS TITLE=CCMSLIB00016344068 PEPMASS=375.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C15H26N4O7/c1-19-8-17-5-9(19)4-10(15(25)26)18-13(23)2-3-16-6-11(21)14(24)12(22)7-20/h5,8,10-12,14,16,20-22,24H,2-4,6-7H2,1H3,(H,18,23)(H,25,26)/t10-,11-,12+,14-/m0/s1 INCHIAUX=WPLBXXBGALLUCF-FMSGJZPZSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344068 SCANS=1041 51.420368 2595.981689 55.449501 2654.997803 57.374748 2613.582275 58.626659 2244.3396 59.633049 2549.822021 87.295647 2576.43457 88.065002 2490.505127 90.97184 2859.293213 90.977203 48649.804688 92.550743 5794.181152 93.795029 7213.473633 96.068878 13313.657227 97.076347 6238.898926 104.354889 3196.007324 107.060417 3294.281006 109.06868 5801.240234 109.076286 223334.453125 109.082573 3499.91626 109.084038 6282.421875 109.087357 4134.480469 110.071579 32056.058594 119.436882 2821.779785 124.087051 28503.121094 126.102493 37147.179688 128.070496 5626.963379 146.081039 51929.320312 150.102631 21763.367188 151.086273 4002.869629 152.08168 62054.992188 153.06575 79672.007812 158.96373 11028.149414 164.091766 200006.203125 166.097488 25220.730469 168.112915 180775.859375 170.092163 340636.15625 178.10733 9840.424805 180.07666 24166.066406 180.098724 3449.527832 180.113113 43689.902344 184.236725 2914.422119 194.092331 86960.085938 197.139694 5261.042969 206.091476 3752.699951 209.139404 4138.033691 212.102661 1050744.0 223.128372 8755.195312 224.10199 363773.53125 238.906921 10953.706055 241.128998 50342.066406 253.129135 27218.210938 253.742432 3038.675293 260.888672 4799.907715 261.004944 3134.057617 301.599274 3200.365234 306.893829 3464.253174 313.184601 4049.662598 357.176117 41053.496094 369.974304 3426.480469 375.088715 16619.441406 375.10791 19276.886719 375.186768 2697697.0 375.266724 12314.047852 375.286285 21339.845703 375.314117 7553.98291 393.108276 3969.276611 END IONS BEGIN IONS TITLE=CCMSLIB00016344069 PEPMASS=375.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C15H26N4O7/c1-19-8-17-5-9(19)4-10(15(25)26)18-13(23)2-3-16-6-11(21)14(24)12(22)7-20/h5,8,10-12,14,16,20-22,24H,2-4,6-7H2,1H3,(H,18,23)(H,25,26)/t10-,11-,12+,14-/m0/s1 INCHIAUX=WPLBXXBGALLUCF-FMSGJZPZSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344069 SCANS=1042 52.197411 2025.451416 52.87809 1883.47937 54.978748 2214.568359 64.660561 2126.300293 68.318787 2189.072998 69.861557 2227.953613 76.692558 2297.291992 82.990242 2425.115723 86.436447 2068.040527 92.55394 5961.408691 96.068817 5640.30957 109.076286 50855.265625 124.086792 10458.717773 126.102676 8760.719727 146.081085 10885.180664 150.102539 7581.934082 152.081253 5578.365723 153.065338 18882.109375 164.09166 42865.289062 166.096863 3633.377686 168.112946 45087.464844 170.092255 75039.28125 180.113174 8753.410156 194.092072 19476.867188 212.102646 248275.640625 224.101974 77044.429688 241.12915 11188.832031 253.128662 7583.687012 357.177094 6520.542969 375.186737 727386.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344070 PEPMASS=375.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C15H26N4O7/c1-19-8-17-5-9(19)4-10(15(25)26)18-13(23)2-3-16-6-11(21)14(24)12(22)7-20/h5,8,10-12,14,16,20-22,24H,2-4,6-7H2,1H3,(H,18,23)(H,25,26)/t10-,11-,12+,14-/m0/s1 INCHIAUX=WPLBXXBGALLUCF-FMSGJZPZSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344070 SCANS=1043 59.943241 2173.594482 61.240299 2060.453613 90.858727 2259.46875 92.553238 4376.048828 93.364799 2204.988281 109.076286 22945.164062 110.071022 2960.411865 113.816483 2200.996826 130.562912 2584.202881 146.080765 6533.523438 150.10257 2608.76709 152.081543 2425.17041 153.066055 7215.555664 154.711899 2275.168213 164.091766 13091.772461 167.053345 2127.04248 168.112915 14846.625 170.092041 25373.423828 180.113022 4524.327148 194.092697 7436.520996 212.102722 89361.054688 224.101547 25834.111328 241.128998 3615.620361 375.186707 274105.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344071 PEPMASS=397.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C15H26N4O7/c1-19-8-17-5-9(19)4-10(15(25)26)18-13(23)2-3-16-6-11(21)14(24)12(22)7-20/h5,8,10-12,14,16,20-22,24H,2-4,6-7H2,1H3,(H,18,23)(H,25,26)/t10-,11-,12+,14-/m0/s1 INCHIAUX=WPLBXXBGALLUCF-FMSGJZPZSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344071 SCANS=1044 53.89016 2369.335938 92.549721 4864.822266 92.554626 4412.543457 99.290398 4323.492676 143.031403 2904.326416 153.510513 2492.501221 174.059158 5642.882324 174.073624 109410.273438 174.088623 4693.672852 175.047577 13266.117188 182.511063 2704.533447 186.07431 47487.246094 192.074036 59520.578125 193.044876 5150.747559 202.094879 10562.678711 203.089981 3595.434082 214.058304 3440.512939 217.106049 4289.347656 220.067032 19090.660156 227.100479 6753.900391 228.083771 100805.429688 228.106094 5418.299805 234.084152 34424.898438 245.110535 21383.900391 246.083755 360844.53125 263.110809 12407.011719 271.078094 6819.813477 271.127869 4762.966309 319.292084 2816.809326 321.152435 6824.405273 337.147919 35528.363281 353.178619 18244.970703 365.142822 7396.358398 379.160431 4836.347168 397.060669 17504.96875 397.082581 14839.516602 397.168793 2615096.0 397.254089 9669.740234 397.277466 18860.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016344072 PEPMASS=429.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C19H28N2O9/c1-30-19(29)13(7-11-5-3-2-4-6-11)21-18(28)12(8-16(25)26)20-9-14(23)17(27)15(24)10-22/h2-6,12-15,17,20,22-24,27H,7-10H2,1H3,(H,21,28)(H,25,26)/t12?,13?,14-,15+,17-/m0/s1 INCHIAUX=VFXOCJQCLUWKDV-RDCKGOQXSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344072 SCANS=1045 53.836231 9236.292969 55.523319 20270.394531 56.05024 20658.941406 57.03418 27703.849609 58.06599 80873.28125 60.045101 15148.410156 61.029442 12313.571289 68.04998 20575.355469 69.034187 102666.429688 70.029266 16419.042969 70.06572 10790.887695 71.049767 19850.605469 73.028839 15149.163086 73.430443 9044.799805 80.050034 19315.349609 81.033882 46096.027344 82.029312 25831.486328 84.044922 89150.4375 84.756638 9045.46582 86.06044 11795.644531 88.039833 103656.007812 92.552193 12684.040039 96.044678 12390.640625 98.060287 94941.382812 99.044456 186495.96875 100.039627 153268.171875 102.048462 25270.923828 102.055313 684500.375 102.061203 8072.914062 102.062492 16290.554688 106.064987 21247.044922 114.05471 12596.706055 116.070618 105609.765625 117.054787 60945.339844 120.080856 456012.78125 121.064774 23735.433594 124.075417 32093.167969 126.054893 56855.949219 130.049377 19810.021484 131.049042 26443.179688 132.08075 71812.546875 134.08107 965564.3125 134.089279 9543.208984 135.561844 10974.273438 142.086166 30884.908203 144.06543 259583.328125 145.049179 13369.1875 148.075531 23829.173828 150.054672 26183.175781 152.09169 140257.59375 158.063019 9130.365234 158.095978 12867.448242 160.096588 575119.25 160.116302 12481.31543 162.075836 1362323.25 163.075165 58173.761719 168.066132 46771.328125 172.05986 22544.019531 172.074738 13751.520508 175.085739 56900.652344 178.107117 1063950.625 180.101593 892580.1875 180.118134 19359.744141 186.058395 18021.513672 186.075821 857360.6875 187.085464 10210.744141 189.101776 84944.726562 190.085373 13514.490234 192.10173 175789.359375 192.117874 19038.966797 195.42981 11877.961914 200.070618 135709.515625 204.086365 1641029.875 215.081772 17355.408203 217.097412 31363.015625 218.081635 21287.080078 222.051865 41071.707031 222.096832 5766371.0 222.131561 17969.359375 222.142105 47170.226562 227.116333 14894.192383 228.064606 17929.158203 229.094849 15746.089844 232.082047 10084.144531 235.107544 116035.664062 245.091171 27354.619141 247.107208 127245.125 249.123169 264169.4375 257.091644 20546.228516 260.091644 77015.203125 264.122559 14380.344727 277.120178 19272.470703 278.101379 17125.875 278.393402 10503.12207 289.11673 14865.09082 291.132965 40835.058594 295.128265 44075.046875 307.128082 24223.648438 309.143188 78055.929688 315.132965 15385.789062 333.143646 28302.255859 351.154755 116809.476562 369.164917 1441290.875 380.357147 10725.97168 393.165955 24417.962891 397.160004 19408.976562 411.175812 192557.765625 411.22699 20511.943359 429.063263 41720.441406 429.185974 5966279.5 429.305176 43102.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344073 PEPMASS=429.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C19H28N2O9/c1-30-19(29)13(7-11-5-3-2-4-6-11)21-18(28)12(8-16(25)26)20-9-14(23)17(27)15(24)10-22/h2-6,12-15,17,20,22-24,27H,7-10H2,1H3,(H,21,28)(H,25,26)/t12?,13?,14-,15+,17-/m0/s1 INCHIAUX=VFXOCJQCLUWKDV-RDCKGOQXSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344073 SCANS=1046 51.085159 2069.000244 58.282452 2377.905029 69.034172 2658.153809 70.674896 2317.869141 87.705276 2620.223633 88.03994 3160.852295 92.553162 3772.074219 98.060593 5887.633301 99.044319 7064.627441 100.039124 4420.996094 102.055183 27378.673828 108.304382 2581.312988 116.070412 3918.81665 120.080963 17624.392578 122.062927 2643.922363 125.153923 2586.753418 134.081131 39456.582031 144.065216 8210.830078 152.091568 4760.638672 160.096725 24976.115234 162.075729 53281.917969 178.107056 40064.851562 180.10202 31229.494141 186.076172 32179.28125 189.102371 3216.450928 192.101913 7799.498047 200.070084 4249.861328 204.086472 55937.769531 222.074753 6905.89502 222.096893 218386.90625 235.108505 4321.967285 247.107605 4574.024902 249.123367 10218.222656 309.144836 3649.723145 351.15387 5734.14502 369.165497 60568.847656 400.763031 2712.078369 411.175079 8303.200195 429.186096 228918.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016344074 PEPMASS=451.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C19H28N2O9/c1-30-19(29)13(7-11-5-3-2-4-6-11)21-18(28)12(8-16(25)26)20-9-14(23)17(27)15(24)10-22/h2-6,12-15,17,20,22-24,27H,7-10H2,1H3,(H,21,28)(H,25,26)/t12?,13?,14-,15+,17-/m0/s1 INCHIAUX=VFXOCJQCLUWKDV-RDCKGOQXSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344074 SCANS=1047 50.125832 10745.874023 50.127041 35036.4375 50.129601 446916.5 51.32085 4922.589355 87.983414 6195.392578 90.976936 7409.458984 92.550911 9844.547852 93.385918 5747.088379 95.640968 5651.382324 106.105347 6181.772949 112.789726 16221.782227 125.360077 6379.657715 141.761475 7981.766602 142.296951 6417.792969 143.031311 117165.367188 148.06691 7865.017578 157.047424 9544.564453 174.06192 8100.911621 174.07338 413898.90625 174.095795 7722.857422 176.542938 6749.349609 182.079376 9106.392578 199.653946 5954.805176 200.051697 11282.640625 200.089081 2308890.5 200.127823 19022.324219 202.083511 1137954.75 212.067444 10869.332031 216.650711 6197.604492 228.084274 12652.039062 243.085068 13860.243164 243.228027 7631.633301 256.066498 11354.209961 256.093964 351318.21875 257.091492 8675.771484 258.07312 15110.328125 264.838379 6789.547363 268.567078 9059.06543 269.122498 14540.932617 271.106079 16986.941406 272.0737 274937.75 282.074585 10985.683594 299.209778 6185.401367 300.04837 12497.550781 300.083618 586901.9375 317.110107 7997.506836 389.164703 9200.043945 391.147095 126444.828125 433.101044 4399.575684 433.15683 134188.953125 451.000122 18298.621094 451.037628 60128.808594 451.063721 48668.011719 451.167847 8305066.5 451.272766 43419.34375 451.298615 63068.226562 451.335968 20094.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016344075 PEPMASS=361.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H24N4O7/c19-6-11(21)13(23)10(20)5-15-2-1-12(22)18-9(14(24)25)3-8-4-16-7-17-8/h4,7,9-11,13,15,19-21,23H,1-3,5-6H2,(H,16,17)(H,18,22)(H,24,25)/t9?,10-,11+,13-/m0/s1 INCHIAUX=RDEXZFQOFLZMDS-UIFQDHKGSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344075 SCANS=1048 59.03331 2737.043945 82.053261 2652.455566 90.896698 2294.294189 91.18174 2158.709229 92.550682 4434.388672 95.060753 9540.757812 99.044601 3013.495117 99.993103 2394.583984 102.055603 3262.420898 109.983803 2928.365234 110.071533 327344.03125 110.077888 4887.401855 110.079399 6759.806152 111.702454 2155.904785 118.567848 2550.242432 128.070129 3512.63501 134.080811 3918.59375 138.065887 5286.824219 146.070541 3935.021484 146.081039 31850.291016 149.643906 2503.085693 152.081696 251881.140625 152.091431 6251.473145 156.076614 341200.90625 156.086868 4366.831543 160.716888 3164.848389 164.092056 226753.953125 164.111633 4146.359863 166.085114 3427.177979 166.642883 2510.251221 180.076553 124651.375 182.092316 3106.234863 188.091324 5050.32373 192.07608 12254.114258 198.087082 399808.59375 206.102478 20207.994141 210.087021 152824.171875 220.06694 6975.426758 224.112503 526724.75 234.485245 2804.307861 343.160248 6277.34375 361.078552 7075.328125 361.171051 1090142.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344076 PEPMASS=361.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H24N4O7/c19-6-11(21)13(23)10(20)5-15-2-1-12(22)18-9(14(24)25)3-8-4-16-7-17-8/h4,7,9-11,13,15,19-21,23H,1-3,5-6H2,(H,16,17)(H,18,22)(H,24,25)/t9?,10-,11+,13-/m0/s1 INCHIAUX=RDEXZFQOFLZMDS-UIFQDHKGSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344076 SCANS=1049 55.01902 3779.193115 58.85215 3448.455078 71.09774 3181.10791 82.053352 4238.886719 83.061234 3582.61499 90.055283 5609.459961 90.291283 5117.640625 92.551514 5968.970703 95.060623 18799.519531 99.044319 6905.161133 102.055206 6828.951172 110.071533 650647.9375 116.071068 5805.845703 116.389641 4210.43457 117.382027 4140.990234 124.08699 3811.320068 128.071136 10126.956055 128.747711 4423.004883 134.071396 5277.71875 134.080841 6170.78125 136.086853 4816.974121 138.066071 14157.533203 146.070312 5957.533203 146.081146 72235.757812 152.08165 536121.25 154.62619 3840.813232 156.07663 780223.25 163.687561 3660.411133 164.082138 51125.949219 164.092102 500411.5625 180.059982 5977.440918 180.076553 255939.953125 180.093063 8918.355469 182.092255 8399.697266 188.091751 13454.173828 192.076736 28219.558594 198.087097 864294.8125 206.101959 49603.886719 210.070694 5476.807617 210.087036 328433.1875 224.067352 5795.253418 224.112534 1124170.0 315.164612 4815.150391 329.60434 4102.96875 343.161591 17144.121094 361.078979 14253.363281 361.171112 2195939.75 361.266144 17645.287109 END IONS BEGIN IONS TITLE=CCMSLIB00016344077 PEPMASS=361.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H24N4O7/c19-6-11(21)13(23)10(20)5-15-2-1-12(22)18-9(14(24)25)3-8-4-16-7-17-8/h4,7,9-11,13,15,19-21,23H,1-3,5-6H2,(H,16,17)(H,18,22)(H,24,25)/t9?,10-,11+,13-/m0/s1 INCHIAUX=RDEXZFQOFLZMDS-UIFQDHKGSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344077 SCANS=1050 67.442528 1767.759155 68.909012 1853.960693 71.081329 1963.150269 72.918587 2370.799072 74.685623 2184.250488 89.597809 2469.859375 90.152451 2222.533203 92.553886 9382.708984 93.124908 2478.927734 95.06076 3326.665283 97.38829 2043.178955 99.044571 2828.952148 110.063797 4124.663086 110.071503 115967.53125 110.077377 2237.153076 124.937012 4391.938477 128.070374 2994.085693 146.081207 8615.682617 152.069199 4143.561035 152.081619 93516.828125 152.091095 3192.944336 156.076614 141208.296875 164.091919 90282.90625 180.076477 51596.617188 192.076706 4967.64502 198.087067 156367.34375 206.102676 7124.536621 210.087021 62560.046875 218.099014 7763.931152 220.066971 4268.00293 224.112473 213122.03125 302.037476 13150.477539 320.047333 9377.567383 361.17099 348166.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344078 PEPMASS=383.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H24N4O7/c19-6-11(21)13(23)10(20)5-15-2-1-12(22)18-9(14(24)25)3-8-4-16-7-17-8/h4,7,9-11,13,15,19-21,23H,1-3,5-6H2,(H,16,17)(H,18,22)(H,24,25)/t9?,10-,11+,13-/m0/s1 INCHIAUX=RDEXZFQOFLZMDS-UIFQDHKGSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344078 SCANS=1051 55.36533 2277.158447 59.337379 2033.198364 64.458504 2248.006592 90.977013 3567.289551 95.786972 4244.259277 105.283829 2907.916992 110.071587 2789.690186 132.053116 13134.609375 144.993393 3151.998047 160.047974 24910.878906 174.073578 45555.234375 178.058517 37682.28125 186.073425 9844.19043 220.067657 12784.432617 221.892136 2497.430908 228.084244 21734.890625 232.068909 74631.484375 232.090912 5347.842773 246.094376 876347.4375 246.146011 4469.790039 247.107925 19995.927734 256.848358 2871.699463 271.077301 3774.780273 337.147095 6973.139648 365.143951 6763.82373 383.152802 837095.5625 383.256287 7441.099609 383.441772 3718.411865 END IONS BEGIN IONS TITLE=CCMSLIB00016344079 PEPMASS=310.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23N3O7/c12-11(21)13-3-1-2-6(10(19)20)14-4-7(16)9(18)8(17)5-15/h6-9,14-18H,1-5H2,(H,19,20)(H3,12,13,21)/t6-,7-,8+,9-/m0/s1 INCHIAUX=TYNAJQQHYLSIOD-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344079 SCANS=1052 55.783901 2097.85083 57.097431 1642.00769 65.147858 1905.823608 65.618736 1998.669556 66.086533 1739.904053 70.065964 12647.395508 71.91172 1863.125977 79.950653 1951.086182 92.549149 4064.723389 92.554878 4458.723145 95.801064 1933.076172 99.84523 2704.291504 113.071373 5990.655273 127.086594 3262.69043 134.081039 5158.392578 152.091919 12238.536133 159.075699 3721.8125 160.696426 2040.141602 170.216568 1923.625854 171.076248 3460.37915 229.118118 15019.145508 231.133987 2732.839355 247.128494 28321.191406 248.233612 2072.324463 249.144608 7470.133789 250.127533 4749.990723 267.155731 4701.409668 275.123779 19714.009766 293.133789 188395.515625 310.160522 34804.480469 310.25116 7570.255859 END IONS BEGIN IONS TITLE=CCMSLIB00016344080 PEPMASS=310.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23N3O7/c12-11(21)13-3-1-2-6(10(19)20)14-4-7(16)9(18)8(17)5-15/h6-9,14-18H,1-5H2,(H,19,20)(H3,12,13,21)/t6-,7-,8+,9-/m0/s1 INCHIAUX=TYNAJQQHYLSIOD-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344080 SCANS=1053 50.24139 2889.416016 54.189579 2105.998535 57.034309 4483.469238 59.946308 2246.482422 69.034218 19369.039062 70.065857 175831.0 73.028908 3428.710938 73.282181 5358.921875 77.538788 2602.287842 81.034027 9229.069336 86.060608 2975.979248 92.549454 7026.762207 98.060333 14473.719727 99.044571 31550.40625 99.091522 3511.833496 100.076042 5566.256836 113.071114 111396.664062 114.055168 34596.648438 115.062782 3631.75708 115.086639 19890.542969 116.070717 22728.566406 117.054703 9983.21582 125.071167 35561.863281 127.086594 56037.226562 128.070755 19115.792969 132.636993 3256.659424 134.070908 5707.679688 134.0811 99625.007812 139.086472 9019.84375 141.10228 5362.834473 142.085693 7481.525391 143.081482 2936.053955 144.065247 10715.025391 152.091583 171693.921875 155.080582 6450.478027 157.09642 5242.244141 159.076309 70456.929688 162.075821 4701.53125 169.070221 3555.720947 171.064987 1808.973145 171.076096 98738.539062 178.069916 7289.998047 185.091919 13049.600586 186.112289 30396.117188 193.097733 3479.827393 201.086075 3838.887695 204.122696 59812.390625 211.107376 14378.695312 213.086945 3730.186768 221.093826 3077.666504 229.094269 5942.591797 229.117966 218159.8125 229.141342 4090.970947 230.101974 8043.100586 231.133575 45257.8125 232.118484 10177.704102 239.102432 9377.869141 247.128448 396077.59375 249.144058 121333.320312 250.128159 81035.484375 257.11319 11159.746094 267.154938 75882.0 275.123291 310601.5625 276.107513 12076.213867 293.065796 15953.911133 293.080597 18131.582031 293.133698 2887888.25 293.203125 17892.050781 310.160217 604036.4375 310.231293 6532.366699 310.258179 4749.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016344081 PEPMASS=310.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23N3O7/c12-11(21)13-3-1-2-6(10(19)20)14-4-7(16)9(18)8(17)5-15/h6-9,14-18H,1-5H2,(H,19,20)(H3,12,13,21)/t6-,7-,8+,9-/m0/s1 INCHIAUX=TYNAJQQHYLSIOD-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344081 SCANS=1054 52.450459 8477.917969 53.074089 9037.435547 63.69376 8932.228516 69.03421 77876.40625 70.065849 670357.125 71.049812 12628.538086 72.194992 11326.451172 73.282021 19265.085938 80.049973 10178.950195 81.033882 40048.992188 92.552292 55544.429688 98.060211 49860.484375 99.044357 122667.148438 100.075737 12761.760742 101.728577 12785.317383 113.071182 396484.28125 113.077904 6041.257324 113.079323 12780.995117 114.055153 107283.898438 115.062767 22959.84375 115.086617 77034.085938 115.383827 10770.833008 116.070663 129068.515625 117.054741 30921.478516 125.071083 103530.765625 127.086647 183776.21875 128.070526 68076.515625 134.081024 390208.6875 136.328888 11070.829102 139.086075 36094.046875 142.085587 18450.642578 144.065567 35432.441406 152.091599 621527.375 152.101685 7516.442383 155.080856 25460.027344 159.076126 245416.1875 161.456314 11114.088867 171.064194 9628.262695 171.07605 349772.1875 172.56105 12291.331055 177.539825 11376.482422 178.069595 15685.647461 185.091629 39004.078125 186.111771 85665.359375 193.097412 23327.583984 201.086807 14073.069336 204.122925 201070.8125 209.06601 11965.851562 211.108276 55421.421875 229.094421 25937.521484 229.11792 829247.6875 229.141281 21764.875 230.101578 20569.832031 231.13353 138739.59375 232.117706 37453.355469 239.101883 31913.796875 247.128418 1298667.125 249.144089 374588.375 250.128311 271775.875 255.848083 12663.821289 257.112915 41110.429688 267.154663 283409.40625 275.12326 1075244.375 276.106873 41887.464844 293.133667 10357018.0 293.202393 67627.773438 303.825348 12300.512695 310.160156 2268250.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344082 PEPMASS=310.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23N3O7/c12-11(21)13-3-1-2-6(10(19)20)14-4-7(16)9(18)8(17)5-15/h6-9,14-18H,1-5H2,(H,19,20)(H3,12,13,21)/t6-,7-,8+,9-/m0/s1 INCHIAUX=TYNAJQQHYLSIOD-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344082 SCANS=1055 51.608311 1507.361572 69.063766 1868.829468 70.065781 10843.241211 70.528091 1922.396606 92.54892 4813.728027 98.349388 2028.939941 99.044456 2301.282959 100.011688 2221.916504 113.070999 5995.558594 125.070976 2538.179688 127.086823 4389.96582 128.070969 2262.7771 134.081146 6399.803711 152.091766 10784.121094 158.319458 2115.044922 159.076248 5221.749023 171.076111 6163.731934 229.117233 13246.089844 230.395142 2220.137451 245.049164 2207.621826 247.128372 22706.144531 249.144394 7143.152832 250.128693 2569.300537 252.946869 2129.976807 258.559082 2202.107422 267.155334 4077.189941 275.12265 19563.28125 293.133789 188445.484375 310.160004 37932.101562 310.252136 8740.110352 END IONS BEGIN IONS TITLE=CCMSLIB00016344083 PEPMASS=332.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23N3O7/c12-11(21)13-3-1-2-6(10(19)20)14-4-7(16)9(18)8(17)5-15/h6-9,14-18H,1-5H2,(H,19,20)(H3,12,13,21)/t6-,7-,8+,9-/m0/s1 INCHIAUX=TYNAJQQHYLSIOD-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344083 SCANS=1056 55.19846 8580.06543 56.979321 9094.598633 61.477341 8755.638672 61.919289 11444.308594 62.976959 10038.473633 75.59848 9205.411133 78.77726 11481.015625 82.982201 9770.711914 83.033974 19390.947266 84.255234 11190.949219 92.548477 20171.550781 92.554062 21394.796875 138.05246 369125.0 143.031952 12805.007812 153.050415 11094.453125 153.063248 555855.75 153.072327 8700.224609 153.076096 12192.994141 157.047653 11493.486328 164.031311 14399.5625 166.096008 11950.498047 174.073471 767557.3125 181.05835 165170.90625 194.089172 16525.042969 223.778442 11158.386719 245.146622 76885.171875 245.489136 10124.836914 253.115616 16909.902344 254.100601 26432.482422 271.095917 23814.09375 271.125946 722248.6875 272.109955 107823.070312 286.136597 43867.910156 288.151764 16479.855469 289.136444 1257836.625 297.105255 138936.78125 314.132019 135253.84375 315.11557 4031232.25 315.191315 28565.359375 331.985382 12432.902344 332.059265 67922.96875 332.077484 43968.621094 332.142151 9582586.0 332.20816 55072.652344 332.223999 64299.167969 332.248108 25775.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016344084 PEPMASS=318.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO7/c1-15(6-12(20)14(22)13(21)7-16)5-11(19)8-2-3-9(17)10(18)4-8/h2-4,11-14,16-22H,5-7H2,1H3/t11?,12-,13+,14-/m0/s1 INCHIAUX=QLGZVSKCXAPKOU-GSPSYOTPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344084 SCANS=1057 54.374199 1996.924072 57.500118 1775.072998 58.06419 3040.729248 58.066811 4507.919434 59.83588 2113.438477 61.827141 2077.092773 66.969673 1922.913818 69.035263 2728.480225 70.066887 2317.641846 71.983597 2583.284912 72.308182 2098.472656 74.061333 3606.833252 75.036186 2517.775635 81.071487 2863.409912 86.054329 2109.44165 91.056168 4069.924561 92.550362 3517.606689 94.066818 2860.219971 95.086868 2922.950928 99.045822 6707.3125 112.077133 5784.926758 118.545471 2432.626465 130.08609 11642.567383 135.045364 3615.053467 137.059555 35859.734375 146.08284 5866.001465 148.096664 97501.125 151.074951 17080.763672 151.935028 2468.86499 164.093201 2529.781738 165.078217 37311.277344 166.072983 3014.188721 166.08609 103866.3125 166.10788 3674.016113 167.480362 2184.503418 176.091537 11316.306641 178.073624 2359.416504 178.08609 12579.696289 179.143768 2257.768555 180.10173 62166.890625 180.790451 2203.703857 182.11882 2618.871826 192.103058 4090.148438 201.505722 2661.360352 202.085892 4036.517578 236.382599 2205.17334 282.133514 21729.951172 300.143585 899385.5625 318.115601 22952.246094 318.153717 255111.078125 318.278778 3362.171631 318.313873 7636.444336 END IONS BEGIN IONS TITLE=CCMSLIB00016344085 PEPMASS=318.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO7/c1-15(6-12(20)14(22)13(21)7-16)5-11(19)8-2-3-9(17)10(18)4-8/h2-4,11-14,16-22H,5-7H2,1H3/t11?,12-,13+,14-/m0/s1 INCHIAUX=QLGZVSKCXAPKOU-GSPSYOTPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344085 SCANS=1058 57.034679 2171.7229 58.066559 6828.346191 67.14267 2077.862549 69.031822 2190.621826 69.034973 9412.618164 70.066467 4464.060547 74.061539 9468.958008 75.03595 3816.765381 75.987602 2032.110596 81.07106 3983.190674 91.055298 2698.475342 92.547653 4610.374512 92.553543 7258.26709 96.081543 3067.32251 99.044441 14407.324219 105.071327 3043.169922 112.076981 10331.753906 117.055428 4721.840332 130.086258 23128.800781 132.081146 3076.809326 135.044647 3755.680664 137.05957 61973.476562 146.081604 5993.453125 148.078918 4326.226562 148.096527 176355.15625 151.063904 5311.54541 151.075027 26810.09375 160.077332 2703.564697 161.06012 2637.376465 164.070938 5290.847168 165.078201 69118.929688 165.783112 2262.192871 166.07164 4978.376953 166.08606 172926.625 166.100372 3585.476562 176.07077 2823.877197 176.091476 13755.007812 178.085861 22858.103516 180.101578 117341.25 182.118271 5319.888184 187.143845 3307.135986 190.08728 9048.527344 192.101334 12380.165039 202.085648 3699.880615 278.984314 2555.0896 282.133301 30859.833984 285.120758 3355.033203 300.072235 9614.776367 300.089478 5952.760254 300.143555 1373532.375 300.213562 8536.700195 318.116119 26480.996094 318.153778 364449.875 318.193909 4466.460938 318.235046 3525.718506 318.313995 7357.697266 341.478882 3236.387451 END IONS BEGIN IONS TITLE=CCMSLIB00016344086 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-7(11(19)20)2-1-6(15)3-13-4-8(16)10(18)9(17)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8-,9+,10-/m0/s1 INCHIAUX=OOMVKFWQPHKFQO-RXAGQUSBSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344086 SCANS=1059 56.05022 3939.248291 56.747681 1760.731934 66.868584 2186.262939 66.990623 2094.514404 67.056671 1926.342163 69.033783 1810.715332 82.065666 24424.962891 84.081207 8418.365234 90.97715 15513.96582 92.553322 3900.424072 92.981293 6121.92334 99.044144 4536.692383 100.076019 34984.457031 116.070778 2078.126465 117.054771 2726.09375 128.060852 2778.395264 128.070572 91207.46875 130.362411 2212.071045 134.081329 13036.750977 140.070343 2872.556885 142.086441 3458.193848 146.08107 19140.798828 152.091537 104294.664062 158.080139 2285.113525 158.963348 5923.930664 160.968292 6929.907715 167.979218 8650.131836 185.98912 4027.490234 191.546463 2190.160889 216.122894 13363.104492 226.210388 4299.549316 228.955353 3407.177002 229.031601 21623.298828 233.149261 8685.53418 234.133347 22104.664062 244.118332 5295.748535 251.129272 5521.553711 252.144623 3446.065186 261.143433 2888.839355 262.128113 25440.878906 279.154755 49245.457031 280.139038 11197.206055 297.095612 4003.67041 297.165131 587289.25 297.235016 4384.762695 297.280762 17061.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344087 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-7(11(19)20)2-1-6(15)3-13-4-8(16)10(18)9(17)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8-,9+,10-/m0/s1 INCHIAUX=OOMVKFWQPHKFQO-RXAGQUSBSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344087 SCANS=1060 57.472111 2016.026978 59.04668 1696.232422 59.290001 1766.283691 62.471981 1852.665161 69.033882 3207.966797 74.02404 1958.24707 82.06572 27885.658203 84.0812 8631.896484 92.551712 13993.208984 99.044518 2605.633301 100.07029 2634.568848 100.076073 29098.726562 117.055061 2466.689209 126.513924 2211.00415 128.070602 112003.625 128.0802 2244.427979 134.081131 16062.427734 146.080978 16807.564453 152.091553 98060.554688 152.103806 4864.830566 157.096664 2397.752197 158.081985 3064.904785 165.70459 2282.730469 169.122849 2236.763672 170.020844 2334.7229 192.457138 2032.843872 198.111755 3437.312256 200.089615 2864.346924 203.709198 2013.808716 216.122849 8300.602539 216.142166 2605.115967 233.149765 6925.834961 234.132706 22758.306641 244.119705 2410.387451 250.977982 2104.666504 251.130768 4224.162109 252.144791 5327.51709 261.141296 2340.186279 262.128143 16893.046875 279.154266 57331.296875 280.138275 6670.604004 297.165131 573637.625 297.234741 4157.710449 297.28952 5911.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016344088 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-7(11(19)20)2-1-6(15)3-13-4-8(16)10(18)9(17)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8-,9+,10-/m0/s1 INCHIAUX=OOMVKFWQPHKFQO-RXAGQUSBSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344088 SCANS=1061 51.047508 1758.217896 53.271591 1613.80127 53.606392 1880.95813 55.055092 4898.559082 55.23674 1944.546387 56.050228 5731.833984 59.07061 2282.391357 69.034279 5177.868652 71.533539 2864.9021 74.024338 3371.295898 74.290604 3161.6521 82.061043 3790.533447 82.065697 60272.507812 84.081261 17734.314453 85.519562 2420.090576 92.550499 13170.330078 98.059959 2300.286133 99.04435 5958.635742 100.07608 70150.867188 112.076111 2543.917969 116.070862 2543.913818 117.054916 2720.064697 128.070587 237390.640625 128.07753 4674.661133 134.080994 35807.320312 142.086319 4697.501953 145.09671 3325.893555 146.080933 42421.375 152.091507 243829.453125 157.096771 4878.197266 158.080856 5048.79834 180.102142 2718.956299 190.107971 4038.29541 198.113022 3515.969971 212.103241 2731.249268 216.123077 14105.292969 218.137833 5070.678223 224.1026 3299.587646 233.12352 3771.907471 233.149521 17111.087891 234.133392 49745.039062 243.134674 3785.80957 244.117386 7446.534668 251.131073 18611.138672 252.143539 13453.011719 261.116791 4413.555664 261.14444 7928.53125 262.127991 40967.429688 279.130554 3755.499268 279.154572 111285.226562 279.227936 3207.436279 280.139282 18778.765625 297.165131 1356596.0 297.279602 3969.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016344089 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-3-6(15)1-2-7(11(19)20)13-4-8(16)10(18)9(17)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8-,9+,10-/m0/s1 INCHIAUX=VAXNQBMWQMLVNR-RXAGQUSBSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344089 SCANS=1062 56.05022 3939.248291 56.747681 1760.731934 66.868584 2186.262939 66.990623 2094.514404 67.056671 1926.342163 69.033783 1810.715332 82.065666 24424.962891 84.081207 8418.365234 90.97715 15513.96582 92.553322 3900.424072 92.981293 6121.92334 99.044144 4536.692383 100.076019 34984.457031 116.070778 2078.126465 117.054771 2726.09375 128.060852 2778.395264 128.070572 91207.46875 130.362411 2212.071045 134.081329 13036.750977 140.070343 2872.556885 142.086441 3458.193848 146.08107 19140.798828 152.091537 104294.664062 158.080139 2285.113525 158.963348 5923.930664 160.968292 6929.907715 167.979218 8650.131836 185.98912 4027.490234 191.546463 2190.160889 216.122894 13363.104492 226.210388 4299.549316 228.955353 3407.177002 229.031601 21623.298828 233.149261 8685.53418 234.133347 22104.664062 244.118332 5295.748535 251.129272 5521.553711 252.144623 3446.065186 261.143433 2888.839355 262.128113 25440.878906 279.154755 49245.457031 280.139038 11197.206055 297.095612 4003.67041 297.165131 587289.25 297.235016 4384.762695 297.280762 17061.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344090 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-3-6(15)1-2-7(11(19)20)13-4-8(16)10(18)9(17)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8-,9+,10-/m0/s1 INCHIAUX=VAXNQBMWQMLVNR-RXAGQUSBSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344090 SCANS=1063 57.472111 2016.026978 59.04668 1696.232422 59.290001 1766.283691 62.471981 1852.665161 69.033882 3207.966797 74.02404 1958.24707 82.06572 27885.658203 84.0812 8631.896484 92.551712 13993.208984 99.044518 2605.633301 100.07029 2634.568848 100.076073 29098.726562 117.055061 2466.689209 126.513924 2211.00415 128.070602 112003.625 128.0802 2244.427979 134.081131 16062.427734 146.080978 16807.564453 152.091553 98060.554688 152.103806 4864.830566 157.096664 2397.752197 158.081985 3064.904785 165.70459 2282.730469 169.122849 2236.763672 170.020844 2334.7229 192.457138 2032.843872 198.111755 3437.312256 200.089615 2864.346924 203.709198 2013.808716 216.122849 8300.602539 216.142166 2605.115967 233.149765 6925.834961 234.132706 22758.306641 244.119705 2410.387451 250.977982 2104.666504 251.130768 4224.162109 252.144791 5327.51709 261.141296 2340.186279 262.128143 16893.046875 279.154266 57331.296875 280.138275 6670.604004 297.165131 573637.625 297.234741 4157.710449 297.28952 5911.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016344091 PEPMASS=297.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O7/c12-3-6(15)1-2-7(11(19)20)13-4-8(16)10(18)9(17)5-14/h6-10,13-18H,1-5,12H2,(H,19,20)/t6?,7-,8-,9+,10-/m0/s1 INCHIAUX=VAXNQBMWQMLVNR-RXAGQUSBSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344091 SCANS=1064 51.047508 1758.217896 53.271591 1613.80127 53.606392 1880.95813 55.055092 4898.559082 55.23674 1944.546387 56.050228 5731.833984 59.07061 2282.391357 69.034279 5177.868652 71.533539 2864.9021 74.024338 3371.295898 74.290604 3161.6521 82.061043 3790.533447 82.065697 60272.507812 84.081261 17734.314453 85.519562 2420.090576 92.550499 13170.330078 98.059959 2300.286133 99.04435 5958.635742 100.07608 70150.867188 112.076111 2543.917969 116.070862 2543.913818 117.054916 2720.064697 128.070587 237390.640625 128.07753 4674.661133 134.080994 35807.320312 142.086319 4697.501953 145.09671 3325.893555 146.080933 42421.375 152.091507 243829.453125 157.096771 4878.197266 158.080856 5048.79834 180.102142 2718.956299 190.107971 4038.29541 198.113022 3515.969971 212.103241 2731.249268 216.123077 14105.292969 218.137833 5070.678223 224.1026 3299.587646 233.12352 3771.907471 233.149521 17111.087891 234.133392 49745.039062 243.134674 3785.80957 244.117386 7446.534668 251.131073 18611.138672 252.143539 13453.011719 261.116791 4413.555664 261.14444 7928.53125 262.127991 40967.429688 279.130554 3755.499268 279.154572 111285.226562 279.227936 3207.436279 280.139282 18778.765625 297.165131 1356596.0 297.279602 3969.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016344092 PEPMASS=279.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_ribose (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N2O5/c1-9(16)14-6-4-2-3-5-13-7-10(17)12(19)11(18)8-15/h10-13,15,17-19H,2-8H2,1H3,(H,14,16)/t10-,11+,12-/m0/s1 INCHIAUX=YNXXUVGDBFOATB-TUAOUCFPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344092 SCANS=1065 54.493191 12143.897461 60.045139 22698.720703 69.033989 46231.203125 69.79644 21460.632812 71.470444 14041.983398 71.982323 16570.328125 72.045097 86350.5625 73.015984 11509.166016 81.034126 33701.683594 84.081284 99735.757812 84.639771 12525.348633 86.01535 30333.746094 86.096939 358842.46875 87.672943 13598.22168 88.630432 14191.836914 90.805489 17572.572266 92.551041 38889.25 98.096748 315060.625 99.044296 54234.191406 112.112267 99507.40625 115.616173 15907.267578 126.09079 28088.085938 128.106964 922078.1875 128.1147 8694.786133 134.081238 71849.328125 136.111023 25014.683594 145.133331 485953.28125 148.111847 144822.703125 152.091232 64118.039062 153.138412 35355.773438 157.133316 445367.625 157.143494 10344.533203 162.731155 16696.697266 164.247391 13606.34082 165.346634 12521.205078 166.122284 34004.1875 171.148727 72504.507812 175.057022 58737.714844 183.148468 30085.074219 184.133224 25329.210938 187.144257 151018.71875 195.148849 49471.925781 202.1436 214276.71875 207.148666 33948.640625 208.778992 14690.606445 220.153931 177978.578125 225.15918 93730.445312 233.525879 15871.478516 243.170212 63075.402344 261.180359 1233278.0 279.126984 99528.398438 279.141418 69839.804688 279.190918 13865333.0 279.241669 79099.78125 279.254608 94897.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016344093 PEPMASS=279.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_ribose (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N2O5/c1-9(16)14-6-4-2-3-5-13-7-10(17)12(19)11(18)8-15/h10-13,15,17-19H,2-8H2,1H3,(H,14,16)/t10-,11+,12-/m0/s1 INCHIAUX=YNXXUVGDBFOATB-TUAOUCFPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:4731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344093 SCANS=1066 56.135479 1684.438354 57.07061 2789.336182 71.547417 1732.177002 72.692047 1755.176758 78.403297 1720.183472 80.705063 1599.335449 81.034279 2070.788574 86.097343 2920.079346 89.380043 1788.931641 92.551727 4359.676758 98.096603 2848.730957 127.042664 1888.726929 128.107132 13679.852539 145.133392 4520.981445 148.111694 2408.612549 149.023346 57834.195312 157.13324 6642.853027 220.154617 2700.731445 227.571182 2272.111084 261.18103 12984.535156 279.091736 6450.983398 279.191071 140417.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344094 PEPMASS=301.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N2O5/c1-9(16)14-6-4-2-3-5-13-7-10(17)12(19)11(18)8-15/h10-13,15,17-19H,2-8H2,1H3,(H,14,16)/t10-,11+,12-/m0/s1 INCHIAUX=YNXXUVGDBFOATB-TUAOUCFPSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344094 SCANS=1067 52.858341 3903.151855 75.291473 24890.585938 82.390556 4344.11377 92.552078 27873.115234 100.750832 4811.597168 104.992409 4603.568359 132.003403 32190.919922 142.656937 4251.34082 143.032089 5301.53418 150.072098 4528.333496 157.046921 47330.644531 167.11528 167492.0 167.126419 2796.070312 179.115219 13187.801758 181.131165 5679.501953 192.024048 78652.078125 209.126297 9393.182617 233.086761 36894.921875 259.160309 6899.878906 265.148071 5431.317383 283.163757 7838.965332 301.040558 10937.095703 301.1008 77039.453125 301.117249 61733.964844 301.172791 12907843.0 301.229095 71811.070312 301.24411 89345.492188 301.265472 29663.699219 301.306763 6250.746094 301.322449 8810.811523 END IONS BEGIN IONS TITLE=CCMSLIB00016344095 PEPMASS=282.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO8/c1-5(13)19-4-6(10(17)18)11-2-7(14)9(16)8(15)3-12/h6-9,11-12,14-16H,2-4H2,1H3,(H,17,18)/t6-,7-,8+,9-/m0/s1 INCHIAUX=ACUQCZXQARFUBN-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344095 SCANS=1068 53.4818 1696.271851 69.034119 3730.157471 81.070518 2461.794678 88.039757 6158.570312 92.549301 8911.619141 92.555542 3572.810547 99.044327 4791.804688 100.039307 3902.166748 102.05513 2768.228027 105.070229 3032.017578 106.050377 2772.87207 112.112289 2603.581787 116.070923 5688.558105 120.161972 1929.139893 123.779289 2062.915283 126.048927 2031.451172 128.342606 2002.327271 130.049591 2715.220215 131.033844 8134.459473 134.081177 4119.713379 145.973907 2245.509277 148.060471 3210.234375 151.07515 3440.935059 152.091629 3859.270508 158.080978 4217.029785 160.060059 2669.423096 176.091476 13820.313477 186.07634 3653.69751 194.101929 5068.583008 204.086166 24092.798828 218.102112 5556.404297 222.097122 52313.808594 222.117722 1505.125366 236.112503 30759.408203 236.734787 1955.161499 240.107376 9537.263672 264.107178 12021.323242 282.11792 143901.0625 282.225708 10906.533203 282.258148 2112.588135 282.313171 2564.262939 END IONS BEGIN IONS TITLE=CCMSLIB00016344096 PEPMASS=282.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO8/c1-5(13)19-4-6(10(17)18)11-2-7(14)9(16)8(15)3-12/h6-9,11-12,14-16H,2-4H2,1H3,(H,17,18)/t6-,7-,8+,9-/m0/s1 INCHIAUX=ACUQCZXQARFUBN-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344096 SCANS=1069 54.99202 3507.21582 56.050301 6581.020508 57.034382 20164.822266 60.045071 12551.724609 61.02932 6335.243652 68.050049 8584.078125 69.030724 4873.899902 69.03421 60268.570312 70.528267 3944.290771 71.049744 7308.777344 72.045143 21963.279297 73.028961 8728.605469 74.060516 17155.273438 80.049721 6424.808105 80.747963 3611.242188 81.034187 23748.910156 83.049698 3844.687744 84.045227 8229.485352 85.005676 4281.404785 86.060417 11689.307617 87.044632 18278.998047 88.039803 135239.109375 90.055397 12781.586914 90.976997 11506.174805 92.548897 9854.797852 92.554817 5855.049805 94.065582 9242.97168 96.044617 5918.628418 98.060463 29357.556641 99.044434 97794.234375 100.033279 7684.152344 100.039627 124247.648438 102.055252 52784.082031 103.039383 21095.447266 104.9925 17956.953125 106.05011 49559.015625 110.060013 8176.67334 112.075882 8539.602539 114.055008 41500.210938 115.06308 6909.656738 116.070702 94888.507812 117.054672 39298.679688 118.042061 6781.785156 118.050003 106852.953125 122.059952 13138.493164 122.872627 4119.561035 124.076141 4839.905273 126.054443 5011.599609 128.07077 9768.578125 130.040512 3943.414795 130.049881 63349.511719 130.086197 5673.564453 131.033737 137977.75 132.065536 29009.388672 134.081024 46725.871094 135.064819 9217.432617 135.881027 4069.44043 138.054214 4517.544434 140.070496 38873.71875 142.049805 4627.099121 144.065338 16574.089844 146.081223 6893.128418 148.060196 68539.9375 152.07225 4212.771973 152.091431 63056.464844 156.065445 20020.691406 158.081039 123764.03125 159.065033 16869.333984 160.060257 51150.972656 160.096436 16452.640625 168.065369 23030.513672 172.979584 11570.62207 174.075394 7679.313965 175.89006 4352.386719 176.091522 299119.15625 177.075027 13916.789062 186.075897 90740.742188 190.06987 5245.111816 194.102081 90719.234375 200.09137 11498.467773 204.086395 395696.125 218.102005 146715.6875 222.053162 5210.42334 222.096817 1055698.75 236.112442 581211.6875 240.107208 205276.984375 246.097305 28503.619141 264.107239 320547.125 282.052979 18796.654297 282.117828 2671742.75 282.167847 12591.990234 282.182678 16275.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016344097 PEPMASS=282.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO8/c1-5(13)19-4-6(10(17)18)11-2-7(14)9(16)8(15)3-12/h6-9,11-12,14-16H,2-4H2,1H3,(H,17,18)/t6-,7-,8+,9-/m0/s1 INCHIAUX=ACUQCZXQARFUBN-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344097 SCANS=1070 56.050171 2052.048828 57.034328 4622.055664 59.292511 2119.46875 60.045341 1798.603882 69.034218 13084.232422 72.045059 3356.718506 73.028847 2193.890137 74.060966 2259.592529 81.033989 2653.050537 81.07019 2551.613525 82.577087 1838.651245 84.045036 2470.766846 87.044662 2760.358643 88.039711 29253.751953 92.54969 8248.288086 92.555717 4915.986816 96.04464 3491.610596 98.060318 4278.193848 99.044456 18068.541016 100.039612 25952.611328 102.055367 13111.119141 103.039124 4332.226562 106.050003 10141.061523 110.060333 3378.319092 114.055222 5373.211914 116.032913 1873.231567 116.070686 25276.216797 117.054733 6830.629395 118.050011 16468.408203 128.071335 2728.195557 130.049911 12427.495117 131.033783 38774.800781 132.065674 5454.691406 134.080933 10649.321289 140.070038 7712.606934 144.065338 3482.960938 148.060074 16267.083008 151.075119 2811.676758 152.091064 12706.424805 156.065155 5501.271973 158.08078 26995.912109 159.065109 2320.496094 160.060699 12184.539062 160.072128 2006.647095 160.095932 2570.096924 168.065369 5024.720703 176.091537 51557.90625 186.075455 19971.289062 194.102524 18359.146484 204.066177 3106.769775 204.086426 80277.390625 204.106125 3399.147461 209.409225 2412.485352 209.683533 1930.335449 218.10202 26971.626953 222.096786 231511.40625 225.117798 2039.192993 236.112442 129916.109375 240.107101 39897.867188 264.107117 61237.5 268.009521 2360.193115 282.117798 652464.4375 282.220367 2660.463135 282.315979 2970.56958 END IONS BEGIN IONS TITLE=CCMSLIB00016344098 PEPMASS=282.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO8/c1-5(13)19-4-6(10(17)18)11-2-7(14)9(16)8(15)3-12/h6-9,11-12,14-16H,2-4H2,1H3,(H,17,18)/t6-,7-,8+,9-/m0/s1 INCHIAUX=ACUQCZXQARFUBN-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344098 SCANS=1071 51.866589 1814.237793 54.514511 1802.19104 64.812866 1894.034912 69.034058 5984.72998 76.013077 2063.587646 77.231018 2103.230957 81.033974 2414.587402 81.07032 3404.463623 88.039841 14017.195312 92.552147 4583.583008 96.591057 1867.795532 98.06044 3139.576416 99.044441 13261.907227 100.039528 14038.697266 102.055206 3811.477295 106.050003 3644.993896 114.055313 3796.071777 116.070824 11591.12207 117.054359 2425.776367 118.049896 8199.435547 121.004448 2202.747314 130.049988 7402.211914 131.033844 15558.90918 134.080994 5026.086426 140.070435 4488.527832 142.026077 10723.457031 144.065536 2622.69751 145.133957 3142.285889 148.060089 10106.884766 151.07518 4141.3125 152.091522 9321.920898 158.0811 10031.380859 160.060104 3850.64917 168.066086 3237.719727 176.091263 22278.929688 186.076294 8092.557129 194.101929 9589.408203 204.086426 49617.175781 209.203522 2146.087158 217.951736 4865.362793 218.102081 12883.036133 222.096817 114768.945312 235.96228 2352.764404 236.112427 67178.890625 240.10733 17457.449219 264.107513 32810.601562 266.567841 2295.853516 282.117828 316553.53125 282.225433 16204.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016344099 PEPMASS=304.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO8/c1-5(13)19-4-6(10(17)18)11-2-7(14)9(16)8(15)3-12/h6-9,11-12,14-16H,2-4H2,1H3,(H,17,18)/t6-,7-,8+,9-/m0/s1 INCHIAUX=ACUQCZXQARFUBN-MAUMQABQSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344099 SCANS=1072 51.551689 5091.855469 58.065819 16127.410156 59.35862 4987.634277 76.023819 9308.050781 83.011292 17738.044922 90.977173 63394.484375 92.552353 29776.203125 94.075417 5542.124512 104.992599 54606.363281 113.021492 9607.65332 114.870468 6848.001953 126.052773 12685.462891 134.081253 32196.185547 138.05098 7077.293457 139.036499 80440.195312 141.015976 7256.474121 143.031372 167724.25 152.068787 6242.680664 153.01532 7674.289062 157.047119 10170.920898 158.964462 16136.230469 160.09697 45942.460938 164.067993 7369.162109 172.979172 94868.851562 174.073563 28824.431641 178.094208 3795.124268 178.107101 262410.71875 182.079285 11495.373047 198.073715 21167.720703 200.08902 607271.125 202.107788 8756.222656 211.576584 6843.565918 212.088409 10520.411133 214.069443 13276.525391 216.083755 165868.953125 222.097565 26131.681641 224.088898 56227.078125 226.068039 26885.980469 236.094254 7328.533203 240.966827 18370.833984 242.099365 214089.484375 244.078659 603887.75 256.078613 198031.9375 258.094086 7509.587402 260.110168 17506.771484 262.08783 8373.795898 263.110931 231207.546875 268.078949 29406.847656 274.088959 69182.367188 286.089142 1330914.5 293.119537 7051.233398 304.02713 30190.71875 304.09964 5155932.0 304.173279 31973.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016344100 PEPMASS=272.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C13H21NO5/c15-8-12(18)13(19)11(17)7-14-6-10(16)9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10?,11-,12+,13-/m0/s1 INCHIAUX=BOFKDKPWMFKLHA-WVMKXHBISA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344100 SCANS=1073 52.52002 51706.132812 52.910629 47500.507812 53.396759 46466.820312 56.050209 51703.109375 57.034222 211529.40625 60.045029 200577.78125 61.029282 140787.515625 63.533279 62464.003906 68.050117 148981.875 69.034233 976788.125 70.065933 89393.453125 71.013527 70528.101562 73.029091 143485.125 80.049713 70929.101562 81.033951 241637.6875 87.044312 72438.679688 91.054779 229007.890625 92.341148 65654.617188 92.550194 63562.480469 97.685204 58180.886719 98.060417 960747.8125 99.044456 1252261.875 105.070129 2195153.0 105.077057 144372.484375 115.054932 108436.609375 116.070641 824404.125 117.055138 316451.125 117.069794 253917.84375 117.947083 57477.035156 118.065689 104028.59375 119.073067 181445.09375 120.068367 75651.882812 120.080833 5312261.5 129.069702 306382.71875 130.065292 327657.875 131.072891 57751.699219 132.080673 4931606.5 133.065948 84514.34375 134.080948 4299751.0 134.096207 8946458.0 135.053604 57343.289062 143.08522 78675.101562 144.080917 387832.0 144.840881 63425.410156 146.096207 629769.0 148.587021 59388.730469 155.085342 105140.0625 156.080475 272581.78125 158.096069 230375.375 162.091202 401991.6875 164.106476 146328.5 170.095551 157887.515625 172.111618 69285.0 176.107056 141949.59375 182.096207 205173.0625 192.100479 136424.125 200.106812 391739.0625 206.117691 128335.382812 218.117264 883665.375 236.127548 6793706.5 254.083817 210835.9375 254.138138 37162276.0 254.181 157613.859375 254.193787 256613.25 272.088104 238984.265625 272.148621 36495480.0 272.196136 128421.492188 272.210114 251529.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H18NO8P/c9-4-6(11)7(12)5(10)3-8-1-2-16-17(13,14)15/h5-12H,1-4H2,(H2,13,14,15)/t5-,6+,7-/m0/s1 INCHIAUX=YLZIYXWGQDMXKO-XVMARJQXSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344101 SCANS=1074 53.694069 16172.138672 54.819679 16827.177734 56.05032 240381.6875 56.733051 18219.103516 57.034359 71664.195312 58.065929 49395.628906 61.029598 51396.097656 68.050171 18611.970703 69.01992 48515.949219 69.034081 225603.21875 70.06572 60941.441406 71.997551 21474.265625 73.029137 57236.371094 74.060677 272385.21875 81.034142 107134.265625 82.065666 28784.150391 86.060539 360529.90625 87.044456 70904.273438 87.098099 19111.1875 88.076012 54502.914062 92.548477 50914.195312 92.554413 54511.148438 94.065437 55714.511719 96.0812 42038.050781 98.060661 125916.867188 99.044373 294803.4375 100.075829 60922.417969 106.065643 30358.015625 112.075783 108523.859375 114.090912 46113.949219 116.070763 84473.085938 117.054626 114292.21875 120.282997 21633.333984 124.075684 301467.75 130.085846 46852.289062 134.08078 48150.390625 135.065201 55157.085938 142.026474 57690.421875 142.086151 489870.5 153.386383 21514.246094 154.026276 76069.257812 157.677444 23286.759766 160.086395 48774.699219 160.096558 2359360.5 178.03688 27254.855469 178.056763 35944.9375 178.074997 202058.3125 178.107132 32241018.0 178.14006 229374.203125 178.168503 28712.009766 178.174255 25806.267578 180.181015 24305.150391 196.118027 71211.570312 258.074005 50991.722656 276.003235 48700.191406 276.021362 143831.09375 276.034393 115023.109375 276.083771 19707220.0 276.134033 93574.203125 276.146179 134306.203125 276.164032 45427.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016344102 PEPMASS=298.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H18NO8P/c9-4-6(11)7(12)5(10)3-8-1-2-16-17(13,14)15/h5-12H,1-4H2,(H2,13,14,15)/t5-,6+,7-/m0/s1 INCHIAUX=YLZIYXWGQDMXKO-XVMARJQXSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344102 SCANS=1075 50.021622 6628.863281 50.81546 2662.342773 56.05035 5411.623047 59.674801 3258.349365 67.305573 3064.819336 74.060532 3676.480469 74.5149 5148.154785 81.033974 18948.076172 86.060364 6678.448242 92.551971 26970.316406 92.980972 3273.824463 99.044228 4364.450684 100.075737 5717.491211 101.079132 3878.726318 102.144737 3299.990234 107.806999 3065.614746 109.893593 3011.19458 111.819054 3163.732666 117.054619 3748.061523 120.966164 68711.007812 121.728851 3537.051025 124.076172 6403.652832 128.070496 13915.152344 129.073898 14006.37207 132.080566 3185.98291 142.085785 8576.205078 143.031158 11820.714844 152.091507 13499.605469 153.094788 13291.551758 157.046814 10338.895508 160.096481 44148.820312 178.107193 794330.875 182.079437 3384.929932 196.117767 15916.037109 200.007431 4405.149414 200.039902 6817.768555 200.050888 21934.078125 200.058365 19667.611328 200.089096 2832252.25 200.119904 15002.4375 200.127747 19293.746094 218.099686 137107.265625 265.424652 3793.0354 280.055298 32176.363281 280.15799 14082.154297 297.995422 16020.636719 298.065765 2377420.25 298.13739 13813.25293 298.167603 143144.9375 298.34613 10124.473633 299.903351 3716.884033 END IONS BEGIN IONS TITLE=CCMSLIB00016344103 PEPMASS=320.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18NO10P/c10-2-6(12)7(13)5(11)1-9-4(8(14)15)3-19-20(16,17)18/h4-7,9-13H,1-3H2,(H,14,15)(H2,16,17,18)/t4-,5-,6+,7-/m0/s1 INCHIAUX=UOAIMBDXXQHYOU-YTLHQDLWSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344103 SCANS=1076 50.93 9065.736328 55.018902 11606.295898 55.52322 30281.154297 56.050331 24349.865234 57.034359 67564.515625 60.04504 20713.609375 61.026699 12803.366211 61.029449 25483.123047 67.05468 11378.28125 68.050102 27583.224609 69.030861 12388.152344 69.034203 177324.1875 70.029503 14048.4375 70.065857 10910.863281 71.013344 14221.168945 71.049797 25040.919922 72.045151 55109.652344 73.029083 50330.679688 74.060501 29218.380859 80.01725 10432.979492 80.049927 23124.701172 81.03389 41752.695312 82.065628 17292.191406 83.049652 13684.769531 84.044884 56996.785156 85.028831 14633.000977 86.060471 31843.273438 87.044701 15974.895508 88.039803 799173.125 88.044472 10567.282227 92.552673 67355.25 94.065331 33832.144531 96.04464 41619.464844 98.060593 59774.230469 99.044479 265707.9375 100.03334 23750.958984 100.03965 411591.8125 101.059914 14131.891602 102.055237 143380.921875 103.039177 88084.203125 110.060387 18922.892578 112.075783 30567.777344 114.055267 93401.765625 116.070473 53946.910156 117.054626 109447.398438 118.049629 34271.070312 122.060249 53111.898438 124.075577 21856.138672 128.070267 33268.535156 130.049698 78406.492188 130.085922 18942.203125 132.065063 37687.613281 134.080856 39483.878906 135.064987 41560.839844 140.070633 100568.390625 142.049683 43744.625 142.0858 23182.84375 144.065598 91912.859375 146.080566 15390.546875 148.096603 14251.709961 150.054779 14477.113281 154.026474 23383.794922 156.064835 27012.964844 158.080902 488843.15625 158.094467 14432.446289 160.096649 98248.789062 168.065384 98852.453125 174.076553 16761.785156 176.075821 22044.097656 176.091476 488514.03125 176.104721 10835.056641 184.900452 13216.818359 186.014679 21854.945312 186.075912 353429.53125 194.102112 32415.978516 199.451233 12011.262695 204.086395 1550158.125 222.012772 18396.121094 222.038986 31018.558594 222.051697 93545.523438 222.060745 79139.4375 222.096863 13956125.0 222.132767 75097.421875 222.141983 107245.273438 222.154846 32169.306641 222.167252 19030.117188 222.192642 15631.678711 224.350418 11372.102539 274.067932 103051.851562 313.549042 13594.360352 319.995575 22662.275391 320.073486 4082261.5 320.15213 33627.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016344104 PEPMASS=342.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18NO10P/c10-2-6(12)7(13)5(11)1-9-4(8(14)15)3-19-20(16,17)18/h4-7,9-13H,1-3H2,(H,14,15)(H2,16,17,18)/t4-,5-,6+,7-/m0/s1 INCHIAUX=UOAIMBDXXQHYOU-YTLHQDLWSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344104 SCANS=1077 50.775021 1723.157104 58.065781 2473.337646 62.898548 1841.925415 81.033813 4361.297363 92.549294 2363.578857 104.301163 1933.257812 120.966072 20494.574219 133.033905 2361.299805 143.031342 26096.693359 153.286743 2690.547363 178.106812 6621.375 200.069962 3508.432129 200.089096 117690.742188 216.084015 32359.337891 222.09758 11645.40918 244.078674 179819.21875 262.089355 9270.204102 269.067322 2760.057617 307.262573 3371.609375 310.256195 2280.745361 325.309845 5045.992188 342.055145 115974.3125 342.097748 3707.350586 END IONS BEGIN IONS TITLE=CCMSLIB00016344105 PEPMASS=334.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20NO10P/c1-4(20-21(17,18)19)7(9(15)16)10-2-5(12)8(14)6(13)3-11/h4-8,10-14H,2-3H2,1H3,(H,15,16)(H2,17,18,19)/t4-,5+,6-,7+,8+/m1/s1 INCHIAUX=HJSQNONLNYIQSS-OMKQZNDVSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344105 SCANS=1078 66.372513 1856.669922 69.034393 2960.31665 87.044456 2991.800537 89.202316 1978.083008 92.549316 2297.867188 96.044121 2150.555664 99.044113 7424.385254 102.055183 24929.902344 112.696587 2075.978027 114.055229 11092.046875 116.070427 3419.429688 144.065414 7230.51123 158.080856 10171.522461 165.994263 2333.057373 176.091385 6309.296875 177.889526 2797.785645 178.276779 2757.382324 182.080994 4249.364746 200.09259 4447.541016 218.101898 22112.408203 236.112457 315725.21875 249.094833 4342.012207 266.059265 7198.378418 271.076965 25125.191406 291.141937 4311.155273 302.138428 3787.052002 316.299042 5436.482422 317.120819 10116.228516 334.049103 5026.814453 334.088837 83864.5 334.167175 57907.417969 334.267212 6784.289551 334.309204 10065.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016344106 PEPMASS=334.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20NO10P/c1-4(20-21(17,18)19)7(9(15)16)10-2-5(12)8(14)6(13)3-11/h4-8,10-14H,2-3H2,1H3,(H,15,16)(H2,17,18,19)/t4-,5+,6-,7+,8+/m1/s1 INCHIAUX=HJSQNONLNYIQSS-OMKQZNDVSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344106 SCANS=1079 55.817669 2998.416504 56.028679 2813.463379 56.05027 14745.995117 57.034489 8020.979492 58.065842 5510.450195 58.608459 2850.953613 59.027012 9338.013672 59.02972 3342.372314 61.029381 5412.016113 68.050034 9008.071289 69.034271 28860.310547 70.065933 39542.585938 72.045013 4747.02832 72.081451 3849.835205 73.029297 3723.039551 74.060738 16016.128906 75.9235 2967.195557 77.582298 2920.900391 78.309532 3438.757324 81.033943 12886.72168 82.065536 9556.922852 84.045036 4029.697754 86.055511 3835.767822 86.060608 89351.742188 87.044647 7209.441406 88.039719 11525.30957 91.513718 3351.725586 92.551529 17331.386719 98.060364 39318.847656 99.044411 49455.894531 100.075867 10472.185547 101.060944 3290.685303 102.05529 116943.992188 103.039139 11064.011719 104.070953 5864.516113 110.060127 12217.683594 112.07576 24040.46875 114.055107 81347.601562 115.062843 9700.297852 116.070732 62625.789062 117.054611 15260.039062 120.06575 3478.833008 124.075493 5855.446289 126.054588 4586.258789 126.090591 3773.045166 128.070511 17596.058594 129.328888 3548.901855 130.085815 8448.373047 132.06543 47502.882812 134.080978 41111.125 136.075546 15797.291016 138.09082 4179.665039 142.086075 6127.571777 144.065369 27482.894531 144.102036 4332.722168 146.081009 26133.244141 154.086365 32345.996094 156.065369 17405.986328 156.101578 8518.456055 162.076111 8616.283203 164.070953 5434.725586 170.080917 12021.469727 172.096573 193214.796875 172.111938 4958.361816 174.075592 7592.589355 174.112305 12784.31543 182.0811 9121.929688 190.107147 677181.75 192.08638 11643.549805 192.123459 23290.048828 200.091537 41378.265625 208.118729 5782.61084 217.421509 3900.300537 218.080688 8456.467773 218.10202 198129.421875 236.035141 4662.182617 236.048904 8244.455078 236.063232 29100.4375 236.072891 21702.0625 236.112488 3763667.25 236.151871 20781.285156 236.162125 25978.355469 236.175858 8955.46582 236.204483 4900.123535 288.084351 6222.493164 316.297913 8624.860352 334.089111 667888.1875 334.310364 8971.658203 END IONS BEGIN IONS TITLE=CCMSLIB00016344107 PEPMASS=356.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20NO10P/c1-4(20-21(17,18)19)7(9(15)16)10-2-5(12)8(14)6(13)3-11/h4-8,10-14H,2-3H2,1H3,(H,15,16)(H2,17,18,19)/t4-,5+,6-,7+,8+/m1/s1 INCHIAUX=HJSQNONLNYIQSS-OMKQZNDVSA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344107 SCANS=1080 50.759979 1818.567627 56.58197 2483.272949 64.522743 2137.27417 66.564423 2233.921875 72.081497 16251.061523 83.010643 6783.733887 86.060249 4743.999023 88.039749 2754.414307 89.016373 2191.476318 92.550003 7742.191895 92.555206 2558.031738 95.010811 5705.944824 98.060181 2954.491211 99.04409 3227.431885 102.054871 4047.618652 109.100899 3004.857666 109.881264 2491.620117 113.02121 12515.064453 114.054932 3243.848389 116.070961 2540.776611 120.966217 20425.433594 124.073128 11168.299805 132.306366 2573.862549 132.871948 2449.880859 134.080597 6413.923828 137.020401 5498.73584 141.01535 2788.719727 143.031342 177243.734375 143.040268 2311.80249 157.047272 17560.642578 172.095871 7782.038086 190.107254 27224.869141 192.123001 13492.901367 204.065491 2954.362061 205.06871 7073.99707 209.085999 3390.572754 212.089111 3142.136475 214.070465 4086.047363 214.104584 176434.125 214.125931 4471.314941 218.101959 6619.453613 230.099548 85946.460938 230.122498 5002.74707 232.078476 7466.276367 236.11232 78872.28125 258.09436 842063.6875 276.104553 31115.634766 310.062469 3598.44458 313.518066 2796.069824 338.062561 3305.627686 339.325684 2794.735596 343.729919 2979.188721 356.070984 487528.71875 356.147369 9620.394531 369.871674 2606.183105 377.035797 2452.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016344108 PEPMASS=396.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H22NO10P/c16-7-12(18)13(19)11(17)6-15-10(14(20)21)5-8-1-3-9(4-2-8)25-26(22,23)24/h1-4,10-13,15-19H,5-7H2,(H,20,21)(H2,22,23,24)/t10-,11-,12+,13-/m0/s1 INCHIAUX=BIKJAIOYCFEKPK-RVMXOQNASA-N PUBMED=ribose_Amine_batch3_P3_D10.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344108 SCANS=1081 55.42445 2012.413208 59.193699 2230.41626 62.135811 1930.582153 69.033981 4178.700195 71.607674 2059.800537 81.033974 9197.318359 92.548889 10067.131836 92.55529 6222.452148 99.044289 7938.390625 116.071007 2926.038086 121.619713 2773.525146 125.984573 2391.892334 130.065567 2568.018311 134.081116 13017.546875 166.342361 2905.278076 187.015289 5559.227051 199.015533 15011.745117 201.031036 8460.816406 216.041641 107298.664062 217.02597 8889.489258 228.041489 85063.171875 230.057159 23823.414062 236.210739 2349.551758 242.0578 12078.785156 245.02121 6103.303711 258.052368 10238.744141 260.833069 2650.795166 262.047272 28164.492188 266.057678 4771.680664 270.135986 3610.719971 274.046906 27834.974609 280.057861 3312.894287 296.067474 8509.899414 304.058258 9926.322266 314.077728 18813.419922 332.088654 101813.304688 342.074219 8026.59668 350.055786 5325.395996 350.099365 128425.96875 353.973999 2913.101807 354.983154 2774.539062 360.082733 7889.53418 378.093658 42766.113281 396.104675 417541.34375 396.456085 7024.397949 END IONS BEGIN IONS TITLE=CCMSLIB00016344109 PEPMASS=212.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCS INCHI=InChI=1S/C7H17NO4S/c9-4-6(11)7(12)5(10)3-8-1-2-13/h5-13H,1-4H2/t5-,6+,7-/m0/s1 INCHIAUX=MUILOWFDIKAKTP-XVMARJQXSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344109 SCANS=1082 50.569382 2382.226074 53.023029 3199.403564 56.050381 4772.129395 57.034389 15105.325195 60.045151 13329.30957 61.011471 67951.335938 61.02935 5287.316895 64.092056 3414.111572 65.852707 2936.374023 68.05011 5295.299316 69.034286 38590.488281 70.065811 2940.637939 71.982811 55250.757812 73.029121 8780.258789 76.075943 3834.330078 78.037811 11498.108398 81.070457 7493.519043 86.010696 5106.993164 86.015457 64799.574219 90.037804 22620.892578 92.548683 8048.852539 92.554947 8749.710938 97.52935 3869.430664 98.060654 33135.777344 99.03801 3524.835693 99.044472 61668.03125 100.012306 2581.086426 102.037697 5917.436035 104.033432 7888.92627 104.053108 5101.158691 106.503372 2818.664551 114.127907 4693.20166 116.070824 48040.828125 117.055 21619.064453 117.414818 3270.101318 134.081146 358128.5 134.089127 5789.660156 135.065536 18956.6875 140.052307 3304.977051 152.091644 622792.125 164.887787 2890.806641 173.164658 3782.740723 176.074829 5363.847656 178.107269 8736.6875 194.084488 102679.007812 212.053192 14430.961914 212.094925 2209140.75 212.127197 6742.871582 212.138123 31542.289062 212.158875 4794.849121 END IONS BEGIN IONS TITLE=CCMSLIB00016344110 PEPMASS=234.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCS INCHI=InChI=1S/C7H17NO4S/c9-4-6(11)7(12)5(10)3-8-1-2-13/h5-13H,1-4H2/t5-,6+,7-/m0/s1 INCHIAUX=MUILOWFDIKAKTP-XVMARJQXSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344110 SCANS=1083 50.417049 1669.772339 52.026951 1901.252319 53.267502 1544.374023 56.37196 1636.106567 58.518459 2824.328857 69.019897 1879.07605 92.550697 9128.658203 95.773216 1918.96167 105.070633 2490.018066 113.021111 20884.4375 113.686607 1987.245483 114.024384 2468.981934 115.025177 2124.71875 142.030106 2815.933838 144.025497 22474.730469 157.047241 6676.511719 174.074127 12684.96582 195.1465 5720.979492 218.595734 2375.070312 234.014633 2499.376465 234.076874 1761364.375 234.115128 9263.852539 234.125427 9565.254883 234.140701 4717.624023 234.220917 3282.183838 END IONS BEGIN IONS TITLE=CCMSLIB00016344111 PEPMASS=375.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_ribose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O8S2/c12-5(10(18)19)3-22-23-4-6(11(20)21)13-1-7(15)9(17)8(16)2-14/h5-9,13-17H,1-4,12H2,(H,18,19)(H,20,21)/t5?,6-,7-,8+,9-/m0/s1 INCHIAUX=NIGCJJGQKJHAJE-IVORRVBJSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344111 SCANS=1084 61.206249 1823.480591 92.550407 2403.424561 95.054848 2006.301514 96.488274 2381.011719 103.496857 2206.381104 120.011307 7159.562012 132.011124 4831.727051 151.982986 5238.410156 152.091476 10428.099609 190.054535 2907.879639 190.070984 3524.972412 208.063141 9367.080078 208.080948 3781.289307 213.06459 2519.287842 222.097366 10904.793945 236.058563 7158.182617 254.068832 105246.484375 269.300903 2430.232178 288.057556 5635.596191 306.975494 8275.300781 375.040375 3799.327393 375.08847 64627.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016344112 PEPMASS=375.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_ribose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O8S2/c12-5(10(18)19)3-22-23-4-6(11(20)21)13-1-7(15)9(17)8(16)2-14/h5-9,13-17H,1-4,12H2,(H,18,19)(H,20,21)/t5-,6?,7-,8+,9-/m0/s1 INCHIAUX=NIGCJJGQKJHAJE-MRLKFJTOSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344112 SCANS=1085 61.206249 1823.480591 92.550407 2403.424561 95.054848 2006.301514 96.488274 2381.011719 103.496857 2206.381104 120.011307 7159.562012 132.011124 4831.727051 151.982986 5238.410156 152.091476 10428.099609 190.054535 2907.879639 190.070984 3524.972412 208.063141 9367.080078 208.080948 3781.289307 213.06459 2519.287842 222.097366 10904.793945 236.058563 7158.182617 254.068832 105246.484375 269.300903 2430.232178 288.057556 5635.596191 306.975494 8275.300781 375.040375 3799.327393 375.08847 64627.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016344113 PEPMASS=209.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20N2O4/c9-2-1-3-10-4-6(12)8(14)7(13)5-11/h6-8,10-14H,1-5,9H2/t6-,7+,8-/m0/s1 INCHIAUX=AOAIGGACZYVAEK-RNJXMRFFSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344113 SCANS=1086 50.41766 3470.488037 52.28688 2691.898193 54.15852 2856.820068 54.17495 2618.670898 58.06601 52551.753906 61.306149 3194.094238 70.06591 7549.407715 84.960182 7337.13623 90.445602 3129.262695 92.548843 9629.755859 92.554848 7189.022461 99.044159 5889.38623 102.551613 3276.262939 130.086105 3900.262451 134.080994 12299.667969 146.08078 7599.639648 152.091583 99223.601562 164.09169 15630.195312 174.112289 129677.695312 191.138779 25021.228516 192.122833 780565.75 209.108032 15538.125977 209.149414 2239567.75 209.181305 11220.762695 209.190918 13984.908203 END IONS BEGIN IONS TITLE=CCMSLIB00016344114 PEPMASS=209.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20N2O4/c9-2-1-3-10-4-6(12)8(14)7(13)5-11/h6-8,10-14H,1-5,9H2/t6-,7+,8-/m0/s1 INCHIAUX=AOAIGGACZYVAEK-RNJXMRFFSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344114 SCANS=1087 50.753571 1621.630737 58.06601 20990.369141 63.908058 1904.628418 69.033882 2021.023315 70.065514 4419.76123 80.221077 1843.796265 84.959801 2086.954346 85.113213 2116.577393 87.092072 2356.317627 92.548897 5407.921875 92.555183 5311.058105 96.068481 2624.540527 99.044319 3059.62085 120.081047 2919.591797 132.084076 2539.650879 134.080765 3657.532471 146.081223 2777.854004 148.074478 3136.684326 151.074234 2074.148193 152.091568 34402.320312 153.065643 3608.333008 164.09137 6719.772461 164.106461 4778.838379 166.123749 2227.858887 174.11235 58249.582031 174.127548 2588.713623 182.146606 2348.677734 191.138733 8830.591797 192.122803 316830.1875 209.106995 8812.103516 209.149384 954683.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344115 PEPMASS=337.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_ribose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O)NC INCHI=InChI=1S/C13H28N4O6/c1-14-13(15-2)16-5-3-4-8(12(22)23)17-6-9(19)11(21)10(20)7-18/h8-11,17-21H,3-7H2,1-2H3,(H,22,23)(H2,14,15,16)/t8-,9-,10+,11-/m0/s1 INCHIAUX=XZFJPCNHKYETBX-MMWGEVLESA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344115 SCANS=1088 75.022881 2826.964844 75.026993 53557.9375 92.053238 17684.986328 97.488747 2207.008057 99.229897 2449.729492 101.920433 2187.922607 121.442451 2189.268311 129.745377 2210.638184 167.667404 2098.636475 174.170425 2135.814941 207.132996 15253.65918 317.075256 2407.273438 337.17038 2579.514648 END IONS BEGIN IONS TITLE=CCMSLIB00016344116 PEPMASS=337.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_ribose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H28N4O6/c1-15-13(16-5-3-4-8(14)12(22)23)17(2)6-9(19)11(21)10(20)7-18/h8-11,18-21H,3-7,14H2,1-2H3,(H,15,16)(H,22,23)/t8-,9-,10+,11-/m0/s1 INCHIAUX=ISGAOVYKWWZIKV-MMWGEVLESA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344116 SCANS=1089 75.022881 2826.964844 75.026993 53557.9375 92.053238 17684.986328 97.488747 2207.008057 99.229897 2449.729492 101.920433 2187.922607 121.442451 2189.268311 129.745377 2210.638184 167.667404 2098.636475 174.170425 2135.814941 207.132996 15253.65918 317.075256 2407.273438 337.17038 2579.514648 END IONS BEGIN IONS TITLE=CCMSLIB00016344117 PEPMASS=385.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O9S/c16-4-9(18)11(20)8(17)3-14-6(12(21)22)1-2-10(19)15-7(5-25)13(23)24/h6-9,11,14,16-18,20,25H,1-5H2,(H,15,19)(H,21,22)(H,23,24)/t6-,7-,8-,9+,11-/m0/s1 INCHIAUX=MZMDHMQXAVQSEC-HQCZOREISA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344117 SCANS=1090 52.337669 2452.695312 57.851589 2285.150635 63.737049 2351.664795 69.034149 8319.616211 70.572632 2470.340088 70.633301 2291.112305 72.955872 2683.421875 74.727531 2782.373291 81.034203 24446.927734 84.045052 38179.585938 85.029022 4211.883789 86.060608 6350.37207 92.549217 6038.870117 92.554947 5184.296387 96.04493 9917.755859 97.028664 3603.051758 98.060463 31776.298828 99.044212 16387.052734 102.055206 6071.143555 104.219414 2639.30542 105.000793 5555.851562 114.055222 46205.863281 122.0271 12611.765625 126.055054 9057.423828 128.070206 4124.855957 130.049881 201025.796875 134.026184 3163.696533 134.081009 16385.751953 136.07579 9595.469727 140.070435 5101.694824 142.032455 55350.105469 142.049744 126234.585938 142.058838 2418.498047 145.274963 2853.740723 152.091629 90127.0625 156.065216 3000.387207 164.070709 20440.916016 170.026764 3516.878906 170.081558 3082.070312 172.059982 13475.174805 172.096039 3330.657959 182.0811 52639.894531 186.076004 8135.092285 188.037415 138530.390625 190.107086 6250.778809 200.091614 56200.789062 210.075806 33174.003906 216.032883 12293.033203 218.102234 50287.902344 228.08757 14896.25 234.042816 212376.0 236.112625 35268.691406 241.747025 3057.990234 246.096848 278432.53125 251.069565 3546.165771 264.085876 3215.970947 264.107422 174379.09375 282.118164 8121.497559 299.00531 4784.318359 317.015106 40528.65625 323.140228 2853.505371 338.99649 5841.501465 339.121521 28955.632812 367.117126 8655.231445 371.549561 2816.53833 385.126953 595053.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344118 PEPMASS=407.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H24N2O9S/c16-4-9(18)11(20)8(17)3-14-6(12(21)22)1-2-10(19)15-7(5-25)13(23)24/h6-9,11,14,16-18,20,25H,1-5H2,(H,15,19)(H,21,22)(H,23,24)/t6-,7-,8-,9+,11-/m0/s1 INCHIAUX=MZMDHMQXAVQSEC-HQCZOREISA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344118 SCANS=1091 51.43298 2112.450439 54.2295 2339.857422 74.450798 2388.981445 86.691277 2313.925293 92.551353 6475.709473 146.545502 2942.620605 174.073456 4473.45459 234.713394 2353.479736 256.023224 4088.411133 258.094238 5343.964844 268.079193 12251.688477 286.055328 3382.529297 286.089203 174442.40625 286.12207 4536.29541 304.098969 3827.764893 310.355194 2398.053955 325.350433 2778.421875 389.100494 2603.072998 407.108978 161131.59375 417.779388 3078.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016344119 PEPMASS=260.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H21N3O4/c1-14(3-2-8-4-12-7-13-8)5-9(16)11(18)10(17)6-15/h4,7,9-11,15-18H,2-3,5-6H2,1H3,(H,12,13)/t9-,10+,11-/m0/s1 INCHIAUX=WEIONWCGLPOFJB-AXFHLTTASA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344119 SCANS=1092 51.815971 42516.292969 54.362148 38864.824219 65.03936 86876.023438 81.214432 49082.773438 81.460823 44627.898438 81.786049 43078.890625 92.550873 177668.671875 96.069229 60745.589844 97.0765 5054426.5 97.081787 49919.785156 99.924423 46610.3125 109.068657 91787.78125 109.076347 3410501.5 109.082558 55648.203125 109.084122 110139.414062 112.295891 42466.386719 126.10257 602919.5 138.10257 598987.25 144.108032 49409.933594 146.081253 283988.625 152.117889 258729.484375 163.001434 49113.828125 164.091751 709506.1875 176.117477 60598.527344 188.117966 150999.59375 238.873978 46816.972656 242.149811 670545.125 260.08786 61583.816406 260.103088 191228.921875 260.160248 34349316.0 260.217987 232542.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016344120 PEPMASS=282.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H21N3O4/c1-14(3-2-8-4-12-7-13-8)5-9(16)11(18)10(17)6-15/h4,7,9-11,15-18H,2-3,5-6H2,1H3,(H,12,13)/t9-,10+,11-/m0/s1 INCHIAUX=WEIONWCGLPOFJB-AXFHLTTASA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344120 SCANS=1093 60.974312 24193.544922 66.704758 24044.371094 70.329224 25457.972656 70.53511 54354.082031 92.552872 92523.15625 101.878357 27956.792969 103.34446 35541.304688 148.084732 203984.3125 157.046432 32335.150391 161.215469 27868.216797 177.421432 26210.736328 214.056122 2148706.5 272.89859 31849.712891 282.077728 134732.390625 282.090424 104978.671875 282.142059 17811264.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344121 PEPMASS=304.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H21N3O6/c1-15-6-13-3-7(15)2-8(12(20)21)14-4-9(17)11(19)10(18)5-16/h3,6,8-11,14,16-19H,2,4-5H2,1H3,(H,20,21)/t8-,9-,10+,11-/m0/s1 INCHIAUX=XITJNFXQGRMFQZ-MMWGEVLESA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344121 SCANS=1094 59.229439 1819.516235 66.116226 1670.216187 69.221619 1863.477539 88.039886 2324.793945 90.976952 3843.98291 92.550079 14245.402344 96.068649 3112.959473 97.070312 3567.974609 97.076477 80291.140625 109.076363 20756.929688 123.170662 1873.751709 124.087379 2593.719971 146.080124 2931.071045 153.065643 10993.217773 164.091492 23737.539062 201.385452 2117.073486 223.204956 2319.464355 232.716705 2446.619141 233.652817 1965.407837 260.160858 10156.597656 304.149414 137827.6875 304.26535 4706.145508 END IONS BEGIN IONS TITLE=CCMSLIB00016344122 PEPMASS=226.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H19NO4S/c1-14-3-2-9-4-6(11)8(13)7(12)5-10/h6-13H,2-5H2,1H3/t6-,7+,8-/m0/s1 INCHIAUX=AVIXCSIDAYCMKK-RNJXMRFFSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344122 SCANS=1095 50.65741 3642.559814 50.86948 3217.173096 58.932751 3300.970703 60.547668 3097.547119 63.937519 3916.561768 65.235207 4095.800049 68.984573 4122.525879 75.018303 7816.625 75.027023 1281547.625 92.549812 5868.74707 94.881569 4228.525879 117.980217 5549.902832 119.802063 3952.644775 148.097046 28956.525391 161.969849 7474.194824 166.107147 54413.226562 172.436981 4127.458984 173.919708 4325.619141 174.824646 4318.453125 178.106461 7864.823242 208.099762 12538.192383 226.110474 1338540.375 226.172012 12895.194336 226.191956 9196.838867 END IONS BEGIN IONS TITLE=CCMSLIB00016344123 PEPMASS=265.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H24N2O5/c1-8(15)13-5-3-2-4-12-6-9(16)11(18)10(17)7-14/h9-12,14,16-18H,2-7H2,1H3,(H,13,15)/t9-,10+,11-/m0/s1 INCHIAUX=MRAVVJNNFDSZAX-AXFHLTTASA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344123 SCANS=1096 50.982449 21973.53125 61.362671 19800.410156 66.293327 37423.796875 72.04512 158235.90625 72.081528 283415.9375 79.813873 18579.513672 84.081528 129342.289062 92.550743 34337.90625 98.096603 56812.261719 99.044502 44896.386719 114.091614 3194577.0 114.09996 55205.125 129.589752 22234.611328 131.117874 241865.390625 131.406387 22021.439453 134.081131 133437.1875 134.096741 81743.664062 137.532715 22030.806641 143.117691 310677.09375 152.091599 220104.171875 157.134521 27253.126953 170.11647 35238.449219 172.644775 24544.876953 173.129013 32158.873047 181.133408 37327.96875 188.128372 275493.03125 201.988724 33262.632812 206.138382 468174.25 211.144409 24753.962891 247.164764 639840.4375 265.117004 115777.78125 265.128387 85391.976562 265.175507 14977564.0 265.222198 76188.695312 265.234619 106426.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016344124 PEPMASS=210.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H19NO5/c10-3-1-2-9-4-6(12)8(14)7(13)5-11/h6-14H,1-5H2/t6-,7+,8-/m0/s1 INCHIAUX=SEOCPAWWKWGQFD-RNJXMRFFSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344124 SCANS=1097 52.532909 1875.861328 53.549938 1580.886353 54.4338 1572.462769 57.034241 2149.367432 58.065819 6638.174316 61.029228 2235.515869 69.034073 7497.651855 73.029282 2386.641113 75.026833 7982.961426 76.076492 20238.099609 81.034073 6354.734375 84.081284 2417.706299 88.07618 17302.714844 92.549606 4729.82959 94.773422 2243.346191 98.783234 1856.439331 99.044617 13636.462891 100.076134 2683.393799 102.037338 2472.39624 102.091591 7574.786621 114.091797 5271.507324 114.127731 6776.980957 117.054657 2857.223877 118.086258 8781.827148 126.091476 2578.344727 130.086243 8276.069336 146.081177 3624.741943 153.065872 9038.959961 156.101929 4640.054688 157.035278 1912.277466 164.107101 3270.410156 165.053848 2599.431396 174.112122 14838.393555 192.122849 172037.484375 210.080704 2750.016602 210.133392 1443482.125 210.175278 6986.773926 210.196411 24436.011719 210.214828 1893.241333 END IONS BEGIN IONS TITLE=CCMSLIB00016344125 PEPMASS=223.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N2O4/c10-3-1-2-4-11-5-7(13)9(15)8(14)6-12/h7-9,11-15H,1-6,10H2/t7-,8+,9-/m0/s1 INCHIAUX=XYICPYSLGWRWQF-YIZRAAEISA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344125 SCANS=1098 64.737396 1680.077759 87.092087 3632.288574 92.551727 2638.963135 101.107536 3802.648682 130.453476 1796.117188 131.081299 1608.546753 148.07486 3985.726074 149.092117 14370.735352 150.901199 1977.447021 167.088638 3877.785889 167.102386 49861.910156 167.765244 2125.671875 178.0858 3466.297363 179.162491 1918.179565 205.15387 2488.356934 223.164948 125746.570312 223.198975 3063.961914 END IONS BEGIN IONS TITLE=CCMSLIB00016344126 PEPMASS=223.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N2O4/c10-3-1-2-4-11-5-7(13)9(15)8(14)6-12/h7-9,11-15H,1-6,10H2/t7-,8+,9-/m0/s1 INCHIAUX=XYICPYSLGWRWQF-YIZRAAEISA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344126 SCANS=1099 70.470772 1524.422607 87.09185 2847.871094 92.552299 1962.848022 96.494759 1612.0802 101.107559 3392.481201 149.092026 12010.932617 167.102402 38991.992188 175.759201 1959.567383 178.086243 5180.253418 188.888809 1943.279297 223.143097 3289.57251 223.164902 79153.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344127 PEPMASS=223.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N2O4/c10-3-1-2-4-11-5-7(13)9(15)8(14)6-12/h7-9,11-15H,1-6,10H2/t7-,8+,9-/m0/s1 INCHIAUX=XYICPYSLGWRWQF-YIZRAAEISA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344127 SCANS=1100 55.05505 6186.581055 57.03442 2980.744385 59.061199 14453.027344 61.029419 2813.576172 65.602814 2403.233643 68.050209 2094.485107 68.238991 2230.318359 69.034233 4787.90625 70.065887 4208.853516 70.57869 2370.148193 71.049667 2892.351807 71.060997 4707.376953 72.081573 15521.288086 74.097214 3051.604492 75.056084 3574.373779 76.29464 2463.90625 83.049858 4332.97998 83.06086 3911.52417 84.190773 2601.934082 85.164284 2693.874268 86.09687 3338.504883 87.055588 2730.045898 87.087387 4156.184082 87.09227 56577.636719 88.064217 2574.436035 88.100227 2710.788818 89.107819 12627.507812 92.549263 5295.128906 92.554802 5442.37207 95.061073 3839.498291 99.044411 10673.480469 101.060173 14635.980469 101.100883 3685.38501 101.107742 104110.664062 101.112823 1592.342407 103.039253 3668.865234 113.07119 9434.001953 113.107597 5056.537109 113.801712 2913.19043 115.122917 4959.868652 115.468803 3084.327637 131.081543 19362.75 131.118225 6340.149902 134.081604 3308.490479 139.122498 3435.433594 146.099106 2884.757568 149.07988 5875.418945 149.092087 155554.703125 155.171936 3225.720703 161.128952 3220.264404 163.107651 4365.687012 167.102509 530685.0 181.118088 22374.585938 187.14444 7001.294922 205.15477 67311.085938 223.119659 12193.010742 223.128632 8830.445312 223.165009 1804654.875 223.201065 12548.100586 223.210342 12938.841797 END IONS BEGIN IONS TITLE=CCMSLIB00016344128 PEPMASS=223.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_ribose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N2O4/c10-3-1-2-4-11-5-7(13)9(15)8(14)6-12/h7-9,11-15H,1-6,10H2/t7-,8+,9-/m0/s1 INCHIAUX=XYICPYSLGWRWQF-YIZRAAEISA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344128 SCANS=1101 52.535271 8368.411133 58.453152 9284.762695 67.938087 8488.195312 72.08152 1668027.0 75.661507 9502.864258 76.595757 9268.349609 84.081589 40978.222656 88.658272 8347.631836 92.552223 44875.804688 98.060692 9408.731445 98.096878 37229.132812 99.044159 13640.705078 103.047707 10924.085938 114.091766 15732.075195 134.081223 34109.246094 146.589005 10305.542969 152.081848 7908.317383 152.091629 682631.0 168.397049 11139.599609 170.117401 56575.742188 188.127731 274909.0 206.13855 2361769.0 223.164993 2777152.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344129 PEPMASS=296.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO6S/c1-2-3-19-6-7(11(17)18)12-4-8(14)10(16)9(15)5-13/h2,7-10,12-16H,1,3-6H2,(H,17,18)/t7-,8-,9+,10-/m0/s1 INCHIAUX=KCDKIGHLNIENQS-QEYWKRMJSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344129 SCANS=1102 54.307789 1802.722412 58.938721 1899.647949 69.034187 3009.814453 69.102654 1919.579224 73.00724 4764.665039 73.011398 129517.445312 73.014709 1863.840942 79.226807 1827.170776 90.977119 34755.5625 91.980507 14980.734375 92.553703 2446.741211 99.044594 6162.123047 100.02182 3032.197754 109.297997 2171.473389 134.081238 9778.349609 145.031738 408011.1875 146.081406 8275.234375 152.09166 183834.5 158.964142 17687.128906 159.966995 20838.023438 160.034042 2228.633057 164.091888 2881.391113 174.05957 2442.780273 174.075592 5959.452148 208.063736 36694.179688 220.082184 2862.557129 222.097107 4855.405273 227.955338 6132.385254 250.110245 13798.291992 254.069092 14088.969727 272.751801 2507.234131 278.106201 3681.699951 296.115906 353713.875 296.186737 3713.809326 END IONS BEGIN IONS TITLE=CCMSLIB00016344130 PEPMASS=318.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO6S/c1-2-3-19-6-7(11(17)18)12-4-8(14)10(16)9(15)5-13/h2,7-10,12-16H,1,3-6H2,(H,17,18)/t7-,8-,9+,10-/m0/s1 INCHIAUX=KCDKIGHLNIENQS-QEYWKRMJSA-N PUBMED=ribose_Amine_batch5_P5_D10.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344130 SCANS=1103 56.00647 2006.398682 58.41988 1895.497559 58.854721 2103.723877 62.2201 2045.344604 62.979641 2633.230469 62.98259 31138.423828 65.861526 1862.529785 84.798866 1871.817749 92.551819 5602.996582 95.010742 3779.616699 97.076317 20713.390625 102.055351 6959.40332 125.945969 2111.159424 139.018524 5402.031738 155.749573 2238.247559 167.01358 104357.546875 174.073608 117271.132812 174.088928 4805.963379 180.006561 20647.001953 182.001572 102873.28125 201.988449 6430.594727 203.983353 28670.880859 204.170288 2386.176758 222.097626 4522.959961 232.061432 9793.566406 256.103851 5082.647949 271.97168 8440.90332 300.086914 9366.321289 318.097839 417813.375 318.165955 38798.945312 318.284271 3229.82959 END IONS BEGIN IONS TITLE=CCMSLIB00016344131 PEPMASS=270.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO7P/c10-7(11)3-1-2-6(8(12)13)9-4-5-17(14,15)16/h6,9H,1-5H2,(H,10,11)(H,12,13)(H2,14,15,16) INCHIAUX=RMWRRFNQJWMHRY-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344131 SCANS=1104 53.02285 2001.569824 53.65683 1617.652954 54.340561 1686.337891 56.61496 1763.570557 56.908131 1643.211182 57.174999 1774.925415 72.108467 2066.234131 79.899246 1991.608032 92.549911 8028.6875 98.060966 6599.036621 104.223228 1902.812134 109.005096 10784.658203 124.087692 3868.834229 126.031532 5093.813477 144.066086 8324.842773 164.038147 19427.166016 164.047684 223420.53125 167.748734 2761.192383 170.080994 16393.457031 188.047119 61310.28125 188.06308 3006.446533 206.058121 565502.0625 208.287628 2293.522705 224.068787 346156.28125 224.140274 2583.862305 234.052643 30544.794922 252.063141 131997.078125 270.073547 149774.875 270.145538 4333.272949 270.316406 2846.069824 286.045227 2143.871582 END IONS BEGIN IONS TITLE=CCMSLIB00016344132 PEPMASS=292.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO7P/c10-7(11)3-1-2-6(8(12)13)9-4-5-17(14,15)16/h6,9H,1-5H2,(H,10,11)(H,12,13)(H2,14,15,16) INCHIAUX=RMWRRFNQJWMHRY-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344132 SCANS=1105 55.66074 1599.301636 59.09227 1570.369995 62.50729 1837.383545 64.453323 2345.945557 66.736778 2234.189453 92.551498 3661.562012 94.280327 2318.743408 130.002991 16296.677734 130.086823 3600.38501 130.986649 2526.978271 132.342392 2998.714355 134.329819 2137.242432 148.013428 71797.867188 148.038742 5593.063477 168.066147 2570.568848 174.381363 2196.879883 179.798325 2050.576172 179.835114 1993.430664 182.080826 5702.894043 194.044739 9325.087891 204.065811 2411.784668 210.028809 42840.332031 228.016388 4958.779297 228.039429 148117.359375 228.063095 2443.130127 246.023682 5034.871094 246.050049 201877.015625 246.09639 6600.527344 246.132996 6586.59082 256.034332 20069.71875 274.044769 217609.1875 292.055206 415697.5 292.125183 3052.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016344133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-11(17)8-4-7-10(13(18)19)15-12(14(20)21)9-5-2-1-3-6-9/h1-3,5-6,10,12,15H,4,7-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=BIRCTXFTPKEBQQ-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344133 SCANS=1106 55.438358 20489.851562 55.695049 17834.220703 64.119476 19857.923828 64.99823 20250.119141 66.211746 19797.068359 68.463562 19163.517578 79.051353 22453.966797 79.054993 229750.171875 86.94738 23257.523438 91.054482 112055.804688 92.550003 91465.320312 95.049477 53311.953125 98.060463 656419.125 99.044746 29141.996094 106.065269 59639.796875 107.042397 46510.078125 107.049469 749929.4375 108.790192 21179.308594 116.070824 709007.625 117.069763 56888.910156 131.049347 71662.53125 135.044052 3700119.25 144.05397 49704.257812 144.065491 1190776.75 152.07077 51414.542969 153.054504 39093.640625 160.112183 81632.71875 162.047562 25140.855469 162.062073 50866.855469 162.075989 2701911.25 186.091431 478870.375 190.086197 37809.355469 204.101868 948421.625 214.086136 30533.761719 232.096634 1302001.875 250.107147 4685626.0 253.822311 24452.294922 256.947388 26458.029297 260.0914 48447.179688 296.112549 1852636.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344134 PEPMASS=318.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-11(17)8-4-7-10(13(18)19)15-12(14(20)21)9-5-2-1-3-6-9/h1-3,5-6,10,12,15H,4,7-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=BIRCTXFTPKEBQQ-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344134 SCANS=1107 58.283901 1928.973267 61.85664 1881.952515 62.518372 1987.932495 64.349609 1861.303467 70.519348 2089.086914 84.081261 3198.194092 92.550262 3532.946533 103.349113 2296.607666 126.347107 2292.898438 129.031174 10364.00293 130.086609 3526.766602 133.101456 4224.795898 147.112869 4541.348633 157.02623 12851.517578 166.04744 430288.875 167.031296 3272.980469 174.052979 2801.025879 174.926529 2232.3125 184.057999 817225.875 184.09227 6156.720703 196.622101 2618.045898 207.074005 3468.28833 253.660461 2657.806152 273.194244 6053.932617 300.084534 6189.445801 318.094574 232759.890625 318.136322 3305.304688 318.148956 4165.583008 318.213531 26656.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344135 PEPMASS=371.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O9/c18-12-5-4-8(7-11(12)17(25)26)6-10(15(23)24)16-9(14(21)22)2-1-3-13(19)20/h4-5,7,9-10,16,18H,1-3,6H2,(H,19,20)(H,21,22)(H,23,24)/t9?,10-/m0/s1 INCHIAUX=GZAXZFPRMARPMY-AXDSSHIGSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:3686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344135 SCANS=1108 64.508331 2167.403809 70.065598 2532.745361 71.049622 3847.272949 72.180527 2393.699219 92.550217 3779.832031 92.55555 2246.794189 98.060539 58140.648438 99.043938 10446.670898 103.774101 2630.856445 116.070374 7310.17627 149.132401 3525.672119 152.033478 9712.414062 161.132477 3210.266113 162.027832 2436.615234 162.074921 4345.862793 163.050308 2894.709473 164.033371 9249.547852 166.049271 4557.640625 168.029236 19098.996094 180.052231 6881.629883 181.060699 41239.402344 183.054337 3203.013428 197.07132 2714.817627 201.06601 18591.857422 206.045395 6408.660156 210.039124 8422.866211 215.095078 2948.261475 219.057373 2958.291504 219.07576 14307.836914 226.072815 3272.377197 233.092377 12833.0 243.07637 23031.275391 261.086792 222484.828125 261.115936 3210.153564 265.082001 31178.435547 279.097504 97029.921875 289.082886 5869.978027 289.219055 2539.006836 307.092163 334699.71875 325.102753 398410.1875 335.087402 6680.522461 371.108398 121813.515625 371.294708 10205.579102 END IONS BEGIN IONS TITLE=CCMSLIB00016344136 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(CCCC(=O)O)C(=O)O)c2c1 INCHI=InChI=1S/C17H22N2O5/c1-24-12-5-6-14-13(9-12)11(10-19-14)7-8-18-15(17(22)23)3-2-4-16(20)21/h5-6,9-10,15,18-19H,2-4,7-8H2,1H3,(H,20,21)(H,22,23) INCHIAUX=XCTJNCKCLGNCLI-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344136 SCANS=1109 50.253441 17494.160156 50.888039 18837.748047 66.47464 20797.285156 82.065849 28085.09375 91.053917 18781.146484 92.552002 56656.0625 97.433578 21665.873047 98.060562 104999.726562 128.062073 29355.585938 128.070816 362130.75 130.065735 72518.085938 131.072876 88732.15625 142.064774 34625.308594 143.072815 194479.0625 144.080978 77348.5 147.080383 38908.765625 148.075531 297852.1875 156.065643 150106.921875 158.059982 30971.150391 159.067734 765287.75 160.075851 172428.265625 162.091217 2249737.0 162.105255 47077.796875 174.032562 36155.324219 174.078903 987439.1875 174.091248 36572272.0 174.122635 227468.25 174.148651 42619.980469 174.160202 36089.308594 175.094345 83400.03125 185.134567 27163.335938 247.844513 25142.224609 317.99173 25217.960938 335.15921 1413053.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344137 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c12-6-1-2-7-14-11(13)15-8(10(18)19)4-3-5-9(16)17/h8H,1-7,12H2,(H,16,17)(H,18,19)(H3,13,14,15) INCHIAUX=JOERJWASBQNQPU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344137 SCANS=1110 54.05563 1451.268921 60.056492 11834.96875 72.081497 10196.959961 74.535149 1788.969482 92.548409 2147.326904 92.553436 4935.029297 97.076439 6950.026367 100.815071 1893.35144 110.251953 2010.035034 112.087212 3710.544922 114.10289 100264.476562 116.081963 2533.922363 122.071632 6850.78125 131.129166 24568.103516 138.102417 2207.233154 148.013611 12930.200195 150.017685 15752.603516 154.097641 5825.49707 156.064957 3449.159668 164.080826 3728.296631 170.117538 44460.414062 191.410767 2034.899048 198.112503 19665.498047 200.09079 10997.453125 216.122879 70039.578125 229.165695 3063.550293 239.095963 2545.939453 240.133347 7554.910645 241.117691 9520.522461 257.16037 28274.335938 258.144043 11757.050781 275.171234 203993.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016344138 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c12-11(13)15-7-2-1-6-14-8(10(18)19)4-3-5-9(16)17/h8,14H,1-7H2,(H,16,17)(H,18,19)(H4,12,13,15) INCHIAUX=AJURELNOYBQODN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344138 SCANS=1111 54.05563 1451.268921 60.056492 11834.96875 72.081497 10196.959961 74.535149 1788.969482 92.548409 2147.326904 92.553436 4935.029297 97.076439 6950.026367 100.815071 1893.35144 110.251953 2010.035034 112.087212 3710.544922 114.10289 100264.476562 116.081963 2533.922363 122.071632 6850.78125 131.129166 24568.103516 138.102417 2207.233154 148.013611 12930.200195 150.017685 15752.603516 154.097641 5825.49707 156.064957 3449.159668 164.080826 3728.296631 170.117538 44460.414062 191.410767 2034.899048 198.112503 19665.498047 200.09079 10997.453125 216.122879 70039.578125 229.165695 3063.550293 239.095963 2545.939453 240.133347 7554.910645 241.117691 9520.522461 257.16037 28274.335938 258.144043 11757.050781 275.171234 203993.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016344139 PEPMASS=321.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O7/c12-11(13)15-22-5-4-7(10(20)21)14-6(9(18)19)2-1-3-8(16)17/h6-7,14H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,15)/t6?,7-/m0/s1 INCHIAUX=JKZUODCAIBNQCW-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344139 SCANS=1112 55.737209 8805.710938 58.04092 12013.813477 60.05661 19541.583984 71.940948 10916.388672 72.041321 11990.654297 72.045174 169635.234375 74.060654 25798.027344 76.046951 21430.984375 76.051277 446041.25 79.031967 9004.205078 81.339409 8989.404297 92.553749 12234.936523 94.065399 22123.498047 98.060478 67342.710938 102.066963 16981.603516 108.081093 17926.361328 116.070213 22980.011719 116.072762 18609.650391 116.082123 306072.90625 118.050117 1333615.875 125.512077 10798.884766 128.070389 16924.486328 130.086624 12085.21582 132.076172 11683.967773 136.07579 56961.484375 138.09082 18970.322266 142.049835 11097.297852 144.065338 21378.894531 154.086319 171398.9375 156.102005 61247.667969 160.071609 3761759.75 160.098221 19295.683594 162.076065 28421.285156 164.070251 13095.146484 170.081818 21979.435547 170.440521 12214.25293 172.060913 15052.707031 177.097916 43522.835938 177.369873 10618.837891 182.067947 6489.950195 182.081116 394291.3125 196.060608 25245.478516 200.09169 2055982.25 202.061874 11751.789062 216.087158 31590.712891 218.102234 42639.640625 228.08638 213225.25 231.145218 62766.113281 246.096985 101203.046875 264.106903 19585.880859 275.134491 131131.84375 279.121552 20438.689453 303.130219 119476.90625 321.140167 2053023.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344140 PEPMASS=321.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O7/c12-6(9(18)19)4-5-22-15-11(13)14-7(10(20)21)2-1-3-8(16)17/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,15)/t6-,7?/m0/s1 INCHIAUX=HAWLWVUPOIGWJZ-PKPIPKONSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344140 SCANS=1113 55.737209 8805.710938 58.04092 12013.813477 60.05661 19541.583984 71.940948 10916.388672 72.041321 11990.654297 72.045174 169635.234375 74.060654 25798.027344 76.046951 21430.984375 76.051277 446041.25 79.031967 9004.205078 81.339409 8989.404297 92.553749 12234.936523 94.065399 22123.498047 98.060478 67342.710938 102.066963 16981.603516 108.081093 17926.361328 116.070213 22980.011719 116.072762 18609.650391 116.082123 306072.90625 118.050117 1333615.875 125.512077 10798.884766 128.070389 16924.486328 130.086624 12085.21582 132.076172 11683.967773 136.07579 56961.484375 138.09082 18970.322266 142.049835 11097.297852 144.065338 21378.894531 154.086319 171398.9375 156.102005 61247.667969 160.071609 3761759.75 160.098221 19295.683594 162.076065 28421.285156 164.070251 13095.146484 170.081818 21979.435547 170.440521 12214.25293 172.060913 15052.707031 177.097916 43522.835938 177.369873 10618.837891 182.067947 6489.950195 182.081116 394291.3125 196.060608 25245.478516 200.09169 2055982.25 202.061874 11751.789062 216.087158 31590.712891 218.102234 42639.640625 228.08638 213225.25 231.145218 62766.113281 246.096985 101203.046875 264.106903 19585.880859 275.134491 131131.84375 279.121552 20438.689453 303.130219 119476.90625 321.140167 2053023.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344141 PEPMASS=298.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C14H19NO6/c16-11-5-4-9(8-12(11)17)6-7-15-10(14(20)21)2-1-3-13(18)19/h4-5,8,10,15-17H,1-3,6-7H2,(H,18,19)(H,20,21) INCHIAUX=DNJZROHAYQSGMB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344141 SCANS=1114 51.75452 2433.544678 62.59766 2888.661377 91.054817 48450.664062 92.551949 11109.383789 95.060944 16906.912109 98.060593 30060.03125 104.760933 2967.599609 109.065514 5640.005859 111.589478 2909.050293 112.087311 51086.613281 116.071083 47501.578125 119.049393 56028.84375 122.071518 17960.0 128.071136 3351.441406 137.038345 8689.378906 137.059753 1424834.0 139.0979 21314.078125 140.215973 3290.87085 144.065491 72871.945312 148.034348 10940.213867 152.782425 2868.755127 156.575623 2821.388916 159.419571 3185.671875 160.075668 62012.738281 162.049118 3537.798096 162.054688 5326.23877 162.0616 4610.270996 162.076096 295386.1875 174.075897 5613.599609 187.086609 4694.332031 190.01683 11805.549805 202.197922 3117.753906 205.19928 3502.416992 220.829407 3258.587646 229.00647 10322.388672 230.009369 64614.355469 236.114868 2917.068604 252.123016 97245.703125 280.118713 9545.712891 298.099976 7293.632324 298.128998 575611.8125 298.166168 94342.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016344142 PEPMASS=320.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C14H19NO6/c16-11-5-4-9(8-12(11)17)6-7-15-10(14(20)21)2-1-3-13(18)19/h4-5,8,10,15-17H,1-3,6-7H2,(H,18,19)(H,20,21) INCHIAUX=DNJZROHAYQSGMB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344142 SCANS=1115 53.400902 1942.086304 54.375889 1652.547974 62.182201 2109.591064 62.349949 1997.287842 76.542282 2236.585693 92.552147 3038.64502 94.064407 1888.92395 139.036301 2197.938477 148.034286 7942.894531 154.085892 1960.680298 166.198883 2173.652832 167.031708 11196.225586 176.068192 6156.663086 179.601486 2268.219482 181.515991 2777.060059 200.092438 2762.593262 223.021606 2201.775146 232.11618 2169.855957 239.437897 2126.890625 245.100098 2493.179688 258.111511 2782.256104 274.104309 12001.650391 291.10553 3649.431396 302.099731 179938.140625 302.135193 4225.80127 320.110199 289969.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344143 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c12-8(13)4-1-3-7(10(16)17)11-6-2-5-9(14)15/h7,11H,1-6H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=NJQJMRBAGMLOGN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344143 SCANS=1116 53.710979 5787.13916 53.949841 4850.81543 80.48188 6914.204102 86.060898 8077.821777 87.044647 181916.265625 87.04998 8712.972656 91.791901 6157.601562 92.551743 20551.898438 98.060371 69532.921875 109.253113 5530.891113 116.070892 82802.421875 120.598839 6301.691406 124.075851 658219.25 130.778961 6191.670898 142.085861 10306.527344 144.065445 136021.1875 145.048981 7131.758301 149.006332 14773.006836 162.075867 112211.117188 166.071701 10936.168945 166.086212 545180.5 166.100739 11805.24707 167.016464 33146.816406 184.001694 9574.806641 184.096786 439904.28125 185.004684 30945.458984 185.998245 11416.317383 187.228287 5948.291504 189.01297 32088.119141 194.081772 10876.115234 202.107285 677637.0 207.023727 85013.617188 212.091415 12787.181641 212.492661 6286.033203 213.029694 16413.785156 224.747528 6791.516113 231.041718 7304.393555 248.112747 1246719.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344144 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c12-8(13)4-1-3-7(10(16)17)11-6-2-5-9(14)15/h7,11H,1-6H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=NJQJMRBAGMLOGN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344144 SCANS=1117 61.409069 1856.234619 62.28109 1706.841187 65.663948 2103.945557 69.466331 1563.29248 71.28524 1747.627686 87.044792 10256.445312 92.550293 6015.217285 92.555328 1885.418701 95.061302 3573.364746 98.060333 5198.962891 100.373749 1934.518188 112.087082 7646.135254 116.070587 3213.113281 124.07579 37198.078125 124.086884 9312.535156 125.090424 11239.450195 125.27285 1822.174561 126.883942 1767.635132 128.683716 2035.241089 137.08197 2122.121094 144.065399 6795.447266 145.031754 3576.516113 151.324799 1862.207031 162.076233 4933.28418 166.086136 38414.867188 184.096649 27415.935547 202.089996 1856.034668 202.107239 45424.976562 207.024307 6434.506836 231.135559 7222.440918 248.110107 68402.90625 248.163559 10707.731445 END IONS BEGIN IONS TITLE=CCMSLIB00016344145 PEPMASS=270.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c12-8(13)4-1-3-7(10(16)17)11-6-2-5-9(14)15/h7,11H,1-6H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=NJQJMRBAGMLOGN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344145 SCANS=1118 59.100128 4450.367188 62.982849 4167.118164 75.217239 4449.362305 92.55349 5705.163086 103.872253 4670.180176 109.026016 13862.397461 110.084328 4265.576172 112.735924 5867.396484 126.052681 16434.519531 148.112274 5851.773926 151.14241 4722.772949 166.048126 5412.553223 167.031616 10292.87207 189.013702 15833.801758 206.078415 5470.163086 207.023849 26570.875 224.089096 6049.55127 224.138977 6336.069336 229.005798 46080.132812 234.07283 5705.519531 252.084091 982459.1875 270.095276 384415.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016344146 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c15-10(16)3-1-2-9(11(17)18)13-5-4-8-6-12-7-14-8/h6-7,9,13H,1-5H2,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=DJYCWSKQRAONEF-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344146 SCANS=1119 51.350521 12666.927734 52.485161 16322.709961 53.052441 12827.100586 65.335281 15870.487305 65.540123 17094.646484 68.05027 22372.78125 71.843353 18649.423828 82.053841 14983.649414 83.060951 254000.171875 87.158127 16677.507812 92.549133 33449.121094 92.554123 39153.117188 95.06089 1658521.0 95.069763 26016.710938 98.060387 87796.367188 112.087273 72142.125 116.070869 48020.339844 128.070663 97823.703125 128.174149 19890.435547 138.103302 21637.759766 139.968674 18295.771484 144.065781 155644.546875 147.054688 29408.662109 150.102539 250337.375 156.064972 22102.988281 162.07605 31352.589844 174.076691 51002.5625 192.113068 4095025.25 194.459732 22143.816406 210.123581 3431609.25 238.09993 135494.8125 238.118393 7051300.0 238.168228 40144.589844 256.128967 1282113.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344147 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c15-10(16)3-1-2-9(11(17)18)13-5-4-8-6-12-7-14-8/h6-7,9,13H,1-5H2,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=DJYCWSKQRAONEF-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344147 SCANS=1120 53.619911 5769.336426 56.653751 6031.498535 63.134369 6354.710938 76.399948 6876.992188 83.016747 6631.140137 83.061043 116984.65625 92.551826 30408.09375 95.060883 726076.5625 95.06591 11371.597656 95.069817 11023.911133 98.060257 27502.544922 110.072006 8205.777344 112.087112 37285.28125 116.070503 16128.759766 120.694763 7652.977539 123.138046 7276.131836 128.070419 34162.257812 133.311523 7459.354004 138.102341 14213.09668 144.065552 47245.082031 150.102478 126497.546875 156.065842 13437.223633 174.076187 27051.654297 188.675247 8068.827148 192.076965 11334.751953 192.113068 1761678.25 209.44577 10636.441406 210.123535 1645279.0 238.118378 3087124.75 238.167847 20246.609375 256.128967 510251.8125 272.316315 9234.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016344148 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c15-10(16)3-1-2-9(11(17)18)13-5-4-8-6-12-7-14-8/h6-7,9,13H,1-5H2,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=DJYCWSKQRAONEF-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344148 SCANS=1121 53.235321 4549.541992 55.712841 3671.061768 57.413952 3873.455566 70.781677 4179.136719 83.060982 54118.554688 92.550163 4700.495605 95.060883 394306.4375 95.066147 7109.124512 95.069817 6465.810547 95.930603 4512.196289 98.060211 13193.397461 112.087029 17166.53125 116.07048 9168.223633 128.070358 15141.978516 144.06546 30322.796875 150.10257 54879.253906 156.039673 5392.953613 162.076126 9205.095703 174.076279 13391.291016 192.113037 947902.875 210.123581 953530.625 218.727768 5515.937012 238.118393 2025102.875 238.167694 12843.53125 256.128967 361847.96875 262.838654 6805.799316 END IONS BEGIN IONS TITLE=CCMSLIB00016344149 PEPMASS=278.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c15-10(16)3-1-2-9(11(17)18)13-5-4-8-6-12-7-14-8/h6-7,9,13H,1-5H2,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=DJYCWSKQRAONEF-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344149 SCANS=1122 53.963741 2234.592773 60.056389 4048.006592 68.40519 2553.690918 72.08139 10697.786133 92.551102 5614.257324 114.102837 17788.738281 131.119095 4851.304199 131.129211 182492.421875 131.139481 4573.418945 134.068893 126572.039062 134.079163 4845.231934 151.091309 2917.385498 152.068741 3328.314453 167.031326 7269.628418 174.608673 2777.427246 196.057587 5912.070312 216.110199 25767.943359 232.105316 59808.53125 260.100555 324767.6875 278.111023 788141.25 278.173248 4451.776367 END IONS BEGIN IONS TITLE=CCMSLIB00016344150 PEPMASS=333.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24N4O6/c14-8(11(20)21)4-1-2-7-16-13(15)17-9(12(22)23)5-3-6-10(18)19/h8-9H,1-7,14H2,(H,18,19)(H,20,21)(H,22,23)(H3,15,16,17)/t8-,9?/m0/s1 INCHIAUX=HBLJYIQBIWCEQQ-IENPIDJESA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344150 SCANS=1123 51.023529 5359.549316 58.67495 5218.990234 59.048908 5111.429688 60.056358 19307.054688 65.31189 5082.30127 66.912872 5655.841797 73.064293 9322.905273 83.293221 8026.681152 84.081413 259981.46875 85.065163 21104.511719 86.071777 8240.553711 86.09687 23410.277344 92.55146 15150.12207 96.081367 7988.270508 98.060463 42642.175781 99.092201 60827.597656 101.095131 30497.683594 109.076347 29037.537109 110.06028 20255.503906 112.075813 10012.201172 116.070877 19983.792969 124.112411 14526.955078 126.102623 85200.671875 127.078133 8279.200195 127.086761 113960.492188 128.070923 33764.542969 128.118423 41995.828125 130.086411 62000.378906 140.362671 5404.462891 144.065536 110927.570312 144.113113 1578629.75 145.144623 51240.488281 162.075653 16840.613281 163.661636 6005.086914 164.107956 7918.778809 165.1026 8607.353516 165.181152 6506.975586 166.122025 10403.498047 167.11824 15653.892578 170.968719 6136.530762 172.108124 113335.703125 173.115829 10190.00293 174.123672 22945.986328 181.134552 6221.562012 182.117386 11390.228516 184.133209 90715.929688 188.126709 99016.328125 189.134491 1366916.625 197.127441 7461.299316 207.112579 58536.105469 209.128372 125727.0625 210.1129 33415.15625 210.247818 6119.793457 212.128586 7615.320312 226.154633 22309.771484 227.13829 63789.007812 228.122879 181086.125 230.138702 7090.84668 237.122726 13624.984375 243.181488 96726.726562 245.149673 13507.004883 252.132492 10869.924805 253.11792 126347.0625 255.133774 31761.619141 270.144592 65824.859375 271.128571 107887.585938 271.174042 8933.15918 273.14386 13983.935547 274.128082 22338.707031 281.112915 25055.113281 287.171783 18984.53125 288.154449 32670.388672 291.153961 13550.058594 297.155518 26679.324219 299.121613 6482.719238 315.165802 110823.101562 316.15036 18009.849609 333.093903 19571.898438 333.176483 2961557.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344151 PEPMASS=333.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N4O6/c14-13(15)16-7-2-1-4-8(11(20)21)17-9(12(22)23)5-3-6-10(18)19/h8-9,17H,1-7H2,(H,18,19)(H,20,21)(H,22,23)(H4,14,15,16)/t8-,9?/m0/s1 INCHIAUX=YVAZJYLCKXBRQB-IENPIDJESA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344151 SCANS=1124 51.023529 5359.549316 58.67495 5218.990234 59.048908 5111.429688 60.056358 19307.054688 65.31189 5082.30127 66.912872 5655.841797 73.064293 9322.905273 83.293221 8026.681152 84.081413 259981.46875 85.065163 21104.511719 86.071777 8240.553711 86.09687 23410.277344 92.55146 15150.12207 96.081367 7988.270508 98.060463 42642.175781 99.092201 60827.597656 101.095131 30497.683594 109.076347 29037.537109 110.06028 20255.503906 112.075813 10012.201172 116.070877 19983.792969 124.112411 14526.955078 126.102623 85200.671875 127.078133 8279.200195 127.086761 113960.492188 128.070923 33764.542969 128.118423 41995.828125 130.086411 62000.378906 140.362671 5404.462891 144.065536 110927.570312 144.113113 1578629.75 145.144623 51240.488281 162.075653 16840.613281 163.661636 6005.086914 164.107956 7918.778809 165.1026 8607.353516 165.181152 6506.975586 166.122025 10403.498047 167.11824 15653.892578 170.968719 6136.530762 172.108124 113335.703125 173.115829 10190.00293 174.123672 22945.986328 181.134552 6221.562012 182.117386 11390.228516 184.133209 90715.929688 188.126709 99016.328125 189.134491 1366916.625 197.127441 7461.299316 207.112579 58536.105469 209.128372 125727.0625 210.1129 33415.15625 210.247818 6119.793457 212.128586 7615.320312 226.154633 22309.771484 227.13829 63789.007812 228.122879 181086.125 230.138702 7090.84668 237.122726 13624.984375 243.181488 96726.726562 245.149673 13507.004883 252.132492 10869.924805 253.11792 126347.0625 255.133774 31761.619141 270.144592 65824.859375 271.128571 107887.585938 271.174042 8933.15918 273.14386 13983.935547 274.128082 22338.707031 281.112915 25055.113281 287.171783 18984.53125 288.154449 32670.388672 291.153961 13550.058594 297.155518 26679.324219 299.121613 6482.719238 315.165802 110823.101562 316.15036 18009.849609 333.093903 19571.898438 333.176483 2961557.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344152 PEPMASS=276.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H17NO7/c13-6-4-8(11(18)19)12(5-6)7(10(16)17)2-1-3-9(14)15/h6-8,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=SZARFTBZFIOADD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344152 SCANS=1125 51.18895 89769.617188 52.823059 93910.90625 55.97448 93777.390625 56.094971 87351.929688 57.524738 122551.515625 62.651508 85004.992188 68.050201 233203.75 71.04982 177314.40625 86.060608 1183162.875 92.548561 179965.0 92.554543 293717.75 99.044449 678902.6875 106.065208 206398.28125 106.959106 96895.148438 114.055389 740459.6875 117.054741 116142.15625 118.826691 105237.460938 126.760521 91020.578125 132.065582 1725571.625 145.049362 212251.3125 148.075089 243029.921875 152.070526 302587.59375 156.064697 167481.484375 166.085953 1547935.375 168.065353 304175.0625 170.081009 7769007.0 176.069809 174598.09375 184.096573 2886705.0 184.132462 148066.359375 194.080978 2053312.125 202.107224 993031.875 212.091553 3902148.25 212.122986 127290.75 214.070618 445508.3125 216.863205 102284.632812 230.040588 197476.640625 230.054672 465437.4375 230.064575 441401.09375 230.102066 77766936.0 230.129944 321426.21875 230.13945 1056262.125 230.148849 428583.6875 230.175705 149968.53125 240.084885 169108.578125 258.096954 2799022.25 276.107452 23284056.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344153 PEPMASS=276.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H17NO7/c13-6-4-8(11(18)19)12(5-6)7(10(16)17)2-1-3-9(14)15/h6-8,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=SZARFTBZFIOADD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344153 SCANS=1126 52.055691 131974.15625 53.683998 131013.25 64.865112 142628.578125 68.050797 170623.890625 70.65432 135289.71875 86.060753 1220520.75 92.553589 414751.8125 99.044563 702662.75 114.055054 401498.65625 120.004898 127150.3125 124.075363 162911.203125 132.065536 1925921.625 132.116806 151231.671875 144.066269 146696.921875 144.577896 137139.28125 145.049118 341970.75 147.166321 128866.953125 148.075531 312088.4375 152.070221 320711.1875 154.096909 142588.984375 166.086411 1435509.75 168.065308 269581.125 170.081085 9278918.0 176.069901 178183.671875 181.273163 143731.296875 184.096558 2981944.5 184.132874 378514.65625 194.081146 1495093.25 202.107162 1422364.875 212.091583 2396307.75 212.12468 164116.125 214.071442 256886.25 230.054352 701070.1875 230.065826 355306.9375 230.102142 92718648.0 230.130096 328787.28125 230.139526 1296957.375 230.148911 497908.78125 244.789093 160867.78125 258.097168 1230180.875 276.107544 30608562.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344154 PEPMASS=298.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H17NO7/c13-6-4-8(11(18)19)12(5-6)7(10(16)17)2-1-3-9(14)15/h6-8,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=SZARFTBZFIOADD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344154 SCANS=1127 53.541771 1811.444946 56.729389 1811.249023 83.528389 1951.371704 84.937988 2300.811035 90.583458 2208.857178 92.554062 4367.005371 107.049347 2635.757812 108.04213 2975.043213 124.865219 2307.512207 133.100281 3487.92749 137.059601 22552.671875 148.571686 2363.731934 152.031815 8219.128906 152.944 2237.549316 154.047333 46872.648438 162.076096 5060.395508 167.031952 11147.556641 190.083984 17596.404297 208.094391 7185.217773 211.623428 2564.482422 250.105911 2366.318604 252.084076 21065.083984 252.115143 9865.555664 254.098312 3925.174072 298.089722 533968.6875 298.125336 35853.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016344155 PEPMASS=298.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H17NO7/c13-6-4-8(11(18)19)12(5-6)7(10(16)17)2-1-3-9(14)15/h6-8,13H,1-5H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=SZARFTBZFIOADD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344155 SCANS=1128 50.98457 4517.358398 59.020908 4969.044434 70.768112 4662.183594 74.521507 7014.254883 75.749702 5503.619141 92.548058 12571.435547 92.55439 27751.666016 108.042 18349.966797 117.448128 5120.536621 123.21344 5834.209473 137.059586 30539.083984 139.036392 7937.868652 152.03183 59824.78125 154.047424 216907.828125 161.448608 5861.350586 162.076736 8986.459961 163.078598 9458.246094 166.558624 6529.282715 167.031509 58543.851562 169.04686 8208.654297 190.083633 87273.15625 208.093765 37710.5625 214.356552 6254.084961 234.074005 20876.070312 236.089066 11217.336914 238.105637 6024.742676 252.084122 81921.203125 252.109512 11952.634766 254.099915 17088.779297 298.089508 2398317.25 298.116547 46608.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016344156 PEPMASS=342.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO8/c17-11-5-4-8(7-12(11)18)6-10(15(23)24)16-9(14(21)22)2-1-3-13(19)20/h4-5,7,9-10,16-18H,1-3,6H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=VYNUDCOUXLUNSG-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344156 SCANS=1129 53.208248 5309.421875 55.334881 4486.219727 56.385288 4774.083008 66.46328 4931.568359 86.820122 5935.373047 92.551567 9889.264648 98.060493 90171.773438 99.044479 7286.412598 103.476807 5859.725098 107.049103 10151.818359 111.044121 24181.578125 114.055412 64088.570312 116.070869 99625.320312 123.044273 13276.75293 135.044083 151703.28125 137.059387 16111.905273 138.416489 6531.493164 139.03894 275644.5625 139.049805 13170.4375 144.06546 89883.875 151.06279 123466.242188 152.070587 68925.070312 153.053421 7232.158691 162.07608 183567.09375 162.089691 7889.472168 163.038788 74945.226562 164.855667 6092.381348 173.059525 23819.224609 177.054306 79895.1875 181.049362 194135.390625 187.075333 17661.765625 189.05455 50654.625 190.08606 9580.208008 198.076691 14369.621094 204.101715 12329.750977 214.0858 17432.207031 215.069641 30881.595703 221.609985 6418.976074 232.09671 542035.25 232.114395 11757.727539 233.080795 20246.449219 236.09259 10163.984375 250.081009 6703.456055 250.107193 204464.875 254.172562 5564.66748 260.091705 39592.253906 271.654114 6254.764648 278.102142 533007.375 278.147156 7967.145996 292.958923 6187.496094 296.11261 1432611.625 306.09671 23247.464844 342.118103 695262.1875 351.234467 7542.834961 END IONS BEGIN IONS TITLE=CCMSLIB00016344157 PEPMASS=342.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO8/c17-11-5-4-8(7-12(11)18)6-10(15(23)24)16-9(14(21)22)2-1-3-13(19)20/h4-5,7,9-10,16-18H,1-3,6H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=VYNUDCOUXLUNSG-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344157 SCANS=1130 56.05024 1967.703613 67.124786 2087.412109 68.012451 2056.60376 92.547867 2175.910889 92.552917 4688.781738 93.561974 2435.138184 98.060509 22272.230469 99.04422 3627.487549 111.044151 4611.612305 114.055191 16145.563477 116.070969 22627.267578 135.044052 28560.169922 137.06012 4471.172363 139.028961 4660.361816 139.03891 52863.222656 144.065582 16045.077148 151.062836 41010.238281 152.070572 20958.511719 162.075943 37604.339844 163.038742 18266.070312 172.059799 2982.241943 173.059341 6121.5625 177.054947 18033.445312 181.049332 40978.800781 187.075272 2355.811035 189.054733 6868.145508 190.086929 4757.101074 198.075562 3352.14624 214.085999 5351.719727 215.069656 9124.959961 231.135712 3617.109619 232.073395 5955.581055 232.096725 155117.015625 233.079712 5344.720703 250.107101 65865.335938 260.091949 11851.631836 278.101959 82146.3125 296.112488 463304.03125 306.098297 4913.172852 325.311279 2836.944336 340.275024 2774.461182 342.118103 139696.5 342.17868 3790.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016344158 PEPMASS=342.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO8/c17-11-5-4-8(7-12(11)18)6-10(15(23)24)16-9(14(21)22)2-1-3-13(19)20/h4-5,7,9-10,16-18H,1-3,6H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=VYNUDCOUXLUNSG-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344158 SCANS=1131 51.15807 1881.684448 54.656898 1938.726074 62.357941 1964.668823 92.551804 3468.086426 98.060654 5924.581055 114.055847 2969.046387 116.070793 9427.902344 135.044128 8099.54541 139.03891 18551.650391 144.065689 4643.128906 151.062866 7160.831543 152.070633 5594.601074 162.076065 11620.976562 163.038879 4812.052734 173.059479 3453.858154 177.054352 6267.616211 181.049225 13386.158203 189.055054 5271.396484 222.446671 2707.850342 232.096649 39323.070312 233.081741 2996.685303 246.355743 2122.039307 250.10762 16064.099609 260.091461 3039.420898 278.102417 24443.160156 296.112457 116233.695312 296.14566 4817.53125 306.097412 2432.600342 342.052246 5162.973145 342.118073 38621.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016344159 PEPMASS=364.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO8/c17-11-5-4-8(7-12(11)18)6-10(15(23)24)16-9(14(21)22)2-1-3-13(19)20/h4-5,7,9-10,16-18H,1-3,6H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=VYNUDCOUXLUNSG-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344159 SCANS=1132 52.550941 1912.804932 92.550568 16821.525391 92.572884 2458.595947 98.060333 4588.843262 107.435188 2275.050049 115.826187 2299.776611 118.064812 2249.183838 120.823097 2425.072998 124.075798 4046.731934 128.070908 5065.904785 136.074966 8384.527344 140.069077 2680.415039 152.056488 2485.674316 154.075058 3113.034912 154.086212 34926.65625 166.047455 18217.273438 167.030884 4656.755859 170.080872 10834.818359 182.065567 3919.393799 182.0811 56998.957031 184.058167 29589.429688 200.072769 3827.010498 200.091705 110730.664062 218.102112 34251.027344 220.057693 11786.758789 228.086395 25874.076172 236.297913 2950.813477 246.096832 19343.119141 256.093658 6814.855469 264.107666 14604.705078 274.103424 7714.703125 300.083008 3715.22876 318.08432 3675.939209 318.121399 37948.039062 346.087402 7167.446289 364.098175 299255.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344160 PEPMASS=364.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO8/c17-11-5-4-8(7-12(11)18)6-10(15(23)24)16-9(14(21)22)2-1-3-13(19)20/h4-5,7,9-10,16-18H,1-3,6H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=VYNUDCOUXLUNSG-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344160 SCANS=1133 50.54834 1761.990723 59.04097 2056.713379 70.86705 1801.33606 77.541969 2008.934082 78.437042 1935.811646 81.910149 2096.53833 86.260132 2242.530762 92.553642 8607.489258 98.060493 5106.442871 119.32653 2950.40332 124.075012 2390.432129 128.070404 5309.442871 136.075638 12778.62207 154.086197 38215.421875 166.047272 26304.664062 167.031067 7405.394043 170.080688 14959.450195 172.096268 2533.84668 182.0811 76303.15625 184.043167 3677.456787 184.058044 51025.164062 200.091705 146327.046875 200.108276 1938.979492 200.111145 2941.455566 218.102417 45116.742188 220.05838 23961.695312 228.086487 35790.960938 246.09668 26724.205078 256.093414 5572.361816 264.107117 18402.998047 274.103546 9886.922852 300.082916 8031.080566 318.121735 44210.703125 328.076813 2684.465088 335.407318 2531.278076 346.087463 10140.645508 364.098328 461616.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344161 PEPMASS=276.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-7(2)6-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h7-9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YKCISPYCIWZYJI-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344161 SCANS=1134 55.019131 63335.207031 56.255909 59568.238281 57.524681 149069.21875 67.31974 59088.542969 68.050346 127622.09375 71.049881 67183.453125 74.099998 71471.828125 74.535713 57395.945312 86.060677 738160.25 92.552452 263338.625 95.813721 75696.273438 98.060608 68084.585938 99.044456 450418.09375 101.923958 62885.714844 114.055237 307466.96875 116.071808 69386.53125 128.070984 119320.398438 131.582031 72983.40625 132.065582 1573433.75 133.779404 77693.015625 138.090698 91455.398438 144.065674 183815.265625 145.049454 313043.25 148.075653 203496.125 152.070663 225507.96875 156.065201 118914.242188 166.086166 837795.25 168.06572 87742.617188 170.081085 6244295.5 176.071274 96083.820312 184.096848 1977348.25 184.133575 326661.6875 194.080978 876969.8125 202.106949 794119.6875 212.091629 1613421.125 212.127411 164502.234375 214.070648 162792.609375 225.943954 72790.617188 230.040939 216707.265625 230.054596 480647.09375 230.065018 274626.96875 230.102219 66614600.0 230.139496 1529265.125 258.09726 846313.5625 276.107666 20778822.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344162 PEPMASS=298.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-7(2)6-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h7-9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YKCISPYCIWZYJI-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344162 SCANS=1135 55.965809 3213.807129 70.855568 3057.614258 71.69976 3184.326904 74.530518 4870.663086 80.880058 3604.880127 92.548927 9034.06543 92.55481 5980.146484 96.436821 4030.537109 101.906174 3754.17334 137.059677 40877.375 154.083572 25476.048828 160.0755 7345.311523 162.05101 4440.283691 162.07637 9245.28125 166.047455 81372.992188 167.031494 19032.369141 176.879868 3840.769531 183.050415 8500.790039 184.057968 166773.171875 190.120453 27963.810547 208.130447 20139.273438 213.013199 9591.701172 229.006607 5230.821289 230.009094 21717.375 234.110306 15641.660156 252.09256 4654.81543 252.1203 86345.03125 257.002838 7533.227539 262.106598 4353.237305 280.115021 55748.125 298.125793 1185933.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344163 PEPMASS=284.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO7S/c1-10(5-6-18(15,16)17)7(9(13)14)3-2-4-8(11)12/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16,17) INCHIAUX=HFEMJDILSNQBBB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344163 SCANS=1136 92.552269 2523.854492 124.076019 4051.488525 152.037384 3507.437988 159.065308 4363.035156 164.037445 108547.148438 170.080872 21965.205078 206.032791 1811.886719 206.04805 139503.1875 222.148163 2581.836914 234.042206 3959.210449 238.074097 139239.09375 248.14476 3549.257568 252.053207 27058.201172 284.047607 2909.02124 284.079742 53194.453125 284.107971 2465.48291 284.162292 3142.427979 284.294617 2216.376221 END IONS BEGIN IONS TITLE=CCMSLIB00016344164 PEPMASS=284.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO7S/c1-10(5-6-18(15,16)17)7(9(13)14)3-2-4-8(11)12/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16,17) INCHIAUX=HFEMJDILSNQBBB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344164 SCANS=1137 50.146801 1564.437256 71.200607 1953.088867 78.778572 2111.207031 82.281227 1878.474487 88.505707 2065.305908 92.550583 2644.798096 94.098701 2045.947388 99.04454 5324.042969 122.026947 3544.965576 140.037445 29583.410156 164.037842 1988.032471 164.783661 1946.591064 166.05307 21756.875 176.03746 6490.609863 178.053162 155813.171875 180.471008 2900.521729 218.543808 2527.029297 220.042587 3028.836426 220.06369 66656.132812 222.042786 23086.714844 238.074158 586906.0625 266.069305 46529.699219 284.07962 195362.671875 284.163635 2341.287109 END IONS BEGIN IONS TITLE=CCMSLIB00016344165 PEPMASS=306.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO7S/c1-10(5-6-18(15,16)17)7(9(13)14)3-2-4-8(11)12/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16,17) INCHIAUX=HFEMJDILSNQBBB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344165 SCANS=1138 51.225842 2947.279053 54.82925 3637.357178 55.019039 6410.07959 56.050419 7293.802246 65.013237 4113.376953 71.04995 4908.085938 74.060791 5613.030762 75.719566 3410.039795 79.1847 3744.25415 81.597542 3200.791992 81.829407 3395.015869 81.852493 3490.292725 82.569054 3775.798096 89.21521 3800.259766 92.55162 36402.28125 94.065742 5868.219238 96.081558 4291.893555 98.060402 47782.117188 99.04467 27677.271484 102.055412 44832.261719 108.08091 28319.597656 110.060333 6936.843262 110.09642 4530.682617 112.075928 65119.0625 116.070747 26070.697266 116.077766 4579.869141 126.091362 10669.161133 128.070786 8601.708008 130.086182 14077.77832 130.977264 16589.908203 136.075699 51739.761719 138.054993 13806.362305 138.090942 29737.818359 140.070679 7645.942383 144.065582 14233.373047 145.049438 23778.220703 148.293381 3839.684082 152.0681 59555.214844 154.086166 932716.625 156.065567 15330.895508 156.101929 54110.28125 162.019608 71204.398438 164.070267 46139.105469 172.059784 5611.583496 172.096634 71180.367188 174.076019 19238.021484 178.084763 13722.392578 180.063354 12404.646484 182.0811 564219.875 184.060791 21822.185547 184.097031 15409.785156 192.949142 4007.612549 196.096878 17429.300781 198.073486 4417.71582 200.016663 6339.759277 200.035126 164988.796875 200.091675 313834.375 202.107559 11642.114258 210.075836 134512.1875 214.106934 14702.295898 218.080475 7711.672852 218.102188 254183.15625 224.091003 9530.526367 228.069275 4983.021973 228.086349 309706.34375 242.102448 16541.951172 246.09697 518917.3125 260.000305 8728.023438 260.056091 1586581.0 260.112579 229296.71875 264.107666 66422.46875 288.107788 13246.956055 305.989136 6258.359375 306.061584 898225.4375 306.114319 140755.5625 306.155182 5450.448242 END IONS BEGIN IONS TITLE=CCMSLIB00016344166 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c1-6(21-7(2)14)10(12(19)20)13-8(11(17)18)4-3-5-9(15)16/h6,8,10,13H,3-5H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t6-,8?,10+/m1/s1 INCHIAUX=VGLQHZPBAJGJMC-KODUZNSBSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344166 SCANS=1139 52.285309 3274.804199 55.019138 3544.519287 56.05056 3188.54248 57.94524 2562.542969 69.595299 2966.965332 85.312042 2757.532227 89.772202 2916.792236 92.548927 8676.394531 92.555206 7814.49707 94.065643 5351.250488 98.060463 38281.113281 99.044403 15958.645508 102.055283 31511.396484 107.901108 3023.831787 108.081062 18681.257812 110.060577 3899.817383 110.096573 5819.821777 112.075981 39089.832031 116.07106 19812.949219 126.091431 5631.659668 128.07048 4916.424805 136.075577 45337.523438 138.054916 3841.943115 138.09108 15710.208008 144.06546 11080.553711 145.04953 13371.475586 145.082443 3186.80835 152.433548 3654.112793 154.086182 603648.5 156.065842 4434.787598 156.1017 7605.230957 164.070679 29365.796875 172.060547 3368.246826 172.096924 52585.390625 174.076447 12150.246094 178.086517 24150.5 182.081131 381568.40625 184.06041 13041.318359 184.096878 6518.908203 196.096786 69255.984375 200.09169 231437.453125 200.580887 3154.131836 210.075943 107480.609375 214.107086 19350.453125 218.080612 7921.144043 218.102173 180601.546875 224.091904 13055.661133 228.069183 4528.447266 228.086472 216672.96875 242.101685 35889.175781 246.097076 370498.4375 260.055878 6977.721191 260.112701 219850.453125 264.107727 34747.820312 286.96579 3629.671631 288.107208 5182.611816 306.065918 4082.988037 306.118103 126631.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344167 PEPMASS=364.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H21NO10/c16-10(17)3-1-2-8(13(21)22)15-9(14(23)24)6-7-25-12(20)5-4-11(18)19/h8-9,15H,1-7H2,(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t8?,9-/m0/s1 INCHIAUX=DJTKVZBVECYQIM-GKAPJAKFSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344167 SCANS=1140 54.723991 1734.395752 56.78894 2073.489746 60.583229 2118.849365 68.224121 2214.423828 69.839073 2145.331787 85.926613 2057.05542 86.390793 2386.697998 98.060463 7821.068848 101.023819 3780.217285 102.055489 3478.61377 102.579208 2135.180908 106.963669 2220.954834 107.303238 2096.47583 110.526047 2465.282715 124.075493 2454.732422 128.070618 6788.720703 136.075699 8135.994629 140.070511 3974.5896 152.056702 4268.125977 154.086151 39628.253906 170.081085 11072.486328 182.081238 70891.460938 184.059708 2595.368164 200.072693 4524.637207 200.091644 122846.296875 218.102188 36651.113281 220.058731 2636.298096 228.086105 33409.691406 246.097412 28185.722656 264.107025 16861.042969 318.084381 3372.206543 318.118683 41369.351562 364.097107 21699.703125 364.123627 34633.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016344168 PEPMASS=364.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H21NO10/c16-10(17)3-1-2-8(13(21)22)15-9(14(23)24)6-7-25-12(20)5-4-11(18)19/h8-9,15H,1-7H2,(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t8?,9-/m0/s1 INCHIAUX=DJTKVZBVECYQIM-GKAPJAKFSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:3060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344168 SCANS=1141 54.587109 1814.693359 58.324841 2232.057861 92.551132 6303.678223 97.029427 2437.148193 98.060089 3402.12085 128.069916 2940.617432 135.52861 2546.21167 136.075653 4105.955078 151.642654 2118.288818 152.056747 48733.734375 154.08609 15958.279297 166.047821 3516.450684 170.080917 6105.811523 182.081039 34750.125 184.057571 2780.328125 194.648392 2361.126953 200.091644 59746.277344 200.109146 4132.530273 218.102341 16684.048828 224.695862 2172.588135 228.086563 18385.214844 246.096207 12087.519531 250.839615 2251.98999 264.1073 5365.47998 268.53949 2158.378174 303.169312 2791.429932 318.119171 23474.205078 358.596405 2810.049561 364.099976 31049.910156 364.127289 10225.076172 END IONS BEGIN IONS TITLE=CCMSLIB00016344169 PEPMASS=364.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H21NO10/c16-10(17)3-1-2-8(13(21)22)15-9(14(23)24)6-7-25-12(20)5-4-11(18)19/h8-9,15H,1-7H2,(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t8?,9-/m0/s1 INCHIAUX=DJTKVZBVECYQIM-GKAPJAKFSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:3135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344169 SCANS=1142 52.331001 1914.646729 53.420528 1880.926636 75.292137 2022.04834 80.976753 2371.849609 81.362984 2056.536377 86.143318 2106.108154 88.066353 2439.111572 88.134109 1882.519897 91.424767 2187.73291 92.552757 6550.353027 98.060402 5548.504395 101.023811 3467.565674 102.014053 2079.429443 108.081032 2554.379883 124.790077 2261.144775 128.070877 4397.79248 136.075424 7121.573242 152.056549 10426.87793 154.08609 35871.320312 170.081818 11880.243164 182.081085 60265.480469 200.072678 4047.660889 200.09166 112313.734375 218.102509 31138.224609 228.085831 32653.236328 246.097412 23069.824219 264.10788 14521.852539 318.118042 47025.910156 358.869659 2267.550537 364.125397 35755.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016344170 PEPMASS=364.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H21NO10/c16-10(17)3-1-2-8(13(21)22)15-9(14(23)24)6-7-25-12(20)5-4-11(18)19/h8-9,15H,1-7H2,(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t8?,9-/m0/s1 INCHIAUX=DJTKVZBVECYQIM-GKAPJAKFSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344170 SCANS=1143 52.180988 1998.622192 52.184151 1926.349121 55.5075 2040.051147 55.930241 2423.765625 56.05022 3032.282715 58.313148 2637.859619 59.054951 2353.655762 60.64259 2358.159668 61.785561 2369.589844 63.49987 2412.406494 66.681686 2316.929443 68.661613 2520.660645 74.060463 3776.454346 81.181023 2449.308594 82.065849 2363.363281 92.551987 11972.216797 94.065529 7279.915527 97.935669 2189.43042 98.060478 37458.851562 99.044159 5278.362305 101.023758 21194.435547 102.055206 7377.921875 103.039146 3127.728516 108.080742 3432.238525 110.060066 6372.073242 113.262466 2494.705811 116.070503 6566.613281 120.065437 3616.498291 124.075706 13661.049805 126.091583 3181.736816 128.070755 24304.863281 136.075623 41778.324219 140.070587 13924.475586 142.086136 12123.206055 154.049561 5721.73877 154.086212 196095.9375 154.096344 2581.888428 154.099335 2321.020264 155.069824 3737.621094 156.065338 8887.605469 164.070953 3750.493896 170.0811 99233.484375 170.095795 3985.613281 172.059967 7605.078125 172.096619 15984.711914 174.076447 6494.253418 182.081116 330860.15625 186.167358 3037.050781 188.091995 12363.208984 200.053482 3623.93335 200.091675 621359.1875 200.421249 2794.897949 203.054703 5600.672852 218.080688 6668.606934 218.102188 206757.96875 228.086456 282603.4375 234.019424 2508.647949 238.702148 2698.266602 246.097 177747.21875 264.107727 108276.476562 318.079041 4610.888672 318.118073 209219.125 318.156128 5606.267578 364.123932 235451.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344171 PEPMASS=386.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H21NO10/c16-10(17)3-1-2-8(13(21)22)15-9(14(23)24)6-7-25-12(20)5-4-11(18)19/h8-9,15H,1-7H2,(H,16,17)(H,18,19)(H,21,22)(H,23,24)/t8?,9-/m0/s1 INCHIAUX=DJTKVZBVECYQIM-GKAPJAKFSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344171 SCANS=1144 50.969151 1937.017334 51.963989 2073.730225 58.112961 1843.702515 87.016563 2175.762207 87.899986 2023.823853 92.549667 6789.412109 115.631104 2355.991943 141.015518 8472.649414 166.047729 9745.626953 178.083878 18512.783203 184.057999 6689.029297 196.057968 3460.824707 197.042114 49938.597656 206.078003 3173.996094 221.977448 2706.778564 222.074234 3372.037354 224.053055 15923.428711 225.037781 3791.378174 240.084412 3914.032959 241.054672 3415.163818 242.063232 77188.382812 250.067062 11330.365234 268.078888 15028.847656 278.098907 2646.968506 286.089386 18790.517578 350.085388 3227.789795 368.095703 12032.056641 386.105347 390406.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c16-13(17)8-4-7-12(14(18)19)15-10-9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,16,17)(H,18,19) INCHIAUX=DDMRKWJAMNCAQW-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344172 SCANS=1145 51.024071 17211.136719 55.0327 32412.990234 56.050659 21848.158203 66.533531 51465.222656 70.065697 15330.804688 71.050003 16324.047852 71.302856 15176.537109 75.009644 14859.902344 77.039642 67394.164062 79.054848 156915.109375 88.589684 17406.669922 92.550072 28281.416016 95.049591 56596.582031 95.310173 15963.24707 98.060516 466326.46875 99.044434 104695.960938 103.054527 199157.671875 103.060333 20847.775391 105.035217 20634.625 105.043083 28065.929688 105.051529 47226.105469 105.055634 223233.875 105.058533 177095.9375 105.070267 28246072.0 105.081627 148089.5 105.085152 175213.609375 105.089233 77994.289062 105.093323 38792.996094 105.101913 29990.818359 106.07357 444634.03125 116.070892 401710.875 122.096474 106003.25 128.070663 108040.828125 133.101105 179123.78125 134.104355 122889.585938 142.158447 16420.671875 143.085419 20033.050781 144.065475 647540.375 145.049423 86179.8125 146.096786 45032.921875 147.099838 46144.53125 147.420944 18032.507812 156.065231 44723.46875 160.112 551710.0625 162.076721 21694.306641 174.076218 142980.234375 202.122543 1754528.25 202.136978 37736.078125 220.088455 92645.25 220.097198 58113.980469 220.133026 13735832.0 220.168411 89618.1875 220.177658 95095.796875 220.189789 36747.570312 221.128555 14035.75293 222.13118 62365.523438 248.127808 1588257.25 266.028625 27015.146484 266.078705 136704.203125 266.091858 74382.773438 266.138092 21902488.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344173 PEPMASS=270.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO7S/c10-7(11)3-1-2-6(8(12)13)9-4-5-17(14,15)16/h6,9H,1-5H2,(H,10,11)(H,12,13)(H,14,15,16) INCHIAUX=MKFVOZRQYBWXNC-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344173 SCANS=1146 55.01899 58559.898438 57.734619 27681.382812 58.422859 33918.652344 60.77396 24522.84375 61.022289 24251.583984 61.32085 24750.101562 62.87484 25829.478516 83.865112 28584.900391 89.096024 27207.988281 92.548843 44077.839844 92.553864 69220.703125 96.081146 72992.945312 98.060493 192028.46875 99.04435 64017.230469 108.011589 75911.710938 116.039993 29962.351562 124.075737 212551.625 126.022133 313093.71875 142.086105 66212.367188 152.037262 56448.007812 163.15451 29044.214844 164.037384 7266283.0 164.065735 42571.945312 170.08107 2365797.5 172.096191 36292.625 188.037201 108000.601562 206.047852 8508434.0 224.058472 9102091.0 224.103287 58367.871094 234.042236 301487.78125 252.053421 1991829.625 270.063934 4464429.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344174 PEPMASS=292.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO7S/c10-7(11)3-1-2-6(8(12)13)9-4-5-17(14,15)16/h6,9H,1-5H2,(H,10,11)(H,12,13)(H,14,15,16) INCHIAUX=MKFVOZRQYBWXNC-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:2891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344174 SCANS=1147 50.111549 1690.820923 51.288078 1655.734009 58.29134 1966.70874 62.763771 2020.610229 63.154739 1765.543213 68.971413 1916.324951 76.134377 1801.681274 79.65802 1862.95459 92.548264 6307.617676 92.554817 9000.379883 118.782951 2364.974854 124.075752 11452.273438 130.050629 3246.282959 130.086517 4343.822754 132.976562 2254.085693 139.014526 2233.022705 142.085129 2015.677612 148.003906 6152.630859 148.039291 3385.799561 164.069412 3040.526123 168.064972 5040.134277 170.08107 20891.419922 173.737 2189.078613 182.081299 13548.113281 186.020096 4221.393066 192.063126 31235.78125 194.044708 9716.094727 200.092712 4042.226807 210.076157 4320.08252 228.006592 3000.297119 228.029861 147319.0 229.090912 3699.53418 236.044586 2584.820312 246.040497 507261.625 246.093536 18770.023438 246.133286 8003.037598 265.932007 2346.099121 274.035248 110878.34375 292.011047 5080.797363 292.045898 278862.90625 292.134094 3736.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016344175 PEPMASS=305.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H20N2O4/c19-15(20)7-3-6-14(16(21)22)17-9-8-11-10-18-13-5-2-1-4-12(11)13/h1-2,4-5,10,14,17-18H,3,6-9H2,(H,19,20)(H,21,22) INCHIAUX=QMMMSCAUTNCGEY-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344175 SCANS=1148 80.716843 2003.987183 92.549469 4557.416504 92.554939 4818.253418 98.088501 2264.731201 105.070229 177332.515625 105.075981 2230.931885 106.073471 14884.578125 121.584846 2015.403809 122.096588 40052.105469 123.09993 21384.382812 140.070435 4810.04834 143.072388 2855.894287 144.080399 3944.309814 145.083069 2486.4646 155.081192 3240.03418 155.134918 2684.302979 159.066864 2296.385254 160.074982 2679.469482 162.09137 2585.815918 167.134186 4414.849609 174.091217 188421.078125 183.076263 8465.485352 184.160843 3258.333252 201.087296 15368.09668 204.10202 8380.900391 237.78067 2217.57666 259.144989 5305.405762 260.200287 6534.630859 287.138641 49953.523438 292.449097 2311.668457 305.149139 345472.46875 305.258911 5651.686523 END IONS BEGIN IONS TITLE=CCMSLIB00016344176 PEPMASS=305.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H20N2O4/c19-15(20)7-3-6-14(16(21)22)17-9-8-11-10-18-13-5-2-1-4-12(11)13/h1-2,4-5,10,14,17-18H,3,6-9H2,(H,19,20)(H,21,22) INCHIAUX=QMMMSCAUTNCGEY-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344176 SCANS=1149 50.450699 1590.786621 50.936829 1739.263062 58.405182 2022.806641 62.375778 1739.336792 90.55043 2280.186279 92.550911 4101.635254 98.060364 3451.967285 128.070755 22717.087891 132.08078 20925.519531 144.08078 794877.6875 144.104248 7236.187012 156.065277 8537.292969 167.299561 2381.980957 174.076035 50910.542969 186.255615 2278.322021 236.375702 2226.968018 238.29599 2561.498047 298.598389 2048.864014 305.148865 60595.15625 305.20636 5354.676758 END IONS BEGIN IONS TITLE=CCMSLIB00016344177 PEPMASS=327.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H20N2O4/c19-15(20)7-3-6-14(16(21)22)17-9-8-11-10-18-13-5-2-1-4-12(11)13/h1-2,4-5,10,14,17-18H,3,6-9H2,(H,19,20)(H,21,22) INCHIAUX=QMMMSCAUTNCGEY-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344177 SCANS=1150 50.933521 1739.126465 57.44286 1731.359375 63.165199 1871.408813 66.812569 1813.557129 88.485977 2022.366455 92.551849 7910.49707 132.250702 2051.269775 144.080658 10286.355469 152.068039 6205.666016 166.048065 10091.447266 167.031815 2997.465332 183.089355 9882.543945 184.058212 15353.118164 196.057846 22393.771484 231.219452 2682.582275 265.129791 4803.849609 281.125214 5770.339844 283.140839 2234.227295 309.120697 71185.0 327.131042 148488.640625 336.225616 2696.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016344178 PEPMASS=282.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c16-11-6-4-10(5-7-11)8-9-15-12(14(19)20)2-1-3-13(17)18/h4-7,12,15-16H,1-3,8-9H2,(H,17,18)(H,19,20) INCHIAUX=XHOVZXJSVFFJJA-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch2_P7_B1.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344178 SCANS=1151 53.6759 1717.721802 61.02055 1780.230591 64.065552 1996.754272 75.199448 1944.747437 91.054657 2745.397705 92.550453 7386.226074 93.070389 6092.575195 103.054619 4271.586914 116.070808 5308.629395 121.064972 425675.375 133.101089 2647.570312 144.06514 7063.197266 144.080734 5899.212891 155.594803 2128.469727 156.050491 5195.484863 162.076035 28943.765625 168.643356 2018.887207 180.036133 2168.137207 188.028442 4122.994141 236.077011 5926.55127 236.128174 16164.992188 238.092773 11378.523438 238.11879 17895.503906 251.099152 2049.661865 264.071625 3895.734131 264.117126 4029.145996 282.082489 462826.0625 282.131409 150905.96875 282.621552 2340.175049 END IONS BEGIN IONS TITLE=CCMSLIB00016344179 PEPMASS=226.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCS INCHI=InChI=1S/C11H15NO2S/c13-11(14)10(12-6-7-15)8-9-4-2-1-3-5-9/h1-5,10,12,15H,6-8H2,(H,13,14) INCHIAUX=FHIDJYQAARZFSG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344179 SCANS=1152 60.429798 56746.804688 61.011452 865140.125 70.55072 58375.996094 71.474098 55559.863281 71.829132 61476.59375 90.382301 59728.796875 91.054657 279184.9375 91.660156 52431.363281 92.553322 236905.0625 105.033943 83122.492188 106.065422 1286707.625 121.064857 13751329.0 135.091415 93936.984375 135.174515 64285.855469 147.19696 65871.296875 149.059555 34268764.0 149.08429 253851.03125 160.950195 71751.15625 161.264099 70992.28125 166.057236 63346.492188 166.068405 2416168.0 166.085983 5755647.5 167.054977 70207.8125 167.070068 254059.921875 209.06282 109624.578125 217.102936 60714.4375 226.06636 149237.40625 226.089264 4262550.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344180 PEPMASS=226.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCS INCHI=InChI=1S/C11H15NO2S/c13-11(14)10(12-6-7-15)8-9-4-2-1-3-5-9/h1-5,10,12,15H,6-8H2,(H,13,14) INCHIAUX=FHIDJYQAARZFSG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344180 SCANS=1153 51.904671 4650.382812 56.050201 26643.103516 56.393261 5144.441406 61.011379 5305.580566 74.024399 12691.898438 74.060638 16711.056641 75.007057 30161.951172 75.027184 7143.141113 90.037643 7727.646484 91.054718 1784605.0 92.033577 20053.599609 92.057983 40568.339844 92.550774 17300.59375 93.06131 21862.75 100.039497 36701.734375 100.219612 5749.10498 101.042618 14842.134766 101.574707 5481.796387 102.044197 5808.854004 102.055313 144338.75 102.061684 9927.442383 103.058884 10536.566406 104.059341 11543.757812 106.065437 131581.109375 106.072708 5959.485352 107.068939 11036.154297 108.047943 7819.895996 118.065132 15173.455078 120.080772 53124.132812 121.064972 25323.349609 125.022636 6923.829102 132.08075 61843.878906 137.041824 86016.0625 138.045319 41747.070312 139.028931 9318.557617 139.037613 571869.1875 139.047928 43342.050781 144.080658 56071.632812 144.595062 6696.616699 149.059387 53151.25 164.071274 11202.768555 166.085892 30352.396484 178.068039 40138.921875 178.1418 12683.020508 179.072052 13451.063477 180.064377 439060.625 180.083969 158911.34375 180.14859 6092.440918 190.08638 9334.214844 207.579407 6569.616699 208.057785 67142.9375 209.063202 43572.925781 209.62114 6516.995117 226.070297 627711.375 226.089081 207246.984375 226.136871 7176.050781 226.154434 7661.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016344181 PEPMASS=270.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4S/c14-11(15)9(13-10(7-18)12(16)17)6-8-4-2-1-3-5-8/h1-5,9-10,13,18H,6-7H2,(H,14,15)(H,16,17) INCHIAUX=PZSYCDWEXWRJFU-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344181 SCANS=1154 52.508499 65200.964844 53.143669 85652.9375 56.115231 68818.554688 62.489479 76942.90625 91.054443 171525.34375 92.54995 165489.75 92.555061 194677.703125 105.00058 94382.382812 106.065338 341412.03125 110.201691 89543.476562 118.409622 100692.328125 121.05587 233208.953125 121.064873 8389291.0 121.352509 100490.0625 136.468323 88040.625 149.05957 12845315.0 164.052414 561022.5 166.085938 171242.125 210.057892 2052230.375 214.080566 110342.84375 224.073273 796465.75 224.093445 138401.34375 270.079224 1357220.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344182 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=OTPWUGXQKVKIMI-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344182 SCANS=1155 55.785419 18094.921875 58.063068 34338.316406 58.06599 716796.5625 65.064407 13634.763672 74.278923 13964.47168 78.237793 13657.863281 86.060753 19259.490234 90.977051 17106.537109 91.054649 29914.314453 92.553719 96763.53125 95.049156 17346.597656 101.39959 18249.732422 105.07016 256724.859375 114.055443 19992.619141 120.081146 27382.384766 131.049377 39935.351562 132.080811 372244.0 134.096375 3652817.5 160.098175 32007.833984 160.111877 1780614.0 162.091293 72540.25 166.085953 27286.292969 177.138443 955759.625 177.154602 30478.914062 178.085968 105029.21875 178.122009 34170.070312 205.133347 108935.796875 206.117325 5685372.5 223.143784 4868193.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344183 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=OTPWUGXQKVKIMI-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344183 SCANS=1156 54.491409 18833.390625 55.994228 19133.306641 57.045559 51475.691406 58.065941 89958.695312 59.061161 39643.414062 70.10923 20239.09375 71.015503 20638.482422 71.209923 21996.505859 73.076714 574327.1875 74.084587 185614.078125 75.092377 98413.359375 91.054611 281407.40625 91.059669 30029.216797 91.640732 21025.509766 92.550919 90788.15625 99.092102 563520.0 104.107323 29456.828125 105.070198 341289.96875 110.582443 27296.011719 118.065277 2380714.5 120.080879 108408.648438 131.049332 56347.414062 133.065018 56830.546875 135.091553 3848811.25 148.11174 26110.630859 160.111649 171162.203125 177.106445 124094.90625 177.112961 101233.664062 177.138397 16291747.0 177.164352 64415.886719 177.170959 126960.140625 177.207153 29096.447266 181.096863 1298207.125 220.643814 25853.230469 223.060974 29405.140625 223.143723 5987688.5 223.189148 35156.59375 244.841339 24699.798828 END IONS BEGIN IONS TITLE=CCMSLIB00016344184 PEPMASS=245.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-7-4-8-14-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=OTPWUGXQKVKIMI-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344184 SCANS=1157 53.3083 6588.485352 61.28088 8255.865234 92.548714 10783.047852 92.553741 19498.398438 97.073883 33862.640625 115.868103 7773.383301 127.707993 7162.964844 131.142487 7326.390625 138.834885 7546.541992 188.067841 21490.070312 199.119415 15440.443359 228.098618 53809.34375 245.125687 2682044.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344185 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H26N4O4/c1-19-17(20-10-6-9-13(18)15(22)23)21(2)14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11,18H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t13-,14?/m0/s1 INCHIAUX=GKTSXFPSDMHMBE-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344185 SCANS=1158 52.14267 14450.80957 52.912102 13809.731445 61.363239 15372.90625 70.065948 120736.320312 71.061028 22076.951172 82.222099 19706.400391 88.082588 26156.652344 88.087502 384065.3125 92.552521 91954.617188 101.706032 17262.304688 106.01828 16793.578125 113.07122 104342.820312 114.102943 39207.148438 115.110603 118808.945312 116.070877 84941.320312 141.102295 26167.570312 142.133789 24268.734375 144.509293 20310.392578 158.128662 1354208.125 159.160248 56784.484375 172.112671 37586.738281 174.050171 140014.8125 174.127579 288144.125 186.122879 29037.697266 187.131027 25184.501953 188.139877 21251.878906 202.141983 114652.40625 203.150085 505032.8125 216.148972 43534.347656 217.133362 270360.28125 218.117294 1833095.5 220.132889 154525.640625 249.963837 18224.595703 261.12381 105665.625 261.20694 56483.882812 262.154266 56679.59375 263.139008 85630.359375 264.122742 740288.125 278.149261 47039.589844 286.40094 26929.609375 304.683624 20736.619141 306.144928 164900.78125 307.211792 42079.632812 351.131989 72789.65625 351.202087 5516744.0 351.290039 31453.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344186 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H26N4O4/c1-19-17(20-10-6-9-13(18)15(22)23)21(2)14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11,18H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t13-,14?/m0/s1 INCHIAUX=GKTSXFPSDMHMBE-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344186 SCANS=1159 53.76878 2008.87439 57.14455 1912.89917 64.033943 2212.173584 70.065819 11312.011719 71.06105 3062.756104 71.07634 2244.324463 72.081398 2029.61792 88.087479 38630.140625 113.071243 6556.942871 114.102699 6654.96875 115.110428 10373.503906 116.070587 9428.74707 120.080963 3916.848389 141.102051 5808.675293 147.099884 4457.986328 158.128647 147657.875 158.141891 5311.454102 159.159698 4009.133301 172.111496 4418.363281 174.127563 34749.808594 184.096603 4988.704102 186.123764 3967.760742 187.131088 2409.647461 202.142746 12551.370117 203.150116 46575.871094 216.148773 5647.322266 217.133484 22446.34375 218.095474 5439.138672 218.117279 164917.28125 220.132507 16764.314453 261.123993 11349.424805 261.206543 6976.589355 262.15448 5212.457031 263.139496 5334.830078 264.122559 52252.554688 266.340881 2380.751953 306.144073 15512.404297 351.202087 405159.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016344187 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H26N4O4/c1-19-17(20-10-6-9-13(18)15(22)23)21(2)14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11,18H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t13-,14?/m0/s1 INCHIAUX=GKTSXFPSDMHMBE-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344187 SCANS=1160 57.213619 2057.040039 60.059319 2226.149414 61.182388 2354.314697 70.065903 20509.958984 71.049812 2802.195557 71.060966 5909.283691 72.081444 4253.124512 88.087471 50028.601562 90.976982 15158.707031 92.551247 6012.722168 96.89222 2683.134766 112.722656 2357.621094 113.071167 18235.125 114.102753 10844.362305 115.110527 17518.224609 116.071091 13465.995117 128.071091 2835.349609 141.102386 9467.530273 142.13385 5091.288574 147.100052 4956.333496 148.03447 19466.363281 158.092438 5156.128418 158.128647 247904.578125 158.963745 11189.133789 159.160202 9250.275391 166.085526 2880.214111 172.112015 7001.388184 174.050369 4501.002441 174.127563 55996.25 180.007034 2406.774902 186.12326 6972.321777 187.13092 4548.208496 188.140305 3602.607666 202.142242 25785.587891 203.150223 82508.140625 216.149323 8277.084961 217.133331 44127.441406 218.117325 247963.234375 220.13269 27668.339844 226.952606 3024.707275 260.14032 6877.398926 261.122925 14728.569336 261.207458 9064.736328 261.379089 2682.668701 262.154541 7404.536621 263.138947 10119.867188 264.122803 83138.195312 281.123322 3594.67627 283.130127 8777.730469 306.144592 32820.0625 307.212524 9550.118164 349.400055 3062.204346 351.130951 24863.740234 351.202209 745790.75 363.978119 2386.83374 364.030792 2931.858887 END IONS BEGIN IONS TITLE=CCMSLIB00016344188 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H26N4O4/c1-19-17(20-10-6-9-13(18)15(22)23)21(2)14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11,18H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t13-,14?/m0/s1 INCHIAUX=GKTSXFPSDMHMBE-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344188 SCANS=1161 56.0177 1767.593872 67.19326 2226.01416 68.636093 3006.130127 70.06588 18446.761719 71.049873 3138.586914 71.061096 4198.083984 72.081177 3940.344238 88.08255 3579.190186 88.087502 57855.816406 92.553467 6926.375 97.738579 2680.802979 99.387947 2486.342041 100.087517 2372.272217 108.591217 2588.651611 113.071091 12501.269531 114.102692 10629.499023 115.110527 17831.828125 116.070953 16824.691406 120.080673 5238.772461 131.049088 3370.581787 141.10202 8939.574219 141.293213 2199.851807 141.345612 2609.079346 142.133789 3254.41333 149.058258 2798.520752 158.092697 3157.330811 158.128616 249465.234375 159.160217 9911.157227 161.408386 2954.701904 166.085938 2821.543213 168.835022 2398.816895 172.111435 6473.054199 174.127625 54351.613281 186.123123 5160.765137 188.138031 3188.264404 190.122437 5219.836914 202.142609 19420.201172 203.149994 75277.664062 216.149338 7475.911133 217.133041 44229.796875 218.117233 266588.125 220.133057 26390.664062 260.139282 7830.495117 261.123779 16033.583008 261.20636 6785.061523 262.154877 8679.806641 263.138519 8909.068359 264.122528 86534.960938 285.104095 2622.578613 288.135254 2735.459473 306.144073 30323.242188 306.176117 4098.299805 307.21286 7142.981934 333.191101 2887.661377 351.131134 13210.410156 351.148163 2616.222412 351.202057 775882.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344189 PEPMASS=373.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H26N4O4/c1-19-17(20-10-6-9-13(18)15(22)23)21(2)14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,6,9-11,18H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t13-,14?/m0/s1 INCHIAUX=GKTSXFPSDMHMBE-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344189 SCANS=1162 50.78437 2384.953857 50.980999 3006.512451 62.982361 13433.613281 69.277313 2732.025146 70.065857 4720.919434 77.154449 3065.299561 88.054817 3711.597168 88.087387 3655.286133 90.977089 5254.965332 92.551109 16469.144531 93.042679 4638.999023 110.068863 4971.619629 132.99826 4358.587891 135.052887 8413.823242 136.036392 8409.857422 136.084244 4551.584473 137.068451 42264.074219 138.052444 22090.181641 140.118073 71265.0 142.133881 6835.568359 153.028397 4048.634033 158.129196 8292.568359 162.099716 12513.050781 174.050003 1370491.75 174.080872 8137.613281 175.054062 21546.292969 175.066223 4406.875977 180.073715 29432.998047 181.141891 8207.192383 188.067947 43975.128906 190.095016 15424.950195 205.106659 3630.756836 206.089386 7460.292969 207.099243 9850.632812 207.12149 49620.417969 208.105255 37474.585938 210.049896 10435.762695 210.119446 3692.734375 214.1203 7167.338379 220.208588 3511.880859 221.610321 4351.498047 225.060806 4402.412598 225.131866 70289.976562 238.133057 18100.388672 238.154205 3515.682373 239.115738 25790.447266 240.099762 14149.241211 242.037003 33340.0 242.114014 4629.039062 252.06015 7973.208984 253.063232 10256.514648 257.125671 4200.434082 259.069916 10683.017578 260.073822 43579.621094 266.125763 5021.243652 283.104919 4331.433105 283.18988 28705.300781 284.173431 4601.050293 285.120422 234465.484375 286.104675 88707.992188 303.131805 5049.329102 305.104736 4484.69873 309.168396 25416.298828 310.024384 96363.671875 310.11554 82529.0625 327.178406 32876.269531 328.125946 57523.472656 334.008759 9120.708984 355.173615 298874.875 356.160309 6598.594727 373.116302 23154.580078 373.184052 342895.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344190 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C17H26N4O4/c1-18-17(19-2)20-10-6-9-13(15(22)23)21-14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,21H,6,9-11H2,1-2H3,(H,22,23)(H,24,25)(H2,18,19,20)/t13-,14?/m0/s1 INCHIAUX=NOWSODMTBJZCTB-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344190 SCANS=1163 52.14267 14450.80957 52.912102 13809.731445 61.363239 15372.90625 70.065948 120736.320312 71.061028 22076.951172 82.222099 19706.400391 88.082588 26156.652344 88.087502 384065.3125 92.552521 91954.617188 101.706032 17262.304688 106.01828 16793.578125 113.07122 104342.820312 114.102943 39207.148438 115.110603 118808.945312 116.070877 84941.320312 141.102295 26167.570312 142.133789 24268.734375 144.509293 20310.392578 158.128662 1354208.125 159.160248 56784.484375 172.112671 37586.738281 174.050171 140014.8125 174.127579 288144.125 186.122879 29037.697266 187.131027 25184.501953 188.139877 21251.878906 202.141983 114652.40625 203.150085 505032.8125 216.148972 43534.347656 217.133362 270360.28125 218.117294 1833095.5 220.132889 154525.640625 249.963837 18224.595703 261.12381 105665.625 261.20694 56483.882812 262.154266 56679.59375 263.139008 85630.359375 264.122742 740288.125 278.149261 47039.589844 286.40094 26929.609375 304.683624 20736.619141 306.144928 164900.78125 307.211792 42079.632812 351.131989 72789.65625 351.202087 5516744.0 351.290039 31453.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344191 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C17H26N4O4/c1-18-17(19-2)20-10-6-9-13(15(22)23)21-14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,21H,6,9-11H2,1-2H3,(H,22,23)(H,24,25)(H2,18,19,20)/t13-,14?/m0/s1 INCHIAUX=NOWSODMTBJZCTB-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344191 SCANS=1164 53.76878 2008.87439 57.14455 1912.89917 64.033943 2212.173584 70.065819 11312.011719 71.06105 3062.756104 71.07634 2244.324463 72.081398 2029.61792 88.087479 38630.140625 113.071243 6556.942871 114.102699 6654.96875 115.110428 10373.503906 116.070587 9428.74707 120.080963 3916.848389 141.102051 5808.675293 147.099884 4457.986328 158.128647 147657.875 158.141891 5311.454102 159.159698 4009.133301 172.111496 4418.363281 174.127563 34749.808594 184.096603 4988.704102 186.123764 3967.760742 187.131088 2409.647461 202.142746 12551.370117 203.150116 46575.871094 216.148773 5647.322266 217.133484 22446.34375 218.095474 5439.138672 218.117279 164917.28125 220.132507 16764.314453 261.123993 11349.424805 261.206543 6976.589355 262.15448 5212.457031 263.139496 5334.830078 264.122559 52252.554688 266.340881 2380.751953 306.144073 15512.404297 351.202087 405159.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016344192 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C17H26N4O4/c1-18-17(19-2)20-10-6-9-13(15(22)23)21-14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,21H,6,9-11H2,1-2H3,(H,22,23)(H,24,25)(H2,18,19,20)/t13-,14?/m0/s1 INCHIAUX=NOWSODMTBJZCTB-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344192 SCANS=1165 57.213619 2057.040039 60.059319 2226.149414 61.182388 2354.314697 70.065903 20509.958984 71.049812 2802.195557 71.060966 5909.283691 72.081444 4253.124512 88.087471 50028.601562 90.976982 15158.707031 92.551247 6012.722168 96.89222 2683.134766 112.722656 2357.621094 113.071167 18235.125 114.102753 10844.362305 115.110527 17518.224609 116.071091 13465.995117 128.071091 2835.349609 141.102386 9467.530273 142.13385 5091.288574 147.100052 4956.333496 148.03447 19466.363281 158.092438 5156.128418 158.128647 247904.578125 158.963745 11189.133789 159.160202 9250.275391 166.085526 2880.214111 172.112015 7001.388184 174.050369 4501.002441 174.127563 55996.25 180.007034 2406.774902 186.12326 6972.321777 187.13092 4548.208496 188.140305 3602.607666 202.142242 25785.587891 203.150223 82508.140625 216.149323 8277.084961 217.133331 44127.441406 218.117325 247963.234375 220.13269 27668.339844 226.952606 3024.707275 260.14032 6877.398926 261.122925 14728.569336 261.207458 9064.736328 261.379089 2682.668701 262.154541 7404.536621 263.138947 10119.867188 264.122803 83138.195312 281.123322 3594.67627 283.130127 8777.730469 306.144592 32820.0625 307.212524 9550.118164 349.400055 3062.204346 351.130951 24863.740234 351.202209 745790.75 363.978119 2386.83374 364.030792 2931.858887 END IONS BEGIN IONS TITLE=CCMSLIB00016344193 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C17H26N4O4/c1-18-17(19-2)20-10-6-9-13(15(22)23)21-14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,21H,6,9-11H2,1-2H3,(H,22,23)(H,24,25)(H2,18,19,20)/t13-,14?/m0/s1 INCHIAUX=NOWSODMTBJZCTB-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344193 SCANS=1166 56.0177 1767.593872 67.19326 2226.01416 68.636093 3006.130127 70.06588 18446.761719 71.049873 3138.586914 71.061096 4198.083984 72.081177 3940.344238 88.08255 3579.190186 88.087502 57855.816406 92.553467 6926.375 97.738579 2680.802979 99.387947 2486.342041 100.087517 2372.272217 108.591217 2588.651611 113.071091 12501.269531 114.102692 10629.499023 115.110527 17831.828125 116.070953 16824.691406 120.080673 5238.772461 131.049088 3370.581787 141.10202 8939.574219 141.293213 2199.851807 141.345612 2609.079346 142.133789 3254.41333 149.058258 2798.520752 158.092697 3157.330811 158.128616 249465.234375 159.160217 9911.157227 161.408386 2954.701904 166.085938 2821.543213 168.835022 2398.816895 172.111435 6473.054199 174.127625 54351.613281 186.123123 5160.765137 188.138031 3188.264404 190.122437 5219.836914 202.142609 19420.201172 203.149994 75277.664062 216.149338 7475.911133 217.133041 44229.796875 218.117233 266588.125 220.133057 26390.664062 260.139282 7830.495117 261.123779 16033.583008 261.20636 6785.061523 262.154877 8679.806641 263.138519 8909.068359 264.122528 86534.960938 285.104095 2622.578613 288.135254 2735.459473 306.144073 30323.242188 306.176117 4098.299805 307.21286 7142.981934 333.191101 2887.661377 351.131134 13210.410156 351.148163 2616.222412 351.202057 775882.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344194 PEPMASS=373.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C17H26N4O4/c1-18-17(19-2)20-10-6-9-13(15(22)23)21-14(16(24)25)11-12-7-4-3-5-8-12/h3-5,7-8,13-14,21H,6,9-11H2,1-2H3,(H,22,23)(H,24,25)(H2,18,19,20)/t13-,14?/m0/s1 INCHIAUX=NOWSODMTBJZCTB-LSLKUGRBSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344194 SCANS=1167 50.78437 2384.953857 50.980999 3006.512451 62.982361 13433.613281 69.277313 2732.025146 70.065857 4720.919434 77.154449 3065.299561 88.054817 3711.597168 88.087387 3655.286133 90.977089 5254.965332 92.551109 16469.144531 93.042679 4638.999023 110.068863 4971.619629 132.99826 4358.587891 135.052887 8413.823242 136.036392 8409.857422 136.084244 4551.584473 137.068451 42264.074219 138.052444 22090.181641 140.118073 71265.0 142.133881 6835.568359 153.028397 4048.634033 158.129196 8292.568359 162.099716 12513.050781 174.050003 1370491.75 174.080872 8137.613281 175.054062 21546.292969 175.066223 4406.875977 180.073715 29432.998047 181.141891 8207.192383 188.067947 43975.128906 190.095016 15424.950195 205.106659 3630.756836 206.089386 7460.292969 207.099243 9850.632812 207.12149 49620.417969 208.105255 37474.585938 210.049896 10435.762695 210.119446 3692.734375 214.1203 7167.338379 220.208588 3511.880859 221.610321 4351.498047 225.060806 4402.412598 225.131866 70289.976562 238.133057 18100.388672 238.154205 3515.682373 239.115738 25790.447266 240.099762 14149.241211 242.037003 33340.0 242.114014 4629.039062 252.06015 7973.208984 253.063232 10256.514648 257.125671 4200.434082 259.069916 10683.017578 260.073822 43579.621094 266.125763 5021.243652 283.104919 4331.433105 283.18988 28705.300781 284.173431 4601.050293 285.120422 234465.484375 286.104675 88707.992188 303.131805 5049.329102 305.104736 4484.69873 309.168396 25416.298828 310.024384 96363.671875 310.11554 82529.0625 327.178406 32876.269531 328.125946 57523.472656 334.008759 9120.708984 355.173615 298874.875 356.160309 6598.594727 373.116302 23154.580078 373.184052 342895.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344195 PEPMASS=399.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O7S/c20-14(19-13(9-27)17(25)26)7-6-11(15(21)22)18-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,11-13,18,27H,6-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t11-,12?,13-/m0/s1 INCHIAUX=UXDACVBDARXMTD-RXTYADHFSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344195 SCANS=1168 55.21368 2226.282471 58.995838 3665.034912 65.916557 2621.899902 70.435097 2384.749756 75.103912 2637.678955 76.022133 5954.650391 84.045013 45421.554688 85.029037 3330.1521 86.990494 5603.960938 91.054832 3100.302734 92.550484 4632.206543 102.055038 3810.825928 103.816978 2234.854736 104.401268 2255.069092 105.000587 9436.74707 120.080994 23340.103516 122.027122 28694.439453 130.04039 4526.901855 130.049927 78910.445312 130.064728 4102.619141 133.43248 2396.212158 142.032074 60584.570312 158.096222 14284.955078 166.086029 47053.984375 168.080627 13077.487305 169.064423 4930.446289 170.026672 5342.976562 172.042862 3747.945801 186.091202 326804.125 188.03746 147193.0625 204.101837 65433.074219 206.047226 3268.866699 214.086273 7325.003418 216.033066 14840.994141 224.074127 3109.463623 232.096588 710057.4375 234.042709 290680.09375 250.107498 6266.624023 278.102264 18561.841797 307.111023 14806.421875 335.105469 3966.918945 353.116211 146778.859375 353.154694 3280.003906 381.111664 3391.722412 399.067963 5114.682617 399.121368 150823.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016344196 PEPMASS=399.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O7S/c20-14(19-13(9-27)17(25)26)7-6-11(15(21)22)18-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,11-13,18,27H,6-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t11-,12?,13-/m0/s1 INCHIAUX=UXDACVBDARXMTD-RXTYADHFSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344196 SCANS=1169 60.967201 2292.405029 84.044937 47287.449219 85.028969 2897.988037 86.990494 4314.284668 91.054764 6707.95752 92.551857 3932.049072 102.05526 7073.577637 103.054466 3412.604248 105.000717 9224.885742 112.353172 2547.385742 120.072197 3954.972168 120.080742 34666.617188 122.026909 23351.220703 130.049774 81923.460938 131.04895 4979.113281 141.971115 3011.849854 142.031952 90699.96875 143.648163 2567.335693 144.675461 2411.970215 158.09613 13388.787109 159.325333 2938.281982 166.08606 83326.6875 168.080215 5561.081543 169.064499 5368.458984 170.026428 5970.730469 171.555389 2752.3125 172.042328 2884.279297 184.075394 4894.365234 186.091064 429269.75 188.037354 191090.296875 188.062378 3944.769287 204.101578 72765.953125 206.047104 4004.38916 211.034882 3498.441406 214.08606 7418.933105 214.698212 2599.722656 216.031967 15362.330078 232.096436 675205.875 234.042618 372510.5625 235.417633 2778.561523 241.677841 2797.658936 250.1073 13051.142578 260.091492 9563.041016 278.101318 30360.523438 293.607666 3055.003418 307.109406 15784.492188 353.115997 197942.078125 353.160797 6637.90332 399.067596 6975.759766 399.121277 216318.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016344197 PEPMASS=399.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O7S/c20-14(19-13(9-27)17(25)26)7-6-11(15(21)22)18-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,11-13,18,27H,6-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t11-,12?,13-/m0/s1 INCHIAUX=UXDACVBDARXMTD-RXTYADHFSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:3633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344197 SCANS=1170 61.775539 2245.676514 62.933041 2258.733154 65.695633 1974.163452 67.053146 2145.764648 71.09037 2140.747559 76.818916 2450.337158 84.044991 16282.890625 91.055222 3158.788818 91.856644 2569.023926 92.552223 3174.172363 92.628479 2825.483398 94.459198 2254.92041 98.186279 2479.756592 103.933853 2950.750244 105.000313 5476.971191 105.148827 2487.763428 120.080917 18119.490234 122.027206 9659.482422 130.049881 42706.847656 135.482498 2974.295898 142.032013 48109.960938 144.693726 2312.294922 158.096451 6856.841797 166.086166 39365.660156 168.081055 6524.182617 180.894379 2566.81543 186.078171 3673.143799 186.091141 215800.4375 188.03743 93394.882812 190.050995 2555.250244 201.477676 2437.524902 204.101669 38534.492188 216.032394 8936.796875 232.096542 305260.875 234.042709 174609.234375 250.107254 5839.04834 260.091553 7062.320801 271.705719 2395.991699 278.102356 13539.974609 281.149353 2309.873779 299.186127 2367.394043 307.110779 7337.210938 311.780548 2812.172852 318.475067 2769.419678 335.107422 3661.730225 353.115814 87069.867188 353.159546 3050.675049 395.163391 2686.299316 399.121429 95927.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016344198 PEPMASS=421.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O7S/c20-14(19-13(9-27)17(25)26)7-6-11(15(21)22)18-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,11-13,18,27H,6-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t11-,12?,13-/m0/s1 INCHIAUX=UXDACVBDARXMTD-RXTYADHFSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344198 SCANS=1171 66.280586 2154.791748 66.837723 2422.052002 75.134033 2621.675537 92.40464 2201.917725 92.548332 7298.01709 92.554977 8344.750977 97.927429 2342.724609 144.008865 6683.089355 152.031464 6001.310059 164.454956 2451.025879 168.685059 2189.552979 176.532211 2484.86499 210.019196 3011.540771 228.029449 3219.629395 256.025391 9594.967773 273.051056 11864.191406 300.083679 47609.601562 318.094208 7904.60498 421.103241 98836.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016344199 PEPMASS=421.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O7S/c20-14(19-13(9-27)17(25)26)7-6-11(15(21)22)18-12(16(23)24)8-10-4-2-1-3-5-10/h1-5,11-13,18,27H,6-9H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/t11-,12?,13-/m0/s1 INCHIAUX=UXDACVBDARXMTD-RXTYADHFSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344199 SCANS=1172 59.967491 1960.734131 61.23856 1907.925659 70.285583 2111.804932 78.217033 2534.264648 88.037827 2285.678711 103.705048 2603.859863 152.031448 6245.565918 203.833405 2612.38623 246.054459 3121.056641 256.024323 4050.558838 273.051331 9158.107422 298.77121 2668.539551 300.083954 27682.052734 315.573212 2622.9646 318.093689 8615.644531 319.023041 2827.877197 331.104736 3236.026611 342.532654 2996.013916 376.653931 2750.582275 421.102783 75363.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016344200 PEPMASS=328.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC(Cc1ccccc1)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H21NO7/c17-7-11(13(20)14(21)12(19)8-18)16-10(15(22)23)6-9-4-2-1-3-5-9/h1-5,7,10-14,16,18-21H,6,8H2,(H,22,23)/t10?,11-,12+,13+,14+/m0/s1 INCHIAUX=RMEVYHQODIKILA-ZPJPVDRXSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344200 SCANS=1173 50.363811 2133.409668 55.377998 2644.701904 55.71909 2495.822754 58.772739 3259.862305 65.020554 2325.841553 69.033997 2717.554199 85.028931 9515.428711 91.054733 29714.048828 92.5541 10331.474609 95.843727 2368.320801 96.044746 3360.018799 97.028732 13893.283203 99.044434 12608.917969 101.023697 7259.640625 103.054642 9560.891602 105.070107 6415.629395 107.049698 6954.45459 109.028023 3731.114014 112.039146 4163.97168 112.533752 3431.730957 117.05484 15827.121094 117.621933 2875.772949 119.072792 3927.465332 120.080917 137479.640625 126.055328 3811.144775 127.039124 25685.216797 129.069763 4823.489258 130.065353 7468.987305 131.04924 23189.998047 132.080505 13558.779297 134.096268 3166.39502 143.057983 5182.518066 144.065033 7343.27832 144.081039 15431.868164 146.096024 22341.466797 149.059708 9886.800781 156.080734 27484.150391 158.096634 15197.519531 162.091125 38033.78125 166.086075 57700.929688 168.080673 4547.70166 170.096024 5418.038574 172.074707 3150.729736 174.091141 71204.75 178.086227 6544.263672 182.095322 6479.158691 186.091003 24183.548828 188.108154 4689.916016 190.08606 3294.972656 192.006439 12813.572266 192.087418 2020.817871 192.101761 65617.765625 192.117676 1990.272095 197.018021 8923.65918 198.016251 2846.65625 198.091034 12343.547852 200.1064 14260.020508 202.085999 3734.040039 203.593811 2810.707031 204.10112 3739.881104 208.096359 37877.628906 210.090775 7244.244629 216.101227 13752.021484 218.117783 7423.654785 220.07605 6404.552246 220.096451 81460.078125 227.028519 9316.100586 228.101471 28123.714844 232.096222 25047.613281 236.127899 6580.049316 244.096527 135208.5625 246.086288 3301.808594 246.112198 140429.265625 258.864044 2846.156982 262.107483 4905.473633 264.093597 5795.648926 264.122772 272659.90625 274.106812 33808.808594 278.011292 3595.387695 282.13269 15444.014648 292.117462 284911.21875 310.127991 467328.75 328.139343 15850.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016344201 PEPMASS=350.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC(Cc1ccccc1)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H21NO7/c17-7-11(13(20)14(21)12(19)8-18)16-10(15(22)23)6-9-4-2-1-3-5-9/h1-5,7,10-14,16,18-21H,6,8H2,(H,22,23)/t10?,11-,12+,13+,14+/m0/s1 INCHIAUX=RMEVYHQODIKILA-ZPJPVDRXSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344201 SCANS=1174 54.869171 3487.839844 56.561291 3482.201904 59.117641 3373.615234 61.10643 3576.798096 65.269432 3421.597412 72.845917 3818.062256 72.887772 3543.942139 74.2015 4333.476074 87.529137 4583.405762 113.021004 15695.075195 143.031418 153754.484375 143.046021 12650.769531 168.064499 6966.514648 168.078247 19963.804688 169.643295 4577.203125 185.042419 5986.131348 186.089447 11267.18457 188.067444 9387.963867 198.088913 44107.050781 201.060989 5077.882812 202.068466 11641.969727 230.07843 973268.5625 242.079224 6349.378906 254.078415 17663.220703 255.049805 8189.72998 260.088928 61176.636719 270.109589 39990.894531 288.120605 17091.326172 306.130737 16001.898438 332.109222 50948.074219 350.120392 1116362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344202 PEPMASS=456.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O8S/c23-15(22-14(10-31)17(26)20-9-16(24)25)7-6-12(18(27)28)21-13(19(29)30)8-11-4-2-1-3-5-11/h1-5,12-14,21,31H,6-10H2,(H,20,26)(H,22,23)(H,24,25)(H,27,28)(H,29,30) INCHIAUX=PIHVCNOBZGQQNU-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344202 SCANS=1175 66.844994 2518.974609 68.574074 2405.487061 69.610924 2288.627441 70.628113 2426.300293 75.336288 2326.446777 76.022171 15004.489258 84.04483 14479.710938 92.552727 19360.707031 114.037407 2776.056396 116.016823 17581.742188 120.08075 5766.885742 130.050049 8752.880859 142.032043 77819.304688 144.010666 12682.235352 162.021744 47508.449219 166.086029 13147.458984 170.02681 45357.589844 172.042496 3140.995361 179.048279 52424.746094 186.09108 40427.878906 188.038742 4200.021484 199.053009 12977.960938 204.101593 20751.169922 216.032364 4324.689941 227.047867 8173.769531 232.062103 3534.125 232.096542 230695.796875 245.058334 73783.515625 250.107422 5982.234375 259.109497 3577.709229 259.536285 2591.949463 260.092255 9842.630859 273.05307 11523.083984 278.101868 36573.675781 291.063965 65703.640625 307.110016 4109.338379 335.105927 9155.969727 340.122345 2729.183838 379.893738 2739.483154 381.110321 31470.466797 410.138672 20088.033203 456.143097 29490.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016344203 PEPMASS=456.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O8S/c23-15(22-14(10-31)17(26)20-9-16(24)25)7-6-12(18(27)28)21-13(19(29)30)8-11-4-2-1-3-5-11/h1-5,12-14,21,31H,6-10H2,(H,20,26)(H,22,23)(H,24,25)(H,27,28)(H,29,30) INCHIAUX=PIHVCNOBZGQQNU-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344203 SCANS=1176 61.766861 2310.494141 71.542648 2328.049072 76.022133 10681.666992 84.044823 7651.418945 116.01664 7701.143066 120.081032 3322.088379 125.918877 2242.587402 128.762543 2645.950684 130.049927 6559.321777 142.031876 20547.921875 144.011246 7265.79834 158.581314 2413.021484 161.604767 2683.395264 162.021301 27964.4375 166.085754 4376.637207 170.026337 16282.133789 179.048431 33107.472656 186.091293 18990.421875 199.053482 3112.179688 204.101395 8789.835938 229.909409 2923.806641 232.073257 4900.680176 232.09642 112470.71875 245.058624 25510.853516 273.053223 4895.135742 278.101562 14643.53125 291.063812 21614.009766 296.494568 3002.632324 312.989624 2905.919189 316.464874 2690.57666 334.059235 3171.999268 335.105988 4495.463379 381.109589 17933.261719 410.13559 6513.311523 456.143677 16837.052734 462.618713 2727.45459 END IONS BEGIN IONS TITLE=CCMSLIB00016344204 PEPMASS=478.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O8S/c23-15(22-14(10-31)17(26)20-9-16(24)25)7-6-12(18(27)28)21-13(19(29)30)8-11-4-2-1-3-5-11/h1-5,12-14,21,31H,6-10H2,(H,20,26)(H,22,23)(H,24,25)(H,27,28)(H,29,30) INCHIAUX=PIHVCNOBZGQQNU-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:2238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344204 SCANS=1177 53.124741 6876.144043 53.257351 2120.70752 56.592381 2869.133057 60.970711 2105.660645 88.063469 2444.253174 92.552559 5067.515137 111.988777 2912.114502 124.211449 2291.989502 201.029953 17845.373047 231.701263 3409.266846 256.024384 3592.544434 285.051147 20865.09375 300.08316 19006.582031 312.064301 3384.720215 313.045166 21731.5 330.072571 35025.941406 388.130798 5987.166992 421.102753 4716.352539 478.124664 130415.546875 503.47226 2690.731201 END IONS BEGIN IONS TITLE=CCMSLIB00016344205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H17NO4S/c15-12(16)10(6-7-19)14-11(13(17)18)8-9-4-2-1-3-5-9/h1-5,10-11,14,19H,6-8H2,(H,15,16)(H,17,18)/t10-,11?/m0/s1 INCHIAUX=NLYBJYDOYVLMHW-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344205 SCANS=1178 53.80106 3138.276123 56.050228 3937.143799 57.092239 3524.91333 62.360779 3423.733154 66.948471 3436.963867 71.982658 15831.014648 73.011261 13206.021484 85.019012 29218.283203 86.01535 25627.292969 88.022057 55240.140625 90.037727 28240.142578 90.971786 5352.856934 90.977127 74989.078125 91.054893 9794.238281 92.552223 5532.572754 101.029823 17472.398438 103.054626 20738.548828 105.070107 11408.980469 107.049423 11115.642578 108.6754 4801.047363 119.072868 22814.910156 120.080872 81265.039062 129.069672 7266.209473 130.065277 11592.710938 131.049149 38102.019531 132.080612 13945.933594 134.026962 249082.125 134.03508 5227.03125 136.04274 6940.711914 141.069839 25701.992188 146.095917 11582.84082 148.034317 1137688.75 149.041962 21766.429688 149.059769 8838.463867 151.057449 29719.914062 158.096344 34309.347656 158.963989 24556.195312 166.086105 28333.855469 175.057251 113125.484375 192.065659 5978.585449 192.083893 209884.359375 192.101715 5825.456543 204.101852 42369.195312 207.956329 26326.501953 216.021774 12931.987305 216.956146 3951.796875 220.078751 47099.863281 220.99263 4906.359375 221.988693 4771.174805 231.064804 4699.385254 238.039093 8759.644531 238.089249 1117278.125 259.26709 4552.515625 260.989594 4317.052246 266.085815 6225.794434 284.094696 261674.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016344206 PEPMASS=181.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C9H12N2O2/c10-11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6,10H2,(H,12,13) INCHIAUX=KHZVLGLEHBZEPO-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344206 SCANS=1179 57.043282 2075.713623 57.045582 22794.207031 57.501949 1409.120972 64.979713 1550.081177 91.054718 6513.665527 92.552673 5615.828125 105.070137 67978.726562 118.056824 3210.763672 118.065308 64184.214844 131.049133 3014.290039 133.961609 1770.803589 135.070328 5288.346191 135.091568 706311.25 151.083282 1823.80481 181.096283 30872.820312 181.130325 5581.225098 END IONS BEGIN IONS TITLE=CCMSLIB00016344207 PEPMASS=274.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19N3O2/c1-18(8-7-13-10-16-11-17-13)14(15(19)20)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,16,17)(H,19,20) INCHIAUX=OKRCRVLAAHXTMZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344207 SCANS=1180 56.418308 3594.322266 57.070511 7976.112305 71.085716 5240.618164 73.011368 61676.800781 75.026848 6756.162598 77.582283 3740.469971 86.490913 3696.749512 87.996857 3690.116699 91.054764 49852.449219 92.058006 24003.253906 95.06089 14181.970703 96.068642 379739.15625 96.073486 6443.647949 97.076408 145958.21875 102.11998 8822.152344 102.127831 13980.707031 105.033577 26153.742188 107.06839 6101.248535 109.076309 171384.046875 121.064972 12353.541016 123.044319 5502.23877 123.055412 12448.416016 124.087303 6707.550781 126.102699 57424.824219 136.086838 31816.435547 138.102463 31155.59375 145.019928 8303.155273 145.031677 257913.0625 145.043655 4817.260254 148.112061 9468.083008 149.059723 12915.976562 152.081543 5092.219727 155.081406 43959.800781 160.112015 46764.703125 162.057907 22243.748047 167.081299 136865.296875 178.086227 13818.584961 178.122757 28688.011719 180.8479 4524.405762 197.094803 5559.458008 211.074951 8351.071289 214.133469 133967.921875 214.153259 9228.394531 226.142075 12133.329102 228.148849 33102.945312 242.128342 45459.941406 256.142639 7455.54541 256.180664 95148.085938 274.091736 13503.288086 274.104004 5516.457031 274.123444 37961.777344 274.128357 33786.304688 274.154724 1604571.75 274.187653 156539.625 274.271851 9361.720703 296.409485 4940.524414 END IONS BEGIN IONS TITLE=CCMSLIB00016344208 PEPMASS=274.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19N3O2/c1-18(8-7-13-10-16-11-17-13)14(15(19)20)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,16,17)(H,19,20) INCHIAUX=OKRCRVLAAHXTMZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344208 SCANS=1181 55.798481 1815.588867 63.107182 1919.373169 63.256279 1972.092041 68.050034 2641.493896 92.554871 4876.105957 96.068512 3371.302734 97.076424 72486.953125 105.033607 4202.390625 105.070068 7893.084473 109.076248 263310.1875 109.08223 3741.237305 115.762253 2294.259033 126.102524 30951.869141 132.080719 20150.316406 138.102081 5674.973633 165.07309 3016.519043 167.657257 2514.884277 228.149155 1060588.5 228.195496 6230.904785 256.144318 8005.992676 274.10556 2977.811768 274.113251 5052.100098 274.123199 16327.135742 274.128235 13945.294922 274.154449 611099.25 274.181427 14700.816406 274.197174 4375.429199 274.206055 1630.348145 274.27359 7699.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016344209 PEPMASS=274.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19N3O2/c1-18(8-7-13-10-16-11-17-13)14(15(19)20)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,16,17)(H,19,20) INCHIAUX=OKRCRVLAAHXTMZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344209 SCANS=1182 57.03669 20752.994141 68.050262 41545.578125 68.537262 21133.683594 71.982674 95879.039062 85.018822 57202.398438 86.015251 193958.703125 87.398727 18768.238281 92.550491 95546.898438 93.202171 22221.935547 96.068817 37045.28125 96.734482 19155.460938 97.076393 910827.5 105.070282 29150.501953 109.076248 3152079.25 110.084412 23800.904297 114.945534 20252.3125 119.985649 112637.570312 126.102478 188683.890625 132.080612 220761.25 137.094833 26274.640625 153.754715 21319.486328 197.5121 21954.375 206.021957 802744.1875 206.041733 28262.986328 206.681931 24130.912109 228.101959 82601.320312 228.112717 66949.703125 228.149155 12983719.0 228.195526 72493.203125 256.143036 26360.712891 274.154419 7511893.5 274.216156 49289.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016344210 PEPMASS=274.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19N3O2/c1-18(8-7-13-10-16-11-17-13)14(15(19)20)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,16,17)(H,19,20) INCHIAUX=OKRCRVLAAHXTMZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344210 SCANS=1183 70.591743 7356.625 71.982658 10603.994141 82.385857 9838.327148 85.018944 11096.167969 85.185417 7844.759277 86.015297 26762.953125 92.549538 35416.410156 97.07029 12447.926758 97.076447 244205.828125 100.718437 9453.157227 109.076309 870942.1875 109.082367 12365.313477 109.08416 17348.482422 118.679337 8518.138672 119.984871 8773.539062 121.000732 8712.292969 126.102943 54425.808594 132.080887 55899.1875 138.653885 9689.25 206.021729 42793.699219 211.033813 248591.234375 228.149246 3472285.25 256.146118 9929.268555 274.123199 21165.134766 274.154541 1660390.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344211 PEPMASS=296.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19N3O2/c1-18(8-7-13-10-16-11-17-13)14(15(19)20)9-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,16,17)(H,19,20) INCHIAUX=OKRCRVLAAHXTMZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344211 SCANS=1184 57.576889 4244.732422 63.671009 4373.906738 64.118668 4092.216309 74.033463 5136.209473 80.664047 3989.589844 92.554497 5587.604004 97.098198 4611.999023 107.826843 4119.080566 119.057457 5259.221191 131.057892 40643.699219 132.06572 33611.035156 148.084351 611400.625 156.078033 6192.809082 164.919785 4940.34082 174.472702 4898.221191 178.094452 5034.738281 200.067642 12944.425781 205.081696 8594.94043 209.449783 4722.322754 228.149078 13911.483398 250.130875 55413.40625 268.141083 8605.584961 278.125885 30313.169922 296.136444 1925844.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344212 PEPMASS=318.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O4/c1-19-10-17-9-12(19)8-14(16(22)23)18-13(15(20)21)7-11-5-3-2-4-6-11/h2-6,9-10,13-14,18H,7-8H2,1H3,(H,20,21)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=JRNDLFLRDOWXFH-KZUDCZAMSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344212 SCANS=1185 56.127529 2527.946045 73.719673 2353.324951 75.428543 1926.783936 76.076447 16365.637695 79.534927 2904.202148 83.060822 3805.08667 86.665024 2334.18335 91.348953 2661.194336 92.551376 11411.019531 93.623199 3011.569824 95.06131 6368.565918 96.068642 186086.421875 96.073471 3718.218262 97.076447 127000.820312 105.033829 4523.135742 109.068764 4198.836426 109.076302 120062.179688 109.082008 2114.939209 109.084084 2842.162842 110.071587 49531.535156 110.084 11300.161133 124.08699 611843.875 125.070999 47598.066406 125.09478 97457.601562 126.102623 52774.636719 130.065323 4241.80127 131.117599 3205.698486 132.080551 20414.982422 139.550446 2721.219482 141.065567 5603.501953 142.073395 2801.444336 153.06572 74171.0625 154.073715 17184.314453 155.081238 11851.635742 165.089523 6291.111816 169.084229 23008.488281 170.092316 28308.648438 176.070389 24723.964844 178.08725 9697.321289 183.099518 3626.882568 199.12381 2972.899902 205.730545 3223.209961 212.942856 2990.348633 221.482544 2746.397705 222.0755 5438.468262 228.149185 38196.691406 256.144623 19916.058594 272.139465 11297.457031 274.154419 71161.15625 274.290161 3042.529053 281.394348 2549.086182 283.883118 2567.854248 318.144348 1043247.25 322.344086 2764.365479 END IONS BEGIN IONS TITLE=CCMSLIB00016344213 PEPMASS=318.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O4/c1-19-10-17-9-12(19)8-14(16(22)23)18-13(15(20)21)7-11-5-3-2-4-6-11/h2-6,9-10,13-14,18H,7-8H2,1H3,(H,20,21)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=JRNDLFLRDOWXFH-KZUDCZAMSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344213 SCANS=1186 56.050011 8193.235352 57.610771 7318.068848 62.98241 37397.804688 79.534943 16345.077148 83.060829 16939.607422 84.494102 10443.697266 92.550568 27295.242188 95.060966 64736.472656 95.209183 9639.473633 96.068642 1274553.75 96.073387 28616.90625 97.076469 1004303.1875 97.081383 10747.647461 109.068626 18979.6875 109.076317 749582.75 109.084 15647.280273 110.071617 292849.03125 110.083618 78174.21875 111.055344 14512.910156 114.473907 9483.992188 117.318848 10301.697266 120.747833 9994.905273 124.086998 3461613.0 124.105461 17057.46875 125.070976 247450.109375 125.09481 1132094.5 125.781342 11345.982422 126.10257 380058.15625 130.065125 61593.886719 132.080643 131410.46875 137.094147 12067.704102 141.065506 34083.226562 146.693298 11501.929688 153.065689 509512.875 154.073425 80927.15625 155.081085 24275.513672 165.089828 22767.953125 169.084305 129579.921875 170.092285 218045.46875 176.070541 193820.421875 178.085815 41891.757812 180.006622 40455.941406 182.001312 164098.375 183.100388 29733.662109 187.123367 11418.21875 192.642014 11027.81543 199.122559 24426.095703 201.987427 16304.878906 203.983795 62566.894531 216.10231 20056.255859 222.075775 29680.134766 228.149094 193643.890625 256.144257 116175.84375 257.128052 25951.732422 271.97229 22819.552734 272.138275 64490.511719 274.154572 469975.78125 300.133362 19232.441406 318.067444 45153.035156 318.144409 7105565.0 318.206177 37646.199219 318.221558 49969.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016344214 PEPMASS=340.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O4/c1-19-10-17-9-12(19)8-14(16(22)23)18-13(15(20)21)7-11-5-3-2-4-6-11/h2-6,9-10,13-14,18H,7-8H2,1H3,(H,20,21)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=JRNDLFLRDOWXFH-KZUDCZAMSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344214 SCANS=1187 69.588226 7951.706543 77.5998 8695.199219 84.227173 8567.53418 90.955856 8943.729492 92.553833 29621.294922 119.058167 18543.320312 131.058014 27652.492188 137.987076 11118.617188 146.068832 15219.991211 147.052521 28418.978516 148.084473 19571.5625 153.065887 11642.458008 156.078232 118448.265625 172.049103 11448.836914 174.088684 223210.25 175.047607 395180.40625 177.168869 9752.692383 182.057434 286619.0625 188.068222 121239.96875 192.074249 328517.6875 200.068008 203416.0 208.728622 9726.696289 209.018356 25728.71875 244.057693 660951.9375 246.896637 8783.766602 250.131805 28943.695312 278.127319 20593.037109 294.121277 36325.144531 340.126221 1965955.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344215 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2S/c1-16-8-7-13-11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15) INCHIAUX=LYLNQXKRXYEYGR-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344215 SCANS=1188 58.995621 17010.085938 60.003422 18578.75 63.58881 14256.052734 67.511551 13685.519531 74.626762 15818.774414 75.008507 14899.951172 75.02697 8953633.0 75.035652 55630.949219 91.054779 150173.234375 91.497467 16852.556641 92.058144 24321.568359 92.548721 39240.789062 92.554611 31301.085938 93.332932 17454.421875 94.370483 17251.298828 96.06881 37483.585938 97.07663 19656.351562 101.483742 16382.351562 110.080597 22532.744141 110.428337 18011.066406 134.096298 105140.179688 136.095352 24877.982422 137.909683 17011.138672 149.06044 15988.086914 149.115738 26991.162109 149.762268 18439.244141 167.080399 16790.970703 180.102188 69469.984375 194.101227 35687.179688 240.104843 413804.75 240.171494 105599.328125 240.233673 172254.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016344216 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2S/c1-16-8-7-13-11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15) INCHIAUX=LYLNQXKRXYEYGR-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344216 SCANS=1189 66.745743 33615.039062 73.859863 38506.136719 75.026978 16203488.0 75.035698 97014.328125 92.55291 108868.90625 99.531311 42247.25 117.05748 46831.695312 150.037735 159439.765625 176.355515 46482.109375 178.068268 240656.75 215.549011 50084.789062 240.104584 637029.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344217 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c1-12(18)16-9-5-6-10-17-14(15(19)20)11-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,16,18)(H,19,20) INCHIAUX=DAKKHHVFXRKPHC-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344217 SCANS=1190 51.947922 34509.941406 55.37347 42223.558594 57.46151 41327.199219 58.467461 39209.785156 60.14476 37325.941406 63.653839 43170.355469 71.98246 76356.078125 72.044983 276839.09375 72.081413 295017.4375 76.386398 39816.457031 89.502693 47201.375 90.323997 46629.882812 90.976707 48829.738281 92.551117 97232.9375 106.926163 54016.769531 108.05349 42407.0625 114.064377 47742.363281 114.09156 5260530.0 114.098282 69270.164062 114.09993 77020.492188 120.08107 147346.671875 166.085876 59866.433594 174.127518 1687999.75 197.684494 69279.695312 216.13858 52264.882812 220.133209 296586.5625 233.164459 11293479.0 279.169891 6767952.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344218 PEPMASS=301.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c1-12(18)16-9-5-6-10-17-14(15(19)20)11-13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,16,18)(H,19,20) INCHIAUX=DAKKHHVFXRKPHC-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344218 SCANS=1191 52.728821 2305.03833 52.76965 1956.056152 69.629448 2536.511719 69.691933 2330.565674 75.428169 2414.590088 88.460052 2262.068604 92.553543 10379.172852 120.352013 2613.600586 129.522568 2560.523926 137.081039 3504.059814 151.691956 2721.810059 153.09964 357750.125 167.026917 2527.802246 193.076279 2563.354248 210.097137 18102.587891 239.174576 2470.765137 254.618118 2731.275879 255.14624 25095.667969 260.088135 5940.312012 278.082245 2783.624512 283.141724 17112.675781 301.151672 572187.625 301.222656 3934.494385 END IONS BEGIN IONS TITLE=CCMSLIB00016344219 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCCO INCHI=InChI=1S/C12H17NO3/c14-8-4-7-13-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,13-14H,4,7-9H2,(H,15,16) INCHIAUX=FXKWICPTROJRAZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344219 SCANS=1192 61.011471 206914.34375 68.395363 8395.260742 77.039253 9031.042969 78.225357 8102.407227 89.490593 7898.200195 91.054642 294720.5 92.55098 17038.800781 93.747757 9865.416992 103.054527 37505.746094 105.070129 24121.53125 110.16906 8924.138672 118.065247 1962611.5 120.080879 758378.75 120.093681 12253.136719 132.080338 15706.100586 132.898438 10344.288086 133.3134 9666.629883 134.096313 182962.421875 135.025818 69633.140625 136.075119 45056.015625 146.058929 15296.810547 160.112244 35056.652344 164.041946 32671.429688 164.070328 4451466.0 164.092514 18645.21875 164.099243 29424.308594 177.083908 8534.109375 178.068283 847802.375 178.122406 801017.5 178.140488 43062.953125 206.063293 23288.539062 206.117477 21288.513672 207.048187 39989.492188 224.073578 1253226.75 224.127533 434432.59375 224.146774 33612.148438 224.211319 47823.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344220 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCCO INCHI=InChI=1S/C12H17NO3/c14-8-4-7-13-11(12(15)16)9-10-5-2-1-3-6-10/h1-3,5-6,11,13-14H,4,7-9H2,(H,15,16) INCHIAUX=FXKWICPTROJRAZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344220 SCANS=1193 61.193989 6138.813965 68.219818 6105.528809 70.600723 6271.529297 71.07341 6724.649414 76.076073 9722.337891 84.302612 7250.388672 84.436447 7824.086426 84.582253 6830.540527 92.548813 17118.955078 92.554703 17831.265625 102.167961 8484.926758 103.054352 16274.459961 105.070107 55196.527344 107.0494 14819.414062 120.0812 13778.054688 131.049118 46275.503906 132.080765 33453.292969 134.085846 17870.564453 134.096298 449299.6875 143.317108 7889.753906 143.584244 7642.69873 160.111893 100553.710938 178.089691 14935.09082 178.12236 1935697.75 181.898865 9428.254883 205.151047 9303.895508 206.117065 29683.460938 224.127731 1174311.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344221 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-8-4-5-9-15-12(13(16)17)10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=HZUCEABXURNWHN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344221 SCANS=1194 55.68924 153529.1875 56.806511 155298.984375 57.04557 620002.6875 57.070728 440595.96875 59.061138 732596.3125 59.26289 147382.703125 61.296638 158256.28125 61.90382 187134.671875 70.065666 230544.734375 72.081497 1933380.0 73.02668 180227.28125 76.584732 226131.796875 78.680717 191610.703125 80.699257 181850.390625 84.676788 196583.5625 87.092178 1975126.125 88.099983 975379.6875 89.107826 389695.09375 91.054649 1118411.0 92.552971 496681.0625 103.374977 176463.109375 105.070099 2228086.5 113.107536 1328829.625 118.065239 10068300.0 120.081223 366574.625 133.064697 246114.453125 135.070541 351474.8125 135.091522 59915192.0 172.97908 187895.671875 181.080002 236990.3125 181.096786 19639986.0 184.873993 225748.421875 188.047043 191639.265625 191.153931 59081064.0 191.189331 293307.53125 237.159225 41086388.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344222 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-8-4-5-9-15-12(13(16)17)10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=HZUCEABXURNWHN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344222 SCANS=1195 55.055111 191371.875 57.045528 625504.4375 57.07082 224558.296875 59.061192 636448.0625 68.033318 172395.1875 70.065849 197046.59375 72.081398 1527506.125 78.494331 168927.171875 87.092194 1840266.375 88.099907 726325.125 89.107643 510174.96875 91.054779 743961.5625 92.548927 591845.375 92.555283 445624.09375 101.112442 179956.375 105.07019 1881856.375 113.107597 1146606.625 118.056824 326961.65625 118.065308 7726938.5 120.081139 600737.5 135.091568 49745012.0 136.612152 155743.875 153.273865 171261.3125 174.127258 206648.09375 174.606689 177933.59375 175.572327 207113.34375 181.096863 19009352.0 191.154007 54020900.0 207.141281 158984.984375 207.868332 197658.84375 210.402344 161833.859375 215.182144 178368.234375 237.159348 41396552.0 237.209244 311875.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016344223 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-8-4-5-9-15-12(13(16)17)10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=HZUCEABXURNWHN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344223 SCANS=1196 55.03265 7358.270508 62.669159 4975.63916 65.234894 4935.978027 66.015511 6212.033203 68.334618 5122.352539 72.081482 2313430.5 72.087852 10212.285156 72.089821 18413.107422 77.992416 5687.440918 84.081299 10231.356445 87.158218 5584.203613 91.05529 7949.483398 92.549377 9800.646484 92.554443 10706.831055 103.05423 12610.244141 105.070122 7309.900879 107.049759 13832.766602 120.081192 10579.564453 128.070541 32833.414062 129.444275 6478.929688 131.049042 29535.652344 149.059555 7956.338379 174.049881 23865.642578 174.127487 1103607.125 191.08577 12666.271484 191.153473 9876.970703 220.132858 2298242.5 237.159286 773713.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344224 PEPMASS=259.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-8-4-5-9-15-12(13(16)17)10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=HZUCEABXURNWHN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344224 SCANS=1197 63.031609 20635.921875 72.081413 132369.015625 73.300133 21857.533203 80.587143 19451.361328 92.550873 87760.914062 111.089783 91089.171875 122.567596 24289.548828 139.710648 23256.074219 163.084488 29021.552734 182.843597 24059.953125 188.05043 60852.34375 188.068008 2462481.75 196.10878 46190.605469 198.125198 33247.78125 213.134811 28045.089844 230.681046 25510.919922 235.825684 23795.263672 242.114624 689985.5625 242.134705 15576.385742 259.141327 5352017.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344225 PEPMASS=310.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO4S/c1-2-8-21-10-13(15(19)20)16-12(14(17)18)9-11-6-4-3-5-7-11/h2-7,12-13,16H,1,8-10H2,(H,17,18)(H,19,20)/t12?,13-/m0/s1 INCHIAUX=DHFQPOJHURSTLL-ABLWVSNPSA-N PUBMED=Phenylpyruvate_Amine_batch5_P5_F4.mzML:scan:4722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344225 SCANS=1198 52.36232 1729.455444 53.651161 1896.076782 57.070751 8035.751953 58.995899 4179.356934 71.018829 1871.194092 73.01136 509080.21875 76.049202 2160.909424 81.308441 2426.674072 86.990631 7180.480957 92.554359 7206.111816 94.440567 2594.100098 97.379143 2616.608398 99.026878 5814.224609 114.700752 2601.917236 120.080917 3101.583008 129.996048 5037.864258 130.065247 4960.005859 132.080811 3619.649658 144.080658 5982.879883 145.031647 1287575.875 149.010956 4793.024902 149.023239 142155.484375 149.035538 2641.992676 167.034042 5795.643555 176.052795 38828.996094 189.078156 2872.241699 190.086639 2935.04248 205.08606 12119.005859 222.058136 44089.785156 222.079315 4695.615234 264.10495 60944.492188 268.063354 4747.185059 268.714233 2327.281738 275.199219 2554.533936 293.174377 3343.09082 310.109955 38312.273438 310.31015 4425.47168 END IONS BEGIN IONS TITLE=CCMSLIB00016344226 PEPMASS=358.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-18(20(24)25)15-14-16-19(22)23/h18,21H,2-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=SHGKXKDRAXACCK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch3_P3_B5.mzML:scan:4457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344226 SCANS=1199 52.58876 2062.977783 86.479378 2013.269043 88.075897 3900.796631 88.850983 1908.161011 92.545624 2247.82373 92.551697 9741.676758 95.049423 2183.96582 95.08596 3828.013672 96.25798 2037.849854 107.086388 2877.545166 109.064774 2136.884521 109.101227 3304.541504 111.469711 2195.161865 123.080383 3018.103516 123.116966 3240.584229 137.096039 2588.449219 145.100677 2723.098633 149.096268 2903.174072 149.132278 4700.447266 149.272141 2406.358643 277.180573 2403.202637 277.216309 8175.085449 287.161346 2901.221924 295.153748 2624.050293 295.226532 8636.34375 305.213074 4610.5625 305.244415 2718.846924 323.220795 4596.165527 323.256958 3119.708008 336.247406 2343.995605 340.359131 3003.852051 341.092316 17200.541016 358.323608 4011.438232 358.366211 30109.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016344227 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21(23)24/h20,22H,3-19H2,1-2H3,(H,23,24) INCHIAUX=UQTBADOQMIRHSO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344227 SCANS=1200 57.06979 22238.871094 57.07272 9374.114258 58.064892 25686.398438 58.068001 6920.083008 65.570717 3513.193848 71.085114 38318.5625 85.100548 36946.191406 85.581787 5655.209961 90.03656 4817.36084 90.054169 73505.828125 92.548813 19229.0625 92.555153 9611.067383 94.990952 4590.039551 103.027344 4189.266602 104.051842 11611.394531 124.08593 7097.155273 142.836136 3508.205811 194.549103 4143.400391 269.301971 5880.655273 269.418518 4643.412598 280.29892 13677.422852 282.314484 39809.011719 296.262024 14920.40918 296.330719 2055299.875 308.331757 18201.4375 314.250183 6670.889648 314.28717 163231.796875 324.307343 6673.169922 324.36322 5794.669434 325.365601 8433.424805 342.224182 8218.006836 342.249786 9808.931641 342.274231 24933.021484 342.283447 31085.125 342.336487 3020465.0 342.423248 13954.563477 END IONS BEGIN IONS TITLE=CCMSLIB00016344228 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C21H43NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21(23)24/h20,22H,3-19H2,1-2H3,(H,23,24) INCHIAUX=UQTBADOQMIRHSO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344228 SCANS=1201 57.070862 219317.8125 58.066059 190365.484375 59.060848 15332.944336 61.752911 10072.698242 69.022453 9542.550781 71.086288 268841.0 74.081177 27323.042969 74.198593 8869.84082 75.667824 10833.732422 79.83065 8923.951172 84.534927 10580.544922 85.097183 16167.12793 85.101753 231989.734375 85.582169 32761.320312 87.872787 10796.838867 90.055496 549627.125 90.060982 10393.236328 90.063972 13964.383789 92.553284 50786.921875 94.072594 12049.113281 97.101212 9823.228516 191.686172 11324.147461 269.493835 10699.256836 283.282562 43890.546875 296.223053 18890.439453 296.261597 98578.984375 296.275726 96521.046875 296.330811 13935114.0 296.386383 49404.171875 296.40094 97482.25 296.439697 21289.826172 324.310059 44864.460938 342.175568 22966.089844 342.225189 40387.785156 342.249756 122440.648438 342.267853 94368.914062 342.336212 17349332.0 342.405762 75944.882812 342.423096 117021.515625 342.447266 33957.273438 342.471222 24305.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016344229 PEPMASS=427.401 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-24(26)28-21-18-19-22(25)23(29)30/h22H,2-21,25H2,1H3,(H,29,30)(H3,26,27,28) INCHIAUX=QBNOJAILRJGWEM-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344229 SCANS=1202 57.070309 8873.624023 60.055679 253102.375 60.059059 32826.148438 64.001297 8565.905273 70.065033 388936.84375 70.069313 37103.835938 72.080658 91966.671875 84.080673 21058.423828 85.101173 11945.178711 92.550613 17823.876953 94.812477 9432.767578 97.075447 53546.136719 98.059486 32319.712891 106.847427 13469.93457 112.087227 356346.1875 113.070343 41962.425781 114.102837 578965.0 114.110153 22799.630859 116.070847 195452.96875 118.085854 14197.119141 126.127876 222841.8125 127.131248 101207.828125 130.097549 338239.5625 132.413376 9138.455078 140.080276 20535.158203 158.0923 723520.3125 158.111328 14730.875977 244.208893 80442.164062 245.212799 99236.523438 270.315247 33365.175781 282.315247 883702.8125 282.339691 10891.447266 303.309601 17016.835938 322.346344 1149505.5 324.362061 1563823.5 347.619568 10190.273438 350.341736 21290.384766 364.369934 15580.222656 366.38504 31084.507812 367.365814 64014.0625 368.351868 2927382.75 381.392517 35149.410156 383.409821 116938.820312 399.383789 61841.285156 409.389496 86305.84375 410.37326 113413.335938 411.86203 10477.918945 427.247437 15418.347656 427.398651 5453965.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344230 PEPMASS=427.401 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25)26/h22,27H,2-21H2,1H3,(H,29,30)(H4,25,26,28) INCHIAUX=CDTPAHHYPGOTNT-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344230 SCANS=1203 57.070309 8873.624023 60.055679 253102.375 60.059059 32826.148438 64.001297 8565.905273 70.065033 388936.84375 70.069313 37103.835938 72.080658 91966.671875 84.080673 21058.423828 85.101173 11945.178711 92.550613 17823.876953 94.812477 9432.767578 97.075447 53546.136719 98.059486 32319.712891 106.847427 13469.93457 112.087227 356346.1875 113.070343 41962.425781 114.102837 578965.0 114.110153 22799.630859 116.070847 195452.96875 118.085854 14197.119141 126.127876 222841.8125 127.131248 101207.828125 130.097549 338239.5625 132.413376 9138.455078 140.080276 20535.158203 158.0923 723520.3125 158.111328 14730.875977 244.208893 80442.164062 245.212799 99236.523438 270.315247 33365.175781 282.315247 883702.8125 282.339691 10891.447266 303.309601 17016.835938 322.346344 1149505.5 324.362061 1563823.5 347.619568 10190.273438 350.341736 21290.384766 364.369934 15580.222656 366.38504 31084.507812 367.365814 64014.0625 368.351868 2927382.75 381.392517 35149.410156 383.409821 116938.820312 399.383789 61841.285156 409.389496 86305.84375 410.37326 113413.335938 411.86203 10477.918945 427.247437 15418.347656 427.398651 5453965.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344231 PEPMASS=385.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(22(26)27)19-21(23)25/h20,24H,2-19H2,1H3,(H2,23,25)(H,26,27) INCHIAUX=KWTNPTCJIDZBON-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344231 SCANS=1204 57.068409 7301.025391 57.070831 90137.851562 59.149712 7139.145996 60.042271 10989.996094 60.045269 224769.9375 69.070534 11101.932617 70.065903 178450.203125 71.086304 149288.109375 71.371239 5970.21582 74.024338 65917.414062 76.03994 15572.112305 82.841743 7381.296387 83.086189 15915.681641 85.101784 143070.203125 87.055832 10970.276367 88.028717 10119.949219 88.039886 2184311.25 89.269096 6596.583984 92.548798 24619.880859 92.555183 16383.525391 96.334007 14643.929688 97.101761 19847.359375 99.116913 18364.085938 101.071541 30562.519531 108.033157 6790.727539 110.255211 7101.518066 111.117142 12920.203125 116.034737 30088.570312 116.070847 472766.0 117.923813 6694.833496 133.060989 23437.728516 141.163193 14339.460938 169.195236 8458.874023 174.091171 36354.054688 195.103287 9508.952148 222.572998 8175.663574 270.315277 153501.8125 270.340637 5038.576172 280.299255 61157.203125 296.330475 37392.949219 322.309845 52171.714844 322.346497 189958.984375 326.225037 22527.351562 326.304932 2965653.25 339.336578 981388.4375 339.372253 21986.070312 340.319366 13772.496094 367.367371 146332.90625 368.314606 489284.59375 368.352905 319102.96875 385.340881 5024967.5 385.375977 357613.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344232 PEPMASS=407.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(22(26)27)19-21(23)25/h20,24H,2-19H2,1H3,(H2,23,25)(H,26,27) INCHIAUX=KWTNPTCJIDZBON-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344232 SCANS=1205 61.242908 2514.535889 92.552727 3963.325439 92.881157 2839.640381 95.369873 3214.515869 101.829437 5969.748535 110.021553 19909.167969 120.220261 2589.97876 120.989571 23686.744141 130.064926 5211.88916 138.016006 410728.78125 138.052185 29626.667969 162.998459 2983.011475 186.242081 2858.598633 211.961578 2673.961914 229.300659 2851.515625 238.253174 4349.81543 279.739655 3132.291504 283.991638 2822.321289 304.296844 368304.5625 318.312805 6901.044434 322.307465 72793.671875 345.322144 6510.810547 348.286591 487028.375 363.33197 41601.703125 372.286957 9357.884766 389.309509 4726.008789 389.352631 4258.942871 390.333801 17349.734375 407.178467 5606.902832 407.322876 1785755.125 430.192932 2912.675293 END IONS BEGIN IONS TITLE=CCMSLIB00016344233 PEPMASS=386.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C22H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)(H,26,27) INCHIAUX=WAFABZJWXBXYNL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344233 SCANS=1206 53.871868 2576.244629 57.070839 26295.652344 60.045231 34260.433594 61.16885 2258.666748 68.9403 2061.116699 69.070091 2256.787354 70.065857 22955.089844 71.069267 5997.533203 71.086304 41399.425781 74.024368 19715.677734 76.039993 3432.542725 78.077057 2315.230713 84.04512 8914.759766 84.081757 3626.942871 85.101837 32875.851562 88.039864 402212.28125 89.043411 13157.369141 92.551697 13394.125977 92.611862 2410.816406 96.580078 5829.625488 99.117393 4653.842285 102.055321 29761.59375 104.333008 2846.525635 108.555328 2675.689697 112.738136 2528.96875 116.034508 31250.029297 116.070831 61030.601562 117.074188 18661.197266 134.044708 46672.457031 200.163055 2619.194336 212.089951 3797.362305 213.131226 2801.252686 270.191071 3008.634766 270.316345 3568.546143 271.319366 16562.363281 280.298431 8097.12207 322.347351 4119.57666 323.350342 27755.326172 326.304871 448161.875 326.335083 7937.531738 327.307953 115675.742188 340.319733 401400.90625 368.301514 3321.804443 368.373474 20408.986328 369.316284 17937.101562 369.355011 53341.203125 386.32547 1626819.75 386.38269 58254.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016344234 PEPMASS=386.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C22H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)(H,26,27) INCHIAUX=WAFABZJWXBXYNL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344234 SCANS=1207 50.238029 2141.083984 53.965542 2356.051758 54.34481 2767.91626 57.068409 3022.471924 57.07085 36284.125 60.045231 41537.851562 63.510189 2356.802246 69.070686 3719.565674 70.065887 42794.550781 70.325592 2304.05249 71.069168 5507.455078 71.086304 52622.765625 74.024437 31198.105469 84.045082 9939.266602 85.097122 4807.094238 85.101753 47048.445312 88.039871 503670.34375 89.043152 9798.947266 92.550797 6747.674316 95.049477 3301.271973 96.579933 5793.944824 97.101463 6239.574219 99.116966 5289.328125 102.05529 45139.871094 109.028412 5027.76123 113.133003 5268.683105 116.034393 41284.097656 116.070869 105732.210938 117.074074 23508.140625 117.081123 3207.732178 122.508186 2995.483887 127.148087 3000.709961 127.885986 2651.486816 134.044693 63174.441406 160.524445 2883.075684 191.071716 2934.767334 270.314941 8519.128906 271.317932 29911.939453 280.298798 14575.544922 313.10968 3393.476807 322.310394 4316.484863 323.311615 6088.548828 323.349762 91620.515625 324.72467 3216.590576 326.304871 619570.5 326.335358 10267.274414 326.408569 3498.47168 327.308136 112573.59375 327.36972 6742.410156 340.31955 509834.9375 368.317993 4459.285645 368.371765 54588.714844 369.318512 18089.833984 369.355957 167059.453125 386.325562 2162671.5 386.381226 116364.765625 386.429413 7289.655273 390.011078 3985.610596 END IONS BEGIN IONS TITLE=CCMSLIB00016344235 PEPMASS=400.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28) INCHIAUX=FJVWEMXTRKQOPG-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344235 SCANS=1208 54.30806 2343.072266 54.821491 2232.319824 57.07069 3312.355957 64.343933 2204.923096 68.297737 2220.17627 70.065773 2872.95752 71.086151 4955.144531 84.026573 2458.340576 84.045082 22961.376953 84.081367 47375.285156 85.084793 14448.633789 85.10183 4566.072754 88.02179 2757.713135 98.060417 27326.300781 102.055206 7027.56543 130.040054 4508.941895 130.049805 73873.8125 130.086212 47746.984375 131.053009 10234.34375 131.090057 15762.928711 138.381943 2709.615967 140.472992 2693.956543 144.081039 3619.334961 148.06041 3105.721191 171.452164 2416.392578 204.843079 2803.040527 217.193283 2515.36084 244.567184 2762.99292 270.314911 7595.413086 271.319214 5697.199707 273.53125 2883.171143 323.348785 4213.591309 336.325256 17955.859375 337.328003 19153.591797 337.365143 33492.507812 340.303802 5403.466309 341.323578 5364.375977 341.361969 4452.373535 354.33548 111876.734375 355.375488 18832.882812 364.319427 3564.526611 382.330078 15825.081055 382.381287 6445.599121 383.33197 28229.195312 383.371033 72904.820312 400.342285 312567.53125 400.397797 151913.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344236 PEPMASS=399.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h21,25H,2-20H2,1H3,(H2,24,26)(H,27,28) INCHIAUX=PMRNBMVOTQCTGE-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344236 SCANS=1209 50.98259 19612.675781 51.502171 15029.826172 56.050301 57498.050781 56.434158 16172.642578 57.07082 151421.96875 58.891731 18040.330078 62.059978 16294.50293 66.4328 20026.632812 67.054947 39769.765625 69.070702 31278.878906 70.065887 202649.984375 70.693947 16692.183594 71.08625 197457.546875 74.060677 46930.765625 76.575127 16686.720703 84.045013 379387.40625 84.067932 27904.083984 84.081383 9552120.0 84.091881 72092.507812 84.201988 17080.96875 85.028839 19662.027344 85.061394 16629.681641 85.065453 118918.546875 85.101807 161719.859375 86.096992 243096.171875 87.512894 24228.990234 88.039757 44253.300781 94.065712 22452.644531 95.049553 59849.367188 95.590187 20760.904297 96.081238 24680.953125 98.060463 365845.46875 98.096848 203886.046875 99.846733 40489.542969 102.055252 342633.625 102.091507 39033.710938 102.194527 19087.117188 106.591789 19375.324219 112.076027 273001.96875 113.059769 55957.820312 114.103203 39543.628906 130.049927 2027468.0 130.067368 25186.814453 130.070648 91936.109375 130.086273 8377853.0 142.505035 17122.996094 158.09256 29519.064453 158.153702 29558.177734 254.283905 218907.75 270.284851 28713.207031 270.289886 18108.068359 270.315155 1168537.5 270.345154 34614.207031 274.777222 22522.144531 294.315552 38939.210938 296.331268 45942.800781 308.332031 64215.457031 322.346191 371549.5 336.325775 661222.375 336.361725 8573531.0 338.377319 179384.734375 339.337128 88178.53125 340.320099 730218.125 346.348785 24745.341797 349.357422 67062.015625 353.352112 275271.8125 353.391266 90754.109375 354.336273 44976.949219 354.372467 2073075.375 363.37207 119944.53125 364.35849 50346.292969 371.353363 26481.833984 381.34433 16504.835938 381.38327 1078766.5 381.432953 43673.769531 382.264282 97619.125 382.368378 12827959.0 399.254059 70179.820312 399.282074 121312.875 399.396179 17487060.0 399.504364 113210.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016344237 PEPMASS=399.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h21,25H,2-20H2,1H3,(H2,24,26)(H,27,28) INCHIAUX=PMRNBMVOTQCTGE-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344237 SCANS=1210 57.070869 43987.644531 68.81723 3819.554199 70.065918 8458.942383 71.086304 53356.964844 84.044983 439205.5 84.081337 117562.96875 85.028931 22023.589844 85.101807 43553.261719 86.060783 8060.979004 88.03978 6016.875488 92.549873 16976.375 98.06044 422062.96875 99.83744 7834.859375 102.055382 65336.914062 112.040039 5201.666992 123.932442 4289.988281 126.938858 3925.977783 130.029816 15495.619141 130.049881 2557596.25 130.065384 16586.189453 130.069717 14696.09668 130.076447 7837.845703 130.086136 120298.023438 130.095596 6247.003418 148.060898 7583.597168 200.679642 3660.979492 254.284256 14903.157227 270.287689 6954.550293 270.315369 86746.328125 271.746094 4122.160645 308.329834 39725.019531 336.239288 5555.849121 336.325592 1013495.1875 336.361694 80974.148438 340.320618 64618.9375 353.351959 405559.21875 353.38562 6395.313477 354.334839 29809.974609 354.373474 28193.703125 359.271149 4350.575684 381.381653 16432.0 382.330292 2049125.5 382.366272 106732.320312 399.356384 3277996.5 399.496277 9098.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016344238 PEPMASS=421.339 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h21,25H,2-20H2,1H3,(H2,24,26)(H,27,28) INCHIAUX=PMRNBMVOTQCTGE-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344238 SCANS=1211 52.999569 2599.736084 59.197899 2311.202393 61.82756 1931.438965 63.554062 2179.615234 63.628021 2069.656006 79.809097 2331.12793 84.835472 2275.034912 92.551537 10201.227539 112.604233 2397.074219 124.037117 31185.650391 138.016586 3631.715332 143.853073 2892.213135 152.031662 18567.814453 182.674332 2253.498779 195.360291 2234.986572 211.254211 2944.460938 336.323578 2977.749756 342.334412 4349.819824 363.355713 37990.773438 375.344666 16867.611328 380.362396 3692.941162 403.328918 477236.9375 403.439514 3309.418213 404.258179 4138.902344 404.312592 97908.632812 419.363892 22632.476562 421.338867 391873.90625 421.437805 5335.708496 421.455322 4647.726562 438.928131 2908.372314 END IONS BEGIN IONS TITLE=CCMSLIB00016344239 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h21H,2-19H2,1H3,(H,22,23) INCHIAUX=SHRYOWAOIIMOSO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344239 SCANS=1212 57.070759 556566.875 58.65675 23596.722656 64.42289 19748.244141 71.08255 37243.984375 71.086273 607043.25 76.035606 42670.863281 76.039978 1203697.125 82.078323 49791.953125 82.083008 20965.025391 83.085823 23858.490234 85.101738 512514.90625 88.260513 22145.554688 92.548691 57718.800781 92.55468 41619.699219 94.63134 23278.539062 98.241249 22428.708984 99.270767 20364.398438 128.070206 25974.15625 169.431534 26072.800781 272.210785 28164.333984 282.315094 4636424.5 291.010498 30962.042969 306.30835 25221.193359 310.346161 69404.039062 325.466125 30627.457031 328.216705 59007.394531 328.23996 205077.5 328.256012 185833.953125 328.320465 27319476.0 328.402771 151395.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344240 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h21H,2-19H2,1H3,(H,22,23) INCHIAUX=SHRYOWAOIIMOSO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344240 SCANS=1213 55.31707 49360.933594 57.070808 900299.5 71.082527 65870.523438 71.086281 1228264.75 72.218681 47158.699219 76.035629 51080.480469 76.039993 1935762.25 79.851028 41450.253906 82.078621 66693.890625 83.086273 44700.652344 85.101723 872174.4375 92.550583 148633.3125 97.101463 63406.429688 99.117264 57027.296875 110.832314 50450.574219 113.956223 58054.835938 282.315155 7284150.5 287.535706 47865.414062 328.239105 276562.40625 328.255585 218456.53125 328.320465 42097148.0 328.383484 222334.890625 328.401855 287640.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344241 PEPMASS=328.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h21H,2-19H2,1H3,(H,22,23) INCHIAUX=SHRYOWAOIIMOSO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344241 SCANS=1214 57.070782 100138.96875 59.317089 3720.115234 71.086327 96993.703125 76.040024 192973.671875 77.905701 3827.165771 82.078362 8536.174805 85.101852 80029.890625 85.415207 3274.790771 92.553146 5367.410156 99.117119 5316.562012 151.800293 3464.434814 219.530899 3496.873535 237.53421 3469.901855 244.779968 5029.174316 282.315216 654820.4375 300.273468 3678.459473 328.194855 5353.605957 328.239288 29785.789062 328.255859 23868.626953 328.320587 3961756.25 328.383606 17745.943359 328.402435 28908.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016344242 PEPMASS=427.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23(28)27-24(22(2)3)25(29)30/h22,24,26H,4-21H2,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1 INCHIAUX=RURLHCJQFXPQTD-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344242 SCANS=1215 55.305809 159633.84375 56.73772 150294.859375 57.0709 454534.09375 59.06102 175543.109375 60.05648 2244982.25 67.991989 170799.796875 70.065842 3378522.5 70.577454 444143.28125 71.086143 549103.875 72.081467 3003696.5 83.08625 270525.71875 84.426727 188311.390625 84.565773 169593.390625 85.101982 239833.265625 92.553108 915889.4375 94.559982 206555.640625 97.076263 616915.4375 98.060837 346347.03125 100.075958 217687.28125 104.481079 180151.640625 106.844879 269027.21875 112.087173 2427655.5 113.071373 283425.40625 114.102837 4624519.5 116.070747 1799284.875 118.08638 3383471.25 129.102097 771722.0625 130.097305 3218340.75 133.311874 195800.09375 136.271606 200629.421875 138.464981 230147.421875 158.092209 5943180.0 158.105103 235236.234375 158.15358 248171.1875 175.107803 332576.84375 185.364044 204519.4375 243.00499 253685.359375 270.242462 435471.46875 270.313446 214232.859375 282.250122 1125589.125 282.315063 163469408.0 282.365417 652233.1875 282.379944 969886.1875 282.399445 356725.46875 322.346222 10692517.0 322.38446 399483.28125 323.348145 648969.875 324.361816 11684649.0 328.318939 251734.015625 367.371063 373253.6875 368.351746 22057554.0 369.354767 2204892.25 381.385742 1864798.875 383.411011 597860.3125 397.148956 254780.21875 409.386871 294889.21875 410.372467 875763.5625 427.237457 304860.46875 427.267151 732776.6875 427.390503 136928016.0 427.491425 346870.1875 427.511627 781712.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344243 PEPMASS=427.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23(28)27-24(22(2)3)25(29)30/h22,24,26H,4-21H2,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1 INCHIAUX=RURLHCJQFXPQTD-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344243 SCANS=1216 54.315552 29193.099609 70.577629 39328.804688 71.931442 27265.533203 72.081619 174274.84375 84.68187 29857.103516 87.690712 28462.515625 92.55027 155284.078125 96.271156 30415.941406 102.417168 31240.121094 106.411507 28724.058594 110.625954 29391.162109 115.410149 30056.498047 118.086418 337291.5 121.030472 33671.5625 126.127617 74846.0625 129.10202 106056.0625 175.106888 47704.394531 270.241669 32477.513672 282.250092 128806.179688 282.315125 18648146.0 282.365234 77513.101562 282.38028 119462.671875 285.197693 33995.738281 306.975677 33312.050781 322.347412 42559.792969 324.362518 45274.46875 328.320496 44188.1875 368.35437 149965.796875 381.385803 205363.890625 427.389008 16325060.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344244 PEPMASS=449.372 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H50N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23(28)27-24(22(2)3)25(29)30/h22,24,26H,4-21H2,1-3H3,(H,27,28)(H,29,30)/t24-/m0/s1 INCHIAUX=RURLHCJQFXPQTD-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344244 SCANS=1217 52.678711 1818.698364 61.080799 2341.001465 63.495178 2431.743896 65.947243 2440.103516 72.733742 2223.213135 78.228409 2216.563477 92.55365 6531.16748 102.352043 2517.770508 134.409973 2654.159912 137.059387 5566.124512 138.052536 5013.348633 140.067841 15491.803711 151.260468 2273.322754 162.063446 25074.753906 165.652481 2361.906982 180.073929 32917.824219 293.843781 2641.970215 326.762543 2872.302734 342.317688 17001.617188 350.301575 17536.601562 369.353607 4925.830566 370.313141 9882.570312 389.353455 24461.353516 390.333588 39173.734375 408.363861 7642.397949 410.361786 4518.221191 431.371552 38838.402344 449.374603 234988.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016344245 PEPMASS=408.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h20-21,23,26H,2-19H2,1H3,(H,25,27)(H,28,29) INCHIAUX=BLXFKFIGTFXZQF-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344245 SCANS=1218 83.060966 8677649.0 83.068108 142374.453125 88.039833 127729.421875 89.341049 89748.039062 90.586067 220290.859375 92.551666 670894.375 95.06086 2929663.75 102.087021 151744.8125 108.678932 78575.921875 109.063477 230271.015625 110.07151 2795146.0 111.055023 142468.0 112.087051 123349.992188 124.077957 188885.578125 124.086998 3599446.75 139.049759 231676.671875 142.803802 79285.921875 156.07666 198955.703125 210.967819 90155.273438 212.175629 86505.476562 268.299469 835448.875 270.315155 254316.09375 282.31543 801921.25 324.361481 119206.25 329.139191 93230.234375 335.339935 92175.335938 345.326813 165941.234375 362.258789 750402.6875 362.277069 616747.875 362.352356 104742328.0 362.426788 494312.65625 362.446838 776270.9375 364.367981 9848682.0 390.347382 596452.9375 408.245605 495248.03125 408.35791 80595944.0 408.444641 357259.96875 408.471313 577430.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344246 PEPMASS=408.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h20-21,23,26H,2-19H2,1H3,(H,25,27)(H,28,29) INCHIAUX=BLXFKFIGTFXZQF-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344246 SCANS=1219 68.716454 170746.3125 75.358719 159496.125 82.05349 253621.390625 83.060989 25319040.0 88.039886 372845.28125 90.58625 593505.125 92.550636 888731.9375 92.555641 217763.015625 93.045357 618175.875 95.055527 209369.28125 95.060852 7716805.5 102.087433 403757.59375 109.063873 872469.5 110.065468 120874.15625 110.071564 7172686.0 111.055603 580631.25 112.086998 222322.296875 124.077927 446061.59375 124.087051 9910622.0 139.050385 703026.1875 147.602097 177323.125 156.076828 422375.5 268.299774 1917396.25 270.314819 852658.0625 280.300751 513964.65625 282.315735 1782338.875 319.604279 195087.015625 320.331207 214526.734375 326.306549 248832.734375 345.325378 437736.0625 362.154266 242155.359375 362.232483 509171.78125 362.258362 2094967.875 362.277039 1488913.75 362.352448 264364848.0 362.427368 1504426.875 362.446411 1695678.875 362.473755 733663.8125 364.368011 25820602.0 390.347168 1726188.5 408.2453 1253630.0 408.358002 188887792.0 408.445587 1146824.5 408.469849 1051907.75 408.503784 518090.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016344247 PEPMASS=430.34 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h20-21,23,26H,2-19H2,1H3,(H,25,27)(H,28,29) INCHIAUX=BLXFKFIGTFXZQF-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344247 SCANS=1220 52.413471 2179.045898 55.10474 2346.366455 58.06237 2573.782471 59.061138 2489.220703 62.982422 9890.53418 73.59861 2687.976074 85.849983 2793.156006 90.977173 16242.018555 92.548851 6901.95752 107.583687 3364.59375 117.042488 66628.851562 132.053238 68142.351562 133.037216 54819.894531 133.060898 28034.300781 134.068665 5914.722168 158.964157 19317.212891 160.983002 4819.307129 161.031815 5708.461426 185.403503 2496.423828 203.874542 2629.152344 226.95134 22230.800781 304.29657 13200.771484 321.160309 3077.869629 348.287811 10342.570312 352.195679 3598.440674 362.211243 12339.77832 362.352753 5063.841797 370.268646 218142.484375 371.272369 33028.636719 384.17395 7224.559082 384.334625 11819.979492 386.347778 16271.954102 391.329865 3082.063965 412.329559 25948.974609 430.12558 6551.640625 430.293365 80959.640625 430.340729 1172952.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344248 PEPMASS=430.34 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H45N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h20-21,23,26H,2-19H2,1H3,(H,25,27)(H,28,29) INCHIAUX=BLXFKFIGTFXZQF-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344248 SCANS=1221 54.484001 2210.881836 70.065811 2540.665527 75.863281 2814.89917 83.399628 2958.601807 84.170242 2863.783203 87.81897 3153.236084 92.5522 12782.379883 105.042313 3879.150391 107.582779 6587.899414 110.071587 3932.502441 117.034088 5823.241699 117.042473 131659.859375 132.053162 150689.375 133.037231 117767.382812 133.060699 40504.945312 134.06897 15966.547852 135.241364 3032.773438 159.157959 3016.050781 161.031937 8600.679688 232.010727 4012.700439 245.992905 6386.524414 246.994461 3991.371826 248.211716 3884.444336 273.016876 26461.214844 274.019531 23912.380859 275.012115 18234.107422 282.31427 5103.896973 283.317688 22781.861328 284.321014 19411.066406 285.324036 16235.949219 294.219757 4040.909668 304.297363 28538.294922 311.824432 3902.935547 322.306824 8275.554688 323.348206 3525.074219 324.360321 3032.19751 325.358398 5662.505859 326.373627 5565.298828 327.371521 5712.149902 348.286865 20101.771484 362.350555 4867.686523 370.351013 14511.652344 371.360931 29938.783203 372.361816 7709.57666 384.332489 27846.443359 386.349609 38098.230469 402.349091 6182.017578 412.328827 55544.835938 430.21817 13779.728516 430.3396 2345425.5 430.391144 82770.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016344249 PEPMASS=370.313 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C22H43NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21-18-20-25-22(21)24/h21,23H,2-20H2,1H3/t21-/m0/s1 INCHIAUX=HNIBHJOXYHZCPR-NRFANRHFSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344249 SCANS=1222 55.60014 134527.8125 56.050369 1960776.375 57.068871 116261.148438 57.071041 935388.3125 61.01149 163715.203125 70.065971 628480.625 71.086327 1439871.25 72.081688 584974.5625 73.011436 1042684.6875 75.487572 129723.625 83.086357 258003.671875 84.081879 416098.59375 85.08477 191840.859375 85.101807 1319777.875 85.105827 122880.867188 85.577957 545028.375 86.097366 263631.3125 87.026817 205618.609375 90.03772 11229907.0 92.549721 496889.65625 92.576813 247790.359375 94.914772 126874.460938 97.101753 177983.734375 101.005966 1731243.5 101.011429 148280.09375 104.053207 6340651.0 107.521744 144665.265625 114.038101 256489.6875 116.053268 185214.015625 116.07093 207141.0625 117.074623 144548.109375 118.032333 2781041.5 131.472488 160291.21875 155.087296 132199.90625 173.777939 127629.96875 234.240021 144395.34375 268.301208 344277.09375 270.316132 435348.0 270.634613 154711.109375 296.331696 1003530.5625 308.302765 215840.84375 308.330566 13989231.0 322.346497 2400406.0 323.349396 1567634.875 324.357239 23177546.0 342.207245 625953.6875 342.231476 1729382.875 342.249756 1021843.8125 342.31842 243407424.0 342.387451 1572163.25 342.404297 1770774.5 342.430603 540841.375 342.453491 312282.09375 352.303009 3433020.25 370.21582 674219.25 370.234894 448452.21875 370.312988 98256288.0 370.360016 50077496.0 370.442871 162515.28125 370.462341 326332.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344250 PEPMASS=384.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C24H49NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,26,27)/t22-,23-/m0/s1 INCHIAUX=ASVRFCGNORXWER-GOTSBHOMSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344250 SCANS=1223 51.084068 2444.754883 57.070759 4416.375977 69.070976 2877.460693 71.086601 3239.086182 80.06794 2858.543213 85.101929 5623.813965 86.096893 32512.753906 90.071091 3327.344238 92.548103 5140.077637 92.553719 8557.761719 100.112396 14119.671875 104.047348 3791.583496 104.053078 15279.900391 132.048141 3636.151855 132.102509 10228.713867 190.012802 2756.166748 209.331131 2871.363525 225.756577 2810.793457 270.314819 4137.078125 282.315674 4190.755371 296.33255 3742.3479 322.311707 3264.930908 322.34668 4661.556152 324.362213 7547.214355 325.320831 6438.026367 338.345703 27935.402344 338.377289 1153639.75 338.461151 6413.76709 339.336945 8440.539062 356.333923 103531.039062 356.378845 3421.932373 366.335388 6261.115234 384.329895 161412.265625 384.382111 1001820.5 384.483765 6451.773926 387.687531 3061.72583 END IONS BEGIN IONS TITLE=CCMSLIB00016344251 PEPMASS=384.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C24H49NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(3)5-2/h22-23,25H,4-21H2,1-3H3,(H,26,27)/t22-,23-/m0/s1 INCHIAUX=ASVRFCGNORXWER-GOTSBHOMSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344251 SCANS=1224 52.022758 2099.463135 52.40184 2429.434326 55.40514 2101.085693 58.737881 2125.753906 71.085403 5740.465332 75.779831 2808.875 80.64679 2725.55835 84.489212 2357.419434 85.100822 5092.34375 86.095772 38169.375 86.101349 3372.118164 88.643021 2568.310547 92.547096 4815.572754 92.553467 13461.413086 96.092911 2768.093994 97.312462 2382.303955 100.111061 15356.876953 112.04126 2620.104248 119.827499 2380.466797 128.069366 5972.195312 132.1008 6227.323242 140.049072 2529.674805 150.312851 2835.258789 186.244751 2660.226318 270.314117 3967.459961 303.183929 3136.959717 310.219971 2645.016846 320.331177 17319.826172 337.02951 2897.335449 338.345856 34590.484375 338.37735 1163972.375 338.461273 7614.574219 339.338959 3097.552246 356.332855 14927.915039 366.33609 68268.132812 366.379364 5373.914062 374.740906 3307.711914 384.343292 56436.925781 384.383392 1092652.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344252 PEPMASS=399.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C24H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-22-19-17-20-23(25)24(27)28/h23,26H,2-22,25H2,1H3,(H,27,28) INCHIAUX=DYUNYNSVJBZQPV-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344252 SCANS=1225 56.05056 37834.761719 57.070789 100542.914062 58.618259 37815.898438 59.44072 38801.238281 61.112122 30653.314453 70.065849 187789.546875 71.086197 211375.328125 71.089478 39565.382812 84.044998 147233.953125 84.08136 10877174.0 84.092003 54803.152344 84.097969 40592.460938 85.0653 148145.140625 85.101768 143241.390625 86.097076 237559.234375 92.551048 191531.875 98.060501 174380.765625 98.096931 174237.734375 99.846802 68256.820312 102.055489 261693.296875 109.354607 44653.136719 112.07605 334735.03125 113.060257 37967.496094 130.049896 1072048.25 130.086243 11282902.0 130.451675 40609.007812 158.092392 41134.660156 165.559509 41893.304688 167.47522 41788.082031 175.939606 48475.035156 218.965164 42720.625 254.28392 121075.5625 270.315063 1632588.75 296.329437 85137.328125 322.346222 388059.0 326.605072 38971.628906 336.326752 386456.5 336.361694 9351463.0 338.377319 293564.34375 340.32016 589114.375 349.356201 103760.953125 353.351868 161702.546875 353.390991 89998.875 354.372498 3159105.75 363.37381 149738.03125 364.356384 81226.09375 381.383423 1362371.625 381.432892 65153.863281 382.367798 17060650.0 382.468231 94790.5 399.394897 29215060.0 399.481537 139666.828125 399.502258 204681.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344253 PEPMASS=399.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C24H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-22-19-17-20-23(25)24(27)28/h23,26H,2-22,25H2,1H3,(H,27,28) INCHIAUX=DYUNYNSVJBZQPV-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344253 SCANS=1226 56.050331 15633.790039 56.305389 12726.172852 57.07066 46030.664062 66.11705 12450.081055 70.065811 36240.710938 71.086067 73169.976562 80.609459 13195.737305 84.07093 21543.171875 84.081383 3894628.5 85.065269 58084.871094 85.101677 47231.671875 85.957169 14407.555664 86.096901 68145.046875 92.54953 49653.644531 94.065376 23546.619141 95.42131 15361.025391 98.096893 61985.164062 99.846519 27588.337891 109.163811 18356.416016 112.07621 104557.148438 116.070587 46673.246094 130.049957 32219.699219 130.086273 4295771.0 194.40863 14550.851562 270.315063 657522.0625 284.293732 19423.648438 294.315735 26592.152344 322.346924 29831.203125 336.330048 70151.9375 336.361786 2679547.0 338.377228 131281.453125 340.320892 40088.148438 353.388733 18721.908203 354.372406 1394694.375 363.372375 53885.789062 381.38385 415734.21875 382.367462 4152837.0 382.469513 24922.644531 399.394257 12306479.0 399.480438 88606.796875 399.501892 101757.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016344254 PEPMASS=399.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C24H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25/h23,26H,2-22,25H2,1H3,(H,27,28) INCHIAUX=UMPADDIETTWOQH-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344254 SCANS=1227 56.05056 37834.761719 57.070789 100542.914062 58.618259 37815.898438 59.44072 38801.238281 61.112122 30653.314453 70.065849 187789.546875 71.086197 211375.328125 71.089478 39565.382812 84.044998 147233.953125 84.08136 10877174.0 84.092003 54803.152344 84.097969 40592.460938 85.0653 148145.140625 85.101768 143241.390625 86.097076 237559.234375 92.551048 191531.875 98.060501 174380.765625 98.096931 174237.734375 99.846802 68256.820312 102.055489 261693.296875 109.354607 44653.136719 112.07605 334735.03125 113.060257 37967.496094 130.049896 1072048.25 130.086243 11282902.0 130.451675 40609.007812 158.092392 41134.660156 165.559509 41893.304688 167.47522 41788.082031 175.939606 48475.035156 218.965164 42720.625 254.28392 121075.5625 270.315063 1632588.75 296.329437 85137.328125 322.346222 388059.0 326.605072 38971.628906 336.326752 386456.5 336.361694 9351463.0 338.377319 293564.34375 340.32016 589114.375 349.356201 103760.953125 353.351868 161702.546875 353.390991 89998.875 354.372498 3159105.75 363.37381 149738.03125 364.356384 81226.09375 381.383423 1362371.625 381.432892 65153.863281 382.367798 17060650.0 382.468231 94790.5 399.394897 29215060.0 399.481537 139666.828125 399.502258 204681.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344255 PEPMASS=399.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C24H50N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25/h23,26H,2-22,25H2,1H3,(H,27,28) INCHIAUX=UMPADDIETTWOQH-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344255 SCANS=1228 56.050331 15633.790039 56.305389 12726.172852 57.07066 46030.664062 66.11705 12450.081055 70.065811 36240.710938 71.086067 73169.976562 80.609459 13195.737305 84.07093 21543.171875 84.081383 3894628.5 85.065269 58084.871094 85.101677 47231.671875 85.957169 14407.555664 86.096901 68145.046875 92.54953 49653.644531 94.065376 23546.619141 95.42131 15361.025391 98.096893 61985.164062 99.846519 27588.337891 109.163811 18356.416016 112.07621 104557.148438 116.070587 46673.246094 130.049957 32219.699219 130.086273 4295771.0 194.40863 14550.851562 270.315063 657522.0625 284.293732 19423.648438 294.315735 26592.152344 322.346924 29831.203125 336.330048 70151.9375 336.361786 2679547.0 338.377228 131281.453125 340.320892 40088.148438 353.388733 18721.908203 354.372406 1394694.375 363.372375 53885.789062 381.38385 415734.21875 382.367462 4152837.0 382.469513 24922.644531 399.394257 12306479.0 399.480438 88606.796875 399.501892 101757.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016344256 PEPMASS=402.34 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C23H47NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(23(25)26)19-21-27-2/h22,24H,3-21H2,1-2H3,(H,25,26)/t22-/m0/s1 INCHIAUX=MFDKQSVENSFSEN-QFIPXVFZSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344256 SCANS=1229 56.05043 1355876.25 57.070431 1218979.5 67.490242 158653.609375 68.072853 154514.90625 70.065781 252965.875 71.086342 1421341.5 73.011391 1393200.25 83.570168 181353.8125 85.101837 965987.9375 85.577492 256440.109375 90.037758 8239121.0 92.553528 751307.5 100.022041 1325500.375 100.582741 366082.0625 102.037338 292834.25 102.055443 227614.375 104.053207 4896080.0 112.278793 189874.9375 114.037178 291781.21875 115.727493 182816.765625 116.052673 182881.453125 118.032227 1053693.5 124.488548 192064.8125 132.047806 1741727.75 133.031693 786768.25 150.058258 1554342.75 270.315338 1607470.125 280.298676 214930.09375 296.330383 1191834.0 308.33078 13607020.0 342.231628 1203227.25 342.249847 699264.8125 342.31842 156485728.0 342.38736 919214.625 342.404144 1006583.125 352.302765 7474698.0 356.335571 209719.59375 368.351349 861458.125 370.31308 1544579.25 384.328156 960957.8125 402.22937 1458932.75 402.251495 918684.5 402.339569 192270688.0 402.427612 1150478.125 402.448883 1364574.75 402.48056 452182.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016344257 PEPMASS=402.339 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C23H47NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(23(25)26)19-21-27-2/h22,24H,3-21H2,1-2H3,(H,25,26)/t22-/m0/s1 INCHIAUX=MFDKQSVENSFSEN-QFIPXVFZSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344257 SCANS=1230 50.154381 246177.8125 56.05032 2704247.5 57.07085 2186838.5 70.065552 731684.25 71.086349 2891306.5 73.01136 3023517.5 79.733337 284194.8125 84.225792 310978.625 85.101799 1975121.625 85.577477 721878.5 87.026154 480247.375 90.037697 16527094.0 92.547653 648296.4375 92.553833 1342568.5 100.02195 2387128.75 100.582443 689698.0 104.053146 10132771.0 114.03672 825630.75 116.052277 505362.1875 118.032417 2391653.5 132.047821 2998219.5 133.031281 954633.25 150.058105 2902051.25 191.648773 384464.59375 248.180527 428598.25 270.315094 3332258.75 296.331512 2047697.5 308.330566 24409764.0 342.231659 2276965.5 342.249298 1568519.875 342.318268 318738720.0 342.403564 2269075.75 352.302399 14501902.0 368.349182 2246190.5 370.311981 3134531.0 384.32547 1603256.125 402.16684 557307.375 402.229248 2752026.0 402.251312 1855826.75 402.339355 389855936.0 402.427643 2307726.5 402.449341 3182939.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344258 PEPMASS=385.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(24)23(26)27/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=GVDWJYDLWVNEAX-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344258 SCANS=1231 57.070801 174722.96875 60.045311 262935.1875 69.070923 39341.160156 70.065857 4862401.0 70.068848 88632.09375 71.086128 281396.21875 72.081573 41652.691406 72.329361 32621.371094 74.024353 53811.125 84.081299 192792.671875 85.101784 251614.109375 86.097153 36479.214844 88.039841 1824974.0 88.076408 32395.681641 91.50441 30592.212891 92.085571 33383.640625 92.553848 103014.8125 97.101013 33475.566406 97.24118 32240.642578 99.117767 32409.769531 108.268623 30379.832031 111.436218 29481.476562 115.08741 32860.4375 116.053886 50365.96875 116.070778 10059439.0 158.154495 35812.453125 197.526642 39215.074219 228.195114 72377.796875 239.271545 36259.875 270.284546 70759.265625 270.314972 2973872.25 270.345123 79125.664062 280.297668 51872.511719 296.331879 43280.71875 322.346222 7703156.5 324.362396 71355.382812 326.264679 74758.195312 326.304657 2443584.75 338.376282 65150.414062 339.336853 763856.8125 339.380676 1553988.5 339.411987 37847.371094 340.35556 145919.578125 349.356476 136714.71875 367.367737 3905028.75 367.404358 62460.535156 368.351929 13628327.0 368.387878 227420.375 368.445435 83875.679688 385.33902 2392775.75 385.378723 10903118.0 388.008209 43617.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344259 PEPMASS=385.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(24)23(26)27/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=GVDWJYDLWVNEAX-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344259 SCANS=1232 55.434391 50846.609375 55.739861 59551.085938 57.07082 285817.03125 58.10183 49877.417969 61.434971 51755.371094 64.160202 69166.617188 67.776817 63773.585938 70.057838 92715.3125 70.06588 14922383.0 71.049767 60181.484375 71.086327 546210.8125 72.08152 105262.085938 84.081329 439624.3125 85.101646 450683.25 85.753036 55978.359375 88.039658 75988.117188 89.89872 61081.261719 92.086273 104898.4375 92.551559 99094.320312 96.342407 92349.617188 98.060577 76207.0 108.484337 70132.414062 116.054077 227829.828125 116.070801 38349548.0 116.088127 273074.71875 270.315125 11959899.0 322.346252 16558043.0 324.362427 285839.59375 326.30249 116554.117188 340.355927 559255.75 349.357422 252225.453125 350.342529 95856.0 367.367798 11268922.0 368.351807 36233008.0 368.387421 582781.8125 368.425629 199976.921875 368.448212 260155.28125 385.378204 46153812.0 385.481262 333430.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344260 PEPMASS=407.36 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(24)23(26)27/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=GVDWJYDLWVNEAX-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344260 SCANS=1233 81.57972 2776.919678 83.060921 9810.344727 92.551247 17981.771484 95.060799 5279.486816 101.838364 5340.105469 110.071518 5312.252441 119.457909 2715.857666 124.087341 4574.004395 130.064957 3008.973145 136.060287 4296.922852 137.86412 3103.624756 138.052429 1024672.0 140.116623 2962.095459 218.503403 3029.088867 238.253906 4317.279785 240.990509 3260.300293 322.345123 9158.320312 361.338287 23979.03125 362.351837 133335.96875 363.343353 4150.367676 364.369293 7768.418457 389.34964 155099.296875 390.333557 640468.25 407.248291 17245.248047 407.269775 11383.016602 407.360291 2589829.25 407.449677 15121.414062 407.471863 18410.011719 407.504272 6680.902344 408.35849 79209.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016344261 PEPMASS=407.361 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(24)23(26)27/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=GVDWJYDLWVNEAX-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344261 SCANS=1234 54.188869 2333.397949 64.093132 2140.836426 65.495323 2172.951416 92.551392 10405.008789 138.016174 25150.283203 138.052383 101175.789062 138.062988 5762.277344 176.296204 2779.778076 255.007294 2401.057373 282.314667 2815.646729 304.29657 23308.425781 322.307159 5561.508789 322.344757 6413.032715 348.287292 34391.984375 362.353088 16081.0 363.332855 2542.86084 368.351349 7054.179199 376.262573 3138.875732 389.350037 16412.152344 390.333252 68428.117188 407.313507 40607.9375 407.35556 276352.28125 408.357605 11157.288086 423.016418 2745.288086 END IONS BEGIN IONS TITLE=CCMSLIB00016344262 PEPMASS=385.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(23(26)27)19-18-20-24/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=ZUOUOWPQJJZWTB-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344262 SCANS=1235 57.070801 174722.96875 60.045311 262935.1875 69.070923 39341.160156 70.065857 4862401.0 70.068848 88632.09375 71.086128 281396.21875 72.081573 41652.691406 72.329361 32621.371094 74.024353 53811.125 84.081299 192792.671875 85.101784 251614.109375 86.097153 36479.214844 88.039841 1824974.0 88.076408 32395.681641 91.50441 30592.212891 92.085571 33383.640625 92.553848 103014.8125 97.101013 33475.566406 97.24118 32240.642578 99.117767 32409.769531 108.268623 30379.832031 111.436218 29481.476562 115.08741 32860.4375 116.053886 50365.96875 116.070778 10059439.0 158.154495 35812.453125 197.526642 39215.074219 228.195114 72377.796875 239.271545 36259.875 270.284546 70759.265625 270.314972 2973872.25 270.345123 79125.664062 280.297668 51872.511719 296.331879 43280.71875 322.346222 7703156.5 324.362396 71355.382812 326.264679 74758.195312 326.304657 2443584.75 338.376282 65150.414062 339.336853 763856.8125 339.380676 1553988.5 339.411987 37847.371094 340.35556 145919.578125 349.356476 136714.71875 367.367737 3905028.75 367.404358 62460.535156 368.351929 13628327.0 368.387878 227420.375 368.445435 83875.679688 385.33902 2392775.75 385.378723 10903118.0 388.008209 43617.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344263 PEPMASS=385.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(23(26)27)19-18-20-24/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=ZUOUOWPQJJZWTB-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344263 SCANS=1236 55.434391 50846.609375 55.739861 59551.085938 57.07082 285817.03125 58.10183 49877.417969 61.434971 51755.371094 64.160202 69166.617188 67.776817 63773.585938 70.057838 92715.3125 70.06588 14922383.0 71.049767 60181.484375 71.086327 546210.8125 72.08152 105262.085938 84.081329 439624.3125 85.101646 450683.25 85.753036 55978.359375 88.039658 75988.117188 89.89872 61081.261719 92.086273 104898.4375 92.551559 99094.320312 96.342407 92349.617188 98.060577 76207.0 108.484337 70132.414062 116.054077 227829.828125 116.070801 38349548.0 116.088127 273074.71875 270.315125 11959899.0 322.346252 16558043.0 324.362427 285839.59375 326.30249 116554.117188 340.355927 559255.75 349.357422 252225.453125 350.342529 95856.0 367.367798 11268922.0 368.351807 36233008.0 368.387421 582781.8125 368.425629 199976.921875 368.448212 260155.28125 385.378204 46153812.0 385.481262 333430.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344264 PEPMASS=407.36 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(23(26)27)19-18-20-24/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=ZUOUOWPQJJZWTB-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344264 SCANS=1237 81.57972 2776.919678 83.060921 9810.344727 92.551247 17981.771484 95.060799 5279.486816 101.838364 5340.105469 110.071518 5312.252441 119.457909 2715.857666 124.087341 4574.004395 130.064957 3008.973145 136.060287 4296.922852 137.86412 3103.624756 138.052429 1024672.0 140.116623 2962.095459 218.503403 3029.088867 238.253906 4317.279785 240.990509 3260.300293 322.345123 9158.320312 361.338287 23979.03125 362.351837 133335.96875 363.343353 4150.367676 364.369293 7768.418457 389.34964 155099.296875 390.333557 640468.25 407.248291 17245.248047 407.269775 11383.016602 407.360291 2589829.25 407.449677 15121.414062 407.471863 18410.011719 407.504272 6680.902344 408.35849 79209.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016344265 PEPMASS=407.361 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(23(26)27)19-18-20-24/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=ZUOUOWPQJJZWTB-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344265 SCANS=1238 54.188869 2333.397949 64.093132 2140.836426 65.495323 2172.951416 92.551392 10405.008789 138.016174 25150.283203 138.052383 101175.789062 138.062988 5762.277344 176.296204 2779.778076 255.007294 2401.057373 282.314667 2815.646729 304.29657 23308.425781 322.307159 5561.508789 322.344757 6413.032715 348.287292 34391.984375 362.353088 16081.0 363.332855 2542.86084 368.351349 7054.179199 376.262573 3138.875732 389.350037 16412.152344 390.333252 68428.117188 407.313507 40607.9375 407.35556 276352.28125 408.357605 11157.288086 423.016418 2745.288086 END IONS BEGIN IONS TITLE=CCMSLIB00016344266 PEPMASS=418.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27(29)30)24-25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3,(H,29,30) INCHIAUX=QSORKCAYIVVSNC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344266 SCANS=1239 55.960041 2275.713623 55.963181 1919.18042 56.389141 2225.961914 57.003639 2296.923584 57.070061 3244.401367 62.600391 2297.578613 71.08548 4154.197266 72.907516 2512.010986 77.95153 2688.460449 86.889763 2854.851074 88.039047 4065.120117 91.053711 2640.778076 92.549347 11022.744141 103.05381 6234.611816 103.652367 2480.422852 105.069099 7378.007812 107.048187 2346.987061 120.080948 73012.976562 131.047699 10939.821289 134.096237 26126.630859 149.05835 3147.916504 166.085724 13942.725586 173.024139 2957.160645 245.01268 5240.980957 261.998718 5963.911621 262.992798 2865.313965 308.33078 7217.577637 326.30365 8463.630859 347.361633 2856.859619 358.330353 6064.799805 362.352661 11494.325195 363.357941 2912.260254 372.361938 457779.6875 400.316803 3533.440674 418.367554 545503.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344267 PEPMASS=418.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27(29)30)24-25-21-18-17-19-22-25/h17-19,21-22,26,28H,2-16,20,23-24H2,1H3,(H,29,30) INCHIAUX=QSORKCAYIVVSNC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344267 SCANS=1240 57.07021 13683.175781 58.640179 2424.021484 71.086311 15292.813477 85.101303 10478.981445 88.039253 9104.405273 92.548073 5566.584473 92.553627 10677.178711 93.088127 3786.244873 102.084991 3293.102783 103.05455 21990.482422 103.765388 3097.088135 104.589142 5256.944824 105.070267 24929.447266 107.049278 15077.514648 112.616318 3675.452637 120.080887 323926.1875 120.093773 6245.362305 131.040466 3497.275146 131.049133 47106.8125 134.096344 112170.828125 149.059601 15095.807617 153.048889 2854.573486 162.090881 8535.709961 166.08606 50248.027344 208.064728 3651.765625 270.315735 17715.3125 326.305634 12275.216797 354.336639 3713.560791 372.264282 14949.142578 372.28299 8839.021484 372.361847 1844571.0 400.252167 3652.431885 400.358429 8707.713867 418.25119 13323.088867 418.367371 2206182.75 422.528229 3355.339355 END IONS BEGIN IONS TITLE=CCMSLIB00016344268 PEPMASS=368.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h22H,2-21H2,1H3,(H,25,26) INCHIAUX=ZOGLHDGJIOOEPK-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344268 SCANS=1241 52.90942 79687.007812 56.35981 68497.296875 70.065933 1489507.875 71.086029 96988.25 72.461449 73279.265625 80.584793 134943.109375 84.081352 1376967.5 87.915497 79803.148438 92.085716 193736.734375 92.549026 502378.0 92.555283 194290.796875 116.07093 1055858.5 278.688599 94426.46875 322.266815 394506.9375 322.285645 203274.328125 322.346252 52921656.0 322.4245 364963.25 368.229004 243949.578125 368.255341 736660.6875 368.351807 117197544.0 368.426971 545935.8125 368.448547 751234.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344269 PEPMASS=368.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h22H,2-21H2,1H3,(H,25,26) INCHIAUX=ZOGLHDGJIOOEPK-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344269 SCANS=1242 57.070511 1200796.875 66.052254 412312.5625 69.296883 381556.0625 70.065933 15352501.0 70.06942 727036.0625 71.085823 1528326.875 80.585121 1110143.125 80.875 493947.40625 84.081367 13924157.0 85.101334 1559627.875 86.05085 689574.25 92.08548 1716850.875 92.09478 559925.9375 92.549271 1043284.75 116.062813 467242.15625 116.07074 9944573.0 228.062057 549427.5625 322.266937 3668577.75 322.285156 2260452.5 322.346252 515127776.0 322.409302 3082293.0 322.425262 3608971.5 322.446838 1154564.0 364.942108 660450.125 364.983093 705564.0625 368.174316 778588.125 368.226807 2039970.625 368.255524 6574329.0 368.275085 5928546.5 368.351807 962449984.0 368.427002 4746859.5 368.448883 6519039.0 368.476196 2437223.0 368.557312 900567.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344270 PEPMASS=385.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Octadecanal (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h22H,2-21H2,1H3,(H,25,26) INCHIAUX=ZOGLHDGJIOOEPK-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344270 SCANS=1243 57.070801 174722.96875 60.045311 262935.1875 69.070923 39341.160156 70.065857 4862401.0 70.068848 88632.09375 71.086128 281396.21875 72.081573 41652.691406 72.329361 32621.371094 74.024353 53811.125 84.081299 192792.671875 85.101784 251614.109375 86.097153 36479.214844 88.039841 1824974.0 88.076408 32395.681641 91.50441 30592.212891 92.085571 33383.640625 92.553848 103014.8125 97.101013 33475.566406 97.24118 32240.642578 99.117767 32409.769531 108.268623 30379.832031 111.436218 29481.476562 115.08741 32860.4375 116.053886 50365.96875 116.070778 10059439.0 158.154495 35812.453125 197.526642 39215.074219 228.195114 72377.796875 239.271545 36259.875 270.284546 70759.265625 270.314972 2973872.25 270.345123 79125.664062 280.297668 51872.511719 296.331879 43280.71875 322.346222 7703156.5 324.362396 71355.382812 326.264679 74758.195312 326.304657 2443584.75 338.376282 65150.414062 339.336853 763856.8125 339.380676 1553988.5 339.411987 37847.371094 340.35556 145919.578125 349.356476 136714.71875 367.367737 3905028.75 367.404358 62460.535156 368.351929 13628327.0 368.387878 227420.375 368.445435 83875.679688 385.33902 2392775.75 385.378723 10903118.0 388.008209 43617.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344271 PEPMASS=358.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C21H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-23)21(24)25/h20,22-23H,2-19H2,1H3,(H,24,25) INCHIAUX=RVOJTMWJDVCMDL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344271 SCANS=1244 55.203461 1844.085938 56.050369 6098.335938 57.06892 2293.093018 57.07085 23898.197266 57.366131 2398.932617 60.04528 39554.78125 60.62479 2292.186768 70.065811 16351.375977 70.540817 2160.280762 71.082672 4300.879883 71.086197 23722.466797 74.060707 21089.996094 82.888657 2661.874268 83.086243 2448.791748 85.101662 23146.570312 88.039833 37686.039062 89.581802 3655.804688 92.550507 12607.174805 92.555656 3724.320801 102.05542 6683.849121 102.091797 4499.268066 106.050217 56308.441406 113.424591 2582.617676 128.070633 5519.878418 142.159637 3364.065674 238.254913 2597.618896 268.299713 3024.224365 294.314972 41378.933594 298.33728 10554.938477 300.253784 15337.443359 312.325439 495352.3125 330.303497 13094.703125 340.276764 4775.327148 340.320312 148659.359375 340.356964 21641.609375 341.323059 5365.716309 354.819427 3034.099854 358.238312 8925.87793 358.330475 1395371.625 358.364349 70882.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016344272 PEPMASS=358.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C21H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-23)21(24)25/h20,22-23H,2-19H2,1H3,(H,24,25) INCHIAUX=RVOJTMWJDVCMDL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344272 SCANS=1245 51.939571 2141.587402 56.050159 4622.090332 57.070881 29985.791016 60.045269 56149.355469 62.603298 2259.142578 66.693367 2296.990479 67.98233 2179.144043 68.000999 2625.084961 70.065811 15911.274414 71.086342 32580.732422 71.676582 2298.597412 74.05703 3426.035156 74.060738 37974.8125 75.309799 2546.318359 84.044456 3975.330811 84.749657 2604.290283 85.101837 30238.080078 88.039864 45228.453125 89.581253 4455.255371 90.908493 2611.453125 92.550636 4732.51123 95.367279 2538.410156 102.055237 10065.180664 106.050194 91577.976562 111.524147 2395.650391 121.064911 2590.210693 143.06958 2676.459961 160.074982 2840.319092 173.619385 2700.347168 214.169281 2993.101562 220.179596 2703.835449 237.169159 2946.27002 294.2854 2059.903809 294.314789 50077.640625 312.3255 752079.4375 328.31781 3076.409424 340.2771 5222.359375 340.320465 223416.765625 358.239136 15681.272461 358.25647 11644.825195 358.330902 2119963.0 358.404327 12940.708984 358.423279 13819.918945 END IONS BEGIN IONS TITLE=CCMSLIB00016344273 PEPMASS=372.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C22H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(20(2)24)22(25)26/h20-21,23-24H,3-19H2,1-2H3,(H,25,26) INCHIAUX=YWQWFKLHEYJLQM-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344273 SCANS=1246 56.050411 163159.015625 57.070881 179986.046875 70.06588 39865.398438 71.086243 225145.828125 72.081421 30108.339844 72.089729 14517.137695 74.060707 284671.75 75.007118 32108.341797 81.103111 17002.509766 83.085854 24486.376953 84.081337 20852.365234 85.101768 176155.015625 86.105118 24340.425781 87.026627 23083.068359 88.076302 45808.816406 90.037697 227284.46875 90.34185 14274.587891 91.041161 39109.632812 91.389191 14492.93457 92.028198 30541.048828 92.033508 435799.96875 92.038567 15303.219727 97.10157 16351.810547 98.060211 41941.222656 102.037201 53112.4375 102.055351 367439.21875 103.001427 49716.941406 104.053253 106439.476562 105.056557 23869.394531 106.048897 265103.0625 110.004013 16935.773438 116.070778 195898.59375 118.032043 44783.25 120.028374 98252.734375 120.065857 136571.4375 155.025436 15954.125977 221.696854 17720.804688 270.315491 34222.746094 296.330536 43928.921875 298.338745 25862.136719 308.330536 1162442.75 309.333801 56072.953125 310.337738 287294.09375 312.325226 64495.582031 320.329987 30697.287109 324.356018 55158.570312 325.36557 20223.507812 326.340027 2211047.75 328.320404 123962.59375 336.325867 218655.921875 342.318329 502707.0625 343.279999 26978.013672 343.321777 624986.5 344.317322 13427389.0 344.405945 46714.332031 344.42627 23003.324219 354.254883 19510.449219 354.262207 56170.488281 354.338715 1692514.125 355.341858 25275.978516 372.311523 4561291.5 372.346893 4928771.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344274 PEPMASS=372.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C22H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(20(2)24)22(25)26/h20-21,23-24H,3-19H2,1-2H3,(H,25,26) INCHIAUX=YWQWFKLHEYJLQM-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344274 SCANS=1247 53.901642 3026.161865 54.560211 3646.64209 56.049461 37070.054688 56.052528 6538.627441 57.06987 49678.816406 57.073029 10482.456055 58.06538 5042.236816 62.157082 3683.041504 62.692501 3396.526367 64.650993 3391.23291 70.065376 9990.429688 71.085289 68213.382812 71.089577 9168.111328 72.080963 8844.036133 74.059776 143112.953125 74.064407 15942.202148 76.99456 3417.070312 82.956062 3580.318115 83.085487 5297.725586 84.044327 6842.165527 84.080551 5190.496094 85.100693 71284.226562 88.075233 18690.164062 92.032784 6168.099121 92.551964 21572.869141 93.084221 7280.405273 96.850273 4137.1875 98.05938 15769.882812 102.055351 177321.0 102.061371 10403.797852 112.111519 4924.314941 116.070839 90936.726562 120.065643 75699.515625 120.637787 3449.395996 122.538727 4191.424805 165.162918 4086.669189 189.159241 4805.825195 214.021515 3797.653076 268.29953 5266.73584 298.307465 4481.071289 298.822083 3859.348389 308.330658 289427.28125 308.38382 6070.279297 310.344299 20284.681641 312.323944 4236.495117 326.341034 1274828.375 328.320496 64975.308594 336.325256 123562.8125 342.318085 9890.246094 343.321259 10372.945312 344.316925 256947.015625 354.336304 1031786.1875 372.217468 8977.673828 372.346893 3972302.0 372.445709 27443.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016344275 PEPMASS=394.329 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C22H45NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(20(2)24)22(25)26/h20-21,23-24H,3-19H2,1-2H3,(H,25,26) INCHIAUX=YWQWFKLHEYJLQM-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344275 SCANS=1248 50.297539 1846.182007 55.054871 3857.963867 58.532341 1819.583984 62.650311 2352.999023 69.07045 3064.546143 71.01754 2042.850708 75.383774 2092.045654 75.605667 2338.563965 78.309608 2695.893066 79.075104 2535.405518 83.086166 7439.371582 89.060249 12543.800781 92.550812 2735.352051 97.013817 3230.092529 97.101936 3296.673828 101.02961 2590.977783 104.589737 2469.818359 116.052834 5027.64502 133.086151 8380.257812 140.908478 2753.028564 141.885361 2388.213379 145.173172 2605.373779 151.096527 2772.991699 170.579193 2351.921143 177.112 2570.306396 195.122635 18474.806641 208.20723 2479.94751 224.776123 2740.068115 228.178162 7911.287598 240.178223 5060.375 242.193848 5254.969238 256.174255 3945.682129 304.297821 10392.405273 322.307739 13437.732422 332.291748 54693.527344 348.336029 12646.635742 350.302673 24551.470703 350.340576 15832.580078 366.319397 10616.755859 376.318726 23886.623047 394.32666 306364.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016344276 PEPMASS=457.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-28(29(32)33)23-25-24-31-27-21-18-17-20-26(25)27/h17-18,20-21,24,28,30-31H,2-16,19,22-23H2,1H3,(H,32,33) INCHIAUX=RRPIECGMDIVSLZ-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344276 SCANS=1249 50.63147 2138.758545 50.819439 3607.614014 70.309807 2521.81543 71.485977 2429.103027 72.398857 3030.223145 86.741402 2484.039062 88.040024 27543.613281 92.553886 3255.453857 118.065842 2960.977051 128.070496 18610.494141 132.080734 190029.234375 142.15921 3226.140137 144.080673 9721.866211 146.059982 53281.398438 158.154114 4834.124512 175.097504 5272.513672 188.070435 146565.765625 188.087631 5737.931152 188.149979 2836.738037 199.859283 2428.583252 256.209778 7428.449219 257.212433 9584.977539 268.227295 11215.140625 300.252869 64317.082031 322.344543 3658.926514 326.304657 36976.726562 368.351227 11382.764648 372.36145 23399.714844 411.372955 8539.790039 418.367859 15866.167969 457.379425 99728.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016344277 PEPMASS=457.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-28(29(32)33)23-25-24-31-27-21-18-17-20-26(25)27/h17-18,20-21,24,28,30-31H,2-16,19,22-23H2,1H3,(H,32,33) INCHIAUX=RRPIECGMDIVSLZ-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344277 SCANS=1250 50.81414 7063.698242 50.8172 24575.619141 50.819759 209842.15625 54.27515 7032.126465 57.070789 25502.96875 60.04528 142578.296875 70.358139 6884.39502 71.086243 71544.046875 74.024551 39869.375 76.040024 8579.165039 77.039719 8487.544922 83.085762 10943.896484 84.081543 8824.155273 85.101738 69582.75 88.039864 1510513.625 88.044151 21370.695312 91.054916 12061.644531 92.5495 10760.998047 95.162491 7207.773926 97.101768 13695.40918 99.117142 8568.021484 105.070107 14007.84082 114.342293 10166.646484 115.054497 41665.851562 116.106827 19287.074219 117.057228 62760.644531 117.070007 20254.638672 118.05719 5835.486816 118.065224 224515.828125 130.065369 38777.503906 131.072983 17636.203125 131.346329 11207.326172 132.042114 12952.286133 132.054245 27973.138672 132.060028 78068.203125 132.064209 60777.574219 132.080765 11229728.0 132.097168 65097.671875 132.101456 82577.84375 132.107346 23554.744141 132.113373 16576.130859 132.124771 16555.763672 142.065125 41785.90625 143.073181 22788.716797 144.044479 20803.996094 144.080704 601954.4375 146.03627 18280.998047 146.059921 3192223.0 160.075348 45903.117188 170.059937 189521.96875 175.09787 10674.568359 188.004944 13140.246094 188.035202 57002.242188 188.043411 39529.109375 188.070435 8066503.5 188.105484 48980.273438 188.12561 15039.450195 188.145767 14661.297852 270.315094 288726.59375 273.012695 8700.644531 280.299866 25653.730469 294.278595 169286.921875 296.332275 20059.130859 300.252838 30059.580078 314.301086 9434.223633 326.304901 2312109.5 328.320221 11085.166992 342.335419 68515.398438 343.192749 9074.824219 411.373077 356909.4375 439.3526 177088.609375 457.378235 4186898.0 457.429901 52864.90625 457.508881 24983.384766 END IONS BEGIN IONS TITLE=CCMSLIB00016344278 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(27(30)31)23-24-18-20-25(29)21-19-24/h18-21,26,28-29H,2-17,22-23H2,1H3,(H,30,31) INCHIAUX=GHAXTSRJNHYMFC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344278 SCANS=1251 53.596371 2374.33667 57.070229 10739.743164 57.072971 5051.858398 71.086243 17754.287109 76.061707 2483.681885 85.10112 12333.625977 91.054283 12269.737305 92.552872 13723.930664 92.785294 2996.076904 94.370888 2963.779785 95.048737 7451.708984 97.086868 3222.010742 103.054398 4263.856934 107.049629 3146.74585 108.588272 3753.574707 119.049271 111287.734375 121.064911 49781.953125 123.044144 193527.53125 136.075577 121596.671875 147.0439 164796.328125 150.091248 43872.925781 165.054489 326795.46875 165.0672 4912.4375 178.086212 4238.526367 182.081024 16758.472656 205.10997 3189.120117 268.298737 5903.115723 269.456635 3551.718994 270.315155 225218.921875 270.345306 6363.766602 282.315338 5853.914062 285.878082 3924.377197 388.35675 1225869.375 388.46048 8357.399414 416.354523 8354.607422 434.240509 11228.831055 434.362396 1951993.875 434.457947 7616.498047 434.486572 13045.166992 END IONS BEGIN IONS TITLE=CCMSLIB00016344279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(27(30)31)23-24-18-20-25(29)21-19-24/h18-21,26,28-29H,2-17,22-23H2,1H3,(H,30,31) INCHIAUX=GHAXTSRJNHYMFC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch1_P1_B8.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344279 SCANS=1252 50.70269 2483.817383 50.70472 10505.310547 66.943573 1881.862671 91.224503 2259.400391 92.926277 2325.841797 116.052681 2498.639404 126.127312 2745.865234 175.096848 4025.445312 210.221085 5592.748535 244.208008 5133.089844 256.208862 52229.96875 284.202332 7043.806641 328.320953 17492.652344 369.353027 4684.115234 383.348602 3473.330566 390.201111 2787.897705 391.346252 2830.279785 424.357635 4452.034668 438.335724 7462.91748 439.339264 27472.609375 456.341248 197584.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016344280 PEPMASS=406.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C20H31N5O4/c1-2-3-4-5-6-7-8-9-10-21-20-23-18-17(19(28)24-20)22-13-25(18)16-11-14(27)15(12-26)29-16/h6-7,13-16,26-27H,2-5,8-12H2,1H3,(H2,21,23,24,28)/b7-6-/t14-,15+,16+/m0/s1 INCHIAUX=SIRCNPIYVIISFK-QOPOZANVSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344280 SCANS=1253 68.549026 19161.404297 69.033951 4836.041016 69.070587 12337.532227 71.013344 5617.177734 73.028976 10772.290039 74.096878 4501.644043 83.085869 19854.527344 85.028923 12291.542969 89.042374 21888.734375 92.552353 7150.518555 97.101227 12133.782227 101.558937 5190.037109 103.039543 4566.758789 105.036987 16176.884766 106.065231 10654.68457 113.107513 415391.875 113.11319 8040.712891 113.115639 13235.864258 114.12796 6609.69043 115.038986 11607.924805 121.271873 5737.608887 122.071404 41094.050781 124.086922 93550.460938 133.049606 14037.235352 135.054611 10497.507812 135.116287 38307.855469 136.061569 168565.0 136.075317 44570.320312 136.120239 25560.146484 145.068146 14693.110352 148.049149 6420.638672 148.061554 293511.0 149.069839 8116.028809 153.113449 10282.373047 162.077606 12711.265625 162.127502 73038.007812 163.961151 5595.681152 168.174194 9829.108398 174.054962 8013.415527 182.190323 23785.724609 182.809845 6865.729004 184.205704 11342.146484 196.205887 14310.869141 210.094254 13006.729492 232.169006 22533.113281 247.191345 13462.160156 250.191437 6482.143555 251.194 7079.112793 257.176147 23385.904297 269.142609 192767.078125 270.144257 9333.371094 274.139618 57734.367188 274.153992 49247.621094 274.202057 9050335.0 274.264709 54495.695312 293.054443 6637.875 302.247192 476179.875 306.315216 34687.578125 316.212463 28807.375 334.345184 44085.046875 342.15506 45502.957031 346.345795 6274.138184 348.361115 95303.773438 370.987305 5689.327148 373.332642 128454.65625 374.336945 5651.499023 393.391907 5934.255371 406.156738 35612.355469 406.183136 15707.72168 406.243896 2563244.0 406.331573 24569.783203 406.358795 18549.421875 406.414612 363541.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344281 PEPMASS=406.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C20H31N5O4/c1-2-3-4-5-6-7-8-9-10-21-20-23-18-17(19(28)24-20)22-13-25(18)16-11-14(27)15(12-26)29-16/h6-7,13-16,26-27H,2-5,8-12H2,1H3,(H2,21,23,24,28)/b7-6-/t14-,15+,16+/m0/s1 INCHIAUX=SIRCNPIYVIISFK-QOPOZANVSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344281 SCANS=1254 55.055111 4426.97168 57.44643 2495.187012 67.436218 2878.001953 69.070511 12543.491211 72.547913 5898.487793 83.086067 16705.5 92.553833 3372.011475 97.101547 11057.019531 99.044357 9143.0625 104.07077 2803.454346 106.0653 7605.140625 110.92775 2993.589355 113.107536 24289.876953 117.055183 17203.277344 122.070457 2568.365479 135.030792 4872.63916 136.048889 2922.803955 151.049194 3248.16626 152.043884 6490.620605 152.056534 160480.515625 153.040207 10938.485352 153.053497 3647.254395 160.04306 3026.012451 162.127426 60334.433594 164.056458 405361.71875 164.085281 3868.287109 166.472382 3238.213623 168.047089 3788.062988 174.054962 8056.42334 184.206009 14915.542969 189.076874 4721.592773 232.168716 15505.161133 250.142639 2942.215576 273.170502 8390.21582 274.202179 34943.628906 290.110931 6479.231934 290.128815 17921.820312 290.143097 13764.287109 290.197052 2973001.0 290.249603 15249.042969 290.263885 20173.417969 302.247314 344631.5625 326.349731 3238.810547 334.341125 3386.176025 348.36084 6004.602051 373.333221 107428.414062 374.336487 4930.591797 406.178162 22682.283203 406.326813 21092.832031 406.414062 21297.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016344282 PEPMASS=406.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C20H31N5O4/c1-2-3-4-5-6-7-8-9-10-21-20-23-18-17(19(28)24-20)22-13-25(18)16-11-14(27)15(12-26)29-16/h6-7,13-16,26-27H,2-5,8-12H2,1H3,(H2,21,23,24,28)/b7-6-/t14-,15+,16+/m0/s1 INCHIAUX=SIRCNPIYVIISFK-QOPOZANVSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344282 SCANS=1255 55.05521 9943.770508 57.070419 2334.98877 68.926613 3186.198486 69.070702 15278.161133 72.547623 10320.71582 73.029137 3837.432373 81.102814 2912.30542 83.08622 27094.806641 92.409523 3224.325439 92.550163 5756.823242 97.101433 17245.572266 99.044296 14033.147461 107.814003 2775.338135 110.035606 4303.068848 117.054817 29316.117188 128.045624 5374.114746 135.031113 10201.47168 136.075699 5086.036621 145.205063 3026.067871 150.091248 5391.657227 151.049622 4840.518066 152.043793 7104.544434 152.056564 271975.625 153.04068 27907.583984 153.051971 5399.779785 164.056442 641239.0 178.071976 5498.929688 184.205734 11119.923828 189.076431 5166.102539 191.698318 3510.377197 203.092102 3109.374512 218.151871 5329.816406 232.168274 7059.200684 273.169464 18629.210938 274.201416 17571.673828 289.904449 3396.12793 290.111145 12074.530273 290.129883 33217.953125 290.143524 33455.683594 290.197052 4679708.0 290.25119 20253.966797 290.264618 32686.605469 290.30365 5760.042969 302.21286 7014.384766 302.24707 130497.289062 341.288544 3787.187744 373.332062 37555.816406 374.333527 4752.29248 388.32132 5543.328613 406.240997 7036.969238 406.332611 15739.508789 END IONS BEGIN IONS TITLE=CCMSLIB00016344283 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-13-18-16-14(17(20)21)11-10-12-15(16)19/h6-7,10-12,18-19H,2-5,8-9,13H2,1H3,(H,20,21)/b7-6- INCHIAUX=BFEBNRPKKPDPAH-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344283 SCANS=1256 51.32695 3621.775635 51.374908 4295.374023 55.05434 76124.609375 55.057301 13497.586914 57.070049 11454.291992 57.072529 5101.160156 61.834839 4111.15332 67.054123 35182.136719 67.635498 4425.601562 68.542923 3941.884521 69.069763 210299.71875 69.073883 20460.197266 71.085648 9426.052734 73.0457 5815.105469 81.069527 89687.296875 83.085213 210640.140625 83.090584 14073.791016 92.550903 16684.150391 95.085953 116992.375 95.091476 7860.163086 97.101608 106800.679688 107.450081 4439.374512 109.101181 6419.333496 110.05912 14247.756836 118.951881 4208.833008 120.043953 8356.379883 122.060097 87732.617188 122.435242 5332.404297 123.116257 8538.411133 124.075684 9104.100586 124.08609 47806.496094 125.089493 20392.509766 128.799713 4753.662598 131.048492 10900.641602 133.052322 4980.723633 133.470535 4877.130371 134.059952 52273.886719 136.039154 535387.125 136.049286 10764.50293 136.054642 12907.366211 136.075455 108548.1875 137.059586 62308.003906 137.132263 47494.894531 138.054916 58592.515625 145.064117 11605.499023 146.059891 429846.5625 146.076813 7867.615234 147.293365 4831.69873 148.039078 158268.890625 148.075409 70740.4375 150.05484 249093.625 154.049637 145123.359375 156.173569 11516.836914 159.066772 17543.134766 160.075775 39706.261719 162.054718 163413.21875 162.091537 21966.791016 163.0625 24226.300781 164.057831 6567.705566 164.070221 88659.203125 166.028137 5511.317871 166.049606 221440.375 168.173935 8478.96875 172.075699 29801.689453 174.090149 13929.65332 176.070328 151582.09375 177.151871 4990.657227 184.074936 15577.086914 185.083328 51344.367188 186.090805 58256.085938 188.105911 15582.067383 190.085327 20370.65625 190.122543 6691.073242 193.145584 7444.13623 198.090912 9885.166992 199.098999 11206.248047 199.862549 4634.225586 200.106506 24670.835938 204.099701 11446.702148 207.141296 7196.891113 207.16153 274530.0625 207.178329 3832.188232 207.181961 6029.628906 208.16951 63042.089844 218.153168 7347.993652 228.172714 5267.254883 230.152908 24804.820312 232.168518 7540.976074 239.143616 5176.174805 246.18486 44665.3125 256.169067 605471.375 274.117554 20183.814453 274.131958 11925.735352 274.179565 2975630.0 274.242004 21729.203125 292.123505 16742.357422 292.137024 47680.921875 292.152161 14039.347656 292.190216 3123160.25 292.218933 83903.0 292.260498 509880.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344284 PEPMASS=213.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNNC(C)=O INCHI=InChI=1S/C12H24N2O/c1-3-4-5-6-7-8-9-10-11-13-14-12(2)15/h7-8,13H,3-6,9-11H2,1-2H3,(H,14,15)/b8-7- INCHIAUX=PMBXNONMTLHFGW-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344284 SCANS=1257 52.11013 1917.541504 53.298279 4412.775391 54.749969 1992.825562 55.055031 35082.015625 57.070709 2890.862305 58.066319 4234.40918 60.081779 3172.779785 60.960781 2059.108643 69.070633 3016.782715 71.049858 10205.413086 73.065468 86363.46875 75.055931 5651.495117 78.827797 2541.720459 82.065697 318169.1875 83.086113 6999.387695 84.081337 19851.4375 87.055962 13332.103516 92.550529 3348.738037 97.101547 2532.994385 100.076042 31440.652344 104.868912 2541.853027 112.075974 33668.675781 114.128036 7192.870117 118.420433 2828.466064 133.180954 2493.114014 135.523163 2785.835205 154.122437 593312.1875 154.157654 6726.880859 157.177307 2914.240479 171.185654 3774.898682 178.002014 2949.132812 213.117249 3777.724609 213.140091 9477.767578 213.154129 12799.513672 213.162796 15369.686523 213.195786 2440310.0 213.237442 60717.003906 213.273743 4474.791504 END IONS BEGIN IONS TITLE=CCMSLIB00016344285 PEPMASS=274.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C15H23N5/c1-2-3-4-5-6-7-8-9-10-16-14-13-15(18-11-17-13)20-12-19-14/h6-7,11-12H,2-5,8-10H2,1H3,(H2,16,17,18,19,20)/b7-6- INCHIAUX=OZYBGHFPKTXBFW-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344285 SCANS=1258 50.408058 1827.963135 50.93552 2011.919922 54.52441 1773.171143 55.05508 12370.827148 55.44698 1993.099243 62.207481 2347.871094 68.549583 3195.0625 69.070618 20021.947266 72.081039 2762.820312 81.070328 7642.324219 82.048012 2431.165527 83.086029 24185.443359 86.097061 2480.837646 88.039742 2946.105225 90.037727 2808.748535 94.371803 2285.775635 95.085747 7963.187988 97.101578 12344.569336 102.037338 6443.921875 104.052788 9467.100586 107.085037 2608.213623 109.052002 3083.280273 116.107491 3503.331299 117.110023 3227.690918 120.044159 2675.118896 120.924454 6977.847168 122.060417 18520.201172 122.070183 12309.518555 123.066833 4265.75293 123.074463 12212.302734 124.078148 4710.352051 124.086853 33373.636719 125.083122 4044.708984 125.090363 42282.554688 126.093689 8792.391602 134.059448 8722.106445 135.054047 8355.024414 135.116318 9291.016602 136.061615 173005.75 136.074921 15467.038086 136.119598 2985.070801 137.132568 11556.770508 138.090729 4217.231934 138.137177 2230.060791 140.092789 3594.164307 144.082626 2528.539062 146.059784 16705.423828 148.04216 6363.298828 148.049011 3266.600342 148.061554 270841.84375 148.073471 6806.080566 149.07016 4922.07959 150.054565 7263.28125 150.09108 34896.191406 154.122543 2642.484619 156.173996 2471.63916 160.075607 2483.162109 161.082886 4248.519531 162.054321 4035.086426 162.077057 10279.356445 176.070282 3919.983643 176.987381 5028.614746 186.090668 6908.548828 190.122498 3543.271729 194.997375 7528.225586 200.106689 3187.205078 202.123489 4302.342773 204.120911 2952.598633 204.138168 31450.988281 214.086777 4136.125977 216.138336 12106.108398 218.154358 14647.688477 228.177719 47998.941406 242.114075 2702.27832 242.153214 5755.242676 243.116959 3342.187988 247.190277 3431.493408 256.13092 2860.939697 256.16864 15611.374023 256.191315 4658.612305 257.175171 6037.102051 274.142395 138959.796875 274.202057 2105106.0 274.279907 7071.552734 END IONS BEGIN IONS TITLE=CCMSLIB00016344286 PEPMASS=406.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C20H31N5O4/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-12-22-18)25(13-24-15)20-17(28)16(27)14(11-26)29-20/h6-7,12-14,16-17,20,26-28H,2-5,8-11H2,1H3,(H,21,22,23)/b7-6-/t14-,16-,17-,20-/m1/s1 INCHIAUX=AILNKWVEVFSWGI-GVQYWVNLSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344286 SCANS=1259 68.549026 19161.404297 69.033951 4836.041016 69.070587 12337.532227 71.013344 5617.177734 73.028976 10772.290039 74.096878 4501.644043 83.085869 19854.527344 85.028923 12291.542969 89.042374 21888.734375 92.552353 7150.518555 97.101227 12133.782227 101.558937 5190.037109 103.039543 4566.758789 105.036987 16176.884766 106.065231 10654.68457 113.107513 415391.875 113.11319 8040.712891 113.115639 13235.864258 114.12796 6609.69043 115.038986 11607.924805 121.271873 5737.608887 122.071404 41094.050781 124.086922 93550.460938 133.049606 14037.235352 135.054611 10497.507812 135.116287 38307.855469 136.061569 168565.0 136.075317 44570.320312 136.120239 25560.146484 145.068146 14693.110352 148.049149 6420.638672 148.061554 293511.0 149.069839 8116.028809 153.113449 10282.373047 162.077606 12711.265625 162.127502 73038.007812 163.961151 5595.681152 168.174194 9829.108398 174.054962 8013.415527 182.190323 23785.724609 182.809845 6865.729004 184.205704 11342.146484 196.205887 14310.869141 210.094254 13006.729492 232.169006 22533.113281 247.191345 13462.160156 250.191437 6482.143555 251.194 7079.112793 257.176147 23385.904297 269.142609 192767.078125 270.144257 9333.371094 274.139618 57734.367188 274.153992 49247.621094 274.202057 9050335.0 274.264709 54495.695312 293.054443 6637.875 302.247192 476179.875 306.315216 34687.578125 316.212463 28807.375 334.345184 44085.046875 342.15506 45502.957031 346.345795 6274.138184 348.361115 95303.773438 370.987305 5689.327148 373.332642 128454.65625 374.336945 5651.499023 393.391907 5934.255371 406.156738 35612.355469 406.183136 15707.72168 406.243896 2563244.0 406.331573 24569.783203 406.358795 18549.421875 406.414612 363541.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344287 PEPMASS=406.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C20H31N5O4/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-12-22-18)25(13-24-15)20-17(28)16(27)14(11-26)29-20/h6-7,12-14,16-17,20,26-28H,2-5,8-11H2,1H3,(H,21,22,23)/b7-6-/t14-,16-,17-,20-/m1/s1 INCHIAUX=AILNKWVEVFSWGI-GVQYWVNLSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344287 SCANS=1260 55.055111 4426.97168 57.44643 2495.187012 67.436218 2878.001953 69.070511 12543.491211 72.547913 5898.487793 83.086067 16705.5 92.553833 3372.011475 97.101547 11057.019531 99.044357 9143.0625 104.07077 2803.454346 106.0653 7605.140625 110.92775 2993.589355 113.107536 24289.876953 117.055183 17203.277344 122.070457 2568.365479 135.030792 4872.63916 136.048889 2922.803955 151.049194 3248.16626 152.043884 6490.620605 152.056534 160480.515625 153.040207 10938.485352 153.053497 3647.254395 160.04306 3026.012451 162.127426 60334.433594 164.056458 405361.71875 164.085281 3868.287109 166.472382 3238.213623 168.047089 3788.062988 174.054962 8056.42334 184.206009 14915.542969 189.076874 4721.592773 232.168716 15505.161133 250.142639 2942.215576 273.170502 8390.21582 274.202179 34943.628906 290.110931 6479.231934 290.128815 17921.820312 290.143097 13764.287109 290.197052 2973001.0 290.249603 15249.042969 290.263885 20173.417969 302.247314 344631.5625 326.349731 3238.810547 334.341125 3386.176025 348.36084 6004.602051 373.333221 107428.414062 374.336487 4930.591797 406.178162 22682.283203 406.326813 21092.832031 406.414062 21297.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016344288 PEPMASS=406.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_cis-4-decanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C20H31N5O4/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-12-22-18)25(13-24-15)20-17(28)16(27)14(11-26)29-20/h6-7,12-14,16-17,20,26-28H,2-5,8-11H2,1H3,(H,21,22,23)/b7-6-/t14-,16-,17-,20-/m1/s1 INCHIAUX=AILNKWVEVFSWGI-GVQYWVNLSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344288 SCANS=1261 55.05521 9943.770508 57.070419 2334.98877 68.926613 3186.198486 69.070702 15278.161133 72.547623 10320.71582 73.029137 3837.432373 81.102814 2912.30542 83.08622 27094.806641 92.409523 3224.325439 92.550163 5756.823242 97.101433 17245.572266 99.044296 14033.147461 107.814003 2775.338135 110.035606 4303.068848 117.054817 29316.117188 128.045624 5374.114746 135.031113 10201.47168 136.075699 5086.036621 145.205063 3026.067871 150.091248 5391.657227 151.049622 4840.518066 152.043793 7104.544434 152.056564 271975.625 153.04068 27907.583984 153.051971 5399.779785 164.056442 641239.0 178.071976 5498.929688 184.205734 11119.923828 189.076431 5166.102539 191.698318 3510.377197 203.092102 3109.374512 218.151871 5329.816406 232.168274 7059.200684 273.169464 18629.210938 274.201416 17571.673828 289.904449 3396.12793 290.111145 12074.530273 290.129883 33217.953125 290.143524 33455.683594 290.197052 4679708.0 290.25119 20253.966797 290.264618 32686.605469 290.30365 5760.042969 302.21286 7014.384766 302.24707 130497.289062 341.288544 3787.187744 373.332062 37555.816406 374.333527 4752.29248 388.32132 5543.328613 406.240997 7036.969238 406.332611 15739.508789 END IONS BEGIN IONS TITLE=CCMSLIB00016344289 PEPMASS=248.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ccc(O)cc1 INCHI=InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-14-17-15-10-12-16(18)13-11-15/h6-7,10-13,17-18H,2-5,8-9,14H2,1H3/b7-6- INCHIAUX=VNZILMCQOIKSIG-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344289 SCANS=1262 51.137131 2382.364502 53.039478 5630.543945 55.05508 165359.515625 55.05743 2993.412354 57.07077 25083.830078 58.32048 2414.598633 60.327789 2903.573486 62.049068 8219.010742 63.91721 2575.007568 67.054863 3976.63916 69.070587 262266.5625 69.076134 5242.811523 71.086227 15099.588867 77.039368 3519.688965 81.070251 13159.359375 81.36187 3310.080811 82.073868 2818.431885 83.086067 438145.9375 92.050034 10201.09668 92.552643 7550.142578 94.065666 5232.567383 95.049698 28836.199219 95.085854 8990.597656 96.089058 4017.262207 97.065193 5162.893066 97.101547 237026.40625 109.052406 37820.863281 109.102524 3100.962646 110.060257 576074.6875 110.517067 3300.790527 111.044182 3747.709961 111.063744 5087.991699 117.07093 2879.949951 120.044403 5432.750488 121.656212 3091.194336 122.042213 6970.376953 122.045891 7154.682617 122.060066 1521179.5 122.0783 9327.387695 122.083549 4393.4375 123.063377 21164.642578 124.065819 7941.241699 124.075768 3891.994141 124.086952 20931.511719 125.059937 15661.087891 125.090446 15805.084961 136.075333 28081.517578 137.132111 6041.58252 138.135529 8664.249023 139.138718 6520.675293 147.079178 3209.473145 148.075668 4488.358887 149.078781 4805.179199 150.09053 3956.615967 162.092087 2757.896484 164.106995 5369.621582 190.121796 25490.080078 198.091141 3647.222168 202.418503 3124.774414 204.137314 13982.174805 206.154922 5484.029297 230.117142 7230.069336 230.153748 5972.532227 248.104736 3246.113037 248.128128 82907.15625 248.14566 10319.366211 248.158844 36016.964844 248.170227 25380.347656 248.200424 3898896.0 248.24144 23137.603516 248.253967 27244.730469 248.269135 10756.963867 END IONS BEGIN IONS TITLE=CCMSLIB00016344290 PEPMASS=248.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_cis-4-decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ccc(O)cc1 INCHI=InChI=1S/C16H25NO/c1-2-3-4-5-6-7-8-9-14-17-15-10-12-16(18)13-11-15/h6-7,10-13,17-18H,2-5,8-9,14H2,1H3/b7-6- INCHIAUX=VNZILMCQOIKSIG-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:4723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344290 SCANS=1263 55.05307 1360.144165 55.055119 12942.155273 69.070663 23431.285156 80.301468 1752.186768 81.070518 2829.783447 83.086067 35743.21875 92.551666 8900.558594 95.049309 2410.499756 97.101723 20663.955078 106.885727 1829.724365 107.049423 6870.28125 109.05246 3360.551025 110.060333 51195.339844 110.725861 1945.891235 122.060127 139047.59375 123.063293 2916.495605 124.086861 11056.21582 125.090302 8121.509766 133.064667 3853.673828 139.039505 3210.709961 213.110809 2161.452148 234.681824 2000.022095 248.073639 2077.820801 248.10788 2526.486328 248.132126 4173.656738 248.142502 1865.941406 248.159775 4667.666504 248.170654 3857.911133 248.200577 457620.96875 248.235931 11092.913086 END IONS BEGIN IONS TITLE=CCMSLIB00016344291 PEPMASS=504.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C26H37N3O5S/c1-4-5-6-7-8-9-10-11-16-27-19(17-12-14-18(30)15-13-17)22(31)28-20-23(32)29-21(25(33)34)26(2,3)35-24(20)29/h8-9,12-15,19-21,24,27,30H,4-7,10-11,16H2,1-3H3,(H,28,31)(H,33,34)/b9-8-/t19?,20-,21+,24-/m1/s1 INCHIAUX=NEARESNPPJXBBF-KNFCGCISSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344291 SCANS=1264 55.055031 379988.0625 55.70499 39466.285156 56.027901 344972.875 57.070671 48763.039062 60.009529 36154.867188 69.070541 622544.125 70.029213 57066.460938 70.065804 738683.25 71.086014 55150.171875 74.10968 41401.96875 81.070427 61271.546875 82.065483 73963.242188 83.086052 1860528.375 86.006348 138594.484375 92.549026 96711.898438 92.554153 77050.015625 96.044777 228644.328125 97.101624 1157242.875 99.044273 86304.28125 107.049263 388477.0625 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SMILES=CCCCC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C20H32N5O7P/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-12-22-18)25(13-24-15)20-17(27)16(26)14(32-20)11-31-33(28,29)30/h6-7,12-14,16-17,20,26-27H,2-5,8-11H2,1H3,(H,21,22,23)(H2,28,29,30)/b7-6-/t14-,16-,17-,20-/m1/s1 INCHIAUX=WGRAEUBRPAXAMS-GVQYWVNLSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344294 SCANS=1267 56.4655 74657.007812 74.044891 7718.062012 77.077957 5803.791504 90.97673 18668.041016 92.553101 37914.308594 94.617661 6441.864746 97.02874 53833.277344 97.365623 6421.149414 102.354591 6264.860352 104.992439 13278.769531 112.016518 6186.276367 119.010422 527847.4375 119.018219 7135.138672 120.966164 692703.4375 120.974373 9957.37793 136.061371 13308.856445 137.020294 7045.749512 138.976059 9404.716797 140.601837 7292.43457 148.061142 28056.773438 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174.066391 223578.40625 174.12735 559187.9375 178.031021 171394.03125 187.053772 214524.765625 190.03183 336261.8125 192.029739 313925.5625 192.047546 6793141.0 193.060623 672337.75 197.038818 141088.375 206.050522 154202.96875 211.07106 1465474.75 218.026459 410300.71875 244.15303 1071857.25 244.165131 664294.0 244.205566 152468864.0 244.257629 847045.375 244.302231 250090.84375 259.088928 754243.125 272.201385 323494.75 289.10022 266530.1875 292.326691 138979.609375 300.612701 151280.375 305.095856 584845.5625 311.811707 142190.703125 329.223145 214127.21875 354.628906 166594.96875 400.474487 146369.328125 455.373718 167396.484375 456.972168 163639.3125 488.256836 70620408.0 488.401306 444649.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016344296 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ccc(OC)cc1 INCHI=InChI=1S/C17H27NO/c1-3-4-5-6-7-8-9-10-15-18-16-11-13-17(19-2)14-12-16/h7-8,11-14,18H,3-6,9-10,15H2,1-2H3/b8-7- INCHIAUX=YQHPXGOYFRTSDY-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344296 SCANS=1269 52.82584 3763.769531 53.039379 4576.164551 55.05257 8007.908691 55.055099 112534.335938 55.057659 4155.361816 57.070671 18728.869141 65.552681 18705.107422 67.054832 5223.259766 69.07061 181370.59375 69.073708 2575.720947 69.074493 6783.08252 71.086143 9799.567383 72.175293 4209.130371 72.179031 5009.09668 78.919197 4560.646973 81.070374 6087.447754 83.086082 295850.46875 83.090202 3102.074219 92.551537 8816.541016 97.095337 9499.445312 97.101593 163677.828125 106.065308 6496.928711 107.049217 10960.40918 108.044579 27757.091797 109.052467 84360.140625 111.080757 6202.490723 122.060204 64602.503906 123.067886 558209.125 124.075722 883144.375 135.116531 21815.515625 136.075531 1369293.375 136.096848 6984.405273 137.079071 11380.74707 138.080521 5165.854004 138.135742 4601.458984 140.106934 14279.004883 147.080124 5413.635742 148.075455 14031.367188 149.083496 7677.602539 150.091354 34957.335938 162.090668 7622.777344 164.106659 8670.389648 169.393494 4876.579102 179.266556 5025.786133 190.123123 4926.210449 204.138809 8267.385742 225.708115 4587.543945 247.190475 15096.614258 261.205322 4845.305176 262.094147 7640.34668 262.124603 9559.681641 262.157257 44752.335938 262.170898 33278.933594 262.216064 7715238.0 262.262054 50364.410156 262.274017 53139.667969 262.29071 20113.537109 262.322845 8470.31543 END IONS BEGIN IONS TITLE=CCMSLIB00016344297 PEPMASS=382.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C19H31N3O5/c1-2-3-4-5-6-7-8-9-11-20-15-10-12-22(19(26)21-15)18-17(25)16(24)14(13-23)27-18/h6-7,10,12,14,16-18,23-25H,2-5,8-9,11,13H2,1H3,(H,20,21,26)/b7-6-/t14-,16-,17-,18-/m1/s1 INCHIAUX=ZIGFFZVWOOOXHC-LMMIFDNMSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344297 SCANS=1270 55.05291 7661.202637 55.05508 29123.208984 57.070518 5574.157227 62.5462 25985.314453 69.070663 31108.927734 81.044952 6196.625977 83.086143 81927.953125 88.075989 12242.454102 92.551971 43672.535156 97.10157 42726.945312 101.042442 7480.766113 110.070663 7969.063965 112.050713 376001.375 112.058731 13522.34375 116.099403 9920.71875 116.107147 129202.375 122.063164 8563.130859 122.071381 124849.203125 124.050568 235110.65625 124.058662 4822.677246 124.086647 49765.992188 124.119232 7443.916016 136.061584 10751.352539 138.066299 9711.141602 150.094482 73847.8125 153.113022 22919.724609 156.058716 31191.771484 157.687057 7754.544434 200.067963 7364.149902 223.09169 7882.386719 227.078461 23191.71875 240.11647 65153.777344 244.105545 46321.636719 250.076065 10597.994141 250.120926 26195.740234 250.13678 74115.804688 250.149216 63251.859375 250.190918 11708331.0 250.233917 62989.671875 250.245026 78731.335938 250.2603 25336.632812 254.132111 23581.941406 256.104706 55284.554688 271.158325 541297.3125 272.161041 20172.568359 338.206879 17548.566406 365.218964 10535.964844 382.245209 622443.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344298 PEPMASS=502.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C20H32N5O8P/c1-2-3-4-5-6-7-8-9-10-21-20-23-17-14(18(28)24-20)22-12-25(17)19-16(27)15(26)13(33-19)11-32-34(29,30)31/h6-7,12-13,15-16,19,26-27H,2-5,8-11H2,1H3,(H2,29,30,31)(H2,21,23,24,28)/b7-6-/t13-,15-,16-,19-/m1/s1 INCHIAUX=RNFKHAATDBYORR-KVTHGGKBSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344298 SCANS=1271 53.149921 2594.61792 55.055149 6191.061035 55.814259 6910.640137 57.070591 3747.583008 69.070488 15025.686523 72.547569 11171.844727 83.086243 30787.214844 85.704842 2862.352295 90.911133 3262.19165 90.977081 6554.282227 92.547897 8533.211914 92.554367 14975.910156 93.134567 4182.052246 97.028816 62830.484375 97.101418 12363.299805 119.085716 4337.850098 130.914886 3041.447266 135.03067 9088.503906 147.116608 39238.640625 152.056564 281524.3125 152.069458 5233.434082 153.040665 26697.554688 164.056442 608347.625 173.132248 3861.60376 175.148224 5462.494141 189.077484 6366.532227 190.087128 3756.960449 191.092072 3453.218018 273.170532 14427.054688 277.273102 3749.565918 290.092743 5657.711426 290.111237 11639.366211 290.130005 40969.75 290.143402 35229.222656 290.197052 4911510.5 290.250977 20085.164062 290.264893 31660.724609 290.284027 11749.387695 291.179504 4978.003418 324.198303 3781.398193 363.286621 4778.256836 484.318329 8226.987305 502.215546 21495.541016 502.330536 136252.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016344299 PEPMASS=502.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C20H32N5O8P/c1-2-3-4-5-6-7-8-9-10-21-20-23-17-14(18(28)24-20)22-12-25(17)19-16(27)15(26)13(33-19)11-32-34(29,30)31/h6-7,12-13,15-16,19,26-27H,2-5,8-11H2,1H3,(H2,29,30,31)(H2,21,23,24,28)/b7-6-/t13-,15-,16-,19-/m1/s1 INCHIAUX=RNFKHAATDBYORR-KVTHGGKBSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344299 SCANS=1272 55.055241 3117.355469 55.06757 2927.80542 56.28318 2841.207764 66.888153 2419.270508 69.070511 3052.205322 72.548576 7041.314941 78.061897 2691.695801 83.086197 5702.019043 90.977249 26760.935547 92.551964 22809.080078 92.556763 2702.568115 97.028816 23905.998047 104.992737 18345.292969 109.542107 3163.052734 124.649467 3492.949463 135.030548 4263.883301 147.116547 12547.169922 147.506149 3221.01123 152.044083 4805.400391 152.056519 94603.929688 152.065994 1902.25708 153.040375 8978.393555 158.964157 17000.130859 164.042023 4840.28125 164.056396 176814.359375 172.979553 32724.052734 226.951355 13280.873047 240.966812 38579.582031 245.070068 3178.767334 273.169891 4593.25293 290.130432 11161.834961 290.196991 1723064.875 290.249146 7867.439941 290.264526 12048.994141 318.700562 3660.9646 492.740387 3356.360596 502.205383 9552.310547 502.330475 51879.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016344300 PEPMASS=524.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C20H32N5O8P/c1-2-3-4-5-6-7-8-9-10-21-20-23-17-14(18(28)24-20)22-12-25(17)19-16(27)15(26)13(33-19)11-32-34(29,30)31/h6-7,12-13,15-16,19,26-27H,2-5,8-11H2,1H3,(H2,29,30,31)(H2,21,23,24,28)/b7-6-/t13-,15-,16-,19-/m1/s1 INCHIAUX=RNFKHAATDBYORR-KVTHGGKBSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344300 SCANS=1273 58.23159 2885.228516 58.242741 18128.126953 69.139107 2557.661377 70.75679 2626.197754 71.097267 2830.056396 78.043663 4674.671387 92.403542 2650.444824 92.553131 19194.160156 113.786507 2986.094238 119.002876 5920.630859 119.010551 98117.960938 120.966217 132489.390625 135.515656 3298.515381 138.975998 2976.433105 164.056076 5352.14502 179.007828 3325.699707 183.135864 3010.781982 196.020767 5730.71875 198.023453 3353.062256 209.467072 3193.709717 216.986237 4479.416016 234.974335 2535.731934 234.997314 57779.132812 262.346283 3014.51416 272.91449 3663.393311 276.025269 4579.125977 278.949646 3346.357178 290.196533 32632.033203 309.391266 3298.670898 312.104828 8664.358398 312.178894 1350002.25 312.255127 11243.458984 328.059418 6045.22168 330.067627 15434.817383 354.187256 6002.957031 444.221161 35539.53125 506.175049 4088.233398 524.187378 343692.15625 524.315308 19979.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016344301 PEPMASS=524.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C20H32N5O8P/c1-2-3-4-5-6-7-8-9-10-21-20-23-17-14(18(28)24-20)22-12-25(17)19-16(27)15(26)13(33-19)11-32-34(29,30)31/h6-7,12-13,15-16,19,26-27H,2-5,8-11H2,1H3,(H2,29,30,31)(H2,21,23,24,28)/b7-6-/t13-,15-,16-,19-/m1/s1 INCHIAUX=RNFKHAATDBYORR-KVTHGGKBSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344301 SCANS=1274 58.242661 33027.175781 58.25655 3329.666992 65.262299 2744.888672 78.043678 7387.038086 92.547783 7323.570312 92.554039 16159.360352 99.91143 3065.44043 118.894409 3441.26123 119.010483 166605.015625 120.966209 230901.984375 120.978996 5076.196289 126.625229 3189.379883 138.976395 5913.247559 152.055878 3358.329102 156.95639 2959.506348 164.056244 5697.23877 167.283646 3532.60376 170.667252 3090.378906 176.576675 3012.696533 184.030197 2996.78125 198.787643 3836.729492 216.985596 4991.625977 234.99736 92266.992188 253.011795 3878.709229 290.197357 50823.386719 312.103607 15650.291016 312.178894 2279162.75 312.236725 8710.413086 312.2547 16595.558594 354.191254 6481.310059 392.144043 5729.240234 444.221039 61231.46875 524.1875 558732.625 524.303406 53334.328125 552.11145 3604.803955 END IONS BEGIN IONS TITLE=CCMSLIB00016344302 PEPMASS=290.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C15H23N5O/c1-2-3-4-5-6-7-8-9-10-16-15-19-13-12(14(21)20-15)17-11-18-13/h6-7,11H,2-5,8-10H2,1H3,(H3,16,17,18,19,20,21)/b7-6- INCHIAUX=YQFZVCGDJOVISI-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344302 SCANS=1275 51.79697 5163.98291 55.05513 52410.4375 56.472988 4686.185059 57.07082 6416.984375 59.084751 4428.765625 67.055321 4502.458008 69.070602 55300.414062 72.548477 7607.922363 79.054863 5420.93457 83.086098 65517.996094 92.54921 11899.392578 95.086037 5281.773438 97.101601 50473.242188 107.04953 38273.101562 107.085564 5893.928711 110.035759 8285.526367 120.080948 14094.538086 124.07634 5103.058594 124.086761 6699.235352 127.952751 4904.930664 128.045502 12469.204102 135.030807 23915.230469 135.043945 172123.09375 135.116913 22618.525391 136.075546 24221.144531 149.059448 13935.088867 150.993088 4597.562988 152.056519 579461.125 153.040527 70593.335938 154.158707 36085.757812 156.174423 75260.65625 161.059509 15082.561523 162.093948 8803.482422 163.074631 6470.26709 164.056427 1198444.375 175.075043 9525.099609 176.070938 4905.05127 178.071793 9795.521484 189.076752 14339.081055 190.084915 7660.999512 244.205643 140165.828125 245.174316 9009.355469 263.167236 6897.494629 273.171143 22252.378906 273.213562 7624.479004 277.763 5680.87793 290.196411 3985036.0 290.248596 36110.324219 290.26413 17055.845703 291.178436 8900.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016344303 PEPMASS=422.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C20H31N5O5/c1-2-3-4-5-6-7-8-9-10-21-20-23-17-14(18(29)24-20)22-12-25(17)19-16(28)15(27)13(11-26)30-19/h6-7,12-13,15-16,19,26-28H,2-5,8-11H2,1H3,(H2,21,23,24,29)/b7-6-/t13-,15-,16-,19-/m1/s1 INCHIAUX=HELXZZRFEVBPDD-KVTHGGKBSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344303 SCANS=1276 50.305271 6117.682617 52.932522 6673.83252 53.500759 5996.111816 54.974579 5795.283203 55.024899 5353.145508 55.052971 9247.873047 55.055199 29503.675781 64.08445 6461.305664 69.070549 42086.007812 72.547638 37444.871094 80.79866 6099.857422 83.086014 100995.773438 85.94928 7236.646484 92.551689 57610.035156 97.101547 48276.847656 110.035881 12242.040039 122.071564 17720.263672 128.045593 11467.911133 135.030762 29075.453125 151.050125 14875.989258 152.056488 850790.8125 153.040894 62504.445312 156.172653 7343.327637 164.056381 1980571.625 165.064316 10670.567383 165.376633 7389.762207 176.370514 7908.625977 178.071869 12390.233398 179.284775 8282.171875 189.077103 13468.447266 196.205795 21777.699219 206.104294 9082.62207 252.067795 33550.695312 254.548203 7937.660645 271.768219 8055.625977 273.169983 51215.40625 290.091949 22558.847656 290.109375 36031.09375 290.129883 138485.359375 290.143219 120429.171875 290.19693 17323236.0 290.250732 74032.453125 290.264923 111560.773438 290.283905 46503.761719 290.302734 19191.320312 301.121582 11504.959961 422.186676 10160.689453 422.241119 19922.251953 422.311676 25242.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016344304 PEPMASS=422.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C20H31N5O5/c1-2-3-4-5-6-7-8-9-10-21-20-23-17-14(18(29)24-20)22-12-25(17)19-16(28)15(27)13(11-26)30-19/h6-7,12-13,15-16,19,26-28H,2-5,8-11H2,1H3,(H2,21,23,24,29)/b7-6-/t13-,15-,16-,19-/m1/s1 INCHIAUX=HELXZZRFEVBPDD-KVTHGGKBSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344304 SCANS=1277 55.055229 15358.541992 69.070572 29979.103516 72.547661 16011.504883 73.746727 2635.098633 83.081917 4897.233398 83.086166 56822.570312 92.554176 7322.634766 97.101448 22274.982422 108.219551 3245.529297 110.035652 3996.766846 111.389282 3297.63916 114.001282 5542.25 127.332001 3127.022949 133.101547 4153.749023 135.029617 20881.814453 136.038788 4995.561035 151.04985 7106.981934 152.056534 461493.03125 153.040604 32691.248047 160.11171 12908.099609 164.056427 1031058.9375 178.071518 7820.261719 189.076981 8205.563477 190.085449 7805.98291 203.091721 5438.231445 273.170288 23827.697266 285.348877 3987.43042 288.181488 8295.827148 290.11026 15840.586914 290.129425 57442.179688 290.143127 42958.363281 290.197021 7572279.0 290.250549 40487.757812 290.264404 49523.195312 290.283966 18490.798828 291.182159 5150.303223 292.619995 3961.232666 306.191803 4975.546875 378.185974 4683.179199 422.2388 11153.904297 422.306763 5758.315918 END IONS BEGIN IONS TITLE=CCMSLIB00016344305 PEPMASS=403.251 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=GNPS-ALKYLAMINES-LIBRARY NAME=Thiamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1nc(C)ncc1C[n+]1csc(CCO)c1C INCHI=InChI=1S/C22H35N4OS/c1-4-5-6-7-8-9-10-11-13-23-22-20(15-24-19(3)25-22)16-26-17-28-21(12-14-27)18(26)2/h8-9,15,17,27H,4-7,10-14,16H2,1-3H3,(H,23,24,25)/q+1/b9-8- INCHIAUX=DXCMTADSGMJQJO-HJWRWDBZSA-N PUBMED=cis-4-decanal_Amine_batch4_P4_B4.mzML:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344305 SCANS=1278 69.070343 2424.317871 80.244331 2274.881104 92.553513 8411.689453 109.157516 2429.296387 122.07119 8037.907715 124.086967 6772.819336 136.086487 4560.349609 137.059052 2766.794922 140.025894 2571.765869 150.102859 2513.768066 151.097992 3445.935791 155.019318 3134.858154 160.07901 2746.881104 162.102585 3552.195801 164.065552 2488.008789 188.118256 2914.94165 216.138184 2982.219727 221.17276 3393.070557 258.196594 5582.936035 260.155273 3835.930176 260.2117 793341.875 269.142548 26174.160156 274.336304 2813.141113 282.118866 6885.886719 292.192291 3219.810059 292.22644 7852.233887 300.231537 21042.347656 332.25769 54199.828125 403.185425 11237.584961 403.37854 18032.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344306 PEPMASS=242.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H16NO3P/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10H2,(H2,13,14,15)/b7-4+ INCHIAUX=CSHQJGNSKMLONB-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344306 SCANS=1279 52.477139 6798.676758 61.163349 8380.462891 63.024029 10723.347656 64.619347 7622.269043 91.054573 60736.292969 92.550621 41214.398438 95.060753 19325.318359 107.0606 12003.930664 112.087128 30598.578125 113.090607 12350.094727 115.05442 227787.3125 116.456062 8699.425781 116.46286 10615.238281 117.037788 17656.289062 117.052589 90507.289062 117.070107 13528368.0 117.083603 66169.523438 117.087547 79053.15625 117.097443 19045.296875 117.107452 16422.880859 117.689537 12498.788086 124.079742 6869.053223 124.087067 359030.84375 126.031303 43269.976562 138.031555 60648.167969 138.102509 30903.96875 154.735947 9096.676758 160.111832 21182.980469 180.358734 9457.817383 199.122986 35649.09375 211.123474 29987.892578 235.440384 9795.324219 242.094482 196639.0 242.112076 10667.521484 242.164795 1433067.625 242.284515 18038.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016344307 PEPMASS=264.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H16NO3P/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10H2,(H2,13,14,15)/b7-4+ INCHIAUX=CSHQJGNSKMLONB-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344307 SCANS=1280 51.897251 4390.511719 53.95388 4614.270508 56.87611 4949.924805 57.802361 4974.690918 64.869873 4642.868652 69.73333 4420.518555 73.347961 4606.317871 73.965393 5250.033691 79.344612 5390.424805 82.485558 5104.089355 84.081146 6905.040527 86.015053 5919.809082 90.977303 6284.676758 91.055054 13771.573242 92.551018 16476.214844 101.971901 20674.189453 115.05452 46905.425781 117.052628 18618.591797 117.070068 2657513.25 127.987267 6018.654297 130.002808 240061.53125 130.987 12589.862305 132.213348 5596.752441 142.003342 9974.128906 143.129425 7552.777344 145.997711 131658.046875 148.01329 378534.21875 160.012695 30804.263672 196.015976 7257.115723 196.034317 222019.078125 218.033997 17762.443359 236.045456 14047.936523 246.038803 7243.917969 246.065109 364969.53125 246.090851 11956.463867 253.524567 5740.941406 264.075623 2283424.0 264.138 16126.381836 264.148529 21055.351562 264.189758 21624.773438 279.673096 6810.907227 END IONS BEGIN IONS TITLE=CCMSLIB00016344308 PEPMASS=268.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H17NO2/c19-17(20)16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-12,16,18H,13H2,(H,19,20)/b10-7+ INCHIAUX=AQYMZBKPSAJPJI-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344308 SCANS=1281 50.93985 3404.89209 51.02388 4730.30957 62.958019 4135.973145 63.02375 9418.994141 76.885277 4115.248047 84.63015 4053.651367 86.060539 17530.339844 87.044357 6983.644043 88.039917 13513.825195 91.054764 54205.257812 92.548973 15241.293945 92.555107 10683.495117 98.060493 40315.414062 104.071167 5607.703613 105.070259 14534.603516 115.046257 9837.828125 115.054443 225979.953125 116.062767 6850.167969 116.070831 101409.703125 117.034088 6707.161133 117.037209 5664.273926 117.052689 48065.765625 117.070084 8775718.0 117.087601 60177.25 117.09243 20785.287109 117.101837 7346.180664 118.015099 3939.756592 118.032204 24092.369141 118.073547 5578.318359 121.065033 12241.466797 131.049301 31325.939453 132.06546 120344.53125 148.112503 13682.608398 150.055084 8683.15918 150.091125 7678.238281 151.063004 36053.535156 164.070297 13783.296875 176.087494 6177.002441 190.06926 5730.384277 216.560333 4863.98291 222.095428 17448.996094 230.165207 14991.710938 236.074631 16185.998047 236.129135 4500.737305 240.13765 8430.28125 241.186081 8468.950195 250.091431 4451.996582 268.100769 18148.728516 268.132935 147066.59375 268.155334 38445.242188 268.177246 11168.948242 268.207336 19729.048828 268.233795 6148.39502 END IONS BEGIN IONS TITLE=CCMSLIB00016344309 PEPMASS=343.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H18N2O5/c21-17-9-8-14(12-16(17)20(24)25)11-15(18(22)23)19-10-4-7-13-5-2-1-3-6-13/h1-9,12,15,19,21H,10-11H2,(H,22,23)/b7-4+/t15-/m0/s1 INCHIAUX=FRFMQWKPYNLBKR-SZTZYQKNSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344309 SCANS=1282 51.47324 24534.296875 59.339611 23607.111328 74.173401 26612.578125 80.81884 39766.773438 81.037888 27328.183594 91.017616 30458.595703 91.054787 410965.9375 92.549637 127039.109375 96.467903 30924.15625 97.293259 33779.328125 115.046333 65248.355469 115.05452 1569962.875 116.062447 61659.253906 117.037689 64874.496094 117.052963 283997.375 117.056534 238110.84375 117.070137 46765440.0 117.087692 300849.65625 117.107231 71843.585938 141.601364 31720.455078 305.196777 193463.9375 315.913727 37275.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016344310 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H18N2O5/c21-17-9-8-14(12-16(17)20(24)25)11-15(18(22)23)19-10-4-7-13-5-2-1-3-6-13/h1-9,12,15,19,21H,10-11H2,(H,22,23)/b7-4+/t15-/m0/s1 INCHIAUX=FRFMQWKPYNLBKR-SZTZYQKNSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344310 SCANS=1283 51.023869 5697.128418 63.02388 5391.574707 65.039589 5319.729004 69.222679 4255.011719 82.761253 4138.884766 82.851219 4838.647461 87.532188 4183.966309 91.054688 73614.125 92.54924 10492.560547 92.554787 10366.521484 105.070091 8542.926758 113.176697 4832.82959 115.054466 312538.875 116.062859 7014.27832 116.457443 6427.724609 117.03315 9669.990234 117.042664 12333.162109 117.052551 56698.789062 117.070068 8750496.0 117.08358 47039.8125 117.087402 48030.679688 117.092506 26030.59375 117.102303 10603.279297 118.073357 75720.65625 124.08725 13815.873047 146.280792 5000.536133 226.133789 34995.296875 232.575577 4695.288574 261.321655 5013.631836 343.200897 53256.332031 343.230469 6178.29541 343.293549 5836.366699 344.211487 58128.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016344311 PEPMASS=307.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C/c3ccccc3)c2c1 INCHI=InChI=1S/C20H22N2O/c1-23-18-9-10-20-19(14-18)17(15-22-20)11-13-21-12-5-8-16-6-3-2-4-7-16/h2-10,14-15,21-22H,11-13H2,1H3/b8-5+ INCHIAUX=SSYIJIUIPQVUCD-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344311 SCANS=1284 51.023701 81931.59375 52.39257 81128.640625 62.413658 76024.546875 62.85038 81807.28125 63.024029 81625.289062 71.96019 91546.765625 72.536774 121365.695312 78.493469 98791.0625 91.05468 763837.875 105.069977 629421.1875 115.054459 2558939.25 117.070084 91783264.0 117.083527 626526.0625 117.087173 596555.1875 121.065643 115713.195312 128.06221 136368.625 129.069656 411359.71875 130.065048 97828.273438 143.073517 211736.6875 143.085281 1069789.75 146.09642 404883.59375 148.075836 354847.6875 155.072418 467963.25 159.067902 718783.9375 160.062927 168862.53125 160.075607 2440811.5 161.083099 730635.8125 162.091125 3903221.75 168.080582 521783.09375 172.096573 387072.46875 173.083328 417095.21875 174.091171 21803072.0 175.098999 986155.875 176.106689 609356.0 183.068573 103685.460938 184.075317 1785774.75 185.083191 275032.15625 186.091125 8331719.5 189.102036 867201.9375 190.110397 183150.5 197.084137 168262.296875 198.091171 2372363.0 199.09903 13887627.0 203.117767 1990352.375 204.138107 119233.039062 212.106934 756524.0 227.078293 96388.304688 230.095276 220327.703125 234.102478 160425.59375 244.110657 145312.015625 248.104477 109948.570312 259.135529 361369.6875 260.107574 479772.375 261.113647 412977.6875 262.122101 204691.90625 273.119843 133716.328125 274.123871 293013.0 275.130219 1343805.125 278.153076 315906.59375 288.136902 316548.15625 290.153412 51705484.0 290.219452 389018.53125 307.178223 1152825.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344312 PEPMASS=307.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C/c3ccccc3)c2c1 INCHI=InChI=1S/C20H22N2O/c1-23-18-9-10-20-19(14-18)17(15-22-20)11-13-21-12-5-8-16-6-3-2-4-7-16/h2-10,14-15,21-22H,11-13H2,1H3/b8-5+ INCHIAUX=SSYIJIUIPQVUCD-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344312 SCANS=1285 50.108139 15093.739258 51.023731 17566.306641 51.717442 14264.432617 66.363091 16828.734375 72.537193 29133.767578 78.395447 19025.046875 89.881493 20428.289062 91.054802 294227.46875 92.548103 44379.328125 92.554298 68465.820312 105.070229 202341.625 115.046257 35293.269531 115.054489 838931.625 115.535454 17054.658203 117.03772 39489.238281 117.052773 180602.703125 117.070107 28953928.0 117.087502 177631.265625 117.092567 72025.46875 117.107407 36186.855469 121.064827 263062.125 128.062332 45957.890625 129.069885 121394.507812 130.065201 36707.019531 131.072739 20949.412109 133.064606 20626.566406 134.096146 34561.1875 143.073105 67590.804688 143.085358 363056.8125 144.080704 28233.685547 145.064621 27918.044922 146.096405 148604.5 147.067825 36660.519531 148.075485 141762.546875 154.065033 60125.695312 155.072968 178241.453125 156.081726 28376.103516 159.068115 194317.203125 159.079498 38964.855469 160.064804 18748.689453 160.075546 780152.0 160.088989 36832.871094 161.083099 179333.0 162.077377 37869.921875 162.091171 1246183.625 168.080917 116673.148438 170.096451 32291.890625 171.067642 38860.261719 171.091843 26764.683594 172.076447 46174.222656 173.083664 164393.0625 174.091217 7583464.0 175.09906 228443.78125 176.106476 155351.546875 178.115829 20394.273438 183.067795 33268.035156 184.061554 15815.230469 184.075531 679140.125 184.091812 28171.580078 185.083389 88101.179688 186.077972 26749.636719 186.091156 2516036.25 188.093292 28448.195312 189.101868 298800.84375 190.109879 46052.960938 197.083939 63269.332031 198.091171 713109.25 199.099045 4362130.0 203.117767 611540.6875 212.106766 249730.6875 230.097076 77013.53125 244.112686 35859.589844 246.091064 37255.082031 246.128006 45272.996094 247.135803 31068.302734 247.505081 21187.800781 248.106125 30076.271484 258.128448 39421.519531 259.134674 88478.867188 260.105469 100810.851562 261.114075 156174.734375 262.122009 96057.867188 264.276642 23065.986328 273.118713 21497.46875 274.12323 104936.453125 275.129913 447773.75 278.15387 81800.398438 288.137878 124680.546875 290.085419 92284.539062 290.153473 14647961.0 290.221222 80782.609375 307.151886 17974.365234 307.180054 790908.1875 307.215363 41866.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016344313 PEPMASS=247.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NCCCCN INCHI=InChI=1S/C14H22N4/c15-10-4-5-11-17-14(16)18-12-6-9-13-7-2-1-3-8-13/h1-3,6-9H,4-5,10-12,15H2,(H3,16,17,18)/b9-6+ INCHIAUX=NERAZVIAGXWTIJ-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344313 SCANS=1286 50.6422 11127.287109 51.023911 11853.332031 58.760731 11119.195312 59.830582 10765.319336 60.056461 246341.328125 61.796989 19564.322266 63.02396 11615.333984 67.653137 10020.198242 70.065819 262076.859375 72.08149 544784.125 78.330498 10883.697266 83.633347 10646.508789 89.107651 27132.748047 91.054451 72001.585938 92.548958 32337.181641 95.060722 25351.310547 95.561073 13311.181641 97.076447 328603.3125 99.514099 12084.703125 105.070213 30694.179688 112.087334 27081.611328 114.102814 5896253.0 114.119164 32568.470703 115.054314 188704.9375 117.05262 70223.429688 117.056473 76353.492188 117.070068 14483521.0 117.08757 106827.953125 117.10215 21908.294922 118.073341 13947.086914 124.08699 580893.5 125.090897 23333.328125 148.086609 19823.544922 165.112381 24214.693359 176.118118 229047.203125 188.143173 3113142.25 215.136856 55565.359375 229.152695 24717.9375 230.084045 45222.878906 230.164474 260204.828125 243.491272 13620.364258 247.168365 245094.46875 247.19133 7872326.5 247.211014 136271.046875 247.244736 64669.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344314 PEPMASS=247.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NCCCCN INCHI=InChI=1S/C14H22N4/c15-10-4-5-11-17-14(16)18-12-6-9-13-7-2-1-3-8-13/h1-3,6-9H,4-5,10-12,15H2,(H3,16,17,18)/b9-6+ INCHIAUX=NERAZVIAGXWTIJ-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344314 SCANS=1287 60.05645 507101.875 62.52401 33264.734375 70.065826 406649.21875 70.923637 30361.667969 72.081482 799637.5625 75.517403 35839.546875 88.471626 35734.976562 89.108009 64618.40625 91.055054 111450.953125 92.549469 124166.242188 92.555573 68490.070312 97.076279 478124.3125 114.102783 9008524.0 115.054291 254636.21875 117.047821 61810.808594 117.0532 103423.5 117.056503 134693.546875 117.07003 22004996.0 121.738586 42568.742188 124.087143 256574.515625 150.181534 36932.957031 176.117813 407179.0 176.131256 53258.910156 188.143173 5178690.0 200.78476 38910.628906 215.136841 67281.539062 230.164688 476228.0 247.13855 88156.414062 247.19133 14120023.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344315 PEPMASS=247.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C14H22N4/c15-14(16)18-12-5-4-10-17-11-6-9-13-7-2-1-3-8-13/h1-3,6-9,17H,4-5,10-12H2,(H4,15,16,18)/b9-6+ INCHIAUX=RJOQLMQUDCAUQG-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344315 SCANS=1288 50.6422 11127.287109 51.023911 11853.332031 58.760731 11119.195312 59.830582 10765.319336 60.056461 246341.328125 61.796989 19564.322266 63.02396 11615.333984 67.653137 10020.198242 70.065819 262076.859375 72.08149 544784.125 78.330498 10883.697266 83.633347 10646.508789 89.107651 27132.748047 91.054451 72001.585938 92.548958 32337.181641 95.060722 25351.310547 95.561073 13311.181641 97.076447 328603.3125 99.514099 12084.703125 105.070213 30694.179688 112.087334 27081.611328 114.102814 5896253.0 114.119164 32568.470703 115.054314 188704.9375 117.05262 70223.429688 117.056473 76353.492188 117.070068 14483521.0 117.08757 106827.953125 117.10215 21908.294922 118.073341 13947.086914 124.08699 580893.5 125.090897 23333.328125 148.086609 19823.544922 165.112381 24214.693359 176.118118 229047.203125 188.143173 3113142.25 215.136856 55565.359375 229.152695 24717.9375 230.084045 45222.878906 230.164474 260204.828125 243.491272 13620.364258 247.168365 245094.46875 247.19133 7872326.5 247.211014 136271.046875 247.244736 64669.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344316 PEPMASS=247.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C14H22N4/c15-14(16)18-12-5-4-10-17-11-6-9-13-7-2-1-3-8-13/h1-3,6-9,17H,4-5,10-12H2,(H4,15,16,18)/b9-6+ INCHIAUX=RJOQLMQUDCAUQG-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344316 SCANS=1289 60.05645 507101.875 62.52401 33264.734375 70.065826 406649.21875 70.923637 30361.667969 72.081482 799637.5625 75.517403 35839.546875 88.471626 35734.976562 89.108009 64618.40625 91.055054 111450.953125 92.549469 124166.242188 92.555573 68490.070312 97.076279 478124.3125 114.102783 9008524.0 115.054291 254636.21875 117.047821 61810.808594 117.0532 103423.5 117.056503 134693.546875 117.07003 22004996.0 121.738586 42568.742188 124.087143 256574.515625 150.181534 36932.957031 176.117813 407179.0 176.131256 53258.910156 188.143173 5178690.0 200.78476 38910.628906 215.136841 67281.539062 230.164688 476228.0 247.13855 88156.414062 247.19133 14120023.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344317 PEPMASS=293.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N4O3/c15-14(16)18-21-10-8-12(13(19)20)17-9-4-7-11-5-2-1-3-6-11/h1-7,12,17H,8-10H2,(H,19,20)(H4,15,16,18)/b7-4+/t12-/m0/s1 INCHIAUX=BIUKYOZXPKOYDQ-NTYUQYKDSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344317 SCANS=1290 52.292301 27499.236328 59.065708 27102.728516 60.0564 29297.722656 72.045097 80053.867188 75.752029 31560.580078 76.051048 84533.875 76.637787 32320.234375 78.078056 35744.753906 84.081268 68118.484375 90.114449 30118.572266 91.05452 210078.28125 92.550423 145088.75 99.071983 36101.667969 105.070343 114592.09375 115.054428 766295.9375 117.042992 60361.371094 117.052803 252905.5 117.070099 42127732.0 117.087593 260181.828125 117.10228 64508.652344 118.05011 328673.65625 120.065552 127873.40625 126.102852 55495.84375 127.086853 41368.207031 128.118195 74265.554688 132.081116 51050.304688 135.076843 49329.609375 135.298737 41537.171875 140.112198 35722.972656 144.113113 469037.71875 157.075027 38428.292969 160.061386 22027.029297 160.071518 1359115.75 160.084824 48016.269531 172.111969 357888.25 174.101669 57268.425781 177.098358 68692.390625 188.143509 65524.34375 190.159134 109309.5 192.113586 115093.679688 203.150146 33855.054688 233.16481 38376.214844 234.149048 108014.03125 239.987244 42108.972656 275.150055 44755.308594 276.136108 87571.976562 276.169098 52804.847656 291.353607 34990.699219 293.012512 61635.472656 293.132965 106221.359375 293.160919 5329768.0 293.196594 1131977.125 293.228455 46846.726562 295.206207 34382.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016344318 PEPMASS=315.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N4O3/c15-14(16)18-21-10-8-12(13(19)20)17-9-4-7-11-5-2-1-3-6-11/h1-7,12,17H,8-10H2,(H,19,20)(H4,15,16,18)/b7-4+/t12-/m0/s1 INCHIAUX=BIUKYOZXPKOYDQ-NTYUQYKDSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344318 SCANS=1291 50.36216 4951.483887 60.139721 4865.82959 65.011703 15630.527344 71.982407 9567.029297 81.030342 61543.390625 82.038116 13438.589844 83.505913 5498.963867 85.018913 15067.796875 86.015381 45232.3125 92.552658 12755.419922 96.005692 9696.666992 96.04248 31126.707031 97.025093 56856.875 98.027924 5362.993652 98.032944 60952.171875 102.097267 5680.711914 108.05336 7902.344238 110.021431 34223.554688 115.054337 6997.59668 117.070068 314158.21875 117.574173 6021.719238 118.073143 23606.759766 122.021347 28333.171875 123.005272 16522.714844 124.036858 9318.352539 125.946869 5423.260742 134.032349 55259.265625 135.016403 8598.946289 139.047195 9839.625 140.031647 349025.0 140.042847 7774.625488 142.655045 6581.515137 148.034637 17840.734375 152.042892 103189.601562 153.074631 47967.941406 154.082199 21464.996094 164.042786 12126.570312 166.094788 7654.681152 167.090042 5665.833496 168.077866 13360.136719 181.069397 11310.365234 182.053452 767296.625 197.092346 10507.239258 198.071518 35847.273438 199.080719 50281.089844 212.068497 6559.750977 212.103775 6696.555176 214.09436 55224.5625 227.091675 24370.320312 240.098648 88565.546875 252.144608 13319.699219 255.109833 84616.882812 256.094269 10642.373047 269.135498 7588.663086 297.131256 78353.382812 298.115448 35195.960938 315.142181 1736557.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344319 PEPMASS=293.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H20N4O3/c15-12(13(19)20)8-10-21-18-14(16)17-9-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10,15H2,(H,19,20)(H3,16,17,18)/b7-4+/t12-/m0/s1 INCHIAUX=PAFJJLARRIJGJN-NTYUQYKDSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344319 SCANS=1292 52.292301 27499.236328 59.065708 27102.728516 60.0564 29297.722656 72.045097 80053.867188 75.752029 31560.580078 76.051048 84533.875 76.637787 32320.234375 78.078056 35744.753906 84.081268 68118.484375 90.114449 30118.572266 91.05452 210078.28125 92.550423 145088.75 99.071983 36101.667969 105.070343 114592.09375 115.054428 766295.9375 117.042992 60361.371094 117.052803 252905.5 117.070099 42127732.0 117.087593 260181.828125 117.10228 64508.652344 118.05011 328673.65625 120.065552 127873.40625 126.102852 55495.84375 127.086853 41368.207031 128.118195 74265.554688 132.081116 51050.304688 135.076843 49329.609375 135.298737 41537.171875 140.112198 35722.972656 144.113113 469037.71875 157.075027 38428.292969 160.061386 22027.029297 160.071518 1359115.75 160.084824 48016.269531 172.111969 357888.25 174.101669 57268.425781 177.098358 68692.390625 188.143509 65524.34375 190.159134 109309.5 192.113586 115093.679688 203.150146 33855.054688 233.16481 38376.214844 234.149048 108014.03125 239.987244 42108.972656 275.150055 44755.308594 276.136108 87571.976562 276.169098 52804.847656 291.353607 34990.699219 293.012512 61635.472656 293.132965 106221.359375 293.160919 5329768.0 293.196594 1131977.125 293.228455 46846.726562 295.206207 34382.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016344320 PEPMASS=315.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H20N4O3/c15-12(13(19)20)8-10-21-18-14(16)17-9-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10,15H2,(H,19,20)(H3,16,17,18)/b7-4+/t12-/m0/s1 INCHIAUX=PAFJJLARRIJGJN-NTYUQYKDSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344320 SCANS=1293 50.36216 4951.483887 60.139721 4865.82959 65.011703 15630.527344 71.982407 9567.029297 81.030342 61543.390625 82.038116 13438.589844 83.505913 5498.963867 85.018913 15067.796875 86.015381 45232.3125 92.552658 12755.419922 96.005692 9696.666992 96.04248 31126.707031 97.025093 56856.875 98.027924 5362.993652 98.032944 60952.171875 102.097267 5680.711914 108.05336 7902.344238 110.021431 34223.554688 115.054337 6997.59668 117.070068 314158.21875 117.574173 6021.719238 118.073143 23606.759766 122.021347 28333.171875 123.005272 16522.714844 124.036858 9318.352539 125.946869 5423.260742 134.032349 55259.265625 135.016403 8598.946289 139.047195 9839.625 140.031647 349025.0 140.042847 7774.625488 142.655045 6581.515137 148.034637 17840.734375 152.042892 103189.601562 153.074631 47967.941406 154.082199 21464.996094 164.042786 12126.570312 166.094788 7654.681152 167.090042 5665.833496 168.077866 13360.136719 181.069397 11310.365234 182.053452 767296.625 197.092346 10507.239258 198.071518 35847.273438 199.080719 50281.089844 212.068497 6559.750977 212.103775 6696.555176 214.09436 55224.5625 227.091675 24370.320312 240.098648 88565.546875 252.144608 13319.699219 255.109833 84616.882812 256.094269 10642.373047 269.135498 7588.663086 297.131256 78353.382812 298.115448 35195.960938 315.142181 1736557.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344321 PEPMASS=270.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC/C=C/c2ccccc2)cc1O INCHI=InChI=1S/C17H19NO2/c19-16-9-8-15(13-17(16)20)10-12-18-11-4-7-14-5-2-1-3-6-14/h1-9,13,18-20H,10-12H2/b7-4+ INCHIAUX=FSHHYUDVOIHYCJ-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344321 SCANS=1294 51.023861 9612.077148 53.039391 9132.108398 56.03529 9221.433594 67.53614 10678.040039 68.235237 11453.411133 77.039413 37150.210938 79.054863 167294.3125 80.636002 9884.984375 91.054657 459249.71875 91.06028 22449.466797 92.548828 26451.384766 92.554916 17783.375 95.049553 51461.921875 103.054733 17248.017578 105.055634 16718.503906 105.070183 3225025.25 106.065727 24281.523438 107.043533 15263.813477 107.0494 712596.5 115.054352 50153.996094 117.070038 2163866.75 118.073181 87649.453125 119.076813 35582.503906 119.085701 107683.164062 120.080948 313516.6875 121.065109 30942.578125 133.340591 11739.993164 134.057144 16582.265625 134.069275 39999.226562 134.075363 114408.109375 134.079529 118440.289062 134.096359 15717322.0 134.113297 68034.9375 134.117706 103465.195312 134.123611 31037.519531 134.129684 20835.238281 134.141327 20747.728516 135.04393 3039324.25 136.10379 24907.367188 136.111893 1642655.25 146.096573 12167.680664 150.091644 14070.126953 151.062576 16813.212891 152.117264 51963.894531 153.05484 22635.296875 181.100769 57632.265625 207.116714 93292.476562 224.142975 3070449.0 225.089828 16824.615234 231.167419 13639.050781 233.829285 11225.810547 238.158951 149440.484375 270.148499 4964335.0 270.184601 2339822.5 270.313599 13646.157227 END IONS BEGIN IONS TITLE=CCMSLIB00016344322 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,14H,5,9-11H2,(H,15,16)/b8-4+ INCHIAUX=QWZLXYONXWXDJY-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344322 SCANS=1295 51.02393 200172.3125 62.536739 92347.125 65.676964 94715.195312 84.312027 131541.3125 91.054741 822433.9375 92.550232 214448.46875 111.012337 99825.929688 115.054482 3826251.75 116.071503 126585.546875 116.455177 112315.59375 117.032127 225629.546875 117.038651 222427.515625 117.04258 218219.15625 117.052696 1587252.75 117.070091 239777936.0 117.083588 1193978.25 117.087608 1335052.875 117.097252 339604.375 117.103104 277065.59375 172.429993 143422.984375 183.080551 110278.117188 220.132828 2799377.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344323 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,14H,5,9-11H2,(H,15,16)/b8-4+ INCHIAUX=QWZLXYONXWXDJY-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344323 SCANS=1296 51.02393 144399.9375 52.875938 66841.96875 54.454861 85805.875 63.02388 145630.40625 65.03936 104433.265625 66.136002 75280.65625 70.648468 76639.523438 91.05471 1076298.0 92.548317 163846.609375 92.553749 212621.265625 102.055397 122014.265625 115.054459 4011251.25 115.060707 102822.195312 116.459953 102553.9375 117.029343 119413.914062 117.037689 333240.46875 117.047798 647459.625 117.052643 1494622.75 117.070091 244208464.0 117.083557 1136413.75 117.087532 1448908.625 117.092621 520758.375 117.097313 334583.09375 117.107117 224591.171875 117.685783 107858.390625 220.133011 3062717.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344324 PEPMASS=228.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(=C/c1ccccc1)\CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H17N3/c1-2-5-13(6-3-1)7-4-9-15-10-8-14-11-16-12-17-14/h1-7,11-12,15H,8-10H2,(H,16,17)/b7-4+ INCHIAUX=CBAPNVJPHMIILS-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344324 SCANS=1297 52.097729 144605.984375 58.848381 142401.203125 65.039352 170821.75 71.318863 176165.609375 83.060944 380065.78125 86.3116 185101.28125 91.054573 909697.25 92.549393 444162.625 93.045341 185452.9375 95.060928 744149.0625 95.940468 179257.296875 107.060211 278577.09375 110.071587 5256259.0 111.487747 176139.921875 112.087387 321184.5625 112.647743 193331.9375 115.054443 3306076.5 117.037872 342977.15625 117.052887 1190138.25 117.056473 1103344.375 117.070099 235233904.0 117.087669 1599556.5 117.097198 399517.125 117.687523 184533.078125 124.087288 1377727.875 151.034531 186641.4375 199.429565 168587.0625 211.122665 4048858.5 225.592194 207404.015625 228.149292 50568712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344325 PEPMASS=228.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(=C/c1ccccc1)\CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H17N3/c1-2-5-13(6-3-1)7-4-9-15-10-8-14-11-16-12-17-14/h1-7,11-12,15H,8-10H2,(H,16,17)/b7-4+ INCHIAUX=CBAPNVJPHMIILS-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344325 SCANS=1298 51.023911 445763.59375 54.297741 312423.125 57.69873 347704.84375 91.054466 2721662.5 93.299026 390846.84375 95.060501 1777119.25 107.060913 885101.9375 110.063812 468244.4375 110.071602 12650214.0 112.087067 990384.875 115.05452 8834996.0 116.061928 440893.25 117.05265 2947939.25 117.070122 533422880.0 117.087563 3533433.5 124.087067 3566865.25 133.076645 357130.65625 199.121887 505109.03125 211.122986 8909190.0 227.657242 377481.15625 228.149338 106381136.0 243.64006 399075.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016344326 PEPMASS=305.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H24N4O2/c17-14(15(21)22)10-4-5-11-19-16(18)20-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14H,4-5,10-12,17H2,(H,21,22)(H3,18,19,20)/b9-6+/t14-/m0/s1 INCHIAUX=YJMONUWEHXUECH-MRZGDXHCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344326 SCANS=1299 52.514881 97193.929688 53.05801 77804.023438 54.12804 80701.578125 60.056339 360116.25 73.064331 266537.65625 73.893883 93235.9375 74.249283 89662.40625 76.297813 186816.296875 84.076317 138281.9375 84.081306 1677054.75 86.096657 237207.453125 91.054642 292640.6875 92.551781 453287.9375 101.095177 1339311.25 112.075706 260835.03125 115.054283 1293155.125 117.070038 77377392.0 117.087502 555595.8125 126.102524 1233761.125 128.118073 512696.28125 129.102402 156087.203125 130.086243 1846603.375 133.084702 129575.257812 144.113037 11227860.0 147.112732 1333440.5 154.09729 254453.875 155.080887 114483.289062 170.115936 220969.890625 172.107712 1528849.75 176.118027 273992.34375 188.126541 9870730.0 188.144028 206165.484375 189.134583 397419.5625 242.164948 122358.835938 244.182571 173582.46875 246.148026 233633.859375 260.175385 4217104.0 260.202911 207162.0625 261.206329 778205.75 287.186462 262728.40625 288.17038 728185.5625 291.219788 94690.453125 305.123962 489569.625 305.138428 357529.5625 305.196625 69082800.0 305.254456 433956.90625 305.269012 546934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344327 PEPMASS=327.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H24N4O2/c17-14(15(21)22)10-4-5-11-19-16(18)20-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14H,4-5,10-12,17H2,(H,21,22)(H3,18,19,20)/b9-6+/t14-/m0/s1 INCHIAUX=YJMONUWEHXUECH-MRZGDXHCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344327 SCANS=1300 65.011673 5116.645508 69.44268 4527.845215 81.030449 17933.3125 81.793587 8654.766602 86.015457 7343.565918 90.977127 6194.825195 94.038002 14370.189453 95.060753 5423.721191 101.094879 4603.69043 106.063103 52078.816406 108.053284 23605.896484 115.054459 12190.554688 117.07003 715096.3125 121.393356 5141.30957 123.076912 6348.449219 126.102798 9642.518555 126.597931 5074.977051 128.358063 4731.395996 137.092087 10892.81543 137.105652 4685.294922 148.084381 18592.566406 149.06839 69922.132812 149.07933 8025.461426 150.052429 408567.40625 150.070358 7452.20752 150.100067 56161.890625 151.084045 24229.072266 152.067917 33058.957031 165.110962 45629.800781 166.09491 492036.3125 169.094498 31477.763672 174.063309 4657.960449 175.071243 5820.213867 176.067352 10149.108398 176.079208 568685.0625 177.063095 51489.800781 179.126526 16437.134766 181.072906 6612.253418 192.07402 28848.726562 192.097809 36986.046875 193.106216 32294.808594 194.089935 72516.476562 209.100601 93481.421875 210.108292 60540.378906 211.116135 90783.429688 223.115097 8891.540039 233.114594 7992.078613 239.15184 8943.956055 247.19191 17809.898438 265.130615 39457.40625 266.162628 5213.895508 267.146301 32994.699219 267.171417 4818.44873 268.130249 148788.296875 281.173431 48375.761719 282.15799 34979.070312 283.188965 10688.043945 285.156738 71083.992188 291.158417 9955.832031 292.14209 31107.234375 309.167938 123090.21875 310.152008 175164.734375 327.076508 6917.734375 327.098114 22231.669922 327.178589 3594331.0 327.305725 7059.56543 END IONS BEGIN IONS TITLE=CCMSLIB00016344328 PEPMASS=305.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N4O2/c17-16(18)20-11-5-4-10-14(15(21)22)19-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14,19H,4-5,10-12H2,(H,21,22)(H4,17,18,20)/b9-6+/t14-/m0/s1 INCHIAUX=NZXFYAPUIMXPPQ-MRZGDXHCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344328 SCANS=1301 52.514881 97193.929688 53.05801 77804.023438 54.12804 80701.578125 60.056339 360116.25 73.064331 266537.65625 73.893883 93235.9375 74.249283 89662.40625 76.297813 186816.296875 84.076317 138281.9375 84.081306 1677054.75 86.096657 237207.453125 91.054642 292640.6875 92.551781 453287.9375 101.095177 1339311.25 112.075706 260835.03125 115.054283 1293155.125 117.070038 77377392.0 117.087502 555595.8125 126.102524 1233761.125 128.118073 512696.28125 129.102402 156087.203125 130.086243 1846603.375 133.084702 129575.257812 144.113037 11227860.0 147.112732 1333440.5 154.09729 254453.875 155.080887 114483.289062 170.115936 220969.890625 172.107712 1528849.75 176.118027 273992.34375 188.126541 9870730.0 188.144028 206165.484375 189.134583 397419.5625 242.164948 122358.835938 244.182571 173582.46875 246.148026 233633.859375 260.175385 4217104.0 260.202911 207162.0625 261.206329 778205.75 287.186462 262728.40625 288.17038 728185.5625 291.219788 94690.453125 305.123962 489569.625 305.138428 357529.5625 305.196625 69082800.0 305.254456 433956.90625 305.269012 546934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344329 PEPMASS=327.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N4O2/c17-16(18)20-11-5-4-10-14(15(21)22)19-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14,19H,4-5,10-12H2,(H,21,22)(H4,17,18,20)/b9-6+/t14-/m0/s1 INCHIAUX=NZXFYAPUIMXPPQ-MRZGDXHCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344329 SCANS=1302 65.011673 5116.645508 69.44268 4527.845215 81.030449 17933.3125 81.793587 8654.766602 86.015457 7343.565918 90.977127 6194.825195 94.038002 14370.189453 95.060753 5423.721191 101.094879 4603.69043 106.063103 52078.816406 108.053284 23605.896484 115.054459 12190.554688 117.07003 715096.3125 121.393356 5141.30957 123.076912 6348.449219 126.102798 9642.518555 126.597931 5074.977051 128.358063 4731.395996 137.092087 10892.81543 137.105652 4685.294922 148.084381 18592.566406 149.06839 69922.132812 149.07933 8025.461426 150.052429 408567.40625 150.070358 7452.20752 150.100067 56161.890625 151.084045 24229.072266 152.067917 33058.957031 165.110962 45629.800781 166.09491 492036.3125 169.094498 31477.763672 174.063309 4657.960449 175.071243 5820.213867 176.067352 10149.108398 176.079208 568685.0625 177.063095 51489.800781 179.126526 16437.134766 181.072906 6612.253418 192.07402 28848.726562 192.097809 36986.046875 193.106216 32294.808594 194.089935 72516.476562 209.100601 93481.421875 210.108292 60540.378906 211.116135 90783.429688 223.115097 8891.540039 233.114594 7992.078613 239.15184 8943.956055 247.19191 17809.898438 265.130615 39457.40625 266.162628 5213.895508 267.146301 32994.699219 267.171417 4818.44873 268.130249 148788.296875 281.173431 48375.761719 282.15799 34979.070312 283.188965 10688.043945 285.156738 71083.992188 291.158417 9955.832031 292.14209 31107.234375 309.167938 123090.21875 310.152008 175164.734375 327.076508 6917.734375 327.098114 22231.669922 327.178589 3594331.0 327.305725 7059.56543 END IONS BEGIN IONS TITLE=CCMSLIB00016344330 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C/C=C/c1ccccc1 INCHI=InChI=1S/C14H17NO3/c16-12-9-13(14(17)18)15(10-12)8-4-7-11-5-2-1-3-6-11/h1-7,12-13,16H,8-10H2,(H,17,18)/b7-4+ INCHIAUX=DDTNKFHVAYOFPY-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344330 SCANS=1303 51.023941 91440.585938 63.71912 94519.554688 65.039482 113327.898438 68.703888 84142.5625 91.054863 684223.125 92.553207 267988.9375 115.054527 2635246.75 116.063004 125332.039062 117.032799 146112.09375 117.052879 1011825.875 117.056557 823332.9375 117.070122 158205136.0 117.087677 1017485.5625 117.102463 227094.984375 117.687813 113575.078125 118.07328 90353.40625 130.049759 1191938.5 144.065308 159339.71875 161.223694 109607.554688 192.052582 92126.453125 221.001038 95990.460938 224.112427 85338.632812 248.127808 6582225.5 248.154373 179387.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016344331 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H19NO4/c20-16-9-8-14(12-17(16)21)11-15(18(22)23)19-10-4-7-13-5-2-1-3-6-13/h1-9,12,15,19-21H,10-11H2,(H,22,23)/b7-4+ INCHIAUX=XMOZNISBBLQHLT-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344331 SCANS=1304 57.532379 96104.070312 72.565659 89413.210938 84.2351 96668.640625 88.648849 97978.773438 91.054588 804027.5 92.549553 525551.9375 115.054443 3134967.5 115.062317 77607.53125 116.062477 117104.476562 117.052467 814361.875 117.070061 121851048.0 117.083618 632259.6875 117.087372 712773.625 118.073547 330859.90625 119.085968 120911.609375 119.248062 103704.453125 152.070374 194274.90625 161.832672 100256.875 164.070389 528129.5 190.874496 101866.078125 193.048553 100621.234375 210.076111 330129.71875 219.066284 114882.492188 251.106964 139484.8125 255.101913 131117.265625 268.153229 141068.53125 297.112122 256473.984375 314.135254 232061.453125 326.314728 123745.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016344332 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-9,12,14,16H,10-11H2,1-2H3,(H,17,18)/b9-6+ INCHIAUX=NALTXKUJVSJCET-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344332 SCANS=1305 73.635933 28584.572266 77.039337 50363.921875 91.054733 255963.46875 92.551903 47919.292969 93.676193 33029.105469 105.069939 203875.859375 115.054466 909544.0625 116.452583 31962.230469 117.047577 125723.0 117.052567 277889.21875 117.070068 48168284.0 117.087479 295440.5625 124.087196 48469.890625 175.09494 41180.914062 175.82341 36359.050781 193.906158 33174.328125 248.106873 65821.328125 248.128433 139570.625 248.165359 88094.242188 248.237228 162281.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344333 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-9,12,14,16H,10-11H2,1-2H3,(H,17,18)/b9-6+ INCHIAUX=NALTXKUJVSJCET-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344333 SCANS=1306 50.4711 15299.823242 50.809841 16524.994141 51.02396 17075.007812 66.83213 18406.9375 72.205307 19240.214844 76.208733 18614.917969 80.290268 18580.490234 84.157387 17654.322266 91.054657 157622.796875 101.228279 25252.064453 105.070213 34414.214844 115.05442 623330.4375 117.032928 45803.933594 117.052567 173517.671875 117.070053 27811946.0 117.087509 172399.890625 117.102333 42887.953125 124.087387 22879.501953 125.091011 24072.177734 129.120911 21098.59375 215.197952 22155.482422 248.128128 54036.691406 248.164825 64139.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016344334 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-9,12,14,16H,10-11H2,1-2H3,(H,17,18)/b9-6+ INCHIAUX=NALTXKUJVSJCET-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344334 SCANS=1307 53.329891 8582.780273 58.113281 11353.150391 63.023819 13362.797852 63.167221 10594.912109 90.62606 10357.847656 91.05471 126629.242188 92.551369 50205.71875 105.070198 243597.765625 115.046249 21750.359375 115.054428 470509.46875 116.06279 14323.790039 117.037842 38038.03125 117.047661 69014.257812 117.052597 121198.226562 117.070107 21599358.0 117.083588 105647.257812 117.087517 145259.9375 117.092613 38363.097656 117.097397 38569.296875 117.107246 24433.488281 124.086937 41006.867188 125.090759 27415.650391 198.511551 14329.572266 248.106979 9338.52832 248.127762 299490.40625 248.165787 28635.177734 248.237686 13213.65918 END IONS BEGIN IONS TITLE=CCMSLIB00016344335 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H17NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-8H,9-11H2,1H3,(H,14,15,16)/b8-5+ INCHIAUX=VIRDVCJHAIHXES-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344335 SCANS=1308 51.02396 58321.585938 53.559738 32189.136719 56.02169 39541.289062 57.223412 46798.441406 58.065891 96092.53125 63.023979 100359.796875 69.554207 33577.28125 73.484863 38363.132812 77.039169 65425.519531 79.055054 92119.296875 80.241951 45031.675781 91.054703 677599.75 92.552422 272358.03125 105.070236 2314879.5 107.04966 309433.4375 112.994087 44020.332031 115.054466 2235941.0 116.062233 100546.0625 116.456909 70828.726562 117.029129 42830.609375 117.031189 37760.773438 117.03791 109332.757812 117.052689 703799.5625 117.056427 544137.375 117.070107 117033840.0 117.083527 646198.5 117.08754 733159.75 117.092453 334586.5625 117.102577 53277.203125 117.10688 127838.265625 117.687927 70871.46875 122.027428 73402.570312 122.09626 393151.125 135.043991 1433300.25 138.102386 78680.859375 140.037476 8802309.0 193.101059 228036.359375 210.127701 1512838.75 239.105331 65546.101562 256.099976 478435.75 256.132416 2104416.75 256.179688 218912.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016344336 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H17NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-8H,9-11H2,1H3,(H,14,15,16)/b8-5+ INCHIAUX=VIRDVCJHAIHXES-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:4703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344336 SCANS=1309 57.5401 1748.690674 58.32196 1518.460449 66.272133 1676.734131 70.706467 1833.779663 88.293617 1831.46875 91.054733 80695.789062 91.060371 4371.880371 91.468971 1787.255005 92.550209 3276.872314 115.054893 3591.724365 117.070053 439236.03125 118.073372 2777.803955 120.080833 3161.909424 120.150688 2419.937744 121.064919 51238.5625 121.073761 2564.198486 133.086441 2562.885254 134.096039 9307.358398 136.112198 13005.837891 140.037415 49725.730469 140.19101 2052.33252 164.070389 8832.522461 181.101242 13886.421875 193.101974 3542.930664 197.229004 2120.745605 210.126923 19833.296875 224.143021 13624.477539 238.15863 2313.706055 256.10144 7933.372559 256.133362 90560.625 256.169586 236056.46875 256.22345 15874.016602 256.2612 10446.050781 256.299103 48665.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016344337 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H17NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-8H,9-11H2,1H3,(H,14,15,16)/b8-5+ INCHIAUX=VIRDVCJHAIHXES-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:4774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344337 SCANS=1310 51.465778 1984.247314 67.898613 1892.036133 70.472412 1885.952026 79.72551 1581.344482 91.054703 40368.628906 92.552551 5362.181152 105.788933 1789.3302 115.054367 3200.985352 117.070053 161172.578125 117.076736 2621.633301 121.064934 37803.160156 134.095749 2316.144287 136.111877 5828.603516 140.037582 12239.84375 140.048187 1670.681152 164.070663 2337.332275 165.40062 2069.085205 181.101349 4123.305176 182.707199 1964.887207 210.127502 5838.820312 239.147858 2625.251953 256.132904 23726.603516 256.169403 41570.246094 256.197174 4177.916992 256.226654 8259.714844 256.263641 5179.171387 256.299164 42264.621094 277.800873 2277.436768 END IONS BEGIN IONS TITLE=CCMSLIB00016344338 PEPMASS=278.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H17NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-8H,9-11H2,1H3,(H,14,15,16)/b8-5+ INCHIAUX=VIRDVCJHAIHXES-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:4777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344338 SCANS=1311 61.882401 1910.575317 90.977402 2883.82666 92.552017 2432.302002 115.074921 2336.719238 117.070038 135539.234375 118.073387 39603.089844 127.336571 1975.686401 144.080292 2556.168945 145.084595 2166.602539 160.003586 20417.728516 162.019135 5947.644043 169.087631 3051.130127 170.09198 2288.28125 173.217407 2234.577148 193.198364 2035.708862 238.904877 2443.878906 261.14621 45697.425781 278.081818 43442.554688 278.112122 1864.999146 278.212067 3829.104004 278.247589 5968.041016 297.875183 2072.436523 END IONS BEGIN IONS TITLE=CCMSLIB00016344339 PEPMASS=278.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO4/c1-11(20-12(2)17)14(15(18)19)16-10-6-9-13-7-4-3-5-8-13/h3-9,11,14,16H,10H2,1-2H3,(H,18,19)/b9-6+/t11-,14+/m1/s1 INCHIAUX=ARTDADAXQQRDQR-LAYPKJJOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344339 SCANS=1312 50.016209 18233.638672 50.055691 16619.955078 52.719299 19156.886719 71.055527 20512.335938 85.761414 20400.449219 91.054642 239192.015625 92.553062 127981.679688 115.046257 41804.96875 115.054497 1021038.75 116.062424 40273.164062 117.034401 38159.046875 117.05265 225634.140625 117.070099 36623692.0 117.083633 176202.859375 117.087601 220669.21875 117.092461 98345.554688 122.09613 24563.958984 169.218475 22057.773438 261.11496 97659.960938 278.138672 37269.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016344340 PEPMASS=278.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO4/c1-11(20-12(2)17)14(15(18)19)16-10-6-9-13-7-4-3-5-8-13/h3-9,11,14,16H,10H2,1-2H3,(H,18,19)/b9-6+/t11-,14+/m1/s1 INCHIAUX=ARTDADAXQQRDQR-LAYPKJJOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344340 SCANS=1313 51.021599 5248.229492 51.02396 11608.616211 51.180279 5040.515625 63.023891 9678.928711 71.391533 5383.767578 79.616013 6625.418457 87.499451 5327.838379 91.022186 7592.916992 91.054626 72001.5 92.058151 10469.535156 92.554489 18822.671875 100.949364 6401.634766 107.603722 9358.99707 115.046249 12958.547852 115.05442 250887.21875 116.057716 24026.011719 117.037483 10667.174805 117.070061 11179606.0 117.083527 67615.40625 117.087273 65169.242188 117.686043 7708.890625 118.073334 1115508.375 124.3759 6639.377441 130.065231 15965.485352 131.068909 7615.999512 132.080902 10623.290039 133.083664 7947.040527 144.080338 112029.101562 145.084198 114610.171875 156.081329 33992.890625 157.084595 40269.742188 160.094849 15976.464844 168.081039 13140.396484 169.088089 86802.585938 170.091858 163545.28125 182.095917 13238.052734 183.098907 12011.183594 184.112045 7555.989746 188.729172 6717.008789 232.107544 8771.583008 246.122513 24131.585938 260.14389 18860.466797 261.146393 978134.5 263.937958 7822.933594 278.138611 16941.488281 278.17218 48694.925781 278.211731 10115.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016344341 PEPMASS=336.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C17H21NO6/c19-15(20)8-9-16(21)24-12-10-14(17(22)23)18-11-4-7-13-5-2-1-3-6-13/h1-7,14,18H,8-12H2,(H,19,20)(H,22,23)/b7-4+/t14-/m0/s1 INCHIAUX=MCQBKBNYYYMXMI-GBXSZLQWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344341 SCANS=1314 57.41024 12510.637695 77.039253 16708.580078 88.845428 13733.199219 91.054573 159385.71875 92.550133 32644.392578 101.149643 15618.558594 105.069923 18113.207031 115.046272 30920.275391 115.054428 605596.4375 117.037483 26156.322266 117.043327 21959.6875 117.052551 171950.34375 117.070068 26900520.0 117.083603 144541.890625 117.087357 141929.625 117.096786 28880.390625 117.108261 26031.171875 117.684067 16286.255859 174.484161 15534.537109 175.097336 32303.152344 200.995575 18300.078125 216.124664 54287.441406 217.761078 19012.960938 310.791656 17425.5 333.118652 16258.793945 336.143829 173181.34375 336.177734 52752.578125 336.233154 21845.511719 345.124664 15511.116211 END IONS BEGIN IONS TITLE=CCMSLIB00016344342 PEPMASS=238.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(=C/c1ccccc1)\CNCCc1ccccc1 INCHI=InChI=1S/C17H19N/c1-3-8-16(9-4-1)12-7-14-18-15-13-17-10-5-2-6-11-17/h1-12,18H,13-15H2/b12-7+ INCHIAUX=AHPHNOZCAVKCDI-KPKJPENVSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344342 SCANS=1315 51.023869 26281.285156 51.087002 13524.44043 71.236649 21696.527344 80.849182 16005.570312 91.054619 227124.734375 92.553757 73640.953125 112.43576 22033.517578 115.054466 690636.5 116.062561 23851.361328 117.037773 48517.535156 117.052551 276156.28125 117.070084 39907552.0 117.083656 215769.9375 117.087379 200371.359375 117.097397 60125.324219 117.107117 45108.460938 117.125664 18650.294922 120.081207 110671.257812 127.444107 22878.246094 130.08725 25055.425781 238.160492 311650.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344343 PEPMASS=238.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(=C/c1ccccc1)\CNCCc1ccccc1 INCHI=InChI=1S/C17H19N/c1-3-8-16(9-4-1)12-7-14-18-15-13-17-10-5-2-6-11-17/h1-12,18H,13-15H2/b12-7+ INCHIAUX=AHPHNOZCAVKCDI-KPKJPENVSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344343 SCANS=1316 52.786098 21437.634766 53.32209 20440.3125 60.597462 21998.964844 63.023949 31570.808594 66.265831 23216.785156 69.592987 24342.597656 73.466042 21177.074219 85.20623 24506.197266 91.05484 181064.171875 92.548866 71296.539062 92.554977 47928.492188 95.060623 28523.255859 104.958817 23254.958984 115.054443 709684.6875 116.062553 47824.984375 117.037643 53384.207031 117.052673 224065.296875 117.070107 35694236.0 117.083603 183008.328125 117.087547 203501.828125 117.107521 54522.976562 120.081032 112635.578125 145.896042 24818.257812 238.134949 90910.179688 238.159164 263344.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344344 PEPMASS=293.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNC/C=C/c3ccccc3)c2c1 INCHI=InChI=1S/C19H20N2O/c22-17-8-9-19-18(13-17)16(14-21-19)10-12-20-11-4-7-15-5-2-1-3-6-15/h1-9,13-14,20-22H,10-12H2/b7-4+ INCHIAUX=UFRXZEBSXOKKDM-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344344 SCANS=1317 51.023899 77193.898438 58.406071 65068.378906 63.023769 97468.75 64.342697 67497.234375 65.039352 75033.984375 69.033447 79222.382812 83.703773 65155.554688 91.054581 673791.375 91.058693 59928.949219 92.549263 196827.359375 92.555389 153022.015625 97.3237 63613.835938 99.29081 65012.402344 105.07003 408345.03125 115.054428 1815469.0 116.062477 76448.632812 117.070061 71669672.0 117.087517 497801.5 117.09697 83108.328125 117.682716 63943.292969 117.690224 73817.1875 127.618073 71530.304688 128.062836 118391.203125 129.070084 288441.46875 129.902527 60377.023438 130.602463 68868.476562 134.060059 147614.53125 143.08522 693827.5625 144.056885 83917.679688 145.064697 228801.390625 146.059875 1592267.75 146.096252 266073.0625 148.075348 920725.875 159.067383 149946.234375 160.0755 10071713.0 161.082977 441290.96875 162.090775 231397.875 170.05986 1221736.375 171.067184 119923.070312 172.060013 143827.5 172.075439 4947961.0 175.08638 604620.75 183.069153 87222.289062 184.075485 1908445.875 184.089417 66820.164062 185.083328 8402528.0 189.101929 1307933.25 198.091232 575713.1875 234.090332 95200.75 247.098953 330121.1875 248.106888 202968.46875 248.14151 80285.460938 259.098785 83848.28125 260.105713 183505.859375 261.114441 639741.1875 264.136749 158445.03125 274.122894 232211.28125 276.137878 34193076.0 276.19931 238301.515625 293.164368 1143326.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344345 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNC/C=C/c3ccccc3)c2c1 INCHI=InChI=1S/C19H20N2O/c22-17-8-9-19-18(13-17)16(14-21-19)10-12-20-11-4-7-15-5-2-1-3-6-15/h1-9,13-14,20-22H,10-12H2/b7-4+ INCHIAUX=UFRXZEBSXOKKDM-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344345 SCANS=1318 55.60218 2031.643677 58.065929 11340.248047 60.591209 2482.021729 65.225479 2079.942139 74.273918 2163.852295 84.081367 5533.680664 91.05468 24129.470703 92.552338 8857.336914 105.070282 9828.048828 115.054443 39539.144531 117.048103 4187.118164 117.070099 1663510.25 117.087486 10435.743164 118.073387 14401.335938 119.07663 3911.515625 120.641891 2520.963623 128.062424 3884.483154 129.069977 8977.701172 132.080811 3904.705566 134.059937 4063.473145 138.090988 5036.597656 143.085495 16118.818359 144.080811 37722.792969 144.865494 2486.65625 145.064697 5146.946289 146.059906 41341.988281 146.096573 7532.841309 148.075546 20900.441406 150.128311 3109.656494 157.134033 4417.56543 159.068893 3290.770508 160.075546 255687.296875 161.083145 9537.689453 162.091125 9557.364258 162.127563 57931.648438 168.672226 2862.998779 170.060226 21229.224609 170.095779 2945.932861 172.075485 102576.007812 172.092239 2573.08374 172.097458 4387.447754 175.086227 12149.133789 184.075653 44905.648438 185.066101 3164.615234 185.083359 186465.359375 185.100418 4889.808105 189.102112 87894.820312 189.147202 4374.309082 198.091293 16397.597656 213.078918 2441.088867 219.438522 2625.449219 219.902466 2554.447021 246.092117 3010.366943 246.127426 16826.025391 247.099976 6135.457031 248.108063 4217.489746 261.113953 16795.701172 264.138611 4483.811035 274.121124 4008.89502 275.154694 6200.887695 276.076538 3991.725098 276.13797 809466.5625 293.162262 93300.625 293.206024 42983.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016344346 PEPMASS=293.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNC/C=C/c3ccccc3)c2c1 INCHI=InChI=1S/C19H20N2O/c22-17-8-9-19-18(13-17)16(14-21-19)10-12-20-11-4-7-15-5-2-1-3-6-15/h1-9,13-14,20-22H,10-12H2/b7-4+ INCHIAUX=UFRXZEBSXOKKDM-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:4747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344346 SCANS=1319 54.285992 1759.847046 65.044922 1713.813965 79.21685 1780.813843 92.547997 3676.760254 92.554024 4375.013184 101.719383 1969.026001 117.070107 23923.654297 126.163177 1817.620728 134.330872 1980.713501 144.080139 2141.206787 146.694412 1888.179199 160.075333 2639.298096 162.127289 3212.231445 168.328476 2184.937744 186.98613 1949.727661 197.606262 2245.700684 237.843658 2134.416992 264.015778 2193.57251 276.139069 11441.814453 293.133545 3087.46875 293.166107 5002.024902 END IONS BEGIN IONS TITLE=CCMSLIB00016344347 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H15NO3S/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10H2,(H,13,14,15)/b7-4+ INCHIAUX=XJODXCGDINJSFG-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344347 SCANS=1320 51.023911 20774.392578 54.082439 11589.951172 56.74168 13507.073242 63.023861 18670.337891 65.039597 13908.296875 68.641121 15086.298828 69.289253 12621.28418 72.990463 12969.691406 75.67942 13702.748047 76.369858 14154.148438 77.993851 15178.96582 84.338409 17403.978516 91.054718 192491.46875 92.550278 57796.433594 95.060699 18671.40625 112.087288 14907.548828 115.05442 680032.875 116.062431 18148.943359 116.455673 19951.277344 117.033607 28330.480469 117.052727 146034.65625 117.056549 143721.0 117.070053 26155338.0 117.087662 174228.03125 117.102013 28964.15625 117.689072 22179.962891 124.087029 394285.0 126.021538 127513.664062 131.049072 28406.210938 138.102371 33555.601562 148.729904 13762.348633 160.111786 30506.962891 199.122452 54102.660156 203.15007 16874.283203 211.123123 28673.363281 242.084091 53581.515625 242.125488 37164.957031 242.164658 1759773.0 242.21756 22180.308594 242.282608 17122.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016344348 PEPMASS=264.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H15NO3S/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10H2,(H,13,14,15)/b7-4+ INCHIAUX=XJODXCGDINJSFG-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344348 SCANS=1321 51.02393 3713.176514 52.307701 3149.678955 56.267078 2890.624023 58.503101 3052.819824 85.806671 3411.689941 91.054619 23082.78125 92.551743 7131.588379 110.517601 4011.435303 115.054459 100869.421875 116.062813 4705.580078 116.07077 4891.95752 117.033592 6010.342285 117.042847 7712.604004 117.052711 28805.541016 117.070061 4779317.0 117.087631 29601.501953 118.073357 247451.6875 128.070251 8215.435547 130.968109 4025.537842 130.97728 7626.469727 144.065079 19787.648438 145.988144 110171.898438 146.080765 4428.878418 147.991486 6829.744141 148.003738 188819.265625 160.003479 40803.839844 160.075287 5681.774902 163.040619 3909.188232 203.08699 10858.855469 204.082474 11822.625977 218.18985 4298.967773 220.132965 6931.380859 229.082138 18866.494141 247.092896 207422.046875 247.119232 5683.342285 264.066162 407545.03125 264.094574 10214.938477 264.119995 20297.759766 264.196106 11765.233398 END IONS BEGIN IONS TITLE=CCMSLIB00016344349 PEPMASS=277.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(=C/c1ccccc1)\CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-17-15-21-19-11-5-4-10-18(17)19/h1-11,15,20-21H,12-14H2/b9-6+ INCHIAUX=HXFLQBANGDSGQG-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344349 SCANS=1322 64.070488 71209.242188 67.841217 83270.703125 91.05468 652828.25 92.551239 254922.484375 105.070152 348817.71875 113.113411 101419.515625 115.054382 1614895.25 116.461113 87289.109375 117.037292 96450.085938 117.052689 430551.71875 117.070099 83630832.0 117.087593 621808.4375 117.107162 101013.351562 118.065369 136659.9375 128.062378 126825.242188 129.069763 444612.4375 130.065308 826439.625 132.080978 651546.0 143.074295 155951.1875 143.085556 653949.8125 144.080734 8077176.0 144.092606 179262.21875 145.088959 115474.476562 146.096329 462470.03125 154.065201 212615.71875 156.080765 2828236.0 159.091721 655066.875 168.080658 1744255.375 169.077469 181401.0 169.088394 9332284.0 182.096497 843636.5625 230.096725 133286.125 231.104431 315332.3125 244.112854 174456.90625 245.119553 758052.125 248.143845 196822.15625 258.127136 157820.296875 260.143066 36684004.0 260.199463 240733.265625 277.169556 1549981.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344350 PEPMASS=277.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C(=C/c1ccccc1)\CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-17-15-21-19-11-5-4-10-18(17)19/h1-11,15,20-21H,12-14H2/b9-6+ INCHIAUX=HXFLQBANGDSGQG-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344350 SCANS=1323 51.02393 142604.375 62.477718 67729.390625 65.034798 167009.3125 65.039551 138720.640625 67.134071 99539.429688 76.436447 78627.796875 85.468674 80610.21875 89.038857 101493.109375 91.054764 1112820.625 92.550461 687657.6875 105.070221 800666.75 109.269089 96097.65625 113.012543 79191.984375 115.054443 3141036.75 116.06237 103345.679688 117.037689 168549.0 117.070091 137440960.0 117.083557 747005.0625 117.08744 909159.375 117.097397 189432.3125 117.107452 149326.1875 117.69059 121405.90625 118.065376 246662.921875 121.730957 87330.453125 127.985168 90192.28125 128.062454 235388.90625 129.069809 757082.125 130.06514 1537994.125 132.080795 1075635.375 143.073288 160349.171875 143.085114 1045658.1875 144.080688 14205998.0 145.088028 163277.265625 146.096359 836617.125 154.06543 324241.9375 156.069977 97479.351562 156.080719 5047578.5 159.091599 1099125.25 167.073761 170476.796875 168.080734 2771552.75 169.088425 15696442.0 173.106384 85033.09375 182.096329 1259739.375 217.090744 99965.1875 218.096298 151977.546875 230.095734 281257.28125 231.103409 539109.3125 232.111725 201887.90625 244.112778 270868.9375 245.119507 1472252.25 248.143097 341390.0625 258.127594 455664.9375 260.085693 335156.65625 260.098755 241883.90625 260.143066 60491572.0 260.200104 466985.9375 273.613037 93772.8125 277.169708 2416274.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344351 PEPMASS=254.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C17H19NO/c19-17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-11,18-19H,12-14H2/b7-4+ INCHIAUX=ZSJGHEIXEQYAEU-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344351 SCANS=1324 51.023731 70258.835938 55.18298 41991.878906 63.023609 54064.449219 63.84684 37417.453125 91.054459 451614.75 92.551964 176171.6875 98.06031 68612.757812 99.063713 72342.078125 105.070236 219490.4375 106.073769 76328.359375 115.054413 1487894.0 116.070953 161291.28125 116.456886 63670.261719 117.034157 83772.515625 117.037292 64379.121094 117.070053 83351840.0 117.087379 504886.65625 117.097107 88948.375 117.101807 112509.359375 117.687408 71211.328125 118.075897 135097.796875 121.064728 70768.890625 134.096313 256357.53125 136.075409 284984.84375 208.115128 66460.664062 254.123322 102644.757812 254.153961 803792.375 254.175415 193054.359375 254.192108 71921.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016344352 PEPMASS=254.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C17H19NO/c19-17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-11,18-19H,12-14H2/b7-4+ INCHIAUX=ZSJGHEIXEQYAEU-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344352 SCANS=1325 53.75375 1821.024414 57.53249 1820.48877 58.336731 1840.162842 65.912918 1953.262695 75.515121 1906.424072 82.258614 1962.580322 91.05468 17633.853516 94.098701 2269.709473 104.053101 3963.656006 105.070251 25823.771484 115.05439 9260.882812 116.070839 4111.121094 117.070053 1174668.75 117.087013 7039.925781 118.073334 8528.12207 118.750992 2489.745361 119.076813 2205.254639 119.085487 3489.363525 121.996643 1853.589478 134.096329 5246.669922 136.075958 5223.853516 144.28038 2122.69873 174.052734 7606.717773 192.061157 7424.613281 208.115341 18515.478516 209.532974 2178.555908 209.554459 2379.008057 213.101654 4600.411621 254.125168 59964.402344 254.15332 32972.851562 254.191147 158909.1875 254.285889 4061.531982 END IONS BEGIN IONS TITLE=CCMSLIB00016344353 PEPMASS=254.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C17H19NO/c19-17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-11,18-19H,12-14H2/b7-4+ INCHIAUX=ZSJGHEIXEQYAEU-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344353 SCANS=1326 51.023899 174009.0625 57.122841 152578.546875 63.023701 171861.15625 87.006126 215940.375 88.119507 214892.421875 89.394791 211325.390625 91.054573 1881468.0 92.550797 1246152.125 98.060783 446818.875 114.969856 200935.671875 115.054466 6688725.5 116.062813 239607.265625 116.070839 870788.0 117.042648 416900.09375 117.052551 1958962.0 117.056503 1601785.875 117.07003 343634784.0 117.087479 2188772.5 117.096687 284605.6875 117.102867 252305.8125 117.105698 280636.53125 118.07589 474214.1875 121.064789 329845.5 136.075317 1373464.875 187.22821 202466.546875 254.152557 4017488.5 254.190445 256409.5625 260.734222 175413.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016344354 PEPMASS=254.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C17H19NO/c19-17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-11,18-19H,12-14H2/b7-4+ INCHIAUX=ZSJGHEIXEQYAEU-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch2_P2_A1.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344354 SCANS=1327 50.727772 1545.908813 66.215599 1901.763428 91.054649 17618.212891 92.553368 2370.048096 97.101448 2505.247314 105.070251 38914.78125 115.054314 7994.140625 116.07074 5586.974609 117.070053 536086.0 118.065987 2158.69458 118.073471 8270.847656 119.076874 3569.824219 119.085587 2956.20874 131.555557 1910.731934 134.096268 4513.306152 161.258942 2580.338135 162.126923 2634.17334 175.040298 2404.410156 185.997803 8060.276855 208.115799 13404.40918 254.120163 26203.654297 254.148041 3973.662842 254.190109 181122.890625 254.217148 4261.129883 254.284424 7075.994141 END IONS BEGIN IONS TITLE=CCMSLIB00016344355 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-5-6(2)9-7(3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=BSQIWXOUCQKRTO-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344355 SCANS=1328 52.0989 14883.321289 52.60994 17193.521484 53.23843 14523.886719 56.047939 28086.939453 56.050369 282829.8125 58.388309 15810.533203 61.102711 17418.613281 69.821701 17618.429688 71.086273 1577360.125 72.081558 40046.695312 73.01133 65638.351562 75.026779 28034.066406 77.177567 15293.429688 87.027107 17196.423828 90.032043 48126.785156 90.037773 1508544.625 90.043556 56143.289062 90.046227 34008.472656 90.055496 7518537.5 91.041283 30391.498047 92.550797 50722.40625 98.096687 172546.84375 101.005798 33612.433594 114.128014 969005.125 114.135422 23373.552734 117.073799 32125.759766 118.032257 290996.125 118.068703 63057.265625 119.035591 40036.421875 132.084137 3174345.75 142.06871 92664.382812 160.065369 34636.863281 160.079056 869489.875 160.093414 32091.244141 160.115585 1121609.75 160.133179 5160772.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344356 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-5-6(2)9-7(3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=BSQIWXOUCQKRTO-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344356 SCANS=1329 55.910881 172261.8125 58.237122 169145.84375 71.086304 7809509.5 72.081543 763211.8125 90.055527 38120328.0 92.550797 678685.375 114.127983 4173995.5 118.086082 366919.84375 160.133102 26406564.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344357 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-3-5-8(2)15-9(10(16)17)6-4-7-14-11(12)13/h8-9,15H,3-7H2,1-2H3,(H,16,17)(H4,12,13,14) INCHIAUX=GPCFOYMQQDZQLI-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344357 SCANS=1330 51.02211 196280.671875 60.056511 4829427.5 61.29855 179214.046875 70.065903 15774212.0 71.086411 549427.0 72.081551 10492484.0 72.08448 196683.703125 72.085693 307261.03125 88.112671 693930.25 92.549683 634809.375 97.076523 4030455.0 98.060493 1458236.0 112.08725 17135020.0 113.07119 1513315.625 114.102882 33771932.0 115.086823 2681376.25 116.06443 417115.46875 116.070847 24422072.0 128.08255 325955.6875 130.097534 21637314.0 140.081619 923498.875 140.14328 4284494.5 141.065811 271120.84375 142.159027 28158044.0 158.092346 30931996.0 167.15419 669019.8125 168.138321 1833469.625 174.111328 795427.1875 175.11908 693581.875 182.16507 481984.375 184.181091 792135.8125 185.164764 3800563.25 186.148773 73143200.0 196.916229 254155.375 199.191559 6547836.5 201.179413 225477.59375 201.20723 2244523.0 203.175995 245209.96875 209.177063 205199.65625 227.163528 382429.8125 227.186462 10331916.0 227.204437 238348.171875 227.209518 417757.28125 228.170532 1887542.75 245.197006 123981504.0 245.248642 750796.0625 247.597137 193836.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344358 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-3-5-8(2)15-9(10(16)17)6-4-7-14-11(12)13/h8-9,15H,3-7H2,1-2H3,(H,16,17)(H4,12,13,14) INCHIAUX=GPCFOYMQQDZQLI-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344358 SCANS=1331 55.22419 11457.643555 55.670219 12058.379883 65.011833 13716.296875 66.79364 17102.193359 70.066429 10747.938477 92.047523 28814.681641 92.550468 46861.644531 100.95784 15215.451172 135.05278 25958.75 137.068695 16836.3125 138.052521 322202.84375 138.999954 89556.804688 140.143127 37631.296875 150.064041 79561.960938 152.079712 110227.648438 162.035599 20335.851562 162.06369 3692279.0 162.125198 227949.359375 163.047836 78182.125 166.083694 16338.352539 178.082321 55443.949219 179.089981 45803.828125 180.074219 2804013.5 189.135681 38777.394531 190.120392 46047.253906 205.130417 16689.960938 207.146713 1245598.25 208.130676 3360019.0 221.174286 58230.035156 223.189148 24994.179688 225.15744 64893.203125 226.104797 315646.09375 232.141922 21405.275391 249.114685 21992.439453 249.168365 3798929.25 250.15213 145746.515625 267.178894 5541268.5 267.237732 32415.433594 282.805481 14729.364258 END IONS BEGIN IONS TITLE=CCMSLIB00016344359 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-3-5-8(2)15-11(13)14-7-4-6-9(12)10(16)17/h8-9H,3-7,12H2,1-2H3,(H,16,17)(H3,13,14,15) INCHIAUX=INCLZFWBCVLMOJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344359 SCANS=1332 51.02211 196280.671875 60.056511 4829427.5 61.29855 179214.046875 70.065903 15774212.0 71.086411 549427.0 72.081551 10492484.0 72.08448 196683.703125 72.085693 307261.03125 88.112671 693930.25 92.549683 634809.375 97.076523 4030455.0 98.060493 1458236.0 112.08725 17135020.0 113.07119 1513315.625 114.102882 33771932.0 115.086823 2681376.25 116.06443 417115.46875 116.070847 24422072.0 128.08255 325955.6875 130.097534 21637314.0 140.081619 923498.875 140.14328 4284494.5 141.065811 271120.84375 142.159027 28158044.0 158.092346 30931996.0 167.15419 669019.8125 168.138321 1833469.625 174.111328 795427.1875 175.11908 693581.875 182.16507 481984.375 184.181091 792135.8125 185.164764 3800563.25 186.148773 73143200.0 196.916229 254155.375 199.191559 6547836.5 201.179413 225477.59375 201.20723 2244523.0 203.175995 245209.96875 209.177063 205199.65625 227.163528 382429.8125 227.186462 10331916.0 227.204437 238348.171875 227.209518 417757.28125 228.170532 1887542.75 245.197006 123981504.0 245.248642 750796.0625 247.597137 193836.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344360 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-3-5-8(2)15-11(13)14-7-4-6-9(12)10(16)17/h8-9H,3-7,12H2,1-2H3,(H,16,17)(H3,13,14,15) INCHIAUX=INCLZFWBCVLMOJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344360 SCANS=1333 55.22419 11457.643555 55.670219 12058.379883 65.011833 13716.296875 66.79364 17102.193359 70.066429 10747.938477 92.047523 28814.681641 92.550468 46861.644531 100.95784 15215.451172 135.05278 25958.75 137.068695 16836.3125 138.052521 322202.84375 138.999954 89556.804688 140.143127 37631.296875 150.064041 79561.960938 152.079712 110227.648438 162.035599 20335.851562 162.06369 3692279.0 162.125198 227949.359375 163.047836 78182.125 166.083694 16338.352539 178.082321 55443.949219 179.089981 45803.828125 180.074219 2804013.5 189.135681 38777.394531 190.120392 46047.253906 205.130417 16689.960938 207.146713 1245598.25 208.130676 3360019.0 221.174286 58230.035156 223.189148 24994.179688 225.15744 64893.203125 226.104797 315646.09375 232.141922 21405.275391 249.114685 21992.439453 249.168365 3798929.25 250.15213 145746.515625 267.178894 5541268.5 267.237732 32415.433594 282.805481 14729.364258 END IONS BEGIN IONS TITLE=CCMSLIB00016344361 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-3-4-6(2)11-7(9(13)14)5-8(10)12/h6-7,11H,3-5H2,1-2H3,(H2,10,12)(H,13,14) INCHIAUX=WKRVIOWFYMZATR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344361 SCANS=1334 50.10952 1655.989502 50.833771 1379.846558 58.06007 2530.919189 58.06601 492099.4375 70.065987 2910.102051 71.086037 2399.805664 72.077469 2275.32251 72.081512 49687.578125 74.934883 1911.165527 76.975456 1893.489136 83.682228 2338.228271 84.081497 9141.991211 86.097023 11474.746094 87.100098 9488.380859 92.551132 4379.71582 103.931252 1960.343506 104.053017 3282.673584 114.128036 15841.876953 115.123611 4012.294189 115.131393 53316.953125 116.070953 8608.295898 116.127182 2279.258301 116.134697 28373.189453 118.077637 3165.455322 118.086479 165685.375 126.091476 32363.056641 129.102142 6245.222168 130.086288 3248.379395 132.064774 2763.77002 132.102081 6710.876465 133.060104 2168.464844 133.105469 4459.635742 144.080734 2486.299805 144.101883 2822.354248 150.378372 2279.831787 157.097168 3705.866211 157.133469 88438.578125 157.177612 9190.695312 158.117172 9390.083984 160.115402 4312.816895 162.058762 2086.885498 185.129089 3267.162354 201.007462 2322.971191 203.138855 440852.84375 203.181259 22388.447266 203.238754 18553.037109 217.191299 3240.283691 218.361694 2068.7229 END IONS BEGIN IONS TITLE=CCMSLIB00016344362 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-3-4-6(2)11-7(9(13)14)5-8(10)12/h6-7,11H,3-5H2,1-2H3,(H2,10,12)(H,13,14) INCHIAUX=WKRVIOWFYMZATR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344362 SCANS=1335 50.784119 4251.76123 56.050308 4756.599121 58.063938 2672.289062 58.066078 33543.960938 60.045231 24107.636719 60.06176 2821.188965 60.515949 2760.77002 70.029533 10994.012695 71.082863 2656.166016 71.086273 119431.695312 71.090263 4748.999023 74.024384 447684.125 84.081581 5029.952148 86.096992 18475.988281 87.055878 669521.9375 87.10038 14949.552734 88.034576 7206.049316 88.039864 93650.320312 92.450943 3085.906006 92.549156 7268.77002 92.55439 5818.426758 98.024117 4181.541016 102.055359 380035.1875 102.062447 7097.222656 114.128311 4656.709961 115.086929 3718.74585 116.022163 4534.772949 116.026123 7393.947754 116.03447 199305.75 130.086731 7034.79541 132.101822 11249.744141 133.060791 1296709.875 133.10527 14732.568359 140.106842 14237.516602 144.101868 2656504.0 144.12088 10667.110352 144.125534 21515.582031 157.120148 8805.984375 157.133453 342667.34375 157.177719 14278.983398 158.117538 28757.193359 186.112289 107862.25 200.10881 3468.01123 203.099182 12114.87793 203.108414 7075.129883 203.138931 1779038.125 203.179092 57172.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016344363 PEPMASS=225.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-3-4-6(2)11-7(9(13)14)5-8(10)12/h6-7,11H,3-5H2,1-2H3,(H2,10,12)(H,13,14) INCHIAUX=WKRVIOWFYMZATR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344363 SCANS=1336 66.69297 3580.943848 67.952843 4200.515625 69.334717 4148.05957 71.982826 67784.0 73.877243 4389.210938 78.734894 3573.512207 90.868172 4412.972656 92.549889 8440.470703 92.554832 4999.509766 98.98896 4238.828613 110.021591 16114.492188 110.09446 5310.158203 111.36837 3761.386719 116.297852 3518.87915 120.989761 28302.308594 122.080933 4270.430664 122.094254 153868.625 132.231628 3888.061035 133.614044 4268.052246 136.10968 26939.921875 138.016113 548701.9375 140.104523 8483.665039 143.024139 28876.410156 152.068359 4163.813965 155.042786 8735.826172 166.083786 1663866.625 170.17392 4258.463867 178.998886 4524.271484 180.098953 15023.966797 181.130707 27597.992188 184.093872 8114.053223 189.595139 3591.32251 190.08345 37674.113281 207.110229 13601.974609 220.388763 3910.006836 225.120728 1049735.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344364 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-3-4-6(2)10-7(9(13)14)5-8(11)12/h6-7,10H,3-5H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=KVAOBWKWXALDPW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344364 SCANS=1337 50.34988 1508.169922 52.459129 1442.698853 56.125191 1531.456665 58.611149 1645.720093 64.151756 1582.663818 64.259644 1752.341553 71.083092 967.125488 71.086281 46641.183594 71.09024 3059.054688 74.024399 91905.0625 74.028603 4663.819824 75.603691 1851.376709 88.039886 262690.4375 92.549568 4138.578125 102.055153 3410.358643 116.03447 273532.71875 134.044785 543192.1875 144.101807 44063.007812 146.059647 3331.750244 158.117599 21235.806641 177.127747 2030.679932 188.070511 7895.532227 200.585724 1932.975708 204.12294 350610.5625 204.138962 9244.637695 204.174469 3748.032959 223.192276 1868.707642 END IONS BEGIN IONS TITLE=CCMSLIB00016344365 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-3-4-7(2)11-8(10(14)15)5-6-9(12)13/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=NGYQJGGSZWQMTJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344365 SCANS=1338 50.827 1884.916382 60.045158 8932.204102 64.435066 1934.330566 66.531036 2001.170166 69.24601 1704.882324 69.737198 1842.956421 70.065857 2136.93457 71.086273 29448.402344 83.024406 1900.507812 84.044907 5062.150879 85.048286 2352.098633 88.022057 23434.345703 88.039871 203044.296875 88.112427 2163.917725 89.042953 3056.800049 90.03756 1900.797241 92.55056 4309.97998 92.555687 2664.919189 96.772476 1823.678467 102.041313 4623.094238 102.055359 619076.6875 104.053162 2050.050537 116.033943 2892.605469 116.070671 6584.662109 118.086281 2240.317627 120.011757 7332.353516 130.04985 51326.039062 130.085999 3706.601562 131.053452 28134.369141 133.031769 2488.053223 144.065094 3987.948975 144.101273 4544.77832 145.133118 4567.491211 147.076569 3613.255371 148.042984 75775.585938 148.060303 442752.125 148.074066 1589.989136 148.079514 5725.485352 150.058655 3527.976318 155.126114 3321.842529 158.100739 6649.65918 158.117386 118932.390625 158.13063 4769.574707 159.121399 11009.644531 160.042542 3279.503418 160.132919 3458.419678 172.117599 2130.853271 172.132828 3574.546143 172.152664 5778.327148 172.197327 3849.819824 173.12915 3490.721924 187.144119 3550.058105 201.131622 5041.393555 201.167587 5088.094238 203.097015 3204.761475 216.370651 2257.530029 218.120346 43674.851562 218.138733 377658.84375 218.157394 39138.515625 218.184753 2524.519775 218.192764 5032.327148 218.209671 11224.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016344366 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-3-4-7(2)11-8(10(14)15)5-6-9(12)13/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=NGYQJGGSZWQMTJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344366 SCANS=1339 51.587952 7081.728516 59.275372 7575.503418 71.086327 100167.5625 71.982773 15385.859375 84.039818 17746.585938 84.045029 651397.125 84.04892 10244.838867 84.050377 14771.303711 85.028923 15901.052734 90.19426 10053.952148 92.549843 29181.84375 92.555069 14541.65332 102.048553 21974.029297 102.055382 662582.625 102.062347 11933.416992 130.049927 1830664.875 131.034195 34770.417969 131.053452 104500.046875 131.089767 10658.769531 148.060349 1357808.25 158.055756 10468.553711 166.377777 9528.9375 167.611618 9860.375977 172.133286 178952.390625 172.149979 17440.939453 201.131668 14394.009766 201.167908 17093.371094 218.138565 2271131.25 218.156708 131734.15625 218.19397 14373.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016344367 PEPMASS=240.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-3-4-7(2)11-8(10(14)15)5-6-9(12)13/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=NGYQJGGSZWQMTJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344367 SCANS=1340 61.939758 1494.953125 64.279259 1757.331299 68.326424 1744.229248 90.06176 1821.138062 92.552406 5338.776367 97.223267 2201.223877 110.071617 9940.180664 117.880333 1749.704834 126.71843 1725.742798 153.015793 6277.172363 170.092026 7996.924805 174.717773 1963.150024 180.149384 22779.003906 182.956497 1898.05896 183.449661 1712.919678 194.114883 7764.145508 194.164932 3794.795654 199.113647 3306.023193 222.109833 81570.867188 222.126816 2970.769287 223.112839 2473.423584 240.120209 167203.453125 240.139267 8781.863281 240.170364 32283.080078 240.268112 4246.094238 249.516739 2021.718506 263.137512 2076.617432 END IONS BEGIN IONS TITLE=CCMSLIB00016344368 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-3-4-7(2)12-8(10(14)15)5-6-9(11)13/h7-8,12H,3-6H2,1-2H3,(H2,11,13)(H,14,15) INCHIAUX=VUMLHCXZEGXQAB-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344368 SCANS=1341 51.57032 141082.3125 54.287899 381359.40625 55.399818 140418.140625 55.989422 137059.375 56.050362 179754.1875 57.28722 157120.328125 60.270161 154883.90625 65.185966 149835.609375 71.086227 2075579.25 78.21212 145603.609375 84.044983 32140990.0 84.050209 468373.21875 84.625 158126.046875 85.028976 980386.8125 85.052544 212390.015625 85.070511 180678.015625 88.112679 2218520.25 92.553284 260313.09375 101.07132 6461045.0 102.055298 3010271.0 104.250961 203248.234375 112.039551 316567.0 126.128021 511640.96875 126.362244 168956.59375 130.011932 374546.65625 130.029358 1547009.125 130.049881 247283968.0 130.070236 1460617.75 130.093277 280767.5625 147.076248 17744378.0 147.093567 274915.59375 148.059875 474784.09375 154.122467 13390210.0 171.148972 43954412.0 172.132034 251695.53125 200.127914 18991080.0 217.11058 833941.25 217.154449 141312704.0 217.188492 948094.0625 217.197495 740570.375 223.027176 196370.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016344369 PEPMASS=146.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCC(=O)O INCHI=InChI=1S/C7H15NO2/c1-3-4-6(2)8-5-7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10) INCHIAUX=KKUYORHOKWFOEX-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344369 SCANS=1342 56.069988 14047.19043 58.088871 13438.02832 58.481071 12273.616211 71.086281 1061937.25 72.081444 17977.357422 76.040024 3650101.25 82.166229 13201.212891 84.081367 55751.097656 86.096947 25609.195312 87.100327 43600.105469 98.95929 13367.110352 100.112503 278481.40625 118.068748 561524.9375 121.228737 15510.03418 126.457718 14794.001953 128.052505 18656.884766 129.110703 71178.25 146.063095 87724.460938 146.117523 1617515.625 146.136673 61022.3125 146.154388 20589.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016344370 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H24N2O3/c1-5-6-9(4)13-7-10(15)14-11(8(2)3)12(16)17/h8-9,11,13H,5-7H2,1-4H3,(H,14,15)(H,16,17)/t9?,11-/m0/s1 INCHIAUX=DFAOCMLPPNPPHC-UMJHXOGRSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344370 SCANS=1343 58.06601 27412360.0 62.63155 771451.75 71.086273 7357964.0 72.081528 45741936.0 72.08448 789863.625 72.085693 1066593.5 82.342628 875665.75 92.550522 2512254.0 100.112518 314531328.0 118.086479 160479440.0 128.071732 941462.5625 129.082275 1705040.625 129.10231 291424960.0 129.121445 1628122.875 157.097122 37245384.0 175.10762 154567280.0 199.180511 13615007.0 245.18573 430917472.0 245.237061 3267142.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344371 PEPMASS=226.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H19N3O2/c1-3-4-8(2)14-10(11(15)16)5-9-6-12-7-13-9/h6-8,10,14H,3-5H2,1-2H3,(H,12,13)(H,15,16) INCHIAUX=FKNTVVZMLAPGBW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344371 SCANS=1344 56.53809 151751.734375 58.06596 197711.3125 60.573959 59118.960938 66.034668 56841.753906 71.086273 569694.0625 75.434067 58201.804688 81.045776 134149.21875 82.053864 337379.4375 83.061012 6550979.0 83.068291 94573.4375 88.112457 208581.140625 92.549896 183648.390625 92.554993 124040.789062 93.045326 460125.78125 95.06086 7083341.0 99.432564 72149.898438 100.106354 112681.289062 100.112534 1371747.25 108.750168 62076.367188 110.055931 262375.59375 110.071602 38259880.0 110.087242 277155.28125 111.055428 204791.203125 112.087242 5035761.0 137.448868 71708.546875 138.066437 416566.25 138.102524 1016222.5625 139.050125 194647.03125 144.102036 436919.78125 146.117462 175343.4375 156.076736 23014288.0 180.082993 74051.09375 180.087463 92449.882812 180.107315 216195.171875 180.116501 660288.375 180.123169 604109.875 180.149414 92420864.0 180.17569 395738.125 180.18248 660035.4375 180.191956 206190.09375 180.210144 118869.1875 182.141388 109840.28125 182.165054 6684799.0 182.188812 114248.210938 190.13356 101361.789062 208.144684 816669.25 226.09523 209369.21875 226.108093 520023.125 226.118591 314719.125 226.154785 75104784.0 226.201065 543143.1875 226.226807 114280.0625 238.525681 92141.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016344372 PEPMASS=226.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H19N3O2/c1-3-4-8(2)14-10(11(15)16)5-9-6-12-7-13-9/h6-8,10,14H,3-5H2,1-2H3,(H,12,13)(H,15,16) INCHIAUX=FKNTVVZMLAPGBW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344372 SCANS=1345 56.537819 63503.003906 71.086273 116785.804688 82.053596 142860.25 83.06102 2281886.25 88.112938 60388.058594 92.550163 82954.960938 93.0448 214913.640625 95.060883 2438783.5 95.069847 55809.992188 100.029243 47574.167969 100.112587 445329.375 103.795937 43359.957031 110.071617 12497275.0 112.087227 1821356.75 138.066177 179919.53125 138.102417 407857.53125 139.000275 222467.328125 139.050034 115978.242188 144.101547 106725.726562 156.076721 7614266.0 160.07489 50262.839844 180.107391 78936.070312 180.116623 177890.140625 180.149414 31349198.0 180.174576 186700.265625 180.182358 226628.8125 182.165115 2136698.75 182.178604 36080.300781 208.14473 344277.0 226.109146 600545.25 226.15477 25392252.0 226.200546 204085.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344373 PEPMASS=248.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H19N3O2/c1-3-4-8(2)14-10(11(15)16)5-9-6-12-7-13-9/h6-8,10,14H,3-5H2,1-2H3,(H,12,13)(H,15,16) INCHIAUX=FKNTVVZMLAPGBW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344373 SCANS=1346 52.440632 1816.86145 59.0611 5820.901367 60.511749 2104.478027 68.908493 1714.488159 74.999329 1971.206421 88.112556 4638.865234 92.549873 5607.254395 112.08696 4328.371582 117.042557 35030.800781 118.032097 2305.413818 118.065277 7148.305176 119.068161 2905.044189 122.094162 5423.119141 124.087021 189397.921875 125.090759 149319.890625 130.064758 3541.933105 132.053207 114758.015625 132.061417 1501.021851 132.080383 4835.072754 133.037247 64599.328125 133.061066 40490.109375 134.068832 37933.421875 137.732361 2438.740479 148.086899 5288.476562 149.090561 6458.474609 156.047714 15766.967773 159.999435 2033.198975 160.075317 4908.803223 160.095474 2226.220459 161.03183 6442.478516 161.079498 10617.874023 165.1129 6786.808105 166.083771 41306.984375 166.117447 5765.590332 166.204697 2190.16333 168.065155 21032.058594 174.058151 5943.81543 178.058807 18414.517578 180.149399 3199.041016 184.042435 2911.758789 189.074142 5245.59375 190.117081 4566.664062 190.143448 5473.185059 202.052948 26272.585938 202.130859 16062.336914 204.146774 18501.802734 207.141922 4750.65625 220.063141 18832.628906 220.141525 4040.969482 230.047668 4776.444824 230.126053 64311.296875 230.172943 6699.685547 231.12027 3029.244873 248.058563 8696.491211 248.136627 852808.1875 248.157547 13186.364258 248.165176 15262.461914 248.181046 2910.878174 248.189438 4390.309082 248.208862 4682.010742 248.234604 15319.05957 END IONS BEGIN IONS TITLE=CCMSLIB00016344374 PEPMASS=188.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C9H17NOS/c1-3-4-7(2)10-8-5-6-12-9(8)11/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1 INCHIAUX=OKNUMFPRLHWTCP-MQWKRIRWSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344374 SCANS=1347 53.396118 248311.921875 54.993271 282530.28125 56.05035 6217133.5 71.086304 14550279.0 71.090279 655804.9375 72.081543 3162709.75 73.011353 1796468.625 73.95813 283733.65625 75.957359 302227.875 90.022873 625709.0 90.037773 189687680.0 90.047119 823901.5 90.049461 1350480.0 92.549423 548191.75 99.719833 281653.53125 100.022003 863291.0 101.005997 1380460.5 103.657784 291930.09375 117.073853 441200.28125 118.015182 887204.375 118.032349 133712984.0 118.050079 1000914.8125 118.068779 338036.0625 118.086388 2409033.25 119.939499 371349.21875 138.456696 314974.5 142.15892 916017.4375 158.745529 315631.34375 160.115356 56690116.0 170.099655 709108.25 188.110245 89140672.0 188.165009 3739194.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344375 PEPMASS=188.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C9H17NOS/c1-3-4-7(2)10-8-5-6-12-9(8)11/h7-8,10H,3-6H2,1-2H3/t7?,8-/m0/s1 INCHIAUX=OKNUMFPRLHWTCP-MQWKRIRWSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344375 SCANS=1348 56.050369 16198870.0 58.44492 573233.375 71.086273 32611454.0 71.092163 790874.0 72.081528 34043440.0 73.011429 3098178.5 75.027107 965301.4375 78.374512 625806.9375 85.599083 588301.0625 89.517754 656530.875 90.013153 663790.4375 90.02626 3045499.0 90.03775 385188992.0 90.049477 2556690.75 92.164238 632738.1875 92.548286 1462347.25 92.553787 1618781.625 100.022018 2390330.75 101.006073 3086758.5 117.073792 1453876.375 118.015129 1883088.5 118.032333 258532448.0 118.086403 26745818.0 125.789642 776591.8125 142.159042 9220904.0 160.115326 110063336.0 160.143234 868123.625 188.110214 154440480.0 188.164795 32733446.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344376 PEPMASS=202.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C11H23NO2/c1-5-7-9(4)12-10(11(13)14)8(3)6-2/h8-10,12H,5-7H2,1-4H3,(H,13,14)/t8-,9?,10-/m0/s1 INCHIAUX=YZCVTFDOCSAYCW-SMILAEQMSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344376 SCANS=1349 50.544319 30195.080078 53.00301 38189.128906 55.055641 16645.484375 56.050129 99732.90625 57.058041 44604.152344 58.06604 19729.171875 67.055122 59701.066406 69.070633 1806879.875 69.078392 13675.661133 70.065811 19950.84375 71.083023 10453.796875 71.086258 544111.1875 72.08168 20287.148438 74.024696 12275.567383 74.097 21359.927734 75.032303 8440.197266 84.081497 14442.03418 85.715942 12884.125 85.991371 12272.657227 86.067871 9871.02832 86.069008 6931.882812 86.072983 33249.601562 86.079788 50438.265625 86.082802 72097.023438 86.086014 270389.65625 86.088173 133466.625 86.096992 39989252.0 86.105591 348692.09375 86.10778 287905.625 86.110962 118519.921875 86.114159 43132.554688 86.11763 53504.355469 86.199966 16249.146484 86.480591 12079.575195 88.112183 5787.72168 88.112991 5984.701172 90.037514 70749.203125 92.551949 9335.910156 97.065002 13470.786133 101.07103 13291.314453 102.091927 9329.743164 104.053207 158583.546875 114.091812 10697.196289 114.128273 62817.414062 115.074707 8586.375977 115.130768 8166.04834 118.032516 22165.478516 132.047806 34382.25 132.06987 8651.364258 132.0811 40301.699219 132.085251 24421.220703 132.101898 7095466.0 132.117966 46766.351562 132.122452 43442.789062 140.143158 23535.291016 143.117859 10711.981445 156.117279 8052.003418 156.133347 7133.693359 156.147751 47770.332031 156.153214 29920.861328 156.174606 7717701.5 156.195251 53936.160156 156.201172 49660.128906 156.224121 8731.811523 157.133331 23626.003906 160.075012 14342.71875 170.09935 11858.985352 174.115402 11249.75 174.13089 326689.125 184.168777 6502.411621 184.304749 4486.208008 202.094254 11115.420898 202.127457 106777.953125 202.140884 97816.625 202.148239 52416.371094 202.179962 16331931.0 202.211014 110588.351562 202.218964 123887.882812 202.230347 44652.941406 202.241226 18030.53125 202.253555 15885.336914 END IONS BEGIN IONS TITLE=CCMSLIB00016344377 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C11H23NO2/c1-5-7-9(4)12-10(11(13)14)8(3)6-2/h8-10,12H,5-7H2,1-4H3,(H,13,14)/t8-,9?,10-/m0/s1 INCHIAUX=YZCVTFDOCSAYCW-SMILAEQMSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344377 SCANS=1350 51.057579 150375.609375 52.159561 136519.921875 56.050449 253905.8125 57.0583 141574.59375 63.994179 127475.226562 69.070686 1212630.125 71.08255 334783.59375 71.086281 5111496.0 86.086197 554215.6875 86.097031 93740696.0 86.101082 1438716.5 86.105423 560264.25 86.107918 558215.0 87.179688 157887.734375 92.548927 572598.125 92.555298 429499.78125 132.101913 51011620.0 132.122345 344002.53125 144.2453 172395.71875 156.174606 28531440.0 202.141159 500414.5 202.180023 88331832.0 202.194595 1450598.25 202.209839 514748.34375 202.219177 592779.75 223.705811 168515.734375 224.392654 153109.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344378 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-10(11(14)15)7-4-5-8-12/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=IYPLHBYXAGAYSD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344378 SCANS=1351 51.470821 6215.052246 54.297199 7430.849121 56.05069 7978.912109 59.881229 6375.187012 70.06591 9527.412109 71.086349 22281.728516 71.982803 67106.921875 75.607697 7741.588379 82.362152 8341.969727 84.081413 1613053.75 85.065353 18203.826172 86.01548 123676.710938 86.097054 37436.101562 88.112648 179762.671875 90.977127 22331.152344 102.091721 22698.255859 112.075546 11841.098633 129.102356 35699.929688 130.049652 14520.103516 130.086304 2448077.5 130.106323 19948.515625 138.052673 8556.412109 147.112442 40794.527344 154.159058 26558.935547 171.184799 10253.256836 172.154037 17331.945312 172.169434 564662.375 176.065598 33944.738281 180.135651 8103.788574 181.169785 13972.180664 181.395462 7889.714355 199.180359 39922.785156 200.164429 108450.625 217.133453 17011.28125 217.190948 3950212.25 217.233322 24177.402344 232.865341 7958.281738 END IONS BEGIN IONS TITLE=CCMSLIB00016344379 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-10(11(14)15)7-4-5-8-12/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=IYPLHBYXAGAYSD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344379 SCANS=1352 54.29694 2276.26001 56.050491 6635.068848 60.206268 2453.06958 67.054947 3608.838379 67.159798 2428.790771 70.065804 33897.964844 70.127098 2376.543213 71.08622 37493.910156 71.982811 9766.624023 72.078552 2218.886719 72.081497 81533.671875 72.084824 2102.703613 73.078667 5727.956543 73.084808 57792.011719 84.044907 10699.671875 84.067917 5128.772461 84.071083 8208.915039 84.08139 1483329.625 85.065353 6733.856445 86.015411 18504.269531 86.096771 16602.925781 88.112587 47988.910156 90.977539 4866.429199 91.326393 2690.09668 92.550537 4742.995605 95.049553 6464.601074 101.107887 7883.453613 102.091858 26852.9375 111.092216 3819.172363 112.07605 41222.15625 113.06015 6785.767578 115.086769 2957.48291 116.070503 15448.827148 118.065392 2399.214844 118.07756 4200.188965 118.086449 196360.4375 118.095047 6985.779785 119.089882 216969.453125 129.102295 361315.09375 130.049927 92209.335938 130.066025 10703.335938 130.086304 1508918.25 130.098129 12430.890625 130.105865 423483.65625 132.143921 2931.086182 140.14325 4661.266602 147.076797 8335.582031 147.112778 65195.804688 147.124084 1936.363037 154.122879 3359.13623 154.146179 3759.84375 154.15892 100489.164062 157.097229 20085.232422 158.100845 55850.640625 158.114532 4912.725098 164.14299 5295.354004 167.154449 13086.967773 171.149033 17128.746094 171.185303 49815.996094 172.169525 10277.405273 175.107635 86114.5625 176.066956 15986.264648 176.111282 266756.59375 181.169815 20880.410156 199.180344 227927.25 200.127228 5969.886719 200.133011 5769.515625 200.164398 583583.5625 217.105972 4098.739258 217.15506 77458.4375 217.190872 1449425.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344380 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-10(11(14)15)7-4-5-8-12/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=IYPLHBYXAGAYSD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344380 SCANS=1353 50.040489 4505.288086 53.89212 4095.306152 59.65715 5354.191406 64.104561 4925.651367 70.06591 1149864.5 71.086258 34766.886719 72.081551 40256.722656 76.262283 4889.736816 82.065598 34690.207031 84.045013 168500.25 84.081398 16459.488281 86.097061 12447.581055 88.040138 7960.223633 88.076393 24684.585938 88.112633 82266.835938 92.552223 11907.373047 97.076736 6387.162109 98.096947 14725.734375 100.112549 9741.413086 101.071388 49319.578125 102.055206 16049.123047 114.102943 63442.980469 114.127876 7678.855957 115.086853 54405.796875 118.065262 5879.770508 122.096863 6669.53418 129.102463 12100.485352 130.049988 1200694.375 130.0578 13384.041016 130.086319 3526958.0 130.106155 23351.671875 130.112045 7588.320801 130.122726 13520.893555 131.821808 5233.328125 140.143265 268779.65625 140.154419 9345.969727 140.292374 5564.621094 144.101364 25732.238281 144.138306 13078.178711 146.116776 6842.875 147.076248 100232.695312 147.11377 5424.346191 147.123962 31840.574219 150.127548 49905.167969 154.122772 65770.1875 158.117157 16778.015625 158.154007 81032.820312 167.154205 515431.125 167.165344 7028.058594 168.138092 11407.172852 171.148956 224723.265625 176.019287 5512.491211 176.132141 6067.26416 185.164688 63943.378906 199.180405 197851.921875 200.127319 99179.835938 200.164429 2073706.625 200.179062 36657.6875 217.155334 742424.5 217.190109 1247690.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344381 PEPMASS=239.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-10(11(14)15)7-4-5-8-12/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=IYPLHBYXAGAYSD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344381 SCANS=1354 59.79213 5439.446777 84.08136 3420.063965 86.086143 2351.034668 92.548882 5397.347656 92.554878 4062.721924 98.021507 10083.538086 99.024933 4073.899658 107.049309 4741.851074 114.488609 2449.972168 116.087936 3008.057861 124.036819 4174.437012 134.057632 5978.751953 141.83815 2071.122559 152.068115 149855.0 169.094727 11665.317383 176.065231 3730.180908 193.167358 24616.927734 197.0896 68799.242188 198.093063 233737.0 203.151321 3240.678467 221.126083 8229.296875 221.161972 35768.082031 222.128693 11256.597656 222.146622 25553.123047 239.094727 3697.744385 239.122284 15707.554688 239.133102 24732.111328 239.172745 2723094.25 239.212448 11457.77832 239.223434 20289.935547 END IONS BEGIN IONS TITLE=CCMSLIB00016344382 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=GDUBXWRVMHJOIW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344382 SCANS=1355 51.470821 6215.052246 54.297199 7430.849121 56.05069 7978.912109 59.881229 6375.187012 70.06591 9527.412109 71.086349 22281.728516 71.982803 67106.921875 75.607697 7741.588379 82.362152 8341.969727 84.081413 1613053.75 85.065353 18203.826172 86.01548 123676.710938 86.097054 37436.101562 88.112648 179762.671875 90.977127 22331.152344 102.091721 22698.255859 112.075546 11841.098633 129.102356 35699.929688 130.049652 14520.103516 130.086304 2448077.5 130.106323 19948.515625 138.052673 8556.412109 147.112442 40794.527344 154.159058 26558.935547 171.184799 10253.256836 172.154037 17331.945312 172.169434 564662.375 176.065598 33944.738281 180.135651 8103.788574 181.169785 13972.180664 181.395462 7889.714355 199.180359 39922.785156 200.164429 108450.625 217.133453 17011.28125 217.190948 3950212.25 217.233322 24177.402344 232.865341 7958.281738 END IONS BEGIN IONS TITLE=CCMSLIB00016344383 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=GDUBXWRVMHJOIW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344383 SCANS=1356 54.29694 2276.26001 56.050491 6635.068848 60.206268 2453.06958 67.054947 3608.838379 67.159798 2428.790771 70.065804 33897.964844 70.127098 2376.543213 71.08622 37493.910156 71.982811 9766.624023 72.078552 2218.886719 72.081497 81533.671875 72.084824 2102.703613 73.078667 5727.956543 73.084808 57792.011719 84.044907 10699.671875 84.067917 5128.772461 84.071083 8208.915039 84.08139 1483329.625 85.065353 6733.856445 86.015411 18504.269531 86.096771 16602.925781 88.112587 47988.910156 90.977539 4866.429199 91.326393 2690.09668 92.550537 4742.995605 95.049553 6464.601074 101.107887 7883.453613 102.091858 26852.9375 111.092216 3819.172363 112.07605 41222.15625 113.06015 6785.767578 115.086769 2957.48291 116.070503 15448.827148 118.065392 2399.214844 118.07756 4200.188965 118.086449 196360.4375 118.095047 6985.779785 119.089882 216969.453125 129.102295 361315.09375 130.049927 92209.335938 130.066025 10703.335938 130.086304 1508918.25 130.098129 12430.890625 130.105865 423483.65625 132.143921 2931.086182 140.14325 4661.266602 147.076797 8335.582031 147.112778 65195.804688 147.124084 1936.363037 154.122879 3359.13623 154.146179 3759.84375 154.15892 100489.164062 157.097229 20085.232422 158.100845 55850.640625 158.114532 4912.725098 164.14299 5295.354004 167.154449 13086.967773 171.149033 17128.746094 171.185303 49815.996094 172.169525 10277.405273 175.107635 86114.5625 176.066956 15986.264648 176.111282 266756.59375 181.169815 20880.410156 199.180344 227927.25 200.127228 5969.886719 200.133011 5769.515625 200.164398 583583.5625 217.105972 4098.739258 217.15506 77458.4375 217.190872 1449425.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344384 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=GDUBXWRVMHJOIW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344384 SCANS=1357 50.040489 4505.288086 53.89212 4095.306152 59.65715 5354.191406 64.104561 4925.651367 70.06591 1149864.5 71.086258 34766.886719 72.081551 40256.722656 76.262283 4889.736816 82.065598 34690.207031 84.045013 168500.25 84.081398 16459.488281 86.097061 12447.581055 88.040138 7960.223633 88.076393 24684.585938 88.112633 82266.835938 92.552223 11907.373047 97.076736 6387.162109 98.096947 14725.734375 100.112549 9741.413086 101.071388 49319.578125 102.055206 16049.123047 114.102943 63442.980469 114.127876 7678.855957 115.086853 54405.796875 118.065262 5879.770508 122.096863 6669.53418 129.102463 12100.485352 130.049988 1200694.375 130.0578 13384.041016 130.086319 3526958.0 130.106155 23351.671875 130.112045 7588.320801 130.122726 13520.893555 131.821808 5233.328125 140.143265 268779.65625 140.154419 9345.969727 140.292374 5564.621094 144.101364 25732.238281 144.138306 13078.178711 146.116776 6842.875 147.076248 100232.695312 147.11377 5424.346191 147.123962 31840.574219 150.127548 49905.167969 154.122772 65770.1875 158.117157 16778.015625 158.154007 81032.820312 167.154205 515431.125 167.165344 7028.058594 168.138092 11407.172852 171.148956 224723.265625 176.019287 5512.491211 176.132141 6067.26416 185.164688 63943.378906 199.180405 197851.921875 200.127319 99179.835938 200.164429 2073706.625 200.179062 36657.6875 217.155334 742424.5 217.190109 1247690.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344385 PEPMASS=239.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-3-6-9(2)13-8-5-4-7-10(12)11(14)15/h9-10,13H,3-8,12H2,1-2H3,(H,14,15) INCHIAUX=GDUBXWRVMHJOIW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344385 SCANS=1358 59.79213 5439.446777 84.08136 3420.063965 86.086143 2351.034668 92.548882 5397.347656 92.554878 4062.721924 98.021507 10083.538086 99.024933 4073.899658 107.049309 4741.851074 114.488609 2449.972168 116.087936 3008.057861 124.036819 4174.437012 134.057632 5978.751953 141.83815 2071.122559 152.068115 149855.0 169.094727 11665.317383 176.065231 3730.180908 193.167358 24616.927734 197.0896 68799.242188 198.093063 233737.0 203.151321 3240.678467 221.126083 8229.296875 221.161972 35768.082031 222.128693 11256.597656 222.146622 25553.123047 239.094727 3697.744385 239.122284 15707.554688 239.133102 24732.111328 239.172745 2723094.25 239.212448 11457.77832 239.223434 20289.935547 END IONS BEGIN IONS TITLE=CCMSLIB00016344386 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-4-5-8(2)11-9(10(12)13)6-7-14-3/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8?,9-/m0/s1 INCHIAUX=CYFQSQDREUFWAV-GKAPJAKFSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344386 SCANS=1359 51.228909 284901.96875 56.050369 4039080.25 71.082527 506889.53125 71.086288 6884581.0 73.007874 337361.5 73.011208 2011231.625 75.027153 387920.375 79.923347 306987.09375 88.040314 488288.40625 88.112862 314138.78125 90.03775 116938072.0 90.052803 390939.875 92.550209 670983.1875 92.603897 295877.4375 100.021988 32076198.0 100.027077 499968.3125 116.070976 2183823.25 117.073433 953414.125 118.032333 52169752.0 132.047775 58683684.0 133.031891 4190183.0 150.058289 79574928.0 160.101639 692577.3125 160.115341 27308336.0 170.099609 3755207.25 188.109924 894231.0 188.538818 384966.65625 196.523483 338306.78125 202.125687 972333.75 203.109756 405588.9375 220.136368 187572304.0 220.180466 1426556.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344387 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-4-5-8(2)11-9(10(12)13)6-7-14-3/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8?,9-/m0/s1 INCHIAUX=CYFQSQDREUFWAV-GKAPJAKFSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344387 SCANS=1360 55.03339 299320.125 56.050362 5428338.5 61.01133 2221953.75 61.01395 198080.921875 71.08625 4142026.75 71.089813 365401.84375 74.019852 190202.03125 74.060837 447580.78125 74.85054 189940.6875 75.026878 211376.84375 84.044983 288025.1875 85.028877 300023.5625 87.02681 1962523.5 88.77932 191248.1875 92.552567 771017.5625 102.048477 265464.65625 102.055351 6770184.5 104.053223 59043700.0 105.001099 288972.125 105.037529 446958.375 126.127831 2063316.0 132.474106 241780.28125 133.011139 808547.3125 133.031769 106421704.0 150.033478 595418.75 150.058273 76066600.0 172.133057 2026231.0 174.131012 17430770.0 220.091736 951074.4375 220.102432 624946.3125 220.136368 124508920.0 220.18042 815627.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344388 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-3-5-8(2)12-9(10(13)14)6-4-7-11/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=AGBAJGKDFDIISF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344388 SCANS=1361 58.065971 22778.041016 70.06588 1725822.25 71.086273 92203.671875 71.351044 7056.900391 72.081413 12812.125977 81.750549 7791.344727 87.092247 21079.072266 88.076286 20046.867188 88.112648 284866.5 92.552231 45710.894531 97.076553 55623.667969 98.060287 10218.751953 115.086838 1558313.5 116.054123 14931.038086 116.070824 2917209.25 116.087639 13078.807617 140.143265 367120.0 140.154449 16957.683594 143.903168 8082.450195 144.101395 9631.248047 148.204575 8341.864258 157.169601 30834.574219 158.331497 8287.52832 162.050003 1214614.375 185.164703 2212492.5 186.148697 4445255.5 186.182571 29931.076172 194.202835 7571.166992 203.140427 17795.787109 203.175217 1203289.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344389 PEPMASS=225.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-3-5-8(2)12-9(10(13)14)6-4-7-11/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=AGBAJGKDFDIISF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344389 SCANS=1362 50.58902 7215.214355 72.729279 5627.527832 92.554359 18028.248047 110.225754 6688.474609 127.730133 6977.947754 136.060715 8500.791992 138.052444 1661907.875 140.143768 9354.520508 155.078506 7837.477539 159.744141 7398.952148 162.036392 8288.119141 162.050064 326685.90625 162.125397 60043.175781 162.769394 7324.813477 179.152145 26411.244141 207.146759 319156.3125 208.115585 16683.138672 208.1306 783722.0625 225.098877 11185.458984 225.111664 21714.066406 225.121323 37859.734375 225.157074 3957512.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344390 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-3-5-8(2)12-7-4-6-9(11)10(13)14/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=XMVVCUYPBNLLOL-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344390 SCANS=1363 58.065971 22778.041016 70.06588 1725822.25 71.086273 92203.671875 71.351044 7056.900391 72.081413 12812.125977 81.750549 7791.344727 87.092247 21079.072266 88.076286 20046.867188 88.112648 284866.5 92.552231 45710.894531 97.076553 55623.667969 98.060287 10218.751953 115.086838 1558313.5 116.054123 14931.038086 116.070824 2917209.25 116.087639 13078.807617 140.143265 367120.0 140.154449 16957.683594 143.903168 8082.450195 144.101395 9631.248047 148.204575 8341.864258 157.169601 30834.574219 158.331497 8287.52832 162.050003 1214614.375 185.164703 2212492.5 186.148697 4445255.5 186.182571 29931.076172 194.202835 7571.166992 203.140427 17795.787109 203.175217 1203289.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344391 PEPMASS=225.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-3-5-8(2)12-7-4-6-9(11)10(13)14/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=XMVVCUYPBNLLOL-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344391 SCANS=1364 50.58902 7215.214355 72.729279 5627.527832 92.554359 18028.248047 110.225754 6688.474609 127.730133 6977.947754 136.060715 8500.791992 138.052444 1661907.875 140.143768 9354.520508 155.078506 7837.477539 159.744141 7398.952148 162.036392 8288.119141 162.050064 326685.90625 162.125397 60043.175781 162.769394 7324.813477 179.152145 26411.244141 207.146759 319156.3125 208.115585 16683.138672 208.1306 783722.0625 225.098877 11185.458984 225.111664 21714.066406 225.121323 37859.734375 225.157074 3957512.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344392 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-3-7-11(2)15-13(14(16)17)10-12-8-5-4-6-9-12/h4-6,8-9,11,13,15H,3,7,10H2,1-2H3,(H,16,17) INCHIAUX=PFHUHLMLHQQVQJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344392 SCANS=1365 70.788437 120553.953125 71.086304 1893765.625 77.039597 200563.125 80.014397 125803.390625 80.669456 135384.234375 87.031212 144456.59375 91.055107 299420.5625 92.551933 261793.09375 103.054489 1201734.0 107.049362 881753.1875 120.062927 547271.875 120.08094 98140304.0 131.049149 4870865.5 144.101959 193919.140625 148.075409 269161.875 149.059738 4953445.0 166.086121 47522636.0 166.115295 384682.15625 190.158829 10332064.0 193.609741 147550.359375 236.1642 54580100.0 236.213531 419612.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016344393 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-3-7-11(2)15-13(14(16)17)10-12-8-5-4-6-9-12/h4-6,8-9,11,13,15H,3,7,10H2,1-2H3,(H,16,17) INCHIAUX=PFHUHLMLHQQVQJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344393 SCANS=1366 60.888329 34934.632812 61.86869 27884.832031 69.802872 28604.851562 71.086327 390165.6875 73.808144 28436.798828 77.039436 34147.304688 92.552582 76239.507812 103.054604 229789.796875 104.377853 29657.84375 107.049568 198449.625 109.923607 25940.361328 110.120201 31481.873047 120.063332 107073.171875 120.081001 19874302.0 120.099213 138418.953125 121.447006 39360.121094 121.640297 33692.992188 131.049255 1014506.4375 135.55513 32666.787109 144.101868 51411.402344 148.075699 73719.046875 149.059723 1092071.5 166.086212 9973226.0 166.114227 50782.492188 190.14119 59018.578125 190.158997 2160997.25 223.524307 35815.324219 236.114731 83937.101562 236.164322 11792708.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344394 PEPMASS=258.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-3-7-11(2)15-13(14(16)17)10-12-8-5-4-6-9-12/h4-6,8-9,11,13,15H,3,7,10H2,1-2H3,(H,16,17) INCHIAUX=PFHUHLMLHQQVQJ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344394 SCANS=1367 54.507759 1635.479126 64.536041 3388.3125 90.037277 2519.032471 92.548973 4686.226074 92.554771 5058.054199 94.464622 2076.61084 95.085426 1903.781494 100.112167 2201.909668 102.055389 3461.926758 128.070435 4103.634766 142.062668 6080.578613 143.046417 5503.657227 144.981277 2233.089355 161.103622 5333.676758 166.083633 7228.1875 167.091446 4031.817383 170.017975 4439.891113 188.067978 10287.162109 194.115005 13759.964844 212.140198 3923.591309 223.13176 2124.357666 226.251099 2534.074219 226.597443 2303.281006 240.135635 11060.082031 249.59967 2190.062012 258.116302 18898.878906 258.124298 18701.072266 258.146179 1119837.0 258.203857 10007.136719 258.246155 3998.507568 258.279633 13188.129883 276.156952 4133.25293 END IONS BEGIN IONS TITLE=CCMSLIB00016344395 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C10H19NO2/c1-3-5-8(2)11-7-4-6-9(11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13) INCHIAUX=WTBOEFPDDZKJPI-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344395 SCANS=1368 70.065857 105852808.0 71.08625 13275104.0 92.547203 1445431.25 92.553581 4596215.5 104.137703 643742.75 116.064423 3313904.75 116.070801 227578800.0 121.236122 778777.1875 139.825073 747593.875 140.14325 50798372.0 140.154449 1321061.125 151.657227 776176.5625 174.311768 751908.5625 186.113831 5228128.5 186.148682 723621120.0 186.183319 4290647.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344396 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C10H19NO2/c1-3-5-8(2)11-7-4-6-9(11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13) INCHIAUX=WTBOEFPDDZKJPI-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344396 SCANS=1369 57.887131 240452.484375 68.931679 253844.34375 70.065857 58886020.0 71.08622 7359768.0 76.686073 239153.359375 79.04657 250906.609375 92.552612 659267.1875 114.055717 837710.875 116.054253 723678.375 116.057541 725618.75 116.070793 121513456.0 120.560722 308909.15625 140.131836 501825.375 140.143188 28372594.0 152.116882 278646.0 152.66626 309181.125 152.933273 279582.6875 186.114014 2452933.75 186.121719 1943931.625 186.148682 360121216.0 186.17627 1977840.375 186.183594 2163720.0 186.213318 539405.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344397 PEPMASS=208.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C10H19NO2/c1-3-5-8(2)11-7-4-6-9(11)10(12)13/h8-9H,3-7H2,1-2H3,(H,12,13) INCHIAUX=WTBOEFPDDZKJPI-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344397 SCANS=1370 52.031929 17071.361328 54.951271 11658.352539 57.80526 14642.357422 72.88121 13295.861328 84.274071 13605.125 90.582047 18928.697266 91.054787 315649.59375 92.549271 43437.546875 92.555 30689.029297 138.052475 50498.5 140.14325 139761.5625 162.125168 827163.75 180.135239 41399.726562 180.574097 19944.541016 203.151886 18396.503906 208.08963 79756.695312 208.098618 68107.507812 208.13063 13038537.0 208.163422 66364.351562 208.171921 98469.914062 226.141434 30326.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016344398 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CO)C(=O)O INCHI=InChI=1S/C8H17NO3/c1-3-4-6(2)9-7(5-10)8(11)12/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=NNHKPRNVWBIMJU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344398 SCANS=1371 52.17664 1457.898438 60.045261 279561.25 71.086304 63661.953125 77.980873 1746.848511 88.039886 114603.101562 89.042442 8749.040039 92.55027 4274.591797 102.055252 5217.40918 106.035057 5141.107422 106.050232 716836.75 106.064987 4741.628418 112.112267 2513.225342 118.068581 10115.80957 130.105957 3486.813232 130.12262 38825.464844 132.079803 2148.475342 140.106857 2384.686768 146.080627 3049.797607 158.117462 32583.189453 158.130219 1856.87793 169.500809 1832.649048 176.072144 3723.431885 176.095215 2625.026123 176.128052 432561.0 176.143204 14426.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016344399 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C9H19NO3/c1-4-5-6(2)10-8(7(3)11)9(12)13/h6-8,10-11H,4-5H2,1-3H3,(H,12,13) INCHIAUX=RTHXYJNAYRNOBS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344399 SCANS=1372 51.93755 9497.600586 56.047642 23742.275391 56.050369 381198.03125 65.165489 9256.232422 71.083069 11044.84082 71.086281 727020.75 72.081444 71066.078125 72.089752 20655.449219 73.085167 30123.728516 73.093033 13398.882812 74.057419 24865.84375 74.060783 1696898.25 75.00724 37033.734375 77.363617 11104.666016 82.265747 10950.285156 84.045021 39855.226562 85.011131 23160.796875 88.112793 13221.423828 89.618347 10086.428711 90.037781 468172.4375 90.043541 17191.650391 91.036217 34631.152344 91.041267 232102.71875 92.021637 42323.863281 92.033539 5794009.0 92.04351 48536.695312 92.045013 44773.996094 92.54866 19260.394531 92.553574 24126.386719 99.640457 12872.595703 102.017868 33337.582031 102.030731 22729.248047 102.037567 489525.59375 102.043716 13004.818359 102.055367 2128256.25 102.091988 12779.915039 103.001923 42992.414062 118.032249 105447.773438 118.086349 19123.556641 119.036217 187159.171875 119.069092 23189.123047 119.090279 28060.091797 120.02813 3895283.5 120.036293 221835.375 120.065697 3513412.0 120.080238 82912.171875 120.090157 35667.363281 123.292877 14902.541016 142.159119 16026.570312 144.048233 16663.341797 144.1017 14711.489258 144.138214 204775.1875 144.165466 23152.552734 146.117661 25823.640625 154.12233 14134.691406 160.115784 65497.488281 161.118744 30158.96875 162.110977 1624356.125 162.12146 83867.375 172.094086 21748.904297 172.097488 19939.107422 172.115143 877410.1875 172.132706 461982.0 172.146225 11230.525391 190.051163 12833.313477 190.105515 2531489.5 190.143509 3137571.5 190.157852 45389.699219 190.16835 133068.859375 208.414444 13593.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016344400 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C9H19NO3/c1-4-5-6(2)10-8(7(3)11)9(12)13/h6-8,10-11H,4-5H2,1-3H3,(H,12,13) INCHIAUX=RTHXYJNAYRNOBS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344400 SCANS=1373 51.084888 1557.761475 53.4939 1499.573364 56.050362 72245.875 56.053051 4626.196289 57.034409 2307.764893 57.941841 1833.578247 65.113426 2059.216064 69.059067 1903.190552 70.066383 1977.896851 71.086273 96749.664062 71.090263 4227.678711 72.081612 4486.563965 72.992264 1987.973877 73.085007 2346.290039 74.060768 624389.0625 77.614708 1926.428467 79.069229 1877.047729 81.949547 2143.092041 84.044998 14508.863281 92.033508 19959.267578 92.549881 9948.873047 102.037498 2711.486328 102.055359 720023.8125 102.068993 3545.067871 116.052971 9790.702148 118.086349 4425.863281 119.089989 5884.744629 119.168854 2043.38562 120.027939 14892.388672 120.042397 3753.019043 120.065697 1219009.5 120.079948 15333.772461 126.127487 3311.243408 130.098007 2271.352783 144.047791 9273.217773 144.102158 7046.850586 144.138199 80043.875 146.117416 8445.709961 154.122772 5743.661621 162.058151 7929.164062 162.110886 5189.553711 172.133011 171431.421875 190.053146 4297.38623 190.072952 1908.978027 190.10675 13080.549805 190.115067 5601.213379 190.143631 1130132.125 190.15715 26901.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016344401 PEPMASS=212.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C9H19NO3/c1-4-5-6(2)10-8(7(3)11)9(12)13/h6-8,10-11H,4-5H2,1-3H3,(H,12,13) INCHIAUX=RTHXYJNAYRNOBS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344401 SCANS=1374 60.980579 8639.329102 64.626572 8397.387695 76.040039 41264.878906 92.549248 17015.5 92.554283 14382.266602 97.014061 38109.480469 98.021713 19344.861328 103.006859 11407.885742 122.094673 15796.59668 138.125046 89882.734375 146.117462 140772.1875 150.088882 1176296.125 168.09938 2226290.25 168.13562 112407.945312 186.110565 20960.787109 194.115112 680217.5625 194.133362 24807.621094 212.083481 16265.006836 212.125473 1812474.25 212.170044 15728.706055 212.237015 14945.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016344402 PEPMASS=275.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H22N2O2/c1-3-6-11(2)18-15(16(19)20)9-12-10-17-14-8-5-4-7-13(12)14/h4-5,7-8,10-11,15,17-18H,3,6,9H2,1-2H3,(H,19,20) INCHIAUX=MPTFZOOBHGLOAG-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344402 SCANS=1375 66.078949 79753.648438 70.065903 242013.265625 71.069489 118282.015625 71.086304 1143197.875 74.024399 4899330.5 74.028633 221418.796875 77.039726 118018.84375 88.112587 1070569.75 92.550987 615217.0625 97.006737 90729.773438 98.561737 85905.132812 102.055359 4770141.0 114.242767 96605.203125 115.05407 162972.171875 115.403633 95382.898438 116.070717 214866.078125 117.057793 256601.03125 118.065361 1655893.125 118.073593 184474.296875 130.050385 207274.15625 130.065567 182117.65625 132.060272 269381.96875 132.080795 44816924.0 142.065109 267009.5625 143.072937 344336.90625 144.044418 223000.96875 144.071106 135126.90625 144.081985 4116030.75 144.101837 33985512.0 146.059921 24177616.0 146.117691 168604.625 159.091522 972801.3125 160.075638 355408.4375 170.05986 1519169.0 186.148758 297768.0 187.152634 723456.6875 188.035385 516863.96875 188.042389 314942.78125 188.070465 65883540.0 188.105484 451266.84375 188.154388 996597.25 205.096909 506094.6875 216.138428 138420.921875 217.154556 678037.625 229.169235 1386902.75 257.249359 165588.703125 258.149689 498549.96875 275.113708 136786.03125 275.175049 24125540.0 275.258606 401979.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344403 PEPMASS=275.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H22N2O2/c1-3-6-11(2)18-15(16(19)20)9-12-10-17-14-8-5-4-7-13(12)14/h4-5,7-8,10-11,15,17-18H,3,6,9H2,1-2H3,(H,19,20) INCHIAUX=MPTFZOOBHGLOAG-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344403 SCANS=1376 57.61409 18598.570312 71.086273 244652.984375 73.490967 19062.201172 74.024368 1181668.5 74.028618 46355.398438 88.112534 193782.671875 89.039352 21578.029297 92.550583 31620.265625 102.055328 1207607.875 102.060364 20132.740234 110.360291 25275.720703 115.054413 24536.482422 117.057587 50041.679688 118.065323 372736.71875 124.157898 22600.716797 130.065277 76495.273438 132.060303 57211.015625 132.08078 9768588.0 142.064926 57886.917969 143.073227 55936.769531 144.044373 38427.085938 144.072128 27048.859375 144.08165 1050630.625 144.101822 7294267.0 146.059921 5762672.5 159.091766 235400.8125 160.075623 69484.75 170.059799 347000.15625 188.035355 110614.5625 188.04216 67935.328125 188.070435 14138900.0 188.10553 105461.953125 205.097275 87253.046875 223.49353 25171.621094 229.170059 306416.78125 258.147949 131534.921875 275.175079 5143964.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344404 PEPMASS=297.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H22N2O2/c1-3-6-11(2)18-15(16(19)20)9-12-10-17-14-8-5-4-7-13(12)14/h4-5,7-8,10-11,15,17-18H,3,6,9H2,1-2H3,(H,19,20) INCHIAUX=MPTFZOOBHGLOAG-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344404 SCANS=1377 50.928871 41930.960938 66.723328 49651.722656 77.906288 54902.308594 79.562233 47157.605469 83.555138 50927.667969 92.548607 211664.09375 92.555138 187429.046875 99.878487 55806.667969 110.093987 131429.140625 117.94088 53161.980469 122.09417 4367478.5 140.104263 355952.09375 166.054764 204502.4375 166.083725 32198382.0 166.106232 145513.0625 166.112991 207308.59375 167.091583 145074.15625 181.073242 75911.617188 182.04509 74292.640625 182.057465 4198833.0 184.094238 190356.34375 207.110001 104355.203125 210.052246 3707170.5 227.079636 99101.945312 229.169205 66287.039062 233.729568 57580.921875 251.15155 67705.414062 260.605957 52506.554688 279.145752 415812.46875 297.156891 27231748.0 297.226685 203399.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016344405 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-3-4-10(2)15-13(14(17)18)9-11-5-7-12(16)8-6-11/h5-8,10,13,15-16H,3-4,9H2,1-2H3,(H,17,18) INCHIAUX=UTZCCDOFMGTELH-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344405 SCANS=1378 55.57613 30159.679688 68.946449 32595.957031 71.082626 39185.5625 71.086243 553001.9375 74.252853 33372.292969 77.899567 38466.546875 88.11264 525853.125 91.054703 194752.40625 91.16964 40252.777344 92.553177 71405.234375 95.049599 86584.820312 103.054733 43087.394531 107.049591 59715.765625 111.8694 31414.005859 116.070824 88349.328125 119.049294 1796612.5 121.064873 176939.734375 123.044182 3765323.75 123.05336 89748.21875 136.075638 15074587.0 137.059479 63580.25 147.043976 3526905.75 149.67572 41241.164062 165.025284 155359.4375 165.05452 22064778.0 165.083054 109359.234375 182.081055 8939485.0 189.126755 41750.398438 193.122635 62105.066406 206.153763 3392565.0 221.268845 34427.441406 235.132141 165274.4375 252.159103 19342736.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344406 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-3-4-10(2)15-13(14(17)18)9-11-5-7-12(16)8-6-11/h5-8,10,13,15-16H,3-4,9H2,1-2H3,(H,17,18) INCHIAUX=UTZCCDOFMGTELH-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344406 SCANS=1379 51.02422 3438.388672 55.019051 4845.65918 63.038811 9331.664062 65.039627 4495.311035 71.086258 163517.890625 71.0895 3202.697754 71.906639 3093.334229 74.025101 3072.264893 77.039589 8199.048828 82.088417 2825.297852 88.11261 155132.875 91.054573 64691.046875 91.229767 3359.364746 92.551376 5172.795898 95.049454 32531.181641 100.561089 3394.023682 103.054527 14501.956055 105.06987 3455.879883 107.048958 20006.371094 109.065163 4203.057129 119.049301 612611.1875 120.081093 38055.464844 120.255829 3407.986328 121.064903 55234.304688 123.044159 1280084.875 123.062752 9176.642578 135.309906 3711.513428 136.029068 4761.936523 136.04245 6743.732422 136.047424 10785.439453 136.054123 24805.544922 136.058746 27152.802734 136.075623 4558991.5 136.092911 22435.84375 136.097412 30786.091797 136.116348 4954.704102 136.84697 3760.266846 137.059402 21226.84375 147.043915 1136162.5 164.031998 4026.454346 164.070099 7898.546875 164.10704 4787.988281 164.909714 3752.361572 165.016861 15548.770508 165.025772 36303.941406 165.031906 37327.132812 165.054535 6221700.0 165.084 42005.398438 165.108459 4833.41748 165.115158 4449.157715 166.086716 14349.743164 182.047928 16762.962891 182.054962 14746.0 182.081039 2403240.75 182.115067 15436.450195 188.14296 36444.152344 189.127182 6285.374023 192.101288 9660.959961 193.122238 22592.904297 194.164978 4288.441406 206.153687 960973.75 217.122772 5639.519531 234.148514 28280.964844 235.132568 39835.28125 252.104446 27491.027344 252.159119 4869733.0 252.214371 32454.654297 252.262039 6207.97998 END IONS BEGIN IONS TITLE=CCMSLIB00016344407 PEPMASS=274.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-3-4-10(2)15-13(14(17)18)9-11-5-7-12(16)8-6-11/h5-8,10,13,15-16H,3-4,9H2,1-2H3,(H,17,18) INCHIAUX=UTZCCDOFMGTELH-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344407 SCANS=1380 57.75404 16514.216797 70.065918 341486.625 71.069221 143730.6875 71.08622 29712.126953 71.983101 18833.765625 72.08139 33836.019531 92.549294 85988.382812 92.555649 28309.697266 100.633453 18670.607422 116.070862 920770.9375 117.066856 32858.699219 117.074257 393622.1875 140.143494 138572.5625 140.152725 18507.146484 141.146896 199893.0625 142.15892 60953.886719 143.162766 121393.570312 151.882248 19527.863281 158.153305 19416.234375 159.041656 48286.179688 159.157684 34653.988281 167.09166 27231.808594 185.164673 36574.832031 186.148819 1822705.25 186.16713 61746.53125 187.152237 3483649.75 192.989471 20858.154297 201.168182 28051.308594 204.062866 46443.570312 206.056122 29047.154297 206.15593 20775.158203 228.135605 25768.681641 256.13028 63708.914062 256.246155 312060.09375 274.141052 5780352.5 274.204437 32228.578125 274.2565 1338487.25 274.287964 25244.017578 279.849121 19429.255859 END IONS BEGIN IONS TITLE=CCMSLIB00016344408 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C10H21NO2/c1-5-6-8(4)11-9(7(2)3)10(12)13/h7-9,11H,5-6H2,1-4H3,(H,12,13) INCHIAUX=ANDWHWBMRGQPFV-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344408 SCANS=1381 55.05513 402308.1875 56.050369 9623357.0 56.05254 144892.0625 63.164249 184088.984375 63.315441 182269.09375 70.065948 279650.9375 71.08062 297823.8125 71.08197 239165.1875 71.086281 21427794.0 72.08152 25390678.0 72.08567 543201.1875 73.011383 2840199.0 75.027107 661853.4375 90.015984 371008.34375 90.02285 502471.21875 90.026123 1868567.5 90.028397 1327304.875 90.037773 264603232.0 90.047012 1473490.125 90.049469 2194782.5 90.052689 798360.6875 90.062462 411400.21875 91.266098 205550.109375 92.551376 535793.25 97.257149 174193.140625 100.022057 2182357.0 101.005943 2501359.0 117.073708 1321130.125 118.005203 320357.90625 118.01487 1083775.875 118.032341 178110784.0 118.045822 932262.0 118.049927 1192518.875 118.068817 301968.46875 118.077583 617467.9375 118.086403 20116774.0 126.127823 265847.34375 142.159119 7884597.0 143.088577 361625.40625 146.060028 639962.125 149.456696 227955.390625 160.115341 75971448.0 167.55545 236062.28125 170.099548 956827.5 181.19165 213440.765625 188.074478 892549.6875 188.110245 113392096.0 188.16507 24465472.0 189.282806 226835.15625 195.576813 228780.015625 203.287888 193122.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344409 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C10H21NO2/c1-5-6-8(4)11-9(7(2)3)10(12)13/h7-9,11H,5-6H2,1-4H3,(H,12,13) INCHIAUX=ANDWHWBMRGQPFV-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch1_P1_E7.mzML:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344409 SCANS=1382 55.055038 2685876.25 60.79776 409027.75 67.255898 425202.6875 71.086288 17887112.0 72.08152 177659152.0 72.08989 1471167.0 75.768044 543853.75 86.097038 1411825.5 92.551826 1518037.625 106.550507 494879.1875 108.617912 522079.34375 118.086449 153730384.0 134.33252 626737.4375 142.158997 60100476.0 142.175064 736856.4375 157.334198 589915.5625 188.164368 222980976.0 188.199036 1354010.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344410 PEPMASS=256.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H17NO5/c1-7(12(15)16)13-6-8-4-9(17-2)11(14)10(5-8)18-3/h4-5,7,13-14H,6H2,1-3H3,(H,15,16) INCHIAUX=LCZGIXPKYYSZML-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344410 SCANS=1383 51.42458 1688.875732 52.866051 1654.207275 61.779072 1946.467651 68.061249 2014.616333 73.732452 2097.570312 78.04689 2813.911377 83.002388 2665.72583 84.903053 2265.459229 89.059761 2282.192383 90.055527 29550.839844 92.552673 12477.173828 95.985863 2250.835693 101.466881 2112.274414 104.053223 2215.773438 106.041817 2110.778076 107.04921 6755.074707 118.032181 3135.164795 121.064819 16859.939453 123.043983 20105.992188 124.051987 8705.087891 130.085983 2972.208984 133.085876 3308.499268 137.059586 2541.95166 150.057938 17070.376953 151.038574 3516.990723 152.046799 8898.520508 167.014755 2944.613525 167.040649 13241.676758 167.070114 2209093.75 167.09285 11188.848633 167.09967 14455.202148 167.133102 2784.595215 168.073318 3313.63623 184.071503 2716.156982 197.548462 2412.58667 209.100067 13763.80957 210.221512 8646.974609 226.072296 2423.743408 228.178284 2747.801025 239.147659 3304.405762 256.170349 4894.660156 256.226257 32924.335938 256.264343 5661.680664 256.299438 46109.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016344411 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H17NO5/c1-7(12(15)16)13-6-8-4-9(17-2)11(14)10(5-8)18-3/h4-5,7,13-14H,6H2,1-3H3,(H,15,16) INCHIAUX=LCZGIXPKYYSZML-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344411 SCANS=1384 53.039669 6814.763672 61.010368 6893.871094 64.032043 11879.595703 65.197449 6999.488281 65.518066 6071.754395 68.769569 6191.876953 70.380043 6273.181152 71.982628 12883.631836 78.046913 50113.640625 79.054947 21304.513672 85.018837 45173.414062 86.938629 6344.841309 90.055489 190547.484375 90.977119 8006.237305 92.026443 10609.099609 92.553978 19863.792969 93.682549 6925.633301 95.049568 17358.779297 98.251228 6602.532227 105.034012 8571.260742 106.041283 36961.992188 107.049217 15248.299805 109.028671 9311.295898 121.027344 7782.024414 122.036613 24794.115234 123.037216 5346.999512 123.044037 250006.1875 124.051987 95986.132812 134.036301 26563.708984 135.044373 8174.835938 137.059616 26455.767578 151.038651 54527.921875 152.046814 120918.007812 166.027283 18480.804688 167.000031 10199.40918 167.015366 24676.726562 167.02356 33818.789062 167.032043 65377.820312 167.040802 173614.875 167.046707 160651.59375 167.07016 25869644.0 167.092957 119816.203125 167.099884 184184.3125 167.108124 61501.761719 167.116455 26630.658203 167.125305 10305.618164 167.13327 28856.425781 168.041245 11683.180664 168.123047 16609.613281 256.299011 7561.233887 END IONS BEGIN IONS TITLE=CCMSLIB00016344412 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H17NO5/c1-7(12(15)16)13-6-8-4-9(17-2)11(14)10(5-8)18-3/h4-5,7,13-14H,6H2,1-3H3,(H,15,16) INCHIAUX=LCZGIXPKYYSZML-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344412 SCANS=1385 56.910511 1649.227905 59.946209 1662.509399 67.055 16206.445312 71.139122 1989.100098 81.070488 17523.759766 84.311127 1756.346436 89.060051 1907.342285 90.055252 9235.398438 91.054733 93900.296875 92.550568 4078.17749 95.08596 19894.394531 104.052948 4688.072754 107.0494 13068.866211 107.277573 2127.059082 120.065742 6741.937988 121.064819 24166.330078 123.043983 7921.197266 124.051842 2672.777344 133.031769 5655.513672 133.085464 2228.279053 137.058838 3939.053223 137.132263 7670.318848 150.058212 32805.566406 151.282501 2068.533936 152.046707 4515.753418 155.106293 1888.508789 158.021362 2590.008545 159.559433 2688.09375 167.041016 7242.279785 167.070099 1136294.75 167.108704 3334.870605 193.101089 6471.787598 210.127716 24641.181641 215.254898 2312.975586 241.92749 2082.643066 256.101654 6223.767578 256.132263 41888.988281 256.170593 3159.439941 256.193665 3179.876953 256.226562 12385.467773 256.26416 7091.89502 256.299408 45987.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016344413 PEPMASS=278.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H17NO5/c1-7(12(15)16)13-6-8-4-9(17-2)11(14)10(5-8)18-3/h4-5,7,13-14H,6H2,1-3H3,(H,15,16) INCHIAUX=LCZGIXPKYYSZML-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344413 SCANS=1386 52.51186 3507.316406 54.674419 2253.259277 56.189739 2333.692139 64.078644 2330.480469 71.98275 24646.597656 75.009842 2815.322021 79.469299 2412.560059 85.018997 55757.921875 86.015411 31880.621094 90.977074 15604.860352 92.54776 5813.626953 92.554047 11287.279297 99.089989 2804.527588 107.687813 2483.076172 110.021156 4316.889648 112.037086 49716.324219 139.747711 2804.43042 152.047028 5126.333008 167.070084 1244801.125 167.098755 6551.446777 170.149567 3121.63501 189.016769 4830.493164 189.051971 895111.6875 206.077133 4949.941895 207.062119 9648.900391 210.008804 10257.080078 210.049866 1922070.125 210.081772 9474.510742 210.09169 13479.011719 216.100189 5991.16748 228.06134 4697.810547 230.077774 8142.166504 251.075638 5316.516602 260.087982 5389.144531 278.053467 4325.61084 278.068359 5504.772461 278.099548 193500.0625 278.209351 6739.311035 278.247253 3596.947754 END IONS BEGIN IONS TITLE=CCMSLIB00016344414 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC(N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N4O5/c1-23-11-6-9(7-12(24-2)13(11)20)8-19-15(17)18-5-3-4-10(16)14(21)22/h6-7,10,20H,3-5,8,16H2,1-2H3,(H,21,22)(H3,17,18,19) INCHIAUX=DKIWFLUWIOGIRF-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344414 SCANS=1387 60.053478 559733.0 60.05645 9844494.0 60.059368 235522.234375 70.065826 6459531.5 70.768723 276475.625 72.081444 924664.8125 72.123329 331715.46875 79.300377 226841.921875 82.871407 270835.15625 86.588371 254474.0 87.0793 285418.84375 88.473907 254006.890625 90.717796 267639.78125 92.550102 1218632.125 94.041237 260657.265625 105.160858 252345.53125 112.087189 2911251.5 114.102524 1919564.75 115.086617 815486.0625 116.07077 25007680.0 116.077637 369234.25 123.043617 601845.9375 130.097397 9857372.0 131.129181 1905106.875 133.096588 373168.6875 152.046799 591202.4375 157.108337 7012293.5 158.092194 18723046.0 158.105728 505746.90625 165.005997 273219.3125 167.04068 1586357.625 167.070068 258811152.0 167.092926 1531966.5 167.09967 1732814.875 174.110886 1577859.5 175.078018 688056.5 175.087112 1730930.875 175.093521 1110585.625 175.118713 245380800.0 175.14389 1568036.75 175.150146 1823075.375 175.159225 516764.0625 179.415207 305709.90625 199.172729 274566.5 323.170746 549052.8125 341.181305 75178152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344415 PEPMASS=363.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC(N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N4O5/c1-23-11-6-9(7-12(24-2)13(11)20)8-19-15(17)18-5-3-4-10(16)14(21)22/h6-7,10,20H,3-5,8,16H2,1-2H3,(H,21,22)(H3,17,18,19) INCHIAUX=DKIWFLUWIOGIRF-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344415 SCANS=1388 67.237717 32334.558594 67.463448 30686.099609 72.65107 31435.458984 82.038063 48838.007812 84.277191 34684.703125 87.967079 31372.417969 90.972603 34120.050781 90.977112 3769706.5 92.55352 119858.101562 136.037277 49193.425781 137.060272 37510.207031 137.06839 2162127.25 138.043793 47717.960938 138.052368 2720698.75 152.079208 75422.140625 155.079132 65652.367188 158.953247 58726.742188 158.963882 3792760.25 162.049973 38427.128906 162.063629 1209693.125 163.047623 94209.65625 167.070084 6211472.5 179.057693 118505.015625 179.090073 15153794.0 180.07402 3592867.25 189.016876 97209.984375 189.051956 10749621.0 197.063126 192474.953125 197.070541 142514.1875 197.100677 23782276.0 197.138336 147185.84375 207.062195 153100.859375 226.951004 1376937.75 230.076462 55796.070312 258.056244 39631.585938 301.165466 44297.578125 303.13092 744419.8125 304.113434 249765.8125 345.152679 634996.1875 346.136749 54578.460938 363.162567 369107.34375 378.204071 41010.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344416 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCNC(=N)N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N4O5/c1-23-11-6-9(7-12(24-2)13(11)20)8-19-10(14(21)22)4-3-5-18-15(16)17/h6-7,10,19-20H,3-5,8H2,1-2H3,(H,21,22)(H4,16,17,18) INCHIAUX=YDULVTQFRWFQCR-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344416 SCANS=1389 60.053478 559733.0 60.05645 9844494.0 60.059368 235522.234375 70.065826 6459531.5 70.768723 276475.625 72.081444 924664.8125 72.123329 331715.46875 79.300377 226841.921875 82.871407 270835.15625 86.588371 254474.0 87.0793 285418.84375 88.473907 254006.890625 90.717796 267639.78125 92.550102 1218632.125 94.041237 260657.265625 105.160858 252345.53125 112.087189 2911251.5 114.102524 1919564.75 115.086617 815486.0625 116.07077 25007680.0 116.077637 369234.25 123.043617 601845.9375 130.097397 9857372.0 131.129181 1905106.875 133.096588 373168.6875 152.046799 591202.4375 157.108337 7012293.5 158.092194 18723046.0 158.105728 505746.90625 165.005997 273219.3125 167.04068 1586357.625 167.070068 258811152.0 167.092926 1531966.5 167.09967 1732814.875 174.110886 1577859.5 175.078018 688056.5 175.087112 1730930.875 175.093521 1110585.625 175.118713 245380800.0 175.14389 1568036.75 175.150146 1823075.375 175.159225 516764.0625 179.415207 305709.90625 199.172729 274566.5 323.170746 549052.8125 341.181305 75178152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344417 PEPMASS=363.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCNC(=N)N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N4O5/c1-23-11-6-9(7-12(24-2)13(11)20)8-19-10(14(21)22)4-3-5-18-15(16)17/h6-7,10,19-20H,3-5,8H2,1-2H3,(H,21,22)(H4,16,17,18) INCHIAUX=YDULVTQFRWFQCR-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344417 SCANS=1390 67.237717 32334.558594 67.463448 30686.099609 72.65107 31435.458984 82.038063 48838.007812 84.277191 34684.703125 87.967079 31372.417969 90.972603 34120.050781 90.977112 3769706.5 92.55352 119858.101562 136.037277 49193.425781 137.060272 37510.207031 137.06839 2162127.25 138.043793 47717.960938 138.052368 2720698.75 152.079208 75422.140625 155.079132 65652.367188 158.953247 58726.742188 158.963882 3792760.25 162.049973 38427.128906 162.063629 1209693.125 163.047623 94209.65625 167.070084 6211472.5 179.057693 118505.015625 179.090073 15153794.0 180.07402 3592867.25 189.016876 97209.984375 189.051956 10749621.0 197.063126 192474.953125 197.070541 142514.1875 197.100677 23782276.0 197.138336 147185.84375 207.062195 153100.859375 226.951004 1376937.75 230.076462 55796.070312 258.056244 39631.585938 301.165466 44297.578125 303.13092 744419.8125 304.113434 249765.8125 345.152679 634996.1875 346.136749 54578.460938 363.162567 369107.34375 378.204071 41010.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344418 PEPMASS=299.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(N)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H18N2O6/c1-20-9-3-7(4-10(21-2)12(9)17)6-15-8(13(18)19)5-11(14)16/h3-4,8,15,17H,5-6H2,1-2H3,(H2,14,16)(H,18,19) INCHIAUX=HFHNSFPWDWHBBX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344418 SCANS=1391 50.16259 34006.472656 64.560837 39867.21875 68.968697 33482.332031 72.253738 35415.710938 74.024307 599594.5625 78.04689 48367.652344 81.002609 45038.214844 87.055809 2681255.5 88.039787 364353.75 88.54438 38105.015625 92.547623 77830.046875 92.554039 132509.046875 116.034416 836772.4375 122.036522 62882.515625 123.043877 183183.78125 124.052269 83920.960938 133.040054 149111.40625 133.060684 23325960.0 133.076767 119775.867188 133.081711 157402.75 152.046677 108138.390625 167.03273 92392.828125 167.040512 288794.5625 167.070084 43146500.0 167.092804 188969.359375 167.099747 293251.40625 167.125168 68996.429688 167.276794 36946.992188 169.253876 39580.40625 176.897888 39894.230469 195.02594 49885.617188 217.859512 42807.898438 227.284592 36749.941406 291.720703 39475.382812 306.542389 45877.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016344419 PEPMASS=321.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(N)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H18N2O6/c1-20-9-3-7(4-10(21-2)12(9)17)6-15-8(13(18)19)5-11(14)16/h3-4,8,15,17H,5-6H2,1-2H3,(H2,14,16)(H,18,19) INCHIAUX=HFHNSFPWDWHBBX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344419 SCANS=1392 83.960228 47781.019531 92.551514 185919.953125 93.535347 51439.109375 97.614677 53086.28125 109.037727 65163.273438 110.02166 241351.765625 112.327492 45593.175781 120.989952 118573.921875 123.044418 123876.601562 138.016068 2565088.0 139.922485 43341.496094 155.016632 170575.375 155.042557 23724816.0 167.041229 156073.21875 167.070129 21238794.0 189.016937 132219.015625 189.052048 16353951.0 206.078369 103172.757812 207.063019 269751.375 230.078552 76713.695312 232.094238 451344.28125 236.089218 59225.019531 261.024261 49502.832031 262.068176 290459.84375 321.105072 4113158.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344420 PEPMASS=300.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H17NO7/c1-20-9-3-7(4-10(21-2)12(9)17)6-14-8(13(18)19)5-11(15)16/h3-4,8,14,17H,5-6H2,1-2H3,(H,15,16)(H,18,19) INCHIAUX=ZLOTXOYUJDTDOV-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344420 SCANS=1393 74.024101 31673.085938 78.046967 48254.964844 88.039917 84709.03125 92.55249 50160.171875 95.049683 16666.712891 106.041634 34577.664062 107.049683 12127.253906 113.702858 12019.969727 116.034393 83298.109375 122.036789 31755.101562 123.044052 197027.640625 123.05233 19490.189453 124.052017 70011.25 134.044785 307631.53125 134.068237 60178.15625 134.077759 10994.626953 137.059845 23209.050781 147.898315 11293.822266 151.039047 41208.566406 152.046875 92747.75 157.995056 11728.832031 166.035736 15088.19043 167.016495 19342.1875 167.032333 68548.6875 167.040573 172899.78125 167.046707 149554.421875 167.07016 25823534.0 167.093002 130909.625 167.099655 170988.46875 167.108292 59188.714844 167.126114 31970.375 167.141068 15855.307617 189.051666 69534.109375 213.049637 20550.566406 254.284729 22182.310547 272.239349 16928.408203 286.984131 13383.09375 300.12796 14604.368164 300.289795 19294.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016344421 PEPMASS=322.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H17NO7/c1-20-9-3-7(4-10(21-2)12(9)17)6-14-8(13(18)19)5-11(15)16/h3-4,8,14,17H,5-6H2,1-2H3,(H,15,16)(H,18,19) INCHIAUX=ZLOTXOYUJDTDOV-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344421 SCANS=1394 60.671551 13898.773438 68.443687 13999.098633 78.046997 31192.556641 82.053497 64177.0625 83.060913 43778.160156 84.210381 16579.806641 92.547989 33666.972656 92.554291 52666.65625 93.045433 26544.201172 95.060829 238640.078125 110.071548 5238392.5 110.087013 25765.988281 122.036774 27614.595703 123.043716 124750.890625 124.052322 43041.042969 138.065414 24074.316406 151.038406 41445.234375 152.046814 59473.566406 156.026947 539122.875 156.041397 40473.875 156.050003 117535.414062 156.076675 21109744.0 156.103592 149109.015625 167.040833 135639.53125 167.070129 21114674.0 167.092911 101394.382812 167.099854 157766.453125 174.05864 18422.595703 189.052002 3401563.25 207.062622 20632.167969 230.077332 35715.789062 322.090271 174621.21875 322.138489 71377.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016344422 PEPMASS=314.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO7/c1-21-10-5-8(6-11(22-2)13(10)18)7-15-9(14(19)20)3-4-12(16)17/h5-6,9,15,18H,3-4,7H2,1-2H3,(H,16,17)(H,19,20) INCHIAUX=MMBDVPBQSFBKEO-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344422 SCANS=1395 55.3442 1922.316528 56.599918 2174.09082 58.26022 1956.616943 58.497509 1995.548096 70.065697 3945.172119 75.932167 2338.094727 76.741982 2203.648926 85.110657 2199.979736 86.096718 2255.802002 86.762299 2555.8396 88.022057 14692.683594 88.039803 24715.78125 91.961967 2224.567627 92.166344 2162.268555 92.548981 9454.979492 92.55526 5887.750977 102.055313 81728.382812 102.061043 1441.07666 102.062263 2586.530273 102.091507 5562.13916 106.041527 3297.916748 114.055138 10800.311523 116.070709 5430.213379 123.044167 12008.648438 124.051392 4159.249023 147.076218 3769.952148 148.042404 61647.453125 148.060226 121771.164062 148.072296 4474.657715 148.096451 31701.582031 151.03833 3548.818359 152.046356 6665.328613 165.054443 2563.04541 167.033127 4216.441895 167.039978 11523.75293 167.070099 1910861.625 167.092819 11165.399414 167.099564 12477.696289 168.073441 10017.730469 176.070221 12072.642578 182.08078 5332.364258 183.064728 8389.885742 188.146164 8515.972656 189.07843 3431.890869 193.073624 7863.962891 197.080902 9799.363281 202.137909 2439.447998 206.080643 4336.478516 213.057343 4357.111816 220.096527 16005.4375 222.059097 4328.724609 254.084244 26950.361328 259.127441 2465.979492 268.273254 1768.853271 268.29953 50478.039062 282.078949 3024.542969 286.255402 7145.932129 296.095428 3158.872803 314.104767 103347.0625 314.251099 31310.982422 314.304443 45288.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344423 PEPMASS=314.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO7/c1-21-10-5-8(6-11(22-2)13(10)18)7-15-9(14(19)20)3-4-12(16)17/h5-6,9,15,18H,3-4,7H2,1-2H3,(H,16,17)(H,19,20) INCHIAUX=MMBDVPBQSFBKEO-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344423 SCANS=1396 78.047173 22294.621094 84.044998 710455.5 92.551643 48598.898438 102.048309 18643.853516 102.055351 730799.625 104.662483 15571.538086 106.041496 27550.248047 122.036888 38213.757812 123.043892 165018.0 124.051804 59402.78125 130.049881 2130420.25 131.033798 32560.404297 131.053589 46037.71875 134.037018 29582.136719 137.059433 20040.703125 147.075958 146011.5625 148.004745 23874.568359 148.060303 6827348.5 148.079697 120173.328125 151.038986 31007.917969 152.046509 100186.210938 167.031799 77003.265625 167.040649 181960.078125 167.046616 147512.46875 167.07016 28879004.0 167.09288 153856.0625 167.099731 205296.078125 167.11647 44706.613281 167.125183 26315.433594 168.07338 231032.46875 189.052032 61540.535156 268.29837 21634.003906 286.256561 17818.837891 302.904968 16676.070312 314.249756 62111.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016344424 PEPMASS=336.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO7/c1-21-10-5-8(6-11(22-2)13(10)18)7-15-9(14(19)20)3-4-12(16)17/h5-6,9,15,18H,3-4,7H2,1-2H3,(H,16,17)(H,19,20) INCHIAUX=MMBDVPBQSFBKEO-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344424 SCANS=1397 74.533051 7360.759277 83.06131 8318.705078 92.550041 11658.700195 92.687721 7707.32373 97.469193 8788.28418 110.071823 8330.083984 111.366364 8458.477539 113.93853 9018.571289 123.04409 19839.146484 124.086983 114374.5625 135.211533 8590.341797 135.857803 7450.733398 151.047775 29057.984375 152.031738 561584.5 152.050461 24450.074219 153.035782 10595.765625 156.077118 11527.361328 158.963913 11978.272461 167.032791 13495.71875 167.041199 38226.335938 167.070145 5606656.0 167.092957 21007.201172 167.099731 33728.097656 168.073151 99610.15625 169.058151 38567.695312 170.042236 712382.6875 170.058304 14003.535156 170.061874 14681.21582 170.092148 344681.78125 174.029388 10380.424805 177.051697 10624.279297 181.085724 94500.21875 189.006989 12996.204102 189.016907 45447.386719 189.023895 38697.539062 189.052048 5927531.5 189.080536 26189.160156 189.087494 38366.535156 189.097824 14223.165039 190.055084 95684.875 207.062347 80656.265625 217.853241 8550.079102 227.119293 8079.557617 230.078201 45109.175781 295.098389 19861.060547 318.093933 1382236.0 319.097931 13366.803711 336.045746 23061.5625 336.103943 292758.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344425 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(N)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H20N2O6/c1-21-10-5-8(6-11(22-2)13(10)18)7-16-9(14(19)20)3-4-12(15)17/h5-6,9,16,18H,3-4,7H2,1-2H3,(H2,15,17)(H,19,20) INCHIAUX=YNDBSSZPIIQWPU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344425 SCANS=1398 51.466549 41641.835938 51.989429 35593.445312 56.050529 58279.007812 78.821136 37155.359375 81.016983 40927.359375 84.039841 73471.15625 84.041023 44259.859375 84.044952 1998221.375 92.552063 81888.015625 101.071289 797877.8125 102.055237 65066.015625 106.042122 56642.9375 109.13604 43503.128906 123.043861 223945.296875 124.052383 91454.125 130.029968 114951.523438 130.049866 18854550.0 130.086899 152217.25 147.04538 81257.015625 147.05159 184347.0625 147.076263 29444090.0 147.108765 65198.960938 147.113388 91717.0 148.059341 50431.035156 151.038528 48850.851562 152.046249 121666.765625 167.032715 100706.960938 167.040588 338132.0625 167.046707 284712.875 167.070114 45582528.0 167.093262 172881.1875 167.099594 258068.578125 167.108429 97525.625 167.125061 53651.628906 173.872147 43590.214844 193.745361 43478.691406 250.064011 135741.828125 333.572998 46172.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344426 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(N)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H20N2O6/c1-21-10-5-8(6-11(22-2)13(10)18)7-16-9(14(19)20)3-4-12(15)17/h5-6,9,16,18H,3-4,7H2,1-2H3,(H2,15,17)(H,19,20) INCHIAUX=YNDBSSZPIIQWPU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344426 SCANS=1399 55.01907 4754.307617 60.045189 13764.813477 63.19043 4216.968262 70.029549 7336.911133 78.047211 7322.687012 79.564232 4658.82666 87.050453 11532.435547 87.055847 334193.53125 87.061523 6492.075684 88.039841 197789.421875 88.26992 3979.287109 92.552116 40514.410156 98.023849 4774.89502 102.041344 6825.085938 102.055344 1214067.375 105.248894 3573.852051 106.041771 5529.249512 113.023407 23782.556641 123.043839 38228.433594 124.052094 18271.376953 130.049866 380472.46875 146.092438 9169.731445 147.076309 4770658.5 147.100662 27149.740234 148.060272 110332.289062 151.038727 8433.703125 152.046494 24440.966797 167.006393 5445.151367 167.040649 36774.503906 167.046753 36343.039062 167.07016 5838586.0 167.093048 25153.773438 167.099747 42977.414062 168.073532 124339.320312 171.074448 4687.251465 178.115585 4090.132812 181.085449 4774.556641 199.666138 4429.758789 269.112823 4836.938477 269.138123 30781.339844 296.146698 5102.761719 301.435455 4764.452148 313.365295 5277.788574 END IONS BEGIN IONS TITLE=CCMSLIB00016344427 PEPMASS=335.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(N)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H20N2O6/c1-21-10-5-8(6-11(22-2)13(10)18)7-16-9(14(19)20)3-4-12(15)17/h5-6,9,16,18H,3-4,7H2,1-2H3,(H2,15,17)(H,19,20) INCHIAUX=YNDBSSZPIIQWPU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344427 SCANS=1400 79.596748 4930.833984 84.935913 5385.258789 92.550079 6718.219238 96.544746 5989.794434 96.936989 5777.494629 120.450073 6382.940918 122.036583 8756.683594 123.04393 20836.148438 124.037033 57350.113281 124.051712 9592.529297 125.599831 6404.84375 151.047684 2533853.75 151.072342 13984.994141 152.006287 7853.933105 152.031677 1392987.625 152.041168 27957.431641 167.040985 26694.283203 167.070129 4311704.0 167.092758 23026.683594 167.099655 28764.951172 169.058167 2611791.5 169.080963 11591.478516 169.088226 22054.345703 170.042068 11702.984375 174.02803 6171.081543 189.01683 17649.601562 189.052002 2780164.0 189.087662 21078.091797 193.05809 9372.293945 207.062561 24332.162109 210.050049 43096.394531 230.078568 19168.871094 268.865265 6309.999023 273.121155 38711.144531 302.232178 6357.992676 317.11026 2125997.25 317.185974 12478.327148 318.094269 573879.625 335.120697 641017.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344428 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H15NO5/c1-16-8-3-7(5-12-6-10(13)14)4-9(17-2)11(8)15/h3-4,12,15H,5-6H2,1-2H3,(H,13,14) INCHIAUX=SBOHKTMZKTVXAU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344428 SCANS=1401 50.116219 1647.699585 62.56538 1719.884888 79.113731 2215.978271 79.633499 1984.164795 81.083969 1948.423096 92.550087 3454.633301 95.354668 2224.729248 96.455833 2123.743652 104.132607 1993.134155 107.049538 2444.660156 111.04422 5587.526855 121.06501 2394.513184 123.044151 16715.208984 123.052589 2881.692383 124.051826 4039.355469 137.059647 2611.50415 151.038239 3425.01709 152.046768 8186.979492 153.799164 2183.635254 167.040787 11733.546875 167.070099 1780516.625 167.092865 7942.0625 167.099838 12260.30957 174.37117 2349.799072 177.432495 2231.971191 196.205002 12821.87793 242.17363 3882.54541 242.211166 28099.398438 242.247772 6887.987305 242.283798 16957.226562 257.187744 2145.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016344429 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H15NO5/c1-16-8-3-7(5-12-6-10(13)14)4-9(17-2)11(8)15/h3-4,12,15H,5-6H2,1-2H3,(H,13,14) INCHIAUX=SBOHKTMZKTVXAU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344429 SCANS=1402 53.003281 4965.260742 57.768551 4298.321289 62.821331 4704.439453 63.02417 7522.103027 73.382889 4917.687012 76.03981 23066.019531 77.039124 5922.828125 78.046997 48462.746094 79.054787 21679.865234 80.361649 4666.50293 92.548767 15492.225586 92.554832 10420.143555 95.049553 7799.871582 96.05777 5767.248535 106.041458 32286.384766 107.049583 13910.863281 122.036293 22099.029297 123.03685 4925.212891 123.044022 196581.171875 124.052063 81318.476562 134.035995 20302.464844 135.044144 9581.275391 137.059509 18006.560547 149.054169 6752.251953 151.038498 44351.761719 152.046799 102130.109375 166.029648 7199.70166 167.015106 19475.220703 167.023575 25554.603516 167.032455 37232.703125 167.040573 120629.796875 167.046768 116326.851562 167.070175 17955662.0 167.093323 55005.816406 167.099731 123593.328125 167.108322 46213.808594 167.11647 21729.080078 167.125519 5640.824219 167.133453 21959.150391 168.118256 7829.721191 196.206467 7962.992188 211.932327 6267.419434 242.211502 22359.466797 242.284271 20526.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016344430 PEPMASS=264.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H15NO5/c1-16-8-3-7(5-12-6-10(13)14)4-9(17-2)11(8)15/h3-4,12,15H,5-6H2,1-2H3,(H,13,14) INCHIAUX=SBOHKTMZKTVXAU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344430 SCANS=1403 63.108662 2119.941895 72.372711 1783.049194 82.466988 1716.265869 92.552322 3871.085938 92.642517 1671.175171 98.021622 10182.960938 115.032112 2099.368652 120.081123 2473.232666 128.070526 4524.504395 148.304703 1950.885986 163.73349 2350.750244 167.070084 322610.0625 189.051987 254648.734375 194.022186 5631.268555 196.017242 74176.34375 198.166824 2145.293945 207.061829 5174.564941 218.190048 28743.876953 237.078598 2879.573975 264.084412 39342.886719 264.127167 2338.780518 264.153687 4171.585449 264.195038 57765.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344431 PEPMASS=341.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C16H24N2O6/c1-9(2)14(16(21)22)18-13(19)8-17-7-10-5-11(23-3)15(20)12(6-10)24-4/h5-6,9,14,17,20H,7-8H2,1-4H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=GYLKZCYIWPMPQZ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:2139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344431 SCANS=1404 59.103981 1888.091309 60.056431 3861.256348 67.487183 2021.967896 72.081383 3224.718262 76.496674 2203.278076 80.934181 2109.95459 90.97718 17975.519531 92.549713 6149.077148 116.070702 5973.016602 118.086647 11561.063477 129.102158 19913.582031 130.690002 2497.22583 131.737289 2315.484619 144.639389 2209.117188 158.092255 3733.891113 167.07016 212679.875 175.053162 5466.788574 175.107574 6592.906738 175.119232 66498.773438 204.956573 8454.807617 225.485748 2300.450684 272.240997 2543.364502 272.943604 3776.497314 341.183075 20816.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016344432 PEPMASS=341.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C16H24N2O6/c1-9(2)14(16(21)22)18-13(19)8-17-7-10-5-11(23-3)15(20)12(6-10)24-4/h5-6,9,14,17,20H,7-8H2,1-4H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=GYLKZCYIWPMPQZ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344432 SCANS=1405 55.05508 21550.205078 67.055031 19771.984375 72.077347 41692.339844 72.081467 904458.3125 78.046944 50560.832031 85.988258 22148.550781 90.593933 27471.392578 92.547829 40938.042969 92.554169 75076.445312 106.041634 38355.890625 107.050781 34486.59375 109.787514 27175.992188 118.086403 3228824.5 122.037132 39151.46875 123.044006 300813.0 124.051941 108720.0 129.102249 6651271.5 134.036087 48684.820312 137.059204 29735.990234 151.038925 67477.695312 152.047012 190528.453125 157.097015 1065228.625 167.007355 30789.064453 167.031998 91271.492188 167.040604 315955.46875 167.04657 242270.796875 167.070129 45756388.0 167.093033 260458.875 167.099625 282277.9375 167.1082 129832.90625 167.124695 68711.148438 168.123535 29742.828125 175.075928 60470.933594 175.107513 8169485.5 188.069031 27165.689453 277.706421 22080.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344433 PEPMASS=341.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C16H24N2O6/c1-9(2)14(16(21)22)18-13(19)8-17-7-10-5-11(23-3)15(20)12(6-10)24-4/h5-6,9,14,17,20H,7-8H2,1-4H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=GYLKZCYIWPMPQZ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344433 SCANS=1406 55.054909 152816.296875 58.51292 157855.53125 65.586617 160419.0625 72.081482 6098956.0 78.046967 430786.8125 81.034462 195408.34375 92.550407 545891.125 106.041611 275369.40625 118.079987 509967.25 118.086403 26926120.0 122.037453 185512.09375 123.04409 2226278.0 124.052193 734177.8125 129.095047 1122110.375 129.102234 53648676.0 129.122009 323120.34375 130.545303 233847.640625 134.036743 221876.40625 137.059906 300900.1875 151.038589 441487.65625 152.046463 1425179.875 157.085892 156201.921875 157.096954 9536547.0 166.032684 222341.015625 167.006149 349274.65625 167.032257 1002121.6875 167.040741 2545831.75 167.046936 2707043.75 167.070114 362740736.0 167.093842 1204109.625 167.099747 2346397.75 167.108368 798439.8125 167.125336 290443.6875 175.075989 503616.53125 175.107513 71223680.0 340.166626 223646.875 341.25885 254454.5625 342.854767 195388.296875 342.896912 205913.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344434 PEPMASS=341.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C16H24N2O6/c1-9(2)14(16(21)22)18-13(19)8-17-7-10-5-11(23-3)15(20)12(6-10)24-4/h5-6,9,14,17,20H,7-8H2,1-4H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=GYLKZCYIWPMPQZ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344434 SCANS=1407 55.989731 2934.921875 72.081528 103195.734375 78.047203 8295.014648 92.553612 3803.176514 106.04174 6060.865723 118.086441 423488.1875 122.036522 6867.047852 123.044128 33417.988281 124.051903 14603.360352 129.10228 827043.125 134.036682 5399.231934 137.059982 4174.134766 145.735733 3376.148193 151.03862 9528.639648 152.046738 19320.800781 157.097046 159854.1875 166.027985 6162.422363 167.006561 4425.127441 167.016159 7154.730957 167.04071 39143.539062 167.046722 36307.796875 167.07019 6162559.0 167.093033 28944.220703 167.099838 44913.511719 167.108078 16669.060547 167.1259 5385.087891 167.132187 7546.850098 175.076874 5228.683105 175.10759 1240021.25 190.979034 4060.190918 251.257751 3639.391357 331.13739 4473.659668 341.156281 10951.224609 341.263367 9941.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344435 PEPMASS=363.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C16H24N2O6/c1-9(2)14(16(21)22)18-13(19)8-17-7-10-5-11(23-3)15(20)12(6-10)24-4/h5-6,9,14,17,20H,7-8H2,1-4H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=GYLKZCYIWPMPQZ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344435 SCANS=1408 54.181919 3503.681152 70.611954 4203.007324 77.217163 3986.769287 85.402763 3857.094727 92.553299 7184.846191 98.021637 71131.617188 98.076447 10819.000977 123.04438 4650.57959 140.067703 9257.064453 152.046661 7646.385742 167.041153 7067.41748 167.070129 1221631.0 168.073715 13760.946289 174.028259 4465.44043 189.006317 6227.834473 189.017136 16095.731445 189.052017 2145174.5 189.079697 9883.566406 189.087692 14406.883789 196.064163 9772.37793 197.051956 20905.431641 197.089478 2666063.5 197.139221 7654.450195 207.063019 30605.916016 218.078888 13902.930664 230.078812 21914.087891 238.116364 11497.970703 264.084351 36252.625 363.152069 219899.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016344436 PEPMASS=363.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C16H24N2O6/c1-9(2)14(16(21)22)18-13(19)8-17-7-10-5-11(23-3)15(20)12(6-10)24-4/h5-6,9,14,17,20H,7-8H2,1-4H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=GYLKZCYIWPMPQZ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344436 SCANS=1409 51.437511 10646.848633 64.471649 9526.982422 70.18338 9784.53125 80.028557 9598.28125 80.972527 11049.814453 84.994583 9890.009766 92.551773 21252.511719 94.063133 14566.169922 98.021713 210828.046875 121.468719 12732.881836 123.043999 14730.729492 140.067749 37603.660156 167.040848 25631.621094 167.070175 4008423.0 181.085999 37244.207031 182.088867 34921.84375 189.016968 52794.527344 189.052094 7537360.5 189.080246 37895.050781 189.08754 49473.929688 197.05188 61914.660156 197.089569 9120909.0 197.118973 47513.296875 197.127319 55714.269531 207.062408 103635.203125 215.100143 51438.074219 218.078674 37720.566406 219.837097 11437.349609 230.078262 50537.566406 230.702011 13594.128906 235.839325 12600.678711 238.116348 33967.1875 264.084137 131591.40625 363.152191 688255.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344437 PEPMASS=363.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C16H24N2O6/c1-9(2)14(16(21)22)18-13(19)8-17-7-10-5-11(23-3)15(20)12(6-10)24-4/h5-6,9,14,17,20H,7-8H2,1-4H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=GYLKZCYIWPMPQZ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344437 SCANS=1410 54.22517 5824.6875 55.007679 6842.731934 63.058651 5616.682617 63.736099 11063.238281 73.714813 5931.520996 92.551338 32353.148438 98.021622 174387.359375 111.461884 7016.98877 123.044006 13240.392578 140.06839 18804.484375 167.041107 19965.912109 167.070099 3051705.0 168.0737 31807.935547 179.069321 9054.624023 180.074249 13681.274414 189.017044 39864.054688 189.052002 5536376.0 189.080017 24337.388672 189.087738 38251.570312 197.052002 45384.925781 197.089478 6647214.5 197.127747 42722.578125 197.136856 11859.856445 207.062164 65450.882812 215.099579 13239.483398 218.079575 34019.347656 218.204483 8373.368164 230.07814 50634.4375 230.83638 7387.973145 238.115906 29755.544922 264.084015 107731.96875 275.803467 7158.553711 300.570129 6941.177246 316.602448 8739.283203 337.807831 8092.460449 345.59137 8884.014648 363.151978 497517.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344438 PEPMASS=322.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2cnc[nH]2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H19N3O5/c1-22-12-3-9(4-13(23-2)14(12)19)6-17-11(15(20)21)5-10-7-16-8-18-10/h3-4,7-8,11,17,19H,5-6H2,1-2H3,(H,16,18)(H,20,21) INCHIAUX=FLMOIIKUMNPYSC-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344438 SCANS=1411 53.59449 49188.796875 62.787399 53959.628906 65.246147 48927.804688 65.591164 49926.207031 66.256477 46760.101562 83.060913 92348.890625 87.059532 62918.910156 92.548569 168446.375 92.554771 195530.9375 95.060493 386908.6875 110.071564 10074523.0 112.087433 69289.773438 123.044281 152569.0625 124.051964 75014.90625 138.065765 88770.117188 152.047028 155113.40625 153.441193 69013.132812 156.026764 1054802.5 156.049881 239185.46875 156.07666 41693208.0 167.032455 78823.390625 167.041061 249424.546875 167.070114 40518060.0 167.092819 238214.0625 167.099762 241580.203125 189.052048 6459660.0 285.43631 76766.382812 294.557526 68938.8125 322.089417 448584.625 322.138336 117205.359375 335.644836 75477.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016344439 PEPMASS=344.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2cnc[nH]2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H19N3O5/c1-22-12-3-9(4-13(23-2)14(12)19)6-17-11(15(20)21)5-10-7-16-8-18-10/h3-4,7-8,11,17,19H,5-6H2,1-2H3,(H,16,18)(H,20,21) INCHIAUX=FLMOIIKUMNPYSC-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344439 SCANS=1412 52.370461 14942.981445 53.6749 16458.328125 56.118729 14479.263672 61.359489 15468.30957 62.979542 24723.734375 62.982559 436409.0 71.982597 39316.773438 73.575302 15691.023438 77.969353 36281.847656 85.530563 15127.139648 88.998016 22453.849609 91.842613 17879.714844 92.55304 79042.195312 96.35041 18839.414062 104.486359 18850.029297 104.992599 18548.097656 116.992683 96483.390625 117.042221 47356.988281 117.987747 177037.5625 123.044998 25479.621094 124.17701 19129.666016 124.926361 17340.876953 129.278015 17224.470703 132.003021 128576.875 132.052841 81061.804688 132.986908 74143.453125 133.011108 19201.900391 133.037125 337751.40625 133.060852 25598.173828 134.018738 23304.876953 134.068787 36121.984375 160.047699 25528.453125 160.981964 885531.0625 167.070114 4779848.0 168.073639 29823.890625 178.008514 7781060.0 178.058502 8458215.0 178.09053 67088.03125 178.992035 27765.660156 189.052032 2305529.0 189.069778 41805.730469 190.05957 88794.835938 197.018784 21489.835938 198.026367 23782.599609 206.079941 28623.599609 207.061935 25257.382812 213.050964 34266.914062 223.020737 34576.289062 228.060852 86401.8125 239.051682 85635.0625 251.016937 32021.746094 254.076126 417664.40625 269.026428 27034.511719 282.122803 30705.736328 284.05014 3504304.5 302.06073 61424.925781 326.060059 29412.257812 344.071136 1243200.5 344.120667 2163147.75 344.152496 46438.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016344440 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)cc(OC)c1O INCHI=InChI=1S/C13H17NO4S/c1-17-10-5-8(6-11(18-2)12(10)15)7-14-9-3-4-19-13(9)16/h5-6,9,14-15H,3-4,7H2,1-2H3/t9-/m0/s1 INCHIAUX=PEALPCVPJYOFHU-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344440 SCANS=1413 51.789822 38214.625 53.003288 32854.960938 53.0397 47220.242188 64.031822 56755.496094 72.081497 257964.9375 73.526917 36196.488281 77.039124 63108.546875 78.046997 320905.53125 79.054733 121655.210938 90.037659 278252.40625 92.550613 136570.078125 95.049561 90944.953125 95.861198 34309.871094 96.057266 62758.257812 106.041542 347322.03125 107.04953 111755.539062 110.036003 40474.824219 111.081444 46644.09375 118.032242 355387.625 118.086304 595633.125 122.03669 181857.5 123.044029 1620573.0 124.051964 579755.25 128.070236 93833.53125 134.035995 184987.203125 135.044006 104128.960938 137.023743 51368.335938 137.059677 154252.71875 151.038589 325320.9375 152.046707 651826.5 166.033173 56226.640625 167.014587 161790.0625 167.031799 319876.46875 167.04071 901456.875 167.046768 856208.5625 167.070068 135976064.0 167.092941 552144.125 167.099792 913078.0625 167.108124 351116.90625 167.116409 172409.109375 167.134369 154510.65625 168.117264 70603.523438 168.131302 56797.320312 275.130005 46577.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016344441 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)cc(OC)c1O INCHI=InChI=1S/C13H17NO4S/c1-17-10-5-8(6-11(18-2)12(10)15)7-14-9-3-4-19-13(9)16/h5-6,9,14-15H,3-4,7H2,1-2H3/t9-/m0/s1 INCHIAUX=PEALPCVPJYOFHU-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344441 SCANS=1414 51.023891 44233.875 53.003342 52611.292969 63.024078 57931.304688 64.031967 76225.9375 65.039757 44147.34375 66.047523 37818.925781 67.018623 40212.949219 68.998428 34941.9375 72.081528 578155.125 77.039513 78080.554688 78.046944 528268.9375 78.050713 45440.527344 79.054909 212243.21875 81.034447 57074.039062 81.070381 63360.648438 84.081139 55485.683594 88.450127 38829.609375 90.037689 426420.34375 92.026451 77731.1875 92.550217 229169.09375 93.033974 37489.757812 94.041641 46660.65625 95.049583 161115.109375 96.056808 59475.816406 105.033638 80119.757812 106.041397 584071.5625 107.049667 118007.335938 109.02829 91393.632812 109.065643 56208.898438 111.081261 53456.160156 112.480927 40580.378906 118.032356 671116.9375 118.086319 1260538.5 121.310333 44900.660156 122.036133 344810.09375 123.034782 38487.816406 123.037201 44134.816406 123.044083 2746748.0 123.053177 75939.679688 124.05201 1105274.25 128.070435 479717.15625 134.036469 302407.46875 135.0439 126929.796875 137.059967 261722.640625 151.038544 665182.0625 152.046814 1162493.5 166.029495 84077.992188 167.014023 223152.34375 167.023788 245175.90625 167.032104 481590.46875 167.040695 1719565.625 167.046631 1401340.625 167.07016 234938368.0 167.093002 1248209.875 167.099686 1556967.5 167.108307 617917.125 167.116516 309328.21875 167.124359 145315.015625 167.13443 78311.023438 167.141144 104708.773438 168.041245 88211.828125 168.12114 80674.773438 238.252899 896128.0 284.257721 1918240.875 284.327393 52149.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016344442 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)cc(OC)c1O INCHI=InChI=1S/C13H17NO4S/c1-17-10-5-8(6-11(18-2)12(10)15)7-14-9-3-4-19-13(9)16/h5-6,9,14-15H,3-4,7H2,1-2H3/t9-/m0/s1 INCHIAUX=PEALPCVPJYOFHU-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344442 SCANS=1415 53.003071 13073.198242 55.026939 9324.09375 63.061321 11122.681641 63.35363 10539.987305 64.031868 15240.767578 65.039268 12568.883789 72.077728 19999.228516 72.081528 337145.1875 77.039146 15541.223633 78.046928 98943.3125 79.05471 34508.199219 90.037567 60847.894531 92.552834 43804.234375 94.041786 19353.185547 95.04969 46741.105469 105.033569 23458.417969 106.041397 82503.664062 107.049713 25320.238281 109.028328 17019.423828 118.032356 89233.445312 118.08638 656532.4375 122.036629 55502.535156 123.044037 436552.90625 124.05204 175973.3125 134.036163 35583.9375 135.043823 21960.158203 137.059784 47497.644531 147.067734 14220.963867 151.038467 101263.625 152.046738 266774.53125 166.027023 17147.433594 167.009171 21089.962891 167.014297 46599.488281 167.031891 104402.25 167.040756 289606.03125 167.046753 300808.96875 167.070129 46722648.0 167.093048 197519.796875 167.099838 348327.9375 167.108078 123543.375 167.116364 57487.976562 167.12439 26104.373047 167.134705 23824.0 167.14061 13753.521484 168.123688 21519.714844 182.004074 13936.831055 284.330322 25117.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016344443 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)cc(OC)c1O INCHI=InChI=1S/C13H17NO4S/c1-17-10-5-8(6-11(18-2)12(10)15)7-14-9-3-4-19-13(9)16/h5-6,9,14-15H,3-4,7H2,1-2H3/t9-/m0/s1 INCHIAUX=PEALPCVPJYOFHU-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:4617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344443 SCANS=1416 51.409828 1506.868774 58.54121 1557.647583 68.874649 1811.996338 68.978157 1855.543579 70.5494 2010.520508 75.48262 1866.893066 76.671944 1521.718872 83.166054 1726.967407 92.551163 10964.584961 92.556602 3039.502197 99.79821 1722.196045 102.276962 1910.820557 110.236977 2036.92749 131.339462 1925.098633 134.096298 2708.58252 148.112411 2110.043457 167.070114 127894.078125 167.081848 2048.977051 175.445541 2063.119873 199.587112 1701.281738 238.251938 2076.970459 261.042053 2156.862793 284.162476 3359.851074 284.258911 3994.968506 284.2948 10690.256836 284.330231 59813.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016344444 PEPMASS=298.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1cc(OC)c(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C15H23NO5/c1-5-9(2)13(15(18)19)16-8-10-6-11(20-3)14(17)12(7-10)21-4/h6-7,9,13,16-17H,5,8H2,1-4H3,(H,18,19)/t9-,13-/m0/s1 INCHIAUX=YALVHONQCDKCFZ-ZANVPECISA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344444 SCANS=1417 66.685081 145759.875 69.070503 193766.34375 70.065689 250595.109375 74.238747 138831.9375 74.820831 148259.046875 78.04705 623466.5625 80.564529 170877.484375 84.212784 168315.921875 86.096977 11567844.0 86.233459 185819.015625 92.553833 654805.125 95.049263 249712.0 104.053146 3802225.25 105.303261 163907.65625 106.041473 485212.6875 110.195152 179999.015625 112.654648 151386.84375 122.03669 307057.46875 123.043907 2844830.5 124.051933 1015294.25 132.037643 218631.890625 132.047653 7086649.5 132.101852 19129962.0 137.059357 355809.5625 151.038895 569591.75 152.046921 1449039.75 166.035553 242982.453125 167.014786 490178.28125 167.031967 902381.8125 167.040817 2966556.25 167.046753 2597012.5 167.070129 419052928.0 167.092957 1909600.125 167.099915 2843313.75 167.108154 1161429.375 167.134232 320878.09375 168.114059 235861.328125 181.086212 263702.15625 211.057495 185130.0625 252.268555 714557.875 298.274841 1905584.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344445 PEPMASS=298.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1cc(OC)c(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C15H23NO5/c1-5-9(2)13(15(18)19)16-8-10-6-11(20-3)14(17)12(7-10)21-4/h6-7,9,13,16-17H,5,8H2,1-4H3,(H,18,19)/t9-,13-/m0/s1 INCHIAUX=YALVHONQCDKCFZ-ZANVPECISA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344445 SCANS=1418 64.031967 12225.65918 69.070534 23955.640625 78.047127 28809.966797 79.055077 14734.581055 83.112648 10778.790039 86.097 844504.6875 86.101051 18323.736328 92.553596 76415.0625 104.052643 15161.616211 106.041687 43353.414062 107.049423 11694.072266 122.036461 24965.759766 123.044121 174450.84375 124.052078 72645.46875 124.087959 13272.428711 132.047531 17515.529297 132.101913 1461430.375 134.036514 21807.615234 137.059586 27393.84375 148.050766 11018.039062 151.039185 39735.679688 152.046799 94094.125 166.024933 11842.178711 166.03978 17851.666016 167.006439 21122.982422 167.032043 65483.0625 167.040649 159902.75 167.046722 160194.328125 167.070206 27477524.0 167.093033 141085.53125 167.099762 202955.015625 167.10817 65349.863281 167.125061 30451.326172 181.085556 68073.554688 252.267761 60675.125 298.212311 45341.148438 298.273956 155290.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344446 PEPMASS=313.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCCN)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O5/c1-21-12-7-10(8-13(22-2)14(12)18)9-17-11(15(19)20)5-3-4-6-16/h7-8,11,17-18H,3-6,9,16H2,1-2H3,(H,19,20) INCHIAUX=DLNPCPCMDUGNHL-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344446 SCANS=1419 52.743809 3141.880859 55.478802 3662.012207 56.050468 8143.257324 68.541817 3671.085938 71.500801 3262.271973 74.024681 3955.453125 78.047081 6608.26416 84.081329 674466.8125 92.547913 8726.62207 92.554527 13909.585938 101.107628 12909.507812 102.091454 8118.90332 106.041519 7576.811523 122.036949 7379.576172 123.044151 37531.769531 124.051872 19484.908203 129.102173 135330.671875 130.048874 8333.080078 130.086197 2334964.0 130.10611 12240.43457 146.886887 4424.583008 147.067078 7708.412598 147.081329 9974.538086 147.088364 29219.400391 147.093262 22601.548828 147.11261 4021655.75 147.132156 22737.285156 147.13681 29526.630859 147.143784 8993.665039 147.150803 5009.052246 151.038406 9074.119141 152.046173 22492.84375 166.028641 5379.462891 167.014145 13805.898438 167.032135 21998.308594 167.040543 61520.664062 167.046631 55425.738281 167.070084 9518441.0 167.09314 45482.644531 167.09964 64826.957031 167.108139 23506.185547 167.116394 15140.057617 182.134293 4056.924561 224.698471 3940.516357 250.092178 4596.414551 277.7146 5185.546875 313.175018 17307.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016344447 PEPMASS=335.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCCN)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O5/c1-21-12-7-10(8-13(22-2)14(12)18)9-17-11(15(19)20)5-3-4-6-16/h7-8,11,17-18H,3-6,9,16H2,1-2H3,(H,19,20) INCHIAUX=DLNPCPCMDUGNHL-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344447 SCANS=1420 56.047298 5448.643066 65.37458 6841.739258 69.343987 5760.935059 90.977058 15469.798828 92.552727 38195.898438 123.044037 16551.90625 124.052719 8450.544922 146.665466 6613.691406 150.052551 15081.305664 152.067993 87589.671875 158.96405 24878.134766 167.040649 30098.365234 167.070053 4410327.0 167.09285 17263.285156 167.099731 29298.925781 169.083435 30642.771484 169.094452 1472181.0 174.028229 15203.926758 188.986465 10677.388672 189.00676 23308.716797 189.016632 72342.546875 189.023743 62736.964844 189.051971 9571314.0 189.080353 43885.34375 189.087646 69161.15625 189.127365 8432.572266 206.077927 15569.541016 207.062485 109462.109375 211.812988 5972.18457 226.407761 6268.29834 226.95105 22355.421875 230.078201 72555.664062 273.157043 15350.994141 317.144989 12557.407227 335.156952 536481.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344448 PEPMASS=313.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCC(N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O5/c1-21-12-7-10(8-13(22-2)14(12)18)9-17-6-4-3-5-11(16)15(19)20/h7-8,11,17-18H,3-6,9,16H2,1-2H3,(H,19,20) INCHIAUX=HETIGSBLNONNQA-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344448 SCANS=1421 52.743809 3141.880859 55.478802 3662.012207 56.050468 8143.257324 68.541817 3671.085938 71.500801 3262.271973 74.024681 3955.453125 78.047081 6608.26416 84.081329 674466.8125 92.547913 8726.62207 92.554527 13909.585938 101.107628 12909.507812 102.091454 8118.90332 106.041519 7576.811523 122.036949 7379.576172 123.044151 37531.769531 124.051872 19484.908203 129.102173 135330.671875 130.048874 8333.080078 130.086197 2334964.0 130.10611 12240.43457 146.886887 4424.583008 147.067078 7708.412598 147.081329 9974.538086 147.088364 29219.400391 147.093262 22601.548828 147.11261 4021655.75 147.132156 22737.285156 147.13681 29526.630859 147.143784 8993.665039 147.150803 5009.052246 151.038406 9074.119141 152.046173 22492.84375 166.028641 5379.462891 167.014145 13805.898438 167.032135 21998.308594 167.040543 61520.664062 167.046631 55425.738281 167.070084 9518441.0 167.09314 45482.644531 167.09964 64826.957031 167.108139 23506.185547 167.116394 15140.057617 182.134293 4056.924561 224.698471 3940.516357 250.092178 4596.414551 277.7146 5185.546875 313.175018 17307.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016344449 PEPMASS=335.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCC(N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O5/c1-21-12-7-10(8-13(22-2)14(12)18)9-17-6-4-3-5-11(16)15(19)20/h7-8,11,17-18H,3-6,9,16H2,1-2H3,(H,19,20) INCHIAUX=HETIGSBLNONNQA-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344449 SCANS=1422 56.047298 5448.643066 65.37458 6841.739258 69.343987 5760.935059 90.977058 15469.798828 92.552727 38195.898438 123.044037 16551.90625 124.052719 8450.544922 146.665466 6613.691406 150.052551 15081.305664 152.067993 87589.671875 158.96405 24878.134766 167.040649 30098.365234 167.070053 4410327.0 167.09285 17263.285156 167.099731 29298.925781 169.083435 30642.771484 169.094452 1472181.0 174.028229 15203.926758 188.986465 10677.388672 189.00676 23308.716797 189.016632 72342.546875 189.023743 62736.964844 189.051971 9571314.0 189.080353 43885.34375 189.087646 69161.15625 189.127365 8432.572266 206.077927 15569.541016 207.062485 109462.109375 211.812988 5972.18457 226.407761 6268.29834 226.95105 22355.421875 230.078201 72555.664062 273.157043 15350.994141 317.144989 12557.407227 335.156952 536481.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344450 PEPMASS=316.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H21NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)8-15-10(14(17)18)4-5-21-3/h6-7,10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1 INCHIAUX=MPIJSQIWOQQSME-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344450 SCANS=1423 56.050282 138823.0 61.01152 58173.636719 64.032013 18592.453125 65.768311 15395.893555 68.263603 15738.46582 68.798607 18284.339844 70.166901 20812.736328 78.047096 48606.242188 87.026917 21046.486328 87.477547 19762.941406 90.037666 186784.78125 92.551964 69147.992188 95.049713 26494.980469 100.021942 47878.835938 102.055443 156024.421875 104.053146 1247556.0 104.373657 17084.412109 104.557007 19542.335938 106.041656 53829.238281 118.032112 124731.976562 122.03672 49272.21875 123.043922 196284.734375 124.051788 80135.117188 132.047318 127303.828125 133.031708 1688399.375 134.036484 20821.953125 137.059921 32510.458984 150.058212 6377808.0 151.038742 50522.15625 152.046738 157288.71875 166.026306 21282.150391 167.016006 36934.988281 167.031815 88444.289062 167.040833 242162.859375 167.046829 228967.53125 167.070114 35128540.0 167.093048 151421.71875 167.099854 245888.6875 167.132202 32761.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344451 PEPMASS=316.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H21NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)8-15-10(14(17)18)4-5-21-3/h6-7,10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1 INCHIAUX=MPIJSQIWOQQSME-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344451 SCANS=1424 50.438728 67409.242188 52.032101 79180.03125 55.763988 73798.875 56.050259 395029.59375 64.211678 77810.296875 65.446136 73482.695312 66.403481 69327.039062 75.212379 99040.195312 78.047089 132010.4375 90.031998 169190.4375 90.037727 6983141.5 90.042191 127144.625 90.043503 223761.875 91.036453 362705.75 91.041328 1636435.625 92.548943 261474.9375 92.555199 183501.0 100.021942 1318396.375 101.025612 507509.0625 104.053146 163357.296875 105.056923 114881.78125 106.04142 170309.828125 118.032288 3755593.0 118.038803 65790.757812 119.036118 1452929.75 123.044479 521257.78125 124.047234 345750.125 125.054893 198535.75 129.102463 108035.25 129.126526 106566.148438 132.047729 3944718.25 132.058167 133941.5625 132.080597 121739.085938 133.031448 255111.84375 133.051575 1858601.625 134.035645 230302.765625 140.1436 273170.8125 141.102295 354541.375 145.060349 255430.6875 150.058228 18766902.0 151.061935 10060071.0 151.079193 159265.96875 152.046249 381912.84375 153.050171 329216.90625 167.040909 556367.625 167.07016 77289768.0 167.093002 291037.0 167.099854 499080.0 168.027435 156314.6875 168.043747 726389.5625 168.050369 653787.875 168.073502 116908616.0 171.174042 115405.820312 187.107574 351761.4375 188.070557 179066.234375 210.781784 96394.171875 226.180588 118866.960938 285.217651 317117.375 285.261292 119356.453125 317.243683 817055.8125 317.282257 203221.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344452 PEPMASS=316.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H21NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)8-15-10(14(17)18)4-5-21-3/h6-7,10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1 INCHIAUX=MPIJSQIWOQQSME-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344452 SCANS=1425 52.187981 110597.25 52.570911 103441.210938 56.050301 531825.3125 56.222832 122353.96875 70.55999 121633.242188 77.039703 204969.515625 78.047073 439607.46875 79.054749 151950.515625 90.03196 329152.84375 90.037758 12895456.0 92.550133 772396.25 94.587158 138784.875 100.021896 2424063.0 104.053238 459572.9375 105.69532 165693.578125 106.041603 170212.796875 118.02375 326297.59375 118.032303 6870611.0 123.044006 1528088.0 124.052353 709991.9375 132.037491 286482.5 132.047729 8163023.5 133.031448 730691.3125 134.036423 180203.6875 137.060059 199431.71875 150.058273 32520648.0 151.038605 214137.75 152.046768 1270533.0 167.008926 203989.84375 167.013641 186442.046875 167.023819 405417.78125 167.03183 484815.0 167.040771 1635203.25 167.046738 1459427.25 167.070175 235974944.0 167.093155 1043335.125 167.099915 1683221.75 167.108093 695997.8125 167.1241 258222.484375 179.879044 174143.25 242.669037 146916.234375 248.291275 147373.515625 312.862885 155202.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016344453 PEPMASS=316.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H21NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)8-15-10(14(17)18)4-5-21-3/h6-7,10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1 INCHIAUX=MPIJSQIWOQQSME-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344453 SCANS=1426 56.05027 60362.089844 56.137039 11378.764648 60.81036 17484.837891 64.403008 14287.448242 78.047249 24340.679688 90.031807 31955.367188 90.037727 969343.0 90.55809 12730.268555 92.548653 23094.380859 92.554062 33417.214844 95.049713 18054.957031 99.996063 14535.53125 100.021889 228676.625 104.053101 155876.21875 106.041634 24209.990234 106.432472 13642.866211 106.742577 15392.352539 116.071037 16574.777344 118.02375 24057.066406 118.032303 594335.5625 118.03878 12113.579102 122.036377 36325.382812 123.044006 125444.492188 124.052139 48557.324219 130.064926 21048.214844 132.047729 721513.625 133.03157 257342.375 144.102386 17110.923828 150.058243 4019358.5 151.038223 28896.658203 152.046677 93799.179688 167.015854 26252.511719 167.040695 165158.265625 167.046646 144910.9375 167.070145 25486244.0 167.093063 136542.890625 167.099731 177118.484375 167.108063 69378.414062 167.116714 34294.457031 167.133148 33781.976562 168.123047 16906.027344 240.718903 20822.175781 241.627594 18068.833984 316.282074 16517.716797 328.009399 16034.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016344454 PEPMASS=338.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H21NO5S/c1-19-11-6-9(7-12(20-2)13(11)16)8-15-10(14(17)18)4-5-21-3/h6-7,10,15-16H,4-5,8H2,1-3H3,(H,17,18)/t10-/m0/s1 INCHIAUX=MPIJSQIWOQQSME-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344454 SCANS=1427 59.675159 15561.722656 61.352131 14429.037109 64.398537 16068.079102 67.103981 16180.730469 74.48481 18364.527344 75.895943 17190.423828 76.720749 18923.771484 90.888458 16441.740234 92.550919 148760.71875 123.044388 34077.527344 124.036949 75550.382812 126.034554 27890.265625 127.019249 21609.027344 152.046005 30114.660156 155.013657 26368.154297 167.032883 27955.679688 167.070084 11305716.0 167.092773 62851.375 167.099564 79307.671875 172.039871 967636.5625 189.016663 67182.1875 189.051971 11423110.0 189.079163 48608.667969 189.087433 88615.171875 189.127136 24260.376953 200.109497 19482.050781 207.062256 169547.546875 230.078445 67651.28125 237.055527 32627.21875 250.548462 20722.173828 264.001587 20890.585938 276.102142 36893.414062 292.274017 450910.6875 294.290894 45000.632812 296.609924 22566.957031 338.1026 2023966.125 338.134308 33741.265625 338.278656 342563.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016344455 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N2O5/c1-20-11-6-9(7-12(21-2)13(11)17)8-16-5-3-4-10(15)14(18)19/h6-7,10,16-17H,3-5,8,15H2,1-2H3,(H,18,19) INCHIAUX=LFRHGWIRYASGOW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344455 SCANS=1428 53.922661 6576.389648 55.567329 7182.567871 59.299011 6152.252441 61.38282 6431.779785 65.354858 6458.493164 70.065804 150389.34375 71.434486 6379.82373 92.550484 28052.109375 93.730247 6923.349609 115.086761 360177.125 116.070763 920578.5625 120.003403 31055.402344 123.04422 12500.625977 133.097076 1521485.5 133.104843 25556.845703 152.04657 15492.0625 164.029221 155694.578125 166.037918 11060.804688 167.04039 27758.519531 167.070068 5116275.0 167.099625 36891.933594 183.608002 6773.401367 274.344788 7769.42041 299.159698 36261.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016344456 PEPMASS=321.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N2O5/c1-20-11-6-9(7-12(21-2)13(11)17)8-16-5-3-4-10(15)14(18)19/h6-7,10,16-17H,3-5,8,15H2,1-2H3,(H,18,19) INCHIAUX=LFRHGWIRYASGOW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344456 SCANS=1429 55.492619 6181.446289 68.381927 6681.477051 78.960098 6112.467285 123.044724 6418.508789 137.068481 14270.442383 137.346313 7385.916992 138.052383 270240.8125 138.063156 14299.160156 155.068863 7721.787109 155.078766 503685.375 155.097427 8990.111328 167.070023 1385872.375 189.016785 22485.298828 189.051941 3384710.25 189.079285 10589.899414 189.087555 25052.943359 206.079041 36886.429688 207.062195 53574.054688 210.017151 14703.000977 230.078232 15002.75 303.131073 22648.097656 304.115295 55163.679688 315.014618 9356.702148 321.102509 9950.597656 321.141205 302980.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344457 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCN)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N2O5/c1-20-11-6-9(7-12(21-2)13(11)17)8-16-10(14(18)19)4-3-5-15/h6-7,10,16-17H,3-5,8,15H2,1-2H3,(H,18,19) INCHIAUX=HFJLGZAHNDLFER-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344457 SCANS=1430 53.922661 6576.389648 55.567329 7182.567871 59.299011 6152.252441 61.38282 6431.779785 65.354858 6458.493164 70.065804 150389.34375 71.434486 6379.82373 92.550484 28052.109375 93.730247 6923.349609 115.086761 360177.125 116.070763 920578.5625 120.003403 31055.402344 123.04422 12500.625977 133.097076 1521485.5 133.104843 25556.845703 152.04657 15492.0625 164.029221 155694.578125 166.037918 11060.804688 167.04039 27758.519531 167.070068 5116275.0 167.099625 36891.933594 183.608002 6773.401367 274.344788 7769.42041 299.159698 36261.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016344458 PEPMASS=321.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCN)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N2O5/c1-20-11-6-9(7-12(21-2)13(11)17)8-16-10(14(18)19)4-3-5-15/h6-7,10,16-17H,3-5,8,15H2,1-2H3,(H,18,19) INCHIAUX=HFJLGZAHNDLFER-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344458 SCANS=1431 55.492619 6181.446289 68.381927 6681.477051 78.960098 6112.467285 123.044724 6418.508789 137.068481 14270.442383 137.346313 7385.916992 138.052383 270240.8125 138.063156 14299.160156 155.068863 7721.787109 155.078766 503685.375 155.097427 8990.111328 167.070023 1385872.375 189.016785 22485.298828 189.051941 3384710.25 189.079285 10589.899414 189.087555 25052.943359 206.079041 36886.429688 207.062195 53574.054688 210.017151 14703.000977 230.078232 15002.75 303.131073 22648.097656 304.115295 55163.679688 315.014618 9356.702148 321.102509 9950.597656 321.141205 302980.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344459 PEPMASS=332.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccccc2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO5/c1-23-15-9-13(10-16(24-2)17(15)20)11-19-14(18(21)22)8-12-6-4-3-5-7-12/h3-7,9-10,14,19-20H,8,11H2,1-2H3,(H,21,22) INCHIAUX=CHKBQZCYQXDLSQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344459 SCANS=1432 53.222118 63543.449219 54.302872 63846.847656 78.047173 237560.328125 92.551826 123067.75 101.443527 83248.375 103.054459 203366.28125 103.5783 86329.03125 106.041199 167324.46875 107.049309 229653.328125 120.080917 15369448.0 123.044083 1040441.625 124.052101 565700.5625 131.049393 486475.5625 133.031891 133725.453125 134.036621 95686.265625 137.05896 97965.445312 149.059418 699994.625 151.03891 218456.515625 152.046677 572414.75 163.999512 85883.960938 166.027756 119493.289062 166.086121 18562640.0 167.031998 425557.59375 167.040543 1146515.125 167.046616 920969.4375 167.070129 175066464.0 167.093018 976966.4375 167.09964 1127667.625 167.108154 415012.4375 167.125244 186670.078125 168.123642 185114.140625 179.414658 89889.515625 214.969894 184202.234375 228.823807 90026.414062 238.020752 96876.96875 332.261017 127251.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016344460 PEPMASS=332.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccccc2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO5/c1-23-15-9-13(10-16(24-2)17(15)20)11-19-14(18(21)22)8-12-6-4-3-5-7-12/h3-7,9-10,14,19-20H,8,11H2,1-2H3,(H,21,22) INCHIAUX=CHKBQZCYQXDLSQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344460 SCANS=1433 55.019001 39962.769531 64.031868 40564.910156 66.542908 28815.675781 68.835747 32105.462891 78.047157 127811.742188 79.055008 65372.757812 81.066589 33185.175781 91.055008 44735.722656 92.552177 208214.109375 93.490997 34204.917969 94.859077 31419.384766 95.049538 36919.933594 97.109833 31425.394531 103.054657 95158.40625 106.041603 113243.1875 107.049263 70933.15625 120.080933 8227606.0 122.036423 85148.171875 123.044159 560591.5625 124.052078 231079.984375 131.049438 270186.53125 137.059708 54979.894531 138.563507 40847.457031 142.988419 37238.828125 149.059402 417421.9375 151.038925 159622.125 152.046646 420631.78125 166.086151 9725689.0 166.115097 64372.0625 167.014771 97554.367188 167.032761 165216.328125 167.040405 623685.1875 167.0466 463675.1875 167.070145 91317448.0 167.092926 488261.125 167.099548 589918.5625 167.1082 235642.21875 167.116379 132796.578125 331.506409 41822.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016344461 PEPMASS=332.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccccc2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO5/c1-23-15-9-13(10-16(24-2)17(15)20)11-19-14(18(21)22)8-12-6-4-3-5-7-12/h3-7,9-10,14,19-20H,8,11H2,1-2H3,(H,21,22) INCHIAUX=CHKBQZCYQXDLSQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344461 SCANS=1434 61.459671 6570.644043 64.110771 4771.203125 73.187691 5102.659668 74.024353 14020.259766 75.027023 9278.660156 78.04702 14899.642578 80.54847 5144.79834 82.808098 4690.685059 87.020737 4938.683594 92.026398 6290.246094 92.548378 9961.211914 92.554352 11959.414062 95.049698 6617.290527 102.055237 8444.827148 103.054558 12690.400391 106.041786 9830.0625 107.050049 7281.335449 120.080933 1151949.875 122.036667 5607.941895 123.044006 82888.15625 124.052063 28346.75 131.049316 39456.601562 133.03157 79859.726562 134.036087 6608.00293 137.060272 9166.667969 149.026718 6453.325195 149.059601 39874.042969 151.038895 15977.513672 152.046585 53026.921875 166.054611 97310.578125 166.086212 1208190.75 167.008636 7874.371094 167.015564 5762.67041 167.024277 12829.416016 167.032318 35901.226562 167.040848 89970.4375 167.04686 87692.757812 167.070145 12215180.0 167.093719 38509.019531 167.09996 81759.898438 167.108261 26477.904297 167.124786 11650.623047 183.065063 37424.777344 216.967911 9086.014648 238.25325 52925.351562 272.238922 8985.104492 284.257538 11008.402344 286.256104 59719.515625 332.261536 131763.1875 332.296906 6040.382812 337.406891 5955.829102 END IONS BEGIN IONS TITLE=CCMSLIB00016344462 PEPMASS=354.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccccc2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO5/c1-23-15-9-13(10-16(24-2)17(15)20)11-19-14(18(21)22)8-12-6-4-3-5-7-12/h3-7,9-10,14,19-20H,8,11H2,1-2H3,(H,21,22) INCHIAUX=CHKBQZCYQXDLSQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344462 SCANS=1435 53.80191 9553.265625 53.926552 8204.53125 61.533539 8950.647461 62.257881 10063.047852 67.294632 8526.303711 69.571152 8737.314453 78.047234 15690.365234 81.755661 9146.487305 88.091438 11239.863281 89.197517 10236.638672 92.548309 21956.888672 92.554321 28073.748047 114.129059 10061.849609 123.044159 42495.191406 124.052231 28755.349609 142.062775 34559.460938 147.360046 12384.764648 152.046768 25828.939453 167.016129 14237.395508 167.040909 77970.820312 167.070175 11286360.0 167.092896 44364.84375 167.099945 80190.375 174.028473 13218.085938 188.049927 19168.072266 188.068085 1226368.375 189.016937 77604.742188 189.023804 72393.257812 189.052078 10138278.0 189.080353 41568.183594 189.087738 69206.90625 201.076141 37127.535156 206.078156 66819.140625 207.062729 118831.101562 230.078415 70613.671875 277.9617 11210.890625 292.129333 37979.683594 336.12149 18503.994141 354.085571 29209.710938 354.130737 1664531.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344463 PEPMASS=282.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CCCC2C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO5/c1-19-11-6-9(7-12(20-2)13(11)16)8-15-5-3-4-10(15)14(17)18/h6-7,10,16H,3-5,8H2,1-2H3,(H,17,18) INCHIAUX=IGMCFZRKNNENGN-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344463 SCANS=1436 53.039551 10066.786133 53.732761 8457.34668 57.82428 11294.731445 70.061943 25290.279297 70.065887 705546.5625 70.068909 9428.075195 78.047119 33029.289062 79.405632 9089.727539 83.047256 9071.09668 92.026581 13872.220703 92.549713 58218.734375 92.555992 20249.652344 95.049843 12116.167969 103.650421 11371.137695 106.041496 22163.630859 116.070847 10184349.0 116.084099 58320.246094 116.087914 62277.195312 116.092323 18215.767578 122.036797 32317.271484 123.044167 152139.28125 124.052101 52419.753906 134.036453 11678.858398 137.059662 13198.655273 142.004913 12612.603516 151.038925 46057.261719 152.04686 90503.476562 167.01474 40862.203125 167.040543 202821.21875 167.04657 153772.578125 167.070175 33268428.0 167.09285 194925.8125 167.099625 236774.9375 167.108093 90661.804688 167.116394 50779.921875 168.121246 11388.589844 168.307419 11070.286133 236.210983 14218.044922 282.133514 106759.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016344464 PEPMASS=304.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CCCC2C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO5/c1-19-11-6-9(7-12(20-2)13(11)16)8-15-5-3-4-10(15)14(17)18/h6-7,10,16H,3-5,8H2,1-2H3,(H,17,18) INCHIAUX=IGMCFZRKNNENGN-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344464 SCANS=1437 50.984871 14560.894531 53.418579 10842.228516 61.176689 12706.698242 61.288361 13043.634766 61.608521 12761.508789 76.027473 17648.367188 88.235367 13441.634766 88.485733 16884.441406 90.055519 23196.480469 92.047501 52555.964844 92.550423 54480.414062 93.733467 13618.269531 108.718063 15015.061523 123.043907 36960.582031 136.036896 239877.78125 138.052429 2371867.5 150.052689 19229.996094 167.040543 76716.398438 167.070145 10547850.0 167.092972 44910.15625 167.099655 62006.828125 168.072617 18890.828125 169.077545 16526.939453 189.016983 57412.773438 189.052048 8161485.0 191.068329 65803.859375 199.421021 16393.277344 199.643219 15323.001953 202.118698 18615.253906 207.062592 97796.65625 214.969864 174506.953125 230.077682 46747.375 258.1091 146336.1875 269.54425 16445.271484 276.119781 48608.292969 304.043457 47959.335938 304.115112 8960149.0 304.171082 44638.867188 304.187439 50191.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016344465 PEPMASS=272.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CO)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H17NO6/c1-18-9-3-7(4-10(19-2)11(9)15)5-13-8(6-14)12(16)17/h3-4,8,13-15H,5-6H2,1-2H3,(H,16,17) INCHIAUX=JHXWCDPUHUISAT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344465 SCANS=1438 54.289249 8305.661133 54.785351 7356.989746 56.374741 7947.939453 58.250881 9062.310547 60.045319 56373.703125 64.031563 11610.817383 78.046944 41658.183594 79.054893 13299.662109 79.250107 8887.50293 88.039688 30607.412109 92.551537 47682.632812 95.049561 11124.96582 102.353569 9895.125 106.041946 39244.316406 106.050041 315202.3125 122.036781 17786.783203 123.04409 183579.03125 124.052002 51335.914062 126.84565 10128.111328 134.036316 16533.941406 137.059052 20872.125 151.038818 38662.148438 152.046631 103435.335938 167.023438 35898.648438 167.032196 51953.496094 167.040634 163121.671875 167.046677 137023.34375 167.07016 23745270.0 167.093277 90674.304688 167.099716 159055.65625 167.108185 56713.796875 167.126083 25449.712891 177.356308 9890.570312 226.254242 17127.416016 272.258728 62226.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016344466 PEPMASS=286.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO6/c1-7(15)11(13(17)18)14-6-8-4-9(19-2)12(16)10(5-8)20-3/h4-5,7,11,14-16H,6H2,1-3H3,(H,17,18) INCHIAUX=PRQLJQOKKWDAMD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344466 SCANS=1439 51.078751 12116.679688 56.050331 44571.785156 74.060753 350486.1875 78.047173 35462.207031 90.977043 21775.746094 92.55056 49179.289062 100.911942 15342.900391 102.048859 8615.444336 102.05529 331571.78125 102.06218 12610.329102 106.041512 46936.089844 107.049843 14746.12793 110.212173 12947.302734 120.065659 1750314.5 121.936211 15176.678711 122.037003 40759.042969 123.044006 193954.78125 124.052063 77827.539062 137.059387 22341.353516 151.038589 31117.875 152.046936 98626.820312 166.449112 14871.821289 167.03215 74080.609375 167.040344 195289.546875 167.04657 138961.40625 167.070145 30900774.0 167.093018 195633.6875 167.099472 195314.203125 167.108231 71069.054688 167.124771 38983.085938 190.446609 13687.695312 268.784119 13803.126953 299.358856 16132.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016344467 PEPMASS=286.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO6/c1-7(15)11(13(17)18)14-6-8-4-9(19-2)12(16)10(5-8)20-3/h4-5,7,11,14-16H,6H2,1-3H3,(H,17,18) INCHIAUX=PRQLJQOKKWDAMD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344467 SCANS=1440 60.045219 40183.734375 67.054733 6774.550293 70.065666 4284.550293 72.081268 4887.553223 72.853012 2451.958252 77.214211 2353.882812 78.047127 3810.445801 78.899452 2539.430908 81.070343 7599.115723 83.085922 5977.696289 84.081284 8369.462891 92.554131 8752.541016 95.08577 10043.098633 97.101509 6766.020508 100.069939 2793.451416 100.075996 10966.269531 102.055313 43598.152344 106.04174 4159.717773 111.045143 3606.242188 114.055077 3170.585449 116.070709 15232.97168 118.086441 10074.532227 119.090042 4081.739014 120.06559 354748.65625 120.080383 16111.931641 120.0896 5170.752441 123.04409 21332.253906 124.051437 9012.776367 128.070572 145448.671875 128.080292 3774.023193 129.952377 2703.748535 133.031418 2446.27832 137.059692 18870.642578 137.132065 3908.131348 149.167419 2446.322266 150.058075 9330.400391 152.0466 10773.848633 167.040649 17968.417969 167.070068 2828623.5 167.092743 14719.542969 167.09967 17692.140625 168.073395 293075.6875 169.075256 476313.78125 222.220627 12994.224609 240.23172 11722.671875 240.268707 12652.84082 245.184738 3350.550293 268.198456 2128.074463 268.226624 80859.929688 286.237366 253449.671875 286.272858 23858.533203 286.308014 8243.705078 291.66571 3131.54126 END IONS BEGIN IONS TITLE=CCMSLIB00016344468 PEPMASS=308.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO6/c1-7(15)11(13(17)18)14-6-8-4-9(19-2)12(16)10(5-8)20-3/h4-5,7,11,14-16H,6H2,1-3H3,(H,17,18) INCHIAUX=PRQLJQOKKWDAMD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344468 SCANS=1441 54.51487 5413.592285 68.374451 5671.07666 92.552757 31274.988281 123.044098 24508.53125 124.037163 31456.033203 124.052116 8585.574219 142.047379 759884.375 152.046631 13447.326172 167.040817 39364.539062 167.070129 5362263.5 167.092941 21824.392578 167.099838 35027.789062 174.028671 7778.513672 176.065262 23361.855469 177.069061 61861.136719 189.006866 10256.123047 189.016571 37272.4375 189.023804 29467.486328 189.052017 4688253.0 189.080551 18007.994141 189.087646 33657.425781 190.060028 27777.804688 191.05162 6337.532715 191.067825 30789.912109 202.084991 10547.824219 207.062576 66847.585938 225.253006 7050.458008 230.078003 39734.070312 246.110474 10290.959961 247.057205 9523.105469 264.084076 79715.632812 290.099121 28618.486328 308.109924 964999.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344469 PEPMASS=371.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C20H22N2O5/c1-26-17-7-12(8-18(27-2)19(17)23)10-21-16(20(24)25)9-13-11-22-15-6-4-3-5-14(13)15/h3-8,11,16,21-23H,9-10H2,1-2H3,(H,24,25) INCHIAUX=IXISFPAYVWLYKU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344469 SCANS=1442 51.311039 20410.173828 51.404709 23417.4375 51.422508 21143.519531 57.461311 20404.111328 58.065781 37136.492188 69.899246 24135.976562 78.574074 25219.755859 85.814728 24667.949219 92.55304 49802.175781 107.456146 24621.507812 111.467018 26700.021484 115.055008 37406.125 116.071098 51903.398438 118.0644 49500.152344 121.423737 25556.207031 123.044113 60681.691406 130.065109 162909.78125 130.960098 24968.474609 132.080826 88902.898438 135.760742 27216.646484 142.06459 28755.015625 142.158936 133368.546875 143.072784 34633.621094 144.080765 202657.859375 146.060013 1073103.0 159.091446 150010.125 167.041107 74536.429688 167.07016 12058941.0 168.07373 103418.96875 170.060226 30622.761719 182.464478 28494.839844 188.036392 50417.015625 188.070465 8633346.0 188.104813 43645.78125 200.069214 30570.791016 205.076035 53865.117188 205.096924 3332154.5 226.252823 355366.15625 298.870728 30389.876953 308.125031 41791.394531 354.131989 72874.726562 371.325775 447247.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016344470 PEPMASS=371.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C20H22N2O5/c1-26-17-7-12(8-18(27-2)19(17)23)10-21-16(20(24)25)9-13-11-22-15-6-4-3-5-14(13)15/h3-8,11,16,21-23H,9-10H2,1-2H3,(H,24,25) INCHIAUX=IXISFPAYVWLYKU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:2143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344470 SCANS=1443 54.15033 1817.092773 65.565109 2353.609375 76.112396 2092.324707 85.048027 2361.005859 90.977097 4255.092285 92.553062 3041.924072 95.626869 2065.57251 120.176918 2265.989746 142.158981 15080.632812 159.323608 2149.626465 167.070129 35123.515625 188.070465 21709.951172 205.096741 16984.220703 226.252777 33008.292969 261.960663 5295.123047 343.321594 2462.382324 349.990051 2568.333984 371.325317 78170.335938 376.854919 2543.179443 END IONS BEGIN IONS TITLE=CCMSLIB00016344471 PEPMASS=393.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C20H22N2O5/c1-26-17-7-12(8-18(27-2)19(17)23)10-21-16(20(24)25)9-13-11-22-15-6-4-3-5-14(13)15/h3-8,11,16,21-23H,9-10H2,1-2H3,(H,24,25) INCHIAUX=IXISFPAYVWLYKU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344471 SCANS=1444 56.66008 8864.753906 59.522861 10105.024414 59.580231 8247.96875 69.588417 11755.505859 91.395851 12649.918945 92.55069 26409.191406 96.00602 149103.84375 123.044128 19737.160156 151.0383 17152.660156 152.046829 23053.710938 167.040436 46418.449219 167.070114 5983799.5 167.09996 40467.609375 181.073227 51200.734375 182.057465 416851.15625 189.006485 19499.787109 189.016937 47150.277344 189.052002 6470403.5 190.059738 77731.875 191.067551 17493.205078 196.262161 12335.21582 201.076004 20062.171875 203.635529 15058.599609 206.078262 81353.453125 207.062729 66053.148438 210.052292 601544.375 218.078308 73124.40625 227.078735 2787839.75 230.078339 29730.664062 236.08905 86227.265625 262.06842 394405.75 280.078979 24685.0 320.125031 56279.636719 331.141632 38695.941406 332.125366 43874.261719 348.119934 54849.007812 375.130371 18053.726562 376.116089 65427.832031 393.141388 2272221.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344472 PEPMASS=348.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)cc2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO6/c1-24-15-8-12(9-16(25-2)17(15)21)10-19-14(18(22)23)7-11-3-5-13(20)6-4-11/h3-6,8-9,14,19-21H,7,10H2,1-2H3,(H,22,23) INCHIAUX=ZLEHYNOCFHMSJK-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344472 SCANS=1445 67.695374 65542.0625 78.047279 137666.953125 90.977028 338282.90625 91.054993 125322.40625 92.551804 106310.75 106.042023 140785.59375 119.049477 616154.3125 120.251694 70982.070312 122.036377 88752.125 123.044167 1755905.875 124.052513 222055.953125 134.036987 128976.132812 136.075607 6797907.5 137.059311 124685.867188 147.043793 843827.4375 151.038528 117035.984375 152.047012 387344.03125 158.96405 283989.75 165.054596 8568987.0 166.864258 79028.5 167.00853 112265.054688 167.013748 90478.445312 167.02449 99304.96875 167.031998 261530.5 167.041 653749.875 167.07019 105344704.0 167.092819 406288.625 167.100021 806301.3125 167.116714 107871.28125 167.124329 131644.125 170.6409 78556.257812 182.08107 12930340.0 226.949799 86244.257812 236.448975 67253.007812 246.991165 63076.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344473 PEPMASS=370.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)cc2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO6/c1-24-15-8-12(9-16(25-2)17(15)21)10-19-14(18(22)23)7-11-3-5-13(20)6-4-11/h3-6,8-9,14,19-21H,7,10H2,1-2H3,(H,22,23) INCHIAUX=ZLEHYNOCFHMSJK-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344473 SCANS=1446 69.320267 5586.689941 71.982689 7609.782227 74.37735 7617.032715 92.548203 6908.462402 92.553886 6247.001465 105.527672 6706.239746 117.321251 6740.800781 117.879128 5731.273438 123.04377 6671.037598 134.986389 5780.555176 137.378281 5949.533691 149.353973 5873.964355 158.057312 10572.74707 167.041061 15158.707031 167.07019 2467901.25 167.099838 19454.828125 189.016953 18953.896484 189.052109 2756850.75 204.043747 14552.081055 204.063019 325112.8125 206.078537 27298.451172 207.062546 41174.117188 230.078232 23489.199219 308.125458 12351.787109 331.72464 5933.252441 370.125641 617204.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344474 PEPMASS=284.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)C)cc(OC)c1O INCHI=InChI=1S/C14H21NO5/c1-8(2)12(14(17)18)15-7-9-5-10(19-3)13(16)11(6-9)20-4/h5-6,8,12,15-16H,7H2,1-4H3,(H,17,18) INCHIAUX=QXBGVDVTBBNJGF-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch1_P1_A7.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344474 SCANS=1447 51.023941 39328.632812 53.003399 50511.582031 54.389141 43647.808594 55.988152 45660.90625 63.023918 61700.191406 64.031822 99740.390625 66.047241 69869.375 70.748497 52401.183594 72.077812 82410.835938 72.081528 966073.0 72.9627 49783.105469 77.039238 122156.664062 78.047043 849489.25 78.810448 52696.699219 79.054741 193457.03125 81.034523 55055.875 83.902443 54277.59375 88.883392 53611.460938 90.03756 661722.875 92.026527 60207.304688 92.548912 209423.859375 92.554932 130366.21875 94.041389 60725.167969 95.049622 284168.21875 96.056931 89780.515625 103.362801 57285.191406 105.033379 133102.640625 106.041473 667336.8125 107.049492 158699.1875 109.028503 117833.507812 109.06546 89252.539062 118.032333 757135.25 118.086441 1757665.5 120.021782 77876.984375 122.036331 347618.40625 123.037262 102277.703125 123.044067 3928761.75 123.053177 117578.804688 123.171539 66250.53125 124.052116 1392263.625 125.368477 71049.992188 128.070496 481640.375 134.036713 351833.96875 135.043732 125713.96875 136.050797 85706.507812 137.060135 320582.6875 151.038605 813535.0625 152.046783 1506778.0 166.033905 147316.984375 167.006622 260614.171875 167.023468 340134.9375 167.032166 718310.125 167.04071 1898530.5 167.046677 1624483.5 167.070175 277352608.0 167.093048 1452418.625 167.099747 1878829.375 167.108276 608262.375 167.116272 380789.40625 167.125473 360097.34375 167.149399 107111.523438 168.04158 113802.039062 168.07399 78905.4375 168.116455 118815.304688 238.25293 701343.5625 284.257629 1162189.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344475 PEPMASS=290.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20NO8P/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-18(15,16)17/h5-14H,1-4H2,(H2,15,16,17)/t5-,6+,7+,8+/m0/s1 INCHIAUX=IHPNEVVFVDYPBX-LXGUWJNJSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344475 SCANS=1448 69.034492 1949.583984 81.07029 7156.872559 85.277977 2165.374512 87.160294 2004.1521 90.976997 7361.689453 91.054176 2717.276611 92.550888 2403.29834 95.085922 2491.777344 102.49839 2147.506348 105.070267 29176.638672 121.064453 2908.119141 122.060432 1988.527954 126.03138 20860.066406 134.096481 30347.925781 135.044159 3189.87915 137.05896 3971.861816 138.031342 24543.796875 152.047409 2934.979004 154.085358 2416.436035 158.963989 3516.224609 162.65416 2428.837891 168.04129 2930.567627 175.62352 1862.299438 176.030045 2224.342529 176.047424 3888.301514 182.296936 2393.34375 226.456253 1919.466553 272.088989 19284.664062 290.099243 141614.65625 290.132812 2894.595947 290.211609 8298.273438 290.24765 9969.874023 290.282623 58689.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016344476 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C17H26N2O6/c1-25-11-2-3-13-12(6-11)10(7-19-13)4-5-18-8-14(21)16(23)17(24)15(22)9-20/h2-3,6-7,14-24H,4-5,8-9H2,1H3/t14-,15+,16+,17+/m0/s1 INCHIAUX=DNVIUIZPAOKTNU-YLFCFFPRSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344476 SCANS=1449 50.799938 3342.015137 52.982811 2845.587402 53.2831 3637.636719 53.41642 2827.526123 58.510571 2981.201172 71.614853 3249.09668 77.870667 3160.513428 92.548523 6521.114746 92.554459 9428.003906 93.004662 3468.823486 99.221138 3307.847168 99.363541 3692.186768 101.864601 3235.821045 105.057137 5128.956543 111.044296 7151.544434 116.070663 3768.675537 117.964912 4119.408691 129.054153 4120.58252 134.032349 6998.113281 143.072693 7595.187012 143.090805 3625.217041 148.075668 23855.470703 156.014465 27764.914062 158.080933 6000.933105 159.067642 32161.177734 160.468201 3472.058594 162.091171 44663.796875 164.091949 5186.181641 174.060394 10764.189453 174.091187 1851337.875 176.066925 32574.896484 176.091629 22066.126953 182.102127 86634.9375 193.348297 3806.80542 194.102173 623179.4375 355.095398 7957.516602 355.18576 1379319.125 355.278351 13542.217773 END IONS BEGIN IONS TITLE=CCMSLIB00016344477 PEPMASS=377.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C17H26N2O6/c1-25-11-2-3-13-12(6-11)10(7-19-13)4-5-18-8-14(21)16(23)17(24)15(22)9-20/h2-3,6-7,14-24H,4-5,8-9H2,1H3/t14-,15+,16+,17+/m0/s1 INCHIAUX=DNVIUIZPAOKTNU-YLFCFFPRSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344477 SCANS=1450 58.332191 2321.789551 71.982643 3331.132568 83.622208 2514.559814 85.019112 3766.419922 90.888977 2238.611816 90.977058 12766.571289 92.550407 2939.59668 94.290703 3147.310791 104.992577 9217.986328 137.373093 2414.501709 138.617432 2159.959229 145.503784 2310.905273 156.014481 7701.477051 158.963852 10395.611328 159.774155 2431.985596 165.13533 2313.643066 172.979172 14491.194336 176.065842 14935.859375 178.071594 3007.886475 182.194443 2554.145996 187.05748 9124.669922 198.049789 7728.470703 224.046173 5728.469238 240.96637 4774.740234 348.709229 2880.410889 377.167572 829928.5625 377.266388 5707.751465 END IONS BEGIN IONS TITLE=CCMSLIB00016344478 PEPMASS=276.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3O5/c15-5-9(17)11(19)10(18)8(16)4-12-2-1-7-3-13-6-14-7/h3,6,8-12,15-19H,1-2,4-5H2,(H,13,14)/t8-,9+,10+,11+/m0/s1 INCHIAUX=TTXVNMPAJYLPQP-LNFKQOIKSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344478 SCANS=1451 53.4352 1986.299316 57.034069 2341.175049 60.942589 1914.418579 68.050133 2223.078125 69.03405 5120.308594 69.037514 4567.564453 81.034248 3050.213867 83.04966 4216.076172 83.060966 129706.140625 83.065338 2022.802612 88.391823 1944.059937 88.652298 2362.509521 92.550072 5486.671875 95.054817 4710.458008 95.060806 72756.484375 95.066772 4813.291992 102.542252 2228.167969 105.069847 2413.8396 107.350647 2532.38501 111.044121 5999.171875 112.079521 4500.572754 112.087097 61409.109375 116.071114 2511.493408 117.602982 2385.615723 121.064972 6927.016602 121.671204 2531.371582 124.08699 80076.71875 138.10228 19814.890625 140.037247 10216.642578 154.097031 6576.168945 162.1026 12719.18457 164.091507 12126.287109 174.1017 4697.862793 176.091644 51589.636719 176.117905 8024.231445 178.743912 2571.968262 182.102737 17308.320312 194.088196 1821.247803 194.102142 95007.125 204.113022 7139.577637 243.023392 2222.286621 258.144379 91591.828125 263.136993 2717.519287 276.09137 15774.097656 276.154999 2350813.75 276.218719 13860.908203 276.235657 7424.394043 276.268127 29824.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016344479 PEPMASS=276.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3O5/c15-5-9(17)11(19)10(18)8(16)4-12-2-1-7-3-13-6-14-7/h3,6,8-12,15-19H,1-2,4-5H2,(H,13,14)/t8-,9+,10+,11+/m0/s1 INCHIAUX=TTXVNMPAJYLPQP-LNFKQOIKSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344479 SCANS=1452 61.691761 1873.702515 69.034103 6005.974609 69.037453 4859.224609 76.830093 2343.123047 78.922501 2595.736572 82.053993 2710.801514 83.060989 167007.046875 83.06546 2684.959717 92.550659 4507.784668 94.007172 3091.216064 95.054787 5026.224121 95.060806 96042.179688 98.060432 2280.467285 105.070267 3604.672363 110.060219 4098.057617 111.04438 7467.623047 112.087196 76671.539062 116.071053 4576.762695 121.06443 4506.071289 124.087051 96460.445312 126.031433 3658.093018 129.054779 5139.26709 134.589417 3056.99585 138.102463 24141.589844 140.037415 7284.887695 140.070602 3020.751465 154.097183 11281.708008 158.081268 5371.233398 162.10257 16787.884766 164.091782 10621.003906 174.10231 5639.016113 176.091599 63789.691406 176.116486 13710.146484 182.102234 26971.65625 192.111984 3103.069336 192.232864 2980.171875 194.088303 2438.565918 194.102142 118416.40625 204.112976 10108.609375 226.226669 2504.239746 258.14444 107818.796875 258.172028 3974.182129 270.309845 2906.889893 276.092041 15805.378906 276.106049 16352.163086 276.155121 2976375.25 276.218628 19595.896484 276.235962 9511.585938 276.268799 15495.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344480 PEPMASS=276.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3O5/c15-5-9(17)11(19)10(18)8(16)4-12-2-1-7-3-13-6-14-7/h3,6,8-12,15-19H,1-2,4-5H2,(H,13,14)/t8-,9+,10+,11+/m0/s1 INCHIAUX=TTXVNMPAJYLPQP-LNFKQOIKSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344480 SCANS=1453 54.514511 2086.790283 62.739361 1883.244263 69.034111 3470.745117 69.037483 4609.796387 70.642258 2204.776123 83.060944 150688.140625 83.065262 2027.196167 90.97728 3121.74585 91.138039 2311.442383 92.551147 5303.103027 95.054779 4870.897949 95.060783 98865.078125 98.721931 2819.162598 107.060661 3305.733643 110.060364 3193.958008 111.044022 6649.594727 112.087097 75059.09375 112.094749 4456.233887 116.070908 3558.439453 124.086937 85267.78125 129.05455 3098.487549 133.118393 2414.424561 138.102463 25411.441406 154.097397 6280.59375 158.081345 3094.746582 162.102234 15451.55957 164.091507 10463.605469 174.101883 4454.902344 176.091537 53648.8125 176.117752 8576.796875 182.102325 21976.832031 194.088196 2860.179199 194.102066 116012.890625 204.112885 9069.900391 257.786987 2645.544189 258.14444 104315.460938 258.172211 4822.30957 276.091553 18671.394531 276.154877 2844378.0 276.218536 16237.634766 276.236145 8112.562988 276.270142 9313.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016344481 PEPMASS=304.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H21NO8S/c1-10(2-3-19(16,17)18)4-6(12)8(14)9(15)7(13)5-11/h6-9,11-15H,2-5H2,1H3,(H,16,17,18)/t6-,7+,8+,9+/m0/s1 INCHIAUX=VHQAIFIBDLDLTK-JQCXWYLXSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344481 SCANS=1454 57.034382 10017.707031 58.065891 16145.545898 60.677021 6133.070312 61.029228 18196.824219 69.034119 34519.3125 70.065773 12143.828125 73.029221 6628.909668 75.829643 5579.871094 76.025146 11386.43457 81.034103 54766.519531 82.946907 5029.984375 83.049622 27167.773438 85.028839 41096.125 86.729973 6386.21875 87.044487 15940.74707 92.549004 9355.212891 92.554024 11187.625977 99.044548 11588.074219 100.076103 10233.69043 103.039284 60171.347656 104.089882 6405.149902 105.713989 7164.479492 111.044518 66923.242188 122.026909 58617.707031 123.068031 10451.682617 129.05455 46428.710938 138.022141 10118.402344 140.037415 966627.5625 141.078812 12547.085938 152.037415 2051893.125 159.089081 52517.789062 165.075424 7761.782227 166.053055 719693.5625 178.052689 51550.796875 182.048019 148963.21875 190.107254 31528.490234 192.051788 5771.814941 194.048126 8701.416992 204.06842 25086.052734 204.122925 7669.630371 206.048187 10494.195312 208.06369 74455.695312 208.118561 8280.425781 212.059158 8550.862305 220.062347 7310.040527 232.063477 74364.320312 235.315491 6338.864258 238.073563 25748.037109 250.074295 44228.011719 268.084167 117517.109375 286.094971 1548899.625 304.033356 42223.003906 304.047607 35470.328125 304.105499 6299399.5 304.161499 32510.197266 304.177979 46226.992188 304.267639 10703.054688 304.29953 23267.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016344482 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H21NO8S/c1-10(2-3-19(16,17)18)4-6(12)8(14)9(15)7(13)5-11/h6-9,11-15H,2-5H2,1H3,(H,16,17,18)/t6-,7+,8+,9+/m0/s1 INCHIAUX=VHQAIFIBDLDLTK-JQCXWYLXSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344482 SCANS=1455 58.06591 4163.388184 81.520683 3254.889404 88.075882 2502.447021 94.355309 2737.602295 115.20607 2686.822021 130.977005 13513.637695 143.031296 3370.501953 162.019363 194063.125 169.047394 3379.491211 173.041977 7593.902344 174.019424 122865.46875 178.107132 7431.833984 187.057587 18246.914062 188.034988 30297.96875 190.107544 3475.148926 196.118057 33133.414062 200.08876 24380.630859 204.030197 4372.723145 204.123703 23429.632812 208.117737 9659.875977 215.009338 4266.625 218.09967 522078.03125 222.133514 63518.710938 230.045227 4014.764648 230.099167 4698.116699 254.04631 3705.503418 261.796051 3080.098877 274.386658 2749.029297 290.067352 4611.41748 308.040649 4135.591797 308.076996 131022.234375 325.985138 6305.43457 326.007111 16656.873047 326.023712 15472.916016 326.087524 2370096.25 326.152649 11431.137695 326.168121 19655.533203 326.243744 4609.888184 326.305878 5879.664062 326.377075 6879.290527 END IONS BEGIN IONS TITLE=CCMSLIB00016344483 PEPMASS=286.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C14H23NO5/c16-9-12(18)14(20)13(19)11(17)8-15-7-6-10-4-2-1-3-5-10/h1-5,11-20H,6-9H2/t11-,12+,13+,14+/m0/s1 INCHIAUX=ZVJSXNVEOGZGAJ-REWJHTLYSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344483 SCANS=1456 61.345291 2010.175049 69.034088 10318.125977 70.295311 2360.256592 71.540283 3725.602539 72.109001 2107.891602 83.049744 6144.687012 85.028831 7330.765137 86.296249 2382.083008 87.044479 2754.30127 92.552292 8907.441406 99.044449 2869.130859 103.039391 11200.581055 105.070213 367105.21875 111.044281 9712.807617 116.847519 2742.938232 117.069588 3947.019531 117.235863 2349.179443 120.080566 2541.629883 122.096497 32874.636719 124.579781 2731.809082 129.054703 10726.200195 131.085037 4292.620605 134.085861 3683.250244 134.096329 172802.234375 134.106812 5973.312012 137.059509 5026.994629 138.06308 9676.818359 148.111954 33091.089844 155.089279 3685.979736 156.014832 3442.199219 160.11203 8623.895508 164.093414 4280.968262 164.106949 14360.977539 172.111511 3921.121582 176.065765 24272.876953 176.091553 8051.929688 177.068771 40027.566406 190.122589 4365.23584 202.12323 3014.819092 214.122314 3240.557129 220.133469 7559.763672 220.432098 2483.752686 222.113434 2503.540527 228.689514 2202.673828 232.133163 6582.156738 250.143814 26657.804688 251.200821 2705.298584 259.337738 2400.071777 268.1539 265230.5625 286.099762 10977.985352 286.164459 1883652.25 286.231384 13613.332031 286.272888 14863.927734 286.308685 8535.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016344484 PEPMASS=308.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C14H23NO5/c16-9-12(18)14(20)13(19)11(17)8-15-7-6-10-4-2-1-3-5-10/h1-5,11-20H,6-9H2/t11-,12+,13+,14+/m0/s1 INCHIAUX=ZVJSXNVEOGZGAJ-REWJHTLYSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344484 SCANS=1457 58.96357 3855.845459 66.011131 3303.10791 69.763733 3584.824219 72.704391 3244.731934 72.843239 3382.676514 77.03582 9151.287109 81.033981 11107.177734 92.552063 11363.224609 94.065453 7346.508301 125.426659 3627.030762 144.081818 3934.87915 160.075226 6196.550293 175.097412 13055.695312 187.0578 22445.050781 201.096313 3670.799072 240.064041 8118.898926 282.18924 4209.557617 308.07196 18005.228516 308.089569 12091.236328 308.146271 2665879.0 308.205475 12729.977539 308.22049 21555.4375 310.765839 4595.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016344485 PEPMASS=290.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H19NO8S/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-18(15,16)17/h5-14H,1-4H2,(H,15,16,17)/t5-,6+,7+,8+/m0/s1 INCHIAUX=BUHXICWOOJTJBB-LXGUWJNJSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344485 SCANS=1458 50.134571 1925.62854 66.216743 2113.077881 69.034103 6887.355469 81.033997 4611.061035 81.070381 6687.496094 83.049744 2871.760254 85.028862 3837.048828 85.908463 2071.560547 91.055054 2730.771484 92.552887 3119.100098 95.086143 2043.498535 103.039429 4100.067871 105.070168 5955.87793 108.011574 9272.267578 111.04454 4311.061523 113.060257 2456.438477 120.01152 7614.66748 121.064163 2593.765137 126.022034 42166.378906 129.054871 4554.869629 134.096497 17930.617188 137.059204 2332.459473 137.132599 2742.111328 138.021805 117376.859375 138.030533 1945.703857 145.07338 2720.040283 152.037552 28987.859375 158.964523 3953.501709 164.037445 9815.689453 168.032639 18720.851562 176.037323 7591.112793 190.053207 4046.097412 206.049591 2906.798584 210.042648 3039.387695 210.743729 2037.430054 218.047836 7447.899414 236.058319 3744.157715 254.068832 4130.327637 272.05011 3978.010254 272.07959 85747.75 290.089935 414528.15625 290.211334 11876.958984 290.247986 17176.521484 290.283844 67039.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016344486 PEPMASS=325.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H24N2O5/c19-9-14(21)16(23)15(22)13(20)8-17-6-5-10-7-18-12-4-2-1-3-11(10)12/h1-4,7,13-23H,5-6,8-9H2/t13-,14+,15+,16+/m0/s1 INCHIAUX=RBIKLZJWJDGQKM-ZJIFWQFVSA-N PUBMED=glucose_Amine_batch2_P2_D9.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344486 SCANS=1459 60.413429 1922.116089 71.982536 9549.932617 72.56189 1997.85498 77.099121 2114.593262 85.019073 17138.326172 86.015442 14756.813477 90.977127 39187.886719 144.080704 113230.359375 144.089157 2417.816406 144.092087 4053.176025 158.963791 18544.25 169.428772 2509.725342 182.101791 17009.962891 194.102127 59804.097656 207.956528 25025.992188 208.091309 2391.549561 220.992203 7516.605957 221.989044 10034.87207 325.174896 101742.070312 326.41925 2735.999023 END IONS BEGIN IONS TITLE=CCMSLIB00016344487 PEPMASS=236.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H15NO4/c1-10(2,9(13)14)11-5-7-3-4-8(6-12)15-7/h3-4,11-12H,5-6H2,1-2H3,(H,13,14) INCHIAUX=MUKBHOGLJRNXAB-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344487 SCANS=1460 51.62492 2023.226318 51.84927 1820.856934 54.183331 2035.928101 54.485279 1965.139038 55.05505 10463.844727 65.039223 4188.418457 66.405151 2039.632568 69.034157 6773.883301 71.63166 2253.527832 71.982811 15113.371094 81.031693 10661.68457 82.053596 2705.172119 82.418312 2622.668701 83.049782 139335.140625 83.053963 1965.794067 86.015388 12827.015625 89.837227 2679.390625 90.977287 13853.399414 92.552773 15046.254883 94.065063 2346.127197 95.049522 14538.444336 95.060982 2428.802734 97.076408 12909.208008 104.992622 29677.509766 109.026428 5236.899902 109.076347 240211.6875 111.044342 1322988.625 111.060066 10793.831055 124.087044 23652.328125 126.052658 459426.875 126.078003 4038.66333 126.102676 1390186.0 126.122162 10172.833008 127.036659 4281.338867 133.026276 5470.249023 136.086685 9536.62793 138.052551 20654.960938 138.102524 68117.9375 150.05249 717078.75 150.077347 4080.37085 172.979355 5764.516113 189.101929 6339.983887 190.083786 8141.985352 190.133713 258466.90625 195.11026 2687.196777 201.101761 2940.890137 206.128403 12881.530273 215.578293 2560.334961 218.128571 255051.0 219.112045 6680.192383 236.039169 4300.481445 236.089096 596623.3125 236.138885 213500.984375 236.210678 6696.104004 END IONS BEGIN IONS TITLE=CCMSLIB00016344488 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccc(CO)o2)CCCC1 INCHI=InChI=1S/C12H17NO4/c14-8-10-4-3-9(17-10)7-13-12(11(15)16)5-1-2-6-12/h3-4,13-14H,1-2,5-8H2,(H,15,16) INCHIAUX=NMZWLNQKLWXBFT-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344488 SCANS=1461 50.795151 56936.605469 51.02404 57736.652344 55.018478 59133.375 55.055119 905478.5625 60.55431 48339.085938 65.039413 353818.09375 69.030693 82435.984375 69.034233 549981.75 69.840569 49554.445312 70.262253 54778.851562 74.900108 53747.84375 80.2873 65250.949219 81.187958 52566.597656 82.041924 67070.023438 83.049797 12025309.0 84.076408 70148.429688 84.081451 1765436.125 92.547592 75581.765625 92.553497 159891.078125 93.033989 95515.195312 109.052513 644694.0 110.060402 107379.742188 111.010323 88340.203125 111.023773 230023.234375 111.028374 593689.25 111.031937 447620.84375 111.044403 91361352.0 111.057053 556864.9375 111.060417 587987.375 111.065086 223745.15625 111.074409 137300.09375 130.086288 4272228.0 176.107071 261627.53125 181.29184 63327.375 201.496017 58108.855469 222.111801 271208.71875 240.12204 85809.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344489 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccc(CO)o2)CCCC1 INCHI=InChI=1S/C12H17NO4/c14-8-10-4-3-9(17-10)7-13-12(11(15)16)5-1-2-6-12/h3-4,13-14H,1-2,5-8H2,(H,15,16) INCHIAUX=NMZWLNQKLWXBFT-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344489 SCANS=1462 55.05526 3590.845215 58.00058 3089.253418 62.18018 3226.467529 65.525307 3436.748047 67.055023 12203.651367 72.535103 3612.908691 81.070511 19181.255859 83.045029 3869.403809 83.049767 29118.904297 90.977203 4901.625 95.085854 19785.046875 109.076332 17149.337891 111.04435 294708.65625 111.055771 5278.370117 116.35511 3485.596924 124.086723 4193.171387 126.10257 43529.117188 133.026016 6412.389648 135.041885 28024.449219 137.059647 5651.591309 141.299423 3760.449707 150.052505 1622764.125 150.077271 9732.541992 152.06813 526645.125 164.068207 31219.796875 202.408173 3684.24585 216.098434 11888.84375 218.114578 4889.459961 224.071732 4628.302734 237.002975 4411.221191 244.093979 8417.6875 262.082367 25798.701172 262.104706 1285191.375 262.227295 29997.328125 267.24942 4341.466797 END IONS BEGIN IONS TITLE=CCMSLIB00016344490 PEPMASS=188.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCS)o1 INCHI=InChI=1S/C8H13NO2S/c10-6-8-2-1-7(11-8)5-9-3-4-12/h1-2,9-10,12H,3-6H2 INCHIAUX=JECNCPONJDNEOA-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344490 SCANS=1463 51.550591 69934.945312 53.03968 92971.8125 55.018799 132884.9375 55.055119 1249301.0 65.039421 460995.78125 67.055367 79398.140625 68.750793 67806.3125 69.03421 707627.875 74.473602 77046.515625 74.779716 71005.835938 78.038063 154891.265625 81.034279 283199.78125 82.041901 88130.570312 82.775963 78807.671875 83.039452 120906.359375 83.049789 17432530.0 88.022346 142202.234375 91.753326 82877.71875 92.552597 230231.453125 95.04966 8451605.0 110.060432 711454.0625 111.010651 174153.984375 111.028313 829285.1875 111.031982 681974.625 111.04438 114514304.0 111.057137 570175.5625 111.060387 680433.3125 111.069077 133076.671875 111.074203 156396.359375 113.006027 143315.75 125.005661 9965942.0 127.0214 963992.9375 153.036758 728724.5 170.063278 2482238.75 188.073883 293515.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016344491 PEPMASS=188.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCS)o1 INCHI=InChI=1S/C8H13NO2S/c10-6-8-2-1-7(11-8)5-9-3-4-12/h1-2,9-10,12H,3-6H2 INCHIAUX=JECNCPONJDNEOA-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344491 SCANS=1464 53.03973 88353.828125 55.055111 1738321.5 55.861389 85865.5 61.01149 107520.484375 62.434662 84478.75 65.039337 683040.75 67.055153 102719.46875 69.034286 1025002.8125 69.675507 85391.765625 78.037811 131729.484375 81.034103 502929.53125 82.041618 115733.90625 83.039413 165401.59375 83.049797 23959668.0 88.022079 321785.03125 92.551819 583392.3125 95.049667 11341388.0 110.060257 850912.375 111.01004 203681.6875 111.019463 228607.640625 111.023697 320368.75 111.028351 1161696.25 111.031998 817230.5625 111.04438 157889184.0 111.057083 879935.375 111.060463 874672.1875 111.065063 415253.65625 111.073914 175715.59375 113.005898 126265.617188 119.980743 105448.21875 125.005676 12275506.0 127.021393 1230264.5 143.015778 131102.015625 153.036758 892068.8125 155.337723 94340.890625 170.06337 3275618.5 170.075195 70938.484375 188.07431 347326.28125 203.546631 101540.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344492 PEPMASS=232.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccc(CO)o1 INCHI=InChI=1S/C9H13NO4S/c11-4-7-2-1-6(14-7)3-10-8(5-15)9(12)13/h1-2,8,10-11,15H,3-5H2,(H,12,13) INCHIAUX=MDFBYSDUDCOVKV-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344492 SCANS=1465 51.024021 6946.776367 52.03178 6743.281738 55.055161 116741.976562 58.99601 7677.741211 59.431511 5949.72998 65.039261 40829.433594 69.034332 62598.210938 76.022057 8003.25 81.034103 42296.28125 83.049789 1430371.875 85.150841 7001.149414 86.006477 68890.617188 86.990623 18783.458984 88.039917 88442.515625 90.860619 7683.514648 92.549583 27004.671875 93.034286 9380.463867 95.04966 166521.84375 105.001373 12028.626953 108.998833 7902.918945 109.052834 11106.834961 110.053917 9661.31543 110.060387 488015.4375 111.010384 10341.374023 111.023773 27015.904297 111.028442 63461.226562 111.032051 62699.457031 111.038437 154907.953125 111.044373 9451901.0 111.05719 36873.039062 111.060448 53087.25 111.074242 12266.938477 120.01152 24827.582031 122.027107 22109.427734 124.021637 20437.179688 125.005669 1430619.625 126.037376 21130.957031 127.021317 254035.890625 132.003403 6635.384766 132.011444 452033.25 140.05275 90445.1875 141.036514 10652.395508 142.032135 10222.405273 150.036728 43677.660156 151.044724 8717.349609 152.053757 17673.0 152.068283 77025.476562 153.036926 10337.47168 168.047638 692507.3125 186.058731 26738.128906 191.096237 12742.12793 196.042603 1811098.25 197.026657 27302.015625 214.053055 1027994.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344493 PEPMASS=254.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccc(CO)o1 INCHI=InChI=1S/C9H13NO4S/c11-4-7-2-1-6(14-7)3-10-8(5-15)9(12)13/h1-2,8,10-11,15H,3-5H2,(H,12,13) INCHIAUX=MDFBYSDUDCOVKV-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344493 SCANS=1466 50.383011 18328.748047 55.055019 27941.068359 55.422821 17843.541016 58.804729 16830.820312 83.049744 381306.0 88.577232 24667.017578 89.085747 18599.808594 92.550194 67452.773438 111.044357 3545849.5 121.719879 26750.621094 126.982582 584717.5 133.025894 578036.875 135.059265 22635.609375 136.075638 55555.296875 141.993134 68385.773438 144.000244 167536.1875 144.008911 8844256.0 144.032333 54196.269531 150.052444 669426.0 153.993011 25532.769531 156.008835 149209.15625 158.057404 42237.21875 167.013184 29504.675781 176.769394 25338.802734 192.044632 26145.095703 196.601639 21633.322266 209.023788 44014.722656 210.056229 26238.775391 218.024475 54588.710938 236.034973 76134.84375 237.01944 123660.835938 254.04541 8274185.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344494 PEPMASS=185.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C9H16N2O2/c10-4-1-5-11-6-8-2-3-9(7-12)13-8/h2-3,11-12H,1,4-7,10H2 INCHIAUX=ZCGURFRTNBYXDG-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344494 SCANS=1467 50.134769 23571.203125 52.029572 25869.640625 52.031738 27043.105469 55.055069 160070.453125 58.066021 577532.625 58.32645 27381.734375 61.350079 30179.853516 62.27235 32088.972656 65.039467 101370.445312 67.054863 31427.515625 69.034286 106016.703125 75.086182 36991.125 75.092407 2976837.5 79.018257 32092.388672 82.065697 38295.15625 83.049789 2963263.25 84.960388 30276.439453 86.061394 28553.789062 87.091972 76411.53125 92.553223 60194.816406 93.345428 34954.925781 95.04454 34009.855469 95.049637 1541422.875 96.081413 292184.6875 110.060623 57303.054688 111.014412 40345.804688 111.028358 242358.78125 111.032066 149609.515625 111.044403 37314376.0 111.060333 237929.609375 111.064781 84893.65625 111.079063 42864.691406 114.956429 66912.570312 116.971893 69523.671875 117.979843 226533.171875 122.096588 114772.320312 124.075951 543775.5 132.966751 54849.398438 137.106812 54689.496094 138.091125 92181.984375 139.122955 450413.90625 142.086258 86771.171875 150.091446 618043.0625 155.118622 50467.546875 162.572495 34870.417969 167.117828 1185120.75 168.101974 101500.429688 185.111496 78690.03125 185.128403 2289972.25 185.145569 59460.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016344495 PEPMASS=313.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(CO)o1 INCHI=InChI=1S/C14H24N4O4/c1-16-14(17-7-3-4-12(15)13(20)21)18(2)8-10-5-6-11(9-19)22-10/h5-6,12,19H,3-4,7-9,15H2,1-2H3,(H,16,17)(H,20,21)/t12-/m0/s1 INCHIAUX=CWPCIKMZZIIICC-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344495 SCANS=1468 53.83429 2172.910156 54.772099 1869.57605 55.055111 6064.894531 60.07716 3242.520264 60.08165 277794.28125 60.084389 4123.966797 61.0849 2513.178223 78.037811 5410.395996 79.904121 2256.672607 80.663857 1951.490845 81.034271 2223.764893 83.049797 72573.367188 84.053162 2368.245605 84.58947 2208.907227 89.610252 2654.17627 92.550003 18515.109375 95.04966 134160.109375 95.054428 1716.549683 105.037483 12312.141602 110.060333 7130.643555 111.044373 1373736.125 111.060158 8924.239258 112.047722 36456.371094 116.321259 2956.296387 119.052742 21267.789062 125.005653 58331.292969 126.119797 18079.675781 127.02121 6964.53418 130.946136 2481.095215 153.036911 19868.519531 158.063293 4029.743896 170.048569 5847.951172 170.063339 165940.75 177.094421 11160.469727 188.073929 103247.8125 255.108368 2511.610596 287.582489 2711.088135 313.15097 11614.350586 313.185394 3535.824707 END IONS BEGIN IONS TITLE=CCMSLIB00016344496 PEPMASS=313.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(CO)o1 INCHI=InChI=1S/C14H24N4O4/c1-16-14(17-7-3-4-12(15)13(20)21)18(2)8-10-5-6-11(9-19)22-10/h5-6,12,19H,3-4,7-9,15H2,1-2H3,(H,16,17)(H,20,21)/t12-/m0/s1 INCHIAUX=CWPCIKMZZIIICC-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344496 SCANS=1469 55.055161 78303.765625 55.899502 36478.765625 58.864311 39312.808594 65.039413 40128.691406 69.034523 35207.8125 70.065933 775744.8125 71.061203 122953.320312 72.068893 54311.988281 72.081413 267231.625 78.295486 57729.070312 83.0448 64426.738281 83.049767 1170249.125 84.081078 43728.359375 84.662727 38297.34375 87.07991 61796.527344 88.081848 62180.933594 88.087486 3477896.25 92.552109 190608.6875 95.049606 105828.570312 97.076408 73211.992188 100.087273 47300.328125 110.060417 600649.0625 111.04435 11855610.0 112.087227 75904.875 113.071198 68245.351562 114.103043 262090.546875 115.086777 130001.539062 115.110603 763051.8125 116.070847 2078229.875 125.070869 59367.605469 133.09726 180196.09375 136.039612 46006.238281 140.118103 90528.34375 141.102325 96470.960938 142.133728 199545.25 147.100433 47843.644531 156.102005 64280.699219 158.082474 24430.572266 158.092453 1012252.6875 158.104263 63997.558594 158.128677 4322184.0 159.160416 253672.84375 162.091049 71019.882812 164.096466 65088.675781 164.106842 3488357.5 164.12117 89976.3125 171.160019 55978.417969 176.68187 37293.183594 181.133301 71815.117188 182.117523 113691.804688 185.139603 67423.34375 186.123795 613633.5625 187.131012 93902.757812 202.142242 1394521.625 203.150146 12483777.0 203.189301 87753.257812 205.096863 71404.914062 206.113113 28740.560547 206.128555 1127220.125 207.112839 313992.46875 208.096451 422943.75 226.10704 213577.875 250.118271 1197620.75 251.18634 677168.25 268.128448 156054.34375 269.197113 160088.90625 295.176666 382968.0 296.160126 98587.585938 302.974762 44457.230469 313.089783 71994.578125 313.111572 156642.109375 313.186584 24229246.0 313.244141 111380.273438 313.262726 195334.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016344497 PEPMASS=313.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(CO)o1)C(=O)O)NC INCHI=InChI=1S/C14H24N4O4/c1-15-14(16-2)17-7-3-4-12(13(20)21)18-8-10-5-6-11(9-19)22-10/h5-6,12,18-19H,3-4,7-9H2,1-2H3,(H,20,21)(H2,15,16,17)/t12-/m0/s1 INCHIAUX=XDHMHFMQGOOYFV-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344497 SCANS=1470 53.83429 2172.910156 54.772099 1869.57605 55.055111 6064.894531 60.07716 3242.520264 60.08165 277794.28125 60.084389 4123.966797 61.0849 2513.178223 78.037811 5410.395996 79.904121 2256.672607 80.663857 1951.490845 81.034271 2223.764893 83.049797 72573.367188 84.053162 2368.245605 84.58947 2208.907227 89.610252 2654.17627 92.550003 18515.109375 95.04966 134160.109375 95.054428 1716.549683 105.037483 12312.141602 110.060333 7130.643555 111.044373 1373736.125 111.060158 8924.239258 112.047722 36456.371094 116.321259 2956.296387 119.052742 21267.789062 125.005653 58331.292969 126.119797 18079.675781 127.02121 6964.53418 130.946136 2481.095215 153.036911 19868.519531 158.063293 4029.743896 170.048569 5847.951172 170.063339 165940.75 177.094421 11160.469727 188.073929 103247.8125 255.108368 2511.610596 287.582489 2711.088135 313.15097 11614.350586 313.185394 3535.824707 END IONS BEGIN IONS TITLE=CCMSLIB00016344498 PEPMASS=313.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(CO)o1)C(=O)O)NC INCHI=InChI=1S/C14H24N4O4/c1-15-14(16-2)17-7-3-4-12(13(20)21)18-8-10-5-6-11(9-19)22-10/h5-6,12,18-19H,3-4,7-9H2,1-2H3,(H,20,21)(H2,15,16,17)/t12-/m0/s1 INCHIAUX=XDHMHFMQGOOYFV-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344498 SCANS=1471 55.055161 78303.765625 55.899502 36478.765625 58.864311 39312.808594 65.039413 40128.691406 69.034523 35207.8125 70.065933 775744.8125 71.061203 122953.320312 72.068893 54311.988281 72.081413 267231.625 78.295486 57729.070312 83.0448 64426.738281 83.049767 1170249.125 84.081078 43728.359375 84.662727 38297.34375 87.07991 61796.527344 88.081848 62180.933594 88.087486 3477896.25 92.552109 190608.6875 95.049606 105828.570312 97.076408 73211.992188 100.087273 47300.328125 110.060417 600649.0625 111.04435 11855610.0 112.087227 75904.875 113.071198 68245.351562 114.103043 262090.546875 115.086777 130001.539062 115.110603 763051.8125 116.070847 2078229.875 125.070869 59367.605469 133.09726 180196.09375 136.039612 46006.238281 140.118103 90528.34375 141.102325 96470.960938 142.133728 199545.25 147.100433 47843.644531 156.102005 64280.699219 158.082474 24430.572266 158.092453 1012252.6875 158.104263 63997.558594 158.128677 4322184.0 159.160416 253672.84375 162.091049 71019.882812 164.096466 65088.675781 164.106842 3488357.5 164.12117 89976.3125 171.160019 55978.417969 176.68187 37293.183594 181.133301 71815.117188 182.117523 113691.804688 185.139603 67423.34375 186.123795 613633.5625 187.131012 93902.757812 202.142242 1394521.625 203.150146 12483777.0 203.189301 87753.257812 205.096863 71404.914062 206.113113 28740.560547 206.128555 1127220.125 207.112839 313992.46875 208.096451 422943.75 226.10704 213577.875 250.118271 1197620.75 251.18634 677168.25 268.128448 156054.34375 269.197113 160088.90625 295.176666 382968.0 296.160126 98587.585938 302.974762 44457.230469 313.089783 71994.578125 313.111572 156642.109375 313.186584 24229246.0 313.244141 111380.273438 313.262726 195334.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016344499 PEPMASS=361.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccc(CO)o1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H20N2O7S/c17-6-9-2-1-8(23-9)5-15-10(13(19)20)3-4-12(18)16-11(7-24)14(21)22/h1-2,10-11,15,17,24H,3-7H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=XXERGYKDFDETKU-QWRGUYRKSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344499 SCANS=1472 53.039539 38572.191406 55.01899 28920.457031 55.030411 20028.408203 55.052608 38346.609375 55.055111 510346.53125 56.050758 27721.34375 58.995998 34114.308594 60.10276 19538.994141 63.22905 20920.150391 65.03923 210270.875 65.041832 20677.363281 67.054993 21468.0 68.050262 80435.351562 69.034248 321750.5625 76.022179 129948.007812 76.026314 24568.402344 79.0187 29422.634766 80.346947 23824.533203 82.041847 34857.925781 83.049759 6456470.0 84.044937 681305.6875 84.049667 48488.519531 86.006447 321823.46875 86.990334 50340.71875 87.190071 26268.710938 88.039871 466319.3125 92.553528 136039.015625 93.033913 33823.171875 95.049454 180728.65625 102.054802 43097.988281 105.0009 203001.53125 109.028709 442656.15625 109.035606 35079.527344 110.060364 713353.1875 110.067596 46159.082031 111.02372 113654.335938 111.028381 316920.53125 111.032043 268953.46875 111.038406 732883.4375 111.044342 45286268.0 111.057114 198093.921875 111.060547 258088.984375 111.074387 55095.132812 114.055359 231868.328125 121.065178 55307.394531 122.027153 4476932.0 125.005096 153717.015625 125.071152 29299.212891 127.021446 235467.265625 130.035629 38123.355469 130.041855 34482.863281 130.049896 2414555.75 130.063858 33615.25 132.011368 3701047.25 132.080399 30794.308594 132.263565 28134.646484 133.064377 59380.753906 134.027176 40157.933594 134.059753 36947.074219 136.075623 95161.5 140.034317 151518.96875 142.032059 746164.3125 142.049255 42071.730469 144.048447 38177.535156 148.059738 36802.953125 148.061676 36697.65625 148.075623 408256.875 150.091278 155668.484375 154.049576 55808.132812 156.065552 47227.382812 168.047531 238041.734375 169.060684 29388.789062 170.02742 72974.921875 171.076248 592300.625 171.090622 39615.539062 172.042725 43259.015625 172.060349 29116.384766 176.07045 837356.375 178.086197 61828.179688 179.069977 31723.917969 187.054749 33199.46875 188.037476 1640660.875 190.05304 61929.609375 194.081299 259548.265625 196.042435 68226.1875 200.055527 91859.976562 205.064102 177820.484375 214.053024 3326977.5 215.049301 30694.345703 217.081696 1059445.125 222.059341 119939.117188 222.075806 6427114.0 233.058578 116062.226562 234.042725 1502055.5 240.08725 169315.34375 243.043365 115428.359375 249.053375 49561.101562 251.069336 7572537.0 261.053619 394036.59375 296.271515 27673.078125 297.090027 89464.140625 315.100037 31650.394531 325.085388 44694.539062 343.095398 2475573.25 361.106842 378043.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344500 PEPMASS=383.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccc(CO)o1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H20N2O7S/c17-6-9-2-1-8(23-9)5-15-10(13(19)20)3-4-12(18)16-11(7-24)14(21)22/h1-2,10-11,15,17,24H,3-7H2,(H,16,18)(H,19,20)(H,21,22)/t10-,11-/m0/s1 INCHIAUX=XXERGYKDFDETKU-QWRGUYRKSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344500 SCANS=1473 54.79047 41314.3125 58.720631 48166.921875 60.084301 41123.75 61.749859 41974.183594 62.032902 45874.957031 69.034126 54262.363281 82.402573 51659.914062 83.049789 535632.9375 86.639877 58921.863281 92.548843 142298.09375 92.554787 115422.695312 102.311539 57130.390625 108.042397 90321.796875 109.028618 91696.804688 110.02166 123909.0625 111.032692 73617.15625 111.044342 3357062.25 117.070389 73966.335938 126.982643 67778.40625 133.025696 122017.515625 134.05806 76752.6875 135.080154 92596.15625 144.008911 3881451.25 150.05275 131873.171875 151.047806 151339.9375 152.031708 9241170.0 152.066422 119735.9375 164.031342 63229.410156 168.008881 106745.210938 170.041901 452830.28125 177.063339 261062.0625 178.08606 3724151.5 192.008835 63100.199219 194.023956 84745.609375 195.074799 90478.859375 200.067917 189720.53125 210.019348 346109.40625 212.035538 140355.171875 212.1875 59278.449219 218.078384 392303.4375 221.053009 462017.875 228.029587 174046.59375 234.072937 126799.21875 236.035126 126022.78125 237.030441 295290.78125 238.015366 98816.117188 241.0616 88823.1875 244.057541 1172772.5 253.024551 68401.257812 254.045975 185170.140625 255.040543 4011359.0 256.024597 894223.8125 262.046356 221928.046875 262.068237 18565392.0 273.028992 266293.03125 273.051147 14445937.0 285.052368 127302.09375 287.097839 142080.96875 303.077148 146251.09375 321.086975 486105.53125 339.096619 65019.898438 365.030945 115222.226562 365.077301 2594152.5 383.08783 15909625.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344501 PEPMASS=290.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1ccc(CO)o1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H19NO7/c14-4-8-2-1-7(20-8)3-13-9(5-15)11(18)12(19)10(17)6-16/h1-2,5,9-14,16-19H,3-4,6H2/t9-,10+,11+,12+/m0/s1 INCHIAUX=KVXXWOKXVHPOQO-IRCOFANPSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344501 SCANS=1474 50.940529 23975.947266 51.023941 34353.433594 52.03183 36909.945312 53.03978 28796.416016 55.018848 28696.498047 55.05513 534406.5 56.420631 27941.154297 58.01218 29063.089844 60.0452 72744.539062 60.313309 28144.908203 65.039307 180489.484375 69.034286 334870.5 72.045219 107737.265625 81.034187 39390.902344 83.049782 6940585.5 84.044937 99332.976562 85.029167 50279.640625 92.55088 161827.796875 93.034203 45375.691406 93.332573 38637.589844 94.065582 60803.601562 96.044273 40043.425781 102.681602 35073.074219 106.065376 257304.90625 108.044571 184943.84375 109.052521 392725.3125 110.060631 45932.945312 111.010643 59149.199219 111.019203 62055.894531 111.023842 148287.8125 111.028313 400238.625 111.032021 377808.71875 111.04438 58196916.0 111.057182 269874.34375 111.060364 368693.71875 111.074333 96559.59375 111.082474 45786.4375 126.055153 121802.34375 126.08239 32270.957031 127.039108 346137.875 134.059937 724707.3125 143.039322 35247.449219 144.065521 275505.34375 144.687103 34597.710938 145.049438 232915.5625 145.44072 40861.921875 148.075668 67237.023438 152.070496 1033615.625 154.049622 46401.367188 162.062134 84871.335938 162.076004 3466971.0 164.070236 151865.59375 172.060745 222251.484375 172.073715 51186.511719 176.070404 44369.832031 180.086487 1078884.75 185.883896 32901.65625 190.086395 41177.589844 202.042587 35283.980469 218.081039 47353.707031 225.075241 117332.703125 226.106415 59251.296875 236.091507 136871.390625 254.101959 4074501.75 272.112579 304281.125 290.123413 596156.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344502 PEPMASS=312.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1ccc(CO)o1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H19NO7/c14-4-8-2-1-7(20-8)3-13-9(5-15)11(18)12(19)10(17)6-16/h1-2,5,9-14,16-19H,3-4,6H2/t9-,10+,11+,12+/m0/s1 INCHIAUX=KVXXWOKXVHPOQO-IRCOFANPSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344502 SCANS=1475 52.609928 21499.765625 69.646713 20670.923828 72.622353 22220.486328 75.026947 30820.832031 78.024727 42391.0625 81.019112 151157.46875 81.621887 24874.544922 92.551971 37962.117188 97.026978 30995.431641 111.029213 100871.890625 111.044357 728414.0625 113.021217 364967.71875 113.049133 33551.773438 114.02906 44097.285156 129.987106 30845.417969 134.034164 29507.166016 135.042542 35231.730469 142.094315 28008.710938 143.031464 3820491.75 150.052094 127515.085938 161.020493 43018.425781 162.052841 29312.738281 163.036514 328506.03125 171.049881 70024.5625 174.049881 25075.720703 175.036499 2392314.5 191.069443 34455.355469 192.0168 59585.199219 192.026886 194797.484375 192.063004 26086486.0 192.091095 89666.398438 192.099625 173165.28125 192.109924 70833.1875 193.047287 54451.910156 201.060562 234363.1875 202.090195 77476.414062 202.16153 37029.605469 204.063492 149432.703125 205.047272 57989.183594 222.073486 1760720.375 246.074036 30407.837891 262.236511 28492.720703 273.083649 52666.066406 276.086884 52928.960938 289.733002 25694.591797 294.093048 26484.998047 312.029663 96259.835938 312.10498 15067615.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344503 PEPMASS=418.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C16H23N3O8S/c20-7-10-2-1-9(27-10)5-17-11(16(25)26)3-4-13(21)19-12(8-28)15(24)18-6-14(22)23/h1-2,11-12,17,20,28H,3-8H2,(H,18,24)(H,19,21)(H,22,23)(H,25,26) INCHIAUX=IYABMHDNDIBZTM-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344503 SCANS=1476 55.055092 142240.703125 56.108921 14701.791016 58.99638 16500.066406 59.053532 14847.727539 60.238571 14852.078125 64.420181 18778.548828 65.039436 63789.246094 67.399353 19631.054688 69.034241 71074.179688 70.029556 17008.759766 76.022263 434281.65625 76.040154 23867.40625 83.049767 1610641.125 84.045143 83476.671875 86.006699 81529.757812 86.060898 25975.191406 86.990532 19787.427734 92.549477 84316.71875 92.555923 38069.777344 95.049469 34171.796875 109.0289 145625.109375 110.06031 229198.546875 111.010162 18528.796875 111.028267 86338.367188 111.032066 43373.855469 111.044373 10569479.0 111.06012 63425.0 114.055077 24277.089844 116.016739 157468.484375 121.065086 28817.089844 121.722107 19836.541016 122.05957 18023.408203 125.005577 107913.65625 127.022308 20443.964844 130.049896 248254.3125 131.646835 18586.59375 132.010605 26719.320312 133.064606 28748.460938 136.075806 33344.8125 140.034073 298879.46875 142.032013 201903.234375 143.027328 529911.4375 143.161209 20997.84375 144.011307 191935.625 144.047211 24270.732422 145.060776 477588.8125 148.075455 99743.554688 150.000443 19244.222656 150.091003 55609.773438 155.081024 30183.181641 162.011307 19297.130859 162.021805 1073805.0 168.049942 143844.359375 168.064957 200970.0 170.027008 135521.09375 171.02211 233449.359375 176.070526 281331.625 178.086411 101304.390625 179.04834 1864701.75 180.065582 31235.642578 187.05368 21765.119141 189.03273 3532634.0 194.081573 104701.148438 196.042267 109349.859375 199.053085 32692.132812 215.049072 66011.695312 222.075882 3876174.25 227.049118 43229.257812 233.058853 593724.75 243.044052 90599.140625 245.058395 256037.015625 247.075577 33038.582031 253.063812 90128.164062 271.074432 731762.875 273.052399 26065.248047 290.080872 47998.503906 291.064575 170619.96875 300.064636 24125.324219 307.074188 32030.666016 308.090668 1598829.875 308.143402 30442.443359 325.084778 99368.765625 400.06662 39888.125 400.117035 705648.125 418.125946 73506.648438 427.050507 25394.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016344504 PEPMASS=440.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C16H23N3O8S/c20-7-10-2-1-9(27-10)5-17-11(16(25)26)3-4-13(21)19-12(8-28)15(24)18-6-14(22)23/h1-2,11-12,17,20,28H,3-8H2,(H,18,24)(H,19,21)(H,22,23)(H,25,26) INCHIAUX=IYABMHDNDIBZTM-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344504 SCANS=1477 50.7612 15489.546875 51.36768 15347.018555 64.160553 15058.513672 83.049797 136090.265625 92.55291 103069.601562 98.0214 53999.417969 111.044373 689527.3125 123.387367 17706.552734 144.00882 34953.621094 150.052536 19857.472656 150.982208 18273.970703 151.047562 106753.375 152.031693 524534.75 152.067688 21250.578125 154.534805 16704.484375 161.068985 28295.339844 167.042236 81731.9375 172.979416 19815.662109 176.013885 53615.5625 178.085983 378004.5625 184.003662 129655.765625 191.042191 65078.898438 194.024078 26026.720703 196.044891 31865.289062 199.084412 21975.785156 200.067886 33115.019531 201.030258 1833528.625 203.042648 53865.738281 205.058151 88614.703125 209.052734 114527.0625 210.01889 77754.945312 216.044968 59042.914062 217.058167 63200.59375 218.07692 19466.070312 220.003799 25654.652344 221.052841 29368.449219 234.072632 28128.638672 237.030243 289336.53125 239.064453 58080.515625 240.966507 25522.074219 242.03334 32316.552734 244.05751 169405.0 249.048615 29138.128906 251.063248 75364.664062 255.040771 282708.65625 256.024567 206174.03125 259.087555 21860.757812 262.068268 1435240.875 267.039703 349270.25 270.122253 23028.511719 273.051666 228999.296875 275.081818 31665.638672 278.074036 208283.109375 279.058075 144038.84375 285.051178 1081224.25 285.082977 39157.71875 286.083191 30461.359375 295.036285 33728.390625 296.085114 82921.414062 298.082703 72852.421875 303.076721 194221.703125 312.06192 1096918.625 313.008301 38083.644531 313.045929 1248260.25 313.083282 43512.878906 314.109406 29930.310547 321.087677 142944.46875 326.110321 49449.996094 329.063751 24392.978516 329.991425 62175.027344 330.07254 8582595.0 330.135956 33463.328125 330.15448 65632.921875 342.07193 29493.722656 344.120758 116645.9375 360.098297 63470.390625 365.077637 85686.929688 378.108978 1111555.125 383.086456 51081.367188 393.009399 19675.367188 396.118439 109049.953125 422.09848 532533.25 440.109344 7823410.0 450.970032 22914.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016344505 PEPMASS=246.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1ccc(CO)o1 INCHI=InChI=1S/C10H15NO4S/c12-6-8-2-1-7(15-8)5-11-9(3-4-16)10(13)14/h1-2,9,11-12,16H,3-6H2,(H,13,14)/t9-/m0/s1 INCHIAUX=VRBQPNDSKIWSCN-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344505 SCANS=1478 52.03196 10254.818359 53.03957 8458.746094 55.055111 98333.390625 56.05043 26226.726562 59.052689 8346.376953 65.036346 10956.370117 65.039467 43403.917969 69.034302 56123.011719 73.0112 9257.894531 83.049789 1538202.875 88.022087 208483.3125 90.037949 39945.355469 92.553596 23979.285156 95.037231 16621.208984 95.04966 3090557.0 95.832199 9778.892578 100.039818 18267.101562 102.055351 179504.921875 109.052383 39821.394531 110.060516 43374.757812 111.028259 83111.296875 111.032059 51297.167969 111.04438 11916940.0 111.060257 77174.171875 118.032349 16711.939453 127.021507 68254.765625 134.027069 1107050.875 134.034775 23682.126953 136.042542 86337.117188 146.027145 31393.830078 182.063507 91867.890625 210.058701 48341.753906 228.045868 16745.230469 228.06871 340337.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344506 PEPMASS=246.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1ccc(CO)o1 INCHI=InChI=1S/C10H15NO4S/c12-6-8-2-1-7(15-8)5-11-9(3-4-16)10(13)14/h1-2,9,11-12,16H,3-6H2,(H,13,14)/t9-/m0/s1 INCHIAUX=VRBQPNDSKIWSCN-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344506 SCANS=1479 55.055 6577.985352 55.452141 1747.034058 65.039307 3308.020264 69.034187 3213.30127 69.067291 2430.165527 69.070663 32372.890625 70.044258 1864.919067 73.011383 3539.436523 74.096939 2043.759521 75.026817 6369.706543 83.049767 65227.195312 83.08609 7743.817383 86.097107 2222.502441 87.594391 2432.46167 88.02198 7358.746582 90.037582 7534.888672 91.054901 2221.574219 92.21077 2244.877686 92.55127 10662.09668 95.04966 114126.242188 102.055397 12628.805664 109.076393 4148.695801 111.044357 532917.1875 112.047333 3574.364502 114.037666 2910.125488 116.070587 2386.312988 118.032669 2651.512207 121.064957 774462.5625 121.082901 5292.619141 122.026962 10412.25293 123.116798 4756.660156 124.087021 9296.324219 127.302383 1979.108643 128.143539 4371.633301 132.080673 6455.949219 132.208984 2470.882568 134.027023 38557.503906 136.07872 8879.875 137.040451 3239.699463 140.070694 3208.006836 142.158554 4427.104492 144.081024 2394.140625 145.031296 11804.326172 155.050705 9052.830078 157.104233 2893.428711 159.120071 4976.260742 175.075577 3144.331543 182.064072 2886.147461 182.118256 3227.750488 186.222137 8400.457031 200.146439 21154.75 214.134369 13227.191406 228.048721 3500.990234 228.068832 11751.084961 228.142059 3505.815186 229.134109 13545.601562 244.149506 3173.07373 246.061737 4614.846191 246.157822 194793.296875 246.224915 12515.948242 END IONS BEGIN IONS TITLE=CCMSLIB00016344507 PEPMASS=268.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1ccc(CO)o1 INCHI=InChI=1S/C10H15NO4S/c12-6-8-2-1-7(15-8)5-11-9(3-4-16)10(13)14/h1-2,9,11-12,16H,3-6H2,(H,13,14)/t9-/m0/s1 INCHIAUX=VRBQPNDSKIWSCN-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344507 SCANS=1480 55.055019 10117.701172 62.759628 3070.58252 64.360184 3518.057373 65.039413 6605.500977 67.014053 8172.499023 83.049744 79905.34375 87.555717 3942.110107 90.977463 8532.942383 92.550941 22005.443359 97.076134 4116.172363 97.357201 3424.036865 111.044327 942088.0 111.060204 5972.589355 133.02597 75223.664062 138.10231 11931.436523 140.014084 28365.400391 140.997711 30905.511719 149.95195 3976.839844 150.05246 101394.15625 156.008881 92849.65625 157.997421 18647.712891 158.003098 14825.391602 158.024521 2797655.25 158.046219 16017.573242 158.051498 22080.253906 170.024429 72383.085938 178.083771 6407.094727 190.083023 5536.038086 206.060272 13023.522461 223.039627 48718.054688 224.071686 20413.478516 232.04068 12729.799805 236.211746 7036.658203 250.050522 133146.171875 251.034149 5041.719238 268.001862 18996.75 268.061096 3211550.0 268.108246 16024.205078 268.120728 21954.460938 268.138672 6791.349609 268.238342 34780.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016344508 PEPMASS=143.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNCc1ccc(CO)o1 INCHI=InChI=1S/C6H10N2O2/c7-8-3-5-1-2-6(4-9)10-5/h1-2,8-9H,3-4,7H2 INCHIAUX=ZCIZVZNSSLFHMN-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344508 SCANS=1481 55.055099 2829.532471 57.814911 1508.390137 72.08149 1947.020752 83.049843 20407.527344 83.060951 3424.042725 84.081451 3374.656738 84.871696 1571.113525 91.537064 1364.336548 92.551552 8305.007812 96.06881 7097.910156 97.076508 17656.949219 98.097198 2639.616455 102.091637 3083.871582 111.044411 46808.234375 111.052132 2645.614746 125.071083 488848.9375 125.107193 6961.724121 137.174011 1591.636841 143.037186 7488.449219 143.081512 476582.1875 143.10611 4191.782715 143.117844 145428.03125 143.153946 17117.902344 143.171555 2771.025635 END IONS BEGIN IONS TITLE=CCMSLIB00016344509 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccc(CO)o1 INCHI=InChI=1S/C12H17N3O2/c1-15(5-4-10-6-13-9-14-10)7-11-2-3-12(8-16)17-11/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,13,14) INCHIAUX=LOAKHRFYRNXQSL-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344509 SCANS=1482 55.055099 888743.75 65.039513 673800.75 65.689713 256975.546875 69.034218 408399.90625 77.079941 218141.75 83.049751 12793585.0 92.547813 234743.734375 92.552971 696994.375 94.065849 220345.421875 95.049507 1241016.875 95.061188 452257.1875 96.068871 329631.6875 97.076469 1105125.25 101.228607 251218.921875 109.076309 28869370.0 111.044319 117456024.0 111.060211 854183.5 120.772957 250744.359375 124.086967 2237259.0 126.08374 768384.1875 126.102654 152071040.0 126.122253 1120883.25 135.212906 249905.3125 136.086899 1040562.25 138.102539 7290677.5 151.012268 291891.1875 162.888153 272853.78125 168.151733 277940.28125 174.050583 434800.9375 189.102203 776627.4375 190.133713 27030998.0 192.969788 286730.28125 201.102463 657806.5 206.129013 938949.125 218.128601 26766608.0 218.159363 367302.21875 219.112564 625517.625 226.439407 260068.234375 236.103653 327999.09375 236.138931 20994368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344510 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccc(CO)o1 INCHI=InChI=1S/C12H17N3O2/c1-15(5-4-10-6-13-9-14-10)7-11-2-3-12(8-16)17-11/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,13,14) INCHIAUX=LOAKHRFYRNXQSL-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344510 SCANS=1483 51.023899 25804.376953 52.0317 37925.359375 53.03949 54925.882812 54.53162 31496.927734 55.018768 47378.226562 55.055092 451598.5625 65.039284 280417.03125 67.042618 32184.939453 67.054657 25409.646484 68.05024 128746.804688 69.034248 347013.6875 81.034241 47299.320312 81.045677 84129.15625 82.042023 45782.539062 82.053543 53584.34375 82.06543 30792.380859 83.039429 56086.03125 83.049789 9307779.0 83.06015 79543.507812 92.552078 37954.960938 93.033943 38191.394531 94.065773 129874.75 95.04361 33630.976562 95.049683 927272.4375 95.061172 149171.65625 96.068069 149414.625 97.076492 672747.5 109.060707 132049.78125 109.064453 82288.335938 109.076408 17472428.0 109.09201 118319.90625 111.01413 81414.4375 111.028198 424581.09375 111.044373 72814128.0 111.060417 435197.0 111.069733 87574.070312 111.078842 70756.929688 122.060669 44301.511719 124.077858 55963.246094 124.087059 1605150.875 125.072151 38222.113281 126.066132 121286.84375 126.072762 109006.78125 126.077621 228560.546875 126.083389 648760.375 126.087311 572908.5625 126.102707 91907504.0 126.117989 398447.34375 126.122093 642503.875 126.127586 205653.4375 126.133408 108375.46875 126.14473 90518.257812 132.0811 102260.210938 136.087051 627135.8125 138.102539 4491677.0 161.108521 33912.3125 173.107132 158032.640625 188.118332 83423.835938 189.102066 536682.0625 190.098465 89418.398438 190.133774 13353503.0 190.16127 58719.132812 190.169647 100246.773438 200.118439 71425.710938 201.101532 226244.703125 206.128433 503529.46875 218.085098 74875.53125 218.128693 11857180.0 218.162552 54586.390625 218.171127 59330.738281 219.112656 290847.53125 236.13916 8695205.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344511 PEPMASS=258.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccc(CO)o1 INCHI=InChI=1S/C12H17N3O2/c1-15(5-4-10-6-13-9-14-10)7-11-2-3-12(8-16)17-11/h2-3,6,9,16H,4-5,7-8H2,1H3,(H,13,14) INCHIAUX=LOAKHRFYRNXQSL-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344511 SCANS=1484 50.658932 3097.481689 51.737068 3738.040771 57.36235 3011.400635 62.925171 3686.93042 63.62722 4028.209717 64.528931 24335.556641 71.982727 6521.642578 81.033997 8811.838867 84.081161 15875.556641 86.015266 12578.587891 92.553886 18537.220703 103.408867 3916.139893 109.78569 3952.725342 111.043968 11368.476562 112.047707 4892.633301 118.050247 10620.711914 130.086182 38177.234375 144.038773 4287.615234 144.298218 3855.046631 148.08432 15446.994141 173.45285 5083.827637 240.110901 28851.126953 258.032043 10155.316406 258.048157 26602.714844 258.064728 64863.671875 258.076111 62280.707031 258.121033 10700207.0 258.16629 61907.78125 258.177673 80321.992188 258.194366 23708.982422 258.209106 13938.96875 258.224945 8116.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016344512 PEPMASS=280.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H17N3O4/c1-16-8-14-5-9(16)4-12(13(18)19)15-6-10-2-3-11(7-17)20-10/h2-3,5,8,12,15,17H,4,6-7H2,1H3,(H,18,19)/t12-/m0/s1 INCHIAUX=FYBRSBJTMWGSIR-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344512 SCANS=1485 56.361179 13251.019531 92.549507 34522.164062 92.555603 25373.228516 93.033943 19663.474609 94.041779 203930.046875 95.049583 59098.144531 95.060852 584144.4375 95.066933 29382.501953 96.068672 292637.71875 96.074463 28458.296875 97.076492 2445412.75 109.052658 41537.613281 109.065201 18570.59375 109.07637 755747.3125 110.060463 18959.066406 110.071777 101570.898438 110.084137 37163.257812 120.044533 705882.125 120.05323 28255.134766 121.076347 19344.382812 122.060127 144849.96875 123.09198 30195.052734 124.087013 524490.8125 125.071404 25637.927734 125.094833 389348.875 133.075821 150962.953125 134.061508 27125.021484 134.071075 140416.5 135.091904 50255.898438 136.08696 289785.15625 137.094666 51725.15625 138.170227 16680.033203 145.075836 117538.179688 146.084351 20545.001953 147.091095 73596.117188 148.039276 181276.4375 148.076065 34111.371094 148.086945 113370.703125 149.107513 33740.042969 153.066071 70078.28125 154.073608 54062.867188 159.091553 211442.734375 160.075378 63608.46875 160.086945 147698.453125 160.099197 26079.082031 161.070465 53763.585938 161.094513 32007.894531 161.107483 39654.003906 162.102646 24457.197266 163.086334 235770.34375 163.10939 24466.53125 164.119019 24622.623047 166.049774 422683.90625 167.307175 14716.220703 170.092789 72797.21875 171.091492 16500.46875 173.107819 100623.242188 174.1026 89014.84375 175.086639 168384.875 175.110565 19406.6875 176.118286 113516.242188 177.102158 110602.34375 180.076569 422276.125 181.084518 97194.382812 183.091278 36698.335938 187.086548 199097.421875 188.094238 164621.203125 188.118774 18519.951172 189.10228 597464.0 190.109924 1186849.5 190.13382 108817.375 191.117767 478270.59375 199.086548 69688.101562 200.118118 101507.429688 201.102219 154075.671875 204.065033 23578.662109 216.112549 103565.171875 218.128647 1960304.375 220.085938 25664.994141 220.107773 597175.0625 234.123627 54337.386719 244.107712 28934.802734 245.091507 35185.519531 262.118408 2477133.75 280.128937 458079.3125 280.272888 87931.664062 303.897705 17286.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344513 PEPMASS=280.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H17N3O4/c1-16-8-14-5-9(16)4-12(13(18)19)15-6-10-2-3-11(7-17)20-10/h2-3,5,8,12,15,17H,4,6-7H2,1H3,(H,18,19)/t12-/m0/s1 INCHIAUX=FYBRSBJTMWGSIR-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344513 SCANS=1486 61.436451 53801.628906 67.681587 50012.957031 77.908783 46498.878906 83.061302 55557.582031 92.549088 91902.179688 92.554413 128728.90625 93.033981 93210.757812 94.041847 976768.5 94.065628 74603.734375 95.050407 364058.78125 95.060829 3125773.75 96.068642 1439451.625 97.076492 12817706.0 109.052383 252720.625 109.065224 79725.976562 109.06852 78159.585938 109.076317 3884653.25 109.084106 79131.273438 110.060028 84395.554688 110.071648 570021.0625 110.084373 179105.703125 111.044579 82507.023438 117.43721 52792.335938 118.065147 57062.324219 120.037788 53150.285156 120.044548 3686146.0 121.076187 151753.0 122.060318 817794.0 122.802048 54035.980469 123.091888 162211.265625 124.087059 2676253.25 125.071098 129374.28125 125.094849 2375430.0 133.066193 107671.96875 133.075775 733886.5 134.071167 749246.625 135.092117 173385.4375 136.086823 1371168.375 137.09407 262788.4375 145.075989 485170.03125 146.083832 62718.011719 147.091324 485078.1875 148.039185 1033133.25 148.075516 136031.296875 148.086823 668812.1875 149.107056 131011.015625 153.06575 347450.5625 154.073456 229760.9375 159.091461 1068878.875 160.075378 470896.5 160.087067 675647.875 160.100021 127129.15625 161.071121 326665.75 161.094498 160296.921875 161.107788 202854.359375 162.102295 155337.921875 163.073914 92161.75 163.086502 1321420.875 163.110123 153839.40625 164.118256 105324.554688 166.038757 46965.019531 166.049713 2159853.75 170.042038 84556.21875 170.092453 415541.96875 171.091553 98255.835938 173.10733 552263.4375 174.102844 438133.9375 175.08638 1112885.625 175.110443 157382.046875 176.118042 668598.9375 177.101929 649212.875 180.064133 63192.144531 180.076599 2169529.25 181.084122 443722.125 183.090988 106868.335938 186.079559 58852.894531 187.086533 1241453.375 188.094147 945267.0625 188.111832 61531.199219 188.118668 102843.75 189.102158 3070941.25 189.119843 114425.78125 190.109955 6730604.5 190.133392 692491.5 191.117706 2456481.5 199.086502 302958.0 200.118271 513914.15625 201.102219 898236.125 203.105881 71995.632812 204.065582 165720.5 207.112259 117886.6875 208.107803 152912.859375 216.112717 445340.90625 217.097137 85347.023438 218.128616 11016004.0 220.107864 3402179.25 220.12973 101496.765625 234.12355 281765.59375 244.108032 147340.921875 245.091492 242603.6875 262.118347 14763265.0 270.728088 63134.878906 280.128906 2629649.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344514 PEPMASS=302.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H17N3O4/c1-16-8-14-5-9(16)4-12(13(18)19)15-6-10-2-3-11(7-17)20-10/h2-3,5,8,12,15,17H,4,6-7H2,1H3,(H,18,19)/t12-/m0/s1 INCHIAUX=FYBRSBJTMWGSIR-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344514 SCANS=1487 50.341709 3054.14502 52.904491 4269.614746 55.05497 4175.708496 64.277657 3403.716064 75.143806 4506.352539 78.092293 3720.268555 83.049881 26796.191406 89.206017 4562.888672 92.549873 10694.931641 92.554871 5194.138184 96.006203 29099.539062 97.076607 9309.853516 98.071602 3856.55249 101.476738 3747.806396 103.924347 4048.181152 111.04438 209789.046875 111.051331 4197.67041 119.05809 45218.863281 131.05777 37174.449219 133.025787 10472.948242 134.033676 19114.474609 135.041718 13664.082031 146.068848 13195.671875 147.052795 12275.685547 148.964386 59134.109375 150.05249 54896.058594 162.052414 159835.1875 165.990799 270221.6875 166.005295 6272.11377 174.063583 12740.394531 175.047714 297200.59375 180.062683 29874.947266 187.972626 80458.03125 188.031891 54372.921875 189.102509 5239.918457 192.074203 2675310.25 192.110809 19311.119141 204.073837 10798.848633 206.042297 279471.6875 210.084946 6069.883789 211.084 17129.095703 228.087006 30318.923828 229.094467 47619.449219 240.110565 78820.90625 255.959915 12386.496094 257.089111 13804.178711 258.120483 30449.550781 272.031342 5126.283203 284.100372 13804.712891 300.043335 4955.65918 302.110748 1283413.0 302.306183 17493.345703 END IONS BEGIN IONS TITLE=CCMSLIB00016344515 PEPMASS=302.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H17N3O4/c1-16-8-14-5-9(16)4-12(13(18)19)15-6-10-2-3-11(7-17)20-10/h2-3,5,8,12,15,17H,4,6-7H2,1H3,(H,18,19)/t12-/m0/s1 INCHIAUX=FYBRSBJTMWGSIR-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344515 SCANS=1488 50.84259 6348.422363 53.031921 6035.983887 55.737148 6244.452148 62.8256 7488.347168 75.526207 6890.305176 76.554413 7055.548828 82.166557 6743.879395 83.049797 67976.851562 92.551773 17924.505859 93.365387 7607.88916 96.006027 42794.832031 97.076607 21857.240234 107.976913 8337.115234 111.044327 450022.71875 111.051163 10621.644531 117.031708 6780.367188 119.05809 98931.210938 129.127182 18780.171875 131.057709 68867.851562 133.025864 14852.725586 134.033539 29387.033203 135.041214 21495.912109 140.143478 12577.119141 146.068817 33030.683594 147.052505 25669.576172 150.052628 112177.0 161.310654 7672.82666 162.038605 7522.273926 162.052383 354842.0625 162.066422 10627.452148 174.064178 20685.119141 175.047699 637678.4375 180.063126 69669.226562 188.031601 149198.984375 192.027191 20908.046875 192.037796 44093.542969 192.045349 25108.800781 192.074142 6477548.0 192.109924 44226.570312 204.073959 35381.148438 206.042282 689962.6875 210.084885 17668.507812 211.083771 41298.121094 228.087112 79733.796875 229.094513 109521.21875 240.110367 185061.6875 257.09021 32445.087891 258.120728 77029.203125 270.280701 9633.724609 284.099884 49512.839844 302.110718 3026481.5 302.181763 24246.060547 302.305298 80278.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016344516 PEPMASS=202.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccc(CO)o1 INCHI=InChI=1S/C9H15NO2S/c1-13-5-4-10-6-8-2-3-9(7-11)12-8/h2-3,10-11H,4-7H2,1H3 INCHIAUX=SNSHZSIIKXUGKK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344516 SCANS=1489 50.818981 52999.308594 52.031898 63770.472656 53.0396 118012.765625 55.018909 79861.132812 55.05513 1478329.0 57.230869 64978.222656 61.011532 145548.78125 65.039368 704461.5625 67.054764 89265.023438 69.034264 935333.125 69.070702 382367.34375 75.027031 4552332.0 79.01857 81605.976562 82.04229 91519.15625 83.039619 94573.445312 83.049789 23517772.0 83.086166 142519.15625 92.053436 697524.6875 92.553558 162125.71875 93.03437 91221.242188 95.049767 164329.296875 111.014389 140307.9375 111.023773 414933.8125 111.028313 967079.8125 111.031982 868134.0 111.04438 158354000.0 111.057114 889600.3125 111.060371 1124764.0 111.069656 256263.515625 125.005287 73089.890625 142.158432 419733.59375 202.088226 222998.0 202.162445 1106551.25 215.111176 71241.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016344517 PEPMASS=202.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccc(CO)o1 INCHI=InChI=1S/C9H15NO2S/c1-13-5-4-10-6-8-2-3-9(7-11)12-8/h2-3,10-11H,4-7H2,1H3 INCHIAUX=SNSHZSIIKXUGKK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344517 SCANS=1490 51.02404 290454.28125 52.032051 473792.28125 53.039509 370176.21875 55.01865 319422.53125 55.052601 588114.1875 55.055099 5937172.5 57.034618 249894.59375 64.758904 271043.09375 65.039391 2189974.0 69.034248 3234054.5 75.023552 209897.28125 75.027008 16835330.0 82.648743 252463.25 83.039497 472661.5 83.049767 83086104.0 83.641998 274019.15625 92.053452 2233953.0 92.547867 699700.375 92.553978 1332521.25 93.034317 402089.71875 98.588753 303276.78125 108.499962 302935.96875 111.019333 892478.875 111.023773 1388169.125 111.028313 4070844.5 111.032028 3111857.75 111.044357 560243840.0 111.057114 2938733.75 111.060364 3249226.0 111.074333 768401.375 198.763382 280384.8125 202.089325 676244.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344518 PEPMASS=241.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C12H20N2O3/c1-10(16)14-7-3-2-6-13-8-11-4-5-12(9-15)17-11/h4-5,13,15H,2-3,6-9H2,1H3,(H,14,16) INCHIAUX=VHDYQPYJHFWJRK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344518 SCANS=1491 50.016029 73745.578125 52.41489 77621.789062 53.829021 85999.109375 55.05513 793894.75 55.45504 79100.914062 55.694321 77843.671875 55.785381 128518.554688 60.0452 110598.554688 60.2551 84003.15625 65.039513 382155.59375 69.034271 530351.0 70.0326 81929.632812 70.066017 432781.40625 72.045143 1272679.5 72.081497 2145677.5 72.085228 163130.375 83.049782 13449918.0 85.219437 94464.890625 92.552803 245539.796875 93.034286 107431.835938 94.072609 83482.875 95.049652 730493.9375 110.060387 4439689.5 110.534576 109285.015625 111.014503 116156.078125 111.028343 793028.75 111.032066 716056.875 111.044357 119727840.0 111.057167 572657.125 111.060364 776374.9375 111.06472 239455.859375 111.069191 142252.078125 112.07621 460686.375 114.091591 27763408.0 115.087051 151447.171875 128.571808 90273.898438 131.117905 30937422.0 131.138214 144342.40625 135.043793 517354.0 141.102234 273147.6875 164.106903 14503922.0 181.133499 836224.3125 181.531784 102005.882812 195.149277 1395556.875 211.144516 242129.859375 223.098251 351569.4375 223.108856 256117.78125 223.143875 58233744.0 223.188675 421701.09375 232.117584 129105.984375 241.154388 2780651.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344519 PEPMASS=186.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C9H15NO3/c11-5-1-4-10-6-8-2-3-9(7-12)13-8/h2-3,10-12H,1,4-7H2 INCHIAUX=XZAZNVFHNIDXMO-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344519 SCANS=1492 50.016121 9683.21875 51.024071 27843.439453 52.031921 29996.324219 53.039612 24477.341797 55.01873 23478.294922 55.05278 6888.340332 55.055092 355300.8125 55.057838 13989.945312 55.213989 8047.358398 58.065971 137246.96875 61.597759 8410.379883 63.998539 9177.814453 64.587181 11331.458008 65.039368 156861.78125 67.054764 16356.93457 69.034264 236269.890625 70.065979 21701.964844 75.027184 20142.503906 76.076408 1931933.125 79.0186 19530.085938 81.034492 19375.652344 82.042091 19186.726562 83.039574 47183.945312 83.049782 6174697.5 83.057869 14719.055664 83.060158 40539.660156 83.063454 14451.088867 83.065529 10233.605469 84.081673 14326.142578 86.060783 32504.941406 88.022179 14767.848633 93.034264 23473.126953 94.041443 13302.582031 95.049721 40092.996094 108.044312 20598.095703 109.029587 16223.537109 109.052391 119690.695312 109.07666 33085.757812 110.921356 13032.330078 111.010498 58757.289062 111.014091 33225.972656 111.019043 40859.457031 111.023788 120841.914062 111.028236 345443.65625 111.031967 299311.71875 111.044357 51393160.0 111.05703 247760.5625 111.060349 293190.0 111.065323 118883.601562 111.069199 80654.546875 111.073982 37842.144531 111.079323 10947.353516 111.082199 18331.167969 111.105568 13548.053711 111.16391 16138.59668 123.026787 13405.237305 125.005508 262283.0 126.054947 84034.007812 140.052017 16789.050781 140.107468 14714.871094 143.01593 30861.017578 151.020462 63565.214844 168.047256 48664.324219 168.101852 262353.03125 186.058334 94443.484375 186.112228 392645.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344520 PEPMASS=199.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C10H18N2O2/c11-5-1-2-6-12-7-9-3-4-10(8-13)14-9/h3-4,12-13H,1-2,5-8,11H2 INCHIAUX=MPYLSRBQNQQTJF-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344520 SCANS=1493 51.35677 102556.96875 51.621731 124976.914062 55.055019 570746.5 59.498631 127221.804688 63.946152 138845.671875 65.039352 284048.0 69.034073 364704.75 70.065887 497946.5625 72.081512 18804044.0 72.08445 377134.09375 82.06572 343432.5 83.049782 9610339.0 83.053757 148779.765625 84.081352 216354.234375 89.10791 8762873.0 89.719872 123463.09375 92.55114 317999.8125 95.049431 521728.09375 98.869827 138256.375 110.060371 2346775.25 111.014679 204896.140625 111.028343 760629.25 111.032051 541806.4375 111.04435 128304976.0 111.060303 923747.6875 111.06472 322414.46875 112.076202 234926.046875 113.909088 148123.703125 114.534218 146406.15625 122.060387 257230.1875 134.097397 180878.921875 135.589355 137399.65625 136.112076 1705630.0 146.096649 136000.796875 153.138596 1564556.25 157.238708 130131.460938 163.123062 211105.40625 164.106873 10098097.0 178.583603 159832.59375 181.13324 2326922.0 182.117493 6354219.0 199.144043 8982410.0 199.159103 123095.296875 214.561111 135059.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016344521 PEPMASS=199.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C10H18N2O2/c11-5-1-2-6-12-7-9-3-4-10(8-13)14-9/h3-4,12-13H,1-2,5-8,11H2 INCHIAUX=MPYLSRBQNQQTJF-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344521 SCANS=1494 55.055111 696619.125 55.831242 103100.953125 60.00304 108016.992188 65.039368 310730.9375 69.034233 453667.03125 70.066017 376603.21875 70.660332 111225.039062 72.081528 17953818.0 77.619812 111762.953125 81.921516 120339.976562 82.065842 319832.59375 83.049767 10021564.0 84.081329 150805.984375 89.10791 7675140.0 92.550583 273282.71875 95.04982 365545.71875 99.092232 183240.203125 110.060364 2584204.25 111.014763 203719.09375 111.028313 798747.5625 111.032028 743916.25 111.044357 128541368.0 111.057007 684862.9375 111.060287 978836.25 111.078148 189010.65625 112.076149 157583.859375 122.060066 196127.96875 130.086609 131363.78125 136.112076 2142020.25 140.952637 128558.773438 146.095444 137058.078125 153.138535 1394217.75 164.092407 140518.125 164.106934 9492298.0 181.133438 2652398.75 182.093231 174048.34375 182.117508 6284973.5 199.144043 8483492.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344522 PEPMASS=221.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C10H18N2O2/c11-5-1-2-6-12-7-9-3-4-10(8-13)14-9/h3-4,12-13H,1-2,5-8,11H2 INCHIAUX=MPYLSRBQNQQTJF-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344522 SCANS=1495 55.281288 5579.09082 58.067532 3779.525635 59.334259 3500.443848 62.536831 4033.106445 63.646542 3776.479492 71.983131 3815.681885 74.872398 3780.357178 79.14135 4253.94043 84.044739 4396.550781 86.151352 3954.602783 90.253937 4212.421875 90.971863 7657.615723 90.977158 103937.054688 92.548843 4595.291992 92.553658 6376.049316 107.049469 8259.414062 113.960251 5510.980957 115.091476 4886.21875 118.065361 4833.878418 127.584793 4441.154785 160.449753 4254.849609 162.075912 36996.054688 180.086243 10849.006836 197.156464 5861.366699 221.125839 2589071.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344523 PEPMASS=272.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H17NO4S/c1-2-5-18-8-11(12(15)16)13-6-9-3-4-10(7-14)17-9/h2-4,11,13-14H,1,5-8H2,(H,15,16)/t11-/m0/s1 INCHIAUX=CSEXUVLUPYCWPZ-NSHDSACASA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch5_P5_C7.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344523 SCANS=1496 51.96212 166464.4375 55.055111 3110471.0 55.057598 280219.75 57.38895 180459.625 65.039352 1504196.75 65.04248 222720.09375 65.796219 183037.515625 69.034248 1595671.25 70.876953 190489.4375 73.011414 2547335.0 82.042282 200548.390625 83.049797 38860992.0 87.598373 170038.671875 92.550087 558943.25 92.555481 231704.671875 93.034027 258289.171875 109.052513 540476.9375 110.060493 532681.75 111.014664 292156.90625 111.028358 1808476.125 111.032066 1511970.5 111.044388 269247808.0 111.060364 1722563.25 111.069252 331803.6875 145.020035 364540.03125 145.031754 14512654.0 145.043671 251621.90625 162.058304 2652785.5 174.058685 208886.65625 188.520691 220293.25 254.084351 478807.09375 270.355133 193332.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344524 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H17NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,8,10,13-14H,2-4H2,1H3,(H,11,12)(H,15,16) INCHIAUX=GQPXZSBJCWPLCI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344524 SCANS=1497 57.03196 2008.432739 57.034382 10015.727539 60.045238 7698.588867 68.05024 7249.523438 70.065804 11352.360352 71.159157 1951.339966 72.045052 23936.378906 74.060707 17118.039062 80.059097 1829.838135 84.044998 2267.724854 86.060677 6425.845703 88.039917 4127.319824 88.076271 2996.982178 91.05442 10120.355469 92.057983 4869.606445 92.553093 3844.998047 98.060463 26070.287109 100.039467 2110.63623 100.075607 2707.811523 102.048126 2750.549072 102.055267 113346.21875 102.06221 3643.946045 104.070877 132571.703125 114.055161 34876.09375 116.070763 95768.929688 117.054764 75122.65625 119.049187 2329.44873 119.085777 6475.077148 120.065666 16238.108398 120.08062 3918.397217 120.089012 5195.20166 121.08419 3113.003906 126.054871 5068.001465 128.07106 5491.59668 130.085602 2579.938721 132.06543 285785.8125 134.08136 17916.75 140.070236 3488.334961 144.065369 47725.703125 145.049362 49054.21875 146.080948 26564.320312 146.096161 9603.519531 147.099701 31375.521484 151.075165 93595.453125 158.080948 72984.242188 159.424133 2382.157471 162.076004 19963.490234 162.088791 3683.935303 163.123444 3660.802246 165.110245 7892.678711 171.928741 2168.375488 174.075851 14644.894531 176.059631 5282.257812 176.091492 781314.1875 190.069 3871.839844 191.118652 2920.323486 192.18248 3824.133789 194.102005 33190.554688 195.110519 2957.589355 215.959641 2222.827637 218.102036 51763.621094 218.136658 6584.624512 218.190704 2873.341064 221.091599 2341.244141 236.112259 339697.53125 236.163208 41648.824219 236.182861 3860.844482 END IONS BEGIN IONS TITLE=CCMSLIB00016344525 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H17NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,8,10,13-14H,2-4H2,1H3,(H,11,12)(H,15,16) INCHIAUX=GQPXZSBJCWPLCI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344525 SCANS=1498 50.521221 8876.929688 50.639389 9397.78418 56.050129 18137.550781 57.03429 89084.195312 57.745602 10705.522461 60.04509 98510.976562 60.163239 10196.275391 61.029301 13765.904297 67.587547 10466.360352 68.050163 116799.835938 70.029457 19328.998047 70.065933 69888.539062 72.045036 228281.71875 74.060722 191912.703125 80.123657 11978.179688 84.045097 25711.730469 86.060692 83314.164062 88.039581 19684.238281 88.07634 22255.232422 91.054787 60480.664062 92.058167 19815.753906 92.549767 21013.585938 96.044762 14577.869141 98.060387 281744.78125 100.039169 22934.919922 100.076523 13073.112305 102.055252 1217106.25 104.070847 1409109.625 112.759827 12450.592773 114.055153 445522.46875 116.058769 17336.419922 116.070717 1252549.5 117.054718 742073.4375 119.085732 31611.84375 119.800758 13307.547852 120.065514 199131.484375 126.055023 54214.015625 128.070877 71057.242188 130.086288 42215.902344 132.065399 2951153.5 133.826324 11090.297852 134.080994 171469.265625 140.070419 52001.304688 140.886902 13391.865234 144.053802 20749.107422 144.065323 533733.4375 145.049347 551880.0 146.080963 240741.140625 146.117249 32610.691406 148.111633 13005.557617 151.075104 95107.046875 158.080948 902349.875 162.075821 213910.015625 174.07608 181816.875 176.059906 61264.523438 176.091476 8315901.0 176.116852 42469.660156 176.123367 60769.039062 186.076263 21097.460938 194.102066 398458.4375 204.555313 11723.082031 218.080032 15653.678711 218.101959 626440.6875 218.123505 16361.366211 236.064056 17016.216797 236.112305 3639372.5 236.160019 81225.742188 236.181778 105010.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016344526 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H17NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,8,10,13-14H,2-4H2,1H3,(H,11,12)(H,15,16) INCHIAUX=GQPXZSBJCWPLCI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344526 SCANS=1499 52.811352 2191.287109 52.977039 1924.606323 55.004189 1980.389404 55.018929 2339.426758 55.34013 1979.236938 56.050381 3300.963135 70.065643 2989.371826 74.06073 47434.757812 82.065811 5862.102051 82.928329 2113.117676 83.697533 2168.545166 86.060509 3017.539307 91.054802 3568.36792 92.070824 5179.560547 98.05426 3190.625244 98.06041 51672.769531 99.044472 3088.734131 99.147102 2208.956787 102.055107 2460.634277 105.070107 6279.005859 108.081207 2217.45459 110.060257 15701.262695 112.075943 19160.517578 116.070549 17483.753906 119.085747 2849.86499 120.080887 13938.652344 124.075867 9342.53125 126.091171 9195.557617 127.068573 4075.27832 128.070602 119368.773438 128.080338 3600.470459 128.084686 2418.373779 130.086273 21059.271484 132.065308 3475.579102 134.096298 3458.794678 136.075607 6110.056152 137.337128 2250.098145 142.012177 2170.140625 142.085953 5007.36084 144.06546 21450.365234 145.048019 2569.880615 146.080658 5555.760742 148.112137 11178.495117 150.265289 2206.914307 151.07515 35660.011719 154.073349 3154.740723 154.086075 99880.007812 154.096085 1919.615601 154.09906 3094.796387 156.065262 39378.488281 158.080368 4496.696777 162.053223 2110.244873 162.076294 4835.123535 165.830948 2515.459229 172.081207 3294.914307 172.096497 125061.132812 172.111664 2871.726318 174.07579 82538.03125 174.089111 2518.829834 176.091431 20104.966797 182.081253 12116.22168 189.125473 2631.329346 190.107117 837518.8125 200.072113 5010.064453 200.091492 189629.734375 200.110611 4376.545898 218.080338 4840.106445 218.101959 134717.234375 218.123627 3975.821289 218.189835 8355.225586 227.586426 2578.422363 236.112381 737400.4375 236.161438 30531.761719 236.20108 6589.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016344527 PEPMASS=258.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C9H17NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,8,10,13-14H,2-4H2,1H3,(H,11,12)(H,15,16) INCHIAUX=GQPXZSBJCWPLCI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344527 SCANS=1500 55.58469 4062.582764 58.65773 4406.209961 61.06385 4814.008789 62.088402 5326.583008 79.059151 5114.970703 86.294968 4962.986816 92.551697 7254.847656 97.618103 4994.221191 114.052933 47448.75 167.031082 16693.488281 189.540176 5786.499023 202.461807 6230.680176 212.088501 18818.5625 222.073364 18919.863281 240.083664 246432.375 240.120422 7252.225098 258.094391 2040748.0 258.15152 16756.902344 268.450806 6901.674316 END IONS BEGIN IONS TITLE=CCMSLIB00016344528 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)C(O)O)ccc1O INCHI=InChI=1S/C12H19NO4/c1-8(12(15)16)13-6-5-9-3-4-10(14)11(7-9)17-2/h3-4,7-8,12-16H,5-6H2,1-2H3 INCHIAUX=PRQHUKXWBZQLKO-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344528 SCANS=1501 50.894192 416913.6875 51.024158 462259.53125 60.533562 544068.0 61.680359 524235.46875 63.0084 458808.71875 64.48658 488203.71875 65.079987 505828.59375 68.272041 477418.8125 74.060593 1584442.75 79.054672 661319.3125 83.461342 610664.3125 84.627182 469627.8125 91.054626 16742121.0 92.07106 9674435.0 92.55323 715431.6875 92.828667 496482.65625 95.049561 9042638.0 104.070862 4160470.25 108.907722 672041.875 119.04071 1377633.875 119.049263 35757268.0 119.05603 414050.46875 120.876877 566156.375 123.08036 3007813.25 131.50592 577168.3125 136.051544 4563259.5 137.059341 4696050.5 145.133163 3901848.75 151.042252 1746210.625 151.049835 4323521.0 151.054947 2599424.75 151.075195 729742528.0 151.095169 4993283.5 151.100494 4915640.5 151.107346 1736912.875 151.114914 940696.3125 151.129654 1105134.5 163.074371 683032.125 180.101685 5093276.0 180.323044 724978.625 190.74559 543794.3125 202.097717 565890.375 224.127716 12818135.0 242.138229 223699136.0 242.188522 1292091.25 253.221771 646564.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344529 PEPMASS=269.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(O)O INCHI=InChI=1S/C12H16N2O5/c1-7(12(18)19)14-9-4-2-8(3-5-9)11(17)13-6-10(15)16/h2-5,7,12,14,18-19H,6H2,1H3,(H,13,17)(H,15,16) INCHIAUX=DNACOBNYYQLIGN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344529 SCANS=1502 63.674271 18885.923828 74.024117 45219.992188 92.05011 40797.824219 92.553703 45608.457031 94.065514 104542.992188 105.057899 53217.859375 106.065353 223482.359375 107.87207 24297.927734 108.685577 19945.269531 117.057007 28633.898438 120.044434 524891.9375 120.080841 67233.476562 130.064545 27003.650391 132.044189 291309.28125 132.070709 31337.869141 132.080719 623113.3125 135.068008 72733.851562 146.059967 320388.53125 150.091263 318626.6875 151.075104 70284.03125 152.07872 142581.28125 158.059708 210294.546875 161.070572 212371.140625 163.086426 135927.578125 167.057251 38203.460938 168.101578 276670.3125 176.070358 706467.4375 187.086899 57655.816406 189.102798 25572.654297 194.044052 202115.21875 194.05188 146609.859375 194.080963 24786814.0 194.110611 133405.421875 194.117691 168865.15625 194.138596 41210.402344 195.075577 112548.289062 205.060364 286836.09375 207.035706 38174.710938 207.076157 6553552.5 221.091766 476789.15625 233.091705 959595.3125 251.102127 2528812.25 269.112762 2467939.25 269.143158 131679.328125 291.673004 26845.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016344530 PEPMASS=291.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(O)O INCHI=InChI=1S/C12H16N2O5/c1-7(12(18)19)14-9-4-2-8(3-5-9)11(17)13-6-10(15)16/h2-5,7,12,14,18-19H,6H2,1H3,(H,13,17)(H,15,16) INCHIAUX=DNACOBNYYQLIGN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344530 SCANS=1503 54.446949 9117.537109 58.02935 11589.162109 64.309448 10721.177734 75.162018 11009.709961 82.629898 12366.517578 89.069969 12982.933594 90.977112 30258.003906 92.54882 28404.833984 92.554657 21333.185547 168.041763 27566.351562 176.070526 16713.730469 194.080994 2722182.25 200.163712 12546.841797 216.062851 1907568.25 225.159119 22171.429688 231.03862 15379.626953 255.169403 114039.195312 273.08432 21340.945312 291.094604 3360948.25 291.121094 94271.390625 291.189728 20147.146484 291.225647 23421.107422 309.103394 19732.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016344531 PEPMASS=295.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(O)O INCHI=InChI=1S/C14H18N2O5/c1-7(13(18)19)16-12(14(20)21)4-8-6-15-11-3-2-9(17)5-10(8)11/h2-3,5-7,12-13,15-19H,4H2,1H3,(H,20,21)/t7?,12-/m0/s1 INCHIAUX=ZZRPTBJBONLQJM-LRUBCLLZSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344531 SCANS=1504 58.776058 21112.017578 59.014252 13278.046875 63.888119 14452.435547 70.029442 136158.140625 70.678307 16684.070312 72.365868 15788.844727 77.039673 25044.96875 82.346359 16258.657227 84.069344 16605.380859 88.039848 1161237.75 89.405067 17384.664062 90.530373 15265.299805 91.054626 360564.375 91.060051 22656.302734 91.28334 20597.292969 92.552979 127186.53125 98.024277 26229.152344 103.054512 83478.304688 114.584686 16050.977539 119.073112 40676.433594 120.063141 61791.183594 120.080887 8497394.0 121.064888 565884.0 130.065048 503721.875 131.049026 332387.8125 135.08017 42994.398438 144.080765 69194.140625 146.096146 39751.246094 147.091476 71555.632812 148.075546 18752.144531 151.075195 20927.1875 157.064743 126592.640625 157.617691 21540.53125 163.075058 764101.5625 171.044479 16783.951172 172.06398 10299.120117 172.07547 568279.125 175.074265 37077.0 175.086365 3043660.25 176.070312 50234.644531 180.068787 66613.1875 180.07666 47232.917969 180.089844 187460.5625 180.101624 9248465.0 180.134415 58160.28125 182.059875 285823.8125 189.102097 184265.21875 190.085999 478628.53125 200.070343 3233091.75 203.081039 186718.25 213.612625 18514.8125 217.096863 831950.8125 218.080963 428864.4375 218.102142 24730.28125 228.065155 327307.3125 235.057999 47801.277344 235.107315 6670158.0 235.156403 43774.605469 242.080658 42707.710938 245.066666 34428.859375 245.091766 603871.25 246.076447 33902.507812 249.123123 31978.289062 260.091339 1797777.25 263.101959 209633.90625 277.117889 544667.5 278.101685 77468.289062 295.128235 821544.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344532 PEPMASS=295.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(O)O INCHI=InChI=1S/C14H18N2O5/c1-7(13(18)19)16-12(14(20)21)4-8-6-15-11-3-2-9(17)5-10(8)11/h2-3,5-7,12-13,15-19H,4H2,1H3,(H,20,21)/t7?,12-/m0/s1 INCHIAUX=ZZRPTBJBONLQJM-LRUBCLLZSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344532 SCANS=1505 51.01556 26873.111328 53.365959 6220.381836 57.712009 5874.615723 68.817253 6089.940918 74.02449 7749.783691 74.060677 53651.464844 90.977112 1698633.875 92.071037 197811.578125 92.548439 17394.90625 92.554573 23933.794922 102.055267 868586.125 106.065773 7264.029297 110.071579 8290.55957 112.956367 6580.019043 115.054482 13738.538086 116.070671 15634.380859 120.081017 17954.371094 122.273819 7763.17334 130.050217 16290.097656 131.049042 19703.867188 132.080795 40767.527344 133.05249 10053.248047 133.064407 10278.852539 134.05983 258012.203125 146.059738 52165.414062 148.036316 10050.787109 148.050781 31083.123047 148.060394 1189064.875 148.075439 3106956.75 148.099686 21194.005859 150.075882 9124.65918 156.07724 8054.605469 158.05954 113983.242188 158.963867 1366762.5 159.067078 49673.769531 160.039154 36578.949219 160.075455 781382.6875 162.027328 19123.726562 162.032715 18874.404297 162.054672 3608708.25 162.090652 12799.025391 174.078903 21296.03125 175.086853 9753.294922 176.070374 30307.966797 186.054596 329338.75 190.085938 11057.568359 198.087051 11059.730469 203.054321 7198.276367 204.02565 76054.09375 204.033936 59778.179688 204.065292 11761102.0 204.0961 56021.859375 204.105453 76655.273438 204.139435 13913.042969 226.044571 75272.78125 226.950989 371226.09375 227.047943 611444.375 233.09198 13532.12793 249.12291 542385.75 265.644226 7128.650391 277.117737 63538.921875 295.128265 2406166.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344533 PEPMASS=317.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(O)O INCHI=InChI=1S/C14H18N2O5/c1-7(13(18)19)16-12(14(20)21)4-8-6-15-11-3-2-9(17)5-10(8)11/h2-3,5-7,12-13,15-19H,4H2,1H3,(H,20,21)/t7?,12-/m0/s1 INCHIAUX=ZZRPTBJBONLQJM-LRUBCLLZSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344533 SCANS=1506 55.930119 41060.484375 60.429169 43279.960938 73.8778 39601.5 74.887138 38680.085938 75.369339 44881.867188 79.276466 79636.539062 92.550987 323842.0 97.770203 46827.554688 98.034233 67282.367188 114.052643 379912.78125 126.052437 815224.0625 170.042068 9990001.0 170.052979 213780.6875 198.052231 5100269.5 216.061752 96724.523438 226.046936 4827691.0 271.105194 130128.171875 273.11972 61096.441406 299.099579 1988660.75 299.134308 67827.445312 317.110016 33602204.0 317.169891 310758.03125 317.184967 218806.296875 318.896545 49681.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016344534 PEPMASS=206.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)C(O)O INCHI=InChI=1S/C9H19NO4/c1-7(9(13)14)10-6-4-2-3-5-8(11)12/h7,9-10,13-14H,2-6H2,1H3,(H,11,12) INCHIAUX=RITZIFGWCIBVOL-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344534 SCANS=1507 51.533932 359308.53125 51.921589 127023.484375 55.05529 235519.21875 58.167141 147384.0 58.78783 143047.515625 66.377113 166274.765625 69.070549 2243504.5 70.065758 664004.3125 73.06543 402337.90625 74.060677 1377935.875 76.61898 135534.1875 79.05471 241312.03125 92.071136 1998624.25 96.081131 605153.25 97.065247 1123148.375 98.096786 18773072.0 98.103371 391371.9375 112.112213 650948.0 114.091637 2145426.5 115.075562 1619784.25 124.112213 698547.3125 126.091316 31573092.0 132.101868 394697.5 134.096298 191543.828125 140.106674 772542.5 142.122467 247825.328125 144.101715 42893048.0 144.125351 240699.546875 144.46582 157672.515625 145.248169 187809.890625 152.10675 2352496.5 158.117752 271145.34375 170.117249 24361766.0 188.127869 57385944.0 188.162033 310896.625 206.075638 256444.203125 206.098175 1070446.625 206.138397 172752384.0 206.169662 761575.6875 206.178864 1213992.375 206.190521 444429.6875 214.787567 179411.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344535 PEPMASS=263.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)C(O)O)C(=O)O INCHI=InChI=1S/C11H22N2O5/c1-7(10(15)16)12-6-4-3-5-9(11(17)18)13-8(2)14/h7,9-10,12,15-16H,3-6H2,1-2H3,(H,13,14)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=XESAZKRWCOVMDR-NETXQHHPSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344535 SCANS=1508 54.880741 134107.3125 57.64753 126013.890625 60.04533 143617.890625 65.192207 136454.84375 65.788628 262990.375 70.065666 484293.84375 74.060738 388606.03125 74.994797 141305.1875 75.335442 143295.375 80.377243 182167.03125 84.081329 13104432.0 84.085793 141308.65625 85.065063 607190.5625 86.096626 249981.9375 86.668648 143408.34375 92.071182 1070933.875 92.552032 314462.96875 96.076317 159495.578125 96.0812 1794729.25 98.096733 1698517.625 102.091728 297593.5 110.096519 472583.875 112.07592 270537.84375 113.10022 253478.125 113.107513 3195744.25 122.096169 753131.1875 124.111931 181258.890625 126.091331 3880828.5 128.070633 1996046.75 128.10672 340873.65625 129.102097 2066777.125 130.086227 11530739.0 137.107407 808230.5 138.091003 1345799.875 139.122833 783225.625 140.106598 1607240.5 141.101944 399168.6875 142.075424 278446.78125 142.086044 4605687.0 142.122009 269836.78125 142.264557 175475.6875 144.101639 235675.453125 147.112701 285956.96875 154.085693 477389.34375 155.117661 17365186.0 155.128204 234734.796875 156.100708 223514.28125 157.133255 1665271.25 158.117355 8151274.0 158.128281 130295.0625 159.112625 2508009.5 168.101761 440517.6875 172.096588 3054989.0 176.127853 822813.375 181.132095 253002.484375 183.112869 740466.75 184.096588 1778323.125 185.112991 268454.3125 185.128326 3654847.0 189.122879 470794.9375 201.123093 17259912.0 201.13768 308171.25 203.138611 3106755.5 209.127411 275865.71875 215.13858 192817.5625 221.149261 7680190.5 221.171265 303056.96875 227.138626 8865405.0 227.157288 122687.15625 245.149139 28568700.0 263.112579 3533930.5 263.124451 560422.4375 263.159668 168665648.0 263.205841 1282540.875 263.217377 1212492.25 263.27002 203275.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016344536 PEPMASS=285.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)C(O)O)C(=O)O INCHI=InChI=1S/C11H22N2O5/c1-7(10(15)16)12-6-4-3-5-9(11(17)18)13-8(2)14/h7,9-10,12,15-16H,3-6H2,1-2H3,(H,13,14)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=XESAZKRWCOVMDR-NETXQHHPSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344536 SCANS=1509 55.479191 42888.425781 60.593922 49974.816406 60.92448 44310.414062 65.691948 47332.390625 71.283928 139255.75 71.287514 60739.695312 83.710114 52596.039062 92.549438 138878.625 97.43634 48079.097656 106.220169 49918.363281 180.098892 767441.75 194.078323 761148.25 197.125763 7011489.5 198.109222 417825.75 207.110519 370010.34375 208.094101 236809.15625 211.104675 104282.140625 212.607574 82233.671875 225.120285 753531.0 226.104309 327193.875 243.130859 1157569.25 267.131195 719070.4375 285.075531 444633.59375 285.09024 316509.96875 285.141388 68866096.0 285.206879 490783.78125 285.22525 168944.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344537 PEPMASS=210.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)C(O)O INCHI=InChI=1S/C12H19NO2/c1-9(13-10(2)12(14)15)8-11-6-4-3-5-7-11/h3-7,9-10,12-15H,8H2,1-2H3 INCHIAUX=UVFVQMLBHQYSRN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344537 SCANS=1510 52.53648 62571.34375 65.039459 74155.632812 74.060677 2165354.25 75.339706 82615.25 77.896561 77857.726562 83.083298 67597.515625 91.042847 133393.859375 91.054657 25128556.0 92.062187 101398.484375 92.065117 120414.289062 92.071022 4570844.0 92.548103 177092.21875 92.553574 199259.484375 98.390846 82852.875 102.865479 80386.257812 105.070084 852274.5625 118.086594 87749.289062 119.085579 27379884.0 134.059875 891586.25 135.053741 149307.484375 135.06337 3336833.25 144.080429 192290.6875 146.09639 193287.046875 148.111877 1172627.625 151.075424 333549.96875 152.078552 1181138.125 156.080658 164842.265625 162.0914 238328.375 164.106689 1890584.625 169.105057 80073.195312 174.091278 191809.8125 192.101593 3948743.25 192.137894 4395106.0 210.094971 172054.953125 210.115067 536153.375 210.148438 43647308.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344538 PEPMASS=210.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)C(O)O INCHI=InChI=1S/C12H19NO2/c1-9(13-10(2)12(14)15)8-11-6-4-3-5-7-11/h3-7,9-10,12-15H,8H2,1-2H3 INCHIAUX=UVFVQMLBHQYSRN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344538 SCANS=1511 51.023899 10360.640625 52.536381 19335.382812 56.499371 4451.559082 56.67432 4793.624023 60.045639 5773.733887 62.717449 4660.177246 65.039307 10909.65625 67.495468 5312.116211 72.465729 5047.936035 73.300797 5893.759766 74.060699 526964.8125 74.064041 4921.973633 74.065651 4774.40625 74.066772 9086.03125 77.035477 5387.456055 77.039413 7596.523926 90.047394 6752.552246 91.029823 7707.091309 91.042809 36596.660156 91.045219 31510.435547 91.054703 6354648.5 91.06382 40560.277344 91.06646 44643.117188 91.076698 9131.082031 92.071007 978427.625 92.550484 17716.595703 113.107277 16700.941406 118.08609 23641.251953 119.048683 21201.341797 119.085587 6024092.5 119.103157 47738.050781 119.108192 14627.90918 119.118134 10963.198242 120.082062 6389.002441 131.085541 15027.943359 132.08107 13989.654297 137.059265 10602.605469 148.111847 266873.25 151.07515 337432.53125 152.134674 29140.882812 154.150955 17515.357422 174.127884 8020.479492 192.101913 14592.742188 192.13797 873195.5 193.178223 7640.20752 210.048996 13320.444336 210.091522 1677776.125 210.106125 70245.820312 210.114304 56598.410156 210.148453 8433283.0 210.181305 62052.90625 210.189606 62398.210938 210.201691 21063.427734 END IONS BEGIN IONS TITLE=CCMSLIB00016344539 PEPMASS=210.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)C(O)O INCHI=InChI=1S/C12H19NO2/c1-9(13-10(2)12(14)15)8-11-6-4-3-5-7-11/h3-7,9-10,12-15H,8H2,1-2H3 INCHIAUX=UVFVQMLBHQYSRN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344539 SCANS=1512 51.57103 88782.796875 52.53653 192685.84375 54.001659 104919.007812 59.46711 108128.664062 62.265129 102478.101562 74.056503 207386.796875 74.060707 5029546.0 77.457069 110127.984375 82.548553 106352.15625 91.042938 325964.78125 91.054672 53352712.0 92.065109 294405.3125 92.07103 8479411.0 92.077164 119757.289062 92.548691 134015.453125 92.55365 167025.09375 108.433838 131319.65625 119.049294 118283.25 119.085602 56478984.0 119.103104 432053.15625 139.716629 148017.421875 148.111832 2702441.0 151.075348 516721.78125 180.563416 133296.8125 192.138016 8429067.0 202.861725 129574.929688 210.095596 222197.15625 210.10643 607107.375 210.115021 334970.0625 210.148483 89741472.0 210.18132 529669.1875 210.189774 650289.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344540 PEPMASS=315.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(O)O INCHI=InChI=1S/C13H22N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,12,15,19-20H,3-5H2,1-2H3,(H,16,18)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=NJTKEUUZVAPFSA-HTLJXXAVSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344540 SCANS=1513 53.024948 4340.608398 53.723831 3292.596924 55.019218 7953.967285 56.02496 4034.522461 60.459389 4139.07666 68.611794 3847.771973 70.605553 3370.367676 73.359703 3797.111084 74.060669 52520.085938 78.789688 3614.14917 80.128014 4482.997559 80.92289 4134.085938 82.053421 10690.558594 83.060806 5197.996582 86.060677 9901.736328 92.546883 6613.959961 92.553627 20991.382812 95.060883 7836.209473 97.267609 4274.71582 101.911926 3924.100586 104.0709 687716.25 110.071487 925784.75 111.05545 27642.304688 121.039726 31988.328125 122.07103 6240.895996 124.926003 4336.851562 128.070679 37340.113281 134.071503 13319.564453 136.086746 10255.150391 142.023697 3895.371094 145.097061 6491.202148 146.070862 17613.855469 146.081299 10432.737305 150.090927 11430.097656 152.081635 1198116.125 153.065613 125825.851562 156.077118 6395.856445 164.08168 394253.8125 166.097427 17688.84375 170.062424 13187.954102 170.092133 2002612.125 180.076447 605948.75 182.092422 13512.025391 192.076355 134212.921875 192.093811 4648.374023 194.092163 141105.890625 196.106201 4444.747559 203.496323 4257.791016 206.092468 53258.21875 212.061142 15453.34082 212.102615 2326199.75 224.057083 6877.768066 224.102585 1332279.25 269.089569 10451.614258 297.154266 59960.535156 315.089935 19881.439453 315.165649 2195712.5 315.224884 12968.317383 315.239563 11618.585938 315.263702 8697.455078 315.329224 4357.070801 END IONS BEGIN IONS TITLE=CCMSLIB00016344541 PEPMASS=315.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(O)O INCHI=InChI=1S/C13H22N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,12,15,19-20H,3-5H2,1-2H3,(H,16,18)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=NJTKEUUZVAPFSA-HTLJXXAVSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344541 SCANS=1514 53.02499 8538.936523 59.395279 4493.115723 67.499023 5136.067383 68.050346 10086.15625 74.056938 9456.592773 74.060783 83551.65625 78.789864 16635.785156 83.06105 11514.333008 86.060547 40145.886719 92.147743 5928.354004 92.552933 8582.977539 95.061653 16817.927734 96.068428 98929.0 97.076477 27736.253906 104.0709 1077471.75 109.076263 1202029.625 109.907043 6146.064453 110.060066 11112.063477 110.071297 57211.171875 112.039391 6074.814453 114.091377 8136.998047 118.086121 31729.802734 121.075996 15770.297852 124.077782 9665.663086 124.086952 227509.171875 125.071129 22266.867188 126.093079 10848.486328 126.1026 287142.65625 128.07077 11545.304688 132.102097 29391.441406 135.055267 11798.498047 136.086166 12501.34668 138.102539 22109.316406 146.080933 21298.357422 150.102463 133073.6875 151.086685 18427.013672 152.081665 92479.09375 153.065598 423684.71875 163.10759 36140.371094 164.081329 19255.566406 164.092407 115729.742188 165.065826 5871.981934 166.097366 85970.65625 168.11293 810234.4375 170.06221 9061.28125 170.092148 1627218.375 173.782394 6649.59082 179.266525 5263.11084 180.077896 35857.191406 180.112839 272813.03125 182.092682 17855.3125 191.128891 13449.772461 194.092194 333017.75 196.07106 44933.117188 197.138748 28432.386719 206.092575 30527.580078 209.139481 41620.867188 210.087433 7105.763672 212.04921 8903.21582 212.061249 22747.052734 212.102631 3780766.25 216.010971 5588.895996 224.1026 1612237.625 235.155029 16296.15918 241.128891 170472.609375 247.107132 12784.723633 253.128983 325160.21875 253.165802 38609.683594 271.176514 34587.695312 279.144806 56234.144531 297.155212 1128185.25 303.32605 6697.116211 315.089539 43788.765625 315.165619 7090783.0 315.224304 36284.160156 315.242706 50559.296875 315.284241 13336.401367 326.421936 5751.018066 END IONS BEGIN IONS TITLE=CCMSLIB00016344542 PEPMASS=315.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(O)O INCHI=InChI=1S/C13H22N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,12,15,19-20H,3-5H2,1-2H3,(H,16,18)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=NJTKEUUZVAPFSA-HTLJXXAVSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344542 SCANS=1515 53.167919 6832.722656 57.708149 7343.774902 57.781071 6273.41748 58.043468 6277.156738 63.803001 6604.287109 65.785332 5879.179199 74.060753 55503.738281 78.790314 10176.167969 82.621231 6810.133789 83.060883 12204.393555 86.060387 22891.808594 88.89859 6657.279297 91.751556 7050.558594 92.552109 27050.140625 95.061302 19766.876953 96.06852 77434.289062 97.076523 22981.703125 98.339012 6842.002441 102.05542 6914.535156 104.070923 795764.25 104.076523 8875.422852 104.080917 11099.113281 109.076286 865988.5625 110.060051 12739.134766 110.07132 11736.638672 111.442734 6738.839844 118.086227 34036.957031 121.076241 12213.90625 124.087051 174001.78125 125.071129 11131.487305 126.093277 11547.748047 126.102577 195259.015625 132.101562 21307.169922 134.263245 6914.798828 135.054977 9415.84082 138.102219 17272.117188 146.080978 14213.599609 150.090973 12640.024414 150.102219 83102.976562 152.081436 43027.996094 153.065628 332275.5 163.107315 24177.605469 164.079453 13899.052734 164.091858 116948.578125 166.097198 51381.363281 168.112961 588356.5625 170.092178 1183513.75 178.097244 11740.536133 180.078247 9795.756836 180.112869 215538.03125 180.129196 8928.232422 182.09375 12067.893555 194.092209 248966.0625 196.072189 35989.25 197.140579 22400.019531 202.629517 9477.675781 206.092697 17886.111328 209.13916 27739.574219 212.061264 19222.357422 212.102692 2781386.75 224.102661 1265311.5 241.129181 153993.109375 253.129089 263400.5625 253.165237 36608.390625 259.768524 8204.625977 267.147278 11478.624023 271.176514 23514.005859 279.144806 51631.785156 297.155212 926697.25 315.089508 44421.433594 315.16568 6197327.5 315.224701 26581.921875 315.242493 39360.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016344543 PEPMASS=337.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(O)O INCHI=InChI=1S/C13H22N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,12,15,19-20H,3-5H2,1-2H3,(H,16,18)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=NJTKEUUZVAPFSA-HTLJXXAVSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344543 SCANS=1516 53.830132 22420.789062 57.887051 16724.798828 61.5201 17607.705078 61.976719 19945.919922 84.285202 39297.617188 92.549187 62791.378906 93.186493 21325.035156 103.326073 20759.646484 126.052544 73062.851562 132.053391 31184.703125 158.068634 128531.570312 160.048035 61947.519531 166.046005 29361.400391 167.079269 43369.328125 170.068497 47159.492188 174.064346 63739.347656 186.063049 182710.578125 192.074051 993933.9375 202.059296 40275.023438 203.411392 20502.679688 206.089661 59978.339844 214.057541 77562.351562 231.12175 92626.539062 234.084473 729802.1875 240.046783 20397.199219 246.084457 7139926.5 256.101318 35487.664062 261.131775 298088.875 263.111938 89722.046875 277.126556 1040786.4375 277.157684 42149.871094 305.12204 249323.3125 319.135345 32199.128906 320.853516 25937.429688 337.062225 201003.984375 337.08194 159813.78125 337.1474 31201110.0 337.231781 184400.1875 353.782379 30880.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016344544 PEPMASS=337.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(O)O INCHI=InChI=1S/C13H22N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,12,15,19-20H,3-5H2,1-2H3,(H,16,18)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=NJTKEUUZVAPFSA-HTLJXXAVSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344544 SCANS=1517 51.87804 4012.059814 65.878616 3930.890869 67.803627 4064.384277 73.239326 4138.685059 77.642662 4334.483887 84.285301 6036.72998 90.977043 11705.519531 92.551888 9586.891602 95.760063 3803.616699 102.056686 4283.961426 114.052597 15710.413086 118.790512 4312.726074 119.058189 6245.783203 124.086632 9787.130859 126.052567 39613.390625 146.068466 17156.740234 146.562241 4745.496094 158.963974 10152.585938 168.062805 156527.5625 175.047653 59984.152344 183.098526 4265.013184 185.089447 76024.976562 186.073486 655868.3125 192.060608 4302.250488 192.074066 194529.625 200.974319 8107.540039 202.0952 37316.621094 203.090302 7466.706543 207.235886 5262.418457 211.105316 10885.84668 234.084549 87694.796875 246.084457 468923.84375 247.115128 5204.589355 263.111389 8234.1875 277.126556 14146.496094 291.142395 9306.307617 293.158051 75928.664062 319.06604 6766.996582 319.136353 16255.649414 336.966095 5661.442383 337.066101 21717.451172 337.08017 26989.919922 337.1474 4627204.0 337.231506 31258.744141 337.27951 6105.985352 END IONS BEGIN IONS TITLE=CCMSLIB00016344545 PEPMASS=369.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C(O)O INCHI=InChI=1S/C17H24N2O7/c1-10(16(23)24)18-12(9-14(20)21)15(22)19-13(17(25)26-2)8-11-6-4-3-5-7-11/h3-7,10,12-13,16,18,23-24H,8-9H2,1-2H3,(H,19,22)(H,20,21) INCHIAUX=XRNWLDBLPUZZKF-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344545 SCANS=1518 50.033699 497287.28125 55.888271 552666.0625 56.050381 1407912.75 74.060722 38643516.0 84.044746 2485002.25 88.039597 997222.8125 92.071068 6496960.5 92.289787 630757.25 92.547691 648966.9375 92.552818 2395433.5 100.039612 1504942.625 100.07589 1184185.625 102.055267 206793920.0 106.466743 615458.4375 116.070976 881535.75 116.098297 676848.5625 118.086357 23451176.0 120.080849 70844960.0 121.064697 3942783.0 126.054993 2582849.5 127.050438 625957.0625 128.070541 1534374.875 130.049667 1751529.125 131.049149 2098462.5 132.080872 4474017.5 135.611145 708166.6875 137.113251 687116.1875 144.065338 24192784.0 148.075302 2208449.0 158.624969 777554.75 162.047592 3890611.25 162.054276 2026891.5 162.075821 519724672.0 162.098343 2623303.0 162.10376 3262175.0 162.111908 1282693.0 163.075089 6216090.0 164.106567 833218.0 166.434845 707664.5 172.060135 1627154.125 175.086777 840677.75 175.242706 635831.8125 175.846725 637171.0 179.063721 718603.4375 180.101608 179581232.0 182.060623 866238.3125 189.086884 7004571.0 190.085571 1665794.625 192.101959 2575255.75 197.838104 766142.1875 200.07045 13047539.0 218.081924 1637126.5 228.065811 1388747.0 229.096863 2763294.75 231.112015 1302923.0 235.107468 2523827.75 245.090866 1224932.0 246.074677 887151.5 247.107605 8938829.0 249.122757 2383706.0 257.091644 3602187.25 260.091431 6701207.0 273.122284 2070599.5 278.102417 1585190.875 289.118011 1581985.0 291.132904 2487338.25 307.128693 1107836.75 309.143799 113758936.0 313.72464 737329.0625 323.160522 1174443.125 333.144623 3331106.5 337.139496 1562308.75 351.154419 22060234.0 351.197998 1296164.5 369.164948 186190592.0 369.200226 3374757.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344546 PEPMASS=369.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C(O)O INCHI=InChI=1S/C17H24N2O7/c1-10(16(23)24)18-12(9-14(20)21)15(22)19-13(17(25)26-2)8-11-6-4-3-5-7-11/h3-7,10,12-13,16,18,23-24H,8-9H2,1-2H3,(H,19,22)(H,20,21) INCHIAUX=XRNWLDBLPUZZKF-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344546 SCANS=1519 51.03381 2106.767578 58.328918 2155.070068 59.905739 2048.674805 63.36985 2172.526367 74.060654 34543.132812 74.064133 2611.623047 80.050194 2348.419678 81.821533 2153.775879 84.044868 3912.07373 92.071091 6000.442871 92.547867 2591.933105 92.553108 8897.888672 97.372681 2259.77832 102.048187 2816.704834 102.050362 3090.617188 102.05526 189217.4375 102.062202 5233.314453 107.431778 2271.075195 118.086594 20576.515625 120.080833 74070.453125 121.064636 6540.274414 124.039429 2694.805664 131.049347 5536.251953 132.080811 4713.280762 144.06517 20404.246094 151.075272 22418.675781 152.453461 2510.605225 152.930527 2814.596191 162.075775 515687.78125 163.074753 5746.177734 168.101669 5389.125 172.061325 2545.955322 180.101501 187936.96875 180.117798 6643.278809 181.104431 2776.5979 184.096634 2637.85083 189.086319 9334.970703 192.101868 4544.664551 200.070557 16498.035156 202.106766 3796.431396 218.081314 3127.646484 229.096878 3171.415039 235.105438 4620.945801 247.106949 9695.998047 249.121399 6130.705566 257.091156 4553.451172 259.106323 2820.116455 260.089417 5496.279785 261.115051 4179.377441 278.135651 3351.237061 291.130676 3840.907471 309.143646 131417.71875 333.137909 3051.395752 339.167786 9095.320312 351.1539 24327.697266 369.165344 235563.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016344547 PEPMASS=301.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(O)O INCHI=InChI=1S/C12H20N4O5/c1-7(11(18)19)14-3-2-10(17)16-9(12(20)21)4-8-5-13-6-15-8/h5-7,9,11,14,18-19H,2-4H2,1H3,(H,13,15)(H,16,17)(H,20,21) INCHIAUX=SCDUESRLCZABIC-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344547 SCANS=1520 52.521118 11956.40918 55.01683 10435.488281 55.018921 15117.387695 65.49453 12784.53418 74.060722 127338.765625 78.926033 12559.891602 82.053436 26513.283203 83.060982 38012.144531 86.060623 26369.193359 88.402069 11409.380859 92.553413 41235.660156 93.045441 15885.420898 95.060738 109464.859375 102.055206 40359.085938 104.070908 2108260.0 110.05571 39050.148438 110.07151 4887546.5 117.070168 14310.946289 118.242493 13273.423828 124.937462 114788.328125 128.07103 76779.476562 134.071365 16031.991211 136.086548 18011.544922 138.066086 91185.914062 142.94783 107795.203125 145.096664 25684.898438 146.070679 22735.199219 146.081055 265726.8125 152.08165 2616527.5 156.050461 34597.140625 156.076599 4897085.0 158.078552 175021.484375 164.062637 17886.005859 164.066391 26461.402344 164.081635 366253.46875 164.092087 3217754.0 180.064575 27961.800781 180.076477 1410797.5 182.092636 57349.390625 184.10733 19622.15625 192.076401 162042.578125 198.049667 21984.923828 198.072388 52823.527344 198.087067 3468987.5 210.08699 2248882.0 211.80159 15171.128906 237.132919 18821.490234 239.11441 19070.455078 242.016418 20316.072266 260.02652 390198.21875 265.12915 24556.193359 283.139709 169471.703125 301.079102 44224.335938 301.150055 5475132.0 301.204773 17359.0 301.221802 47034.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016344548 PEPMASS=301.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(O)O INCHI=InChI=1S/C12H20N4O5/c1-7(11(18)19)14-3-2-10(17)16-9(12(20)21)4-8-5-13-6-15-8/h5-7,9,11,14,18-19H,2-4H2,1H3,(H,13,15)(H,16,17)(H,20,21) INCHIAUX=SCDUESRLCZABIC-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344548 SCANS=1521 50.590191 36686.652344 55.019089 49846.65625 64.561508 40432.546875 74.060806 350162.65625 82.053459 96603.445312 83.061012 79840.273438 86.060547 95400.5 92.552147 136144.703125 95.06076 375759.4375 102.055313 160752.0 104.065247 73524.859375 104.070847 5998644.5 110.071457 13802252.0 112.086937 71651.21875 128.070648 245148.734375 134.071335 70803.265625 138.066071 213800.53125 146.070267 91788.914062 146.080887 826048.875 152.081604 7509587.5 156.05043 107540.4375 156.076553 15073407.0 164.081802 968539.0625 164.092026 9531235.0 180.059509 99368.054688 180.064117 62704.808594 180.076401 4435961.0 182.091965 186013.609375 192.076477 567891.25 198.072144 150400.3125 198.087006 10908448.0 210.086929 6800595.5 233.08696 152960.171875 237.134613 50402.777344 238.617447 48779.921875 255.144623 82951.757812 265.129242 94818.140625 283.139771 648825.0 301.059204 62847.984375 301.149963 18072948.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344549 PEPMASS=323.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(O)O INCHI=InChI=1S/C12H20N4O5/c1-7(11(18)19)14-3-2-10(17)16-9(12(20)21)4-8-5-13-6-15-8/h5-7,9,11,14,18-19H,2-4H2,1H3,(H,13,15)(H,16,17)(H,20,21) INCHIAUX=SCDUESRLCZABIC-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344549 SCANS=1522 80.781433 54957.570312 82.670883 28252.876953 92.552452 62758.472656 95.010628 87506.695312 110.071312 111852.890625 114.052689 222476.3125 126.052673 44955.097656 132.053131 706890.3125 133.037033 75328.757812 138.761459 28201.1875 142.122131 37478.789062 144.1017 41677.644531 158.117462 199557.421875 160.047791 825570.4375 160.132858 153355.59375 168.062943 172024.109375 170.731537 31593.919922 176.077362 26135.105469 178.042267 30263.302734 178.058365 1979064.875 178.074387 53698.972656 182.01738 27969.75 186.008881 35028.765625 186.038803 188402.65625 186.046432 155947.578125 186.07341 28736254.0 186.101013 165713.171875 186.108078 197399.703125 186.117722 74458.78125 188.079056 30108.351562 190.875183 30561.529297 193.287979 33319.507812 220.068634 249157.890625 231.12204 40559.738281 232.068756 2199149.75 261.131744 82518.460938 277.126709 257034.34375 279.142395 41810.914062 287.195465 64661.472656 305.121002 103063.046875 322.985474 39973.136719 323.052673 170136.390625 323.068573 116783.414062 323.131805 22460478.0 323.196136 82429.21875 323.212097 220546.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016344550 PEPMASS=250.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C9H19N3O5/c1-5(7(13)14)12-6(8(15)16)3-2-4-11-9(10)17/h5-7,12-14H,2-4H2,1H3,(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1 INCHIAUX=XWVHWHXJCKIMQC-GDVGLLTNSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344550 SCANS=1523 58.27721 9893.452148 68.050072 9348.0625 70.065819 489143.6875 74.060654 103895.835938 82.065712 11089.22168 86.060532 17729.289062 92.065277 11968.232422 92.071053 334344.5625 92.550148 20835.292969 98.060226 13748.805664 99.091927 9524.016602 100.07605 52449.328125 102.055283 81587.125 109.075539 8036.172363 113.071129 596297.9375 113.079224 21484.205078 113.08284 10233.033203 114.054962 87756.75 115.086731 29284.335938 116.070374 39754.867188 118.049988 19603.470703 125.070999 151926.03125 127.086304 49062.988281 128.070419 70017.015625 141.101913 11991.169922 144.066559 8707.397461 144.101593 129098.648438 144.112015 11180.993164 151.086334 14737.819336 153.101715 10553.785156 159.076248 54011.074219 161.127609 12119.238281 169.097153 55385.433594 170.080811 10727.976562 171.07605 531219.1875 171.111618 51706.769531 172.096573 41665.085938 187.107452 2415634.25 189.105804 18944.242188 189.123077 389293.34375 190.107193 170997.078125 194.431641 8993.890625 197.09169 28418.986328 204.135361 18381.564453 207.133698 145796.71875 215.102341 1524651.375 216.086227 39617.042969 232.12915 35314.277344 233.064377 54146.0625 233.074158 41223.046875 233.112778 6068549.5 233.151642 27853.019531 233.161377 37095.75 250.139374 1384609.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344551 PEPMASS=258.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO5/c1-7(12(17)18)13(2)6-11(16)8-3-4-9(14)10(15)5-8/h3-5,7,11-12,14-18H,6H2,1-2H3 INCHIAUX=XHRYTECTNFSCSI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344551 SCANS=1524 51.169121 1423.810669 52.15057 1748.575684 52.38187 1489.966064 72.045059 2147.597656 74.060402 2751.62793 79.672531 1928.005859 84.080994 7012.745605 85.084503 2114.669922 86.096611 4579.150879 91.054619 10313.823242 92.553009 2129.016846 95.049133 5546.539551 98.971252 1888.521729 104.070892 14246.258789 107.435654 2020.541626 112.277573 1808.476807 114.055061 7150.048828 114.090881 2725.181152 119.049377 20494.345703 120.080963 3230.457031 121.084091 4036.390625 128.106934 18086.029297 129.101898 3033.469482 130.10582 3019.273193 136.05162 2874.490967 137.059494 114240.53125 137.068069 1367.26709 145.133575 22799.916016 151.07515 465893.15625 152.330338 1866.12854 153.080551 2729.272949 165.078278 6479.690918 166.086029 2659.634521 167.095993 2044.954834 178.086685 3864.154541 180.903564 2062.657715 181.078873 5078.941406 189.070236 3767.633057 198.105637 16793.65625 199.144699 4613.754395 201.159714 4668.970215 210.168564 8700.754883 213.159821 4931.26709 216.173187 4678.126465 223.134064 2737.30835 223.169052 2563.208252 231.171326 7606.911133 240.11734 10082.916992 240.171082 4681.69043 241.145737 2724.1604 258.133148 99582.40625 258.188782 123776.0 258.218018 9783.058594 258.244781 6439.094727 258.279633 7326.23584 END IONS BEGIN IONS TITLE=CCMSLIB00016344552 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)CC[C@H](N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O5/c1-5(8(13)14)11-4-6(12)2-3-7(10)9(15)16/h5-8,11-14H,2-4,10H2,1H3,(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=TZBIAYPRDAERFG-AHXFUIDQSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344552 SCANS=1525 51.006321 1906.403809 55.055111 6225.089844 56.05022 11816.091797 59.285381 2368.593994 74.024429 9332.263672 74.060806 15600.764648 75.138641 1913.263672 82.065727 129482.953125 82.069504 1770.426636 83.049873 2549.27124 84.08136 38348.882812 88.021637 2109.034668 92.071114 80788.007812 92.075661 1729.336914 92.552292 4292.047363 95.132843 2176.798584 96.080688 2737.462158 100.076057 199378.6875 100.082932 4128.055664 101.060028 4211.643066 102.05513 5740.662109 104.070877 6737.37207 105.071167 2337.083984 112.076141 5493.04541 113.278328 2367.030029 118.08622 9434.323242 120.044472 3142.669434 120.080818 11113.978516 128.070587 583307.4375 128.106949 16158.205078 130.049713 3763.833252 130.086197 6461.279785 132.080917 6882.708984 132.365845 2160.434082 140.068192 37393.457031 146.071854 2338.818359 146.080994 119880.960938 146.092804 4990.734863 146.105698 3896.219238 146.117432 130537.59375 146.129578 4189.444336 148.060287 8666.197266 151.075439 4023.663574 154.087372 2605.395752 155.089615 7278.071289 155.117432 4879.719238 156.101746 48759.800781 157.097015 11418.96875 158.081039 10770.0625 158.117401 5810.806641 162.091644 4717.780273 166.086487 3808.2146 173.100525 6679.182129 173.128372 30943.146484 174.112289 55024.765625 176.106476 7747.020508 184.096786 16839.826172 188.634445 2867.392334 190.107315 5087.981445 191.110336 34137.140625 191.137085 12242.811523 192.101898 8162.428223 192.122482 9722.02832 195.075912 3416.110352 196.095871 2593.804688 201.094009 7091.946777 201.123352 22871.630859 202.092697 2443.325439 202.107086 110047.40625 202.126266 4835.605469 219.116272 51533.0625 219.133865 184005.078125 220.117294 10287.847656 220.149384 2390.213623 237.050827 6971.57959 237.093124 6704.190918 237.10524 4177.322266 237.119949 39154.082031 237.144028 1115701.25 237.182449 21306.683594 237.19426 4803.251465 238.045059 14602.149414 END IONS BEGIN IONS TITLE=CCMSLIB00016344553 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)CC[C@H](N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O5/c1-5(8(13)14)11-4-6(12)2-3-7(10)9(15)16/h5-8,11-14H,2-4,10H2,1H3,(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=TZBIAYPRDAERFG-AHXFUIDQSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344553 SCANS=1526 55.004902 3578.399658 55.055119 16441.582031 56.050152 21476.478516 59.285179 6738.150391 70.065842 9831.837891 72.081383 5828.237305 72.827507 4325.636719 74.024239 24002.099609 74.060768 35041.636719 82.065659 304480.46875 84.076187 9471.970703 84.081291 218373.515625 92.065117 7669.211914 92.071037 196323.125 92.075577 5103.470215 92.55365 5166.053223 96.081268 5418.102539 98.096497 7413.246094 100.075996 435904.46875 100.083183 5532.517578 101.060013 6698.391602 102.055153 10423.40332 104.070778 19201.097656 110.096443 29515.017578 112.076241 10370.610352 114.090668 5722.77002 120.080566 9601.131836 128.070541 1451027.75 128.090332 9445.595703 128.106873 305468.375 130.049744 6924.219238 130.086105 22883.181641 137.777954 4571.089844 140.070541 11948.808594 146.080978 299454.125 146.09288 17351.742188 146.11731 2507579.75 146.136414 8877.632812 146.141464 17161.421875 148.060867 28085.523438 155.117783 11046.181641 156.101593 99537.289062 157.096741 28441.091797 158.081161 19356.410156 158.116226 9052.87793 173.128128 65223.96875 174.112213 133618.890625 183.112778 6411.276855 184.096451 38967.898438 191.110275 7102.893066 191.138489 35461.351562 192.122391 22712.283203 201.123138 49540.453125 202.106979 239262.078125 219.13382 490681.78125 220.058701 6552.414062 220.117477 33111.746094 237.09465 18232.017578 237.144012 2663149.25 237.179108 390959.625 237.209305 6390.617188 237.215851 5200.004395 240.817276 5386.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016344554 PEPMASS=259.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)CC[C@H](N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O5/c1-5(8(13)14)11-4-6(12)2-3-7(10)9(15)16/h5-8,11-14H,2-4,10H2,1H3,(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=TZBIAYPRDAERFG-AHXFUIDQSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344554 SCANS=1527 50.33284 1835.848145 50.81712 2056.187256 56.050381 3265.478027 60.13398 2255.264648 64.780869 1906.541992 70.065727 4496.490723 72.081451 2442.906006 84.081528 3396.722168 84.12825 2196.22998 86.096802 2248.821777 89.005997 1983.433594 92.553123 12795.257812 98.09671 44795.597656 98.985222 1971.419312 100.075783 5805.403809 114.052658 7281.073242 114.338768 2167.297607 118.086327 332755.53125 124.111862 8321.30957 142.122421 42726.117188 150.013779 5770.413574 150.052475 19389.207031 156.190704 2281.605225 161.128983 4508.260742 168.041626 6561.173828 168.062653 19382.96875 170.091736 2319.443848 182.845734 2557.941895 186.129028 6854.351562 191.076965 11758.526367 196.094131 4682.816895 209.122803 2387.722656 213.121475 3106.297852 214.06926 2440.906982 214.104507 29094.390625 215.136246 6410.783691 216.062912 88554.757812 223.104691 4407.59375 224.089249 10051.339844 226.268005 2259.510254 241.096039 8197.834961 241.115311 461527.5 241.168442 29254.736328 242.09938 123153.820312 251.858063 2251.54248 259.067963 9542.838867 259.105072 65492.605469 259.126221 1491098.25 259.16153 413874.84375 259.182983 272751.25 259.218292 7488.369629 END IONS BEGIN IONS TITLE=CCMSLIB00016344555 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(O)CN)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O5/c1-5(8(13)14)11-7(9(15)16)3-2-6(12)4-10/h5-8,11-14H,2-4,10H2,1H3,(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=JOACYPWJJHKJDE-AHXFUIDQSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344555 SCANS=1528 51.006321 1906.403809 55.055111 6225.089844 56.05022 11816.091797 59.285381 2368.593994 74.024429 9332.263672 74.060806 15600.764648 75.138641 1913.263672 82.065727 129482.953125 82.069504 1770.426636 83.049873 2549.27124 84.08136 38348.882812 88.021637 2109.034668 92.071114 80788.007812 92.075661 1729.336914 92.552292 4292.047363 95.132843 2176.798584 96.080688 2737.462158 100.076057 199378.6875 100.082932 4128.055664 101.060028 4211.643066 102.05513 5740.662109 104.070877 6737.37207 105.071167 2337.083984 112.076141 5493.04541 113.278328 2367.030029 118.08622 9434.323242 120.044472 3142.669434 120.080818 11113.978516 128.070587 583307.4375 128.106949 16158.205078 130.049713 3763.833252 130.086197 6461.279785 132.080917 6882.708984 132.365845 2160.434082 140.068192 37393.457031 146.071854 2338.818359 146.080994 119880.960938 146.092804 4990.734863 146.105698 3896.219238 146.117432 130537.59375 146.129578 4189.444336 148.060287 8666.197266 151.075439 4023.663574 154.087372 2605.395752 155.089615 7278.071289 155.117432 4879.719238 156.101746 48759.800781 157.097015 11418.96875 158.081039 10770.0625 158.117401 5810.806641 162.091644 4717.780273 166.086487 3808.2146 173.100525 6679.182129 173.128372 30943.146484 174.112289 55024.765625 176.106476 7747.020508 184.096786 16839.826172 188.634445 2867.392334 190.107315 5087.981445 191.110336 34137.140625 191.137085 12242.811523 192.101898 8162.428223 192.122482 9722.02832 195.075912 3416.110352 196.095871 2593.804688 201.094009 7091.946777 201.123352 22871.630859 202.092697 2443.325439 202.107086 110047.40625 202.126266 4835.605469 219.116272 51533.0625 219.133865 184005.078125 220.117294 10287.847656 220.149384 2390.213623 237.050827 6971.57959 237.093124 6704.190918 237.10524 4177.322266 237.119949 39154.082031 237.144028 1115701.25 237.182449 21306.683594 237.19426 4803.251465 238.045059 14602.149414 END IONS BEGIN IONS TITLE=CCMSLIB00016344556 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(O)CN)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O5/c1-5(8(13)14)11-7(9(15)16)3-2-6(12)4-10/h5-8,11-14H,2-4,10H2,1H3,(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=JOACYPWJJHKJDE-AHXFUIDQSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344556 SCANS=1529 55.004902 3578.399658 55.055119 16441.582031 56.050152 21476.478516 59.285179 6738.150391 70.065842 9831.837891 72.081383 5828.237305 72.827507 4325.636719 74.024239 24002.099609 74.060768 35041.636719 82.065659 304480.46875 84.076187 9471.970703 84.081291 218373.515625 92.065117 7669.211914 92.071037 196323.125 92.075577 5103.470215 92.55365 5166.053223 96.081268 5418.102539 98.096497 7413.246094 100.075996 435904.46875 100.083183 5532.517578 101.060013 6698.391602 102.055153 10423.40332 104.070778 19201.097656 110.096443 29515.017578 112.076241 10370.610352 114.090668 5722.77002 120.080566 9601.131836 128.070541 1451027.75 128.090332 9445.595703 128.106873 305468.375 130.049744 6924.219238 130.086105 22883.181641 137.777954 4571.089844 140.070541 11948.808594 146.080978 299454.125 146.09288 17351.742188 146.11731 2507579.75 146.136414 8877.632812 146.141464 17161.421875 148.060867 28085.523438 155.117783 11046.181641 156.101593 99537.289062 157.096741 28441.091797 158.081161 19356.410156 158.116226 9052.87793 173.128128 65223.96875 174.112213 133618.890625 183.112778 6411.276855 184.096451 38967.898438 191.110275 7102.893066 191.138489 35461.351562 192.122391 22712.283203 201.123138 49540.453125 202.106979 239262.078125 219.13382 490681.78125 220.058701 6552.414062 220.117477 33111.746094 237.09465 18232.017578 237.144012 2663149.25 237.179108 390959.625 237.209305 6390.617188 237.215851 5200.004395 240.817276 5386.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016344557 PEPMASS=259.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(O)CN)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O5/c1-5(8(13)14)11-7(9(15)16)3-2-6(12)4-10/h5-8,11-14H,2-4,10H2,1H3,(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=JOACYPWJJHKJDE-AHXFUIDQSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344557 SCANS=1530 50.33284 1835.848145 50.81712 2056.187256 56.050381 3265.478027 60.13398 2255.264648 64.780869 1906.541992 70.065727 4496.490723 72.081451 2442.906006 84.081528 3396.722168 84.12825 2196.22998 86.096802 2248.821777 89.005997 1983.433594 92.553123 12795.257812 98.09671 44795.597656 98.985222 1971.419312 100.075783 5805.403809 114.052658 7281.073242 114.338768 2167.297607 118.086327 332755.53125 124.111862 8321.30957 142.122421 42726.117188 150.013779 5770.413574 150.052475 19389.207031 156.190704 2281.605225 161.128983 4508.260742 168.041626 6561.173828 168.062653 19382.96875 170.091736 2319.443848 182.845734 2557.941895 186.129028 6854.351562 191.076965 11758.526367 196.094131 4682.816895 209.122803 2387.722656 213.121475 3106.297852 214.06926 2440.906982 214.104507 29094.390625 215.136246 6410.783691 216.062912 88554.757812 223.104691 4407.59375 224.089249 10051.339844 226.268005 2259.510254 241.096039 8197.834961 241.115311 461527.5 241.168442 29254.736328 242.09938 123153.820312 251.858063 2251.54248 259.067963 9542.838867 259.105072 65492.605469 259.126221 1491098.25 259.16153 413874.84375 259.182983 272751.25 259.218292 7488.369629 END IONS BEGIN IONS TITLE=CCMSLIB00016344558 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)C(O)O INCHI=InChI=1S/C10H22N2O3/c1-8(10(14)15)11-6-4-3-5-7-12-9(2)13/h8,10-11,14-15H,3-7H2,1-2H3,(H,12,13) INCHIAUX=VLVWTXSMFSHTAP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344558 SCANS=1531 54.79174 1409604.75 56.412189 586279.9375 60.045448 1741169.5 62.12085 563902.8125 69.070663 2202529.5 72.045036 10401440.0 72.081558 734477.75 74.060593 1335605.25 74.105453 584887.25 79.546593 763096.3125 84.081352 22343044.0 84.08577 399647.4375 86.091614 1164769.875 86.096931 34013932.0 92.070908 3914026.5 92.549751 2371235.25 93.470284 737899.4375 96.946571 595150.3125 97.487343 617637.5 98.096786 122413184.0 110.096451 751430.6875 112.112213 2645394.25 114.091621 2257995.75 115.12326 896317.9375 116.070824 704724.6875 120.247864 647560.9375 124.112068 12255588.0 126.06881 622762.4375 126.091232 7820857.0 128.106949 84412872.0 139.122818 1816248.25 140.105453 863122.375 142.122406 10173150.0 145.13324 9772763.0 157.133316 193958864.0 157.160049 1086247.875 159.147842 769298.3125 160.132904 14558292.0 171.148758 4664116.0 177.159515 1640405.375 183.148956 15656297.0 195.199951 668683.25 201.159393 194128912.0 219.125198 4844764.0 219.135513 2174194.5 219.169922 701527104.0 219.21402 4831005.5 219.226242 1532283.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344559 PEPMASS=222.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H15NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6-7,9,11-12H,3H2,1-2H3,(H,13,14)/t4?,6-/m0/s1 INCHIAUX=FZADCRJGGFUSAJ-RZKHNPSRSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344559 SCANS=1532 50.03199 4753.86084 50.726891 4566.018555 54.034721 8067.256348 55.957901 4830.51709 56.050339 5016.164551 57.03426 11315.24707 60.045109 16812.748047 65.499931 4907.996094 68.050209 83243.234375 70.06588 39265.300781 72.045059 39224.050781 74.060677 73341.773438 86.060677 15521.273438 88.039749 107406.359375 89.597961 5375.037109 90.055397 38365.238281 92.070877 17336.164062 92.550468 41067.511719 98.060341 106606.367188 98.066612 7495.918945 100.03965 180390.875 102.055237 18293.582031 103.039436 8398.65625 103.44828 5522.680664 106.049973 15720.666016 107.049583 8474.571289 114.055183 21624.861328 116.07074 359095.46875 117.054787 50552.53125 118.049927 348046.25 120.901878 5794.558594 126.055054 20079.712891 131.033798 250778.90625 131.043747 11972.068359 132.065277 9829.199219 134.070801 13307.367188 134.080994 221936.703125 134.096161 11362.898438 144.065353 910150.875 158.08136 13231.298828 160.060181 91562.304688 162.047623 19821.960938 162.054245 12593.679688 162.07579 2928155.25 162.103714 20596.160156 163.058395 7527.48291 165.156708 6869.512695 176.091461 768922.0625 180.070831 13040.262695 180.086288 248625.09375 180.102188 13112.114258 194.118073 6187.739746 204.07196 7435.611328 204.086288 251689.875 204.116791 13010.875 204.173096 6205.091309 205.068329 15639.095703 222.096725 1239232.0 222.143677 7142.021973 222.153458 5518.708984 222.207672 8773.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016344560 PEPMASS=222.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H15NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6-7,9,11-12H,3H2,1-2H3,(H,13,14)/t4?,6-/m0/s1 INCHIAUX=FZADCRJGGFUSAJ-RZKHNPSRSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344560 SCANS=1533 50.966209 4494.890137 54.034649 9714.756836 55.04248 7828.984863 56.05027 17782.027344 56.704361 6493.01709 57.034302 61894.613281 58.065941 9261.513672 59.021198 5111.278809 59.481312 5265.428711 60.042259 8610.357422 60.045151 106629.984375 61.02919 13835.09668 68.050201 148158.5 69.034103 14656.295898 70.029663 10250.416016 70.065826 92117.507812 71.978554 9637.064453 71.982727 364464.3125 71.985786 5656.723633 71.98687 6306.621582 72.045067 258556.359375 74.060692 135333.15625 80.049919 7775.55957 84.04525 5838.618164 86.009857 11112.910156 86.015343 479546.59375 86.020782 11806.613281 86.060654 45703.09375 88.039787 283021.78125 88.076057 7964.708496 90.049637 10614.847656 90.055397 369215.5 90.977089 997777.0 92.070976 38447.09375 92.548149 12601.943359 92.553658 11768.339844 98.054192 14242.098633 98.060379 246134.203125 100.039597 299881.65625 102.055008 36521.226562 103.039284 9000.543945 105.070236 8925.453125 106.050163 82041.359375 114.055183 38274.183594 116.070717 846173.25 117.05471 481303.03125 117.063316 12005.082031 118.049927 2222582.75 118.067131 13078.34375 126.054817 39438.070312 130.049667 9780.361328 131.033752 375398.40625 131.048187 7681.143555 132.065491 52378.652344 134.080994 990546.5625 135.165268 6484.90332 144.041885 12159.032227 144.065308 1838896.75 158.080627 72245.992188 158.96405 62898.796875 160.060196 114893.382812 162.023163 8958.22168 162.039352 11679.271484 162.047668 39715.335938 162.053024 26623.349609 162.07576 5969083.5 162.103851 43368.914062 162.111572 13234.387695 162.119873 9833.000977 166.648224 6996.771484 176.091415 1436977.375 180.086273 445345.40625 204.086258 424887.4375 204.105652 8388.3125 204.118469 19649.310547 207.956635 64013.902344 222.096725 2301698.25 222.178818 13125.947266 230.806839 6954.187012 END IONS BEGIN IONS TITLE=CCMSLIB00016344561 PEPMASS=244.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H15NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6-7,9,11-12H,3H2,1-2H3,(H,13,14)/t4?,6-/m0/s1 INCHIAUX=FZADCRJGGFUSAJ-RZKHNPSRSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344561 SCANS=1534 50.4081 3430.887451 51.325661 3319.841309 51.444382 3394.694824 56.643009 3752.797363 61.018631 13177.693359 70.398857 4109.112305 74.060692 21411.132812 74.175507 4668.766602 81.031853 5580.034668 83.010933 27275.574219 86.096848 12502.575195 92.548988 9043.642578 95.02475 8584.678711 98.096786 19506.201172 100.076118 7741.322754 101.358963 4503.90918 107.355911 4258.225098 112.05069 2082789.0 112.06675 15435.268555 118.040382 4074.912842 118.049767 9298.876953 118.086288 118556.0 128.031906 8469.048828 128.106964 25924.681641 140.067947 151219.109375 140.078705 8630.580078 142.085922 13267.204102 144.065704 6065.019043 151.075394 32943.363281 152.068283 24539.070312 152.078781 21226.857422 153.015732 23058.015625 153.080643 52015.039062 156.062836 169840.875 157.134109 5422.258789 159.075272 5514.753906 162.075821 36494.0625 164.067947 101424.109375 176.065384 18735.03125 178.047012 67710.25 182.078415 61339.839844 183.150009 9260.733398 184.057739 928033.5625 185.13295 35697.828125 190.047165 10153.589844 196.057816 362316.375 198.073441 20592.996094 200.089203 10747.580078 202.06839 7796.541992 203.050873 17381.164062 208.057724 54574.699219 208.149323 50924.875 214.06813 146959.265625 214.084045 4033.290771 226.068069 1213142.5 226.159302 63133.589844 227.138199 12458.352539 244.02655 35143.863281 244.037476 18658.658203 244.078629 5674176.5 244.119873 34587.253906 244.131393 34623.933594 244.145248 30281.710938 244.169144 205753.71875 244.192627 3647.848389 244.197006 4287.622559 244.263184 7327.596191 END IONS BEGIN IONS TITLE=CCMSLIB00016344562 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)Cc1ccccc1)C(O)O INCHI=InChI=1S/C13H21NO2/c1-10(12(15)16)14-13(2,3)9-11-7-5-4-6-8-11/h4-8,10,12,14-16H,9H2,1-3H3 INCHIAUX=SWAOZDNMJYPECJ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344562 SCANS=1535 51.023918 11500.307617 56.040272 12262.813477 57.070721 25626.519531 63.023571 8914.629883 74.096977 64932.328125 77.039413 41222.816406 81.033669 12437.107422 86.096878 194737.75 87.044533 10905.977539 91.04892 25826.962891 91.054588 508435.8125 95.049507 266480.625 105.018997 53308.414062 105.021889 27620.96875 105.033737 6961851.5 105.048241 44014.804688 105.052467 21773.597656 105.07019 19265.96875 119.036728 13006.841797 119.049171 900209.125 119.072372 56068.574219 120.0802 18226.138672 121.06427 29554.861328 123.080353 78747.5 129.070068 15944.996094 134.059875 51437.367188 135.063705 92904.0625 135.079987 29133.875 136.051605 111217.445312 137.059479 110999.664062 146.096191 314811.96875 148.111832 22447.017578 149.059555 34440.695312 151.035904 16473.230469 151.042221 37018.308594 151.049622 132711.71875 151.055283 82805.3125 151.075104 19842792.0 151.095123 129521.328125 151.100449 131789.125 151.107773 54085.761719 151.129028 16983.027344 164.105637 48819.691406 168.101517 268317.3125 181.101105 19220.310547 182.466415 11448.789062 206.099075 152070.921875 206.117218 285688.9375 206.154831 18817.724609 207.137589 38176.363281 224.106644 1198124.375 224.126816 62057.632812 224.163956 5662377.0 224.209503 43450.355469 233.387604 10187.506836 END IONS BEGIN IONS TITLE=CCMSLIB00016344563 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)C(O)O INCHI=InChI=1S/C11H17NO3/c1-8(11(14)15)12-7-10(13)9-5-3-2-4-6-9/h2-6,8,10-15H,7H2,1H3 INCHIAUX=XWALTKTVSSUVTG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344563 SCANS=1536 51.27953 21699.3125 54.002441 19878.800781 57.034439 72291.179688 65.301849 23917.367188 74.060699 3805634.75 74.622276 20197.5 75.570168 20497.001953 76.726723 22587.300781 91.054657 505582.9375 91.060089 32538.4375 92.54953 81372.382812 92.554947 38899.707031 93.07 36123.871094 101.23037 28191.958984 102.055229 182941.4375 103.054169 140624.078125 105.070099 1794660.25 115.054062 155472.578125 117.057648 77297.726562 117.070137 150457.984375 118.065109 93201.398438 119.073051 925795.1875 120.080841 4421495.5 122.591187 27815.138672 129.069641 464767.1875 130.064957 488444.96875 131.072723 27397.105469 131.074814 34949.429688 131.085327 392134.6875 132.080643 2515160.25 132.091202 30348.882812 134.096222 608959.0625 141.069778 180259.5 143.072479 334710.34375 145.08815 30256.019531 146.096344 478533.75 148.111938 266569.75 156.080719 60844.269531 158.08577 19337.222656 158.096115 1110627.625 176.091354 32706.462891 176.10672 785575.3125 194.080139 173697.5 194.088165 91022.210938 194.11731 25113188.0 194.153854 192312.296875 194.174591 35001.476562 212.127686 3746159.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344564 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)C(O)O INCHI=InChI=1S/C11H17NO3/c1-8(11(14)15)12-7-10(13)9-5-3-2-4-6-9/h2-6,8,10-15H,7H2,1H3 INCHIAUX=XWALTKTVSSUVTG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344564 SCANS=1537 60.65892 627216.875 62.359638 660138.5625 66.837273 696359.5625 74.06073 101203664.0 74.064049 1432537.375 75.950539 673585.6875 83.782143 754834.5 89.533951 803968.5 91.054657 12626765.0 92.552071 5293453.5 93.069946 952591.6875 102.055412 4881099.5 103.054749 3522180.5 104.050217 940921.9375 105.070152 46256892.0 115.054604 3879443.25 117.057419 2511096.5 117.069923 4844504.5 117.497803 899681.25 118.065224 3255717.75 119.04921 807185.5625 119.073059 22238954.0 120.080879 121594560.0 125.95163 800688.0625 129.069733 11929094.0 130.064957 12698934.0 131.075272 1224637.125 131.085297 11876973.0 132.080688 62153580.0 134.096283 16604888.0 141.069733 3202475.0 143.072708 6904239.5 145.088074 1046378.5625 146.096085 11335251.0 148.111984 6786961.5 156.08107 2182910.0 158.096268 31135846.0 176.106659 21617362.0 177.710693 852995.625 194.080246 5010777.5 194.088669 3526664.75 194.117355 719511936.0 194.153778 5139838.5 212.127762 114266256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344565 PEPMASS=216.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCOP(=O)(O)O)C(O)O INCHI=InChI=1S/C5H14NO6P/c1-4(5(7)8)6-2-3-12-13(9,10)11/h4-8H,2-3H2,1H3,(H2,9,10,11) INCHIAUX=ZWVHDWAFIVQPLH-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344565 SCANS=1538 56.05032 2613421.5 56.052891 75472.054688 58.065842 238308.640625 64.66835 85250.703125 68.937607 100986.601562 69.427727 98258.898438 70.062363 190092.828125 70.065781 1704125.875 71.519707 98264.539062 72.044983 223708.609375 72.081459 933094.875 74.060722 263255.90625 74.912819 100368.320312 79.462624 100914.71875 80.049858 168241.90625 82.065643 647911.25 92.552223 626301.5625 100.069252 196977.390625 100.076027 6106282.0 100.081551 141883.21875 110.300308 121014.078125 113.533684 103712.085938 117.950813 111116.070312 118.053841 189752.46875 118.068649 962750.125 118.086372 155917024.0 118.10363 1198357.875 118.109093 411847.0625 118.113564 188721.125 118.123497 178278.625 127.734612 104487.539062 134.883591 130247.828125 136.09668 134862.8125 136.150742 109309.054688 154.026077 377694.8125 198.052841 906512.125 216.062851 28066536.0 216.078766 512932.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016344566 PEPMASS=238.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCOP(=O)(O)O)C(O)O INCHI=InChI=1S/C5H14NO6P/c1-4(5(7)8)6-2-3-12-13(9,10)11/h4-8H,2-3H2,1H3,(H2,9,10,11) INCHIAUX=ZWVHDWAFIVQPLH-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344566 SCANS=1539 56.05014 54719.105469 59.08049 25864.376953 59.51017 28912.628906 69.400932 29916.708984 76.359756 29053.066406 82.862907 33168.492188 90.610336 31243.193359 92.549606 143101.671875 100.075974 156102.0625 118.086411 6000859.0 120.081001 39218.378906 120.966232 3302979.25 128.499176 35931.105469 129.074112 42781.585938 136.096954 67841.15625 138.976273 78987.507812 140.068054 28488734.0 140.09079 184035.578125 140.110489 40083.980469 147.945938 33511.085938 158.078659 484000.90625 220.113174 321249.84375 238.044708 14871404.0 238.093933 109143.226562 238.145752 155283.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016344567 PEPMASS=260.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](COP(=O)(O)O)C(=O)O)C(O)O INCHI=InChI=1S/C6H14NO8P/c1-3(5(8)9)7-4(6(10)11)2-15-16(12,13)14/h3-5,7-9H,2H2,1H3,(H,10,11)(H2,12,13,14)/t3?,4-/m0/s1 INCHIAUX=VAHMMKIONMABJL-BKLSDQPFSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344567 SCANS=1540 54.606949 5342.569336 56.050201 16525.625 68.050194 177845.140625 69.034103 16937.958984 70.029427 9644.530273 70.065773 66796.992188 72.045059 16983.154297 73.901321 6090.484863 74.060753 12013.772461 75.526047 5644.787598 80.050247 6120.84668 84.044632 9563.00293 86.060669 18058.849609 88.039803 167533.25 88.076248 8423.576172 92.552231 30595.648438 98.05423 13220.677734 98.060371 176825.125 98.066727 11922.624023 100.039627 81689.125 102.055321 37656.628906 114.055298 24924.595703 114.168488 6568.422363 114.464043 6656.805176 116.058769 9006.716797 116.070747 561445.25 126.05513 39552.777344 133.14917 7808.839844 134.081161 15021.652344 144.065338 1726625.25 162.023376 15276.491211 162.039612 26626.404297 162.047684 64467.078125 162.054031 61552.613281 162.07579 9323544.0 162.098419 43746.207031 162.104019 63107.429688 162.111877 21177.695312 162.119812 11320.116211 162.135696 10695.487305 207.117706 7538.100586 214.046982 29351.095703 242.042374 15647.646484 260.05249 898694.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344568 PEPMASS=282.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](COP(=O)(O)O)C(=O)O)C(O)O INCHI=InChI=1S/C6H14NO8P/c1-3(5(8)9)7-4(6(10)11)2-15-16(12,13)14/h3-5,7-9H,2H2,1H3,(H,10,11)(H2,12,13,14)/t3?,4-/m0/s1 INCHIAUX=VAHMMKIONMABJL-BKLSDQPFSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:3005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344568 SCANS=1541 58.243382 1901.936646 59.0047 2061.390869 61.659969 2314.082031 70.06604 2299.28418 74.060577 5177.432129 92.551689 3998.960205 98.034042 2847.962402 116.070679 8797.391602 118.086456 16181.363281 120.966187 272267.3125 138.052429 2721.260498 138.976395 6361.982422 140.067978 126902.84375 144.065582 17222.082031 151.075378 9594.503906 156.062866 177525.890625 162.075775 92244.1875 162.089584 3124.819336 184.02388 10951.910156 184.030441 6955.548828 184.057816 1418269.25 184.084808 8468.557617 184.091797 8511.307617 184.101501 4740.527832 202.068329 31215.677734 236.028625 4091.818604 264.022064 2723.052979 282.002014 6709.939941 282.034332 427057.0625 282.222931 2645.780762 286.530396 2706.529053 END IONS BEGIN IONS TITLE=CCMSLIB00016344569 PEPMASS=274.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(O)O INCHI=InChI=1S/C7H16NO8P/c1-3(6(9)10)8-5(7(11)12)4(2)16-17(13,14)15/h3-6,8-10H,1-2H3,(H,11,12)(H2,13,14,15)/t3?,4-,5+/m1/s1 INCHIAUX=QUPRIKVAWNMZLD-KSFOROOFSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:2929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344569 SCANS=1542 56.05019 795044.5 57.034382 304146.3125 68.050293 211540.25 69.0345 107546.585938 70.065643 136175.140625 72.081467 254362.4375 74.060738 1648197.75 75.04451 140940.515625 75.219383 92197.796875 80.049896 165696.59375 82.065697 1167460.625 82.079613 101582.84375 84.045013 285885.4375 84.081268 367746.59375 86.060547 2457948.75 88.039703 379071.34375 92.549454 181269.9375 92.554077 140926.484375 98.149773 94728.335938 99.81501 97929.726562 100.076103 1689179.5 102.049019 213102.0625 102.055252 2720275.75 102.091919 144449.75 104.07093 121253.007812 112.075829 1389163.375 114.055183 1703634.875 121.11705 109767.148438 130.086182 47509760.0 132.065704 737169.625 132.101868 470820.71875 146.976364 107003.492188 150.548752 111780.695312 158.080948 11574018.0 176.032684 147141.34375 176.050568 267539.53125 176.060074 870619.6875 176.066147 933088.75 176.091492 123256400.0 176.116974 507659.90625 176.123672 832056.375 176.132416 302217.03125 176.158264 137676.6875 274.067993 5610933.0 274.097748 219935.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016344570 PEPMASS=296.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(O)O INCHI=InChI=1S/C7H16NO8P/c1-3(6(9)10)8-5(7(11)12)4(2)16-17(13,14)15/h3-6,8-10H,1-2H3,(H,11,12)(H2,13,14,15)/t3?,4-,5+/m1/s1 INCHIAUX=QUPRIKVAWNMZLD-KSFOROOFSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:2901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344570 SCANS=1543 51.458359 1891.385498 58.806648 2161.669434 63.446781 2171.455322 64.29174 2084.236572 65.476379 2545.656494 68.032997 1992.362793 74.060509 3009.081299 86.059723 2173.894043 92.550247 20163.685547 99.116043 2029.67981 102.055023 8119.286133 114.091217 2574.118652 117.705177 2574.176025 120.966187 73447.03125 123.0439 4802.55127 130.086258 57896.355469 132.101593 7962.265625 135.067719 2826.498291 147.044052 3151.876221 148.059692 3875.513184 148.074997 4646.866699 149.078674 8400.701172 154.047623 3418.445801 154.083511 40773.621094 158.081116 19225.984375 162.054993 5307.52832 163.057571 8423.416992 165.053909 4994.256348 170.078476 104330.546875 172.058441 4336.225098 175.798706 2563.233643 176.075928 3877.983643 176.091522 127811.039062 176.107559 3050.686768 180.062531 13055.40625 190.085709 3777.486572 197.915039 2902.973389 198.035202 12157.863281 198.044037 8776.458984 198.07341 1957341.0 198.111221 13258.179688 204.06517 11911.905273 204.138062 10993.458008 205.068695 40567.277344 208.096863 4843.537598 216.083755 30788.998047 236.090347 4355.031738 250.044846 3748.258057 250.143631 38738.296875 278.039062 5203.586426 296.050049 584768.3125 296.129395 8902.424805 END IONS BEGIN IONS TITLE=CCMSLIB00016344571 PEPMASS=336.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(O)O INCHI=InChI=1S/C12H18NO8P/c1-7(11(14)15)13-10(12(16)17)6-8-2-4-9(5-3-8)21-22(18,19)20/h2-5,7,10-11,13-15H,6H2,1H3,(H,16,17)(H2,18,19,20)/t7?,10-/m0/s1 INCHIAUX=WHTBHHOQWWLJKF-MHPPCMCBSA-N PUBMED=Dihydroxyacetone_Amine_batch3_P3_F6.mzML:scan:3004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344571 SCANS=1544 52.887199 6350.680176 57.009621 10827.512695 67.385147 6913.747559 71.222351 7758.806152 73.77195 6572.654785 74.056641 13026.430664 74.060738 280253.65625 74.50013 6683.807617 84.019249 7974.363281 84.4282 8318.46582 87.01548 7205.112305 92.070976 13613.380859 92.54863 16745.863281 92.554703 14922.62793 118.065353 42781.234375 121.065193 9646.952148 129.057617 11091.166016 130.064941 78711.617188 132.080444 11408.890625 136.07579 14479.017578 136.41185 7609.773438 139.926773 7657.452148 145.064209 10920.811523 146.059906 17091.863281 148.075546 162574.4375 150.091141 16110.78418 155.059418 10222.558594 162.091049 26993.052734 174.090958 28013.021484 187.015228 80263.15625 192.101852 11851.302734 194.080475 14361.201172 199.015182 380856.53125 199.033859 17378.111328 201.030853 128548.023438 203.011063 38919.84375 210.112106 53968.4375 215.014679 8089.038574 215.033173 48116.792969 216.041733 757468.8125 217.025818 107758.453125 220.095886 10671.092773 225.030319 24917.861328 226.025757 75845.859375 227.010101 30774.957031 227.045898 11366.712891 227.995117 27433.761719 228.041641 4976574.0 228.088791 35478.230469 230.057587 105144.414062 234.053116 10428.789062 242.0569 154036.078125 244.073105 23191.632812 245.020584 95878.65625 246.052536 23147.113281 254.057175 130978.609375 256.07196 12125.694336 258.052002 25843.001953 262.047699 42547.941406 263.032013 18029.556641 272.067902 273377.84375 274.046967 2681166.5 274.107483 12550.713867 288.062592 75668.171875 290.078186 2712552.25 292.057495 21576.689453 300.062531 174492.28125 318.073151 1246857.375 336.083618 2022389.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344572 PEPMASS=282.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO5/c1-20-11-7-5-10(6-8-11)9-15-12(14(18)19)3-2-4-13(16)17/h5-8,12,15H,2-4,9H2,1H3,(H,16,17)(H,18,19) INCHIAUX=JBCFPJZKDUDMHS-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344572 SCANS=1545 52.501888 50315.089844 57.17778 45261.34375 77.039261 90888.984375 78.047073 190388.375 91.054848 98698.789062 92.548576 123507.5 92.554848 199598.96875 106.041367 58448.996094 119.298409 64411.230469 121.046707 534932.8125 121.050423 364226.0 121.064911 75988008.0 121.079376 476533.9375 121.083092 523536.875 231.733643 63891.523438 260.717529 67854.007812 282.133728 213678.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016344573 PEPMASS=288.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C17H21NO3/c1-20-15-6-3-14(4-7-15)12-18-10-9-13-5-8-16(19)17(11-13)21-2/h3-8,11,18-19H,9-10,12H2,1-2H3 INCHIAUX=JVJAADHBQMSGHJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344573 SCANS=1546 51.02393 216753.453125 51.168072 121021.59375 52.031719 229437.015625 71.471046 146144.96875 74.218307 157031.609375 78.043221 194468.75 78.046921 801412.25 83.027573 173072.859375 90.046677 185464.484375 91.054626 621177.0625 92.54908 677573.875 92.555412 309934.59375 95.049744 335477.71875 106.041496 245443.015625 113.545502 186826.75 121.026604 340824.21875 121.030884 250110.65625 121.036247 368364.71875 121.046822 2019139.125 121.050591 1849461.0 121.064903 333199808.0 121.07943 1741248.75 121.083183 2443646.0 121.088341 900872.0 121.092957 351121.65625 129.39537 160904.90625 151.075378 335423.4375 151.343857 147467.21875 271.131866 812606.4375 288.158722 1296595.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344574 PEPMASS=288.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C17H21NO3/c1-20-15-6-3-14(4-7-15)12-18-10-9-13-5-8-16(19)17(11-13)21-2/h3-8,11,18-19H,9-10,12H2,1-2H3 INCHIAUX=JVJAADHBQMSGHJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344574 SCANS=1547 52.031811 760612.625 59.314892 431394.5 63.5555 444252.3125 78.046967 1670739.25 80.571358 430982.65625 91.05455 1700687.5 92.550087 1559094.5 92.555367 595323.9375 95.049301 1079891.25 105.013992 437475.96875 121.031174 1087913.75 121.041328 1435349.625 121.046608 5279135.0 121.050743 2342981.75 121.064873 704391360.0 121.079369 4470362.0 121.082993 4863224.5 121.088058 1947738.125 121.102913 685505.4375 153.250092 575236.9375 166.086609 839921.9375 211.113068 705109.9375 212.337708 537510.1875 222.061157 499074.875 264.789856 509303.59375 271.132874 1383142.125 282.660767 509905.125 288.159088 3760281.5 295.869843 556021.625 301.838226 517328.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344575 PEPMASS=315.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ccc(C(=O)NCC(=O)O)cc2)cc1 INCHI=InChI=1S/C17H18N2O4/c1-23-15-8-2-12(3-9-15)10-18-14-6-4-13(5-7-14)17(22)19-11-16(20)21/h2-9,18H,10-11H2,1H3,(H,19,22)(H,20,21) INCHIAUX=XOBKYFCAXOUCIN-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344575 SCANS=1548 51.441898 13350.09668 52.172939 13457.436523 53.27721 13506.688477 60.004471 13591.842773 60.024311 45524.808594 61.44614 15808.113281 65.309921 15576.849609 78.047127 59404.246094 83.364288 15883.178711 92.554031 17855.619141 95.04895 22145.390625 95.917358 15197.618164 120.044456 48928.589844 121.027077 14944.452148 121.030693 15124.329102 121.041458 45792.089844 121.046707 109567.539062 121.050636 80233.953125 121.06488 17382180.0 121.079407 108462.882812 121.083031 136427.28125 121.087936 36195.953125 121.093857 25912.433594 147.491592 18887.644531 212.890533 18344.205078 240.051132 132765.984375 240.061035 125711.109375 240.101471 18733086.0 240.141632 87229.625 240.152405 132846.953125 255.650558 19745.177734 315.131561 21763.005859 315.263306 29112.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016344576 PEPMASS=315.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ccc(C(=O)NCC(=O)O)cc2)cc1 INCHI=InChI=1S/C17H18N2O4/c1-23-15-8-2-12(3-9-15)10-18-14-6-4-13(5-7-14)17(22)19-11-16(20)21/h2-9,18H,10-11H2,1H3,(H,19,22)(H,20,21) INCHIAUX=XOBKYFCAXOUCIN-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344576 SCANS=1549 51.023911 108922.867188 52.031719 95913.070312 60.024391 265140.25 63.7271 77134.703125 63.934448 68534.257812 66.110184 78098.726562 67.711189 72033.179688 68.663879 68323.796875 77.039482 123193.257812 78.047333 276988.5625 91.05442 175513.359375 92.548439 112954.859375 92.553284 185743.734375 95.04969 186048.828125 106.041382 98707.695312 120.044594 282539.34375 121.046707 785073.25 121.05088 606155.3125 121.064903 114444504.0 121.079407 632308.75 121.083153 751022.4375 121.09314 136104.828125 121.099037 115807.492188 121.103119 100745.414062 127.250153 88351.304688 142.22049 96075.859375 182.65126 82918.453125 240.036652 316331.4375 240.051071 1020991.375 240.061157 924430.5625 240.101532 134265488.0 240.142105 640032.5 240.152618 964171.9375 240.181473 155668.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016344577 PEPMASS=341.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O4/c1-25-15-5-2-12(3-6-15)10-20-18(19(23)24)8-13-11-21-17-7-4-14(22)9-16(13)17/h2-7,9,11,18,20-22H,8,10H2,1H3,(H,23,24)/t18-/m0/s1 INCHIAUX=AKHUKIKKIHROLX-SFHVURJKSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:2815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344577 SCANS=1550 51.630859 1496.742798 52.09351 1655.612061 57.808632 1745.030273 59.585609 1731.166382 61.945721 2092.812256 68.012497 1847.766846 75.92453 2089.303467 92.552017 3036.021973 94.942848 2645.148438 102.055191 9574.114258 109.824341 2192.420898 118.851158 2106.238525 120.212578 2417.655762 121.064903 106505.234375 121.073723 4509.369141 121.105797 2045.122925 132.843719 2158.932861 142.026215 51524.050781 146.060028 7786.029785 158.083954 2221.213379 173.215942 2637.695312 179.487808 2193.760986 186.095856 2565.706543 200.031616 6461.032227 264.102386 4297.837402 295.128937 8315.160156 303.894287 2318.094238 324.119751 4637.023438 341.353485 8161.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344578 PEPMASS=341.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O4/c1-25-15-5-2-12(3-6-15)10-20-18(19(23)24)8-13-11-21-17-7-4-14(22)9-16(13)17/h2-7,9,11,18,20-22H,8,10H2,1H3,(H,23,24)/t18-/m0/s1 INCHIAUX=AKHUKIKKIHROLX-SFHVURJKSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344578 SCANS=1551 63.516171 127668.773438 69.572533 177510.0 77.039558 178220.421875 78.047096 655119.3125 79.115349 146952.8125 80.80513 179811.546875 86.155701 213415.171875 86.436089 177919.640625 91.054787 589078.25 92.550873 326858.65625 95.049423 486912.8125 106.041473 242369.5 121.036293 319347.21875 121.04158 705574.9375 121.04657 2140832.75 121.050529 951971.125 121.064911 280593664.0 121.079353 1919325.375 121.083008 1815567.0 121.088516 668108.375 121.099083 428146.75 139.023026 189819.46875 146.059906 22277760.0 158.061401 161612.015625 159.068298 251103.671875 160.075592 1245016.5 165.05426 961021.125 170.060257 468757.90625 172.074799 365040.5 174.054626 224463.75 187.086777 223800.953125 189.102463 481538.96875 198.054337 245366.640625 204.065979 275823.25 216.065308 3918128.5 233.091797 1225506.875 241.155273 168913.015625 249.079544 625871.3125 252.101593 516010.78125 264.101501 8921660.0 266.116943 410924.875 278.089172 301075.28125 278.116974 2398860.5 324.091858 281781.0 324.122406 19010316.0 341.146912 846978.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344579 PEPMASS=363.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O4/c1-25-15-5-2-12(3-6-15)10-20-18(19(23)24)8-13-11-21-17-7-4-14(22)9-16(13)17/h2-7,9,11,18,20-22H,8,10H2,1H3,(H,23,24)/t18-/m0/s1 INCHIAUX=AKHUKIKKIHROLX-SFHVURJKSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344579 SCANS=1552 51.086689 5484.312988 56.619808 6376.061523 61.061409 6807.755371 62.951908 6080.446777 64.887642 6616.786133 71.000687 6416.358887 75.174263 7403.90332 80.089104 6329.791992 91.054428 8292.908203 91.470596 7221.313477 92.549004 26000.21875 92.555099 16812.017578 96.00602 28672.523438 99.525772 7066.697266 121.064934 2498200.75 121.082962 16724.589844 122.067932 18882.986328 123.070648 8413.90918 172.073059 294122.53125 190.083984 43445.882812 197.06871 100549.492188 198.052383 226054.828125 215.077972 12777.006836 216.062927 1150165.75 226.047058 248221.546875 233.906845 7682.93457 247.22583 12901.555664 276.098724 9883.06543 287.11557 38413.328125 290.114899 132400.953125 302.115723 43786.496094 317.12561 8924.967773 318.10965 136023.1875 331.105011 24859.337891 345.120392 12580.664062 345.334686 51142.558594 346.104126 132245.875 363.13089 2403405.0 363.34433 19620.318359 370.8479 8691.954102 375.67868 9641.432617 END IONS BEGIN IONS TITLE=CCMSLIB00016344580 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCCC(=O)O)cc1 INCHI=InChI=1S/C14H21NO3/c1-18-13-8-6-12(7-9-13)11-15-10-4-2-3-5-14(16)17/h6-9,15H,2-5,10-11H2,1H3,(H,16,17) INCHIAUX=OLTAQXCEWRCWRZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344580 SCANS=1553 51.024132 94919.460938 52.031712 199380.09375 53.353168 93009.5 56.548351 81230.4375 60.35194 75869.265625 78.047363 335858.5 87.519363 89495.25 91.054764 406538.5 92.550217 368317.25 95.049637 190350.15625 97.905571 98831.273438 119.049744 128383.703125 121.036339 194571.8125 121.041443 510986.09375 121.0467 1329764.375 121.050598 758457.9375 121.064903 199039024.0 121.079369 1291365.375 121.083069 1394849.375 121.088463 429640.1875 121.098373 155970.6875 122.067833 275317.65625 151.075165 2119827.0 252.159332 3935183.5 252.196609 731810.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344581 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCCC(=O)O)cc1 INCHI=InChI=1S/C14H21NO3/c1-18-13-8-6-12(7-9-13)11-15-10-4-2-3-5-14(16)17/h6-9,15H,2-5,10-11H2,1H3,(H,16,17) INCHIAUX=OLTAQXCEWRCWRZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344581 SCANS=1554 52.031799 34617.167969 63.411171 22725.84375 65.501007 21720.679688 77.038857 26506.580078 77.097939 20559.779297 78.047333 58048.761719 89.57119 25036.341797 91.054657 35451.773438 95.049454 27512.353516 121.041473 77752.273438 121.046738 205061.78125 121.05056 128571.5625 121.064934 29083046.0 121.079422 177823.34375 121.083076 187664.3125 122.068222 817607.375 180.522949 25807.994141 221.421738 28739.275391 225.368103 22165.083984 252.158203 600088.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344582 PEPMASS=309.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCC[C@H](NC(C)=O)C(=O)O)cc1 INCHI=InChI=1S/C16H24N2O4/c1-12(19)18-15(16(20)21)5-3-4-10-17-11-13-6-8-14(22-2)9-7-13/h6-9,15,17H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=KWIPRUFEWQIODO-HNNXBMFYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344582 SCANS=1555 51.023972 118764.625 51.846901 71940.171875 77.039513 123736.023438 78.047272 321188.5625 91.054733 285182.59375 91.690987 112530.007812 92.549431 484220.71875 95.049721 183030.875 102.055054 130833.226562 106.041656 140763.546875 120.427467 117848.6875 121.030296 186490.21875 121.041527 474639.71875 121.046753 1322929.875 121.050797 1081067.25 121.064888 194215840.0 121.079422 1055085.75 121.083107 1309532.375 121.088531 459137.4375 121.093163 261518.046875 121.70723 151175.84375 128.070724 269941.8125 129.601089 90615.34375 180.102478 115493.296875 236.103836 111158.359375 309.152802 138234.515625 309.180206 7277505.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344583 PEPMASS=309.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCC[C@H](NC(C)=O)C(=O)O)cc1 INCHI=InChI=1S/C16H24N2O4/c1-12(19)18-15(16(20)21)5-3-4-10-17-11-13-6-8-14(22-2)9-7-13/h6-9,15,17H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=KWIPRUFEWQIODO-HNNXBMFYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344583 SCANS=1556 51.024189 102003.984375 52.031651 103280.335938 63.023571 65917.28125 73.520859 58774.175781 77.039627 136272.421875 78.046883 471169.25 81.939537 74677.710938 84.045021 93939.507812 84.283653 90199.992188 90.047203 75344.554688 91.054741 307071.0625 92.551163 141290.578125 95.049744 205076.234375 100.583977 76970.1875 102.05529 580931.375 106.041481 116209.382812 117.893753 71913.289062 120.080833 292340.46875 121.024933 118359.539062 121.031517 113277.210938 121.036377 248117.921875 121.04158 422990.46875 121.046539 1255854.75 121.050842 809546.875 121.064934 172994176.0 121.079353 1157414.375 121.082909 1198045.75 121.088654 420570.6875 121.099274 135017.390625 121.103043 154621.328125 128.070755 294709.25 142.446854 84879.835938 180.101883 634060.625 188.399033 73109.6875 189.102341 234278.796875 249.122955 290303.09375 309.14917 289979.96875 309.180145 8134304.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344584 PEPMASS=331.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCC[C@H](NC(C)=O)C(=O)O)cc1 INCHI=InChI=1S/C16H24N2O4/c1-12(19)18-15(16(20)21)5-3-4-10-17-11-13-6-8-14(22-2)9-7-13/h6-9,15,17H,3-5,10-11H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=KWIPRUFEWQIODO-HNNXBMFYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344584 SCANS=1557 51.023991 2223.724365 55.65173 2240.256348 55.972881 2434.493164 67.259193 2516.746338 70.295403 2998.112305 74.029877 2697.277588 78.046997 3670.498779 82.789169 3701.227051 91.054482 2874.355469 92.55368 6661.554688 121.046661 19789.314453 121.050827 12791.603516 121.064911 2826296.0 121.083054 20497.460938 121.088074 5723.609375 122.068207 10988.929688 150.052353 23692.1875 164.070541 3188.697021 188.029221 323671.625 192.063141 27708.955078 193.095352 3562.050293 194.078705 48528.691406 202.083694 50894.410156 223.105103 3986.600098 225.120987 15103.47168 243.1465 125807.390625 243.16571 3245.53833 256.095093 8244.801758 271.141266 624502.25 272.089447 30154.138672 272.11911 5329.900391 289.151672 15295.023438 290.099945 14947.366211 299.135956 46196.777344 300.084167 4734.910156 313.119141 4581.694336 313.151001 18793.486328 327.607697 3101.678711 331.127472 122498.015625 331.162079 2037632.5 331.227783 12713.571289 331.24527 17659.908203 331.266327 3566.771973 END IONS BEGIN IONS TITLE=CCMSLIB00016344585 PEPMASS=256.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C17H21NO/c1-14(12-15-6-4-3-5-7-15)18-13-16-8-10-17(19-2)11-9-16/h3-11,14,18H,12-13H2,1-2H3 INCHIAUX=JIPPEDXMQNTPMJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344585 SCANS=1558 51.02383 126160.453125 52.031658 146546.34375 52.719269 84960.53125 58.817638 88095.75 73.338951 94784.46875 78.047241 416740.75 89.839729 92609.554688 91.054466 309260.53125 92.553596 395296.9375 95.049606 126055.257812 105.04425 114391.101562 106.041412 101640.265625 110.721336 132404.859375 120.424667 130314.15625 121.031143 213096.234375 121.04142 490383.90625 121.046654 1208832.125 121.050789 851286.8125 121.064888 183547552.0 121.079376 1202063.75 121.083023 1354366.0 121.088333 400809.59375 121.093697 300556.78125 121.103111 157708.15625 121.71035 147184.140625 134.095871 228084.6875 158.868607 107653.640625 181.507339 110756.96875 252.629196 121322.015625 256.169159 1254459.125 263.945007 98648.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016344586 PEPMASS=256.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C17H21NO/c1-14(12-15-6-4-3-5-7-15)18-13-16-8-10-17(19-2)11-9-16/h3-11,14,18H,12-13H2,1-2H3 INCHIAUX=JIPPEDXMQNTPMJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344586 SCANS=1559 50.01609 1891.192505 50.213848 1629.269165 50.555531 1804.54834 52.031849 2178.377441 60.311642 1922.473755 63.213539 2392.808105 78.046898 4553.701172 91.054619 8606.310547 92.551949 5937.071777 95.049316 2354.495117 105.069977 5261.251465 117.070351 6717.120605 121.041481 8333.34082 121.046623 21257.296875 121.050812 12361.96582 121.064911 3024788.5 121.079369 20179.076172 121.083054 22576.375 121.088081 5335.214355 129.069824 3241.710449 133.734863 2944.735596 134.096207 3477.712402 141.070663 3818.804199 145.133667 3785.757812 147.067612 60905.425781 183.116913 4156.152344 196.08844 3201.317383 211.11116 29676.800781 238.122253 101237.65625 250.336166 2753.831299 256.132599 39816.367188 256.169647 22782.302734 256.194489 3362.783691 256.225372 3378.229736 256.299164 23383.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016344587 PEPMASS=361.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C18H24N4O4/c1-22-12-20-11-14(22)9-16(18(24)25)21-17(23)7-8-19-10-13-3-5-15(26-2)6-4-13/h3-6,11-12,16,19H,7-10H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=JQBQAZOWZVSHAW-INIZCTEOSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344587 SCANS=1560 50.022442 5927.77832 51.024029 7606.643066 52.03162 9597.864258 55.789261 6515.618652 59.061039 8447.56543 59.348949 5980.739258 66.985764 6563.805664 67.42215 6836.185059 68.894997 6835.764648 77.039627 7869.460449 78.046783 43102.273438 78.270416 7974.763672 83.336197 7202.046875 90.295013 9191.749023 91.05468 21988.708984 95.049629 17092.160156 100.112297 11537.331055 106.041229 13743.408203 110.071472 88201.507812 117.043747 8689.135742 120.426048 8815.80957 121.026176 23924.125 121.036247 24243.912109 121.041473 45885.5625 121.0466 121414.710938 121.050949 79760.007812 121.064903 17327608.0 121.079338 110848.8125 121.083023 120945.304688 121.08857 40939.648438 121.098984 23896.400391 121.107712 10644.272461 121.709091 14498.972656 122.070831 9865.961914 126.853722 8369.206055 145.13385 38388.28125 152.081635 137338.109375 153.06517 9922.594727 164.08165 79176.34375 164.106873 10481.621094 170.092087 307080.9375 180.076523 81624.171875 186.380569 8661.811523 192.076813 18888.501953 194.092316 15498.734375 194.154037 10272.890625 198.089462 17890.777344 212.102585 395347.625 224.102417 249752.890625 230.129074 39702.09375 239.113663 16279.179688 242.128326 16141.088867 253.127075 10539.050781 266.815857 8089.862305 284.138824 33112.179688 290.149414 79935.960938 301.163086 36891.21875 312.132599 10363.292969 329.159393 50259.347656 332.162384 13488.728516 344.126526 8268.541992 344.15976 605812.125 344.221466 11103.628906 361.186279 2199973.0 361.280518 11069.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016344588 PEPMASS=361.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C18H24N4O4/c1-22-12-20-11-14(22)9-16(18(24)25)21-17(23)7-8-19-10-13-3-5-15(26-2)6-4-13/h3-6,11-12,16,19H,7-10H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=JQBQAZOWZVSHAW-INIZCTEOSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344588 SCANS=1561 51.02425 2762.262939 52.031761 4480.288086 53.531799 2460.299805 56.10207 2403.266357 70.291237 2997.741455 74.580063 2909.741211 77.039108 4398.731445 78.043343 3542.843506 78.046753 15101.329102 86.015457 7771.530762 90.04657 3295.273438 90.977051 3780.676025 91.05471 12776.506836 92.550133 10709.926758 95.049431 5468.760742 104.992416 6388.911133 105.044739 3686.005127 106.04171 7243.54248 109.076492 7116.359375 121.031372 8111.59375 121.0364 10787.606445 121.041473 15952.678711 121.046829 46617.964844 121.050873 47338.058594 121.064911 7205617.5 121.079468 33033.414062 121.083214 46463.269531 121.088547 18884.908203 121.103706 10417.739258 124.086853 5054.008789 135.080673 23435.580078 138.102783 6480.439453 163.008804 2960.660645 166.097275 7834.950684 166.20311 4492.367676 167.115433 10247.922852 170.092941 5448.448242 172.97908 4841.247559 180.112823 5901.992188 182.092773 15307.208984 194.154572 4252.403809 196.071518 3666.845215 209.139664 7044.541504 210.08725 16356.227539 212.102112 7311.537598 215.117844 6898.975098 216.126495 6408.458984 221.971558 7079.445801 224.102982 13428.339844 224.127274 3943.287354 229.13356 10062.647461 236.101791 5148.40918 246.158264 4092.424072 252.848892 4013.69043 253.128708 8322.972656 290.149109 40480.457031 299.183868 3916.669189 300.170563 7918.602051 311.934601 4067.4729 317.195618 22884.160156 344.158997 19637.724609 361.18634 1778212.25 361.279785 11651.59082 361.306274 5207.001953 364.242645 3158.31665 END IONS BEGIN IONS TITLE=CCMSLIB00016344589 PEPMASS=383.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C18H24N4O4/c1-22-12-20-11-14(22)9-16(18(24)25)21-17(23)7-8-19-10-13-3-5-15(26-2)6-4-13/h3-6,11-12,16,19H,7-10H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=JQBQAZOWZVSHAW-INIZCTEOSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344589 SCANS=1562 52.124779 2357.30127 53.47348 2220.543457 56.635429 2415.69751 61.36681 2488.774902 71.982628 13558.240234 79.046661 2799.713867 85.019073 13860.303711 86.015472 31809.642578 87.653343 2848.4104 90.977097 11301.625977 91.054642 5550.932617 92.549263 12256.476562 92.555511 5122.151367 95.790443 7097.491699 102.578377 3148.250977 105.043663 4165.713379 110.528847 2786.054688 110.649696 2911.776855 121.0466 15744.567383 121.051041 10176.245117 121.064949 2221077.0 121.083031 17287.822266 121.088226 4913.649414 122.067993 6532.567871 123.053093 4469.490234 131.058578 3104.90918 137.068497 23350.804688 146.069153 4962.841797 153.725021 3315.394775 154.262527 3535.354736 154.596542 2816.678223 155.134232 2620.839111 167.04213 6310.008301 168.050568 9497.867188 175.047958 19660.615234 190.412323 3385.800781 192.074203 178642.1875 192.091751 7549.419922 202.094574 3051.277344 203.117416 50112.636719 214.062332 3769.258301 214.083572 157801.03125 216.072708 5028.98877 217.106216 4043.0354 217.13356 3319.710693 225.076706 4474.871094 225.099594 199926.3125 229.133224 42153.46875 231.110214 8820.829102 232.094208 38113.589844 234.084625 82982.195312 234.106659 6440.628418 238.107498 16812.017578 239.115311 85140.0625 244.092941 5742.762695 246.084732 67630.664062 246.109497 7083.678223 251.114822 31354.570312 257.127228 4358.25293 266.126221 57609.636719 267.111511 4791.972656 268.143524 6536.75 275.109985 3178.173584 277.12677 6131.979492 288.108002 7142.67334 294.155121 3516.879639 295.105225 47309.105469 300.170166 4473.461914 310.1521 102870.414062 311.146301 6423.194336 312.131989 51987.261719 320.148499 22039.6875 321.169403 10839.443359 322.151825 49247.527344 337.163452 5786.986328 339.117218 5013.038574 339.178741 255175.71875 351.146759 4409.232422 354.144653 6495.864746 365.159149 38320.710938 366.141846 56629.042969 383.03775 8659.838867 383.065491 22812.224609 383.087219 17793.494141 383.168457 3264748.0 383.250336 19633.744141 383.27002 21900.898438 383.300293 8271.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016344590 PEPMASS=415.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccc(OC)cc1 INCHI=InChI=1S/C22H26N2O6/c1-29-17-10-8-16(9-11-17)14-23-18(13-20(25)26)21(27)24-19(22(28)30-2)12-15-6-4-3-5-7-15/h3-11,18-19,23H,12-14H2,1-2H3,(H,24,27)(H,25,26) INCHIAUX=YEINZLKWAZZLEO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344590 SCANS=1563 50.01614 300058.71875 51.023891 209933.375 52.031719 219639.328125 77.039711 253116.921875 78.046799 966743.75 79.51651 186707.265625 90.046471 194465.46875 91.054573 960855.0 92.548317 324386.875 92.553703 427185.71875 93.070549 184496.40625 94.090378 171948.609375 95.049561 731045.3125 106.041191 268150.40625 121.031052 431387.15625 121.041481 943533.4375 121.046623 2843771.0 121.050781 1868934.375 121.064911 388846400.0 121.079422 2395855.75 121.082977 2555876.0 121.0886 975303.8125 121.093147 503063.125 121.10437 279975.625 148.971802 255445.703125 281.55658 187478.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016344591 PEPMASS=415.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccc(OC)cc1 INCHI=InChI=1S/C22H26N2O6/c1-29-17-10-8-16(9-11-17)14-23-18(13-20(25)26)21(27)24-19(22(28)30-2)12-15-6-4-3-5-7-15/h3-11,18-19,23H,12-14H2,1-2H3,(H,24,27)(H,25,26) INCHIAUX=YEINZLKWAZZLEO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344591 SCANS=1564 50.015961 14007.274414 50.889111 12292.53125 51.023949 44153.535156 52.03175 46617.113281 52.558529 12722.091797 61.901951 13486.189453 63.02372 15046.455078 63.47155 15294.304688 72.17067 13460.31543 77.039429 41805.320312 78.046852 175488.5 87.726707 16273.056641 89.038818 35392.546875 90.04689 26143.855469 91.054611 196724.59375 92.548607 73187.640625 92.555183 53321.917969 93.070259 17201.021484 95.049454 129188.007812 105.044777 39535.914062 106.041603 71648.476562 121.031021 78170.4375 121.036522 88093.390625 121.041237 171834.0625 121.046631 417982.9375 121.050789 322875.0 121.064903 65626052.0 121.079399 410524.15625 121.083061 489189.875 121.088188 130114.53125 121.098663 15500.129883 121.103943 78153.796875 121.124527 28271.78125 121.237007 22151.164062 144.43454 19432.099609 177.942902 19074.228516 208.019608 15585.853516 247.104477 17443.630859 280.130981 25660.445312 415.186554 47403.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016344592 PEPMASS=415.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccc(OC)cc1 INCHI=InChI=1S/C22H26N2O6/c1-29-17-10-8-16(9-11-17)14-23-18(13-20(25)26)21(27)24-19(22(28)30-2)12-15-6-4-3-5-7-15/h3-11,18-19,23H,12-14H2,1-2H3,(H,24,27)(H,25,26) INCHIAUX=YEINZLKWAZZLEO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:4634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344592 SCANS=1565 74.291603 2110.776611 88.509537 2736.672363 91.054573 2918.642578 92.548538 2581.674072 92.553612 8074.75 95.049713 3260.219238 95.085449 2810.500977 107.086388 2372.831055 119.085854 6734.815918 121.041672 4500.413574 121.064919 1078150.25 121.08287 7864.427246 124.791634 2537.840332 131.148712 2524.094482 150.064072 2931.921875 167.107269 2776.815918 174.091141 8150.063965 175.056229 2510.633789 232.129944 2890.220215 241.855972 2614.996582 254.284714 9513.384766 267.122528 11606.963867 268.125854 18934.451172 285.134003 5977.033691 286.137482 10920.777344 324.186676 4871.628418 335.477112 3026.650879 342.199951 3110.296875 352.59967 3441.831299 415.40918 55048.578125 435.229675 2555.74585 END IONS BEGIN IONS TITLE=CCMSLIB00016344593 PEPMASS=347.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C17H22N4O4/c1-25-14-4-2-12(3-5-14)9-18-7-6-16(22)21-15(17(23)24)8-13-10-19-11-20-13/h2-5,10-11,15,18H,6-9H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=XXQQVRQOBIWECP-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344593 SCANS=1566 51.024059 124542.375 53.41151 117542.335938 67.128807 143434.109375 68.279663 119518.671875 77.039703 187370.3125 78.047379 455496.6875 90.024483 126839.46875 90.045807 129210.320312 91.054604 343337.375 92.552597 670756.3125 95.049347 366064.53125 106.042099 187263.15625 110.071381 2247536.5 121.030891 229172.953125 121.04657 1627931.375 121.050491 826951.25 121.064888 214038672.0 121.079338 1475241.625 121.082962 1465232.875 121.088387 596798.6875 121.093262 250623.65625 121.104134 260234.828125 152.081635 940103.8125 156.076553 2820088.5 157.60611 135112.46875 164.082291 418069.78125 180.076126 727918.125 198.087036 2634045.0 210.087189 1655205.0 210.112152 1522139.5 225.09726 297163.8125 230.128525 972913.625 276.134155 1311794.0 284.138031 238506.46875 301.165192 415488.53125 312.133484 171046.9375 315.1427 154214.28125 329.160339 326651.46875 330.144196 3835186.5 347.170685 21494308.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344594 PEPMASS=369.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C17H22N4O4/c1-25-14-4-2-12(3-5-14)9-18-7-6-16(22)21-15(17(23)24)8-13-10-19-11-20-13/h2-5,10-11,15,18H,6-9H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=XXQQVRQOBIWECP-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344594 SCANS=1567 64.650124 30022.017578 68.116219 25545.5625 92.286667 32517.365234 92.553207 153158.796875 95.010643 97572.289062 105.946632 27360.244141 109.092979 24863.830078 110.071541 113781.085938 112.036873 95431.953125 121.06485 7670953.5 122.980797 29399.794922 132.053101 492204.0 133.037308 238922.046875 134.069061 27392.876953 158.068542 27929.478516 160.034271 67025.164062 160.047882 1872674.25 170.691559 28156.712891 172.072845 45622.117188 174.063599 43691.601562 178.026184 41045.4375 178.058395 6432370.0 182.306 34985.835938 186.087448 72491.625 200.067856 271723.78125 202.058121 47367.296875 203.090683 34998.136719 214.083237 500430.34375 220.047913 16745.919922 220.068771 842823.1875 230.104736 30692.697266 230.128433 950998.0 232.046371 82896.492188 232.069214 2868592.0 232.094009 9564931.0 252.109634 394101.0625 253.094009 52663.105469 258.123505 46395.667969 263.111847 72824.0625 280.105377 404058.1875 298.114655 190288.59375 307.152527 146956.53125 323.146149 145291.796875 325.162537 52675.628906 337.127228 34890.183594 351.141632 68625.9375 352.12558 123472.609375 369.05661 91624.195312 369.152588 15435415.0 369.226593 82227.59375 369.249481 108899.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016344595 PEPMASS=296.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCCNC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C14H21N3O4/c1-21-11-6-4-10(5-7-11)9-17-12(13(18)19)3-2-8-16-14(15)20/h4-7,12,17H,2-3,8-9H2,1H3,(H,18,19)(H3,15,16,20)/t12-/m0/s1 INCHIAUX=DGULFCIVOSCIHZ-LBPRGKRZSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344595 SCANS=1568 52.031818 17580.15625 59.03648 18104.832031 77.039337 18978.611328 78.047394 63123.0 91.054703 65330.5 92.026314 18829.871094 92.552582 40787.699219 95.049606 28974.400391 95.287231 16695.109375 121.030609 51285.804688 121.046837 224077.09375 121.05085 210517.25 121.064957 33713464.0 121.079514 164751.71875 121.083214 223595.765625 121.103981 48255.785156 159.076309 29633.207031 231.490051 17252.003906 253.154205 29723.441406 279.133667 154028.015625 296.13266 19300.865234 296.160065 781846.9375 296.193878 37895.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016344596 PEPMASS=318.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCCNC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C14H21N3O4/c1-21-11-6-4-10(5-7-11)9-17-12(13(18)19)3-2-8-16-14(15)20/h4-7,12,17H,2-3,8-9H2,1H3,(H,18,19)(H3,15,16,20)/t12-/m0/s1 INCHIAUX=DGULFCIVOSCIHZ-LBPRGKRZSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344596 SCANS=1569 56.435081 18733.535156 57.334381 17103.570312 63.262661 22000.689453 78.04715 24011.261719 79.533783 33191.335938 79.630913 19644.685547 90.047623 26796.029297 92.0476 234795.015625 92.548302 48587.4375 92.55381 45628.773438 94.605583 29843.623047 106.108589 27520.458984 109.073677 184218.484375 118.668221 20369.337891 121.041412 44632.144531 121.046768 115937.273438 121.050522 73844.5625 121.064934 18163852.0 121.083061 132170.609375 128.725067 24571.6875 136.036819 632489.8125 138.052399 1154072.125 138.063187 40109.1875 138.093338 25192.880859 145.897675 21220.619141 152.079712 143901.671875 153.050613 34723.835938 153.063324 1325862.75 153.076294 34414.046875 153.082138 27420.298828 160.074432 34069.378906 164.031296 24724.488281 177.138687 64127.390625 180.482483 26506.498047 181.058212 345092.9375 194.555069 20904.320312 199.120468 526808.375 212.100601 87223.484375 225.099258 69660.421875 229.13028 38631.410156 231.145355 110886.554688 235.355484 23446.492188 242.100815 47185.492188 242.126022 1407827.75 242.151337 46667.710938 257.12558 477458.25 258.109619 254177.921875 258.682495 24876.367188 267.370392 23071.248047 269.088989 46315.207031 272.136871 77573.710938 273.120728 104032.0625 274.152191 29220.986328 275.136169 1269070.0 275.159607 26518.460938 286.115173 92462.226562 300.130676 229111.4375 301.115479 2003363.0 318.141937 11695873.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344597 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CC(O)c2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C17H21NO4/c1-18(10-12-3-6-14(22-2)7-4-12)11-17(21)13-5-8-15(19)16(20)9-13/h3-9,17,19-21H,10-11H2,1-2H3 INCHIAUX=KANQBQOSMWIHLP-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344597 SCANS=1570 51.02401 32950.90625 55.29475 13643.507812 67.453979 15738.157227 73.419167 12909.530273 78.047249 51375.117188 83.550247 17476.357422 88.356071 16361.324219 89.886276 16914.537109 91.054482 43547.964844 92.550056 53853.3125 92.555519 18445.966797 95.049507 17266.339844 106.041344 17263.544922 121.036293 35723.253906 121.046623 202135.9375 121.050529 82445.429688 121.064941 27155598.0 121.079353 187447.765625 121.083069 169370.125 121.088562 73083.984375 121.098267 25313.556641 122.067917 85507.304688 123.044258 67695.109375 123.070473 58105.175781 135.044067 39529.71875 146.060181 28748.375 164.070282 98815.773438 164.106964 447692.75 166.075104 16858.380859 166.086166 595787.8125 178.086517 41327.484375 182.081436 39066.761719 194.153976 20883.9375 207.665558 17331.058594 243.101135 276858.0 286.143433 520117.15625 304.1539 1162855.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344598 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CC(O)c2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C17H21NO4/c1-18(10-12-3-6-14(22-2)7-4-12)11-17(21)13-5-8-15(19)16(20)9-13/h3-9,17,19-21H,10-11H2,1-2H3 INCHIAUX=KANQBQOSMWIHLP-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344598 SCANS=1571 51.02404 22520.259766 51.625271 21688.974609 52.0317 33660.597656 54.542839 18603.939453 63.02367 21014.121094 70.995506 19625.958984 78.047256 65201.945312 83.650742 26900.732422 91.05481 72564.390625 92.553833 73143.414062 95.049431 40426.347656 100.465973 24122.445312 121.030937 41630.890625 121.0466 297472.75 121.050797 204905.9375 121.064941 40736736.0 121.079391 260912.34375 121.082977 271705.09375 121.088577 113887.820312 121.093277 41396.152344 121.104446 51810.847656 122.067902 119202.414062 123.04425 87238.851562 123.070702 55953.527344 135.043793 43835.699219 135.080673 25208.455078 136.772461 25092.039062 146.060242 57613.40625 164.069962 148109.625 164.106949 650508.25 166.086227 871606.3125 178.086212 34049.503906 182.082245 29491.919922 243.101257 351869.875 286.114532 20870.226562 286.14328 607490.4375 304.122406 31485.740234 304.153839 1314689.0 304.184784 30293.503906 315.360382 26525.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016344599 PEPMASS=283.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O4/c1-20-12-5-2-10(3-6-12)8-16-9-11(17)4-7-13(15)14(18)19/h2-3,5-6,11,13,16-17H,4,7-9,15H2,1H3,(H,18,19)/t11?,13-/m0/s1 INCHIAUX=ZIEXXTRQACHHMB-YUZLPWPTSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344599 SCANS=1572 50.016029 17427.558594 51.02383 29436.029297 52.031609 20407.205078 52.39621 19092.875 63.172279 17576.648438 64.688316 21326.185547 69.10601 19068.75 74.776062 16190.558594 75.618446 18512.097656 77.039322 36918.035156 78.047173 71136.054688 78.594017 16870.785156 89.371147 21439.462891 91.054863 76526.3125 92.547737 34732.101562 92.554024 61980.214844 98.050583 17115.748047 106.041489 34664.742188 121.041473 92957.828125 121.0467 240148.203125 121.050781 192757.359375 121.064888 35247752.0 121.079422 198877.828125 121.083061 247498.265625 121.088112 72117.367188 121.098938 30388.818359 121.102859 25124.349609 134.541489 20923.140625 175.421143 23725.419922 217.224121 22583.011719 283.132599 33480.496094 283.164703 1476843.625 283.197632 31075.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016344600 PEPMASS=305.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O4/c1-20-12-5-2-10(3-6-12)8-16-9-11(17)4-7-13(15)14(18)19/h2-3,5-6,11,13,16-17H,4,7-9,15H2,1H3,(H,18,19)/t11?,13-/m0/s1 INCHIAUX=ZIEXXTRQACHHMB-YUZLPWPTSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344600 SCANS=1573 55.824108 7545.253418 72.521477 8165.773926 76.285004 10685.805664 76.483673 9864.664062 81.534126 10251.989258 85.416443 10069.098633 92.54969 34918.359375 110.074471 10183.583008 121.046707 35112.613281 121.05088 18175.361328 121.064888 5147624.0 121.082909 32873.394531 122.057617 55209.839844 122.068077 37059.414062 124.937759 11460.994141 136.036865 27499.271484 136.651535 11736.272461 146.345215 11598.902344 150.052383 170251.5 165.063553 44972.082031 166.047379 166770.125 166.070648 68617.664062 167.07901 72351.179688 168.062805 186320.0 184.08197 27487.763672 229.130737 288651.84375 229.823196 10968.907227 241.131485 17259.525391 259.141235 44343.960938 261.156921 36814.863281 269.125336 28947.521484 270.110107 57601.042969 273.12027 11877.595703 287.136078 2364777.75 288.119293 145049.46875 305.073914 37534.164062 305.090179 19207.267578 305.146545 5406770.0 305.218506 35541.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344601 PEPMASS=283.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCC(O)CN)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O4/c1-20-12-5-2-10(3-6-12)9-16-13(14(18)19)7-4-11(17)8-15/h2-3,5-6,11,13,16-17H,4,7-9,15H2,1H3,(H,18,19)/t11?,13-/m0/s1 INCHIAUX=NDIGDXFTCDOJQZ-YUZLPWPTSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344601 SCANS=1574 50.016029 17427.558594 51.02383 29436.029297 52.031609 20407.205078 52.39621 19092.875 63.172279 17576.648438 64.688316 21326.185547 69.10601 19068.75 74.776062 16190.558594 75.618446 18512.097656 77.039322 36918.035156 78.047173 71136.054688 78.594017 16870.785156 89.371147 21439.462891 91.054863 76526.3125 92.547737 34732.101562 92.554024 61980.214844 98.050583 17115.748047 106.041489 34664.742188 121.041473 92957.828125 121.0467 240148.203125 121.050781 192757.359375 121.064888 35247752.0 121.079422 198877.828125 121.083061 247498.265625 121.088112 72117.367188 121.098938 30388.818359 121.102859 25124.349609 134.541489 20923.140625 175.421143 23725.419922 217.224121 22583.011719 283.132599 33480.496094 283.164703 1476843.625 283.197632 31075.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016344602 PEPMASS=305.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCC(O)CN)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O4/c1-20-12-5-2-10(3-6-12)9-16-13(14(18)19)7-4-11(17)8-15/h2-3,5-6,11,13,16-17H,4,7-9,15H2,1H3,(H,18,19)/t11?,13-/m0/s1 INCHIAUX=NDIGDXFTCDOJQZ-YUZLPWPTSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344602 SCANS=1575 55.824108 7545.253418 72.521477 8165.773926 76.285004 10685.805664 76.483673 9864.664062 81.534126 10251.989258 85.416443 10069.098633 92.54969 34918.359375 110.074471 10183.583008 121.046707 35112.613281 121.05088 18175.361328 121.064888 5147624.0 121.082909 32873.394531 122.057617 55209.839844 122.068077 37059.414062 124.937759 11460.994141 136.036865 27499.271484 136.651535 11736.272461 146.345215 11598.902344 150.052383 170251.5 165.063553 44972.082031 166.047379 166770.125 166.070648 68617.664062 167.07901 72351.179688 168.062805 186320.0 184.08197 27487.763672 229.130737 288651.84375 229.823196 10968.907227 241.131485 17259.525391 259.141235 44343.960938 261.156921 36814.863281 269.125336 28947.521484 270.110107 57601.042969 273.12027 11877.595703 287.136078 2364777.75 288.119293 145049.46875 305.073914 37534.164062 305.090179 19207.267578 305.146545 5406770.0 305.218506 35541.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344603 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCCNC(C)=O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-13(18)17-11-5-3-4-10-16-12-14-6-8-15(19-2)9-7-14/h6-9,16H,3-5,10-12H2,1-2H3,(H,17,18) INCHIAUX=VXOCTFSGXVXLSO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344603 SCANS=1576 51.023819 883995.5625 52.031818 1123984.0 63.74366 633200.1875 63.83556 590641.4375 65.486572 610154.1875 66.260101 528627.8125 69.84948 608128.125 73.080833 580126.75 78.047279 2700532.0 82.291634 764921.4375 84.081108 857725.125 91.05455 1350335.75 92.548866 1464239.875 92.554749 1422071.75 95.0495 974437.625 106.04187 779430.5625 121.025291 1467789.625 121.041443 3192877.25 121.046623 8452096.0 121.050697 5370214.0 121.064873 1189238144.0 121.079422 6813709.0 121.083008 8404038.0 121.088448 2722762.5 121.09864 912104.5625 126.091347 2523630.75 131.601074 665230.0 136.256622 696766.1875 145.075851 4035245.75 183.38327 676769.3125 265.133514 5797997.0 265.190613 104251728.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344604 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCCNC(C)=O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-13(18)17-11-5-3-4-10-16-12-14-6-8-15(19-2)9-7-14/h6-9,16H,3-5,10-12H2,1-2H3,(H,17,18) INCHIAUX=VXOCTFSGXVXLSO-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344604 SCANS=1577 51.023941 191991.75 51.776829 184651.140625 52.031719 250506.96875 53.874371 165730.96875 54.477169 166766.28125 77.03965 358101.40625 78.047234 603568.125 91.054787 430560.375 92.548813 656368.5625 92.554703 467580.96875 121.041489 774318.8125 121.046791 1720333.75 121.050842 1842995.5 121.064941 296087232.0 121.079536 1567393.75 121.083153 2328891.0 121.088173 545306.0 121.093086 334295.34375 124.476021 219837.859375 126.09169 541023.1875 143.879257 273944.375 223.052414 216599.921875 265.190796 26336162.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344605 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](COC(C)=O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-9(15)19-8-12(13(16)17)14-7-10-3-5-11(18-2)6-4-10/h3-6,12,14H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1 INCHIAUX=XZPUBQHCXVTBAB-LBPRGKRZSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344605 SCANS=1578 50.657291 20612.931641 52.031799 32588.65625 56.506771 16704.101562 77.039131 37808.125 78.046806 131152.34375 80.778923 19514.154297 81.879929 19973.640625 90.046967 31547.628906 91.054893 148859.4375 92.549004 52900.296875 92.554108 45178.617188 95.049583 82630.648438 105.044617 22147.0625 106.041832 39994.933594 121.036453 83584.882812 121.041473 152391.125 121.046707 396430.0 121.050507 255162.53125 121.064903 58841548.0 121.079376 352025.71875 121.083183 393516.09375 121.088287 128679.28125 121.098999 58290.558594 121.102837 32773.308594 122.0681 532678.8125 123.070824 431382.78125 124.072502 232819.328125 136.076157 40635.925781 137.059799 63482.949219 141.964401 25128.308594 151.075348 259179.328125 166.086411 67338.109375 180.102463 37431.765625 250.179657 778526.0625 268.098328 34305.664062 268.192657 184178.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016344606 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](COC(C)=O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-9(15)19-8-12(13(16)17)14-7-10-3-5-11(18-2)6-4-10/h3-6,12,14H,7-8H2,1-2H3,(H,16,17)/t12-/m0/s1 INCHIAUX=XZPUBQHCXVTBAB-LBPRGKRZSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344606 SCANS=1579 51.00256 6951.617188 51.02388 16616.117188 52.031761 21567.345703 60.326511 9075.725586 63.023788 12013.586914 70.269913 7963.430664 77.039726 9951.666016 78.046951 56926.054688 79.337822 9528.039062 89.038513 10779.669922 90.046837 10902.59375 91.054443 48317.960938 92.549118 17188.306641 92.554092 12910.832031 95.049652 32152.619141 106.041924 25106.728516 121.031158 33549.320312 121.03614 22461.923828 121.041512 51377.804688 121.046707 160866.78125 121.050758 111724.179688 121.064941 23526010.0 121.079399 145242.4375 121.083183 152609.53125 121.088501 56813.984375 121.093536 33569.417969 121.104042 30215.046875 137.059601 36880.582031 165.077988 14487.323242 166.086273 86898.164062 180.101776 66102.507812 208.993195 9675.611328 250.158859 14755.797852 250.179733 1038348.3125 268.120636 11935.445312 268.190002 111401.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016344607 PEPMASS=270.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C18H23NO/c1-18(2,13-15-7-5-4-6-8-15)19-14-16-9-11-17(20-3)12-10-16/h4-12,19H,13-14H2,1-3H3 INCHIAUX=USLFEUZCLDPTDT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344607 SCANS=1580 51.023911 3480.781982 52.031658 4750.46875 58.93235 2094.8479 71.126266 2458.832275 77.039368 3300.953857 78.047333 10427.771484 88.652969 2844.559814 91.054626 16813.859375 92.550247 10122.910156 95.049652 5466.95459 105.070297 9795.398438 106.041557 5831.006348 106.202423 2240.02124 107.08622 3915.603516 120.05687 2528.224854 121.036247 6641.536133 121.041451 11626.506836 121.046669 36716.183594 121.050781 27076.291016 121.064919 5349688.5 121.079437 32445.197266 121.083054 37319.53125 121.088333 12125.908203 121.09317 6755.13623 123.080673 5678.243164 133.075439 4344.582031 133.101303 4693.459961 135.080338 266972.84375 146.069931 2753.094238 148.111954 4542.987793 169.149597 3216.617188 194.153458 2980.344971 224.496826 2643.938721 231.242981 8534.249023 231.262207 7666.058105 270.184875 107149.070312 270.215179 4348.820312 270.278229 15302.779297 270.315063 62197.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016344608 PEPMASS=258.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(O)c2ccccc2)cc1 INCHI=InChI=1S/C16H19NO2/c1-19-15-9-7-13(8-10-15)11-17-12-16(18)14-5-3-2-4-6-14/h2-10,16-18H,11-12H2,1H3 INCHIAUX=MSXNHQFOWTZXIY-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344608 SCANS=1581 51.023899 435206.6875 52.031818 389373.40625 63.023609 210124.28125 66.119637 205801.3125 67.68438 210770.109375 71.671417 248339.234375 73.093391 260080.28125 73.557358 232983.03125 77.039192 288535.6875 78.046867 1477397.75 79.853073 210668.671875 90.57196 276558.4375 91.054611 1298581.875 92.550194 298661.0 95.049339 627605.0625 120.080948 413726.9375 121.031288 623033.9375 121.036362 844286.8125 121.046593 4134699.5 121.050713 2191688.75 121.064903 572269696.0 121.079391 3640583.0 121.083023 3930340.5 121.088493 1421615.375 121.103981 707998.0 123.961388 281153.28125 136.076736 389615.21875 145.505493 261940.75 164.376541 270987.96875 211.112015 521246.21875 258.148285 2698416.75 273.331024 260956.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016344609 PEPMASS=258.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(O)c2ccccc2)cc1 INCHI=InChI=1S/C16H19NO2/c1-19-15-9-7-13(8-10-15)11-17-12-16(18)14-5-3-2-4-6-14/h2-10,16-18H,11-12H2,1H3 INCHIAUX=MSXNHQFOWTZXIY-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344609 SCANS=1582 51.389702 247108.03125 52.031849 435537.5 55.295971 251448.421875 57.92337 228977.1875 78.04731 1046237.875 78.553787 230871.25 82.098129 281052.25 91.054657 816022.625 92.502373 331846.84375 92.549133 475355.4375 95.036949 313772.0 95.049202 522655.75 106.041847 358578.0 114.952209 291465.6875 121.031227 634399.25 121.041512 1321723.625 121.046654 3192393.25 121.050636 1361057.125 121.064934 448796544.0 121.079353 3083511.0 121.083054 3168577.5 121.093239 619582.875 121.103378 510527.90625 138.209381 340528.375 163.353928 325946.65625 199.795715 298047.65625 211.110901 399535.65625 221.727234 355705.625 258.14856 3475401.0 265.599762 318421.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344610 PEPMASS=262.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCOP(=O)(O)O)cc1 INCHI=InChI=1S/C10H16NO5P/c1-15-10-4-2-9(3-5-10)8-11-6-7-16-17(12,13)14/h2-5,11H,6-8H2,1H3,(H2,12,13,14) INCHIAUX=UDCWTYDWFFGYML-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344610 SCANS=1583 51.024288 25556.429688 52.031769 30335.416016 71.562759 27530.310547 78.047142 103003.445312 83.190826 32786.863281 85.019119 23565.734375 90.046501 31835.134766 90.97718 25296.304688 91.054657 57586.566406 92.5522 144556.453125 95.049667 35590.457031 96.952782 25571.705078 121.028008 32955.40625 121.03009 41571.839844 121.036682 66887.78125 121.041496 124192.828125 121.046547 316796.90625 121.050598 211022.859375 121.064903 46912896.0 121.07943 300970.4375 121.082932 362571.65625 121.088539 117789.539062 121.098152 57586.226562 175.897934 29291.439453 262.083313 332989.46875 275.964874 33279.339844 277.826355 28737.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016344611 PEPMASS=284.065 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCOP(=O)(O)O)cc1 INCHI=InChI=1S/C10H16NO5P/c1-15-10-4-2-9(3-5-10)8-11-6-7-16-17(12,13)14/h2-5,11H,6-8H2,1H3,(H2,12,13,14) INCHIAUX=UDCWTYDWFFGYML-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344611 SCANS=1584 69.113953 21856.199219 69.472847 22634.888672 78.047089 25253.359375 85.019073 36123.585938 89.279793 22826.519531 90.977211 86197.523438 92.550636 111650.609375 92.555908 33788.34375 116.441933 27620.302734 117.861763 24826.560547 120.948097 80658.742188 120.966248 9991175.0 120.984329 70024.054688 121.064903 13353213.0 121.082916 95496.632812 122.068222 36362.402344 132.080307 43540.75 138.976578 196804.234375 158.964844 27461.744141 161.992371 34079.765625 164.106873 1645165.625 166.91803 29773.404297 186.08873 3734748.25 188.812195 26246.65625 204.099625 48084.96875 207.957169 37996.640625 241.023651 95208.53125 252.039078 56363.441406 284.06543 2346123.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344612 PEPMASS=306.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](COP(=O)(O)O)C(=O)O)cc1 INCHI=InChI=1S/C11H16NO7P/c1-18-9-4-2-8(3-5-9)6-12-10(11(13)14)7-19-20(15,16)17/h2-5,10,12H,6-7H2,1H3,(H,13,14)(H2,15,16,17)/t10-/m0/s1 INCHIAUX=AIUKZZARUPQTJA-JTQLQIEISA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:2641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344612 SCANS=1585 51.024109 12906.496094 77.039398 17803.722656 78.047089 43710.910156 82.916733 9569.980469 91.054619 43015.15625 92.551231 24324.337891 95.049438 17910.345703 100.622192 9841.385742 106.041634 23074.113281 121.036057 20786.802734 121.046532 133144.625 121.050507 62009.894531 121.06488 16549966.0 121.079338 111738.703125 121.082947 105326.6875 121.088509 41145.03125 121.09317 19013.505859 121.098747 11675.719727 121.708267 11396.539062 125.483871 10423.77832 181.74823 12098.44043 200.949112 13441.508789 306.072327 20208.880859 306.993073 11982.208008 END IONS BEGIN IONS TITLE=CCMSLIB00016344613 PEPMASS=328.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](COP(=O)(O)O)C(=O)O)cc1 INCHI=InChI=1S/C11H16NO7P/c1-18-9-4-2-8(3-5-9)6-12-10(11(13)14)7-19-20(15,16)17/h2-5,10,12H,6-7H2,1H3,(H,13,14)(H2,15,16,17)/t10-/m0/s1 INCHIAUX=AIUKZZARUPQTJA-JTQLQIEISA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:2594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344613 SCANS=1586 52.42271 1802.713379 77.913094 2457.641113 92.548576 9609.869141 92.555183 9004.5625 110.955292 2541.652832 120.957207 3949.894287 120.966263 160932.25 120.975166 5393.474121 121.046707 8322.480469 121.050888 4530.172852 121.064903 1235950.375 121.082878 8544.118164 135.11644 2430.681396 138.976471 3889.068848 174.088669 3091.86084 186.08873 51737.703125 202.083908 9303.751953 204.099289 40729.519531 204.117279 3568.519775 209.418777 2282.811035 230.078491 257625.1875 311.293823 4732.850098 328.055115 38270.382812 328.317871 14611.485352 END IONS BEGIN IONS TITLE=CCMSLIB00016344614 PEPMASS=320.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)cc1 INCHI=InChI=1S/C12H18NO7P/c1-8(20-21(16,17)18)11(12(14)15)13-7-9-3-5-10(19-2)6-4-9/h3-6,8,11,13H,7H2,1-2H3,(H,14,15)(H2,16,17,18)/t8-,11+/m1/s1 INCHIAUX=JUNMVOJPXJZDON-KCJUWKMLSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:2464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344614 SCANS=1587 51.023911 159207.921875 52.031738 113217.0625 58.755989 82916.890625 60.099209 95405.648438 64.804268 85212.921875 68.186867 87479.171875 73.770203 81660.195312 77.039207 197001.34375 78.047203 446228.125 78.242043 98519.703125 82.878838 110633.570312 91.054543 418714.28125 92.550117 142378.453125 95.049629 253172.203125 106.101097 107397.375 120.425003 109062.5 121.02652 206453.296875 121.041443 426738.8125 121.046707 1182534.875 121.050812 940086.375 121.064911 179140304.0 121.07943 1015539.125 121.083122 1306533.5 121.088097 380150.1875 121.093178 233580.640625 121.098549 212039.171875 182.56282 98630.929688 203.558029 160684.453125 320.089844 164005.171875 321.382751 113843.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016344615 PEPMASS=382.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C17H20NO7P/c1-24-14-6-4-13(5-7-14)11-18-16(17(19)20)10-12-2-8-15(9-3-12)25-26(21,22)23/h2-9,16,18H,10-11H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m0/s1 INCHIAUX=UGLITSCGGKTHND-INIZCTEOSA-N PUBMED=p-Anisaldehyde_Amine_batch3_P3_A9.mzML:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344615 SCANS=1588 50.382641 2302.720703 66.399223 2372.036133 70.305603 2271.314209 78.898743 2241.095947 90.562271 2106.19165 92.55014 3221.158936 102.791847 2605.806152 108.761177 2168.517822 121.064911 900466.3125 123.38623 2787.108887 123.396019 2814.049561 129.514114 2438.68457 191.298462 2598.041016 226.572556 3715.287842 254.013702 2599.619385 284.257294 16293.268555 382.441498 10812.922852 END IONS BEGIN IONS TITLE=CCMSLIB00016344616 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(Nc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-2-9(10(13)14)11-7-3-5-8(12)6-4-7/h3-6,9,11-12H,2H2,1H3,(H,13,14) INCHIAUX=ZTUXOKMUKOITTF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch4_P4_E5.mzML:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344616 SCANS=1589 68.356659 1490.135498 75.261238 1706.168091 80.582321 1768.900513 92.552681 3055.065674 119.049767 2564.203369 122.06002 5313.567383 134.060226 3276.358154 136.039124 6492.288574 138.102722 3551.059082 138.412018 1683.637207 150.091187 5139.474609 151.075165 73530.820312 153.113419 3427.385254 156.627579 1778.784546 160.075409 57325.40625 161.059219 4197.683105 178.085922 134441.75 196.096359 40499.441406 196.133011 26949.361328 196.168335 4018.061768 217.912186 1781.214478 END IONS BEGIN IONS TITLE=CCMSLIB00016344617 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(Nc1ccc(OC)cc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-3-10(11(13)14)12-8-4-6-9(15-2)7-5-8/h4-7,10,12H,3H2,1-2H3,(H,13,14) INCHIAUX=MTMUHDXGYAZWHL-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch4_P4_E5.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344617 SCANS=1590 87.04866 1558.634644 91.151871 1808.214355 92.552399 2624.603027 122.059723 6123.317383 134.059769 8537.979492 136.031052 1852.029907 136.039413 19789.083984 137.650681 1654.326538 150.090576 1791.11438 151.074753 5057.323242 154.050049 2319.212891 164.106689 3000.349121 174.09108 101483.132812 179.308304 1953.671021 192.101593 202310.296875 202.368973 2128.483398 210.112152 95131.703125 210.132431 2948.720459 210.14566 3418.716064 210.221207 16003.953125 217.801239 2308.876953 221.534378 1709.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016344618 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C13H19NO2/c1-3-7-10(2)14-12(13(15)16)11-8-5-4-6-9-11/h4-6,8-10,12,14H,3,7H2,1-2H3,(H,15,16) INCHIAUX=ARWNXUZIPHSNBX-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344618 SCANS=1591 58.065842 94539.671875 59.752071 57872.402344 67.691803 53068.808594 71.082451 102620.992188 71.086197 1499612.875 77.039543 125078.710938 77.366386 60832.539062 79.05481 763581.75 79.059036 63024.898438 86.096893 133299.296875 88.112602 1038121.25 91.05471 141005.28125 92.551086 73443.257812 95.049583 248631.9375 100.112442 585946.0625 106.065422 7369450.5 107.049431 3763081.5 107.466537 57475.054688 121.010719 65607.992188 123.043854 128903.90625 135.022583 379916.96875 135.026932 340881.75 135.043961 56771860.0 135.061111 340589.09375 135.065308 450360.6875 135.071442 115174.148438 152.045181 102586.867188 152.070465 17954772.0 153.054474 154756.203125 176.070358 84620.710938 176.12709 85377.0625 176.143127 4129698.25 222.148529 20548260.0 222.192993 99701.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016344619 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C13H19NO2/c1-3-7-10(2)14-12(13(15)16)11-8-5-4-6-9-11/h4-6,8-10,12,14H,3,7H2,1-2H3,(H,15,16) INCHIAUX=ARWNXUZIPHSNBX-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344619 SCANS=1592 58.06303 15590.421875 58.065979 447051.34375 66.726517 8347.714844 67.557617 8894.773438 71.086258 236119.140625 79.054871 22088.914062 81.070412 21894.380859 82.065727 160947.34375 86.097061 13051.816406 88.112747 17048.699219 91.054787 29664.472656 92.548576 19474.882812 92.554657 20733.224609 95.049583 40313.828125 98.096733 16969.228516 100.112457 3754262.75 100.125954 29021.777344 106.065514 121397.210938 107.049339 84157.265625 109.065247 25860.322266 123.044144 1040872.8125 123.053299 26841.851562 124.075783 196167.234375 134.060013 47193.539062 135.033173 17530.242188 135.043945 950479.25 137.059647 42353.910156 151.062744 39083.097656 152.070496 867605.4375 174.093536 11001.121094 176.142899 113264.085938 187.478302 9890.166992 194.153793 110684.867188 204.137619 27061.800781 222.148605 1833459.5 231.395996 9659.901367 237.485825 9143.416992 END IONS BEGIN IONS TITLE=CCMSLIB00016344620 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C13H19NO2/c1-3-7-10(2)14-12(13(15)16)11-8-5-4-6-9-11/h4-6,8-10,12,14H,3,7H2,1-2H3,(H,15,16) INCHIAUX=ARWNXUZIPHSNBX-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344620 SCANS=1593 52.742249 42845.683594 54.534771 40549.617188 55.536491 55889.621094 58.065929 129467.460938 62.629601 49064.085938 71.086227 1028339.9375 77.039391 117562.804688 79.054878 595463.5625 88.112556 709286.625 91.05481 69810.453125 92.55349 216556.8125 95.049507 128085.78125 96.900642 50826.9375 100.11245 855290.8125 106.065453 5396812.5 107.049423 2774902.75 123.044159 197493.5625 135.016403 105776.351562 135.022659 290128.34375 135.026886 236480.578125 135.043976 41295620.0 135.06102 254018.671875 135.065247 284545.375 136.056808 71325.351562 152.070465 13420077.0 153.054794 111496.320312 176.070084 124852.367188 176.143173 2966069.0 176.158722 96872.515625 205.096893 160558.25 222.148529 16469837.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344621 PEPMASS=244.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C13H19NO2/c1-3-7-10(2)14-12(13(15)16)11-8-5-4-6-9-11/h4-6,8-10,12,14H,3,7H2,1-2H3,(H,15,16) INCHIAUX=ARWNXUZIPHSNBX-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344621 SCANS=1594 54.850929 1490.28125 77.267357 1923.44751 91.226372 1758.060059 92.553177 3475.221924 110.094353 1995.020508 114.1278 2815.966553 117.5373 1791.432129 120.809341 1930.214722 128.047073 144444.453125 128.05719 2548.600342 129.031113 46458.390625 129.039856 1546.852661 130.062912 6434.885742 130.466904 2002.960449 146.058441 2139.280029 157.013107 4134.359375 157.02597 75152.882812 157.170105 2300.993896 175.036575 13517.035156 193.305099 2171.101562 198.184814 11848.978516 200.140808 10409.071289 242.070816 3536.90625 244.1306 249493.609375 244.1689 2330.895508 244.188873 23006.300781 244.227188 11807.381836 244.263351 8734.225586 END IONS BEGIN IONS TITLE=CCMSLIB00016344622 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C14H20N2O5/c1-3-4-9(2)15-11(14(18)19)7-10-5-6-13(17)12(8-10)16(20)21/h5-6,8-9,11,15,17H,3-4,7H2,1-2H3,(H,18,19)/t9?,11-/m0/s1 INCHIAUX=PGEFQRFGJMLKFV-UMJHXOGRSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344622 SCANS=1595 51.7267 7648.91748 56.765751 12104.386719 59.707809 7154.450195 62.428909 7925.549805 65.039558 12051.661133 70.519653 7017.615723 71.082573 17784.591797 71.08625 252942.921875 74.917397 7717.202637 83.286057 8122.748047 87.800293 9135.667969 90.392578 8362.754883 92.548714 24331.416016 92.554947 24276.652344 93.03389 14430.703125 95.060623 9695.927734 103.202507 8005.325195 105.056801 9979.771484 106.041786 11173.958984 108.044594 10309.526367 117.044899 108342.007812 118.052498 12431.570312 119.459999 8449.580078 120.044571 15063.31543 121.028778 21529.314453 124.086693 49774.550781 125.09037 32351.064453 133.052231 33502.527344 135.05513 48319.949219 135.066589 16468.505859 136.039276 138352.5 141.757996 9542.318359 144.080612 71595.867188 148.038971 108972.25 163.050034 27593.572266 164.020035 14450.302734 164.033997 318552.28125 168.028931 701389.9375 168.043808 13459.451172 174.148483 28933.392578 181.027222 73000.203125 181.060562 11284712.0 181.086075 55344.527344 181.093918 77636.0 181.103714 22204.605469 181.122696 14616.813477 186.040054 12837.069336 192.028427 36398.820312 209.056061 22653.640625 210.039429 1470630.25 222.086838 15221.177734 227.019608 25250.779297 227.065903 3579454.5 251.138672 240938.78125 265.246399 40461.398438 268.092102 13578.901367 280.132965 154265.859375 297.143982 2663619.75 297.272278 246570.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016344623 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C14H20N2O5/c1-3-4-9(2)15-11(14(18)19)7-10-5-6-13(17)12(8-10)16(20)21/h5-6,8-9,11,15,17H,3-4,7H2,1-2H3,(H,18,19)/t9?,11-/m0/s1 INCHIAUX=PGEFQRFGJMLKFV-UMJHXOGRSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344623 SCANS=1596 50.06192 20587.511719 51.40313 19663.679688 55.552559 23077.273438 56.765671 26952.1875 67.737534 22658.199219 71.082581 35548.535156 71.08625 610877.75 82.801514 24374.830078 88.112503 43095.640625 90.304283 22650.970703 92.54921 50604.730469 92.554543 31097.285156 96.510231 22742.845703 105.057907 26464.787109 106.041634 26018.623047 107.889214 25738.40625 117.044937 269230.375 133.052017 67448.242188 135.055222 114898.101562 136.039276 239469.140625 146.046906 40777.363281 148.038864 187365.703125 163.050354 64355.117188 164.033951 695174.5 168.028839 1514940.75 181.017181 77655.273438 181.027084 146315.25 181.060471 25534724.0 181.086151 124133.421875 181.093796 171662.015625 182.045456 44012.984375 186.04039 28287.707031 192.029236 57289.140625 209.054993 45761.746094 210.039337 3280605.75 210.115738 70826.539062 227.065811 9590503.0 251.138702 559678.3125 251.16243 21283.105469 268.09137 40127.933594 297.14386 8021008.5 297.21283 51710.027344 299.425354 25677.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016344624 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C16H24N2O/c1-4-5-12(2)17-9-8-13-11-18-16-7-6-14(19-3)10-15(13)16/h6-7,10-12,17-18H,4-5,8-9H2,1-3H3 INCHIAUX=WZFBROCAABMPNE-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344624 SCANS=1597 52.307571 32343.412109 52.515591 28660.089844 57.45462 27522.628906 58.065971 568866.75 69.948334 40507.648438 71.086143 59180.464844 88.37043 36461.96875 92.550507 41376.066406 100.11245 5820518.0 101.860458 32104.841797 107.133636 39515.929688 128.237473 33688.347656 130.065231 52909.40625 131.072662 66118.070312 142.063126 40998.1875 143.073257 162324.71875 143.08316 35297.5 148.07515 377987.5 159.067627 658581.875 162.05484 46418.289062 162.077316 73824.117188 162.091125 2339295.5 174.059753 192235.03125 174.091156 30223470.0 174.130798 62191.578125 196.130234 37993.671875 261.195709 4517741.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344625 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C16H24N2O/c1-4-5-12(2)17-9-8-13-11-18-16-7-6-14(19-3)10-15(13)16/h6-7,10-12,17-18H,4-5,8-9H2,1-3H3 INCHIAUX=WZFBROCAABMPNE-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344625 SCANS=1598 56.45747 49556.804688 58.065941 1457388.875 71.086143 236750.734375 92.548653 84024.742188 92.553902 130877.523438 99.378792 52588.519531 100.112396 15007412.0 102.427513 52347.835938 104.453011 58635.65625 114.1278 65092.847656 115.053886 62776.449219 130.06517 197147.15625 131.072845 215041.546875 142.064316 69962.96875 143.072418 329580.25 144.080704 119332.75 147.080948 86210.453125 148.075394 1053515.625 159.067642 1893683.0 162.091049 6902319.0 174.059616 489730.34375 174.066818 491581.5625 174.091095 80728672.0 174.122681 464093.75 174.149551 104925.875 261.13916 106209.476562 261.195587 13319355.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344626 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C16H24N2O/c1-4-5-12(2)17-9-8-13-11-18-16-7-6-14(19-3)10-15(13)16/h6-7,10-12,17-18H,4-5,8-9H2,1-3H3 INCHIAUX=WZFBROCAABMPNE-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:4746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344626 SCANS=1599 52.41132 1769.743286 52.662071 1792.429077 60.320759 1645.154419 64.342697 1693.904053 72.948036 1754.409058 74.078934 1799.731567 92.033997 2118.644287 92.553528 5272.303711 93.350227 1849.285645 94.979401 1902.183228 100.112381 12012.021484 103.989616 1597.612671 130.065445 2080.732666 134.66275 1731.698975 149.022629 1967.199829 162.053986 2579.192871 162.091293 7710.237793 174.079086 1414.497681 174.091156 78294.804688 195.83287 2036.843018 223.384521 1631.339111 232.095688 1946.019653 244.096924 2194.39209 253.593765 2084.93457 261.154907 4424.018555 261.196777 11485.335938 261.239716 3512.711182 END IONS BEGIN IONS TITLE=CCMSLIB00016344627 PEPMASS=201.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Pentanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(=N)NCCCCN INCHI=InChI=1S/C10H24N4/c1-3-6-9(2)14-10(12)13-8-5-4-7-11/h9H,3-8,11H2,1-2H3,(H3,12,13,14) INCHIAUX=AODKDCCNUROGFW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344627 SCANS=1600 52.07613 16638.189453 58.48217 17257.945312 60.05648 74992.007812 63.28249 17339.876953 70.065918 35754.097656 71.086197 157342.484375 72.056374 35557.261719 72.077301 37641.125 72.08149 1724765.75 72.372177 17201.361328 75.562859 18633.228516 80.805763 19347.533203 84.946968 19793.34375 88.112602 29328.591797 92.553146 28041.320312 97.076469 642762.125 114.081772 29328.845703 114.086578 94598.984375 114.102852 12004284.0 114.114983 119517.9375 114.121567 255712.390625 114.127907 19283864.0 142.136337 70319.53125 142.158936 11014538.0 142.182526 74298.96875 160.075775 35072.027344 184.180878 138958.640625 201.207184 4480498.0 201.232254 3107500.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344628 PEPMASS=201.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Pentanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(=N)NCCCCN INCHI=InChI=1S/C10H24N4/c1-3-6-9(2)14-10(12)13-8-5-4-7-11/h9H,3-8,11H2,1-2H3,(H3,12,13,14) INCHIAUX=AODKDCCNUROGFW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344628 SCANS=1601 60.056438 16279.821289 67.925201 3964.292969 70.06601 5742.615723 71.086319 15523.459961 72.077377 7366.605469 72.081467 264918.875 72.085678 6925.268066 73.671188 4013.752686 77.927948 4624.916504 89.134018 4266.727051 90.977364 7304.28418 92.553871 6001.621094 97.076447 94837.1875 104.873154 3913.164551 114.086433 9541.277344 114.102783 2016288.0 114.120293 15807.663086 114.127876 660467.6875 142.158905 1779724.375 142.181595 10910.716797 184.18042 24777.943359 201.097031 9637.298828 201.207001 758671.0 201.231842 155617.3125 201.246643 5069.811035 END IONS BEGIN IONS TITLE=CCMSLIB00016344629 PEPMASS=201.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Pentanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCNC(=N)N INCHI=InChI=1S/C10H24N4/c1-3-6-9(2)13-7-4-5-8-14-10(11)12/h9,13H,3-8H2,1-2H3,(H4,11,12,14) INCHIAUX=VNXVPQYODDAEIL-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344629 SCANS=1602 52.07613 16638.189453 58.48217 17257.945312 60.05648 74992.007812 63.28249 17339.876953 70.065918 35754.097656 71.086197 157342.484375 72.056374 35557.261719 72.077301 37641.125 72.08149 1724765.75 72.372177 17201.361328 75.562859 18633.228516 80.805763 19347.533203 84.946968 19793.34375 88.112602 29328.591797 92.553146 28041.320312 97.076469 642762.125 114.081772 29328.845703 114.086578 94598.984375 114.102852 12004284.0 114.114983 119517.9375 114.121567 255712.390625 114.127907 19283864.0 142.136337 70319.53125 142.158936 11014538.0 142.182526 74298.96875 160.075775 35072.027344 184.180878 138958.640625 201.207184 4480498.0 201.232254 3107500.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344630 PEPMASS=201.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Pentanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCNC(=N)N INCHI=InChI=1S/C10H24N4/c1-3-6-9(2)13-7-4-5-8-14-10(11)12/h9,13H,3-8H2,1-2H3,(H4,11,12,14) INCHIAUX=VNXVPQYODDAEIL-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344630 SCANS=1603 60.056438 16279.821289 67.925201 3964.292969 70.06601 5742.615723 71.086319 15523.459961 72.077377 7366.605469 72.081467 264918.875 72.085678 6925.268066 73.671188 4013.752686 77.927948 4624.916504 89.134018 4266.727051 90.977364 7304.28418 92.553871 6001.621094 97.076447 94837.1875 104.873154 3913.164551 114.086433 9541.277344 114.102783 2016288.0 114.120293 15807.663086 114.127876 660467.6875 142.158905 1779724.375 142.181595 10910.716797 184.18042 24777.943359 201.097031 9637.298828 201.207001 758671.0 201.231842 155617.3125 201.246643 5069.811035 END IONS BEGIN IONS TITLE=CCMSLIB00016344631 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C13H21NO2/c1-3-4-10(2)14-8-7-11-5-6-12(15)13(16)9-11/h5-6,9-10,14-16H,3-4,7-8H2,1-2H3 INCHIAUX=QWIKNQROJXWLCQ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344631 SCANS=1604 56.040279 3258.005615 58.065861 5029.302246 65.03952 2308.644043 71.086243 13518.643555 77.106041 2064.958008 77.141441 2001.841187 80.241867 2235.183105 83.060837 20335.384766 88.11261 161435.03125 91.054657 59922.898438 95.055557 1954.704224 95.060692 12013.264648 100.112427 71967.140625 102.05497 2456.176025 109.064949 7327.012695 112.087082 10524.571289 119.049332 66323.0 120.241089 2760.340332 120.876892 2315.312256 136.047791 6484.919434 137.037781 12710.920898 137.042511 12393.082031 137.05957 2370537.5 137.081284 13443.019531 139.105804 3255.539795 142.158951 10029.295898 151.075394 4813.647949 152.07077 5649.192871 153.073502 2692.547607 154.075607 2950.024902 154.086182 62394.796875 165.090317 2999.640381 167.089661 3136.40625 176.07016 2766.333496 177.073563 14309.741211 179.089813 3984.961914 183.167923 4535.367676 189.0746 6098.317871 190.553375 3221.116943 207.084091 5059.004395 207.137482 37236.878906 224.053207 3663.904053 224.075974 4474.190918 224.127304 60869.84375 224.164169 1646475.0 224.210678 145567.5625 224.235245 5977.521973 END IONS BEGIN IONS TITLE=CCMSLIB00016344632 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C13H21NO2/c1-3-4-10(2)14-8-7-11-5-6-12(15)13(16)9-11/h5-6,9-10,14-16H,3-4,7-8H2,1-2H3 INCHIAUX=QWIKNQROJXWLCQ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344632 SCANS=1605 55.335251 23662.207031 56.040249 54786.582031 58.065899 81115.296875 59.25713 23083.363281 62.990292 25801.767578 63.324341 27463.443359 70.183479 27606.761719 70.555542 29303.548828 71.086166 155041.21875 81.715469 27787.505859 81.738869 25712.884766 88.112587 1767442.75 88.118134 66444.773438 91.054688 696685.25 92.550636 81141.585938 93.141037 30963.417969 100.112373 777637.5625 103.513573 26943.949219 109.065109 102609.0625 119.049248 845563.6875 137.037567 159537.96875 137.042511 141235.421875 137.05957 28549354.0 137.081406 166689.375 151.075073 73274.054688 152.070374 32212.277344 154.073578 34089.4375 154.086105 761348.3125 165.090851 41490.644531 207.13736 460393.78125 224.07724 50683.351562 224.118469 139442.4375 224.164154 19572322.0 224.209549 137932.921875 239.512543 33757.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016344633 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-3-5-8(2)10-7-4-6-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12) INCHIAUX=IOSRBTDDXKTJND-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344633 SCANS=1606 51.042591 296999.96875 68.050087 761656.5 69.03421 4106012.25 71.086258 8621730.0 86.060593 56481656.0 86.096817 373211.78125 87.040489 1454670.375 87.044594 71495728.0 88.112633 7154741.0 92.553848 409786.125 92.594269 345370.53125 104.065308 671759.0 104.070908 38281244.0 131.072952 1263547.625 142.065353 516050.09375 143.073181 2555833.0 144.080414 752964.875 148.662308 338339.0 150.551849 384692.625 159.067734 9730608.0 170.915833 404760.03125 171.785217 384246.25 174.091187 60655308.0 174.117004 2253676.75 174.123672 1831075.125 174.148682 248947936.0 174.173752 1157184.75 174.180145 1616159.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344634 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-3-5-8(2)10-7-4-6-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12) INCHIAUX=IOSRBTDDXKTJND-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344634 SCANS=1607 51.474861 297999.6875 53.64064 289141.625 57.26022 274383.8125 64.750847 299248.1875 68.050209 489009.6875 69.034149 5191417.5 69.271492 330039.40625 71.08622 8732307.0 82.151123 299670.375 86.06057 54917440.0 87.044563 69665016.0 88.112549 7280562.0 92.552559 1076572.125 104.070877 41627340.0 135.041763 346337.0625 137.399811 331717.15625 154.793793 324129.0 174.108658 608014.125 174.117111 1878242.125 174.123627 1529265.5 174.148651 283497216.0 174.173325 1269387.375 174.179855 1985959.5 176.554581 370675.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344635 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-9(2)12-6-5-10-7-11-8-13-10/h7-9,12H,3-6H2,1-2H3,(H,11,13) INCHIAUX=BCEWTZKEBCEOPU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344635 SCANS=1608 58.065941 1300545.75 68.050018 400856.25 71.086189 1499126.125 75.673439 276819.03125 82.053337 542538.6875 83.060966 46235032.0 88.112587 1944672.0 92.548439 297647.46875 92.55336 353179.8125 95.060806 62734864.0 100.112457 20464230.0 100.119347 621817.125 110.071693 577008.5 112.087158 66316612.0 112.514473 336655.53125 130.154327 348452.4375 135.879089 312220.71875 152.031448 310051.6875 180.149246 3063166.0 182.130936 2167192.25 182.165024 335972352.0 182.198715 2098768.5 182.2276 505826.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016344636 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-9(2)12-6-5-10-7-11-8-13-10/h7-9,12H,3-6H2,1-2H3,(H,11,13) INCHIAUX=BCEWTZKEBCEOPU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344636 SCANS=1609 51.287899 368818.125 55.09005 340583.15625 58.065922 2401788.25 70.14312 349444.65625 71.086311 1765268.625 82.053543 676151.25 83.060944 54170420.0 85.95327 399630.9375 88.112694 2216373.0 92.553047 778908.5 95.060791 68528448.0 98.071648 359366.09375 100.112442 22425502.0 100.809036 370175.5 110.071381 602757.6875 112.087158 76286224.0 114.119377 423211.25 165.139374 466013.625 180.149261 3891689.0 182.131104 2659816.75 182.164993 393324576.0 182.198746 2207394.75 182.217178 762139.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344637 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-9(2)12-6-5-10-7-11-8-13-10/h7-9,12H,3-6H2,1-2H3,(H,11,13) INCHIAUX=BCEWTZKEBCEOPU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344637 SCANS=1610 56.611549 310473.5 58.06588 1623086.0 71.086227 1185134.25 77.06089 482436.375 78.93927 352805.59375 82.053574 588872.3125 83.060944 45702568.0 88.112587 1845443.0 92.551971 1124879.375 95.060783 57982596.0 97.599831 494348.53125 100.112419 18962308.0 100.119057 489769.03125 101.162231 389511.5 110.071587 474984.90625 112.087128 65029680.0 130.254135 374946.0 180.149384 3388195.75 182.164978 334855488.0 182.198349 2071426.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344638 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-9(2)12-6-5-10-7-11-8-13-10/h7-9,12H,3-6H2,1-2H3,(H,11,13) INCHIAUX=BCEWTZKEBCEOPU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344638 SCANS=1611 58.06596 2478141.75 66.313789 312611.0625 71.08625 1603952.125 76.814651 338225.15625 82.053421 478176.21875 83.060951 55291676.0 86.843452 288765.0625 88.112747 2669333.0 92.550102 624082.3125 92.555138 361849.625 95.060806 71400016.0 100.105637 308387.28125 100.112427 21001140.0 100.119202 437883.875 102.508781 337903.65625 106.185753 298773.0 112.087173 77553624.0 180.149017 3953023.0 182.094147 686429.125 182.112823 524133.65625 182.131332 2361080.5 182.165024 395362464.0 182.198746 2166716.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344639 PEPMASS=204.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-9(2)12-6-5-10-7-11-8-13-10/h7-9,12H,3-6H2,1-2H3,(H,11,13) INCHIAUX=BCEWTZKEBCEOPU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344639 SCANS=1612 56.050228 2161.830566 72.081139 7392.589355 73.084557 3221.884033 74.060463 4297.755859 75.026787 7684.931152 82.934914 1587.069214 83.038712 1657.773926 86.096718 6617.595703 88.021973 1853.952393 92.548508 2598.192383 92.553741 3217.381104 102.05526 16084.785156 105.070107 3006.48584 110.476318 1596.503418 115.131126 4540.80127 116.134628 3707.03125 117.073341 2874.057373 133.068573 2333.306641 134.026703 6516.643066 134.069626 3042.305664 134.080597 3457.330811 144.065536 1981.563721 144.080444 15890.723633 144.10144 11907.644531 145.084137 47463.5625 146.08696 3007.167725 158.099304 18471.748047 163.033966 14679.610352 167.857635 1926.975708 186.094315 9916.899414 187.078629 3536.539062 204.070267 1758.946045 204.085388 2682.954834 204.10553 70044.453125 204.146622 279157.75 204.17627 7671.068848 204.189285 1976.357544 204.197342 2159.188721 209.873352 1828.003418 END IONS BEGIN IONS TITLE=CCMSLIB00016344640 PEPMASS=204.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-9(2)12-6-5-10-7-11-8-13-10/h7-9,12H,3-6H2,1-2H3,(H,11,13) INCHIAUX=BCEWTZKEBCEOPU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344640 SCANS=1613 51.500648 1604.879395 53.439411 1391.980713 56.050179 5197.78125 56.719212 1389.348389 61.252972 1827.820435 64.998543 1692.928833 66.537643 1685.502319 71.085953 1619.672241 74.060387 5587.040527 75.027046 10630.1875 77.703011 1536.307861 86.096916 15985.713867 87.099968 5336.28418 88.02179 8431.688477 88.103401 2630.044434 92.551338 5134.01709 94.983368 1592.766357 98.09639 2508.162598 102.05529 26787.544922 105.069801 5954.137695 115.057838 2359.141113 115.131126 8990.397461 116.07048 5354.000488 116.106247 1983.565674 116.134537 7427.231445 117.073257 7647.684082 126.091263 3571.154053 131.126038 2369.163818 132.101257 2516.994141 132.906677 1980.576172 133.06842 2144.569336 133.105331 2181.872314 134.026947 22576.408203 134.069748 1920.01123 134.081085 10399.844727 134.106583 4745.891602 141.07338 4067.501953 144.081818 2056.190918 144.101761 27466.453125 145.083679 11954.555664 146.086868 8313.680664 158.099594 25128.345703 158.114227 2665.563232 162.112656 3810.102783 175.093994 3497.960205 186.094559 14554.402344 186.148376 2538.041504 187.078293 3569.802246 189.07782 3755.151855 204.105469 112664.585938 204.127518 3539.374023 204.146667 352579.03125 204.175674 7235.918945 204.187103 8028.270508 204.241455 2675.352051 END IONS BEGIN IONS TITLE=CCMSLIB00016344641 PEPMASS=259.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-3-6-9(2)16-12(14)15-8-5-4-7-10(13)11(17)18/h9-10H,3-8,13H2,1-2H3,(H,17,18)(H3,14,15,16)/t9?,10-/m0/s1 INCHIAUX=LEQITKFQOFZLDZ-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344641 SCANS=1614 53.50563 13003.586914 55.806179 12377.18457 60.05648 71319.8125 62.490711 11258.5625 64.801979 35700.046875 69.070763 27371.695312 70.066231 14788.699219 73.064438 17069.722656 74.514542 14593.748047 74.953583 12221.34668 84.081337 1536057.875 84.085411 26161.291016 85.065277 54253.804688 86.015404 28581.982422 86.09697 842861.4375 86.101128 11636.328125 88.112518 40295.164062 92.550056 15529.515625 99.091743 42124.410156 101.095161 70533.4375 102.091759 51329.855469 111.091904 226708.3125 112.075943 212606.953125 126.102623 983523.9375 127.08654 403677.75 128.118225 1667390.5 129.102219 549704.4375 130.086182 716451.875 136.086929 94227.671875 138.319839 15197.423828 144.089706 58939.660156 144.113007 8088341.5 144.131271 32837.105469 144.136551 49023.417969 145.144394 19824.029297 154.097351 336540.40625 154.158966 89398.914062 155.081436 69811.71875 156.174515 967607.0625 164.143845 29950.732422 171.185944 21496.210938 172.095917 16128.446289 172.107773 754579.75 172.123001 28285.611328 173.200989 26964.228516 181.169861 56129.539062 182.153748 56339.796875 188.126724 131346.9375 189.13443 200459.859375 196.181427 99824.40625 197.165314 15207.68457 198.196289 313511.6875 199.180252 1017845.8125 200.164215 381370.53125 215.222809 430434.15625 217.190598 172165.578125 223.192184 106914.09375 241.20224 75210.9375 242.185837 736239.5 259.139709 39712.199219 259.155518 126923.625 259.167084 101100.125 259.212494 17019354.0 259.257965 83845.625 259.26944 114883.8125 259.285889 36881.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344642 PEPMASS=259.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-3-6-9(2)16-10(11(17)18)7-4-5-8-15-12(13)14/h9-10,16H,3-8H2,1-2H3,(H,17,18)(H4,13,14,15)/t9?,10-/m0/s1 INCHIAUX=MXLIUNXEEKCOGE-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344642 SCANS=1615 53.50563 13003.586914 55.806179 12377.18457 60.05648 71319.8125 62.490711 11258.5625 64.801979 35700.046875 69.070763 27371.695312 70.066231 14788.699219 73.064438 17069.722656 74.514542 14593.748047 74.953583 12221.34668 84.081337 1536057.875 84.085411 26161.291016 85.065277 54253.804688 86.015404 28581.982422 86.09697 842861.4375 86.101128 11636.328125 88.112518 40295.164062 92.550056 15529.515625 99.091743 42124.410156 101.095161 70533.4375 102.091759 51329.855469 111.091904 226708.3125 112.075943 212606.953125 126.102623 983523.9375 127.08654 403677.75 128.118225 1667390.5 129.102219 549704.4375 130.086182 716451.875 136.086929 94227.671875 138.319839 15197.423828 144.089706 58939.660156 144.113007 8088341.5 144.131271 32837.105469 144.136551 49023.417969 145.144394 19824.029297 154.097351 336540.40625 154.158966 89398.914062 155.081436 69811.71875 156.174515 967607.0625 164.143845 29950.732422 171.185944 21496.210938 172.095917 16128.446289 172.107773 754579.75 172.123001 28285.611328 173.200989 26964.228516 181.169861 56129.539062 182.153748 56339.796875 188.126724 131346.9375 189.13443 200459.859375 196.181427 99824.40625 197.165314 15207.68457 198.196289 313511.6875 199.180252 1017845.8125 200.164215 381370.53125 215.222809 430434.15625 217.190598 172165.578125 223.192184 106914.09375 241.20224 75210.9375 242.185837 736239.5 259.139709 39712.199219 259.155518 126923.625 259.167084 101100.125 259.212494 17019354.0 259.257965 83845.625 259.26944 114883.8125 259.285889 36881.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344643 PEPMASS=202.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H19NO3/c1-3-4-7(2)11-6-8(12)5-9(11)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14) INCHIAUX=QROJMLSJHKIGOW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344643 SCANS=1616 50.535172 106320.273438 52.180779 29729.732422 57.038952 29503.246094 59.40012 25415.957031 67.385941 33551.660156 68.050201 1162717.375 68.053749 73809.726562 71.086227 944538.8125 72.081528 40419.230469 73.084877 39337.269531 83.060966 145546.921875 84.702301 30547.933594 86.049751 50764.128906 86.060577 10524917.0 90.138062 33038.707031 91.054642 266491.46875 92.553017 33276.9375 95.061256 46266.476562 110.071167 39426.710938 114.055183 885567.3125 114.102737 321357.9375 114.127892 732534.0 115.106407 239392.78125 115.123573 72337.132812 115.131248 991942.125 120.081421 63236.015625 130.050064 128509.585938 132.044739 184279.796875 132.049438 150322.625 132.06546 25039104.0 132.085938 165878.609375 142.158661 76614.28125 143.162354 448063.59375 144.080627 719128.1875 156.138199 1386597.875 161.079575 62533.941406 161.106018 36207.039062 185.106995 71704.710938 202.060852 47088.289062 202.143585 42393076.0 202.174545 177701.828125 202.182831 223320.828125 202.208603 182670.6875 202.236099 216842.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344644 PEPMASS=202.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H19NO3/c1-3-4-7(2)11-6-8(12)5-9(11)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14) INCHIAUX=QROJMLSJHKIGOW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344644 SCANS=1617 50.535309 11785.03418 68.050247 116775.320312 68.053741 8286.830078 71.08625 107620.0 76.544739 4767.254395 81.034058 7895.787109 86.049713 7087.465332 86.060623 1154333.25 86.096992 186515.65625 92.548538 6357.483398 92.553612 12681.928711 105.070259 19765.794922 114.055237 100973.164062 114.12796 463827.03125 115.124786 21070.5 115.131317 580556.5 122.096527 11437.097656 130.050003 11847.492188 132.044693 21523.087891 132.049713 12365.443359 132.065506 2817394.25 132.092148 11007.317383 132.101624 113294.328125 144.080688 1776401.375 144.104202 8294.357422 156.13826 152412.046875 156.174789 43117.453125 161.10733 58114.359375 174.113892 7811.125488 202.104141 28827.744141 202.14357 4832036.0 202.180618 171425.25 202.194717 7080.263184 202.217194 5601.453613 202.235428 156512.59375 203.546844 5969.161621 END IONS BEGIN IONS TITLE=CCMSLIB00016344645 PEPMASS=202.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H19NO3/c1-3-4-7(2)11-6-8(12)5-9(11)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14) INCHIAUX=QROJMLSJHKIGOW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344645 SCANS=1618 50.544369 66438.015625 56.050388 58747.3125 68.050163 87171.210938 71.086243 2516614.25 71.090218 126461.8125 77.448303 50169.019531 86.060593 952090.625 86.083107 95737.289062 86.086243 287246.125 86.096977 41327304.0 86.10537 165880.984375 86.107979 281586.21875 92.551773 114218.59375 105.070183 262989.3125 114.055107 61798.273438 114.128067 911659.3125 115.123672 54960.972656 115.131363 1068238.125 122.096367 165477.90625 132.065506 2412982.0 132.074036 75925.835938 132.081711 192742.921875 132.093796 321520.78125 132.101852 28972874.0 146.36821 76823.03125 156.139465 125509.289062 156.164001 95757.664062 156.174545 8617884.0 202.114655 69815.273438 202.117844 39821.128906 202.128189 121393.390625 202.143921 4913101.0 202.179901 35773640.0 202.234619 240940.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016344646 PEPMASS=224.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H19NO3/c1-3-4-7(2)11-6-8(12)5-9(11)10(13)14/h7-9,12H,3-6H2,1-2H3,(H,13,14) INCHIAUX=QROJMLSJHKIGOW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344646 SCANS=1619 55.104069 1982.567139 56.030491 2677.171631 61.022171 2050.225342 62.07325 2054.875977 65.170837 1968.331421 68.694092 1837.651611 68.887779 1910.370972 71.086304 5934.714355 83.060799 6931.317871 88.112572 59672.742188 91.054657 18525.349609 92.55085 5982.28125 95.060799 8736.837891 99.503571 2213.197998 100.112312 24320.427734 104.006706 2225.178467 109.065361 2845.292236 112.087173 14035.143555 113.963699 4823.912109 119.049362 23549.474609 121.064934 5802.918457 123.051079 2703.999023 131.974609 3252.134766 135.04364 3119.28125 136.047516 6601.772949 137.03833 3911.792236 137.042343 3554.912354 137.051239 20265.371094 137.059525 923242.125 139.396347 2500.943359 141.959305 2598.291748 142.158951 8754.233398 142.295807 2177.916992 154.047379 7167.773926 154.074997 3767.650146 154.086182 22279.625 156.138138 8903.746094 159.96904 8297.21582 160.109268 7315.930176 164.934021 2300.970947 166.240067 2235.81958 178.11998 31795.037109 182.164551 4424.509766 183.168518 15219.594727 196.130402 2876.488281 200.973053 2914.000732 207.137314 17323.738281 217.90213 2198.406982 224.079651 10965.555664 224.125595 1302702.875 224.163345 742150.8125 224.21051 72754.351562 224.235168 5082.279297 234.245895 2918.111816 END IONS BEGIN IONS TITLE=CCMSLIB00016344647 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C14H21NO4/c1-3-4-9(2)15-11(14(18)19)7-10-5-6-12(16)13(17)8-10/h5-6,8-9,11,15-17H,3-4,7H2,1-2H3,(H,18,19) INCHIAUX=OQPIARSDMHENEH-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344647 SCANS=1620 50.20261 39991.640625 50.80769 40767.910156 54.43372 33048.074219 65.039574 60175.90625 67.037323 66672.054688 71.086243 768343.6875 76.567596 47491.757812 76.589844 42921.363281 79.446671 43164.347656 87.587303 40650.355469 88.112663 438755.5625 91.054672 42318.4375 92.552368 115172.484375 93.033829 67612.359375 102.055122 47449.644531 107.049278 340959.71875 111.044083 356418.59375 111.832901 49215.296875 119.0495 60146.195312 123.044258 57490.644531 134.059799 120983.390625 135.033279 126149.671875 135.0439 4903315.5 137.059555 292187.84375 139.038757 9131698.0 144.101776 412791.875 152.045151 143839.609375 152.070404 25006770.0 153.055634 77124.367188 163.024612 84641.046875 163.038666 2640865.5 163.052673 52221.347656 181.016296 156714.953125 181.049225 21207450.0 198.075821 12373015.0 205.123108 84627.210938 209.11702 116160.476562 222.148438 4036823.0 251.127563 153294.796875 268.093719 196287.578125 268.107635 96118.132812 268.153778 26967334.0 268.213104 185439.78125 268.230133 73907.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016344648 PEPMASS=290.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C14H21NO4/c1-3-4-9(2)15-11(14(18)19)7-10-5-6-12(16)13(17)8-10/h5-6,8-9,11,15-17H,3-4,7H2,1-2H3,(H,18,19) INCHIAUX=OQPIARSDMHENEH-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344648 SCANS=1621 56.050228 6988.940918 57.81329 1777.223022 59.47044 2027.566284 64.38916 1740.63562 64.687332 2329.956787 64.80825 2217.508789 68.050117 8518.30957 71.08622 2306.287109 74.024483 2601.660156 74.060783 21768.160156 84.045097 2454.05127 86.060783 2576.480469 92.551353 6349.176758 101.023697 5947.486328 102.048393 3771.7771 102.055298 115454.9375 102.060997 2514.416016 112.050789 5553.587402 113.054047 2704.303223 114.055489 15094.634766 118.587898 2150.317871 120.057297 3905.088135 120.06559 60652.835938 123.907707 2100.937256 126.127731 18446.457031 132.065567 6423.120117 160.075562 6781.493164 161.07872 4605.154297 162.081696 4155.40332 166.083847 3918.442871 167.09166 3769.03833 172.132843 62043.550781 174.052826 2982.838135 174.073654 26894.042969 175.036362 4011.989746 178.088501 2566.589111 181.804749 2224.229736 184.060211 9172.65332 190.143829 12781.757812 202.068298 11721.477539 203.031448 7099.133301 220.058212 4576.672363 220.079987 78563.554688 244.152527 5644.353516 272.125092 4185.900391 273.088959 76463.53125 290.069336 4525.122559 290.135376 596810.0 290.160217 201640.34375 290.208344 4831.07666 290.245026 3379.970215 290.28006 10714.47168 END IONS BEGIN IONS TITLE=CCMSLIB00016344649 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-5-6-9(4)12-10(11(13)14)7-8(2)3/h8-10,12H,5-7H2,1-4H3,(H,13,14) INCHIAUX=BRFZDHQERMDRPW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344649 SCANS=1622 53.34325 92347.132812 64.583549 118794.023438 68.050133 161638.09375 71.086258 2452237.5 77.86956 114486.171875 79.056488 103203.773438 86.060654 765187.625 86.086166 218387.375 86.096977 37539816.0 86.107643 197145.203125 92.553482 225436.625 105.07019 306253.9375 114.127968 858499.875 115.131317 948452.25 117.295143 115688.71875 122.096497 274701.15625 132.065414 2166888.25 132.074539 174914.671875 132.101822 26349290.0 156.138947 139460.859375 156.174515 8639027.0 202.125214 222056.21875 202.144028 3648436.5 202.179886 32807186.0 202.231491 172526.390625 218.113281 165420.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344650 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-5-6-9(4)12-10(11(13)14)7-8(2)3/h8-10,12H,5-7H2,1-4H3,(H,13,14) INCHIAUX=BRFZDHQERMDRPW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344650 SCANS=1623 50.544441 29286.8125 56.372059 20319.839844 63.344608 19784.732422 68.050293 45378.636719 71.086258 776042.4375 81.034103 571168.5 86.060738 234451.984375 86.083107 33931.097656 86.086288 93217.992188 86.097023 12920024.0 86.1054 41241.796875 86.107986 88092.171875 86.117844 32362.568359 92.550568 46337.324219 109.91362 21547.414062 114.091629 107381.695312 114.127983 2837165.5 115.131332 3477680.0 132.065567 470402.75 132.074585 44005.550781 132.081665 49384.78125 132.101883 8667614.0 144.080719 1960879.5 144.092361 56773.164062 156.174622 2669351.25 161.107498 44346.128906 176.080444 26202.806641 202.128204 36693.820312 202.144363 856470.375 202.179977 10675161.0 202.220581 43852.257812 202.235016 832436.625 211.357315 23982.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016344651 PEPMASS=210.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C8H19NO3S/c1-4-5-8(2)9(3)6-7-13(10,11)12/h8H,4-7H2,1-3H3,(H,10,11,12) INCHIAUX=RTYOFLFZDKYVRZ-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344651 SCANS=1624 52.52808 36841.722656 55.190681 15765.286133 58.065948 225332.46875 71.086273 450845.03125 74.097023 17784.808594 92.552017 135593.671875 96.995689 86418.179688 99.957993 22685.345703 108.168327 19393.876953 122.027107 287049.5 134.287537 22308.611328 137.059814 240876.296875 140.008514 43753.738281 140.014786 138581.46875 140.01947 112789.96875 140.037476 20232232.0 140.055511 122816.640625 140.059952 139139.59375 140.066467 51989.359375 182.165192 88476.03125 189.104599 20244.072266 210.115585 10664735.0 210.194611 25429.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344652 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C11H21NO4/c1-5-6-7(2)12-10(11(14)15)8(3)16-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7?,8-,10+/m1/s1 INCHIAUX=BYRXLNKWIPAAEU-VWHDNNRLSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344652 SCANS=1625 51.02697 108962.59375 56.050339 8865357.0 56.05246 167481.96875 57.034431 317743.1875 57.058159 113636.789062 58.037701 144079.0 58.065868 169970.28125 71.08625 5325031.0 71.090202 210565.984375 74.024727 146984.015625 74.060768 5453219.0 76.221199 123699.265625 81.955994 118656.90625 84.040176 236109.5625 84.044907 2005899.25 85.028961 213247.140625 91.342934 119273.796875 98.06041 846009.125 102.021744 132421.234375 102.041183 881354.625 102.043991 447071.40625 102.055344 107998680.0 102.066513 699606.3125 102.069313 802743.9375 102.073387 267578.40625 102.085037 155805.65625 114.780327 119370.59375 116.070869 4396852.0 120.065681 20943908.0 126.054977 445819.03125 126.127708 3138231.5 128.143585 416345.46875 130.086105 236184.734375 139.736633 135304.09375 144.065445 20395462.0 144.077316 332637.15625 144.138184 1002651.9375 145.049408 3090072.0 154.113586 100725.28125 154.122421 3458694.0 162.019333 508844.21875 162.075897 16742735.0 172.102066 839580.625 172.108246 513484.21875 172.133011 99403704.0 172.157486 589887.0625 172.163727 704122.9375 172.172684 246052.8125 186.148712 6668769.5 186.462585 126049.960938 190.14357 5597554.5 193.280197 139818.234375 200.621307 160158.1875 214.143021 481314.1875 231.095703 118627.023438 232.097977 1250577.0 232.114853 314588.09375 232.154068 72594040.0 232.215637 200739.328125 242.18544 126315.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016344653 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C11H21NO4/c1-5-6-7(2)12-10(11(14)15)8(3)16-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7?,8-,10+/m1/s1 INCHIAUX=BYRXLNKWIPAAEU-VWHDNNRLSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344653 SCANS=1626 53.273331 22669.544922 56.050331 1007891.9375 57.034481 22339.541016 58.065979 512304.21875 59.06937 140784.40625 68.406258 28370.197266 71.08625 632182.125 74.06076 624990.125 76.284569 28239.845703 84.044922 304885.28125 88.112679 34380.179688 90.254082 26481.765625 91.50544 28084.701172 92.550087 58143.371094 92.555183 37139.21875 97.500504 32169.966797 97.508179 29106.972656 98.060593 111806.914062 100.11245 3535758.25 101.109863 111686.546875 101.115723 2319020.0 102.055313 13243018.0 102.06601 64550.589844 102.069412 107990.046875 104.792839 32823.011719 104.991409 30403.724609 107.210167 26898.091797 116.070824 526773.5 118.065369 86412.789062 119.068657 71711.570312 120.065643 2409220.5 120.078217 40804.203125 126.054932 47426.023438 126.127701 406593.5 132.080917 141822.171875 133.084061 248853.609375 141.364929 28290.550781 144.065506 2282387.75 144.080643 6481228.5 144.13829 125478.257812 145.05072 341425.5625 145.084137 12482517.0 154.122543 378105.625 158.19043 34810.699219 159.067596 82996.25 162.061798 37795.167969 162.075882 2161301.75 172.132965 12044635.0 172.163803 92326.15625 174.091141 4661916.5 181.363556 29675.697266 186.148712 779227.625 190.143478 700030.5 191.117508 87864.679688 210.265656 27963.982422 214.142853 70446.164062 232.153809 8636819.0 232.188507 3145464.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344654 PEPMASS=254.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C11H21NO4/c1-5-6-7(2)12-10(11(14)15)8(3)16-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7?,8-,10+/m1/s1 INCHIAUX=BYRXLNKWIPAAEU-VWHDNNRLSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344654 SCANS=1627 58.06546 2057.579346 59.659481 1677.284912 79.452827 1954.702393 79.975777 1658.03064 79.9813 1635.814941 85.680283 1785.868408 92.550011 4226.458008 92.554993 2526.44165 102.055054 4287.594238 105.069939 9372.310547 128.143066 6065.412598 138.125153 33844.414062 143.812546 2113.552979 150.124573 3144.302246 156.136276 2417.188477 166.047455 15438.008789 166.120575 3509.418945 167.068344 2123.04834 168.13562 47483.722656 172.133057 18250.054688 178.085739 6214.066895 192.098816 12153.261719 192.135315 11266.37793 194.114975 272993.9375 205.495941 2219.101074 210.115463 6286.15332 221.140671 7479.405762 236.125336 403873.71875 254.080124 20569.802734 254.136154 76173.695312 254.191162 18799.285156 254.2845 5694.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016344655 PEPMASS=290.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO6/c1-3-4-9(2)14-10(13(18)19)7-8-20-12(17)6-5-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=YBCRFZUTRCGLAG-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344655 SCANS=1628 51.826962 1691.369141 53.866859 1913.963257 54.809719 1821.535767 55.390789 1959.782593 55.56163 1968.968018 56.050251 10479.685547 61.028 2129.018311 68.050247 5065.045898 71.086143 6097.642578 72.533363 3829.37085 74.024521 4611.171387 74.057098 3256.789551 74.060768 32224.740234 83.202797 2195.124268 92.550003 5070.220215 101.023643 11621.964844 102.048492 4368.833496 102.055321 165268.71875 102.060303 2611.689209 102.062431 4020.333496 114.055153 9448.883789 120.065689 80151.15625 125.945343 1926.529907 126.127708 27352.378906 132.065628 6550.078613 135.562332 2219.503174 160.075211 5939.513184 166.083603 5545.329102 167.092056 4895.614746 172.11795 3599.161377 172.121597 1926.061401 172.132858 87381.46875 174.052292 5226.680176 174.074203 16329.733398 175.035507 4927.020508 184.06041 8151.629395 190.143494 20748.113281 202.070312 13266.905273 203.030975 12614.758789 203.05069 1821.291992 203.148132 3141.924316 220.058426 5596.899902 220.080429 74909.921875 222.053421 2989.410889 222.149185 2590.19751 244.130783 6610.982422 262.14032 3118.478516 272.125092 6096.106934 273.063507 1649.575928 273.089142 75326.523438 273.119659 3224.002686 290.069458 7544.259766 290.135559 959603.5 290.160797 169842.546875 290.206421 7345.126465 290.244568 3507.780762 290.283203 7413.968262 308.145905 5273.150879 END IONS BEGIN IONS TITLE=CCMSLIB00016344656 PEPMASS=290.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO6/c1-3-4-9(2)14-10(13(18)19)7-8-20-12(17)6-5-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=YBCRFZUTRCGLAG-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344656 SCANS=1629 56.050339 59044.378906 71.086143 20285.121094 74.024269 17061.804688 74.060699 146333.96875 74.064041 1401.263794 77.619598 2117.968994 82.082672 2195.140381 84.045013 11387.552734 85.028763 2275.965576 92.552994 3973.973877 100.112419 3260.513916 101.023651 41642.015625 102.055283 766685.5625 105.070267 7140.302246 111.093086 2530.941162 119.034149 3732.723877 120.056259 2761.767578 120.065598 378894.96875 122.096207 4744.64502 126.054939 14688.628906 126.127708 140019.109375 136.8965 3107.262451 138.055023 6655.124512 144.101822 3617.524658 144.137894 5818.70459 168.068817 9160.660156 169.072281 4340.034668 172.132904 411450.6875 174.076126 16949.060547 184.060181 51285.914062 190.126221 4646.427734 190.143524 91939.992188 192.107544 2662.580811 202.070541 49396.15625 203.05426 8811.714844 203.086273 5629.203613 220.081177 289290.59375 232.095886 3518.912109 244.15419 9605.982422 290.092377 6502.180176 290.15921 1263587.25 290.246002 4758.511719 290.283783 11145.808594 308.485321 2546.231201 310.431549 3111.476318 END IONS BEGIN IONS TITLE=CCMSLIB00016344657 PEPMASS=290.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO6/c1-3-4-9(2)14-10(13(18)19)7-8-20-12(17)6-5-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=YBCRFZUTRCGLAG-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344657 SCANS=1630 56.05032 31747.669922 59.061169 4292.454102 65.066772 1877.870483 71.086357 9548.647461 72.539238 2771.191406 74.024406 8900.325195 74.060722 74365.617188 74.064873 5447.500488 74.809227 1936.939087 76.019089 2275.445068 84.044891 5901.668945 84.305412 2025.986084 85.028839 2414.050049 100.112427 12390.09668 101.023613 21458.755859 102.05529 391011.8125 105.070183 25575.660156 119.034172 2228.943359 120.058853 3206.870117 120.065613 193674.59375 122.096397 11082.02832 123.021629 2198.727051 126.003036 2064.418213 126.055077 6393.429688 126.127724 72613.953125 126.136993 3587.51416 130.065109 11812.073242 138.055054 4989.019043 144.080688 20251.136719 144.138596 5513.498047 161.106812 3630.246094 163.062851 7841.979004 172.13295 221279.21875 172.148132 5611.754395 174.075592 8384.857422 174.090927 5353.164062 175.094803 11556.165039 184.060089 32061.402344 190.14386 50792.984375 192.174576 105487.539062 193.178665 6310.927734 202.070358 28400.001953 203.054245 6695.158691 203.085709 3613.010986 220.081161 160438.9375 238.771713 3155.143555 242.245743 2633.48877 262.166992 8096.597168 290.092804 6029.584473 290.159302 733501.625 290.26532 4361.902832 290.28476 3818.715576 END IONS BEGIN IONS TITLE=CCMSLIB00016344658 PEPMASS=312.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO6/c1-3-4-9(2)14-10(13(18)19)7-8-20-12(17)6-5-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=YBCRFZUTRCGLAG-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344658 SCANS=1631 50.970089 1542.513306 51.821289 1627.781372 62.337849 1843.572876 63.290989 1945.749878 92.552917 10192.734375 105.070107 4324.577148 122.095573 2337.161377 126.127548 2381.430908 129.150208 2038.626099 141.01561 12851.164062 163.447235 2050.23999 166.120316 3630.673828 172.132919 10864.004883 174.148972 2496.531738 191.117599 4073.450684 193.178543 3762.261719 194.115128 49345.9375 197.041901 49671.058594 212.125443 16711.203125 225.037537 3580.692871 298.835083 2757.784912 312.141083 211220.546875 312.361053 21677.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016344659 PEPMASS=312.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO6/c1-3-4-9(2)14-10(13(18)19)7-8-20-12(17)6-5-11(15)16/h9-10,14H,3-8H2,1-2H3,(H,15,16)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=YBCRFZUTRCGLAG-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344659 SCANS=1632 55.051411 1711.118408 58.897171 2012.970459 86.15358 2205.928955 92.550903 3155.033203 95.011009 2247.478027 114.127808 6092.992676 128.143097 6553.752441 141.015656 21062.285156 142.338577 2038.29541 145.083496 2970.763428 159.079865 2214.820557 172.133179 12694.173828 174.090759 3670.547119 182.064056 3465.674072 194.114975 80313.0 197.041901 75329.914062 197.057648 1635.575195 199.180893 2081.271973 201.231781 10100.675781 211.591125 2204.977295 212.125336 21764.705078 224.052261 3866.760742 225.035904 5155.532715 242.062759 4280.150391 245.77478 2378.528564 266.11145 2384.160889 308.093384 2342.404297 312.140961 317208.25 312.268494 6441.507812 312.330963 2852.667236 312.360748 12055.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016344660 PEPMASS=192.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1ccccc1 INCHI=InChI=1S/C13H21N/c1-3-7-12(2)14-11-10-13-8-5-4-6-9-13/h4-6,8-9,12,14H,3,7,10-11H2,1-2H3 INCHIAUX=CTXDQRJTQRJKST-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344660 SCANS=1633 51.02393 569548.9375 54.377361 483707.84375 57.377029 535371.875 62.29834 678579.5 66.363617 637520.0 67.416023 716953.0 71.082474 1246893.125 71.086243 16249370.0 74.627663 695261.75 77.039307 1738072.625 79.055229 1054893.0 90.145737 647725.375 90.420952 614581.5625 92.548347 1348862.875 92.554169 1597760.875 100.112534 2156819.5 105.042671 939964.3125 105.055603 3845290.0 105.07019 544626368.0 105.085098 3284357.75 105.088852 1002018.1875 119.08577 1544156.125 120.080788 2639787.75 122.096512 124680504.0 133.101044 885711.375 146.096222 1923787.5 153.362595 682636.0 175.148117 12290799.0 192.138336 4767861.5 192.14534 3619342.0 192.17453 580824512.0 192.203445 2992437.75 192.210938 3770342.5 192.221161 1600423.75 194.892593 735624.1875 195.897781 712179.9375 212.754913 759025.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344661 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C15H22N2O/c1-3-4-11(2)16-8-7-12-10-17-15-6-5-13(18)9-14(12)15/h5-6,9-11,16-18H,3-4,7-8H2,1-2H3 INCHIAUX=YTIRXKLNPVFUAD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344661 SCANS=1634 58.065979 1392809.75 58.606289 39919.957031 65.002113 47864.804688 66.171318 40541.769531 71.086159 137306.109375 75.259048 54116.96875 86.096947 141004.140625 88.112602 84431.734375 92.549782 81950.039062 94.433449 51439.375 100.112473 13634510.0 110.776703 44087.546875 115.054581 174184.265625 117.057922 96285.359375 124.086929 385578.125 132.08075 631603.0625 133.064178 88617.46875 134.059921 669071.3125 139.048843 43381.097656 142.065445 94039.460938 146.061218 49135.464844 148.075592 2337285.25 148.087387 105393.070312 159.067551 66645.960938 160.039917 206760.1875 160.047791 493024.96875 160.054184 426511.3125 160.075531 71460200.0 160.103302 415823.0 162.091171 115378.632812 174.091049 1018204.0 247.180176 11713415.0 254.499298 51642.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016344662 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C15H22N2O/c1-3-4-11(2)16-8-7-12-10-17-15-6-5-13(18)9-14(12)15/h5-6,9-11,16-18H,3-4,7-8H2,1-2H3 INCHIAUX=YTIRXKLNPVFUAD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344662 SCANS=1635 58.065979 276917.9375 71.086281 31460.550781 86.461014 12281.544922 92.552177 26812.089844 100.112457 2605320.75 109.821571 15243.862305 115.054558 41407.363281 117.057518 22457.638672 124.08699 1057059.0 132.080841 120230.984375 133.064529 15245.376953 134.059875 122542.851562 145.717575 14228.321289 148.075684 385360.21875 148.086838 60603.722656 160.047806 95666.796875 160.054382 97784.257812 160.065109 206133.953125 160.075516 13978844.0 160.103271 75638.53125 165.113602 40437.828125 168.12883 15359.726562 189.1138 28002.007812 203.271332 13402.202148 206.140305 27431.472656 247.180328 2141491.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344663 PEPMASS=196.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C7H17NO3S/c1-3-4-7(2)8-5-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11) INCHIAUX=NSBYFTYINSXIHD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344663 SCANS=1636 57.485661 18500.759766 66.023956 14499.047852 66.027382 18646.236328 71.086227 778557.375 78.623222 17011.734375 83.060928 20667.664062 87.756241 17643.851562 92.55085 75245.695312 99.432922 17433.056641 108.011597 1423151.75 114.128464 28438.832031 126.002609 115249.695312 126.02195 19103356.0 126.03701 86698.515625 126.041283 103904.203125 137.059464 22989.679688 159.06778 25775.111328 167.049316 17792.398438 196.062286 52877.417969 196.099945 6469985.0 196.136856 30023.392578 196.161591 17872.980469 196.180069 140211.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344664 PEPMASS=218.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C7H17NO3S/c1-3-4-7(2)8-5-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11) INCHIAUX=NSBYFTYINSXIHD-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344664 SCANS=1637 51.73999 3146.445312 54.519711 4058.874023 71.086159 22142.189453 84.044724 11545.174805 89.40696 3441.947266 92.551758 9268.950195 102.055168 15942.145508 104.855057 4076.201416 105.06987 4608.205566 114.128304 12005.227539 115.054443 19387.173828 117.057533 7614.059082 120.044456 84710.898438 121.064636 12817.043945 126.128212 4124.25 130.050079 32662.714844 130.086121 15317.1875 130.977402 32140.269531 131.052963 5593.367188 132.080734 47148.230469 133.064651 10096.901367 136.110336 5479.858887 142.065643 4843.814941 146.727997 5089.930176 148.003723 763378.875 148.039062 1074419.875 148.05867 20493.789062 148.071594 6128.564453 148.096268 16648.412109 152.547684 4287.450684 155.079071 4534.526855 159.066833 9849.780273 160.024292 8798.738281 160.047653 43054.152344 160.053879 31883.369141 160.075455 6616522.0 160.097458 39601.3125 160.103027 49075.558594 160.110657 13746.072266 160.134064 7845.035645 162.054352 4946.988281 166.014252 5915.306152 166.075241 5129.438965 172.133026 20032.623047 176.070404 30869.130859 176.991913 6477.850586 177.086273 8558.492188 177.10202 231460.984375 180.091141 4361.310059 183.31723 4561.606934 201.110825 6676.142578 205.888016 4408.714355 218.037537 14466.000977 218.048035 10616.152344 218.081955 2036422.0 218.117081 706958.125 218.137833 51556.082031 218.15416 8589.125 218.174316 7991.541992 218.190506 6206.817383 236.091888 11747.194336 END IONS BEGIN IONS TITLE=CCMSLIB00016344665 PEPMASS=231.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H22N2/c1-3-6-12(2)16-10-9-13-11-17-15-8-5-4-7-14(13)15/h4-5,7-8,11-12,16-17H,3,6,9-10H2,1-2H3 INCHIAUX=VSLKBHNTWHZRIF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344665 SCANS=1638 54.253151 23944.267578 58.06596 690637.5625 71.086159 70736.546875 73.878609 25359.582031 77.256493 26369.242188 92.552856 50496.628906 95.996964 28665.615234 100.112427 7697886.5 117.069847 68839.34375 118.065086 163678.328125 125.962898 26079.222656 132.080643 531738.3125 143.072388 63334.039062 144.057098 204440.328125 144.062164 123724.296875 144.080627 24378574.0 144.09964 113803.617188 144.104141 161930.9375 191.185303 32155.574219 214.043167 28973.501953 231.16066 47920.804688 231.185196 3928685.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344666 PEPMASS=231.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H22N2/c1-3-6-12(2)16-10-9-13-11-17-15-8-5-4-7-14(13)15/h4-5,7-8,11-12,16-17H,3,6,9-10H2,1-2H3 INCHIAUX=VSLKBHNTWHZRIF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344666 SCANS=1639 53.820339 30695.578125 58.06596 1459817.5 61.902 39840.714844 69.703506 33246.890625 71.086182 149379.484375 88.112419 69456.164062 92.553848 139427.21875 100.098717 123487.367188 100.112419 16191504.0 105.070023 249143.8125 114.127907 67430.296875 115.054649 45073.5625 117.069893 130169.195312 118.065231 410969.53125 123.788467 40757.199219 127.086678 74901.992188 129.107101 37751.886719 132.080673 1022306.625 143.07309 137131.78125 144.050232 89311.03125 144.056961 363642.96875 144.061752 237084.140625 144.080612 47452556.0 144.09935 319417.34375 144.104187 339674.625 144.110733 138684.03125 144.11763 66021.0 181.964294 44819.535156 231.151352 801820.375 231.185135 8048689.5 232.343796 36744.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016344667 PEPMASS=231.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H22N2/c1-3-6-12(2)16-10-9-13-11-17-15-8-5-4-7-14(13)15/h4-5,7-8,11-12,16-17H,3,6,9-10H2,1-2H3 INCHIAUX=VSLKBHNTWHZRIF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:4749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344667 SCANS=1640 58.06591 5230.978516 58.14019 1484.344849 92.549316 4243.963867 92.554947 4090.758301 97.621979 1620.055542 98.290604 1725.43103 100.112473 31383.451172 113.375687 1784.640015 115.032738 13692.548828 125.59967 2132.531006 129.087601 2283.608398 132.080521 4071.057617 144.068924 3299.605713 144.080658 131783.5625 145.104095 1891.196411 161.037598 18134.392578 165.963196 2053.59082 174.09108 3772.859375 188.107056 2825.786133 214.122589 8494.750977 231.115784 5152.145996 231.212219 2233.231689 231.250366 2894.540283 END IONS BEGIN IONS TITLE=CCMSLIB00016344668 PEPMASS=208.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C13H21NO/c1-3-4-11(2)14-10-9-12-5-7-13(15)8-6-12/h5-8,11,14-15H,3-4,9-10H2,1-2H3 INCHIAUX=MNDGOWVUOHYZLS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344668 SCANS=1641 62.167931 5312.612793 70.562469 4715.758301 71.086258 18359.744141 71.150261 5282.590332 84.205742 5462.642578 88.11264 121083.492188 91.054764 8615.382812 92.033539 8378.936523 92.532623 4952.435547 92.551392 21028.998047 93.070442 35001.800781 95.049438 5605.92334 103.054947 10584.55957 105.07016 16066.798828 115.657997 5415.356934 121.046837 17720.050781 121.050957 16131.603516 121.064919 2657395.25 121.083023 15129.399414 126.248711 5182.206055 138.091431 33894.570312 162.128357 10218.477539 180.150192 5989.220215 191.142914 24882.892578 208.116776 12362.996094 208.136932 17086.138672 208.169357 1229137.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344669 PEPMASS=208.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C13H21NO/c1-3-4-11(2)14-10-9-12-5-7-13(15)8-6-12/h5-8,11,14-15H,3-4,9-10H2,1-2H3 INCHIAUX=MNDGOWVUOHYZLS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch2_P2_E7.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344669 SCANS=1642 52.04179 76994.585938 58.065491 59382.445312 62.201859 56989.96875 62.950871 56934.554688 63.181221 68337.078125 71.086151 531258.5625 77.03952 119441.84375 78.943802 59482.460938 79.068024 99260.023438 88.112602 3528199.25 90.03759 278344.625 91.054489 331542.875 92.033577 1493239.375 92.55085 190637.96875 93.070389 915484.9375 95.049492 111583.335938 103.054604 525741.875 104.106087 73761.1875 105.070259 169173.59375 109.81633 64585.65625 111.484337 63926.523438 120.028297 493118.75 120.05722 62574.660156 120.081001 75805.46875 121.026627 104919.242188 121.035957 107198.835938 121.042023 126659.390625 121.046547 610855.8125 121.050941 347559.6875 121.064903 82864176.0 121.083008 529716.5 135.043991 325055.90625 136.076157 101937.679688 138.038269 1009452.375 138.091324 1272876.75 152.070526 77760.25 162.111298 159811.40625 191.142975 592432.5625 208.116287 1295872.75 208.169357 36950028.0 208.21022 260683.8125 217.423843 70924.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344670 PEPMASS=318.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)c2ccccc2)cc(OC)c1O INCHI=InChI=1S/C17H19NO5/c1-22-13-8-11(9-14(23-2)16(13)19)10-18-15(17(20)21)12-6-4-3-5-7-12/h3-9,15,18-19H,10H2,1-2H3,(H,20,21) INCHIAUX=RQPJWOMNPRRSPY-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344670 SCANS=1643 53.137218 180736.171875 54.21423 137375.953125 62.89193 162755.703125 71.536743 164850.84375 78.649559 147167.609375 86.387444 178766.015625 92.547943 169000.265625 92.55304 561941.0 98.066597 163807.796875 118.065437 3826475.0 131.049316 221812.796875 135.044418 221802.078125 140.640594 148284.390625 146.059998 11600784.0 147.044022 1821782.75 152.070602 2316293.75 162.055115 263495.75 164.070496 19334494.0 164.084839 366987.71875 167.070236 10088572.0 167.08168 196188.203125 182.081223 453479.34375 191.070557 270722.34375 195.080902 365097.125 213.092148 226796.203125 223.075409 702172.125 226.062027 189976.796875 237.054535 338681.5 241.086044 1807377.625 251.070557 343673.59375 254.058594 264424.1875 255.101837 275284.8125 269.080688 3424292.25 270.088623 294667.34375 283.095612 462501.90625 286.082611 452749.34375 301.106873 4955028.0 318.095673 224057.421875 318.133362 5956946.5 318.313843 174726.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344671 PEPMASS=318.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)c2ccccc2)cc(OC)c1O INCHI=InChI=1S/C17H19NO5/c1-22-13-8-11(9-14(23-2)16(13)19)10-18-15(17(20)21)12-6-4-3-5-7-12/h3-9,15,18-19H,10H2,1-2H3,(H,20,21) INCHIAUX=RQPJWOMNPRRSPY-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344671 SCANS=1644 53.542599 87279.835938 61.393761 78079.117188 68.531342 90933.515625 72.546738 86107.335938 73.624474 92465.601562 78.047073 219357.09375 79.054993 123904.914062 92.553757 111008.375 92.810463 99362.5625 101.148048 96448.703125 106.04129 133172.5625 106.065781 281787.5625 107.049187 290243.875 123.044258 693992.6875 124.051773 251629.8125 135.044022 3643406.75 135.051544 65988.601562 135.054611 116829.328125 137.060043 104109.421875 143.105682 95544.921875 146.060089 194886.796875 152.046677 291290.0625 152.07048 2857165.75 159.528137 94605.570312 164.070465 186107.75 167.040726 537287.1875 167.070145 89803416.0 167.099945 579854.875 173.439209 106292.664062 180.804047 100347.296875 213.51236 109985.078125 279.356262 104780.78125 318.12973 109481.304688 322.17337 101685.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016344672 PEPMASS=393.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H20N2O8/c1-27-15-7-11(8-16(28-2)17(15)22)9-19-12(18(23)24)5-10-3-4-14(21)13(6-10)20(25)26/h3-4,6-8,12,19,21-22H,5,9H2,1-2H3,(H,23,24)/t12-/m0/s1 INCHIAUX=IHNHCCLJPOAHCD-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344672 SCANS=1645 51.336929 3747.150146 55.992989 4679.404297 58.947849 4974.626465 78.046623 5113.533691 79.039268 4646.566406 85.03096 4883.975098 90.405838 4896.319824 92.553543 20600.824219 103.883293 4628.501953 114.196487 5301.268066 123.044006 23973.658203 124.052277 9457.942383 151.038666 4927.674805 152.046814 11326.231445 155.604126 4880.912109 167.03273 8675.966797 167.04129 19252.501953 167.07016 3392795.0 167.100159 23532.300781 189.050858 9017.101562 190.05574 7910.802734 206.054321 9435.158203 209.042221 46461.578125 220.070221 17623.404297 226.107727 5914.401367 250.087738 4626.604004 318.102264 7377.310547 333.126709 11852.160156 376.25769 13160.662109 393.114319 18097.587891 393.212402 73965.304688 393.321564 6157.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016344673 PEPMASS=393.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H20N2O8/c1-27-15-7-11(8-16(28-2)17(15)22)9-19-12(18(23)24)5-10-3-4-14(21)13(6-10)20(25)26/h3-4,6-8,12,19,21-22H,5,9H2,1-2H3,(H,23,24)/t12-/m0/s1 INCHIAUX=IHNHCCLJPOAHCD-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344673 SCANS=1646 58.083561 137854.6875 59.578812 135411.859375 77.505821 138665.140625 77.728737 153647.96875 78.046944 397199.3125 79.05513 155310.34375 90.342377 197879.59375 92.552818 259271.15625 95.049461 199828.0625 99.806488 158756.359375 106.041656 254634.203125 123.044083 1725944.125 124.051773 585156.25 129.320602 179133.109375 134.036011 231006.515625 136.647873 200645.75 137.059784 221627.0 145.631226 160922.390625 151.038208 333083.96875 152.046555 953819.3125 163.586487 179259.671875 167.040878 1221293.25 167.070206 203212480.0 167.099976 1362257.625 168.109344 162105.15625 169.586945 183482.203125 181.060867 405372.625 226.373352 178255.40625 239.838898 180095.953125 264.202118 159629.1875 335.190155 148928.953125 346.419281 161485.40625 356.108002 150447.9375 398.44989 210991.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016344674 PEPMASS=357.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3cc(OC)c(O)c(OC)c3)c2c1 INCHI=InChI=1S/C20H24N2O4/c1-24-15-4-5-17-16(10-15)14(12-22-17)6-7-21-11-13-8-18(25-2)20(23)19(9-13)26-3/h4-5,8-10,12,21-23H,6-7,11H2,1-3H3 INCHIAUX=QYVYDPSODQJRHP-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344674 SCANS=1647 57.761139 17357.708984 64.919083 20779.019531 65.249863 16471.099609 65.428818 18224.855469 68.411163 18505.71875 74.792763 16450.830078 78.025513 17161.568359 92.550278 40816.320312 100.866676 18144.871094 106.042 22088.8125 107.049759 32490.970703 123.044563 65765.84375 152.046738 55949.03125 159.068146 66287.179688 159.705765 21059.271484 161.059525 25715.705078 167.040741 88147.695312 167.070145 14855564.0 167.093079 63529.640625 167.100037 101530.882812 174.091187 9504056.0 174.122131 54643.5625 186.091064 229981.953125 191.100037 34493.191406 191.117752 1054548.25 191.130814 24012.599609 193.085968 45381.285156 208.699066 19093.511719 245.680191 23485.035156 256.252777 23620.460938 316.190308 24769.183594 325.130188 39621.773438 340.111786 32087.798828 340.15387 1068634.125 340.189178 18959.113281 357.181854 28147.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016344675 PEPMASS=357.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3cc(OC)c(O)c(OC)c3)c2c1 INCHI=InChI=1S/C20H24N2O4/c1-24-15-4-5-17-16(10-15)14(12-22-17)6-7-21-11-13-8-18(25-2)20(23)19(9-13)26-3/h4-5,8-10,12,21-23H,6-7,11H2,1-3H3 INCHIAUX=QYVYDPSODQJRHP-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344675 SCANS=1648 52.91497 60125.71875 60.603519 65446.082031 64.585159 71411.453125 79.162277 72538.054688 83.607353 71632.0625 85.307442 83457.546875 92.548973 90277.835938 92.554153 109532.351562 107.049751 81093.53125 123.044434 215223.640625 124.052223 117574.390625 159.068802 155681.703125 162.090256 129991.414062 167.041397 238497.203125 167.07019 40328164.0 174.091232 25893242.0 181.086105 136597.09375 186.091156 784637.1875 191.117828 3417383.75 230.222382 85406.21875 236.130737 371731.09375 325.129333 138997.59375 340.112305 170944.515625 340.153931 3551154.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344676 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3cc(OC)c(O)c(OC)c3)c2c1 INCHI=InChI=1S/C20H24N2O4/c1-24-15-4-5-17-16(10-15)14(12-22-17)6-7-21-11-13-8-18(25-2)20(23)19(9-13)26-3/h4-5,8-10,12,21-23H,6-7,11H2,1-3H3 INCHIAUX=QYVYDPSODQJRHP-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:5414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344676 SCANS=1649 50.69416 3678.09082 58.684299 3563.181885 63.356022 3986.744873 66.773727 3598.381348 72.746407 3952.860596 89.902328 4055.451416 92.549561 11080.947266 92.555641 8702.542969 112.423599 4176.189453 148.291946 4746.335938 166.373688 4077.828613 167.07019 434037.40625 174.079285 6226.520508 174.091217 277650.625 183.019684 4257.563477 191.080826 5763.302246 191.117813 90795.03125 226.251694 8419.931641 340.116089 8330.761719 340.153839 70225.21875 358.042297 5303.185059 END IONS BEGIN IONS TITLE=CCMSLIB00016344677 PEPMASS=297.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCCN)cc(OC)c1O INCHI=InChI=1S/C14H24N4O3/c1-20-11-7-10(8-12(21-2)13(11)19)9-18-14(16)17-6-4-3-5-15/h7-8,19H,3-6,9,15H2,1-2H3,(H3,16,17,18) INCHIAUX=IJOFDKFRPZCAPN-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344677 SCANS=1650 53.025341 22762.076172 53.5214 21140.912109 60.05648 181185.140625 61.225262 22475.441406 72.081528 523568.46875 92.548721 25632.417969 92.553612 79891.5625 97.076523 44719.519531 114.10289 1445623.75 131.129181 4827995.5 167.041061 41343.128906 167.070206 8452550.0 174.091095 58387.707031 238.144562 58889.78125 241.796417 28466.441406 297.191833 2052982.25 297.226776 55857.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016344678 PEPMASS=319.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCCN)cc(OC)c1O INCHI=InChI=1S/C14H24N4O3/c1-20-11-7-10(8-12(21-2)13(11)19)9-18-14(16)17-6-4-3-5-15/h7-8,19H,3-6,9,15H2,1-2H3,(H3,16,17,18) INCHIAUX=IJOFDKFRPZCAPN-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344678 SCANS=1651 51.571609 3925.793945 63.441319 3988.785645 75.276443 3976.434082 92.552361 4404.084473 99.219772 4092.328369 106.050392 3860.079834 111.089363 10006.266602 130.451935 4931.471191 153.111023 234120.390625 170.969681 14111.483398 184.001358 25123.898438 189.052124 394177.1875 207.062103 8828.316406 221.911179 4809.482422 319.174072 14323.863281 319.221039 4256.313477 319.317688 6324.177246 END IONS BEGIN IONS TITLE=CCMSLIB00016344679 PEPMASS=297.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(=N)N)cc(OC)c1O INCHI=InChI=1S/C14H24N4O3/c1-20-11-7-10(8-12(21-2)13(11)19)9-17-5-3-4-6-18-14(15)16/h7-8,17,19H,3-6,9H2,1-2H3,(H4,15,16,18) INCHIAUX=BDBGPFPDAHZGRL-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344679 SCANS=1652 53.025341 22762.076172 53.5214 21140.912109 60.05648 181185.140625 61.225262 22475.441406 72.081528 523568.46875 92.548721 25632.417969 92.553612 79891.5625 97.076523 44719.519531 114.10289 1445623.75 131.129181 4827995.5 167.041061 41343.128906 167.070206 8452550.0 174.091095 58387.707031 238.144562 58889.78125 241.796417 28466.441406 297.191833 2052982.25 297.226776 55857.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016344680 PEPMASS=319.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(=N)N)cc(OC)c1O INCHI=InChI=1S/C14H24N4O3/c1-20-11-7-10(8-12(21-2)13(11)19)9-17-5-3-4-6-18-14(15)16/h7-8,17,19H,3-6,9H2,1-2H3,(H4,15,16,18) INCHIAUX=BDBGPFPDAHZGRL-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344680 SCANS=1653 51.571609 3925.793945 63.441319 3988.785645 75.276443 3976.434082 92.552361 4404.084473 99.219772 4092.328369 106.050392 3860.079834 111.089363 10006.266602 130.451935 4931.471191 153.111023 234120.390625 170.969681 14111.483398 184.001358 25123.898438 189.052124 394177.1875 207.062103 8828.316406 221.911179 4809.482422 319.174072 14323.863281 319.221039 4256.313477 319.317688 6324.177246 END IONS BEGIN IONS TITLE=CCMSLIB00016344681 PEPMASS=343.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NOCC[C@H](N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N4O6/c1-22-10-5-8(6-11(23-2)12(10)19)7-17-14(16)18-24-4-3-9(15)13(20)21/h5-6,9,19H,3-4,7,15H2,1-2H3,(H,20,21)(H3,16,17,18)/t9-/m0/s1 INCHIAUX=WSLYBYWGVAUXIN-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344681 SCANS=1654 58.928379 4037.219482 63.615921 4451.571777 90.774673 4526.885742 92.549187 6001.688965 93.374046 4924.175781 127.813583 4139.966797 144.080658 47307.292969 160.075745 25734.386719 167.070145 89700.15625 177.098999 43524.136719 212.236954 53668.78125 267.379395 5055.978027 343.242889 6711.973145 343.310608 43720.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016344682 PEPMASS=365.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NOCC[C@H](N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N4O6/c1-22-10-5-8(6-11(23-2)12(10)19)7-17-14(16)18-24-4-3-9(15)13(20)21/h5-6,9,19H,3-4,7,15H2,1-2H3,(H,20,21)(H3,16,17,18)/t9-/m0/s1 INCHIAUX=WSLYBYWGVAUXIN-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344682 SCANS=1655 62.134541 11160.557617 77.080528 10865.709961 84.97998 11834.644531 85.264877 11668.361328 87.188309 11580.15332 90.97731 25303.572266 92.551826 67883.945312 92.980797 12029.482422 98.032997 94410.226562 110.021217 32960.257812 112.661613 12758.428711 124.036873 66187.773438 134.032333 63491.96875 139.047913 134531.34375 140.031754 308453.96875 152.043091 85712.835938 158.964325 15319.271484 164.043442 18261.019531 167.070236 1892637.375 167.085342 13013.915039 168.073334 29771.316406 176.035339 43778.195312 181.069427 413503.0625 182.053604 1033686.125 189.052155 3409452.25 190.060699 18435.570312 196.034561 20135.382812 199.042542 29233.373047 199.080093 5279404.0 207.062317 52141.34375 215.623093 15374.442383 230.250839 15558.499023 290.099182 19490.919922 305.109589 33438.007812 365.142944 488811.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344683 PEPMASS=343.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCONC(=N)N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N4O6/c1-22-10-5-8(6-11(23-2)12(10)19)7-17-9(13(20)21)3-4-24-18-14(15)16/h5-6,9,17,19H,3-4,7H2,1-2H3,(H,20,21)(H4,15,16,18)/t9-/m0/s1 INCHIAUX=LOZCDIPYSQKSIJ-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:2106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344683 SCANS=1656 58.928379 4037.219482 63.615921 4451.571777 90.774673 4526.885742 92.549187 6001.688965 93.374046 4924.175781 127.813583 4139.966797 144.080658 47307.292969 160.075745 25734.386719 167.070145 89700.15625 177.098999 43524.136719 212.236954 53668.78125 267.379395 5055.978027 343.242889 6711.973145 343.310608 43720.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016344684 PEPMASS=365.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCONC(=N)N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H22N4O6/c1-22-10-5-8(6-11(23-2)12(10)19)7-17-9(13(20)21)3-4-24-18-14(15)16/h5-6,9,17,19H,3-4,7H2,1-2H3,(H,20,21)(H4,15,16,18)/t9-/m0/s1 INCHIAUX=LOZCDIPYSQKSIJ-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344684 SCANS=1657 62.134541 11160.557617 77.080528 10865.709961 84.97998 11834.644531 85.264877 11668.361328 87.188309 11580.15332 90.97731 25303.572266 92.551826 67883.945312 92.980797 12029.482422 98.032997 94410.226562 110.021217 32960.257812 112.661613 12758.428711 124.036873 66187.773438 134.032333 63491.96875 139.047913 134531.34375 140.031754 308453.96875 152.043091 85712.835938 158.964325 15319.271484 164.043442 18261.019531 167.070236 1892637.375 167.085342 13013.915039 168.073334 29771.316406 176.035339 43778.195312 181.069427 413503.0625 182.053604 1033686.125 189.052155 3409452.25 190.060699 18435.570312 196.034561 20135.382812 199.042542 29233.373047 199.080093 5279404.0 207.062317 52141.34375 215.623093 15374.442383 230.250839 15558.499023 290.099182 19490.919922 305.109589 33438.007812 365.142944 488811.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344685 PEPMASS=320.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccc(O)c(O)c2)cc(OC)c1O INCHI=InChI=1S/C17H21NO5/c1-22-15-8-12(9-16(23-2)17(15)21)10-18-6-5-11-3-4-13(19)14(20)7-11/h3-4,7-9,18-21H,5-6,10H2,1-2H3 INCHIAUX=IBBFTEIQPJWPCL-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344685 SCANS=1658 71.657631 237662.625 72.08284 268965.46875 78.047188 319995.78125 91.054993 1080697.625 92.551788 2310889.0 97.363617 252596.75 98.239777 303588.78125 106.041367 335671.21875 119.0495 886550.625 119.642937 271509.46875 122.036423 434855.625 123.044067 1242601.375 124.051987 622364.875 126.559029 272375.9375 137.059616 74460520.0 138.983597 282565.09375 152.046524 911789.1875 154.086136 54745136.0 167.040771 1990289.5 167.070175 314827264.0 167.093109 1385605.5 167.099686 1750540.25 174.032898 300437.375 175.456909 332431.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016344686 PEPMASS=270.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5/c1-18-10-6-9(7-11(19-2)13(10)17)8-14-5-3-4-12(15)16/h6-7,14,17H,3-5,8H2,1-2H3,(H,15,16) INCHIAUX=ZIZIFKCSDCESGD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344686 SCANS=1659 51.615089 12666.845703 62.161789 12189.737305 65.587273 15585.913086 67.133636 12964.264648 69.034187 37387.078125 69.970734 13464.400391 78.047333 21887.296875 86.060623 357925.0 87.044617 938173.4375 87.050011 25660.240234 92.551292 30033.695312 95.049713 20664.046875 97.720711 14184.253906 104.070999 5349355.0 104.085297 36553.570312 106.041687 32457.783203 122.03656 27482.117188 123.043861 166699.953125 124.051918 62536.914062 137.059448 23595.265625 149.055023 21083.283203 151.039337 20104.0 152.046753 106894.226562 167.006485 24510.982422 167.023651 50444.230469 167.032074 78240.007812 167.040833 248236.625 167.047012 228876.796875 167.070236 35202388.0 167.093323 153603.59375 167.09993 216181.8125 167.108337 88262.53125 167.125122 33927.242188 174.091812 24925.642578 181.398346 18456.90625 270.132874 34658.546875 286.96051 15783.966797 END IONS BEGIN IONS TITLE=CCMSLIB00016344687 PEPMASS=270.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5/c1-18-10-6-9(7-11(19-2)13(10)17)8-14-5-3-4-12(15)16/h6-7,14,17H,3-5,8H2,1-2H3,(H,15,16) INCHIAUX=ZIZIFKCSDCESGD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344687 SCANS=1660 56.223381 183110.34375 62.014629 201327.890625 69.034302 249502.96875 79.633667 222058.203125 86.060707 2520490.25 87.044647 6826326.0 92.549973 1473918.75 104.070976 35709372.0 106.041237 243268.5625 117.829437 207125.125 123.044502 1025018.5625 124.051727 437792.625 151.039062 293874.1875 152.04686 642537.0625 167.04071 1459356.875 167.070206 238274064.0 167.093155 1066360.75 167.099716 1554634.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344688 PEPMASS=292.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Syringaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5/c1-18-10-6-9(7-11(19-2)13(10)17)8-14-5-3-4-12(15)16/h6-7,14,17H,3-5,8H2,1-2H3,(H,15,16) INCHIAUX=ZIZIFKCSDCESGD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344688 SCANS=1661 56.279461 3591.46875 73.44754 3758.804443 75.47892 4390.929199 92.5504 34278.753906 95.606659 3860.990967 109.026016 4237.126465 109.402893 4039.887207 115.066093 4267.717285 126.052711 7860.984375 130.14119 4934.288574 167.070236 102444.664062 181.08667 5746.634277 189.034729 7493.095703 189.05217 242000.1875 250.816696 4420.52002 292.115509 5818.538574 292.226532 4809.552734 END IONS BEGIN IONS TITLE=CCMSLIB00016344689 PEPMASS=292.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Syringaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5/c1-18-10-6-9(7-11(19-2)13(10)17)8-14-5-3-4-12(15)16/h6-7,14,17H,3-5,8H2,1-2H3,(H,15,16) INCHIAUX=ZIZIFKCSDCESGD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344689 SCANS=1662 60.023918 41884.988281 67.335091 39861.496094 83.060837 66017.21875 83.102249 54558.574219 85.915169 45330.859375 88.334389 42468.035156 89.089211 43344.351562 92.551888 90557.890625 95.060364 67098.296875 109.026337 591516.6875 110.929413 44697.972656 112.087517 60896.054688 118.282539 60965.863281 123.043907 56555.714844 126.052498 681840.375 126.1026 1618210.75 126.657303 55333.054688 167.07016 14421068.0 174.02774 65856.367188 181.085648 2464405.0 189.016922 181166.28125 189.052063 28252390.0 189.079102 159261.671875 189.087631 188828.28125 206.078629 153653.8125 207.062897 551920.5 230.078308 164578.171875 260.139923 117369.5 274.105072 447260.28125 292.115021 1146987.625 292.164062 345925.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344690 PEPMASS=278.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]cn2)cc(OC)c1O INCHI=InChI=1S/C14H19N3O3/c1-19-12-5-10(6-13(20-2)14(12)18)7-15-4-3-11-8-16-9-17-11/h5-6,8-9,15,18H,3-4,7H2,1-2H3,(H,16,17) INCHIAUX=SSKSFAXHJXUDGF-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344690 SCANS=1663 50.6087 874778.25 52.781071 933126.25 53.280811 950781.5625 57.051182 882917.0625 64.09198 1035604.5625 83.060867 1820716.375 92.551033 5485193.5 95.060852 30364838.0 99.713127 1015002.875 112.08725 323099040.0 123.04451 2905908.5 128.266632 1114867.75 152.046661 1554037.375 156.983276 1009636.1875 167.015167 1442468.625 167.040817 4577770.0 167.070251 709689856.0 167.093018 3634792.25 167.099915 4472214.5 175.686752 1278941.375 188.400375 1155406.5 259.782623 1172316.625 260.138733 1300306.25 278.149841 20881378.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344691 PEPMASS=300.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]cn2)cc(OC)c1O INCHI=InChI=1S/C14H19N3O3/c1-19-12-5-10(6-13(20-2)14(12)18)7-15-4-3-11-8-16-9-17-11/h5-6,8-9,15,18H,3-4,7H2,1-2H3,(H,16,17) INCHIAUX=SSKSFAXHJXUDGF-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344691 SCANS=1664 65.286758 10857.949219 70.137253 11482.108398 82.104637 10680.048828 91.41758 13819.995117 92.552277 59960.210938 118.373253 13467.193359 132.485962 12800.115234 134.068863 3942085.25 134.089951 29522.078125 143.574799 14862.148438 145.14859 12595.487305 167.070038 152965.75 174.029358 17861.689453 189.017014 35849.871094 189.052124 4935157.0 196.034348 275177.03125 207.062561 72070.234375 299.153809 14145.581055 300.100586 20979.902344 300.131439 765502.6875 300.290833 24958.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016344692 PEPMASS=355.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCCCNC(=N)N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H26N4O5/c1-24-12-7-10(8-13(25-2)14(12)21)9-20-11(15(22)23)5-3-4-6-19-16(17)18/h7-8,11,20-21H,3-6,9H2,1-2H3,(H,22,23)(H4,17,18,19)/t11-/m0/s1 INCHIAUX=PNSUKJNRBGFTCB-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344692 SCANS=1665 50.83485 246123.34375 60.056431 697149.25 64.602371 249006.640625 72.878853 231292.171875 78.248901 221716.515625 84.08139 3049863.0 85.065201 289589.6875 86.096802 832976.5625 92.551933 1498660.25 111.092003 445456.53125 116.960457 273142.15625 126.102676 2597458.0 127.086853 653764.25 130.086273 6831507.5 130.095917 466820.5 138.477051 252044.703125 144.113083 28044720.0 144.121994 419322.4375 145.144608 372196.125 147.112839 726503.5625 152.046783 319323.0625 155.081467 391503.84375 167.070145 117665864.0 172.107864 13063744.0 172.123016 341316.0625 186.779648 305363.3125 188.12648 808548.5 189.098816 1345050.25 189.107407 855023.4375 189.134415 197028608.0 189.16954 1506738.0 189.17981 522634.8125 276.24295 294141.5 276.618317 276105.65625 355.197113 22872300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344693 PEPMASS=377.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCCCNC(=N)N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H26N4O5/c1-24-12-7-10(8-13(25-2)14(12)21)9-20-11(15(22)23)5-3-4-6-19-16(17)18/h7-8,11,20-21H,3-6,9H2,1-2H3,(H,22,23)(H4,17,18,19)/t11-/m0/s1 INCHIAUX=PNSUKJNRBGFTCB-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344693 SCANS=1666 54.781799 21529.416016 59.898289 18436.322266 80.561691 22046.564453 88.626663 20419.470703 90.97699 64853.011719 92.549301 33056.875 104.992462 43521.597656 146.580627 24565.230469 149.068573 89560.234375 150.052414 22131.972656 150.099762 60604.828125 151.084122 144445.015625 152.068253 276522.96875 158.963593 43635.382812 166.084045 17437.720703 166.094971 812006.4375 166.109116 43634.132812 167.07019 2392817.0 167.853134 28972.322266 169.094604 138304.8125 172.979568 72933.03125 175.095932 35852.007812 176.079361 1302105.375 176.094971 51699.878906 177.063126 184565.765625 189.052094 2453883.5 189.070679 28721.634766 193.105911 818549.25 194.08989 1009277.75 194.107864 46972.882812 207.062576 39559.59375 211.074295 123027.09375 211.116394 17842008.0 211.169495 37812.738281 307.947052 23801.384766 336.047394 48288.898438 377.177307 49018.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344694 PEPMASS=355.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC[C@H](N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H26N4O5/c1-24-12-7-10(8-13(25-2)14(12)21)9-20-16(18)19-6-4-3-5-11(17)15(22)23/h7-8,11,21H,3-6,9,17H2,1-2H3,(H,22,23)(H3,18,19,20)/t11-/m0/s1 INCHIAUX=YJSRGYFHJQQCBB-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344694 SCANS=1667 50.83485 246123.34375 60.056431 697149.25 64.602371 249006.640625 72.878853 231292.171875 78.248901 221716.515625 84.08139 3049863.0 85.065201 289589.6875 86.096802 832976.5625 92.551933 1498660.25 111.092003 445456.53125 116.960457 273142.15625 126.102676 2597458.0 127.086853 653764.25 130.086273 6831507.5 130.095917 466820.5 138.477051 252044.703125 144.113083 28044720.0 144.121994 419322.4375 145.144608 372196.125 147.112839 726503.5625 152.046783 319323.0625 155.081467 391503.84375 167.070145 117665864.0 172.107864 13063744.0 172.123016 341316.0625 186.779648 305363.3125 188.12648 808548.5 189.098816 1345050.25 189.107407 855023.4375 189.134415 197028608.0 189.16954 1506738.0 189.17981 522634.8125 276.24295 294141.5 276.618317 276105.65625 355.197113 22872300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344695 PEPMASS=377.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC[C@H](N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H26N4O5/c1-24-12-7-10(8-13(25-2)14(12)21)9-20-16(18)19-6-4-3-5-11(17)15(22)23/h7-8,11,21H,3-6,9,17H2,1-2H3,(H,22,23)(H3,18,19,20)/t11-/m0/s1 INCHIAUX=YJSRGYFHJQQCBB-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344695 SCANS=1668 54.781799 21529.416016 59.898289 18436.322266 80.561691 22046.564453 88.626663 20419.470703 90.97699 64853.011719 92.549301 33056.875 104.992462 43521.597656 146.580627 24565.230469 149.068573 89560.234375 150.052414 22131.972656 150.099762 60604.828125 151.084122 144445.015625 152.068253 276522.96875 158.963593 43635.382812 166.084045 17437.720703 166.094971 812006.4375 166.109116 43634.132812 167.07019 2392817.0 167.853134 28972.322266 169.094604 138304.8125 172.979568 72933.03125 175.095932 35852.007812 176.079361 1302105.375 176.094971 51699.878906 177.063126 184565.765625 189.052094 2453883.5 189.070679 28721.634766 193.105911 818549.25 194.08989 1009277.75 194.107864 46972.882812 207.062576 39559.59375 211.074295 123027.09375 211.116394 17842008.0 211.169495 37812.738281 307.947052 23801.384766 336.047394 48288.898438 377.177307 49018.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344696 PEPMASS=298.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CC(O)CC2C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO6/c1-20-11-3-8(4-12(21-2)13(11)17)6-15-7-9(16)5-10(15)14(18)19/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,18,19) INCHIAUX=CNLMDVVMFGTNDI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344696 SCANS=1669 54.579609 3716.681885 59.694149 4937.404785 68.050247 12151.839844 71.982841 5366.766602 85.019089 8754.238281 86.015358 7181.115234 86.060608 109441.585938 86.096687 7058.043945 90.97728 9305.8125 92.550636 23631.324219 95.088966 4589.753418 95.182457 4708.212402 104.992722 13409.651367 107.049828 7595.10498 110.133133 5442.798828 114.055183 12555.467773 123.043999 16092.926758 124.052162 6315.657227 132.065552 1494616.75 132.102219 13382.618164 148.034317 13054.057617 151.437332 4633.520508 152.046646 13908.429688 167.040741 26121.994141 167.070206 3977905.5 167.093109 16982.244141 167.099731 23210.009766 167.108536 11796.164062 172.979568 7852.461426 174.091095 15549.412109 175.094589 31906.482422 221.974777 7064.585449 END IONS BEGIN IONS TITLE=CCMSLIB00016344697 PEPMASS=320.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CC(O)CC2C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO6/c1-20-11-3-8(4-12(21-2)13(11)17)6-15-7-9(16)5-10(15)14(18)19/h3-4,9-10,16-17H,5-7H2,1-2H3,(H,18,19) INCHIAUX=CNLMDVVMFGTNDI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344697 SCANS=1670 54.772331 4093.851318 60.690529 4497.35498 71.982819 25093.101562 83.795952 4029.119385 85.019073 30007.054688 86.015457 65221.347656 90.977127 21690.566406 92.548363 7276.007324 92.554489 12218.760742 108.04216 11186.176758 123.044319 6339.553711 124.296181 5233.209961 137.059753 10889.417969 148.034286 39925.363281 152.031876 22883.875 154.047379 361930.3125 154.133881 7030.8125 167.070236 1644432.25 184.002472 5719.270508 189.017136 7494.166992 189.052139 1428158.625 191.068497 14280.161133 196.978973 4502.877441 205.558777 4893.334961 207.062317 19546.314453 208.893082 4979.755371 228.879135 5388.992676 230.077667 7726.412109 320.110168 1000155.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344698 PEPMASS=364.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO7/c1-25-15-7-11(8-16(26-2)17(15)22)9-19-12(18(23)24)5-10-3-4-13(20)14(21)6-10/h3-4,6-8,12,19-22H,5,9H2,1-2H3,(H,23,24) INCHIAUX=GZGHMCJTDKWXLK-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344698 SCANS=1671 54.50359 3947.520752 56.433441 4058.521729 62.19104 4386.043457 77.364326 4477.612793 88.521294 4179.58252 92.554237 14433.741211 94.879898 4055.342285 97.838547 4890.000488 103.263893 4997.09082 114.299767 4470.821777 135.04364 6615.119629 139.038849 13764.705078 151.096558 9284.303711 152.070496 48413.140625 167.070206 509604.21875 181.049301 40619.910156 198.075897 75886.328125 203.087173 10429.681641 363.100281 5783.077148 364.368195 14460.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016344699 PEPMASS=364.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO7/c1-25-15-7-11(8-16(26-2)17(15)22)9-19-12(18(23)24)5-10-3-4-13(20)14(21)6-10/h3-4,6-8,12,19-22H,5,9H2,1-2H3,(H,23,24) INCHIAUX=GZGHMCJTDKWXLK-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344699 SCANS=1672 57.209389 4710.70166 64.474037 5093.986328 66.747719 5549.52832 75.501266 4962.694336 78.047028 6283.876465 90.977097 38645.019531 91.980324 12988.147461 92.550407 28613.677734 107.049583 11948.890625 122.036118 6032.011719 123.044083 39938.601562 124.052002 12567.985352 134.068634 99137.664062 135.044037 76553.914062 135.072357 24262.03125 137.05957 12382.429688 139.038879 135985.875 152.048904 12140.416992 152.070557 658292.8125 158.963608 20112.443359 159.967499 12541.454102 163.038803 34994.121094 167.007416 9770.884766 167.040619 40707.898438 167.070221 6337371.5 167.093094 40926.398438 167.099564 32948.535156 168.073502 18464.359375 176.065262 15864.685547 181.049393 546452.125 189.052002 91697.6875 190.055679 90113.6875 197.092194 8685.446289 198.076019 1112260.5 227.954895 12726.411133 289.508301 6191.598145 300.1315 13352.580078 301.134491 131009.625 302.137115 6966.247559 364.366699 22584.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016344700 PEPMASS=386.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H21NO7/c1-25-15-7-11(8-16(26-2)17(15)22)9-19-12(18(23)24)5-10-3-4-13(20)14(21)6-10/h3-4,6-8,12,19-22H,5,9H2,1-2H3,(H,23,24) INCHIAUX=GZGHMCJTDKWXLK-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344700 SCANS=1673 53.08252 15237.227539 59.60799 16579.769531 63.66917 20116.783203 82.61512 15122.370117 89.619888 16096.128906 92.552322 100151.609375 108.793259 16861.212891 115.70079 17226.513672 123.044144 26717.212891 167.070236 5840173.0 174.052658 34163.398438 175.098251 48653.863281 176.522125 19278.603516 189.017105 53941.726562 189.05217 6383726.5 190.057678 19772.970703 206.07869 39749.117188 207.062515 110549.25 220.036087 37449.761719 220.05806 862492.75 220.080215 52606.582031 260.12793 99871.09375 267.275024 17637.818359 282.111664 36683.582031 304.155151 16827.080078 345.225372 67100.3125 386.120697 1359828.375 386.325256 22500.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016344701 PEPMASS=298.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(C)C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H23NO5/c1-9(2)5-11(15(18)19)16-8-10-6-12(20-3)14(17)13(7-10)21-4/h6-7,9,11,16-17H,5,8H2,1-4H3,(H,18,19) INCHIAUX=PNXZFBSYCZTREW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344701 SCANS=1674 52.975311 93548.328125 78.046753 154017.703125 86.097031 1317132.5 92.54911 240633.1875 92.55484 257858.734375 93.846817 108951.085938 115.499001 98853.976562 120.208313 124363.859375 123.044128 549320.5 124.051987 155880.03125 132.101974 2533511.25 142.416992 108074.921875 151.039429 137144.359375 152.046722 230214.390625 167.04068 431678.625 167.070206 73693304.0 167.093063 395935.75 167.09964 405505.375 181.314362 124464.070312 309.713562 122846.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344702 PEPMASS=328.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCS(=O)(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H19NO6S/c1-13(4-5-20(15,16)17)8-9-6-10(18-2)12(14)11(7-9)19-3/h6-7,14H,4-5,8H2,1-3H3,(H,15,16,17) INCHIAUX=BUJIXKUUDFLWSS-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344702 SCANS=1675 56.006962 17109.269531 64.904808 18347.556641 65.220863 17773.443359 77.351921 19788.353516 92.549377 81669.453125 92.555702 50691.722656 130.977203 34432.402344 139.386703 21653.089844 162.019379 11659433.0 162.04718 87737.570312 167.07016 4241945.5 168.073517 27411.597656 180.029678 71536.804688 189.052048 772476.875 285.185211 25045.480469 328.081726 443566.875 345.009521 26944.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016344703 PEPMASS=328.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)cc(OC)c1O INCHI=InChI=1S/C15H21NO7/c1-8(23-9(2)17)13(15(19)20)16-7-10-5-11(21-3)14(18)12(6-10)22-4/h5-6,8,13,16,18H,7H2,1-4H3,(H,19,20)/t8-,13+/m1/s1 INCHIAUX=ICBQDMSMQWUAFG-OQPBUACISA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344703 SCANS=1676 56.050251 902278.3125 58.202991 187966.28125 74.060623 434892.40625 75.239113 217787.390625 78.047127 485116.59375 78.310753 203213.921875 92.55349 341115.1875 92.719414 211266.359375 95.049568 291436.78125 102.048424 522508.96875 102.055344 14422831.0 102.060501 194114.671875 106.041496 421201.21875 113.519318 245259.609375 116.070808 460181.78125 120.065552 3253076.0 121.671463 191723.5 123.044296 2018738.0 124.051537 701238.375 144.054489 218684.625 144.065475 5103946.5 151.038712 627065.4375 152.046509 1163824.0 162.075928 17023292.0 162.090012 386154.46875 167.040878 1749306.875 167.070175 290333792.0 167.093033 1441702.625 167.099991 1902669.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344704 PEPMASS=350.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)cc(OC)c1O INCHI=InChI=1S/C15H21NO7/c1-8(23-9(2)17)13(15(19)20)16-7-10-5-11(21-3)14(18)12(6-10)22-4/h5-6,8,13,16,18H,7H2,1-4H3,(H,19,20)/t8-,13+/m1/s1 INCHIAUX=ICBQDMSMQWUAFG-OQPBUACISA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344704 SCANS=1677 53.152401 3520.500244 56.858559 3279.614502 56.877911 3668.799072 62.824429 3328.132568 67.329849 3717.305176 92.551727 30016.648438 113.184761 4347.852539 118.71463 4438.546387 136.04248 6855.133301 151.096283 13452.506836 156.568634 5231.185547 166.047333 53949.308594 167.070114 287381.90625 168.072083 4241.642578 172.105301 4988.703613 184.058167 9598.054688 189.052216 149093.84375 189.065918 3054.885742 204.475632 4244.199219 214.969437 16889.550781 216.967453 8314.947266 288.119904 33565.046875 332.110016 42192.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016344705 PEPMASS=386.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C17H23NO9/c1-25-12-7-10(8-13(26-2)16(12)22)9-18-11(17(23)24)5-6-27-15(21)4-3-14(19)20/h7-8,11,18,22H,3-6,9H2,1-2H3,(H,19,20)(H,23,24)/t11-/m0/s1 INCHIAUX=ZOACOGVGTSLKMC-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344705 SCANS=1678 55.019581 35648.058594 56.050419 193183.25 61.033539 33941.175781 74.024391 60200.855469 74.060783 468385.90625 80.984741 38689.652344 92.552689 51575.613281 101.023666 258781.9375 102.055382 4127002.75 106.041832 44087.523438 120.059097 37939.65625 120.065697 1720772.0 120.074387 76666.773438 123.044296 76187.90625 152.046936 54612.621094 167.041168 107754.132812 167.07019 18415822.0 167.099869 126412.921875 174.075699 119513.210938 175.098083 196045.375 184.060394 267414.34375 202.070923 339335.28125 220.08136 10387700.0 279.861023 43711.246094 286.036102 44580.671875 312.022034 108747.148438 316.362885 35318.324219 323.072388 44951.917969 327.045563 146677.859375 345.05658 255636.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016344706 PEPMASS=408.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C17H23NO9/c1-25-12-7-10(8-13(26-2)16(12)22)9-18-11(17(23)24)5-6-27-15(21)4-3-14(19)20/h7-8,11,18,22H,3-6,9H2,1-2H3,(H,19,20)(H,23,24)/t11-/m0/s1 INCHIAUX=ZOACOGVGTSLKMC-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344706 SCANS=1679 75.982597 12575.399414 81.08535 12803.117188 81.353317 11916.231445 92.551132 24120.625 123.066872 13526.013672 124.036613 39120.996094 132.262283 13108.147461 141.015457 38538.273438 142.047729 48282.585938 163.204987 16020.413086 167.070221 2446115.0 167.081284 36376.644531 168.073898 21577.730469 183.955811 17259.822266 189.052139 1656861.375 197.041885 295862.9375 206.042419 13255.986328 207.06282 34862.710938 218.077072 32007.234375 224.052887 513438.0 224.070663 12259.811523 225.037033 24912.660156 242.063202 4190769.25 290.099152 57004.132812 308.110596 35096.609375 312.021637 30537.162109 327.045074 71091.429688 345.055573 142279.0625 357.246399 15035.75 408.126282 452524.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344707 PEPMASS=288.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccccc2)cc(OC)c1O INCHI=InChI=1S/C17H21NO3/c1-20-15-10-14(11-16(21-2)17(15)19)12-18-9-8-13-6-4-3-5-7-13/h3-7,10-11,18-19H,8-9,12H2,1-2H3 INCHIAUX=QREOXHOHJGWIDU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344707 SCANS=1680 51.416142 235972.03125 59.393318 261194.578125 67.121674 254616.859375 70.157219 295759.375 78.047363 368399.65625 90.653038 269954.3125 91.493202 288011.15625 92.550453 408831.59375 105.070213 31807086.0 112.147179 318252.59375 115.075203 296135.1875 116.070824 471942.71875 116.183952 313989.59375 122.036903 485391.125 122.096527 43619992.0 123.044212 2240727.0 124.051826 698185.875 134.036362 371516.71875 151.039078 466295.40625 152.046753 919040.6875 167.014984 446085.59375 167.04068 2118895.75 167.070129 332683040.0 183.694229 355133.03125 256.227753 367778.625 258.649536 374857.59375 288.252808 878448.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344708 PEPMASS=288.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccccc2)cc(OC)c1O INCHI=InChI=1S/C17H21NO3/c1-20-15-10-14(11-16(21-2)17(15)19)12-18-9-8-13-6-4-3-5-7-13/h3-7,10-11,18-19H,8-9,12H2,1-2H3 INCHIAUX=QREOXHOHJGWIDU-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344708 SCANS=1681 50.35622 22620.017578 51.18906 23150.558594 52.049679 23755.867188 55.083851 24668.011719 56.43922 23552.783203 72.58931 26309.238281 73.304253 23666.886719 77.038841 25312.537109 86.834938 27979.416016 92.551651 38546.960938 105.070236 1784839.5 122.036613 30370.15625 122.096573 8420288.0 122.495193 28875.703125 123.044777 64698.21875 124.052307 36154.839844 124.065086 28480.353516 152.036911 34435.015625 167.040802 246131.609375 167.070175 36411664.0 167.093201 191491.640625 167.099838 214973.90625 167.11644 62951.144531 171.547043 33793.800781 186.317917 28830.119141 189.906891 29929.246094 271.188629 43080.488281 288.158722 241169.78125 288.246948 127504.65625 288.278809 36532.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016344709 PEPMASS=343.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccc(O)cc23)cc(OC)c1O INCHI=InChI=1S/C19H22N2O4/c1-24-17-7-12(8-18(25-2)19(17)23)10-20-6-5-13-11-21-16-4-3-14(22)9-15(13)16/h3-4,7-9,11,20-23H,5-6,10H2,1-2H3 INCHIAUX=ITLIQJCZVCFMRW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344709 SCANS=1682 68.070969 22343.953125 123.044197 49206.273438 152.047165 41284.320312 160.075607 7504955.5 167.041351 82205.703125 167.070221 13309303.0 168.073425 30875.996094 172.075851 162315.484375 177.102142 1634622.0 177.630234 27046.189453 303.446198 27344.023438 314.129639 78019.414062 326.138184 777511.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344710 PEPMASS=292.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS(=O)(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H17NO6S/c1-17-9-5-8(6-10(18-2)11(9)13)7-12-3-4-19(14,15)16/h5-6,12-13H,3-4,7H2,1-2H3,(H,14,15,16) INCHIAUX=RANXCVHZJAWRPI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344710 SCANS=1683 56.21587 4126.581055 61.386318 4640.529297 82.383492 4831.781738 83.061012 90529.40625 90.977226 13904.995117 92.551033 9803.28418 95.060707 38283.136719 109.027153 6053.586426 112.055733 5048.422852 112.087357 43774.191406 123.043861 45794.816406 124.052277 18719.568359 124.087448 14147.602539 126.022003 6168.207031 126.102692 1495508.5 147.6138 4821.730469 148.051926 5687.01416 149.058548 5821.586426 151.039276 8061.423828 152.047165 21309.017578 153.054672 44421.328125 167.040543 30726.511719 167.070206 5750615.0 167.099792 42595.769531 181.049988 19827.03125 181.085754 426158.4375 181.098816 4704.102539 186.793427 5902.59375 189.052094 300620.34375 189.066315 5368.695312 254.125183 14678.647461 260.139465 12048.337891 291.649628 6004.342285 292.126282 18829.908203 292.163269 319684.96875 292.223267 12023.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016344711 PEPMASS=314.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS(=O)(=O)O)cc(OC)c1O INCHI=InChI=1S/C11H17NO6S/c1-17-9-5-8(6-10(18-2)11(9)13)7-12-3-4-19(14,15)16/h5-6,12-13H,3-4,7H2,1-2H3,(H,14,15,16) INCHIAUX=RANXCVHZJAWRPI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344711 SCANS=1684 50.862801 11908.003906 51.568008 9156.001953 72.036163 11797.859375 92.55275 54108.519531 104.595596 12074.698242 123.043663 20220.646484 131.107239 11746.069336 148.003769 1828223.75 148.034958 23165.783203 148.096588 48216.109375 166.013626 14612.308594 167.07016 3113955.0 189.016769 25604.369141 189.052078 3636646.75 207.062347 55713.914062 230.078354 26906.046875 255.286484 26601.890625 268.299072 19893.050781 314.066467 31803.025391 314.271027 25475.580078 314.303802 17393.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016344712 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1O INCHI=InChI=1S/C19H22N2O3/c1-23-17-9-13(10-18(24-2)19(17)22)11-20-8-7-14-12-21-16-6-4-3-5-15(14)16/h3-6,9-10,12,20-22H,7-8,11H2,1-2H3 INCHIAUX=JXAXKCRNYQFDAI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344712 SCANS=1685 51.472599 6012.574219 58.98032 6944.387207 66.022507 6123.23291 68.127373 6568.730469 69.364677 7075.057129 81.5205 6746.769043 107.049072 9947.856445 112.087311 45547.394531 113.090652 28311.332031 119.679237 9170.866211 123.044342 30885.035156 124.051964 13866.526367 144.08075 2520722.0 152.047256 20122.330078 156.08075 33157.703125 161.107254 555105.25 161.126541 40413.707031 167.040894 35874.140625 167.070206 6489651.5 167.092972 35292.972656 167.099915 41271.359375 167.107254 11999.323242 168.074341 11983.144531 196.097916 10169.038086 205.868408 7231.486328 214.969696 94362.148438 215.973221 107100.109375 224.398529 7357.841797 234.31424 8156.739258 256.194305 8301.850586 269.418671 7759.928711 285.98645 8387.958984 310.143372 271521.96875 327.053589 17838.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016344713 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1O INCHI=InChI=1S/C19H22N2O3/c1-23-17-9-13(10-18(24-2)19(17)22)11-20-8-7-14-12-21-16-6-4-3-5-15(14)16/h3-6,9-10,12,20-22H,7-8,11H2,1-2H3 INCHIAUX=JXAXKCRNYQFDAI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344713 SCANS=1686 53.363251 11446.039062 53.3661 9475.136719 67.295242 11328.594727 74.736366 10854.974609 78.047081 12059.121094 92.547462 19688.701172 92.552727 46106.65625 95.592361 11673.248047 107.049828 29432.203125 114.103157 27906.21875 122.036133 17109.832031 123.044052 50210.667969 124.052002 15565.661133 137.059631 16976.041016 144.057205 43198.746094 144.080688 5352378.5 151.038849 17433.228516 152.046768 54950.300781 156.081223 89847.351562 161.107147 1016494.0625 167.040771 80293.875 167.070145 13080323.0 167.093109 63012.351562 167.099854 76174.960938 174.09111 36173.339844 185.709518 14413.038086 193.085571 16903.339844 283.981415 14162.269531 310.143188 496852.40625 327.13678 16339.322266 327.345825 45061.574219 327.381073 27444.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016344714 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccccc23)cc(OC)c1O INCHI=InChI=1S/C19H22N2O3/c1-23-17-9-13(10-18(24-2)19(17)22)11-20-8-7-14-12-21-16-6-4-3-5-15(14)16/h3-6,9-10,12,20-22H,7-8,11H2,1-2H3 INCHIAUX=JXAXKCRNYQFDAI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:5511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344714 SCANS=1687 51.960621 3595.794189 60.440861 3855.330322 66.889282 3535.266357 71.3722 3661.761963 89.075027 5194.285645 122.141029 4824.623535 134.294739 4117.479492 134.587509 4038.501221 144.080841 73232.820312 161.107101 36102.933594 167.058502 4561.254883 167.070099 216973.109375 206.889252 5979.746094 216.481659 5355.084961 224.897934 11468.978516 225.636673 5328.643066 252.892868 5665.816406 262.876892 10594.549805 272.774475 4222.706543 280.888245 15077.225586 310.142303 12776.516602 321.744812 5072.521484 327.379761 4907.158203 338.869324 4466.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016344715 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccc(O)cc2)cc(OC)c1O INCHI=InChI=1S/C17H21NO4/c1-21-15-9-13(10-16(22-2)17(15)20)11-18-8-7-12-3-5-14(19)6-4-12/h3-6,9-10,18-20H,7-8,11H2,1-2H3 INCHIAUX=WXTRVIZPXHAAEO-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344715 SCANS=1688 52.309078 18027.404297 53.010342 20148.966797 55.29829 20275.464844 55.923229 17479.998047 56.397839 20362.671875 56.928349 20534.796875 67.302223 23906.384766 73.943779 21285.867188 77.039284 32068.335938 78.047318 76949.351562 79.054878 31894.712891 84.105347 23440.667969 92.551117 256189.296875 93.070213 41539.421875 95.049782 32317.101562 98.059967 23629.431641 105.070007 82295.523438 106.041634 65278.503906 107.050438 27771.308594 116.76461 23649.716797 120.081383 50488.183594 121.047348 52783.417969 121.050583 43358.25 121.064934 10880539.0 121.08284 76107.828125 122.036308 43891.070312 123.044197 218111.171875 124.052139 159255.546875 134.035904 31179.572266 137.059708 52319.546875 138.091263 5522488.5 144.064453 31313.197266 144.067902 30191.5 144.08078 618391.3125 145.800568 22695.585938 151.038528 83787.796875 152.046738 204654.515625 161.091705 226906.265625 166.0289 46679.757812 167.040543 309627.09375 167.070175 55402964.0 167.092865 305684.1875 167.099823 397349.53125 167.12558 28414.029297 167.132172 46880.585938 168.120773 36203.886719 183.064896 50145.859375 304.165558 383536.28125 304.248016 36076.035156 304.299591 80540.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016344716 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccc(O)cc2)cc(OC)c1O INCHI=InChI=1S/C17H21NO4/c1-21-15-9-13(10-16(22-2)17(15)20)11-18-8-7-12-3-5-14(19)6-4-12/h3-6,9-10,18-20H,7-8,11H2,1-2H3 INCHIAUX=WXTRVIZPXHAAEO-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344716 SCANS=1689 50.087608 25695.527344 66.870987 29592.392578 77.039482 37827.632812 78.04718 67329.851562 91.055031 59430.324219 91.333054 27581.929688 92.549217 239953.421875 92.555496 80511.429688 93.070877 48709.460938 95.049698 49569.597656 103.05481 37826.726562 105.070343 55999.117188 106.041969 93702.351562 120.572594 34885.105469 121.064972 12176017.0 121.082901 77403.617188 123.044273 399116.4375 124.05188 115716.304688 134.036545 38279.234375 138.091263 6282747.0 139.925858 32795.285156 151.038574 85832.640625 152.046753 258832.5 167.016174 61440.640625 167.032028 180791.578125 167.040863 395258.40625 167.070221 62171208.0 167.093185 264639.84375 167.099915 415443.8125 167.12532 54623.285156 236.230835 35110.515625 252.793945 38053.820312 262.867126 31274.335938 267.947357 32326.027344 297.272064 37464.136719 304.297913 64888.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016344717 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccc(O)cc2)cc(OC)c1O INCHI=InChI=1S/C17H21NO4/c1-21-15-9-13(10-16(22-2)17(15)20)11-18-8-7-12-3-5-14(19)6-4-12/h3-6,9-10,18-20H,7-8,11H2,1-2H3 INCHIAUX=WXTRVIZPXHAAEO-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch2_P2_A7.mzML:scan:5568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344717 SCANS=1690 52.319851 3922.155029 67.350594 3396.163574 88.361366 4277.033691 91.05439 4556.364258 92.552147 12910.109375 96.614502 3747.163818 96.759857 4569.94043 101.68914 5022.277344 105.070183 250950.328125 105.075974 3309.040771 121.064934 43812.402344 138.091431 21658.322266 167.070129 213448.40625 212.236862 11682.551758 304.299408 518700.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344718 PEPMASS=194.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-4(7(12)13)8-2-5(10)6(11)3-9/h4-6,8-11H,2-3H2,1H3,(H,12,13)/t4?,5-,6+/m0/s1 INCHIAUX=LQDXPVYCVKPTJE-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344718 SCANS=1691 56.050419 6182.377441 58.065979 16963.396484 60.288448 1812.668213 61.029442 3130.969971 65.435837 1830.987427 69.034218 10059.654297 69.932243 1824.941528 70.065933 19086.933594 74.060692 13967.87207 75.492447 2183.484131 82.065811 4147.899414 84.045021 2503.477051 86.060608 6700.766113 87.04467 26750.058594 88.076286 2505.275879 90.055458 14940.87793 92.550957 6244.143555 94.065323 5298.699707 98.060562 2242.099121 100.076134 10552.555664 102.055344 79878.210938 104.070961 32121.806641 112.075996 12314.233398 116.035141 2546.863037 116.070999 28890.390625 128.073029 2675.935547 130.086273 131140.25 130.096176 5266.150879 132.065369 2962.643555 133.031723 16891.556641 134.063492 3954.082031 134.081146 40599.34375 135.044327 4785.632812 136.40062 2186.455811 140.070206 11064.87793 148.079987 33872.839844 148.09668 734217.4375 148.110138 7359.763672 149.106369 3294.124268 158.080811 9743.866211 160.096771 3894.999756 176.076126 4565.086426 176.091675 62668.316406 176.106232 2888.14917 194.086838 25781.087891 194.102158 700734.8125 194.153076 7069.864258 208.436005 2319.39209 END IONS BEGIN IONS TITLE=CCMSLIB00016344719 PEPMASS=194.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-4(7(12)13)8-2-5(10)6(11)3-9/h4-6,8-11H,2-3H2,1H3,(H,12,13)/t4?,5-,6+/m0/s1 INCHIAUX=LQDXPVYCVKPTJE-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344719 SCANS=1692 56.050381 2679.816895 58.06591 8666.835938 59.39212 1569.916138 60.632179 1513.682983 69.034157 4767.898438 70.065887 5736.166016 74.060707 8029.062012 86.06057 4157.550781 87.044479 8157.20459 90.055618 6170.444336 92.548569 4361.498047 92.554131 3010.158447 94.065773 3791.499023 102.048607 2213.00293 102.05526 26490.996094 104.070839 12173.03418 112.075783 6152.114746 116.070709 5285.245605 130.086288 52317.980469 130.096115 2438.48291 135.043915 3583.052002 135.819565 1860.033569 140.070084 2333.859619 148.077927 4204.539551 148.096664 299888.09375 148.110199 4642.847168 148.115189 3033.761475 158.081192 6862.431152 176.091553 18562.207031 177.131256 4799.668945 194.022736 2494.36084 194.102158 244285.921875 194.116821 14315.484375 194.153397 3885.86084 END IONS BEGIN IONS TITLE=CCMSLIB00016344720 PEPMASS=216.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-4(7(12)13)8-2-5(10)6(11)3-9/h4-6,8-11H,2-3H2,1H3,(H,12,13)/t4?,5-,6+/m0/s1 INCHIAUX=LQDXPVYCVKPTJE-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344720 SCANS=1693 50.253849 2927.566895 54.020889 3487.476318 80.195602 3591.07666 84.839546 2664.894531 88.019539 3053.404541 92.5532 3622.432861 97.332199 3347.469727 115.015907 3170.494385 125.12661 3034.310059 134.019119 4529.548828 144.063126 34253.890625 151.319199 3754.11499 198.073669 42189.433594 213.141083 3310.012451 216.04158 9017.234375 216.084152 1440690.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344721 PEPMASS=279.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N4O5/c11-10(12)13-3-1-2-6(9(18)19)14-4-7(16)8(17)5-15/h6-8,14-17H,1-5H2,(H,18,19)(H4,11,12,13)/t6?,7-,8+/m0/s1 INCHIAUX=ZSCRBPCVVWENOA-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344721 SCANS=1694 54.79591 107043.773438 56.616581 118489.234375 60.056438 1184151.875 63.34417 134013.765625 64.090981 139966.546875 70.065826 1971372.875 70.247208 137467.734375 71.049667 170608.453125 72.081497 925970.375 84.081268 952391.3125 84.276733 138170.203125 92.550194 250244.78125 97.076347 590155.5625 97.703049 165029.609375 98.060303 258474.0 98.096581 401122.5 100.07637 178652.796875 112.087158 2530066.25 113.071243 283285.96875 114.095001 291797.40625 114.102814 5328454.0 114.11068 303167.375 116.070801 1407665.875 122.081123 632263.8125 126.226112 149601.015625 127.086647 192643.140625 128.070465 1384862.25 130.097488 3443629.5 140.082001 232245.34375 142.085938 486089.40625 156.101837 267135.96875 158.092285 6356512.0 158.116943 1046282.875 174.096558 216383.453125 174.11232 10602584.0 174.12793 176710.25 176.127914 6273107.0 176.143555 231981.640625 201.122711 198770.765625 202.107361 1024448.8125 218.149521 415174.4375 219.132187 859280.375 220.095291 312433.78125 220.117645 16085867.0 233.159851 671530.375 235.175476 186545.890625 245.11203 186398.40625 261.154968 1285684.25 262.139709 2325471.0 272.380127 158491.109375 279.165924 36098564.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344722 PEPMASS=301.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N4O5/c11-10(12)13-3-1-2-6(9(18)19)14-4-7(16)8(17)5-15/h6-8,14-17H,1-5H2,(H,18,19)(H4,11,12,13)/t6?,7-,8+/m0/s1 INCHIAUX=ZSCRBPCVVWENOA-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344722 SCANS=1695 54.001019 31523.873047 54.19017 30721.146484 54.866039 35532.285156 61.09692 35054.175781 71.295479 37111.070312 71.82032 35582.1875 75.955856 38659.378906 86.89048 41082.546875 88.591812 33159.265625 92.553062 164729.546875 101.699806 44475.476562 126.52655 40983.601562 128.574463 38861.246094 138.052094 109522.609375 144.063141 56872.527344 144.398865 37726.089844 162.063553 944171.375 180.07402 944144.125 180.089188 81726.078125 224.089569 170297.140625 241.115463 8214480.5 242.099472 1088493.125 255.144119 56483.246094 259.124481 98522.59375 266.111847 72226.90625 267.095276 83028.117188 283.137268 7566116.5 284.121674 251314.875 301.111938 65884.210938 301.147675 4535505.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344723 PEPMASS=279.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H22N4O5/c11-6(9(18)19)2-1-3-13-10(12)14-4-7(16)8(17)5-15/h6-8,15-17H,1-5,11H2,(H,18,19)(H3,12,13,14)/t6?,7-,8+/m0/s1 INCHIAUX=ZIBPHVHWVDPNOK-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344723 SCANS=1696 54.79591 107043.773438 56.616581 118489.234375 60.056438 1184151.875 63.34417 134013.765625 64.090981 139966.546875 70.065826 1971372.875 70.247208 137467.734375 71.049667 170608.453125 72.081497 925970.375 84.081268 952391.3125 84.276733 138170.203125 92.550194 250244.78125 97.076347 590155.5625 97.703049 165029.609375 98.060303 258474.0 98.096581 401122.5 100.07637 178652.796875 112.087158 2530066.25 113.071243 283285.96875 114.095001 291797.40625 114.102814 5328454.0 114.11068 303167.375 116.070801 1407665.875 122.081123 632263.8125 126.226112 149601.015625 127.086647 192643.140625 128.070465 1384862.25 130.097488 3443629.5 140.082001 232245.34375 142.085938 486089.40625 156.101837 267135.96875 158.092285 6356512.0 158.116943 1046282.875 174.096558 216383.453125 174.11232 10602584.0 174.12793 176710.25 176.127914 6273107.0 176.143555 231981.640625 201.122711 198770.765625 202.107361 1024448.8125 218.149521 415174.4375 219.132187 859280.375 220.095291 312433.78125 220.117645 16085867.0 233.159851 671530.375 235.175476 186545.890625 245.11203 186398.40625 261.154968 1285684.25 262.139709 2325471.0 272.380127 158491.109375 279.165924 36098564.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344724 PEPMASS=301.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H22N4O5/c11-6(9(18)19)2-1-3-13-10(12)14-4-7(16)8(17)5-15/h6-8,15-17H,1-5,11H2,(H,18,19)(H3,12,13,14)/t6?,7-,8+/m0/s1 INCHIAUX=ZIBPHVHWVDPNOK-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344724 SCANS=1697 54.001019 31523.873047 54.19017 30721.146484 54.866039 35532.285156 61.09692 35054.175781 71.295479 37111.070312 71.82032 35582.1875 75.955856 38659.378906 86.89048 41082.546875 88.591812 33159.265625 92.553062 164729.546875 101.699806 44475.476562 126.52655 40983.601562 128.574463 38861.246094 138.052094 109522.609375 144.063141 56872.527344 144.398865 37726.089844 162.063553 944171.375 180.07402 944144.125 180.089188 81726.078125 224.089569 170297.140625 241.115463 8214480.5 242.099472 1088493.125 255.144119 56483.246094 259.124481 98522.59375 266.111847 72226.90625 267.095276 83028.117188 283.137268 7566116.5 284.121674 251314.875 301.111938 65884.210938 301.147675 4535505.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344725 PEPMASS=237.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C8H16N2O6/c9-7(14)1-4(8(15)16)10-2-5(12)6(13)3-11/h4-6,10-13H,1-3H2,(H2,9,14)(H,15,16)/t4?,5-,6+/m0/s1 INCHIAUX=AKSFJJUAZDTNKR-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344725 SCANS=1698 55.186569 5182.745605 56.431751 5360.695801 56.746979 4849.763184 60.045158 21687.566406 68.050133 10464.413086 68.885834 4687.592285 69.034119 9754.582031 70.062233 12267.234375 70.065872 204292.3125 74.024727 5473.123047 76.039886 25611.798828 84.081223 13318.549805 84.979897 5012.351074 86.060516 11756.003906 87.044724 34395.03125 87.055511 6184.712402 88.039864 480051.0625 88.044479 7199.608398 88.047768 8747.075195 90.196243 6330.091797 91.751137 5136.449219 92.551147 11637.358398 96.044533 9423.949219 98.060051 5757.564941 100.075943 10110.702148 101.071198 18979.785156 104.070923 39515.28125 110.447891 5510.066895 114.055367 26849.988281 114.102547 8042.022461 114.784218 6030.678711 115.086884 24322.90625 116.070793 393341.125 122.081322 328046.625 127.086487 31855.664062 128.034042 8590.841797 128.070572 67678.125 132.055435 8792.503906 132.065475 343387.5 133.060745 31706.757812 142.049744 46952.171875 142.085678 32097.544922 145.060837 27527.820312 146.044266 7632.151367 156.101471 15512.174805 160.060242 360543.53125 160.073746 13883.219727 170.912994 6116.309082 173.091385 9910.104492 174.077164 47488.402344 174.088104 5572.456055 174.090958 6084.898438 174.11232 557882.75 174.127747 15654.913086 178.070801 1141332.75 178.131775 6900.78418 183.111588 6353.980469 183.823044 5250.109375 191.102509 291463.03125 191.116623 5319.35791 192.086212 35284.519531 195.91893 5970.653809 201.123764 29161.888672 202.071091 8774.810547 202.107071 38432.777344 219.097641 24751.791016 219.133682 592987.0 220.081436 44509.785156 220.117661 733707.3125 237.107681 1436545.25 237.144119 609471.9375 237.182114 18320.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016344726 PEPMASS=259.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C8H16N2O6/c9-7(14)1-4(8(15)16)10-2-5(12)6(13)3-11/h4-6,10-13H,1-3H2,(H2,9,14)(H,15,16)/t4?,5-,6+/m0/s1 INCHIAUX=AKSFJJUAZDTNKR-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344726 SCANS=1699 53.1688 13617.928711 57.244751 15791.344727 64.771698 22784.996094 72.809372 14531.072266 90.843483 16411.162109 92.551239 58372.367188 107.673103 16408.03125 112.161926 15867.647461 113.021561 24691.935547 120.989647 35584.417969 138.016037 700085.8125 138.052353 279844.9375 140.049713 15850.242188 144.062988 533773.6875 144.074509 21534.287109 156.062714 248926.0625 170.078537 1479941.5 191.076172 152614.234375 193.964264 18440.621094 200.038086 16816.027344 200.05275 935247.1875 200.071655 38816.433594 215.100159 146327.5 224.089432 38767.796875 241.079575 93367.625 241.115372 386733.875 242.06311 149089.296875 242.099457 247313.59375 259.033447 50326.953125 259.089874 6713027.0 259.125916 1907464.75 259.14679 65007.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016344727 PEPMASS=238.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C8H15NO7/c10-3-6(12)5(11)2-9-4(8(15)16)1-7(13)14/h4-6,9-12H,1-3H2,(H,13,14)(H,15,16)/t4?,5-,6+/m0/s1 INCHIAUX=PVLDBKUIXCCTIM-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344727 SCANS=1700 56.674419 12978.174805 57.279652 11660.646484 65.81739 14474.963867 69.034111 58735.953125 72.072762 14601.289062 74.024063 15173.750977 84.044594 16333.039062 86.024147 19854.060547 87.044617 155842.6875 88.034843 20428.394531 88.039879 348746.03125 92.552452 114583.554688 94.065369 15968.191406 95.581734 13972.113281 96.044777 23807.8125 100.03981 139429.28125 101.501717 15427.368164 102.055344 167194.375 104.042229 14412.101562 104.070732 39528.9375 114.055183 114724.28125 116.034378 54759.871094 118.050018 24352.779297 119.613083 14125.792969 126.591599 14867.967773 128.034348 251335.453125 130.086044 44873.453125 132.065414 208669.046875 134.044876 133605.28125 138.054932 43955.671875 140.786011 16706.109375 142.049927 173912.25 143.770309 16492.150391 146.033875 22229.222656 146.04483 310658.59375 148.096817 37711.992188 153.132492 15368.310547 156.065613 77333.734375 160.047806 32021.628906 160.060333 496290.28125 166.049759 21828.90625 174.07605 392266.40625 178.070908 855048.6875 178.083817 12815.40332 184.059631 32906.933594 192.068665 35698.457031 192.086472 1244828.875 192.104645 15730.401367 202.07103 47081.519531 220.081482 221178.625 238.091843 3210224.75 238.142349 30297.322266 249.018784 17181.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016344728 PEPMASS=252.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO7/c11-4-7(13)6(12)3-10-5(9(16)17)1-2-8(14)15/h5-7,10-13H,1-4H2,(H,14,15)(H,16,17)/t5?,6-,7+/m0/s1 INCHIAUX=QZAKAPSNIZGZOK-BOJSHJERSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344728 SCANS=1701 52.455971 1647.546387 52.814751 1523.119873 60.744289 1747.280884 63.03511 1826.906494 66.871696 1586.666748 67.691803 1698.139038 69.034142 2418.928467 72.081543 2470.467773 84.045013 8515.78418 85.029182 2821.934326 86.060471 4316.650879 87.044647 7622.45166 92.550308 3744.455811 98.060539 5301.170898 102.055313 4809.276855 104.070892 11418.87207 114.055061 8809.208008 116.070747 12839.501953 122.081772 9377.336914 124.07579 3101.7229 128.070374 6092.964355 130.049835 30390.142578 130.086349 3691.983887 131.053482 14987.918945 133.032318 2967.780029 133.101257 20398.560547 134.080933 9522.40625 142.050034 9078.272461 143.053925 3747.939941 148.096466 4267.757812 150.058289 7484.14209 152.070602 8023.924316 153.073761 3275.020508 158.080566 2280.649414 160.043427 2086.29126 160.060028 8695.716797 162.11203 10054.446289 170.080994 6707.356934 171.084198 5464.94043 188.091202 13412.600586 189.095215 3115.754639 189.131027 3464.194824 190.107666 4008.458984 192.069931 4447.114258 192.086227 4623.922363 206.084412 4402.024902 206.10228 67832.757812 206.120209 6760.767578 206.137238 2306.784912 208.117966 46708.464844 216.068298 3334.4729 216.086517 13268.625977 217.089905 16200.000977 234.096832 7341.173828 235.100967 8369.854492 235.136032 4852.709961 252.061066 4287.485352 252.107513 124927.453125 252.143936 182966.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016344729 PEPMASS=252.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO7/c11-4-7(13)6(12)3-10-5(9(16)17)1-2-8(14)15/h5-7,10-13H,1-4H2,(H,14,15)(H,16,17)/t5?,6-,7+/m0/s1 INCHIAUX=QZAKAPSNIZGZOK-BOJSHJERSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:2606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344729 SCANS=1702 56.41679 1487.292358 58.982128 1639.047241 62.44495 1524.2229 67.199532 1693.452271 70.566994 1490.984863 72.41098 1535.443237 80.701187 1612.916626 84.044983 5984.218262 86.060539 2794.541504 92.551247 2796.828857 105.071121 2098.594971 114.055206 4905.594238 116.070847 3598.643311 122.081497 2245.065918 128.070908 2568.121094 130.04982 8353.310547 133.101257 14543.255859 142.049774 4419.778809 146.028961 2004.538086 152.071655 2971.712646 160.06044 2416.694336 170.081284 3585.48291 179.87886 1845.216187 188.091888 6420.165039 198.076172 2309.906494 206.10228 36711.253906 216.086731 7193.661621 220.946045 2241.731689 252.107635 56945.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016344730 PEPMASS=251.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H18N2O6/c10-8(15)2-1-5(9(16)17)11-3-6(13)7(14)4-12/h5-7,11-14H,1-4H2,(H2,10,15)(H,16,17)/t5?,6-,7+/m0/s1 INCHIAUX=IQLOKJIVODVRBD-BOJSHJERSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344730 SCANS=1703 55.055828 1680.254761 61.0364 1807.892578 67.139008 1930.515869 69.034172 2598.628418 84.045013 36592.25 84.08136 52186.0 85.028778 5045.332031 86.06057 9144.727539 87.044594 9424.167969 92.549309 4866.031738 92.554443 3620.822754 98.060493 19017.236328 102.055206 8254.09082 104.071297 10324.297852 114.055122 21775.287109 122.08136 41770.484375 124.075607 22137.728516 126.054848 3422.162354 128.070572 15481.898438 130.049896 302323.875 130.086288 41516.347656 133.100922 3399.717041 140.070541 5055.657715 142.049805 59328.789062 142.086273 7534.221191 152.070496 55149.199219 156.065445 4984.720703 160.097031 3101.736816 170.080917 52253.636719 172.06041 4092.794678 186.076569 4781.557129 188.091812 45538.34375 188.127838 46548.242188 192.08606 3870.577881 198.076279 28189.121094 205.118271 59590.304688 205.136688 4300.437988 206.101791 17089.677734 206.138351 7990.348145 216.069992 2706.565674 216.086472 211077.203125 233.149612 9192.944336 234.097015 82941.625 234.13269 41911.609375 249.140137 4718.012695 251.104324 6811.599121 251.123749 296591.34375 251.160019 155072.515625 253.192307 2361.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016344731 PEPMASS=273.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H18N2O6/c10-8(15)2-1-5(9(16)17)11-3-6(13)7(14)4-12/h5-7,11-14H,1-4H2,(H2,10,15)(H,16,17)/t5?,6-,7+/m0/s1 INCHIAUX=IQLOKJIVODVRBD-BOJSHJERSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344731 SCANS=1704 56.769501 2121.753174 57.084839 1802.196899 68.285027 3983.042969 80.163612 2149.372559 87.892052 2095.176025 90.977089 2836.719482 92.551483 6072.567871 97.248817 2644.860596 103.980568 2081.809082 124.037102 10521.666992 144.063019 49621.714844 152.031693 12069.798828 152.068008 36160.105469 210.11055 10830.933594 228.083664 4406.766113 229.115326 3809.654053 237.084167 7489.65918 238.068253 87909.679688 238.103546 13399.036133 241.116348 3391.314941 255.094803 58505.796875 255.131287 75004.132812 256.078918 99099.65625 256.115082 20977.712891 273.079712 13111.662109 273.106476 261245.125 273.141846 1343887.75 273.202759 7125.935547 END IONS BEGIN IONS TITLE=CCMSLIB00016344732 PEPMASS=180.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H13NO5/c8-3-5(10)4(9)1-7-2-6(11)12/h4-5,7-10H,1-3H2,(H,11,12)/t4-,5+/m0/s1 INCHIAUX=LHRDLHIFEVLYDF-CRCLSJGQSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344732 SCANS=1705 56.050228 3981.489746 56.627831 1407.560791 60.045139 3077.200928 69.034187 2448.700684 76.039833 3776.458008 80.050049 2658.462158 87.04454 7745.333496 88.034821 2102.189453 88.039909 28646.158203 92.55365 7116.591797 98.060448 6071.791504 102.055237 10374.55957 105.070198 7782.535645 107.049103 2001.958862 116.0709 34210.339844 118.050003 2169.582275 120.081306 2810.735352 121.064873 3840.6875 126.054771 7826.652832 134.071014 3747.446289 134.081207 53749.046875 134.096375 25737.947266 135.044174 7608.067383 144.065872 6612.351074 151.907837 7035.808105 162.076096 24671.025391 162.089951 3150.457275 162.128311 3729.30249 179.902802 27050.876953 180.0867 143917.046875 180.101288 11636.107422 180.121902 5299.080566 180.13887 8082.104492 195.973831 1803.231934 END IONS BEGIN IONS TITLE=CCMSLIB00016344733 PEPMASS=279.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H22N2O6/c1-6(2)10(11(18)19)13-9(17)4-12-3-7(15)8(16)5-14/h6-8,10,12,14-16H,3-5H2,1-2H3,(H,13,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=QLYCJOUDAQTVKO-XKSSXDPKSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344733 SCANS=1706 51.88229 77084.898438 55.02636 74054.171875 55.661629 83775.867188 62.18169 85506.375 69.034302 91236.320312 69.787811 100901.898438 69.902191 79447.007812 72.081367 218402.765625 72.427521 76569.632812 77.517853 87332.34375 80.378242 83343.226562 84.081223 101992.914062 86.028961 84933.328125 87.044632 221516.125 92.524963 83211.726562 92.552063 354676.875 98.060539 450242.40625 101.310371 100521.046875 116.070862 2627268.25 118.086411 669260.25 129.102371 678316.8125 130.086105 250411.109375 134.081146 17901346.0 141.102081 747772.3125 155.117615 280740.75 173.856674 85514.382812 175.106995 500360.3125 179.118073 157324.0625 180.086014 145677.25 182.527298 82459.382812 187.107651 586517.5 233.149597 1333821.75 261.144165 609284.5625 271.617615 98147.148438 279.154755 28943464.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344734 PEPMASS=301.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H22N2O6/c1-6(2)10(11(18)19)13-9(17)4-12-3-7(15)8(16)5-14/h6-8,10,12,14-16H,3-5H2,1-2H3,(H,13,17)(H,18,19)/t7-,8+,10-/m0/s1 INCHIAUX=QLYCJOUDAQTVKO-XKSSXDPKSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344734 SCANS=1707 53.388302 39597.964844 55.04398 46966.375 56.418301 37306.246094 61.060261 58799.515625 61.647659 46632.621094 73.592873 53924.546875 75.283531 64287.359375 77.377731 55251.820312 88.656723 45585.753906 92.549797 158809.484375 136.832993 55410.355469 140.067886 143454.03125 156.062637 458180.21875 184.057861 395947.71875 202.068466 13064804.0 283.125763 120568.265625 301.136658 20160962.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344735 PEPMASS=260.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H17N3O5/c14-4-9(16)8(15)3-12-7(10(17)18)1-6-2-11-5-13-6/h2,5,7-9,12,14-16H,1,3-4H2,(H,11,13)(H,17,18)/t7?,8-,9+/m0/s1 INCHIAUX=YTFMCFNBZOLWOR-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344735 SCANS=1708 51.29192 26608.4375 52.039719 31236.236328 54.85244 31621.244141 68.795967 34120.910156 73.187866 31710.175781 82.053848 42952.066406 83.060966 790948.625 84.363037 30284.275391 86.060928 73529.828125 92.553062 44724.15625 95.060852 590612.4375 104.071037 210574.625 110.071373 192892.921875 111.055542 689710.1875 112.08017 48029.050781 112.086861 187933.953125 116.070847 87224.859375 122.072182 45672.171875 122.081261 81375.648438 124.086983 1576034.0 132.065399 68124.875 134.081161 223191.0625 138.015915 37831.355469 138.102478 93678.59375 139.050339 51629.195312 145.065979 41146.144531 150.102081 72234.265625 154.097641 116985.835938 156.076584 75178.039062 162.102722 62750.492188 170.078613 39737.277344 171.08165 108929.015625 178.097397 332179.8125 196.107956 266544.25 198.123169 61106.917969 201.054993 65547.398438 214.118317 9511129.0 216.133926 809465.125 219.082901 89788.015625 242.113403 178426.796875 243.102219 37685.804688 257.781067 32529.865234 260.093811 724085.125 260.123566 9648611.0 264.300873 40038.414062 266.048492 36864.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016344736 PEPMASS=260.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H17N3O5/c14-4-9(16)8(15)3-12-7(10(17)18)1-6-2-11-5-13-6/h2,5,7-9,12,14-16H,1,3-4H2,(H,11,13)(H,17,18)/t7?,8-,9+/m0/s1 INCHIAUX=YTFMCFNBZOLWOR-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344736 SCANS=1709 58.134109 1510.149048 68.59494 1916.056396 83.060928 40061.503906 86.060226 2259.983643 92.551247 7541.056152 95.060883 27608.152344 104.071037 11550.076172 107.049828 2148.060303 109.29583 2122.712646 110.071457 6768.472168 111.055496 23019.03125 112.087067 8172.674316 116.070732 4892.378906 122.081718 4214.521973 124.087051 64902.570312 124.095993 4309.877441 132.06488 2621.638428 134.081039 9540.457031 138.102997 3965.42334 150.102356 3531.661133 154.097031 4372.577637 156.076096 3142.047119 167.935699 2161.995117 168.113281 2227.425049 178.071762 2846.101074 178.097076 11872.483398 196.107727 12233.995117 214.118317 496278.75 216.133972 56876.171875 242.113144 9266.607422 260.123779 782511.375 260.179993 5113.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016344737 PEPMASS=260.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H17N3O5/c14-4-9(16)8(15)3-12-7(10(17)18)1-6-2-11-5-13-6/h2,5,7-9,12,14-16H,1,3-4H2,(H,11,13)(H,17,18)/t7?,8-,9+/m0/s1 INCHIAUX=YTFMCFNBZOLWOR-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344737 SCANS=1710 50.97636 10240.008789 62.09317 12030.508789 73.904907 15766.077148 82.528214 12047.130859 83.060997 189513.546875 86.060059 18603.798828 92.55365 37217.6875 95.060753 158236.203125 102.893852 15686.043945 104.071083 76374.609375 110.071022 52916.960938 111.055611 166677.390625 112.086792 32939.316406 113.981331 13589.599609 116.07003 25876.431641 122.081337 14153.091797 124.078537 26154.308594 124.087044 404541.625 132.065247 17910.078125 134.080597 44985.679688 138.101868 15784.897461 139.000137 136226.546875 144.063004 364352.59375 154.097214 34001.460938 156.063141 25099.878906 156.076019 29932.529297 170.078354 103795.632812 178.09668 66500.445312 196.107758 69456.351562 198.12323 23767.810547 200.052185 41436.082031 214.118378 2405989.25 216.134064 281933.90625 242.063751 45759.195312 242.113464 39510.40625 260.074219 3010579.5 260.123444 3684610.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344738 PEPMASS=282.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H17N3O5/c14-4-9(16)8(15)3-12-7(10(17)18)1-6-2-11-5-13-6/h2,5,7-9,12,14-16H,1,3-4H2,(H,11,13)(H,17,18)/t7?,8-,9+/m0/s1 INCHIAUX=YTFMCFNBZOLWOR-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344738 SCANS=1711 54.487999 19125.050781 62.391251 23347.71875 70.525841 31145.619141 74.718697 20823.162109 82.774567 24669.904297 91.954857 23395.546875 92.553017 57567.769531 112.13015 22857.220703 133.037186 268622.6875 144.062958 202515.09375 156.06282 55702.335938 159.997894 39141.933594 161.000504 24656.988281 174.063324 51364.257812 190.962448 26395.871094 200.052963 110315.992188 214.00618 61425.628906 223.038269 38050.351562 236.100128 177514.71875 238.116043 351791.0625 264.06488 209672.796875 264.094696 1336553.125 282.078827 294563.53125 282.10556 8388186.5 282.170929 101213.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344739 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H15NO4S/c10-4-7(12)6(11)3-9-5-1-2-14-8(5)13/h5-7,9-12H,1-4H2/t5-,6-,7+/m0/s1 INCHIAUX=IBEPKMCRSIRCLK-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344739 SCANS=1712 56.050369 43744.578125 56.49836 8269.080078 61.01025 10164.53125 61.029461 15180.519531 68.05024 15020.047852 69.034248 80976.695312 69.104118 10493.942383 70.06588 27156.677734 70.707817 9470.78125 72.081413 41883.15625 73.011276 32340.5 84.081337 26776.585938 86.060623 46068.121094 86.097076 60578.84375 87.039719 19366.876953 87.04467 264086.125 90.037827 186670.703125 92.550217 33309.121094 94.065567 12852.019531 98.096947 21580.417969 99.027061 13009.032227 101.005951 24701.535156 102.037621 851677.5625 102.04335 11051.026367 104.053223 289134.6875 104.070961 237067.109375 112.075912 50860.988281 112.746262 11128.995117 114.037292 43135.542969 116.053131 223881.890625 118.032356 122403.65625 118.086349 14164.364258 122.081268 45909.015625 124.075851 25052.078125 130.032227 298782.46875 130.086548 54662.253906 132.047577 26724.224609 133.031235 11371.375977 133.101227 35896.34375 134.104401 36618.363281 140.052765 48266.648438 140.106842 23181.261719 142.08606 119633.617188 158.063248 240248.296875 158.117401 136388.46875 160.096771 411578.40625 160.110107 17127.533203 161.180435 9878.657227 168.048096 39154.496094 176.07399 836235.9375 176.116501 39925.582031 176.128021 1590173.75 186.058548 51691.082031 186.072388 11031.900391 194.04747 40588.25 194.056381 25676.353516 194.084503 6067028.0 194.120941 42082.484375 204.049667 19922.175781 204.068848 481967.0625 204.122894 25998.96875 205.177551 21556.664062 222.035583 23139.263672 222.044662 19706.5 222.0793 4760748.5 222.116028 48759.246094 222.13324 983352.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344740 PEPMASS=244.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H15NO4S/c10-4-7(12)6(11)3-9-5-1-2-14-8(5)13/h5-7,9-12H,1-4H2/t5-,6-,7+/m0/s1 INCHIAUX=IBEPKMCRSIRCLK-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344740 SCANS=1713 51.18623 21962.615234 53.88604 21530.542969 61.014839 30800.910156 73.236748 21944.322266 75.507561 24203.472656 91.670776 25565.722656 92.553078 61811.058594 110.07148 32929.613281 111.055717 38749.738281 133.101105 616465.25 153.984161 32341.371094 159.658875 26982.763672 184.107864 224349.625 203.630096 25447.128906 216.066437 33068.796875 244.009048 126010.40625 244.020599 110750.429688 244.061096 19859642.0 244.114166 397494.375 244.180298 424026.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016344741 PEPMASS=236.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO5/c1-3-6(2)9(10(15)16)11-4-7(13)8(14)5-12/h6-9,11-14H,3-5H2,1-2H3,(H,15,16)/t6-,7-,8+,9-/m0/s1 INCHIAUX=JJUUQYHKIIPHEI-MAUMQABQSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344741 SCANS=1714 59.03619 53178.003906 61.42807 40470.300781 69.034157 122634.671875 69.070633 119951.742188 70.066162 50578.117188 84.081497 37789.898438 86.060402 98848.75 86.097023 653768.25 87.044731 234216.71875 88.03978 112597.71875 92.552467 116389.1875 98.060516 39040.796875 98.096901 437157.0625 100.112488 907754.3125 104.070992 559751.5625 112.11245 224100.453125 116.107513 241456.234375 122.081177 52885.886719 127.064636 35315.90625 128.107224 60818.222656 132.101562 176819.640625 136.112335 38031.128906 144.101715 483111.5625 148.408417 35363.710938 154.122574 188470.359375 158.117142 52224.328125 172.111115 48891.234375 172.133087 2004726.5 185.584396 34209.773438 190.097778 57610.140625 190.107956 144454.90625 190.143677 25751272.0 200.128693 41019.679688 218.13829 321577.125 236.09877 146258.359375 236.149033 16507943.0 240.751495 39664.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016344742 PEPMASS=258.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO5/c1-3-6(2)9(10(15)16)11-4-7(13)8(14)5-12/h6-9,11-14H,3-5H2,1-2H3,(H,15,16)/t6-,7-,8+,9-/m0/s1 INCHIAUX=JJUUQYHKIIPHEI-MAUMQABQSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344742 SCANS=1715 58.27861 78206.164062 64.532227 119932.84375 82.818176 73242.289062 83.19928 73727.375 90.73597 65465.589844 92.550797 545207.0 112.899803 70744.007812 130.984863 71605.8125 144.063095 2721331.75 144.074524 123220.75 159.625977 93135.960938 212.125885 242472.625 212.467468 79954.789062 220.65271 87784.273438 229.220901 89528.257812 240.119934 545805.5625 258.075317 245674.03125 258.130981 40293628.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344743 PEPMASS=251.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O5/c11-7(10(16)17)3-1-2-4-12-5-8(14)9(15)6-13/h7-9,12-15H,1-6,11H2,(H,16,17)/t7?,8-,9+/m0/s1 INCHIAUX=AZNNXXAGUKKLKC-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344743 SCANS=1716 58.212219 12554.657227 67.054619 13063.249023 70.065857 18741.558594 84.081383 1412664.75 84.085831 20822.619141 86.096947 28806.287109 87.044479 31911.539062 92.553284 47058.929688 98.096733 43530.5 104.070763 42153.453125 112.075729 24023.257812 114.09127 30926.482422 122.081291 401879.3125 130.049728 39068.398438 130.086273 988576.3125 142.086288 181769.390625 156.101898 56654.914062 170.117401 41418.832031 174.112091 53365.570312 188.127945 1569428.125 206.138748 118704.421875 216.087173 29367.951172 216.122528 96424.234375 233.149139 274812.5 234.133286 1502759.125 247.937668 19072.441406 251.130417 25508.203125 251.159821 3827559.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344744 PEPMASS=273.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O5/c11-7(10(16)17)3-1-2-4-12-5-8(14)9(15)6-13/h7-9,12-15H,1-6,11H2,(H,16,17)/t7?,8-,9+/m0/s1 INCHIAUX=AZNNXXAGUKKLKC-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344744 SCANS=1717 53.782291 1679.254395 55.870041 1712.409546 59.419071 1714.3396 62.339611 2036.148193 65.181084 2052.377441 70.126167 1911.770996 73.340141 1911.215576 80.375 1806.867676 88.015213 2002.661987 90.977097 8709.066406 92.550407 2746.554443 105.728233 2031.381104 144.063049 16123.452148 144.141861 2170.641357 152.031464 4162.959961 152.0681 8841.512695 154.907913 2987.122559 191.019119 2067.845703 204.957703 3544.27124 210.109604 5401.555664 238.068329 25357.720703 238.104736 10094.125 255.095154 20435.158203 255.130707 25852.777344 255.154831 2768.719727 256.078796 30470.324219 256.114746 12898.551758 273.078552 3908.904785 273.106354 98296.367188 273.141846 537547.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344745 PEPMASS=251.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O5/c11-4-2-1-3-7(10(16)17)12-5-8(14)9(15)6-13/h7-9,12-15H,1-6,11H2,(H,16,17)/t7?,8-,9+/m0/s1 INCHIAUX=QHPZTLPBSYYNQM-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344745 SCANS=1718 58.212219 12554.657227 67.054619 13063.249023 70.065857 18741.558594 84.081383 1412664.75 84.085831 20822.619141 86.096947 28806.287109 87.044479 31911.539062 92.553284 47058.929688 98.096733 43530.5 104.070763 42153.453125 112.075729 24023.257812 114.09127 30926.482422 122.081291 401879.3125 130.049728 39068.398438 130.086273 988576.3125 142.086288 181769.390625 156.101898 56654.914062 170.117401 41418.832031 174.112091 53365.570312 188.127945 1569428.125 206.138748 118704.421875 216.087173 29367.951172 216.122528 96424.234375 233.149139 274812.5 234.133286 1502759.125 247.937668 19072.441406 251.130417 25508.203125 251.159821 3827559.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344746 PEPMASS=273.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O5/c11-4-2-1-3-7(10(16)17)12-5-8(14)9(15)6-13/h7-9,12-15H,1-6,11H2,(H,16,17)/t7?,8-,9+/m0/s1 INCHIAUX=QHPZTLPBSYYNQM-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344746 SCANS=1719 53.782291 1679.254395 55.870041 1712.409546 59.419071 1714.3396 62.339611 2036.148193 65.181084 2052.377441 70.126167 1911.770996 73.340141 1911.215576 80.375 1806.867676 88.015213 2002.661987 90.977097 8709.066406 92.550407 2746.554443 105.728233 2031.381104 144.063049 16123.452148 144.141861 2170.641357 152.031464 4162.959961 152.0681 8841.512695 154.907913 2987.122559 191.019119 2067.845703 204.957703 3544.27124 210.109604 5401.555664 238.068329 25357.720703 238.104736 10094.125 255.095154 20435.158203 255.130707 25852.777344 255.154831 2768.719727 256.078796 30470.324219 256.114746 12898.551758 273.078552 3908.904785 273.106354 98296.367188 273.141846 537547.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016344747 PEPMASS=254.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5S/c1-16-3-2-6(9(14)15)10-4-7(12)8(13)5-11/h6-8,10-13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+/m0/s1 INCHIAUX=GVBGKMVHFRGGMT-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344747 SCANS=1720 56.793579 320611.125 57.34687 342126.1875 57.37487 327874.59375 59.558659 400076.78125 61.68626 406321.5 66.18763 382969.125 69.034126 505570.21875 85.599876 411113.6875 87.044647 1218957.375 90.037521 925175.375 92.553352 711097.1875 102.037514 1431480.75 102.055313 565634.875 104.053299 1597352.5 104.070992 1124134.25 116.053299 525372.25 128.025513 469378.09375 134.107452 415862.125 142.086258 711494.0625 149.626602 405066.0625 160.097 2584033.75 162.058167 1455810.625 176.073975 2797271.75 187.082321 399804.34375 194.084534 22734214.0 194.102829 692756.3125 204.068924 881675.9375 254.077774 633626.375 254.105392 28271594.0 254.132797 910562.375 267.433838 418741.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016344748 PEPMASS=254.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5S/c1-16-3-2-6(9(14)15)10-4-7(12)8(13)5-11/h6-8,10-13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+/m0/s1 INCHIAUX=GVBGKMVHFRGGMT-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344748 SCANS=1721 55.807709 42066.859375 56.050549 96750.953125 59.489361 35195.128906 61.011349 344297.03125 63.52549 46629.128906 68.050087 56957.246094 69.034233 240384.171875 70.065987 160501.921875 73.153427 39560.792969 73.20816 43319.96875 86.060837 319228.0 87.026917 348873.625 87.044678 469237.09375 88.035477 28081.390625 88.039848 1301940.0 92.549438 81850.445312 92.555054 94653.414062 93.505371 43205.257812 100.075958 62365.898438 102.055367 162302.125 104.053223 460837.4375 104.070961 1290714.125 104.07795 45568.277344 105.001007 46130.636719 105.037331 87286.023438 105.865303 41445.960938 114.055099 131716.28125 118.068741 702592.8125 119.626839 39707.035156 120.899933 38351.027344 122.081207 184136.296875 124.075851 106506.757812 133.031769 7933516.5 142.086197 963097.875 144.065872 81427.421875 150.058212 565616.0625 152.070312 44714.800781 160.060776 52830.769531 160.082733 92643.023438 160.09671 5944091.5 162.057999 388858.96875 188.091644 135125.6875 190.08963 1257056.125 194.086243 50471.359375 206.101944 469250.125 208.100021 17980374.0 236.0952 633152.375 254.105331 23745556.0 254.160492 174767.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344749 PEPMASS=254.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5S/c1-16-3-2-6(9(14)15)10-4-7(12)8(13)5-11/h6-8,10-13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+/m0/s1 INCHIAUX=GVBGKMVHFRGGMT-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344749 SCANS=1722 56.05027 147706.1875 69.034027 250115.109375 70.06562 75569.296875 73.011162 194653.515625 75.027046 82284.71875 80.062012 76847.765625 87.044647 792188.125 90.037651 574238.625 92.552467 246720.90625 97.396843 80699.085938 102.037643 1204310.375 102.055351 335846.375 104.053123 1312037.5 104.070938 889499.625 105.177643 81903.203125 114.037399 178267.140625 114.055107 224399.796875 116.052887 380336.59375 116.799042 83560.578125 118.0317 183321.578125 122.081429 241392.0625 130.031876 248895.71875 132.047424 205368.390625 133.031662 84974.507812 134.063004 299968.15625 140.052612 142299.25 142.086227 482417.46875 144.047745 439098.46875 150.058167 367960.65625 152.07843 110786.359375 158.063202 257604.328125 160.096848 1676877.5 162.058044 1137319.375 174.743103 85432.007812 176.073807 2622020.0 194.084427 17193718.0 200.072693 104531.515625 201.122955 79039.445312 204.068588 519249.96875 218.084106 161394.265625 222.078674 240439.46875 236.095078 726368.375 240.782837 85079.984375 248.773636 100804.578125 254.105255 22794852.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344750 PEPMASS=254.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5S/c1-16-3-2-6(9(14)15)10-4-7(12)8(13)5-11/h6-8,10-13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+/m0/s1 INCHIAUX=GVBGKMVHFRGGMT-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344750 SCANS=1723 55.33897 278134.125 56.050282 527246.125 69.034081 1011444.375 69.875107 358383.5 73.011368 712835.5 75.027061 422110.71875 86.060547 847954.6875 87.044579 4314257.5 90.03788 2810590.75 92.550667 1250880.75 102.037697 6359598.5 102.055344 1936061.5 104.053337 5449864.5 104.070908 4016613.25 114.037331 946584.3125 114.055397 894660.125 116.053238 1915242.625 116.070908 564411.375 118.032257 724389.4375 122.081093 1510161.125 124.07618 502311.9375 130.032104 1256174.0 132.047867 1403947.375 134.063385 1131461.5 140.052872 735156.25 142.08606 2684352.5 144.047379 1804449.0 148.168671 359594.125 150.058319 2433166.75 158.063828 1651879.25 160.084152 735402.5625 160.096725 8602472.0 162.058212 4320781.5 168.047852 396982.28125 176.058517 721436.875 176.073898 14279968.0 176.085892 338466.375 186.058228 726195.9375 194.084549 92742680.0 194.121216 523564.5625 200.074112 624004.6875 204.068954 3104441.0 218.084808 858667.5 222.079865 1532671.0 236.094986 4827717.5 254.05011 1037723.8125 254.105453 144380272.0 254.176376 446054.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344751 PEPMASS=276.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5S/c1-16-3-2-6(9(14)15)10-4-7(12)8(13)5-11/h6-8,10-13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+/m0/s1 INCHIAUX=GVBGKMVHFRGGMT-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344751 SCANS=1724 55.75856 9522.847656 69.021317 17754.689453 69.736214 9454.789062 76.594559 9637.708008 116.494843 11071.731445 129.586578 11343.011719 133.101364 26371.902344 146.099823 60542.773438 159.688492 11237.049805 170.442062 9881.219727 172.133331 27223.691406 174.091751 19270.169922 209.32074 13089.576172 218.13826 29799.138672 230.17511 16034.075195 244.061157 169365.03125 276.025452 36043.941406 276.087372 5160297.5 276.150696 36459.292969 276.207733 28095.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016344752 PEPMASS=276.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_D-Erythrose (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5S/c1-16-3-2-6(9(14)15)10-4-7(12)8(13)5-11/h6-8,10-13H,2-5H2,1H3,(H,14,15)/t6-,7-,8+/m0/s1 INCHIAUX=GVBGKMVHFRGGMT-BIIVOSGPSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344752 SCANS=1725 51.977791 165550.5 53.165211 165310.03125 65.971611 177189.34375 68.262093 177744.78125 69.400383 180724.34375 76.260643 194714.15625 90.890488 209017.890625 92.553848 559506.0 127.018532 417565.0625 136.756226 203034.921875 144.063019 772767.1875 154.036575 228680.375 155.013336 1120023.125 188.908722 214263.0 258.077454 2193319.75 276.025482 531090.375 276.087311 72193424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344753 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-3-1-2-6(9(15)16)11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=DLADDUXFVDNWKE-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344753 SCANS=1726 58.065819 2246.859131 58.109791 1876.366211 68.050293 3199.321045 69.033943 2814.189209 70.065903 86117.085938 70.06974 4181.234863 71.832573 1882.904053 76.040031 2544.450195 84.081139 2443.575195 86.060516 6068.509277 87.044647 7349.88916 88.034813 2958.862793 88.039917 49653.945312 92.554008 4703.298828 104.070976 13648.00293 105.055237 2370.509766 107.47435 1866.104248 111.627197 2253.95459 114.055344 4976.661133 115.087044 7203.712891 116.070877 169850.59375 122.081291 125024.070312 127.086769 5005.970703 128.070587 14863.946289 132.065536 33135.425781 134.104462 5466.76709 142.049637 5150.723145 142.086426 7604.871094 145.060715 2358.952148 156.1017 6640.4375 160.060364 38952.296875 174.076157 7861.349609 174.097 3715.349121 174.112396 130410.671875 174.127991 2711.791016 178.070847 101746.617188 190.143707 5951.923828 191.102707 25243.65625 191.147247 42409.09375 192.086441 8095.299316 201.123077 13899.008789 202.107651 7126.661133 219.099426 3775.753418 219.117371 2085.066406 219.133743 135082.515625 220.081726 7372.762695 220.117737 146473.15625 220.139633 4046.543701 237.108078 101744.828125 237.144699 217905.546875 238.093384 10114.75293 END IONS BEGIN IONS TITLE=CCMSLIB00016344754 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-3-1-2-6(9(15)16)11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=DLADDUXFVDNWKE-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344754 SCANS=1727 50.14389 3778.526123 52.52877 3831.09668 54.172058 3613.215332 55.623051 3814.450439 60.045052 17465.835938 65.883179 4044.264648 67.913742 4252.792969 68.050247 4290.887207 69.034241 9081.443359 70.06218 8440.046875 70.065857 139314.84375 76.039909 16746.054688 84.081253 12649.975586 86.060577 10751.456055 87.044601 23323.847656 87.056023 8455.65625 88.039864 321395.6875 88.044472 4541.016602 88.355591 4130.022461 92.553864 14532.685547 96.044487 4743.854492 100.075943 5935.206055 101.071068 12535.442383 104.070847 30885.949219 110.05146 4030.195312 114.055344 15124.758789 115.086327 14568.124023 116.070824 253038.625 122.081329 245485.609375 127.086342 13151.50293 128.070587 45994.238281 132.055237 7226.367188 132.065491 222727.40625 133.060745 17692.496094 135.712311 4719.60791 142.049973 26367.605469 142.086136 21870.066406 145.060562 17963.654297 156.101593 15153.177734 160.060349 258946.25 173.091904 6107.634277 174.077362 30471.853516 174.096878 9866.367188 174.112366 381654.875 178.070831 803975.0 191.102478 218768.4375 191.6474 4342.870605 192.08757 26574.912109 192.10199 4935.67627 201.12265 22174.556641 202.070892 5719.913086 202.106842 26767.646484 219.097717 17212.544922 219.133652 383196.53125 219.164597 6729.446777 220.081741 43042.171875 220.117691 497242.71875 237.107849 978978.25 237.144257 424619.15625 237.182388 13763.338867 238.359787 4313.557617 END IONS BEGIN IONS TITLE=CCMSLIB00016344755 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-3-1-2-6(9(15)16)11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=DLADDUXFVDNWKE-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344755 SCANS=1728 56.768082 1603.777588 57.414822 1479.252197 58.74535 1545.628418 60.078091 1828.563477 70.065987 14660.708008 70.632317 1588.418701 80.913483 1686.548462 82.013077 1845.848511 88.039886 22231.398438 89.403053 1789.459839 92.551163 3543.593018 96.930809 1998.15564 101.884491 2027.305298 104.070892 4111.501465 108.020447 1800.609863 116.070801 35423.882812 116.078934 2776.171387 122.081383 24033.517578 127.086723 2673.208496 128.070786 3730.249756 132.06546 18587.183594 133.060883 1856.773315 134.10463 4682.123535 143.973389 1963.904175 151.469254 1930.468994 160.060196 15657.088867 172.319046 2081.834717 174.075729 2360.456299 174.112305 33463.355469 178.07074 59793.78125 178.122818 2751.762695 185.709351 1868.171997 191.102631 14039.819336 191.147186 6993.688477 201.123383 2645.895996 219.100174 2025.121216 219.133682 38362.40625 220.083359 2855.24292 220.117661 42202.09375 220.679092 2277.886719 237.107895 68278.351562 237.144531 48530.339844 247.825272 1868.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016344756 PEPMASS=259.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-3-1-2-6(9(15)16)11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=DLADDUXFVDNWKE-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344756 SCANS=1729 54.569981 2125.456787 58.262329 1827.732544 59.947201 1699.583008 65.571541 1774.232788 67.25663 1748.955322 71.619423 2017.048584 74.566353 1903.686646 74.633324 2276.411621 83.885071 1600.19397 88.16082 1848.10083 89.324112 2134.446777 91.067787 2333.943115 92.549294 4107.487793 92.554947 4374.224121 120.989326 2530.97583 121.721161 1882.220703 138.01619 52961.515625 138.05246 56041.792969 139.384079 1975.053833 144.062988 59846.484375 155.138336 2149.258789 156.06282 15955.65625 170.063843 4644.208984 170.068176 2596.846436 170.078491 108920.875 176.177353 1894.57019 191.040115 20822.632812 191.07637 36333.191406 196.094833 2568.033691 200.052673 71121.195312 214.119263 3147.873047 215.100464 10510.300781 217.966461 2285.406982 218.244766 1914.714478 224.088699 6389.171387 241.07872 5388.489746 241.115387 62426.921875 242.063248 13267.904297 242.099289 48132.605469 258.19339 2131.086182 259.089783 499805.78125 259.126038 326844.78125 259.199829 3732.549316 259.612091 2098.345215 260.124695 4013.726807 END IONS BEGIN IONS TITLE=CCMSLIB00016344757 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-6(9(15)16)2-1-3-11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=NXDVZRDMPQSGEK-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344757 SCANS=1730 58.065819 2246.859131 58.109791 1876.366211 68.050293 3199.321045 69.033943 2814.189209 70.065903 86117.085938 70.06974 4181.234863 71.832573 1882.904053 76.040031 2544.450195 84.081139 2443.575195 86.060516 6068.509277 87.044647 7349.88916 88.034813 2958.862793 88.039917 49653.945312 92.554008 4703.298828 104.070976 13648.00293 105.055237 2370.509766 107.47435 1866.104248 111.627197 2253.95459 114.055344 4976.661133 115.087044 7203.712891 116.070877 169850.59375 122.081291 125024.070312 127.086769 5005.970703 128.070587 14863.946289 132.065536 33135.425781 134.104462 5466.76709 142.049637 5150.723145 142.086426 7604.871094 145.060715 2358.952148 156.1017 6640.4375 160.060364 38952.296875 174.076157 7861.349609 174.097 3715.349121 174.112396 130410.671875 174.127991 2711.791016 178.070847 101746.617188 190.143707 5951.923828 191.102707 25243.65625 191.147247 42409.09375 192.086441 8095.299316 201.123077 13899.008789 202.107651 7126.661133 219.099426 3775.753418 219.117371 2085.066406 219.133743 135082.515625 220.081726 7372.762695 220.117737 146473.15625 220.139633 4046.543701 237.108078 101744.828125 237.144699 217905.546875 238.093384 10114.75293 END IONS BEGIN IONS TITLE=CCMSLIB00016344758 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-6(9(15)16)2-1-3-11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=NXDVZRDMPQSGEK-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344758 SCANS=1731 50.14389 3778.526123 52.52877 3831.09668 54.172058 3613.215332 55.623051 3814.450439 60.045052 17465.835938 65.883179 4044.264648 67.913742 4252.792969 68.050247 4290.887207 69.034241 9081.443359 70.06218 8440.046875 70.065857 139314.84375 76.039909 16746.054688 84.081253 12649.975586 86.060577 10751.456055 87.044601 23323.847656 87.056023 8455.65625 88.039864 321395.6875 88.044472 4541.016602 88.355591 4130.022461 92.553864 14532.685547 96.044487 4743.854492 100.075943 5935.206055 101.071068 12535.442383 104.070847 30885.949219 110.05146 4030.195312 114.055344 15124.758789 115.086327 14568.124023 116.070824 253038.625 122.081329 245485.609375 127.086342 13151.50293 128.070587 45994.238281 132.055237 7226.367188 132.065491 222727.40625 133.060745 17692.496094 135.712311 4719.60791 142.049973 26367.605469 142.086136 21870.066406 145.060562 17963.654297 156.101593 15153.177734 160.060349 258946.25 173.091904 6107.634277 174.077362 30471.853516 174.096878 9866.367188 174.112366 381654.875 178.070831 803975.0 191.102478 218768.4375 191.6474 4342.870605 192.08757 26574.912109 192.10199 4935.67627 201.12265 22174.556641 202.070892 5719.913086 202.106842 26767.646484 219.097717 17212.544922 219.133652 383196.53125 219.164597 6729.446777 220.081741 43042.171875 220.117691 497242.71875 237.107849 978978.25 237.144257 424619.15625 237.182388 13763.338867 238.359787 4313.557617 END IONS BEGIN IONS TITLE=CCMSLIB00016344759 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-6(9(15)16)2-1-3-11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=NXDVZRDMPQSGEK-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344759 SCANS=1732 56.768082 1603.777588 57.414822 1479.252197 58.74535 1545.628418 60.078091 1828.563477 70.065987 14660.708008 70.632317 1588.418701 80.913483 1686.548462 82.013077 1845.848511 88.039886 22231.398438 89.403053 1789.459839 92.551163 3543.593018 96.930809 1998.15564 101.884491 2027.305298 104.070892 4111.501465 108.020447 1800.609863 116.070801 35423.882812 116.078934 2776.171387 122.081383 24033.517578 127.086723 2673.208496 128.070786 3730.249756 132.06546 18587.183594 133.060883 1856.773315 134.10463 4682.123535 143.973389 1963.904175 151.469254 1930.468994 160.060196 15657.088867 172.319046 2081.834717 174.075729 2360.456299 174.112305 33463.355469 178.07074 59793.78125 178.122818 2751.762695 185.709351 1868.171997 191.102631 14039.819336 191.147186 6993.688477 201.123383 2645.895996 219.100174 2025.121216 219.133682 38362.40625 220.083359 2855.24292 220.117661 42202.09375 220.679092 2277.886719 237.107895 68278.351562 237.144531 48530.339844 247.825272 1868.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016344760 PEPMASS=259.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-6(9(15)16)2-1-3-11-4-7(13)8(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m0/s1 INCHIAUX=NXDVZRDMPQSGEK-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344760 SCANS=1733 54.569981 2125.456787 58.262329 1827.732544 59.947201 1699.583008 65.571541 1774.232788 67.25663 1748.955322 71.619423 2017.048584 74.566353 1903.686646 74.633324 2276.411621 83.885071 1600.19397 88.16082 1848.10083 89.324112 2134.446777 91.067787 2333.943115 92.549294 4107.487793 92.554947 4374.224121 120.989326 2530.97583 121.721161 1882.220703 138.01619 52961.515625 138.05246 56041.792969 139.384079 1975.053833 144.062988 59846.484375 155.138336 2149.258789 156.06282 15955.65625 170.063843 4644.208984 170.068176 2596.846436 170.078491 108920.875 176.177353 1894.57019 191.040115 20822.632812 191.07637 36333.191406 196.094833 2568.033691 200.052673 71121.195312 214.119263 3147.873047 215.100464 10510.300781 217.966461 2285.406982 218.244766 1914.714478 224.088699 6389.171387 241.07872 5388.489746 241.115387 62426.921875 242.063248 13267.904297 242.099289 48132.605469 258.19339 2131.086182 259.089783 499805.78125 259.126038 326844.78125 259.199829 3732.549316 259.612091 2098.345215 260.124695 4013.726807 END IONS BEGIN IONS TITLE=CCMSLIB00016344761 PEPMASS=270.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO5/c15-8-12(17)11(16)7-14-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10-12,14-17H,6-8H2,(H,18,19)/t10?,11-,12+/m0/s1 INCHIAUX=NFVLDWZGFQSKST-GLXQMMQGSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344761 SCANS=1734 56.031059 28922.890625 67.532082 24666.169922 69.034233 103588.835938 74.806763 12153.063477 79.629662 13725.915039 86.060654 91491.75 87.044647 258839.09375 91.054893 49745.585938 91.684608 14313.816406 92.550797 73544.796875 103.054611 109017.734375 104.070961 485349.0 105.070137 277587.4375 107.049393 64100.800781 112.621727 13331.80957 117.069633 16827.097656 118.064919 16202.841797 119.073181 23844.367188 120.080963 1053848.75 120.088753 12883.831055 121.064697 17525.191406 122.08094 47552.355469 129.069733 56543.769531 130.065201 49057.230469 131.049133 146563.90625 132.08078 1439853.5 134.09639 1445049.375 134.104813 17889.265625 134.107208 27455.396484 144.080566 56712.382812 146.09642 497572.4375 149.059906 48237.480469 150.09082 44473.273438 158.0961 33503.589844 159.080704 17811.533203 160.111572 26140.554688 161.821198 15588.798828 162.090866 55850.726562 164.106354 22094.949219 166.086075 259664.71875 168.080154 16783.648438 170.096268 165300.359375 178.072083 21881.210938 178.086029 373789.9375 187.804855 14313.045898 188.106781 222155.640625 192.101715 102666.148438 206.117371 1892549.375 206.261383 15270.202148 216.101959 59607.292969 224.127823 10684296.0 224.173523 65302.667969 234.112442 110507.859375 252.122604 399040.4375 253.367126 14691.250977 270.071991 63625.414062 270.13327 9228021.0 270.17981 43196.117188 270.194 61585.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344762 PEPMASS=292.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO5/c15-8-12(17)11(16)7-14-10(13(18)19)6-9-4-2-1-3-5-9/h1-5,10-12,14-17H,6-8H2,(H,18,19)/t10?,11-,12+/m0/s1 INCHIAUX=NFVLDWZGFQSKST-GLXQMMQGSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344762 SCANS=1735 53.280918 149857.46875 57.07132 151616.140625 57.355251 193062.265625 64.128052 174479.453125 72.816399 161470.40625 73.028053 474042.875 79.077553 188007.25 92.552147 903208.0 144.062958 3085022.75 147.214432 271963.40625 246.110809 400671.875 274.104797 2824724.0 292.047882 615434.6875 292.115173 99693472.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344763 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO5/c11-5-8(13)7(12)4-10-3-1-2-6(10)9(14)15/h6-8,11-13H,1-5H2,(H,14,15)/t6?,7-,8+/m0/s1 INCHIAUX=XHINWZJRFVRUAD-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344763 SCANS=1736 50.0392 3150.134277 51.902908 2659.172607 54.988861 3069.644531 55.028622 3376.669434 56.82357 2917.867432 64.800972 2850.464844 68.68895 3033.314453 69.034203 7047.376465 70.065773 36482.859375 84.081337 36282.371094 87.044594 12204.898438 88.03981 5125.65918 92.553123 7951.8125 96.081284 5064.382324 100.039398 5553.587402 100.075912 22730.355469 106.179893 3151.574707 112.076103 5905.044922 114.055428 7639.944336 114.091949 6981.003418 116.070808 36399.148438 128.03418 5449.120117 128.060944 6212.094238 128.070663 161518.390625 142.049164 5319.536133 142.086136 71159.9375 146.043915 7970.788574 156.10173 30647.296875 160.060318 49084.816406 169.122681 3102.845703 174.076797 31332.646484 174.112335 1437229.125 174.137833 5704.35498 174.144531 13434.727539 175.337753 3603.262695 178.070663 11358.977539 184.096588 10211.454102 192.086472 33075.757812 202.08989 6893.859375 202.107239 87073.125 210.769867 3563.581299 220.060577 6769.229004 220.082214 49039.726562 220.117691 1850614.375 220.162094 13095.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016344764 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO5/c11-5-8(13)7(12)4-10-3-1-2-6(10)9(14)15/h6-8,11-13H,1-5H2,(H,14,15)/t6?,7-,8+/m0/s1 INCHIAUX=XHINWZJRFVRUAD-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344764 SCANS=1737 52.542889 64735.375 58.774429 74160.21875 69.034187 128111.140625 70.065773 690052.6875 71.495399 77427.195312 73.02388 80836.664062 84.081444 567915.75 87.044609 184184.875 92.552383 645536.375 100.075897 330475.125 114.091637 108593.210938 116.07093 560560.0625 128.070602 2577029.0 142.086319 1296940.5 156.10173 408619.25 170.847595 86169.679688 173.600082 78354.28125 174.112335 22234748.0 184.096756 201158.8125 191.191635 92375.289062 202.107361 1320182.0 220.117706 29864108.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344765 PEPMASS=242.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO5/c11-5-8(13)7(12)4-10-3-1-2-6(10)9(14)15/h6-8,11-13H,1-5H2,(H,14,15)/t6?,7-,8+/m0/s1 INCHIAUX=XHINWZJRFVRUAD-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344765 SCANS=1738 54.371731 106600.039062 60.016232 121887.671875 60.524391 111610.546875 74.110184 125503.023438 87.062576 123206.984375 92.55246 310799.0 96.138947 110363.734375 134.057404 300012.53125 134.909622 117499.664062 136.073669 684207.3125 174.111679 313116.4375 196.094193 648170.0 219.44931 143078.90625 224.089096 6497460.0 224.111252 294311.15625 242.099487 47425608.0 246.019547 122906.125 258.945892 130021.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016344766 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_D-Erythrose (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO5/c11-5-8(13)7(12)4-10-3-1-2-6(10)9(14)15/h6-8,11-13H,1-5H2,(H,14,15)/t6?,7-,8+/m0/s1 INCHIAUX=XHINWZJRFVRUAD-ZHFSPANRSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344766 SCANS=1739 58.065819 2246.859131 58.109791 1876.366211 68.050293 3199.321045 69.033943 2814.189209 70.065903 86117.085938 70.06974 4181.234863 71.832573 1882.904053 76.040031 2544.450195 84.081139 2443.575195 86.060516 6068.509277 87.044647 7349.88916 88.034813 2958.862793 88.039917 49653.945312 92.554008 4703.298828 104.070976 13648.00293 105.055237 2370.509766 107.47435 1866.104248 111.627197 2253.95459 114.055344 4976.661133 115.087044 7203.712891 116.070877 169850.59375 122.081291 125024.070312 127.086769 5005.970703 128.070587 14863.946289 132.065536 33135.425781 134.104462 5466.76709 142.049637 5150.723145 142.086426 7604.871094 145.060715 2358.952148 156.1017 6640.4375 160.060364 38952.296875 174.076157 7861.349609 174.097 3715.349121 174.112396 130410.671875 174.127991 2711.791016 178.070847 101746.617188 190.143707 5951.923828 191.102707 25243.65625 191.147247 42409.09375 192.086441 8095.299316 201.123077 13899.008789 202.107651 7126.661133 219.099426 3775.753418 219.117371 2085.066406 219.133743 135082.515625 220.081726 7372.762695 220.117737 146473.15625 220.139633 4046.543701 237.108078 101744.828125 237.144699 217905.546875 238.093384 10114.75293 END IONS BEGIN IONS TITLE=CCMSLIB00016344767 PEPMASS=210.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H15NO6/c9-2-4(7(13)14)8-1-5(11)6(12)3-10/h4-6,8-12H,1-3H2,(H,13,14)/t4?,5-,6+/m0/s1 INCHIAUX=KFUSHQHKWMWTRC-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344767 SCANS=1740 51.763161 8927.482422 55.56686 9524.416992 56.050301 11703.985352 58.06591 33086.019531 60.045269 100995.460938 61.02927 14753.317383 67.735558 11165.904297 68.050613 12038.62793 69.03421 80222.015625 72.045181 93766.078125 72.049042 14279.389648 74.060753 218973.40625 82.065643 23736.554688 86.060471 88705.671875 87.039688 19444.181641 87.044617 210379.421875 88.039909 139336.21875 90.055542 108643.289062 92.550819 35937.933594 94.727814 10565.380859 100.075928 80946.265625 102.055397 28373.472656 104.070953 64844.300781 106.050194 248122.78125 110.060471 79800.867188 112.07608 22000.978516 118.050079 638720.375 118.05867 21783.363281 128.070709 164025.25 130.086761 13386.463867 132.065521 95695.445312 144.065491 24492.689453 146.069138 27499.402344 146.08107 880479.5 146.093094 15750.010742 156.065292 89762.601562 164.09166 3106870.75 174.075958 331714.90625 186.457886 13278.326172 192.068695 22739.943359 192.086487 680677.0625 192.104523 14618.092773 210.055618 39094.578125 210.097015 4888514.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344768 PEPMASS=232.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H15NO6/c9-2-4(7(13)14)8-1-5(11)6(12)3-10/h4-6,8-12H,1-3H2,(H,13,14)/t4?,5-,6+/m0/s1 INCHIAUX=KFUSHQHKWMWTRC-DUAGOPDLSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344768 SCANS=1741 52.211182 15084.631836 58.01936 26036.78125 77.313507 15073.088867 92.551224 39441.003906 114.107117 18587.697266 130.951752 19023.023438 167.102295 17511.773438 178.133606 17810.128906 186.073807 48793.65625 188.088089 26468.152344 191.07666 22395.646484 202.068344 1108207.375 214.068298 255988.515625 232.078873 8568818.0 232.126404 53511.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016344769 PEPMASS=224.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C8H17NO6/c1-4(11)7(8(14)15)9-2-5(12)6(13)3-10/h4-7,9-13H,2-3H2,1H3,(H,14,15)/t4?,5-,6+,7?/m0/s1 INCHIAUX=HPKCROZLNUXKBM-BJBIKLFWSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344769 SCANS=1742 51.332981 2215.154541 56.050549 3610.421875 62.683578 2032.139038 69.034416 6591.390137 70.066116 3730.927002 74.060799 14013.820312 82.066078 2946.806152 86.060692 31903.976562 87.04464 20318.697266 88.040131 5974.86084 88.076317 11286.176758 92.549301 5279.647461 92.554909 5427.564453 98.061073 3304.640869 100.076271 9872.466797 101.060066 4566.005371 102.055313 18423.189453 104.071213 7910.63623 114.055267 7238.211426 116.070831 6166.531738 120.065819 18635.152344 121.065613 2736.862061 122.081444 3746.473389 123.06797 3130.23584 124.075821 18762.539062 130.086487 4225.902344 132.065567 38612.46875 133.031845 6993.452148 133.10112 15283.993164 134.081009 3151.306152 138.092072 3398.383789 142.086487 20917.595703 144.065521 5078.866699 146.044708 2840.502441 146.080704 5047.041016 154.907471 7988.306152 155.974762 4310.072754 159.969543 4821.134766 160.096756 107919.15625 160.110275 4750.09668 165.110001 6706.743164 176.127609 4158.193848 177.956177 3954.807373 178.074966 3512.394531 178.090302 10239.448242 178.107346 319925.59375 178.121262 13278.02832 180.086441 5897.177246 180.111954 2673.583008 182.902328 100248.882812 188.09169 38657.574219 196.079651 4413.519043 200.91214 7745.629883 206.040344 2783.904053 206.084335 12184.625977 206.102005 104202.632812 206.120575 5867.641113 224.11261 577637.5 224.1604 5083.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016344770 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H20N2O5/c18-8-14(20)13(19)7-17-12(15(21)22)5-9-6-16-11-4-2-1-3-10(9)11/h1-4,6,12-14,16-20H,5,7-8H2,(H,21,22)/t12?,13-,14+/m0/s1 INCHIAUX=DQROXPHUYXPZNL-KFTPUPIBSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344770 SCANS=1743 52.18103 122833.40625 60.045059 231281.09375 76.039902 221585.359375 76.320503 148268.578125 86.060463 284646.59375 88.039864 6215734.0 92.548927 415968.71875 104.070763 499406.1875 118.065308 682424.3125 122.081322 3940836.25 132.065964 2153152.0 132.080765 13058791.0 142.049973 678700.4375 144.08075 3022623.25 146.059967 11092320.0 149.946609 146190.4375 160.060425 3626184.75 160.073975 379033.65625 170.059906 822751.125 174.342026 157893.203125 178.070831 15955965.0 180.998672 166802.03125 188.07045 31237042.0 263.138672 4062277.0 309.111633 636831.6875 309.14389 20542846.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344771 PEPMASS=331.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H20N2O5/c18-8-14(20)13(19)7-17-12(15(21)22)5-9-6-16-11-4-2-1-3-10(9)11/h1-4,6,12-14,16-20H,5,7-8H2,(H,21,22)/t12?,13-,14+/m0/s1 INCHIAUX=DQROXPHUYXPZNL-KFTPUPIBSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344771 SCANS=1744 58.086651 100259.5 68.947792 115120.710938 82.780403 176776.296875 92.550056 376354.03125 92.555283 165432.296875 113.02124 187796.71875 139.688843 108781.257812 144.063141 1955607.25 156.063004 2559484.25 166.684036 118970.070312 182.042252 245688.5625 182.057587 3685728.0 200.05278 8658811.0 210.052216 3622174.5 216.36763 117999.578125 287.135437 130842.117188 307.447083 127351.671875 313.115051 1125959.5 325.2948 120609.109375 331.126007 46190348.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344772 PEPMASS=286.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO6/c15-7-12(18)11(17)6-14-10(13(19)20)5-8-1-3-9(16)4-2-8/h1-4,10-12,14-18H,5-7H2,(H,19,20)/t10?,11-,12+/m0/s1 INCHIAUX=ZAPDVBXCDWELND-GLXQMMQGSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344772 SCANS=1745 60.029659 5939.641113 68.050117 4882.637695 68.961647 4823.11084 69.034019 18278.03125 73.638779 4929.950684 82.1866 4877.085938 85.058479 5847.834961 86.060707 33902.070312 87.040657 4889.223145 87.044693 57694.925781 91.054863 12330.069336 92.547897 11149.973633 92.554024 21758.957031 95.049423 14764.297852 95.440697 5465.650879 96.130524 5823.744141 104.070999 166442.40625 107.049629 22791.599609 119.049301 104272.1875 121.064949 172060.515625 122.072449 13174.356445 122.081337 235333.140625 123.034973 8883.581055 123.044144 245068.296875 123.669769 5514.022949 135.068008 25809.783203 136.075623 161811.15625 137.449081 5977.492188 145.064453 17927.935547 146.060196 12528.876953 147.044052 207555.53125 148.075577 340611.71875 148.087784 7576.932617 150.091339 326789.5625 150.100937 3886.144043 150.508896 5400.203613 160.075119 10394.182617 162.091324 79646.765625 165.054489 431184.03125 166.03447 4871.739258 166.086441 13127.573242 178.086807 10021.095703 182.080582 39783.773438 184.075089 6791.549805 186.091492 37153.589844 194.0811 90552.890625 199.801788 5390.736816 201.795334 5822.495605 202.045105 6699.28125 204.101349 28319.267578 208.097198 15664.068359 222.112274 408989.53125 240.072632 19270.638672 240.122726 2701877.0 250.107315 18952.613281 250.154327 5840.853027 268.117767 80439.585938 268.16507 15316.905273 286.062103 24269.873047 286.128174 2567574.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344773 PEPMASS=308.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO6/c15-7-12(18)11(17)6-14-10(13(19)20)5-8-1-3-9(16)4-2-8/h1-4,10-12,14-18H,5-7H2,(H,19,20)/t10?,11-,12+/m0/s1 INCHIAUX=ZAPDVBXCDWELND-GLXQMMQGSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344773 SCANS=1746 59.624439 22562.962891 73.785202 25000.449219 74.055977 22732.207031 77.026718 69781.625 78.712517 23793.638672 92.548462 106685.242188 92.555 109430.015625 98.995163 32635.28125 128.646698 25508.410156 144.06308 780998.9375 144.074631 37925.742188 161.147537 25120.84375 220.167572 30150.65625 220.400085 27635.648438 262.10495 67498.570312 290.099243 362896.1875 308.036285 116844.3125 308.050323 78857.75 308.109741 15881807.0 308.168549 74390.726562 308.183624 107901.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016344774 PEPMASS=222.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5/c1-5(2)8(9(14)15)10-3-6(12)7(13)4-11/h5-8,10-13H,3-4H2,1-2H3,(H,14,15)/t6-,7+,8?/m0/s1 INCHIAUX=RDRWAVXWDDQLBN-KJFJCRTCSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344774 SCANS=1747 52.40789 11535.504883 55.055248 19411.792969 55.532471 23985.050781 55.790379 12914.088867 55.962849 10359.339844 58.417561 11678.05957 61.029369 15464.424805 61.104679 12955.487305 63.491211 10985.202148 65.955551 13060.332031 68.049896 19086.705078 69.03421 63452.84375 70.066147 24844.900391 71.982819 134799.25 72.081512 235915.640625 84.08136 235797.765625 86.015411 105969.617188 86.060493 47605.914062 86.091812 26720.578125 86.097023 522684.75 87.04467 169364.8125 90.97718 298879.375 92.549553 59600.082031 92.555656 33245.277344 98.096809 176979.15625 102.091713 148937.390625 104.070953 411149.71875 104.077873 18232.365234 110.096268 15436.191406 111.184433 13489.583008 112.112648 17594.40625 114.091454 34751.34375 116.107353 27974.146484 118.086327 122538.460938 122.096024 41873.167969 130.086319 342742.25 140.106674 100263.546875 144.101944 31632.816406 156.227982 19560.287109 158.117477 1121890.5 176.096024 109803.953125 176.103378 80224.5625 176.128021 14179735.0 176.153595 78792.617188 176.159821 97041.109375 186.112503 43329.890625 204.122986 189710.4375 222.133392 9023028.0 244.116806 15328.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016344775 PEPMASS=244.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO5/c1-5(2)8(9(14)15)10-3-6(12)7(13)4-11/h5-8,10-13H,3-4H2,1-2H3,(H,14,15)/t6-,7+,8?/m0/s1 INCHIAUX=RDRWAVXWDDQLBN-KJFJCRTCSA-N PUBMED=D-Erythrose_Amine_Batch1_P7_A7.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344775 SCANS=1748 61.027721 102695.554688 78.825447 49839.78125 90.0448 42024.679688 92.551537 91138.976562 134.977539 48982.714844 144.063095 2041209.625 160.136932 49520.699219 198.110703 220324.671875 226.104691 633557.75 242.331543 48875.789062 244.062668 432498.40625 244.074127 132018.09375 244.115295 47188688.0 244.156723 289876.875 244.167496 319290.5625 244.181747 127136.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016344776 PEPMASS=400.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(23(27)28)18-17-19-22(25)26/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28) INCHIAUX=NBNBTIGWPPZXGP-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344776 SCANS=1749 55.018581 18599.898438 57.070789 95278.0625 63.533321 11696.514648 66.852966 12585.460938 70.065697 42617.296875 71.086304 97158.28125 82.540192 13601.503906 84.081329 166732.09375 85.101646 96256.34375 92.551483 26561.109375 93.016632 14910.21875 98.060417 1191058.625 98.065819 20269.775391 98.06974 20772.863281 98.096779 18601.990234 99.044403 69848.375 100.083214 32209.46875 107.133377 13994.723633 111.245972 12115.555664 112.075897 783955.0625 112.082413 11317.658203 116.070793 254479.03125 126.091476 19741.060547 128.106613 13639.077148 129.3396 12832.867188 130.086105 82934.84375 144.065399 1479469.625 144.074356 23480.505859 144.101837 37490.140625 145.048706 31369.919922 146.954926 15445.523438 160.087173 27528.828125 162.07576 165574.1875 168.677277 12759.839844 170.07132 16725.736328 193.868225 16880.683594 206.056808 15179.367188 256.298767 91088.976562 262.133667 28421.027344 279.093262 160109.9375 280.14447 21842.599609 282.313721 19634.419922 294.281738 28931.912109 294.315094 594630.0625 312.326508 32476.470703 322.312744 19776.826172 326.304962 24216.970703 336.283783 18605.560547 336.325409 532631.1875 337.32016 33865.164062 340.320618 220392.203125 354.335999 6663689.0 358.328247 20645.248047 368.351196 16827.673828 382.331055 1452560.375 382.375366 41689.6875 383.326233 99376.421875 400.203705 275800.0625 400.228363 92937.484375 400.254242 74058.242188 400.341431 14774214.0 400.429077 59172.015625 400.450989 103692.953125 400.482819 31717.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016344777 PEPMASS=400.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(23(27)28)18-17-19-22(25)26/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28) INCHIAUX=NBNBTIGWPPZXGP-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344777 SCANS=1750 56.23217 15096.061523 57.0704 65898.46875 71.086342 100882.460938 84.081337 134274.421875 85.101387 46537.074219 92.550583 20987.185547 98.060417 1151788.25 98.066917 44511.414062 99.044067 56762.5 100.083542 26608.498047 112.07589 769978.5625 114.944313 16805.224609 116.07061 247307.0 130.086166 102755.59375 144.065384 1569839.375 145.048843 56388.265625 162.075607 158174.359375 256.299164 67101.03125 282.314026 27569.316406 294.314911 471088.53125 336.325256 549397.75 351.127136 22271.910156 354.335846 7530655.5 364.315338 21376.697266 367.898224 24484.082031 382.279449 33280.742188 382.330719 1799388.875 400.201263 37069.191406 400.233093 124731.375 400.253998 105644.984375 400.341339 16952530.0 400.428131 98236.554688 400.450714 111364.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016344778 PEPMASS=406.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-20-24-18-19-25(28)26(23-24)29-2/h18-19,23,27-28H,3-17,20-22H2,1-2H3 INCHIAUX=YTQSJHSEOUKJLC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344778 SCANS=1751 64.262032 14332.365234 91.054703 291805.0625 92.551407 30488.765625 95.04953 201604.75 101.589752 17591.501953 119.049202 724813.625 119.061813 18128.625 123.080307 63984.0 136.051849 110365.375 137.059433 299069.3125 139.0755 14310.529297 151.049866 86469.523438 151.054977 61191.699219 151.075165 12461866.0 151.095352 74582.515625 151.100586 87431.375 151.114807 20407.091797 166.859299 13986.546875 191.242126 13044.125977 208.556961 15615.824219 223.638962 14370.802734 256.299225 276960.75 268.299286 325302.03125 270.315399 130513.445312 282.314636 116994.265625 331.282806 18856.091797 368.035126 15306.688477 370.310242 27730.966797 406.254669 67903.257812 406.280518 33929.277344 406.367126 9622950.0 406.479645 60381.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016344779 PEPMASS=406.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-20-24-18-19-25(28)26(23-24)29-2/h18-19,23,27-28H,3-17,20-22H2,1-2H3 INCHIAUX=YTQSJHSEOUKJLC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344779 SCANS=1752 65.039253 18811.986328 71.086487 17635.673828 91.054703 589435.5625 92.548309 23642.201172 92.554359 46361.820312 95.049583 391316.28125 95.690773 13078.024414 95.994888 14582.234375 101.589958 34420.5 103.62384 14915.787109 105.07029 83583.03125 107.049393 14609.301758 119.049263 1216142.375 120.080551 48256.707031 121.211838 14126.861328 123.080421 102765.125 132.080734 223893.59375 134.096329 437079.71875 136.05188 176258.328125 137.059357 141902.3125 139.075256 40353.796875 147.97348 16055.405273 150.091141 22718.740234 151.035583 35043.15625 151.049759 160114.234375 151.055511 109665.382812 151.075226 21659916.0 151.095459 131286.859375 151.100418 152471.546875 151.108215 60516.476562 151.128448 28010.386719 190.090942 18365.851562 190.481262 16942.830078 256.299652 507335.96875 261.089447 16843.154297 268.299133 464083.5625 356.33075 240810.1875 388.759491 16025.734375 406.254578 103763.914062 406.280884 67040.757812 406.367249 16026227.0 406.478821 103947.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016344780 PEPMASS=406.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-20-24-18-19-25(28)26(23-24)29-2/h18-19,23,27-28H,3-17,20-22H2,1-2H3 INCHIAUX=YTQSJHSEOUKJLC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344780 SCANS=1753 71.086143 79120.515625 71.503738 54184.988281 76.976463 61635.734375 78.161598 63290.820312 91.049026 119568.9375 91.054703 1930381.0 92.551361 83565.015625 95.049568 1315299.5 96.485992 60549.191406 101.589653 128993.1875 105.069656 75648.742188 119.049248 4846292.0 123.080177 432330.5625 134.096283 122151.53125 136.051666 684307.0 137.059586 735318.375 139.075012 155339.25 151.042557 201310.984375 151.04982 569574.25 151.055374 401791.6875 151.075195 80790648.0 151.09549 403385.03125 151.100677 574153.125 151.107452 187270.75 151.114395 103506.796875 256.299652 1688987.375 268.299255 1899072.125 270.313934 106455.046875 282.315552 164521.90625 406.254761 392786.0 406.281067 249252.546875 406.367218 57473488.0 406.47876 382719.59375 415.094177 86430.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016344781 PEPMASS=406.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C26H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-20-24-18-19-25(28)26(23-24)29-2/h18-19,23,27-28H,3-17,20-22H2,1-2H3 INCHIAUX=YTQSJHSEOUKJLC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344781 SCANS=1754 63.284439 2248.517578 67.857758 2422.73291 91.054161 16674.109375 92.55365 4427.09082 95.049461 9899.21875 119.049294 42909.902344 123.080429 6333.721191 132.080826 2851.968994 134.096527 5551.900391 136.051483 4008.22998 137.059662 8027.828613 149.044556 6173.132324 151.042099 3498.762207 151.075211 783407.625 160.131805 2526.228271 167.055222 34690.179688 173.050751 2597.953369 183.206421 3035.648682 223.063293 86552.984375 225.042496 46433.800781 227.021698 6480.216309 237.724869 2925.973877 239.642899 3047.94458 248.236786 2542.733398 256.300323 19023.503906 268.29953 19830.923828 281.050537 2618.996582 285.010559 3439.358154 297.081177 12461.671875 299.061127 45943.683594 355.068054 4011.000732 406.31073 3956.737061 406.367279 548345.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344782 PEPMASS=433.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24-19-17-23(18-20-24)26(31)28-22-25(29)30/h17-20,27H,2-16,21-22H2,1H3,(H,28,31)(H,29,30) INCHIAUX=MWVRDYYCKWCVCZ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344782 SCANS=1755 53.29282 2528.820312 55.634022 2449.208496 57.07069 11527.794922 66.41111 2698.439209 69.07045 3486.2771 71.086243 12080.551758 82.308792 2346.036621 83.086258 4104.717773 85.101593 7147.768066 89.576202 5071.224121 92.550133 15462.546875 94.065468 16424.359375 106.065392 9135.996094 120.044479 332381.6875 122.060097 21650.740234 128.10701 6666.030273 134.060028 22820.833984 136.13298 2964.687744 145.133377 55480.753906 149.069733 3303.935547 153.062286 2854.661133 187.24736 2830.654785 195.076385 62152.722656 296.219635 5561.136719 330.314209 9621.359375 332.330841 8589.81543 358.309662 2004221.625 358.403107 13114.650391 369.116425 3158.350586 433.341461 403348.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016344783 PEPMASS=433.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24-19-17-23(18-20-24)26(31)28-22-25(29)30/h17-20,27H,2-16,21-22H2,1H3,(H,28,31)(H,29,30) INCHIAUX=MWVRDYYCKWCVCZ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344783 SCANS=1756 51.459911 34807.566406 55.055012 53411.082031 55.58128 44279.066406 57.07074 301804.8125 69.070518 189912.453125 71.086243 323646.75 83.085968 149213.9375 85.10186 302371.09375 89.575256 198683.9375 92.552101 74962.046875 93.901077 50836.597656 94.065498 551482.75 97.101547 154031.9375 106.065338 339196.03125 120.044502 9858081.0 122.060066 1058903.0 134.059982 1183421.5 195.076477 1610241.5 196.711777 45927.402344 203.469986 45090.097656 274.216644 102790.648438 288.233124 78322.046875 302.246857 108115.8125 316.263733 83667.726562 330.314484 549450.6875 332.329834 278454.875 340.299561 81244.335938 358.216248 622397.3125 358.309845 103785496.0 358.403198 636433.6875 358.483582 96862.984375 359.314606 119070.546875 415.331543 62849.585938 433.341949 9698533.0 458.085907 64890.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016344784 PEPMASS=433.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C26H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-24-19-17-23(18-20-24)26(31)28-22-25(29)30/h17-20,27H,2-16,21-22H2,1H3,(H,28,31)(H,29,30) INCHIAUX=MWVRDYYCKWCVCZ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344784 SCANS=1757 51.303848 7245.873047 53.39603 7428.315918 55.054871 29150.638672 57.07082 63682.90625 69.070671 74792.515625 71.086166 51426.925781 71.089172 10303.480469 79.217453 8762.099609 83.08609 73765.617188 85.101433 32558.40625 85.204468 8002.244141 89.343933 8854.023438 89.575119 55565.5625 92.551399 16943.705078 94.065514 133163.96875 94.504211 9214.40625 97.10157 68834.09375 105.058617 12347.743164 106.06543 131675.0 108.080513 13039.271484 111.117027 15878.541016 118.088112 13097.257812 120.044441 1330676.0 120.051987 23145.765625 122.06002 397648.21875 122.069031 16905.03125 134.059937 423725.34375 134.070038 22913.923828 178.251663 10635.80957 195.076065 215113.609375 207.07608 21184.292969 246.185226 16740.740234 260.200897 26457.677734 274.216431 27738.501953 288.232361 27722.546875 302.247284 17350.033203 316.260925 25355.806641 330.315216 153502.0625 332.330933 35166.523438 340.297638 26801.466797 358.189301 72363.164062 358.216003 160419.984375 358.309662 28987016.0 358.38208 143825.546875 358.402893 185379.046875 358.482605 26343.0 359.314636 27290.960938 415.329071 12817.654297 433.341644 1176778.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344785 PEPMASS=459.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C28H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-27(28(32)33)20-23-22-30-26-18-17-24(31)21-25(23)26/h17-18,21-22,27,29-31H,2-16,19-20H2,1H3,(H,32,33)/t27-/m0/s1 INCHIAUX=NIWCABICDCAUCG-MHZLTWQESA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344785 SCANS=1758 50.667419 12044.787109 51.01561 31467.183594 51.039589 270126.15625 52.640221 13731.341797 52.690151 12830.393555 57.070621 43887.253906 60.045189 107202.0625 62.572239 14848.727539 71.086113 56150.554688 74.024368 23479.205078 74.830093 14399.537109 85.101784 37060.152344 88.039833 1133616.375 88.04451 16173.708008 92.553589 18625.521484 99.663261 17205.558594 103.054779 27027.806641 116.035767 16397.460938 120.081177 44573.457031 130.065002 28319.527344 131.048859 20557.230469 131.141083 17131.359375 132.080887 53214.0 133.052475 29226.220703 134.05983 281815.15625 136.343048 14607.3125 146.05957 78696.570312 147.89534 16190.666992 148.043594 29610.708984 148.050919 93588.601562 148.05603 58631.394531 148.0755 12674046.0 148.099899 93588.492188 158.05957 105601.234375 159.067993 44663.191406 160.03923 34371.617188 160.075455 899690.125 160.088837 35735.519531 162.054688 3726800.75 175.086426 16910.576172 176.070343 18743.544922 186.054596 364382.71875 194.4758 15860.625 204.025452 77555.90625 204.065262 11915078.0 256.299255 259546.625 266.284241 31025.173828 269.667084 19653.826172 301.604187 16792.070312 312.289124 1681249.0 314.305328 26814.492188 384.328186 44205.507812 396.31723 20117.259766 413.351654 451710.46875 442.32254 176364.953125 459.3573 5251169.0 461.739929 18758.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016344786 PEPMASS=459.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C28H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-27(28(32)33)20-23-22-30-26-18-17-24(31)21-25(23)26/h17-18,21-22,27,29-31H,2-16,19-20H2,1H3,(H,32,33)/t27-/m0/s1 INCHIAUX=NIWCABICDCAUCG-MHZLTWQESA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344786 SCANS=1759 50.1008 26359.421875 51.015678 30309.738281 51.03698 65764.4375 51.039619 664859.1875 57.07061 110923.3125 60.045311 173270.984375 62.60289 23613.269531 65.141029 24025.476562 68.578148 25740.800781 71.086067 85588.953125 74.0243 42031.746094 85.101547 98917.492188 88.039871 1832460.0 88.044479 25758.326172 92.547737 60502.523438 92.553993 137762.71875 103.054733 40542.433594 113.606033 29974.509766 120.080673 106516.679688 131.049255 67749.265625 132.080521 44360.597656 133.052292 101683.304688 134.059967 551515.6875 146.059921 69681.398438 148.050858 176107.265625 148.056732 76162.335938 148.075546 23299610.0 148.099854 159165.109375 148.107101 58715.753906 158.059738 198284.25 159.067276 61163.417969 160.039261 48860.476562 160.075607 1569617.25 160.089096 69117.351562 162.054794 6180127.5 176.070984 44576.273438 186.054672 530941.9375 204.025314 145256.984375 204.065369 21881136.0 209.733459 40457.476562 250.936935 30595.591797 256.2995 530442.0 312.289154 3026196.25 313.127228 32339.041016 314.304199 45376.609375 349.888153 38342.585938 380.926331 33223.953125 413.352051 637748.875 459.223358 99502.132812 459.357452 12576666.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344787 PEPMASS=370.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-22-19-16-17-20-23(25)26/h24H,2-22H2,1H3,(H,25,26) INCHIAUX=YTBSUTOHCKWJFO-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344787 SCANS=1760 57.070889 180941.484375 60.285011 30793.71875 67.81868 28136.71875 69.067207 42859.660156 69.070587 515437.5625 71.08625 197422.328125 73.065376 68382.265625 79.054581 80438.390625 82.946342 29161.607422 85.101753 194217.15625 92.552139 188659.875 92.589417 92518.664062 96.0811 129535.578125 97.065147 245298.71875 102.002327 30355.808594 114.079559 46638.523438 114.091507 2602414.25 114.097816 47912.273438 115.075394 272778.03125 128.106628 106421.109375 132.102005 303644.5625 139.795013 35592.945312 148.922989 34631.777344 174.202057 38067.972656 200.356506 30522.300781 254.282959 109878.328125 256.299683 490221.625 311.351166 79932.015625 324.325562 71628.492188 324.362457 59041.191406 334.345337 109421.359375 352.356628 2985097.5 370.187683 54861.863281 370.215637 61665.472656 370.242035 113204.828125 370.269501 352220.34375 370.289337 252157.625 370.367157 52837604.0 370.44516 262040.578125 370.464569 397676.09375 370.491791 122715.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016344788 PEPMASS=370.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-22-19-16-17-20-23(25)26/h24H,2-22H2,1H3,(H,25,26) INCHIAUX=YTBSUTOHCKWJFO-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344788 SCANS=1761 53.356609 16598.533203 57.070721 184935.453125 61.74828 15018.861328 65.021248 22731.03125 69.067253 28692.150391 69.070633 381870.625 71.083092 18961.691406 71.086212 196650.390625 73.065277 54281.839844 79.054703 65632.546875 85.101753 120595.90625 91.858627 17041.578125 92.552254 106590.703125 92.589462 53992.535156 96.081146 93245.179688 97.065208 162160.015625 114.091499 1706262.375 114.097748 30042.414062 115.07531 132835.59375 128.106979 59552.324219 130.800217 21886.683594 132.101654 206752.578125 208.383667 21423.892578 240.184692 18880.541016 254.283936 67007.765625 256.299408 303862.25 265.243896 24398.601562 324.362183 82370.046875 334.34552 96994.140625 352.356598 2071622.0 370.188751 29505.363281 370.242218 73274.867188 370.269928 228990.203125 370.289307 167589.21875 370.367157 31192700.0 370.444763 167177.65625 370.464539 216936.8125 370.491943 83724.03125 370.519348 36764.003906 374.094086 24921.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344789 PEPMASS=370.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C23H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-22-19-16-17-20-23(25)26/h24H,2-22H2,1H3,(H,25,26) INCHIAUX=YTBSUTOHCKWJFO-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344789 SCANS=1762 55.69099 1929.245972 57.070492 4817.125488 69.07061 3560.803223 71.085953 2691.081055 85.101578 2088.341064 92.381042 2160.493164 92.550682 12092.210938 95.085701 2759.197754 97.065224 4171.958984 114.091568 25393.660156 115.59243 3027.947021 117.069809 11618.400391 132.101776 2898.703369 142.158524 3355.766602 149.21405 2212.730469 242.239227 2483.510742 256.298126 4998.152344 324.361816 2844.473633 335.218597 3244.310547 352.356415 26925.816406 352.394745 5409.699707 352.559448 2231.029297 370.268738 5505.283203 370.36676 618778.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344790 PEPMASS=427.388 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-22-19-17-20-24(25(29)30)27-23(2)28/h24,26H,3-22H2,1-2H3,(H,27,28)(H,29,30)/t24-/m0/s1 INCHIAUX=GVGWFUDXBJWMLP-DEOSSOPVSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344790 SCANS=1763 52.59951 48402.671875 57.070438 50009.664062 58.193211 44646.308594 58.267639 56079.832031 58.465351 47324.546875 60.044891 130424.75 71.085983 74442.34375 72.044792 62960.390625 84.081299 6346042.0 85.065086 223633.078125 85.101227 64093.191406 86.096947 320853.09375 92.548576 106637.46875 92.554626 127380.890625 98.096413 182717.390625 102.091591 106970.835938 106.845108 124178.367188 112.075546 84007.5 113.625801 60620.003906 117.937698 67203.34375 126.082603 93833.921875 126.091217 1039990.0625 128.106537 161783.171875 129.102127 383327.0625 130.086151 3745175.25 130.094925 70649.382812 154.085236 79450.1875 172.096146 499022.71875 176.768509 64748.511719 189.122818 62183.234375 221.550018 66532.132812 256.299011 679382.375 290.885315 68063.03125 308.330658 187368.109375 322.345978 8162374.0 324.361084 575118.6875 339.370514 79957.882812 340.356567 1652382.625 349.356476 184477.171875 350.341034 210709.046875 367.36734 2695768.5 368.352081 172866.625 383.399231 512010.9375 385.302032 79292.695312 385.37796 2994045.25 391.366394 193172.578125 409.378998 189984.609375 427.267578 301233.25 427.388458 50870804.0 427.508972 292221.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016344791 PEPMASS=427.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-22-19-17-20-24(25(29)30)27-23(2)28/h24,26H,3-22H2,1-2H3,(H,27,28)(H,29,30)/t24-/m0/s1 INCHIAUX=GVGWFUDXBJWMLP-DEOSSOPVSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344791 SCANS=1764 54.256222 15457.895508 56.05027 39852.171875 57.07056 61235.121094 57.76651 13291.170898 60.045292 93100.9375 64.742683 20679.691406 67.054947 42130.710938 69.070534 49460.03125 71.086258 80631.765625 71.104523 13859.594727 72.045227 37191.898438 74.024208 26625.576172 74.865044 16879.605469 80.585136 18274.835938 81.178627 16051.873047 84.071007 47247.097656 84.08136 6991254.5 85.065331 218632.96875 85.101913 66337.101562 86.096931 315619.40625 92.549713 122164.242188 98.096832 131688.203125 102.091751 60876.1875 106.844566 88236.953125 110.084152 16407.566406 112.076088 91881.742188 113.059853 19363.458984 126.091377 1037007.4375 128.070908 40620.730469 128.106979 225582.859375 129.102234 381183.5625 130.086227 4049449.5 144.101501 24052.992188 145.133057 23862.654297 147.113037 66243.28125 153.102097 43161.335938 153.189453 19715.767578 154.086426 114903.304688 172.096451 586253.875 189.123138 115793.6875 191.178909 18694.054688 205.271332 18718.757812 256.299316 627326.375 268.2995 79409.414062 279.093231 51208.515625 298.311981 26144.753906 308.330841 278730.375 322.267334 63115.140625 322.346252 8047153.5 322.425476 48828.226562 324.361725 661546.8125 332.329193 37181.871094 339.372925 62621.972656 340.314117 40374.539062 340.35672 1400117.0 340.399506 38806.476562 349.357178 168246.59375 350.339752 215711.390625 367.367767 2815616.0 368.352051 176052.015625 383.399139 380865.75 385.378021 2775359.5 391.365906 173399.4375 409.377136 148584.5 415.683075 18913.859375 427.166138 46496.628906 427.267395 277476.8125 427.293976 216397.0625 427.388794 47179932.0 427.511047 296705.46875 427.644165 35605.894531 428.393097 41005.542969 END IONS BEGIN IONS TITLE=CCMSLIB00016344792 PEPMASS=374.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C26H47N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(2)24-26-21-18-17-19-22-26/h17-19,21-22,25,27H,3-16,20,23-24H2,1-2H3 INCHIAUX=YWBKMZRHVVXHGH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344792 SCANS=1765 55.147099 7861.813965 56.853401 7897.235352 57.07082 46617.699219 57.073021 8288.529297 58.065899 7688.227539 60.278671 9918.097656 68.533684 8300.110352 71.086258 59698.207031 82.412407 8140.189941 85.101593 58686.027344 91.039513 15599.745117 91.054703 3998102.5 91.066399 23337.794922 92.548363 14467.522461 92.554764 30550.318359 93.592621 21920.515625 104.687187 8804.314453 105.070122 261531.953125 119.085617 1969388.125 119.248283 9888.084961 136.111694 22838.6875 144.349426 8582.295898 158.212219 8762.418945 166.175232 11171.475586 254.285172 17675.193359 256.299377 752835.125 270.312195 10122.199219 282.314636 218029.65625 374.277985 71569.359375 374.299988 49088.308594 374.377319 12002281.0 374.476898 77181.929688 375.381866 12877.520508 END IONS BEGIN IONS TITLE=CCMSLIB00016344793 PEPMASS=479.395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C27H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-20-18-26(32)30-25(27(33)34)21-24-22-29-23-31(24)2/h22-23,25,28H,3-21H2,1-2H3,(H,30,32)(H,33,34)/t25-/m0/s1 INCHIAUX=BHJWPKMAJWZNDX-VWLOTQADSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344793 SCANS=1766 51.527321 18468.607422 51.835522 14262.558594 53.02491 26439.296875 53.26321 94627.351562 53.265999 807660.25 58.065689 20778.988281 61.45805 17358.332031 65.452377 19301.041016 68.163841 22195.052734 81.045647 26696.957031 82.702492 18286.085938 83.060898 40156.9375 92.548767 60860.851562 92.555099 55304.875 95.061317 39178.34375 96.068642 235231.671875 97.076408 62929.085938 109.076248 3476620.25 110.071648 99288.5625 112.039467 25249.183594 119.981483 20440.515625 124.087013 465930.03125 124.437576 19336.322266 125.071068 59896.765625 126.102631 681168.75 138.257339 19655.003906 150.102295 352571.9375 151.086975 58954.964844 152.08168 68688.632812 153.055283 17058.617188 153.065552 1048131.6875 153.07814 46392.535156 156.076569 30879.755859 166.097427 282094.34375 168.101624 37485.0625 168.112869 2514996.0 170.092102 3335727.5 180.077255 26935.662109 180.113052 481492.625 194.078094 18418.980469 194.09227 1128477.0 195.798111 22832.357422 198.086655 43824.617188 206.09256 45801.742188 212.060135 71379.65625 212.1026 11198538.0 224.102585 3102883.75 258.633728 24054.794922 268.299316 776305.0 282.315491 156594.796875 287.023834 26170.517578 296.331451 59592.386719 310.309448 24971.474609 327.338287 38009.445312 328.31958 165609.03125 342.335388 30927.908203 389.041321 24349.523438 417.395081 84004.523438 435.406128 179712.890625 479.250061 98702.132812 479.394714 15321825.0 479.535858 104942.820312 479.577301 40729.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016344794 PEPMASS=479.395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C27H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-20-18-26(32)30-25(27(33)34)21-24-22-29-23-31(24)2/h22-23,25,28H,3-21H2,1-2H3,(H,30,32)(H,33,34)/t25-/m0/s1 INCHIAUX=BHJWPKMAJWZNDX-VWLOTQADSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344794 SCANS=1767 53.024929 42307.652344 53.263191 165971.25 53.26601 1507600.625 59.277889 26411.636719 60.131538 23536.826172 64.538544 24149.552734 72.329376 30670.753906 75.78656 27296.216797 81.045464 31985.884766 83.060837 61737.082031 92.551941 181845.078125 95.061218 49538.859375 96.068497 408113.03125 97.076263 92822.265625 102.055183 46962.722656 107.06031 56785.40625 109.076286 5469348.5 109.08181 113880.164062 109.660492 26533.789062 110.071388 272463.4375 112.038628 33595.226562 119.845886 49708.082031 124.087013 720874.875 125.07106 55541.050781 126.102577 968583.875 135.055298 57852.328125 150.090851 57583.328125 150.102463 556064.1875 151.08667 74239.953125 152.081863 400224.78125 153.065689 1671956.25 164.081497 60390.453125 166.097443 387546.40625 168.1129 3850256.75 170.092117 5750096.0 180.076874 150330.5625 180.113068 673590.875 194.078583 31047.615234 194.092224 1692027.375 194.110168 71286.1875 198.087738 41552.539062 206.092743 95167.34375 210.592972 31276.197266 212.06131 89122.671875 212.102646 18443036.0 224.102615 5252344.0 240.196701 46437.851562 247.107803 72832.609375 254.209366 47921.996094 268.27832 33795.84375 268.299316 1152136.625 282.315125 252290.21875 296.33075 91163.804688 320.730347 32035.052734 327.336182 61717.199219 328.320038 306446.125 342.333893 46660.992188 417.394501 129793.804688 435.404297 306670.40625 479.394745 28710540.0 479.53714 214423.984375 479.577087 68192.804688 480.396881 45675.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016344795 PEPMASS=533.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C31H52N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-32-27(25-29(34)35)30(36)33-28(31(37)38-2)24-26-21-18-17-19-22-26/h17-19,21-22,27-28,32H,3-16,20,23-25H2,1-2H3,(H,33,36)(H,34,35) INCHIAUX=RYJJOOCHOOOSNN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344795 SCANS=1768 52.59676 29280.814453 55.241741 2787.954102 57.070782 39178.476562 57.17337 3089.468018 58.46283 2860.196045 58.990829 3102.755859 59.262562 8148.86084 59.265789 69538.664062 71.086243 69152.96875 74.202499 3433.193604 77.833633 3335.260498 77.838127 3543.536865 81.57457 6449.25 84.045036 47245.820312 85.096786 5664.399902 85.101662 73713.828125 88.03479 5468.705566 88.039833 76754.296875 91.054718 41238.890625 92.550102 12205.470703 92.555267 4351.474121 97.101799 4094.907227 99.117088 13347.382812 102.048409 7110.199219 102.055267 213081.296875 106.06517 4594.562988 110.07103 3474.00415 113.132278 10512.700195 120.080879 348265.375 120.088364 4989.792969 121.064812 18291.162109 130.064346 9565.352539 131.048676 13969.577148 132.080841 7082.20166 136.559372 4036.7229 141.163757 5694.268066 144.643753 3457.824707 145.133102 11377.895508 148.07576 4058.874268 151.074646 6276.202637 155.179153 4203.615234 163.075073 26015.453125 163.200256 4017.356445 166.085922 14793.553711 169.194687 6504.054199 169.343689 3141.14502 175.086777 18580.041016 178.085983 12054.173828 180.101578 496357.96875 180.11792 10184.365234 189.101669 20620.460938 190.086212 9918.607422 192.101532 26565.337891 200.070358 24978.912109 217.096024 4734.873047 218.080734 10163.447266 230.962723 3620.409912 239.273148 4821.88623 249.12178 20224.167969 256.299744 17268.099609 260.09201 12179.405273 266.283417 27106.394531 282.315094 170858.46875 284.294159 15254.977539 294.278778 15976.958008 308.294006 50873.464844 326.224213 19041.496094 326.304688 3306404.5 326.366821 14720.30957 326.385651 22459.044922 344.328522 6621.246094 370.369812 3975.000488 385.357147 40304.101562 413.351929 521762.6875 427.369415 17495.419922 455.359619 6305.547363 473.373199 546806.375 487.391022 9332.833008 515.381836 23850.115234 533.394226 1236631.5 533.458618 27982.03125 542.036438 4232.330566 END IONS BEGIN IONS TITLE=CCMSLIB00016344796 PEPMASS=533.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C31H52N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-32-27(25-29(34)35)30(36)33-28(31(37)38-2)24-26-21-18-17-19-22-26/h17-19,21-22,27-28,32H,3-16,20,23-25H2,1-2H3,(H,33,36)(H,34,35) INCHIAUX=RYJJOOCHOOOSNN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344796 SCANS=1769 52.59671 1170417.75 54.04208 138089.609375 57.070801 1588611.75 59.26572 3180912.5 62.55275 137338.078125 66.103577 159919.453125 66.123909 161423.46875 71.086243 2721474.0 81.57473 286394.15625 84.045067 2539688.0 85.1017 2316166.25 86.662697 172511.703125 88.039841 2878601.25 91.054703 1822196.375 92.550453 787123.0625 99.116737 379154.5625 102.048401 234259.890625 102.05529 8344487.5 113.132584 340951.59375 120.080887 13424292.0 120.093468 236756.6875 120.701042 155221.03125 121.064613 693828.25 130.064835 426868.78125 131.049103 405283.75 132.080627 360420.875 135.263504 189666.703125 141.163498 185048.984375 163.075272 1027194.9375 169.194885 209938.015625 175.086029 572540.5 178.086517 404211.5625 180.101624 19509368.0 189.102249 927400.0 190.086044 415341.59375 192.102051 1151193.875 192.117294 174478.15625 200.070328 970930.0625 217.096954 269601.25 218.08046 392721.46875 235.108673 284024.8125 249.122879 1077299.25 256.298492 859615.25 260.091949 330391.71875 266.283386 836597.3125 282.315094 6846835.5 284.294708 495947.90625 294.278778 702337.3125 308.29483 1524346.125 326.224915 901352.875 326.304779 131541816.0 326.367004 492993.8125 326.385834 899440.6875 327.308167 240792.15625 331.544434 196691.90625 358.34433 213053.1875 385.35672 1364524.625 413.351898 21427178.0 427.368713 488069.90625 473.373016 22236692.0 487.390045 244210.171875 515.383789 1361807.5 533.394226 55835748.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344797 PEPMASS=465.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C26H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-19-17-25(31)30-24(26(32)33)20-23-21-28-22-29-23/h21-22,24,27H,2-20H2,1H3,(H,28,29)(H,30,31)(H,32,33) INCHIAUX=OYCSLRLNLVXYMS-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344797 SCANS=1770 50.54488 19723.880859 51.706009 88215.8125 51.70871 872649.875 53.834259 20210.960938 55.019009 28690.427734 56.289902 23005.597656 61.489731 22215.232422 62.035759 23972.777344 62.066639 20518.958984 63.466202 20340.373047 79.923691 28453.666016 81.046097 40179.578125 82.053436 77812.03125 83.060913 87405.945312 90.05545 33031.273438 90.799797 27790.900391 92.553307 58379.019531 93.045197 85163.734375 95.060822 334399.6875 109.075577 35014.304688 110.055794 91410.390625 110.071541 16249308.0 110.077271 324274.0 110.083633 122546.34375 110.087196 118946.617188 112.087173 76296.773438 116.343109 32218.527344 122.002617 29758.253906 129.38385 25603.955078 134.071213 137957.6875 136.086853 75554.023438 136.36235 26023.070312 138.065857 207456.09375 139.049728 34814.65625 146.07164 68226.9375 152.056213 87768.609375 152.081711 10695085.0 152.760773 27121.597656 154.096878 36382.140625 156.07663 13052790.0 156.102676 69558.359375 164.081665 1842550.25 180.076492 4083703.25 182.091888 43400.144531 187.180191 44632.773438 192.076355 412645.8125 198.087097 13375933.0 210.087036 5690546.5 212.102997 106465.75 256.29837 151031.859375 268.269928 46661.535156 268.299408 2147942.75 268.329437 54941.546875 277.030579 31829.449219 279.093719 63290.078125 328.320435 7935742.0 360.337341 28216.931641 419.373901 78729.453125 447.368286 34884.335938 462.688965 37344.304688 465.379395 16597686.0 465.431152 238002.484375 465.484497 103331.679688 465.515778 103012.820312 474.980896 35623.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016344798 PEPMASS=465.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C26H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-19-17-25(31)30-24(26(32)33)20-23-21-28-22-29-23/h21-22,24,27H,2-20H2,1H3,(H,28,29)(H,30,31)(H,32,33) INCHIAUX=OYCSLRLNLVXYMS-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344798 SCANS=1771 51.706009 285066.9375 51.708691 2734997.75 53.06612 76527.835938 55.01907 97585.507812 56.150761 67289.523438 58.52861 75442.070312 63.09481 66692.328125 64.856697 75547.101562 81.046127 126300.679688 82.053627 342533.5 82.078552 90238.796875 83.06086 476626.84375 88.142311 79106.320312 92.552544 315059.5625 92.700081 83932.351562 93.045258 360903.3125 95.060806 1572531.75 102.411003 97010.84375 106.335579 75525.28125 110.055702 372551.40625 110.071503 65853720.0 110.07724 1168698.125 110.083473 514760.84375 110.087181 550400.0625 111.055298 99405.84375 112.087021 323665.5625 114.369186 89052.148438 116.342644 94064.742188 122.071243 102805.078125 131.718933 100924.664062 134.071411 555504.6875 136.086563 297958.875 138.065796 748791.875 139.050354 179173.375 141.067032 98101.820312 146.070953 227180.328125 152.081635 42289536.0 154.097595 107049.570312 156.076553 51494360.0 156.103073 318280.875 164.081635 7104991.5 167.325653 93837.375 180.076431 16301003.0 182.092422 146870.234375 192.07634 1825482.75 198.087021 51355988.0 198.125229 322133.4375 205.100372 85923.570312 210.08696 21206730.0 212.102219 255937.53125 256.298889 400838.59375 268.269196 211132.125 268.299347 8544137.0 328.320312 29192622.0 360.337952 149765.0625 381.032867 102785.867188 419.374176 154089.421875 465.379181 52836140.0 465.430664 711853.75 465.484192 337547.46875 465.515991 385589.5 468.361603 85431.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016344799 PEPMASS=465.38 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C26H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-27-19-17-25(31)30-24(26(32)33)20-23-21-28-22-29-23/h21-22,24,27H,2-20H2,1H3,(H,28,29)(H,30,31)(H,32,33) INCHIAUX=OYCSLRLNLVXYMS-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344799 SCANS=1772 50.01178 2041.635498 51.70874 11411.631836 55.827869 2598.510986 59.599609 2979.365967 68.764969 2638.849854 78.154266 2452.602783 82.259377 2308.599121 92.554131 4453.084473 95.928131 2461.889893 110.071587 150845.125 110.077347 2517.263672 110.07946 3050.353027 115.323547 2707.13501 152.069229 4776.562012 152.081635 112614.023438 156.076675 135887.90625 164.081787 18252.679688 180.076462 45943.527344 198.087158 137155.15625 204.73613 2604.167969 210.087082 60385.316406 268.299866 22317.875 299.061279 3531.292725 301.058929 4406.202637 304.61676 3222.841797 306.873657 2970.825684 328.320374 90709.101562 465.379456 209229.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344800 PEPMASS=414.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C23H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-21(22(27)28)18-17-20-26-23(24)29/h21,25H,2-20H2,1H3,(H,27,28)(H3,24,26,29)/t21-/m0/s1 INCHIAUX=HBAMAMCQHNGQKZ-NRFANRHFSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344800 SCANS=1773 57.070351 119549.65625 63.004581 20133.693359 66.089302 21623.306641 70.060188 29460.308594 70.065887 2575991.0 70.071373 44389.445312 71.086357 182751.5625 72.745773 22701.849609 73.678268 21773.599609 74.684776 22542.421875 75.036949 22886.087891 84.081131 96062.90625 85.101807 183682.34375 86.059998 29646.314453 92.55397 28690.583984 98.060509 208484.515625 99.33345 54184.160156 99.339279 33263.359375 103.589378 29819.183594 113.06311 60093.988281 113.07119 2548903.25 113.078613 42852.695312 114.055069 414190.6875 115.087067 186592.015625 116.06308 29658.783203 116.070793 540633.25 121.0644 31549.458984 127.086411 258833.265625 136.111237 29252.556641 144.064926 28907.119141 157.132339 28427.730469 159.063278 40307.0625 159.076355 713422.3125 166.989059 29043.767578 247.08812 183574.21875 256.29953 2296756.0 262.757965 28644.984375 266.282654 31347.804688 279.092926 960998.125 287.968567 27227.109375 294.315277 48063.480469 308.330566 2765836.5 335.342682 82706.546875 344.330902 30362.289062 351.336365 9007186.0 353.351959 2714940.5 354.335968 4711064.5 368.352417 190759.546875 371.362885 1192177.5 376.641876 26830.917969 396.347015 36522.695312 397.233948 170124.96875 397.255554 134008.78125 397.341919 22325304.0 397.428436 110080.15625 397.449951 142768.796875 414.368103 12430311.0 414.483337 74766.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344801 PEPMASS=414.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C23H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-21(22(27)28)18-17-20-26-23(24)29/h21,25H,2-20H2,1H3,(H,27,28)(H3,24,26,29)/t21-/m0/s1 INCHIAUX=HBAMAMCQHNGQKZ-NRFANRHFSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344801 SCANS=1774 54.616261 46438.957031 56.198971 48353.339844 57.07053 129163.335938 58.318531 49936.730469 70.065872 4017510.0 70.071487 86563.273438 70.38382 47461.765625 71.085922 241479.296875 71.089272 54846.027344 84.081017 126714.953125 84.939148 48530.359375 85.101181 222114.921875 87.605743 50860.507812 88.58223 54351.558594 92.552292 390352.3125 98.059967 227394.90625 99.333656 86840.257812 113.071136 4112556.25 113.079231 123295.796875 113.651779 55750.257812 114.055107 607954.375 115.08638 218809.59375 116.070908 909139.6875 127.086548 431153.46875 143.239014 49117.140625 159.065125 73569.0625 159.07637 979382.0625 160.920013 57463.253906 173.896042 62620.941406 194.851212 59829.234375 209.199997 58239.914062 215.263351 54407.652344 256.299316 3672299.5 308.330566 3975133.25 308.366791 140533.265625 320.631104 57842.542969 335.340424 176726.890625 351.336304 14060267.0 353.35199 4652422.5 353.386078 67036.085938 354.335999 7274791.5 371.362762 1961060.875 382.87326 61295.652344 397.232727 266548.9375 397.25473 139860.15625 397.341888 38303600.0 397.42569 241881.0 397.449707 256817.484375 397.607727 66134.570312 414.368256 20317186.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344802 PEPMASS=422.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C26H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27(2)22-26(30)23-18-19-24(28)25(29)21-23/h18-19,21,26,28-30H,3-17,20,22H2,1-2H3 INCHIAUX=VSASYPZOTNOJPA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344802 SCANS=1775 51.916328 30054.158203 56.267429 28457.974609 56.417839 26508.048828 57.070141 152221.375 71.085861 71385.171875 78.473907 31267.546875 85.10112 111830.125 91.054741 32169.402344 92.553619 162363.046875 99.539597 34622.347656 101.085617 54526.230469 101.715569 31785.011719 107.048798 65137.128906 119.048576 47117.644531 120.080101 65492.027344 135.043976 174903.578125 137.059433 2007182.625 148.074722 58094.273438 151.062729 65724.695312 151.074493 177441.953125 165.077332 160128.828125 166.085953 2987628.25 166.098053 37041.035156 166.100739 61173.550781 180.085663 85279.359375 180.101517 2317240.75 180.115219 35002.234375 180.117905 52314.429688 182.076187 42745.890625 183.080963 35907.722656 244.304916 37251.636719 268.298645 160671.328125 270.314636 100581.773438 272.754364 38068.410156 280.30011 89753.28125 282.311279 65071.929688 314.154327 39495.953125 404.240143 239071.265625 404.263 205060.84375 404.35141 34910652.0 404.439911 157265.484375 404.46225 236403.734375 422.301422 81091.148438 422.36145 5665824.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344803 PEPMASS=422.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C26H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27(2)22-26(30)23-18-19-24(28)25(29)21-23/h18-19,21,26,28-30H,3-17,20,22H2,1-2H3 INCHIAUX=VSASYPZOTNOJPA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344803 SCANS=1776 53.019291 21224.244141 57.057831 24451.613281 57.070869 152775.3125 58.06575 31463.703125 65.167938 20670.492188 71.08622 162809.484375 76.963837 23349.240234 85.101631 123400.4375 91.054779 44319.46875 92.551338 160067.03125 101.085312 100343.695312 101.091629 31783.548828 107.049294 103645.789062 112.829971 27142.720703 119.049179 90629.367188 120.081169 52297.742188 121.064827 35844.320312 123.044357 101741.984375 124.046921 64276.214844 135.0439 313514.9375 136.074692 39341.984375 137.059555 3100912.5 139.176483 26001.052734 147.044342 60446.921875 148.075684 104159.09375 149.048553 28831.882812 149.059708 44241.8125 151.062805 76090.523438 151.075195 414380.75 163.074951 42363.199219 165.054413 78359.960938 165.07811 230652.671875 166.057037 95025.640625 166.08609 5157284.5 167.059128 36773.21875 172.434311 25377.380859 180.101669 3629775.75 180.444931 24515.232422 181.072159 67702.601562 182.076569 70971.828125 183.076385 29529.226562 206.171188 29333.966797 208.085068 27204.865234 220.125412 32258.576172 225.078186 30067.800781 242.149078 28988.927734 256.298096 42450.722656 257.303192 39487.09375 258.307037 55398.660156 268.299316 195005.1875 270.317444 146718.8125 280.299683 125551.289062 282.31543 82742.023438 374.339539 42329.726562 375.346893 36048.074219 376.347473 665495.625 404.116516 43315.140625 404.209656 109529.789062 404.240692 443691.75 404.262756 313194.46875 404.351715 57930632.0 404.43988 329493.71875 404.463104 393873.84375 404.495148 164047.46875 404.557922 53048.503906 405.355682 58960.683594 422.241852 92369.828125 422.361298 11856339.0 422.478821 71618.015625 447.15683 31001.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016344804 PEPMASS=422.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C26H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27(2)22-26(30)23-18-19-24(28)25(29)21-23/h18-19,21,26,28-30H,3-17,20,22H2,1-2H3 INCHIAUX=VSASYPZOTNOJPA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344804 SCANS=1777 51.22578 2135.119385 53.79641 2234.637451 57.06992 8021.649902 57.072491 2721.091797 61.529991 2154.014648 65.872276 2545.606445 71.085518 7963.730957 85.101089 2840.410156 92.553062 14157.814453 101.086037 5451.638672 101.346718 2565.514404 107.048607 3667.537109 117.239792 2908.314941 135.043427 6158.773438 137.059509 72694.679688 149.023285 40437.484375 151.062347 3927.430664 151.074142 8818.067383 153.797943 2465.889648 161.132278 2588.495605 165.126755 3894.583252 166.08609 112549.734375 167.033447 6429.007324 180.101578 80752.070312 204.172195 3690.257812 256.695679 2859.226318 268.301117 3511.44043 277.215302 12185.624023 280.300323 4232.159668 282.31604 2900.512451 295.226624 3881.088135 369.260773 3492.073975 387.274658 4244.503906 392.150513 3222.591797 404.241302 9463.817383 404.351746 1397867.125 422.362122 252931.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016344805 PEPMASS=401.375 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Heptadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C23H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-22(23(27)28)18-17-21(26)20-24/h21-22,25-26H,2-20,24H2,1H3,(H,27,28)/t21?,22-/m0/s1 INCHIAUX=JOLCAJAAZCAETR-KEKNWZKVSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344805 SCANS=1778 52.031738 5323.472656 53.003151 7418.533203 55.01902 6294.724609 55.05489 9374.630859 56.050369 79538.765625 57.070549 9089.879883 65.039436 17476.537109 69.954002 4390.104004 70.06562 21101.783203 71.086113 9428.451172 77.039383 7759.665527 79.054993 10806.395508 81.034103 7502.799805 82.06105 9568.905273 82.065666 165264.71875 83.049667 5513.172363 84.081383 117718.945312 85.10144 15660.010742 87.714104 6478.127441 88.03981 52452.765625 90.548393 5857.833496 91.054459 150585.375 92.54879 20416.855469 92.555183 17681.634766 95.049698 44843.503906 96.081467 7056.811523 100.076027 577322.625 101.059723 18150.931641 113.071243 14081.113281 114.091637 14353.543945 119.049156 229436.421875 121.064598 18033.458984 123.079872 14579.790039 128.070526 268323.59375 128.080322 12066.863281 136.051575 40793.84375 137.059631 27090.763672 142.085632 43544.207031 144.065567 10830.09375 146.080978 169975.203125 150.183914 17831.607422 151.028198 13093.898438 151.04248 33361.960938 151.049591 114162.03125 151.054749 51188.007812 151.07518 16268050.0 151.095154 125404.9375 151.100357 119688.867188 151.108017 42955.914062 151.115128 24416.966797 151.122925 11242.054688 151.128296 12636.78125 151.974335 16889.136719 152.078537 454439.1875 159.077042 6304.304688 167.056015 11068.693359 168.0634 22852.060547 168.071899 71795.523438 168.077713 48452.71875 168.101654 9659488.0 168.125305 58690.003906 168.131424 71997.882812 168.139847 21939.314453 168.148132 14003.119141 168.157837 8319.896484 168.164185 7473.208984 169.105164 230851.8125 225.141602 11944.700195 234.141479 35296.207031 243.287949 18853.109375 256.299438 237100.078125 294.315186 35657.03125 295.318207 25826.691406 308.329681 40177.351562 312.28717 33226.652344 320.330475 57789.78125 322.345306 71827.507812 337.321381 12380.827148 337.357819 112336.3125 338.343201 154073.84375 340.340942 13925.44043 341.323608 23602.353516 354.336731 7528.550293 355.333832 46991.480469 355.375061 12076.699219 356.350555 7718.874023 358.3508 10053.535156 365.350433 17952.90625 366.335938 835049.1875 383.363464 173384.140625 384.257477 8641.076172 384.27356 12523.577148 384.343323 264806.4375 401.266357 5134.875977 401.374115 1973343.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344806 PEPMASS=401.375 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Heptadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C23H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-21(26)17-18-22(24)23(27)28/h21-22,25-26H,2-20,24H2,1H3,(H,27,28)/t21?,22-/m0/s1 INCHIAUX=BVFMWAQUOLCMIO-KEKNWZKVSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344806 SCANS=1779 52.031738 5323.472656 53.003151 7418.533203 55.01902 6294.724609 55.05489 9374.630859 56.050369 79538.765625 57.070549 9089.879883 65.039436 17476.537109 69.954002 4390.104004 70.06562 21101.783203 71.086113 9428.451172 77.039383 7759.665527 79.054993 10806.395508 81.034103 7502.799805 82.06105 9568.905273 82.065666 165264.71875 83.049667 5513.172363 84.081383 117718.945312 85.10144 15660.010742 87.714104 6478.127441 88.03981 52452.765625 90.548393 5857.833496 91.054459 150585.375 92.54879 20416.855469 92.555183 17681.634766 95.049698 44843.503906 96.081467 7056.811523 100.076027 577322.625 101.059723 18150.931641 113.071243 14081.113281 114.091637 14353.543945 119.049156 229436.421875 121.064598 18033.458984 123.079872 14579.790039 128.070526 268323.59375 128.080322 12066.863281 136.051575 40793.84375 137.059631 27090.763672 142.085632 43544.207031 144.065567 10830.09375 146.080978 169975.203125 150.183914 17831.607422 151.028198 13093.898438 151.04248 33361.960938 151.049591 114162.03125 151.054749 51188.007812 151.07518 16268050.0 151.095154 125404.9375 151.100357 119688.867188 151.108017 42955.914062 151.115128 24416.966797 151.122925 11242.054688 151.128296 12636.78125 151.974335 16889.136719 152.078537 454439.1875 159.077042 6304.304688 167.056015 11068.693359 168.0634 22852.060547 168.071899 71795.523438 168.077713 48452.71875 168.101654 9659488.0 168.125305 58690.003906 168.131424 71997.882812 168.139847 21939.314453 168.148132 14003.119141 168.157837 8319.896484 168.164185 7473.208984 169.105164 230851.8125 225.141602 11944.700195 234.141479 35296.207031 243.287949 18853.109375 256.299438 237100.078125 294.315186 35657.03125 295.318207 25826.691406 308.329681 40177.351562 312.28717 33226.652344 320.330475 57789.78125 322.345306 71827.507812 337.321381 12380.827148 337.357819 112336.3125 338.343201 154073.84375 340.340942 13925.44043 341.323608 23602.353516 354.336731 7528.550293 355.333832 46991.480469 355.375061 12076.699219 356.350555 7718.874023 358.3508 10053.535156 365.350433 17952.90625 366.335938 835049.1875 383.363464 173384.140625 384.257477 8641.076172 384.27356 12523.577148 384.343323 264806.4375 401.266357 5134.875977 401.374115 1973343.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344807 PEPMASS=383.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C24H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-22-19-17-20-23-26-24(2)27/h25H,3-23H2,1-2H3,(H,26,27) INCHIAUX=DFHYNAMKUTVBAE-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344807 SCANS=1780 51.39344 21634.544922 57.070339 29817.378906 60.044891 70448.03125 68.195282 23147.878906 69.07048 70401.140625 69.416153 25216.517578 70.338051 24257.183594 71.085991 43040.761719 72.045113 242890.796875 78.987549 26602.267578 83.114906 24003.951172 86.096947 1297354.375 88.985367 24843.796875 92.551048 190071.328125 95.847557 56388.5625 126.091591 22440.871094 128.106934 2214278.0 128.11528 31396.052734 130.432144 24801.734375 145.133347 236955.109375 161.602341 26918.232422 171.168396 29200.291016 199.811752 26720.833984 224.417206 28798.625 256.299438 198589.28125 268.298462 64649.953125 322.345764 80444.3125 324.361755 3737687.75 369.062744 26012.839844 383.295563 239693.671875 383.319611 133045.921875 383.398682 33638536.0 383.501221 204071.71875 383.529297 77662.125 394.150696 28879.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016344808 PEPMASS=383.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C24H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-22-19-17-20-23-26-24(2)27/h25H,3-23H2,1-2H3,(H,26,27) INCHIAUX=DFHYNAMKUTVBAE-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344808 SCANS=1781 58.186161 153797.625 60.045189 393384.6875 69.070511 600663.25 71.086273 226944.96875 72.045097 1371752.125 81.794273 155185.375 85.101624 216924.1875 86.091766 283309.625 86.097 7027477.5 92.551933 749481.6875 95.847893 272792.46875 102.156868 148625.671875 104.465508 174858.328125 128.107025 11557330.0 128.114853 199475.609375 133.952484 167679.828125 145.133453 807337.625 256.299255 1131676.0 258.158539 180093.78125 268.300995 378595.0625 322.347748 381816.90625 324.361877 19183380.0 332.926392 189719.484375 383.295746 1100799.5 383.319702 808272.375 383.398865 177901168.0 383.501617 1133184.0 387.648987 180220.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344809 PEPMASS=383.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C24H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-22-19-17-20-23-26-24(2)27/h25H,3-23H2,1-2H3,(H,26,27) INCHIAUX=DFHYNAMKUTVBAE-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344809 SCANS=1782 52.98888 92673.53125 53.739658 85716.414062 57.07058 182568.09375 60.045021 335712.0 60.265259 106628.835938 67.950432 105413.148438 69.070709 604038.5 69.40374 92823.523438 70.250954 98373.429688 71.085938 340770.34375 72.045151 1558130.0 75.483238 99757.414062 76.652344 112351.039062 80.507408 102522.226562 81.293648 101179.648438 85.101433 243920.640625 86.09697 8876713.0 92.54715 240034.46875 92.553452 740274.1875 95.846962 396690.9375 106.062637 99505.585938 112.112343 202502.34375 116.317436 122878.015625 123.185692 119481.9375 128.106979 13374879.0 128.115463 233880.5625 130.848801 135096.859375 139.353806 101150.859375 145.133133 1203073.875 190.673965 112780.148438 195.622269 117339.765625 256.299652 1202588.25 268.300262 381750.46875 322.347412 428972.09375 324.361786 23768174.0 341.388763 213779.703125 383.295898 1456677.375 383.318848 986143.625 383.398773 225085136.0 383.479706 1371059.25 383.501434 1361764.875 383.531403 532032.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344810 PEPMASS=383.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C24H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-25-22-19-17-20-23-26-24(2)27/h25H,3-23H2,1-2H3,(H,26,27) INCHIAUX=DFHYNAMKUTVBAE-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344810 SCANS=1783 53.48724 9671.579102 53.87558 9785.772461 57.070759 11936.660156 66.814217 11380.535156 67.446571 11274.836914 69.070427 11807.207031 72.045059 37151.636719 76.797592 9705.720703 80.783669 10157.086914 81.719498 11131.876953 86.096962 188368.4375 89.349472 11166.223633 92.553001 54467.222656 95.84848 26523.316406 103.022903 9852.238281 128.106918 295795.34375 145.133423 25487.304688 256.299408 39061.144531 324.323822 23196.074219 324.361969 524714.8125 377.488098 13550.290039 383.295776 56101.617188 383.319855 36887.878906 383.398926 8555127.0 383.48114 35465.660156 383.502258 54538.101562 383.528656 19122.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016344811 PEPMASS=386.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(25)26)19-27-20(2)24/h21,23H,3-19H2,1-2H3,(H,25,26)/t21-/m0/s1 INCHIAUX=NKPHGFQCBWCSBP-NRFANRHFSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344811 SCANS=1784 55.05513 5675.07959 56.05035 78480.382812 57.070808 80066.179688 58.065819 14100.361328 60.045219 26521.125 60.93803 3645.086914 69.070488 10993.623047 70.029533 9055.370117 70.065842 219650.796875 71.08622 101601.570312 74.060707 37494.355469 81.574783 7509.001465 83.086029 14431.964844 84.044937 46450.457031 84.081299 3161.235107 85.10173 92978.351562 87.044456 8346.271484 88.03981 372958.0625 92.550774 3934.448242 95.086014 6503.810547 96.579453 6205.194336 97.101517 10193.44043 97.375252 3062.60083 98.096786 9024.356445 99.117104 5541.217773 102.05526 101130.039062 103.03933 17162.535156 105.944656 2996.135254 106.050201 61523.414062 116.070297 16400.541016 126.09111 6595.774902 128.106995 5315.437988 129.10965 6068.132324 130.049911 13898.243164 130.085983 5848.230957 131.033813 377397.625 132.874695 3288.129639 144.101822 5013.909668 145.075912 3550.778564 146.674728 3009.053955 148.060394 19752.117188 172.012894 3701.14624 254.284149 18130.556641 256.299316 43981.554688 266.13681 4941.770508 266.283295 20239.863281 280.235535 5034.836914 280.299347 624286.0625 298.309937 685862.6875 308.294128 35828.1875 326.224701 24176.992188 326.304749 3717744.25 326.367554 19409.058594 326.385651 22982.744141 326.431335 6557.257324 327.372498 10262.070312 340.320343 366273.15625 342.336456 9622.710938 344.315247 698994.875 350.341492 7040.074707 368.316895 26029.326172 368.350739 33512.820312 386.144989 3679.938232 386.192413 39879.683594 386.219391 19411.115234 386.243408 15558.555664 386.325287 3156577.25 386.408112 202826.4375 393.394531 3480.97583 END IONS BEGIN IONS TITLE=CCMSLIB00016344812 PEPMASS=386.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(25)26)19-27-20(2)24/h21,23H,3-19H2,1-2H3,(H,25,26)/t21-/m0/s1 INCHIAUX=NKPHGFQCBWCSBP-NRFANRHFSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344812 SCANS=1785 50.47504 49357.488281 51.4618 62394.921875 56.050369 684744.875 57.070919 540677.25 58.065739 66642.515625 60.045101 234208.171875 69.070419 112560.882812 70.029549 86228.046875 70.062218 105428.078125 70.06588 1619069.375 71.086311 800436.4375 74.060463 293231.6875 81.57412 107374.289062 83.086121 120581.070312 84.045052 395634.90625 85.097427 66564.15625 85.101852 705206.625 87.043892 62153.875 88.039871 2834466.5 92.548241 166760.25 92.554367 224114.90625 97.101562 94641.671875 101.220207 59133.894531 102.055283 885841.375 103.039177 125690.117188 106.050217 696669.0 116.070503 221822.53125 117.234657 65571.03125 130.049744 185317.234375 131.033905 3628736.25 131.043991 155383.421875 148.060242 213753.828125 254.28331 232081.203125 256.299896 559212.125 266.284027 176276.921875 280.266876 124770.851562 280.299469 6604095.0 298.310028 7168099.5 308.293884 349919.3125 315.999359 69133.1875 326.224762 360713.625 326.304901 47066488.0 326.409241 123976.304688 340.277832 99306.070312 340.320679 4541500.5 340.363037 127093.648438 344.31546 8317699.0 368.314484 497612.0625 373.454712 70474.210938 386.192719 346919.96875 386.22052 303329.0625 386.243958 208302.25 386.325867 45633280.0 386.408417 1407626.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344813 PEPMASS=376.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-23-25(27)24-20-17-16-18-21-24/h16-18,20-21,25-27H,2-15,19,22-23H2,1H3 INCHIAUX=VFVUATUBQJCFBM-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344813 SCANS=1786 55.268631 32213.962891 57.070839 317141.625 60.562111 41409.136719 64.770607 36588.316406 71.086273 331344.3125 77.878601 36979.441406 85.101791 280004.90625 89.584396 153802.21875 89.589249 40348.316406 91.054657 215231.109375 92.057922 122501.257812 92.548477 86354.84375 92.554817 126563.101562 93.070343 108673.164062 103.054718 181768.484375 105.070137 2229396.5 117.069771 146666.109375 119.085373 55320.976562 120.080879 10215055.0 134.096313 6307065.0 148.610687 39180.066406 161.046326 42696.792969 175.699677 42436.570312 213.498535 37209.066406 223.711609 38758.125 254.282715 48786.207031 358.123749 60142.519531 358.226562 150325.40625 358.25296 497628.59375 358.271393 261002.4375 358.346069 80222520.0 358.419281 638801.875 358.437897 689125.25 358.464691 217042.296875 358.490051 105692.039062 358.542786 62851.117188 374.777832 44192.28125 376.355743 16965874.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344814 PEPMASS=376.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-23-25(27)24-20-17-16-18-21-24/h16-18,20-21,25-27H,2-15,19,22-23H2,1H3 INCHIAUX=VFVUATUBQJCFBM-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344814 SCANS=1787 57.070881 21541.46875 66.309334 2874.858643 71.08625 29325.15625 77.786949 3088.008545 79.059242 2753.980957 81.349617 3133.440186 85.101624 17007.664062 89.584511 12519.788086 91.05526 3991.825684 92.548553 7193.194824 92.554863 10400.634766 93.070229 10387.092773 103.054482 22066.322266 105.070183 166481.703125 105.075844 2519.410156 117.070107 14626.881836 120.080879 838595.375 121.064774 26380.728516 122.068108 14637.493164 134.096313 504354.1875 148.11203 4115.285645 210.225098 3240.972656 213.573502 3976.103271 254.283752 3216.790527 256.300079 4806.583496 329.861755 3535.624756 336.871216 3815.345215 358.150513 5748.228516 358.226929 15689.222656 358.253021 45592.910156 358.272705 26914.240234 358.346039 6320661.5 358.420105 39704.050781 358.438019 46922.5 358.466187 13915.754883 358.490051 7394.799316 358.516479 5327.031738 376.202271 11436.756836 376.356506 1388361.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344815 PEPMASS=376.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-23-25(27)24-20-17-16-18-21-24/h16-18,20-21,25-27H,2-15,19,22-23H2,1H3 INCHIAUX=VFVUATUBQJCFBM-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344815 SCANS=1788 56.5289 2380.116699 57.07061 11770.910156 71.086197 10751.455078 73.786163 2545.849121 85.10186 7861.880859 89.584908 6409.543457 91.054863 4533.811523 92.548943 7262.20459 92.555206 5709.894043 93.070389 4830.813477 103.054703 7171.031738 105.070183 94980.1875 117.070267 5958.661621 120.080917 411588.375 121.06485 7095.558594 123.080132 3204.47583 130.616882 3165.858398 134.096359 254786.78125 134.106873 5695.226074 150.768097 2660.42334 179.034698 2610.380859 205.391357 2816.662354 222.727463 3045.511719 249.727219 3254.592285 256.300842 3844.265625 277.247284 3159.641846 330.114563 3722.028809 358.253082 22422.753906 358.271667 10685.162109 358.346161 3245447.0 358.419495 24625.941406 358.438171 25416.228516 358.463562 8431.905273 376.201721 11025.897461 376.255676 9665.456055 376.356598 689135.125 END IONS BEGIN IONS TITLE=CCMSLIB00016344816 PEPMASS=376.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-23-25(27)24-20-17-16-18-21-24/h16-18,20-21,25-27H,2-15,19,22-23H2,1H3 INCHIAUX=VFVUATUBQJCFBM-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344816 SCANS=1789 52.24897 2167.290283 55.116871 1902.997192 57.07103 2268.669189 61.85989 2068.486328 64.187813 1797.60791 67.519478 1987.294678 69.565697 1927.565796 80.866432 1924.873779 82.401558 2417.47998 87.950867 2328.271973 92.548523 4026.597168 92.554527 5761.489258 99.979881 2059.594971 105.071022 8135.716797 112.537918 2275.677979 120.080803 38815.859375 134.09639 27317.804688 179.807541 2094.84082 358.346069 390525.15625 376.356476 111995.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016344817 PEPMASS=380.292 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C19H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-24-25(21,22)23/h20H,2-19H2,1H3,(H2,21,22,23) INCHIAUX=LTQFGOAYZOPYSR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344817 SCANS=1790 50.723259 2171.999268 51.002201 1956.081177 55.05537 2864.579834 56.620541 2125.067627 57.07085 7137.680664 58.065979 14198.803711 61.737339 2531.946045 69.070518 4278.166504 70.577843 3966.47168 71.086319 6106.945801 83.086113 6918.89502 85.10183 10956.710938 87.340103 2839.389648 92.548798 3365.377197 92.553932 5069.00293 102.055351 3730.625 102.127907 15808.609375 108.772957 2612.488037 117.756554 3199.319824 120.080841 10308.552734 121.063911 2939.481934 121.084213 4637.992676 172.132935 82442.046875 173.136475 78156.648438 176.142899 8705.56543 180.101761 14260.907227 181.10498 11652.37207 194.153702 10766.015625 195.123276 2612.91748 259.181091 4067.839355 260.18396 18542.576172 262.482025 2941.729248 282.249634 14891.195312 282.314972 2253175.0 282.348785 5713.95752 297.53894 2639.29834 320.204559 33707.617188 360.351379 7267.828125 362.359131 20285.013672 380.225555 37192.476562 380.291351 398460.1875 380.351349 20828.185547 END IONS BEGIN IONS TITLE=CCMSLIB00016344818 PEPMASS=380.292 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C19H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-24-25(21,22)23/h20H,2-19H2,1H3,(H2,21,22,23) INCHIAUX=LTQFGOAYZOPYSR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344818 SCANS=1791 55.05526 21740.482422 57.068481 6425.250977 57.070801 81521.515625 57.073502 4671.653809 58.06599 159930.46875 58.068821 3611.277832 59.021629 3454.260498 69.070602 55675.359375 70.577309 36701.964844 70.581451 8648.645508 71.082497 5065.109863 71.086281 89066.6875 81.463516 4632.327637 83.086128 56008.414062 84.082329 5299.732422 85.101753 70911.34375 92.551727 6203.492188 95.070686 5986.397461 97.101509 47890.675781 99.117073 3776.151123 101.851936 3966.951416 111.116867 18820.730469 121.065178 20236.603516 124.229942 4320.924316 151.075302 9630.907227 280.0289 4278.828613 282.17749 15609.976562 282.192566 10784.423828 282.230927 49436.917969 282.249939 111738.78125 282.263885 89768.648438 282.315063 18992140.0 282.365295 88921.484375 282.380493 124911.015625 282.417175 23367.152344 282.434723 15651.083984 380.291565 3127236.5 380.392639 20820.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016344819 PEPMASS=380.292 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C19H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-24-25(21,22)23/h20H,2-19H2,1H3,(H2,21,22,23) INCHIAUX=LTQFGOAYZOPYSR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344819 SCANS=1792 57.070648 4807.580078 58.065609 7308.540039 61.933632 2324.364014 68.27301 2318.82959 68.988113 2190.462891 69.07032 4934.679199 70.577888 5634.129883 70.979172 2183.010498 71.085823 4597.800293 71.675041 2722.629883 83.085732 3520.106445 85.101402 5681.243652 89.060387 15719.820312 92.552811 12453.910156 95.967453 2216.341309 96.080856 4041.690186 97.101601 3794.83252 109.028152 4091.674316 109.157043 2345.130371 133.085953 13207.633789 140.878326 2272.105225 142.085449 3936.263184 151.09668 5822.409668 172.132004 2436.985596 177.111725 5688.68457 180.167267 2372.748291 195.122452 34107.953125 282.315063 1276007.25 354.284515 2501.872314 380.240326 2755.96167 380.291779 230275.6875 380.345886 15555.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016344820 PEPMASS=424.281 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C20H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(20(22)23)18-27-28(24,25)26/h19,21H,2-18H2,1H3,(H,22,23)(H2,24,25,26)/t19-/m0/s1 INCHIAUX=KYEBGEVTVJNPJN-IBGZPJMESA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344820 SCANS=1793 55.05489 2594.252686 56.04987 50917.882812 57.07082 32224.595703 58.065651 5059.094727 58.41386 3119.822021 66.563118 3099.547607 69.070183 5412.576172 70.029617 2773.398682 70.065849 137952.953125 70.071548 3833.67627 71.086281 49841.574219 74.060417 5328.02832 81.574303 4896.541504 83.085587 7414.833496 84.04509 25950.890625 85.101677 41715.183594 86.014618 3250.850342 88.03981 182164.796875 90.977112 71820.09375 92.550308 16472.304688 97.101044 7125.577148 98.096359 6251.231934 102.055267 58721.230469 111.116898 3969.338623 112.112022 4050.386963 122.536598 3187.749756 124.937492 21605.970703 142.947159 9383.763672 154.026413 4184.724609 158.951218 5913.332031 158.963943 91606.070312 181.448807 3658.092773 226.951263 87286.1875 254.283051 12170.239258 266.283661 12731.524414 280.299316 426961.59375 280.820465 3458.281006 282.315308 4767.212891 291.893494 3799.557373 308.294373 24435.103516 326.224701 24705.507812 326.304688 3761961.0 326.366669 17481.214844 326.385803 25239.962891 378.277313 20421.529297 406.243835 6029.856934 406.354492 6898.874023 424.281738 337521.03125 424.350952 3846.312012 424.370209 6312.294434 430.557678 3932.505371 END IONS BEGIN IONS TITLE=CCMSLIB00016344821 PEPMASS=424.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C20H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(20(22)23)18-27-28(24,25)26/h19,21H,2-18H2,1H3,(H,22,23)(H2,24,25,26)/t19-/m0/s1 INCHIAUX=KYEBGEVTVJNPJN-IBGZPJMESA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344821 SCANS=1794 52.697281 2067.884277 56.050201 4246.911621 59.14967 2169.706787 66.300591 2398.809814 66.524948 2025.139404 67.364304 2118.990479 70.065811 9573.724609 70.745216 2289.196777 71.086113 5494.256348 73.65551 2229.534668 75.760117 2212.55542 78.722504 2228.533691 81.555008 2388.167236 83.085938 2894.8396 84.044937 2486.159668 84.151779 2359.180176 85.101501 4141.047363 88.039909 18619.511719 89.060081 10654.145508 92.553268 5435.665039 92.787468 2434.939209 102.05513 4690.15332 113.483437 2177.447021 127.911362 3063.430908 133.085815 14490.254883 139.981369 3096.510986 149.984207 2567.501953 151.095047 2505.280518 164.879898 2915.336914 180.101624 3661.503906 180.234131 2598.299316 195.122498 3843.106201 239.14949 21450.017578 261.373993 2508.26709 280.299164 42802.535156 282.314209 3915.587402 283.316132 3824.007324 288.047241 2397.159912 306.355621 2613.380615 308.295044 3139.940918 319.302368 2950.466309 326.224213 3585.007568 326.304779 376592.34375 404.346222 3728.052246 406.358795 54626.070312 424.283447 31665.623047 424.365356 11506.328125 424.485535 2875.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016344822 PEPMASS=446.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C20H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(20(22)23)18-27-28(24,25)26/h19,21H,2-18H2,1H3,(H,22,23)(H2,24,25,26)/t19-/m0/s1 INCHIAUX=KYEBGEVTVJNPJN-IBGZPJMESA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344822 SCANS=1795 50.316181 2736.40625 53.070389 2178.33667 53.154758 2673.625 69.428307 2783.511963 71.982712 2848.365723 80.316017 2737.194824 85.018677 3742.948975 85.594467 2780.618408 86.015266 8629.110352 86.796143 2792.528076 87.069893 4368.182617 92.550209 9931.533203 120.947952 9127.341797 120.966202 1355453.375 120.989403 4075.635986 138.9767 35112.550781 161.992493 13725.53418 217.027695 4607.521484 247.103592 8911.379883 255.123932 3039.192383 280.29892 5903.30957 282.315277 59306.738281 292.299164 3480.175049 304.296875 84625.828125 320.289978 20283.404297 322.307526 142783.375 326.303772 24858.513672 345.319977 3479.068115 348.199188 11988.762695 348.286621 1679851.625 348.354736 7459.149902 348.372192 6481.594727 366.299072 3968.413818 383.169647 6135.371094 400.254059 3763.881348 446.26358 172699.0 446.309418 3397.42334 446.327271 4384.606934 END IONS BEGIN IONS TITLE=CCMSLIB00016344823 PEPMASS=438.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C21H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19(2)28-29(25,26)27/h19-20,22H,3-18H2,1-2H3,(H,23,24)(H2,25,26,27)/t19-,20+/m1/s1 INCHIAUX=TVVAETYSFWKOND-UXHICEINSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344823 SCANS=1796 53.066158 2508.432617 56.050331 7218.433105 57.070629 9469.204102 58.065762 2490.898438 60.57761 2415.287354 62.043011 2342.901611 70.065689 4572.035645 71.086189 13221.360352 72.081573 4230.76123 84.081581 2991.899414 85.078827 3461.391357 85.101631 10865.78125 88.076157 4561.128418 90.977211 3846.907471 92.553146 18935.582031 93.129967 2873.265381 98.060349 3073.178223 102.049309 3009.331543 102.055473 31951.160156 116.070839 33672.980469 121.064217 2721.73877 124.695824 2992.257812 134.096558 18004.035156 172.97905 3755.643555 240.967239 4847.398926 254.283508 2938.918701 273.786285 2620.1521 294.315002 125131.742188 296.332214 5088.57666 322.309875 56401.886719 340.320282 1053234.25 340.406372 8195.564453 438.297729 55264.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016344824 PEPMASS=438.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C21H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19(2)28-29(25,26)27/h19-20,22H,3-18H2,1-2H3,(H,23,24)(H2,25,26,27)/t19-,20+/m1/s1 INCHIAUX=TVVAETYSFWKOND-UXHICEINSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:4600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344824 SCANS=1797 56.050289 3862.80542 57.046009 2223.682129 57.070599 10379.272461 70.065727 5469.425781 71.086014 10957.493164 72.081429 3936.753906 75.708237 2343.042725 82.058228 2513.456055 84.795959 2465.003174 85.101646 10026.0 88.076286 3281.331543 89.060478 17730.578125 92.551277 10463.69043 98.06012 3640.480957 102.055191 24137.488281 105.80143 2708.384766 115.074783 3033.623779 116.070847 28744.582031 123.1474 2587.638672 133.085999 21637.339844 177.111664 3987.603516 183.173965 3747.871582 183.586411 2529.125244 191.931 2495.421631 195.123672 3767.977051 195.505692 2663.100342 204.223587 2875.254639 239.148422 37504.613281 275.645172 3059.607178 294.314972 101724.21875 296.331787 7922.513184 302.551117 2528.692871 312.325348 3619.83252 322.310059 46094.191406 340.235809 4819.966797 340.320465 821316.625 373.975128 3183.184326 382.903107 2604.591064 438.296936 33257.339844 438.35556 4627.159668 438.50473 12774.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016344825 PEPMASS=460.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C21H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19(2)28-29(25,26)27/h19-20,22H,3-18H2,1-2H3,(H,23,24)(H2,25,26,27)/t19-,20+/m1/s1 INCHIAUX=TVVAETYSFWKOND-UXHICEINSA-N PUBMED=Heptadecanal_Amine_batch3_P3_B9.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344825 SCANS=1798 51.141842 16642.025391 52.713711 2557.402588 71.982719 19736.066406 73.360352 2484.535645 78.984749 2812.492188 85.014069 4705.166016 85.018967 62574.070312 86.015404 48760.660156 90.574074 5651.113281 92.548889 9648.807617 92.555107 8210.570312 101.087532 3625.798096 120.966217 244111.21875 120.975304 6968.944824 138.976425 8126.188965 139.920807 3233.536133 294.314819 9860.676758 296.330414 28543.228516 306.313507 18149.826172 318.312408 42239.597656 322.31131 7886.400391 334.30722 23879.919922 336.322968 645919.5625 340.320221 48215.371094 356.312439 3364.361084 362.208221 20321.634766 362.227051 11418.986328 362.302185 2458030.5 362.377563 13144.762695 362.395966 17234.412109 380.312836 4866.720215 414.272125 4177.433594 453.753448 3450.47168 460.279022 299507.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016344826 PEPMASS=404.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26(28)29)24-21-18-17-19-22-24/h17-19,21-22,25,27H,2-16,20,23H2,1H3,(H,28,29) INCHIAUX=JHQGPLDMMZDLEC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344826 SCANS=1799 52.02927 19931.785156 53.947811 22313.599609 57.070862 167235.296875 66.563293 27117.869141 69.07058 39789.683594 71.086166 155558.546875 79.054947 259351.234375 81.070259 79542.710938 83.085983 79791.539062 85.101486 142245.34375 85.950417 27395.388672 91.054497 47221.195312 92.552147 141966.1875 95.049393 74284.3125 95.085922 70014.6875 97.101692 67963.015625 97.955528 27437.330078 101.086052 50278.628906 103.054321 62117.921875 105.070251 73103.953125 106.065353 258121.84375 107.04937 1076999.0 108.385368 24222.609375 109.101593 41508.308594 111.54557 23619.423828 117.069939 91420.929688 120.080597 54553.929688 121.064857 61434.1875 123.043968 311933.9375 131.039032 35060.835938 131.048996 750315.5625 131.085693 140412.359375 133.064438 132289.984375 135.043915 4787591.0 135.080109 53995.910156 137.059555 530882.5625 143.086044 27666.953125 145.056122 18222.220703 145.064636 764617.875 145.101257 35127.398438 147.080078 45937.515625 149.05954 8134654.5 149.084396 42359.808594 151.065887 163441.859375 151.07515 6936884.5 152.070633 139740.09375 153.054138 54611.894531 159.066864 48605.285156 159.08017 1213573.125 161.095917 214342.4375 163.075073 4587410.0 164.312912 28734.818359 165.09111 66555.4375 166.086121 108809.617188 173.095779 243733.90625 175.111282 59631.792969 177.090683 2034968.375 187.111694 109035.671875 191.106201 374792.4375 201.127136 87168.46875 205.122772 48270.199219 215.141495 27716.5625 217.317032 29199.580078 222.790161 30930.841797 268.299255 364967.8125 270.189331 31232.382812 270.284851 66113.664062 270.315002 2056255.125 282.315186 240859.671875 291.232086 45016.070312 357.333069 33616.78125 358.345978 5652030.0 365.372131 108967.921875 369.315948 110399.0625 377.388641 39658.582031 387.325104 1928758.875 404.240204 183581.984375 404.262695 133184.671875 404.351501 25940660.0 404.439911 130977.601562 404.462585 190930.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016344827 PEPMASS=404.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26(28)29)24-21-18-17-19-22-24/h17-19,21-22,25,27H,2-16,20,23H2,1H3,(H,28,29) INCHIAUX=JHQGPLDMMZDLEC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344827 SCANS=1800 54.154991 46306.636719 54.183949 46913.636719 55.054852 52655.074219 57.07056 212713.921875 69.070473 131920.546875 71.086304 269205.59375 73.978996 53804.625 77.039268 66482.398438 79.050827 49188.28125 79.054688 363265.46875 81.070198 103005.460938 83.085899 191047.671875 85.101593 239921.1875 91.054512 101042.351562 95.049431 98651.578125 95.085892 176582.359375 97.101479 198786.390625 101.086143 100040.421875 103.054642 195389.921875 103.920914 64882.097656 105.069931 118055.320312 106.065292 281313.6875 107.042297 100040.242188 107.049393 1573347.5 109.101257 125359.765625 111.116966 148863.953125 117.070183 289396.75 120.080803 71953.851562 123.043968 934720.25 123.116867 68683.023438 131.049088 1834155.25 131.085526 319208.375 133.064789 286224.375 135.043961 6295874.5 135.080704 94649.351562 137.059586 1385006.5 145.064667 1901164.25 145.073761 56938.886719 147.080383 99476.460938 149.059601 21828540.0 149.084274 159923.71875 151.07518 17864552.0 151.100266 116119.953125 152.07045 124042.195312 159.066788 104059.734375 159.080246 2944121.75 161.09584 554212.625 163.075104 12144437.0 165.090866 121800.492188 166.086243 291017.8125 173.096329 588592.1875 175.111633 97651.570312 177.090775 4922286.0 183.675705 60974.644531 187.11174 356282.40625 191.106369 971630.25 201.126968 214662.09375 205.12178 186862.28125 214.141235 61694.453125 215.143723 134482.46875 268.298981 626909.5625 270.315155 2723142.75 282.31543 925088.0625 291.231476 102208.976562 341.319733 76366.546875 358.346069 6374908.5 369.31488 339997.03125 387.324982 5544555.0 404.239685 312691.875 404.262817 244863.6875 404.351685 51991092.0 404.439423 334437.15625 404.461761 351461.65625 404.524872 84196.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344828 PEPMASS=404.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26(28)29)24-21-18-17-19-22-24/h17-19,21-22,25,27H,2-16,20,23H2,1H3,(H,28,29) INCHIAUX=JHQGPLDMMZDLEC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344828 SCANS=1801 56.425751 2138.334717 57.07048 3376.195068 75.104607 2263.206543 81.07029 4127.744629 83.08606 5214.521484 83.338013 3269.416992 92.549843 6498.151855 93.568382 2530.593262 95.085854 5635.736816 97.065193 5080.211426 97.101707 3026.807129 99.044037 2583.800781 105.06987 4059.199951 109.10128 5341.28125 111.116913 2734.362305 117.069443 3608.906982 119.049263 2726.688965 121.065132 4226.783203 121.100441 2683.709229 123.044167 10830.203125 123.080406 7964.320312 123.116959 3537.319092 125.096077 3646.543701 129.018234 4355.943848 131.048874 24409.902344 131.085281 9684.056641 133.101059 3020.617188 135.044144 4719.414062 137.059586 22391.519531 145.064606 22316.101562 149.047119 6272.543457 149.059586 298707.125 151.07518 236545.4375 159.080292 39721.421875 161.096039 6989.693848 163.075043 164749.78125 165.091232 2907.670898 166.086426 3925.912598 173.095947 7001.615234 177.09079 63529.5 187.112442 3413.504883 191.106644 10375.852539 199.090332 2480.446045 205.120255 2619.067383 215.144577 2874.945312 219.138733 2887.929443 333.171173 3743.536621 333.208801 3383.012207 351.215118 5085.704102 358.347168 7262.378418 369.315216 4431.719727 386.233154 3436.633301 387.325287 81199.828125 404.241577 7407.697754 404.351532 626067.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344829 PEPMASS=479.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C27H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27(31)32)21-23-18-19-26(30)25(22-23)29(33)34/h18-19,22,24,28,30H,2-17,20-21H2,1H3,(H,31,32)/t24-/m0/s1 INCHIAUX=FLMSUQUXTWWVRO-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344829 SCANS=1802 50.29052 1999.333252 50.302078 2430.132324 53.260399 46153.300781 56.636662 2349.439697 57.070221 17275.808594 60.05954 2304.952393 71.086189 17358.951172 85.101677 14552.566406 88.111977 11611.234375 92.549004 3653.106445 92.55378 4373.953613 103.406311 3091.004395 135.054733 3877.844971 136.038818 5194.276367 148.039261 4398.247559 164.034286 14056.617188 166.049728 31828.552734 168.029022 37403.445312 181.036407 3874.122559 181.060532 187945.875 185.511536 2993.645264 195.076492 42624.628906 210.039581 25364.742188 227.06575 20074.876953 270.314636 11999.589844 330.138519 3094.957275 347.730225 2889.456055 392.318451 7859.175293 433.341888 512151.9375 479.347321 800206.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344830 PEPMASS=479.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C27H46N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27(31)32)21-23-18-19-26(30)25(22-23)29(33)34/h18-19,22,24,28,30H,2-17,20-21H2,1H3,(H,31,32)/t24-/m0/s1 INCHIAUX=FLMSUQUXTWWVRO-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344830 SCANS=1803 53.260689 19080.673828 57.070648 5730.408691 60.214748 2318.79248 71.086327 6453.268066 75.554787 2334.243652 85.101593 3840.820557 92.550949 19700.277344 103.460678 2399.029541 110.821678 2537.408936 136.039566 3410.344727 157.059479 2475.282715 164.034378 3632.909668 166.049957 17928.771484 167.069839 4940.441895 168.028915 15302.738281 176.878189 2704.609375 181.060547 91334.296875 195.076187 25870.708984 210.039124 13799.800781 227.066849 9989.643555 270.315735 5946.811523 433.341736 235171.296875 450.423492 3647.670166 479.347015 372636.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344831 PEPMASS=443.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C29H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-23-21-26-25-31-29-20-19-27(32-2)24-28(26)29/h19-20,24-25,30-31H,3-18,21-23H2,1-2H3 INCHIAUX=ZXMNKGNYBNYQQW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344831 SCANS=1804 51.993599 9611.472656 84.081413 28948.173828 92.552742 58306.570312 105.070282 16641.902344 109.168579 11587.558594 112.534149 11371.40332 114.938347 12219.270508 130.065933 33004.496094 130.502258 10612.490234 131.072784 34202.636719 132.065308 43796.933594 143.072403 83864.125 144.080566 29186.904297 144.113373 59989.203125 145.116425 38704.90625 146.249344 13357.269531 147.067932 37712.773438 147.080093 20661.464844 148.07547 200674.234375 159.067673 271823.1875 160.074936 35275.875 162.055191 13988.171875 162.09111 2701165.0 171.173111 13693.27832 174.024277 15183.974609 174.059479 76132.804688 174.091141 12115163.0 174.122879 70504.53125 174.14949 17053.857422 184.577148 11109.701172 246.446487 12220.125977 271.244873 19432.263672 278.929626 12788.509766 282.315033 3148037.25 296.331146 17046.599609 308.330475 32774.796875 338.368317 24605.326172 340.383881 30179.638672 383.386627 17604.921875 384.374542 15400.393555 426.363495 71853.132812 443.397644 2127373.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344832 PEPMASS=443.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C29H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-23-21-26-25-31-29-20-19-27(32-2)24-28(26)29/h19-20,24-25,30-31H,3-18,21-23H2,1-2H3 INCHIAUX=ZXMNKGNYBNYQQW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344832 SCANS=1805 57.953869 70660.398438 85.101677 85217.921875 92.549271 204343.96875 92.555153 163485.625 95.577209 77151.6875 97.101532 82194.195312 104.88932 80968.898438 110.847397 87892.289062 130.065475 292835.5 131.072754 451681.46875 133.053009 118466.671875 142.064713 182581.328125 143.072632 690494.125 144.080597 323501.625 147.067688 381711.75 147.079468 185167.640625 148.0755 2904043.25 148.087402 132369.1875 158.83252 78160.359375 159.067749 2960696.0 159.080841 126889.960938 160.075409 113528.734375 162.09111 34921536.0 162.127136 121420.773438 174.032883 187272.078125 174.059998 853698.1875 174.06665 874312.875 174.091156 151253488.0 174.123108 1005092.4375 174.13176 392180.03125 174.157776 147052.0625 270.314026 103833.78125 282.251709 277588.6875 282.315063 45568856.0 296.331482 237553.328125 365.875214 88097.289062 414.362671 174688.6875 426.365021 595152.75 443.398804 32695650.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344833 PEPMASS=443.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C29H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-23-21-26-25-31-29-20-19-27(32-2)24-28(26)29/h19-20,24-25,30-31H,3-18,21-23H2,1-2H3 INCHIAUX=ZXMNKGNYBNYQQW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344833 SCANS=1806 57.067169 2186.101807 59.960899 2584.746826 70.903748 2624.483643 80.171379 2282.495361 89.768188 2412.774902 92.553101 12265.897461 104.529701 2385.672363 151.692398 2347.269043 159.06752 5342.80957 162.053848 3290.861572 162.091019 37784.648438 171.830353 2385.509766 174.090988 170322.84375 235.375153 2613.62915 282.314941 51420.203125 282.958405 2623.361328 421.188324 3018.366943 426.359528 3307.972412 443.398193 55219.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016344834 PEPMASS=443.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C29H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-23-21-26-25-31-29-20-19-27(32-2)24-28(26)29/h19-20,24-25,30-31H,3-18,21-23H2,1-2H3 INCHIAUX=ZXMNKGNYBNYQQW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344834 SCANS=1807 50.725262 2157.488281 59.913929 2389.254639 71.92691 2164.552002 74.972557 2406.821289 79.592491 2345.096924 92.552361 2992.027344 103.374893 2491.045898 105.07029 12051.212891 130.086395 11391.463867 131.072906 3932.998047 134.096085 18951.353516 135.099991 12993.37793 143.072968 6765.654297 147.068451 2947.634277 148.075272 11395.966797 159.067596 27715.691406 160.076828 3890.814453 162.054886 13643.439453 162.070923 3427.511963 162.091095 170517.3125 174.09111 863047.5625 176.070908 3486.048584 270.242218 11185.920898 271.24472 10836.730469 282.315033 172821.25 282.339966 1862.709106 296.329254 3903.524414 402.367859 3098.300049 406.819855 2915.765869 411.400818 7670.825684 414.362701 4254.872559 426.362793 6342.032227 443.39801 118462.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016344835 PEPMASS=383.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C23H50N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-23(25)27-22-19-17-20-24/h2-22,24H2,1H3,(H3,25,26,27) INCHIAUX=WSPVWSQPYLKDAE-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344835 SCANS=1808 52.161499 6665.227051 53.64447 5797.29834 57.069 7647.793457 60.0564 71432.96875 70.508957 6508.674805 72.081459 273603.78125 72.08532 7662.599121 81.089058 18391.265625 88.686523 6956.003906 92.549347 16666.462891 92.554802 14836.780273 95.850739 10268.564453 97.076347 191356.28125 111.485283 9248.862305 112.120712 7694.181641 114.086449 22811.142578 114.102753 3204247.5 114.128357 10842.84082 144.081299 7127.038086 174.091553 31508.146484 175.093948 37093.328125 176.070221 17166.650391 176.097549 19223.603516 176.259964 10067.018555 180.115891 8098.015625 193.097244 14948.246094 193.422348 8498.551758 215.979462 10181.865234 238.936859 7840.381348 308.330475 10219.058594 324.260651 18862.052734 324.282532 56024.566406 324.361786 7957515.0 366.383301 128723.375 383.308044 34738.550781 383.410004 4514395.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344836 PEPMASS=383.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C23H50N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-23(25)27-22-19-17-20-24/h2-22,24H2,1H3,(H3,25,26,27) INCHIAUX=WSPVWSQPYLKDAE-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344836 SCANS=1809 56.98048 5420.045898 60.056519 74064.351562 60.239201 5584.442871 62.196289 5705.55957 67.890701 6423.3125 72.081497 321124.1875 72.848 6551.602539 81.088943 18935.828125 84.077881 8151.061523 85.101799 6889.119141 87.693169 5826.910645 92.549019 12522.25293 92.554062 12975.988281 95.850906 10016.404297 95.899368 6801.740234 97.076508 218874.453125 97.081734 4436.529785 114.086487 22078.796875 114.102829 3339626.5 196.034378 207168.859375 206.039902 12395.344727 215.320557 6749.727051 235.078308 7617.341797 251.403198 8336.485352 273.133087 6823.280273 282.316193 9582.595703 324.238739 10374.483398 324.282959 59621.714844 324.36203 8427998.0 324.423767 27578.179688 324.442749 58547.65625 324.511078 8567.411133 341.386932 9301.427734 366.384247 129336.734375 383.278809 12102.350586 383.308167 35859.886719 383.328766 29207.265625 383.410248 4890946.5 383.492554 22983.365234 383.512604 37197.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016344837 PEPMASS=383.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C23H50N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-23(25)27-22-19-17-20-24/h2-22,24H2,1H3,(H3,25,26,27) INCHIAUX=WSPVWSQPYLKDAE-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344837 SCANS=1810 57.070648 128781.570312 60.056469 473589.78125 66.260109 82374.242188 72.077728 177901.96875 72.081467 2049474.75 81.089203 137627.609375 92.552757 164877.515625 97.076408 1665238.875 99.180962 109314.96875 114.102753 24638232.0 324.282623 447196.90625 324.361816 64357260.0 366.383453 1002689.5625 383.308044 275194.96875 383.410004 36160684.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344838 PEPMASS=383.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C23H50N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-19-22-27-23(24)25/h26H,2-22H2,1H3,(H4,24,25,27) INCHIAUX=GBSMHPHPBCXURC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344838 SCANS=1811 52.161499 6665.227051 53.64447 5797.29834 57.069 7647.793457 60.0564 71432.96875 70.508957 6508.674805 72.081459 273603.78125 72.08532 7662.599121 81.089058 18391.265625 88.686523 6956.003906 92.549347 16666.462891 92.554802 14836.780273 95.850739 10268.564453 97.076347 191356.28125 111.485283 9248.862305 112.120712 7694.181641 114.086449 22811.142578 114.102753 3204247.5 114.128357 10842.84082 144.081299 7127.038086 174.091553 31508.146484 175.093948 37093.328125 176.070221 17166.650391 176.097549 19223.603516 176.259964 10067.018555 180.115891 8098.015625 193.097244 14948.246094 193.422348 8498.551758 215.979462 10181.865234 238.936859 7840.381348 308.330475 10219.058594 324.260651 18862.052734 324.282532 56024.566406 324.361786 7957515.0 366.383301 128723.375 383.308044 34738.550781 383.410004 4514395.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344839 PEPMASS=383.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C23H50N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-19-22-27-23(24)25/h26H,2-22H2,1H3,(H4,24,25,27) INCHIAUX=GBSMHPHPBCXURC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344839 SCANS=1812 56.98048 5420.045898 60.056519 74064.351562 60.239201 5584.442871 62.196289 5705.55957 67.890701 6423.3125 72.081497 321124.1875 72.848 6551.602539 81.088943 18935.828125 84.077881 8151.061523 85.101799 6889.119141 87.693169 5826.910645 92.549019 12522.25293 92.554062 12975.988281 95.850906 10016.404297 95.899368 6801.740234 97.076508 218874.453125 97.081734 4436.529785 114.086487 22078.796875 114.102829 3339626.5 196.034378 207168.859375 206.039902 12395.344727 215.320557 6749.727051 235.078308 7617.341797 251.403198 8336.485352 273.133087 6823.280273 282.316193 9582.595703 324.238739 10374.483398 324.282959 59621.714844 324.36203 8427998.0 324.423767 27578.179688 324.442749 58547.65625 324.511078 8567.411133 341.386932 9301.427734 366.384247 129336.734375 383.278809 12102.350586 383.308167 35859.886719 383.328766 29207.265625 383.410248 4890946.5 383.492554 22983.365234 383.512604 37197.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016344840 PEPMASS=383.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C23H50N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-18-19-22-27-23(24)25/h26H,2-22H2,1H3,(H4,24,25,27) INCHIAUX=GBSMHPHPBCXURC-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344840 SCANS=1813 57.070648 128781.570312 60.056469 473589.78125 66.260109 82374.242188 72.077728 177901.96875 72.081467 2049474.75 81.089203 137627.609375 92.552757 164877.515625 97.076408 1665238.875 99.180962 109314.96875 114.102753 24638232.0 324.282623 447196.90625 324.361816 64357260.0 366.383453 1002689.5625 383.308044 275194.96875 383.410004 36160684.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344841 PEPMASS=429.38 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-23(25)27-30-20-18-21(24)22(28)29/h21H,2-20,24H2,1H3,(H,28,29)(H3,25,26,27)/t21-/m0/s1 INCHIAUX=JUHYRIWKLKNVRU-NRFANRHFSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344841 SCANS=1814 56.050381 52033.519531 57.070728 37370.132812 58.040909 112749.382812 60.056561 217023.703125 63.894169 37013.117188 70.065971 247284.40625 71.086311 48769.476562 72.041229 72270.882812 72.045097 1172452.5 74.060516 152741.4375 76.047501 56383.984375 76.051277 786225.75 77.081383 50021.382812 85.101677 49335.792969 88.039871 158321.890625 90.393883 36666.394531 92.551804 65845.125 102.055153 212700.859375 106.06118 50909.226562 116.082062 949424.8125 116.088402 23566.960938 118.050034 9113966.0 130.598694 42213.835938 148.075134 111574.445312 160.043915 203177.0 160.050323 149144.078125 160.061325 321531.21875 160.071518 28285816.0 171.572876 46525.9375 179.417206 38334.546875 282.314484 493053.90625 296.331177 52512.484375 308.259216 85765.703125 308.303772 306019.8125 308.330597 17035138.0 310.347137 91124.875 324.325897 154151.0625 326.304047 130690.5 326.342224 144744.265625 354.33609 3935863.75 370.33136 525431.875 372.345367 101053.8125 385.388763 60017.285156 387.358704 79022.445312 429.256927 136562.515625 429.379456 18998296.0 429.500122 112813.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344842 PEPMASS=429.38 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Octadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C23H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(22(28)29)18-20-30-27-23(24)25/h21,26H,2-20H2,1H3,(H,28,29)(H4,24,25,27)/t21-/m0/s1 INCHIAUX=JEBUWCWBDHAVSX-NRFANRHFSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344842 SCANS=1815 56.050381 52033.519531 57.070728 37370.132812 58.040909 112749.382812 60.056561 217023.703125 63.894169 37013.117188 70.065971 247284.40625 71.086311 48769.476562 72.041229 72270.882812 72.045097 1172452.5 74.060516 152741.4375 76.047501 56383.984375 76.051277 786225.75 77.081383 50021.382812 85.101677 49335.792969 88.039871 158321.890625 90.393883 36666.394531 92.551804 65845.125 102.055153 212700.859375 106.06118 50909.226562 116.082062 949424.8125 116.088402 23566.960938 118.050034 9113966.0 130.598694 42213.835938 148.075134 111574.445312 160.043915 203177.0 160.050323 149144.078125 160.061325 321531.21875 160.071518 28285816.0 171.572876 46525.9375 179.417206 38334.546875 282.314484 493053.90625 296.331177 52512.484375 308.259216 85765.703125 308.303772 306019.8125 308.330597 17035138.0 310.347137 91124.875 324.325897 154151.0625 326.304047 130690.5 326.342224 144744.265625 354.33609 3935863.75 370.33136 525431.875 372.345367 101053.8125 385.388763 60017.285156 387.358704 79022.445312 429.256927 136562.515625 429.379456 18998296.0 429.500122 112813.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344843 PEPMASS=406.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C26H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-20-24-18-19-25(28)26(29)23-24/h18-19,23,27-29H,2-17,20-22H2,1H3 INCHIAUX=KYJVVBVZVHTAEN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344843 SCANS=1816 57.07077 78184.929688 71.086273 84850.367188 85.10173 82681.078125 91.054718 430798.46875 92.546707 12702.356445 92.551788 76233.226562 93.209213 15258.085938 99.117416 22468.632812 101.589844 29152.072266 109.065033 63360.5625 119.049278 454817.03125 125.059837 18105.541016 126.662621 13116.53125 131.316483 13111.696289 137.05957 9112637.0 137.081512 62098.09375 249.704742 14595.347656 270.315002 2377055.25 274.449493 15763.924805 282.314972 603760.6875 329.286499 13862.911133 406.367249 14426006.0 406.478607 93828.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016344844 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22(24)25/h23H,2-21H2,1H3,(H,24,25) INCHIAUX=AZNSYMQHTJTQID-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344844 SCANS=1817 57.07077 3455545.75 60.883129 150563.640625 63.610909 186063.875 65.23587 161100.59375 69.034279 734277.0 71.049873 177943.578125 71.086273 3828569.25 78.0233 200254.40625 85.101753 3368705.0 86.060593 34012656.0 87.014679 182676.03125 87.044579 24014538.0 89.086037 541278.8125 92.549873 886371.9375 95.970871 199091.5625 101.651062 185489.71875 104.070969 841632.3125 109.108002 176750.71875 113.132874 208382.640625 125.473869 201972.109375 203.546326 180982.328125 204.11998 204846.671875 261.35022 202928.484375 263.736877 210809.9375 268.298676 266398.34375 270.284546 370313.59375 270.315125 15211081.0 293.082184 209381.09375 320.690765 207260.3125 338.310333 166608.171875 338.340912 7815633.0 356.234528 862864.625 356.26004 2286847.5 356.278625 2038394.375 356.351654 317449920.0 356.425293 1528825.5 356.443634 2266363.25 356.46994 683360.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344845 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22(24)25/h23H,2-21H2,1H3,(H,24,25) INCHIAUX=AZNSYMQHTJTQID-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344845 SCANS=1818 57.070808 1419056.625 59.181099 27291.570312 62.0294 25544.263672 68.050194 41141.421875 69.034317 243413.25 69.070686 53013.421875 71.049797 81959.773438 71.086273 1768454.25 83.08622 32786.671875 85.096451 69311.460938 85.101723 1578112.375 86.049843 118291.539062 86.060593 15084303.0 87.033798 63916.621094 87.04039 170417.1875 87.044563 10707316.0 89.086098 257599.640625 92.552063 45379.433594 99.11702 74149.789062 100.076172 90750.546875 104.070923 433866.03125 113.132843 33787.296875 116.065193 41598.550781 116.071953 45942.429688 120.587402 31545.652344 268.299713 142993.046875 270.29306 130309.992188 270.314972 6752305.0 310.348602 46051.113281 338.310425 67870.34375 338.340973 3334435.0 356.152649 87341.09375 356.206909 213062.515625 356.233307 339472.75 356.260162 1096892.75 356.27832 894671.5 356.351654 144293616.0 356.42514 689671.5625 356.443817 1056905.75 356.470337 333201.53125 356.495239 142668.625 356.524689 175962.03125 359.639404 44891.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016344846 PEPMASS=364.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C23H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23-21-25-22-26-23/h21-22,24H,2-20H2,1H3,(H,25,26) INCHIAUX=KYLUEJXKLNEISV-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344846 SCANS=1819 53.965279 342228.3125 56.050461 398503.71875 83.060951 136273552.0 83.07119 691081.875 83.321373 423266.46875 85.101433 435726.34375 91.089897 1681697.5 92.550484 940337.4375 95.055946 620113.125 95.060822 30239432.0 112.087044 2146150.25 115.942673 443034.0 209.722992 476974.90625 270.314758 7261233.0 282.315033 20646410.0 282.339539 416691.53125 320.330811 987494.25 362.351013 6373480.5 364.272675 4945057.5 364.36792 886694016.0 364.441406 4273827.0 364.463501 5950076.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344847 PEPMASS=364.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C23H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23-21-25-22-26-23/h21-22,24H,2-20H2,1H3,(H,25,26) INCHIAUX=KYLUEJXKLNEISV-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344847 SCANS=1820 52.821579 630134.0 56.050339 841368.625 57.543419 680897.125 63.58007 614283.3125 83.060959 165140080.0 91.090103 2022319.75 92.548782 2433761.75 92.555237 1775912.375 95.060852 35691724.0 100.263229 665587.3125 112.087143 2689619.25 119.926392 666515.8125 125.573151 785579.3125 162.386719 703389.25 170.444061 775630.0 211.69783 807941.8125 270.315155 9073475.0 282.314758 24753092.0 310.786011 795725.5625 362.352173 6664056.0 364.245758 2585268.25 364.273132 8128573.0 364.36795 1196198400.0 364.442352 5669441.0 364.46347 7083585.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344848 PEPMASS=364.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C23H45N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23-21-25-22-26-23/h21-22,24H,2-20H2,1H3,(H,25,26) INCHIAUX=KYLUEJXKLNEISV-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344848 SCANS=1821 72.455841 135540.765625 80.151016 145246.5625 82.050163 149994.0 83.060959 35042388.0 85.102074 204577.453125 90.74958 158307.578125 91.090233 434751.40625 92.553368 222601.171875 95.055832 168111.6875 95.060837 7981771.5 112.087196 614343.1875 160.245193 152770.296875 171.135956 156324.875 234.962143 160435.234375 270.315216 1813628.625 270.875519 153601.4375 282.314972 5279880.5 286.138306 179443.359375 320.332642 215391.140625 362.352783 1729241.25 364.272919 1499951.625 364.36795 241665520.0 364.441925 922639.0625 364.463684 1604763.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344849 PEPMASS=441.416 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28-25(27)29-22-19-17-20-23(26)24(30)31/h23H,2-22,26H2,1H3,(H,30,31)(H3,27,28,29)/t23-/m0/s1 INCHIAUX=JTQTVDJYDNTOAY-QHCPKHFHSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344849 SCANS=1822 57.070641 63945.6875 60.056469 348401.34375 67.691643 43787.820312 67.759354 46170.472656 79.989906 43430.875 82.065376 76353.507812 84.081352 6273674.0 84.085587 95581.054688 85.065163 202213.421875 85.101913 87402.632812 86.09166 67052.515625 86.096962 1148858.25 87.772491 40573.910156 92.554008 95269.625 98.096893 73518.328125 99.092056 654368.0625 102.091591 81341.453125 110.351677 95148.414062 111.092033 506075.6875 112.075981 1035375.1875 123.720413 52752.816406 124.086777 48436.582031 126.10257 1602062.0 126.111557 109989.40625 127.086609 1425425.5 128.118225 2959199.0 128.125549 74695.476562 130.086182 421046.15625 136.086716 174956.90625 137.07103 73514.34375 144.113022 16922058.0 144.135986 90475.0 154.097305 704558.3125 154.108871 84838.882812 155.081329 88193.203125 157.855957 48897.472656 172.107788 1187309.0 270.315491 275930.96875 272.663147 49376.097656 282.315063 68054.851562 308.330261 95990.40625 336.3302 67784.171875 336.361664 4568700.5 338.333923 91891.835938 338.377411 8178485.5 354.372345 146520.109375 363.372833 445236.375 364.355347 101588.125 378.383728 684899.75 380.351624 152014.171875 380.398438 964593.875 381.383179 2241776.0 382.315857 70568.148438 382.36731 5301010.0 397.372437 61273.167969 397.425964 1317030.25 399.39267 122785.617188 405.397247 111800.40625 423.405731 99497.484375 424.393494 1441061.25 441.2883 309159.78125 441.317719 174482.65625 441.415558 46915364.0 441.543152 313561.71875 441.575317 92128.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344850 PEPMASS=441.416 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Octadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28-23(24(30)31)20-17-19-22-29-25(26)27/h23,28H,2-22H2,1H3,(H,30,31)(H4,26,27,29)/t23-/m0/s1 INCHIAUX=UPRPDACHSUMRGJ-QHCPKHFHSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344850 SCANS=1823 57.070641 63945.6875 60.056469 348401.34375 67.691643 43787.820312 67.759354 46170.472656 79.989906 43430.875 82.065376 76353.507812 84.081352 6273674.0 84.085587 95581.054688 85.065163 202213.421875 85.101913 87402.632812 86.09166 67052.515625 86.096962 1148858.25 87.772491 40573.910156 92.554008 95269.625 98.096893 73518.328125 99.092056 654368.0625 102.091591 81341.453125 110.351677 95148.414062 111.092033 506075.6875 112.075981 1035375.1875 123.720413 52752.816406 124.086777 48436.582031 126.10257 1602062.0 126.111557 109989.40625 127.086609 1425425.5 128.118225 2959199.0 128.125549 74695.476562 130.086182 421046.15625 136.086716 174956.90625 137.07103 73514.34375 144.113022 16922058.0 144.135986 90475.0 154.097305 704558.3125 154.108871 84838.882812 155.081329 88193.203125 157.855957 48897.472656 172.107788 1187309.0 270.315491 275930.96875 272.663147 49376.097656 282.315063 68054.851562 308.330261 95990.40625 336.3302 67784.171875 336.361664 4568700.5 338.333923 91891.835938 338.377411 8178485.5 354.372345 146520.109375 363.372833 445236.375 364.355347 101588.125 378.383728 684899.75 380.351624 152014.171875 380.398438 964593.875 381.383179 2241776.0 382.315857 70568.148438 382.36731 5301010.0 397.372437 61273.167969 397.425964 1317030.25 399.39267 122785.617188 405.397247 111800.40625 423.405731 99497.484375 424.393494 1441061.25 441.2883 309159.78125 441.317719 174482.65625 441.415558 46915364.0 441.543152 313561.71875 441.575317 92128.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016344851 PEPMASS=384.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(25)19-22(24)23(26)27/h21-22,25H,2-20H2,1H3,(H,26,27) INCHIAUX=GKADKCLNMUOYGN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344851 SCANS=1824 57.070679 95748.140625 63.442169 38926.855469 68.05027 276412.46875 71.086067 95012.890625 77.425018 59682.574219 85.101662 124844.1875 86.060593 1186522.875 92.553253 239460.28125 96.084488 120877.921875 100.053017 47577.53125 100.076073 746792.6875 100.600922 48493.011719 114.054932 190273.84375 114.102379 115435.914062 132.05629 72049.148438 132.065414 1010213.6875 148.613785 53894.523438 214.661346 60982.351562 275.53894 52522.023438 320.330383 966037.125 325.364868 444225.15625 338.202087 60763.667969 338.340942 18875756.0 366.337158 183877.84375 374.371002 58855.921875 384.24295 387095.96875 384.263947 165603.09375 384.346375 56315088.0 384.427368 393572.9375 384.449829 343579.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016344852 PEPMASS=384.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(25)19-22(24)23(26)27/h21-22,25H,2-20H2,1H3,(H,26,27) INCHIAUX=GKADKCLNMUOYGN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344852 SCANS=1825 62.563389 1945.947998 69.626869 1947.529785 86.06031 8860.762695 90.880028 2197.12207 92.551598 4351.910156 100.075783 8333.257812 111.536667 2281.47876 132.064758 9268.273438 164.653061 2856.270508 180.88028 2326.968506 200.658875 2326.916992 319.956909 3301.394287 320.330292 6912.932129 325.363861 3590.803223 338.341003 131370.890625 338.377502 17509.474609 384.345673 405232.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344853 PEPMASS=384.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(25)19-22(24)23(26)27/h21-22,25H,2-20H2,1H3,(H,26,27) INCHIAUX=GKADKCLNMUOYGN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344853 SCANS=1826 51.442532 29789.921875 57.070808 192802.921875 66.448753 27771.951172 68.050247 265913.4375 69.0709 27772.849609 71.086304 265529.15625 85.101646 186590.046875 86.055252 59265.433594 86.0606 1159266.75 86.092377 41866.925781 86.097 553083.5625 90.388458 29849.027344 92.548347 59113.285156 92.554298 85048.554688 94.127151 27523.6875 95.037682 28842.876953 96.084503 85137.1875 100.076019 940135.3125 100.11219 40681.832031 114.055008 102197.1875 114.10273 85858.84375 127.674294 33909.296875 128.070786 41855.632812 129.191788 30888.960938 132.065384 1083244.375 132.101685 132154.765625 155.969757 34239.078125 282.314758 92856.101562 296.331604 76421.179688 320.330353 989264.9375 325.363007 219205.59375 338.235596 37075.398438 338.255341 102802.226562 338.340332 16896524.0 338.377655 13645624.0 338.406921 189878.59375 338.444794 75907.664062 338.460571 86117.273438 360.770782 39498.6875 366.335358 192391.84375 384.213806 113903.382812 384.30838 635851.5625 384.345856 42284216.0 384.384003 7548077.0 384.450653 277882.09375 384.4823 166522.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016344854 PEPMASS=384.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(25)19-22(24)23(26)27/h21-22,25H,2-20H2,1H3,(H,26,27) INCHIAUX=GKADKCLNMUOYGN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344854 SCANS=1827 50.198219 2164.89624 57.749081 1852.797974 64.207626 2252.096191 67.054947 12957.97168 67.892258 2095.314453 78.07888 2303.174561 81.070442 14351.136719 82.786003 2255.230957 84.290253 2257.307861 86.060303 6446.362305 87.422699 2449.733154 91.054527 8501.608398 92.552597 12102.745117 95.085953 20467.136719 99.044296 4078.044434 100.075912 2596.706055 101.667 2326.79126 105.069817 4009.933838 112.086906 8241.117188 114.091423 2736.210205 114.102463 9142.029297 124.086563 4821.307129 132.065018 5013.492676 160.096481 2741.9021 168.174225 3127.162842 237.444351 2289.986816 244.547195 2997.543945 246.194916 4225.184082 280.296417 3012.46167 292.297424 2547.609863 302.284882 4497.161133 320.330139 3983.151855 324.36203 5855.694824 325.365234 46475.617188 338.340942 91637.367188 338.377075 9344.962891 343.156616 3113.388672 343.295868 2498.838623 384.149475 12138.355469 384.345703 148289.03125 384.418701 7557.629883 386.213562 2549.075684 END IONS BEGIN IONS TITLE=CCMSLIB00016344855 PEPMASS=450.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C27H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27(31)32)21-23-18-19-25(29)26(30)22-23/h18-19,22,24,28-30H,2-17,20-21H2,1H3,(H,31,32) INCHIAUX=AOILFMOHXZFDMX-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344855 SCANS=1828 50.03688 7337.552734 50.039219 287658.0 57.070148 46183.546875 60.044819 10543.693359 61.024441 5637.267578 66.076447 5342.545898 71.086273 57450.976562 85.101677 47531.742188 88.039841 122933.554688 89.03849 5496.396484 92.549789 28660.228516 92.556053 12400.131836 99.982018 5024.417969 107.049606 36071.738281 111.044296 37539.808594 111.050484 9049.097656 112.586517 9072.438477 114.102478 13746.295898 119.048683 13703.083984 123.043701 6857.701172 125.05912 12596.067383 135.0439 436698.0 135.054443 14376.050781 137.059616 121373.140625 139.038803 661470.4375 139.049454 11575.339844 139.054871 11713.767578 149.059357 17581.257812 152.07045 396069.75 163.038712 229615.25 164.833282 5476.320312 166.086014 143681.4375 166.709076 6972.349121 174.090134 26546.414062 175.093857 23044.464844 176.096573 16103.655273 181.049255 486405.53125 181.064407 7302.320312 183.059769 7497.108887 191.11731 6366.164551 194.080521 8777.038086 198.07576 57868.046875 203.293701 6258.091309 268.296844 7761.736816 270.284698 10841.852539 270.315063 562322.9375 270.337189 9639.182617 271.128143 6429.252441 278.257355 6421.186035 282.313599 16753.824219 292.865051 6217.530273 324.364655 9336.496094 325.364868 33301.5625 325.873871 6072.945801 326.30484 147112.859375 384.414215 63629.65625 404.241272 23867.578125 404.351624 3375294.5 432.343872 12380.225586 450.22644 29766.603516 450.357025 5007918.0 450.457703 35659.515625 450.489258 29038.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016344856 PEPMASS=384.381 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(26)27)21-22(2)3/h22-23,25H,4-21H2,1-3H3,(H,26,27) INCHIAUX=ANWAPJNPGZGYKO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344856 SCANS=1829 55.66275 2794.263428 57.07098 15862.25293 68.047127 2961.998779 68.050201 34339.085938 71.086327 22950.322266 72.081352 4453.575195 80.567833 2849.660156 84.583687 3819.875 85.101669 21223.220703 86.055443 6372.077637 86.060562 129317.859375 86.092201 4006.935791 86.096931 34342.132812 87.37999 2554.677002 87.386772 2862.511719 92.550232 10518.164062 92.555328 3353.980713 95.416023 2894.540283 96.084053 10271.545898 100.076073 103319.507812 114.054947 24571.410156 114.102768 35880.0625 115.105972 10422.151367 132.065369 131359.359375 132.101379 9793.943359 142.782928 3469.287598 194.302536 3383.96875 243.416626 3640.394287 282.314026 4845.098633 296.3302 6420.016602 320.330292 102610.726562 324.361908 11306.668945 325.364868 91982.78125 338.292236 9287.279297 338.339752 2027682.0 338.377197 830129.0 338.426361 17324.660156 338.443817 7178.250488 338.457489 4581.196289 366.335144 21764.962891 384.213043 10510.158203 384.345001 5670708.5 384.382141 466911.25 384.450439 42219.769531 384.481934 22397.974609 384.506012 8730.963867 END IONS BEGIN IONS TITLE=CCMSLIB00016344857 PEPMASS=384.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(26)27)21-22(2)3/h22-23,25H,4-21H2,1-3H3,(H,26,27) INCHIAUX=ANWAPJNPGZGYKO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344857 SCANS=1830 57.070599 7652.625488 62.96022 2656.645264 71.086037 9979.962891 72.932587 2445.308594 82.579224 2248.125977 85.101517 4930.359375 86.060417 6681.427734 86.097 52614.714844 90.070221 3622.880371 92.552887 13196.327148 100.075684 6491.909668 100.112534 4514.388672 132.065353 5966.202637 132.101852 9899.876953 179.291809 2783.85376 181.026611 2818.791504 266.48877 2937.109863 272.47049 2528.628418 280.305634 2605.780029 282.316528 4709.635254 289.578888 3275.007568 296.330872 8142.131348 320.328644 4749.174316 338.341766 93173.265625 338.377319 1156355.125 338.460999 8280.233398 384.343872 184748.5 384.382904 950894.125 384.483521 7285.522949 END IONS BEGIN IONS TITLE=CCMSLIB00016344858 PEPMASS=392.318 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C21H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h3-21H2,1-2H3,(H,23,24,25) INCHIAUX=HZGFWLKLHMAGIY-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344858 SCANS=1831 50.738281 62794.96875 53.996899 68639.179688 57.07077 1363275.5 58.063358 112175.679688 58.06596 1336668.25 71.082947 98158.632812 71.086273 1070023.75 71.278763 76133.125 72.081459 182838.859375 83.06105 203979.453125 85.101677 857197.625 92.548691 221976.078125 92.554718 150212.171875 93.677994 81796.109375 95.060631 79787.664062 96.995506 149002.9375 98.077263 301956.8125 121.064728 721498.6875 122.026894 675683.875 122.06813 782293.75 123.070183 164934.078125 138.021957 188678.296875 140.037384 33954292.0 152.039261 102400.578125 246.079178 94091.367188 272.321381 122469.875 296.29718 195157.703125 296.330383 3922217.25 310.346375 1420130.0 376.759064 86365.953125 392.180969 340794.5625 392.212738 1030213.9375 392.233887 942016.6875 392.318542 158093520.0 392.399994 2204014.5 392.425171 640775.375 392.456268 285623.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344859 PEPMASS=392.319 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C21H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h3-21H2,1-2H3,(H,23,24,25) INCHIAUX=HZGFWLKLHMAGIY-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344859 SCANS=1832 57.070789 131745.28125 58.065979 165803.78125 62.44437 4587.28125 67.712334 4865.768555 69.835548 4897.05957 71.082558 7249.847168 71.086288 143134.03125 72.081413 6960.071777 72.776756 4512.325684 83.061119 6665.849121 85.101761 100448.382812 88.867607 5650.408203 92.549507 21475.882812 93.070229 6546.014648 93.581253 5891.325684 96.995682 22299.630859 98.077316 29347.402344 103.27198 5985.07373 109.626678 5827.95166 121.064903 346014.875 121.072182 6494.576172 122.027039 95776.757812 122.068237 297866.03125 123.070831 71885.578125 138.022095 16948.255859 140.014862 27911.070312 140.019272 17443.482422 140.037445 4036117.25 140.055435 26824.220703 140.059906 31167.638672 140.08609 7378.620117 152.038757 8645.495117 161.787201 5442.296387 175.222809 5282.749023 270.315521 13496.206055 271.319122 36735.136719 272.322693 40852.710938 282.315094 6361.792969 296.330658 433044.8125 310.346771 135677.75 324.111267 6293.606934 364.36734 33434.761719 388.594482 13376.592773 392.120331 16281.227539 392.153442 16076.955078 392.181396 36318.957031 392.212585 107294.273438 392.233978 87809.554688 392.318878 15909697.0 392.372009 648113.5 392.403473 65938.351562 392.425903 93459.398438 392.485168 20077.431641 392.545532 10296.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016344860 PEPMASS=414.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C21H45NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h3-21H2,1-2H3,(H,23,24,25) INCHIAUX=HZGFWLKLHMAGIY-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344860 SCANS=1833 50.417019 4217.069824 52.490341 4647.875977 56.04929 33440.414062 56.052189 12194.124023 57.06963 53882.03125 57.072811 22152.589844 58.064999 11708.992188 59.248341 4041.335205 64.067436 4410.129395 69.069649 7567.10791 70.06472 49869.246094 70.068932 12350.820312 71.085129 80771.953125 71.089493 14412.388672 71.56308 5404.20752 72.08033 21082.039062 74.059601 22253.455078 80.180267 4345.462402 83.085281 9453.549805 83.089607 4949.489746 84.044296 8182.830566 84.080429 12443.106445 85.028412 9992.586914 85.100647 76012.828125 85.106056 6828.205078 88.075127 36942.035156 88.581993 6702.061035 92.550453 23283.070312 97.100723 6404.714355 98.059372 29474.121094 102.055313 238978.171875 102.061409 12919.958984 112.112137 6612.073242 116.070808 184270.0625 118.064438 23296.591797 118.071999 6171.345215 119.068367 7397.929688 120.06501 14463.581055 126.127563 5899.021484 130.9776 4960.60498 132.080765 134417.765625 133.084152 62816.992188 133.678299 5123.790039 144.080658 1589623.375 144.091141 22331.003906 144.096405 24317.619141 145.049667 83319.632812 145.084137 852085.0625 145.094482 9796.299805 162.019974 5797.029785 168.683044 5381.241211 224.590057 5885.922852 243.019943 8637.734375 268.300446 8494.892578 270.31662 8037.119141 271.321075 6286.341309 282.315155 510831.40625 283.272644 21384.607422 283.288422 26133.744141 283.31842 1037539.6875 296.333618 6706.921875 297.337921 6094.736816 308.281281 17805.369141 308.297821 24146.832031 308.330566 619537.625 310.346191 119206.984375 326.341034 274153.03125 336.288116 10147.854492 336.325409 258804.171875 354.221283 9362.342773 354.249725 33083.792969 354.275818 87245.617188 354.294281 134254.0625 354.33609 3157601.75 354.39035 40130.554688 368.351715 188508.453125 372.302887 13717.261719 372.346741 328705.09375 396.346771 45589.140625 397.329315 15796.371094 414.221771 28445.099609 414.251221 104005.585938 414.3078 852285.5 414.364868 1547935.25 414.41449 564372.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344861 PEPMASS=414.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(27)28)21(2)29-22(3)26/h21,23,25H,4-20H2,1-3H3,(H,27,28)/t21-,23+/m1/s1 INCHIAUX=NOKHMZZOXCHYKC-GGAORHGYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344861 SCANS=1834 56.050381 190222.609375 57.070801 291991.5625 58.06591 44282.097656 68.188232 17169.074219 69.070587 21481.535156 70.065811 252108.765625 71.082558 23267.728516 71.08625 390818.40625 72.081413 91093.335938 74.060791 104118.867188 83.085991 45476.890625 84.044868 33181.625 84.081421 32948.40625 85.028923 29688.322266 85.101707 364819.28125 88.076157 140650.953125 88.581993 33829.140625 91.060516 21599.269531 92.552727 28485.349609 97.101463 44692.925781 98.060516 144462.828125 102.055283 1012679.8125 102.062187 23224.685547 103.587471 22848.242188 112.112541 34668.46875 116.062683 46669.820312 116.070778 799400.375 118.065376 102529.679688 119.068687 42383.324219 119.724808 20510.691406 120.065826 42647.871094 132.070679 27649.074219 132.080688 647002.0 132.090103 43643.171875 133.08403 317333.625 144.05687 46903.65625 144.080658 7253404.0 144.104111 47307.132812 144.543793 22063.892578 145.049805 319094.46875 145.084122 4137770.0 235.283722 21979.511719 243.017319 23671.228516 265.295654 21400.140625 268.299347 54059.398438 270.315796 31077.777344 271.317047 23713.025391 282.315094 2457948.5 283.31839 4639618.0 308.30368 50395.320312 308.330505 2675335.5 310.345886 288041.34375 326.341034 1305482.625 334.185181 20250.935547 336.295105 19738.191406 336.325226 990141.5 354.246338 77763.015625 354.33606 13312115.0 368.351776 813686.0625 372.298889 51317.996094 372.346802 1377347.625 372.383148 27329.761719 381.479065 24497.945312 396.346954 180786.21875 414.300751 677699.5 414.356567 7155946.5 414.399719 1653883.125 414.506165 46454.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016344862 PEPMASS=414.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(27)28)21(2)29-22(3)26/h21,23,25H,4-20H2,1-3H3,(H,27,28)/t21-,23+/m1/s1 INCHIAUX=NOKHMZZOXCHYKC-GGAORHGYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344862 SCANS=1835 54.007191 2523.295654 56.050129 9299.925781 56.481689 2072.782227 57.070511 9737.868164 66.878349 2419.168701 69.403557 2303.277344 70.065628 11769.105469 71.086243 19149.960938 72.081467 5425.833496 85.101891 14325.042969 85.880257 2808.675781 88.076118 5423.997559 92.553001 17211.582031 98.060417 5182.829102 102.055351 44089.832031 116.07093 33245.03125 127.960953 2475.609619 132.080688 9193.132812 133.083588 2752.585449 144.080704 109208.820312 145.049316 11094.333984 145.084213 52628.433594 167.310196 2740.739746 214.103149 2923.280518 231.006363 3386.950684 243.016541 9112.887695 259.001648 13830.273438 282.315125 30410.869141 283.318512 67611.734375 308.330566 98840.625 310.346069 31112.091797 326.341492 54550.019531 336.325287 44027.5625 352.805023 3010.802734 354.33606 566257.875 368.35257 34900.007812 372.346863 56854.0625 396.346954 7499.339355 397.32663 15678.280273 402.205231 2783.646484 414.300293 227880.921875 414.356934 348625.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016344863 PEPMASS=472.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C26H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(26(31)32)20-22-33-25(30)19-18-24(28)29/h23,27H,2-22H2,1H3,(H,28,29)(H,31,32)/t23-/m0/s1 INCHIAUX=YFAYURBAIHKXGI-QHCPKHFHSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344863 SCANS=1836 52.484531 68354.3125 56.050072 9380.981445 56.073719 2346.901855 57.070461 9378.717773 59.600891 2420.977051 66.761887 2629.529541 70.06263 2860.909424 70.065788 37948.0625 71.086021 8853.867188 74.024178 6756.144043 74.060677 32190.505859 75.479683 2704.347656 84.044731 3978.252441 85.101593 6985.384277 86.443077 3554.473877 88.039719 16648.617188 92.54763 6508.015625 92.553947 9472.540039 101.023491 13529.831055 102.055237 97055.65625 103.039459 3824.19873 105.069847 12792.547852 107.27034 2830.837891 109.028938 4294.487793 118.087929 3737.560791 119.189957 3692.693359 119.565292 3109.828125 120.065552 14911.680664 122.096642 15717.304688 140.037933 3963.01709 152.037247 18814.566406 174.090729 16737.144531 183.065659 3139.664062 203.054718 6278.797852 220.789001 2834.60376 250.146957 9143.503906 282.172668 32200.185547 308.330475 552181.875 326.305969 16338.100586 326.34079 236112.390625 354.335815 736007.4375 372.277527 4277.217285 372.346436 270077.59375 378.332062 4310.784668 385.348206 4363.990723 390.338135 4486.870605 470.252289 5496.328613 472.222168 8581.475586 472.362213 1260516.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344864 PEPMASS=374.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C26H47N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-27-25-23-26-21-18-17-19-22-26/h17-19,21-22,27H,2-16,20,23-25H2,1H3 INCHIAUX=YHXZHKAPFQYOFM-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344864 SCANS=1837 57.070702 2119321.25 59.65176 946996.8125 67.481377 808571.75 71.086182 2511169.0 74.393463 1053130.5 79.054817 4750162.0 85.101837 1801942.5 88.697762 945145.375 92.549767 7394278.5 92.556068 2426664.0 93.592117 3074201.25 95.050117 1188520.125 96.26506 977090.5 103.054779 4007996.25 105.051361 1459053.125 105.055748 3655972.0 105.070168 536040224.0 122.096443 8086847.5 124.318092 1033098.375 282.314941 16727951.0 374.278656 9682831.0 374.300323 11217513.0 374.37735 1754413056.0 374.477875 11433619.0 377.91983 1347430.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344865 PEPMASS=429.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Octadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31)23-27(25)28/h18-19,23-24,29-31H,2-17,20-22H2,1H3 INCHIAUX=FDQBBYIUCKSDDO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344865 SCANS=1838 60.174141 10753.561523 64.500061 8718.567383 65.04023 8611.111328 67.749634 10745.798828 70.065727 16072.484375 70.577408 12258.579102 72.045067 62584.117188 76.050987 38523.4375 88.039917 13863.748047 92.552139 16665.013672 97.824593 12149.415039 102.054848 15079.951172 115.054314 36794.03125 116.082253 34912.277344 117.05732 25136.146484 118.049973 474917.46875 118.058418 27972.601562 120.080437 13682.904297 132.080521 129814.875 133.064865 35248.945312 134.059952 292940.34375 142.064484 31388.044922 143.073318 15696.613281 144.080505 26225.496094 146.013062 10231.076172 148.075485 1704023.75 151.047455 11560.273438 159.067093 18847.181641 160.024155 14641.227539 160.047501 110415.273438 160.052643 37499.648438 160.075348 17648028.0 160.097534 81920.226562 160.103119 106304.328125 160.136215 16771.921875 160.751923 11003.827148 161.078903 48699.675781 162.091599 16182.714844 174.091263 116904.054688 176.908905 11685.363281 206.889023 10606.619141 225.953674 13701.379883 231.00676 39465.359375 232.014069 44932.542969 245.99411 68519.195312 268.299744 30589.076172 270.31543 46507.550781 273.016144 350389.0 282.251526 36830.21875 282.315063 5766422.5 283.31311 14215.75 296.331055 25029.011719 308.30365 15917.541992 308.330475 839873.75 354.335602 173861.21875 370.330994 32136.058594 388.307434 17718.455078 400.347534 104107.007812 412.348267 532812.9375 429.382538 5032768.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344866 PEPMASS=429.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Octadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31)23-27(25)28/h18-19,23-24,29-31H,2-17,20-22H2,1H3 INCHIAUX=FDQBBYIUCKSDDO-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344866 SCANS=1839 70.577744 8173.591797 71.810898 5177.167969 71.861 5162.081055 81.406357 5298.067871 85.101791 10562.662109 90.020897 5991.354004 92.549751 8520.788086 107.343201 7256.546387 115.054558 28675.285156 117.057373 12279.540039 118.049873 7720.208496 120.945061 5725.445312 130.063797 8231.522461 132.080719 79682.71875 133.051376 6425.095215 133.064697 19062.544922 134.05986 184927.296875 139.6633 8289.198242 142.065338 14116.743164 144.080582 15527.290039 148.07547 1151387.375 159.068237 11259.75 160.023788 15609.880859 160.039658 25609.712891 160.047607 76877.1875 160.054047 42423.847656 160.075455 11604581.0 160.103043 76809.171875 160.111069 28280.091797 160.134323 9637.947266 174.090622 15662.378906 240.131424 6440.900879 270.314484 19662.003906 273.01413 10374.15918 282.250122 23635.035156 282.315002 3748096.5 282.365295 18494.054688 282.379944 21782.316406 296.3302 22910.748047 308.329773 14052.063477 314.139648 6504.180664 316.526703 5905.121094 339.142242 6898.181641 409.494324 6383.412109 411.37085 13362.253906 429.38324 2613031.75 429.538971 10818.735352 END IONS BEGIN IONS TITLE=CCMSLIB00016344867 PEPMASS=378.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C20H43NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h21H,2-20H2,1H3,(H,22,23,24) INCHIAUX=GBOPXAULXQSECQ-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344867 SCANS=1840 51.138901 4586.253906 51.175308 5367.592773 52.041328 5050.96582 54.28397 4715.210449 56.650841 4391.969727 57.070759 144098.078125 58.0658 16450.533203 61.002682 5300.362305 69.070389 6130.050293 71.082558 9825.666016 71.086273 158428.65625 73.580917 6478.675781 79.144707 5388.726562 83.060806 33256.269531 83.4823 6128.76709 85.101753 108260.796875 92.059311 5923.490234 92.551971 31413.910156 94.573822 13999.990234 95.060738 15282.685547 105.070297 7729.47168 108.011658 246396.734375 122.096313 16403.21875 126.02198 2057565.5 138.023071 8230.807617 160.075302 22909.023438 174.091171 87178.460938 232.098419 6372.468262 282.315216 20042.486328 296.297089 9627.603516 296.330414 141034.984375 360.336304 16313.804688 378.201111 45027.148438 378.30304 7275872.0 378.382965 475171.0 378.433807 13347.639648 378.485809 12162.022461 END IONS BEGIN IONS TITLE=CCMSLIB00016344868 PEPMASS=413.388 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-29-24-22-26-25-30-28-21-18-17-20-27(26)28/h17-18,20-21,25,29-30H,2-16,19,22-24H2,1H3 INCHIAUX=VOBCHHSFSHYHIA-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344868 SCANS=1841 56.266628 65737.9375 64.896347 59791.226562 65.012207 72543.679688 68.730362 81815.8125 92.484421 68259.429688 92.549393 420315.34375 92.555672 118546.875 117.070061 120611.234375 118.065353 427157.0 119.959824 65543.867188 129.195953 77093.484375 132.080734 3115082.75 132.088669 59109.097656 135.338577 73976.078125 143.07254 97570.601562 144.080627 40165884.0 144.09938 223075.875 144.104141 296583.5 268.551941 75118.265625 270.313965 129992.617188 280.471069 87715.484375 282.315033 25633140.0 296.331085 139331.546875 385.034912 81668.789062 396.32196 156445.640625 398.258423 89721.460938 413.388306 16114851.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344869 PEPMASS=413.388 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-29-24-22-26-25-30-28-21-18-17-20-27(26)28/h17-18,20-21,25,29-30H,2-16,19,22-24H2,1H3 INCHIAUX=VOBCHHSFSHYHIA-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344869 SCANS=1842 52.12402 2590.858643 53.302528 2647.354492 63.6889 3267.117188 70.5774 4201.65332 71.086327 3201.214111 83.177643 3285.302979 84.081337 14053.96875 86.096786 3220.119385 87.174011 3401.600098 90.493874 3481.226074 92.548302 5452.425781 92.554291 7512.301758 100.777573 3671.191895 103.766922 3282.063477 114.10273 14466.375977 115.054298 2929.608154 117.070236 6225.912598 118.065468 32509.246094 124.004539 3390.670898 128.118027 3874.371338 132.070602 7318.993164 132.08075 186263.859375 132.088486 2980.497803 132.091202 3107.848633 143.072952 5816.88623 144.080688 2336129.0 144.112427 25017.818359 146.095673 4249.758789 152.036911 3631.681152 160.075485 10383.552734 161.107117 7133.952637 197.088409 6346.751465 214.115326 9141.123047 253.039032 12482.133789 268.299835 9209.688477 270.314331 6854.496582 282.251343 8251.540039 282.315155 1422344.0 296.330505 7940.885254 308.33017 9778.969727 310.347809 15558.598633 336.32431 8746.12793 353.351196 4501.368652 354.335693 24184.042969 355.280487 3624.218994 381.393219 11486.387695 395.374786 5435.853516 396.31842 5146.609863 413.387421 738185.375 414.302338 15084.567383 END IONS BEGIN IONS TITLE=CCMSLIB00016344870 PEPMASS=413.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-29-24-22-26-25-30-28-21-18-17-20-27(26)28/h17-18,20-21,25,29-30H,2-16,19,22-24H2,1H3 INCHIAUX=VOBCHHSFSHYHIA-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344870 SCANS=1843 56.63615 2069.919189 63.124352 1756.538574 68.010643 2067.991943 77.027023 2337.046143 92.552261 3256.619873 94.147362 2461.198242 111.009102 2348.84375 132.080566 8613.045898 144.068771 5287.914062 144.080536 163424.59375 144.092499 3477.531006 150.441589 2877.767578 234.349258 2398.723145 282.314911 90952.59375 308.686554 2585.564941 331.632446 3125.262695 413.271088 3123.921387 413.317932 13821.738281 413.387848 64885.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016344871 PEPMASS=413.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-29-24-22-26-25-30-28-21-18-17-20-27(26)28/h17-18,20-21,25,29-30H,2-16,19,22-24H2,1H3 INCHIAUX=VOBCHHSFSHYHIA-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344871 SCANS=1844 56.587898 2261.651367 67.785583 2449.060303 68.05867 2156.529053 74.376717 2334.667725 76.710167 2215.036621 84.728523 2266.566406 87.360893 2514.327148 91.836647 2196.792725 92.553268 12026.775391 115.032516 10883.017578 118.06559 3587.321289 132.080643 32268.212891 144.080597 406837.75 161.037796 10939.075195 276.602631 3046.153564 276.635254 2903.11377 282.315002 202293.453125 327.382294 3497.821533 413.264099 4937.311523 413.319031 100299.570312 413.388489 111499.734375 414.3013 3233.194092 END IONS BEGIN IONS TITLE=CCMSLIB00016344872 PEPMASS=390.372 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h18-21,27-28H,2-17,22-24H2,1H3 INCHIAUX=VHKITXAFJRUMCW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344872 SCANS=1845 57.070629 28199.990234 71.08622 39115.410156 74.110863 6076.200684 77.039146 12214.416016 77.883232 6864.90332 81.025833 6308.558594 85.101448 36098.230469 91.012337 8999.539062 91.054657 56927.867188 91.590088 6461.248535 92.033562 10098.757812 92.548798 22278.455078 92.555183 16519.958984 93.070374 183615.375 95.049583 31717.085938 97.590927 16424.978516 103.054573 73458.828125 105.070084 26540.304688 121.031258 9756.475586 121.041344 19414.115234 121.046677 43241.710938 121.050713 40448.234375 121.064903 7537780.5 121.079391 41461.992188 121.083214 55726.941406 182.022675 7550.733887 204.796066 7514.261719 270.315063 986177.5 282.315582 21640.402344 305.74588 8003.648926 342.319519 8085.356934 344.318298 57521.738281 372.360077 36058.375 379.407318 7949.162598 390.372314 7740108.0 390.453461 34198.542969 390.478333 55249.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016344873 PEPMASS=390.372 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h18-21,27-28H,2-17,22-24H2,1H3 INCHIAUX=VHKITXAFJRUMCW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344873 SCANS=1846 53.039619 2460.134521 57.070629 10126.643555 66.201767 2644.369141 68.64016 2929.54834 71.086098 13028.052734 77.039284 3864.129883 83.185593 2929.944336 85.101852 18918.353516 91.054657 25994.990234 92.552551 4677.517578 93.070358 77888.773438 94.374603 2700.535156 95.049461 12827.430664 97.591141 7130.588867 102.635437 3195.684082 103.054619 34091.332031 104.314209 2659.561035 105.044937 4114.145996 105.07016 13235.77832 111.044289 3547.421143 121.041328 8677.749023 121.046608 17340.726562 121.050873 15011.322266 121.064903 3300227.25 121.083092 25322.591797 121.08799 6861.971191 134.096573 3177.435303 144.080795 11678.216797 148.034424 3774.104736 160.075531 31805.021484 168.8992 3205.475586 177.102264 9517.079102 197.087662 51878.570312 214.11438 29222.287109 230.083862 4879.510254 231.006866 8445.509766 258.982544 7127.809082 270.315094 454560.25 282.315613 6517.893066 314.745789 3290.094971 346.171387 5943.521484 363.19809 4182.297363 372.361145 17241.466797 390.208466 5015.616211 390.266876 18952.289062 390.372284 3436448.25 390.453735 15212.208008 390.478668 25548.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016344874 PEPMASS=390.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h18-21,27-28H,2-17,22-24H2,1H3 INCHIAUX=VHKITXAFJRUMCW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344874 SCANS=1847 55.158871 1996.384277 62.98238 4632.530762 66.626297 2513.088135 70.041107 2479.952148 76.028374 2658.085449 80.388367 2610.244629 85.101334 3057.934082 91.05452 5197.079102 92.5513 4343.31543 93.070259 12289.576172 103.05452 3621.730713 104.992737 3797.561768 108.784439 2879.400635 112.958717 2526.378662 121.064903 466932.03125 127.37558 2811.401855 146.0186 7298.45752 192.06076 18167.53125 196.034332 1116120.25 197.037842 90954.804688 206.040039 9659.615234 207.04274 5243.141113 237.063095 2840.351074 259.059662 9256.780273 264.021362 30644.294922 270.315002 58827.03125 322.14212 28315.753906 327.045319 3860.146729 390.372406 1042971.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344875 PEPMASS=390.372 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h18-21,27-28H,2-17,22-24H2,1H3 INCHIAUX=VHKITXAFJRUMCW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344875 SCANS=1848 53.81031 2265.435303 57.070629 6166.202148 69.095284 2353.53125 71.086197 10557.563477 77.012466 2446.90332 82.50164 2781.279541 85.101753 5962.775879 90.037453 3133.010742 91.054459 13106.995117 92.03344 5298.807617 92.548683 7451.555664 92.554649 5538.256836 93.070343 35382.824219 95.049477 5288.475586 103.054466 11635.567383 105.045647 2360.199463 109.07663 3008.193359 121.064903 1250164.625 121.08297 8016.911621 163.101746 3003.244873 225.645584 3084.013184 270.284912 3274.183594 270.315125 172772.5 308.331177 5496.720215 342.319336 6951.897949 343.322235 4684.777832 344.316498 90258.976562 390.32373 152219.796875 390.37207 1398140.625 390.4534 7870.893066 390.474335 6875.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016344876 PEPMASS=390.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h18-21,27-28H,2-17,22-24H2,1H3 INCHIAUX=VHKITXAFJRUMCW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344876 SCANS=1849 53.54512 1813.100464 54.89204 1756.12915 62.00692 2141.292725 67.596687 2007.466919 92.552917 10791.378906 107.43792 2206.33374 121.064796 74640.445312 146.274689 2231.307861 160.582352 2518.227783 183.390259 2343.812988 192.4142 2407.660889 270.314575 8797.59668 304.067505 3086.862061 390.371857 85287.117188 392.99231 2962.953613 END IONS BEGIN IONS TITLE=CCMSLIB00016344877 PEPMASS=390.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h18-21,27-28H,2-17,22-24H2,1H3 INCHIAUX=VHKITXAFJRUMCW-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch2_P2_B8.mzML:scan:4880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344877 SCANS=1850 61.53529 2076.438232 62.292549 1916.481812 64.614479 2271.575928 78.629562 2317.068848 85.390442 1989.240356 92.552963 13877.310547 93.069977 7020.378906 93.711243 2546.47583 100.494972 2460.270996 103.054359 3046.368896 108.284737 2135.915771 112.270714 3030.50293 121.064842 341933.84375 179.371521 2605.886963 270.315247 41463.421875 372.360565 2965.226562 390.371887 484151.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016344878 PEPMASS=206.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO2/c1-10(12(14)15)13-9-5-8-11-6-3-2-4-7-11/h2-8,10,13H,9H2,1H3,(H,14,15)/b8-5+ INCHIAUX=UGDJYVPCNYFVAO-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344878 SCANS=1851 50.016281 13782.761719 51.024181 28219.355469 52.032051 8759.874023 56.050282 15150.364258 61.011768 11544.838867 63.023899 26303.798828 65.039543 16453.572266 72.023331 10034.826172 74.060631 8259.432617 91.04982 17871.285156 91.054749 867660.125 92.550911 33624.601562 102.055511 28860.03125 104.053062 153867.765625 114.05471 45928.949219 115.054497 996220.0 116.062447 44150.082031 116.45752 16848.410156 116.998917 12010.391602 117.032822 49310.269531 117.042763 57060.773438 117.047653 109128.976562 117.052963 271581.8125 117.056557 316699.78125 117.070091 41495540.0 117.083656 141137.328125 117.087601 300026.28125 117.092407 88727.242188 117.102524 62526.53125 117.111992 24705.958984 117.234993 12231.630859 117.687523 18553.859375 133.031647 318122.96875 150.058029 133718.828125 160.113297 154165.015625 206.118164 840298.0625 206.190247 10321.516602 END IONS BEGIN IONS TITLE=CCMSLIB00016344879 PEPMASS=291.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O2/c16-15(17)19-11-5-9-13(14(20)21)18-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13,18H,5,9-11H2,(H,20,21)(H4,16,17,19)/b8-4+ INCHIAUX=YEOODVZRSOLQRP-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344879 SCANS=1852 56.330101 309397.375 60.05344 508725.59375 60.056461 8969220.0 63.355091 239044.71875 63.660809 256894.8125 69.381393 275230.25 70.065849 5830366.0 72.081367 1373141.5 72.793953 454866.0625 74.731956 287793.75 87.079628 3808514.0 91.054688 864606.0 92.549591 830352.8125 93.161636 326009.375 97.076447 905123.375 97.739113 298569.40625 98.060257 513024.59375 105.147949 346051.6875 110.431442 321358.375 112.087181 7937950.0 113.071602 468208.90625 114.055168 954430.5 114.102798 8339156.5 115.05442 5283500.5 115.086777 1795571.0 116.070747 6795599.0 117.052856 1631833.25 117.070038 288899328.0 117.083527 1408922.25 117.087471 1835165.375 117.091911 499925.25 127.155228 305953.46875 130.088058 703733.0 130.097427 10112941.0 133.096771 2365650.5 158.092255 18140072.0 158.105484 526506.625 174.098969 384677.15625 174.110886 23172682.0 175.118942 902258.0 176.11824 4752200.5 188.143829 2290998.25 201.001007 326509.71875 214.121109 298061.65625 230.164719 382580.84375 232.132736 6949611.5 245.17569 1586492.125 246.159805 4991289.0 247.190872 2105224.0 261.002563 336826.0625 262.500183 341780.71875 273.170624 5190213.0 274.154358 4393397.5 291.180969 171774624.0 291.248169 1318528.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344880 PEPMASS=313.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O2/c16-15(17)19-11-5-9-13(14(20)21)18-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13,18H,5,9-11H2,(H,20,21)(H4,16,17,19)/b8-4+ INCHIAUX=YEOODVZRSOLQRP-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344880 SCANS=1853 55.176899 24546.558594 60.32542 25472.304688 65.001823 28728.8125 70.221848 23863.683594 73.78717 26078.207031 81.030533 33124.664062 92.047577 179060.5625 92.549889 74899.242188 92.555183 38187.230469 94.038147 27726.962891 108.053291 75726.640625 109.061157 52722.597656 112.086899 37788.753906 115.054543 58546.671875 117.070068 2682735.25 117.076683 32148.013672 135.052567 162944.75 136.036819 1204954.5 136.083694 31443.128906 137.06842 360345.21875 138.052338 437846.25 150.052521 56058.597656 152.079102 105986.242188 152.102768 42044.40625 162.063568 4718685.5 163.047791 118006.710938 177.073807 110229.867188 178.058273 81277.234375 178.082123 358600.0625 179.090317 400450.8125 180.074066 3572169.5 180.107666 38372.039062 195.084824 102529.835938 196.092941 200003.546875 197.101028 54227.898438 198.099701 34354.742188 208.109222 67275.320312 226.119888 257659.21875 235.119324 31402.626953 236.104385 75673.820312 249.060165 38100.324219 250.06427 311990.125 253.130722 3877359.25 254.114731 5948857.5 267.156677 33662.050781 271.140808 135412.921875 278.126068 88340.15625 295.152405 6647795.0 296.136566 673224.625 313.08609 80796.3125 313.162842 8695678.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344881 PEPMASS=291.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H22N4O2/c16-13(14(20)21)9-5-11-19-15(17)18-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11,16H2,(H,20,21)(H3,17,18,19)/b8-4+ INCHIAUX=UAKOKXTYNXOMIY-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344881 SCANS=1854 56.330101 309397.375 60.05344 508725.59375 60.056461 8969220.0 63.355091 239044.71875 63.660809 256894.8125 69.381393 275230.25 70.065849 5830366.0 72.081367 1373141.5 72.793953 454866.0625 74.731956 287793.75 87.079628 3808514.0 91.054688 864606.0 92.549591 830352.8125 93.161636 326009.375 97.076447 905123.375 97.739113 298569.40625 98.060257 513024.59375 105.147949 346051.6875 110.431442 321358.375 112.087181 7937950.0 113.071602 468208.90625 114.055168 954430.5 114.102798 8339156.5 115.05442 5283500.5 115.086777 1795571.0 116.070747 6795599.0 117.052856 1631833.25 117.070038 288899328.0 117.083527 1408922.25 117.087471 1835165.375 117.091911 499925.25 127.155228 305953.46875 130.088058 703733.0 130.097427 10112941.0 133.096771 2365650.5 158.092255 18140072.0 158.105484 526506.625 174.098969 384677.15625 174.110886 23172682.0 175.118942 902258.0 176.11824 4752200.5 188.143829 2290998.25 201.001007 326509.71875 214.121109 298061.65625 230.164719 382580.84375 232.132736 6949611.5 245.17569 1586492.125 246.159805 4991289.0 247.190872 2105224.0 261.002563 336826.0625 262.500183 341780.71875 273.170624 5190213.0 274.154358 4393397.5 291.180969 171774624.0 291.248169 1318528.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344882 PEPMASS=313.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC/C=C/c1ccccc1)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H22N4O2/c16-13(14(20)21)9-5-11-19-15(17)18-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11,16H2,(H,20,21)(H3,17,18,19)/b8-4+ INCHIAUX=UAKOKXTYNXOMIY-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344882 SCANS=1855 55.176899 24546.558594 60.32542 25472.304688 65.001823 28728.8125 70.221848 23863.683594 73.78717 26078.207031 81.030533 33124.664062 92.047577 179060.5625 92.549889 74899.242188 92.555183 38187.230469 94.038147 27726.962891 108.053291 75726.640625 109.061157 52722.597656 112.086899 37788.753906 115.054543 58546.671875 117.070068 2682735.25 117.076683 32148.013672 135.052567 162944.75 136.036819 1204954.5 136.083694 31443.128906 137.06842 360345.21875 138.052338 437846.25 150.052521 56058.597656 152.079102 105986.242188 152.102768 42044.40625 162.063568 4718685.5 163.047791 118006.710938 177.073807 110229.867188 178.058273 81277.234375 178.082123 358600.0625 179.090317 400450.8125 180.074066 3572169.5 180.107666 38372.039062 195.084824 102529.835938 196.092941 200003.546875 197.101028 54227.898438 198.099701 34354.742188 208.109222 67275.320312 226.119888 257659.21875 235.119324 31402.626953 236.104385 75673.820312 249.060165 38100.324219 250.06427 311990.125 253.130722 3877359.25 254.114731 5948857.5 267.156677 33662.050781 271.140808 135412.921875 278.126068 88340.15625 295.152405 6647795.0 296.136566 673224.625 313.08609 80796.3125 313.162842 8695678.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344883 PEPMASS=249.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O3/c14-12(16)9-11(13(17)18)15-8-4-7-10-5-2-1-3-6-10/h1-7,11,15H,8-9H2,(H2,14,16)(H,17,18)/b7-4+ INCHIAUX=LNIQWBIOVMZTPF-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344883 SCANS=1856 51.023842 63323.085938 63.969872 53594.648438 91.054642 426415.90625 91.499527 74470.242188 92.552498 227584.65625 97.979568 61783.078125 115.054367 1499836.25 117.03334 111048.34375 117.052567 507967.8125 117.070038 84296304.0 117.083542 404864.21875 117.087448 519924.78125 117.102371 132860.84375 138.938843 66889.804688 157.444824 68793.96875 159.857773 64779.238281 161.207855 64476.144531 173.84082 73081.984375 249.123154 676964.75 267.996918 68424.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344884 PEPMASS=271.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C13H16N2O3/c14-12(16)9-11(13(17)18)15-8-4-7-10-5-2-1-3-6-10/h1-7,11,15H,8-9H2,(H2,14,16)(H,17,18)/b7-4+ INCHIAUX=LNIQWBIOVMZTPF-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344884 SCANS=1857 65.155083 17898.310547 67.003548 23367.822266 71.000191 19068.488281 71.98291 23873.087891 74.593102 20797.357422 83.554787 20306.738281 86.015266 21974.53125 91.05513 22787.832031 92.548523 48065.417969 92.554443 43826.769531 96.161179 18655.119141 109.03746 161275.375 110.021523 61108.921875 110.045433 153088.40625 111.227509 25444.451172 115.054604 62804.4375 117.070068 3622125.0 120.989693 80037.859375 138.016022 1251006.875 155.042557 642190.0625 156.077576 25567.103516 168.078186 346527.875 182.093948 398101.78125 186.088669 235379.390625 212.067917 2585412.25 227.115906 43838.269531 230.078629 70392.359375 232.30014 20207.128906 253.094711 22176.691406 254.079727 26139.683594 271.104858 4928147.0 276.835938 19828.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016344885 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO4/c15-12(16)9-11(13(17)18)14-8-4-7-10-5-2-1-3-6-10/h1-7,11,14H,8-9H2,(H,15,16)(H,17,18)/b7-4+ INCHIAUX=PDOVPCXLJIGWNJ-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344885 SCANS=1858 50.016159 2980.070557 51.023891 6077.740723 58.756481 2488.570801 63.023811 5549.462891 65.039551 4508.67334 65.885483 2762.583496 71.982712 2720.533447 78.683197 2640.598877 85.018692 5835.968262 86.432716 2529.871338 91.054718 61402.648438 92.551857 3521.88208 115.054466 207635.53125 115.063004 3662.513184 116.062576 7013.439941 116.457451 4067.696777 117.029152 4546.251953 117.032112 3333.241943 117.037857 11161.97168 117.052689 58438.847656 117.056412 49389.335938 117.070068 8932483.0 117.083542 44224.601562 117.087402 54192.632812 117.092453 23256.722656 117.097267 11080.350586 117.102921 2469.361816 117.107033 11467.989258 117.687607 5831.88623 118.073219 20404.279297 191.162476 8286.387695 204.175293 12773.97168 250.082413 5887.73877 250.10672 6625.351074 250.157104 5003.733887 250.180832 10772.274414 250.210434 6036.536621 END IONS BEGIN IONS TITLE=CCMSLIB00016344886 PEPMASS=264.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-7,12,15H,8-10H2,(H,16,17)(H,18,19)/b7-4+ INCHIAUX=ZSKABEDLSNBDMM-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344886 SCANS=1859 50.015999 13269.724609 51.023891 18325.123047 57.416729 13224.583008 58.20837 14181.834961 63.023731 27572.847656 65.039459 20739.169922 77.03936 20569.261719 91.054527 203570.828125 92.058022 62264.0625 92.554314 45333.367188 100.076019 59465.410156 115.054459 610994.25 116.057404 166729.265625 117.032967 41171.355469 117.047752 89504.890625 117.052856 252236.359375 117.070099 37280804.0 117.083519 136499.671875 117.087593 242928.34375 117.097343 51688.761719 117.102127 58939.589844 118.036636 22418.40625 118.055847 103193.265625 118.064247 49261.109375 118.073372 16052131.0 128.070602 820829.0625 130.050049 33869.914062 142.049683 31748.675781 146.515976 16866.703125 222.162033 17800.619141 264.142151 872254.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016344887 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-7,12,16H,8-10H2,(H2,15,17)(H,18,19)/b7-4+ INCHIAUX=LVQIXDAXYBXDKH-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344887 SCANS=1860 53.698959 1626.731812 58.400459 1682.537109 62.200001 1602.715088 65.994812 1981.873169 70.414787 1647.473022 90.358559 2071.994385 91.054581 4218.131348 92.550858 2995.19165 105.070427 4711.705078 107.00457 1862.236938 110.728539 2141.210205 115.05442 14848.431641 117.053123 5607.303223 117.070084 966140.375 117.543404 2507.844727 118.073349 3645.945801 127.086517 3828.009033 128.070343 3337.693359 144.080933 4249.836914 173.820374 2538.033691 225.946976 1999.642944 240.336517 2587.857666 263.157532 32854.578125 263.212799 5038.737793 263.257233 4649.86377 264.154266 2460.684326 END IONS BEGIN IONS TITLE=CCMSLIB00016344888 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-7,12,16H,8-10H2,(H2,15,17)(H,18,19)/b7-4+ INCHIAUX=LVQIXDAXYBXDKH-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344888 SCANS=1861 52.429489 137614.46875 63.02396 184873.640625 63.533371 166059.71875 65.039658 202962.34375 65.400772 175131.5 66.471474 150832.875 69.62294 160062.859375 76.406929 187622.21875 77.039307 177584.625 91.054779 909933.8125 92.550529 786692.5625 92.555832 288395.78125 115.054527 5035997.0 117.037376 291023.4375 117.052887 1792807.5 117.070068 310330368.0 117.087593 2107154.5 130.050095 482561.28125 142.049652 567369.6875 174.547791 197480.1875 189.92981 176770.90625 226.592209 209794.609375 243.184937 189922.375 263.138763 11109213.0 275.920624 175115.890625 278.240112 203571.171875 278.270325 183218.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344889 PEPMASS=285.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H18N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-7,12,16H,8-10H2,(H2,15,17)(H,18,19)/b7-4+ INCHIAUX=LVQIXDAXYBXDKH-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344889 SCANS=1862 53.314838 6916.990234 60.045109 9898.27832 62.59351 6849.449707 79.536636 7484.594727 81.019249 44345.265625 88.034683 13121.854492 88.039879 227345.4375 89.037643 15675.300781 89.043182 66176.257812 91.055138 17815.236328 92.058113 22038.470703 92.549812 35031.402344 92.556007 15006.053711 115.054527 31164.572266 116.057823 27922.181641 117.070068 2019677.125 118.073372 1806681.5 119.076607 103556.21875 120.079948 45553.132812 123.053268 18998.126953 124.036987 95842.851562 124.061111 11931.847656 133.032822 9502.783203 134.096329 13768.413086 144.199127 8980.568359 149.026154 51652.703125 150.029495 23875.667969 151.047668 173636.734375 152.031555 69602.734375 164.031616 174092.3125 169.05806 32610.779297 174.12796 30381.810547 175.130997 133195.1875 177.230804 9119.144531 182.042389 16711.931641 192.101974 44270.492188 193.105057 121359.414062 215.074051 10542.089844 220.133072 21363.203125 221.11438 11732.331055 221.136368 261404.875 223.120102 54033.285156 239.161575 86087.578125 240.099747 12325.599609 244.093597 67747.632812 267.050629 13790.830078 267.110016 2757570.0 268.064758 19185.035156 268.094055 518427.0 285.121307 631389.75 285.167847 51747.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016344890 PEPMASS=192.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H13NO2/c13-11(14)9-12-8-4-7-10-5-2-1-3-6-10/h1-7,12H,8-9H2,(H,13,14)/b7-4+ INCHIAUX=YSBURYLCYVEEJH-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344890 SCANS=1863 50.016129 14591.722656 51.023849 13366.175781 63.023849 18893.875 65.039383 10047.706055 71.046127 6401.711914 85.700577 8027.710449 88.038918 8531.31543 89.039291 8788.849609 91.054657 189514.84375 91.060226 13445.726562 92.550484 29613.400391 104.053017 28209.367188 115.054459 764098.5 115.063011 12784.6875 116.06221 18823.634766 116.458931 11055.336914 117.032043 20775.236328 117.038643 17558.576172 117.042664 33731.707031 117.047539 69473.398438 117.052803 134840.078125 117.070061 25863688.0 117.083481 110729.742188 117.087593 198112.953125 117.092346 56039.746094 117.103378 33791.722656 126.090042 9400.854492 133.031708 79853.0625 146.099258 48044.1875 150.058029 14104.601562 176.819794 8751.047852 192.104492 71403.390625 192.138214 29164.246094 212.287079 8018.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016344891 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O3/c1-12(2)15(16(20)21)18-14(19)11-17-10-6-9-13-7-4-3-5-8-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,18,19)(H,20,21)/b9-6+/t15-/m0/s1 INCHIAUX=MVRXUWCRSDQLEO-PPYMECGQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344891 SCANS=1864 51.02404 44276.703125 56.62933 42215.230469 56.695751 25658.306641 72.134842 32749.304688 77.039383 29588.832031 81.802094 29049.283203 83.146004 32207.425781 88.978851 34192.464844 91.054703 269320.84375 93.796494 31532.041016 115.046272 56608.671875 115.054451 1282925.625 117.033562 67202.367188 117.037064 37461.058594 117.052757 397601.09375 117.070084 60354436.0 117.083504 287545.6875 117.087517 373500.03125 117.102211 75236.203125 118.072952 49896.609375 130.086319 72648.4375 136.271942 32899.015625 141.102051 170071.359375 155.941528 33382.671875 168.081757 36067.015625 187.108353 209828.46875 220.379944 42956.496094 280.496979 29388.685547 291.120819 37245.433594 291.170197 199555.609375 308.72702 36128.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344892 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O3/c1-12(2)15(16(20)21)18-14(19)11-17-10-6-9-13-7-4-3-5-8-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,18,19)(H,20,21)/b9-6+/t15-/m0/s1 INCHIAUX=MVRXUWCRSDQLEO-PPYMECGQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344892 SCANS=1865 51.023861 46020.835938 63.0238 72853.085938 67.094231 33221.636719 77.039124 43788.304688 90.399879 35494.847656 91.054497 440895.9375 92.551422 149169.890625 115.04615 75673.085938 115.054466 1736662.375 116.062408 70348.4375 117.034157 48106.730469 117.037422 58712.902344 117.047783 204112.953125 117.052544 503588.78125 117.056343 376895.0625 117.070084 78251728.0 117.083519 431936.4375 117.087402 479893.5625 117.097473 109836.0625 117.101707 61424.320312 118.073181 80118.710938 129.102463 54385.9375 141.102066 196203.171875 187.107559 346785.21875 291.120117 330640.59375 291.168182 179232.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016344893 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C16H22N2O3/c1-12(2)15(16(20)21)18-14(19)11-17-10-6-9-13-7-4-3-5-8-13/h3-9,12,15,17H,10-11H2,1-2H3,(H,18,19)(H,20,21)/b9-6+/t15-/m0/s1 INCHIAUX=MVRXUWCRSDQLEO-PPYMECGQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344893 SCANS=1866 57.313061 3408.505371 59.0611 3598.758789 59.30917 2649.55957 63.02412 2777.703125 65.03978 3381.700684 84.081383 3204.617188 91.054657 29238.765625 92.552879 14006.003906 100.972679 3921.428955 115.054443 91404.21875 117.032837 7044.64502 117.052902 27975.353516 117.070107 4178990.25 117.102531 6098.094727 118.073532 21380.083984 129.102692 3940.924316 130.065094 14972.020508 141.102264 7704.542969 146.059769 3836.103027 158.059906 117475.0 159.0914 4580.291992 159.538239 3807.20874 182.654144 3516.733887 187.086517 8913.650391 187.108017 13290.057617 215.138702 6528.978027 232.133194 11299.303711 247.190323 4247.328125 291.120911 11401.222656 291.14798 134796.796875 291.176361 21597.726562 291.283112 4330.427246 306.111633 3445.880371 END IONS BEGIN IONS TITLE=CCMSLIB00016344894 PEPMASS=272.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C15H17N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,14,17H,8-9H2,(H,16,18)(H,19,20)/b7-4+ INCHIAUX=MBFUWMCEZAUEFC-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344894 SCANS=1867 51.023899 17598.345703 57.061489 10701.866211 57.81007 14064.785156 63.023819 18671.128906 83.060448 13760.0 91.054657 142318.78125 92.551842 38756.605469 95.060753 44289.128906 110.071648 195490.78125 115.04628 24091.064453 115.05442 593735.625 116.062027 24308.835938 116.414352 14397.493164 116.458672 32016.855469 117.032967 49678.308594 117.0476 85848.367188 117.052902 199169.1875 117.070038 31880110.0 117.087646 211958.109375 117.102386 50003.429688 117.111427 24906.064453 117.273407 14465.650391 117.686996 17996.648438 122.071213 68110.101562 124.087013 70696.617188 146.097031 14640.608398 156.076553 87809.976562 165.258163 15428.556641 168.076279 38928.101562 209.107117 24532.242188 211.122879 36544.144531 226.115173 8830.785156 226.133545 681479.8125 228.149139 18974.662109 231.172867 14968.624023 272.138824 3773763.5 272.254883 18887.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016344895 PEPMASS=272.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C15H17N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,14,17H,8-9H2,(H,16,18)(H,19,20)/b7-4+ INCHIAUX=MBFUWMCEZAUEFC-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344895 SCANS=1868 51.023949 3457.012695 63.689861 2761.751953 63.786259 2785.073486 64.663094 2712.545166 71.982697 11988.84375 85.01902 18492.648438 86.015297 15692.212891 91.054764 10257.24707 92.551941 14271.606445 105.070351 3875.509277 109.037514 17091.646484 110.022003 3063.55249 110.045952 5891.598633 110.071823 18554.669922 115.054413 69436.632812 117.033684 4087.634521 117.052757 20454.697266 117.070068 3631906.0 117.08757 24060.333984 118.073334 202257.140625 120.989639 3749.575195 124.086906 6500.503418 127.20919 3542.658691 131.994095 3102.587402 132.080841 6702.101562 136.737671 3328.568359 138.016052 93818.023438 139.019592 33332.648438 142.858871 3327.182373 155.042786 37372.445312 156.046463 20506.410156 156.077133 11459.675781 161.598434 3198.636963 168.077591 10581.635742 169.081528 18099.625 182.094376 4769.164551 183.097153 23342.675781 186.089401 5672.394043 187.092621 15635.098633 212.0681 34280.667969 213.071289 178091.546875 213.092407 3520.907715 215.545303 3110.109375 226.133606 40321.808594 255.08522 3655.435547 272.108551 431873.59375 272.139496 381361.9375 272.257324 3914.116943 END IONS BEGIN IONS TITLE=CCMSLIB00016344896 PEPMASS=272.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C15H17N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,14,17H,8-9H2,(H,16,18)(H,19,20)/b7-4+ INCHIAUX=MBFUWMCEZAUEFC-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344896 SCANS=1869 51.023941 2657.147217 52.455151 2660.390625 53.60918 2811.335693 60.815338 2698.453369 63.02396 2791.0896 83.060471 3947.040527 91.054733 19038.970703 92.552696 14838.342773 95.0606 6921.477539 110.071587 24576.917969 115.054466 80161.289062 116.062424 6247.432617 116.460121 4227.560547 117.048279 9692.0 117.05275 30273.246094 117.070129 4389863.0 117.083527 17637.613281 117.087578 27469.728516 117.09716 6999.119629 122.071739 11543.683594 124.087143 10108.649414 131.366608 3774.576416 140.098434 3051.875244 146.095917 3884.48877 156.076904 15550.802734 163.984924 8507.993164 168.07634 7048.816895 191.546051 3051.86499 226.133835 101998.953125 233.124527 6141.710938 272.139069 552231.6875 272.199799 5262.167969 272.257416 22571.798828 END IONS BEGIN IONS TITLE=CCMSLIB00016344897 PEPMASS=294.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C15H17N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,14,17H,8-9H2,(H,16,18)(H,19,20)/b7-4+ INCHIAUX=MBFUWMCEZAUEFC-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344897 SCANS=1870 56.629791 3304.436523 58.227211 3667.920898 60.056431 38247.878906 61.053349 3697.035645 62.98243 19241.677734 70.065941 27286.121094 71.069191 7253.678223 72.081398 9764.103516 73.084839 4650.504883 73.52932 5825.060059 77.969353 3846.536377 84.062019 9295.808594 84.081192 12333.798828 90.976982 5694.167969 91.054863 23109.400391 92.058029 5256.792969 97.076477 5357.264648 109.073898 7514.016602 110.071442 8416.605469 111.716476 4540.868164 112.087158 36750.765625 113.090446 13579.704102 114.102852 51106.628906 115.054779 13010.265625 115.099152 6323.949707 115.106339 30315.308594 116.070732 18181.636719 117.042526 279661.59375 117.07003 578896.25 118.07341 43386.875 119.076553 20674.283203 119.085648 13143.442383 120.080048 6668.719238 130.097595 40727.890625 131.045059 6877.460449 131.101379 25324.28125 132.053162 464142.53125 132.102203 9748.342773 133.037216 225557.90625 133.060898 129011.304688 134.980331 4542.748047 146.068802 10974.708008 150.063522 19782.591797 158.092056 66812.078125 159.096497 40848.246094 160.981873 10609.137695 161.031647 12019.029297 162.049744 8578.868164 163.052628 8944.501953 168.078201 20587.056641 175.045761 5323.611816 176.043427 15023.839844 177.035248 5463.655273 177.05072 85393.625 178.042206 6378.105957 178.058456 286613.375 178.074539 5485.989258 186.089279 14268.519531 188.1073 12245.163086 188.14328 19637.216797 189.110458 25545.916016 189.146637 122036.507812 189.163803 5336.955566 190.158691 44504.90625 191.12587 11952.014648 191.162338 158466.71875 212.067703 68206.984375 222.100479 14300.761719 234.049759 241978.0 234.068237 3484.836426 234.148346 39172.835938 234.16806 11853.939453 235.114456 12130.272461 235.151871 329618.375 235.176559 10327.928711 248.115036 27649.578125 248.177841 25848.238281 249.098923 16779.394531 250.131165 33509.574219 250.211609 6295.558594 259.12796 5170.987793 274.9823 4615.36084 276.110199 73689.296875 276.187286 20356.929688 277.137909 7877.563477 277.172577 12144.535156 294.016449 4912.21582 294.068604 105039.320312 294.121399 3223927.5 294.159088 50892.492188 294.197662 488232.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344898 PEPMASS=294.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C15H17N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-7,10-11,14,17H,8-9H2,(H,16,18)(H,19,20)/b7-4+ INCHIAUX=MBFUWMCEZAUEFC-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344898 SCANS=1871 55.285011 7396.879883 60.053719 9566.59668 60.056431 82862.828125 61.053249 10329.358398 62.982521 127942.273438 70.065872 92243.195312 70.622833 8068.824707 71.069077 30040.042969 71.982803 44869.167969 72.08123 30999.136719 73.084702 11502.887695 73.52919 11612.946289 77.223801 9617.392578 77.969116 18513.583984 81.974136 8523.318359 84.081238 25278.703125 86.01075 10315.892578 86.015442 91119.578125 91.05484 37524.910156 92.058052 21185.332031 92.552193 52513.5 96.005989 11350.745117 97.076439 26766.587891 97.173714 9838.567383 98.060333 14324.488281 98.079857 9018.661133 104.992706 15834.973633 110.071442 27000.230469 112.087067 99318.257812 113.071274 21769.175781 113.083557 11731.321289 113.090347 40938.511719 114.102837 135277.734375 115.054283 19315.275391 115.099213 9276.833984 115.1063 66206.890625 116.070618 48587.671875 116.99205 17281.5625 117.042557 504995.625 117.070007 1022877.5625 118.972771 8464.758789 119.085098 11881.792969 119.632843 9117.883789 130.097549 136027.625 131.045197 13397.084961 131.101059 33984.863281 132.003128 26506.199219 132.053207 784981.4375 132.061615 10565.750977 132.986969 14527.549805 133.037201 362441.15625 133.060913 308403.15625 136.112015 13015.708008 137.115082 21616.546875 146.069092 16241.713867 150.063568 23847.300781 158.092255 191960.640625 159.096176 114246.492188 160.982025 73967.28125 161.031815 25894.394531 168.078201 26360.238281 176.043304 27362.201172 177.000519 16656.958984 177.050797 179213.15625 178.042175 11595.666992 178.058487 580075.5625 178.070297 14246.145508 179.1409 11780.591797 186.087616 25400.181641 188.143585 99274.054688 189.146637 393035.375 190.057755 16281.672852 190.158875 114335.226562 191.162292 529645.875 212.067993 111730.125 233.184647 16250.576172 234.049866 1421122.5 234.148392 146887.765625 234.168411 23526.291016 235.151901 1003555.1875 248.115158 50264.433594 248.195511 44171.417969 249.099289 36157.917969 250.131226 55547.863281 250.210144 16307.142578 252.059998 9720.424805 276.110443 120393.601562 276.189941 70298.460938 277.172913 44400.492188 294.020538 11289.232422 294.072723 526016.9375 294.120789 5027702.5 294.199432 1636211.5 294.226501 21712.521484 305.519287 9389.541016 317.004639 9562.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016344899 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO2/c1-3-12(2)14(15(17)18)16-11-7-10-13-8-5-4-6-9-13/h4-10,12,14,16H,3,11H2,1-2H3,(H,17,18)/b10-7+/t12-,14-/m0/s1 INCHIAUX=CZIIFMUUYOMOPY-IOONSIDKSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344899 SCANS=1872 51.023899 42821.601562 52.31419 35760.417969 63.023849 43316.417969 63.250431 43680.472656 65.039322 53665.042969 69.632881 40215.855469 84.524063 48427.757812 89.038589 38886.003906 91.054527 442141.78125 92.548889 87845.039062 92.554764 73510.765625 115.046318 62522.179688 115.054489 1719875.625 116.062317 48141.230469 117.037773 127943.742188 117.052803 527128.75 117.070084 87489568.0 117.087593 588843.4375 117.092506 211673.015625 117.097237 152480.453125 117.107178 81377.765625 142.192398 47291.917969 149.923523 40687.121094 161.520599 39602.316406 188.143326 602976.375 223.823441 47001.84375 248.110046 93140.34375 248.164261 1288845.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344900 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO2/c1-3-12(2)14(15(17)18)16-11-7-10-13-8-5-4-6-9-13/h4-10,12,14,16H,3,11H2,1-2H3,(H,17,18)/b10-7+/t12-,14-/m0/s1 INCHIAUX=CZIIFMUUYOMOPY-IOONSIDKSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344900 SCANS=1873 51.023979 99935.078125 58.71249 80936.179688 63.023849 124843.039062 69.723824 101176.820312 79.72261 96477.304688 91.054718 854027.25 92.548798 246932.875 92.554787 204711.796875 115.054466 3331831.25 116.062698 158471.96875 117.047752 440335.59375 117.05278 1017261.375 117.070107 171536528.0 117.08754 1149310.0 117.092598 357810.625 117.10685 230210.15625 158.610703 103350.039062 199.120026 94243.8125 248.164474 350529.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344901 PEPMASS=263.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O2/c16-11-5-4-10-14(15(18)19)17-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14,17H,4-5,10-12,16H2,(H,18,19)/b9-6+ INCHIAUX=PGDZZIFNAYFZHP-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344901 SCANS=1874 50.01635 7303.486816 51.02393 19432.785156 63.02396 26815.25 65.039513 17693.365234 71.982719 75877.265625 84.081306 36744.1875 86.015289 141405.15625 90.977142 255397.9375 91.054611 139428.625 92.553383 12284.369141 107.653847 12108.941406 115.054466 508271.6875 116.062447 18909.408203 117.037659 32731.425781 117.047684 71858.804688 117.052834 211203.859375 117.056541 221262.09375 117.070084 32469648.0 117.083588 113176.65625 117.08757 217367.15625 117.097672 53209.082031 117.107803 34086.40625 117.685242 17435.449219 128.070648 114326.867188 130.086502 132766.765625 142.359589 13644.325195 158.964035 54062.769531 207.956787 50005.234375 226.41037 11927.630859 241.699661 10622.053711 245.164902 11636.419922 246.148361 25111.753906 263.17511 1935418.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344902 PEPMASS=285.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O2/c16-11-5-4-10-14(15(18)19)17-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14,17H,4-5,10-12,16H2,(H,18,19)/b9-6+ INCHIAUX=PGDZZIFNAYFZHP-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344902 SCANS=1875 53.280529 4432.469238 71.28772 16781.589844 71.291283 5666.52832 71.982819 52375.644531 84.266693 5200.443848 86.015404 132202.90625 88.039772 6060.306641 90.977142 168052.046875 91.054657 10846.191406 92.552368 8969.774414 92.578049 5158.116699 106.063103 42893.105469 108.078712 10158.908203 115.054337 17311.599609 117.070038 1062331.0 118.073029 7653.398438 134.057327 8615.173828 134.096283 19230.916016 135.09964 18696.296875 150.052444 457122.4375 152.054977 6120.000488 152.068024 475566.25 154.001984 7027.837891 158.96402 47491.417969 164.067764 19982.005859 168.086731 58885.375 169.094284 51979.703125 176.065536 18265.507812 181.094345 17786.236328 188.070694 12719.306641 207.956543 74357.625 221.98909 15221.993164 222.976395 5431.073242 239.160126 48261.207031 253.180008 5572.581055 267.110565 37020.421875 267.146301 72517.085938 267.893127 6104.432129 268.130157 193879.546875 277.802429 5082.844727 285.035065 9072.953125 285.09021 40372.664062 285.15683 6632575.0 285.223236 43494.824219 285.260162 12989.310547 285.295807 9206.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016344903 PEPMASS=263.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O2/c16-14(15(18)19)10-4-5-11-17-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14,17H,4-5,10-12,16H2,(H,18,19)/b9-6+ INCHIAUX=ONDVFFGZNMXICJ-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344903 SCANS=1876 50.01635 7303.486816 51.02393 19432.785156 63.02396 26815.25 65.039513 17693.365234 71.982719 75877.265625 84.081306 36744.1875 86.015289 141405.15625 90.977142 255397.9375 91.054611 139428.625 92.553383 12284.369141 107.653847 12108.941406 115.054466 508271.6875 116.062447 18909.408203 117.037659 32731.425781 117.047684 71858.804688 117.052834 211203.859375 117.056541 221262.09375 117.070084 32469648.0 117.083588 113176.65625 117.08757 217367.15625 117.097672 53209.082031 117.107803 34086.40625 117.685242 17435.449219 128.070648 114326.867188 130.086502 132766.765625 142.359589 13644.325195 158.964035 54062.769531 207.956787 50005.234375 226.41037 11927.630859 241.699661 10622.053711 245.164902 11636.419922 246.148361 25111.753906 263.17511 1935418.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344904 PEPMASS=285.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O2/c16-14(15(18)19)10-4-5-11-17-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,14,17H,4-5,10-12,16H2,(H,18,19)/b9-6+ INCHIAUX=ONDVFFGZNMXICJ-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344904 SCANS=1877 53.280529 4432.469238 71.28772 16781.589844 71.291283 5666.52832 71.982819 52375.644531 84.266693 5200.443848 86.015404 132202.90625 88.039772 6060.306641 90.977142 168052.046875 91.054657 10846.191406 92.552368 8969.774414 92.578049 5158.116699 106.063103 42893.105469 108.078712 10158.908203 115.054337 17311.599609 117.070038 1062331.0 118.073029 7653.398438 134.057327 8615.173828 134.096283 19230.916016 135.09964 18696.296875 150.052444 457122.4375 152.054977 6120.000488 152.068024 475566.25 154.001984 7027.837891 158.96402 47491.417969 164.067764 19982.005859 168.086731 58885.375 169.094284 51979.703125 176.065536 18265.507812 181.094345 17786.236328 188.070694 12719.306641 207.956543 74357.625 221.98909 15221.993164 222.976395 5431.073242 239.160126 48261.207031 253.180008 5572.581055 267.110565 37020.421875 267.146301 72517.085938 267.893127 6104.432129 268.130157 193879.546875 277.802429 5082.844727 285.035065 9072.953125 285.09021 40372.664062 285.15683 6632575.0 285.223236 43494.824219 285.260162 12989.310547 285.295807 9206.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016344905 PEPMASS=266.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO2S/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12/h2-8,13,15H,9-11H2,1H3,(H,16,17)/b8-5+/t13-/m0/s1 INCHIAUX=GJCCPYUDKVHWFA-LJLILKBBSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344905 SCANS=1878 50.979858 42040.675781 55.052952 40640.324219 55.055199 206448.828125 56.050388 175277.609375 59.05027 62480.308594 61.956299 45427.304688 67.055054 121354.0 70.066071 100594.742188 72.081413 271401.34375 82.065773 123455.335938 84.081367 14877441.0 84.091599 87882.5 91.054626 69076.117188 102.091713 19519434.0 102.105637 162416.859375 110.765717 54435.828125 117.070061 2979146.0 128.070663 236846.546875 129.074112 215282.09375 129.370499 75806.929688 130.042801 100694.75 130.060059 267835.875 130.065796 625755.25 130.070526 547626.4375 130.086273 102239616.0 130.102432 515357.90625 130.106552 695846.9375 130.807663 70301.992188 188.143372 91266.179688 234.148666 456842.625 266.174713 9562582.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344906 PEPMASS=266.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO2S/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12/h2-8,13,15H,9-11H2,1H3,(H,16,17)/b8-5+/t13-/m0/s1 INCHIAUX=GJCCPYUDKVHWFA-LJLILKBBSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344906 SCANS=1879 66.534103 21268.820312 70.066231 45476.25 75.868698 22364.953125 83.074516 20095.888672 83.752617 19440.923828 84.044983 270458.15625 85.0289 193080.9375 85.048264 38501.90625 91.049553 46411.785156 91.054733 1994611.25 92.058052 278545.1875 92.553627 63030.476562 98.05545 23766.996094 98.060463 2349844.5 99.063759 387384.0 102.055237 106183.703125 102.091843 30776.509766 114.055397 82386.929688 115.054131 50481.277344 116.064201 14978.772461 116.070831 1096921.25 117.070084 4194141.0 118.073357 352908.46875 119.076874 178310.078125 119.085831 342399.40625 120.089272 75499.898438 121.159821 23667.279297 124.075974 32472.515625 128.070847 26129.978516 130.049896 1977953.375 130.086258 167935.25 131.034119 116779.484375 131.053421 812756.125 136.11203 417148.6875 137.11525 89105.21875 142.049789 250147.8125 143.053391 45293.101562 144.066071 29263.873047 149.413361 21070.042969 170.081085 466655.6875 171.084473 153177.6875 174.127487 110652.1875 202.122543 282063.125 203.126251 373859.15625 219.148605 77228.953125 220.133057 6287858.5 220.152313 754502.9375 221.136414 50106.308594 248.127731 2693963.75 249.131134 5909869.0 249.150818 80232.828125 266.11615 138008.4375 266.136353 12347720.0 266.215546 77203.101562 278.993713 24009.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016344907 PEPMASS=249.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O2/c15-13(14(17)18)9-5-11-16-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13,16H,5,9-11,15H2,(H,17,18)/b8-4+ INCHIAUX=CBUHZQSQPYJQTE-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344907 SCANS=1880 50.412201 22431.478516 51.02372 36127.050781 59.175449 26006.962891 69.640099 24916.597656 70.065819 200646.671875 73.111366 26677.802734 76.510643 30881.857422 89.442703 33261.871094 91.054604 219762.75 92.548103 38552.300781 92.553741 90955.0625 114.055237 127234.46875 115.054497 778545.125 116.063133 38049.265625 116.07077 1191644.125 117.052757 321674.125 117.070068 52849328.0 117.083504 252634.625 117.087517 351113.375 117.10199 65171.457031 118.073708 40060.886719 127.086807 90412.265625 190.157669 56845.625 195.068466 27078.982422 217.086838 29912.431641 231.149063 356163.375 232.13269 365458.96875 249.04068 21004.675781 249.060654 706391.625 249.159317 4065473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344908 PEPMASS=249.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O2/c15-10-4-9-13(14(17)18)16-11-5-8-12-6-2-1-3-7-12/h1-3,5-8,13,16H,4,9-11,15H2,(H,17,18)/b8-5+ INCHIAUX=HPVVQIGIMOIRON-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344908 SCANS=1881 50.412201 22431.478516 51.02372 36127.050781 59.175449 26006.962891 69.640099 24916.597656 70.065819 200646.671875 73.111366 26677.802734 76.510643 30881.857422 89.442703 33261.871094 91.054604 219762.75 92.548103 38552.300781 92.553741 90955.0625 114.055237 127234.46875 115.054497 778545.125 116.063133 38049.265625 116.07077 1191644.125 117.052757 321674.125 117.070068 52849328.0 117.083504 252634.625 117.087517 351113.375 117.10199 65171.457031 118.073708 40060.886719 127.086807 90412.265625 190.157669 56845.625 195.068466 27078.982422 217.086838 29912.431641 231.149063 356163.375 232.13269 365458.96875 249.04068 21004.675781 249.060654 706391.625 249.159317 4065473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344909 PEPMASS=282.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H19NO2/c20-18(21)17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-12,17,19H,13-14H2,(H,20,21)/b12-7+ INCHIAUX=KCBJUNHHELVBHP-KPKJPENVSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344909 SCANS=1882 51.02375 58761.867188 62.921749 42094.285156 65.039322 84421.984375 67.223389 38247.757812 69.14827 43700.308594 84.08123 86547.234375 91.054657 773230.125 92.549271 88712.710938 115.046143 103203.796875 115.054443 2573889.75 116.062431 62556.429688 116.107079 114217.59375 116.462593 90178.125 117.033707 92059.28125 117.037933 67660.992188 117.052559 666553.125 117.056374 524312.9375 117.070061 106405440.0 117.083542 578545.125 117.087334 607965.75 117.101913 84138.101562 117.68248 72870.664062 117.689178 58450.820312 118.07312 53888.207031 130.086273 199128.625 144.101898 156672.109375 145.105164 203763.5625 146.080902 120348.632812 146.106583 132083.625 222.131317 86575.5 236.213928 55555.929688 264.173523 50629.40625 282.148499 357392.5 282.189667 72434.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016344910 PEPMASS=282.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H19NO2/c20-18(21)17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-12,17,19H,13-14H2,(H,20,21)/b12-7+ INCHIAUX=KCBJUNHHELVBHP-KPKJPENVSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344910 SCANS=1883 51.02372 139848.828125 63.023899 151353.421875 70.908974 130367.046875 88.040619 143169.0 91.054718 1795798.125 92.553284 484303.78125 115.05452 6188647.5 116.01091 186552.328125 116.06237 282897.34375 116.461243 154190.0625 117.038383 260482.0 117.043457 247163.25 117.047684 715464.4375 117.052711 1718625.5 117.070107 272469504.0 117.083527 1178975.25 117.087517 1838862.25 117.097488 413730.21875 117.106293 268558.25 121.133049 167656.53125 178.477295 144536.375 282.1492 340068.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344911 PEPMASS=232.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C/C=C/c1ccccc1 INCHI=InChI=1S/C14H17NO2/c16-14(17)13-9-5-11-15(13)10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11H2,(H,16,17)/b8-4+ INCHIAUX=HTWLNYVLGOGDES-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344911 SCANS=1884 51.02393 174833.875 51.099899 166684.984375 54.00486 118369.34375 63.023941 171463.28125 69.410797 124062.960938 76.449753 143345.625 91.054657 1049841.0 92.551788 788125.1875 114.054962 1417340.5 115.054367 4194030.75 116.062462 227590.9375 117.037567 335079.84375 117.052757 1936860.625 117.070061 312443648.0 117.083557 1183397.25 117.087547 1967870.5 117.092506 809447.4375 141.321716 184726.203125 232.113998 277746.375 232.132919 13146736.0 242.613327 184681.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016344912 PEPMASS=232.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C/C=C/c1ccccc1 INCHI=InChI=1S/C14H17NO2/c16-14(17)13-9-5-11-15(13)10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11H2,(H,16,17)/b8-4+ INCHIAUX=HTWLNYVLGOGDES-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344912 SCANS=1885 50.464931 444402.34375 51.2314 432760.59375 52.908352 473964.65625 58.219299 486020.0 59.370602 660884.9375 65.076607 565237.5625 67.440918 640868.0 89.375557 643898.1875 91.054558 4493505.0 92.549332 1238096.875 92.554443 725989.25 97.160713 481978.6875 114.055061 4953694.0 115.054459 11917444.0 117.037827 1042585.125 117.052483 5571786.0 117.05632 2826455.25 117.070084 823674752.0 117.08345 5269700.0 117.087318 4537753.5 117.092506 2219271.0 128.070297 1013968.625 141.353394 598501.25 145.549255 608151.125 158.446091 729321.9375 177.9823 664568.3125 232.13295 31593776.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344913 PEPMASS=254.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C/C=C/c1ccccc1 INCHI=InChI=1S/C14H17NO2/c16-14(17)13-9-5-11-15(13)10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13H,5,9-11H2,(H,16,17)/b8-4+ INCHIAUX=HTWLNYVLGOGDES-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344913 SCANS=1886 50.589569 1699.392334 54.016361 1821.398193 60.045212 4641.973145 63.528118 2040.296631 67.636307 2464.134521 70.849274 2561.615967 72.045113 18317.279297 74.060661 2620.001221 88.039703 4724.591309 90.055473 32348.785156 91.054733 45064.863281 92.047653 25341.810547 92.548012 5582.184082 92.554314 8877.03418 100.559738 2421.960449 102.055382 19804.011719 104.053322 3127.764404 105.063103 5310.297852 105.070229 120900.179688 115.054466 2648.828857 117.070053 121176.523438 118.050041 332158.96875 118.073334 28783.585938 119.076477 8757.979492 119.085739 8756.379883 132.080276 2711.764648 133.031799 63181.679688 136.036774 128943.328125 136.112106 10453.030273 138.05249 3593.714355 144.080872 2848.3479 150.052979 11987.978516 158.0961 7208.519043 160.111832 34269.179688 176.10704 7458.900879 178.086426 8498.273438 206.11763 8694.908203 208.115128 84600.703125 222.112564 26461.578125 226.119598 48825.761719 254.115112 1278270.875 254.18956 432813.375 272.125122 2835.377441 END IONS BEGIN IONS TITLE=CCMSLIB00016344914 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC/C=C/c1ccccc1 INCHI=InChI=1S/C12H15NO3/c14-9-11(12(15)16)13-8-4-7-10-5-2-1-3-6-10/h1-7,11,13-14H,8-9H2,(H,15,16)/b7-4+ INCHIAUX=XZTCQOUMOCJWQD-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344914 SCANS=1887 50.346458 20095.394531 51.023869 32148.308594 62.015789 25126.410156 63.023739 29559.914062 63.568581 21862.402344 63.603649 24868.949219 65.451759 21858.457031 70.040489 27773.304688 79.48156 25873.232422 91.054619 310989.78125 92.551308 194210.5625 115.046303 43816.238281 115.054466 1197792.75 116.062263 52738.210938 117.034149 34989.574219 117.037697 56535.507812 117.052696 331138.375 117.070084 55543024.0 117.083549 236403.984375 117.087509 362049.3125 117.092484 134262.09375 117.097214 87430.773438 134.499802 28650.958984 222.11203 36066.878906 222.149277 39373.316406 241.243607 31137.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016344915 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO3/c1-10(15)12(13(16)17)14-9-5-8-11-6-3-2-4-7-11/h2-8,10,12,14-15H,9H2,1H3,(H,16,17)/b8-5+ INCHIAUX=ISCANIMUSYAVAF-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344915 SCANS=1888 51.023781 260278.296875 55.885521 169945.40625 56.77317 183447.34375 58.378551 149639.78125 63.023842 230131.1875 65.05088 152650.609375 70.184303 191501.5625 70.613373 186163.875 87.504913 170735.84375 91.05468 1724969.25 92.553223 730910.9375 115.054413 7614760.0 116.062332 308520.4375 117.031517 257119.125 117.038048 226118.40625 117.042717 575983.5625 117.052513 2242521.0 117.056389 1815495.125 117.070084 345378432.0 117.083611 1879078.625 117.087273 2061784.25 117.092529 901368.4375 117.102768 327292.9375 117.199966 220079.015625 117.684059 189407.328125 172.171478 251395.453125 190.158646 526178.75 218.117416 321564.78125 236.128448 239943.625 236.164108 228470.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016344916 PEPMASS=321.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC/C=C/c1ccccc1 INCHI=InChI=1S/C20H20N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-11,14,19,21-22H,12-13H2,(H,23,24)/b9-6+ INCHIAUX=ZNHHIYVCFQVHEN-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344916 SCANS=1889 51.024021 24773.814453 59.983238 12918.292969 60.9618 14527.010742 66.752441 14761.425781 72.13176 16170.336914 88.039658 23563.851562 91.054718 274272.28125 92.549469 35307.972656 92.554977 35034.0 106.107674 19995.132812 112.802719 19105.169922 115.046204 33719.984375 115.054443 746049.875 116.062149 39527.476562 117.033783 28254.830078 117.037399 22365.021484 117.052406 171240.546875 117.070038 27235970.0 117.083488 145442.3125 117.087349 166359.703125 129.069885 36777.121094 130.065063 3312669.0 130.085358 25099.140625 132.080811 68825.5 144.068954 33738.605469 144.080658 863703.25 145.064499 38279.984375 146.059631 37523.585938 154.064987 122396.882812 156.080627 417376.65625 158.060242 43807.535156 159.091721 58608.980469 168.080673 149356.578125 171.090973 20652.212891 173.107269 27799.767578 176.106842 19348.527344 180.081558 36069.480469 182.059952 56635.328125 188.070206 141595.9375 200.070343 706018.625 200.089844 23900.431641 212.070831 23094.416016 213.078049 243048.765625 217.096786 340688.3125 232.111496 110567.101562 234.127151 42826.835938 243.103928 46286.417969 244.111771 817579.875 244.136917 41755.273438 245.121353 29557.746094 246.126892 77239.585938 248.143677 120204.609375 256.111084 22870.791016 258.127472 565593.625 260.141846 25841.927734 262.122406 128667.554688 270.929382 18844.734375 275.153931 34729.242188 286.122864 124904.273438 304.132599 4013144.25 321.160065 251481.515625 321.213531 61045.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016344917 PEPMASS=321.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC/C=C/c1ccccc1 INCHI=InChI=1S/C20H20N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-11,14,19,21-22H,12-13H2,(H,23,24)/b9-6+ INCHIAUX=ZNHHIYVCFQVHEN-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344917 SCANS=1890 54.046879 11374.681641 54.220631 10215.237305 55.00565 10425.400391 63.023769 13651.545898 65.039864 11934.819336 70.881821 12152.396484 91.054764 229428.71875 92.363342 12223.609375 92.549568 68660.742188 92.555901 29005.679688 115.046303 31448.152344 115.054413 560672.8125 116.062439 15460.040039 116.29126 16055.793945 117.033333 21786.996094 117.052612 130143.765625 117.056297 87290.390625 117.070099 18175704.0 117.083481 99723.976562 117.087463 102434.921875 117.092529 50692.046875 118.073196 23939.765625 129.069809 16940.042969 130.065125 2138689.5 132.080856 69657.171875 140.838287 13972.053711 141.069534 28647.625 144.069122 28219.804688 144.080688 613515.9375 146.06012 25522.726562 154.065277 74906.789062 155.07341 13374.397461 156.080841 272294.03125 158.060043 26176.322266 159.091858 39020.398438 168.08046 99350.953125 171.091293 20719.646484 172.076141 19054.597656 180.080795 23107.230469 182.06015 37991.484375 188.070419 99328.914062 189.077805 28786.060547 197.696884 14275.46875 200.051559 15561.067383 200.07048 469381.40625 208.074173 15812.40918 213.07811 131827.3125 217.097046 187843.1875 226.084396 16841.111328 230.096725 15615.104492 232.112213 94782.304688 234.126907 29227.927734 243.103287 29437.207031 244.111786 529483.5625 245.120209 14387.251953 246.127548 40557.785156 248.141998 71765.875 258.127686 373748.625 258.147919 8234.842773 260.143494 21761.589844 262.122375 103931.226562 275.153503 25938.785156 279.816711 14847.863281 286.120575 73150.367188 304.132721 2448541.75 321.15921 172325.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344918 PEPMASS=321.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC/C=C/c1ccccc1 INCHI=InChI=1S/C20H20N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-11,14,19,21-22H,12-13H2,(H,23,24)/b9-6+ INCHIAUX=ZNHHIYVCFQVHEN-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344918 SCANS=1891 63.023861 8712.165039 65.986938 5737.415527 66.361031 5715.90625 70.065742 6412.155273 86.852524 6606.780273 88.040009 61000.359375 91.054703 132839.125 92.548866 19695.25 92.555153 17321.705078 97.380508 7784.067871 115.054527 306564.1875 116.062103 8273.667969 117.033386 11041.69043 117.052742 66286.359375 117.070099 10193643.0 117.083542 45066.742188 117.087486 60212.125 117.10228 12433.013672 118.073708 6389.328613 129.069733 20331.451172 130.065125 1298108.5 131.995514 6707.074219 132.080719 34290.4375 144.072403 7318.742676 144.080734 330838.6875 144.092239 12341.507812 145.065048 9662.838867 146.060013 22745.708984 154.064987 48507.492188 156.080688 153907.71875 158.060883 15596.611328 159.091385 16384.689453 168.080963 55078.15625 171.091309 17888.990234 173.107758 8911.191406 175.118057 8648.505859 180.080719 19472.246094 182.059631 13559.582031 185.070831 10521.078125 188.070572 52466.390625 189.077927 9448.395508 192.100784 6981.689941 200.070465 288944.1875 202.07283 15737.818359 212.070435 10130.538086 213.078247 79376.203125 217.096832 139652.375 220.121277 8780.158203 230.096832 8547.526367 232.111893 37808.144531 234.128174 16206.007812 243.103928 17864.410156 244.11174 294459.59375 246.127274 32011.65625 248.142899 35369.617188 258.127472 206486.15625 259.136688 7439.355957 260.142426 14378.250977 262.12265 59569.023438 262.472504 7603.025879 268.110962 8507.504883 275.154388 34970.074219 286.120514 45047.277344 293.162598 13622.806641 304.132721 1366608.875 304.204712 9330.311523 321.130341 9541.410156 321.159454 285674.34375 321.255707 8200.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016344919 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H19NO3/c20-16-10-8-15(9-11-16)13-17(18(21)22)19-12-4-7-14-5-2-1-3-6-14/h1-11,17,19-20H,12-13H2,(H,21,22)/b7-4+ INCHIAUX=ZMKLWVUIEIPVNK-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344919 SCANS=1892 50.014301 5348.435547 50.016171 25184.085938 51.024021 40366.996094 62.015888 12175.402344 63.023449 41601.117188 65.039421 26286.888672 75.023903 8185.385254 77.039383 28697.996094 88.040169 56912.101562 89.039047 19521.494141 91.054649 380109.34375 92.548477 13605.325195 92.554237 16736.447266 115.054497 1486851.0 116.062447 41671.847656 116.459572 34773.078125 116.908279 10669.226562 116.910583 10470.989258 117.023117 16875.193359 117.037376 81842.570312 117.042664 84029.039062 117.047943 108371.257812 117.05265 395944.71875 117.056297 343385.1875 117.070038 58450088.0 117.083443 308716.65625 117.087288 362661.0 117.092537 151496.046875 117.107773 63410.628906 117.234467 18424.691406 117.68531 32045.767578 124.087463 17535.927734 133.064957 16669.416016 136.075226 24272.785156 148.075546 31680.583984 162.057495 42673.730469 165.055511 14356.044922 180.064453 13314.978516 194.079514 11798.746094 232.905991 9432.225586 234.15036 9661.18457 252.138474 10049.924805 298.143951 65881.84375 298.177551 16767.908203 END IONS BEGIN IONS TITLE=CCMSLIB00016344920 PEPMASS=234.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-9,11,13,15H,10H2,1-2H3,(H,16,17)/b9-6+ INCHIAUX=PCVKXHHHEIEDHS-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344920 SCANS=1893 50.810322 38815.710938 51.024059 45840.570312 52.781528 36491.824219 55.403641 37006.007812 56.085171 43099.863281 58.53624 139718.0 62.083721 46010.320312 70.06617 214855.421875 70.142563 44804.445312 78.576622 43223.960938 84.081367 3292226.25 84.085411 52745.429688 90.717697 46810.664062 91.054649 1795313.125 92.549713 141274.890625 92.554977 93188.8125 92.594963 50277.832031 115.054466 872221.3125 116.06237 78363.625 116.070824 184590.65625 117.052757 243733.453125 117.070091 47478200.0 117.083443 297980.28125 117.087463 336650.375 117.102364 72093.203125 118.07328 171982.171875 119.076683 177538.984375 119.085716 201170.75 161.762039 46882.617188 174.126404 60000.128906 184.600616 54584.746094 188.108337 198089.0625 188.143234 32831008.0 188.170288 211981.015625 188.178558 250726.390625 234.099533 354217.59375 234.148605 63271920.0 234.186325 438785.59375 234.19751 410853.5625 234.240128 89805.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016344921 PEPMASS=234.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-9,11,13,15H,10H2,1-2H3,(H,16,17)/b9-6+ INCHIAUX=PCVKXHHHEIEDHS-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch1_P1_A1.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344921 SCANS=1894 51.02404 377113.71875 58.536301 1150401.875 70.066101 2203100.75 77.092888 530421.125 81.996857 468744.25 84.076241 1060107.625 84.081367 27229276.0 90.907463 462392.65625 91.054626 15004795.0 92.549393 882479.5 98.020828 522892.0 114.295151 526657.9375 115.054428 9645301.0 115.062111 726930.625 116.070793 1336303.125 117.052879 2433608.75 117.070099 381079392.0 118.073563 1052017.875 119.077263 733439.6875 119.085449 1071668.25 167.160233 474909.5 188.108459 1799365.125 188.143234 245393744.0 234.099777 3134750.0 234.148605 494392640.0 234.186432 2188633.0 234.198013 3226945.75 252.036743 536761.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344922 PEPMASS=326.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCP(=O)(O)O INCHI=InChI=1S/C17H28NO3P/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-18-12-13-22(19,20)21/h5,7-10,14,18H,2-4,6,11-13,15H2,1H3,(H2,19,20,21) INCHIAUX=FJLSEWKTOODHTG-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344922 SCANS=1895 55.89024 11752.650391 91.054611 109862.773438 92.549957 75901.070312 95.06057 34370.417969 96.392326 14897.577148 99.07991 15878.207031 105.070213 57100.636719 109.005058 50040.890625 111.486359 14755.068359 114.26387 14158.574219 115.054657 36434.84375 117.070107 5834832.5 117.076721 78415.625 117.08696 34033.71875 119.085587 23339.082031 122.827766 14330.608398 126.03157 737413.4375 126.039497 13350.764648 129.070053 28950.335938 131.085526 2545046.75 131.74884 14662.712891 133.1017 14705.667969 136.086639 25225.107422 139.644913 13780.552734 145.101028 186619.109375 159.11705 26148.857422 160.07489 20617.478516 167.942734 17036.525391 174.091187 106600.335938 182.506012 14609.953125 201.16362 2089733.625 201.178818 35091.863281 219.70401 16062.368164 298.387909 15067.592773 326.190399 99310.8125 326.257324 17339.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016344923 PEPMASS=352.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H29NO2/c1-2-3-4-7-14-20(17-19-12-8-5-9-13-19)18-24-22(23(25)26)21-15-10-6-11-16-21/h5-6,8-13,15-17,22,24H,2-4,7,14,18H2,1H3,(H,25,26) INCHIAUX=VHDVYYCLHOVLFD-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344923 SCANS=1896 61.89072 3145.415039 85.548088 3138.504395 88.03978 9921.524414 91.05471 60041.449219 92.551277 34137.765625 95.06105 8979.158203 95.091858 3438.414551 97.101959 4758.345215 101.648529 3452.31958 105.070328 34967.054688 106.305794 3714.860352 112.087212 18823.611328 115.054466 12372.521484 116.505562 4116.611816 117.070084 1282105.25 118.073517 7994.59668 119.08577 6528.085938 122.096077 10249.21875 124.087112 7507.784668 129.069443 4266.946289 131.08551 524257.875 132.06543 21018.566406 132.08931 3312.919678 135.043945 10260.415039 145.100922 55682.414062 149.229767 4248.869629 150.055038 29061.623047 151.062622 4163.074219 152.071014 5955.76416 163.058533 4625.260254 164.058594 5858.144531 164.070816 18478.673828 187.075363 3906.040771 201.148453 4698.549805 201.163605 333937.28125 202.167831 4365.954102 251.107315 4253.94873 252.268173 7289.056641 332.303619 4864.69043 334.318237 32500.189453 335.200012 39192.640625 352.226562 179428.359375 352.331482 139340.671875 352.375458 5880.646484 363.61261 4293.526367 END IONS BEGIN IONS TITLE=CCMSLIB00016344924 PEPMASS=352.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H29NO2/c1-2-3-4-7-14-20(17-19-12-8-5-9-13-19)18-24-22(23(25)26)21-15-10-6-11-16-21/h5-6,8-13,15-17,22,24H,2-4,7,14,18H2,1H3,(H,25,26) INCHIAUX=VHDVYYCLHOVLFD-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344924 SCANS=1897 59.008652 93582.304688 88.039909 306410.96875 91.054779 1808774.25 92.548828 228010.6875 92.555061 124541.601562 92.751877 85010.992188 97.101784 160242.03125 105.070267 666545.125 115.054558 338480.8125 116.062592 91560.351562 117.070107 48545208.0 117.08699 292035.5625 118.073387 112934.117188 119.08551 253978.578125 123.044182 121023.40625 129.07019 166129.1875 130.086777 251566.515625 131.085541 19672102.0 132.065598 836180.6875 135.044006 588497.0 145.101151 1829314.25 148.096603 138478.375 149.059021 124235.3125 149.09964 167810.46875 150.055084 130858.859375 150.101669 114300.164062 152.070328 271783.8125 159.117218 176412.21875 164.070328 124772.640625 187.075516 246398.96875 201.163651 12433563.0 206.428162 92890.828125 249.196365 107142.632812 251.105865 239022.09375 308.081543 102258.695312 308.116608 108126.867188 335.164001 99874.984375 335.200531 1630004.125 352.226288 971901.125 352.274231 1261847.75 END IONS BEGIN IONS TITLE=CCMSLIB00016344925 PEPMASS=427.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C24H30N2O5/c1-2-3-4-6-11-20(14-18-9-7-5-8-10-18)17-25-21(24(28)29)15-19-12-13-23(27)22(16-19)26(30)31/h5,7-10,12-14,16,21,25,27H,2-4,6,11,15,17H2,1H3,(H,28,29)/t21-/m0/s1 INCHIAUX=PQQYSFLCOLKXSK-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344925 SCANS=1898 86.115868 10714.871094 91.054802 143816.765625 92.548424 26960.986328 92.554092 26059.349609 97.101593 24222.191406 105.070374 88172.734375 109.101486 13985.064453 110.683777 11971.637695 115.054153 60930.039062 117.070107 6701809.5 118.073433 14057.499023 119.085777 37144.351562 131.085526 2689616.5 133.101105 147609.125 145.100983 263105.15625 159.11702 38438.265625 161.941208 14897.583984 181.060516 56143.289062 198.139511 68408.570312 201.163651 1901122.875 202.164978 16657.505859 227.065933 18074.378906 232.205414 97372.382812 232.440918 13610.880859 279.369812 13706.919922 389.289368 65852.976562 398.2948 36329.816406 400.307831 23362.695312 427.294556 47505.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016344926 PEPMASS=391.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C26H34N2O/c1-3-4-5-7-12-22(17-21-10-8-6-9-11-21)19-27-16-15-23-20-28-26-14-13-24(29-2)18-25(23)26/h6,8-11,13-14,17-18,20,27-28H,3-5,7,12,15-16,19H2,1-2H3 INCHIAUX=MEXMAEUSOKKXAC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344926 SCANS=1899 53.866749 21349.449219 82.841583 25175.400391 86.031914 18397.564453 86.355324 21239.753906 87.78833 19312.515625 88.094803 20569.287109 91.054657 284699.28125 92.553001 23077.150391 97.10128 45526.601562 104.384132 23425.478516 105.070221 123787.070312 115.054771 70623.921875 117.070061 9273092.0 117.087029 50237.570312 119.085693 46335.152344 128.538651 20906.490234 129.070084 96192.992188 131.085495 4034103.25 134.402328 24212.476562 143.085495 57785.777344 145.101151 408940.625 148.075348 35819.574219 150.732834 22602.896484 157.102783 22403.253906 159.067749 56292.894531 159.117065 54300.121094 160.075851 88014.210938 162.091156 100585.890625 174.079483 36821.121094 174.091171 2381869.75 176.10701 26032.904297 186.090958 144173.359375 188.106277 126304.140625 189.101944 117381.359375 198.091537 81652.453125 199.098206 41828.113281 199.145645 28418.490234 200.107391 47029.695312 201.148575 40047.578125 201.163559 2804963.75 203.118423 59322.734375 212.106964 137175.15625 226.124542 24709.939453 230.19017 102769.5 260.105225 31401.646484 262.122406 91206.15625 268.16922 54656.214844 270.185242 89896.367188 274.122772 51603.375 276.13678 32359.935547 282.18573 39649.039062 283.192719 84489.9375 288.136932 30784.697266 289.145538 34377.59375 290.152802 50193.457031 335.02066 26574.050781 374.247253 3386210.75 391.274109 726659.875 END IONS BEGIN IONS TITLE=CCMSLIB00016344927 PEPMASS=331.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(=N)NCCCCN INCHI=InChI=1S/C20H34N4/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-24-20(22)23-15-10-9-14-21/h5,7-8,11-12,16H,2-4,6,9-10,13-15,17,21H2,1H3,(H3,22,23,24) INCHIAUX=PBEIXNLUHYFIBM-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344927 SCANS=1900 60.056419 95625.78125 65.26947 31035.001953 65.723244 34107.472656 70.065727 61085.296875 72.081482 360404.0625 75.559433 37512.785156 91.054657 293359.15625 92.549103 45111.414062 97.076538 231259.671875 97.081879 35022.121094 97.10125 41712.289062 105.070267 180459.359375 114.102837 5460816.5 117.052994 58795.25 117.070068 9488392.0 131.08551 4527986.0 145.101105 423830.5 147.648468 40217.152344 159.116501 91126.648438 192.27327 43145.726562 201.148483 54119.746094 201.163574 3635411.0 260.21228 138920.0625 272.236694 1499297.625 299.466156 45041.660156 314.258148 134072.578125 331.285065 8356271.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344928 PEPMASS=331.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCNC(=N)N INCHI=InChI=1S/C20H34N4/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-14-9-10-15-24-20(21)22/h5,7-8,11-12,16,23H,2-4,6,9-10,13-15,17H2,1H3,(H4,21,22,24) INCHIAUX=KEAOKLARFPIAPN-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344928 SCANS=1901 60.056419 95625.78125 65.26947 31035.001953 65.723244 34107.472656 70.065727 61085.296875 72.081482 360404.0625 75.559433 37512.785156 91.054657 293359.15625 92.549103 45111.414062 97.076538 231259.671875 97.081879 35022.121094 97.10125 41712.289062 105.070267 180459.359375 114.102837 5460816.5 117.052994 58795.25 117.070068 9488392.0 131.08551 4527986.0 145.101105 423830.5 147.648468 40217.152344 159.116501 91126.648438 192.27327 43145.726562 201.148483 54119.746094 201.163574 3635411.0 260.21228 138920.0625 272.236694 1499297.625 299.466156 45041.660156 314.258148 134072.578125 331.285065 8356271.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344929 PEPMASS=377.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C20H32N4O3/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-23-18(19(25)26)12-13-27-24-20(21)22/h5,7-10,14,18,23H,2-4,6,11-13,15H2,1H3,(H,25,26)(H4,21,22,24)/t18-/m0/s1 INCHIAUX=BXFAERLEKKRRJC-SFHVURJKSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344929 SCANS=1902 52.890942 385137.53125 53.484631 381405.46875 76.05101 946899.1875 83.908859 476781.9375 88.618538 428376.46875 91.05471 3080204.5 92.550484 2220730.0 105.070053 1497950.625 115.054588 1125209.75 115.282051 506852.90625 117.053101 751860.9375 117.070053 141028448.0 118.049843 2058254.125 119.085854 616470.6875 131.08548 61595916.0 145.10112 6548242.5 159.115768 610552.0625 160.071365 5551086.5 177.097992 3251865.0 201.163513 56735136.0 201.842514 542664.4375 224.865723 473962.34375 256.205048 744091.125 377.254089 17079806.0 377.291962 319389.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344930 PEPMASS=377.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H32N4O3/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-23-20(22)24-27-13-12-18(21)19(25)26/h5,7-10,14,18H,2-4,6,11-13,15,21H2,1H3,(H,25,26)(H3,22,23,24)/t18-/m0/s1 INCHIAUX=XLDRVUILBFITQU-SFHVURJKSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344930 SCANS=1903 52.890942 385137.53125 53.484631 381405.46875 76.05101 946899.1875 83.908859 476781.9375 88.618538 428376.46875 91.05471 3080204.5 92.550484 2220730.0 105.070053 1497950.625 115.054588 1125209.75 115.282051 506852.90625 117.053101 751860.9375 117.070053 141028448.0 118.049843 2058254.125 119.085854 616470.6875 131.08548 61595916.0 145.10112 6548242.5 159.115768 610552.0625 160.071365 5551086.5 177.097992 3251865.0 201.163513 56735136.0 201.842514 542664.4375 224.865723 473962.34375 256.205048 744091.125 377.254089 17079806.0 377.291962 319389.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344931 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C23H31NO2/c1-2-3-4-6-11-21(16-19-9-7-5-8-10-19)18-24-15-14-20-12-13-22(25)23(26)17-20/h5,7-10,12-13,16-17,24-26H,2-4,6,11,14-15,18H2,1H3 INCHIAUX=PZTZGABVOJHSRU-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344931 SCANS=1904 50.125641 1748.231445 51.282261 2051.882812 51.284931 2022.758057 53.07254 1703.03418 53.762249 1858.234985 59.3764 1928.921265 62.128021 2103.545654 75.187721 2025.251831 91.054558 16967.78125 92.552254 2282.672119 96.79686 2151.183838 105.070107 10271.164062 117.070084 277070.03125 119.085701 3243.016357 131.08551 120758.984375 133.101501 7857.486328 134.104233 3264.84668 135.044022 4755.387695 136.042618 5943.523438 137.059464 3469.602295 145.100845 14376.648438 165.074295 2295.097412 165.836517 2303.731445 174.091095 21314.498047 174.104431 2644.046875 175.959869 2178.929688 181.096542 4860.599609 201.16362 94341.25 204.173843 3003.114014 205.17807 2603.953857 215.242371 2416.174316 249.659729 2274.7771 308.237854 3575.406494 354.181641 11769.401367 354.24054 29474.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016344932 PEPMASS=304.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCC(=O)O INCHI=InChI=1S/C19H29NO2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-20-14-9-13-19(21)22/h5,7-8,10-11,15,20H,2-4,6,9,12-14,16H2,1H3,(H,21,22) INCHIAUX=RWAQAXJCKCAKGY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344932 SCANS=1905 52.774391 71927.679688 54.186649 77211.476562 76.980057 86818.109375 91.054604 877326.0625 92.122093 92692.421875 92.548561 177388.640625 92.55452 262917.40625 97.101143 158132.421875 105.07016 610779.75 109.10154 101438.0625 115.054352 134749.671875 117.070061 37562176.0 117.087013 201529.96875 119.085922 147266.953125 131.08551 16340063.0 145.101105 1609611.25 159.116959 291986.4375 159.387466 106241.5625 172.485794 91825.5625 181.600662 99711.179688 185.994904 88159.257812 201.163574 14145115.0 228.765472 83734.726562 304.226715 829567.3125 319.334778 89029.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016344933 PEPMASS=312.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1c[nH]cn1 INCHI=InChI=1S/C20H29N3/c1-2-3-4-6-11-19(14-18-9-7-5-8-10-18)15-21-13-12-20-16-22-17-23-20/h5,7-10,14,16-17,21H,2-4,6,11-13,15H2,1H3,(H,22,23) INCHIAUX=MBRBJSVECDQDKW-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344933 SCANS=1906 50.823051 106752.820312 51.105301 113213.71875 61.634331 128331.71875 62.695549 115973.734375 66.208229 114878.296875 67.029121 110504.476562 68.194763 118791.210938 73.53466 122572.78125 78.496262 124317.476562 85.576187 140704.984375 91.054779 938573.4375 92.550919 188931.5625 95.060883 184191.390625 97.101463 180142.546875 98.497932 124664.867188 105.070107 524867.1875 110.07164 659974.1875 112.087051 345498.75 115.054489 218715.0625 117.070084 36915440.0 119.085709 351032.96875 131.085526 17513108.0 145.100967 1606618.875 177.989716 150343.125 201.148453 165439.421875 201.163528 11997381.0 255.128464 159338.921875 312.242859 12487767.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344934 PEPMASS=312.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1c[nH]cn1 INCHI=InChI=1S/C20H29N3/c1-2-3-4-6-11-19(14-18-9-7-5-8-10-18)15-21-13-12-20-16-22-17-23-20/h5,7-10,14,16-17,21H,2-4,6,11-13,15H2,1H3,(H,22,23) INCHIAUX=MBRBJSVECDQDKW-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344934 SCANS=1907 59.661991 137284.734375 66.221939 143062.375 87.696114 162036.140625 91.054749 1368993.75 92.457092 164198.484375 92.553032 262566.4375 95.060699 400349.96875 97.101173 199652.28125 105.070374 868016.4375 106.729752 177214.890625 110.07148 772506.875 112.087181 481870.25 115.054321 261691.03125 117.070107 61079016.0 131.085541 26930378.0 145.101089 2565454.0 159.116913 263413.25 201.148376 287259.125 201.163651 18950416.0 295.217346 222449.546875 312.242981 17404318.0 312.280548 339843.8125 320.20993 198341.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016344935 PEPMASS=389.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H36N4O2/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-26-20(21(27)28)14-9-10-15-25-22(23)24/h5,7-8,11-12,16,20,26H,2-4,6,9-10,13-15,17H2,1H3,(H,27,28)(H4,23,24,25)/t20-/m0/s1 INCHIAUX=IULPHTLRGQBYLX-FQEVSTJZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344935 SCANS=1908 58.116718 270292.0625 64.234642 285677.1875 73.064461 304695.40625 84.081467 2163666.25 85.848244 324071.78125 91.032654 308446.0 91.05481 2303008.0 92.550667 1721396.875 97.101723 516564.53125 101.095001 771663.375 105.070183 910063.6875 109.101624 493332.34375 115.054878 446631.71875 117.070099 83890632.0 119.085587 854881.5 126.102577 1157309.875 130.086227 1838433.375 131.085541 42571676.0 144.113083 10723245.0 144.123978 694572.125 145.10112 4979777.0 147.112411 1057815.375 167.00441 353722.4375 172.107803 1362183.75 188.126556 7293034.0 189.134735 1402967.875 201.163635 19592126.0 218.188904 398971.25 275.53476 364605.1875 306.662964 434271.3125 344.26944 4182056.5 345.300873 871838.375 369.312775 365729.9375 372.265839 543287.6875 383.789734 473528.96875 389.290527 91154192.0 389.426666 550771.1875 406.516449 346768.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344936 PEPMASS=389.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C22H36N4O2/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-26-22(24)25-15-10-9-14-20(23)21(27)28/h5,7-8,11-12,16,20H,2-4,6,9-10,13-15,17,23H2,1H3,(H,27,28)(H3,24,25,26)/t20-/m0/s1 INCHIAUX=FNNYSPUFBFBSNA-FQEVSTJZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344936 SCANS=1909 58.116718 270292.0625 64.234642 285677.1875 73.064461 304695.40625 84.081467 2163666.25 85.848244 324071.78125 91.032654 308446.0 91.05481 2303008.0 92.550667 1721396.875 97.101723 516564.53125 101.095001 771663.375 105.070183 910063.6875 109.101624 493332.34375 115.054878 446631.71875 117.070099 83890632.0 119.085587 854881.5 126.102577 1157309.875 130.086227 1838433.375 131.085541 42571676.0 144.113083 10723245.0 144.123978 694572.125 145.10112 4979777.0 147.112411 1057815.375 167.00441 353722.4375 172.107803 1362183.75 188.126556 7293034.0 189.134735 1402967.875 201.163635 19592126.0 218.188904 398971.25 275.53476 364605.1875 306.662964 434271.3125 344.26944 4182056.5 345.300873 871838.375 369.312775 365729.9375 372.265839 543287.6875 383.789734 473528.96875 389.290527 91154192.0 389.426666 550771.1875 406.516449 346768.625 END IONS BEGIN IONS TITLE=CCMSLIB00016344937 PEPMASS=332.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C20H29NO3/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)14-21-15-18(22)13-19(21)20(23)24/h5,7-10,12,18-19,22H,2-4,6,11,13-15H2,1H3,(H,23,24) INCHIAUX=MCKWJIWPBJSGHD-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344937 SCANS=1910 50.957439 29672.53125 52.806381 30006.457031 54.549339 30823.732422 57.6604 38683.824219 62.555191 33115.839844 74.499672 34635.769531 79.327553 35679.25 91.054817 271859.90625 92.549232 130393.804688 92.555542 72623.265625 105.070419 203308.484375 111.760498 36408.683594 114.688637 37664.679688 115.054703 81423.890625 116.062981 43078.035156 117.070099 16974814.0 119.08596 99712.65625 123.116982 51645.046875 130.050034 66075.757812 131.085541 7488690.0 132.065292 116665.585938 145.101181 737113.9375 159.11618 78936.921875 201.163651 7320488.5 205.06398 45975.957031 332.22229 332599.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016344938 PEPMASS=332.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C20H29NO3/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)14-21-15-18(22)13-19(21)20(23)24/h5,7-10,12,18-19,22H,2-4,6,11,13-15H2,1H3,(H,23,24) INCHIAUX=MCKWJIWPBJSGHD-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344938 SCANS=1911 54.020569 42198.480469 54.535561 42680.304688 91.054703 337525.25 92.551468 191438.5625 105.070396 180443.25 115.054558 123884.492188 117.070099 18656690.0 117.087029 115536.75 119.085617 119471.507812 131.085541 7882165.5 132.065567 150063.171875 145.101135 652396.0 154.027878 45894.132812 159.116776 61250.671875 201.16362 9721705.0 269.341217 66515.015625 332.221405 406715.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344939 PEPMASS=332.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C20H29NO3/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)14-21-15-18(22)13-19(21)20(23)24/h5,7-10,12,18-19,22H,2-4,6,11,13-15H2,1H3,(H,23,24) INCHIAUX=MCKWJIWPBJSGHD-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344939 SCANS=1912 85.101677 249844.40625 91.05471 2965757.25 92.549469 1511341.0 92.556053 681527.75 97.101639 512834.5 105.069893 1524581.875 109.101402 372051.96875 115.054626 727861.8125 117.053207 662496.5 117.070107 135856048.0 117.087753 1085550.875 119.085823 569042.625 129.070328 449500.3125 130.049881 510566.0 131.085556 54710912.0 131.10585 368846.9375 132.065186 745441.875 145.101028 5422891.5 159.116867 614767.6875 201.163651 58310536.0 278.808075 279118.8125 285.156555 295080.65625 332.222382 1775262.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344940 PEPMASS=398.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C24H31NO4/c1-2-3-4-6-11-20(14-18-9-7-5-8-10-18)17-25-21(24(28)29)15-19-12-13-22(26)23(27)16-19/h5,7-10,12-14,16,21,25-27H,2-4,6,11,15,17H2,1H3,(H,28,29) INCHIAUX=QWNCAUFETMWNFZ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344940 SCANS=1913 50.246719 16127.307617 60.557781 19225.232422 60.560848 20600.021484 68.658409 18923.376953 69.077553 18437.160156 88.039787 49220.367188 91.054802 260220.65625 92.549812 49246.507812 92.555077 37657.578125 94.415543 20772.765625 105.07032 122446.6875 114.981056 20529.685547 115.054337 75232.070312 115.468597 19097.228516 117.070129 8974209.0 117.087097 46909.890625 117.370232 19742.455078 119.085709 64603.96875 131.085571 3840941.25 137.476822 21686.275391 139.039017 50728.121094 145.101059 371448.25 150.054916 57288.289062 151.010773 21682.169922 152.07048 78261.46875 159.116592 45455.117188 164.070541 47880.796875 181.048706 42299.59375 198.076279 57650.390625 201.163681 2787446.75 202.47702 20000.537109 268.134766 20733.392578 352.222473 29632.707031 398.23056 145681.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016344941 PEPMASS=398.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C24H31NO4/c1-2-3-4-6-11-20(14-18-9-7-5-8-10-18)17-25-21(24(28)29)15-19-12-13-22(26)23(27)16-19/h5,7-10,12-14,16,21,25-27H,2-4,6,11,15,17H2,1H3,(H,28,29) INCHIAUX=QWNCAUFETMWNFZ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344941 SCANS=1914 50.772461 18733.761719 50.8214 17524.261719 51.051868 19236.984375 51.799019 16189.766602 55.435139 19196.849609 59.940041 18401.650391 64.296921 18931.666016 79.491074 19381.46875 89.971947 21377.462891 91.054718 182287.890625 92.549294 58491.1875 92.555634 38861.816406 97.101402 29383.646484 101.804382 19773.734375 105.070198 96845.15625 115.054619 58193.863281 117.053192 57598.527344 117.070107 9516157.0 119.08593 36750.214844 124.748123 22499.052734 129.069855 36654.832031 131.077835 60417.414062 131.085541 3923054.75 139.038742 36780.523438 145.101044 381321.84375 152.070648 80276.90625 159.116867 42808.414062 181.049362 62837.277344 198.075912 103055.875 201.16362 3550383.75 398.229614 76463.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016344942 PEPMASS=398.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C24H31NO4/c1-2-3-4-6-11-20(14-18-9-7-5-8-10-18)17-25-21(24(28)29)15-19-12-13-22(26)23(27)16-19/h5,7-10,12-14,16,21,25-27H,2-4,6,11,15,17H2,1H3,(H,28,29) INCHIAUX=QWNCAUFETMWNFZ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:4714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344942 SCANS=1915 57.52475 1991.939209 59.35487 2447.839355 63.12693 2025.473267 77.806396 2356.918213 91.054787 5864.836426 102.942978 2365.200928 105.070007 3591.861572 117.070107 222070.78125 131.085526 89531.257812 131.095398 3599.246094 143.105865 2631.089355 145.101349 7863.878418 162.086975 2206.230225 201.163742 62226.859375 205.983719 2748.839355 274.486176 2527.934326 288.832306 2216.36377 END IONS BEGIN IONS TITLE=CCMSLIB00016344943 PEPMASS=332.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H33NO2/c1-4-5-6-8-13-19(15-18-11-9-7-10-12-18)16-22-20(21(23)24)14-17(2)3/h7,9-12,15,17,20,22H,4-6,8,13-14,16H2,1-3H3,(H,23,24) INCHIAUX=SIRRRZLSZXNWEQ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344943 SCANS=1916 50.016361 38708.996094 58.24601 33773.273438 59.54594 30499.234375 63.6735 35163.6875 65.051819 37341.027344 68.106209 31941.648438 72.811722 35831.945312 82.358719 46226.429688 85.101837 37744.410156 91.054764 569173.1875 92.550293 157090.40625 97.101486 92339.453125 105.070068 311540.6875 109.101334 71409.539062 114.175903 45957.890625 115.05455 194549.21875 117.037399 44643.457031 117.070107 26451914.0 117.087463 165059.21875 119.085739 116680.898438 129.070282 61022.179688 130.049667 74473.4375 131.085541 10853656.0 131.10585 59862.375 132.065887 134808.640625 145.10112 1027611.4375 159.11705 95992.296875 160.474289 38267.128906 201.16362 11234514.0 332.222229 417212.90625 349.348083 47377.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016344944 PEPMASS=332.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H33NO2/c1-4-5-6-8-13-19(15-18-11-9-7-10-12-18)16-22-20(21(23)24)14-17(2)3/h7,9-12,15,17,20,22H,4-6,8,13-14,16H2,1-3H3,(H,23,24) INCHIAUX=SIRRRZLSZXNWEQ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344944 SCANS=1917 53.40955 21417.689453 54.074821 21623.203125 61.516159 21243.511719 73.470139 24554.511719 81.070389 24379.314453 91.05468 404249.40625 92.551331 48135.703125 97.101624 65976.046875 105.070328 233648.28125 109.101227 44892.722656 115.05423 121060.632812 117.070122 19553866.0 117.087593 135708.53125 119.085709 87223.90625 129.070053 31797.396484 130.049927 32328.058594 131.085541 8289221.0 131.105774 52193.992188 132.065674 124719.90625 145.101105 861042.8125 159.116913 74929.945312 201.125214 42654.632812 201.163635 7746837.5 257.797363 29135.28125 270.562775 25815.96875 332.221832 305495.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016344945 PEPMASS=340.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C18H29NO3S/c1-3-4-5-7-12-18(15-17-10-8-6-9-11-17)16-19(2)13-14-23(20,21)22/h6,8-11,15H,3-5,7,12-14,16H2,1-2H3,(H,20,21,22) INCHIAUX=LDIJEQUTGJZZKB-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344945 SCANS=1918 52.78981 7961.847168 58.06583 13905.824219 77.039482 8006.016113 83.0606 8149.695801 83.757652 7502.494629 84.804764 7471.628418 91.054749 390550.28125 92.033623 11690.866211 92.550858 12310.183594 93.070389 46131.457031 95.059914 10561.06543 97.101791 12153.732422 103.054459 27263.5 105.070213 601834.0625 105.08075 13980.168945 109.101601 8703.796875 111.249191 7486.675781 115.054604 24732.869141 116.06218 13971.364258 117.070084 3116458.0 118.073372 79415.492188 118.401558 7356.943359 119.076797 23278.333984 119.085663 59881.425781 121.064934 1895718.375 121.083008 11402.583984 122.026642 10001.214844 122.096573 466939.875 131.085495 1407030.0 132.089066 26855.539062 133.092346 14475.673828 133.101089 81116.984375 138.091782 22881.617188 138.102234 148068.4375 140.03746 1566233.125 140.117676 24888.285156 145.10112 151211.1875 147.117096 22997.513672 153.910049 7877.987793 159.116577 15637.875977 161.131393 11766.073242 201.163589 871625.625 202.166992 19698.355469 203.170074 16104.925781 220.205811 391010.0 310.526825 8572.561523 322.244751 751682.875 340.219849 51322.445312 340.263245 3250399.5 340.347534 17525.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016344946 PEPMASS=340.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C18H29NO3S/c1-3-4-5-7-12-18(15-17-10-8-6-9-11-17)16-19(2)13-14-23(20,21)22/h6,8-11,15H,3-5,7,12-14,16H2,1-2H3,(H,20,21,22) INCHIAUX=LDIJEQUTGJZZKB-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344946 SCANS=1919 57.341431 6569.462402 58.06604 24556.542969 59.7556 7424.879395 65.620537 7444.314941 91.054802 104965.101562 92.552567 14058.714844 97.10183 12247.542969 105.070137 65322.320312 109.102051 11811.415039 115.054573 24598.484375 117.053146 23086.642578 117.070122 3856132.0 119.085693 27881.589844 121.064987 60097.910156 122.027679 30139.851562 122.09684 23609.197266 129.070251 11617.092773 131.085556 1570255.25 138.103058 12990.172852 140.037521 2560242.25 140.059479 14606.001953 145.101013 141030.328125 148.046036 8654.621094 159.116364 17172.382812 201.163681 1064132.125 312.243195 116978.40625 322.24408 67567.382812 340.198456 13450.049805 340.26651 151026.796875 341.320343 8776.010742 END IONS BEGIN IONS TITLE=CCMSLIB00016344947 PEPMASS=362.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C21H31NO4/c1-4-5-6-8-13-19(14-18-11-9-7-10-12-18)15-22-20(21(24)25)16(2)26-17(3)23/h7,9-12,14,16,20,22H,4-6,8,13,15H2,1-3H3,(H,24,25)/t16-,20+/m1/s1 INCHIAUX=JODKFKTZJMBZMX-UZLBHIALSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344947 SCANS=1920 53.819302 15363.174805 65.732437 17351.859375 70.003799 18794.925781 81.071693 20702.1875 88.149811 19369.931641 91.054703 226632.078125 97.101608 31238.175781 102.055443 74447.929688 105.07016 99838.296875 115.054604 64530.5625 115.847153 21541.621094 117.053139 65951.890625 117.070107 10216848.0 118.073318 147750.484375 120.065422 25045.773438 129.069794 30327.09375 131.085541 4342397.0 132.088791 73046.46875 140.037521 124020.703125 144.065903 31789.050781 144.080872 25001.664062 145.101105 423555.4375 159.117081 47724.742188 162.019547 166011.65625 162.075699 51945.351562 201.16362 2953369.25 202.166885 59229.640625 345.238586 94351.523438 362.173553 60339.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016344948 PEPMASS=420.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H33NO6/c1-2-3-4-6-11-19(16-18-9-7-5-8-10-18)17-24-20(23(28)29)14-15-30-22(27)13-12-21(25)26/h5,7-10,16,20,24H,2-4,6,11-15,17H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1 INCHIAUX=HPXWHMCAXBPORW-FQEVSTJZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344948 SCANS=1921 50.322659 4412.741699 50.671589 3566.92749 85.101768 4385.29248 85.755432 5535.543945 91.054733 49041.238281 92.55397 19526.160156 97.101608 7986.288574 97.52787 4657.761719 102.05542 19739.429688 105.070221 37077.589844 109.101562 9565.177734 112.248917 4606.629395 113.790283 4441.88916 115.054947 16063.640625 117.070107 2290356.5 117.083611 14817.27832 117.086967 12102.614258 118.585091 4455.929199 119.085808 6665.866211 119.251427 4514.437012 120.065613 9141.582031 122.096489 11880.253906 123.626953 6139.164551 131.064835 8103.594238 131.085541 991254.0 145.101135 87200.351562 153.339859 4533.524902 159.116592 7962.889648 162.277557 5254.85498 201.163635 972640.0625 220.081207 23243.626953 367.465912 6030.735352 420.233521 5950.931152 END IONS BEGIN IONS TITLE=CCMSLIB00016344949 PEPMASS=420.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H33NO6/c1-2-3-4-6-11-19(16-18-9-7-5-8-10-18)17-24-20(23(28)29)14-15-30-22(27)13-12-21(25)26/h5,7-10,16,20,24H,2-4,6,11-15,17H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1 INCHIAUX=HPXWHMCAXBPORW-FQEVSTJZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344949 SCANS=1922 52.95937 34397.832031 59.509869 34385.816406 91.054817 373009.75 92.549011 96770.5625 92.55513 84447.726562 95.52784 34491.820312 95.709373 34524.34375 97.101593 58985.78125 102.055328 206718.953125 105.070183 255490.640625 106.593391 44823.488281 109.101341 48714.789062 115.05452 159021.640625 117.070091 18279902.0 117.087097 99074.828125 119.085648 105014.414062 120.065727 112767.179688 131.085541 7597641.5 133.101166 70824.859375 138.856079 46627.53125 142.077408 37388.824219 145.101013 787290.75 159.116577 120833.9375 201.163605 7498703.0 220.081329 172115.328125 227.571655 42922.613281 420.235382 64752.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016344950 PEPMASS=420.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H33NO6/c1-2-3-4-6-11-19(16-18-9-7-5-8-10-18)17-24-20(23(28)29)14-15-30-22(27)13-12-21(25)26/h5,7-10,16,20,24H,2-4,6,11-15,17H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1 INCHIAUX=HPXWHMCAXBPORW-FQEVSTJZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344950 SCANS=1923 59.618992 6318.359375 63.205681 6895.619141 69.763817 7034.678223 91.054688 67688.34375 92.548897 8474.928711 92.553619 15741.067383 97.101723 8416.246094 99.146217 6959.032227 102.055397 31917.097656 105.070328 29724.525391 115.054398 23478.287109 117.070122 2904480.0 119.085587 17675.724609 120.065468 15411.745117 129.070007 17305.669922 131.085556 1308121.25 133.099838 7190.938477 145.100998 128480.179688 159.117081 11684.112305 174.091309 95926.882812 175.09549 11419.524414 201.163666 1124155.875 220.08139 23526.294922 414.315674 7873.503906 420.212341 11646.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016344951 PEPMASS=322.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccccc1 INCHI=InChI=1S/C23H31N/c1-2-3-4-7-16-23(19-22-14-10-6-11-15-22)20-24-18-17-21-12-8-5-9-13-21/h5-6,8-15,19,24H,2-4,7,16-18,20H2,1H3 INCHIAUX=SLCHSGDTAGSFIW-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344951 SCANS=1924 57.008961 143210.65625 70.448708 180380.28125 71.697311 147121.1875 85.101837 176001.09375 91.054817 2181120.75 92.548111 292049.40625 92.554268 449050.0 97.101471 307725.34375 105.07019 1353902.0 115.054298 568166.25 117.053093 496093.03125 117.070053 92368288.0 117.087044 492829.1875 119.085663 576296.5 120.081047 270319.875 129.069946 199526.53125 131.085495 39360472.0 141.828232 157477.921875 145.101059 3783614.25 158.190033 182121.78125 159.11734 246888.359375 160.823639 159607.328125 162.343582 151624.609375 168.604263 140981.515625 201.163544 32485910.0 295.558258 172447.0 296.4617 174437.6875 322.251556 1492850.375 END IONS BEGIN IONS TITLE=CCMSLIB00016344952 PEPMASS=322.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccccc1 INCHI=InChI=1S/C23H31N/c1-2-3-4-7-16-23(19-22-14-10-6-11-15-22)20-24-18-17-21-12-8-5-9-13-21/h5-6,8-15,19,24H,2-4,7,16-18,20H2,1H3 INCHIAUX=SLCHSGDTAGSFIW-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:2412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344952 SCANS=1925 60.118328 1751.713135 63.19128 1965.977173 87.995987 2001.351074 91.055023 5118.318359 92.550903 7217.391113 117.070084 132276.671875 128.43927 2066.663086 131.085495 58228.015625 145.101044 6755.490234 171.446579 2158.064697 175.830063 2242.206543 179.37149 1996.060791 180.677673 2247.562988 191.97702 4945.660156 201.163589 116408.59375 229.300995 2130.322266 248.532669 2502.446289 261.803223 2157.979004 322.240082 7410.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016344953 PEPMASS=322.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccccc1 INCHI=InChI=1S/C23H31N/c1-2-3-4-7-16-23(19-22-14-10-6-11-15-22)20-24-18-17-21-12-8-5-9-13-21/h5-6,8-15,19,24H,2-4,7,16-18,20H2,1H3 INCHIAUX=SLCHSGDTAGSFIW-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:4769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344953 SCANS=1926 51.797272 1825.733398 62.758251 1713.968994 70.801468 1713.433472 117.070343 10365.060547 131.085449 3239.63916 144.319412 2247.976562 151.901825 2216.792236 187.917725 2168.950439 201.163712 2871.856689 238.150787 2239.832031 322.239532 2617.962891 327.504791 2243.525146 END IONS BEGIN IONS TITLE=CCMSLIB00016344954 PEPMASS=377.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C25H32N2O/c1-2-3-4-6-11-21(16-20-9-7-5-8-10-20)18-26-15-14-22-19-27-25-13-12-23(28)17-24(22)25/h5,7-10,12-13,16-17,19,26-28H,2-4,6,11,14-15,18H2,1H3 INCHIAUX=PSVZGASDWUAUTI-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344954 SCANS=1927 55.054958 20098.666016 56.196369 20356.490234 57.070789 22123.849609 65.165939 19780.724609 66.619247 23085.746094 71.086273 35576.765625 71.120064 20945.09375 88.038567 24235.453125 91.054764 488547.65625 92.551582 35277.441406 97.101639 56074.03125 105.070152 263250.40625 115.054283 135275.828125 116.062088 40399.226562 117.048111 40233.378906 117.070091 14299367.0 117.087448 98554.570312 119.085579 90582.085938 123.117241 29020.025391 129.069702 150228.46875 131.085526 6249872.5 133.100983 95209.164062 134.104416 46233.859375 143.085526 69064.429688 145.10112 672172.9375 146.059738 149188.8125 148.075562 42886.542969 159.116608 69029.015625 160.075516 1715005.25 172.075378 245852.9375 174.090973 220857.859375 175.086548 121071.023438 179.557053 25385.492188 184.075485 107550.085938 185.082672 53833.730469 186.091141 47518.621094 189.101837 55887.820312 198.091537 214554.703125 199.099792 34598.820312 201.163605 4158721.0 212.1064 36129.070312 213.163971 43256.683594 230.190323 59290.453125 232.206635 26558.689453 240.138229 57877.832031 248.107651 132272.453125 250.122711 36034.875 254.154297 75399.289062 256.168549 131956.484375 260.108032 60444.894531 261.755432 25807.800781 262.121765 73237.742188 268.169373 41051.847656 269.178101 131737.140625 274.12262 34464.566406 275.129761 47507.417969 276.137939 57702.828125 289.147949 25428.660156 296.775146 25515.837891 348.231293 32927.066406 360.231628 4106283.5 377.255676 622342.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344955 PEPMASS=326.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCS(=O)(=O)O INCHI=InChI=1S/C17H27NO3S/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-18-12-13-22(19,20)21/h5,7-10,14,18H,2-4,6,11-13,15H2,1H3,(H,19,20,21) INCHIAUX=RPXWOKWVWXFBGQ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344955 SCANS=1928 54.664558 1941.096558 55.158951 1901.19519 67.034668 2074.125488 68.311882 1958.894531 91.054649 28291.375 92.547653 3450.522949 92.553917 12823.850586 97.101593 4089.306152 105.070267 45224.035156 108.011467 12751.838867 109.10144 3698.122559 113.310257 2657.924561 115.054604 10514.069336 117.0532 7051.360352 117.070061 1395363.25 117.087097 7352.530762 119.08551 6559.368164 122.096527 43130.222656 124.086647 14147.657227 126.021988 184407.609375 129.070175 3313.928223 131.077835 9028.078125 131.085495 578713.9375 133.101273 5065.141113 137.891891 2446.748291 138.102325 3837.662354 140.070343 2530.306641 145.101028 54681.558594 159.116409 6290.933105 161.440735 2544.442139 198.633713 2338.360352 201.163589 336558.15625 212.955215 2348.522217 256.802521 3271.806885 326.225281 4692.122559 326.258118 119140.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016344956 PEPMASS=326.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCS(=O)(=O)O INCHI=InChI=1S/C17H27NO3S/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-18-12-13-22(19,20)21/h5,7-10,14,18H,2-4,6,11-13,15H2,1H3,(H,19,20,21) INCHIAUX=RPXWOKWVWXFBGQ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344956 SCANS=1929 56.433102 2024.636475 58.915249 1918.608643 59.641232 2071.659424 71.758667 2173.856689 74.209572 2377.932617 89.674652 2437.538086 89.787514 2499.845703 91.054657 36775.234375 92.549652 6224.953613 92.554993 5532.662598 95.060928 4049.421875 97.101593 3903.966553 98.585876 2245.882812 105.070396 26175.646484 108.011711 4781.049316 109.101418 4076.008301 110.071419 2720.721191 112.087563 2439.405762 112.294533 2496.104248 115.054199 12728.762695 116.062103 4401.625977 117.052841 8978.848633 117.070137 1439334.0 118.073158 3178.786133 119.086212 6335.951172 122.096611 9248.629883 123.686707 2621.557373 124.086983 34953.808594 126.022034 106401.117188 126.102669 3177.551025 128.799911 2903.291504 129.06955 6902.09375 131.085571 628260.5 138.102707 15650.886719 145.101242 61559.242188 159.116791 3718.625488 201.163712 402686.3125 201.179001 4191.370605 215.143204 2907.322998 215.178574 6051.757324 283.218384 2896.036865 308.210785 4961.757324 326.226868 8121.421875 326.257477 206658.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344957 PEPMASS=361.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C25H32N2/c1-2-3-4-6-13-22(18-21-11-7-5-8-12-21)19-26-17-16-23-20-27-25-15-10-9-14-24(23)25/h5,7-12,14-15,18,20,26-27H,2-4,6,13,16-17,19H2,1H3 INCHIAUX=UWYOAZOQBRCIHT-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344957 SCANS=1930 55.325062 21043.027344 72.759903 19038.179688 81.070381 25594.921875 91.054817 301702.9375 93.452827 19700.160156 97.101631 42908.308594 105.070183 280498.90625 106.073547 114086.78125 115.054443 81151.476562 117.070084 11286349.0 117.087044 60109.367188 119.085258 81734.054688 123.117378 24271.511719 125.950668 23933.117188 129.069794 83198.023438 130.065201 65051.714844 131.08551 5238549.0 143.085205 51704.628906 144.06926 38841.628906 144.080673 1154781.0 145.101135 534719.5 145.669647 29346.082031 156.080887 48067.121094 158.09613 64251.292969 158.341995 24864.269531 159.091644 96879.132812 159.116898 67317.640625 168.080521 24641.4375 169.08815 28403.890625 170.095734 28798.607422 174.162888 30051.914062 182.096481 108168.09375 196.11116 30229.324219 201.163605 4306026.0 207.976807 28240.25 210.127365 45936.03125 211.131165 94803.390625 212.134384 80549.585938 213.164215 34072.785156 223.604538 23228.201172 230.170532 26407.072266 230.189331 149532.1875 232.110962 36205.402344 238.160339 24444.648438 240.173752 96703.867188 244.11235 56588.949219 246.127563 29016.419922 253.180893 42846.546875 259.135162 29446.818359 260.143738 58829.652344 343.207794 33557.472656 344.236786 3136528.0 361.150818 30241.388672 361.217041 1430825.625 361.263 892133.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016344958 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C23H31NO/c1-2-3-4-6-11-22(18-21-9-7-5-8-10-21)19-24-17-16-20-12-14-23(25)15-13-20/h5,7-10,12-15,18,24-25H,2-4,6,11,16-17,19H2,1H3 INCHIAUX=VOSMRQUEWBLZIP-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344958 SCANS=1931 52.869179 2044.775757 53.753819 1791.666382 58.622231 1728.570557 63.7938 1818.148071 64.23069 1696.92395 90.037804 3046.755371 91.054642 7951.615234 92.55143 12986.353516 105.070107 4165.584961 117.070084 40974.304688 131.085403 20531.8125 133.100937 2926.548584 142.274994 2270.418213 180.896683 2123.857178 180.970947 2056.775391 189.981995 2373.214355 201.163467 26916.199219 218.927429 2511.699951 232.149734 2073.503906 248.15062 2844.837891 292.208801 3325.260742 338.213928 22557.486328 353.970001 2240.598877 END IONS BEGIN IONS TITLE=CCMSLIB00016344959 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C23H31NO/c1-2-3-4-6-11-22(18-21-9-7-5-8-10-21)19-24-17-16-20-12-14-23(25)15-13-20/h5,7-10,12-15,18,24-25H,2-4,6,11,16-17,19H2,1H3 INCHIAUX=VOSMRQUEWBLZIP-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch2_P7_B4.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344959 SCANS=1932 51.277451 69228.835938 61.714439 72582.804688 63.47226 85175.476562 81.86602 79542.203125 89.180443 83601.734375 91.054764 492934.9375 92.55056 208187.390625 97.101646 118145.9375 100.927292 79166.34375 105.070183 288474.625 115.054047 95766.03125 117.070084 19400950.0 117.790123 96901.507812 131.085541 8197737.0 135.772278 84151.3125 137.440109 88486.34375 145.101181 774525.9375 152.857208 102390.765625 198.463806 86433.859375 201.148239 57208.003906 201.163559 6078495.5 207.376984 104579.15625 241.439835 87905.171875 314.122314 90272.96875 323.361511 86408.101562 338.247864 444533.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344960 PEPMASS=505.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_lactose (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[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)C(=O)O INCHI=InChI=1S/C18H33NO14/c20-5-9(23)16(33-18-15(29)14(28)13(27)10(6-21)32-18)12(26)8(22)4-19-7(17(30)31)2-1-3-11(24)25/h7-10,12-16,18-23,26-29H,1-6H2,(H,24,25)(H,30,31)/t7?,8-,9+,10+,12+,13-,14-,15+,16+,18-/m0/s1 INCHIAUX=ZEDOFOFPAATLBI-YABNHOQWSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344960 SCANS=1933 51.946171 2195.711426 54.84737 2142.740723 73.527039 2710.253906 76.439369 2635.612549 78.823601 2577.032471 82.065651 8354.203125 92.552757 5488.083496 100.076157 12841.549805 106.32859 2490.472168 116.070702 3331.806396 128.06076 3101.338867 128.070618 121555.859375 128.080338 2632.342285 130.948395 3090.217285 133.70311 2868.212646 144.065933 3446.653076 145.097 85472.15625 146.081039 23748.5625 162.075943 11740.043945 163.079269 4359.843262 163.107529 285123.96875 233.086243 4555.021973 285.093262 4498.470703 316.784332 2826.472412 383.55368 4039.207764 END IONS BEGIN IONS TITLE=CCMSLIB00016344961 PEPMASS=521.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1 INCHI=InChI=1S/C21H32N2O13/c24-7-12(27)19(36-21-18(33)17(32)16(31)13(8-25)35-21)15(30)11(26)5-22-10-3-1-9(2-4-10)20(34)23-6-14(28)29/h1-4,11-13,15-19,21-22,24-27,30-33H,5-8H2,(H,23,34)(H,28,29)/t11-,12+,13+,15+,16-,17-,18+,19+,21-/m0/s1 INCHIAUX=KFTOIUJGEFDZEM-HZJIBKMOSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344961 SCANS=1934 59.94709 2355.851562 61.02916 6927.408203 63.07449 2297.704102 85.028816 11330.25 91.039368 13104.130859 92.549232 6089.009766 92.554329 4153.005371 93.475357 3010.2146 97.028809 9929.139648 120.04454 7219.611816 127.038773 3878.707031 145.048599 4126.01123 162.054916 5926.903809 170.756424 2898.023438 178.008926 5774.041016 207.075851 13742.21875 258.134094 3722.346924 266.102173 33872.320312 271.076569 4718.202637 272.081055 4730.54541 283.100098 4880.239746 284.112427 1181902.5 359.09729 5035.11377 359.144196 174103.453125 359.189392 3834.275391 446.165375 65454.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016344962 PEPMASS=543.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1 INCHI=InChI=1S/C21H32N2O13/c24-7-12(27)19(36-21-18(33)17(32)16(31)13(8-25)35-21)15(30)11(26)5-22-10-3-1-9(2-4-10)20(34)23-6-14(28)29/h1-4,11-13,15-19,21-22,24-27,30-33H,5-8H2,(H,23,34)(H,28,29)/t11-,12+,13+,15+,16-,17-,18+,19+,21-/m0/s1 INCHIAUX=KFTOIUJGEFDZEM-HZJIBKMOSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344962 SCANS=1935 52.016029 50369.730469 60.349579 6324.660645 60.35289 97789.859375 68.242683 2926.835449 82.043259 3072.871826 85.028763 3842.55249 92.552483 4380.639648 95.446854 3514.694092 96.794189 3175.594482 105.965828 3658.209473 112.102043 3140.854004 116.072289 3389.224609 127.609329 2985.263428 132.043839 6420.832031 135.791992 6192.768066 138.053009 3607.981445 150.054367 24056.761719 162.054398 5017.874023 164.070602 4082.656006 180.065643 4201.261719 185.042953 3873.573486 187.539658 3365.955322 192.065308 5726.09668 198.060822 8117.305176 203.051956 4049.391602 213.638138 3712.974365 222.074844 4623.488281 226.371689 3277.155518 253.066467 17438.609375 254.051544 7416.112305 260.84613 3879.868408 266.101318 19225.712891 271.077179 622506.75 272.078552 5326.708008 275.071136 3986.893311 284.112274 363673.96875 306.093689 35375.207031 311.069366 11266.878906 324.104156 7073.317871 326.12442 7936.677734 331.097839 4366.13916 332.149506 3688.442871 335.094147 431329.96875 339.064178 171340.90625 339.105255 6044.997559 349.110901 13906.887695 361.045776 5079.760254 366.108307 5073.794922 367.112274 5113.907227 372.103516 7519.202148 381.126099 18006.896484 405.118561 7935.405273 407.05365 14885.620117 446.166016 40854.691406 450.135315 7615.959961 468.14682 898486.6875 486.154449 8021.157227 543.00708 9773.706055 543.178772 1679870.0 543.310303 9320.27832 543.352295 11953.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016344963 PEPMASS=547.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[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 INCHI=InChI=1S/C23H34N2O13/c26-7-15(30)21(38-23-20(34)19(33)18(32)16(8-27)37-23)17(31)14(29)6-25-13(22(35)36)3-9-5-24-12-2-1-10(28)4-11(9)12/h1-2,4-5,13-21,23-34H,3,6-8H2,(H,35,36)/t13-,14-,15+,16+,17+,18-,19-,20+,21+,23-/m0/s1 INCHIAUX=ODMHLMCUSMBIRX-SZHFKCOFSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344963 SCANS=1936 59.94313 2442.873535 60.80106 10405.544922 61.029011 5109.607422 62.798771 2584.059326 65.128014 2425.436279 73.028862 4587.56543 85.028633 6734.436523 88.039978 37059.269531 91.039177 7033.94873 92.547661 4458.093262 92.554008 16502.138672 103.282127 2603.791748 107.119232 2874.563965 110.698837 3084.723877 111.044182 3625.640625 112.587723 3294.257568 127.038979 3411.690674 129.054092 5046.916992 146.081299 3111.964844 148.075577 59875.046875 160.075607 17650.060547 162.054596 35890.828125 164.091766 15931.587891 174.075775 6321.230469 182.086533 5487.185059 182.102158 93956.367188 189.060532 5389.833984 192.08606 12377.376953 204.065216 179512.5625 207.072403 16337.946289 220.080444 10097.5625 238.067581 6357.39502 238.09169 115836.992188 238.110733 2402.663818 245.498978 3422.3479 321.144653 4624.793457 339.154724 44521.707031 343.044617 3782.071045 344.156219 4225.474121 377.894958 3656.26709 385.15979 403246.5 487.052429 3811.147949 501.207611 4225.40625 529.198181 3638.400391 547.126404 4047.849365 547.212463 176439.09375 547.338928 4020.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016344964 PEPMASS=621.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[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 INCHI=InChI=1S/C26H40N2O15/c1-41-25(40)14(7-12-5-3-2-4-6-12)28-24(39)13(8-18(33)34)27-9-15(31)19(35)23(16(32)10-29)43-26-22(38)21(37)20(36)17(11-30)42-26/h2-6,13-17,19-23,26-27,29-32,35-38H,7-11H2,1H3,(H,28,39)(H,33,34)/t13?,14?,15-,16+,17+,19+,20-,21-,22+,23+,26-/m0/s1 INCHIAUX=RAJFSESHMSMEIT-HLHIDTAHSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344964 SCANS=1937 51.021599 88456.414062 55.890331 2768.907227 56.890541 2914.031006 58.06572 6234.435059 61.029018 9939.948242 69.027496 14282.397461 69.033974 15244.356445 73.02906 9803.706055 76.797707 3619.924072 78.311371 5371.481445 81.033867 6647.393555 83.049408 5393.836914 84.04464 8319.651367 85.029243 22229.554688 88.039558 7829.82373 90.977013 25107.613281 91.039383 28283.523438 92.551727 30216.591797 97.02845 16217.388672 99.044289 8153.17041 100.039391 13123.943359 102.049187 5042.38623 102.055328 60989.515625 103.094116 3778.966064 110.060417 8026.076172 111.044441 23805.107422 114.797371 7130.955078 117.054733 7394.679199 120.044022 9294.654297 120.081062 47335.53125 127.03878 9073.540039 128.070328 6684.304199 129.054428 24503.066406 132.081253 6887.808105 138.05484 18167.117188 145.048721 5347.271973 146.080597 7112.585449 156.065231 7520.888672 158.963623 33008.03125 159.966995 5705.043945 163.075394 4440.214355 164.09169 89349.726562 164.10524 8520.494141 172.095795 5355.091797 172.97998 4317.586914 174.076233 39237.894531 175.08638 9182.191406 180.065094 9624.24707 180.101654 108474.445312 182.102448 22704.625 189.101456 11509.758789 190.04393 3915.384766 190.107193 59719.167969 192.086136 127401.117188 192.101822 32839.746094 198.07608 13306.250977 200.071182 17131.214844 204.006393 4628.049316 208.097824 7257.800293 208.117752 165175.078125 208.132843 2346.588135 216.086349 117605.5 217.096024 5439.200195 218.081253 5367.782715 226.951172 62282.792969 227.223953 3512.724609 227.954575 25133.783203 228.954956 9238.191406 234.096802 247235.25 235.107666 26412.199219 239.039078 6856.667969 240.96727 3845.988525 245.092529 5522.131836 247.10759 50977.277344 249.122986 53618.121094 252.107361 695844.8125 257.09256 6590.669434 260.091187 16675.654297 267.111755 6383.880371 277.117554 8799.329102 289.118713 4495.445312 295.127777 16831.875 307.127167 6502.033691 314.323975 4209.56543 339.154053 4361.793945 354.551483 4930.498535 363.147919 4620.276855 369.599365 4863.52832 381.164459 31407.126953 394.082764 5606.133789 399.175568 223212.546875 399.229492 7642.541016 423.174011 13798.367188 441.185913 48157.039062 459.196594 1619630.625 460.201019 5621.494629 538.474426 3837.85376 558.197388 7220.087891 595.424316 4432.781738 621.249084 270337.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016344965 PEPMASS=643.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[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 INCHI=InChI=1S/C26H40N2O15/c1-41-25(40)14(7-12-5-3-2-4-6-12)28-24(39)13(8-18(33)34)27-9-15(31)19(35)23(16(32)10-29)43-26-22(38)21(37)20(36)17(11-30)42-26/h2-6,13-17,19-23,26-27,29-32,35-38H,7-11H2,1H3,(H,28,39)(H,33,34)/t13?,14?,15-,16+,17+,19+,20-,21-,22+,23+,26-/m0/s1 INCHIAUX=RAJFSESHMSMEIT-HLHIDTAHSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344965 SCANS=1938 53.824718 3262.726074 71.465973 7063.89502 71.470123 48498.628906 90.977371 12880.007812 92.550797 29881.654297 96.622513 3265.138428 104.992287 6065.416504 126.916367 4036.663086 128.534576 4088.850342 158.964401 15757.999023 172.979553 20289.710938 173.042389 4195.38623 185.040985 4426.29248 200.190674 3546.321533 202.083527 44057.484375 203.052246 25019.806641 204.083771 40115.347656 226.951416 21945.650391 230.099319 59387.554688 240.965805 30364.646484 256.094757 15207.358398 275.073273 5698.583984 282.664459 4174.582031 300.084473 19916.8125 302.08728 3484.398926 305.084229 4554.092773 335.052612 4759.784668 335.06488 3210.056396 335.094177 204478.875 344.693756 3469.979492 349.108795 22429.876953 366.136475 382762.15625 392.097961 6234.617188 392.114105 4504.188965 392.151917 299238.78125 415.212524 4007.576416 464.138947 18222.001953 481.178192 62919.191406 643.230896 870290.625 644.23761 5482.175293 END IONS BEGIN IONS TITLE=CCMSLIB00016344966 PEPMASS=502.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[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)C(=O)O INCHI=InChI=1S/C18H35N3O13/c19-18(32)20-3-1-2-7(16(30)31)21-4-8(24)11(26)15(9(25)5-22)34-17-14(29)13(28)12(27)10(6-23)33-17/h7-15,17,21-29H,1-6H2,(H,30,31)(H3,19,20,32)/t7-,8-,9+,10+,11+,12-,13-,14+,15+,17-/m0/s1 INCHIAUX=WPJCVEPVMCUVSR-VEYUIISXSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344966 SCANS=1939 52.42128 6390.785156 53.910461 105904.546875 55.802292 73539.273438 61.029221 47853.558594 63.425041 6108.924805 69.033958 36917.09375 70.065857 225624.1875 70.7537 9667.131836 73.028831 23656.839844 80.784401 11604.530273 81.033684 28810.546875 83.049316 9635.223633 85.024612 8506.478516 85.028877 87643.9375 91.039421 96922.484375 92.552406 19242.486328 97.02877 79756.382812 99.044228 9818.255859 100.075706 10747.257812 103.03936 16028.779297 111.043922 35161.121094 113.071152 110339.609375 114.054871 33882.195312 115.038773 10151.602539 115.086998 37742.875 116.070251 23464.0 117.054626 15867.901367 125.07077 39137.820312 127.038986 53013.433594 127.08651 68676.0 128.070663 41607.980469 129.054886 60528.222656 132.913742 8024.254395 139.086426 13299.517578 142.086868 12123.99707 145.049316 23325.865234 146.081039 14998.40625 155.081329 15655.646484 159.076111 147686.640625 162.998688 8027.786133 164.091461 155099.875 171.07608 273089.59375 182.086288 16892.125 182.102005 280905.53125 185.091568 31683.28125 190.070389 8947.495117 201.08606 15610.194336 207.111923 14584.424805 209.091202 9673.364258 216.122284 40521.597656 223.107788 11427.838867 234.133499 68277.429688 241.118423 18356.179688 251.102539 12801.412109 259.128235 378581.90625 260.112122 20999.451172 261.143921 112778.734375 262.127686 26309.789062 269.112061 18630.416016 277.108124 16776.433594 277.138916 523310.21875 279.154388 197471.359375 280.138672 142628.265625 287.124176 62769.113281 297.165283 143619.546875 305.133759 569776.375 306.119751 38641.835938 323.064789 49387.144531 323.082794 35769.25 323.144196 6773593.0 323.222656 41983.765625 323.292847 11628.646484 340.084717 11886.790039 340.170807 1487059.375 344.154175 29155.814453 347.145233 16255.569336 441.205872 19114.791016 442.188141 11615.260742 449.177307 15919.362305 459.217743 73452.898438 485.196838 1891379.5 502.223328 1296264.25 512.836182 8405.736328 END IONS BEGIN IONS TITLE=CCMSLIB00016344967 PEPMASS=464.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=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)CNCC(O)c1ccccc1 INCHI=InChI=1S/C20H33NO11/c22-8-13(26)19(32-20-18(30)17(29)16(28)14(9-23)31-20)15(27)12(25)7-21-6-11(24)10-4-2-1-3-5-10/h1-5,11-30H,6-9H2/t11?,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1 INCHIAUX=ZMHGSKIQQILIPC-YAADMAJFSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344967 SCANS=1940 51.578892 37896.953125 56.496132 2743.006592 61.02916 7580.394531 69.033981 10567.665039 73.028816 8968.817383 81.034012 3484.956299 83.049667 3687.765869 85.028938 23080.576172 90.976891 12067.464844 91.039398 25897.728516 92.548492 10444.479492 92.554977 9381.452148 97.028969 19441.458984 99.044189 6420.04248 104.992599 45973.699219 105.070396 16456.076172 109.47506 3200.6875 110.060242 4682.856445 111.0439 8129.922363 115.038643 4957.213867 117.054893 6627.513672 120.080727 45573.808594 127.038643 9155.913086 128.070816 5864.513184 129.054382 8757.514648 130.064972 5809.124512 132.003113 299161.59375 132.0112 3548.227051 132.013626 2679.703613 132.080627 48773.613281 133.006393 13649.207031 134.09642 96050.6875 144.080276 8287.972656 145.049866 4312.253906 146.081009 8898.108398 146.096649 3704.962402 162.091141 8848.574219 164.091721 26129.224609 174.014023 5531.508789 174.826263 3458.52002 192.024017 1178709.75 192.101074 4440.03418 193.027924 51512.003906 220.74585 2969.097168 220.992691 3804.714111 226.044754 133940.171875 226.06723 5601.051758 227.014404 5307.046875 227.047943 205354.515625 230.117401 5726.419922 248.026642 4748.00293 248.127457 7467.716309 249.029343 11592.53125 259.984192 2175.121826 260.011353 91624.085938 266.138031 68344.914062 284.148651 543635.625 302.15921 478539.53125 326.161804 7339.034668 327.998291 76587.570312 335.059387 4176.559082 336.060333 22632.78125 356.035889 3515.872803 358.759125 3268.298096 378.065155 3395.785645 396.035034 4618.455078 396.083069 34446.621094 418.064056 8531.288086 428.193115 4127.77002 446.200684 20941.546875 464.211884 680466.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016344968 PEPMASS=486.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=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)CNCC(O)c1ccccc1 INCHI=InChI=1S/C20H33NO11/c22-8-13(26)19(32-20-18(30)17(29)16(28)14(9-23)31-20)15(27)12(25)7-21-6-11(24)10-4-2-1-3-5-10/h1-5,11-30H,6-9H2/t11?,12-,13+,14+,15+,16-,17-,18+,19+,20-/m0/s1 INCHIAUX=ZMHGSKIQQILIPC-YAADMAJFSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344968 SCANS=1941 54.018501 7143.381836 54.0214 67596.90625 71.525482 2307.344971 81.576637 2378.007568 90.976891 3551.874512 92.547928 3606.483643 92.553352 8371.913086 104.992538 9624.029297 117.658897 3368.13916 121.546371 6201.004395 132.003113 81550.703125 174.013397 6374.606445 187.05748 6915.398438 192.010483 3434.275635 192.024048 250936.5625 197.530975 3098.154785 226.044601 57114.089844 241.0159 13830.239258 246.073853 3010.662109 250.70639 3214.367676 283.026062 5230.404785 299.839813 2841.343262 301.037598 35390.085938 306.131104 8532.082031 324.102142 6130.66748 324.141083 110171.773438 335.096313 5664.213379 339.092407 4267.976074 343.049011 6209.558594 349.109772 91980.492188 349.152679 4502.157715 361.058411 61173.902344 401.542023 2992.043457 427.429382 3349.103516 440.076935 3619.713623 486.193634 1283271.25 486.339111 10414.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016344969 PEPMASS=468.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[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 INCHI=InChI=1S/C14H30NO14P/c16-4-7(19)13(9(20)6(18)3-15-1-2-27-30(24,25)26)29-14-12(23)11(22)10(21)8(5-17)28-14/h6-23H,1-5H2,(H2,24,25,26)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1 INCHIAUX=CNHCLFJKHFIRDS-ZBELOFFLSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344969 SCANS=1942 52.01606 12071.154297 53.834969 2297.609619 61.029079 2824.914551 66.372917 2357.107666 67.743317 2655.102051 69.033951 2461.736572 85.02874 7837.647949 86.060677 3284.320801 91.039223 8354.094727 92.55088 6013.450684 96.949333 2434.110352 106.088303 2830.604248 110.377197 2474.376221 111.044029 3411.569092 124.937592 8794.556641 127.038712 4283.431641 142.026321 3983.349609 145.713089 3186.615234 154.026184 3370.328613 154.085373 3006.03418 185.990021 50081.070312 187.0746 2775.979004 190.107224 35298.550781 195.233246 3351.727051 207.972076 4387.155273 208.117615 448990.0625 250.129089 3499.243896 267.963837 2696.766602 284.303802 2858.518066 288.083557 4810.306641 306.094086 720663.3125 319.242676 3442.588623 327.006256 7920.105469 336.874115 3303.368652 337.252655 5501.523926 370.168823 13328.113281 397.310211 21370.882812 415.319031 11293.522461 468.146637 229569.609375 468.215729 4628.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016344970 PEPMASS=490.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[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 INCHI=InChI=1S/C14H30NO14P/c16-4-7(19)13(9(20)6(18)3-15-1-2-27-30(24,25)26)29-14-12(23)11(22)10(21)8(5-17)28-14/h6-23H,1-5H2,(H2,24,25,26)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1 INCHIAUX=CNHCLFJKHFIRDS-ZBELOFFLSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344970 SCANS=1943 51.073608 2147.140869 54.45639 3045.880127 54.45866 10900.136719 60.366249 2930.756348 61.6399 2357.331055 61.96973 2286.630615 64.533348 2409.358887 65.438652 2680.056885 83.800278 3141.816895 86.897163 2975.882568 92.550232 3975.257324 111.328041 2525.160156 113.120491 2961.643555 149.523727 2774.459473 164.930099 9476.003906 185.989639 6012.025391 207.971878 14189.748047 208.117569 23359.886719 230.099075 20386.035156 248.111282 3684.687744 285.91452 6701.657715 287.937927 12475.986328 328.076111 9952.555664 335.094055 37588.664062 348.991455 10277.013672 349.110077 5985.500488 392.099213 4761.370605 392.113007 3818.927979 392.151855 210190.125 410.162903 16110.405273 472.118408 3421.906494 490.129028 220047.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016344971 PEPMASS=512.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[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 INCHI=InChI=1S/C15H30NO16P/c17-2-7(20)13(32-15-12(24)11(23)10(22)8(3-18)31-15)9(21)6(19)1-16-5(14(25)26)4-30-33(27,28)29/h5-13,15-24H,1-4H2,(H,25,26)(H2,27,28,29)/t5-,6-,7+,8+,9+,10-,11-,12+,13+,15-/m0/s1 INCHIAUX=IZJDSNVAUKJYHG-CUORAAGWSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344971 SCANS=1944 53.1171 2157.556396 56.134411 2148.181396 56.903801 3091.57373 64.474602 2344.960205 66.156982 2360.21582 85.028816 5238.073242 88.039917 15252.024414 91.039459 5635.445801 92.549927 3611.018555 97.028877 3225.101318 100.03949 10695.487305 102.055023 4032.00293 111.044006 6435.057617 129.054382 8877.189453 134.059616 3767.65332 169.563171 2834.810303 179.68457 2927.901611 188.091553 3718.558838 198.075531 4550.689941 206.101532 11224.198242 216.085815 3871.51709 223.248245 2752.58667 234.096741 33826.375 252.107239 437577.5625 261.579987 3510.963135 304.079559 5873.340332 350.083862 441777.46875 414.160217 4162.101074 512.06842 4183.062988 512.136902 39407.671875 523.924744 3477.753662 END IONS BEGIN IONS TITLE=CCMSLIB00016344972 PEPMASS=526.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[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)C(=O)O INCHI=InChI=1S/C16H32NO16P/c1-5(33-34(28,29)30)9(15(26)27)17-2-6(20)10(22)14(7(21)3-18)32-16-13(25)12(24)11(23)8(4-19)31-16/h5-14,16-25H,2-4H2,1H3,(H,26,27)(H2,28,29,30)/t5-,6+,7-,8-,9+,10-,11+,12+,13-,14-,16+/m1/s1 INCHIAUX=IFRXFTSSTUBFTR-YRAGONTRSA-N PUBMED=lactose_Amine_batch3_P3_D11.mzML:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344972 SCANS=1945 51.117031 2780.388428 52.32729 3154.088135 53.867321 2892.977295 56.050362 6006.338867 58.458469 3028.192871 58.461079 11585.333984 61.029171 11943.104492 66.529617 6128.324219 68.050346 5078.686035 69.033943 13552.368164 70.065773 7625.575684 73.0289 8067.705078 74.060432 7915.931641 81.033783 9122.866211 83.049339 12514.69043 85.028816 26247.0625 86.056168 3360.220947 86.060593 39414.324219 87.044647 6818.640625 88.039543 8431.436523 91.039124 25790.126953 92.552147 8126.023926 97.028923 21187.154297 97.288063 3088.424072 98.060158 15077.699219 99.044113 11674.44043 100.07579 4927.875 102.055237 71506.046875 103.038933 5261.067871 104.071053 3958.393555 110.060051 4855.301758 111.044594 24679.175781 114.055183 51583.339844 115.039177 5964.428223 116.070747 27614.816406 117.054993 4722.784668 124.07505 5893.113281 126.055481 3613.754883 127.038483 7618.181152 128.070633 7459.224121 129.054459 34097.285156 132.065231 26060.072266 133.048492 4141.562988 142.086166 4534.385742 144.064865 26098.488281 145.04892 5422.60791 148.075226 14465.55957 150.091202 3523.648926 156.065018 12569.87793 158.081192 6482.104004 160.095871 4661.255859 164.090942 18328.134766 166.085861 12498.711914 168.065781 3685.377441 170.080551 6820.311523 174.075775 15401.945312 176.091614 11333.915039 184.096466 21876.634766 194.081497 7799.996582 202.1073 93407.007812 212.03125 4309.49707 212.092178 19596.349609 220.117569 265284.90625 220.139389 7132.585938 222.098099 5035.871582 222.132874 26119.326172 230.10318 22293.367188 230.121826 3594.958496 238.127975 5538.761719 240.6521 3721.477539 248.11264 129844.71875 261.344452 4369.655762 266.048096 5995.23584 266.063629 22694.84375 266.123016 3271890.5 266.168732 16257.064453 266.182556 20972.835938 318.095276 4879.885254 364.005737 14864.993164 364.099609 1962844.25 428.175842 122443.296875 526.152466 211890.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344973 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19(21)22/h18,20H,3-17H2,1-2H3,(H,21,22) INCHIAUX=NDHKAEBPGBKCIO-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344973 SCANS=1946 57.070839 1329953.0 57.07341 72593.289062 58.066002 1426666.75 61.599861 65735.929688 67.073593 169404.734375 69.476967 64986.144531 71.086258 1649092.75 78.574448 218011.953125 78.578506 91600.679688 85.097267 96507.703125 85.101761 1225630.0 89.037064 80142.929688 90.05545 2884515.75 99.921219 75329.242188 109.599228 74364.109375 153.375366 85846.84375 268.23938 538393.625 268.251953 395359.625 268.2995 83246448.0 268.347229 537702.3125 268.35907 568755.125 268.376038 199674.25 314.207062 293533.59375 314.228668 719936.0625 314.244324 502790.625 314.30484 103574200.0 314.365692 566389.1875 314.380646 741940.9375 314.402313 245279.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344974 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C19H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19(21)22/h18,20H,3-17H2,1-2H3,(H,21,22) INCHIAUX=NDHKAEBPGBKCIO-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344974 SCANS=1947 57.070869 851219.75 58.066021 633553.4375 67.073883 109770.046875 71.086304 922856.5 72.482536 42156.648438 72.486053 36992.363281 74.562538 34963.242188 75.589592 35950.351562 78.574677 105996.742188 80.381981 36439.503906 85.101807 735387.9375 87.924698 42014.082031 90.055542 1612290.0 90.060318 25361.539062 90.061188 40314.085938 92.551163 216866.59375 110.055641 41023.21875 128.957779 42920.359375 208.510956 47744.480469 266.184662 45256.0625 268.239502 294314.6875 268.252167 191671.0625 268.299622 44558500.0 268.347443 274776.84375 268.359467 316599.75 268.37619 92003.421875 293.201385 45419.539062 311.622437 43953.410156 314.228577 431916.25 314.244415 255909.671875 314.304962 57833324.0 314.365662 355409.21875 314.380798 419004.625 314.402161 111700.085938 314.423584 80414.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016344975 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(21(27)28)17-16-19-26-22(23)24/h20,25H,2-19H2,1H3,(H,27,28)(H4,23,24,26) INCHIAUX=DTIJCHUZRMLXSI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344975 SCANS=1948 60.056499 1744136.75 61.139851 75827.539062 62.435951 58860.152344 62.587372 59020.03125 70.065933 2514742.0 71.086143 67530.71875 72.081581 605627.5 79.543251 61763.214844 84.081268 151269.6875 90.658813 66556.359375 92.549019 212725.3125 97.076462 352713.40625 98.060089 290073.15625 99.840263 107259.273438 112.07962 98931.125 112.087242 2357284.0 113.071114 241642.671875 114.094749 177642.953125 114.102829 3949144.25 116.07093 1271539.125 117.6791 72479.6875 130.097473 2740254.25 140.081772 150973.015625 148.640076 71443.78125 158.092285 4754349.0 158.105759 162606.59375 158.111572 97367.546875 172.982849 75666.101562 235.399429 85154.101562 242.284103 270138.46875 254.284424 197217.21875 294.315186 7892637.0 296.330841 10352345.0 296.366211 110242.023438 321.328888 103833.429688 322.308502 76114.179688 336.336884 123518.359375 337.930664 71070.507812 338.353455 132985.828125 339.338013 378865.15625 340.320587 20627738.0 340.404114 134353.734375 353.365509 356026.78125 355.380127 705307.4375 381.358887 810781.375 382.342804 830855.5625 399.261475 232035.4375 399.368988 34428396.0 399.478851 264362.34375 407.552429 77449.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016344976 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(21(27)28)17-16-19-26-22(23)24/h20,25H,2-19H2,1H3,(H,27,28)(H4,23,24,26) INCHIAUX=DTIJCHUZRMLXSI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344976 SCANS=1949 59.947578 67885.757812 60.056469 2083496.625 70.065903 2842925.75 72.081558 745318.6875 81.900002 81057.8125 82.723122 82515.289062 84.081238 216340.0 85.078072 90827.632812 86.78038 77552.539062 88.075737 79685.953125 92.549347 241509.890625 92.555267 167359.515625 94.829361 93992.453125 96.505539 95666.648438 97.076523 575825.25 98.059853 328472.375 99.840187 176153.984375 103.120049 80198.484375 112.079727 145233.421875 112.087212 2766851.75 113.070923 387957.90625 114.094788 182703.75 114.102821 4519482.5 116.070778 1658826.75 130.087982 141148.1875 130.097458 3023637.0 136.21402 101847.78125 140.080109 98607.289062 153.101334 83546.289062 158.092255 5871841.5 158.112427 130017.632812 225.616837 104297.171875 242.283371 346753.0 254.283646 3195370.25 294.315033 10018186.0 294.349213 152624.328125 295.319183 123278.859375 296.33075 13548189.0 322.311096 140463.25 327.357361 88053.226562 336.337463 112540.765625 338.352051 136449.328125 339.335449 556744.5 340.320465 25320122.0 341.32373 368416.34375 343.791962 90211.0 353.36322 496956.5 355.378784 992391.875 381.358337 1034814.75 382.342834 875558.8125 399.260864 219388.140625 399.3685 43632176.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344977 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-22(24)26-19-16-17-20(23)21(27)28/h20H,2-19,23H2,1H3,(H,27,28)(H3,24,25,26) INCHIAUX=YOJWZOAAUGKZFM-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344977 SCANS=1950 60.056499 1744136.75 61.139851 75827.539062 62.435951 58860.152344 62.587372 59020.03125 70.065933 2514742.0 71.086143 67530.71875 72.081581 605627.5 79.543251 61763.214844 84.081268 151269.6875 90.658813 66556.359375 92.549019 212725.3125 97.076462 352713.40625 98.060089 290073.15625 99.840263 107259.273438 112.07962 98931.125 112.087242 2357284.0 113.071114 241642.671875 114.094749 177642.953125 114.102829 3949144.25 116.07093 1271539.125 117.6791 72479.6875 130.097473 2740254.25 140.081772 150973.015625 148.640076 71443.78125 158.092285 4754349.0 158.105759 162606.59375 158.111572 97367.546875 172.982849 75666.101562 235.399429 85154.101562 242.284103 270138.46875 254.284424 197217.21875 294.315186 7892637.0 296.330841 10352345.0 296.366211 110242.023438 321.328888 103833.429688 322.308502 76114.179688 336.336884 123518.359375 337.930664 71070.507812 338.353455 132985.828125 339.338013 378865.15625 340.320587 20627738.0 340.404114 134353.734375 353.365509 356026.78125 355.380127 705307.4375 381.358887 810781.375 382.342804 830855.5625 399.261475 232035.4375 399.368988 34428396.0 399.478851 264362.34375 407.552429 77449.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016344978 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-22(24)26-19-16-17-20(23)21(27)28/h20H,2-19,23H2,1H3,(H,27,28)(H3,24,25,26) INCHIAUX=YOJWZOAAUGKZFM-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344978 SCANS=1951 59.947578 67885.757812 60.056469 2083496.625 70.065903 2842925.75 72.081558 745318.6875 81.900002 81057.8125 82.723122 82515.289062 84.081238 216340.0 85.078072 90827.632812 86.78038 77552.539062 88.075737 79685.953125 92.549347 241509.890625 92.555267 167359.515625 94.829361 93992.453125 96.505539 95666.648438 97.076523 575825.25 98.059853 328472.375 99.840187 176153.984375 103.120049 80198.484375 112.079727 145233.421875 112.087212 2766851.75 113.070923 387957.90625 114.094788 182703.75 114.102821 4519482.5 116.070778 1658826.75 130.087982 141148.1875 130.097458 3023637.0 136.21402 101847.78125 140.080109 98607.289062 153.101334 83546.289062 158.092255 5871841.5 158.112427 130017.632812 225.616837 104297.171875 242.283371 346753.0 254.283646 3195370.25 294.315033 10018186.0 294.349213 152624.328125 295.319183 123278.859375 296.33075 13548189.0 322.311096 140463.25 327.357361 88053.226562 336.337463 112540.765625 338.352051 136449.328125 339.335449 556744.5 340.320465 25320122.0 341.32373 368416.34375 343.791962 90211.0 353.36322 496956.5 355.378784 992391.875 381.358337 1034814.75 382.342834 875558.8125 399.260864 219388.140625 399.3685 43632176.0 END IONS BEGIN IONS TITLE=CCMSLIB00016344979 PEPMASS=357.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18(20(24)25)17-19(21)23/h18,22H,2-17H2,1H3,(H2,21,23)(H,24,25) INCHIAUX=WBGWKYHOLKSFIZ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344979 SCANS=1952 54.810242 66382.804688 55.539509 56906.851562 57.06871 68101.148438 57.0709 623781.375 57.409611 66040.90625 60.042301 112977.929688 60.045231 1907094.0 69.53875 64738.238281 70.06588 243217.5625 71.086319 814035.1875 74.024384 365895.5625 83.086197 182704.03125 85.101784 917998.5625 86.966301 69465.328125 87.055977 130740.460938 88.02874 104295.757812 88.039871 19791992.0 89.326111 103455.914062 91.46814 83156.867188 92.551353 362282.03125 97.101807 176254.890625 99.11731 134063.78125 101.071449 231342.96875 113.132683 118152.1875 116.03463 173173.40625 116.070953 650387.8125 133.060913 178877.15625 161.69957 76266.445312 214.454208 92880.835938 242.284409 316094.6875 252.267685 493934.78125 268.299988 197855.21875 294.278748 429536.34375 294.315186 670479.125 298.273621 32702476.0 298.343292 182810.109375 311.305176 10086615.0 312.289093 118193.429688 339.336731 564837.6875 340.283691 5328768.5 340.321228 1682616.875 357.218689 273410.4375 357.236755 197277.34375 357.310577 45508112.0 357.343842 1542563.375 357.40329 337726.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344980 PEPMASS=358.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18(20(24)25)17-19(22)23/h18,21H,2-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=PUAPWVOKZQMJGL-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344980 SCANS=1953 56.050289 10567.016602 57.070889 170326.109375 58.07402 16509.796875 60.045269 272827.0 61.048409 19921.574219 63.171371 4725.293945 69.070641 21712.060547 69.115547 3870.12085 70.030144 3475.731934 70.062469 5564.748047 70.065933 80120.953125 71.069092 16278.522461 71.086327 255927.09375 72.081078 4769.489746 72.089569 25937.84375 74.024429 132282.515625 74.060638 17458.005859 74.567177 4743.566406 76.039917 15605.297852 83.085861 27859.423828 84.045021 39126.097656 84.08139 10444.648438 84.089569 5372.285156 85.101807 231151.46875 85.10569 3412.755127 86.097038 34866.050781 86.104851 24021.515625 87.026672 5179.756348 87.055893 16435.830078 87.100273 18980.626953 88.039909 2980187.5 88.044319 40610.238281 88.051208 22155.796875 88.057854 7210.969238 88.076302 28094.371094 89.036942 38344.175781 89.043114 264542.875 89.572273 9882.539062 89.57695 9012.058594 90.037727 6459.845215 92.55069 6167.693848 92.555923 4276.051758 95.085907 5608.170898 97.101624 23279.837891 98.060623 9468.991211 98.104767 4641.599121 99.117531 25202.4375 100.112427 11410.017578 100.12014 4212.601562 100.221626 4900.357422 101.071564 14708.525391 101.116089 6637.538086 102.055389 143390.734375 102.074547 7796.565918 102.091698 39990.949219 104.054153 4848.327637 106.048912 7242.991699 111.11731 10132.583984 113.132927 13545.970703 116.034439 148998.203125 116.052902 13865.821289 116.0709 167983.484375 117.074364 21385.863281 127.148422 5347.714355 129.10202 6316.89209 130.050354 8474.936523 130.069199 6372.656738 130.086227 58032.855469 133.061081 12752.693359 134.028885 7238.412598 134.044769 191417.28125 134.055069 7258.562988 134.0811 29501.394531 155.179703 6288.173828 169.195557 6852.978516 170.198166 6432.024414 213.240372 5700.853027 215.302643 5093.392578 225.258987 5572.030273 240.269211 14326.722656 242.283798 14458.579102 243.287338 35546.8125 243.309708 5132.053711 251.699799 4530.904297 252.268967 35782.816406 253.272034 30419.291016 254.284927 17535.896484 266.283264 7283.874512 268.301331 12643.12207 269.302948 23881.970703 270.277405 6819.976074 271.24585 19297.646484 280.299347 39149.664062 293.194794 5452.10498 294.282288 10657.46582 294.31723 18325.634766 295.251709 7290.786133 295.283936 34930.292969 295.320465 148120.5 296.295959 9244.854492 296.328308 5834.430176 298.207397 19512.726562 298.221497 34158.433594 298.242737 40212.722656 298.274292 2113308.25 298.311035 262750.46875 299.210663 19136.158203 299.224609 30741.068359 299.245789 18618.888672 299.2771 2010108.75 300.291351 15186.22168 308.292847 7416.678711 310.239929 4540.995117 310.346619 158312.3125 311.307587 40265.277344 311.351746 104114.65625 311.382599 6607.484863 312.216583 18076.621094 312.291992 1224788.375 312.317993 188246.671875 312.351288 888945.5625 313.294373 9644.026367 314.305206 56265.039062 330.302155 30450.46875 340.321075 295288.71875 341.243378 7627.082031 341.251892 5269.702637 341.289246 351895.15625 341.32666 264373.5625 358.123169 6388.78418 358.179443 21497.978516 358.206696 58177.269531 358.225677 86062.203125 358.300171 3909371.5 358.361237 256932.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016344981 PEPMASS=358.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18(20(24)25)17-19(22)23/h18,21H,2-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=PUAPWVOKZQMJGL-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:4552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344981 SCANS=1954 57.070709 5541.690918 58.270241 1952.802002 60.045071 7869.742188 63.953831 1886.538086 70.065826 11031.762695 71.069221 4330.609863 71.08638 12223.927734 74.024239 5362.375 83.08593 4069.959473 84.044617 2553.750977 85.101913 12815.748047 86.305389 2391.987305 88.039864 107019.265625 92.550331 11194.939453 94.928368 2279.585938 95.085876 5456.773926 98.984451 3037.824707 102.055351 12089.511719 104.744843 2273.320557 105.07093 2065.64502 107.085732 2848.662842 109.101334 3550.319824 116.034332 5092.364746 116.071007 19468.996094 117.074516 5938.329102 121.101692 2412.553223 123.117088 3669.581787 134.034973 2345.593506 134.044388 11024.713867 134.704437 2126.686768 167.143784 2507.476318 237.256638 2301.312012 243.286789 4146.177246 248.243744 2753.452393 250.997879 2840.244385 266.257324 2544.157959 268.504913 2457.498047 295.318573 16923.474609 298.273712 154134.765625 299.275665 4173.670898 305.210052 4080.29248 312.289093 136771.453125 340.293915 5128.863281 340.338806 11955.618164 341.285461 4737.746582 341.324066 40733.890625 358.294403 454029.9375 358.359894 35407.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016344982 PEPMASS=358.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-18(20(24)25)17-19(22)23/h18,21H,2-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=PUAPWVOKZQMJGL-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344982 SCANS=1955 51.043331 39276.546875 57.070869 903697.0 60.04232 53084.605469 60.04525 834685.375 69.070549 40702.613281 70.065819 132036.125 71.086288 1205700.375 74.024406 573221.375 83.086243 73300.304688 84.04512 232616.390625 85.101807 983776.625 85.105904 20617.552734 88.028732 61167.953125 88.039902 11406271.0 89.043121 86462.789062 89.433868 44286.679688 89.571968 72407.09375 92.550323 174288.96875 92.722549 36392.539062 97.101532 117918.4375 99.117073 132991.515625 102.049019 76242.148438 102.055367 1090192.875 111.116386 49615.265625 113.132637 104666.164062 116.03447 938102.0 116.070862 189791.875 117.07444 67955.007812 127.14827 59998.0 134.044861 1569824.5 141.16333 56057.554688 162.333282 34987.347656 185.714005 38596.535156 243.287216 80613.679688 252.267258 246496.484375 294.278229 41617.558594 295.318878 392162.09375 298.273712 14771032.0 298.342407 92229.53125 299.276825 700910.4375 312.213837 75745.914062 312.289032 12311086.0 340.342773 248703.921875 341.287445 107302.507812 341.324341 750754.3125 351.068298 44946.691406 355.03949 44965.863281 358.201111 232648.75 358.294464 39670604.0 358.344879 89269.867188 358.368835 116191.914062 358.387878 241408.8125 361.593262 49019.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016344983 PEPMASS=372.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19(21(25)26)16-17-20(23)24/h19,22H,2-18H2,1H3,(H,23,24)(H,25,26) INCHIAUX=ZEGPKOUXKGKNMP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344983 SCANS=1956 54.817928 2497.293457 56.050449 3434.13623 57.070629 11805.741211 57.072861 2116.670166 70.065727 7090.161133 71.086273 18356.982422 82.230042 2532.531494 84.045052 104361.929688 84.076309 6100.606934 84.081413 167440.5625 84.088921 4271.003418 85.028992 7836.491699 85.04863 14052.998047 85.065887 2952.364746 85.084732 47273.371094 85.101799 18917.537109 86.09684 2633.222412 88.039726 14516.571289 92.552017 9297.592773 98.060478 99163.664062 99.063766 10813.710938 102.055389 29537.023438 106.231712 2754.43457 107.829117 3053.912354 112.076202 3666.59375 116.070801 11481.267578 117.074593 2467.148926 130.049957 428129.0625 130.086334 143628.34375 131.044373 5663.075684 131.053375 86370.914062 131.089767 58190.1875 148.060471 11197.995117 155.094803 2882.750977 208.950226 2826.758545 224.678055 3043.069824 242.284103 26154.382812 243.287369 32887.25 255.994461 2822.537842 257.304169 11511.192383 280.300323 9318.389648 281.302948 4119.268066 295.319489 7190.951172 308.259033 5156.483887 308.295013 66864.953125 308.33078 13707.108398 309.298218 147446.46875 309.334778 209816.390625 309.387238 3603.301514 312.257385 3209.938965 312.290161 22576.943359 313.293549 21674.574219 325.322357 3737.505615 326.302948 328061.90625 327.306885 6706.241699 327.34433 49321.839844 336.29007 4076.456055 336.344177 3965.909668 341.324402 3813.094238 354.300323 51583.808594 354.35553 35034.140625 355.30307 285585.375 355.341003 336241.03125 372.315247 864441.375 372.36792 443348.25 END IONS BEGIN IONS TITLE=CCMSLIB00016344984 PEPMASS=371.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19(21(25)26)16-17-20(22)24/h19,23H,2-18H2,1H3,(H2,22,24)(H,25,26) INCHIAUX=LFKLSAGNSGUSQN-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344984 SCANS=1957 55.425838 21800.650391 56.050362 86838.46875 57.068901 19916.785156 57.070881 222631.6875 57.676239 22668.175781 60.498661 23887.421875 67.055107 33961.277344 68.758743 23842.3125 70.065903 127631.75 71.086372 278791.5625 74.060883 40766.195312 77.081512 36811.027344 84.039597 31154.630859 84.044983 1449636.875 84.050194 44922.421875 84.070824 49193.300781 84.081383 7872134.0 85.0289 131608.65625 85.065201 105798.507812 85.101807 308839.21875 86.097031 128940.96875 88.039902 79894.445312 88.375603 26758.1875 88.582443 37994.28125 92.553421 29018.724609 94.242462 25136.185547 94.303177 24463.486328 95.04953 53410.917969 98.060463 1461036.625 98.096863 210344.265625 102.050217 27537.880859 102.055344 875699.3125 102.089607 24029.460938 112.039703 31177.486328 112.075981 300327.9375 113.059822 41652.511719 116.070686 123949.632812 130.029816 58887.015625 130.049896 8859339.0 130.086258 5804486.0 140.189835 35010.972656 141.485764 26061.458984 158.919708 33704.964844 199.169601 30100.275391 224.03862 30248.25 226.25322 40710.054688 242.283768 1028736.0 256.299194 338425.0625 280.298279 133891.390625 293.825165 27413.824219 294.314453 177871.0625 296.757874 33620.300781 308.293793 3495338.5 308.330231 10106074.0 308.403046 82439.9375 310.345001 95545.382812 311.30423 116187.859375 312.251404 56003.035156 312.289246 1540737.375 312.321838 31504.208984 325.320953 1564825.625 325.358002 139947.625 326.305359 108899.179688 326.340851 794381.6875 335.342285 150414.140625 336.324158 52862.480469 340.320496 175645.203125 353.30777 51897.34375 353.352142 1585299.125 354.297913 6281467.5 354.335571 16115724.0 354.405548 168276.109375 354.422485 119546.664062 371.324341 9455305.0 371.362701 12464897.0 371.438324 119714.445312 371.456573 112961.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016344985 PEPMASS=371.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19(21(25)26)16-17-20(22)24/h19,23H,2-18H2,1H3,(H2,22,24)(H,25,26) INCHIAUX=LFKLSAGNSGUSQN-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344985 SCANS=1958 56.050301 47909.566406 57.010078 28443.394531 57.070881 252177.921875 58.771568 27074.955078 66.314308 24645.777344 70.065804 125744.859375 71.086349 296762.59375 84.044998 2402905.25 84.050163 80087.28125 84.081551 299145.46875 85.028961 193175.03125 85.101822 283349.0625 86.060959 34425.019531 91.632423 30738.654297 92.551826 165964.890625 97.363823 34671.953125 98.060478 2575047.0 101.324226 30845.765625 102.055222 322501.53125 112.039543 33882.992188 130.029861 84188.960938 130.049911 14482926.0 130.08667 265241.3125 161.353424 31843.314453 166.13678 39402.410156 171.127594 32171.404297 225.209503 37479.765625 232.213531 36082.269531 242.283752 338644.9375 270.595306 35437.886719 271.773193 34616.785156 280.298859 221928.453125 308.294586 6259053.0 308.328888 424600.65625 308.355042 32195.689453 308.365936 41054.191406 312.289062 129084.148438 322.661224 32164.708984 325.320831 2370812.0 326.304932 134472.859375 326.341248 87024.875 353.350952 53624.0625 354.299683 11745366.0 354.333862 553063.4375 371.230011 94371.4375 371.326141 15583720.0 371.362732 640111.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016344986 PEPMASS=393.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19(21(25)26)16-17-20(22)24/h19,23H,2-18H2,1H3,(H2,22,24)(H,25,26) INCHIAUX=LFKLSAGNSGUSQN-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344986 SCANS=1959 50.699921 1949.48645 53.575539 2105.754639 57.960972 2103.444092 65.65345 2308.91748 86.45005 2670.692627 92.548592 4117.623047 92.553688 4663.312012 93.824074 2516.72583 97.37011 2646.456543 124.036957 71864.320312 128.563522 2476.533447 142.611801 2861.432617 152.031647 40815.378906 314.301453 2806.510254 331.308289 7094.008789 335.322571 5156.634766 347.305725 5244.211914 348.287109 5616.717773 348.337646 8006.647461 348.606598 3046.537354 349.344879 19421.007812 355.70163 3610.127441 375.297668 1199931.375 375.395935 9339.461914 376.281769 227996.734375 393.203003 4498.781738 393.307922 881376.0 393.415527 8328.74707 END IONS BEGIN IONS TITLE=CCMSLIB00016344987 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(20)21/h19H,2-17H2,1H3,(H,20,21) INCHIAUX=OCFPTDAAFAXKRD-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344987 SCANS=1960 51.476238 43377.660156 57.070808 1617952.375 63.32058 59281.25 71.086304 1804943.875 75.070908 107978.671875 76.035553 78696.585938 76.040024 3317482.0 76.044472 77164.632812 83.086281 67753.640625 85.096603 67105.671875 85.101784 1554215.875 85.18219 53877.148438 86.718063 57143.746094 92.547287 109073.257812 92.552673 270808.8125 100.277443 62327.410156 125.553093 54744.25 188.943451 76416.039062 254.283905 13460169.0 288.855621 72215.992188 300.139465 81084.960938 300.198303 149684.40625 300.218933 514743.75 300.23291 467892.71875 300.289368 64928092.0 300.347107 86898.28125 300.360809 401158.90625 300.4216 76459.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016344988 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18(20)21/h19H,2-17H2,1H3,(H,20,21) INCHIAUX=OCFPTDAAFAXKRD-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344988 SCANS=1961 54.373562 75130.9375 57.07082 1815825.25 57.79488 72685.867188 58.42923 74493.476562 58.624111 73036.023438 63.357941 67758.820312 65.483467 77104.195312 66.552116 79599.023438 69.897614 99582.3125 71.086258 2169869.5 75.071632 164752.71875 76.035606 98146.890625 76.040009 4030102.0 85.101761 1643574.625 92.548897 202204.484375 92.554626 217076.25 109.388634 96601.40625 120.367828 143883.46875 152.949005 92341.5625 191.309433 107626.570312 191.930267 100838.460938 233.219589 97123.953125 254.283981 14294567.0 300.218231 515895.46875 300.232452 364587.625 300.289337 70564576.0 300.345459 348008.84375 300.360565 517161.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016344989 PEPMASS=399.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H46N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21(26)25-22(20(2)3)23(27)28/h20,22,24H,4-19H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1 INCHIAUX=CLTVWPHHVGWZES-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344989 SCANS=1962 51.56678 60909.429688 53.403019 69279.101562 55.14323 74169.1875 57.071098 138951.890625 58.708569 88203.203125 60.05648 1040458.4375 63.569939 248160.109375 64.495506 78968.617188 69.070747 102949.4375 70.062477 113976.859375 70.065933 1343321.0 71.08625 123217.382812 72.081589 1124739.75 74.149696 89905.015625 74.315964 83470.101562 82.839104 91530.90625 83.08606 132427.40625 85.101753 178793.34375 92.550163 366010.03125 97.076569 125770.679688 97.101448 88590.078125 98.060364 132586.046875 99.837349 137258.09375 112.087242 1203285.375 112.112373 108954.28125 112.768692 73749.320312 113.070953 165339.609375 114.095734 166531.28125 114.102913 1995321.75 116.070763 732448.0625 118.086456 1609854.375 123.235268 86189.570312 127.366096 80665.984375 129.102142 547208.625 130.097412 1111085.625 137.059753 94125.65625 140.082123 90631.007812 158.092224 2636377.5 158.117462 332993.40625 173.832184 85269.179688 175.107819 198127.5625 242.285126 133993.9375 254.228699 573217.75 254.283859 88836472.0 254.326553 387953.21875 254.339645 617570.9375 294.281708 183439.375 294.315125 4632544.5 294.349945 130656.53125 295.316223 94800.578125 296.330811 5362762.0 296.356567 105742.046875 300.289886 155116.171875 338.353943 115580.890625 339.33667 223286.125 340.320496 11555456.0 341.324707 548348.375 353.352509 1026951.625 354.334412 196045.125 355.379303 394193.15625 381.360657 418157.5 382.343323 409246.0625 385.070099 93266.570312 399.358978 77677040.0 399.453949 112154.179688 399.470184 439818.3125 399.496002 151832.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016344990 PEPMASS=399.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C23H46N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-21(26)25-22(20(2)3)23(27)28/h20,22,24H,4-19H2,1-3H3,(H,25,26)(H,27,28)/t22-/m0/s1 INCHIAUX=CLTVWPHHVGWZES-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344990 SCANS=1963 53.424801 46274.78125 54.47216 48212.019531 55.055328 56863.542969 57.068802 53372.25 57.07111 114170.570312 57.863331 59534.753906 60.056301 132972.265625 62.385941 52365.328125 63.56987 145079.328125 70.065933 150476.203125 71.086357 119388.234375 72.077858 52757.914062 72.081528 840381.0625 83.085876 89013.492188 85.101761 64774.691406 92.551567 474485.0625 97.101646 53906.023438 99.837334 136629.65625 112.086906 153148.109375 114.102814 264367.03125 118.086403 1439918.375 129.102341 429674.71875 130.097244 182012.765625 142.9048 77111.28125 143.68985 75540.546875 158.092224 283325.78125 175.107025 183252.515625 254.228882 530694.1875 254.283905 78515784.0 254.327072 365774.53125 254.339676 510766.34375 259.610443 81687.828125 294.314728 683509.375 296.331116 733053.1875 300.288422 181373.625 340.320496 1613729.25 353.35144 1030888.6875 399.155396 77570.054688 399.248108 463010.84375 399.27359 283867.0 399.357849 68314296.0 399.467316 389246.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016344991 PEPMASS=380.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C22H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21(22(26)27)17-20-18-23-19-25-20/h18-19,21,24H,2-17H2,1H3,(H,23,25)(H,26,27) INCHIAUX=MZTLRKCKAMKKNV-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:4545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344991 SCANS=1964 51.699039 1887.96106 57.070511 2250.270996 58.75721 1959.218506 59.209148 2043.043457 64.243767 2066.227783 83.060966 41721.0 89.060188 21209.427734 91.462921 2559.130859 91.468979 2451.130127 92.548523 2524.144287 92.553864 3205.982666 93.046341 2308.323975 95.060753 12756.995117 103.869011 2340.755859 110.071609 14412.828125 124.086861 16042.03418 127.982323 2718.520996 133.085983 21676.376953 134.618073 2542.927246 144.640396 2478.803711 151.096481 4875.467773 195.122559 57319.265625 207.655518 2634.645752 240.269211 4016.178223 253.852127 2715.03833 334.238098 3991.739258 334.321045 507043.40625 336.337341 42414.707031 355.998627 2614.721436 362.319183 3900.81665 363.309723 4260.154785 380.285217 14236.645508 380.32663 466317.625 396.702789 3102.196777 END IONS BEGIN IONS TITLE=CCMSLIB00016344992 PEPMASS=380.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C22H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21(22(26)27)17-20-18-23-19-25-20/h18-19,21,24H,2-17H2,1H3,(H,23,25)(H,26,27) INCHIAUX=MZTLRKCKAMKKNV-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344992 SCANS=1965 50.573078 155272.828125 68.324478 150155.5625 75.489502 181475.703125 77.876297 173572.234375 82.053787 294908.21875 83.060997 24363482.0 83.06559 476737.6875 83.068268 208372.328125 83.578323 557345.8125 88.03978 341796.75 92.547379 338680.65625 92.553711 1310633.75 93.045128 251544.140625 95.054893 256672.109375 95.060661 7358947.5 95.079872 392084.8125 97.101723 220376.4375 109.063622 548856.375 109.597191 196013.375 110.071609 7192776.0 110.079193 295918.5 111.055618 267405.5625 111.419533 179600.578125 112.086937 445492.5 124.077888 422059.21875 124.087021 8879959.0 130.083588 180433.453125 139.050003 528426.1875 156.076324 420462.9375 240.268661 1415688.25 242.284637 1143036.0 252.26767 480136.40625 254.284607 2480797.5 317.295929 305799.375 334.214539 582587.8125 334.23764 2035439.875 334.254242 1398144.75 334.321167 268961344.0 334.387543 1766051.875 334.403992 1773053.75 334.428497 607213.0 336.336761 25652292.0 344.307068 270419.5625 362.315521 1734794.875 380.224487 1330335.5 380.248291 845820.625 380.326599 202594256.0 380.427399 1205477.5 END IONS BEGIN IONS TITLE=CCMSLIB00016344993 PEPMASS=380.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C22H41N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21(22(26)27)17-20-18-23-19-25-20/h18-19,21,24H,2-17H2,1H3,(H,23,25)(H,26,27) INCHIAUX=MZTLRKCKAMKKNV-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344993 SCANS=1966 50.74847 10386.369141 68.695541 10961.750977 75.111504 11699.036133 83.060997 1519342.875 83.068176 20745.498047 83.578331 38099.625 85.101227 13233.884766 88.039543 29980.041016 92.553871 19865.554688 93.045036 27276.876953 95.054916 22393.076172 95.060562 415655.5625 95.079681 26302.548828 109.063667 41064.671875 110.071587 377246.46875 111.055458 16712.800781 112.086708 15985.575195 124.087021 526923.8125 128.820847 11762.0625 139.049713 53930.78125 156.07666 33356.222656 240.268234 102829.171875 242.283798 55848.878906 252.268631 24538.685547 254.284531 135523.453125 296.332977 16908.15625 298.274139 22115.353516 317.295868 33815.570312 321.259674 18869.183594 334.238464 106714.359375 334.254272 98647.578125 334.321136 16535089.0 334.38739 102674.117188 334.404724 127012.484375 336.3367 1589940.25 344.304047 14145.499023 362.279358 13449.260742 362.315796 108202.3125 380.32663 11990227.0 380.42865 84875.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016344994 PEPMASS=342.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C20H39NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19-16-18-23-20(19)22/h19,21H,2-18H2,1H3/t19-/m0/s1 INCHIAUX=ONXDICKLBHKBDX-IBGZPJMESA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344994 SCANS=1967 56.048908 20430.669922 56.051781 38852.640625 56.516788 8644.357422 57.06937 23979.556641 57.072281 36094.0 57.1007 8152.238281 64.197929 8451.87207 65.85833 8131.714844 70.063507 22641.566406 70.06752 61640.429688 71.067177 17367.123047 71.070534 24575.363281 71.083633 27287.1875 71.087982 61005.835938 72.078697 40055.828125 72.083191 116887.351562 73.009071 12101.033203 73.012741 15258.40625 73.621338 8283.804688 78.571762 19756.789062 81.963142 15234.735352 84.08316 44766.625 85.086418 30637.583984 85.098022 19659.925781 85.103539 43237.929688 85.581993 13445.637695 86.098869 67051.179688 90.033401 62207.085938 90.039673 277473.875 92.551483 52425.953125 101.007927 44188.796875 104.047401 37048.007812 104.055199 192879.25 115.337997 10200.676758 116.072388 23452.990234 117.075989 22976.826172 118.034477 89936.8125 118.079948 18202.160156 118.088287 39101.890625 120.330383 10402.999023 121.720291 11176.500977 126.13047 11857.961914 234.818268 9767.864258 240.269348 21471.849609 268.298462 52209.066406 280.299713 562198.9375 282.314514 14872.855469 294.280731 18355.275391 294.28891 8514.904297 294.315491 555001.9375 294.349609 13452.974609 295.318604 372305.65625 296.255127 19209.744141 296.328156 6677756.5 301.292725 42853.523438 314.168732 16161.991211 314.210785 70373.289062 314.226624 58775.648438 314.287201 10321995.0 314.347504 42720.335938 314.363312 69511.578125 324.271423 121380.789062 342.19397 30359.980469 342.281982 3839042.75 342.328796 12285015.0 342.40094 52950.273438 342.416168 70745.265625 342.440216 28408.324219 354.473755 11653.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016344995 PEPMASS=342.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C20H39NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19-16-18-23-20(19)22/h19,21H,2-18H2,1H3/t19-/m0/s1 INCHIAUX=ONXDICKLBHKBDX-IBGZPJMESA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344995 SCANS=1968 50.521358 31518.484375 56.050449 476830.875 57.06868 48572.5 57.07098 296280.375 60.093449 28930.601562 61.662319 30814.443359 65.127838 39361.726562 65.893944 37460.289062 70.06588 109170.960938 71.086311 365200.5625 73.011383 225930.859375 78.570084 179305.453125 83.08593 64753.375 85.0112 38151.3125 85.101753 388167.84375 85.569221 82323.007812 87.027046 64913.84375 90.037727 3355823.25 92.550453 42890.832031 92.756371 36259.554688 97.101463 73648.476562 98.898277 33220.925781 100.021721 36366.320312 101.005966 553829.5625 102.103569 31937.419922 104.046051 67267.476562 104.053207 1989815.875 114.037514 82992.742188 116.052963 72171.109375 116.427353 33659.0625 118.032257 756601.375 118.040291 74573.0 122.082069 38180.828125 126.127632 140292.9375 142.214493 41367.0625 175.174133 41729.609375 240.269012 125185.515625 241.273392 53998.457031 242.284515 76363.851562 252.269669 67232.96875 268.298798 328505.125 280.299561 4904644.5 282.312347 54499.320312 299.464539 43033.613281 311.599304 55606.902344 314.189056 189449.578125 314.210999 578718.0 314.226471 523003.3125 314.287109 87945856.0 314.346191 411887.71875 314.363586 649515.125 314.385223 204373.671875 324.271088 1067354.0 342.195496 266459.28125 342.213287 221826.015625 342.282013 39147648.0 342.350952 175366.0 342.368744 285172.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016344996 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C22H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22(24)25)20(3)5-2/h20-21,23H,4-19H2,1-3H3,(H,24,25)/t20-,21-/m0/s1 INCHIAUX=QKDZHIKIRQLHND-SFTDATJTSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344996 SCANS=1969 52.969151 47734.695312 57.070621 155552.734375 65.799622 39077.625 67.256897 39761.921875 67.593079 46646.792969 69.070396 164916.75 71.086433 258249.421875 77.584862 121970.742188 85.101891 234328.75 86.091728 90129.414062 86.097008 1978516.375 89.086159 94697.5 92.548332 86841.554688 92.554314 131309.734375 100.075974 54303.941406 100.112442 721828.0625 104.052818 108061.328125 116.679771 54469.015625 118.233597 51227.578125 123.231621 56423.269531 132.101791 445545.375 133.058945 45890.597656 150.091934 59613.402344 151.959915 50059.863281 179.761887 42350.289062 182.749832 44688.566406 240.268692 105379.96875 242.283951 226349.515625 252.26741 82956.148438 254.282578 113692.59375 256.302612 49943.363281 268.299408 212859.3125 269.302948 142492.421875 282.316071 81649.5 294.31546 86357.007812 297.290955 401312.15625 310.228516 72973.914062 310.250641 156490.625 310.272034 450312.3125 310.286469 347274.5625 310.346375 64587588.0 310.405701 377715.8125 310.420868 456740.3125 310.442169 153200.796875 311.305206 383039.90625 315.308105 295420.875 323.707306 53642.066406 328.303253 554889.75 338.341217 104483.46875 356.226746 245167.78125 356.25943 239520.09375 356.351807 52436424.0 356.424896 278199.5 356.44339 381814.96875 356.46994 137620.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016344997 PEPMASS=371.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-24-20-17-15-18-21(23)22(25)26/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=SWSVVNFWETZCKH-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344997 SCANS=1970 53.873169 36438.652344 56.050369 74951.726562 57.070869 240485.640625 63.61129 44556.503906 64.009148 36036.945312 67.055023 78223.226562 70.065857 204996.734375 71.086319 253767.953125 77.081284 48916.941406 84.044884 537726.3125 84.048843 50984.210938 84.071159 82420.625 84.081383 14007042.0 84.091553 87190.429688 85.028839 90947.273438 85.065407 88281.273438 85.101837 240940.125 86.09713 270417.25 88.582512 64073.484375 92.551628 203891.96875 92.838837 74236.125 95.049797 79298.78125 96.081169 57278.535156 98.06044 540658.8125 98.096916 340340.78125 102.055328 373161.15625 112.07605 462196.59375 113.060066 126433.84375 115.395241 45919.171875 116.071274 103597.601562 130.049881 3872182.0 130.064941 57534.386719 130.078461 158261.09375 130.086273 10288597.0 133.596237 51911.804688 139.983658 53008.269531 168.755783 46936.066406 197.931396 46846.019531 226.252731 55523.105469 242.283813 1425815.0 246.671616 48967.753906 256.299805 302090.53125 280.301331 64899.535156 290.040985 45034.355469 294.314514 272837.65625 308.239349 61360.125 308.295074 1677198.5 308.330292 17527686.0 310.347626 249893.71875 312.289673 728705.4375 325.321075 654797.5625 325.358124 203048.375 326.340973 1651227.375 326.379608 86487.398438 335.341187 292561.46875 336.326508 93972.945312 340.320801 212746.84375 349.302368 58049.734375 353.308441 98923.039062 353.352234 2671961.0 354.220398 68424.375 354.299103 2688571.25 354.336395 29416454.0 371.325348 3797228.0 371.363831 27537582.0 371.441071 126137.21875 371.459961 206575.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016344998 PEPMASS=371.364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-24-20-17-15-18-21(23)22(25)26/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=SWSVVNFWETZCKH-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344998 SCANS=1971 57.070911 241616.046875 60.323818 16889.080078 62.297642 15720.035156 70.065842 68428.140625 71.082443 21066.419922 71.086273 347519.34375 72.899307 17314.568359 80.499367 20522.523438 84.044998 2608098.0 84.081329 246738.515625 85.028877 199774.734375 85.101753 248703.46875 86.060417 34456.894531 88.573181 22371.210938 92.547699 42838.773438 92.55394 62213.078125 92.829872 26990.865234 96.145012 17367.685547 98.060493 2571682.0 99.2043 19256.011719 102.049004 35045.875 102.055344 431341.09375 109.878227 20411.123047 112.039528 34618.351562 130.029587 106513.679688 130.049911 14893172.0 130.065445 86358.132812 130.070007 89897.523438 130.076172 42232.273438 130.086029 177396.015625 141.991852 18107.667969 172.096039 20343.894531 188.429428 19196.558594 242.283813 382972.625 247.824844 19452.142578 280.299835 267938.125 308.222351 30329.394531 308.294495 5920313.0 308.32843 325695.0625 308.354462 24368.509766 308.367371 36266.683594 312.289978 251683.953125 325.320801 2337102.25 326.304413 157828.21875 326.33847 33891.394531 353.352936 47453.675781 354.209045 83586.234375 354.225983 40755.6875 354.299713 11785427.0 354.333923 454430.0625 354.39151 79204.1875 371.228027 106499.171875 371.326202 18257388.0 371.362701 536242.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016344999 PEPMASS=371.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24-21(22(25)26)18-15-16-19-23/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=RZOVDOYFYGXAEU-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016344999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016344999 SCANS=1972 53.873169 36438.652344 56.050369 74951.726562 57.070869 240485.640625 63.61129 44556.503906 64.009148 36036.945312 67.055023 78223.226562 70.065857 204996.734375 71.086319 253767.953125 77.081284 48916.941406 84.044884 537726.3125 84.048843 50984.210938 84.071159 82420.625 84.081383 14007042.0 84.091553 87190.429688 85.028839 90947.273438 85.065407 88281.273438 85.101837 240940.125 86.09713 270417.25 88.582512 64073.484375 92.551628 203891.96875 92.838837 74236.125 95.049797 79298.78125 96.081169 57278.535156 98.06044 540658.8125 98.096916 340340.78125 102.055328 373161.15625 112.07605 462196.59375 113.060066 126433.84375 115.395241 45919.171875 116.071274 103597.601562 130.049881 3872182.0 130.064941 57534.386719 130.078461 158261.09375 130.086273 10288597.0 133.596237 51911.804688 139.983658 53008.269531 168.755783 46936.066406 197.931396 46846.019531 226.252731 55523.105469 242.283813 1425815.0 246.671616 48967.753906 256.299805 302090.53125 280.301331 64899.535156 290.040985 45034.355469 294.314514 272837.65625 308.239349 61360.125 308.295074 1677198.5 308.330292 17527686.0 310.347626 249893.71875 312.289673 728705.4375 325.321075 654797.5625 325.358124 203048.375 326.340973 1651227.375 326.379608 86487.398438 335.341187 292561.46875 336.326508 93972.945312 340.320801 212746.84375 349.302368 58049.734375 353.308441 98923.039062 353.352234 2671961.0 354.220398 68424.375 354.299103 2688571.25 354.336395 29416454.0 371.325348 3797228.0 371.363831 27537582.0 371.441071 126137.21875 371.459961 206575.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016345000 PEPMASS=371.364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-24-21(22(25)26)18-15-16-19-23/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=RZOVDOYFYGXAEU-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345000 SCANS=1973 57.070911 241616.046875 60.323818 16889.080078 62.297642 15720.035156 70.065842 68428.140625 71.082443 21066.419922 71.086273 347519.34375 72.899307 17314.568359 80.499367 20522.523438 84.044998 2608098.0 84.081329 246738.515625 85.028877 199774.734375 85.101753 248703.46875 86.060417 34456.894531 88.573181 22371.210938 92.547699 42838.773438 92.55394 62213.078125 92.829872 26990.865234 96.145012 17367.685547 98.060493 2571682.0 99.2043 19256.011719 102.049004 35045.875 102.055344 431341.09375 109.878227 20411.123047 112.039528 34618.351562 130.029587 106513.679688 130.049911 14893172.0 130.065445 86358.132812 130.070007 89897.523438 130.076172 42232.273438 130.086029 177396.015625 141.991852 18107.667969 172.096039 20343.894531 188.429428 19196.558594 242.283813 382972.625 247.824844 19452.142578 280.299835 267938.125 308.222351 30329.394531 308.294495 5920313.0 308.32843 325695.0625 308.354462 24368.509766 308.367371 36266.683594 312.289978 251683.953125 325.320801 2337102.25 326.304413 157828.21875 326.33847 33891.394531 353.352936 47453.675781 354.209045 83586.234375 354.225983 40755.6875 354.299713 11785427.0 354.333923 454430.0625 354.39151 79204.1875 371.228027 106499.171875 371.326202 18257388.0 371.362701 536242.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345001 PEPMASS=374.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C21H43NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(21(23)24)17-19-25-2/h20,22H,3-19H2,1-2H3,(H,23,24)/t20-/m0/s1 INCHIAUX=AOJAGGATNVKXTR-FQEVSTJZSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345001 SCANS=1974 56.050362 1613698.625 57.070881 1670166.125 57.073059 288018.90625 68.602348 267714.28125 71.08638 1503000.625 71.636276 248396.328125 73.011467 1487144.5 78.570213 470408.875 83.086304 299330.375 85.101761 1658327.25 90.037773 9610152.0 92.550201 2335434.5 93.575249 742079.0625 95.016769 296313.59375 100.021927 1127891.0 104.0532 6017663.5 116.052742 317710.96875 118.032219 2345447.25 132.047714 2123409.0 133.031769 949126.9375 139.581741 339125.21875 150.058334 1931599.375 169.202881 308789.75 218.439011 358751.625 242.283081 2629394.0 268.299286 1057617.125 269.561768 318607.25 280.27359 340461.84375 280.299561 16054577.0 300.758026 325231.125 314.21228 1520818.625 314.287109 219133536.0 324.27124 11540287.0 340.319946 1271851.5 342.281403 2782897.25 356.297089 1217482.0 374.208923 1836724.375 374.308197 330178816.0 374.462494 414929.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345002 PEPMASS=374.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C21H43NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20(21(23)24)17-19-25-2/h20,22H,3-19H2,1-2H3,(H,23,24)/t20-/m0/s1 INCHIAUX=AOJAGGATNVKXTR-FQEVSTJZSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345002 SCANS=1975 50.85141 9980.994141 56.050499 66938.453125 57.07093 64198.074219 61.01157 242095.734375 63.45126 8771.848633 70.065811 169034.546875 70.073982 19945.837891 71.08638 85219.804688 72.081558 11203.357422 74.060699 25866.484375 74.990547 18128.775391 75.026894 34718.902344 82.074417 15923.736328 85.029083 82990.445312 85.101761 57649.0625 87.026848 488923.75 88.039833 41167.320312 89.042343 21505.539062 90.888771 11562.111328 92.552132 99916.390625 93.574997 32551.216797 102.055382 114181.5 104.053146 350636.375 105.000679 52097.523438 105.037247 153895.390625 113.748482 10689.416016 115.021721 17373.009766 118.068748 34776.820312 132.999039 14185.265625 133.010574 65165.664062 133.014893 31478.171875 133.031769 8732719.0 133.048416 65208.152344 133.052429 57137.488281 148.178528 11090.422852 150.058289 192380.515625 172.847137 12076.603516 206.322052 16526.597656 242.283264 98074.148438 254.283737 35774.214844 266.283813 49673.550781 280.235168 52338.371094 280.250305 27275.896484 280.29953 6989498.5 280.36261 44181.605469 280.380951 15480.311523 298.270813 23199.730469 314.287323 118815.53125 326.305054 1486508.0 328.22049 48692.15625 328.302856 7679573.5 328.365448 45085.929688 328.383942 45643.917969 374.308258 17996640.0 374.406189 110990.46875 374.436432 50774.898438 374.489227 21217.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016345003 PEPMASS=357.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Hexadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-19-16-17-20(22)21(24)25/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=MPGDOJAAOPXQOE-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345003 SCANS=1976 57.070839 827511.875 57.073139 16601.777344 60.045261 2370493.0 60.047901 36923.195312 60.049721 36210.140625 69.070587 123639.179688 70.029442 27029.630859 70.065948 295854.46875 71.086304 1308210.375 71.089439 30724.759766 74.024406 521146.125 74.567398 51926.808594 76.039917 72767.054688 77.825279 24286.958984 83.086082 175836.296875 84.04493 50082.453125 84.08152 60450.558594 85.096588 58913.246094 85.101784 1278816.5 87.055946 221447.3125 88.022324 36696.261719 88.028618 142355.21875 88.039886 21208316.0 88.048653 88018.210938 88.051224 139517.125 88.054466 65441.777344 89.326492 46177.558594 92.551697 67395.695312 97.101677 195152.75 98.097076 32034.085938 99.117218 188246.3125 100.756973 21449.351562 101.07132 244723.96875 102.055847 34849.566406 111.117126 67001.882812 113.13269 132678.859375 114.542427 24245.128906 116.034416 332278.84375 116.070801 575569.1875 127.148331 78014.359375 130.049927 31724.113281 133.061035 153219.21875 135.849915 27600.820312 141.163742 67085.5625 153.541351 31250.300781 155.179398 85481.171875 169.195145 65864.140625 196.337921 31774.166016 225.257172 62871.542969 242.283966 313313.1875 252.268082 545829.5625 268.299774 357695.0 269.295227 55521.828125 294.2789 477272.25 294.315521 785087.25 296.255035 35267.734375 298.202911 163298.4375 298.21933 131110.65625 298.273712 26540090.0 298.343658 147348.890625 311.305206 8607686.0 312.291107 154087.734375 322.272095 30899.482422 329.307037 45384.1875 339.335846 390068.375 340.283966 4532806.5 340.321259 1244192.25 340.382019 22505.367188 357.192017 68554.578125 357.218536 243747.65625 357.236755 169253.078125 357.310638 34556716.0 357.384735 175756.8125 357.40332 248530.40625 357.42926 74295.0 381.309052 27066.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016345004 PEPMASS=357.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Hexadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-20(21(24)25)17-16-18-22/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=VNSWJSHHBZWMPM-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345004 SCANS=1977 57.070839 827511.875 57.073139 16601.777344 60.045261 2370493.0 60.047901 36923.195312 60.049721 36210.140625 69.070587 123639.179688 70.029442 27029.630859 70.065948 295854.46875 71.086304 1308210.375 71.089439 30724.759766 74.024406 521146.125 74.567398 51926.808594 76.039917 72767.054688 77.825279 24286.958984 83.086082 175836.296875 84.04493 50082.453125 84.08152 60450.558594 85.096588 58913.246094 85.101784 1278816.5 87.055946 221447.3125 88.022324 36696.261719 88.028618 142355.21875 88.039886 21208316.0 88.048653 88018.210938 88.051224 139517.125 88.054466 65441.777344 89.326492 46177.558594 92.551697 67395.695312 97.101677 195152.75 98.097076 32034.085938 99.117218 188246.3125 100.756973 21449.351562 101.07132 244723.96875 102.055847 34849.566406 111.117126 67001.882812 113.13269 132678.859375 114.542427 24245.128906 116.034416 332278.84375 116.070801 575569.1875 127.148331 78014.359375 130.049927 31724.113281 133.061035 153219.21875 135.849915 27600.820312 141.163742 67085.5625 153.541351 31250.300781 155.179398 85481.171875 169.195145 65864.140625 196.337921 31774.166016 225.257172 62871.542969 242.283966 313313.1875 252.268082 545829.5625 268.299774 357695.0 269.295227 55521.828125 294.2789 477272.25 294.315521 785087.25 296.255035 35267.734375 298.202911 163298.4375 298.21933 131110.65625 298.273712 26540090.0 298.343658 147348.890625 311.305206 8607686.0 312.291107 154087.734375 322.272095 30899.482422 329.307037 45384.1875 339.335846 390068.375 340.283966 4532806.5 340.321259 1244192.25 340.382019 22505.367188 357.192017 68554.578125 357.218536 243747.65625 357.236755 169253.078125 357.310638 34556716.0 357.384735 175756.8125 357.40332 248530.40625 357.42926 74295.0 381.309052 27066.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016345005 PEPMASS=390.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-24(25(27)28)22-23-19-16-15-17-20-23/h15-17,19-20,24,26H,2-14,18,21-22H2,1H3,(H,27,28) INCHIAUX=CYPYFCUAOURFPK-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345005 SCANS=1978 52.879551 5413.726074 53.242222 6684.439453 53.627609 5037.523438 56.712559 6834.242188 57.070938 56332.675781 57.98238 5640.878906 59.627079 5964.634277 60.04517 8329.384766 66.228287 6427.696777 71.086319 75737.765625 75.455833 6116.294922 79.055168 6917.584961 85.101822 62322.277344 86.080917 18572.158203 88.039909 79314.40625 90.030563 6321.813477 91.05468 14027.185547 92.551651 32117.974609 93.070457 13438.796875 97.581886 23233.625 100.052147 6400.092773 103.054497 114116.515625 103.061012 6744.558105 104.717178 6221.114746 105.070221 119100.867188 107.049408 64120.058594 109.03582 6472.155762 109.076599 10009.016602 111.075371 7823.495605 117.069839 11768.188477 120.080948 1500083.625 131.049225 229776.140625 133.032166 8173.754395 133.064774 9285.338867 134.09639 527424.625 135.02739 38243.4375 149.027161 8350.107422 149.059616 76262.3125 160.425552 7718.54834 162.091385 27427.734375 166.086136 207573.609375 166.100494 11076.799805 240.268036 8174.612793 242.284027 74120.398438 252.267197 9120.669922 254.283859 29176.566406 256.298767 8928.987305 280.299438 38699.511719 284.330322 8442.662109 286.337463 8112.840332 298.273773 106463.578125 326.304504 33721.492188 330.304169 11172.769531 334.32074 16030.03418 344.219757 20542.828125 344.243988 62276.777344 344.261536 54080.828125 344.33078 9136496.0 344.398224 36180.550781 344.418732 60781.128906 345.335632 7765.155762 372.327209 40431.855469 390.201691 23382.859375 390.231079 66059.867188 390.251892 51028.027344 390.336182 10179174.0 390.418854 43233.351562 390.441864 71524.570312 390.530792 10795.918945 398.747925 7998.194824 END IONS BEGIN IONS TITLE=CCMSLIB00016345006 PEPMASS=390.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-26-24(25(27)28)22-23-19-16-15-17-20-23/h15-17,19-20,24,26H,2-14,18,21-22H2,1H3,(H,27,28) INCHIAUX=CYPYFCUAOURFPK-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345006 SCANS=1979 56.713058 2466.157959 57.070042 13333.833008 62.460651 2625.713135 62.499241 2505.856934 65.339272 2479.959229 71.08551 14984.606445 82.746643 2652.067383 85.100922 14104.785156 86.080429 4126.632812 88.038979 43425.132812 92.549652 9670.081055 97.581329 3726.374023 103.054657 27371.587891 105.070351 24872.441406 107.04953 14173.106445 120.080978 325372.6875 120.088898 12447.501953 120.093117 7808.507324 131.049149 55003.054688 133.031174 5382.212891 134.096405 114695.140625 149.02562 8183.10791 149.058868 13122.157227 162.057098 3564.103027 162.090378 5902.696777 166.086121 44974.234375 210.323868 3357.161865 234.613312 3055.486084 242.283295 9499.305664 254.283646 4079.355469 280.299683 32439.027344 298.240692 5884.70459 298.273651 81009.476562 314.283936 3664.575928 326.305695 36790.613281 330.245605 5217.620605 330.301788 4069.154297 344.243378 12052.96875 344.330811 2068221.625 344.398041 11770.37793 344.417694 12026.176758 360.29187 7377.191406 372.326996 12226.288086 390.230133 14172.478516 390.336517 2339934.0 390.420135 9837.633789 390.441742 15388.672852 END IONS BEGIN IONS TITLE=CCMSLIB00016345007 PEPMASS=340.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24/h20H,2-19H2,1H3,(H,23,24) INCHIAUX=LNZXVHVGGIYANQ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345007 SCANS=1980 57.070961 1097680.875 65.184181 458616.0 70.065964 14857123.0 71.08622 1795826.875 73.57756 1000183.0625 79.017159 453970.5625 84.076279 427944.5 84.081383 15130384.0 85.032944 430897.3125 85.078163 2024586.875 85.082642 571416.0 85.101624 1299351.625 88.438263 409701.40625 89.056 421494.65625 92.549431 1681661.0 103.058693 552224.6875 116.070801 9050717.0 196.779465 461605.96875 294.187866 721134.8125 294.227051 1592771.0 294.246124 3875293.75 294.260468 3120577.0 294.315216 554158528.0 294.370361 3135823.5 294.383698 3925147.0 294.404236 1217116.25 333.537567 557820.375 340.161346 886479.9375 340.211151 2496438.25 340.234344 8408428.0 340.252441 5362668.5 340.320648 1090785280.0 340.389374 6271142.5 340.406036 8518900.0 340.431763 2482547.0 340.454742 1504417.375 340.501617 962723.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345008 PEPMASS=340.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24/h20H,2-19H2,1H3,(H,23,24) INCHIAUX=LNZXVHVGGIYANQ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345008 SCANS=1981 52.302849 87554.09375 57.070839 203281.515625 66.612442 99192.6875 70.062576 172913.625 70.06591 2208401.0 71.086197 305004.96875 73.141571 109709.953125 73.577621 204649.21875 84.076851 172888.421875 84.081413 2048377.5 85.078461 275526.78125 85.101707 181134.453125 92.551277 622782.0 116.070877 1421932.75 141.583054 106345.335938 231.156723 126324.945312 235.824707 128652.40625 236.745361 111683.125 292.207275 129867.773438 294.246735 594271.875 294.315186 82775096.0 294.370331 408584.03125 294.384003 625831.5625 337.284882 145239.28125 337.320679 165528.125 340.210693 336865.21875 340.234711 1354657.125 340.252228 931765.1875 340.320618 174410704.0 340.388947 1119399.75 340.406006 1267312.875 340.430389 392048.5 340.454193 243133.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016345009 PEPMASS=362.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C21H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20(22)21(23)24/h20H,2-19H2,1H3,(H,23,24) INCHIAUX=LNZXVHVGGIYANQ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345009 SCANS=1982 51.47525 1812.939087 51.862659 1888.614014 60.765419 2428.991699 80.215782 2301.457275 90.574501 5873.499023 92.549103 14376.799805 92.555618 7172.348633 138.57666 2651.246826 139.95282 3205.44043 247.770584 2485.284424 268.907501 2736.461182 294.314911 27278.013672 295.975372 3160.356445 316.297302 11109.19043 334.307648 55248.625 362.208038 13654.885742 362.227234 7677.228027 362.302429 1827480.25 362.395721 11635.995117 END IONS BEGIN IONS TITLE=CCMSLIB00016345010 PEPMASS=330.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(17-21)19(22)23/h18,20-21H,2-17H2,1H3,(H,22,23) INCHIAUX=ZCSDJBGYBFJRIF-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345010 SCANS=1983 53.275871 11111.275391 55.055092 14532.304688 56.050152 50544.007812 56.05262 13429.379883 57.070839 239249.53125 60.045269 436711.90625 63.69352 10521.84668 69.070671 14856.998047 70.029411 17707.904297 70.065903 157855.625 71.072472 13012.769531 71.086304 286346.9375 74.060806 281431.875 79.015793 10554.275391 82.573433 27340.939453 83.060707 38059.902344 83.086037 31242.205078 84.0448 24332.208984 84.081177 45370.097656 85.101768 233985.78125 86.096817 18647.958984 88.039886 341516.34375 92.548462 12882.685547 95.060997 17773.472656 97.101227 17054.628906 102.037498 15828.15918 102.055328 63775.554688 102.091904 60462.492188 106.043091 28172.164062 106.050217 623263.375 118.086594 14237.118164 121.349586 12419.705078 124.08712 138713.453125 128.372498 12869.62793 130.086151 222516.96875 179.392456 14161.040039 191.492554 13246.723633 221.83165 14204.78125 240.270401 17534.728516 252.268326 74629.40625 266.284027 356188.59375 270.222015 20535.40625 284.212189 329819.03125 284.294434 5566923.5 284.358704 37083.199219 286.226471 34795.488281 294.278503 25707.216797 298.222137 17444.111328 298.273834 112029.9375 300.289062 19305.421875 312.289185 1655175.125 330.21701 495579.15625 330.299774 14028899.0 330.365082 78547.375 330.381805 110925.710938 330.404663 38585.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016345011 PEPMASS=330.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(17-21)19(22)23/h18,20-21H,2-17H2,1H3,(H,22,23) INCHIAUX=ZCSDJBGYBFJRIF-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345011 SCANS=1984 56.050259 81475.171875 57.070862 432432.96875 60.045261 968135.0625 60.42123 39037.054688 66.814018 35176.070312 70.065819 292936.9375 71.085991 580650.625 72.333717 38329.746094 74.056602 44279.992188 74.06073 674488.125 74.095993 44179.273438 82.573479 85847.296875 84.044868 63519.261719 85.101837 511488.5 88.039864 875430.8125 92.550652 352911.0 102.055038 176504.671875 106.043228 90959.5625 106.050217 1665700.875 111.597031 41294.113281 124.086983 54625.324219 124.295738 61331.8125 177.338547 50145.226562 266.283844 866084.75 284.211212 255793.28125 284.294403 14964129.0 284.358795 110621.335938 286.226501 57674.28125 312.289154 4850238.5 330.192902 39810.210938 330.216919 648572.75 330.299774 46130316.0 330.364929 274551.59375 330.381348 361216.09375 330.428009 72554.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016345012 PEPMASS=352.281 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C19H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(17-21)19(22)23/h18,20-21H,2-17H2,1H3,(H,22,23) INCHIAUX=ZCSDJBGYBFJRIF-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345012 SCANS=1985 52.745522 1702.078857 58.229851 1868.778931 60.560032 2035.72644 68.840027 1840.495117 82.065613 5100.87793 87.55204 2214.50708 92.549683 7357.235352 128.07074 6821.765625 129.637634 2160.497803 131.965378 2309.287598 132.839966 2571.436523 206.08371 3872.133301 226.252823 2578.289062 246.989395 3166.998779 294.276733 3675.411377 304.261139 9064.458984 306.289978 29809.476562 308.304108 3746.442139 322.270508 6742.061523 324.323975 2935.550781 334.269928 8385.84082 352.198242 7904.324219 352.281677 273615.0 352.321838 60914.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016345013 PEPMASS=344.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18(2)22)20(23)24/h18-19,21-22H,3-17H2,1-2H3,(H,23,24) INCHIAUX=SNPMVBWAYVYSIM-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345013 SCANS=1986 52.756802 29216.244141 55.055389 37064.1875 56.049648 289339.03125 57.070049 444610.71875 57.073029 74080.8125 57.273392 34238.472656 58.06538 42997.742188 63.162689 36473.53125 63.740849 33663.570312 69.070084 47466.199219 70.065063 126077.351562 71.085487 626084.9375 72.080627 129130.117188 74.059914 1183183.375 74.064491 101547.84375 83.085297 52110.632812 84.080322 38544.792969 85.101768 737509.4375 86.076233 50154.441406 88.075394 174994.03125 92.032738 153325.078125 92.550537 228113.9375 98.059769 106722.875 99.116493 61957.226562 102.036743 49860.0 102.055367 1559656.625 102.061447 69693.132812 106.048599 51571.300781 116.070793 907027.875 120.027206 46566.167969 120.065689 667002.25 142.81871 36010.316406 143.362274 40301.6875 144.100876 126186.320312 240.26976 69414.382812 266.282349 59268.851562 280.27597 51096.566406 280.29953 2552907.5 280.33078 84167.859375 282.311584 201827.34375 284.293793 91706.304688 292.297485 51842.207031 296.329681 195033.953125 297.334686 124810.929688 298.242737 54285.144531 298.309723 11042201.0 298.33728 1046325.0625 300.289337 679408.625 308.29422 1129140.125 312.290314 114196.632812 314.287354 164624.15625 315.289734 198258.859375 316.284821 5180132.0 326.306519 9036427.0 344.280762 1563724.75 344.315247 33477410.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345014 PEPMASS=344.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18(2)22)20(23)24/h18-19,21-22H,3-17H2,1-2H3,(H,23,24) INCHIAUX=SNPMVBWAYVYSIM-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345014 SCANS=1987 53.80904 6620.430664 56.05035 70916.703125 57.025742 6538.273926 57.07077 122608.085938 57.52734 6777.523438 58.06583 18367.779297 65.151787 6959.157227 70.065804 21755.550781 71.086281 144593.828125 72.081207 27577.787109 74.056633 8330.37207 74.060753 267730.75 83.086067 11528.550781 84.044769 13897.553711 84.081352 20447.345703 85.101784 123585.523438 86.077309 15489.417969 88.039742 7803.43457 88.076233 47582.480469 92.55233 59852.566406 97.101334 19654.228516 98.060211 27350.705078 102.055313 321893.40625 102.062248 10746.005859 112.11219 10797.084961 116.070793 197772.359375 119.54393 9062.587891 120.065697 134279.578125 122.592621 7894.092285 126.127571 8819.297852 149.668106 8449.55957 157.70723 7883.787598 220.565048 8010.148926 240.268707 10074.438477 280.299438 533656.25 280.330292 23132.839844 282.315155 45522.261719 298.309906 2644366.5 300.289368 167682.6875 303.299347 18814.685547 308.293854 247856.90625 316.283508 71785.140625 326.304901 2158811.5 344.227936 51357.558594 344.248077 47161.585938 344.315277 7238404.5 344.385529 30004.582031 344.402161 47284.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016345015 PEPMASS=366.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18(2)22)20(23)24/h18-19,21-22H,3-17H2,1-2H3,(H,23,24) INCHIAUX=SNPMVBWAYVYSIM-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345015 SCANS=1988 56.03117 1549.371704 60.248749 1850.073975 65.165482 2077.553467 67.374123 2093.252686 67.527107 1847.921387 78.629021 2151.259521 83.060654 4204.522461 84.915031 2001.967773 92.548141 3811.137695 92.553337 7268.162598 111.055122 2553.263916 114.912697 2177.934082 120.684319 2246.844238 128.796768 2598.80127 155.622192 2361.780762 207.14064 2309.276123 276.26535 2621.251221 280.239075 2241.062256 294.276672 5674.142578 304.26062 33524.46875 320.305695 67331.0625 322.269775 18974.380859 322.309875 11611.693359 333.314209 2882.611572 348.288879 15867.408203 348.327026 2440.31543 353.704193 2241.751465 366.299683 179147.78125 386.37323 2894.556885 END IONS BEGIN IONS TITLE=CCMSLIB00016345016 PEPMASS=429.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C27H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-26(27(30)31)21-23-22-29-25-19-16-15-18-24(23)25/h15-16,18-19,22,26,28-29H,2-14,17,20-21H2,1H3,(H,30,31) INCHIAUX=VMOOUOIIUFSNDJ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345016 SCANS=1989 57.307411 2183.209229 60.04525 6141.999512 62.524689 2686.978516 66.297119 2476.700439 66.629501 2631.124268 71.086456 4628.956055 88.039886 66888.0625 91.70401 2420.176758 92.554916 3218.560547 93.800659 2377.075684 109.334518 2689.111328 114.102966 8549.926758 117.057426 3993.612061 118.065498 4126.11377 128.542511 2667.118896 129.921707 2397.668701 130.065704 3381.880615 132.08078 544549.1875 144.08078 31783.324219 146.050232 3571.932129 146.059937 146269.015625 158.092636 5787.450195 168.068008 3354.508789 170.059784 9422.149414 188.070465 419584.8125 188.127563 9666.024414 242.282761 14651.481445 274.939911 2602.049805 287.707581 2825.762451 298.273651 134767.734375 306.278656 9755.59082 308.294128 5337.841797 308.330444 6458.582031 326.303528 4577.967773 326.341766 4816.017578 352.28421 17908.902344 354.335693 9767.996094 383.340668 21417.980469 411.332153 38108.003906 429.345734 260683.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016345017 PEPMASS=429.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C27H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-26(27(30)31)21-23-22-29-25-19-16-15-18-24(23)25/h15-16,18-19,22,26,28-29H,2-14,17,20-21H2,1H3,(H,30,31) INCHIAUX=VMOOUOIIUFSNDJ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345017 SCANS=1990 50.635349 23415.287109 52.18861 25610.355469 56.749149 30370.841797 57.07066 95639.648438 58.862461 24869.689453 60.042599 29157.580078 60.04525 258120.28125 64.054932 28413.197266 71.086273 154740.203125 74.024132 94083.882812 84.081161 49696.65625 85.101669 107345.71875 88.039871 3076191.0 88.044479 32957.910156 88.047729 47772.976562 92.551224 146993.8125 97.101639 28167.796875 99.997772 24903.830078 115.054283 56311.472656 117.057243 117887.859375 117.07003 36677.34375 118.065308 429161.28125 130.065323 93182.632812 132.060165 141668.8125 132.064148 108589.171875 132.080765 22784032.0 132.096725 126171.046875 132.10144 186599.375 142.065399 75554.34375 142.122437 192552.09375 143.07283 47849.128906 144.044067 57697.40625 144.080673 1240232.25 144.092178 50033.785156 146.059937 6410033.0 160.075974 81774.65625 165.537094 33676.492188 170.05986 380512.21875 170.117584 80148.820312 188.035355 110157.648438 188.043594 82710.710938 188.070419 16761618.0 188.105331 104911.976562 188.126114 224898.5625 242.283813 559494.0 252.270355 48518.082031 294.316803 34510.203125 298.27356 4866583.5 300.291321 59350.058594 308.330322 175682.0 310.346191 50107.273438 326.343353 53224.5625 340.32019 65272.925781 354.335541 268713.4375 383.341156 685214.3125 429.347321 9009639.0 429.401031 509610.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016345018 PEPMASS=429.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C27H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-28-26(27(30)31)21-23-22-29-25-19-16-15-18-24(23)25/h15-16,18-19,22,26,28-29H,2-14,17,20-21H2,1H3,(H,30,31) INCHIAUX=VMOOUOIIUFSNDJ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345018 SCANS=1991 54.477341 54887.953125 57.07082 483542.71875 58.93948 51058.386719 60.045189 1093380.25 69.070488 75497.351562 71.08625 635150.6875 74.0243 331152.09375 76.040207 62107.882812 78.40419 62891.070312 83.086243 128035.210938 85.101761 650390.8125 85.459976 64318.726562 88.039841 13147339.0 91.055344 127283.585938 92.548798 185592.03125 92.555077 129955.03125 97.101547 140197.78125 99.116829 79073.296875 101.426064 55555.191406 105.070503 111910.976562 107.334267 84912.71875 115.054832 268873.09375 117.05732 606145.9375 117.070107 89168.789062 118.057793 59005.644531 118.065247 2008036.75 124.379494 68241.289062 130.065521 374793.34375 130.073624 61166.949219 132.042236 109791.023438 132.054291 239854.921875 132.060165 706616.25 132.064346 690752.1875 132.08075 94768592.0 132.097488 375487.09375 132.101562 703291.0 132.107422 180463.6875 132.113266 122509.507812 142.06543 349877.5 143.063339 61921.335938 143.072388 302667.65625 144.044586 203436.78125 144.07193 90046.421875 144.080673 5462005.0 146.036179 164003.234375 146.059891 26663946.0 159.092224 72082.125 160.075287 376996.96875 170.059814 1737188.375 186.883148 63496.019531 188.035278 495702.78125 188.043579 473475.03125 188.057205 1158648.375 188.070389 68415192.0 188.105774 423791.8125 242.283829 2313947.75 252.26825 204566.515625 298.273529 18892808.0 300.288544 186235.453125 383.341522 2798880.25 403.018616 85248.59375 426.83017 72787.398438 429.346985 30157810.0 429.4664 178720.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016345019 PEPMASS=406.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-24(25(28)29)21-22-16-18-23(27)19-17-22/h16-19,24,26-27H,2-15,20-21H2,1H3,(H,28,29) INCHIAUX=NJCBYAREWFSPAB-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345019 SCANS=1992 57.070641 14825.387695 71.086227 19269.986328 77.802933 2563.52124 84.325722 3124.388672 85.101723 17188.605469 88.040123 3584.965576 90.079979 3701.723633 90.085182 2889.768066 91.05484 9093.899414 92.553238 12364.118164 95.049477 12298.262695 101.580849 4365.769531 103.054237 3241.332275 104.72052 3115.854248 107.049309 3880.945557 109.064568 3347.088867 119.049316 169166.515625 119.055901 2615.260254 121.064987 71392.039062 123.044167 265905.6875 130.236206 3359.893799 135.068344 3030.486572 136.075607 174412.59375 137.060089 4664.908691 147.043945 258367.6875 150.091339 69022.546875 165.054535 520172.5 178.08638 12472.120117 181.073822 4736.783203 182.080719 19568.496094 240.269089 3098.045654 242.283813 356777.03125 254.283768 5128.813477 280.300568 3286.077393 298.271301 6726.239746 308.156647 4145.974609 335.32431 3441.199463 348.336334 28273.072266 360.233704 10519.727539 360.3255 1786560.25 388.32132 16157.617188 404.34436 61056.773438 406.220825 16246.826172 406.330994 2891953.5 406.417633 11290.625977 406.443451 20329.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016345020 PEPMASS=406.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-24(25(28)29)21-22-16-18-23(27)19-17-22/h16-19,24,26-27H,2-15,20-21H2,1H3,(H,28,29) INCHIAUX=NJCBYAREWFSPAB-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345020 SCANS=1993 57.07077 273406.78125 64.46656 32872.703125 71.086143 256965.0625 78.976593 36809.015625 85.1017 226648.921875 88.039642 80582.601562 90.079193 50225.800781 91.054832 160581.328125 92.551361 217543.4375 93.070297 38760.421875 95.049561 171708.328125 101.580688 65590.484375 103.054779 67857.578125 107.049347 55297.753906 108.227219 37690.96875 119.040627 91817.875 119.049316 2214137.5 119.056229 33997.097656 121.064819 961915.0 123.044151 3792230.75 133.064468 61639.269531 133.903763 39100.449219 136.075607 2182908.75 137.059311 76171.203125 147.0439 3486949.0 150.091278 854081.625 165.054504 5803467.0 178.086502 110716.703125 182.080872 294905.75 187.240555 39777.472656 223.254608 39300.054688 240.268814 45940.429688 242.283813 4040554.0 254.284119 68566.476562 298.272858 57502.976562 335.826782 42506.296875 355.840912 49110.21875 360.233704 116080.234375 360.325531 23160098.0 372.326233 50350.140625 388.322113 134011.71875 406.219025 174555.859375 406.331116 27582578.0 406.417053 144536.75 406.443481 176271.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016345021 PEPMASS=428.313 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-26-24(25(28)29)21-22-16-18-23(27)19-17-22/h16-19,24,26-27H,2-15,20-21H2,1H3,(H,28,29) INCHIAUX=NJCBYAREWFSPAB-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch1_P1_C2.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345021 SCANS=1994 52.22485 1996.558472 54.40089 2030.96582 60.168659 1877.166382 61.098499 2078.830078 70.065651 7293.67041 84.080933 2890.48877 92.44593 2923.998779 112.086853 3505.456055 130.086212 12399.881836 131.090378 2901.915771 144.08139 4211.128418 168.081528 4298.892578 169.083557 4603.948242 172.10791 65164.460938 173.111496 27425.816406 175.097565 9956.131836 186.148911 6429.145996 187.151642 5712.324707 188.07016 4104.516113 267.192322 2579.337891 295.319153 3085.408203 300.288757 9754.321289 341.326141 13743.984375 351.287537 4642.032227 355.318756 8127.891602 365.303192 5496.988281 369.354797 42352.757812 410.419739 2744.182373 411.307983 48934.675781 428.31311 325405.0 428.398041 48472.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016345022 PEPMASS=238.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C10H24NO3P/c1-2-3-4-5-6-7-8-11-9-10-15(12,13)14/h11H,2-10H2,1H3,(H2,12,13,14) INCHIAUX=VRGNLPIREPAZET-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345022 SCANS=1995 50.974739 3020.122559 51.24398 2846.735352 55.395088 3341.022461 58.065899 7153.847168 63.889511 3343.733643 83.060883 7929.11377 92.552773 19959.248047 95.060944 7863.631836 97.005577 18873.144531 109.00518 9781.496094 109.025948 14548.061523 109.406197 3337.135742 112.631187 4196.906738 112.843964 3625.204102 117.07016 30649.1875 123.359879 4871.621582 126.023087 4555.799316 126.031403 24771.441406 132.101852 7086.910156 140.037842 5331.287109 142.159058 17461.992188 155.974701 4536.025391 156.174484 60071.894531 173.984604 5356.933105 191.971741 4329.731934 238.157272 359763.96875 238.178741 19820.746094 238.227325 297509.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345023 PEPMASS=238.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C10H24NO3P/c1-2-3-4-5-6-7-8-11-9-10-15(12,13)14/h11H,2-10H2,1H3,(H2,12,13,14) INCHIAUX=VRGNLPIREPAZET-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345023 SCANS=1996 51.68832 8799.545898 58.065891 10587.804688 59.538738 16152.398438 71.26181 9844.229492 73.59201 10696.723633 83.061111 27428.642578 88.560982 10684.74707 92.551018 54601.832031 94.006142 10454.642578 95.060768 29094.816406 97.005379 309889.0 107.509361 11660.587891 108.021347 15461.811523 109.005234 93551.578125 109.026192 11942.683594 109.348824 10518.349609 117.070122 25940.671875 124.086937 13849.657227 126.031509 455460.9375 142.158951 329380.21875 156.17421 99284.867188 176.066132 57951.417969 192.114426 15254.946289 199.083969 54624.492188 200.597549 15731.668945 220.145645 50450.925781 220.181152 94429.640625 238.156372 5904879.0 238.184296 52239.375 238.195053 78566.171875 238.226379 424547.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016345024 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H25NO2/c1-2-3-4-5-6-10-13-17-15(16(18)19)14-11-8-7-9-12-14/h7-9,11-12,15,17H,2-6,10,13H2,1H3,(H,18,19) INCHIAUX=JBEMUQAUINVHIK-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345024 SCANS=1997 52.272449 90945.757812 54.546768 93934.804688 57.070751 215430.046875 64.897781 93101.117188 67.581047 94818.601562 71.086197 349775.75 76.475067 92473.242188 77.043877 96501.921875 79.054901 1298944.0 85.545914 109010.695312 87.38398 94820.507812 91.054848 131725.71875 92.549026 202187.6875 92.55484 170561.859375 95.049622 239192.296875 106.065437 766802.1875 107.049477 5075697.5 107.055527 86236.523438 120.080963 246589.234375 122.845802 103430.054688 123.044006 186152.75 128.143509 793804.375 130.148819 169286.6875 130.159042 9327639.0 130.169037 246097.828125 131.049362 307288.84375 135.044006 26244274.0 137.059616 165560.734375 142.158905 171745.390625 143.947647 97039.820312 145.064957 326657.21875 147.597336 104181.382812 149.059647 4548233.5 151.075272 221343.96875 152.070908 310797.09375 153.05423 186772.96875 159.101364 99871.96875 163.075043 2271516.25 177.092239 244869.46875 218.190155 23621168.0 243.938324 125075.929688 247.169006 3237505.25 264.195526 43569352.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345025 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H25NO2/c1-2-3-4-5-6-10-13-17-15(16(18)19)14-11-8-7-9-12-14/h7-9,11-12,15,17H,2-6,10,13H2,1H3,(H,18,19) INCHIAUX=JBEMUQAUINVHIK-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345025 SCANS=1998 57.07077 4552.990723 58.525539 3464.962646 59.851688 3654.281982 62.451031 3228.655273 71.086197 4308.967773 72.768181 3560.287842 79.05484 10848.93457 86.015137 7926.371582 90.977158 7929.611816 92.550301 14927.228516 106.065422 10701.0 107.04332 5810.318848 107.049423 56967.457031 117.070091 6780.981934 121.065567 4223.15625 123.044296 10846.323242 128.143906 8818.618164 130.159088 84791.804688 131.048798 26562.455078 135.043976 223921.75 137.059479 10886.408203 143.976852 4007.898926 145.064362 24099.623047 149.047012 5308.890625 149.059647 351009.6875 149.071945 10726.604492 151.075439 11059.149414 157.19957 5476.237305 159.080551 10289.501953 160.393982 3800.077148 163.075119 161514.0625 172.750824 3763.062256 177.090561 19938.472656 218.168945 8604.074219 218.190079 198684.734375 221.544418 4000.092529 247.1689 219912.875 264.195465 739781.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345026 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H25NO2/c1-2-3-4-5-6-10-13-17-15(16(18)19)14-11-8-7-9-12-14/h7-9,11-12,15,17H,2-6,10,13H2,1H3,(H,18,19) INCHIAUX=JBEMUQAUINVHIK-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345026 SCANS=1999 54.546928 12954.207031 57.070751 70760.453125 62.1418 8498.34668 66.047913 21418.121094 69.070717 10752.849609 70.815613 9251.398438 71.086212 89353.34375 77.039551 17661.300781 79.050247 9571.123047 79.054878 318043.6875 79.470154 8563.706055 91.054764 37605.148438 92.549423 45168.03125 92.555603 18057.304688 95.049713 81537.242188 103.05426 18175.748047 106.065392 220316.40625 107.049461 1287316.0 115.233124 8755.634766 120.081207 61059.417969 121.064774 12758.763672 123.044182 36765.316406 125.059929 8886.120117 128.143433 223931.328125 130.159058 2394193.25 131.049194 82722.96875 135.022781 46520.464844 135.027115 42822.78125 135.044022 6528467.5 135.061172 32293.166016 135.065323 40186.992188 137.059875 51138.214844 142.159119 205634.609375 145.064728 117205.703125 149.059662 1636952.125 149.504623 11565.318359 151.062866 33144.007812 151.075516 85661.59375 152.070618 99269.0 153.054672 41358.816406 159.08078 36880.109375 163.075211 707608.875 165.088928 10052.12793 173.095566 14498.303711 176.069443 11759.543945 177.091019 80163.257812 191.106033 23476.082031 218.147018 39202.589844 218.19017 5972707.0 225.214691 17842.046875 229.158508 12873.90625 246.184509 11264.759766 247.169006 1082273.125 264.120758 28290.707031 264.137451 75645.4375 264.149017 72397.421875 264.195557 10357228.0 264.24234 49701.476562 264.254089 69345.492188 264.271149 20212.478516 268.108459 10289.325195 END IONS BEGIN IONS TITLE=CCMSLIB00016345027 PEPMASS=339.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C17H26N2O5/c1-2-3-4-5-6-7-10-18-14(17(21)22)11-13-8-9-16(20)15(12-13)19(23)24/h8-9,12,14,18,20H,2-7,10-11H2,1H3,(H,21,22)/t14-/m0/s1 INCHIAUX=IVSOAAPQIKRKEF-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345027 SCANS=2000 54.433418 18146.953125 57.070869 211180.359375 66.131111 20901.769531 69.903687 20188.707031 71.086243 318663.25 73.295097 29484.970703 78.733131 28876.107422 90.866371 23464.884766 92.55143 36196.296875 98.42601 29662.513672 102.754936 21561.783203 116.444328 22326.042969 117.044647 87750.398438 128.030243 25230.574219 130.159012 255842.0 133.052307 53174.164062 135.055176 41693.226562 136.038895 81263.882812 140.036591 31776.708984 148.03923 84811.523438 156.174881 64785.652344 157.155106 21971.951172 157.178101 180069.46875 158.181351 183140.125 164.034195 360548.125 166.049744 514450.5 168.029022 796720.25 168.041306 25971.205078 181.060577 3656050.75 184.205643 386372.71875 185.209717 69455.609375 192.028809 40774.308594 195.07637 906584.6875 210.039566 556626.625 223.071335 60800.882812 227.066238 345582.3125 244.289993 37574.679688 245.294373 28887.978516 252.162491 388764.28125 253.165421 59217.546875 255.287582 65346.859375 256.290924 245905.4375 257.294037 313648.1875 293.185486 10934399.0 293.253143 67220.992188 321.183472 34188.066406 337.330505 48096.144531 339.106689 62094.988281 339.19104 9891789.0 339.274445 49004.703125 339.346527 3110940.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345028 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C19H30N2O/c1-3-4-5-6-7-8-12-20-13-11-16-15-21-19-10-9-17(22-2)14-18(16)19/h9-10,14-15,20-21H,3-8,11-13H2,1-2H3 INCHIAUX=NFJHCBIHTFEULU-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345028 SCANS=2001 52.610401 37015.152344 56.726971 36805.570312 61.59647 42722.320312 69.406326 47946.183594 92.551033 250800.890625 114.464233 49239.347656 142.158966 7194835.0 143.072678 132023.203125 147.068405 82373.195312 148.075577 434854.03125 156.174805 130725.78125 159.06778 727158.9375 162.091202 5610843.0 174.091217 28048140.0 174.122177 161120.296875 192.699951 47940.71875 198.006042 47507.328125 252.16153 88321.148438 286.206024 221219.9375 303.207123 113494.929688 303.242493 3797264.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345029 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C19H30N2O/c1-3-4-5-6-7-8-12-20-13-11-16-15-21-19-10-9-17(22-2)14-18(16)19/h9-10,14-15,20-21H,3-8,11-13H2,1-2H3 INCHIAUX=NFJHCBIHTFEULU-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345029 SCANS=2002 79.005432 766581.1875 86.095299 935293.6875 92.548103 2819689.25 92.554459 5209655.5 130.065247 912520.75 131.073013 1181261.125 142.159012 112641640.0 143.073364 2664856.75 144.080414 1449827.5 148.075729 7757358.5 159.067688 10719506.0 162.091248 92371440.0 162.400375 945953.8125 174.091263 440833536.0 174.131226 1374612.875 286.205994 2183984.75 289.942719 1050731.25 303.207275 2114021.25 303.242737 53210296.0 306.828766 920149.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345030 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C13H30N4/c1-2-3-4-5-6-8-11-16-13(15)17-12-9-7-10-14/h2-12,14H2,1H3,(H3,15,16,17) INCHIAUX=QRHFHRWBAAARBE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:5538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345030 SCANS=2003 72.081284 4386.728516 78.562813 3586.863281 92.550957 5812.319824 102.237373 3926.048584 114.102852 162993.8125 116.97493 4329.746582 124.0858 4712.483887 132.969193 12012.786133 138.924133 4282.116699 150.980331 8363.693359 160.963913 6380.663086 176.79567 3550.106201 178.973892 18074.644531 184.205856 367960.71875 243.155869 7071.338867 243.213058 7054.633789 243.254227 423138.5 243.287247 330473.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345031 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C13H30N4/c1-2-3-4-5-6-8-11-16-13(15)17-12-9-7-10-14/h2-12,14H2,1H3,(H3,15,16,17) INCHIAUX=QRHFHRWBAAARBE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345031 SCANS=2004 57.391201 173596.703125 60.056412 884905.875 72.081543 3344482.0 75.441032 169551.734375 84.081917 259385.546875 84.535049 184919.5 92.551201 362101.4375 97.076492 2220960.5 106.047234 206496.484375 114.102882 43864448.0 114.353897 202862.609375 135.945297 202919.15625 138.748016 213497.734375 163.665176 231842.390625 176.606308 198451.59375 178.714325 228779.921875 184.171555 748447.5 184.193192 1547970.875 184.205902 97468504.0 212.354584 285304.65625 226.227402 1109697.875 243.254166 41522056.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345032 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C13H30N4/c1-2-3-4-5-6-8-11-16-13(15)17-12-9-7-10-14/h2-12,14H2,1H3,(H3,15,16,17) INCHIAUX=QRHFHRWBAAARBE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345032 SCANS=2005 52.77766 66422.625 54.561649 64881.253906 55.260509 69975.609375 56.679272 68379.265625 58.85006 63861.761719 60.056419 297156.71875 65.22448 71485.46875 72.077873 142721.578125 72.081558 1815496.0 84.081917 92554.21875 97.076523 1313900.5 114.102867 22137918.0 121.12973 89253.0625 184.171814 304758.03125 184.179596 270037.4375 184.205902 49774940.0 184.239685 286560.65625 201.233124 96072.296875 226.227219 611723.9375 243.254166 18832946.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345033 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C13H30N4/c1-2-3-4-5-6-7-10-16-11-8-9-12-17-13(14)15/h16H,2-12H2,1H3,(H4,14,15,17) INCHIAUX=KVLNKUNRUXWYNR-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:5538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345033 SCANS=2006 72.081284 4386.728516 78.562813 3586.863281 92.550957 5812.319824 102.237373 3926.048584 114.102852 162993.8125 116.97493 4329.746582 124.0858 4712.483887 132.969193 12012.786133 138.924133 4282.116699 150.980331 8363.693359 160.963913 6380.663086 176.79567 3550.106201 178.973892 18074.644531 184.205856 367960.71875 243.155869 7071.338867 243.213058 7054.633789 243.254227 423138.5 243.287247 330473.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345034 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C13H30N4/c1-2-3-4-5-6-7-10-16-11-8-9-12-17-13(14)15/h16H,2-12H2,1H3,(H4,14,15,17) INCHIAUX=KVLNKUNRUXWYNR-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345034 SCANS=2007 57.391201 173596.703125 60.056412 884905.875 72.081543 3344482.0 75.441032 169551.734375 84.081917 259385.546875 84.535049 184919.5 92.551201 362101.4375 97.076492 2220960.5 106.047234 206496.484375 114.102882 43864448.0 114.353897 202862.609375 135.945297 202919.15625 138.748016 213497.734375 163.665176 231842.390625 176.606308 198451.59375 178.714325 228779.921875 184.171555 748447.5 184.193192 1547970.875 184.205902 97468504.0 212.354584 285304.65625 226.227402 1109697.875 243.254166 41522056.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345035 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C13H30N4/c1-2-3-4-5-6-7-10-16-11-8-9-12-17-13(14)15/h16H,2-12H2,1H3,(H4,14,15,17) INCHIAUX=KVLNKUNRUXWYNR-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345035 SCANS=2008 52.77766 66422.625 54.561649 64881.253906 55.260509 69975.609375 56.679272 68379.265625 58.85006 63861.761719 60.056419 297156.71875 65.22448 71485.46875 72.077873 142721.578125 72.081558 1815496.0 84.081917 92554.21875 97.076523 1313900.5 114.102867 22137918.0 121.12973 89253.0625 184.171814 304758.03125 184.179596 270037.4375 184.205902 49774940.0 184.239685 286560.65625 201.233124 96072.296875 226.227219 611723.9375 243.254166 18832946.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345036 PEPMASS=289.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O3/c1-2-3-4-5-6-7-9-16-13(15)17-20-10-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=KUGPSFAAQNNJGN-NSHDSACASA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345036 SCANS=2009 53.303761 117706.046875 57.203579 137764.09375 60.056278 173630.53125 63.897919 142140.78125 70.06562 232206.515625 72.045151 1036803.375 74.060204 127073.648438 75.141769 131756.65625 76.051193 755417.5 80.520523 153352.625 92.551567 660527.375 105.135391 153291.90625 110.739143 147952.53125 116.08181 622163.3125 118.050056 8379673.0 118.058563 293303.875 122.096672 150213.59375 123.49926 174861.78125 142.159073 4823667.0 148.075668 1350331.0 160.072678 28158712.0 167.070099 239047.5 168.072937 291158.15625 168.174454 14931210.0 184.254089 148342.28125 186.149429 173325.4375 186.185684 156758.203125 213.427277 157219.09375 214.179764 3340500.5 230.173599 332850.28125 289.223572 15189719.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345037 PEPMASS=311.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O3/c1-2-3-4-5-6-7-9-16-13(15)17-20-10-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=KUGPSFAAQNNJGN-NSHDSACASA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345037 SCANS=2010 53.676479 7932.390137 56.562 8006.15332 58.44968 8618.352539 60.05653 46809.808594 65.011681 11361.012695 66.091797 8084.038086 67.466072 9868.045898 79.255539 8912.069336 81.030418 18281.757812 92.550888 17021.660156 96.042374 36316.414062 98.032806 52271.605469 106.600327 8632.774414 110.021744 53232.691406 110.057648 12941.310547 123.005157 13271.939453 134.032547 73238.460938 135.016541 17856.384766 135.044052 14517.558594 136.047485 10805.082031 139.038971 29128.119141 140.031723 557283.75 140.041199 16504.410156 152.043137 147831.703125 158.868744 9742.484375 164.042877 25910.007812 182.053574 1098275.125 208.130493 18142.09375 209.138519 23642.660156 218.151672 12157.587891 222.145844 9333.393555 236.161331 77685.179688 251.172775 74075.234375 252.161163 29384.564453 264.195801 19066.308594 265.199036 123086.046875 267.214539 50866.339844 293.194641 69586.960938 294.17923 22956.125 300.577972 11197.996094 311.204895 2933297.75 311.263306 32144.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016345038 PEPMASS=289.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O3/c1-2-3-4-5-6-7-9-16-11(12(18)19)8-10-20-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17)/t11-/m0/s1 INCHIAUX=NEUOYWAXYJHLGF-NSHDSACASA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345038 SCANS=2011 53.303761 117706.046875 57.203579 137764.09375 60.056278 173630.53125 63.897919 142140.78125 70.06562 232206.515625 72.045151 1036803.375 74.060204 127073.648438 75.141769 131756.65625 76.051193 755417.5 80.520523 153352.625 92.551567 660527.375 105.135391 153291.90625 110.739143 147952.53125 116.08181 622163.3125 118.050056 8379673.0 118.058563 293303.875 122.096672 150213.59375 123.49926 174861.78125 142.159073 4823667.0 148.075668 1350331.0 160.072678 28158712.0 167.070099 239047.5 168.072937 291158.15625 168.174454 14931210.0 184.254089 148342.28125 186.149429 173325.4375 186.185684 156758.203125 213.427277 157219.09375 214.179764 3340500.5 230.173599 332850.28125 289.223572 15189719.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345039 PEPMASS=311.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O3/c1-2-3-4-5-6-7-9-16-11(12(18)19)8-10-20-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17)/t11-/m0/s1 INCHIAUX=NEUOYWAXYJHLGF-NSHDSACASA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345039 SCANS=2012 53.676479 7932.390137 56.562 8006.15332 58.44968 8618.352539 60.05653 46809.808594 65.011681 11361.012695 66.091797 8084.038086 67.466072 9868.045898 79.255539 8912.069336 81.030418 18281.757812 92.550888 17021.660156 96.042374 36316.414062 98.032806 52271.605469 106.600327 8632.774414 110.021744 53232.691406 110.057648 12941.310547 123.005157 13271.939453 134.032547 73238.460938 135.016541 17856.384766 135.044052 14517.558594 136.047485 10805.082031 139.038971 29128.119141 140.031723 557283.75 140.041199 16504.410156 152.043137 147831.703125 158.868744 9742.484375 164.042877 25910.007812 182.053574 1098275.125 208.130493 18142.09375 209.138519 23642.660156 218.151672 12157.587891 222.145844 9333.393555 236.161331 77685.179688 251.172775 74075.234375 252.161163 29384.564453 264.195801 19066.308594 265.199036 123086.046875 267.214539 50866.339844 293.194641 69586.960938 294.17923 22956.125 300.577972 11197.996094 311.204895 2933297.75 311.263306 32144.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016345040 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-11-17-12-10-14-8-9-15(18)16(19)13-14/h8-9,13,17-19H,2-7,10-12H2,1H3 INCHIAUX=FHQNFMCWYGQSIZ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345040 SCANS=2013 50.367561 7334.744629 53.827492 7988.608887 57.07082 10476.280273 61.288921 7752.655273 62.355709 8187.666504 65.039413 10185.143555 67.091507 7507.824707 71.086243 20171.589844 91.054703 144720.125 92.551163 34754.367188 109.064499 12184.889648 112.172531 11331.271484 119.049461 189298.421875 130.148941 25824.595703 130.159058 920715.875 137.038284 23199.443359 137.059631 4350061.0 137.081192 27839.123047 138.865372 9684.109375 142.15892 324380.59375 150.062759 14377.460938 164.078522 12211.811523 249.175171 20493.347656 266.152344 33287.226562 266.211151 4179424.5 266.244904 10732.121094 266.257874 60745.710938 279.405579 13225.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016345041 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-11-17-12-10-14-8-9-15(18)16(19)13-14/h8-9,13,17-19H,2-7,10-12H2,1H3 INCHIAUX=FHQNFMCWYGQSIZ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345041 SCANS=2014 64.471024 4825.626465 71.086098 10016.271484 80.733559 4363.427734 91.054733 54281.125 92.550972 11191.759766 101.000473 4448.793945 109.065262 6216.849121 119.049332 61325.410156 125.059647 6043.538574 130.149017 10333.141602 130.159042 328036.09375 137.059616 1678670.125 137.081299 11059.943359 142.159027 124974.476562 150.062637 6541.539551 165.060623 4955.720703 184.205795 6356.262207 220.196655 6718.244629 249.174469 12659.795898 266.148926 7153.679199 266.173859 133247.96875 266.211121 1867043.25 266.258484 41127.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016345042 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-10-13-11-8-9-12(14)15/h13H,2-11H2,1H3,(H,14,15) INCHIAUX=PHUAOYKYGDSVTH-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345042 SCANS=2015 51.722511 10758.298828 54.048031 57369.980469 54.050491 19138.470703 57.068119 20078.117188 57.070759 260763.390625 57.073448 8280.24707 68.050133 8938.415039 69.034103 54191.253906 69.263191 10195.688477 71.049973 11559.570312 71.086281 427936.625 71.764343 10102.361328 84.784866 11443.300781 86.060654 3173467.5 87.04464 4048178.0 92.550827 103898.023438 93.193169 13641.423828 104.071037 54896.753906 116.071243 19415.548828 128.143341 25466.599609 130.138855 17829.451172 130.159073 2556820.75 170.190628 24752.601562 198.185074 1343581.375 216.139816 49457.667969 216.151932 156113.140625 216.161087 118499.460938 216.195724 24434896.0 216.229401 151296.453125 216.238937 151943.1875 216.276291 26839.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016345043 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-2-3-4-5-6-7-10-13-11-8-9-12(14)15/h13H,2-11H2,1H3,(H,14,15) INCHIAUX=PHUAOYKYGDSVTH-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:775 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345043 SCANS=2016 54.048279 649872.875 57.070759 5566319.5 69.033951 582956.375 71.086273 9125703.0 74.053528 524269.0625 86.060638 56140472.0 86.065262 879030.9375 87.044617 70204232.0 87.049202 1158058.5 92.550209 2145670.0 104.07074 1435343.125 130.148834 978976.3125 130.159058 43807688.0 130.169128 1540748.375 149.357895 566237.1875 198.185104 23284884.0 216.140594 1035509.5625 216.152191 2992807.75 216.195663 481836512.0 216.229248 2451714.0 216.239258 2961745.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345044 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-2-3-4-5-6-7-9-14-10-8-13-11-15-12-16-13/h11-12,14H,2-10H2,1H3,(H,15,16) INCHIAUX=PMHNAVBNFXIQJF-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345044 SCANS=2017 51.845119 1091124.5 56.0527 1480109.875 62.85191 1306344.25 64.191208 1221628.0 68.050468 1711177.625 70.810677 1393124.125 72.402771 1203833.625 83.060989 183569616.0 83.065224 2435003.5 88.955177 1265574.625 92.551392 7036109.0 95.060822 58035428.0 99.130371 1365570.125 112.08725 1929126.0 130.15892 11117252.0 142.159012 52357916.0 144.650864 1393356.625 222.196289 6415922.5 224.166565 5077503.0 224.211853 774341056.0 224.246826 3506209.25 224.25769 5692281.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345045 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-2-3-4-5-6-8-11-18-13(14(20)21)10-7-9-12-19-15(16)17/h13,18H,2-12H2,1H3,(H,20,21)(H4,16,17,19)/t13-/m0/s1 INCHIAUX=MLFUIVVEZKONGC-ZDUSSCGKSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345045 SCANS=2018 57.796879 4377.812988 60.056301 14343.203125 65.583633 4162.117188 67.054878 5070.663086 69.070457 4702.798828 71.982826 5519.22998 72.604424 5204.392578 79.362709 4437.650391 84.081383 311071.03125 84.085716 4145.744629 85.065323 8338.905273 86.060654 5412.497559 86.091873 5389.726562 86.097023 81213.273438 92.54985 8556.728516 92.55455 5426.096191 99.092056 35053.710938 102.091843 5597.825195 111.09198 30599.458984 111.979591 5084.032227 112.075897 48444.765625 125.309601 4946.523926 126.102707 67242.867188 127.086563 63183.648438 128.11824 161019.328125 130.086243 25756.201172 130.158875 11419.135742 136.086456 12405.446289 136.788147 5620.230957 137.070129 6132.239258 144.082047 6579.086426 144.113037 961907.5 153.75209 6170.259277 154.086533 8343.699219 154.09729 29975.552734 155.081879 6365.151367 156.174362 16431.914062 160.075302 40631.46875 168.078293 6108.708496 172.095718 21040.8125 172.108047 62151.277344 174.091156 146905.390625 184.075684 9830.998047 186.090973 36278.226562 187.099792 5906.617676 188.106796 11625.572266 196.205856 234405.75 196.219879 5777.672363 198.091156 33145.363281 198.202393 9036.957031 198.22142 430914.40625 199.09877 62693.875 200.106613 70251.1875 212.106186 5901.685059 213.114624 18942.589844 214.121933 36491.503906 214.216644 8412.053711 223.216721 23638.5625 224.200043 10385.571289 238.226608 37573.175781 240.196747 5802.375977 240.243454 39374.453125 241.227051 79979.039062 242.128357 6702.901855 242.211136 218610.078125 242.230164 5760.388672 257.269989 21034.416016 258.184937 11886.717773 259.238373 7402.790039 260.131744 99638.195312 265.235046 7789.655273 272.200714 91123.78125 283.249298 6048.098633 284.154541 7087.802734 284.200958 447330.65625 284.23233 59288.941406 301.259338 994450.1875 301.286133 25031.513672 301.328461 8906.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016345046 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-2-3-4-5-6-8-11-18-13(14(20)21)10-7-9-12-19-15(16)17/h13,18H,2-12H2,1H3,(H,20,21)(H4,16,17,19)/t13-/m0/s1 INCHIAUX=MLFUIVVEZKONGC-ZDUSSCGKSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345046 SCANS=2019 57.037281 485643.90625 57.17144 563349.125 60.056412 885197.0 64.485336 455681.3125 68.003403 456641.03125 75.313759 591123.5 84.081367 16662487.0 85.065239 791702.625 86.096916 3645335.25 92.550049 1649752.25 99.092033 1277723.625 110.903358 581345.0625 111.091911 1736369.625 112.075996 3094129.5 123.930603 603169.875 126.102768 5822787.0 127.086617 5103135.0 128.118301 8121476.0 130.086212 1135608.375 130.159256 650253.5625 143.334244 605654.25 144.113098 56992864.0 144.121964 939114.75 154.097321 2065576.625 172.108109 4181810.5 177.133133 585104.6875 196.205933 10205252.0 198.221497 24176616.0 223.216583 1748946.0 238.22757 1912347.125 240.242798 2358946.25 241.226929 7572010.5 242.211273 16133199.0 248.712463 590004.0625 257.269592 4134796.5 259.237885 686889.75 283.249573 917802.1875 284.232605 7416542.0 301.259369 182813312.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345047 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-2-3-4-5-6-8-11-18-15(17)19-12-9-7-10-13(16)14(20)21/h13H,2-12,16H2,1H3,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=ABYLWFMFJDOTQE-ZDUSSCGKSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345047 SCANS=2020 57.796879 4377.812988 60.056301 14343.203125 65.583633 4162.117188 67.054878 5070.663086 69.070457 4702.798828 71.982826 5519.22998 72.604424 5204.392578 79.362709 4437.650391 84.081383 311071.03125 84.085716 4145.744629 85.065323 8338.905273 86.060654 5412.497559 86.091873 5389.726562 86.097023 81213.273438 92.54985 8556.728516 92.55455 5426.096191 99.092056 35053.710938 102.091843 5597.825195 111.09198 30599.458984 111.979591 5084.032227 112.075897 48444.765625 125.309601 4946.523926 126.102707 67242.867188 127.086563 63183.648438 128.11824 161019.328125 130.086243 25756.201172 130.158875 11419.135742 136.086456 12405.446289 136.788147 5620.230957 137.070129 6132.239258 144.082047 6579.086426 144.113037 961907.5 153.75209 6170.259277 154.086533 8343.699219 154.09729 29975.552734 155.081879 6365.151367 156.174362 16431.914062 160.075302 40631.46875 168.078293 6108.708496 172.095718 21040.8125 172.108047 62151.277344 174.091156 146905.390625 184.075684 9830.998047 186.090973 36278.226562 187.099792 5906.617676 188.106796 11625.572266 196.205856 234405.75 196.219879 5777.672363 198.091156 33145.363281 198.202393 9036.957031 198.22142 430914.40625 199.09877 62693.875 200.106613 70251.1875 212.106186 5901.685059 213.114624 18942.589844 214.121933 36491.503906 214.216644 8412.053711 223.216721 23638.5625 224.200043 10385.571289 238.226608 37573.175781 240.196747 5802.375977 240.243454 39374.453125 241.227051 79979.039062 242.128357 6702.901855 242.211136 218610.078125 242.230164 5760.388672 257.269989 21034.416016 258.184937 11886.717773 259.238373 7402.790039 260.131744 99638.195312 265.235046 7789.655273 272.200714 91123.78125 283.249298 6048.098633 284.154541 7087.802734 284.200958 447330.65625 284.23233 59288.941406 301.259338 994450.1875 301.286133 25031.513672 301.328461 8906.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016345048 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-2-3-4-5-6-8-11-18-15(17)19-12-9-7-10-13(16)14(20)21/h13H,2-12,16H2,1H3,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=ABYLWFMFJDOTQE-ZDUSSCGKSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345048 SCANS=2021 57.037281 485643.90625 57.17144 563349.125 60.056412 885197.0 64.485336 455681.3125 68.003403 456641.03125 75.313759 591123.5 84.081367 16662487.0 85.065239 791702.625 86.096916 3645335.25 92.550049 1649752.25 99.092033 1277723.625 110.903358 581345.0625 111.091911 1736369.625 112.075996 3094129.5 123.930603 603169.875 126.102768 5822787.0 127.086617 5103135.0 128.118301 8121476.0 130.086212 1135608.375 130.159256 650253.5625 143.334244 605654.25 144.113098 56992864.0 144.121964 939114.75 154.097321 2065576.625 172.108109 4181810.5 177.133133 585104.6875 196.205933 10205252.0 198.221497 24176616.0 223.216583 1748946.0 238.22757 1912347.125 240.242798 2358946.25 241.226929 7572010.5 242.211273 16133199.0 248.712463 590004.0625 257.269592 4134796.5 259.237885 686889.75 283.249573 917802.1875 284.232605 7416542.0 301.259369 182813312.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345049 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C17H27NO4/c1-2-3-4-5-6-7-10-18-14(17(21)22)11-13-8-9-15(19)16(20)12-13/h8-9,12,14,18-20H,2-7,10-11H2,1H3,(H,21,22) INCHIAUX=YLWRGGCUKWFFCA-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345049 SCANS=2022 56.635052 109922.289062 57.070572 415553.34375 60.56781 128201.515625 63.69553 128049.679688 71.086227 746940.9375 75.632713 148040.171875 88.035683 114086.78125 88.039864 1359001.75 92.552307 759417.0 107.049232 554805.6875 111.044083 928265.625 119.04879 285010.4375 125.059563 214255.546875 130.159027 8937092.0 135.043961 7335806.5 137.059692 1622661.625 139.027908 304541.25 139.038834 11381522.0 139.047531 129831.59375 139.050217 218109.453125 142.159149 279633.59375 149.059494 190866.828125 152.07045 4478432.0 163.038895 3683763.0 166.08609 1778036.25 181.049301 8365865.5 181.0616 102763.0 186.148712 3282455.0 198.076447 404543.5 209.40741 182636.640625 244.093704 141586.34375 264.195435 50155576.0 264.254242 411797.5 292.190247 311473.375 310.127563 379307.3125 310.200745 66224376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345050 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-15-13(14(16)17)11-12(2)3/h12-13,15H,4-11H2,1-3H3,(H,16,17) INCHIAUX=DYWANVQVHUZICF-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345050 SCANS=2023 57.070789 722959.75 60.522549 116073.28125 61.055828 250003.484375 66.965538 109207.695312 68.050278 116055.632812 71.086304 1164705.5 77.605537 122599.359375 84.082024 152790.671875 86.060638 499942.53125 86.097023 4650260.5 92.548126 263049.125 92.554291 424438.53125 100.07608 231443.984375 100.112823 640028.4375 100.118187 138301.234375 104.621094 128844.835938 132.065262 278590.46875 132.102066 1230288.125 142.159119 1163621.375 156.174667 955075.625 180.173767 244594.84375 198.185196 7781946.5 198.221512 146427472.0 198.251892 934599.25 198.259338 1020038.8125 198.270294 344703.59375 198.292236 255211.5625 199.613113 142993.765625 244.143845 205676.015625 244.190872 18530368.0 244.226852 103534600.0 244.278214 711252.3125 244.323105 186323.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016345051 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-15-13(14(16)17)11-12(2)3/h12-13,15H,4-11H2,1-3H3,(H,16,17) INCHIAUX=DYWANVQVHUZICF-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345051 SCANS=2024 56.714809 32111.193359 57.070839 102439.679688 61.055561 37148.433594 63.943352 35583.730469 64.924171 32440.314453 71.086029 116492.65625 71.231003 35392.230469 79.806664 34166.726562 86.097061 556141.5625 87.660408 35401.324219 92.551918 256871.625 97.268921 33446.136719 100.112183 65172.761719 109.723587 34478.40625 132.1017 177643.15625 142.159134 174864.28125 156.174606 131505.4375 162.245773 49774.726562 168.976044 40591.460938 173.613434 36492.660156 198.184052 173255.1875 198.190277 130226.695312 198.221481 19450654.0 198.259247 125040.078125 244.1745 74819.070312 244.187408 220143.0 244.194183 128432.054688 244.226852 14848013.0 244.27861 105054.890625 244.335831 47767.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016345052 PEPMASS=252.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-9-12(2)10-11-16(13,14)15/h3-11H2,1-2H3,(H,13,14,15) INCHIAUX=WSIPZOPJYIZOOT-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345052 SCANS=2025 55.709969 238491.0625 57.070671 1366431.5 58.065861 1493505.75 63.039639 434211.09375 63.769211 302234.40625 71.086273 2051696.5 87.513512 248258.78125 92.549294 543845.25 92.55513 613130.0625 93.761963 319343.3125 98.567001 317353.40625 122.027046 570716.0 122.068047 764596.25 123.07122 327737.625 138.021362 347561.40625 140.037445 50000440.0 141.860565 348317.0 151.105667 276051.46875 152.373352 261272.921875 156.174576 8304274.0 170.190399 2293928.0 171.978775 320575.6875 179.615601 300351.9375 179.63385 277940.6875 252.162369 250413504.0 252.205978 1384319.125 252.218277 2574580.25 252.246246 448560.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345053 PEPMASS=252.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-9-12(2)10-11-16(13,14)15/h3-11H2,1-2H3,(H,13,14,15) INCHIAUX=WSIPZOPJYIZOOT-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345053 SCANS=2026 57.070671 114486.828125 58.06588 64807.726562 63.040211 50964.542969 64.738449 25371.494141 71.086357 165066.15625 92.549828 89494.242188 92.555107 45129.121094 98.29509 29060.597656 117.680557 28278.341797 122.02739 51844.441406 123.011093 416975.90625 130.158539 70584.726562 140.037476 2532259.25 140.045959 37269.566406 140.048996 45374.726562 148.735687 37143.035156 156.174576 311792.90625 170.190201 83732.804688 236.726608 38361.242188 252.162399 17771162.0 252.216171 108514.34375 252.235138 48749.789062 252.244766 53369.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345054 PEPMASS=252.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-9-12(2)10-11-16(13,14)15/h3-11H2,1-2H3,(H,13,14,15) INCHIAUX=WSIPZOPJYIZOOT-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345054 SCANS=2027 50.990471 60182.957031 57.07069 284208.46875 57.58017 64466.914062 58.06588 289760.5625 61.330379 60152.882812 63.04007 98796.078125 71.086273 514462.34375 72.081337 139094.515625 78.300323 74997.742188 92.553017 311400.46875 95.060753 113718.695312 122.027237 80648.351562 132.426407 86502.5 140.037506 9927035.0 140.045792 180361.65625 149.843735 81420.929688 156.162323 108475.867188 156.174652 1734484.125 159.956512 90593.148438 170.189987 1292998.625 252.162476 43856224.0 252.218094 225624.125 252.24263 2558698.75 252.265152 96275.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016345055 PEPMASS=252.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-9-12(2)10-11-16(13,14)15/h3-11H2,1-2H3,(H,13,14,15) INCHIAUX=WSIPZOPJYIZOOT-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345055 SCANS=2028 92.550461 1073376.0 92.85611 607540.75 100.700653 452545.9375 140.037567 7985532.5 146.912369 392476.1875 156.174316 1351053.25 170.189575 572781.4375 252.16246 39547668.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345056 PEPMASS=274.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-9-12(2)10-11-16(13,14)15/h3-11H2,1-2H3,(H,13,14,15) INCHIAUX=WSIPZOPJYIZOOT-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345056 SCANS=2029 53.202278 4933.214355 56.050369 8393.701172 57.070881 6153.051758 58.06599 21101.621094 61.571949 5351.579102 66.187073 4824.569336 66.336433 4430.765625 68.449783 4994.268066 68.53463 26586.980469 70.065788 7014.166504 71.086166 21660.732422 71.982857 42116.804688 72.081451 21210.080078 80.376152 4938.359863 83.82235 4909.866211 85.560669 4785.282227 90.977028 6836.689941 92.549263 23993.460938 92.555527 9390.120117 102.05545 39020.894531 116.070862 26483.044922 118.065361 9997.316406 130.977066 66391.265625 132.080627 40265.113281 133.084244 40017.292969 137.05928 34024.980469 142.158936 351160.125 143.151566 9586.094727 143.162491 325336.78125 144.069122 15698.081055 144.080688 541542.1875 144.092545 14252.613281 145.04982 13502.272461 145.084122 664659.8125 154.086166 19192.90625 156.174637 67791.828125 162.019241 39271.835938 168.17453 76878.507812 170.190125 1099108.625 172.096008 10395.375977 186.184738 34848.878906 196.169724 49675.863281 206.039276 21456.330078 214.179871 649132.4375 228.195786 37219.28125 232.19043 62837.175781 247.246719 6705.551758 248.503448 6498.570312 256.190308 11632.283203 272.127625 16147.433594 274.013794 9440.257812 274.063965 27452.841797 274.082581 87107.726562 274.094788 71963.53125 274.144348 12616149.0 274.201508 335140.65625 274.235107 323781.90625 274.258087 11589.09082 292.154877 54518.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016345057 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C14H27NO4/c1-4-5-6-7-8-9-10-15-13(14(17)18)11(2)19-12(3)16/h11,13,15H,4-10H2,1-3H3,(H,17,18)/t11-,13+/m1/s1 INCHIAUX=LBEBZIPWRIZEHO-YPMHNXCESA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345057 SCANS=2030 54.17223 57603.230469 56.050369 546943.5 57.07074 656224.5 58.066051 67170.5625 69.070641 132624.375 70.065659 386577.375 71.086243 974082.625 72.081429 181777.8125 73.058777 56566.726562 74.060623 84537.085938 85.028908 92458.320312 92.552483 306412.0625 98.060547 217263.3125 102.055283 1447263.0 113.133049 74348.570312 113.291939 58058.644531 116.070847 1185015.875 118.06514 213728.203125 119.068764 114899.601562 132.080734 967439.75 132.0905 110707.726562 133.084305 960839.0625 140.143311 122702.234375 142.158966 7238092.5 143.162445 7028011.0 144.080688 12289711.0 145.049911 774747.75 145.084167 14376965.0 158.153076 92562.640625 168.17453 4620171.0 170.190262 551005.125 186.18515 1867426.875 196.151016 109372.875 196.169342 2779326.0 204.320374 61207.558594 214.179855 27997696.0 214.222244 186341.375 228.195465 1821334.875 232.166901 137168.453125 232.190384 2862895.25 256.190796 412823.125 274.119019 56506.734375 274.147217 1136605.625 274.200806 11507306.0 274.234894 5410149.5 274.262115 173867.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016345058 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C14H27NO4/c1-4-5-6-7-8-9-10-15-13(14(17)18)11(2)19-12(3)16/h11,13,15H,4-10H2,1-3H3,(H,17,18)/t11-,13+/m1/s1 INCHIAUX=LBEBZIPWRIZEHO-YPMHNXCESA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345058 SCANS=2031 54.804501 11257.249023 55.042938 12036.220703 56.0504 102974.5 57.070751 140923.21875 58.06596 22459.458984 62.747341 11562.832031 66.755173 12328.026367 69.070511 29199.705078 70.065781 89085.671875 71.086273 275991.9375 72.081291 45970.570312 74.060654 16075.188477 78.053703 11845.365234 84.045013 15723.308594 84.08094 24251.798828 88.076012 42703.523438 92.552757 82129.632812 95.953117 14372.045898 98.060257 61297.523438 102.055367 443519.90625 116.070824 371070.375 128.143021 25305.021484 132.080551 27155.998047 133.084076 42909.105469 140.14357 25880.972656 142.159073 245747.359375 143.162476 243659.625 144.08075 458758.78125 145.04953 169153.015625 145.084244 532193.6875 166.698273 13795.34668 168.159637 14319.227539 168.174515 1202417.25 170.190033 178643.78125 186.18515 497888.125 196.169464 780156.9375 214.179916 7337680.0 214.221954 45534.390625 222.574265 13277.808594 225.679947 16087.37207 228.195694 482859.25 232.19046 782858.875 232.2258 17013.970703 256.190125 95148.40625 274.122192 13991.226562 274.145691 486585.875 274.201111 3169389.25 274.233917 271654.875 274.263519 19070.710938 280.550659 13556.821289 END IONS BEGIN IONS TITLE=CCMSLIB00016345059 PEPMASS=332.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO6/c1-2-3-4-5-6-7-11-17-13(16(21)22)10-12-23-15(20)9-8-14(18)19/h13,17H,2-12H2,1H3,(H,18,19)(H,21,22)/t13-/m0/s1 INCHIAUX=UKTAOGCTCBJNKI-ZDUSSCGKSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345059 SCANS=2032 53.427071 42332.351562 55.500771 36451.050781 56.050362 86871.125 57.053951 41285.742188 57.07069 103983.367188 65.889069 48559.148438 67.473579 38687.132812 70.065887 468889.34375 71.08625 168658.875 71.999489 42774.746094 74.024437 107355.476562 74.060722 308473.125 84.044937 108611.257812 88.039726 234002.734375 92.552292 63211.054688 101.023827 302108.9375 102.0485 55073.207031 102.055344 1377412.625 103.039162 42150.84375 106.497971 49829.144531 120.065826 108787.171875 120.729874 41033.183594 142.159027 155701.828125 147.580795 52586.757812 168.17453 7567299.0 186.149765 332500.03125 186.185089 2957263.0 196.170395 52565.273438 203.05481 107788.703125 214.179901 11449139.0 214.222565 66304.429688 232.190552 3849503.25 242.750717 43201.242188 252.16214 147249.859375 286.202148 65026.605469 296.184265 58883.273438 332.206238 15106237.0 332.2883 100354.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016345060 PEPMASS=234.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C16H27N/c1-2-3-4-5-6-10-14-17-15-13-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3 INCHIAUX=IPCWLAWINISDKI-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345060 SCANS=2033 57.07095 849830.625 57.563591 709973.75 59.456242 793221.0 60.569599 756249.5625 62.691799 782081.4375 70.701622 957846.375 71.086311 1204256.375 73.477982 814558.8125 75.225983 825744.6875 77.055557 781408.0 81.721489 1025385.5 92.550491 3675596.75 92.555901 1311847.875 103.054337 1826953.25 105.070221 236965008.0 105.084679 1469628.25 110.665077 903302.625 122.096687 1811496.0 123.537308 1004422.625 138.001007 941545.6875 142.158966 13205795.0 147.757401 1007157.6875 155.459 984352.5625 161.256592 950165.5625 168.932678 874472.6875 230.206375 945048.0 234.172668 3115733.75 234.221329 421008320.0 234.261185 1649959.875 234.270218 3510053.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345061 PEPMASS=234.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C16H27N/c1-2-3-4-5-6-10-14-17-15-13-16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15H2,1H3 INCHIAUX=IPCWLAWINISDKI-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345061 SCANS=2034 57.070629 829600.1875 58.55479 787777.3125 65.848846 533400.0625 69.440987 600753.1875 71.086143 1264318.0 72.730972 634591.3125 79.055122 1400446.0 88.732903 687145.75 92.548607 1714351.75 92.554611 1493791.5 93.469528 928574.8125 93.810516 727094.5 103.054871 1006582.375 105.070236 197758192.0 122.096413 1863457.75 142.159088 10414186.0 145.784348 695433.1875 234.116913 877021.875 234.17244 3486912.0 234.182373 2271212.75 234.221405 497865792.0 234.269852 3422465.75 251.40538 728409.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345062 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C18H28N2O/c1-2-3-4-5-6-7-11-19-12-10-15-14-20-18-9-8-16(21)13-17(15)18/h8-9,13-14,19-21H,2-7,10-12H2,1H3 INCHIAUX=BBBSOGJSKMSNDW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:5651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345062 SCANS=2035 56.07938 3922.834229 56.244949 3308.405029 84.82254 3442.507568 105.069847 5069.608398 118.049957 8653.717773 122.096809 11206.415039 123.099548 8642.226562 137.442551 4097.129883 142.158844 47217.742188 148.075943 11597.288086 151.889679 4455.027344 160.075455 167521.40625 162.091293 7429.460449 167.070114 62039.601562 168.073563 58516.769531 168.175018 11147.167969 174.091125 29637.630859 289.225555 52933.488281 305.299042 4172.579102 END IONS BEGIN IONS TITLE=CCMSLIB00016345063 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C18H28N2O/c1-2-3-4-5-6-7-11-19-12-10-15-14-20-18-9-8-16(21)13-17(15)18/h8-9,13-14,19-21H,2-7,10-12H2,1H3 INCHIAUX=BBBSOGJSKMSNDW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345063 SCANS=2036 63.52169 15136.489258 67.672249 13193.767578 72.47197 15661.178711 84.937157 16455.369141 92.550827 48536.414062 115.054466 48010.546875 117.057678 35906.433594 121.231087 16503.589844 130.158295 24094.607422 131.049271 18709.789062 132.080704 147120.734375 133.065369 14908.474609 134.060059 249984.09375 139.716812 14433.960938 142.065857 19226.515625 142.158997 6374938.0 143.073349 15213.446289 148.066803 41921.816406 148.075592 1869077.625 156.174637 32665.650391 159.068344 19550.738281 160.039993 61766.269531 160.047806 162536.78125 160.05455 114464.804688 160.065399 380658.46875 160.075592 21564744.0 160.103073 123625.351562 160.118515 24497.445312 248.193527 18697.65625 272.191467 37202.960938 289.22702 3744184.0 300.905365 17673.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016345064 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-11-9-10-15(12,13)14/h11H,2-10H2,1H3,(H,12,13,14) INCHIAUX=XAOQXCKCGLMEHV-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345064 SCANS=2037 50.907768 41696.667969 57.07077 770011.625 60.342609 42312.359375 71.082573 86150.359375 71.086273 972778.0625 80.250458 46950.53125 82.209793 45451.523438 92.549339 204504.046875 92.555634 75104.609375 94.990547 49391.308594 104.112511 45379.503906 106.12072 56690.410156 108.004936 43751.285156 108.011703 1262978.125 108.019096 62012.785156 121.003311 56757.191406 126.022041 11075491.0 133.992523 49982.328125 142.159348 278454.46875 156.174301 456313.09375 210.582611 56800.1875 210.871429 62241.800781 238.096359 231200.828125 238.146835 35038248.0 238.197693 204868.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016345065 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-11-9-10-15(12,13)14/h11H,2-10H2,1H3,(H,12,13,14) INCHIAUX=XAOQXCKCGLMEHV-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:2193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345065 SCANS=2038 58.821949 2919.931152 72.726082 3640.668701 83.060753 5203.466309 97.005577 8722.407227 107.049591 3805.828613 117.070251 16912.789062 126.031593 8466.068359 132.101425 4635.894531 140.037476 4487.316895 142.159454 11043.626953 156.174606 24399.773438 191.977264 20025.568359 210.109695 3705.732422 238.157227 163662.6875 238.181305 7731.338867 238.227356 71233.375 238.251297 5178.393066 END IONS BEGIN IONS TITLE=CCMSLIB00016345066 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-2-3-4-5-6-7-8-11-9-10-15(12,13)14/h11H,2-10H2,1H3,(H,12,13,14) INCHIAUX=XAOQXCKCGLMEHV-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:5421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345066 SCANS=2039 51.49398 3270.433594 52.125278 3389.016846 53.533058 3093.274414 64.346191 3267.242188 65.001907 3467.647705 74.538353 3144.761475 76.531677 3741.040039 79.378517 3594.609863 82.003059 3291.946045 83.060997 4965.047852 92.550377 6418.941406 105.070183 3793.945801 117.070122 36495.425781 127.95472 3329.220703 132.95816 4169.416992 137.172958 3804.843262 140.037216 13135.967773 150.968475 6716.402344 155.973618 14857.951172 156.174576 10356.404297 173.985001 27947.71875 225.810745 4609.071777 238.146515 165013.109375 238.177353 4077.28833 238.22731 130846.460938 238.251099 9007.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016345067 PEPMASS=273.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H28N2/c1-2-3-4-5-6-9-13-19-14-12-16-15-20-18-11-8-7-10-17(16)18/h7-8,10-11,15,19-20H,2-6,9,12-14H2,1H3 INCHIAUX=KZKNBJRZRAYTDE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345067 SCANS=2040 51.024212 33313.890625 52.81966 35684.941406 57.070881 46282.765625 58.797001 31643.445312 60.311081 35376.734375 74.601921 36281.550781 92.551773 111037.71875 106.601593 40040.550781 117.069687 91361.4375 118.064987 206278.296875 130.159195 67345.25 132.070709 75068.617188 132.08078 1810940.125 132.089355 42415.757812 133.012253 38636.710938 137.716415 45968.359375 142.158997 14286528.0 144.057251 211264.171875 144.061951 179532.0 144.080704 27807202.0 144.099487 135119.453125 144.10434 196054.9375 174.090942 54190.203125 175.09494 72688.382812 244.223206 160852.4375 273.207458 161462.5625 273.232025 5793617.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345068 PEPMASS=273.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H28N2/c1-2-3-4-5-6-9-13-19-14-12-16-15-20-18-11-8-7-10-17(16)18/h7-8,10-11,15,19-20H,2-6,9,12-14H2,1H3 INCHIAUX=KZKNBJRZRAYTDE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345068 SCANS=2041 57.912239 343322.5 75.264931 411312.46875 85.490303 393453.65625 86.442879 431081.71875 92.551826 1581100.375 124.264526 405404.03125 132.080872 4046640.0 142.159042 38602308.0 142.175476 673712.125 144.08075 65044352.0 174.451401 405285.8125 273.232178 15531895.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345069 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C16H27NO/c1-2-3-4-5-6-7-13-17-14-12-15-8-10-16(18)11-9-15/h8-11,17-18H,2-7,12-14H2,1H3 INCHIAUX=JYFFPTFUOUODNS-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345069 SCANS=2042 53.918621 56968.976562 61.205582 68644.773438 62.553139 148093.265625 71.086197 189445.703125 76.684647 74585.726562 77.039391 114205.976562 91.054642 412249.375 92.549377 444997.0625 92.555733 126249.3125 93.064568 71391.101562 93.070328 1495088.375 93.186996 63748.613281 95.049667 249256.21875 103.054672 731976.9375 105.070457 147170.4375 116.581123 68905.625 121.046623 622493.3125 121.050842 211280.921875 121.064934 83590480.0 121.082939 623559.5 121.088181 221516.3125 121.103561 126843.484375 130.148712 135507.5625 130.159027 7129415.5 142.158478 121586.695312 204.158234 273836.375 232.205887 329916.9375 250.162125 537190.875 250.172119 312109.1875 250.216202 55687980.0 250.258896 331076.0625 250.269836 392773.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016345070 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C16H27NO/c1-2-3-4-5-6-7-13-17-14-12-15-8-10-16(18)11-9-15/h8-11,17-18H,2-7,12-14H2,1H3 INCHIAUX=JYFFPTFUOUODNS-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch2_P2_A8.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345070 SCANS=2043 52.06699 15656.535156 52.069592 14442.348633 52.722469 15151.268555 52.82262 17719.433594 56.32946 17800.130859 68.768753 17575.390625 71.499153 19266.542969 88.01545 24702.849609 88.415413 21740.457031 90.122726 18442.361328 91.054642 47319.820312 92.552902 184150.9375 93.07048 123027.882812 96.596497 17227.771484 103.054176 36857.558594 112.203392 18347.949219 119.572083 19678.734375 121.046738 64559.648438 121.051064 35297.210938 121.064919 8954322.0 121.082947 67011.367188 130.149002 30005.412109 130.159027 772823.3125 161.897064 21744.857422 163.188171 18754.109375 229.04834 20635.851562 250.216187 5702688.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345071 PEPMASS=374.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C17H19N5O5/c23-7-12-11(25)5-13(27-12)22-8-19-14-15(22)20-17(21-16(14)26)18-6-9-3-1-2-4-10(9)24/h1-4,8,11-13,23-25H,5-7H2,(H2,18,20,21,26)/t11-,12+,13+/m0/s1 INCHIAUX=VGWNRXMYRDMAMK-YNEHKIRRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345071 SCANS=2044 63.372299 2247.897949 65.812241 2083.557373 87.985527 2493.412354 92.551857 3780.791016 96.444832 2939.663818 97.661118 2585.782715 107.049339 36150.460938 115.039864 3388.720459 117.070221 3052.236328 133.049225 3604.244141 136.06163 895992.375 136.083069 7308.569336 138.96286 2853.064697 148.061722 20844.931641 159.655609 2490.128174 176.759781 2687.003174 242.05246 7287.00293 242.10318 1072850.25 268.103607 35605.910156 268.152496 3681.292969 316.144531 2612.709229 333.064484 4877.730957 374.145264 454730.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016345072 PEPMASS=374.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C17H19N5O5/c23-7-12-11(25)5-13(27-12)22-8-19-14-15(22)20-17(21-16(14)26)18-6-9-3-1-2-4-10(9)24/h1-4,8,11-13,23-25H,5-7H2,(H2,18,20,21,26)/t11-,12+,13+/m0/s1 INCHIAUX=VGWNRXMYRDMAMK-YNEHKIRRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345072 SCANS=2045 80.938812 2384.298828 92.554047 6686.95166 107.049232 13426.142578 111.232536 2561.994141 117.070267 14275.863281 122.071373 3149.206299 123.07988 3513.210205 136.061676 308900.53125 142.223129 2497.817139 148.061172 3944.084717 225.46965 2430.237061 242.103195 371786.71875 268.103363 11970.636719 374.145233 168268.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016345073 PEPMASS=374.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C17H19N5O5/c23-7-12-11(25)5-13(27-12)22-8-19-14-15(22)20-17(21-16(14)26)18-6-9-3-1-2-4-10(9)24/h1-4,8,11-13,23-25H,5-7H2,(H2,18,20,21,26)/t11-,12+,13+/m0/s1 INCHIAUX=VGWNRXMYRDMAMK-YNEHKIRRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345073 SCANS=2046 59.541161 2788.602051 64.523567 6487.623535 69.033813 2857.451172 69.796806 3180.204102 71.049889 7787.651855 73.029007 8835.90332 77.039383 3148.311768 81.033791 3804.802979 82.696938 3363.619141 92.551491 3839.059082 99.044609 30098.134766 100.107933 3267.185303 105.114754 2895.7771 107.049393 446799.65625 110.034813 4104.050293 117.054764 109687.1875 117.069206 22120.449219 122.071411 3636.871582 135.030396 7656.859375 136.061676 15834.69043 136.074768 4039.655273 152.008865 5633.925781 152.023621 9579.522461 152.030884 23549.236328 152.036087 20006.738281 152.056503 3644037.25 152.076828 18992.824219 152.082077 27353.771484 152.096436 5434.19043 152.110809 5272.006348 153.040558 19405.134766 161.265015 3509.920898 164.056366 145989.96875 164.070435 4191.200195 183.738785 3681.403564 198.39682 3125.940918 200.93042 3375.973389 242.103104 11510.380859 257.993225 5124.92041 258.041565 14889.398438 258.098114 3016250.75 258.155396 19752.083984 258.218872 4198.548828 268.103058 4905.479004 327.241943 3773.790771 374.144958 6268.262695 END IONS BEGIN IONS TITLE=CCMSLIB00016345074 PEPMASS=260.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1ccccc1O INCHI=InChI=1S/C14H13NO4/c16-11-6-2-1-4-9(11)8-15-13-10(14(18)19)5-3-7-12(13)17/h1-7,15-17H,8H2,(H,18,19) INCHIAUX=WDNZLVJLOBYLMB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345074 SCANS=2047 54.339359 627638.8125 54.540482 629203.625 63.02396 675766.6875 67.083107 776013.1875 77.039223 1176804.875 79.054832 2315204.75 80.050194 1541073.125 92.549492 1896799.5 92.554779 1492454.625 95.049438 1583330.0 107.049408 194999600.0 108.04454 684228.8125 109.008507 822770.5 136.01738 3109414.75 136.022202 1760971.375 136.039154 435092960.0 136.060486 2957905.0 136.066605 1334319.375 137.060333 1201294.5 154.023712 3265643.0 154.049637 469236320.0 154.069458 2814283.25 154.075607 3057773.75 154.083481 1947594.75 187.880035 774356.9375 204.662994 932905.6875 225.015564 992604.3125 242.080475 1615431.25 260.09201 3634480.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345075 PEPMASS=181.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCc1ccccc1O INCHI=InChI=1S/C9H12N2O2/c1-7(12)11-10-6-8-4-2-3-5-9(8)13/h2-5,10,13H,6H2,1H3,(H,11,12) INCHIAUX=BGQOBOFXJZHHPG-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345075 SCANS=2048 51.465321 27342.880859 51.912621 32313.087891 53.039589 38920.746094 53.80394 31753.935547 55.311749 30684.1875 57.045502 74758.296875 64.81356 33071.769531 75.047142 60311.757812 75.055969 10415549.0 77.03936 108406.929688 79.054893 329751.125 84.746643 33480.503906 87.05574 420734.6875 92.549454 60329.402344 92.554314 63545.074219 94.895393 39981.832031 95.049713 147092.734375 107.034233 244443.640625 107.049431 38244040.0 107.061188 213110.984375 107.064697 219282.1875 107.081512 54421.441406 122.060501 47614.648438 154.992126 50227.199219 172.865219 37388.757812 181.096939 182749.546875 182.146027 36589.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016345076 PEPMASS=242.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C12H11N5O/c18-9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17) INCHIAUX=AKOVXPNRITVXAR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345076 SCANS=2049 50.364651 1822.607422 51.30571 1946.215698 58.358021 2168.046631 60.524971 2803.915771 65.830307 2584.700928 79.054817 3336.481934 85.533012 2674.455078 91.054604 5930.572754 92.548019 5419.214844 92.554199 8714.717773 107.049454 286534.875 121.05201 4752.934082 123.067596 5843.68457 135.054764 2942.647217 136.061417 2943182.75 136.075089 1655107.875 136.084274 45581.570312 136.091568 18542.744141 136.096466 18106.740234 136.108551 4895.81543 148.061569 60099.507812 151.07547 5013.909668 151.995193 3436.272461 158.054626 3249.12207 214.085632 3670.311768 224.143066 7115.978027 242.102768 905786.375 242.15448 10162.425781 242.284851 4712.671387 END IONS BEGIN IONS TITLE=CCMSLIB00016345077 PEPMASS=242.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C12H11N5O/c18-9-4-2-1-3-8(9)5-13-11-10-12(15-6-14-10)17-7-16-11/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17) INCHIAUX=AKOVXPNRITVXAR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345077 SCANS=2050 53.365089 2071.064941 61.590111 1918.589355 65.63176 1712.259521 79.054787 4463.068848 79.869102 2245.150635 80.540253 1959.753052 87.653427 2213.888428 91.054817 8642.826172 92.553268 3699.612793 107.049454 393435.84375 116.167877 2197.711914 116.782883 2650.23877 121.051857 3452.593506 130.104156 2176.847412 132.362732 2676.256592 136.039963 12466.870117 136.061661 1772913.625 136.075348 796550.625 136.08403 21568.832031 136.089142 3077.886719 136.092209 5811.238281 151.075043 3950.458008 157.216629 2735.447021 203.187408 3108.010254 224.142822 12184.921875 229.700119 2632.017822 242.102203 186925.703125 242.153503 9994.710938 242.185089 2768.853516 242.283325 7695.479492 249.499161 2377.917725 END IONS BEGIN IONS TITLE=CCMSLIB00016345078 PEPMASS=374.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=URVCVGNFSZHAOA-LSCFUAHRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345078 SCANS=2051 63.372299 2247.897949 65.812241 2083.557373 87.985527 2493.412354 92.551857 3780.791016 96.444832 2939.663818 97.661118 2585.782715 107.049339 36150.460938 115.039864 3388.720459 117.070221 3052.236328 133.049225 3604.244141 136.06163 895992.375 136.083069 7308.569336 138.96286 2853.064697 148.061722 20844.931641 159.655609 2490.128174 176.759781 2687.003174 242.05246 7287.00293 242.10318 1072850.25 268.103607 35605.910156 268.152496 3681.292969 316.144531 2612.709229 333.064484 4877.730957 374.145264 454730.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016345079 PEPMASS=374.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=URVCVGNFSZHAOA-LSCFUAHRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345079 SCANS=2052 80.938812 2384.298828 92.554047 6686.95166 107.049232 13426.142578 111.232536 2561.994141 117.070267 14275.863281 122.071373 3149.206299 123.07988 3513.210205 136.061676 308900.53125 142.223129 2497.817139 148.061172 3944.084717 225.46965 2430.237061 242.103195 371786.71875 268.103363 11970.636719 374.145233 168268.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016345080 PEPMASS=374.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-3-1-2-4-10(9)24/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=URVCVGNFSZHAOA-LSCFUAHRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345080 SCANS=2053 59.541161 2788.602051 64.523567 6487.623535 69.033813 2857.451172 69.796806 3180.204102 71.049889 7787.651855 73.029007 8835.90332 77.039383 3148.311768 81.033791 3804.802979 82.696938 3363.619141 92.551491 3839.059082 99.044609 30098.134766 100.107933 3267.185303 105.114754 2895.7771 107.049393 446799.65625 110.034813 4104.050293 117.054764 109687.1875 117.069206 22120.449219 122.071411 3636.871582 135.030396 7656.859375 136.061676 15834.69043 136.074768 4039.655273 152.008865 5633.925781 152.023621 9579.522461 152.030884 23549.236328 152.036087 20006.738281 152.056503 3644037.25 152.076828 18992.824219 152.082077 27353.771484 152.096436 5434.19043 152.110809 5272.006348 153.040558 19405.134766 161.265015 3509.920898 164.056366 145989.96875 164.070435 4191.200195 183.738785 3681.403564 198.39682 3125.940918 200.93042 3375.973389 242.103104 11510.380859 257.993225 5124.92041 258.041565 14889.398438 258.098114 3016250.75 258.155396 19752.083984 258.218872 4198.548828 268.103058 4905.479004 327.241943 3773.790771 374.144958 6268.262695 END IONS BEGIN IONS TITLE=CCMSLIB00016345081 PEPMASS=216.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NCc2ccccc2O)cc1 INCHI=InChI=1S/C13H13NO2/c15-12-7-5-11(6-8-12)14-9-10-3-1-2-4-13(10)16/h1-8,14-16H,9H2 INCHIAUX=RJNVDTFWDASUSS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345081 SCANS=2054 61.627331 232180.09375 65.039368 700588.75 77.039467 797899.4375 78.047287 335129.65625 79.054787 2482237.75 89.450928 261729.1875 92.049782 2229577.0 92.552628 1192820.125 94.065338 296596.625 95.049454 1342963.25 105.044769 473361.46875 107.034409 1697477.625 107.049423 302942752.0 107.064713 2200216.5 108.052544 778664.875 109.052292 1387817.5 110.026817 578172.75 110.035744 505777.84375 110.044708 2410837.0 110.060257 366070720.0 110.072723 1265487.125 110.076149 2828032.0 110.089539 584114.0625 111.044151 486964.90625 122.060081 24981350.0 140.360519 306142.40625 176.203888 296184.6875 177.94136 315365.5625 178.260727 328592.25 216.101685 13138187.0 224.273209 379978.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016345082 PEPMASS=472.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCc3ccccc3O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C23H25N3O6S/c1-23(2)18(22(31)32)26-20(30)17(21(26)33-23)25-19(29)16(12-7-9-14(27)10-8-12)24-11-13-5-3-4-6-15(13)28/h3-10,16-18,21,24,27-28H,11H2,1-2H3,(H,25,29)(H,31,32)/t16?,17-,18+,21-/m1/s1 INCHIAUX=XFGMTPDMTQEDNA-GKTUAVMOSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345082 SCANS=2055 50.508659 5437.579102 51.038792 5665.862793 52.461399 7187.778809 70.065804 87061.382812 77.039177 8213.524414 86.006416 19001.945312 87.269836 8746.905273 88.076218 19004.294922 92.552719 34658.652344 95.049423 7038.700195 96.044647 13797.90918 106.065063 40119.265625 107.049347 1561969.375 108.268631 7193.251465 110.16539 7621.27002 114.000938 2427965.5 114.037292 32997.707031 114.055328 9474.768555 114.096626 6812.526367 116.070908 25702.679688 116.107079 111145.828125 119.052544 8106.494629 122.060181 94311.640625 122.071281 123329.617188 124.075691 671194.5625 124.086456 60120.71875 124.989647 7285.152832 128.052872 8217.99707 128.070587 16054.043945 134.036789 11813.65918 134.059784 183084.3125 136.061569 23337.128906 137.005127 57223.761719 137.070755 38258.632812 139.020981 15731.209961 139.086487 19609.210938 142.050293 25692.498047 146.060257 15774.198242 148.07666 11587.702148 150.094543 69264.796875 153.036255 9303.229492 153.113571 24040.558594 156.058884 32696.050781 160.028564 8623.55957 160.031723 6839.833984 160.042358 453811.71875 160.055969 17189.220703 162.054779 62311.457031 163.021362 21781.685547 165.036835 18522.125 165.065552 155489.03125 165.078064 13519.131836 167.081573 27752.648438 174.055191 21959.417969 178.03186 46769.320312 180.04744 228105.984375 183.076141 19800.304688 185.092239 13282.65332 190.049515 154314.453125 193.06073 95789.765625 206.025604 40479.699219 208.026611 14898.774414 208.042236 1478080.25 209.037338 16961.810547 210.020935 9307.808594 211.053467 18302.25 211.070877 358053.3125 213.065872 7807.767578 215.047958 41455.957031 216.102005 48222.660156 222.045059 15714.62207 223.089859 14381.868164 227.04808 24805.705078 228.032532 9609.875977 228.101181 73684.25 234.021332 244655.03125 240.115479 56474.609375 254.131851 23777.259766 255.04245 49336.769531 259.071167 10060.21582 260.073822 10918.15918 271.158142 493838.53125 272.161407 9899.376953 275.084259 63779.765625 277.100189 63177.640625 303.077484 51339.453125 305.095032 143352.328125 321.089539 181827.65625 331.07428 23243.539062 349.084381 2202601.5 366.063721 14454.734375 366.11084 341749.21875 472.152161 149655.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016345083 PEPMASS=454.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H20N5O8P/c23-10-4-2-1-3-9(10)5-18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(30-17)6-29-31(26,27)28/h1-4,7-8,11,13-14,17,23-25H,5-6H2,(H,18,19,20)(H2,26,27,28)/t11-,13-,14-,17-/m1/s1 INCHIAUX=PAQABJKVKMNTIW-LSCFUAHRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:2261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345083 SCANS=2056 50.456539 5914.831543 54.501621 2942.621094 60.525261 2515.249268 61.729229 2281.546875 88.190483 2729.299561 90.138542 2369.508789 97.028679 20867.357422 106.344711 3133.237061 107.049271 16972.228516 109.010757 2616.913086 136.061615 625228.5 136.444031 2915.347656 139.546005 2420.266602 148.061951 4755.195801 242.103134 698802.1875 242.153381 4488.729492 250.09285 3645.867188 348.06958 127429.914062 409.26828 3475.649414 454.049438 5927.192383 454.111511 100481.335938 454.169098 4279.967285 END IONS BEGIN IONS TITLE=CCMSLIB00016345084 PEPMASS=476.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4O)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H20N5O8P/c23-10-4-2-1-3-9(10)5-18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(30-17)6-29-31(26,27)28/h1-4,7-8,11,13-14,17,23-25H,5-6H2,(H,18,19,20)(H2,26,27,28)/t11-,13-,14-,17-/m1/s1 INCHIAUX=PAQABJKVKMNTIW-LSCFUAHRSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345084 SCANS=2057 92.550507 3529.623779 97.028442 3386.903076 115.713448 2556.270996 119.010429 24855.351562 120.966148 31251.203125 136.061676 17395.8125 136.687256 2485.426514 142.569656 2793.775391 158.031006 5404.751953 158.043472 80577.390625 234.996964 23193.261719 242.103165 20478.982422 250.092667 17412.638672 264.085205 105110.421875 289.862823 2481.689209 327.014038 2597.094482 356.134705 14789.466797 370.051422 84391.460938 476.092834 24353.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016345085 PEPMASS=456.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccccc3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C23H25N3O5S/c1-23(2)18(22(30)31)26-20(29)17(21(26)32-23)25-19(28)16(13-8-4-3-5-9-13)24-12-14-10-6-7-11-15(14)27/h3-11,16-18,21,24,27H,12H2,1-2H3,(H,25,28)(H,30,31)/t16-,17-,18+,21-/m1/s1 INCHIAUX=TXFAORJWEILVJD-DCXXXQMHSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345085 SCANS=2058 50.68399 320317.03125 51.023941 226909.578125 60.062431 221581.265625 63.024342 194385.34375 70.065819 1481108.25 70.076469 226341.6875 74.006462 244445.859375 79.054764 789453.0 85.735779 219045.3125 87.527184 315886.34375 91.055069 671699.375 92.548607 292532.84375 92.553574 505358.09375 95.049316 311071.09375 96.044563 562633.5625 99.045021 253945.84375 102.567169 253934.6875 106.06543 108295272.0 106.080048 873046.5 107.049454 17755342.0 107.055161 172003.90625 114.001007 5594191.0 114.037239 2371520.25 114.055183 372369.0 116.070473 398614.03125 116.270554 259407.265625 118.065437 1488927.375 119.049469 309742.0 121.010986 692193.125 124.075684 427834.65625 128.070908 284819.1875 137.070679 478324.84375 142.049973 528909.75 146.059891 1729361.125 147.025711 807941.4375 160.042496 58858636.0 162.036926 530643.1875 163.086685 382482.03125 164.052551 7603383.5 165.065704 2185318.0 174.054794 52011604.0 183.075958 372292.8125 187.053436 967247.125 188.061264 566491.0625 190.03212 586105.625 191.081268 7430090.5 192.047531 48877592.0 193.05986 1540729.125 200.107498 572969.125 206.05014 331700.1875 208.094498 251126.875 211.053085 219979.109375 211.070923 6958774.5 212.106766 3087026.25 215.048279 858932.1875 218.026733 2955047.5 236.037109 351291.0625 259.089325 1640759.625 261.105377 1027230.1875 287.084015 739620.875 289.098785 1454405.0 305.095062 4641292.0 315.079193 372353.71875 318.790924 311353.90625 322.121826 358209.03125 333.089691 6492435.5 350.116333 124731672.0 350.206573 844016.5 456.158142 7538594.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345086 PEPMASS=230.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccccc2O)cc1 INCHI=InChI=1S/C14H15NO2/c1-17-13-8-6-12(7-9-13)15-10-11-4-2-3-5-14(11)16/h2-9,15-16H,10H2,1H3 INCHIAUX=HLFHQRSQVWQRJY-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345086 SCANS=2059 53.723801 190467.703125 57.917019 195656.375 63.0242 227147.125 65.699837 218849.8125 75.996391 206031.65625 77.039223 563697.0625 79.05468 1400193.5 81.978653 252065.265625 82.40062 232462.90625 82.851791 241202.421875 84.173248 210528.078125 84.407333 238965.359375 86.496117 237297.34375 92.025833 325282.8125 92.050011 513178.625 92.550247 309948.5 93.057716 810100.8125 95.049492 633466.75 107.049393 178553728.0 107.06115 1126905.625 107.064499 1065780.75 108.045128 338588.0 108.08123 1302522.625 109.052322 1317749.125 123.067902 5007442.5 124.051361 596720.5625 124.056808 1555384.25 124.060638 938520.1875 124.075706 231974896.0 124.090691 1691899.25 124.094353 1683141.5 124.099831 616019.4375 136.0755 34777420.0 168.77449 245691.8125 230.117157 8415418.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345087 PEPMASS=470.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2O)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H20N5O9P/c23-9-4-2-1-3-8(9)5-18-17-20-14-11(15(26)21-17)19-7-22(14)16-13(25)12(24)10(31-16)6-30-32(27,28)29/h1-4,7,10,12-13,16,23-25H,5-6H2,(H2,27,28,29)(H2,18,20,21,26)/t10-,12-,13-,16-/m1/s1 INCHIAUX=MADATRXOGCVGQQ-XNIJJKJLSA-N PUBMED=Salicylaldehyde_Amine_batch4_P4_A5.mzML:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345087 SCANS=2060 67.319237 2443.301025 75.164429 2270.898682 85.818489 3148.159424 97.028809 9989.692383 97.796577 2482.800293 107.049179 28094.933594 152.056458 281962.875 152.065948 4851.473633 164.055801 8343.161133 197.168167 2817.141602 255.754379 2674.517334 258.097931 212618.28125 308.532867 3166.419678 368.82196 2757.347412 441.982819 3304.071533 470.101532 3801.394287 END IONS BEGIN IONS TITLE=CCMSLIB00016345088 PEPMASS=239.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N2O5/c10-2-1-3-11-6(4-12)8(15)9(16)7(14)5-13/h6-9,11-16H,1-5,10H2/t6?,7-,8-,9-/m1/s1 INCHIAUX=MTGJDCQEAKPVBR-FUZJYRNYSA-N PUBMED=fructose_Amine_batch5_P5_D12.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345088 SCANS=2061 50.039169 1658.232788 50.363129 1768.859985 56.050251 2570.27124 57.04575 2033.967773 58.065781 3067.979492 58.685661 1687.886597 59.789589 2590.907959 60.04517 4287.964844 61.029129 4215.354004 67.054916 2344.956787 68.778343 1797.806396 69.033981 5031.556152 71.049637 9150.285156 73.076714 61682.117188 75.055923 6042.625977 75.092438 12150.092773 76.165237 1783.007812 83.049797 2646.223145 83.060883 2666.594971 84.044983 2092.359375 85.029152 3664.390381 85.065277 1700.772461 87.092072 6913.207031 92.55204 4247.698242 95.049362 5933.635254 96.044563 2531.388672 99.09201 36362.542969 103.039146 2334.313965 111.04425 2064.301514 113.05999 30466.496094 117.10247 16992.648438 123.080978 2219.063232 125.106987 3139.598145 129.10202 2252.739014 131.069977 9229.866211 143.081207 7355.131836 156.478546 2028.325928 161.091995 9831.248047 175.053024 2807.196045 176.054276 20429.943359 179.102417 47728.144531 182.101791 2391.893799 185.342361 1968.869507 197.11293 130353.398438 198.301849 2010.905151 203.138489 5242.865723 211.541519 2154.552979 221.149139 47971.792969 222.129028 3880.429688 239.108994 6798.754395 239.159637 976403.4375 239.209808 7990.811523 END IONS BEGIN IONS TITLE=CCMSLIB00016345089 PEPMASS=197.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_fructose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H16N2O5/c7-8-3(1-9)5(12)6(13)4(11)2-10/h3-6,8-13H,1-2,7H2/t3?,4-,5-,6-/m1/s1 INCHIAUX=WPLKINDJYZFEPG-YMFWUOAHSA-N PUBMED=fructose_Amine_batch5_P5_D12.mzML:scan:2091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345089 SCANS=2062 53.28344 1257.14917 57.04538 1914.031006 57.540192 1582.828979 58.327728 1522.640625 61.029179 1695.794434 69.034157 1910.904663 71.049797 2839.939697 75.026817 2432.249756 75.05587 3711.312012 95.050171 1771.853638 113.059959 4147.901367 125.070328 1916.072144 138.287231 1624.424316 139.075562 1942.364624 150.968567 1782.370117 151.075531 1944.401001 151.955429 1870.538452 151.983459 4028.287598 156.118271 2278.615967 159.149048 4623.901367 161.092087 5930.071289 163.087265 2264.489746 170.169815 2266.475342 173.984344 2280.164062 179.102158 24801.966797 197.094772 3891.901123 197.112976 59786.136719 197.127884 2048.786621 197.164551 2787.643066 197.181015 2132.148926 END IONS BEGIN IONS TITLE=CCMSLIB00016345090 PEPMASS=197.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_fructose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H16N2O5/c7-8-3(1-9)5(12)6(13)4(11)2-10/h3-6,8-13H,1-2,7H2/t3?,4-,5-,6-/m1/s1 INCHIAUX=WPLKINDJYZFEPG-YMFWUOAHSA-N PUBMED=fructose_Amine_batch5_P5_D12.mzML:scan:2483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345090 SCANS=2063 52.760311 1532.451416 57.045471 4350.086914 57.99754 1393.840332 61.028992 1750.203857 66.825577 1551.035278 69.033867 2794.178955 71.049911 2239.001709 75.05587 3985.312988 79.281143 1479.209351 83.931023 1507.610474 84.4245 1851.405029 92.551003 2368.92627 95.060783 1797.812378 100.112343 1976.747803 113.059753 5681.318848 121.236351 1676.696777 143.081787 2882.937988 151.983078 2944.678467 152.0784 3681.55957 156.118332 2602.862793 159.149048 6197.366699 161.092133 9211.049805 163.086777 4232.678711 170.169113 2339.362061 179.102448 34273.539062 195.112549 2449.549316 197.113037 97810.617188 206.18515 1985.376587 END IONS BEGIN IONS TITLE=CCMSLIB00016345091 PEPMASS=253.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H24N2O5/c11-3-1-2-4-12-7(5-13)9(16)10(17)8(15)6-14/h7-10,12-17H,1-6,11H2/t7?,8-,9-,10-/m1/s1 INCHIAUX=LJOIKWXXDHPVEY-NPTNVHDASA-N PUBMED=fructose_Amine_batch5_P5_D12.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345091 SCANS=2064 56.128899 4979.175293 57.045429 11419.380859 59.061089 14253.289062 60.045219 6895.39209 61.029129 6593.024414 63.982941 4725.44043 69.03421 10056.260742 71.049911 11616.339844 71.98259 11146.800781 72.081131 8196.705078 73.028976 5075.016113 75.055962 18942.736328 75.686653 5904.912598 76.633324 5289.081543 79.000038 5324.980957 84.045303 6303.35791 87.092178 93594.359375 87.771019 5587.33252 89.107819 8582.601562 90.977043 24209.349609 92.550049 9084.457031 95.049667 8436.821289 113.060089 29726.021484 113.070557 5006.319336 113.107513 36662.117188 120.612122 5829.744141 125.070969 9517.635742 131.070282 10054.095703 131.117874 10069.873047 140.99382 5843.34668 143.081467 5878.867188 144.020676 9355.257812 144.370453 6063.819336 146.210938 6003.469727 150.023605 6314.871582 152.109558 5110.654785 161.092117 17372.148438 169.818817 7237.597656 179.102341 92229.34375 197.113113 360696.90625 197.127472 5811.155762 235.165131 44840.738281 253.175369 1695143.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345092 PEPMASS=275.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H24N2O5/c11-3-1-2-4-12-7(5-13)9(16)10(17)8(15)6-14/h7-10,12-17H,1-6,11H2/t7?,8-,9-,10-/m1/s1 INCHIAUX=LJOIKWXXDHPVEY-NPTNVHDASA-N PUBMED=fructose_Amine_batch5_P5_D12.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345092 SCANS=2065 58.994221 1647.223999 71.98278 329747.21875 72.19622 1906.973267 75.398659 1885.515869 78.325661 1868.403564 86.010094 5327.585449 86.015404 124831.203125 90.977127 47847.921875 92.553612 5840.294434 104.992607 23894.458984 134.629623 2577.845215 142.241028 1821.062622 143.032227 2612.974854 144.020203 59240.589844 154.002609 2308.862793 172.97937 3211.092041 188.961731 5500.888672 202.977509 3564.919189 202.993652 13390.568359 217.008942 3248.983154 251.589447 2207.651123 275.157318 260630.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016345093 PEPMASS=258.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO7P/c1-7(2,6(10)11)8-3-5(9)4-15-16(12,13)14/h5,8-9H,3-4H2,1-2H3,(H,10,11)(H2,12,13,14) INCHIAUX=UNGPEFYKERVJMY-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345093 SCANS=2066 53.01614 15125.026367 53.79768 13426.016602 53.81609 13122.805664 53.950771 13656.966797 56.05043 13702.631836 56.903358 13026.970703 58.066071 35083.007812 61.933701 18968.201172 68.01313 16899.621094 70.065933 150746.453125 74.060692 26886.597656 84.08123 38376.3125 88.07618 207268.84375 92.551109 32265.166016 96.081161 83102.460938 96.77327 19249.580078 98.984489 19779.072266 102.091454 19160.439453 104.071251 19439.173828 114.091621 3125912.5 114.097733 54522.859375 116.070839 571133.9375 130.086319 28967.369141 131.530899 18453.738281 132.102066 179126.03125 142.08638 150525.59375 154.026138 47512.210938 160.096725 8682680.0 160.124023 60275.085938 182.091202 19030.742188 194.057693 206694.953125 212.068054 3777368.75 240.064011 38584.628906 258.073486 4942733.5 270.874359 19479.568359 277.41391 18328.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016345094 PEPMASS=284.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCC(O)COP(=O)(O)O)CCCC1 INCHI=InChI=1S/C9H18NO7P/c11-7(6-17-18(14,15)16)5-10-9(8(12)13)3-1-2-4-9/h7,10-11H,1-6H2,(H,12,13)(H2,14,15,16) INCHIAUX=UGNHIAHOKIUCCO-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345094 SCANS=2067 74.060562 4899.883301 84.081352 9265.479492 92.552521 6098.760742 96.081284 21387.136719 97.016457 2431.020752 110.096909 7154.674316 114.091621 22555.369141 122.09639 3282.147217 133.101395 6693.599609 139.258438 3000.110107 140.106888 421632.09375 142.086304 33958.953125 153.486404 2925.436768 154.026367 8324.895508 158.117722 11148.117188 167.368042 3355.164062 168.101974 26048.720703 170.263123 2947.442627 181.505524 2858.028076 186.112366 586161.5 220.073227 31290.201172 238.083633 700724.5625 238.133896 4809.231934 284.08905 520310.625 288.957611 2912.691162 END IONS BEGIN IONS TITLE=CCMSLIB00016345095 PEPMASS=306.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCC(O)COP(=O)(O)O)CCCC1 INCHI=InChI=1S/C9H18NO7P/c11-7(6-17-18(14,15)16)5-10-9(8(12)13)3-1-2-4-9/h7,10-11H,1-6H2,(H,12,13)(H2,14,15,16) INCHIAUX=UGNHIAHOKIUCCO-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345095 SCANS=2068 52.72691 2116.3125 54.472969 2046.208984 55.525848 1919.015259 62.455379 2068.162598 63.9884 1821.654663 85.693916 1840.951294 92.550346 6724.990234 96.042427 34029.554688 114.052673 8665.727539 120.966263 220099.5625 120.975327 4238.442383 138.976593 5524.750488 140.106918 43586.222656 148.096436 2678.013672 158.117233 5238.962402 161.509903 2987.99292 162.088715 9644.49707 176.008179 23322.990234 180.099594 17117.5 181.257126 2261.152344 186.112122 71510.765625 190.08226 2699.820557 190.114502 20208.433594 194.018768 816532.75 208.094101 156937.703125 208.125778 6237.069824 226.104324 13628.404297 242.054214 2554.779785 260.064972 20490.673828 288.06012 54206.929688 288.091492 21394.623047 306.070709 383532.5 306.187347 2497.976318 END IONS BEGIN IONS TITLE=CCMSLIB00016345096 PEPMASS=232.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCS INCHI=InChI=1S/C5H14NO5PS/c7-5(3-6-1-2-13)4-11-12(8,9)10/h5-7,13H,1-4H2,(H2,8,9,10) INCHIAUX=WYWCBHWTDJOKNU-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345096 SCANS=2069 56.050289 20818.648438 61.011471 54547.496094 74.060791 335920.15625 74.241226 4019.68335 76.887169 4254.058105 77.498459 4911.131348 80.436089 4505.749512 87.738487 4167.010742 90.0327 7148.40625 90.037827 71940.164062 92.548027 4326.32959 92.553261 6766.009766 112.355583 5062.882324 116.053032 19134.9375 134.063446 1650762.875 154.026413 26255.375 155.253571 4818.484863 172.036743 111769.078125 214.029648 5968.276855 232.040192 693782.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345097 PEPMASS=254.022 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCS INCHI=InChI=1S/C5H14NO5PS/c7-5(3-6-1-2-13)4-11-12(8,9)10/h5-7,13H,1-4H2,(H2,8,9,10) INCHIAUX=WYWCBHWTDJOKNU-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345097 SCANS=2070 51.558559 3311.564697 55.395161 3395.87793 61.011501 4761.459473 61.05122 4197.341797 69.818657 3742.424316 74.060677 37781.21875 80.628441 3886.31543 85.048019 6945.241699 86.097313 5948.930664 90.037849 4889.554688 92.552223 14078.095703 116.070969 5033.983887 120.966293 605469.5 124.023064 15500.0625 125.02668 7291.939453 130.049988 6800.658691 131.053513 10148.599609 134.0634 384508.6875 138.976547 12701.180664 150.08876 5283.661621 152.073868 16529.599609 156.045197 539366.9375 174.056152 28308.419922 176.99147 5173.579102 191.036087 6420.364258 194.019501 12204.62793 204.486832 4338.686035 226.050568 5516.284668 236.011337 31886.880859 236.112534 40312.492188 237.043762 7224.516113 237.207092 12924.162109 244.059967 21985.666016 254.021973 472225.15625 254.066956 16855.677734 254.123642 8279.040039 254.235489 20573.84375 254.260483 25255.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016345098 PEPMASS=276.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C6H14NO7PS/c8-4(2-14-15(11,12)13)1-7-5(3-16)6(9)10/h4-5,7-8,16H,1-3H2,(H,9,10)(H2,11,12,13) INCHIAUX=HJAFOQQDRZNMFF-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345098 SCANS=2071 50.355412 1535.408691 56.050282 4985.874512 57.034061 2401.986816 58.995911 2330.395996 60.606819 1917.518066 74.060783 23793.558594 76.022018 6404.407227 76.334412 2252.394775 86.990387 5433.890137 88.022118 266069.625 88.026878 3400.969727 89.41465 2145.918457 92.549423 3280.308594 92.555092 3329.013916 102.037392 5080.69043 105.000732 7531.946289 111.085663 2427.277344 114.03746 22525.429688 115.021622 5046.511719 120.399696 2316.300049 122.027153 9105.414062 124.418503 2362.358398 131.016006 8448.167969 132.047668 60682.121094 134.027008 246211.421875 134.035126 3700.212402 141.301163 2165.664551 144.064774 3337.559082 148.042587 11250.621094 150.058273 157862.296875 160.042603 49055.019531 161.026794 5607.804688 172.952484 2958.269043 178.021317 4046.323486 178.05307 737214.125 230.024353 38965.082031 230.138748 3879.735107 276.029968 118127.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016345099 PEPMASS=298.012 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C6H14NO7PS/c8-4(2-14-15(11,12)13)1-7-5(3-16)6(9)10/h4-5,7-8,16H,1-3H2,(H,9,10)(H2,11,12,13) INCHIAUX=HJAFOQQDRZNMFF-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345099 SCANS=2072 50.19212 1824.528687 59.197121 1750.995483 63.41708 1794.858276 63.938011 1598.661499 66.576523 1757.266968 85.704376 2008.460083 92.552002 3177.537842 96.04248 2953.868164 100.076233 2609.658936 113.742813 1986.515503 120.966263 40123.34375 127.171249 2403.080811 133.101227 4079.366211 144.082825 5569.228516 164.913681 2366.0271 172.040146 18357.544922 178.052719 10638.65918 194.018936 45981.597656 200.035141 78684.25 218.045731 23877.271484 252.005524 4868.720215 280.00119 21388.943359 298.011749 149702.234375 298.083527 2993.838623 END IONS BEGIN IONS TITLE=CCMSLIB00016345100 PEPMASS=395.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H19N2O9PS2/c10-6(8(13)14)3-22-23-4-7(9(15)16)11-1-5(12)2-20-21(17,18)19/h5-7,11-12H,1-4,10H2,(H,13,14)(H,15,16)(H2,17,18,19)/t5?,6?,7-/m0/s1 INCHIAUX=XLTZHMXBZVVSDR-AHXFUIDQSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345100 SCANS=2073 56.887741 2113.711914 74.02433 4150.889648 74.060806 5981.421875 88.022324 2841.541504 92.549789 5889.475586 104.016647 2999.368408 112.021812 5281.675781 120.011253 5949.989258 122.026878 3229.139404 125.071243 2576.668945 126.055099 4760.65625 130.03215 20111.080078 130.049728 16448.339844 132.01123 29206.976562 144.065628 29729.482422 148.04274 3849.365967 151.983444 11725.017578 153.998856 10218.635742 154.02623 4002.498535 158.027069 9994.365234 159.717194 2700.601562 160.042206 3328.273193 163.04007 2732.731445 166.026077 14016.051758 169.392578 2526.645752 172.036789 31764.835938 176.03746 276637.3125 178.052994 19254.890625 194.633194 2566.287354 209.997955 5934.503418 210.026093 12683.40625 212.01387 3193.770264 225.062225 3553.52002 228.008987 41622.054688 230.02446 2932.631104 242.042084 27214.285156 253.096161 2970.619385 256.004608 5283.461914 258.019196 8914.008789 274.013977 91539.898438 276.029968 27843.953125 297.056854 85271.5625 297.12204 7179.73877 308.002228 8909.803711 315.063873 3509.921143 331.0177 5980.260254 377.023438 27836.703125 394.993591 2773.14502 395.033752 95021.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016345101 PEPMASS=395.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NCC(O)COP(=O)(O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H19N2O9PS2/c10-6(8(13)14)3-22-23-4-7(9(15)16)11-1-5(12)2-20-21(17,18)19/h5-7,11-12H,1-4,10H2,(H,13,14)(H,15,16)(H2,17,18,19)/t5?,6-,7?/m0/s1 INCHIAUX=XLTZHMXBZVVSDR-HUDPQJTASA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345101 SCANS=2074 56.887741 2113.711914 74.02433 4150.889648 74.060806 5981.421875 88.022324 2841.541504 92.549789 5889.475586 104.016647 2999.368408 112.021812 5281.675781 120.011253 5949.989258 122.026878 3229.139404 125.071243 2576.668945 126.055099 4760.65625 130.03215 20111.080078 130.049728 16448.339844 132.01123 29206.976562 144.065628 29729.482422 148.04274 3849.365967 151.983444 11725.017578 153.998856 10218.635742 154.02623 4002.498535 158.027069 9994.365234 159.717194 2700.601562 160.042206 3328.273193 163.04007 2732.731445 166.026077 14016.051758 169.392578 2526.645752 172.036789 31764.835938 176.03746 276637.3125 178.052994 19254.890625 194.633194 2566.287354 209.997955 5934.503418 210.026093 12683.40625 212.01387 3193.770264 225.062225 3553.52002 228.008987 41622.054688 230.02446 2932.631104 242.042084 27214.285156 253.096161 2970.619385 256.004608 5283.461914 258.019196 8914.008789 274.013977 91539.898438 276.029968 27843.953125 297.056854 85271.5625 297.12204 7179.73877 308.002228 8909.803711 315.063873 3509.921143 331.0177 5980.260254 377.023438 27836.703125 394.993591 2773.14502 395.033752 95021.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016345102 PEPMASS=229.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C6H17N2O5P/c7-2-1-3-8-4-6(9)5-13-14(10,11)12/h6,8-9H,1-5,7H2,(H2,10,11,12) INCHIAUX=SBHXCOVYOCMCGV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345102 SCANS=2075 52.814129 7783.399902 58.066029 141785.46875 70.065857 61144.0 74.060913 8884.49707 86.060654 42403.855469 87.092422 22906.572266 87.614799 9207.045898 88.076424 13192.339844 90.976967 12987.333008 92.439484 9873.749023 92.551033 35567.980469 95.729156 8164.760742 96.081108 13080.410156 103.794006 8589.385742 110.609947 8554.510742 112.487663 9359.162109 113.107674 60268.976562 114.091637 1511641.625 115.34758 8675.12207 131.117981 1578804.75 132.102493 27377.541016 149.116257 19221.130859 149.12851 605033.75 172.036957 45240.421875 179.180786 9626.0 194.057495 159595.328125 211.084137 352242.53125 212.068161 602680.8125 229.094681 2742128.25 229.239655 15935.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016345103 PEPMASS=357.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(O)COP(=O)(O)O INCHI=InChI=1S/C11H25N4O7P/c1-13-11(14-5-3-4-9(12)10(17)18)15(2)6-8(16)7-22-23(19,20)21/h8-9,16H,3-7,12H2,1-2H3,(H,13,14)(H,17,18)(H2,19,20,21)/t8?,9-/m0/s1 INCHIAUX=WGXAOIWWRFIZLP-GKAPJAKFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345103 SCANS=2076 58.205502 28126.048828 61.80188 26255.470703 65.900337 35041.105469 69.804893 30367.601562 70.065933 541898.5625 71.060898 72730.523438 72.044968 34210.214844 84.081177 100575.601562 88.087471 924659.625 89.286903 33596.835938 92.550034 55769.972656 98.096817 96459.109375 100.076111 42505.785156 110.096779 168185.0625 113.070953 136217.03125 116.070686 45192.5 126.091278 145168.515625 127.086746 47036.371094 128.07074 342554.0 128.107025 713519.9375 140.117966 414913.59375 141.102097 425312.8125 142.133453 82013.273438 144.101562 180934.0625 146.117706 330081.15625 151.085983 56540.113281 152.11763 108397.09375 153.102463 120861.609375 154.086151 51091.40625 158.128708 1491658.5 158.142014 73471.625 169.09671 68907.992188 170.128311 131796.046875 171.112396 332050.90625 172.036865 276571.875 172.096588 1832479.125 173.477753 40091.117188 185.175903 288568.5625 186.12381 151609.734375 188.139145 165267.375 190.107285 423748.5625 196.107758 150752.546875 197.091843 68928.828125 197.176346 95187.96875 203.149506 100295.414062 206.05751 363091.28125 208.072403 63399.386719 210.405594 33220.121094 214.118347 500944.125 215.102707 46138.117188 215.185791 49869.765625 224.068192 393097.4375 229.72966 36913.578125 231.18161 83136.632812 232.128357 308856.84375 233.196899 244304.4375 249.063614 218632.25 251.078781 53798.601562 252.063141 134094.6875 259.176147 1985165.375 267.072601 56606.910156 269.08902 109399.578125 270.073975 322940.0625 276.075287 39640.507812 277.186829 4451813.0 279.49646 42253.511719 294.084564 231589.53125 295.068634 444305.5625 311.148376 51044.472656 312.095306 606387.75 325.823547 33275.585938 339.142426 1129564.875 357.152802 10435800.0 357.242401 56169.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016345104 PEPMASS=379.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(O)COP(=O)(O)O INCHI=InChI=1S/C11H25N4O7P/c1-13-11(14-5-3-4-9(12)10(17)18)15(2)6-8(16)7-22-23(19,20)21/h8-9,16H,3-7,12H2,1-2H3,(H,13,14)(H,17,18)(H2,19,20,21)/t8?,9-/m0/s1 INCHIAUX=WGXAOIWWRFIZLP-GKAPJAKFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345104 SCANS=2077 54.15873 2450.245605 63.480129 3168.516357 63.60146 2645.581299 68.671593 2742.367188 70.062302 3776.362305 70.065903 67949.585938 71.060966 4146.717773 71.753326 2939.949219 76.024841 2467.145996 84.08136 7375.16748 88.082573 3716.427246 88.08754 46545.28125 92.548477 6277.918457 92.554031 5644.359375 94.78244 3796.976562 98.096657 4068.395508 110.096489 6303.679688 113.071114 4128.481445 120.966141 19675.802734 126.091423 9156.722656 128.07103 4621.798828 128.10704 61074.25 135.053192 5188.149414 138.05217 6919.199707 140.118164 63464.46875 141.10228 15800.919922 142.134003 4707.61084 144.101746 23250.613281 146.11734 24009.058594 149.068527 5553.78418 152.11882 3457.070557 153.102066 7393.308594 158.128662 53605.019531 163.084015 11561.149414 163.921661 3699.079346 164.929977 281760.3125 168.113388 7384.500488 170.128723 10535.512695 171.11232 14772.483398 172.096741 90148.304688 174.100784 4394.34082 175.08403 12000.328125 176.008331 100160.695312 179.91716 3400.419678 186.124084 7984.95166 188.13913 19032.371094 189.12326 16936.728516 190.094299 11438.196289 190.108566 49713.523438 190.945648 33661.640625 193.094757 83448.085938 194.019043 78713.1875 194.060471 6249.665039 194.078751 170034.796875 194.09726 3992.730469 196.107864 14518.404297 204.961334 7242.607422 208.10553 43820.796875 209.087326 12648.237305 211.105194 380852.0 212.089783 19324.550781 214.118729 23159.634766 215.186874 5479.612793 218.090393 24111.445312 226.117493 5266.654297 231.181473 18123.283203 232.129105 40375.199219 233.196762 8014.228027 236.100159 116405.132812 237.083786 6233.11377 241.165604 4013.64917 242.150864 6127.620117 246.049637 4364.525879 253.1633 126384.296875 254.110809 12255.431641 259.176331 479608.25 263.147858 72699.023438 264.131958 27064.734375 270.060089 4955.171875 271.04541 8826.175781 273.060883 76148.039062 274.045044 36672.769531 277.18689 680508.6875 281.158203 696313.125 282.141266 20734.894531 288.070526 14814.602539 291.071625 60196.214844 292.055328 40072.351562 293.023621 24762.628906 298.056152 3480.42749 299.16925 8579.276367 299.245667 3780.32373 306.083435 6841.296387 309.081085 6164.462891 311.035126 515492.28125 316.066925 112305.5625 316.102173 9797.025391 317.050629 42986.578125 329.008484 4289.461914 329.813599 3310.426514 333.016083 5981.86084 334.077271 96943.640625 334.108398 2663.195312 343.114441 39568.089844 344.098114 21203.691406 350.990601 7092.161621 358.769348 3244.638428 361.124268 390048.21875 362.109863 9722.428711 379.032349 10483.922852 379.134888 995778.25 379.213287 10937.739258 379.289764 7760.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016345105 PEPMASS=357.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)NC INCHI=InChI=1S/C11H25N4O7P/c1-12-11(13-2)14-5-3-4-9(10(17)18)15-6-8(16)7-22-23(19,20)21/h8-9,15-16H,3-7H2,1-2H3,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t8?,9-/m0/s1 INCHIAUX=NNYORWSTDGIAET-GKAPJAKFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345105 SCANS=2078 58.205502 28126.048828 61.80188 26255.470703 65.900337 35041.105469 69.804893 30367.601562 70.065933 541898.5625 71.060898 72730.523438 72.044968 34210.214844 84.081177 100575.601562 88.087471 924659.625 89.286903 33596.835938 92.550034 55769.972656 98.096817 96459.109375 100.076111 42505.785156 110.096779 168185.0625 113.070953 136217.03125 116.070686 45192.5 126.091278 145168.515625 127.086746 47036.371094 128.07074 342554.0 128.107025 713519.9375 140.117966 414913.59375 141.102097 425312.8125 142.133453 82013.273438 144.101562 180934.0625 146.117706 330081.15625 151.085983 56540.113281 152.11763 108397.09375 153.102463 120861.609375 154.086151 51091.40625 158.128708 1491658.5 158.142014 73471.625 169.09671 68907.992188 170.128311 131796.046875 171.112396 332050.90625 172.036865 276571.875 172.096588 1832479.125 173.477753 40091.117188 185.175903 288568.5625 186.12381 151609.734375 188.139145 165267.375 190.107285 423748.5625 196.107758 150752.546875 197.091843 68928.828125 197.176346 95187.96875 203.149506 100295.414062 206.05751 363091.28125 208.072403 63399.386719 210.405594 33220.121094 214.118347 500944.125 215.102707 46138.117188 215.185791 49869.765625 224.068192 393097.4375 229.72966 36913.578125 231.18161 83136.632812 232.128357 308856.84375 233.196899 244304.4375 249.063614 218632.25 251.078781 53798.601562 252.063141 134094.6875 259.176147 1985165.375 267.072601 56606.910156 269.08902 109399.578125 270.073975 322940.0625 276.075287 39640.507812 277.186829 4451813.0 279.49646 42253.511719 294.084564 231589.53125 295.068634 444305.5625 311.148376 51044.472656 312.095306 606387.75 325.823547 33275.585938 339.142426 1129564.875 357.152802 10435800.0 357.242401 56169.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016345106 PEPMASS=379.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)NC INCHI=InChI=1S/C11H25N4O7P/c1-12-11(13-2)14-5-3-4-9(10(17)18)15-6-8(16)7-22-23(19,20)21/h8-9,15-16H,3-7H2,1-2H3,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t8?,9-/m0/s1 INCHIAUX=NNYORWSTDGIAET-GKAPJAKFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345106 SCANS=2079 54.15873 2450.245605 63.480129 3168.516357 63.60146 2645.581299 68.671593 2742.367188 70.062302 3776.362305 70.065903 67949.585938 71.060966 4146.717773 71.753326 2939.949219 76.024841 2467.145996 84.08136 7375.16748 88.082573 3716.427246 88.08754 46545.28125 92.548477 6277.918457 92.554031 5644.359375 94.78244 3796.976562 98.096657 4068.395508 110.096489 6303.679688 113.071114 4128.481445 120.966141 19675.802734 126.091423 9156.722656 128.07103 4621.798828 128.10704 61074.25 135.053192 5188.149414 138.05217 6919.199707 140.118164 63464.46875 141.10228 15800.919922 142.134003 4707.61084 144.101746 23250.613281 146.11734 24009.058594 149.068527 5553.78418 152.11882 3457.070557 153.102066 7393.308594 158.128662 53605.019531 163.084015 11561.149414 163.921661 3699.079346 164.929977 281760.3125 168.113388 7384.500488 170.128723 10535.512695 171.11232 14772.483398 172.096741 90148.304688 174.100784 4394.34082 175.08403 12000.328125 176.008331 100160.695312 179.91716 3400.419678 186.124084 7984.95166 188.13913 19032.371094 189.12326 16936.728516 190.094299 11438.196289 190.108566 49713.523438 190.945648 33661.640625 193.094757 83448.085938 194.019043 78713.1875 194.060471 6249.665039 194.078751 170034.796875 194.09726 3992.730469 196.107864 14518.404297 204.961334 7242.607422 208.10553 43820.796875 209.087326 12648.237305 211.105194 380852.0 212.089783 19324.550781 214.118729 23159.634766 215.186874 5479.612793 218.090393 24111.445312 226.117493 5266.654297 231.181473 18123.283203 232.129105 40375.199219 233.196762 8014.228027 236.100159 116405.132812 237.083786 6233.11377 241.165604 4013.64917 242.150864 6127.620117 246.049637 4364.525879 253.1633 126384.296875 254.110809 12255.431641 259.176331 479608.25 263.147858 72699.023438 264.131958 27064.734375 270.060089 4955.171875 271.04541 8826.175781 273.060883 76148.039062 274.045044 36672.769531 277.18689 680508.6875 281.158203 696313.125 282.141266 20734.894531 288.070526 14814.602539 291.071625 60196.214844 292.055328 40072.351562 293.023621 24762.628906 298.056152 3480.42749 299.16925 8579.276367 299.245667 3780.32373 306.083435 6841.296387 309.081085 6164.462891 311.035126 515492.28125 316.066925 112305.5625 316.102173 9797.025391 317.050629 42986.578125 329.008484 4289.461914 329.813599 3310.426514 333.016083 5981.86084 334.077271 96943.640625 334.108398 2663.195312 343.114441 39568.089844 344.098114 21203.691406 350.990601 7092.161621 358.769348 3244.638428 361.124268 390048.21875 362.109863 9722.428711 379.032349 10483.922852 379.134888 995778.25 379.213287 10937.739258 379.289764 7760.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016345107 PEPMASS=405.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H21N2O10PS/c14-6(4-23-24(20,21)22)3-12-7(10(16)17)1-2-9(15)13-8(5-25)11(18)19/h6-8,12,14,25H,1-5H2,(H,13,15)(H,16,17)(H,18,19)(H2,20,21,22)/t6?,7-,8-/m0/s1 INCHIAUX=RAIIWTHCAVVUCK-ALKRTJFJSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345107 SCANS=2080 54.212791 2102.490479 54.24942 2111.014648 59.06522 1969.168701 61.14043 1881.663208 65.914261 1998.210938 75.111572 2047.658081 84.044998 3397.755859 92.550323 10531.881836 98.0597 2557.414795 103.792877 2653.565918 112.075829 2843.812012 122.027321 2837.31958 134.026871 13705.414062 134.113419 2340.317627 136.923492 2010.362671 140.070557 36222.207031 158.081009 39500.875 176.091415 4285.14209 186.07634 4519.893555 188.03743 5210.825195 193.538544 2525.02002 209.126282 6879.165527 220.035782 2897.593262 233.055206 2466.843018 256.058075 25488.882812 289.084808 141530.265625 307.098236 25500.970703 335.117188 2659.662598 374.669922 2959.080566 405.072815 18581.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016345108 PEPMASS=405.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H21N2O10PS/c14-6(4-23-24(20,21)22)3-12-7(10(16)17)1-2-9(15)13-8(5-25)11(18)19/h6-8,12,14,25H,1-5H2,(H,13,15)(H,16,17)(H,18,19)(H2,20,21,22)/t6?,7-,8-/m0/s1 INCHIAUX=RAIIWTHCAVVUCK-ALKRTJFJSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:3254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345108 SCANS=2081 50.425591 69965.695312 55.30666 67042.140625 74.060799 489895.125 84.044884 434656.21875 92.550629 385355.9375 96.044739 94794.898438 105.000427 112581.359375 112.075851 361927.09375 114.055153 711906.625 122.027077 272172.40625 130.049881 1371021.75 134.027252 266575.40625 140.070496 2409779.25 142.032303 1031500.9375 142.049637 1645280.25 151.522552 75831.226562 154.025848 144194.65625 158.081268 530970.1875 168.064987 556156.0 172.021744 132976.34375 172.036636 3216676.5 186.075912 15208563.0 188.037323 2028332.625 204.086716 167218.6875 216.031799 126201.296875 220.036224 229068.4375 234.042679 3817321.75 243.081192 89002.03125 256.057648 326477.84375 261.090363 472562.0625 266.041992 1054519.875 284.05246 635684.0 289.085724 377135.53125 307.059753 143287.921875 307.095245 2854623.5 325.106781 103313.007812 387.060303 467154.4375 405.072266 6872323.5 408.004517 78874.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016345109 PEPMASS=405.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H21N2O10PS/c14-6(4-23-24(20,21)22)3-12-7(10(16)17)1-2-9(15)13-8(5-25)11(18)19/h6-8,12,14,25H,1-5H2,(H,13,15)(H,16,17)(H,18,19)(H2,20,21,22)/t6?,7-,8-/m0/s1 INCHIAUX=RAIIWTHCAVVUCK-ALKRTJFJSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345109 SCANS=2082 52.533878 1903.007202 54.05529 1957.489258 72.02433 2056.552979 77.339409 2250.265869 78.600143 2128.074219 83.470413 2041.302124 84.044998 2880.028809 92.553421 3664.23584 112.075562 3084.234375 122.027191 6692.980957 124.471481 2396.68335 128.715927 2590.693604 128.955902 2258.909912 134.027298 15754.254883 140.07045 38465.730469 158.081024 41374.058594 174.607422 2482.222412 176.092072 3554.801025 185.812149 2697.847412 188.037415 7655.153809 188.788986 2542.737305 219.343307 2480.307617 220.035797 3933.913818 233.05864 4136.891602 256.057831 28759.833984 279.599365 2526.01416 289.085022 147385.484375 307.096191 17625.564453 382.80658 2863.168945 405.071747 15524.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016345110 PEPMASS=427.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H21N2O10PS/c14-6(4-23-24(20,21)22)3-12-7(10(16)17)1-2-9(15)13-8(5-25)11(18)19/h6-8,12,14,25H,1-5H2,(H,13,15)(H,16,17)(H,18,19)(H2,20,21,22)/t6?,7-,8-/m0/s1 INCHIAUX=RAIIWTHCAVVUCK-ALKRTJFJSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:3275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345110 SCANS=2083 63.024681 2566.657715 71.587379 2547.370361 82.627403 2412.903809 87.83873 2641.974365 92.551292 10628.064453 92.556763 2685.311279 114.053558 3374.951904 120.966278 5111.589844 133.485062 2397.597168 142.085968 5448.03418 144.009064 3265.676514 180.06279 20410.455078 186.076035 28838.472656 194.019089 10586.162109 208.041428 2854.868164 208.057785 177506.109375 210.020782 4508.548828 226.068283 29547.226562 234.043365 3986.726807 256.025177 9228.620117 288.023804 54254.222656 305.087738 2994.124268 306.034637 147646.40625 311.06601 4632.749023 329.077698 59019.429688 347.087677 8123.367676 409.042816 15550.199219 427.054291 124315.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016345111 PEPMASS=334.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCC(O)COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H20NO10P/c11-2-6(8(15)9(16)7(14)3-12)10-1-5(13)4-20-21(17,18)19/h2,5-10,12-16H,1,3-4H2,(H2,17,18,19)/t5?,6-,7+,8+,9+/m0/s1 INCHIAUX=IFWSCVCYHUUEST-HTOGSTSBSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345111 SCANS=2084 56.335892 46848.695312 59.320412 48401.28125 71.479797 57107.652344 74.060799 134230.234375 81.034233 76879.023438 82.06604 75788.03125 84.045013 126750.421875 89.034058 57289.46875 89.568649 51452.527344 92.55172 63352.738281 94.065514 121504.53125 96.044991 294674.03125 97.028709 81367.429688 98.060547 451044.21875 100.075996 108343.835938 106.065483 608433.0 108.045036 353556.8125 109.028938 109733.273438 110.060257 447553.5625 112.075706 79523.15625 116.070457 125102.015625 117.054947 85140.429688 122.060204 330343.4375 124.075844 176923.140625 126.055267 95428.484375 127.039589 122002.789062 128.070709 562762.9375 134.059937 723860.8125 136.038956 105292.21875 136.075775 446411.65625 138.054855 176411.34375 140.070602 871734.9375 144.066025 120831.09375 146.060043 116844.289062 150.044342 62119.496094 152.070587 2735332.75 154.026398 518298.96875 154.086044 180060.109375 156.065506 782193.0625 158.081741 92487.21875 164.070343 883301.0 170.08107 223991.828125 172.036896 233977.28125 174.075867 323527.28125 182.081253 1149883.25 196.036789 1862511.75 196.053879 115273.734375 198.052765 143347.875 200.091644 2009295.75 204.04187 214970.328125 208.036911 563503.875 210.053726 96304.195312 218.080734 105612.5625 218.102051 2225513.25 218.744507 58945.921875 220.037369 173064.46875 222.052567 188578.78125 226.047928 63125.035156 232.036636 1678018.25 233.442551 62541.96875 234.051636 432503.625 236.112549 284366.0625 238.047241 1593980.125 244.036484 206455.9375 250.047241 5082438.0 262.047119 1409990.0 280.05777 1759214.0 298.068024 1148855.375 298.094849 46325.378906 316.040009 99732.3125 316.078766 4997638.0 334.088989 937617.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345112 PEPMASS=462.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H24N3O11PS/c17-7(5-27-28(24,25)26)3-14-8(13(22)23)1-2-10(18)16-9(6-29)12(21)15-4-11(19)20/h7-9,14,17,29H,1-6H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H2,24,25,26) INCHIAUX=ZIVLDRRLLGVNNQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345112 SCANS=2085 55.504761 2152.801514 68.422333 2200.811768 76.02211 5735.028809 84.044983 4793.456543 92.549927 7997.708984 98.060638 2939.602783 100.039574 4147.588867 112.075882 3732.231689 114.055077 6328.63623 122.84494 3224.324219 130.049927 20223.111328 137.637314 2336.468994 140.070053 4137.367188 142.032166 6765.059082 142.049805 18051.804688 144.010788 3689.055176 144.047134 5976.118164 146.043304 7127.820312 155.45134 2666.474365 158.081619 4636.200195 162.022003 14736.837891 168.064743 15814.617188 172.036865 4389.225586 179.048019 15463.449219 183.61763 2460.38916 185.092453 3284.177002 186.063004 2032.489746 186.075958 89474.773438 190.053207 33048.167969 191.055923 4966.223145 192.04924 67376.3125 192.069061 15647.066406 210.052002 5457.188965 245.059311 11855.908203 284.053192 11113.944336 288.028809 7017.249023 289.085022 10197.211914 290.024353 11304.329102 290.046021 16362.806641 291.063324 14177.939453 360.853699 2928.131348 364.117401 31160.931641 387.06076 7036.568848 455.422394 2783.039795 462.097351 14969.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016345113 PEPMASS=462.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H24N3O11PS/c17-7(5-27-28(24,25)26)3-14-8(13(22)23)1-2-10(18)16-9(6-29)12(21)15-4-11(19)20/h7-9,14,17,29H,1-6H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H2,24,25,26) INCHIAUX=ZIVLDRRLLGVNNQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345113 SCANS=2086 50.242081 3090.205566 50.596161 2503.772217 51.343559 19724.111328 59.870621 3363.587646 68.050369 4654.033691 74.060738 27529.259766 76.022179 46901.898438 84.045059 35551.847656 86.991081 3295.714111 88.02169 6556.17041 92.549469 14794.532227 92.555687 5349.453125 98.060043 4794.196777 109.491859 3473.037109 112.075867 21661.84375 114.037788 4355.284668 114.055237 59662.949219 116.016747 36041.203125 122.059952 3836.069336 128.042633 3344.898193 130.049896 87346.257812 140.059479 5460.353516 140.070511 144584.59375 142.032196 205548.921875 142.04953 129742.898438 142.05899 1927.454468 144.011322 40327.003906 156.066116 4276.071289 158.081161 16039.93457 162.02179 150025.671875 162.035461 6779.804199 165.05806 3518.23584 167.081024 6593.616211 168.065399 33841.171875 170.026917 121361.03125 170.041489 6851.062988 172.021652 5775.307617 172.036743 153442.109375 179.048401 135714.15625 185.091965 38020.8125 186.041382 12995.244141 186.048431 10014.308594 186.075989 1879334.375 186.110519 14522.02832 188.037308 16200.568359 188.05426 4189.531738 191.048447 12949.745117 192.050232 3315.491699 199.053757 35854.003906 202.052353 4342.000977 204.086838 9135.117188 210.052704 7421.825684 216.031616 4911.351074 217.064407 5529.070312 220.036987 15388.855469 227.047989 21535.824219 233.056244 3730.609863 243.079086 9714.19043 245.058701 179759.171875 245.084274 4974.202148 245.096817 4791.631836 250.342041 4097.461914 256.057159 19195.595703 266.042328 90005.617188 271.07547 4831.179199 273.053284 32342.472656 284.052765 81318.210938 289.084991 142460.890625 290.046356 4347.728027 291.039734 4057.51123 291.064209 165564.4375 307.095428 5681.032715 341.056335 6220.29834 346.106567 19170.412109 348.182953 4232.797852 364.080109 2766.047607 364.116638 168192.203125 364.730896 3829.897705 369.049622 30524.001953 382.126434 8004.489746 387.061646 127882.53125 387.112274 4271.924316 444.084595 22952.480469 462.093781 383426.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016345114 PEPMASS=484.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H24N3O11PS/c17-7(5-27-28(24,25)26)3-14-8(13(22)23)1-2-10(18)16-9(6-29)12(21)15-4-11(19)20/h7-9,14,17,29H,1-6H2,(H,15,21)(H,16,18)(H,19,20)(H,22,23)(H2,24,25,26) INCHIAUX=ZIVLDRRLLGVNNQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345114 SCANS=2087 51.53994 2025.908325 53.27914 2203.369385 53.78606 8208.886719 56.21627 2114.303467 57.05558 2192.691895 57.716389 2212.025635 67.917809 2824.9375 92.547958 2364.35376 92.553177 9974.84668 114.701637 2784.5979 137.217453 3006.626465 180.063339 4548.77832 186.075958 11616.904297 194.019058 5488.343262 201.030548 11366.467773 207.073227 4103.811035 208.058044 42833.597656 226.06813 8884.130859 252.749329 2676.099121 256.022522 3743.925293 267.04071 13787.279297 267.968445 3123.30542 285.051605 11477.244141 288.023682 21369.304688 298.085938 3038.075928 302.208801 2900.049561 306.034698 32060.753906 312.09729 3243.468994 313.0466 17322.345703 329.075134 4963.307129 342.109711 5238.574219 343.543213 2974.533691 358.104401 11236.94043 368.089111 8924.222656 372.604279 3116.037842 386.09903 104714.109375 404.110291 26946.681641 466.065643 20995.503906 484.002838 4188.418457 484.075378 173576.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016345115 PEPMASS=290.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H16NO7PS/c9-5(4-15-16(12,13)14)3-8-6(1-2-17)7(10)11/h5-6,8-9,17H,1-4H2,(H,10,11)(H2,12,13,14)/t5?,6-/m0/s1 INCHIAUX=QZZMRSLTWAOWSI-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345115 SCANS=2088 56.050259 155802.953125 56.933731 111399.3125 57.00148 102417.039062 69.989861 109288.085938 73.011414 344357.90625 74.060631 416167.75 88.040077 625633.375 90.03759 315490.0625 92.553169 216487.296875 98.984627 154032.125 100.039742 304305.71875 102.037582 2779251.75 106.925308 130511.539062 112.076073 3042399.0 116.052902 303298.375 120.048302 119995.75 124.375366 156380.546875 128.053009 506761.40625 130.032104 203915.5 130.086258 174738.234375 146.063324 14960224.0 148.042572 2723240.5 153.644669 135238.890625 158.080826 299550.40625 162.057907 133283.65625 164.073914 2393518.75 165.348785 122810.625 174.058151 3070957.5 192.033371 148576.953125 192.040924 958684.375 192.068726 39636044.0 199.474258 139148.9375 210.052383 13116605.0 244.039948 4317243.5 254.024017 155015.953125 272.034882 591162.5 290.04538 13192680.0 293.201355 141223.203125 295.076752 137988.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016345116 PEPMASS=312.028 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H16NO7PS/c9-5(4-15-16(12,13)14)3-8-6(1-2-17)7(10)11/h5-6,8-9,17H,1-4H2,(H,10,11)(H2,12,13,14)/t5?,6-/m0/s1 INCHIAUX=QZZMRSLTWAOWSI-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345116 SCANS=2089 57.444881 1586.467773 58.857861 1621.31604 69.098869 1845.995483 85.531769 2132.718994 92.551613 3205.513672 102.03743 1934.951904 120.966454 24475.488281 129.637634 2055.09668 146.063095 3258.838135 148.042038 2682.174805 164.074005 4368.085938 168.039017 2068.864746 178.533569 2126.075684 186.05629 12452.822266 192.069199 14042.154297 194.018539 10595.787109 196.04068 11947.87793 214.050598 119789.375 232.034561 5563.701172 232.061447 14094.417969 294.016663 19243.087891 312.027374 100251.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016345117 PEPMASS=187.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNCC(O)COP(=O)(O)O INCHI=InChI=1S/C3H11N2O5P/c4-5-1-3(6)2-10-11(7,8)9/h3,5-6H,1-2,4H2,(H2,7,8,9) INCHIAUX=PQMWZLXKAZIDGG-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345117 SCANS=2090 60.045101 6963.423828 71.06115 5683.328613 82.94651 1520.000854 86.097137 4499.792969 89.071533 421928.0 92.549988 2037.747314 100.112572 4245.960449 114.09185 2045.519775 119.975403 6291.564941 128.106827 10780.208984 145.133194 12751.473633 169.060944 3409.39502 187.047958 16618.951172 187.071823 5016.510742 187.144852 7495.638672 187.161514 2740.364502 END IONS BEGIN IONS TITLE=CCMSLIB00016345118 PEPMASS=209.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNCC(O)COP(=O)(O)O INCHI=InChI=1S/C3H11N2O5P/c4-5-1-3(6)2-10-11(7,8)9/h3,5-6H,1-2,4H2,(H2,7,8,9) INCHIAUX=PQMWZLXKAZIDGG-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345118 SCANS=2091 67.289742 1609.215942 74.516731 1528.416748 89.071671 2728.119141 89.138573 1547.499268 90.631866 1631.379639 92.549759 4290.136719 92.555107 3496.969971 100.326889 1829.702148 111.053391 8196.53418 120.95726 2294.323486 120.966339 85115.375 120.979713 1910.844482 150.091553 36312.636719 151.075058 2042.449829 164.107407 1859.797363 192.1026 2165.625244 209.029922 5448.512695 209.149078 5134.704102 END IONS BEGIN IONS TITLE=CCMSLIB00016345119 PEPMASS=377.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H21N2O9PS/c11-7(9(14)15)5-23-2-1-8(10(16)17)12-3-6(13)4-21-22(18,19)20/h6-8,12-13H,1-5,11H2,(H,14,15)(H,16,17)(H2,18,19,20)/t6?,7-,8+/m1/s1 INCHIAUX=AMGYMDHIAAEVLG-VVXQKDJTSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345119 SCANS=2092 53.712749 18714.644531 56.050331 32002.544922 59.474098 19352.853516 61.131401 17152.917969 63.321831 19519.482422 65.965233 20760.242188 68.551369 19173.068359 74.060753 191822.484375 88.016777 44291.046875 88.022133 849858.875 88.039673 41602.6875 92.552673 78847.03125 93.06105 26403.623047 96.171417 21804.78125 97.187317 20717.875 100.075974 171364.671875 112.076134 143321.3125 126.054657 47454.796875 134.027023 3993765.5 136.042374 65298.15625 144.065475 291523.4375 146.026978 236154.84375 154.026184 51708.980469 160.041977 110713.882812 162.02121 66678.742188 162.057953 27593.349609 172.021866 41145.191406 172.036713 1043228.4375 178.052887 215980.78125 180.041641 75804.75 182.234741 23157.796875 190.05304 421618.75 190.571594 21181.214844 192.041428 23978.109375 192.06897 29731.539062 198.052338 557738.625 206.048645 32319.089844 210.05217 371525.09375 212.521759 25035.068359 212.890823 22668.746094 230.025101 28252.572266 235.074509 30855.314453 242.043259 122817.976562 258.020355 130792.984375 263.66449 23253.083984 268.277191 22767.337891 270.018616 63962.652344 276.029785 404271.75 279.100616 1652881.875 288.029144 180049.421875 359.066742 602715.0625 377.077179 1913387.75 396.589935 26064.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016345120 PEPMASS=399.059 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H21N2O9PS/c11-7(9(14)15)5-23-2-1-8(10(16)17)12-3-6(13)4-21-22(18,19)20/h6-8,12-13H,1-5,11H2,(H,14,15)(H,16,17)(H2,18,19,20)/t6?,7-,8+/m1/s1 INCHIAUX=AMGYMDHIAAEVLG-VVXQKDJTSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345120 SCANS=2093 52.84462 2140.14209 56.928879 2083.327637 60.634491 2473.514648 79.212486 2276.510254 89.493317 2209.546875 92.550858 11327.515625 102.055313 3373.782227 120.966164 10763.96875 156.00853 18892.632812 182.024445 5137.938477 184.00502 4949.605957 190.052917 5336.199219 194.019424 18122.425781 212.035095 15418.93457 230.045792 4894.053223 256.060638 7657.271973 273.087189 2945.621094 291.999634 3812.060547 301.082703 44827.59375 310.011414 29211.865234 319.092316 6721.356934 381.049255 9728.415039 395.690735 2514.674316 399.006744 5245.813477 399.059326 106896.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016345121 PEPMASS=377.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NCC(O)COP(=O)(O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H21N2O9PS/c11-7(9(14)15)1-2-23-5-8(10(16)17)12-3-6(13)4-21-22(18,19)20/h6-8,12-13H,1-5,11H2,(H,14,15)(H,16,17)(H2,18,19,20)/t6?,7-,8+/m0/s1 INCHIAUX=JEWQLALPDFWBGU-ZHFSPANRSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345121 SCANS=2094 53.712749 18714.644531 56.050331 32002.544922 59.474098 19352.853516 61.131401 17152.917969 63.321831 19519.482422 65.965233 20760.242188 68.551369 19173.068359 74.060753 191822.484375 88.016777 44291.046875 88.022133 849858.875 88.039673 41602.6875 92.552673 78847.03125 93.06105 26403.623047 96.171417 21804.78125 97.187317 20717.875 100.075974 171364.671875 112.076134 143321.3125 126.054657 47454.796875 134.027023 3993765.5 136.042374 65298.15625 144.065475 291523.4375 146.026978 236154.84375 154.026184 51708.980469 160.041977 110713.882812 162.02121 66678.742188 162.057953 27593.349609 172.021866 41145.191406 172.036713 1043228.4375 178.052887 215980.78125 180.041641 75804.75 182.234741 23157.796875 190.05304 421618.75 190.571594 21181.214844 192.041428 23978.109375 192.06897 29731.539062 198.052338 557738.625 206.048645 32319.089844 210.05217 371525.09375 212.521759 25035.068359 212.890823 22668.746094 230.025101 28252.572266 235.074509 30855.314453 242.043259 122817.976562 258.020355 130792.984375 263.66449 23253.083984 268.277191 22767.337891 270.018616 63962.652344 276.029785 404271.75 279.100616 1652881.875 288.029144 180049.421875 359.066742 602715.0625 377.077179 1913387.75 396.589935 26064.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016345122 PEPMASS=399.059 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NCC(O)COP(=O)(O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H21N2O9PS/c11-7(9(14)15)1-2-23-5-8(10(16)17)12-3-6(13)4-21-22(18,19)20/h6-8,12-13H,1-5,11H2,(H,14,15)(H,16,17)(H2,18,19,20)/t6?,7-,8+/m0/s1 INCHIAUX=JEWQLALPDFWBGU-ZHFSPANRSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345122 SCANS=2095 52.84462 2140.14209 56.928879 2083.327637 60.634491 2473.514648 79.212486 2276.510254 89.493317 2209.546875 92.550858 11327.515625 102.055313 3373.782227 120.966164 10763.96875 156.00853 18892.632812 182.024445 5137.938477 184.00502 4949.605957 190.052917 5336.199219 194.019424 18122.425781 212.035095 15418.93457 230.045792 4894.053223 256.060638 7657.271973 273.087189 2945.621094 291.999634 3812.060547 301.082703 44827.59375 310.011414 29211.865234 319.092316 6721.356934 381.049255 9728.415039 395.690735 2514.674316 399.006744 5245.813477 399.059326 106896.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016345123 PEPMASS=280.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)CC(O)COP(=O)(O)O INCHI=InChI=1S/C9H18N3O5P/c1-12(3-2-8-4-10-7-11-8)5-9(13)6-17-18(14,15)16/h4,7,9,13H,2-3,5-6H2,1H3,(H,10,11)(H2,14,15,16) INCHIAUX=BHYNREHFWHAEAL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345123 SCANS=2096 56.217941 5696.304199 73.16304 6478.244629 77.200813 6566.973145 82.895027 6740.22168 86.060669 129913.257812 92.551239 43287.355469 97.076523 227920.234375 109.065193 8533.527344 109.068672 13153.191406 109.076347 477564.53125 109.08197 9661.926758 121.076622 8983.661133 126.102676 145728.484375 138.10257 271140.09375 152.118134 122786.46875 164.118195 208710.0625 164.131409 15520.552734 182.128738 1026196.9375 184.036438 20245.447266 200.139206 1269376.875 262.066681 11582.826172 262.09494 410476.03125 262.123932 13920.708984 280.105377 1554811.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345124 PEPMASS=280.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)CC(O)COP(=O)(O)O INCHI=InChI=1S/C9H18N3O5P/c1-12(3-2-8-4-10-7-11-8)5-9(13)6-17-18(14,15)16/h4,7,9,13H,2-3,5-6H2,1H3,(H,10,11)(H2,14,15,16) INCHIAUX=BHYNREHFWHAEAL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345124 SCANS=2097 56.416279 9760.333008 59.556011 10151.817383 67.498993 11409.40918 74.154678 14886.461914 86.055603 15086.441406 86.060623 235161.21875 92.550423 25858.958984 92.555527 14591.474609 97.076492 321114.96875 97.691841 11195.919922 103.391907 11979.016602 107.730263 11301.44043 109.068718 26646.457031 109.076332 782562.875 109.082008 12478.583008 109.084137 10787.693359 121.076103 17152.609375 126.102699 250767.84375 138.102432 415728.875 152.118256 189008.3125 153.152206 12623.405273 164.118088 368641.8125 182.128723 1668351.375 184.036728 21278.314453 187.9841 13436.556641 200.139175 2007279.5 231.369888 13024.443359 262.09491 742301.9375 280.105316 2545970.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345125 PEPMASS=280.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)CC(O)COP(=O)(O)O INCHI=InChI=1S/C9H18N3O5P/c1-12(3-2-8-4-10-7-11-8)5-9(13)6-17-18(14,15)16/h4,7,9,13H,2-3,5-6H2,1H3,(H,10,11)(H2,14,15,16) INCHIAUX=BHYNREHFWHAEAL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345125 SCANS=2098 60.888149 67170.648438 63.09161 57475.390625 66.481331 60093.476562 67.757767 67733.203125 86.060631 1791149.25 92.549889 245055.265625 97.07653 2300823.25 107.378464 69888.421875 108.719131 75562.125 109.07634 5865620.5 126.10276 1772334.0 130.688477 82507.8125 138.10257 2938163.0 152.118134 1539419.0 164.118195 2633418.25 164.128891 52683.738281 182.128769 13063383.0 184.036789 278680.84375 200.139267 15798875.0 262.065735 130629.445312 262.094971 5293852.0 262.124268 117684.3125 280.105408 20475152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345126 PEPMASS=302.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)CC(O)COP(=O)(O)O INCHI=InChI=1S/C9H18N3O5P/c1-12(3-2-8-4-10-7-11-8)5-9(13)6-17-18(14,15)16/h4,7,9,13H,2-3,5-6H2,1H3,(H,10,11)(H2,14,15,16) INCHIAUX=BHYNREHFWHAEAL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345126 SCANS=2099 53.460251 24116.839844 62.148079 29220.867188 66.490669 33854.390625 69.240219 25376.818359 86.060661 675244.875 91.127258 30910.054688 92.551819 79602.773438 97.07666 159225.21875 105.124367 33415.550781 109.076462 577601.8125 116.470558 31127.453125 117.988678 34888.707031 120.966667 34332.917969 126.102409 161836.578125 138.1026 360450.21875 148.084076 57618.570312 150.988205 32065.125 160.084854 186464.203125 164.11821 276451.9375 174.100174 202178.359375 182.128784 6033449.5 182.145752 82036.195312 186.10025 147228.015625 200.139267 2554515.0 204.110733 5847712.5 222.12117 2064608.875 284.076752 2447913.5 302.087341 4757877.5 312.719818 38570.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016345127 PEPMASS=324.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H18N3O7P/c1-13-6-11-3-7(13)2-9(10(15)16)12-4-8(14)5-20-21(17,18)19/h3,6,8-9,12,14H,2,4-5H2,1H3,(H,15,16)(H2,17,18,19)/t8?,9-/m0/s1 INCHIAUX=YBGYJARVUZFIFK-GKAPJAKFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345127 SCANS=2100 51.615791 273644.65625 55.81971 368110.90625 57.24062 389145.0 58.068069 365636.46875 86.060661 7081040.0 88.726067 360449.40625 92.551743 3408251.25 96.068802 3134663.5 97.07653 21945260.0 104.071053 1486659.5 106.065041 407306.125 109.07637 7709696.5 123.092003 901234.0 124.087013 5264541.5 125.071342 724555.875 125.094933 1972507.5 130.049759 2758483.25 135.879272 356530.90625 138.102478 453541.59375 150.055511 601335.5 152.118271 920159.9375 153.065903 4800941.0 158.971924 383369.03125 166.026871 425531.1875 170.092667 496819.8125 170.414566 392949.75 182.128799 5014821.0 184.036865 2790743.0 198.123871 4302783.0 200.124313 319118.65625 200.139313 16055984.0 224.650085 405330.59375 226.096375 429231.125 226.118378 7973866.5 228.026596 783635.875 244.129044 47514472.0 260.078186 744604.0625 262.094666 1508326.5 262.30661 393369.78125 278.090485 1383293.375 280.105652 602798.875 306.056244 439475.875 306.084442 18341054.0 308.939819 384443.1875 324.095184 73720776.0 349.751495 400568.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345128 PEPMASS=246.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C6H16NO5PS/c1-14-3-2-7-4-6(8)5-12-13(9,10)11/h6-8H,2-5H2,1H3,(H2,9,10,11) INCHIAUX=IPJUMFLIVMMADB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345128 SCANS=2101 57.075562 6071.103027 69.543877 6458.695801 75.027023 1729990.125 76.674713 6545.486816 78.899017 5958.567383 88.094948 6141.906738 92.420372 8418.360352 92.549423 10059.256836 92.554192 12269.212891 132.796539 8989.523438 148.07901 306026.90625 148.31926 7320.933594 246.055649 714301.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016345129 PEPMASS=268.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C6H16NO5PS/c1-14-3-2-7-4-6(8)5-12-13(9,10)11/h6-8H,2-5H2,1H3,(H2,9,10,11) INCHIAUX=IPJUMFLIVMMADB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345129 SCANS=2102 52.11887 3501.876465 55.76054 3357.216553 68.318916 4294.573242 75.027023 424531.34375 75.030586 7007.699707 75.945137 3921.903564 90.971817 9049.291016 90.977211 127478.640625 90.982872 6970.196289 92.548286 6403.969238 92.553574 13748.741211 116.070953 8784.212891 120.048309 5857.192871 120.966278 598524.375 128.070679 7079.218262 129.517029 4616.691895 130.068512 12543.023438 133.101135 7894.643555 136.061646 5269.509766 138.054947 4793.060059 138.976715 14959.679688 148.054459 6558.791992 148.078949 980907.9375 156.063538 4527.164062 158.964081 82397.8125 160.097 32451.669922 163.485397 3844.249512 166.089279 29918.703125 170.060852 1717212.75 174.07608 7585.021484 176.974945 8860.415039 176.991791 11064.338867 184.096497 34666.667969 188.071274 73143.304688 194.985123 36366.40625 214.107056 40071.28125 215.069 4218.98584 232.117752 66064.898438 240.005798 8986.229492 250.026901 124051.242188 250.128265 217039.9375 262.233795 4580.432617 268.037659 934832.0 268.137909 76963.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016345130 PEPMASS=285.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H21N2O6P/c1-8(12)11-5-3-2-4-10-6-9(13)7-17-18(14,15)16/h9-10,13H,2-7H2,1H3,(H,11,12)(H2,14,15,16) INCHIAUX=VKWLZEGHUKHHRZ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345130 SCANS=2103 50.575409 2026.012451 58.648949 1818.314331 66.462517 2215.363037 72.08149 2750.919434 74.060783 2539.717041 84.081131 5573.741211 85.084579 4072.111572 96.081039 4390.30127 97.08429 11634.791016 97.972961 2546.730225 111.100014 5945.124023 114.091553 32690.277344 115.094917 11045.780273 123.099907 3902.620361 128.106888 6753.679199 140.106827 46277.390625 141.110367 229990.234375 142.086029 4493.941895 143.089691 21163.023438 143.118103 10266.566406 154.026169 3315.699707 159.121246 7638.774414 169.105331 16900.996094 169.133575 2376.414062 175.057785 2675.634521 177.424362 2346.981201 186.11203 5374.06543 187.115875 358206.625 187.142105 71716.03125 205.154663 7215.777344 221.07637 15519.017578 237.014481 4029.093506 238.083633 56803.6875 238.107346 2881.617676 239.086914 418017.625 267.012085 3609.357178 267.08432 2504.789307 267.110535 7227.566406 267.135742 5203.503418 285.09256 295414.9375 285.12146 52117.914062 285.301422 4824.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016345131 PEPMASS=230.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCCO INCHI=InChI=1S/C6H16NO6P/c8-3-1-2-7-4-6(9)5-13-14(10,11)12/h6-9H,1-5H2,(H2,10,11,12) INCHIAUX=TUDJDAIDWZILBO-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345131 SCANS=2104 57.887169 2343.907715 58.065899 3637.498779 61.011429 8065.858887 63.04071 2233.019287 65.534302 2118.778564 70.065933 20843.744141 72.045097 67738.914062 84.081482 3143.26123 86.060516 10639.52832 86.097458 4074.655518 88.07621 41807.6875 88.081398 3206.477051 92.552994 4817.931152 101.890671 2876.603516 109.076591 3710.793213 109.598373 2762.477051 114.037247 3905.642578 114.091537 47840.425781 115.094688 11959.754883 123.491707 2913.059814 124.370567 2707.727783 132.04776 239104.484375 132.055618 4764.732422 132.101868 1065624.5 132.121918 17930.113281 150.112427 6439.016113 150.132019 3610.126953 171.148148 3503.650391 194.057007 3119.89209 212.06813 34118.925781 212.087509 4667.873047 213.072205 3748.787109 222.866898 3018.196289 230.028992 7816.985352 230.078522 614168.8125 230.097153 34867.871094 230.14949 9999.998047 230.2332 4471.305664 253.135239 3040.311035 END IONS BEGIN IONS TITLE=CCMSLIB00016345132 PEPMASS=252.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCCO INCHI=InChI=1S/C6H16NO6P/c8-3-1-2-7-4-6(9)5-13-14(10,11)12/h6-9H,1-5H2,(H2,10,11,12) INCHIAUX=TUDJDAIDWZILBO-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345132 SCANS=2105 51.85289 7095.149414 51.913849 8133.089355 56.254429 7993.590332 60.992081 7736.353027 70.065804 12493.674805 72.543709 7743.498047 84.044991 19160.765625 85.048599 19213.169922 88.076263 18205.140625 92.551247 36815.601562 114.091667 40061.371094 120.957298 15706.673828 120.966278 574317.8125 120.97538 13185.600586 122.027161 43295.890625 123.030502 10572.044922 130.050262 11609.561523 131.053467 14648.501953 132.04808 20604.746094 132.101913 2514347.75 132.122391 19506.625 138.97728 11288.927734 150.112442 53952.117188 154.029572 84850.242188 154.083725 2691755.5 172.094223 108665.953125 176.991165 15022.540039 189.040619 13665.260742 224.926559 9440.44043 234.05011 363112.5 234.249771 9694.023438 235.046097 14169.386719 252.060333 2228941.0 252.217712 16801.429688 252.242508 19043.740234 265.52179 9169.361328 272.625793 9246.064453 END IONS BEGIN IONS TITLE=CCMSLIB00016345133 PEPMASS=243.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H19N2O5P/c8-3-1-2-4-9-5-7(10)6-14-15(11,12)13/h7,9-10H,1-6,8H2,(H2,11,12,13) INCHIAUX=ROHCLWADFFJVFD-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345133 SCANS=2106 64.544197 20806.451172 66.30217 20658.130859 72.081551 2835223.75 72.084557 57520.34375 74.060791 62428.847656 84.081383 273051.1875 92.551064 85132.234375 110.096611 77509.1875 128.107086 3295648.75 132.205826 18969.09375 143.031509 52803.300781 145.13385 110528.734375 163.144302 103139.234375 172.036774 289149.90625 195.929916 21351.71875 202.068665 320388.78125 208.073151 305346.46875 224.918793 21439.982422 225.099335 98275.117188 226.083679 2524931.5 243.110229 2818723.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345134 PEPMASS=265.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H19N2O5P/c8-3-1-2-4-9-5-7(10)6-14-15(11,12)13/h7,9-10H,1-6,8H2,(H2,11,12,13) INCHIAUX=ROHCLWADFFJVFD-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345134 SCANS=2107 72.081497 176323.96875 78.047203 6287.561035 84.081451 36630.878906 86.097099 13905.780273 92.548462 10553.063477 92.554459 20166.205078 92.784737 6873.09668 93.159653 6643.549316 96.042473 12825.12793 110.096687 24020.392578 120.96627 212973.484375 125.190086 7387.368164 128.107056 1024448.625 137.105042 10692.871094 145.133514 519321.75 146.117355 19186.330078 163.123016 16938.152344 163.143982 110479.492188 167.115402 977301.6875 174.637833 7215.744629 176.00827 35190.304688 180.148773 20192.435547 185.125931 32764.478516 194.018967 130132.976562 230.054993 70216.054688 247.081711 255645.203125 248.06514 51723.703125 265.092133 1037513.6875 265.173065 9753.600586 265.238403 125253.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016345135 PEPMASS=316.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H18NO7PS/c1-2-3-19-6-8(9(12)13)10-4-7(11)5-17-18(14,15)16/h2,7-8,10-11H,1,3-6H2,(H,12,13)(H2,14,15,16)/t7?,8-/m0/s1 INCHIAUX=BGEHKDSRTHOHAI-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345135 SCANS=2108 58.995819 57269.617188 62.685471 39996.375 64.835533 33376.691406 73.011414 6933272.5 74.057167 65851.695312 74.060799 511133.4375 80.261124 38218.140625 83.220917 35976.632812 84.044952 176658.96875 86.006363 60527.828125 86.060661 72268.46875 86.990623 98299.664062 92.554588 94184.203125 93.907082 40813.015625 96.044693 97656.34375 97.052902 36913.65625 98.8592 41279.171875 98.98484 55158.058594 99.026688 97914.8125 102.037422 146630.640625 102.53495 38967.335938 104.964897 38402.316406 112.021759 224142.21875 128.052826 53007.875 130.032242 1261214.25 132.011444 130192.796875 132.047348 75785.921875 139.26033 45774.011719 144.065506 310847.9375 145.008057 182782.203125 145.012634 119694.84375 145.031738 23408442.0 148.042618 162998.109375 154.02623 134455.453125 158.027344 121660.1875 166.026321 1113367.125 172.021713 59179.605469 172.036865 2686817.0 172.078583 131235.046875 174.058289 400936.625 176.03743 921999.625 179.315414 41051.039062 181.734131 42859.199219 184.037292 191611.515625 184.054871 37937.457031 190.089661 134425.078125 191.871078 38827.480469 194.020462 77365.101562 200.073746 108501.101562 209.997772 105926.03125 218.084427 7051048.0 228.008743 2535146.75 240.496933 43520.207031 242.042114 86011.335938 253.884521 37759.066406 270.055695 1547573.5 274.014099 146395.9375 298.050262 66182.75 316.061157 4370367.0 316.089691 76452.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016345136 PEPMASS=338.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H18NO7PS/c1-2-3-19-6-8(9(12)13)10-4-7(11)5-17-18(14,15)16/h2,7-8,10-11H,1,3-6H2,(H,12,13)(H2,14,15,16)/t7?,8-/m0/s1 INCHIAUX=BGEHKDSRTHOHAI-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch5_P7_E9.mzML:scan:2582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345136 SCANS=2109 51.107471 2676.503906 62.19413 3068.538574 63.46917 2879.002686 71.686012 3267.281738 73.011353 8238.578125 76.764137 3182.11499 87.1856 3348.568604 92.553658 5336.341309 95.010597 10465.741211 96.04245 20280.896484 100.076141 8831.412109 106.605263 3635.571533 114.053078 4693.594238 120.196281 3263.376709 120.957489 5291.141602 120.966347 174297.125 120.97393 3792.552979 120.975197 6268.894531 130.032486 4622.787109 132.048065 3960.276123 136.970596 3351.63501 138.976425 4421.643555 139.018692 13089.741211 145.031784 47894.335938 167.013657 408103.375 167.02417 7586.616211 167.028442 9184.693359 172.078781 5430.707031 176.00824 12801.311523 176.037125 3916.767822 194.01886 740973.6875 194.056625 5360.409668 196.097824 4988.699707 212.07132 70089.375 218.083954 20871.789062 240.041458 7957.827637 240.066299 207614.421875 240.120682 4753.618652 252.005295 8375.96875 258.076904 82984.765625 258.146027 4275.188477 274.027435 3915.623047 292.037292 13971.244141 320.032715 71947.640625 338.042908 520857.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016345137 PEPMASS=309.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H28N2O6/c1-9(18)14-5-3-2-4-6-15-10(7-16)12(20)13(21)11(19)8-17/h10-13,15-17,19-21H,2-8H2,1H3,(H,14,18)/t10?,11-,12-,13-/m1/s1 INCHIAUX=UDTLEIKJLGOAFE-KIGPFUIMSA-N PUBMED=fructose_Amine_batch3_P3_D12.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345137 SCANS=2110 56.949131 2207.098389 60.045219 2461.797852 69.033943 6135.32959 69.070549 6440.112305 72.045036 23009.453125 77.299133 4906.852051 79.484993 2296.145508 81.033981 4754.900391 83.049622 7779.649414 84.08136 30128.539062 85.028938 5145.901367 86.091743 5064.69873 86.09697 98062.773438 89.228554 2545.54834 90.971718 6008.48291 90.977158 82459.96875 92.548843 6316.346191 92.554649 5486.540039 95.007347 2654.891846 95.457642 2414.257568 98.096863 69762.976562 99.04454 5449.726562 104.992653 76640.140625 111.044197 12808.893555 112.112167 8709.086914 114.258003 2641.299561 117.065048 2171.294434 124.112228 3656.707031 126.091454 22022.988281 128.10701 246441.171875 128.114761 2736.533936 129.054153 10615.655273 135.148453 2441.848877 136.112061 13487.696289 140.106598 4323.90625 142.122452 6166.333008 145.133392 99317.867188 146.08107 3645.638916 147.065323 3388.790039 148.111908 9877.413086 150.127319 4230.45166 153.138123 10560.041992 157.133408 94416.398438 158.963867 32665.830078 164.09166 25706.580078 167.861496 2525.063721 169.133972 4071.909424 171.148743 10276.574219 172.979614 93583.125 178.122391 9093.96875 180.101135 4538.36084 182.102142 13035.532227 183.149307 20668.154297 187.143921 106771.171875 195.148895 15844.621094 199.144272 4602.473633 201.159424 6567.285645 209.163376 6199.424316 211.143768 6156.768555 214.143646 9792.097656 225.158829 7532.055664 226.952133 5764.21582 232.154053 59836.660156 237.159012 13077.899414 240.967026 21946.824219 247.103119 14652.956055 249.181458 3949.933594 250.16568 4471.714844 255.169968 8404.292969 273.180573 77789.929688 291.190918 672625.0625 309.127899 13684.022461 309.143585 10675.555664 309.201447 2299195.0 309.275696 14451.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016345138 PEPMASS=331.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H28N2O6/c1-9(18)14-5-3-2-4-6-15-10(7-16)12(20)13(21)11(19)8-17/h10-13,15-17,19-21H,2-8H2,1H3,(H,14,18)/t10?,11-,12-,13-/m1/s1 INCHIAUX=UDTLEIKJLGOAFE-KIGPFUIMSA-N PUBMED=fructose_Amine_batch3_P3_D12.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345138 SCANS=2111 64.198982 2298.056396 68.034592 2181.878662 70.52829 2820.595459 71.982773 4129.553223 82.793793 8944.989258 82.798172 3414.615234 86.01532 11645.480469 90.977127 152793.90625 90.982147 2185.990479 91.054901 5516.447754 92.549057 3498.28125 92.554024 4415.160156 104.992554 2862.566895 128.107086 3710.102783 145.133423 43614.257812 158.963913 140240.40625 158.974548 2428.343994 164.501633 2919.463623 167.11528 47600.085938 168.5392 3013.704834 187.057388 18077.275391 206.040237 5461.143066 207.956284 10820.074219 209.125977 8745.193359 211.140976 3736.65918 212.102356 7103.897949 221.989044 9277.610352 226.951004 79853.742188 284.340759 2878.194824 313.173065 8305.12793 331.100311 31209.128906 331.118225 33880.597656 331.183289 4873217.5 331.247131 25207.394531 331.26593 32871.28125 331.289398 11827.52832 END IONS BEGIN IONS TITLE=CCMSLIB00016345139 PEPMASS=306.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20NO9P/c10-3-5(7(13)8(14)6(12)4-11)9-1-2-18-19(15,16)17/h5-14H,1-4H2,(H2,15,16,17)/t5?,6-,7-,8-/m1/s1 INCHIAUX=BVKQLXRLTGMGQN-UIYHXYAWSA-N PUBMED=fructose_Amine_batch3_P3_D12.mzML:scan:1882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345139 SCANS=2112 67.810623 1859.204224 69.034081 5225.537109 77.687881 1945.360718 81.033989 2402.258057 83.049591 3522.25708 86.060516 20245.529297 88.07608 5479.648438 90.614571 2010.684448 92.551178 4789.018555 98.060493 7999.951172 99.04464 4109.983887 100.075729 2982.196777 104.070869 4840.321777 111.044693 3070.599854 116.070717 7794.068848 120.966217 10498.279297 121.064537 2610.652832 124.075333 2338.285889 128.07048 3099.272217 129.054626 5437.386719 132.081223 2872.118896 142.086487 9424.44043 151.074295 3559.404053 154.085449 3291.635742 164.008194 10274.0625 164.091293 2314.236084 165.011536 8132.741211 172.096054 11134.243164 189.007324 3574.591553 190.107239 123388.148438 190.124786 4847.555176 208.077332 3921.807373 208.117752 608173.1875 226.129013 3420.02002 247.322281 2270.959717 254.014999 2194.39624 265.021851 3569.119385 280.833099 2306.745117 288.083099 12931.192383 306.094269 381779.5625 306.241943 12046.804688 306.277283 5412.641113 306.498352 2718.09668 END IONS BEGIN IONS TITLE=CCMSLIB00016345140 PEPMASS=328.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20NO9P/c10-3-5(7(13)8(14)6(12)4-11)9-1-2-18-19(15,16)17/h5-14H,1-4H2,(H2,15,16,17)/t5?,6-,7-,8-/m1/s1 INCHIAUX=BVKQLXRLTGMGQN-UIYHXYAWSA-N PUBMED=fructose_Amine_batch3_P3_D12.mzML:scan:1895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345140 SCANS=2113 59.239868 1772.195679 61.263962 1899.606201 63.45158 1861.193481 73.851418 1768.431519 78.871063 2094.568115 81.034027 12937.569336 81.504288 2594.0625 92.552277 3779.642334 108.907318 1897.676514 124.937569 5369.532715 134.310669 2126.655518 151.075363 3417.230469 180.101547 5855.665039 181.430374 1944.992798 185.99054 7836.89209 186.993347 7504.816895 192.023758 2705.599365 207.972702 2777.585205 208.117538 35854.4375 230.099533 108615.164062 248.10936 6708.916504 293.246216 4690.456055 302.551147 2199.818115 311.292877 4830.16748 328.07605 100844.523438 328.139221 2777.946289 END IONS BEGIN IONS TITLE=CCMSLIB00016345141 PEPMASS=350.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H20NO11P/c11-1-4(7(14)8(15)6(13)2-12)10-5(9(16)17)3-21-22(18,19)20/h4-8,10-15H,1-3H2,(H,16,17)(H2,18,19,20)/t4?,5-,6+,7+,8+/m0/s1 INCHIAUX=XRMISXLBILMBSC-XUQKIGAKSA-N PUBMED=fructose_Amine_batch3_P3_D12.mzML:scan:3001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345141 SCANS=2114 60.960289 1915.520142 63.159481 2372.404297 63.521912 1830.085938 65.922523 2264.724854 75.425827 2418.971191 76.335617 2170.870361 84.018669 2132.787354 88.03965 10584.886719 92.550323 2591.750488 96.045273 2261.276611 106.065208 4213.834961 110.242523 2456.136963 114.054497 2235.116699 129.055405 2134.391846 130.049774 2077.505371 142.049911 2549.268066 164.930008 2216.395752 174.053726 4236.153809 188.091217 2827.226562 206.102829 5596.160156 216.086121 2247.623047 234.096252 19928.054688 238.87352 2415.414795 251.961288 3790.711182 252.080612 4730.765137 252.10733 127017.0625 252.134521 2852.131348 319.149597 2494.448486 350.083862 36277.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016345142 PEPMASS=364.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22NO11P/c1-4(22-23(19,20)21)7(10(17)18)11-5(2-12)8(15)9(16)6(14)3-13/h4-9,11-16H,2-3H2,1H3,(H,17,18)(H2,19,20,21)/t4-,5?,6-,7+,8-,9-/m1/s1 INCHIAUX=XNKSLKOFBPMUBR-GIAYAJAUSA-N PUBMED=fructose_Amine_batch3_P3_D12.mzML:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345142 SCANS=2115 55.124298 2556.428711 58.270611 19102.861328 62.982719 17160.382812 82.242233 2924.341064 89.969704 5566.80957 90.977203 27697.482422 91.980217 5094.343262 92.550743 13484.570312 115.794853 3666.980469 120.400047 3916.832764 158.963867 15814.955078 159.967224 15761.630859 174.050446 6008.281738 189.096985 6951.612793 191.076828 37814.992188 215.075546 12529.063477 227.953995 8164.063965 232.985275 6453.687988 232.995743 4311.565918 233.024445 22563.128906 233.038086 57948.769531 233.048706 32950.671875 233.086899 8116185.0 233.125732 50629.9375 233.1353 61173.511719 233.149811 17271.673828 233.162704 9966.724609 233.176178 6485.798828 233.193588 5115.603027 233.201935 4673.924316 234.090073 169673.4375 274.115906 3892.988037 294.904419 4063.910645 296.11084 5989.785645 298.474426 3780.189697 301.074249 58079.746094 314.730255 3856.466309 350.067017 8554.09668 END IONS BEGIN IONS TITLE=CCMSLIB00016345143 PEPMASS=364.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22NO11P/c1-4(22-23(19,20)21)7(10(17)18)11-5(2-12)8(15)9(16)6(14)3-13/h4-9,11-16H,2-3H2,1H3,(H,17,18)(H2,19,20,21)/t4-,5?,6-,7+,8-,9-/m1/s1 INCHIAUX=XNKSLKOFBPMUBR-GIAYAJAUSA-N PUBMED=fructose_Amine_batch3_P3_D12.mzML:scan:2903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345143 SCANS=2116 56.05019 2975.862061 60.47356 2004.338379 70.340736 2034.426758 74.060593 2735.986816 83.049568 2325.798828 85.028427 2582.407715 92.552551 5560.839355 98.060417 7899.818359 100.075996 3634.075439 102.055267 15040.459961 110.060112 3299.552734 111.044243 4049.42334 111.080978 2218.748047 112.075981 2188.969971 116.070877 16632.304688 124.075989 2748.730225 129.054825 3532.293457 144.065384 7878.189941 146.0811 3434.833496 162.075455 4657.197754 184.097473 5045.047852 202.106934 28697.117188 220.117584 24559.775391 230.102127 4396.488281 235.643311 2409.427246 248.113266 20287.484375 261.958862 3674.486084 266.123108 306966.15625 364.098999 33201.171875 364.283722 16499.179688 364.322876 4100.254395 END IONS BEGIN IONS TITLE=CCMSLIB00016345144 PEPMASS=250.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-16-7-3-6-11-8(10(14)15)4-2-5-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=RAJAYDSHKDSSRC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345144 SCANS=2117 51.025711 14266.773438 55.457008 16305.231445 61.008381 21381.341797 61.01149 388438.625 62.526642 23065.230469 75.685822 14316.334961 84.081551 30549.246094 87.026962 28818.257812 89.030899 66699.875 89.033722 46490.339844 89.042473 9752525.0 89.053787 64964.324219 92.553528 57269.261719 98.060463 86185.335938 99.044563 30522.494141 112.075821 182269.703125 128.070465 189595.390625 130.086227 544206.1875 138.091141 191255.140625 144.083572 28992.583984 145.049423 27398.585938 156.065125 145990.25 156.10173 136846.84375 173.699615 19618.486328 174.075912 26158.296875 177.076843 19063.525391 184.083786 26963.876953 184.096603 1482055.5 188.239517 17612.162109 202.106964 339267.6875 204.105072 3750303.0 232.205688 20626.945312 250.056076 91617.734375 250.110367 11047773.0 250.151993 46836.917969 250.16481 78334.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016345145 PEPMASS=256.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCCCSC)ccc1O INCHI=InChI=1S/C13H21NO2S/c1-16-13-10-11(4-5-12(13)15)6-8-14-7-3-9-17-2/h4-5,10,14-15H,3,6-9H2,1-2H3 INCHIAUX=OMZJKZAPMJXFLZ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345145 SCANS=2118 51.024101 24447.464844 51.06995 14055.069336 61.011429 119494.875 64.033287 43693.558594 65.039642 41517.457031 71.501877 17349.107422 77.039726 32615.578125 87.118843 17013.589844 89.042503 4366889.5 91.054741 1089935.5 92.553329 74810.304688 95.049637 580558.0 106.068733 372715.625 107.049767 23603.208984 118.06868 309138.65625 119.049316 2268686.5 123.08075 177047.421875 136.051773 355536.40625 137.059647 248624.921875 139.075394 35534.332031 145.941483 22076.841797 151.021683 47082.777344 151.035355 48859.007812 151.042725 109469.5625 151.049835 305751.1875 151.055725 221380.71875 151.075287 41132272.0 151.095551 212039.390625 151.100693 246678.3125 151.1082 89670.171875 151.122696 49695.132812 180.103134 25167.240234 208.133698 203151.953125 256.080017 127864.914062 256.13623 18802800.0 256.179565 88645.4375 256.19223 116018.335938 264.679321 22800.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016345146 PEPMASS=256.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCCCSC)ccc1O INCHI=InChI=1S/C13H21NO2S/c1-16-13-10-11(4-5-12(13)15)6-8-14-7-3-9-17-2/h4-5,10,14-15H,3,6-9H2,1-2H3 INCHIAUX=OMZJKZAPMJXFLZ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345146 SCANS=2119 52.927368 30962.835938 53.93185 29456.308594 55.226929 28255.333984 60.102798 30237.646484 61.01144 214984.578125 64.033211 69854.257812 65.333488 33117.011719 67.427834 30241.970703 73.875763 37455.464844 75.618797 37259.972656 79.054947 44614.324219 85.92144 37797.222656 89.042473 5562449.0 91.054672 1245656.75 91.06031 70852.828125 92.548843 109818.570312 92.554916 78139.585938 95.049637 773826.3125 106.068687 409690.59375 118.068741 428000.21875 119.04921 2582532.25 123.080559 188226.15625 134.096268 51054.429688 136.051971 340925.28125 137.059509 410628.59375 150.183777 54623.25 151.042709 156357.015625 151.049942 372966.21875 151.055893 370047.4375 151.065994 897489.3125 151.075211 51178452.0 151.095642 205553.65625 151.100677 320645.0 151.114792 63631.574219 179.825867 38349.375 208.133026 335653.0 238.125336 120352.257812 256.0802 154572.546875 256.136139 23390740.0 256.180054 92450.671875 256.192078 136876.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016345147 PEPMASS=283.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H18N2O3S/c1-19-8-2-7-14-11-5-3-10(4-6-11)13(18)15-9-12(16)17/h3-6,14H,2,7-9H2,1H3,(H,15,18)(H,16,17) INCHIAUX=VEQHLOLIIMXPQA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345147 SCANS=2120 50.146759 41897.238281 52.018829 328480.8125 54.67551 48900.398438 56.871971 45219.964844 61.011299 433062.65625 81.895866 55184.847656 89.042427 6751763.5 89.047142 114853.710938 92.547974 123300.273438 92.554161 159164.46875 105.057259 375941.6875 119.037262 62428.191406 132.044373 66604.78125 132.080917 241892.921875 133.051758 99134.429688 133.088577 130971.125 156.441132 62090.003906 160.075333 683435.5 165.061111 159358.515625 207.076035 63214.347656 207.981232 60337.238281 207.988617 87002.78125 208.003357 108143.367188 208.014633 175403.390625 208.026199 351625.53125 208.037842 1022611.9375 208.046219 888966.0 208.078781 147439488.0 208.111557 820872.625 208.119766 1098332.0 208.131927 384124.40625 208.156021 134796.390625 208.164856 95812.945312 283.110504 269395.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016345148 PEPMASS=283.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H18N2O3S/c1-19-8-2-7-14-11-5-3-10(4-6-11)13(18)15-9-12(16)17/h3-6,14H,2,7-9H2,1H3,(H,15,18)(H,16,17) INCHIAUX=VEQHLOLIIMXPQA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345148 SCANS=2121 50.285549 9121.05957 52.018749 47733.207031 56.096661 9817.098633 61.01128 80282.1875 89.042458 1057790.0 89.047287 17595.894531 92.549797 39494.933594 105.057426 65226.730469 113.328651 9962.914062 130.076584 12639.4375 133.052612 13590.364258 133.088348 26704.326172 136.548492 10526.930664 148.075974 11225.844727 152.052383 12998.8125 160.075119 93628.273438 165.059967 18612.96875 177.076355 52809.769531 177.112671 11879.024414 177.722565 14177.829102 178.079529 123189.585938 182.099762 11681.069336 193.055389 20103.078125 194.100281 17738.144531 207.0784 13085.501953 208.002625 22722.572266 208.025604 55479.515625 208.037888 145919.359375 208.046112 112912.1875 208.078796 21059818.0 208.111557 126953.132812 208.11972 161821.640625 208.131073 44569.785156 208.165665 19122.759766 233.061249 11558.011719 283.119476 58634.859375 283.150726 19053.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345149 PEPMASS=309.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C15H20N2O3S/c1-21-6-2-5-16-14(15(19)20)7-10-9-17-13-4-3-11(18)8-12(10)13/h3-4,8-9,14,16-18H,2,5-7H2,1H3,(H,19,20)/t14-/m0/s1 INCHIAUX=CDVPAHBAPCLAEG-AWEZNQCLSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345149 SCANS=2122 51.015461 47305.671875 59.085789 34680.511719 59.267731 38748.652344 59.279369 36411.652344 60.044769 141959.546875 61.01136 101532.070312 64.678223 34245.964844 66.948486 35045.015625 68.801117 35128.671875 77.922539 39993.300781 80.554314 45473.699219 85.132118 45685.542969 88.039833 3123058.5 88.045013 68776.789062 89.04245 2351675.5 91.931213 41707.828125 92.551491 148536.796875 102.055168 78435.609375 103.05442 48948.847656 104.679024 38354.632812 106.06881 210248.71875 114.055077 87496.5625 129.470779 40945.882812 131.048935 58069.988281 132.080399 103691.789062 133.051712 45184.707031 134.059891 732499.0 146.060272 63341.613281 148.075485 16350434.0 148.084106 318393.0 148.099655 129853.890625 149.881393 43716.976562 158.059967 339758.6875 159.068024 151920.53125 160.039078 96664.078125 160.075424 2105573.0 160.088776 79246.726562 162.055115 10546641.0 174.077972 45090.421875 176.071182 85603.804688 178.079391 65838.007812 186.054703 915109.8125 204.025284 202082.046875 204.065277 29324904.0 208.058517 238828.96875 261.122223 48934.707031 263.120636 941675.9375 281.076782 61120.078125 288.407501 44290.398438 309.127014 8114930.5 309.16394 118711.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016345150 PEPMASS=331.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C15H20N2O3S/c1-21-6-2-5-16-14(15(19)20)7-10-9-17-13-4-3-11(18)8-12(10)13/h3-4,8-9,14,16-18H,2,5-7H2,1H3,(H,19,20)/t14-/m0/s1 INCHIAUX=CDVPAHBAPCLAEG-AWEZNQCLSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345150 SCANS=2123 52.949032 3882.738525 55.710411 3689.373779 58.912609 3379.618164 60.883221 3912.54834 61.011421 9731.423828 69.190376 3538.248291 78.778 3798.984863 79.054543 4856.721191 86.09684 6664.320801 92.551987 15167.600586 105.069992 19703.224609 106.073257 12696.608398 110.021431 10537.082031 115.058052 8858.821289 127.057678 10938.609375 128.050507 27752.4375 128.059372 6380.152832 128.107117 22498.148438 132.080505 22669.826172 133.084488 30494.964844 134.096268 95071.992188 135.099762 98273.203125 140.050293 100609.554688 143.052444 12985.036133 144.055222 7916.34375 145.133362 225722.796875 151.094009 5732.301758 152.08139 4886.338379 158.060837 680773.3125 170.058655 5051.898926 176.064713 8624.727539 184.006821 9401.821289 184.040085 1769044.75 184.073563 8953.861328 193.07132 33976.382812 194.074738 42305.402344 198.052353 349951.8125 199.130585 8660.353516 212.103271 7838.530762 216.061554 5672.628418 226.047089 374766.84375 247.133789 20292.78125 285.102844 9344.21875 295.137482 33708.039062 296.089264 4764.476074 313.097351 19441.373047 313.149078 24670.289062 314.250885 10539.0 331.027374 12302.793945 331.108154 2164228.0 331.154816 107418.195312 331.192383 11291.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016345151 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCCC(=O)O INCHI=InChI=1S/C10H21NO2S/c1-14-9-5-8-11-7-4-2-3-6-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=XOOYBSWTOGXGRC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345151 SCANS=2124 55.033329 94145.960938 55.055321 63087.460938 61.011459 715355.25 61.923611 47830.253906 62.22945 58564.054688 66.842537 53515.894531 69.070663 155732.828125 81.988373 69121.585938 88.923248 49941.160156 89.04245 26815488.0 89.053726 201230.4375 89.080063 50484.628906 92.554352 189076.6875 93.558197 61231.160156 97.064774 83205.796875 98.096603 134747.46875 106.06842 78069.25 115.075539 123904.59375 126.09124 596515.6875 144.102097 153737.484375 148.286041 67026.820312 154.109833 96983.09375 154.122421 2392939.75 154.132477 38667.609375 172.132904 2359089.75 172.722565 68672.46875 174.379166 57986.886719 220.07869 133737.0 220.091492 359141.0625 220.100403 178486.296875 220.13623 53078444.0 220.171539 388589.4375 220.18071 417096.03125 241.05687 65803.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016345152 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCCC(=O)O INCHI=InChI=1S/C10H21NO2S/c1-14-9-5-8-11-7-4-2-3-6-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=XOOYBSWTOGXGRC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345152 SCANS=2125 50.10918 10221.524414 50.803108 12068.085938 55.033451 27136.375 55.055099 17821.160156 61.01144 240297.5 69.070717 24641.419922 82.914413 12359.802734 89.030991 45119.777344 89.033577 27238.455078 89.042473 7110351.5 89.053802 48479.523438 92.548737 13781.367188 92.553551 27258.275391 98.096741 54778.039062 106.068802 31740.144531 107.494003 13376.492188 115.075577 23195.771484 126.091171 168403.671875 141.693512 11863.452148 144.102081 53374.785156 154.109802 23812.035156 154.122391 514203.4375 160.096375 16946.841797 162.220703 17999.367188 172.117828 17945.453125 172.13295 597755.625 177.077225 18083.328125 192.065079 13154.213867 202.457748 12386.331055 218.120544 22960.978516 220.066711 22336.230469 220.078735 27502.292969 220.091751 80755.421875 220.100677 67540.53125 220.136261 12835160.0 220.171783 80217.359375 220.180786 91944.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016345153 PEPMASS=277.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3S/c1-10(15)14-11(12(16)17)6-3-4-7-13-8-5-9-18-2/h11,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=OFMTZOUFVHVXLX-NSHDSACASA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345153 SCANS=2126 60.045052 21963.900391 61.00864 27955.904297 61.01144 223473.40625 69.287918 47885.707031 75.564178 12698.376953 84.073936 18263.976562 84.081329 1169428.5 85.065529 25336.458984 86.097252 27184.605469 89.042458 5807650.5 89.053749 38894.800781 92.551132 34447.597656 98.096977 76678.734375 106.068779 63217.097656 113.059464 18679.263672 126.091347 259408.625 126.128273 20049.228516 130.078476 19369.195312 130.086227 850754.4375 133.067322 17727.814453 133.084885 56844.761719 141.138535 47586.789062 142.122604 24600.115234 151.352509 14793.773438 152.107193 53099.125 154.086288 29000.691406 155.117447 52347.339844 157.134033 26459.046875 163.181839 16909.595703 169.133301 99034.960938 172.097305 152954.28125 172.115143 1628129.375 183.148941 17542.931641 187.143616 79211.851562 189.141434 32102.681641 190.125946 154657.25 199.125488 29014.519531 200.07019 24275.771484 201.123062 32074.402344 211.143494 175111.734375 217.136566 1133469.625 229.071396 21013.59375 229.154282 356515.0 233.16803 26468.150391 235.127426 19341.857422 235.147095 1090678.875 241.135651 97192.617188 241.157715 17437.585938 259.146698 61263.652344 277.076447 40888.519531 277.094635 133481.21875 277.107666 100009.210938 277.157593 19253284.0 277.207581 166583.765625 277.218079 115165.078125 277.290833 22872.494141 END IONS BEGIN IONS TITLE=CCMSLIB00016345154 PEPMASS=277.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3S/c1-10(15)14-11(12(16)17)6-3-4-7-13-8-5-9-18-2/h11,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=OFMTZOUFVHVXLX-NSHDSACASA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345154 SCANS=2127 50.29771 3092.223389 50.733681 3582.08374 50.73756 3004.739746 51.217018 3132.17749 51.590309 3185.359131 55.055149 4271.223145 56.749439 3496.966553 60.04525 9040.657227 61.008331 5957.635742 61.01144 99730.335938 61.014431 7353.200684 66.572144 3714.342041 67.285507 3799.07251 69.287971 16104.508789 73.995506 3600.068604 83.491692 3838.672607 84.081337 511101.53125 85.065369 22488.818359 86.096909 11771.292969 89.027969 6762.238281 89.04245 2532993.0 89.053886 20093.070312 92.550308 13677.875 96.081146 4749.609863 98.096764 36104.988281 100.076088 4703.085449 102.091721 6750.873047 106.068718 25078.630859 110.09742 6197.144043 112.076187 4406.385742 121.965607 4027.282715 124.111954 6798.040039 126.091339 110224.859375 126.127777 5892.105469 128.070602 7884.629395 128.107086 31023.158203 130.078461 7882.083984 130.086182 384163.71875 141.138535 20141.476562 142.085709 7458.875 142.122589 12889.724609 146.095261 4526.075195 151.074585 4630.030273 152.107208 31968.964844 154.086105 13672.09082 155.117798 26170.046875 158.100082 6296.943359 169.133118 47068.738281 172.097244 76697.898438 172.115128 689372.8125 174.130234 6294.492676 183.149353 9199.836914 187.143906 31944.130859 189.141769 9082.989258 190.125458 42669.046875 199.126678 6408.902832 200.11055 7002.257324 201.123306 10666.933594 211.143692 67802.171875 217.136612 508567.3125 218.120605 6111.607422 229.154449 145628.90625 231.152481 11842.095703 233.167831 12696.65918 235.14711 499687.90625 241.135925 43244.222656 259.146698 33016.820312 277.023346 8937.31543 277.058777 7450.758789 277.076569 19407.021484 277.094147 46314.175781 277.107605 34820.652344 277.157593 7375107.0 277.207886 46235.21875 277.220459 61018.21875 277.238892 16669.824219 277.255463 9012.853516 277.273712 7806.937988 END IONS BEGIN IONS TITLE=CCMSLIB00016345155 PEPMASS=224.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C13H21NS/c1-12(14-9-6-10-15-2)11-13-7-4-3-5-8-13/h3-5,7-8,12,14H,6,9-11H2,1-2H3 INCHIAUX=BMKCBODSNGSHIA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345155 SCANS=2128 52.256851 1663.237549 56.036049 2141.046875 56.264648 2066.925293 57.350368 1698.67041 58.065861 9052.102539 58.068508 2082.984375 61.011379 12398.74707 61.505581 1923.226562 73.362213 1892.132812 79.054947 2348.961914 86.097168 3581.454834 88.224472 2201.174561 89.042503 431487.96875 91.043083 3959.099121 91.054741 623964.125 92.55098 5943.730957 95.04985 3418.297363 105.026543 2531.937744 105.033836 84918.523438 105.070374 5624.242676 106.06881 42489.425781 119.049377 14737.05957 119.085693 452186.59375 121.065063 4048.399902 127.05703 2724.642334 127.06929 2072.66748 132.083725 8572.893555 134.09668 7577.069336 138.717041 2264.219482 139.227859 2219.164795 148.074921 2298.796387 148.111526 3049.422852 149.078796 4878.041992 151.062531 4851.23584 151.075256 342683.625 152.355438 2057.77832 159.085449 2432.587646 168.102402 5760.897461 175.060959 12048.643555 176.143265 22501.855469 193.071213 8371.429688 196.078995 3158.866943 224.110184 25281.609375 224.146286 1176083.125 224.164078 75246.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016345156 PEPMASS=329.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H24N4O3S/c1-18-10-16-9-11(18)8-12(14(20)21)17-13(19)4-6-15-5-3-7-22-2/h9-10,12,15H,3-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=PEDHMICDUBTZEY-LBPRGKRZSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345156 SCANS=2129 53.024929 20997.351562 54.82515 10130.390625 58.065842 13414.783203 61.011311 22524.185547 66.656273 9464.075195 68.050423 13135.21582 70.065987 18519.726562 70.911057 9387.482422 82.289436 26216.964844 83.06086 12490.735352 89.042458 639836.125 92.550049 25440.5 92.555107 13390.865234 95.061272 32180.640625 96.068588 165861.375 97.076393 54561.15625 97.728973 11958.858398 107.061089 10359.375977 109.076286 2284853.5 112.039597 12548.985352 118.068703 545558.875 123.091293 14887.869141 124.086998 252086.5 125.070648 34661.277344 126.102577 446984.8125 126.61853 11298.816406 130.086807 17634.943359 132.084137 48607.773438 135.055099 25049.935547 146.099731 39327.761719 150.102478 236173.34375 151.086472 40024.578125 152.081375 12836.011719 153.055695 13927.892578 153.065643 799849.875 162.102478 13076.149414 166.097382 169653.15625 168.112946 1742813.125 170.092194 2286884.75 177.105438 61478.207031 178.089172 182297.515625 180.096527 15043.077148 180.112869 454630.75 184.780899 11709.06543 192.105453 21854.408203 194.092255 684396.125 203.120926 27334.238281 206.092529 43780.09375 210.085846 19430.052734 212.102676 7102286.0 220.211029 12592.794922 224.102661 2612843.5 267.140472 20738.433594 267.163116 47599.5625 285.174255 109958.398438 311.154633 20277.677734 329.081909 64858.066406 329.163605 11578907.0 329.226562 68237.859375 329.245087 84120.851562 329.315369 16432.830078 349.364136 12249.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016345157 PEPMASS=329.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H24N4O3S/c1-18-10-16-9-11(18)8-12(14(20)21)17-13(19)4-6-15-5-3-7-22-2/h9-10,12,15H,3-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=PEDHMICDUBTZEY-LBPRGKRZSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345157 SCANS=2130 52.39645 2805.21875 58.608002 2331.28418 70.123718 2324.448242 82.053497 4887.145996 84.081451 2702.366699 84.866882 3016.761963 89.042549 18543.464844 93.045372 2699.644043 95.059952 3281.311035 109.076103 3215.575195 109.100563 2705.772217 110.071548 292777.21875 110.077309 5452.143066 110.07943 6782.592285 111.05558 6106.489258 114.907997 2770.34375 118.068764 49533.925781 121.040009 8368.948242 134.071091 4431.612793 136.086182 3666.822754 145.133194 15069.033203 146.070618 4635.819336 146.137253 4585.125977 152.081726 445111.3125 153.065582 46340.082031 158.806549 2703.315674 164.081726 121294.882812 166.097626 7338.855957 170.092194 470163.78125 176.065521 12737.136719 179.425919 2812.710693 180.060165 4224.124512 180.076584 192223.6875 180.092987 5827.807617 192.076721 38258.285156 194.09227 49896.015625 199.627151 3375.911621 206.091751 10220.625977 212.102676 807423.25 224.102646 394084.78125 297.13623 3605.937744 329.163574 587765.125 329.205475 6655.120605 329.319916 6169.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016345158 PEPMASS=351.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H24N4O3S/c1-18-10-16-9-11(18)8-12(14(20)21)17-13(19)4-6-15-5-3-7-22-2/h9-10,12,15H,3-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=PEDHMICDUBTZEY-LBPRGKRZSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345158 SCANS=2131 50.870621 3072.512207 52.598419 2496.196045 54.19154 2518.173828 60.4753 2601.160156 62.92548 2925.206787 69.76767 2639.612549 71.547943 2828.997314 84.053551 3398.882568 90.151787 2927.359619 90.977211 34534.761719 92.551903 7136.411133 96.005981 3377.475342 103.120232 2838.560303 105.042458 12311.387695 107.348534 2839.959473 109.076347 5010.583984 119.057877 13065.071289 119.502747 3322.672607 131.057709 9101.485352 140.050125 5804.514648 143.816437 3412.322266 146.068512 25917.501953 147.052246 4176.389648 158.963867 29809.447266 172.084488 8136.649414 175.047806 60303.699219 182.060898 379176.5 190.094955 7735.084961 191.038803 3624.784424 192.074112 579918.8125 194.392471 3879.183594 199.087662 32594.34375 200.071457 157948.21875 202.094742 5656.213867 204.26506 3153.955322 206.064362 4958.137207 207.957062 4316.624512 209.088974 10542.457031 216.074127 20158.763672 225.102798 22158.195312 226.950348 6422.937012 234.084595 280958.59375 246.084518 195197.4375 255.077225 4796.175781 256.085022 16052.34375 279.124908 14367.447266 287.074005 6003.743164 289.311462 3614.581055 305.14035 6166.785645 307.155792 53785.078125 318.837006 3406.062988 333.134003 10890.482422 351.056458 23808.279297 351.145538 3490237.5 351.215363 22000.837891 351.235413 19790.638672 351.262054 8961.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016345159 PEPMASS=383.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCCSC INCHI=InChI=1S/C18H26N2O5S/c1-25-18(24)15(11-13-7-4-3-5-8-13)20-17(23)14(12-16(21)22)19-9-6-10-26-2/h3-5,7-8,14-15,19H,6,9-12H2,1-2H3,(H,20,23)(H,21,22) INCHIAUX=PYINRWPBLBOGMK-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345159 SCANS=2132 58.065899 326784.03125 61.011452 679363.4375 63.672291 61109.035156 83.504204 62512.3125 84.044922 1836901.875 87.02684 289060.96875 89.042458 16574219.0 90.130211 72050.523438 92.550583 212889.171875 94.781517 83437.242188 96.18734 63340.515625 102.041168 92174.820312 102.055313 15916090.0 105.070511 67609.84375 106.068771 273869.8125 110.060493 451862.375 113.107773 89290.53125 116.053078 728064.3125 116.841873 63150.515625 120.080872 5267574.5 121.064857 259302.015625 127.057564 65339.21875 128.07074 502572.9375 131.049179 185671.140625 132.083725 2540591.5 142.085846 118098.742188 143.053146 72976.015625 144.047684 82155.195312 148.076157 143952.75 155.117218 330340.21875 158.063263 8196122.0 160.042252 134397.078125 161.106873 212843.671875 163.075119 494245.125 164.107147 200693.25 174.130371 72784.617188 176.042221 255192.34375 176.073776 38087636.0 176.098282 184241.640625 176.105667 240613.375 179.088654 81411.953125 180.101639 9886644.0 189.089249 73595.5 189.102005 2700060.0 192.101654 3870692.0 193.072235 78130.875 195.067276 350826.78125 200.070557 570685.125 201.122757 349644.5 207.083344 127728.625 215.116653 140230.078125 217.097015 549198.625 218.081146 118363.070312 224.108978 85989.867188 235.126587 239715.34375 241.15506 77928.132812 249.12294 6783611.5 260.091705 232259.265625 263.120697 2399654.5 269.168457 110106.882812 275.138397 927724.4375 305.130493 126000.898438 323.141846 10144276.0 323.172089 149338.5625 334.09201 141526.734375 351.135986 94479.9375 365.151184 679430.375 366.117737 125694.9375 383.161774 19280994.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345160 PEPMASS=383.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCCSC INCHI=InChI=1S/C18H26N2O5S/c1-25-18(24)15(11-13-7-4-3-5-8-13)20-17(23)14(12-16(21)22)19-9-6-10-26-2/h3-5,7-8,14-15,19H,6,9-12H2,1-2H3,(H,20,23)(H,21,22) INCHIAUX=PYINRWPBLBOGMK-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345160 SCANS=2133 52.35252 21620.722656 58.065929 85298.867188 61.01133 165376.828125 66.791908 24072.369141 73.615433 21759.992188 84.044991 489795.6875 86.154419 26112.916016 87.02681 73782.578125 89.04248 4109336.5 92.553001 60873.628906 102.055313 4113613.5 102.069489 32521.011719 106.068619 66346.226562 110.060379 67231.789062 116.052887 226971.765625 120.080917 1265110.625 121.06572 34022.429688 128.070587 145908.171875 132.083832 665828.4375 144.048248 44364.648438 145.133438 107608.0 145.291306 27094.570312 150.547607 30454.277344 158.063278 2128317.5 161.107483 60515.4375 163.07518 100173.984375 164.106644 35137.480469 176.043442 38174.160156 176.073776 9529078.0 180.101639 2533476.75 180.11795 73271.0625 189.102112 681073.75 192.101715 1064764.25 200.070572 132610.046875 215.117874 55722.226562 217.09726 83925.875 218.081131 41802.78125 219.441452 32828.246094 235.126419 76717.421875 249.096664 63892.25 249.123016 1767656.125 260.092834 48614.777344 263.120544 669734.875 275.138763 222464.703125 296.428467 30619.664062 305.130402 33327.039062 323.141724 2566242.75 335.160858 32989.085938 344.183197 30029.787109 365.151459 146581.421875 366.159332 33804.882812 383.162689 4754345.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345161 PEPMASS=315.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H22N4O3S/c1-21-6-2-4-14-5-3-12(18)17-11(13(19)20)7-10-8-15-9-16-10/h8-9,11,14H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=XLYFFLVIBCVSHD-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345161 SCANS=2134 55.019089 39698.863281 61.01162 40951.207031 67.387444 25222.230469 74.371819 25133.275391 82.053459 77016.914062 83.061234 39415.320312 89.03791 19617.039062 89.042427 1031261.5625 92.552933 143316.140625 95.060707 225535.6875 103.463272 35059.355469 110.055801 65015.707031 110.071533 11688763.0 112.075661 80685.015625 112.087578 55688.839844 118.068657 1226392.875 134.071533 46280.722656 136.086685 35202.105469 138.065811 223079.921875 139.049911 42740.304688 146.071136 53059.742188 152.08168 6775214.5 156.076614 9188441.0 160.0793 38754.335938 164.081635 1632571.75 178.089417 7785450.0 180.076477 3270115.5 180.093094 70052.179688 182.091522 56365.996094 186.692444 31411.613281 192.076462 376140.3125 198.087097 9015342.0 210.087006 5191329.5 251.316833 34678.871094 254.383041 33212.671875 269.14209 64071.640625 297.13443 88212.5625 315.147766 11533489.0 315.246552 53628.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016345162 PEPMASS=337.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H22N4O3S/c1-21-6-2-4-14-5-3-12(18)17-11(13(19)20)7-10-8-15-9-16-10/h8-9,11,14H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=XLYFFLVIBCVSHD-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345162 SCANS=2135 50.017021 6488.163574 55.3451 5071.175781 63.874851 4931.29541 78.245018 5697.884766 83.010727 15126.054688 84.280823 7247.208496 86.015182 10758.664062 90.976898 16135.625 92.548378 14207.485352 92.553864 15626.202148 95.010811 19265.693359 97.348824 8283.633789 98.096603 28626.878906 99.578789 8596.522461 107.265312 5910.168457 108.435783 5317.254883 110.071182 36475.71875 127.0578 9332.258789 127.144287 6050.97168 128.107086 8246.657227 132.053238 128665.8125 133.037201 57191.144531 134.068802 10725.807617 140.050674 7213.010254 157.133392 104467.21875 158.962814 7912.927246 160.047958 493178.75 160.061783 11363.922852 161.463882 7330.003418 167.047623 6375.460449 168.927444 7502.935059 175.06041 14252.433594 178.058472 1679083.5 182.060822 63504.757812 193.071381 62453.523438 197.164581 8658.540039 199.087524 8321.779297 200.07135 2806015.25 200.109695 18121.816406 202.058533 7510.497559 209.38533 7305.654785 220.069046 223304.34375 226.949875 8643.739258 232.068954 772981.9375 260.263763 6812.024902 271.182892 9674.486328 274.40155 8503.141602 275.129303 49601.320312 291.123871 36221.183594 293.140411 12515.265625 319.119385 23680.148438 319.186249 19350.826172 337.045074 23866.431641 337.065369 23465.248047 337.129852 3917333.0 337.197021 242091.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016345163 PEPMASS=264.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C10H21N3O3S/c1-17-7-3-6-12-8(9(14)15)4-2-5-13-10(11)16/h8,12H,2-7H2,1H3,(H,14,15)(H3,11,13,16)/t8-/m0/s1 INCHIAUX=CWQCZOVNMAAGIA-QMMMGPOBSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345163 SCANS=2136 59.419701 6898.617188 61.01141 78553.335938 61.01405 7328.561523 61.77673 16293.251953 66.343689 6413.023926 67.499969 6298.440918 67.572037 6581.670898 70.065842 334988.53125 80.865639 6808.188965 86.015556 9337.942383 89.04245 2830845.0 89.057083 9559.350586 90.977478 8679.612305 92.5495 24913.753906 92.555023 10184.982422 98.060387 11655.25 98.420059 7281.637695 106.068741 324471.875 106.075974 12635.587891 113.062897 15854.757812 113.071136 583641.8125 113.079147 13800.271484 114.055672 16333.149414 116.070602 66018.671875 127.086563 104277.125 133.353302 8241.761719 147.810089 7956.633789 153.102707 14656.657227 155.118027 12995.383789 156.101822 15733.238281 158.09967 61619.390625 159.075943 19338.814453 166.086258 20050.599609 171.075882 72932.539062 175.126251 19222.167969 199.107498 890188.3125 201.086273 14159.549805 201.105316 499149.21875 203.120987 508452.875 204.10495 430803.46875 218.132126 26851.517578 221.131424 359543.25 246.221771 12406.029297 247.05748 40562.175781 247.110687 5985782.0 247.152527 29279.011719 247.163605 38567.164062 264.137207 2143033.25 264.231171 13042.771484 END IONS BEGIN IONS TITLE=CCMSLIB00016345164 PEPMASS=286.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C10H21N3O3S/c1-17-7-3-6-12-8(9(14)15)4-2-5-13-10(11)16/h8,12H,2-7H2,1H3,(H,14,15)(H3,11,13,16)/t8-/m0/s1 INCHIAUX=CWQCZOVNMAAGIA-QMMMGPOBSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345164 SCANS=2137 50.049629 3497.782715 54.20755 3823.907715 55.133629 3627.636963 55.6399 4143.137695 60.061531 5741.679199 71.528763 8623.765625 86.015511 10266.910156 89.042458 16517.15625 90.977158 8602.004883 92.047623 12112.3125 92.551491 15087.262695 113.992943 5232.603516 120.041679 9492.848633 128.050369 17503.039062 137.068497 5804.061035 138.052414 643248.25 143.50441 5142.289062 153.063309 904535.25 164.031631 17974.160156 181.058136 152088.171875 193.95607 5862.822266 195.277756 4716.512207 197.108444 45110.058594 198.179886 6231.706055 199.123489 49637.28125 201.610199 4624.417969 212.021683 5462.444336 225.102966 273706.0625 225.126663 7836.583496 226.087082 111060.859375 226.102783 2957.641602 240.113434 44801.359375 242.129745 11301.149414 243.113449 461605.125 247.105209 6113.765625 268.079041 3442.053955 268.108246 119825.234375 268.326874 5140.42041 269.092621 986110.8125 286.035919 8040.819824 286.054169 23099.068359 286.119141 3814120.0 286.185883 26013.648438 286.204193 10298.124023 286.273102 13874.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016345165 PEPMASS=272.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C13H21NO3S/c1-14(6-3-7-18-2)9-13(17)10-4-5-11(15)12(16)8-10/h4-5,8,13,15-17H,3,6-7,9H2,1-2H3 INCHIAUX=LLMIPAFMNMVGQV-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345165 SCANS=2138 55.055111 84621.90625 61.011501 1249962.375 63.529099 89983.695312 89.042488 26287244.0 89.053726 202908.515625 91.038277 319475.46875 91.054832 90983.625 92.548897 228074.203125 92.555092 203052.546875 105.037071 167337.734375 113.577583 73167.429688 116.053368 141395.953125 119.049477 93616.023438 130.069443 99100.328125 135.044418 86374.867188 137.059586 6321597.0 149.059784 112366.867188 151.07518 1144214.125 160.074722 100961.257812 163.075409 132910.078125 165.078339 2003464.75 166.08609 168337.71875 178.086273 336543.125 180.101715 17427666.0 180.134659 123443.835938 206.117279 527507.5 208.132843 170514.6875 226.753769 77041.421875 239.097763 154646.96875 254.120544 53900224.0 254.164719 282133.9375 254.175583 403409.375 272.131317 10729844.0 287.972626 79738.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016345166 PEPMASS=251.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N2O3S/c1-16-6-2-5-12-7-8(13)3-4-9(11)10(14)15/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=XFELXQQADGIRAR-GKAPJAKFSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345166 SCANS=2139 56.050308 14781.076172 61.011532 8287.227539 73.870667 1956.925049 78.617767 1856.636475 81.501999 2298.648438 82.065681 39444.203125 84.081398 23436.599609 88.039879 7981.729492 89.042458 315546.5625 92.552696 7861.779785 100.076073 231578.171875 101.059959 4678.185547 106.068748 51852.449219 118.466461 1981.378052 124.11245 3584.109131 128.070587 105803.914062 142.086212 9534.879883 146.081024 56961.84375 152.616104 2144.748535 158.099152 4531.803711 162.05809 4047.076416 168.101196 3103.782959 177.077164 2264.168945 186.113144 2228.374268 187.126236 33149.273438 188.073563 2799.693359 188.110397 20134.474609 205.136398 28619.1875 206.119812 4083.783936 212.10788 2672.311035 215.120056 4085.30542 216.104996 132672.453125 223.521118 2096.014648 233.131378 94195.34375 233.154831 3741.119141 234.115417 42832.128906 251.08754 5612.240234 251.141983 737970.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016345167 PEPMASS=251.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N2O3S/c1-16-6-2-5-12-7-8(13)3-4-9(11)10(14)15/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=XFELXQQADGIRAR-GKAPJAKFSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345167 SCANS=2140 67.119087 1627.796875 69.377487 1721.384277 82.065811 13772.389648 84.081291 3286.88623 89.037376 2162.289795 89.042542 38721.484375 100.075989 16351.800781 106.068687 6745.895508 120.080688 4318.760742 121.064522 2074.443115 128.070648 58819.492188 144.0811 9092.106445 145.133316 19930.539062 146.080734 10482.001953 187.125839 2347.538574 188.110413 6278.918945 200.016998 3004.209961 206.119293 2623.738037 216.10498 8402.226562 228.011047 7785.277344 233.131622 21433.929688 233.209167 23104.634766 234.116409 2983.330811 251.115082 2949.674316 251.141891 139424.921875 251.169968 4121.376953 251.178741 2445.20874 251.219025 4141.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016345168 PEPMASS=273.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N2O3S/c1-16-6-2-5-12-7-8(13)3-4-9(11)10(14)15/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=XFELXQQADGIRAR-GKAPJAKFSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345168 SCANS=2141 57.398602 1632.772705 58.356499 1650.231689 68.28022 1943.871216 75.248978 1771.019043 77.289574 1873.201538 86.677994 2039.888428 89.042427 18047.001953 90.045677 8958.324219 92.552338 4182.249512 138.062714 2345.012207 139.922104 1881.535034 150.052414 21247.363281 166.080673 2225.461182 168.062744 19901.568359 180.101135 6345.616699 181.105194 14195.701172 227.11821 5796.009766 233.085983 4832.000977 238.087189 9631.650391 255.11261 262366.3125 256.09729 11086.191406 273.123749 571124.875 273.188446 4430.991699 END IONS BEGIN IONS TITLE=CCMSLIB00016345169 PEPMASS=251.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H22N2O3S/c1-16-6-2-5-12-9(10(14)15)4-3-8(13)7-11/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=SDXJAZVQTDNSGW-GKAPJAKFSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345169 SCANS=2142 56.050308 14781.076172 61.011532 8287.227539 73.870667 1956.925049 78.617767 1856.636475 81.501999 2298.648438 82.065681 39444.203125 84.081398 23436.599609 88.039879 7981.729492 89.042458 315546.5625 92.552696 7861.779785 100.076073 231578.171875 101.059959 4678.185547 106.068748 51852.449219 118.466461 1981.378052 124.11245 3584.109131 128.070587 105803.914062 142.086212 9534.879883 146.081024 56961.84375 152.616104 2144.748535 158.099152 4531.803711 162.05809 4047.076416 168.101196 3103.782959 177.077164 2264.168945 186.113144 2228.374268 187.126236 33149.273438 188.073563 2799.693359 188.110397 20134.474609 205.136398 28619.1875 206.119812 4083.783936 212.10788 2672.311035 215.120056 4085.30542 216.104996 132672.453125 223.521118 2096.014648 233.131378 94195.34375 233.154831 3741.119141 234.115417 42832.128906 251.08754 5612.240234 251.141983 737970.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016345170 PEPMASS=251.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H22N2O3S/c1-16-6-2-5-12-9(10(14)15)4-3-8(13)7-11/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=SDXJAZVQTDNSGW-GKAPJAKFSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345170 SCANS=2143 67.119087 1627.796875 69.377487 1721.384277 82.065811 13772.389648 84.081291 3286.88623 89.037376 2162.289795 89.042542 38721.484375 100.075989 16351.800781 106.068687 6745.895508 120.080688 4318.760742 121.064522 2074.443115 128.070648 58819.492188 144.0811 9092.106445 145.133316 19930.539062 146.080734 10482.001953 187.125839 2347.538574 188.110413 6278.918945 200.016998 3004.209961 206.119293 2623.738037 216.10498 8402.226562 228.011047 7785.277344 233.131622 21433.929688 233.209167 23104.634766 234.116409 2983.330811 251.115082 2949.674316 251.141891 139424.921875 251.169968 4121.376953 251.178741 2445.20874 251.219025 4141.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016345171 PEPMASS=273.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H22N2O3S/c1-16-6-2-5-12-9(10(14)15)4-3-8(13)7-11/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=SDXJAZVQTDNSGW-GKAPJAKFSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345171 SCANS=2144 57.398602 1632.772705 58.356499 1650.231689 68.28022 1943.871216 75.248978 1771.019043 77.289574 1873.201538 86.677994 2039.888428 89.042427 18047.001953 90.045677 8958.324219 92.552338 4182.249512 138.062714 2345.012207 139.922104 1881.535034 150.052414 21247.363281 166.080673 2225.461182 168.062744 19901.568359 180.101135 6345.616699 181.105194 14195.701172 227.11821 5796.009766 233.085983 4832.000977 238.087189 9631.650391 255.11261 262366.3125 256.09729 11086.191406 273.123749 571124.875 273.188446 4430.991699 END IONS BEGIN IONS TITLE=CCMSLIB00016345172 PEPMASS=233.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCCNC(C)=O INCHI=InChI=1S/C11H24N2OS/c1-11(14)13-9-5-3-4-7-12-8-6-10-15-2/h12H,3-10H2,1-2H3,(H,13,14) INCHIAUX=MLDXLJPTJOQWNG-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345172 SCANS=2145 54.242729 35024.082031 59.66251 34014.765625 60.04528 44767.5625 61.011452 237305.125 62.964169 38197.988281 69.070969 43209.222656 72.045143 134726.703125 77.737617 46077.734375 80.710854 40445.148438 86.097054 482782.4375 89.04248 8395670.0 92.549629 222981.15625 98.097076 119191.664062 112.114693 50144.71875 119.075447 41005.773438 126.128143 105458.359375 128.10704 1278427.875 128.11647 84233.585938 157.134079 100002.59375 174.130951 747948.0625 185.164764 764095.9375 191.158813 55957.835938 233.119324 202351.265625 233.130798 115584.929688 233.167892 27742346.0 233.216003 183855.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345173 PEPMASS=233.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCCNC(C)=O INCHI=InChI=1S/C11H24N2OS/c1-11(14)13-9-5-3-4-7-12-8-6-10-15-2/h12H,3-10H2,1-2H3,(H,13,14) INCHIAUX=MLDXLJPTJOQWNG-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345173 SCANS=2146 52.269291 70699.03125 53.489231 80967.328125 58.291012 345508.1875 60.0452 138761.265625 61.01144 1112454.125 72.045036 608325.4375 86.096977 2602533.5 89.030983 324827.0 89.033669 205545.984375 89.042442 44661212.0 89.053833 268934.15625 92.551247 431579.34375 98.096893 418751.125 106.068878 306124.5625 126.128059 790732.5625 127.906517 94171.070312 128.106979 6936060.5 144.138428 246364.6875 151.854156 123431.0 157.133514 541364.9375 174.130859 4097459.75 183.1492 118308.914062 185.15181 75451.585938 185.164627 3576226.25 185.181122 101469.195312 191.156967 273598.5625 233.077545 154011.40625 233.119278 1051424.5 233.12973 754033.75 233.167831 141624608.0 233.206696 749682.0 233.21669 876735.4375 233.230057 346146.375 233.243393 175604.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016345174 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-7(11)14-6-8(9(12)13)10-4-3-5-15-2/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1 INCHIAUX=FZQPHWXIHRKPDK-QMMMGPOBSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345174 SCANS=2147 50.964909 3384.899658 55.055222 4826.958496 58.065819 7670.561523 59.451469 3245.066895 61.011459 98271.453125 70.065681 10283.166016 74.060623 9692.943359 80.289467 3414.128174 84.044907 15110.206055 85.142677 3688.588379 86.955612 3680.958496 87.026917 5000.856934 87.044563 19313.560547 88.274727 3644.676025 89.030853 20765.427734 89.042473 3028941.75 89.053711 22238.042969 90.045761 10221.331055 91.038231 90977.859375 92.041496 48002.558594 92.550591 4659.973633 94.936127 3860.020264 98.096893 8484.587891 102.055199 33369.730469 103.039513 8014.385742 105.036957 8322.869141 106.068588 12537.423828 114.09156 11598.027344 116.070763 72002.625 120.080559 4618.734863 121.084427 4216.078613 126.091393 11693.837891 128.070465 51477.882812 128.107239 7121.790039 129.110474 13318.546875 130.068375 21978.894531 131.033859 184679.5625 131.088531 18080.263672 132.101837 250284.515625 137.814392 4512.148926 142.086258 5484.784668 144.101837 24895.101562 146.081253 9278.173828 148.079041 36459.804688 151.075241 5354.659668 154.122345 7051.649902 158.063324 28719.296875 158.137711 5116.98291 169.36673 4363.902344 172.132935 26575.513672 174.090378 4794.084961 175.060913 6667.491211 176.073792 1150080.25 176.126953 7073.38916 177.074982 4129.991699 177.130173 8542.024414 186.168243 10953.264648 188.091522 38644.246094 190.089417 145961.984375 190.103851 3271.364746 194.084412 224172.75 194.102478 9069.250977 195.075974 4246.888672 218.064789 8184.601562 218.08432 95300.023438 218.19017 11517.130859 230.25621 4188.451172 232.942825 4300.369629 236.094772 1106154.5 236.128403 39569.78125 236.166336 391729.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345175 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-7(11)14-6-8(9(12)13)10-4-3-5-15-2/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1 INCHIAUX=FZQPHWXIHRKPDK-QMMMGPOBSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345175 SCANS=2148 52.228039 4706.28418 58.065922 10211.895508 61.011459 106337.984375 70.066063 6638.252441 71.239182 5488.53125 74.018898 6131.562012 74.060669 10046.310547 84.04493 22757.900391 84.695343 5312.397461 87.044167 13765.498047 89.030907 22565.421875 89.033577 11038.442383 89.042473 3343939.25 89.053726 22180.75 89.057114 9917.411133 92.548019 9504.088867 92.554337 14603.651367 98.096764 13025.354492 102.055267 49677.089844 105.037193 18748.992188 106.069 11463.114258 108.301987 5103.051758 115.045967 5601.539551 116.070824 94656.710938 116.754356 5495.311035 126.091026 11164.798828 128.070679 61118.402344 130.06871 31212.962891 131.033875 211543.46875 131.043854 8192.271484 132.10202 10205.432617 142.086334 5627.305664 144.101715 36192.953125 145.134125 5746.270508 148.078964 36232.953125 154.796707 5696.472168 158.063095 19342.744141 172.13295 43614.75 176.073792 1294348.0 177.076157 10235.318359 188.091614 39451.667969 190.07193 7134.507812 190.08934 165806.046875 194.084442 229455.046875 194.10257 9335.217773 218.084198 98433.921875 218.189896 15923.194336 231.250595 5949.708008 236.094757 1283287.375 236.128418 55969.167969 236.143616 5878.348633 236.164841 8185.817871 236.199554 10456.582031 239.659256 5366.472168 END IONS BEGIN IONS TITLE=CCMSLIB00016345176 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-7(11)14-6-8(9(12)13)10-4-3-5-15-2/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1 INCHIAUX=FZQPHWXIHRKPDK-QMMMGPOBSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345176 SCANS=2149 50.113918 46590.070312 61.011478 414935.46875 68.087387 52769.921875 77.196671 61822.675781 80.987984 48569.46875 84.044937 62499.535156 89.042503 13199162.0 89.053879 74440.625 92.550926 63871.71875 94.129082 55966.171875 102.055344 193946.21875 105.037292 93789.53125 109.891861 50117.109375 116.070953 364060.84375 125.806107 57272.144531 126.090973 119901.203125 128.070587 256308.59375 130.068802 81611.648438 131.03389 859784.75 131.08876 125485.5 144.102081 238394.578125 148.079147 154385.75 158.063629 131586.671875 159.606888 75841.054688 162.711227 55775.777344 172.133179 275265.84375 176.073807 5171725.0 188.091858 197022.59375 190.089981 650834.75 194.084427 992656.8125 218.084259 454553.03125 236.094818 5280874.5 236.129074 333725.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345177 PEPMASS=226.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C12H19NOS/c1-15-9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3 INCHIAUX=PSDVITSHRMPWMG-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345177 SCANS=2150 55.055168 22355.470703 61.01152 137899.296875 64.96209 15651.769531 70.694229 16027.963867 76.656113 15104.007812 89.042442 3644083.75 92.550034 65251.453125 95.653641 16604.583984 105.070129 508243.4375 117.07032 47030.230469 132.080948 37719.121094 134.096313 3801979.5 160.111801 295242.21875 199.188873 16606.0625 208.115158 4157034.75 226.125549 1873476.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345178 PEPMASS=226.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C12H19NOS/c1-15-9-5-8-13-10-12(14)11-6-3-2-4-7-11/h2-4,6-7,12-14H,5,8-10H2,1H3 INCHIAUX=PSDVITSHRMPWMG-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345178 SCANS=2151 52.028259 85353.070312 61.01149 2516022.25 61.014481 189918.359375 89.04248 50618556.0 89.053749 393570.625 91.055031 109108.789062 92.552856 233233.171875 103.054962 117229.828125 105.070183 7252792.5 105.489883 91645.75 112.534431 87985.546875 117.057449 111964.335938 117.070137 481536.40625 119.073471 131734.25 119.085007 103339.734375 121.744041 84935.820312 132.080688 382087.40625 134.069336 153884.015625 134.096375 47317972.0 134.113358 265358.375 134.117477 404572.90625 144.05542 104971.351562 148.111893 87521.0 151.075287 199349.59375 160.111893 4067057.75 162.06485 99421.335938 204.25412 93828.296875 208.062973 133346.984375 208.115234 48306008.0 208.146317 230673.9375 208.156113 386131.40625 226.125626 18287014.0 235.273148 110332.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016345179 PEPMASS=230.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCOP(=O)(O)O INCHI=InChI=1S/C6H16NO4PS/c1-13-6-2-3-7-4-5-11-12(8,9)10/h7H,2-6H2,1H3,(H2,8,9,10) INCHIAUX=XBCBJMNEXKICFC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345179 SCANS=2152 56.050549 4380.625 58.065948 8074.330566 61.011269 19706.189453 65.708618 2396.265625 69.233849 2650.520752 74.558144 2426.456055 75.026993 8314.703125 76.065437 2463.549561 84.076271 6396.658691 84.081306 122031.46875 86.096748 4247.641113 89.042442 1036800.5625 89.053726 7679.375488 91.727791 2981.045166 92.549759 9202.323242 101.107643 11050.727539 104.052963 11205.237305 112.075821 4766.093262 126.091339 35925.6875 126.560539 2440.164062 129.092239 7035.938965 129.102188 303837.25 130.086197 92216.671875 132.057449 7373.649902 132.063461 18005.199219 132.067474 14819.673828 132.084061 2628276.75 132.100616 14746.90332 132.104782 21425.232422 132.110611 5782.074707 133.020126 2610.881592 147.11264 69075.117188 153.102448 26117.134766 154.085251 3755.820068 167.115494 5113.501953 171.112381 47747.992188 172.096436 42103.761719 174.131302 5887.761719 180.981705 2596.289551 189.123123 593883.3125 191.157104 39266.046875 215.954758 3251.419434 230.060669 632518.375 230.107529 4377.828125 230.21106 11075.275391 230.247925 8953.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016345180 PEPMASS=252.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCOP(=O)(O)O INCHI=InChI=1S/C6H16NO4PS/c1-13-6-2-3-7-4-5-11-12(8,9)10/h7H,2-6H2,1H3,(H2,8,9,10) INCHIAUX=XBCBJMNEXKICFC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345180 SCANS=2153 54.724701 2316.928955 89.042473 182732.78125 92.550262 5731.511719 117.070137 4528.017578 120.966209 1079232.125 120.989548 3853.36792 121.064697 4366.252441 123.088989 3554.05127 126.919952 3125.832764 132.084076 703331.5 134.949753 2777.668457 138.976364 28401.214844 150.094315 3714.627686 151.084351 266307.71875 154.065903 394052.125 161.992538 9198.584961 172.076096 3400.277832 193.094833 9956.107422 194.078384 9713.216797 211.105026 1066455.875 213.091812 3067.197998 213.109299 20998.003906 252.042511 262531.0625 252.193924 13843.760742 252.242599 3247.821777 END IONS BEGIN IONS TITLE=CCMSLIB00016345181 PEPMASS=274.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO6PS/c1-16-4-2-3-8-6(7(9)10)5-14-15(11,12)13/h6,8H,2-5H2,1H3,(H,9,10)(H2,11,12,13)/t6-/m0/s1 INCHIAUX=XKNFQRIEZVMMSR-LURJTMIESA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:2767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345181 SCANS=2154 50.395012 1743.675049 50.67947 1539.116821 53.196091 1601.13269 60.80669 1662.216431 61.011459 8918.87207 70.065933 2364.130371 75.09623 2076.428223 84.044823 3336.484863 89.042488 409828.53125 91.038383 2730.670898 102.055344 7389.577148 105.070084 2022.974731 107.049294 3460.527832 118.698914 2024.689087 128.070572 9699.905273 130.068695 8789.831055 133.407913 2175.144287 151.075638 8133.633789 151.328629 2170.416748 154.026855 2421.319824 158.063126 7222.520508 176.042358 6292.465332 176.073837 696899.1875 180.101593 5323.385254 184.552307 2191.952148 214.180008 3126.619385 225.329163 2022.200806 228.044785 3439.06665 228.230652 2514.080322 244.905472 2344.051514 256.114777 11232.71582 256.227875 2649.64209 274.028381 2526.08667 274.050415 103126.3125 274.081238 3566.398926 274.201111 3439.436279 274.252777 11336.855469 274.276398 4971.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016345182 PEPMASS=296.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO6PS/c1-16-4-2-3-8-6(7(9)10)5-14-15(11,12)13/h6,8H,2-5H2,1H3,(H,9,10)(H2,11,12,13)/t6-/m0/s1 INCHIAUX=XKNFQRIEZVMMSR-LURJTMIESA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345182 SCANS=2155 50.236599 1969.016724 52.286961 1752.437988 54.67992 1678.546753 54.69939 1874.382812 57.187649 1629.289429 61.011471 2640.731445 67.431511 1640.537354 79.636238 1917.672119 89.042572 4567.646484 92.549217 2183.77832 120.966248 65634.117188 138.976364 2233.867432 143.052872 9849.913086 144.055832 11569.347656 145.988556 2014.998657 154.066025 8688.101562 170.060898 4768.14502 172.076477 27244.1875 176.073654 4290.80127 180.189423 2179.263672 198.055786 81111.359375 198.221893 22986.482422 239.118744 2073.612549 278.212982 3217.760986 296.03244 6445.549316 296.198975 4509.469727 296.235046 3528.966797 END IONS BEGIN IONS TITLE=CCMSLIB00016345183 PEPMASS=288.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H18NO6PS/c1-6(15-16(12,13)14)7(8(10)11)9-4-3-5-17-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14)/t6-,7+/m1/s1 INCHIAUX=YUNRGYUKZADYOF-RQJHMYQMSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:2654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345183 SCANS=2156 50.288799 3080.609863 56.050301 4135.127441 61.011398 61881.160156 61.01432 3951.212891 63.111919 2944.773682 63.466831 3053.598877 70.065933 18807.300781 72.081581 22232.652344 74.097717 3469.916016 84.081451 4374.694824 86.717888 3261.460449 88.076172 13920.030273 89.042473 1807746.25 89.053818 12548.929688 92.553238 6211.13916 96.080887 17725.759766 98.060318 20123.933594 116.070702 74642.203125 121.065018 10527.833008 124.076103 5025.567871 133.031784 17185.179688 142.08609 69391.375 144.083939 66427.039062 146.09967 36270.714844 162.058212 5816.919434 172.078873 161111.515625 175.065506 4676.205078 190.033707 6403.456055 190.04364 9804.216797 190.053986 33319.011719 190.060974 32818.542969 190.089417 4581511.0 190.117859 20719.175781 190.125351 31577.478516 190.135437 11005.50293 190.175934 4369.695801 206.117996 6566.212402 242.061478 6365.626465 268.147888 3451.343262 270.243713 4875.56543 288.066132 302775.90625 288.09082 5963.291016 288.252991 28213.251953 305.753723 4109.169434 END IONS BEGIN IONS TITLE=CCMSLIB00016345184 PEPMASS=310.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H18NO6PS/c1-6(15-16(12,13)14)7(8(10)11)9-4-3-5-17-2/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14)/t6-,7+/m1/s1 INCHIAUX=YUNRGYUKZADYOF-RQJHMYQMSA-N PUBMED=3-(methylthio)propanal_Amine_batch3_P3_A12.mzML:scan:2600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345184 SCANS=2157 54.661461 1862.047485 56.865108 1900.569336 78.127563 1895.841797 85.749046 2373.633057 89.037987 2514.805176 89.042473 26526.345703 92.552727 4206.098145 98.096947 4365.690918 103.143028 2309.20874 111.078979 1932.34436 114.347656 2468.798096 120.966232 72998.765625 144.083511 2266.754395 146.099411 3188.638672 156.082108 4220.29834 164.189529 2324.658936 168.081406 19756.306641 171.506256 2377.212891 172.078461 2478.053467 177.076157 6603.527344 184.07608 19538.855469 186.092148 234447.359375 186.109726 3807.654541 190.089294 42641.644531 212.07132 736071.0 231.800385 2314.439453 259.639954 2237.461426 310.048065 80956.132812 310.217255 4836.5 310.251038 22381.324219 310.282501 2541.158936 310.345703 2841.460449 END IONS BEGIN IONS TITLE=CCMSLIB00016345185 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C8H17NO2S/c1-8(2,7(10)11)9-5-4-6-12-3/h9H,4-6H2,1-3H3,(H,10,11) INCHIAUX=BYSCMEGTCWPEDQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345185 SCANS=2158 56.050289 53954.40625 57.070728 69017.414062 57.073521 2656.972656 58.99585 16108.0 61.011509 6271.311035 61.15102 2581.79834 65.197449 3140.820557 71.086258 168258.578125 73.011368 31339.171875 74.097061 12977.524414 76.022186 80852.289062 86.228172 3039.840332 86.990463 58428.296875 88.112648 55956.171875 89.042503 32366.216797 90.037712 1294655.625 92.548492 3010.535889 94.333443 3307.817383 95.106491 2967.882812 100.021919 3192.406982 100.112251 11473.49707 102.055092 15461.604492 103.057953 8141.19043 104.053169 11725.076172 105.000793 180179.6875 112.105309 2250.369629 112.112312 65798.429688 115.09481 9290.089844 118.03228 360510.40625 119.016296 19951.833984 120.423424 3075.946045 122.027107 664130.125 123.011208 3827.919678 128.052948 17769.902344 131.59375 3232.048096 136.042557 649304.625 144.055695 4163.413574 144.084106 4502.612793 146.09964 1299313.5 146.123459 8949.121094 158.116959 22888.082031 174.094482 21127.765625 174.109695 3725.313721 175.061874 7591.887695 175.07869 11991.099609 192.067963 18503.685547 192.105026 2176115.25 192.141495 12931.166992 END IONS BEGIN IONS TITLE=CCMSLIB00016345186 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C8H17NO2S/c1-8(2,7(10)11)9-5-4-6-12-3/h9H,4-6H2,1-3H3,(H,10,11) INCHIAUX=BYSCMEGTCWPEDQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345186 SCANS=2159 55.622429 1517.154663 56.05035 12095.173828 57.07069 12799.75293 61.011452 10191.546875 63.13702 1622.009033 70.065811 5196.425293 71.086288 9704.920898 71.173882 1572.722534 71.511543 1693.99585 73.011436 5103.921875 76.022301 9543.949219 78.03775 1844.930542 79.054916 14885.738281 81.070511 3111.450684 86.99025 2393.907959 87.044617 70065.007812 87.050003 3414.150635 88.076118 4443.532227 89.042473 66583.632812 90.037727 311487.9375 92.551018 2420.904785 96.081322 4008.475586 98.060509 3268.360596 101.006088 1833.63147 102.055443 4801.855469 105.000229 9800.22168 106.068977 2579.615234 106.086197 2188.881348 109.076393 2234.86792 112.021393 3749.694336 114.091599 8611.832031 114.197311 2067.918945 118.032303 95210.71875 119.016457 2805.403076 120.025032 1962.198486 122.027069 37132.074219 126.091377 30845.619141 126.101387 2984.601074 127.057854 9295.047852 128.389191 1839.944214 129.166183 2058.507812 132.101822 85639.3125 136.034088 1846.438232 136.042557 177282.171875 144.055847 6637.176758 144.084106 17896.275391 144.101379 12382.137695 146.099747 66266.828125 150.112061 2619.329102 152.911804 2234.932373 165.130386 2832.36084 174.09436 14307.30957 174.10791 1932.987183 175.023315 2122.371582 175.061157 22219.431641 183.121811 1885.277954 185.588791 2029.118652 192.050262 2560.593994 192.069641 4309.571289 192.073547 2196.474854 192.088287 15444.03125 192.105377 421314.9375 192.122971 72130.242188 192.135941 2442.892822 192.139374 2281.574707 END IONS BEGIN IONS TITLE=CCMSLIB00016345187 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C10H19NO2S/c1-14-8-4-7-11-10(9(12)13)5-2-3-6-10/h11H,2-8H2,1H3,(H,12,13) INCHIAUX=MDKQLOTVIHPUQU-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345187 SCANS=2160 55.055092 38097.105469 56.050209 1898.934814 58.995811 9218.586914 61.011459 10890.547852 69.070648 13905.205078 70.065857 3976.561768 72.077492 1965.401489 73.011169 9698.610352 75.026993 22489.625 76.022362 2872.681396 77.545311 2000.78125 79.054893 6501.546387 81.070427 2389.351807 83.086113 5860.79248 86.990479 28475.908203 87.02681 4361.312988 88.022079 33219.1875 88.4571 1959.437378 89.038147 2530.38501 89.04245 172141.28125 89.050629 2746.20459 90.03775 31669.904297 91.875053 1926.367676 92.551857 9265.94043 93.069908 2275.102539 95.086014 9174.321289 97.101532 69258.882812 100.112427 12104.890625 102.037422 3226.736328 102.055359 6575.367676 102.601028 2166.006836 105.000793 39215.359375 109.076202 3724.270996 113.041733 1936.96106 113.071709 3044.549561 114.091637 3173.723145 114.12149 2417.355713 114.127907 136406.90625 121.101448 2186.000977 122.027077 9212.902344 122.096657 3178.306885 124.112099 3254.470459 126.127831 20302.453125 127.057457 8137.766602 128.070801 2381.685303 129.073212 8725.931641 130.068558 5350.421387 131.088882 19138.039062 131.11792 3895.585693 134.026901 30676.154297 138.127457 4001.718018 142.086426 2663.404541 142.302917 2328.175537 144.084503 2831.900635 145.031586 20685.289062 146.099365 3351.751709 155.088501 11456.126953 158.117081 3091.832764 170.100418 4973.988281 170.117493 6450.178711 172.115173 351132.9375 173.091873 15688.936523 173.290283 2077.833496 175.060837 8142.270996 184.132721 15623.355469 200.109787 6911.959473 201.093765 9519.081055 213.808807 2025.063965 218.12059 640176.5625 218.191681 6501.532715 218.211426 6272.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016345188 PEPMASS=166.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCS INCHI=InChI=1S/C6H15NS2/c1-9-6-2-3-7-4-5-8/h7-8H,2-6H2,1H3 INCHIAUX=UJAQQEAPUCXFDF-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345188 SCANS=2161 55.05508 328855.625 55.401192 125164.242188 56.592121 126101.976562 58.065922 373958.9375 59.018509 122402.429688 61.011459 16519357.0 61.013969 296941.09375 75.026993 941529.625 77.892372 129494.851562 78.389343 120448.554688 86.993156 124470.851562 89.030937 698124.125 89.033546 552835.5625 89.04245 123743200.0 89.053871 830179.125 89.960457 120882.054688 90.03801 168578.515625 91.038193 783112.5625 92.554222 359597.0625 106.068764 9987708.0 116.649597 139041.828125 118.068748 2381580.5 118.974739 152985.1875 132.084183 447639.90625 148.874161 152016.75 166.071671 43866088.0 166.104721 745912.6875 167.633331 166819.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016345189 PEPMASS=166.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCS INCHI=InChI=1S/C6H15NS2/c1-9-6-2-3-7-4-5-8/h7-8H,2-6H2,1H3 INCHIAUX=UJAQQEAPUCXFDF-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345189 SCANS=2162 55.140949 70002.96875 58.06591 212289.34375 61.01144 7253994.5 61.01405 137734.25 64.519096 73933.789062 64.671463 80524.914062 66.292847 69223.9375 75.027031 147851.765625 78.832733 84790.835938 85.835159 82620.234375 89.030937 332676.59375 89.033546 258623.3125 89.042419 57192140.0 89.053963 429249.625 92.550209 316207.84375 95.35865 80885.296875 103.985817 86289.179688 106.068733 5039092.5 110.547997 81323.195312 114.891823 81155.515625 115.060867 81922.484375 118.068604 1100964.75 148.697891 93494.375 166.071594 20621438.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345190 PEPMASS=210.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CS)C(=O)O INCHI=InChI=1S/C7H15NO2S2/c1-12-4-2-3-8-6(5-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10) INCHIAUX=LRSWBHJBDSIUAO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345190 SCANS=2163 52.51458 75388.984375 52.81797 69991.046875 55.054939 117606.28125 58.065948 97810.523438 58.99577 493234.03125 61.008308 88978.84375 61.011471 2533759.5 62.499908 84697.265625 74.019363 99539.6875 86.98555 152689.28125 86.990448 1350702.0 89.027542 211423.8125 89.04245 71904000.0 89.053879 507836.53125 90.037682 1197460.25 92.552147 202374.875 105.000702 1964121.75 106.068871 1310349.625 116.052834 258933.828125 162.058151 1851809.125 162.070679 173762.703125 164.041992 229899.96875 164.055939 5116138.5 176.0737 136672.046875 210.061386 18959956.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345191 PEPMASS=163.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCN INCHI=InChI=1S/C7H18N2S/c1-10-7-3-6-9-5-2-4-8/h9H,2-8H2,1H3 INCHIAUX=GMNFZLMVYCWBPF-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345191 SCANS=2164 51.118111 3809.281738 58.065941 342545.8125 58.06818 4987.854492 60.04509 8459.25 61.011372 30544.523438 70.065971 13946.214844 72.044861 17389.992188 73.048347 19032.972656 85.029114 7131.476562 85.047997 12241.889648 89.042412 1402530.125 89.053749 10901.507812 92.550041 7129.356445 97.988136 4970.496582 98.096786 122841.289062 98.102119 3461.115234 106.068733 36325.558594 115.123306 15836.357422 118.06871 49342.011719 127.058487 8265.953125 132.08371 5305.244629 145.06871 10193.209961 146.07547 22289.460938 146.08107 14155.62793 146.099548 3384756.5 146.123352 22775.367188 159.759857 4967.918457 163.080612 50428.160156 163.097473 16926.482422 163.104141 8520.881836 163.126007 2645416.25 163.15416 19620.121094 164.698349 4678.077148 182.90834 5231.318359 END IONS BEGIN IONS TITLE=CCMSLIB00016345192 PEPMASS=291.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCCCSC)C(=O)O)NC INCHI=InChI=1S/C12H26N4O2S/c1-13-12(14-2)16-7-4-6-10(11(17)18)15-8-5-9-19-3/h10,15H,4-9H2,1-3H3,(H,17,18)(H2,13,14,16)/t10-/m0/s1 INCHIAUX=MZQSFNOWIFTJKH-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345192 SCANS=2165 53.255291 4192.617188 54.280102 4237.589844 61.01152 19948.607422 70.065857 77655.398438 71.061142 37109.015625 72.045273 7634.359375 72.081497 16975.111328 72.795288 5778.971191 84.081337 23960.873047 84.086143 4983.598633 88.087463 635620.0625 89.042458 849149.875 92.549477 12043.259766 96.13813 6205.493652 97.076508 27877.71875 98.060463 10247.163086 106.068733 41597.121094 111.091927 13250.53125 112.112633 34222.152344 113.071083 54562.015625 115.018013 5572.478027 116.07106 14460.426758 126.475471 5571.809082 128.07045 34365.824219 128.812698 4938.755371 131.118484 7216.249023 140.117935 15673.425781 141.102219 80372.5625 142.133743 70219.484375 154.13327 6623.529297 155.08168 28047.890625 156.101669 35983.917969 158.100082 141117.421875 158.128601 708214.6875 160.10141 6911.182617 160.115234 381009.25 160.128708 11198.791992 168.113708 8009.313965 185.110016 12348.708008 186.123474 47561.851562 198.123856 8236.96875 200.12059 7186.809082 201.105957 19695.484375 202.137177 197479.515625 203.120773 110335.078125 204.105057 800080.0 221.131287 12540.238281 229.100281 12910.96582 245.211761 12030.376953 246.126633 503434.84375 247.194778 54479.273438 252.24321 6458.478027 273.141357 10489.077148 273.173584 32551.324219 274.16394 18648.033203 291.117157 23198.039062 291.184448 3600429.25 291.241119 10634.253906 291.25238 28065.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016345193 PEPMASS=291.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CCCSC INCHI=InChI=1S/C12H26N4O2S/c1-14-12(16(2)8-5-9-19-3)15-7-4-6-10(13)11(17)18/h10H,4-9,13H2,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1 INCHIAUX=LYZOEHFKWKYEJE-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345193 SCANS=2166 53.255291 4192.617188 54.280102 4237.589844 61.01152 19948.607422 70.065857 77655.398438 71.061142 37109.015625 72.045273 7634.359375 72.081497 16975.111328 72.795288 5778.971191 84.081337 23960.873047 84.086143 4983.598633 88.087463 635620.0625 89.042458 849149.875 92.549477 12043.259766 96.13813 6205.493652 97.076508 27877.71875 98.060463 10247.163086 106.068733 41597.121094 111.091927 13250.53125 112.112633 34222.152344 113.071083 54562.015625 115.018013 5572.478027 116.07106 14460.426758 126.475471 5571.809082 128.07045 34365.824219 128.812698 4938.755371 131.118484 7216.249023 140.117935 15673.425781 141.102219 80372.5625 142.133743 70219.484375 154.13327 6623.529297 155.08168 28047.890625 156.101669 35983.917969 158.100082 141117.421875 158.128601 708214.6875 160.10141 6911.182617 160.115234 381009.25 160.128708 11198.791992 168.113708 8009.313965 185.110016 12348.708008 186.123474 47561.851562 198.123856 8236.96875 200.12059 7186.809082 201.105957 19695.484375 202.137177 197479.515625 203.120773 110335.078125 204.105057 800080.0 221.131287 12540.238281 229.100281 12910.96582 245.211761 12030.376953 246.126633 503434.84375 247.194778 54479.273438 252.24321 6458.478027 273.141357 10489.077148 273.173584 32551.324219 274.16394 18648.033203 291.117157 23198.039062 291.184448 3600429.25 291.241119 10634.253906 291.25238 28065.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016345194 PEPMASS=268.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO5S/c1-17-4-2-3-11-7(5-12)9(15)10(16)8(14)6-13/h5,7-11,13-16H,2-4,6H2,1H3/t7-,8+,9+,10+/m0/s1 INCHIAUX=CDKNGNRSLMKJAZ-SGIHWFKDSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345194 SCANS=2167 56.050381 10680.28418 60.003441 5053.630859 61.00861 11624.631836 61.01141 88839.226562 61.014259 6089.952148 75.018227 16941.460938 75.026947 3236535.0 75.035957 24820.261719 77.022774 9237.44043 79.054916 32191.898438 81.070427 30240.53125 87.366814 5782.437012 88.070679 8572.387695 88.076157 222834.421875 89.042427 6367.242676 89.896004 5963.432129 92.552361 32103.935547 94.06546 11533.74707 97.065224 22226.388672 101.04232 10577.582031 104.053398 14354.874023 105.03669 10400.712891 109.076057 94427.429688 110.096443 9183.379883 113.042374 9518.12793 115.057831 23306.908203 116.053017 147879.671875 121.013924 9647.351562 127.057808 25131.087891 128.052643 10147.316406 128.106903 69162.757812 128.11525 8444.908203 129.073318 79555.015625 131.088898 13672.012695 132.102097 12059.02832 133.084961 8478.27832 142.068604 10861.597656 143.052902 19089.839844 145.068222 22376.009766 146.063263 13481.794922 146.099564 198834.46875 149.172256 7477.6875 154.068207 40758.289062 154.122498 10012.18457 158.100006 10157.875 172.079865 7847.064453 175.024017 16065.709961 175.060516 41784.734375 175.438629 5918.784668 177.054504 9457.78125 177.061127 14676.06543 177.076294 765792.6875 193.07135 485996.375 202.071915 98097.90625 202.135071 123465.976562 204.087921 20910.863281 204.149796 29563.171875 220.082291 61485.265625 220.118378 24413.095703 220.136993 9947.572266 250.075714 33346.03125 250.129364 83533.210938 268.062073 26911.837891 268.071198 16120.824219 268.080353 22558.767578 268.122406 1443459.875 268.142914 969954.625 268.218567 13633.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016345195 PEPMASS=224.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C8H17NO2S2/c1-13-6-2-4-9-7(3-5-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/t7-/m0/s1 INCHIAUX=LTLUTZBXZYOQLO-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345195 SCANS=2168 52.44096 2066.253662 52.763691 2266.694336 55.055 4493.807129 56.018341 2811.221924 61.008259 3143.784668 61.01144 64977.742188 64.035873 1909.523071 67.054878 10553.392578 67.243561 2335.788574 68.058212 10079.84082 70.065697 4524.050293 70.256973 2365.056152 71.652351 2263.081055 73.01133 2492.23584 75.027061 6184.269531 76.022232 2416.708496 89.04245 1714154.125 89.05397 12175.575195 89.064232 2851.019775 92.553047 11235.270508 94.28051 2507.469238 95.049522 52486.105469 96.052879 92709.976562 97.076187 4410.402344 102.037727 3494.900391 104.053284 28033.912109 106.068741 2845.878174 109.075928 2459.511475 115.057953 3182.217529 120.011391 3019.369385 130.068405 15029.605469 136.142578 2656.316406 144.084015 189950.875 144.095718 5713.860352 148.041946 2965.219238 159.047195 10228.99707 160.052658 28052.621094 160.078613 7673.612305 160.114914 3204.656738 161.045212 3332.227783 161.086899 4615.103516 176.073792 50564.550781 176.563385 2636.94458 178.071609 220813.375 179.05513 3252.500244 206.066681 9097.99707 224.076981 916497.3125 224.125504 8724.84375 224.12973 7946.603516 224.213364 14010.478516 224.231995 2470.560059 END IONS BEGIN IONS TITLE=CCMSLIB00016345196 PEPMASS=121.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNN INCHI=InChI=1S/C4H12N2S/c1-7-4-2-3-6-5/h6H,2-5H2,1H3 INCHIAUX=AYSUSARUZNZYAJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345196 SCANS=2169 50.490768 2278.913818 54.709011 2872.426025 55.05513 2582.481934 56.050228 5126.771973 60.998871 5782.855957 61.011471 94279.21875 61.32349 2456.529541 62.114689 3036.848145 66.85582 2445.974609 73.076736 368692.5625 75.027069 9583.929688 76.005501 6725.284668 76.010803 6403.697754 76.013069 21483.806641 76.02224 3284352.25 76.029297 13185.201172 76.031303 19736.017578 76.034012 8437.630859 76.03643 4932.231445 76.041206 4983.672852 89.031036 21151.443359 89.042473 727807.3125 92.549957 3415.43457 104.053192 634991.625 113.093559 3336.827637 121.065308 41797.871094 121.079353 48532.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345197 PEPMASS=214.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3S/c1-13(5-3-7-14-2)6-4-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12) INCHIAUX=OMULRCDWUHBFRS-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345197 SCANS=2170 52.15432 20599.630859 53.533539 53246.105469 61.01144 85902.3125 62.68465 21799.726562 63.154579 23043.214844 68.050293 23348.029297 71.207703 24791.205078 78.037857 39131.007812 82.954887 23823.269531 89.042427 3266852.75 92.550461 46762.152344 96.069351 31754.837891 97.076408 8536466.0 109.076241 4561199.5 118.068542 351040.78125 126.102654 25620.525391 131.118439 31606.861328 138.101776 44511.960938 164.118195 102034.578125 166.133698 234085.75 169.420166 26572.626953 196.091293 30848.417969 212.121582 80536.617188 214.09407 185860.046875 214.102753 147092.34375 214.136841 25033200.0 214.171005 135432.25 214.17952 190457.4375 214.192047 58625.953125 214.25174 168007.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016345198 PEPMASS=214.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3S/c1-13(5-3-7-14-2)6-4-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12) INCHIAUX=OMULRCDWUHBFRS-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345198 SCANS=2171 50.91713 7346.67334 53.533459 56251.074219 54.03511 8222.640625 56.050381 26701.177734 59.79287 6812.282715 61.011379 117086.570312 63.2089 8689.542969 63.251419 7117.768066 67.04248 8958.265625 68.05024 86574.765625 70.065811 32048.267578 80.05014 11113.999023 81.045563 9471.607422 82.053352 9415.232422 82.065681 19054.830078 83.765617 8612.024414 89.030861 28976.523438 89.04245 4734619.5 89.054024 30361.599609 92.552391 36674.390625 94.052788 9597.737305 96.069473 48122.992188 97.048737 16240.695312 97.059547 33762.664062 97.06337 91437.320312 97.066017 75862.148438 97.076424 12573958.0 97.086807 62328.832031 97.0895 87537.640625 97.093193 31201.304688 97.100677 18682.832031 108.140617 8308.505859 109.060722 51116.257812 109.064453 30031.529297 109.076263 6619989.5 109.09169 44765.417969 118.068588 541355.75 126.102493 24003.189453 136.41626 8292.879883 138.102295 72032.09375 164.118042 158618.953125 166.133606 296281.625 192.669662 9308.700195 199.115646 14095.658203 212.120865 61079.207031 213.816681 11382.016602 214.045746 21553.400391 214.069885 31573.271484 214.082031 67524.625 214.09404 213350.609375 214.102951 141620.828125 214.136917 26996706.0 214.171204 152969.828125 214.179611 200600.046875 214.192139 56190.667969 214.203735 32821.585938 214.217026 36117.925781 214.252762 60806.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016345199 PEPMASS=258.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C11H19N3O2S/c1-14-8-12-7-9(14)6-10(11(15)16)13-4-3-5-17-2/h7-8,10,13H,3-6H2,1-2H3,(H,15,16)/t10-/m0/s1 INCHIAUX=VRUUMBDELNYXOS-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345199 SCANS=2172 53.325779 6832.395508 55.070728 7257.963867 63.50988 7248.875 68.902878 7676.778809 70.065773 24517.431641 71.982803 21757.769531 82.273483 8339.645508 83.060944 138465.828125 86.015388 43073.3125 88.039841 116882.8125 89.042419 133173.921875 95.060913 17989.140625 96.062202 12240.785156 96.068588 506766.71875 97.063583 24898.628906 97.076424 2952022.25 99.092201 11245.926758 105.68895 9352.417969 106.065453 13360.644531 109.068573 16503.763672 109.076263 668856.25 109.084007 17976.306641 110.071587 90004.476562 113.672607 8311.399414 118.068573 279386.71875 118.076752 15537.038086 121.064743 11518.819336 124.08696 985330.9375 125.071259 61505.683594 125.087143 9843.686523 125.094727 599395.6875 126.093307 16137.698242 126.10257 318757.1875 132.084442 21298.476562 135.055435 13888.568359 141.065613 35041.464844 150.103104 11897.264648 152.118393 32213.955078 153.065628 356208.4375 156.08403 33636.652344 157.177475 18069.185547 162.058304 76832.773438 173.11084 17994.216797 182.063248 18718.935547 196.10817 25092.904297 197.110367 15251.858398 212.12088 9730.5 214.119705 8704.616211 214.136993 325390.8125 240.115692 65276.640625 258.071198 31188.138672 258.126648 4038205.5 258.242737 18853.267578 258.277344 11257.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016345200 PEPMASS=180.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCSC INCHI=InChI=1S/C7H17NS2/c1-9-6-3-4-8-5-7-10-2/h8H,3-7H2,1-2H3 INCHIAUX=BQROOCVFEPAAET-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345200 SCANS=2173 51.892948 2002.983521 58.065929 1889.48999 58.995621 1584.17749 61.011509 6848.830078 75.02697 907669.1875 75.035881 6403.862793 77.855743 1541.145752 86.656517 1676.747803 88.076202 3508.219971 89.042427 66754.09375 92.554001 1931.703125 99.096626 2126.2229 103.058037 3728.049561 105.070259 5447.648438 108.096931 42766.417969 109.076286 3192.235352 110.112801 3475.441895 116.053337 2762.811768 116.107681 3771.478027 117.808228 1888.755005 119.052643 9072.601562 120.084343 4383.48291 121.06501 4444.970215 122.726913 1813.076294 126.120239 2959.848633 126.143883 15336.671875 129.503143 1859.174561 130.068726 3138.904785 132.08429 3511.885742 151.100815 2223.976318 152.117889 2455.541016 153.154434 89246.828125 162.094177 3987.090576 162.127457 3773.742432 180.068344 12763.983398 180.087311 125453.015625 180.103058 7440.589355 180.122345 3971.306885 180.138214 15132.587891 180.165054 34182.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016345201 PEPMASS=180.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCSC INCHI=InChI=1S/C7H17NS2/c1-9-6-3-4-8-5-7-10-2/h8H,3-7H2,1-2H3 INCHIAUX=BQROOCVFEPAAET-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345201 SCANS=2174 50.760872 9431.820312 50.96104 9125.94043 52.36544 8953.106445 57.135368 10502.06543 58.46706 9064.432617 58.995811 9353.459961 61.011459 68791.421875 75.010239 13924.449219 75.01815 71762.632812 75.026978 9229937.0 75.781548 13369.75 89.04245 820938.8125 103.057823 19604.951172 120.084167 84782.734375 132.084137 54572.769531 176.287628 12293.597656 180.08725 1476515.25 180.166321 12490.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016345202 PEPMASS=219.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCNC(C)=O INCHI=InChI=1S/C10H22N2OS/c1-10(13)12-8-4-3-6-11-7-5-9-14-2/h11H,3-9H2,1-2H3,(H,12,13) INCHIAUX=LXCMUMRLZBXZDQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345202 SCANS=2175 54.78735 15289.548828 58.484711 6599.803711 59.784679 7576.101074 59.851688 6371.343262 60.045219 13348.782227 61.011452 55198.101562 66.391731 6531.69873 66.621063 7461.641113 70.497093 6985.143066 72.045052 118978.328125 72.081459 149541.125 73.011353 8550.743164 89.042419 2037733.25 90.045769 20597.115234 92.551651 34536.234375 106.068649 48273.605469 112.112167 32985.230469 114.091507 2536021.75 131.088684 31227.359375 143.118271 13027.473633 146.035095 12465.530273 146.098862 14635.254883 158.098343 8413.279297 159.193695 13475.926758 160.115204 420551.4375 171.148712 120837.78125 173.118576 65553.695312 177.143326 9827.28418 191.36969 7950.210938 202.126297 63304.351562 209.372208 8084.979004 219.095306 18396.326172 219.106842 41090.351562 219.128815 61373.507812 219.152176 7457687.0 219.186768 49463.480469 219.195969 50725.929688 219.235062 14093.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016345203 PEPMASS=219.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCNC(C)=O INCHI=InChI=1S/C10H22N2OS/c1-10(13)12-8-4-3-6-11-7-5-9-14-2/h11H,3-9H2,1-2H3,(H,12,13) INCHIAUX=LXCMUMRLZBXZDQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345203 SCANS=2176 54.787319 11644.355469 58.483261 5470.054199 60.045139 8346.25 61.011429 55745.324219 64.734833 5443.79248 72.045097 118699.992188 72.081467 141286.34375 72.085548 6628.318359 84.08136 12715.641602 89.042458 1673726.75 89.053802 11631.145508 92.55043 8958.080078 100.075462 6475.72998 106.068802 40507.996094 112.112137 20561.724609 114.091553 2167609.25 114.104874 8429.097656 114.108162 20858.798828 122.610786 5920.114258 131.117706 9431.804688 132.121628 6660.796875 143.118225 6129.394531 160.105591 9892.322266 160.115234 330653.0 160.128967 5913.099121 171.149017 92827.421875 174.131088 17538.787109 177.1418 9687.139648 202.125977 54635.667969 217.589844 6960.621094 219.152283 6578714.0 219.196762 42875.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016345204 PEPMASS=164.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCO INCHI=InChI=1S/C7H17NOS/c1-10-7-3-5-8-4-2-6-9/h8-9H,2-7H2,1H3 INCHIAUX=DPTFJGCEYOWPPJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345204 SCANS=2177 55.055069 18084.023438 56.05032 418760.0 61.008209 28277.396484 61.01144 695921.1875 61.013821 13464.572266 66.525261 12124.402344 69.130913 12130.427734 73.011261 38660.234375 73.814774 13673.993164 73.89592 13327.556641 76.022324 13703.0625 78.988029 14498.583008 86.209923 12342.915039 87.026947 34552.035156 88.076111 33264.292969 89.042427 10322124.0 89.053673 68931.585938 92.552177 31890.068359 98.096687 18482.767578 99.02655 20481.417969 104.053192 339875.09375 116.052971 949239.1875 116.107117 586241.875 116.115387 22728.371094 118.068626 16135.467773 118.998573 89994.21875 146.09938 55235.433594 147.029221 77891.820312 160.343246 14649.676758 164.041733 29818.044922 164.056107 767253.375 164.081192 74047.726562 164.08696 41014.304688 164.110168 9626199.0 164.132965 51753.492188 164.138809 74095.898438 169.485901 16835.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016345205 PEPMASS=164.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCO INCHI=InChI=1S/C7H17NOS/c1-10-7-3-5-8-4-2-6-9/h8-9H,2-7H2,1H3 INCHIAUX=DPTFJGCEYOWPPJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345205 SCANS=2178 52.244911 12212.682617 54.644588 12591.828125 61.011478 258570.890625 74.784576 13927.359375 79.787827 18353.414062 88.076187 25163.201172 89.031273 42753.339844 89.042458 8931211.0 89.054031 58652.652344 92.548782 38740.03125 92.554573 38346.191406 98.096909 23299.701172 108.960869 16856.695312 116.107147 489862.46875 146.09964 26304.482422 160.362152 17715.173828 164.08165 66466.867188 164.110199 8156206.0 164.133316 30969.648438 164.138947 72558.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016345206 PEPMASS=177.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCN INCHI=InChI=1S/C8H20N2S/c1-11-8-4-7-10-6-3-2-5-9/h10H,2-9H2,1H3 INCHIAUX=NPVDPZGSSGPVJX-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345206 SCANS=2179 52.519089 1356.518188 56.77084 1654.864014 58.79232 1466.030273 61.0116 3923.67041 70.676537 1523.815918 72.073227 2867.256104 72.081451 541923.8125 72.843323 1727.63916 84.081429 5514.613281 89.042419 184804.734375 90.97715 11939.049805 92.553596 2539.628906 106.068771 7809.047363 112.112228 19341.994141 140.35408 2074.427734 160.115158 457647.46875 177.048676 3617.886719 177.141708 140356.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016345207 PEPMASS=177.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCN INCHI=InChI=1S/C8H20N2S/c1-11-8-4-7-10-6-3-2-5-9/h10H,2-9H2,1H3 INCHIAUX=NPVDPZGSSGPVJX-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345207 SCANS=2180 51.416809 5324.794434 54.527088 5320.037109 58.08551 5537.587891 61.01152 24809.5 72.08149 3179960.0 72.089783 25975.130859 84.081383 27871.556641 89.042473 1096933.875 106.062752 6306.162598 106.06884 45944.355469 111.889076 7118.942383 112.112297 133055.65625 146.099167 8621.494141 160.115265 2587466.75 160.142822 24953.148438 163.397583 7441.158691 176.914108 8024.962891 177.077271 13596.317383 177.141769 806777.6875 196.836411 7086.212402 END IONS BEGIN IONS TITLE=CCMSLIB00016345208 PEPMASS=177.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCN INCHI=InChI=1S/C8H20N2S/c1-11-8-4-7-10-6-3-2-5-9/h10H,2-9H2,1H3 INCHIAUX=NPVDPZGSSGPVJX-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345208 SCANS=2181 51.70776 14204.639648 61.01157 52212.90625 72.081467 7365529.5 72.089844 55907.4375 73.110107 13936.945312 73.897636 15677.574219 80.095161 17018.052734 84.081543 56493.925781 89.042442 2505639.0 89.543694 17458.376953 90.037666 25021.548828 92.553558 82889.679688 106.068993 103459.234375 112.112244 291232.625 113.264473 16635.109375 117.710327 17148.556641 136.041733 25633.65625 149.923279 16531.818359 159.516342 16013.878906 160.087784 51084.035156 160.115204 7043655.0 160.142929 48791.390625 177.141739 2222739.0 192.754135 18728.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016345209 PEPMASS=250.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCSC)C(=O)O INCHI=InChI=1S/C10H19NO2S2/c1-3-6-15-8-9(10(12)13)11-5-4-7-14-2/h3,9,11H,1,4-8H2,2H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BFAFGCKWNRWLRC-VIFPVBQESA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345209 SCANS=2182 58.066051 2152.797607 58.99575 2866.793701 61.01144 54587.097656 62.345322 1918.352295 63.007118 3020.095215 65.360367 1891.444946 67.208778 1885.872192 69.070763 3190.887695 70.065521 4096.39209 72.081619 8601.474609 72.146332 2134.864502 73.011322 342717.1875 73.01561 5797.515137 75.026917 47596.351562 76.022217 9244.712891 76.076332 3979.505371 79.050163 2625.212646 79.054817 91897.515625 81.07048 21277.556641 82.065773 12861.844727 86.990379 5954.478027 87.026947 19180.900391 88.021873 2263.730957 88.07605 11395.483398 89.038101 3133.177002 89.042419 206512.6875 91.038101 3569.626465 92.052948 15203.625 92.550713 12011.558594 93.070427 5335.888672 94.065598 6989.390137 95.049713 3498.326904 95.060791 5193.388184 95.085953 13705.208008 96.081169 4637.487305 97.076683 3329.856201 98.09687 9606.720703 99.026627 6558.522461 99.09201 6862.361816 100.076103 11638.418945 101.042297 5149.395508 104.053291 19344.578125 105.056572 12024.12793 106.068939 15769.731445 109.076286 32294.742188 113.042053 8230.706055 113.107437 3738.230957 114.036438 3086.964111 114.083412 3208.89917 114.091476 83788.953125 115.058167 3248.408691 117.102524 25831.744141 118.068733 6123.791504 118.998558 2584.571045 121.014122 18910.996094 127.057518 78567.664062 128.052689 5764.224609 128.106995 13455.450195 129.073196 153695.921875 130.086212 5315.90625 131.036789 2456.840576 131.117813 94713.507812 133.033752 11480.105469 134.027039 10266.488281 135.030151 2966.906494 141.102127 8648.947266 142.068237 7766.282227 143.052536 5100.432129 144.055603 6568.501953 145.031616 999131.625 146.051804 4767.188477 146.099777 19628.958984 154.067856 15964.392578 154.121658 3669.86084 158.099243 8536.897461 159.11261 227173.34375 161.045059 29400.777344 162.040329 17073.308594 169.501831 2780.099121 170.098312 2417.069824 173.128265 87404.984375 173.142822 5293.472168 174.057922 7008.134766 175.060684 165404.546875 176.05394 6434.625 176.074188 14146.849609 186.184418 6811.685059 191.072876 2810.206299 200.073318 3183.119873 202.071106 32398.789062 202.089722 23114.310547 202.123978 29744.208984 204.087875 20240.861328 208.046432 9194.579102 250.092667 397759.3125 250.12851 286319.59375 250.181183 11668.459961 250.228592 19449.128906 259.992126 2396.062744 END IONS BEGIN IONS TITLE=CCMSLIB00016345210 PEPMASS=250.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCSC)C(=O)O INCHI=InChI=1S/C10H19NO2S2/c1-3-6-15-8-9(10(12)13)11-5-4-7-14-2/h3,9,11H,1,4-8H2,2H3,(H,12,13)/t9-/m0/s1 INCHIAUX=BFAFGCKWNRWLRC-VIFPVBQESA-N PUBMED=3-(methylthio)propanal_Amine_batch5_P5_A12.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345210 SCANS=2183 61.011349 9147.828125 61.970409 2553.250244 73.011368 134197.65625 73.595047 2101.429199 74.219971 2203.54126 75.018181 6804.208984 75.026993 1295563.375 75.030327 20175.882812 75.035896 8988.529297 76.026314 123796.804688 76.030197 508330.53125 77.022751 167253.796875 77.029411 4420.884277 79.054977 12570.539062 79.801498 2353.546387 81.070396 4687.021973 82.065697 4976.943848 87.026642 3302.216309 88.022179 2991.439209 89.042473 68184.5 92.041542 6636.143066 92.053337 1133213.875 92.549858 9861.823242 93.051941 69198.367188 93.056892 420230.40625 94.049088 168212.6875 94.058456 3453.834229 94.06546 3979.808594 95.085793 5851.353516 98.096443 4477.446289 105.000748 3042.179932 106.068733 5384.734863 109.075943 3407.438965 113.042702 3304.953857 114.091621 6475.071777 120.08094 5355.961426 127.057533 10223.198242 128.065582 2337.295166 129.073242 34081.386719 131.11795 4934.248535 134.027039 3437.375 142.068573 7403.657715 145.031631 400943.78125 146.099792 13643.746094 154.068451 7202.062012 156.214996 2524.019287 157.095169 9314.294922 158.091095 39788.886719 159.095123 40919.070312 159.112076 17423.820312 161.04538 2927.462402 162.040649 3609.851074 168.083435 2988.856445 175.061035 10293.642578 176.074127 2934.897217 178.071228 3532.145508 202.071426 18788.154297 202.088913 4777.095703 202.13353 3516.329102 204.087219 17072.160156 246.021576 2461.498291 250.092941 154687.828125 250.162994 4663.324707 END IONS BEGIN IONS TITLE=CCMSLIB00016345211 PEPMASS=146.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C7H15NO2/c1-4-5-8-7(2,3)6(9)10/h8H,4-5H2,1-3H3,(H,9,10) INCHIAUX=MSHRLZROIXIQJV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345211 SCANS=2184 58.06599 906591.4375 59.050018 265794.5 60.081669 400033.4375 72.851486 50570.5 78.980431 47653.453125 82.841339 44392.269531 85.968353 48949.082031 87.044701 242691.59375 92.553596 216971.015625 100.083618 50802.953125 100.094971 120770.1875 100.098877 327024.5625 100.101631 234430.046875 100.112534 44149348.0 100.123444 265133.625 100.126221 326674.40625 100.12999 100260.960938 100.138069 87637.234375 104.070892 149395.125 105.110847 51013.34375 132.675659 41148.550781 146.093704 133022.015625 146.117523 19688056.0 147.529663 51580.921875 161.34523 44142.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016345212 PEPMASS=146.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C7H15NO2/c1-4-5-8-7(2,3)6(9)10/h8H,4-5H2,1-3H3,(H,9,10) INCHIAUX=MSHRLZROIXIQJV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345212 SCANS=2185 51.92765 11038.365234 58.06604 23465.755859 60.08165 776066.5 60.08411 9226.168945 69.034363 64441.167969 71.04998 28300.111328 86.060669 2443438.0 87.033623 50844.324219 87.036232 33931.847656 87.044647 7045947.0 87.055672 43083.785156 87.061882 22986.900391 92.553169 31491.859375 100.112984 16441.066406 103.744972 14122.754883 110.096779 36461.511719 128.107086 2970776.25 146.093735 58487.328125 146.117508 8266037.5 146.155136 21962.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016345213 PEPMASS=146.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C7H15NO2/c1-4-5-8-7(2,3)6(9)10/h8H,4-5H2,1-3H3,(H,9,10) INCHIAUX=MSHRLZROIXIQJV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345213 SCANS=2186 54.30759 8170.17041 58.065979 13131.542969 60.081669 488332.28125 69.034248 42852.339844 70.657562 9839.049805 71.049767 18621.371094 73.011307 82800.304688 74.010902 16230.329102 74.01474 57830.351562 86.060677 1495382.5 86.096893 9469.53125 87.04467 4261868.0 87.055634 38090.078125 90.549767 10663.999023 92.550171 16181.15332 100.112846 23508.863281 110.096893 16973.052734 118.06852 13041.177734 123.191383 9406.163086 128.107132 1706745.875 128.123108 40838.386719 137.477768 8929.788086 146.093582 23209.431641 146.098679 38462.582031 146.117538 4821359.0 146.153931 17380.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016345214 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO2/c1-2-7-10-9(8(11)12)5-3-4-6-9/h10H,2-7H2,1H3,(H,11,12) INCHIAUX=DJEUDAGOSZXPHV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345214 SCANS=2187 60.081638 1169933.5 63.095982 61883.347656 67.055008 1051403.0 83.8181 60892.054688 84.081383 1625056.25 84.086311 136635.015625 92.549713 220343.953125 95.049667 247886.75 102.110947 68545.234375 126.08532 107678.0 126.108383 804814.0625 126.112846 502196.15625 126.127869 120922024.0 126.147247 726868.3125 126.164253 127311.09375 130.086853 89124.296875 141.685883 66816.914062 152.312622 65187.996094 154.122375 880504.75 164.771088 61970.75 172.102264 483387.09375 172.108383 346945.625 172.133102 63416564.0 172.157501 412339.34375 172.163895 445779.28125 172.172607 192667.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016345215 PEPMASS=120.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCS INCHI=InChI=1S/C5H13NS/c1-2-3-6-4-5-7/h6-7H,2-5H2,1H3 INCHIAUX=RVHUIQSWHPZCCP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345215 SCANS=2188 60.075329 188982.03125 60.08165 36137220.0 61.0051 416924.3125 61.011501 65517952.0 69.01857 120762.664062 75.027153 411809.46875 86.097122 1182237.0 91.05706 124011.03125 92.053467 608356.4375 92.548828 295019.3125 92.554703 269600.25 120.08432 25082386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345216 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-3-7-5(4-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=GRSMEHYGTYJDFA-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345216 SCANS=2189 58.995838 36512.371094 60.08165 153720.859375 60.084129 1648.384033 60.086121 2490.245605 72.081543 31001.304688 76.022247 13831.579102 84.081429 11813.226562 86.982597 1915.073853 86.985069 3681.689697 86.990517 118253.78125 88.039932 1727.615112 92.053383 4326.538086 92.550072 7456.825684 92.55629 2787.415771 102.128159 7475.372559 105.00087 155411.953125 118.068748 367819.5 123.053108 3366.651367 123.069519 1730.071533 130.086258 47062.121094 146.027313 2158.020752 146.361984 1673.929443 154.609818 1936.538452 164.073853 375396.15625 164.126892 6887.96582 END IONS BEGIN IONS TITLE=CCMSLIB00016345217 PEPMASS=117.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCN INCHI=InChI=1S/C6H16N2/c1-2-5-8-6-3-4-7/h8H,2-7H2,1H3 INCHIAUX=OWKYZAGJTTTXOK-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345217 SCANS=2190 51.92181 1642.522583 55.882641 1404.881592 57.058201 1425.981689 57.149349 1417.181274 58.06601 272201.65625 62.74205 1791.98999 72.08152 163959.9375 72.085617 3924.158447 75.092499 9610.917969 81.970627 1885.523926 86.097153 3330.534668 92.552628 5066.270996 99.072853 12632.451172 99.078743 1967.358398 100.098969 12459.25293 100.101913 10814.277344 100.112511 1604746.5 100.126183 9646.171875 100.130127 3615.118408 112.22467 1642.868896 117.066116 5910.646484 117.083511 2151.585449 117.138847 367143.59375 118.108414 1694.261475 END IONS BEGIN IONS TITLE=CCMSLIB00016345218 PEPMASS=245.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C11H24N4O2/c1-4-8-15(3)11(13-2)14-7-5-6-9(12)10(16)17/h9H,4-8,12H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1 INCHIAUX=OMAXEELTNQMMLX-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345218 SCANS=2191 67.308983 2004.577637 69.577408 2201.970459 72.081673 2838.833008 74.041313 1956.295898 75.018333 4831.407227 75.027031 819550.8125 76.030312 6265.192383 77.023064 2669.900391 83.078171 5506.183594 84.08139 4013.125732 86.097191 2632.960938 92.552834 3069.092041 95.078194 14605.020508 100.112297 9304.014648 102.128151 8634.220703 112.10463 2923.378906 114.091583 14736.044922 114.127983 2924.666992 115.13166 4297.506348 117.138924 5135.238281 128.143494 3309.519043 130.086273 4419.312988 131.118271 2205.597168 134.078827 6936.615723 134.083542 8318.810547 134.099808 1307765.5 134.120834 7335.058105 134.13974 2592.66333 135.103561 18407.574219 142.695465 2162.929932 143.036957 5279.776855 143.117996 13623.512695 144.011063 3457.94873 144.083878 7019.059082 145.03157 15740.763672 147.047302 8769.767578 154.159149 4230.908203 157.15062 5622.288574 161.14537 10708.429688 185.182236 23511.880859 199.12648 3054.283936 204.105423 34617.84375 213.19577 13640.555664 227.228867 12065.501953 245.131973 8148.239746 245.160355 28770.990234 245.221573 48669.660156 245.240265 33803.140625 245.266373 23111.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016345219 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C11H24N4O2/c1-4-8-15(3)11(13-2)14-7-5-6-9(12)10(16)17/h9H,4-8,12H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1 INCHIAUX=OMAXEELTNQMMLX-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345219 SCANS=2192 50.907139 33920.554688 55.5714 34412.703125 70.065811 473557.5 71.060982 178042.71875 72.081543 262691.875 84.901749 41766.828125 88.087479 3574591.0 88.092079 54036.539062 92.552254 179092.546875 97.076599 88336.429688 98.060158 51836.941406 99.793922 44577.179688 100.241226 37478.585938 104.77845 38163.734375 112.100769 50463.472656 112.112373 2600245.25 112.118652 31708.253906 113.071312 468083.0 114.127968 3794747.25 116.070671 131703.359375 121.684967 53641.554688 130.123001 41725.109375 139.122589 154160.234375 140.117798 78290.242188 141.102234 309817.25 142.133804 350156.28125 143.031311 90368.460938 144.035095 99341.210938 149.224472 39745.871094 154.070343 46088.0 155.11731 116098.976562 156.149399 797436.9375 157.133499 682304.9375 158.11731 7195440.5 158.128922 2778927.75 158.147583 49455.578125 165.536469 39707.851562 168.113266 64269.117188 175.14328 63732.3125 183.112854 105826.109375 186.123932 162035.59375 200.139328 1279458.0 200.176529 49189.414062 201.206924 152381.421875 202.553268 39751.523438 227.186264 167150.28125 245.196884 14084212.0 245.248932 85831.9375 254.721954 41479.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016345220 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C11H24N4O2/c1-4-8-15(3)11(13-2)14-7-5-6-9(12)10(16)17/h9H,4-8,12H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1 INCHIAUX=OMAXEELTNQMMLX-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345220 SCANS=2193 57.247509 14346.598633 61.2985 18039.060547 69.064789 14852.749023 70.065887 469524.75 71.061111 139560.703125 72.081467 174367.515625 87.762337 14668.654297 88.087502 2586038.5 92.550613 46207.929688 92.928833 15878.765625 96.84687 16997.355469 97.076462 92486.6875 98.060638 58780.988281 112.112389 1831008.875 112.120529 15012.456055 113.071251 263243.03125 114.128014 2624135.0 116.070953 66781.804688 139.122955 102082.171875 140.10791 26899.8125 140.118317 71222.179688 141.065475 19273.638672 141.102051 162343.328125 142.133881 241566.171875 154.133133 20617.558594 155.117889 90969.828125 156.149506 537402.3125 157.123764 11342.450195 157.13353 482020.65625 158.107239 65555.757812 158.117493 4871405.0 158.129105 1970992.375 168.113388 37795.882812 175.14415 45820.003906 183.112946 60200.523438 186.123917 139580.203125 200.124176 17227.3125 200.139282 1001102.6875 200.169418 14076.482422 200.176743 22107.271484 201.207748 142555.25 204.066498 182020.265625 227.186172 115429.867188 245.144302 72423.734375 245.196976 10543729.0 245.24881 58810.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016345221 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C11H24N4O2/c1-4-8-15(3)11(13-2)14-7-5-6-9(12)10(16)17/h9H,4-8,12H2,1-3H3,(H,13,14)(H,16,17)/t9-/m0/s1 INCHIAUX=OMAXEELTNQMMLX-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345221 SCANS=2194 62.291222 2112.341309 86.91861 2095.475098 88.087509 2873.72168 92.047401 3225.248535 92.552757 4138.662109 93.042831 4832.79248 99.969704 2238.712158 102.801033 2438.320312 110.069183 13027.321289 126.127502 3275.419434 134.026794 3231.537354 134.093857 49544.089844 135.052795 8687.648438 138.052109 4308.651367 162.08873 3466.91748 167.013519 7628.27002 177.099731 43669.863281 179.115326 202129.09375 179.13205 3727.927002 180.099319 1272388.25 180.125153 4605.425293 180.132431 10007.158203 190.094986 35994.054688 197.12529 5707.657227 204.110931 33571.769531 208.105591 10214.845703 222.121033 352684.9375 226.086761 18382.474609 249.168274 379094.15625 250.152634 13224.948242 267.119629 5205.140137 267.178802 525508.4375 267.255463 3341.91748 END IONS BEGIN IONS TITLE=CCMSLIB00016345222 PEPMASS=245.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-4-7-14-9(10(16)17)6-5-8-15-11(12-2)13-3/h9,14H,4-8H2,1-3H3,(H,16,17)(H2,12,13,15)/t9-/m0/s1 INCHIAUX=CWLIPJSXOSUJIZ-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345222 SCANS=2195 67.308983 2004.577637 69.577408 2201.970459 72.081673 2838.833008 74.041313 1956.295898 75.018333 4831.407227 75.027031 819550.8125 76.030312 6265.192383 77.023064 2669.900391 83.078171 5506.183594 84.08139 4013.125732 86.097191 2632.960938 92.552834 3069.092041 95.078194 14605.020508 100.112297 9304.014648 102.128151 8634.220703 112.10463 2923.378906 114.091583 14736.044922 114.127983 2924.666992 115.13166 4297.506348 117.138924 5135.238281 128.143494 3309.519043 130.086273 4419.312988 131.118271 2205.597168 134.078827 6936.615723 134.083542 8318.810547 134.099808 1307765.5 134.120834 7335.058105 134.13974 2592.66333 135.103561 18407.574219 142.695465 2162.929932 143.036957 5279.776855 143.117996 13623.512695 144.011063 3457.94873 144.083878 7019.059082 145.03157 15740.763672 147.047302 8769.767578 154.159149 4230.908203 157.15062 5622.288574 161.14537 10708.429688 185.182236 23511.880859 199.12648 3054.283936 204.105423 34617.84375 213.19577 13640.555664 227.228867 12065.501953 245.131973 8148.239746 245.160355 28770.990234 245.221573 48669.660156 245.240265 33803.140625 245.266373 23111.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016345223 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-4-7-14-9(10(16)17)6-5-8-15-11(12-2)13-3/h9,14H,4-8H2,1-3H3,(H,16,17)(H2,12,13,15)/t9-/m0/s1 INCHIAUX=CWLIPJSXOSUJIZ-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345223 SCANS=2196 50.907139 33920.554688 55.5714 34412.703125 70.065811 473557.5 71.060982 178042.71875 72.081543 262691.875 84.901749 41766.828125 88.087479 3574591.0 88.092079 54036.539062 92.552254 179092.546875 97.076599 88336.429688 98.060158 51836.941406 99.793922 44577.179688 100.241226 37478.585938 104.77845 38163.734375 112.100769 50463.472656 112.112373 2600245.25 112.118652 31708.253906 113.071312 468083.0 114.127968 3794747.25 116.070671 131703.359375 121.684967 53641.554688 130.123001 41725.109375 139.122589 154160.234375 140.117798 78290.242188 141.102234 309817.25 142.133804 350156.28125 143.031311 90368.460938 144.035095 99341.210938 149.224472 39745.871094 154.070343 46088.0 155.11731 116098.976562 156.149399 797436.9375 157.133499 682304.9375 158.11731 7195440.5 158.128922 2778927.75 158.147583 49455.578125 165.536469 39707.851562 168.113266 64269.117188 175.14328 63732.3125 183.112854 105826.109375 186.123932 162035.59375 200.139328 1279458.0 200.176529 49189.414062 201.206924 152381.421875 202.553268 39751.523438 227.186264 167150.28125 245.196884 14084212.0 245.248932 85831.9375 254.721954 41479.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016345224 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-4-7-14-9(10(16)17)6-5-8-15-11(12-2)13-3/h9,14H,4-8H2,1-3H3,(H,16,17)(H2,12,13,15)/t9-/m0/s1 INCHIAUX=CWLIPJSXOSUJIZ-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345224 SCANS=2197 57.247509 14346.598633 61.2985 18039.060547 69.064789 14852.749023 70.065887 469524.75 71.061111 139560.703125 72.081467 174367.515625 87.762337 14668.654297 88.087502 2586038.5 92.550613 46207.929688 92.928833 15878.765625 96.84687 16997.355469 97.076462 92486.6875 98.060638 58780.988281 112.112389 1831008.875 112.120529 15012.456055 113.071251 263243.03125 114.128014 2624135.0 116.070953 66781.804688 139.122955 102082.171875 140.10791 26899.8125 140.118317 71222.179688 141.065475 19273.638672 141.102051 162343.328125 142.133881 241566.171875 154.133133 20617.558594 155.117889 90969.828125 156.149506 537402.3125 157.123764 11342.450195 157.13353 482020.65625 158.107239 65555.757812 158.117493 4871405.0 158.129105 1970992.375 168.113388 37795.882812 175.14415 45820.003906 183.112946 60200.523438 186.123917 139580.203125 200.124176 17227.3125 200.139282 1001102.6875 200.169418 14076.482422 200.176743 22107.271484 201.207748 142555.25 204.066498 182020.265625 227.186172 115429.867188 245.144302 72423.734375 245.196976 10543729.0 245.24881 58810.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016345225 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-4-7-14-9(10(16)17)6-5-8-15-11(12-2)13-3/h9,14H,4-8H2,1-3H3,(H,16,17)(H2,12,13,15)/t9-/m0/s1 INCHIAUX=CWLIPJSXOSUJIZ-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345225 SCANS=2198 62.291222 2112.341309 86.91861 2095.475098 88.087509 2873.72168 92.047401 3225.248535 92.552757 4138.662109 93.042831 4832.79248 99.969704 2238.712158 102.801033 2438.320312 110.069183 13027.321289 126.127502 3275.419434 134.026794 3231.537354 134.093857 49544.089844 135.052795 8687.648438 138.052109 4308.651367 162.08873 3466.91748 167.013519 7628.27002 177.099731 43669.863281 179.115326 202129.09375 179.13205 3727.927002 180.099319 1272388.25 180.125153 4605.425293 180.132431 10007.158203 190.094986 35994.054688 197.12529 5707.657227 204.110931 33571.769531 208.105591 10214.845703 222.121033 352684.9375 226.086761 18382.474609 249.168274 379094.15625 250.152634 13224.948242 267.119629 5205.140137 267.178802 525508.4375 267.255463 3341.91748 END IONS BEGIN IONS TITLE=CCMSLIB00016345226 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-2-5-12-7(10(15)16)3-4-9(14)13-8(6-19)11(17)18/h7-8,12,19H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=GXKAVJSJXKHHRV-YUMQZZPRSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345226 SCANS=2199 53.151169 3046.98584 53.66066 3593.510254 56.050339 8101.501465 58.509911 4745.795898 58.829391 3141.766113 58.9958 19789.097656 60.081638 20861.208984 73.277893 10282.527344 74.081581 4309.179688 74.096817 4659.770996 76.022247 67811.5625 80.049858 4948.789551 84.044968 1031877.75 85.028992 48901.59375 86.990463 69318.125 87.044487 3913.162354 88.040001 9438.148438 92.553757 15137.819336 95.332169 4039.939697 98.006432 4547.245117 98.060417 11232.964844 98.09034 5527.364258 98.096786 164507.40625 102.055367 90550.8125 105.000839 154923.890625 110.096947 3995.529785 112.039627 11972.563477 114.037308 11186.553711 118.122711 10018.858398 119.125717 8105.689453 122.027184 445419.15625 122.876717 4238.876953 126.038254 5047.526855 126.055267 8645.451172 126.06636 14273.927734 126.072083 36189.6875 126.076309 30139.9375 126.091408 6042891.0 126.106712 35752.222656 126.110924 38976.316406 130.029984 13776.626953 130.04985 2465864.25 131.033951 6503.129883 142.032028 659810.0625 144.07785 6564.040527 144.101791 579905.6875 154.08577 15221.094727 158.026413 6687.311035 170.026688 39021.722656 172.039017 15605.024414 172.048615 15901.577148 172.05661 28664.275391 172.065979 88586.90625 172.072083 80165.867188 172.096619 12185076.0 172.121277 61554.03125 172.127579 88476.640625 172.136017 27342.574219 172.145508 14832.790039 172.163406 11351.80957 188.002884 11536.84082 188.037415 1971079.0 188.073166 20174.287109 189.020248 7611.111328 190.107239 254389.546875 190.124619 8948.874023 196.094437 11657.862305 197.097977 16522.158203 198.022766 8621.509766 206.047226 12763.811523 213.12262 7722.98291 216.03212 195570.78125 229.100403 54790.800781 233.994827 17611.351562 234.042801 2866279.5 247.110748 978933.4375 275.105591 316040.5 275.129364 7202.961914 293.047821 22391.902344 293.116089 3632806.25 293.168976 31301.001953 293.18515 24443.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016345227 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-2-5-12-7(10(15)16)3-4-9(14)13-8(6-19)11(17)18/h7-8,12,19H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=GXKAVJSJXKHHRV-YUMQZZPRSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345227 SCANS=2200 56.05048 60597.425781 56.422989 33178.015625 58.993629 36941.515625 58.996059 179451.359375 60.081551 75609.671875 65.338509 33785.414062 68.953873 37289.277344 73.277946 77743.09375 76.022331 473540.84375 77.511383 43723.070312 77.606934 37297.929688 84.044991 7573110.5 85.028999 332810.875 86.990479 573115.3125 88.039726 84038.578125 92.551308 202628.296875 95.991226 42544.421875 98.096901 1087180.375 98.10276 38877.449219 102.05542 590652.1875 104.750961 37878.152344 105.000839 1071710.0 105.903 45052.15625 111.156708 40597.136719 112.039467 59856.582031 112.075974 74340.851562 114.037117 47908.847656 122.027184 3378866.5 124.021629 56609.074219 126.060959 63920.597656 126.072273 202946.828125 126.076279 216448.875 126.091431 41442076.0 126.106789 251401.109375 126.110878 319871.71875 126.12764 64866.695312 130.049896 18030876.0 142.032089 4936391.5 144.101974 1136846.125 158.026749 88577.078125 170.02626 285319.8125 172.040115 81809.804688 172.047424 161169.9375 172.056671 229302.015625 172.066132 601498.8125 172.072128 624827.5 172.096664 92549464.0 172.121292 454765.375 172.127655 742198.5 172.136078 215065.703125 172.154236 73343.226562 188.037476 14492913.0 188.071884 107817.75 190.08963 50239.085938 190.10733 2070008.875 206.046967 77162.671875 216.032181 1506864.25 229.10025 406550.46875 234.042877 21594246.0 234.092606 150942.21875 234.94458 53750.71875 247.110794 7657779.5 275.10556 482964.0625 293.048645 153135.984375 293.11615 30043592.0 293.168518 155679.796875 293.185242 237303.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345228 PEPMASS=315.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-2-5-12-7(10(15)16)3-4-9(14)13-8(6-19)11(17)18/h7-8,12,19H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=GXKAVJSJXKHHRV-YUMQZZPRSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345228 SCANS=2201 60.028252 7572.982422 60.924599 7354.776855 70.437828 7250.92627 75.651451 8481.993164 78.773628 8622.171875 79.790871 8257.180664 80.494957 8982.09375 90.299568 7478.004883 92.547791 15371.479492 92.554001 30094.117188 95.070877 7123.342285 110.021439 14744.228516 114.23246 7563.665527 126.091202 21489.724609 126.98246 14740.105469 130.0504 9795.917969 137.020752 15992.361328 144.008896 892053.25 150.052094 18230.332031 150.088654 49456.714844 166.083878 67632.78125 171.110916 9801.770508 172.097122 91495.398438 178.046295 9255.074219 178.084091 20195.035156 193.094742 35575.625 194.029526 11018.533203 194.078674 3393440.5 194.115631 25182.099609 197.128128 38125.089844 210.019363 82824.101562 210.054901 15090.81543 212.03508 19831.943359 212.089096 158530.625 219.110657 19792.962891 228.029785 104706.617188 235.104904 34349.136719 238.013 39215.996094 253.098953 12432.696289 256.024536 352899.28125 263.100098 19327.34375 279.07785 19635.707031 281.109955 33151.117188 297.087646 633753.3125 315.098022 3242670.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345229 PEPMASS=315.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5S/c1-2-5-12-7(10(15)16)3-4-9(14)13-8(6-19)11(17)18/h7-8,12,19H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7-,8-/m0/s1 INCHIAUX=GXKAVJSJXKHHRV-YUMQZZPRSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345229 SCANS=2202 50.893051 36967.90625 52.961712 34550.050781 54.668758 39469.675781 60.924431 54550.238281 65.249428 38130.496094 66.411827 38443.359375 74.065727 40666.441406 82.976013 45549.574219 87.649612 40878.0625 92.553841 70587.375 98.054382 49222.488281 110.021683 119669.859375 126.091507 115201.203125 126.982353 85430.609375 144.008911 3789011.25 150.052399 84457.132812 150.088821 221723.25 166.083527 182151.125 172.09668 394022.21875 178.082947 95877.148438 193.094803 150689.984375 194.078674 15088907.0 197.128632 210299.515625 210.019226 278437.4375 210.055817 123371.898438 212.034744 112619.96875 212.089172 741108.75 219.110809 128602.3125 228.029633 463075.71875 235.105728 92475.398438 238.014389 151018.828125 253.097717 62569.523438 255.997253 65721.710938 256.024506 1721403.5 263.099915 90556.125 279.078003 70886.65625 281.111633 172107.5625 297.087585 2899659.25 315.022156 90566.296875 315.097992 15374229.0 331.655701 49503.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016345230 PEPMASS=222.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO5/c1-2-3-10-6(4-11)8(14)9(15)7(13)5-12/h4,6-10,12-15H,2-3,5H2,1H3/t6-,7+,8+,9+/m0/s1 INCHIAUX=CADRGPPAMPNBTH-JQCXWYLXSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345230 SCANS=2203 58.065929 24231.972656 60.045231 52981.914062 60.081661 145387.5625 69.034271 54429.441406 70.065903 60965.089844 72.045143 196341.921875 72.081421 237058.0625 72.806763 26912.238281 73.028847 39587.867188 81.034103 59360.570312 83.049828 31035.662109 84.044868 86627.765625 85.028923 187940.625 85.098717 21798.527344 86.015663 40007.828125 86.060402 33120.847656 86.097023 76684.617188 90.977341 62726.671875 92.553139 142891.28125 96.044853 44486.96875 96.081421 46434.972656 97.028923 74508.320312 98.06044 109290.09375 98.096863 221033.15625 99.044144 48490.265625 100.076057 382530.75 100.112633 30670.033203 102.091713 1387602.25 102.096603 28616.896484 102.098511 37263.628906 103.039383 37905.90625 108.045021 30491.386719 109.028252 36132.777344 110.096603 84229.882812 112.076927 26380.875 112.112289 80885.132812 114.091568 2794326.25 114.100113 40398.707031 122.09655 100302.320312 126.055023 104333.351562 126.0914 1045846.5 126.100754 48389.527344 127.038948 93527.023438 127.098747 30006.923828 128.107025 90466.195312 130.086227 51040.609375 132.101929 135970.953125 138.091187 955974.1875 138.493027 28958.535156 139.099274 51635.703125 140.106735 454396.625 144.101715 207890.40625 145.04892 28445.578125 145.091049 26474.773438 150.091232 101432.078125 156.10173 256558.75 158.117584 300765.0625 159.184677 35820.488281 168.101715 827602.875 174.11261 66985.359375 186.099579 48205.816406 186.112213 2334422.0 204.082947 106034.273438 204.092529 72328.015625 204.122849 14714898.0 204.162155 89087.671875 204.173401 39107.628906 222.133301 5078855.5 237.142365 29328.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016345231 PEPMASS=244.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO5/c1-2-3-10-6(4-11)8(14)9(15)7(13)5-12/h4,6-10,12-15H,2-3,5H2,1H3/t6-,7+,8+,9+/m0/s1 INCHIAUX=CADRGPPAMPNBTH-JQCXWYLXSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345231 SCANS=2204 71.982712 4396.237305 81.019096 6417.322754 113.021103 7622.838867 114.127907 11486.365234 115.131447 6968.693848 124.073418 110068.125 124.082542 3808.715088 142.158813 21529.892578 143.031448 707862.0625 143.162445 21177.458984 154.083755 24890.486328 244.115067 55759.882812 244.155334 5542.150879 244.26326 3315.267822 244.283417 15261.364258 END IONS BEGIN IONS TITLE=CCMSLIB00016345232 PEPMASS=350.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O6S/c1-2-5-14-8(13(21)22)3-4-10(17)16-9(7-23)12(20)15-6-11(18)19/h8-9,14,23H,2-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22) INCHIAUX=UYCAWQCHWZCNKF-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345232 SCANS=2205 56.643089 4856.804199 58.995911 12467.302734 59.38813 5342.429199 60.081581 8617.600586 76.02224 311179.59375 76.025887 3885.490967 76.039932 13098.991211 80.050056 8624.918945 84.039871 7988.78125 84.044991 236764.984375 86.991013 11736.267578 92.54792 11654.913086 92.554138 20776.90625 98.096733 27828.648438 102.055908 6224.958984 108.579811 6815.529785 114.037598 10005.385742 116.016693 246071.421875 116.023193 3882.907227 117.45697 7724.161133 123.950592 5802.177734 126.091431 918934.0 130.049881 512132.75 130.064468 11554.317383 142.032089 531651.6875 143.999985 14159.863281 144.011322 284451.0 144.101685 23269.992188 145.060226 7404.14502 154.084686 7421.051758 162.02179 1205603.125 170.02684 303742.46875 172.066101 29346.035156 172.096649 3930979.0 172.121323 17840.896484 172.127487 26854.677734 176.073471 14367.108398 179.048325 1224172.25 179.787048 5974.269043 188.037674 49276.378906 188.053207 10947.541016 188.072662 30306.341797 199.053833 115550.101562 216.03215 27819.320312 227.047806 58998.703125 229.100113 25167.675781 245.058777 513347.0 258.102661 6555.519531 258.212799 6537.590332 273.05365 83743.835938 275.105743 155141.453125 286.120789 18065.587891 291.039185 6022.301758 291.064056 355637.125 291.097382 15283.006836 293.973145 7027.72998 296.693756 6045.188477 332.126068 46034.195312 350.137604 843263.75 350.18219 13931.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016345233 PEPMASS=350.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O6S/c1-2-5-14-8(13(21)22)3-4-10(17)16-9(7-23)12(20)15-6-11(18)19/h8-9,14,23H,2-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22) INCHIAUX=UYCAWQCHWZCNKF-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345233 SCANS=2206 51.348091 1621.024536 58.213551 1696.421387 66.437607 1977.403076 76.022148 10178.212891 84.045242 4213.438477 85.107857 2256.831055 92.553368 2491.448975 116.016708 4874.498535 126.091316 23444.865234 130.049637 10747.785156 137.060211 2544.509766 140.851242 2074.854736 142.032394 9630.46582 144.011276 7225.002441 162.021896 30046.193359 164.725174 2119.673096 170.027023 9106.647461 172.081253 4081.041992 172.096664 102891.75 179.048798 28000.146484 208.830658 2189.252686 245.059677 12322.491211 275.104797 2925.579346 291.06369 6669.969238 350.138428 21567.402344 365.610046 2371.66333 END IONS BEGIN IONS TITLE=CCMSLIB00016345234 PEPMASS=372.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O6S/c1-2-5-14-8(13(21)22)3-4-10(17)16-9(7-23)12(20)15-6-11(18)19/h8-9,14,23H,2-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22) INCHIAUX=UYCAWQCHWZCNKF-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345234 SCANS=2207 51.054859 1895.392944 90.97702 6597.378418 92.548943 6826.019043 92.555008 4063.479492 98.021698 3493.949463 104.992767 6485.720703 114.128029 10127.817383 127.123283 2941.490479 146.934647 2228.770264 153.358078 2549.292236 158.963394 3971.679443 159.185349 4225.234863 167.043961 2720.408203 172.979721 5171.663086 173.164474 2715.535156 173.200974 6564.682617 174.049896 6926.769531 176.013916 3351.586914 179.043396 2535.061523 184.003952 10656.798828 193.094696 9638.376953 194.078735 67591.773438 201.015976 1699.777832 201.030258 93965.539062 201.049301 4710.624512 205.058472 8445.457031 210.019821 3479.425781 212.091629 3295.013916 217.057724 3235.970947 239.062561 4701.074707 251.065094 5746.351562 256.025391 13324.446289 256.103394 6072.27002 267.041016 10676.006836 279.058685 7239.404297 285.051178 66240.320312 297.087952 8406.337891 313.046265 56560.136719 315.098297 7293.913574 328.130371 6512.750977 338.131195 4251.239258 354.109314 40742.925781 372.119507 364092.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345235 PEPMASS=372.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O6S/c1-2-5-14-8(13(21)22)3-4-10(17)16-9(7-23)12(20)15-6-11(18)19/h8-9,14,23H,2-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)(H,21,22) INCHIAUX=UYCAWQCHWZCNKF-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345235 SCANS=2208 53.747871 2482.087402 70.065773 2897.1521 71.051918 3033.151611 72.081497 73900.039062 84.081383 3388.459717 92.553162 6852.850098 98.021423 4476.538086 100.11248 167679.515625 102.12812 49764.820312 114.091553 13142.743164 114.12796 1292169.75 114.144379 8997.348633 115.131203 27847.4375 127.123169 11435.192383 131.153168 3953.108643 150.088898 5035.645996 156.174973 26151.695312 159.185455 457981.71875 159.213486 4117.290527 160.188812 14995.912109 172.096817 4093.774658 173.165787 82630.773438 173.174744 5532.34668 173.189804 22921.339844 173.201096 1176199.125 173.231827 5551.893555 174.050018 60945.839844 174.204834 28018.929688 175.410706 3574.374756 176.013794 8471.237305 184.003296 21635.298828 193.094101 26656.574219 194.06044 4611.181641 194.078644 138767.265625 201.015137 3812.709229 201.030197 205195.140625 201.232864 6078.468262 205.059189 16308.517578 210.020004 8392.140625 217.058426 4954.043457 220.00354 5475.779785 228.029846 4345.57373 235.105103 4794.401367 239.064026 11169.50293 249.046768 3767.420166 251.063385 6652.658691 253.098038 6172.812988 256.025177 26872.839844 267.040527 14199.048828 279.058563 13344.347656 285.051117 133348.953125 295.035248 7284.013184 297.085724 16950.177734 313.045929 123151.242188 315.098511 18912.927734 328.130432 11916.797852 338.130341 4188.020996 354.109253 75927.25 372.119385 741188.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345236 PEPMASS=178.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-2-4-8-6(3-5-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10)/t6-/m0/s1 INCHIAUX=WLOPWBQJLVUTNA-LURJTMIESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345236 SCANS=2209 52.570938 240352.234375 56.050308 1717693.75 60.081699 2537658.5 64.850258 236789.625 73.011421 5219596.5 74.097282 443396.25 86.097076 1562348.25 87.550056 283223.5 90.037857 7530868.0 90.042236 201502.28125 90.04351 342724.1875 90.385918 336116.46875 92.551529 624829.4375 93.988998 276727.96875 98.096909 47891832.0 101.006203 490210.75 102.05529 482201.90625 105.000778 399717.9375 116.070976 1398739.375 118.032433 887714.5 119.016167 2104595.75 129.805847 317211.34375 132.045792 461366.96875 132.051865 667081.25 132.063446 3327853.5 132.067902 2368208.0 132.084213 425124064.0 132.10083 2363392.5 132.104797 2889528.25 132.110931 934591.1875 132.116516 578765.125 132.128082 506492.15625 136.042679 546184.75 139.407028 335595.6875 142.068497 1061549.25 144.101837 4714043.0 148.703842 335928.1875 160.06662 579364.6875 160.078964 6148208.0 178.057449 1021955.0625 178.089554 150121152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345237 PEPMASS=168.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3/c1-3-5-12(2)6-4-9-7-10-8-11-9/h7-8H,3-6H2,1-2H3,(H,10,11) INCHIAUX=NXYSHDOQGYUPCO-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345237 SCANS=2210 56.050449 2242.365723 63.169338 1813.963013 68.050194 7769.348633 69.856796 1855.491089 71.472763 1752.795288 72.07737 2394.355957 72.081512 65914.25 77.023079 2481.922607 87.260933 1817.191406 88.572762 2083.786133 89.06002 2624.562256 91.543571 2126.858398 92.515137 1984.468506 92.550529 5598.768555 92.555649 2174.925537 96.068703 2157.643799 97.063606 6073.016602 97.076477 934076.6875 97.364609 1745.101074 109.060944 3496.464111 109.076317 546048.75 126.102577 1829.44751 127.771881 2118.230469 131.051559 1942.289673 144.818192 2291.536377 145.150375 3640.030762 166.133698 19633.029297 168.068909 3516.376709 168.085388 3338.051025 168.111618 3686.269043 168.119675 8684.125977 168.12587 5945.489746 168.149384 1168902.75 168.173203 15388.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016345238 PEPMASS=168.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3/c1-3-5-12(2)6-4-9-7-10-8-11-9/h7-8H,3-6H2,1-2H3,(H,10,11) INCHIAUX=NXYSHDOQGYUPCO-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345238 SCANS=2211 54.801659 166677.875 56.050442 201887.828125 60.901161 174815.296875 68.050301 760882.75 71.435448 190530.703125 72.077477 274556.15625 72.081528 9293978.0 82.065773 211802.015625 89.193527 200012.21875 92.552628 870577.1875 97.063683 846445.875 97.076508 132677480.0 97.086647 484195.71875 97.089653 938044.875 103.566628 186589.484375 107.90049 221726.203125 109.076347 76280280.0 109.091911 593560.25 118.29509 217995.75 138.826874 195417.921875 156.584991 210888.265625 166.133652 2766964.75 168.119797 1212498.375 168.125793 907003.6875 168.149414 161946784.0 168.173248 826644.0 168.179031 1123639.625 168.187653 402997.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345239 PEPMASS=212.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O2/c1-3-4-12-9(10(14)15)5-8-6-11-7-13(8)2/h6-7,9,12H,3-5H2,1-2H3,(H,14,15)/t9-/m0/s1 INCHIAUX=XVTUTWOBSXGRBS-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345239 SCANS=2212 53.034069 279032.5 56.050289 175188.078125 65.901917 150964.28125 68.050377 249131.171875 70.066017 238261.1875 72.081512 2430586.5 82.0662 189401.015625 83.060997 5356898.5 86.097061 880946.8125 91.674942 161913.484375 92.549744 600746.125 95.06089 968607.5 96.068657 23653466.0 97.063606 288592.90625 97.076492 50984076.0 109.060966 716288.1875 109.07634 95985432.0 109.088707 471682.875 109.091881 543163.5625 109.096153 275751.90625 110.071632 3069633.5 110.096657 536709.125 116.070824 2214466.0 123.055527 273514.6875 124.087044 20005234.0 125.071083 1970528.125 125.094856 26131908.0 126.095047 137973.296875 126.102654 10108067.0 127.122887 849149.875 135.055634 190203.828125 137.10733 335429.15625 141.065628 1812925.75 151.762451 190816.046875 153.055908 165730.828125 153.06575 13888843.0 166.133499 223291.796875 168.120056 944122.6875 168.125916 992716.1875 168.149399 136979920.0 168.173309 545024.125 168.179153 830131.875 194.128784 4845942.0 198.632828 160397.4375 212.13916 102955256.0 212.172897 403082.3125 212.181488 745239.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345240 PEPMASS=212.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O2/c1-3-4-12-9(10(14)15)5-8-6-11-7-13(8)2/h6-7,9,12H,3-5H2,1-2H3,(H,14,15)/t9-/m0/s1 INCHIAUX=XVTUTWOBSXGRBS-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345240 SCANS=2213 53.034229 110920.210938 54.49646 94745.265625 56.050461 129362.359375 72.081589 768202.1875 79.15271 77344.875 83.060982 1924101.5 86.097054 328136.21875 92.549393 289017.21875 92.555573 179971.90625 95.060928 310477.4375 96.068687 9303624.0 96.075081 210260.4375 97.0765 18926384.0 99.092087 121798.070312 102.607826 80579.4375 109.076347 34839416.0 110.071587 1228589.25 110.09668 179603.03125 113.63105 97569.359375 114.785423 78225.203125 116.071037 684187.25 123.055321 117177.335938 124.087044 8073163.0 125.071136 744353.9375 125.0812 122116.070312 125.094872 9356186.0 126.093437 187625.5 126.102692 3771871.25 127.122887 248432.421875 135.055191 100410.601562 137.107666 144570.0625 141.065674 605396.625 153.065811 5263418.0 154.086746 119464.789062 168.11972 381898.375 168.149429 50786184.0 168.178955 384842.1875 168.187378 138397.6875 194.12883 1740799.875 212.097153 244647.046875 212.139191 37084780.0 212.204529 118759.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016345241 PEPMASS=234.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O2/c1-3-4-12-9(10(14)15)5-8-6-11-7-13(8)2/h6-7,9,12H,3-5H2,1-2H3,(H,14,15)/t9-/m0/s1 INCHIAUX=XVTUTWOBSXGRBS-VIFPVBQESA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345241 SCANS=2214 58.02951 2290.597412 58.065842 3400.977051 59.990829 6912.80957 60.022018 1648.475708 60.081619 13958.363281 61.0112 3602.991699 64.933182 1695.208252 72.081512 14822.179688 74.024109 8379.446289 75.027039 15255.674805 76.040009 3899.943604 76.138046 2134.261475 78.00135 1894.190186 82.06311 3879.36792 84.044838 13671.600586 86.023987 5594.07666 91.962807 5023.525391 92.550323 8585.266602 94.063217 32295.558594 95.042343 2199.836914 97.076241 6620.694336 104.354713 1897.463135 117.259087 2011.266602 118.06031 4121.030762 118.068687 66733.140625 119.058167 67071.171875 119.071663 3771.670166 120.084137 2797.475098 126.054787 6030.377441 126.082558 4374.876465 126.091316 46950.203125 127.094627 2474.366455 128.559372 7589.409668 129.061005 2042.358765 130.050034 31003.646484 130.158936 6446.518066 131.044662 3793.611084 131.05777 7810.64502 135.575378 2610.042969 137.564484 2653.43042 138.05246 678940.5625 138.073929 3779.548828 139.036835 3045.951172 139.059372 3395.786865 142.03186 7959.280273 144.101791 3807.096436 144.545349 15871.131836 150.040573 8558.401367 151.048203 16581.892578 151.562012 46603.585938 152.055084 12380.848633 153.052933 5654.875488 154.050797 2865.430664 155.057968 3486.485107 156.064362 8746.350586 162.022034 4547.328613 167.54805 37483.558594 168.049942 5278.20459 169.133514 8002.886719 170.026749 3072.403564 171.112869 6614.958008 172.096588 103297.734375 173.100067 8792.151367 174.564667 86145.9375 174.579849 3722.380859 175.047806 44182.96875 175.065948 10057.414062 177.032776 16306.720703 179.047974 5081.765137 181.422943 2605.074951 181.563431 40897.808594 182.065491 2474.91748 182.588898 2986.067871 188.037262 4204.055664 188.146606 2780.604004 190.108856 2402.293213 191.066238 3257.834229 193.083374 3373.040039 195.112167 3268.935303 195.145752 3778.71167 204.068176 4679.319336 204.566513 22386.318359 205.067688 5104.222168 205.593048 6630.747559 211.070236 7613.079102 211.100433 43461.976562 211.601669 5861.043945 215.138672 37504.253906 216.108948 3030.864746 216.141541 6256.035645 220.010422 3955.397705 229.100128 3869.330566 233.078323 5580.980957 234.102356 22100.292969 234.12175 199190.984375 234.151001 24634.212891 234.186981 16324.5 234.60582 6826.63623 241.119003 5991.865234 243.043243 14880.533203 250.617996 2538.883789 254.877167 2352.217529 END IONS BEGIN IONS TITLE=CCMSLIB00016345242 PEPMASS=134.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCSC INCHI=InChI=1S/C6H15NS/c1-3-4-7-5-6-8-2/h7H,3-6H2,1-2H3 INCHIAUX=JXMRXSSLKJXMQL-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345242 SCANS=2215 58.99564 38976.316406 61.011478 162546.453125 74.097137 140956.546875 75.010353 46123.953125 75.018044 282707.46875 75.027023 44285656.0 75.033951 220993.671875 75.03598 265187.21875 75.041206 49419.511719 75.043167 47793.730469 76.075981 41878.425781 77.072929 32538.667969 86.097069 134046.09375 92.55278 72426.34375 96.060097 36810.828125 131.223785 40597.046875 134.099792 994794.9375 134.109772 46354.628906 134.143997 74557.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016345243 PEPMASS=134.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCSC INCHI=InChI=1S/C6H15NS/c1-3-4-7-5-6-8-2/h7H,3-6H2,1-2H3 INCHIAUX=JXMRXSSLKJXMQL-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345243 SCANS=2216 55.236271 142660.15625 58.995781 295424.59375 60.00341 321358.09375 61.011662 237794.453125 75.008247 329966.53125 75.012947 366430.9375 75.018143 1696320.875 75.027039 276784608.0 75.036018 1832620.25 75.04361 418349.21875 79.722237 175925.4375 86.097 1014879.625 92.550087 201544.671875 102.581177 160972.203125 134.099838 5778743.0 136.715286 183347.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345244 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCNC(C)=O INCHI=InChI=1S/C9H20N2O/c1-3-6-10-7-4-5-8-11-9(2)12/h10H,3-8H2,1-2H3,(H,11,12) INCHIAUX=SDXKNLVFKYSEAE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345244 SCANS=2217 55.05518 359828.1875 57.045818 281407.78125 60.045269 1103689.625 60.081612 734396.3125 63.114948 236687.171875 63.77478 227261.65625 66.675369 234117.15625 67.849937 241377.625 69.102577 233432.46875 72.045128 13893739.0 72.04921 547320.25 72.077431 544056.5 72.081512 16710232.0 72.08564 406577.21875 80.786629 252474.375 80.798683 278442.25 85.373497 282799.71875 96.467033 264112.40625 114.070343 617636.5625 114.075111 1488581.75 114.078331 1146651.125 114.091637 224962800.0 114.104797 1109120.875 114.108276 1665020.625 114.119423 689146.9375 114.127937 48718432.0 131.118469 335744.8125 131.154129 611484.8125 156.138214 6034086.0 173.125351 422479.875 173.16478 245420640.0 173.195786 1575913.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345245 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCNC(C)=O INCHI=InChI=1S/C9H20N2O/c1-3-6-10-7-4-5-8-11-9(2)12/h10H,3-8H2,1-2H3,(H,11,12) INCHIAUX=SDXKNLVFKYSEAE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345245 SCANS=2218 53.965611 568035.625 55.055241 822763.0625 55.96764 595162.5625 60.04533 1826517.625 60.08157 687899.5 62.36132 619654.1875 64.261703 717243.6875 66.202957 599076.6875 72.045174 26132400.0 72.049202 1121067.125 72.081551 29388438.0 90.855469 697179.5 92.550591 693937.4375 95.854263 579125.0 97.253433 718213.8125 114.075172 2882109.0 114.091667 367097760.0 114.108322 2463907.0 114.127998 77903320.0 131.154221 1064617.5 156.138367 8979389.0 173.164841 374792960.0 173.19603 2533802.0 188.823196 719624.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345246 PEPMASS=118.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCO INCHI=InChI=1S/C6H15NO/c1-2-4-7-5-3-6-8/h7-8H,2-6H2,1H3 INCHIAUX=VVBMMWYCAMYUSW-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345246 SCANS=2219 53.363979 288793.09375 57.84391 285159.15625 58.066021 24033148.0 58.069061 434802.28125 59.050041 1156559.375 60.08165 3119183.0 62.239971 300534.5 69.340202 277808.375 72.081551 61276952.0 72.60244 317075.3125 76.076477 7273803.5 84.428864 298516.21875 87.494781 321450.8125 92.550598 595380.9375 92.555511 319785.15625 100.112534 127312440.0 109.078979 307027.84375 116.107277 721517.125 118.085533 562467.375 118.095413 605504.75 118.100357 1124992.25 118.105362 3167678.5 118.108948 2219364.0 118.122887 468088096.0 118.136887 2974308.25 118.140373 3822484.0 118.145248 1018622.3125 118.150146 685170.1875 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60.04528 14438.759766 60.081539 5800.46875 62.486698 4619.821289 70.879433 3967.13916 71.78714 5639.553223 72.045128 112437.21875 72.063187 5015.271973 72.07325 35848.660156 72.074898 32120.457031 72.081543 5111568.0 72.088211 27265.769531 72.089943 39055.050781 72.099281 8728.248047 74.974442 4758.276855 85.048317 5810.210449 85.084648 12721.06543 92.550453 11015.771484 97.00985 9458.511719 99.51313 5753.479492 103.054207 29948.582031 114.075256 8897.421875 114.091652 1684516.5 114.105003 12584.849609 114.111473 19135.919922 114.115128 17391.601562 114.127991 3772608.25 114.144814 26970.464844 131.089981 5904.801758 131.11792 288807.59375 131.127777 9874.555664 131.144409 9095.140625 131.154266 223853.5625 131.162064 9583.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016345249 PEPMASS=131.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCN INCHI=InChI=1S/C7H18N2/c1-2-6-9-7-4-3-5-8/h9H,2-8H2,1H3 INCHIAUX=GHQFRBNLAGNQOE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345249 SCANS=2222 51.041401 7068.245605 58.065941 13213.716797 60.08152 7633.969727 63.26157 7499.216797 67.055023 43958.664062 68.058311 136849.125 72.045059 62256.734375 72.070793 19661.337891 72.081543 5746268.0 72.088249 27305.984375 72.089867 38969.890625 84.081429 2220943.25 85.06517 12604.416992 85.068123 18596.894531 85.074043 72818.320312 85.078918 723988.9375 85.084702 11217082.0 85.095627 62998.546875 85.104897 12153.78125 85.107224 10136.800781 85.466728 10035.262695 92.548561 18083.876953 92.554649 17537.808594 96.053078 58663.699219 113.079514 25693.695312 114.06369 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72.081543 4665491.5 72.08989 29746.041016 90.977211 18122.806641 92.554039 19772.060547 114.091743 28312.964844 114.11116 32644.824219 114.127998 3848717.5 131.154297 233099.390625 136.401276 11201.194336 END IONS BEGIN IONS TITLE=CCMSLIB00016345251 PEPMASS=131.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCN INCHI=InChI=1S/C7H18N2/c1-2-6-9-7-4-3-5-8/h9H,2-8H2,1H3 INCHIAUX=GHQFRBNLAGNQOE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345251 SCANS=2224 50.825562 21593.011719 68.664307 24666.751953 70.065758 31784.429688 72.073219 162753.34375 72.074837 107348.59375 72.081543 21349476.0 72.088173 133842.03125 72.089859 163107.46875 72.092247 58266.875 78.704689 25716.363281 85.084717 109078.945312 88.0047 95590.890625 92.551117 28079.003906 97.009918 86554.148438 99.512611 84834.765625 108.518143 32431.466797 114.091858 560906.0 114.111267 114095.757812 114.115143 71581.921875 114.127991 17174974.0 114.144318 113099.210938 131.090164 29864.939453 131.118103 66242.5 131.154297 1206565.75 131.406815 27984.935547 133.974655 40085.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016345252 PEPMASS=204.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC)C(=O)O INCHI=InChI=1S/C9H17NO2S/c1-3-5-10-8(9(11)12)7-13-6-4-2/h4,8,10H,2-3,5-7H2,1H3,(H,11,12)/t8-/m0/s1 INCHIAUX=MVNFXLTWAHSNRK-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345252 SCANS=2225 50.63335 187415.796875 58.995819 403964.9375 60.081612 229529.03125 62.337299 212005.671875 64.950653 188264.0625 72.081512 474114.78125 73.000412 324626.84375 73.011383 100509760.0 73.017937 483565.78125 73.019951 801493.5 73.024757 250717.390625 73.029404 287367.28125 84.081253 951522.25 86.990646 1089367.625 88.872559 224195.90625 92.548607 507508.40625 92.554512 486847.40625 99.026611 1365051.5 99.79554 215898.8125 103.565941 278479.71875 116.053009 4371044.5 116.070976 323883.375 118.068802 720224.1875 130.086288 5007968.5 141.245239 216505.546875 145.00798 1287058.5 145.012726 1049643.25 145.031693 188187392.0 145.050781 1151269.75 145.055389 1422288.125 162.058212 4416576.5 169.159622 242022.34375 204.105118 14359905.0 223.558151 261112.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016345253 PEPMASS=204.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC)C(=O)O INCHI=InChI=1S/C9H17NO2S/c1-3-5-10-8(9(11)12)7-13-6-4-2/h4,8,10H,2-3,5-7H2,1H3,(H,11,12)/t8-/m0/s1 INCHIAUX=MVNFXLTWAHSNRK-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345253 SCANS=2226 51.187901 7702.86377 57.179668 7766.601074 57.648918 9116.37207 58.995899 15813.523438 63.590698 7998.148926 72.081543 13369.849609 73.011414 2785083.75 73.029602 13178.670898 73.092323 8705.146484 84.081444 41877.328125 86.990608 44451.910156 92.552673 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Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC)C(=O)O INCHI=InChI=1S/C9H17NO2S/c1-3-5-10-8(9(11)12)7-13-6-4-2/h4,8,10H,2-3,5-7H2,1H3,(H,11,12)/t8-/m0/s1 INCHIAUX=MVNFXLTWAHSNRK-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch5_P5_C10.mzML:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345254 SCANS=2227 51.025631 278705.875 55.01619 186694.578125 55.018749 1818834.25 58.065979 1106276.875 58.995838 1385382.25 60.081509 186637.546875 60.368542 128624.007812 67.054817 268566.03125 70.065964 193022.0625 72.081528 772425.0625 73.011398 4541096.5 73.015297 347936.4375 73.02916 209178.390625 74.921692 120122.304688 79.675522 135520.0 84.08136 2797101.75 86.990494 5999746.0 88.039909 390974.78125 92.552559 305247.0 95.060654 214431.734375 99.026756 1788701.625 99.105148 208623.765625 100.105743 412172.0 100.112511 17324440.0 101.042351 1753786.0 105.000847 13539167.0 105.471817 175531.765625 106.676811 151709.640625 112.07608 313510.8125 116.052803 205709.65625 116.071068 328586.53125 117.03701 322327.90625 118.068748 2724936.75 127.021278 209453.328125 130.086304 19463848.0 132.084152 888248.75 133.034363 814011.1875 144.9944 196019.796875 145.008057 581089.0625 145.031754 87835488.0 145.055435 662566.6875 147.022842 556219.375 147.028656 310939.53125 147.047318 82148720.0 147.071365 549411.1875 158.099792 4806864.0 160.116287 177134.015625 204.065582 630194.3125 204.073425 493170.84375 204.105225 100618144.0 204.135696 397452.75 204.144989 737632.1875 204.156311 314132.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345255 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-2-6-10-7(9(13)14)4-3-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=VIRGGSYSCZORPP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345255 SCANS=2228 51.030182 5202.436035 51.94178 1835.74939 54.764278 1764.336914 55.0191 9834.416992 56.050591 5190.833984 59.304779 2064.559814 60.081581 8604.581055 70.065941 7733.800781 71.049881 4914.325684 71.982742 3335.546875 82.455589 2212.479248 86.097069 4331.848633 92.55349 2989.141602 98.060432 300978.03125 98.096786 105639.039062 98.102089 2009.57605 99.04438 21130.417969 100.112541 6549.530762 112.076447 2810.686768 112.112396 17749.636719 116.070793 20322.367188 132.080811 7727.27832 134.059891 56623.6875 140.106827 692557.5 142.08609 13690.209961 144.065399 289428.59375 144.102692 2830.782959 145.049561 17051.052734 158.059586 13666.009766 158.089951 18448.492188 158.117401 2611946.5 158.14444 16831.707031 158.151871 6870.0625 159.067917 8335.569336 160.075439 70800.796875 162.054703 336378.4375 168.101578 5401.740723 176.070526 3452.250244 186.055359 36731.5625 186.112244 903944.5625 191.262497 2579.022461 204.06604 274265.03125 204.081665 12337.585938 204.122818 2380619.5 204.162384 14347.46875 204.174423 13341.958008 204.215088 5376.479004 END IONS BEGIN IONS TITLE=CCMSLIB00016345256 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-2-6-10-7(9(13)14)4-3-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=VIRGGSYSCZORPP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345256 SCANS=2229 56.05022 8352.325195 56.34837 1472.65918 56.982811 1735.167725 58.065819 3988.851807 59.621361 1751.100708 60.045181 3972.5979 70.065849 2526.550293 72.044746 1597.000977 72.08136 3961.570557 74.060493 3198.864746 74.096962 6586.075684 83.085907 5638.534668 84.044838 8038.797852 84.081398 10846.694336 84.085579 1906.433105 85.084641 11725.410156 88.039719 6034.305664 90.055687 2721.496582 92.551399 3636.00415 94.933708 1642.269897 98.060493 6236.746582 98.096848 30653.933594 100.112549 4759.515137 102.048523 1904.78833 102.055313 51758.023438 102.091698 5383.793457 104.010643 1916.288452 106.05027 3210.443359 116.033401 2845.510498 116.070839 7171.505859 116.107201 16762.591797 117.078323 2392.097656 118.408798 1729.16272 120.0812 2308.789551 126.091293 33265.492188 126.127586 7853.296875 126.142616 1889.99939 127.09478 17563.931641 127.131569 3790.147705 129.102203 26816.974609 129.110977 2421.937012 130.086075 6465.742188 130.105942 43758.960938 131.033829 42933.410156 140.107239 10914.599609 142.122238 2205.265625 144.065445 5045.886719 144.101837 475260.0 144.138428 2596.247803 145.031738 2980.046143 145.049484 3042.800293 145.105347 24460.453125 148.446732 2089.153809 154.105255 5281.379883 155.089462 4434.972168 158.117447 69884.171875 158.130539 3860.741455 158.153473 22732.691406 160.133179 23893.300781 162.054688 3164.266846 162.112381 35793.527344 162.129593 6148.13623 172.117294 4268.575684 172.132919 15963.713867 186.112915 13871.71582 186.132126 4164.815918 186.148941 29901.417969 186.168076 11637.776367 187.114929 13801.338867 204.084488 14135.185547 204.102982 5435.392578 204.122894 142687.734375 204.141861 51858.265625 204.159393 103010.390625 204.17659 54796.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016345257 PEPMASS=210.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C12H19NO2/c1-3-7-13-8-6-10-4-5-11(14)12(9-10)15-2/h4-5,9,13-14H,3,6-8H2,1-2H3 INCHIAUX=LLABFIKZVFOFIQ-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345257 SCANS=2230 51.582569 185177.3125 54.64616 202666.34375 65.039551 481423.5 67.075333 186150.796875 72.081512 2866388.75 79.054733 268578.65625 86.834373 212479.015625 87.109573 199287.65625 90.326302 242336.34375 91.054703 11576444.0 91.059303 164589.359375 92.551117 448988.625 95.04966 5857460.5 95.086433 253013.109375 114.127853 810786.5625 119.036949 325365.78125 119.049271 28894802.0 123.080467 2279836.75 136.052048 3789710.25 137.059494 3045698.75 139.075195 969877.9375 141.075089 263190.3125 151.021973 398266.3125 151.02774 298385.125 151.042572 944994.4375 151.049713 3531923.0 151.055176 1830678.25 151.075241 500100480.0 151.095413 3309077.75 151.100525 3692593.0 151.107849 1372609.875 151.114594 561011.875 151.121735 516033.0 210.107483 568959.625 210.148605 79480528.0 210.191956 997170.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345258 PEPMASS=210.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C12H19NO2/c1-3-7-13-8-6-10-4-5-11(14)12(9-10)15-2/h4-5,9,13-14H,3,6-8H2,1-2H3 INCHIAUX=LLABFIKZVFOFIQ-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345258 SCANS=2231 63.229259 143479.96875 63.782902 129060.992188 65.039497 264528.96875 65.094658 118511.6875 69.128113 145576.96875 72.081482 1484512.625 76.342003 129144.90625 78.504829 121451.070312 79.520767 162327.78125 89.389519 144989.46875 91.054733 5907680.5 92.554848 354182.75 95.04966 3242671.75 104.728699 184653.140625 119.049332 12925782.0 119.056084 211074.265625 123.080132 842198.875 133.065033 165715.5 136.051651 1962496.25 137.059677 1413163.75 139.075165 332301.46875 151.035233 251407.8125 151.042679 689775.4375 151.049881 1651776.625 151.055389 1166195.25 151.075302 249589040.0 151.095566 1500070.75 151.100586 1919460.5 151.108246 554306.875 151.121887 233629.96875 151.972046 199055.4375 210.148651 39500552.0 210.18956 194984.96875 224.627014 175299.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016345259 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H16N2O3/c1-2-7-13-10-5-3-9(4-6-10)12(17)14-8-11(15)16/h3-6,13H,2,7-8H2,1H3,(H,14,17)(H,15,16) INCHIAUX=LZKOYVHWPUXFOH-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345259 SCANS=2232 54.223 36100.929688 65.039558 94662.929688 76.031326 55035.097656 87.876404 52933.566406 92.04985 428210.4375 92.553658 203376.484375 93.070633 52273.128906 94.065613 646430.0 105.057327 266817.15625 110.060287 88282.8125 117.070999 57612.292969 118.066261 54373.527344 119.036781 128017.429688 119.072884 101405.4375 120.044533 5629111.0 134.096695 556574.625 136.112122 194742.71875 137.047348 52889.40625 149.071198 151036.828125 150.078918 77369.65625 161.094879 59850.546875 162.038376 215865.625 162.054947 347722.3125 162.06311 1239828.625 162.06868 1084816.125 162.091187 169226544.0 162.113449 713202.8125 162.119461 1248559.75 162.127625 450428.9375 162.135208 222339.765625 162.15152 101646.929688 163.096603 89108.078125 191.119156 59818.578125 195.076447 2061294.5 195.090439 36196.109375 221.635315 63120.90625 228.329102 59640.804688 237.123016 4791484.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345260 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H16N2O3/c1-2-7-13-10-5-3-9(4-6-10)12(17)14-8-11(15)16/h3-6,13H,2,7-8H2,1H3,(H,14,17)(H,15,16) INCHIAUX=LZKOYVHWPUXFOH-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345260 SCANS=2233 51.19479 6257.447266 52.68652 6118.081055 62.1441 7020.177734 74.024597 8732.777344 80.412048 7779.603516 83.168716 7056.618164 91.054703 32174.8125 92.049927 37357.96875 92.058052 13280.766602 94.059982 11946.845703 94.065628 192232.1875 100.112579 8961.876953 102.450272 7455.761719 104.049767 8556.042969 105.058128 32428.138672 110.060608 8864.291016 115.349457 6273.5625 119.037247 8827.211914 119.073227 11046.863281 119.085907 14110.97168 120.044563 1275404.25 120.088959 16938.671875 125.734947 7316.005859 134.096985 42084.945312 136.112167 66332.429688 148.111847 29748.585938 149.071259 27821.099609 149.115738 14925.28418 150.079163 20227.410156 150.091827 8708.000977 151.087387 11787.045898 162.032242 10455.763672 162.03891 12568.714844 162.054794 37495.542969 162.063187 130773.625 162.068832 111048.140625 162.091232 16476681.0 162.11377 77189.203125 162.119522 114297.171875 162.127411 42225.425781 162.135361 25227.816406 165.074936 8700.264648 193.109833 19184.007812 194.113327 76625.671875 195.076416 556462.8125 207.590912 8350.900391 219.193268 25384.865234 237.123138 1590396.0 237.166626 100089.898438 237.203354 177665.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016345261 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-2-5-15-13(14(18)19)6-9-8-16-12-4-3-10(17)7-11(9)12/h3-4,7-8,13,15-17H,2,5-6H2,1H3,(H,18,19)/t13-/m0/s1 INCHIAUX=CBNOYGATJIYELR-ZDUSSCGKSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345261 SCANS=2234 50.710979 42594.832031 51.015671 95293.484375 54.305939 36669.65625 65.23587 40431.683594 70.065811 201731.984375 71.982857 76484.414062 74.0242 96113.578125 84.425194 40921.742188 86.015373 107477.242188 90.97715 220322.25 115.054314 66342.023438 116.07077 6743778.0 118.587463 42253.664062 119.849579 44618.027344 120.080688 68744.921875 131.049194 83026.375 132.080719 157471.890625 133.052216 107328.335938 134.059937 1034106.875 138.789276 45407.554688 146.060196 127328.742188 148.050949 180494.171875 148.056747 105156.390625 148.075516 25532074.0 148.095337 121764.84375 148.09993 203676.0 158.05983 447338.8125 159.067276 252126.484375 160.039352 148874.34375 160.0755 3115005.25 162.054718 13696190.0 162.08287 75930.96875 176.06958 83815.882812 186.054581 1301880.5 204.025452 215331.84375 204.065308 38528500.0 204.105545 218010.625 204.115646 70369.21875 217.133224 896913.625 237.441391 57232.515625 251.095901 58508.570312 263.138611 8185587.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345262 PEPMASS=285.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-2-5-15-13(14(18)19)6-9-8-16-12-4-3-10(17)7-11(9)12/h3-4,7-8,13,15-17H,2,5-6H2,1H3,(H,18,19)/t13-/m0/s1 INCHIAUX=CBNOYGATJIYELR-ZDUSSCGKSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345262 SCANS=2235 66.372902 13934.148438 71.982849 116627.710938 82.063332 37855.425781 86.015427 366436.3125 88.185799 17474.148438 90.977142 449664.96875 92.549477 59800.691406 94.063179 288402.34375 99.063148 19964.808594 112.860519 19004.916016 120.572128 21943.271484 121.550667 17975.546875 126.499878 20291.324219 138.030121 57029.140625 138.052429 7317383.0 138.074249 61589.027344 152.067871 29903.644531 156.063446 22742.408203 158.96405 142725.140625 175.290146 20814.806641 198.052322 952091.75 198.071045 30699.808594 207.956345 173935.203125 221.988724 43562.046875 226.024414 36152.078125 226.047089 1029104.8125 239.115036 33963.460938 267.110321 55158.621094 273.018768 17613.960938 285.120544 6804907.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345263 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-2-7-10-8-5-3-4-6-9(11)12/h10H,2-8H2,1H3,(H,11,12) INCHIAUX=QIICHZWOUFYGIN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345263 SCANS=2236 55.053101 26225.996094 55.055489 64203.761719 55.312199 17093.849609 58.066002 222193.328125 59.228149 18099.039062 59.301201 19255.083984 59.723579 18586.294922 60.078541 44681.707031 60.081638 803478.8125 67.055473 20918.474609 69.070648 2833016.25 70.065918 26860.03125 70.657448 18992.173828 71.049957 30670.408203 72.081749 97811.09375 73.061531 45102.277344 73.065536 631000.6875 79.054893 272859.78125 81.070518 83572.914062 86.060532 61124.722656 92.553101 164633.859375 92.786148 29642.310547 96.08139 149999.484375 97.065269 1222189.75 110.096603 91667.492188 112.112297 37072.910156 114.091629 2664895.5 114.099831 55974.890625 114.127922 193967.515625 115.067299 37951.125 115.075607 1206455.625 115.083977 45834.773438 128.143265 106515.710938 132.101242 111320.351562 138.11647 28288.310547 138.127701 1252753.125 138.13858 44967.738281 156.111908 132136.640625 156.13826 18887394.0 156.159409 102521.0 156.164871 120050.382812 174.090515 74750.59375 174.099869 57338.9375 174.108444 155989.65625 174.117401 440614.78125 174.123795 364116.1875 174.148804 61712032.0 174.173798 295617.0625 174.180267 435176.875 174.189194 134209.921875 174.198074 82102.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016345264 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-2-7-10-8-5-3-4-6-9(11)12/h10H,2-8H2,1H3,(H,11,12) INCHIAUX=QIICHZWOUFYGIN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345264 SCANS=2237 55.055191 195369.8125 55.963131 117518.953125 58.06596 1042118.125 60.078602 203520.421875 60.08165 3296236.0 69.070641 11747970.0 69.074577 248326.125 70.066017 162292.953125 72.081596 394503.5 73.065514 2098072.5 79.054848 1700112.75 80.504593 136255.5 81.070381 295868.34375 86.060593 250537.921875 92.553543 225468.21875 96.081268 567205.1875 97.065247 4891893.0 110.096848 452078.0 114.083618 311260.0 114.091621 10435053.0 114.100021 214252.03125 114.128464 147680.671875 115.075562 4223521.5 128.143356 1450836.875 132.101837 548287.0625 138.127731 4881991.0 138.138489 179242.46875 153.680054 134201.671875 156.111877 506073.09375 156.138229 74070760.0 156.1586 350844.25 156.164993 508228.90625 174.091202 269132.34375 174.108231 549608.3125 174.117401 1637158.125 174.123764 1414174.25 174.148773 236849200.0 174.173248 961832.9375 174.180313 1766187.125 174.189041 597313.5 177.66301 170916.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016345265 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-7-12-8-5-4-6-10(11(15)16)13-9(2)14/h10,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=MNUYEOTZKDEKOR-JTQLQIEISA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345265 SCANS=2238 53.7411 56827.84375 56.332088 62997.375 57.791691 168359.25 60.04517 246372.59375 60.08157 250204.078125 64.349487 57183.351562 69.070534 98358.570312 71.273453 65328.320312 72.08194 93760.53125 74.024559 72017.835938 77.941078 75551.25 84.081383 12228851.0 84.08532 195289.15625 85.06543 385455.25 86.096832 471101.625 92.549553 107591.773438 92.554321 90649.8125 98.096901 72570.617188 102.091904 231790.125 112.075867 75589.84375 112.112419 418627.0 113.059761 112996.953125 126.091438 2663386.75 126.1278 12797667.0 128.107422 160865.90625 128.143341 746662.75 129.102478 96769.8125 130.086273 10240215.0 136.111862 101005.203125 143.154205 780342.0625 144.138229 1837399.5 153.138168 220430.40625 154.086243 281888.0 154.122833 590695.5625 167.935181 69706.0 171.149048 13410938.0 172.096603 1607977.375 172.132812 274313.71875 185.165222 153008.65625 187.181534 171517.9375 189.159592 11267833.0 195.149002 1139072.375 213.159515 567830.75 231.121735 400244.75 231.17012 77563872.0 231.206985 488485.71875 231.218201 522910.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016345266 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-7-12-8-5-4-6-10(11(15)16)13-9(2)14/h10,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=MNUYEOTZKDEKOR-JTQLQIEISA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345266 SCANS=2239 57.792179 256277.5 59.608601 221943.703125 59.713371 228215.6875 59.757771 193300.734375 83.710281 219121.953125 84.081383 23783070.0 85.065208 833212.9375 86.096977 930359.5 87.455544 237732.921875 102.091621 400926.8125 112.112251 720881.125 114.127831 655463.3125 126.091454 4584718.0 126.1278 24759380.0 128.106598 717541.25 128.143448 1397884.625 130.086273 18694100.0 142.334579 251227.53125 143.154114 1082889.25 144.138275 3243774.25 153.138275 434398.125 154.086105 615620.6875 154.122543 978134.375 160.553665 248065.921875 171.149002 23792120.0 172.096771 2737356.0 172.132385 609923.5 185.165817 360660.65625 187.181 370379.3125 189.159622 21968622.0 195.149246 1993536.625 199.279984 248016.640625 213.159363 959866.4375 231.121658 961304.4375 231.170105 150711728.0 231.218445 945950.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345267 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-7-12-8-5-4-6-10(11(15)16)13-9(2)14/h10,12H,3-8H2,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=MNUYEOTZKDEKOR-JTQLQIEISA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345267 SCANS=2240 57.7915 256633.5625 59.444881 59830.359375 60.04512 286993.5 60.081558 232328.09375 67.055077 102338.140625 69.070618 86519.195312 72.045128 110863.140625 72.070236 64676.371094 72.081673 167728.9375 74.024597 89911.226562 81.572853 66114.453125 83.040047 68623.921875 84.081383 16569601.0 84.085297 229404.296875 84.095093 72883.359375 85.065392 569186.8125 86.09697 617640.0625 92.369926 59602.566406 92.552238 136730.375 102.09156 310814.5625 110.096703 84364.710938 110.349892 69382.804688 112.075706 111731.648438 112.112198 533120.5625 113.060226 169123.59375 126.091454 3465232.0 126.108063 86783.34375 126.127777 16817284.0 128.107132 420941.9375 128.143372 1505918.25 129.102005 124205.453125 130.086243 12947876.0 130.123184 174684.3125 143.153992 799532.3125 144.138229 2631330.75 147.029556 77412.476562 153.138702 402066.09375 154.086044 495649.4375 154.122467 830263.5 167.154266 166231.8125 171.149017 18020896.0 172.096649 2339492.0 172.108292 53169.953125 172.132889 322534.1875 185.164688 135248.140625 187.180389 399985.21875 189.159592 15595582.0 195.149124 1586267.5 213.159317 722990.8125 231.068893 99902.117188 231.121307 604352.8125 231.131622 372685.84375 231.170105 104252688.0 231.188004 1481649.125 231.207321 763816.0625 231.220428 664708.1875 231.23143 2539890.0 247.35849 81997.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016345268 PEPMASS=178.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3 INCHIAUX=SNPGTHLGFHVIDA-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345268 SCANS=2241 55.883541 18332.263672 58.310791 16604.962891 60.081589 322467.0 67.15554 16621.060547 86.09713 49126.042969 87.976723 17576.464844 91.030357 15231.06543 91.043083 46690.117188 91.054733 7647489.5 92.552856 45285.730469 105.070389 22732.146484 118.000107 19511.861328 119.063019 28540.441406 119.085663 6308255.0 158.970062 20409.669922 160.11203 37797.238281 178.125504 55351.683594 178.158798 6395634.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345269 PEPMASS=178.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C12H19N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3 INCHIAUX=SNPGTHLGFHVIDA-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345269 SCANS=2242 51.023911 16361.481445 52.61438 9002.125977 54.022141 10112.714844 60.081619 307623.84375 66.237907 10048.692383 77.02253 16248.268555 86.097054 39858.53125 91.029343 17001.767578 91.043114 39165.636719 91.054764 7213842.0 91.066704 43940.46875 91.076912 11593.262695 92.550621 34331.722656 105.070183 67278.210938 119.067978 41185.644531 119.085701 5705506.0 120.089256 21471.167969 133.032288 15932.089844 178.158859 5930304.0 178.190811 32773.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016345270 PEPMASS=283.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H22N4O3/c1-3-5-14-6-4-12(18)16-11(13(19)20)7-10-8-15-9-17(10)2/h8-9,11,14H,3-7H2,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1 INCHIAUX=YVQWKQQLFXBONU-NSHDSACASA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345270 SCANS=2243 53.02507 14872.313477 53.591919 13361.249023 55.01693 13122.349609 55.01907 29595.042969 72.081497 532548.875 82.053596 23772.568359 83.060966 13803.376953 83.086288 23592.095703 84.089684 17272.939453 84.359039 11574.947266 92.553192 43543.871094 95.060829 35923.996094 100.112488 55060.34375 110.071564 2675963.0 111.055618 61493.941406 118.123154 13201.141602 119.049339 26507.537109 121.039932 80240.726562 123.043808 17174.626953 123.127403 14152.666016 124.046959 23737.525391 128.462631 13418.822266 134.071045 44710.949219 136.075821 45804.183594 136.085938 16011.024414 137.078781 62420.675781 138.052414 59584.375 138.06546 21995.476562 139.055984 37891.585938 144.431076 14365.439453 146.07132 55507.765625 147.044968 20613.085938 148.047318 37684.957031 148.075607 89992.671875 148.111771 16152.035156 149.078934 132602.609375 150.091568 24657.988281 151.095001 33007.960938 152.081726 3793921.75 153.06572 450232.21875 153.078094 23164.878906 156.13829 18957.853516 164.081711 1241292.125 165.054565 58849.472656 166.057739 113180.148438 166.097275 44787.359375 170.092239 4524069.0 180.076584 1830382.5 182.07988 27013.279297 183.084381 33504.808594 192.076584 340011.03125 194.092682 433471.5 195.08429 63509.824219 195.109879 32929.171875 196.11412 93855.789062 197.95784 13958.166016 206.092636 85724.09375 212.102722 7331140.0 218.153885 16714.908203 219.156876 171458.46875 223.105942 78842.570312 224.057541 21275.097656 224.102753 3986105.25 237.167679 54858.246094 251.172165 25289.636719 265.162903 285457.40625 283.175812 4896675.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345271 PEPMASS=283.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H22N4O3/c1-3-5-14-6-4-12(18)16-11(13(19)20)7-10-8-15-9-17(10)2/h8-9,11,14H,3-7H2,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1 INCHIAUX=YVQWKQQLFXBONU-NSHDSACASA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345271 SCANS=2244 50.714989 8231.705078 52.44532 8458.098633 56.408249 8390.084961 65.047363 8596.039062 72.081497 343881.25 72.425552 9123.287109 77.007477 9059.378906 77.25473 8214.082031 83.060944 16860.888672 86.096786 29567.833984 87.303482 8902.873047 92.553032 78190.992188 95.061188 15061.830078 96.068497 91856.304688 97.076477 24580.542969 100.112251 29073.972656 101.651314 9791.594727 109.076286 1162800.75 124.086922 138419.625 125.070923 18550.568359 126.102592 189562.328125 131.117905 31671.263672 132.101868 60630.871094 139.37767 9632.078125 142.674835 9472.960938 150.102524 100222.414062 151.0858 11968.229492 152.082504 15120.269531 153.053604 23031.287109 153.06572 383025.96875 166.097229 79115.664062 168.11293 974197.5 168.133911 15013.699219 170.092194 1210165.125 180.112991 241717.53125 194.092407 335765.78125 206.091904 15282.958984 212.102692 3714820.5 221.176025 31033.269531 224.102676 1745135.25 239.18689 48941.890625 283.176025 5936177.5 283.241577 35736.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016345272 PEPMASS=305.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H22N4O3/c1-3-5-14-6-4-12(18)16-11(13(19)20)7-10-8-15-9-17(10)2/h8-9,11,14H,3-7H2,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1 INCHIAUX=YVQWKQQLFXBONU-NSHDSACASA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345272 SCANS=2245 50.874359 5040.205078 57.0966 5434.790527 72.535393 6541.782715 76.288071 12864.15332 88.928192 7365.411133 90.977058 9558.923828 92.550209 43671.628906 105.042587 40886.855469 109.076103 7565.344238 117.987534 28807.367188 119.058052 30823.564453 120.965981 25861.671875 124.087669 7296.804199 126.127434 13168.500977 131.057831 16713.121094 136.073196 441544.3125 136.081329 5139.534668 144.138092 86584.960938 146.068863 29793.5625 148.085251 7529.453125 153.099579 34484.824219 154.083618 136475.015625 166.120071 98374.9375 172.084381 17685.515625 175.047501 179043.046875 179.114899 34269.875 190.094543 16977.9375 192.074097 2205910.75 192.110336 13744.142578 202.093964 17183.679688 209.08873 10236.138672 210.097946 58329.515625 216.074326 69032.53125 233.137207 34765.253906 234.084534 938930.75 246.084534 681121.0 261.168182 75070.875 264.096802 108222.429688 264.123291 7501.694824 287.147705 26890.464844 305.084961 121170.007812 305.157806 6527089.5 305.230927 37222.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345273 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C17H24N2O5/c1-3-9-18-13(11-15(20)21)16(22)19-14(17(23)24-2)10-12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-11H2,1-2H3,(H,19,22)(H,20,21) INCHIAUX=RAPAEXKWMQTCOP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345273 SCANS=2246 54.102798 100288.078125 70.06591 3243111.75 75.196091 134478.453125 80.933792 137958.21875 84.083237 122883.914062 86.096947 2476164.25 88.03994 1174122.625 88.076111 603810.1875 91.054657 1758225.125 92.55088 727172.9375 94.661667 134260.234375 97.967918 127504.4375 112.075981 11169345.0 119.835228 140850.109375 120.080963 15523540.0 121.065262 415518.71875 125.162567 129945.125 130.04863 159270.375 130.065948 933470.875 130.070572 526427.125 130.086304 124816864.0 130.106644 787545.625 131.049118 433293.4375 148.075562 223967.03125 153.942841 133421.09375 161.057617 155370.90625 163.074875 1215521.875 178.085983 325367.53125 180.101746 30662956.0 189.138443 2160339.25 190.086182 368026.0 191.393356 143339.984375 199.12204 194799.09375 200.070572 1062081.875 203.515076 155143.078125 217.133362 25393604.0 218.081665 304380.0625 220.516113 141539.515625 228.06546 180252.6875 231.14888 721968.4375 245.128387 432891.0 249.159561 189423.484375 259.143921 669845.5625 260.091309 621666.3125 277.154358 35234360.0 291.170471 409246.0625 319.165527 1869838.5 319.199127 250707.390625 337.175293 30095462.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345274 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C17H24N2O5/c1-3-9-18-13(11-15(20)21)16(22)19-14(17(23)24-2)10-12-7-5-4-6-8-12/h4-8,13-14,18H,3,9-11H2,1-2H3,(H,19,22)(H,20,21) INCHIAUX=RAPAEXKWMQTCOP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345274 SCANS=2247 63.810619 156164.953125 65.618477 189471.65625 68.882507 217295.578125 70.065887 3929572.0 77.065208 182801.9375 80.838173 181124.328125 86.096992 2765176.5 88.034401 318887.4375 88.039574 1564492.875 88.076233 750616.4375 91.054779 1770658.875 92.548027 562925.875 92.554497 1003608.5625 98.06057 297100.90625 112.075943 14228836.0 120.080917 20272974.0 121.064934 863124.0 130.065796 1240633.5 130.086258 159944128.0 130.106644 1038073.3125 131.049225 609099.125 142.604721 213810.078125 148.075638 419707.8125 163.075333 1609497.375 175.087372 216861.984375 178.086472 427524.6875 180.101685 38502972.0 189.122742 388300.1875 189.138504 3319048.5 190.086563 587572.4375 200.070724 1457285.625 217.133316 32599240.0 218.081268 604184.1875 218.355942 248943.5625 227.821899 245669.109375 228.065277 452126.1875 231.149292 1022519.5625 245.128983 589336.75 259.144196 1221877.0 260.091461 779902.3125 277.071533 226252.640625 277.130737 577303.9375 277.154266 42467524.0 291.170258 484554.09375 319.1651 1793440.625 337.175171 34815076.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345275 PEPMASS=269.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O3/c1-2-4-13-5-3-11(17)16-10(12(18)19)6-9-7-14-8-15-9/h7-8,10,13H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=NKDFCMAEMSCIFN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345275 SCANS=2248 50.559471 125947.851562 55.757229 141143.046875 60.081329 141661.3125 64.6577 167330.4375 72.077377 216306.53125 72.081497 7686949.5 72.084846 147827.609375 72.085609 245746.6875 78.851807 142872.953125 82.053513 355639.25 83.060921 325987.875 92.549599 421199.0625 93.045647 228205.9375 95.060753 1312759.625 104.491127 156726.203125 110.055817 435670.78125 110.071541 62124192.0 112.087151 320247.53125 120.966026 814539.8125 124.937592 1793567.625 129.979782 147291.203125 132.101868 26368396.0 134.070984 296097.4375 136.086624 232272.515625 138.065918 1336331.625 142.947952 1009511.0625 143.0737 166032.515625 146.071503 446432.125 152.081726 34253552.0 154.097733 189663.5 156.076645 43929472.0 164.08165 7922551.0 164.117722 170812.640625 180.076508 16509106.0 182.091782 297460.125 192.076477 2093000.5 194.604691 165362.828125 198.087128 43923912.0 198.124924 236847.03125 206.054764 559657.8125 210.026794 854239.3125 210.087097 26386822.0 223.154984 239075.09375 228.036987 876597.0625 234.277191 169263.78125 250.312683 157977.875 251.150223 442720.53125 269.082031 206641.5625 269.160339 44069876.0 286.210876 153059.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016345276 PEPMASS=291.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O3/c1-2-4-13-5-3-11(17)16-10(12(18)19)6-9-7-14-8-15-9/h7-8,10,13H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=NKDFCMAEMSCIFN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345276 SCANS=2249 72.7845 35862.984375 83.010933 108963.679688 85.306763 22654.712891 90.976883 77290.085938 92.551559 115467.9375 95.010933 119806.15625 110.071564 205129.6875 115.065361 31586.539062 118.194077 25488.511719 119.866798 26662.966797 124.937622 784497.125 132.053116 436413.375 133.037201 406010.53125 134.068954 44956.238281 136.073456 139698.09375 138.065247 24951.671875 142.948074 552249.375 148.070557 43952.949219 148.935226 58831.96875 154.083694 7554398.5 154.109283 36835.273438 158.068771 37553.183594 160.047974 3429548.0 160.061951 63286.394531 164.929886 96036.960938 170.06868 35780.402344 174.063828 33054.304688 178.058517 11070241.0 178.100357 34242.488281 202.058624 88746.078125 204.075134 33837.554688 210.026367 668437.375 219.12233 30964.222656 220.069046 1633045.125 228.036942 1055156.25 229.142822 190351.546875 232.069 6035905.5 245.137634 142333.0625 247.151566 34554.671875 250.018799 325680.71875 273.132751 132115.421875 288.617462 26192.246094 291.074799 93275.726562 291.142273 15057592.0 291.195435 79125.679688 291.209747 99310.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016345277 PEPMASS=218.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H19N3O3/c1-2-5-11-7(8(13)14)4-3-6-12-9(10)15/h7,11H,2-6H2,1H3,(H,13,14)(H3,10,12,15)/t7-/m0/s1 INCHIAUX=RJKARDYZKPXALP-ZETCQYMHSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345277 SCANS=2250 56.014591 14745.985352 60.08152 63681.390625 63.57621 13567.827148 64.071404 14892.661133 70.065857 1451010.375 70.069 20014.832031 70.071548 24767.298828 86.060707 34404.808594 92.554657 35738.476562 98.06041 55273.652344 112.105721 20447.761719 112.112297 797994.5625 112.124313 19302.408203 113.063118 46054.308594 113.07119 1627709.75 113.079582 34396.1875 114.055138 174188.15625 116.070747 190443.640625 129.138458 82586.75 139.122696 40154.101562 140.844711 20708.289062 155.117722 4344807.5 157.133408 1569780.375 157.147064 33744.964844 158.117401 1645239.125 159.076294 68384.460938 172.144287 94370.054688 175.143921 766897.75 201.083801 84219.265625 201.123199 12204060.0 201.153351 68968.390625 201.162125 68734.40625 218.149658 2767204.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345278 PEPMASS=240.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H19N3O3/c1-2-5-11-7(8(13)14)4-3-6-12-9(10)15/h7,11H,2-6H2,1H3,(H,13,14)(H3,10,12,15)/t7-/m0/s1 INCHIAUX=RJKARDYZKPXALP-ZETCQYMHSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345278 SCANS=2251 52.132332 10114.905273 53.336891 9146.933594 60.03231 10992.927734 60.39381 9137.75 92.047523 60800.445312 92.547974 22519.021484 92.554077 34237.027344 113.450249 11022.404297 120.042053 13179.34375 137.068802 11148.313477 138.052429 1293564.75 151.047882 13620.741211 151.120529 45874.292969 153.063324 1925540.5 153.136093 87608.835938 164.031387 56569.269531 177.859787 11650.742188 179.115417 209552.625 180.099182 177919.390625 181.058212 301661.03125 181.277069 12737.456055 194.126358 70631.453125 196.141205 23852.683594 197.125854 785851.3125 220.387772 13758.411133 222.121017 364268.0 223.105103 1262265.875 240.131485 5871790.0 240.181351 38724.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016345279 PEPMASS=226.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO3/c1-3-6-13(2)8-12(16)9-4-5-10(14)11(15)7-9/h4-5,7,12,14-16H,3,6,8H2,1-2H3 INCHIAUX=AAQBESYIHQZUAO-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345279 SCANS=2252 50.19796 125878.273438 51.801529 123462.710938 52.03228 699836.5 52.404251 134580.640625 57.058159 131420.3125 68.472061 160548.75 68.658524 139695.96875 72.081383 782435.875 78.51268 165111.859375 83.259552 157245.171875 84.081161 1198666.875 86.041649 133685.8125 91.054451 204457.484375 92.552513 570538.3125 99.104393 407270.9375 103.70739 169324.296875 107.049316 757084.875 119.049469 418747.0 119.522179 163684.984375 120.080673 560387.0 123.044312 452064.375 133.052216 220892.515625 133.713638 174632.8125 135.04393 2349962.75 137.059616 5040133.5 148.075104 803844.1875 151.062912 873033.125 151.073502 257304.828125 159.079788 297709.09375 162.126923 444616.03125 165.065018 339621.90625 165.078384 5113200.5 165.092209 292611.4375 166.08609 22656178.0 177.091507 185584.46875 180.101715 1372828.875 190.121964 279082.75 193.109146 747132.9375 208.046249 284505.78125 208.080307 764877.625 208.091812 2316971.5 208.100281 1408753.25 208.13298 317413184.0 208.165649 2113165.75 208.173737 2364570.25 208.185822 800433.75 208.196884 351660.65625 208.208588 286909.125 226.143509 21742338.0 227.647141 164050.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016345280 PEPMASS=205.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-2-5-11-6-7(12)3-4-8(10)9(13)14/h7-8,11-12H,2-6,10H2,1H3,(H,13,14)/t7?,8-/m0/s1 INCHIAUX=BBZYAKYXSCASAG-MQWKRIRWSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345280 SCANS=2253 51.28804 3205.021973 52.45628 1877.877686 54.515862 1765.879639 55.054981 13098.369141 56.050331 13870.432617 56.430321 1740.739868 60.081589 14786.380859 64.156174 1858.450806 70.065941 2113.354492 72.081528 7530.992188 74.024399 23711.660156 82.065758 268262.21875 83.049667 4051.502197 84.076309 3788.916748 84.081413 76430.609375 84.085518 1375.270386 86.096779 6058.702637 90.976852 2564.894531 92.549339 3518.147217 92.554672 2937.473877 98.096878 34590.175781 100.076134 253862.28125 101.059837 6124.415039 110.05983 2786.197021 116.070763 29256.125 124.112389 15276.387695 126.127823 48644.902344 128.050949 8916.415039 128.070679 1262275.875 128.090302 8467.758789 128.095871 3753.80542 134.357162 2304.134033 141.138596 40590.765625 142.111084 4797.464844 142.122604 167663.71875 142.134094 2778.540283 144.138824 2857.142822 146.069122 4689.84082 146.0811 181077.53125 152.106552 2750.506104 159.149078 38051.957031 160.133026 41886.414062 169.13353 30165.154297 170.117371 252417.015625 187.143982 307574.09375 188.128113 100031.210938 205.114746 8761.768555 205.154556 1320459.125 205.185074 6894.374023 205.194733 9332.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016345281 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-2-5-11-6-7(12)3-4-8(10)9(13)14/h7-8,11-12H,2-6,10H2,1H3,(H,13,14)/t7?,8-/m0/s1 INCHIAUX=BBZYAKYXSCASAG-MQWKRIRWSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345281 SCANS=2254 57.81456 50507.355469 62.036911 53164.355469 63.013672 49685.5625 66.289291 53931.503906 90.96521 315176.75 90.967987 209599.15625 90.977173 48482196.0 90.988907 347767.875 92.551323 72357.882812 107.737907 65002.910156 110.071861 408592.03125 156.076416 449725.84375 158.963913 8689056.0 180.07634 95578.703125 181.108475 145598.328125 209.12558 267786.375 210.086899 280237.25 227.11322 190454.703125 227.136093 397415.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016345282 PEPMASS=205.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-2-5-11-8(9(13)14)4-3-7(12)6-10/h7-8,11-12H,2-6,10H2,1H3,(H,13,14)/t7?,8-/m0/s1 INCHIAUX=WCLBHXFPWRVIDT-MQWKRIRWSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345282 SCANS=2255 51.28804 3205.021973 52.45628 1877.877686 54.515862 1765.879639 55.054981 13098.369141 56.050331 13870.432617 56.430321 1740.739868 60.081589 14786.380859 64.156174 1858.450806 70.065941 2113.354492 72.081528 7530.992188 74.024399 23711.660156 82.065758 268262.21875 83.049667 4051.502197 84.076309 3788.916748 84.081413 76430.609375 84.085518 1375.270386 86.096779 6058.702637 90.976852 2564.894531 92.549339 3518.147217 92.554672 2937.473877 98.096878 34590.175781 100.076134 253862.28125 101.059837 6124.415039 110.05983 2786.197021 116.070763 29256.125 124.112389 15276.387695 126.127823 48644.902344 128.050949 8916.415039 128.070679 1262275.875 128.090302 8467.758789 128.095871 3753.80542 134.357162 2304.134033 141.138596 40590.765625 142.111084 4797.464844 142.122604 167663.71875 142.134094 2778.540283 144.138824 2857.142822 146.069122 4689.84082 146.0811 181077.53125 152.106552 2750.506104 159.149078 38051.957031 160.133026 41886.414062 169.13353 30165.154297 170.117371 252417.015625 187.143982 307574.09375 188.128113 100031.210938 205.114746 8761.768555 205.154556 1320459.125 205.185074 6894.374023 205.194733 9332.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016345283 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-2-5-11-8(9(13)14)4-3-7(12)6-10/h7-8,11-12H,2-6,10H2,1H3,(H,13,14)/t7?,8-/m0/s1 INCHIAUX=WCLBHXFPWRVIDT-MQWKRIRWSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345283 SCANS=2256 57.81456 50507.355469 62.036911 53164.355469 63.013672 49685.5625 66.289291 53931.503906 90.96521 315176.75 90.967987 209599.15625 90.977173 48482196.0 90.988907 347767.875 92.551323 72357.882812 107.737907 65002.910156 110.071861 408592.03125 156.076416 449725.84375 158.963913 8689056.0 180.07634 95578.703125 181.108475 145598.328125 209.12558 267786.375 210.086899 280237.25 227.11322 190454.703125 227.136093 397415.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016345284 PEPMASS=187.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCCNC(C)=O INCHI=InChI=1S/C10H22N2O/c1-3-7-11-8-5-4-6-9-12-10(2)13/h11H,3-9H2,1-2H3,(H,12,13) INCHIAUX=KPJIWXSPBWGUSN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345284 SCANS=2257 60.04517 5286550.0 60.081509 3032629.5 61.151379 737025.75 69.070518 6821239.5 72.045059 29832398.0 72.08168 2677015.0 74.120003 719047.125 82.105087 785282.625 84.081306 1961108.75 85.855026 843415.25 86.096947 107206456.0 92.548729 1049302.125 92.553703 1917116.0 112.112259 2464576.75 126.090843 1123853.375 126.127533 2873422.5 128.106964 231519776.0 128.143341 210013520.0 145.133179 2144282.5 145.169769 8657823.0 170.153183 1748201.25 187.145325 8973285.0 187.15242 8905053.0 187.180267 1422837120.0 187.207901 6381471.5 187.215149 10204378.0 187.22525 3968861.75 187.235046 2078861.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345285 PEPMASS=187.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCCNC(C)=O INCHI=InChI=1S/C10H22N2O/c1-3-7-11-8-5-4-6-9-12-10(2)13/h11H,3-9H2,1-2H3,(H,12,13) INCHIAUX=KPJIWXSPBWGUSN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345285 SCANS=2258 57.02803 420818.34375 60.045269 4702291.0 60.081589 1702972.0 61.297932 419491.15625 66.105423 392294.78125 69.070679 5316256.0 72.045113 18460880.0 72.049202 801130.9375 72.081642 1869214.625 75.594711 409382.75 84.081306 809250.8125 86.097 73151216.0 92.551064 1139657.625 112.112587 1077275.375 126.091347 818080.4375 126.127838 1914602.5 128.107056 148997808.0 128.122574 946971.75 128.127502 1638428.875 128.143402 140656384.0 134.818573 499744.90625 145.133438 5425251.5 145.169922 4476176.0 169.133255 591310.0625 170.153854 1461724.5 187.11647 705101.375 187.135864 1683766.625 187.145599 6593645.5 187.152481 5340551.0 187.180359 774288960.0 187.208359 3630925.25 187.215347 5433069.5 187.225357 1661203.25 187.245789 797114.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345286 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-3-4-9-7(8(11)12)5-13-6(2)10/h7,9H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1 INCHIAUX=TUGVJYKJMFIQIF-ZETCQYMHSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345286 SCANS=2259 56.050331 429056.84375 58.066029 230968.9375 67.055099 553858.6875 70.029633 70906.601562 70.066048 183639.796875 84.081413 13806264.0 84.086838 95730.109375 88.039886 2278479.5 92.550179 199188.015625 97.215462 86561.1875 102.055458 230386.75 102.091743 4395180.5 102.098663 128517.023438 103.039467 130801.375 106.050049 125718.976562 112.076073 1414282.125 130.065765 604913.625 130.086304 77952184.0 130.106506 417534.75 131.03389 5997153.5 144.090302 157997.109375 144.101868 5445552.5 144.113541 119377.960938 148.09671 12319658.0 172.096298 410866.75 172.133347 113069.78125 173.092148 219151.984375 188.817352 83329.484375 190.107239 14313026.0 190.142258 412104.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016345287 PEPMASS=212.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-3-4-9-7(8(11)12)5-13-6(2)10/h7,9H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1 INCHIAUX=TUGVJYKJMFIQIF-ZETCQYMHSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345287 SCANS=2260 53.110901 2363.98584 61.24757 2463.21875 66.652161 2427.821289 80.178619 2913.887451 83.011078 14672.303711 86.096947 23332.171875 89.025093 2530.183594 91.054497 4102.693359 92.548729 3175.58667 92.553688 4318.728516 109.076263 3469.566162 110.071083 2986.167236 114.127777 33986.457031 116.370117 2744.483643 120.052513 5370.125488 124.588943 2880.923828 128.433624 2676.95459 130.086563 2871.625732 138.684372 2694.602539 151.074966 8295.751953 152.067947 115196.734375 152.079041 51372.515625 153.080658 112700.085938 164.053986 5468.626465 164.067963 143858.40625 166.086334 3188.530273 170.092392 6840.186035 183.130234 4812.125 187.635147 3154.543457 192.136093 6029.899414 193.901093 2706.126465 194.042557 5052.427734 194.078659 908303.4375 194.115692 43757.988281 212.088089 63189.65625 212.107254 3706.417236 212.121841 5527.507324 212.153809 16312.897461 212.175415 11023.263672 212.214523 7329.046875 212.236893 12865.657227 230.556946 3036.580566 END IONS BEGIN IONS TITLE=CCMSLIB00016345288 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO/c1-2-8-12-9-11(13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3 INCHIAUX=QUKOGPCWRQWONB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345288 SCANS=2261 56.05101 247980.125 56.358349 233728.34375 58.065811 241030.953125 77.039391 394733.125 87.856194 252380.3125 91.055107 1291248.0 92.548767 529992.0625 92.554642 548287.125 93.070152 1588967.125 103.054497 3621234.0 105.070251 4752619.0 117.070328 453750.78125 119.072937 2090942.875 120.080933 131797000.0 134.096313 3303716.75 145.101227 992092.6875 162.099045 4057242.75 162.127548 578475072.0 162.155777 3153877.75 162.187073 442704.15625 172.293137 303829.25 180.121826 717390.5625 180.138031 19522180.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345289 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO/c1-2-8-12-9-11(13)10-6-4-3-5-7-10/h3-7,11-13H,2,8-9H2,1H3 INCHIAUX=QUKOGPCWRQWONB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345289 SCANS=2262 61.580372 135192.28125 71.791229 152255.703125 74.867554 149268.703125 76.007797 167243.296875 77.039688 171078.15625 91.055206 627988.375 92.54995 327610.6875 93.070267 902012.75 103.054314 1641526.5 103.059311 144391.953125 105.070099 2373809.75 109.704201 167198.3125 117.070183 399555.1875 119.073059 1174530.125 120.08094 70028192.0 120.098442 352626.0 134.096436 1470652.5 137.286774 167437.0625 145.101105 440733.59375 162.074905 334633.96875 162.099106 2077159.0 162.105469 1035511.6875 162.127563 326560992.0 162.155807 2086311.375 162.163803 947236.4375 162.172119 498479.625 162.188004 400954.78125 178.803574 187440.96875 180.138077 12799695.0 180.150452 217119.546875 180.154694 337276.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345290 PEPMASS=184.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCOP(=O)(O)O INCHI=InChI=1S/C5H14NO4P/c1-2-3-6-4-5-10-11(7,8)9/h6H,2-5H2,1H3,(H2,7,8,9) INCHIAUX=UQSVRBMMYWDEMW-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345290 SCANS=2263 58.06599 19789.658203 63.285549 18008.613281 65.677361 14831.728516 82.750633 13743.083984 86.08596 83465.539062 86.097008 14511546.0 86.105453 89100.203125 86.107887 89646.882812 92.552994 36569.339844 98.346977 19152.066406 135.043976 33077.164062 166.073227 30672.744141 166.086136 415446.78125 184.073166 1471582.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345291 PEPMASS=206.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCOP(=O)(O)O INCHI=InChI=1S/C5H14NO4P/c1-2-3-6-4-5-10-11(7,8)9/h6H,2-5H2,1H3,(H2,7,8,9) INCHIAUX=UQSVRBMMYWDEMW-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345291 SCANS=2264 67.099937 21488.294922 70.545189 21707.78125 86.096992 5187522.0 92.552872 44738.859375 104.290382 25199.980469 105.622833 20766.029297 120.948174 92865.242188 120.95179 72845.632812 120.96624 12405237.0 120.984352 84866.492188 138.976517 235940.71875 158.973038 22155.712891 161.992325 44518.394531 206.055008 656151.8125 206.89183 22951.130859 220.243713 26572.683594 END IONS BEGIN IONS TITLE=CCMSLIB00016345292 PEPMASS=228.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO6P/c1-2-3-7-5(6(8)9)4-13-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t5-/m0/s1 INCHIAUX=GPDWAVCJNHBOJR-YFKPBYRVSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:2901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345292 SCANS=2265 52.414341 15843.935547 56.05022 90027.96875 57.07061 27737.775391 58.065979 15913.173828 61.35265 14894.138672 67.055054 116185.78125 67.057953 17523.056641 70.029793 14139.464844 70.065788 30182.109375 71.017708 17998.386719 73.634262 14964.889648 74.061996 16564.222656 78.373901 17591.451172 82.478607 16861.119141 84.081367 2437590.0 88.039787 311888.40625 90.883034 18067.267578 93.008797 15838.756836 102.055351 20788.714844 102.163857 20416.810547 112.076027 272374.59375 119.513748 16996.933594 129.370544 19051.349609 130.06575 157670.796875 130.070663 105669.859375 130.086258 21940276.0 130.106369 130607.8125 130.807144 20258.546875 182.0569 86232.59375 202.814789 19511.380859 210.139236 29020.5 228.039505 33325.796875 228.062805 1182084.625 228.085999 41397.871094 228.232101 29946.763672 228.269135 44020.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016345293 PEPMASS=250.044 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO6P/c1-2-3-7-5(6(8)9)4-13-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12)/t5-/m0/s1 INCHIAUX=GPDWAVCJNHBOJR-YFKPBYRVSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:2861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345293 SCANS=2266 51.915291 1421.769653 69.69503 1961.041382 84.081383 5173.794434 86.096863 3458.466309 92.551483 18489.304688 96.078651 2955.884033 108.078552 4345.98877 120.080521 2148.782959 120.966248 230423.375 121.064117 2334.00415 124.073212 2518.526123 124.140793 2107.692627 128.506546 1959.230103 130.086288 28375.410156 138.976501 5989.711914 152.068069 282274.59375 161.992584 2225.884277 190.62381 2098.950684 232.205811 9117.333008 250.044662 32934.53125 250.143784 2891.501709 250.180756 4820.608887 250.215836 4211.853027 END IONS BEGIN IONS TITLE=CCMSLIB00016345294 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H16NO6P/c1-3-4-8-6(7(9)10)5(2)14-15(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1 INCHIAUX=YPPOVTZJHQMERQ-RITPCOANSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345294 SCANS=2267 56.0476 224251.65625 56.05032 4178423.0 57.260021 160160.078125 58.065819 441480.9375 60.396919 129720.09375 63.014141 146031.0625 65.278053 139421.5 70.065788 1947277.625 74.847557 142057.46875 81.070473 205646.640625 88.076134 549864.9375 92.549767 537481.75 98.096817 15877725.0 98.101761 285216.125 100.112587 837783.875 102.055283 5313961.0 116.063263 242186.421875 116.07048 977092.5625 116.107033 672816.75 126.091347 24075224.0 144.058609 314833.34375 144.070999 614845.125 144.078369 1725125.125 144.082947 1551961.875 144.101791 241438448.0 144.12059 1126615.5 144.125488 1827661.25 144.132019 574910.8125 144.138885 323815.5625 144.151672 303129.40625 149.632126 171052.40625 178.785492 154912.5 196.073349 247400.625 207.494034 175261.015625 242.07843 8072386.0 261.694427 165376.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016345295 PEPMASS=264.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H16NO6P/c1-3-4-8-6(7(9)10)5(2)14-15(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13)/t5-,6+/m1/s1 INCHIAUX=YPPOVTZJHQMERQ-RITPCOANSA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345295 SCANS=2268 61.968311 1960.976562 62.53867 1860.325195 92.554466 2925.106201 98.096779 9216.119141 100.112343 4671.336426 109.672668 2094.743164 110.094276 97067.601562 110.100212 1347.932861 120.957352 2920.83667 120.966232 124833.765625 120.975159 4022.282959 121.064789 4138.466797 122.094048 15485.696289 126.091461 10557.726562 138.088928 4028.058838 138.976334 3927.689453 140.104523 30010.576172 144.090225 2791.897949 144.101837 103803.015625 148.112106 1989.772095 166.054855 6634.701172 166.083694 978253.4375 184.095627 2475.20166 205.068497 3715.371826 218.055664 3731.921143 220.097397 2142.206787 246.220779 6803.995117 264.060303 94551.109375 264.196533 4995.620605 264.23111 7250.713867 END IONS BEGIN IONS TITLE=CCMSLIB00016345296 PEPMASS=304.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C12H18NO6P/c1-2-7-13-11(12(14)15)8-9-3-5-10(6-4-9)19-20(16,17)18/h3-6,11,13H,2,7-8H2,1H3,(H,14,15)(H2,16,17,18)/t11-/m0/s1 INCHIAUX=CUXACLDTHNLJOU-NSHDSACASA-N PUBMED=Propanal_Amine_batch3_P3_C10.mzML:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345296 SCANS=2269 53.634029 2039.181885 60.081589 3513.91626 80.303658 2100.898193 81.687927 2481.294434 91.054962 7565.555176 91.766121 2614.490723 92.55278 6074.275879 94.865227 2141.541016 105.070671 3205.647461 111.117126 3015.44458 116.070847 4746.13916 118.065102 13007.862305 119.049263 3115.018799 136.075562 9222.165039 141.828201 2143.080078 175.015274 2850.566406 178.107422 4981.808105 178.122406 78573.945312 197.65239 2276.28418 199.015198 131019.0625 199.034271 4775.740234 201.031357 7379.594238 203.009995 20371.841797 216.041763 119405.765625 217.025528 40842.886719 224.127914 4966.995605 225.590927 2856.931396 227.009766 12825.501953 235.036682 4328.89209 245.020279 15062.024414 247.738205 2358.382324 258.088593 833821.9375 262.046814 4346.379395 263.031433 6706.121094 286.082916 6146.26709 304.093811 405302.09375 304.265106 4217.357422 304.298767 30048.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016345297 PEPMASS=300.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C15H26NO3P/c1-15(2,3)14-8-6-13(7-9-14)5-4-10-16-11-12-20(17,18)19/h6-9,16H,4-5,10-12H2,1-3H3,(H2,17,18,19) INCHIAUX=CTPOHLVOFRPDTN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345297 SCANS=2270 54.348251 19734.263672 57.068508 17393.666016 57.070839 151171.1875 66.890556 18701.951172 70.092583 16025.929688 74.174599 19094.230469 75.041283 59875.460938 75.956932 17678.798828 89.029808 18667.351562 91.054871 48766.410156 92.5495 117468.3125 94.00531 20510.304688 97.00531 804125.375 97.011726 30988.078125 105.07016 30865.751953 109.00515 135177.5 119.085831 38192.035156 126.022423 48010.457031 126.031601 534349.75 132.093796 29537.558594 136.111984 28624.878906 137.282578 24081.333984 147.11673 1005020.625 147.128601 39972.394531 148.111832 59791.496094 161.132187 67298.757812 175.148087 218256.0625 177.204163 22505.351562 192.175034 37985.359375 198.06778 88591.1875 204.175705 45443.957031 226.098801 503772.21875 244.109756 2151794.5 264.153412 28513.300781 264.327545 24629.044922 282.160492 171368.8125 300.022583 37120.085938 300.081451 84447.375 300.100677 250120.453125 300.114807 172440.46875 300.171814 35396064.0 300.230957 183315.234375 300.243317 422296.0625 300.263763 40342.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016345298 PEPMASS=322.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C15H26NO3P/c1-15(2,3)14-8-6-13(7-9-14)5-4-10-16-11-12-20(17,18)19/h6-9,16H,4-5,10-12H2,1-3H3,(H2,17,18,19) INCHIAUX=CTPOHLVOFRPDTN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345298 SCANS=2271 57.070831 23244.695312 69.783096 4063.982666 72.081421 5631.387695 80.537193 7740.051758 80.557693 5229.371582 84.081337 4907.714355 88.039871 12959.066406 92.550484 34859.640625 100.69017 4344.436035 102.091614 16711.957031 103.063431 6367.791016 105.069977 4430.734863 115.987221 11219.658203 116.071213 5512.140137 116.099503 7927.374512 116.107193 83650.960938 117.070259 8387.022461 119.085968 5955.48584 130.086365 29710.740234 130.986816 40919.734375 132.092987 5724.750488 134.059814 17198.798828 144.101822 204313.109375 147.116684 235326.4375 147.128555 10795.205078 147.770798 4554.095703 148.096451 18611.494141 162.054825 343458.1875 173.132858 6758.52002 174.090714 6050.355957 174.140213 7464.97998 175.062683 35062.28125 175.147842 57935.179688 212.139801 5909.155273 214.157272 7672.55957 218.191132 6581.753906 220.049026 14574.025391 226.157318 8073.856934 258.22171 7524.78125 260.200623 10541.373047 260.236542 11619.620117 266.116455 37035.339844 266.175598 12306.248047 276.112213 294665.625 276.231812 120572.726562 278.211243 305028.9375 283.357849 6322.502441 294.122437 63132.945312 304.143188 710851.625 304.226135 204876.453125 304.254089 3178.968506 322.051819 10486.936523 322.075195 24134.71875 322.090149 18871.662109 322.152435 4068296.0 322.237 1986333.875 322.315247 16637.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016345299 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C21H27NO2/c1-21(2,3)18-13-11-16(12-14-18)8-7-15-22-19(20(23)24)17-9-5-4-6-10-17/h4-6,9-14,19,22H,7-8,15H2,1-3H3,(H,23,24) INCHIAUX=SHBNFXSWPASJRJ-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345299 SCANS=2272 51.780659 124098.03125 54.53228 135741.953125 57.070801 1830930.0 77.112587 114462.445312 79.054878 2684830.0 81.551323 317562.8125 91.054802 3735940.75 91.275917 141306.9375 92.549301 316149.75 92.554878 216570.296875 95.049606 605154.4375 105.069939 326911.53125 106.065437 184947.734375 107.049477 9635563.0 107.055443 167823.6875 113.404907 160568.0625 117.070137 850520.25 119.085587 574773.375 120.080963 13372630.0 120.087822 125395.140625 124.858719 120956.609375 132.09375 245194.15625 135.02243 341303.875 135.044006 44170472.0 135.064636 183088.109375 136.112015 5230756.5 137.059494 329556.28125 147.116699 11874175.0 149.059448 539330.0 151.050873 134630.0 152.070633 271096.9375 153.054337 292042.96875 157.398636 154513.09375 166.085754 599849.75 173.132141 1112473.0 175.075607 466981.53125 175.148071 1946360.0 179.085464 1009966.375 181.101242 337418.6875 190.159332 239742.375 191.038681 154581.75 192.174606 26502808.0 207.116104 1119040.125 224.142639 2116332.25 253.122696 168570.9375 263.179779 579016.5 270.148438 3739391.5 280.142761 289465.5625 280.205658 47125192.0 280.269684 349774.59375 309.183655 892817.125 326.131104 1047359.5 326.146484 843071.9375 326.210999 164547328.0 326.274139 936942.5 326.291595 1231834.0 326.31369 493263.875 327.218323 246843.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345300 PEPMASS=401.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C22H28N2O5/c1-22(2,3)17-9-6-15(7-10-17)5-4-12-23-18(21(26)27)13-16-8-11-20(25)19(14-16)24(28)29/h6-11,14,18,23,25H,4-5,12-13H2,1-3H3,(H,26,27)/t18-/m0/s1 INCHIAUX=YRMGCGLTBXBYSG-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345300 SCANS=2273 51.043968 3300.100098 51.392761 3474.577148 57.070782 108575.578125 67.609589 4188.66748 68.574539 4227.286133 88.039597 5661.322754 88.112846 4521.832031 89.910233 4384.895508 91.05471 31873.328125 92.553467 4667.662109 100.059769 4211.661621 100.299591 7267.743164 105.070084 11614.485352 119.085602 26434.771484 120.056892 5624.025879 128.413651 4621.461426 132.09285 11790.053711 136.11171 16871.066406 147.116653 466156.5625 164.034164 35988.390625 166.049698 535334.8125 168.0289 76483.945312 175.147949 65042.382812 181.060501 59355.207031 192.17421 39202.554688 195.076263 1454168.625 195.112717 7240.42041 210.039078 32709.451172 223.070282 14672.650391 224.819565 4845.247559 227.066467 10404.833008 281.131927 4956.504883 296.74292 4584.93457 299.103394 9206.241211 299.13855 235632.828125 345.143982 407177.875 352.338684 4736.117188 355.156097 9518.479492 355.200989 522075.0 401.096771 17994.097656 401.206635 3233345.25 401.291473 17836.945312 401.316833 18948.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016345301 PEPMASS=401.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C22H28N2O5/c1-22(2,3)17-9-6-15(7-10-17)5-4-12-23-18(21(26)27)13-16-8-11-20(25)19(14-16)24(28)29/h6-11,14,18,23,25H,4-5,12-13H2,1-3H3,(H,26,27)/t18-/m0/s1 INCHIAUX=YRMGCGLTBXBYSG-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345301 SCANS=2274 52.511639 4358.213867 54.63493 4804.872559 55.990318 5085.34375 56.84132 4369.24707 57.070782 210013.0625 67.713333 4572.447266 73.145912 5924.958008 75.973457 5070.778809 88.039757 6098.433594 91.054642 63892.824219 92.55085 42551.546875 99.690468 4950.218262 100.299271 15858.925781 105.070122 29693.361328 117.069847 14688.103516 119.085632 57735.371094 120.057373 13000.865234 128.244629 4975.375488 132.093521 20565.291016 136.111679 35253.664062 139.748535 5349.077148 147.116684 856464.375 148.039795 7638.711426 164.033859 65660.34375 166.049728 1008302.5625 168.014969 3494.150635 168.029037 129106.601562 175.148026 130796.476562 181.060684 112638.15625 182.041275 5702.12793 192.174622 81989.03125 195.038574 20853.027344 195.076309 2889645.0 210.039169 75561.664062 223.071487 40879.1875 227.066299 22651.771484 299.088593 9705.458984 299.138641 431677.65625 299.174042 8097.881348 312.15274 6855.881348 345.143982 831899.5 355.201111 1030680.125 358.295746 6544.422363 360.141205 12778.419922 401.096863 40649.089844 401.206696 6244574.0 401.292267 35803.085938 401.316162 36501.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016345302 PEPMASS=401.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C22H28N2O5/c1-22(2,3)17-9-6-15(7-10-17)5-4-12-23-18(21(26)27)13-16-8-11-20(25)19(14-16)24(28)29/h6-11,14,18,23,25H,4-5,12-13H2,1-3H3,(H,26,27)/t18-/m0/s1 INCHIAUX=YRMGCGLTBXBYSG-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345302 SCANS=2275 53.271839 2252.607666 53.695049 2211.925781 54.603298 1910.276367 56.905628 1923.773804 57.070862 19984.453125 60.595558 2552.900635 71.982727 4429.005859 74.331833 2485.98877 74.861603 2133.895508 90.977287 2821.501953 91.054581 6811.901855 100.300247 3930.690674 105.069939 6047.936035 110.114403 2996.818848 119.085693 9008.605469 147.11673 106501.71875 154.966522 4797.658691 164.033966 8590.917969 166.049728 142069.078125 168.02916 18948.091797 175.148209 9700.685547 181.061188 14127.798828 192.174744 5918.601562 195.050018 3654.573486 195.076447 260406.046875 195.102478 3860.85376 201.106628 2891.509033 207.957016 4362.719727 210.039444 6480.07959 221.972458 2942.92041 225.125015 3670.538086 299.13855 41124.105469 304.999084 5856.873047 311.223328 2771.099854 314.179169 22862.332031 314.273621 3779.064453 345.14444 57735.222656 355.201202 76368.664062 360.139069 21345.050781 363.275452 23038.945312 372.278534 12130.380859 401.206726 750863.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016345303 PEPMASS=365.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCc3ccc(C(C)(C)C)cc3)c2c1 INCHI=InChI=1S/C24H32N2O/c1-24(2,3)20-9-7-18(8-10-20)6-5-14-25-15-13-19-17-26-23-12-11-21(27-4)16-22(19)23/h7-12,16-17,25-26H,5-6,13-15H2,1-4H3 INCHIAUX=WKLRRBJEYKURKA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345303 SCANS=2276 62.159439 42514.40625 82.582199 42152.414062 91.313248 60158.679688 91.49276 54897.925781 104.050056 47358.683594 111.148117 46576.851562 116.602783 46013.886719 130.065277 145478.8125 131.072845 160334.15625 142.065079 65108.097656 143.072144 239344.84375 144.080734 111625.195312 147.067642 92426.976562 147.079895 45314.472656 148.075516 1112838.625 148.111588 100029.335938 159.067627 1365465.625 159.080978 56268.472656 161.132416 287859.09375 162.055267 94341.6875 162.091095 6504648.0 173.159576 58972.886719 174.059799 474155.4375 174.066788 451652.5625 174.091125 73912848.0 174.116165 331121.78125 174.122787 449903.15625 174.149338 84524.875 192.174377 398006.65625 204.174438 10812226.0 216.007629 48427.550781 218.189804 121642.539062 334.568481 65531.375 348.220886 101139.515625 365.162811 167785.859375 365.185089 130587.515625 365.258057 24964624.0 365.335175 74427.851562 365.361115 290714.875 365.370972 278421.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016345304 PEPMASS=365.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCc3ccc(C(C)(C)C)cc3)c2c1 INCHI=InChI=1S/C24H32N2O/c1-24(2,3)20-9-7-18(8-10-20)6-5-14-25-15-13-19-17-26-23-12-11-21(27-4)16-22(19)23/h7-12,16-17,25-26H,5-6,13-15H2,1-4H3 INCHIAUX=WKLRRBJEYKURKA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345304 SCANS=2277 54.304729 222874.125 58.444679 263361.625 92.547043 466978.78125 92.553062 1446633.0 105.5653 272338.40625 122.235863 275728.25 131.072571 300433.53125 143.072693 935946.3125 148.075668 3185482.0 155.698624 325317.1875 159.067688 2747351.0 159.705765 272950.15625 160.022812 294330.5625 160.780014 314223.5 161.132233 640538.875 162.077408 460593.9375 162.091141 15645302.0 174.059387 1445238.75 174.091171 194753072.0 174.121857 1147550.5 192.175018 813056.5 194.252548 347746.375 204.174408 28439818.0 240.465363 341706.46875 265.506531 308596.3125 265.534485 344287.3125 291.187317 325392.25 348.226532 377035.5625 365.258179 69748536.0 365.352386 412456.6875 384.197754 297230.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016345305 PEPMASS=305.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCCNC(=N)N)cc1 INCHI=InChI=1S/C18H32N4/c1-18(2,3)16-10-8-15(9-11-16)7-6-13-21-12-4-5-14-22-17(19)20/h8-11,21H,4-7,12-14H2,1-3H3,(H4,19,20,22) INCHIAUX=ISIUFOJDMVDJGX-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345305 SCANS=2278 53.750851 2035.355591 57.07098 4318.27002 57.24958 1942.364868 58.591541 2260.142578 60.05637 11799.87207 61.55455 5379.797852 72.081543 70874.382812 76.718643 2527.656982 90.97715 12833.568359 92.5504 4091.205566 97.076492 59248.066406 114.102821 1078866.5 119.086021 2648.134521 122.37455 2496.423096 132.080795 5127.876465 133.084717 2989.750244 147.116669 27531.369141 154.053055 71444.671875 174.127609 3115.175537 175.148361 3414.033447 190.15892 27728.445312 196.03418 8109.204102 198.016632 4694.21582 200.498688 2925.798828 209.974319 2949.086426 237.056259 2592.740479 246.139252 3896.161133 246.168457 17298.537109 246.179092 12288.083984 246.221344 2485269.5 246.26239 13110.466797 246.273956 16972.939453 263.249542 3134.859375 288.243256 42904.089844 305.157013 8901.814453 305.269501 907547.6875 305.340607 5131.458496 END IONS BEGIN IONS TITLE=CCMSLIB00016345306 PEPMASS=305.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(=N)NCCCCN)cc1 INCHI=InChI=1S/C18H32N4/c1-18(2,3)16-10-8-15(9-11-16)7-6-14-22-17(20)21-13-5-4-12-19/h8-11H,4-7,12-14,19H2,1-3H3,(H3,20,21,22) INCHIAUX=IIOUHPJNHNIIDA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345306 SCANS=2279 53.750851 2035.355591 57.07098 4318.27002 57.24958 1942.364868 58.591541 2260.142578 60.05637 11799.87207 61.55455 5379.797852 72.081543 70874.382812 76.718643 2527.656982 90.97715 12833.568359 92.5504 4091.205566 97.076492 59248.066406 114.102821 1078866.5 119.086021 2648.134521 122.37455 2496.423096 132.080795 5127.876465 133.084717 2989.750244 147.116669 27531.369141 154.053055 71444.671875 174.127609 3115.175537 175.148361 3414.033447 190.15892 27728.445312 196.03418 8109.204102 198.016632 4694.21582 200.498688 2925.798828 209.974319 2949.086426 237.056259 2592.740479 246.139252 3896.161133 246.168457 17298.537109 246.179092 12288.083984 246.221344 2485269.5 246.26239 13110.466797 246.273956 16972.939453 263.249542 3134.859375 288.243256 42904.089844 305.157013 8901.814453 305.269501 907547.6875 305.340607 5131.458496 END IONS BEGIN IONS TITLE=CCMSLIB00016345307 PEPMASS=351.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Bourgeonal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(=N)NOCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C18H30N4O3/c1-18(2,3)14-8-6-13(7-9-14)5-4-11-21-17(20)22-25-12-10-15(19)16(23)24/h6-9,15H,4-5,10-12,19H2,1-3H3,(H,23,24)(H3,20,21,22)/t15-/m0/s1 INCHIAUX=BTNLPOINKOXCAT-HNNXBMFYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345307 SCANS=2280 54.725578 18173.15625 56.845871 15734.520508 57.070881 74672.21875 57.546909 32916.964844 58.040699 129044.4375 60.056541 178121.859375 70.062073 47816.230469 70.065903 1061649.375 72.045128 1251257.75 72.048714 19860.453125 74.060699 136793.671875 76.051247 714992.9375 77.605392 21070.394531 87.808281 42127.960938 88.039871 200209.6875 92.549927 43521.945312 92.555054 29839.007812 102.055359 36483.394531 105.070503 31503.035156 106.061096 45026.027344 114.066917 20968.189453 116.073647 25126.037109 116.082092 987166.75 116.088638 21908.96875 117.070442 33821.839844 118.050049 10423405.0 118.06768 79333.523438 119.085251 30877.152344 129.613022 20128.767578 132.076859 50681.542969 133.088486 36088.226562 136.112335 40432.804688 142.061356 53189.332031 147.116653 1069913.0 159.116684 31369.830078 160.013657 27486.152344 160.019836 19375.027344 160.035843 77427.398438 160.043945 196641.59375 160.050201 188385.578125 160.071548 31564682.0 160.09375 142341.5 160.099411 234514.328125 160.106552 70195.875 161.132095 71006.195312 173.132339 114154.28125 174.090942 22267.486328 174.127701 99861.804688 174.140884 33354.816406 175.148651 44511.628906 182.790436 23870.59375 189.150513 41789.621094 192.17453 129061.023438 204.175354 27416.044922 220.133347 254920.40625 230.143097 101339.921875 230.190125 14488469.0 230.226898 44195.363281 230.238205 104865.546875 232.206207 89814.65625 236.127243 106679.523438 246.183899 44367.621094 248.200592 228850.375 276.195526 3487594.0 292.190094 368849.84375 294.205658 145326.8125 305.233643 48276.570312 307.24765 50949.453125 309.21701 81960.796875 327.684692 20823.332031 333.22818 60099.417969 334.219482 48637.914062 351.149048 117683.4375 351.238647 20064984.0 351.329407 157303.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016345308 PEPMASS=351.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Bourgeonal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCONC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C18H30N4O3/c1-18(2,3)14-8-6-13(7-9-14)5-4-11-21-15(16(23)24)10-12-25-22-17(19)20/h6-9,15,21H,4-5,10-12H2,1-3H3,(H,23,24)(H4,19,20,22)/t15-/m0/s1 INCHIAUX=AGPDRKSZCWDEKM-HNNXBMFYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345308 SCANS=2281 54.725578 18173.15625 56.845871 15734.520508 57.070881 74672.21875 57.546909 32916.964844 58.040699 129044.4375 60.056541 178121.859375 70.062073 47816.230469 70.065903 1061649.375 72.045128 1251257.75 72.048714 19860.453125 74.060699 136793.671875 76.051247 714992.9375 77.605392 21070.394531 87.808281 42127.960938 88.039871 200209.6875 92.549927 43521.945312 92.555054 29839.007812 102.055359 36483.394531 105.070503 31503.035156 106.061096 45026.027344 114.066917 20968.189453 116.073647 25126.037109 116.082092 987166.75 116.088638 21908.96875 117.070442 33821.839844 118.050049 10423405.0 118.06768 79333.523438 119.085251 30877.152344 129.613022 20128.767578 132.076859 50681.542969 133.088486 36088.226562 136.112335 40432.804688 142.061356 53189.332031 147.116653 1069913.0 159.116684 31369.830078 160.013657 27486.152344 160.019836 19375.027344 160.035843 77427.398438 160.043945 196641.59375 160.050201 188385.578125 160.071548 31564682.0 160.09375 142341.5 160.099411 234514.328125 160.106552 70195.875 161.132095 71006.195312 173.132339 114154.28125 174.090942 22267.486328 174.127701 99861.804688 174.140884 33354.816406 175.148651 44511.628906 182.790436 23870.59375 189.150513 41789.621094 192.17453 129061.023438 204.175354 27416.044922 220.133347 254920.40625 230.143097 101339.921875 230.190125 14488469.0 230.226898 44195.363281 230.238205 104865.546875 232.206207 89814.65625 236.127243 106679.523438 246.183899 44367.621094 248.200592 228850.375 276.195526 3487594.0 292.190094 368849.84375 294.205658 145326.8125 305.233643 48276.570312 307.24765 50949.453125 309.21701 81960.796875 327.684692 20823.332031 333.22818 60099.417969 334.219482 48637.914062 351.149048 117683.4375 351.238647 20064984.0 351.329407 157303.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016345309 PEPMASS=328.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C21H29NO2/c1-21(2,3)18-9-6-16(7-10-18)5-4-13-22-14-12-17-8-11-19(23)20(24)15-17/h6-11,15,22-24H,4-5,12-14H2,1-3H3 INCHIAUX=IDKKAKONETVRDO-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345309 SCANS=2282 50.57489 8109.153809 52.46014 6448.006348 57.070808 43581.457031 65.039383 9532.478516 65.823799 7117.065918 66.542618 7726.299316 66.915092 7115.016113 70.150467 6534.152344 74.67878 7374.978027 78.821037 7534.271973 82.054787 23871.576172 86.096786 13932.888672 91.054718 241696.421875 92.55307 60274.121094 109.065079 30021.939453 119.04937 281177.78125 119.085419 18077.314453 136.048904 14189.408203 136.11203 416782.65625 137.037613 36401.292969 137.059616 5641937.5 137.081497 36298.742188 147.116623 177723.015625 148.120438 15370.492188 154.495117 9149.897461 161.1315 8881.021484 175.148056 74812.078125 192.174576 2509568.75 196.267639 8723.5625 204.174652 107832.921875 246.220413 11016.017578 272.164429 43079.539062 282.2117 24884.128906 311.191223 8876.220703 328.12207 26765.695312 328.145569 84350.640625 328.161499 65435.773438 328.226562 11858873.0 328.29187 30950.056641 328.308838 76153.171875 328.377502 15725.914062 333.336517 9580.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016345310 PEPMASS=328.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C21H29NO2/c1-21(2,3)18-9-6-16(7-10-18)5-4-13-22-14-12-17-8-11-19(23)20(24)15-17/h6-11,15,22-24H,4-5,12-14H2,1-3H3 INCHIAUX=IDKKAKONETVRDO-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345310 SCANS=2283 50.63361 12442.426758 51.499409 12181.532227 57.070709 52793.847656 82.054977 36436.972656 91.049103 23822.222656 91.054764 350929.90625 92.548409 35009.902344 92.554329 43216.308594 97.088791 16378.328125 109.064941 47646.417969 119.040909 24735.980469 119.04937 416681.21875 119.085571 37243.0 136.112 672039.125 137.059601 9380452.0 137.081345 71320.796875 147.116592 284030.125 148.11998 33007.804688 175.148254 118511.21875 192.174576 4176698.0 204.174759 164254.1875 210.601517 19192.685547 237.725784 14587.744141 272.16214 57405.046875 328.122681 39720.671875 328.144714 126473.203125 328.16098 73879.648438 328.226532 19587016.0 328.290436 102029.609375 328.307739 155357.1875 328.354034 28946.585938 331.77771 16932.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016345311 PEPMASS=328.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C21H29NO2/c1-21(2,3)18-9-6-16(7-10-18)5-4-13-22-14-12-17-8-11-19(23)20(24)15-17/h6-11,15,22-24H,4-5,12-14H2,1-3H3 INCHIAUX=IDKKAKONETVRDO-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345311 SCANS=2284 50.574902 10004.181641 54.407318 11537.883789 55.709621 8910.279297 57.070709 49047.835938 62.621391 9861.298828 64.804192 10067.758789 82.055222 28066.15625 91.049133 17390.113281 91.054764 281255.34375 92.554108 22472.925781 109.064957 29642.382812 111.508942 11883.999023 115.816254 11380.586914 119.049362 287158.09375 119.085472 20221.037109 124.377403 12298.847656 128.04776 12119.469727 136.103622 9517.863281 136.111984 471743.0 137.059631 6583456.0 137.081177 41372.316406 147.116592 225793.40625 148.120239 41964.09375 149.123642 24406.634766 167.090881 12977.226562 174.13501 12075.462891 175.148499 93605.8125 192.174637 2768445.5 204.175156 95857.070312 272.163788 25534.1875 282.213257 15069.222656 311.190796 28558.519531 316.363068 11593.949219 327.46402 13859.885742 328.145081 76177.351562 328.226501 13747887.0 328.28952 58127.042969 328.307678 105575.898438 336.409302 12432.889648 END IONS BEGIN IONS TITLE=CCMSLIB00016345312 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCC(=O)O)cc1 INCHI=InChI=1S/C17H27NO2/c1-17(2,3)15-10-8-14(9-11-15)6-4-12-18-13-5-7-16(19)20/h8-11,18H,4-7,12-13H2,1-3H3,(H,19,20) INCHIAUX=AMQOYKRASGHIME-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345312 SCANS=2285 52.54657 123644.148438 57.068169 217968.328125 57.070759 2309091.75 58.301159 114870.921875 62.44223 119801.695312 62.870239 121560.882812 62.881882 123731.023438 69.551224 578435.875 85.394951 127870.984375 86.060638 767725.3125 87.044579 12025381.0 87.049049 216778.21875 91.054497 1509621.125 92.551849 578230.5 98.0606 347671.28125 100.075867 166509.5 104.071083 130851.578125 105.070587 153503.5625 119.085693 1149111.875 119.922607 130093.601562 126.091331 716733.375 126.376747 141995.4375 132.093246 179027.671875 136.111847 7692456.5 147.116623 8658810.0 152.328918 165491.109375 175.147888 1862026.0 192.174561 13377188.0 192.19278 274637.65625 204.138062 40189636.0 222.148376 3531603.25 260.20224 677287.3125 275.980621 164703.75 278.11145 265215.59375 278.129395 566953.625 278.147614 1681127.75 278.161072 1359082.75 278.210968 256932464.0 278.261658 1414901.75 278.274323 1922327.5 278.292603 603504.25 278.309814 324142.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016345313 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCC(=O)O)cc1 INCHI=InChI=1S/C17H27NO2/c1-17(2,3)15-10-8-14(9-11-15)6-4-12-18-13-5-7-16(19)20/h8-11,18H,4-7,12-13H2,1-3H3,(H,19,20) INCHIAUX=AMQOYKRASGHIME-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345313 SCANS=2286 50.659592 448488.0625 57.06815 647031.125 57.070782 8431643.0 57.073349 1074130.5 64.943069 607855.3125 66.41243 508827.15625 68.962646 531227.0625 69.551323 2002447.875 69.554626 569205.6875 71.049667 592572.6875 77.483337 515482.375 86.060638 3767605.75 87.044609 46511312.0 87.052406 876941.125 89.970787 559889.25 91.054649 5165259.0 92.554207 1744747.625 98.06057 1931792.75 104.070732 661824.8125 105.028252 606726.1875 117.070221 947868.875 119.085953 3480210.0 121.609222 541743.5 123.142143 623956.5625 126.091347 2520822.5 132.093567 1349861.5 136.111969 32034076.0 147.116699 32572724.0 175.147873 6055148.0 177.65303 666719.6875 192.174637 51659940.0 192.193008 999892.25 204.138153 153534848.0 222.148361 13039584.0 260.201141 2346902.75 278.075806 1130559.5 278.111023 1255393.375 278.147736 6794516.5 278.161896 4962696.5 278.21109 975134336.0 278.261749 5304780.5 278.274597 6738376.0 278.291992 2040522.0 280.465424 706986.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345314 PEPMASS=286.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C18H27N3/c1-18(2,3)16-8-6-15(7-9-16)5-4-11-19-12-10-17-13-20-14-21-17/h6-9,13-14,19H,4-5,10-12H2,1-3H3,(H,20,21) INCHIAUX=GOHBKGDHFPFQMT-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345314 SCANS=2287 54.390369 263213.53125 68.050148 360684.21875 68.120308 337524.84375 71.555496 947069.625 83.060997 45499184.0 92.552109 1228420.75 95.060806 10591337.0 95.066833 574518.625 96.704651 280564.75 112.087067 355082.84375 113.118408 308483.875 124.087784 349050.5 136.112457 686365.3125 147.116592 971826.3125 148.111679 379169.1875 169.712738 368706.9375 175.147629 393512.75 192.174805 5706642.5 204.174377 2779666.75 284.211945 1890401.875 286.085938 444991.78125 286.160797 2750982.25 286.175171 1357162.25 286.227386 393862912.0 286.279938 2626415.75 286.293213 2941177.75 286.311523 875537.625 286.33017 593598.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345315 PEPMASS=363.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(=N)NCCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C20H34N4O2/c1-20(2,3)16-11-9-15(10-12-16)7-6-14-24-19(22)23-13-5-4-8-17(21)18(25)26/h9-12,17H,4-8,13-14,21H2,1-3H3,(H,25,26)(H3,22,23,24)/t17-/m0/s1 INCHIAUX=RZRZEITUHFXRBF-KRWDZBQOSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345315 SCANS=2288 52.309559 10553.433594 53.250019 8506.760742 54.19986 7750.628418 54.654869 8273.375977 57.070919 51921.519531 60.056511 129881.25 65.057823 9666.171875 69.070663 17606.341797 70.065918 34328.070312 84.070847 16301.410156 84.081413 2649071.5 85.06543 77005.070312 86.072487 12577.625977 86.096992 390535.15625 90.81662 43109.332031 91.05484 12163.220703 92.548447 25186.787109 92.554573 26730.908203 94.329361 10165.739258 95.190498 9780.601562 96.081413 10889.870117 97.07634 13208.056641 98.096901 245280.296875 98.102921 20714.490234 99.092117 229640.421875 102.091881 26696.001953 104.062851 22509.818359 111.092087 208813.375 112.076012 359993.3125 114.072304 12908.295898 114.091743 18747.744141 114.102928 38918.320312 115.821869 10817.354492 119.085693 19086.166016 124.087212 22733.171875 125.107452 22683.636719 126.102669 746195.3125 127.086647 698888.5625 127.096329 19003.216797 128.118317 1328700.875 130.086517 120439.828125 136.086655 86351.390625 136.095169 10841.080078 136.112106 48457.175781 137.070038 27077.019531 141.101608 19360.681641 142.086227 25966.648438 144.063187 14543.330078 144.08287 26579.394531 144.089859 59075.328125 144.113113 7796029.5 144.13205 34655.558594 144.136703 49286.261719 144.157333 17235.441406 147.116653 325809.875 154.097427 347675.8125 155.081161 32860.988281 172.096115 9568.488281 172.107803 596019.6875 172.122986 18606.277344 174.091843 14206.079102 175.148315 56407.910156 188.126175 31043.808594 188.90036 11620.196289 192.156754 13174.975586 192.174652 388705.71875 193.152115 13050.105469 202.159042 29316.859375 204.174988 71525.25 230.166779 19341.234375 230.190155 466984.78125 231.191605 30734.330078 246.197342 17300.306641 246.221146 54924.660156 247.224609 17629.150391 248.163895 45839.273438 258.221527 1462864.25 260.181976 16145.793945 260.237061 3412843.0 267.235321 18959.753906 276.193542 25651.271484 276.23114 39534.261719 277.264038 30345.173828 285.232788 142591.734375 286.216614 45133.332031 300.243164 253464.78125 301.230499 20698.978516 302.223969 12555.410156 302.258667 529985.5 303.242798 1537744.75 304.226868 2345101.0 319.284882 503468.46875 321.253418 113928.726562 322.142883 29774.716797 327.254822 68134.953125 345.266998 77528.921875 346.248596 526031.875 361.239929 277354.75 362.815979 22929.642578 363.072479 28986.0 363.179047 135829.90625 363.275085 22490224.0 363.370056 136413.5625 363.451202 26987.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016345316 PEPMASS=363.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C20H34N4O2/c1-20(2,3)16-11-9-15(10-12-16)7-6-14-23-17(18(25)26)8-4-5-13-24-19(21)22/h9-12,17,23H,4-8,13-14H2,1-3H3,(H,25,26)(H4,21,22,24)/t17-/m0/s1 INCHIAUX=HWRDTLKPJFUQOR-KRWDZBQOSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345316 SCANS=2289 52.309559 10553.433594 53.250019 8506.760742 54.19986 7750.628418 54.654869 8273.375977 57.070919 51921.519531 60.056511 129881.25 65.057823 9666.171875 69.070663 17606.341797 70.065918 34328.070312 84.070847 16301.410156 84.081413 2649071.5 85.06543 77005.070312 86.072487 12577.625977 86.096992 390535.15625 90.81662 43109.332031 91.05484 12163.220703 92.548447 25186.787109 92.554573 26730.908203 94.329361 10165.739258 95.190498 9780.601562 96.081413 10889.870117 97.07634 13208.056641 98.096901 245280.296875 98.102921 20714.490234 99.092117 229640.421875 102.091881 26696.001953 104.062851 22509.818359 111.092087 208813.375 112.076012 359993.3125 114.072304 12908.295898 114.091743 18747.744141 114.102928 38918.320312 115.821869 10817.354492 119.085693 19086.166016 124.087212 22733.171875 125.107452 22683.636719 126.102669 746195.3125 127.086647 698888.5625 127.096329 19003.216797 128.118317 1328700.875 130.086517 120439.828125 136.086655 86351.390625 136.095169 10841.080078 136.112106 48457.175781 137.070038 27077.019531 141.101608 19360.681641 142.086227 25966.648438 144.063187 14543.330078 144.08287 26579.394531 144.089859 59075.328125 144.113113 7796029.5 144.13205 34655.558594 144.136703 49286.261719 144.157333 17235.441406 147.116653 325809.875 154.097427 347675.8125 155.081161 32860.988281 172.096115 9568.488281 172.107803 596019.6875 172.122986 18606.277344 174.091843 14206.079102 175.148315 56407.910156 188.126175 31043.808594 188.90036 11620.196289 192.156754 13174.975586 192.174652 388705.71875 193.152115 13050.105469 202.159042 29316.859375 204.174988 71525.25 230.166779 19341.234375 230.190155 466984.78125 231.191605 30734.330078 246.197342 17300.306641 246.221146 54924.660156 247.224609 17629.150391 248.163895 45839.273438 258.221527 1462864.25 260.181976 16145.793945 260.237061 3412843.0 267.235321 18959.753906 276.193542 25651.271484 276.23114 39534.261719 277.264038 30345.173828 285.232788 142591.734375 286.216614 45133.332031 300.243164 253464.78125 301.230499 20698.978516 302.223969 12555.410156 302.258667 529985.5 303.242798 1537744.75 304.226868 2345101.0 319.284882 503468.46875 321.253418 113928.726562 322.142883 29774.716797 327.254822 68134.953125 345.266998 77528.921875 346.248596 526031.875 361.239929 277354.75 362.815979 22929.642578 363.072479 28986.0 363.179047 135829.90625 363.275085 22490224.0 363.370056 136413.5625 363.451202 26987.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016345317 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN2CC(O)CC2C(=O)O)cc1 INCHI=InChI=1S/C18H27NO3/c1-18(2,3)14-8-6-13(7-9-14)5-4-10-19-12-15(20)11-16(19)17(21)22/h6-9,15-16,20H,4-5,10-12H2,1-3H3,(H,21,22) INCHIAUX=LILBUKIAKGUTJM-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345317 SCANS=2290 50.92738 124650.3125 54.22369 122669.867188 57.068451 201821.484375 57.070839 1590546.125 68.050407 381362.0 74.61097 181108.03125 76.54969 521821.5 86.0606 1127566.25 91.055122 306334.96875 92.551529 1126122.375 100.076088 27037152.0 105.070312 291668.03125 114.055344 165932.1875 119.085541 533983.75 128.070618 6281169.0 132.065369 1847684.875 132.09375 279307.34375 144.065155 205139.0625 147.106735 192279.25 147.116638 11237406.0 175.147934 2298090.25 186.128159 265988.0 204.138168 2343737.0 232.133972 424781.09375 242.190521 255205.671875 250.122131 122448.148438 250.143402 8882426.0 259.658478 189904.578125 260.143616 342878.8125 260.200531 51234344.0 260.258881 345299.34375 288.198547 364936.96875 303.642639 218280.984375 306.091095 385607.84375 306.13266 1921791.5 306.148132 1152261.125 306.205841 275147776.0 306.264374 1422806.5 306.279358 1970153.5 306.299072 553532.5625 308.801392 236772.96875 311.322784 157555.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016345318 PEPMASS=372.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2ccc(O)c(O)c2)C(=O)O)cc1 INCHI=InChI=1S/C22H29NO4/c1-22(2,3)17-9-6-15(7-10-17)5-4-12-23-18(21(26)27)13-16-8-11-19(24)20(25)14-16/h6-11,14,18,23-25H,4-5,12-13H2,1-3H3,(H,26,27) INCHIAUX=IPKDKDMAWRRISY-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345318 SCANS=2291 51.870529 11123.841797 52.336349 10814.226562 54.934631 12669.99707 55.608829 11410.764648 57.070889 87166.453125 58.2388 10879.586914 59.904751 13508.53125 59.96954 12434.314453 60.045158 29669.324219 68.357407 12742.368164 88.034721 24535.304688 88.039886 498567.0 91.054901 57679.394531 92.551743 67030.710938 93.052254 23260.859375 103.117378 12960.831055 107.049408 44835.03125 111.044327 113593.039062 119.049339 16352.762695 119.085587 47928.015625 121.064873 30923.890625 121.575844 13830.768555 123.044289 44717.421875 125.060181 14552.987305 131.048904 21717.742188 135.044037 818140.375 135.054626 21910.158203 136.11203 399394.15625 137.059647 997668.75 137.075027 17380.023438 139.038879 1507819.0 139.405426 15965.024414 147.116714 708642.9375 147.128433 35918.46875 149.05957 273135.96875 152.070602 89991.8125 153.053848 23602.529297 163.038879 492180.625 166.086151 4682420.5 174.092316 17568.623047 175.148132 172180.5625 181.03302 32535.892578 181.049377 833578.3125 192.174637 1904433.75 194.080719 110584.210938 198.075745 18507.251953 245.336197 14989.094727 248.164185 34587.472656 270.14859 253640.65625 316.15387 265560.375 326.210999 4623735.5 372.216522 14623682.0 372.313904 84823.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016345319 PEPMASS=372.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2ccc(O)c(O)c2)C(=O)O)cc1 INCHI=InChI=1S/C22H29NO4/c1-22(2,3)17-9-6-15(7-10-17)5-4-12-23-18(21(26)27)13-16-8-11-19(24)20(25)14-16/h6-11,14,18,23-25H,4-5,12-13H2,1-3H3,(H,26,27) INCHIAUX=IPKDKDMAWRRISY-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345319 SCANS=2292 57.070961 741954.125 60.045151 264244.0625 62.929829 135401.78125 63.805389 137335.1875 66.010208 123567.773438 71.27829 148594.046875 88.03466 200675.375 88.039902 2804112.5 91.054916 234967.578125 92.550499 452458.90625 92.555672 158497.1875 93.05278 261547.84375 107.049637 352771.75 111.04409 572753.375 119.050293 164746.828125 119.085808 174014.03125 121.065201 194831.421875 123.043991 221472.109375 135.044052 4852946.0 136.111969 2229435.5 137.059692 6430687.5 139.03891 9330977.0 139.049957 257348.734375 147.116745 4243509.5 148.075745 178101.53125 149.059647 1683366.0 152.07048 394072.84375 163.038864 3303816.5 166.086197 29017806.0 174.135071 180114.828125 175.148315 1449486.125 181.049286 5363937.5 192.156677 241235.515625 192.174759 10639867.0 194.08078 596166.375 256.664429 150890.140625 270.148682 1639986.75 316.154053 1563736.75 326.21109 29090834.0 372.216553 99009256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345320 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-14(2)13-17(18(21)22)20-12-6-7-15-8-10-16(11-9-15)19(3,4)5/h8-11,14,17,20H,6-7,12-13H2,1-5H3,(H,21,22) INCHIAUX=FPDXNFVCURCRCL-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345320 SCANS=2293 57.06847 64766.722656 57.070782 622824.4375 57.851559 36976.65625 65.058327 68679.257812 76.558777 172979.9375 76.562759 45573.890625 77.395622 48215.710938 83.195633 43635.0625 86.060608 45020.949219 86.091217 46845.949219 86.096733 257195.203125 90.653061 47053.710938 91.054901 106124.273438 92.549561 278262.6875 92.556129 99270.460938 96.30632 52090.320312 100.076012 1310244.625 100.112427 4913831.5 100.117271 75947.015625 105.070351 128532.773438 111.363129 53769.507812 119.085503 152116.453125 128.07045 279724.4375 132.093338 93286.765625 132.102142 100283.859375 132.308014 55428.957031 147.116638 3858996.25 147.134323 73559.859375 159.118164 63493.539062 175.147751 770286.5 190.158875 725432.75 191.162888 80339.234375 196.070709 60787.230469 204.174301 1594062.125 232.169907 53098.132812 250.143494 442858.3125 250.179581 1596408.25 260.177917 154000.84375 260.201904 2419203.5 260.236816 33377194.0 260.282104 184690.578125 260.294067 224174.625 306.130615 119160.507812 306.167603 439672.4375 306.205933 15821621.0 306.242065 65535820.0 306.31543 442221.15625 306.335114 141097.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016345321 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-14(2)13-17(18(21)22)20-12-6-7-15-8-10-16(11-9-15)19(3,4)5/h8-11,14,17,20H,6-7,12-13H2,1-5H3,(H,21,22) INCHIAUX=FPDXNFVCURCRCL-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345321 SCANS=2294 52.401379 25530.173828 57.068378 42895.539062 57.070808 347827.15625 65.049263 26934.638672 76.549744 134552.515625 86.060539 189946.328125 86.485443 29410.5625 90.082848 26458.933594 91.054871 67811.226562 92.550819 55996.984375 100.062447 39421.75 100.076103 5105833.0 100.11245 213425.09375 105.07048 55756.585938 109.54081 27205.666016 119.085167 95424.226562 122.791931 35363.960938 122.937881 32531.408203 128.070663 1371245.125 128.080414 44121.238281 132.065582 360674.40625 132.094116 73220.796875 144.065918 39782.445312 147.116699 2367113.75 163.087341 29773.046875 175.148117 409629.8125 186.127686 93490.632812 201.925766 37684.773438 204.13826 494497.3125 204.17482 70890.125 231.269104 33938.976562 232.133423 100978.96875 242.190094 56474.722656 250.122467 23434.429688 250.143463 1674996.875 250.18045 49114.949219 260.143829 74616.875 260.200653 10394489.0 260.236053 1021401.0 260.259003 60164.355469 288.195618 125334.476562 306.111511 133459.078125 306.132111 454725.0 306.148224 182871.46875 306.206055 61925392.0 306.238678 2699893.0 306.265564 264745.15625 306.278961 403945.84375 306.300903 149653.078125 306.319336 64433.351562 306.340454 67654.671875 306.777924 36683.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016345322 PEPMASS=314.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345322 SCANS=2295 57.070801 3826131.75 58.066002 928226.5625 59.459671 112183.679688 59.46323 99423.632812 64.528183 146462.390625 72.081337 381714.21875 74.649933 110601.609375 78.542679 470028.625 89.676064 130611.53125 91.054626 1443091.875 92.549782 830813.5625 105.070198 684688.4375 117.070343 154507.484375 119.085793 1371046.75 120.865929 141109.140625 121.064873 277622.25 122.027046 197392.671875 122.06839 316706.78125 123.070923 130802.960938 132.09259 621313.5625 138.022339 220776.3125 140.037445 11692572.0 140.048889 184031.3125 147.116653 27124196.0 152.037369 704428.25 162.127823 575651.9375 174.935516 128602.992188 175.147827 3863595.25 176.143433 234185.234375 218.191254 940635.375 232.205978 770199.875 252.207993 140871.65625 258.059631 325999.09375 258.115509 48978684.0 314.079865 697255.5625 314.101898 1954684.25 314.117249 1491141.75 314.177826 263243440.0 314.237976 2229022.25 314.253296 1786015.25 314.275452 412285.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345323 PEPMASS=314.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345323 SCANS=2296 53.64901 31729.730469 56.38736 35575.828125 57.070789 930993.25 58.066029 276568.25 60.17667 31060.050781 64.527679 34422.542969 67.076447 34191.492188 72.08136 63157.003906 75.708862 34276.46875 78.542587 137777.703125 91.054604 448487.375 92.547783 68195.0625 92.554161 168437.96875 97.097343 41570.441406 105.070236 177526.34375 110.959106 39088.828125 119.085747 474080.875 122.067818 48314.90625 132.094284 140307.59375 133.101013 55441.664062 134.228271 46631.21875 138.021988 43823.117188 140.03746 3466079.75 140.045715 66078.429688 140.048676 69857.5 147.116653 8225234.5 152.03717 232947.453125 153.014099 41668.292969 162.127518 180604.125 175.147797 1124730.375 176.144012 50917.113281 180.06781 42849.765625 218.190857 239574.03125 232.205368 304657.59375 258.059479 92801.421875 258.11554 14866067.0 314.016571 75330.359375 314.078857 183102.203125 314.101837 482617.25 314.116852 353851.71875 314.177856 72235928.0 314.238098 489071.28125 314.253815 609582.5625 314.319 83270.78125 314.359497 58212.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016345324 PEPMASS=314.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345324 SCANS=2297 57.070839 147184.6875 58.06599 13029.754883 59.782902 3703.593262 61.05571 4320.638184 72.081619 14993.84082 73.691719 4260.21875 78.542679 19177.375 83.060944 9103.577148 91.054871 62652.871094 92.552254 6484.121094 95.061569 4915.999512 103.559662 4582.416992 105.070259 16493.839844 110.338966 4673.17627 117.070488 6306.994141 119.085892 50443.492188 123.011223 73193.3125 132.093933 19398.0 136.112274 35928.101562 140.037613 248404.59375 140.045624 3489.235107 140.049103 7015.63623 147.11676 847339.8125 152.037582 21386.408203 162.126999 5704.429688 175.147888 123447.765625 192.175217 16850.595703 218.19046 6348.33252 220.20787 8394.811523 232.205338 35148.828125 258.060333 8386.199219 258.115723 1619383.375 314.038513 8336.731445 314.05896 11060.668945 314.080627 21799.117188 314.102051 71337.835938 314.117615 57187.910156 314.178101 9772734.0 314.256897 313295.3125 314.338226 9778.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016345325 PEPMASS=314.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345325 SCANS=2298 51.735142 104456.351562 52.788841 111656.304688 57.070808 3851565.0 57.07357 207841.609375 57.307652 104786.3125 58.06599 1039369.9375 69.50856 120071.40625 72.081383 348224.375 72.844589 116036.359375 78.542603 535878.375 91.054764 1566753.375 92.552544 542468.8125 105.070107 772128.5625 105.07589 148605.09375 117.07 183880.171875 119.085793 1423493.875 122.027313 204807.40625 132.093018 697930.125 140.03746 10836440.0 147.116684 25197138.0 152.03746 572840.25 162.127563 736569.75 175.147934 3350515.25 176.142395 170181.4375 177.818451 129500.8125 185.733704 165404.328125 218.190689 952358.4375 232.205933 875636.625 258.05954 313268.03125 258.11557 45192940.0 311.50946 148722.890625 314.035614 224981.1875 314.080872 616546.875 314.101898 2017880.25 314.117249 1503154.125 314.177917 261313632.0 314.240234 1102442.875 314.255432 3363297.25 314.340668 230297.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345326 PEPMASS=331.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345326 SCANS=2299 50.4753 14069.938477 57.07082 198004.75 58.06583 32656.521484 58.30751 11701.492188 74.995033 12371.5 78.542587 71315.007812 91.049583 11942.148438 91.054451 67433.859375 92.548157 38993.359375 92.55471 58216.949219 99.568947 13753.950195 105.070412 29536.308594 105.077057 13809.348633 117.07048 17761.71875 119.085693 62227.648438 131.604492 14848.19043 132.093964 41697.464844 140.037491 652040.0 140.046051 10725.399414 140.048828 15384.558594 147.116653 1231400.75 149.575485 15819.635742 152.037231 32435.619141 159.721527 16544.84375 162.128418 22389.894531 175.147751 237862.34375 218.190445 50997.601562 232.206192 45536.214844 258.11554 3250572.0 300.161804 20567.533203 311.528748 18494.433594 314.03775 23861.949219 314.059387 35674.304688 314.079407 77485.4375 314.102264 242187.46875 314.117371 216143.8125 314.177856 33513560.0 314.238586 179322.25 314.254059 248880.78125 314.27533 74369.5 314.297089 42558.628906 314.337769 26196.171875 316.865112 17901.166016 END IONS BEGIN IONS TITLE=CCMSLIB00016345327 PEPMASS=331.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345327 SCANS=2300 57.070862 221792.546875 58.06599 49134.542969 70.621834 13021.604492 78.542709 83437.382812 91.054558 85666.898438 92.551491 14018.672852 104.62532 11459.619141 105.070282 34165.566406 119.085503 71570.5625 132.094574 47144.097656 133.101624 18208.621094 138.022308 20256.691406 140.026154 29942.134766 140.03746 856621.0625 144.584732 13639.874023 145.101486 15027.439453 147.107559 35807.878906 147.116653 1781218.0 152.037491 57521.417969 159.117691 16378.660156 162.128143 34574.953125 175.147797 314826.0 187.172012 15809.207031 190.250275 14571.348633 218.190506 101183.34375 232.204865 65307.660156 258.059326 34187.78125 258.11557 4462034.5 311.505096 36992.0625 314.017731 33166.828125 314.035217 22995.191406 314.058136 59435.890625 314.080048 114778.4375 314.102081 347130.5 314.117645 293410.15625 314.177887 45804232.0 314.238892 224956.46875 314.254089 321584.625 314.27597 111467.445312 314.298126 51840.980469 314.318085 36065.371094 315.180023 21055.205078 316.886383 35735.386719 331.237183 28913.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016345328 PEPMASS=331.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345328 SCANS=2301 56.269329 7704.198242 57.06852 7218.994629 57.070869 70396.28125 57.196732 7381.973633 58.065899 19247.09375 62.016201 7647.856445 63.876282 7777.730957 64.598991 6867.898926 69.782692 9822.961914 73.15448 7244.959961 78.542618 28820.941406 83.12262 8586.673828 91.055023 18797.507812 92.55304 67415.007812 95.639099 8109.209961 105.07019 9744.852539 108.268791 7850.95752 119.08551 30558.804688 132.093948 18494.404297 138.062927 15518.350586 139.065445 8817.376953 140.037521 257473.03125 147.11676 479766.71875 152.03743 20875.810547 159.118576 13053.50293 175.148178 116625.265625 175.597824 7802.687988 197.108246 8804.637695 218.190338 35441.640625 232.206787 16231.050781 258.115631 1405577.5 314.038116 13167.458008 314.05957 18173.021484 314.08078 32772.972656 314.102264 104878.820312 314.117615 93515.53125 314.177979 13917877.0 314.238953 68765.945312 314.254028 96727.078125 314.276184 29562.714844 314.339203 13384.104492 331.238342 61377.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016345329 PEPMASS=331.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCS(=O)(=O)O INCHI=InChI=1S/C16H27NO3S/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17(4)12-13-21(18,19)20/h7-10H,5-6,11-13H2,1-4H3,(H,18,19,20) INCHIAUX=PXADDJNRWNPLPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345329 SCANS=2302 57.07098 39763.480469 58.06588 16258.65625 63.706169 4021.177246 66.548843 4847.029785 78.542557 22400.898438 83.060791 10818.495117 84.081284 8849.145508 91.054939 21919.849609 92.548714 20755.1875 92.555183 14556.125977 105.070343 9656.536133 109.028641 13503.237305 119.085678 18774.337891 124.086746 20513.917969 127.039017 9465.75 132.093887 9125.385742 140.037506 183962.0 140.04631 3917.02832 144.112869 27305.710938 147.116714 384083.46875 147.133881 6771.679199 152.037323 11904.099609 162.128082 15103.294922 175.147751 74231.398438 218.189789 22026.724609 232.206879 12536.182617 244.100021 38647.207031 245.546722 4744.337402 258.115631 898945.875 260.236237 10812.629883 285.214813 63497.507812 287.230621 11759.462891 300.162537 173736.03125 300.187866 4341.849121 314.058899 11794.169922 314.080627 25418.613281 314.101898 77994.296875 314.117218 57723.714844 314.178009 11134247.0 314.238434 70086.492188 314.253876 87237.234375 314.27594 28740.484375 314.296967 13297.277344 331.219391 99893.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016345330 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Bourgeonal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-13(24-14(2)21)17(18(22)23)20-12-6-7-15-8-10-16(11-9-15)19(3,4)5/h8-11,13,17,20H,6-7,12H2,1-5H3,(H,22,23)/t13-,17+/m1/s1 INCHIAUX=FFCNWZSEHIKEDO-DYVFJYSZSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345330 SCANS=2303 56.05027 3340.823242 57.070808 80938.039062 57.07336 3172.172119 58.06588 10009.977539 62.270088 3242.595947 64.006157 3129.018799 69.047279 10845.224609 69.050636 3780.303955 70.065857 202956.90625 70.07151 5649.626465 72.081589 31624.449219 84.052513 7293.305176 85.028717 11272.983398 88.039597 15342.364258 88.0681 4353.581543 88.070717 8444.149414 88.076241 278976.3125 88.081993 4917.283203 91.05468 27750.011719 92.55352 23243.601562 96.275963 3387.296387 98.060463 354837.0 98.066254 6803.240723 98.069817 6018.33252 101.060173 42509.113281 102.055321 22006.244141 105.07019 11402.360352 116.070801 1154562.25 116.077827 18544.132812 116.087479 10075.456055 117.070068 23916.511719 118.064987 6951.422852 119.08567 34553.679688 130.086212 200057.96875 130.096024 8708.143555 131.085388 5042.389648 132.080719 27737.662109 132.093933 12667.599609 133.083969 12944.90625 136.111359 5660.262695 144.080673 780755.25 145.049545 139702.078125 145.084167 596337.375 146.096756 17946.806641 147.116653 626414.8125 159.117859 4068.972656 160.881104 3887.750244 161.132187 16820.523438 172.111893 7104.336426 173.119736 8209.637695 173.132599 20318.810547 174.111938 9606.19043 174.116394 8966.100586 174.127563 456997.90625 175.147949 142041.59375 176.143402 14475.296875 186.126907 8285.500977 187.148285 6861.078125 192.138 28851.777344 192.174561 30867.689453 193.179001 18969.462891 202.122604 42846.503906 202.159561 16363.098633 204.174561 137899.578125 205.177887 217058.171875 214.158646 15849.041016 220.11058 5475.416992 220.116364 5932.379395 220.13295 385869.625 230.190094 569555.8125 232.20575 84101.84375 238.144043 13650.866211 248.178162 3524.207764 248.2005 243022.78125 250.179459 10282.018555 255.682434 4403.985352 258.184937 188843.484375 274.18045 4240.252441 276.116394 12964.441406 276.134125 37443.816406 276.147369 49006.019531 276.170135 72439.3125 276.195496 4461079.5 276.259125 26173.265625 278.20993 4743.458008 280.154724 10586.731445 290.21109 204394.1875 294.178253 8503.391602 294.205963 510062.59375 318.20578 77662.5 336.085846 4619.827637 336.108795 6324.674316 336.130371 20671.015625 336.161407 213988.71875 336.217285 3164319.25 336.252441 642995.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345331 PEPMASS=336.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Bourgeonal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO4/c1-13(24-14(2)21)17(18(22)23)20-12-6-7-15-8-10-16(11-9-15)19(3,4)5/h8-11,13,17,20H,6-7,12H2,1-5H3,(H,22,23)/t13-,17+/m1/s1 INCHIAUX=FFCNWZSEHIKEDO-DYVFJYSZSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345331 SCANS=2304 51.024109 6985.454102 51.0429 7046.798828 51.287971 3380.050537 51.293892 7884.95166 52.049431 3436.641846 52.629471 6280.96875 52.85043 6343.920898 53.454819 3481.261719 57.06868 4226.166504 57.071072 12477.211914 58.066029 5979.601074 59.026199 3565.04834 59.5485 3821.697998 63.023849 7351.481445 70.065651 3768.156982 74.097214 8692.106445 75.171387 4191.472168 77.039688 7428.371094 79.009163 4211.691895 82.936142 4970.686523 84.061157 19902.134766 88.076027 7855.223633 89.039162 6408.125977 91.054993 15927.251953 92.058594 6365.776855 92.550018 7010.725586 98.060463 13236.082031 105.069832 5006.97168 115.054642 17794.34375 116.057541 13322.385742 116.070831 40153.097656 116.078682 5031.79834 117.058159 14279.994141 117.070061 49782.859375 118.065514 237273.890625 118.073593 35835.710938 119.060257 9494.130859 119.068687 126580.21875 130.086517 7444.42041 131.085648 17777.808594 132.080719 551645.875 132.088257 15560.46875 133.084167 320217.5 136.112427 37019.945312 137.114761 21351.429688 143.073151 37946.765625 143.251755 7949.922852 144.030884 15023.724609 144.035965 10477.945312 144.043701 17712.625 144.050201 38341.320312 144.057098 105253.648438 144.062408 94754.054688 144.080734 16206193.0 144.099625 84222.515625 144.104416 111069.726562 144.111206 36287.492188 144.118134 22084.318359 144.123993 12437.041016 145.034195 7743.236816 145.038818 6134.847168 145.046951 12551.001953 145.053116 31097.251953 145.060059 64332.878906 145.084122 12512062.0 145.102585 50560.84375 145.108139 91438.195312 145.114792 31263.080078 145.121582 16006.283203 145.127899 11879.773438 146.068756 10647.108398 147.116196 29593.494141 148.111588 53445.058594 148.120193 7451.415039 149.11615 38973.585938 156.065308 7323.487305 161.132706 82828.046875 162.135452 95369.335938 174.127457 10309.777344 175.148972 9098.873047 176.149933 5934.495605 187.148209 9783.810547 188.152054 12111.904297 192.174438 292359.0625 192.192383 8381.663086 193.177902 332307.71875 204.134842 21495.113281 204.144394 13804.264648 204.174576 2639183.75 204.214218 17118.857422 205.137802 23652.886719 205.146637 21356.712891 205.177887 3908294.25 218.188797 27820.359375 219.193298 50516.234375 220.132492 11579.18457 230.190872 16942.527344 276.195404 121803.65625 294.206573 47727.40625 318.20459 10904.814453 336.074554 7866.030273 336.164734 95679.835938 336.184479 41051.28125 336.250885 10336278.0 336.318054 48200.574219 336.335724 66438.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345332 PEPMASS=394.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C21H31NO6/c1-21(2,3)16-8-6-15(7-9-16)5-4-13-22-17(20(26)27)12-14-28-19(25)11-10-18(23)24/h6-9,17,22H,4-5,10-14H2,1-3H3,(H,23,24)(H,26,27)/t17-/m0/s1 INCHIAUX=WPBPGLYJZRAEGG-KRWDZBQOSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345332 SCANS=2305 53.615028 2098.003906 57.070469 11679.972656 60.044601 2545.322754 70.065849 35375.640625 88.039284 6581.641602 88.076286 12707.635742 91.054558 8272.415039 92.550468 2890.61377 98.060257 2846.510498 98.553848 4967.311035 101.023323 6436.284668 102.055107 5802.104004 111.009117 3407.261963 113.566101 2391.841064 117.069763 4670.152344 119.085228 8461.499023 147.116608 60541.753906 174.127396 10653.061523 175.147552 10963.456055 182.605545 3076.819336 192.138138 6463.839844 203.054367 6271.143555 220.132904 106292.882812 230.190063 203178.96875 238.144211 6858.09375 246.220169 7423.336426 247.224197 3739.547119 248.200592 54105.890625 276.195374 362091.0625 282.185852 3371.775635 294.205872 140707.3125 296.236145 4358.018555 309.718719 2588.890137 338.160339 6631.302246 338.245575 4683.709961 364.298737 6241.79834 365.302185 10361.612305 393.840454 62925.832031 394.221924 895367.5 394.337463 44148.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016345333 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C21H31NO6/c1-21(2,3)16-8-6-15(7-9-16)5-4-13-22-17(20(26)27)12-14-28-19(25)11-10-18(23)24/h6-9,17,22H,4-5,10-14H2,1-3H3,(H,23,24)(H,26,27)/t17-/m0/s1 INCHIAUX=WPBPGLYJZRAEGG-KRWDZBQOSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345333 SCANS=2306 51.382702 2295.649414 52.227009 2426.748779 57.070831 22279.103516 60.045021 3729.000977 66.137039 3101.212646 69.047501 2935.74585 70.065872 102425.4375 70.848679 2602.490967 74.060623 4392.664062 88.035637 2399.269775 88.039886 32968.785156 88.076233 39915.308594 89.059769 4567.136719 91.054741 26127.183594 92.548576 10795.458008 92.555138 8274.270508 96.069977 2508.939941 98.060364 4827.056152 98.553452 6017.029785 101.023804 22258.677734 102.055267 18437.734375 103.039093 5732.533203 106.157028 2932.018799 116.070511 5091.077637 117.069672 4447.823242 119.085648 23213.9375 120.065193 3683.42041 122.560623 3330.753906 132.080734 5675.617676 133.085007 6137.341797 144.080933 18522.123047 147.116653 150725.28125 147.128632 5585.86084 164.023651 3158.762939 173.13147 3948.560791 174.090927 20657.949219 174.127533 31434.529297 175.147949 42664.523438 192.10173 4413.390625 192.137665 26838.078125 192.174271 7036.720703 195.122223 8865.019531 203.055405 15455.232422 214.480591 3309.9021 220.132919 303623.65625 230.190079 637118.25 238.143372 23622.699219 239.037109 3521.902832 246.220642 4724.723633 248.163284 3952.356689 248.200592 191722.328125 249.137177 7157.143066 250.771194 2917.655273 252.482071 2952.633301 276.133728 6841.25293 276.195496 1052957.125 282.185669 3773.130859 286.724152 3368.957031 294.205994 405717.09375 338.158508 17902.421875 338.247589 4910.567383 348.217438 9676.208984 376.211914 6016.369141 393.841339 5352.878418 394.115509 19707.228516 394.136505 11422.322266 394.222076 2647938.75 394.307495 15456.363281 394.330231 20757.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016345334 PEPMASS=296.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccccc2)cc1 INCHI=InChI=1S/C21H29N/c1-21(2,3)20-13-11-19(12-14-20)10-7-16-22-17-15-18-8-5-4-6-9-18/h4-6,8-9,11-14,22H,7,10,15-17H2,1-3H3 INCHIAUX=PIXSNFLXVYAKPG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345334 SCANS=2307 57.07077 4408115.5 59.12669 605732.0625 60.853439 625502.0625 63.22472 659664.4375 66.315453 672307.875 66.860039 631287.3125 69.761993 629700.0 74.05751 2509208.25 77.039307 646373.4375 78.768173 628462.125 79.054901 1657192.5 88.374908 711295.1875 92.473671 652259.875 92.55352 2985118.25 103.054779 2246859.5 105.055748 1709640.5 105.07016 270772480.0 105.085182 1819641.5 117.070778 786773.625 119.085617 1339610.0 122.096588 1146833.125 132.093231 882564.6875 136.11145 1000628.4375 147.116547 24973340.0 147.128342 1061832.25 153.944977 844479.8125 175.148239 3770550.0 195.117157 783262.625 204.174606 1345697.5 240.174225 20570872.0 293.800964 1059951.75 296.167236 7450986.0 296.183075 5572466.5 296.236694 1015498560.0 296.292542 4975013.5 296.306458 7003839.0 296.325775 2453012.5 296.36496 1032920.6875 298.701752 1099922.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345335 PEPMASS=296.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccccc2)cc1 INCHI=InChI=1S/C21H29N/c1-21(2,3)20-13-11-19(12-14-20)10-7-16-22-17-15-18-8-5-4-6-9-18/h4-6,8-9,11-14,22H,7,10,15-17H2,1-3H3 INCHIAUX=PIXSNFLXVYAKPG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345335 SCANS=2308 54.066872 145530.671875 55.873901 143462.671875 56.292358 141578.640625 56.675869 143825.421875 56.9081 126054.273438 57.070599 567447.8125 74.058151 209368.09375 74.359009 137810.046875 76.983788 150876.296875 92.549347 583701.3125 105.055527 248667.65625 105.07019 37399356.0 145.100739 232550.125 147.116714 3304769.0 158.266403 161632.703125 175.148209 440752.28125 191.836182 179082.71875 195.116806 269841.75 240.174545 2218078.0 240.446976 178573.65625 296.167572 990993.1875 296.181824 711799.0625 296.236816 152692624.0 296.29248 850803.3125 296.30658 1095388.125 296.345123 260352.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016345336 PEPMASS=296.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccccc2)cc1 INCHI=InChI=1S/C21H29N/c1-21(2,3)20-13-11-19(12-14-20)10-7-16-22-17-15-18-8-5-4-6-9-18/h4-6,8-9,11-14,22H,7,10,15-17H2,1-3H3 INCHIAUX=PIXSNFLXVYAKPG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345336 SCANS=2309 50.015919 14737.84082 51.524948 16084.427734 54.599079 13772.431641 57.070839 91994.632812 74.057632 74499.453125 77.039337 20235.902344 77.39138 16090.574219 79.054916 64764.753906 91.054443 23446.042969 92.551018 109996.414062 103.054413 20052.1875 105.05574 44751.601562 105.070221 7210252.5 117.070427 33897.964844 119.085487 33423.992188 122.096069 34201.753906 126.650909 15727.989258 127.872498 17031.140625 145.101074 18134.414062 147.116684 613487.625 175.148438 116075.195312 190.649414 17744.503906 204.174881 36676.140625 240.174377 536135.5625 267.555817 18932.568359 293.796021 20672.957031 296.109192 30539.857422 296.147369 83593.375 296.167053 254290.1875 296.182892 171440.265625 296.236908 34451316.0 296.29248 185536.984375 296.306641 210882.0 296.327301 84318.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016345337 PEPMASS=296.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccccc2)cc1 INCHI=InChI=1S/C21H29N/c1-21(2,3)20-13-11-19(12-14-20)10-7-16-22-17-15-18-8-5-4-6-9-18/h4-6,8-9,11-14,22H,7,10,15-17H2,1-3H3 INCHIAUX=PIXSNFLXVYAKPG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345337 SCANS=2310 57.06863 13182.149414 57.07127 24152.443359 62.938499 9825.463867 63.11842 9455.306641 74.05764 86067.570312 74.224274 7562.103516 79.055298 17564.425781 90.977203 77503.601562 91.980331 27665.535156 92.550583 31036.013672 103.055412 15307.488281 103.079277 9167.780273 105.070198 2436926.75 122.096649 8870.076172 132.093964 21948.681641 145.100677 10911.892578 147.11644 191957.890625 158.964066 38244.222656 159.967056 39324.730469 175.148544 44156.683594 176.03447 13295.688477 179.997559 11152.775391 192.174271 12961.511719 195.117203 12938.197266 204.17421 23385.373047 227.955963 12566.583984 240.174606 260131.4375 293.772095 13207.626953 293.797729 34296.832031 296.108307 33825.691406 296.127869 54012.433594 296.146912 117316.320312 296.167175 311044.09375 296.182281 185680.25 296.236908 47202596.0 296.292358 280795.59375 296.306702 326947.625 296.326416 109954.0 296.368164 32904.433594 296.38382 33622.085938 298.705658 35013.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016345338 PEPMASS=351.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C23H30N2O/c1-23(2,3)19-8-6-17(7-9-19)5-4-13-24-14-12-18-16-25-22-11-10-20(26)15-21(18)22/h6-11,15-16,24-26H,4-5,12-14H2,1-3H3 INCHIAUX=CWMWJSFHCWOUCG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345338 SCANS=2311 67.66053 13046.547852 70.497871 16428.322266 76.750839 14998.423828 77.322807 16611.246094 77.423103 13177.780273 81.264664 16299.838867 87.809036 43514.863281 92.548172 23844.0625 92.553429 46558.519531 101.953644 19189.806641 105.070503 27267.912109 115.054749 75670.304688 117.057457 49621.070312 132.080658 288840.34375 133.052246 20401.558594 133.064636 45507.148438 134.050201 30848.396484 134.05983 448091.25 134.069901 15645.353516 136.112137 51713.785156 142.06546 37846.621094 143.072937 27435.261719 147.116699 42416.335938 148.075531 1300206.5 148.087692 38134.980469 148.111755 76707.453125 159.067474 50522.308594 159.094269 19460.28125 160.015045 37211.917969 160.039764 85119.632812 160.047623 248812.65625 160.053879 143499.328125 160.0755 36692096.0 160.097275 262204.03125 160.102905 267288.78125 160.111176 86158.164062 160.119232 58640.617188 160.127213 51163.886719 161.054428 19673.216797 161.064957 22295.544922 161.132675 117863.890625 192.174545 528097.375 204.134644 33285.105469 204.174469 5691608.5 204.214325 45365.890625 218.189896 111960.0625 223.625702 17561.015625 351.151733 108772.609375 351.172821 55150.964844 351.242432 15971372.0 351.331879 104834.828125 351.356659 37180.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016345339 PEPMASS=300.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCS(=O)(=O)O)cc1 INCHI=InChI=1S/C15H25NO3S/c1-15(2,3)14-8-6-13(7-9-14)5-4-10-16-11-12-20(17,18)19/h6-9,16H,4-5,10-12H2,1-3H3,(H,17,18,19) INCHIAUX=TZZGWTAMHACDSG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345339 SCANS=2312 53.81292 3554.687988 57.070782 146212.03125 57.07365 6211.770996 58.06601 23806.945312 58.068291 4127.789062 60.81284 3193.308594 67.176872 4155.64502 75.038948 10353.483398 83.896629 3816.077148 91.049118 8365.576172 91.054764 117791.625 91.059532 3405.466309 92.551399 30223.160156 95.060799 6152.102051 105.070152 15443.269531 108.01162 15327.765625 117.07019 7536.777344 119.085693 68330.960938 121.107063 3862.376709 126.021957 129495.992188 132.093262 8941.134766 133.101135 3747.719238 145.101669 4957.328613 147.11673 705933.6875 162.127823 14740.667969 165.921234 4091.874023 174.09079 6002.336914 175.14798 112146.734375 206.190781 5465.427734 218.189789 33147.246094 244.099945 1759923.75 244.151398 12210.248047 250.63063 4052.44751 277.585236 4028.353516 300.07132 9912.366211 300.091492 34139.113281 300.105804 26115.296875 300.162476 4593402.5 300.239899 379392.75 300.272125 8899.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345340 PEPMASS=300.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCS(=O)(=O)O)cc1 INCHI=InChI=1S/C15H25NO3S/c1-15(2,3)14-8-6-13(7-9-14)5-4-10-16-11-12-20(17,18)19/h6-9,16H,4-5,10-12H2,1-3H3,(H,17,18,19) INCHIAUX=TZZGWTAMHACDSG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345340 SCANS=2313 51.105019 1885.626587 51.338249 1818.135132 52.30653 1867.758911 57.070782 56308.105469 58.06599 69352.5 58.357262 2292.086426 67.996452 2056.739502 71.276123 2240.927979 75.039017 4017.950684 80.224617 2185.846191 89.059929 5552.450684 91.054718 53691.085938 92.54895 6991.913086 92.55497 3447.00293 95.060677 16495.869141 105.069977 7691.915039 108.011703 3281.056152 108.356682 2386.875 109.025223 2332.338135 119.07785 2723.667725 119.085663 26684.439453 123.256981 2688.03418 126.022057 60750.539062 132.093369 6341.677246 133.085739 3464.419678 140.143341 4275.01709 144.080856 3198.429688 146.136032 2922.761719 147.11673 292307.9375 147.126694 5625.963867 162.127518 3841.020508 164.070114 8878.533203 175.14801 42809.242188 189.788651 2659.011963 206.190033 18319.421875 218.190063 79110.476562 220.232788 2777.680664 240.711929 2902.467041 244.099945 684371.5 266.653687 2758.935547 283.176025 4469.316406 298.227051 7297.72168 300.071686 6822.710938 300.092285 13840.775391 300.106689 15024.420898 300.162598 1915595.5 300.242645 1249626.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345341 PEPMASS=317.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCS(=O)(=O)O)cc1 INCHI=InChI=1S/C15H25NO3S/c1-15(2,3)14-8-6-13(7-9-14)5-4-10-16-11-12-20(17,18)19/h6-9,16H,4-5,10-12H2,1-3H3,(H,17,18,19) INCHIAUX=TZZGWTAMHACDSG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345341 SCANS=2314 57.070831 69015.476562 57.073559 4816.468262 70.553711 2862.44458 75.038872 15405.949219 75.131233 2964.762695 91.054672 56435.199219 92.548737 7470.427246 92.554848 4954.804199 105.070312 5355.112305 108.011238 5630.817871 108.566483 2749.230713 114.102417 3030.718018 114.181381 2841.357178 117.070473 7065.279785 119.085732 32895.132812 124.08699 2725.079346 126.021988 78159.65625 126.274773 2917.603271 132.094376 8363.914062 144.080261 15243.324219 147.11673 363752.375 175.147888 85248.328125 218.190353 5866.04834 240.729675 3045.887207 244.09996 1325531.375 244.166473 5761.328613 260.111786 2956.828857 261.114716 11077.514648 300.011261 5670.973145 300.051178 7919.891602 300.071533 17567.248047 300.091461 52740.804688 300.106079 41756.667969 300.162445 7053806.0 300.219299 38938.703125 300.233398 50968.691406 300.253815 17438.568359 300.273407 7614.959961 300.293732 6206.523926 317.177979 74887.523438 317.235474 4537.583008 END IONS BEGIN IONS TITLE=CCMSLIB00016345342 PEPMASS=335.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H30N2/c1-23(2,3)20-12-10-18(11-13-20)7-6-15-24-16-14-19-17-25-22-9-5-4-8-21(19)22/h4-5,8-13,17,24-25H,6-7,14-16H2,1-3H3 INCHIAUX=CNUXWHALXODBKW-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345342 SCANS=2315 51.58054 55589.203125 54.79887 67079.773438 66.041801 52886.4375 69.999619 52224.675781 70.829109 64999.542969 72.791656 61143.613281 79.71331 60858.1875 83.810249 72279.0 92.552582 285085.9375 108.613739 57089.128906 117.058182 62315.132812 117.069656 131730.890625 118.065353 680663.6875 119.318092 57051.753906 132.080688 1918904.125 136.112457 98059.65625 143.073456 81122.828125 144.050354 132675.734375 144.057144 501242.46875 144.061829 390703.34375 144.080658 62744104.0 144.099472 368222.125 144.104172 416830.53125 144.117401 100190.390625 148.112 169584.890625 161.132355 367079.28125 181.490845 62741.976562 192.174484 1580996.375 204.134872 93376.90625 204.174454 17134194.0 218.189957 133367.84375 232.440506 75030.851562 296.256531 69475.328125 335.163574 225276.328125 335.183167 200884.21875 335.247467 37079960.0 335.330078 218910.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345343 PEPMASS=335.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C23H30N2/c1-23(2,3)20-12-10-18(11-13-20)7-6-15-24-16-14-19-17-25-22-9-5-4-8-21(19)22/h4-5,8-13,17,24-25H,6-7,14-16H2,1-3H3 INCHIAUX=CNUXWHALXODBKW-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345343 SCANS=2316 50.56974 2312.948242 51.042919 3358.882568 53.628399 2398.537109 54.361382 2471.987793 63.347092 2956.567139 83.810333 5425.700195 90.977173 46229.058594 92.551788 10369.21875 115.053467 5553.07373 115.694412 2666.967285 117.057617 3322.833008 117.070457 6546.883789 118.065277 57181.519531 128.475189 3196.164551 131.085907 5166.050781 132.08078 142383.265625 132.08876 2219.439941 136.111923 6604.120605 143.073303 10143.331055 144.050385 11278.288086 144.057068 32827.835938 144.061859 23872.033203 144.080734 4815389.5 144.099533 32099.359375 144.104218 38686.175781 144.110931 11292.425781 148.034058 20742.087891 148.112366 16541.117188 149.605026 3104.958496 158.963867 42587.996094 161.132294 23182.673828 192.174698 127707.898438 192.192505 3182.615723 194.859009 2895.195801 201.396973 3254.502686 204.123779 4603.427246 204.174561 1629871.75 204.206635 7936.013184 204.214294 13477.68457 206.039047 4220.10498 218.189423 18648.148438 221.325104 3292.436523 226.300735 3028.523682 226.95137 28129.445312 243.670044 3415.499512 299.351959 3125.020752 318.179443 4050.277588 318.222809 6665.754883 318.259827 6345.227051 335.163818 13845.84082 335.181091 12632.53125 335.24765 2714995.75 335.330811 19424.189453 336.159729 26050.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016345344 PEPMASS=312.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccc(O)cc2)cc1 INCHI=InChI=1S/C21H29NO/c1-21(2,3)19-10-6-17(7-11-19)5-4-15-22-16-14-18-8-12-20(23)13-9-18/h6-13,22-23H,4-5,14-16H2,1-3H3 INCHIAUX=XGFQROOXUXBAJV-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345344 SCANS=2317 57.06855 22010.998047 57.07077 131188.6875 77.039413 41406.253906 78.056343 94103.335938 91.054771 207124.359375 92.553177 132906.90625 93.070374 557213.4375 95.049568 56345.9375 103.054428 217590.875 104.053207 56109.503906 105.070839 31415.058594 106.048828 118645.101562 115.288918 23778.800781 119.08606 28169.710938 121.026077 33476.226562 121.036453 40447.003906 121.046593 197016.515625 121.050926 91977.328125 121.064911 27026712.0 121.08297 178580.234375 121.093109 40661.769531 121.099052 27829.802734 132.09462 24170.193359 134.096771 31595.318359 136.111969 1033701.375 144.860001 23175.648438 147.116531 520334.71875 160.657303 25440.519531 163.844391 21305.373047 175.14827 195736.21875 178.457291 25046.373047 192.138306 67994.898438 192.174545 8870943.0 220.264633 24998.240234 256.124084 25940.392578 256.169525 97203.21875 266.172913 190868.28125 294.223969 31652.488281 312.154602 157464.21875 312.174042 495633.0625 312.18988 505320.25 312.231628 39461572.0 312.290314 231073.71875 312.307098 258307.734375 312.372498 38202.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016345345 PEPMASS=312.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCc2ccc(O)cc2)cc1 INCHI=InChI=1S/C21H29NO/c1-21(2,3)19-10-6-17(7-11-19)5-4-15-22-16-14-18-8-12-20(23)13-9-18/h6-13,22-23H,4-5,14-16H2,1-3H3 INCHIAUX=XGFQROOXUXBAJV-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch2_P2_B2.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345345 SCANS=2318 57.070919 141368.984375 77.039383 66475.976562 78.056313 148803.875 91.05484 287429.84375 92.549393 118275.3125 93.070396 993708.125 95.049652 152889.875 103.054443 397890.375 105.044983 43309.695312 105.069969 62336.753906 117.070427 52827.890625 119.085892 81196.765625 121.03096 63596.226562 121.046631 328231.96875 121.050827 205437.46875 121.064934 44615624.0 121.083008 281043.46875 121.088516 115246.828125 121.103477 57297.503906 134.096344 139922.984375 136.103638 28689.515625 136.111969 1804518.75 145.102264 52548.40625 147.11673 709512.5 175.148163 339662.84375 192.174576 14794915.0 192.21109 94919.773438 256.169617 148216.484375 292.611023 39334.226562 294.22171 46473.75 309.585358 43612.398438 312.13446 147304.40625 312.156494 495448.96875 312.171631 427100.21875 312.231689 69757648.0 312.290314 364804.25 312.307098 459899.25 312.328705 194251.53125 312.35022 66924.039062 312.391663 60150.054688 314.915741 43957.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016345346 PEPMASS=162.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11) INCHIAUX=FIOHTMQGSFVHEZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345346 SCANS=2319 53.096882 70403.320312 70.06588 15744128.0 88.070793 165554.859375 88.076263 3737016.5 92.551552 249225.484375 112.78437 93355.96875 116.039261 137045.703125 116.053719 596591.4375 116.057617 491067.5625 116.070831 88354648.0 116.088043 476289.6875 116.097473 138994.203125 116.106934 112204.5625 162.061584 120670.367188 162.075912 5057703.0 162.090073 131680.203125 163.779175 72847.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016345347 PEPMASS=162.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-4,7H,1-2H3,(H,8,9)(H,10,11) INCHIAUX=FIOHTMQGSFVHEZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345347 SCANS=2320 50.080181 1748.585205 56.050381 8436.253906 57.053539 2132.876221 58.066219 7546.319336 60.081631 47728.714844 69.355049 1891.800659 70.065918 4576.342773 73.01133 15404.668945 82.065727 5433.962891 84.044991 286146.375 85.028938 26049.162109 85.042221 8295.547852 85.048286 122600.164062 86.990334 1880.078857 87.055847 28565.433594 89.042343 2515.339111 90.055603 4682.010254 92.554024 4473.372559 101.071518 4459.880859 102.03756 6344.433105 102.048393 3660.50415 102.055344 110906.875 102.07473 8628.244141 102.091698 53808.667969 103.032219 3823.387207 103.03933 162832.96875 103.046387 3851.530029 116.053093 81330.554688 116.070763 52380.28125 116.107307 3441.019287 116.134247 2382.551514 117.066872 3316.940918 117.074303 31401.533203 119.118156 33291.476562 120.770393 2056.790527 121.050049 2746.415039 125.128891 2120.21582 128.070648 26080.886719 144.065445 263847.25 144.101929 8824.345703 145.032013 14404.913086 145.068985 376884.125 145.094025 3682.608643 162.057678 62042.496094 162.07579 33333.925781 162.090256 9738.113281 162.097031 19455.564453 162.112274 1341531.625 162.148376 4737.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016345348 PEPMASS=247.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12) INCHIAUX=IMXSCCDUAFEIOE-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345348 SCANS=2321 54.204361 158334.40625 60.05648 11479144.0 61.784081 347296.375 62.096451 177811.625 62.354279 149524.453125 67.652603 164419.5 70.065826 5724000.0 71.049812 468633.9375 72.081512 1603577.75 85.651489 202972.34375 87.079559 2235575.25 92.548828 281606.96875 92.553871 383469.65625 96.081497 213838.921875 97.076576 1023858.9375 98.096893 7081787.5 98.102097 116980.835938 102.05558 234591.890625 108.222969 190270.46875 112.087143 5595881.0 113.071159 2590428.0 114.09156 1004776.125 114.102798 6583103.0 116.070862 3025093.5 123.900719 214940.765625 125.107513 262183.25 130.097473 30258828.0 130.118622 280569.40625 130.251007 190220.390625 131.128769 1051408.75 139.08696 268791.0625 141.10199 3865895.0 142.086166 62427120.0 142.109024 372636.5 144.101807 6465136.0 144.972656 202919.1875 157.144501 1498343.75 158.078873 278421.4375 158.0923 10953214.0 158.105652 292205.1875 159.100342 547092.125 160.108093 502736.03125 167.128357 348880.90625 174.111038 6590225.5 175.118774 19750410.0 175.134491 515195.09375 184.107864 812451.25 185.092255 3046037.75 185.139801 318838.53125 186.123627 498342.75 187.107391 1419279.875 188.091553 27232328.0 201.137268 964979.375 202.118744 552450.9375 203.150345 652182.5 205.118164 348308.03125 212.102234 536966.375 229.129166 3693682.0 230.113373 9810841.0 230.13208 182562.0625 247.08696 1300412.875 247.139786 183515152.0 247.180695 627858.5 247.193161 1264031.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345349 PEPMASS=269.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12) INCHIAUX=IMXSCCDUAFEIOE-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345349 SCANS=2322 52.35075 26363.199219 60.845379 25571.914062 70.065857 236184.703125 71.813988 32993.910156 75.980072 30402.429688 81.195007 33295.679688 82.037941 40989.566406 82.193314 33879.53125 88.385033 31442.888672 92.047409 55793.527344 92.553207 93674.335938 93.93045 31875.027344 101.153587 34151.175781 112.02916 48326.171875 112.03714 1301126.625 112.087112 875720.5625 114.102867 389818.5 116.07103 38080.136719 130.097015 48990.285156 134.068817 5648052.5 135.052963 86920.445312 136.036591 310857.1875 136.08429 79453.609375 137.06842 536161.125 137.104691 200509.015625 138.052429 565568.5 148.072464 45094.546875 152.079376 84657.023438 153.110672 98260.476562 153.7836 33664.980469 158.092438 224176.765625 162.063614 1923566.125 162.100616 40945.359375 163.047318 71155.867188 163.084152 48140.0625 164.067841 587001.9375 164.079102 28232.808594 165.362457 36302.054688 166.083725 149119.921875 170.042328 89191.859375 178.058517 77394.21875 178.082535 98430.148438 179.066757 41287.707031 179.09024 1440645.25 179.126251 722361.8125 180.057907 75827.601562 180.074081 1575847.0 182.090179 41495.75 190.095795 33844.328125 193.420273 29550.5 197.10083 1406520.5 205.105743 338644.0625 206.089828 99497.101562 207.122162 172959.953125 208.071854 33070.214844 209.089417 4031917.75 210.073395 3306258.25 223.116241 1747463.75 225.131561 52419.320312 227.09938 93191.289062 228.096725 43772.273438 233.083008 37485.871094 233.100555 1362475.625 234.061264 53509.160156 234.084549 1183141.125 251.056808 48969.167969 251.111099 8939676.0 252.095688 332680.40625 269.027954 34413.890625 269.121704 8535850.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345350 PEPMASS=247.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O4/c1-5(7(14)15)13-9(11)12-4-2-3-6(10)8(16)17/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13) INCHIAUX=AXMTZCNNIBYFKI-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345350 SCANS=2323 54.204361 158334.40625 60.05648 11479144.0 61.784081 347296.375 62.096451 177811.625 62.354279 149524.453125 67.652603 164419.5 70.065826 5724000.0 71.049812 468633.9375 72.081512 1603577.75 85.651489 202972.34375 87.079559 2235575.25 92.548828 281606.96875 92.553871 383469.65625 96.081497 213838.921875 97.076576 1023858.9375 98.096893 7081787.5 98.102097 116980.835938 102.05558 234591.890625 108.222969 190270.46875 112.087143 5595881.0 113.071159 2590428.0 114.09156 1004776.125 114.102798 6583103.0 116.070862 3025093.5 123.900719 214940.765625 125.107513 262183.25 130.097473 30258828.0 130.118622 280569.40625 130.251007 190220.390625 131.128769 1051408.75 139.08696 268791.0625 141.10199 3865895.0 142.086166 62427120.0 142.109024 372636.5 144.101807 6465136.0 144.972656 202919.1875 157.144501 1498343.75 158.078873 278421.4375 158.0923 10953214.0 158.105652 292205.1875 159.100342 547092.125 160.108093 502736.03125 167.128357 348880.90625 174.111038 6590225.5 175.118774 19750410.0 175.134491 515195.09375 184.107864 812451.25 185.092255 3046037.75 185.139801 318838.53125 186.123627 498342.75 187.107391 1419279.875 188.091553 27232328.0 201.137268 964979.375 202.118744 552450.9375 203.150345 652182.5 205.118164 348308.03125 212.102234 536966.375 229.129166 3693682.0 230.113373 9810841.0 230.13208 182562.0625 247.08696 1300412.875 247.139786 183515152.0 247.180695 627858.5 247.193161 1264031.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345351 PEPMASS=269.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N4O4/c1-5(7(14)15)13-9(11)12-4-2-3-6(10)8(16)17/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H3,11,12,13) INCHIAUX=AXMTZCNNIBYFKI-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345351 SCANS=2324 52.35075 26363.199219 60.845379 25571.914062 70.065857 236184.703125 71.813988 32993.910156 75.980072 30402.429688 81.195007 33295.679688 82.037941 40989.566406 82.193314 33879.53125 88.385033 31442.888672 92.047409 55793.527344 92.553207 93674.335938 93.93045 31875.027344 101.153587 34151.175781 112.02916 48326.171875 112.03714 1301126.625 112.087112 875720.5625 114.102867 389818.5 116.07103 38080.136719 130.097015 48990.285156 134.068817 5648052.5 135.052963 86920.445312 136.036591 310857.1875 136.08429 79453.609375 137.06842 536161.125 137.104691 200509.015625 138.052429 565568.5 148.072464 45094.546875 152.079376 84657.023438 153.110672 98260.476562 153.7836 33664.980469 158.092438 224176.765625 162.063614 1923566.125 162.100616 40945.359375 163.047318 71155.867188 163.084152 48140.0625 164.067841 587001.9375 164.079102 28232.808594 165.362457 36302.054688 166.083725 149119.921875 170.042328 89191.859375 178.058517 77394.21875 178.082535 98430.148438 179.066757 41287.707031 179.09024 1440645.25 179.126251 722361.8125 180.057907 75827.601562 180.074081 1575847.0 182.090179 41495.75 190.095795 33844.328125 193.420273 29550.5 197.10083 1406520.5 205.105743 338644.0625 206.089828 99497.101562 207.122162 172959.953125 208.071854 33070.214844 209.089417 4031917.75 210.073395 3306258.25 223.116241 1747463.75 225.131561 52419.320312 227.09938 93191.289062 228.096725 43772.273438 233.083008 37485.871094 233.100555 1362475.625 234.061264 53509.160156 234.084549 1183141.125 251.056808 48969.167969 251.111099 8939676.0 252.095688 332680.40625 269.027954 34413.890625 269.121704 8535850.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345352 PEPMASS=205.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H12N2O5/c1-3(6(11)12)9-4(7(13)14)2-5(8)10/h3-4,9H,2H2,1H3,(H2,8,10)(H,11,12)(H,13,14) INCHIAUX=VQTSKDXOEVLYAF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345352 SCANS=2325 55.019131 43675.460938 56.05019 84745.210938 56.330349 37301.265625 60.045101 183617.3125 62.260181 42396.433594 70.065903 384529.625 72.045151 119290.570312 73.029602 37228.421875 87.055962 391728.3125 88.039993 56239.140625 88.075768 47898.707031 90.055496 156973.078125 92.549133 89415.890625 92.554192 70955.632812 96.044838 168985.140625 98.060547 718818.625 100.039742 4881862.5 108.385773 44028.246094 113.063118 63268.417969 113.071228 2302186.75 114.055222 1761270.0 114.063187 93388.984375 115.086342 77414.453125 116.070892 877603.6875 117.185959 49519.375 117.47126 40080.148438 118.050171 1672352.25 131.081467 170341.1875 141.065567 149724.25 141.102264 114627.890625 142.049881 10163932.0 142.086136 264349.625 146.020645 144268.25 146.026062 109821.773438 146.044708 23286316.0 146.068665 132510.234375 158.359512 49308.308594 159.049026 238118.765625 159.07637 36021496.0 159.119583 76549.53125 160.060349 1568148.125 188.055222 1091129.0 188.068924 42736.421875 188.091354 134084.140625 205.081818 4786580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345353 PEPMASS=227.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H12N2O5/c1-3(6(11)12)9-4(7(13)14)2-5(8)10/h3-4,9H,2H2,1H3,(H2,8,10)(H,11,12)(H,13,14) INCHIAUX=VQTSKDXOEVLYAF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345353 SCANS=2326 56.542229 4797.929199 60.274689 4574.750488 88.956863 5040.378418 92.499573 5147.045898 92.552383 6591.118164 106.026443 5398.336426 109.03759 7575.327148 110.021461 52164.191406 112.030281 6054.698242 112.037308 83227.726562 120.989952 31149.574219 124.037086 64543.136719 127.017509 6301.684082 137.068695 41345.699219 138.01619 412055.4375 138.052505 987169.75 140.03067 6091.786133 146.902817 5475.573242 154.034698 12642.188477 155.042679 215686.71875 165.063446 67065.09375 168.026657 474684.0 181.058243 76083.101562 182.042145 66871.796875 183.7892 6694.778809 210.037125 229767.390625 210.057266 9098.966797 227.017029 19801.220703 227.026382 15718.110352 227.063629 3257520.75 227.110031 26375.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016345354 PEPMASS=206.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=ASROJPLUDOXWBL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345354 SCANS=2327 55.018871 30988.974609 58.23196 30775.095703 63.562599 32019.675781 70.029747 33240.585938 70.065826 559087.375 70.507561 33432.558594 70.511383 32364.134766 72.045029 99824.921875 88.034554 57977.042969 88.039841 727928.5625 88.076408 68205.523438 92.550873 60253.789062 96.044884 263056.28125 97.448387 39159.003906 99.008011 57128.695312 100.039688 3855449.25 103.159981 42383.347656 114.055183 10007785.0 114.071693 59891.761719 114.091042 46197.070312 116.070686 224223.84375 118.050056 701451.75 122.47139 40428.863281 124.040001 56910.320312 130.254883 33764.164062 132.065536 637321.3125 140.367584 37700.132812 142.049805 14569729.0 146.044647 10217096.0 146.068558 58902.496094 160.032547 301004.84375 160.038742 254800.203125 160.060287 51100848.0 160.087814 330983.25 160.096313 233975.546875 160.11969 64684.121094 188.054855 320516.3125 206.065781 4908178.5 206.189957 50623.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016345355 PEPMASS=206.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=ASROJPLUDOXWBL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345355 SCANS=2328 53.606911 20873.279297 59.40625 18211.494141 61.50248 19122.316406 70.06575 147592.015625 72.045029 60141.074219 79.423897 19815.818359 85.416992 24658.460938 88.03981 284698.625 92.552803 28685.933594 96.044983 128628.664062 100.039726 2111196.25 112.33313 22545.207031 114.055222 3683771.75 115.241043 24711.251953 116.070999 122790.664062 116.078056 24998.402344 118.042084 35905.714844 118.050072 508749.25 124.039398 30405.427734 125.37484 22486.970703 130.468872 28347.748047 132.065659 234913.34375 142.049866 5996182.0 146.044708 8337427.5 146.068436 54030.9375 160.0327 120559.195312 160.039032 100476.804688 160.060318 19584002.0 160.082016 125190.492188 160.08812 104407.640625 160.096298 82871.640625 188.055557 233416.0 206.065811 2095950.125 206.190338 66381.796875 217.706757 24507.291016 END IONS BEGIN IONS TITLE=CCMSLIB00016345356 PEPMASS=206.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=ASROJPLUDOXWBL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345356 SCANS=2329 55.055111 13474.183594 56.05035 135927.453125 57.070709 70179.203125 58.992439 8183.097168 60.857121 8569.983398 61.01149 263148.6875 61.014481 22047.542969 61.723148 8995.991211 70.065918 32736.484375 74.060654 23790.306641 74.428108 10769.820312 76.378693 8527.039062 77.260002 10700.189453 85.028877 23139.84375 86.097076 64428.917969 87.027008 68492.085938 89.042503 5235775.0 89.053772 35328.355469 90.03788 24419.183594 91.038422 86094.757812 91.054626 178399.65625 92.550537 30107.824219 101.005371 14827.433594 102.037712 24366.027344 102.055382 179129.453125 103.662643 10273.100586 104.05323 1582712.5 105.037201 24777.675781 105.710533 12415.318359 112.112343 379198.65625 112.118439 7630.337891 113.023376 55782.261719 114.055359 12657.485352 115.801514 11804.839844 117.070267 92479.921875 117.972153 10304.506836 120.080994 14797.352539 130.068436 68998.3125 130.086044 16867.267578 132.064011 27443.599609 133.031784 3184184.0 140.052689 21261.845703 144.084076 1629956.0 146.059784 108349.015625 146.096832 111646.46875 150.058273 1209267.875 158.063309 142229.765625 158.117477 233076.03125 160.05867 35102.4375 160.094147 25045.912109 160.11528 1700216.25 164.071091 23415.71875 165.112854 15471.99707 174.054321 50824.550781 178.071716 2692371.25 178.869141 10340.023438 188.055908 51790.613281 188.073318 31295.646484 188.16478 13122.99707 206.066772 1625871.875 206.103699 126083.765625 206.120514 3569679.25 206.174683 43600.261719 206.191696 15021.591797 214.848984 12333.737305 END IONS BEGIN IONS TITLE=CCMSLIB00016345357 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(12)13)9-5(8(14)15)2-3-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=NIHMKBDFJHUAQY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345357 SCANS=2330 55.01931 27268.103516 60.265419 14893.036133 82.065712 328338.90625 84.044998 1767198.875 85.028976 264528.1875 90.055603 213912.046875 90.696182 20349.330078 92.551109 37234.386719 94.460091 17984.789062 102.055321 132543.15625 103.039261 23691.550781 110.060364 725546.5625 128.070694 3645082.25 129.073776 44597.265625 130.04985 71961.367188 131.011826 19810.912109 131.033981 142332.015625 131.053253 86566.6875 146.081146 60146.824219 156.009644 22106.908203 156.038635 89158.070312 156.065384 16056380.0 156.092453 106211.328125 157.068924 372278.21875 174.044556 73003.5 174.075989 12028568.0 184.060501 77498.859375 202.070511 114666.929688 220.081375 3877305.25 220.098969 119372.046875 220.126038 21983.183594 220.205353 76189.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016345358 PEPMASS=220.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(12)13)9-5(8(14)15)2-3-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=NIHMKBDFJHUAQY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345358 SCANS=2331 55.01939 18006.482422 70.066307 12808.6875 82.065727 336628.5 84.045021 1356217.125 85.029007 274881.96875 90.05555 262859.5 92.550484 19888.980469 102.055443 139455.984375 103.039268 35529.800781 105.070183 8789.956055 110.060379 871103.5625 128.070694 4186634.5 128.090332 27970.921875 130.050034 44260.085938 131.033981 78794.0625 131.053497 25127.896484 133.149429 10309.930664 135.325104 10400.321289 138.054825 14733.875 146.081177 61963.710938 152.308853 9593.094727 156.038544 67834.867188 156.065414 10131044.0 156.092072 54331.175781 157.068893 138947.90625 157.105042 14992.866211 174.010925 16076.813477 174.016617 15017.679688 174.044342 107199.40625 174.076035 16079947.0 174.107925 98153.195312 174.125671 25827.767578 182.457092 10163.50293 184.060532 185622.6875 184.075684 21570.783203 202.071167 47643.746094 220.081421 3897682.0 220.128098 32342.619141 220.204895 78593.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016345359 PEPMASS=219.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,10H,2-3H2,1H3,(H2,9,11)(H,12,13)(H,14,15) INCHIAUX=ZIBRHSJPOBMBAR-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345359 SCANS=2332 50.924919 141726.3125 55.019081 166428.109375 56.436661 135543.09375 57.2257 192689.96875 60.005711 137265.4375 62.164989 162858.390625 65.658234 143642.421875 80.456993 172718.375 82.065758 1909996.25 84.039879 400144.375 84.045013 12366295.0 84.050247 164361.34375 84.68132 180263.09375 85.028961 1324620.25 86.387138 163832.875 90.055779 326920.625 92.549667 438351.0 92.554626 215831.984375 95.013351 253706.234375 95.439331 178509.375 102.055367 1708341.75 102.468971 151498.609375 110.060387 3496602.0 110.51783 190135.96875 112.039513 175124.59375 127.086777 1028838.125 128.06366 391136.78125 128.070663 18641178.0 130.030075 311321.875 130.049927 55692656.0 156.03862 1287070.25 156.065384 194312144.0 156.100357 518731.3125 173.061096 264048.90625 173.091995 43069396.0 174.075775 2428089.25 184.043777 237364.9375 184.060318 9733308.0 201.087845 186617.015625 202.052063 438753.28125 202.070847 7974019.0 219.097366 27303336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345360 PEPMASS=241.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,10H,2-3H2,1H3,(H2,9,11)(H,12,13)(H,14,15) INCHIAUX=ZIBRHSJPOBMBAR-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345360 SCANS=2333 55.550751 3470.08374 57.117119 3005.75708 58.466129 3159.874023 60.269081 5304.356445 62.061138 3225.998047 63.210381 3138.60791 66.3657 3000.023438 68.613747 3297.305664 74.01712 3453.480225 82.460876 4288.39502 92.553299 8314.668945 103.27697 3793.489014 106.026527 5900.056641 110.615349 3257.791748 112.037109 4659.912109 113.566689 3998.616211 124.03701 124408.21875 151.047729 99816.835938 151.084091 51387.964844 152.031784 180159.0625 152.041245 2952.251709 161.067474 4309.187012 164.215103 3388.206543 168.050781 15605.415039 169.043442 7680.73584 169.058197 197643.296875 177.063644 21123.619141 178.031509 6121.886719 178.047348 157602.59375 178.063461 5313.71875 179.078842 32250.611328 195.073944 61320.644531 196.057724 33650.539062 200.237091 5006.558105 205.043457 5224.908691 205.058228 252952.3125 206.042618 29783.917969 223.06868 731612.125 224.052689 1101073.625 229.22905 3941.740967 241.028107 14167.818359 241.038864 8378.144531 241.079163 2063386.5 241.119019 22933.431641 241.129852 11400.929688 241.17659 6356.255859 241.271973 4708.022461 242.063705 9081.956055 END IONS BEGIN IONS TITLE=CCMSLIB00016345361 PEPMASS=148.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C5H9NO4/c1-3(5(9)10)6-2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10) INCHIAUX=XYUPSBLFPTWJLC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345361 SCANS=2334 56.050369 1164943.25 57.058441 12607.852539 61.509838 4662.805664 74.054733 8723.595703 74.06076 731324.0 84.045013 20420.558594 84.081558 6488.600098 92.554764 12596.078125 102.02932 12733.908203 102.033417 16975.441406 102.037292 21831.714844 102.041328 89499.03125 102.044151 75582.570312 102.055367 12108997.0 102.066589 65147.449219 102.069443 88015.945312 102.073547 34394.238281 102.077454 10746.573242 102.085083 13712.780273 102.0914 21132.371094 102.189087 6510.788574 130.049194 11236.488281 130.086319 68380.945312 131.054001 7249.286133 131.08963 7187.910156 133.088669 9521.538086 137.302597 6915.436035 148.060303 623643.9375 148.096222 49942.277344 148.112442 20158.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016345362 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-11-6(3)9(14)15/h5-6,8,11H,4H2,1-3H3,(H,12,13)(H,14,15)(H,16,17)/t6?,8-/m0/s1 INCHIAUX=VBGVUTVIEGLNKQ-XDKWHASVSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345362 SCANS=2335 50.28038 156715.765625 50.54755 80787.445312 52.208549 91529.882812 53.604328 74132.867188 55.05513 121959.0625 56.047668 190006.515625 56.05035 3110878.0 56.052971 224401.625 64.109268 84473.710938 72.081528 7941594.0 72.085678 261658.421875 74.060783 4860920.5 84.081551 110717.546875 89.36602 102469.570312 89.452332 110870.617188 92.550568 312328.1875 92.555832 119653.039062 98.096901 1362613.875 102.055367 26261808.0 118.086472 22501604.0 144.102066 793653.0 155.117783 33468142.0 155.143692 151404.65625 168.494354 99241.375 183.112823 1164769.0 201.085114 467554.8125 201.123276 72425568.0 229.117859 211401.796875 247.128586 18866604.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345363 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-11-6(3)9(14)15/h5-6,8,11H,4H2,1-3H3,(H,12,13)(H,14,15)(H,16,17)/t6?,8-/m0/s1 INCHIAUX=VBGVUTVIEGLNKQ-XDKWHASVSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345363 SCANS=2336 50.812401 13173.12793 55.055279 19611.474609 56.050339 347496.53125 59.69175 13798.263672 68.464073 14202.929688 69.409737 13251.915039 72.077438 33919.886719 72.081528 881998.625 72.085648 23281.207031 74.02108 18286.908203 74.024658 68646.78125 74.054466 20742.398438 74.060783 610825.125 74.064796 33295.597656 79.480202 14645.852539 84.08165 26580.027344 88.719063 17035.855469 92.550797 52563.359375 98.096764 178437.453125 102.050247 54356.617188 102.055367 3092929.75 116.0709 588532.625 118.077591 40372.890625 118.086479 2577686.75 124.087059 2148316.75 132.080765 1225900.25 144.080811 133825.5625 144.101471 106912.789062 146.059937 466306.96875 148.086639 85003.546875 155.117783 3864660.0 155.127762 41480.433594 165.112808 58187.023438 170.059326 28918.488281 183.112793 132558.171875 188.053207 29893.523438 188.070526 1501130.75 188.085175 27092.546875 189.113312 55621.875 201.12323 7875061.0 201.139084 100186.765625 201.161514 68451.4375 206.139725 55707.996094 217.850815 15704.831055 247.126389 1615061.0 247.168091 55455.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016345364 PEPMASS=269.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-7(13)4-11-6(3)9(14)15/h5-6,8,11H,4H2,1-3H3,(H,12,13)(H,14,15)(H,16,17)/t6?,8-/m0/s1 INCHIAUX=VBGVUTVIEGLNKQ-XDKWHASVSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345364 SCANS=2337 51.086979 58100.363281 65.039551 59320.378906 67.27623 128422.3125 90.621193 64677.324219 92.548866 163279.046875 92.554863 106951.132812 98.021744 108557.304688 102.474831 75827.09375 115.096443 63249.726562 124.036957 1250053.875 137.681412 65046.441406 140.068146 2451380.25 170.012375 231747.9375 170.042252 34948208.0 185.596985 73180.539062 196.081467 150789.640625 197.089569 3771537.75 209.151718 72690.890625 223.104996 216528.328125 251.100082 92708.515625 257.619354 81650.078125 269.050201 330572.9375 269.063202 225381.453125 269.110474 48253964.0 269.170044 317626.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016345365 PEPMASS=228.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16) INCHIAUX=KEMGAOPOGGLPBQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345365 SCANS=2338 50.323391 25378.523438 54.288052 24701.435547 55.042961 26936.605469 56.050331 44926.960938 56.670601 30722.386719 61.846951 30094.902344 68.050217 48537.574219 69.467216 28168.15625 81.045609 55104.941406 82.053497 96257.054688 83.060966 619944.9375 83.26416 28828.990234 86.142189 33352.59375 90.977287 64564.003906 91.980957 38174.269531 92.548882 39236.480469 92.553818 66859.570312 95.060837 7631072.0 102.055252 78329.835938 109.063713 239460.6875 109.076477 46918.5625 110.071609 153436.546875 111.055527 400249.0625 121.076248 74372.898438 123.055611 51024.34375 136.086914 468476.1875 138.080399 193693.5 138.102493 27579012.0 138.119461 120425.203125 138.124771 195419.078125 139.050095 65181.285156 155.069077 190271.078125 156.076996 120691.195312 166.096619 39258.558594 182.058853 166414.296875 182.065643 104545.460938 182.092285 23088790.0 182.125381 149838.984375 184.107956 126928.132812 228.051056 100879.054688 228.097595 17486800.0 228.267654 43087.027344 232.20929 32438.486328 END IONS BEGIN IONS TITLE=CCMSLIB00016345366 PEPMASS=228.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16) INCHIAUX=KEMGAOPOGGLPBQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345366 SCANS=2339 51.677769 23459.210938 57.421669 24447.775391 82.053703 106009.265625 83.060944 369913.875 92.55027 48742.652344 94.065804 33105.140625 95.060837 4981741.0 101.649628 23549.154297 102.055389 51896.609375 109.063507 132734.734375 109.076599 31351.498047 110.071739 92977.054688 111.055687 307360.625 114.900658 27547.634766 119.960007 29168.03125 121.076553 61162.179688 123.054977 34103.589844 128.672974 25200.947266 136.086945 376246.375 138.080551 91589.664062 138.102493 18289400.0 138.119476 88769.640625 138.124603 127219.875 139.049408 49983.035156 146.04509 29154.0625 151.759995 28690.105469 155.068665 93246.101562 156.076401 61512.996094 182.048965 49457.207031 182.058746 98280.71875 182.066544 67785.671875 182.092285 16192326.0 182.125397 124598.882812 184.108032 46097.292969 228.097595 10725045.0 228.134018 59982.179688 228.143295 60425.058594 228.196396 39342.917969 228.268021 82835.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016345367 PEPMASS=250.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C9H13N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7,12H,2H2,1H3,(H,10,11)(H,13,14)(H,15,16) INCHIAUX=KEMGAOPOGGLPBQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345367 SCANS=2340 51.91943 11410.566406 54.827511 12707.980469 56.410309 12636.662109 59.47673 12469.442383 62.518871 25693.425781 62.835331 12202.742188 67.258949 13251.173828 92.551903 43410.265625 100.090469 15120.382812 110.020317 15880.545898 111.831039 14802.924805 112.037117 36700.328125 117.042488 21691.78125 124.036613 19509.345703 128.082581 12228.586914 132.053116 94163.25 133.037216 634322.25 134.068481 20506.603516 144.812607 13694.299805 160.084381 1052580.125 161.031494 31216.691406 162.040054 23615.869141 163.047607 79501.804688 166.762283 16087.979492 168.026443 238976.546875 177.050598 193481.203125 178.058487 1486772.25 178.074646 34720.390625 178.092545 89272.296875 180.875473 13484.210938 185.591965 16787.943359 188.0793 275187.78125 191.100311 16143.78418 199.133133 13800.512695 204.074188 1548540.125 204.124252 22017.892578 250.025574 69619.859375 250.079483 12348748.0 250.121841 65746.632812 250.136078 76285.578125 250.148438 135665.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016345368 PEPMASS=190.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C7H11NO3S/c1-4(6(9)10)8-5-2-3-12-7(5)11/h4-5,8H,2-3H2,1H3,(H,9,10)/t4?,5-/m0/s1 INCHIAUX=JNRAAJZFUORLDY-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345368 SCANS=2341 56.0504 2107764.0 56.212318 213440.515625 70.065788 2720075.75 73.011398 5744133.0 81.245003 279525.8125 82.065903 1284737.375 83.943047 334454.1875 90.055496 3882239.25 92.5485 576702.8125 92.554413 648811.375 99.026733 1738811.5 100.021858 1699541.0 101.006073 1232345.0 116.053093 193172512.0 116.070297 1568524.625 128.070679 12775321.0 144.017487 606445.75 144.024338 1622029.0 144.028915 1358336.125 144.047729 228701424.0 144.06662 1205520.625 144.071304 1761633.875 162.021881 654227.0 162.030228 1445706.875 162.035858 1294438.125 162.058197 212900176.0 162.080612 1292229.5 162.086304 1648799.25 162.102066 427596.8125 166.767258 349130.90625 172.042358 928376.375 183.132721 324749.40625 184.301727 388953.78125 190.053101 39476852.0 209.790451 315431.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016345369 PEPMASS=212.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C7H11NO3S/c1-4(6(9)10)8-5-2-3-12-7(5)11/h4-5,8H,2-3H2,1H3,(H,9,10)/t4?,5-/m0/s1 INCHIAUX=JNRAAJZFUORLDY-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345369 SCANS=2342 53.03949 10951.418945 53.04163 1884.97937 53.718048 1705.730103 58.492908 1633.368896 59.832779 1624.19812 61.417961 2181.332031 72.769997 1965.692627 81.034142 1307071.125 81.044167 9205.832031 83.060997 22961.595703 84.081551 2260.94043 89.775467 1727.697754 92.549171 3590.861084 92.554588 4052.360107 95.049721 3466.807861 95.06086 28371.560547 102.037621 4892.961914 110.071609 7626.895508 117.058502 20601.103516 118.054863 21963.710938 140.013794 2712.630615 150.093399 1718.249023 150.102463 80966.164062 150.114822 2653.921875 152.081833 7688.251465 152.117905 3703.205322 154.123657 1863.262085 164.892532 2142.44043 166.122665 6526.999512 166.158905 8790.598633 170.092224 4818.459473 180.076904 3310.883301 184.040253 3302.590576 184.090179 44288.359375 194.074615 54508.660156 194.092377 3534.177246 195.123535 2949.424805 212.034973 238724.140625 212.085007 155163.234375 212.101852 5373.173828 212.126434 19018.664062 212.162979 25695.027344 212.236923 17391.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016345370 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1 INCHIAUX=SGRBVWIYXFFROW-LOJRBXKRSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345370 SCANS=2343 52.65374 1765.271484 56.050671 3620.155762 58.06591 1972.988525 62.998661 1842.447632 67.610863 1605.081421 69.070557 25855.158203 70.065979 3262.686523 74.024307 4350.852051 76.400757 1941.873413 84.045242 11046.519531 84.081581 3681.319092 85.089233 10027.974609 86.097061 19823.914062 88.039909 8489.324219 89.042877 2099.307617 90.05558 43738.277344 92.550941 7922.099609 102.055359 17913.708984 110.38382 2088.272217 112.112373 427319.03125 116.034416 9286.867188 130.050125 26834.863281 130.068497 11087.80957 130.113541 3515.945801 130.122742 41413.914062 134.045013 14780.115234 134.080948 2304.833252 138.651489 2250.122803 144.080536 3178.450684 146.059891 3948.311523 148.060501 14887.09668 158.063797 16086.874023 158.090027 17655.208984 158.096558 13544.657227 158.117477 2503439.75 158.144577 13490.501953 158.152863 8411.719727 158.176178 3031.296143 162.050308 22206.773438 163.053497 47411.808594 169.792374 2615.91626 176.073761 6416.997559 188.07045 7785.681641 204.107269 5307.64502 204.122864 183643.0 204.17482 3421.752197 END IONS BEGIN IONS TITLE=CCMSLIB00016345371 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1 INCHIAUX=SGRBVWIYXFFROW-LOJRBXKRSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345371 SCANS=2344 51.833149 3720.436035 52.049992 3755.204834 52.86599 3954.233887 55.05521 10922.769531 56.050461 6363.477051 58.066101 10296.193359 59.050098 3868.622803 70.065872 58307.652344 71.073769 17668.757812 72.081497 36514.980469 73.011398 8302.821289 81.070427 11581.760742 84.081619 13484.499023 85.028687 6323.091309 87.081223 11728.329102 90.03022 3780.523438 92.54921 9944.082031 92.554153 8437.811523 98.096893 792392.9375 99.02668 6203.183594 100.021927 61767.320312 101.006058 6140.10498 102.055031 4333.22168 104.070801 6435.594238 111.630257 4607.757812 114.054947 10606.302734 116.053833 8537.368164 116.070732 18074.091797 116.107468 32848.703125 116.114227 5610.50293 120.196991 4053.283447 128.052643 5767.366211 130.068542 1598885.375 130.122726 31896.027344 131.040115 8381.132812 132.065582 5131.348145 142.086075 50904.089844 144.047958 28051.378906 144.07869 8975.411133 144.101852 1415331.375 158.036606 19845.390625 158.0634 3368769.0 158.084137 14862.189453 158.09079 20784.929688 158.117432 3923112.0 158.14447 25871.285156 158.15181 9143.574219 160.060379 12581.088867 162.0755 23711.152344 172.042252 33585.585938 173.128723 6967.541016 176.073883 479840.21875 204.068848 738575.1875 204.106796 20483.40625 204.122711 337575.25 204.154587 5589.566406 204.176697 11518.737305 204.195892 27219.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016345372 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1 INCHIAUX=SGRBVWIYXFFROW-LOJRBXKRSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345372 SCANS=2345 50.199409 4318.480957 53.357059 4978.526855 54.774311 4283.661621 55.042648 5951.541992 56.050621 13872.916016 65.079697 4485.310547 69.070633 89228.039062 70.066032 14476.288086 74.068748 4918.697266 84.081802 15962.362305 85.089249 35363.660156 86.097107 75094.5625 90.055496 160167.734375 92.549683 7729.881348 92.554482 7204.139648 102.055473 17813.011719 112.112381 1666314.75 130.068481 8775.702148 130.122696 156831.25 144.315659 6184.615234 157.163284 7829.373535 158.065674 16082.03418 158.082199 22535.460938 158.090256 55772.367188 158.096436 45622.0 158.117493 10039880.0 158.14476 68794.632812 158.152435 25504.642578 176.073685 8425.37793 204.122955 699010.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016345373 PEPMASS=226.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)/t5-,6?,7-/m0/s1 INCHIAUX=SGRBVWIYXFFROW-LOJRBXKRSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345373 SCANS=2346 58.359039 1486.407593 70.845192 1768.5979 75.784103 1740.08313 81.033981 6335.06543 82.411713 1592.467163 82.806908 1556.69165 84.960091 2342.45166 88.925758 1934.432861 92.55365 3479.214111 105.07003 9313.538086 111.044327 4481.628418 117.97963 8018.395508 122.071472 2620.718506 123.055252 1742.291504 136.086853 3837.026855 140.995834 1962.775269 143.996796 2165.328613 147.05542 7904.994629 154.08371 2647.732422 161.969406 14752.663086 162.007172 8040.249512 164.081497 20616.925781 165.065735 3608.88623 167.071472 2079.656738 179.97963 2333.540039 180.017563 2695.80249 180.077011 22389.388672 180.099503 13268.629883 180.149811 3835.42627 182.091858 9075.587891 184.984558 2907.230469 185.124191 1852.198608 226.044678 4288.817871 226.058334 2212.169678 226.084274 4418.839844 226.104752 107226.914062 226.122513 1900.796509 226.158264 11081.913086 226.216568 3075.315918 226.252716 21726.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016345374 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) INCHIAUX=XCYPSOHOIAZISD-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345374 SCANS=2347 54.782799 35763.851562 56.050468 50108.285156 69.662842 32900.949219 70.429817 30322.521484 79.131767 31155.919922 79.496292 31730.814453 80.182533 28420.082031 83.073143 33470.917969 84.071083 47420.261719 84.08139 12760800.0 85.065277 203502.625 86.096992 220744.78125 90.055473 100545.46875 92.55146 212756.40625 94.065521 38986.902344 95.04969 51905.480469 102.09182 127876.257812 110.096748 198880.359375 112.076103 170780.734375 112.112343 505031.59375 123.522591 33435.175781 128.070663 124398.367188 128.107132 302879.8125 130.086273 8007074.5 140.100082 32886.726562 146.104919 91605.882812 147.112762 64552.953125 155.105118 70571.007812 155.117767 1390980.75 156.075211 120193.28125 156.081512 73496.8125 156.101837 18070168.0 156.128326 143539.140625 173.128357 2178258.5 174.036636 34579.332031 174.11264 104356.476562 178.008667 95776.523438 183.112793 70785.515625 201.104736 49601.699219 201.123291 943009.125 201.141464 71142.429688 202.107208 5911249.5 219.089798 53321.050781 219.133698 10930987.0 219.177383 80999.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016345375 PEPMASS=241.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) INCHIAUX=XCYPSOHOIAZISD-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345375 SCANS=2348 50.743561 5365.469727 51.187931 5103.603027 53.030849 4934.60791 60.278229 6678.955078 64.641762 6086.351562 65.158157 5553.061035 68.983871 5664.947266 85.98513 5872.402832 90.977097 17521.708984 91.282097 6289.02002 92.550148 21094.152344 97.096153 5785.727539 97.629494 6044.962402 104.992393 22105.058594 110.550949 7685.1875 112.03701 57610.457031 112.086884 12319.113281 130.086533 6983.127441 139.044128 6063.844727 150.052872 33118.425781 151.083649 23810.966797 152.068024 147316.078125 162.088348 13526.822266 169.094559 664236.75 178.007538 7137.499512 178.067322 10145.572266 178.083618 409335.15625 178.134415 7385.406738 180.099106 6961.620605 195.110214 39070.863281 199.989548 10746.524414 223.082596 11345.472656 223.089096 5968.859375 223.104736 277878.9375 223.153824 7552.91748 224.088455 233192.046875 224.107361 13249.246094 241.064072 27045.931641 241.076172 19549.9375 241.115479 4309321.5 241.156616 23706.777344 241.166534 40481.648438 251.343826 7587.622559 END IONS BEGIN IONS TITLE=CCMSLIB00016345376 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) INCHIAUX=ZZYYVZYAZCMNPG-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345376 SCANS=2349 54.782799 35763.851562 56.050468 50108.285156 69.662842 32900.949219 70.429817 30322.521484 79.131767 31155.919922 79.496292 31730.814453 80.182533 28420.082031 83.073143 33470.917969 84.071083 47420.261719 84.08139 12760800.0 85.065277 203502.625 86.096992 220744.78125 90.055473 100545.46875 92.55146 212756.40625 94.065521 38986.902344 95.04969 51905.480469 102.09182 127876.257812 110.096748 198880.359375 112.076103 170780.734375 112.112343 505031.59375 123.522591 33435.175781 128.070663 124398.367188 128.107132 302879.8125 130.086273 8007074.5 140.100082 32886.726562 146.104919 91605.882812 147.112762 64552.953125 155.105118 70571.007812 155.117767 1390980.75 156.075211 120193.28125 156.081512 73496.8125 156.101837 18070168.0 156.128326 143539.140625 173.128357 2178258.5 174.036636 34579.332031 174.11264 104356.476562 178.008667 95776.523438 183.112793 70785.515625 201.104736 49601.699219 201.123291 943009.125 201.141464 71142.429688 202.107208 5911249.5 219.089798 53321.050781 219.133698 10930987.0 219.177383 80999.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016345377 PEPMASS=241.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) INCHIAUX=ZZYYVZYAZCMNPG-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345377 SCANS=2350 50.743561 5365.469727 51.187931 5103.603027 53.030849 4934.60791 60.278229 6678.955078 64.641762 6086.351562 65.158157 5553.061035 68.983871 5664.947266 85.98513 5872.402832 90.977097 17521.708984 91.282097 6289.02002 92.550148 21094.152344 97.096153 5785.727539 97.629494 6044.962402 104.992393 22105.058594 110.550949 7685.1875 112.03701 57610.457031 112.086884 12319.113281 130.086533 6983.127441 139.044128 6063.844727 150.052872 33118.425781 151.083649 23810.966797 152.068024 147316.078125 162.088348 13526.822266 169.094559 664236.75 178.007538 7137.499512 178.067322 10145.572266 178.083618 409335.15625 178.134415 7385.406738 180.099106 6961.620605 195.110214 39070.863281 199.989548 10746.524414 223.082596 11345.472656 223.089096 5968.859375 223.104736 277878.9375 223.153824 7552.91748 224.088455 233192.046875 224.107361 13249.246094 241.064072 27045.931641 241.076172 19549.9375 241.115479 4309321.5 241.156616 23706.777344 241.166534 40481.648438 251.343826 7587.622559 END IONS BEGIN IONS TITLE=CCMSLIB00016345378 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5?,6-/m0/s1 INCHIAUX=FBAHJDMPCMAQDG-GDVGLLTNSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345378 SCANS=2351 51.027431 156200.453125 52.636162 174974.28125 53.213772 171182.625 53.660809 169218.65625 54.03508 235684.53125 54.609718 159936.625 56.050251 1327890.0 59.04998 753092.9375 61.09647 191133.6875 66.266922 187579.09375 70.065666 1389081.375 73.011368 4726406.5 73.015251 339078.375 75.027046 4250955.0 82.065826 1013177.625 88.040001 789512.375 90.037773 4761023.5 90.055542 5042279.0 92.551933 630411.625 99.026627 659231.9375 100.021973 2463514.75 101.005562 304858.75 104.794739 210541.953125 114.055267 10961398.0 115.021606 348464.90625 116.030342 391324.28125 116.036346 362549.59375 116.053108 64543840.0 116.062103 541276.5625 116.070457 6961004.5 117.037163 970892.0625 118.032356 498556.25 128.070663 12783812.0 128.080475 409246.15625 132.047653 493077.21875 133.031708 707538.3125 142.086151 978562.4375 144.047745 20790690.0 144.059402 428373.34375 148.079086 2061991.25 158.063354 34247648.0 159.047195 784811.4375 162.00621 303248.71875 162.021942 566138.25 162.030167 1688530.5 162.035782 1340333.25 162.058212 233119280.0 162.080521 1438116.5 162.086441 1669699.875 162.094177 591295.5 172.042572 9255780.0 172.054474 145384.28125 176.042038 1418747.375 176.048355 1034469.625 176.073898 208087648.0 176.098495 1119613.0 176.105804 1470569.75 176.115143 532326.25 188.091263 263685.34375 190.053116 4334226.0 204.068893 3016923.25 222.0354 379936.125 222.041458 257600.8125 222.079239 74731384.0 222.123856 484671.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016345379 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13)/t5?,6-/m0/s1 INCHIAUX=FBAHJDMPCMAQDG-GDVGLLTNSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345379 SCANS=2352 50.43335 365281.625 51.559441 313766.78125 56.050411 1703743.625 59.050011 1370091.125 59.644241 307200.65625 60.47187 389472.0625 70.066116 1711103.625 71.73822 305400.625 73.011391 7836319.5 75.027031 5880471.0 82.06559 2027746.25 88.039757 791019.0 90.037788 7374547.5 90.055542 6138382.5 92.55323 590901.3125 99.026772 1539323.5 100.022034 3567795.5 105.070259 3315796.25 114.055237 13074029.0 115.021446 518382.90625 116.03054 543749.5625 116.053101 90614312.0 116.070396 8981929.0 117.036926 1059490.625 120.080879 3593810.75 128.060883 573305.3125 128.070648 21804228.0 128.080399 560366.6875 132.048233 453208.03125 133.031662 1283678.75 142.085983 1683504.25 144.036118 604270.8125 144.04776 22115566.0 144.917282 402689.90625 147.444077 383541.4375 148.079254 3058061.5 158.063354 43389572.0 159.047943 1008308.25 162.001816 370491.15625 162.022461 725105.8125 162.030182 1916381.125 162.03595 1837203.125 162.058212 266242064.0 162.080917 1247729.875 162.086288 2115238.25 166.086014 1314495.5 168.579025 347155.03125 172.042526 10073426.0 176.042374 1357025.0 176.073898 199740144.0 176.098297 696916.5 176.105865 1415525.625 176.143158 2734332.25 188.091309 425717.03125 190.052979 4137024.75 191.862915 378264.5 194.099854 2515043.75 204.068588 1673618.625 207.216599 422524.28125 222.079224 67914736.0 222.148285 3263696.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345380 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14) INCHIAUX=ZQKXJZFWRBQTIO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345380 SCANS=2353 53.304932 43085.667969 57.1077 39658.875 65.698433 37602.335938 66.703728 37967.054688 69.058052 46048.707031 70.065887 7383939.5 71.049782 58837.871094 72.58316 39226.195312 88.835587 46012.421875 89.810837 40771.605469 90.055473 62010.027344 92.548233 49872.847656 92.553497 191367.640625 94.816162 42362.558594 96.081306 147538.375 114.091438 523947.8125 116.064323 249521.71875 116.070824 18004882.0 141.093475 94577.6875 141.102127 7226481.5 142.077744 430226.96875 142.086212 23309426.0 142.109055 139871.53125 142.408142 47126.058594 146.060242 147119.375 159.112 128848.804688 169.097443 113472.773438 183.466827 49117.707031 187.0905 102546.445312 187.10762 2959987.5 187.125183 68599.765625 188.067551 102628.375 188.076447 184861.625 188.091568 9584887.0 205.118195 4583313.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345381 PEPMASS=227.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14) INCHIAUX=ZQKXJZFWRBQTIO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345381 SCANS=2354 56.028831 4360.814453 90.977242 116609.164062 103.651611 7024.79248 107.747498 6175.15625 110.021606 6215.98584 112.037247 117466.945312 112.044518 10727.481445 112.087502 11614.821289 116.070847 35635.457031 116.078087 5280.548828 124.087067 11164.103516 127.705078 5388.49707 135.053009 21132.236328 136.037292 9275.258789 137.060165 4080.563232 137.068497 257616.921875 137.079086 11209.291016 138.043808 7229.328613 138.052475 505109.09375 138.10228 12007.793945 147.089203 10169.222656 148.073685 9763.546875 149.817795 5600.510742 155.066589 13632.55957 155.078918 162778.21875 158.964111 17113.052734 164.068283 93013.289062 164.081467 11350.364258 181.094849 21528.367188 181.109253 9643.87207 205.384628 6355.656738 209.048523 19728.861328 209.089508 2927494.75 209.121246 9618.009766 209.13118 23292.316406 209.141205 11305.673828 210.073471 424430.0625 227.099869 1781813.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345382 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14) INCHIAUX=DEGCDQUOHKYOQM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345382 SCANS=2355 53.304932 43085.667969 57.1077 39658.875 65.698433 37602.335938 66.703728 37967.054688 69.058052 46048.707031 70.065887 7383939.5 71.049782 58837.871094 72.58316 39226.195312 88.835587 46012.421875 89.810837 40771.605469 90.055473 62010.027344 92.548233 49872.847656 92.553497 191367.640625 94.816162 42362.558594 96.081306 147538.375 114.091438 523947.8125 116.064323 249521.71875 116.070824 18004882.0 141.093475 94577.6875 141.102127 7226481.5 142.077744 430226.96875 142.086212 23309426.0 142.109055 139871.53125 142.408142 47126.058594 146.060242 147119.375 159.112 128848.804688 169.097443 113472.773438 183.466827 49117.707031 187.0905 102546.445312 187.10762 2959987.5 187.125183 68599.765625 188.067551 102628.375 188.076447 184861.625 188.091568 9584887.0 205.118195 4583313.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345383 PEPMASS=227.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-6,10H,2-4,9H2,1H3,(H,11,12)(H,13,14) INCHIAUX=DEGCDQUOHKYOQM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345383 SCANS=2356 56.028831 4360.814453 90.977242 116609.164062 103.651611 7024.79248 107.747498 6175.15625 110.021606 6215.98584 112.037247 117466.945312 112.044518 10727.481445 112.087502 11614.821289 116.070847 35635.457031 116.078087 5280.548828 124.087067 11164.103516 127.705078 5388.49707 135.053009 21132.236328 136.037292 9275.258789 137.060165 4080.563232 137.068497 257616.921875 137.079086 11209.291016 138.043808 7229.328613 138.052475 505109.09375 138.10228 12007.793945 147.089203 10169.222656 148.073685 9763.546875 149.817795 5600.510742 155.066589 13632.55957 155.078918 162778.21875 158.964111 17113.052734 164.068283 93013.289062 164.081467 11350.364258 181.094849 21528.367188 181.109253 9643.87207 205.384628 6355.656738 209.048523 19728.861328 209.089508 2927494.75 209.121246 9618.009766 209.13118 23292.316406 209.141205 11305.673828 210.073471 424430.0625 227.099869 1781813.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345384 SCANS=2357 60.409389 15239.963867 67.483994 14077.604492 70.360512 13035.435547 72.613113 15317.658203 74.357803 13487.486328 80.233742 15903.501953 88.656898 13699.580078 91.055817 15470.499023 92.552681 19366.455078 103.054199 32727.609375 104.023117 14916.955078 105.069946 28546.316406 107.049561 27120.464844 117.266457 16653.314453 118.065018 15301.104492 119.072998 104517.625 120.081039 102232.320312 129.069702 23885.357422 131.04895 53100.625 145.796051 15306.097656 146.096329 1454416.5 149.059448 27327.929688 164.106979 88817.195312 192.101715 4106134.75 192.137207 27631.445312 194.251022 24064.369141 238.10701 502934.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345385 SCANS=2358 59.765301 1652.530396 62.617069 2014.926514 71.394814 1946.824585 71.801788 1955.088745 90.055557 3670.773926 91.055122 4804.871582 92.549553 2854.029297 92.55442 3925.788574 99.330803 2151.01001 100.039597 12282.575195 103.054619 13029.626953 105.069923 10812.691406 107.025414 2019.680054 107.049461 15611.600586 117.069778 2473.15918 118.050507 3404.166504 118.065491 6982.229492 119.073158 33720.988281 120.080933 51396.234375 121.065033 7126.616699 128.061905 4610.039062 128.070709 46080.53125 129.069962 8275.402344 131.049225 32102.527344 131.085388 2831.484375 132.047195 4292.305664 146.044662 44301.421875 146.096344 702665.6875 149.026581 18505.839844 149.059372 7895.857422 152.193207 2211.206299 164.106827 34419.617188 174.076141 9249.613281 174.090164 3044.467285 192.071869 21053.105469 192.101746 1801699.625 192.131088 8485.933594 192.13829 15107.033203 192.158646 2997.988037 208.271118 2562.095703 221.133041 4853.373535 235.23967 2401.177246 237.596741 2202.374512 238.073608 22526.195312 238.107193 221348.703125 238.144531 9439.972656 238.161636 2495.975586 END IONS BEGIN IONS TITLE=CCMSLIB00016345386 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345386 SCANS=2359 55.927582 1898.961182 64.769569 1977.176392 79.054764 2460.322754 91.055077 5637.299316 92.55368 7066.536621 103.054649 17980.476562 105.07019 21230.212891 107.0494 17872.857422 117.057426 3131.797852 118.065567 10598.598633 119.073174 50768.898438 120.081047 56307.511719 121.064957 3987.583496 128.68457 2540.165771 129.069901 8492.913086 131.049179 34255.25 131.085739 3682.870117 144.081512 2633.857422 146.096313 824081.0625 146.119354 3298.848145 147.063812 3221.660156 149.059586 9658.839844 164.106827 46899.632812 176.066101 5514.696289 191.149414 2043.380493 191.972015 6086.216797 192.055038 5217.423828 192.065369 15463.574219 192.07309 9176.567383 192.101715 1994019.5 192.130951 9708.151367 192.137833 14964.02832 192.148422 4529.187988 196.017212 3699.552002 197.021637 7414.163086 214.987946 2838.399902 221.133408 4296.370605 227.447876 2512.039551 238.107056 229461.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016345387 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345387 SCANS=2360 54.610161 7701.281738 60.27689 7438.804688 62.305248 7781.330078 62.622559 8820.494141 77.039627 10829.091797 79.055107 13666.087891 88.736511 8994.898438 90.055473 38686.96875 91.055061 38370.207031 92.548988 15380.794922 92.554077 19674.957031 103.054642 109050.554688 105.070084 69463.867188 107.04953 86393.15625 116.935226 9904.277344 118.065498 58603.402344 119.073174 297408.875 119.079964 7068.147949 120.081017 379626.375 121.06501 27031.822266 129.069977 48611.6875 131.049088 212616.5625 131.08519 14124.893555 146.044968 19612.443359 146.072083 39093.246094 146.077896 18845.9375 146.096344 5112468.0 146.120132 38897.304688 149.059647 87297.242188 153.454025 10919.543945 164.106934 272934.6875 179.091599 12898.337891 192.055008 26975.744141 192.065552 98748.4375 192.07283 79106.882812 192.101761 14042882.0 192.130829 81630.46875 192.138107 103958.273438 192.148132 33688.0625 197.100189 10729.15332 238.107132 1673995.75 247.844391 11450.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016345388 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345388 SCANS=2361 50.02684 1614.39917 52.941681 1492.491577 62.315102 1771.136719 77.276604 2109.174072 78.630363 1872.500366 81.034058 2530.471436 84.376007 1900.374023 86.307243 1878.938843 87.50032 1800.029663 87.65274 1837.900635 89.042603 3036.926025 92.55101 3380.600342 112.036987 6187.599609 114.102737 3450.609619 123.881653 1872.944336 131.368439 2151.112793 132.080582 3914.912842 138.053055 1940.43335 141.215027 2004.044678 159.050125 2826.328369 170.09407 2145.606689 179.090744 3990.940918 188.068741 10107.637695 194.310867 2131.36377 197.100998 7576.248535 207.13649 2145.008545 214.08374 32687.476562 214.133987 9676.959961 219.082825 8483.124023 231.186111 2016.63501 260.089111 575085.0 260.134888 7204.976074 260.164948 3338.979004 260.179901 4612.956055 260.204559 3759.58667 260.238922 6693.73877 END IONS BEGIN IONS TITLE=CCMSLIB00016345389 PEPMASS=188.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13) INCHIAUX=AXZGHPKOQKIIBM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345389 SCANS=2362 53.356541 125388.109375 57.218399 120502.28125 68.631157 148491.9375 69.058273 401421.84375 70.06588 1996015.625 77.742462 146958.453125 91.911827 151793.71875 92.551773 334902.28125 96.081444 675294.9375 97.088928 219589.765625 114.083504 284353.875 114.09166 7744679.5 142.063095 1675443.25 142.068207 1222592.375 142.086273 251134256.0 142.104675 1556838.75 142.109329 1788777.75 142.116135 597828.9375 142.129105 323324.96875 188.056763 465220.28125 188.09166 78527008.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345390 PEPMASS=188.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13) INCHIAUX=AXZGHPKOQKIIBM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345390 SCANS=2363 54.034901 143296.75 62.86771 123534.382812 63.16943 136523.734375 66.832123 112395.992188 68.050598 169764.078125 69.058418 387561.125 70.065804 2178012.25 70.069122 207429.890625 71.049881 448764.15625 92.549637 366067.28125 92.555023 179682.46875 96.081291 1557819.25 97.089111 265007.03125 114.091599 11988151.0 114.099831 221384.828125 123.122391 139371.609375 138.754074 142583.328125 142.04245 349790.0625 142.056335 812793.4375 142.063034 2155358.75 142.068146 1713289.25 142.086197 346724352.0 142.10463 2109811.75 142.109344 2611110.5 142.11586 752021.8125 142.122971 486932.53125 171.410858 169098.046875 188.056915 596804.75 188.091583 103021256.0 188.118698 488608.0625 188.126999 729999.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345391 PEPMASS=210.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13) INCHIAUX=AXZGHPKOQKIIBM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345391 SCANS=2364 52.518169 3062.940674 60.085911 1637.656738 61.90099 1561.552124 66.090027 1866.816895 67.201118 1552.230957 81.033958 2423.824951 92.550293 5889.068848 92.555489 1838.421753 95.049553 2296.613525 98.097473 2299.633789 120.078522 7895.586914 121.064934 6376.654785 123.044182 10112.15332 132.183289 1829.121826 136.036987 9202.90625 138.052444 34160.917969 146.030243 3435.395264 147.044022 7677.897949 148.072952 3887.489258 164.039825 2242.900879 164.068039 199560.90625 164.106613 20587.386719 164.118668 4591.180176 165.054581 21787.083984 166.049362 2229.821533 166.083679 2436.383545 178.100204 1826.538452 210.032257 6817.536133 210.073502 1055242.25 210.113678 26477.431641 210.12793 1977.248413 210.148621 3748.528809 210.221497 15348.024414 219.791153 2374.439209 END IONS BEGIN IONS TITLE=CCMSLIB00016345392 PEPMASS=210.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h5-6H,2-4H2,1H3,(H,10,11)(H,12,13) INCHIAUX=AXZGHPKOQKIIBM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345392 SCANS=2365 72.199966 1739.882324 73.061661 1661.094482 79.098259 1760.281006 82.364883 1720.710693 84.307114 1627.821533 92.55024 6592.999512 92.555252 2063.483643 119.049118 2780.650146 121.064529 5155.019531 123.04406 7061.682129 136.037094 3908.555908 138.052444 13717.866211 142.04953 2946.637207 147.043793 7240.384277 151.037979 2655.23291 164.054108 3695.70166 164.068039 88150.773438 164.106644 18111.410156 165.054428 19240.441406 192.102417 2244.894775 208.123535 2352.511475 210.073502 555598.75 210.111298 34581.164062 210.129486 2747.587891 210.146667 2170.60498 210.200027 3058.791016 210.221695 10969.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016345393 PEPMASS=178.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO5/c1-3(5(9)10)7-4(2-8)6(11)12/h3-4,7-8H,2H2,1H3,(H,9,10)(H,11,12) INCHIAUX=NSPULEIVQNVJMC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345393 SCANS=2366 55.78933 15264.391602 58.06599 413053.15625 60.0452 151360.671875 70.065948 47626.496094 84.04496 22669.572266 86.060654 2685328.0 88.039879 2000276.125 92.552399 39259.820312 102.055367 56660.425781 104.070953 516058.875 114.048813 18217.773438 114.055252 1070442.25 130.086151 19857.9375 132.027237 32291.628906 132.0448 170479.875 132.049072 101824.390625 132.065582 21218134.0 132.085907 121452.929688 132.10968 26232.341797 133.031784 117833.617188 142.050369 37293.203125 160.060364 899809.0625 178.070908 2190936.5 178.088211 75295.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016345394 PEPMASS=178.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO5/c1-3(5(9)10)7-4(2-8)6(11)12/h3-4,7-8H,2H2,1H3,(H,9,10)(H,11,12) INCHIAUX=NSPULEIVQNVJMC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345394 SCANS=2367 51.265789 2322.569824 52.377682 2443.931885 53.5965 2676.024414 55.763569 2559.991455 58.06601 68189.671875 60.045189 22183.486328 60.199791 2640.076416 68.050247 3831.670166 69.05806 3060.924805 70.029266 3621.950195 70.065918 7679.713867 78.53157 3347.945312 81.034264 9519.842773 84.081512 14948.819336 86.060654 503284.0 88.035629 3780.720459 88.039886 280226.0 88.047836 4181.82666 89.042473 3946.123047 91.054573 5764.287598 92.55146 9288.792969 102.055603 17456.648438 104.070953 81631.320312 104.603722 3249.217773 105.07032 5960.071289 114.047333 2487.40918 114.055199 140373.015625 114.063217 6328.304199 120.081123 5889.062988 130.086136 27537.851562 131.335876 4321.776367 132.026016 3378.502686 132.033478 7372.739746 132.044998 25159.201172 132.049347 16580.722656 132.065567 3348563.75 132.082718 56482.199219 132.800201 3629.447021 133.031784 187505.359375 146.041946 3498.035645 160.060318 114811.523438 160.07402 2722.562256 178.05838 4377.605957 178.070969 303206.46875 178.089279 97255.414062 178.103897 3547.258301 178.122421 6715.413086 178.159332 9739.995117 END IONS BEGIN IONS TITLE=CCMSLIB00016345395 PEPMASS=192.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-3(6(10)11)8-5(4(2)9)7(12)13/h3-5,8-9H,1-2H3,(H,10,11)(H,12,13) INCHIAUX=BFNAFDVMLBNEPY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345395 SCANS=2368 52.28643 5265.422363 55.418152 5746.34668 56.050362 73795.289062 57.058201 8770.624023 58.048031 7037.456543 58.348011 4996.135254 61.11512 7156.304688 62.152988 5679.82959 70.566658 5803.175293 72.081596 13240.791016 74.060753 54984.933594 82.06575 165834.296875 84.044991 23028.552734 84.081589 41437.476562 85.642738 6741.228516 85.749931 6367.081055 91.054802 23931.337891 92.552422 18632.03125 100.039932 19730.697266 100.076149 2243805.25 102.055367 917480.625 106.383453 6208.391113 118.086678 46496.976562 122.551826 8677.029297 128.019257 44027.8125 128.070694 726932.0625 130.050034 15462.745117 134.096649 10066.337891 146.029602 27264.123047 146.043427 7691.90625 146.056976 38634.640625 146.061798 21857.521484 146.081131 5387853.5 146.099854 40672.0 146.105057 36713.84375 156.065399 280539.78125 164.106781 13571.947266 174.07605 583776.5 174.088211 9702.904297 192.086563 797357.25 192.099945 23240.072266 192.116211 9775.587891 192.174881 20163.279297 204.251587 7095.685059 END IONS BEGIN IONS TITLE=CCMSLIB00016345396 PEPMASS=214.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-3(6(10)11)8-5(4(2)9)7(12)13/h3-5,8-9H,1-2H3,(H,10,11)(H,12,13) INCHIAUX=BFNAFDVMLBNEPY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345396 SCANS=2369 57.07069 2038.602661 70.065758 7889.420898 72.880836 1812.215088 75.639473 1879.391602 81.034019 7611.000488 92.552299 3704.432129 111.044296 4479.675293 116.07077 13717.765625 124.036949 3352.367188 142.047409 6084.879395 143.874924 1843.994629 149.267532 1865.59082 152.06813 5163.930176 168.063095 23011.634766 168.174469 12936.583008 170.02771 3109.897949 170.042282 65551.789062 196.057968 56543.875 214.068405 539899.1875 214.123932 2427.229248 214.160294 1676.597656 214.17955 46146.980469 214.196503 6722.695801 214.216583 13541.732422 214.252533 76509.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345397 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=VKTZKXDXBYTJPY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345397 SCANS=2370 50.98711 1835.905273 60.771221 1838.896118 65.43663 1959.830444 70.065857 5829.182617 71.049896 2667.188232 71.638107 2079.505371 76.894913 1966.8302 91.199097 1968.411255 92.549744 2462.729004 96.081093 5017.344727 97.782242 2544.18335 98.09687 7870.979492 99.537758 2148.761719 100.039772 5616.105469 102.690407 2286.321289 114.091713 25298.789062 118.065308 6784.866211 125.893547 2268.331055 127.238121 2154.314209 130.065598 3095.22583 132.072189 2805.87793 132.080963 34534.824219 140.689774 2369.873291 142.086212 1144452.625 142.109131 7888.719238 144.08049 18583.6875 146.043732 2843.686035 146.047043 3808.641602 146.059982 118384.820312 146.096512 19375.537109 158.083832 5213.540039 160.096741 2856.096436 167.118561 4747.551758 170.059982 6937.868164 188.055908 7927.406738 188.070938 271011.125 188.091782 637306.125 213.123199 46493.253906 231.112762 22488.378906 231.134598 7009.454102 259.129242 24070.048828 277.117615 10301.59668 277.139954 195792.609375 277.163788 8672.916992 277.271912 4412.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016345398 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=VKTZKXDXBYTJPY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345398 SCANS=2371 57.936199 8135.934082 61.723969 7603.012207 73.270012 9103.724609 91.055 10855.978516 92.551003 24581.232422 100.039589 53127.757812 112.059242 7827.665527 113.056267 9678.725586 115.054962 12731.550781 117.070168 15802.193359 118.050133 22606.083984 118.065224 219436.296875 130.065338 55578.210938 132.080811 1056399.625 142.065598 41099.402344 142.086288 94095.421875 143.07309 36181.417969 144.04422 26553.349609 144.068878 16448.863281 144.080734 603443.9375 144.092422 20301.054688 146.028458 10740.360352 146.035294 16036.222656 146.04599 120983.765625 146.059937 3330191.0 146.08371 19523.429688 146.095932 14064.599609 146.772614 9343.411133 158.083664 249277.84375 158.09639 90365.914062 160.075058 47132.367188 168.080551 28159.316406 170.046738 5167.135254 170.059814 223017.484375 185.106888 54547.785156 188.025055 16980.453125 188.035294 58783.640625 188.042068 34999.644531 188.07048 8238366.5 188.097794 37906.0625 188.105865 56193.527344 188.11554 22118.087891 188.136551 15781.628906 214.086014 49895.171875 231.11261 809657.5625 231.131668 13760.249023 263.441528 9700.189453 277.117676 458288.03125 277.162781 12448.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016345399 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=VKTZKXDXBYTJPY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:2752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345399 SCANS=2372 56.745171 2083.160645 60.176311 1970.439453 70.066032 7475.223145 71.049744 3661.922852 91.75354 2285.669434 92.550346 5517.126953 96.080917 5851.637695 98.096489 6875.236328 100.039352 2936.898193 114.091667 37609.058594 118.065117 7717.482422 130.064972 3687.900879 132.080856 43936.773438 142.063217 8040.333496 142.067841 7359.172852 142.086258 1461064.875 142.109055 10856.360352 144.080765 27039.623047 144.100479 2560.286621 146.045227 6221.270996 146.060013 146957.0 146.09613 17027.929688 146.671188 2263.609375 150.073456 2406.927979 158.083481 8979.279297 158.09584 4677.770508 170.059738 6981.987305 188.057159 8889.388672 188.070862 337037.78125 188.091721 822071.3125 213.123291 53613.695312 231.112747 32769.871094 231.134415 9069.929688 259.128906 30480.748047 277.139893 248003.09375 277.271942 7592.356934 END IONS BEGIN IONS TITLE=CCMSLIB00016345400 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=VKTZKXDXBYTJPY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345400 SCANS=2373 54.091511 1982.012207 74.774223 3534.39624 75.156349 2258.448975 80.047623 2888.549072 89.336777 2226.018799 91.567833 2250.153564 93.893951 2006.077148 96.006081 6979.959473 100.762001 2317.480713 106.026703 5131.074219 112.037514 11655.698242 124.037117 36102.042969 156.100555 2335.82373 164.118362 3183.948242 167.133698 2575.423828 168.026718 272395.46875 181.074066 2790.431885 182.057602 156596.828125 182.081268 2967.678467 188.070526 4151.311035 197.633209 2211.096924 205.14473 2294.435059 209.105988 10691.830078 210.052475 173052.96875 212.076782 2509.591064 227.078781 42466.167969 227.099701 3140.237305 230.08696 6752.371582 232.845245 2394.285645 235.154053 3649.380371 237.099503 3705.873535 241.277008 2453.32959 253.094955 61895.554688 258.08197 12149.092773 276.092896 4138.713379 281.16037 3822.919189 288.71933 2671.916016 299.029694 8966.94043 299.099976 1191098.125 299.170441 9378.023438 299.349457 4318.693359 END IONS BEGIN IONS TITLE=CCMSLIB00016345401 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=PSDIFPFBXWPVJN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345401 SCANS=2374 52.023521 50825.503906 54.801689 30628.816406 90.05545 119248.734375 91.054962 105153.9375 92.549004 77867.59375 95.04953 142234.015625 102.055557 65590.734375 103.054337 41743.023438 107.049889 156137.234375 112.838257 35930.042969 115.798492 35293.140625 119.049377 1378453.125 121.064987 432556.65625 123.044167 4034228.0 133.051987 79691.898438 134.05986 154402.203125 135.067841 3948269.75 136.07576 499575.875 137.059616 116808.539062 145.06459 138488.046875 147.044006 2593019.25 147.080719 107522.585938 162.091217 8363158.5 165.054535 8613027.0 171.904022 42035.121094 180.101456 358508.75 190.086777 46884.023438 208.055588 191612.515625 208.065094 174222.296875 208.096649 31252542.0 208.137833 190300.09375 208.174103 42287.679688 254.101929 5077381.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345402 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=PSDIFPFBXWPVJN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345402 SCANS=2375 50.632931 6654.321777 51.371071 6201.330566 51.904888 5987.95459 52.02335 25648.433594 57.389061 8065.583008 61.991421 8102.029785 70.165039 6965.084473 77.039833 14089.291016 90.055557 68353.71875 91.054588 43253.628906 92.552963 16946.306641 95.049591 84885.734375 102.055183 28785.019531 103.054527 30371.232422 105.069992 10748.888672 107.049492 65905.53125 109.064934 8463.287109 113.021606 8395.05957 119.049332 871383.875 120.05806 11375.178711 121.06501 186508.96875 123.044189 2381613.5 123.062378 15686.954102 133.052277 32256.779297 134.059921 42043.507812 135.067825 1455748.5 136.075638 206591.328125 137.059464 71778.257812 145.064743 63850.574219 147.043961 1589207.25 147.06871 15263.827148 147.079636 49166.886719 160.076279 17902.191406 162.063278 25474.609375 162.091217 3239967.75 165.026169 25012.037109 165.05452 4927649.0 170.443954 8933.459961 180.101486 152025.03125 190.085892 14955.665039 208.020432 13286.355469 208.055679 69133.460938 208.064697 59208.269531 208.096664 11534770.0 208.137802 73525.226562 254.101929 2758836.5 254.156677 20325.023438 254.18924 26321.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016345403 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=PSDIFPFBXWPVJN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345403 SCANS=2376 50.05098 1782.559692 59.629189 2196.048584 69.019859 4674.811523 74.024391 2577.918701 92.549004 5250.520996 92.554764 4741.459961 106.688438 2355.471924 112.037247 37454.671875 119.068832 3291.515137 121.065079 3327.147461 130.065186 8344.742188 131.068436 10159.152344 133.031952 2652.443115 147.062561 2511.445557 157.084732 3919.069092 158.058426 3428.678467 159.041321 6614.517578 159.091537 32213.046875 160.095093 80189.320312 164.8069 2706.099121 169.083939 7701.870117 184.075256 8683.743164 185.078735 38516.300781 186.08844 7478.754395 186.109894 4317.541992 187.036026 7507.581543 189.073486 5754.929688 195.062973 2660.661621 202.086884 22398.900391 203.060349 3205.860107 203.089462 132667.046875 203.108917 5223.744629 204.063141 39876.144531 213.073456 4947.907715 230.078629 135885.109375 230.098373 6093.629395 230.126404 2893.166992 230.190735 4735.633789 232.115616 3624.790039 241.068588 12197.702148 249.746231 2514.176758 259.079041 17085.294922 276.003418 6186.495605 276.021637 16052.100586 276.034027 12828.09082 276.083954 2347943.25 276.13385 13809.412109 276.146729 17370.763672 276.164398 4948.876465 276.19986 5524.274414 276.266968 18493.486328 END IONS BEGIN IONS TITLE=CCMSLIB00016345404 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13) INCHIAUX=MHWYRGPPKCKIQY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345404 SCANS=2377 55.055359 215894.828125 56.050388 60773.273438 57.901241 48759.054688 59.735958 51812.621094 70.065918 97011.070312 71.073662 246722.09375 72.081543 510420.84375 75.525177 70752.851562 81.070503 236356.765625 84.081573 106826.117188 84.447327 50399.585938 92.553429 161587.421875 98.083748 161507.28125 98.09687 18788514.0 116.053459 60416.160156 116.107224 2259904.75 125.836014 67341.601562 144.049698 102876.953125 144.058395 83343.695312 144.065186 126410.101562 144.071823 242393.234375 144.078262 823713.625 144.083008 578674.4375 144.101852 97605520.0 144.120651 557513.875 144.125488 617980.5 144.132263 224890.890625 144.138931 99657.335938 162.05809 99050.15625 190.107224 8445245.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345405 PEPMASS=212.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13) INCHIAUX=MHWYRGPPKCKIQY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch1_P1_E6.mzML:scan:1784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345405 SCANS=2378 57.012169 4743.182129 67.332024 5608.056152 73.313278 4856.224121 81.033974 10371.629883 82.509079 5661.287598 92.550087 13980.076172 96.001251 7008.344238 112.036987 42429.378906 114.478683 6595.651855 140.068268 24850.40625 146.600784 5855.717773 165.679749 6067.681152 166.083801 251554.3125 166.13353 9192.105469 175.946854 7553.639648 212.089172 2109781.25 212.237015 10260.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016345406 PEPMASS=186.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H15NO3/c1-7(6-11)10-9(8(12)13)4-2-3-5-9/h6-7,10H,2-5H2,1H3,(H,12,13) INCHIAUX=REHLKSZLRURMJV-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345406 SCANS=2379 51.867062 2261.006104 54.034721 3089.241211 55.055069 4180.956055 56.05032 8720.068359 56.178139 2180.827148 57.28141 2176.211182 58.978901 2643.559082 59.893009 2150.269531 67.05497 33047.183594 69.33329 2350.263428 70.065849 2697.878906 72.081268 2803.439453 73.052887 23105.691406 74.060707 75452.5625 75.232597 2157.699219 77.319633 2348.921387 81.070297 6219.060059 82.065773 8103.446289 83.049393 2539.88916 83.073303 6490.302734 84.081253 11623.426758 85.839256 2549.76001 88.076103 9956.706055 89.079376 15245.551758 90.080566 10125.750977 92.548409 3587.319092 92.553467 6117.731934 94.065651 5524.265137 95.049599 10759.018555 95.085876 17266.708984 96.081093 17586.185547 97.076408 144084.390625 97.081268 1802.43689 97.089317 10919.092773 97.101486 3226.156982 98.073563 14937.373047 98.07962 131079.296875 98.096497 4977.035156 99.076714 19577.208984 99.083092 62669.035156 99.092209 3712.968994 105.070541 4465.132324 109.076241 128867.578125 110.073257 10723.798828 110.079659 122468.015625 111.076447 19888.90625 111.083023 86843.242188 112.112007 15610.9375 114.091743 3359.115967 122.096397 67008.28125 123.080307 20538.699219 140.064102 6949.143066 140.071426 9907.121094 140.077606 19904.289062 140.084106 56417.183594 140.088715 35390.625 140.106812 7846527.5 140.124817 55067.484375 140.129349 59550.953125 140.136017 18170.677734 140.14267 10142.325195 140.155991 4899.156738 157.14975 3824.765137 158.117004 35961.347656 166.133743 31368.029297 168.101486 6997.359863 168.115341 4510.714844 168.141418 59644.300781 184.135437 4498.449219 186.058777 4918.042969 186.112366 996231.0 186.150055 857619.0625 186.167053 19466.878906 186.185318 6236.075684 186.221558 13235.946289 187.180939 5412.966309 END IONS BEGIN IONS TITLE=CCMSLIB00016345407 PEPMASS=186.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H15NO3/c1-7(11)6-10-9(8(12)13)4-2-3-5-9/h10H,2-6H2,1H3,(H,12,13) INCHIAUX=LGLQQPZVRJYMLO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345407 SCANS=2380 51.867062 2261.006104 54.034721 3089.241211 55.055069 4180.956055 56.05032 8720.068359 56.178139 2180.827148 57.28141 2176.211182 58.978901 2643.559082 59.893009 2150.269531 67.05497 33047.183594 69.33329 2350.263428 70.065849 2697.878906 72.081268 2803.439453 73.052887 23105.691406 74.060707 75452.5625 75.232597 2157.699219 77.319633 2348.921387 81.070297 6219.060059 82.065773 8103.446289 83.049393 2539.88916 83.073303 6490.302734 84.081253 11623.426758 85.839256 2549.76001 88.076103 9956.706055 89.079376 15245.551758 90.080566 10125.750977 92.548409 3587.319092 92.553467 6117.731934 94.065651 5524.265137 95.049599 10759.018555 95.085876 17266.708984 96.081093 17586.185547 97.076408 144084.390625 97.081268 1802.43689 97.089317 10919.092773 97.101486 3226.156982 98.073563 14937.373047 98.07962 131079.296875 98.096497 4977.035156 99.076714 19577.208984 99.083092 62669.035156 99.092209 3712.968994 105.070541 4465.132324 109.076241 128867.578125 110.073257 10723.798828 110.079659 122468.015625 111.076447 19888.90625 111.083023 86843.242188 112.112007 15610.9375 114.091743 3359.115967 122.096397 67008.28125 123.080307 20538.699219 140.064102 6949.143066 140.071426 9907.121094 140.077606 19904.289062 140.084106 56417.183594 140.088715 35390.625 140.106812 7846527.5 140.124817 55067.484375 140.129349 59550.953125 140.136017 18170.677734 140.14267 10142.325195 140.155991 4899.156738 157.14975 3824.765137 158.117004 35961.347656 166.133743 31368.029297 168.101486 6997.359863 168.115341 4510.714844 168.141418 59644.300781 184.135437 4498.449219 186.058777 4918.042969 186.112366 996231.0 186.150055 857619.0625 186.167053 19466.878906 186.185318 6236.075684 186.221558 13235.946289 187.180939 5412.966309 END IONS BEGIN IONS TITLE=CCMSLIB00016345408 PEPMASS=134.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCS INCHI=InChI=1S/C5H11NOS/c1-5(7)4-6-2-3-8/h6,8H,2-4H2,1H3 INCHIAUX=ZUTYOZWLVMPKCA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345408 SCANS=2381 51.55822 1699.08606 54.051842 1512.610107 56.050179 2976.901367 58.065819 4604.396484 61.00872 1839.599609 61.011478 23639.705078 62.48243 1484.239136 70.065804 11036.314453 72.077881 2271.162842 72.081467 25678.650391 74.060722 65194.507812 75.02697 36586.714844 76.02623 7879.324707 76.030228 37201.492188 76.07621 3992.004883 84.062477 1875.401123 86.060608 12570.130859 87.063988 5945.496094 88.022049 140768.515625 88.026253 1647.832642 88.064491 9461.085938 88.076057 4558.263672 90.080437 2138.303711 92.551949 6802.791992 93.079453 64190.34375 93.085258 2147.04541 96.080849 4145.994141 96.263962 1643.977661 98.097076 11929.616211 102.091393 1884.980469 106.048157 2533.795166 111.089813 74629.828125 111.09639 3036.946777 114.091652 18739.646484 116.053009 944685.9375 116.070129 7108.290039 116.08062 3161.03125 116.096893 25996.244141 116.107147 28576.181641 117.099159 10391.672852 129.556168 1635.260986 134.063202 32264.5625 134.071365 1987.559082 134.096252 3801.841064 134.106659 48937.925781 134.117538 139776.65625 134.134476 2938.946777 END IONS BEGIN IONS TITLE=CCMSLIB00016345409 PEPMASS=134.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCS INCHI=InChI=1S/C5H11NOS/c1-5(7)4-6-2-3-8/h6,8H,2-4H2,1H3 INCHIAUX=ZUTYOZWLVMPKCA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345409 SCANS=2382 53.775219 2281.829102 53.95649 1994.324585 55.054958 3082.543945 56.050301 28413.929688 57.034149 3417.219727 58.026119 2163.013672 58.065891 11749.883789 61.01144 167541.71875 61.01474 2285.957764 68.050163 4918.676758 70.065804 57505.246094 71.068817 3060.530273 71.077431 2469.823242 72.044868 2448.561768 72.072563 4315.693848 72.081497 13422.854492 74.060699 510777.21875 75.026947 15798.25 75.044601 2412.059326 75.063881 3725.873779 76.026367 4560.891602 76.030121 19525.335938 76.064873 8775.239258 79.054893 4574.769043 84.081306 7268.115723 86.055229 5188.084473 86.060547 143880.65625 86.096786 5619.785156 87.058487 3405.963379 87.063858 68225.796875 88.01088 7202.803711 88.022041 960045.4375 88.064438 128900.0625 88.075829 36128.726562 89.079613 14738.977539 90.080139 27940.277344 92.553413 2628.14917 93.079819 4223.538086 93.736923 2502.952148 94.065643 10208.897461 96.072006 3223.391113 96.081123 45241.828125 98.087563 20540.625 98.096626 17205.054688 101.029892 6856.539062 102.091301 2927.345703 114.091507 203087.296875 114.099953 3852.50708 115.095284 5612.453613 116.021729 4606.65625 116.025963 8234.504883 116.035721 41080.628906 116.039513 27011.585938 116.052994 6168980.5 116.070122 35901.699219 116.080208 10489.344727 116.096893 273872.84375 116.106956 11443.574219 117.099228 5698.186035 126.470978 2367.249756 134.063263 221877.375 134.106583 541349.1875 134.117447 101193.28125 138.348618 2561.026367 END IONS BEGIN IONS TITLE=CCMSLIB00016345410 PEPMASS=134.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCS INCHI=InChI=1S/C5H11NOS/c1-5(4-7)6-2-3-8/h4-6,8H,2-3H2,1H3 INCHIAUX=HNWRGKQVINBNSI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345410 SCANS=2383 51.55822 1699.08606 54.051842 1512.610107 56.050179 2976.901367 58.065819 4604.396484 61.00872 1839.599609 61.011478 23639.705078 62.48243 1484.239136 70.065804 11036.314453 72.077881 2271.162842 72.081467 25678.650391 74.060722 65194.507812 75.02697 36586.714844 76.02623 7879.324707 76.030228 37201.492188 76.07621 3992.004883 84.062477 1875.401123 86.060608 12570.130859 87.063988 5945.496094 88.022049 140768.515625 88.026253 1647.832642 88.064491 9461.085938 88.076057 4558.263672 90.080437 2138.303711 92.551949 6802.791992 93.079453 64190.34375 93.085258 2147.04541 96.080849 4145.994141 96.263962 1643.977661 98.097076 11929.616211 102.091393 1884.980469 106.048157 2533.795166 111.089813 74629.828125 111.09639 3036.946777 114.091652 18739.646484 116.053009 944685.9375 116.070129 7108.290039 116.08062 3161.03125 116.096893 25996.244141 116.107147 28576.181641 117.099159 10391.672852 129.556168 1635.260986 134.063202 32264.5625 134.071365 1987.559082 134.096252 3801.841064 134.106659 48937.925781 134.117538 139776.65625 134.134476 2938.946777 END IONS BEGIN IONS TITLE=CCMSLIB00016345411 PEPMASS=134.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCS INCHI=InChI=1S/C5H11NOS/c1-5(4-7)6-2-3-8/h4-6,8H,2-3H2,1H3 INCHIAUX=HNWRGKQVINBNSI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345411 SCANS=2384 53.775219 2281.829102 53.95649 1994.324585 55.054958 3082.543945 56.050301 28413.929688 57.034149 3417.219727 58.026119 2163.013672 58.065891 11749.883789 61.01144 167541.71875 61.01474 2285.957764 68.050163 4918.676758 70.065804 57505.246094 71.068817 3060.530273 71.077431 2469.823242 72.044868 2448.561768 72.072563 4315.693848 72.081497 13422.854492 74.060699 510777.21875 75.026947 15798.25 75.044601 2412.059326 75.063881 3725.873779 76.026367 4560.891602 76.030121 19525.335938 76.064873 8775.239258 79.054893 4574.769043 84.081306 7268.115723 86.055229 5188.084473 86.060547 143880.65625 86.096786 5619.785156 87.058487 3405.963379 87.063858 68225.796875 88.01088 7202.803711 88.022041 960045.4375 88.064438 128900.0625 88.075829 36128.726562 89.079613 14738.977539 90.080139 27940.277344 92.553413 2628.14917 93.079819 4223.538086 93.736923 2502.952148 94.065643 10208.897461 96.072006 3223.391113 96.081123 45241.828125 98.087563 20540.625 98.096626 17205.054688 101.029892 6856.539062 102.091301 2927.345703 114.091507 203087.296875 114.099953 3852.50708 115.095284 5612.453613 116.021729 4606.65625 116.025963 8234.504883 116.035721 41080.628906 116.039513 27011.585938 116.052994 6168980.5 116.070122 35901.699219 116.080208 10489.344727 116.096893 273872.84375 116.106956 11443.574219 117.099228 5698.186035 126.470978 2367.249756 134.063263 221877.375 134.106583 541349.1875 134.117447 101193.28125 138.348618 2561.026367 END IONS BEGIN IONS TITLE=CCMSLIB00016345412 PEPMASS=178.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CS)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-4(8)2-7-5(3-11)6(9)10/h5,7,11H,2-3H2,1H3,(H,9,10) INCHIAUX=HLLXEFDJIDQHKL-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345412 SCANS=2385 53.384319 1902.864014 56.050308 4271.368164 58.066071 3843.794678 58.995708 24297.259766 68.050507 9467.727539 73.011452 3162.591064 74.006577 6031.436035 74.06073 72231.4375 81.057823 6267.387207 86.006378 5153.433105 86.990494 27448.150391 87.026543 2943.450928 88.022072 278713.5625 92.550041 2508.73291 95.062561 2071.465332 96.359131 2284.84668 99.013687 4644.720703 103.447723 2377.361572 105.000832 35093.691406 114.006332 4119.302734 114.02066 20081.25 114.024033 10494.775391 114.037399 2283840.5 114.050682 13412.956055 114.054024 18116.300781 114.058746 5031.387207 114.091614 4175.261719 115.021439 29245.539062 118.086418 12011.117188 118.111214 2583.493896 122.060028 3173.033203 132.047684 263190.9375 132.083984 2530.642822 132.101471 3540.973633 150.074173 4785.742188 159.990845 3421.665771 160.006973 6225.962402 160.014664 26392.419922 160.020386 12604.770508 160.042465 3171155.0 160.064468 20497.367188 160.069977 19796.285156 160.078293 10949.989258 178.030746 6510.133301 178.052963 86452.21875 178.087555 15679.904297 178.122055 13755.458984 178.161194 9148.466797 180.414185 2635.927979 END IONS BEGIN IONS TITLE=CCMSLIB00016345413 PEPMASS=178.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CS)C(=O)O INCHI=InChI=1S/C6H11NO3S/c1-4(2-8)7-5(3-11)6(9)10/h2,4-5,7,11H,3H2,1H3,(H,9,10) INCHIAUX=KLWCHWUCULMYGW-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345413 SCANS=2386 53.384319 1902.864014 56.050308 4271.368164 58.066071 3843.794678 58.995708 24297.259766 68.050507 9467.727539 73.011452 3162.591064 74.006577 6031.436035 74.06073 72231.4375 81.057823 6267.387207 86.006378 5153.433105 86.990494 27448.150391 87.026543 2943.450928 88.022072 278713.5625 92.550041 2508.73291 95.062561 2071.465332 96.359131 2284.84668 99.013687 4644.720703 103.447723 2377.361572 105.000832 35093.691406 114.006332 4119.302734 114.02066 20081.25 114.024033 10494.775391 114.037399 2283840.5 114.050682 13412.956055 114.054024 18116.300781 114.058746 5031.387207 114.091614 4175.261719 115.021439 29245.539062 118.086418 12011.117188 118.111214 2583.493896 122.060028 3173.033203 132.047684 263190.9375 132.083984 2530.642822 132.101471 3540.973633 150.074173 4785.742188 159.990845 3421.665771 160.006973 6225.962402 160.014664 26392.419922 160.020386 12604.770508 160.042465 3171155.0 160.064468 20497.367188 160.069977 19796.285156 160.078293 10949.989258 178.030746 6510.133301 178.052963 86452.21875 178.087555 15679.904297 178.122055 13755.458984 178.161194 9148.466797 180.414185 2635.927979 END IONS BEGIN IONS TITLE=CCMSLIB00016345414 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCN INCHI=InChI=1S/C6H14N2O/c1-6(5-9)8-4-2-3-7/h5-6,8H,2-4,7H2,1H3 INCHIAUX=FXMVTONQCSEJDK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345414 SCANS=2387 55.055161 180241.65625 55.146912 56226.203125 56.77338 61636.378906 59.64336 60118.535156 60.045212 484933.96875 70.566772 61460.003906 72.045067 4031584.25 72.049179 152388.4375 72.081459 14703881.0 85.547943 65950.546875 92.550209 137754.21875 114.056084 94962.226562 114.07029 167808.046875 114.074951 539219.375 114.078232 405976.84375 114.091507 67594784.0 114.104729 412755.125 114.108147 411280.375 131.117783 13942460.0 149.654434 84264.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016345415 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCN INCHI=InChI=1S/C6H14N2O/c1-6(5-9)8-4-2-3-7/h5-6,8H,2-4,7H2,1H3 INCHIAUX=FXMVTONQCSEJDK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345415 SCANS=2388 55.055111 219018.296875 60.04525 601852.0625 67.77375 68411.84375 68.933273 54349.613281 72.045082 5038481.0 72.081467 17082692.0 75.00293 53970.339844 89.107674 159397.78125 92.551727 202200.734375 114.054863 56755.46875 114.065567 115414.78125 114.070152 154349.640625 114.075027 638932.375 114.078178 504356.5 114.091522 80124592.0 114.104713 356744.6875 114.10836 538156.875 114.112846 222011.578125 114.122948 71033.648438 114.126251 80184.6875 131.117798 17527866.0 144.245682 69532.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016345416 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCN INCHI=InChI=1S/C6H14N2O/c1-6(5-9)8-4-2-3-7/h5-6,8H,2-4,7H2,1H3 INCHIAUX=FXMVTONQCSEJDK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345416 SCANS=2389 55.055168 195473.390625 60.045231 465360.0 72.04509 4587583.0 72.081467 14851418.0 89.108124 121137.0 92.548553 86846.609375 92.553909 168843.46875 96.066467 73834.21875 108.523613 68598.679688 114.070267 217679.9375 114.074928 474983.375 114.078392 503019.40625 114.091537 71987944.0 114.105019 310282.0 114.108147 559082.5 122.075523 74365.625 131.117813 16227581.0 136.945572 76487.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016345417 PEPMASS=153.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCN INCHI=InChI=1S/C6H14N2O/c1-6(5-9)8-4-2-3-7/h5-6,8H,2-4,7H2,1H3 INCHIAUX=FXMVTONQCSEJDK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345417 SCANS=2390 55.354881 1268.886108 56.258259 1223.760864 70.065849 2333.538574 77.02269 5536.571777 78.026077 4403.179199 88.009857 1727.479858 90.55146 1568.636475 92.552422 2355.421875 95.307442 1552.053711 109.076408 3432.235596 110.072144 2538.107666 110.079803 4199.631836 111.092178 1908.78125 112.087402 6854.121094 126.103172 2053.330811 138.087311 1935.34729 153.066284 7924.887695 153.100174 78061.65625 153.113083 14862.412109 153.122269 7800.641602 153.13858 11011.995117 163.075089 1453.05835 END IONS BEGIN IONS TITLE=CCMSLIB00016345418 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)5-8-4-2-3-7/h8H,2-5,7H2,1H3 INCHIAUX=GBSZBADNIOFAKA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345418 SCANS=2391 55.055161 180241.65625 55.146912 56226.203125 56.77338 61636.378906 59.64336 60118.535156 60.045212 484933.96875 70.566772 61460.003906 72.045067 4031584.25 72.049179 152388.4375 72.081459 14703881.0 85.547943 65950.546875 92.550209 137754.21875 114.056084 94962.226562 114.07029 167808.046875 114.074951 539219.375 114.078232 405976.84375 114.091507 67594784.0 114.104729 412755.125 114.108147 411280.375 131.117783 13942460.0 149.654434 84264.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016345419 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)5-8-4-2-3-7/h8H,2-5,7H2,1H3 INCHIAUX=GBSZBADNIOFAKA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345419 SCANS=2392 55.055111 219018.296875 60.04525 601852.0625 67.77375 68411.84375 68.933273 54349.613281 72.045082 5038481.0 72.081467 17082692.0 75.00293 53970.339844 89.107674 159397.78125 92.551727 202200.734375 114.054863 56755.46875 114.065567 115414.78125 114.070152 154349.640625 114.075027 638932.375 114.078178 504356.5 114.091522 80124592.0 114.104713 356744.6875 114.10836 538156.875 114.112846 222011.578125 114.122948 71033.648438 114.126251 80184.6875 131.117798 17527866.0 144.245682 69532.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016345420 PEPMASS=131.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)5-8-4-2-3-7/h8H,2-5,7H2,1H3 INCHIAUX=GBSZBADNIOFAKA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345420 SCANS=2393 55.055168 195473.390625 60.045231 465360.0 72.04509 4587583.0 72.081467 14851418.0 89.108124 121137.0 92.548553 86846.609375 92.553909 168843.46875 96.066467 73834.21875 108.523613 68598.679688 114.070267 217679.9375 114.074928 474983.375 114.078392 503019.40625 114.091537 71987944.0 114.105019 310282.0 114.108147 559082.5 122.075523 74365.625 131.117813 16227581.0 136.945572 76487.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016345421 PEPMASS=153.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCN INCHI=InChI=1S/C6H14N2O/c1-6(9)5-8-4-2-3-7/h8H,2-5,7H2,1H3 INCHIAUX=GBSZBADNIOFAKA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345421 SCANS=2394 55.354881 1268.886108 56.258259 1223.760864 70.065849 2333.538574 77.02269 5536.571777 78.026077 4403.179199 88.009857 1727.479858 90.55146 1568.636475 92.552422 2355.421875 95.307442 1552.053711 109.076408 3432.235596 110.072144 2538.107666 110.079803 4199.631836 111.092178 1908.78125 112.087402 6854.121094 126.103172 2053.330811 138.087311 1935.34729 153.066284 7924.887695 153.100174 78061.65625 153.113083 14862.412109 153.122269 7800.641602 153.13858 11011.995117 163.075089 1453.05835 END IONS BEGIN IONS TITLE=CCMSLIB00016345422 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(C)=O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O3/c1-8(16)7-15-9(10(17)18)5-4-6-14-11(12-2)13-3/h9,15H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t9-/m0/s1 INCHIAUX=AYVICTNNWJLZBX-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345422 SCANS=2395 65.215889 1685.373169 70.065712 6954.433594 71.060989 2062.427979 72.081543 10493.654297 84.081223 6449.128418 88.087387 31899.619141 88.618446 1932.486328 91.054283 3550.36377 92.553207 4036.605469 98.096931 4498.947266 100.112282 3056.475586 100.983932 1702.184326 108.879448 1897.642944 112.112106 10525.655273 113.071312 2493.020996 114.102654 2357.223389 115.110786 2603.802734 115.123093 1901.475098 126.083092 1342.509033 126.091202 61023.484375 127.123093 4191.515137 128.106949 140083.984375 129.138504 6080.145508 130.122345 6404.881348 132.102158 2645.046143 141.102493 2675.146729 142.133682 6220.21582 145.133667 2266.581299 152.117645 6036.206055 158.128525 58374.988281 166.133545 2068.690186 170.128494 27837.271484 171.112747 5023.80957 171.149261 13317.970703 172.096497 45553.882812 184.116394 2376.094971 184.180832 7438.55957 186.148849 8444.75293 188.175354 7272.696289 196.108047 13098.246094 197.091995 4363.975586 202.142624 3274.556885 214.118118 25671.302734 215.186417 40585.910156 223.14119 6175.171387 241.189972 2877.889648 242.22261 4235.938477 259.176239 264464.6875 259.200653 19899.447266 259.247833 32774.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016345423 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(C)=O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O3/c1-8(16)7-15-9(10(17)18)5-4-6-14-11(12-2)13-3/h9,15H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t9-/m0/s1 INCHIAUX=AYVICTNNWJLZBX-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345423 SCANS=2396 50.702759 2296.073242 57.04575 2816.181641 61.35178 2303.855957 64.79319 5174.617676 70.065819 54427.359375 71.049652 4527.033203 71.060997 33617.980469 71.189888 2174.063477 72.045303 2786.783447 72.069077 3345.429443 72.081429 19690.636719 74.060768 4133.768555 83.073158 3111.164062 84.08139 28792.273438 86.015221 4880.457031 86.060577 11226.612305 87.079918 4804.087891 88.07618 4371.17627 88.078819 4171.068359 88.087433 296168.5625 92.552513 7900.856445 93.78624 2526.212158 97.076462 8074.494141 98.09626 2740.325928 100.075943 3886.185303 100.087227 5618.477539 102.091553 4734.667969 103.086906 3160.552002 110.096642 7171.432617 112.112221 8489.1875 113.071213 15554.282227 113.107193 2846.860352 114.091141 2683.672119 114.102722 43639.960938 115.110481 39877.742188 116.070671 14780.927734 126.091316 760797.0625 126.110687 4080.04126 127.122932 11157.537109 128.106949 469377.40625 130.086136 81187.140625 130.122604 54295.496094 141.101929 25807.587891 141.138412 3376.386719 142.133698 19727.683594 144.102081 8060.60498 145.133484 4793.805664 147.099823 11458.543945 152.118088 48324.761719 153.102005 11349.09375 155.154404 5123.338867 158.093369 3397.075439 158.128555 623775.6875 168.113281 3955.640869 168.138107 15433.095703 169.096725 7695.306152 170.128448 76471.632812 170.164932 3692.99585 171.112457 54437.25 172.096497 575483.375 172.132904 11147.124023 184.133118 3923.929688 186.123795 21548.453125 186.148087 6697.09668 187.131653 26907.373047 188.139542 12528.769531 188.175537 10290.926758 189.123306 18027.228516 196.107773 147939.1875 196.125992 5296.146484 197.091873 43712.320312 202.141937 9141.837891 214.118225 325320.75 214.151428 4955.495605 215.186386 59516.890625 215.205719 4325.148926 218.045364 4723.240234 219.122116 3862.928955 241.165665 11258.791992 241.190887 23633.974609 241.239883 2409.69165 242.148819 15068.879883 259.119202 15617.395508 259.176086 2529168.5 259.197784 81223.039062 259.247742 62861.3125 259.282135 6032.572754 END IONS BEGIN IONS TITLE=CCMSLIB00016345424 PEPMASS=281.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(C)=O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O3/c1-8(16)7-15-9(10(17)18)5-4-6-14-11(12-2)13-3/h9,15H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t9-/m0/s1 INCHIAUX=AYVICTNNWJLZBX-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345424 SCANS=2397 51.10215 1677.67627 51.16394 1804.744995 56.147789 1832.614258 56.869431 1649.172119 67.434883 2224.754395 83.060493 6944.858398 86.014923 5349.511719 94.27034 2256.574463 95.060303 4962.510742 97.075829 3380.678467 103.795967 2066.535889 103.935593 2152.703613 109.076157 12116.640625 110.068657 2720.790283 121.075539 6273.436523 136.036255 4209.117188 136.085739 4891.608398 142.133728 3376.517334 144.047333 3447.022949 146.062256 2681.046387 153.04744 4502.101074 155.063812 5947.243164 155.153961 19405.974609 162.102142 4238.907227 164.594833 2211.900635 165.062164 2969.55835 166.133789 17088.505859 172.087036 3124.121094 174.099899 2432.136963 175.097458 3974.636719 176.105728 4613.207031 177.113358 23566.875 179.063797 3332.182617 185.164688 8843.415039 189.113312 2801.513428 190.052368 5430.056641 190.094589 4594.625488 192.109695 5800.947266 193.094574 324202.78125 194.060577 3906.362061 194.078568 118632.453125 199.052597 3855.321533 203.128708 58350.738281 203.147202 3837.372559 211.105103 8096.784668 218.08963 61400.042969 219.073441 6937.782715 219.156815 11327.386719 223.141602 8863.135742 224.149246 7682.814941 236.099899 40932.085938 237.116058 11876.633789 237.167709 5170.500977 242.042969 6119.409668 246.121719 3464.496826 263.124817 3865.249268 263.1474 240254.234375 264.131409 21932.388672 281.073578 5140.435059 281.082581 2156.919922 281.106873 195884.03125 281.156647 158829.78125 281.184143 36937.449219 281.232697 155564.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345425 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C=O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h7-9,15H,4-6H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=ZAPWQGOGTFNRDG-GKAPJAKFSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345425 SCANS=2398 65.215889 1685.373169 70.065712 6954.433594 71.060989 2062.427979 72.081543 10493.654297 84.081223 6449.128418 88.087387 31899.619141 88.618446 1932.486328 91.054283 3550.36377 92.553207 4036.605469 98.096931 4498.947266 100.112282 3056.475586 100.983932 1702.184326 108.879448 1897.642944 112.112106 10525.655273 113.071312 2493.020996 114.102654 2357.223389 115.110786 2603.802734 115.123093 1901.475098 126.083092 1342.509033 126.091202 61023.484375 127.123093 4191.515137 128.106949 140083.984375 129.138504 6080.145508 130.122345 6404.881348 132.102158 2645.046143 141.102493 2675.146729 142.133682 6220.21582 145.133667 2266.581299 152.117645 6036.206055 158.128525 58374.988281 166.133545 2068.690186 170.128494 27837.271484 171.112747 5023.80957 171.149261 13317.970703 172.096497 45553.882812 184.116394 2376.094971 184.180832 7438.55957 186.148849 8444.75293 188.175354 7272.696289 196.108047 13098.246094 197.091995 4363.975586 202.142624 3274.556885 214.118118 25671.302734 215.186417 40585.910156 223.14119 6175.171387 241.189972 2877.889648 242.22261 4235.938477 259.176239 264464.6875 259.200653 19899.447266 259.247833 32774.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016345426 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C=O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h7-9,15H,4-6H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=ZAPWQGOGTFNRDG-GKAPJAKFSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345426 SCANS=2399 50.702759 2296.073242 57.04575 2816.181641 61.35178 2303.855957 64.79319 5174.617676 70.065819 54427.359375 71.049652 4527.033203 71.060997 33617.980469 71.189888 2174.063477 72.045303 2786.783447 72.069077 3345.429443 72.081429 19690.636719 74.060768 4133.768555 83.073158 3111.164062 84.08139 28792.273438 86.015221 4880.457031 86.060577 11226.612305 87.079918 4804.087891 88.07618 4371.17627 88.078819 4171.068359 88.087433 296168.5625 92.552513 7900.856445 93.78624 2526.212158 97.076462 8074.494141 98.09626 2740.325928 100.075943 3886.185303 100.087227 5618.477539 102.091553 4734.667969 103.086906 3160.552002 110.096642 7171.432617 112.112221 8489.1875 113.071213 15554.282227 113.107193 2846.860352 114.091141 2683.672119 114.102722 43639.960938 115.110481 39877.742188 116.070671 14780.927734 126.091316 760797.0625 126.110687 4080.04126 127.122932 11157.537109 128.106949 469377.40625 130.086136 81187.140625 130.122604 54295.496094 141.101929 25807.587891 141.138412 3376.386719 142.133698 19727.683594 144.102081 8060.60498 145.133484 4793.805664 147.099823 11458.543945 152.118088 48324.761719 153.102005 11349.09375 155.154404 5123.338867 158.093369 3397.075439 158.128555 623775.6875 168.113281 3955.640869 168.138107 15433.095703 169.096725 7695.306152 170.128448 76471.632812 170.164932 3692.99585 171.112457 54437.25 172.096497 575483.375 172.132904 11147.124023 184.133118 3923.929688 186.123795 21548.453125 186.148087 6697.09668 187.131653 26907.373047 188.139542 12528.769531 188.175537 10290.926758 189.123306 18027.228516 196.107773 147939.1875 196.125992 5296.146484 197.091873 43712.320312 202.141937 9141.837891 214.118225 325320.75 214.151428 4955.495605 215.186386 59516.890625 215.205719 4325.148926 218.045364 4723.240234 219.122116 3862.928955 241.165665 11258.791992 241.190887 23633.974609 241.239883 2409.69165 242.148819 15068.879883 259.119202 15617.395508 259.176086 2529168.5 259.197784 81223.039062 259.247742 62861.3125 259.282135 6032.572754 END IONS BEGIN IONS TITLE=CCMSLIB00016345427 PEPMASS=281.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C=O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h7-9,15H,4-6H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=ZAPWQGOGTFNRDG-GKAPJAKFSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345427 SCANS=2400 51.10215 1677.67627 51.16394 1804.744995 56.147789 1832.614258 56.869431 1649.172119 67.434883 2224.754395 83.060493 6944.858398 86.014923 5349.511719 94.27034 2256.574463 95.060303 4962.510742 97.075829 3380.678467 103.795967 2066.535889 103.935593 2152.703613 109.076157 12116.640625 110.068657 2720.790283 121.075539 6273.436523 136.036255 4209.117188 136.085739 4891.608398 142.133728 3376.517334 144.047333 3447.022949 146.062256 2681.046387 153.04744 4502.101074 155.063812 5947.243164 155.153961 19405.974609 162.102142 4238.907227 164.594833 2211.900635 165.062164 2969.55835 166.133789 17088.505859 172.087036 3124.121094 174.099899 2432.136963 175.097458 3974.636719 176.105728 4613.207031 177.113358 23566.875 179.063797 3332.182617 185.164688 8843.415039 189.113312 2801.513428 190.052368 5430.056641 190.094589 4594.625488 192.109695 5800.947266 193.094574 324202.78125 194.060577 3906.362061 194.078568 118632.453125 199.052597 3855.321533 203.128708 58350.738281 203.147202 3837.372559 211.105103 8096.784668 218.08963 61400.042969 219.073441 6937.782715 219.156815 11327.386719 223.141602 8863.135742 224.149246 7682.814941 236.099899 40932.085938 237.116058 11876.633789 237.167709 5170.500977 242.042969 6119.409668 246.121719 3464.496826 263.124817 3865.249268 263.1474 240254.234375 264.131409 21932.388672 281.073578 5140.435059 281.082581 2156.919922 281.106873 195884.03125 281.156647 158829.78125 281.184143 36937.449219 281.232697 155564.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345428 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C=O INCHI=InChI=1S/C11H22N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=XGXANQMADVFRQP-GKAPJAKFSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345428 SCANS=2401 65.215889 1685.373169 70.065712 6954.433594 71.060989 2062.427979 72.081543 10493.654297 84.081223 6449.128418 88.087387 31899.619141 88.618446 1932.486328 91.054283 3550.36377 92.553207 4036.605469 98.096931 4498.947266 100.112282 3056.475586 100.983932 1702.184326 108.879448 1897.642944 112.112106 10525.655273 113.071312 2493.020996 114.102654 2357.223389 115.110786 2603.802734 115.123093 1901.475098 126.083092 1342.509033 126.091202 61023.484375 127.123093 4191.515137 128.106949 140083.984375 129.138504 6080.145508 130.122345 6404.881348 132.102158 2645.046143 141.102493 2675.146729 142.133682 6220.21582 145.133667 2266.581299 152.117645 6036.206055 158.128525 58374.988281 166.133545 2068.690186 170.128494 27837.271484 171.112747 5023.80957 171.149261 13317.970703 172.096497 45553.882812 184.116394 2376.094971 184.180832 7438.55957 186.148849 8444.75293 188.175354 7272.696289 196.108047 13098.246094 197.091995 4363.975586 202.142624 3274.556885 214.118118 25671.302734 215.186417 40585.910156 223.14119 6175.171387 241.189972 2877.889648 242.22261 4235.938477 259.176239 264464.6875 259.200653 19899.447266 259.247833 32774.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016345429 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C=O INCHI=InChI=1S/C11H22N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=XGXANQMADVFRQP-GKAPJAKFSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345429 SCANS=2402 50.702759 2296.073242 57.04575 2816.181641 61.35178 2303.855957 64.79319 5174.617676 70.065819 54427.359375 71.049652 4527.033203 71.060997 33617.980469 71.189888 2174.063477 72.045303 2786.783447 72.069077 3345.429443 72.081429 19690.636719 74.060768 4133.768555 83.073158 3111.164062 84.08139 28792.273438 86.015221 4880.457031 86.060577 11226.612305 87.079918 4804.087891 88.07618 4371.17627 88.078819 4171.068359 88.087433 296168.5625 92.552513 7900.856445 93.78624 2526.212158 97.076462 8074.494141 98.09626 2740.325928 100.075943 3886.185303 100.087227 5618.477539 102.091553 4734.667969 103.086906 3160.552002 110.096642 7171.432617 112.112221 8489.1875 113.071213 15554.282227 113.107193 2846.860352 114.091141 2683.672119 114.102722 43639.960938 115.110481 39877.742188 116.070671 14780.927734 126.091316 760797.0625 126.110687 4080.04126 127.122932 11157.537109 128.106949 469377.40625 130.086136 81187.140625 130.122604 54295.496094 141.101929 25807.587891 141.138412 3376.386719 142.133698 19727.683594 144.102081 8060.60498 145.133484 4793.805664 147.099823 11458.543945 152.118088 48324.761719 153.102005 11349.09375 155.154404 5123.338867 158.093369 3397.075439 158.128555 623775.6875 168.113281 3955.640869 168.138107 15433.095703 169.096725 7695.306152 170.128448 76471.632812 170.164932 3692.99585 171.112457 54437.25 172.096497 575483.375 172.132904 11147.124023 184.133118 3923.929688 186.123795 21548.453125 186.148087 6697.09668 187.131653 26907.373047 188.139542 12528.769531 188.175537 10290.926758 189.123306 18027.228516 196.107773 147939.1875 196.125992 5296.146484 197.091873 43712.320312 202.141937 9141.837891 214.118225 325320.75 214.151428 4955.495605 215.186386 59516.890625 215.205719 4325.148926 218.045364 4723.240234 219.122116 3862.928955 241.165665 11258.791992 241.190887 23633.974609 241.239883 2409.69165 242.148819 15068.879883 259.119202 15617.395508 259.176086 2529168.5 259.197784 81223.039062 259.247742 62861.3125 259.282135 6032.572754 END IONS BEGIN IONS TITLE=CCMSLIB00016345430 PEPMASS=281.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C=O INCHI=InChI=1S/C11H22N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h7-9H,4-6,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=XGXANQMADVFRQP-GKAPJAKFSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345430 SCANS=2403 51.10215 1677.67627 51.16394 1804.744995 56.147789 1832.614258 56.869431 1649.172119 67.434883 2224.754395 83.060493 6944.858398 86.014923 5349.511719 94.27034 2256.574463 95.060303 4962.510742 97.075829 3380.678467 103.795967 2066.535889 103.935593 2152.703613 109.076157 12116.640625 110.068657 2720.790283 121.075539 6273.436523 136.036255 4209.117188 136.085739 4891.608398 142.133728 3376.517334 144.047333 3447.022949 146.062256 2681.046387 153.04744 4502.101074 155.063812 5947.243164 155.153961 19405.974609 162.102142 4238.907227 164.594833 2211.900635 165.062164 2969.55835 166.133789 17088.505859 172.087036 3124.121094 174.099899 2432.136963 175.097458 3974.636719 176.105728 4613.207031 177.113358 23566.875 179.063797 3332.182617 185.164688 8843.415039 189.113312 2801.513428 190.052368 5430.056641 190.094589 4594.625488 192.109695 5800.947266 193.094574 324202.78125 194.060577 3906.362061 194.078568 118632.453125 199.052597 3855.321533 203.128708 58350.738281 203.147202 3837.372559 211.105103 8096.784668 218.08963 61400.042969 219.073441 6937.782715 219.156815 11327.386719 223.141602 8863.135742 224.149246 7682.814941 236.099899 40932.085938 237.116058 11876.633789 237.167709 5170.500977 242.042969 6119.409668 246.121719 3464.496826 263.124817 3865.249268 263.1474 240254.234375 264.131409 21932.388672 281.073578 5140.435059 281.082581 2156.919922 281.106873 195884.03125 281.156647 158829.78125 281.184143 36937.449219 281.232697 155564.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345431 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(C)=O INCHI=InChI=1S/C11H22N4O3/c1-8(16)7-15(3)11(13-2)14-6-4-5-9(12)10(17)18/h9H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t9-/m0/s1 INCHIAUX=MSQNLCXDWISXDY-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345431 SCANS=2404 65.215889 1685.373169 70.065712 6954.433594 71.060989 2062.427979 72.081543 10493.654297 84.081223 6449.128418 88.087387 31899.619141 88.618446 1932.486328 91.054283 3550.36377 92.553207 4036.605469 98.096931 4498.947266 100.112282 3056.475586 100.983932 1702.184326 108.879448 1897.642944 112.112106 10525.655273 113.071312 2493.020996 114.102654 2357.223389 115.110786 2603.802734 115.123093 1901.475098 126.083092 1342.509033 126.091202 61023.484375 127.123093 4191.515137 128.106949 140083.984375 129.138504 6080.145508 130.122345 6404.881348 132.102158 2645.046143 141.102493 2675.146729 142.133682 6220.21582 145.133667 2266.581299 152.117645 6036.206055 158.128525 58374.988281 166.133545 2068.690186 170.128494 27837.271484 171.112747 5023.80957 171.149261 13317.970703 172.096497 45553.882812 184.116394 2376.094971 184.180832 7438.55957 186.148849 8444.75293 188.175354 7272.696289 196.108047 13098.246094 197.091995 4363.975586 202.142624 3274.556885 214.118118 25671.302734 215.186417 40585.910156 223.14119 6175.171387 241.189972 2877.889648 242.22261 4235.938477 259.176239 264464.6875 259.200653 19899.447266 259.247833 32774.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016345432 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(C)=O INCHI=InChI=1S/C11H22N4O3/c1-8(16)7-15(3)11(13-2)14-6-4-5-9(12)10(17)18/h9H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t9-/m0/s1 INCHIAUX=MSQNLCXDWISXDY-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345432 SCANS=2405 50.702759 2296.073242 57.04575 2816.181641 61.35178 2303.855957 64.79319 5174.617676 70.065819 54427.359375 71.049652 4527.033203 71.060997 33617.980469 71.189888 2174.063477 72.045303 2786.783447 72.069077 3345.429443 72.081429 19690.636719 74.060768 4133.768555 83.073158 3111.164062 84.08139 28792.273438 86.015221 4880.457031 86.060577 11226.612305 87.079918 4804.087891 88.07618 4371.17627 88.078819 4171.068359 88.087433 296168.5625 92.552513 7900.856445 93.78624 2526.212158 97.076462 8074.494141 98.09626 2740.325928 100.075943 3886.185303 100.087227 5618.477539 102.091553 4734.667969 103.086906 3160.552002 110.096642 7171.432617 112.112221 8489.1875 113.071213 15554.282227 113.107193 2846.860352 114.091141 2683.672119 114.102722 43639.960938 115.110481 39877.742188 116.070671 14780.927734 126.091316 760797.0625 126.110687 4080.04126 127.122932 11157.537109 128.106949 469377.40625 130.086136 81187.140625 130.122604 54295.496094 141.101929 25807.587891 141.138412 3376.386719 142.133698 19727.683594 144.102081 8060.60498 145.133484 4793.805664 147.099823 11458.543945 152.118088 48324.761719 153.102005 11349.09375 155.154404 5123.338867 158.093369 3397.075439 158.128555 623775.6875 168.113281 3955.640869 168.138107 15433.095703 169.096725 7695.306152 170.128448 76471.632812 170.164932 3692.99585 171.112457 54437.25 172.096497 575483.375 172.132904 11147.124023 184.133118 3923.929688 186.123795 21548.453125 186.148087 6697.09668 187.131653 26907.373047 188.139542 12528.769531 188.175537 10290.926758 189.123306 18027.228516 196.107773 147939.1875 196.125992 5296.146484 197.091873 43712.320312 202.141937 9141.837891 214.118225 325320.75 214.151428 4955.495605 215.186386 59516.890625 215.205719 4325.148926 218.045364 4723.240234 219.122116 3862.928955 241.165665 11258.791992 241.190887 23633.974609 241.239883 2409.69165 242.148819 15068.879883 259.119202 15617.395508 259.176086 2529168.5 259.197784 81223.039062 259.247742 62861.3125 259.282135 6032.572754 END IONS BEGIN IONS TITLE=CCMSLIB00016345433 PEPMASS=281.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(C)=O INCHI=InChI=1S/C11H22N4O3/c1-8(16)7-15(3)11(13-2)14-6-4-5-9(12)10(17)18/h9H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t9-/m0/s1 INCHIAUX=MSQNLCXDWISXDY-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345433 SCANS=2406 51.10215 1677.67627 51.16394 1804.744995 56.147789 1832.614258 56.869431 1649.172119 67.434883 2224.754395 83.060493 6944.858398 86.014923 5349.511719 94.27034 2256.574463 95.060303 4962.510742 97.075829 3380.678467 103.795967 2066.535889 103.935593 2152.703613 109.076157 12116.640625 110.068657 2720.790283 121.075539 6273.436523 136.036255 4209.117188 136.085739 4891.608398 142.133728 3376.517334 144.047333 3447.022949 146.062256 2681.046387 153.04744 4502.101074 155.063812 5947.243164 155.153961 19405.974609 162.102142 4238.907227 164.594833 2211.900635 165.062164 2969.55835 166.133789 17088.505859 172.087036 3124.121094 174.099899 2432.136963 175.097458 3974.636719 176.105728 4613.207031 177.113358 23566.875 179.063797 3332.182617 185.164688 8843.415039 189.113312 2801.513428 190.052368 5430.056641 190.094589 4594.625488 192.109695 5800.947266 193.094574 324202.78125 194.060577 3906.362061 194.078568 118632.453125 199.052597 3855.321533 203.128708 58350.738281 203.147202 3837.372559 211.105103 8096.784668 218.08963 61400.042969 219.073441 6937.782715 219.156815 11327.386719 223.141602 8863.135742 224.149246 7682.814941 236.099899 40932.085938 237.116058 11876.633789 237.167709 5170.500977 242.042969 6119.409668 246.121719 3464.496826 263.124817 3865.249268 263.1474 240254.234375 264.131409 21932.388672 281.073578 5140.435059 281.082581 2156.919922 281.106873 195884.03125 281.156647 158829.78125 281.184143 36937.449219 281.232697 155564.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345434 PEPMASS=307.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(14)4-12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h7-8,12,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=YKYNEHBMLPXENQ-YUMQZZPRSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345434 SCANS=2407 72.081528 3044.715088 74.060623 8319.797852 76.022209 5124.283691 84.044891 2881.115479 86.990402 4067.897461 90.977028 4639.324707 92.550797 9592.782227 105.00042 13944.302734 112.075821 89663.484375 112.083572 4050.422363 113.107407 9488.140625 117.070427 2892.087158 122.020081 1994.042969 122.027 88221.445312 122.035919 3755.023926 128.106903 12565.024414 130.049667 51095.242188 134.687637 2531.306885 140.047867 4970.395508 140.070358 739840.375 142.031937 49626.667969 142.12233 8160.151367 146.11734 6242.909668 156.04538 5838.072754 158.080688 10991.243164 160.13295 2802.166992 164.222763 2207.859375 170.026764 3179.469971 174.064178 3654.445068 177.850143 2260.422607 184.132523 2564.788818 186.07579 460320.96875 188.037262 112471.914062 190.053192 2557.655762 204.087021 2450.0896 216.031937 9817.230469 234.042633 157831.984375 257.185242 2854.403809 261.089508 21038.675781 266.060333 2926.13208 275.197571 4171.680664 289.084137 6731.692383 289.259644 3388.906494 293.579681 3211.854492 307.094696 89132.953125 307.127136 5003.114746 307.15097 4428.036621 307.183319 11764.438477 307.215515 3021.896484 END IONS BEGIN IONS TITLE=CCMSLIB00016345435 PEPMASS=307.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(14)4-12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h7-8,12,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=YKYNEHBMLPXENQ-YUMQZZPRSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345435 SCANS=2408 50.620762 2245.529541 50.637562 1936.582886 51.34877 2189.43042 51.827042 1632.36145 62.592682 1890.292236 69.577263 1946.89917 74.060783 2603.187744 77.884956 2137.169189 84.045097 3261.883301 84.081352 1938.28894 87.675842 2096.646729 90.976936 4012.049316 92.548264 4233.664551 92.553627 6985.740234 93.5429 1992.371338 95.095901 1754.514648 105.000893 2330.520264 109.076202 7471.586914 110.700546 2196.39502 110.887177 1958.521484 112.075882 33757.851562 122.026917 20539.857422 130.049988 10574.749023 140.059296 4461.824219 140.07048 134368.90625 140.079147 2612.960205 142.032043 11850.74707 148.964218 11810.355469 156.065155 7237.201172 164.717941 2142.117432 165.990692 89071.546875 166.005081 3021.125244 168.065201 12783.897461 172.145157 2058.468262 183.496719 2039.114746 186.075882 99482.234375 188.037384 28494.720703 190.05307 3262.249756 216.033478 3606.258301 234.042755 44535.6875 248.099136 3057.193115 251.804794 2270.135254 261.090088 13004.355469 279.082306 4674.28125 282.569702 2452.127197 289.102783 2465.195557 307.032806 5869.907227 307.094482 47724.742188 307.12323 10127.75 307.186768 4203.372559 END IONS BEGIN IONS TITLE=CCMSLIB00016345436 PEPMASS=329.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(14)4-12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h7-8,12,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1 INCHIAUX=YKYNEHBMLPXENQ-YUMQZZPRSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345436 SCANS=2409 52.275669 1847.747192 61.476379 1778.469482 63.91888 1874.020264 92.551163 3511.188721 100.075722 2197.109863 104.992317 6816.950684 108.042183 3349.911377 109.075989 4049.959717 131.721558 2373.587646 132.047592 5523.081543 134.063156 5145.066406 140.068619 9733.363281 141.071518 9134.583008 144.008682 32291.054688 162.049805 14708.871094 163.053268 12901.706055 164.067627 13771.737305 166.133698 17086.884766 168.050385 5088.345215 176.038208 3419.838867 178.05307 7077.31543 180.062912 9727.979492 184.00087 3998.951416 208.057724 586656.875 210.018921 16471.488281 223.073883 4882.770996 226.067978 31935.703125 228.029175 9556.472656 233.088928 6182.001465 240.12851 2297.720215 256.024536 27470.478516 260.110565 3005.36377 261.112274 21447.158203 279.167328 7127.307617 311.06604 35504.660156 311.1073 5970.196777 329.076996 642669.5625 329.160431 9143.183594 329.30899 3400.092529 END IONS BEGIN IONS TITLE=CCMSLIB00016345437 PEPMASS=307.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h4,6-8,12,20H,2-3,5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=ZXPWJTNNTNEFTR-ALKRTJFJSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345437 SCANS=2410 72.081528 3044.715088 74.060623 8319.797852 76.022209 5124.283691 84.044891 2881.115479 86.990402 4067.897461 90.977028 4639.324707 92.550797 9592.782227 105.00042 13944.302734 112.075821 89663.484375 112.083572 4050.422363 113.107407 9488.140625 117.070427 2892.087158 122.020081 1994.042969 122.027 88221.445312 122.035919 3755.023926 128.106903 12565.024414 130.049667 51095.242188 134.687637 2531.306885 140.047867 4970.395508 140.070358 739840.375 142.031937 49626.667969 142.12233 8160.151367 146.11734 6242.909668 156.04538 5838.072754 158.080688 10991.243164 160.13295 2802.166992 164.222763 2207.859375 170.026764 3179.469971 174.064178 3654.445068 177.850143 2260.422607 184.132523 2564.788818 186.07579 460320.96875 188.037262 112471.914062 190.053192 2557.655762 204.087021 2450.0896 216.031937 9817.230469 234.042633 157831.984375 257.185242 2854.403809 261.089508 21038.675781 266.060333 2926.13208 275.197571 4171.680664 289.084137 6731.692383 289.259644 3388.906494 293.579681 3211.854492 307.094696 89132.953125 307.127136 5003.114746 307.15097 4428.036621 307.183319 11764.438477 307.215515 3021.896484 END IONS BEGIN IONS TITLE=CCMSLIB00016345438 PEPMASS=307.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h4,6-8,12,20H,2-3,5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=ZXPWJTNNTNEFTR-ALKRTJFJSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345438 SCANS=2411 50.620762 2245.529541 50.637562 1936.582886 51.34877 2189.43042 51.827042 1632.36145 62.592682 1890.292236 69.577263 1946.89917 74.060783 2603.187744 77.884956 2137.169189 84.045097 3261.883301 84.081352 1938.28894 87.675842 2096.646729 90.976936 4012.049316 92.548264 4233.664551 92.553627 6985.740234 93.5429 1992.371338 95.095901 1754.514648 105.000893 2330.520264 109.076202 7471.586914 110.700546 2196.39502 110.887177 1958.521484 112.075882 33757.851562 122.026917 20539.857422 130.049988 10574.749023 140.059296 4461.824219 140.07048 134368.90625 140.079147 2612.960205 142.032043 11850.74707 148.964218 11810.355469 156.065155 7237.201172 164.717941 2142.117432 165.990692 89071.546875 166.005081 3021.125244 168.065201 12783.897461 172.145157 2058.468262 183.496719 2039.114746 186.075882 99482.234375 188.037384 28494.720703 190.05307 3262.249756 216.033478 3606.258301 234.042755 44535.6875 248.099136 3057.193115 251.804794 2270.135254 261.090088 13004.355469 279.082306 4674.28125 282.569702 2452.127197 289.102783 2465.195557 307.032806 5869.907227 307.094482 47724.742188 307.12323 10127.75 307.186768 4203.372559 END IONS BEGIN IONS TITLE=CCMSLIB00016345439 PEPMASS=329.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h4,6-8,12,20H,2-3,5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=ZXPWJTNNTNEFTR-ALKRTJFJSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345439 SCANS=2412 52.275669 1847.747192 61.476379 1778.469482 63.91888 1874.020264 92.551163 3511.188721 100.075722 2197.109863 104.992317 6816.950684 108.042183 3349.911377 109.075989 4049.959717 131.721558 2373.587646 132.047592 5523.081543 134.063156 5145.066406 140.068619 9733.363281 141.071518 9134.583008 144.008682 32291.054688 162.049805 14708.871094 163.053268 12901.706055 164.067627 13771.737305 166.133698 17086.884766 168.050385 5088.345215 176.038208 3419.838867 178.05307 7077.31543 180.062912 9727.979492 184.00087 3998.951416 208.057724 586656.875 210.018921 16471.488281 223.073883 4882.770996 226.067978 31935.703125 228.029175 9556.472656 233.088928 6182.001465 240.12851 2297.720215 256.024536 27470.478516 260.110565 3005.36377 261.112274 21447.158203 279.167328 7127.307617 311.06604 35504.660156 311.1073 5970.196777 329.076996 642669.5625 329.160431 9143.183594 329.30899 3400.092529 END IONS BEGIN IONS TITLE=CCMSLIB00016345440 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO6/c1-5(2-11)10-6(3-12)8(15)9(16)7(14)4-13/h2-3,5-10,13-16H,4H2,1H3/t5?,6-,7+,8+,9+/m0/s1 INCHIAUX=AUVDXPFNEALAGB-HTOGSTSBSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345440 SCANS=2413 58.06583 2298.134766 62.982552 11540.899414 67.043533 1651.774048 69.034081 3907.105957 71.982628 6055.168945 73.0112 3123.740723 74.060677 17979.423828 76.992554 1942.666992 81.034203 5297.716797 82.065773 3264.29126 83.049667 1920.322754 84.044746 4333.302246 84.080856 2077.855957 85.029007 4449.455566 86.015266 7674.78418 86.060547 8507.959961 88.076111 3893.567627 90.977142 8710.754883 92.549423 4356.719238 92.554489 3429.52002 94.065559 6572.930176 96.04467 3217.48291 97.028709 4892.297363 98.060448 8763.292969 99.044434 9596.291016 100.075996 24971.109375 101.023613 7244.419434 104.992554 23374.537109 106.59095 1959.642944 108.080887 5150.42041 110.060226 47944.734375 112.075737 15068.098633 114.055168 9481.34082 116.070824 18682.970703 116.107239 2427.919434 117.054939 5378.626465 122.060257 9237.645508 124.075737 15936.067383 126.091362 9178.598633 127.038971 15780.625977 128.070496 57493.605469 128.1064 2511.297119 132.065582 3266.612793 136.0755 30433.583984 138.054611 3642.537354 140.070404 82685.820312 143.720764 1998.579224 145.031967 13052.538086 146.063049 7080.242188 148.964355 27694.537109 152.058182 4600.794434 152.070374 73211.289062 153.055069 2379.211182 154.085999 29489.695312 157.28511 2268.297363 158.080688 6577.206543 159.828537 2021.12146 164.070496 17755.443359 170.080627 10050.193359 172.033859 6627.141602 172.096069 14789.449219 172.151535 4689.680664 172.97963 4908.374512 174.050018 9570.692383 182.080872 72762.046875 182.096909 3837.952637 190.107208 13746.976562 195.145767 3684.188477 200.091461 302311.78125 218.021683 9027.146484 218.101959 422851.6875 218.145767 3515.294434 236.032272 74511.375 236.090714 3120.019775 236.112289 44644.515625 236.136734 5458.466797 236.202698 9067.200195 246.09552 2220.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016345441 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO6/c1-5(13)2-10-6(3-11)8(15)9(16)7(14)4-12/h3,6-10,12,14-16H,2,4H2,1H3/t6-,7+,8+,9+/m0/s1 INCHIAUX=PRBVGWKGAVQNNL-JQCXWYLXSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345441 SCANS=2414 58.06583 2298.134766 62.982552 11540.899414 67.043533 1651.774048 69.034081 3907.105957 71.982628 6055.168945 73.0112 3123.740723 74.060677 17979.423828 76.992554 1942.666992 81.034203 5297.716797 82.065773 3264.29126 83.049667 1920.322754 84.044746 4333.302246 84.080856 2077.855957 85.029007 4449.455566 86.015266 7674.78418 86.060547 8507.959961 88.076111 3893.567627 90.977142 8710.754883 92.549423 4356.719238 92.554489 3429.52002 94.065559 6572.930176 96.04467 3217.48291 97.028709 4892.297363 98.060448 8763.292969 99.044434 9596.291016 100.075996 24971.109375 101.023613 7244.419434 104.992554 23374.537109 106.59095 1959.642944 108.080887 5150.42041 110.060226 47944.734375 112.075737 15068.098633 114.055168 9481.34082 116.070824 18682.970703 116.107239 2427.919434 117.054939 5378.626465 122.060257 9237.645508 124.075737 15936.067383 126.091362 9178.598633 127.038971 15780.625977 128.070496 57493.605469 128.1064 2511.297119 132.065582 3266.612793 136.0755 30433.583984 138.054611 3642.537354 140.070404 82685.820312 143.720764 1998.579224 145.031967 13052.538086 146.063049 7080.242188 148.964355 27694.537109 152.058182 4600.794434 152.070374 73211.289062 153.055069 2379.211182 154.085999 29489.695312 157.28511 2268.297363 158.080688 6577.206543 159.828537 2021.12146 164.070496 17755.443359 170.080627 10050.193359 172.033859 6627.141602 172.096069 14789.449219 172.151535 4689.680664 172.97963 4908.374512 174.050018 9570.692383 182.080872 72762.046875 182.096909 3837.952637 190.107208 13746.976562 195.145767 3684.188477 200.091461 302311.78125 218.021683 9027.146484 218.101959 422851.6875 218.145767 3515.294434 236.032272 74511.375 236.090714 3120.019775 236.112289 44644.515625 236.136734 5458.466797 236.202698 9067.200195 246.09552 2220.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016345442 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(9)4-8-6(2-3-12)7(10)11/h6,8,12H,2-4H2,1H3,(H,10,11)/t6-/m0/s1 INCHIAUX=NQIFCDDBGCRSDM-LURJTMIESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345442 SCANS=2415 56.05032 71925.867188 58.065971 11470.310547 58.99585 8673.863281 68.050247 8414.355469 70.065842 10363.34375 72.044983 11652.670898 72.081467 4814.036621 73.011253 88202.976562 73.015083 5477.878418 73.052933 43819.191406 73.084839 6163.824707 74.060692 58918.730469 75.026871 26409.435547 75.044273 5737.239746 82.065727 22871.515625 82.326202 3431.079834 84.081383 7768.623047 85.010933 9219.09375 86.990494 5782.105957 87.026787 12851.882812 88.022072 145948.4375 88.07074 3930.307617 88.076233 85916.53125 90.037643 97070.976562 92.550613 4377.175781 94.06562 17528.513672 95.073608 11147.370117 99.026733 10648.09082 100.021851 151512.65625 100.075951 8248.333984 101.042259 64013.265625 102.037498 548285.3125 102.055557 7813.959961 105.001068 17907.146484 111.026573 22078.890625 112.075851 156731.359375 113.042023 8183.032715 114.091667 6848.520996 115.021767 8494.848633 117.070068 8567.123047 118.068604 324339.25 127.12294 5141.928223 128.033005 34303.507812 128.037521 21539.984375 128.052811 4412955.5 128.072601 27857.142578 128.078079 9250.833008 128.083649 5331.827637 128.126129 15883.548828 129.036743 60803.742188 132.065887 3805.44873 133.031342 6298.030273 134.026871 412155.625 134.037613 5886.188965 134.309052 5768.357422 140.069839 4437.505371 146.063217 1436681.375 153.099564 19850.091797 156.047333 7230.624512 158.080765 7456.97998 160.152206 8172.36377 164.073654 19831.611328 174.008621 7912.020508 174.026672 47880.425781 174.033859 35430.878906 174.058121 6693536.0 174.083206 30031.017578 174.090607 55657.65625 192.068558 1308283.25 192.098083 7069.755371 192.104736 14029.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016345443 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C7H13NO3S/c1-5(4-9)8-6(2-3-12)7(10)11/h4-6,8,12H,2-3H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=WHDJSPUTDDKWJT-GDVGLLTNSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345443 SCANS=2416 56.05032 71925.867188 58.065971 11470.310547 58.99585 8673.863281 68.050247 8414.355469 70.065842 10363.34375 72.044983 11652.670898 72.081467 4814.036621 73.011253 88202.976562 73.015083 5477.878418 73.052933 43819.191406 73.084839 6163.824707 74.060692 58918.730469 75.026871 26409.435547 75.044273 5737.239746 82.065727 22871.515625 82.326202 3431.079834 84.081383 7768.623047 85.010933 9219.09375 86.990494 5782.105957 87.026787 12851.882812 88.022072 145948.4375 88.07074 3930.307617 88.076233 85916.53125 90.037643 97070.976562 92.550613 4377.175781 94.06562 17528.513672 95.073608 11147.370117 99.026733 10648.09082 100.021851 151512.65625 100.075951 8248.333984 101.042259 64013.265625 102.037498 548285.3125 102.055557 7813.959961 105.001068 17907.146484 111.026573 22078.890625 112.075851 156731.359375 113.042023 8183.032715 114.091667 6848.520996 115.021767 8494.848633 117.070068 8567.123047 118.068604 324339.25 127.12294 5141.928223 128.033005 34303.507812 128.037521 21539.984375 128.052811 4412955.5 128.072601 27857.142578 128.078079 9250.833008 128.083649 5331.827637 128.126129 15883.548828 129.036743 60803.742188 132.065887 3805.44873 133.031342 6298.030273 134.026871 412155.625 134.037613 5886.188965 134.309052 5768.357422 140.069839 4437.505371 146.063217 1436681.375 153.099564 19850.091797 156.047333 7230.624512 158.080765 7456.97998 160.152206 8172.36377 164.073654 19831.611328 174.008621 7912.020508 174.026672 47880.425781 174.033859 35430.878906 174.058121 6693536.0 174.083206 30031.017578 174.090607 55657.65625 192.068558 1308283.25 192.098083 7069.755371 192.104736 14029.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016345444 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(13)6-12(2)4-3-9-5-10-7-11-9/h5,7H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=GALOTCZMQQYGRU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345444 SCANS=2417 54.321602 49300.425781 58.065979 111944.328125 68.050201 299774.46875 82.065582 96937.898438 86.060516 426452.375 92.547043 57900.023438 92.552361 114026.429688 95.060577 163209.109375 97.076424 9297210.0 100.07608 159331.71875 109.076248 34767768.0 109.088638 166510.171875 109.091789 266692.6875 110.083992 242232.1875 123.055168 63124.417969 123.091087 78737.523438 125.071213 408159.875 135.091583 290917.46875 139.711761 66835.882812 152.117737 440296.40625 164.104095 89864.882812 164.118134 2172871.0 164.12941 64057.4375 165.1017 437908.53125 182.095474 393676.9375 182.128586 61994352.0 182.163147 829914.8125 182.181396 124508.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016345445 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(13)6-12(2)4-3-9-5-10-7-11-9/h5,7H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=GALOTCZMQQYGRU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345445 SCANS=2418 54.799301 15560.908203 58.06599 47305.621094 68.050232 111840.484375 68.149689 19380.451172 74.418747 21961.296875 77.022743 48498.265625 77.802803 26628.869141 82.065552 48429.527344 82.307869 19930.630859 86.060669 254277.6875 86.09713 40882.988281 87.749969 19769.130859 92.547379 21317.076172 92.552803 51137.644531 95.060768 58191.378906 97.076424 3851695.0 100.075928 155031.640625 109.060699 85706.953125 109.063812 53249.707031 109.076279 12504528.0 109.088692 82061.140625 109.091667 94877.5625 110.083977 61777.863281 121.075722 20746.822266 123.055 31843.546875 123.091621 30183.875 124.075539 27922.488281 124.085983 24420.017578 125.071167 132439.15625 126.102768 29700.0625 135.091476 65648.648438 143.154068 78192.804688 147.063034 22335.34375 147.09137 31321.322266 152.117828 125451.71875 156.791336 22305.765625 164.118073 629539.5625 165.101898 157161.78125 176.397812 21326.044922 180.112137 20905.582031 182.085571 56842.929688 182.094788 130932.90625 182.10173 88533.09375 182.128616 20431772.0 182.16333 384731.46875 182.190765 28110.802734 201.455566 20849.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345446 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(13)6-12(2)4-3-9-5-10-7-11-9/h5,7H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=GALOTCZMQQYGRU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345446 SCANS=2419 51.401859 73153.492188 58.065941 95896.765625 65.731888 76507.054688 66.226898 65709.921875 68.050171 403564.59375 69.517258 65383.320312 86.012657 77854.59375 86.060593 1203907.375 91.830063 78554.59375 92.551666 152713.84375 95.060921 190694.75 95.601303 93632.273438 96.068657 107201.804688 97.076408 19220966.0 100.076302 491324.34375 109.060768 403409.84375 109.063942 274769.84375 109.076263 47557932.0 109.091766 312315.5625 110.084084 290343.25 123.091438 150537.84375 125.070602 414200.75 128.631943 90583.601562 135.091888 134048.546875 138.102432 95838.726562 152.117783 184424.4375 156.136093 94832.585938 164.118011 1476035.875 165.101852 390980.65625 176.055023 86515.054688 180.757889 78073.257812 182.085648 205545.40625 182.095306 592464.4375 182.101898 524932.5 182.128586 74952720.0 182.155518 332269.59375 182.162186 509309.09375 182.180969 152483.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016345447 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(13)6-12(2)4-3-9-5-10-7-11-9/h5,7H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=GALOTCZMQQYGRU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345447 SCANS=2420 50.63866 19619.529297 54.94241 21689.798828 58.06601 29224.65625 61.158089 21015.289062 65.579117 23522.458984 68.050194 125328.296875 81.045143 25778.046875 86.060661 137624.28125 91.298897 22619.339844 92.54776 38042.5625 92.553993 117229.804688 95.060883 24140.591797 97.076439 3008557.5 106.219009 25700.644531 109.060791 95274.304688 109.076279 12266340.0 109.091766 90110.921875 110.084183 67364.554688 123.055367 45594.09375 123.091698 64216.78125 125.070953 103262.554688 133.600998 25097.15625 135.091751 80055.109375 147.091568 38041.804688 152.117966 130503.90625 164.118042 805848.6875 165.101608 161892.6875 169.285187 21815.464844 182.095428 143244.75 182.128632 20345666.0 182.154831 73100.882812 182.162308 159489.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016345448 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(6-13)12(2)4-3-9-5-10-7-11-9/h5-8H,3-4H2,1-2H3,(H,10,11) INCHIAUX=YKCYWZCYFKHTCL-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345448 SCANS=2421 54.321602 49300.425781 58.065979 111944.328125 68.050201 299774.46875 82.065582 96937.898438 86.060516 426452.375 92.547043 57900.023438 92.552361 114026.429688 95.060577 163209.109375 97.076424 9297210.0 100.07608 159331.71875 109.076248 34767768.0 109.088638 166510.171875 109.091789 266692.6875 110.083992 242232.1875 123.055168 63124.417969 123.091087 78737.523438 125.071213 408159.875 135.091583 290917.46875 139.711761 66835.882812 152.117737 440296.40625 164.104095 89864.882812 164.118134 2172871.0 164.12941 64057.4375 165.1017 437908.53125 182.095474 393676.9375 182.128586 61994352.0 182.163147 829914.8125 182.181396 124508.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016345449 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(6-13)12(2)4-3-9-5-10-7-11-9/h5-8H,3-4H2,1-2H3,(H,10,11) INCHIAUX=YKCYWZCYFKHTCL-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345449 SCANS=2422 54.799301 15560.908203 58.06599 47305.621094 68.050232 111840.484375 68.149689 19380.451172 74.418747 21961.296875 77.022743 48498.265625 77.802803 26628.869141 82.065552 48429.527344 82.307869 19930.630859 86.060669 254277.6875 86.09713 40882.988281 87.749969 19769.130859 92.547379 21317.076172 92.552803 51137.644531 95.060768 58191.378906 97.076424 3851695.0 100.075928 155031.640625 109.060699 85706.953125 109.063812 53249.707031 109.076279 12504528.0 109.088692 82061.140625 109.091667 94877.5625 110.083977 61777.863281 121.075722 20746.822266 123.055 31843.546875 123.091621 30183.875 124.075539 27922.488281 124.085983 24420.017578 125.071167 132439.15625 126.102768 29700.0625 135.091476 65648.648438 143.154068 78192.804688 147.063034 22335.34375 147.09137 31321.322266 152.117828 125451.71875 156.791336 22305.765625 164.118073 629539.5625 165.101898 157161.78125 176.397812 21326.044922 180.112137 20905.582031 182.085571 56842.929688 182.094788 130932.90625 182.10173 88533.09375 182.128616 20431772.0 182.16333 384731.46875 182.190765 28110.802734 201.455566 20849.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345450 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(6-13)12(2)4-3-9-5-10-7-11-9/h5-8H,3-4H2,1-2H3,(H,10,11) INCHIAUX=YKCYWZCYFKHTCL-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345450 SCANS=2423 51.401859 73153.492188 58.065941 95896.765625 65.731888 76507.054688 66.226898 65709.921875 68.050171 403564.59375 69.517258 65383.320312 86.012657 77854.59375 86.060593 1203907.375 91.830063 78554.59375 92.551666 152713.84375 95.060921 190694.75 95.601303 93632.273438 96.068657 107201.804688 97.076408 19220966.0 100.076302 491324.34375 109.060768 403409.84375 109.063942 274769.84375 109.076263 47557932.0 109.091766 312315.5625 110.084084 290343.25 123.091438 150537.84375 125.070602 414200.75 128.631943 90583.601562 135.091888 134048.546875 138.102432 95838.726562 152.117783 184424.4375 156.136093 94832.585938 164.118011 1476035.875 165.101852 390980.65625 176.055023 86515.054688 180.757889 78073.257812 182.085648 205545.40625 182.095306 592464.4375 182.101898 524932.5 182.128586 74952720.0 182.155518 332269.59375 182.162186 509309.09375 182.180969 152483.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016345451 PEPMASS=182.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O/c1-8(6-13)12(2)4-3-9-5-10-7-11-9/h5-8H,3-4H2,1-2H3,(H,10,11) INCHIAUX=YKCYWZCYFKHTCL-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345451 SCANS=2424 50.63866 19619.529297 54.94241 21689.798828 58.06601 29224.65625 61.158089 21015.289062 65.579117 23522.458984 68.050194 125328.296875 81.045143 25778.046875 86.060661 137624.28125 91.298897 22619.339844 92.54776 38042.5625 92.553993 117229.804688 95.060883 24140.591797 97.076439 3008557.5 106.219009 25700.644531 109.060791 95274.304688 109.076279 12266340.0 109.091766 90110.921875 110.084183 67364.554688 123.055367 45594.09375 123.091698 64216.78125 125.070953 103262.554688 133.600998 25097.15625 135.091751 80055.109375 147.091568 38041.804688 152.117966 130503.90625 164.118042 805848.6875 165.101608 161892.6875 169.285187 21815.464844 182.095428 143244.75 182.128632 20345666.0 182.154831 73100.882812 182.162308 159489.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016345452 PEPMASS=226.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4-7,9,12H,3H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=CLFZCPBTCAOCCQ-NETXQHHPSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345452 SCANS=2425 53.93248 1646.671387 56.460018 1713.189453 58.06591 6478.17041 59.06115 14276.162109 60.24382 1904.789062 83.060989 5254.714844 86.0606 4126.900879 91.170982 1935.997192 91.789818 2536.102539 92.551826 5028.421875 95.060753 14320.387695 96.062187 4257.141113 96.068581 134016.390625 97.076393 84957.164062 101.107674 62063.476562 109.076263 120353.03125 110.071442 28021.90625 111.056023 2569.976562 112.076141 5890.89209 117.980003 3633.070557 123.091393 2423.33667 124.086937 799811.625 124.105461 4525.104004 124.116859 2986.891602 125.070923 27328.464844 125.079018 2853.54248 125.085449 4902.653809 125.094742 119471.296875 125.61554 3079.655029 126.091507 18759.720703 126.102524 98115.195312 128.052872 3448.912598 130.048828 26944.208984 130.085999 14684.805664 134.026627 2343.606201 136.022095 3993.408936 138.102402 96866.515625 140.645462 2190.128174 141.065887 3066.87915 148.058289 3626.157471 150.054642 5462.608887 152.094177 10495.671875 153.06572 52206.367188 153.102112 9746.638672 154.072952 11019.336914 155.081528 15320.12793 161.969284 8773.706055 164.118362 6234.321289 165.102127 6482.643066 166.119827 4738.705566 166.133636 78930.492188 174.058105 2841.102051 176.053345 25421.515625 180.112991 6670.995117 181.144165 4459.365723 182.128555 296701.125 190.114273 52613.167969 190.132965 15288.883789 191.231979 2119.672363 194.063736 4103.762207 208.08017 5345.571777 208.107437 19368.859375 208.124817 89871.789062 208.14418 171389.578125 208.164581 5340.31543 226.071671 5530.348145 226.118118 930234.8125 226.154892 47836.695312 226.202332 248634.953125 226.250427 3306.041504 END IONS BEGIN IONS TITLE=CCMSLIB00016345453 PEPMASS=226.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4-7,9,12H,3H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=CLFZCPBTCAOCCQ-NETXQHHPSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345453 SCANS=2426 50.700279 1940.974121 51.59483 2179.387207 53.57943 2420.946777 56.528721 4619.838379 63.26717 2502.719971 72.747337 2294.681641 81.045441 5274.567871 83.060921 11743.765625 86.060654 12917.865234 86.216042 3298.940186 90.939362 2618.614746 90.977112 70535.617188 92.549187 4313.105469 95.060707 15445.907227 96.068611 310080.0625 97.076424 167098.046875 99.420303 2433.061768 109.06868 3490.649658 109.076309 164744.28125 109.083946 5489.26416 110.071548 61504.457031 110.083794 3837.460449 111.436607 3035.449951 121.075928 4984.920898 123.09169 3878.798584 124.067848 11234.980469 124.086983 1711502.375 124.111214 5674.556152 125.07106 57478.574219 125.094757 275436.53125 126.102417 3678.764404 130.04982 14817.678711 130.085754 5181.825684 133.075729 3999.251221 135.05513 3332.365479 137.070465 4078.005859 138.102478 4524.176758 141.065811 11120.645508 141.102173 2964.224609 144.101883 5891.354492 147.091385 4574.933105 150.054657 14238.056641 152.094086 19698.041016 153.065674 120859.054688 153.102066 18477.894531 154.073471 42778.476562 155.081467 33698.589844 155.117081 7331.98584 158.964401 17671.478516 161.968536 3861.770752 162.102356 5252.117676 163.673615 2796.01709 164.118042 9529.65918 165.101532 13903.601562 180.112991 11214.225586 182.128601 505523.78125 182.998428 3028.537842 208.10762 43381.765625 208.125397 5157.433594 226.072205 15504.227539 226.081284 12704.013672 226.11824 2030427.0 226.154922 44613.921875 226.190765 7435.931152 226.206192 5272.46582 234.983521 2949.469482 END IONS BEGIN IONS TITLE=CCMSLIB00016345454 PEPMASS=226.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4-7,9,12H,3H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=CLFZCPBTCAOCCQ-NETXQHHPSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345454 SCANS=2427 51.06234 3115.841553 56.52877 5942.776855 57.56805 2825.332764 58.10252 2741.84668 72.081718 3686.194092 83.060913 14582.666992 86.061081 3944.254395 90.977158 2550.448242 92.55191 6945.443848 95.060593 19417.640625 95.920967 2757.760498 96.068604 386700.5 97.070091 4973.878906 97.076424 127257.945312 105.070107 4602.418945 107.060333 3509.442871 109.065071 4259.973633 109.076271 239404.171875 109.083817 6453.420898 110.071533 58540.988281 110.083893 8286.012695 114.956543 3689.309326 116.972481 3161.595215 117.97982 16095.644531 121.076073 13438.510742 123.091827 9563.992188 124.086983 1246085.0 124.105423 7307.905762 125.070992 67105.84375 125.079643 7572.398926 125.09478 241919.890625 126.102669 41790.289062 130.049606 5873.934082 132.966736 4779.373047 133.07605 6825.660156 135.055313 4198.400879 135.091751 22859.667969 137.070801 3628.659912 137.107101 5863.371094 138.052856 4441.901855 138.078934 18418.730469 139.075638 6959.265137 139.086456 134869.25 139.987991 3214.408203 140.99556 7376.117676 141.065659 14494.289062 141.101166 4109.50293 143.958221 4028.930908 147.091614 8976.779297 150.055191 4711.708496 150.639648 3044.576172 152.094833 6707.1875 152.117569 6977.416016 153.06572 118023.054688 153.078049 6420.680176 153.102219 19901.300781 154.073456 23744.25 155.081284 19136.306641 161.969437 31774.417969 162.006622 10403.839844 162.102081 9508.177734 164.118088 39848.644531 165.101791 17507.255859 179.979645 6486.858887 180.113098 26383.296875 182.128601 739114.6875 184.985687 5473.90332 208.107819 57964.246094 208.124893 4989.943848 226.072113 14549.083008 226.118256 2313605.0 226.206558 6338.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016345455 PEPMASS=226.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-6,9,12H,3-4H2,1-2H3,(H,15,16)/t9-/m0/s1 INCHIAUX=OFINKLKEDUZYSS-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345455 SCANS=2428 53.93248 1646.671387 56.460018 1713.189453 58.06591 6478.17041 59.06115 14276.162109 60.24382 1904.789062 83.060989 5254.714844 86.0606 4126.900879 91.170982 1935.997192 91.789818 2536.102539 92.551826 5028.421875 95.060753 14320.387695 96.062187 4257.141113 96.068581 134016.390625 97.076393 84957.164062 101.107674 62063.476562 109.076263 120353.03125 110.071442 28021.90625 111.056023 2569.976562 112.076141 5890.89209 117.980003 3633.070557 123.091393 2423.33667 124.086937 799811.625 124.105461 4525.104004 124.116859 2986.891602 125.070923 27328.464844 125.079018 2853.54248 125.085449 4902.653809 125.094742 119471.296875 125.61554 3079.655029 126.091507 18759.720703 126.102524 98115.195312 128.052872 3448.912598 130.048828 26944.208984 130.085999 14684.805664 134.026627 2343.606201 136.022095 3993.408936 138.102402 96866.515625 140.645462 2190.128174 141.065887 3066.87915 148.058289 3626.157471 150.054642 5462.608887 152.094177 10495.671875 153.06572 52206.367188 153.102112 9746.638672 154.072952 11019.336914 155.081528 15320.12793 161.969284 8773.706055 164.118362 6234.321289 165.102127 6482.643066 166.119827 4738.705566 166.133636 78930.492188 174.058105 2841.102051 176.053345 25421.515625 180.112991 6670.995117 181.144165 4459.365723 182.128555 296701.125 190.114273 52613.167969 190.132965 15288.883789 191.231979 2119.672363 194.063736 4103.762207 208.08017 5345.571777 208.107437 19368.859375 208.124817 89871.789062 208.14418 171389.578125 208.164581 5340.31543 226.071671 5530.348145 226.118118 930234.8125 226.154892 47836.695312 226.202332 248634.953125 226.250427 3306.041504 END IONS BEGIN IONS TITLE=CCMSLIB00016345456 PEPMASS=226.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-6,9,12H,3-4H2,1-2H3,(H,15,16)/t9-/m0/s1 INCHIAUX=OFINKLKEDUZYSS-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345456 SCANS=2429 50.700279 1940.974121 51.59483 2179.387207 53.57943 2420.946777 56.528721 4619.838379 63.26717 2502.719971 72.747337 2294.681641 81.045441 5274.567871 83.060921 11743.765625 86.060654 12917.865234 86.216042 3298.940186 90.939362 2618.614746 90.977112 70535.617188 92.549187 4313.105469 95.060707 15445.907227 96.068611 310080.0625 97.076424 167098.046875 99.420303 2433.061768 109.06868 3490.649658 109.076309 164744.28125 109.083946 5489.26416 110.071548 61504.457031 110.083794 3837.460449 111.436607 3035.449951 121.075928 4984.920898 123.09169 3878.798584 124.067848 11234.980469 124.086983 1711502.375 124.111214 5674.556152 125.07106 57478.574219 125.094757 275436.53125 126.102417 3678.764404 130.04982 14817.678711 130.085754 5181.825684 133.075729 3999.251221 135.05513 3332.365479 137.070465 4078.005859 138.102478 4524.176758 141.065811 11120.645508 141.102173 2964.224609 144.101883 5891.354492 147.091385 4574.933105 150.054657 14238.056641 152.094086 19698.041016 153.065674 120859.054688 153.102066 18477.894531 154.073471 42778.476562 155.081467 33698.589844 155.117081 7331.98584 158.964401 17671.478516 161.968536 3861.770752 162.102356 5252.117676 163.673615 2796.01709 164.118042 9529.65918 165.101532 13903.601562 180.112991 11214.225586 182.128601 505523.78125 182.998428 3028.537842 208.10762 43381.765625 208.125397 5157.433594 226.072205 15504.227539 226.081284 12704.013672 226.11824 2030427.0 226.154922 44613.921875 226.190765 7435.931152 226.206192 5272.46582 234.983521 2949.469482 END IONS BEGIN IONS TITLE=CCMSLIB00016345457 PEPMASS=226.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H15N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-6,9,12H,3-4H2,1-2H3,(H,15,16)/t9-/m0/s1 INCHIAUX=OFINKLKEDUZYSS-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345457 SCANS=2430 51.06234 3115.841553 56.52877 5942.776855 57.56805 2825.332764 58.10252 2741.84668 72.081718 3686.194092 83.060913 14582.666992 86.061081 3944.254395 90.977158 2550.448242 92.55191 6945.443848 95.060593 19417.640625 95.920967 2757.760498 96.068604 386700.5 97.070091 4973.878906 97.076424 127257.945312 105.070107 4602.418945 107.060333 3509.442871 109.065071 4259.973633 109.076271 239404.171875 109.083817 6453.420898 110.071533 58540.988281 110.083893 8286.012695 114.956543 3689.309326 116.972481 3161.595215 117.97982 16095.644531 121.076073 13438.510742 123.091827 9563.992188 124.086983 1246085.0 124.105423 7307.905762 125.070992 67105.84375 125.079643 7572.398926 125.09478 241919.890625 126.102669 41790.289062 130.049606 5873.934082 132.966736 4779.373047 133.07605 6825.660156 135.055313 4198.400879 135.091751 22859.667969 137.070801 3628.659912 137.107101 5863.371094 138.052856 4441.901855 138.078934 18418.730469 139.075638 6959.265137 139.086456 134869.25 139.987991 3214.408203 140.99556 7376.117676 141.065659 14494.289062 141.101166 4109.50293 143.958221 4028.930908 147.091614 8976.779297 150.055191 4711.708496 150.639648 3044.576172 152.094833 6707.1875 152.117569 6977.416016 153.06572 118023.054688 153.078049 6420.680176 153.102219 19901.300781 154.073456 23744.25 155.081284 19136.306641 161.969437 31774.417969 162.006622 10403.839844 162.102081 9508.177734 164.118088 39848.644531 165.101791 17507.255859 179.979645 6486.858887 180.113098 26383.296875 182.128601 739114.6875 184.985687 5473.90332 208.107819 57964.246094 208.124893 4989.943848 226.072113 14549.083008 226.118256 2313605.0 226.206558 6338.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016345458 PEPMASS=148.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(C)=O INCHI=InChI=1S/C6H13NOS/c1-6(8)5-7-3-4-9-2/h7H,3-5H2,1-2H3 INCHIAUX=FIFKFPXWYJZMCN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345458 SCANS=2431 56.05043 47481.449219 56.693249 27439.857422 58.06601 99277.929688 60.593788 33619.90625 61.011452 834581.0 68.72924 33025.4375 70.065826 631361.8125 73.011307 167789.96875 73.076637 41002.796875 75.018173 53625.445312 75.02697 10576135.0 84.076263 82246.609375 84.081299 1633432.5 86.096962 342847.40625 88.07621 5210670.5 89.006104 212425.75 90.03772 69412.523438 90.074768 50656.128906 91.087021 113483.976562 92.090202 77729.421875 92.550652 46360.007812 99.02681 228099.671875 102.037529 4051364.75 102.044647 49650.207031 106.106003 45836.386719 109.536148 36111.527344 110.381447 41179.488281 114.090981 45267.929688 115.045326 364414.71875 116.053001 99327.085938 117.030067 24076.658203 117.03701 1142403.125 125.921066 41243.03125 127.96373 34711.257812 130.025589 47764.304688 130.037018 69805.15625 130.048279 278874.46875 130.052399 275421.0 130.068466 39067308.0 130.084717 184519.28125 130.088623 241647.765625 130.09462 112370.898438 130.105881 74652.75 130.12265 282664.0625 148.028763 36897.679688 148.078857 6750231.5 148.11467 90911.257812 148.120453 62047.488281 148.132965 1517283.75 148.151688 256902.96875 152.012833 38733.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016345459 PEPMASS=148.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(C)=O INCHI=InChI=1S/C6H13NOS/c1-6(8)5-7-3-4-9-2/h7H,3-5H2,1-2H3 INCHIAUX=FIFKFPXWYJZMCN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345459 SCANS=2432 58.99559 9517.569336 60.003639 7776.913574 61.011459 7602.372559 70.065857 10969.44043 72.08149 22932.191406 73.065529 13510.381836 73.07666 7992.334473 74.080093 6511.945312 75.010239 10404.704102 75.018013 42299.839844 75.026962 7318943.5 75.033867 35082.277344 75.035873 47397.945312 75.040771 8079.057129 84.081169 27458.5625 88.022087 26561.642578 88.076172 63838.65625 89.107933 6976.101562 90.111 12642.204102 91.086998 87359.945312 92.084358 12818.379883 92.090401 66745.257812 92.550568 8659.759766 98.09687 27888.648438 100.076042 14032.161133 102.037468 74763.625 102.080688 13220.71582 102.092087 5814.808594 112.463043 5644.875977 115.045227 16331.106445 116.053001 193170.671875 116.10717 69842.671875 130.06842 984048.3125 130.11319 13451.660156 130.122604 30504.169922 148.060638 6308.713379 148.078781 146463.046875 148.089432 9008.023438 148.122131 118309.539062 148.133072 180797.46875 148.152237 129922.546875 157.69812 5740.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016345460 PEPMASS=148.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C=O INCHI=InChI=1S/C6H13NOS/c1-6(5-8)7-3-4-9-2/h5-7H,3-4H2,1-2H3 INCHIAUX=HLMPHJHNCIWVKI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345460 SCANS=2433 56.05043 47481.449219 56.693249 27439.857422 58.06601 99277.929688 60.593788 33619.90625 61.011452 834581.0 68.72924 33025.4375 70.065826 631361.8125 73.011307 167789.96875 73.076637 41002.796875 75.018173 53625.445312 75.02697 10576135.0 84.076263 82246.609375 84.081299 1633432.5 86.096962 342847.40625 88.07621 5210670.5 89.006104 212425.75 90.03772 69412.523438 90.074768 50656.128906 91.087021 113483.976562 92.090202 77729.421875 92.550652 46360.007812 99.02681 228099.671875 102.037529 4051364.75 102.044647 49650.207031 106.106003 45836.386719 109.536148 36111.527344 110.381447 41179.488281 114.090981 45267.929688 115.045326 364414.71875 116.053001 99327.085938 117.030067 24076.658203 117.03701 1142403.125 125.921066 41243.03125 127.96373 34711.257812 130.025589 47764.304688 130.037018 69805.15625 130.048279 278874.46875 130.052399 275421.0 130.068466 39067308.0 130.084717 184519.28125 130.088623 241647.765625 130.09462 112370.898438 130.105881 74652.75 130.12265 282664.0625 148.028763 36897.679688 148.078857 6750231.5 148.11467 90911.257812 148.120453 62047.488281 148.132965 1517283.75 148.151688 256902.96875 152.012833 38733.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016345461 PEPMASS=148.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C=O INCHI=InChI=1S/C6H13NOS/c1-6(5-8)7-3-4-9-2/h5-7H,3-4H2,1-2H3 INCHIAUX=HLMPHJHNCIWVKI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345461 SCANS=2434 58.99559 9517.569336 60.003639 7776.913574 61.011459 7602.372559 70.065857 10969.44043 72.08149 22932.191406 73.065529 13510.381836 73.07666 7992.334473 74.080093 6511.945312 75.010239 10404.704102 75.018013 42299.839844 75.026962 7318943.5 75.033867 35082.277344 75.035873 47397.945312 75.040771 8079.057129 84.081169 27458.5625 88.022087 26561.642578 88.076172 63838.65625 89.107933 6976.101562 90.111 12642.204102 91.086998 87359.945312 92.084358 12818.379883 92.090401 66745.257812 92.550568 8659.759766 98.09687 27888.648438 100.076042 14032.161133 102.037468 74763.625 102.080688 13220.71582 102.092087 5814.808594 112.463043 5644.875977 115.045227 16331.106445 116.053001 193170.671875 116.10717 69842.671875 130.06842 984048.3125 130.11319 13451.660156 130.122604 30504.169922 148.060638 6308.713379 148.078781 146463.046875 148.089432 9008.023438 148.122131 118309.539062 148.133072 180797.46875 148.152237 129922.546875 157.69812 5740.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016345462 PEPMASS=187.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C=O INCHI=InChI=1S/C9H18N2O2/c1-8(7-12)10-5-3-4-6-11-9(2)13/h7-8,10H,3-6H2,1-2H3,(H,11,13) INCHIAUX=QMPUKTBRSXROFM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345462 SCANS=2435 50.237518 10170.973633 55.055389 14088.585938 55.7048 9845.241211 57.07082 16329.291992 58.063728 11327.311523 58.066231 37466.148438 59.050091 11032.738281 60.045292 20319.953125 70.06601 40935.601562 70.749786 10218.617188 70.86013 11091.051758 71.074081 13381.229492 72.045128 174275.625 72.073082 42090.351562 72.081467 4328824.0 74.060699 25452.236328 75.631317 11371.21875 84.081673 38165.691406 86.060516 20997.681641 86.096947 1405222.875 88.075996 74823.585938 92.55043 40621.25 98.09671 96734.0 100.11245 355311.28125 102.091873 60674.726562 106.938431 12863.713867 112.11232 31616.978516 114.074966 18096.146484 114.091522 3516889.0 114.128357 16740.957031 116.107094 286229.28125 116.115334 12160.704102 116.143387 69998.726562 124.112213 45850.773438 126.114754 16251.578125 126.127373 28294.878906 127.123131 23633.378906 128.098633 12796.827148 128.106979 743288.3125 129.138733 35995.339844 130.112167 23841.517578 130.114685 21842.888672 130.122574 1579903.75 130.15947 12872.423828 140.106964 38443.148438 141.110336 177041.328125 141.138382 28788.623047 142.122665 112663.164062 142.159103 14294.594727 144.138062 26617.490234 145.133514 25411.804688 154.147583 25856.517578 156.138855 17259.097656 156.174561 161714.375 159.148804 208242.34375 164.518646 11874.330078 169.133255 64728.425781 169.169815 34237.355469 170.118027 58614.945312 170.160233 57216.101562 170.167099 56890.449219 170.178452 115111.890625 170.190063 7224895.5 170.228775 20584.910156 185.164841 178044.953125 187.116684 62481.703125 187.144394 3107393.25 187.180237 17757142.0 187.215591 1487777.375 187.234222 9480.458984 204.883087 12724.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016345463 PEPMASS=187.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C=O INCHI=InChI=1S/C9H18N2O2/c1-8(7-12)10-5-3-4-6-11-9(2)13/h7-8,10H,3-6H2,1-2H3,(H,11,13) INCHIAUX=QMPUKTBRSXROFM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345463 SCANS=2436 55.055229 37196.554688 56.050289 28304.429688 58.06596 31595.152344 59.049881 72041.804688 60.04517 82338.734375 66.948303 18376.015625 70.065819 61363.109375 71.057518 26305.220703 71.061111 351261.34375 72.045082 871224.75 72.049141 34172.199219 72.077377 34041.96875 72.081467 1150351.625 72.085617 25539.666016 74.060699 120622.421875 82.834183 24710.001953 84.056183 71212.976562 84.081413 53367.949219 85.076637 41624.332031 86.055367 20626.001953 86.060501 81344.570312 86.096916 510087.78125 87.092194 65392.039062 88.076187 50823.890625 92.553596 52769.449219 94.839531 22722.080078 96.080673 24394.419922 98.096603 65197.882812 99.092033 97631.210938 100.075523 25334.640625 100.099663 57530.339844 100.112511 249944.125 102.091721 61767.671875 106.25074 22066.730469 110.096809 41770.960938 112.07576 47505.585938 112.11219 146626.328125 112.336517 23526.613281 114.074989 122740.929688 114.078072 68693.765625 114.091537 15913247.0 114.104431 91180.8125 114.108093 119929.71875 114.12767 34129.699219 115.086967 41747.929688 116.107079 217991.859375 127.086327 40072.105469 127.122978 101945.59375 128.106995 3497399.75 129.102219 1134688.375 129.138611 54545.375 130.122543 850749.5625 131.154327 33673.207031 141.110062 75771.375 142.122116 39268.1875 145.133377 110529.867188 159.094391 29293.380859 159.148697 70466.007812 169.133347 390926.90625 169.169449 48077.023438 170.117279 276150.625 170.189407 58705.222656 185.164856 69173.101562 187.089264 54053.871094 187.098801 26084.279297 187.109039 82289.789062 187.115387 43046.769531 187.143906 13929165.0 187.180161 8518395.0 187.206635 45834.652344 187.215286 103704.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016345464 PEPMASS=187.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)7-10-5-3-4-6-11-9(2)13/h10H,3-7H2,1-2H3,(H,11,13) INCHIAUX=BKNMVTQMZISHEJ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345464 SCANS=2437 50.237518 10170.973633 55.055389 14088.585938 55.7048 9845.241211 57.07082 16329.291992 58.063728 11327.311523 58.066231 37466.148438 59.050091 11032.738281 60.045292 20319.953125 70.06601 40935.601562 70.749786 10218.617188 70.86013 11091.051758 71.074081 13381.229492 72.045128 174275.625 72.073082 42090.351562 72.081467 4328824.0 74.060699 25452.236328 75.631317 11371.21875 84.081673 38165.691406 86.060516 20997.681641 86.096947 1405222.875 88.075996 74823.585938 92.55043 40621.25 98.09671 96734.0 100.11245 355311.28125 102.091873 60674.726562 106.938431 12863.713867 112.11232 31616.978516 114.074966 18096.146484 114.091522 3516889.0 114.128357 16740.957031 116.107094 286229.28125 116.115334 12160.704102 116.143387 69998.726562 124.112213 45850.773438 126.114754 16251.578125 126.127373 28294.878906 127.123131 23633.378906 128.098633 12796.827148 128.106979 743288.3125 129.138733 35995.339844 130.112167 23841.517578 130.114685 21842.888672 130.122574 1579903.75 130.15947 12872.423828 140.106964 38443.148438 141.110336 177041.328125 141.138382 28788.623047 142.122665 112663.164062 142.159103 14294.594727 144.138062 26617.490234 145.133514 25411.804688 154.147583 25856.517578 156.138855 17259.097656 156.174561 161714.375 159.148804 208242.34375 164.518646 11874.330078 169.133255 64728.425781 169.169815 34237.355469 170.118027 58614.945312 170.160233 57216.101562 170.167099 56890.449219 170.178452 115111.890625 170.190063 7224895.5 170.228775 20584.910156 185.164841 178044.953125 187.116684 62481.703125 187.144394 3107393.25 187.180237 17757142.0 187.215591 1487777.375 187.234222 9480.458984 204.883087 12724.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016345465 PEPMASS=187.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCNC(C)=O INCHI=InChI=1S/C9H18N2O2/c1-8(12)7-10-5-3-4-6-11-9(2)13/h10H,3-7H2,1-2H3,(H,11,13) INCHIAUX=BKNMVTQMZISHEJ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345465 SCANS=2438 55.055229 37196.554688 56.050289 28304.429688 58.06596 31595.152344 59.049881 72041.804688 60.04517 82338.734375 66.948303 18376.015625 70.065819 61363.109375 71.057518 26305.220703 71.061111 351261.34375 72.045082 871224.75 72.049141 34172.199219 72.077377 34041.96875 72.081467 1150351.625 72.085617 25539.666016 74.060699 120622.421875 82.834183 24710.001953 84.056183 71212.976562 84.081413 53367.949219 85.076637 41624.332031 86.055367 20626.001953 86.060501 81344.570312 86.096916 510087.78125 87.092194 65392.039062 88.076187 50823.890625 92.553596 52769.449219 94.839531 22722.080078 96.080673 24394.419922 98.096603 65197.882812 99.092033 97631.210938 100.075523 25334.640625 100.099663 57530.339844 100.112511 249944.125 102.091721 61767.671875 106.25074 22066.730469 110.096809 41770.960938 112.07576 47505.585938 112.11219 146626.328125 112.336517 23526.613281 114.074989 122740.929688 114.078072 68693.765625 114.091537 15913247.0 114.104431 91180.8125 114.108093 119929.71875 114.12767 34129.699219 115.086967 41747.929688 116.107079 217991.859375 127.086327 40072.105469 127.122978 101945.59375 128.106995 3497399.75 129.102219 1134688.375 129.138611 54545.375 130.122543 850749.5625 131.154327 33673.207031 141.110062 75771.375 142.122116 39268.1875 145.133377 110529.867188 159.094391 29293.380859 159.148697 70466.007812 169.133347 390926.90625 169.169449 48077.023438 170.117279 276150.625 170.189407 58705.222656 185.164856 69173.101562 187.089264 54053.871094 187.098801 26084.279297 187.109039 82289.789062 187.115387 43046.769531 187.143906 13929165.0 187.180161 8518395.0 187.206635 45834.652344 187.215286 103704.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016345466 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCO INCHI=InChI=1S/C6H13NO2/c1-6(5-9)7-3-2-4-8/h5-8H,2-4H2,1H3 INCHIAUX=NMMIRJDAMPNEBR-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345466 SCANS=2439 55.05508 10205.974609 56.050159 9982.422852 56.058411 9018.542969 58.066002 22612.351562 59.049931 4460.611328 60.04525 33064.582031 60.214149 3382.95166 60.82859 3227.095459 61.048481 13985.388672 66.071747 3151.711182 67.185181 3355.468506 68.050148 4790.178711 69.070587 6456.550293 69.860413 3429.945801 70.065819 34264.175781 72.041939 4996.152832 72.045067 178300.90625 72.081467 456612.0 73.042427 20765.074219 73.043999 4757.38623 73.048424 160677.109375 73.051804 4604.827637 73.078957 52378.761719 73.084793 785772.5 73.093353 6376.452148 74.060753 69359.523438 75.026878 5560.782715 76.030273 3552.108643 79.054787 10212.3125 84.081284 12114.793945 86.060577 365715.0 86.068222 6191.45752 86.096992 41563.289062 87.044388 13339.759766 88.070747 4948.656738 88.076187 113296.71875 89.107979 6274.779297 90.055077 3516.868896 90.111359 8171.035156 92.550941 8295.626953 94.065552 21183.648438 96.081146 113670.1875 101.071503 3625.012451 114.091553 1572221.5 114.108162 12965.427734 115.059013 6139.946777 115.07312 15760.881836 115.077637 30737.794922 115.094933 5349486.5 115.108391 21282.996094 115.111847 35289.800781 115.12616 7316.283203 132.064377 5390.203613 132.101898 653778.25 132.12149 1088631.125 132.148026 5178.390137 133.638367 3930.720947 135.525299 4125.510254 143.436523 4333.47168 149.656235 4243.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016345467 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCO INCHI=InChI=1S/C6H13NO2/c1-6(5-9)7-3-2-4-8/h5-8H,2-4H2,1H3 INCHIAUX=NMMIRJDAMPNEBR-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345467 SCANS=2440 50.7925 6103.459961 55.054989 19382.542969 56.050282 40350.28125 56.05846 9190.786133 57.058331 9426.897461 58.06591 95463.148438 59.049881 25625.025391 59.79324 6542.464355 60.045181 26889.703125 61.048641 8835.837891 68.050209 23796.441406 69.07058 25103.482422 70.065773 116305.617188 71.171066 6502.416016 72.045036 176257.921875 72.049072 9167.524414 72.081467 441847.09375 72.085587 15370.508789 73.042213 14364.310547 73.048447 132910.09375 73.05278 20930.728516 73.078888 53949.609375 73.084778 643103.3125 73.834053 7294.748047 74.060677 175074.109375 79.055077 41755.96875 81.057938 34395.566406 84.081284 41574.753906 86.04982 11973.286133 86.060562 2274071.25 86.096901 74667.085938 87.04464 8972.520508 88.076172 516417.875 88.084343 10693.134766 92.550247 12428.195312 94.06562 89537.953125 96.081146 409000.40625 96.087563 8968.021484 97.065231 19482.3125 104.632263 7824.703125 114.075111 32370.654297 114.09153 4522999.5 114.104713 22973.693359 114.108177 30569.404297 115.077682 38817.394531 115.08857 215845.265625 115.094887 4853581.0 115.111572 21624.089844 115.116203 11749.775391 127.551613 7396.992676 132.101822 3626961.0 132.12149 990029.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345468 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCO INCHI=InChI=1S/C6H13NO2/c1-6(9)5-7-3-2-4-8/h7-8H,2-5H2,1H3 INCHIAUX=XSQASXHHNWWZGO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345468 SCANS=2441 55.05508 10205.974609 56.050159 9982.422852 56.058411 9018.542969 58.066002 22612.351562 59.049931 4460.611328 60.04525 33064.582031 60.214149 3382.95166 60.82859 3227.095459 61.048481 13985.388672 66.071747 3151.711182 67.185181 3355.468506 68.050148 4790.178711 69.070587 6456.550293 69.860413 3429.945801 70.065819 34264.175781 72.041939 4996.152832 72.045067 178300.90625 72.081467 456612.0 73.042427 20765.074219 73.043999 4757.38623 73.048424 160677.109375 73.051804 4604.827637 73.078957 52378.761719 73.084793 785772.5 73.093353 6376.452148 74.060753 69359.523438 75.026878 5560.782715 76.030273 3552.108643 79.054787 10212.3125 84.081284 12114.793945 86.060577 365715.0 86.068222 6191.45752 86.096992 41563.289062 87.044388 13339.759766 88.070747 4948.656738 88.076187 113296.71875 89.107979 6274.779297 90.055077 3516.868896 90.111359 8171.035156 92.550941 8295.626953 94.065552 21183.648438 96.081146 113670.1875 101.071503 3625.012451 114.091553 1572221.5 114.108162 12965.427734 115.059013 6139.946777 115.07312 15760.881836 115.077637 30737.794922 115.094933 5349486.5 115.108391 21282.996094 115.111847 35289.800781 115.12616 7316.283203 132.064377 5390.203613 132.101898 653778.25 132.12149 1088631.125 132.148026 5178.390137 133.638367 3930.720947 135.525299 4125.510254 143.436523 4333.47168 149.656235 4243.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016345469 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCO INCHI=InChI=1S/C6H13NO2/c1-6(9)5-7-3-2-4-8/h7-8H,2-5H2,1H3 INCHIAUX=XSQASXHHNWWZGO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345469 SCANS=2442 50.7925 6103.459961 55.054989 19382.542969 56.050282 40350.28125 56.05846 9190.786133 57.058331 9426.897461 58.06591 95463.148438 59.049881 25625.025391 59.79324 6542.464355 60.045181 26889.703125 61.048641 8835.837891 68.050209 23796.441406 69.07058 25103.482422 70.065773 116305.617188 71.171066 6502.416016 72.045036 176257.921875 72.049072 9167.524414 72.081467 441847.09375 72.085587 15370.508789 73.042213 14364.310547 73.048447 132910.09375 73.05278 20930.728516 73.078888 53949.609375 73.084778 643103.3125 73.834053 7294.748047 74.060677 175074.109375 79.055077 41755.96875 81.057938 34395.566406 84.081284 41574.753906 86.04982 11973.286133 86.060562 2274071.25 86.096901 74667.085938 87.04464 8972.520508 88.076172 516417.875 88.084343 10693.134766 92.550247 12428.195312 94.06562 89537.953125 96.081146 409000.40625 96.087563 8968.021484 97.065231 19482.3125 104.632263 7824.703125 114.075111 32370.654297 114.09153 4522999.5 114.104713 22973.693359 114.108177 30569.404297 115.077682 38817.394531 115.08857 215845.265625 115.094887 4853581.0 115.111572 21624.089844 115.116203 11749.775391 127.551613 7396.992676 132.101822 3626961.0 132.12149 990029.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345470 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(6-10)9-5-3-2-4-8/h6-7,9H,2-5,8H2,1H3 INCHIAUX=QSJLAIAJIHZBTQ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345470 SCANS=2443 50.51223 8487.527344 50.854691 7794.005371 51.09882 8410.445312 53.697411 7499.140137 55.055019 16694.271484 57.42741 7064.439453 60.045132 79301.679688 69.07058 79490.023438 72.045067 618103.5625 72.049171 21963.498047 72.077339 9925.636719 72.081482 500132.84375 73.01136 28653.566406 74.060638 9448.951172 84.313332 9224.129883 86.060532 43641.828125 86.096947 3414047.75 87.570213 10527.329102 92.552238 16231.075195 100.112373 12222.823242 103.123466 89442.1875 114.070251 14538.176758 114.074944 45352.277344 114.078117 28453.839844 114.091507 6863459.5 114.104568 39989.101562 114.107979 49457.222656 128.106964 2964498.0 141.918182 10019.006836 143.134964 12255.00293 145.033768 24128.638672 145.133331 6530647.5 145.157227 48853.703125 145.177826 15402.78418 END IONS BEGIN IONS TITLE=CCMSLIB00016345471 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(6-10)9-5-3-2-4-8/h6-7,9H,2-5,8H2,1H3 INCHIAUX=QSJLAIAJIHZBTQ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345471 SCANS=2444 58.065922 8123.69043 70.065842 34220.867188 71.785713 3000.389893 72.070763 6758.14502 72.073174 15250.675781 72.074944 14078.630859 72.081467 2107513.5 72.088226 10752.976562 72.089798 15467.791016 72.094543 3448.719971 74.061096 2959.888916 84.081177 28587.537109 86.060547 34008.449219 86.096931 34961.710938 88.076134 5983.993164 92.55188 9233.319336 96.081306 3245.033691 98.096786 10603.661133 98.848984 2658.699707 100.112442 62392.671875 102.06073 2641.735596 102.091827 6006.702148 107.731216 3004.95752 110.096764 13554.709961 114.091522 35898.121094 126.091377 10142.804688 127.123001 276744.5 128.087173 13904.415039 128.106979 2294347.25 128.122467 9357.060547 128.126907 13721.939453 128.143005 23329.132812 145.133331 119625.101562 145.160294 6106.124512 145.169876 28133.154297 164.223236 2856.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016345472 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(6-10)9-5-3-2-4-8/h6-7,9H,2-5,8H2,1H3 INCHIAUX=QSJLAIAJIHZBTQ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345472 SCANS=2445 54.7813 1823.187378 55.054989 2964.330811 56.050381 6090.174316 57.034328 2963.807861 57.058201 2125.557861 57.070679 2095.946777 58.066002 15326.979492 59.05003 2978.681885 59.06115 7122.004883 60.045189 15824.333984 60.539108 1649.049316 61.62447 2151.09375 69.070587 16280.769531 70.065773 4586.838867 71.061012 3362.313232 72.045097 103193.960938 72.077332 2735.454102 72.081482 64358.632812 73.011383 15309.424805 73.076843 5083.205078 74.060699 19398.136719 75.092361 3734.037598 76.076424 12303.835938 82.065681 2030.750122 83.061157 1914.572144 84.081291 3850.948242 85.040131 2303.549072 85.076599 5113.547363 85.084686 6865.086426 86.060448 12703.458984 86.096962 580726.8125 87.055893 7145.896973 87.092209 10439.511719 88.071716 2518.388916 89.107819 37321.6875 90.055588 3047.108887 92.553711 6541.744141 98.060478 4884.681152 99.092049 5487.57666 100.076111 8517.066406 100.112358 15502.90625 102.091713 6344.806641 103.123299 16071.09668 107.781242 1996.083618 109.076103 2985.256348 113.107727 3198.423584 114.09153 789868.3125 121.966667 2822.717285 127.086617 20327.962891 127.123253 2949.394531 128.106979 641963.375 128.618484 2046.473267 145.03389 10421.901367 145.078049 3308.459961 145.087296 5899.42334 145.096664 79562.578125 145.108582 8367.12207 145.124435 15292.279297 145.133347 1080785.0 145.157944 6942.649414 145.169846 26974.125 145.17926 2575.323242 146.116516 2730.341797 152.330368 2025.538208 END IONS BEGIN IONS TITLE=CCMSLIB00016345473 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)6-9-5-3-2-4-8/h9H,2-6,8H2,1H3 INCHIAUX=BLMZQHDCGNILQN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345473 SCANS=2446 50.51223 8487.527344 50.854691 7794.005371 51.09882 8410.445312 53.697411 7499.140137 55.055019 16694.271484 57.42741 7064.439453 60.045132 79301.679688 69.07058 79490.023438 72.045067 618103.5625 72.049171 21963.498047 72.077339 9925.636719 72.081482 500132.84375 73.01136 28653.566406 74.060638 9448.951172 84.313332 9224.129883 86.060532 43641.828125 86.096947 3414047.75 87.570213 10527.329102 92.552238 16231.075195 100.112373 12222.823242 103.123466 89442.1875 114.070251 14538.176758 114.074944 45352.277344 114.078117 28453.839844 114.091507 6863459.5 114.104568 39989.101562 114.107979 49457.222656 128.106964 2964498.0 141.918182 10019.006836 143.134964 12255.00293 145.033768 24128.638672 145.133331 6530647.5 145.157227 48853.703125 145.177826 15402.78418 END IONS BEGIN IONS TITLE=CCMSLIB00016345474 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)6-9-5-3-2-4-8/h9H,2-6,8H2,1H3 INCHIAUX=BLMZQHDCGNILQN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345474 SCANS=2447 58.065922 8123.69043 70.065842 34220.867188 71.785713 3000.389893 72.070763 6758.14502 72.073174 15250.675781 72.074944 14078.630859 72.081467 2107513.5 72.088226 10752.976562 72.089798 15467.791016 72.094543 3448.719971 74.061096 2959.888916 84.081177 28587.537109 86.060547 34008.449219 86.096931 34961.710938 88.076134 5983.993164 92.55188 9233.319336 96.081306 3245.033691 98.096786 10603.661133 98.848984 2658.699707 100.112442 62392.671875 102.06073 2641.735596 102.091827 6006.702148 107.731216 3004.95752 110.096764 13554.709961 114.091522 35898.121094 126.091377 10142.804688 127.123001 276744.5 128.087173 13904.415039 128.106979 2294347.25 128.122467 9357.060547 128.126907 13721.939453 128.143005 23329.132812 145.133331 119625.101562 145.160294 6106.124512 145.169876 28133.154297 164.223236 2856.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016345475 PEPMASS=145.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCN INCHI=InChI=1S/C7H16N2O/c1-7(10)6-9-5-3-2-4-8/h9H,2-6,8H2,1H3 INCHIAUX=BLMZQHDCGNILQN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345475 SCANS=2448 54.7813 1823.187378 55.054989 2964.330811 56.050381 6090.174316 57.034328 2963.807861 57.058201 2125.557861 57.070679 2095.946777 58.066002 15326.979492 59.05003 2978.681885 59.06115 7122.004883 60.045189 15824.333984 60.539108 1649.049316 61.62447 2151.09375 69.070587 16280.769531 70.065773 4586.838867 71.061012 3362.313232 72.045097 103193.960938 72.077332 2735.454102 72.081482 64358.632812 73.011383 15309.424805 73.076843 5083.205078 74.060699 19398.136719 75.092361 3734.037598 76.076424 12303.835938 82.065681 2030.750122 83.061157 1914.572144 84.081291 3850.948242 85.040131 2303.549072 85.076599 5113.547363 85.084686 6865.086426 86.060448 12703.458984 86.096962 580726.8125 87.055893 7145.896973 87.092209 10439.511719 88.071716 2518.388916 89.107819 37321.6875 90.055588 3047.108887 92.553711 6541.744141 98.060478 4884.681152 99.092049 5487.57666 100.076111 8517.066406 100.112358 15502.90625 102.091713 6344.806641 103.123299 16071.09668 107.781242 1996.083618 109.076103 2985.256348 113.107727 3198.423584 114.09153 789868.3125 121.966667 2822.717285 127.086617 20327.962891 127.123253 2949.394531 128.106979 641963.375 128.618484 2046.473267 145.03389 10421.901367 145.078049 3308.459961 145.087296 5899.42334 145.096664 79562.578125 145.108582 8367.12207 145.124435 15292.279297 145.133347 1080785.0 145.157944 6942.649414 145.169846 26974.125 145.17926 2575.323242 146.116516 2730.341797 152.330368 2025.538208 END IONS BEGIN IONS TITLE=CCMSLIB00016345476 PEPMASS=218.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H15NO3S/c1-3-4-14-6-8(9(12)13)10-7(2)5-11/h3,5,7-8,10H,1,4,6H2,2H3,(H,12,13)/t7?,8-/m0/s1 INCHIAUX=VOKPAJLCDCGWLS-MQWKRIRWSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345476 SCANS=2449 58.066071 7619.745117 58.995869 28336.320312 61.01178 8072.443848 70.029404 72587.734375 73.002937 22214.738281 73.011337 3281172.5 73.018013 16057.251953 73.019547 17681.818359 73.029312 12062.160156 75.026947 11711.538086 84.044853 46069.277344 84.081306 7299.82373 86.060493 7157.249512 86.990494 41390.386719 87.068237 19326.369141 88.022346 9626.136719 88.07618 14027.321289 92.297691 7156.686523 92.553032 7462.000977 95.060707 6709.19043 98.060417 16156.19043 99.026512 49261.035156 102.091637 37638.355469 103.09494 23223.607422 109.075951 11496.056641 112.021797 88911.046875 113.084038 39206.636719 114.05545 10363.115234 114.091713 8843.717773 128.107056 79958.460938 129.110474 113135.710938 130.022171 8964.545898 130.032043 270833.1875 130.039551 6911.54834 130.122742 59670.085938 131.117233 9737.923828 131.125961 98228.390625 140.106918 57129.273438 143.036896 8568.879883 144.064529 18065.34375 144.987732 9803.166992 145.000809 16840.710938 145.007904 52563.925781 145.01268 41376.878906 145.031631 7284996.5 145.050781 44872.195312 145.055298 55049.878906 146.063385 18893.964844 152.535812 6920.03418 154.122437 17335.349609 158.026855 7117.972168 160.042236 10732.385742 172.078964 54274.050781 172.132645 14934.460938 176.037369 60601.417969 186.11174 58042.445312 186.172501 7775.344727 192.109528 7864.465332 200.074371 9125.078125 200.127426 99016.304688 200.183487 25702.681641 218.084473 232032.765625 218.101425 7412.278809 218.107468 6907.087402 218.125946 309194.78125 218.193909 218084.53125 218.218033 10340.771484 218.222519 8143.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016345477 PEPMASS=218.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H15NO3S/c1-3-4-14-6-8(9(12)13)10-7(2)5-11/h3,5,7-8,10H,1,4,6H2,2H3,(H,12,13)/t7?,8-/m0/s1 INCHIAUX=VOKPAJLCDCGWLS-MQWKRIRWSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345477 SCANS=2450 56.328899 1781.172852 56.700062 1558.328979 58.683079 1648.630615 63.65609 1561.682983 63.933319 1798.454712 70.065536 2446.431641 72.081528 3272.520752 73.007751 3112.736084 73.011368 36711.007812 75.022781 2615.142822 75.026978 61356.328125 77.904922 1819.971802 81.383583 1928.051025 84.044762 2368.222656 84.829964 1588.5979 86.097054 13750.969727 88.07608 3875.128662 92.552658 2444.68457 95.060768 3843.747803 97.010727 2045.104614 98.060173 5497.075684 98.215309 2040.837524 100.021919 21576.90625 100.075943 4307.481445 102.091751 4282.049805 103.094994 2523.349365 104.0532 4760.299805 109.076263 4920.980957 113.029533 41162.59375 113.084053 2795.469482 113.107384 4539.254395 114.037201 14622.520508 114.09153 30897.660156 115.021294 1814.838013 127.804718 2228.201172 128.106979 10244.132812 129.110443 19586.498047 130.03215 2810.345947 130.06868 10203.620117 130.085983 9276.761719 130.122437 5140.162598 131.038803 9586.066406 131.117752 33189.8125 131.126312 5638.996582 132.047562 4970.837891 133.033676 2193.073242 140.052612 8422.615234 143.03685 36166.308594 143.046997 3449.818359 145.031723 75569.398438 146.0634 1906.160767 155.117279 2124.817871 158.063049 15246.925781 158.08107 8187.723633 160.042496 15309.842773 170.190109 2165.272949 172.079605 4762.081055 173.113327 1853.801636 173.12822 88710.296875 174.058319 18093.283203 186.112015 6928.299316 190.089676 9870.837891 192.110886 2187.388184 192.364105 2317.707275 200.07399 37779.808594 200.093857 7222.029297 200.126495 5555.028809 200.145111 2338.059814 200.183502 7474.744629 218.048828 21891.011719 218.064621 4146.209473 218.084213 71580.429688 218.105042 65832.132812 218.126526 126500.164062 218.170242 3271.69873 218.193497 34788.109375 218.227173 2230.614502 END IONS BEGIN IONS TITLE=CCMSLIB00016345478 PEPMASS=218.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C9H15NO3S/c1-3-4-14-6-8(9(12)13)10-5-7(2)11/h3,8,10H,1,4-6H2,2H3,(H,12,13)/t8-/m0/s1 INCHIAUX=AXHYPTOFLOGQIJ-QMMMGPOBSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345478 SCANS=2451 58.066071 7619.745117 58.995869 28336.320312 61.01178 8072.443848 70.029404 72587.734375 73.002937 22214.738281 73.011337 3281172.5 73.018013 16057.251953 73.019547 17681.818359 73.029312 12062.160156 75.026947 11711.538086 84.044853 46069.277344 84.081306 7299.82373 86.060493 7157.249512 86.990494 41390.386719 87.068237 19326.369141 88.022346 9626.136719 88.07618 14027.321289 92.297691 7156.686523 92.553032 7462.000977 95.060707 6709.19043 98.060417 16156.19043 99.026512 49261.035156 102.091637 37638.355469 103.09494 23223.607422 109.075951 11496.056641 112.021797 88911.046875 113.084038 39206.636719 114.05545 10363.115234 114.091713 8843.717773 128.107056 79958.460938 129.110474 113135.710938 130.022171 8964.545898 130.032043 270833.1875 130.039551 6911.54834 130.122742 59670.085938 131.117233 9737.923828 131.125961 98228.390625 140.106918 57129.273438 143.036896 8568.879883 144.064529 18065.34375 144.987732 9803.166992 145.000809 16840.710938 145.007904 52563.925781 145.01268 41376.878906 145.031631 7284996.5 145.050781 44872.195312 145.055298 55049.878906 146.063385 18893.964844 152.535812 6920.03418 154.122437 17335.349609 158.026855 7117.972168 160.042236 10732.385742 172.078964 54274.050781 172.132645 14934.460938 176.037369 60601.417969 186.11174 58042.445312 186.172501 7775.344727 192.109528 7864.465332 200.074371 9125.078125 200.127426 99016.304688 200.183487 25702.681641 218.084473 232032.765625 218.101425 7412.278809 218.107468 6907.087402 218.125946 309194.78125 218.193909 218084.53125 218.218033 10340.771484 218.222519 8143.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016345479 PEPMASS=218.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C9H15NO3S/c1-3-4-14-6-8(9(12)13)10-5-7(2)11/h3,8,10H,1,4-6H2,2H3,(H,12,13)/t8-/m0/s1 INCHIAUX=AXHYPTOFLOGQIJ-QMMMGPOBSA-N PUBMED=pyruvaldehyde_Amine_batch5_P5_A3.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345479 SCANS=2452 56.328899 1781.172852 56.700062 1558.328979 58.683079 1648.630615 63.65609 1561.682983 63.933319 1798.454712 70.065536 2446.431641 72.081528 3272.520752 73.007751 3112.736084 73.011368 36711.007812 75.022781 2615.142822 75.026978 61356.328125 77.904922 1819.971802 81.383583 1928.051025 84.044762 2368.222656 84.829964 1588.5979 86.097054 13750.969727 88.07608 3875.128662 92.552658 2444.68457 95.060768 3843.747803 97.010727 2045.104614 98.060173 5497.075684 98.215309 2040.837524 100.021919 21576.90625 100.075943 4307.481445 102.091751 4282.049805 103.094994 2523.349365 104.0532 4760.299805 109.076263 4920.980957 113.029533 41162.59375 113.084053 2795.469482 113.107384 4539.254395 114.037201 14622.520508 114.09153 30897.660156 115.021294 1814.838013 127.804718 2228.201172 128.106979 10244.132812 129.110443 19586.498047 130.03215 2810.345947 130.06868 10203.620117 130.085983 9276.761719 130.122437 5140.162598 131.038803 9586.066406 131.117752 33189.8125 131.126312 5638.996582 132.047562 4970.837891 133.033676 2193.073242 140.052612 8422.615234 143.03685 36166.308594 143.046997 3449.818359 145.031723 75569.398438 146.0634 1906.160767 155.117279 2124.817871 158.063049 15246.925781 158.08107 8187.723633 160.042496 15309.842773 170.190109 2165.272949 172.079605 4762.081055 173.113327 1853.801636 173.12822 88710.296875 174.058319 18093.283203 186.112015 6928.299316 190.089676 9870.837891 192.110886 2187.388184 192.364105 2317.707275 200.07399 37779.808594 200.093857 7222.029297 200.126495 5555.028809 200.145111 2338.059814 200.183502 7474.744629 218.048828 21891.011719 218.064621 4146.209473 218.084213 71580.429688 218.105042 65832.132812 218.126526 126500.164062 218.170242 3271.69873 218.193497 34788.109375 218.227173 2230.614502 END IONS BEGIN IONS TITLE=CCMSLIB00016345480 PEPMASS=432.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-27(28(30)31)26-23-20-19-21-24-26/h19-21,23-24,27,29H,2-18,22,25H2,1H3,(H,30,31) INCHIAUX=WFPMNBFGANYRGF-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345480 SCANS=2453 53.295658 29494.441406 57.00436 34398.785156 57.07069 66941.53125 62.806961 28278.84375 65.47155 30451.802734 71.086014 115120.664062 79.054749 197156.28125 83.085732 38147.476562 85.101501 113683.320312 91.054512 59954.601562 92.547852 83458.15625 92.554161 173018.71875 95.391472 37142.429688 97.101387 62250.871094 97.111061 40155.332031 104.94371 36138.527344 106.065392 185400.3125 107.049393 718074.0 117.070007 40084.421875 123.044479 76070.453125 131.049118 152680.140625 131.085495 43698.214844 135.043945 3430205.75 135.912308 36636.394531 137.059341 123361.296875 145.064606 206400.265625 149.059586 1879292.125 151.075211 1869255.75 151.08783 47007.167969 159.080032 309780.90625 161.096252 49757.90625 163.074982 954089.125 173.096451 68182.453125 177.09082 420378.5625 191.106461 94481.953125 229.278503 43012.652344 296.329803 209627.453125 298.346191 1297763.0 339.017242 41468.914062 386.324829 61609.21875 386.377258 3578399.25 415.356964 430573.9375 432.382843 10401838.0 433.384888 52624.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345481 PEPMASS=432.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-27(28(30)31)26-23-20-19-21-24-26/h19-21,23-24,27,29H,2-18,22,25H2,1H3,(H,30,31) INCHIAUX=WFPMNBFGANYRGF-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345481 SCANS=2454 52.7901 14265.183594 56.528252 14654.157227 57.070511 26277.617188 71.082237 19203.941406 73.941963 16488.03125 92.550797 52100.691406 95.085854 35784.429688 97.101387 20600.613281 101.557541 17490.951172 103.054626 46818.035156 105.453163 17667.923828 107.049347 40221.347656 108.094543 22050.511719 117.069893 40488.394531 123.044151 118205.3125 131.049026 274272.125 131.085541 57172.171875 133.065063 45109.71875 135.044144 209982.421875 137.059464 215970.40625 145.064667 290028.21875 147.080124 25642.105469 149.059662 2825422.75 151.075272 2483296.5 159.080353 441785.8125 161.095886 49902.25 163.06073 24746.714844 163.07515 1591655.375 165.091736 24493.734375 166.086319 27354.3125 173.096268 65216.234375 175.111893 21824.783203 177.090958 660134.1875 183.024124 17913.056641 191.106537 114240.710938 201.127655 26421.779297 296.329285 36945.402344 298.345886 98658.695312 310.344513 23747.630859 316.090393 20181.855469 332.577637 23462.304688 371.400726 20265.808594 386.376953 196014.5625 397.347015 45515.628906 415.356476 622470.0 416.990753 19776.523438 432.383148 5838663.0 433.386444 53057.71875 455.658569 20220.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016345482 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C28H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-27(28(30)31)26-23-20-19-21-24-26/h19-21,23-24,27,29H,2-18,22,25H2,1H3,(H,30,31) INCHIAUX=WFPMNBFGANYRGF-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:4517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345482 SCANS=2455 63.570782 2523.071289 66.533386 2250.235596 69.033493 2366.856689 74.754257 2280.029053 92.549271 8455.912109 92.555496 4923.035645 98.548866 2350.022949 107.049217 7646.273438 131.04953 4865.402832 135.044022 26787.115234 137.059906 4444.187012 145.06488 3986.361816 149.059845 43737.820312 151.075302 38900.226562 159.080215 8253.578125 163.075272 16940.560547 164.908112 2819.253906 177.091034 11983.470703 298.347443 9361.925781 324.052887 2649.245361 386.377655 28877.679688 415.354919 12485.21875 432.383148 123430.039062 441.505768 3049.363525 END IONS BEGIN IONS TITLE=CCMSLIB00016345483 PEPMASS=507.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C29H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-26(29(33)34)23-25-20-21-28(32)27(24-25)31(35)36/h20-21,24,26,30,32H,2-19,22-23H2,1H3,(H,33,34)/t26-/m0/s1 INCHIAUX=LXDORKWFXPYAES-SANMLTNESA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345483 SCANS=2456 51.26339 24830.878906 56.37505 38492.902344 57.070728 19805.607422 60.276459 2475.029541 71.086243 19935.664062 73.848663 2593.188232 76.544983 2530.202637 82.986061 2559.731934 83.50248 2541.443115 85.101349 13778.064453 92.554008 19082.373047 117.044563 6158.456543 135.054123 3415.524658 136.038254 4914.456543 164.033844 15877.699219 166.049805 41163.171875 168.029053 28657.861328 180.665527 3177.778076 181.060532 184996.328125 181.074005 2465.144287 195.076126 48081.273438 202.634949 3063.638184 210.039551 24843.513672 223.071701 5442.23584 227.066055 21350.275391 252.951782 2963.078369 256.880249 2938.734131 298.345123 8959.854492 323.239624 3522.857178 384.378693 3180.172607 420.352539 4722.47168 461.305878 8253.745117 461.373077 456696.46875 507.378693 678649.4375 518.878296 4229.006348 END IONS BEGIN IONS TITLE=CCMSLIB00016345484 PEPMASS=507.38 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C29H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-26(29(33)34)23-25-20-21-28(32)27(24-25)31(35)36/h20-21,24,26,30,32H,2-19,22-23H2,1H3,(H,33,34)/t26-/m0/s1 INCHIAUX=LXDORKWFXPYAES-SANMLTNESA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345484 SCANS=2457 51.263439 20429.486328 53.643391 2379.751221 56.375172 29629.439453 57.070438 13087.583008 62.556068 2370.386475 62.9716 2907.022217 63.93861 2496.005615 68.37722 2378.692871 71.08638 17568.154297 79.65345 2301.875732 82.32164 2555.325684 85.076286 11685.359375 85.101463 10333.819336 87.349258 2685.268555 88.112137 3179.244385 88.14682 2742.31543 117.044762 4230.932129 126.841621 2895.044189 134.894623 2820.12085 136.038544 3589.437744 146.047989 3016.551514 164.033707 12619.149414 166.050064 26262.082031 168.029083 20177.021484 181.060669 154539.859375 181.074188 2712.681152 184.300934 2969.016846 195.076584 37022.542969 210.039581 23681.921875 223.070419 4188.789551 227.065994 16023.225586 298.346588 9550.625 310.341156 3604.780518 359.400848 3002.686035 461.373291 385327.6875 507.378937 546680.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345485 PEPMASS=471.43 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C31H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-32-25-23-28-27-33-31-22-21-29(34-2)26-30(28)31/h21-22,26-27,32-33H,3-20,23-25H2,1-2H3 INCHIAUX=AENIRDKWWCNCDQ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345485 SCANS=2458 50.487968 15113.404297 51.278542 10991.191406 52.3787 17525.105469 52.38092 50788.890625 53.200279 11204.65332 64.563118 10787.223633 69.435509 10384.977539 92.553284 88536.28125 101.10257 11255.03125 102.494476 11580.785156 130.065491 13504.498047 143.072968 25929.904297 144.080582 21765.802734 147.067444 16524.857422 148.075653 88502.273438 159.067856 70667.4375 162.071503 21091.193359 162.091187 1052327.75 162.875031 11991.130859 174.091187 4558343.5 187.316284 14209.532227 229.493423 13295.12793 310.346313 1304987.875 323.278412 13422.613281 419.936798 15566.375 425.837524 16421.136719 442.393646 61768.449219 448.280121 15752.571289 454.395142 324451.0 454.459747 18176.279297 471.360107 24925.46875 471.430511 1029235.0625 471.499725 25461.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016345486 PEPMASS=411.442 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C25H54N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28-25(27)29-24-21-19-22-26/h2-24,26H2,1H3,(H3,27,28,29) INCHIAUX=HXOJHKVFKNJHDK-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345486 SCANS=2459 56.965469 10613.088867 60.0564 47379.820312 65.844421 10928.991211 72.081482 203719.734375 73.349808 11216.727539 75.186508 11413.207031 88.09684 20381.738281 89.920372 11421.519531 92.55278 40667.050781 97.076424 164547.578125 98.146347 12382.90625 98.951843 12829.516602 102.85849 15082.249023 104.683273 11396.866211 114.102814 2571310.0 136.994781 12431.96582 139.282776 12696.84082 144.319656 12016.945312 156.931152 13233.432617 254.448532 14679.708008 276.915131 13681.59668 313.743866 17917.957031 352.303192 50997.597656 352.39325 6868542.5 352.483063 53244.875 394.414429 109285.742188 411.441589 3735520.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345487 PEPMASS=411.442 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C25H54N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28-25(27)29-24-21-19-22-26/h2-24,26H2,1H3,(H3,27,28,29) INCHIAUX=HXOJHKVFKNJHDK-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345487 SCANS=2460 53.60482 4052.998291 54.39954 3802.781738 59.825081 4339.979004 60.05645 24179.621094 63.518711 3868.509766 65.939232 4953.608398 72.081512 78945.039062 86.015411 12621.186523 88.097153 7807.130859 90.977074 6842.333496 92.549667 13125.388672 92.555107 9415.243164 97.076439 48216.300781 114.102829 765916.3125 198.01709 23374.216797 221.98938 6343.015137 311.60321 5468.621582 320.48642 4937.477539 352.39328 2108298.0 353.397491 6054.28418 394.414825 27427.371094 411.44165 1119807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345488 PEPMASS=411.442 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C25H54N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-23-20-21-24-29-25(26)27/h28H,2-24H2,1H3,(H4,26,27,29) INCHIAUX=GDQSTAKXXVSHRB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345488 SCANS=2461 56.965469 10613.088867 60.0564 47379.820312 65.844421 10928.991211 72.081482 203719.734375 73.349808 11216.727539 75.186508 11413.207031 88.09684 20381.738281 89.920372 11421.519531 92.55278 40667.050781 97.076424 164547.578125 98.146347 12382.90625 98.951843 12829.516602 102.85849 15082.249023 104.683273 11396.866211 114.102814 2571310.0 136.994781 12431.96582 139.282776 12696.84082 144.319656 12016.945312 156.931152 13233.432617 254.448532 14679.708008 276.915131 13681.59668 313.743866 17917.957031 352.303192 50997.597656 352.39325 6868542.5 352.483063 53244.875 394.414429 109285.742188 411.441589 3735520.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345489 PEPMASS=411.442 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C25H54N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-23-20-21-24-29-25(26)27/h28H,2-24H2,1H3,(H4,26,27,29) INCHIAUX=GDQSTAKXXVSHRB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345489 SCANS=2462 53.60482 4052.998291 54.39954 3802.781738 59.825081 4339.979004 60.05645 24179.621094 63.518711 3868.509766 65.939232 4953.608398 72.081512 78945.039062 86.015411 12621.186523 88.097153 7807.130859 90.977074 6842.333496 92.549667 13125.388672 92.555107 9415.243164 97.076439 48216.300781 114.102829 765916.3125 198.01709 23374.216797 221.98938 6343.015137 311.60321 5468.621582 320.48642 4937.477539 352.39328 2108298.0 353.397491 6054.28418 394.414825 27427.371094 411.44165 1119807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345490 PEPMASS=457.411 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C25H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23(24(30)31)20-22-32-29-25(26)27/h23,28H,2-22H2,1H3,(H,30,31)(H4,26,27,29)/t23-/m0/s1 INCHIAUX=BWWJXFHXHCOAGL-QHCPKHFHSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345490 SCANS=2463 50.820789 14467.708008 50.823311 196627.09375 58.04092 28460.595703 60.056301 40300.636719 70.065804 51954.785156 71.086197 18376.494141 72.041489 13231.458008 72.045158 196785.734375 73.046822 9413.198242 74.060562 39350.402344 76.051262 124232.234375 78.140266 10701.05957 85.102043 11395.322266 85.917831 10126.041016 88.039848 50132.570312 92.548058 21929.777344 92.554314 40099.4375 102.055344 27302.652344 116.082077 150067.0 118.050087 1641554.375 120.065224 12784.287109 135.075943 16913.267578 146.366791 12005.37793 160.071548 4892959.5 167.001846 12018.714844 168.184494 13884.523438 181.36792 13174.082031 240.643982 13184.467773 336.277466 19055.851562 336.361938 2950061.25 337.365326 14585.957031 352.355682 23367.128906 354.335266 31818.3125 354.374146 29854.474609 356.36319 19691.892578 382.367401 654894.375 382.417267 19257.113281 384.586273 12315.013672 398.361572 87260.085938 400.379242 32828.539062 410.949493 13626.328125 413.4216 15351.426758 442.424042 12322.583984 457.410706 3732602.0 457.459351 64612.628906 458.411987 19818.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016345491 PEPMASS=457.412 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C25H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-23(24(30)31)20-22-32-29-25(26)27/h23,28H,2-22H2,1H3,(H,30,31)(H4,26,27,29)/t23-/m0/s1 INCHIAUX=BWWJXFHXHCOAGL-QHCPKHFHSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345491 SCANS=2464 50.82325 53839.796875 51.790649 5236.451172 53.75547 5532.114746 60.056019 6379.108887 67.044792 5588.356934 70.065666 8457.699219 72.045067 41259.539062 76.050789 23157.367188 87.556396 6012.102539 90.848282 7437.632812 92.552101 6982.703613 116.082336 40398.621094 118.050011 360932.34375 118.056892 4585.470215 118.058739 8272.629883 119.898781 6829.540527 134.059601 10563.303711 135.972244 6803.646973 145.732544 8269.098633 148.07576 73434.773438 160.073029 1472718.75 175.097427 28427.550781 176.100967 15551.173828 310.346313 293773.375 315.957245 6768.857422 336.361755 710213.5 339.550446 7585.916016 382.367371 161764.046875 398.362671 25683.09375 428.381897 25745.884766 440.380615 127795.632812 457.411255 1084825.875 457.47937 13887.108398 END IONS BEGIN IONS TITLE=CCMSLIB00016345492 PEPMASS=457.411 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-25(27)29-32-22-20-23(26)24(30)31/h23H,2-22,26H2,1H3,(H,30,31)(H3,27,28,29)/t23-/m0/s1 INCHIAUX=INMUPAJMHFSWMY-QHCPKHFHSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345492 SCANS=2465 50.820789 14467.708008 50.823311 196627.09375 58.04092 28460.595703 60.056301 40300.636719 70.065804 51954.785156 71.086197 18376.494141 72.041489 13231.458008 72.045158 196785.734375 73.046822 9413.198242 74.060562 39350.402344 76.051262 124232.234375 78.140266 10701.05957 85.102043 11395.322266 85.917831 10126.041016 88.039848 50132.570312 92.548058 21929.777344 92.554314 40099.4375 102.055344 27302.652344 116.082077 150067.0 118.050087 1641554.375 120.065224 12784.287109 135.075943 16913.267578 146.366791 12005.37793 160.071548 4892959.5 167.001846 12018.714844 168.184494 13884.523438 181.36792 13174.082031 240.643982 13184.467773 336.277466 19055.851562 336.361938 2950061.25 337.365326 14585.957031 352.355682 23367.128906 354.335266 31818.3125 354.374146 29854.474609 356.36319 19691.892578 382.367401 654894.375 382.417267 19257.113281 384.586273 12315.013672 398.361572 87260.085938 400.379242 32828.539062 410.949493 13626.328125 413.4216 15351.426758 442.424042 12322.583984 457.410706 3732602.0 457.459351 64612.628906 458.411987 19818.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016345493 PEPMASS=457.412 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-25(27)29-32-22-20-23(26)24(30)31/h23H,2-22,26H2,1H3,(H,30,31)(H3,27,28,29)/t23-/m0/s1 INCHIAUX=INMUPAJMHFSWMY-QHCPKHFHSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345493 SCANS=2466 50.82325 53839.796875 51.790649 5236.451172 53.75547 5532.114746 60.056019 6379.108887 67.044792 5588.356934 70.065666 8457.699219 72.045067 41259.539062 76.050789 23157.367188 87.556396 6012.102539 90.848282 7437.632812 92.552101 6982.703613 116.082336 40398.621094 118.050011 360932.34375 118.056892 4585.470215 118.058739 8272.629883 119.898781 6829.540527 134.059601 10563.303711 135.972244 6803.646973 145.732544 8269.098633 148.07576 73434.773438 160.073029 1472718.75 175.097427 28427.550781 176.100967 15551.173828 310.346313 293773.375 315.957245 6768.857422 336.361755 710213.5 339.550446 7585.916016 382.367371 161764.046875 398.362671 25683.09375 428.381897 25745.884766 440.380615 127795.632812 457.411255 1084825.875 457.47937 13887.108398 END IONS BEGIN IONS TITLE=CCMSLIB00016345494 PEPMASS=434.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Icosanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C28H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-24-22-26-20-21-27(30)28(31)25-26/h20-21,25,29-31H,2-19,22-24H2,1H3 INCHIAUX=JJPUTIVFUFVAGN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345494 SCANS=2467 57.070541 9929.358398 65.039482 3497.563721 71.086212 17542.771484 85.101631 12509.430664 91.054764 47998.589844 92.552307 20757.628906 108.597504 7164.069336 109.065071 8417.026367 116.437469 3383.564453 119.049377 69841.273438 135.043915 8688.427734 136.047302 6447.814453 137.038345 5150.341309 137.059647 1281313.125 137.081238 9761.504883 140.037018 5670.813477 150.063004 5008.670898 151.075241 4158.675781 204.30397 3186.919434 217.448761 3401.744141 277.941284 3545.020752 298.311859 8881.990234 298.346405 336532.71875 300.351257 4999.33252 308.539154 3129.804688 310.346558 89953.296875 351.867737 3944.407715 388.384399 13932.623047 392.398895 4306.820312 419.186371 3775.269531 434.276276 12039.169922 434.399109 1896862.0 435.402435 10273.381836 END IONS BEGIN IONS TITLE=CCMSLIB00016345495 PEPMASS=384.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(26)27/h25H,2-23H2,1H3,(H,26,27) INCHIAUX=ZQSMAHWXPUXWIM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345495 SCANS=2468 57.07053 46567.996094 65.930389 17380.349609 69.148033 13161.917969 71.08638 72410.859375 83.305893 13390.388672 85.101677 68665.929688 86.055588 35686.515625 86.060623 548881.3125 87.044571 359256.375 92.551849 61075.273438 96.094276 41182.394531 111.560226 16698.451172 151.383545 16621.101562 191.601837 17650.072266 236.422424 15516.818359 274.50116 17568.908203 285.468628 14843.256836 298.346252 333471.59375 366.372101 153959.0 384.382904 8597351.0 384.484497 54181.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016345496 PEPMASS=384.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25-23-20-21-24(26)27/h25H,2-23H2,1H3,(H,26,27) INCHIAUX=ZQSMAHWXPUXWIM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345496 SCANS=2469 57.07085 38090.503906 68.050301 3012.214111 69.034302 9031.119141 71.086327 48119.394531 72.081383 4952.165039 85.101791 38941.789062 86.060677 349177.25 86.065071 4863.172852 86.068237 4335.08252 86.097023 4928.388672 87.039238 5383.191895 87.044662 217420.5625 87.048569 3412.559326 87.050209 5845.087891 92.5513 7391.126953 92.653732 3081.738525 96.094009 4846.456055 99.116783 3102.685791 100.075653 5729.709473 104.070892 14689.242188 106.342598 3455.094482 114.10289 25906.591797 115.10627 6333.987305 132.065445 5946.787109 134.35675 3260.588623 148.357117 3071.285156 149.188492 3139.186523 172.096786 8683.303711 189.123184 6172.245605 274.235962 3547.321045 296.33139 4903.645508 298.346527 139580.78125 298.397614 3426.95752 324.362976 9030.865234 325.365265 63090.257812 338.341583 88580.820312 338.378235 10992.483398 366.336243 2137.156738 366.372498 78713.375 367.410828 13344.816406 384.250122 8225.037109 384.278564 22354.03125 384.383575 3197393.0 384.486938 19005.412109 384.771454 3212.092041 385.386353 4098.37207 397.217682 3691.768555 END IONS BEGIN IONS TITLE=CCMSLIB00016345497 PEPMASS=392.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-25-23-27-24-28-25/h23-24,26H,2-22H2,1H3,(H,27,28) INCHIAUX=VZHUZKUEHCNABE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345497 SCANS=2470 51.849838 405210.40625 63.014259 420052.0 71.08606 428722.875 83.060966 60008444.0 83.065163 988874.8125 92.552063 3421248.25 95.055153 905576.25 95.060867 13610111.0 95.891853 500863.1875 98.098648 1187839.25 112.087181 1211086.5 115.4804 441366.4375 131.45076 569058.6875 193.770645 581336.25 210.463486 532503.8125 298.346222 3020002.5 310.345917 7697170.0 315.407928 578690.4375 316.896881 548576.4375 329.815186 507182.6875 359.114288 555254.875 390.383514 2115575.5 392.265228 813381.9375 392.293091 1877304.0 392.399231 365948576.0 392.506348 2359108.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345498 PEPMASS=392.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-25-23-27-24-28-25/h23-24,26H,2-22H2,1H3,(H,27,28) INCHIAUX=VZHUZKUEHCNABE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345498 SCANS=2471 51.129391 44532.628906 56.14238 47808.691406 56.502312 52470.902344 69.549423 48926.785156 71.03569 58741.039062 71.909264 49013.984375 83.061012 7487361.5 83.065353 150915.375 83.292862 53503.375 85.602203 57324.503906 92.553413 307952.15625 94.779839 57061.84375 95.055138 104786.476562 95.060883 1823727.5 98.098053 94246.242188 112.087547 126705.171875 155.451782 57921.128906 179.927734 65472.902344 200.947296 67866.640625 229.183823 65952.960938 298.346466 297581.34375 310.34613 1006528.625 390.38736 297727.84375 392.167297 58270.484375 392.293915 309353.0625 392.399475 55957168.0 392.50705 390928.65625 393.403076 142049.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016345499 PEPMASS=392.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-25-23-27-24-28-25/h23-24,26H,2-22H2,1H3,(H,27,28) INCHIAUX=VZHUZKUEHCNABE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345499 SCANS=2472 54.568211 344652.3125 75.45047 351983.03125 83.06102 33251430.0 83.065079 600148.25 92.55011 1641924.25 95.060959 8817160.0 95.530724 392631.84375 98.098557 1374648.375 99.672882 364362.78125 110.239014 373843.125 112.087318 541453.4375 131.22554 369276.5 134.64856 358353.875 152.21138 355934.1875 154.643936 411444.53125 298.346405 1864740.0 310.346191 4691534.5 311.025116 399718.625 350.546387 450487.46875 390.385498 1809569.375 392.399506 226209632.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345500 PEPMASS=392.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-25-23-27-24-28-25/h23-24,26H,2-22H2,1H3,(H,27,28) INCHIAUX=VZHUZKUEHCNABE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345500 SCANS=2473 61.578152 49448.601562 75.872124 54383.757812 79.907516 46974.800781 81.951233 56012.777344 83.061012 6678155.0 83.065208 126847.515625 92.549721 219327.34375 95.060852 1687162.25 95.06691 92971.757812 98.098389 151613.578125 105.830292 51534.640625 112.087143 152463.9375 205.605942 65865.335938 227.257568 68247.6875 298.347382 404477.4375 310.346069 1054504.75 312.051788 62121.5 360.513062 69430.414062 390.382507 353866.90625 392.292023 318220.59375 392.399475 45705972.0 392.506744 290728.0 393.40274 96704.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016345501 PEPMASS=392.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C25H49N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-22-20-25-23-27-24-28-25/h23-24,26H,2-22H2,1H3,(H,27,28) INCHIAUX=VZHUZKUEHCNABE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:4508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345501 SCANS=2474 58.04343 2020.229492 77.623398 2422.010742 79.847237 2650.798584 83.061012 88384.710938 92.550171 5876.029785 95.056229 1929.734375 95.061058 18376.15625 97.610786 2305.02832 98.240303 2542.612061 149.023438 14326.924805 150.026382 5037.75 200.109406 2708.006836 247.372314 2440.492676 298.347015 3607.26416 304.265747 2580.371338 310.346405 12765.167969 340.114746 2532.654297 390.384216 4833.449219 392.399475 536212.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345502 PEPMASS=469.447 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C27H56N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-30-25(26(32)33)22-19-21-24-31-27(28)29/h25,30H,2-24H2,1H3,(H,32,33)(H4,28,29,31)/t25-/m0/s1 INCHIAUX=ZWBSWSITTAWQTE-VWLOTQADSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345502 SCANS=2475 52.15794 31468.824219 52.160671 311305.1875 54.305561 7352.293945 55.759441 7870.665039 56.0504 6874.84082 57.560848 7898.508301 59.49329 7444.575684 60.056469 43540.910156 65.441261 7373.379883 69.070663 10164.366211 69.593193 8443.212891 84.081383 687335.4375 84.088768 11524.573242 85.065163 16150.356445 86.096977 120774.648438 88.452713 7391.194824 89.946739 7450.713867 92.55233 24354.310547 97.076363 11503.748047 99.092171 75200.65625 102.091339 9985.25293 111.091957 40208.230469 112.075851 107346.390625 113.059776 9005.130859 117.359802 17188.789062 126.102577 184177.15625 127.078072 15686.99707 127.086662 164091.796875 128.118286 332564.34375 130.086166 45703.710938 134.618805 8054.603027 136.086868 15174.875 144.113083 1926444.875 144.125259 15631.626953 154.097443 68473.070312 172.107681 142465.0 174.091751 13871.601562 256.355164 9590.551758 298.346619 35420.605469 336.361847 21217.074219 364.393188 529343.25 366.409027 981118.0 375.503632 10086.224609 382.40329 13876.675781 391.405518 44173.5625 406.413879 79193.242188 408.381958 19392.890625 408.430328 101369.929688 409.414795 246883.03125 410.398926 639114.6875 425.456696 167208.828125 427.424805 22936.275391 433.428375 11311.306641 451.439026 11735.525391 452.421417 176420.65625 463.535431 9442.911133 469.307922 38502.679688 469.447144 5826643.5 469.557739 36049.929688 469.584991 43501.777344 470.449005 31458.125 492.78299 9640.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016345503 PEPMASS=469.447 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C27H56N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-30-27(29)31-24-21-19-22-25(28)26(32)33/h25H,2-24,28H2,1H3,(H,32,33)(H3,29,30,31)/t25-/m0/s1 INCHIAUX=UBJYKXLNVUDCNZ-VWLOTQADSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345503 SCANS=2476 52.15794 31468.824219 52.160671 311305.1875 54.305561 7352.293945 55.759441 7870.665039 56.0504 6874.84082 57.560848 7898.508301 59.49329 7444.575684 60.056469 43540.910156 65.441261 7373.379883 69.070663 10164.366211 69.593193 8443.212891 84.081383 687335.4375 84.088768 11524.573242 85.065163 16150.356445 86.096977 120774.648438 88.452713 7391.194824 89.946739 7450.713867 92.55233 24354.310547 97.076363 11503.748047 99.092171 75200.65625 102.091339 9985.25293 111.091957 40208.230469 112.075851 107346.390625 113.059776 9005.130859 117.359802 17188.789062 126.102577 184177.15625 127.078072 15686.99707 127.086662 164091.796875 128.118286 332564.34375 130.086166 45703.710938 134.618805 8054.603027 136.086868 15174.875 144.113083 1926444.875 144.125259 15631.626953 154.097443 68473.070312 172.107681 142465.0 174.091751 13871.601562 256.355164 9590.551758 298.346619 35420.605469 336.361847 21217.074219 364.393188 529343.25 366.409027 981118.0 375.503632 10086.224609 382.40329 13876.675781 391.405518 44173.5625 406.413879 79193.242188 408.381958 19392.890625 408.430328 101369.929688 409.414795 246883.03125 410.398926 639114.6875 425.456696 167208.828125 427.424805 22936.275391 433.428375 11311.306641 451.439026 11735.525391 452.421417 176420.65625 463.535431 9442.911133 469.307922 38502.679688 469.447144 5826643.5 469.557739 36049.929688 469.584991 43501.777344 470.449005 31458.125 492.78299 9640.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016345504 PEPMASS=412.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(27)21-24(26)25(28)29/h23-24,27H,2-22H2,1H3,(H,28,29) INCHIAUX=MZFXABGCTVYOSG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345504 SCANS=2477 50.665508 39284.261719 55.22105 44703.125 57.070438 175942.015625 62.87603 48583.796875 65.455856 46955.9375 65.896057 41713.789062 68.050301 510825.375 69.71357 45251.367188 71.086037 217730.265625 73.445343 55673.140625 85.101608 143506.6875 86.060654 1542624.375 92.55024 237700.96875 100.076103 1294785.875 103.092377 102146.726562 114.055237 278548.5625 132.065613 1575136.125 340.29184 67999.15625 348.361664 1474198.125 366.276672 195617.484375 366.37262 26024370.0 366.467377 183554.96875 394.368317 219934.96875 412.378052 60315448.0 412.492859 377465.40625 413.380493 111550.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016345505 PEPMASS=412.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22-23(27)21-24(26)25(28)29/h23-24,27H,2-22H2,1H3,(H,28,29) INCHIAUX=MZFXABGCTVYOSG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345505 SCANS=2478 50.260979 139143.546875 54.523762 146083.75 57.070759 194124.59375 68.050232 454594.25 69.531731 146847.15625 71.086143 192024.3125 71.404823 154552.28125 78.123848 171657.671875 79.519524 174767.125 80.913239 202444.296875 85.10183 204451.046875 86.060562 1963459.625 92.55294 1244321.5 100.075981 1532436.0 103.093193 323222.125 111.496979 181097.84375 114.055267 455999.46875 124.266617 183871.375 129.870331 169682.609375 132.065445 1315265.625 153.788452 221896.359375 182.974686 165661.46875 348.362274 1974925.625 366.371429 31156988.0 366.410004 4719761.0 394.367218 252947.796875 412.376617 87990360.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345506 PEPMASS=478.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C29H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30-26(29(33)34)23-25-20-21-27(31)28(32)24-25/h20-21,24,26,30-32H,2-19,22-23H2,1H3,(H,33,34) INCHIAUX=QKQKCPAAVAYZBT-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345506 SCANS=2479 53.154221 21975.583984 54.530628 2112.073242 55.479469 3023.411865 57.070648 4325.223633 58.095051 2336.141602 63.717239 2824.719482 71.086311 3221.584961 75.610909 2587.19751 88.03981 10700.432617 92.550987 5497.53418 98.683731 2383.995605 104.149582 2979.422607 107.049347 4210.622559 111.044197 5821.71875 135.044083 27451.990234 137.05983 9379.361328 139.038818 41910.007812 144.524536 3047.463135 151.063004 3258.151367 152.070679 32363.576172 159.42128 2874.3479 163.038574 17746.371094 166.085602 12875.15918 174.091293 5766.70459 181.049423 35449.992188 198.075882 3922.467529 199.077988 2607.450684 298.346283 42898.4375 353.399414 7809.932617 354.335724 7553.802734 407.191193 3778.463867 411.441711 3145.393311 412.445007 7855.744141 432.383362 267422.40625 473.733398 3046.727295 478.388947 443942.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345507 PEPMASS=412.412 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C26H53NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25(26(28)29)23-24(2)3/h24-25,27H,4-23H2,1-3H3,(H,28,29) INCHIAUX=LFYLNLUFRJQEAL-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345507 SCANS=2480 57.070591 14144.895508 57.67054 8882.830078 60.39558 8805.274414 68.050346 47690.75 71.086304 12434.103516 72.933243 8035.719238 84.541061 8516.362305 85.101578 17566.431641 86.060669 132122.890625 86.096863 16754.90625 86.536118 11034.250977 92.550987 80572.5 100.076088 122209.492188 101.490578 10083.566406 103.092697 27144.75 106.042572 11915.15332 114.055199 20105.71875 132.065491 125130.335938 240.108887 10921.242188 272.31488 10963.483398 348.361664 160815.15625 366.317688 10436.579102 366.371765 2385534.25 366.409637 260821.703125 367.374146 12602.765625 394.36615 29344.251953 412.377136 7138976.5 413.381012 44615.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016345508 PEPMASS=420.35 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Icosanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C23H49NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-23-28(25,26)27/h3-23H2,1-2H3,(H,25,26,27) INCHIAUX=CPXXJZDZIGHKKB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345508 SCANS=2481 57.070541 684253.6875 58.065899 688433.0 71.085991 770672.6875 84.51442 166931.015625 85.101768 486429.09375 87.26059 185775.734375 92.550903 1115948.0 105.086143 427831.0 122.026871 405941.84375 131.579468 223699.3125 138.021912 226890.234375 140.037415 22170612.0 324.362366 1827183.875 338.377747 650723.5 420.233582 716280.1875 420.349915 100222728.0 420.468567 606036.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016345509 PEPMASS=420.35 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Icosanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C23H49NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(2)22-23-28(25,26)27/h3-23H2,1-2H3,(H,25,26,27) INCHIAUX=CPXXJZDZIGHKKB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345509 SCANS=2482 57.068699 4757.292969 57.070801 46154.238281 58.063648 5298.37207 58.065979 49100.390625 68.853889 5980.114746 71.086319 48305.746094 77.182312 7045.040527 79.931236 6026.279785 83.06102 68004.195312 84.4776 6371.12207 85.101929 40618.753906 92.55172 16083.070312 95.06076 19530.830078 96.995857 13499.503906 100.086617 6575.71582 105.085854 11343.71875 122.026932 36450.273438 139.564941 6786.943848 140.037506 1489685.625 160.075745 9090.834961 236.049164 7084.477051 324.362671 148300.703125 338.376862 48964.667969 392.399597 130926.078125 420.233734 45101.289062 420.256226 37063.1875 420.350098 5822501.0 420.42981 203433.703125 420.469727 18059.765625 421.353485 17641.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016345510 PEPMASS=442.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Icosanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C26H51NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-25(26(29)30)23(2)31-24(3)28/h23,25,27H,4-22H2,1-3H3,(H,29,30)/t23-,25+/m1/s1 INCHIAUX=YUIBGPWGRZBRLM-NOZRDPDXSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345510 SCANS=2483 53.52623 15053.055664 56.050072 57817.613281 57.07082 93925.648438 64.933159 16393.056641 70.065697 73729.195312 71.08622 130104.007812 71.540627 16598.925781 74.0606 28524.648438 77.476196 14976.791992 81.089111 17689.621094 83.085983 27648.384766 85.101646 101035.671875 87.960838 17163.171875 88.076149 45439.847656 92.550041 32849.171875 98.060341 31250.683594 102.055382 278432.90625 105.684837 17482.148438 116.07077 203999.734375 144.080719 120631.28125 145.049545 80420.046875 145.083939 41928.339844 176.791183 18715.019531 199.60379 18286.720703 242.170502 17169.40625 243.621429 18443.621094 275.161896 16721.978516 310.345825 30008.859375 311.349457 79596.5 336.361847 695508.5 338.377106 154282.90625 354.372375 343679.71875 364.356628 223195.6875 382.367065 3206117.25 396.383057 166445.359375 400.378052 356754.375 424.377502 77644.453125 425.359528 31076.792969 442.330811 960924.5 442.38855 1790273.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345511 PEPMASS=500.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C28H53NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-29-25(28(33)34)22-24-35-27(32)21-20-26(30)31/h25,29H,2-24H2,1H3,(H,30,31)(H,33,34)/t25-/m0/s1 INCHIAUX=VHZBFGJWFXGZJX-VWLOTQADSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345511 SCANS=2484 55.596828 3537.646484 55.599258 11725.12793 70.065742 10623.929688 74.060661 3279.039795 88.039909 2930.200928 102.055321 20415.404297 120.066704 3117.424316 157.257217 3117.259766 276.67041 2964.96875 336.362 98988.320312 354.331604 4403.768066 354.37262 50863.523438 382.315857 3898.602295 382.367218 129276.992188 400.377716 42757.050781 500.393951 226785.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016345512 PEPMASS=402.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C28H51N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29-27-25-28-23-20-19-21-24-28/h19-21,23-24,29H,2-18,22,25-27H2,1H3 INCHIAUX=FDZFJNDFLZUPBG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345512 SCANS=2485 53.59549 146296.90625 55.7453 137470.609375 57.070629 281883.09375 62.974571 167421.8125 71.086227 271771.125 79.054657 471122.5 82.454918 158391.546875 85.101624 358751.53125 90.877182 197733.5625 92.548553 314834.9375 92.554848 579249.0 100.600609 305258.09375 103.0541 326676.34375 105.070183 44606996.0 122.096657 597512.0625 130.986481 152521.859375 143.527222 162833.546875 161.365387 159134.3125 163.091141 157658.96875 168.332993 174373.546875 310.347168 1244443.875 356.566193 193481.265625 402.29953 942025.625 402.320862 766747.25 402.408844 124500176.0 402.496704 705037.8125 402.518585 819815.0625 402.551331 280737.46875 403.414276 353399.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345513 PEPMASS=402.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C28H51N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-29-27-25-28-23-20-19-21-24-28/h19-21,23-24,29H,2-18,22,25-27H2,1H3 INCHIAUX=FDZFJNDFLZUPBG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:4720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345513 SCANS=2486 60.986851 2362.418701 62.038761 2585.081299 66.549339 1918.643677 84.846184 2135.476318 92.553062 13712.761719 105.070259 50692.699219 196.565201 2457.715576 232.345703 2938.426758 339.516602 2271.543701 387.426575 2341.962646 402.354187 3699.321289 402.409058 140190.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016345514 PEPMASS=406.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C22H47NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-27(24,25)26/h23H,2-22H2,1H3,(H,24,25,26) INCHIAUX=JGJJZZIIJKUXCP-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345514 SCANS=2487 57.070759 19492.728516 58.065842 8285.492188 71.086357 17436.720703 83.060837 10300.594727 83.708252 2164.081543 85.101692 14048.052734 91.164574 2152.339355 92.552742 20883.671875 95.060791 6189.870117 101.581993 3064.856201 105.070389 3623.803223 108.011757 25916.103516 122.096542 5017.697266 126.022018 279165.4375 137.434921 2873.068115 199.299255 2695.888428 237.008499 3159.850342 299.872864 2946.088867 324.361969 42740.753906 388.3685 3572.107178 406.334595 968625.5 406.414551 247380.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345515 PEPMASS=406.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C22H47NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22-27(24,25)26/h23H,2-22H2,1H3,(H,24,25,26) INCHIAUX=JGJJZZIIJKUXCP-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345515 SCANS=2488 57.07066 14422.46875 58.06319 8678.9375 58.065971 165936.90625 71.086143 16249.972656 83.060951 73806.59375 85.101608 18025.214844 92.55143 41866.90625 93.537933 6775.854004 95.060791 72990.304688 96.429398 6072.363281 101.602173 14445.960938 108.011597 32225.195312 122.391563 7575.54248 126.012962 13889.615234 126.022034 217559.578125 126.030739 13438.964844 126.1026 7640.637695 137.059784 8510.376953 140.037506 23791.871094 150.170456 7754.625977 152.689514 7931.807129 237.010605 7729.024414 258.025085 9794.6875 300.159882 6598.203613 310.343658 8606.306641 312.362122 50887.5625 324.361847 658939.0625 337.104614 7754.908203 404.398529 34839.339844 406.224823 8387.616211 406.242371 11123.374023 406.333893 1088368.625 406.414795 4049103.75 406.524628 23956.658203 406.557312 12842.266602 415.57132 8613.545898 END IONS BEGIN IONS TITLE=CCMSLIB00016345516 PEPMASS=441.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C30H52N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-31-26-24-28-27-32-30-23-20-19-22-29(28)30/h19-20,22-23,27,31-32H,2-18,21,24-26H2,1H3 INCHIAUX=KYMWINPSXAWPKW-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345516 SCANS=2489 50.811829 23059.816406 58.718189 25306.011719 59.138962 23632.964844 72.617577 29076.421875 86.007004 24184.228516 86.621597 31258.429688 92.550461 225031.234375 107.150681 24323.558594 118.065193 47103.109375 124.346123 30553.132812 132.080765 305184.78125 144.080704 3722311.0 263.263306 31066.128906 310.346436 2519422.25 424.358887 50677.757812 441.420135 1458620.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345517 PEPMASS=418.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C28H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-26-24-27-20-22-28(30)23-21-27/h20-23,29-30H,2-19,24-26H2,1H3 INCHIAUX=SXRDWXQNYBTCDR-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch2_P7_B5.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345517 SCANS=2490 52.82864 24685.109375 57.070679 75723.3125 67.929153 27589.359375 71.086441 30472.140625 82.893631 31003.244141 87.762093 32224.810547 91.054611 93184.679688 92.553307 151093.734375 93.07029 279885.84375 95.049454 41677.242188 103.054527 96298.421875 104.599274 36807.078125 105.069748 40063.238281 110.563492 29663.929688 121.064934 11804713.0 129.823502 33381.613281 189.627777 34758.246094 198.583481 31365.322266 283.519226 38388.085938 298.346375 1384276.0 400.393616 80360.0625 418.403778 11585119.0 419.407318 58044.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016345518 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H13NO3/c1-9(2,8(11)12)10-6-7-4-3-5-13-7/h3-5,10H,6H2,1-2H3,(H,11,12) INCHIAUX=NYKBFAIOLQWKFD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345518 SCANS=2491 51.344601 7966.677246 53.039501 36294.398438 75.355042 8593.297852 81.034119 5039066.5 81.043892 29038.671875 81.046753 13447.105469 92.550636 21872.263672 102.055099 14561.429688 126.691658 9831.469727 127.31675 10472.685547 132.363602 11482.443359 140.445007 9854.938477 145.170624 15377.904297 154.295959 10091.28125 184.096558 320249.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345519 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H13NO3/c1-9(2,8(11)12)10-6-7-4-3-5-13-7/h3-5,10H,6H2,1-2H3,(H,11,12) INCHIAUX=NYKBFAIOLQWKFD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345519 SCANS=2492 53.039349 26654.433594 63.25341 10919.492188 68.002151 9875.046875 70.518013 11219.196289 81.034111 2599666.5 92.550003 52774.558594 92.556282 22255.832031 155.388504 11907.212891 184.095978 20845.003906 203.899734 11255.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016345520 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccco2)CCCC1 INCHI=InChI=1S/C11H15NO3/c13-10(14)11(5-1-2-6-11)12-8-9-4-3-7-15-9/h3-4,7,12H,1-2,5-6,8H2,(H,13,14) INCHIAUX=VLCKUWMCVUCNHO-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345520 SCANS=2493 53.039341 162717.71875 57.491508 29960.107422 66.522423 29018.072266 81.024117 132160.359375 81.026382 71900.585938 81.034103 20251726.0 81.043877 123308.140625 81.046829 40485.933594 81.052841 36817.574219 92.55275 278405.21875 97.052422 79505.3125 97.076408 520699.6875 98.059952 37124.332031 108.402283 34639.339844 109.076317 171461.078125 114.128273 53264.386719 142.086014 45307.242188 164.107651 83737.9375 175.454529 31791.625 180.098358 28075.410156 182.619019 31258.171875 210.111984 566367.5 210.196121 914147.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345521 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccco2)CCCC1 INCHI=InChI=1S/C11H15NO3/c13-10(14)11(5-1-2-6-11)12-8-9-4-3-7-15-9/h3-4,7,12H,1-2,5-6,8H2,(H,13,14) INCHIAUX=VLCKUWMCVUCNHO-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345521 SCANS=2494 53.039478 703101.5625 81.024094 546162.9375 81.026382 334541.0625 81.034119 85761232.0 81.043907 511700.0 81.046799 156127.75 81.053139 115081.015625 88.767593 118347.0 92.548897 365999.875 92.554977 223895.203125 97.052963 379291.03125 98.060806 170104.53125 164.107376 417224.28125 210.112228 1877200.625 210.196884 160498.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016345522 PEPMASS=158.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCc1ccco1 INCHI=InChI=1S/C7H11NOS/c10-5-3-8-6-7-2-1-4-9-7/h1-2,4,8,10H,3,5-6H2 INCHIAUX=DEJVFXKQHDNVER-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345522 SCANS=2495 53.039471 805021.3125 56.187389 117573.546875 58.784512 129388.953125 60.510681 134719.6875 81.024117 757358.125 81.026367 393541.5 81.034103 110214880.0 81.044197 688036.375 81.04673 365331.15625 81.052742 184888.3125 82.037643 261852.0 85.011078 170165.828125 92.551376 421346.5 96.060463 136281.078125 98.060623 267344.09375 103.815948 134097.65625 109.28125 148026.53125 110.857407 197490.4375 113.005798 4092227.5 120.321999 176993.765625 141.036926 745209.875 158.063416 437569.84375 158.128845 514606.5625 160.524246 132269.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016345523 PEPMASS=158.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCc1ccco1 INCHI=InChI=1S/C7H11NOS/c10-5-3-8-6-7-2-1-4-9-7/h1-2,4,8,10H,3,5-6H2 INCHIAUX=DEJVFXKQHDNVER-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345523 SCANS=2496 50.591991 56338.078125 53.039452 103535.65625 60.101139 64888.105469 70.07254 64948.382812 70.404129 80401.085938 81.034111 12429653.0 82.037468 245978.125 83.03788 95439.726562 92.548882 207738.953125 92.555031 119377.359375 113.005707 511026.28125 137.606216 74907.734375 141.03714 124182.28125 142.670151 73231.5625 158.062958 107744.984375 158.12883 252577.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016345524 PEPMASS=202.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccco1 INCHI=InChI=1S/C8H11NO3S/c10-8(11)7(5-13)9-4-6-2-1-3-12-6/h1-3,7,9,13H,4-5H2,(H,10,11) INCHIAUX=ZQSVBPZUQXSPSJ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345524 SCANS=2497 51.32542 61903.96875 52.13134 71676.617188 53.03936 342839.875 64.733131 77095.0 70.625008 68117.929688 80.819473 82199.773438 80.985229 81289.789062 81.034103 40885836.0 81.0439 210378.453125 81.073723 71564.929688 87.482521 76971.757812 92.551849 145222.140625 98.060532 249515.78125 112.020943 85495.320312 113.005783 1595347.375 129.325867 83927.5 131.015564 92189.257812 138.036865 122782.453125 156.047485 708840.5625 158.029175 89770.0 184.042603 472991.53125 202.053665 576377.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345525 PEPMASS=202.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccco1 INCHI=InChI=1S/C8H11NO3S/c10-8(11)7(5-13)9-4-6-2-1-3-12-6/h1-3,7,9,13H,4-5H2,(H,10,11) INCHIAUX=ZQSVBPZUQXSPSJ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345525 SCANS=2498 53.039371 5163.408691 55.442089 1395.830444 64.174606 1496.75293 81.034103 533830.875 82.037369 26428.486328 82.808983 1613.96582 83.04995 5387.651367 88.022186 2628.265869 92.552452 5181.17334 98.060463 3457.950195 111.044273 35922.835938 113.005547 16230.697266 116.055511 1877.442993 138.037186 4826.164062 142.040527 2722.878418 156.047546 17829.449219 184.042862 3551.90332 202.053543 7577.140137 202.09642 2928.32959 202.134048 6618.492676 202.16272 2292.482178 END IONS BEGIN IONS TITLE=CCMSLIB00016345526 PEPMASS=155.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccco1 INCHI=InChI=1S/C8H14N2O/c9-4-2-5-10-7-8-3-1-6-11-8/h1,3,6,10H,2,4-5,7,9H2 INCHIAUX=CJYLPHZWTNERHX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345526 SCANS=2499 53.03952 61005.652344 58.065979 201308.828125 64.919167 19287.068359 68.050201 53846.675781 81.024422 52481.089844 81.030411 145626.296875 81.034126 9409833.0 81.043983 51632.492188 82.065697 66278.25 83.049828 293339.96875 92.549347 34271.65625 92.554153 25839.296875 94.065666 33053.144531 98.060333 218355.78125 98.064987 18143.447266 101.207199 23873.035156 110.060417 199302.359375 112.075974 1118020.0 120.081108 43410.175781 126.091621 75736.007812 136.458054 21918.224609 137.107269 569185.5625 138.075592 33631.179688 138.091232 1884508.75 155.117767 2435447.25 155.272659 26251.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016345527 PEPMASS=283.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccco1)C(=O)O)NC INCHI=InChI=1S/C13H22N4O3/c1-14-13(15-2)16-7-3-6-11(12(18)19)17-9-10-5-4-8-20-10/h4-5,8,11,17H,3,6-7,9H2,1-2H3,(H,18,19)(H2,14,15,16)/t11-/m0/s1 INCHIAUX=SDWTVWNOOFXWMZ-NSHDSACASA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345527 SCANS=2500 53.03941 37940.347656 56.172951 31733.960938 57.754879 39240.949219 65.40657 36477.445312 65.996971 30585.433594 68.618057 28729.554688 70.062729 30305.132812 70.065964 326455.125 71.061043 87035.859375 72.081306 71325.484375 78.892891 28712.654297 80.961441 33576.277344 81.034119 4233653.0 81.038193 72920.726562 85.262657 33340.621094 87.079727 57579.863281 88.087502 2305686.25 92.548714 123617.65625 92.555252 105738.585938 98.060448 62891.261719 100.087173 56549.886719 113.071457 56950.550781 114.055321 177715.859375 114.102859 49176.984375 114.402443 34858.785156 115.11068 443333.78125 116.071114 275163.8125 140.118317 33810.644531 141.102264 90073.0 142.133713 131619.875 147.100128 72036.304688 152.106628 440553.53125 158.128693 2868340.5 166.779526 33006.691406 168.113464 46904.144531 177.101288 35925.730469 186.12323 115939.015625 186.148834 53142.726562 194.12851 323665.84375 195.113144 55902.296875 196.096741 1287209.875 202.142365 892489.375 203.150253 48196.949219 213.122711 45084.617188 238.099533 39667.4375 238.11824 1802894.75 238.1539 57726.472656 239.186569 142567.03125 253.30278 41879.0 253.535278 36610.816406 265.164734 36449.632812 283.176056 11908205.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345528 PEPMASS=305.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccco1)C(=O)O)NC INCHI=InChI=1S/C13H22N4O3/c1-14-13(15-2)16-7-3-6-11(12(18)19)17-9-10-5-4-8-20-10/h4-5,8,11,17H,3,6-7,9H2,1-2H3,(H,18,19)(H2,14,15,16)/t11-/m0/s1 INCHIAUX=SDWTVWNOOFXWMZ-NSHDSACASA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345528 SCANS=2501 55.71983 1932.391846 56.446701 2438.843262 70.778152 2304.52417 76.076073 4710.983398 81.034103 8678.732422 81.070312 3575.526123 85.042717 2578.995117 88.087708 3791.625244 92.047684 5357.625 93.042587 5819.650391 110.069183 10283.775391 117.617104 2195.408447 118.279259 2142.198975 121.677849 2149.754883 123.83429 2186.601562 125.206352 2407.199707 135.052643 7827.074219 136.036423 8020.239258 136.046616 2861.997559 137.068481 2676.538574 138.05249 8823.583984 150.052368 25652.654297 152.106766 3458.868164 163.047394 6154.847168 170.189316 2295.032227 172.072845 4898.436523 180.109528 3711.149414 190.083206 12357.007812 190.095337 12360.350586 194.942276 2804.773193 198.10022 3263.885498 206.113266 20352.539062 207.12146 4582.225098 208.105286 5949.696777 216.110809 18451.464844 217.094513 402393.25 218.078461 527589.5 235.105164 7878.542969 242.089066 11857.048828 243.073212 9935.267578 260.100128 203790.984375 261.167694 4819.812012 279.639618 2444.945801 287.147339 311820.84375 288.131317 22129.539062 305.157806 336859.09375 305.256165 3126.5354 320.927521 2952.287354 END IONS BEGIN IONS TITLE=CCMSLIB00016345529 PEPMASS=283.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccco1 INCHI=InChI=1S/C13H22N4O3/c1-15-13(16-7-3-6-11(14)12(18)19)17(2)9-10-5-4-8-20-10/h4-5,8,11H,3,6-7,9,14H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1 INCHIAUX=KMMFJOVIHBQLKL-NSHDSACASA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345529 SCANS=2502 53.03941 37940.347656 56.172951 31733.960938 57.754879 39240.949219 65.40657 36477.445312 65.996971 30585.433594 68.618057 28729.554688 70.062729 30305.132812 70.065964 326455.125 71.061043 87035.859375 72.081306 71325.484375 78.892891 28712.654297 80.961441 33576.277344 81.034119 4233653.0 81.038193 72920.726562 85.262657 33340.621094 87.079727 57579.863281 88.087502 2305686.25 92.548714 123617.65625 92.555252 105738.585938 98.060448 62891.261719 100.087173 56549.886719 113.071457 56950.550781 114.055321 177715.859375 114.102859 49176.984375 114.402443 34858.785156 115.11068 443333.78125 116.071114 275163.8125 140.118317 33810.644531 141.102264 90073.0 142.133713 131619.875 147.100128 72036.304688 152.106628 440553.53125 158.128693 2868340.5 166.779526 33006.691406 168.113464 46904.144531 177.101288 35925.730469 186.12323 115939.015625 186.148834 53142.726562 194.12851 323665.84375 195.113144 55902.296875 196.096741 1287209.875 202.142365 892489.375 203.150253 48196.949219 213.122711 45084.617188 238.099533 39667.4375 238.11824 1802894.75 238.1539 57726.472656 239.186569 142567.03125 253.30278 41879.0 253.535278 36610.816406 265.164734 36449.632812 283.176056 11908205.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345530 PEPMASS=305.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccco1 INCHI=InChI=1S/C13H22N4O3/c1-15-13(16-7-3-6-11(14)12(18)19)17(2)9-10-5-4-8-20-10/h4-5,8,11H,3,6-7,9,14H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1 INCHIAUX=KMMFJOVIHBQLKL-NSHDSACASA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345530 SCANS=2503 55.71983 1932.391846 56.446701 2438.843262 70.778152 2304.52417 76.076073 4710.983398 81.034103 8678.732422 81.070312 3575.526123 85.042717 2578.995117 88.087708 3791.625244 92.047684 5357.625 93.042587 5819.650391 110.069183 10283.775391 117.617104 2195.408447 118.279259 2142.198975 121.677849 2149.754883 123.83429 2186.601562 125.206352 2407.199707 135.052643 7827.074219 136.036423 8020.239258 136.046616 2861.997559 137.068481 2676.538574 138.05249 8823.583984 150.052368 25652.654297 152.106766 3458.868164 163.047394 6154.847168 170.189316 2295.032227 172.072845 4898.436523 180.109528 3711.149414 190.083206 12357.007812 190.095337 12360.350586 194.942276 2804.773193 198.10022 3263.885498 206.113266 20352.539062 207.12146 4582.225098 208.105286 5949.696777 216.110809 18451.464844 217.094513 402393.25 218.078461 527589.5 235.105164 7878.542969 242.089066 11857.048828 243.073212 9935.267578 260.100128 203790.984375 261.167694 4819.812012 279.639618 2444.945801 287.147339 311820.84375 288.131317 22129.539062 305.157806 336859.09375 305.256165 3126.5354 320.927521 2952.287354 END IONS BEGIN IONS TITLE=CCMSLIB00016345531 PEPMASS=331.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Furfural (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccco1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H18N2O6S/c16-11(15-10(7-22)13(19)20)4-3-9(12(17)18)14-6-8-2-1-5-21-8/h1-2,5,9-10,14,22H,3-4,6-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=KYXXIXRKZUQDIO-UWVGGRQHSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345531 SCANS=2504 53.039459 19975.021484 68.933609 3122.750977 73.798553 2977.264648 75.027092 4636.549316 76.793671 3608.389893 81.024117 13341.771484 81.026413 9210.037109 81.034126 1946036.75 81.044159 13350.407227 82.037399 4135.443359 84.044968 16998.111328 92.54908 9943.132812 92.554993 5076.499023 98.060471 8648.775391 99.044167 4953.555664 113.005898 36737.957031 114.055527 10176.292969 122.027046 45191.261719 122.060051 7136.478027 123.634804 3611.72168 124.087097 45555.652344 125.090683 22513.267578 130.04985 44771.136719 130.065277 4544.862305 131.049225 8093.487305 136.075729 12479.675781 142.032761 19700.816406 142.049805 65468.550781 143.682007 3746.028076 147.076935 4309.054688 152.107132 12995.46875 156.047729 35957.105469 164.070435 30941.666016 174.059402 4632.146973 174.094772 5287.533203 182.081665 12288.504883 184.042221 17947.494141 185.025925 18008.96875 186.021454 8342.12793 188.037216 34647.8125 192.065781 5320.713379 202.037354 4096.932129 202.05304 204524.171875 202.072159 8792.042969 210.058807 3698.778809 210.075851 210509.890625 217.083313 4785.445312 228.08696 9268.966797 234.042557 44830.390625 234.150406 6993.427734 251.069855 11951.827148 268.063843 11237.865234 285.090027 11229.844727 313.085114 12514.716797 314.068604 15040.370117 331.095276 257354.65625 331.148407 27468.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016345532 PEPMASS=331.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Furfural (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccco1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H18N2O6S/c16-11(15-10(7-22)13(19)20)4-3-9(12(17)18)14-6-8-2-1-5-21-8/h1-2,5,9-10,14,22H,3-4,6-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=KYXXIXRKZUQDIO-UWVGGRQHSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345532 SCANS=2505 53.039551 12962.941406 57.412289 3276.355225 66.36879 3459.716553 69.270103 3508.447021 81.034149 1274465.5 81.19236 3988.981201 84.045082 13864.966797 86.015419 5768.750977 90.977219 70065.179688 92.55217 6567.714844 95.0924 4325.931152 98.060547 8288.111328 104.765152 4488.742676 111.963463 3594.746826 113.005989 22121.382812 114.055496 5619.36084 122.027199 33058.507812 124.086937 34316.804688 125.090584 24259.253906 130.050064 33195.679688 136.075958 9582.347656 142.032425 15702.873047 142.049774 38854.125 156.048141 15011.583984 158.963867 76291.945312 164.070709 28315.513672 182.081573 8360.808594 184.043365 10864.205078 185.026306 20327.875 188.03743 25665.142578 202.052994 126996.117188 206.022461 8778.392578 210.075714 144076.828125 210.095078 7760.290527 215.680801 3770.354736 226.951111 36256.3125 228.086075 6065.664551 229.333511 4264.528809 234.043304 33979.558594 251.068314 5733.760742 285.091064 6519.044434 300.491547 4685.945801 314.069427 14959.956055 320.834137 4033.894043 331.095581 162346.75 331.146942 13525.515625 354.209564 3869.301758 END IONS BEGIN IONS TITLE=CCMSLIB00016345533 PEPMASS=353.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccco1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H18N2O6S/c16-11(15-10(7-22)13(19)20)4-3-9(12(17)18)14-6-8-2-1-5-21-8/h1-2,5,9-10,14,22H,3-4,6-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=KYXXIXRKZUQDIO-UWVGGRQHSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345533 SCANS=2506 64.630623 9177.714844 67.800003 8361.308594 81.034126 73218.914062 81.527489 9529.431641 82.037369 32721.976562 84.386993 8682.761719 92.551697 57258.070312 108.042877 12334.645508 118.90036 8576.910156 122.057793 34237.371094 123.060638 13647.280273 144.008926 116296.078125 145.012527 23371.707031 152.032227 24266.427734 153.034866 11606.826172 156.746124 9232.754883 163.789413 10324.362305 164.031845 8641.692383 188.068039 15946.075195 189.071762 13622.601562 207.007812 16827.925781 207.081085 13825.651367 208.012329 14770.99707 210.019348 24811.410156 211.022217 30524.513672 221.05368 10064.65332 224.03656 20356.15625 225.037949 18394.306641 228.029007 13214.483398 232.057755 398908.46875 232.080811 19962.560547 233.061096 891488.3125 251.072083 19197.804688 256.024017 21564.306641 257.027344 49465.269531 309.057373 10722.756836 336.06958 185318.296875 354.080292 1289536.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345534 PEPMASS=260.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1ccco1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H17NO6/c13-5-8(10(16)11(17)9(15)6-14)12-4-7-2-1-3-18-7/h1-3,5,8-12,14-17H,4,6H2/t8-,9+,10+,11+/m0/s1 INCHIAUX=FTSMWCUANIXDOV-LNFKQOIKSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345534 SCANS=2507 53.039398 21744.367188 55.018761 19961.048828 81.024017 30921.195312 81.034142 4005114.25 81.04393 24601.269531 92.553421 46195.722656 94.065727 20095.279297 115.88282 8985.091797 122.060181 1131918.625 162.076157 47261.515625 164.071091 14525.958984 192.958862 9906.038086 212.804214 10361.125977 222.296875 10796.006836 224.091278 46283.882812 242.101913 1294795.75 252.963226 9988.462891 260.112762 221048.703125 272.510345 9762.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016345535 PEPMASS=282.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1ccco1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H17NO6/c13-5-8(10(16)11(17)9(15)6-14)12-4-7-2-1-3-18-7/h1-3,5,8-12,14-17H,4,6H2/t8-,9+,10+,11+/m0/s1 INCHIAUX=FTSMWCUANIXDOV-LNFKQOIKSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345535 SCANS=2508 51.253391 4979.317871 56.997372 5046.88916 81.01915 70917.15625 81.034058 7723.802734 84.645592 5520.400879 92.553146 19361.142578 99.091522 6433.716309 111.029251 13004.541016 113.020897 16163.408203 126.191269 5369.190918 143.031433 1005202.75 162.052383 702060.125 192.063049 77507.890625 201.060959 15216.962891 282.094452 504898.875 304.911102 5760.618164 END IONS BEGIN IONS TITLE=CCMSLIB00016345536 PEPMASS=388.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C15H21N3O7S/c19-12(18-11(8-26)14(22)17-7-13(20)21)4-3-10(15(23)24)16-6-9-2-1-5-25-9/h1-2,5,10-11,16,26H,3-4,6-8H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24) INCHIAUX=PZZHOSGBFOXSRB-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345536 SCANS=2509 53.039398 73030.789062 55.1819 19715.128906 55.795341 21922.230469 62.505322 19653.939453 67.181717 21199.685547 76.022202 145159.953125 76.272957 22520.832031 76.737473 23288.974609 78.615753 20804.537109 81.034119 5821890.5 81.04409 36858.445312 84.044983 75023.117188 88.022247 41164.40625 92.552193 135701.84375 109.517899 21300.474609 113.006042 67067.679688 114.055702 34296.828125 116.01638 123495.367188 123.068153 25331.935547 130.049789 179112.765625 139.020905 128314.53125 142.032501 112838.992188 142.049942 176908.453125 144.011307 140279.71875 147.076248 35147.65625 150.391449 24769.835938 156.047501 796728.9375 156.05954 44304.464844 162.021729 615545.375 164.070465 35946.355469 170.026688 120243.742188 174.050232 110961.054688 179.048309 848005.5625 179.063965 50594.132812 184.04248 60076.636719 210.075851 608842.375 210.09494 38435.441406 213.069412 71289.578125 231.044403 36634.242188 233.058121 60034.875 241.06514 98666.984375 242.047745 218445.328125 245.058411 152304.703125 254.829971 26627.960938 259.074463 808540.0 273.054382 39671.347656 291.064453 97004.507812 295.074738 31743.607422 297.039398 24566.150391 303.426208 25368.335938 308.092316 58993.6875 313.084991 267669.59375 370.106842 48988.984375 388.116272 502074.09375 388.162109 33793.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016345537 PEPMASS=410.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C15H21N3O7S/c19-12(18-11(8-26)14(22)17-7-13(20)21)4-3-10(15(23)24)16-6-9-2-1-5-25-9/h1-2,5,10-11,16,26H,3-4,6-8H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24) INCHIAUX=PZZHOSGBFOXSRB-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345537 SCANS=2510 58.425079 13997.925781 58.564548 14858.78418 71.848244 17571.894531 81.034103 117373.203125 86.986237 16573.140625 90.625793 17504.582031 91.418327 14112.255859 92.550034 86683.960938 92.556259 29738.445312 110.765457 15786.291016 122.05735 31725.951172 127.314659 16399.326172 140.014008 22577.332031 144.009109 19793.146484 150.750015 17523.982422 164.031555 39543.535156 167.04216 20835.488281 178.047165 20685.994141 184.003799 45508.425781 187.083496 23838.457031 188.067963 45415.847656 196.045303 87693.601562 201.030197 667565.8125 205.058029 45209.839844 209.052643 150586.71875 210.018936 91352.859375 217.058075 23452.871094 220.004791 31159.652344 221.989487 24469.626953 228.028351 26366.242188 231.073532 41499.9375 232.039749 13512.929688 232.057739 916831.9375 232.081619 30646.652344 239.064011 63341.054688 242.032684 77405.28125 249.049927 29782.697266 251.064606 54676.714844 254.146164 19363.867188 256.02478 140341.390625 267.040161 301970.375 275.099335 30503.447266 279.05835 106188.5625 281.055756 88032.679688 285.0513 681229.25 285.083038 37068.898438 291.077362 89621.882812 295.035217 27906.074219 298.082123 48461.652344 309.088165 78108.101562 312.062347 22539.412109 313.045959 640990.75 329.064087 36104.683594 332.120697 36047.320312 335.064636 96894.578125 348.098755 52021.710938 353.076324 90798.875 365.07785 73174.976562 366.109344 237284.34375 376.111664 36835.121094 392.087952 376720.53125 393.07135 24207.410156 410.098816 5753488.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345538 PEPMASS=216.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1ccco1 INCHI=InChI=1S/C9H13NO3S/c11-9(12)8(3-5-14)10-6-7-2-1-4-13-7/h1-2,4,8,10,14H,3,5-6H2,(H,11,12)/t8-/m0/s1 INCHIAUX=AEAJHVFDAPEQCL-QMMMGPOBSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345538 SCANS=2511 51.895279 327004.09375 53.03941 1340926.625 60.31818 390405.5625 81.024437 904161.6875 81.026413 917772.875 81.034149 175666640.0 81.043983 985545.5 83.04985 2027483.125 88.022217 5827499.5 92.54834 720169.0 92.554703 1521119.0 102.037361 379720.625 109.392113 393939.5 111.801903 417411.25 119.302307 385994.53125 122.592308 393755.21875 134.016525 705711.0 134.027023 18896890.0 200.87381 450661.65625 216.069641 1747594.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345539 PEPMASS=206.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccco1 INCHI=InChI=1S/C11H15N3O/c1-14(8-11-3-2-6-15-11)5-4-10-7-12-9-13-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,12,13) INCHIAUX=RWMXYXWGAYKKJL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345539 SCANS=2512 56.877201 574008.625 58.82132 558501.8125 73.892937 595073.125 81.034081 84657480.0 81.038239 1226055.875 81.061462 768243.5625 84.404472 606710.75 92.551659 3117909.5 94.502151 691177.5 95.06073 3978617.25 97.076431 6158224.0 105.711678 693721.25 109.076263 88937240.0 109.082237 1677776.125 123.383392 648794.875 124.079117 978031.1875 124.087082 7784437.0 125.128281 685458.875 126.102783 3540260.25 136.08699 2335927.0 138.102417 11467051.0 161.106888 2288929.75 178.133514 2245159.25 181.999756 584937.1875 188.118057 26497714.0 189.101883 7612958.0 206.12854 127047240.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345540 PEPMASS=206.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccco1 INCHI=InChI=1S/C11H15N3O/c1-14(8-11-3-2-6-15-11)5-4-10-7-12-9-13-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,12,13) INCHIAUX=RWMXYXWGAYKKJL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345540 SCANS=2513 50.462959 277546.125 52.804871 281644.09375 53.039501 806485.0625 56.17775 288885.09375 56.49918 291719.875 60.349289 280132.21875 61.637482 316250.125 68.050201 946277.1875 73.837646 269625.65625 81.034111 101490840.0 81.043953 513358.5 83.06105 448976.25 92.550194 1297189.125 92.555817 555170.5 95.06086 3404234.25 97.0765 5357835.0 109.076302 99859552.0 110.060158 429933.9375 124.086983 8773367.0 126.102737 3373180.25 136.086655 2673777.25 138.102448 10982509.0 147.091782 924260.875 148.076172 319100.71875 161.10733 2349138.5 177.101501 808422.8125 178.133896 3487120.25 179.11763 605354.8125 179.935944 318883.1875 188.118042 26750630.0 189.102051 9214365.0 206.128586 133411512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345541 PEPMASS=206.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccco1 INCHI=InChI=1S/C11H15N3O/c1-14(8-11-3-2-6-15-11)5-4-10-7-12-9-13-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,12,13) INCHIAUX=RWMXYXWGAYKKJL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345541 SCANS=2514 51.503929 388722.4375 59.92025 360022.25 63.782162 403213.375 81.034111 54788796.0 81.038277 899526.375 88.639893 490407.1875 89.701073 418867.21875 92.552589 1083704.625 95.060806 1735266.0 97.076477 3104318.5 108.40155 406253.125 109.076309 52943348.0 109.082092 1011319.6875 110.060257 879009.875 124.087227 4551849.0 126.102547 2163542.0 128.22525 442121.59375 136.086899 1355563.5 138.102509 6926225.0 138.586792 416613.53125 145.134186 459541.28125 147.091019 588717.5 161.107025 1275073.25 178.133591 1411571.25 188.118057 15237784.0 189.102356 4821064.5 206.128616 74292632.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345542 PEPMASS=206.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccco1 INCHI=InChI=1S/C11H15N3O/c1-14(8-11-3-2-6-15-11)5-4-10-7-12-9-13-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,12,13) INCHIAUX=RWMXYXWGAYKKJL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345542 SCANS=2515 61.59581 158502.65625 65.735573 181316.796875 80.032082 222521.765625 81.034119 24854758.0 92.553482 333458.53125 95.060768 1052246.875 97.076538 1473681.5 108.292374 219693.8125 109.076317 25788260.0 123.943047 171478.46875 124.086967 2188816.0 126.102409 1014137.6875 129.595261 181550.765625 136.08696 879656.375 138.102554 3062915.5 157.026169 203588.28125 161.107178 520215.375 178.13327 1010790.5625 179.118317 204061.734375 188.118042 7439092.5 188.134735 366213.59375 189.102325 2536048.25 202.154663 191286.78125 206.128616 37888500.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345543 PEPMASS=228.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccco1 INCHI=InChI=1S/C11H15N3O/c1-14(8-11-3-2-6-15-11)5-4-10-7-12-9-13-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,12,13) INCHIAUX=RWMXYXWGAYKKJL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345543 SCANS=2516 56.402222 1720.692749 75.026772 6940.320312 81.034081 50950.789062 81.07029 6367.930664 92.053162 2193.52124 92.549522 4833.195312 92.555351 3636.445068 95.049393 3395.589111 100.038918 3751.846924 116.070953 5085.901855 124.075768 2920.950195 125.119904 1905.104492 126.66011 2187.196777 135.332108 2142.471191 146.02739 3137.31665 228.071213 10928.835938 228.110367 633348.75 236.201279 2456.21582 END IONS BEGIN IONS TITLE=CCMSLIB00016345544 PEPMASS=228.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccco1 INCHI=InChI=1S/C11H15N3O/c1-14(8-11-3-2-6-15-11)5-4-10-7-12-9-13-10/h2-3,6-7,9H,4-5,8H2,1H3,(H,12,13) INCHIAUX=RWMXYXWGAYKKJL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345544 SCANS=2517 55.87624 1477.643799 56.633591 1530.444458 72.045067 2363.291016 72.081482 14052.597656 74.907417 1647.046387 75.027046 2194.156006 81.034126 51174.671875 92.55172 6364.543945 114.083397 4531.522949 114.091591 155104.765625 114.100182 1959.070801 115.095177 2044.164917 121.658569 2095.962891 131.117874 390609.0625 132.121109 7835.323242 137.033401 2033.05835 228.110336 127628.289062 228.268158 6371.04834 END IONS BEGIN IONS TITLE=CCMSLIB00016345545 PEPMASS=250.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C12H15N3O3/c1-15-8-13-6-9(15)5-11(12(16)17)14-7-10-3-2-4-18-10/h2-4,6,8,11,14H,5,7H2,1H3,(H,16,17)/t11-/m0/s1 INCHIAUX=MGBRIUNZMJBRDZ-NSHDSACASA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345545 SCANS=2518 50.288761 32845.3125 65.65712 30067.080078 69.245811 37643.550781 70.927917 38504.777344 77.794724 33191.78125 81.034073 152055.53125 92.54924 83586.195312 92.554176 66629.828125 94.22596 32588.275391 96.062317 63667.1875 96.068672 2065080.75 96.075157 65867.40625 97.076553 238144.265625 109.068657 64945.023438 109.076286 1790054.125 109.084053 54765.472656 110.071541 908475.4375 110.077522 29301.185547 115.16523 33556.609375 124.087013 6378790.0 125.071114 117058.320312 125.09481 4121577.25 133.307999 36456.714844 141.065918 53338.519531 152.107193 61004.46875 153.065826 479817.1875 153.110153 49817.929688 183.749222 33321.132812 206.12854 193201.109375 224.78186 36737.105469 232.107925 90283.59375 250.118271 7759403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345546 PEPMASS=272.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C12H15N3O3/c1-15-8-13-6-9(15)5-11(12(16)17)14-7-10-3-2-4-18-10/h2-4,6,8,11,14H,5,7H2,1H3,(H,16,17)/t11-/m0/s1 INCHIAUX=MGBRIUNZMJBRDZ-NSHDSACASA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345546 SCANS=2519 50.4589 2006.058716 62.34576 1913.312988 70.650383 2104.237061 81.033974 16072.172852 92.550858 11344.839844 96.005707 3799.412598 96.068367 2253.385254 97.076157 5620.562012 101.010841 2701.481445 103.882927 3043.775146 119.058006 28305.972656 120.042931 2649.516113 123.116341 2775.670898 131.05835 5363.472656 132.041962 41396.617188 146.068375 4131.090332 150.052338 19687.091797 161.058411 2723.991211 172.318985 2297.006104 175.047577 43086.152344 175.071503 2452.658447 176.031662 471954.9375 191.105988 3615.920654 198.073929 2419.247803 199.083969 15352.620117 207.607498 2581.324707 228.110031 20172.587891 233.126923 9550.53125 255.074646 3909.710693 272.100159 298374.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345547 PEPMASS=172.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccco1 INCHI=InChI=1S/C8H13NOS/c1-11-6-4-9-7-8-3-2-5-10-8/h2-3,5,9H,4,6-7H2,1H3 INCHIAUX=ODILPLUVDPZZLJ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345547 SCANS=2520 50.84708 303854.375 53.03941 1227729.375 65.331917 298965.15625 67.098007 324543.75 75.020737 456418.25 75.026947 27467434.0 81.034073 123644256.0 92.552132 590890.5625 104.054031 362005.0 129.158371 266433.15625 172.079544 2020886.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345548 PEPMASS=172.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccco1 INCHI=InChI=1S/C8H13NOS/c1-11-6-4-9-7-8-3-2-5-10-8/h2-3,5,9H,4,6-7H2,1H3 INCHIAUX=ODILPLUVDPZZLJ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345548 SCANS=2521 53.039391 668270.9375 59.325668 146517.546875 74.283531 185985.796875 75.020683 278402.28125 75.026993 17589650.0 80.215233 161153.765625 81.034103 75394312.0 81.043922 592669.25 88.011177 173020.484375 90.037712 218502.234375 92.547768 397654.25 92.55407 636858.1875 110.248466 180042.453125 123.190857 190444.21875 169.561279 171631.234375 172.078842 1005362.0625 192.801788 189876.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345549 PEPMASS=211.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccco1 INCHI=InChI=1S/C11H18N2O2/c1-10(14)13-7-3-2-6-12-9-11-5-4-8-15-11/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,13,14) INCHIAUX=DUSPJYZMNTZMGE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345549 SCANS=2522 52.464149 874343.625 53.03949 1441542.625 61.341801 1018425.8125 61.807308 866234.6875 70.065941 8502651.0 71.528526 983573.0625 72.045151 3407700.25 72.081444 3058513.0 81.034111 263271744.0 81.044037 1577143.5 87.820091 1082458.0 92.552162 4192096.25 98.060417 3532107.75 100.07592 1375198.75 110.060333 7124053.5 112.076019 15096609.0 114.083549 2529205.5 114.091591 59673968.0 114.09996 1171121.75 124.111847 1085008.5 131.117828 10038145.0 134.096329 1755491.25 143.117645 1778666.125 151.122955 4686573.5 152.094376 1174511.375 152.106903 64633120.0 169.118973 1376205.375 169.133392 26929908.0 193.133057 7206802.5 205.64505 1131964.875 211.143814 110131792.0 211.164886 2519439.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345550 PEPMASS=211.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccco1 INCHI=InChI=1S/C11H18N2O2/c1-10(14)13-7-3-2-6-12-9-11-5-4-8-15-11/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,13,14) INCHIAUX=DUSPJYZMNTZMGE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345550 SCANS=2523 53.03949 539150.5 58.77895 158290.703125 67.582603 200388.359375 70.065857 2030640.375 72.045052 512193.875 72.081444 1094129.5 75.150162 183613.953125 81.034103 68088424.0 81.043938 445112.65625 82.037361 1127795.0 86.90107 244875.875 98.060516 933164.125 100.075943 439413.75 110.060387 1655230.25 112.075974 3906483.25 114.091553 16163312.0 131.117981 2845317.0 134.096481 622798.375 143.118042 432028.34375 151.122635 973819.4375 152.094177 318876.65625 152.106857 17172998.0 152.119431 270997.0625 169.133408 6638062.5 169.145035 171646.734375 177.809418 197514.015625 193.133667 2029100.5 194.117386 413084.40625 211.143829 32643894.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345551 PEPMASS=233.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccco1 INCHI=InChI=1S/C11H18N2O2/c1-10(14)13-7-3-2-6-12-9-11-5-4-8-15-11/h4-5,8,12H,2-3,6-7,9H2,1H3,(H,13,14) INCHIAUX=DUSPJYZMNTZMGE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345551 SCANS=2524 50.456009 1373.175171 55.299049 1750.715332 62.36871 1580.821655 65.218872 1570.62915 68.845009 1543.327637 73.381866 1542.251465 81.034081 19929.601562 86.19149 1780.342773 92.551323 4873.723145 97.656929 1665.243286 110.059959 4156.844727 124.075684 12376.736328 174.05426 3707.93335 188.83136 2454.085449 216.10144 12044.259766 228.472672 2006.507202 233.125748 327271.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016345552 PEPMASS=156.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccco1 INCHI=InChI=1S/C8H13NO2/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2 INCHIAUX=UCMRAPBPWXKDNL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345552 SCANS=2525 53.039471 445357.84375 56.38575 82899.328125 69.129822 90971.335938 74.060654 307429.40625 81.01564 112972.0625 81.024094 478065.0 81.026314 220205.375 81.034081 74037696.0 81.044037 547963.4375 81.046791 179243.171875 81.055023 109619.851562 82.724678 88926.695312 92.553223 353803.78125 96.044449 118256.148438 105.505791 106836.804688 110.060349 327024.8125 113.475151 113835.757812 128.107391 134538.3125 138.090805 307451.84375 156.101685 5496684.5 156.114777 164718.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016345553 PEPMASS=156.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccco1 INCHI=InChI=1S/C8H13NO2/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2 INCHIAUX=UCMRAPBPWXKDNL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345553 SCANS=2526 51.02367 195961.6875 51.831341 233477.921875 53.039471 893529.5625 58.065632 230236.984375 65.819412 259111.765625 70.025101 245355.5 74.060661 623066.0625 81.024017 1093656.875 81.034126 159712992.0 81.043861 995039.375 81.046783 396153.03125 83.359123 226083.359375 92.549568 675397.3125 92.555634 456684.625 96.04538 363500.78125 97.27594 273527.375 110.060417 773826.9375 123.281036 231081.71875 124.142197 248641.015625 125.41777 238556.921875 138.091034 289137.875 150.348053 253808.390625 156.101852 11654271.0 156.115036 378932.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016345554 PEPMASS=173.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccco1 INCHI=InChI=1S/C8H13NO2/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2 INCHIAUX=UCMRAPBPWXKDNL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345554 SCANS=2527 51.91124 1591.98291 52.097912 2089.028809 53.039471 5270.166992 54.042759 5651.052734 71.023354 1645.007812 72.045158 7872.783691 72.08152 29930.761719 75.015213 1815.846802 75.027023 137299.71875 76.026352 20486.5 76.030357 76003.382812 76.034721 2392.022461 81.034119 485379.09375 82.037437 637316.75 85.87101 2039.808105 86.096909 4646.152344 92.551407 3894.862305 96.053223 1903.711548 100.112488 40795.769531 102.045609 2045.94751 103.123291 6501.154297 113.107582 14863.583984 114.091583 335089.0 114.127533 11768.577148 128.106979 5483.493164 128.117722 2190.104248 128.143463 3180.383789 131.117874 229293.0625 141.065735 5904.341797 145.13446 2523.254883 145.366211 1963.464844 155.117874 5354.624023 173.081696 15042.420898 173.128403 61401.058594 173.143066 4404.0625 173.164322 36710.9375 173.199661 4491.79248 END IONS BEGIN IONS TITLE=CCMSLIB00016345555 PEPMASS=169.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccco1 INCHI=InChI=1S/C9H16N2O/c10-5-1-2-6-11-8-9-4-3-7-12-9/h3-4,7,11H,1-2,5-6,8,10H2 INCHIAUX=WMEWCYYJJNSEDD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345555 SCANS=2528 53.03952 291135.5 70.06588 1717704.375 71.970047 99065.117188 72.081497 19766438.0 75.829712 89849.179688 81.034111 30804938.0 81.043968 162579.03125 83.049561 212487.09375 92.548309 187545.890625 92.553612 266382.09375 98.060364 504177.5625 129.773376 97568.515625 151.122589 307062.28125 152.106857 13123479.0 152.116425 239075.484375 169.118713 145604.375 169.133316 3179052.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345556 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H15NO3S/c1-2-6-16-8-10(11(13)14)12-7-9-4-3-5-15-9/h2-5,10,12H,1,6-8H2,(H,13,14)/t10-/m0/s1 INCHIAUX=OSNIMTGBTBJCCD-JTQLQIEISA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345556 SCANS=2529 53.02393 38200.699219 53.039452 256046.703125 53.04147 45249.195312 56.877941 39318.582031 57.602371 41932.371094 57.685509 47167.441406 60.357651 42752.597656 60.893188 39774.640625 63.739521 41311.757812 73.011337 344846.0625 76.56971 53768.671875 78.21917 46768.230469 81.034088 27906770.0 81.043991 162703.671875 92.550194 143669.96875 121.064857 81794.015625 136.384842 54181.761719 139.428619 55073.167969 145.032257 1647863.875 163.236557 55616.785156 174.059479 108926.296875 202.586548 52128.457031 204.112869 93890.75 224.075851 64145.820312 242.085449 1134290.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345557 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H15NO3S/c1-2-6-16-8-10(11(13)14)12-7-9-4-3-5-15-9/h2-5,10,12H,1,6-8H2,(H,13,14)/t10-/m0/s1 INCHIAUX=OSNIMTGBTBJCCD-JTQLQIEISA-N PUBMED=Furfural_Amine_batch5_P5_D6.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345557 SCANS=2530 53.03944 710251.6875 60.20372 233423.671875 66.288811 212928.4375 73.011353 1671648.25 81.034103 103762688.0 81.043869 756962.5 92.552757 660233.625 117.217827 276467.96875 121.065453 263768.0625 126.861931 233818.5625 131.330688 248736.609375 134.097549 255909.40625 145.031586 4799121.0 152.737427 311385.4375 164.2892 251499.203125 198.660278 284206.46875 241.44696 322395.71875 242.083206 1626196.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345558 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-4-5-6-7-8-9-12-10(2)11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=SZDYDODIYSUPHW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345558 SCANS=2531 50.544361 228318.265625 55.055328 112644.03125 56.787769 103870.796875 57.058651 204188.421875 57.068039 249028.96875 57.070721 3231871.0 57.073582 161696.21875 58.063351 177364.5 58.065971 2128655.25 71.086243 4791677.0 71.090179 212159.953125 90.055511 5513993.0 90.059753 94022.234375 90.061317 137271.796875 92.550827 447819.125 96.879898 148156.84375 99.045738 134625.953125 155.236282 226319.703125 156.147568 1287533.625 156.174576 192987936.0 156.195374 963432.5 156.201294 1072278.25 156.209244 478995.09375 156.231781 195065.609375 157.121262 135728.25 202.140564 865471.75 202.148422 586334.75 202.179916 123057696.0 202.210693 506222.90625 202.219208 886782.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345559 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-4-5-6-7-8-9-12-10(2)11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=SZDYDODIYSUPHW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345559 SCANS=2532 50.544399 579192.125 57.070679 5845456.0 58.06366 466981.25 58.065948 4167324.75 68.928909 393304.25 70.660973 374743.78125 71.086243 7954792.0 75.038567 406864.4375 90.055443 8929691.0 92.552361 3603379.25 101.382263 445178.125 113.280777 445851.6875 156.147659 2133169.75 156.174576 344078432.0 156.20845 563319.4375 202.141159 1631640.875 202.179916 217454080.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345560 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-2-3-4-5-6-7-10-17-12(13(19)20)9-8-11-18-14(15)16/h12,17H,2-11H2,1H3,(H,19,20)(H4,15,16,18) INCHIAUX=ZZVGACMGNQQREW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345560 SCANS=2533 54.191391 33235.507812 54.429298 37264.910156 55.029991 66443.9375 55.055168 34530.664062 56.739361 30178.271484 57.04797 163563.296875 57.070549 303299.03125 60.05645 8035811.5 60.05899 108593.570312 60.506481 36534.21875 64.291107 32429.890625 65.901863 40906.019531 66.453873 42838.679688 70.057793 55219.039062 70.065826 11384263.0 71.049652 209324.203125 71.086258 476792.28125 71.80957 180367.1875 71.812943 39685.207031 72.05648 83094.710938 72.081467 4522118.5 73.06456 83514.289062 80.420341 36465.550781 84.076302 26854.951172 84.081284 858538.375 84.085991 78981.710938 85.076424 78594.054688 87.080078 79599.640625 88.039589 45247.699219 88.076279 159979.90625 92.548203 96709.734375 92.55378 82348.320312 97.069969 78789.945312 97.076431 2861465.5 97.082977 71733.09375 98.060387 1312667.375 99.044281 114524.09375 104.624832 45085.792969 112.07106 67882.460938 112.087143 12868876.0 113.071136 1633397.375 114.086372 149937.65625 114.10276 22746090.0 114.115463 99680.070312 114.11937 146236.96875 116.070747 6377610.0 128.070724 131133.234375 128.080994 78104.1875 130.097443 14922041.0 130.158813 983781.0625 140.081604 800870.625 140.143616 43251.914062 141.066101 344947.15625 142.159027 188034.390625 145.905563 48323.46875 155.081726 83674.296875 158.065002 153083.984375 158.071426 114016.445312 158.092209 22078412.0 158.119003 139367.171875 174.110657 108192.835938 182.156342 225971.796875 182.164078 184833.609375 182.190155 34722616.0 182.22406 192657.53125 184.171524 300103.40625 184.20578 47399428.0 184.240326 303980.5625 186.148285 137930.25 200.200333 323586.71875 209.20018 393051.125 210.18515 953440.0 219.406937 61832.160156 224.211487 269750.6875 225.195038 71782.914062 226.180145 144348.5625 226.2276 640290.5 227.18924 91944.382812 227.211472 2145720.0 228.135498 147078.484375 228.148453 560885.75 228.157959 481586.09375 228.195526 80834232.0 228.231888 389889.71875 228.242722 566585.4375 228.256271 232891.609375 229.881363 56433.335938 241.23822 2576289.5 241.263306 60597.703125 243.22937 66179.351562 243.253922 1806590.375 243.274185 34490.964844 245.221588 126061.898438 246.168381 101969.265625 251.223587 78437.546875 253.188263 94948.1875 269.233093 4024157.5 270.217072 2732767.75 270.247772 73923.21875 287.120667 79538.335938 287.139557 104138.15625 287.15802 156931.515625 287.176819 614861.8125 287.190277 394185.09375 287.243622 85622872.0 287.296539 557845.0625 287.309723 660152.5 287.329407 245084.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016345561 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-2-3-4-5-6-7-10-17-14(16)18-11-8-9-12(15)13(19)20/h12H,2-11,15H2,1H3,(H,19,20)(H3,16,17,18) INCHIAUX=LFWWNZPTJURVEX-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345561 SCANS=2534 54.191391 33235.507812 54.429298 37264.910156 55.029991 66443.9375 55.055168 34530.664062 56.739361 30178.271484 57.04797 163563.296875 57.070549 303299.03125 60.05645 8035811.5 60.05899 108593.570312 60.506481 36534.21875 64.291107 32429.890625 65.901863 40906.019531 66.453873 42838.679688 70.057793 55219.039062 70.065826 11384263.0 71.049652 209324.203125 71.086258 476792.28125 71.80957 180367.1875 71.812943 39685.207031 72.05648 83094.710938 72.081467 4522118.5 73.06456 83514.289062 80.420341 36465.550781 84.076302 26854.951172 84.081284 858538.375 84.085991 78981.710938 85.076424 78594.054688 87.080078 79599.640625 88.039589 45247.699219 88.076279 159979.90625 92.548203 96709.734375 92.55378 82348.320312 97.069969 78789.945312 97.076431 2861465.5 97.082977 71733.09375 98.060387 1312667.375 99.044281 114524.09375 104.624832 45085.792969 112.07106 67882.460938 112.087143 12868876.0 113.071136 1633397.375 114.086372 149937.65625 114.10276 22746090.0 114.115463 99680.070312 114.11937 146236.96875 116.070747 6377610.0 128.070724 131133.234375 128.080994 78104.1875 130.097443 14922041.0 130.158813 983781.0625 140.081604 800870.625 140.143616 43251.914062 141.066101 344947.15625 142.159027 188034.390625 145.905563 48323.46875 155.081726 83674.296875 158.065002 153083.984375 158.071426 114016.445312 158.092209 22078412.0 158.119003 139367.171875 174.110657 108192.835938 182.156342 225971.796875 182.164078 184833.609375 182.190155 34722616.0 182.22406 192657.53125 184.171524 300103.40625 184.20578 47399428.0 184.240326 303980.5625 186.148285 137930.25 200.200333 323586.71875 209.20018 393051.125 210.18515 953440.0 219.406937 61832.160156 224.211487 269750.6875 225.195038 71782.914062 226.180145 144348.5625 226.2276 640290.5 227.18924 91944.382812 227.211472 2145720.0 228.135498 147078.484375 228.148453 560885.75 228.157959 481586.09375 228.195526 80834232.0 228.231888 389889.71875 228.242722 566585.4375 228.256271 232891.609375 229.881363 56433.335938 241.23822 2576289.5 241.263306 60597.703125 243.22937 66179.351562 243.253922 1806590.375 243.274185 34490.964844 245.221588 126061.898438 246.168381 101969.265625 251.223587 78437.546875 253.188263 94948.1875 269.233093 4024157.5 270.217072 2732767.75 270.247772 73923.21875 287.120667 79538.335938 287.139557 104138.15625 287.15802 156931.515625 287.176819 614861.8125 287.190277 394185.09375 287.243622 85622872.0 287.296539 557845.0625 287.309723 660152.5 287.329407 245084.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016345562 PEPMASS=245.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-5-6-7-8-14-10(12(16)17)9-11(13)15/h10,14H,2-9H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=OZKBIWKSRJCMQT-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345562 SCANS=2535 52.097271 36211.824219 53.405209 36371.960938 53.411812 36417.136719 56.104359 32324.314453 57.07066 429715.84375 57.072731 35687.117188 59.037571 37526.5 60.042358 71721.734375 60.045212 1062461.875 60.04818 24445.966797 61.29549 50752.261719 64.721573 35683.964844 67.738472 55105.160156 69.070557 78307.570312 70.529793 37511.238281 71.082474 62018.234375 71.086243 860492.6875 74.024391 229423.859375 82.312073 42685.957031 86.097008 111349.304688 87.055962 78791.5625 87.100067 50719.148438 88.039787 10822520.0 92.552383 105177.796875 98.240936 49179.699219 100.112556 55843.011719 101.071167 121916.203125 113.132492 143078.859375 116.034569 62863.257812 130.158585 78090.046875 131.816513 50420.019531 140.143021 433070.96875 156.174271 143638.359375 158.328522 42641.3125 182.153564 447649.5 186.148575 27020146.0 186.183182 204822.484375 198.221283 503411.625 199.180237 6821852.5 199.22467 6366088.5 200.164047 89252.507812 223.632217 43199.347656 228.159058 3281747.5 228.177139 39834.40625 245.185577 21910756.0 245.227478 4900947.0 245.251266 71617.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016345563 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-5-6-7-8-14-10(12(16)17)9-11(13)15/h10,14H,2-9H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=OZKBIWKSRJCMQT-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345563 SCANS=2536 52.669289 263509.15625 57.070721 3624489.0 60.045219 10147877.0 60.04829 418802.65625 63.006981 292302.6875 69.070557 1480604.75 71.086227 7597156.5 74.024422 1974153.375 80.078972 284864.4375 84.044762 349154.71875 87.055611 550664.5625 88.039833 98744608.0 92.551262 1752791.375 95.394814 316367.4375 99.679153 341244.21875 101.071442 1097508.125 104.392227 345484.6875 113.132637 997231.8125 116.034698 568867.375 133.061234 428318.4375 140.142914 4220624.5 156.174362 1177271.375 182.153702 4038081.25 186.148651 240179712.0 186.183548 1624671.5 199.180237 62842424.0 200.163803 853813.125 210.148285 509262.6875 228.159103 28667592.0 245.185593 177095984.0 245.236908 1316263.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345564 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-13-10(12(16)17)9-11(14)15/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=WLNJJLYIPFNOEJ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345564 SCANS=2537 50.04055 219698.59375 57.070721 5380238.5 57.073551 308210.59375 60.045231 2969413.25 61.541401 630635.4375 65.543137 188958.90625 69.070633 499394.71875 71.08625 10007748.0 71.090187 457644.125 74.024384 3355355.75 78.692757 236132.453125 84.044891 1279705.25 86.424332 169518.296875 88.039864 66768428.0 88.050926 333531.5 89.043022 1267231.625 92.552277 803786.375 102.055313 6535819.5 102.060982 163295.375 113.132713 967779.25 116.03447 5942707.5 134.044815 7755372.5 134.055328 344485.65625 140.143143 2600118.25 158.154099 325117.9375 182.153473 1273655.5 186.113739 1102150.375 186.148697 179569312.0 186.183655 1085965.5 187.152191 11777894.0 199.180328 327490.4375 200.164368 102764296.0 200.181854 4654024.5 200.196106 362436.53125 200.203018 701792.4375 228.159073 670628.3125 229.162537 1953080.375 246.116821 1621391.75 246.127365 1073011.75 246.169525 248557648.0 246.223312 1687085.5 246.237869 566207.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345565 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-10-14-11(13(17)18)8-9-12(15)16/h11,14H,2-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=BCXIBMCWAJWIAV-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345565 SCANS=2538 50.4277 17563.494141 57.070728 141085.828125 65.045471 21773.603516 69.226791 18467.529297 70.457237 18902.748047 71.086189 219513.96875 79.603409 17831.572266 83.917633 16981.650391 84.039742 44923.574219 84.044899 1023461.25 84.08152 25907.845703 85.028763 189452.15625 85.048141 113531.382812 86.06041 17151.558594 92.550163 59022.371094 95.766006 19938.224609 98.060417 945817.25 98.066833 40983.539062 99.063889 124537.039062 102.055183 266531.1875 116.070717 84646.789062 119.6269 21504.851562 130.049805 4114706.0 130.158936 253765.4375 131.033905 106128.023438 131.053284 1370622.0 131.162094 45783.980469 148.060104 111635.71875 168.174805 107424.414062 169.17775 56943.921875 196.169403 1253047.875 197.172714 1533955.125 197.209793 40997.054688 200.146637 38424.945312 201.499741 21302.042969 213.195831 72428.6875 214.157455 32005.439453 214.163437 63625.386719 214.179916 5764128.5 214.199081 802960.3125 226.588745 23914.550781 242.149658 42322.53125 242.174698 998056.5625 243.178009 3507245.0 243.217499 77170.09375 260.12851 101710.867188 260.140167 84167.265625 260.185242 11670780.0 260.20578 2278678.25 260.24411 92635.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016345566 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-7-10-15-11(13(17)18)8-9-12(14)16/h11,15H,2-10H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=SQAYLKFDLVGFCG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345566 SCANS=2539 52.945049 82474.679688 57.070721 790710.6875 58.621239 72306.679688 60.542839 117728.617188 64.799217 160641.3125 71.086189 1235931.375 76.699364 84580.023438 83.892776 75037.335938 84.039787 239635.8125 84.044922 6918266.5 84.081261 393733.9375 85.028969 641681.0 86.060677 102478.78125 92.550194 103359.242188 95.012337 83907.234375 98.06041 5876216.0 102.055443 1230651.5 106.505371 88829.796875 112.039459 202034.453125 130.049835 58051864.0 130.065506 367206.4375 130.069992 369336.75 130.086792 194000.453125 130.158951 1268184.125 142.011063 83785.757812 149.596512 92068.179688 168.174469 960874.75 196.169388 27832552.0 196.206497 532871.0 200.163559 316203.03125 213.195755 15249284.0 214.179565 582846.5625 218.174774 204443.53125 223.277679 88827.648438 241.227081 128222.546875 242.12355 279964.46875 242.174606 56716276.0 242.214035 887857.5625 242.226624 310875.0 259.144196 355552.09375 259.201202 56847336.0 259.24472 405156.0625 259.257904 413978.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345567 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-7-10-15-11(13(17)18)8-9-12(14)16/h11,15H,2-10H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=SQAYLKFDLVGFCG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345567 SCANS=2540 51.702061 410899.03125 57.070889 1455303.875 60.420849 315738.1875 60.54261 466371.21875 64.7994 514383.09375 65.940468 384389.125 71.086197 3226567.75 82.57621 402317.5 84.04496 19166404.0 84.081497 758420.6875 85.028847 1661586.75 88.338303 397911.84375 92.5504 1743406.5 98.060417 18400622.0 102.055237 3335150.75 130.049881 177066960.0 130.06958 988688.125 130.159012 3468726.75 145.819839 499454.6875 164.696823 458151.8125 168.174362 2523542.75 174.285477 437499.78125 186.739868 480718.21875 196.169434 88373464.0 196.206726 809070.8125 211.815094 449691.875 213.174362 511325.9375 213.195801 48101768.0 214.180099 1696172.75 219.462097 500903.96875 242.174683 186470672.0 242.214478 2217779.75 242.223938 656446.875 251.922775 459496.0 259.201294 203378128.0 259.242889 1010068.9375 259.25824 1429593.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345568 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Octanal (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-7-10-15-11(13(17)18)8-9-12(14)16/h11,15H,2-10H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=SQAYLKFDLVGFCG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345568 SCANS=2541 53.90691 1515.480835 56.360851 1835.856567 58.256989 1764.66748 58.912189 1641.99231 65.642159 1701.141235 69.928673 1666.563599 77.18766 1708.85022 91.540031 1858.134399 124.036827 9769.119141 138.101944 2280.253906 142.158417 3946.717529 152.031052 3694.489258 223.198456 4983.948242 233.206909 3465.250732 235.215469 6863.552734 237.215439 9955.685547 263.172546 139783.8125 263.201782 3956.164551 264.156677 26193.599609 275.187378 1947.45874 279.204895 2571.17041 281.181915 72372.078125 281.215393 4564.431152 281.298035 20487.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016345569 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-11-9-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=HEFYHDKCEOTPPW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345569 SCANS=2542 50.40987 32025.691406 52.730061 32069.042969 57.068062 69350.398438 57.070702 845191.375 57.073109 27566.958984 60.21254 31615.734375 71.08622 1190754.875 71.090187 58986.730469 73.834473 32269.009766 76.039963 1614213.625 92.549393 84409.46875 94.800171 39051.539062 111.661957 34763.632812 114.061157 34885.949219 142.158905 10318139.0 146.060532 50891.046875 149.867172 41016.503906 188.16423 16131086.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345570 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-2-3-4-5-6-7-8-11-9-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=HEFYHDKCEOTPPW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345570 SCANS=2543 53.48148 75366.546875 57.07074 821176.8125 60.802601 75831.21875 62.96788 87804.390625 66.194252 70084.546875 71.086243 1099335.0 76.03997 1334038.75 77.202087 101842.234375 92.169724 83661.242188 92.551163 303628.625 103.059486 83114.476562 103.239502 103025.492188 114.609398 84707.960938 119.896492 92245.210938 126.312569 92557.507812 128.845383 89077.765625 142.158997 9540356.0 142.167801 98341.304688 142.343277 96872.398438 143.07814 84225.398438 144.951523 96560.671875 188.164337 16001979.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345571 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H30N2O3/c1-4-5-6-7-8-9-10-16-11-13(18)17-14(12(2)3)15(19)20/h12,14,16H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=DHTCBJYCSVKTSV-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345571 SCANS=2544 57.07095 72350.304688 57.176491 36697.246094 58.36058 37821.109375 67.996323 38368.117188 69.070427 74833.679688 71.086243 91259.53125 71.80703 74105.789062 72.081451 479378.53125 76.350456 49783.074219 83.756592 41016.203125 92.550148 125328.625 118.07843 75626.882812 118.086388 987249.8125 129.102127 171228.28125 141.342392 48672.664062 142.116592 64429.554688 142.129578 118953.203125 142.13591 358673.53125 142.158936 56035316.0 142.182404 390600.375 142.202698 52096.746094 142.206787 47413.039062 163.96994 43663.480469 188.164352 120484.390625 241.226944 1221594.875 241.245926 32082.355469 243.901306 51549.558594 287.167267 170240.6875 287.232391 29720108.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345572 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H30N2O3/c1-4-5-6-7-8-9-10-16-11-13(18)17-14(12(2)3)15(19)20/h12,14,16H,4-11H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=DHTCBJYCSVKTSV-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345572 SCANS=2545 57.070709 5275.708008 59.748131 2116.866455 69.070587 6315.727051 70.065804 2547.794434 70.184334 2358.254639 71.086143 5541.121094 71.617897 2424.167725 72.08136 14911.606445 84.533882 2681.250977 89.378113 2371.085693 92.551804 9265.389648 92.805687 2667.062988 96.044662 7213.991699 96.568413 2355.419189 112.11219 4005.262451 112.881142 2521.331055 118.086357 29756.324219 126.126953 3205.036133 129.101883 4679.623535 130.065109 111400.601562 130.085846 3070.933838 130.159119 27048.535156 132.044357 23110.017578 132.080597 10121.592773 138.128128 5885.836426 140.142838 6231.850098 142.064514 3369.69043 142.135666 11178.962891 142.158966 1797883.625 142.188248 3781.90918 143.072739 13771.442383 144.080719 61957.300781 152.143021 4143.316406 154.065353 5896.415527 156.068222 3513.379639 156.174652 41726.847656 157.075882 49316.417969 158.059906 117089.515625 158.082916 6820.918457 158.117371 10563.950195 159.062469 6312.370605 159.091629 9487.557617 160.065598 4000.158691 167.072601 15472.644531 168.080368 7482.93457 169.076233 7571.209473 171.091339 64144.03125 182.18988 5190.430664 183.091446 3831.608887 184.099792 4023.613037 189.10231 6364.133301 228.195297 42490.933594 240.174576 3219.126465 241.227112 44126.226562 242.19072 5738.734863 246.150253 3642.201416 252.174377 22957.554688 269.141724 13793.15332 269.154846 14151.732422 269.176544 26851.03125 269.200836 1533316.375 270.184937 12492.258789 270.211395 2696.518311 287.234192 916302.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345573 PEPMASS=268.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-2-3-4-5-6-7-8-16-13(14(18)19)9-12-10-15-11-17-12/h10-11,13,16H,2-9H2,1H3,(H,15,17)(H,18,19) INCHIAUX=XUQGBJLRWKWYNP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345573 SCANS=2546 50.022411 123715.421875 50.85508 125157.054688 52.48811 128311.109375 55.548061 475710.75 55.55048 136904.703125 60.98418 143332.890625 67.04937 290935.40625 69.070511 176814.5 75.118584 144702.015625 75.245758 172168.234375 82.054008 615474.5625 83.050346 199578.484375 83.060951 20162458.0 83.065163 269818.75 88.039917 269841.34375 92.550827 525153.6875 93.044853 360561.96875 95.060799 7635245.0 95.065758 107623.875 105.042908 202978.40625 107.060043 154086.421875 109.063477 876666.6875 110.071564 3842164.0 111.055687 337684.625 112.087479 234569.546875 124.086998 5392563.5 128.143402 1196161.625 130.158905 1000689.3125 139.049881 435635.34375 140.143448 312648.25 142.158966 3576510.0 156.07695 195475.859375 164.115433 163398.890625 186.14917 236265.59375 205.169647 337724.84375 222.150528 1224026.875 222.196182 208228864.0 222.231201 1039123.8125 222.241577 1445977.75 224.211685 14506021.0 250.190582 1290737.75 268.140991 823818.25 268.201538 132603424.0 268.247894 704596.125 268.261597 786252.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345574 PEPMASS=290.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-2-3-4-5-6-7-8-16-13(14(18)19)9-12-10-15-11-17-12/h10-11,13,16H,2-9H2,1H3,(H,15,17)(H,18,19) INCHIAUX=XUQGBJLRWKWYNP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345574 SCANS=2547 59.858669 1857.367554 60.05645 17973.173828 61.053101 3169.510986 70.065826 17258.039062 71.069023 10129.657227 72.081306 6904.10498 72.545151 2695.932129 76.733543 2192.158936 80.615891 1945.796631 81.321289 2520.477295 91.054581 6793.349121 92.552109 12968.023438 105.042648 2289.332031 105.070213 2815.028809 107.368607 2412.530273 112.087082 12918.128906 113.090584 9007.626953 114.095253 4057.505859 114.10273 23193.107422 115.099808 3404.17749 115.106308 23701.019531 116.310692 2737.149902 117.042587 50753.410156 118.014709 2193.806641 118.050194 14642.897461 118.074753 3620.286865 119.053123 7696.560059 119.077827 4123.441895 130.097244 11417.939453 131.101425 11381.660156 132.053131 98040.171875 132.101547 7675.110352 133.027481 2692.032959 133.037292 59566.4375 133.060776 32254.480469 133.105316 3546.054443 134.068939 12971.914062 158.092102 5233.599121 159.095825 12787.972656 160.071503 34609.042969 160.097412 21981.886719 161.031158 4980.525391 161.075958 15542.742188 161.099655 10563.700195 164.140656 8834.225586 167.359116 2571.825928 168.174484 8812.022461 169.177826 35242.808594 182.151855 3366.608643 182.19017 11397.144531 183.193466 47515.796875 184.196335 13151.874023 184.208359 5287.317383 185.210968 55775.433594 186.212601 28257.210938 187.216232 31181.953125 187.756622 2778.246094 208.130508 29617.671875 215.18335 6748.008301 216.177399 7612.888184 222.196259 5954.35498 229.197922 4433.19043 230.11235 9506.470703 230.201263 64923.898438 231.204117 193296.25 232.206497 6501.952637 242.241043 3879.979004 243.192871 6920.86377 244.178497 13579.269531 244.203674 2918.215088 246.193481 32964.644531 246.263718 3493.211914 262.19162 2931.669189 262.216431 10470.630859 270.231659 4335.112305 272.17334 47273.640625 272.215851 2845.543213 272.242096 8755.174805 273.226105 4552.873047 290.183411 991236.75 290.217499 17640.414062 290.252136 290228.8125 298.606598 3195.35791 END IONS BEGIN IONS TITLE=CCMSLIB00016345575 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H29NO2/c1-4-6-7-8-9-10-11-15-13(14(16)17)12(3)5-2/h12-13,15H,4-11H2,1-3H3,(H,16,17)/t12-,13-/m0/s1 INCHIAUX=AJZWLNPIDVXIOI-STQMWFEESA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345575 SCANS=2548 50.50906 86830.242188 51.387501 78404.703125 51.923489 96458.070312 57.070702 489682.875 61.055759 255986.921875 69.070557 525872.6875 70.066139 165975.296875 71.086212 617680.1875 71.089531 128039.117188 84.081833 119395.117188 86.091667 199057.671875 86.096947 3653465.5 92.547897 131053.140625 92.553268 323694.90625 100.112457 1526045.75 127.496521 126429.5 128.143372 239791.3125 129.429092 103056.125 130.159058 445007.71875 132.101685 623840.4375 142.159027 263159.21875 155.614655 115516.710938 156.174561 234920.390625 157.178314 157495.875 164.085327 152212.203125 170.19014 162938.421875 185.164673 304752.34375 198.172211 309864.0625 198.183151 924999.125 198.191849 617994.5 198.221375 135365584.0 198.25174 834189.5 198.259399 952113.625 198.269913 287051.5625 198.280502 154619.875 199.179596 313421.5625 202.179459 117064.9375 203.183533 485484.375 226.217194 213497.875 244.174026 807209.5 244.18692 311104.125 244.226715 88957304.0 244.278687 622045.625 244.293198 211894.859375 247.706818 107458.210938 260.37207 123064.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016345576 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H29NO2/c1-4-6-7-8-9-10-11-15-13(14(16)17)12(3)5-2/h12-13,15H,4-11H2,1-3H3,(H,16,17)/t12-,13-/m0/s1 INCHIAUX=AJZWLNPIDVXIOI-STQMWFEESA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345576 SCANS=2549 51.674061 446645.5625 57.070862 1341855.75 61.055618 888949.125 69.070389 1299986.625 71.086128 2222801.25 81.870934 563632.375 86.096962 11714595.0 92.550323 2565335.25 100.112396 4683330.5 109.766068 523139.46875 128.143265 738037.6875 130.159149 1436526.375 132.101669 1959472.25 142.159073 636731.125 145.637177 544116.9375 150.328186 529264.875 156.174316 1187834.125 166.824539 710067.75 198.183136 3194027.25 198.192184 1662758.0 198.22139 442119232.0 198.258957 3231714.5 240.494431 645429.4375 244.174622 2385774.75 244.186996 1466279.625 244.226715 360807584.0 244.27832 2799396.75 245.769867 586278.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345577 PEPMASS=259.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-2-3-4-5-6-8-11-16-12-9-7-10-13(15)14(17)18/h13,16H,2-12,15H2,1H3,(H,17,18) INCHIAUX=SSFXWMHZGXQAKA-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345577 SCANS=2550 50.096149 8297.526367 53.45573 8159.682617 53.770321 10341.884766 57.07069 63548.511719 60.54287 15875.053711 64.799232 15661.060547 71.086166 124037.0 84.039658 19430.349609 84.04493 620674.5625 84.081306 67857.125 84.820923 10280.874023 85.02887 73538.226562 92.550507 12704.365234 98.060402 661311.125 98.095879 11864.415039 102.055298 151343.296875 106.240768 9989.46582 112.039497 15299.259766 113.611832 9171.479492 130.029297 41821.378906 130.049835 6300036.5 130.065506 40774.84375 130.06958 29088.191406 130.086258 32764.001953 130.158951 150030.515625 140.083755 9574.683594 148.707047 9526.53125 168.174591 116905.851562 168.907242 10237.613281 196.132248 16139.779297 196.169373 3130252.0 196.205353 101522.601562 200.164719 42715.894531 213.19574 1701039.625 214.161758 9958.612305 214.179459 61679.691406 218.175217 19406.457031 242.123611 37555.796875 242.174622 6581435.0 242.213379 165398.625 242.226669 30707.962891 242.238922 13472.124023 244.003372 11703.058594 259.144135 56175.582031 259.155334 28851.865234 259.201202 7654589.0 259.24292 82007.09375 259.258667 39411.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016345578 PEPMASS=281.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-2-3-4-5-6-8-11-16-12-9-7-10-13(15)14(17)18/h13,16H,2-12,15H2,1H3,(H,17,18) INCHIAUX=SSFXWMHZGXQAKA-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345578 SCANS=2551 59.935108 3562.466309 70.303642 4162.025879 71.982597 7909.393555 92.55336 7314.190918 92.967644 3852.653809 110.251022 4346.526367 124.036537 5545.34375 146.587189 3953.050781 152.068054 210641.75 152.080643 8709.375977 157.150574 4574.072266 182.189682 5705.669434 202.180435 5615.266602 222.285248 4279.825195 235.214096 18299.580078 240.214066 5417.09082 254.226212 11138.300781 263.172485 76496.664062 263.208588 39548.753906 264.157257 13155.682617 264.192932 76049.046875 281.099457 6206.384277 281.154053 24106.5625 281.16629 7743.161621 281.219391 3406719.25 281.284546 23686.591797 281.300079 7112.140137 291.409729 4617.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016345579 PEPMASS=259.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-2-3-4-5-6-9-12-16-13(14(17)18)10-7-8-11-15/h13,16H,2-12,15H2,1H3,(H,17,18) INCHIAUX=RIAKVQKZGABSGX-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345579 SCANS=2552 50.096149 8297.526367 53.45573 8159.682617 53.770321 10341.884766 57.07069 63548.511719 60.54287 15875.053711 64.799232 15661.060547 71.086166 124037.0 84.039658 19430.349609 84.04493 620674.5625 84.081306 67857.125 84.820923 10280.874023 85.02887 73538.226562 92.550507 12704.365234 98.060402 661311.125 98.095879 11864.415039 102.055298 151343.296875 106.240768 9989.46582 112.039497 15299.259766 113.611832 9171.479492 130.029297 41821.378906 130.049835 6300036.5 130.065506 40774.84375 130.06958 29088.191406 130.086258 32764.001953 130.158951 150030.515625 140.083755 9574.683594 148.707047 9526.53125 168.174591 116905.851562 168.907242 10237.613281 196.132248 16139.779297 196.169373 3130252.0 196.205353 101522.601562 200.164719 42715.894531 213.19574 1701039.625 214.161758 9958.612305 214.179459 61679.691406 218.175217 19406.457031 242.123611 37555.796875 242.174622 6581435.0 242.213379 165398.625 242.226669 30707.962891 242.238922 13472.124023 244.003372 11703.058594 259.144135 56175.582031 259.155334 28851.865234 259.201202 7654589.0 259.24292 82007.09375 259.258667 39411.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016345580 PEPMASS=281.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Octanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-2-3-4-5-6-9-12-16-13(14(17)18)10-7-8-11-15/h13,16H,2-12,15H2,1H3,(H,17,18) INCHIAUX=RIAKVQKZGABSGX-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345580 SCANS=2553 59.935108 3562.466309 70.303642 4162.025879 71.982597 7909.393555 92.55336 7314.190918 92.967644 3852.653809 110.251022 4346.526367 124.036537 5545.34375 146.587189 3953.050781 152.068054 210641.75 152.080643 8709.375977 157.150574 4574.072266 182.189682 5705.669434 202.180435 5615.266602 222.285248 4279.825195 235.214096 18299.580078 240.214066 5417.09082 254.226212 11138.300781 263.172485 76496.664062 263.208588 39548.753906 264.157257 13155.682617 264.192932 76049.046875 281.099457 6206.384277 281.154053 24106.5625 281.16629 7743.161621 281.219391 3406719.25 281.284546 23686.591797 281.300079 7112.140137 291.409729 4617.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016345581 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-10-14-12(13(15)16)9-11-17-2/h12,14H,3-11H2,1-2H3,(H,15,16)/t12-/m0/s1 INCHIAUX=GQBDJPHYZOLTJV-LBPRGKRZSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345581 SCANS=2554 50.540039 150924.546875 54.04372 300478.96875 56.050442 819165.9375 57.070621 933086.0 60.64735 155307.65625 61.008671 137594.953125 61.011398 3395013.5 65.544731 500444.0625 70.065857 1522131.75 70.82386 152673.46875 71.086159 1478171.0 73.011398 475064.40625 74.060631 224774.140625 85.011147 251097.109375 85.028961 1134615.5 87.026817 5672429.0 88.039879 301205.4375 89.042458 318068.25 90.037758 1768497.375 92.551537 923376.9375 100.022034 270058.96875 102.055389 1315630.875 104.053207 4135154.5 105.00061 630321.3125 105.037132 1583804.375 115.021461 288895.96875 116.052856 226229.578125 118.032631 220124.4375 118.06823 465638.8125 130.159073 1672846.5 133.010971 814297.5 133.031723 112690480.0 133.047729 377560.0 133.052765 813752.875 142.159698 247460.484375 150.058548 1647250.625 154.158905 259911.796875 168.174454 74777632.0 168.203888 424686.40625 186.149002 637491.875 202.162094 50217744.0 212.146515 2679111.5 214.179794 18310842.0 216.134949 800487.4375 216.177795 105876008.0 216.212494 262182.71875 216.221375 783618.75 228.195648 325681.59375 230.157791 645390.625 244.172195 211808.171875 247.651428 191451.890625 260.508972 229141.28125 262.125397 1565212.75 262.137024 1309761.875 262.183136 218895776.0 262.229553 1247180.75 262.240906 1624598.125 262.257477 482041.84375 262.273163 295831.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016345582 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-10-14-12(13(15)16)9-11-17-2/h12,14H,3-11H2,1-2H3,(H,15,16)/t12-/m0/s1 INCHIAUX=GQBDJPHYZOLTJV-LBPRGKRZSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345582 SCANS=2555 53.544369 531521.25 53.777142 733763.6875 54.043831 794674.625 56.050442 1890748.0 57.070862 3130331.25 61.00856 832974.125 61.011311 10804360.0 62.256222 639607.875 62.841728 597878.3125 65.544807 1471071.75 67.447166 527609.0 70.065773 5383854.5 71.086159 3971949.5 74.025261 711198.3125 74.990677 1039974.5625 85.028931 4894655.0 87.021767 1418993.5 87.026779 17710296.0 88.039612 1650424.25 89.042717 968903.0625 92.552277 2462117.25 102.055138 5063405.0 104.053177 9511767.0 105.000702 2654083.0 105.037117 4875642.5 112.331421 647768.625 118.069267 971846.25 118.673347 682151.5 118.922348 682588.9375 127.817368 800460.4375 130.158966 3090577.5 133.010971 3054643.25 133.031677 405852192.0 133.047729 1991240.375 133.052658 2767265.25 142.158691 1632560.625 150.058411 6268289.0 154.158157 1190770.5 168.174393 235776880.0 168.203583 1236672.625 186.148254 1830713.625 214.179733 65606572.0 216.134857 2963252.5 216.177734 382948128.0 216.211044 1512148.5 216.221252 2401286.25 262.108521 1559500.125 262.125275 5764974.5 262.136505 3875531.5 262.183044 787608768.0 262.229034 5265136.5 262.240601 5726097.0 262.257141 2217418.0 262.274109 1039857.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345583 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-2-3-4-5-6-7-10-15-11-8-9-12(14)13(16)17/h12,15H,2-11,14H2,1H3,(H,16,17) INCHIAUX=FOBYNVLPDAHPNO-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345583 SCANS=2556 55.897339 37515.273438 57.048019 120823.757812 57.06852 64917.445312 57.071049 195117.671875 60.045212 58596.714844 70.065842 7943519.0 71.086311 239711.078125 72.133949 43313.867188 75.413628 43712.722656 84.081329 479941.71875 84.152863 44145.726562 88.039772 534386.375 92.548058 136264.59375 92.554527 190237.859375 98.06044 99821.929688 115.086777 131533.09375 116.070763 7637012.5 118.927551 52995.046875 130.158981 3381041.5 130.16893 114238.554688 172.466446 48970.148438 182.156174 158950.984375 182.190125 22148898.0 182.223221 141484.734375 184.205658 57422.101562 186.148499 1285088.875 198.221909 48142.292969 199.181122 235349.0 199.226044 473171.1875 209.200745 224887.40625 212.586533 50633.546875 227.164886 80297.070312 227.211411 16146322.0 228.149155 223216.515625 228.195496 47828584.0 228.23172 253606.21875 228.242554 320027.96875 245.186066 951146.875 245.221893 10801160.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345584 PEPMASS=267.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-2-3-4-5-6-7-10-15-11-8-9-12(14)13(16)17/h12,15H,2-11,14H2,1H3,(H,16,17) INCHIAUX=FOBYNVLPDAHPNO-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345584 SCANS=2557 55.16354 5983.000977 55.680271 6166.791504 66.80027 11009.646484 92.549004 13511.5 92.554779 10955.540039 113.940437 7909.613281 116.966301 6312.701172 124.377289 5968.672363 131.463013 6298.307617 136.059967 7601.059082 136.96991 6214.807129 138.016541 46011.523438 138.052399 1453312.5 144.90802 5942.140137 146.753464 5932.633301 149.63269 6098.54248 164.140472 11569.610352 204.172348 35299.867188 208.130417 105507.851562 221.200363 14009.332031 222.198288 64871.183594 223.178665 7970.02002 226.236893 6293.577637 232.243835 6372.947754 243.901993 7941.840332 249.193375 323982.0 250.177414 1093126.625 255.664429 7070.171875 267.160583 48137.015625 267.170624 116837.585938 267.20401 3958767.75 267.264038 25812.632812 268.202576 52219.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016345585 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-2-3-4-5-6-7-11-15-12(13(16)17)9-8-10-14/h12,15H,2-11,14H2,1H3,(H,16,17) INCHIAUX=YOYNELVBCNEQSY-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345585 SCANS=2558 55.897339 37515.273438 57.048019 120823.757812 57.06852 64917.445312 57.071049 195117.671875 60.045212 58596.714844 70.065842 7943519.0 71.086311 239711.078125 72.133949 43313.867188 75.413628 43712.722656 84.081329 479941.71875 84.152863 44145.726562 88.039772 534386.375 92.548058 136264.59375 92.554527 190237.859375 98.06044 99821.929688 115.086777 131533.09375 116.070763 7637012.5 118.927551 52995.046875 130.158981 3381041.5 130.16893 114238.554688 172.466446 48970.148438 182.156174 158950.984375 182.190125 22148898.0 182.223221 141484.734375 184.205658 57422.101562 186.148499 1285088.875 198.221909 48142.292969 199.181122 235349.0 199.226044 473171.1875 209.200745 224887.40625 212.586533 50633.546875 227.164886 80297.070312 227.211411 16146322.0 228.149155 223216.515625 228.195496 47828584.0 228.23172 253606.21875 228.242554 320027.96875 245.186066 951146.875 245.221893 10801160.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345586 PEPMASS=267.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-2-3-4-5-6-7-11-15-12(13(16)17)9-8-10-14/h12,15H,2-11,14H2,1H3,(H,16,17) INCHIAUX=YOYNELVBCNEQSY-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345586 SCANS=2559 55.16354 5983.000977 55.680271 6166.791504 66.80027 11009.646484 92.549004 13511.5 92.554779 10955.540039 113.940437 7909.613281 116.966301 6312.701172 124.377289 5968.672363 131.463013 6298.307617 136.059967 7601.059082 136.96991 6214.807129 138.016541 46011.523438 138.052399 1453312.5 144.90802 5942.140137 146.753464 5932.633301 149.63269 6098.54248 164.140472 11569.610352 204.172348 35299.867188 208.130417 105507.851562 221.200363 14009.332031 222.198288 64871.183594 223.178665 7970.02002 226.236893 6293.577637 232.243835 6372.947754 243.901993 7941.840332 249.193375 323982.0 250.177414 1093126.625 255.664429 7070.171875 267.160583 48137.015625 267.170624 116837.585938 267.20401 3958767.75 267.264038 25812.632812 268.202576 52219.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016345587 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-2-3-4-5-6-10-13-18-16(17(19)20)14-15-11-8-7-9-12-15/h7-9,11-12,16,18H,2-6,10,13-14H2,1H3,(H,19,20) INCHIAUX=AWAUBLQWWXDLHI-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345587 SCANS=2560 55.055691 116947.820312 57.070751 940570.8125 58.05069 304760.0625 66.936172 117692.921875 69.551666 258541.640625 71.086327 1378631.5 79.055054 200301.171875 80.140106 97303.71875 88.039948 764901.0 92.554291 109513.078125 93.07074 143768.265625 103.054497 2107006.25 105.070213 1398655.875 107.049469 1337745.25 112.202171 104938.914062 120.080887 19677636.0 121.065201 160569.578125 130.158829 987264.3125 131.049103 4233370.0 134.085632 162843.28125 134.096329 7651632.5 134.106705 264763.34375 136.229935 132182.828125 142.158859 586811.25 149.059647 973493.75 162.091003 496099.21875 166.085968 2532810.25 166.099106 87595.492188 168.174332 288582.15625 186.14859 1854307.875 214.179718 366752.28125 232.142822 294023.1875 232.157257 880666.6875 232.168182 704235.1875 232.205612 147431312.0 232.254028 1005790.8125 260.201477 726965.25 278.147461 775313.6875 278.162109 378710.75 278.210968 122850120.0 278.261475 736144.5 278.274353 910611.8125 282.459137 118065.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016345588 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-2-3-4-5-6-10-13-18-16(17(19)20)14-15-11-8-7-9-12-15/h7-9,11-12,16,18H,2-6,10,13-14H2,1H3,(H,19,20) INCHIAUX=AWAUBLQWWXDLHI-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345588 SCANS=2561 57.070671 115456.742188 57.073158 14113.59082 58.050751 29022.896484 60.045219 51054.695312 63.83609 11514.584961 69.551613 24499.773438 70.06591 20231.888672 71.086182 185951.0625 74.024597 18228.880859 74.497337 14259.037109 88.039803 963192.0 91.055344 21623.773438 92.550056 77455.757812 102.055344 30331.769531 103.054512 184686.078125 104.053062 19255.564453 105.070267 102792.132812 107.049454 102199.625 120.080856 1755732.875 128.143295 65449.335938 130.158783 123087.867188 131.048996 361355.9375 131.058121 26751.244141 133.031662 58971.144531 134.088654 15059.678711 134.096283 582271.0 134.106659 14566.492188 142.158951 34704.429688 149.026596 395554.4375 149.059189 104690.03125 162.091171 44381.367188 166.086014 198729.484375 168.174377 951266.625 168.18898 30277.285156 170.190048 27602.119141 186.148575 2594778.0 202.162766 95551.210938 214.135696 17966.914062 214.179749 1371272.75 232.205551 13188393.0 232.253647 96649.390625 248.167389 156939.1875 260.16745 115864.078125 260.199921 66197.476562 278.146576 57343.433594 278.178467 1445751.75 278.21051 11219690.0 278.273529 93264.023438 278.291779 29446.646484 END IONS BEGIN IONS TITLE=CCMSLIB00016345589 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16) INCHIAUX=QUPLKBXQAFTIRK-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345589 SCANS=2562 54.127251 216499.390625 57.047821 1070272.25 57.07103 1080100.75 64.519188 214181.65625 70.062042 440345.34375 70.065788 6411436.5 70.069527 433033.5625 71.086304 1083770.0 71.356407 289576.40625 79.694344 217308.984375 83.073822 245878.96875 84.081306 5764500.0 92.552399 771079.75 97.856689 249613.40625 99.402229 268023.5625 114.054871 311468.1875 116.07074 4340874.0 182.156342 1993212.75 182.164444 1457641.875 182.19014 276056384.0 182.223633 1734608.75 198.875137 299864.0 215.295471 327201.84375 228.135483 1340768.375 228.148499 3546069.5 228.158432 3473190.25 228.195541 506067264.0 228.232956 1606212.5 228.242828 3143883.0 228.25647 1130914.125 228.269882 548970.1875 228.296387 453697.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016345590 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16) INCHIAUX=QUPLKBXQAFTIRK-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345590 SCANS=2563 51.264309 555614.3125 57.048 1954238.0 57.070751 1585954.625 70.065781 11772649.0 71.086128 1959130.875 75.061447 670667.4375 82.321419 686291.25 84.081337 8804754.0 88.62722 664438.0 92.550133 2707996.25 107.485512 685175.375 110.609283 631144.5625 116.070793 6111195.0 118.545303 721650.875 121.510696 675200.875 182.190186 410837440.0 182.224121 2739499.75 226.541687 1123929.125 228.148666 5654735.0 228.195572 848855360.0 228.231888 3943341.0 228.243011 5633393.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345591 PEPMASS=250.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Octanal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16/h12H,2-11H2,1H3,(H,15,16) INCHIAUX=QUPLKBXQAFTIRK-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345591 SCANS=2564 62.54393 3779.151123 66.790573 1713.643921 71.1017 1824.44043 92.551376 3127.526367 98.228119 2240.318604 107.270767 2002.810547 114.335258 2096.747803 121.064438 3091.975098 168.688675 2243.098877 182.189651 12433.552734 204.172073 40032.457031 222.182144 17240.5625 250.123947 7501.279297 250.177353 1244016.875 268.187805 3972.703369 END IONS BEGIN IONS TITLE=CCMSLIB00016345592 PEPMASS=218.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C11H23NO3/c1-2-3-4-5-6-7-8-12-10(9-13)11(14)15/h10,12-13H,2-9H2,1H3,(H,14,15) INCHIAUX=HWIOKXSARCSRGP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345592 SCANS=2565 54.54285 62894.339844 56.05035 266161.375 57.06802 49654.941406 57.07069 530202.1875 59.61306 22225.683594 60.045212 752101.5 60.06826 22958.669922 63.152359 22918.798828 63.913132 23347.498047 69.07048 25024.623047 70.029579 27673.179688 70.065849 336307.34375 71.086227 664346.75 72.141808 29232.833984 74.06073 554610.1875 81.923576 24950.585938 84.044792 54154.066406 88.039833 725904.0625 92.552147 199096.25 102.055092 134412.609375 106.050163 1148268.375 128.143402 51767.464844 154.158936 547169.75 172.138702 117997.476562 172.169312 15685083.0 172.193985 76993.0625 172.200134 108747.953125 174.464157 28919.654297 182.153275 139168.4375 188.164261 73308.515625 200.16423 5968233.5 218.130905 166941.9375 218.174774 23517810.0 218.208801 84203.898438 218.219101 166189.609375 224.491821 31876.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345593 PEPMASS=218.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C11H23NO3/c1-2-3-4-5-6-7-8-12-10(9-13)11(14)15/h10,12-13H,2-9H2,1H3,(H,14,15) INCHIAUX=HWIOKXSARCSRGP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345593 SCANS=2566 50.181419 1700.138916 54.54287 1937.1698 56.050331 12357.522461 57.070759 23511.380859 60.045231 36019.582031 61.594398 1625.857544 66.102524 1869.588135 70.065933 12256.326172 71.086273 31674.632812 72.265457 1754.29834 74.06076 22899.980469 88.034683 2013.354858 88.03981 29889.568359 92.550903 9502.148438 97.451447 2205.980957 102.054916 6624.015625 106.050217 54862.890625 128.14389 3113.181152 131.719391 2654.835693 145.801208 2103.284424 154.159012 24236.212891 162.251389 2022.922974 172.169388 692275.4375 172.199326 3243.38916 182.15448 4073.574951 183.986008 2287.622314 188.163986 2139.966309 200.164322 264612.21875 207.248199 1967.427124 218.119034 2925.749512 218.131531 6510.094727 218.175018 1034349.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016345594 PEPMASS=232.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C12H25NO3/c1-3-4-5-6-7-8-9-13-11(10(2)14)12(15)16/h10-11,13-14H,3-9H2,1-2H3,(H,15,16) INCHIAUX=QWMJWOLEUROLNE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345594 SCANS=2567 50.006561 74854.328125 52.991199 69338.492188 56.050339 752332.0625 57.07066 1178032.625 58.046871 143483.46875 61.104092 80207.726562 63.763481 76090.945312 69.070534 142685.453125 70.065826 277810.75 71.082458 146780.78125 71.086227 2153355.75 71.090157 149792.765625 72.08149 421713.03125 74.06073 2463398.5 84.081032 144111.140625 84.220497 86754.351562 88.076042 314758.25 92.549019 158863.4375 92.554008 149884.453125 98.060471 235350.5625 102.048363 100387.125 102.055283 3222479.0 103.446114 98003.59375 116.070869 1784285.0 120.065437 1064280.5 139.096863 78284.476562 140.143768 90454.203125 140.599426 88531.726562 140.974518 103616.820312 158.153961 145975.546875 168.174438 5501263.5 169.153244 85383.851562 170.19014 368614.625 172.169357 180381.8125 184.2061 217601.3125 185.208664 197610.109375 186.185043 30543602.0 186.212463 843073.6875 188.164322 1986908.125 193.677612 100616.4375 196.169342 3977141.5 204.15715 867953.0625 211.868622 88198.03125 214.179764 29339034.0 214.221939 176729.203125 232.142746 365369.03125 232.190338 63598728.0 232.23912 409028.875 239.023392 83959.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016345595 PEPMASS=232.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C12H25NO3/c1-3-4-5-6-7-8-9-13-11(10(2)14)12(15)16/h10-11,13-14H,3-9H2,1-2H3,(H,15,16) INCHIAUX=QWMJWOLEUROLNE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345595 SCANS=2568 53.544151 432361.65625 56.047829 438959.25 56.050301 3897160.75 57.06813 656550.9375 57.070709 7437197.0 57.073078 196939.828125 58.046749 606156.5 65.531532 276821.34375 69.070396 881051.0625 70.06572 1163351.375 71.082573 719467.4375 71.086212 12482703.0 72.081444 1721993.125 74.056572 597300.0625 74.060699 14681849.0 74.22847 312169.4375 84.0448 836181.75 84.081398 541791.0625 88.076103 2173731.0 92.549858 969157.75 92.555634 575474.3125 98.060287 1085299.75 102.048279 437142.34375 102.055252 18644860.0 112.111748 327919.21875 113.131821 619463.375 116.070717 11420188.0 119.548393 302442.84375 120.065536 6621944.0 126.127777 486095.84375 128.143188 562836.0 140.143265 408877.71875 158.153366 777421.25 168.174393 29935068.0 170.153152 353909.4375 170.190292 2173981.25 172.16925 803858.625 186.184982 164051536.0 188.164047 10823652.0 196.150604 677218.0 196.169373 22622802.0 196.182785 548058.9375 214.179718 154738944.0 232.128662 688935.8125 232.142776 1987815.625 232.190323 295958816.0 232.228714 1029970.375 232.23877 2091846.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345596 PEPMASS=254.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C12H25NO3/c1-3-4-5-6-7-8-9-13-11(10(2)14)12(15)16/h10-11,13-14H,3-9H2,1-2H3,(H,15,16) INCHIAUX=QWMJWOLEUROLNE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345596 SCANS=2569 54.638908 1602.005371 55.51807 1533.400757 61.253181 1856.345093 71.513329 1877.381348 72.080818 1941.168091 91.532791 1666.716553 92.550873 11448.589844 105.070053 2120.195312 127.952301 2197.525879 188.16423 6840.077148 192.135406 17424.285156 208.181519 3334.864258 210.146286 26562.228516 210.182968 3708.13623 236.160477 12770.298828 254.171463 54991.023438 254.283783 14231.392578 END IONS BEGIN IONS TITLE=CCMSLIB00016345597 PEPMASS=317.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H28N2O2/c1-2-3-4-5-6-9-12-20-18(19(22)23)13-15-14-21-17-11-8-7-10-16(15)17/h7-8,10-11,14,18,20-21H,2-6,9,12-13H2,1H3,(H,22,23) INCHIAUX=YCWKDXUHYQWPSJ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345597 SCANS=2570 49.999908 68369.25 50.83955 61604.992188 51.02401 71332.960938 56.726471 61094.765625 57.070709 288866.375 60.0452 562529.25 71.086327 542994.0 74.024307 149011.40625 83.70105 92467.742188 88.031937 112806.21875 88.039833 9253158.0 88.044434 139370.015625 88.047691 112275.6875 88.529839 77804.023438 92.550926 412087.03125 113.782654 92565.726562 115.05439 157826.09375 117.050774 81327.132812 117.057037 464697.90625 118.065224 1510860.125 126.65316 92695.007812 130.065155 206875.0 130.158966 1170509.625 132.060211 396143.9375 132.080734 65792756.0 132.088318 1286315.75 132.096558 338942.4375 132.101364 489083.96875 140.143204 159771.265625 142.06517 242093.625 143.073318 242565.109375 144.044235 203749.328125 144.069 90428.476562 144.080643 4183506.5 144.092148 170289.46875 146.059875 22527206.0 160.075226 382296.90625 170.059845 1314185.625 186.148651 20534670.0 188.035095 435048.65625 188.042465 261026.828125 188.070374 59822768.0 188.098495 346290.875 188.105286 450580.90625 188.11525 129533.039062 188.164886 149973.046875 271.216217 2045807.125 298.421143 88149.710938 317.221832 22523966.0 339.419189 89084.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016345598 PEPMASS=317.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H28N2O2/c1-2-3-4-5-6-9-12-20-18(19(22)23)13-15-14-21-17-11-8-7-10-16(15)17/h7-8,10-11,14,18,20-21H,2-6,9,12-13H2,1H3,(H,22,23) INCHIAUX=YCWKDXUHYQWPSJ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345598 SCANS=2571 55.552151 391113.28125 57.070709 1683363.75 60.045231 2518880.5 65.76165 363826.0625 68.31398 487175.9375 68.327744 405954.0625 71.086197 2921265.75 74.024261 1062337.75 88.039833 39230568.0 88.044243 386459.8125 91.054497 570302.25 92.549553 1635467.75 92.554947 593049.125 101.483177 421972.34375 108.53286 488711.75 115.054024 938167.1875 117.057404 1100036.75 117.06942 581673.0625 118.057617 740215.0 118.065277 7981853.0 130.065353 579237.3125 130.158768 5154488.5 132.054291 666734.6875 132.06015 1789071.75 132.080719 302201120.0 132.096741 2028824.75 132.101044 1694562.625 132.12471 546369.625 142.064743 1004504.9375 143.072891 1053084.25 144.044418 775869.6875 144.080566 19722662.0 144.092194 527576.8125 146.05983 107422848.0 160.075012 1354791.625 170.059723 5295501.0 186.148621 95471816.0 186.20369 559536.9375 188.035126 1976227.0 188.043365 1097774.25 188.070343 268747200.0 188.105209 1904130.0 188.115189 718281.0625 192.328049 495506.90625 271.21637 9985963.0 317.22171 117925520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345599 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-12-18-16(17(20)21)13-14-8-10-15(19)11-9-14/h8-11,16,18-19H,2-7,12-13H2,1H3,(H,20,21) INCHIAUX=JLXNIZCUGOCJQS-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345599 SCANS=2572 57.07082 421516.84375 62.048962 182478.765625 62.9221 82644.34375 64.810173 82950.421875 71.08625 800834.375 73.55024 172513.0625 77.039467 108951.28125 91.054993 436679.90625 92.55072 326620.5625 94.608887 86284.726562 95.04969 588456.625 98.594322 90047.820312 99.71875 82017.28125 103.05442 187117.359375 103.834007 99378.40625 107.043114 93818.351562 107.050087 246861.46875 119.049263 7607675.5 119.055931 121952.398438 121.064873 2443477.5 123.044113 15981616.0 128.14325 170901.5 130.158981 15169728.0 135.06778 140213.796875 136.075531 6307958.0 137.059662 418685.96875 142.158875 360374.1875 147.043854 14006794.0 150.091171 2588613.25 156.552185 104740.679688 165.054428 26552434.0 178.085907 341856.34375 180.104462 98915.484375 182.080856 655363.25 186.148438 317905.6875 220.892349 104369.6875 237.364838 135001.15625 248.147049 522520.59375 248.200485 75772632.0 248.241852 427170.03125 248.253815 495260.375 276.194336 592717.3125 294.136932 589299.75 294.150787 455059.78125 294.205841 87455480.0 294.260925 595692.3125 294.273956 680248.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345600 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-12-18-16(17(20)21)13-14-8-10-15(19)11-9-14/h8-11,16,18-19H,2-7,12-13H2,1H3,(H,20,21) INCHIAUX=JLXNIZCUGOCJQS-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345600 SCANS=2573 57.070751 104289.0625 59.087601 39594.511719 59.129311 34300.734375 71.086197 176146.796875 86.868294 43310.421875 91.054733 103119.046875 92.548363 162893.9375 92.555023 154487.59375 95.049309 167338.9375 95.35717 44701.929688 103.644524 44261.351562 112.244049 42966.089844 112.338661 41770.28125 119.040779 93596.71875 119.049332 1866864.25 121.064789 621859.25 123.034843 78520.0 123.044144 3990946.75 130.159027 3628594.25 136.075607 1471344.25 136.086044 68926.578125 137.059418 106574.085938 142.159531 96063.414062 147.043961 3152674.75 147.053604 56909.300781 150.091171 624877.0 153.497742 40351.046875 160.033569 40924.4375 165.054489 6523152.0 178.086578 79680.039062 182.080933 145150.171875 186.148972 64916.957031 234.739914 45484.796875 248.147675 111608.828125 248.200562 17783038.0 276.195587 143336.359375 294.11734 60593.851562 294.205963 20142446.0 294.274414 148310.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016345601 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-14-12(11(2)3)13(15)16/h11-12,14H,4-10H2,1-3H3,(H,15,16) INCHIAUX=MBYOKYMFPGWTRH-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch1_P1_A8.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345601 SCANS=2574 50.71328 1711.111084 51.734001 1621.775757 55.055119 2484.987549 55.847118 1705.105103 56.050739 2394.954834 57.070721 8214.234375 57.551682 2502.359131 70.066017 2902.216797 71.086197 10447.02832 71.623688 2176.508545 72.077827 2705.090332 72.081444 33119.40625 86.096977 22321.578125 90.037666 3097.459473 95.81057 2125.555908 104.052971 5074.244629 118.064789 1971.407471 118.086189 6802.280762 124.585457 2228.400635 126.524147 2428.001709 150.058167 3293.704102 162.049896 186095.859375 168.174393 9771.396484 182.190201 4713.350098 184.20578 1337080.75 184.239319 7314.415039 189.072983 2389.680908 189.168137 3422.690186 196.806 2393.355713 202.162094 163671.9375 230.136932 7900.856934 230.160568 60847.332031 230.211197 1080953.875 230.248352 12531.261719 230.254608 2713.651611 END IONS BEGIN IONS TITLE=CCMSLIB00016345602 PEPMASS=350.281 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C18H40NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-23(20,21)22/h19H,2-18H2,1H3,(H2,20,21,22) INCHIAUX=MGYANVJHLZBWOK-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345602 SCANS=2575 57.071011 5236.567383 57.33709 2385.359619 57.916672 3270.616943 58.063381 3426.088867 58.065979 48649.96875 71.086189 8315.619141 82.005737 3093.071289 83.056236 3829.508789 83.060944 60802.96875 83.085777 3065.560791 85.101723 9737.114258 87.568573 7804.413086 92.549454 2855.982422 92.554619 3728.371338 94.005577 15881.485352 94.587257 2907.681152 95.060768 34052.238281 97.00531 205871.3125 97.101357 7261.39209 98.000267 5061.279785 98.984306 3438.462646 108.021004 18858.228516 109.005173 118334.398438 109.012733 5432.414551 112.087044 12017.321289 124.087128 26920.009766 126.022812 18305.164062 126.031418 396322.15625 144.080322 5854.197266 160.075043 5804.087891 164.082932 3678.963379 168.13942 3080.451172 174.091248 11550.518555 177.113556 7416.550293 200.117874 5482.586426 201.122284 7485.47998 206.6017 3039.917236 222.189362 3532.812012 226.623642 2917.357666 230.995239 2870.158691 242.284073 5727.073242 243.657532 3259.512451 254.283569 129291.335938 256.299042 18844.322266 268.265198 16725.556641 268.299255 246110.0625 323.359711 15763.293945 332.270477 29022.800781 332.305756 30563.904297 341.370758 4016.991211 348.266968 7085.376953 348.336395 9354.417969 350.16629 11199.475586 350.194061 25363.269531 350.209778 34887.527344 350.28125 4241095.0 350.349091 1295029.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345603 PEPMASS=376.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24(26)27)22-19-16-15-17-20-22/h15-17,19-20,23,25H,2-14,18,21H2,1H3,(H,26,27) INCHIAUX=SSSVGMMPUNKMLX-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345603 SCANS=2576 51.023621 42128.113281 53.39851 39572.976562 57.070789 417942.375 57.33868 39450.910156 69.070602 72709.328125 71.086212 533963.3125 77.039223 71401.585938 79.050598 99710.695312 79.054848 1304028.5 83.085938 95298.65625 85.101837 420183.59375 91.054733 152134.34375 91.700813 53359.984375 92.549553 176263.515625 92.554787 87221.039062 94.078056 87607.804688 95.049408 369947.3125 95.085709 54313.914062 97.101379 63288.429688 103.054314 70303.054688 105.069969 120039.570312 106.065407 981354.8125 107.049408 4973055.5 111.116768 52585.816406 117.069771 91351.109375 120.08094 337662.28125 121.064682 100876.734375 121.54113 50856.898438 123.04406 283256.25 131.049118 562084.625 131.085327 90999.929688 135.04393 21637160.0 135.065079 162001.890625 137.059631 508451.5 145.064743 642971.5 147.08075 65441.238281 149.05957 6977292.0 151.075165 5449148.5 152.070389 416270.53125 153.053802 158729.125 159.08017 816457.3125 161.095886 173256.046875 163.075089 3452947.25 163.086044 55264.257812 166.086197 97818.929688 173.095963 177059.203125 177.090775 1466750.5 177.104874 53806.820312 187.11142 109448.242188 190.926056 53213.871094 191.106491 210626.3125 201.126862 65859.59375 214.074829 59031.890625 237.710983 55727.359375 240.268066 1096678.625 242.283707 9253142.0 254.283371 184050.78125 330.31488 22349604.0 337.342285 85351.085938 341.281982 97199.367188 358.307983 84996.117188 359.293854 1612066.875 376.220123 347909.21875 376.23996 179377.609375 376.32019 52802880.0 376.399323 306320.34375 376.420532 407406.84375 376.446442 133986.921875 377.322998 65936.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016345604 PEPMASS=376.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24(26)27)22-19-16-15-17-20-22/h15-17,19-20,23,25H,2-14,18,21H2,1H3,(H,26,27) INCHIAUX=SSSVGMMPUNKMLX-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345604 SCANS=2577 50.376499 1891.443604 60.065689 2299.410645 60.61105 1845.760254 79.054764 3439.68335 92.548027 7823.773926 92.554573 11096.695312 98.982536 2178.043213 105.069923 5711.805664 106.073181 5962.616211 107.049583 12062.441406 121.06488 41357.074219 123.044327 2597.871826 129.156815 2371.728271 131.048248 4845.138184 135.034271 3936.085205 135.043976 48877.695312 137.059509 3053.771729 149.048599 2873.990234 149.059677 42630.195312 151.065216 2167.611572 151.075226 30379.275391 159.07962 4905.779297 163.074783 21062.921875 171.376648 2252.851562 177.090347 7419.053711 191.106628 2422.762207 240.267242 3876.232666 242.283875 22751.859375 256.299866 7460.862793 311.854797 3121.119141 314.41684 3149.871094 330.315033 55896.207031 359.292023 13414.787109 376.318024 181042.578125 376.358124 44969.234375 376.390167 13023.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016345605 PEPMASS=376.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24(26)27)22-19-16-15-17-20-22/h15-17,19-20,23,25H,2-14,18,21H2,1H3,(H,26,27) INCHIAUX=SSSVGMMPUNKMLX-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345605 SCANS=2578 51.737801 31718.173828 57.070648 115136.3125 58.950371 39402.636719 65.917557 28864.873047 71.086197 161891.0 79.054802 381928.5625 81.070419 40771.574219 82.934639 32284.662109 83.086037 52046.996094 85.101624 157394.5 91.054802 74312.023438 92.552856 146145.75 94.078667 73017.648438 95.049492 91871.726562 97.101357 46252.085938 103.054497 39224.582031 105.069839 52868.171875 106.065529 324230.21875 107.049393 1306498.625 117.070007 89393.007812 120.080803 81173.132812 121.06459 44576.632812 123.044098 232268.59375 123.165154 38634.429688 130.763901 38248.613281 131.049164 548035.1875 131.085327 105705.71875 133.064789 113418.828125 135.043915 6064471.0 137.059418 420157.46875 145.064606 544660.8125 149.059586 6915315.0 151.075195 4713539.5 152.070389 134127.09375 153.055161 66227.796875 159.080399 795936.3125 161.095825 144093.328125 163.075119 3512643.25 166.086212 42691.988281 170.081589 37793.640625 173.095856 161240.03125 177.090805 1420104.0 177.106705 47908.679688 187.11203 59643.417969 191.106003 246203.03125 201.127304 81554.570312 240.268509 373409.09375 242.283722 2617064.5 254.283981 682181.625 270.094238 36274.203125 277.216766 52825.621094 330.31485 6542687.5 341.282013 172742.953125 359.259644 37591.339844 359.29361 1861217.75 359.338959 81205.523438 376.220245 171235.390625 376.243835 118130.085938 376.32019 25965560.0 376.419983 183950.109375 376.474152 44921.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016345606 PEPMASS=376.323 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24(26)27)22-19-16-15-17-20-22/h15-17,19-20,23,25H,2-14,18,21H2,1H3,(H,26,27) INCHIAUX=SSSVGMMPUNKMLX-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345606 SCANS=2579 55.054989 3124.410156 57.070591 6421.73584 67.055107 2772.914795 69.070297 4293.633301 71.08596 2906.718018 81.070396 4780.27002 83.086021 8896.115234 84.652733 2519.581299 85.101707 3645.892334 92.55217 4710.814453 95.0858 10651.290039 97.065018 6184.779297 97.101578 6102.416992 98.984627 3039.841064 103.054543 7044.649902 105.070427 5191.834473 107.049431 5761.164062 109.101349 7634.88623 111.080757 2565.66333 117.070137 7158.986816 119.085403 3424.281982 121.064537 4437.51123 121.101273 4099.587891 121.983589 2817.944092 123.044273 23484.410156 123.116737 3932.4729 131.049225 44614.394531 131.085327 11453.462891 133.064575 6430.404785 135.043961 20631.173828 135.080292 3679.190186 135.116943 3956.633545 137.059525 37921.84375 137.131805 3301.880615 145.064575 45504.53125 147.08017 4094.621826 149.059586 527927.4375 151.07518 362436.53125 159.066803 4971.029785 159.080154 71152.71875 159.115799 3427.86084 161.096024 10080.568359 163.075073 293566.09375 165.090988 6680.996582 166.086044 6643.009277 173.095306 13129.130859 177.074829 4051.742432 177.090729 100834.09375 183.136459 2563.762451 187.111938 8356.887695 191.106369 21465.484375 201.127777 5422.664551 205.121918 5592.369629 240.268478 7683.362305 242.284027 9900.089844 249.182404 3099.020996 254.283264 23895.585938 267.195343 3822.041016 277.217285 13553.470703 295.226349 15225.516602 313.236359 5264.991211 330.315613 25347.683594 341.283508 7131.0 359.293701 137882.046875 376.215912 10403.822266 376.32019 884162.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345607 PEPMASS=451.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C25H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-22(25(29)30)19-21-16-17-24(28)23(20-21)27(31)32/h16-17,20,22,26,28H,2-15,18-19H2,1H3,(H,29,30)/t22-/m0/s1 INCHIAUX=MWFICPOQXWPQNW-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345607 SCANS=2580 50.14608 353402.0 57.070789 164281.328125 62.38422 7464.678223 68.044823 5626.661133 69.07045 7566.668945 71.086281 169281.46875 72.081337 8597.223633 85.097153 10910.319336 85.101753 132680.1875 88.03968 10100.78125 92.548607 19921.314453 92.554581 13937.99707 97.53405 6370.12793 101.325562 8487.59668 102.825737 6072.75 106.041527 8231.922852 108.044449 8740.717773 112.826439 9483.416992 117.044937 49323.257812 120.057564 9917.325195 133.052124 18706.6875 135.055267 18729.962891 136.039215 49690.230469 140.037399 70944.992188 148.039001 23974.542969 163.050323 12700.630859 164.034134 140685.40625 164.04776 5446.01709 166.049759 314631.8125 166.06398 16117.680664 168.014282 12222.385742 168.0289 342495.84375 168.039398 9539.755859 181.060516 1813712.625 182.045212 8278.271484 192.028763 13271.981445 195.076279 447012.0625 210.039429 217553.234375 212.448593 6827.018066 223.070618 21081.898438 227.065765 202012.96875 240.268906 9239.049805 242.283691 128214.523438 263.158051 6841.0 286.187317 7045.132812 296.330627 536709.875 297.334259 116029.304688 298.272675 9728.577148 364.28717 496678.5625 365.290192 99448.023438 366.28653 11818.407227 403.652008 7152.288086 405.199066 33029.730469 405.221832 22294.621094 405.310547 4699594.0 405.420929 33697.960938 405.453064 12139.519531 413.382843 24891.601562 422.385651 11099.229492 433.305969 18227.695312 451.315857 6587042.5 451.445587 39336.714844 466.533447 8118.05957 END IONS BEGIN IONS TITLE=CCMSLIB00016345608 PEPMASS=451.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C25H42N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-22(25(29)30)19-21-16-17-24(28)23(20-21)27(31)32/h16-17,20,22,26,28H,2-15,18-19H2,1H3,(H,29,30)/t22-/m0/s1 INCHIAUX=MWFICPOQXWPQNW-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345608 SCANS=2581 50.145901 41692.644531 57.070789 16635.529297 60.70517 2483.10791 71.086159 17851.412109 73.749634 2603.590088 77.070152 2599.813965 85.1017 13162.961914 92.549957 3065.311768 105.069847 3336.692871 117.04483 4133.84375 122.096474 3845.842041 136.038834 4235.257324 148.038986 4031.820312 153.056396 3032.680664 164.034225 13090.831055 166.049789 30917.826172 168.01857 2746.139893 168.029114 30112.035156 181.060501 180480.734375 181.084198 4651.583984 190.105331 2705.294434 195.076126 51574.757812 210.03952 28012.603516 217.503586 2903.762207 227.066193 18725.927734 242.28363 13859.886719 252.049042 3057.195801 263.998688 3207.178711 296.330627 14364.667969 314.176178 4392.686035 323.213806 2892.537842 330.239807 2727.202881 353.18692 2831.642578 364.285706 14381.896484 369.623596 3175.659668 405.310394 506458.90625 413.38327 5491.879883 422.390808 4263.245117 433.042358 2951.291748 451.315704 759219.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345609 PEPMASS=415.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C27H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28-21-19-24-23-29-27-18-17-25(30-2)22-26(24)27/h17-18,22-23,28-29H,3-16,19-21H2,1-2H3 INCHIAUX=WTUYQTGXLBMUQP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345609 SCANS=2582 51.99435 15436.701172 57.07132 19245.111328 60.723389 17386.027344 84.081383 27116.447266 92.547951 44287.929688 92.554123 62361.457031 104.874733 23848.820312 130.065369 46763.355469 131.072617 37633.644531 143.072693 126159.84375 144.080627 57841.789062 144.113617 58506.914062 145.116882 27318.457031 147.067429 39416.511719 148.075394 384737.6875 159.067703 473965.84375 160.07402 31272.958984 162.054779 29223.988281 162.091095 5070974.5 174.059906 122457.492188 174.091141 22868082.0 174.123016 156465.984375 175.094833 35244.375 202.583374 20417.982422 243.088669 20199.152344 254.229431 32592.003906 254.283768 7272568.5 268.299347 36478.046875 312.353027 30872.634766 356.344116 44120.605469 386.330566 89441.851562 398.332489 402151.40625 415.366913 4751330.5 416.374146 39907.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016345610 PEPMASS=415.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C27H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28-21-19-24-23-29-27-18-17-25(30-2)22-26(24)27/h17-18,22-23,28-29H,3-16,19-21H2,1-2H3 INCHIAUX=WTUYQTGXLBMUQP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345610 SCANS=2583 57.070992 2938.967529 58.053719 2491.154785 67.360741 2593.339355 67.476967 2576.854248 68.202637 2526.103271 79.151131 2667.025391 91.362244 2891.709717 92.55365 12174.282227 103.444298 2611.637451 112.514526 3051.868652 116.263939 3391.05249 130.065002 4207.10498 131.072815 6797.680176 135.766281 3288.724121 143.073242 15223.512695 144.080826 3095.899414 147.067886 6182.213867 147.080719 3822.017822 148.075409 40894.273438 148.086029 4305.181152 159.067734 49440.394531 162.091156 400844.6875 174.059906 11830.110352 174.091202 1970157.0 174.130951 4995.592285 254.283829 552582.0 268.298218 3528.892578 294.19278 3022.514404 296.522308 3517.913086 330.236267 3115.49292 398.331238 4427.128906 415.367737 301175.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345611 PEPMASS=415.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C27H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28-21-19-24-23-29-27-18-17-25(30-2)22-26(24)27/h17-18,22-23,28-29H,3-16,19-21H2,1-2H3 INCHIAUX=WTUYQTGXLBMUQP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345611 SCANS=2584 65.695396 2244.780029 73.239738 2522.352295 80.781731 2327.412109 91.665024 2187.869629 92.547974 5648.280762 92.55452 7924.083008 95.683563 2117.863525 98.987907 2463.374023 103.192589 2368.669678 119.085564 3464.754639 144.080917 3970.86792 145.083084 3572.096924 148.075363 6841.122559 159.067459 5678.01709 160.075333 8840.682617 162.054657 5865.68457 162.09111 57792.09375 174.091141 284237.625 179.109207 3316.701172 217.12886 2626.376221 219.368011 2631.494385 253.219116 2999.854736 254.283966 91310.414062 268.299713 6424.706543 351.698151 2573.043213 361.8237 2952.394043 374.245575 2534.805664 397.310425 7980.905273 397.357544 4103.923828 398.333344 5721.207031 415.310883 7212.866211 415.366974 55409.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345612 PEPMASS=355.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C21H46N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-19-16-17-20-25-21(22)23/h24H,2-20H2,1H3,(H4,22,23,25) INCHIAUX=NAYJLPGMACKRAC-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345612 SCANS=2585 58.445679 90889.125 60.056431 1173790.375 72.081467 5261358.0 72.682671 98028.179688 74.081551 208751.96875 84.466942 105928.570312 85.101822 185609.0625 88.84288 112228.179688 92.552841 253996.53125 97.070053 164510.453125 97.076424 3424129.75 98.157967 111234.625 109.124443 115314.914062 114.086327 346591.5 114.102768 54120888.0 114.115471 313973.03125 114.119476 365564.96875 154.084625 123443.890625 255.859665 115645.96875 294.314514 138376.34375 296.260834 890709.8125 296.275024 672440.875 296.330688 137400496.0 296.384613 814878.375 296.400269 824962.5 296.420685 392154.96875 338.352386 2464794.0 355.286926 470436.46875 355.378784 64046136.0 355.469299 454183.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345613 PEPMASS=355.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C21H46N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-19-16-17-20-25-21(22)23/h24H,2-20H2,1H3,(H4,22,23,25) INCHIAUX=NAYJLPGMACKRAC-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345613 SCANS=2586 52.809361 18710.142578 56.305779 18021.660156 56.376308 16877.556641 60.056461 238920.203125 65.115967 18801.636719 71.086166 22761.847656 72.081444 1143086.75 72.085533 29921.658203 74.081322 62232.882812 83.067467 19917.90625 84.082222 30620.189453 88.843071 32494.283203 97.070137 40059.855469 97.07634 848947.875 114.081551 30415.523438 114.086327 80295.492188 114.102722 13135316.0 114.115517 54307.1875 114.119423 91865.71875 114.124161 34048.035156 131.854309 21621.417969 156.013824 28678.5 162.745453 21917.636719 228.670273 24503.232422 254.281509 30654.660156 296.222839 37596.535156 296.261292 196911.78125 296.330536 31894640.0 296.384705 153780.515625 296.400391 207464.84375 296.459137 36201.488281 313.356171 26120.115234 338.352081 526347.375 355.287048 121475.84375 355.305573 81182.796875 355.378632 17515808.0 355.451416 109312.90625 355.469116 122849.5625 355.495941 48981.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016345614 PEPMASS=355.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C21H46N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-24-21(23)25-20-17-15-18-22/h2-20,22H2,1H3,(H3,23,24,25) INCHIAUX=ZIMNDMVWXSIMDZ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345614 SCANS=2587 58.445679 90889.125 60.056431 1173790.375 72.081467 5261358.0 72.682671 98028.179688 74.081551 208751.96875 84.466942 105928.570312 85.101822 185609.0625 88.84288 112228.179688 92.552841 253996.53125 97.070053 164510.453125 97.076424 3424129.75 98.157967 111234.625 109.124443 115314.914062 114.086327 346591.5 114.102768 54120888.0 114.115471 313973.03125 114.119476 365564.96875 154.084625 123443.890625 255.859665 115645.96875 294.314514 138376.34375 296.260834 890709.8125 296.275024 672440.875 296.330688 137400496.0 296.384613 814878.375 296.400269 824962.5 296.420685 392154.96875 338.352386 2464794.0 355.286926 470436.46875 355.378784 64046136.0 355.469299 454183.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345615 PEPMASS=355.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C21H46N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-24-21(23)25-20-17-15-18-22/h2-20,22H2,1H3,(H3,23,24,25) INCHIAUX=ZIMNDMVWXSIMDZ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345615 SCANS=2588 52.809361 18710.142578 56.305779 18021.660156 56.376308 16877.556641 60.056461 238920.203125 65.115967 18801.636719 71.086166 22761.847656 72.081444 1143086.75 72.085533 29921.658203 74.081322 62232.882812 83.067467 19917.90625 84.082222 30620.189453 88.843071 32494.283203 97.070137 40059.855469 97.07634 848947.875 114.081551 30415.523438 114.086327 80295.492188 114.102722 13135316.0 114.115517 54307.1875 114.119423 91865.71875 114.124161 34048.035156 131.854309 21621.417969 156.013824 28678.5 162.745453 21917.636719 228.670273 24503.232422 254.281509 30654.660156 296.222839 37596.535156 296.261292 196911.78125 296.330536 31894640.0 296.384705 153780.515625 296.400391 207464.84375 296.459137 36201.488281 313.356171 26120.115234 338.352081 526347.375 355.287048 121475.84375 355.305573 81182.796875 355.378632 17515808.0 355.451416 109312.90625 355.469116 122849.5625 355.495941 48981.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016345616 PEPMASS=401.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C21H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19(20(26)27)16-18-28-25-21(22)23/h19,24H,2-18H2,1H3,(H,26,27)(H4,22,23,25)/t19-/m0/s1 INCHIAUX=HIEJOZXKEYHXMD-IBGZPJMESA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345616 SCANS=2589 56.05043 115482.3125 57.25243 55501.78125 58.040771 461054.71875 60.056461 642712.375 65.397003 63343.667969 68.257027 60187.609375 70.065781 803696.3125 70.07383 121964.171875 70.949303 60980.949219 71.086143 175228.6875 72.045067 3913880.75 72.048424 48960.144531 74.060707 422325.71875 76.046799 98087.265625 76.051208 2456535.25 77.138741 63957.304688 85.101883 122486.34375 88.039864 562540.5625 92.554123 194824.71875 100.335243 74278.734375 102.055237 630978.75 106.061127 131826.515625 116.073448 100325.945312 116.08197 3172023.5 116.090431 81570.859375 118.049957 30967350.0 118.067162 181799.890625 132.076553 176874.28125 142.061356 142326.328125 146.080811 94246.429688 160.019684 133227.625 160.043671 548085.25 160.05011 490344.46875 160.071426 84483480.0 160.099075 550110.4375 160.130295 134600.765625 171.256714 65721.476562 242.28389 228539.53125 247.360275 77790.8125 266.283997 170693.21875 280.216614 169385.296875 280.235199 354437.09375 280.249634 313604.5 280.299316 55447632.0 280.350708 266877.25 280.363556 380627.21875 282.315338 317184.1875 296.294495 525882.375 298.273468 583998.1875 298.309875 812833.5625 308.293182 156127.203125 326.304688 12010574.0 342.299561 1673797.5 342.337646 136679.609375 344.315277 288431.6875 347.083893 76192.0 357.358215 207779.0625 359.326019 219696.984375 383.33551 124724.945312 384.32428 93695.125 401.141571 100894.960938 401.347839 58261572.0 401.457184 398758.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345617 PEPMASS=423.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C21H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-19(20(26)27)16-18-28-25-21(22)23/h19,24H,2-18H2,1H3,(H,26,27)(H4,22,23,25)/t19-/m0/s1 INCHIAUX=HIEJOZXKEYHXMD-IBGZPJMESA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345617 SCANS=2590 55.737049 1971.667969 60.081451 2053.625488 62.31041 2191.639893 92.552528 3189.32666 140.037476 18720.21875 163.36319 2962.362061 187.531662 2599.723877 315.123474 2330.48999 315.165283 2436.352295 353.912811 2723.94165 364.287201 184104.625 372.058533 2850.645996 END IONS BEGIN IONS TITLE=CCMSLIB00016345618 PEPMASS=401.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C21H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-21(23)25-28-18-16-19(22)20(26)27/h19H,2-18,22H2,1H3,(H,26,27)(H3,23,24,25)/t19-/m0/s1 INCHIAUX=CGUDYXCVXQMDQM-IBGZPJMESA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345618 SCANS=2591 56.05043 115482.3125 57.25243 55501.78125 58.040771 461054.71875 60.056461 642712.375 65.397003 63343.667969 68.257027 60187.609375 70.065781 803696.3125 70.07383 121964.171875 70.949303 60980.949219 71.086143 175228.6875 72.045067 3913880.75 72.048424 48960.144531 74.060707 422325.71875 76.046799 98087.265625 76.051208 2456535.25 77.138741 63957.304688 85.101883 122486.34375 88.039864 562540.5625 92.554123 194824.71875 100.335243 74278.734375 102.055237 630978.75 106.061127 131826.515625 116.073448 100325.945312 116.08197 3172023.5 116.090431 81570.859375 118.049957 30967350.0 118.067162 181799.890625 132.076553 176874.28125 142.061356 142326.328125 146.080811 94246.429688 160.019684 133227.625 160.043671 548085.25 160.05011 490344.46875 160.071426 84483480.0 160.099075 550110.4375 160.130295 134600.765625 171.256714 65721.476562 242.28389 228539.53125 247.360275 77790.8125 266.283997 170693.21875 280.216614 169385.296875 280.235199 354437.09375 280.249634 313604.5 280.299316 55447632.0 280.350708 266877.25 280.363556 380627.21875 282.315338 317184.1875 296.294495 525882.375 298.273468 583998.1875 298.309875 812833.5625 308.293182 156127.203125 326.304688 12010574.0 342.299561 1673797.5 342.337646 136679.609375 344.315277 288431.6875 347.083893 76192.0 357.358215 207779.0625 359.326019 219696.984375 383.33551 124724.945312 384.32428 93695.125 401.141571 100894.960938 401.347839 58261572.0 401.457184 398758.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345619 PEPMASS=423.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C21H44N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24-21(23)25-28-18-16-19(22)20(26)27/h19H,2-18,22H2,1H3,(H,26,27)(H3,23,24,25)/t19-/m0/s1 INCHIAUX=CGUDYXCVXQMDQM-IBGZPJMESA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345619 SCANS=2592 55.737049 1971.667969 60.081451 2053.625488 62.31041 2191.639893 92.552528 3189.32666 140.037476 18720.21875 163.36319 2962.362061 187.531662 2599.723877 315.123474 2330.48999 315.165283 2436.352295 353.912811 2723.94165 364.287201 184104.625 372.058533 2850.645996 END IONS BEGIN IONS TITLE=CCMSLIB00016345620 PEPMASS=378.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C24H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-20-18-22-16-17-23(26)24(27)21-22/h16-17,21,25-27H,2-15,18-20H2,1H3 INCHIAUX=CROASBRXVBSYGZ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345620 SCANS=2593 51.72858 2228.533203 61.481831 2125.151611 67.41851 2240.60083 71.086227 5050.917969 74.241837 2269.69458 81.070137 2224.046875 85.101463 5422.07666 89.817146 2667.028809 91.05471 23496.365234 92.548553 6453.816406 92.554657 5055.515137 93.287888 2640.613037 94.582443 2836.264648 97.89122 2161.779053 99.365112 2567.017578 104.786324 2372.94043 105.7229 2616.11792 109.065193 3650.856445 113.823402 2302.390381 119.049278 28868.279297 137.059509 568112.5625 242.264877 1990.15918 242.283615 162908.890625 254.283157 33832.089844 363.570892 2767.131348 378.335968 814029.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016345621 PEPMASS=378.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C24H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-20-18-22-16-17-23(26)24(27)21-22/h16-17,21,25-27H,2-15,18-20H2,1H3 INCHIAUX=CROASBRXVBSYGZ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345621 SCANS=2594 57.070728 6171.974121 58.065891 3120.309082 71.086037 9968.62793 81.070236 3926.983643 85.101723 9815.558594 85.601883 2276.690918 89.429703 2601.583252 91.054703 50259.707031 92.548363 4935.196777 92.55423 7099.37207 94.582367 3055.035889 95.086403 3332.090088 97.065422 3114.812988 99.044243 4089.059082 105.070259 4637.197266 109.064972 6186.598145 109.738777 2843.335693 119.049309 57634.34375 122.096611 5903.022949 123.080818 2563.546875 125.059723 4287.404785 129.01825 4923.306152 134.318497 2836.24707 137.059616 1148982.125 140.037354 34589.695312 149.05925 10992.682617 150.063293 7580.872559 151.064743 6111.365234 151.075577 8881.186523 152.079239 4470.125977 153.079865 3587.8396 155.107651 3009.707275 158.153748 14324.266602 163.074921 2876.164062 164.078613 3953.643311 174.09169 5897.880859 177.09108 3473.30957 185.080826 5120.163086 235.22879 2643.112793 242.28389 307434.28125 249.827713 2707.98291 254.283737 75820.054688 254.308609 4319.907227 282.317505 3296.097412 289.053101 3013.668945 350.354523 3847.128906 360.222626 5871.891602 360.326904 3662.074463 361.301697 5846.617188 378.206329 6325.139648 378.233765 20714.625 378.337311 1583251.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345622 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20(22)23/h21H,2-19H2,1H3,(H,22,23) INCHIAUX=LSXDXVBHNTVERK-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345622 SCANS=2595 51.773899 109127.648438 57.068359 171247.109375 57.070782 1897404.0 57.359039 123057.265625 59.187931 114698.609375 69.034431 352646.375 71.086273 2539550.5 82.078308 483755.65625 85.101723 2096461.875 86.046516 159515.984375 86.060593 24455328.0 87.040382 281715.46875 87.044579 17977340.0 87.735901 150003.171875 92.551353 256560.84375 92.640533 137718.25 100.557449 143705.5625 104.070862 729708.4375 113.13958 146692.015625 143.8685 133103.546875 242.264252 151934.296875 242.283798 12216579.0 310.309631 5890666.5 328.170166 285180.28125 328.216309 605727.6875 328.239532 1822411.125 328.256012 1625349.75 328.320404 240042896.0 328.385376 937549.875 328.402069 1514361.625 328.492401 272266.625 344.389038 153696.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016345623 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20(22)23/h21H,2-19H2,1H3,(H,22,23) INCHIAUX=LSXDXVBHNTVERK-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345623 SCANS=2596 53.919571 4624.850586 54.324902 4270.090332 57.07082 81601.070312 59.821201 4903.740723 66.72345 5277.492676 69.034248 13455.469727 71.086258 103680.640625 77.36087 4843.833496 77.828377 4256.901367 82.0784 15611.554688 85.101761 82215.773438 86.06057 825129.9375 87.044563 612833.3125 91.054939 26316.642578 92.548607 5751.09668 92.553574 7096.634277 93.479927 5331.854004 100.075943 7030.920898 104.070938 22464.818359 119.049347 26029.679688 136.111771 42808.195312 137.050003 9818.162109 137.059509 555427.375 137.837372 5277.442383 147.117264 19296.603516 159.192017 5411.206543 175.149445 7200.77832 192.174484 239070.5 204.175461 9279.416992 240.269608 8903.155273 242.258789 4309.875 242.283646 415954.875 276.086029 7571.311035 282.278961 77330.867188 305.602692 6557.097168 310.309784 185967.671875 328.167084 18285.753906 328.192047 22317.492188 328.228149 1052053.25 328.284882 255607.265625 328.320282 8013791.0 328.403961 28612.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016345624 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C20H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20(22)23/h21H,2-19H2,1H3,(H,22,23) INCHIAUX=LSXDXVBHNTVERK-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345624 SCANS=2597 57.070759 252427.640625 69.034157 45883.476562 71.086258 305137.09375 82.079063 70803.5 85.101784 276676.75 86.060593 2534793.5 86.065239 32340.400391 86.066071 42727.277344 87.044579 2049614.375 87.049294 31458.900391 92.55336 137248.578125 94.36235 26751.480469 104.070808 69596.242188 111.474121 27443.828125 136.535965 28847.033203 162.598633 31248.287109 188.068939 29109.146484 237.47496 30546.486328 242.283783 1407022.25 310.309784 605147.75 328.217102 49873.292969 328.238739 145030.296875 328.320374 21145870.0 328.402405 148850.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016345625 PEPMASS=336.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-21-19-23-20-24-21/h19-20,22H,2-18H2,1H3,(H,23,24) INCHIAUX=MCXNFQQLEOUYTE-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345625 SCANS=2598 56.67543 87982.671875 68.050293 133270.359375 74.020767 102809.609375 81.143883 133252.84375 82.049896 133141.90625 82.054153 168378.0625 83.060944 44134552.0 84.082291 407415.25 92.547722 219833.828125 92.553978 397406.1875 95.051888 177417.078125 95.05574 158368.96875 95.060799 9423765.0 95.561981 109550.820312 112.087242 681107.75 118.697304 127263.71875 129.51973 113277.65625 169.35968 127212.882812 174.193573 121003.289062 176.946808 112960.539062 177.136078 134666.203125 242.283554 2263296.5 254.283676 7405610.0 292.298859 345200.15625 333.38446 215516.78125 334.321777 1844139.5 336.158936 253724.875 336.204956 317459.625 336.228729 519316.125 336.253021 1608826.875 336.269928 1471159.0 336.336578 222364176.0 336.404388 993636.875 336.421021 1589468.25 336.446228 467206.15625 336.492554 231261.953125 351.484161 146895.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016345626 PEPMASS=336.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-21-19-23-20-24-21/h19-20,22H,2-18H2,1H3,(H,23,24) INCHIAUX=MCXNFQQLEOUYTE-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345626 SCANS=2599 57.13089 411524.96875 68.050056 725801.0 71.086487 676666.3125 75.956039 575878.125 76.318398 436664.0625 83.050774 705253.8125 83.060959 142798560.0 84.082329 1770602.375 92.545273 431061.4375 92.550697 2446014.25 95.055771 732308.8125 95.060806 33840352.0 105.228447 430670.4375 110.478081 422060.96875 112.08728 3202214.25 120.113243 459251.25 145.979355 445686.90625 181.675827 596443.5 205.888611 462371.75 242.283417 8516800.0 254.283722 23993878.0 292.301758 537862.125 334.321198 6559346.5 336.204651 1017058.3125 336.228424 1799732.875 336.252411 6413783.5 336.269409 4586355.0 336.336639 868578816.0 336.40387 5569134.5 336.420441 6290964.5 336.444397 2087805.75 336.493744 835502.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345627 PEPMASS=336.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C21H41N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-22-18-16-21-19-23-20-24-21/h19-20,22H,2-18H2,1H3,(H,23,24) INCHIAUX=MCXNFQQLEOUYTE-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345627 SCANS=2600 57.148449 107114.554688 60.230659 90532.960938 63.32436 94424.070312 64.378403 105376.648438 81.293373 100780.960938 82.049538 129680.90625 82.607742 107539.671875 83.060944 22744634.0 84.082428 344811.0 84.648499 103125.640625 92.548317 191770.328125 92.554413 242174.375 93.656158 122534.1875 95.055611 155502.34375 95.060806 6062283.5 112.087181 483213.53125 242.283493 1185762.75 254.283691 4078208.5 334.321045 1136879.5 336.157837 374410.09375 336.228668 374858.3125 336.252716 1216993.0 336.269623 888565.5625 336.336578 157871904.0 336.404083 828735.875 336.420837 1058715.125 336.444397 382930.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016345628 PEPMASS=413.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-26-21(22(28)29)18-15-17-20-27-23(24)25/h21,26H,2-20H2,1H3,(H,28,29)(H4,24,25,27)/t21-/m0/s1 INCHIAUX=NBRHXCVIRFAXOX-NRFANRHFSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345628 SCANS=2601 57.334641 178158.890625 60.056381 1170286.75 70.065598 304076.34375 71.086502 228233.40625 84.081329 20688420.0 84.085457 319689.28125 85.06517 509663.125 86.096977 3893051.0 92.550743 853478.9375 98.096588 287050.65625 99.092033 1973184.75 103.343857 488784.0625 111.091919 1890587.125 112.075958 3322686.0 114.102623 241328.703125 124.087067 375651.65625 126.102623 5486486.5 127.086548 5737651.5 128.108414 385647.5 128.118164 10428841.0 130.086044 1893707.625 136.087082 583127.6875 144.112976 62096612.0 154.097275 2668598.0 155.08139 398721.09375 159.555908 251588.796875 165.161148 206757.34375 172.107758 4482734.5 199.419144 213914.390625 242.283936 1391581.125 308.303467 316004.15625 308.330383 14293125.0 310.346161 28913576.0 326.341461 408993.59375 335.341888 1538607.5 336.324341 465939.03125 350.352295 3267173.75 352.324951 440803.46875 352.368042 3950350.75 353.351837 8761868.0 354.271515 323451.375 354.335907 20838578.0 369.394653 6501853.5 371.361267 1056129.625 377.364868 420271.59375 393.162292 213368.265625 395.37207 421780.09375 396.358276 6315381.5 413.236603 482028.09375 413.269684 1619008.75 413.29306 1257150.375 413.384186 218036848.0 413.475647 1294020.625 413.498199 1477480.25 413.530914 625317.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345629 PEPMASS=413.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-26-23(25)27-20-17-15-18-21(24)22(28)29/h21H,2-20,24H2,1H3,(H,28,29)(H3,25,26,27)/t21-/m0/s1 INCHIAUX=OXVBIWVNBVOPDL-NRFANRHFSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345629 SCANS=2602 57.334641 178158.890625 60.056381 1170286.75 70.065598 304076.34375 71.086502 228233.40625 84.081329 20688420.0 84.085457 319689.28125 85.06517 509663.125 86.096977 3893051.0 92.550743 853478.9375 98.096588 287050.65625 99.092033 1973184.75 103.343857 488784.0625 111.091919 1890587.125 112.075958 3322686.0 114.102623 241328.703125 124.087067 375651.65625 126.102623 5486486.5 127.086548 5737651.5 128.108414 385647.5 128.118164 10428841.0 130.086044 1893707.625 136.087082 583127.6875 144.112976 62096612.0 154.097275 2668598.0 155.08139 398721.09375 159.555908 251588.796875 165.161148 206757.34375 172.107758 4482734.5 199.419144 213914.390625 242.283936 1391581.125 308.303467 316004.15625 308.330383 14293125.0 310.346161 28913576.0 326.341461 408993.59375 335.341888 1538607.5 336.324341 465939.03125 350.352295 3267173.75 352.324951 440803.46875 352.368042 3950350.75 353.351837 8761868.0 354.271515 323451.375 354.335907 20838578.0 369.394653 6501853.5 371.361267 1056129.625 377.364868 420271.59375 393.162292 213368.265625 395.37207 421780.09375 396.358276 6315381.5 413.236603 482028.09375 413.269684 1619008.75 413.29306 1257150.375 413.384186 218036848.0 413.475647 1294020.625 413.498199 1477480.25 413.530914 625317.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345630 PEPMASS=356.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-18-19(23)17-20(22)21(24)25/h19-20,23H,2-18H2,1H3,(H,24,25) INCHIAUX=FDSLJAYOPNMZIY-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345630 SCANS=2603 57.071301 112406.054688 58.1124 22462.724609 63.6385 27756.166016 65.211792 21618.412109 68.047684 45793.949219 68.050957 115781.3125 69.85141 22265.003906 71.086823 67699.296875 74.417198 28095.433594 85.102333 62036.867188 86.055923 30843.224609 86.060593 667999.0625 86.097458 38462.539062 89.077873 69583.609375 92.548607 110716.882812 92.555023 68827.453125 97.282227 23605.685547 100.076027 587748.4375 114.055313 130901.015625 117.88929 28218.230469 120.378563 26630.566406 128.071548 29047.509766 132.065414 683207.625 137.814346 23654.027344 156.102585 27134.691406 261.858948 25487.226562 292.298981 688823.8125 292.330292 47285.296875 297.333527 80426.09375 307.69989 31602.056641 310.236053 110974.148438 310.310181 12816489.0 310.345795 1455566.125 338.304077 130703.179688 353.104523 54175.457031 356.120087 37615.292969 356.222931 223432.421875 356.243286 110683.929688 356.315002 31298526.0 357.320801 28417.007812 359.56955 40704.421875 359.606445 29892.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016345631 PEPMASS=422.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C25H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-22(25(29)30)19-21-16-17-23(27)24(28)20-21/h16-17,20,22,26-28H,2-15,18-19H2,1H3,(H,29,30) INCHIAUX=PGXLUOGTYORVOF-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345631 SCANS=2604 51.32584 10918.550781 56.373669 15154.166992 57.070808 88608.398438 59.21133 12517.225586 60.045071 27530.634766 64.185707 10407.15918 65.890244 10259.369141 71.082916 11402.832031 71.086273 115785.695312 85.101624 100892.421875 86.645737 11451.542969 88.039833 290914.25 91.054619 16890.46875 92.552467 26853.568359 94.078033 12328.097656 105.579521 21259.482422 106.065292 16135.908203 107.049393 83612.59375 111.044403 143433.4375 115.267113 13377.294922 115.645203 13275.496094 119.049393 34263.84375 123.044128 20852.257812 125.059486 26963.494141 134.05986 25519.833984 135.043945 1026594.9375 135.712814 14438.514648 137.059586 300260.65625 139.038773 1638488.5 149.059647 57415.058594 152.070404 924134.0625 153.054352 22637.902344 163.038757 637096.1875 163.052841 22592.419922 166.08609 374673.84375 181.04924 1125438.125 181.534317 15449.232422 194.081757 23163.431641 198.075684 111215.765625 227.737167 13275.108398 240.268066 21675.976562 242.264923 24188.015625 242.283707 1243669.625 254.282425 21238.556641 298.273315 292276.3125 301.2724 14067.862305 356.379761 12921.93457 376.320221 7099221.0 404.316071 39824.25 422.173065 26748.480469 422.208008 73410.5625 422.230682 58727.136719 422.325592 10859100.0 422.419586 55169.996094 422.443542 73046.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016345632 PEPMASS=422.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C25H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-22(25(29)30)19-21-16-17-23(27)24(28)20-21/h16-17,20,22,26-28H,2-15,18-19H2,1H3,(H,29,30) INCHIAUX=PGXLUOGTYORVOF-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345632 SCANS=2605 50.042542 2117.53418 51.401741 1932.756226 57.070332 5499.342285 58.432732 2590.044434 61.13678 2391.755859 65.702477 1969.368164 68.897491 2201.030029 69.225754 2115.260742 71.085457 8409.240234 73.501083 2400.124023 85.101158 5966.648438 88.039627 15313.487305 92.553688 5838.631836 105.069733 4049.15332 107.04879 6606.845215 111.043938 6021.611328 121.064323 5624.411133 121.100563 3843.50415 122.095718 7379.523926 125.058823 3330.020996 125.109283 2789.9729 135.043961 60141.25 137.059509 21396.759766 138.090866 4545.59375 139.038895 89941.1875 149.012482 3259.546875 149.023209 49874.609375 149.058716 4523.339844 152.070557 49144.464844 163.02861 2452.904785 163.038727 28746.822266 166.085922 24210.826172 167.03302 10159.669922 181.049377 61094.238281 198.075211 6200.569824 242.260529 5027.711426 242.283661 66612.742188 254.28392 4469.782715 277.216309 3046.635742 298.2742 16803.0 376.320312 398280.1875 384.68399 2713.283936 422.325745 558310.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345633 PEPMASS=356.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(24)25)19-20(2)3/h20-21,23H,4-19H2,1-3H3,(H,24,25) INCHIAUX=VVVBJVYNTROLEY-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345633 SCANS=2606 57.070969 296970.59375 57.50201 42267.074219 68.049957 131208.375 71.086281 427732.34375 77.585213 90915.6875 79.221687 40940.460938 79.226547 48554.667969 85.10183 316139.5 86.055946 61639.679688 86.060623 821875.5 86.091667 72745.492188 86.097 2233045.75 86.102242 36884.707031 86.790489 40865.011719 89.077209 49572.8125 89.086151 105072.679688 90.989487 40221.144531 92.548027 81875.34375 92.554153 110288.8125 96.360977 49203.027344 100.076157 568730.375 100.112 208192.265625 114.055023 153326.78125 132.05777 45102.683594 132.065552 602234.0625 132.093521 49386.859375 132.101898 592941.4375 142.414505 45342.882812 143.42421 47628.171875 154.539658 42225.394531 171.337387 51537.351562 254.283768 382284.84375 268.299255 457041.40625 292.299561 603273.75 296.330597 58940.875 310.309692 11408375.0 310.345398 55778084.0 310.376404 883283.875 310.402557 529947.5 310.419434 455032.4375 310.441742 165646.515625 320.503876 62760.285156 338.303162 88676.929688 356.313538 25040646.0 356.350891 46463804.0 356.40329 315901.46875 356.420288 432292.375 356.441254 427901.6875 356.467896 163464.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016345634 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(24)25)19-20(2)3/h20-21,23H,4-19H2,1-3H3,(H,24,25) INCHIAUX=VVVBJVYNTROLEY-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345634 SCANS=2607 57.0709 124771.96875 58.019501 9183.020508 61.58744 9856.666992 62.606461 10451.462891 69.909798 12651.259766 71.086243 151139.796875 77.584831 46394.421875 80.497833 10638.271484 83.03598 9989.293945 83.040154 11444.819336 84.082321 10909.1875 84.679382 9525.029297 85.101662 110126.25 86.096947 1061553.75 86.101593 10618.25293 86.102547 13791.368164 89.08593 48267.652344 89.090797 11639.078125 92.550873 57349.421875 100.112343 110411.695312 101.022476 11544.856445 114.091599 31647.849609 125.651909 12830.892578 130.953308 11060.344727 132.101746 283711.53125 132.631958 11171.177734 142.622467 12635.874023 209.717117 11048.431641 212.992676 10398.075195 238.252411 14723.711914 252.268646 18933.939453 254.283249 147011.484375 266.285187 19187.367188 268.299255 196748.546875 307.71759 14381.893555 310.229706 25906.373047 310.251007 52201.273438 310.271667 178858.203125 310.286438 137656.25 310.346191 23751256.0 310.405853 115097.476562 310.420959 173906.328125 310.442047 60149.585938 338.340851 55221.949219 356.183655 18360.40625 356.23407 41484.59375 356.259796 144441.125 356.27832 123825.390625 356.351593 20169642.0 356.424774 107007.265625 356.443542 143315.65625 356.469299 48204.035156 356.495422 24325.59375 356.52182 17470.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016345635 PEPMASS=364.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C19H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)18-19-24(21,22)23/h3-19H2,1-2H3,(H,21,22,23) INCHIAUX=OKBBBFHSSCSOGI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345635 SCANS=2608 52.273411 90959.46875 57.070839 1110221.125 58.063389 101534.476562 58.06599 1538245.875 71.082817 166160.375 71.086304 1509071.125 72.081383 162387.78125 77.372421 101650.460938 82.435402 108532.90625 83.664101 115675.296875 85.101822 1064338.875 91.069748 384024.0625 92.549767 418952.09375 96.995903 198061.671875 98.104424 116621.070312 121.064812 494521.4375 122.02713 1026116.625 122.068153 481092.15625 123.070107 183521.5625 138.02211 316564.65625 140.037415 46608644.0 145.043549 118884.8125 152.038895 183741.5 252.656448 123151.976562 268.299347 5030159.0 282.31488 1794582.25 360.938263 149019.59375 360.983246 167150.265625 364.19162 1532003.125 364.213623 1243399.625 364.287201 226733520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345636 PEPMASS=364.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C19H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)18-19-24(21,22)23/h3-19H2,1-2H3,(H,21,22,23) INCHIAUX=OKBBBFHSSCSOGI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345636 SCANS=2609 53.85603 7942.31543 57.070869 177812.390625 58.063389 13289.642578 58.06596 202771.640625 58.595089 7965.292969 66.747292 8492.566406 70.503937 8138.315918 71.082527 13168.295898 71.086273 211342.59375 72.081383 14293.230469 74.328506 7275.945801 77.070869 8404.691406 83.060837 44326.707031 84.081146 17851.246094 85.084473 11019.080078 85.101723 128552.632812 85.257088 8364.375 91.069771 52203.011719 92.551758 17046.03125 95.060898 17591.804688 95.410561 7397.702637 96.995911 21497.923828 100.75119 8481.15625 111.518784 8664.347656 121.064873 39773.988281 122.02713 115330.734375 122.068047 42468.398438 126.362938 7984.671387 138.022232 30303.054688 140.01474 39998.042969 140.01947 31061.041016 140.037384 5755680.5 140.059769 40636.410156 144.113098 31775.939453 145.115738 12408.005859 152.039444 20756.398438 268.299255 668876.75 268.328766 21586.216797 282.314728 209446.265625 304.243469 9911.512695 305.22879 17997.894531 336.336121 124253.554688 364.061005 14959.698242 364.110626 24782.931641 364.190582 159716.28125 364.213165 102750.132812 364.28714 25099954.0 364.362335 355343.9375 364.385834 86204.179688 364.490479 23461.824219 365.292023 16693.587891 END IONS BEGIN IONS TITLE=CCMSLIB00016345637 PEPMASS=364.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C19H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)18-19-24(21,22)23/h3-19H2,1-2H3,(H,21,22,23) INCHIAUX=OKBBBFHSSCSOGI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345637 SCANS=2610 52.419239 6075.78125 57.0709 54798.492188 58.01339 6026.884766 58.066021 60266.785156 67.133476 6136.973633 69.070389 9503.644531 71.086227 57116.984375 72.081459 39607.023438 74.401657 6306.458984 83.085823 14054.040039 85.101692 55685.300781 91.05484 8896.81543 91.069641 21546.458984 92.552017 36046.464844 95.060631 9502.751953 96.995857 10309.085938 106.065514 7900.401367 107.04953 12060.220703 118.065163 52548.796875 120.080963 9577.795898 120.470886 7193.862305 121.065132 12760.463867 122.027473 35537.554688 122.067886 10179.352539 135.044052 111145.515625 136.075363 29601.03125 137.059631 51162.277344 138.021774 13222.806641 140.03746 2140655.25 145.19368 8540.699219 152.070679 18066.175781 155.037201 9176.667969 158.527267 6624.984375 160.075378 18556.679688 161.079651 17287.484375 164.001404 6562.028809 164.070328 172896.609375 174.091278 123373.289062 183.96463 6789.743652 198.22171 12217.469727 228.267487 14381.475586 268.2995 273544.96875 270.316315 8751.666016 282.315155 193880.140625 286.253448 20775.412109 332.257172 90649.507812 336.336609 19793.566406 364.1922 65727.289062 364.213409 54777.019531 364.287262 10611788.0 364.366455 602889.5 364.410461 26915.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016345638 PEPMASS=386.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Hexadecanal (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C19H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)18-19-24(21,22)23/h3-19H2,1-2H3,(H,21,22,23) INCHIAUX=OKBBBFHSSCSOGI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345638 SCANS=2611 56.050259 8564.561523 57.070671 14216.541992 58.065891 7092.100586 70.065727 16436.310547 71.086281 18113.515625 71.499977 3007.251465 72.081291 11370.973633 74.060799 5681.154785 83.085892 4161.951172 84.081284 4872.21875 85.101578 15949.923828 88.076172 6118.069336 90.296883 3080.102295 92.55246 4192.063965 96.565468 5919.776855 98.060204 5836.905762 102.04892 5489.62793 102.055267 57755.121094 102.061592 6124.766602 102.639153 2931.955811 114.102821 3524.408447 116.070686 35494.808594 118.065247 16938.875 119.06852 7664.501465 130.086304 3668.993164 130.97699 17398.789062 132.080643 89531.671875 133.084045 37198.484375 144.080612 976181.625 145.038864 3480.941406 145.0504 17048.392578 145.084076 600470.3125 145.096252 7452.226562 160.075409 10592.103516 162.019363 13166.291016 162.055084 10242.956055 168.11319 3892.41626 174.091125 33007.90625 191.118256 3211.655518 196.100143 18950.40625 254.283737 359589.46875 255.287064 672672.5625 268.299225 22753.039062 269.303986 4728.563477 280.299255 136933.671875 282.314972 322782.84375 298.309937 75225.234375 298.341583 5321.876465 308.294373 54278.734375 326.304626 687920.8125 327.344757 10260.430664 340.320374 38689.105469 344.315277 92217.203125 368.312866 16317.969727 371.882019 3383.217285 384.257721 5146.867676 386.165039 20723.865234 386.189514 17771.128906 386.230103 45525.664062 386.269501 2927716.0 386.32135 277994.09375 386.366669 398476.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016345639 PEPMASS=386.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Hexadecanal (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(25)26)19(2)27-20(3)24/h19,21,23H,4-18H2,1-3H3,(H,25,26)/t19-,21+/m1/s1 INCHIAUX=ISSSWJMBRFJYRS-CTNGQTDRSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345639 SCANS=2612 56.05014 18850.349609 57.07061 16615.285156 58.065781 17084.517578 59.200871 4855.507324 60.72121 4412.522949 69.07058 6072.370605 70.06562 17059.126953 71.086243 32034.599609 72.08136 23857.087891 85.101593 23928.849609 88.076248 9002.734375 92.553612 21104.388672 92.623863 5469.338379 96.565536 8841.139648 98.060417 7788.146484 102.055321 74926.765625 109.442909 5067.052734 110.879471 5605.273926 116.070602 55925.035156 118.065193 27127.664062 119.068069 7941.178711 120.064308 8960.199219 130.97731 42629.820312 132.080765 103818.023438 133.084137 57854.914062 133.261276 4986.513672 144.080612 1333301.75 145.049622 19686.689453 145.084122 775477.5625 162.019318 29627.994141 162.054825 10349.141602 162.297379 5327.151855 174.090775 9443.987305 254.283783 484697.90625 255.287079 853059.9375 268.2995 33926.109375 280.299408 192020.171875 282.315063 644683.875 298.310486 82599.023438 308.294128 75034.140625 326.304626 1026191.4375 340.321289 56672.359375 344.315216 133130.4375 368.314423 19178.662109 384.255402 9301.246094 386.076996 7927.475098 386.164734 36928.84375 386.18927 27684.542969 386.269592 5305948.5 386.32193 498199.78125 386.367676 646335.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345640 PEPMASS=386.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Hexadecanal (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(25)26)19(2)27-20(3)24/h19,21,23H,4-18H2,1-3H3,(H,25,26)/t19-,21+/m1/s1 INCHIAUX=ISSSWJMBRFJYRS-CTNGQTDRSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345640 SCANS=2613 52.456841 17006.818359 56.0504 214488.1875 57.034359 22722.064453 57.07082 344593.15625 58.065922 53454.824219 69.070648 35980.488281 70.065857 280318.96875 71.082474 32096.253906 71.08625 490588.96875 72.08149 106929.109375 74.060593 74036.46875 78.683167 21463.302734 81.574867 33040.320312 83.08609 49015.65625 84.044907 53450.480469 84.081398 67700.171875 85.029266 22154.158203 85.101738 483075.625 88.076332 189345.53125 92.550888 109195.726562 97.101593 54137.402344 98.060387 131706.65625 102.055267 1209776.375 116.062622 41880.710938 116.070801 913713.0 118.065109 100986.179688 119.068413 37394.550781 120.065681 58002.753906 126.127441 28309.523438 132.080597 657611.625 133.075256 28649.351562 133.084274 348833.1875 144.080627 7235859.5 144.103531 42043.25 145.049713 449180.6875 145.084106 4502100.5 145.096252 41572.339844 240.268158 73878.203125 242.283829 41277.804688 252.271255 28422.513672 254.283768 2683219.25 255.287109 4969079.0 270.278351 51442.476562 272.380768 24373.888672 280.299347 3089831.25 282.315063 383218.21875 298.275452 57627.871094 298.309967 1497875.25 308.256836 36650.484375 308.294189 1274388.25 308.330627 48875.28125 326.225128 113848.164062 326.240204 84679.820312 326.304718 17414484.0 326.366943 96648.507812 326.385651 134236.03125 340.320435 1034768.25 344.315338 1812640.625 344.35791 59273.492188 368.31485 227350.765625 386.221344 64883.171875 386.269379 1287010.25 386.325043 9490010.0 386.362366 2334559.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345641 PEPMASS=386.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Hexadecanal (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C22H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(25)26)19(2)27-20(3)24/h19,21,23H,4-18H2,1-3H3,(H,25,26)/t19-,21+/m1/s1 INCHIAUX=ISSSWJMBRFJYRS-CTNGQTDRSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345641 SCANS=2614 55.755932 2809.880127 56.050362 30041.292969 57.068481 3524.023193 57.070801 37870.648438 58.066002 5576.362305 69.070633 3585.107422 70.065903 39759.640625 71.086304 54252.230469 72.081306 12710.609375 74.060692 11527.856445 81.57489 3866.656006 83.08596 7684.102539 84.044746 3020.280029 84.081284 5395.539062 85.02877 5117.152344 85.101707 51297.511719 88.076111 13377.125977 91.590981 2601.552002 92.549507 18104.310547 92.555923 6629.605957 98.060364 19024.285156 99.117813 3447.641357 102.055313 135711.921875 104.333389 2864.466064 104.352699 3369.937256 110.797508 2767.079834 112.112411 7120.978027 116.070824 93537.984375 117.070007 3492.231445 118.065086 12815.837891 119.068207 3698.285156 120.06572 7426.296387 126.127518 6106.417969 130.086441 3263.141602 132.080612 61335.171875 133.084106 30208.494141 144.056976 4964.806641 144.080643 696902.3125 145.049561 41989.800781 145.084122 413736.90625 240.267868 6395.510254 254.283798 224322.0 255.287125 420770.59375 255.315018 7249.168457 270.279388 3866.925293 280.266937 6044.067383 280.299408 354265.03125 282.315247 30891.185547 298.27533 5625.84375 298.309937 160852.21875 300.288391 3252.75293 308.265808 2354.901611 308.293976 132677.984375 324.287506 3955.698975 326.202087 4197.692871 326.225372 10510.454102 326.304718 1601996.0 340.320435 87180.234375 344.271759 3953.461182 344.315216 172612.71875 368.315186 23601.013672 386.271576 29569.138672 386.325531 825073.375 386.362579 197032.125 407.402313 3278.709229 END IONS BEGIN IONS TITLE=CCMSLIB00016345642 PEPMASS=444.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C24H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-21(24(29)30)18-20-31-23(28)17-16-22(26)27/h21,25H,2-20H2,1H3,(H,26,27)(H,29,30)/t21-/m0/s1 INCHIAUX=MVSLQGFONPWLCO-NRFANRHFSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345642 SCANS=2615 56.050072 65583.9375 57.0709 71851.40625 60.045021 29365.560547 60.815079 11541.663086 60.820629 12925.573242 61.50885 13209.511719 63.213741 14056.683594 68.117249 14017.917969 70.065903 442412.4375 71.086319 99408.742188 72.375107 12427.270508 73.028847 27197.386719 74.023903 66437.867188 74.060799 296477.4375 84.044617 56690.6875 85.028641 12787.488281 85.10186 113683.570312 88.039886 216534.46875 88.075974 15788.088867 92.55175 71398.570312 95.236816 14067.178711 101.023628 173294.34375 102.055321 1001294.125 102.062271 29873.871094 103.038757 51297.769531 109.547989 14636.055664 111.080399 21582.728516 120.065514 121930.351562 126.055161 15689.205078 164.007385 16122.427734 185.959625 16907.5 203.05484 94866.851562 220.081924 29482.716797 254.284073 44660.113281 268.300049 28275.421875 280.299469 5342386.0 280.362823 39994.238281 298.275696 145525.515625 298.309814 2342015.75 308.293671 25341.673828 326.225342 41926.777344 326.304871 6984366.0 341.516632 16110.188477 344.315338 2565951.75 398.326111 29209.822266 426.319153 32060.507812 441.398987 15878.577148 444.203461 75657.5 444.232239 65414.972656 444.331329 12426889.0 444.458893 86969.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016345643 PEPMASS=346.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C24H43N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-25-23-21-24-19-16-15-17-20-24/h15-17,19-20,25H,2-14,18,21-23H2,1H3 INCHIAUX=WLKYNKGJZXRQCW-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345643 SCANS=2616 50.01162 289856.09375 51.02393 332314.8125 57.070839 644082.8125 62.125839 312691.0 63.308029 455018.25 71.086319 1015396.25 77.039543 464181.4375 79.054703 1103734.75 83.266983 377376.90625 85.101578 844128.4375 86.584709 982452.625 92.551666 3061281.25 92.729309 363788.5625 95.049438 554536.5625 101.979553 382473.53125 103.054657 1570340.25 105.055649 1683239.75 105.070198 199067424.0 113.817688 387965.34375 119.085922 514720.40625 122.096313 3061378.75 158.866943 429330.0625 178.45372 385536.5 181.110764 340814.6875 206.773026 433218.15625 242.284073 538942.125 254.259262 249778.6875 254.284149 6773132.5 302.984833 440385.9375 346.182617 501314.90625 346.210175 786432.375 346.232635 1499453.375 346.258636 4666031.5 346.276337 4051416.5 346.346283 602159424.0 346.416565 2688788.5 346.434601 3899882.25 346.459595 1434350.375 346.48526 637693.9375 346.533722 464206.65625 349.517395 420198.09375 358.315826 373159.40625 366.527374 507984.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345644 PEPMASS=401.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C26H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-20-18-23-22-28-26-17-16-24(29)21-25(23)26/h16-17,21-22,27-29H,2-15,18-20H2,1H3 INCHIAUX=PDTRKFPAXOYKLS-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345644 SCANS=2617 52.13789 2021.720825 53.672871 2040.397339 58.064579 2314.446289 58.3591 2108.905029 58.85714 1806.658936 63.782921 2064.68042 92.552422 2759.209961 94.407181 2423.600342 101.486977 2260.206787 117.768532 2382.536621 118.049919 2809.052979 121.50502 2449.365479 121.690582 2216.940918 144.080612 2935.896973 149.567093 2277.26001 159.06633 2217.516357 160.074997 31387.013672 162.091217 5463.714844 174.091278 24660.785156 240.267929 8905.232422 242.01741 2500.386475 254.283493 8667.041016 280.300018 6836.492676 383.339996 6420.655273 401.290466 5783.460938 401.348785 24084.615234 401.391724 10685.723633 END IONS BEGIN IONS TITLE=CCMSLIB00016345645 PEPMASS=350.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-23(20,21)22/h19H,2-18H2,1H3,(H,20,21,22) INCHIAUX=ATLOXWVWLHOTBP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345645 SCANS=2618 57.07058 10064.621094 58.06601 20875.150391 67.320763 1921.638306 70.995613 2185.210693 71.08651 11646.213867 81.071449 2134.37793 83.056213 4515.012207 83.060944 74920.882812 85.10144 7005.139648 86.000366 2497.632324 87.566727 4824.439941 89.060143 4029.11084 92.55278 2557.662598 95.06086 24005.40625 121.064873 4546.325684 122.027344 4970.5625 122.068024 4502.305176 126.022469 14287.501953 133.085373 2682.398926 140.037399 234546.21875 140.04866 5042.655762 141.542908 2503.275391 151.096451 19465.527344 169.652374 2704.419678 230.665833 2743.166992 254.283997 32085.216797 256.299927 7437.647949 268.29953 63546.613281 268.328217 2929.289551 303.12088 2591.391113 315.899536 2822.977539 322.320587 34269.484375 348.337952 4716.625977 350.271851 1053301.875 350.351624 497409.875 361.957642 2444.571533 END IONS BEGIN IONS TITLE=CCMSLIB00016345646 PEPMASS=350.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-23(20,21)22/h19H,2-18H2,1H3,(H,20,21,22) INCHIAUX=ATLOXWVWLHOTBP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:2791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345646 SCANS=2619 50.033779 1693.956909 50.733372 1794.51062 54.227749 1885.613892 56.046959 2279.780518 58.065948 2477.80249 58.997311 2301.010254 61.986992 2061.343994 72.995819 2061.992676 83.060966 14331.422852 89.922867 2516.889893 90.934486 2334.512207 90.976952 3350.430664 92.551201 12943.101562 95.06105 2858.536865 109.026192 2606.485596 110.689507 2322.271729 121.064194 2407.761963 126.021843 7329.766113 140.02742 4334.548828 140.037384 48991.046875 180.292603 2370.81958 199.919769 2712.979248 254.284073 8370.438477 256.301514 4744.161133 264.174194 2686.716309 268.299255 27080.802734 290.548157 2725.939209 322.321014 10325.930664 350.27179 389949.25 350.351685 245586.4375 353.447662 2749.071533 END IONS BEGIN IONS TITLE=CCMSLIB00016345647 PEPMASS=350.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Hexadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-23(20,21)22/h19H,2-18H2,1H3,(H,20,21,22) INCHIAUX=ATLOXWVWLHOTBP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345647 SCANS=2620 50.282711 3345.457031 57.070621 16385.433594 57.63089 4194.14502 58.065971 313580.78125 58.07021 7293.89502 64.112053 3764.140625 67.239967 3606.591064 71.086067 18217.951172 82.054352 4775.93457 83.056267 4981.182129 83.060951 63200.800781 85.10144 12662.989258 87.585892 14623.50293 87.590767 4898.994629 92.547531 7754.90918 92.553757 24841.1875 95.054901 7416.109375 95.060822 142712.984375 108.011337 18178.626953 121.064461 5992.90332 126.01268 11025.993164 126.022049 187351.4375 126.031174 11243.445312 126.102287 18973.347656 138.102173 4543.193848 140.037506 14841.118164 155.321381 5178.615234 174.269806 4125.479492 176.121262 4761.953613 233.280899 5547.725098 254.282837 10501.21875 256.299316 124752.9375 268.299255 1945431.625 268.358765 13984.782227 336.335175 12611.695312 348.336853 82679.476562 350.184723 11171.540039 350.236694 19073.705078 350.272522 756587.875 350.352173 8966157.0 350.421753 54010.164062 350.441284 55476.378906 350.468079 28086.826172 350.521667 5608.458496 350.539124 6681.684082 364.286926 18948.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016345648 PEPMASS=385.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-27-22-20-24-23-28-26-19-16-15-18-25(24)26/h15-16,18-19,23,27-28H,2-14,17,20-22H2,1H3 INCHIAUX=XFYYKGJUCOXEKP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345648 SCANS=2621 52.57193 31795.789062 55.336361 29294.587891 57.071098 36159.726562 63.569901 35000.449219 64.496452 30644.953125 65.394463 30128.054688 96.337311 39953.9375 97.101044 36689.527344 115.053917 36619.414062 117.070068 91117.109375 118.065453 405426.5625 125.242401 48484.148438 132.080704 2911891.25 143.072708 69887.40625 143.251419 41949.144531 144.057205 205032.53125 144.061951 213293.5625 144.080643 35289572.0 144.099487 194537.03125 144.104324 252549.5625 144.110901 87826.148438 145.064056 38808.757812 193.877945 35344.328125 213.554489 37961.242188 242.284637 113111.179688 254.229309 143105.0 254.283783 22659126.0 268.298523 117993.34375 319.344635 44000.390625 326.305603 114076.148438 368.288574 153839.875 385.356873 11544308.0 386.271393 63298.933594 386.322815 79133.289062 409.886658 39702.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016345649 PEPMASS=385.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-27-22-20-24-23-28-26-19-16-15-18-25(24)26/h15-16,18-19,23,27-28H,2-14,17,20-22H2,1H3 INCHIAUX=XFYYKGJUCOXEKP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345649 SCANS=2622 50.110329 2562.114258 55.383949 2310.581543 57.070759 2714.680176 57.739491 2455.016357 59.69516 2291.357178 66.838318 2738.171143 68.072708 2789.479248 72.08136 6252.114746 74.099823 3635.498047 74.531052 2744.55542 81.984657 2687.233887 84.081367 11561.810547 86.097107 4944.65625 92.550438 3585.561523 92.616081 2818.30835 97.076767 3071.341064 97.102409 3164.438965 99.189697 3060.514648 102.091621 8588.371094 106.970772 3034.144531 111.987953 2887.3125 114.102783 68391.070312 117.069702 9496.803711 118.065392 36193.632812 128.118347 4679.584961 132.070541 7275.664062 132.080719 224668.28125 143.073013 5526.475098 143.129761 2991.418701 144.057007 18429.939453 144.061935 11572.989258 144.080643 2603072.5 144.099518 15504.246094 144.103821 15131.006836 144.112427 25077.892578 172.131516 3268.340088 174.09108 6101.990723 190.143631 10167.639648 240.268188 11274.842773 242.283813 9290.086914 254.283783 1618894.125 254.304565 22566.289062 254.339127 11205.428711 256.297485 3621.098145 268.29953 10400.314453 280.298553 4929.134766 282.315308 11567.300781 296.329895 5455.608398 308.294556 10478.554688 308.329681 3873.640869 326.303833 20316.347656 326.339844 88618.507812 340.354858 4508.668945 353.36319 14568.128906 367.341187 9486.552734 368.289246 13189.154297 368.3638 4842.369141 385.256622 8994.84375 385.269989 6032.313477 385.355316 945019.8125 386.267395 6949.41748 END IONS BEGIN IONS TITLE=CCMSLIB00016345650 PEPMASS=385.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-27-22-20-24-23-28-26-19-16-15-18-25(24)26/h15-16,18-19,23,27-28H,2-14,17,20-22H2,1H3 INCHIAUX=XFYYKGJUCOXEKP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345650 SCANS=2623 72.081398 3699.911133 85.385223 2417.492188 92.549843 13390.413086 92.983437 2376.523926 96.696358 2265.158936 105.070312 5132.413574 106.163223 2689.050537 117.070084 3006.323486 118.065224 17900.138672 132.070801 3994.051025 132.080719 88098.023438 132.08873 1988.543701 144.056976 8151.921387 144.080627 1130746.75 144.103882 8403.008789 213.160065 3079.734131 213.49205 2551.851318 214.367615 2565.029785 242.28302 4132.124512 254.283768 731851.9375 282.314758 3627.228516 296.332245 3217.364746 340.320312 6032.39209 341.314514 2854.141113 368.289551 3401.604004 385.356415 384934.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016345651 PEPMASS=385.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C26H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-27-22-20-24-23-28-26-19-16-15-18-25(24)26/h15-16,18-19,23,27-28H,2-14,17,20-22H2,1H3 INCHIAUX=XFYYKGJUCOXEKP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:4839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345651 SCANS=2624 51.11636 1794.640747 52.351719 1905.598755 53.871231 1768.633301 60.99538 2001.230835 72.31736 2026.113037 92.551193 11157.488281 96.386673 2214.421631 115.032692 13232.782227 116.991943 2155.856689 118.065399 3954.629883 126.799606 2267.296875 130.065033 2473.680176 132.080612 35332.941406 141.418472 2689.160889 144.080658 405867.3125 160.383438 2270.29834 161.037369 9716.914062 254.283768 274995.03125 339.344574 9607.908203 368.292603 9573.078125 385.287964 134173.90625 385.356262 182711.0625 386.269531 7104.768555 END IONS BEGIN IONS TITLE=CCMSLIB00016345652 PEPMASS=362.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Hexadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-25-22-20-23-16-18-24(26)19-17-23/h16-19,25-26H,2-15,20-22H2,1H3 INCHIAUX=XNLCHWQBNVAUIU-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345652 SCANS=2625 50.937271 22314.292969 57.070721 97728.132812 71.086403 147690.75 72.526398 24532.873047 72.8862 26561.509766 77.039398 34737.851562 85.101761 113883.757812 90.037987 29015.78125 90.583473 70164.601562 91.054611 188669.4375 92.033577 30382.628906 92.550743 268371.1875 93.070343 784187.125 95.049507 105534.773438 103.054482 341257.125 103.699577 26718.607422 120.351624 28812.675781 121.030838 41354.644531 121.046547 233789.421875 121.064903 33106446.0 121.083221 184575.109375 121.093246 39219.515625 121.103661 47206.074219 130.872345 30576.220703 135.043564 35486.695312 147.451797 32009.564453 150.478424 25708.300781 234.194946 28716.539062 242.283752 4308475.0 254.284119 40387.410156 280.298248 50071.445312 313.378143 33009.5 316.28418 484313.5625 344.329956 111870.546875 362.24585 186916.0625 362.301025 1082824.25 362.340881 32448548.0 362.416229 185830.171875 362.434937 230885.125 362.461884 69084.5 362.541382 39291.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016345653 PEPMASS=362.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Hexadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-25-22-20-23-16-18-24(26)19-17-23/h16-19,25-26H,2-15,20-22H2,1H3 INCHIAUX=XNLCHWQBNVAUIU-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345653 SCANS=2626 56.502941 2471.80957 57.070709 5302.77002 57.219028 2297.932617 69.045677 2411.960205 70.879959 2591.01123 71.086273 8031.749023 74.774727 2571.893066 77.039307 4874.710938 85.101646 9996.655273 90.583488 4652.04248 91.05484 16944.689453 92.550491 6213.237305 93.070297 60039.613281 95.049492 10247.99707 96.10778 3052.658691 103.054497 26698.607422 105.070091 6642.359375 107.049301 5941.76416 118.758057 3172.629639 121.046593 16205.854492 121.050819 12796.729492 121.064873 2555940.75 121.083199 16245.548828 135.043854 21864.365234 144.080429 16236.857422 217.306641 3502.837402 228.268448 10448.249023 242.257721 4607.063965 242.264481 5160.990723 242.283691 338320.0625 254.285233 6371.27832 295.566528 2911.261719 316.301605 22807.839844 344.329895 6640.463867 362.169922 10496.958008 362.245789 15158.694336 362.306519 80266.078125 362.340851 2303059.0 362.434784 16344.134766 376.612488 3186.80542 END IONS BEGIN IONS TITLE=CCMSLIB00016345654 PEPMASS=362.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Hexadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C24H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-25-22-20-23-16-18-24(26)19-17-23/h16-19,25-26H,2-15,20-22H2,1H3 INCHIAUX=XNLCHWQBNVAUIU-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch2_P2_C2.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345654 SCANS=2627 64.53196 2293.184814 68.99556 2262.259766 71.086143 3603.24292 73.043121 2328.96167 80.611069 2146.018311 85.101402 2683.755615 91.05481 7209.905762 92.033157 2348.382324 92.550407 5335.934082 93.070221 19254.378906 103.054657 7099.026367 105.069992 17282.519531 106.073463 3534.119385 109.076424 4240.44873 121.06488 794866.125 122.096687 21163.734375 135.043976 5189.750488 215.862701 2908.110107 217.467194 2593.537354 228.270294 2630.740723 240.143127 10830.863281 241.146149 15692.547852 242.283813 97273.984375 316.282959 23546.246094 362.297363 46442.648438 362.340515 760284.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345655 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-12(15(18)19)17-11-5-6-13-7-9-14(10-8-13)16(2,3)4/h7-10,12,17H,5-6,11H2,1-4H3,(H,18,19) INCHIAUX=CTVMGDMRCXDBAV-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345655 SCANS=2628 55.898998 90200.953125 57.068119 156369.421875 57.07077 2180437.0 57.07349 145158.3125 58.066002 7327818.0 58.06892 243100.4375 66.047478 284817.40625 70.860107 98044.023438 74.757339 98641.742188 84.042877 126852.226562 90.055489 303453.4375 91.055054 382243.03125 91.596046 98764.03125 92.52729 100722.0625 92.553139 352191.03125 105.069977 147014.859375 117.070152 184913.25 119.085533 589125.125 123.544708 108605.007812 126.990723 114267.328125 132.093643 210300.984375 135.154388 120748.015625 147.116684 11989207.0 147.133652 151686.25 162.127579 4727480.0 175.148132 2373970.0 208.112015 111449.195312 208.13298 9831459.0 218.146698 282821.21875 218.190125 38236508.0 231.10701 123544.4375 243.012604 108736.773438 258.555359 110039.992188 264.120056 307548.375 264.137299 910140.4375 264.149078 924407.6875 264.195496 139588208.0 264.242584 715286.875 264.254242 1071332.375 264.270233 293065.78125 264.322205 175034.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016345656 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-12(15(18)19)17-11-5-6-13-7-9-14(10-8-13)16(2,3)4/h7-10,12,17H,5-6,11H2,1-4H3,(H,18,19) INCHIAUX=CTVMGDMRCXDBAV-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345656 SCANS=2629 57.07074 7074065.5 58.06599 27094006.0 58.069 812537.75 66.047684 942163.8125 66.050613 462717.6875 73.232689 443849.8125 88.821167 373745.375 90.055153 1213184.875 90.205238 378150.125 91.054916 1350095.375 92.549919 1517313.0 105.070129 1176283.25 117.070068 785229.6875 119.085442 2036889.125 132.093307 971207.4375 147.116684 41031088.0 162.127487 16020519.0 175.148056 8341165.5 208.132965 33818148.0 210.518967 524519.0 218.146332 876512.0625 218.190109 132433136.0 228.663879 499482.75 263.805786 504318.34375 264.120087 1193952.5 264.136902 3749406.25 264.148346 2326148.25 264.195465 522080096.0 264.242126 3501983.25 264.253845 4211596.0 264.270447 1067236.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345657 PEPMASS=349.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(=N)NCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C19H32N4O2/c1-19(2,3)15-10-8-14(9-11-15)6-4-12-22-18(21)23-13-5-7-16(20)17(24)25/h8-11,16H,4-7,12-13,20H2,1-3H3,(H,24,25)(H3,21,22,23) INCHIAUX=KXMXHTFQECTZJL-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345657 SCANS=2630 57.070889 805097.1875 60.053421 516475.15625 60.056469 16003501.0 66.829048 292286.84375 70.061974 756233.9375 70.06588 19359670.0 72.077766 330701.125 72.081467 4666381.0 72.489189 316659.21875 72.551529 456933.875 73.705513 352802.90625 84.076218 398735.40625 84.081352 10832713.0 87.313049 713209.1875 92.552628 1102535.375 97.076408 3889109.25 98.060341 1977428.25 109.076813 304522.0 112.075653 561665.125 112.087189 27925132.0 112.093407 376578.5625 113.071243 3324165.5 114.102814 40258464.0 114.108917 736432.8125 116.070793 9959000.0 128.070618 545411.1875 130.097488 24709496.0 136.112061 431836.59375 140.081589 1686134.125 141.06575 385733.0625 147.11676 7555764.5 158.092255 56855580.0 175.147873 1341643.625 188.142944 1677314.375 190.158737 2019184.875 192.174667 7907234.0 211.719711 383363.625 234.14856 4479795.5 244.205673 45477372.0 246.221283 93443456.0 262.6091 339264.625 271.21756 549620.0625 272.200317 781365.8125 286.227356 819568.9375 288.242157 2390269.25 289.226898 7433891.5 290.124634 514873.21875 290.144318 1316015.125 290.210968 191603280.0 290.278992 1431270.75 303.253723 6424997.5 303.284393 481980.875 305.269745 4820669.5 307.238037 393732.6875 331.248779 8911398.0 332.232758 7454763.0 349.069397 459155.15625 349.169769 1905754.5 349.190369 1602740.5 349.259216 319410944.0 349.34906 2097549.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345658 PEPMASS=349.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C19H32N4O2/c1-19(2,3)15-10-8-14(9-11-15)6-4-12-22-16(17(24)25)7-5-13-23-18(20)21/h8-11,16,22H,4-7,12-13H2,1-3H3,(H,24,25)(H4,20,21,23) INCHIAUX=IXMXACIMOUGEDG-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345658 SCANS=2631 57.070889 805097.1875 60.053421 516475.15625 60.056469 16003501.0 66.829048 292286.84375 70.061974 756233.9375 70.06588 19359670.0 72.077766 330701.125 72.081467 4666381.0 72.489189 316659.21875 72.551529 456933.875 73.705513 352802.90625 84.076218 398735.40625 84.081352 10832713.0 87.313049 713209.1875 92.552628 1102535.375 97.076408 3889109.25 98.060341 1977428.25 109.076813 304522.0 112.075653 561665.125 112.087189 27925132.0 112.093407 376578.5625 113.071243 3324165.5 114.102814 40258464.0 114.108917 736432.8125 116.070793 9959000.0 128.070618 545411.1875 130.097488 24709496.0 136.112061 431836.59375 140.081589 1686134.125 141.06575 385733.0625 147.11676 7555764.5 158.092255 56855580.0 175.147873 1341643.625 188.142944 1677314.375 190.158737 2019184.875 192.174667 7907234.0 211.719711 383363.625 234.14856 4479795.5 244.205673 45477372.0 246.221283 93443456.0 262.6091 339264.625 271.21756 549620.0625 272.200317 781365.8125 286.227356 819568.9375 288.242157 2390269.25 289.226898 7433891.5 290.124634 514873.21875 290.144318 1316015.125 290.210968 191603280.0 290.278992 1431270.75 303.253723 6424997.5 303.284393 481980.875 305.269745 4820669.5 307.238037 393732.6875 331.248779 8911398.0 332.232758 7454763.0 349.069397 459155.15625 349.169769 1905754.5 349.190369 1602740.5 349.259216 319410944.0 349.34906 2097549.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345659 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-17(2,3)13-8-6-12(7-9-13)5-4-10-19-14(16(21)22)11-15(18)20/h6-9,14,19H,4-5,10-11H2,1-3H3,(H2,18,20)(H,21,22) INCHIAUX=FTKJBUHERAIQMI-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345659 SCANS=2632 53.70747 25702.556641 57.07095 127132.414062 59.891621 30412.859375 60.045219 1365707.625 60.04826 63027.074219 62.162788 32817.113281 66.594559 36199.8125 67.612411 29380.300781 76.799156 69195.164062 81.113586 30622.201172 84.045013 271310.625 88.039841 17583916.0 92.549423 94614.398438 100.107437 25209.863281 100.112457 1009954.9375 101.071281 1773937.875 101.115723 500839.0625 102.055153 70528.734375 117.069687 34885.257812 123.791008 32679.113281 129.794342 35975.328125 147.116669 432343.4375 148.120026 153938.59375 161.132111 117242.867188 175.147644 129051.320312 176.150909 38641.714844 177.128006 40553.824219 181.349533 37515.394531 188.106735 89217.132812 192.101547 803213.6875 192.175186 38856.507812 202.158493 492692.34375 205.177444 98065.28125 206.117035 136121.328125 211.275909 39973.105469 234.112 354453.40625 244.168701 253762.0625 248.136932 69376.53125 248.164124 3035810.5 248.183701 45241.460938 248.190857 88077.484375 251.13858 80938.84375 251.183014 111549.367188 260.236725 345193.9375 261.166992 64192.335938 261.196503 3049144.25 261.239899 4747968.0 261.263916 73881.367188 262.178925 115519.882812 290.174316 283147.03125 307.200226 29510672.0 307.243835 8129772.5 307.275665 369253.09375 307.29715 73890.09375 307.316864 127680.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016345660 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-17(2,3)13-8-6-12(7-9-13)5-4-10-19-14(16(21)22)11-15(18)20/h6-9,14,19H,4-5,10-11H2,1-3H3,(H2,18,20)(H,21,22) INCHIAUX=FTKJBUHERAIQMI-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345660 SCANS=2633 57.07103 47300.785156 60.042358 34323.59375 60.045261 661145.5 60.191502 17472.949219 76.798943 37158.832031 84.04509 154437.875 88.025551 31619.5625 88.039871 9814646.0 88.050873 55321.125 92.550552 35947.300781 100.112343 28767.8125 101.07135 859143.0 101.078018 51091.886719 102.05513 28909.103516 109.017014 21220.648438 109.343964 21697.666016 117.070473 23227.978516 146.096298 30298.648438 147.116699 203292.484375 161.132431 37990.710938 175.148315 70433.578125 188.107056 36062.34375 192.101746 489431.0625 192.174362 37455.640625 202.15918 279324.46875 206.117172 116238.585938 234.112518 227416.359375 244.1689 163133.96875 248.137756 51713.425781 248.164139 1777986.625 248.190933 44108.675781 251.139053 63607.515625 261.195923 1670801.625 261.236908 213834.84375 262.179321 56584.429688 290.173798 144881.265625 307.127533 96377.242188 307.201233 18244382.0 307.231934 338455.5625 307.239594 391546.84375 307.257751 124622.632812 307.275726 117237.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016345661 PEPMASS=308.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H25NO4/c1-17(2,3)13-8-6-12(7-9-13)5-4-10-18-14(16(21)22)11-15(19)20/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,20)(H,21,22) INCHIAUX=AVOHLMOLONTTQZ-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345661 SCANS=2634 54.09782 271735.46875 57.070789 3471060.75 57.085171 284447.8125 60.045231 4039057.5 71.620842 340006.40625 77.045647 620704.125 84.044937 5635476.0 88.039886 77753832.0 89.043152 1794115.375 91.055168 687792.75 92.551292 1435935.875 99.143623 386589.40625 101.071541 918075.1875 102.055367 32879390.0 119.085716 1180775.0 121.988831 373414.125 123.015999 323194.0625 132.093277 637532.6875 134.045105 1312497.0 142.27951 449789.28125 147.107193 279153.1875 147.116699 25841458.0 161.133087 470987.25 173.13237 372099.59375 175.148117 5351567.5 188.106918 423995.25 192.101624 6221134.5 196.326935 436356.75 202.158997 1588891.125 206.117218 5049465.5 234.112701 726465.6875 244.168884 431780.75 248.16423 11433681.0 249.166855 1150387.25 252.122787 16888584.0 262.179474 20034882.0 308.111511 1453879.125 308.184662 233351728.0 308.259033 1598641.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345662 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C18H27NO4/c1-18(2,3)14-8-6-13(7-9-14)5-4-12-19-15(17(22)23)10-11-16(20)21/h6-9,15,19H,4-5,10-12H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=NMOOFDCDAGVLTR-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345662 SCANS=2635 56.183781 30702.755859 57.070839 480478.25 59.946949 29631.626953 62.27702 33029.550781 70.065689 63027.96875 73.93103 36758.621094 80.696243 34137.234375 84.044777 126215.46875 85.028732 155462.15625 85.667847 34079.949219 86.060577 48293.378906 87.044479 62773.929688 91.054787 439650.0 92.058296 117606.609375 92.547943 42236.011719 92.553162 114699.742188 98.060471 1983207.625 99.063873 336975.9375 102.055382 129166.328125 103.058289 42714.152344 112.051018 33208.230469 114.055237 50817.695312 115.087044 81428.632812 116.070847 2440571.25 116.088669 42856.746094 117.070267 64162.726562 119.085693 207576.09375 120.088837 62657.765625 130.049911 2524342.75 131.03392 65120.976562 131.044403 66187.703125 131.053329 946089.125 132.093842 42943.507812 136.111923 146408.359375 137.115845 47202.476562 142.04985 92540.523438 147.116699 1417954.875 148.120148 188884.5 159.343842 40790.882812 162.054779 36272.820312 169.059753 38636.71875 170.081329 341578.25 171.084396 101420.375 175.147964 309661.03125 176.15097 46964.554688 192.174835 355582.15625 193.177948 429401.0 193.713242 39219.574219 202.122803 192573.25 203.125443 156354.15625 220.133118 373458.28125 233.18512 39023.746094 248.127808 6838240.5 249.131165 10202416.0 259.188446 125713.445312 266.138489 713269.6875 275.212646 86883.828125 276.192535 3040074.25 304.190674 102618.945312 305.165131 26058.09375 305.193787 1918448.625 305.2229 37143.617188 312.323822 35858.601562 322.20163 15506032.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345663 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C18H27NO4/c1-18(2,3)14-8-6-13(7-9-14)5-4-12-19-15(17(22)23)10-11-16(20)21/h6-9,15,19H,4-5,10-12H2,1-3H3,(H,20,21)(H,22,23) INCHIAUX=NMOOFDCDAGVLTR-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345663 SCANS=2636 57.068062 193998.21875 57.07082 4177081.25 57.073551 240879.84375 57.74934 137153.671875 58.074181 413676.53125 62.281761 150136.171875 63.962292 139315.578125 64.196892 137911.265625 70.065964 530209.75 71.690361 150261.375 80.549118 338294.3125 80.553551 169525.0625 84.04512 1507514.875 85.028969 1275850.625 86.06076 381839.28125 87.044731 662344.3125 91.054764 3278639.25 91.059914 192789.359375 92.057983 902047.75 92.551201 720320.8125 98.055397 273705.34375 98.060471 16861412.0 99.057518 228249.6875 99.063713 2628250.25 102.05545 688886.375 105.070183 404318.0 114.055351 529775.5 115.086807 509328.59375 115.34726 147459.625 116.070847 24294154.0 116.088852 225971.046875 117.070152 585957.875 118.073471 197131.53125 119.085609 1474876.5 120.08876 375985.0 130.049911 16749663.0 130.060364 160312.171875 131.033615 631313.3125 131.053558 5560018.0 132.093109 188152.359375 136.112045 1345569.625 142.050034 784643.75 144.064926 185151.46875 147.116714 13455984.0 147.189636 183338.859375 148.060226 309473.4375 148.120087 1384297.25 151.123749 175830.09375 170.080948 2587380.0 171.084579 933903.125 174.136429 366177.84375 175.148117 2459828.25 176.150955 332571.5625 192.174622 3583364.25 193.178116 2893815.75 202.122635 2206689.75 203.125854 1175143.25 220.133301 3484366.25 230.190948 204593.46875 231.192535 337807.1875 248.127853 53157656.0 248.150772 928738.75 248.166458 450070.9375 248.180054 566637.875 249.131165 62796104.0 249.154083 832769.875 253.145172 158379.9375 259.188507 998279.3125 266.111084 223816.5625 266.138458 5573529.0 275.208954 396290.6875 276.193481 31910110.0 277.19577 206251.875 304.188568 553442.5 305.193878 10743652.0 322.200104 155359232.0 322.298309 1143216.125 322.320618 407014.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345664 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-18(2,3)14-8-6-13(7-9-14)5-4-12-20-15(17(22)23)10-11-16(19)21/h6-9,15,20H,4-5,10-12H2,1-3H3,(H2,19,21)(H,22,23) INCHIAUX=NYZZQBDYWNWWJX-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345664 SCANS=2637 57.068001 145009.328125 57.07077 2387863.75 62.030979 315120.40625 70.065781 318011.40625 80.30249 134333.296875 84.045052 1005175.625 84.081413 207682.671875 85.028976 817977.9375 85.0756 130516.632812 86.060677 333404.0 88.495132 146350.921875 91.054588 2900534.25 92.549522 374339.25 98.051117 196846.078125 98.060432 12489316.0 98.069763 199926.0625 102.055283 1011362.375 112.127609 119467.945312 114.055237 379414.375 115.08683 1260764.75 117.07048 474301.84375 119.085732 1012267.5 127.099342 117067.03125 130.04985 31430138.0 130.060196 327965.1875 136.111588 639991.25 142.049942 842294.875 147.116608 3333808.75 170.080933 2645614.75 173.132156 941202.6875 175.147903 763900.0 192.174637 5494205.5 202.122498 2314579.25 230.190048 319523.9375 233.019455 139231.5 248.058884 328552.65625 248.074432 757929.625 248.085693 502213.875 248.127731 116331640.0 248.181076 875961.625 248.210449 176684.640625 258.185211 1759871.375 275.180054 164804.984375 275.211334 11577098.0 276.195251 323600.96875 289.153656 198652.375 304.190369 16766824.0 304.221497 501117.25 321.138794 645562.9375 321.216766 98657632.0 321.276855 379680.9375 321.29538 717174.5625 332.888824 167523.484375 337.824921 152823.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016345665 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-18(2,3)14-8-6-13(7-9-14)5-4-12-20-15(17(22)23)10-11-16(19)21/h6-9,15,20H,4-5,10-12H2,1-3H3,(H2,19,21)(H,22,23) INCHIAUX=NYZZQBDYWNWWJX-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345665 SCANS=2638 53.842388 133042.59375 57.068081 279095.46875 57.070808 6948147.5 62.030891 825363.5 62.033791 318320.25 70.065857 915366.375 73.201424 155358.09375 78.88858 165906.703125 80.302727 613547.4375 84.044937 3701290.5 85.029022 1856312.125 86.060722 1171090.25 91.049263 385024.125 91.054604 9326283.0 92.552612 730180.6875 94.607193 164215.65625 98.060463 40167884.0 102.055321 3091413.25 105.070511 342879.90625 112.039543 455794.5 112.445419 212238.75 113.023453 171725.203125 114.05513 704361.875 115.086823 4125285.0 116.070892 461703.65625 117.070129 1866463.25 119.085648 3012732.25 130.029846 684099.375 130.049896 91268664.0 136.111847 2123027.5 142.050049 2000531.625 142.08519 310628.78125 144.066208 292784.15625 147.106949 153217.125 147.116638 10720652.0 170.081009 8831075.0 173.132065 1916641.5 175.147675 2189706.25 192.161362 344524.25 192.174652 16212993.0 202.103302 231055.96875 202.109039 132746.53125 202.122391 7870174.0 220.133896 558588.25 230.190201 1413422.25 246.237366 224824.75 246.262543 275917.46875 248.043884 441603.75 248.074524 2411490.0 248.086792 1921122.875 248.127838 341147872.0 248.181412 1945469.75 248.197235 859872.6875 248.22641 332018.0625 250.01651 275447.3125 258.184723 5707063.0 265.151978 243489.546875 268.3396 240733.640625 275.188324 704550.9375 275.211456 36536576.0 276.195435 568604.25 304.190338 46370984.0 321.116364 542636.875 321.138306 1893149.625 321.154297 1548082.75 321.216888 255805232.0 321.27951 1456245.25 321.295349 1657556.625 321.317749 657986.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345666 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCC(=O)O)cc1 INCHI=InChI=1S/C15H23NO2/c1-15(2,3)13-8-6-12(7-9-13)5-4-10-16-11-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18) INCHIAUX=NIWHVVJWFAOQCM-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345666 SCANS=2639 56.284481 2979.598389 57.068069 8287.829102 57.070728 109771.671875 62.544182 4483.202148 64.519577 3429.841797 67.473396 3274.694336 76.039871 6575.447754 91.054581 25185.830078 92.551788 16016.428711 105.070091 9674.953125 117.070259 6103.861328 119.085541 22178.279297 132.093414 5706.086914 147.116699 411220.34375 148.11203 72315.242188 161.132629 5406.60791 173.207413 3716.03418 175.148041 92366.3125 181.799561 3881.062744 194.117432 656412.3125 202.1129 4134.350586 204.156784 7008.897949 204.174789 84976.953125 234.016876 3950.428467 250.125793 19455.863281 250.137909 16017.112305 250.179794 3228201.25 250.209213 18207.175781 250.222031 27778.609375 250.235184 17099.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345667 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCC(=O)O)cc1 INCHI=InChI=1S/C15H23NO2/c1-15(2,3)13-8-6-12(7-9-13)5-4-10-16-11-14(17)18/h6-9,16H,4-5,10-11H2,1-3H3,(H,17,18) INCHIAUX=NIWHVVJWFAOQCM-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345667 SCANS=2640 57.070721 254011.53125 60.955761 5713.654297 62.54398 15752.745117 74.844521 6219.532715 76.039963 23660.289062 82.893806 6645.752441 91.054688 63044.898438 92.548363 13223.335938 92.554321 14414.332031 99.964508 7932.342773 105.070068 20813.164062 117.069878 16863.123047 119.085419 64459.113281 132.093704 21402.941406 147.116669 1016036.625 148.111984 160376.5625 161.132278 21380.972656 173.623474 6302.200684 174.604599 7055.677734 175.148102 187620.609375 194.117401 1572082.875 204.174591 191594.296875 250.125381 48889.367188 250.137787 26405.337891 250.179764 7617333.5 250.233871 47901.226562 250.263474 10944.956055 END IONS BEGIN IONS TITLE=CCMSLIB00016345668 PEPMASS=349.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C20H32N2O3/c1-14(2)18(19(24)25)22-17(23)13-21-12-6-7-15-8-10-16(11-9-15)20(3,4)5/h8-11,14,18,21H,6-7,12-13H2,1-5H3,(H,22,23)(H,24,25)/t18-/m0/s1 INCHIAUX=QDLSZFAQCMDLQY-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345668 SCANS=2641 53.778999 2461.74292 58.065842 2369.58667 59.070221 1908.507202 64.320534 2120.679688 65.706718 2305.034424 87.310966 6024.24707 92.548393 5727.151855 92.554764 10484.801758 112.112213 3624.208984 118.086197 6950.287598 128.081924 6704.169434 129.101044 2528.058838 130.065414 6276.904785 130.086182 2741.489258 131.085648 2901.758545 134.852798 2413.367676 144.080368 6985.38916 147.116959 7270.255371 148.111923 10679.191406 158.060547 12556.608398 158.072403 2184.760498 158.117554 5022.303223 160.075363 2793.254639 161.132874 12461.361328 171.091339 18771.582031 175.148239 3951.42627 189.10231 14775.198242 192.174789 8144.483887 204.174469 299594.21875 218.190109 9150.000977 224.729767 2458.930176 244.205719 6034.011719 245.20752 2643.203613 290.179047 3529.804932 290.210938 56299.625 291.214417 13325.245117 293.184937 4251.105957 303.242676 25180.226562 304.226898 4168.211426 331.216095 107767.320312 349.248291 1384088.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345669 PEPMASS=330.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C19H27N3O2/c1-19(2,3)15-8-6-14(7-9-15)5-4-10-21-17(18(23)24)11-16-12-20-13-22-16/h6-9,12-13,17,21H,4-5,10-11H2,1-3H3,(H,20,22)(H,23,24) INCHIAUX=LEBLVQNGIICABL-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345669 SCANS=2642 54.03484 280082.4375 57.071419 245170.453125 64.754288 234900.640625 71.05204 509668.4375 81.112923 222102.78125 82.053833 546634.125 82.552521 765481.5 83.060997 35111200.0 88.039886 824740.5 89.791313 225610.65625 90.25882 232463.421875 91.262993 243812.953125 92.551979 1160601.875 95.054741 552305.5625 95.060852 11408544.0 97.076469 337403.1875 107.060631 1214829.625 109.064148 910102.375 110.071243 1674086.625 111.055611 619276.4375 117.070343 316210.3125 123.055367 354403.8125 124.062851 373992.84375 124.068451 813400.0 124.087044 123373616.0 136.112167 718420.625 139.050064 783233.9375 147.116638 6732271.0 152.081818 865510.625 161.132599 481729.875 173.133392 559115.6875 175.147705 580168.0625 192.174164 2716116.5 202.157532 343159.875 204.174637 598114.1875 211.123077 548554.875 228.14888 1558302.25 241.169235 1141578.375 267.184448 404413.78125 284.146118 1843363.875 284.159637 1092020.5 284.211731 259612016.0 284.263824 1742583.625 284.276764 1850925.875 284.29541 618377.0625 286.227325 37893404.0 312.172333 267208.71875 312.206238 1805778.375 330.217102 343442048.0 330.29895 2133458.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345670 PEPMASS=292.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@H]2CCSC2=O)cc1 INCHI=InChI=1S/C17H25NOS/c1-17(2,3)14-8-6-13(7-9-14)5-4-11-18-15-10-12-20-16(15)19/h6-9,15,18H,4-5,10-12H2,1-3H3/t15-/m0/s1 INCHIAUX=GMULQZLXRSTZCO-HNNXBMFYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:4621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345670 SCANS=2643 51.249439 1871.247314 52.461601 2196.72583 56.050381 13226.188477 57.07074 30550.230469 59.049911 2782.74707 61.011379 2424.907227 62.491268 2181.914795 69.788147 2360.031738 71.086189 5597.336426 71.359993 2480.587891 72.081619 7984.646973 73.055351 2218.076416 79.054657 3208.536621 85.101639 7902.212402 86.089233 3458.433105 86.096977 213750.421875 89.060272 10375.057617 90.037628 4929.281738 91.055138 2607.156738 92.551018 11791.976562 101.00602 7868.011719 104.053177 375239.5625 105.070374 3962.896729 107.070488 30579.431641 114.037712 20392.414062 117.070137 2802.001221 117.09095 4610.589355 118.032333 2969.242676 119.085678 4223.967773 121.065086 6858.858887 130.064896 3846.716553 132.081223 16591.544922 132.092392 2937.896484 133.084381 5960.04248 135.101395 4441.260742 146.060165 2748.664062 147.116653 138585.34375 160.075653 8262.652344 161.078796 5088.917969 175.061096 3811.48291 175.147827 31289.064453 177.07692 6850.319336 190.158966 21714.636719 208.115234 78574.15625 208.135117 2485.744141 221.378159 2492.486328 230.190079 6282.246582 232.205627 13675.703125 236.110123 39776.179688 236.163315 21846.779297 244.205582 2833.177246 246.221298 623194.5 264.177704 771509.6875 274.106659 3101.06665 274.159332 2422.684326 274.216034 2541.687744 275.257996 4487.852539 292.173401 630264.875 292.226074 953512.6875 292.253632 12804.084961 292.293732 6281.030762 END IONS BEGIN IONS TITLE=CCMSLIB00016345671 PEPMASS=292.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@H]2CCSC2=O)cc1 INCHI=InChI=1S/C17H25NOS/c1-17(2,3)14-8-6-13(7-9-14)5-4-11-18-15-10-12-20-16(15)19/h6-9,15,18H,4-5,10-12H2,1-3H3/t15-/m0/s1 INCHIAUX=GMULQZLXRSTZCO-HNNXBMFYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:4695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345671 SCANS=2644 57.070969 3156.622314 57.591919 2005.436401 68.752991 2051.309814 84.012604 2047.617065 86.096977 48372.777344 88.763893 2489.01001 92.552429 8434.735352 104.053177 23664.701172 113.964073 2950.200439 115.959732 6478.385254 121.064934 4676.645996 124.135117 2502.267822 132.080841 10106.523438 133.969833 34793.257812 147.11647 15873.899414 151.980667 3186.868896 156.986237 2451.345947 161.079224 4565.834473 161.818054 2486.4729 175.062088 2692.2854 175.148438 5832.471191 177.077499 3241.439453 208.115891 4412.352539 227.956573 11238.482422 236.110886 8415.047852 236.164856 6960.66748 245.968491 5847.225098 246.195068 4510.815918 246.221298 151187.75 250.972717 3959.866943 264.177765 145603.53125 280.881317 2391.656738 292.140839 12484.217773 292.173645 390410.03125 292.226227 761021.375 292.293732 3763.512451 END IONS BEGIN IONS TITLE=CCMSLIB00016345672 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-6-14(2)17(18(21)22)20-13-7-8-15-9-11-16(12-10-15)19(3,4)5/h9-12,14,17,20H,6-8,13H2,1-5H3,(H,21,22)/t14-,17-/m0/s1 INCHIAUX=HWTIAXKZKATBDK-YOEHRIQHSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345672 SCANS=2645 53.011318 454886.46875 55.378361 543576.125 57.070801 4119168.25 59.596371 478202.21875 62.23064 515209.84375 65.058113 1259194.0 70.171577 462891.3125 71.086212 495528.34375 76.559174 1384013.5 85.348557 500384.78125 86.097076 2745330.0 91.055107 921334.375 92.551903 4006847.25 100.112419 137443856.0 105.070091 887501.8125 119.085907 1862120.375 128.107101 1235774.125 132.093719 1235739.625 132.102692 815502.0 136.111572 1080406.25 147.116623 31286642.0 157.25882 608309.3125 175.147903 5939835.0 192.174484 1271192.0 204.174515 14513548.0 250.179657 8880233.0 251.505096 677833.75 260.179749 3090012.75 260.191162 2495352.5 260.236847 444350784.0 260.282623 2756365.5 260.293701 3493910.75 264.932037 633571.9375 306.242065 614617728.0 306.315002 4423060.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345673 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-6-14(2)17(18(21)22)20-13-7-8-15-9-11-16(12-10-15)19(3,4)5/h9-12,14,17,20H,6-8,13H2,1-5H3,(H,21,22)/t14-,17-/m0/s1 INCHIAUX=HWTIAXKZKATBDK-YOEHRIQHSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345673 SCANS=2646 51.24342 83825.320312 57.070839 723163.0 64.122993 104198.179688 65.058281 246666.90625 68.406631 100941.859375 70.457336 120335.65625 71.086189 290222.125 71.493538 127164.382812 76.558983 411453.65625 84.403709 108393.429688 86.097054 583118.875 91.055023 190213.703125 92.550751 793056.5625 100.11245 25879732.0 100.836243 118881.476562 116.552643 128810.84375 117.070534 148381.09375 119.085777 328640.5 128.107498 257678.296875 132.093948 320957.71875 136.112167 221781.53125 147.116669 6140106.0 175.147949 1172366.375 192.174515 343813.375 204.174606 2460589.25 250.179581 2330598.25 260.17981 724181.0 260.191528 561710.8125 260.236938 95899216.0 260.282928 468770.53125 260.294067 691524.9375 306.168182 898025.875 306.242188 155381856.0 306.31604 880562.125 321.242798 123165.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016345674 PEPMASS=321.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C19H32N2O2/c1-19(2,3)16-11-9-15(10-12-16)7-6-14-21-13-5-4-8-17(20)18(22)23/h9-12,17,21H,4-8,13-14,20H2,1-3H3,(H,22,23) INCHIAUX=ISHIAZYAKMFLFJ-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345674 SCANS=2647 50.241421 153300.765625 51.156601 162792.9375 51.59507 153705.15625 54.722019 135022.515625 56.05048 163227.484375 57.0709 500034.9375 67.410393 161810.09375 73.966782 166570.140625 76.055344 192600.703125 80.31205 309753.75 84.081383 35669896.0 86.096962 631409.1875 88.78656 159746.8125 89.699257 173346.3125 89.855377 156067.1875 91.055206 248571.0 92.553719 573336.0625 95.049767 210343.203125 98.060806 185182.9375 98.096832 5106963.5 112.075882 1117691.625 113.060066 205214.46875 116.106781 218811.4375 125.107483 187128.359375 130.05014 998332.5625 130.086273 23213824.0 136.111862 2473745.75 147.116623 4213954.0 175.147781 1432565.125 192.156616 228351.578125 192.174622 12683295.0 202.158691 428337.09375 225.424118 209140.015625 248.127808 2764470.75 248.163864 1121580.125 255.85524 164841.8125 258.221344 30210880.0 260.237183 717072.0 275.211487 174620.203125 275.248047 800506.5625 276.23175 5696089.5 285.232513 744905.4375 292.207458 189670.53125 303.207092 263636.21875 303.242737 9159125.0 303.278961 214645.375 304.154694 651521.625 304.167389 384109.71875 304.226654 85130600.0 307.108856 163178.53125 321.222443 2974399.25 321.253174 123737680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345675 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C19H32N2O2/c1-19(2,3)16-11-9-15(10-12-16)7-6-14-21-13-5-4-8-17(20)18(22)23/h9-12,17,21H,4-8,13-14,20H2,1-3H3,(H,22,23) INCHIAUX=ISHIAZYAKMFLFJ-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345675 SCANS=2648 52.00724 2465.18457 53.382179 2234.228516 63.719551 2234.040771 67.471977 2302.151123 85.071877 2099.434326 85.807426 4315.317383 87.425827 2304.713379 92.552002 11641.189453 108.515923 2421.407715 115.577423 2721.098145 119.131882 2794.81543 124.03701 15675.374023 128.143265 10048.037109 147.116394 2959.82373 152.031708 10218.542969 152.068024 156007.015625 174.619324 2583.458496 198.221512 33270.511719 202.161499 9415.444336 203.166122 12345.615234 214.156357 9991.37793 224.176132 2839.178711 280.202362 5336.55957 281.198273 10524.141602 297.229126 18410.253906 299.210602 4102.469727 315.29071 11709.314453 325.188324 327707.3125 325.223328 23637.560547 326.171661 121780.773438 326.208862 71896.890625 329.383026 2730.531494 343.198578 229175.46875 343.235046 2171640.25 343.284241 52641.433594 343.300323 32118.361328 343.324432 8361.286133 343.370209 4449.402832 END IONS BEGIN IONS TITLE=CCMSLIB00016345676 PEPMASS=321.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C19H32N2O2/c1-19(2,3)16-11-9-15(10-12-16)7-6-14-21-17(18(22)23)8-4-5-13-20/h9-12,17,21H,4-8,13-14,20H2,1-3H3,(H,22,23) INCHIAUX=VBTQPFHWUOTBPE-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345676 SCANS=2649 50.241421 153300.765625 51.156601 162792.9375 51.59507 153705.15625 54.722019 135022.515625 56.05048 163227.484375 57.0709 500034.9375 67.410393 161810.09375 73.966782 166570.140625 76.055344 192600.703125 80.31205 309753.75 84.081383 35669896.0 86.096962 631409.1875 88.78656 159746.8125 89.699257 173346.3125 89.855377 156067.1875 91.055206 248571.0 92.553719 573336.0625 95.049767 210343.203125 98.060806 185182.9375 98.096832 5106963.5 112.075882 1117691.625 113.060066 205214.46875 116.106781 218811.4375 125.107483 187128.359375 130.05014 998332.5625 130.086273 23213824.0 136.111862 2473745.75 147.116623 4213954.0 175.147781 1432565.125 192.156616 228351.578125 192.174622 12683295.0 202.158691 428337.09375 225.424118 209140.015625 248.127808 2764470.75 248.163864 1121580.125 255.85524 164841.8125 258.221344 30210880.0 260.237183 717072.0 275.211487 174620.203125 275.248047 800506.5625 276.23175 5696089.5 285.232513 744905.4375 292.207458 189670.53125 303.207092 263636.21875 303.242737 9159125.0 303.278961 214645.375 304.154694 651521.625 304.167389 384109.71875 304.226654 85130600.0 307.108856 163178.53125 321.222443 2974399.25 321.253174 123737680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345677 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C19H32N2O2/c1-19(2,3)16-11-9-15(10-12-16)7-6-14-21-17(18(22)23)8-4-5-13-20/h9-12,17,21H,4-8,13-14,20H2,1-3H3,(H,22,23) INCHIAUX=VBTQPFHWUOTBPE-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345677 SCANS=2650 52.00724 2465.18457 53.382179 2234.228516 63.719551 2234.040771 67.471977 2302.151123 85.071877 2099.434326 85.807426 4315.317383 87.425827 2304.713379 92.552002 11641.189453 108.515923 2421.407715 115.577423 2721.098145 119.131882 2794.81543 124.03701 15675.374023 128.143265 10048.037109 147.116394 2959.82373 152.031708 10218.542969 152.068024 156007.015625 174.619324 2583.458496 198.221512 33270.511719 202.161499 9415.444336 203.166122 12345.615234 214.156357 9991.37793 224.176132 2839.178711 280.202362 5336.55957 281.198273 10524.141602 297.229126 18410.253906 299.210602 4102.469727 315.29071 11709.314453 325.188324 327707.3125 325.223328 23637.560547 326.171661 121780.773438 326.208862 71896.890625 329.383026 2730.531494 343.198578 229175.46875 343.235046 2171640.25 343.284241 52641.433594 343.300323 32118.361328 343.324432 8361.286133 343.370209 4449.402832 END IONS BEGIN IONS TITLE=CCMSLIB00016345678 PEPMASS=324.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H29NO2S/c1-18(2,3)15-9-7-14(8-10-15)6-5-12-19-16(17(20)21)11-13-22-4/h7-10,16,19H,5-6,11-13H2,1-4H3,(H,20,21)/t16-/m0/s1 INCHIAUX=STJPASJFNHMRRL-INIZCTEOSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345678 SCANS=2651 50.220139 120394.875 50.467289 141138.765625 52.46582 118049.234375 56.050289 222288.390625 56.892559 135411.984375 57.07077 1330585.75 61.011372 1104385.125 69.547157 189801.796875 70.065826 2224491.5 73.011459 189298.21875 73.448822 143639.375 75.026863 143306.578125 78.051407 133919.796875 78.941994 144038.8125 79.031197 131667.578125 81.047783 407646.71875 85.028877 548141.1875 87.026756 2654477.5 88.040009 287991.75 89.042572 176980.734375 91.055122 258718.109375 92.551933 978487.125 102.055206 227854.21875 104.053169 5629477.5 105.000832 310293.75 105.037163 842789.0 114.037216 683200.625 117.069847 250498.375 118.068626 14130240.0 118.075233 269535.75 119.08567 403793.8125 123.165138 149608.046875 132.093307 267694.28125 133.031693 66572036.0 133.052597 507297.875 136.112122 370349.5 147.107147 169604.640625 147.116623 9808090.0 150.058212 335059.6875 173.132553 187689.078125 174.126953 1037676.0 175.147537 1617907.125 192.174423 2402631.75 194.575836 157301.734375 195.070435 165295.25 195.516541 164708.90625 201.225739 159508.3125 208.114914 637558.5625 215.252441 151520.171875 215.731705 148313.625 220.133087 1349242.375 222.130768 2265790.25 230.189957 12952182.0 230.213989 246480.09375 264.177612 7340548.0 268.135986 3980083.25 268.162781 304310.25 274.16037 337014.3125 276.164886 374812.8125 276.195526 9418517.0 278.193207 49470356.0 278.256073 319381.71875 292.172729 174334.40625 324.051727 242436.546875 324.118439 1354561.125 324.135193 875845.125 324.198547 213179856.0 324.261871 1493745.0 324.277863 1704069.625 324.30011 434974.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345679 PEPMASS=324.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H29NO2S/c1-18(2,3)15-9-7-14(8-10-15)6-5-12-19-16(17(20)21)11-13-22-4/h7-10,16,19H,5-6,11-13H2,1-4H3,(H,20,21)/t16-/m0/s1 INCHIAUX=STJPASJFNHMRRL-INIZCTEOSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345679 SCANS=2652 57.07077 4754207.0 58.894619 699802.1875 61.01152 5211417.0 70.065849 12819021.0 81.048187 1841644.75 85.028847 2853069.25 87.026848 13719092.0 88.039864 1340506.0 89.042267 1703511.875 92.548248 1578404.75 92.554543 2695965.75 97.141327 686887.375 99.922661 753063.1875 104.052887 1878817.875 105.000748 1625542.875 105.037064 3760533.5 105.070267 1137461.25 114.165123 743652.125 115.123207 751818.75 118.068626 60673636.0 119.086151 1865908.0 132.093796 1021130.3125 133.031693 296898560.0 136.111633 946511.125 147.116577 42054708.0 150.05835 1896460.75 152.865128 777122.0 156.683304 795262.1875 173.132599 828467.25 174.12738 4711881.5 175.147827 7071416.5 185.945648 920575.625 192.174561 10764765.0 192.190445 1079695.375 220.132965 6858923.0 222.130753 10274193.0 230.189941 59502856.0 268.136444 14690557.0 276.195465 42339776.0 278.193207 211227664.0 278.256317 1143231.375 324.118439 5659256.5 324.135498 2782617.25 324.198547 795906432.0 324.277588 5831630.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345680 PEPMASS=307.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Bourgeonal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCCN)C(=O)O)cc1 INCHI=InChI=1S/C18H30N2O2/c1-18(2,3)15-10-8-14(9-11-15)6-5-13-20-16(17(21)22)7-4-12-19/h8-11,16,20H,4-7,12-13,19H2,1-3H3,(H,21,22) INCHIAUX=BFRYLDWSRQTBRR-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345680 SCANS=2653 54.937099 68368.054688 57.070869 372472.75 59.64616 65127.9375 60.045261 192075.0 60.96106 68083.796875 64.836723 68250.1875 67.985519 74239.507812 68.634041 65959.921875 70.065857 6144643.5 70.896072 96715.867188 71.953003 62384.878906 72.081284 73420.710938 72.218903 65960.679688 76.808533 84541.5 84.076218 109497.796875 84.08136 2997145.75 84.085838 86145.015625 88.039833 1832529.75 91.055 106438.40625 92.548141 256182.984375 92.554771 284559.0 94.601967 74140.625 97.801277 76105.398438 100.112778 209305.125 101.07122 173898.140625 116.070793 8623213.0 116.093147 86296.203125 117.070374 111010.828125 124.62851 71702.25 128.150787 81473.234375 132.09404 129324.132812 136.111877 1704596.5 147.116608 2007450.125 175.148102 676426.5 181.529602 82021.375 188.14389 416003.03125 192.17453 14085715.0 233.16629 115667.328125 234.148407 1172512.375 244.205597 13549710.0 248.163971 306639.875 261.195831 274090.6875 261.240112 1219821.75 262.21637 109543.25 271.215637 137767.609375 289.226898 19351762.0 290.125793 136875.0 290.144104 266638.21875 290.210938 49573020.0 290.26239 254918.40625 290.278503 351538.75 307.164978 159799.578125 307.178589 114945.179688 307.201874 3158516.25 307.237213 29711060.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345681 PEPMASS=329.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCCN)C(=O)O)cc1 INCHI=InChI=1S/C18H30N2O2/c1-18(2,3)15-10-8-14(9-11-15)6-5-13-20-16(17(21)22)7-4-12-19/h8-11,16,20H,4-7,12-13,19H2,1-3H3,(H,21,22) INCHIAUX=BFRYLDWSRQTBRR-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345681 SCANS=2654 50.562099 2025.447266 50.871109 1859.364258 52.54052 1858.416626 56.758381 2160.680908 65.659653 1930.547607 80.215591 2841.07959 83.06086 5541.666016 92.55307 2997.382324 110.021408 4486.270508 110.547173 2870.837646 120.989616 4481.915039 124.087242 19919.916016 134.253235 2455.596436 138.016174 84360.070312 138.052444 317674.46875 138.061478 5333.904297 173.290131 2153.686768 198.221848 12331.925781 214.156357 12453.137695 214.176605 1955.640381 226.156357 92730.203125 226.176254 2034.654907 240.172302 23667.765625 244.166885 14829.572266 255.117508 3469.94458 266.184875 4887.938477 270.116577 2964.145996 270.146118 120143.921875 284.213409 45772.742188 285.192902 11299.321289 286.227203 8178.134277 311.208984 79557.585938 312.19281 186533.421875 329.106537 2371.158203 329.114014 3747.968262 329.182343 377932.28125 329.219513 822008.3125 330.168579 7340.727051 330.216949 59173.917969 349.099579 2989.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016345682 PEPMASS=307.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Bourgeonal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C18H30N2O2/c1-18(2,3)15-10-8-14(9-11-15)6-4-12-20-13-5-7-16(19)17(21)22/h8-11,16,20H,4-7,12-13,19H2,1-3H3,(H,21,22) INCHIAUX=CTTRKMZKCCSHNR-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345682 SCANS=2655 54.937099 68368.054688 57.070869 372472.75 59.64616 65127.9375 60.045261 192075.0 60.96106 68083.796875 64.836723 68250.1875 67.985519 74239.507812 68.634041 65959.921875 70.065857 6144643.5 70.896072 96715.867188 71.953003 62384.878906 72.081284 73420.710938 72.218903 65960.679688 76.808533 84541.5 84.076218 109497.796875 84.08136 2997145.75 84.085838 86145.015625 88.039833 1832529.75 91.055 106438.40625 92.548141 256182.984375 92.554771 284559.0 94.601967 74140.625 97.801277 76105.398438 100.112778 209305.125 101.07122 173898.140625 116.070793 8623213.0 116.093147 86296.203125 117.070374 111010.828125 124.62851 71702.25 128.150787 81473.234375 132.09404 129324.132812 136.111877 1704596.5 147.116608 2007450.125 175.148102 676426.5 181.529602 82021.375 188.14389 416003.03125 192.17453 14085715.0 233.16629 115667.328125 234.148407 1172512.375 244.205597 13549710.0 248.163971 306639.875 261.195831 274090.6875 261.240112 1219821.75 262.21637 109543.25 271.215637 137767.609375 289.226898 19351762.0 290.125793 136875.0 290.144104 266638.21875 290.210938 49573020.0 290.26239 254918.40625 290.278503 351538.75 307.164978 159799.578125 307.178589 114945.179688 307.201874 3158516.25 307.237213 29711060.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345683 PEPMASS=329.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C18H30N2O2/c1-18(2,3)15-10-8-14(9-11-15)6-4-12-20-13-5-7-16(19)17(21)22/h8-11,16,20H,4-7,12-13,19H2,1-3H3,(H,21,22) INCHIAUX=CTTRKMZKCCSHNR-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345683 SCANS=2656 50.562099 2025.447266 50.871109 1859.364258 52.54052 1858.416626 56.758381 2160.680908 65.659653 1930.547607 80.215591 2841.07959 83.06086 5541.666016 92.55307 2997.382324 110.021408 4486.270508 110.547173 2870.837646 120.989616 4481.915039 124.087242 19919.916016 134.253235 2455.596436 138.016174 84360.070312 138.052444 317674.46875 138.061478 5333.904297 173.290131 2153.686768 198.221848 12331.925781 214.156357 12453.137695 214.176605 1955.640381 226.156357 92730.203125 226.176254 2034.654907 240.172302 23667.765625 244.166885 14829.572266 255.117508 3469.94458 266.184875 4887.938477 270.116577 2964.145996 270.146118 120143.921875 284.213409 45772.742188 285.192902 11299.321289 286.227203 8178.134277 311.208984 79557.585938 312.19281 186533.421875 329.106537 2371.158203 329.114014 3747.968262 329.182343 377932.28125 329.219513 822008.3125 330.168579 7340.727051 330.216949 59173.917969 349.099579 2989.929932 END IONS BEGIN IONS TITLE=CCMSLIB00016345684 PEPMASS=340.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C22H29NO2/c1-22(2,3)19-13-11-17(12-14-19)10-7-15-23-20(21(24)25)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,20,23H,7,10,15-16H2,1-3H3,(H,24,25) INCHIAUX=PTICLWMMSGMFNY-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345684 SCANS=2657 50.754391 75333.164062 52.660191 82349.320312 57.070911 848290.4375 62.612289 89011.25 72.104156 123201.171875 80.662399 76406.820312 85.055283 209606.171875 87.663261 88679.851562 88.03978 891158.5 91.054947 128563.875 92.548561 199637.4375 92.55455 169154.578125 103.054604 657249.25 105.062927 213390.734375 105.070137 5575573.5 107.049454 417322.46875 109.333221 99450.21875 117.070183 600037.8125 119.085564 324474.375 120.080917 1500918.625 124.923218 88312.890625 131.049072 1535762.5 132.094315 135436.953125 133.929459 98359.273438 134.075089 312173.75 134.080292 148427.625 134.096344 43599092.0 136.111893 201982.125 147.116653 7179948.5 149.059494 328809.625 162.090973 755158.125 166.086334 414881.6875 175.147919 1587624.125 192.174973 829277.0 238.158768 2935441.25 276.195892 237494.6875 280.090973 117195.5625 284.164276 2931048.5 294.221161 40713136.0 294.289001 238127.59375 337.227386 117710.65625 339.837097 109532.304688 340.14032 755592.75 340.160034 503117.1875 340.226562 115076000.0 340.311493 755934.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345685 PEPMASS=340.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C22H29NO2/c1-22(2,3)19-13-11-17(12-14-19)10-7-15-23-20(21(24)25)16-18-8-5-4-6-9-18/h4-6,8-9,11-14,20,23H,7,10,15-16H2,1-3H3,(H,24,25) INCHIAUX=PTICLWMMSGMFNY-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345685 SCANS=2658 54.489689 7113.154297 57.07085 78529.03125 60.045071 32140.648438 68.817253 8528.0 70.065811 15299.762695 77.039574 8874.795898 85.055038 20949.652344 88.039787 464813.40625 91.054947 30246.658203 92.547592 15732.029297 92.553864 38057.691406 92.920341 8744.149414 102.983368 8879.394531 103.054497 83229.148438 105.059563 11189.62793 105.062958 19432.917969 105.070152 539076.0625 105.075752 12801.551758 106.240173 8786.689453 107.049232 49691.363281 117.069817 56558.8125 119.085617 31118.865234 120.080856 136269.09375 122.332024 8202.636719 131.049103 150475.921875 132.094147 11212.359375 133.064453 14668.077148 134.075211 31445.109375 134.080002 17485.095703 134.096283 4471784.5 134.11734 32576.787109 136.112061 18638.513672 147.107361 11614.554688 147.116577 789310.5 149.026566 99914.929688 149.059631 35426.417969 150.096283 8025.398926 162.059189 8155.320801 162.090607 68059.367188 166.086136 25471.923828 173.132294 11399.736328 174.127335 10149.337891 175.147705 164784.0625 192.17453 77033.328125 202.158112 11289.254883 209.010208 9071.444336 220.133331 10879.858398 230.189941 163413.140625 232.205231 10662.863281 238.158493 288829.125 248.163651 77505.171875 276.164948 12544.833984 276.195526 373962.40625 284.134674 10367.456055 284.163818 284688.90625 284.194153 17207.142578 294.151764 29444.205078 294.221039 3961128.25 294.289398 25333.287109 310.184814 12477.399414 322.183441 16865.177734 340.115295 16492.222656 340.139099 64242.414062 340.194641 470154.3125 340.226624 10136984.0 340.294708 60142.671875 340.312103 68042.859375 340.387146 19375.917969 345.040161 9418.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016345686 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C18H27NO2/c1-18(2,3)15-10-8-14(9-11-15)6-4-12-19-13-5-7-16(19)17(20)21/h8-11,16H,4-7,12-13H2,1-3H3,(H,20,21) INCHIAUX=LGGVUNFASRYZCO-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345686 SCANS=2659 51.54097 182626.25 57.068481 246877.59375 57.070831 1254075.625 61.050659 221183.203125 70.066101 569262.5 71.938377 175278.140625 72.55101 918688.875 84.081352 23653760.0 84.086578 598179.4375 91.054626 298461.9375 92.547653 526714.0625 92.553917 1168373.125 116.070824 1112185.125 117.070709 384129.75 119.084976 463183.25 132.093857 381930.1875 146.74823 229968.28125 147.116684 8215995.0 175.148041 1169575.125 188.142899 2558801.5 234.148499 8759132.0 240.032196 249054.546875 244.205612 100295712.0 244.257019 515636.65625 271.572449 211300.203125 290.086639 481469.125 290.124237 1026277.375 290.143829 3089433.0 290.157257 2880431.25 290.210968 430164992.0 290.264679 1820064.625 290.27887 3114822.5 290.297913 947890.0625 290.354553 450850.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345687 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C18H27NO2/c1-18(2,3)15-10-8-14(9-11-15)6-4-12-19-13-5-7-16(19)17(20)21/h8-11,16H,4-7,12-13H2,1-3H3,(H,20,21) INCHIAUX=LGGVUNFASRYZCO-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345687 SCANS=2660 57.070671 403143.625 57.072971 93038.695312 62.191429 98992.140625 70.065979 161303.0625 72.551178 223559.515625 84.076248 242518.921875 84.081337 6224022.5 84.085861 109513.898438 91.586639 91501.1875 92.548264 358287.75 92.554871 324229.34375 116.07048 267007.21875 119.085457 241201.90625 147.116577 2298406.0 158.097824 115298.523438 159.226654 108441.507812 175.147629 393601.90625 188.142944 798817.8125 234.14827 2059892.5 244.205566 25324750.0 290.125153 292919.15625 290.143463 958245.5625 290.157288 863071.375 290.210907 129015608.0 290.264984 605213.5625 290.278442 831490.625 290.297882 311635.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345688 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CO)C(=O)O)cc1 INCHI=InChI=1S/C16H25NO3/c1-16(2,3)13-8-6-12(7-9-13)5-4-10-17-14(11-18)15(19)20/h6-9,14,17-18H,4-5,10-11H2,1-3H3,(H,19,20) INCHIAUX=YFTILPCIPFSIRI-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345688 SCANS=2661 56.050049 60934.066406 57.07077 431246.9375 59.88541 14810.249023 60.0452 43980.058594 61.918758 19265.447266 65.283218 15641.703125 70.046219 43475.667969 72.036919 17787.576172 74.060753 1898289.0 74.064621 28109.332031 74.066856 19701.947266 82.288803 15931.15332 84.04509 29441.419922 88.039711 49002.789062 90.877579 18200.599609 91.054619 82742.578125 91.704948 15620.217773 92.552658 64953.871094 102.055344 116067.492188 105.070229 48154.082031 106.050377 88987.609375 117.070084 55080.183594 119.08567 84464.132812 122.333382 21661.824219 131.085815 20353.935547 132.080872 18945.207031 132.093903 68470.039062 147.116653 2293256.5 150.218094 18854.496094 157.020615 22805.894531 159.103043 24096.662109 160.111633 321249.375 162.853012 20787.707031 175.147873 498659.40625 178.122452 436876.03125 188.106812 27993.996094 199.488205 19184.78125 205.546173 20227.722656 206.117325 816693.625 206.136948 36192.992188 216.174698 169498.609375 224.127945 1136002.375 234.184875 2556231.25 244.169785 71726.546875 250.180176 35694.996094 262.179718 1569017.375 280.126495 122765.867188 280.190338 18639556.0 280.239929 80567.59375 280.254852 115048.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016345689 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CO)C(=O)O)cc1 INCHI=InChI=1S/C16H25NO3/c1-16(2,3)13-8-6-12(7-9-13)5-4-10-17-14(11-18)15(19)20/h6-9,14,17-18H,4-5,10-11H2,1-3H3,(H,19,20) INCHIAUX=YFTILPCIPFSIRI-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345689 SCANS=2662 50.60413 56839.964844 51.75901 56530.027344 51.79826 52608.652344 53.244228 53353.984375 56.05032 112558.21875 57.06852 79525.601562 57.070801 715176.625 60.04575 82558.90625 70.046951 78666.21875 74.060768 4437457.5 74.064903 56188.917969 88.039436 85445.484375 91.054962 181721.453125 92.548027 92041.601562 92.553452 208237.265625 99.317108 78041.1875 102.055283 234737.21875 105.070267 128332.398438 106.050217 155600.890625 117.070343 102129.210938 119.085747 312514.59375 121.58728 62482.660156 127.992737 65408.726562 132.093811 142437.53125 147.116714 5308493.0 147.126419 91972.3125 159.103668 123862.171875 160.111786 920343.4375 175.14798 1143255.875 178.122574 916787.0625 206.117432 1763039.875 216.174606 406754.28125 220.127304 67299.039062 224.127823 2813820.25 234.184967 5755424.5 244.169495 162690.515625 262.17981 3905493.25 280.109344 85768.0 280.126465 297447.9375 280.190399 49012668.0 280.239868 235324.28125 280.254395 298912.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345690 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-12(19)15(16(20)21)18-11-5-6-13-7-9-14(10-8-13)17(2,3)4/h7-10,12,15,18-19H,5-6,11H2,1-4H3,(H,20,21) INCHIAUX=VHFJLVQXDNNDAU-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345690 SCANS=2663 56.050461 125142.953125 57.070782 2135017.25 58.192741 86866.609375 62.886639 76601.234375 63.064651 84401.234375 64.13456 83677.59375 67.131371 77245.914062 70.065857 1787033.375 72.081444 236080.484375 73.549812 285997.0625 73.553596 116301.679688 74.0606 409683.0625 86.09684 256908.546875 88.039841 96701.117188 88.076248 8208459.0 88.080917 140732.5625 91.054619 725832.1875 92.552147 487854.5 98.060463 3329882.0 102.055344 452830.4375 103.661034 100288.65625 105.070129 325926.34375 116.05368 137808.90625 116.070824 9841597.0 116.077377 98373.320312 117.070267 215924.515625 119.08567 885390.25 120.06562 290114.40625 132.093826 381445.0 134.096313 214030.640625 146.096054 148981.234375 147.116699 14856588.0 173.132156 176434.25 174.12767 2651820.0 174.142593 156567.46875 175.147903 3416935.5 176.143082 150848.53125 181.999054 107765.4375 192.138107 5078935.0 192.152451 105248.945312 194.11673 236098.421875 202.122391 408953.4375 202.15921 134782.0 220.116409 76098.859375 220.132874 3999373.75 230.167328 123124.164062 230.189911 3892286.0 232.206299 383899.8125 238.143448 2676916.25 246.221558 262892.71875 247.224869 200746.921875 248.147797 155625.453125 248.200684 30505706.0 248.225494 1203755.5 250.17955 2259914.0 258.184814 1703114.75 276.195679 27041312.0 280.136017 98231.46875 294.079407 150570.953125 294.13678 879875.8125 294.150879 572487.4375 294.205933 128781896.0 294.261139 621309.875 294.275269 950689.1875 294.296356 321821.59375 317.13797 106652.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016345691 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-12(19)15(16(20)21)18-11-5-6-13-7-9-14(10-8-13)17(2,3)4/h7-10,12,15,18-19H,5-6,11H2,1-4H3,(H,20,21) INCHIAUX=VHFJLVQXDNNDAU-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345691 SCANS=2664 53.45332 224599.25 56.050209 316266.53125 57.022171 232238.84375 57.068409 354130.3125 57.070839 3459703.25 70.065849 3790036.25 73.550171 417736.46875 74.060783 569193.9375 78.398849 292583.09375 88.076286 14410012.0 88.080757 235650.328125 88.081863 480662.1875 91.054947 1067523.75 92.552597 1157431.625 98.060417 6292001.0 102.055077 598518.1875 105.070129 821172.125 116.070847 19323538.0 117.070152 420273.09375 119.085999 1736180.625 120.065437 473623.6875 124.010963 290308.15625 132.094025 824001.375 143.431885 378115.84375 147.116684 26947590.0 174.127594 6268330.0 175.147888 6678566.0 176.143738 378837.15625 192.138184 8390836.0 192.154861 615567.0625 220.112579 631296.5625 220.132996 8012491.5 230.18988 8095692.5 230.211426 567815.375 232.205719 1035264.3125 238.143707 5385235.0 248.200592 62562096.0 250.179474 4606884.5 258.184814 3507930.75 276.195526 58699884.0 294.137238 2204151.75 294.152802 1734923.375 294.205994 309202848.0 294.2612 1653760.0 294.274933 2046325.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345692 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-12(19)15(16(20)21)18-11-5-6-13-7-9-14(10-8-13)17(2,3)4/h7-10,12,15,18-19H,5-6,11H2,1-4H3,(H,20,21) INCHIAUX=VHFJLVQXDNNDAU-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345692 SCANS=2665 52.740749 1595.849365 58.1595 1664.945679 58.48262 1687.106323 60.868279 2178.324951 67.475937 2126.624268 69.901901 1686.820312 72.492844 2237.280518 78.099152 1952.100708 92.554413 5739.210938 96.006332 2143.003174 98.021431 3652.499756 121.064423 3938.754395 126.079521 1996.282227 226.156998 18885.667969 244.166809 191941.078125 254.151062 190696.71875 254.190048 3592.631104 270.182831 3011.871094 272.161621 92297.25 272.19751 21882.226562 298.177643 31619.523438 316.187805 482209.875 316.285522 3905.462646 END IONS BEGIN IONS TITLE=CCMSLIB00016345693 PEPMASS=379.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C24H30N2O2/c1-24(2,3)19-12-10-17(11-13-19)7-6-14-25-22(23(27)28)15-18-16-26-21-9-5-4-8-20(18)21/h4-5,8-13,16,22,25-26H,6-7,14-15H2,1-3H3,(H,27,28) INCHIAUX=CCGLTSXNFVFPRH-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345693 SCANS=2666 57.070881 63165.925781 60.045231 704631.6875 80.016312 44934.664062 88.039886 11831886.0 91.634743 53583.085938 107.085167 50486.511719 112.539467 50624.972656 115.054543 74681.507812 115.170311 50512.179688 117.057549 95852.257812 117.070198 57900.078125 118.065277 609387.6875 130.06572 94422.125 132.060318 165598.375 132.080795 22127216.0 136.112122 281343.96875 143.073334 88966.375 144.080765 1965149.25 144.092087 77934.101562 146.059967 8492643.0 147.116882 202318.359375 160.075272 67622.992188 161.132996 87433.789062 170.05957 425047.8125 173.107101 92604.710938 175.148636 79049.507812 188.035431 169449.28125 188.043716 135977.296875 188.057526 404171.53125 188.07048 24193360.0 188.10556 138380.5 192.101547 73291.078125 192.156204 108676.578125 192.161499 60013.382812 192.174591 4009232.5 192.192551 95107.226562 199.24614 53600.273438 202.158936 265204.375 248.1642 3402651.5 248.190231 81803.046875 333.23172 948691.5 351.997742 65126.90625 379.237579 21723200.0 397.203156 60167.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016345694 PEPMASS=379.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C24H30N2O2/c1-24(2,3)19-12-10-17(11-13-19)7-6-14-25-22(23(27)28)15-18-16-26-21-9-5-4-8-20(18)21/h4-5,8-13,16,22,25-26H,6-7,14-15H2,1-3H3,(H,27,28) INCHIAUX=CCGLTSXNFVFPRH-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345694 SCANS=2667 50.432499 240931.578125 57.07085 262178.1875 60.045219 5297349.5 63.561611 277193.96875 73.137207 266503.4375 88.039833 73354392.0 88.840317 271362.125 92.547768 610853.5625 92.554024 1476520.75 98.114693 314824.15625 111.736847 317663.375 115.055428 401537.0 117.057411 993639.0625 117.446854 323781.59375 118.065201 4580843.5 124.352783 339849.46875 130.065445 560349.0 132.060287 1003447.375 132.080704 134317200.0 132.101501 1034659.125 136.111847 1838162.375 142.064972 899432.875 144.044113 750956.1875 144.080643 12707858.0 144.092255 513901.09375 146.059875 55580124.0 147.116821 1178347.75 160.075912 756993.1875 161.132141 570476.8125 170.059708 2929371.5 173.107666 694362.9375 188.057495 2925421.75 188.070358 149608752.0 188.105453 818038.5625 192.15657 833096.125 192.161087 500399.40625 192.174484 24059138.0 192.19223 714097.9375 202.15892 1587116.375 216.222885 344329.125 231.509018 368899.15625 248.137009 466465.6875 248.164017 20928554.0 248.190414 374948.1875 314.286621 330492.375 333.2323 5967783.5 379.237305 129469496.0 379.336884 993488.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345695 PEPMASS=356.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H29NO3/c1-22(2,3)18-10-6-16(7-11-18)5-4-14-23-20(21(25)26)15-17-8-12-19(24)13-9-17/h6-13,20,23-24H,4-5,14-15H2,1-3H3,(H,25,26) INCHIAUX=CJCDQIWOIXQFIC-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345695 SCANS=2668 50.737911 79492.085938 55.07999 92624.960938 57.070808 714907.125 69.526466 91910.296875 88.039917 139472.21875 89.05368 191546.390625 91.054947 353407.15625 92.552528 583225.875 94.423347 91237.601562 95.049393 423543.03125 105.070328 256787.84375 117.070374 117852.515625 119.040703 192329.125 119.049248 3652777.0 119.08567 278053.875 121.064903 9784368.0 123.044121 7495095.5 133.064804 375665.625 136.075592 415631.625 136.111938 2346057.5 137.060043 152192.515625 139.724579 92777.617188 147.043884 6335926.5 147.061356 134887.65625 147.107269 67485.679688 147.116623 4943928.5 149.060043 182851.453125 150.091217 23368156.0 157.611694 112455.117188 165.054489 11515690.0 175.147903 1341414.875 178.085922 590792.1875 182.081726 165267.6875 185.231888 114293.304688 192.174576 13124953.0 254.153549 1498274.25 300.158813 1509357.5 307.279266 124988.453125 310.216003 28684248.0 356.128662 567720.5625 356.221436 93077496.0 356.314087 585393.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016345696 PEPMASS=356.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H29NO3/c1-22(2,3)18-10-6-16(7-11-18)5-4-14-23-20(21(25)26)15-17-8-12-19(24)13-9-17/h6-13,20,23-24H,4-5,14-15H2,1-3H3,(H,25,26) INCHIAUX=CJCDQIWOIXQFIC-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345696 SCANS=2669 56.897369 45685.171875 57.070911 371469.65625 57.133789 44191.058594 88.039833 116996.34375 89.053337 168834.21875 91.054581 277373.4375 91.962677 63081.324219 92.553192 235765.828125 95.049561 247390.25 103.05452 125036.835938 105.070084 102894.039062 117.070053 91516.1875 119.04068 125091.03125 119.049316 2634328.5 119.085548 272679.28125 121.06488 6757533.0 121.474602 63701.574219 123.044113 5154767.5 133.064743 235388.484375 136.075592 289107.09375 136.112015 1872223.5 136.122192 120815.070312 137.059586 62182.730469 147.043915 4508023.5 147.116623 3107470.5 149.06044 79415.195312 150.091232 16495741.0 165.054459 7882345.0 175.147812 821057.25 178.086212 420817.65625 181.90448 54369.15625 182.081161 75316.25 192.174545 9636922.0 254.153305 995996.125 300.159027 917617.0 310.142273 154239.25 310.215973 20854518.0 356.128235 412671.53125 356.221436 62895044.0 356.31369 358358.59375 356.392609 87660.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016345697 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C22H29NO3/c1-22(2,3)18-10-6-16(7-11-18)5-4-14-23-20(21(25)26)15-17-8-12-19(24)13-9-17/h6-13,20,23-24H,4-5,14-15H2,1-3H3,(H,25,26) INCHIAUX=CJCDQIWOIXQFIC-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345697 SCANS=2670 52.507252 1887.481567 54.45224 1930.703613 56.974731 1851.262329 62.271992 1801.436401 69.13398 1975.585327 72.203102 2037.033691 90.309212 2340.867188 92.548126 6263.97168 92.554604 8216.772461 93.961052 2448.867188 105.60701 2288.108643 130.064804 5062.05957 131.068192 3271.143311 134.415512 2347.806641 137.158691 2179.797119 144.080643 38583.753906 145.084412 21542.681641 146.098679 7302.920898 147.116745 73342.429688 148.119965 53466.785156 169.082245 2365.092041 172.106781 3938.624268 173.131378 9078.467773 174.134537 9554.793945 175.097198 4826.89502 175.43541 2432.317627 188.069275 10485.902344 189.072449 7995.395508 214.155884 5580.31543 249.143585 2844.213623 301.17807 5774.26123 305.207855 29312.9375 360.191559 3285.642578 361.198395 161704.3125 378.200623 256073.984375 378.285309 3528.518311 378.299255 4122.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016345698 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H29NO2/c1-13(2)16(17(20)21)19-12-6-7-14-8-10-15(11-9-14)18(3,4)5/h8-11,13,16,19H,6-7,12H2,1-5H3,(H,20,21) INCHIAUX=KXDKRVNCHSFMMR-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch1_P1_B2.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345698 SCANS=2671 52.989441 1915.505127 57.07074 27221.603516 61.55434 4127.440918 71.982742 3480.432129 72.081581 7785.782227 73.055397 3295.758301 85.01899 4866.844727 86.015358 4868.448242 86.097008 512318.40625 90.977173 8934.513672 92.549431 6111.075684 92.554443 2891.790771 92.981422 3452.418945 97.373177 2734.974854 104.053169 10145.882812 114.091713 3124.483154 118.086517 4923.220703 119.085541 8005.807129 130.449661 2613.718994 132.081436 2417.462646 132.09346 3448.471436 147.116653 133453.65625 158.964798 2796.178955 160.968201 6528.519531 161.115448 4795.797852 173.340744 2895.454346 175.147888 23682.662109 190.003952 2593.767578 190.158844 69115.554688 210.049713 9579.866211 236.164185 45530.675781 246.168961 9276.421875 246.221359 1287857.75 246.264099 5361.748047 246.274109 9914.104492 251.101288 4308.429688 264.177948 9951.538086 292.099548 3283.328857 292.226593 1598206.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345699 PEPMASS=198.052 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C5H12NO5P/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H2,9,10,11) INCHIAUX=DLGYSHDBGGHMCL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345699 SCANS=2672 56.048309 8167.494141 56.050819 20523.556641 56.217739 6917.749512 70.065887 180832.921875 71.070702 9964.174805 71.074387 30188.193359 74.060783 8832.053711 81.034241 8794.849609 87.400162 10195.416992 92.550797 50231.859375 102.055397 33153.320312 108.005669 8558.614258 108.011673 1194323.0 108.020157 13960.296875 108.022072 11502.575195 109.005981 11059.262695 116.070923 28248.142578 120.97789 9858.223633 134.027023 329335.09375 134.036362 28118.65625 151.127655 10555.147461 151.983414 19550.761719 151.997391 19427.478516 152.004623 40915.910156 152.01181 144097.546875 152.017014 76387.429688 152.037384 19484438.0 152.063507 132828.171875 152.070602 59947.0 152.077637 18582.662109 152.084595 25094.796875 152.118317 25984.482422 198.00531 12833.115234 198.042511 2390518.75 198.220505 17971.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016345700 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(10(13)14)12-9(11(15)16)8-5-3-2-4-6-8/h2-7,9,12H,1H3,(H,13,14)(H,15,16) INCHIAUX=MQQAWIGLUYRYIB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2133 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345700 SCANS=2673 56.148258 37505.3125 61.560249 43152.367188 77.039612 77509.6875 79.050194 54784.289062 79.051514 33620.441406 79.05484 1370877.125 82.744186 47007.210938 90.055481 5432093.5 90.061256 109655.789062 92.551979 151516.75 95.04966 276155.03125 97.081779 42158.433594 105.070068 128221.804688 106.065483 62097.308594 107.049438 4931799.5 119.724854 42938.867188 129.112686 49311.707031 132.08078 5181327.0 135.004166 54557.769531 135.022552 195440.953125 135.027634 82075.273438 135.043976 25645216.0 135.065231 177166.203125 150.091125 168546.375 153.054565 162374.203125 159.969681 53127.722656 178.053574 163704.203125 178.08606 23176588.0 178.127182 60620.933594 207.608185 49972.179688 224.068314 89418.5625 224.091415 4626636.0 224.212082 74021.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016345701 PEPMASS=246.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c1-7(10(13)14)12-9(11(15)16)8-5-3-2-4-6-8/h2-7,9,12H,1H3,(H,13,14)(H,15,16) INCHIAUX=MQQAWIGLUYRYIB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345701 SCANS=2674 53.464279 1855.670898 55.31078 1612.982056 55.511059 2031.647339 56.682301 1586.135986 60.310539 1468.964233 60.613281 1606.699707 64.668556 1894.908813 66.883408 1753.554443 82.065773 5993.415527 88.076653 2072.503174 92.549179 2701.25415 92.554466 3257.008301 96.181778 1897.472656 100.07637 3985.090576 102.055473 2967.016846 111.044319 10188.301758 112.037132 354111.90625 128.070618 51535.023438 129.030975 33954.5 146.080933 12039.074219 147.040268 2373.38623 147.117035 3755.408936 157.025818 99639.789062 174.052322 3512.431152 175.03624 14846.479492 180.518021 2151.848877 184.073471 5923.400391 193.048538 2122.89209 200.068069 8132.293945 211.133362 3482.0625 229.143478 4522.848633 246.073318 379062.5625 246.094513 13678.422852 246.147339 3127.798584 246.222198 7460.190918 246.244537 4745.240234 259.57489 2074.540527 END IONS BEGIN IONS TITLE=CCMSLIB00016345702 PEPMASS=299.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H14N2O7/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-10(15)9(5-7)14(20)21/h2-3,5-6,8,13,15H,4H2,1H3,(H,16,17)(H,18,19)/t6?,8-/m0/s1 INCHIAUX=ZAOLJWAKZXVVRR-XDKWHASVSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345702 SCANS=2675 50.617538 1866.997314 51.76825 4279.452637 52.057732 1983.408569 63.269329 4012.664307 65.524742 2279.777832 66.579376 2167.807617 69.67968 2160.560547 72.00132 2351.572266 75.819267 2682.02417 84.825417 2230.016846 86.38076 2374.83252 90.055252 11634.195312 92.550453 6784.77002 95.686073 2534.255859 116.049332 2532.080078 117.044884 4168.971191 120.057388 6451.458496 132.044769 2634.490234 136.038834 3805.515625 144.044174 3896.262451 145.040497 5972.339844 146.047195 11708.958984 146.059174 6350.541992 148.038849 4655.678223 152.034393 8404.25 159.066254 2414.02002 161.083694 13061.664062 162.041885 6742.035645 164.034149 27651.136719 166.049377 24994.111328 168.028961 68745.046875 171.055054 3159.016846 172.897385 2452.272949 173.070038 3041.046143 174.078827 4428.864258 180.039413 2777.467285 180.052704 102906.695312 181.060547 148047.140625 186.10083 2461.482666 188.09256 4254.170898 189.065521 10717.193359 207.076202 1312801.5 207.107605 7272.736328 207.11647 8541.96582 210.039398 41254.203125 218.068054 7904.152344 225.086823 26555.251953 235.070969 62571.066406 253.026138 12808.411133 253.037338 8225.34082 253.081482 1884488.75 253.123795 10669.878906 253.136383 14468.131836 270.160034 11651.604492 299.086731 214241.8125 299.1763 3092.459717 299.34668 3264.219482 END IONS BEGIN IONS TITLE=CCMSLIB00016345703 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C(=O)O)c2c1 INCHI=InChI=1S/C14H18N2O3/c1-9(14(17)18)15-6-5-10-8-16-13-4-3-11(19-2)7-12(10)13/h3-4,7-9,15-16H,5-6H2,1-2H3,(H,17,18) INCHIAUX=OIDTXUCUKFPEIN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345703 SCANS=2676 51.15942 16491.169922 54.693161 21297.210938 56.05006 26566.027344 61.821571 16714.078125 64.020638 21449.201172 69.736641 18645.253906 78.274437 23615.636719 91.116814 23719.871094 92.552567 57189.96875 102.055206 152769.578125 115.054176 30692.787109 115.560173 21201.865234 117.069923 27997.798828 118.065086 36808.238281 128.985916 20433.697266 130.065536 81321.9375 131.072754 98661.140625 142.065079 63133.066406 143.072739 277224.75 144.080597 85961.804688 146.096542 27190.302734 147.068405 46494.980469 147.08049 70680.648438 148.075455 241216.96875 159.067673 1059957.625 162.091125 2376043.5 172.989548 35377.808594 174.031952 38915.4375 174.059448 243028.390625 174.091171 38606428.0 174.122665 227773.5625 175.20282 45462.664062 191.107849 35051.75 200.098083 49270.34375 215.089584 27283.052734 216.091492 161267.421875 228.09108 36687.710938 233.099548 91438.734375 234.102142 637251.375 234.126038 27760.066406 234.697174 29615.244141 245.098511 25787.605469 246.102432 395359.78125 263.138733 619177.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345704 PEPMASS=285.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C(=O)O)c2c1 INCHI=InChI=1S/C14H18N2O3/c1-9(14(17)18)15-6-5-10-8-16-13-4-3-11(19-2)7-12(10)13/h3-4,7-9,15-16H,5-6H2,1-2H3,(H,17,18) INCHIAUX=OIDTXUCUKFPEIN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345704 SCANS=2677 50.934158 17863.841797 59.09626 18344.177734 65.561234 19544.207031 68.649887 19090.886719 70.735977 19054.765625 71.279297 35117.175781 71.338943 20244.617188 75.506264 23937.486328 92.551567 30653.556641 112.037163 1067094.0 124.03698 2584948.25 124.086937 21741.541016 130.296371 18599.259766 133.506805 22581.208984 159.067474 45059.640625 174.091187 1863302.0 196.073151 558153.25 213.099625 2001246.75 214.084305 46961.449219 239.115829 111803.757812 267.110138 182874.3125 285.056091 58695.128906 285.120544 11172933.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345705 PEPMASS=203.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-6(7(13)14)12-8(10)11-5-3-2-4-9/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12) INCHIAUX=FNJLIJXRUWFFQE-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345705 SCANS=2678 50.786819 17265.576172 56.050652 9120.115234 60.056461 623693.25 60.394089 12209.71582 61.695999 11175.857422 64.883797 13476.65625 65.418022 10066.740234 72.081497 352277.0625 72.085587 11403.49707 81.203072 11360.017578 84.081451 28848.041016 84.599747 11782.091797 86.326469 13690.079102 88.004936 11770.144531 92.552078 26506.990234 97.070267 14268.03418 97.076447 276223.40625 97.082443 19237.785156 98.096832 1269564.25 98.190468 13463.154297 100.803421 13836.162109 114.102791 3997701.25 131.118759 16000.149414 131.129059 841604.75 131.139114 31118.65625 135.002747 58045.808594 140.118271 40248.175781 141.102325 79832.070312 144.101776 4614262.5 148.841583 12590.199219 157.144241 52611.457031 157.848206 12099.729492 158.128891 30393.917969 162.019424 56006.417969 168.113037 58508.863281 185.138779 12243.205078 186.10643 28037.033203 186.12352 865026.375 186.140594 23553.697266 203.150055 8021897.5 203.188934 55507.886719 203.200974 18558.085938 203.224777 16741.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016345706 PEPMASS=225.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-6(7(13)14)12-8(10)11-5-3-2-4-9/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12) INCHIAUX=FNJLIJXRUWFFQE-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345706 SCANS=2679 52.65707 1509.510376 60.813339 1736.253296 72.081367 9560.700195 73.286003 1931.560669 84.832161 1839.407715 92.553558 12075.254883 95.060966 5784.38916 96.179832 1940.520508 97.076508 6433.879883 111.088867 2094.98291 112.037079 11468.469727 112.087021 4562.296875 114.102791 342164.09375 120.078484 3660.637939 136.07341 2404.004395 136.084396 117206.648438 136.095169 4381.601074 138.102493 30404.113281 153.110947 80827.570312 166.046661 2488.087646 166.083694 211478.65625 166.815628 2135.529785 168.06871 4625.355957 179.089554 12354.108398 179.126114 2207.028564 183.110458 9215.726562 184.001266 109495.054688 184.017868 3971.736328 184.092972 3870.480713 184.107986 45572.324219 190.094727 26468.498047 207.12027 3897.92749 208.105194 6137.727539 225.095322 11358.736328 225.13179 500936.65625 225.177994 2788.344238 225.213058 9681.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016345707 PEPMASS=203.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-6(7(13)14)11-4-2-3-5-12-8(9)10/h6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12) INCHIAUX=NYAAUGSZLMESIL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345707 SCANS=2680 50.786819 17265.576172 56.050652 9120.115234 60.056461 623693.25 60.394089 12209.71582 61.695999 11175.857422 64.883797 13476.65625 65.418022 10066.740234 72.081497 352277.0625 72.085587 11403.49707 81.203072 11360.017578 84.081451 28848.041016 84.599747 11782.091797 86.326469 13690.079102 88.004936 11770.144531 92.552078 26506.990234 97.070267 14268.03418 97.076447 276223.40625 97.082443 19237.785156 98.096832 1269564.25 98.190468 13463.154297 100.803421 13836.162109 114.102791 3997701.25 131.118759 16000.149414 131.129059 841604.75 131.139114 31118.65625 135.002747 58045.808594 140.118271 40248.175781 141.102325 79832.070312 144.101776 4614262.5 148.841583 12590.199219 157.144241 52611.457031 157.848206 12099.729492 158.128891 30393.917969 162.019424 56006.417969 168.113037 58508.863281 185.138779 12243.205078 186.10643 28037.033203 186.12352 865026.375 186.140594 23553.697266 203.150055 8021897.5 203.188934 55507.886719 203.200974 18558.085938 203.224777 16741.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016345708 PEPMASS=225.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-6(7(13)14)11-4-2-3-5-12-8(9)10/h6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12) INCHIAUX=NYAAUGSZLMESIL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345708 SCANS=2681 52.65707 1509.510376 60.813339 1736.253296 72.081367 9560.700195 73.286003 1931.560669 84.832161 1839.407715 92.553558 12075.254883 95.060966 5784.38916 96.179832 1940.520508 97.076508 6433.879883 111.088867 2094.98291 112.037079 11468.469727 112.087021 4562.296875 114.102791 342164.09375 120.078484 3660.637939 136.07341 2404.004395 136.084396 117206.648438 136.095169 4381.601074 138.102493 30404.113281 153.110947 80827.570312 166.046661 2488.087646 166.083694 211478.65625 166.815628 2135.529785 168.06871 4625.355957 179.089554 12354.108398 179.126114 2207.028564 183.110458 9215.726562 184.001266 109495.054688 184.017868 3971.736328 184.092972 3870.480713 184.107986 45572.324219 190.094727 26468.498047 207.12027 3897.92749 208.105194 6137.727539 225.095322 11358.736328 225.13179 500936.65625 225.177994 2788.344238 225.213058 9681.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016345709 PEPMASS=249.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N4O5/c1-4(6(13)14)11-8(10)12-17-3-2-5(9)7(15)16/h4-5H,2-3,9H2,1H3,(H,13,14)(H,15,16)(H3,10,11,12)/t4?,5-/m0/s1 INCHIAUX=LCRXQORAXZLYCH-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345709 SCANS=2682 54.580009 5836.416016 58.040939 29093.824219 60.056469 18948.929688 62.27879 6027.60791 66.280487 5644.072266 72.045067 185186.59375 74.060768 25420.068359 76.051224 1129584.875 82.065826 61972.277344 82.487427 6038.646484 84.08136 27476.496094 90.055557 16266.1875 92.55011 9258.944336 95.075043 6754.554688 100.039558 21835.302734 100.076241 21688.300781 102.066681 45839.457031 106.061653 7353.846191 114.067398 8025.750977 116.082039 272345.375 118.050018 1476106.875 128.070602 1799432.75 132.076843 16243.021484 142.086136 9012.849609 144.065384 83690.53125 146.044922 27329.724609 146.080872 66850.273438 152.100586 6112.476074 159.123856 28940.542969 160.043793 28672.757812 160.05043 20151.857422 160.071487 3878168.75 160.098877 25536.568359 171.083328 6540.14209 174.07579 266276.53125 177.097809 36906.242188 189.095383 16679.097656 190.070755 25913.728516 192.086349 36074.34375 203.113602 268952.71875 206.991089 7148.308594 207.097168 31954.884766 231.108231 73660.570312 249.065689 22209.763672 249.118988 3190198.75 252.063965 7163.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016345710 PEPMASS=249.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N4O5/c1-4(6(13)14)11-8(10)12-17-3-2-5(9)7(15)16/h4-5H,2-3,9H2,1H3,(H,13,14)(H,15,16)(H3,10,11,12)/t4?,5-/m0/s1 INCHIAUX=LCRXQORAXZLYCH-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345710 SCANS=2683 54.61187 4153.299805 58.040958 15180.401367 60.056438 12966.397461 67.584 4801.037109 72.041229 9036.535156 72.04509 124237.851562 74.060677 11732.445312 76.051224 690905.625 82.065697 42288.46875 84.081398 12026.0 90.055794 10116.645508 92.55368 9862.568359 100.039597 11773.454102 100.076141 13879.823242 102.055687 6987.749023 102.066467 22861.386719 116.070381 9522.041016 116.072617 5640.513672 116.082001 192258.5625 118.050011 962239.375 128.070602 1175624.625 132.076965 14404.587891 143.089813 8057.809082 144.065414 58785.054688 146.04454 14079.081055 146.080917 47621.515625 159.123993 21126.546875 160.043839 17801.464844 160.050339 11902.46875 160.071472 2620838.25 161.101212 6987.257812 174.075928 182001.890625 177.098068 21266.166016 189.095215 20235.382812 190.071182 12602.282227 192.086594 25786.640625 203.113525 182655.890625 207.097183 22361.726562 231.108368 44716.601562 249.065735 12897.428711 249.118973 2140177.75 256.379974 5250.291504 END IONS BEGIN IONS TITLE=CCMSLIB00016345711 PEPMASS=249.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N4O5/c1-4(6(13)14)11-8(10)12-17-3-2-5(9)7(15)16/h4-5H,2-3,9H2,1H3,(H,13,14)(H,15,16)(H3,10,11,12)/t4?,5-/m0/s1 INCHIAUX=LCRXQORAXZLYCH-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345711 SCANS=2684 51.81638 2488.177734 58.040878 10740.135742 60.045422 3383.038818 60.056519 6437.783203 72.045067 68270.757812 74.060799 7068.813965 76.051224 380825.5 82.065773 22711.078125 84.081306 10081.540039 90.055496 6212.195312 92.548767 5944.963867 92.554771 5962.604004 95.060516 2580.824951 100.020813 2220.98999 100.03997 2855.454102 100.076073 7453.84375 101.025131 2567.499512 102.055313 3272.410889 102.06649 11396.496094 106.061493 3663.459473 112.087067 2998.378174 114.066383 2827.293945 116.082092 100131.5625 116.43013 2454.62207 118.050034 526112.25 128.070602 649180.125 128.090561 4279.04248 132.07692 11174.515625 134.608521 2854.762695 144.065414 34297.773438 146.045074 5245.963379 146.081116 28104.4375 159.123779 12251.558594 160.0439 8931.259766 160.050293 6726.851074 160.071487 1357431.625 160.098831 8399.063477 174.075897 104891.976562 176.090012 4026.818848 177.097839 10091.020508 189.880447 3141.714111 190.070847 11033.795898 192.086823 12148.893555 203.084946 3551.705078 203.113586 94288.304688 207.096863 9644.992188 231.108978 19623.248047 249.118988 1068293.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345712 PEPMASS=249.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N4O5/c1-4(6(13)14)11-5(7(15)16)2-3-17-12-8(9)10/h4-5,11H,2-3H2,1H3,(H,13,14)(H,15,16)(H4,9,10,12)/t4?,5-/m0/s1 INCHIAUX=CRVQWEJKPUJUSF-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345712 SCANS=2685 54.580009 5836.416016 58.040939 29093.824219 60.056469 18948.929688 62.27879 6027.60791 66.280487 5644.072266 72.045067 185186.59375 74.060768 25420.068359 76.051224 1129584.875 82.065826 61972.277344 82.487427 6038.646484 84.08136 27476.496094 90.055557 16266.1875 92.55011 9258.944336 95.075043 6754.554688 100.039558 21835.302734 100.076241 21688.300781 102.066681 45839.457031 106.061653 7353.846191 114.067398 8025.750977 116.082039 272345.375 118.050018 1476106.875 128.070602 1799432.75 132.076843 16243.021484 142.086136 9012.849609 144.065384 83690.53125 146.044922 27329.724609 146.080872 66850.273438 152.100586 6112.476074 159.123856 28940.542969 160.043793 28672.757812 160.05043 20151.857422 160.071487 3878168.75 160.098877 25536.568359 171.083328 6540.14209 174.07579 266276.53125 177.097809 36906.242188 189.095383 16679.097656 190.070755 25913.728516 192.086349 36074.34375 203.113602 268952.71875 206.991089 7148.308594 207.097168 31954.884766 231.108231 73660.570312 249.065689 22209.763672 249.118988 3190198.75 252.063965 7163.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016345713 PEPMASS=249.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N4O5/c1-4(6(13)14)11-5(7(15)16)2-3-17-12-8(9)10/h4-5,11H,2-3H2,1H3,(H,13,14)(H,15,16)(H4,9,10,12)/t4?,5-/m0/s1 INCHIAUX=CRVQWEJKPUJUSF-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345713 SCANS=2686 54.61187 4153.299805 58.040958 15180.401367 60.056438 12966.397461 67.584 4801.037109 72.041229 9036.535156 72.04509 124237.851562 74.060677 11732.445312 76.051224 690905.625 82.065697 42288.46875 84.081398 12026.0 90.055794 10116.645508 92.55368 9862.568359 100.039597 11773.454102 100.076141 13879.823242 102.055687 6987.749023 102.066467 22861.386719 116.070381 9522.041016 116.072617 5640.513672 116.082001 192258.5625 118.050011 962239.375 128.070602 1175624.625 132.076965 14404.587891 143.089813 8057.809082 144.065414 58785.054688 146.04454 14079.081055 146.080917 47621.515625 159.123993 21126.546875 160.043839 17801.464844 160.050339 11902.46875 160.071472 2620838.25 161.101212 6987.257812 174.075928 182001.890625 177.098068 21266.166016 189.095215 20235.382812 190.071182 12602.282227 192.086594 25786.640625 203.113525 182655.890625 207.097183 22361.726562 231.108368 44716.601562 249.065735 12897.428711 249.118973 2140177.75 256.379974 5250.291504 END IONS BEGIN IONS TITLE=CCMSLIB00016345714 PEPMASS=249.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C8H16N4O5/c1-4(6(13)14)11-5(7(15)16)2-3-17-12-8(9)10/h4-5,11H,2-3H2,1H3,(H,13,14)(H,15,16)(H4,9,10,12)/t4?,5-/m0/s1 INCHIAUX=CRVQWEJKPUJUSF-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345714 SCANS=2687 51.81638 2488.177734 58.040878 10740.135742 60.045422 3383.038818 60.056519 6437.783203 72.045067 68270.757812 74.060799 7068.813965 76.051224 380825.5 82.065773 22711.078125 84.081306 10081.540039 90.055496 6212.195312 92.548767 5944.963867 92.554771 5962.604004 95.060516 2580.824951 100.020813 2220.98999 100.03997 2855.454102 100.076073 7453.84375 101.025131 2567.499512 102.055313 3272.410889 102.06649 11396.496094 106.061493 3663.459473 112.087067 2998.378174 114.066383 2827.293945 116.082092 100131.5625 116.43013 2454.62207 118.050034 526112.25 128.070602 649180.125 128.090561 4279.04248 132.07692 11174.515625 134.608521 2854.762695 144.065414 34297.773438 146.045074 5245.963379 146.081116 28104.4375 159.123779 12251.558594 160.0439 8931.259766 160.050293 6726.851074 160.071487 1357431.625 160.098831 8399.063477 174.075897 104891.976562 176.090012 4026.818848 177.097839 10091.020508 189.880447 3141.714111 190.070847 11033.795898 192.086823 12148.893555 203.084946 3551.705078 203.113586 94288.304688 207.096863 9644.992188 231.108978 19623.248047 249.118988 1068293.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345715 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C11H15NO4/c1-7(11(15)16)12-5-4-8-2-3-9(13)10(14)6-8/h2-3,6-7,12-14H,4-5H2,1H3,(H,15,16) INCHIAUX=PEDKENWGSGMIRM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345715 SCANS=2688 51.023991 3048.265381 52.700829 2126.919189 55.10252 2236.895752 63.023899 3128.50708 63.101528 2346.940918 65.039391 6776.300293 67.566757 2435.881836 70.62883 2577.117432 74.060783 2983.76123 75.748901 2430.17334 81.070427 4504.426758 89.039192 3585.411377 89.429512 3140.191162 90.050369 5018.783203 90.055458 61813.957031 90.977089 59803.992188 91.054733 257950.234375 92.551689 12648.553711 98.597923 3058.096436 99.80481 2903.013672 102.055222 12451.709961 105.033524 8295.408203 105.069771 7028.553711 107.049782 3237.070068 109.065178 41775.246094 116.972267 3294.586914 117.97937 5445.464355 119.049294 324208.09375 136.286972 5868.987305 137.012802 7722.892578 137.037582 52717.585938 137.042404 38465.285156 137.059586 8138693.0 137.076736 43017.863281 137.081802 47118.683594 137.087875 21191.224609 137.09407 11893.322266 137.100327 8142.258301 137.83847 4315.632324 140.995255 3270.035645 158.963684 5651.849121 161.969498 11371.304688 163.076019 5090.538574 164.484619 2880.781494 180.101669 165423.609375 180.117737 6846.230469 226.10701 989726.5625 226.144012 6891.50293 226.155579 16265.032227 226.217148 3453.689453 226.25209 7741.306641 END IONS BEGIN IONS TITLE=CCMSLIB00016345716 PEPMASS=248.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C11H15NO4/c1-7(11(15)16)12-5-4-8-2-3-9(13)10(14)6-8/h2-3,6-7,12-14H,4-5H2,1H3,(H,15,16) INCHIAUX=PEDKENWGSGMIRM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345716 SCANS=2689 53.129372 1765.831665 62.982529 160059.09375 62.98587 4861.553711 64.14946 2034.986328 67.658546 1808.592529 74.753967 2038.824707 95.060822 2955.466553 105.070084 1872.447754 112.087044 2909.984619 124.087051 21906.107422 125.090927 15423.43457 130.968979 3473.747559 137.059586 2660.345947 140.992264 2133.897949 161.995499 6289.873047 163.125214 2574.630615 176.067886 13124.714844 180.006287 778566.5 180.038773 5178.652832 182.75148 2007.328125 188.091446 3156.008789 198.712372 2264.678223 201.988083 39177.964844 207.140778 2505.184326 248.088959 382448.28125 248.129013 5731.659668 248.166809 3389.181641 248.2005 2981.228027 248.236633 8976.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016345717 PEPMASS=176.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=RSMPLTSIIKUEOM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345717 SCANS=2690 64.482742 4744.367188 64.659401 5123.94873 69.034286 16750.845703 78.901978 5253.620117 84.081467 12095.082031 87.044601 976677.8125 89.730133 5884.958984 90.055489 212604.90625 92.54969 6599.44873 105.055344 6321.696289 112.060097 9190.517578 112.075943 1967423.5 116.071022 6359.520508 130.086243 845657.0625 140.060562 7430.210449 140.070541 67369.179688 158.081055 91781.382812 158.117905 7813.355957 162.895859 5856.448242 176.067047 12124.40332 176.073761 8757.616211 176.091537 1026852.9375 176.124207 29620.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016345718 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=RSMPLTSIIKUEOM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345718 SCANS=2691 54.911098 58126.167969 61.224411 54167.835938 69.034142 299427.8125 75.921852 67547.414062 84.081383 189159.109375 87.044609 14688705.0 90.049812 164866.875 90.055473 3383880.75 92.550278 136207.9375 112.075951 29695852.0 112.091827 149739.34375 130.086258 12354035.0 140.070404 921698.0625 158.0811 1298509.875 176.036453 107349.992188 176.091583 17146960.0 183.13205 55250.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016345719 PEPMASS=198.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=RSMPLTSIIKUEOM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345719 SCANS=2692 51.81303 3263.846191 54.75428 2942.017822 56.30254 3064.341797 58.473202 2844.710205 60.833179 3270.103271 62.10894 3083.423828 64.556107 3093.922607 67.469414 3035.810303 76.023109 3890.956787 76.314819 3209.945557 92.553658 16174.75293 109.026192 19089.617188 121.526268 3723.77002 126.052872 18897.548828 138.102478 4584.375488 152.082367 7570.462891 152.118103 6404.289551 172.679062 4225.262695 180.046555 9562.027344 180.062897 515903.40625 198.016541 12041.193359 198.073456 212652.609375 198.092102 7740.245605 198.123352 5342.080078 198.220093 8295.275391 END IONS BEGIN IONS TITLE=CCMSLIB00016345720 PEPMASS=184.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H13N3O2/c1-6(8(12)13)10-3-2-7-4-9-5-11-7/h4-6,10H,2-3H2,1H3,(H,9,11)(H,12,13) INCHIAUX=VKUXHLWIXKTHOJ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345720 SCANS=2693 52.053429 44682.683594 52.161491 49936.167969 53.380531 42768.492188 56.050362 71914.210938 56.834572 44862.546875 56.994129 45087.191406 68.05027 79700.75 69.280312 50409.214844 69.40136 49388.902344 71.142159 46879.050781 74.060623 126587.117188 83.060959 2516261.75 92.548561 111237.617188 92.554573 122915.023438 95.060837 8695339.0 96.06945 48997.457031 102.055328 610983.5625 112.087341 304075.1875 113.700089 51772.042969 114.965889 75391.125 115.770203 49660.082031 138.074203 112619.546875 138.080612 310455.90625 138.102478 44157984.0 138.119568 133591.5 138.124771 334416.96875 138.130707 109997.953125 147.265411 59697.761719 159.337173 55694.433594 166.097321 108979.984375 184.001343 151853.546875 184.107925 25784238.0 184.141907 159032.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345721 PEPMASS=206.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C8H13N3O2/c1-6(8(12)13)10-3-2-7-4-9-5-11-7/h4-6,10H,2-3H2,1H3,(H,9,11)(H,12,13) INCHIAUX=VKUXHLWIXKTHOJ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345721 SCANS=2694 51.52182 19200.117188 52.083271 17399.478516 54.16885 15196.551758 69.807777 20133.878906 75.279137 21893.34375 85.69149 17446.298828 92.552696 29832.269531 101.609627 20421.607422 103.884483 24248.746094 112.036842 31655.498047 117.04248 34331.6875 118.787354 24626.910156 120.053589 24142.726562 124.036957 223344.671875 134.068771 3107970.25 138.102463 32313.169922 160.08432 356294.875 167.174484 19710.396484 178.094818 79782.265625 180.712051 20688.583984 188.078171 105303.476562 193.295319 24363.226562 195.035645 26054.068359 206.049072 115850.804688 206.089767 17191080.0 206.130096 127201.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016345722 PEPMASS=261.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(8(15)16)14-10(12)13-5-3-2-4-7(11)9(17)18/h6-7H,2-5,11H2,1H3,(H,15,16)(H,17,18)(H3,12,13,14)/t6?,7-/m0/s1 INCHIAUX=NXFKTGRCOOCXRH-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345722 SCANS=2695 58.580421 11985.476562 58.97435 12436.649414 60.056389 59008.585938 63.94104 14824.02832 64.020126 15420.600586 65.287819 23083.228516 68.99395 15157.982422 73.064323 38534.324219 80.809723 13473.294922 84.081337 579564.25 85.065193 86458.84375 86.071617 37467.785156 86.096962 79771.296875 90.055489 25154.066406 92.552277 23033.417969 93.828537 14443.874023 94.105423 15870.128906 96.081047 18282.113281 97.076576 36929.242188 99.092049 203367.46875 101.094833 169984.84375 102.091766 18707.052734 109.076309 24607.162109 111.092079 116140.445312 112.112297 351963.59375 125.107536 56608.328125 126.102676 253165.53125 127.086723 322275.15625 128.108429 35505.167969 128.11821 179798.453125 129.138535 24560.236328 130.085983 143461.140625 133.084824 16611.441406 143.024399 16201.288086 144.0896 41764.074219 144.113007 6291212.0 144.131332 23640.810547 144.136551 51305.191406 145.144485 274760.78125 153.102234 41093.5 154.133636 189271.0625 155.082306 17987.648438 155.117706 416370.21875 156.101761 1016051.9375 158.117981 91552.71875 170.12883 23848.712891 171.160278 302177.875 172.107773 264744.875 172.144547 27568.806641 173.114944 41753.667969 173.128616 108228.570312 174.123291 44375.058594 181.143677 26563.861328 183.112762 174630.34375 188.12645 358033.65625 189.134369 4145112.75 189.17009 25569.611328 198.123566 756253.875 198.142273 31392.322266 199.079941 19110.359375 199.107452 673735.9375 199.155685 26859.539062 200.138687 23181.572266 201.122864 156695.8125 202.107162 247710.25 215.149323 82063.898438 216.133957 228826.25 217.165268 36976.9375 219.133408 81004.601562 244.128891 448245.34375 261.08139 31520.615234 261.098053 101435.890625 261.109406 86637.265625 261.155334 14191730.0 261.201111 77981.359375 261.213226 103196.523438 261.719421 16316.615234 263.21225 18943.853516 278.075439 17757.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016345723 PEPMASS=261.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(8(15)16)14-7(9(17)18)4-2-3-5-13-10(11)12/h6-7,14H,2-5H2,1H3,(H,15,16)(H,17,18)(H4,11,12,13)/t6?,7-/m0/s1 INCHIAUX=AKNLMOHCETYMPP-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345723 SCANS=2696 58.580421 11985.476562 58.97435 12436.649414 60.056389 59008.585938 63.94104 14824.02832 64.020126 15420.600586 65.287819 23083.228516 68.99395 15157.982422 73.064323 38534.324219 80.809723 13473.294922 84.081337 579564.25 85.065193 86458.84375 86.071617 37467.785156 86.096962 79771.296875 90.055489 25154.066406 92.552277 23033.417969 93.828537 14443.874023 94.105423 15870.128906 96.081047 18282.113281 97.076576 36929.242188 99.092049 203367.46875 101.094833 169984.84375 102.091766 18707.052734 109.076309 24607.162109 111.092079 116140.445312 112.112297 351963.59375 125.107536 56608.328125 126.102676 253165.53125 127.086723 322275.15625 128.108429 35505.167969 128.11821 179798.453125 129.138535 24560.236328 130.085983 143461.140625 133.084824 16611.441406 143.024399 16201.288086 144.0896 41764.074219 144.113007 6291212.0 144.131332 23640.810547 144.136551 51305.191406 145.144485 274760.78125 153.102234 41093.5 154.133636 189271.0625 155.082306 17987.648438 155.117706 416370.21875 156.101761 1016051.9375 158.117981 91552.71875 170.12883 23848.712891 171.160278 302177.875 172.107773 264744.875 172.144547 27568.806641 173.114944 41753.667969 173.128616 108228.570312 174.123291 44375.058594 181.143677 26563.861328 183.112762 174630.34375 188.12645 358033.65625 189.134369 4145112.75 189.17009 25569.611328 198.123566 756253.875 198.142273 31392.322266 199.079941 19110.359375 199.107452 673735.9375 199.155685 26859.539062 200.138687 23181.572266 201.122864 156695.8125 202.107162 247710.25 215.149323 82063.898438 216.133957 228826.25 217.165268 36976.9375 219.133408 81004.601562 244.128891 448245.34375 261.08139 31520.615234 261.098053 101435.890625 261.109406 86637.265625 261.155334 14191730.0 261.201111 77981.359375 261.213226 103196.523438 261.719421 16316.615234 263.21225 18943.853516 278.075439 17757.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016345724 PEPMASS=204.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H13NO5/c1-4(7(11)12)9-3-5(10)2-6(9)8(13)14/h4-6,10H,2-3H2,1H3,(H,11,12)(H,13,14) INCHIAUX=XKLOAIONPWFRBQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345724 SCANS=2697 51.021061 34173.175781 54.733341 28225.726562 63.634392 23754.890625 68.050423 83399.125 69.058449 49280.457031 74.060631 26030.359375 86.060593 498454.03125 86.065666 55661.964844 86.097054 35143.394531 88.06118 27838.644531 90.018097 29078.085938 91.571983 25592.5 92.550858 112805.226562 94.065567 298393.34375 100.645981 26516.642578 102.055283 66062.804688 111.915352 30539.240234 112.075897 396951.625 112.112244 444435.125 130.086136 1024545.1875 130.122482 47143.238281 140.070419 1610736.0 158.030502 63236.226562 158.045639 147118.9375 158.054062 335625.40625 158.059616 331654.4375 158.080994 53081824.0 158.116516 2423794.75 185.139206 33145.21875 186.07579 813524.5625 204.04657 108351.070312 204.056061 82746.632812 204.086395 16026070.0 204.123749 262703.53125 204.173172 39764.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016345725 PEPMASS=204.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H13NO5/c1-4(7(11)12)9-3-5(10)2-6(9)8(13)14/h4-6,10H,2-3H2,1H3,(H,11,12)(H,13,14) INCHIAUX=XKLOAIONPWFRBQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345725 SCANS=2698 51.02113 9954.834961 54.035011 10069.236328 56.05056 24487.730469 58.06617 13987.768555 67.481888 7527.371582 68.050491 30176.304688 69.058517 20124.335938 70.065987 13790.402344 71.729057 8244.081055 72.535919 7426.784668 86.060654 217852.578125 86.096977 30611.640625 86.566193 9431.335938 92.549728 15538.533203 94.065582 118884.421875 102.055443 89117.226562 111.010986 9571.458008 112.076218 108885.617188 112.10437 19545.148438 112.112373 550871.125 112.120468 11448.277344 122.071243 17711.308594 130.086212 374369.34375 130.122772 52985.792969 140.070541 420921.625 158.038498 27976.013672 158.046234 32589.984375 158.053894 148135.375 158.060043 113382.242188 158.081131 19024518.0 158.117081 3139268.75 158.153397 19342.232422 175.097275 32267.662109 186.075882 144361.265625 187.097626 36209.703125 204.046738 40670.863281 204.056091 30141.097656 204.086517 5669509.5 204.120468 332641.40625 204.139389 13028.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016345726 PEPMASS=270.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO6/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-9(14)10(15)5-7/h2-3,5-6,8,13-15H,4H2,1H3,(H,16,17)(H,18,19) INCHIAUX=RKKAQBPBPJFMDS-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345726 SCANS=2699 50.902561 2121.897949 52.35371 2012.913086 53.065941 1926.177368 56.022091 3583.830811 58.487801 2038.448975 60.76667 2079.349121 62.771881 2167.64917 63.75349 2111.327148 67.523247 2957.512939 88.972359 2250.375488 90.055473 48794.199219 91.054718 8449.217773 92.549927 4526.833008 93.034012 3337.372314 96.560463 2623.486328 102.055557 4756.242676 107.049393 11214.114258 111.044327 40256.695312 119.048859 5681.434082 123.043938 12307.024414 135.033234 4294.453125 135.043991 219688.328125 136.052414 4677.431152 137.059723 35722.25 139.038818 501908.3125 143.049469 9912.052734 145.064514 2890.9375 151.062683 281585.40625 152.07045 65388.726562 153.05455 7680.044922 160.075378 21679.417969 161.059433 25875.191406 163.024612 3250.678467 163.038788 127719.992188 166.083588 4486.189453 178.074097 12818.46875 178.086029 681605.0625 180.063019 11472.669922 180.10141 24858.189453 181.049301 401897.0625 196.05722 3521.818115 196.09642 19166.140625 198.073242 23491.892578 206.080978 9964.071289 207.06514 6847.239746 210.073181 15990.607422 224.045654 14802.408203 224.055481 10581.178711 224.0914 1984821.375 224.12822 9269.594727 224.137436 14116.574219 248.333786 2667.512939 252.084656 12180.746094 253.077927 3341.900635 270.035187 4863.872559 270.096405 587907.4375 270.144592 6561.562988 270.184387 3657.05542 270.21286 2817.388672 270.241516 6016.536621 270.282379 5584.354004 270.314819 46128.367188 276.368774 2904.305664 END IONS BEGIN IONS TITLE=CCMSLIB00016345727 PEPMASS=270.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO6/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-9(14)10(15)5-7/h2-3,5-6,8,13-15H,4H2,1H3,(H,16,17)(H,18,19) INCHIAUX=RKKAQBPBPJFMDS-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345727 SCANS=2700 50.130871 6886.751953 50.7318 6396.601074 50.947319 6881.950684 50.997822 8394.432617 56.022099 15150.445312 90.055473 138999.296875 91.054764 22923.785156 92.551331 21833.349609 102.055092 11265.369141 107.049393 33826.148438 111.044151 86473.429688 119.049316 26223.96875 123.044563 37717.472656 132.080536 10506.660156 134.859329 9806.713867 135.043945 567978.0625 135.054565 18081.453125 136.051819 13685.058594 137.059631 115034.632812 139.038788 1301107.5 143.049103 18779.117188 145.064285 9333.137695 146.044144 12002.135742 150.054749 9852.374023 151.062607 1045326.5 152.07048 230193.171875 152.830017 12667.722656 153.054108 35567.597656 160.075653 93396.484375 161.05928 96787.398438 163.038773 336129.84375 163.075378 16418.660156 178.085983 2426737.75 178.118179 11815.731445 180.101547 85785.070312 181.04921 1230184.25 196.096207 83236.882812 205.374268 9085.088867 206.080582 41819.488281 207.065002 18658.382812 210.073502 13132.276367 224.045425 53188.320312 224.05481 36848.820312 224.091354 7919256.5 224.127792 49971.191406 224.136993 61716.621094 224.149597 20632.263672 225.724335 11005.947266 252.084381 14040.307617 270.09671 1643252.0 270.286011 9696.208984 270.314575 48231.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016345728 PEPMASS=292.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO6/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-9(14)10(15)5-7/h2-3,5-6,8,13-15H,4H2,1H3,(H,16,17)(H,18,19) INCHIAUX=RKKAQBPBPJFMDS-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345728 SCANS=2701 63.89558 1832.497925 70.065819 5453.431641 74.060638 2398.770996 75.044403 2638.688965 76.316078 1898.539673 81.034241 2091.414307 81.983292 1981.407104 82.065727 23371.900391 92.553452 3898.691895 100.040001 3451.135986 100.075996 35476.027344 101.02388 24601.359375 102.055458 12898.719727 107.469681 2129.609375 112.037086 6254.106445 116.070793 18395.15625 119.033363 2821.544678 128.070618 874798.125 128.090286 6675.897461 134.500122 2667.950439 135.044022 10480.508789 146.081024 258846.59375 152.070175 4654.736328 174.063705 2814.734863 174.075882 293548.28125 192.067947 3399.993164 192.072662 1911.860474 192.086395 135402.96875 192.10437 4464.568359 203.053986 4028.542969 220.057037 11518.789062 246.073822 15621.290039 246.096725 174948.59375 292.07843 248521.453125 292.103516 154722.546875 292.227386 18452.513672 292.260742 4787.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016345729 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-5(2)4-7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=DBYZWPUDPKAERO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345729 SCANS=2702 51.787628 5928.381836 56.050331 43541.398438 56.052601 7229.976562 58.029419 5785.944336 65.676247 6542.663574 69.070374 7309.232422 70.066116 25520.669922 71.323967 7414.274414 72.864693 5711.180176 74.060753 6290.407227 75.89106 6098.764648 81.533302 6929.572754 83.086067 7815.963379 85.100723 6945.659668 86.096786 60748.34375 92.55294 23163.916016 102.055344 221673.859375 105.092453 6331.391602 109.482307 6617.996582 112.112297 1448302.625 112.118217 26809.603516 116.880203 6780.848633 130.113373 11763.845703 130.122742 146459.671875 141.087982 7606.969727 154.602325 7299.459473 158.082108 23340.074219 158.090088 45910.042969 158.096146 30704.140625 158.117386 8088531.5 158.144424 50363.324219 158.159714 13567.326172 158.174316 8047.950684 162.019653 44186.984375 163.023102 50363.496094 175.097183 16486.34375 187.097 9830.363281 204.082764 22567.382812 204.122879 748956.25 215.410126 8373.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016345730 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-5(2)4-7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=DBYZWPUDPKAERO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345730 SCANS=2703 55.585442 2910.044678 56.050308 31681.15625 62.013241 2762.994385 65.919777 2658.659424 67.59417 3053.439697 69.07077 3479.116943 70.066147 13906.69043 74.060562 7950.602051 86.097031 44730.777344 88.69146 3464.033447 91.26181 3271.672119 92.552841 8019.040527 102.055298 156343.59375 110.071388 4036.608887 112.112328 898937.0625 112.128662 4961.188965 116.070587 3703.275879 117.214592 3358.552246 122.070953 21450.771484 130.12262 86166.085938 142.393616 3748.558838 144.102386 5030.456055 145.105072 4739.495605 152.807892 4253.30957 158.058762 4622.901855 158.081879 18164.783203 158.090256 25426.476562 158.096252 25311.830078 158.117432 4968403.5 158.144958 33280.40625 158.151703 9509.222656 158.168411 3939.72876 175.097656 77947.546875 182.146759 3561.313721 187.097656 43558.046875 198.409836 3855.390381 204.08461 6735.547852 204.123291 552015.8125 204.154175 9218.791016 204.174866 12164.053711 208.615326 4444.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016345731 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-5(2)4-7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=DBYZWPUDPKAERO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345731 SCANS=2704 51.02095 6117.783691 54.03495 9184.826172 56.050491 20535.357422 58.066181 10095.264648 62.779411 5435.410156 68.013901 5779.084961 68.050507 27517.699219 69.058289 6242.161621 70.066017 14382.268555 74.060867 13659.707031 74.115158 5830.106934 86.060593 155904.890625 86.097054 26699.763672 92.554207 16525.609375 94.065613 74976.65625 99.834068 6999.601562 102.049217 9215.795898 102.055367 112091.507812 112.076057 91644.96875 112.104248 15431.68457 112.11235 597336.0 112.12043 9546.204102 115.68602 7858.934082 122.071449 9428.679688 130.086212 292948.15625 130.094345 4600.428711 130.122681 61416.125 140.070541 317722.03125 140.081833 8631.599609 157.125793 10605.180664 158.031067 15591.798828 158.045578 34778.351562 158.053864 94795.695312 158.05957 57817.867188 158.081116 14054945.0 158.102844 86687.804688 158.117157 3286250.25 158.138535 27121.253906 158.14386 18712.595703 175.096512 33115.996094 186.075851 95210.875 187.096878 26707.607422 204.046707 25259.763672 204.055695 16184.338867 204.086502 4324609.0 204.121796 326814.96875 204.173706 12265.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016345732 PEPMASS=212.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H13NO5S/c1-5(6(8)9)7(2)3-4-13(10,11)12/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11,12) INCHIAUX=JKELRECIHAGIKR-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345732 SCANS=2705 50.292549 26151.925781 57.058491 94761.03125 58.066132 92907.289062 70.066109 50846.761719 84.081444 99118.179688 85.089241 128163.679688 88.076317 57882.980469 92.551651 114101.585938 116.070953 328531.75 122.027069 844069.25 130.086044 182489.125 133.540543 37484.394531 166.02388 300171.40625 166.029739 265566.53125 166.053055 44386776.0 166.075653 210352.546875 166.082306 321458.34375 166.090698 111522.125 166.107452 57031.425781 212.05835 12859501.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345733 PEPMASS=229.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H13NO5S/c1-5(6(8)9)7(2)3-4-13(10,11)12/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11,12) INCHIAUX=JKELRECIHAGIKR-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345733 SCANS=2706 53.013821 11469.842773 53.015991 2663.208008 56.050659 3570.807129 57.055931 4863.589844 57.058681 10543.981445 58.06348 6579.609375 58.066509 18130.736328 61.650261 2338.456787 63.318699 2297.383545 67.636627 2469.529785 70.066078 3476.703125 72.900063 2900.031494 75.046463 2277.960693 77.974907 2613.640869 84.081337 3483.774658 85.088989 6534.365723 88.076736 3096.775146 92.549797 4025.782227 92.554718 3606.887695 98.09671 5642.780273 101.215027 2691.700439 105.051498 2716.191895 105.847031 3085.021484 112.187286 2318.253174 116.070793 23882.361328 122.026939 44087.679688 130.086166 10878.556641 144.080795 9274.786133 145.404449 2489.378662 165.019638 3051.991455 165.999176 4964.696777 166.015945 12094.055664 166.023849 32338.660156 166.0298 26094.46875 166.053101 4593318.5 166.076355 24412.142578 166.082214 31308.888672 166.090744 11951.980469 167.096359 3927.71875 212.015793 33526.808594 212.058426 5495067.0 212.091537 27350.390625 212.100616 35524.773438 212.113342 11403.450195 212.12471 8861.486328 229.134628 4937.640137 229.235352 3986.743164 229.271835 5964.094238 END IONS BEGIN IONS TITLE=CCMSLIB00016345734 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7,10H,1-3H3,(H,12,13)(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=VRCAVVBEPQDCLD-POZMTGOASA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345734 SCANS=2707 54.468288 3939.620605 55.01897 5053.37207 56.05032 94656.328125 57.25058 5031.352051 67.754539 3904.433838 72.045242 11872.124023 73.029297 8971.642578 74.060654 13614.185547 82.065727 274931.1875 84.044983 39508.046875 84.081352 97800.8125 86.060806 5626.537598 87.581093 4394.260254 88.295036 5171.233398 92.553131 8779.237305 100.039833 39440.230469 100.07605 391682.6875 102.048439 10908.988281 102.055321 239250.859375 102.060272 3497.818359 102.062408 6699.924316 105.07029 9991.044922 105.62072 4524.740723 110.060272 18634.697266 112.039627 25282.277344 112.07605 6855.344727 118.086143 6880.578613 128.070618 1864043.375 128.090149 15321.47168 130.049866 55733.859375 130.085831 11877.446289 142.086182 15676.673828 145.049484 33113.230469 145.084488 8031.538574 145.105759 7739.572266 146.081024 1744341.875 146.104141 7213.63916 156.065308 663382.0 174.075928 2733518.75 174.106613 17232.228516 174.926498 5386.727539 178.121674 10138.198242 188.091599 475118.65625 188.104813 7791.239258 192.086411 275663.1875 192.104492 7638.798828 216.085861 49236.132812 234.077881 9229.169922 234.096817 293612.65625 234.115753 4653.987793 234.146225 12687.958984 234.22139 58632.078125 236.39946 5182.410156 238.136108 5340.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016345735 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7,10H,1-3H3,(H,12,13)(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=VRCAVVBEPQDCLD-POZMTGOASA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345735 SCANS=2708 50.964882 7477.124512 53.290791 9261.199219 55.018909 15231.211914 56.050308 164017.296875 57.03429 20108.925781 57.834728 7991.797852 64.686569 7604.075195 72.04496 19837.070312 72.081581 15985.773438 73.029068 27932.236328 74.060547 9117.053711 82.065712 521015.4375 84.044968 66979.757812 84.081322 183429.171875 92.548782 11628.021484 92.553459 18437.169922 100.039612 61379.34375 100.076073 758818.625 100.081192 14944.75293 102.055344 443931.875 102.060753 9510.811523 110.060387 40487.011719 112.039726 51137.621094 118.086349 20759.486328 128.070602 3705681.75 130.049911 119633.21875 130.085968 33719.222656 142.08638 37745.992188 145.049652 65173.101562 145.0849 14491.636719 146.043457 11798.870117 146.056747 22726.117188 146.081024 3354723.25 156.065308 1456208.75 164.092972 9220.691406 173.823425 11216.570312 174.075912 5549803.5 174.106461 32489.3125 188.091537 1026457.0625 192.086456 541632.3125 192.104202 20317.878906 216.086411 109144.109375 234.077591 18371.664062 234.096848 582126.8125 234.116638 9869.368164 234.220764 36411.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016345736 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7,10H,1-3H3,(H,12,13)(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=VRCAVVBEPQDCLD-POZMTGOASA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345736 SCANS=2709 52.018539 2554.801025 55.018761 4812.21875 56.047852 5997.886719 56.050331 57906.960938 57.034409 8104.332031 57.070461 3306.617676 66.836708 3274.82666 72.045036 8552.930664 72.710297 3023.233154 73.029083 6138.472168 74.060631 5638.509766 82.065742 155603.296875 84.04493 24801.0625 84.08136 69272.414062 85.112137 2957.662354 92.549858 6627.477539 100.039726 19570.197266 100.07608 236515.046875 100.081207 4804.147461 102.048332 4117.70459 102.055321 137623.171875 102.060692 2789.533203 102.062218 4706.828613 102.658974 3104.365967 105.070107 14673.196289 110.06028 12982.696289 112.039948 15874.262695 117.069893 3582.846191 118.086502 8271.244141 122.096443 5183.211914 125.349747 4288.557617 125.780434 3307.145996 128.070633 1235498.875 130.049942 37612.554688 130.086151 12047.618164 130.977325 22853.888672 138.053589 4512.520996 141.572372 3466.428223 142.086365 15539.639648 144.079819 4275.07666 145.04924 24932.367188 145.083923 9699.579102 146.081039 1122585.375 152.068146 4622.500488 156.065308 503927.25 156.560287 3899.302979 162.019318 4411.475586 174.044434 11614.103516 174.075943 1813147.75 178.122345 12160.274414 188.035034 843868.5625 188.091476 341927.21875 192.086456 186319.53125 192.104477 6432.793945 216.086426 33966.050781 234.040405 507832.1875 234.096497 199847.109375 234.116028 3721.252686 234.1483 11244.619141 234.185349 4750.714844 234.22139 57489.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016345737 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7,10H,1-3H3,(H,12,13)(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=VRCAVVBEPQDCLD-POZMTGOASA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345737 SCANS=2710 50.901451 2274.060791 51.567451 2237.444336 55.018829 1965.394287 56.047611 2969.275146 56.050339 51648.921875 57.034309 5340.393555 68.186737 2463.453613 70.417892 2317.158203 70.56382 2159.450684 72.045219 6347.155762 72.081467 3241.706543 73.028992 3525.271729 74.060791 9124.976562 74.928139 2825.377686 82.065727 140259.34375 84.044991 22318.220703 84.081383 52045.6875 85.028992 3968.550049 90.05545 4259.692871 92.548492 5662.834473 92.554497 5833.716309 100.039703 15218.467773 100.069366 5867.645996 100.076088 209908.796875 102.055344 126211.804688 102.060516 3597.55835 105.070213 15300.088867 105.252319 2591.894531 110.060463 15835.49707 112.039757 14983.831055 117.070312 3562.505615 118.086388 4885.821777 122.096489 3522.460938 127.392059 2879.797119 128.070618 1077486.625 130.049698 29737.609375 130.086334 8995.283203 142.086105 11375.770508 143.831909 2951.181885 144.081024 5042.38916 145.049255 16124.164062 145.084213 11766.089844 146.056717 7930.283203 146.081039 992719.625 148.039627 3856.338623 156.065292 384273.375 174.044403 10231.235352 174.075928 1626737.75 178.122467 12297.25293 188.066833 4153.873535 188.091553 285858.84375 192.06842 2974.412598 192.086411 151250.328125 192.104431 5292.02832 216.086121 29513.205078 225.681183 2713.635254 234.077164 4966.742188 234.096664 162185.5625 234.147949 9171.09375 234.185806 7272.359375 234.221268 44405.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016345738 PEPMASS=256.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7,10H,1-3H3,(H,12,13)(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=VRCAVVBEPQDCLD-POZMTGOASA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345738 SCANS=2711 83.010773 8096.416992 83.060852 5061.516602 84.081177 5353.648926 88.69014 2154.369629 89.05983 2076.482422 92.553551 4597.839355 95.060753 18690.945312 105.070107 2834.446289 106.06308 4379.380371 108.078537 4649.681641 117.975769 2414.351807 121.065071 5006.783203 121.1828 1902.361328 124.036873 2996.766357 130.086456 2947.769043 134.057434 16658.738281 138.102264 3009.115234 150.052429 42418.132812 152.068039 90747.421875 152.080368 3014.4104 161.337341 2082.561035 162.075836 3238.459229 166.047363 25693.496094 166.133713 40216.105469 168.062759 28703.675781 174.075974 7901.242676 178.047394 16865.667969 184.057953 4482.044922 184.107986 7588.886719 192.062668 18604.994141 194.078629 14190.850586 196.057892 328871.0625 207.296463 2339.375 210.073044 7664.570312 210.12355 43087.0625 214.068649 2936.861328 220.05838 13664.887695 238.068222 518689.71875 256.078796 484138.1875 256.12738 74014.296875 256.152527 2437.699219 256.168793 4763.82959 256.227936 8996.853516 256.263641 6561.003418 256.299591 40076.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016345739 PEPMASS=256.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7,10H,1-3H3,(H,12,13)(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=VRCAVVBEPQDCLD-POZMTGOASA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345739 SCANS=2712 57.67672 1614.535522 61.289009 1846.553711 61.507931 1699.633179 69.22744 1958.078369 83.010803 4701.554199 84.081123 2024.550903 87.192848 2037.309204 95.060837 12372.015625 95.065948 2063.382568 105.070084 3620.646729 106.06282 2563.954102 121.06488 5797.817871 134.057404 6524.553711 139.585526 2383.720947 150.052307 16239.069336 152.068024 36091.441406 159.091522 2275.127441 162.076096 2650.939697 166.046844 6480.807129 166.133972 23526.207031 168.062958 10384.435547 174.07576 3183.512939 178.047256 6821.12793 184.107437 3185.715088 192.063187 8753.296875 194.078812 6245.936035 196.039001 2736.088379 196.057922 136892.75 196.076492 4601.225098 210.073761 3428.62207 210.123703 21482.681641 214.297531 2240.306641 220.058395 7445.231934 221.050201 2820.44873 221.117493 3307.840088 233.314758 1854.171509 238.068329 211075.328125 238.093185 4626.057129 256.078827 203241.515625 256.127838 31680.724609 256.225891 8694.117188 256.263489 6124.931152 256.299408 44827.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016345740 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=ZITNKEKNBZUSMU-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345740 SCANS=2713 51.600849 1911.063721 56.050369 7794.269531 58.14566 1891.661255 65.825287 2296.832764 65.828911 1980.578613 70.065842 8154.091309 71.852448 1905.334961 73.029022 3181.824951 80.675987 2982.056885 82.065727 32771.164062 92.553673 5520.178223 100.040062 2943.148926 100.076042 59538.453125 101.023567 42748.097656 102.05529 28957.802734 103.038948 3334.258545 116.07074 32991.117188 118.08651 5703.345703 128.050735 8832.996094 128.070602 1395426.875 128.090164 10279.894531 135.043671 11760.415039 146.044235 3725.221924 146.081009 430411.1875 152.070419 2513.13916 156.101532 2907.182861 157.10524 4900.976562 174.075897 455993.25 192.068375 5674.992676 192.086365 213010.96875 192.104416 5653.030273 203.055038 8001.94043 246.096817 305014.90625 246.123413 5414.672363 251.012695 2507.988281 251.488159 2581.179199 292.102234 337130.78125 292.2276 15405.645508 292.25827 3695.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016345741 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=ZITNKEKNBZUSMU-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345741 SCANS=2714 50.248909 1822.452515 50.80555 1771.469482 54.25732 2293.561279 56.050491 6792.447754 66.34874 1890.716919 70.065826 5949.894043 79.292381 2132.566895 82.06559 31561.013672 82.955467 2783.248535 90.328056 2003.317993 92.548309 5221.855957 92.553963 4790.404785 100.039818 2370.914307 100.07605 47041.210938 101.023643 31414.4375 102.055283 18188.626953 107.773651 2379.244873 112.03701 14348.330078 116.070679 24763.431641 119.034042 3283.755127 128.070557 1176873.75 128.090179 8089.925293 135.044449 5846.882324 146.043915 2729.789551 146.080978 335499.03125 152.069916 3727.058105 154.295593 2593.330322 174.075836 373997.40625 192.06813 4996.51709 192.086304 167093.265625 192.104156 3570.232422 194.110916 2371.159668 203.055161 5737.549316 216.499832 2313.414307 220.057907 23645.542969 227.499527 3082.858887 230.075806 2755.668945 246.072784 35286.714844 246.096405 226989.5 271.410797 2627.1521 292.054169 9835.119141 292.077606 663386.0 292.103119 144232.28125 292.191986 2768.418213 292.226013 21066.167969 292.261139 4764.864746 293.892761 2496.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016345742 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=ZITNKEKNBZUSMU-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345742 SCANS=2715 53.597431 1753.494629 56.050362 4190.062012 67.782593 1802.115234 70.065651 4396.791504 82.065773 17782.212891 85.21257 2156.415039 88.222603 2090.069092 92.55278 7134.211914 100.039879 2096.771484 100.075974 33701.6875 101.023659 25305.599609 102.055496 13985.378906 116.070869 17304.933594 118.086311 4012.530518 121.065086 3569.46875 128.051193 4140.350098 128.070602 731325.8125 135.044266 4029.962402 146.068802 3103.686035 146.081055 252106.6875 152.070221 2101.05542 158.030334 3444.224609 174.063751 4150.221191 174.075897 312335.84375 176.039627 6612.523926 188.065399 3344.1604 192.06839 3552.725098 192.073425 2867.097656 192.086365 148725.109375 192.104309 4302.966797 203.054672 3899.692139 219.781998 2517.335938 246.07106 4739.588867 246.096863 145038.828125 268.823425 2335.399658 292.102173 201905.390625 292.226532 14814.294922 292.261139 4938.103027 END IONS BEGIN IONS TITLE=CCMSLIB00016345743 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=ZITNKEKNBZUSMU-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345743 SCANS=2716 56.050339 5025.23291 65.094681 1940.126831 66.086121 1876.717896 66.642738 2251.597412 70.065727 4498.947266 80.714973 1902.138184 82.065857 21920.554688 86.589233 2217.941406 92.551369 3094.659668 97.784058 2050.125488 100.039597 3449.287598 100.076187 46240.957031 100.082573 1680.437988 101.023666 25796.074219 102.055237 16876.732422 116.070877 20375.091797 128.050781 6784.961914 128.070648 899265.75 128.09021 6947.611816 135.044083 3992.996338 146.044098 2917.332031 146.08107 298724.75 166.032349 2260.261963 174.075974 303652.03125 188.066605 2288.283447 192.068161 3025.262451 192.086517 130303.054688 192.104187 5612.072754 203.054596 5384.135254 227.29303 2262.130615 246.07843 4621.864258 246.096909 214938.515625 246.123459 5082.686035 246.221573 2926.476318 274.621857 2295.107666 284.923157 2411.922607 292.102753 212701.859375 292.227356 16015.989258 292.261658 4895.790527 END IONS BEGIN IONS TITLE=CCMSLIB00016345744 PEPMASS=314.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=ZITNKEKNBZUSMU-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345744 SCANS=2717 67.35463 2630.722412 78.519753 4812.037109 84.081177 3440.853027 92.55352 13487.998047 93.190117 2831.680908 112.036987 6325.808594 124.036713 13378.943359 128.070572 11040.947266 134.057556 7580.212891 137.059357 11528.432617 141.015671 79562.148438 150.052231 31527.738281 154.024002 5316.245605 168.062866 39604.90625 174.07576 4452.384766 186.012344 2958.271729 191.461563 2669.101318 196.057907 122545.367188 196.076355 4283.082031 197.041855 328043.8125 206.078247 17478.369141 214.068222 73006.46875 214.085968 2316.91333 222.094711 19751.121094 224.052872 47829.84375 224.088928 11167.210938 225.036301 29888.423828 227.053131 4067.652344 241.054977 9000.62207 242.063049 408927.25 252.084152 6390.755859 268.075836 28037.595703 268.103821 24410.544922 279.230804 3238.847168 297.277527 4675.426758 314.00708 16934.435547 314.083954 2187785.25 314.159821 15114.106445 314.179901 4564.507324 314.306305 4838.373535 314.3367 4055.906738 END IONS BEGIN IONS TITLE=CCMSLIB00016345745 PEPMASS=314.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=ZITNKEKNBZUSMU-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345745 SCANS=2718 52.586632 2179.86084 56.648411 1635.8927 57.578011 1706.569214 64.176743 1979.91272 67.032417 1594.217529 73.837936 2104.3479 82.558617 1809.590576 82.64502 2155.899414 92.550056 4102.366699 103.123268 2192.357178 120.219597 2206.169922 124.036812 3394.865479 124.879539 2040.950073 137.060135 3279.445312 141.016037 14460.459961 141.025513 2384.309814 150.052734 4702.057129 168.062698 4604.235352 182.063171 3449.069092 196.057892 19884.357422 197.041885 48136.476562 206.078369 3850.691895 214.068237 9933.140625 221.092239 3558.221924 222.095062 15077.068359 224.052582 5751.987793 225.036484 2384.439209 225.361801 2568.010986 242.062943 64288.523438 267.098145 2442.557129 268.080658 3435.518799 268.101898 27753.287109 268.300415 4742.730957 279.231781 4359.689453 297.277649 6444.638672 314.083923 360553.0625 314.304199 9381.371094 314.339905 3894.835449 END IONS BEGIN IONS TITLE=CCMSLIB00016345746 PEPMASS=314.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)(H,16,17)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=ZITNKEKNBZUSMU-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345746 SCANS=2719 50.913589 1651.841309 50.96833 1783.137085 52.619148 2008.75708 55.923981 1743.713135 60.718819 2262.058838 63.09005 1756.39856 80.27887 2622.885742 89.957283 2056.154541 92.55381 6653.520996 98.250816 2155.408691 124.036942 5729.26416 133.913666 2444.384521 137.059525 4949.773438 141.015778 22272.933594 150.052567 6328.641113 152.570557 2363.753174 168.06282 9005.00293 196.057938 33197.589844 197.041962 88849.382812 206.078445 8598.461914 214.068207 21991.203125 222.095612 16340.960938 224.052216 11884.003906 224.088165 2741.104736 225.036606 6313.13916 241.056198 2858.694336 242.063126 102601.078125 268.077606 7412.701172 268.102264 24445.171875 277.549255 2393.235107 279.232239 3102.612061 288.640747 2230.382812 297.243805 2519.849854 297.278351 5069.915039 314.084076 586591.8125 314.15979 3864.177002 314.279297 3944.906006 314.309906 4093.582275 314.340393 5041.89502 320.491669 2752.40918 END IONS BEGIN IONS TITLE=CCMSLIB00016345747 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14) INCHIAUX=FNGJTABQXBMNQC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345747 SCANS=2720 77.039413 229917.90625 79.054787 286627.53125 84.265877 72009.554688 92.549606 378400.4375 92.556152 124001.5625 102.055023 120220.289062 103.054558 256655.203125 105.051537 117014.015625 105.070198 48997468.0 105.084923 346118.03125 146.09549 77584.703125 148.111877 12273853.0 194.098892 210992.453125 194.117477 14520513.0 195.053375 79315.507812 197.848801 102953.5625 208.299377 80993.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016345748 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14) INCHIAUX=FNGJTABQXBMNQC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345748 SCANS=2721 51.023911 508310.59375 54.818871 252190.0625 59.263531 285895.40625 66.131012 283761.96875 71.785393 289007.8125 77.034943 257921.546875 77.039223 1084922.875 79.054893 1652928.625 91.054718 14157155.0 92.55175 797177.0625 95.049744 519811.1875 102.055542 1538275.375 103.043938 340888.75 103.054741 1553228.25 105.042679 344597.53125 105.055496 2635592.5 105.070198 411341536.0 105.081558 2110567.0 105.084953 2617718.75 105.089188 1175127.875 108.080612 327359.46875 121.064957 1230317.75 131.085403 384817.1875 146.096558 735374.8125 148.111862 96512200.0 194.117355 116258592.0 194.153671 1043690.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345749 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14) INCHIAUX=FNGJTABQXBMNQC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345749 SCANS=2722 50.01614 88308.875 51.02401 113686.6875 77.039391 275803.40625 79.054878 451234.40625 90.789864 78350.546875 91.054863 93725.609375 92.548073 180667.484375 92.554352 289485.875 95.049728 140087.34375 102.049202 76620.875 102.055603 385277.25 103.054321 499650.59375 105.04332 96369.070312 105.047249 135917.90625 105.055603 641691.125 105.070221 92544544.0 105.081993 258434.03125 105.085037 634529.125 105.101517 113882.84375 141.1745 103128.921875 146.096466 248796.28125 148.111893 23448090.0 194.117432 27395916.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345750 PEPMASS=216.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14) INCHIAUX=FNGJTABQXBMNQC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345750 SCANS=2723 53.039268 1881.053345 81.034088 143727.65625 83.060966 77869.53125 83.065948 4010.669922 88.021927 4771.652832 91.054787 8937.494141 92.552681 5523.628906 95.060944 26750.736328 96.339104 1765.264526 97.874573 1882.425659 97.898499 1817.036011 98.28669 1755.158936 105.070229 26340.316406 112.087212 9819.525391 122.096649 5702.491699 124.086983 4093.015869 134.026947 14380.40918 134.086517 2556.658936 134.096268 75566.96875 134.10672 1939.229004 144.078781 3101.039307 158.10022 2864.820801 160.075623 13862.583008 174.090927 3595.372559 175.094894 6410.116699 188.129028 2788.061279 198.077103 2658.710449 199.085129 2858.210449 201.103394 2096.613037 207.612808 2596.421143 214.134781 2647.833496 216.068024 3318.257324 216.081604 4541.119629 216.099808 303261.78125 216.12175 46418.117188 216.149063 368937.34375 216.194885 6706.442383 216.231842 4595.341797 END IONS BEGIN IONS TITLE=CCMSLIB00016345751 PEPMASS=216.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14) INCHIAUX=FNGJTABQXBMNQC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345751 SCANS=2724 58.065948 2538.207031 59.75824 1546.847656 71.086288 3524.914551 72.081596 8828.933594 75.010437 1668.459106 75.951714 1688.35144 81.033989 9474.124023 83.060898 14269.092773 84.081459 1940.477173 86.060562 16486.388672 86.096832 3926.09082 87.040176 2300.351562 87.044632 23317.457031 91.054764 6947.433105 92.550468 5037.151367 95.060677 6755.125 97.923561 1724.53894 103.424652 1656.065796 104.071182 13123.8125 105.070236 7181.812988 114.127617 3003.865234 114.73465 1811.129028 117.470039 1688.660278 124.087158 3600.171631 130.086639 4457.19873 130.15921 7362.043945 134.096405 32986.199219 141.063736 1725.164185 143.153931 4128.777344 144.079544 3662.300537 157.076309 4861.624512 157.097015 10779.701172 157.17009 6242.79834 170.190384 2530.535156 174.091415 8082.539551 175.094788 44495.832031 175.691925 2013.26123 177.159561 7092.645508 188.128799 2150.072266 193.509003 1825.742188 198.18483 4235.969238 199.044769 4843.466309 199.439423 1955.026123 216.099487 252335.84375 216.11734 10796.078125 216.148239 104800.914062 216.195297 149880.109375 216.243958 2563.632812 225.206833 2178.526855 228.135498 1860.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016345752 PEPMASS=249.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C13H16N2O3/c1-8(13(17)18)14-5-4-9-7-15-12-3-2-10(16)6-11(9)12/h2-3,6-8,14-16H,4-5H2,1H3,(H,17,18) INCHIAUX=RQZVKYNESZRBCP-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345752 SCANS=2725 50.01701 11333.734375 53.594429 12390.228516 55.770729 11180.833984 64.39489 14349.22168 72.44413 13112.949219 74.060768 22252.248047 75.823143 16151.645508 82.649788 13624.519531 92.549797 50219.171875 92.555077 17928.324219 102.055206 147157.921875 105.07 23380.085938 110.736618 13690.47168 115.054153 103474.0 117.05777 48307.417969 123.19883 16677.6875 132.080627 231730.796875 133.064621 41489.292969 134.059784 125994.273438 142.065201 41403.246094 143.07338 25623.972656 148.075455 1386203.0 159.067139 40859.171875 160.016296 31023.677734 160.031708 37003.671875 160.047638 183944.359375 160.053818 136003.328125 160.075424 28257388.0 160.097351 185153.03125 160.102936 203890.6875 160.11142 78200.96875 160.118042 35635.859375 160.127274 40423.304688 160.141251 17930.488281 160.845108 16145.655273 237.774521 15028.216797 238.748062 15736.287109 249.122894 740210.625 249.142502 17346.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016345753 PEPMASS=271.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C13H16N2O3/c1-8(13(17)18)14-5-4-9-7-15-12-3-2-10(16)6-11(9)12/h2-3,6-8,14-16H,4-5H2,1H3,(H,17,18) INCHIAUX=RQZVKYNESZRBCP-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345753 SCANS=2726 54.22496 3445.646484 67.48671 3983.686523 67.775597 7266.324707 72.008133 3799.611328 76.622368 4085.848389 83.735626 4031.931152 92.548668 9315.799805 92.554558 9013.769531 94.094727 3954.587402 112.037102 156156.90625 114.102707 18365.988281 124.036903 356349.78125 135.002686 265328.84375 160.075439 165850.53125 166.11969 4277.414551 170.833206 4050.908203 171.161255 6056.711426 174.090927 10819.509766 182.057404 117583.71875 199.06459 4710.896484 199.083908 289236.53125 199.103012 8101.128906 200.066833 4821.549805 203.647949 4312.240723 212.236481 7623.151367 225.099274 15266.599609 253.093506 21303.279297 271.0271 6516.676758 271.044281 15399.898438 271.104736 2165916.25 271.15271 27823.298828 END IONS BEGIN IONS TITLE=CCMSLIB00016345754 PEPMASS=198.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11) INCHIAUX=VHYQDLYSULDZSO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345754 SCANS=2727 54.552021 9356.357422 56.56913 9020.957031 64.755798 8781.948242 70.065857 144247.4375 70.069054 11645.662109 71.074272 29192.726562 81.034157 10146.506836 81.965683 9214.361328 84.61702 10457.729492 90.189667 11161.673828 92.550293 11253.230469 102.055443 21388.591797 108.005447 12312.169922 108.011658 1004708.125 108.020447 12690.205078 108.022087 12204.166992 109.005203 20868.544922 116.070999 17929.855469 122.99913 9096.185547 134.02713 228637.828125 134.03688 30859.388672 151.135818 17024.980469 151.976013 10758.327148 151.990067 18391.414062 152.004562 34287.863281 152.011826 109013.882812 152.017014 69046.890625 152.037338 16016349.0 152.046494 964605.8125 152.063507 116450.367188 152.070709 53199.835938 152.091553 20420.332031 152.117737 33651.847656 152.947052 15125.525391 198.042465 1939562.25 198.123093 19030.308594 198.220612 17188.886719 217.894516 10951.993164 END IONS BEGIN IONS TITLE=CCMSLIB00016345755 PEPMASS=215.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C5H11NO5S/c1-4(5(7)8)6-2-3-12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11) INCHIAUX=VHYQDLYSULDZSO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345755 SCANS=2728 50.191231 1946.574463 58.066151 2403.276123 58.48933 1805.074951 65.998947 1699.03186 70.065948 7431.106445 92.551048 2831.942871 94.131531 2065.209229 108.011589 37241.261719 109.102386 2409.095459 124.022507 2918.303223 125.026314 3539.03833 131.08934 2346.69043 134.026672 9229.94043 150.315781 2246.253662 152.03743 1477988.125 152.046478 28289.074219 152.057312 10044.942383 152.062698 12085.988281 152.077499 2797.766602 166.052979 3270.499023 167.056793 26350.410156 168.048279 59659.660156 169.051727 326793.90625 179.105911 3140.601074 198.042862 1161097.625 198.058517 10105.921875 198.071747 11205.365234 198.080002 8402.016602 200.09346 2604.646973 215.057083 115353.578125 215.117691 81387.992188 215.192398 22042.347656 215.254822 6166.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016345756 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17) INCHIAUX=BGXZBALMOFWVRC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345756 SCANS=2729 51.224812 2166.284424 54.45583 1768.982178 55.931171 2156.352295 56.050121 2888.727295 57.070911 1797.992432 60.91824 1901.275024 68.195778 2140.040527 74.0606 4678.769531 74.523514 2108.130859 77.84935 2186.490234 86.089211 2852.871826 86.096977 163698.390625 91.054932 3093.257568 92.553307 7176.932617 94.876572 2181.496338 96.957733 2239.142334 102.049179 3550.187988 102.055298 45353.519531 103.058746 7827.937012 115.054329 3988.763184 116.057907 2377.104736 117.057793 2479.791748 117.069794 7494.141113 118.065369 6754.103027 127.131409 2920.059814 130.367218 3043.170898 132.08078 146089.234375 132.088974 2686.014893 134.059921 11018.719727 143.072403 7058.86377 144.057068 14494.432617 144.061829 10397.948242 144.080673 2233648.0 144.099503 15277.264648 144.104141 17741.630859 144.110992 4960.443848 148.075455 38664.394531 159.067642 8837.767578 160.075516 1082781.25 160.102692 7209.319336 162.054932 3311.0271 162.075012 5094.634766 171.079865 5754.401855 172.134048 6303.522461 173.136597 23213.251953 174.091171 272677.0625 175.062851 6344.603027 175.09462 1051397.375 175.126007 8038.631348 187.086853 15147.375977 188.070755 7710.818848 191.117538 6369.20459 192.122086 23549.044922 205.097244 4382.949219 233.092148 3634.541992 233.128403 60378.414062 233.164246 143850.015625 233.211151 4009.182617 247.557739 2952.994385 END IONS BEGIN IONS TITLE=CCMSLIB00016345757 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17) INCHIAUX=BGXZBALMOFWVRC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345757 SCANS=2730 56.050259 753149.0 63.02425 305959.6875 68.327057 239546.6875 74.06073 1235449.875 75.154129 232949.046875 77.945831 236569.484375 79.835693 247512.390625 83.561432 241760.0 91.054787 281879.0625 92.550499 732261.375 102.055328 7190204.5 102.061913 203832.9375 115.05426 979885.3125 116.070953 310829.71875 117.057983 410505.375 117.069832 2006346.875 118.065292 1808500.875 132.080734 35014132.0 143.072968 1227984.5 144.043762 918586.875 144.050522 1309517.375 144.057175 3984209.0 144.062073 3020216.75 144.080688 537963136.0 144.099625 2475042.5 144.104446 3440139.25 144.111343 1223608.0 144.124786 332508.75 144.130173 415623.625 145.064774 543124.25 233.109238 186628.078125 233.128098 13178807.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345758 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17) INCHIAUX=BGXZBALMOFWVRC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:2659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345758 SCANS=2731 52.688808 1623.728149 53.59938 1423.438354 58.095329 1430.203491 61.70982 1533.296875 70.215813 1998.776978 93.979393 1821.238037 94.072617 1759.946655 98.096642 7290.17041 102.055054 4445.552246 132.080658 8555.852539 132.521942 1641.78186 133.006348 1999.133301 144.068893 2946.85376 144.080658 104215.445312 144.101532 28938.357422 174.09108 18915.085938 175.094254 4325.17334 188.070923 6288.154785 194.207123 2253.683838 231.129181 2062.385254 233.127823 7042.161133 233.149277 5318.735352 233.208832 3565.873535 END IONS BEGIN IONS TITLE=CCMSLIB00016345759 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17) INCHIAUX=BGXZBALMOFWVRC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345759 SCANS=2732 58.711521 1494.247925 62.42091 1670.110352 72.081268 6868.748535 74.173897 1696.793945 76.215584 1907.849121 81.034103 2320.039062 81.925346 2095.734863 83.078217 11190.448242 85.093613 6660.078125 86.096916 2146.746338 92.550293 4583.633301 95.077942 33679.253906 105.070251 34296.746094 112.075706 2836.32666 112.104347 11115.973633 113.079224 4104.901367 119.019417 1953.499023 122.096497 35790.117188 130.086487 2457.311768 131.071213 1786.860107 131.08963 5354.940918 141.073959 3382.67627 143.072708 2472.417725 144.080978 29486.365234 148.111969 12149.560547 159.067719 13576.930664 160.075378 12158.435547 162.0914 4280.305664 173.099701 10168.09375 174.091171 503802.375 175.09462 99163.914062 180.483337 2016.622925 188.070023 3241.894287 191.111389 7763.863281 194.117661 4044.142578 201.09491 4365.627441 216.101685 16881.693359 233.128494 15982.236328 233.16423 4721.469727 233.209564 4132.849121 END IONS BEGIN IONS TITLE=CCMSLIB00016345760 PEPMASS=255.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17) INCHIAUX=BGXZBALMOFWVRC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345760 SCANS=2733 58.754162 1628.067749 60.55867 1708.661743 83.063957 1864.994751 85.062523 2067.335693 85.610786 1871.680664 92.550873 14107.191406 98.082817 1694.246216 112.037148 31151.851562 117.985619 1954.499268 119.052422 6618.093262 124.036942 78905.9375 124.046013 4051.083008 124.075684 2925.261475 144.080826 23578.310547 152.069275 3226.112793 164.070282 2813.195557 166.062256 11201.415039 183.089157 20071.072266 184.092804 4310.75 210.114853 2960.450684 214.094559 6626.674316 214.252365 3291.246582 216.097992 1897.314819 224.094925 6437.975098 238.147369 3174.019043 255.109756 389077.65625 255.192474 6587.439453 255.286987 2112.733154 273.750549 2029.747559 END IONS BEGIN IONS TITLE=CCMSLIB00016345761 PEPMASS=255.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,14-15H,6-7H2,1H3,(H,16,17) INCHIAUX=BGXZBALMOFWVRC-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345761 SCANS=2734 53.69495 16259.397461 63.77718 23335.210938 75.862793 15420.87207 92.54882 26214.703125 92.553467 25617.810547 94.06546 42056.925781 106.546143 17839.984375 112.037163 878692.375 120.932312 18036.525391 124.036957 2328016.25 125.585609 17006.306641 127.821083 17506.798828 144.080627 732873.625 166.062286 225403.8125 183.089142 567324.25 195.122498 18237.927734 209.105225 39311.605469 214.066101 29958.119141 237.098877 33476.324219 255.055038 72701.6875 255.10997 10696028.0 255.181808 42880.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016345762 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(11(14)15)12-7-6-9-2-4-10(13)5-3-9/h2-5,8,12-13H,6-7H2,1H3,(H,14,15) INCHIAUX=MHXZKWOQLNBUJD-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345762 SCANS=2735 51.024139 2315.443604 55.018871 1925.322632 58.050671 1882.636841 65.039299 2474.344482 71.978821 2995.172119 71.982773 79257.703125 77.039307 7871.036621 85.019096 57991.21875 86.015419 34425.988281 90.055344 3447.135498 91.054619 33314.683594 92.550621 7906.684082 93.070343 96418.75 95.049377 14369.958984 99.634659 2591.948486 103.054466 47560.972656 121.025833 8210.172852 121.030418 3259.200439 121.041359 13878.573242 121.04641 41676.140625 121.064857 6089102.0 121.082779 43195.59375 121.08828 15502.263672 121.093597 9202.116211 121.098671 9129.78125 121.107536 4124.769043 147.180969 2862.716797 148.033875 9189.768555 164.106796 76696.265625 210.112091 475717.25 210.194916 5245.939941 220.024933 2613.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016345763 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(11(14)15)12-7-6-9-2-4-10(13)5-3-9/h2-5,8,12-13H,6-7H2,1H3,(H,14,15) INCHIAUX=MHXZKWOQLNBUJD-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch2_P2_E6.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345763 SCANS=2736 55.025162 2873.573242 57.070808 2564.487061 58.065979 11629.621094 60.27898 2745.616943 71.086327 9360.338867 74.097183 10974.731445 77.03949 3477.380127 78.616371 2313.884033 83.060989 21150.462891 86.097214 4737.904785 91.054657 22115.349609 92.553368 3001.427734 93.070343 38559.261719 95.050453 8046.239746 95.060806 148472.828125 96.215752 2570.585938 98.06044 3424.706299 103.054573 16739.796875 104.071091 8622.761719 105.070137 30755.589844 107.049583 10300.376953 112.087212 25017.398438 114.128059 30464.669922 116.070663 20727.363281 119.049263 14078.564453 121.04673 14074.743164 121.050797 15194.608398 121.064911 2504258.0 121.083153 18018.457031 122.027168 7156.10498 128.070892 5309.402344 128.143677 15311.599609 136.047577 6800.147949 137.049973 11619.529297 137.05954 209843.515625 138.103226 15251.685547 140.02623 6100.148926 140.037445 214755.140625 151.039215 7165.041992 151.075012 22803.179688 152.066956 5633.725098 152.078537 66365.773438 153.074142 3346.823975 163.058472 6232.473633 164.106812 36583.410156 164.118454 7920.637207 164.133514 5552.66748 165.054001 7223.317383 169.105621 4795.783203 174.10228 13069.75 192.113632 19531.041016 193.122849 3611.276611 210.072403 4886.266113 210.120193 1283995.5 210.150574 46248.347656 210.16507 4920.463379 210.177673 7702.835449 210.19577 151603.96875 210.215775 4803.970703 END IONS BEGIN IONS TITLE=CCMSLIB00016345764 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H31NO2/c1-3-4-5-6-7-8-11-14(2)17-16(15(18)19)12-9-10-13-16/h14,17H,3-13H2,1-2H3,(H,18,19) INCHIAUX=UGRIUCOQUIVRNH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345764 SCANS=2737 50.198711 3094.538818 51.18293 3920.333496 56.863739 3681.756348 57.07077 31135.599609 63.945728 3689.800049 64.707497 3536.719482 65.392647 3382.377441 69.801453 3572.094727 71.086243 33133.917969 75.485321 3374.126221 78.113777 3734.980225 82.15538 3708.838623 82.180252 4012.443359 84.081337 587075.25 85.101707 43268.117188 92.552856 16937.095703 113.059624 5541.039551 123.075127 4659.026367 124.086983 17902.267578 125.09037 15021.587891 130.078751 10879.349609 130.086197 561447.6875 173.201691 5783.013184 182.766083 4224.811523 224.236862 74553.101562 229.264221 14313.9375 270.146698 27589.568359 270.242371 867422.75 271.274048 6046.375488 END IONS BEGIN IONS TITLE=CCMSLIB00016345765 PEPMASS=218.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCS INCHI=InChI=1S/C12H27NS/c1-3-4-5-6-7-8-9-12(2)13-10-11-14/h12-14H,3-11H2,1-2H3 INCHIAUX=NYAQUMMWVWIZBF-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345765 SCANS=2738 51.662991 53292.082031 54.04715 68854.609375 57.070759 1014690.125 61.01149 1494017.25 71.086311 1063483.75 78.033539 101972.203125 78.037857 1840412.625 85.101768 1710108.625 88.450493 67401.765625 89.663261 69049.414062 92.553108 219050.046875 129.309204 59526.019531 134.297531 63492.777344 147.505356 60961.515625 152.257462 63975.65625 152.62381 77667.203125 158.190186 1960533.5 158.202347 138073.765625 181.606964 64946.039062 184.2061 103521.992188 197.423615 89057.484375 215.536423 68955.203125 218.193451 16986156.0 218.237976 326640.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345766 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-9-11(2)14-12(10-17)13(15)16/h11-12,14,17H,3-10H2,1-2H3,(H,15,16) INCHIAUX=IAAVINGPAUXSRH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345766 SCANS=2739 57.070759 2913319.5 58.995571 372756.59375 63.44165 220824.09375 66.799583 198333.109375 71.042473 256102.34375 71.086288 2735108.25 76.022308 1388530.75 85.101738 3589807.75 86.99044 928236.0625 92.55088 374790.84375 99.117104 261775.515625 101.851242 251211.171875 105.000732 2617038.25 111.726761 263548.8125 114.662132 259336.703125 122.027107 22970850.0 182.763855 239722.984375 192.98999 220736.015625 216.178589 420738.5 262.183105 23189726.0 265.60141 284730.53125 277.874878 262618.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345767 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-9-11(2)14-12(10-17)13(15)16/h11-12,14,17H,3-10H2,1-2H3,(H,15,16) INCHIAUX=IAAVINGPAUXSRH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345767 SCANS=2740 53.868019 154292.21875 57.068169 256660.328125 57.070751 3072759.0 58.995811 318988.3125 71.086212 3351207.25 72.575409 138600.875 76.022179 2098653.25 84.694763 188921.234375 85.101677 4201053.0 86.990448 862921.9375 92.551773 723481.25 99.117622 188489.203125 105.000809 4178602.5 122.027069 25565428.0 124.377052 159540.234375 158.190353 241401.9375 187.915131 142893.21875 190.755966 160088.859375 206.697159 190498.0625 216.177368 467521.71875 245.154907 240777.59375 246.279022 174566.109375 262.183105 22710682.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345768 PEPMASS=215.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCN INCHI=InChI=1S/C13H30N2/c1-3-4-5-6-7-8-10-13(2)15-12-9-11-14/h13,15H,3-12,14H2,1-2H3 INCHIAUX=RIZXWYNUXIISNT-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345768 SCANS=2741 53.81131 33447.585938 54.583019 10900.275391 55.34182 12496.582031 57.05862 19213.636719 57.07066 117045.835938 58.066002 1558877.75 58.06855 16800.210938 60.875679 13087.68457 70.882973 13073.572266 71.086243 109551.898438 72.081383 17372.046875 72.782959 14040.563477 75.092377 290616.3125 84.081963 17927.189453 85.101692 135563.828125 88.643883 15031.75 92.551826 84945.570312 118.631447 13028.883789 157.84848 14576.560547 158.19014 250242.59375 170.190186 215056.46875 184.206345 63644.351562 198.183243 60295.097656 198.192337 34053.089844 198.221481 8685917.0 198.259262 60594.144531 213.232635 19159.296875 215.204819 91679.25 215.21434 74184.015625 215.247986 15311066.0 215.290924 102915.007812 215.31488 20751.074219 227.132996 15666.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016345769 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H38N4O2/c1-5-6-7-8-9-10-12-15(2)22(4)18(20-3)21-14-11-13-16(19)17(23)24/h15-16H,5-14,19H2,1-4H3,(H,20,21)(H,23,24)/t15?,16-/m0/s1 INCHIAUX=DBSHMPMAAILTMR-LYKKTTPLSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345769 SCANS=2742 52.215988 97543.820312 57.070751 176222.390625 67.351303 95564.875 70.065887 2627493.5 70.936096 97538.695312 71.060989 304403.21875 72.077881 185333.296875 72.081497 2048967.0 73.675484 99003.65625 83.995033 104192.914062 85.101624 137122.296875 85.825348 146735.203125 87.945198 100068.28125 88.081841 112530.617188 88.087479 5216019.5 88.092049 64624.257812 88.093102 156841.21875 92.548912 298757.78125 92.554939 191036.296875 97.076378 419020.34375 97.133873 117033.109375 98.060577 258587.46875 112.08725 188701.625 113.071243 745864.125 114.102631 357010.75 115.086746 1442194.375 116.070923 3298193.25 140.11824 255159.84375 141.102127 631976.75 142.13385 1629247.375 156.981125 112399.210938 158.092987 780970.8125 158.128662 9082807.0 158.147781 152801.6875 158.189682 542514.9375 168.112808 178996.6875 173.196899 112389.59375 186.123688 629243.375 202.142334 249248.5 210.221985 580442.1875 212.23703 6089372.0 237.232056 190098.1875 243.059662 126611.015625 253.225784 283896.1875 254.258362 1922426.625 255.242477 1866549.625 256.198975 180600.71875 256.226685 6479952.0 298.248322 1509824.75 298.280273 204498.5625 299.316315 977217.5 325.295349 192861.25 343.306244 40458620.0 343.392761 345824.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016345770 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H38N4O2/c1-5-6-7-8-9-10-12-15(2)22(4)18(20-3)21-14-11-13-16(19)17(23)24/h15-16H,5-14,19H2,1-4H3,(H,20,21)(H,23,24)/t15?,16-/m0/s1 INCHIAUX=DBSHMPMAAILTMR-LYKKTTPLSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345770 SCANS=2743 55.826519 11440.671875 56.68652 10873.095703 57.070782 21673.527344 70.065857 309562.9375 71.061043 31007.224609 72.044853 15058.18457 72.078018 17804.066406 72.081543 268454.21875 82.681313 13700.573242 85.101669 25803.787109 85.8255 18350.986328 88.076347 16919.316406 88.087463 683171.4375 88.091858 7657.483398 88.093132 18498.492188 92.549988 30290.792969 97.076523 64142.71875 98.060722 27273.009766 112.087212 28241.744141 113.071198 96014.632812 114.102463 46708.164062 115.086777 144955.765625 116.07077 445475.1875 140.117752 29366.933594 141.065247 15855.1875 141.102173 90916.015625 142.133759 221872.4375 147.082001 14723.858398 158.093002 100399.679688 158.128647 1108807.125 158.148102 18804.634766 158.189896 96623.664062 168.112366 25513.746094 180.597076 12460.823242 186.123688 82159.820312 203.150345 29591.921875 210.221191 67772.734375 212.237 772179.375 237.232788 19336.027344 238.216019 18243.207031 248.564148 12242.067383 253.227631 27615.234375 254.258514 248450.703125 254.28331 24636.519531 255.242813 216713.296875 256.199341 29156.476562 256.226654 821146.8125 272.775055 14184.246094 298.248932 147913.25 299.315887 141527.296875 325.295349 44044.226562 343.306213 4965093.0 343.39267 36474.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016345771 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-5-6-7-8-9-10-12-15(2)22-16(17(23)24)13-11-14-21-18(19-3)20-4/h15-16,22H,5-14H2,1-4H3,(H,23,24)(H2,19,20,21)/t15?,16-/m0/s1 INCHIAUX=QOTRCEGTGMGBIC-LYKKTTPLSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345771 SCANS=2744 52.215988 97543.820312 57.070751 176222.390625 67.351303 95564.875 70.065887 2627493.5 70.936096 97538.695312 71.060989 304403.21875 72.077881 185333.296875 72.081497 2048967.0 73.675484 99003.65625 83.995033 104192.914062 85.101624 137122.296875 85.825348 146735.203125 87.945198 100068.28125 88.081841 112530.617188 88.087479 5216019.5 88.092049 64624.257812 88.093102 156841.21875 92.548912 298757.78125 92.554939 191036.296875 97.076378 419020.34375 97.133873 117033.109375 98.060577 258587.46875 112.08725 188701.625 113.071243 745864.125 114.102631 357010.75 115.086746 1442194.375 116.070923 3298193.25 140.11824 255159.84375 141.102127 631976.75 142.13385 1629247.375 156.981125 112399.210938 158.092987 780970.8125 158.128662 9082807.0 158.147781 152801.6875 158.189682 542514.9375 168.112808 178996.6875 173.196899 112389.59375 186.123688 629243.375 202.142334 249248.5 210.221985 580442.1875 212.23703 6089372.0 237.232056 190098.1875 243.059662 126611.015625 253.225784 283896.1875 254.258362 1922426.625 255.242477 1866549.625 256.198975 180600.71875 256.226685 6479952.0 298.248322 1509824.75 298.280273 204498.5625 299.316315 977217.5 325.295349 192861.25 343.306244 40458620.0 343.392761 345824.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016345772 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-5-6-7-8-9-10-12-15(2)22-16(17(23)24)13-11-14-21-18(19-3)20-4/h15-16,22H,5-14H2,1-4H3,(H,23,24)(H2,19,20,21)/t15?,16-/m0/s1 INCHIAUX=QOTRCEGTGMGBIC-LYKKTTPLSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345772 SCANS=2745 55.826519 11440.671875 56.68652 10873.095703 57.070782 21673.527344 70.065857 309562.9375 71.061043 31007.224609 72.044853 15058.18457 72.078018 17804.066406 72.081543 268454.21875 82.681313 13700.573242 85.101669 25803.787109 85.8255 18350.986328 88.076347 16919.316406 88.087463 683171.4375 88.091858 7657.483398 88.093132 18498.492188 92.549988 30290.792969 97.076523 64142.71875 98.060722 27273.009766 112.087212 28241.744141 113.071198 96014.632812 114.102463 46708.164062 115.086777 144955.765625 116.07077 445475.1875 140.117752 29366.933594 141.065247 15855.1875 141.102173 90916.015625 142.133759 221872.4375 147.082001 14723.858398 158.093002 100399.679688 158.128647 1108807.125 158.148102 18804.634766 158.189896 96623.664062 168.112366 25513.746094 180.597076 12460.823242 186.123688 82159.820312 203.150345 29591.921875 210.221191 67772.734375 212.237 772179.375 237.232788 19336.027344 238.216019 18243.207031 248.564148 12242.067383 253.227631 27615.234375 254.258514 248450.703125 254.28331 24636.519531 255.242813 216713.296875 256.199341 29156.476562 256.226654 821146.8125 272.775055 14184.246094 298.248932 147913.25 299.315887 141527.296875 325.295349 44044.226562 343.306213 4965093.0 343.39267 36474.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016345773 PEPMASS=391.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-13(2)19-14(17(22)23)10-11-16(21)20-15(12-26)18(24)25/h13-15,19,26H,3-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t13?,14-,15-/m0/s1 INCHIAUX=SRJRGNMSDLRREY-FGRDXJNISA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345773 SCANS=2746 52.901009 32464.671875 53.901691 30865.017578 54.82394 26411.384766 57.070679 85428.242188 58.99617 35288.511719 60.43309 29895.675781 71.086143 76420.25 74.500259 32186.285156 76.022163 144144.734375 84.039864 53553.632812 84.044952 1147404.375 85.10173 114581.445312 85.662956 28728.388672 86.990211 86734.632812 91.753517 34608.609375 92.550392 75570.9375 102.05545 106064.789062 105.000763 193795.1875 105.99469 35799.109375 114.385361 29781.097656 122.027092 2380168.0 130.04985 4456510.0 142.031998 760155.125 148.05983 56152.578125 158.190262 57185.316406 170.027344 55526.851562 188.023056 28671.269531 188.037308 1808521.0 196.20578 55630.109375 204.516342 35306.3125 216.032593 146828.90625 218.192932 80165.117188 219.196686 102470.125 224.201004 415751.625 233.058685 195180.015625 234.04274 2612817.0 242.211166 205574.328125 251.06929 528200.1875 253.964478 34244.378906 270.20578 889086.3125 288.216003 165590.234375 315.053314 36076.4375 345.220367 748115.875 359.272034 39649.082031 373.214172 61298.101562 391.225342 7784387.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345774 PEPMASS=391.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-3-4-5-6-7-8-9-13(2)19-14(17(22)23)10-11-16(21)20-15(12-26)18(24)25/h13-15,19,26H,3-12H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t13?,14-,15-/m0/s1 INCHIAUX=SRJRGNMSDLRREY-FGRDXJNISA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345774 SCANS=2747 50.62035 133841.546875 53.148209 145736.078125 53.175819 115423.21875 56.529202 156992.765625 57.254581 121498.703125 60.548111 134369.453125 71.190826 167270.828125 76.022072 248313.09375 84.04493 2987419.75 85.011711 153769.828125 86.990623 192318.4375 92.553009 1268750.375 105.000969 328679.75 117.954262 153512.265625 122.027168 5648063.0 130.049866 10803337.0 130.0578 198316.171875 142.03215 1549858.75 147.028824 178041.453125 148.059479 162428.171875 170.260986 168891.140625 188.037384 4189525.0 216.030945 231481.015625 224.200256 1044169.375 234.042755 6039515.0 242.211731 200480.40625 251.068954 1128386.875 270.206451 2599060.5 288.216064 482334.40625 345.220337 2001583.75 359.250763 170430.171875 373.217621 209343.296875 391.173615 347280.4375 391.225555 19056556.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345775 PEPMASS=320.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H33NO5/c1-3-4-5-6-7-8-9-12(2)17-13(10-18)15(21)16(22)14(20)11-19/h10,12-17,19-22H,3-9,11H2,1-2H3/t12?,13-,14+,15+,16+/m0/s1 INCHIAUX=VZQZOUNQHQHNMN-GJFSAVBPSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345775 SCANS=2748 54.457748 12700.479492 54.53524 10655.71582 57.07103 50882.027344 60.04525 148616.1875 60.0481 12472.799805 68.967712 12243.65332 69.034431 18835.580078 71.086739 44665.261719 72.045067 351743.375 75.540588 13577.136719 75.55761 25119.519531 83.794907 14743.447266 84.045021 273397.6875 84.924957 14767.276367 85.028954 103050.984375 85.101913 91228.195312 86.061096 42912.492188 92.553078 24969.990234 96.044762 79691.4375 97.029251 52008.917969 98.06041 113854.507812 101.073753 17773.681641 102.055717 47672.074219 104.659561 15402.709961 109.02887 17173.025391 114.055168 73817.359375 115.039543 39967.101562 126.054962 253857.9375 126.063461 26805.103516 127.039047 90990.609375 144.06543 499019.21875 145.050079 40413.203125 162.061768 26511.296875 162.075882 973578.375 180.087128 23312.998047 190.107574 112502.625 200.201401 49655.816406 212.200775 100429.523438 236.201126 22487.808594 284.222656 119890.4375 299.279175 17585.486328 302.232025 7224775.5 320.164764 20559.335938 320.242523 1512883.5 320.281982 22311.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016345776 PEPMASS=320.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H33NO5/c1-3-4-5-6-7-8-9-12(2)17-13(10-18)15(21)16(22)14(20)11-19/h10,12-17,19-22H,3-9,11H2,1-2H3/t12?,13-,14+,15+,16+/m0/s1 INCHIAUX=VZQZOUNQHQHNMN-GJFSAVBPSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345776 SCANS=2749 51.156239 3050.53125 53.25724 3286.692627 53.308071 3527.615723 56.05027 14474.730469 57.070808 73398.90625 58.065632 4282.76709 60.04525 147044.09375 60.048328 7141.429199 62.270771 3324.650391 68.05011 18423.0 68.769852 3628.568359 69.034317 20538.509766 70.002441 3387.168457 70.029282 3644.498779 70.065849 10211.239258 71.08255 5261.76709 71.08625 72000.945312 72.045113 329364.75 72.048477 5261.772949 72.050987 5816.753906 73.029442 4325.151855 73.410927 3504.747314 75.556381 11718.102539 80.050049 11261.047852 80.059433 6873.765137 81.034286 8501.924805 84.039879 8889.375 84.044991 314276.0625 84.049026 4698.84375 85.028992 103844.15625 85.101761 102319.351562 86.060669 32160.632812 90.055557 19507.710938 92.547836 7217.40918 92.554176 15628.774414 96.044853 93837.601562 96.050926 4970.96875 97.028816 73742.351562 98.06041 120664.320312 99.044434 15217.430664 100.039436 8365.814453 102.05526 42554.84375 103.039528 4209.118652 108.044487 23283.40625 109.028847 14262.052734 114.047478 7475.594238 114.055237 96436.898438 115.0392 37453.597656 116.070671 20746.556641 126.054993 263810.40625 126.06456 9181.314453 127.038948 99877.5 132.065277 11901.610352 144.06543 603013.6875 145.049454 34455.882812 156.174774 6155.759766 158.190552 11087.017578 162.075882 1081983.25 162.128235 7983.230469 163.130951 9247.746094 170.189972 7283.077637 174.426956 4436.624023 180.086502 51918.265625 190.107513 70527.445312 192.581711 4916.231934 196.205505 6009.678223 198.220505 7868.067871 199.224991 5150.32373 200.200836 47704.003906 209.787491 4454.331055 212.200653 87466.046875 224.20018 14246.597656 236.199631 23060.542969 264.071899 4594.036133 266.212219 11967.693359 270.88739 4171.839844 284.221313 110436.164062 302.159485 37212.867188 302.232117 5660921.0 302.304871 33953.105469 302.36618 7208.891602 320.242645 1601826.5 320.305023 17615.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016345777 PEPMASS=448.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H37N3O6S/c1-3-4-5-6-7-8-9-14(2)22-15(20(28)29)10-11-17(24)23-16(13-30)19(27)21-12-18(25)26/h14-16,22,30H,3-13H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=AHTCGADZHAQXKX-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345777 SCANS=2750 55.716969 5892.018555 57.070751 14997.770508 58.996029 12862.503906 68.774391 6868.789551 71.086143 11401.174805 76.022202 219464.96875 76.039787 7459.234863 84.044968 165850.375 84.812218 7082.908203 85.101799 15980.930664 86.990753 7028.151855 87.648758 6159.271484 90.037727 13323.337891 92.552277 23871.322266 102.055092 12932.201172 104.189247 5602.09375 108.932297 6831.589844 114.037727 7770.78125 116.016632 107501.5 127.345886 5645.720215 128.979202 5707.447754 130.049835 1119034.25 132.923431 6373.117676 136.042511 26006.042969 142.032028 303043.75 144.011307 136268.84375 145.060272 7421.125 158.190094 38780.339844 162.011108 9405.455078 162.021683 559621.625 170.026764 216755.28125 173.200333 11806.737305 179.048264 511819.03125 179.606583 7162.960938 187.053482 20438.242188 188.03717 32683.800781 188.053726 12492.142578 196.204956 12272.541992 199.053162 67700.273438 205.063675 8590.15625 215.048141 27463.095703 216.032944 9269.117188 224.200577 25754.115234 227.047882 40809.0 230.193649 9979.53125 231.041962 9483.801758 233.058624 123591.179688 245.058655 357961.21875 245.084183 11485.619141 266.259094 16530.150391 270.17572 15768.984375 270.205872 568813.0 270.23587 13958.864258 273.053558 56279.472656 276.198181 84958.1875 290.07843 11177.356445 291.064026 322173.96875 308.092224 31303.703125 313.355804 12571.063477 345.220306 13300.251953 361.931427 6986.182617 373.214966 68996.484375 383.750427 8767.261719 394.797821 7222.230957 430.236877 17944.109375 448.246887 1357294.625 448.376587 8986.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016345778 PEPMASS=448.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H37N3O6S/c1-3-4-5-6-7-8-9-14(2)22-15(20(28)29)10-11-17(24)23-16(13-30)19(27)21-12-18(25)26/h14-16,22,30H,3-13H2,1-2H3,(H,21,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=AHTCGADZHAQXKX-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345778 SCANS=2751 53.239841 2794.827148 53.459251 3163.070068 56.050442 4593.604004 57.070801 26460.490234 57.252918 3375.755615 58.698711 3151.770508 58.99575 29822.890625 62.059471 3498.37207 69.161057 3769.582275 71.086243 25744.464844 74.82711 3450.636719 76.022209 538228.0625 76.025887 7994.562012 76.039818 16068.12793 77.036186 3944.379639 80.050049 8184.052734 84.044952 442255.03125 84.049019 9119.337891 84.089088 3368.686279 85.101822 31487.208984 86.9907 13433.391602 88.021988 5163.958496 92.550636 23307.867188 102.055313 37033.375 108.053322 4223.589355 112.059372 6731.935059 114.037453 13827.348633 116.01664 264083.21875 122.025887 4079.75293 130.029282 18382.617188 130.049835 2491875.0 130.06572 14027.078125 130.069656 11259.423828 130.076355 7008.319824 133.042709 5294.016113 134.027008 8406.904297 141.419144 3686.252441 142.031982 774577.1875 144.011261 322629.0 145.060806 12538.056641 146.026352 19315.048828 158.190125 77581.039062 161.037521 6801.370605 162.021698 1269252.375 170.026764 469668.28125 171.076401 5817.363281 179.035843 13338.004883 179.048218 1123288.0 179.080536 6603.815918 187.053589 55292.851562 188.037735 84633.164062 188.05513 14382.621094 196.20575 33098.785156 199.053421 158249.46875 205.06369 7633.381348 215.048309 83083.632812 216.031845 35530.757812 224.200439 61684.949219 227.048019 93030.835938 228.788025 3645.534668 231.043106 3872.381836 233.024109 4715.411621 233.058762 302090.34375 234.043243 7575.404785 242.211624 9026.1875 245.039093 9844.28125 245.058594 841081.75 269.020416 3973.081055 270.205872 1182640.75 270.621521 3652.218262 273.053528 142458.796875 290.079163 19318.496094 291.038849 11984.296875 291.063934 740492.5625 308.089691 64858.804688 327.209351 7854.428223 345.221741 15606.022461 373.214783 111570.453125 384.229553 6355.960938 391.223022 17407.628906 402.241882 8142.79834 416.774933 5210.68457 430.235901 38409.132812 448.117157 20101.386719 448.143738 12852.697266 448.246857 2739543.0 448.350342 15770.322266 448.375641 19950.394531 459.090118 4686.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016345779 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-3-4-5-6-7-8-9-12(2)15-13(10-11-18)14(16)17/h12-13,15,18H,3-11H2,1-2H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=ZYUKFKIDKFAMGU-ABLWVSNPSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345779 SCANS=2752 56.044361 51783.957031 56.050171 146897.21875 56.29388 51530.488281 57.07074 613022.75 58.522541 64030.496094 63.726879 60180.824219 67.456734 54111.445312 71.086319 471650.03125 73.011131 79504.429688 83.751587 68112.695312 85.101807 702382.5625 90.037697 5943727.5 90.042488 71900.929688 92.549469 123769.351562 92.554642 95925.671875 103.29039 63518.820312 118.032219 2213249.25 121.091759 68245.882812 136.042557 5212431.5 136.051285 98165.429688 142.922562 76867.898438 185.209412 191300.640625 230.193283 398741.5625 276.198669 8632602.0 276.248138 117706.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016345780 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-3-4-5-6-7-8-9-12(2)15-13(10-11-18)14(16)17/h12-13,15,18H,3-11H2,1-2H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=ZYUKFKIDKFAMGU-ABLWVSNPSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345780 SCANS=2753 51.18087 186646.53125 53.94389 177767.8125 56.050301 1226481.0 57.068119 319935.25 57.07074 3476574.75 71.086243 3319212.5 73.011337 621306.5625 73.47377 187289.734375 77.175941 260348.921875 85.101753 4811126.5 90.03772 33692828.0 90.049522 253676.828125 92.550568 647386.75 102.055412 288945.59375 102.755821 209059.703125 104.881332 199773.25 118.03228 12740536.0 119.016006 288607.375 126.954063 230915.890625 136.031631 474343.4375 136.042542 32187526.0 187.151611 423715.1875 206.993942 223349.859375 230.193588 2472116.75 276.198761 50743832.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345781 PEPMASS=298.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-3-4-5-6-7-8-9-12(2)15-13(10-11-18)14(16)17/h12-13,15,18H,3-11H2,1-2H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=ZYUKFKIDKFAMGU-ABLWVSNPSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345781 SCANS=2754 51.759541 1588.735962 54.508789 1642.489624 56.16943 1664.392822 59.070499 1904.645142 61.374599 1680.937134 74.782143 2105.979248 92.552673 3880.110107 106.9366 2021.482788 112.674927 2067.959229 114.091248 5267.117676 131.11792 11667.44043 154.747803 2090.387451 158.023514 2389.653564 158.055862 2426.063721 170.190659 4911.079102 218.193283 5903.076172 232.018784 2161.713623 253.2267 6173.616699 280.138794 2344.875732 280.169769 55642.136719 298.180603 445833.28125 298.34729 5043.109863 309.863617 2092.313965 END IONS BEGIN IONS TITLE=CCMSLIB00016345782 PEPMASS=173.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NN INCHI=InChI=1S/C10H24N2/c1-3-4-5-6-7-8-9-10(2)12-11/h10,12H,3-9,11H2,1-2H3 INCHIAUX=XRRBOVAKAFTPPZ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345782 SCANS=2755 58.0658 5404.39209 72.04538 2265.359863 72.081413 13161.539062 76.076187 2737.766602 84.081253 2060.263428 86.096764 7693.645508 87.418213 1457.709961 92.550247 3264.32959 100.112457 179212.21875 100.118477 1875.019653 100.98098 1655.265869 103.724663 1465.232178 114.091599 31981.488281 114.127899 12388.075195 115.094963 13948.717773 125.996422 1872.745972 128.071579 2268.098145 128.106659 12498.77832 128.116913 3277.739502 128.143372 68420.375 131.117889 22559.201172 132.121323 13472.161133 139.469849 1622.618164 144.606583 1759.991455 156.119202 1815.340576 156.162201 2655.593262 156.174393 34916.445312 168.88414 1980.26001 173.09407 1781.243286 173.127914 6154.140625 173.148178 2584.035645 173.164307 58462.527344 173.175171 2939.283447 173.200943 43230.679688 186.562256 1741.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345783 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-4-5-6-7-8-9-10-15(2)19(3)12-11-16-13-17-14-18-16/h13-15H,4-12H2,1-3H3,(H,17,18) INCHIAUX=OSSGSXOPRASGKL-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345783 SCANS=2756 54.897591 1033240.375 57.071011 1293555.75 58.06588 3155646.0 66.564133 1821687.125 68.050209 2030880.5 71.08625 1730719.25 77.29126 1356594.875 85.101692 1160724.75 88.467743 1387108.25 91.109962 1147597.0 92.55278 4246513.0 96.069283 1297684.625 97.076439 145137776.0 97.081367 2427009.0 107.092812 1232711.25 109.076286 172237888.0 126.089058 1883988.375 126.102638 121930296.0 139.168869 1167529.5 170.189957 12068698.0 264.242828 6357943.5 266.200287 3629901.5 266.258667 712690304.0 266.319183 5528862.5 280.823456 1409450.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345784 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-4-5-6-7-8-9-10-15(2)19(3)12-11-16-13-17-14-18-16/h13-15H,4-12H2,1-3H3,(H,17,18) INCHIAUX=OSSGSXOPRASGKL-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:4617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345784 SCANS=2757 51.755268 1497.405151 58.065979 2649.26709 64.941017 1689.747192 73.01136 1946.731689 80.350288 1954.510864 92.551804 2435.62207 97.070236 3890.500732 97.076408 84340.5 109.06871 2012.312988 109.076263 102445.6875 109.082237 1575.97522 120.081108 2121.915283 120.748802 1792.043823 126.093369 4508.51123 126.102531 76157.5625 145.031265 5261.375488 149.365967 2172.024658 167.932724 2129.588379 170.190308 10769.546875 254.841507 2143.251953 264.243835 3504.540283 266.18161 2748.130615 266.258545 527644.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345785 PEPMASS=310.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-4-5-6-7-8-9-10-14(2)19-16(17(21)22)11-15-12-18-13-20(15)3/h12-14,16,19H,4-11H2,1-3H3,(H,21,22)/t14?,16-/m0/s1 INCHIAUX=YWAWMZXOSQZSQX-WMCAAGNKSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345785 SCANS=2758 58.065842 93636.75 83.060966 837763.0625 92.548538 157942.234375 92.554527 229005.875 96.062302 117764.945312 96.068573 3682859.0 96.386543 100551.882812 97.076393 5138485.5 99.608498 95063.664062 109.076263 7775713.0 110.071419 1152659.75 123.054832 124333.796875 124.086929 11175287.0 124.09465 198873.453125 125.070671 268465.46875 125.094742 6934004.0 125.1082 136785.484375 126.102547 7237278.0 126.11039 88906.054688 141.06543 293320.125 153.065582 3361236.25 184.205612 199664.59375 196.167938 94821.109375 245.131989 81300.78125 266.258575 19730336.0 292.237488 1096315.875 310.248199 28787336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345786 PEPMASS=310.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-4-5-6-7-8-9-10-14(2)19-16(17(21)22)11-15-12-18-13-20(15)3/h12-14,16,19H,4-11H2,1-3H3,(H,21,22)/t14?,16-/m0/s1 INCHIAUX=YWAWMZXOSQZSQX-WMCAAGNKSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345786 SCANS=2759 56.330349 117835.882812 58.065819 130960.171875 58.398491 120535.492188 58.575642 128878.804688 66.107399 133707.4375 69.409203 154201.46875 77.129959 141698.328125 82.213348 135035.234375 83.060944 2354303.5 92.550209 232007.828125 95.060768 371150.53125 95.085579 144709.046875 96.059227 181082.8125 96.062317 234601.921875 96.068626 8627173.0 96.073303 198965.5 97.076424 11589525.0 109.076263 17590048.0 109.08416 280777.15625 110.071472 2849721.25 124.086967 24595616.0 125.071114 819255.3125 125.09478 15035681.0 126.102592 15759712.0 141.065598 1130169.875 152.081589 188470.984375 153.065674 6933985.5 184.206467 197339.0625 266.258636 40695208.0 270.034302 190528.59375 292.238129 2316001.25 310.24826 58071688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345787 PEPMASS=310.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-4-5-6-7-8-9-10-14(2)19-16(17(21)22)11-15-12-18-13-20(15)3/h12-14,16,19H,4-11H2,1-3H3,(H,21,22)/t14?,16-/m0/s1 INCHIAUX=YWAWMZXOSQZSQX-WMCAAGNKSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345787 SCANS=2760 64.747849 8941.03125 74.868134 9455.942383 75.178268 8714.470703 82.828773 9334.226562 83.061028 80402.546875 86.95137 10014.758789 92.550652 30894.005859 94.727547 10279.69043 95.060707 14402.953125 96.062477 17399.009766 96.068588 338479.15625 97.076447 457231.28125 109.076279 724621.6875 109.082024 8280.25 110.071571 121674.335938 124.086983 1199753.75 124.094307 15381.620117 125.070557 34150.824219 125.094772 535379.5 126.102592 685670.3125 126.109947 6219.253906 141.065445 27968.310547 143.804672 10565.03418 153.05368 19434.226562 153.065765 305951.125 153.078247 21261.185547 170.091614 17518.542969 180.068359 11042.705078 184.205215 12185.711914 264.242523 48433.402344 266.258698 1883424.75 292.23703 99717.484375 310.248291 2838624.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345788 PEPMASS=232.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCSC INCHI=InChI=1S/C13H29NS/c1-4-5-6-7-8-9-10-13(2)14-11-12-15-3/h13-14H,4-12H2,1-3H3 INCHIAUX=PFOQCMZYDMXDRA-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345788 SCANS=2761 57.278809 42482.453125 62.861012 51000.964844 71.086128 72864.90625 75.026993 16342431.0 75.035751 91107.382812 92.549149 115558.085938 92.554947 96896.515625 103.854767 55114.488281 108.236526 56411.808594 132.793488 59178.046875 171.528549 60252.355469 178.860886 58145.347656 180.39296 62592.449219 184.206421 168559.15625 188.72467 60884.816406 200.706985 56563.316406 227.108383 65137.804688 227.676895 63950.09375 232.20903 5129922.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345789 PEPMASS=232.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCSC INCHI=InChI=1S/C13H29NS/c1-4-5-6-7-8-9-10-13(2)14-11-12-15-3/h13-14H,4-12H2,1-3H3 INCHIAUX=PFOQCMZYDMXDRA-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:4769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345789 SCANS=2762 52.541481 1650.897705 54.55275 1422.97229 57.287041 1592.321411 58.323959 1455.152222 63.708382 1703.590332 75.022827 2904.17041 75.027 74209.78125 85.712601 1605.443726 92.548073 2558.898438 92.553459 3954.48999 105.708603 1969.752563 109.858528 2327.832275 115.206932 1893.862671 128.49527 1902.914185 134.615326 1874.709351 184.945145 1915.488037 232.208786 38501.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016345790 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-4-5-6-7-8-9-12-15(2)17-13-10-11-14-18-16(3)19/h15,17H,4-14H2,1-3H3,(H,18,19) INCHIAUX=IQOPWPCLPSBOFI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345790 SCANS=2763 51.41301 5498.116699 57.070992 6263.407715 67.817993 10988.287109 71.086166 11298.855469 72.044907 41051.902344 72.08149 106718.0 84.081253 11887.670898 85.101982 10819.598633 92.54895 31144.699219 92.555527 25990.511719 108.273468 6874.474609 114.091568 1036703.5 114.127983 14083.033203 116.107231 17185.392578 122.071167 27955.943359 124.087601 14611.874023 130.08606 12405.952148 131.090256 7672.169922 131.117828 233758.546875 131.127899 11494.3125 168.880722 7089.687012 181.585938 6434.339844 212.237183 58514.992188 271.158325 30570.203125 271.21402 26963.099609 271.273987 3061726.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345791 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-4-5-6-7-8-9-12-15(2)17-13-10-11-14-18-16(3)19/h15,17H,4-14H2,1-3H3,(H,18,19) INCHIAUX=IQOPWPCLPSBOFI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345791 SCANS=2764 51.199711 59260.449219 57.070831 176744.71875 58.145802 74543.328125 58.148701 70293.476562 58.280029 66758.648438 64.02388 64362.171875 67.8181 107430.21875 71.086243 143183.734375 72.044922 477682.0625 72.081467 1309525.0 85.101646 150663.40625 95.981819 73122.09375 114.09156 13158411.0 131.117813 2749113.75 138.297592 82335.320312 144.171051 85055.46875 158.190979 114883.195312 163.181015 84346.804688 172.516251 80680.945312 212.23674 741773.9375 225.949356 76938.867188 243.300385 75400.4375 271.213928 246988.5 271.273956 34807388.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345792 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-4-5-6-7-8-9-12-15(2)17-13-10-11-14-18-16(3)19/h15,17H,4-14H2,1-3H3,(H,18,19) INCHIAUX=IQOPWPCLPSBOFI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:4725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345792 SCANS=2765 60.241829 1834.940674 72.08139 4636.11084 92.413834 1803.793213 92.553101 2777.587158 114.091614 55459.578125 131.117798 13131.717773 137.843521 2150.993408 156.174423 4277.214355 195.171844 1956.610229 212.236771 4623.71875 254.284409 2186.865723 271.213104 2782.801025 271.274139 167342.78125 271.305511 4752.621582 271.31427 2919.393311 END IONS BEGIN IONS TITLE=CCMSLIB00016345793 PEPMASS=229.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCN INCHI=InChI=1S/C14H32N2/c1-3-4-5-6-7-8-11-14(2)16-13-10-9-12-15/h14,16H,3-13,15H2,1-2H3 INCHIAUX=WMKPDRBZNFTXNR-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:4779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345793 SCANS=2766 57.070782 3238.906738 69.483902 1745.891724 72.045174 1805.328247 72.081482 199947.390625 72.084846 2675.808838 72.085663 3085.48999 75.026901 6052.998535 81.070427 7556.281738 82.073868 2414.018066 84.695068 1740.802002 88.978508 2153.322998 90.97702 4891.827637 92.552902 4275.500488 92.98204 2213.268311 95.649887 1722.67395 114.091537 41389.421875 115.506104 1862.98291 128.143661 2622.35791 130.158722 2850.628418 131.117752 11480.056641 131.154327 17241.912109 138.135452 2304.390381 158.190353 17209.898438 170.190445 5202.225098 173.202072 2448.081299 209.928497 1858.483521 212.236938 198438.03125 229.18042 3399.798096 229.188385 2824.896973 229.203003 3819.26123 229.227264 203656.5 229.266708 272202.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345794 PEPMASS=229.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCN INCHI=InChI=1S/C14H32N2/c1-3-4-5-6-7-8-11-14(2)16-13-10-9-12-15/h14,16H,3-13,15H2,1-2H3 INCHIAUX=WMKPDRBZNFTXNR-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:4711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345794 SCANS=2767 53.148441 1738.519409 53.722649 1675.13623 72.081482 53441.222656 92.54998 2723.651367 105.62014 2146.813965 114.091583 12252.708008 131.118591 2174.154541 131.154297 6238.683594 158.190796 4290.907227 159.150009 2048.675293 212.217651 3383.209961 212.237015 43488.433594 229.227554 41634.945312 229.265793 60611.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016345795 PEPMASS=229.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCN INCHI=InChI=1S/C14H32N2/c1-3-4-5-6-7-8-11-14(2)16-13-10-9-12-15/h14,16H,3-13,15H2,1-2H3 INCHIAUX=WMKPDRBZNFTXNR-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345795 SCANS=2768 57.070938 17046.908203 66.144669 13843.666992 71.086243 17643.859375 72.081497 3555956.75 72.08979 26025.488281 85.101601 24692.611328 89.10775 22174.119141 92.552513 51326.273438 131.154129 30463.863281 132.610733 16314.966797 158.190247 180901.4375 173.201019 29084.863281 189.749023 14834.0 212.215591 32280.386719 212.236954 2968413.5 229.263489 2547662.5 243.855225 14477.72168 END IONS BEGIN IONS TITLE=CCMSLIB00016345796 PEPMASS=302.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCCCCC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-4-6-7-8-9-10-11-14(3)17-15(16(18)19)13-20-12-5-2/h5,14-15,17H,2,4,6-13H2,1,3H3,(H,18,19)/t14?,15-/m0/s1 INCHIAUX=PEXLHTRAQLTFIK-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345796 SCANS=2769 51.720261 6498.136719 53.853439 5360.503906 57.070702 21956.634766 64.209793 6519.916992 65.894279 7596.090332 66.239693 5882.958008 71.086403 27760.035156 73.005386 9285.15332 73.01136 620402.9375 74.006569 8337.702148 83.480743 7463.152344 84.044434 8026.703125 85.101723 37755.667969 88.039886 21964.164062 92.553513 15457.22168 116.016289 7967.964844 116.070587 8955.538086 120.01133 15755.69043 120.892067 6864.086914 130.049835 19599.167969 145.007858 17755.693359 145.031662 2407221.25 158.190277 68684.445312 162.05835 130734.4375 162.073441 12570.316406 167.916458 7414.766602 173.236053 7477.163086 213.747284 8170.15332 214.161942 30555.777344 218.195343 7092.544922 222.776993 7980.854004 228.195038 28125.587891 260.167206 29200.453125 284.623016 7226.03125 302.213867 748297.375 315.888519 7529.427246 END IONS BEGIN IONS TITLE=CCMSLIB00016345797 PEPMASS=302.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCCCCC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-4-6-7-8-9-10-11-14(3)17-15(16(18)19)13-20-12-5-2/h5,14-15,17H,2,4,6-13H2,1,3H3,(H,18,19)/t14?,15-/m0/s1 INCHIAUX=PEXLHTRAQLTFIK-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345797 SCANS=2770 50.821701 70036.273438 57.07069 333684.5 67.108681 69857.445312 67.508827 69296.546875 71.086121 320956.90625 73.011383 8007085.0 73.014702 90624.992188 73.015831 81140.351562 74.006287 84895.164062 74.69886 73380.179688 76.022499 84366.53125 78.362053 81301.140625 85.101723 344704.15625 88.039757 205593.203125 92.549599 498506.71875 99.026863 188544.9375 104.096718 77154.617188 120.011223 186283.65625 121.097893 68193.820312 121.469521 65819.960938 123.786652 78570.804688 145.008072 225813.0625 145.031677 30528822.0 145.062424 106039.882812 158.190186 774517.625 162.058334 1862710.125 172.722427 92540.6875 214.162079 369247.59375 228.195633 283906.78125 260.167053 287966.6875 286.791229 85528.4375 302.214386 8719246.0 302.251617 131107.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016345798 PEPMASS=324.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCCCCC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-4-6-7-8-9-10-11-14(3)17-15(16(18)19)13-20-12-5-2/h5,14-15,17H,2,4,6-13H2,1,3H3,(H,18,19)/t14?,15-/m0/s1 INCHIAUX=PEXLHTRAQLTFIK-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch5_P5_E3.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345798 SCANS=2771 57.49942 1828.716187 65.189407 1845.825195 68.440201 1866.567017 75.026863 2881.779053 92.550102 3892.729736 95.010727 10094.000977 96.068604 23528.660156 97.076317 9739.75 106.068718 3667.473877 124.086533 2855.369385 131.117752 3622.067871 135.286209 2093.255127 137.632614 2365.549316 138.066345 7194.138184 139.018143 14365.137695 155.08139 3289.652588 167.013519 246816.890625 167.081741 10280.179688 220.166748 2813.584961 238.159241 6029.536621 250.17746 5395.123535 268.274261 24574.683594 278.222229 21697.789062 280.271759 2925.440186 286.284454 7908.653809 292.237885 8501.509766 324.196228 350320.28125 324.261566 117582.953125 324.296051 3553.393799 324.364319 3597.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016345799 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18(22)23)13-12-14-17(20)21/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=UWNABSANCOTHAP-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345799 SCANS=2772 50.07708 3406.179688 51.418308 3296.44873 55.01675 4320.438965 55.019039 12027.93457 55.05547 4408.342773 55.176609 3617.527832 56.048401 4216.757324 56.050598 5364.036621 57.070881 72308.195312 63.055721 4556.400391 70.065773 32825.519531 71.045677 4247.375977 71.049652 6227.398438 71.063293 13325.103516 71.086258 95038.078125 82.564056 21609.3125 83.085983 5372.086914 84.081367 118141.757812 85.1017 51949.152344 85.718002 4583.100586 87.026833 9924.753906 92.551353 38343.453125 94.261993 4922.599609 97.997063 4292.981445 98.060432 1060461.25 99.04451 53196.4375 100.076019 18974.111328 102.054993 21974.091797 103.057907 9612.576172 112.075897 719652.6875 115.021317 8781.734375 116.07074 238656.5 117.054573 5272.379883 126.092117 4481.545898 130.086075 77658.617188 144.041885 6960.700195 144.065399 1337768.25 145.049332 50470.882812 147.046555 7017.961426 162.075974 102716.015625 175.491257 4787.417969 184.205627 9845.398438 186.221451 94683.492188 198.221497 58584.554688 212.236588 18996.285156 224.236893 531046.6875 224.260437 7761.831055 228.230209 6589.830078 238.252335 17258.058594 240.269089 6042.088379 242.246979 20496.269531 252.23082 21667.384766 256.227631 31393.765625 266.247437 489610.34375 268.228088 9312.689453 270.242218 315095.5625 274.236481 9135.228516 284.192108 39673.519531 284.257965 5961956.5 284.310028 37665.824219 284.322998 41130.023438 284.341583 13438.40332 288.251984 23746.115234 294.241974 8187.859375 312.178131 6867.018555 312.252686 1307039.5 330.110779 9842.547852 330.263367 10720584.0 330.32724 61735.441406 330.345093 63972.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016345800 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18(22)23)13-12-14-17(20)21/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=UWNABSANCOTHAP-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345800 SCANS=2773 55.018978 110442.976562 57.07093 426891.40625 58.99984 65929.976562 69.034683 72754.546875 70.065811 156948.15625 71.063408 80804.523438 71.086319 664456.3125 82.564072 139197.34375 84.081352 860643.375 85.101532 322562.21875 92.548714 65788.90625 92.553719 121672.195312 97.101807 89893.632812 98.060417 7037707.0 98.065804 108106.71875 99.044533 451150.0 100.076187 169182.53125 100.859062 66786.039062 101.532661 81543.28125 104.475456 77399.171875 112.075943 4856025.0 112.082489 59232.867188 116.070732 1625016.5 130.086319 436353.375 144.065414 9430601.0 145.049225 171107.125 162.075867 731522.1875 186.221268 791173.25 209.252106 72142.539062 212.237961 111662.59375 224.236923 2967468.5 238.25235 187627.078125 266.21814 141979.5 266.247345 3778916.5 268.225983 97014.226562 275.036194 75838.203125 284.192047 325677.84375 284.208099 158602.796875 284.257904 43991816.0 284.322662 306253.40625 296.224976 79536.570312 312.252655 9221408.0 330.180145 480828.5625 330.263184 75440240.0 330.345184 447886.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345801 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(18(22)23)13-12-14-17(20)21/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=UWNABSANCOTHAP-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:4606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345801 SCANS=2774 56.161171 1713.57605 58.77816 1667.24646 71.086067 3102.77124 83.086021 2542.383057 91.054337 2619.357666 92.552101 5056.414062 93.069962 2497.387451 95.085823 5914.328613 98.060402 6509.355957 98.984657 4648.32373 99.08091 2326.516113 109.10157 6668.821289 112.076111 4740.038574 123.080101 2358.436035 123.116699 3603.376709 128.980927 2165.556641 135.116486 3199.753662 140.018021 2114.123047 140.416428 2031.104858 144.065628 6887.09668 149.132339 2417.396973 224.237549 5050.07959 226.893021 2502.248047 231.210754 4259.116211 249.22139 3541.36792 255.890457 2248.315674 264.870758 3880.397217 266.246002 2872.568115 267.194794 2252.594971 267.231934 4923.411621 270.942505 2139.595947 277.186432 2814.848145 277.215881 16690.492188 283.88205 3458.354492 284.258026 38095.648438 295.226746 38679.382812 312.253296 5017.334473 330.263977 42889.699219 330.335449 6735.085449 END IONS BEGIN IONS TITLE=CCMSLIB00016345802 PEPMASS=336.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-16-22-17-15-19-13-14-20(23)21(18-19)24-2/h13-14,18,22-23H,3-12,15-17H2,1-2H3 INCHIAUX=RCRMWGSCBQTKJQ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345802 SCANS=2775 52.229549 85844.648438 57.789612 87535.945312 84.070557 191432.953125 91.054657 3290645.25 91.060333 195529.25 91.068764 75875.242188 92.550957 314314.4375 95.049477 2023059.0 107.049789 103535.953125 119.04921 7948254.5 123.080223 647181.9375 136.051956 1125447.625 137.059433 952730.5 150.127975 159935.515625 151.049835 960872.0625 151.055069 571086.9375 151.07518 129832192.0 151.095383 871137.8125 151.100388 946153.375 151.107498 317052.15625 151.114441 174060.390625 186.221436 2497350.0 187.143539 144596.125 198.221207 2860156.75 236.845535 102960.992188 257.400238 101732.96875 336.205658 432154.21875 336.288971 68606144.0 336.353516 314824.09375 336.373322 462090.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016345803 PEPMASS=336.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C21H37NO2/c1-3-4-5-6-7-8-9-10-11-12-16-22-17-15-19-13-14-20(23)21(18-19)24-2/h13-14,18,22-23H,3-12,15-17H2,1-2H3 INCHIAUX=RCRMWGSCBQTKJQ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345803 SCANS=2776 69.632767 9663.571289 71.086243 11734.742188 78.146248 11984.874023 79.054863 10747.154297 84.070763 14131.301758 90.977348 13239.960938 91.054703 457187.03125 91.080353 10286.675781 92.549759 37495.335938 95.049591 275531.84375 103.054123 12215.981445 105.070229 10645.891602 107.049744 14660.024414 109.406113 12834.532227 119.036873 13660.829102 119.049271 938440.6875 119.056091 13897.419922 123.080437 102228.9375 136.051605 160847.484375 137.05954 131925.046875 139.075256 25300.177734 150.127731 17930.056641 151.028397 24182.316406 151.042679 41841.808594 151.049652 122707.453125 151.055099 69848.289062 151.075226 16493620.0 151.095444 109220.328125 151.100327 121266.78125 151.108154 40592.769531 151.128616 18476.818359 158.964294 13513.119141 186.221527 296680.78125 187.144714 12859.100586 198.207687 8648.698242 198.221359 414235.59375 198.240143 18605.505859 212.236725 22735.070312 227.966049 9541.485352 228.644287 10642.783203 263.065643 14098.897461 318.277283 11728.552734 336.205811 41201.90625 336.289032 6295056.5 336.353333 26886.828125 336.373291 40654.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016345804 PEPMASS=363.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19-14-12-18(13-15-19)21(26)23-17-20(24)25/h12-15,22H,2-11,16-17H2,1H3,(H,23,26)(H,24,25) INCHIAUX=RGRWQJKICIHIOT-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345804 SCANS=2777 57.07066 74652.734375 59.954521 32866.019531 60.950329 29745.554688 68.081573 26285.203125 68.477524 28720.796875 69.815224 31413.919922 71.086121 80197.679688 72.056099 161904.75 85.101738 35702.507812 86.068039 29023.150391 90.121887 34489.367188 92.050194 55645.835938 92.548538 69301.265625 92.55442 76328.429688 94.065163 132771.109375 97.544289 32454.130859 105.0588 114636.90625 106.065323 128272.398438 110.738762 37120.519531 114.781593 33846.097656 119.037582 44066.785156 120.044472 2789624.75 120.052437 54292.515625 122.060066 120813.335938 127.872002 32436.667969 134.059982 219314.109375 136.352234 31293.835938 152.026382 34316.113281 178.806702 41266.996094 195.075851 401091.875 261.759766 32385.0 262.25119 51713.867188 274.252899 82172.320312 288.164581 512928.5 288.179626 384832.75 288.231598 76906824.0 288.284637 382755.5 288.299225 442812.125 288.356445 78119.867188 345.255737 67545.554688 363.263519 3346918.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345805 PEPMASS=363.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C21H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-16-22-19-14-12-18(13-15-19)21(26)23-17-20(24)25/h12-15,22H,2-11,16-17H2,1H3,(H,23,26)(H,24,25) INCHIAUX=RGRWQJKICIHIOT-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345805 SCANS=2778 50.758732 18655.748047 52.197922 19380.332031 52.362652 16088.649414 57.07085 149030.296875 71.086273 111094.226562 72.056351 107101.179688 83.086067 22281.544922 84.199944 24918.953125 85.101959 42215.421875 92.550957 35352.710938 94.065552 131212.0625 105.052818 22648.675781 105.058632 45103.023438 106.065422 47820.652344 120.044518 3704660.0 122.060066 57818.613281 128.754608 22320.005859 134.059967 104839.789062 195.076401 702448.0625 260.237579 24350.59375 262.251617 106529.398438 274.252197 49074.699219 285.896332 30393.707031 288.10849 45993.441406 288.164246 299664.90625 288.17984 197017.484375 288.231628 44353424.0 288.29834 269028.4375 288.372162 34901.835938 289.235382 34721.601562 363.263489 4066393.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345806 PEPMASS=389.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C23H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-24-22(23(27)28)15-18-17-25-21-13-12-19(26)16-20(18)21/h12-13,16-17,22,24-26H,2-11,14-15H2,1H3,(H,27,28)/t22-/m0/s1 INCHIAUX=KLXKXRHYJVADAF-QFIPXVFZSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345806 SCANS=2779 51.01556 40337.847656 51.48867 21282.449219 53.49585 21775.408203 57.070839 53627.117188 60.045071 60557.398438 71.086197 77284.179688 72.732918 18900.449219 74.02401 41669.703125 74.084419 19480.269531 79.166939 20638.345703 83.848419 20251.863281 84.198479 20724.130859 85.101677 62995.378906 88.039833 1486232.625 88.044373 19560.117188 92.551193 54193.246094 103.054207 24967.660156 109.904694 21952.796875 115.054558 27805.148438 118.045647 22243.138672 120.080963 63056.742188 132.080673 62358.851562 133.051865 41385.441406 134.05983 446276.28125 146.05983 62834.277344 148.043793 42812.972656 148.051025 102852.476562 148.055908 97344.289062 148.0755 16812616.0 148.095123 100500.820312 148.100113 145352.21875 148.113937 28221.755859 152.150192 24807.878906 158.059875 185902.046875 159.045059 29390.982422 159.067368 44701.320312 160.039276 61004.667969 160.075485 1215703.875 160.089081 40208.1875 162.054718 5406028.5 162.082932 29187.757812 173.281067 24641.724609 176.069855 29912.689453 186.054733 506426.0625 186.221191 348459.875 204.025757 103094.148438 204.034378 104625.289062 204.065292 17552344.0 204.105591 104980.375 204.115784 35122.941406 242.211014 2766619.0 242.236984 31969.039062 244.224625 31038.789062 343.274048 544926.6875 355.477631 22596.267578 372.242676 112328.007812 389.279144 6715060.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345807 PEPMASS=389.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C23H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-24-22(23(27)28)15-18-17-25-21-13-12-19(26)16-20(18)21/h12-13,16-17,22,24-26H,2-11,14-15H2,1H3,(H,27,28)/t22-/m0/s1 INCHIAUX=KLXKXRHYJVADAF-QFIPXVFZSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345807 SCANS=2780 51.151211 60862.796875 51.225441 47106.429688 54.451962 52834.226562 57.070599 114165.554688 57.725788 53232.160156 60.04504 263680.03125 61.201778 54021.519531 63.19759 56552.003906 69.07048 57829.871094 69.495827 64940.472656 71.086197 165087.125 74.024361 112565.0625 85.101967 90387.8125 88.039848 3318608.0 88.045303 161861.3125 90.006653 56711.921875 92.5522 564464.625 109.275993 59412.113281 120.080429 143464.53125 132.080872 114443.109375 133.052597 87793.390625 134.060028 1006200.3125 146.059647 131772.375 148.050873 247040.265625 148.075516 37030568.0 148.099838 288566.09375 158.059738 372682.90625 159.067871 129034.414062 160.039001 114824.632812 160.075531 2661660.5 162.054733 11531128.0 186.054916 1147113.125 186.221695 677222.5 204.065323 38732008.0 204.104385 194960.171875 204.116638 82241.523438 242.211044 6014062.5 310.631958 81696.625 312.224396 71387.039062 326.240356 78069.226562 343.273651 1116802.25 372.24469 663554.25 389.175323 115787.210938 389.279205 15485345.0 392.83963 80521.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016345808 PEPMASS=389.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C23H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-24-22(23(27)28)15-18-17-25-21-13-12-19(26)16-20(18)21/h12-13,16-17,22,24-26H,2-11,14-15H2,1H3,(H,27,28)/t22-/m0/s1 INCHIAUX=KLXKXRHYJVADAF-QFIPXVFZSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345808 SCANS=2781 65.850922 2033.060913 75.971558 2116.384033 83.378906 2215.167236 88.040138 3931.794922 89.421707 2098.729248 92.551498 6118.439453 96.041847 2407.86377 127.562759 2273.618164 148.075531 43579.320312 160.075531 6383.675293 162.05452 19247.425781 204.065582 39914.585938 233.374374 2479.579102 242.210754 4434.92041 282.192963 2721.429443 284.86438 2556.362793 339.948883 2307.871338 389.280426 23281.798828 END IONS BEGIN IONS TITLE=CCMSLIB00016345809 PEPMASS=411.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C23H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-24-22(23(27)28)15-18-17-25-21-13-12-19(26)16-20(18)21/h12-13,16-17,22,24-26H,2-11,14-15H2,1H3,(H,27,28)/t22-/m0/s1 INCHIAUX=KLXKXRHYJVADAF-QFIPXVFZSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345809 SCANS=2782 52.511749 1816.473877 57.17934 1871.096313 58.968788 2037.055298 61.749741 1942.464722 68.047722 2472.847168 90.314522 2327.049805 92.552582 4053.219238 96.068703 4060.461182 109.076263 34429.785156 109.644363 2512.746338 110.079582 22140.349609 124.086647 4542.569336 125.089287 2693.137451 126.102303 6446.286621 130.700928 2621.2854 151.075089 14571.508789 152.080872 4101.36084 153.065659 8063.366699 154.069443 9091.69043 154.870178 3320.169678 168.101807 4107.703125 168.113037 18645.15625 169.117432 14985.773438 170.092102 28694.443359 170.118256 4857.257812 171.096283 25215.580078 172.096313 9666.541992 180.113144 3609.190674 181.115982 3239.363281 194.092255 5286.543945 195.095688 7294.741211 196.096985 4983.865723 198.051804 23170.353516 198.22142 6789.289551 199.224625 10082.746094 200.229324 4020.167725 207.447205 2621.180176 212.102509 59367.558594 213.106049 85536.078125 214.108078 53855.761719 220.203003 48162.363281 224.10199 14800.711914 225.105591 29923.65625 226.046799 24406.111328 226.107864 20315.748047 226.252411 30344.679688 238.214157 12749.28418 241.270584 4426.508301 264.170837 2874.895752 264.192871 134078.484375 410.963806 6211.268555 411.260803 253319.203125 411.321991 352597.625 411.368195 4901.050293 411.467804 28184.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016345810 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(20)21/h19H,2-17H2,1H3,(H,20,21) INCHIAUX=ZDWODGRRMAVDPA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345810 SCANS=2783 50.856079 4351.559082 53.865749 4432.869141 55.055431 7994.588379 57.068192 7951.898926 57.070789 95738.351562 62.045441 6088.744629 69.070648 259203.515625 69.073914 3923.559082 69.074577 8252.642578 71.082497 9025.978516 71.086212 108397.46875 73.065514 59195.71875 75.07061 27448.376953 79.054764 49467.199219 81.070686 5998.527832 82.151611 6616.473633 83.002823 6158.190918 85.101791 72812.304688 92.550957 18635.5625 96.081223 65496.160156 97.059273 8578.27832 97.065208 131479.921875 110.096077 7356.657715 114.091553 1150816.875 114.103882 11279.665039 115.075546 116226.296875 120.08075 12516.451172 125.153038 5532.351074 128.10704 41843.191406 129.327209 5768.625977 132.101761 102080.804688 142.370789 5712.576172 154.449066 6987.17041 184.20578 49550.324219 186.221466 260469.671875 196.554535 7713.088867 223.217896 7282.545898 241.271469 33853.695312 254.283737 14545.426758 264.268158 65035.179688 282.278656 1270641.875 300.130371 7524.803223 300.176636 18166.076172 300.218201 62277.132812 300.232483 58726.097656 300.289185 12075142.0 300.343994 64722.320312 300.360565 87778.429688 300.380524 31082.75 300.4216 10837.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016345811 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(20)21/h19H,2-17H2,1H3,(H,20,21) INCHIAUX=ZDWODGRRMAVDPA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345811 SCANS=2784 55.330978 125562.929688 57.06852 121645.554688 57.070808 1327070.875 64.373878 161896.84375 68.016243 155722.578125 69.070633 4035518.5 70.121002 129123.054688 71.086273 1377616.75 73.065437 780426.5 75.07058 592453.9375 79.054718 580496.3125 79.806534 136252.203125 85.101601 824587.4375 92.55114 687005.4375 96.081253 878115.625 97.06514 1871732.75 114.091553 16072947.0 114.097771 251686.34375 114.09993 257307.4375 115.075546 1876213.125 128.106888 409197.78125 132.101883 1431930.5 184.205078 740016.8125 186.221375 4091632.5 193.302811 185086.890625 254.283447 507186.0625 264.26889 922057.125 282.278656 19737082.0 300.218445 1721350.5 300.232697 1536590.375 300.289215 262505248.0 300.344421 1224990.375 300.360901 1872950.75 300.380707 685138.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345812 PEPMASS=357.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Dodecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-3-4-5-6-7-8-9-10-11-13-16-21-17-14-12-15-19(20(24)25)22-18(2)23/h19,21H,3-17H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=MHEIHRGOPQBQIV-IBGZPJMESA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345812 SCANS=2785 57.07085 285050.34375 60.04517 251106.9375 63.553741 132306.90625 69.070801 159156.46875 71.086197 290430.8125 74.246773 146391.015625 78.787216 125787.726562 84.08136 26230974.0 85.065308 873847.5 85.10144 174797.5625 86.096962 1390562.75 89.325607 409059.84375 92.551353 277879.6875 98.096802 447682.375 98.519203 163768.828125 101.248413 164215.234375 102.091652 380252.09375 103.671448 134655.984375 112.075706 307852.5 126.09137 4358592.0 126.215439 171302.90625 128.107162 844671.25 129.102356 1606419.0 130.078598 259131.671875 130.086227 16294798.0 153.102249 200428.859375 154.086227 523051.0625 172.096466 2220833.5 179.424011 184668.078125 186.221497 2930488.25 189.123154 162773.09375 198.221619 275624.96875 238.253342 902212.8125 252.248047 612062.25 252.268112 35290876.0 254.283997 2867483.25 269.295258 501218.625 270.278717 5760089.0 279.279907 723258.125 280.262817 796007.9375 297.289459 15709785.0 298.272949 852414.8125 303.447693 181054.796875 313.321991 1423474.625 315.300018 14559656.0 321.288971 1066730.75 339.301178 675341.3125 354.061798 220598.953125 357.193024 479206.71875 357.218048 1500278.125 357.236603 1066743.625 357.310516 213420560.0 357.381958 1195298.5 357.402496 1420259.0 357.429443 581181.0625 357.454956 243483.03125 360.609436 190003.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016345813 PEPMASS=357.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Dodecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-3-4-5-6-7-8-9-10-11-13-16-21-17-14-12-15-19(20(24)25)22-18(2)23/h19,21H,3-17H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=MHEIHRGOPQBQIV-IBGZPJMESA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345813 SCANS=2786 56.050499 34263.648438 57.070728 58550.023438 60.045151 119685.914062 61.59726 24620.529297 63.383301 27722.484375 67.054962 54535.914062 69.070831 36840.6875 70.964302 24296.230469 71.086563 35217.621094 72.045227 47784.828125 73.119049 28929.628906 74.024513 32141.552734 84.059563 27545.208984 84.08136 7344002.0 84.086769 54328.113281 85.065338 246399.296875 85.101677 45787.894531 86.096947 329205.15625 86.686249 28338.832031 88.993736 31781.863281 89.325562 116944.992188 89.330589 30679.392578 92.437286 27708.988281 92.549019 89489.695312 98.096672 143985.46875 102.091629 101496.5 108.567642 26550.310547 110.096413 41991.300781 112.075844 66913.40625 112.112541 33939.007812 113.700302 28513.240234 117.387398 29895.746094 126.09137 1216003.25 127.445778 30338.908203 128.107086 210767.65625 129.102203 426894.34375 130.086212 4494571.5 147.112442 67976.5 149.432526 29668.410156 154.085907 149486.640625 155.868835 36074.5625 172.096634 608353.0625 186.221634 811879.8125 189.123428 56473.820312 193.010391 33665.675781 198.221542 120208.96875 238.25267 321524.125 252.268127 10085758.0 254.28392 840916.9375 262.253479 34753.21875 269.292664 183809.109375 270.278809 1868615.375 279.279572 191321.625 280.262421 291049.34375 297.289459 4451907.5 298.273651 194575.0 313.320618 448299.0 315.300018 4111351.75 315.338135 75779.429688 316.249329 60102.289062 321.289154 347480.125 339.299988 222431.3125 357.115448 49116.023438 357.217621 381755.96875 357.236328 260520.34375 357.310547 62666024.0 357.344025 1124247.5 357.381317 428170.96875 357.402069 450536.6875 357.428772 188099.375 357.454559 86358.875 357.480072 63039.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016345814 PEPMASS=357.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Dodecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-3-4-5-6-7-8-9-10-11-13-16-21-17-14-12-15-19(20(24)25)22-18(2)23/h19,21H,3-17H2,1-2H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=MHEIHRGOPQBQIV-IBGZPJMESA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:4595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345814 SCANS=2787 56.777321 1796.047729 57.070801 2223.399902 65.75222 2269.770996 68.748253 1994.602173 73.393707 1969.763672 74.732658 2048.389404 82.064903 2676.838867 84.07634 3791.980957 84.081337 66666.789062 86.096771 4625.038574 88.8097 2167.372559 89.060158 7115.342285 92.547859 4306.666504 92.554123 8077.263672 98.09697 2428.701904 114.47998 2639.799316 123.080902 2528.17749 126.091423 10283.514648 130.086212 36998.035156 133.085648 7909.09082 157.853897 2630.321777 160.096024 3775.31543 172.096863 7253.390625 177.111816 2851.83667 186.221634 7694.866699 211.233017 2596.745361 252.268021 85721.65625 252.294678 3567.383545 253.271973 4614.460449 254.284088 6912.01123 270.279114 15278.428711 277.37262 2978.926758 297.289612 48689.046875 312.255066 3408.250244 313.32254 4408.137207 315.300232 42080.652344 321.241394 3079.67749 321.288086 4498.79834 322.245514 2749.19873 339.298401 3164.077148 340.257568 3821.512451 342.641113 2614.044189 357.193787 3419.254883 357.21875 4815.125488 357.310638 788789.125 357.400757 3115.748535 END IONS BEGIN IONS TITLE=CCMSLIB00016345815 PEPMASS=304.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Dodecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C21H37N/c1-3-4-5-6-7-8-9-10-11-15-18-22-20(2)19-21-16-13-12-14-17-21/h12-14,16-17,20,22H,3-11,15,18-19H2,1-2H3 INCHIAUX=WFTRJANWEZRYKY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345815 SCANS=2788 57.070759 214330.34375 57.79084 58982.957031 60.70282 61806.148438 62.16188 55895.679688 65.491913 64628.1875 70.410156 71460.046875 71.086327 153588.59375 76.073982 117722.625 85.101898 182709.046875 90.740517 66485.664062 91.054718 16043041.0 92.552673 612363.0625 105.070007 242674.140625 119.085648 9592720.0 128.23938 73694.914062 186.221497 3906660.75 212.236298 522731.34375 228.767853 73494.609375 304.226562 312054.65625 304.243927 201798.390625 304.299255 43443148.0 304.371063 290782.28125 325.087952 69216.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016345816 PEPMASS=304.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Dodecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C21H37N/c1-3-4-5-6-7-8-9-10-11-15-18-22-20(2)19-21-16-13-12-14-17-21/h12-14,16-17,20,22H,3-11,15,18-19H2,1-2H3 INCHIAUX=WFTRJANWEZRYKY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:4596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345816 SCANS=2789 54.75724 1992.684937 60.079311 1792.965454 61.807781 1724.27832 64.772057 1994.959351 69.070618 36196.742188 71.049828 3429.694092 83.085991 3496.938965 90.977173 2136.435059 91.054741 144827.671875 91.05941 1563.091675 92.550041 8419.401367 97.970413 2277.945801 105.069923 14267.461914 109.101082 3339.336914 111.117104 192280.703125 111.123413 2129.44873 111.125366 2803.462158 113.060097 2111.915039 116.577843 2070.122314 119.085701 93853.335938 121.101547 2379.710449 123.117348 2751.60376 151.111603 2578.879639 157.049179 2453.903076 169.086075 2520.831543 186.221481 40619.429688 194.653168 2532.945068 199.169052 46507.898438 212.23735 9725.354492 223.171066 2914.408447 223.204071 2393.848389 230.979416 2320.105713 241.21434 2600.293701 251.200089 6970.32959 269.174683 3658.634033 269.209869 5613.216797 286.249817 2966.784668 303.771912 3393.218262 304.226471 9334.533203 304.271515 25401.220703 304.299316 742394.3125 304.355682 5749.381836 END IONS BEGIN IONS TITLE=CCMSLIB00016345817 PEPMASS=304.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Dodecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C21H37N/c1-3-4-5-6-7-8-9-10-11-15-18-22-20(2)19-21-16-13-12-14-17-21/h12-14,16-17,20,22H,3-11,15,18-19H2,1-2H3 INCHIAUX=WFTRJANWEZRYKY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:3356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345817 SCANS=2790 54.24535 1715.66748 64.527763 2053.163818 82.281883 1902.928467 91.054771 11947.272461 92.551086 4481.547852 105.070351 3945.2146 119.085693 7100.055176 304.264374 5526.43457 304.29953 33710.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016345818 PEPMASS=409.317 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Dodecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C22H40N4O3/c1-3-4-5-6-7-8-9-10-11-12-14-23-15-13-21(27)25-20(22(28)29)16-19-17-24-18-26(19)2/h17-18,20,23H,3-16H2,1-2H3,(H,25,27)(H,28,29)/t20-/m0/s1 INCHIAUX=XUBSSVYGSAVLFD-FQEVSTJZSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345818 SCANS=2791 53.024948 22743.505859 69.991043 17702.349609 71.482437 18709.568359 81.862297 20253.810547 83.061081 40309.871094 92.549263 57939.445312 92.55542 30997.044922 95.061111 36481.5 96.06852 195061.375 97.076439 50000.71875 102.327316 37352.253906 107.061058 21545.609375 109.060738 23223.585938 109.076286 3147317.25 110.071518 232199.234375 112.040337 28168.041016 124.086998 451243.71875 125.07135 55137.871094 126.102592 586124.5 135.055176 37645.488281 139.495956 20115.019531 150.102478 347014.25 151.085907 48108.644531 152.069305 31072.828125 152.081711 432723.53125 153.065674 1102908.125 164.082047 70270.507812 164.848633 23800.898438 166.097275 314559.4375 168.1017 26967.71875 168.1129 2272169.75 170.092163 3304149.5 178.097183 29842.519531 180.077209 141434.671875 180.112793 482050.59375 192.077789 33011.363281 194.092194 999786.75 194.118561 24416.380859 198.206985 20177.884766 198.22142 1139403.625 198.24025 35322.320312 200.547958 18026.279297 206.092438 86770.742188 212.060364 68344.304688 212.102676 10943304.0 212.237305 143181.578125 224.102646 3451697.0 226.252258 57270.269531 240.23172 22766.609375 240.26857 33216.949219 241.131042 19240.824219 257.258331 35207.425781 258.242249 131127.359375 330.314545 17823.693359 347.316254 69442.945312 365.328033 157547.671875 391.304565 26835.660156 396.946594 21808.736328 409.204681 113150.625 409.226166 86732.109375 409.316681 15653757.0 409.40625 72218.21875 409.429901 117153.117188 409.961151 28539.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016345819 PEPMASS=409.317 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Dodecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C22H40N4O3/c1-3-4-5-6-7-8-9-10-11-12-14-23-15-13-21(27)25-20(22(28)29)16-19-17-24-18-26(19)2/h17-18,20,23H,3-16H2,1-2H3,(H,25,27)(H,28,29)/t20-/m0/s1 INCHIAUX=XUBSSVYGSAVLFD-FQEVSTJZSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345819 SCANS=2792 51.170528 43515.03125 55.699409 40832.414062 69.141182 39543.148438 72.798653 49885.800781 78.066597 43609.363281 83.060921 124425.015625 86.547249 47964.75 92.548553 120070.898438 92.554764 190950.28125 95.061401 117910.929688 96.068321 448916.5 97.076363 122209.039062 102.32711 96439.546875 105.944923 49647.730469 108.59668 53742.4375 109.076286 7687706.0 110.07132 232262.46875 118.473824 49850.859375 124.086937 978256.3125 125.071182 87659.921875 126.10257 1444859.375 150.102493 790265.75 151.085983 146744.34375 152.081451 460501.1875 153.06572 2451317.0 156.076828 72940.570312 164.08197 83583.71875 166.09729 623430.8125 168.112946 5681363.0 169.259476 52864.488281 170.092163 7658944.5 180.076813 178600.4375 180.112961 1337870.5 194.078583 46205.695312 194.092239 2308305.0 194.110153 113480.257812 198.088013 59988.910156 198.221481 2560753.0 206.092285 91922.460938 212.061554 175839.71875 212.086624 341572.875 212.102661 24433288.0 212.237015 294860.46875 224.102615 7485996.5 226.252274 165550.84375 257.25824 143042.515625 258.241547 478552.1875 266.657959 55288.835938 288.933624 55592.550781 347.317108 174091.734375 365.325989 467083.96875 409.204651 259590.28125 409.316742 37443356.0 409.402771 162855.421875 409.430145 283005.625 410.318634 108862.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016345820 PEPMASS=463.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Dodecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C26H42N2O5/c1-3-4-5-6-7-8-9-10-11-15-18-27-22(20-24(29)30)25(31)28-23(26(32)33-2)19-21-16-13-12-14-17-21/h12-14,16-17,22-23,27H,3-11,15,18-20H2,1-2H3,(H,28,31)(H,29,30) INCHIAUX=LBAZGTXTXCOYCS-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345820 SCANS=2793 51.47934 236119.3125 57.070889 101688.5 64.055557 18263.484375 71.086288 173789.453125 77.183868 18251.945312 84.044952 172645.15625 85.101837 143057.90625 88.039864 176419.34375 91.054787 115673.132812 92.548767 51957.84375 92.554993 53403.472656 99.117157 45535.269531 101.608971 17620.085938 102.055328 540494.0625 104.717056 18628.892578 109.159264 18018.871094 113.132751 29345.599609 118.264847 17032.035156 120.080887 825786.875 121.064522 38097.945312 131.048492 37015.65625 132.079895 29431.707031 162.092056 20090.023438 163.075043 80891.992188 166.265701 16908.652344 169.19519 42138.949219 169.580566 17134.300781 175.085876 37689.730469 177.740662 20394.904297 178.08551 37710.570312 179.480789 18259.837891 180.085449 38965.457031 180.101669 1555830.0 180.113586 33209.679688 186.221283 43577.113281 189.101608 54895.515625 192.102036 70599.929688 196.205902 105992.265625 200.070984 60849.683594 212.221069 12030.839844 212.236923 543225.0625 214.215912 36114.9375 215.43483 18334.080078 218.079575 17729.013672 224.200684 36716.320312 238.21611 141968.84375 249.123154 76365.875 255.058578 18203.173828 256.171326 75497.898438 256.226654 10393258.0 256.269775 42338.53125 256.282776 73350.929688 281.004578 18944.466797 311.163391 20519.478516 315.278076 123228.765625 334.273163 216181.328125 343.273743 1594695.375 352.283661 78610.609375 357.289825 43354.855469 357.783112 20651.980469 385.283508 27749.974609 403.294891 2328384.75 417.310608 39895.859375 445.305084 127821.835938 463.315796 4278582.5 463.451904 26233.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016345821 PEPMASS=463.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Dodecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C26H42N2O5/c1-3-4-5-6-7-8-9-10-11-15-18-27-22(20-24(29)30)25(31)28-23(26(32)33-2)19-21-16-13-12-14-17-21/h12-14,16-17,22-23,27H,3-11,15,18-20H2,1-2H3,(H,28,31)(H,29,30) INCHIAUX=LBAZGTXTXCOYCS-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345821 SCANS=2794 51.323269 74033.0625 51.476749 166443.953125 51.479359 2038392.875 54.65229 86083.429688 57.068218 101036.75 57.07074 1376402.625 64.055389 249766.59375 71.082603 113795.421875 71.086243 1860975.25 84.045013 1522174.25 85.101753 1877389.75 88.034599 149378.671875 88.039833 2032493.875 91.054688 987975.9375 92.550056 314561.09375 94.490173 88172.242188 97.579727 102230.898438 99.11705 363375.84375 100.99807 106985.726562 102.048241 207993.171875 102.055267 6041808.5 105.884644 89948.632812 107.182549 104853.632812 113.132507 466483.03125 120.080856 9201759.0 120.087891 98386.742188 121.064873 355812.34375 127.147583 178321.0 129.927353 121306.492188 130.064713 250825.65625 131.048935 376673.0 132.080048 195159.84375 137.205811 94369.03125 148.075577 202679.765625 163.074905 638392.5 169.194931 297377.4375 175.086273 455121.8125 178.085602 279108.0 180.101608 15420382.0 186.221207 464852.375 189.101761 546180.3125 190.086166 282572.375 192.101471 757940.0 196.205887 1160512.375 200.070679 610987.5625 212.236893 5561377.0 212.257111 253225.078125 214.216171 427387.75 218.080978 196277.609375 224.200073 478390.6875 226.215591 122860.078125 238.21608 1609474.25 249.123749 707699.75 256.154999 233082.671875 256.170898 751552.6875 256.182068 692810.75 256.226624 105250744.0 256.271393 435657.09375 256.282806 787283.75 260.090881 340621.5 288.267609 215831.640625 315.278809 972582.5625 343.273743 16290706.0 357.291779 596577.1875 375.301178 150628.4375 385.284302 319047.65625 392.653961 104604.515625 403.294891 21216180.0 417.310883 324587.84375 445.305054 1240184.375 463.178345 302581.5 463.315765 38134676.0 463.4505 251273.65625 467.533478 113749.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016345822 PEPMASS=463.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Dodecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C26H42N2O5/c1-3-4-5-6-7-8-9-10-11-15-18-27-22(20-24(29)30)25(31)28-23(26(32)33-2)19-21-16-13-12-14-17-21/h12-14,16-17,22-23,27H,3-11,15,18-20H2,1-2H3,(H,28,31)(H,29,30) INCHIAUX=LBAZGTXTXCOYCS-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:4588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345822 SCANS=2795 51.479321 13474.583008 57.07053 9279.795898 64.720787 2513.25415 71.085999 12675.78418 84.044693 12496.564453 85.101463 11081.018555 88.039757 14679.015625 91.054749 6643.819336 92.54818 3580.817871 92.553413 9027.467773 102.055298 34678.144531 113.032631 2716.62793 120.072533 3378.79248 120.080963 58690.09375 130.065277 2581.602051 163.075378 4799.87793 167.055099 4177.537598 169.194626 3263.278809 180.1017 89894.90625 180.114059 1932.431396 196.205322 7579.35498 200.070709 4561.73584 212.23735 32170.806641 214.215683 3669.966797 223.062546 14895.537109 225.042084 14247.516602 238.216309 9658.348633 249.122696 6041.805176 256.226715 632306.3125 299.061096 27103.265625 315.279205 7840.018555 343.273804 101716.085938 355.06662 3407.25708 403.295105 125708.3125 403.339447 2125.633789 445.306396 3737.394043 463.31601 240952.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016345823 PEPMASS=463.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Dodecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C26H42N2O5/c1-3-4-5-6-7-8-9-10-11-15-18-27-22(20-24(29)30)25(31)28-23(26(32)33-2)19-21-16-13-12-14-17-21/h12-14,16-17,22-23,27H,3-11,15,18-20H2,1-2H3,(H,28,31)(H,29,30) INCHIAUX=LBAZGTXTXCOYCS-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:3354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345823 SCANS=2796 83.975304 2420.366455 92.270653 2655.13501 92.547958 5337.495117 92.554314 7156.714844 99.335602 2352.106689 120.080704 2916.601562 180.101242 2566.5979 183.603485 2451.565186 190.706512 2425.428711 256.226654 28397.089844 343.275482 5848.818359 345.199829 2557.919189 374.178833 2592.197754 377.838837 2774.732666 403.293335 4356.736816 463.315613 10541.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016345824 PEPMASS=395.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-20(26)25-19(21(27)28)15-18-16-23-17-24-18/h16-17,19,22H,2-15H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=ZDOXEWXSNDKAJF-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345824 SCANS=2797 61.12397 383531.40625 71.101799 411931.5 81.000191 393770.46875 82.053452 791052.8125 83.061043 800964.5 92.551422 1772973.5 93.04493 581608.9375 95.06073 2823903.5 110.071518 129040400.0 134.071243 1115224.0 134.931458 373536.75 138.065582 2211676.25 146.071671 398235.65625 152.081665 86162032.0 156.066254 1396007.75 156.076584 102152128.0 164.081635 15668771.0 180.060242 931069.625 180.076462 33730624.0 182.091293 617416.125 186.220596 2161485.25 192.075974 4172837.75 198.072632 1531988.125 198.087082 112392432.0 198.206985 465799.59375 198.22139 25263254.0 198.240219 755524.9375 210.071182 654401.75 210.087021 49686908.0 258.24234 78013488.0 349.294586 696502.5625 370.37204 477939.25 377.290588 662186.0625 395.300995 130352664.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345825 PEPMASS=395.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-13-22-14-12-20(26)25-19(21(27)28)15-18-16-23-17-24-18/h16-17,19,22H,2-15H2,1H3,(H,23,24)(H,25,26)(H,27,28) INCHIAUX=ZDOXEWXSNDKAJF-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:4600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345825 SCANS=2798 59.106899 1997.001343 65.799553 2244.701416 79.271187 2470.310791 81.070747 2212.269531 89.060364 3255.856445 90.235497 2369.678955 92.548569 5224.715332 92.55481 8622.400391 110.071541 81812.4375 120.193832 2469.104248 138.066483 3869.101807 152.081604 53241.285156 153.177185 2733.34668 156.076645 60528.445312 164.082062 10928.758789 180.076721 17289.802734 195.12204 3276.80249 196.12648 4734.643066 198.087158 62764.832031 198.221375 19296.953125 210.086853 22486.886719 243.509659 2386.252197 258.24234 50738.460938 259.168854 3659.471436 354.369965 5457.540039 354.409119 26355.326172 378.303192 5038.75 395.245575 4823.064453 395.301575 124904.0625 395.354919 3501.218018 395.437134 20832.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016345826 PEPMASS=344.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Dodecanal (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C18H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(17(22)23)13-12-15-21-18(19)24/h16,20H,2-15H2,1H3,(H,22,23)(H3,19,21,24)/t16-/m0/s1 INCHIAUX=VHXNUXJLKYGPNO-INIZCTEOSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345826 SCANS=2799 53.00602 38051.179688 57.070641 167645.359375 60.642361 31798.005859 68.498062 31935.572266 70.065857 4236721.0 70.069481 124686.195312 70.071404 104162.226562 70.946121 31683.664062 71.086243 195930.78125 75.026398 40653.554688 81.814148 71019.445312 84.081139 54764.554688 85.101784 213849.625 86.060417 65264.003906 92.550903 153369.65625 98.060387 225002.421875 113.071152 4190562.5 113.0784 67196.046875 114.047722 50502.238281 114.055183 705709.5 115.086868 312930.5 116.07074 672056.25 127.086456 467816.0 141.065765 86332.609375 158.376007 38022.269531 159.076248 1380821.375 169.053482 38885.953125 174.090942 51986.382812 186.196991 62271.300781 186.22142 3975838.25 186.234787 49238.050781 238.252502 3509795.25 265.263336 120080.742188 281.25827 14267214.0 281.341553 51252.003906 283.273865 4673424.5 284.257812 6884045.5 298.27655 158289.203125 301.284485 2154944.75 326.279449 76836.125 327.183258 294195.8125 327.199066 254103.09375 327.263611 39676852.0 327.327393 156675.21875 327.344757 294237.8125 344.203583 117841.796875 344.290131 18258518.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345827 PEPMASS=344.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Dodecanal (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C18H37N3O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-16(17(22)23)13-12-15-21-18(19)24/h16,20H,2-15H2,1H3,(H,22,23)(H3,19,21,24)/t16-/m0/s1 INCHIAUX=VHXNUXJLKYGPNO-INIZCTEOSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345827 SCANS=2800 56.896191 226001.78125 57.070591 352989.59375 70.065872 8972482.0 71.00013 209194.109375 71.08593 375462.625 72.266693 315144.4375 81.276367 256769.15625 81.814407 300456.59375 83.061218 236325.1875 85.101517 366567.65625 91.063026 259063.78125 92.548126 543380.5625 92.554321 808444.8125 98.059921 598903.375 104.707497 231409.484375 113.071182 9482101.0 113.206253 251061.015625 114.055206 1428273.25 115.086243 726708.5 116.070923 1938079.125 123.639717 239714.640625 127.011139 255287.875 127.085983 1080427.625 139.991257 315104.90625 159.076126 4122403.75 186.22139 12630055.0 210.871689 265568.125 238.252502 8513952.0 281.258362 30033152.0 283.273865 11416892.0 284.233521 401288.375 284.257812 14493224.0 301.284943 4676282.0 327.183014 567155.5 327.263611 86900072.0 344.290192 40902300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345828 PEPMASS=352.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-15-22(2)17-21(25)18-13-14-19(23)20(24)16-18/h13-14,16,21,23-25H,3-12,15,17H2,1-2H3 INCHIAUX=ULGHZXGQLNDHLW-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345828 SCANS=2801 57.06971 10843.577148 57.072319 9047.102539 59.55481 5410.056641 69.430206 4464.177246 71.085167 9104.31543 83.565758 7145.829102 85.100731 5965.709473 89.071861 4616.173828 92.552681 23640.839844 99.521606 4335.441406 107.048233 9858.320312 114.062988 5410.604492 119.048538 6202.311035 128.603455 4240.783203 135.043945 27295.798828 137.059525 273253.96875 137.069077 12045.59082 148.0737 8823.5 149.058548 5603.594238 151.062836 7643.638672 151.073608 32635.302734 165.076462 20201.111328 166.08606 434851.125 166.099243 12063.18457 178.080948 5669.975098 180.101608 307381.03125 180.116821 4896.255371 181.072556 4656.032227 182.076309 8981.257812 183.078903 6486.460449 198.220093 19618.058594 200.235046 5665.449707 210.220688 17365.125 212.235855 7481.888672 270.793793 5546.847168 274.046967 5054.225586 306.271271 21451.408203 334.189514 32967.074219 334.273407 5508999.5 334.338531 24346.878906 334.356995 35574.714844 352.283447 969839.4375 352.330048 6801.154297 352.393951 9531.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016345829 PEPMASS=352.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C21H37NO3/c1-3-4-5-6-7-8-9-10-11-12-15-22(2)17-21(25)18-13-14-19(23)20(24)16-18/h13-14,16,21,23-25H,3-12,15,17H2,1-2H3 INCHIAUX=ULGHZXGQLNDHLW-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345829 SCANS=2802 57.070869 95193.96875 57.072899 16414.515625 58.065941 22445.464844 62.37466 17026.587891 64.960358 15934.698242 65.115753 19096.298828 71.086082 66560.515625 83.566307 60975.636719 85.10173 47481.566406 88.449654 17051.466797 92.553543 54689.914062 107.049263 47774.691406 117.099121 19600.378906 119.049179 38134.777344 120.080688 41746.765625 126.433189 19201.935547 135.044052 163773.859375 137.05957 1578446.5 137.07518 24023.029297 141.733978 16222.277344 143.417786 19697.333984 144.101837 70081.8125 145.105103 43745.855469 148.075241 74107.007812 149.060242 22188.267578 151.062515 70763.828125 151.075241 125336.515625 163.075974 19873.021484 165.078308 134046.796875 166.08609 2591736.25 180.101654 1915993.25 181.073242 77853.554688 182.077164 115375.4375 183.078796 66590.039062 198.220901 138960.0625 200.236542 67474.351562 210.221817 66952.820312 212.236801 42491.78125 292.173218 28595.179688 319.247467 28239.316406 334.165314 81206.96875 334.190582 187023.984375 334.273438 29185724.0 334.33844 107245.765625 334.35791 188270.34375 334.406097 33819.128906 352.1922 66220.023438 352.283325 4021809.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345830 PEPMASS=331.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C18H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-16(21)12-13-17(19)18(22)23/h16-17,20-21H,2-15,19H2,1H3,(H,22,23)/t16?,17-/m0/s1 INCHIAUX=DKRMGNFIOMDYOR-DJNXLDHESA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345830 SCANS=2803 55.055069 486138.0625 56.050419 671643.5625 57.070728 202009.734375 59.027729 44081.4375 61.29528 44777.472656 61.78278 56040.226562 65.65551 48535.339844 66.645638 48784.503906 67.055183 56867.832031 71.086311 220653.34375 72.967972 55315.164062 74.024323 354168.03125 74.204498 52335.097656 79.167091 52843.519531 80.422279 59090.78125 81.192886 50854.886719 82.065697 6142860.5 82.822151 123420.734375 83.049896 181337.40625 84.081329 2362678.5 85.101677 151575.515625 86.096786 63899.597656 88.039841 503559.6875 92.552696 184632.25 96.081169 70091.390625 98.096863 136568.546875 100.07605 7862958.5 101.060097 215908.796875 109.701973 57629.351562 110.06012 95404.71875 114.09153 134373.546875 120.990868 55008.640625 128.070602 19993928.0 128.089996 107022.421875 142.085922 392254.59375 145.133316 204172.90625 146.063538 94669.570312 146.069229 71481.882812 146.081009 4002273.75 146.092957 118424.242188 186.196915 92252.671875 186.208084 77346.0 186.22142 5512489.5 198.221542 286308.4375 212.236618 84064.625 224.236923 1281715.75 238.252899 284531.53125 242.210648 706815.875 250.252655 738476.9375 252.268082 1406916.375 266.246246 104475.765625 267.278961 1662830.0 267.307281 112913.921875 268.263031 4612032.5 270.278412 122451.851562 278.246948 171296.40625 285.261749 71969.445312 285.29007 467001.1875 286.273865 1061509.75 295.273956 565112.875 296.257904 11121456.0 313.284302 7391218.0 314.076904 62054.207031 314.230072 98068.757812 314.26825 3595890.5 331.165924 100439.203125 331.212311 335643.0625 331.229736 271193.1875 331.29483 56326632.0 331.360596 286258.0 331.377472 377346.5625 331.399719 124452.335938 331.447296 96401.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016345831 PEPMASS=331.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C18H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17(18(22)23)13-12-16(21)15-19/h16-17,20-21H,2-15,19H2,1H3,(H,22,23)/t16?,17-/m0/s1 INCHIAUX=FXUZKWWCSSFXFY-DJNXLDHESA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345831 SCANS=2804 55.055069 486138.0625 56.050419 671643.5625 57.070728 202009.734375 59.027729 44081.4375 61.29528 44777.472656 61.78278 56040.226562 65.65551 48535.339844 66.645638 48784.503906 67.055183 56867.832031 71.086311 220653.34375 72.967972 55315.164062 74.024323 354168.03125 74.204498 52335.097656 79.167091 52843.519531 80.422279 59090.78125 81.192886 50854.886719 82.065697 6142860.5 82.822151 123420.734375 83.049896 181337.40625 84.081329 2362678.5 85.101677 151575.515625 86.096786 63899.597656 88.039841 503559.6875 92.552696 184632.25 96.081169 70091.390625 98.096863 136568.546875 100.07605 7862958.5 101.060097 215908.796875 109.701973 57629.351562 110.06012 95404.71875 114.09153 134373.546875 120.990868 55008.640625 128.070602 19993928.0 128.089996 107022.421875 142.085922 392254.59375 145.133316 204172.90625 146.063538 94669.570312 146.069229 71481.882812 146.081009 4002273.75 146.092957 118424.242188 186.196915 92252.671875 186.208084 77346.0 186.22142 5512489.5 198.221542 286308.4375 212.236618 84064.625 224.236923 1281715.75 238.252899 284531.53125 242.210648 706815.875 250.252655 738476.9375 252.268082 1406916.375 266.246246 104475.765625 267.278961 1662830.0 267.307281 112913.921875 268.263031 4612032.5 270.278412 122451.851562 278.246948 171296.40625 285.261749 71969.445312 285.29007 467001.1875 286.273865 1061509.75 295.273956 565112.875 296.257904 11121456.0 313.284302 7391218.0 314.076904 62054.207031 314.230072 98068.757812 314.26825 3595890.5 331.165924 100439.203125 331.212311 335643.0625 331.229736 271193.1875 331.29483 56326632.0 331.360596 286258.0 331.377472 377346.5625 331.399719 124452.335938 331.447296 96401.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016345832 PEPMASS=313.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C19H40N2O/c1-3-4-5-6-7-8-9-10-11-13-16-20-17-14-12-15-18-21-19(2)22/h20H,3-18H2,1-2H3,(H,21,22) INCHIAUX=QEEKLIUQJICSQD-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345832 SCANS=2805 57.07074 99600.625 60.045151 327707.9375 69.070587 340639.40625 71.086258 182476.375 72.016617 90685.445312 72.045113 1356591.625 78.3284 233685.34375 86.096947 5450435.5 92.553741 490429.6875 103.722382 92467.65625 128.093124 123672.929688 128.106964 8829818.0 128.114639 153765.203125 145.133331 560603.4375 148.107376 94903.757812 185.067505 94419.726562 186.221161 1141977.25 198.221954 350774.625 238.25267 173756.75 252.267685 260815.796875 254.283752 13516923.0 271.310669 103757.757812 313.245148 913991.5 313.261871 742682.125 313.320648 138107776.0 313.396667 849554.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345833 PEPMASS=313.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C19H40N2O/c1-3-4-5-6-7-8-9-10-11-13-16-20-17-14-12-15-18-21-19(2)22/h20H,3-18H2,1-2H3,(H,21,22) INCHIAUX=QEEKLIUQJICSQD-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345833 SCANS=2806 57.071239 209667.828125 60.04512 623981.5625 69.070557 888318.9375 70.927437 212717.59375 72.045036 3323850.5 78.328194 748087.4375 78.332581 407045.84375 82.358543 249182.4375 85.101532 415139.65625 86.096977 12758039.0 92.548393 861309.5625 92.554909 1172379.0 103.335899 228102.828125 112.112183 265469.25 125.332603 218420.6875 128.106979 22219896.0 128.11499 307300.84375 130.865372 241606.28125 145.133636 1879654.75 186.221481 2846573.75 198.22139 768532.4375 221.822693 225418.015625 233.172195 243878.0625 238.251923 321486.90625 252.268158 868387.0 254.283737 37250416.0 271.310547 768151.9375 313.179291 455686.09375 313.244171 2601012.0 313.261719 2004385.5 313.320648 405702048.0 313.380615 2405785.75 313.39624 2822824.5 313.418213 833676.25 313.440918 661883.8125 313.48465 450899.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016345834 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Dodecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18-16(17(20)21)14-22-15(2)19/h16,18H,3-14H2,1-2H3,(H,20,21)/t16-/m0/s1 INCHIAUX=MANOCFWDFBSXGD-INIZCTEOSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345834 SCANS=2807 56.050369 1539773.375 57.06823 127043.203125 57.070751 959143.75 58.06559 68113.546875 60.04541 358861.28125 60.940529 62595.984375 63.55085 63980.089844 64.055573 159676.140625 65.284103 67790.109375 67.446892 62587.492188 69.070503 108150.835938 70.029289 89852.539062 70.065826 3012974.5 71.082718 80923.304688 71.08622 1152187.125 74.060493 309204.4375 79.060257 93428.71875 83.085876 117160.898438 84.044937 497464.84375 84.081093 77369.414062 85.101624 1064101.0 88.039833 5136232.0 88.044823 104548.078125 88.483467 85686.367188 92.549553 443638.28125 92.555923 181094.8125 95.595047 71563.679688 97.101387 114776.546875 98.096947 79649.554688 102.049141 128458.546875 102.05526 1258290.375 103.039223 179121.6875 106.050163 652696.5 109.101517 76474.320312 112.111832 94280.539062 116.070953 178647.71875 130.04953 214450.171875 131.023621 119702.070312 131.033844 5965972.0 131.041885 96419.539062 148.060181 234024.5625 184.205658 353114.28125 186.221497 657273.125 210.200928 174130.140625 210.221436 6363684.0 228.231888 8577912.0 238.216019 656520.8125 256.170654 474357.0 256.181732 328039.53125 256.226654 63627096.0 256.270447 317160.6875 256.282715 455193.75 270.242371 6281732.5 270.264893 118527.46875 274.237183 11212086.0 298.238159 421226.3125 316.171478 335704.78125 316.247742 43104224.0 316.324615 1806367.75 332.887939 85115.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016345835 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Dodecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18-16(17(20)21)14-22-15(2)19/h16,18H,3-14H2,1-2H3,(H,20,21)/t16-/m0/s1 INCHIAUX=MANOCFWDFBSXGD-INIZCTEOSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:4602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345835 SCANS=2808 56.050228 4579.188965 57.070709 4630.925293 69.070587 2029.543213 70.065887 11450.423828 71.08622 4497.126465 83.086021 2734.19165 85.101677 2596.912842 88.039787 16498.738281 92.551231 5330.380371 92.996208 1953.337524 95.085899 4210.658203 102.05529 3526.077393 105.070068 2147.373535 106.050011 3881.636719 109.101631 4734.691406 121.101196 3535.8125 127.076134 2374.924072 129.542404 2042.921997 131.033951 18789.947266 135.116928 2962.292725 149.133728 2575.25 150.063293 2134.064209 158.153809 11970.558594 159.157486 11842.99707 165.421417 2101.429688 175.148621 2510.113037 185.636459 2246.037109 186.222336 2672.418945 187.330811 2511.739502 190.904388 2602.249268 196.679871 2501.250732 210.221786 21871.126953 221.151306 2521.665527 228.231995 30033.693359 256.226654 264814.1875 263.163727 7375.740723 270.241974 20703.833984 274.237213 46195.699219 281.141693 2470.692627 281.173126 5822.747559 281.207428 3250.527832 298.238678 4379.071289 298.274994 2696.815918 316.247894 244935.53125 316.278748 9823.699219 316.325348 13913.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016345836 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Dodecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-18-16(17(20)21)14-22-15(2)19/h16,18H,3-14H2,1-2H3,(H,20,21)/t16-/m0/s1 INCHIAUX=MANOCFWDFBSXGD-INIZCTEOSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345836 SCANS=2809 56.050369 1096582.75 57.070759 633238.0 58.240372 106423.304688 59.67429 98916.765625 60.04501 109767.15625 70.065887 1883005.375 70.968178 153966.640625 71.086212 883134.125 82.977226 132398.484375 84.044769 285433.46875 85.101791 656982.0625 85.53064 101936.210938 88.034721 187224.109375 88.039864 2985632.5 92.552231 869118.3125 95.425911 105240.1875 102.055222 899509.375 106.049957 373929.59375 116.070877 197360.578125 120.285889 116752.757812 128.615753 103069.117188 130.049271 120950.609375 131.03392 3989471.5 145.937897 100456.484375 148.060242 241148.84375 172.528458 146949.921875 184.205307 157091.453125 186.221222 535311.5625 192.111801 129415.921875 210.200867 135356.234375 210.221344 4490750.5 219.118301 114623.757812 228.209396 269695.6875 228.232086 5933179.5 238.216248 441938.4375 256.170929 324815.375 256.226715 44892780.0 270.242462 4415628.5 271.651001 122145.90625 274.237122 7881946.5 298.237762 427497.125 316.247742 34634300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345837 PEPMASS=306.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-14-17-21-18-20(22)19-15-12-11-13-16-19/h11-13,15-16,20-22H,2-10,14,17-18H2,1H3 INCHIAUX=VMDLHNHEYMFCRE-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345837 SCANS=2810 55.792511 13825.473633 57.06897 13035.986328 57.07085 128173.46875 71.083054 16692.259766 71.086258 110478.210938 72.06543 50742.046875 82.157066 17815.177734 85.101784 80422.390625 92.552406 106469.398438 93.070412 42221.175781 103.054878 83631.484375 105.070168 695693.125 105.075729 17645.248047 117.070183 57944.175781 120.08091 3654636.75 134.096344 2358823.0 183.358429 20576.970703 187.203949 18289.380859 196.205338 18400.083984 232.590195 21758.78125 269.632446 19182.123047 282.671661 22280.128906 288.144348 30316.701172 288.200989 184667.4375 288.216583 115251.085938 288.268036 24249386.0 288.334198 152806.296875 306.278534 4351619.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345838 PEPMASS=306.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-14-17-21-18-20(22)19-15-12-11-13-16-19/h11-13,15-16,20-22H,2-10,14,17-18H2,1H3 INCHIAUX=VMDLHNHEYMFCRE-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345838 SCANS=2811 52.565159 32872.707031 57.07082 405867.4375 58.08522 35576.144531 60.80899 37781.441406 64.737534 35443.945312 70.294792 47511.660156 71.086288 321851.15625 72.065407 177653.046875 85.101669 173622.96875 92.553848 151107.84375 93.070457 99919.570312 103.054314 214970.890625 105.063171 86612.5625 105.070236 2159160.75 117.069992 173029.546875 119.214111 44564.417969 120.080887 11543284.0 134.096344 7529598.0 150.123886 49399.953125 165.523911 45969.523438 288.182068 212149.578125 288.20105 561971.625 288.216034 410927.65625 288.268036 81872904.0 288.32135 457461.21875 288.334991 559922.3125 288.354462 181390.203125 288.391174 76563.117188 306.278442 16005716.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345839 PEPMASS=310.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C14H32NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-19-20(16,17)18/h15H,2-14H2,1H3,(H2,16,17,18) INCHIAUX=WLYARSMLAWBLOI-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345839 SCANS=2812 53.058239 93192.460938 55.34296 20162.304688 56.491032 17441.417969 56.77565 18001.539062 57.070648 146533.328125 58.066021 193642.203125 65.244019 18364.828125 66.432472 17689.220703 69.070473 22338.738281 71.086159 144673.734375 85.101547 88758.359375 90.799637 20143.328125 92.554237 81120.257812 148.932816 27713.726562 203.241119 23192.951172 212.149536 31074.597656 212.157593 30917.203125 212.194641 272756.40625 212.203979 176202.9375 212.236938 38124120.0 212.270493 229009.28125 212.279251 249512.4375 212.291443 99437.101562 212.302185 53090.273438 289.755859 20726.75 310.213501 4905882.0 327.581909 32202.275391 END IONS BEGIN IONS TITLE=CCMSLIB00016345840 PEPMASS=354.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C15H32NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15(17)18)13-22-23(19,20)21/h14,16H,2-13H2,1H3,(H,17,18)(H2,19,20,21)/t14-/m0/s1 INCHIAUX=PLOVJAUHZDYHPT-AWEZNQCLSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345840 SCANS=2813 54.266609 15905.185547 56.050339 477849.0625 57.068481 14421.303711 57.07074 191264.328125 57.073238 30331.224609 58.065609 41734.53125 64.055237 60427.699219 69.070389 38788.792969 70.029556 37123.097656 70.065857 943619.9375 71.08625 206461.34375 74.060677 39842.945312 75.733337 16654.089844 83.086113 23560.181641 84.044884 144308.25 85.10173 154512.078125 88.039818 1024429.25 92.553413 93793.625 95.085564 25234.083984 97.101089 22793.859375 98.096359 42136.757812 102.055267 358845.6875 124.937134 55103.078125 173.538773 18926.134766 184.205734 78728.171875 187.143692 39738.972656 196.206589 20291.689453 204.270157 17551.179688 210.221329 1938294.625 210.242142 44260.714844 212.135193 16913.208984 212.296249 15525.134766 229.789093 16930.902344 233.73027 19409.972656 238.215866 187436.828125 252.226044 21547.794922 254.261963 20539.027344 256.139038 35975.863281 256.154938 45533.636719 256.170807 175474.046875 256.181885 149806.40625 256.226624 25169358.0 256.270447 115484.09375 256.282898 185778.046875 256.298584 64541.972656 256.330536 26780.738281 258.215393 34055.515625 308.199158 122211.242188 336.166656 26286.5625 336.279419 75516.234375 354.203461 1893206.875 354.275116 25240.59375 354.293396 31933.019531 354.408783 281247.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345841 PEPMASS=376.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C15H32NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(15(17)18)13-22-23(19,20)21/h14,16H,2-13H2,1H3,(H,17,18)(H2,19,20,21)/t14-/m0/s1 INCHIAUX=PLOVJAUHZDYHPT-AWEZNQCLSA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345841 SCANS=2814 69.551247 21109.841797 75.46106 15188.362305 92.551033 75963.9375 97.998291 16885.917969 109.693039 16270.280273 117.671921 15595.99707 120.948029 46640.144531 120.966217 7011692.5 126.173271 17035.322266 131.886581 17402.162109 138.976318 138309.765625 200.330093 21513.929688 210.220596 18707.445312 212.236877 301828.375 222.218338 27526.958984 234.218826 456709.1875 246.664932 17461.316406 250.213806 135352.296875 252.229324 701253.5625 252.256027 18951.111328 256.226715 270164.25 270.656189 20334.185547 278.146423 55689.492188 278.208618 8851105.0 296.219025 35425.484375 313.320343 133472.578125 330.178864 27067.394531 376.185486 840955.5 390.361969 23035.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016345842 PEPMASS=368.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C16H34NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(16(18)19)14(2)23-24(20,21)22/h14-15,17H,3-13H2,1-2H3,(H,18,19)(H2,20,21,22)/t14-,15+/m1/s1 INCHIAUX=IZZNTXQKQBEGOZ-CABCVRRESA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345842 SCANS=2815 56.050381 380156.84375 57.070759 668887.75 58.06588 95795.78125 67.559036 128457.960938 69.070534 84313.851562 70.065643 290243.71875 70.799011 32260.183594 71.082619 66895.90625 71.086243 792788.1875 72.08152 194322.875 74.060493 48125.019531 77.061096 36997.128906 77.399643 36055.121094 83.085838 118127.710938 84.044777 83680.40625 84.081078 128641.6875 85.096771 38111.257812 85.101677 631045.6875 88.076157 309912.15625 92.551498 204699.890625 97.101547 60512.390625 98.06041 261106.09375 102.048409 52900.734375 102.055313 1767018.875 102.062363 58660.824219 103.27932 36242.550781 112.112251 119866.96875 113.132393 41376.292969 116.070778 2184863.75 116.077667 34330.570312 126.127693 52164.277344 136.22522 34199.371094 184.205704 112792.492188 189.115494 42720.042969 196.205078 70913.585938 214.216064 95520.25 224.236923 6262801.0 226.25293 431670.5625 242.247574 166554.25 252.231735 4077788.25 270.182159 383700.59375 270.242279 55713156.0 270.289398 181992.078125 270.30365 385841.625 270.355682 58200.273438 322.21283 109184.242188 368.179993 57599.410156 368.219025 2384426.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345843 PEPMASS=390.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C16H34NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(16(18)19)14(2)23-24(20,21)22/h14-15,17H,3-13H2,1-2H3,(H,18,19)(H2,20,21,22)/t14-,15+/m1/s1 INCHIAUX=IZZNTXQKQBEGOZ-CABCVRRESA-N PUBMED=Dodecanal_Amine_batch3_P3_C9.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345843 SCANS=2816 50.053509 34251.527344 56.26804 34669.457031 58.092152 31394.443359 63.227551 31262.408203 70.06588 40694.496094 72.820534 33949.25 73.054626 49175.027344 76.083977 28864.474609 89.224854 37452.054688 92.548042 85328.320312 92.554337 128546.398438 94.365677 39068.496094 94.664917 34337.015625 97.69619 31950.570312 106.818703 35514.667969 107.684677 36206.050781 116.070396 64968.992188 120.966202 3386685.0 120.973747 47068.671875 165.348541 40753.964844 204.875076 34638.054688 209.142792 36538.28125 224.236633 296438.3125 226.252228 434507.75 236.234619 589581.375 242.24707 64785.949219 248.234344 870916.3125 252.231445 128720.484375 264.229614 330728.53125 266.244904 8962510.0 266.303558 51787.960938 270.242004 1327464.375 292.155975 243995.359375 292.22406 34524216.0 292.276855 95424.34375 292.292603 242936.78125 333.250885 88867.695312 344.194458 52190.652344 352.576447 41576.992188 390.147827 52766.1875 390.200836 3801185.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345844 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C22H27NO3/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-23-21-19(22(25)26)13-9-14-20(21)24/h5,7-11,13-15,23-24H,2-4,6,12,16H2,1H3,(H,25,26) INCHIAUX=HEXNCPLUKFRIOD-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch4_P7_D4.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345844 SCANS=2817 50.799469 7601.322266 52.17524 10330.407227 52.2883 7998.347656 54.02467 8199.401367 58.368031 8507.912109 65.039413 12833.033203 66.764702 11628.951172 76.77845 8951.410156 84.48278 9787.261719 91.054848 189193.359375 92.396957 8540.740234 92.549797 21523.701172 92.554611 12896.650391 97.101486 15112.367188 105.070221 85261.289062 109.101158 12756.300781 115.054581 77867.0625 117.070129 7991473.0 117.087379 43565.496094 117.807266 10417.126953 119.085983 27629.621094 122.060143 38647.546875 123.055527 28605.802734 124.075897 18970.300781 127.848923 10078.058594 129.069946 61876.0 131.085541 3209186.75 131.105865 15622.102539 135.059647 10094.387695 136.039261 82751.820312 137.365143 10955.0625 138.054672 23422.644531 139.820435 9197.80957 143.085648 13947.573242 145.101089 312243.5 150.054291 11802.261719 154.049866 18605.173828 159.116623 31957.6875 181.95105 10780.702148 199.147049 9513.319336 201.163635 1948992.875 214.086197 76345.804688 220.499512 11122.350586 225.312714 10100.074219 231.112442 204499.390625 268.133453 12874.319336 336.195312 32546.455078 END IONS BEGIN IONS TITLE=CCMSLIB00016345845 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1ccc(O)cc1 INCHI=InChI=1S/C21H27NO/c1-2-3-4-6-11-19(16-18-9-7-5-8-10-18)17-22-20-12-14-21(23)15-13-20/h5,7-10,12-16,22-23H,2-4,6,11,17H2,1H3 INCHIAUX=BBGVEKIDMFGNCS-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch4_P7_D4.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345845 SCANS=2818 51.023861 3183.343262 55.055092 4477.838379 59.731949 2797.621582 69.070923 3111.740967 71.086433 3076.730713 71.970558 2825.799805 77.039436 3478.2146 85.101593 9414.1875 91.054771 414718.4375 91.063087 5205.303711 92.55088 12879.548828 94.065628 5633.657227 94.156036 2938.208984 95.049492 11085.476562 96.451767 3115.64502 97.101578 17842.382812 98.688248 3070.776855 102.480713 3479.469727 105.07029 136246.296875 107.048813 3533.754883 108.044838 6123.949219 109.052567 13558.683594 109.101479 6331.539062 110.060516 26268.757812 110.688164 3210.810791 115.054413 33105.34375 116.062393 4159.494629 117.052521 26073.765625 117.070137 3951211.25 117.083603 21896.902344 117.087273 22293.251953 117.102783 5206.728516 117.466164 3387.509033 118.073273 55923.15625 118.08152 3681.052734 119.077599 6619.950684 119.085579 58729.226562 120.044472 13382.887695 122.060188 329185.875 123.117126 4373.314453 124.076042 3235.738525 124.087067 12923.294922 129.069962 29686.732422 130.567657 3759.250244 131.085556 1611394.75 131.105789 8870.925781 132.081207 3302.873291 132.089203 25947.726562 133.092453 5448.321777 133.10112 33768.878906 133.976852 3416.359375 136.075821 4970.508789 145.089325 6042.061035 145.101135 159918.546875 146.096298 8303.178711 147.116699 7255.380859 148.075546 38517.699219 150.091278 4544.318359 159.117233 17553.214844 176.106812 10941.431641 180.080414 38656.054688 183.043518 3761.734619 187.147949 12722.232422 196.075516 10640.357422 197.082016 7053.494141 198.091339 106325.570312 201.163651 927144.0 202.166687 10955.654297 212.107224 4538.460449 217.181961 5416.55957 218.153763 13631.893555 219.16127 20749.876953 225.109711 4436.775391 292.204865 26898.757812 293.391418 3124.360107 310.119873 4535.124023 310.215942 439251.9375 311.152191 5885.01416 END IONS BEGIN IONS TITLE=CCMSLIB00016345846 PEPMASS=566.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C31H39N3O5S/c1-4-5-6-8-13-21(18-20-11-9-7-10-12-20)19-32-24(22-14-16-23(35)17-15-22)27(36)33-25-28(37)34-26(30(38)39)31(2,3)40-29(25)34/h7,9-12,14-18,24-26,29,32,35H,4-6,8,13,19H2,1-3H3,(H,33,36)(H,38,39)/t24?,25-,26+,29-/m1/s1 INCHIAUX=YDBWLETWHDSEGZ-CIIYXKIESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch4_P7_D4.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345846 SCANS=2819 70.065651 17335.626953 72.715691 9152.805664 73.65934 8996.924805 85.101784 14168.756836 90.938667 9352.941406 91.05471 109185.875 92.550812 13218.927734 97.101723 23955.816406 98.680122 11661.654297 105.070389 64994.875 109.101089 16278.526367 114.001083 389246.71875 115.054817 38635.882812 117.070091 4830795.5 117.087013 22529.998047 119.085083 25478.623047 122.060303 11161.313477 124.087219 21831.070312 129.069824 28395.648438 131.08551 2020075.0 134.059952 20380.994141 137.005798 16183.777344 145.101135 219807.25 160.042557 75550.070312 165.065948 31396.210938 180.047577 43364.183594 190.050049 21803.191406 193.060349 27999.974609 201.163635 1633034.375 208.042587 212668.96875 211.071152 47173.921875 218.190765 14433.044922 234.021683 26125.351562 269.142578 67175.960938 274.633606 11070.326172 305.096283 17501.986328 321.089966 25484.964844 349.084656 138017.0625 364.095337 14727.549805 412.354828 11298.883789 549.571411 10783.498047 566.269226 58552.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016345847 PEPMASS=566.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C31H39N3O5S/c1-4-5-6-8-13-21(18-20-11-9-7-10-12-20)19-32-24(22-14-16-23(35)17-15-22)27(36)33-25-28(37)34-26(30(38)39)31(2,3)40-29(25)34/h7,9-12,14-18,24-26,29,32,35H,4-6,8,13,19H2,1-3H3,(H,33,36)(H,38,39)/t24?,25-,26+,29-/m1/s1 INCHIAUX=YDBWLETWHDSEGZ-CIIYXKIESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch4_P7_D4.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345847 SCANS=2820 57.29211 3757.468506 57.634899 2670.740967 71.774788 3088.98584 76.760223 2966.951416 82.507584 2694.909912 91.054947 21883.224609 92.546783 3453.962646 92.552338 5372.460449 105.070137 13488.316406 114.001007 60107.683594 115.054558 4274.670898 117.070107 816177.3125 119.085663 4012.807129 128.243347 3149.205811 131.077866 5516.73584 131.085526 347784.5 145.101318 33524.425781 160.042816 12319.65332 165.066238 6925.445312 180.047974 6706.632812 201.147659 3426.33374 201.163605 268409.125 208.042328 36784.644531 211.071304 12682.486328 218.190445 4084.88501 227.19841 3539.65332 234.022232 6940.114746 238.807526 3467.259277 259.069092 3471.422607 342.947388 3767.996582 349.085968 28497.865234 559.872559 5078.283691 566.27301 6174.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016345848 PEPMASS=550.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C31H39N3O4S/c1-4-5-6-9-16-22(19-21-14-10-7-11-15-21)20-32-24(23-17-12-8-13-18-23)27(35)33-25-28(36)34-26(30(37)38)31(2,3)39-29(25)34/h7-8,10-15,17-19,24-26,29,32H,4-6,9,16,20H2,1-3H3,(H,33,35)(H,37,38)/t24-,25-,26+,29-/m1/s1 INCHIAUX=WHDQNSVEHRAKFL-NANFOGFDSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch4_P7_D4.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345848 SCANS=2821 54.91116 13246.584961 55.44751 14429.539062 55.71875 13434.316406 78.07663 18191.216797 91.054749 174171.734375 92.549103 52921.082031 92.555237 36584.214844 97.101662 34110.488281 97.108704 17297.345703 105.070251 95694.460938 106.065498 455214.4375 106.07235 15629.052734 114.001297 17969.916016 115.054497 33455.351562 117.070091 7607821.5 117.087029 45824.761719 119.085732 37824.53125 129.069794 24792.599609 131.085541 3179236.0 145.101196 293763.5625 159.116211 35875.964844 160.042358 211433.875 164.053116 23767.214844 174.054749 185677.53125 192.047729 198319.046875 201.163605 2336136.75 201.178528 29839.041016 211.069733 31115.595703 350.116486 103274.390625 368.066284 24258.091797 550.266663 51825.476562 550.624695 32938.179688 557.989929 21979.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016345849 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1ccc(OC)cc1 INCHI=InChI=1S/C22H29NO/c1-3-4-5-7-12-20(17-19-10-8-6-9-11-19)18-23-21-13-15-22(24-2)16-14-21/h6,8-11,13-17,23H,3-5,7,12,18H2,1-2H3 INCHIAUX=QFUXRLQHMYNQDC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch4_P7_D4.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345849 SCANS=2822 53.817928 5961.665039 55.055031 8717.270508 57.309711 6313.977051 57.482052 6392.41748 59.47094 6332.516602 60.558899 6232.777344 63.600658 6308.04248 65.039703 9526.542969 69.070396 7419.007324 71.086113 6708.345215 71.200897 5861.896973 75.987778 6861.084473 77.039452 7122.381348 85.101883 12647.888672 91.054741 236099.140625 91.060417 14407.175781 92.553513 25039.8125 97.101707 35163.082031 105.070259 146080.546875 109.101624 16344.176758 115.054451 78860.664062 116.062241 16237.320312 117.052711 59475.277344 117.070129 10362701.0 117.087578 70178.820312 117.097389 19715.181641 118.073769 6663.21582 119.085922 64158.96875 122.060173 56880.566406 123.117058 8359.682617 124.075706 49970.242188 129.070145 29352.326172 131.085541 4331232.5 131.10611 26855.378906 133.100906 9603.306641 136.075638 72106.726562 145.10112 422754.46875 159.116699 40310.734375 201.163651 2882021.5 201.201736 17246.328125 313.79184 7666.342285 324.232178 71578.851562 343.972107 6973.762695 END IONS BEGIN IONS TITLE=CCMSLIB00016345850 PEPMASS=316.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H18NO9P/c11-6(5-19-20(16,17)18)4-10-7(9(14)15)2-1-3-8(12)13/h6-7,10-11H,1-5H2,(H,12,13)(H,14,15)(H2,16,17,18) INCHIAUX=YIZYEQLNWPYDOL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345850 SCANS=2823 51.15881 28527.333984 55.191189 31085.990234 56.050331 29779.289062 64.456497 34670.828125 71.768311 32489.289062 74.060638 53652.960938 82.065826 67283.898438 84.359703 41752.871094 92.551422 194144.59375 98.060501 625583.0625 98.984337 52321.601562 99.044563 40829.820312 110.060387 260761.75 112.075928 594113.5625 116.070778 97856.148438 128.060913 57147.519531 128.070663 1575153.375 136.075577 71455.570312 144.064865 192515.671875 154.086121 2305721.5 154.095932 47927.445312 156.065414 628635.6875 167.163712 42604.945312 172.03685 44382.089844 172.096649 4798213.5 174.075989 750101.375 177.744843 37821.734375 182.081558 211922.46875 190.107178 309162.375 197.483246 42659.285156 200.091629 3878869.75 200.111664 47299.207031 218.102158 9637164.0 234.052444 221168.421875 252.063141 77198.09375 270.073578 3637176.0 280.058441 178659.5 316.078979 4540386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345851 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCC(O)COP(=O)(O)O)ccc1O INCHI=InChI=1S/C12H20NO7P/c1-19-12-6-9(2-3-11(12)15)4-5-13-7-10(14)8-20-21(16,17)18/h2-3,6,10,13-15H,4-5,7-8H2,1H3,(H2,16,17,18) INCHIAUX=MAHLTJWXJMOTLN-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345851 SCANS=2824 63.91217 3382.043701 71.764374 4015.363037 72.151512 3749.33374 74.060837 29300.337891 74.568733 3486.307617 80.376183 3469.494873 84.236443 3717.852539 86.060547 25508.171875 91.054764 38894.425781 92.550926 15217.029297 95.04953 16933.921875 105.398872 3926.179199 115.715462 4141.387695 119.049347 75045.867188 123.080643 6153.606445 131.049606 5098.566895 135.080444 3881.802979 136.051819 10427.833008 137.059708 12030.818359 151.075317 1723932.375 161.703217 4493.314941 163.075287 18565.308594 172.036896 77755.195312 177.090347 4399.619141 180.101837 114552.320312 184.001266 5248.481934 184.036774 6403.930664 184.562698 3976.935547 185.997391 11170.342773 191.742004 4181.991211 206.117493 9508.583008 224.12793 955430.5625 242.138229 4400.566895 260.931274 4170.245117 304.093231 10802.168945 322.104675 777228.0 339.942535 4661.262207 END IONS BEGIN IONS TITLE=CCMSLIB00016345852 PEPMASS=344.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCC(O)COP(=O)(O)O)ccc1O INCHI=InChI=1S/C12H20NO7P/c1-19-12-6-9(2-3-11(12)15)4-5-13-7-10(14)8-20-21(16,17)18/h2-3,6,10,13-15H,4-5,7-8H2,1H3,(H2,16,17,18) INCHIAUX=MAHLTJWXJMOTLN-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345852 SCANS=2825 52.826851 4489.600098 54.002621 5045.106445 55.756691 4182.366699 56.1632 4442.075195 65.922333 4813.605957 74.06057 14588.97168 82.113808 5262.718262 86.06028 17359.005859 92.551521 52733.894531 106.81102 5650.668457 115.099358 6462.552246 119.048737 8128.099609 120.966263 180654.96875 125.372147 6633.229004 151.075302 477938.875 152.068359 5567.197266 176.992477 9155.101562 180.1017 14841.505859 206.116516 6343.217773 224.127853 787614.3125 242.13829 17275.515625 246.109787 1411784.125 264.12149 35067.625 326.076416 57004.984375 344.086609 488298.6875 356.753448 6625.994629 END IONS BEGIN IONS TITLE=CCMSLIB00016345853 PEPMASS=349.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCC(O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C12H17N2O8P/c15-10(7-22-23(19,20)21)5-13-9-3-1-8(2-4-9)12(18)14-6-11(16)17/h1-4,10,13,15H,5-7H2,(H,14,18)(H,16,17)(H2,19,20,21) INCHIAUX=XBCHZZNRWROWNC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345853 SCANS=2826 66.418221 23750.677734 67.20755 20542.46875 68.511307 38765.53125 74.918266 21435.074219 83.497803 24300.537109 85.612671 20724.283203 88.11953 23041.556641 92.55014 143697.84375 105.058617 36171.289062 106.065338 23809.371094 120.044701 68602.242188 130.065018 30029.740234 132.044388 318532.4375 132.081039 55381.347656 138.867188 21450.476562 146.059891 302806.5625 158.06015 576579.1875 161.069046 30100.859375 163.086929 34127.605469 176.070541 1983721.0 194.081146 791201.75 197.481369 24569.564453 201.144897 28132.970703 207.076401 661827.1875 233.09166 28757.544922 251.102066 135200.625 256.036713 2083406.625 273.985046 116624.210938 273.999634 66313.179688 274.04718 16347349.0 274.108276 112290.015625 298.148132 28166.222656 303.347656 27124.330078 347.598236 28030.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016345854 PEPMASS=349.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCC(O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C12H17N2O8P/c15-10(7-22-23(19,20)21)5-13-9-3-1-8(2-4-9)12(18)14-6-11(16)17/h1-4,10,13,15H,5-7H2,(H,14,18)(H,16,17)(H2,19,20,21) INCHIAUX=XBCHZZNRWROWNC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:3780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345854 SCANS=2827 62.033421 13469.250977 68.511208 27978.833984 74.420067 14391.722656 92.553413 23847.357422 105.058151 28260.166016 106.065269 28225.591797 120.04467 71358.554688 130.065506 16188.230469 132.044403 204957.765625 146.059921 203287.8125 149.014297 17219.625 150.091599 33690.835938 154.728043 16753.658203 158.059998 410221.21875 161.071121 20949.037109 176.070496 1437611.875 194.081177 590817.5625 194.094589 12905.847656 204.250748 17877.679688 207.076447 419288.15625 208.078857 27991.298828 251.102783 52999.171875 256.036621 1384524.5 274.04715 10365241.0 274.096802 53312.21875 274.109436 86474.554688 307.753021 19169.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016345855 PEPMASS=375.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C14H19N2O8P/c17-9-1-2-12-11(4-9)8(5-15-12)3-13(14(19)20)16-6-10(18)7-24-25(21,22)23/h1-2,4-5,10,13,15-18H,3,6-7H2,(H,19,20)(H2,21,22,23)/t10?,13-/m0/s1 INCHIAUX=ORWCOIBTDUETKD-HQVZTVAUSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345855 SCANS=2828 55.318851 15545.194336 60.49773 13540.598633 63.93996 16141.572266 74.060562 66514.515625 84.044434 20034.390625 88.039886 17733.789062 88.248169 14527.230469 91.454353 16399.306641 92.548073 27924.923828 92.554413 56958.335938 93.695877 18785.201172 101.761497 16216.018555 102.575409 15547.884766 130.049911 1094060.375 133.21106 16893.412109 134.006058 17456.992188 134.060165 104792.421875 146.059753 92055.640625 148.063553 38244.976562 148.075607 1251902.875 148.085403 26548.257812 148.087585 42186.644531 154.026443 124263.789062 158.059296 50742.820312 160.075592 453839.9375 162.05484 1422258.5 172.036606 443134.25 173.071014 22039.402344 175.085983 24032.285156 182.021118 252464.703125 184.075378 33559.5625 186.054474 132868.328125 186.091156 33679.707031 187.086487 46134.875 204.065399 5038212.5 213.102066 61907.792969 220.999313 30329.1875 224.395508 17161.40625 228.026489 450129.71875 231.112534 262281.34375 233.091324 46155.453125 249.122894 43170.464844 259.106567 27846.693359 277.087067 36169.6875 277.11795 1005022.375 277.149261 25989.783203 280.374084 18045.585938 283.856476 17216.498047 311.078979 97300.9375 329.089355 990350.1875 329.12088 11500.391602 375.094818 1764774.125 375.132141 30599.283203 END IONS BEGIN IONS TITLE=CCMSLIB00016345856 PEPMASS=397.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C14H19N2O8P/c17-9-1-2-12-11(4-9)8(5-15-12)3-13(14(19)20)16-6-10(18)7-24-25(21,22)23/h1-2,4-5,10,13,15-18H,3,6-7H2,(H,19,20)(H2,21,22,23)/t10?,13-/m0/s1 INCHIAUX=ORWCOIBTDUETKD-HQVZTVAUSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345856 SCANS=2829 92.552551 4085.718506 106.394112 2029.940674 110.568108 2088.844971 120.966209 3217.989014 152.03212 3368.548828 194.018799 15649.460938 198.022095 5040.17627 198.051514 3332.838379 205.636887 2245.532715 241.564072 2249.075684 242.981155 3110.720703 248.066864 2225.602295 249.234192 2139.648926 271.104065 3362.337646 277.987305 6072.370605 297.152283 2570.894043 299.099304 13381.175781 312.702576 2908.585205 317.111389 2787.558594 334.013519 4692.853027 397.077942 21395.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016345857 PEPMASS=286.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H20NO7P/c11-8(7-17-18(14,15)16)6-10-5-3-1-2-4-9(12)13/h8,10-11H,1-7H2,(H,12,13)(H2,14,15,16) INCHIAUX=DYLFRWMQMHONQD-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345857 SCANS=2830 50.422451 1568.173828 54.51955 1763.639893 65.715378 1680.188843 65.860901 1852.426392 67.352638 1811.021606 75.398216 1729.808716 78.738007 1909.247925 86.060547 2057.360352 86.096848 3239.172852 88.039864 8748.057617 92.552849 3853.772461 111.166077 1964.449463 131.276794 1822.580078 133.100891 2392.937744 141.084991 2024.577026 142.122696 67372.945312 142.15271 1891.531494 144.065247 2540.460449 144.101669 3466.010254 160.133621 2495.522461 169.27507 1975.739258 170.117508 2461.942383 175.67984 1954.154053 188.091919 12190.067383 188.128006 96467.671875 222.088837 2323.446045 240.0811 1331.795044 240.099121 65201.390625 240.123795 2215.662354 275.733337 2242.775146 286.071014 2642.526611 286.10434 41879.652344 286.133087 3519.04248 END IONS BEGIN IONS TITLE=CCMSLIB00016345858 PEPMASS=286.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H20NO7P/c11-8(7-17-18(14,15)16)6-10-5-3-1-2-4-9(12)13/h8,10-11H,1-7H2,(H,12,13)(H2,14,15,16) INCHIAUX=DYLFRWMQMHONQD-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345858 SCANS=2831 58.11771 2118.489014 58.718891 1535.92041 64.832024 1679.718018 68.022163 1968.990479 71.039879 1558.432983 74.060539 3237.604736 79.17804 1820.857422 82.970093 1684.901611 84.224411 1822.17749 86.06057 2376.565186 86.096916 8237.335938 88.039864 4521.061035 90.662277 1856.056885 92.549797 7190.267578 98.09687 12926.668945 116.107262 8950.603516 133.101013 4832.374512 142.122711 174112.890625 142.131714 3061.134766 142.720627 2147.838135 144.065231 2852.913086 144.101761 17404.777344 160.133102 4902.853027 170.118118 3825.451416 188.092453 20716.017578 188.128128 217270.0 188.142136 3394.324463 222.088882 7516.149414 239.906647 2122.541748 240.09938 206111.765625 258.310883 2249.95752 286.070068 7584.15918 286.104584 103581.726562 286.130768 1870.67688 END IONS BEGIN IONS TITLE=CCMSLIB00016345859 PEPMASS=286.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H20NO7P/c11-8(7-17-18(14,15)16)6-10-5-3-1-2-4-9(12)13/h8,10-11H,1-7H2,(H,12,13)(H2,14,15,16) INCHIAUX=DYLFRWMQMHONQD-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345859 SCANS=2832 50.27544 1558.800415 56.05043 2791.44751 80.496933 2109.985596 84.081322 1775.161865 86.059853 1952.265015 86.097107 2090.422119 87.899139 1860.379272 92.552429 3366.864014 98.096687 2880.534424 102.055183 13721.474609 103.029587 2272.627441 124.112152 2536.64624 128.070175 9449.550781 130.087234 2023.164917 133.101089 4180.075195 142.122528 12410.294922 144.065628 5428.650391 165.069061 1868.419556 170.117493 29310.298828 188.092255 27756.474609 188.128067 148473.375 222.052628 3580.051025 232.637878 2293.452148 240.099518 10684.639648 251.198563 2679.760498 286.068604 9168.43457 286.104767 22812.345703 286.131348 2106.295654 286.176727 2616.251709 END IONS BEGIN IONS TITLE=CCMSLIB00016345860 PEPMASS=343.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H23N2O8P/c1-8(14)13-10(11(16)17)4-2-3-5-12-6-9(15)7-21-22(18,19)20/h9-10,12,15H,2-7H2,1H3,(H,13,14)(H,16,17)(H2,18,19,20)/t9?,10-/m0/s1 INCHIAUX=QTKXGLCJPXXHFH-AXDSSHIGSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345860 SCANS=2833 51.116951 71879.640625 54.77906 66307.375 56.760269 62210.238281 63.350861 72409.179688 66.775757 68989.3125 70.065857 154677.4375 74.060333 86717.265625 84.076538 141535.65625 84.081413 2792960.25 85.065247 86973.742188 92.549309 144904.65625 96.081032 330293.46875 98.096619 319524.25 110.09655 200614.09375 113.107399 401164.125 122.09642 278996.9375 124.111763 84857.570312 126.091423 710512.25 128.07048 346262.78125 129.102097 186604.953125 130.086182 1167480.375 138.091141 233087.734375 139.122955 160727.5 140.106995 766697.5625 142.086304 502620.71875 142.12233 423727.09375 155.117813 1959095.5 157.133286 770499.125 158.11731 877371.4375 159.112747 218390.8125 163.43782 88017.148438 172.096619 200379.09375 184.096191 243789.28125 184.164215 77273.5 185.128403 585600.625 199.144119 717524.9375 201.123047 2347196.5 203.138947 3102312.0 203.158218 121203.09375 211.763672 93891.976562 215.13739 102785.007812 220.072998 768248.375 227.138718 4128301.25 227.162048 163848.875 238.083496 2108568.5 245.149307 26960136.0 263.15976 1732063.25 265.093933 211791.53125 283.104248 297809.875 301.115387 1058077.75 307.105103 517027.5 325.115692 716257.5625 343.126007 16430773.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345861 PEPMASS=365.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H23N2O8P/c1-8(14)13-10(11(16)17)4-2-3-5-12-6-9(15)7-21-22(18,19)20/h9-10,12,15H,2-7H2,1H3,(H,13,14)(H,16,17)(H2,18,19,20)/t9?,10-/m0/s1 INCHIAUX=QTKXGLCJPXXHFH-AXDSSHIGSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345861 SCANS=2834 75.257278 8418.576172 82.553619 9408.845703 84.081337 75796.5625 92.548927 25615.205078 92.555206 22891.59375 120.966217 32354.769531 122.096039 18799.652344 126.090927 14092.523438 140.106979 20672.6875 155.118073 14363.886719 157.133331 154007.171875 158.117126 24961.845703 163.08374 21358.449219 177.812683 8990.990234 179.115402 139865.34375 180.09938 12873.960938 185.127625 83656.734375 194.078918 41718.859375 199.144089 17014.113281 201.122849 16907.916016 203.13855 50151.785156 207.110092 202947.84375 208.094971 35811.066406 211.104782 12999.076172 223.104996 123109.21875 225.120468 36150.960938 226.105545 11666.594727 227.138931 22846.568359 237.120193 39237.4375 242.054581 16652.527344 245.149307 392076.84375 245.175369 16199.764648 249.11998 60235.328125 260.066315 15787.856445 263.159668 13113.095703 267.072174 23997.011719 267.131165 3444976.0 267.242554 10734.766602 285.141418 94001.3125 345.73111 9787.09668 347.096405 107253.75 365.107849 1271842.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345862 PEPMASS=290.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H20NO5P/c1-10(7-11-5-3-2-4-6-11)13-8-12(14)9-18-19(15,16)17/h2-6,10,12-14H,7-9H2,1H3,(H2,15,16,17) INCHIAUX=SEEIOUYSUSDXAZ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345862 SCANS=2835 51.853649 2323.950928 53.246979 2300.602051 54.436081 2191.904541 56.05024 7912.492188 56.608139 2339.496094 61.063751 2549.132324 62.46743 2346.303711 65.22348 2222.92041 71.982803 5832.508789 74.060753 104251.632812 83.146713 2534.668701 84.717499 2729.053711 85.297897 2551.843994 86.015312 8001.619141 90.977173 114880.976562 91.054733 264830.71875 91.059441 4669.640137 92.547447 3635.445557 92.552818 11501.297852 100.076157 5300.581543 119.076881 6189.667969 119.085701 214528.75 119.092506 3170.980469 119.09462 5014.494629 131.085205 3273.12915 148.111877 89344.507812 148.123703 3813.654053 154.026428 22204.427734 158.951157 6030.450195 158.963943 82320.273438 163.334244 3222.786621 172.036804 57502.570312 174.038361 18065.390625 174.127716 4101.797852 187.960449 3297.85083 192.138092 803147.8125 207.957291 3152.359619 226.951294 14032.316406 264.505402 2904.207275 272.104309 12991.304688 290.114746 685817.75 290.181885 4332.73877 END IONS BEGIN IONS TITLE=CCMSLIB00016345863 PEPMASS=312.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H20NO5P/c1-10(7-11-5-3-2-4-6-11)13-8-12(14)9-18-19(15,16)17/h2-6,10,12-14H,7-9H2,1H3,(H2,15,16,17) INCHIAUX=SEEIOUYSUSDXAZ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345863 SCANS=2836 54.747509 1820.102295 61.49472 1816.827881 72.346481 2624.979248 74.060707 14038.726562 74.206711 1987.914062 74.261803 2081.805176 91.049278 3109.338379 91.054741 52677.683594 92.240837 2415.064941 92.553307 7277.547852 100.076378 2877.732666 119.085732 68630.335938 120.966263 72279.117188 120.973183 1529.436768 121.722656 2344.976807 128.03653 2514.623535 138.595947 2040.350098 138.976547 3324.046143 141.037262 2104.851562 148.11203 18068.568359 162.050079 22665.59375 174.127731 7129.692871 174.874176 2282.2771 176.065369 7307.101562 176.992172 3631.833252 192.102707 4161.689941 192.138092 716556.0625 196.020126 5507.898438 210.14827 7992.836426 214.119965 416451.03125 232.130554 13546.198242 290.910156 2414.355469 294.086334 55287.753906 312.096619 264125.25 312.134125 4868.27002 329.330353 2915.606445 END IONS BEGIN IONS TITLE=CCMSLIB00016345864 PEPMASS=395.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H23N4O8P/c1-17-8-15-5-9(17)4-11(13(20)21)16-12(19)2-3-14-6-10(18)7-25-26(22,23)24/h5,8,10-11,14,18H,2-4,6-7H2,1H3,(H,16,19)(H,20,21)(H2,22,23,24)/t10?,11-/m0/s1 INCHIAUX=QZSVQWVXDDLPAM-DTIOYNMSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345864 SCANS=2837 51.406399 4248.603027 51.71743 5055.057617 53.23579 3869.600098 62.960239 4896.737793 68.760651 4940.851074 80.360657 4758.691895 86.060623 191167.75 92.551651 11388.313477 104.071548 6029.635742 109.076347 90493.664062 110.060379 17738.576172 121.076088 11561.119141 124.086906 58506.007812 126.102997 33472.960938 128.069794 6117.960938 136.087067 7109.109375 138.102051 10914.639648 145.097153 8688.380859 146.080856 22212.408203 150.102631 12532.09375 152.081436 17474.566406 153.065826 43402.148438 166.097229 12770.90625 168.112732 36018.390625 170.092316 168624.90625 180.113312 59950.429688 182.091995 17104.998047 184.036942 22425.65625 194.092438 52809.859375 194.129456 6590.540527 196.071533 40471.902344 209.139297 13864.008789 210.087723 12292.182617 212.102768 163712.828125 224.102768 495361.0 235.154922 13991.139648 241.129089 48392.316406 253.129517 134038.5625 253.164902 21790.9375 279.144897 133813.6875 279.174164 10269.053711 285.661163 6168.005859 297.155457 1627959.125 300.782379 5685.389648 315.165924 207213.796875 377.121643 674761.1875 395.132202 976635.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345865 PEPMASS=395.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H23N4O8P/c1-17-8-15-5-9(17)4-11(13(20)21)16-12(19)2-3-14-6-10(18)7-25-26(22,23)24/h5,8,10-11,14,18H,2-4,6-7H2,1H3,(H,16,19)(H,20,21)(H2,22,23,24)/t10?,11-/m0/s1 INCHIAUX=QZSVQWVXDDLPAM-DTIOYNMSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345865 SCANS=2838 56.066059 5590.49707 56.845169 4745.380859 64.036163 6101.505859 70.837044 5099.679199 74.287727 5982.393555 86.060631 361132.1875 86.065392 6785.67334 92.552254 11025.413086 95.060997 6594.064941 96.068558 14132.37793 97.076202 9899.989258 98.060547 6900.787598 104.071251 6957.138184 109.076347 181938.75 110.060143 15585.166992 121.076088 7544.071777 124.086906 88182.476562 126.103027 51212.703125 128.070526 14554.677734 136.086578 8582.227539 138.102371 28892.402344 145.096909 13128.702148 146.080658 38350.140625 148.593521 6437.443848 150.102509 24879.462891 152.081757 32586.392578 153.065613 77219.445312 164.93045 6556.570801 166.026108 12813.677734 166.097366 19161.828125 168.098862 10345.133789 168.112701 74128.046875 170.09227 301000.71875 180.112808 108651.367188 182.092026 26185.638672 184.036697 48455.761719 194.09227 80692.875 196.071716 73159.015625 197.139603 13427.795898 197.277466 7435.181152 206.092163 14394.505859 209.139664 15378.382812 210.087021 13379.275391 212.102646 323779.21875 212.123047 13578.331055 224.102722 975371.0 235.154892 14563.597656 239.385559 6523.706543 241.129288 113358.320312 251.148712 9450.099609 253.108459 4430.926758 253.128967 206788.046875 253.165359 44497.4375 254.336349 8214.863281 271.176483 8187.314453 279.114319 8452.418945 279.14502 217335.578125 297.155396 3026563.5 315.165985 443123.125 315.195557 8815.817383 348.586884 6339.674805 377.121582 1029496.875 395.132202 1959486.5 395.278625 19671.724609 395.338623 6336.812988 END IONS BEGIN IONS TITLE=CCMSLIB00016345866 PEPMASS=417.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H23N4O8P/c1-17-8-15-5-9(17)4-11(13(20)21)16-12(19)2-3-14-6-10(18)7-25-26(22,23)24/h5,8,10-11,14,18H,2-4,6-7H2,1H3,(H,16,19)(H,20,21)(H2,22,23,24)/t10?,11-/m0/s1 INCHIAUX=QZSVQWVXDDLPAM-DTIOYNMSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345866 SCANS=2839 63.408798 8883.193359 79.782829 10810.65625 80.948517 8768.737305 81.319 10484.146484 86.0606 105816.15625 90.804359 10352.374023 92.553131 58606.53125 105.212486 9934.689453 109.076042 18096.707031 112.309464 9795.592773 114.052299 10779.651367 120.966141 86509.804688 124.086708 23630.908203 128.069992 18167.572266 138.051788 10489.647461 146.068878 18929.056641 150.052414 20488.244141 167.079208 61359.726562 168.062881 320300.71875 168.112976 12712.037109 170.091965 26972.095703 175.047287 32594.890625 176.008118 37308.144531 186.072937 30023.144531 188.008224 22915.783203 192.074081 146637.609375 193.094757 21637.324219 194.018539 163513.546875 194.091507 14130.169922 200.078339 13778.074219 202.0952 20548.302734 204.074326 22041.322266 206.018875 90292.796875 212.10228 30584.484375 216.073517 44862.824219 219.3255 10192.569336 224.102676 125359.554688 230.01857 48016.238281 231.122421 20562.322266 234.083817 58553.417969 246.084442 617545.0625 248.028931 136446.375 253.128937 24282.355469 257.135712 19996.257812 263.110382 14033.317383 266.039612 41224.007812 273.131409 30767.498047 275.110687 134776.828125 275.147308 85977.195312 279.144623 19981.789062 289.126587 33700.582031 291.142029 205540.4375 297.155243 216507.390625 301.126343 76162.382812 315.166016 70232.375 319.059814 31753.234375 319.137115 4259781.0 337.1474 258856.296875 341.638 10074.713867 399.103485 583190.5 417.113922 2091401.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345867 PEPMASS=449.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C17H25N2O10P/c1-28-17(24)14(7-11-5-3-2-4-6-11)19-16(23)13(8-15(21)22)18-9-12(20)10-29-30(25,26)27/h2-6,12-14,18,20H,7-10H2,1H3,(H,19,23)(H,21,22)(H2,25,26,27) INCHIAUX=CLQZYHMDGCVNKI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345867 SCANS=2840 74.060631 4863.324219 74.383591 2373.300293 81.073013 2564.765137 82.065666 3445.95874 84.045036 5983.845703 91.054764 3168.501221 92.553886 13597.96875 96.044739 3820.230225 100.076187 7937.577148 102.055511 16547.058594 114.055038 3216.846924 116.071037 6174.558105 120.080917 87056.148438 121.065109 8249.850586 126.05497 20780.695312 128.070679 21881.851562 130.049805 3621.60083 130.065262 5077.419434 131.049057 8741.797852 132.003143 9104.484375 132.080856 52672.296875 133.285309 3147.273193 144.065491 48914.761719 144.165543 2724.55542 146.096451 9178.4375 154.050049 7315.794922 157.064804 4343.951172 158.096405 14412.375977 162.075958 99916.773438 163.075241 12099.188477 164.107162 12336.105469 172.036972 6603.765137 172.060318 8270.158203 172.075623 7863.101074 175.086746 17969.220703 180.101746 98433.617188 182.021042 4004.842041 182.059647 5296.441895 187.086945 5804.59375 190.08725 6071.844727 192.024551 24196.591797 192.1017 46332.246094 198.052612 14694.607422 200.070389 72467.757812 206.021042 16369.374023 206.117249 21548.953125 213.101883 8005.124512 215.080887 3258.704834 217.096466 3279.480713 217.163879 2840.070801 218.082306 4354.462402 218.117905 7238.48877 219.112366 6583.018066 224.031525 60506.085938 228.065903 7669.859863 229.097168 11201.900391 231.11261 27247.453125 235.107147 26063.994141 236.126724 3925.164795 242.041702 4539.07959 243.112015 19754.722656 245.093079 3684.379395 247.081619 4628.97168 247.107437 134095.703125 247.144073 8857.200195 255.112411 10510.71875 257.091736 11758.007812 260.091614 43992.96875 261.122345 26771.013672 264.602173 3048.177002 273.122925 27361.359375 275.102966 5663.380371 277.119232 5160.567383 289.117554 15241.355469 291.133545 44418.226562 295.128662 3215.363037 303.133728 6987.504395 307.128693 14905.048828 307.165405 9131.270508 309.146942 3439.763916 315.133759 6890.95459 321.143738 18034.613281 329.090027 8541.027344 333.143494 29792.318359 351.110138 5349.879395 351.15451 236889.890625 357.083191 3521.748535 371.10025 3942.593994 389.110962 31158.082031 420.573853 3482.729736 449.131256 82606.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016345868 PEPMASS=449.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C17H25N2O10P/c1-28-17(24)14(7-11-5-3-2-4-6-11)19-16(23)13(8-15(21)22)18-9-12(20)10-29-30(25,26)27/h2-6,12-14,18,20H,7-10H2,1H3,(H,19,23)(H,21,22)(H2,25,26,27) INCHIAUX=CLQZYHMDGCVNKI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345868 SCANS=2841 68.991501 2653.105469 73.221863 2174.57373 82.761963 2405.36377 85.376297 2591.772949 92.550262 20083.759766 95.725632 2410.395264 100.075989 13639.068359 112.039993 4235.144531 120.081108 23812.558594 126.054817 6801.407715 132.080765 5154.98291 144.065491 78963.390625 154.025848 11044.6875 162.07576 7750.708008 163.074524 4509.422363 164.107758 3690.86377 166.027405 2940.827148 172.036758 11453.722656 180.041458 7406.977539 180.101639 45891.042969 182.020889 20370.515625 192.102142 5237.818848 198.05217 16943.900391 200.070404 9531.638672 206.021149 74072.523438 206.039795 5446.020508 206.11821 3716.979248 224.014069 2628.168945 224.031448 125312.570312 231.112549 9277.891602 235.108398 3342.489014 242.042114 11016.3125 247.107605 21460.933594 260.09024 7996.400879 273.123352 4034.472656 291.134003 38966.871094 308.090912 3432.508301 311.079712 5224.407715 321.140594 3198.933838 329.089233 16277.401367 333.143677 14368.610352 335.785522 2703.060791 351.154633 66809.914062 369.164795 3699.289795 371.0979 15821.27832 389.110565 43944.921875 431.119781 3571.880615 449.131195 81071.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016345869 PEPMASS=471.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C17H25N2O10P/c1-28-17(24)14(7-11-5-3-2-4-6-11)19-16(23)13(8-15(21)22)18-9-12(20)10-29-30(25,26)27/h2-6,12-14,18,20H,7-10H2,1H3,(H,19,23)(H,21,22)(H2,25,26,27) INCHIAUX=CLQZYHMDGCVNKI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345869 SCANS=2842 50.344501 3286.215576 52.34586 25643.664062 57.0452 3289.316162 63.410721 3383.075195 65.501694 3295.041748 66.030182 3317.613281 68.986526 4146.535645 73.792091 3284.638428 86.719498 3247.466309 92.549507 17375.591797 92.555794 5681.432617 100.076134 11053.604492 102.055542 5130.136719 120.081177 11167.682617 120.966301 43943.167969 122.057899 6870.854004 132.080795 11184.59668 140.068192 71301.242188 144.065674 6555.317383 162.076172 10673.553711 180.101898 15259.970703 184.058136 17665.037109 192.101578 7326.707031 194.019272 35733.285156 194.041519 9788.710938 200.070175 10264.249023 202.023895 16416.242188 202.083679 174273.859375 202.102737 8729.375 209.570847 4428.871094 212.06868 10529.999023 220.034317 88435.554688 226.04541 9282.271484 227.046799 5217.550781 229.096939 4694.619629 247.107864 12594.012695 256.094666 24954.232422 269.125702 7079.968262 274.009003 5836.099609 279.078278 4519.764648 282.073334 5815.297363 292.018311 21286.519531 300.083862 75263.921875 317.108795 18966.224609 329.109741 7892.744629 329.144196 18610.355469 343.126007 88885.359375 346.159882 4937.316406 351.156219 7136.130859 355.127075 25962.716797 356.031677 4335.292969 373.136536 442217.28125 383.186188 5107.40332 391.147095 142140.75 411.095001 4207.339844 437.778992 4536.556152 453.102478 61595.246094 471.113617 491182.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016345870 PEPMASS=381.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCC(O)COP(=O)(O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N4O8P/c17-9(6-24-25(21,22)23)5-13-2-1-11(18)16-10(12(19)20)3-8-4-14-7-15-8/h4,7,9-10,13,17H,1-3,5-6H2,(H,14,15)(H,16,18)(H,19,20)(H2,21,22,23) INCHIAUX=DGWBXBLNOCEKBU-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345870 SCANS=2843 51.149879 15017.783203 57.384899 17434.130859 60.868019 16472.388672 86.055519 25281.560547 86.060654 351576.96875 92.54892 20507.460938 92.553787 29604.011719 95.060753 35903.890625 103.549896 17838.341797 109.519814 21261.986328 110.060188 30804.533203 110.063858 38623.894531 110.071571 1147820.125 110.077362 21074.332031 128.070755 61670.378906 138.06636 25425.773438 146.0728 21767.431641 146.081161 533446.8125 152.069443 24836.544922 152.081741 614854.5 156.07666 957005.875 156.089417 49056.703125 164.081619 268679.625 164.093369 21477.140625 180.076599 414483.53125 184.036774 352399.71875 192.076859 107399.835938 198.087112 657647.875 198.105377 28209.779297 210.071426 16581.462891 210.087036 1184894.5 237.134369 57306.511719 239.114059 57284.023438 244.057724 534548.875 265.129364 70266.0 283.139709 1225591.375 301.150146 80578.5625 311.160034 21772.683594 317.099609 53816.125 347.700256 22200.761719 363.105713 627621.5 381.116486 1973229.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345871 PEPMASS=403.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCC(O)COP(=O)(O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N4O8P/c17-9(6-24-25(21,22)23)5-13-2-1-11(18)16-10(12(19)20)3-8-4-14-7-15-8/h4,7,9-10,13,17H,1-3,5-6H2,(H,14,15)(H,16,18)(H,19,20)(H2,21,22,23) INCHIAUX=DGWBXBLNOCEKBU-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345871 SCANS=2844 81.928543 3246.852295 86.060654 35565.53125 92.549622 14561.50293 92.555817 5091.366699 95.011063 4645.343262 96.042488 5879.106934 107.72094 3056.821533 110.064697 4981.869629 110.071602 47391.015625 117.977272 3482.745361 120.966217 27122.773438 124.036636 12592.68457 128.070343 9474.110352 132.053101 28083.457031 133.037201 5580.269043 138.052094 14051.74707 146.080994 67506.710938 150.052673 15468.399414 152.081726 4400.048828 156.076279 10107.695312 160.047943 68740.515625 164.081543 12299.519531 164.093216 5066.133301 168.062927 1005244.625 176.007553 6134.202637 178.058517 74446.523438 186.073654 123012.164062 194.018875 82386.125 198.086685 5827.695312 202.059067 4507.825195 206.018555 26597.529297 210.087463 29345.417969 214.058777 3549.560059 217.105911 4818.069336 220.069275 23026.890625 225.057693 3892.455566 230.019409 10763.191406 232.068909 283298.125 243.122147 5068.684082 248.029129 200995.296875 249.095673 5541.333496 259.117126 16307.658203 261.095001 13567.71582 261.132477 12306.953125 266.017456 8878.825195 266.039551 531539.5625 274.128998 3834.934326 275.110626 21134.617188 277.126801 43142.753906 283.13974 32117.697266 287.112183 17788.193359 301.149841 7216.151855 305.12149 948137.8125 323.132202 103002.171875 385.087799 91270.90625 403.09845 899655.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345872 PEPMASS=330.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20N3O8P/c10-9(16)11-3-1-2-7(8(14)15)12-4-6(13)5-20-21(17,18)19/h6-7,12-13H,1-5H2,(H,14,15)(H3,10,11,16)(H2,17,18,19)/t6?,7-/m0/s1 INCHIAUX=IQKMPXVHYKTROW-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345872 SCANS=2845 68.790627 4365.123535 69.726311 4176.466797 70.065933 47050.308594 74.060783 86493.46875 76.359711 4156.735352 77.312378 4453.400879 82.884117 4196.646973 83.11219 4591.555664 92.551239 38443.742188 99.286797 4799.541992 100.076134 4572.390625 102.055229 4719.800781 105.113083 3970.032959 113.07122 35485.128906 114.055077 17592.955078 115.08699 12914.621094 116.071053 31603.9375 117.066193 33841.417969 125.070969 27943.804688 127.086578 10642.160156 128.070557 20209.910156 129.878632 4489.969727 133.097412 34273.359375 151.749207 4877.725098 153.102463 7690.548828 154.026199 5259.128906 159.07637 90972.671875 169.097214 19859.197266 171.076324 131692.703125 171.112854 18844.365234 172.036819 540655.25 172.096252 10261.495117 185.091278 7377.744141 187.107971 64429.894531 197.092087 29941.433594 214.118027 15077.648438 215.10257 380328.03125 232.129242 147767.828125 242.034836 4807.717285 251.910492 5666.560059 267.074005 13679.922852 269.089386 8175.833008 287.100037 14807.587891 295.067688 7227.308105 313.079285 164487.921875 329.156738 4907.98291 330.105682 71370.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016345873 PEPMASS=330.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20N3O8P/c10-9(16)11-3-1-2-7(8(14)15)12-4-6(13)5-20-21(17,18)19/h6-7,12-13H,1-5H2,(H,14,15)(H3,10,11,16)(H2,17,18,19)/t6?,7-/m0/s1 INCHIAUX=IQKMPXVHYKTROW-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345873 SCANS=2846 50.897511 28534.595703 51.63776 33729.929688 56.05032 38546.515625 64.309212 37712.140625 70.06591 700131.1875 70.45993 35050.84375 74.060532 149739.21875 74.600014 31636.779297 78.269234 42087.535156 84.04512 48297.175781 86.060562 59145.429688 92.548637 86297.90625 92.554512 82715.515625 100.076286 45112.203125 113.071228 525406.9375 114.055161 171973.796875 115.086647 41228.183594 116.070824 89647.117188 125.071037 286083.125 126.091331 105567.804688 127.087029 91566.648438 128.071075 220713.125 150.777176 35038.953125 151.086731 164706.484375 153.101883 87741.15625 154.026154 132738.03125 154.086334 53428.769531 159.076935 91549.820312 169.097092 2815264.25 171.061127 37032.59375 171.064285 23618.8125 171.076218 1212706.25 171.112656 576550.625 172.026169 23209.699219 172.036774 780709.1875 172.096741 888261.25 185.091125 55197.597656 187.107605 274307.875 197.091553 227467.34375 206.057602 47413.757812 215.06012 85465.054688 215.102554 12786086.0 224.068893 161941.09375 232.129135 561417.0625 239.963028 40883.0625 249.063583 361786.53125 250.880829 34437.855469 251.078217 81234.453125 267.074005 1058851.5 269.089661 466072.59375 270.072784 319240.6875 287.100006 709648.0625 295.068848 768648.375 296.050934 55771.730469 299.205505 42412.535156 312.094727 118131.6875 313.079102 8688588.0 330.066284 87818.078125 330.105591 1506623.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345874 PEPMASS=352.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20N3O8P/c10-9(16)11-3-1-2-7(8(14)15)12-4-6(13)5-20-21(17,18)19/h6-7,12-13H,1-5H2,(H,14,15)(H3,10,11,16)(H2,17,18,19)/t6?,7-/m0/s1 INCHIAUX=IQKMPXVHYKTROW-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345874 SCANS=2847 50.682209 2212.652832 58.776192 2036.804199 60.662258 1722.190918 67.295036 2176.482666 92.551193 18996.21875 93.852768 2113.529053 96.042488 6671.864746 105.368446 2537.621826 108.515167 2125.976807 117.065987 25098.361328 120.966217 24230.115234 137.068619 3781.462891 138.052643 19700.009766 140.03212 4267.480957 148.914108 2210.475342 155.078857 60158.144531 159.076752 2323.063965 169.099762 2409.359131 176.008652 7113.555664 181.058578 6659.20752 187.108078 11085.136719 189.711472 2329.189697 194.01886 146354.3125 201.987717 4493.20459 208.097794 3362.361572 210.901321 2966.150391 214.118637 4207.558105 219.981186 2152.2771 219.99794 147385.234375 226.116638 10524.333984 232.128967 40937.167969 236.100388 12785.688477 237.08342 3786.458252 254.11145 29124.339844 272.122406 10690.52832 286.504181 2482.523193 334.076691 2339.328125 337.472229 2398.553711 352.087524 99849.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016345875 PEPMASS=338.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)COP(=O)(O)O)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H20NO8P/c1-13(5-9(14)7-21-22(18,19)20)6-12(17)8-2-3-10(15)11(16)4-8/h2-4,9,12,14-17H,5-7H2,1H3,(H2,18,19,20) INCHIAUX=DWNBIGZOJXRSMG-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345875 SCANS=2848 52.594582 9872.359375 53.214352 9408.716797 58.424431 11103.408203 62.546719 10960.732422 70.062263 12989.733398 70.065903 232024.734375 82.065697 61236.070312 88.075897 28547.505859 92.548363 31273.490234 92.554848 34702.617188 95.073288 38813.160156 96.081001 9183.577148 98.984413 43055.558594 100.248077 9159.010742 110.83976 8781.4375 113.083633 29478.203125 115.80822 9644.853516 117.069366 10187.625 123.035133 20246.236328 123.044167 549868.875 123.050949 7591.092285 131.048492 9323.576172 132.080627 108305.929688 133.065323 10669.483398 135.044159 31411.486328 137.059677 77733.25 143.048935 46373.34375 145.064728 39361.585938 146.059738 25716.986328 147.044083 30451.332031 149.059464 18615.556641 151.074936 34406.441406 153.054031 13347.631836 155.010178 38348.050781 157.308533 10660.110352 158.096313 34745.800781 160.075562 149519.265625 161.059769 100896.320312 162.054688 19368.650391 163.062469 93715.96875 163.075287 51272.976562 164.070328 14348.944336 165.078262 213958.453125 166.071945 17045.751953 166.086151 442462.8125 166.10733 12768.724609 168.041946 236099.515625 173.05983 42576.410156 175.075668 30542.441406 176.070419 202942.5 176.106339 20125.519531 177.078171 24703.046875 178.086121 1471478.25 179.070114 15735.399414 186.051804 31585.519531 186.091339 62991.929688 188.069992 12497.149414 189.078171 75990.984375 191.069656 24538.912109 191.094223 15069.861328 192.101486 214685.078125 196.037064 76517.34375 197.226425 12862.174805 202.086227 58722.710938 204.101807 727830.0625 207.089081 48873.367188 222.112259 2559818.5 240.122467 150236.453125 248.633163 12833.670898 265.001465 11980.830078 302.078247 237795.625 304.919708 12494.210938 320.088989 4753683.0 338.099152 306395.46875 348.581573 10913.02832 END IONS BEGIN IONS TITLE=CCMSLIB00016345876 PEPMASS=360.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)COP(=O)(O)O)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H20NO8P/c1-13(5-9(14)7-21-22(18,19)20)6-12(17)8-2-3-10(15)11(16)4-8/h2-4,9,12,14-17H,5-7H2,1H3,(H2,18,19,20) INCHIAUX=DWNBIGZOJXRSMG-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345876 SCANS=2849 50.043961 1918.806885 50.50024 1873.185303 55.763531 2218.922363 65.330338 2342.408447 67.29937 2000.061401 70.065659 3129.779541 80.56456 2078.097412 88.076218 54239.085938 92.549767 6094.648926 92.554527 2753.015137 107.049713 2915.423096 107.099854 3045.189453 109.598663 2982.633301 109.606071 2383.368164 110.0578 15744.291016 110.72686 2167.241455 120.966278 71327.5 123.044067 15553.830078 123.617149 2518.030518 135.044052 9062.873047 137.059006 5989.734375 139.071487 2772.471436 142.799728 2968.509033 153.054672 15814.94043 157.025864 52252.625 162.976181 6745.328613 166.085999 25727.845703 176.070816 3421.245605 176.992065 7457.054688 178.086136 45628.242188 180.102112 12968.098633 190.023666 17979.363281 196.096664 33692.207031 204.101761 40698.863281 208.034256 260743.765625 222.112137 89239.789062 226.046188 3085.178711 226.083755 4652.012207 240.122681 750548.5 262.104553 7512.755371 266.828979 2581.7229 277.491943 2454.220459 280.11557 8077.903809 324.059875 14138.933594 342.071259 47630.359375 360.08136 250903.1875 360.128906 4758.37793 END IONS BEGIN IONS TITLE=CCMSLIB00016345877 PEPMASS=317.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-8(9(14)15)2-1-6(12)3-11-4-7(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7?,8-/m0/s1 INCHIAUX=KIXJFZRWZIGOMY-RRQHEKLDSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345877 SCANS=2850 53.858341 14998.68457 55.05505 33841.972656 56.05027 56463.953125 62.21299 16572.867188 70.065872 29113.990234 74.060783 206842.875 79.275726 15963.522461 82.061203 22973.822266 82.065781 327819.75 84.081367 161266.3125 92.55291 40515.683594 96.081139 51970.480469 100.076103 1114107.0 100.081497 13801.786133 105.56826 18701.964844 106.65271 17649.744141 112.075951 95922.5625 114.091759 28145.355469 128.060928 40229.089844 128.070663 1436371.0 128.077957 26372.107422 128.080444 33074.105469 130.049713 78687.882812 138.091156 76042.65625 140.070496 222761.65625 140.106995 37700.515625 143.821442 18910.417969 144.065796 30855.808594 146.081055 300813.40625 154.085663 56361.132812 155.117691 105319.84375 156.101776 225917.53125 157.096954 197739.359375 158.080872 82080.203125 166.086884 29943.548828 172.036758 522176.875 173.127731 115085.78125 174.11235 83185.8125 175.107635 25629.96875 183.112717 122338.703125 184.096725 322654.6875 201.123291 1000153.8125 202.107239 420747.65625 218.0578 57313.664062 219.133713 1929757.875 235.08403 57824.800781 236.067993 173453.640625 237.145203 118700.835938 253.094681 147784.796875 254.078476 349649.03125 264.062927 127893.5625 281.089172 230480.34375 282.073639 343410.28125 299.064697 33937.125 299.099915 1213632.25 299.135468 24948.933594 300.084259 47556.59375 317.110382 3939854.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345878 PEPMASS=339.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-8(9(14)15)2-1-6(12)3-11-4-7(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7?,8-/m0/s1 INCHIAUX=KIXJFZRWZIGOMY-RRQHEKLDSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345878 SCANS=2851 55.36853 2384.631348 58.47263 2657.172852 70.603027 2768.342285 74.060661 4062.990234 83.738152 3302.694824 92.552498 4669.416504 94.270477 2895.86084 96.04203 4472.15625 98.052696 2848.01709 100.076134 21092.015625 112.075989 3382.661377 114.052589 6947.930176 120.966209 41575.890625 128.070465 13407.361328 132.478653 3146.879395 133.101379 6328.102539 146.08049 3621.393311 150.052124 7201.260254 153.039795 3163.177002 153.099243 4196.760742 167.115814 5706.680176 168.062698 17570.203125 176.008408 13085.40332 181.616867 3077.944092 194.018707 52147.394531 196.095352 7178.605469 198.052338 62248.167969 201.123001 11465.753906 202.106766 14538.952148 211.105026 5384.258789 213.120621 48672.3125 219.133484 41028.90625 223.105011 153981.265625 224.089417 30600.146484 241.096298 6960.766113 241.115494 352035.71875 242.099564 5258.796387 259.126434 63006.011719 296.029114 22826.855469 303.072906 16194.464844 304.055176 4933.910645 321.042908 5765.901367 321.081696 185722.53125 339.092499 517897.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016345879 PEPMASS=317.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-3-6(12)1-2-8(9(14)15)11-4-7(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7?,8-/m0/s1 INCHIAUX=IFZNOQFVEBCEHK-RRQHEKLDSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345879 SCANS=2852 53.858341 14998.68457 55.05505 33841.972656 56.05027 56463.953125 62.21299 16572.867188 70.065872 29113.990234 74.060783 206842.875 79.275726 15963.522461 82.061203 22973.822266 82.065781 327819.75 84.081367 161266.3125 92.55291 40515.683594 96.081139 51970.480469 100.076103 1114107.0 100.081497 13801.786133 105.56826 18701.964844 106.65271 17649.744141 112.075951 95922.5625 114.091759 28145.355469 128.060928 40229.089844 128.070663 1436371.0 128.077957 26372.107422 128.080444 33074.105469 130.049713 78687.882812 138.091156 76042.65625 140.070496 222761.65625 140.106995 37700.515625 143.821442 18910.417969 144.065796 30855.808594 146.081055 300813.40625 154.085663 56361.132812 155.117691 105319.84375 156.101776 225917.53125 157.096954 197739.359375 158.080872 82080.203125 166.086884 29943.548828 172.036758 522176.875 173.127731 115085.78125 174.11235 83185.8125 175.107635 25629.96875 183.112717 122338.703125 184.096725 322654.6875 201.123291 1000153.8125 202.107239 420747.65625 218.0578 57313.664062 219.133713 1929757.875 235.08403 57824.800781 236.067993 173453.640625 237.145203 118700.835938 253.094681 147784.796875 254.078476 349649.03125 264.062927 127893.5625 281.089172 230480.34375 282.073639 343410.28125 299.064697 33937.125 299.099915 1213632.25 299.135468 24948.933594 300.084259 47556.59375 317.110382 3939854.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345880 PEPMASS=339.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-3-6(12)1-2-8(9(14)15)11-4-7(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7?,8-/m0/s1 INCHIAUX=IFZNOQFVEBCEHK-RRQHEKLDSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345880 SCANS=2853 55.36853 2384.631348 58.47263 2657.172852 70.603027 2768.342285 74.060661 4062.990234 83.738152 3302.694824 92.552498 4669.416504 94.270477 2895.86084 96.04203 4472.15625 98.052696 2848.01709 100.076134 21092.015625 112.075989 3382.661377 114.052589 6947.930176 120.966209 41575.890625 128.070465 13407.361328 132.478653 3146.879395 133.101379 6328.102539 146.08049 3621.393311 150.052124 7201.260254 153.039795 3163.177002 153.099243 4196.760742 167.115814 5706.680176 168.062698 17570.203125 176.008408 13085.40332 181.616867 3077.944092 194.018707 52147.394531 196.095352 7178.605469 198.052338 62248.167969 201.123001 11465.753906 202.106766 14538.952148 211.105026 5384.258789 213.120621 48672.3125 219.133484 41028.90625 223.105011 153981.265625 224.089417 30600.146484 241.096298 6960.766113 241.115494 352035.71875 242.099564 5258.796387 259.126434 63006.011719 296.029114 22826.855469 303.072906 16194.464844 304.055176 4933.910645 321.042908 5765.901367 321.081696 185722.53125 339.092499 517897.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016345881 PEPMASS=299.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C10H23N2O6P/c1-9(13)12-6-4-2-3-5-11-7-10(14)8-18-19(15,16)17/h10-11,14H,2-8H2,1H3,(H,12,13)(H2,15,16,17) INCHIAUX=VWDMGESRKBJOAM-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345881 SCANS=2854 51.009239 1479.810913 75.652161 2045.004883 84.081352 5049.942871 86.097076 6825.435059 92.552292 3105.230713 93.626472 1806.024902 98.096687 15060.475586 108.34391 1785.943237 109.076347 3756.793213 124.112122 4453.175781 128.106827 11513.140625 142.122604 21457.804688 157.133636 19303.277344 168.113647 4501.580566 170.092453 3720.040283 178.844437 1957.201904 183.149124 8955.896484 201.159531 184160.0625 201.17897 5251.927246 212.103119 11688.866211 219.170502 11594.911133 224.103088 4513.665039 281.126282 8114.385742 299.107147 2242.556641 299.136292 109636.046875 299.170837 30277.240234 299.207611 2935.192627 END IONS BEGIN IONS TITLE=CCMSLIB00016345882 PEPMASS=302.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO9P/c1-5(10)17-4-7(8(12)13)9-2-6(11)3-18-19(14,15)16/h6-7,9,11H,2-4H2,1H3,(H,12,13)(H2,14,15,16)/t6?,7-/m0/s1 INCHIAUX=CDJARHGAPRWYFX-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345882 SCANS=2855 53.45166 60210.03125 56.67717 74331.820312 62.16267 65646.992188 68.089233 56523.179688 68.949989 65532.214844 72.045059 116621.296875 74.060677 95189.273438 75.594887 62264.371094 84.045067 152483.59375 88.039833 145105.0 88.519302 66485.554688 92.549744 168517.65625 92.555107 141280.765625 96.362999 60146.148438 98.060371 629576.75 98.984177 105484.890625 100.039772 957632.625 102.055199 109280.171875 114.055206 226211.875 116.07093 974408.6875 118.050034 755613.0625 126.055 244800.609375 130.939178 74668.203125 131.034088 870538.75 134.081696 94620.171875 140.070328 96861.484375 144.065491 10908621.0 155.010315 124818.421875 158.081131 2122200.75 158.093613 72473.3125 160.060257 565981.125 162.076004 3041507.75 169.670273 68184.984375 172.037262 105256.796875 176.092072 529069.8125 186.075775 198226.421875 196.036682 741293.6875 204.086548 10884310.0 214.047256 1135313.5 214.872208 77401.226562 220.947845 72253.875 224.031799 173700.5625 228.208328 78491.75 238.046997 216520.109375 242.042038 1646591.25 248.166168 73180.632812 256.057648 2041159.75 260.052795 1219520.5 266.042206 228044.0 284.052795 2801668.25 284.078094 50856.578125 284.085175 78447.679688 302.063141 3413204.25 302.091522 93655.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016345883 PEPMASS=324.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO9P/c1-5(10)17-4-7(8(12)13)9-2-6(11)3-18-19(14,15)16/h6-7,9,11H,2-4H2,1H3,(H,12,13)(H2,14,15,16)/t6?,7-/m0/s1 INCHIAUX=CDJARHGAPRWYFX-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345883 SCANS=2856 53.134659 1794.848267 64.709129 2181.458008 66.72657 2086.654297 70.743118 2424.289551 73.356377 2043.633057 83.011276 3173.304688 89.16156 2011.997803 92.549667 5800.490234 92.555634 4421.108398 93.021622 2043.53064 98.060173 4319.425293 100.03952 4070.819092 100.076134 9411.484375 105.455109 2321.682373 116.070633 4557.431641 118.050323 6115.677734 120.966263 35433.453125 122.057617 7412.682617 128.326157 2054.808838 134.08136 2621.651367 140.068924 2716.901611 142.086868 12876.053711 144.065369 11871.957031 152.067902 4675.873535 158.080948 6876.784668 164.068069 28532.261719 176.091568 37033.765625 182.078796 4526.118164 184.058258 3550.80835 186.077316 5447.73584 196.057968 14695.867188 198.074173 11904.492188 198.090973 2469.046875 202.023529 4484.61377 204.087051 11669.243164 208.058273 34178.8125 220.034149 15011.447266 226.051208 4425.59375 226.068314 262633.625 244.078339 10525.271484 262.04541 2490.772705 264.024323 12140.733398 278.038879 4781.689941 288.024536 3159.310059 306.034576 30162.566406 307.36441 2167.723877 324.044922 53463.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016345884 PEPMASS=292.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H18NO6P/c13-10(8-18-19(15,16)17)6-12-7-11(14)9-4-2-1-3-5-9/h1-5,10-14H,6-8H2,(H2,15,16,17) INCHIAUX=RHNDPBNUDRDJGA-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345884 SCANS=2857 50.912128 32739.894531 55.241821 33415.324219 56.050301 53304.546875 62.449131 38556.949219 64.286613 31394.960938 64.643997 37199.664062 67.577316 29177.951172 84.204292 36763.621094 85.94735 34671.503906 88.080002 39298.960938 91.054604 272914.6875 92.551529 204514.015625 98.984627 69827.289062 102.591957 36977.539062 105.070198 424205.3125 115.054482 61611.3125 117.057587 102241.898438 117.070297 39615.992188 119.072998 119097.742188 120.080917 928300.9375 129.070114 202795.78125 130.065201 221440.28125 131.085983 176166.390625 132.080887 1745345.5 134.096375 157861.671875 140.308823 39548.730469 143.073029 106672.820312 146.09642 150273.6875 154.02626 64766.722656 157.724823 40479.921875 158.096268 759023.375 165.947113 39319.964844 171.762344 34699.082031 176.106903 11773162.0 194.117462 288612.84375 201.202789 48124.585938 256.072906 132718.265625 274.083649 4395131.0 282.960541 38212.691406 292.094025 1578929.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345885 PEPMASS=314.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H18NO6P/c13-10(8-18-19(15,16)17)6-12-7-11(14)9-4-2-1-3-5-9/h1-5,10-14H,6-8H2,(H2,15,16,17) INCHIAUX=RHNDPBNUDRDJGA-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345885 SCANS=2858 50.162659 36737.425781 61.088329 40637.328125 63.18671 35866.558594 68.686279 35388.085938 83.680069 42981.285156 91.054741 50896.425781 92.548477 139799.359375 92.554817 104209.640625 94.159401 39673.976562 105.070312 143140.484375 120.257187 41263.078125 120.966301 1542874.5 120.973083 29523.0 120.975227 45069.035156 129.069687 54059.539062 130.064865 58989.386719 132.080536 678127.6875 133.64064 41030.121094 134.095963 116068.898438 146.096375 58380.582031 158.096649 218305.75 168.419861 46286.878906 172.073318 65989.945312 176.106903 8873493.0 176.99263 94204.617188 186.089279 56195.394531 194.099274 86238.476562 194.117477 3360628.5 198.088181 217749.515625 212.128281 147528.734375 216.09938 10388552.0 234.088135 73367.234375 234.110077 1019456.875 278.055145 423003.875 296.065735 1910129.25 314.075989 8178904.0 335.547119 47966.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016345886 PEPMASS=296.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C5H15NO9P2/c7-5(4-15-17(11,12)13)3-6-1-2-14-16(8,9)10/h5-7H,1-4H2,(H2,8,9,10)(H2,11,12,13) INCHIAUX=VTUVUIDIRPEXJQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345886 SCANS=2859 54.970989 1749.725586 56.050331 14698.222656 58.181049 2083.720947 63.40646 1701.283447 70.065941 3572.951904 82.065727 5428.404297 90.647453 2144.450195 92.551247 11382.578125 100.076111 560543.3125 117.545959 2232.898193 118.086594 5415.501465 120.339844 2199.963623 133.100891 4850.288574 154.026566 15953.027344 180.041855 90288.476562 198.014359 8486.875977 198.02327 4150.783203 198.052444 1121571.25 198.090103 8331.586914 198.101379 3930.290283 216.062271 11017.327148 278.01889 31872.138672 278.967957 2112.782227 296.029114 261722.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016345887 PEPMASS=354.036 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H17NO11P2/c1-4(19-21(15,16)17)6(7(10)11)8-2-5(9)3-18-20(12,13)14/h4-6,8-9H,2-3H2,1H3,(H,10,11)(H2,12,13,14)(H2,15,16,17)/t4-,5?,6+/m1/s1 INCHIAUX=AWIPRKMEHNSFJA-QBQQJPCDSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch3_P7_C9.mzML:scan:2974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345887 SCANS=2860 56.983231 1810.957031 58.955688 1947.570312 64.102242 2034.771729 72.425713 1977.147217 92.552017 4759.702148 98.060623 4354.187988 101.041054 4193.999023 102.044212 2853.306641 104.98053 1958.319092 114.055267 4983.342773 126.055023 3781.145508 140.070267 5670.311523 142.99115 5018.604004 158.067871 5935.945801 158.0811 165305.296875 158.094574 3954.88916 173.020874 2998.748291 181.007004 7619.460449 182.010269 6749.525879 190.248245 1965.496582 199.017456 14223.902344 200.020813 19642.464844 200.683762 2308.882812 224.033234 2512.685303 238.047974 13416.833984 256.05777 121402.578125 256.0914 2862.601318 256.095703 2974.625977 265.145752 2367.812012 278.983185 19463.123047 279.987396 19137.085938 333.964935 2416.172607 336.014984 17171.880859 354.033447 23148.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016345888 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13) INCHIAUX=MHWYRGPPKCKIQY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345888 SCANS=2861 58.065929 2258.076172 60.045132 4020.404541 64.790077 1609.971436 71.137962 2285.595459 72.081383 8828.219727 73.011383 2463.42334 73.065437 2717.539307 73.084717 3166.082764 78.640877 1781.726685 84.081306 35881.742188 86.097023 3311.187988 87.100273 2799.911133 88.039864 100237.671875 88.044662 1696.526978 90.037666 5663.255371 102.037163 3336.536621 102.055351 220926.828125 102.060493 4410.863281 102.091629 4059.056641 112.075928 4313.262695 112.895302 1689.345947 116.05291 8748.085938 116.070831 7076.485352 116.107178 14298.0625 118.031891 3133.713135 129.102371 14282.615234 130.050171 8652.030273 130.069244 14212.856445 130.086273 475304.65625 130.10614 10033.494141 132.101868 3531.377441 133.105286 8236.195312 142.159348 3873.877197 144.04776 7971.094238 144.0849 27820.927734 144.101822 170263.53125 144.113663 3256.362549 144.138321 3696.27124 144.165802 2777.533447 144.993073 6133.628906 145.096634 17268.998047 148.042252 3980.075928 148.060318 103227.78125 148.072388 4423.793945 156.101151 2364.25293 158.063217 4321.356934 162.058319 5164.333496 162.094452 15382.802734 172.079117 9822.213867 172.133087 5158.104004 190.051437 25483.314453 190.089813 62130.328125 190.107452 244073.65625 190.14209 9432.564453 190.158005 4953.941406 190.17157 4379.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016345889 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13) INCHIAUX=MHWYRGPPKCKIQY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345889 SCANS=2862 55.05299 2315.744629 55.055389 8343.3125 61.737419 1771.515747 62.151531 1891.037476 66.21476 1831.195679 70.313271 2064.34082 71.073753 6670.688965 72.081429 18646.857422 81.070473 8086.375977 82.862091 2126.445312 84.081383 4071.201416 87.027351 2227.718506 92.550217 3947.177246 98.083672 3574.404297 98.096863 623657.9375 116.10099 2079.998291 116.107178 82509.523438 130.086273 3807.265381 132.08432 4764.083496 142.087326 2331.570557 144.071793 8420.841797 144.078278 24491.527344 144.083008 21114.099609 144.101837 3337467.75 144.120712 17174.916016 144.125443 23568.830078 144.132812 6569.077637 144.138748 7888.688965 144.146454 4049.329102 145.105911 3476.155273 188.091019 3660.589111 190.050583 5290.242676 190.107224 226357.765625 190.143265 5368.495605 190.159653 9696.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016345890 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13) INCHIAUX=MHWYRGPPKCKIQY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345890 SCANS=2863 52.57959 1816.999268 55.055099 3299.33252 55.98114 1629.217163 56.050308 2210.578125 62.0121 1719.455322 62.612881 1714.497681 70.065933 4812.203125 70.886147 1828.482788 72.081413 2874.172363 79.695091 1913.826904 84.08139 122453.492188 87.080803 4902.854492 92.551033 6749.358887 102.091743 9095.197266 116.052673 2788.283936 116.107399 13069.969727 130.050659 2201.085205 130.066833 1643.392334 130.069794 2200.311768 130.086288 232233.1875 130.106384 2385.582275 131.000381 1575.869141 133.105133 4205.883301 142.082047 1928.991577 144.048965 3097.550293 144.083511 25282.707031 144.101837 1161403.625 144.120483 5880.324219 144.125488 7312.155273 144.13205 2537.330322 144.138565 3704.405029 144.992783 7646.979004 145.105316 2694.284912 148.042435 2126.683594 162.094955 2971.352783 162.992096 5362.734863 172.078445 3570.437012 190.051056 25847.830078 190.089706 17812.251953 190.107452 70651.898438 190.12529 4677.067871 190.143646 5938.178711 190.159988 9831.584961 END IONS BEGIN IONS TITLE=CCMSLIB00016345891 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-6,9H,1-3H3,(H,10,11)(H,12,13) INCHIAUX=MHWYRGPPKCKIQY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345891 SCANS=2864 52.909199 1252.26355 55.030548 1311.19873 72.081581 2240.81958 73.416351 1529.831055 92.551514 2560.594482 98.077492 2584.874512 98.090393 3280.644043 98.09687 61754.71875 98.10302 4005.949219 116.107422 9472.430664 132.084305 3705.569092 140.392609 1669.077393 144.101868 383491.5625 145.105011 3331.932861 158.865036 1586.508423 171.092972 2426.771484 172.133102 2844.640381 179.133087 1898.742432 188.090759 5683.72168 190.051147 1762.796753 190.089676 1957.50708 190.107498 45299.539062 190.120911 1535.792358 190.1436 4249.098145 190.159409 7601.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016345892 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-6(2)8(10(18)19)15-7(9(16)17)4-3-5-14-11(12)13/h6-8,15H,3-5H2,1-2H3,(H,16,17)(H,18,19)(H4,12,13,14) INCHIAUX=XKNWCLBOKNBRJN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345892 SCANS=2865 52.192379 1888.321533 54.021801 2130.488037 60.05653 58638.625 68.791801 4422.757324 70.06591 74634.851562 71.049728 3327.473145 72.081482 20609.091797 84.081482 5952.995605 85.076553 4693.951172 87.079514 15605.501953 92.086723 2757.52002 92.552521 10265.585938 97.076591 11827.301758 98.060333 3552.448242 100.075897 4660.592773 112.087196 78344.820312 113.07132 37463.734375 114.102867 117578.21875 115.087196 3034.050537 116.06292 4606.36084 116.070862 65632.523438 118.086243 5852.573242 120.003036 3209.790771 124.112244 6734.885254 126.127838 148278.828125 126.137169 6233.073242 130.097534 362942.59375 130.118439 3014.867188 131.12941 29460.439453 134.776016 2534.738281 135.216797 3019.759766 139.110596 2649.65625 142.122543 3578.76416 143.370651 2665.727783 153.138718 6863.602051 157.108871 4650.717773 158.092377 190181.140625 158.105896 5932.532715 159.100525 3856.61084 160.108429 7158.45459 164.029236 4175.614746 167.473831 2623.175049 168.149612 13745.955078 169.133469 80186.5625 170.117447 426175.59375 170.165985 2420.76001 172.132874 50448.699219 174.110992 44422.710938 175.118866 507202.09375 177.024368 8338.664062 177.060822 9914.287109 178.027802 11076.064453 178.064682 13426.036133 184.144547 2756.216309 185.159439 2907.236572 185.175995 62686.058594 185.191483 5407.365723 187.143738 3223.849121 195.160614 4003.550781 195.242416 2531.681641 207.05925 4342.121582 212.13887 25052.607422 213.123276 26124.388672 213.170868 3651.07251 214.154465 6147.088379 215.139008 21181.533203 216.122971 115880.945312 216.141235 2500.763916 229.169266 28129.111328 230.149658 7448.578125 231.180649 13283.62793 234.125687 3518.676025 241.059296 2804.485596 257.160614 39964.167969 258.14502 34788.609375 275.10791 12286.685547 275.171082 2101637.75 275.218872 11665.707031 275.233368 13566.15332 END IONS BEGIN IONS TITLE=CCMSLIB00016345893 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-6(2)8(10(18)19)15-7(9(16)17)4-3-5-14-11(12)13/h6-8,15H,3-5H2,1-2H3,(H,16,17)(H,18,19)(H4,12,13,14) INCHIAUX=XKNWCLBOKNBRJN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345893 SCANS=2866 52.222809 2025.786621 53.064468 1989.452026 58.801102 2336.75415 60.056492 44062.410156 68.792213 2917.083496 70.062141 3067.80957 70.065918 55045.6875 71.049698 2488.148682 72.08149 18020.1875 76.631042 2425.408691 84.081413 40239.019531 85.076736 3371.063965 87.079727 7632.84668 92.551323 6253.414062 97.076538 8946.898438 100.075829 2557.463135 102.091629 8314.495117 112.087196 47987.457031 113.071274 25129.423828 114.102859 81396.179688 116.070839 39945.703125 118.086349 12395.216797 126.127777 96122.609375 130.086563 33842.371094 130.097397 226066.765625 131.129028 18123.892578 140.082077 4452.974609 142.122498 3716.925293 157.107849 4071.848877 158.092316 120707.757812 160.10817 4406.785645 168.149384 9113.016602 169.133347 46713.441406 170.117416 275225.71875 172.133148 36569.6875 174.111069 32243.021484 175.118805 308814.53125 183.149353 50146.390625 185.175919 43727.769531 212.139542 13916.132812 213.123688 20072.402344 214.154099 4153.012207 215.139236 9932.52832 216.122864 76709.429688 229.130783 6387.030273 229.137283 3332.145264 229.154022 219855.84375 230.149048 6423.001465 231.181702 7917.125 234.07077 6592.246582 257.160522 25383.611328 258.14502 21635.59375 262.242889 2636.66626 275.109528 9058.790039 275.171112 1431042.5 275.252167 6268.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016345894 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-6(2)8(10(18)19)15-11(13)14-5-3-4-7(12)9(16)17/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,15) INCHIAUX=AJQIIGUAIJVWTM-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345894 SCANS=2867 52.192379 1888.321533 54.021801 2130.488037 60.05653 58638.625 68.791801 4422.757324 70.06591 74634.851562 71.049728 3327.473145 72.081482 20609.091797 84.081482 5952.995605 85.076553 4693.951172 87.079514 15605.501953 92.086723 2757.52002 92.552521 10265.585938 97.076591 11827.301758 98.060333 3552.448242 100.075897 4660.592773 112.087196 78344.820312 113.07132 37463.734375 114.102867 117578.21875 115.087196 3034.050537 116.06292 4606.36084 116.070862 65632.523438 118.086243 5852.573242 120.003036 3209.790771 124.112244 6734.885254 126.127838 148278.828125 126.137169 6233.073242 130.097534 362942.59375 130.118439 3014.867188 131.12941 29460.439453 134.776016 2534.738281 135.216797 3019.759766 139.110596 2649.65625 142.122543 3578.76416 143.370651 2665.727783 153.138718 6863.602051 157.108871 4650.717773 158.092377 190181.140625 158.105896 5932.532715 159.100525 3856.61084 160.108429 7158.45459 164.029236 4175.614746 167.473831 2623.175049 168.149612 13745.955078 169.133469 80186.5625 170.117447 426175.59375 170.165985 2420.76001 172.132874 50448.699219 174.110992 44422.710938 175.118866 507202.09375 177.024368 8338.664062 177.060822 9914.287109 178.027802 11076.064453 178.064682 13426.036133 184.144547 2756.216309 185.159439 2907.236572 185.175995 62686.058594 185.191483 5407.365723 187.143738 3223.849121 195.160614 4003.550781 195.242416 2531.681641 207.05925 4342.121582 212.13887 25052.607422 213.123276 26124.388672 213.170868 3651.07251 214.154465 6147.088379 215.139008 21181.533203 216.122971 115880.945312 216.141235 2500.763916 229.169266 28129.111328 230.149658 7448.578125 231.180649 13283.62793 234.125687 3518.676025 241.059296 2804.485596 257.160614 39964.167969 258.14502 34788.609375 275.10791 12286.685547 275.171082 2101637.75 275.218872 11665.707031 275.233368 13566.15332 END IONS BEGIN IONS TITLE=CCMSLIB00016345895 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-6(2)8(10(18)19)15-11(13)14-5-3-4-7(12)9(16)17/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,15) INCHIAUX=AJQIIGUAIJVWTM-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345895 SCANS=2868 52.222809 2025.786621 53.064468 1989.452026 58.801102 2336.75415 60.056492 44062.410156 68.792213 2917.083496 70.062141 3067.80957 70.065918 55045.6875 71.049698 2488.148682 72.08149 18020.1875 76.631042 2425.408691 84.081413 40239.019531 85.076736 3371.063965 87.079727 7632.84668 92.551323 6253.414062 97.076538 8946.898438 100.075829 2557.463135 102.091629 8314.495117 112.087196 47987.457031 113.071274 25129.423828 114.102859 81396.179688 116.070839 39945.703125 118.086349 12395.216797 126.127777 96122.609375 130.086563 33842.371094 130.097397 226066.765625 131.129028 18123.892578 140.082077 4452.974609 142.122498 3716.925293 157.107849 4071.848877 158.092316 120707.757812 160.10817 4406.785645 168.149384 9113.016602 169.133347 46713.441406 170.117416 275225.71875 172.133148 36569.6875 174.111069 32243.021484 175.118805 308814.53125 183.149353 50146.390625 185.175919 43727.769531 212.139542 13916.132812 213.123688 20072.402344 214.154099 4153.012207 215.139236 9932.52832 216.122864 76709.429688 229.130783 6387.030273 229.137283 3332.145264 229.154022 219855.84375 230.149048 6423.001465 231.181702 7917.125 234.07077 6592.246582 257.160522 25383.611328 258.14502 21635.59375 262.242889 2636.66626 275.109528 9058.790039 275.171112 1431042.5 275.252167 6268.779785 END IONS BEGIN IONS TITLE=CCMSLIB00016345896 PEPMASS=233.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-5(8(13)14)3-6(10)12/h4-5,7,11H,3H2,1-2H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=BHJFJBOXRFQYMY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345896 SCANS=2869 55.055279 3591.809082 60.045219 3278.856201 62.048592 1875.0271 65.135277 2074.386963 68.388962 1804.182129 70.065826 10569.785156 72.081596 20282.78125 78.878227 2187.721924 82.065742 29006.539062 84.081413 15013.100586 85.266678 2357.835205 85.852654 2246.727051 87.055794 22609.214844 90.058517 2241.840088 92.549828 3090.675293 95.520569 2244.36792 96.081223 5559.990723 98.096909 4740.130859 100.076439 4152.137695 101.060287 2651.284912 102.055199 8646.695312 110.060623 4241.456055 113.829582 2473.744629 116.070717 27741.009766 118.065277 4747.489746 118.086128 2768.212646 124.075851 14058.580078 126.091263 15659.713867 128.070648 412843.09375 132.081024 4399.193359 141.102112 142417.84375 142.086334 32458.335938 143.117722 6548.048828 144.080658 6800.686523 144.101761 3311.13501 146.060379 4705.628418 146.081177 45730.839844 152.069641 2659.710693 159.112442 6332.056641 164.739014 2609.857422 169.097031 3496.580566 169.133408 50555.257812 170.080994 319892.5 170.105042 3039.401367 170.11702 43434.480469 174.075943 347681.0 187.06279 4654.466309 187.072861 10010.068359 187.079483 6641.648438 187.10759 1660808.125 187.134781 8482.887695 187.142441 12544.101562 188.071594 15239.276367 188.091156 16980.394531 192.11937 4745.351074 215.13855 9889.133789 216.08696 9274.304688 216.122559 18692.222656 231.129562 4102.148926 233.112778 234344.765625 233.145859 13579.783203 233.209061 2809.249268 END IONS BEGIN IONS TITLE=CCMSLIB00016345897 PEPMASS=233.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-5(8(13)14)3-6(10)12/h4-5,7,11H,3H2,1-2H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=BHJFJBOXRFQYMY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345897 SCANS=2870 51.59726 2354.487549 55.05545 4518.836914 60.0453 4135.913574 70.065987 8889.591797 72.081528 39188.960938 74.024986 2463.14624 82.065727 33193.417969 84.081413 24286.507812 84.609444 2148.861816 87.055901 32156.818359 92.549744 2908.018555 96.081306 13355.807617 98.096901 9313.022461 100.07653 3394.483887 102.055252 12843.533203 110.060631 3541.892334 116.070633 18134.720703 124.075897 25338.376953 126.091438 22614.111328 128.070679 489871.5 132.080307 3724.370117 141.102158 241966.8125 142.086365 44499.941406 143.11795 7931.612305 144.10173 5424.518555 146.060211 7375.251465 146.081116 57243.59375 152.070053 2439.007568 159.112335 5834.964844 169.097015 3383.406494 169.133408 32583.083984 170.069839 8898.567383 170.081009 433440.9375 170.117188 20043.529297 174.064255 5664.210449 174.075974 416486.96875 187.053436 3728.483643 187.072906 18861.457031 187.079849 16884.9375 187.10762 2360001.25 187.135651 10099.011719 187.142624 16209.271484 187.152542 8214.076172 188.072067 18993.904297 188.090668 21015.654297 192.118057 4003.155273 215.139862 7025.868164 216.086838 18523.892578 216.121918 11409.416992 230.330978 2511.267578 231.130249 5829.51123 233.112946 386405.46875 233.14595 12572.708008 END IONS BEGIN IONS TITLE=CCMSLIB00016345898 PEPMASS=255.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-5(8(13)14)3-6(10)12/h4-5,7,11H,3H2,1-2H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=BHJFJBOXRFQYMY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345898 SCANS=2871 61.59026 1838.103027 63.773209 2799.601074 76.284477 2030.136475 81.019249 2320.705811 92.553413 3674.144287 92.633469 2198.123535 101.224136 1961.900391 108.078369 3175.677734 109.037804 3725.48999 110.02166 15023.459961 116.164772 1911.373169 120.989731 5400.594727 134.0578 5924.114746 136.023117 2252.613281 138.016052 95743.40625 140.068192 33013.367188 152.068085 33604.050781 155.042572 127699.5625 165.099716 29173.404297 166.083786 240440.53125 176.068573 2371.192871 193.094742 23568.019531 196.057953 189097.34375 196.076965 4675.058105 209.089386 32693.207031 210.073349 6134.875977 214.253189 4461.745117 237.120529 4975.965332 237.184494 3361.958008 238.068604 21453.884766 245.303726 2350.350098 255.039703 7380.118164 255.094849 1121123.125 255.151718 11088.383789 END IONS BEGIN IONS TITLE=CCMSLIB00016345899 PEPMASS=255.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-4(2)7(9(15)16)11-5(8(13)14)3-6(10)12/h4-5,7,11H,3H2,1-2H3,(H2,10,12)(H,13,14)(H,15,16) INCHIAUX=BHJFJBOXRFQYMY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:2043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345899 SCANS=2872 58.121319 1669.467773 63.773232 2482.605469 85.91114 2324.56665 89.164658 1867.5625 92.548897 2399.307129 92.554047 2405.805176 94.861809 2122.491455 108.07888 2590.505859 110.021729 8624.479492 120.989777 4913.01123 130.678604 2448.340088 134.057297 5166.833008 138.016083 105720.53125 138.052078 2832.849365 140.068573 22454.996094 152.0681 16101.320312 154.034637 3271.008789 155.042633 89034.15625 155.05275 1496.078125 164.859772 2168.449951 165.099625 37125.277344 166.083801 356355.40625 193.094376 16336.570312 196.058029 74908.078125 209.089218 41519.007812 210.073318 16038.415039 214.216736 2486.638672 214.251282 4180.231934 237.12059 3763.508057 237.184799 2928.606689 238.068085 56121.320312 238.090912 4110.306152 255.039932 9096.696289 255.094864 1136626.0 255.151978 9296.851562 255.194122 5751.723633 255.286026 2668.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016345900 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(2)7(9(15)16)10-5(8(13)14)3-6(11)12/h4-5,7,10H,3H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HBFKOVPWCBOJBU-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:3143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345900 SCANS=2873 52.19511 2090.905518 54.353451 1813.92688 55.05299 1990.293701 55.055359 5029.434082 60.725441 1699.450562 72.081467 7951.729004 73.552856 1959.045044 80.758347 1963.978027 80.840317 1988.612061 82.06562 16193.939453 86.454819 2405.244873 88.039719 16159.237305 89.140617 1902.087646 91.205833 2015.999634 96.081322 4875.773926 98.096977 6088.007812 105.070328 7325.69873 112.222763 2410.093994 121.733871 1924.222046 124.075912 6948.069336 128.060883 5297.848633 128.070633 195780.109375 128.080353 4385.006348 142.074219 2858.489014 142.086212 187607.421875 146.08107 5923.27002 160.096664 12216.608398 170.065598 4176.666016 170.080978 204551.578125 174.07605 45736.210938 178.122314 5951.739258 188.046783 3185.045166 188.091599 1302997.875 188.126633 7067.806641 188.137848 4504.47998 188.144073 3162.215576 234.09671 145242.609375 234.147568 13881.384766 234.186523 2637.713379 234.221146 25550.255859 END IONS BEGIN IONS TITLE=CCMSLIB00016345901 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(2)7(9(15)16)10-5(8(13)14)3-6(11)12/h4-5,7,10H,3H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HBFKOVPWCBOJBU-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:3215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345901 SCANS=2874 54.87859 1731.096436 71.166733 1697.01001 72.081848 5680.07959 82.06601 7150.791992 86.867867 1836.177368 88.039726 10413.297852 92.549133 2872.599121 92.554047 2252.352051 96.081497 3074.962158 98.097023 3819.608887 100.130013 1873.115845 102.05584 2238.732666 105.070457 7473.327148 116.659363 2182.362061 120.080879 3952.54834 124.075829 4803.716797 128.06073 3205.71582 128.063126 1845.173828 128.070648 135651.96875 128.080353 3694.358154 138.87619 2313.126221 139.075211 2722.901123 142.077042 2044.645142 142.086212 116853.148438 142.097702 3876.994385 146.080536 4008.163086 160.097046 7934.192383 170.06929 2937.301758 170.081009 129424.523438 170.095581 5064.02832 174.075989 29388.599609 178.123245 6032.374023 188.056824 4372.834961 188.091599 804509.9375 188.144333 6012.117188 189.073212 4607.44043 221.45665 1894.577881 234.096634 83908.914062 234.118378 3468.303467 234.147491 12221.282227 234.185074 6126.487793 234.221313 22660.037109 END IONS BEGIN IONS TITLE=CCMSLIB00016345902 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(2)7(9(15)16)10-5(8(13)14)3-6(11)12/h4-5,7,10H,3H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HBFKOVPWCBOJBU-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:2688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345902 SCANS=2875 54.992001 1816.948608 59.94899 1684.366699 61.045319 1773.053955 72.081543 2750.806885 74.59127 1664.736328 77.311539 1851.62146 82.06562 4269.188477 88.039711 3510.895508 91.795433 1919.308716 92.551224 3251.671631 99.783234 1842.962524 105.070229 9086.963867 106.0485 1851.162231 128.070724 66490.992188 128.077682 1310.789795 142.086273 42832.578125 146.081009 4292.499512 161.203583 1882.186768 170.080978 57597.679688 174.075958 46841.324219 178.122726 6415.087891 188.09166 316859.25 188.104843 7320.695312 188.143723 5078.560059 189.074326 3552.364502 207.339294 1839.641968 216.085526 3008.39624 234.096832 39353.144531 234.148895 14532.140625 234.185379 3882.348877 234.221283 30836.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016345903 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=OEZFTGUQNATVAL-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345903 SCANS=2876 54.88644 1634.972046 55.05529 1908.407471 58.978901 1792.131592 65.312019 1726.292725 71.187248 1638.946655 72.081467 6188.427734 75.752457 2002.534424 77.015892 1828.287109 81.929367 1822.607422 84.044891 9189.501953 85.028809 1866.105103 91.183594 2183.491211 92.550293 2728.51123 92.555588 1940.81311 102.055344 4205.943848 105.070351 4374.269531 110.096382 3005.189941 118.065277 6844.738281 120.020844 2009.808228 120.081047 12280.429688 121.06546 1908.356079 124.086884 29897.695312 125.090607 26671.507812 130.049606 10070.424805 130.064789 3148.331543 130.795273 2059.81958 132.080109 3237.705322 138.091339 14782.117188 156.101822 87604.5625 166.086349 8189.768555 181.287384 2170.692139 184.096664 174060.484375 185.099808 2871.962891 202.107239 244303.6875 221.769897 2406.8479 231.129501 4811.373047 246.148056 3610.519287 248.086121 3552.220459 248.112396 128407.859375 248.16507 31550.560547 248.200684 2670.04248 248.236923 28557.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016345904 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=OEZFTGUQNATVAL-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345904 SCANS=2877 57.884251 1518.857788 72.081352 4708.093262 72.765984 1718.1875 74.55233 1838.837891 77.432793 1551.058838 77.872139 1717.880981 83.085747 1947.238403 84.045143 3980.057373 92.551407 3044.669189 102.055382 2057.32373 105.070213 5803.455078 110.096817 2588.26416 117.109253 2241.420654 118.0653 12604.103516 120.080872 21824.351562 124.086884 15100.924805 125.090424 10448.041016 130.050201 4373.165039 130.065002 4313.211426 133.031418 2231.640869 138.091278 13054.442383 142.049957 3322.791504 156.092422 1324.952393 156.101807 75091.382812 159.836517 2090.196045 166.086105 11695.924805 177.38028 2189.035645 184.084152 1594.789429 184.09671 74468.429688 202.107224 269208.15625 216.85112 2103.997314 231.129974 5648.681152 248.112244 80995.960938 248.164764 25818.96875 248.200256 3646.670898 248.237228 24908.808594 252.536636 2291.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016345905 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=OEZFTGUQNATVAL-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345905 SCANS=2878 51.517368 1605.338379 56.050228 6854.310547 57.070801 14348.847656 61.01144 2167.405518 64.382874 1684.292725 65.033577 1874.543457 71.329712 1887.50415 75.54612 1950.651733 82.065521 3407.479004 87.026772 3474.340088 92.551323 9878.619141 102.055206 9449.628906 104.05323 90220.625 104.761978 1958.625732 105.070358 3589.707764 120.081017 16082.03125 121.013763 1949.955566 124.086922 11532.109375 125.090958 5435.946777 128.070038 2186.366455 133.031784 154682.21875 140.067978 2396.269287 142.068832 4392.479004 142.086212 36505.871094 143.089035 2179.961182 150.046051 4590.105957 150.058304 119785.476562 152.068344 2690.072998 154.158737 3904.031982 156.101929 71777.046875 156.114883 2710.886475 160.096375 3983.588379 166.086319 12444.523438 170.081604 2320.851318 184.096939 3795.723145 184.646896 2710.622314 188.07489 3922.102295 188.091644 38805.625 188.108124 4650.854492 189.094864 4435.480957 196.105438 3848.39209 200.164719 2638.794678 202.089615 17272.910156 202.107132 170431.953125 202.124466 8079.812012 202.161316 26987.927734 219.126266 3179.597168 246.146881 3302.736572 248.113449 27466.048828 248.167358 236468.515625 248.196503 3798.103271 248.205231 3331.881836 248.236862 37508.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016345906 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-6(9(14)15)3-4-7(11)13/h5-6,8,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=CIAONTFVNMYXNO-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345906 SCANS=2879 57.86964 1733.552368 61.37912 1704.244629 65.185921 1757.910767 68.929657 1747.498413 70.065483 1859.555908 72.08152 6057.148926 75.925797 1753.622559 84.045029 7805.077637 84.081383 24604.470703 92.551567 3162.486816 101.671982 1937.21875 102.055443 2758.465332 107.060516 2771.854248 118.064957 4022.773926 124.087013 384927.28125 125.104858 6136.12793 130.049881 137032.515625 130.064407 3207.171631 130.086029 13739.317383 132.080704 16623.917969 138.09108 11169.457031 140.143661 3279.762451 144.080673 7126.566406 144.992828 28405.867188 148.086594 16659.990234 155.117523 13168.197266 156.101822 53445.472656 158.095352 2105.282227 165.11293 9749.78125 168.816055 2185.682617 179.028168 5692.780762 183.149017 7080.286621 184.096649 354028.0 184.122162 2751.125488 184.131393 21820.494141 189.113297 7959.768555 190.050613 8351.269531 201.123123 141992.40625 201.159882 12275.052734 206.138855 8913.760742 212.091446 3572.985596 230.101578 4157.511719 230.137222 10613.770508 230.193192 3580.928467 245.145142 13867.163086 247.107269 54462.433594 247.128555 105880.773438 247.164108 59418.429688 247.219818 10109.551758 END IONS BEGIN IONS TITLE=CCMSLIB00016345907 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-6(9(14)15)3-4-7(11)13/h5-6,8,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=CIAONTFVNMYXNO-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345907 SCANS=2880 50.280239 1971.422729 55.0555 6675.280762 57.419651 1788.818848 62.674561 2340.501709 72.081444 17555.789062 75.340973 2195.861084 76.315987 2411.249756 84.044991 25040.65625 84.081367 24738.855469 85.028923 10149.088867 92.553238 4265.652832 102.055359 16479.6875 107.060928 2667.608887 110.096878 6832.212891 114.055199 4084.557373 118.086609 9096.640625 124.087051 392087.71875 125.10508 4593.896484 130.049911 567403.6875 130.086014 13451.204102 132.080841 20457.873047 138.091278 60123.171875 142.049942 5608.548828 144.080307 11282.463867 144.992981 32635.365234 148.087006 17224.210938 155.117767 66336.085938 156.088531 4444.625488 156.101883 227574.625 165.113541 9657.8125 168.594315 2429.338379 176.147705 3483.253418 183.14917 8928.179688 184.062485 8137.518066 184.084091 17120.857422 184.096725 1038626.0625 184.130127 22072.232422 184.161133 2914.196533 189.113403 8242.81543 189.138718 4279.347656 190.05069 12601.693359 200.99353 3425.593994 201.085007 6088.955078 201.12326 844917.5 201.156769 7457.974121 201.161484 10443.213867 202.088943 2517.819824 202.107132 40794.167969 206.13855 8357.635742 212.091568 12840.658203 229.155884 2576.983154 230.100586 11129.625 230.138367 6345.258301 245.145721 18694.644531 247.108063 48065.867188 247.128967 503551.875 247.164444 52111.46875 247.220795 9455.84082 END IONS BEGIN IONS TITLE=CCMSLIB00016345908 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-6(9(14)15)3-4-7(11)13/h5-6,8,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=CIAONTFVNMYXNO-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345908 SCANS=2881 51.47908 1974.291992 71.357384 2014.153809 72.081932 9858.741211 80.340698 1823.470581 82.066116 6101.933105 92.547791 2325.780518 92.553307 6105.193359 97.432281 2123.936523 107.060562 2322.163818 113.023773 3117.469482 116.070892 33356.875 118.065666 2935.459473 124.079536 5541.247559 124.087044 438778.34375 128.071091 10614.431641 130.065201 2158.822754 130.086411 3476.047852 132.080734 75445.257812 141.102127 33988.488281 142.086227 124592.992188 142.09761 4206.518555 144.080688 9262.064453 146.060196 27955.912109 148.0867 18570.966797 156.088623 2799.410156 156.101898 96673.726562 156.112259 1825.18103 156.114883 3208.662598 160.096909 28649.400391 165.112991 15602.90918 169.094131 2787.293945 169.132782 3872.050537 170.080566 8808.455078 170.094131 2492.671875 170.117508 3687.307373 177.109802 2608.511475 184.096619 23943.712891 184.132599 8656.880859 187.090927 3021.59668 187.107635 64375.726562 188.070023 81778.007812 188.090958 150535.734375 189.113388 12063.229492 201.123245 333685.25 201.139969 6409.194824 202.10643 4985.730957 206.105591 5209.728027 206.139801 9360.962891 229.153976 2382.226074 230.13736 5987.54834 245.144028 5238.335938 247.125961 84387.789062 247.164871 27596.410156 255.159988 2365.161377 END IONS BEGIN IONS TITLE=CCMSLIB00016345909 PEPMASS=269.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-6(9(14)15)3-4-7(11)13/h5-6,8,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=CIAONTFVNMYXNO-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345909 SCANS=2882 52.41301 1481.664795 64.573051 1856.289429 87.406517 1851.293213 92.553177 5534.569824 92.609016 2356.450195 92.821381 1767.685303 95.201027 2273.740234 95.225693 2305.334961 109.76413 1902.096313 118.914879 2057.271729 124.036911 18174.542969 151.047806 25389.158203 152.031891 36007.117188 169.058151 52011.15625 169.072052 3830.726318 179.115555 21868.619141 206.078583 16787.980469 207.10965 3724.706055 223.105331 21329.232422 224.090179 9839.527344 233.089905 9916.447266 251.100342 14671.459961 252.084045 39194.664062 269.110565 341621.65625 269.140137 10999.349609 269.207794 4444.173828 276.970673 2252.626465 END IONS BEGIN IONS TITLE=CCMSLIB00016345910 PEPMASS=269.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-6(9(14)15)3-4-7(11)13/h5-6,8,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=CIAONTFVNMYXNO-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345910 SCANS=2883 58.334942 1661.846313 61.101871 1710.568359 65.143707 1863.937622 73.975761 1721.544312 74.838211 1870.65564 107.839317 2052.853271 120.69603 1991.30249 124.036987 26520.789062 136.042435 2553.994141 143.548233 2052.912354 151.047821 41736.683594 152.019379 4495.657227 152.031586 60562.40625 169.058151 81112.03125 179.115311 18133.96875 200.993622 2647.751465 201.044357 3683.416748 204.528671 2229.109375 205.094818 2954.757812 206.078491 25250.972656 207.110107 4967.228027 223.104965 13079.288086 224.089233 8815.785156 228.268204 2390.4729 233.088959 11365.135742 251.09964 29796.552734 252.08403 70140.820312 269.110382 369856.9375 269.137421 9883.677734 269.172211 5433.682617 END IONS BEGIN IONS TITLE=CCMSLIB00016345911 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-4(2)6(7(11)12)8-3-5(9)10/h4,6,8H,3H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=MZXLPKIEZZVMBY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345911 SCANS=2884 53.538151 1999.164307 55.055069 13687.887695 56.05043 10440.460938 56.888649 2117.125 57.070839 2272.420654 58.765381 2049.394287 60.056419 14285.425781 61.053692 2556.321777 67.055077 5641.724121 68.364319 2148.44751 70.065727 20630.667969 71.069328 16418.46875 71.073059 3800.763672 72.081268 2342.820801 73.084846 3417.216797 82.065697 5634.894043 83.100578 2146.051514 84.081383 509551.4375 85.835968 2417.879883 89.925072 2508.722168 92.552597 3410.753418 95.002922 3041.457764 102.055367 11315.087891 102.091698 88091.289062 109.960678 2467.855957 113.090973 2722.429199 116.070801 14040.264648 116.089409 3073.429443 117.074211 33276.628906 118.039978 2930.611328 118.068733 20090.814453 130.048706 3585.516357 130.066132 24841.585938 130.070602 26417.515625 130.086288 3840579.0 130.10257 14243.300781 130.106735 24240.556641 130.130157 4466.706543 131.100967 13168.082031 146.080521 3856.85083 158.117493 5446.298828 159.096252 16601.111328 176.069366 3499.055176 176.076279 4205.845215 176.091644 168250.921875 176.122589 87196.96875 176.145569 7683.452637 183.974045 2501.747314 END IONS BEGIN IONS TITLE=CCMSLIB00016345912 PEPMASS=198.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-4(2)6(7(11)12)8-3-5(9)10/h4,6,8H,3H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=MZXLPKIEZZVMBY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345912 SCANS=2885 55.055191 1750.146973 61.16037 1458.678589 67.205673 1756.645508 70.065872 24092.787109 72.081253 1984.468018 81.034081 2408.439941 83.060783 3668.006104 83.086212 15809.3125 86.168999 1622.138184 92.168243 1880.085205 92.549591 7298.834961 92.555687 2362.360352 95.060654 2201.968994 102.561569 1629.740479 110.071281 4305.215332 116.062973 3909.969482 116.070824 67098.453125 126.733269 1976.435791 152.068375 6228.699219 152.118057 41255.226562 152.143082 11098.505859 156.07605 2432.362549 159.185562 4463.4375 181.122025 4129.515137 198.073654 94757.75 198.092178 3047.692139 198.110168 1662.666992 198.124115 21692.417969 198.148682 256406.78125 198.185577 8981.105469 198.202881 2001.347412 198.221191 20254.806641 212.582291 1953.285278 END IONS BEGIN IONS TITLE=CCMSLIB00016345913 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)9(11(16)17)13-5-8(15)14-10(7(3)4)12(18)19/h6-7,9-10,13H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=KSXXKNQTDDDVSI-AXDSSHIGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345913 SCANS=2886 55.055248 41182.945312 57.287689 40726.527344 58.508148 14634.944336 70.063187 21992.21875 70.066483 35094.167969 72.081482 615030.5625 72.084473 16285.885742 73.80748 17029.390625 82.065559 24130.011719 84.081367 3489003.75 92.5504 75309.921875 102.084824 18753.228516 102.091713 883846.625 102.098747 30534.21875 112.076149 32247.322266 118.086441 1172228.375 118.095192 35241.683594 126.127907 56520.871094 128.531967 17669.138672 129.103195 21484.888672 130.086227 3125236.5 132.210083 18684.388672 158.478638 17993.708984 163.967163 22834.095703 170.823212 20182.888672 172.13353 55236.488281 176.991806 50494.6875 178.294113 16672.300781 183.149048 4539704.0 195.999695 20561.947266 211.144196 114334.796875 229.094009 51358.695312 229.107117 146426.796875 229.116501 110557.625 229.154404 19529110.0 229.192108 114870.15625 229.201584 138840.1875 229.215454 44127.695312 275.159637 3149165.25 END IONS BEGIN IONS TITLE=CCMSLIB00016345914 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)9(11(16)17)13-5-8(15)14-10(7(3)4)12(18)19/h6-7,9-10,13H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=KSXXKNQTDDDVSI-AXDSSHIGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345914 SCANS=2887 55.055382 57124.878906 56.050522 24872.488281 57.287682 60232.960938 67.054283 15061.990234 70.062851 31611.273438 70.066467 36830.65625 72.077423 24834.716797 72.08149 703835.0 72.085617 17160.626953 74.024277 93087.257812 74.667297 16132.300781 77.971184 13250.362305 79.415894 13353.607422 81.803413 13339.280273 84.070938 28353.880859 84.08136 4425825.5 87.135078 14906.216797 92.55069 76933.953125 96.461723 15318.963867 102.055229 32772.328125 102.08461 28724.693359 102.091713 1113220.75 102.098648 33540.609375 102.516533 16037.017578 104.6689 13567.983398 112.07592 53839.914062 118.086411 1351122.5 120.765312 15458.202148 126.127724 76483.375 130.086227 3879493.25 132.080719 557282.4375 144.08046 60057.96875 144.101837 500493.09375 144.110809 12923.120117 146.048492 25300.642578 146.060028 325476.625 159.092499 20573.552734 172.132401 48280.738281 183.149048 5598761.5 183.161758 77985.804688 188.052887 23487.332031 188.070374 913773.8125 188.087631 23666.425781 205.095184 24879.289062 211.143784 156012.6875 229.106445 135358.75 229.154404 22433212.0 229.17215 389180.4375 229.190521 188820.046875 229.20108 168701.78125 229.214828 69580.640625 229.22847 31574.597656 229.25563 27121.193359 275.1586 2967737.75 275.221954 27810.701172 275.256104 19743.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016345915 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)9(11(16)17)13-5-8(15)14-10(7(3)4)12(18)19/h6-7,9-10,13H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=KSXXKNQTDDDVSI-AXDSSHIGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345915 SCANS=2888 50.612801 10324.208008 53.756931 11306.647461 55.05542 29258.015625 57.28756 45798.753906 62.915649 13601.761719 66.13456 10763.601562 70.063263 17375.740234 70.066551 24354.578125 71.982773 91368.335938 72.077339 15414.294922 72.081497 545757.5625 72.084686 11688.613281 82.065887 15427.891602 84.08136 3524026.5 86.010674 21959.242188 86.015457 251023.96875 102.091743 799408.0625 102.098732 21743.427734 106.775124 14551.544922 112.075882 43183.777344 118.077713 27261.433594 118.086433 1070046.0 118.095009 34798.796875 126.127678 42233.195312 130.086243 3243556.75 162.265366 12997.71582 171.017349 13265.585938 172.133408 39102.011719 183.115753 20597.230469 183.149063 4443889.5 192.210617 14641.773438 204.249985 16198.53125 211.050858 17929.636719 211.143875 134462.875 212.055252 19739.09375 229.05394 18353.09375 229.093643 44612.316406 229.107224 136833.9375 229.116516 112163.046875 229.154449 20192860.0 229.192017 116371.046875 229.201843 154503.921875 229.215164 53532.875 229.241898 19012.068359 257.148529 17146.583984 275.159698 3094845.75 295.35498 16746.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016345916 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)9(11(16)17)13-5-8(15)14-10(7(3)4)12(18)19/h6-7,9-10,13H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=KSXXKNQTDDDVSI-AXDSSHIGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345916 SCANS=2889 55.052879 9700.855469 55.05547 23435.330078 56.05056 11576.195312 57.287689 35103.238281 67.054893 8084.362305 70.062592 10319.087891 70.066772 31034.388672 72.08152 426138.96875 72.085609 12186.893555 77.122917 4673.421387 82.065697 13517.568359 84.071037 16156.396484 84.08139 2511007.75 84.089462 14290.483398 84.091614 13124.451172 100.076263 7108.293457 102.091728 618248.0625 107.655983 5291.03418 112.075912 32255.130859 118.086456 891966.125 126.128113 30673.113281 129.102371 10502.78125 130.086273 2476125.75 130.106247 15141.713867 172.133179 34682.371094 183.115753 18463.623047 183.149109 3204193.75 183.175156 14631.125 183.183044 20543.623047 211.143433 82358.046875 229.040619 8108.257812 229.080612 22238.763672 229.093048 36476.4375 229.107193 110423.796875 229.11676 84478.039062 229.15451 15316630.0 229.192337 91190.359375 229.201828 118733.257812 229.215576 36065.980469 229.228806 14802.666016 229.240936 12500.411133 229.257446 9785.053711 234.372787 6078.752441 257.149719 7966.093262 275.15976 2570586.5 275.22171 18136.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016345917 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)9(11(16)17)13-5-8(15)14-10(7(3)4)12(18)19/h6-7,9-10,13H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=KSXXKNQTDDDVSI-AXDSSHIGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345917 SCANS=2890 51.199409 1961.779297 74.28418 3254.154053 83.078041 2332.697266 84.044937 2399.609863 88.022346 2774.197754 90.037643 4567.704102 92.221077 2173.316406 92.553596 4397.74707 94.063133 3279.093506 98.021378 7204.432129 116.070587 6770.591309 118.032257 4355.510254 132.047363 3278.014893 140.068054 64887.421875 144.06546 19664.660156 144.080795 4338.748047 146.085587 8180.435547 148.042618 13122.782227 150.058548 21474.003906 152.067993 58137.398438 152.107025 2820.429932 154.159058 3093.515137 160.100983 3220.205078 161.062744 2727.339844 161.091583 15358.124023 162.075562 3466.104248 172.078247 4105.476562 174.05867 16110.849609 174.117447 8283.916992 175.055069 14822.700195 178.762527 2179.37793 182.917694 2714.558838 196.081833 2855.888428 197.089554 229156.359375 197.370438 2254.208252 198.073532 877152.9375 198.111343 5207.116699 198.148529 38716.128906 218.085022 2747.364258 237.130478 2921.345215 247.028397 2582.766113 251.134232 4667.332031 251.231735 4539.214844 258.186035 4157.327148 268.062927 4762.234863 297.072693 9943.805664 297.141754 1426663.625 297.232513 3259.337891 297.252258 16258.05957 END IONS BEGIN IONS TITLE=CCMSLIB00016345918 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)9(11(16)17)13-5-8(15)14-10(7(3)4)12(18)19/h6-7,9-10,13H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=KSXXKNQTDDDVSI-AXDSSHIGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345918 SCANS=2891 50.193409 2195.124756 51.813141 1864.419189 53.384972 1685.077515 76.524269 2394.280029 79.501442 1938.579712 84.709747 2584.978516 86.252373 2513.160889 92.551743 3199.736328 93.421989 2035.946777 93.719177 2173.746094 98.021606 3184.519043 125.471321 2083.532715 140.068054 18940.892578 148.042694 5295.754883 150.058594 8231.695312 152.067947 16432.814453 161.018723 19549.806641 173.831848 2145.731689 197.071457 3786.98584 197.089539 73152.765625 198.073517 286512.0 199.498871 2167.805176 228.127441 2340.023926 254.510529 2078.828125 297.141663 412698.6875 297.332214 4751.155762 319.450073 2613.471191 END IONS BEGIN IONS TITLE=CCMSLIB00016345919 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-6(2)9(11(16)17)13-5-8(15)14-10(7(3)4)12(18)19/h6-7,9-10,13H,5H2,1-4H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=KSXXKNQTDDDVSI-AXDSSHIGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345919 SCANS=2892 54.667961 7139.604004 74.283981 19223.041016 76.507172 8157.203125 76.99131 7102.083496 79.895233 6823.072266 85.238289 7139.338379 90.976967 13328.067383 92.552132 33626.519531 96.304787 8500.623047 98.021599 41606.445312 124.812172 9364.868164 140.068069 343554.46875 152.0681 331002.625 152.080536 14965.412109 160.969254 7604.847168 161.018112 14403.641602 167.986786 8556.806641 196.081635 19530.765625 197.089554 1317156.0 198.035278 33389.414062 198.044403 19138.470703 198.073471 4945925.0 198.111145 37714.089844 206.735153 9016.399414 251.136139 53682.273438 297.072479 49090.140625 297.085907 43926.910156 297.141663 7494385.0 297.196991 39814.976562 297.211609 55355.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016345920 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-6(2)9(11(17)18)14-8(10(15)16)3-7-4-12-5-13-7/h4-6,8-9,14H,3H2,1-2H3,(H,12,13)(H,15,16)(H,17,18) INCHIAUX=KGPCTVWKGIGKNF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345920 SCANS=2893 51.724499 2265.831543 52.530239 6718.231934 56.79475 2751.61377 64.031326 8111.429688 68.050163 8166.684082 70.062683 2894.290039 70.066277 8766.320312 72.078506 2699.483643 72.081467 108037.648438 72.441757 2898.080566 81.04538 6854.294434 82.052933 28241.558594 83.060959 446139.0625 84.08136 102516.46875 84.086258 6183.012695 89.359756 2972.085938 92.552643 9546.704102 93.330482 3094.685059 95.055969 14116.860352 95.060806 923461.125 109.063828 14071.785156 110.071602 109284.632812 111.055527 192048.234375 121.064194 5227.691406 123.055656 10123.325195 124.086357 4738.496094 128.070297 6020.812012 130.085739 8023.855469 137.106445 3993.104004 139.049942 7948.116211 149.107269 11829.039062 155.068604 14712.881836 156.076721 25752.197266 161.018219 12148.399414 164.118164 250886.765625 166.079178 8157.737305 166.095886 17300.140625 166.104141 47306.183594 166.133728 7104174.5 166.163254 39904.1875 166.180145 8998.606445 166.196365 7805.115723 174.07663 8443.520508 194.130035 6252.348633 210.045898 5102.11084 210.081909 26944.914062 210.090454 17934.224609 210.123444 3639944.0 210.156708 22790.703125 210.164551 26703.6875 212.138611 10523.503906 230.183655 4558.258789 256.105072 162041.296875 256.128693 3498966.5 256.171661 17611.902344 256.184906 23478.408203 256.218536 4946.421875 256.299194 19927.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016345921 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-6(2)9(11(17)18)14-8(10(15)16)3-7-4-12-5-13-7/h4-6,8-9,14H,3H2,1-2H3,(H,12,13)(H,15,16)(H,17,18) INCHIAUX=KGPCTVWKGIGKNF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345921 SCANS=2894 50.969769 2516.620117 52.53001 3931.830322 53.538391 2414.43457 55.055389 3024.094482 64.031258 4400.40332 70.066101 3884.167969 72.081497 43711.550781 81.045708 4240.984375 82.053772 8845.814453 82.316544 2738.655029 83.060966 160064.875 83.066032 6911.948242 84.08136 36142.027344 92.55249 6403.020508 95.060829 334598.3125 109.063782 7267.29541 110.071663 44966.933594 111.05558 83474.570312 120.003326 231112.328125 121.064651 9569.954102 122.295113 3257.394531 149.107376 3349.653564 156.07666 10207.797852 164.10408 4232.496094 164.118149 110301.921875 166.104218 17122.318359 166.133728 2828587.5 166.16301 18010.050781 184.016006 4606.043945 186.207214 2803.631104 194.129257 3008.919189 210.082047 12281.908203 210.090469 8980.544922 210.123459 1762545.0 210.164764 13566.03418 212.137497 3138.789307 215.008713 3415.117188 238.123764 11696.680664 256.073578 8837.763672 256.128815 1449296.625 256.226624 8983.390625 256.264984 3375.155273 256.270416 4131.031738 256.2995 47689.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016345922 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-6(2)9(11(17)18)14-8(10(15)16)3-7-4-12-5-13-7/h4-6,8-9,14H,3H2,1-2H3,(H,12,13)(H,15,16)(H,17,18) INCHIAUX=KGPCTVWKGIGKNF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345922 SCANS=2895 52.530231 2134.803711 56.240349 2089.416504 56.57497 1771.050171 57.830441 1811.354492 61.453659 1993.090576 71.447067 1968.2323 72.081444 21641.099609 82.053497 6007.924805 82.734306 2369.893066 83.060959 84442.570312 84.077744 1965.430908 84.081459 19148.207031 89.811043 1957.649048 92.549423 4637.29541 92.554993 4897.227539 95.060806 164649.890625 109.064087 3635.003662 110.071877 17720.787109 111.05558 40460.820312 115.699562 2321.123291 116.070007 2186.509521 116.180367 2049.0896 120.003281 3745.639404 120.609367 2037.563843 121.064819 10658.069336 129.340912 2283.806152 155.068878 3312.833496 156.076965 4659.008301 161.019089 2390.519287 164.118118 61706.175781 164.129074 1529.898193 166.133713 1423478.125 166.162567 7381.030273 210.123428 891236.9375 212.140701 2537.976074 256.055847 4659.62207 256.128784 751070.0625 256.224792 12783.988281 256.264008 6506.887695 256.299133 56980.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016345923 PEPMASS=278.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-6(2)9(11(17)18)14-8(10(15)16)3-7-4-12-5-13-7/h4-6,8-9,14H,3H2,1-2H3,(H,12,13)(H,15,16)(H,17,18) INCHIAUX=KGPCTVWKGIGKNF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345923 SCANS=2896 52.383171 7368.40625 53.471519 8652.264648 61.88895 6917.487793 69.526627 11633.591797 70.247612 7702.846191 77.14756 8486.15918 87.017303 7393.268066 89.890984 7630.875488 92.550201 25950.664062 105.231773 8500.918945 129.691696 8409.898438 132.053284 42917.183594 132.481842 10180.96875 133.037231 466803.03125 134.06871 27836.382812 140.067825 43427.773438 152.068222 34047.511719 160.642731 8620.259766 161.032272 24166.486328 162.040573 13006.975586 163.047485 33977.964844 177.050659 69879.757812 178.058548 1830103.125 184.384659 8691.785156 188.115662 976776.6875 196.057938 169038.390625 206.12619 70720.898438 210.049225 47324.539062 216.110596 216715.921875 232.105362 888198.9375 234.12059 9553.080078 243.074936 10234.500977 251.579193 9009.895508 267.510254 10319.863281 278.110779 7548326.5 278.173981 56612.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016345924 PEPMASS=218.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C9H15NO3S/c1-5(2)7(8(11)12)10-6-3-4-14-9(6)13/h5-7,10H,3-4H2,1-2H3,(H,11,12)/t6-,7?/m0/s1 INCHIAUX=QFONDWJEOWZVDE-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345924 SCANS=2897 54.33363 239468.8125 55.05508 472675.15625 55.062561 234763.34375 56.050381 849106.9375 56.18103 213126.578125 68.471649 213031.375 70.065971 219048.09375 71.073662 1234988.375 72.081528 8766115.0 73.011436 1191493.875 73.078529 428199.40625 73.084793 3477540.25 81.069977 278414.4375 88.022034 2107689.25 90.037331 285342.25 92.550453 663413.1875 93.07032 743433.6875 98.096771 1301177.375 100.022034 325814.625 101.005943 345319.5625 101.04229 2041043.5 102.037399 1986047.125 104.053009 277577.59375 110.097031 1265050.875 113.04187 292271.375 118.086189 1397754.0 119.089989 385550.90625 127.057663 19881712.0 127.064934 252764.953125 129.102356 586597.375 130.10553 761189.25 144.060455 1415705.75 144.064972 835922.75 144.084061 201436560.0 144.102646 1534682.875 144.107498 1587219.125 144.114288 547593.6875 154.068741 536931.9375 156.101837 2214774.75 162.094421 430215.21875 172.047623 1981002.25 172.078873 344000672.0 172.102692 2058290.0 172.109848 2351163.5 172.127625 477926.875 172.153259 630556.9375 190.05397 381186.96875 190.089432 67194064.0 218.062698 643989.6875 218.084305 29183430.0 218.106003 481941.03125 218.11879 675802.4375 218.157639 7126909.0 218.17691 327613.9375 223.596466 329988.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345925 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-5-7(4)9(11(15)16)12-8(6(2)3)10(13)14/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1 INCHIAUX=QPVFDSYCXAIOSF-SMOXQLQSSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345925 SCANS=2898 51.302921 1966.608521 54.08086 1742.114258 55.055168 3486.809082 56.05056 2843.401367 57.920139 1944.723389 67.1884 2131.129883 67.815361 2354.332031 69.070549 12847.96582 70.065712 2826.396484 72.077477 2064.691406 72.08149 55192.109375 73.526993 2016.471436 84.081093 3088.580566 85.089233 3375.588135 85.385277 2515.028564 86.097008 36587.246094 90.037712 4458.497559 92.551117 2393.484619 98.096909 2747.895508 104.052917 3229.913086 117.971581 2390.675293 118.032654 3037.516113 118.066177 2720.45752 118.086304 11166.860352 126.216454 2707.412354 130.086441 4306.013184 133.031937 4965.208496 140.143265 682509.6875 142.014557 2439.609131 150.058472 7653.617188 158.1539 44882.238281 163.034348 2813.901855 164.037186 13073.828125 172.132721 2243.409424 173.137177 13652.30957 186.113846 17699.392578 186.121948 9794.983398 186.148712 2461639.25 186.183075 14959.135742 232.154144 784408.1875 232.178879 11588.424805 232.189346 7134.374512 232.204498 11404.615234 END IONS BEGIN IONS TITLE=CCMSLIB00016345926 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-5-7(4)9(11(15)16)12-8(6(2)3)10(13)14/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16)/t7-,8?,9-/m0/s1 INCHIAUX=QPVFDSYCXAIOSF-SMOXQLQSSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345926 SCANS=2899 55.055271 4713.867676 58.351841 2457.574219 59.026958 2338.119873 60.122749 2872.064209 65.717262 2446.9729 69.070686 12454.544922 72.08149 63511.109375 83.086143 5916.084473 85.089233 2760.726074 86.097054 41934.921875 88.039711 4796.439941 90.037827 4886.416016 92.549553 6235.780762 92.555 5792.263184 95.390427 2948.407471 104.052803 7660.785645 118.086487 13228.987305 130.086517 2863.026367 132.047668 4444.620605 133.031479 7797.566406 134.044403 9036.355469 140.143234 758815.6875 150.058167 13662.604492 154.932602 2734.752686 158.153763 42813.898438 164.037521 2804.898438 186.094772 6343.570312 186.113846 16857.970703 186.12207 12679.097656 186.148682 2622878.25 186.183273 17535.642578 186.202393 3813.013428 204.104126 3259.939697 232.09256 6631.516113 232.154266 603607.3125 232.202164 13200.823242 245.77449 3512.038086 END IONS BEGIN IONS TITLE=CCMSLIB00016345927 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)9(11(16)17)13-8(10(14)15)5-3-4-6-12/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=CBHGIKOMDVOYAP-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345927 SCANS=2900 61.287071 1758.58374 63.031422 2203.402344 67.058937 2281.212158 83.061058 9413.137695 86.096977 5101.952637 87.081291 3157.789795 90.03775 18095.609375 92.551979 2632.726807 93.700829 2141.461182 98.096832 5396.907715 100.02198 11756.647461 102.037514 2858.986572 107.054199 2811.741455 107.060661 12778.677734 116.107468 4077.792236 118.032272 10278.691406 124.063118 3147.016846 124.087029 1872505.0 124.106003 12226.191406 124.122383 2579.619141 125.131882 2196.100342 127.032547 13343.995117 127.111771 12767.464844 130.12265 7699.638184 132.047791 7393.541504 132.084229 19459.732422 140.142838 4370.942383 141.146439 16473.783203 142.068314 2805.680176 144.081406 2465.528564 144.138138 7157.436523 145.043701 4426.060059 148.086731 81568.390625 150.058273 22275.435547 159.066666 3049.285156 160.042603 82073.664062 160.619202 2162.234619 165.113297 62198.15625 169.078735 11249.722656 173.13652 2491.849121 174.091446 5701.637207 174.149139 6790.091797 178.053162 3584.953857 186.148331 5340.094238 187.090042 35127.28125 187.106491 4798.833496 187.152206 18726.611328 188.037231 4881.15625 189.113281 44126.9375 192.105087 26608.880859 194.147186 2498.248291 200.163528 5509.872559 201.167786 46424.433594 202.08847 5990.453613 205.063751 9963.039062 206.121628 3984.279785 206.139923 46817.710938 220.099228 8707.011719 229.099976 10550.578125 229.181595 2940.628906 230.139526 6733.820801 245.14624 4690.788086 247.110718 133005.859375 247.166077 98380.179688 247.20282 3403.601562 247.243851 11492.116211 END IONS BEGIN IONS TITLE=CCMSLIB00016345928 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)9(11(16)17)13-8(10(14)15)5-3-4-6-12/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=CBHGIKOMDVOYAP-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345928 SCANS=2901 51.546791 7400.625488 66.034576 10453.535156 69.690163 8070.657227 70.065788 23945.494141 71.052048 11685.881836 79.389183 8748.575195 83.061127 54900.859375 92.550552 31188.691406 102.09185 17246.212891 105.80854 8035.301758 106.170227 8753.408203 107.060501 62343.984375 124.068008 60739.152344 124.072113 31608.498047 124.087044 9879997.0 124.10173 63944.09375 124.106018 58864.109375 130.086136 61562.539062 132.080231 12995.669922 136.904816 8599.458008 141.10202 9449.976562 144.082901 15460.407227 148.086823 498978.59375 153.260544 9232.351562 156.083618 19683.929688 165.113403 342518.53125 169.133331 33260.953125 170.116974 66526.476562 172.078812 36491.386719 179.028931 31993.134766 184.133163 142030.546875 189.113419 239001.828125 197.128159 25579.394531 202.089157 29409.386719 206.124557 6171.698242 206.139786 257529.609375 215.13681 10728.424805 228.085037 19614.005859 229.154297 19139.78125 230.102036 37629.445312 230.138504 115870.945312 247.140366 19529.351562 247.166122 491214.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016345929 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)9(11(16)17)13-6-4-3-5-8(12)10(14)15/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=QGADGXNRKQVCGI-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345929 SCANS=2902 61.287071 1758.58374 63.031422 2203.402344 67.058937 2281.212158 83.061058 9413.137695 86.096977 5101.952637 87.081291 3157.789795 90.03775 18095.609375 92.551979 2632.726807 93.700829 2141.461182 98.096832 5396.907715 100.02198 11756.647461 102.037514 2858.986572 107.054199 2811.741455 107.060661 12778.677734 116.107468 4077.792236 118.032272 10278.691406 124.063118 3147.016846 124.087029 1872505.0 124.106003 12226.191406 124.122383 2579.619141 125.131882 2196.100342 127.032547 13343.995117 127.111771 12767.464844 130.12265 7699.638184 132.047791 7393.541504 132.084229 19459.732422 140.142838 4370.942383 141.146439 16473.783203 142.068314 2805.680176 144.081406 2465.528564 144.138138 7157.436523 145.043701 4426.060059 148.086731 81568.390625 150.058273 22275.435547 159.066666 3049.285156 160.042603 82073.664062 160.619202 2162.234619 165.113297 62198.15625 169.078735 11249.722656 173.13652 2491.849121 174.091446 5701.637207 174.149139 6790.091797 178.053162 3584.953857 186.148331 5340.094238 187.090042 35127.28125 187.106491 4798.833496 187.152206 18726.611328 188.037231 4881.15625 189.113281 44126.9375 192.105087 26608.880859 194.147186 2498.248291 200.163528 5509.872559 201.167786 46424.433594 202.08847 5990.453613 205.063751 9963.039062 206.121628 3984.279785 206.139923 46817.710938 220.099228 8707.011719 229.099976 10550.578125 229.181595 2940.628906 230.139526 6733.820801 245.14624 4690.788086 247.110718 133005.859375 247.166077 98380.179688 247.20282 3403.601562 247.243851 11492.116211 END IONS BEGIN IONS TITLE=CCMSLIB00016345930 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)9(11(16)17)13-6-4-3-5-8(12)10(14)15/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=QGADGXNRKQVCGI-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345930 SCANS=2903 51.546791 7400.625488 66.034576 10453.535156 69.690163 8070.657227 70.065788 23945.494141 71.052048 11685.881836 79.389183 8748.575195 83.061127 54900.859375 92.550552 31188.691406 102.09185 17246.212891 105.80854 8035.301758 106.170227 8753.408203 107.060501 62343.984375 124.068008 60739.152344 124.072113 31608.498047 124.087044 9879997.0 124.10173 63944.09375 124.106018 58864.109375 130.086136 61562.539062 132.080231 12995.669922 136.904816 8599.458008 141.10202 9449.976562 144.082901 15460.407227 148.086823 498978.59375 153.260544 9232.351562 156.083618 19683.929688 165.113403 342518.53125 169.133331 33260.953125 170.116974 66526.476562 172.078812 36491.386719 179.028931 31993.134766 184.133163 142030.546875 189.113419 239001.828125 197.128159 25579.394531 202.089157 29409.386719 206.124557 6171.698242 206.139786 257529.609375 215.13681 10728.424805 228.085037 19614.005859 229.154297 19139.78125 230.102036 37629.445312 230.138504 115870.945312 247.140366 19529.351562 247.166122 491214.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016345931 PEPMASS=250.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-6(2)8(10(14)15)11-7(9(12)13)4-5-16-3/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-,8?/m0/s1 INCHIAUX=PUIQENVSCPBTME-JAMMHHFISA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345931 SCANS=2904 51.025478 1079610.625 53.80365 200665.734375 55.055401 740725.875 56.05048 796228.9375 57.070549 557638.8125 57.154129 217113.75 58.99596 289513.125 61.01144 886214.8125 63.03347 227570.953125 68.05056 243945.671875 71.073753 839720.75 72.081497 10573016.0 73.01136 2723193.0 75.448509 216772.28125 77.335274 200641.984375 82.065857 565450.125 83.256668 222810.546875 84.045212 422126.375 84.081467 566970.625 85.011414 259954.0625 87.080902 2100134.75 88.022087 23434644.0 88.039848 1239939.875 90.037613 1415037.25 92.54866 558594.0625 92.554649 629091.1875 93.07029 991421.9375 98.09687 1180209.25 100.022057 1503963.125 101.042397 7436697.0 101.049171 354947.28125 102.037422 1323434.5 103.057961 11060450.0 108.071701 276398.6875 110.096748 2236195.75 113.042473 780807.8125 114.055183 11845808.0 116.070824 4873617.0 117.037216 1127891.25 118.086472 2995803.0 127.057678 21403366.0 133.031693 956497.8125 144.084076 120849936.0 144.102356 3624766.0 146.099976 292644.40625 148.018295 869966.4375 148.042542 124480232.0 154.068619 4597904.0 156.101639 5465517.0 162.094635 1010358.0 170.117935 563877.9375 172.078964 20674302.0 176.10997 380200.34375 186.094681 23074624.0 187.061447 515713.65625 187.078629 22672674.0 187.095795 633098.9375 190.053986 1018814.9375 190.089462 135259440.0 190.117874 587209.0625 190.125381 945261.6875 200.073502 4082050.5 204.030792 461014.625 204.054443 1050592.625 204.065567 3199376.5 204.073456 2818566.75 204.105164 427451392.0 204.137024 1923566.875 204.145248 3186427.5 204.168045 535021.25 204.192505 439805.8125 218.083862 1968714.875 232.100616 2461243.5 250.057129 739323.0625 250.110474 107029632.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345932 PEPMASS=250.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-6(2)8(10(14)15)11-7(9(12)13)4-5-16-3/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-,8?/m0/s1 INCHIAUX=PUIQENVSCPBTME-JAMMHHFISA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345932 SCANS=2905 51.025681 7090.794434 55.30489 2946.017334 56.050369 13001.972656 57.070759 32073.181641 58.125881 3832.717529 61.008518 4969.457031 61.011341 66835.523438 66.074173 3914.92749 66.077766 3393.028076 71.07373 5385.553711 72.077904 4973.414062 72.081543 55672.53125 74.024384 11320.62207 75.026894 6996.424805 77.329651 3045.467041 81.002403 3076.853516 84.081329 33127.265625 85.028923 12279.586914 87.02681 55330.230469 89.042549 4032.025146 92.550598 6889.287109 102.383453 3702.96875 104.046257 6778.805176 104.053177 115125.914062 105.037178 21090.742188 110.096687 100938.0625 110.103851 7517.158203 125.780579 3622.621826 128.070953 4419.427246 128.107056 6774.075195 130.086258 450950.5 133.010956 9322.62207 133.031738 1334545.375 137.068512 13688.539062 144.084213 3961.984863 150.978897 3053.464844 154.229172 3676.812012 156.101761 515804.9375 158.099655 625658.875 176.10968 17577.082031 179.074081 8525.208008 179.090103 229889.21875 190.089661 5796.985352 202.107071 39532.3125 204.054321 10603.59082 204.065338 29119.710938 204.07341 25158.482422 204.105133 4238028.0 204.136719 24397.289062 204.144821 26359.453125 204.156616 9318.269531 207.102097 68780.757812 209.117844 64360.085938 250.110428 1349711.625 END IONS BEGIN IONS TITLE=CCMSLIB00016345933 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-6(2)8(10(14)15)11-7(9(12)13)4-5-16-3/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t7-,8?/m0/s1 INCHIAUX=PUIQENVSCPBTME-JAMMHHFISA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345933 SCANS=2906 58.21508 1922.924683 59.359451 2139.885742 81.764931 2101.074219 86.097153 5082.080566 88.613708 2201.856934 92.54966 5070.027344 95.06115 2409.193604 110.096931 8344.24707 111.044312 2770.730469 113.060631 2350.934326 121.065376 2416.831543 134.113632 9852.166016 138.108307 2755.599365 139.07692 2260.037354 142.049194 5691.652344 145.048935 11258.103516 153.356003 2552.962891 164.118103 11019.261719 165.121994 3863.950684 166.085327 41696.925781 166.099731 3501.806152 166.123291 3101.48999 166.135391 5135.251465 167.139648 3419.490479 168.100708 21964.976562 172.039963 31051.4375 172.060501 3820.079834 172.0784 2756.860352 173.043457 2805.470703 178.083176 4862.421875 184.080856 4430.291016 184.095917 47399.0625 186.1978 2367.074219 211.093872 3873.91626 211.126099 2828.613281 212.090897 739789.625 212.126648 7254.496094 212.130844 7115.643555 216.123016 5388.541504 224.139389 14302.550781 225.141968 7706.398438 226.145096 40042.667969 226.252335 3855.96875 228.123627 2577.063232 230.102371 4041.124756 231.169998 7511.478027 240.06488 6343.04834 240.085724 27369.820312 240.375916 2710.98584 272.091827 550582.375 272.15036 44178.5625 272.259003 10377.074219 272.293671 9397.958984 286.901215 2373.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016345934 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-6(2)8(10(15)16)12-7(9(13)14)4-3-5-11/h6-8,12H,3-5,11H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=IBCDESAWRBAPOA-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345934 SCANS=2907 50.41507 1756.747192 53.008739 1915.288818 54.186131 1723.910034 70.065887 104260.90625 72.081573 2920.045898 76.991119 2163.923096 78.306213 1806.006592 80.734962 1903.407837 81.430092 1674.249634 90.379852 2159.869385 92.55349 2188.128418 102.055328 8363.053711 116.070839 290684.59375 118.065536 3975.527344 118.086693 5578.246582 124.112129 4915.760742 124.505577 2617.95166 132.080948 3861.477783 142.122925 4170.577148 146.060211 5779.23877 158.893616 2023.350952 164.107071 2235.200195 169.133392 251460.78125 170.105881 2245.937256 170.117386 250421.09375 174.013855 7525.597656 174.997925 4148.702148 182.401276 2037.749878 187.144043 7518.365234 187.154724 3831.668457 188.070801 17684.484375 192.024323 42269.121094 192.041656 2678.097168 192.079559 5746.899902 192.119064 3568.325195 215.11792 3226.785645 215.138824 73280.890625 216.038879 2010.765137 216.103973 2264.097412 216.122742 88556.96875 216.143417 4380.335938 231.130569 4068.274902 233.130127 3788.32666 233.149399 131513.265625 252.646835 2331.124512 END IONS BEGIN IONS TITLE=CCMSLIB00016345935 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c1-6(2)8(10(15)16)12-5-3-4-7(11)9(13)14/h6-8,12H,3-5,11H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=WFYJAOCDQYPINZ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345935 SCANS=2908 50.41507 1756.747192 53.008739 1915.288818 54.186131 1723.910034 70.065887 104260.90625 72.081573 2920.045898 76.991119 2163.923096 78.306213 1806.006592 80.734962 1903.407837 81.430092 1674.249634 90.379852 2159.869385 92.55349 2188.128418 102.055328 8363.053711 116.070839 290684.59375 118.065536 3975.527344 118.086693 5578.246582 124.112129 4915.760742 124.505577 2617.95166 132.080948 3861.477783 142.122925 4170.577148 146.060211 5779.23877 158.893616 2023.350952 164.107071 2235.200195 169.133392 251460.78125 170.105881 2245.937256 170.117386 250421.09375 174.013855 7525.597656 174.997925 4148.702148 182.401276 2037.749878 187.144043 7518.365234 187.154724 3831.668457 188.070801 17684.484375 192.024323 42269.121094 192.041656 2678.097168 192.079559 5746.899902 192.119064 3568.325195 215.11792 3226.785645 215.138824 73280.890625 216.038879 2010.765137 216.103973 2264.097412 216.122742 88556.96875 216.143417 4380.335938 231.130569 4068.274902 233.130127 3788.32666 233.149399 131513.265625 252.646835 2331.124512 END IONS BEGIN IONS TITLE=CCMSLIB00016345936 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345936 SCANS=2909 51.98494 1688.375977 56.112141 1860.474731 56.816971 1939.872192 58.18856 1782.708618 58.917721 1851.623047 67.673767 2057.226562 71.982628 1998.697388 72.081497 10431.922852 92.552498 4996.508301 94.341507 2037.938721 103.054649 5075.254883 107.049782 4331.687012 111.010323 7568.328613 117.070236 10056.172852 118.086777 3432.394531 119.072746 3901.176514 120.080963 26986.574219 121.06472 2891.962891 131.04924 11552.270508 149.060043 2842.29541 157.100937 2478.060791 174.112244 5140.291504 174.127655 251130.734375 192.137634 10306.168945 205.611206 2393.202148 220.133041 595276.375 220.176636 4295.097168 225.120377 7450.346191 266.138397 163570.65625 266.258881 2155.334473 END IONS BEGIN IONS TITLE=CCMSLIB00016345937 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345937 SCANS=2910 55.032398 3563.058838 55.055309 3743.771729 61.633141 1983.00647 66.533562 2127.482422 70.065613 3675.701172 70.170486 2080.661865 71.073517 4215.424805 72.081497 39833.625 91.049751 2223.558105 91.054916 5017.523438 92.553772 8447.365234 100.672859 2299.913818 103.05455 18218.011719 105.069893 3913.931885 107.049522 17098.654297 117.069893 21271.943359 118.086304 8598.766602 119.072899 11572.787109 120.08091 79850.757812 121.065102 6714.691406 128.049576 2582.954834 129.069824 5244.114746 131.03978 1979.127319 131.049072 47365.296875 149.059296 11844.780273 157.100845 12509.091797 162.036255 4963.753906 162.049957 137052.296875 163.033676 4415.059082 163.053757 3097.174316 174.077194 3531.643311 174.127579 857018.0625 192.138184 39130.34375 198.018127 4080.393555 202.122269 3636.507324 220.088348 14551.876953 220.097641 11582.592773 220.13295 2011145.125 220.168793 10012.825195 220.177261 14706.53418 220.190231 4661.557129 225.120819 4458.576172 266.138306 498803.0625 266.259186 4745.470215 279.315826 2314.909912 END IONS BEGIN IONS TITLE=CCMSLIB00016345938 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345938 SCANS=2911 66.265289 1647.994507 66.689507 1749.075928 72.081482 3791.061768 77.239273 1845.480835 82.06588 3238.720703 82.292603 1870.359253 87.064148 1751.617554 92.55275 3075.101562 94.64579 1735.616699 110.096489 5214.472168 117.069733 3066.769287 120.080887 10181.112305 121.065262 2935.870605 128.070679 23811.646484 131.049133 3860.116943 146.080917 5481.884766 149.026489 23031.982422 156.101791 57402.242188 157.582458 2273.629395 174.061417 4473.507812 174.076035 44875.445312 174.127548 101151.90625 174.150101 2553.702637 192.138565 3849.05542 202.107376 14479.933594 220.101151 47557.605469 220.132965 268902.03125 224.503677 1858.052856 230.699478 2244.606689 238.053223 1990.162476 238.134674 2688.119873 266.046906 2347.285889 266.10556 30402.900391 266.138184 36835.9375 266.259399 2914.50293 END IONS BEGIN IONS TITLE=CCMSLIB00016345939 PEPMASS=216.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C10H17NO4/c1-6(2)8(10(14)15)11-5-3-4-7(11)9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=CNTTXRVNZAHADN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345939 SCANS=2912 53.194279 1368.968262 56.247051 1438.167847 56.662022 1774.405396 57.93602 1471.674927 58.272129 1853.121826 68.442612 1768.613892 69.070702 1842.881714 70.065804 5034.132812 85.533119 1604.217041 90.037292 2156.623535 92.551117 6221.768555 114.055412 2013.251221 116.071007 2068.202393 118.086487 3255.699951 124.112099 14706.365234 129.102173 4811.227539 137.079453 1820.114502 142.122269 12459.970703 145.083893 2149.682373 145.971436 1661.881592 170.117355 754525.8125 170.14743 4888.754395 170.189575 5642.508789 175.10643 2500.266113 181.121979 4252.621094 184.205704 3954.448486 188.14624 2287.381348 216.092575 3053.633301 216.122879 213781.65625 216.177261 4331.957031 216.194763 21182.628906 216.230942 12024.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016345940 PEPMASS=216.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C10H17NO4/c1-6(2)8(10(14)15)11-5-3-4-7(11)9(12)13/h6-8H,3-5H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=CNTTXRVNZAHADN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345940 SCANS=2913 63.153049 2127.571289 70.065872 10876.102539 72.081413 3843.763428 75.468407 1869.300903 90.037773 2438.936523 92.553528 2663.521973 96.059349 2114.334717 97.102867 1868.645752 110.097366 2974.602051 114.054939 3768.075928 118.032158 4125.384766 118.086197 3572.683594 124.111923 17708.304688 129.102448 5391.626465 142.122589 41482.921875 170.086929 7519.603027 170.093948 8389.975586 170.117355 1347310.75 170.147751 9081.266602 170.190384 9724.818359 184.205521 4466.158691 216.122803 490630.09375 216.177795 4134.928711 216.194427 23559.738281 216.229874 10642.147461 END IONS BEGIN IONS TITLE=CCMSLIB00016345941 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-4(2)6(8(13)14)9-5(3-10)7(11)12/h4-6,9-10H,3H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=FSTJZAQJISKYDP-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345941 SCANS=2914 51.940109 1298.05127 60.045368 2470.435791 60.242321 1487.794189 64.736191 1790.298096 75.308937 1604.998779 86.097 8919.396484 88.039833 21222.779297 91.054268 2050.26123 92.553223 2259.059082 96.081062 3028.742432 96.870232 1942.524292 97.504532 2140.311523 101.093849 1710.33313 105.069962 1841.233154 114.083527 2194.887451 114.091583 49634.738281 132.101791 4471.991699 133.031921 8155.123047 136.111237 3233.199219 142.035324 2163.106445 142.086166 7511.49707 147.116547 2962.77002 150.127808 3942.499756 160.096664 440392.5625 160.117096 2104.410889 178.122559 10445.964844 179.096527 1968.198242 188.091705 5338.293457 189.07341 7359.654297 204.085419 2979.045166 204.26181 2118.427979 206.101944 45023.105469 206.119583 10973.016602 206.13504 6238.083008 206.15361 3815.0896 206.190125 62726.339844 206.209824 1829.585693 END IONS BEGIN IONS TITLE=CCMSLIB00016345942 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-4(2)6(8(12)13)10-7(5(3)11)9(14)15/h4-7,10-11H,1-3H3,(H,12,13)(H,14,15) INCHIAUX=SVAZNYHJCOISAM-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345942 SCANS=2915 50.608471 3332.964844 55.055389 13756.773438 56.050301 26241.90625 56.69669 3473.545166 59.050072 3687.479248 68.050522 4851.192871 68.961037 3711.230713 70.06601 9068.213867 71.07386 11965.21875 72.081642 19446.990234 73.065559 27811.537109 74.024399 34775.519531 74.060806 48667.785156 82.065659 9236.706055 84.045326 6317.628418 84.081543 7774.333008 92.550568 5227.737305 93.070412 7292.623047 95.086327 7573.117676 96.045021 5038.563965 96.081367 14781.44043 101.060127 15348.152344 102.048363 10300.011719 102.055367 385746.375 108.080994 6312.91748 110.096748 125708.414062 112.076042 32175.570312 112.112137 41921.601562 114.055382 8280.621094 120.003403 18336.296875 128.107101 900428.125 130.086288 484381.8125 133.031952 5644.447266 133.084061 4546.190918 138.091339 29301.517578 138.590851 4959.382324 140.07074 12505.858398 140.106628 5570.176758 146.117233 28121.958984 156.08847 6497.958984 156.101868 419073.65625 158.081238 14531.050781 158.117798 4503.144043 174.054245 7763.097656 174.080917 40105.832031 174.087433 26255.525391 174.112427 5194912.0 174.137527 29001.789062 174.143768 38025.386719 174.152557 11684.033203 176.091858 5879.774414 184.096603 47727.125 202.087921 10653.380859 202.107224 342445.25 202.126694 10320.134766 220.057297 52294.761719 220.117676 1143838.5 220.205292 73703.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345943 PEPMASS=242.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-4(2)6(8(12)13)10-7(5(3)11)9(14)15/h4-7,10-11H,1-3H3,(H,12,13)(H,14,15) INCHIAUX=SVAZNYHJCOISAM-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345943 SCANS=2916 59.30407 1460.894653 59.454941 1532.083252 65.238792 1644.410156 70.065643 7612.491699 77.816887 1701.892456 85.101601 1955.418701 111.044083 2559.52417 116.070839 21554.773438 136.111832 2405.697998 177.979752 2436.398926 196.094467 4031.381348 196.205444 6606.098633 198.07312 6269.501465 224.089661 4586.831055 234.052185 2071.22876 242.037094 37288.453125 242.099335 63711.078125 242.153503 6015.160156 242.18631 4380.158203 242.210876 71546.867188 242.248428 5064.020508 242.283829 60361.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016345944 PEPMASS=327.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-9(2)14(16(21)22)18-13(15(19)20)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17-18H,7H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=IDVVJGWRXMCEGI-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345944 SCANS=2917 51.24279 1999.568237 57.34436 1752.515015 58.81163 1913.108398 66.778297 1893.581909 73.01358 2204.955566 86.993202 2306.021973 92.55011 8776.723633 96.006012 4210.529785 108.078461 2548.761719 116.515747 2447.498291 120.147003 2387.951904 134.057693 4977.009277 140.067886 7931.456055 152.067978 19974.167969 159.050064 15566.55957 160.054169 20257.041016 161.018311 14671.22168 182.05751 69407.4375 187.062195 7010.050781 188.06575 7721.163574 196.057922 100403.789062 210.036224 1431.869385 210.052353 81150.367188 219.082199 5744.039551 220.086105 13595.855469 227.079041 33983.476562 229.085403 5477.355957 230.087387 13143.081055 231.099304 2309.155273 232.10144 11013.769531 237.136246 12581.208984 259.054688 18751.320312 259.139221 8086.73584 281.125641 37050.054688 327.13092 493532.9375 347.959442 2373.010742 END IONS BEGIN IONS TITLE=CCMSLIB00016345945 PEPMASS=282.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-8(2)12(14(19)20)15-11(13(17)18)7-9-3-5-10(16)6-4-9/h3-6,8,11-12,15-16H,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=KWUZFYJDWRZKMS-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345945 SCANS=2918 51.496449 1672.370728 54.656502 1656.96521 58.488232 1660.012573 59.373829 1519.072388 62.55545 1695.032959 72.081413 9933.510742 92.548477 2623.71875 92.553642 5285.248047 110.071373 3481.869141 118.086449 2530.21167 119.049294 8007.95752 123.044121 19807.089844 135.067886 9003.158203 136.076004 3663.600098 147.043777 8682.557617 147.359024 2158.634033 156.076279 2267.566895 165.054398 35723.789062 178.008331 4230.471191 190.122482 57137.558594 214.006317 18595.429688 219.083893 3590.810547 224.27449 2236.842041 232.478561 1939.388672 236.127823 184642.109375 236.211288 3616.229248 276.472931 1983.974731 282.13327 31850.294922 282.217773 8277.910156 282.314972 4912.822754 END IONS BEGIN IONS TITLE=CCMSLIB00016345946 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-5(2)7(9(12)13)11-8(6(3)4)10(14)15/h5-8,11H,1-4H3,(H,12,13)(H,14,15) INCHIAUX=XMLFIOJWWQQWAH-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345946 SCANS=2919 52.111839 2134.955566 52.505199 1701.164917 54.533661 1848.725952 55.055401 9104.086914 56.348881 1941.499268 68.489441 2383.194092 69.583763 2306.47168 72.081467 55818.351562 90.976982 6980.492676 92.550301 17705.677734 109.101357 6197.702637 126.127747 677245.125 133.02359 3155.874268 144.084412 20241.689453 144.138138 56267.5 159.120102 2662.773682 172.079361 47324.417969 172.102158 17706.865234 172.108322 14268.880859 172.132965 2621695.25 172.157242 14879.087891 172.163635 17519.125 172.172607 7675.165527 177.049194 11316.147461 190.089767 7952.628906 202.701248 2522.056152 218.082932 5675.921387 218.138397 694560.875 218.183014 2676.450195 218.192871 2755.654785 218.210281 4617.311523 END IONS BEGIN IONS TITLE=CCMSLIB00016345947 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-5(2)7(9(12)13)11-8(6(3)4)10(14)15/h5-8,11H,1-4H3,(H,12,13)(H,14,15) INCHIAUX=XMLFIOJWWQQWAH-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345947 SCANS=2920 67.545807 1562.475098 68.121643 1701.057617 71.982841 38346.121094 72.979683 4496.71875 72.986168 12174.144531 80.655693 1714.885498 85.019043 3172.768311 86.015472 48566.757812 87.012413 6693.285645 87.018723 15764.338867 90.977188 10393.359375 91.980522 2265.962158 92.55246 3495.908203 120.987503 5196.663574 126.127853 3337.069336 133.023666 19992.503906 144.084061 7226.623047 169.415009 1717.060669 172.078857 15405.974609 172.133133 15917.492188 177.01297 4997.760254 177.049896 2428.281738 179.028976 76635.6875 189.030975 7184.788574 190.089798 2521.252197 218.085083 3124.095703 218.107239 4858.944824 218.138702 2692.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016345948 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-5(2)7(9(12)13)11-8(6(3)4)10(14)15/h5-8,11H,1-4H3,(H,12,13)(H,14,15) INCHIAUX=XMLFIOJWWQQWAH-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch1_P1_F2.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345948 SCANS=2921 65.709084 1808.023682 72.08149 11180.260742 80.17836 1842.199707 81.997643 1935.359741 89.04229 2199.943604 92.552933 3708.994141 93.577164 1784.584106 104.092827 1970.364502 108.185829 1748.255737 117.069778 1869.927246 126.127823 132363.5 127.057449 4608.586426 137.09552 2017.27063 144.084152 39100.308594 144.137939 9044.188477 150.013138 5510.474121 172.07901 75142.789062 172.133057 540067.0625 172.164185 4620.725586 173.599594 2009.896729 175.118988 4973.880859 177.024719 4757.549316 177.060867 27008.294922 190.089554 12162.145508 195.66185 1973.05481 200.118607 4996.447754 211.709 2101.464844 218.084534 8084.508301 218.138672 129225.453125 218.172882 2980.037354 218.191498 5166.757324 218.211456 6329.420898 END IONS BEGIN IONS TITLE=CCMSLIB00016345949 PEPMASS=232.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccccc1O INCHI=InChI=1S/C9H14NO4P/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H2,12,13,14) INCHIAUX=YTZAGRHUIINPDY-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345949 SCANS=2922 54.242802 3305.842285 56.876549 3434.659912 61.69458 3145.299561 62.952621 3482.97168 73.54541 3606.292725 74.886047 3127.605469 78.045708 3426.029541 80.653893 4648.217773 83.060944 17324.402344 83.717796 3232.822754 84.554092 3706.829102 88.053322 3263.932861 92.550987 6938.661621 95.060928 22654.972656 107.049431 210278.515625 107.056824 7196.189453 109.005119 36102.667969 110.071632 15267.22168 112.08683 6662.244629 126.031517 1214279.875 126.051262 13747.949219 126.1026 270332.625 133.200439 3588.50415 137.082153 5903.539062 147.946228 3836.14209 150.055115 6737.13916 174.090988 22846.927734 175.098206 9697.683594 204.125137 5952.274414 232.073029 64007.128906 232.108337 40167.125 232.139694 113140.71875 232.175812 3848.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016345950 PEPMASS=232.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccccc1O INCHI=InChI=1S/C9H14NO4P/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H2,12,13,14) INCHIAUX=YTZAGRHUIINPDY-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345950 SCANS=2923 51.90831 3413.014893 55.060341 2906.818115 63.666698 3632.47168 69.741173 3387.554199 71.670357 3436.791748 83.060913 11587.49707 91.654709 4411.213867 92.550308 8102.351562 93.289597 3609.518066 95.060997 5761.024902 96.188019 3987.059326 107.049438 44919.109375 109.005089 9809.585938 110.071678 3907.845215 126.031517 271217.96875 126.102623 195755.765625 138.10228 4191.719727 138.48497 3676.807617 169.994995 9037.691406 174.091446 17304.089844 175.097839 12003.102539 187.711792 4051.356201 221.979507 3883.733154 232.07312 20056.529297 232.108948 25577.365234 232.142609 27299.134766 END IONS BEGIN IONS TITLE=CCMSLIB00016345951 PEPMASS=254.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccccc1O INCHI=InChI=1S/C9H14NO4P/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H2,12,13,14) INCHIAUX=YTZAGRHUIINPDY-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345951 SCANS=2924 65.632561 4209.200195 82.767487 3718.0625 92.548309 10339.099609 92.554398 14096.518555 101.971611 4903.046387 102.091553 4271.882324 107.049332 23901.605469 117.070183 30696.128906 119.601051 4521.579102 129.030975 5356.10791 130.002853 84889.21875 130.086578 11646.481445 147.989105 8622.993164 148.01326 1506827.0 148.032959 24337.896484 148.084351 84926.117188 148.096664 215661.28125 166.023956 17352.019531 185.996307 29616.615234 189.040161 6099.532227 192.064789 4713.128906 213.099335 3964.052246 253.910568 4040.231201 254.055023 36847.503906 254.079178 8695.703125 254.139557 34038.199219 254.172913 45820.835938 254.193192 13580.304688 254.284622 7112.954102 END IONS BEGIN IONS TITLE=CCMSLIB00016345952 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccccc1O)c1ccccc1 INCHI=InChI=1S/C15H15NO3/c17-13-9-5-4-8-12(13)10-16-14(15(18)19)11-6-2-1-3-7-11/h1-9,14,16-17H,10H2,(H,18,19) INCHIAUX=XKPXZFJFFRKVNB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345952 SCANS=2925 52.673141 862136.0 79.054916 5199812.5 92.548393 2192285.0 92.553841 2804839.5 93.38192 894843.625 94.037361 912946.75 95.001419 1068672.25 95.049667 2467545.0 101.309067 992463.6875 106.065514 27516454.0 107.049454 184983824.0 135.043991 259949632.0 135.065643 1693222.875 152.07048 395925024.0 152.09552 1990749.875 258.112152 23041800.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345953 PEPMASS=333.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccccc1O INCHI=InChI=1S/C16H16N2O6/c19-14-4-2-1-3-11(14)9-17-12(16(21)22)7-10-5-6-15(20)13(8-10)18(23)24/h1-6,8,12,17,19-20H,7,9H2,(H,21,22)/t12-/m0/s1 INCHIAUX=JFGHXVCDCDJKMT-LBPRGKRZSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345953 SCANS=2926 51.024071 50765.742188 51.32114 49277.140625 56.433498 50670.011719 56.60548 56869.101562 56.765911 88780.273438 59.35807 45785.664062 62.57058 45302.359375 72.904129 58162.507812 75.71328 64111.210938 77.039146 135836.796875 79.054733 440944.875 79.057869 42488.574219 82.737823 55279.042969 92.551987 64090.347656 92.651917 53388.132812 95.049599 216870.046875 104.837547 56072.871094 105.044884 62793.421875 106.042038 61142.96875 107.03009 112269.742188 107.049492 36168712.0 107.064651 239706.875 114.297371 55755.058594 117.045013 166885.609375 120.057243 69820.617188 126.822906 53215.445312 127.108932 77727.367188 135.055191 71683.273438 136.039383 126444.765625 148.03894 110464.75 160.80484 57914.890625 164.034073 495887.6875 168.028961 1328509.375 181.028046 173106.671875 181.060623 31845846.0 192.029221 60847.675781 192.080902 60635.679688 210.039505 3638492.75 210.059723 112841.382812 227.06601 32602096.0 227.101746 106481.375 227.112885 268259.78125 333.107849 957833.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345954 PEPMASS=297.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccccc3O)c2c1 INCHI=InChI=1S/C18H20N2O2/c1-22-15-6-7-17-16(10-15)13(12-20-17)8-9-19-11-14-4-2-3-5-18(14)21/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=NRIZFLCDOCBOGZ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345954 SCANS=2927 55.741051 120519.1875 61.935619 109355.476562 65.759323 104703.929688 73.088219 101274.304688 92.548447 145839.640625 92.553627 305467.09375 105.070267 218729.390625 107.049461 12532422.0 107.055557 175500.125 107.060081 194455.03125 110.951439 118912.601562 121.416946 116034.25 122.096138 202715.421875 128.322083 123475.726562 131.073013 196543.1875 133.064301 158606.8125 136.075638 9996112.0 143.072784 256527.46875 148.075531 579560.5 159.067642 1521470.125 159.079895 198112.484375 160.075684 270609.40625 162.091141 4071306.75 162.101562 99222.015625 168.166946 123214.375 173.083908 178217.859375 174.059464 564730.75 174.091217 75234104.0 174.122086 437160.59375 186.091263 469130.65625 189.103378 132812.15625 191.117722 2779320.75 203.118622 197096.96875 214.084579 142543.65625 280.133087 4126220.25 297.159485 7394379.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345955 PEPMASS=297.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccccc3O)c2c1 INCHI=InChI=1S/C18H20N2O2/c1-22-15-6-7-17-16(10-15)13(12-20-17)8-9-19-11-14-4-2-3-5-18(14)21/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=NRIZFLCDOCBOGZ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345955 SCANS=2928 56.78624 94385.03125 67.788437 90827.84375 71.898003 127778.492188 79.055107 114893.023438 92.549637 260135.375 92.555023 192035.484375 107.049461 12679356.0 107.055489 210646.53125 113.294907 125788.570312 126.113197 104969.0 133.064713 133697.171875 136.075607 9843653.0 143.07251 286586.71875 144.080688 157243.34375 148.075241 409303.3125 159.067749 1187551.125 160.075638 147291.421875 162.091202 3926024.75 171.2509 101440.71875 172.319061 117637.132812 174.059586 484692.46875 174.066895 300969.15625 174.091232 72557744.0 174.122574 448397.90625 182.679581 106272.179688 186.091812 410777.40625 186.909836 106300.695312 191.117783 2613313.25 203.116806 154637.453125 280.132843 3925983.0 297.159424 8234058.5 309.206177 112462.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016345956 PEPMASS=237.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1ccccc1O INCHI=InChI=1S/C12H20N4O/c13-7-3-4-8-15-12(14)16-9-10-5-1-2-6-11(10)17/h1-2,5-6,17H,3-4,7-9,13H2,(H3,14,15,16) INCHIAUX=QJCLSTQSPNHFQU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345956 SCANS=2929 55.99226 15565.902344 56.891319 15927.829102 60.053509 31577.867188 60.056469 568184.375 61.75948 18140.472656 63.49646 18476.183594 72.0774 38681.769531 72.081497 1241760.875 72.085007 17444.8125 72.085701 29720.960938 82.458023 18521.123047 85.105583 18565.171875 85.815109 18993.027344 92.552521 29110.179688 97.076286 94510.375 101.985313 21017.78125 107.049461 407940.90625 114.102837 2572365.0 131.0858 32097.644531 131.097 29061.785156 131.102951 61732.289062 131.108688 138901.46875 131.112854 115020.03125 131.12915 20630010.0 131.145584 119534.210938 131.149612 166800.5 131.155457 40169.46875 156.667984 19879.001953 178.122513 305564.65625 196.015991 38152.191406 196.034424 1214444.625 237.170837 206425.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345957 PEPMASS=237.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1ccccc1O INCHI=InChI=1S/C12H20N4O/c13-12(14)16-8-4-3-7-15-9-10-5-1-2-6-11(10)17/h1-2,5-6,15,17H,3-4,7-9H2,(H4,13,14,16) INCHIAUX=QAUGUBXIHIZKAG-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345957 SCANS=2930 55.99226 15565.902344 56.891319 15927.829102 60.053509 31577.867188 60.056469 568184.375 61.75948 18140.472656 63.49646 18476.183594 72.0774 38681.769531 72.081497 1241760.875 72.085007 17444.8125 72.085701 29720.960938 82.458023 18521.123047 85.105583 18565.171875 85.815109 18993.027344 92.552521 29110.179688 97.076286 94510.375 101.985313 21017.78125 107.049461 407940.90625 114.102837 2572365.0 131.0858 32097.644531 131.097 29061.785156 131.102951 61732.289062 131.108688 138901.46875 131.112854 115020.03125 131.12915 20630010.0 131.145584 119534.210938 131.149612 166800.5 131.155457 40169.46875 156.667984 19879.001953 178.122513 305564.65625 196.015991 38152.191406 196.034424 1214444.625 237.170837 206425.375 END IONS BEGIN IONS TITLE=CCMSLIB00016345958 PEPMASS=283.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H18N4O4/c13-12(14)16-20-6-5-9(11(18)19)15-7-8-3-1-2-4-10(8)17/h1-4,9,15,17H,5-7H2,(H,18,19)(H4,13,14,16)/t9-/m0/s1 INCHIAUX=BPPOWGQCIHQKIQ-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345958 SCANS=2931 55.928749 77491.96875 56.050228 150234.828125 56.558849 73148.710938 58.04071 120111.828125 64.169991 87603.890625 72.045082 832720.1875 74.024406 147325.59375 74.060677 92507.992188 74.396881 87310.390625 76.051193 4674696.5 76.05555 191390.125 79.064789 87477.46875 80.932747 86122.664062 92.551399 170713.578125 102.055527 484505.09375 107.049423 4428636.5 107.570259 93572.25 114.066544 273915.84375 116.082047 222455.75 118.050018 5262590.5 118.05851 210301.8125 120.065224 546686.875 131.092728 910584.25 132.076538 101874.414062 135.076233 270537.65625 159.087494 1829940.125 160.071472 19337518.0 162.091019 1642071.25 177.066055 392356.34375 177.098007 53233144.0 177.122452 227972.78125 177.130112 438107.46875 184.592682 102778.164062 208.097046 244355.765625 283.139435 4402293.0 283.17099 198726.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016345959 PEPMASS=305.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H18N4O4/c13-12(14)16-20-6-5-9(11(18)19)15-7-8-3-1-2-4-10(8)17/h1-4,9,15,17H,5-7H2,(H,18,19)(H4,13,14,16)/t9-/m0/s1 INCHIAUX=BPPOWGQCIHQKIQ-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345959 SCANS=2932 51.647171 23628.001953 56.274231 24617.089844 66.146843 23189.832031 86.846031 27256.896484 90.976646 44737.832031 92.55201 136255.359375 97.138191 31490.529297 98.032951 341995.03125 110.021477 65520.425781 111.029953 33599.746094 124.037148 291051.28125 129.030914 72647.101562 134.032303 161841.140625 135.36496 29363.609375 139.04776 413858.625 140.031708 829416.4375 152.042801 250787.4375 181.052063 32868.078125 181.05632 21087.503906 181.069305 1575306.625 182.053497 3108210.75 196.034424 152918.703125 199.041473 111350.382812 199.079971 19962196.0 283.36673 32512.884766 305.121429 1342453.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345960 PEPMASS=283.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccccc1O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H18N4O4/c13-9(11(18)19)5-6-20-16-12(14)15-7-8-3-1-2-4-10(8)17/h1-4,9,17H,5-7,13H2,(H,18,19)(H3,14,15,16)/t9-/m0/s1 INCHIAUX=GWCAZULWOMBWCM-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345960 SCANS=2933 55.928749 77491.96875 56.050228 150234.828125 56.558849 73148.710938 58.04071 120111.828125 64.169991 87603.890625 72.045082 832720.1875 74.024406 147325.59375 74.060677 92507.992188 74.396881 87310.390625 76.051193 4674696.5 76.05555 191390.125 79.064789 87477.46875 80.932747 86122.664062 92.551399 170713.578125 102.055527 484505.09375 107.049423 4428636.5 107.570259 93572.25 114.066544 273915.84375 116.082047 222455.75 118.050018 5262590.5 118.05851 210301.8125 120.065224 546686.875 131.092728 910584.25 132.076538 101874.414062 135.076233 270537.65625 159.087494 1829940.125 160.071472 19337518.0 162.091019 1642071.25 177.066055 392356.34375 177.098007 53233144.0 177.122452 227972.78125 177.130112 438107.46875 184.592682 102778.164062 208.097046 244355.765625 283.139435 4402293.0 283.17099 198726.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016345961 PEPMASS=305.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccccc1O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H18N4O4/c13-9(11(18)19)5-6-20-16-12(14)15-7-8-3-1-2-4-10(8)17/h1-4,9,17H,5-7,13H2,(H,18,19)(H3,14,15,16)/t9-/m0/s1 INCHIAUX=GWCAZULWOMBWCM-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345961 SCANS=2934 51.647171 23628.001953 56.274231 24617.089844 66.146843 23189.832031 86.846031 27256.896484 90.976646 44737.832031 92.55201 136255.359375 97.138191 31490.529297 98.032951 341995.03125 110.021477 65520.425781 111.029953 33599.746094 124.037148 291051.28125 129.030914 72647.101562 134.032303 161841.140625 135.36496 29363.609375 139.04776 413858.625 140.031708 829416.4375 152.042801 250787.4375 181.052063 32868.078125 181.05632 21087.503906 181.069305 1575306.625 182.053497 3108210.75 196.034424 152918.703125 199.041473 111350.382812 199.079971 19962196.0 283.36673 32512.884766 305.121429 1342453.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345962 PEPMASS=260.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccccc2O)cc1O INCHI=InChI=1S/C15H17NO3/c17-13-4-2-1-3-12(13)10-16-8-7-11-5-6-14(18)15(19)9-11/h1-6,9,16-19H,7-8,10H2 INCHIAUX=XWJBLTHFOZOTKF-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345962 SCANS=2935 50.421421 1087409.25 55.82304 1023214.125 58.946659 1119522.75 75.649696 1093843.25 77.039368 1190533.0 79.054901 3614203.25 91.054909 3101210.0 92.548737 4866781.0 92.555313 3031968.75 93.736412 1238347.875 95.049477 2055621.875 96.242126 1557288.125 107.049454 300660448.0 119.049232 6243663.5 124.075546 1356110.875 133.064468 2176671.0 137.059616 388190560.0 137.081161 1837375.5 149.059769 2895362.75 152.070679 1588550.625 154.086121 270719712.0 166.086136 1722704.25 226.596451 1519064.5 243.100952 14622007.0 260.127808 163712240.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345963 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccccc1O INCHI=InChI=1S/C11H15NO3/c13-10-5-2-1-4-9(10)8-12-7-3-6-11(14)15/h1-2,4-5,12-13H,3,6-8H2,(H,14,15) INCHIAUX=JUFLWPXDUFFPCJ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345963 SCANS=2936 56.260441 305376.15625 61.706581 339305.4375 69.034126 507675.21875 69.89373 261419.90625 75.072632 311585.0 79.055038 575645.625 81.300987 314243.15625 81.596329 289856.03125 83.060997 2438406.75 86.060623 6059545.0 87.044617 12978874.0 87.74395 274666.03125 92.551376 790880.6875 95.04937 440428.34375 95.060928 1002009.625 104.070992 91976760.0 104.085426 549823.1875 107.049477 97649688.0 107.064423 721003.5 122.884491 317972.71875 126.762848 332055.28125 210.112274 34004256.0 210.196259 11527273.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345964 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccccc1O INCHI=InChI=1S/C11H15NO3/c13-10-5-2-1-4-9(10)8-12-7-3-6-11(14)15/h1-2,4-5,12-13H,3,6-8H2,(H,14,15) INCHIAUX=JUFLWPXDUFFPCJ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345964 SCANS=2937 72.972717 27566.464844 83.060928 197329.21875 86.0606 364154.65625 87.044617 788693.625 87.616158 25530.947266 92.552856 92940.203125 95.060806 59251.710938 104.070953 6494469.5 104.085426 43836.910156 104.883774 26362.369141 107.049438 6597964.0 108.543892 28838.242188 128.143372 83846.179688 150.965775 30498.892578 153.607803 27475.21875 210.112259 2532958.25 210.1772 52419.625 210.196198 876504.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016345965 PEPMASS=218.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1c[nH]cn1 INCHI=InChI=1S/C12H15N3O/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11/h1-4,8-9,13,16H,5-7H2,(H,14,15) INCHIAUX=OWMCODAXNFNLCU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345965 SCANS=2938 83.060867 7464149.0 87.86158 1475066.5 92.549103 4250928.0 92.555183 3410245.25 95.060829 68901008.0 102.009949 1479653.5 107.049469 115112744.0 112.087196 718839808.0 112.10305 4831025.5 117.072289 1380471.125 124.087112 5878591.0 132.346634 1514474.75 145.946243 1588541.75 164.62912 1684041.0 167.799026 1845528.875 167.814148 1716765.25 218.128601 90745536.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345966 PEPMASS=218.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1c[nH]cn1 INCHI=InChI=1S/C12H15N3O/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11/h1-4,8-9,13,16H,5-7H2,(H,14,15) INCHIAUX=OWMCODAXNFNLCU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345966 SCANS=2939 53.393108 51655.019531 68.038033 52219.429688 68.050087 62803.796875 75.190987 48661.910156 75.596733 50323.160156 77.039337 85956.054688 79.054787 155800.9375 81.045723 67838.53125 82.052872 106563.5 83.060989 935839.3125 84.434837 44558.511719 88.198318 52459.410156 92.551712 105870.445312 95.060837 9553022.0 107.049469 16783540.0 107.064468 84958.21875 110.536903 57097.121094 112.057388 89473.164062 112.061638 162269.28125 112.070847 672409.375 112.074661 597729.375 112.087196 110887192.0 112.100067 538258.8125 112.103447 704276.6875 112.108231 262888.09375 112.11779 80842.882812 112.1213 115855.21875 124.087173 1112048.0 132.080414 111623.585938 136.076187 140887.859375 160.075546 13706512.0 170.674057 55567.992188 177.101944 412747.0 218.128601 14494738.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345967 PEPMASS=240.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1c[nH]cn1 INCHI=InChI=1S/C12H15N3O/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11/h1-4,8-9,13,16H,5-7H2,(H,14,15) INCHIAUX=OWMCODAXNFNLCU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345967 SCANS=2940 56.05035 21003.865234 62.864849 10925.925781 80.493988 11122.360352 86.773758 10602.646484 90.037521 12333.504883 92.550621 20558.546875 102.055267 36095.53125 105.07029 14029.245117 107.049469 190208.34375 122.06031 28791.039062 128.195099 9799.5625 129.031403 74306.59375 134.028625 57867.5625 134.068863 6580288.0 134.090286 40685.152344 134.096329 79421.90625 134.113419 12451.561523 152.080017 13507.180664 153.037613 31230.652344 160.075607 49401.5 194.063278 62369.175781 199.084137 31760.689453 240.068817 456256.0 240.107727 98690.960938 240.133728 19287.416016 END IONS BEGIN IONS TITLE=CCMSLIB00016345968 PEPMASS=240.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1c[nH]cn1 INCHI=InChI=1S/C12H15N3O/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11/h1-4,8-9,13,16H,5-7H2,(H,14,15) INCHIAUX=OWMCODAXNFNLCU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345968 SCANS=2941 58.39587 6332.275879 71.394333 6434.554199 91.054947 15595.227539 92.54834 15076.795898 92.553627 20690.316406 102.055077 10218.348633 105.070168 28760.466797 106.770683 6843.946777 107.049309 17866.322266 114.102943 9494.735352 129.031311 63211.847656 131.12886 42590.453125 132.133224 55729.777344 133.128586 11985.847656 134.047607 30313.384766 134.052521 18636.037109 134.068802 4838241.5 134.09053 28313.423828 134.095718 91009.820312 148.282974 8219.15918 162.045456 7673.686035 176.034927 25368.003906 177.037888 56435.019531 178.031372 11649.243164 185.329819 9017.043945 198.017151 64188.226562 199.019836 135377.421875 240.069504 25074.0 240.110504 78101.0625 240.14119 28518.5625 240.175339 48323.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016345969 PEPMASS=304.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccccc1O INCHI=InChI=1S/C16H17NO5/c18-13-4-2-1-3-11(13)9-17-12(16(21)22)7-10-5-6-14(19)15(20)8-10/h1-6,8,12,17-20H,7,9H2,(H,21,22) INCHIAUX=FUCOROLGKSQPIW-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345969 SCANS=2942 59.61441 37500.058594 75.716179 44963.109375 79.055023 73419.0625 79.417252 45225.914062 81.91732 42508.617188 90.977211 63630.832031 92.552643 194749.96875 95.049881 50166.316406 107.049477 5970790.5 107.72731 49399.449219 111.044243 51385.347656 135.044083 1139340.375 139.038864 2145809.25 139.050003 76962.765625 152.070541 9906034.0 162.547028 52156.230469 163.03891 603332.875 164.071075 51345.21875 172.979919 72397.8125 173.197647 51612.46875 176.366409 48488.242188 181.049377 9185751.0 193.048676 65626.632812 198.037842 163458.5 198.04718 112982.59375 198.075958 21975882.0 198.11377 142106.84375 258.11319 65884.96875 271.654572 46859.941406 304.091278 39834.265625 304.117523 1534421.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345970 PEPMASS=326.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccccc1O INCHI=InChI=1S/C16H17NO5/c18-13-4-2-1-3-11(13)9-17-12(16(21)22)7-10-5-6-14(19)15(20)8-10/h1-6,8,12,17-20H,7,9H2,(H,21,22) INCHIAUX=FUCOROLGKSQPIW-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345970 SCANS=2943 50.243069 16102.150391 50.919121 13687.522461 51.901321 17853.101562 56.130859 16097.84375 60.8773 18716.992188 71.982933 30071.230469 86.015327 65261.511719 90.977097 87360.0625 92.549553 54913.515625 92.555489 48917.929688 128.669693 21359.861328 129.031128 442646.03125 158.963837 64053.941406 203.031708 58919.894531 207.956451 64005.917969 220.013916 59551.050781 220.057831 9221657.0 220.102951 67225.21875 221.9897 69388.65625 238.068375 55733.035156 255.006256 25549.792969 261.083588 28386.845703 286.684204 22275.208984 296.166351 20457.308594 326.099091 552208.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016345971 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H19NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17) INCHIAUX=CKOZCUWWRVLXLB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345971 SCANS=2944 52.232422 124980.3125 59.092091 149888.390625 76.738274 138704.625 79.054977 300645.375 86.097 19820664.0 92.551964 524101.15625 107.049461 32207350.0 132.080872 545000.1875 132.101883 62510640.0 132.12236 394764.3125 134.02655 209979.28125 202.564499 143458.640625 225.041565 169600.25 238.143921 4939591.0 238.227753 664740.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345972 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H19NO3/c1-9(2)7-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h3-6,9,11,14-15H,7-8H2,1-2H3,(H,16,17) INCHIAUX=CKOZCUWWRVLXLB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345972 SCANS=2945 51.609871 7372.958984 56.05027 17094.164062 59.73893 6452.02002 64.655518 7807.351074 65.427254 7309.210938 73.011337 22242.121094 79.054878 22169.650391 83.060783 14576.977539 86.097008 1044203.625 86.101219 12151.123047 86.507553 7350.013672 88.022087 583554.375 88.026398 9889.164062 90.037743 96227.890625 91.054672 25389.394531 92.550758 26086.699219 92.556099 9703.15918 95.049332 9977.904297 95.230782 7727.625488 101.029732 56774.722656 102.055008 15594.794922 105.070152 47250.75 107.049454 1845486.875 117.07003 17348.644531 118.032013 7470.09668 119.073174 130128.742188 120.080711 60555.816406 121.064796 20518.521484 129.070175 16238.696289 130.06485 19224.126953 131.129028 13052.842773 132.080826 52432.167969 132.101883 3538503.5 132.122314 27542.962891 132.1297 9363.982422 134.026962 1967730.25 141.070023 63840.953125 142.078217 11588.78418 146.095963 27344.601562 149.030991 14334.881836 149.041687 101512.9375 149.926239 9828.207031 151.057465 194944.515625 157.796005 8394.094727 158.096039 43394.585938 175.057449 297245.4375 175.073135 12183.032227 179.4104 7781.656738 192.083923 355475.8125 192.101578 10196.328125 210.095154 10545.869141 220.079208 52724.75 221.063919 16827.158203 238.08934 1509029.375 238.142471 282282.34375 238.226959 85343.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016345973 PEPMASS=246.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccccc1O INCHI=InChI=1S/C10H15NO4S/c1-11(6-7-16(13,14)15)8-9-4-2-3-5-10(9)12/h2-5,12H,6-8H2,1H3,(H,13,14,15) INCHIAUX=NMGHXSMWWUUFAB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345973 SCANS=2946 50.15966 31381.865234 62.177189 34435.371094 74.614014 47360.5625 83.060944 56808.144531 92.552948 116905.460938 107.049469 2887251.0 140.037506 11769489.0 140.118195 587220.6875 195.071198 46715.195312 246.079407 1426730.875 246.160294 78152.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016345974 PEPMASS=268.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccccc1O INCHI=InChI=1S/C10H15NO4S/c1-11(6-7-16(13,14)15)8-9-4-2-3-5-10(9)12/h2-5,12H,6-8H2,1H3,(H,13,14,15) INCHIAUX=NMGHXSMWWUUFAB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345974 SCANS=2947 59.882999 45150.097656 62.613708 46665.785156 63.930119 39894.3125 68.388206 54413.480469 72.274269 44544.265625 90.97728 103577.21875 92.552597 66426.382812 107.04953 330873.4375 122.871712 63919.859375 145.084442 58226.480469 158.964264 62539.835938 162.019409 13689915.0 180.029312 71611.25 205.128204 56390.511719 213.194656 54473.316406 268.032806 35842.28125 268.061035 2221536.5 268.083069 48726.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016345975 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-8(19-9(2)15)12(13(17)18)14-7-10-5-3-4-6-11(10)16/h3-6,8,12,14,16H,7H2,1-2H3,(H,17,18)/t8-,12+/m1/s1 INCHIAUX=BCEAMCMTIZPBLQ-PELKAZGASA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345975 SCANS=2948 53.02393 288689.71875 56.05035 4077613.5 71.119781 353419.0625 74.060944 2595060.5 79.054932 884891.625 82.715218 444305.59375 84.045082 1114607.625 92.551239 3017829.25 92.836967 418597.6875 98.060883 779074.8125 102.055359 83490128.0 107.049469 74576320.0 116.070839 2926132.25 120.065697 16640849.0 128.680618 394116.1875 144.065491 32558174.0 145.050049 619573.1875 162.075943 107156584.0 181.061295 531036.1875 208.097458 600906.1875 268.117401 5678418.5 278.980927 418016.875 END IONS BEGIN IONS TITLE=CCMSLIB00016345976 PEPMASS=326.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-12-4-2-1-3-10(12)9-16-11(15(21)22)7-8-23-14(20)6-5-13(18)19/h1-4,11,16-17H,5-9H2,(H,18,19)(H,21,22)/t11-/m0/s1 INCHIAUX=SZLXMPBYWLXENP-NSHDSACASA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345976 SCANS=2949 51.19138 71460.320312 55.019749 129668.632812 56.050388 868579.3125 57.301392 73460.335938 74.024597 277329.3125 74.060722 2080155.0 79.054764 122499.984375 83.66024 91267.101562 84.044922 187195.34375 84.721008 87539.71875 85.029091 106955.265625 92.548073 118635.273438 92.553513 312484.15625 96.988419 91413.171875 101.023659 787262.8125 102.055359 17679838.0 103.144341 96987.632812 107.0495 10125803.0 119.034439 138376.3125 120.065697 7893589.0 126.055168 156981.4375 130.468719 88835.59375 132.152466 91951.3125 138.054916 168156.1875 146.20607 94150.351562 174.075897 472404.0 184.060394 1328091.875 202.070862 1832280.625 203.055283 186694.375 208.097015 128974.578125 220.024231 175540.21875 220.08136 45184640.0 237.694275 93628.351562 239.902832 91034.367188 326.122864 2928411.75 END IONS BEGIN IONS TITLE=CCMSLIB00016345977 PEPMASS=348.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-12-4-2-1-3-10(12)9-16-11(15(21)22)7-8-23-14(20)6-5-13(18)19/h1-4,11,16-17H,5-9H2,(H,18,19)(H,21,22)/t11-/m0/s1 INCHIAUX=SZLXMPBYWLXENP-NSHDSACASA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345977 SCANS=2950 50.778111 3574.05127 56.808449 3642.836426 67.578293 4479.283203 71.978882 5358.943359 71.982811 127463.296875 85.018997 4711.883301 86.010063 10286.978516 86.015427 285872.5 89.762489 5112.172363 90.977173 406726.1875 90.981911 4939.295898 91.812599 4354.805664 92.55101 7437.237793 95.230713 5064.360352 124.037117 14583.837891 129.03125 11130.364258 129.911179 4955.383789 141.015656 14533.703125 142.047363 18242.900391 154.002075 15104.217773 158.963943 179599.796875 158.977036 10165.125 176.065414 17150.810547 197.042068 111428.679688 206.043274 6081.025391 207.956665 173642.359375 208.96022 6813.45752 217.027344 5238.626953 221.989578 43106.761719 224.052673 208672.796875 225.036316 11927.667969 226.95079 8577.175781 242.063156 1678342.625 242.113693 11756.532227 348.104645 63861.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016345978 PEPMASS=228.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1ccccc1 INCHI=InChI=1S/C15H17NO/c17-15-9-5-4-8-14(15)12-16-11-10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2 INCHIAUX=YPHHNRQCFHGFFR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345978 SCANS=2951 50.2187 1172276.625 55.195202 1606369.5 55.198029 1408613.5 67.186447 1280166.625 68.620102 1308776.875 69.425034 1388715.0 77.039192 2502963.0 79.05471 4970181.0 88.50415 1443457.25 92.551483 3355005.25 95.049828 1498722.5 100.398376 1402388.375 105.070236 201104256.0 107.049461 418718336.0 122.096581 361772832.0 148.545761 1517786.125 228.114899 3564119.75 228.138107 136600256.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345979 PEPMASS=228.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1ccccc1 INCHI=InChI=1S/C15H17NO/c17-15-9-5-4-8-14(15)12-16-11-10-13-6-2-1-3-7-13/h1-9,16-17H,10-12H2 INCHIAUX=YPHHNRQCFHGFFR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345979 SCANS=2952 50.563629 107949.804688 53.954281 136512.09375 60.043732 130496.976562 74.924812 140608.640625 77.039223 244922.59375 79.054817 283126.71875 79.557442 156179.859375 85.921341 132287.1875 89.916641 139601.984375 92.552757 253286.375 105.070221 21830746.0 107.049454 47408468.0 107.064529 228716.765625 120.080811 247947.546875 122.096573 44149300.0 163.461884 152237.78125 199.788025 180538.515625 203.774689 177351.953125 211.112671 306644.875 228.138062 20013126.0 228.368805 173195.359375 242.563629 179808.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016345980 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCc3ccccc3O)c2c1 INCHI=InChI=1S/C17H18N2O2/c20-14-5-6-16-15(9-14)12(11-19-16)7-8-18-10-13-3-1-2-4-17(13)21/h1-6,9,11,18-21H,7-8,10H2 INCHIAUX=KQULZZOJXKORCD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345980 SCANS=2953 51.141109 160299.53125 92.547813 453192.0 92.553978 940522.625 107.049454 12934720.0 107.060112 252393.78125 117.057121 223504.71875 120.560539 213126.40625 121.840187 216395.921875 132.08075 409875.53125 133.064346 332992.375 134.059631 473985.71875 136.075653 9833724.0 144.983154 199284.109375 148.075775 1517539.75 151.764832 289785.46875 160.075546 72323912.0 172.075272 333376.375 177.102005 4333571.0 237.317596 288128.28125 266.117188 5785870.0 283.143555 11731199.0 298.916382 265035.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016345981 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCc3ccccc3O)c2c1 INCHI=InChI=1S/C17H18N2O2/c20-14-5-6-16-15(9-14)12(11-19-16)7-8-18-10-13-3-1-2-4-17(13)21/h1-6,9,11,18-21H,7-8,10H2 INCHIAUX=KQULZZOJXKORCD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:5389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345981 SCANS=2954 51.271519 3203.876465 53.46508 3220.632324 55.630989 3734.478027 56.026508 3316.880127 76.280083 3950.196289 78.920914 3527.418701 92.550217 8152.34375 92.555382 4944.857422 93.88295 3823.391113 99.601097 3942.693115 105.070038 9243.280273 107.043701 3449.794922 107.049408 122197.242188 116.235291 4628.404785 134.060089 4314.367676 136.075577 81726.304688 140.037338 26633.294922 146.059692 5414.005859 148.075104 9787.65625 160.075531 653754.8125 162.127045 26804.392578 172.075562 6127.143555 173.606644 3759.174072 177.102005 24368.082031 188.483658 4901.113281 214.990463 17929.431641 217.594589 5506.800293 238.127594 8327.914062 238.146774 376343.4375 266.117432 39976.261719 266.178223 97454.960938 283.114746 9386.220703 283.143585 81040.101562 283.175781 8815.491211 END IONS BEGIN IONS TITLE=CCMSLIB00016345982 PEPMASS=232.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCc1ccccc1O INCHI=InChI=1S/C9H13NO4S/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H,12,13,14) INCHIAUX=IFZWFHPLZJMSMU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345982 SCANS=2955 62.15868 3586.187744 67.261703 3485.797119 73.911667 3573.185547 74.65554 4531.083984 79.054764 11013.149414 79.182693 3893.809082 80.852257 4787.225098 83.06102 59815.789062 85.71154 4217.949707 90.413116 3903.78418 92.552994 24989.654297 95.049431 3938.300293 95.060944 25795.03125 107.03476 9805.042969 107.037773 8899.020508 107.049461 1779548.625 107.064423 10211.523438 108.011658 31273.058594 110.88578 4053.218262 112.087059 74228.625 112.388809 4210.076172 120.533119 4418.55127 121.064949 16879.101562 126.003113 6657.005371 126.022034 1476478.25 126.052521 9777.167969 126.102654 943382.3125 138.102829 9051.897461 147.975845 5109.17334 174.090988 11053.816406 232.063614 132876.578125 232.108871 8646.682617 232.143997 159439.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016345983 PEPMASS=254.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCc1ccccc1O INCHI=InChI=1S/C9H13NO4S/c11-9-4-2-1-3-8(9)7-10-5-6-15(12,13)14/h1-4,10-11H,5-7H2,(H,12,13,14) INCHIAUX=IFZWFHPLZJMSMU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345983 SCANS=2956 56.354351 8695.375 57.98135 11259.947266 58.906639 10982.298828 66.024582 9250.036133 70.954208 9731.436523 92.550713 64009.0 107.049461 325357.0625 107.239899 10468.967773 107.24826 10350.033203 113.519096 9981.623047 129.031128 50183.347656 130.050415 11910.614258 130.977203 24351.958984 147.893829 10402.479492 147.979233 43680.484375 147.984253 23643.199219 148.003769 5571275.0 148.038849 68029.015625 148.057861 11504.575195 148.084534 118522.5 148.096283 21113.775391 160.004105 14815.091797 165.575806 13187.658203 166.014877 54299.066406 203.640549 10584.476562 205.333145 11889.362305 254.045441 561388.0 254.076035 14629.435547 254.082352 11831.922852 END IONS BEGIN IONS TITLE=CCMSLIB00016345984 PEPMASS=267.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H18N2O/c20-17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16/h1-8,12,18-20H,9-11H2 INCHIAUX=NUCDWASRCGAPHW-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345984 SCANS=2957 54.124321 32425.863281 79.954323 44457.777344 82.655617 37864.355469 92.549751 123359.476562 107.049477 8271545.0 117.069649 71112.84375 118.065193 138643.96875 124.075958 112413.492188 132.08078 401884.46875 136.075653 7655624.0 144.057312 227630.6875 144.062073 187139.09375 144.08075 28493686.0 144.099747 113625.398438 144.104355 192546.0625 156.080887 170580.6875 161.107178 2194773.25 181.046555 36872.515625 228.36174 49324.242188 233.774689 42816.476562 238.122391 52192.449219 245.420441 41117.867188 250.095856 67638.984375 250.122375 2526261.25 267.148926 6525626.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345985 PEPMASS=267.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H18N2O/c20-17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16/h1-8,12,18-20H,9-11H2 INCHIAUX=NUCDWASRCGAPHW-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345985 SCANS=2958 52.623569 49382.597656 77.039787 55190.898438 80.078842 46163.152344 91.353523 54907.449219 92.549927 150245.515625 92.555206 69288.921875 103.152069 45150.367188 105.41906 47274.019531 107.049454 7136411.5 118.065483 110968.507812 124.075813 78754.117188 132.08075 481203.90625 136.075607 6795652.5 137.663254 52134.945312 144.080688 25953068.0 144.10434 168338.546875 156.08078 146162.1875 161.093628 90276.96875 161.107208 1977933.0 236.586029 54859.421875 239.758636 51038.335938 250.095703 71054.046875 250.122253 2400614.5 267.148834 6494704.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345986 PEPMASS=244.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccccc2O)cc1 INCHI=InChI=1S/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2 INCHIAUX=MGLZJRBLFAQUIA-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345986 SCANS=2959 63.685181 123979.992188 64.8479 119486.570312 64.855469 125616.335938 68.188477 132278.953125 71.110268 134361.078125 72.849823 141699.625 74.595596 132470.53125 77.039413 326394.59375 79.054947 245253.25 91.778267 127984.390625 92.550522 530233.75 93.070473 209609.140625 95.049347 221990.78125 103.054863 147372.453125 107.049461 50078636.0 107.064407 241731.3125 107.15863 150233.59375 117.858597 143904.125 121.04657 366921.15625 121.064941 52985168.0 121.082863 245687.78125 124.075607 578152.375 133.064651 240924.453125 136.075577 188584.734375 138.038467 280636.53125 138.091248 33744516.0 163.036972 162495.125 227.10585 726628.375 244.13295 23509394.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345987 PEPMASS=244.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccccc2O)cc1 INCHI=InChI=1S/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2 INCHIAUX=MGLZJRBLFAQUIA-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345987 SCANS=2960 50.016129 11324.924805 50.281681 12868.137695 51.02388 16989.417969 54.69099 12108.37793 55.46653 12461.591797 61.032688 14865.711914 63.023979 14249.075195 65.039513 20937.917969 70.502693 12528.836914 77.038757 85395.28125 79.05471 128176.234375 91.054916 57748.214844 92.553658 54006.671875 93.070442 61646.191406 95.049431 80141.25 103.05468 54505.300781 105.0448 24998.285156 107.020042 18247.427734 107.049507 17019604.0 107.064583 108747.882812 119.048973 29427.492188 120.081039 43017.0625 120.42421 23012.027344 121.030678 20781.724609 121.046608 125125.90625 121.050957 67244.023438 121.064987 18865162.0 121.083031 133650.90625 121.088547 46332.691406 121.710716 14232.540039 124.075813 195909.78125 133.064484 98929.75 136.075882 102020.296875 138.091309 11904729.0 138.113647 78067.609375 150.091125 37073.496094 151.075546 18994.960938 204.242462 13353.430664 227.106552 216167.515625 244.080383 53516.414062 244.133026 8199929.5 244.18425 64867.460938 258.306213 13739.172852 END IONS BEGIN IONS TITLE=CCMSLIB00016345988 PEPMASS=244.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccccc2O)cc1 INCHI=InChI=1S/C15H17NO2/c17-14-7-5-12(6-8-14)9-10-16-11-13-3-1-2-4-15(13)18/h1-8,16-18H,9-11H2 INCHIAUX=MGLZJRBLFAQUIA-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch2_P2_A5.mzML:scan:5562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345988 SCANS=2961 50.759602 3226.412842 59.246811 3150.09082 61.960281 3369.701172 77.039581 4728.63623 79.05481 6107.848633 92.553673 4248.373535 93.069603 4582.646973 95.049118 5403.575195 107.049423 868000.8125 121.064888 962142.375 124.075691 6400.663574 138.082779 5550.831543 138.091156 348336.6875 160.209534 4386.494629 174.091232 4828.80957 176.064789 4885.151855 185.466339 5155.558105 193.511642 4114.9375 198.22139 5427.333008 203.118408 4764.284668 226.113922 13409.016602 227.106064 5281.28125 232.062775 4567.369141 244.132736 179400.90625 244.226837 31185.667969 244.263428 6552.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016345989 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-14-18-15(17(21)22)12-11-13-16(19)20/h15,18H,2-14H2,1H3,(H,19,20)(H,21,22) INCHIAUX=SLSPSSZDURIRTQ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345989 SCANS=2962 53.434299 95306.164062 55.018841 123828.132812 57.06855 108922.398438 57.070782 831543.9375 63.92577 101733.609375 70.065842 301703.15625 70.614258 114287.296875 70.634018 117737.257812 71.086037 585499.8125 79.060593 265015.65625 84.081398 1350810.125 85.10157 579859.25 91.061249 116094.523438 92.551064 597602.9375 97.012619 121638.453125 98.060432 11308173.0 98.06604 199867.6875 99.044296 485631.625 100.075882 158528.0 101.627869 118889.078125 112.07592 7990353.5 112.082687 107476.53125 116.070732 2253954.5 130.086197 893733.875 144.065414 14484856.0 144.074585 192052.859375 145.049484 503186.1875 162.075882 1169120.25 162.58847 196122.640625 172.205429 1043060.0625 198.22113 242332.625 210.191147 149312.984375 210.221298 5072751.5 224.237961 189287.984375 252.205383 239999.734375 252.231964 5656434.5 254.210297 215855.609375 270.182495 389777.53125 270.24231 71216160.0 270.289062 366934.75 270.300964 366060.03125 270.320892 210359.984375 280.227386 240124.6875 298.237122 15356066.0 316.148865 299138.0625 316.171265 760468.3125 316.186371 632669.625 316.247681 121278632.0 316.308716 663338.9375 316.323944 870039.6875 316.367859 176193.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016345990 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-14-18-15(17(21)22)12-11-13-16(19)20/h15,18H,2-14H2,1H3,(H,19,20)(H,21,22) INCHIAUX=SLSPSSZDURIRTQ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345990 SCANS=2963 55.018761 36347.445312 57.068451 37986.777344 57.07082 322221.90625 58.038502 25150.060547 61.047001 24048.056641 67.559517 36514.027344 70.06591 95351.65625 71.049744 56886.945312 71.086258 261268.0625 79.060547 69208.585938 84.081306 418180.03125 85.101624 180877.65625 92.552612 33828.210938 98.060417 3955329.0 99.04454 261397.4375 100.075943 89277.34375 112.075897 2703513.25 116.070717 805897.9375 130.086349 296194.3125 144.065399 5013812.0 145.049728 148265.5 162.075882 347317.90625 172.205536 308633.3125 198.222458 76107.734375 210.221268 1767223.125 210.241745 47478.554688 224.238678 71620.21875 252.231796 1853987.75 256.226746 450287.40625 270.181488 147232.640625 270.24231 23258192.0 270.289032 101114.265625 270.303558 166638.609375 274.235657 50215.402344 280.226013 43392.207031 298.237152 5045250.0 316.12851 59872.609375 316.148987 76169.664062 316.170898 275238.78125 316.185974 191049.9375 316.247711 39608196.0 316.307983 253593.015625 316.324097 293283.21875 316.346344 91644.1875 316.390961 49949.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016345991 PEPMASS=322.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-10-11-15-21-16-14-18-12-13-19(22)20(17-18)23-2/h12-13,17,21-22H,3-11,14-16H2,1-2H3 INCHIAUX=PWKHMMUEJBZUSN-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345991 SCANS=2964 50.204811 12912.678711 65.635887 16588.46875 72.73217 16321.6875 80.566673 31424.853516 87.27404 15182.708008 91.049156 38704.390625 91.054657 540351.0625 91.060333 35963.292969 92.55304 31688.28125 95.049568 283349.03125 107.048927 32075.298828 119.049217 1055377.5 119.05674 23741.181641 123.080467 89326.023438 136.05159 150508.375 137.049454 37163.515625 137.059448 547147.5625 137.069885 22340.392578 139.075226 42672.648438 140.060745 16498.986328 145.859177 20856.417969 151.042526 43247.746094 151.049759 135405.078125 151.054932 87037.132812 151.075134 19062502.0 151.095352 122271.085938 151.100372 143295.796875 151.107513 46057.894531 170.376633 19968.789062 170.458649 18464.628906 172.20546 341246.71875 184.205673 485080.125 186.221649 206718.9375 198.221085 217622.28125 322.172821 27132.3125 322.195251 69266.773438 322.273315 11301118.0 322.333984 48937.585938 322.352539 82541.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016345992 PEPMASS=322.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C20H35NO2/c1-3-4-5-6-7-8-9-10-11-15-21-16-14-18-12-13-19(22)20(17-18)23-2/h12-13,17,21-22H,3-11,14-16H2,1-2H3 INCHIAUX=PWKHMMUEJBZUSN-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345992 SCANS=2965 56.207069 54960.921875 66.728142 47738.21875 68.081558 53575.128906 71.006477 62654.355469 77.975708 59373.222656 79.055191 53413.71875 80.566948 85343.78125 91.054703 2105035.0 92.547951 136187.78125 92.554314 220528.75 95.049606 1268328.25 105.06955 73271.953125 107.049477 95236.84375 119.049232 5018700.5 119.061684 80528.625 119.085083 58026.273438 123.080429 314373.84375 136.051819 605442.625 136.111664 92586.359375 137.059464 588646.8125 139.075119 125918.289062 151.049805 547635.25 151.055115 310615.6875 151.075211 75255136.0 151.095383 514083.53125 151.100403 528259.4375 151.107727 159385.78125 151.114319 103950.195312 170.230713 62482.53125 172.205566 1395925.75 184.205627 1792365.875 184.516434 63200.882812 187.14418 211186.53125 198.22113 113668.875 322.172852 99396.5 322.195251 271205.65625 322.273468 40209520.0 322.33609 186728.375 322.352112 262472.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016345993 PEPMASS=349.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H32N2O3/c1-2-3-4-5-6-7-8-9-10-15-21-18-13-11-17(12-14-18)20(25)22-16-19(23)24/h11-14,21H,2-10,15-16H2,1H3,(H,22,25)(H,23,24) INCHIAUX=VBGWVCSDBQZVLH-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345993 SCANS=2966 57.07056 8788.862305 57.984009 2193.314209 58.338249 2083.546387 68.223427 2577.522949 68.553398 3364.993896 71.086113 7029.17041 83.547096 2039.943604 85.102074 2417.220703 92.55175 4598.413086 94.065376 8351.833984 106.065407 3316.729248 120.044518 193280.484375 120.057297 3211.643311 149.037933 2175.421875 166.661728 2368.133789 195.076202 33002.355469 219.305908 2504.765869 248.237671 5889.007812 274.154999 6779.563477 274.216095 1162077.5 309.116608 2684.92627 349.247803 173909.625 349.282898 5607.972168 373.349091 2842.907959 END IONS BEGIN IONS TITLE=CCMSLIB00016345994 PEPMASS=349.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H32N2O3/c1-2-3-4-5-6-7-8-9-10-15-21-18-13-11-17(12-14-18)20(25)22-16-19(23)24/h11-14,21H,2-10,15-16H2,1H3,(H,22,25)(H,23,24) INCHIAUX=VBGWVCSDBQZVLH-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345994 SCANS=2967 57.06889 7778.110352 57.07082 78202.898438 58.835079 8669.991211 62.202801 10298.332031 64.856621 10840.418945 65.039421 11303.661133 68.55265 89010.859375 69.070663 17315.501953 69.925919 10142.166016 70.490547 10506.686523 71.086197 44993.796875 85.101738 26746.300781 92.050179 27610.498047 92.549797 17391.378906 94.065697 64418.4375 105.059143 52157.578125 106.065132 60658.085938 117.148079 10940.814453 119.037354 20631.349609 120.044479 1903246.375 122.059853 34900.273438 128.211685 12773.262695 134.059814 66604.851562 147.106262 16201.936523 149.07077 14548.924805 195.076248 336413.03125 248.236847 51177.574219 260.236115 26461.546875 272.052063 34856.039062 274.082916 38673.367188 274.1539 259314.328125 274.167206 213996.515625 274.216064 40910660.0 274.264374 199126.9375 274.278503 251900.03125 274.296295 102827.625 274.332336 49962.253906 276.40741 25637.791016 297.13028 13393.767578 349.247772 1770797.125 END IONS BEGIN IONS TITLE=CCMSLIB00016345995 PEPMASS=349.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C20H32N2O3/c1-2-3-4-5-6-7-8-9-10-15-21-18-13-11-17(12-14-18)20(25)22-16-19(23)24/h11-14,21H,2-10,15-16H2,1H3,(H,22,25)(H,23,24) INCHIAUX=VBGWVCSDBQZVLH-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345995 SCANS=2968 54.183559 12534.689453 57.070801 121916.945312 57.880772 12820.351562 68.552597 81674.164062 68.55629 27929.126953 71.086212 85508.335938 72.661118 14284.145508 74.843681 13193.28418 79.758614 13357.578125 85.10157 57567.671875 92.05024 26737.910156 94.06546 120397.5 97.010208 14994.748047 105.05217 22467.417969 105.058884 37234.726562 106.065666 37438.34375 118.428543 16025.799805 120.044479 3353438.5 122.060501 27028.773438 122.406387 15963.999023 134.059967 32445.583984 149.070435 31856.908203 149.64505 19106.335938 154.919754 15145.358398 165.969513 16392.732422 195.076172 620551.25 248.236694 92010.484375 260.236816 24208.966797 274.153931 198671.265625 274.216034 32489140.0 274.264252 166913.640625 274.278625 205158.875 274.330383 35036.296875 287.034302 21355.806641 287.070801 16820.373047 349.247772 3171976.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345996 PEPMASS=375.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-23-21(22(26)27)14-17-16-24-20-12-11-18(25)15-19(17)20/h11-12,15-16,21,23-25H,2-10,13-14H2,1H3,(H,26,27)/t21-/m0/s1 INCHIAUX=GHIXPDAPYXYSAW-NRFANRHFSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345996 SCANS=2969 51.015499 65061.683594 57.070709 61702.546875 57.37307 16516.607422 60.045219 127951.84375 60.43504 18860.990234 65.504173 22399.771484 71.086151 73704.835938 71.089813 18701.3125 71.778664 19418.324219 74.024178 69907.414062 77.039452 19525.109375 85.101723 57469.902344 87.141563 22094.136719 88.039803 2022341.25 88.044327 34757.390625 88.111076 18166.255859 93.149544 17938.345703 103.054314 35665.390625 106.064987 21034.041016 110.481178 23607.671875 115.054573 32997.53125 120.080597 67609.625 130.065735 35523.835938 131.049347 32448.435547 132.080734 88756.601562 133.052155 55942.84375 134.059906 561320.5625 146.060242 95151.875 148.050934 170490.484375 148.056244 101099.703125 148.07547 22327712.0 148.095184 126275.195312 148.099991 162888.109375 148.106934 57819.582031 158.059677 221942.265625 159.067856 97026.242188 160.039307 80054.609375 160.065384 35913.398438 160.075439 1772385.5 162.026428 67234.023438 162.054688 7805525.5 172.205582 459085.8125 175.0867 36989.378906 176.070312 34806.902344 182.190521 41014.113281 186.054749 696878.625 186.071381 34015.824219 204.025513 156008.609375 204.065262 23547582.0 228.195496 3795897.75 230.211594 57076.808594 329.257965 779004.4375 358.231201 71520.84375 375.263458 7926423.0 END IONS BEGIN IONS TITLE=CCMSLIB00016345997 PEPMASS=375.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-23-21(22(26)27)14-17-16-24-20-12-11-18(25)15-19(17)20/h11-12,15-16,21,23-25H,2-10,13-14H2,1H3,(H,26,27)/t21-/m0/s1 INCHIAUX=GHIXPDAPYXYSAW-NRFANRHFSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345997 SCANS=2970 51.015621 8211.236328 51.262611 4723.000488 52.035278 5037.365723 52.9058 4695.364258 57.070671 16025.78125 60.04525 29651.714844 70.5354 4786.493164 71.08622 16675.865234 73.959396 5397.013184 77.039871 6186.720703 85.101639 17256.167969 88.03981 401188.9375 88.044312 6311.821289 91.784203 4904.731445 92.5485 12202.391602 92.55439 12622.676758 97.661377 5201.873535 120.080856 22456.439453 129.498871 4977.696289 130.064529 8435.827148 131.048813 15246.021484 132.080597 16422.957031 133.052353 8929.524414 134.059875 124794.554688 146.060028 18783.003906 148.0439 13029.498047 148.050964 29862.115234 148.056 26903.091797 148.0755 4471934.5 148.09523 24793.373047 148.100067 37528.878906 158.060028 56858.777344 159.04425 8086.218262 159.067871 18258.978516 160.039032 17507.777344 160.07547 355239.6875 160.088989 13153.698242 162.054703 1591979.75 172.205658 86013.53125 176.070389 11511.932617 186.054672 131229.859375 204.02597 25385.517578 204.034424 32590.994141 204.044617 15487.873047 204.065277 4740001.0 204.10556 29182.603516 228.19548 737194.4375 236.936996 6753.392578 312.221588 10796.750977 317.280731 9961.731445 329.257965 165192.71875 358.228119 61737.6875 363.156494 7147.025391 375.263489 1663208.5 END IONS BEGIN IONS TITLE=CCMSLIB00016345998 PEPMASS=397.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-23-21(22(26)27)14-17-16-24-20-12-11-18(25)15-19(17)20/h11-12,15-16,21,23-25H,2-10,13-14H2,1H3,(H,26,27)/t21-/m0/s1 INCHIAUX=GHIXPDAPYXYSAW-NRFANRHFSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345998 SCANS=2971 51.58551 1789.932007 62.247929 2284.332764 75.483261 2424.235352 80.030823 2004.101807 88.039772 7194.633789 109.076393 11694.973633 110.071442 12888.801758 110.079514 6731.695801 111.075211 4169.06543 116.262192 2012.770996 116.407913 2428.145508 121.428398 2254.669922 124.087219 3606.199707 126.102676 2221.895752 130.736603 2532.29126 140.310928 2305.099365 148.075195 5301.171875 152.082031 16456.794922 153.084976 8722.591797 154.069092 4451.240234 154.087845 2640.219238 162.054642 5780.607422 164.082901 2839.017822 168.112839 6964.85791 169.116623 6989.758301 170.092972 20439.609375 171.09552 22347.181641 172.096893 10614.242188 177.076523 6242.890137 180.076492 3026.399902 181.080063 4003.006348 184.205582 9848.185547 185.209488 6729.862305 186.21286 3117.374756 195.096054 3192.590576 195.199112 3040.005371 196.071991 4955.309082 198.052307 19422.990234 204.065262 11289.154297 206.187408 30214.294922 210.915619 2416.172363 212.10257 28510.619141 213.105957 57737.695312 214.107773 35501.546875 224.101791 7729.81543 224.198013 7655.521973 225.105469 15975.814453 226.047287 12573.977539 226.10791 12304.993164 226.252487 11804.261719 250.177414 81251.539062 257.883759 2678.745117 326.377106 2873.513184 397.160889 6944.058105 397.245239 160539.53125 397.306488 153035.921875 397.352722 2740.988281 397.450989 7168.345215 END IONS BEGIN IONS TITLE=CCMSLIB00016345999 PEPMASS=286.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-12-15-18-16-13-10-11-14-17(19)20/h18H,2-16H2,1H3,(H,19,20) INCHIAUX=RQCFZQCIVBSPRP-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016345999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016345999 SCANS=2972 50.54306 5817.216797 57.07082 42827.132812 69.070633 120141.585938 71.086151 30735.433594 71.566757 22063.041016 73.065369 19046.052734 79.054779 15894.827148 85.101593 31796.466797 85.161858 6476.763184 92.551163 11474.199219 96.081139 17800.623047 97.065193 49262.058594 100.11264 7018.960938 105.260223 6302.058105 114.091522 542781.125 114.098129 9090.71875 115.075523 57705.347656 128.106659 22574.748047 132.101685 48849.308594 151.075409 9131.307617 170.190216 24362.972656 172.117783 7098.465332 172.205643 145197.96875 211.093826 8251.336914 216.179291 8930.287109 240.268387 12308.337891 250.252014 24941.869141 268.262939 689617.5625 286.1875 20589.316406 286.208984 39361.566406 286.221893 81966.617188 286.273407 9861144.0 286.326111 54375.320312 286.339844 74015.984375 286.357422 19612.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016346000 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-12-15-18-16-13-10-11-14-17(19)20/h18H,2-16H2,1H3,(H,19,20) INCHIAUX=RQCFZQCIVBSPRP-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346000 SCANS=2973 57.07082 1689876.875 66.747833 154662.640625 69.07061 4406627.5 71.086197 1171440.875 71.566681 834515.8125 73.065247 819266.5625 75.090561 149916.375 79.054916 931812.75 85.101692 1178220.375 92.552658 624572.4375 96.080948 844036.4375 96.411346 173898.15625 97.065178 2368703.25 114.09156 20796930.0 114.098427 225452.796875 114.100128 351440.21875 115.075478 2188277.25 128.106888 464937.84375 132.101715 1708412.875 144.44104 179642.046875 170.190323 1018294.25 172.205734 5788850.5 240.269012 597867.0 250.252106 1235276.25 265.788116 187196.671875 268.26297 27817400.0 286.150604 339698.9375 286.18808 871373.4375 286.206909 2364168.0 286.222229 1523090.125 286.273468 356643936.0 286.325928 2181482.25 286.339325 2483439.0 286.359467 908215.75 286.394409 306375.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016346001 PEPMASS=343.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-3-4-5-6-7-8-9-10-12-15-20-16-13-11-14-18(19(23)24)21-17(2)22/h18,20H,3-16H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1 INCHIAUX=NFIVSPJBSFWWHN-SFHVURJKSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346001 SCANS=2974 54.479839 46795.136719 56.770149 66281.117188 58.977772 52673.496094 60.044991 59844.597656 69.070518 56858.722656 84.081352 6475003.5 84.088608 110761.335938 85.065071 215337.421875 85.072403 55693.109375 85.822433 108594.679688 86.096909 304877.09375 89.145416 59319.734375 92.553131 136474.265625 98.096413 191984.625 102.0914 156020.453125 126.091438 985111.0625 128.106873 226310.78125 129.102402 362509.03125 130.086212 3774416.5 130.094238 50956.363281 147.575211 73214.1875 154.086227 147296.234375 172.09642 576053.875 172.205627 682068.0 184.205902 105368.328125 212.25618 65927.65625 219.152542 62016.671875 224.236679 303312.78125 228.137466 69319.445312 238.252518 8758477.0 240.268417 573589.6875 249.31601 64526.699219 255.277847 126446.421875 256.262939 1323458.375 265.262604 169543.890625 266.248322 300144.1875 283.249817 87353.3125 283.273834 3760916.75 283.305786 106394.148438 284.257385 117106.023438 296.667908 71973.289062 299.305023 343880.21875 301.249573 128927.515625 301.284363 3770522.5 307.273254 257557.03125 325.284454 249808.078125 343.182556 139017.421875 343.207672 357054.75 343.228027 205884.421875 343.294861 54697008.0 343.381378 408840.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016346002 PEPMASS=343.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-3-4-5-6-7-8-9-10-12-15-20-16-13-11-14-18(19(23)24)21-17(2)22/h18,20H,3-16H2,1-2H3,(H,21,22)(H,23,24)/t18-/m0/s1 INCHIAUX=NFIVSPJBSFWWHN-SFHVURJKSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346002 SCANS=2975 57.071041 203751.25 60.045341 425481.46875 64.396202 130890.132812 67.055122 152913.09375 69.070633 182095.484375 70.340111 133057.96875 71.086563 164574.96875 72.44529 115376.007812 81.023987 157289.6875 84.08136 29489966.0 84.389076 131546.3125 85.065323 905843.8125 85.8218 472597.46875 86.097031 1516998.5 87.095833 122293.632812 92.550163 750191.4375 95.794853 146898.96875 98.096832 564425.4375 102.091858 375678.6875 102.464607 161355.1875 112.075989 352937.4375 113.060127 187592.421875 121.771744 129895.914062 126.091331 4757470.5 128.107162 840793.1875 129.102188 1650537.0 130.075882 147029.828125 130.078659 240892.234375 130.086227 18708242.0 135.772263 129430.8125 147.112778 235707.875 154.086319 462576.03125 172.096542 2798623.5 172.110382 219900.28125 172.205704 3648431.75 175.668442 140473.1875 184.205643 325981.3125 189.122772 430776.78125 224.23674 1474675.375 238.252548 38772392.0 240.268326 3115730.75 250.831192 137657.484375 255.279892 669981.5 256.262909 6624266.5 265.26297 666871.875 266.246521 1198216.625 283.241333 279771.28125 283.273895 18511106.0 284.258636 605816.6875 299.305847 1573296.75 301.284393 17495368.0 307.273712 1507361.25 325.284363 832976.25 343.182922 674546.5 343.208008 1624585.75 343.227356 1300078.375 343.294922 250310224.0 343.364288 1378275.875 343.381836 1707029.0 343.407227 582621.0 344.295593 218578.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016346003 PEPMASS=290.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C20H35N/c1-3-4-5-6-7-8-9-10-14-17-21-19(2)18-20-15-12-11-13-16-20/h11-13,15-16,19,21H,3-10,14,17-18H2,1-2H3 INCHIAUX=RCQNIIKCLUISSA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346003 SCANS=2976 57.070721 132213.125 64.937134 30977.105469 68.823273 30858.988281 71.086273 154156.421875 72.569847 37528.507812 74.743523 34841.210938 85.101791 145379.859375 91.043121 57065.996094 91.05471 13682299.0 91.077919 33680.695312 92.552162 241004.171875 105.070137 225412.96875 119.085663 7901813.5 136.111801 49389.457031 170.190475 53556.246094 172.205719 3061935.5 181.355698 42220.027344 198.221283 421579.3125 219.015991 44984.304688 290.216492 202904.0625 290.23114 162232.859375 290.28363 32949318.0 290.351196 219577.09375 312.209076 39394.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016346004 PEPMASS=290.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C20H35N/c1-3-4-5-6-7-8-9-10-14-17-21-19(2)18-20-15-12-11-13-16-20/h11-13,15-16,19,21H,3-10,14,17-18H2,1-2H3 INCHIAUX=RCQNIIKCLUISSA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346004 SCANS=2977 50.603199 1769.88269 57.068298 2017.224731 57.070751 13593.871094 58.930599 2056.202637 66.926018 2029.231201 69.598427 2397.323975 71.086166 6456.655273 72.569794 5815.712402 83.193558 2496.889893 85.101799 8886.34668 89.24614 2629.758057 91.054741 1010274.375 92.54966 6171.959473 105.070038 18209.822266 119.067917 4232.354492 119.085693 561065.625 152.222733 2674.510986 172.205734 219411.6875 186.22142 8272.30957 198.22142 31260.027344 206.333008 2535.106445 272.23822 5365.476074 290.215637 17171.548828 290.283661 2373950.5 290.350159 16860.904297 308.718231 2567.697998 310.220093 2637.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016346005 PEPMASS=290.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C20H35N/c1-3-4-5-6-7-8-9-10-14-17-21-19(2)18-20-15-12-11-13-16-20/h11-13,15-16,19,21H,3-10,14,17-18H2,1-2H3 INCHIAUX=RCQNIIKCLUISSA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346005 SCANS=2978 57.07074 36755.164062 63.937691 6229.236328 71.08622 31665.945312 72.569794 18428.798828 85.1017 33200.015625 91.043053 19017.115234 91.054718 3272274.25 91.066307 15063.780273 92.158897 7209.164551 92.548882 10485.660156 92.553864 18680.419922 105.070213 35870.273438 119.085663 1897989.125 120.081367 14375.417969 129.81665 7764.40625 134.096039 14519.963867 136.111877 9222.858398 170.190628 10959.007812 172.205734 812777.875 186.221542 10053.291992 198.220978 95135.101562 272.237091 59823.886719 290.215851 61076.0625 290.258789 167138.046875 290.283661 7933297.0 290.350372 50068.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016346006 PEPMASS=395.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C21H38N4O3/c1-3-4-5-6-7-8-9-10-11-13-22-14-12-20(26)24-19(21(27)28)15-18-16-23-17-25(18)2/h16-17,19,22H,3-15H2,1-2H3,(H,24,26)(H,27,28)/t19-/m0/s1 INCHIAUX=PNZBZXQISLOPBO-IBGZPJMESA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346006 SCANS=2979 55.185009 43877.585938 58.59914 35760.242188 59.963039 38026.902344 62.526489 31030.943359 79.547073 39567.289062 83.060783 93572.859375 92.549858 252636.4375 92.556099 84618.4375 95.060768 75444.460938 96.068604 318147.3125 97.076172 101703.742188 97.24334 40291.109375 98.8237 74472.71875 104.950897 36390.757812 109.076271 4637179.0 109.082573 72457.96875 109.084023 109096.90625 110.071373 63620.796875 124.086884 467873.21875 125.071007 71678.84375 126.102654 805291.9375 135.054276 46433.953125 147.510391 41391.855469 150.102356 350837.28125 151.086456 65567.679688 152.08136 135661.796875 153.065643 1490934.125 166.096954 310055.5 168.112885 3293328.25 170.092194 4326484.5 170.103851 73152.484375 180.098267 78703.710938 180.112747 699244.625 184.191956 27577.214844 184.205719 1673500.5 184.222321 80131.234375 194.078064 26916.978516 194.092163 1383586.125 198.221039 227784.046875 206.092392 56028.46875 208.010757 48088.558594 211.888916 42053.9375 212.102615 14667464.0 212.237381 117255.664062 224.1026 4373396.5 243.242737 65025.046875 244.226822 322910.5625 258.241791 72741.210938 259.574463 46187.972656 267.934052 45354.785156 305.043182 45986.355469 305.076538 49794.003906 333.302185 90274.640625 351.311859 171327.65625 395.193787 173794.1875 395.21637 99726.726562 395.301056 22440470.0 395.40744 164176.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346007 PEPMASS=395.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C21H38N4O3/c1-3-4-5-6-7-8-9-10-11-13-22-14-12-20(26)24-19(21(27)28)15-18-16-23-17-25(18)2/h16-17,19,22H,3-15H2,1-2H3,(H,24,26)(H,27,28)/t19-/m0/s1 INCHIAUX=PNZBZXQISLOPBO-IBGZPJMESA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346007 SCANS=2980 53.02496 16475.558594 68.050262 14093.998047 74.666489 10786.006836 78.848862 11153.404297 83.060928 33063.347656 92.551727 23730.974609 95.061333 34533.695312 96.068604 203529.921875 97.076302 54694.0 98.823303 26220.617188 109.076271 2591412.5 109.081818 53041.84375 109.153427 11064.382812 110.071503 219416.171875 112.039429 16234.433594 124.08699 396106.4375 125.070953 37596.121094 126.102638 484145.03125 126.110588 9259.15625 135.054764 31020.599609 136.086868 14169.662109 145.263153 12146.916016 150.102448 239632.59375 151.086563 57359.75 152.081665 390405.625 153.065659 869500.5 164.081696 73730.09375 166.097305 242607.59375 168.112915 1927371.75 170.092133 2888871.5 178.097656 34148.992188 180.076828 147188.3125 180.112732 412051.96875 184.205719 966661.4375 194.092209 913538.5625 198.221313 144970.1875 206.092545 34990.417969 212.102631 9147971.0 212.145004 53173.078125 212.155777 22156.294922 212.236923 49753.613281 224.1026 2933305.5 226.21701 15676.479492 241.130112 12328.880859 243.243149 55495.175781 244.226822 149604.796875 258.243164 24573.927734 333.300598 59360.550781 351.309753 97755.84375 377.288727 20459.447266 395.100189 22143.041016 395.193329 84477.726562 395.214569 47463.683594 395.300995 13443015.0 395.385223 119191.601562 395.407227 102631.53125 395.437195 43112.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016346008 PEPMASS=449.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C25H40N2O5/c1-3-4-5-6-7-8-9-10-14-17-26-21(19-23(28)29)24(30)27-22(25(31)32-2)18-20-15-12-11-13-16-20/h11-13,15-16,21-22,26H,3-10,14,17-19H2,1-2H3,(H,27,30)(H,28,29) INCHIAUX=VPXMEEHWGRZKJB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346008 SCANS=2981 57.06813 10674.463867 57.070721 109423.8125 57.072849 3590.705078 60.371521 4066.08252 60.551579 22875.746094 70.029793 7675.309082 71.08622 139133.296875 84.044907 147665.1875 84.081383 8630.345703 85.101692 184241.65625 88.039787 201048.609375 88.045219 8351.802734 91.05471 121466.21875 92.550278 23719.990234 97.317833 5931.4375 99.117111 61313.292969 102.055267 616028.5 102.060448 10731.037109 102.062309 12249.139648 103.05452 7478.484375 112.322777 6312.916016 113.13269 20779.945312 119.101807 4774.075195 120.080856 955470.5 121.064941 32163.158203 130.065033 18505.830078 131.048981 27189.294922 131.467743 4620.496094 132.081131 24331.533203 148.075424 13117.491211 155.17894 37906.316406 161.106689 7676.169922 163.075104 68935.414062 164.106308 5691.208008 167.039673 6051.125 172.205658 57148.953125 175.086624 36179.492188 178.086456 28265.556641 180.101578 1360464.25 182.059219 6549.756348 182.189835 118618.539062 189.101944 37777.96875 190.086014 17619.703125 192.101761 59254.296875 198.207184 7682.670898 198.221359 444376.34375 200.070389 64526.941406 200.200485 34922.875 206.189224 5293.745117 210.18457 36484.671875 212.200592 9167.538086 217.096176 9295.246094 218.080719 25733.269531 224.200333 159037.328125 235.107712 13255.900391 238.202606 8305.805664 242.14563 19686.117188 242.159683 73154.507812 242.170074 62255.015625 242.210983 9306280.0 242.25209 41011.296875 242.262665 62847.152344 242.321182 7783.663574 249.122559 67600.75 260.09082 26870.951172 274.252899 10871.750977 278.102173 8122.53125 301.263275 137221.578125 329.257965 1509465.625 343.2742 38799.199219 361.28479 16726.929688 371.269135 23466.371094 389.279053 1684438.125 403.295166 23353.298828 431.29007 99753.429688 449.170868 21048.765625 449.300171 2825714.75 449.433563 33777.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016346009 PEPMASS=449.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C25H40N2O5/c1-3-4-5-6-7-8-9-10-14-17-26-21(19-23(28)29)24(30)27-22(25(31)32-2)18-20-15-12-11-13-16-20/h11-13,15-16,21-22,26H,3-10,14,17-19H2,1-2H3,(H,27,30)(H,28,29) INCHIAUX=VPXMEEHWGRZKJB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346009 SCANS=2982 52.837181 71658.765625 54.605141 63768.054688 55.808239 73042.351562 57.068371 78452.867188 57.070759 1495040.875 60.55164 289867.59375 60.554241 79728.804688 70.029701 105913.828125 71.082603 152544.203125 71.086273 2066388.5 84.04039 139078.59375 84.044983 1713559.25 85.096703 105252.203125 85.101753 2430969.5 88.034637 148686.296875 88.039841 2549448.0 88.045212 134886.09375 91.054764 1287866.375 92.553802 461272.40625 97.317902 118097.34375 99.117264 695133.0 100.143501 105934.15625 102.055321 7728707.0 102.060661 110537.195312 102.062393 133948.078125 103.054962 133272.765625 113.132584 348145.09375 118.894218 82278.054688 120.080917 11504388.0 120.087807 140906.328125 121.064911 584688.375 130.065216 300530.78125 131.048996 284332.15625 132.080566 326247.34375 148.075409 201451.125 155.179535 617568.25 163.075012 784159.875 172.20578 679357.5 175.086548 418527.9375 178.086075 356757.46875 180.101654 18224384.0 182.190018 1454957.625 189.102051 540057.125 190.086319 301895.59375 192.101334 835652.75 193.535126 112219.765625 198.207642 129911.976562 198.22142 6108431.0 198.248444 121543.09375 200.070953 693657.1875 200.200882 462743.53125 210.184937 568861.6875 212.200134 106450.445312 215.490433 94322.164062 218.080688 186267.171875 224.200775 1890018.0 235.106552 110749.085938 240.403091 95849.164062 242.145279 264470.5625 242.159531 786636.25 242.169998 667676.9375 242.21109 121935840.0 242.252075 640335.375 242.262238 824438.5 242.277374 276716.0625 242.307648 94906.359375 242.318771 114276.226562 249.12326 841905.8125 260.090729 415281.15625 274.251068 173705.40625 301.263489 1597699.125 326.187561 109161.0 329.258118 18700728.0 343.27475 473413.125 357.25351 118145.015625 361.282684 211958.65625 371.268768 302238.59375 389.279236 23693292.0 403.293518 244617.640625 431.289185 1456733.125 449.170563 256963.0625 449.300293 38202360.0 449.346588 741306.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346010 PEPMASS=381.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H36N4O3/c1-2-3-4-5-6-7-8-9-10-12-21-13-11-19(25)24-18(20(26)27)14-17-15-22-16-23-17/h15-16,18,21H,2-14H2,1H3,(H,22,23)(H,24,25)(H,26,27) INCHIAUX=RBEVUSJEGKCNBN-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346010 SCANS=2983 56.588871 31742.15625 82.053467 83519.453125 83.060883 60055.113281 92.552742 153915.953125 93.045349 53700.183594 95.06073 242063.890625 110.056183 66711.578125 110.071533 11067894.0 112.08696 71249.96875 124.937683 136107.375 134.071136 94705.84375 136.086899 58558.066406 136.938385 39584.789062 138.066086 217482.5625 141.441376 41474.035156 142.316391 34136.941406 142.947678 66606.28125 146.070877 46943.246094 152.08168 7558447.0 156.06636 140037.484375 156.076614 9819323.0 164.081665 1230233.125 172.205704 104686.101562 180.059952 48795.507812 180.076508 3258539.75 182.09288 48850.097656 184.192108 36578.792969 184.205734 2544667.25 192.076187 312587.6875 198.072479 152100.765625 198.087082 10372562.0 210.087021 4260083.5 244.208054 142954.3125 244.226715 6896772.0 276.242188 41859.054688 322.150116 96706.875 335.279663 45052.246094 340.161865 74728.15625 363.274719 45264.003906 381.285248 11501006.0 381.385468 56256.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016346011 PEPMASS=330.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C17H35N3O3/c1-2-3-4-5-6-7-8-9-10-13-19-15(16(21)22)12-11-14-20-17(18)23/h15,19H,2-14H2,1H3,(H,21,22)(H3,18,20,23)/t15-/m0/s1 INCHIAUX=VQHPIBFXVKIMIW-HNNXBMFYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346011 SCANS=2984 50.924881 24176.771484 57.068352 50028.609375 57.070759 186662.1875 63.347401 26214.171875 64.718819 26140.757812 65.829002 34224.230469 66.809441 29745.8125 67.12056 26909.179688 70.065849 4157994.25 71.086403 142423.828125 72.559013 27740.919922 75.115356 31886.320312 78.310493 71750.679688 80.71122 29490.523438 84.081329 50204.367188 85.101837 201695.96875 86.060349 31292.421875 92.552338 141341.625 98.060371 272360.75 112.076248 34915.609375 113.071129 3950813.0 114.05513 492103.71875 115.086929 239284.171875 116.070747 693280.5 126.452042 33385.976562 127.086594 405978.125 141.06604 70665.09375 142.049515 44017.988281 155.33931 30883.730469 159.076248 949816.125 172.205673 3198743.75 210.222168 46770.222656 216.624161 33581.339844 224.236832 3049023.5 251.247177 127863.023438 267.183716 81711.890625 267.242615 12725329.0 269.258209 4133674.75 270.242249 5929582.0 284.257202 203399.921875 287.268707 1834519.75 287.295288 27488.587891 312.261993 56427.214844 313.247864 34529676.0 313.323883 216839.125 330.274261 13939328.0 330.354218 84510.632812 345.03363 35782.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016346012 PEPMASS=330.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C17H35N3O3/c1-2-3-4-5-6-7-8-9-10-13-19-15(16(21)22)12-11-14-20-17(18)23/h15,19H,2-14H2,1H3,(H,21,22)(H3,18,20,23)/t15-/m0/s1 INCHIAUX=VQHPIBFXVKIMIW-HNNXBMFYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346012 SCANS=2985 57.06847 150243.328125 57.07082 1041829.5 57.07325 112096.929688 66.809639 156082.40625 67.55954 82199.109375 70.057961 181059.609375 70.06588 24582136.0 70.073761 134043.0625 71.086212 955091.3125 71.089653 92044.695312 74.159882 68470.570312 78.310547 406975.8125 82.567398 189614.53125 84.081306 548915.125 84.602119 74926.914062 85.101753 987886.625 86.060654 267022.09375 92.548714 201187.53125 92.554657 189538.125 98.060417 1360836.75 113.065117 459536.71875 113.071182 24080480.0 114.055161 3211146.25 115.086884 1555233.125 116.06414 72216.390625 116.070793 4502841.5 127.086632 2536948.75 131.081161 113999.90625 141.065781 475299.5 142.049179 124206.632812 159.06543 89128.890625 159.076324 5430913.0 170.191116 237714.078125 172.20575 18844468.0 182.191422 148528.796875 224.236969 18823112.0 226.252884 104455.5 234.218552 86790.484375 241.263046 164509.3125 242.245331 116142.507812 251.247589 576336.8125 267.183258 525944.75 267.19519 443281.3125 267.242737 70727984.0 267.290497 300153.90625 267.302704 513890.0 269.258362 23194994.0 270.182648 228145.234375 270.242401 33037576.0 284.269989 194034.078125 287.268768 10619695.0 295.238251 190249.796875 310.571838 104114.3125 310.608246 108376.882812 312.263855 215023.65625 313.086731 152911.9375 313.171906 1150958.25 313.188232 936797.4375 313.248077 187029328.0 313.307281 899923.75 313.324341 1206377.125 313.346222 451312.0 313.388824 163258.40625 315.961853 150597.828125 330.274536 78743040.0 330.357544 466203.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346013 PEPMASS=338.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C20H35NO3/c1-3-4-5-6-7-8-9-10-11-14-21(2)16-20(24)17-12-13-18(22)19(23)15-17/h12-13,15,20,22-24H,3-11,14,16H2,1-2H3 INCHIAUX=BPCQGBDSWLGVKE-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346013 SCANS=2986 57.070591 70718.1875 58.065922 19406.308594 59.64687 15844.525391 64.853127 17309.939453 68.252434 14320.157227 71.086014 58981.945312 80.0625 48022.0 80.06665 16937.6875 85.101471 24222.691406 91.054253 31106.123047 92.388527 16304.845703 92.549294 69354.890625 92.555519 40440.136719 107.049316 46792.816406 114.749863 20313.033203 119.049141 16378.845703 120.08123 35360.433594 123.044487 19728.484375 135.044006 172643.0625 137.05954 1551088.75 148.075424 45902.414062 149.060089 17174.384766 151.062622 47756.25 151.075302 136704.125 158.759415 16947.861328 162.650223 15962.818359 164.069672 30937.744141 165.078476 133526.1875 166.08609 2495514.0 180.101669 1787852.25 180.118546 36154.039062 181.073654 35663.980469 182.077103 88977.695312 183.079147 57615.230469 184.207062 93667.484375 184.22142 29409.871094 186.22168 64556.589844 196.206055 71954.445312 198.221146 37722.378906 320.156921 71412.257812 320.180176 173403.0 320.257874 25843640.0 320.320068 79066.601562 320.336578 168817.46875 320.380981 37279.761719 338.267914 3569116.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346014 PEPMASS=338.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C20H35NO3/c1-3-4-5-6-7-8-9-10-11-14-21(2)16-20(24)17-12-13-18(22)19(23)15-17/h12-13,15,20,22-24H,3-11,14,16H2,1-2H3 INCHIAUX=BPCQGBDSWLGVKE-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346014 SCANS=2987 57.070091 8969.631836 57.072399 3977.697754 58.029091 3789.606445 58.06525 4647.874023 71.085457 10377.023438 71.822571 3217.66626 73.564537 3247.529541 80.061897 8868.095703 80.066017 4989.213379 85.101051 4441.047852 90.041496 3805.653809 91.054192 5018.810547 92.553139 13493.920898 107.048531 11737.914062 119.048286 4276.678223 120.079681 3880.259033 126.161247 3858.608887 135.044037 22562.542969 137.059555 253142.046875 137.074921 5869.373047 148.074448 8621.118164 149.058777 4107.458984 151.061844 11033.916992 151.074158 38930.210938 152.077957 6348.467285 165.078674 19986.548828 166.08609 427065.9375 166.100311 6632.302734 172.205124 5687.35498 180.101608 323102.03125 180.118332 7833.409668 182.076447 8844.158203 183.077728 5370.433105 184.205536 24223.486328 186.220581 5910.831543 196.205185 14896.020508 198.220337 14531.206055 200.478928 4425.649414 292.254425 21283.494141 320.156525 13581.178711 320.179688 38827.433594 320.195526 33435.84375 320.257843 5777927.0 320.318817 32130.740234 320.336334 35891.113281 320.380951 8192.380859 338.267883 1020786.9375 338.377197 8146.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016346015 PEPMASS=317.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C17H36N2O3/c1-2-3-4-5-6-7-8-9-10-13-19-16(17(21)22)12-11-15(20)14-18/h15-16,19-20H,2-14,18H2,1H3,(H,21,22)/t15?,16-/m0/s1 INCHIAUX=YJVDTYUXFZEFHJ-LYKKTTPLSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346015 SCANS=2988 50.538818 47479.113281 55.055111 346946.0625 56.050362 439929.15625 57.070839 117460.992188 64.750397 42037.039062 67.05555 52636.097656 71.086319 107307.8125 73.223633 52162.835938 74.024368 210385.96875 79.318451 95188.492188 82.065712 4923897.5 83.049423 97907.046875 84.076302 92837.101562 84.08136 1632392.5 85.101753 80645.046875 87.808548 48197.117188 88.039719 278278.875 92.550339 63941.261719 98.096718 147069.53125 100.076057 5246899.0 100.081139 91380.5625 101.059959 189808.4375 109.596207 49513.523438 110.06012 63333.214844 111.552811 51520.027344 114.09166 69138.351562 128.070602 17941082.0 128.089706 81451.304688 142.08606 281786.78125 146.081024 3140408.25 146.092926 89331.351562 150.097549 56005.117188 170.190125 116954.90625 172.205704 4032878.0 184.205933 253426.984375 198.222458 54504.796875 200.123047 54792.253906 210.221344 921182.375 224.236755 202211.90625 228.195648 365808.375 236.236389 495161.4375 238.252563 1151783.125 252.232391 127890.65625 253.263474 1222681.25 253.776581 56037.230469 254.219452 71009.492188 254.247482 3292679.25 254.275192 119130.984375 256.262787 88948.664062 264.232178 104239.632812 271.245361 189068.890625 271.273865 367895.09375 272.257812 873011.75 281.259369 366476.84375 282.242249 6518217.0 299.268677 5839775.5 300.252686 2585533.5 317.202576 284426.46875 317.279388 41440912.0 317.340149 209392.265625 317.356689 317436.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346016 PEPMASS=317.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C17H36N2O3/c1-2-3-4-5-6-7-8-9-10-13-19-14-15(20)11-12-16(18)17(21)22/h15-16,19-20H,2-14,18H2,1H3,(H,21,22)/t15?,16-/m0/s1 INCHIAUX=OAZUWIQVZCBZRZ-LYKKTTPLSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346016 SCANS=2989 50.538818 47479.113281 55.055111 346946.0625 56.050362 439929.15625 57.070839 117460.992188 64.750397 42037.039062 67.05555 52636.097656 71.086319 107307.8125 73.223633 52162.835938 74.024368 210385.96875 79.318451 95188.492188 82.065712 4923897.5 83.049423 97907.046875 84.076302 92837.101562 84.08136 1632392.5 85.101753 80645.046875 87.808548 48197.117188 88.039719 278278.875 92.550339 63941.261719 98.096718 147069.53125 100.076057 5246899.0 100.081139 91380.5625 101.059959 189808.4375 109.596207 49513.523438 110.06012 63333.214844 111.552811 51520.027344 114.09166 69138.351562 128.070602 17941082.0 128.089706 81451.304688 142.08606 281786.78125 146.081024 3140408.25 146.092926 89331.351562 150.097549 56005.117188 170.190125 116954.90625 172.205704 4032878.0 184.205933 253426.984375 198.222458 54504.796875 200.123047 54792.253906 210.221344 921182.375 224.236755 202211.90625 228.195648 365808.375 236.236389 495161.4375 238.252563 1151783.125 252.232391 127890.65625 253.263474 1222681.25 253.776581 56037.230469 254.219452 71009.492188 254.247482 3292679.25 254.275192 119130.984375 256.262787 88948.664062 264.232178 104239.632812 271.245361 189068.890625 271.273865 367895.09375 272.257812 873011.75 281.259369 366476.84375 282.242249 6518217.0 299.268677 5839775.5 300.252686 2585533.5 317.202576 284426.46875 317.279388 41440912.0 317.340149 209392.265625 317.356689 317436.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346017 PEPMASS=299.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C18H38N2O/c1-3-4-5-6-7-8-9-10-12-15-19-16-13-11-14-17-20-18(2)21/h19H,3-17H2,1-2H3,(H,20,21) INCHIAUX=IJVNCHLBFUBWPA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346017 SCANS=2990 53.207909 32081.021484 57.07082 44525.144531 60.044991 160661.6875 62.89946 29415.177734 64.879028 28969.087891 65.94825 30777.175781 69.070457 158137.640625 71.086014 45746.285156 72.04142 41971.496094 72.045128 721173.6875 74.824631 91748.773438 74.828201 35823.316406 80.851212 33231.113281 84.081299 43961.417969 86.096992 2722372.0 86.104637 55971.71875 89.794983 30952.720703 91.799492 34328.996094 92.552841 150535.390625 99.567192 35505.054688 112.111801 69937.625 126.090881 48233.824219 128.10704 4269141.5 128.115189 53947.027344 128.120834 62025.804688 133.87265 39665.042969 145.133377 306682.625 172.205582 481822.3125 184.205505 124073.953125 238.253021 137420.265625 240.268204 6362874.5 257.293518 76844.015625 282.279694 44168.269531 284.752441 46003.660156 299.214478 99540.429688 299.235291 351335.625 299.248871 317117.21875 299.305267 46791532.0 299.36145 204855.84375 299.376312 325686.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346018 PEPMASS=299.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C18H38N2O/c1-3-4-5-6-7-8-9-10-12-15-19-16-13-11-14-17-20-18(2)21/h19H,3-17H2,1-2H3,(H,20,21) INCHIAUX=IJVNCHLBFUBWPA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346018 SCANS=2991 55.241409 501284.1875 57.070961 1467915.25 60.045219 3562122.0 62.514778 406827.9375 63.07769 429373.65625 63.51685 533422.75 69.070641 4969763.0 71.086227 1323347.5 72.041283 1054545.625 72.045097 15718688.0 72.049133 687586.3125 74.824722 2933559.75 84.081482 1039914.875 85.101807 1758874.5 86.096962 69879368.0 92.550774 2035283.125 92.606178 520414.625 112.112602 1342756.5 126.023216 507604.78125 128.106979 109387056.0 145.13356 8657107.0 163.413559 579774.75 172.205582 12817307.0 184.205841 4839854.0 224.23645 1232074.25 238.251938 3689226.0 240.268097 174650208.0 240.318924 995352.5625 257.293945 2570031.75 282.277649 924046.8125 297.291168 1054510.125 299.155609 1042652.125 299.195099 1387666.75 299.213776 3535274.75 299.23468 9516946.0 299.249084 9702217.0 299.305176 1425064192.0 299.361816 6607391.0 299.376099 10292930.0 299.395996 3424416.5 299.415924 1673465.5 299.435974 1439682.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346019 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13-21-14(2)18/h15,17H,3-13H2,1-2H3,(H,19,20)/t15-/m0/s1 INCHIAUX=BHMYAOISWFKADE-HNNXBMFYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346019 SCANS=2992 56.05035 2119367.25 57.068192 111848.773438 57.070751 1358843.5 58.065788 191037.71875 60.04517 259747.453125 60.55196 151871.546875 70.029411 159460.703125 70.062187 210312.65625 70.065842 3267318.5 71.086243 1132599.75 74.060608 325169.375 81.591293 87933.773438 83.085869 164310.9375 84.044937 658684.0625 85.101837 1176150.875 87.044724 104043.054688 88.039833 5893785.0 88.045288 247284.515625 90.167976 88063.289062 92.551109 469489.84375 95.350647 93166.75 97.101578 163175.84375 98.096573 136221.015625 102.05529 1559795.625 103.039093 250341.625 106.050056 1009465.1875 116.070663 256453.953125 130.049561 292871.625 131.033829 7339641.5 131.043808 275778.1875 131.649338 123883.929688 138.107895 115704.21875 148.060333 202599.859375 170.190292 407525.5 172.205444 975112.625 196.178955 132067.34375 196.205841 8457907.0 196.390549 107799.460938 200.488861 93999.53125 214.216232 10657157.0 224.200974 744523.5 242.160263 569470.8125 242.21106 82348320.0 242.250763 290853.59375 242.262833 580580.1875 243.277374 146242.9375 256.226654 8109333.0 256.254578 199593.875 260.221619 13981992.0 284.221527 604201.9375 298.607697 105018.585938 302.162384 285182.65625 302.176025 350001.6875 302.232086 52817060.0 302.308807 2381515.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346020 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13-21-14(2)18/h15,17H,3-13H2,1-2H3,(H,19,20)/t15-/m0/s1 INCHIAUX=BHMYAOISWFKADE-HNNXBMFYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346020 SCANS=2993 52.243271 13994.358398 53.010399 13767.753906 54.994049 12990.038086 56.050369 347746.28125 56.422619 15433.878906 57.068531 18133.810547 57.07074 213842.390625 58.06599 24569.765625 60.045101 40214.566406 60.55191 28015.875 64.640823 13437.209961 69.638367 15525.517578 70.02951 24796.070312 70.062134 34867.878906 70.065826 465207.78125 71.086327 171149.28125 74.060631 53639.640625 74.768623 14859.135742 75.556236 19948.894531 75.981956 16692.240234 83.086288 18521.878906 84.04496 78131.929688 84.081512 16149.495117 85.098289 12894.979492 85.101753 145485.375 87.044273 25715.876953 88.039833 811951.5 92.550583 105719.09375 95.010963 15696.979492 97.101501 27520.685547 98.096649 27181.623047 102.055412 203626.78125 103.039146 27362.966797 106.050163 115870.375 116.070747 50878.429688 116.411072 15471.758789 118.362 16145.604492 131.033829 1031361.25 131.043915 39928.652344 148.060135 28439.529297 170.189545 54780.132812 172.205612 92849.875 192.120789 16680.107422 196.205826 1091011.875 214.031509 17033.609375 214.216202 1396275.5 224.201065 124137.828125 242.160263 76723.390625 242.211029 11782528.0 242.250519 42236.945312 242.26268 82908.820312 256.198883 39088.378906 256.226654 1123691.625 260.221619 1988967.75 284.221252 78720.5625 302.231995 7365189.0 302.305664 59300.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016346021 PEPMASS=292.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-13-16-20-17-19(21)18-14-11-10-12-15-18/h10-12,14-15,19-21H,2-9,13,16-17H2,1H3 INCHIAUX=VIVIPDKURSUDPS-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346021 SCANS=2994 52.95248 22289.6875 54.541641 25942.419922 57.068432 21113.583984 57.070789 375974.90625 68.561768 146256.453125 71.086273 282899.0 85.101677 174762.796875 91.054878 47333.433594 91.466553 24017.921875 92.547409 50313.921875 92.553093 106145.960938 93.070221 68330.960938 95.048958 30182.720703 103.05442 145501.5625 105.05954 40879.023438 105.070183 1658847.875 117.010933 25520.587891 117.069839 154686.515625 119.073532 41056.609375 120.063087 46777.203125 120.080887 9255975.0 134.096344 6281996.5 274.137787 61294.074219 274.171753 139386.34375 274.190338 456966.40625 274.202698 317914.96875 274.252441 65154148.0 274.301575 427655.78125 274.314301 505982.875 274.331543 163792.15625 274.349701 70640.828125 274.366699 40873.367188 274.38327 61338.515625 292.194733 115627.265625 292.206696 56380.820312 292.262848 13365944.0 292.33078 104155.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016346022 PEPMASS=292.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-13-16-20-17-19(21)18-14-11-10-12-15-18/h10-12,14-15,19-21H,2-9,13,16-17H2,1H3 INCHIAUX=VIVIPDKURSUDPS-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346022 SCANS=2995 51.584099 331803.59375 57.070789 3996990.5 62.64378 302006.0625 68.561813 1619885.5 71.086311 3274819.5 85.101723 1779071.0 91.054848 811511.875 92.55146 1352782.0 93.070343 1025583.5625 103.054138 2160939.75 105.070221 19869398.0 113.33432 325523.34375 117.069878 1665456.875 120.063301 550666.5 120.080902 107889448.0 121.861389 360244.46875 134.096359 69826184.0 143.111862 361810.4375 172.20636 586727.0 205.702972 406779.1875 211.903427 333055.59375 274.120483 532159.9375 274.155243 803741.5 274.172974 1443692.75 274.190765 4677896.0 274.203033 3852648.75 274.252441 634239168.0 274.302094 3435364.75 274.314392 4419233.5 274.332092 1438881.0 274.366821 593220.6875 292.262848 108015048.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346023 PEPMASS=296.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C13H30NO4P/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-18-19(15,16)17/h14H,2-13H2,1H3,(H2,15,16,17) INCHIAUX=ATRNTAJWMKWJEU-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346023 SCANS=2996 55.055149 7940.616699 56.050671 4875.822754 57.058498 7900.241211 57.07069 116436.78125 57.073231 8957.941406 58.06599 118826.96875 66.857193 5261.366211 69.070267 6907.789551 70.156387 5095.410156 71.086197 72249.65625 74.048187 6309.149414 83.086082 10159.626953 84.082314 7147.220703 85.101784 56094.507812 91.520981 5572.983887 92.547409 8729.257812 92.553017 26687.525391 95.437508 5699.89209 96.754189 4439.955566 97.101768 8317.944336 97.270538 4625.691406 104.196289 5136.888672 109.077118 7190.492188 120.080994 8120.144043 120.455841 6141.269531 121.08461 12430.354492 125.106903 12296.121094 139.157684 5463.235352 139.893234 4778.568359 176.090759 5914.966309 181.106674 10527.589844 196.888611 7124.683594 198.118942 8470.874023 198.132965 5065.600098 198.137924 5041.662598 198.151459 16174.43457 198.161057 29800.498047 198.17247 51472.726562 198.183167 158788.890625 198.191864 97161.601562 198.221466 21712806.0 198.251816 131038.757812 198.259521 136659.125 198.27092 54356.105469 198.281326 21338.128906 198.294067 18460.291016 198.300812 19468.707031 199.566727 7860.25293 199.585388 7684.960449 212.10318 18596.173828 236.109406 10896.422852 275.240631 58157.0 275.742035 29528.451172 296.128632 20903.666016 296.144043 7786.541504 296.198029 2709272.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346024 PEPMASS=340.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C14H30NO6P/c1-2-3-4-5-6-7-8-9-10-11-15-13(14(16)17)12-21-22(18,19)20/h13,15H,2-12H2,1H3,(H,16,17)(H2,18,19,20)/t13-/m0/s1 INCHIAUX=DBGKYVFIMFECMM-ZDUSSCGKSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346024 SCANS=2997 56.05032 44691.855469 57.070709 17625.839844 58.065681 4847.52002 58.927349 2443.124756 60.551552 5727.729004 70.029823 4785.45752 70.065849 76966.179688 71.086166 19755.212891 83.085716 3234.933594 84.045059 16429.603516 85.101669 17361.173828 88.039818 95110.539062 91.963448 2744.856201 92.547951 4270.950684 92.554153 7571.392578 100.847359 2689.520996 102.055367 30501.041016 110.684883 2609.1604 124.937309 11048.15332 142.947784 8138.052734 170.189896 4973.681641 196.187393 5443.048828 196.205826 162703.03125 223.110733 2998.500732 224.200546 19477.054688 242.159988 18171.166016 242.210983 2631572.25 242.25087 7852.756348 242.262802 18883.962891 272.081146 3414.826904 294.183228 11548.47168 320.259064 3584.003906 322.153046 3446.373779 322.264709 49456.574219 340.187927 219740.65625 340.274292 6493.74707 340.355103 5649.087891 340.392944 35178.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016346025 PEPMASS=340.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C14H30NO6P/c1-2-3-4-5-6-7-8-9-10-11-15-13(14(16)17)12-21-22(18,19)20/h13,15H,2-12H2,1H3,(H,16,17)(H2,18,19,20)/t13-/m0/s1 INCHIAUX=DBGKYVFIMFECMM-ZDUSSCGKSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346025 SCANS=2998 53.125839 8927.851562 53.136951 8784.366211 53.79068 7865.10498 55.055248 10157.102539 56.05035 206513.25 57.070702 87661.6875 58.065811 15214.060547 60.551411 27634.314453 69.013947 9082.364258 69.070396 8660.62207 70.029472 15457.739258 70.065849 386234.5625 71.086281 80221.734375 74.060478 12074.158203 83.086342 10173.742188 84.04493 67307.304688 85.101807 76439.84375 88.039848 441899.78125 92.549713 34467.492188 95.085487 10310.588867 97.101387 17830.619141 98.096512 9377.880859 102.049278 11447.774414 102.055344 161224.15625 108.147636 11371.941406 110.028343 8526.901367 113.915718 8577.023438 124.937248 38602.203125 142.947861 21702.435547 150.30687 9964.984375 152.834412 9108.027344 168.173676 12048.306641 170.190399 36180.429688 196.178925 11670.250977 196.205841 796513.6875 196.225021 9504.046875 224.201355 85820.148438 242.144302 30891.179688 242.160187 86489.140625 242.21106 12520615.0 242.25145 40121.808594 242.263 93392.335938 244.050812 10686.422852 294.182861 75089.71875 322.152313 22357.298828 322.264404 36639.757812 340.187958 1007842.4375 340.273346 17985.1875 340.393799 34884.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016346026 PEPMASS=362.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C14H30NO6P/c1-2-3-4-5-6-7-8-9-10-11-15-13(14(16)17)12-21-22(18,19)20/h13,15H,2-12H2,1H3,(H,16,17)(H2,18,19,20)/t13-/m0/s1 INCHIAUX=DBGKYVFIMFECMM-ZDUSSCGKSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346026 SCANS=2999 53.653938 9370.262695 55.46624 8043.276367 57.98888 8763.3125 71.522667 8862.62207 77.51506 9305.676758 85.907852 8522.144531 90.97718 404099.0625 92.548637 21509.619141 92.554703 20331.931641 120.966263 3581448.0 120.984238 29465.697266 130.539276 8848.583984 138.976517 75363.578125 158.963867 393794.1875 198.221436 166469.265625 208.20314 20444.814453 220.203323 196100.765625 226.0448 247620.828125 226.951157 126911.664062 236.198471 57467.386719 238.213577 329360.6875 238.236755 17739.701172 242.210754 136898.59375 264.134186 32800.664062 264.170715 66465.96875 264.193024 4498178.5 282.204529 19774.699219 305.220398 19469.941406 362.170349 395826.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346027 PEPMASS=354.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C15H32NO6P/c1-3-4-5-6-7-8-9-10-11-12-16-14(15(17)18)13(2)22-23(19,20)21/h13-14,16H,3-12H2,1-2H3,(H,17,18)(H2,19,20,21)/t13-,14+/m1/s1 INCHIAUX=WKUOPTXPUCWGJH-KGLIPLIRSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346027 SCANS=3000 56.048038 35570.71875 56.050369 438181.375 57.070751 747344.375 58.06596 66036.171875 58.1273 38674.75 60.271049 32464.654297 61.30669 39183.960938 64.055382 120009.390625 64.058273 42169.832031 69.070457 34593.632812 70.065811 262544.96875 71.086166 691518.625 72.08139 393927.84375 74.060364 33707.65625 83.085838 130956.023438 84.044861 73377.710938 84.081253 111587.1875 85.097313 58932.558594 85.101669 612966.8125 87.311859 39459.613281 88.076393 234111.59375 92.553642 193518.453125 96.242462 38230.632812 96.764389 40301.679688 97.101318 108452.921875 98.060417 310719.25 99.117126 51555.335938 102.055267 1756218.0 112.112061 94582.25 116.070717 2205714.75 116.077827 41217.683594 125.385262 46064.046875 126.127724 50389.378906 170.189743 125060.132812 182.190506 63961.867188 200.201248 98938.164062 210.221268 6457197.5 212.237167 414040.34375 228.232651 212894.625 238.216064 4326775.5 256.153809 148034.390625 256.171112 447135.4375 256.182098 432299.8125 256.226562 59127080.0 256.271362 238227.71875 256.28299 422592.90625 256.314941 71159.539062 308.197815 86919.171875 354.167969 32579.246094 354.203339 2354836.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346028 PEPMASS=376.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C15H32NO6P/c1-3-4-5-6-7-8-9-10-11-12-16-14(15(17)18)13(2)22-23(19,20)21/h13-14,16H,3-12H2,1-2H3,(H,17,18)(H2,19,20,21)/t13-,14+/m1/s1 INCHIAUX=WKUOPTXPUCWGJH-KGLIPLIRSA-N PUBMED=Undecanal_Amine_batch3_P3_A11.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346028 SCANS=3001 57.07053 35845.664062 65.289337 37225.527344 69.551193 50248.890625 73.767838 36737.359375 85.658279 36844.304688 92.548477 66216.976562 92.554573 105546.617188 93.551537 39308.996094 100.091698 37856.769531 102.054916 73139.5625 116.070343 69844.609375 120.966187 3443589.75 120.973427 53329.507812 120.975258 95781.914062 181.664154 39898.6875 210.222183 220500.0 212.237122 402772.84375 222.219162 618301.9375 234.218613 778301.0 238.215836 159745.40625 250.213898 366328.15625 252.229263 8441958.0 256.226715 1366443.0 278.145172 191247.265625 278.208557 32199392.0 278.272461 208181.28125 319.235413 75411.46875 376.18515 3336663.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346029 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-4-5-6-7-8-9-10-11-12-13-16-15(2,3)14(17)18/h16H,4-13H2,1-3H3,(H,17,18) INCHIAUX=KHGIVDNPHQUFHR-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346029 SCANS=3002 53.058491 12268.378906 57.070728 123253.796875 58.065971 163639.75 58.386009 7765.083984 64.294769 6814.852051 64.559227 22940.589844 69.033928 9124.575195 71.086189 89585.765625 72.081253 7838.901855 75.026367 9738.856445 76.567719 6284.908203 79.543419 8083.536621 85.101723 68361.429688 86.060577 411158.46875 86.096786 9058.370117 87.044563 382478.4375 92.547897 14687.241211 92.554008 26712.867188 104.0709 134068.765625 117.263039 8409.662109 132.156113 8875.420898 156.174301 29044.193359 157.17804 39443.984375 172.20578 361948.375 172.217957 8088.047852 172.220993 14505.979492 198.220901 39552.371094 212.194565 46203.503906 212.2043 36097.117188 212.236938 7087999.0 212.279388 40896.449219 212.316727 13183.948242 240.231674 132172.96875 258.154877 16559.683594 258.169647 29976.130859 258.185455 85847.859375 258.197571 48509.992188 258.242462 10957562.0 258.287292 52210.925781 258.299713 65955.179688 258.348816 11088.256836 END IONS BEGIN IONS TITLE=CCMSLIB00016346030 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-4-5-6-7-8-9-10-11-12-13-16-15(2,3)14(17)18/h16H,4-13H2,1-3H3,(H,17,18) INCHIAUX=KHGIVDNPHQUFHR-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346030 SCANS=3003 53.05835 4119.723633 53.066429 1983.831665 57.068581 2400.3396 57.070759 20596.136719 58.063381 3749.894287 58.065948 39454.324219 64.55941 5336.931641 64.56266 2928.501221 71.086029 12974.728516 72.081482 4266.117676 85.101837 15908.466797 86.060608 32052.876953 86.096687 9796.595703 87.02668 4269.276367 87.044571 25510.228516 89.042824 2657.642822 92.549057 4494.356445 92.554047 5287.515137 104.070908 32121.824219 114.091148 7051.121094 131.118134 12351.388672 156.17424 21498.150391 157.178009 24542.166016 172.205734 43041.558594 198.160065 5552.175293 198.221542 4942.225098 199.144165 5403.101562 212.18338 3534.12207 212.19458 11192.870117 212.204208 9991.097656 212.236954 1920596.0 212.279129 12415.487305 212.31662 3022.195068 240.231903 12010.162109 258.184692 21488.179688 258.197418 7969.114258 258.242462 2275807.75 258.28775 13041.269531 258.298889 17885.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016346031 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-12-15-18-17(16(19)20)13-10-11-14-17/h18H,2-15H2,1H3,(H,19,20) INCHIAUX=RWZAYCKHWFIPJS-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346031 SCANS=3004 50.66642 14088.919922 56.747551 13860.522461 57.070759 161597.921875 59.56213 68849.875 67.055183 62651.5625 69.070641 19545.412109 71.063232 48165.28125 71.086311 125315.90625 72.081467 46515.296875 74.25975 18308.589844 84.076263 41261.640625 84.081306 824078.4375 85.101723 109963.773438 86.873466 18283.253906 88.186592 16090.1875 92.553917 32338.964844 97.101646 29016.132812 98.096687 47568.332031 99.899223 17864.958984 112.075577 27908.802734 113.060051 18107.236328 114.091469 57698.0 128.143539 33813.839844 130.086227 168939.390625 172.205658 721840.375 192.474564 19342.109375 226.252411 103757.0625 238.174515 34075.703125 238.202316 198562.421875 238.212448 174014.953125 238.252502 29862616.0 238.291824 134215.78125 238.30278 214743.015625 238.31694 76397.039062 243.278854 54555.964844 266.24704 194537.125 284.173248 50504.445312 284.191986 140440.71875 284.207489 73547.789062 284.257782 22189438.0 284.310059 124596.554688 284.323517 182503.125 285.289978 187211.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016346032 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-12-15-18-17(16(19)20)13-10-11-14-17/h18H,2-15H2,1H3,(H,19,20) INCHIAUX=RWZAYCKHWFIPJS-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346032 SCANS=3005 51.553741 15437.12793 55.23975 14147.407227 57.070751 88830.585938 59.562092 41634.882812 59.929409 16497.117188 63.098202 18983.052734 67.055183 29029.740234 71.063164 37414.503906 71.086143 66725.703125 84.081306 403767.0625 85.101593 49153.59375 89.167809 19018.298828 92.550583 116314.507812 119.227791 18879.742188 130.086594 102209.4375 159.53952 18675.287109 172.205475 358350.1875 172.219513 36296.265625 238.202698 100979.359375 238.252457 15218495.0 238.29129 94534.03125 238.302444 98933.054688 266.24765 125766.90625 284.257782 11880955.0 284.322357 92691.382812 284.341034 28478.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016346033 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-15-13(12-18)14(16)17/h13,15,18H,2-12H2,1H3,(H,16,17) INCHIAUX=QRNOEXYJNLCNAV-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346033 SCANS=3006 52.917561 7622.117676 57.0681 13942.058594 57.070709 187668.421875 58.995811 63178.046875 69.04879 12001.329102 71.08622 156354.4375 76.022293 67199.265625 85.069313 9527.895508 85.1017 125240.234375 86.990387 215482.890625 88.039642 11699.490234 90.037613 84239.570312 92.552887 18367.554688 100.86142 10544.008789 105.000778 286088.15625 119.447594 9005.4375 122.027046 137832.34375 130.545135 8746.131836 140.54866 8094.552246 172.205643 1647892.5 184.20578 189721.453125 196.205338 27044.71875 204.177643 21222.716797 222.501648 9010.353516 230.193283 2368210.25 242.210846 220393.6875 247.053833 9754.680664 258.187714 12314.883789 276.135345 37119.75 276.198669 5368395.0 276.234009 18903.691406 276.314392 17815.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016346034 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-2-3-4-5-6-7-8-9-10-11-15-13(12-18)14(16)17/h13,15,18H,2-12H2,1H3,(H,16,17) INCHIAUX=QRNOEXYJNLCNAV-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346034 SCANS=3007 52.297951 4627.537598 56.05024 7144.018066 57.070728 449206.96875 57.073441 10794.436523 58.993301 6747.131836 58.995811 63342.328125 69.048401 6332.200684 70.065742 5869.130859 71.086227 291495.9375 72.08149 369423.90625 72.085617 13902.936523 73.084351 8012.390625 76.022163 84047.695312 85.101723 206616.75 86.990433 171446.84375 88.039467 11490.22168 90.032608 7337.861328 90.037758 78987.164062 92.550949 8069.158691 95.617958 5403.602051 97.076073 6392.960449 104.993599 11253.305664 105.000717 256052.875 105.07029 12227.291992 107.845123 6922.928711 110.078842 5878.930176 122.027077 123989.15625 172.175095 9020.24707 172.205673 1519999.75 184.205643 182950.984375 188.105774 14349.530273 190.84137 6238.726074 196.206314 18053.474609 199.228714 39344.695312 204.177719 21767.603516 206.253113 6144.441895 214.253128 18054.164062 226.252487 372979.46875 226.285248 8437.621094 227.255814 31200.830078 230.146271 15453.646484 230.193329 2166184.0 242.210938 200144.0 243.279007 8048.853516 244.1689 18333.779297 258.189087 11988.226562 270.679169 6423.467285 276.135437 28451.480469 276.198761 4648165.0 276.234253 13865.328125 276.247925 64395.066406 276.263214 38827.167969 276.31485 1513937.0 276.792389 5858.079102 276.816498 269218.34375 276.846771 11299.291992 296.826324 12946.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016346035 PEPMASS=229.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCN INCHI=InChI=1S/C14H32N2/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15/h16H,2-15H2,1H3 INCHIAUX=AZWCBSZZELLHMG-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346035 SCANS=3008 53.05846 141031.640625 57.070961 102434.390625 57.314819 127032.21875 58.065941 2960561.0 68.375313 58091.003906 71.086014 92575.171875 72.081261 230351.515625 75.055298 58509.074219 78.028717 56058.878906 80.330467 56179.636719 92.554008 191091.234375 98.705833 70712.46875 116.452209 63091.6875 119.416206 68637.273438 124.147331 64217.339844 131.706635 61547.214844 172.205688 631872.875 184.189743 124601.710938 184.205658 2008102.25 198.221756 131258.234375 212.194046 456426.40625 212.236816 62119204.0 212.278168 377885.5 217.020294 65352.699219 229.215775 384751.59375 229.225861 244392.96875 229.263351 53825496.0 229.310043 365365.46875 229.336975 90349.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016346036 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C19H40N4O2/c1-4-5-6-7-8-9-10-11-12-15-22-17(18(24)25)14-13-16-23-19(20-2)21-3/h17,22H,4-16H2,1-3H3,(H,24,25)(H2,20,21,23)/t17-/m0/s1 INCHIAUX=QXQSVEHSLMGPTE-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346036 SCANS=3009 52.969681 105050.617188 56.562351 99837.601562 57.070789 288369.78125 61.702831 96081.398438 70.062042 298058.03125 70.065842 5548381.5 71.061111 1082606.875 71.086197 283967.71875 72.044983 191588.4375 72.081467 1492017.375 84.081337 283498.25 85.076607 133558.546875 88.08744 28456554.0 88.09877 168605.046875 88.105377 141225.921875 89.328812 242288.625 92.553146 198981.171875 97.022827 115656.5625 97.076347 922697.75 98.060577 685463.9375 99.22863 109073.703125 113.071121 2660653.0 116.070747 1551794.875 128.070572 216630.203125 140.117538 600038.9375 141.065506 363097.96875 141.102051 1468841.625 142.133713 3410819.75 158.114563 152998.0 158.118393 271595.28125 158.128571 22955380.0 168.113007 323346.59375 172.205627 2348449.25 186.123428 2312812.5 224.191101 167363.796875 224.236908 22912686.0 226.206802 241564.765625 226.252518 38480340.0 242.248459 276280.28125 251.247696 811425.3125 252.232269 394814.625 266.258484 214510.65625 267.242828 821184.125 268.227173 370917.8125 268.274323 7515376.0 268.303864 266349.46875 269.258331 5654557.0 270.182312 382351.375 270.242279 54191452.0 277.289673 125656.164062 287.269257 329835.84375 295.237762 500227.8125 312.226807 256943.453125 312.264008 10111556.0 313.332245 2650191.5 339.311432 540897.3125 357.228973 799036.75 357.321716 122353632.0 357.392822 678283.9375 357.414459 725892.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346037 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C19H40N4O2/c1-4-5-6-7-8-9-10-11-12-15-22-17(18(24)25)14-13-16-23-19(20-2)21-3/h17,22H,4-16H2,1-3H3,(H,24,25)(H2,20,21,23)/t17-/m0/s1 INCHIAUX=QXQSVEHSLMGPTE-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346037 SCANS=3010 52.31514 176271.78125 57.07082 191545.109375 67.046127 204502.546875 70.065804 5680559.5 71.060829 803699.875 72.081459 1606368.25 84.081123 484007.28125 88.087433 25974346.0 88.092491 400419.375 89.329529 283656.40625 92.550194 1101695.25 97.035454 207659.671875 97.076408 1184647.0 98.060432 807675.4375 113.071022 3710754.25 116.07093 1804046.25 140.117859 715301.5625 141.102081 1556854.0 141.125412 251593.96875 142.133774 2669136.0 147.401596 227014.34375 158.128555 22713870.0 172.205643 2591578.5 186.123322 1944395.75 224.236893 26801794.0 224.260056 337348.875 226.252502 40238940.0 226.688156 260178.03125 251.247528 1050501.75 252.231552 447059.90625 266.258514 295545.375 267.242615 769149.625 268.274261 5991744.5 269.229797 383131.0 269.25827 5734022.5 270.242249 53910056.0 287.268433 325571.5625 312.232758 319946.9375 312.263977 10327416.0 312.292145 322050.84375 313.332458 2848251.75 339.312775 683053.5625 357.230347 688679.9375 357.321655 135383664.0 357.414551 914770.0625 361.351501 264884.8125 362.495422 235253.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016346038 PEPMASS=379.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Undecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C19H40N4O2/c1-4-5-6-7-8-9-10-11-12-15-22-17(18(24)25)14-13-16-23-19(20-2)21-3/h17,22H,4-16H2,1-3H3,(H,24,25)(H2,20,21,23)/t17-/m0/s1 INCHIAUX=QXQSVEHSLMGPTE-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346038 SCANS=3011 51.761101 1833.653809 53.881359 1947.2948 65.092308 2115.46582 65.558342 2020.231567 77.468277 2086.271729 92.549271 2457.335205 103.009193 2232.990234 135.05278 4319.586914 177.077301 2621.587646 190.095154 14594.000977 208.105865 4043.420898 224.236481 2963.19458 246.219254 5794.100586 264.229431 7604.313965 278.445801 2598.736084 291.240143 57306.734375 292.22406 268600.375 309.254059 3365.714355 316.236145 6655.995605 334.245728 115232.609375 361.292969 105347.914062 362.276978 7025.006836 379.221222 7232.961914 379.303558 195367.84375 379.380157 7558.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016346039 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C19H40N4O2/c1-4-5-6-7-8-9-10-11-12-16-23(3)19(21-2)22-15-13-14-17(20)18(24)25/h17H,4-16,20H2,1-3H3,(H,21,22)(H,24,25)/t17-/m0/s1 INCHIAUX=WWGKGXDWSFBNNI-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346039 SCANS=3012 52.969681 105050.617188 56.562351 99837.601562 57.070789 288369.78125 61.702831 96081.398438 70.062042 298058.03125 70.065842 5548381.5 71.061111 1082606.875 71.086197 283967.71875 72.044983 191588.4375 72.081467 1492017.375 84.081337 283498.25 85.076607 133558.546875 88.08744 28456554.0 88.09877 168605.046875 88.105377 141225.921875 89.328812 242288.625 92.553146 198981.171875 97.022827 115656.5625 97.076347 922697.75 98.060577 685463.9375 99.22863 109073.703125 113.071121 2660653.0 116.070747 1551794.875 128.070572 216630.203125 140.117538 600038.9375 141.065506 363097.96875 141.102051 1468841.625 142.133713 3410819.75 158.114563 152998.0 158.118393 271595.28125 158.128571 22955380.0 168.113007 323346.59375 172.205627 2348449.25 186.123428 2312812.5 224.191101 167363.796875 224.236908 22912686.0 226.206802 241564.765625 226.252518 38480340.0 242.248459 276280.28125 251.247696 811425.3125 252.232269 394814.625 266.258484 214510.65625 267.242828 821184.125 268.227173 370917.8125 268.274323 7515376.0 268.303864 266349.46875 269.258331 5654557.0 270.182312 382351.375 270.242279 54191452.0 277.289673 125656.164062 287.269257 329835.84375 295.237762 500227.8125 312.226807 256943.453125 312.264008 10111556.0 313.332245 2650191.5 339.311432 540897.3125 357.228973 799036.75 357.321716 122353632.0 357.392822 678283.9375 357.414459 725892.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346040 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C19H40N4O2/c1-4-5-6-7-8-9-10-11-12-16-23(3)19(21-2)22-15-13-14-17(20)18(24)25/h17H,4-16,20H2,1-3H3,(H,21,22)(H,24,25)/t17-/m0/s1 INCHIAUX=WWGKGXDWSFBNNI-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346040 SCANS=3013 52.31514 176271.78125 57.07082 191545.109375 67.046127 204502.546875 70.065804 5680559.5 71.060829 803699.875 72.081459 1606368.25 84.081123 484007.28125 88.087433 25974346.0 88.092491 400419.375 89.329529 283656.40625 92.550194 1101695.25 97.035454 207659.671875 97.076408 1184647.0 98.060432 807675.4375 113.071022 3710754.25 116.07093 1804046.25 140.117859 715301.5625 141.102081 1556854.0 141.125412 251593.96875 142.133774 2669136.0 147.401596 227014.34375 158.128555 22713870.0 172.205643 2591578.5 186.123322 1944395.75 224.236893 26801794.0 224.260056 337348.875 226.252502 40238940.0 226.688156 260178.03125 251.247528 1050501.75 252.231552 447059.90625 266.258514 295545.375 267.242615 769149.625 268.274261 5991744.5 269.229797 383131.0 269.25827 5734022.5 270.242249 53910056.0 287.268433 325571.5625 312.232758 319946.9375 312.263977 10327416.0 312.292145 322050.84375 313.332458 2848251.75 339.312775 683053.5625 357.230347 688679.9375 357.321655 135383664.0 357.414551 914770.0625 361.351501 264884.8125 362.495422 235253.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016346041 PEPMASS=379.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Undecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C19H40N4O2/c1-4-5-6-7-8-9-10-11-12-16-23(3)19(21-2)22-15-13-14-17(20)18(24)25/h17H,4-16,20H2,1-3H3,(H,21,22)(H,24,25)/t17-/m0/s1 INCHIAUX=WWGKGXDWSFBNNI-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346041 SCANS=3014 51.761101 1833.653809 53.881359 1947.2948 65.092308 2115.46582 65.558342 2020.231567 77.468277 2086.271729 92.549271 2457.335205 103.009193 2232.990234 135.05278 4319.586914 177.077301 2621.587646 190.095154 14594.000977 208.105865 4043.420898 224.236481 2963.19458 246.219254 5794.100586 264.229431 7604.313965 278.445801 2598.736084 291.240143 57306.734375 292.22406 268600.375 309.254059 3365.714355 316.236145 6655.995605 334.245728 115232.609375 361.292969 105347.914062 362.276978 7025.006836 379.221222 7232.961914 379.303558 195367.84375 379.380157 7558.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016346042 PEPMASS=405.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C19H36N2O5S/c1-2-3-4-5-6-7-8-9-10-13-20-15(18(23)24)11-12-17(22)21-16(14-27)19(25)26/h15-16,20,27H,2-14H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=QKWZZCDCDSTNOL-HOTGVXAUSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346042 SCANS=3015 57.070831 247207.921875 70.065773 72926.476562 71.054138 86944.328125 71.086243 191523.171875 76.022186 156659.09375 78.058144 32684.947266 79.608627 27030.929688 82.293709 29128.876953 84.044952 2975199.25 84.04882 60268.359375 84.050117 80129.070312 85.028969 118775.054688 85.101761 214502.6875 86.060547 61881.875 86.990402 142839.21875 92.553726 42757.847656 98.060417 3571970.5 101.232788 28429.923828 101.307961 38312.527344 102.055367 182831.875 104.290176 29745.275391 105.000816 324720.46875 115.930977 27899.332031 122.027153 967873.6875 128.796844 29789.869141 130.049835 13086674.0 139.312332 34690.144531 142.032059 1866442.5 144.123627 31197.292969 170.026642 67308.25 171.601959 31099.78125 172.205841 333038.59375 188.037384 5433568.5 210.221542 950968.125 216.032242 623172.6875 222.221191 34731.296875 234.042709 8887079.0 237.197357 29803.363281 238.21608 10240928.0 238.265427 47425.542969 256.226471 998052.6875 284.155701 196085.0 284.171204 115008.476562 284.221466 27423928.0 284.286926 176571.03125 302.231506 670571.9375 325.242737 53888.511719 341.224548 142852.234375 359.235535 2204896.75 359.281342 69223.71875 387.230988 447995.375 405.129486 134666.09375 405.151855 92482.09375 405.241058 19706620.0 405.35141 151822.046875 405.383179 55527.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016346043 PEPMASS=405.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C19H36N2O5S/c1-2-3-4-5-6-7-8-9-10-13-20-15(18(23)24)11-12-17(22)21-16(14-27)19(25)26/h15-16,20,27H,2-14H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=QKWZZCDCDSTNOL-HOTGVXAUSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346043 SCANS=3016 57.07074 1618368.25 58.995911 356883.28125 70.065819 685179.4375 71.054062 381829.09375 71.086304 1053508.875 76.022141 1205819.0 84.044907 20015220.0 84.048882 315495.75 84.050179 392166.21875 85.02887 738444.75 85.10154 1075445.0 86.060677 390375.6875 86.990334 995616.4375 88.039787 204444.765625 90.710197 178886.65625 92.550819 673316.5 98.060379 23635066.0 98.065773 370069.5625 101.308083 281526.71875 102.055183 1545754.5 105.000847 2180617.5 105.269157 173491.28125 111.658463 220868.65625 112.039711 265050.59375 114.03746 193610.859375 122.027122 5907941.0 126.036522 243008.453125 130.049774 83387824.0 130.06955 421586.625 142.031967 12838813.0 158.079727 176122.4375 170.026581 652178.25 172.205566 2123844.5 172.73027 182050.984375 188.037277 34934676.0 193.630905 191373.734375 206.046844 251263.015625 210.221359 5819913.5 216.032043 3771369.75 234.042618 57132100.0 234.090317 309156.0625 238.215973 65795124.0 256.201996 333275.28125 256.226379 3627542.25 284.155457 1232909.5 284.170746 553832.1875 284.221344 173157472.0 284.273254 1172554.375 284.286652 1224865.0 284.304688 454187.53125 302.231842 4587813.0 325.248322 276700.125 341.224609 841190.5 359.235474 14662722.0 387.22995 1875898.875 405.129181 783636.875 405.240906 131947384.0 405.350708 1010127.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346044 PEPMASS=405.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C19H36N2O5S/c1-2-3-4-5-6-7-8-9-10-13-20-15(18(23)24)11-12-17(22)21-16(14-27)19(25)26/h15-16,20,27H,2-14H2,1H3,(H,21,22)(H,23,24)(H,25,26)/t15-,16-/m0/s1 INCHIAUX=QKWZZCDCDSTNOL-HOTGVXAUSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:4579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346044 SCANS=3017 55.951691 1826.512817 57.85791 2126.559082 58.359459 1977.353271 58.983452 1939.740479 64.3358 2018.95459 67.863708 2069.236084 67.953819 2060.476807 76.328194 2374.748291 84.044868 24688.263672 89.267517 2388.873779 92.548531 2291.23999 92.553574 2524.993408 98.054932 3579.860352 98.06044 28287.626953 122.026917 4609.605469 130.040192 5138.447266 130.04985 94429.382812 134.968643 2263.443604 136.333389 2526.302979 142.031876 11429.181641 188.037537 37699.394531 210.2211 3734.975098 216.032776 3528.73999 234.04277 58238.3125 238.215973 78123.601562 238.240067 5794.48584 256.226959 5725.325195 277.21579 5022.895508 284.197296 4372.386719 284.221466 216716.953125 302.228485 4717.953125 347.111725 2656.781982 359.235199 16076.516602 387.223053 2658.057373 404.728912 3629.984375 405.240845 172690.8125 405.295898 5886.024414 END IONS BEGIN IONS TITLE=CCMSLIB00016346045 PEPMASS=334.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C17H35NO5/c1-2-3-4-5-6-7-8-9-10-11-18-14(12-19)16(22)17(23)15(21)13-20/h12,14-18,20-23H,2-11,13H2,1H3/t14-,15+,16+,17+/m0/s1 INCHIAUX=HDKKKXAFWKYDAJ-YLFCFFPRSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346045 SCANS=3018 53.734669 15839.520508 56.050282 24135.90625 56.553299 18058.109375 57.070808 288609.03125 58.065819 24888.882812 60.045261 106970.09375 66.168556 17448.519531 68.050278 40953.460938 69.034027 70759.09375 69.070396 18741.271484 70.065826 52435.109375 71.086258 280909.8125 72.041267 29089.617188 72.045082 483124.84375 72.667343 17494.363281 74.060791 129430.90625 79.05999 64672.378906 79.064217 25398.279297 81.034119 28983.050781 82.684631 19435.443359 83.049294 25666.646484 83.085876 26074.021484 84.045021 139536.578125 85.028908 330140.5 85.101646 222908.3125 86.060623 277936.375 87.044678 20637.492188 92.551224 81179.039062 96.044693 60149.324219 97.028839 119302.328125 97.101303 31153.164062 98.060364 206222.859375 99.044281 75907.585938 102.055023 54695.4375 108.044411 25591.115234 109.028412 41862.066406 109.101288 21952.585938 110.060226 55117.035156 111.044258 22691.861328 112.075729 41738.683594 114.055023 41286.410156 115.039337 36065.089844 116.070183 29921.550781 126.054993 204856.625 127.038933 141120.21875 128.070465 35086.675781 140.070526 90931.320312 143.057175 48446.578125 144.06543 153762.9375 158.081085 175700.71875 162.076126 130586.007812 170.190125 166172.828125 172.205658 710771.6875 176.091537 284010.6875 182.189682 69645.179688 184.205688 519551.25 198.221176 142905.125 200.200363 42659.324219 208.205933 57008.800781 210.22113 721802.0625 212.199799 149779.4375 214.216202 3070850.5 220.206024 30897.386719 222.221405 168858.3125 224.20076 61537.898438 224.237396 50046.441406 226.216049 5438842.5 228.230499 25582.990234 234.220978 119455.476562 236.200531 31905.535156 238.215881 1339671.25 240.231552 262290.375 242.210693 82403.234375 244.226883 99214.03125 244.816238 26699.091797 250.189224 37939.714844 250.215912 1144995.5 250.242813 31706.900391 251.224411 46596.527344 252.231888 445540.21875 254.210785 148378.609375 256.226471 298834.15625 262.216553 102081.210938 268.227081 348304.375 270.242126 191186.796875 280.195435 36217.84375 280.226471 795315.4375 280.250427 15731.458984 286.236603 46092.007812 298.23703 3056573.0 316.104889 38287.765625 316.127899 42177.503906 316.149353 71180.398438 316.170624 229647.375 316.185822 145956.015625 316.24762 33093068.0 316.308411 248652.515625 316.323792 225302.109375 316.346008 84206.632812 316.411713 41174.5 318.990295 31468.533203 334.258026 4363819.5 343.783325 26879.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016346046 PEPMASS=334.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C17H35NO5/c1-2-3-4-5-6-7-8-9-10-11-18-14(12-19)16(22)17(23)15(21)13-20/h12,14-18,20-23H,2-11,13H2,1H3/t14-,15+,16+,17+/m0/s1 INCHIAUX=HDKKKXAFWKYDAJ-YLFCFFPRSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346046 SCANS=3019 52.03009 277276.71875 57.070129 1652318.625 58.668869 235467.0 59.880619 231809.328125 60.044708 763161.4375 66.129333 244979.140625 67.138672 294140.78125 67.880638 276145.5 68.632423 286601.34375 69.033577 429189.125 70.065224 654392.75 71.086311 1891314.0 72.045059 3068278.5 74.060173 694412.5625 79.060547 540775.125 81.033012 370786.03125 83.085739 352795.25 84.044273 716040.375 85.02887 2097785.5 85.101562 1496203.25 86.060371 1929989.0 91.149483 319446.4375 92.549454 1437610.25 96.044342 524914.6875 97.02829 562331.5 98.060333 1665692.375 99.043762 417786.40625 108.044228 437261.0 112.075256 337682.0625 114.054237 330514.5 126.054047 1142849.5 127.037933 890895.375 140.06955 519234.03125 144.064789 1319662.125 158.080109 1297541.125 162.0755 728562.0625 170.189255 1057659.0 172.205521 4541089.5 176.091354 1611800.75 182.189331 646836.0 184.205856 3698025.0 198.220856 779266.8125 200.198486 613775.4375 208.20636 427627.59375 210.2211 4736214.0 212.199951 1720752.125 214.216187 19402764.0 220.20488 668425.3125 222.220398 1150244.5 224.200104 544552.375 226.216064 34758320.0 226.23494 556181.1875 234.220917 982785.4375 238.215973 7757935.0 240.231781 1639244.625 242.210159 515739.4375 244.225082 491295.71875 250.21582 6702252.5 251.223907 431605.59375 252.23172 3409565.75 254.209732 704443.3125 256.227356 2272646.25 268.226196 2150108.75 269.248993 353960.09375 270.241547 1191205.125 280.226685 5840516.0 298.202118 666503.625 298.236969 21222722.0 316.171112 1854041.125 316.186157 1275469.75 316.247589 239560464.0 316.308899 1397027.875 316.324005 1757844.0 334.258057 46349872.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346047 PEPMASS=462.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C21H39N3O6S/c1-2-3-4-5-6-7-8-9-10-13-22-16(21(29)30)11-12-18(25)24-17(15-31)20(28)23-14-19(26)27/h16-17,22,31H,2-15H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30) INCHIAUX=XVJBJBMKPAMQNO-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346047 SCANS=3020 51.359791 4840.074707 51.362381 55000.945312 57.07077 20489.953125 58.995979 10099.143555 59.83453 2810.946777 63.265652 2958.443848 67.81427 3058.375732 69.286858 3415.380127 71.054176 4860.108398 71.08622 12544.802734 72.421402 3256.576416 76.022163 199854.09375 76.039864 6533.506348 81.415802 3414.89624 84.039757 5022.841797 84.044922 213902.75 84.048843 2523.480225 85.101601 13302.638672 86.990509 5358.212402 88.022217 4076.526611 95.775108 3179.242676 98.054283 6703.611328 98.060417 109603.039062 102.055267 4268.51416 107.993896 3226.253174 114.037102 7950.666992 116.008278 5146.153809 116.016602 141680.6875 130.049805 811060.375 130.05751 8646.395508 130.060287 5295.380371 142.031982 471345.53125 143.999725 6550.742676 144.01123 150301.34375 151.053085 3997.951172 161.038086 4605.645508 162.021637 706425.8125 170.026733 237639.3125 170.189865 5496.165527 172.205582 64352.980469 173.209503 5353.702637 179.048172 884253.8125 184.205902 29094.738281 185.209106 24912.705078 188.037704 49128.21875 188.054337 5956.157715 198.2211 13468.133789 199.053406 92327.5625 199.070099 6425.970703 199.225815 6171.250977 210.220963 29481.75 216.031998 17229.9375 227.047821 50611.839844 230.19342 116377.59375 231.04335 15147.0625 231.196533 115798.695312 232.209198 25015.318359 233.211853 25272.435547 234.043747 4663.700684 238.216095 369792.125 245.058533 436827.375 255.04274 4944.072266 256.226959 14878.05957 273.053345 83240.546875 284.156464 12876.645508 284.1698 13856.509766 284.221405 2596349.25 284.286957 18202.824219 290.196381 13683.49707 291.063934 339946.1875 291.199371 20867.558594 300.198273 15087.697266 307.259827 6013.036133 325.247498 4704.150391 338.378479 4523.112793 339.380249 12967.077148 341.22403 13663.865234 359.235443 4609.151855 385.369629 14400.234375 387.230316 93065.609375 396.384338 4691.85791 398.247131 8291.578125 405.24234 6048.141602 407.982758 4024.69458 421.415222 6082.3125 444.250916 31254.261719 462.262329 1025919.125 462.389282 71174.859375 462.44577 26048.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016346048 PEPMASS=462.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C21H39N3O6S/c1-2-3-4-5-6-7-8-9-10-13-22-16(21(29)30)11-12-18(25)24-17(15-31)20(28)23-14-19(26)27/h16-17,22,31H,2-15H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30) INCHIAUX=XVJBJBMKPAMQNO-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346048 SCANS=3021 51.359749 71780.6875 51.36237 737206.0 57.070728 170840.453125 58.995892 137130.875 59.86866 49300.25 60.15831 44417.308594 70.66716 49012.386719 71.054291 59529.347656 71.086197 159430.203125 76.022163 2267461.25 76.026489 125939.367188 76.039627 137947.46875 80.049896 52414.398438 84.039818 84252.085938 84.044907 2674662.25 85.101677 85171.273438 86.990593 74223.546875 89.111794 47246.933594 92.552162 224930.21875 98.060341 1180759.25 102.055527 59259.199219 107.8694 44958.746094 114.037422 126259.40625 116.016586 1806697.25 130.049774 10370459.0 140.213058 43793.316406 142.031967 5732256.0 143.999664 110741.679688 144.011139 2065827.125 161.039185 55774.445312 162.021591 8560181.0 170.026657 2929457.5 172.205795 709997.1875 179.048157 10206211.0 188.03743 536599.8125 188.053925 94659.632812 199.053482 1190614.75 199.07135 117340.984375 210.222092 403338.09375 216.031525 242947.0 222.358902 52575.773438 224.204285 54469.109375 227.047684 660281.3125 231.043564 274639.375 238.216003 4798669.5 245.058472 5408941.0 256.228149 184184.703125 273.053619 874577.9375 284.155853 242910.40625 284.171783 195252.96875 284.197601 571638.0625 284.221344 32379648.0 284.286377 174550.046875 284.304962 76287.59375 291.029022 52114.613281 291.063812 4356297.5 300.198456 138553.890625 341.225037 178847.640625 387.230194 1176799.125 398.246429 154812.78125 405.240051 133563.234375 444.252045 449997.28125 462.262238 13817932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346049 PEPMASS=290.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C15H31NO2S/c1-2-3-4-5-6-7-8-9-10-12-16-14(11-13-19)15(17)18/h14,16,19H,2-13H2,1H3,(H,17,18)/t14-/m0/s1 INCHIAUX=BAWYZMRZGBIHKK-AWEZNQCLSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346049 SCANS=3022 52.75462 1760.730225 57.070721 3836.820068 57.194519 1848.559692 69.893677 1962.722046 72.552933 2804.472656 73.011398 2668.626221 85.101646 4677.942871 86.015259 2817.586182 86.990379 8867.612305 89.512993 2055.216797 89.710648 2232.12915 90.037819 15181.142578 90.977097 28943.154297 92.551178 13366.025391 94.555656 2106.005859 102.12796 15023.614258 104.053146 4845.163574 105.000771 16637.023438 107.049538 3496.084717 114.127899 5420.923828 118.032173 4441.530762 119.016197 2572.650879 125.51091 2221.527832 128.14328 6596.42334 131.081406 6710.303711 136.042358 4189.236328 158.963943 28637.292969 160.078796 42002.671875 160.115189 16852.384766 164.920914 2836.393311 172.205917 3724.425293 184.078735 2700.300293 186.094269 11474.177734 186.147537 3050.641357 186.22142 159005.4375 190.122406 19507.212891 192.137802 22160.134766 198.221512 17884.4375 206.120514 28488.662109 210.221725 14838.000977 218.193695 6673.390625 226.950912 6293.107422 229.812424 2235.590332 230.085571 3979.502197 233.176605 25868.197266 243.736359 2265.85376 244.189667 4449.70166 244.208984 289932.6875 247.189041 3218.987549 256.226624 12877.123047 272.203888 7020.291504 273.126678 16188.604492 290.121643 9767.842773 290.146484 11896.574219 290.157776 12198.367188 290.21463 1091737.875 290.246277 64353.902344 290.271881 4238.646484 290.280609 5831.286621 END IONS BEGIN IONS TITLE=CCMSLIB00016346050 PEPMASS=377.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C18H36N2O4S/c1-2-3-4-5-6-7-8-9-10-12-20-16(18(23)24)14-25-13-11-15(19)17(21)22/h15-16,20H,2-14,19H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1 INCHIAUX=TYJJGHHSJOMRBB-JKSUJKDBSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346050 SCANS=3023 53.959591 1988.771362 56.050339 4360.397461 66.348137 2366.628906 71.982674 8093.266113 72.274368 2692.962891 77.987061 3102.175781 85.01902 9238.424805 86.015228 10563.59082 88.014107 3681.629639 88.022079 244203.9375 88.02626 3487.285889 88.027901 3340.722412 88.039772 8686.051758 90.976997 3845.998047 114.091217 6408.04834 131.117676 14763.28418 134.00589 6122.981445 134.026932 939770.0 135.716904 2742.547852 136.043228 5917.842285 160.042572 6624.314941 166.595551 2652.884766 172.205505 59127.75 184.207504 3666.479492 196.205658 5305.018066 198.221558 40153.078125 206.048492 11204.961914 210.221252 105234.0625 220.01796 3463.16626 230.192688 3683.385742 234.712692 3029.166748 242.188019 22957.177734 242.213257 64604.074219 256.226257 7353.522949 266.063934 3315.880615 276.199005 38044.191406 280.274689 4391.033203 288.198425 79478.109375 288.743042 3042.788086 290.213348 20333.052734 331.241699 8130.888672 377.246155 636105.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346051 PEPMASS=399.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C18H36N2O4S/c1-2-3-4-5-6-7-8-9-10-12-20-16(18(23)24)14-25-13-11-15(19)17(21)22/h15-16,20H,2-14,19H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m0/s1 INCHIAUX=TYJJGHHSJOMRBB-JKSUJKDBSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346051 SCANS=3024 53.912109 2178.967041 63.914661 2352.924805 64.213676 2256.479248 69.652283 2324.326172 71.982742 305870.1875 71.98584 4617.699707 72.081467 3728.273682 85.018997 451430.6875 85.369827 2640.547607 86.004494 7728.51709 86.015358 956367.375 90.977127 7231.672363 92.552391 4275.836426 103.436684 2379.19458 127.041199 3197.110107 130.632996 2857.495605 130.642593 2449.306396 143.024277 6775.34668 144.009415 3411.966064 144.020508 10290.433594 147.047974 10821.589844 148.043869 97627.382812 149.040146 61232.554688 149.051193 4492.677246 153.099915 10119.882812 155.013657 3741.994873 156.008698 115610.234375 158.024719 19077.988281 182.023895 8122.139648 200.035294 7857.655273 201.996979 6378.824707 202.994904 7735.962891 210.072144 3254.695068 211.011826 3224.919922 211.070007 8462.249023 217.010605 4031.236816 226.252686 26831.162109 227.255707 74387.742188 228.259186 41918.546875 242.192963 3869.605469 264.19342 3304.539307 269.866669 3230.205811 288.200378 5764.302246 310.179993 24426.951172 313.289001 2890.48877 327.379486 8663.494141 328.384003 19194.039062 354.207642 16600.474609 358.265961 4566.172852 382.43277 3043.283691 399.174255 5892.629883 399.227966 252975.53125 399.2854 5109.869629 399.310944 7011.175781 399.462585 32630.152344 405.607941 2690.901123 END IONS BEGIN IONS TITLE=CCMSLIB00016346052 PEPMASS=377.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C18H36N2O4S/c1-2-3-4-5-6-7-8-9-10-12-20-16(18(23)24)11-13-25-14-15(19)17(21)22/h15-16,20H,2-14,19H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1 INCHIAUX=FNSOTBICBQFJPR-CVEARBPZSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346052 SCANS=3025 53.959591 1988.771362 56.050339 4360.397461 66.348137 2366.628906 71.982674 8093.266113 72.274368 2692.962891 77.987061 3102.175781 85.01902 9238.424805 86.015228 10563.59082 88.014107 3681.629639 88.022079 244203.9375 88.02626 3487.285889 88.027901 3340.722412 88.039772 8686.051758 90.976997 3845.998047 114.091217 6408.04834 131.117676 14763.28418 134.00589 6122.981445 134.026932 939770.0 135.716904 2742.547852 136.043228 5917.842285 160.042572 6624.314941 166.595551 2652.884766 172.205505 59127.75 184.207504 3666.479492 196.205658 5305.018066 198.221558 40153.078125 206.048492 11204.961914 210.221252 105234.0625 220.01796 3463.16626 230.192688 3683.385742 234.712692 3029.166748 242.188019 22957.177734 242.213257 64604.074219 256.226257 7353.522949 266.063934 3315.880615 276.199005 38044.191406 280.274689 4391.033203 288.198425 79478.109375 288.743042 3042.788086 290.213348 20333.052734 331.241699 8130.888672 377.246155 636105.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346053 PEPMASS=399.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C18H36N2O4S/c1-2-3-4-5-6-7-8-9-10-12-20-16(18(23)24)11-13-25-14-15(19)17(21)22/h15-16,20H,2-14,19H2,1H3,(H,21,22)(H,23,24)/t15-,16+/m1/s1 INCHIAUX=FNSOTBICBQFJPR-CVEARBPZSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346053 SCANS=3026 53.912109 2178.967041 63.914661 2352.924805 64.213676 2256.479248 69.652283 2324.326172 71.982742 305870.1875 71.98584 4617.699707 72.081467 3728.273682 85.018997 451430.6875 85.369827 2640.547607 86.004494 7728.51709 86.015358 956367.375 90.977127 7231.672363 92.552391 4275.836426 103.436684 2379.19458 127.041199 3197.110107 130.632996 2857.495605 130.642593 2449.306396 143.024277 6775.34668 144.009415 3411.966064 144.020508 10290.433594 147.047974 10821.589844 148.043869 97627.382812 149.040146 61232.554688 149.051193 4492.677246 153.099915 10119.882812 155.013657 3741.994873 156.008698 115610.234375 158.024719 19077.988281 182.023895 8122.139648 200.035294 7857.655273 201.996979 6378.824707 202.994904 7735.962891 210.072144 3254.695068 211.011826 3224.919922 211.070007 8462.249023 217.010605 4031.236816 226.252686 26831.162109 227.255707 74387.742188 228.259186 41918.546875 242.192963 3869.605469 264.19342 3304.539307 269.866669 3230.205811 288.200378 5764.302246 310.179993 24426.951172 313.289001 2890.48877 327.379486 8663.494141 328.384003 19194.039062 354.207642 16600.474609 358.265961 4566.172852 382.43277 3043.283691 399.174255 5892.629883 399.227966 252975.53125 399.2854 5109.869629 399.310944 7011.175781 399.462585 32630.152344 405.607941 2690.901123 END IONS BEGIN IONS TITLE=CCMSLIB00016346054 PEPMASS=280.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C17H33N3/c1-3-4-5-6-7-8-9-10-11-13-20(2)14-12-17-15-18-16-19-17/h15-16H,3-14H2,1-2H3,(H,18,19) INCHIAUX=NJDFJPWXJNGCET-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346054 SCANS=3027 52.641102 114420.53125 54.2085 112388.3125 56.79158 129347.773438 66.765762 127558.75 68.050293 245813.953125 70.067078 454558.21875 71.552528 160124.5625 89.583603 154180.859375 92.15638 133552.046875 92.551903 929989.625 96.069359 262714.78125 97.063507 401344.3125 97.076393 62776540.0 109.076233 24021218.0 109.785103 176729.8125 126.102493 348747.4375 127.439713 138290.21875 184.205704 3629756.75 209.275543 171430.9375 217.527802 161593.78125 278.258728 1556006.5 280.13797 263254.03125 280.210022 1264960.5 280.224274 1107271.25 280.274109 212452304.0 280.338257 1143736.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346055 PEPMASS=280.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C17H33N3/c1-3-4-5-6-7-8-9-10-11-13-20(2)14-12-17-15-18-16-19-17/h15-16H,3-14H2,1-2H3,(H,18,19) INCHIAUX=NJDFJPWXJNGCET-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346055 SCANS=3028 56.050308 470213.25 63.449379 305661.59375 68.050201 891810.75 70.067093 1460819.0 82.065773 488317.34375 92.550621 423445.0625 96.064087 365914.21875 96.069733 875936.6875 97.06356 1578933.5 97.076424 217478368.0 97.086441 1025552.3125 97.089546 1369995.625 109.076263 82695088.0 109.091751 421553.625 115.60582 294121.21875 121.414146 361705.4375 126.102371 1458157.25 142.966232 293773.15625 152.676834 290272.65625 184.205688 12670610.0 197.096344 296008.0625 222.221252 613164.625 242.452316 328797.96875 278.258087 5150462.0 280.156219 742310.625 280.2099 3705804.5 280.2742 597897728.0 280.339172 3375397.0 280.41156 674025.6875 282.565521 437271.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016346056 PEPMASS=302.255 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C17H33N3/c1-3-4-5-6-7-8-9-10-11-13-20(2)14-12-17-15-18-16-19-17/h15-16H,3-14H2,1-2H3,(H,18,19) INCHIAUX=NJDFJPWXJNGCET-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346056 SCANS=3029 51.727989 1842.578491 59.669029 1655.723755 60.594501 1627.743408 62.021141 1835.887329 70.855537 1794.142212 72.081787 2405.844238 72.839302 1863.692749 73.01104 3690.235596 75.026718 8903.666992 75.563171 3116.611084 77.589867 1983.147339 82.054543 2332.690918 84.045067 2770.991699 87.823898 2125.164795 88.022087 3889.550781 88.039742 13823.029297 92.549103 4870.242676 92.55455 3684.38501 95.086052 2573.997803 97.076408 13030.888672 102.055313 3070.226074 104.052994 3117.5354 109.07637 5433.092285 114.054703 14700.487305 120.460136 2409.599121 130.0495 6953.952148 133.031387 10850.449219 134.026825 20075.527344 145.031555 7084.782227 177.076599 17831.443359 198.221329 2319.607666 208.205582 2302.828857 211.493912 2411.446045 228.195862 6965.82959 242.284195 21328.056641 244.208801 9901.045898 254.210388 39802.371094 256.207428 8020.476562 256.231689 12682.724609 258.243011 2937.979004 270.2229 4695.139648 284.221497 2483.360107 302.1716 55095.789062 302.217407 54181.175781 302.256165 941130.4375 302.286194 64570.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016346057 PEPMASS=324.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21(16)2/h14-15,17,20H,3-13H2,1-2H3,(H,22,23)/t17-/m0/s1 INCHIAUX=BRXILSMQIMHOJN-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346057 SCANS=3030 63.999321 40637.515625 68.05011 48205.898438 70.067383 87051.9375 71.917267 45658.621094 75.57338 42928.152344 78.451118 45584.035156 80.22509 42230.894531 81.06488 60183.0 83.060944 2051433.25 83.952942 53257.722656 92.553703 198528.796875 95.060997 160407.375 96.062302 107619.703125 96.068611 4163083.25 97.076424 8967810.0 99.091957 52206.777344 107.348984 48614.859375 109.076263 12934820.0 110.071571 985319.125 116.496536 48164.796875 123.055054 51265.0625 124.086967 7612134.5 125.070877 419309.15625 125.080727 97003.398438 125.094757 5441581.5 126.102577 2236628.0 141.065811 360285.96875 153.065674 3674093.0 163.457062 47483.238281 178.395828 47313.695312 184.205826 206995.296875 185.864975 45288.054688 190.369492 44479.527344 198.221558 474563.28125 210.221634 55062.292969 218.466873 55643.339844 222.22139 136707.734375 228.195953 70883.53125 235.290039 50127.910156 239.246811 227693.390625 249.232208 100236.414062 266.449463 58658.027344 278.259277 132996.375 280.21048 228093.359375 280.2742 37820632.0 280.35553 82675.703125 306.253143 896077.6875 324.184448 283566.84375 324.200073 191898.328125 324.263916 40689436.0 324.327118 233482.28125 324.345215 280815.90625 324.365082 231909.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016346058 PEPMASS=324.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21(16)2/h14-15,17,20H,3-13H2,1-2H3,(H,22,23)/t17-/m0/s1 INCHIAUX=BRXILSMQIMHOJN-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346058 SCANS=3031 56.81287 412325.625 68.050148 806372.875 70.067429 811658.1875 70.322128 516173.59375 81.064148 1226521.125 83.060913 21212702.0 83.065041 472544.375 88.039528 460722.09375 92.552071 2225768.75 95.060913 1573924.0 96.062347 1105015.5 96.068588 41167360.0 97.076401 84116840.0 97.0812 1634262.375 99.091629 828243.25 107.336823 403679.625 109.076248 124719856.0 110.071571 9528040.0 111.0914 495485.3125 123.055359 852346.875 124.086937 77029496.0 125.070717 5462232.5 125.094727 54012632.0 126.10257 22295636.0 135.055038 721010.625 141.065399 2776609.25 153.065628 35065312.0 184.205963 1762621.75 198.221313 4447006.0 222.221466 1478205.875 239.247665 2421554.75 249.2323 1227768.625 260.965698 487768.71875 280.210083 2130806.5 280.22406 1864683.5 280.274139 391320448.0 280.338226 2266685.5 306.253204 10217716.0 324.161743 987845.75 324.18396 3168105.75 324.199768 2094415.75 324.263855 453587936.0 324.326935 2661454.75 324.34314 3410635.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346059 PEPMASS=324.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21(16)2/h14-15,17,20H,3-13H2,1-2H3,(H,22,23)/t17-/m0/s1 INCHIAUX=BRXILSMQIMHOJN-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346059 SCANS=3032 56.050308 55624.300781 68.198387 39078.933594 70.067337 94897.039062 76.567322 49924.949219 81.064629 88115.117188 83.060959 1933412.375 83.065376 31342.4375 88.602753 40937.726562 92.552979 225339.15625 95.060791 187662.71875 95.210243 49103.066406 96.068611 3345215.75 96.074944 87373.273438 97.076424 7289210.0 99.092163 59059.714844 109.076271 10636527.0 110.071587 764925.6875 117.96241 46269.058594 124.08696 6453701.0 125.071083 388022.9375 125.08075 62734.75 125.09478 3904448.75 126.102631 1873871.25 141.065399 237381.359375 153.065689 2820643.75 184.205444 106908.84375 198.221649 345679.90625 222.220749 85830.070312 239.247467 183664.328125 249.230484 101509.4375 278.258087 160998.703125 280.2742 31765552.0 280.337036 175699.703125 306.253021 783326.3125 315.54306 50862.992188 324.16153 94400.234375 324.184631 251092.90625 324.200134 198941.984375 324.263916 37773372.0 324.327209 233238.6875 324.343353 278264.625 324.363281 85731.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016346060 PEPMASS=246.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCSC INCHI=InChI=1S/C14H31NS/c1-3-4-5-6-7-8-9-10-11-12-15-13-14-16-2/h15H,3-14H2,1-2H3 INCHIAUX=DWJJWUQBNGDBLN-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346060 SCANS=3033 53.381981 85550.195312 54.67601 81994.648438 55.959991 82930.054688 58.995651 121141.695312 61.011269 99832.5625 75.015717 158959.125 75.018257 395443.90625 75.026962 73260000.0 75.03598 555548.4375 75.349007 93291.421875 82.435959 114251.640625 92.549843 332176.0 122.028313 108513.945312 146.379974 101358.335938 169.220276 105382.859375 182.899445 102889.265625 186.22113 922210.3125 187.936478 98810.539062 198.221588 1011567.0625 246.224548 19772638.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346061 PEPMASS=285.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C17H36N2O/c1-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19-17(2)20/h18H,3-16H2,1-2H3,(H,19,20) INCHIAUX=CHTQBGKNLHMYHT-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346061 SCANS=3034 60.045151 76611.84375 62.451462 39019.808594 71.086273 62381.933594 71.320808 136540.5 72.045067 1033859.1875 72.081451 1710872.625 72.085587 44437.027344 92.549698 333240.09375 114.091476 17582008.0 114.127991 152409.203125 117.138573 101247.078125 122.931961 48175.453125 129.13913 66694.523438 142.784668 46773.976562 172.205627 676776.4375 173.209213 48172.890625 184.205811 348755.1875 200.223663 54443.761719 201.232117 367381.375 204.833679 46660.128906 224.236862 84404.578125 226.252396 8002537.0 238.253281 104548.429688 239.255844 1531495.375 253.942566 49724.886719 268.263214 722537.6875 285.203064 82087.179688 285.224518 756775.0 285.263885 1544951.75 285.289398 57944172.0 285.31424 1071994.625 285.34375 138443.890625 285.356171 337943.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346062 PEPMASS=285.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C17H36N2O/c1-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19-17(2)20/h18H,3-16H2,1-2H3,(H,19,20) INCHIAUX=CHTQBGKNLHMYHT-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346062 SCANS=3035 53.25412 4213.429199 55.055359 6140.946289 57.0709 8132.118652 60.045151 19445.175781 62.699348 4629.302734 70.06633 5382.027832 71.086327 7677.104492 71.32093 25883.988281 71.362663 5327.220215 72.04126 12763.058594 72.045082 197149.234375 72.04911 9896.847656 72.081467 363752.40625 72.085602 10318.725586 85.101601 8759.689453 92.553177 19860.507812 98.096748 10118.802734 100.11248 7567.70752 114.074982 26696.804688 114.091507 3533209.25 114.104797 19286.839844 114.10807 26879.867188 114.113083 9835.603516 114.127769 19327.011719 117.138924 10351.549805 123.489731 5081.407227 129.138596 6566.535156 131.117874 6563.95166 170.190125 68344.382812 172.205704 140734.8125 184.205719 78438.109375 201.232407 49052.863281 214.216141 6872.876953 224.237015 13163.085938 226.252502 1661329.375 239.255798 52768.230469 268.263153 133991.328125 282.977448 6514.143555 285.185059 16989.181641 285.224335 85105.796875 285.236755 73044.859375 285.28952 11751596.0 285.314392 225561.859375 285.343109 30843.095703 285.356232 75599.414062 285.374725 27783.722656 285.410645 12955.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016346063 PEPMASS=230.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCO INCHI=InChI=1S/C14H31NO/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16/h15-16H,2-14H2,1H3 INCHIAUX=ZUSUMJQTXDOTNA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346063 SCANS=3036 56.098549 9671.419922 57.07069 83977.5 57.560719 45664.636719 57.563591 18470.316406 58.063469 9056.467773 58.065948 118483.617188 71.086227 52932.460938 72.081551 12169.666016 76.076317 209808.234375 85.101517 37889.390625 85.188217 12479.172852 92.554817 21446.810547 162.498077 11567.635742 172.205444 35485.925781 184.205597 105395.09375 203.034836 12437.587891 212.236801 679156.4375 228.562073 13844.65918 230.158188 22110.796875 230.19931 169519.59375 230.209625 87872.765625 230.247437 21363044.0 230.285522 133846.171875 230.294968 157115.5 230.308441 47429.625 230.322052 28465.046875 231.258987 12800.62207 END IONS BEGIN IONS TITLE=CCMSLIB00016346064 PEPMASS=230.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCO INCHI=InChI=1S/C14H31NO/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16/h15-16H,2-14H2,1H3 INCHIAUX=ZUSUMJQTXDOTNA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346064 SCANS=3037 50.082611 139656.34375 53.340969 120047.117188 56.933311 107223.195312 57.070759 1203433.75 57.560749 659762.125 58.063438 122534.8125 58.06599 1983414.125 59.68314 138785.078125 67.84333 143471.359375 71.086182 886555.5625 72.081284 227488.453125 76.076332 2661006.5 85.101578 633210.5 89.005127 139232.90625 92.549202 318733.5625 92.554352 218139.390625 126.541183 132736.671875 134.032303 139207.25 172.206024 323815.1875 184.205597 1754932.25 184.220642 263177.40625 212.236908 9707010.0 230.1483 201740.09375 230.157944 209525.546875 230.172195 308870.625 230.199631 1948169.75 230.209656 1451675.125 230.247467 274068544.0 230.28566 1614191.25 230.295013 2131583.25 230.309509 683571.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346065 PEPMASS=243.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCN INCHI=InChI=1S/C15H34N2/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16/h17H,2-16H2,1H3 INCHIAUX=WNRXRFSRGZUVAW-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346065 SCANS=3038 54.113659 322745.96875 56.562309 1546162.5 57.0709 1197986.125 68.859459 410127.875 69.743156 382754.5 71.086243 576075.1875 72.073097 2104552.25 72.074806 1354982.375 72.081467 317309984.0 72.089706 2299783.5 72.092178 1034184.5625 75.665268 428330.78125 84.077782 543237.125 84.082062 904596.625 85.101837 902803.3125 87.866241 372657.21875 92.547813 757887.0 92.554176 1256979.375 93.161507 466321.28125 99.918404 433384.25 100.277184 509843.0625 124.402008 405676.0 142.158493 846771.125 172.205643 11356881.0 181.218185 497600.84375 202.856888 414488.15625 226.20546 3649917.75 226.252548 668319872.0 226.288666 3876094.5 226.298935 4076540.0 226.312683 1978913.5 241.541229 547428.25 243.279114 211283792.0 243.329544 1157953.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346066 PEPMASS=316.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C17H33NO2S/c1-3-5-6-7-8-9-10-11-12-13-18-16(17(19)20)15-21-14-4-2/h4,16,18H,2-3,5-15H2,1H3,(H,19,20)/t16-/m0/s1 INCHIAUX=VWJGZJKAURULOQ-INIZCTEOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346066 SCANS=3039 50.107441 49125.480469 50.98111 49220.199219 51.45026 56278.339844 55.689419 50032.402344 57.8158 53351.625 58.995861 170327.703125 69.698021 56471.882812 70.065819 99886.132812 71.086258 72113.0625 73.011353 24961260.0 73.029129 124721.90625 85.379044 64005.425781 86.990593 333783.0 88.02227 86379.007812 88.039803 133175.171875 90.651222 58977.292969 92.547691 58145.699219 92.552727 165098.609375 95.060699 342369.09375 99.02681 358818.34375 126.734543 68693.992188 133.033981 854002.375 145.007935 426877.53125 145.012711 358508.28125 145.031677 60215020.0 145.050812 302229.6875 145.055634 430374.8125 172.205811 1658315.75 184.205948 545432.0 196.20549 132593.328125 228.177536 2438657.75 230.193298 349107.59375 242.211136 1733506.0 256.299591 247725.921875 270.223877 107015.351562 271.010681 69834.898438 274.183136 1718356.5 289.279449 75423.101562 316.230255 19255632.0 316.293976 389562.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016346067 PEPMASS=316.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C17H33NO2S/c1-3-5-6-7-8-9-10-11-12-13-18-16(17(19)20)15-21-14-4-2/h4,16,18H,2-3,5-15H2,1H3,(H,19,20)/t16-/m0/s1 INCHIAUX=VWJGZJKAURULOQ-INIZCTEOSA-N PUBMED=Undecanal_Amine_batch5_P5_A11.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346067 SCANS=3040 57.07069 12925.813477 63.847179 10355.581055 65.919258 10024.994141 73.011337 2287488.75 83.142906 11329.780273 86.990433 25235.951172 88.022133 13451.926758 91.729263 11929.272461 92.548531 23959.173828 92.554382 27060.203125 95.403183 13963.248047 99.026642 27554.609375 111.339317 11573.651367 145.031616 5661189.0 145.055328 39091.671875 172.205597 168073.046875 184.205734 43717.230469 228.177292 216920.359375 228.197662 19371.865234 230.193253 41124.242188 242.211105 187128.046875 251.087265 12088.756836 270.241669 38328.78125 274.183014 150987.4375 316.198181 43232.828125 316.228973 1526502.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346068 PEPMASS=380.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-19-18-21-16-15(17(26)22-18)20-11-23(16)14-9-12(25)13(10-24)27-14/h11-14,24-25H,2-10H2,1H3,(H2,19,21,22,26)/t12-,13+,14+/m0/s1 INCHIAUX=UTDFXEUFZLMCRD-BFHYXJOUSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346068 SCANS=3041 57.070919 6976.185547 66.044052 20225.513672 71.04966 6917.864258 71.086357 9285.298828 73.028862 9755.183594 84.064163 3375.771484 89.060364 3745.092529 92.549339 4816.668945 99.044563 24034.373047 109.0522 2986.813477 109.403877 3681.432861 110.035721 7652.310059 115.68277 3807.225342 117.047081 6886.821289 117.054771 70152.070312 122.071121 7466.202148 128.045349 7978.818359 130.475739 3617.000488 133.085876 6091.620117 135.031082 13573.367188 137.045639 14044.975586 137.056412 3583.739258 151.049789 4806.45752 152.056549 476997.1875 153.040604 63082.851562 165.065079 4512.880371 170.739899 3339.195557 178.072525 4320.245605 195.123215 13478.333984 247.153351 4809.751953 248.185349 30175.318359 262.121033 3957.848633 264.071808 9681.862305 264.123077 53572.085938 264.181549 8663184.0 264.226868 42081.945312 264.240631 60427.292969 264.257019 22965.328125 264.307007 6715.911621 265.165192 103007.539062 316.015778 3716.500732 337.271606 4654.717285 380.228729 11261.448242 END IONS BEGIN IONS TITLE=CCMSLIB00016346069 PEPMASS=380.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-19-18-21-16-15(17(26)22-18)20-11-23(16)14-9-12(25)13(10-24)27-14/h11-14,24-25H,2-10H2,1H3,(H2,19,21,22,26)/t12-,13+,14+/m0/s1 INCHIAUX=UTDFXEUFZLMCRD-BFHYXJOUSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346069 SCANS=3042 53.380058 5240.631348 57.07085 6381.840332 66.044029 27281.689453 71.086189 11243.520508 73.029266 8032.557617 81.03392 7641.032227 92.548447 20126.734375 92.554787 10620.235352 99.04464 34019.851562 110.036308 10344.828125 117.054787 102781.117188 128.046021 13783.953125 135.031204 25816.978516 137.045731 16646.380859 139.5159 7097.718262 151.049973 8239.561523 152.056564 604230.625 152.065674 13778.961914 153.040375 85246.476562 158.5271 5638.287598 184.058609 6263.899902 195.122589 7651.001953 212.047211 6701.558594 235.200409 7204.59375 247.15358 5680.086426 248.186493 54116.53125 264.059174 7785.103027 264.122986 73281.125 264.135223 67148.695312 264.181549 11494130.0 264.227264 54797.125 264.24054 77028.460938 264.257141 31710.472656 265.165131 139402.96875 380.326599 13602.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016346070 PEPMASS=380.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-19-18-21-16-15(17(26)22-18)20-11-23(16)14-9-12(25)13(10-24)27-14/h11-14,24-25H,2-10H2,1H3,(H2,19,21,22,26)/t12-,13+,14+/m0/s1 INCHIAUX=UTDFXEUFZLMCRD-BFHYXJOUSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346070 SCANS=3043 51.58567 10551.130859 56.800331 14709.47168 57.034168 22225.507812 57.070881 12198.277344 58.47139 10601.954102 61.790901 11066.624023 62.04538 46800.410156 65.409279 11063.946289 69.005692 11483.755859 73.028801 10700.209961 82.191406 11412.905273 85.028732 18295.716797 92.549316 58427.046875 92.555496 18334.822266 115.038361 14126.602539 122.071152 28054.556641 124.086853 66317.367188 133.048767 30229.248047 136.050751 15096.732422 136.061554 466258.0 149.070297 18616.935547 220.420822 14957.289062 248.102859 23664.751953 248.11792 51702.40625 248.133377 140290.453125 248.144028 115186.984375 248.186508 20038846.0 248.229248 111724.273438 248.23999 162059.609375 248.254562 48349.824219 248.285202 24352.240234 269.142242 167398.9375 290.197418 41682.832031 314.195679 13032.491211 334.320587 63378.867188 336.340607 17825.865234 380.228394 4921080.5 380.329346 62727.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016346071 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-11-16-14-12(15(18)19)9-8-10-13(14)17/h8-10,16-17H,2-7,11H2,1H3,(H,18,19) INCHIAUX=UCFWXOISPWAAMW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346071 SCANS=3044 53.373409 18728.558594 55.055099 21292.203125 57.070789 207229.921875 61.28717 22104.021484 62.040058 46678.96875 64.49791 21254.34375 66.542557 41840.613281 69.070534 74740.828125 71.086197 317627.25 91.054604 26418.269531 92.548653 40751.492188 92.553879 41608.273438 97.101212 24678.017578 106.064873 24197.054688 110.060211 81678.953125 122.06012 493047.96875 122.069199 40040.453125 124.076973 38663.660156 124.086937 467583.78125 125.082367 40698.15625 125.09111 248570.234375 128.320297 25267.873047 130.158859 108522.539062 134.049988 48349.359375 134.059921 930406.6875 136.039154 5386454.5 136.074951 47501.6875 137.05954 534109.5 138.054977 237611.328125 142.158554 34848.207031 145.063217 25604.130859 145.17807 32460.367188 146.059906 510275.90625 147.067139 26912.966797 148.039001 28411.357422 148.076096 48312.011719 150.054718 810756.8125 154.03688 45698.65625 154.049652 958881.5625 156.175186 39627.234375 159.067352 58200.5 160.075577 433676.5 161.059113 38971.445312 162.054413 41229.738281 162.091599 27570.900391 163.062469 33564.183594 164.069931 88834.265625 172.075943 36246.957031 173.08316 30072.291016 174.091019 62871.445312 178.086029 45457.394531 212.504639 25310.619141 218.154114 107439.976562 220.169189 113515.96875 222.184921 43785.3125 230.153564 10084814.0 230.20137 81753.6875 231.137115 68657.664062 248.110962 146692.328125 248.121246 115204.460938 248.164047 21446764.0 248.206497 138187.875 248.217056 167327.515625 262.309906 24659.724609 266.114685 158547.921875 266.128418 62069.363281 266.174561 17347854.0 266.207184 452692.71875 266.220245 155181.40625 266.240326 1094357.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346072 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-11-16-14-12(15(18)19)9-8-10-13(14)17/h8-10,16-17H,2-7,11H2,1H3,(H,18,19) INCHIAUX=UCFWXOISPWAAMW-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346072 SCANS=3045 52.33189 27517.65625 54.034679 65057.003906 54.7967 30062.851562 56.846439 24856.738281 61.454201 26744.738281 61.496761 26120.134766 80.049843 83113.148438 81.040512 41720.710938 81.045326 854284.0 81.052856 32889.578125 82.043388 43099.4375 82.048576 319738.375 92.550056 71129.65625 92.555298 35001.261719 96.064758 34905.964844 98.778137 30195.574219 113.029449 54319.898438 114.032677 37307.289062 120.480507 39670.183594 122.042282 56150.960938 122.052872 244018.296875 122.056793 119049.820312 122.071373 37994704.0 122.085999 265662.9375 122.089752 299867.0625 122.094887 86646.171875 122.105583 60449.625 123.075043 30820666.0 123.081757 341992.40625 123.088943 151184.515625 123.093384 240060.890625 123.109207 43032.757812 126.037354 35757.546875 127.040024 66186.835938 134.05983 122777.929688 136.039246 620859.9375 136.049469 32069.503906 144.047623 11419378.0 144.071167 89226.367188 145.051224 9945773.0 145.075119 80946.445312 146.060211 62197.269531 150.054977 110553.492188 154.0495 66403.398438 160.075317 75796.648438 164.168732 34110.140625 178.72464 33998.246094 230.130188 43843.433594 230.15361 1339262.375 235.334854 30108.142578 248.137848 50960.800781 248.144699 37995.238281 248.164001 1997994.375 248.190598 42315.386719 266.114441 1490882.375 266.174286 1248112.0 266.203094 20150.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016346073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-14-12-11-13(16-9-15-11)18-10-17-12/h9-10H,2-8H2,1H3,(H2,14,15,16,17,18) INCHIAUX=WUVSPDHGJARKIB-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346073 SCANS=3046 57.068329 34610.703125 57.070801 153870.109375 62.045479 201175.8125 71.086311 281377.53125 92.551437 110315.085938 109.050827 54120.191406 114.077377 49496.226562 119.035217 89636.328125 122.059082 44622.511719 135.054291 57495.324219 136.061584 9593688.0 137.045258 63807.527344 149.070175 77351.734375 184.96434 47225.636719 202.16153 441125.84375 230.153793 342103.6875 248.088242 98805.898438 248.118103 193987.34375 248.133041 643740.9375 248.143982 498542.9375 248.186478 85321080.0 248.229279 403014.1875 248.23996 576777.1875 248.254974 195402.046875 248.269974 115115.460938 248.286407 53011.015625 248.298737 82872.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016346074 PEPMASS=248.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C13H21N5/c1-2-3-4-5-6-7-8-14-12-11-13(16-9-15-11)18-10-17-12/h9-10H,2-8H2,1H3,(H2,14,15,16,17,18) INCHIAUX=WUVSPDHGJARKIB-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:4745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346074 SCANS=3047 61.928509 1582.473389 67.838089 1749.583862 88.16909 1948.300293 92.553886 6763.052734 109.74221 1967.283203 124.086792 13999.743164 125.090134 7671.195312 135.696014 1818.425537 136.0616 18937.962891 177.481125 2125.767822 207.061951 2731.760498 225.042694 3889.298096 248.130859 13835.455078 248.18634 295603.78125 248.21286 4322.594238 248.237885 10674.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016346075 PEPMASS=380.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(26)14(25)12(9-24)27-18/h10-12,14-15,18,24-26H,2-9H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=HIKWIFCSPRBREK-SCFUHWHPSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346075 SCANS=3048 57.070919 6976.185547 66.044052 20225.513672 71.04966 6917.864258 71.086357 9285.298828 73.028862 9755.183594 84.064163 3375.771484 89.060364 3745.092529 92.549339 4816.668945 99.044563 24034.373047 109.0522 2986.813477 109.403877 3681.432861 110.035721 7652.310059 115.68277 3807.225342 117.047081 6886.821289 117.054771 70152.070312 122.071121 7466.202148 128.045349 7978.818359 130.475739 3617.000488 133.085876 6091.620117 135.031082 13573.367188 137.045639 14044.975586 137.056412 3583.739258 151.049789 4806.45752 152.056549 476997.1875 153.040604 63082.851562 165.065079 4512.880371 170.739899 3339.195557 178.072525 4320.245605 195.123215 13478.333984 247.153351 4809.751953 248.185349 30175.318359 262.121033 3957.848633 264.071808 9681.862305 264.123077 53572.085938 264.181549 8663184.0 264.226868 42081.945312 264.240631 60427.292969 264.257019 22965.328125 264.307007 6715.911621 265.165192 103007.539062 316.015778 3716.500732 337.271606 4654.717285 380.228729 11261.448242 END IONS BEGIN IONS TITLE=CCMSLIB00016346076 PEPMASS=380.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(26)14(25)12(9-24)27-18/h10-12,14-15,18,24-26H,2-9H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=HIKWIFCSPRBREK-SCFUHWHPSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346076 SCANS=3049 53.380058 5240.631348 57.07085 6381.840332 66.044029 27281.689453 71.086189 11243.520508 73.029266 8032.557617 81.03392 7641.032227 92.548447 20126.734375 92.554787 10620.235352 99.04464 34019.851562 110.036308 10344.828125 117.054787 102781.117188 128.046021 13783.953125 135.031204 25816.978516 137.045731 16646.380859 139.5159 7097.718262 151.049973 8239.561523 152.056564 604230.625 152.065674 13778.961914 153.040375 85246.476562 158.5271 5638.287598 184.058609 6263.899902 195.122589 7651.001953 212.047211 6701.558594 235.200409 7204.59375 247.15358 5680.086426 248.186493 54116.53125 264.059174 7785.103027 264.122986 73281.125 264.135223 67148.695312 264.181549 11494130.0 264.227264 54797.125 264.24054 77028.460938 264.257141 31710.472656 265.165131 139402.96875 380.326599 13602.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016346077 PEPMASS=380.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Octanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H29N5O4/c1-2-3-4-5-6-7-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(26)14(25)12(9-24)27-18/h10-12,14-15,18,24-26H,2-9H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=HIKWIFCSPRBREK-SCFUHWHPSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346077 SCANS=3050 51.58567 10551.130859 56.800331 14709.47168 57.034168 22225.507812 57.070881 12198.277344 58.47139 10601.954102 61.790901 11066.624023 62.04538 46800.410156 65.409279 11063.946289 69.005692 11483.755859 73.028801 10700.209961 82.191406 11412.905273 85.028732 18295.716797 92.549316 58427.046875 92.555496 18334.822266 115.038361 14126.602539 122.071152 28054.556641 124.086853 66317.367188 133.048767 30229.248047 136.050751 15096.732422 136.061554 466258.0 149.070297 18616.935547 220.420822 14957.289062 248.102859 23664.751953 248.11792 51702.40625 248.133377 140290.453125 248.144028 115186.984375 248.186508 20038846.0 248.229248 111724.273438 248.23999 162059.609375 248.254562 48349.824219 248.285202 24352.240234 269.142242 167398.9375 290.197418 41682.832031 314.195679 13032.491211 334.320587 63378.867188 336.340607 17825.865234 380.228394 4921080.5 380.329346 62727.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016346078 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C14H23NO/c1-2-3-4-5-6-7-12-15-13-8-10-14(16)11-9-13/h8-11,15-16H,2-7,12H2,1H3 INCHIAUX=KOEPVRRQRZJIPR-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346078 SCANS=3051 55.54533 8066.132324 57.070709 130818.648438 57.073551 6375.752441 62.59201 2093.571289 65.039528 3292.762939 71.086227 196425.84375 71.089478 3054.625244 85.101402 2533.376221 92.049881 20375.8125 92.553131 5635.248535 93.991257 2399.276855 96.291023 2966.291504 107.049492 11319.045898 109.052437 47519.484375 109.093513 8177.785156 110.040154 4762.359375 110.044693 13637.258789 110.060287 1998494.5 110.072701 9036.405273 110.076042 14106.52832 111.044151 11450.510742 122.059776 16132.205078 123.063217 12118.172852 136.076218 3102.907471 137.082397 3062.733154 139.123154 3236.187744 178.150742 3453.182373 186.201813 2910.12793 190.085602 14061.251953 193.186768 5284.274414 222.112335 10645.267578 222.139725 23281.03125 222.148819 18916.341797 222.184891 3564347.5 222.220917 23448.53125 222.229874 27173.257812 222.24292 7620.239258 222.255249 5730.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016346079 PEPMASS=478.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C24H35N3O5S/c1-4-5-6-7-8-9-14-25-17(15-10-12-16(28)13-11-15)20(29)26-18-21(30)27-19(23(31)32)24(2,3)33-22(18)27/h10-13,17-19,22,25,28H,4-9,14H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=LCHBHKXXQWFZBC-SOUXKNCUSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346079 SCANS=3052 50.01754 5702.842773 53.137272 45296.332031 55.055168 5754.098145 57.070709 87587.992188 64.477867 5823.377441 69.800697 5714.712891 70.029297 7538.165039 70.065849 143735.96875 71.049873 6582.632812 71.086212 157140.65625 72.081078 6373.901855 86.006477 31718.916016 92.549088 14939.686523 92.554161 11259.943359 94.065483 6942.239258 96.044739 46583.183594 99.044319 13304.208008 107.049431 27382.529297 110.06015 24631.763672 114.001007 3505950.5 114.013779 23831.664062 114.017014 20946.417969 114.036858 64543.984375 114.055183 27070.388672 116.07074 24092.771484 119.867249 6496.600586 122.060127 67735.0625 122.071083 25707.669922 124.086884 31047.498047 126.037888 8557.594727 128.070724 26949.849609 128.143341 24917.861328 128.21254 6618.277832 128.683578 6752.003418 130.121185 9632.729492 130.138504 39304.101562 130.158981 6131765.0 130.178925 46884.128906 134.036041 18351.214844 134.059921 344502.46875 135.044098 9941.280273 137.00528 139819.359375 137.070694 72838.851562 139.020874 42855.042969 139.086182 21709.962891 142.04953 16951.474609 144.174774 7674.581055 145.063858 7373.539062 146.059982 29968.703125 148.075546 10361.088867 150.054031 8509.325195 153.036575 23273.96875 155.880798 7575.35791 160.031906 5602.003906 160.042404 321810.6875 160.055984 11269.911133 162.05455 106855.492188 163.020996 41532.363281 165.036682 25625.458984 165.054398 6696.730469 165.065598 304794.34375 166.031723 15151.012695 167.081329 46364.71875 174.05481 24495.222656 174.091064 9156.65918 178.03183 82143.578125 180.047607 367677.90625 181.042862 14293.741211 183.06044 12389.234375 183.075348 38618.765625 185.091949 27005.710938 187.053528 19331.958984 190.033447 10446.118164 190.049454 139844.3125 191.015778 26540.830078 193.060486 197726.515625 194.027191 21857.050781 201.065979 9116.833008 202.158279 14590.746094 206.026871 58168.019531 208.042389 939655.6875 209.037506 24456.355469 210.022095 8285.844727 211.053345 32894.164062 211.070923 443662.84375 211.09166 14231.6875 215.048401 36027.972656 216.101761 65007.566406 216.175293 14425.058594 218.19014 55179.527344 221.036285 10934.892578 222.045395 28121.572266 227.047668 33373.898438 228.031906 9985.960938 232.205109 19635.314453 233.209259 8963.84375 234.021591 219208.0 234.184845 820808.5625 236.164444 8191.385254 236.199905 26682.130859 237.031952 12618.625 243.112885 8704.631836 247.090897 9737.135742 252.032242 17455.132812 255.043137 58720.917969 258.059021 7806.220215 260.071411 7406.819824 269.14325 38717.128906 275.084503 94055.328125 277.09964 65504.296875 293.093658 10396.211914 303.078033 61942.378906 305.094727 110048.5 321.089386 167458.46875 331.072906 17378.460938 349.084381 281169.4375 357.264252 119066.367188 478.236115 878430.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346080 PEPMASS=478.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C24H35N3O5S/c1-4-5-6-7-8-9-14-25-17(15-10-12-16(28)13-11-15)20(29)26-18-21(30)27-19(23(31)32)24(2,3)33-22(18)27/h10-13,17-19,22,25,28H,4-9,14H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=LCHBHKXXQWFZBC-SOUXKNCUSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346080 SCANS=3053 53.13728 172880.5625 55.19952 19650.482422 57.070721 210824.9375 58.393211 17758.628906 65.306267 20260.751953 69.908447 25711.001953 70.029572 20461.980469 70.065842 403551.78125 71.086182 402435.0 73.648064 21413.587891 82.065521 29094.625 86.006348 105860.039062 88.469749 25078.189453 92.550163 79263.882812 96.044617 104441.328125 96.901093 22582.902344 99.044502 40943.007812 104.710373 22379.660156 107.049316 55628.621094 110.060692 25376.951172 114.000992 9520600.0 114.037209 165757.109375 114.055229 56840.410156 116.070534 78447.625 116.979637 23731.285156 121.064873 25634.546875 122.060257 154567.515625 128.070572 94011.679688 128.143219 31068.191406 130.138565 129197.007812 130.143356 63156.558594 130.158966 18054192.0 130.178986 131288.203125 130.184723 37720.601562 130.201447 30116.611328 134.036743 56706.09375 134.049988 57161.863281 134.059937 921453.6875 137.005249 392083.9375 137.070862 205558.0625 139.020844 122967.976562 139.086594 42035.304688 142.049652 81473.335938 146.059921 53332.765625 148.075119 57811.558594 153.036514 45592.402344 156.047791 27770.140625 160.031967 20509.916016 160.04248 923626.75 160.055801 34511.632812 162.054474 330962.21875 163.020767 139495.3125 165.036407 33108.558594 165.065582 815618.5625 165.079575 33079.847656 167.080856 126498.625 169.042938 38136.265625 174.054947 67179.148438 178.032135 178900.609375 180.047577 991194.25 181.043533 37299.890625 183.060349 33966.816406 183.075821 134452.671875 185.091873 53152.480469 187.054352 49126.242188 190.049393 354831.53125 191.016113 56585.574219 193.060577 526647.0 194.026947 65990.5625 206.02681 203987.09375 208.02684 28817.371094 208.042343 3253806.25 209.037659 51830.734375 211.053772 75531.546875 211.070938 1352345.625 215.048569 132298.875 216.101913 181511.984375 220.096878 36913.226562 221.037109 29624.402344 222.046082 85975.03125 227.048157 78927.835938 228.032364 32880.640625 234.021652 623054.375 234.184769 2436978.5 237.032532 31659.113281 249.103912 37515.285156 252.032593 56806.929688 255.04245 211628.8125 263.986389 26375.8125 275.08374 234963.5 277.099457 159668.421875 280.06485 27416.367188 293.094879 41164.609375 299.423981 29510.761719 303.07785 182164.796875 305.095093 285706.75 321.089417 528901.5 331.074005 54225.46875 349.084595 1089915.125 349.127747 42599.855469 393.010498 28504.269531 478.236267 3401739.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346081 PEPMASS=478.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C24H35N3O5S/c1-4-5-6-7-8-9-14-25-17(15-10-12-16(28)13-11-15)20(29)26-18-21(30)27-19(23(31)32)24(2,3)33-22(18)27/h10-13,17-19,22,25,28H,4-9,14H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=LCHBHKXXQWFZBC-SOUXKNCUSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346081 SCANS=3054 50.805779 11042.774414 53.137272 97748.828125 57.070702 176022.328125 58.080429 12844.267578 69.546829 14177.982422 70.065849 240593.828125 71.049713 17890.0 71.086258 272285.46875 84.081299 24092.613281 86.006447 77674.578125 92.549873 28748.048828 92.555298 14705.157227 96.039131 19290.740234 96.044571 95051.882812 99.044327 20064.628906 107.04924 36235.988281 113.984589 40903.207031 114.00103 6491449.0 114.037102 108519.820312 114.055199 49533.691406 116.070824 42692.871094 122.060204 107136.421875 128.052628 27148.859375 128.071121 40200.074219 128.1436 27283.990234 130.138672 73543.539062 130.143478 48786.175781 130.158997 11346301.0 130.179016 74587.203125 130.184723 26390.828125 134.036514 48088.835938 134.059952 620281.5625 135.044556 19367.519531 137.005325 274118.0625 137.070602 109053.242188 139.021133 71077.796875 139.086243 48138.820312 142.049591 34264.0625 148.075455 18635.849609 150.054504 21676.917969 153.036407 30650.189453 155.081253 16297.750977 160.032089 10883.958984 160.04245 634385.625 162.054672 226108.546875 162.933456 15577.277344 163.021439 67811.867188 165.036102 26501.832031 165.055084 10445.373047 165.065704 555694.8125 166.031967 19261.400391 167.081528 57617.730469 169.043137 16720.654297 174.055267 33993.460938 178.031677 137248.0625 178.079285 14872.244141 180.034103 11743.580078 180.047516 672681.6875 180.06311 36487.671875 181.043106 27430.460938 183.060135 27530.265625 183.076599 84715.039062 185.092255 44172.523438 187.053726 23516.921875 188.107193 25625.970703 190.033005 20665.931641 190.049454 245248.265625 191.015686 42168.800781 193.060516 334531.625 194.026855 31400.521484 201.066849 25407.087891 202.870239 17154.902344 206.026749 114410.296875 207.035583 17438.242188 208.026474 22715.041016 208.042389 1844102.0 209.037369 49703.238281 211.053223 60697.695312 211.070953 858743.4375 215.048492 85072.75 216.102036 111027.757812 218.190125 19847.134766 220.096222 21264.019531 221.037506 17565.179688 222.045746 52327.664062 227.048203 56144.757812 234.021698 423150.59375 234.166153 19592.832031 234.184891 1494446.375 243.112534 28982.734375 249.107285 17223.523438 252.031448 31627.722656 255.042953 105119.421875 275.084564 185756.953125 277.100189 99438.382812 293.09494 29563.734375 303.077545 112407.710938 304.062286 17264.355469 305.094299 193137.6875 321.089935 383058.125 331.073029 30953.982422 349.084686 550050.0625 478.236359 1837089.375 478.310211 19476.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016346082 PEPMASS=478.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C24H35N3O5S/c1-4-5-6-7-8-9-14-25-17(15-10-12-16(28)13-11-15)20(29)26-18-21(30)27-19(23(31)32)24(2,3)33-22(18)27/h10-13,17-19,22,25,28H,4-9,14H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=LCHBHKXXQWFZBC-SOUXKNCUSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346082 SCANS=3055 53.135071 31232.800781 53.137299 99737.617188 55.391121 20785.554688 57.070671 311603.78125 70.029533 28524.685547 70.065872 366995.875 71.086243 418744.84375 71.83564 24515.59375 77.488243 22893.369141 79.000237 28656.720703 86.00634 103367.570312 86.466614 21961.212891 92.552567 40563.875 94.06604 28866.550781 96.044777 110898.695312 99.044373 70719.53125 105.055603 24995.664062 107.049362 52863.332031 110.060608 46426.144531 110.078293 24723.851562 113.035156 39920.371094 114.001007 8914068.0 114.037163 173265.796875 114.055061 63097.175781 116.070847 72049.921875 122.060303 181605.90625 128.070587 56796.53125 130.158981 14008693.0 130.179108 100907.78125 134.036072 40192.550781 134.05986 1065175.875 135.04422 27878.078125 137.005341 360914.875 137.070602 225217.859375 139.020706 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107654.007812 275.083344 230765.3125 277.100037 144864.875 303.078094 169348.34375 305.095276 206473.78125 321.089935 422744.5 331.070374 32300.712891 349.084412 733855.8125 403.655792 29895.287109 478.236359 1954766.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346083 PEPMASS=460.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H30N5O7P/c1-2-3-4-5-6-7-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(25)14(24)12(30-18)9-29-31(26,27)28/h10-12,14-15,18,24-25H,2-9H2,1H3,(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1 INCHIAUX=BTWCYUHVQCNQEM-SCFUHWHPSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346083 SCANS=3056 51.132519 242882.421875 53.557541 14390.37207 57.070801 19735.666016 62.0453 85952.445312 62.048771 29127.996094 71.048843 12933.769531 71.08638 21238.037109 79.667053 14526.336914 92.547729 35433.707031 92.554008 71049.070312 97.022911 23444.652344 97.028793 408929.6875 118.756691 18364.648438 119.035881 39376.152344 120.043777 23677.951172 134.03244 205713.296875 135.054764 38613.265625 136.06163 983668.25 136.070297 16346.707031 136.072266 38302.191406 148.63884 19166.234375 149.069824 26015.091797 162.079178 21589.304688 204.125824 17423.306641 246.315948 51679.707031 248.072922 37775.355469 248.102509 44383.59375 248.118011 98007.210938 248.132965 302842.78125 248.143829 198179.390625 248.186539 42848660.0 248.22905 287955.875 248.23967 346021.5625 248.255508 106341.296875 248.26944 53566.988281 248.285721 48654.339844 248.314987 23625.271484 250.07814 56936.175781 266.074036 547614.4375 267.077148 40074.238281 288.056488 43379.25 290.197357 50077.464844 321.771851 17414.558594 344.208191 47296.574219 349.599335 19642.787109 362.218231 166137.34375 366.013611 16996.5625 380.227631 24825.779297 460.194672 4583541.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346084 PEPMASS=482.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H30N5O7P/c1-2-3-4-5-6-7-8-19-16-13-17(21-10-20-16)23(11-22-13)18-15(25)14(24)12(30-18)9-29-31(26,27)28/h10-12,14-15,18,24-25H,2-9H2,1H3,(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1 INCHIAUX=BTWCYUHVQCNQEM-SCFUHWHPSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346084 SCANS=3057 50.347061 8981.205078 53.5751 169544.8125 53.59074 10029.566406 58.152321 9975.00293 67.277809 10630.887695 67.541077 21158.810547 75.585732 11522.661133 87.898918 12322.797852 90.977219 27003.408203 92.550507 17091.414062 97.028732 155951.1875 108.861931 11317.705078 119.01046 1330165.75 120.966187 1892838.75 136.061707 62181.195312 137.021072 13210.171875 138.976868 47599.929688 158.455063 11914.168945 158.964005 47410.113281 161.992828 15130.256836 174.976974 16973.994141 175.984344 62787.257812 177.542084 12304.90625 216.987045 89705.523438 226.95108 30997.324219 234.997437 1472537.625 239.324692 13856.52832 248.186539 2573026.0 253.007248 38895.375 260.621979 13130.737305 270.10733 63144.277344 270.12207 46027.078125 270.168365 8656775.0 270.229431 55334.789062 288.178986 52158.523438 311.194946 33957.671875 344.20816 29119.271484 350.135864 29628.828125 362.217773 2570119.25 380.227509 158153.890625 384.201782 55933.167969 402.20993 114551.890625 482.176727 3281014.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346085 PEPMASS=462.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H35N3O4S/c1-4-5-6-7-8-12-15-25-17(16-13-10-9-11-14-16)20(28)26-18-21(29)27-19(23(30)31)24(2,3)32-22(18)27/h9-11,13-14,17-19,22,25H,4-8,12,15H2,1-3H3,(H,26,28)(H,30,31)/t17-,18-,19+,22-/m1/s1 INCHIAUX=ZTBXLBYCEBKKSE-NXWNEQKCSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346085 SCANS=3058 51.357399 4321.692383 51.35997 57858.648438 54.546539 7820.847656 57.070709 9350.869141 61.06031 2880.700195 61.185692 3147.140381 70.065643 12260.020508 71.08609 11809.733398 74.766037 2844.696045 79.054497 5647.616211 91.054703 20191.722656 92.549583 9312.799805 92.554893 4363.604492 106.05867 6702.289062 106.065468 112218.273438 112.664482 3363.238281 114.001068 64027.75 114.03717 11092.223633 114.054993 3455.958984 118.065323 42404.277344 120.080994 36059.757812 121.010567 14557.033203 123.073112 3202.422607 128.143387 5306.159668 130.159012 340874.96875 132.081116 5236.578613 137.070633 8590.098633 146.059952 20669.779297 147.026108 9650.464844 160.04248 72734.8125 162.036758 5608.416016 164.052658 69637.953125 165.065582 25186.570312 173.070404 5368.335449 174.05484 221922.90625 174.070709 3553.32959 185.070389 4566.189453 187.053482 4584.63623 190.032211 7283.851562 192.029877 6040.337891 192.047562 138933.65625 192.060913 3054.464844 193.061066 17373.457031 206.051117 4220.246094 211.070709 23278.794922 215.047943 3453.628662 218.027191 8031.077148 218.134247 7706.879395 218.146194 28612.183594 218.154938 22570.400391 218.19014 3852585.75 218.224747 21031.035156 218.233994 23368.355469 218.247162 10839.833984 231.075653 3668.005859 246.184921 4320.054199 259.091766 15336.296875 271.104095 3780.530762 271.160156 5362.690918 286.043793 3919.00708 289.099457 6246.798828 303.207489 5926.501953 305.095367 18043.291016 333.090027 10503.504883 434.248505 3475.602539 462.241486 1071074.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346086 PEPMASS=462.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H35N3O4S/c1-4-5-6-7-8-12-15-25-17(16-13-10-9-11-14-16)20(28)26-18-21(29)27-19(23(30)31)24(2,3)32-22(18)27/h9-11,13-14,17-19,22,25H,4-8,12,15H2,1-3H3,(H,26,28)(H,30,31)/t17-,18-,19+,22-/m1/s1 INCHIAUX=ZTBXLBYCEBKKSE-NXWNEQKCSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346086 SCANS=3059 51.357441 773416.625 51.360062 6199030.5 54.546532 977765.1875 54.548729 229539.0 57.070801 823312.5625 60.040958 228703.34375 62.782539 224765.359375 70.065971 1240674.0 71.086197 1854312.25 79.054871 467319.0 86.006401 291961.875 91.054573 1851109.625 92.553703 1237602.75 94.064568 241235.6875 96.044899 361075.28125 97.841682 224975.9375 98.911278 241656.40625 106.065361 11133250.0 110.58709 300990.0625 114.001007 6369805.0 114.03717 1387947.25 114.055153 561289.0 116.07093 332558.15625 118.065239 4841346.5 120.080917 3556286.75 121.010742 978867.625 127.701653 251850.109375 128.052841 475367.84375 128.070068 326210.1875 128.143661 388363.9375 130.065414 556394.375 130.158951 35962800.0 132.080994 757104.0 137.071014 894602.8125 146.059891 1979767.125 147.026123 1064450.875 160.042297 7038868.5 162.037857 375563.71875 164.052597 5981699.5 165.065292 3282735.0 174.054749 24882922.0 178.032104 272273.71875 183.076935 377213.0 187.053452 912672.8125 192.032623 312293.59375 192.047501 15605926.0 192.066238 283750.5 193.059753 1477886.0 200.106384 266930.9375 206.051331 621883.125 211.071121 2567907.0 215.047272 377499.5625 218.027664 685910.8125 218.122116 538532.0625 218.133682 1232001.75 218.146408 3410839.0 218.15535 3395936.75 218.190002 415243104.0 218.225662 1235780.125 218.234329 2699371.5 218.271637 377352.5 236.038696 361212.65625 246.184586 693889.5625 259.089355 914564.875 261.105347 363324.125 263.209351 404225.25 303.206238 391836.5625 305.095123 1330396.0 333.089661 437020.875 414.745789 271747.59375 434.248291 388111.15625 462.241211 119799528.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346087 PEPMASS=236.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-7-8-13-16-14-9-11-15(17-2)12-10-14/h9-12,16H,3-8,13H2,1-2H3 INCHIAUX=BMIYEEFUOGMAEF-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346087 SCANS=3060 57.070721 79040.976562 59.04916 19045.347656 71.086197 111640.132812 101.800789 6754.117188 106.065483 24608.375 106.730507 7126.373535 107.049423 19597.107422 108.044762 22987.494141 109.052368 236873.765625 120.538597 6763.59668 122.06002 100433.546875 123.054947 10466.947266 123.067841 822351.3125 124.056763 18113.386719 124.075684 2501826.25 136.076065 9135.041016 137.082932 12290.077148 147.819458 7869.039062 176.107819 7897.32666 221.177032 75686.625 236.137756 22018.396484 236.150024 61478.777344 236.161026 46552.199219 236.200439 9237373.0 236.239075 46657.738281 236.250168 55502.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016346088 PEPMASS=356.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C17H29N3O5/c1-2-3-4-5-6-7-9-18-13-8-10-20(17(24)19-13)16-15(23)14(22)12(11-21)25-16/h8,10,12,14-16,21-23H,2-7,9,11H2,1H3,(H,18,19,24)/t12-,14-,15-,16-/m1/s1 INCHIAUX=CCEJPHKPEUGQRA-DTZQCDIJSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346088 SCANS=3061 55.0811 2044.293823 56.04335 2562.016846 62.55167 1857.581177 67.243423 2437.437012 70.731743 1976.066162 77.60527 2426.492432 81.14077 1976.808594 88.759354 2267.844238 92.55175 3837.396729 108.537041 2373.178955 112.050751 30764.140625 117.069977 32801.53125 121.065002 2371.409912 126.554916 2091.431152 177.621094 2915.345703 200.067856 6463.226562 224.12941 8571.067383 224.175369 1341503.875 227.078064 4541.883301 233.03627 2523.030273 238.122864 6308.118652 239.130157 22709.601562 244.105286 8139.847656 356.136078 4337.074707 356.229828 106571.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016346089 PEPMASS=356.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C17H29N3O5/c1-2-3-4-5-6-7-9-18-13-8-10-20(17(24)19-13)16-15(23)14(22)12(11-21)25-16/h8,10,12,14-16,21-23H,2-7,9,11H2,1H3,(H,18,19,24)/t12-,14-,15-,16-/m1/s1 INCHIAUX=CCEJPHKPEUGQRA-DTZQCDIJSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346089 SCANS=3062 50.227032 9026.96582 55.566231 8770.003906 56.04269 47056.460938 56.045212 20999.167969 57.070919 21794.316406 60.373138 8894.09082 68.897919 11438.099609 71.086349 11426.879883 76.31015 11447.220703 92.549263 68916.898438 99.262352 10585.331055 111.043289 11297.891602 112.050728 435819.125 112.05864 19243.494141 130.781662 12511.389648 136.061493 19924.810547 173.056503 27617.099609 200.067383 64664.925781 217.09314 11362.175781 224.116394 48381.449219 224.12941 135788.421875 224.175385 20097236.0 224.211136 74525.976562 224.221756 122035.054688 225.813065 19410.048828 227.079193 70964.007812 244.105072 114779.507812 272.160309 14286.90918 312.192535 52502.257812 356.229767 1328332.75 356.275909 25863.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016346090 PEPMASS=224.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1cc[nH]c(=O)n1 INCHI=InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-9-13-11-8-10-14-12(16)15-11/h8,10H,2-7,9H2,1H3,(H2,13,14,15,16) INCHIAUX=RKMNJHULTSRWEH-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346090 SCANS=3063 56.042881 36872.960938 56.818851 7122.614746 57.07069 54212.78125 71.086212 35165.765625 71.303223 7467.22998 87.506432 7004.115234 91.054443 9976.292969 92.547623 16707.519531 92.553871 45604.820312 95.024231 12218.625977 99.314873 7446.613281 108.947151 6951.774414 111.596619 8294.336914 112.050697 1383430.5 125.05867 17138.507812 138.066666 9001.90625 173.203735 9361.137695 224.12912 100008.421875 224.175293 15803261.0 224.210999 77662.984375 224.22142 97007.109375 224.261734 11225.130859 224.271759 11315.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016346091 PEPMASS=476.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H30N5O8P/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(31-17)9-30-32(27,28)29/h10-11,13-14,17,24-25H,2-9H2,1H3,(H2,27,28,29)(H2,19,21,22,26)/t11-,13-,14-,17-/m1/s1 INCHIAUX=ZSMOTPQKLRXHCF-LSCFUAHRSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346091 SCANS=3064 66.044342 5145.891602 90.976967 9364.224609 92.551239 6633.28418 97.023666 3679.126953 97.028847 34045.277344 125.552299 3098.28125 128.044785 3027.432617 152.044067 4930.390625 152.056427 123952.40625 153.040329 9828.12793 158.963989 11016.586914 226.950531 8203.261719 264.122375 15836.926758 264.181366 2650544.25 264.226898 12931.192383 264.240173 15645.275391 265.165039 29531.865234 440.426636 4080.023926 476.188904 10980.462891 END IONS BEGIN IONS TITLE=CCMSLIB00016346092 PEPMASS=476.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H30N5O8P/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(31-17)9-30-32(27,28)29/h10-11,13-14,17,24-25H,2-9H2,1H3,(H2,27,28,29)(H2,19,21,22,26)/t11-,13-,14-,17-/m1/s1 INCHIAUX=ZSMOTPQKLRXHCF-LSCFUAHRSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346092 SCANS=3065 57.070889 3693.417725 60.587791 2790.931152 63.94408 2635.916992 64.54628 3365.015625 66.04406 11528.890625 66.047234 3601.050293 69.633827 2938.659668 71.086143 3780.76709 73.44239 2988.827393 92.549393 8194.43457 92.554787 6070.265625 97.02282 5938.149414 97.02877 75895.992188 123.099319 3121.122559 133.983353 4144.229004 135.030746 9048.932617 137.045578 5784.248535 151.049454 3909.773438 152.056519 253261.515625 152.069458 4394.338379 153.040497 28454.822266 169.203461 3629.320801 264.12262 29979.160156 264.181427 4816323.5 264.226929 22146.980469 264.240356 30743.035156 265.164795 52761.507812 265.188934 4248.420898 407.661041 3427.077393 455.040558 3538.263916 476.191071 16931.068359 END IONS BEGIN IONS TITLE=CCMSLIB00016346093 PEPMASS=498.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H30N5O8P/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(31-17)9-30-32(27,28)29/h10-11,13-14,17,24-25H,2-9H2,1H3,(H2,27,28,29)(H2,19,21,22,26)/t11-,13-,14-,17-/m1/s1 INCHIAUX=ZSMOTPQKLRXHCF-LSCFUAHRSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346093 SCANS=3066 55.3521 20930.058594 56.597759 2074.634033 62.614441 2481.955566 70.512672 3535.452637 71.540024 4247.479492 83.357101 3018.996094 90.977043 44957.335938 92.553673 3808.498779 110.551666 3376.577637 119.010452 125087.976562 120.966179 168819.515625 120.979027 4090.47168 138.976761 4655.270508 152.055481 4199.88623 157.302139 2976.5271 158.963806 64849.433594 172.479156 3445.940674 216.986099 4659.120605 226.951065 104706.25 234.997513 73983.351562 264.181183 53943.871094 286.163177 1463683.25 286.227997 8207.126953 304.171783 4189.490723 327.190826 8349.338867 328.172333 5099.151855 410.619202 2950.295898 418.205566 37003.820312 498.171509 388179.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346094 PEPMASS=498.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H30N5O8P/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(31-17)9-30-32(27,28)29/h10-11,13-14,17,24-25H,2-9H2,1H3,(H2,27,28,29)(H2,19,21,22,26)/t11-,13-,14-,17-/m1/s1 INCHIAUX=ZSMOTPQKLRXHCF-LSCFUAHRSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346094 SCANS=3067 54.541309 2846.753174 55.352249 23908.214844 62.525711 3058.049316 68.66214 2899.215576 71.53994 5091.16748 73.815224 2795.058105 90.977089 383767.0 90.981842 5836.994141 91.795753 2718.642822 92.55027 3285.770996 104.992348 16542.607422 107.667542 2983.386719 107.746208 3116.628174 119.010437 165157.6875 119.019127 5308.081543 120.966171 208309.484375 120.97506 7457.621582 158.963837 554615.4375 159.336517 2851.155029 166.644196 3289.206543 172.857971 3252.920166 172.979385 33835.707031 192.938339 3446.32959 216.987289 6899.743164 226.951019 757888.25 234.997101 83994.890625 235.019226 5575.500977 240.966827 30895.765625 264.181671 62920.324219 286.09668 14368.155273 286.163177 1906663.625 294.938507 8218.839844 304.172852 4859.765625 307.448364 4308.967285 327.190735 8731.087891 328.176025 4924.661133 362.9263 24644.115234 366.130432 4878.073242 418.206482 46940.328125 498.171448 460181.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016346095 PEPMASS=264.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C13H21N5O/c1-2-3-4-5-6-7-8-14-13-17-11-10(12(19)18-13)15-9-16-11/h9H,2-8H2,1H3,(H3,14,15,16,17,18,19) INCHIAUX=GSQRBYHARSGYFB-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346095 SCANS=3068 51.280739 1797.5896 53.70776 1818.783325 55.107151 1688.14502 57.070549 3441.882568 60.851021 1867.169678 66.044724 4181.07959 67.647774 2070.591553 69.996529 2135.689697 71.08622 4939.234375 80.207359 1852.977905 92.552063 8833.610352 98.047684 1901.43335 110.035568 3407.513672 110.730988 2324.200684 121.064796 2543.797852 122.071007 5695.99707 123.078728 10000.181641 124.086411 3014.830078 128.045151 7721.347656 130.158936 3419.383057 131.048737 6727.166992 135.029633 5012.122559 136.086929 2516.362305 137.045227 8109.461914 137.059021 3568.157959 137.082108 21744.441406 138.088669 5103.28125 139.097519 6329.533691 142.158524 5140.601074 145.06456 3592.508789 149.048462 3899.119141 149.05957 65673.867188 151.097946 15830.80957 152.05658 195331.515625 152.067368 2561.023438 152.069473 3976.642578 152.101288 2333.957275 153.030075 3212.842285 153.040741 40787.441406 153.758057 2409.620361 160.078629 5960.780762 161.081268 2348.566406 162.054443 3943.953369 163.074982 34071.582031 168.111267 3204.530273 170.19017 7645.524414 171.19342 14270.183594 177.090302 3442.054199 219.193192 4499.645996 223.154465 7563.129395 246.148712 17134.462891 247.146957 3816.220947 247.169281 47289.175781 255.126633 16484.896484 256.129456 7306.995117 257.122986 7852.414551 263.642212 8803.166992 264.180908 1208385.25 264.240204 43415.40625 265.165588 37700.90625 269.142822 10992.104492 270.144531 8019.850586 271.138885 4596.583496 END IONS BEGIN IONS TITLE=CCMSLIB00016346096 PEPMASS=264.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C13H21N5O/c1-2-3-4-5-6-7-8-14-13-17-11-10(12(19)18-13)15-9-16-11/h9H,2-8H2,1H3,(H3,14,15,16,17,18,19) INCHIAUX=GSQRBYHARSGYFB-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346096 SCANS=3069 51.668011 3183.934326 57.070801 31398.507812 62.93531 3066.970947 66.044296 15813.881836 66.047653 5287.176758 69.070587 6771.162109 71.086281 29199.78125 74.993523 3637.923584 76.33094 4184.132812 79.05471 25400.025391 83.103622 4386.193359 92.553337 11639.977539 95.049477 5907.476074 102.540283 3605.197266 106.065712 14934.503906 107.049347 60552.695312 109.05127 4672.437012 110.03569 14811.503906 120.081161 4555.023438 128.045425 40025.253906 128.14357 9933.151367 130.15889 133560.34375 131.049561 8830.714844 135.030777 38961.25 135.043884 337494.3125 136.038773 5884.78125 137.045517 44676.132812 142.158844 11337.048828 145.064835 8475.793945 149.047348 4711.139648 149.059509 118676.929688 151.050522 5880.542969 151.062454 15782.074219 151.073318 4461.118164 151.116058 4269.090332 152.056503 1116939.75 153.040558 210893.015625 154.024261 7060.817383 162.054764 29618.111328 163.075317 50838.582031 164.055923 5801.724121 167.055222 4912.390137 176.069626 5793.036133 191.106506 4645.265137 218.189972 308715.78125 218.207489 3722.807617 218.212296 4601.055176 218.235413 4919.532715 226.335632 4629.584961 241.496597 4399.48291 246.148514 96040.648438 247.169815 82710.828125 264.180725 5982364.0 264.239838 44196.34375 264.255524 25163.291016 264.288483 7156.349121 265.165344 211797.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016346097 PEPMASS=396.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(27)22-18)20-10-23(15)17-14(26)13(25)11(9-24)28-17/h10-11,13-14,17,24-26H,2-9H2,1H3,(H2,19,21,22,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=NJKXTZMMRUAPKB-LSCFUAHRSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346097 SCANS=3070 57.07085 2811.876465 66.044151 4346.345215 69.226303 2650.120361 75.419777 2497.973389 84.047371 2474.916016 92.552788 3503.60498 117.680939 2733.630371 122.071358 7188.324219 128.045609 4579.9375 128.774765 2691.789062 129.065628 3405.923584 133.048615 2568.769043 135.030655 4167.595215 136.061478 23567.130859 137.044907 3790.959229 152.056427 96249.867188 153.040466 14665.351562 172.03508 3352.585205 202.106461 3634.982178 261.16452 4602.706543 264.090332 4372.411133 264.121979 15466.380859 264.181396 2473070.25 264.22702 11588.692383 264.239929 13609.546875 264.257568 6724.231445 265.112244 3788.673584 265.164978 24524.259766 268.103577 3564.66333 289.650116 3080.262207 396.226868 3670.911621 396.283966 5187.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016346098 PEPMASS=396.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(27)22-18)20-10-23(15)17-14(26)13(25)11(9-24)28-17/h10-11,13-14,17,24-26H,2-9H2,1H3,(H2,19,21,22,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=NJKXTZMMRUAPKB-LSCFUAHRSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346098 SCANS=3071 53.88929 11150.81543 57.07093 29076.447266 61.385281 12323.124023 66.04406 85907.109375 71.086197 24880.146484 82.700607 15975.743164 92.548866 44904.625 92.55471 33816.347656 102.448776 14640.633789 110.035629 25689.496094 115.594391 13721.847656 120.926483 15810.794922 128.045349 44876.308594 133.049377 27518.332031 135.029816 76702.765625 137.045547 61297.601562 152.056519 1596267.75 152.069748 26057.974609 153.040558 161318.421875 165.06459 23664.226562 247.155869 27940.005859 264.056396 31463.509766 264.105774 86175.046875 264.122589 238215.21875 264.134949 195057.609375 264.181488 36137872.0 264.227081 176141.5625 264.240265 229680.078125 264.257416 74203.617188 264.290283 29924.462891 265.165222 388100.40625 281.995667 16377.724609 338.763336 18195.78125 363.913544 17446.464844 370.254517 18109.398438 396.226044 89661.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016346099 PEPMASS=418.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H29N5O5/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(27)22-18)20-10-23(15)17-14(26)13(25)11(9-24)28-17/h10-11,13-14,17,24-26H,2-9H2,1H3,(H2,19,21,22,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=NJKXTZMMRUAPKB-LSCFUAHRSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346099 SCANS=3072 58.06633 8749.335938 69.861649 2332.393066 73.011864 2773.049316 83.050529 2981.010986 92.553299 4375.476074 104.550339 2681.910156 107.053688 2301.515137 116.107063 21557.90625 117.037041 39876.667969 117.044243 3091.482422 122.071342 48522.6875 122.079323 3328.685303 144.213867 2634.966553 148.078827 133291.71875 148.090652 4622.306641 150.094437 41510.449219 153.113251 24006.71875 154.043457 4977.707031 180.050613 19570.964844 233.252411 3102.233154 240.115921 4969.757324 269.142487 77296.476562 271.132996 4815.189453 271.1586 56215.640625 286.163147 637263.0 297.0914 2841.624756 297.165833 44476.898438 400.354553 8543.55957 418.203796 313803.21875 418.3927 3361.551514 END IONS BEGIN IONS TITLE=CCMSLIB00016346100 PEPMASS=377.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Thiamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1nc(C)ncc1C[n+]1csc(CCO)c1C INCHI=InChI=1S/C20H33N4OS/c1-4-5-6-7-8-9-11-21-20-18(13-22-17(3)23-20)14-24-15-26-19(10-12-25)16(24)2/h13,15,25H,4-12,14H2,1-3H3,(H,21,22,23)/q+1 INCHIAUX=HVQZGEATSUGQBY-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch4_P4_A8.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346100 SCANS=3073 58.548431 2210.583252 66.400307 2281.893066 69.070442 9723.194336 92.55265 4359.530273 93.744377 2376.11377 97.861 2171.788818 100.84832 2556.837646 107.060417 5578.768066 122.071678 19248.208984 124.087044 46657.621094 136.07637 5300.831543 136.086823 108032.9375 136.09491 1791.361328 150.103027 3074.260986 156.093353 2919.790771 234.196136 901850.0 256.099884 8175.661621 265.238098 2571.889893 265.665771 2307.38208 377.163574 4527.907715 377.282654 4867.546387 END IONS BEGIN IONS TITLE=CCMSLIB00016346101 PEPMASS=349.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_4-Hydroxy-4-methyl-2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(CC(C)(O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O8/c1-8(17)16-9(11(18)19)5-3-4-6-15-10(12(20)21)7-14(2,24)13(22)23/h9-10,15,24H,3-7H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t9-,10?,14?/m0/s1 INCHIAUX=YCEDYIYAIVACJJ-IPWFMCSPSA-N PUBMED=4-Hydroxy-4-methyl-2-oxoglutaricacid_Amine_batch3_P3_F11.mzML:scan:2873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346101 SCANS=3074 64.981422 2095.243652 65.436974 1904.369141 72.880447 1787.793457 77.732048 2028.95459 84.081421 13632.931641 88.846703 2071.832031 92.551727 2626.137207 114.412979 2043.319458 119.754349 2117.284424 126.091003 14071.204102 128.070648 2422.706543 130.085953 4206.879883 132.080719 2969.753906 146.059509 5615.217773 153.38974 2584.80249 179.118073 2957.308838 180.101486 7655.075195 181.133606 3053.416504 188.070709 14365.436523 194.737991 2236.707275 215.138702 6763.68457 221.128204 3474.233643 225.123764 5367.633301 233.091766 8611.342773 242.12059 2236.816162 243.133728 24482.556641 244.117706 10096.045898 245.113083 6192.42627 267.133606 4301.186035 276.473206 2325.648926 285.14389 74081.84375 285.173706 4698.664062 289.138519 8613.710938 303.154083 6147.478027 313.139526 3980.492432 331.149506 6238.040527 349.160004 76432.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016346102 PEPMASS=193.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_4-Hydroxy-4-methyl-2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)(CC(NN)C(=O)O)C(=O)O INCHI=InChI=1S/C6H12N2O5/c1-6(13,5(11)12)2-3(8-7)4(9)10/h3,8,13H,2,7H2,1H3,(H,9,10)(H,11,12) INCHIAUX=FNDPURCOKQFXHY-UHFFFAOYSA-N PUBMED=4-Hydroxy-4-methyl-2-oxoglutaricacid_Amine_batch5_P5_F11.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346102 SCANS=3075 53.698299 3948.98877 56.596691 4105.346191 58.694221 4145.527832 59.06126 36191.542969 69.693489 4090.074463 71.086258 31815.880859 71.381126 3887.843018 73.076759 6026.728027 74.814781 4313.86084 75.027008 415850.0 76.618179 4406.074707 77.03923 6352.400391 79.054787 20909.761719 86.097092 9543.776367 88.112617 86126.484375 91.043129 7891.469238 91.054741 1759844.125 92.053146 15183.975586 92.549828 6529.129883 93.070236 8690.964844 95.049477 11884.691406 101.107491 34669.605469 102.115593 31067.804688 105.070198 48559.371094 106.06546 1205402.75 107.55143 4730.311035 113.974518 5067.731934 115.123093 16520.019531 117.138771 23481.34375 120.080948 68761.289062 121.07534 4883.158203 123.073357 10565.484375 123.091797 1692491.125 136.075302 6959.64209 137.107224 102415.28125 150.091644 13107.148438 151.123077 4621.192871 154.113846 5361.334473 154.133926 23327.550781 155.170227 10850.320312 157.16748 12172.18457 157.403763 4776.896973 166.167374 25680.242188 171.096497 5370.710938 176.143204 6625.453125 184.179337 7742.968262 193.082626 185296.96875 193.151108 9959.162109 193.169861 870294.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346103 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C12H23NO2/c1-4-9(2)10(3)13-12(11(14)15)7-5-6-8-12/h9-10,13H,4-8H2,1-3H3,(H,14,15) INCHIAUX=FIPSCCKBULJUAS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346103 SCANS=3076 51.928371 1348.55481 54.17992 1805.515747 56.85574 2157.991455 57.07077 5425.04248 57.96854 1634.743286 69.98748 1558.862671 75.027077 11358.007812 77.022728 2755.314941 77.876282 1706.977417 84.081352 152273.109375 84.578484 1563.932861 85.101738 61278.097656 89.107826 2124.634277 90.512589 1678.201172 92.05336 4338.779297 92.552513 3640.289551 101.090874 1841.901733 103.234497 1661.022339 104.211472 1795.107422 117.138962 4215.151855 130.086243 257977.671875 167.134293 2062.217041 168.174515 6718.288086 173.201599 6130.848145 214.179794 208398.140625 214.234131 2392.775391 214.252274 7520.338867 END IONS BEGIN IONS TITLE=CCMSLIB00016346104 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CS)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-4-6(2)7(3)10-8(5-13)9(11)12/h6-8,10,13H,4-5H2,1-3H3,(H,11,12) INCHIAUX=USGYRGYCCVOOIL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346104 SCANS=3077 57.070721 426077.15625 58.9958 127328.632812 76.022186 532318.625 85.101723 6223760.0 86.990593 170299.71875 92.550339 125579.164062 102.127586 62047.976562 105.000763 849950.625 122.027107 9900705.0 122.224571 62025.5 129.328506 55558.476562 138.546188 57537.21875 146.43428 50214.289062 160.115311 93086.585938 160.53537 64391.757812 162.010849 59087.828125 176.98407 64165.753906 188.984085 462343.0 200.171066 67337.976562 206.010818 240794.1875 206.120682 5107287.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346105 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CS)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-4-6(2)7(3)10-8(5-13)9(11)12/h6-8,10,13H,4-5H2,1-3H3,(H,11,12) INCHIAUX=USGYRGYCCVOOIL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346105 SCANS=3078 57.070702 849395.6875 57.489891 116521.867188 57.793259 96288.882812 58.387138 101095.421875 58.995731 160520.203125 59.249809 98937.125 76.022179 1080445.5 82.113182 116803.875 83.89814 109654.609375 84.523781 118195.265625 85.101738 10861702.0 85.109291 171984.390625 86.990303 330652.9375 92.550087 294431.40625 98.050774 117659.125 105.000687 1305625.5 122.027107 18093234.0 153.343658 147779.125 160.115372 189747.28125 185.386292 138015.203125 206.120682 10578337.0 217.929367 142717.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016346106 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CS)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-4-6(2)7(3)10-8(5-13)9(11)12/h6-8,10,13H,4-5H2,1-3H3,(H,11,12) INCHIAUX=USGYRGYCCVOOIL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346106 SCANS=3079 57.07074 1409845.875 58.99593 149681.703125 67.205383 121473.632812 67.949158 108388.320312 68.882507 112458.90625 75.026993 411259.8125 76.022186 1312692.75 80.950653 110578.960938 85.10173 15414492.0 86.99041 526369.125 89.64489 120731.257812 90.038078 222587.84375 92.553436 209204.984375 105.00074 2120917.25 109.131866 139948.765625 122.0271 26411348.0 159.959427 125791.335938 160.115189 212329.359375 188.983932 261425.140625 203.147797 139942.203125 206.120697 13480854.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346107 PEPMASS=159.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCN INCHI=InChI=1S/C9H22N2/c1-4-8(2)9(3)11-7-5-6-10/h8-9,11H,4-7,10H2,1-3H3 INCHIAUX=GFLBQCYEGUMGKW-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346107 SCANS=3080 50.719879 12510.393555 52.07214 13489.147461 57.07058 42313.027344 58.06316 37203.46875 58.06596 736706.0 61.866058 16205.213867 75.088287 21865.556641 75.092369 387386.65625 84.853561 15049.916992 85.101753 373794.84375 90.977127 1538281.125 92.553909 31987.759766 102.127876 40489.765625 108.337212 15505.380859 114.091133 17464.314453 114.127792 55019.222656 133.332977 17731.320312 142.103607 26119.394531 142.15892 2079285.875 149.880585 21504.152344 159.149338 48790.433594 159.18541 4624807.5 168.063736 16672.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016346108 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C14H30N4O2/c1-6-10(2)11(3)18(5)14(16-4)17-9-7-8-12(15)13(19)20/h10-12H,6-9,15H2,1-5H3,(H,16,17)(H,19,20)/t10?,11?,12-/m0/s1 INCHIAUX=UICMEZUJMVAEOI-MCIGGMRASA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346108 SCANS=3081 70.06588 21601.753906 70.354607 2098.112549 71.061096 4235.999512 72.045113 2442.530029 72.07798 2910.774902 72.08152 33792.082031 73.076538 5001.425293 83.782806 2006.161011 85.101608 9456.896484 85.148987 2475.935791 88.087463 59639.273438 88.449448 1956.020386 92.549469 4941.927734 92.554977 2554.50415 97.076477 8249.865234 98.060417 3575.884766 102.127907 5877.847168 112.086723 3721.064697 113.07119 7489.878906 114.091431 2305.530762 114.102867 7736.824219 115.086899 21143.339844 116.070793 59895.261719 131.117935 12962.56543 140.118591 5201.974121 141.102081 14941.970703 142.133759 29935.291016 156.174561 60189.78125 157.169617 7559.020508 158.092377 12124.461914 158.114838 2918.546143 158.128571 133840.21875 186.123856 12614.68457 186.159882 3872.862061 197.164261 3757.903076 198.196426 29101.212891 199.180359 25978.519531 200.14679 1384.890137 200.164276 48098.570312 242.185822 14150.887695 242.220505 2574.557617 243.253601 15302.462891 265.788147 2980.300293 269.233032 6102.617676 277.970673 2482.047363 287.177185 5302.764648 287.243652 533370.0625 287.309937 6675.491211 306.675201 2387.797852 END IONS BEGIN IONS TITLE=CCMSLIB00016346109 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-6-10(2)11(3)18-12(13(19)20)8-7-9-17-14(15-4)16-5/h10-12,18H,6-9H2,1-5H3,(H,19,20)(H2,15,16,17)/t10?,11?,12-/m0/s1 INCHIAUX=LGKNTSIJPPZQEE-MCIGGMRASA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346109 SCANS=3082 70.06588 21601.753906 70.354607 2098.112549 71.061096 4235.999512 72.045113 2442.530029 72.07798 2910.774902 72.08152 33792.082031 73.076538 5001.425293 83.782806 2006.161011 85.101608 9456.896484 85.148987 2475.935791 88.087463 59639.273438 88.449448 1956.020386 92.549469 4941.927734 92.554977 2554.50415 97.076477 8249.865234 98.060417 3575.884766 102.127907 5877.847168 112.086723 3721.064697 113.07119 7489.878906 114.091431 2305.530762 114.102867 7736.824219 115.086899 21143.339844 116.070793 59895.261719 131.117935 12962.56543 140.118591 5201.974121 141.102081 14941.970703 142.133759 29935.291016 156.174561 60189.78125 157.169617 7559.020508 158.092377 12124.461914 158.114838 2918.546143 158.128571 133840.21875 186.123856 12614.68457 186.159882 3872.862061 197.164261 3757.903076 198.196426 29101.212891 199.180359 25978.519531 200.14679 1384.890137 200.164276 48098.570312 242.185822 14150.887695 242.220505 2574.557617 243.253601 15302.462891 265.788147 2980.300293 269.233032 6102.617676 277.970673 2482.047363 287.177185 5302.764648 287.243652 533370.0625 287.309937 6675.491211 306.675201 2387.797852 END IONS BEGIN IONS TITLE=CCMSLIB00016346110 PEPMASS=335.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-4-8(2)9(3)15-10(13(18)19)5-6-12(17)16-11(7-22)14(20)21/h8-11,15,22H,4-7H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t8?,9?,10-,11-/m0/s1 INCHIAUX=HLORVADKDXZOJN-TVUZUIDESA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346110 SCANS=3083 55.27182 2145.974609 56.78088 2139.935303 57.070549 6655.384766 57.772362 2162.918945 58.484489 2087.956787 58.995861 3685.679199 62.273571 2191.742432 62.885651 2176.576416 70.847137 2470.167969 75.442886 2202.118164 76.022202 23901.640625 83.789574 2896.008301 84.04496 111232.859375 85.101723 60277.976562 86.990387 7929.313477 92.552422 8361.995117 102.055206 10114.366211 102.128067 6446.013672 105.000763 34377.316406 107.490112 2352.470703 114.091492 5639.893555 122.027069 495192.5625 130.049789 504620.53125 131.117538 10643.232422 140.143753 4593.005371 142.031998 105428.234375 142.041199 1839.963135 148.060074 8145.88623 168.138184 38600.585938 170.027176 9326.857422 186.14859 6470.063477 187.053131 4878.711914 188.037308 238838.3125 205.063919 13021.955078 214.143341 77479.070312 216.031906 18195.685547 232.153198 18889.302734 233.058182 20560.822266 233.095322 2974.940186 234.042587 405852.5625 251.069122 209201.890625 289.157471 115624.492188 317.152069 5020.318359 335.162811 1087651.0 335.194214 17253.566406 335.246521 8349.841797 END IONS BEGIN IONS TITLE=CCMSLIB00016346111 PEPMASS=264.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H25NO5/c1-4-7(2)8(3)13-9(5-14)11(17)12(18)10(16)6-15/h5,7-13,15-18H,4,6H2,1-3H3/t7?,8?,9-,10+,11+,12+/m0/s1 INCHIAUX=DJOWNPDCKNABLK-CDWVASNXSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346111 SCANS=3084 57.070862 20753.279297 57.363441 16915.175781 60.0453 85298.703125 72.045097 137302.265625 84.044991 215917.734375 85.029129 74703.515625 85.101707 232024.71875 85.106102 21925.140625 92.551964 30635.921875 96.044853 44279.683594 96.722862 17168.017578 97.02948 21037.603516 98.060516 64419.152344 106.002823 18762.515625 114.055603 48045.984375 115.039124 23850.947266 119.27021 16099.310547 126.054749 154497.4375 127.039078 57599.175781 144.065384 373704.5625 156.138382 20465.986328 162.06163 29010.257812 162.075928 1384815.0 162.090118 31949.167969 162.732147 19254.818359 180.086334 173135.5 190.10733 34683.796875 228.15892 34008.210938 246.169693 3519836.75 264.180145 2029265.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346112 PEPMASS=392.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-4-9(2)10(3)18-11(16(24)25)5-6-13(20)19-12(8-26)15(23)17-7-14(21)22/h9-12,18,26H,4-8H2,1-3H3,(H,17,23)(H,19,20)(H,21,22)(H,24,25) INCHIAUX=YNXGQNUWSRQGCL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346112 SCANS=3085 56.322708 1832.757812 71.98278 19263.300781 76.022217 4976.158691 84.416428 2100.757324 85.019043 4167.010254 86.015244 7475.734863 92.547859 4565.520508 92.554039 9275.669922 104.944641 2013.483887 116.016403 2507.06543 119.062988 2045.36084 120.57766 2372.415283 130.049622 9857.296875 144.020096 12583.987305 145.023468 5089.949219 146.025085 2738.615479 162.021744 8965.300781 179.048294 9669.529297 208.042908 2556.895996 214.143539 6033.980957 245.059235 7738.523926 283.792633 2519.32251 291.063904 4292.471191 303.919891 2606.319824 376.726715 2474.349609 392.183868 21065.896484 END IONS BEGIN IONS TITLE=CCMSLIB00016346113 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-4-7(2)8(3)11-9(5-6-14)10(12)13/h7-9,11,14H,4-6H2,1-3H3,(H,12,13)/t7?,8?,9-/m0/s1 INCHIAUX=RFYDNIRIKITONC-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346113 SCANS=3086 56.050388 208345.75 57.070702 610670.75 68.522682 66866.640625 70.104881 68820.882812 73.650818 77529.828125 85.101723 5711963.5 90.037697 7625191.5 92.552422 154905.453125 103.206734 88312.625 118.03228 3651029.5 129.146667 132635.90625 136.031616 165759.921875 136.042572 11577499.0 174.130936 287807.90625 175.646698 77988.140625 220.114136 205276.265625 220.136276 9297751.0 220.1931 95971.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346114 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-4-7(2)8(3)11-9(5-6-14)10(12)13/h7-9,11,14H,4-6H2,1-3H3,(H,12,13)/t7?,8?,9-/m0/s1 INCHIAUX=RFYDNIRIKITONC-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346114 SCANS=3087 52.204842 146854.9375 56.05027 449269.6875 57.07074 1191785.75 57.22982 160221.09375 59.946369 175679.71875 85.101753 12245662.0 85.109337 241402.265625 90.037758 17330886.0 90.042168 281692.375 90.043556 299325.03125 92.550209 571183.0 92.555893 318745.1875 118.032333 8861513.0 121.940536 185221.265625 136.042618 28020030.0 152.060226 178633.125 174.131287 671332.375 217.503387 184521.9375 220.136368 23499368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346115 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-4-7(2)8(3)11-9(5-6-14)10(12)13/h7-9,11,14H,4-6H2,1-3H3,(H,12,13)/t7?,8?,9-/m0/s1 INCHIAUX=RFYDNIRIKITONC-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346115 SCANS=3088 56.050411 239485.078125 57.07085 496349.96875 60.312359 97649.09375 69.726196 86953.679688 69.869171 99785.398438 85.101784 6487075.0 90.03775 8024565.5 92.551453 339142.625 93.67865 88743.703125 105.380371 90199.789062 118.032303 3603329.75 118.040527 198967.203125 125.836853 90347.351562 136.042603 14238009.0 174.130676 205087.359375 220.113922 169570.90625 220.136353 11099558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346116 PEPMASS=117.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NN INCHI=InChI=1S/C6H16N2/c1-4-5(2)6(3)8-7/h5-6,8H,4,7H2,1-3H3 INCHIAUX=VMRUYIGRRYOIOC-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346116 SCANS=3089 51.671051 10512.4375 53.88409 13694.273438 57.068161 16208.426758 57.070759 235498.828125 61.970711 11151.040039 62.35199 12763.55957 75.092567 15879.067383 83.697762 17295.0 85.101753 1540652.0 85.10601 24751.136719 85.109299 21820.822266 88.457657 15267.163086 92.550102 23298.189453 117.138832 583819.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346117 PEPMASS=117.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NN INCHI=InChI=1S/C6H16N2/c1-4-5(2)6(3)8-7/h5-6,8H,4,7H2,1-3H3 INCHIAUX=VMRUYIGRRYOIOC-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346117 SCANS=3090 52.499908 33367.210938 56.76302 37735.460938 57.070572 205415.25 58.003139 38948.320312 85.101753 1589866.125 85.257607 38090.507812 92.549728 66227.445312 92.554733 54436.726562 117.13868 609421.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346118 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-5-10(2)11(3)15(4)7-6-12-8-13-9-14-12/h8-11H,5-7H2,1-4H3,(H,13,14) INCHIAUX=YBZVXYGBQRQTOZ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346118 SCANS=3091 57.0709 738969.6875 58.06601 1118552.875 85.101662 4602738.5 86.322403 834741.8125 92.552727 2474394.0 92.619743 782917.125 96.069153 1064662.5 97.076462 66814824.0 97.825394 814685.0625 103.921837 949131.375 108.824677 815396.75 109.076286 99678632.0 114.127937 8883245.0 126.102654 143544800.0 140.97258 879876.1875 142.028015 1076360.125 173.432831 897362.375 208.180634 3883355.5 210.196213 435306080.0 210.237228 2893102.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346119 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-5-10(2)11(3)15(4)7-6-12-8-13-9-14-12/h8-11H,5-7H2,1-4H3,(H,13,14) INCHIAUX=YBZVXYGBQRQTOZ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346119 SCANS=3092 53.779381 108924.84375 57.64357 131067.851562 67.706146 175355.171875 72.272079 143272.484375 85.097237 126034.609375 85.101646 834690.8125 87.12574 140597.953125 91.340782 142962.15625 92.549622 343004.78125 92.554916 188991.96875 96.069054 245460.640625 97.067169 218069.078125 97.076462 11925837.0 98.918503 154193.109375 100.251022 142830.859375 109.076309 19326268.0 114.127983 1919470.0 126.102631 27385058.0 141.590546 154465.46875 208.180801 533887.875 210.154297 597644.375 210.196243 82430480.0 210.237198 513864.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016346120 PEPMASS=210.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-5-10(2)11(3)15(4)7-6-12-8-13-9-14-12/h8-11H,5-7H2,1-4H3,(H,13,14) INCHIAUX=YBZVXYGBQRQTOZ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:4706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346120 SCANS=3093 60.611671 1510.77478 64.016563 2052.031494 81.033897 4010.764893 82.937767 1473.175171 92.554573 1858.426147 93.248596 1676.50415 93.376663 1789.74231 97.0765 3746.009521 105.622932 1549.656738 109.076401 6175.82666 126.102531 6930.154785 153.065643 8380.724609 164.106873 2493.697754 165.066406 1855.875366 208.126785 2186.012207 210.111801 7363.739746 210.140823 24575.144531 210.195969 18253.462891 225.140366 1773.259155 END IONS BEGIN IONS TITLE=CCMSLIB00016346121 PEPMASS=254.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-5-9(2)10(3)15-12(13(17)18)6-11-7-14-8-16(11)4/h7-10,12,15H,5-6H2,1-4H3,(H,17,18)/t9?,10?,12-/m0/s1 INCHIAUX=BRCGXPHZRHFCJG-CBINBANVSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346121 SCANS=3094 58.065941 5316.321777 83.050652 6220.544434 83.060883 76117.382812 85.101593 15078.681641 92.549637 15964.148438 92.555687 12493.640625 95.060707 13523.583984 96.062271 15709.416992 96.068581 406317.15625 97.076401 641225.4375 100.282349 7821.202637 109.076248 847492.375 110.071487 97194.742188 114.12793 20406.099609 117.042542 7696.391113 117.050758 7497.829102 117.89769 6292.191406 123.055367 10356.208008 124.086929 1192831.0 125.070808 32613.501953 125.094757 544693.875 126.102547 697494.9375 128.143295 20521.753906 141.065598 57501.574219 152.081055 7324.810059 153.065628 322573.3125 153.07814 10867.381836 158.117645 8037.688477 170.091522 11891.769531 208.180649 23887.425781 210.196091 2124800.75 236.175247 185463.0625 254.18576 2670032.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346122 PEPMASS=271.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-5-9(2)10(3)15-12(13(17)18)6-11-7-14-8-16(11)4/h7-10,12,15H,5-6H2,1-4H3,(H,17,18)/t9?,10?,12-/m0/s1 INCHIAUX=BRCGXPHZRHFCJG-CBINBANVSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346122 SCANS=3095 69.320587 1715.103027 72.081329 6826.527832 75.027031 10538.423828 76.07637 2147.705322 76.913948 1823.285522 77.277527 2034.064941 85.101738 3616.161133 89.107841 12821.500977 92.053177 4714.494141 95.077507 3575.749023 99.091942 7938.685547 114.091499 85170.515625 116.10714 4793.786621 117.138924 25848.384766 122.071213 5072.772949 124.087128 2885.263916 125.61512 2050.59668 128.142685 5786.166016 131.117844 118941.320312 131.125 2283.387939 131.12796 4815.218262 141.101959 35777.289062 143.036942 11742.978516 150.09404 3928.533447 158.128723 2862.817383 159.185745 11544.37207 160.063385 42093.855469 160.169525 29736.896484 160.188599 5961.776367 170.190125 7526.605469 173.185364 2767.281494 173.201004 115269.109375 173.216187 4525.621582 174.204163 4727.70752 180.364761 1965.625122 232.238419 4062.672607 271.156921 7970.37793 271.212372 328574.21875 271.274048 22150.900391 271.309631 9203.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016346123 PEPMASS=176.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCSC INCHI=InChI=1S/C9H21NS/c1-5-8(2)9(3)10-6-7-11-4/h8-10H,5-7H2,1-4H3 INCHIAUX=YDHGPYXHHGUISJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346123 SCANS=3096 58.180691 6250.105957 58.918201 6556.11084 59.487141 6054.912109 63.265862 7034.486328 73.011436 7899.735352 75.027 3034586.75 75.035713 17770.40625 85.101852 46413.648438 90.060829 10554.267578 91.109253 7049.594727 92.053551 18428.113281 92.548866 18861.169922 92.554817 12244.175781 117.131401 8250.079102 126.288269 7918.615234 128.143555 19832.474609 131.632278 7890.403809 139.379272 7921.091309 155.324875 7504.401855 158.152969 8952.180664 159.048584 10285.615234 176.108032 8906.458984 176.146698 508392.03125 176.163391 27896.330078 186.540909 8967.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016346124 PEPMASS=215.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCNC(C)=O INCHI=InChI=1S/C12H26N2O/c1-5-10(2)11(3)13-8-6-7-9-14-12(4)15/h10-11,13H,5-9H2,1-4H3,(H,14,15) INCHIAUX=XAUXSVDJWNYMNU-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346124 SCANS=3097 50.194031 19876.457031 52.667542 16354.910156 57.07066 21686.626953 63.82856 19136.175781 72.044884 51158.800781 72.081413 143625.90625 85.101868 91279.890625 92.549339 40573.21875 114.091537 2139402.75 114.097862 29013.054688 114.099991 24718.257812 117.138763 54112.660156 131.107697 22097.023438 131.117844 984959.0 131.128036 29547.730469 131.153717 24358.539062 141.747849 19783.945312 156.17453 20026.703125 156.867493 16323.975586 169.169754 99684.5625 176.132446 20526.984375 177.957947 16636.595703 209.357956 21657.025391 215.211502 4211030.0 215.24556 68737.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016346125 PEPMASS=215.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCNC(C)=O INCHI=InChI=1S/C12H26N2O/c1-5-10(2)11(3)13-8-6-7-9-14-12(4)15/h10-11,13H,5-9H2,1-4H3,(H,14,15) INCHIAUX=XAUXSVDJWNYMNU-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346125 SCANS=3098 54.4562 62834.445312 57.070671 165762.46875 65.111603 82464.695312 72.045029 570677.5 72.077873 114109.539062 72.08149 1238161.75 75.026901 117102.929688 85.101837 994814.0625 89.107773 232485.9375 92.549278 113124.070312 103.500664 81791.023438 107.798103 81098.585938 114.091591 19172732.0 115.034523 76485.4375 117.138786 456922.5 131.117859 8438645.0 142.159958 111030.101562 148.994125 103866.085938 152.064941 71700.460938 156.174484 267081.125 159.185486 226444.78125 169.169052 126945.515625 174.203796 101415.859375 202.192337 96858.28125 215.168427 277322.75 215.178635 152705.625 215.211609 39460916.0 215.245865 523918.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346126 PEPMASS=160.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCO INCHI=InChI=1S/C9H21NO/c1-4-8(2)9(3)10-6-5-7-11/h8-11H,4-7H2,1-3H3 INCHIAUX=PMOHVOOWWWZHJM-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346126 SCANS=3099 55.51619 26336.373047 68.980827 28322.732422 72.49575 21123.900391 75.000168 46024.78125 75.092216 25735.998047 76.076263 151872.109375 78.475067 23384.791016 85.101677 70460.835938 85.340813 25449.626953 92.551361 92619.382812 95.060699 457187.0625 98.517227 24789.046875 101.789703 25846.291016 102.010834 539110.5 115.095177 32684.255859 116.026321 110863.757812 131.037003 1193141.625 131.046906 59412.898438 142.992691 46380.039062 143.006714 43062.03125 143.013565 143753.609375 143.018219 103445.804688 143.036911 21781616.0 143.055511 153158.5625 143.060013 176334.4375 146.031158 28982.082031 160.063385 8581896.0 160.073242 189012.234375 160.155563 39554.667969 160.16925 520453.59375 160.184418 28687.71875 160.188202 30595.818359 162.569443 24790.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016346127 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)C(C)CC)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-5-7-16-8-11(12(14)15)13-10(4)9(3)6-2/h5,9-11,13H,1,6-8H2,2-4H3,(H,14,15)/t9?,10?,11-/m0/s1 INCHIAUX=CWWDHYMGVOYSDR-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346127 SCANS=3100 55.118061 12426.280273 55.62233 12248.55957 57.07061 30603.615234 66.726311 13040.576172 73.011368 844608.75 75.026588 13660.352539 85.101768 317969.0625 92.551826 51441.898438 99.026527 20865.816406 102.128082 65785.671875 120.011269 32472.386719 145.008316 24451.453125 145.031647 4342025.0 157.068878 15599.662109 158.099869 33948.183594 162.058212 410061.9375 165.34079 13626.001953 172.133575 21040.154297 204.104858 22808.097656 215.76178 14277.648438 246.151794 1039319.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346128 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)C(C)CC)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-5-7-16-8-11(12(14)15)13-10(4)9(3)6-2/h5,9-11,13H,1,6-8H2,2-4H3,(H,14,15)/t9?,10?,11-/m0/s1 INCHIAUX=CWWDHYMGVOYSDR-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch5_P5_E11.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346128 SCANS=3101 57.07061 191961.515625 67.063293 49171.53125 68.573334 49381.789062 73.011383 4127836.25 73.014664 49186.785156 85.101768 1583809.875 92.552544 149464.421875 95.060654 66982.609375 102.127861 331680.71875 104.209259 51491.492188 120.011574 78091.796875 128.794266 59970.511719 145.031738 21257722.0 153.364197 57184.289062 158.100327 114320.25 162.058548 2423118.0 172.133438 122267.6875 197.56778 53903.183594 204.104767 156451.015625 245.16571 49845.019531 246.152359 6194241.5 246.241135 103367.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016346129 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-4-8(2)9(3)13-10(12(16)17)6-5-7-11(14)15/h8-10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17) INCHIAUX=QKJGJOJODJFVLA-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346129 SCANS=3102 51.48542 13023.503906 53.500839 13464.745117 57.07069 113300.5625 65.199677 14673.530273 74.112373 20583.675781 84.081467 27064.123047 85.094131 21767.476562 85.101723 1188477.375 85.105797 20554.152344 92.551781 30218.289062 98.060432 1292612.75 110.91909 19041.753906 116.07077 1737909.25 127.096443 17808.572266 130.106201 18589.050781 144.065399 3387596.0 145.049332 47953.351562 162.075851 4892412.0 200.164154 182803.09375 205.630157 18651.169922 246.169403 5756170.5 246.189041 221655.46875 246.223389 41244.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016346130 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C15H25NO2/c1-5-11(2)12(3)16-9-8-13-6-7-14(17)15(10-13)18-4/h6-7,10-12,16-17H,5,8-9H2,1-4H3 INCHIAUX=OGESVTBFBXYMIJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346130 SCANS=3103 55.458759 55921.0625 57.07074 237677.140625 58.065941 82643.070312 58.72345 60367.160156 63.047981 134308.109375 65.039421 80382.96875 79.38343 61181.066406 82.975899 70075.640625 83.186256 67293.570312 85.101738 2424988.0 88.287727 72771.820312 91.054649 1398732.875 91.060204 111871.851562 91.082039 62386.433594 92.551903 400492.71875 95.049652 736275.6875 102.128098 699382.0625 114.128036 809398.9375 115.694504 88104.554688 119.049263 2803686.5 119.056038 42109.75 120.044502 98597.070312 121.047958 97033.515625 123.080223 238172.671875 136.051865 358328.8125 137.059738 330680.34375 142.160248 68710.007812 151.021439 115763.648438 151.042557 262246.40625 151.049805 581697.875 151.055679 473635.15625 151.075195 86329760.0 151.100693 558929.9375 151.114578 138641.75 168.101669 3225624.25 176.106888 198299.5 177.110336 1064940.375 235.169296 199916.515625 252.124725 141096.453125 252.141129 316906.0625 252.153763 261760.453125 252.195328 47956892.0 252.248962 280332.28125 256.334076 78765.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346131 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-4-10(2)11(3)17-13-7-5-12(6-8-13)15(20)16-9-14(18)19/h5-8,10-11,17H,4,9H2,1-3H3,(H,16,20)(H,18,19) INCHIAUX=LBXRHYXTAKUMIN-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346131 SCANS=3104 51.033741 48775.101562 51.40942 3907.826172 52.915211 3852.458252 54.66008 4578.586914 57.070702 39989.835938 61.952641 4286.954102 62.190102 4456.652344 65.039574 16231.15332 84.081444 6396.552734 85.096443 9637.672852 85.101723 295744.34375 85.105759 5591.462891 91.054581 71019.609375 92.049561 49346.398438 92.515488 6505.727539 94.06543 22859.171875 100.56353 6534.606445 110.060013 28125.189453 119.036346 28983.876953 119.073807 54181.714844 120.026451 33715.289062 120.044487 6099794.5 120.062653 39228.71875 120.077957 6610.901367 121.321877 5201.716797 128.070328 11063.810547 149.071106 20556.103516 175.1353 13048.956055 195.076279 1031692.625 204.020447 7969.144043 204.052322 26447.867188 204.086243 48163.011719 204.105743 309618.4375 204.138031 29784726.0 204.169312 154933.171875 204.177872 214865.046875 204.189575 79557.078125 204.200302 41108.699219 204.212265 36664.78125 219.148529 10873.886719 221.093475 13160.097656 222.095016 15969.780273 237.16037 7977.369629 261.160553 10283.323242 277.226837 9584.141602 279.16983 390847.90625 279.194336 6040.76416 END IONS BEGIN IONS TITLE=CCMSLIB00016346132 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-4-10(2)11(3)17-13-7-5-12(6-8-13)15(20)16-9-14(18)19/h5-8,10-11,17H,4,9H2,1-3H3,(H,16,20)(H,18,19) INCHIAUX=LBXRHYXTAKUMIN-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346132 SCANS=3105 51.03371 87697.164062 57.070702 45051.675781 59.174629 15423.610352 61.824261 16036.208984 67.500847 15589.422852 77.174232 14220.624023 85.101753 378859.46875 89.446152 18767.701172 91.054459 27240.613281 92.050323 66403.914062 92.218689 19860.640625 92.551529 31557.585938 94.065437 21344.986328 103.177551 16063.575195 110.060112 27609.947266 114.034508 15562.696289 118.934097 21471.294922 119.036812 45645.832031 119.073929 55091.554688 120.044479 7605788.0 120.062073 41083.996094 120.078552 20182.287109 136.734268 20036.015625 150.091141 61774.265625 151.754059 18171.744141 159.091537 207439.34375 178.085556 28949.503906 178.309998 21909.351562 190.158905 52301.40625 195.076279 1391452.25 195.112823 34907.675781 204.08725 71900.359375 204.098114 261830.25 204.106155 187409.5 204.138077 36526304.0 204.169128 182327.09375 204.17778 253544.515625 204.189285 95733.835938 204.212509 36852.003906 205.560715 22905.869141 227.634186 21830.216797 279.147583 297575.0 279.170227 350367.96875 279.205872 53864.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016346133 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-4-10(2)11(3)17-13-7-5-12(6-8-13)15(20)16-9-14(18)19/h5-8,10-11,17H,4,9H2,1-3H3,(H,16,20)(H,18,19) INCHIAUX=LBXRHYXTAKUMIN-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:2825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346133 SCANS=3106 57.07053 3955.383301 62.773441 1909.239868 73.691299 2068.634277 85.101639 11141.467773 92.551964 3044.463623 120.044456 181772.015625 120.051567 2875.008057 134.059875 2188.675781 146.728806 1989.024902 149.023117 17328.238281 154.941483 7605.964844 162.054642 3948.986328 172.505341 1972.604126 172.951859 24825.314453 190.962402 16539.666016 195.076279 39552.300781 204.065475 7624.988281 204.138046 310853.5625 204.158081 4179.655762 211.998825 3972.483154 223.18895 2182.263672 233.820251 2830.766602 255.98909 7186.328613 268.323853 2288.569336 274.000275 6035.782227 279.1698 8028.97168 END IONS BEGIN IONS TITLE=CCMSLIB00016346134 PEPMASS=305.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C17H24N2O3/c1-4-10(2)11(3)19-16(17(21)22)7-12-9-18-15-6-5-13(20)8-14(12)15/h5-6,8-11,16,18-20H,4,7H2,1-3H3,(H,21,22)/t10?,11?,16-/m0/s1 INCHIAUX=UTAAFTKJLCPKFW-PRDDCLIZSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346134 SCANS=3107 51.015621 144051.578125 51.031181 50422.292969 51.11396 54758.265625 57.070518 191739.125 67.596252 58710.082031 70.104134 56309.972656 74.020378 96592.882812 74.024338 1977094.625 74.041161 61925.453125 85.096512 140369.953125 85.101723 3196524.25 92.550377 500228.8125 102.055237 1619043.625 102.128113 673333.8125 103.054909 75714.882812 115.054123 76310.695312 116.051483 402413.78125 120.080612 303483.75 120.800667 70682.984375 129.816742 66399.070312 130.065857 78851.820312 132.080597 173253.109375 134.059906 1293720.375 146.060333 209329.953125 148.075455 27026914.0 148.099747 185783.8125 151.075134 344743.5 157.873764 76667.960938 158.059753 568153.875 158.11734 13029452.0 159.068085 215011.484375 160.03952 202117.3125 160.075439 3884624.25 162.054657 16918584.0 175.086288 863449.0 176.069946 70349.523438 186.05481 1339249.0 203.991241 87981.382812 204.025436 359778.6875 204.065277 60977116.0 221.091705 2671823.5 227.097885 74234.695312 245.108749 230606.46875 259.180389 524802.9375 288.157959 147264.515625 305.185303 18908020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346135 PEPMASS=216.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-10(2)11(3)13-9-7-5-6-8-12(14)15/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=ZNEYPQMHVKTFKS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346135 SCANS=3108 50.965969 15838.683594 52.916 14346.128906 57.070702 47054.535156 59.415878 16170.551758 66.061043 16266.986328 69.070389 63342.039062 73.065399 17817.859375 75.742462 17397.894531 76.452583 19000.244141 79.054993 27413.888672 85.101692 473556.25 87.237778 15445.567383 92.551849 78741.859375 96.081062 57160.355469 97.064957 70269.804688 114.091492 1663276.875 114.097588 25555.058594 114.099968 33458.460938 115.075699 215201.171875 132.101791 2449993.75 132.10994 42189.394531 153.703659 20398.167969 216.153061 61187.640625 216.195511 8482696.0 216.212936 348067.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346136 PEPMASS=216.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-10(2)11(3)13-9-7-5-6-8-12(14)15/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=ZNEYPQMHVKTFKS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346136 SCANS=3109 54.048149 156048.40625 55.05534 85796.625 57.070759 661776.6875 59.414108 67400.585938 69.070663 762012.1875 71.6548 73868.617188 73.065468 142100.8125 79.054893 466296.625 82.555923 71282.765625 85.094093 104330.226562 85.10173 6456767.0 92.550056 312915.4375 93.045517 76678.375 96.0812 939074.5625 97.065208 737850.9375 112.634781 84233.671875 114.091553 20638798.0 115.075546 2750230.75 124.360924 80051.625 129.110596 204682.9375 132.101837 27941916.0 148.459305 84837.382812 181.009552 89358.453125 184.002457 86312.179688 216.140472 195152.328125 216.152466 610170.0625 216.195572 81161248.0 216.239563 525605.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346137 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-5-10(2)11(3)15-9-7-6-8-13(14(18)19)16-12(4)17/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t10?,11?,13-/m0/s1 INCHIAUX=ADIPTKDVBYBCCO-XIVSLSHWSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346137 SCANS=3110 50.725922 18104.837891 51.643921 20911.275391 52.319752 19257.882812 57.070702 85146.5 58.007061 19886.412109 60.045212 37305.226562 68.303223 56397.058594 77.92157 21655.609375 84.081322 1987232.75 84.085274 31045.150391 85.065277 87719.898438 85.101677 577342.0625 85.664543 24359.779297 86.09716 36166.347656 92.552727 122272.507812 101.107697 226017.09375 111.092247 23036.931641 112.075783 67781.921875 126.091278 845291.3125 128.071274 26650.847656 129.102188 6326196.5 130.086166 1539160.875 144.100861 34152.1875 147.112595 1003305.75 153.101852 647355.9375 154.085648 118570.40625 168.174377 81084.46875 171.112579 758071.375 172.096466 897237.9375 185.201187 48707.859375 186.185715 48282.195312 189.123123 5068170.5 189.718704 24527.705078 190.916489 24457.470703 213.195847 78503.296875 231.206299 325985.40625 255.206116 54453.109375 273.120148 31172.138672 273.154907 161433.125 273.167358 117320.179688 273.216675 21634128.0 273.26593 124996.601562 273.277985 153617.34375 273.312683 36640.890625 287.899109 27203.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016346138 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-5-10(2)11(3)15-9-7-6-8-13(14(18)19)16-12(4)17/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t10?,11?,13-/m0/s1 INCHIAUX=ADIPTKDVBYBCCO-XIVSLSHWSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346138 SCANS=3111 56.050362 95928.09375 57.070782 379001.71875 60.045071 132474.625 61.184799 56693.527344 68.302803 195416.1875 68.959312 74264.71875 75.783127 63935.613281 84.081284 8279432.5 84.085327 147046.171875 85.065163 319019.875 85.101677 2005250.375 86.096802 71439.328125 92.547653 65595.976562 92.553093 215376.578125 92.69976 73877.359375 101.107567 787275.3125 102.128326 74366.953125 112.075752 365537.3125 126.091263 3686576.25 126.100601 134010.984375 128.106384 96589.414062 129.102127 24682900.0 129.12207 197808.0 130.086121 5690169.0 143.117386 83443.507812 144.101486 253815.296875 147.112595 3559118.5 153.101959 2541080.5 154.086288 385929.375 168.173737 415562.5625 171.112518 2540365.75 172.081207 114477.585938 172.096344 3212721.75 186.185043 156219.421875 189.123047 19788928.0 213.195557 320429.875 231.206161 1143764.5 255.206863 266601.96875 273.137512 162931.78125 273.155029 569299.6875 273.167328 477319.25 273.216583 82791608.0 273.265503 417994.5625 273.278229 630274.75 273.295624 215660.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346139 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-5-10(2)11(3)15-9-7-6-8-13(14(18)19)16-12(4)17/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t10?,11?,13-/m0/s1 INCHIAUX=ADIPTKDVBYBCCO-XIVSLSHWSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346139 SCANS=3112 53.180882 36998.617188 56.05056 51347.285156 57.070709 327768.75 57.424721 43496.480469 59.678478 38834.109375 60.045151 137254.546875 68.302834 233083.984375 76.249496 50686.316406 83.204071 49181.015625 84.081322 8807696.0 84.085274 182694.515625 85.065453 425347.59375 85.096519 104154.4375 85.1017 2432408.75 85.105782 49194.242188 86.096893 109986.5625 91.055313 49154.144531 92.549812 54384.152344 101.107674 1012481.0625 102.091454 92140.789062 102.127762 64548.402344 112.075798 324989.40625 113.06012 53729.980469 113.069221 50312.40625 115.404938 46708.386719 126.091339 4029853.75 126.10508 63507.941406 128.070419 105962.476562 128.107162 143693.03125 129.082062 197787.53125 129.086304 99021.046875 129.102188 27986040.0 129.121902 199899.453125 129.127747 71077.117188 130.086182 6480894.5 133.101273 75598.046875 143.801346 49031.078125 144.101746 173767.4375 145.133255 106714.101562 147.100601 106264.71875 147.11264 4460431.0 147.124969 95322.648438 150.128326 52333.972656 153.102005 2807037.25 153.111618 56489.183594 154.086182 512931.90625 168.174484 359889.3125 171.112564 3083554.25 172.081467 75716.398438 172.096497 3761519.5 172.111816 90233.726562 177.261795 51683.90625 185.200714 136166.96875 186.185333 273322.6875 189.087967 145275.8125 189.123123 22277482.0 213.196213 367865.4375 231.206284 1552181.875 255.20694 215161.953125 273.102997 85963.335938 273.137787 180856.953125 273.154846 646991.625 273.166931 383529.6875 273.216736 93841200.0 273.26535 573655.8125 273.278107 772035.5 273.295502 224325.8125 284.613342 63536.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346140 PEPMASS=220.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C)Cc1ccccc1 INCHI=InChI=1S/C15H25N/c1-5-12(2)14(4)16-13(3)11-15-9-7-6-8-10-15/h6-10,12-14,16H,5,11H2,1-4H3 INCHIAUX=KUWJSBDKKOCJFQ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346140 SCANS=3113 51.023911 3003.396484 55.050529 10083.449219 57.068352 3996.740723 57.070721 37619.878906 59.074131 2436.856201 61.189709 2579.761963 63.1703 2569.36499 65.039352 3593.131104 69.669594 2752.160156 77.022713 10494.12793 77.039459 5822.911133 79.117012 2942.959473 85.1017 315453.75 91.043068 9308.56543 91.054672 1477412.0 91.066711 10734.491211 92.552162 19262.441406 102.127922 56365.914062 104.062553 4269.79248 105.070107 6110.037598 110.824944 2933.828125 119.062622 5106.75293 119.067978 18743.503906 119.071411 15253.976562 119.085609 2835741.0 119.099716 16335.30957 119.103462 19753.566406 119.108147 7749.120605 120.081123 6719.983398 121.323608 3173.304443 128.143341 5866.84375 134.095749 5666.098145 136.111893 1122298.625 137.271957 2956.76709 161.072433 9120.973633 174.054657 70714.46875 178.223679 3190.027344 183.174667 3803.88208 202.04953 75825.460938 203.179352 4824.506348 220.060333 7550.959961 220.147308 15027.490234 220.162582 18714.361328 220.170502 45295.886719 220.205612 4766756.5 220.240021 21822.859375 220.250702 33372.90625 220.275925 6300.971191 END IONS BEGIN IONS TITLE=CCMSLIB00016346141 PEPMASS=325.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-5-11(2)12(3)18-7-6-15(21)19-14(16(22)23)8-13-9-17-10-20(13)4/h9-12,14,18H,5-8H2,1-4H3,(H,19,21)(H,22,23)/t11?,12?,14-/m0/s1 INCHIAUX=JQMXHACSDRDXPY-YIZWMMSDSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346141 SCANS=3114 50.22197 3287.101074 53.024849 3412.179688 57.070679 4901.171387 58.06601 20322.59375 60.058159 2753.555664 71.982498 11182.792969 81.30442 5072.006836 85.019173 18413.470703 85.101631 20913.173828 86.015221 14520.791016 90.977119 47663.164062 92.54834 3937.428711 92.553963 5808.091797 95.061363 11302.665039 96.068497 23882.537109 97.076073 8354.576172 109.076263 316347.46875 109.08197 5508.606445 109.083931 8646.833984 110.071793 5480.748047 114.127899 164322.21875 124.08709 50732.847656 126.102562 90353.34375 147.927887 3765.311279 150.102539 32863.660156 151.085236 10383.717773 152.081741 5314.393555 153.065613 107063.601562 158.963562 22118.091797 166.097443 24633.15625 166.212662 3340.092285 168.112885 205843.703125 170.092133 349810.4375 173.165024 8310.395508 174.148911 32233.951172 179.128647 14401.086914 180.112869 77612.546875 194.092377 93841.023438 197.139359 85519.71875 206.092041 9389.257812 207.956894 25231.044922 211.104645 12725.229492 212.1026 1251956.25 220.992752 12213.99707 221.989075 10737.472656 223.118423 5938.573242 224.10257 519226.5 241.128967 712236.0 241.796097 4030.545898 244.118011 3895.20752 246.880127 4100.192383 247.162476 3719.428467 262.102142 7876.047363 281.232758 11201.599609 325.141449 15638.386719 325.15918 11305.820312 325.222748 2340485.5 325.28421 9992.056641 325.303558 16949.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016346142 PEPMASS=347.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-5-11(2)12(3)18-7-6-15(21)19-14(16(22)23)8-13-9-17-10-20(13)4/h9-12,14,18H,5-8H2,1-4H3,(H,19,21)(H,22,23)/t11?,12?,14-/m0/s1 INCHIAUX=JQMXHACSDRDXPY-YIZWMMSDSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346142 SCANS=3115 57.388271 2319.99292 71.978722 4267.080566 71.98275 116796.3125 85.014 4022.750732 85.01899 81054.117188 86.009903 4495.524414 86.01535 175290.21875 86.019676 2484.981201 86.020752 3245.889648 86.800034 3990.929199 90.977119 327639.375 90.982033 4497.693848 105.042374 7587.610352 108.987381 3072.667725 114.127769 7214.98877 119.057983 4389.282715 146.068619 5411.816895 152.081436 2744.28833 153.005676 5275.264648 154.002304 6874.535156 155.2435 2601.678223 158.963852 112240.609375 159.479813 2762.484619 162.382507 2553.75293 175.04776 20157.404297 178.11998 85374.65625 180.076202 7995.762695 180.101166 6453.133789 190.094254 3484.19873 192.074036 368622.03125 195.147568 2932.18457 196.131149 21098.845703 203.090988 4680.401367 207.092072 22956.169922 207.956589 162186.8125 207.976624 5997.487793 216.073868 9057.352539 219.09021 3084.156494 220.993347 10861.556641 221.059036 4846.699707 221.989136 26875.332031 234.084457 231037.46875 246.084457 109177.125 263.111145 14198.370117 269.144012 3952.719238 275.108582 2970.203369 283.311249 2915.683105 303.215454 9060.267578 316.855072 3039.512451 318.197296 7575.458008 320.212524 15732.369141 329.196594 3517.200195 347.116882 8078.975098 347.204681 1083766.0 361.92453 2755.039795 END IONS BEGIN IONS TITLE=CCMSLIB00016346143 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-5-13(2)14(3)21-16(12-18(23)24)19(25)22-17(20(26)27-4)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,21H,5,11-12H2,1-4H3,(H,22,25)(H,23,24) INCHIAUX=YMPMHGHDISFXJO-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:4790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346143 SCANS=3116 50.017269 1799.165161 53.718342 1846.618408 62.481331 2094.779785 73.065376 5241.017578 74.068497 2325.863525 85.101723 2911.852783 88.039879 12831.764648 89.060204 14446.914062 92.553108 2758.429688 102.594711 2136.738281 118.309647 2409.045654 120.08078 20222.695312 123.080643 2586.182373 129.017838 3190.560059 133.085617 10553.734375 163.074738 4005.51709 164.164902 2309.722168 172.132996 59379.878906 175.086227 12817.947266 176.065598 3106.143799 177.112061 5978.594238 180.101578 47451.773438 195.123306 3768.345459 200.069901 9967.182617 217.096848 4086.121338 235.107285 37696.578125 239.04393 2491.057617 245.09166 5735.279785 260.091431 12767.189453 263.102417 2636.526855 263.138763 3136.209473 277.117676 6590.004883 295.128601 16209.446289 319.200134 23825.132812 326.830139 2276.73877 344.52533 2452.961182 379.123962 4544.162598 379.219727 44199.621094 379.271179 2916.939209 379.282776 2052.043945 END IONS BEGIN IONS TITLE=CCMSLIB00016346144 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-5-13(2)14(3)21-16(12-18(23)24)19(25)22-17(20(26)27-4)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,21H,5,11-12H2,1-4H3,(H,22,25)(H,23,24) INCHIAUX=YMPMHGHDISFXJO-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346144 SCANS=3117 52.91116 6721.111328 57.068329 9534.092773 57.07074 102663.46875 58.776119 15654.06543 59.011238 6864.954102 59.01408 9922.650391 70.029404 125370.960938 70.066254 16862.058594 73.936974 8543.856445 77.039459 14205.019531 77.107964 6272.445801 79.570747 6908.357422 85.101692 776413.1875 86.345741 6913.708984 88.039787 2263401.25 91.054497 208514.390625 92.552269 21797.925781 94.803757 14529.040039 97.223457 7441.224121 98.024353 22814.177734 98.060341 7667.164551 102.12822 23008.763672 103.054123 48020.890625 114.091438 47446.15625 116.070702 141042.65625 119.073143 14812.279297 120.057999 10298.234375 120.063141 28756.800781 120.080841 4392904.0 120.094681 19447.738281 120.098732 29007.464844 120.721992 7162.907227 121.06472 270859.1875 128.143295 179729.015625 129.069916 10127.052734 130.064972 250973.90625 130.074524 14400.504883 131.04895 208515.921875 132.101593 76861.859375 135.079941 11817.227539 144.080429 22452.462891 146.096832 18084.015625 146.45546 8247.212891 147.091202 62616.582031 148.075317 45761.628906 152.656036 8689.777344 154.121765 16563.689453 157.064911 37924.515625 157.076004 8723.489258 158.059418 16855.339844 162.068069 8621.064453 163.075027 487909.375 164.070541 17660.210938 172.075699 226906.296875 172.093079 19335.068359 172.101944 69547.976562 172.108566 43729.648438 172.132889 8842517.0 172.157669 50472.761719 172.163605 63147.695312 172.180679 12137.827148 175.086273 3063739.25 175.117416 16733.308594 176.070633 35800.609375 178.085648 17556.730469 178.605377 8106.588379 180.059402 25290.285156 180.068344 65157.367188 180.076111 46292.042969 180.101547 8479184.0 180.128036 46564.964844 180.134521 59359.996094 180.153152 12398.890625 182.059967 87822.789062 183.067444 12066.232422 189.101822 159208.125 190.085999 277625.71875 200.021088 10480.702148 200.070251 2114099.25 203.08107 180974.390625 203.117325 55102.203125 206.117599 9602.005859 210.053574 10791.926758 216.195496 798348.5 217.096786 643699.125 218.080795 252200.84375 228.065155 233049.40625 231.184113 18240.8125 233.12767 8539.296875 235.045349 18661.912109 235.057938 46481.414062 235.068573 24291.707031 235.107239 6053413.5 235.146881 31309.767578 235.156036 44719.207031 242.08046 37922.195312 245.091599 744988.3125 246.076431 43305.226562 249.123032 51883.988281 259.152283 12612.510742 259.17984 265357.1875 260.091217 1709488.5 263.102142 504564.0625 263.138214 179396.796875 277.117737 1149232.125 278.101746 91492.25 295.128174 2402391.0 319.123169 19645.908203 319.200928 2886551.5 319.278687 23106.171875 361.212616 44032.914062 379.092896 18217.650391 379.120514 47128.242188 379.140869 28541.535156 379.221924 6851709.0 379.301758 40669.21875 379.321991 52845.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016346145 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-5-13(2)14(3)21-16(12-18(23)24)19(25)22-17(20(26)27-4)11-15-9-7-6-8-10-15/h6-10,13-14,16-17,21H,5,11-12H2,1-4H3,(H,22,25)(H,23,24) INCHIAUX=YMPMHGHDISFXJO-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346145 SCANS=3118 57.07069 1938508.375 60.082939 352948.9375 66.789688 392996.96875 70.029472 2009940.625 73.641808 406220.25 83.519669 422278.78125 85.101753 15178000.0 88.039848 37438136.0 88.044197 399856.9375 88.047699 566504.75 91.054497 3478875.25 92.552933 2563171.75 103.054863 1073670.875 116.070808 2170541.5 120.08091 77541536.0 120.087593 1409297.375 121.064934 4265807.0 128.143387 3890773.0 130.065063 3821368.75 131.049225 3563584.75 144.080566 684257.5 147.091125 965664.0625 147.458908 482273.0625 148.07547 1022173.75 154.121552 578133.0625 157.06514 502633.4375 163.075104 8627639.0 172.075684 4121259.75 172.102264 1333713.375 172.13298 172199840.0 172.163742 1317757.25 175.08638 58305436.0 175.584152 456933.34375 176.070435 682412.1875 180.068604 1347243.125 180.101685 162409312.0 182.05983 1987288.125 189.101883 2399857.25 190.08606 4812580.0 200.051544 923582.25 200.070465 39556292.0 200.089752 1094790.75 203.081177 3921556.5 203.118698 1041211.875 217.096848 12481737.0 218.081284 4678173.0 228.065277 3990767.0 235.107376 130562000.0 245.091675 16791218.0 246.07605 956407.5 249.123047 824407.25 259.179718 5205245.0 260.091461 38475296.0 263.102264 10564935.0 263.138275 3226671.5 277.117828 23514912.0 278.102386 2101994.75 295.128326 54964496.0 319.201141 66493228.0 361.211609 1154003.875 379.121674 1201370.375 379.222137 164216816.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346146 PEPMASS=311.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H26N4O3/c1-4-10(2)11(3)17-6-5-14(20)19-13(15(21)22)7-12-8-16-9-18-12/h8-11,13,17H,4-7H2,1-3H3,(H,16,18)(H,19,20)(H,21,22) INCHIAUX=OWFWPDPHCKDGBE-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346146 SCANS=3119 55.01889 12058.529297 58.065941 100978.039062 62.340679 11151.246094 72.045128 18602.914062 73.457336 10500.429688 77.80088 14574.879883 82.053619 19188.324219 82.095749 11275.450195 83.060791 14031.082031 85.101624 150619.125 90.05545 159334.484375 92.547798 13366.947266 92.55294 47508.632812 93.045883 15246.839844 95.060463 73975.851562 104.321953 14075.086914 110.071503 3157973.5 112.087563 21707.164062 114.127876 1121780.75 114.139557 16871.982422 122.071449 36559.394531 134.071289 22290.527344 136.086777 13120.131836 138.066071 80644.726562 146.070938 23003.943359 152.081635 2262188.0 156.076584 2665758.0 156.137741 14025.367188 164.067657 26533.580078 164.081604 389655.71875 165.677689 13334.485352 168.113007 11964.896484 174.148636 3034015.25 180.059982 22134.853516 180.076431 1064495.875 181.108231 111149.070312 182.092026 26999.248047 192.076294 113391.4375 198.087036 3895175.0 209.102951 33763.59375 210.086929 1530553.125 212.102081 34085.347656 224.101181 14665.120117 226.110184 12764.141602 227.113052 189700.03125 268.378632 14073.454102 311.207062 5180870.5 311.280518 28596.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016346147 PEPMASS=333.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H26N4O3/c1-4-10(2)11(3)17-6-5-14(20)19-13(15(21)22)7-12-8-16-9-18-12/h8-11,13,17H,4-7H2,1-3H3,(H,16,18)(H,19,20)(H,21,22) INCHIAUX=OWFWPDPHCKDGBE-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346147 SCANS=3120 50.950031 1768.246094 53.140881 1757.321899 65.744301 2331.998291 71.635719 2111.570312 83.010696 3131.361572 83.295891 2278.781006 86.015167 10556.77832 90.976967 2299.708984 92.552139 9135.049805 95.010727 4511.059082 110.071503 5840.63916 117.399673 2114.828369 124.044952 2167.698975 128.106567 3514.447998 132.053131 8778.607422 133.037064 8733.888672 145.133591 12719.110352 160.034317 2939.512451 160.047882 137722.4375 160.0578 3167.699463 167.115463 5576.342285 170.966461 2463.371338 178.05835 316658.8125 178.119904 3876.542969 184.624329 2189.659668 189.123398 3491.962158 191.562714 2699.988525 196.130554 237823.0 196.149017 5362.226562 202.059052 3102.26123 203.961441 2872.629639 220.068848 77362.335938 232.068802 225430.234375 257.353699 2341.95752 271.188629 6631.959961 281.046783 2437.763184 289.199615 3421.989258 315.178345 6017.389648 333.188843 583356.875 333.272064 7010.553223 333.61377 2873.56958 END IONS BEGIN IONS TITLE=CCMSLIB00016346148 PEPMASS=260.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C12H25N3O3/c1-4-8(2)9(3)15-10(11(16)17)6-5-7-14-12(13)18/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H3,13,14,18)/t8?,9?,10-/m0/s1 INCHIAUX=NZJWBBKKXBXVNW-RTBKNWGFSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346148 SCANS=3121 50.650902 3270.792236 50.708931 3282.66626 52.465611 3661.326904 55.5345 3221.85498 57.070702 14452.071289 60.791679 5143.896484 70.062019 8168.494629 70.065819 153420.609375 85.101677 253619.671875 92.550697 17322.492188 97.076469 10569.477539 98.020821 3824.637207 102.12146 7507.20459 102.128021 104734.734375 113.071114 442181.6875 114.055153 63955.011719 115.08017 3525.525879 115.086723 206412.8125 115.09343 3858.617676 116.070747 97384.789062 130.097488 12058.842773 131.081909 5535.770508 133.096954 9928.140625 141.056305 3700.310059 141.06543 23638.990234 142.04982 15373.648438 147.827011 4137.821777 159.049057 9652.981445 159.076202 1684235.875 162.013611 16109.09375 176.102829 93062.953125 192.024002 40002.0 199.179977 130660.765625 200.164551 61760.078125 214.190994 12378.78125 217.169968 8401.768555 217.190735 151444.796875 217.206894 3463.710449 242.183578 4610.035645 243.117889 13186.12793 243.169861 1876602.125 260.139801 12553.606445 260.196411 1618960.75 261.788208 5548.136719 280.909485 5072.524414 END IONS BEGIN IONS TITLE=CCMSLIB00016346149 PEPMASS=282.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C12H25N3O3/c1-4-8(2)9(3)15-10(11(16)17)6-5-7-14-12(13)18/h8-10,15H,4-7H2,1-3H3,(H,16,17)(H3,13,14,18)/t8?,9?,10-/m0/s1 INCHIAUX=NZJWBBKKXBXVNW-RTBKNWGFSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346149 SCANS=3122 54.541302 4379.404785 55.94812 4755.315918 61.238762 4724.555176 70.016281 4771.125 70.543457 6387.351562 72.412582 4962.905273 84.198311 5108.820312 84.626511 5039.632324 85.709213 5329.776367 86.356506 4934.04834 90.212639 6454.762695 91.442871 5759.113281 92.047256 31027.527344 92.552521 19914.828125 112.749527 5422.532715 137.068787 5926.751953 138.052338 737003.5 144.316681 6659.574707 151.047745 16928.533203 153.063202 1213956.125 155.078979 23051.542969 164.031738 38671.292969 180.074478 7949.276855 181.058105 244578.671875 193.167709 44309.78125 195.183075 37968.367188 198.069809 5059.80957 198.084625 320920.96875 221.162216 96297.03125 222.145493 12841.423828 236.173248 75577.726562 238.18866 24032.855469 239.172485 238776.75 264.167816 202443.59375 265.121582 7195.187012 265.151794 505873.46875 265.193604 8251.65918 282.11322 38137.445312 282.129089 21712.390625 282.178192 4687555.0 282.242462 27647.587891 END IONS BEGIN IONS TITLE=CCMSLIB00016346150 PEPMASS=247.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N2O3/c1-4-8(2)9(3)14-7-10(15)5-6-11(13)12(16)17/h8-11,14-15H,4-7,13H2,1-3H3,(H,16,17)/t8?,9?,10?,11-/m0/s1 INCHIAUX=MNVKAOGUSJFOBZ-QUBJWBRDSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346150 SCANS=3123 50.437969 2226.442139 51.594479 2277.372803 55.055119 8556.208984 56.050331 12088.371094 57.070759 16461.259766 58.066059 2902.498291 61.799438 5284.131836 74.024353 17287.064453 82.065659 164204.96875 83.049454 2876.173096 84.081268 36614.875 85.096489 7083.782715 85.101677 145893.109375 92.550499 8545.4375 99.092102 28320.248047 100.076019 402194.53125 101.06015 9856.848633 102.127937 72707.382812 104.9925 6726.743652 107.049263 7629.871582 116.070663 3561.286865 117.102226 12372.21582 120.081146 4042.508789 120.966263 10203.657227 124.086922 289260.78125 127.08638 34397.238281 128.070541 1180095.75 128.090195 8075.556152 128.143143 20123.480469 135.044052 18469.585938 137.059204 4406.839844 145.096909 389576.21875 146.01889 9505.541016 146.068802 4019.882568 146.080948 236813.828125 148.0755 9119.385742 148.086685 12056.673828 151.062805 6206.697266 151.074997 6751.644531 158.117401 6454.544434 163.107407 240498.859375 163.121918 3626.410889 165.113312 9891.270508 166.085999 1276073.125 166.115143 8619.486328 167.089813 26401.962891 167.115219 39558.582031 183.185471 18174.828125 184.096466 190274.875 184.113159 7015.966309 185.100021 4673.694336 189.112946 5736.00293 201.195892 93157.734375 206.039062 7376.510254 206.078293 109002.703125 206.097855 5310.877441 206.141266 12622.801758 207.322159 3914.630371 208.141357 4654.560059 211.179337 7717.657227 212.164047 65141.558594 218.095383 12916.774414 220.160751 3458.051514 229.190598 205332.21875 229.213898 6895.584961 230.174377 30398.242188 247.10495 10078.207031 247.146988 16626.078125 247.201096 2543021.0 247.25502 16540.744141 END IONS BEGIN IONS TITLE=CCMSLIB00016346151 PEPMASS=247.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C12H26N2O3/c1-4-8(2)9(3)14-11(12(16)17)6-5-10(15)7-13/h8-11,14-15H,4-7,13H2,1-3H3,(H,16,17)/t8?,9?,10?,11-/m0/s1 INCHIAUX=RZLYNQLYENONMQ-QUBJWBRDSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346151 SCANS=3124 50.437969 2226.442139 51.594479 2277.372803 55.055119 8556.208984 56.050331 12088.371094 57.070759 16461.259766 58.066059 2902.498291 61.799438 5284.131836 74.024353 17287.064453 82.065659 164204.96875 83.049454 2876.173096 84.081268 36614.875 85.096489 7083.782715 85.101677 145893.109375 92.550499 8545.4375 99.092102 28320.248047 100.076019 402194.53125 101.06015 9856.848633 102.127937 72707.382812 104.9925 6726.743652 107.049263 7629.871582 116.070663 3561.286865 117.102226 12372.21582 120.081146 4042.508789 120.966263 10203.657227 124.086922 289260.78125 127.08638 34397.238281 128.070541 1180095.75 128.090195 8075.556152 128.143143 20123.480469 135.044052 18469.585938 137.059204 4406.839844 145.096909 389576.21875 146.01889 9505.541016 146.068802 4019.882568 146.080948 236813.828125 148.0755 9119.385742 148.086685 12056.673828 151.062805 6206.697266 151.074997 6751.644531 158.117401 6454.544434 163.107407 240498.859375 163.121918 3626.410889 165.113312 9891.270508 166.085999 1276073.125 166.115143 8619.486328 167.089813 26401.962891 167.115219 39558.582031 183.185471 18174.828125 184.096466 190274.875 184.113159 7015.966309 185.100021 4673.694336 189.112946 5736.00293 201.195892 93157.734375 206.039062 7376.510254 206.078293 109002.703125 206.097855 5310.877441 206.141266 12622.801758 207.322159 3914.630371 208.141357 4654.560059 211.179337 7717.657227 212.164047 65141.558594 218.095383 12916.774414 220.160751 3458.051514 229.190598 205332.21875 229.213898 6895.584961 230.174377 30398.242188 247.10495 10078.207031 247.146988 16626.078125 247.201096 2543021.0 247.25502 16540.744141 END IONS BEGIN IONS TITLE=CCMSLIB00016346152 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCCNC(C)=O INCHI=InChI=1S/C13H28N2O/c1-5-11(2)12(3)14-9-7-6-8-10-15-13(4)16/h11-12,14H,5-10H2,1-4H3,(H,15,16) INCHIAUX=WDXWMKVAVKSLOH-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346152 SCANS=3125 50.31284 50553.582031 52.325851 58724.839844 57.070782 222915.96875 57.305889 176426.296875 60.045269 168015.125 69.070717 122223.328125 72.045036 1068503.0 74.834869 63975.019531 76.259811 78894.171875 85.101761 1617491.875 85.106781 143156.640625 86.089233 93980.460938 86.096916 5958645.0 92.550117 221629.640625 102.128113 90394.28125 103.123283 255524.140625 128.106949 19229010.0 128.143082 555054.3125 145.110092 151457.203125 145.133331 31467908.0 145.171249 102899.046875 159.873856 78615.710938 170.190216 278457.78125 229.139267 112438.460938 229.166183 249493.234375 229.179733 666952.5 229.19046 554881.3125 229.227066 93244752.0 229.274063 588547.4375 229.328049 107017.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016346153 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCCNC(C)=O INCHI=InChI=1S/C13H28N2O/c1-5-11(2)12(3)14-9-7-6-8-10-15-13(4)16/h11-12,14H,5-10H2,1-4H3,(H,15,16) INCHIAUX=WDXWMKVAVKSLOH-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346153 SCANS=3126 50.011299 29069.337891 50.98526 29984.853516 55.0746 32691.009766 57.070751 154359.0625 57.305771 119450.867188 60.045238 94919.429688 69.070633 96534.609375 72.041733 63655.277344 72.045143 660165.125 73.385323 38907.457031 77.721382 43551.21875 80.076401 38430.570312 85.101723 1091261.25 85.106667 75719.429688 86.096977 3537741.75 86.102654 42150.363281 92.549942 96006.289062 103.123253 96799.351562 128.10701 11178784.0 128.143311 1073953.125 140.963776 38006.019531 145.133392 17099386.0 170.190186 156562.625 229.17955 353247.59375 229.189499 225700.015625 229.227142 49695972.0 229.264221 671542.875 229.2742 266278.75 229.287888 128611.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346154 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-5-7(2)8(3)12-10(11(14)15)6-16-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7?,8?,10-/m0/s1 INCHIAUX=KGXRJWUVRDMOGI-KTOWXAHTSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346154 SCANS=3127 51.138519 55147.546875 51.949341 60741.171875 56.555901 61804.398438 57.070721 1088294.625 58.037781 78280.40625 58.284328 72233.171875 60.045189 844982.1875 61.48082 58097.226562 63.924641 54284.246094 70.029297 171189.09375 80.291901 64143.636719 84.044983 196684.453125 85.101723 12699246.0 88.039818 17155856.0 92.550117 284917.90625 102.01368 74586.867188 102.055283 2365877.75 103.039597 69014.820312 106.050133 14016126.0 130.049835 7203539.0 131.02594 52245.914062 131.033783 3040514.5 131.043777 136391.453125 148.051102 525114.875 148.060211 29001930.0 148.084671 175169.546875 172.132919 4228263.0 186.148605 280227.78125 190.143372 181749.640625 201.76384 93689.992188 232.153992 24174194.0 232.190399 157689.859375 232.231277 112296.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016346155 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-5-7(2)8(3)12-10(11(14)15)6-16-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7?,8?,10-/m0/s1 INCHIAUX=KGXRJWUVRDMOGI-KTOWXAHTSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346155 SCANS=3128 52.2397 70313.390625 57.067989 104519.757812 57.07066 1118604.125 60.045139 978964.875 70.029282 165822.453125 78.575218 67611.226562 84.04483 240988.515625 85.101677 11051104.0 85.105721 120036.359375 88.039757 16062844.0 92.552307 220168.953125 95.190369 68916.484375 102.055168 2026129.875 106.050056 13759894.0 120.608093 75050.304688 130.049728 6045214.5 130.057495 89490.101562 131.033707 2944799.75 131.043777 99511.890625 148.06012 24845994.0 161.939743 76609.226562 170.26181 87348.351562 172.117569 132721.171875 172.132782 3824297.5 172.143829 78114.4375 186.14856 235062.859375 190.143127 174946.515625 218.508041 76231.226562 232.105103 128382.78125 232.153793 21081622.0 232.171478 488742.28125 245.925537 87886.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016346156 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-5-7(2)8(3)12-10(11(14)15)6-16-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7?,8?,10-/m0/s1 INCHIAUX=KGXRJWUVRDMOGI-KTOWXAHTSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346156 SCANS=3129 50.578201 51214.234375 51.982639 50983.75 53.807339 64289.757812 54.210819 62442.617188 56.438751 54108.40625 57.070709 658986.5625 60.045181 564939.8125 60.807251 59402.792969 64.232231 62425.992188 70.029343 113213.882812 78.046722 63466.769531 84.04509 85971.71875 85.1017 8405480.0 88.039787 10981501.0 92.5504 226160.203125 102.055351 1332918.25 106.050117 9072645.0 130.049789 4402311.5 131.033829 1842098.625 131.043747 86161.320312 148.060181 19053308.0 153.591675 68722.304688 166.767151 70562.609375 172.132889 2822193.25 181.005173 73276.390625 186.148544 217209.203125 190.142685 66733.398438 232.1539 17058006.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346157 PEPMASS=254.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-5-7(2)8(3)12-10(11(14)15)6-16-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7?,8?,10-/m0/s1 INCHIAUX=KGXRJWUVRDMOGI-KTOWXAHTSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346157 SCANS=3130 58.103222 1586.58374 64.792831 1566.470947 83.010941 2069.343262 91.054779 2397.740234 91.257721 1980.037842 92.550247 2380.436523 98.292908 2062.933105 103.6203 1803.291016 113.004021 2078.263672 119.17334 2012.248779 128.143005 7110.657715 134.059616 12632.529297 136.112137 2871.704346 148.31723 1710.724121 151.074738 3947.531738 152.031342 5698.913574 152.079529 2291.880615 153.080887 4478.869141 166.085999 8014.461426 170.042679 2516.958984 194.114838 29337.316406 203.362686 1938.577148 223.29007 1989.336914 236.125214 23638.597656 236.163391 9062.964844 254.135712 57365.671875 254.192001 8209.265625 254.283997 1902.915527 END IONS BEGIN IONS TITLE=CCMSLIB00016346158 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCC(O)c1ccccc1 INCHI=InChI=1S/C14H23NO/c1-4-11(2)12(3)15-10-14(16)13-8-6-5-7-9-13/h5-9,11-12,14-16H,4,10H2,1-3H3 INCHIAUX=PTONMRWWODMEAQ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346158 SCANS=3131 51.04298 317397.1875 52.43552 260240.828125 55.54557 412467.3125 56.512341 254990.625 57.070751 2134848.0 60.36956 273595.25 73.12442 317885.0 85.101723 18344916.0 91.05484 753486.0625 92.550003 665162.875 93.053093 300921.875 93.070503 707590.9375 103.054527 1863089.125 105.070168 1382806.375 120.063072 2058687.25 120.080887 305804256.0 131.429398 324320.65625 132.366211 369712.625 138.091354 2443102.5 148.111771 4677521.0 177.508362 350238.0625 189.591034 377514.9375 194.685974 329198.40625 204.174438 148745872.0 222.184875 121384848.0 222.230377 730371.75 225.598511 327617.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346159 PEPMASS=226.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCOP(=O)(O)O INCHI=InChI=1S/C8H20NO4P/c1-4-7(2)8(3)9-5-6-13-14(10,11)12/h7-9H,4-6H2,1-3H3,(H2,10,11,12) INCHIAUX=KRJPBPJTXWINQE-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346159 SCANS=3132 50.211071 14729.147461 55.72971 16764.328125 57.070671 34440.949219 61.921638 18282.353516 73.384354 22257.277344 75.282516 20297.25 82.379883 27163.15625 82.433983 20371.494141 85.101677 715369.375 92.552071 61483.957031 94.016373 18909.521484 99.890907 20513.734375 101.10022 18776.382812 105.069794 37632.535156 107.158974 18962.78125 125.418762 18619.283203 128.123444 144017.625 128.127533 101262.640625 128.143311 19151470.0 128.159149 113329.65625 128.162979 147738.953125 128.168808 46843.582031 128.179855 22497.878906 128.22081 21041.714844 142.026199 659707.75 167.089569 34657.128906 226.119751 6982170.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346160 PEPMASS=248.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCOP(=O)(O)O INCHI=InChI=1S/C8H20NO4P/c1-4-7(2)8(3)9-5-6-13-14(10,11)12/h7-9H,4-6H2,1-3H3,(H2,10,11,12) INCHIAUX=KRJPBPJTXWINQE-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346160 SCANS=3133 61.182468 14427.128906 64.159088 12247.489258 85.101677 198623.984375 92.549263 44107.167969 99.787941 13437.941406 100.075974 24624.515625 120.966133 5189556.5 120.984131 44561.320312 124.087029 33602.5 125.090584 17802.316406 128.070236 39009.257812 128.143295 8239880.5 128.15892 55670.882812 128.162964 65181.871094 129.074371 21791.423828 134.792923 17131.351562 138.97641 90875.921875 146.10025 23834.828125 150.125046 35669.347656 151.075943 14311.980469 161.990707 18352.054688 166.085922 34533.605469 167.089508 179234.71875 185.099747 37935.183594 195.385681 18169.814453 230.194519 16089.639648 239.699203 14795.941406 248.101608 1406981.625 248.204086 238321.046875 250.056473 13229.147461 266.112061 18614.652344 266.981354 14322.920898 END IONS BEGIN IONS TITLE=CCMSLIB00016346161 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO6P/c1-4-6(2)7(3)10-8(9(11)12)5-16-17(13,14)15/h6-8,10H,4-5H2,1-3H3,(H,11,12)(H2,13,14,15)/t6?,7?,8-/m0/s1 INCHIAUX=DBWLGLQMUKANLZ-RRQHEKLDSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346161 SCANS=3134 53.150181 3250.668945 57.070709 25883.5 70.029312 19286.449219 84.081238 3325.438232 85.10173 458065.78125 85.462288 3678.769775 88.039833 1781827.5 92.550079 14643.21875 92.555672 7087.791992 96.375107 3499.943115 98.007683 4670.430176 98.096947 4445.82959 102.055428 16921.607422 116.732063 3767.608398 126.127701 8072.76123 140.010788 12206.337891 170.627228 4423.864258 172.067307 4921.440918 172.084503 6475.653809 172.093567 9161.392578 172.102386 28217.087891 172.108459 26301.505859 172.13295 3921763.0 172.157593 19778.835938 172.16394 30334.474609 182.120819 4281.795898 186.016022 214905.6875 224.10437 9438.133789 270.109619 823836.25 270.18573 6524.205078 270.264038 44480.054688 270.314484 13666.273438 285.803955 4341.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016346162 PEPMASS=292.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO6P/c1-4-6(2)7(3)10-8(9(11)12)5-16-17(13,14)15/h6-8,10H,4-5H2,1-3H3,(H,11,12)(H2,13,14,15)/t6?,7?,8-/m0/s1 INCHIAUX=DBWLGLQMUKANLZ-RRQHEKLDSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:2612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346162 SCANS=3135 56.2686 2166.369385 68.000122 1718.586792 75.233757 2028.225586 92.944054 1979.292114 117.295753 2040.607422 120.96624 35847.613281 134.096634 2937.178467 148.537048 2049.739014 150.125275 6816.416504 168.135956 5468.191895 172.132828 5194.061523 194.024567 2437.118896 194.115021 106463.570312 196.559814 1885.79541 198.777115 2353.182861 204.173126 2362.447266 274.251099 2679.341064 292.091156 5895.851562 292.22757 4503.753418 292.262726 8270.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016346163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C10H22NO6P/c1-5-6(2)7(3)11-9(10(12)13)8(4)17-18(14,15)16/h6-9,11H,5H2,1-4H3,(H,12,13)(H2,14,15,16)/t6?,7?,8-,9+/m1/s1 INCHIAUX=QYXYVOBCIKJBIE-YNTFGVKOSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:2549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346163 SCANS=3136 56.047531 29912.681641 56.050308 587541.4375 57.034088 21815.4375 57.070789 87914.898438 60.453831 15944.107422 67.892693 16428.1875 74.061043 19033.708984 78.599297 17580.875 84.044907 172901.15625 84.081543 23921.939453 85.1017 1355920.875 102.037323 24029.146484 102.055267 7750728.5 140.142899 101292.851562 163.78891 19378.123047 168.13736 120579.21875 186.113831 152438.109375 186.121796 136965.796875 186.148605 23989102.0 186.183548 141213.078125 191.55101 19546.291016 200.031219 165945.15625 218.159439 22445.478516 226.456772 20386.830078 284.125244 2434801.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346164 PEPMASS=306.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C10H22NO6P/c1-5-6(2)7(3)11-9(10(12)13)8(4)17-18(14,15)16/h6-9,11H,5H2,1-4H3,(H,12,13)(H2,14,15,16)/t6?,7?,8-,9+/m1/s1 INCHIAUX=QYXYVOBCIKJBIE-YNTFGVKOSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch3_P3_E11.mzML:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346164 SCANS=3137 50.188431 2007.72229 52.032219 2474.368408 59.009232 2093.005859 62.397671 2398.858154 74.039627 2101.536133 85.101646 11899.799805 89.368393 2327.327393 92.549561 2721.604736 102.055206 43245.140625 116.052803 8430.355469 117.737213 2279.741211 120.966103 69062.382812 124.037071 2916.825439 138.976181 3892.297119 142.158752 5980.50293 151.075089 2629.189697 152.140671 59280.964844 164.140717 59704.910156 180.13559 14862.438477 182.151291 119247.617188 182.164078 1619.729614 186.148529 130217.898438 208.08934 10041.985352 208.098969 7177.162109 208.130386 1513275.25 208.170792 8844.613281 208.182617 3928.660645 226.141266 5000.973633 306.106995 136086.59375 306.243866 3833.995117 306.279785 2970.757324 END IONS BEGIN IONS TITLE=CCMSLIB00016346165 PEPMASS=548.417 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Icosanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C30H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-30-33-28-27(29(38)34-30)32-23-35(28)26-21-24(37)25(22-36)39-26/h23-26,36-37H,2-22H2,1H3,(H2,31,33,34,38)/t24-,25+,26+/m0/s1 INCHIAUX=MHYNFQYLLQZTKO-JIMJEQGWSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346165 SCANS=3138 74.367577 2590.21875 89.609543 2647.874756 108.090057 4674.007812 112.591881 3336.241455 114.944633 2750.465332 126.383636 2437.313965 128.04538 2908.925781 129.647171 2579.818604 137.045334 3375.962646 138.655899 3470.527344 152.056641 64882.636719 153.040985 8106.685547 160.646759 2782.103027 177.75676 2996.574707 210.298965 3110.863281 226.014038 3217.310547 309.021545 3318.97998 346.725372 3106.624756 432.369293 920212.5 453.528778 3358.447754 END IONS BEGIN IONS TITLE=CCMSLIB00016346166 PEPMASS=570.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Icosanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C30H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-30-33-28-27(29(38)34-30)32-23-35(28)26-21-24(37)25(22-36)39-26/h23-26,36-37H,2-22H2,1H3,(H2,31,33,34,38)/t24-,25+,26+/m0/s1 INCHIAUX=MHYNFQYLLQZTKO-JIMJEQGWSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346166 SCANS=3139 50.633781 2302.094727 84.39666 2503.248047 87.705254 2879.783203 92.551262 3745.353271 93.289787 2831.387695 122.071739 27121.945312 144.047943 5019.784668 174.684418 2926.247559 245.001358 2908.362061 265.112061 6104.255859 345.089325 2767.241943 425.25946 3188.575439 427.405518 4204.427734 454.351105 65863.65625 500.994202 3832.587158 570.397217 19782.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016346167 PEPMASS=434.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-26-24(27(30)31)21-20-22-25(26)29/h20-22,28-29H,2-19,23H2,1H3,(H,30,31) INCHIAUX=GGUJXDLUXHORMR-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346167 SCANS=3140 52.927181 2136.853027 57.070702 4740.081543 69.070389 2691.351318 71.086311 5755.758789 85.076469 6401.439453 92.549782 7142.734863 92.555153 4900.539551 102.528938 2537.352539 108.58934 2531.340332 110.060173 5122.239258 111.343742 2707.214355 116.739189 3059.59082 122.060333 10747.194336 122.071274 10382.853516 124.087387 18571.578125 132.08049 3124.895264 134.060043 19902.548828 134.088577 2638.083496 136.039276 133231.015625 138.054626 4642.034668 142.158401 3496.035156 144.08136 2630.171143 146.060074 9380.859375 150.054657 19582.757812 154.049652 26039.535156 160.075531 7511.81543 160.898026 2524.950928 185.453018 2525.332764 190.158829 9196.077148 192.045166 2490.263916 193.172791 2590.982666 194.118607 2809.66333 269.143311 32964.304688 270.14566 10515.683594 275.161194 2838.210449 277.011108 7244.955566 278.013458 9404.414062 295.206573 2512.736084 376.132172 10545.833984 388.358887 3200.520508 390.372314 3058.186768 391.373077 4436.63916 398.341553 179672.3125 416.293732 4569.938477 416.351715 315612.0625 433.694763 3556.322266 434.234253 2805.414307 434.362213 379863.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016346168 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-28-26-24(27(30)31)21-20-22-25(26)29/h20-22,28-29H,2-19,23H2,1H3,(H,30,31) INCHIAUX=GGUJXDLUXHORMR-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346168 SCANS=3141 51.679581 2115.980469 54.780651 2232.360352 65.621483 2153.487549 80.408333 2578.119141 92.553909 10890.436523 99.318893 2383.751709 104.56572 2268.911377 105.089607 2114.767578 118.304123 2387.98584 122.060852 2329.388428 122.071167 10503.458984 134.059906 3084.856445 136.039215 22557.623047 144.048416 2833.967041 150.054413 4959.166016 150.127563 2556.125 154.050125 3325.92334 335.065979 2664.703613 398.34082 32139.925781 416.351776 58191.914062 434.362427 59762.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346169 PEPMASS=548.417 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Icosanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C30H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-28-25-29(33-22-32-28)35(23-34-25)30-27(38)26(37)24(21-36)39-30/h22-24,26-27,30,36-38H,2-21H2,1H3,(H,31,32,33)/t24-,26-,27-,30-/m1/s1 INCHIAUX=PYRLRZXHAWCOGL-BQOYKFDPSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346169 SCANS=3142 74.367577 2590.21875 89.609543 2647.874756 108.090057 4674.007812 112.591881 3336.241455 114.944633 2750.465332 126.383636 2437.313965 128.04538 2908.925781 129.647171 2579.818604 137.045334 3375.962646 138.655899 3470.527344 152.056641 64882.636719 153.040985 8106.685547 160.646759 2782.103027 177.75676 2996.574707 210.298965 3110.863281 226.014038 3217.310547 309.021545 3318.97998 346.725372 3106.624756 432.369293 920212.5 453.528778 3358.447754 END IONS BEGIN IONS TITLE=CCMSLIB00016346170 PEPMASS=570.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Icosanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C30H53N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-28-25-29(33-22-32-28)35(23-34-25)30-27(38)26(37)24(21-36)39-30/h22-24,26-27,30,36-38H,2-21H2,1H3,(H,31,32,33)/t24-,26-,27-,30-/m1/s1 INCHIAUX=PYRLRZXHAWCOGL-BQOYKFDPSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346170 SCANS=3143 50.633781 2302.094727 84.39666 2503.248047 87.705254 2879.783203 92.551262 3745.353271 93.289787 2831.387695 122.071739 27121.945312 144.047943 5019.784668 174.684418 2926.247559 245.001358 2908.362061 265.112061 6104.255859 345.089325 2767.241943 425.25946 3188.575439 427.405518 4204.427734 454.351105 65863.65625 500.994202 3832.587158 570.397217 19782.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016346171 PEPMASS=390.372 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-25-20-22-26(28)23-21-25/h20-23,27-28H,2-19,24H2,1H3 INCHIAUX=XIMMNGKOWGUIBA-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346171 SCANS=3144 50.118641 13797.707031 55.62381 17532.103516 56.502899 15369.586914 57.00766 14654.950195 57.07056 15773.642578 71.086411 25399.585938 84.62233 17535.060547 90.878166 16608.226562 91.755081 15769.794922 92.553223 96176.820312 97.591652 47021.5625 107.073196 34748.570312 109.05246 33360.140625 110.251953 18586.748047 119.737694 20348.757812 122.060181 229093.109375 123.068001 427566.0 124.075798 171608.90625 136.075562 301651.09375 137.08345 2888892.0 138.091263 1018851.375 183.924194 22724.039062 189.658752 19518.242188 308.40802 21591.927734 375.348785 285550.4375 390.2659 76871.304688 390.372589 10502029.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346172 PEPMASS=630.429 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C36H59N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-37-29(28-25-22-21-23-26-28)32(40)38-30-33(41)39-31(35(42)43)36(2,3)44-34(30)39/h21-23,25-26,29-31,34,37H,4-20,24,27H2,1-3H3,(H,38,40)(H,42,43)/t29-,30-,31+,34-/m1/s1 INCHIAUX=HQUZSFSRCNPBPJ-XDPJNMPOSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346172 SCANS=3145 59.728291 2653.94165 61.820099 2836.865723 70.047318 3525.351074 92.553482 11400.771484 95.465942 2635.619385 95.63073 2727.013184 106.065727 7624.583008 114.00106 3894.64917 160.041519 3893.265381 173.40567 2946.653076 174.05513 10137.855469 192.047348 4365.123047 261.499634 3197.557861 298.345947 18071.910156 366.926697 3328.612549 386.377716 225348.140625 491.344269 3547.311279 630.429626 78748.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346173 PEPMASS=630.43 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C36H59N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-37-29(28-25-22-21-23-26-28)32(40)38-30-33(41)39-31(35(42)43)36(2,3)44-34(30)39/h21-23,25-26,29-31,34,37H,4-20,24,27H2,1-3H3,(H,38,40)(H,42,43)/t29-,30-,31+,34-/m1/s1 INCHIAUX=HQUZSFSRCNPBPJ-XDPJNMPOSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346173 SCANS=3146 50.11787 3621.406006 57.070511 3686.156494 70.047287 40164.539062 70.065628 4171.632324 71.086014 10094.602539 74.096107 3764.407959 85.101486 9726.191406 91.054138 13191.166992 92.551941 20575.158203 96.054268 4513.813477 96.592827 6814.416016 106.065483 73288.125 114.001343 28333.611328 118.064751 11631.816406 120.080727 20544.578125 121.553482 6436.330566 127.398819 3806.72583 149.25882 4291.748535 157.604202 4150.594238 160.042603 28535.001953 164.052414 35871.101562 165.065125 10214.399414 174.054764 69276.71875 183.074692 5281.604004 192.047577 54672.039062 193.060715 10693.271484 211.070602 9701.787109 218.401566 4153.658203 259.089722 6701.10791 296.331451 4500.265137 298.346313 137463.796875 299.388214 3951.272217 305.09549 5064.540039 350.808838 4706.53125 357.63501 4235.677246 378.878357 4668.005371 386.377625 1895258.125 386.480286 12612.462891 387.380188 11232.223633 440.353455 5128.404785 630.42926 655340.875 631.428406 6516.350586 END IONS BEGIN IONS TITLE=CCMSLIB00016346174 PEPMASS=404.388 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C27H49NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-28-26-21-23-27(29-2)24-22-26/h21-24,28H,3-20,25H2,1-2H3 INCHIAUX=XFDLVNRXRPZMOX-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346174 SCANS=3147 51.160912 20406.285156 57.07082 146042.0625 66.436546 16689.617188 69.070374 21849.664062 71.086281 130770.304688 83.086113 21869.318359 85.101761 136021.640625 92.049896 22135.771484 92.549713 34992.683594 95.049751 124983.523438 95.086014 21697.824219 97.101486 33575.953125 101.095543 50007.796875 108.044823 94402.640625 109.052567 545086.625 110.060364 95951.515625 122.060204 2485101.0 123.068024 1387360.875 123.077248 47625.625 124.075813 3258840.75 134.060074 31181.882812 134.247986 20080.632812 136.075745 194776.421875 137.07843 96186.632812 151.304764 20913.376953 163.433334 20725.320312 172.760834 24401.71875 181.286926 26383.644531 193.685455 22328.373047 358.348206 24519.791016 374.342468 30119.917969 386.3414 292957.5 404.388977 12009775.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346175 PEPMASS=564.412 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C30H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-30-33-27-24(28(39)34-30)32-22-35(27)29-26(38)25(37)23(21-36)40-29/h22-23,25-26,29,36-38H,2-21H2,1H3,(H2,31,33,34,39)/t23-,25-,26-,29-/m1/s1 INCHIAUX=VCYGMTIBZZGLOL-CTDWIVFPSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346175 SCANS=3148 58.175678 2348.4729 81.596863 2662.994629 81.951607 2825.9375 91.760002 2823.780762 92.549812 3573.139648 110.903633 2887.512451 111.422729 3121.072998 120.55793 2841.885498 152.056625 8505.951172 157.649475 2633.4375 210.428024 3026.272461 268.818848 3482.516357 279.590179 3089.53418 314.910919 3264.73877 432.369476 187237.359375 432.416046 2538.591797 585.39801 3383.619385 END IONS BEGIN IONS TITLE=CCMSLIB00016346176 PEPMASS=586.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Icosanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C30H53N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31-30-33-27-24(28(39)34-30)32-22-35(27)29-26(38)25(37)23(21-36)40-29/h22-23,25-26,29,36-38H,2-21H2,1H3,(H2,31,33,34,39)/t23-,25-,26-,29-/m1/s1 INCHIAUX=VCYGMTIBZZGLOL-CTDWIVFPSA-N PUBMED=Icosanal_Amine_Batch4_P7_D5.mzML:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346176 SCANS=3149 50.48336 2946.386963 55.650181 2457.68457 55.97049 2145.650391 70.742058 2859.031982 92.549873 12258.029297 101.539253 3066.289551 104.184227 2644.358154 180.677521 2746.880615 454.350922 57725.304688 586.393555 38518.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016346177 PEPMASS=226.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C10H11NO5/c1-5(9(13)14)11-8-6(10(15)16)3-2-4-7(8)12/h2-5,11-12H,1H3,(H,13,14)(H,15,16) INCHIAUX=FMQWVFQKEIOXSZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:2501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346177 SCANS=3150 50.86636 5281.789062 65.039726 18825.730469 68.617973 5486.805176 92.551407 19144.244141 97.772087 6045.824707 112.668037 5847.513672 120.044456 21253.675781 125.655029 6188.085449 126.402588 6482.867188 126.459633 6961.691895 134.059784 53144.992188 135.031342 20059.601562 136.075577 11137.730469 153.030182 10792.3125 153.041794 153967.046875 162.02652 41209.996094 162.032379 25704.644531 162.054657 5824150.5 162.077042 34730.5625 162.082947 35983.824219 162.090591 15651.246094 180.003967 8623.349609 180.032318 57243.824219 180.038834 41961.542969 180.065201 7457063.0 180.091537 38163.40625 180.098511 53789.324219 180.107147 17107.164062 180.135086 8189.63623 190.049667 46245.835938 208.060074 178340.765625 226.047546 11381.461914 226.070526 653115.125 226.105896 14364.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016346178 PEPMASS=226.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C10H11NO5/c1-5(9(13)14)11-8-6(10(15)16)3-2-4-7(8)12/h2-5,11-12H,1H3,(H,13,14)(H,15,16) INCHIAUX=FMQWVFQKEIOXSZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346178 SCANS=3151 65.040039 9637.250977 65.072777 2222.0 65.743187 2049.907959 66.125427 2401.828369 79.745506 2534.545654 85.99823 2499.966553 91.054611 2324.789062 91.542603 2177.701416 92.549179 2656.253906 92.5541 3806.909424 99.04438 3863.727783 104.321022 2478.132568 105.070099 3994.279297 108.02327 2587.41748 110.060043 5839.571777 111.690681 2577.760986 116.049858 3308.662842 120.044327 6897.008301 121.399384 2249.863525 134.059891 32422.863281 135.032059 6960.954102 136.07576 6952.370117 137.060593 2992.758545 153.04184 78261.609375 160.075806 2562.758301 162.010193 5200.775879 162.026276 22045.646484 162.033066 11571.105469 162.054672 2950923.5 162.082626 20364.167969 162.090607 6715.380859 166.049026 3243.400391 180.022842 9039.788086 180.032074 29753.041016 180.039139 16035.577148 180.065216 3994692.5 180.091583 24043.367188 180.098282 32397.347656 180.116699 5892.37793 181.068527 5252.405273 190.049927 29057.951172 208.060043 67471.484375 226.047409 6301.499512 226.070496 346543.59375 226.106827 15617.333008 226.124557 3880.484619 226.158844 9869.407227 227.751297 2797.021729 244.273926 2985.017334 END IONS BEGIN IONS TITLE=CCMSLIB00016346179 PEPMASS=226.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C10H11NO5/c1-5(9(13)14)11-8-6(10(15)16)3-2-4-7(8)12/h2-5,11-12H,1H3,(H,13,14)(H,15,16) INCHIAUX=FMQWVFQKEIOXSZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346179 SCANS=3152 54.311611 2049.99292 62.98254 62170.949219 65.040222 8068.251465 65.690086 2383.522705 80.49366 2341.867432 84.182938 2268.139893 90.977509 10526.868164 91.055023 3860.579346 92.553223 13946.941406 106.065163 3572.791016 110.060966 4278.312012 119.049797 3165.795166 120.045013 6716.916016 134.05983 36199.308594 135.031586 5199.556152 136.075623 4092.82373 137.05954 103350.914062 138.055084 3551.07373 138.091354 8250.927734 146.022247 3283.737061 153.041809 80591.710938 153.054321 3866.773682 161.062134 3188.356934 162.026642 20221.910156 162.032944 16567.326172 162.054688 2982809.25 162.083084 18528.814453 162.0905 7074.974609 163.055054 2823.459961 177.600571 2313.765137 178.904434 4659.373047 180.004242 5390.976562 180.022583 7088.674805 180.032181 26817.119141 180.038773 16293.505859 180.065231 3928214.25 180.091385 28089.351562 180.09819 32198.882812 180.107025 10299.564453 180.134628 3821.891846 181.236435 3629.091309 182.057297 11405.195312 185.097458 4115.739746 190.049896 28140.935547 208.060043 64235.785156 209.164429 7057.158203 226.045288 34098.277344 226.069778 324379.625 226.10614 14622.808594 226.13884 14006.914062 226.158066 4792.30127 226.190491 8675.986328 226.211533 4273.46582 244.746292 2804.128662 END IONS BEGIN IONS TITLE=CCMSLIB00016346180 PEPMASS=147.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(C)C(=O)O INCHI=InChI=1S/C5H10N2O3/c1-3(5(9)10)6-7-4(2)8/h3,6H,1-2H3,(H,7,8)(H,9,10) INCHIAUX=MXEGHMONPVXZCB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346180 SCANS=3153 51.916759 2419.952881 59.037609 6252.279297 59.061192 738957.625 60.04528 6453.615234 72.081612 6348.77832 83.057053 5001.073242 83.060928 347200.9375 88.039787 19843.509766 88.07618 12022.791016 92.550583 5168.387695 101.042976 5597.209473 101.044693 5132.228516 101.049507 8322.37207 101.057419 34970.335938 101.060638 29781.804688 101.066223 99192.171875 101.071281 5132275.0 101.08239 25806.378906 101.08519 31994.853516 101.089348 11612.90625 101.096626 4128.775879 102.091713 13643.744141 105.051666 10146.996094 105.066116 1445113.125 129.06575 6189.27002 147.064758 5764.92627 147.076218 102466.648438 147.112534 7781.495117 END IONS BEGIN IONS TITLE=CCMSLIB00016346181 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c1-6(9(12)13)10-7-2-4-8(11)5-3-7/h2-6,10-11H,1H3,(H,12,13) INCHIAUX=FVRDKRIKSPRTLV-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346181 SCANS=3154 65.039337 574846.3125 80.050262 525128.625 82.324303 415079.84375 91.05497 1323854.125 92.050079 2411875.0 92.552803 2891028.25 93.033707 441454.84375 108.080811 832365.8125 109.052467 105537336.0 110.060089 1127416.625 119.049187 873669.5 120.044144 1047866.4375 136.030151 617110.9375 136.035049 591296.5625 136.047668 2103039.75 136.053726 4889736.0 136.058838 3343820.0 136.075562 720055616.0 136.097122 5019396.0 182.080978 68326488.0 182.115433 661996.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c1-6(9(12)13)10-7-2-4-8(11)5-3-7/h2-6,10-11H,1H3,(H,12,13) INCHIAUX=FVRDKRIKSPRTLV-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346182 SCANS=3155 65.03949 394883.4375 72.973396 226353.3125 73.661392 206405.578125 77.039421 286611.15625 80.050018 343817.09375 85.652489 223133.0 91.054817 531769.3125 92.050056 1438789.0 92.550774 344933.78125 103.054871 222910.390625 108.080978 381804.875 109.052467 53982028.0 110.060204 546505.9375 111.044182 235420.25 119.048882 305255.4375 120.044388 259468.328125 135.307785 319598.46875 136.035645 421452.78125 136.047638 1079760.875 136.053772 2787454.0 136.058899 2196881.75 136.075577 397020096.0 136.09288 2155493.75 136.097183 2525442.75 136.116119 297729.9375 136.120895 298178.03125 164.070618 246190.640625 182.080994 44185416.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H11NO3/c1-6(9(12)13)10-7-2-4-8(11)5-3-7/h2-6,10-11H,1H3,(H,12,13) INCHIAUX=FVRDKRIKSPRTLV-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346183 SCANS=3156 65.039703 156008.578125 80.050049 98087.429688 81.368057 63262.257812 87.064346 72288.007812 91.054733 330845.96875 92.050072 549935.0 92.553947 156803.46875 108.044693 76285.84375 108.081177 157727.640625 109.052467 19895116.0 110.060318 195744.203125 111.044151 83879.648438 120.044296 167965.8125 122.060204 337056.34375 135.309631 67587.382812 136.030136 115487.351562 136.041443 177871.359375 136.054047 900843.125 136.058853 912663.5625 136.075592 138732368.0 136.092941 576501.8125 136.097565 896583.5 136.103577 338350.5 136.115448 157884.65625 146.050552 88735.585938 146.05986 6969964.0 164.070358 11819703.0 182.080978 17154964.0 202.843292 70286.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016346184 PEPMASS=438.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H23N3O7S/c1-8(17(26)27)20-11(9-4-6-10(23)7-5-9)14(24)21-12-15(25)22-13(18(28)29)19(2,3)30-16(12)22/h4-8,11-13,16,20,23H,1-3H3,(H,21,24)(H,26,27)(H,28,29)/t8?,11?,12-,13+,16-/m1/s1 INCHIAUX=XYAHPNIWXLLRFB-GCNQMYFVSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346184 SCANS=3157 54.40556 2681.987061 55.68396 2687.202393 58.995979 3340.944092 60.303101 2935.343506 61.30941 2851.008545 64.018387 2576.003906 68.014351 3963.277344 70.029404 5816.428711 70.065826 100523.34375 71.049698 3903.510986 82.06572 3587.658691 83.568657 3295.779785 84.665619 3083.734863 85.011162 3697.339844 86.006477 26393.716797 88.127487 3237.486816 90.0439 5691.041504 90.055428 1081499.75 90.066742 6526.750488 91.021584 3393.301025 91.054863 7877.981934 92.547668 7312.297363 92.553902 14778.171875 94.065163 3998.931396 96.044823 24545.398438 98.121498 2819.617432 99.044113 5295.733398 101.618057 3392.304443 106.065308 5637.341309 107.049431 12128.783203 110.060341 7507.177246 113.005989 4744.613281 113.034592 6449.54834 113.980049 6588.234863 113.984207 15528.789062 114.000977 2574931.0 114.03714 58282.460938 114.055183 16466.916016 116.070747 21584.195312 118.065376 7202.649902 119.04895 5127.598633 121.499657 3337.821777 122.027031 5399.263672 122.060081 27551.253906 126.037437 13097.956055 127.088676 3144.585205 128.053406 6418.147461 128.070618 13092.696289 130.066605 3581.193359 130.283875 3752.730713 132.080643 80283.976562 133.02858 12536.208984 134.036163 10735.054688 134.051987 4772.956055 134.059891 252096.609375 134.096283 394068.96875 135.043991 5843.662109 137.005341 91311.914062 137.070587 45897.652344 137.518738 3278.962891 138.05423 4767.195801 139.021027 27389.013672 139.086151 15984.077148 141.048584 4178.728027 141.996765 3920.693848 142.031723 4981.210938 142.049438 16540.839844 146.059906 31749.388672 147.067505 5051.942383 148.075577 24352.064453 151.020737 5241.052734 153.036606 6242.872559 158.059952 13076.614258 160.028564 8385.263672 160.042404 410133.65625 162.037308 4721.775391 162.054611 67145.484375 163.020935 29832.294922 165.036896 13335.976562 165.051147 7019.134277 165.054688 3643.931885 165.065598 197212.375 165.079971 7792.862305 166.031784 4319.032227 167.08139 26198.990234 169.04306 10001.265625 171.057434 3712.408447 173.070831 7625.834961 174.054443 30288.761719 174.090134 4204.583496 175.086319 4084.721436 176.03801 4391.344238 176.106186 21673.857422 178.031967 67970.5625 178.069122 3607.446045 178.085922 308613.625 179.117432 5781.299316 180.047394 246265.625 181.042725 9679.069336 183.060303 5562.169434 183.076233 21183.8125 185.070908 18653.361328 185.091003 16112.100586 186.054108 4151.709961 187.053345 12520.5 188.01564 5237.595215 189.067383 10213.473633 190.032333 10633.81543 190.049469 120221.664062 190.062897 3459.859863 191.015549 16195.729492 193.060562 111568.90625 194.026688 11977.803711 194.080933 40585.785156 196.020554 69641.09375 197.021454 5327.304199 197.03833 6166.499512 199.053421 3919.184814 200.001114 6237.59082 201.065613 11862.90918 202.052017 7419.627441 203.081482 5357.820801 204.101471 31318.416016 206.026749 59173.570312 208.042297 887218.625 209.037735 14318.743164 211.053436 21739.111328 211.070908 291288.875 213.065628 50849.871094 215.048065 30653.890625 215.081802 8815.266602 216.011475 3907.330566 216.101654 55023.699219 220.096527 7350.208496 221.037323 6628.010254 222.0215 5576.995605 222.044876 14580.287109 227.04805 19963.537109 227.116898 4418.466309 228.031387 8698.120117 231.07724 6791.888184 233.036835 5411.232422 234.021469 204240.171875 237.034271 7632.812012 241.060455 29333.888672 243.112076 8779.614258 247.089676 7720.513672 249.105362 8498.265625 252.03157 16735.931641 255.043152 40802.59375 255.112823 4945.847656 259.07077 134305.046875 275.083984 56377.226562 277.100555 40244.695312 293.094696 8405.206055 299.104675 16220.743164 303.078094 39138.683594 305.09491 75540.375 312.06723 70594.367188 313.068359 4542.692383 316.104065 5948.977051 321.08963 109633.101562 323.070374 3926.533691 329.063599 8086.549316 331.074341 31849.574219 333.089325 6475.345703 349.084351 368225.125 352.167328 7944.835449 392.128632 6146.143066 438.119171 10257.50293 438.175995 44200.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016346185 PEPMASS=460.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H23N3O7S/c1-8(17(26)27)20-11(9-4-6-10(23)7-5-9)14(24)21-12-15(25)22-13(18(28)29)19(2,3)30-16(12)22/h4-8,11-13,16,20,23H,1-3H3,(H,21,24)(H,26,27)(H,28,29)/t8?,11?,12-,13+,16-/m1/s1 INCHIAUX=XYAHPNIWXLLRFB-GCNQMYFVSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346185 SCANS=3158 51.123711 51223.410156 52.725521 2918.797119 75.5299 3104.325439 76.217934 3067.570801 77.257133 2870.052002 86.4282 2887.849365 92.551964 9583.005859 100.29863 3243.370361 101.35733 2877.406494 112.037109 719192.6875 112.042877 14255.219727 114.036758 4482.005859 121.495453 3255.443604 124.140587 3028.052734 128.05249 3927.940186 133.073471 7947.484863 134.032516 36320.855469 134.096237 4097.119141 135.002655 58542.085938 144.041702 5816.216797 148.07547 23904.730469 156.014404 4124.090332 156.078064 10338.023438 160.042404 14103.735352 161.068451 10029.504883 165.045273 5230.120117 167.061066 10694.961914 169.847733 3348.418701 172.072952 13146.5625 173.020844 5818.089844 178.085953 11946.729492 182.024277 605200.6875 184.036072 6031.541504 189.063614 3729.617188 190.050034 10485.68457 191.039673 4234.165527 193.040482 6358.231445 194.081009 67147.789062 196.020416 85667.398438 196.036713 8171.334961 197.023849 51160.648438 200.036316 4845.270508 200.067841 73303.84375 211.050934 58227.089844 212.031448 995452.25 216.06279 763311.1875 221.0345 5444.958496 223.051392 13056.772461 225.100281 4522.487305 226.730255 3393.535156 227.041946 15035.943359 228.049744 21410.234375 229.058151 12649.899414 230.021027 7062.581055 230.042007 70854.070312 237.029861 6199.859375 239.045273 3522.603516 239.078598 7487.690918 240.062531 4132.045898 241.09375 9985.227539 253.058395 35284.792969 255.074234 3426.216797 256.002594 11780.90918 261.083862 26526.650391 265.024597 8265.87793 266.04538 4244.334961 266.074371 116056.210938 266.09787 2709.23584 267.040894 35769.675781 267.0784 6999.080566 267.108124 6104.610352 270.978668 6229.408203 271.107574 8661.307617 273.084259 81929.179688 281.055511 15068.121094 282.120422 8048.189453 283.066742 8582.772461 285.0448 5350.990234 288.055939 12799.008789 293.08905 52206.144531 296.172028 6232.856934 299.081512 11070.825195 301.078949 253198.609375 309.068085 9762.394531 309.58429 3330.030273 310.151459 36196.140625 316.107788 11195.824219 319.070587 18251.582031 326.093353 9988.78418 327.075012 21074.650391 328.061707 29303.458984 328.145844 7019.944336 329.064819 162650.75 330.065979 8837.240234 343.070984 10547.43457 344.104218 6401.474121 345.051086 10211.084961 346.178375 4197.404785 353.055939 9918.15625 354.142456 5210.051758 356.156525 4245.598145 360.096161 5357.94043 371.067169 42189.929688 372.133698 8687.072266 386.07663 12633.512695 388.090668 55687.902344 388.129761 89216.429688 398.114746 10858.529297 416.125122 14139.832031 432.119202 17348.494141 442.1026 7303.630859 459.979279 5895.940918 460.113647 997941.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346186 PEPMASS=420.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O INCHI=InChI=1S/C13H18N5O9P/c1-5(13(21)22)17-10-7-11(15-3-14-10)18(4-16-7)12-9(20)8(19)6(27-12)2-26-28(23,24)25/h3-6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H,14,15,17)(H2,23,24,25)/t5?,6-,8-,9-,12-/m1/s1 INCHIAUX=XNKOHXGXMRZTAL-NRJACJQQSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:3065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346186 SCANS=3159 52.011501 1934.416016 59.70256 2105.786865 84.524857 2433.148926 89.179832 3041.233887 92.552498 8706.71582 97.02301 3674.556885 97.028839 42769.828125 119.546959 3020.87915 162.077148 420371.8125 190.071899 5850.012695 199.390137 3363.765869 208.08255 1970338.0 208.122604 11263.030273 286.64151 3142.275635 287.976562 4697.821777 305.989716 6779.200684 322.113739 4888.066895 380.99118 2882.876709 398.822388 2744.55249 420.042206 3232.798584 420.090332 131739.53125 420.148743 5966.477051 END IONS BEGIN IONS TITLE=CCMSLIB00016346187 PEPMASS=422.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C19H23N3O6S/c1-9(17(25)26)20-11(10-7-5-4-6-8-10)14(23)21-12-15(24)22-13(18(27)28)19(2,3)29-16(12)22/h4-9,11-13,16,20H,1-3H3,(H,21,23)(H,25,26)(H,27,28)/t9?,11-,12-,13+,16-/m1/s1 INCHIAUX=DTMUTEADPUZUQU-OMFXYXGDSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346187 SCANS=3160 61.255638 2589.91333 70.06266 3596.553467 70.06588 45675.425781 74.006317 8338.055664 78.495819 2958.035645 86.006523 4742.006348 90.049759 7790.428711 90.055443 180465.0625 90.060272 2326.476074 90.061317 3269.795898 91.054733 13121.831055 92.550758 16397.386719 96.045036 15219.999023 99.044342 3779.419922 105.070068 22910.347656 106.065208 15009.571289 110.059563 5309.158203 114.001007 194615.265625 114.007408 2948.043701 114.037369 32961.765625 114.054939 4302.42334 116.070351 5116.90918 118.041222 3545.053467 118.065269 46564.960938 119.049248 5480.455566 121.010658 24040.320312 122.060303 9899.550781 128.052536 5320.244141 128.070526 10141.749023 130.064774 7394.730469 131.07222 3929.938965 131.643082 3907.808594 132.080688 629343.1875 137.041626 7039.431152 137.070709 23581.296875 139.086517 7765.650391 141.047653 3950.075439 142.03157 3846.919922 142.049103 4563.037109 146.060028 45908.648438 147.025955 30210.308594 158.059326 5205.677246 160.042435 207545.875 160.05629 5128.959961 161.106216 3225.119629 162.03688 17418.988281 164.038284 6691.87793 164.052505 214140.46875 164.066605 8170.887207 165.06575 83345.578125 167.081436 7242.165039 169.042389 4099.805176 174.039551 4033.30835 174.054718 156647.875 178.034546 5777.717285 178.053345 17491.201172 178.061234 11566.030273 178.085968 2429775.0 178.117981 15947.911133 183.075668 7701.218262 187.053146 13952.719727 189.071442 4019.958252 189.102402 10416.462891 190.031723 16083.302734 191.040268 7211.031738 192.047501 611979.0625 193.060867 40685.445312 197.038712 5995.660645 200.107132 14409.875977 205.042526 4398.015137 206.050583 8043.953613 211.071106 78957.179688 211.085724 2293.052002 214.068481 4304.104492 215.048203 14122.44043 217.096741 22853.263672 218.026718 39956.882812 218.061707 3534.131592 231.094971 4119.981445 236.036987 14079.609375 242.061539 4692.498047 243.079819 11277.753906 244.078232 4467.630371 259.089447 30162.681641 261.106018 8799.892578 273.578094 3454.119385 287.084686 11595.890625 289.100861 14011.320312 305.094421 32734.005859 333.090149 25981.083984 376.131714 267324.75 376.181061 5884.193848 422.137207 313273.8125 422.196625 7835.678711 END IONS BEGIN IONS TITLE=CCMSLIB00016346188 PEPMASS=422.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C19H23N3O6S/c1-9(17(25)26)20-11(10-7-5-4-6-8-10)14(23)21-12-15(24)22-13(18(27)28)19(2,3)29-16(12)22/h4-9,11-13,16,20H,1-3H3,(H,21,23)(H,25,26)(H,27,28)/t9?,11-,12-,13+,16-/m1/s1 INCHIAUX=DTMUTEADPUZUQU-OMFXYXGDSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346188 SCANS=3161 63.30151 55650.269531 66.79644 53539.519531 70.029243 82905.335938 70.062157 83280.015625 70.065872 1214625.375 71.04982 77115.023438 72.081284 65000.292969 74.006439 246886.171875 86.006271 71576.3125 86.127228 60302.734375 90.055473 5324854.5 90.06015 74426.09375 90.433693 72109.226562 91.054764 238211.390625 92.550842 282312.25 96.04493 333642.90625 99.04451 153838.875 105.070213 551164.5 106.065399 642784.6875 110.060158 162371.828125 114.00106 5675755.5 114.007507 56742.097656 114.037407 686503.4375 114.054932 261295.1875 115.05452 63418.417969 116.07061 236684.5 117.058006 73403.195312 118.065193 1394950.625 119.04895 96303.546875 120.080681 60580.183594 121.010658 576728.375 122.06041 225019.234375 123.0261 94349.710938 127.627197 71737.03125 128.05246 119901.234375 128.070633 213510.015625 130.065231 119671.335938 132.08075 16637753.0 132.088547 270982.78125 137.041855 164987.484375 137.070679 743103.3125 139.086761 86854.90625 142.033386 64790.296875 142.049286 137124.484375 146.059875 1263847.75 147.025986 651317.4375 150.037277 79420.359375 158.060349 134799.828125 160.042526 5654767.5 160.056152 165117.078125 161.106842 69461.382812 162.037048 492556.15625 164.052628 5625341.0 164.066727 177305.21875 164.073013 96581.984375 165.065735 2164527.25 165.079865 96300.15625 167.081284 221867.78125 169.904495 62764.96875 172.11264 63263.625 174.039902 159749.921875 174.054779 4186004.0 178.033264 234624.859375 178.053665 352132.53125 178.060715 298700.09375 178.086044 63027260.0 178.118515 460983.21875 178.127151 153877.375 183.076202 242343.796875 184.041214 89374.71875 185.071716 80883.523438 187.053314 439840.75 189.068848 98197.539062 189.102188 358018.65625 190.031891 373250.625 191.04007 117119.195312 192.047546 16233965.0 193.06076 1108314.25 197.037811 119924.28125 200.107574 382063.84375 205.042358 136719.078125 206.050095 232998.5 209.107834 74058.21875 211.071091 2524506.25 211.091522 88295.257812 215.048355 409433.59375 217.097656 547270.0625 218.026505 1108792.875 220.078964 96916.945312 227.117401 77083.257812 231.076065 97642.867188 231.095993 81869.625 236.036942 284793.5625 243.079529 285923.625 244.078644 141362.1875 259.089386 1095953.625 261.105316 282902.5625 277.099335 84273.328125 287.084625 291340.9375 289.10144 392690.46875 305.09491 1024958.0625 333.088959 568746.8125 376.131958 7401843.0 400.230743 79668.3125 422.13736 8211850.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346189 PEPMASS=444.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C19H23N3O6S/c1-9(17(25)26)20-11(10-7-5-4-6-8-10)14(23)21-12-15(24)22-13(18(27)28)19(2,3)29-16(12)22/h4-9,11-13,16,20H,1-3H3,(H,21,23)(H,25,26)(H,27,28)/t9?,11-,12-,13+,16-/m1/s1 INCHIAUX=DTMUTEADPUZUQU-OMFXYXGDSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346189 SCANS=3162 92.552971 114139.304688 111.027779 15712.506836 112.037109 2226223.5 120.78788 16278.398438 132.080444 59644.007812 133.073029 29898.970703 156.077927 113723.414062 159.218918 14759.873047 160.04245 35231.785156 161.068176 55360.582031 167.06076 48166.972656 173.068558 25014.414062 174.054871 23704.751953 174.088837 18683.876953 178.085876 213654.234375 182.024307 1478294.25 182.058075 16976.765625 196.036682 3378855.25 196.39975 17267.441406 200.067902 2868890.0 211.050186 219622.921875 212.05542 123931.140625 213.063828 43629.769531 214.047073 304387.53125 220.524277 14010.577148 223.050171 20556.355469 223.083878 32665.638672 225.099274 43125.0625 229.044373 16336.495117 237.063614 76769.609375 239.045868 43176.726562 245.089508 265480.6875 255.112549 28295.833984 257.089294 266342.625 266.124573 44163.964844 267.040894 147420.34375 267.070068 30303.597656 268.143494 22620.341797 277.094086 155758.875 285.084045 1638976.25 294.156311 124701.5 300.113342 86444.617188 303.552185 15654.34668 311.081909 53299.550781 338.146606 36536.289062 340.162811 37993.035156 355.07309 73154.234375 370.081451 53931.15625 372.095917 171250.46875 372.134796 462833.46875 413.763611 16915.998047 416.123627 128876.929688 444.119019 4054750.75 444.245361 32910.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016346190 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(C)C(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-7(10(12)13)11-8-3-5-9(14-2)6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NBIAPSSMDVYOQH-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346190 SCANS=3163 52.031849 22133.177734 70.61364 24652.583984 75.533012 23255.933594 80.05024 70086.40625 92.548714 25496.539062 92.553993 35645.601562 108.04467 416799.78125 109.052406 193733.640625 120.044151 62709.113281 122.059937 243370.03125 123.049141 188527.953125 123.06794 30695448.0 123.086578 181654.28125 124.075783 185816.90625 134.652481 28815.675781 135.068008 47408.566406 136.039093 224958.046875 136.075546 2381332.25 136.090851 37983.730469 137.059479 27722.839844 150.065994 132291.609375 150.091217 19558284.0 150.110519 86655.148438 150.116562 140354.03125 150.130936 39819.605469 151.075882 39391.417969 154.04924 28364.876953 178.086136 210641.40625 196.059219 75054.625 196.096634 11120898.0 196.126785 62661.511719 196.133682 93998.5 203.551575 29096.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016346191 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(C)C(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-7(10(12)13)11-8-3-5-9(14-2)6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NBIAPSSMDVYOQH-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346191 SCANS=3164 50.663582 325385.71875 53.03981 411834.78125 53.68618 312603.78125 58.122059 382546.84375 65.03968 622660.625 70.611191 335383.84375 91.054703 707282.25 92.050087 2714775.0 92.551277 1260260.375 108.081078 834954.0 109.052483 76350208.0 110.060211 1616363.75 120.044724 842036.0625 122.060608 425304.5625 136.035263 754376.0 136.053772 5636173.0 136.05867 3633293.75 136.075592 783479552.0 136.092804 4848174.5 136.097275 4961186.0 136.103607 2038331.375 137.079086 1318604.25 146.059784 435033.1875 164.070404 1932880.75 196.096664 68524024.0 196.134155 583668.125 216.62117 416375.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016346192 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(C)C(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-7(10(12)13)11-8-3-5-9(14-2)6-4-8/h3-7,11H,1-2H3,(H,12,13) INCHIAUX=NBIAPSSMDVYOQH-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346192 SCANS=3165 56.455681 34265.5625 56.491089 35651.78125 74.756897 35289.785156 80.05014 84670.1875 80.220413 42236.578125 92.549171 76461.414062 92.554283 65147.660156 108.038429 38319.15625 108.044601 2115702.0 108.05201 100723.875 109.052437 845411.5 112.088097 43752.921875 112.111832 43670.269531 123.049232 311588.0 123.053467 257809.8125 123.067917 52539956.0 123.086647 350038.65625 124.075417 114352.773438 135.06781 160060.625 136.075546 8899711.0 136.097214 61692.269531 138.090668 67312.5625 150.066498 62416.773438 150.091202 13569141.0 150.115707 76374.304688 151.094574 286772.90625 162.700684 40442.207031 167.094025 63551.640625 178.122711 45130.113281 196.096649 5166046.0 196.132706 293415.84375 196.179688 59602.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016346193 PEPMASS=436.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1)C(=O)O INCHI=InChI=1S/C13H18N5O10P/c1-4(12(22)23)15-13-16-9-6(10(21)17-13)14-3-18(9)11-8(20)7(19)5(28-11)2-27-29(24,25)26/h3-5,7-8,11,19-20H,2H2,1H3,(H,22,23)(H2,24,25,26)(H2,15,16,17,21)/t4?,5-,7-,8-,11-/m1/s1 INCHIAUX=DDEZXIHXDPBDLB-WEQFEWOPSA-N PUBMED=pyruvate_Amine_batch4_P4_E6.mzML:scan:3601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346193 SCANS=3166 55.378368 2161.647705 66.163109 2241.662109 66.952164 2221.074951 75.483772 2179.446289 81.590469 2231.490723 97.028877 13111.383789 106.404388 2688.327393 122.071297 3878.088379 139.696106 2802.800537 178.072037 155860.0 178.087799 4374.350586 194.51918 2797.500732 206.066956 7745.444336 224.077362 316061.875 315.101105 4809.626953 342.537109 2589.719971 436.083862 2890.542969 END IONS BEGIN IONS TITLE=CCMSLIB00016346194 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17-16(2,3)15(18)19/h17H,4-14H2,1-3H3,(H,18,19) INCHIAUX=GHYMZHDODSTPJO-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346194 SCANS=3167 56.562359 6032.97168 57.070789 34648.945312 58.066029 55555.613281 58.36071 3417.732422 68.0634 8830.405273 71.086227 38802.699219 72.081459 4733.691895 72.689789 3452.087891 73.879311 3490.260986 85.101799 23735.591797 86.055397 7739.958496 86.060654 111619.375 86.097023 35093.582031 87.039627 7735.085938 87.044609 103056.09375 87.100517 5244.029785 88.786629 3589.125732 92.553146 31126.011719 100.112419 14456.506836 104.071053 38839.996094 114.091667 8603.095703 114.128067 5500.219238 115.095352 4376.306152 131.117676 6970.797852 132.121521 8154.748047 185.201736 4921.546875 186.221573 101224.046875 199.216675 5929.316895 226.252716 2320651.0 226.298264 11324.282227 246.539581 4078.576172 254.247864 42278.78125 255.28688 11080.695312 272.258057 3648696.0 272.318054 14955.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016346195 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-14-17-16(2,3)15(18)19/h17H,4-14H2,1-3H3,(H,18,19) INCHIAUX=GHYMZHDODSTPJO-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346195 SCANS=3168 56.56221 7061.655273 57.07074 29956.527344 58.066021 59628.386719 58.692539 2164.280518 67.1576 2241.783203 68.063393 5379.17627 71.086273 25599.658203 71.346939 2244.251709 71.573898 2284.092041 72.08152 6104.982422 75.027168 13084.880859 78.733643 2125.799561 82.701897 2119.733154 85.101646 15287.052734 86.060707 43824.371094 86.096848 10167.387695 87.044617 40303.207031 92.053108 5594.413086 98.097588 2629.831299 100.11248 53590.664062 104.070953 39200.222656 109.093063 3484.601562 113.772949 2397.528076 128.651886 2591.546875 154.150528 13175.114258 173.127823 3464.283936 181.161972 19716.712891 186.221481 52574.25 226.206009 13487.759766 226.252655 2489343.5 234.66568 2878.425049 254.248428 15703.05957 272.161224 5521.854492 272.196503 16013.712891 272.210449 16397.734375 272.257996 2915655.25 272.32016 19290.960938 277.693573 3062.892822 END IONS BEGIN IONS TITLE=CCMSLIB00016346196 PEPMASS=298.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-13-16-19-18(17(20)21)14-11-12-15-18/h19H,2-16H2,1H3,(H,20,21) INCHIAUX=LIXWZLXRBIRLJA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346196 SCANS=3169 57.06842 5218.062988 57.070808 40058.410156 61.802269 2976.765381 63.065861 16409.796875 66.981117 2532.262695 67.055237 8698.235352 71.086327 39523.152344 74.567093 9806.666016 84.08139 223069.90625 85.101784 26051.974609 92.550392 10823.907227 98.096741 14915.055664 108.271133 4095.768555 112.075691 7231.895508 114.091026 4684.030273 114.808609 3053.092285 126.09156 7034.696777 126.102013 8587.8125 130.078201 4299.521484 130.086517 49676.871094 132.138275 5167.003906 186.221405 159412.5625 187.14418 4629.41748 206.32312 3550.777344 223.899078 3794.978027 252.182449 9370.939453 252.197495 17839.273438 252.213394 50754.902344 252.225494 33870.8125 252.26825 7943234.5 252.311661 50506.882812 252.323166 54848.828125 252.338318 19828.240234 252.36879 8093.192383 280.262848 49748.753906 298.182831 12257.5625 298.203217 34102.675781 298.218597 19753.304688 298.273651 5341194.0 298.329865 32281.068359 298.343964 44886.777344 298.363037 8633.564453 299.304169 11132.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016346197 PEPMASS=298.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-13-16-19-18(17(20)21)14-11-12-15-18/h19H,2-16H2,1H3,(H,20,21) INCHIAUX=LIXWZLXRBIRLJA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346197 SCANS=3170 57.070789 40906.320312 61.79731 6713.04834 63.065929 18535.464844 67.054962 13883.962891 71.08638 51041.53125 74.567047 16849.238281 81.849731 6340.119629 84.07634 14187.90918 84.081383 252872.84375 85.101677 42286.492188 85.45858 6786.103516 92.548203 15562.041992 92.554367 24942.003906 98.079567 12541.400391 98.096893 18488.636719 112.075813 8759.073242 114.091377 26718.220703 127.898407 7618.77832 130.086533 53040.023438 143.788315 8163.794922 153.303772 7551.8125 177.078552 6936.754883 186.221359 174993.84375 240.265823 9955.56543 252.213425 61296.75 252.226044 44406.28125 252.26828 8694075.0 252.311874 47897.414062 252.323151 54987.992188 280.262939 50660.1875 298.2034 43667.695312 298.219238 33344.980469 298.273651 6533873.5 298.343597 36137.152344 299.305237 83255.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016346198 PEPMASS=290.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C15H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(13-19)15(17)18/h14,16,19H,2-13H2,1H3,(H,17,18) INCHIAUX=RXHGWONKWVQITK-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346198 SCANS=3171 50.844158 3501.068359 57.068199 6817.596191 57.070759 88732.882812 57.424671 3396.831543 58.99588 29895.019531 70.065727 5702.258789 71.086342 83340.25 71.694931 4611.018555 72.552391 6034.109863 76.022293 38197.601562 80.954659 4150.702637 85.101799 58953.902344 86.985786 6414.779297 86.990547 83776.03125 88.039841 9726.772461 90.037827 42617.589844 91.319504 4415.217285 92.55246 5407.131348 105.000862 101771.882812 109.07618 6463.256348 122.027107 63025.546875 155.606186 3200.753662 161.225479 3413.580322 186.221558 827312.875 198.204285 7874.578125 198.221481 96360.578125 210.22081 14367.708984 218.193359 7309.612305 244.209167 1162433.0 256.226715 97871.78125 272.203979 5395.594727 290.214508 2688122.25 290.252228 14776.395508 290.266968 30451.802734 290.283112 13614.041992 308.887543 4229.757324 END IONS BEGIN IONS TITLE=CCMSLIB00016346199 PEPMASS=243.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCN INCHI=InChI=1S/C15H34N2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16/h17H,2-16H2,1H3 INCHIAUX=XMMDVXFQGOEOKH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346199 SCANS=3172 55.217239 10237.513672 56.562222 44086.621094 57.05862 10435.357422 57.068649 20591.171875 57.071301 37124.859375 58.06601 950731.0 58.068699 18797.064453 60.652458 11810.155273 60.81871 46503.726562 70.066422 14895.774414 71.086342 28380.822266 72.081512 399365.65625 84.004631 10322.541016 84.537064 11409.762695 85.101593 18736.927734 85.906326 10070.555664 92.553337 58553.3125 142.15918 31850.998047 186.221451 254289.625 198.221481 612928.6875 212.236481 26849.488281 226.167007 23058.103516 226.206085 125824.53125 226.252701 22281918.0 226.299744 146535.890625 243.184174 26970.886719 243.227707 123556.5625 243.279282 20260152.0 243.331665 139013.0625 243.37616 14071.117188 243.386475 13926.943359 END IONS BEGIN IONS TITLE=CCMSLIB00016346200 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-16-23-18(19(25)26)15-14-17-24-20(21-2)22-3/h18,23H,4-17H2,1-3H3,(H,25,26)(H2,21,22,24)/t18-/m0/s1 INCHIAUX=QNQBMWAMGDPNDC-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346200 SCANS=3173 51.200451 82414.984375 57.070782 183474.6875 60.096939 74184.320312 61.46772 89387.5 70.065903 5242990.0 70.069099 67712.664062 71.061058 899454.0625 71.086243 215639.515625 71.118088 85253.289062 72.045059 214003.5625 72.08149 1348177.875 74.926041 82637.320312 84.081429 535010.0 85.076736 102726.601562 85.101677 166291.234375 85.833038 89346.632812 88.076553 148953.75 88.078049 104763.9375 88.087479 24001072.0 88.098701 139989.65625 90.86972 79814.90625 92.551399 248125.4375 92.83242 250066.796875 97.076401 637471.125 98.060493 496946.90625 98.517151 82275.609375 105.499634 92418.320312 113.071228 2294302.75 114.05542 125383.296875 116.070763 1314990.125 128.070801 232055.265625 140.117874 547721.3125 141.065628 280370.78125 141.102188 1651189.125 142.13382 2528609.5 158.128662 19195624.0 168.1129 229050.8125 186.123718 1699283.75 186.221527 2257765.0 198.222046 156796.71875 238.25267 21530416.0 240.268219 33367726.0 256.264069 181709.828125 265.263611 638981.375 266.246918 355196.5625 280.274445 372160.75 281.258087 704325.25 282.242737 216179.25 282.290039 5932347.0 282.321869 149904.671875 283.274048 4988383.5 283.305908 203928.53125 284.257996 43773420.0 284.322693 330319.5 301.284393 259811.1875 309.254639 566397.375 325.334778 144199.953125 326.279663 7767080.0 327.347931 2430707.25 353.327148 653289.3125 371.211121 233308.734375 371.239563 664516.4375 371.258911 370089.0 371.337555 106765304.0 371.414703 830661.8125 371.434479 856201.9375 371.462158 216803.375 371.515991 128679.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016346201 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-16-23-18(19(25)26)15-14-17-24-20(21-2)22-3/h18,23H,4-17H2,1-3H3,(H,25,26)(H2,21,22,24)/t18-/m0/s1 INCHIAUX=QNQBMWAMGDPNDC-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346201 SCANS=3174 54.613899 11182.672852 58.818748 11789.171875 70.06591 521762.5 71.061157 76120.78125 71.086113 17754.103516 72.045197 24272.462891 72.081551 152052.734375 75.78347 12743.805664 84.081467 56527.675781 88.087517 2420682.5 89.773827 13825.232422 92.552979 31953.480469 92.832939 25147.814453 95.606827 15942.052734 97.076599 83384.164062 98.060577 53465.394531 113.071213 219415.296875 116.071068 121196.164062 128.070724 17398.28125 131.429764 16030.018555 140.118439 48776.773438 141.065521 16335.00293 141.102097 128168.0625 141.486633 15604.268555 142.133774 254575.875 158.118454 26448.056641 158.128738 2002290.625 168.113525 21095.447266 186.123688 182145.625 186.221649 265636.03125 238.252716 1986968.875 240.250366 71901.328125 240.268326 3497823.0 256.263641 26222.324219 265.264374 81451.984375 266.247375 31868.994141 280.276093 25206.083984 281.258148 80384.789062 282.243073 31836.296875 282.290192 676932.5 282.322205 20158.771484 283.274231 523331.625 284.234375 94723.976562 284.258148 4730406.0 301.28421 17841.746094 309.253296 43231.53125 326.279968 851200.3125 327.348328 254866.3125 340.40741 17523.986328 353.327576 52437.179688 371.211243 31143.828125 371.23996 61465.21875 371.262878 48232.539062 371.337708 10623667.0 371.43399 80483.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016346202 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-16-23-18(19(25)26)15-14-17-24-20(21-2)22-3/h18,23H,4-17H2,1-3H3,(H,25,26)(H2,21,22,24)/t18-/m0/s1 INCHIAUX=QNQBMWAMGDPNDC-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346202 SCANS=3175 50.902679 54386.558594 69.238571 63839.78125 70.065918 2040334.125 71.061089 293801.53125 72.045288 99856.140625 72.081543 474521.96875 77.216949 68589.007812 84.081398 253175.546875 88.087502 10275331.0 92.552834 153283.265625 92.832626 95864.867188 94.561127 66798.945312 95.558868 84527.914062 97.076668 323522.15625 98.06041 256647.921875 99.769753 71858.132812 105.916771 63993.835938 113.063721 136352.265625 113.071136 1123517.875 115.110764 90101.992188 116.070747 481234.34375 121.931793 76047.210938 123.10817 77826.773438 140.117798 196294.765625 141.102066 658680.9375 142.133835 1098854.125 158.128708 8310189.0 186.123718 844830.625 186.22139 934334.9375 238.252686 8914565.0 238.277893 121793.804688 240.268265 15182764.0 240.319168 98775.703125 265.26358 352460.9375 266.246979 141503.421875 280.275757 151871.796875 281.258514 352046.25 282.2435 162508.546875 282.255066 82985.875 282.290131 3036129.0 283.274017 2439651.75 284.258026 20664660.0 309.254456 89947.523438 326.279724 3619557.5 326.314484 131714.65625 327.348145 1164133.0 353.325623 237552.5 371.337616 58616580.0 371.43338 427645.78125 371.462738 159162.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016346203 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-16-23-18(19(25)26)15-14-17-24-20(21-2)22-3/h18,23H,4-17H2,1-3H3,(H,25,26)(H2,21,22,24)/t18-/m0/s1 INCHIAUX=QNQBMWAMGDPNDC-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:4251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346203 SCANS=3176 59.3353 2291.919922 66.526543 1951.657471 70.065483 2058.004639 80.26432 2161.847412 88.087357 5641.344238 91.876617 2263.786377 92.553818 2705.133545 111.63987 1983.66626 158.129196 4938.540527 238.25267 5051.972656 240.268066 7897.212891 284.257904 9527.839844 371.338074 41581.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016346204 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C20H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-17-24(3)20(22-2)23-16-14-15-18(21)19(25)26/h18H,4-17,21H2,1-3H3,(H,22,23)(H,25,26)/t18-/m0/s1 INCHIAUX=ZEFBTKQIJGDGDY-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346204 SCANS=3177 51.200451 82414.984375 57.070782 183474.6875 60.096939 74184.320312 61.46772 89387.5 70.065903 5242990.0 70.069099 67712.664062 71.061058 899454.0625 71.086243 215639.515625 71.118088 85253.289062 72.045059 214003.5625 72.08149 1348177.875 74.926041 82637.320312 84.081429 535010.0 85.076736 102726.601562 85.101677 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353.327148 653289.3125 371.211121 233308.734375 371.239563 664516.4375 371.258911 370089.0 371.337555 106765304.0 371.414703 830661.8125 371.434479 856201.9375 371.462158 216803.375 371.515991 128679.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016346205 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C20H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-17-24(3)20(22-2)23-16-14-15-18(21)19(25)26/h18H,4-17,21H2,1-3H3,(H,22,23)(H,25,26)/t18-/m0/s1 INCHIAUX=ZEFBTKQIJGDGDY-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346205 SCANS=3178 54.613899 11182.672852 58.818748 11789.171875 70.06591 521762.5 71.061157 76120.78125 71.086113 17754.103516 72.045197 24272.462891 72.081551 152052.734375 75.78347 12743.805664 84.081467 56527.675781 88.087517 2420682.5 89.773827 13825.232422 92.552979 31953.480469 92.832939 25147.814453 95.606827 15942.052734 97.076599 83384.164062 98.060577 53465.394531 113.071213 219415.296875 116.071068 121196.164062 128.070724 17398.28125 131.429764 16030.018555 140.118439 48776.773438 141.065521 16335.00293 141.102097 128168.0625 141.486633 15604.268555 142.133774 254575.875 158.118454 26448.056641 158.128738 2002290.625 168.113525 21095.447266 186.123688 182145.625 186.221649 265636.03125 238.252716 1986968.875 240.250366 71901.328125 240.268326 3497823.0 256.263641 26222.324219 265.264374 81451.984375 266.247375 31868.994141 280.276093 25206.083984 281.258148 80384.789062 282.243073 31836.296875 282.290192 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PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346206 SCANS=3179 50.902679 54386.558594 69.238571 63839.78125 70.065918 2040334.125 71.061089 293801.53125 72.045288 99856.140625 72.081543 474521.96875 77.216949 68589.007812 84.081398 253175.546875 88.087502 10275331.0 92.552834 153283.265625 92.832626 95864.867188 94.561127 66798.945312 95.558868 84527.914062 97.076668 323522.15625 98.06041 256647.921875 99.769753 71858.132812 105.916771 63993.835938 113.063721 136352.265625 113.071136 1123517.875 115.110764 90101.992188 116.070747 481234.34375 121.931793 76047.210938 123.10817 77826.773438 140.117798 196294.765625 141.102066 658680.9375 142.133835 1098854.125 158.128708 8310189.0 186.123718 844830.625 186.22139 934334.9375 238.252686 8914565.0 238.277893 121793.804688 240.268265 15182764.0 240.319168 98775.703125 265.26358 352460.9375 266.246979 141503.421875 280.275757 151871.796875 281.258514 352046.25 282.2435 162508.546875 282.255066 82985.875 282.290131 3036129.0 283.274017 2439651.75 284.258026 20664660.0 309.254456 89947.523438 326.279724 3619557.5 326.314484 131714.65625 327.348145 1164133.0 353.325623 237552.5 371.337616 58616580.0 371.43338 427645.78125 371.462738 159162.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016346207 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C20H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-17-24(3)20(22-2)23-16-14-15-18(21)19(25)26/h18H,4-17,21H2,1-3H3,(H,22,23)(H,25,26)/t18-/m0/s1 INCHIAUX=ZEFBTKQIJGDGDY-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:4251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346207 SCANS=3180 59.3353 2291.919922 66.526543 1951.657471 70.065483 2058.004639 80.26432 2161.847412 88.087357 5641.344238 91.876617 2263.786377 92.553818 2705.133545 111.63987 1983.66626 158.129196 4938.540527 238.25267 5051.972656 240.268066 7897.212891 284.257904 9527.839844 371.338074 41581.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016346208 PEPMASS=419.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C20H38N2O5S/c1-2-3-4-5-6-7-8-9-10-11-14-21-16(19(24)25)12-13-18(23)22-17(15-28)20(26)27/h16-17,21,28H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=DUNRWSFRILGJKO-IRXDYDNUSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346208 SCANS=3181 53.397369 24189.476562 56.20657 21100.248047 57.070671 105367.796875 57.24749 20863.763672 58.99577 35165.703125 70.065643 63725.558594 71.086357 130685.390625 73.402153 22372.263672 74.558243 31978.333984 76.022293 61179.515625 83.933998 25036.041016 84.037468 44233.996094 84.039726 41823.941406 84.045013 1733057.0 84.048813 23876.669922 85.028976 36982.039062 85.101723 108557.304688 86.060226 35498.726562 86.990379 87713.828125 88.03997 23931.966797 92.550133 94836.335938 97.407967 28825.693359 98.060478 2133852.75 102.055367 147938.6875 104.812668 34143.726562 105.000908 199555.53125 113.302696 27697.841797 122.027206 508541.6875 130.049927 7777122.0 130.057678 121395.34375 142.03215 1210573.375 170.02655 69076.296875 186.22139 182266.21875 188.037506 3478490.75 206.048492 29675.857422 216.032166 397064.875 224.237289 456948.46875 234.042831 5352512.0 235.170761 25810.890625 246.267532 26505.152344 252.231934 6207898.5 270.242432 461264.90625 294.290833 84475.398438 298.167603 111810.734375 298.237366 16721584.0 298.291168 68219.867188 298.307648 107106.367188 299.048279 25436.464844 316.247833 422143.53125 335.182434 30484.076172 355.24054 63441.441406 373.251373 1129893.125 373.299469 35416.839844 401.246155 182458.65625 419.140106 82670.007812 419.257019 11163760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346209 PEPMASS=419.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C20H38N2O5S/c1-2-3-4-5-6-7-8-9-10-11-14-21-16(19(24)25)12-13-18(23)22-17(15-28)20(26)27/h16-17,21,28H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=DUNRWSFRILGJKO-IRXDYDNUSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346209 SCANS=3182 57.070801 56108.113281 57.072891 8731.541992 58.364658 8958.138672 58.996021 13419.764648 61.855759 8900.606445 65.499039 8457.349609 70.065804 20775.570312 71.086273 58321.25 74.558289 9277.299805 76.022179 31306.847656 77.164757 9418.076172 83.975594 10690.998047 84.039864 26847.595703 84.044998 631628.1875 84.048958 10150.876953 85.028549 21909.486328 85.101669 34603.320312 86.017723 10593.158203 86.990753 23449.416016 92.549683 30682.376953 98.060493 743761.4375 102.055321 37689.226562 105.00087 58871.664062 122.027206 199103.59375 130.049927 2691252.0 132.9198 10386.345703 142.032028 403906.125 142.042969 22942.523438 170.027512 13605.661133 172.042603 10721.714844 186.221451 95730.414062 188.037521 1070563.625 216.032806 117003.554688 224.237015 158326.78125 234.042862 1730604.5 241.29715 12878.101562 246.22493 40436.5 247.228271 76658.0 252.231979 2152276.25 262.21698 11702.47168 270.242584 251403.015625 298.167908 44858.859375 298.237366 6067379.0 298.291748 28095.304688 298.30777 39714.242188 316.248291 111833.78125 355.240845 23912.865234 373.251404 417386.625 373.299591 13944.134766 401.246521 108105.992188 419.139893 26763.205078 419.25708 4344935.5 419.373962 34717.519531 436.446075 11396.966797 END IONS BEGIN IONS TITLE=CCMSLIB00016346210 PEPMASS=419.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C20H38N2O5S/c1-2-3-4-5-6-7-8-9-10-11-14-21-16(19(24)25)12-13-18(23)22-17(15-28)20(26)27/h16-17,21,28H,2-15H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17-/m0/s1 INCHIAUX=DUNRWSFRILGJKO-IRXDYDNUSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346210 SCANS=3183 56.05072 2538.736816 57.070728 14219.291992 70.065804 4884.722168 71.086166 10832.65918 71.696152 2991.890869 74.558281 2987.650635 76.022118 8270.40918 81.380608 3394.820312 84.039948 6518.934082 84.045013 146206.640625 85.028809 4576.366211 85.101669 5683.645996 85.274986 2979.533691 86.06044 2966.675049 86.99041 7285.881348 92.548363 6148.715332 92.553802 7549.958008 98.060493 186766.734375 98.066963 7357.36084 102.055161 10767.355469 105.000832 17449.179688 122.019783 4594.041992 122.027313 48129.75 130.049881 678965.375 131.118027 6375.250977 142.032089 93895.507812 170.026825 3830.650146 186.222061 18167.884766 188.012512 4800.179688 188.03746 304313.4375 216.032059 34313.933594 224.236969 41256.714844 234.042801 453332.34375 252.231949 525408.25 270.242462 29252.697266 298.237335 1516120.375 316.247864 32579.339844 355.239227 4788.625488 373.251495 95274.992188 393.387726 3295.549316 401.246307 11964.704102 419.256958 963741.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016346211 PEPMASS=348.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Dodecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C18H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-19-15(13-20)17(23)18(24)16(22)14-21/h13,15-19,21-24H,2-12,14H2,1H3/t15-,16+,17+,18+/m0/s1 INCHIAUX=HLWKMJYIATXYAV-BSDSXHPESA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346211 SCANS=3184 55.28265 27678.355469 57.034351 40132.128906 57.070869 237688.03125 60.045151 81014.929688 69.033836 38900.914062 70.065697 36471.824219 71.086166 252163.296875 72.045151 394515.4375 72.702293 31703.119141 74.060333 121447.882812 82.56411 74667.390625 83.049461 37063.097656 84.044777 140302.59375 85.029007 298903.21875 85.101791 193249.4375 86.060623 230217.71875 92.548637 82393.53125 92.55468 68106.578125 96.044746 78710.835938 96.420219 32186.855469 97.028587 125785.210938 97.101471 42406.503906 98.060638 190465.015625 98.969879 36333.675781 99.04454 75048.492188 99.116508 36862.515625 110.060333 39152.867188 111.043388 34497.121094 114.054977 43201.253906 126.054588 151037.53125 127.038879 93158.1875 130.339981 36948.671875 140.071091 60491.570312 144.065094 108335.65625 158.080841 173319.546875 162.076035 103946.820312 176.09169 299498.53125 184.205963 167881.25 186.221451 598290.625 198.221542 488505.3125 212.236526 77723.429688 214.216309 58000.140625 222.221909 70488.882812 224.237228 603419.875 226.215012 85207.078125 228.232071 3162424.5 228.249557 51710.886719 236.23761 152604.34375 240.231888 5519572.0 248.236908 88471.976562 252.231873 1208416.75 254.247955 210376.5625 256.226227 104950.257812 258.242645 84086.273438 264.20343 47384.921875 264.23175 1109365.875 265.240265 71331.867188 266.247437 349948.71875 268.227509 107637.554688 270.241486 291020.46875 276.231873 113057.179688 282.241486 272005.0 284.257263 181796.78125 294.242462 719466.375 312.198914 48917.707031 312.252899 3100587.75 330.263458 42489988.0 330.346313 298507.71875 330.39032 50211.878906 348.274017 4089761.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346212 PEPMASS=476.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C22H41N3O6S/c1-2-3-4-5-6-7-8-9-10-11-14-23-17(22(30)31)12-13-19(26)25-18(16-32)21(29)24-15-20(27)28/h17-18,23,32H,2-16H2,1H3,(H,24,29)(H,25,26)(H,27,28)(H,30,31) INCHIAUX=OHHPPQLDTVXERD-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346212 SCANS=3185 50.31945 28443.431641 52.917011 43490.265625 52.919731 478350.59375 54.699982 27456.90625 57.068321 26873.675781 57.070831 162225.1875 58.99585 70550.84375 59.119511 23971.21875 60.994549 24163.757812 66.452301 22348.470703 70.065811 24353.615234 71.086273 171401.84375 72.246986 24272.664062 74.558113 49280.09375 76.022247 1634164.875 76.025948 23608.566406 76.039932 54631.710938 81.855766 29022.240234 84.045021 1826392.0 84.049156 27064.511719 84.050301 38369.222656 85.101753 76941.914062 86.990646 73809.460938 98.05439 53632.652344 98.060501 853580.25 114.037361 114485.664062 116.016678 1106498.25 116.023163 18400.353516 130.02977 49197.027344 130.049911 6952935.0 142.032089 4124701.5 144.011322 1545849.5 151.052994 35558.226562 161.037491 38681.210938 162.02179 6798210.0 165.930374 31814.615234 170.026871 2201406.5 170.132416 34036.136719 172.042801 35506.882812 172.095627 32162.099609 179.01622 61156.246094 179.048325 8640088.0 185.037949 34701.140625 186.221558 487116.46875 188.037766 309638.15625 188.055389 101938.101562 199.053818 699890.125 199.070877 67794.679688 216.032227 125277.226562 224.237091 280867.78125 227.048386 398272.5 231.04361 362117.78125 245.058807 3565389.25 252.231949 3080584.0 270.242554 150883.765625 273.0242 31062.892578 273.053528 642683.5 291.039215 52343.023438 291.064209 2976735.25 297.250824 31554.400391 298.147797 64587.289062 298.167511 192753.5625 298.18161 181807.625 298.237366 24849798.0 298.293518 95342.921875 298.308136 165593.609375 314.21463 86069.984375 355.240784 112576.21875 390.831451 30912.365234 401.246704 864328.25 401.286072 16900.205078 412.264252 87728.296875 419.256927 54498.753906 458.267761 266318.15625 476.138519 44800.167969 476.278595 9128610.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346213 PEPMASS=304.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C16H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-13-17-15(12-14-20)16(18)19/h15,17,20H,2-14H2,1H3,(H,18,19)/t15-/m0/s1 INCHIAUX=FCOKXLDDPSHUGD-HNNXBMFYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346213 SCANS=3186 50.15657 1610.112671 50.885101 1638.917114 55.31501 1628.69043 56.049809 4065.221191 57.070091 7300.789551 57.07262 2099.034912 61.00642 2033.443726 61.13731 1813.419556 69.05896 1907.29187 71.085823 5069.432617 73.010674 3076.413574 74.27758 1903.008057 75.026253 7579.958496 78.972763 1905.273438 85.101196 4622.837891 87.046516 2008.578125 90.037743 32990.988281 92.052307 3483.290771 92.553009 8488.864258 104.053299 14003.569336 112.568817 2521.44165 118.032066 5092.103516 120.210831 1939.338257 125.000664 2354.385742 136.04277 10750.96582 145.031754 3445.279053 160.062485 2620.243164 184.205978 4589.02832 186.221222 12621.512695 217.177368 3702.510498 224.236923 38405.5625 229.803391 2329.303711 239.512833 2640.731201 258.224792 556653.5625 270.242889 5680.375488 286.218781 6981.549316 304.230499 604845.625 304.301361 3769.197021 END IONS BEGIN IONS TITLE=CCMSLIB00016346214 PEPMASS=391.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Dodecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C19H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-13-21-17(19(24)25)15-26-14-12-16(20)18(22)23/h16-17,21H,2-15,20H2,1H3,(H,22,23)(H,24,25)/t16-,17+/m0/s1 INCHIAUX=OBQFEKCQZUQRJD-DLBZAZTESA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346214 SCANS=3187 54.63612 1904.143555 59.16959 2076.895508 59.567921 2118.17334 71.978813 4400.291016 71.982826 97137.804688 73.422142 2687.602539 76.076309 9029.889648 79.698463 2448.904297 85.019073 2517.923096 86.015503 63294.8125 88.022034 20422.533203 88.039673 2666.770752 92.551987 4113.677734 98.057648 2398.985352 134.016708 3318.082031 134.027054 93851.710938 135.843002 2128.613037 144.020294 126526.335938 144.031845 4175.278809 186.221848 6576.559082 202.113892 2461.405273 202.192429 2673.625 212.236435 3108.502197 224.237427 16112.53125 256.204742 3443.136475 256.227448 8474.490234 290.215515 4635.374512 302.214417 16827.34375 391.262085 81506.671875 410.179626 2650.268066 END IONS BEGIN IONS TITLE=CCMSLIB00016346215 PEPMASS=391.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Dodecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C19H38N2O4S/c1-2-3-4-5-6-7-8-9-10-11-13-21-17(19(24)25)12-14-26-15-16(20)18(22)23/h16-17,21H,2-15,20H2,1H3,(H,22,23)(H,24,25)/t16-,17+/m1/s1 INCHIAUX=UNVIYXVLTIVBAJ-SJORKVTESA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346215 SCANS=3188 54.63612 1904.143555 59.16959 2076.895508 59.567921 2118.17334 71.978813 4400.291016 71.982826 97137.804688 73.422142 2687.602539 76.076309 9029.889648 79.698463 2448.904297 85.019073 2517.923096 86.015503 63294.8125 88.022034 20422.533203 88.039673 2666.770752 92.551987 4113.677734 98.057648 2398.985352 134.016708 3318.082031 134.027054 93851.710938 135.843002 2128.613037 144.020294 126526.335938 144.031845 4175.278809 186.221848 6576.559082 202.113892 2461.405273 202.192429 2673.625 212.236435 3108.502197 224.237427 16112.53125 256.204742 3443.136475 256.227448 8474.490234 290.215515 4635.374512 302.214417 16827.34375 391.262085 81506.671875 410.179626 2650.268066 END IONS BEGIN IONS TITLE=CCMSLIB00016346216 PEPMASS=294.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C18H35N3/c1-3-4-5-6-7-8-9-10-11-12-14-21(2)15-13-18-16-19-17-20-18/h16-17H,3-15H2,1-2H3,(H,19,20) INCHIAUX=DMDAGSCCUXAQOA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346216 SCANS=3189 52.742432 171788.203125 56.050529 396135.15625 59.806431 176150.765625 68.05024 850204.75 73.571007 841201.75 73.945358 173779.0 80.915176 217098.046875 92.548523 702648.5625 92.554977 571661.1875 96.064369 229730.8125 96.069473 404616.59375 97.063713 1019857.25 97.076523 150589728.0 109.076347 54685208.0 121.457237 246013.046875 126.102882 883620.375 198.221466 7964259.0 236.236618 245622.640625 245.839706 210044.453125 269.328552 214707.671875 292.274231 3542003.5 294.20105 977326.25 294.221924 2736868.0 294.290161 399174464.0 294.360168 2590692.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346217 PEPMASS=294.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C18H35N3/c1-3-4-5-6-7-8-9-10-11-12-14-21(2)15-13-18-16-19-17-20-18/h16-17H,3-15H2,1-2H3,(H,19,20) INCHIAUX=DMDAGSCCUXAQOA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346217 SCANS=3190 56.05027 193391.046875 57.67466 149829.46875 58.047951 136788.4375 66.163628 126799.984375 68.050217 494933.15625 73.570976 500320.1875 82.065422 205187.765625 84.245461 156134.421875 92.550201 589616.3125 96.823799 153540.328125 97.059921 227391.375 97.063622 468950.625 97.076508 87723736.0 97.086601 362461.21875 97.089607 641161.9375 101.47982 180240.0625 109.07634 31932518.0 126.10305 475242.78125 130.693512 156010.140625 173.128204 188018.4375 198.221573 4334904.5 268.496918 197480.671875 292.274323 2257288.25 294.221252 1466365.875 294.290131 237169296.0 294.343933 960022.8125 294.359589 1540646.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346218 PEPMASS=338.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C19H35N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-21-18(19(23)24)14-17-15-20-16-22(17)2/h15-16,18,21H,3-14H2,1-2H3,(H,23,24)/t18-/m0/s1 INCHIAUX=MVHNWNIPZVISSH-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346218 SCANS=3191 51.993431 103809.007812 55.890659 95061.914062 65.116188 113647.007812 68.050293 174837.671875 73.571449 155581.859375 83.056236 273539.25 83.06102 3867818.5 83.065987 202251.140625 85.750969 108003.867188 92.550812 214877.109375 95.061241 293679.21875 95.363403 128217.570312 96.06234 210668.046875 96.06868 7173565.5 97.0765 15481436.0 109.076347 23321304.0 109.622543 121946.65625 110.071564 1847387.125 123.055267 130813.523438 124.087059 12375785.0 125.07164 672972.6875 125.081146 183026.984375 125.094856 10143448.0 126.102707 4361717.5 134.59491 126916.171875 135.055054 141999.71875 141.065811 519807.875 146.459976 139206.453125 153.065781 6679015.0 198.222198 140096.75 212.237183 1122699.375 236.237259 320407.4375 240.553055 130495.492188 242.211334 223264.625 246.862778 125699.773438 253.264511 425383.46875 263.248505 276224.8125 294.222443 406297.59375 294.29007 71727480.0 320.268982 1836301.75 338.195953 380769.09375 338.279755 73937984.0 338.365326 525152.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346219 PEPMASS=260.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCSC INCHI=InChI=1S/C15H33NS/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-15-17-2/h16H,3-15H2,1-2H3 INCHIAUX=FMYKLAFNKYLXHY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346219 SCANS=3192 56.779758 139630.03125 56.816238 119004.617188 58.99612 183172.046875 60.003639 134051.0 61.011559 312600.5625 75.006058 155279.53125 75.010399 279994.6875 75.018181 938553.4375 75.027039 148949952.0 75.036041 1010773.0625 75.038208 302479.875 75.045952 264859.40625 81.946716 127581.796875 88.793037 131414.484375 92.550507 597377.5 92.555588 157447.578125 200.237167 4018745.0 212.236984 2442377.5 223.982513 168574.78125 226.252655 148525.875 232.209412 274725.8125 239.207108 158885.203125 260.183746 223561.046875 260.240479 45415020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346220 PEPMASS=299.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C18H38N2O/c1-3-4-5-6-7-8-9-10-11-12-15-19-16-13-14-17-20-18(2)21/h19H,3-17H2,1-2H3,(H,20,21) INCHIAUX=CVWATCNBUJBHET-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346220 SCANS=3193 51.91618 42511.507812 60.04512 48577.367188 62.616322 45991.199219 68.98114 41555.96875 71.086372 58190.941406 72.045151 974500.0625 72.081512 1525403.125 72.084587 39144.226562 74.824783 126739.367188 92.552094 49834.820312 114.07518 80408.671875 114.091591 14465618.0 114.127869 248604.90625 186.221802 646843.5625 198.221436 233439.84375 238.252228 53874.804688 240.268234 7327135.0 253.271729 520226.15625 282.278625 599195.3125 293.023926 52775.648438 299.234772 375570.15625 299.248901 336732.3125 299.305328 55887580.0 299.361511 265344.375 299.375824 363728.625 299.396515 134474.8125 312.825989 55849.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016346221 PEPMASS=244.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCO INCHI=InChI=1S/C15H33NO/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-17/h16-17H,2-15H2,1H3 INCHIAUX=DJUWUNFYMKYEFI-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346221 SCANS=3194 51.81744 131503.046875 57.070789 1384116.75 58.063469 178496.828125 58.066021 2102415.0 61.06461 714119.125 69.070488 169493.640625 71.086311 1357967.625 72.08152 194763.453125 76.072144 208296.71875 76.076408 3312933.0 78.764381 189278.8125 79.979843 160515.640625 85.101593 784178.3125 88.823303 155854.34375 92.55381 236724.984375 99.841713 140701.578125 113.254227 162260.859375 148.427917 181682.125 161.842026 178348.109375 186.221985 284758.625 198.221619 1531795.0 226.252609 10461022.0 244.181549 491126.78125 244.195862 440046.1875 244.211121 2086365.5 244.222015 1371972.625 244.263306 294817408.0 244.30484 1771826.0 244.315399 1963942.625 244.330719 936782.5625 244.359467 306141.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346222 PEPMASS=257.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C16H36N2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17/h18H,2-17H2,1H3 INCHIAUX=FNOMOLVTRWMYBZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346222 SCANS=3195 59.23621 123473.34375 71.101768 113933.398438 72.081528 29845272.0 92.551811 728204.875 106.54425 124081.875 107.493057 152689.125 135.606003 146407.640625 149.065674 131449.015625 173.972046 132644.859375 186.221436 1380798.25 196.774582 129097.460938 200.825775 126864.140625 216.393539 175962.765625 240.21759 628584.375 240.227798 408361.8125 240.26828 77339808.0 257.294769 23841002.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346223 PEPMASS=257.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C16H36N2/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17/h18H,2-17H2,1H3 INCHIAUX=FNOMOLVTRWMYBZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:4560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346223 SCANS=3196 50.605831 2066.242188 57.07074 2713.013184 62.400089 1695.544678 71.086533 2536.654297 72.081543 279726.71875 83.086403 2086.189209 87.603828 1866.656006 89.318672 2047.649292 92.551666 2975.835205 94.066994 2025.971191 95.085968 2580.25415 97.102341 2058.814941 105.320091 2467.549072 109.101387 4711.225098 123.117104 2572.17334 150.157333 2059.677979 174.771759 2114.056396 186.222 7945.395996 198.9599 2210.893311 215.916489 2860.771484 240.218948 3193.441895 240.268295 693774.5625 257.189026 3964.204346 257.267578 7413.36377 257.294739 243774.3125 271.398987 2238.005127 END IONS BEGIN IONS TITLE=CCMSLIB00016346224 PEPMASS=330.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C18H35NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-17(18(20)21)16-22-15-4-2/h4,17,19H,2-3,5-16H2,1H3,(H,20,21)/t17-/m0/s1 INCHIAUX=BEJMWXYVAFYSBG-KRWDZBQOSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346224 SCANS=3197 53.88929 3068.624512 57.07085 4390.40625 61.038898 3097.355469 65.141113 2607.772217 66.000031 2641.149902 70.065666 3082.519531 71.086273 8007.540527 71.27494 2518.563721 73.002991 4727.398926 73.011383 925408.875 75.026871 3440.17041 85.101677 4806.896484 86.990303 7842.563965 88.039879 5203.416992 92.550217 15487.805664 93.469093 2992.819824 98.060654 6787.005859 99.026718 13480.373047 105.431442 3067.810059 127.104881 3163.914307 127.280251 3134.31665 144.065155 3587.33374 145.007843 11559.271484 145.031708 2373017.0 145.040649 38500.558594 145.04982 21561.455078 145.055283 19111.662109 184.205231 5527.361328 186.221436 69746.90625 198.221512 25202.746094 210.220245 9330.023438 224.237915 7370.940918 226.252777 6779.525879 228.231094 11964.904297 240.232101 31053.324219 242.19342 89773.125 244.208054 12649.672852 252.230179 12751.111328 256.226593 77812.570312 260.111542 4228.269043 264.229858 5726.562012 266.246124 3364.995605 288.198639 66754.421875 312.25058 10646.954102 330.206757 50660.78125 330.243195 712003.0625 330.311401 9559.359375 330.321777 6830.118652 END IONS BEGIN IONS TITLE=CCMSLIB00016346225 PEPMASS=330.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C18H35NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-19-17(18(20)21)16-22-15-4-2/h4,17,19H,2-3,5-16H2,1H3,(H,20,21)/t17-/m0/s1 INCHIAUX=BEJMWXYVAFYSBG-KRWDZBQOSA-N PUBMED=Dodecanal_Amine_batch5_P5_C9.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346225 SCANS=3198 57.070438 8042.529785 60.044868 2612.523926 70.065712 2716.604004 71.085953 9600.770508 72.044769 9260.033203 73.011414 142015.828125 74.060387 3957.303467 75.026711 3379.439941 84.04509 4060.288574 85.028641 7450.720215 85.101723 5691.453125 86.060204 6216.433594 86.875076 2533.418457 88.654266 2123.642334 92.549248 4852.591309 92.554863 4731.240723 97.028648 3290.983643 98.06028 5802.15332 99.026291 2517.286133 115.742111 2410.460449 127.960876 2687.074463 140.070724 3230.636475 143.518814 2268.283691 144.065842 2817.574707 145.031754 362290.4375 158.081238 3149.581543 158.153992 11304.272461 158.190384 4116.025879 173.175735 2459.19751 176.091995 5704.520508 184.205566 3308.997803 186.221481 26712.119141 195.28743 2815.080322 198.205292 3516.216064 198.221298 16689.771484 224.236465 18019.847656 228.231995 61045.703125 228.253067 4356.283691 236.237289 6311.271484 239.076477 2931.591553 240.207336 5900.470703 240.231979 122807.195312 242.193375 13031.130859 244.210938 2646.683594 248.238892 2964.058105 252.232132 30669.90625 252.253571 2831.427979 254.247421 3604.040283 256.228363 10266.90625 264.231659 23059.753906 266.248993 9298.111328 270.243988 4486.23291 282.244446 6420.996582 284.260742 3508.986572 288.20047 10659.65625 294.242981 16771.509766 299.780304 2627.298096 312.253021 59914.675781 312.286438 4266.625 330.132019 2937.489258 330.184418 5982.628906 330.264984 653673.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346226 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-10-13(2)17-14(16(20)21)11-9-12-15(18)19/h13-14,17H,3-12H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VJXFCOLHWZSQEC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346226 SCANS=3199 50.342609 25819.669922 55.01889 107476.96875 56.05048 80425.898438 57.0681 67560.359375 57.070751 901688.375 57.073589 35492.328125 66.090561 27271.685547 70.065773 99755.554688 71.086243 930317.125 75.556824 76177.84375 85.096588 55913.183594 85.101753 1330295.375 85.608681 31580.994141 89.841423 32242.099609 90.126778 30430.445312 92.551651 138596.734375 98.060417 9461978.0 99.044296 174538.6875 99.11747 41739.878906 102.055382 65356.03125 116.07077 10134215.0 144.042145 130169.296875 144.065384 18060550.0 145.04892 250193.203125 162.075851 14835742.0 162.103943 84666.609375 242.210922 69266.257812 256.226654 1566645.125 275.590332 33820.902344 302.231934 30059724.0 302.304901 193990.9375 302.321899 64023.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016346227 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-10-13(2)17-14(16(20)21)11-9-12-15(18)19/h13-14,17H,3-12H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VJXFCOLHWZSQEC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346227 SCANS=3200 50.36842 70573.445312 55.01889 316215.28125 56.050251 242869.15625 57.06818 167120.078125 57.070751 2108920.5 70.065933 246130.390625 71.08255 138170.75 71.086243 2291343.0 71.090134 136235.890625 75.55677 172875.359375 85.101738 2936185.25 92.552277 180166.28125 98.060402 21364612.0 99.044212 375066.0625 99.117416 118767.257812 108.925636 96064.851562 115.561378 96685.054688 116.070747 23734184.0 144.041931 256905.78125 144.065369 43097692.0 145.049377 693790.625 162.047607 297864.03125 162.075821 35802760.0 162.102829 165017.390625 167.827652 100389.695312 184.623962 104244.820312 256.226562 3718316.75 256.247559 70434.90625 256.254547 121992.71875 296.010162 103266.976562 302.231964 75333904.0 302.303619 464391.65625 302.322388 170920.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016346228 PEPMASS=324.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-10-13(2)17-14(16(20)21)11-9-12-15(18)19/h13-14,17H,3-12H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VJXFCOLHWZSQEC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346228 SCANS=3201 54.31432 1889.794922 57.070549 1897.530396 68.96965 2274.095947 89.096764 2430.046875 92.552597 7808.046875 98.060333 2979.668213 101.72039 1978.296631 116.070717 20490.730469 117.074516 12478.151367 119.048759 2394.509277 120.08078 12407.564453 121.084351 4494.307617 125.067787 2304.094238 125.654861 2360.560059 128.106934 5042.376953 135.044266 5223.814941 139.036713 4155.776855 145.133408 7034.66748 148.075638 8056.895508 151.075424 9055.081055 166.047607 5710.174316 166.071396 3844.915283 166.086029 131213.375 166.100555 4031.538818 167.03157 9030.920898 176.888901 2190.252441 180.102203 6084.607422 180.910751 2490.074463 181.105148 5515.013184 184.057938 4404.512695 187.143921 19862.824219 194.117386 3632.27002 203.117203 2790.791016 204.121216 5047.20459 205.667114 2087.782715 212.642487 2211.000732 249.150574 8855.365234 251.425293 2823.334961 262.213989 2428.184814 264.14212 11192.158203 278.208191 7599.290039 292.18988 3087.056396 306.203918 25507.576172 306.242615 133581.109375 324.135345 3538.684814 324.157715 3861.084961 324.214386 477831.625 324.252014 57757.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346229 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H33NO2/c1-4-5-6-7-8-9-10-16(2)20-14-13-17-11-12-18(21)19(15-17)22-3/h11-12,15-16,20-21H,4-10,13-14H2,1-3H3 INCHIAUX=DVTRZVZCBVDIBV-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346229 SCANS=3202 57.070709 59600.441406 58.06583 17695.785156 71.086151 63254.78125 74.804283 17622.324219 77.062897 27287.242188 85.101784 97947.039062 87.18911 17703.800781 91.054626 309254.625 92.552994 39963.507812 95.04953 222940.640625 100.094757 16701.078125 108.35582 19977.744141 119.040833 43219.488281 119.049263 757232.125 123.080803 40705.464844 125.837898 19985.464844 128.95401 19053.621094 136.052048 111108.53125 136.111725 27923.193359 137.059479 105439.453125 145.133652 34826.574219 151.049789 108047.15625 151.055054 69840.898438 151.07518 15726811.0 151.100479 110055.445312 151.107513 34168.539062 158.190247 259159.15625 165.090759 36223.96875 168.101746 235029.296875 170.190033 260621.328125 179.106262 24697.070312 180.282669 20265.246094 183.815643 18246.896484 187.14357 114352.460938 291.231659 54275.089844 308.184265 78191.9375 308.257721 10794370.0 308.316498 58080.121094 308.331512 79214.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016346230 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H33NO2/c1-4-5-6-7-8-9-10-16(2)20-14-13-17-11-12-18(21)19(15-17)22-3/h11-12,15-16,20-21H,4-10,13-14H2,1-3H3 INCHIAUX=DVTRZVZCBVDIBV-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346230 SCANS=3203 52.743118 101422.9375 54.559212 98041.359375 57.07077 300848.65625 57.436211 98645.171875 58.06583 214941.4375 59.063541 93917.789062 68.387939 95177.671875 71.086113 335342.0625 77.062698 153451.828125 77.649681 99505.859375 85.101486 324981.65625 91.054604 1607549.25 92.551857 471258.375 95.049652 962301.3125 119.049133 3519922.5 123.080147 319255.46875 124.051224 123657.648438 135.253647 116791.148438 136.051514 443710.9375 137.059509 380399.4375 151.049835 562014.5 151.055023 412247.21875 151.075119 81890688.0 151.100235 608960.375 151.107361 174818.1875 158.19014 1558851.875 165.090256 171036.96875 168.101593 1252919.0 170.189789 1303533.5 175.081833 110461.984375 179.105988 175801.265625 235.305634 149188.53125 255.169586 132317.984375 273.067017 129233.382812 291.229645 344247.375 308.162445 177021.921875 308.257629 52510668.0 308.331726 374172.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346231 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-3-4-5-6-7-8-9-15(2)21-17-12-10-16(11-13-17)19(24)20-14-18(22)23/h10-13,15,21H,3-9,14H2,1-2H3,(H,20,24)(H,22,23) INCHIAUX=GZIHPNDHQBSTGC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346231 SCANS=3204 54.073689 23699.779297 57.070702 216673.390625 59.09864 23158.804688 65.039597 28285.248047 65.048767 119465.273438 71.086273 223722.71875 81.078621 24027.728516 85.101723 242768.421875 92.049828 140264.109375 92.551529 44954.769531 94.065514 189124.15625 105.615982 33162.058594 106.065407 66387.539062 110.060623 40299.277344 120.044441 12960497.0 120.062233 76242.554688 149.071091 119778.453125 150.090942 50858.425781 151.085724 32464.214844 160.507385 32478.019531 178.085632 50023.460938 195.061752 70751.476562 195.076111 4825286.5 246.221115 152373.75 260.094849 47953.132812 260.12616 121337.828125 260.143341 331632.0625 260.154938 322180.9375 260.200409 48705856.0 260.246033 194563.765625 260.258026 326575.6875 260.274261 119117.882812 262.232452 46599.242188 317.217438 30321.744141 335.171478 36501.972656 335.23233 727668.25 335.26825 97254.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346232 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-3-4-5-6-7-8-9-15(2)21-17-12-10-16(11-13-17)19(24)20-14-18(22)23/h10-13,15,21H,3-9,14H2,1-2H3,(H,20,24)(H,22,23) INCHIAUX=GZIHPNDHQBSTGC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346232 SCANS=3205 57.070789 36071.585938 65.048859 38222.511719 71.086273 42689.585938 76.491577 7324.368164 80.213173 7058.759277 81.168823 8132.100098 85.101723 66609.5 92.049454 44134.527344 92.55439 24875.40625 94.065559 25833.126953 103.170723 7890.600586 110.060242 15489.56543 119.074051 13955.396484 120.044487 2991026.75 120.079468 7355.582031 147.21669 8857.996094 148.284698 8852.700195 149.070358 9929.005859 151.014969 8947.974609 151.085129 10219.749023 153.732422 8269.692383 195.076263 1032781.1875 221.092331 10478.991211 222.093567 13373.503906 260.12616 41583.832031 260.143738 106865.640625 260.15506 103333.109375 260.200531 15645518.0 260.245178 69038.765625 260.258362 115543.5625 260.274261 39215.898438 260.307526 16582.001953 260.321259 8020.822754 335.232391 176356.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346233 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-3-4-5-6-7-8-9-15(2)21-17-12-10-16(11-13-17)19(24)20-14-18(22)23/h10-13,15,21H,3-9,14H2,1-2H3,(H,20,24)(H,22,23) INCHIAUX=GZIHPNDHQBSTGC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346233 SCANS=3206 51.312691 1771.484131 51.767231 2140.262451 53.180931 1878.991455 55.796101 2074.219482 56.254162 1638.835205 57.070629 2675.996094 60.34029 2109.801758 62.711079 1787.646606 72.03051 2234.17627 76.363564 1942.854736 87.058563 2462.529053 92.553741 13813.550781 119.085411 3122.505127 120.044487 114757.625 132.598221 2346.069824 136.112274 6787.489746 146.059937 2552.102295 149.070816 2404.753418 162.055389 2515.283203 188.070724 5869.532715 195.076065 49428.691406 204.065155 7112.351074 249.967392 2094.597656 250.975433 2160.379883 260.172607 4466.570312 260.2005 117010.929688 317.110962 2804.676514 335.231445 6243.654297 END IONS BEGIN IONS TITLE=CCMSLIB00016346234 PEPMASS=361.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C21H32N2O3/c1-3-4-5-6-7-8-9-15(2)23-20(21(25)26)12-16-14-22-19-11-10-17(24)13-18(16)19/h10-11,13-15,20,22-24H,3-9,12H2,1-2H3,(H,25,26)/t15?,20-/m0/s1 INCHIAUX=COFJJNILISXADU-MBABXSBOSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346234 SCANS=3207 51.015541 47269.066406 57.070671 231559.890625 71.086243 295735.40625 74.020462 89620.507812 74.024353 1361657.75 85.101753 395628.46875 92.553436 145974.125 94.61071 42560.554688 99.117531 48184.84375 102.04834 72413.5625 102.055283 2066774.875 103.05426 51127.195312 116.070412 51464.851562 117.216797 44452.34375 120.080299 62087.125 122.983658 48743.996094 132.080917 61940.949219 133.052353 60387.199219 134.059753 635026.375 146.060699 117954.757812 148.0755 16790290.0 158.059845 277960.1875 158.190125 596813.9375 159.068237 77572.617188 160.038452 132851.625 160.075485 2027256.875 162.054703 9038858.0 175.086349 568098.5 186.054672 958132.875 204.065292 27898666.0 204.104248 158508.59375 204.116455 59203.617188 214.17981 5406398.0 221.091873 442212.5 315.242218 359775.03125 344.22113 284765.625 351.394775 47298.4375 361.247833 10146898.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346235 PEPMASS=361.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C21H32N2O3/c1-3-4-5-6-7-8-9-15(2)23-20(21(25)26)12-16-14-22-19-11-10-17(24)13-18(16)19/h10-11,13-15,20,22-24H,3-9,12H2,1-2H3,(H,25,26)/t15?,20-/m0/s1 INCHIAUX=COFJJNILISXADU-MBABXSBOSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346235 SCANS=3208 51.10878 29909.462891 53.069031 34797.574219 54.719559 39413.824219 57.070671 132618.640625 59.502781 32880.214844 59.717579 34727.117188 61.763611 35381.183594 71.08609 171751.421875 74.02433 1006374.0625 74.782883 36164.90625 76.682243 38974.476562 85.101822 248458.578125 92.548767 103213.109375 92.555252 100122.023438 98.03846 40764.378906 99.200684 41062.066406 102.055321 1532602.625 103.256233 39177.109375 116.071007 52733.203125 120.081017 49677.96875 132.080261 85550.109375 134.059814 408807.4375 148.075516 12021053.0 158.060471 221967.3125 158.190262 468545.90625 159.068161 61655.539062 160.039322 107171.25 160.062836 89032.882812 160.075485 1277824.5 162.054733 6067177.0 175.086624 395075.8125 186.054886 491206.0 204.065308 20097798.0 210.009445 45113.601562 214.179825 4092044.0 221.0914 379809.1875 315.24176 334468.78125 344.223358 118176.328125 356.665009 53376.070312 361.247803 7940638.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346236 PEPMASS=361.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C21H32N2O3/c1-3-4-5-6-7-8-9-15(2)23-20(21(25)26)12-16-14-22-19-11-10-17(24)13-18(16)19/h10-11,13-15,20,22-24H,3-9,12H2,1-2H3,(H,25,26)/t15?,20-/m0/s1 INCHIAUX=COFJJNILISXADU-MBABXSBOSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346236 SCANS=3209 50.554329 31327.820312 51.015678 53813.980469 56.05024 29189.943359 57.070808 189008.859375 58.762371 29346.046875 71.086243 277431.34375 72.742653 30374.40625 74.024368 1248246.375 83.910561 30827.666016 85.101837 402865.59375 85.400192 27621.753906 86.471153 42972.902344 89.343117 32115.771484 92.553719 63984.527344 102.048462 60246.488281 102.055344 1850215.5 102.060799 24888.099609 102.062401 38275.320312 109.076813 31103.9375 116.070824 56240.386719 120.080544 48473.230469 132.080734 119193.039062 133.052322 60210.035156 134.059906 564668.625 146.060837 69550.210938 148.050766 110219.195312 148.075546 15658863.0 148.099777 119373.992188 158.05986 272306.375 158.19017 670106.25 159.043259 39473.089844 159.067932 92896.96875 160.038925 86072.453125 160.075516 1897346.125 160.089035 73397.945312 162.054779 8160076.0 175.086624 502672.4375 176.069901 43447.25 186.054825 739172.125 204.065369 26007072.0 204.105377 149133.140625 214.179871 5041092.5 221.091614 438807.34375 301.142242 42962.246094 315.242493 414808.125 344.220764 254967.828125 361.248047 10229081.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346237 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-3-4-5-6-7-9-12-15(2)17-14-11-8-10-13-16(18)19/h15,17H,3-14H2,1-2H3,(H,18,19) INCHIAUX=AZDFOUSCBBKDGR-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346237 SCANS=3210 57.070728 491773.8125 57.073269 46461.214844 58.86729 30769.121094 60.18203 43720.203125 68.063179 109985.734375 68.941101 35311.933594 69.07058 594385.1875 71.086212 537532.0 73.065483 110218.367188 74.18087 41945.902344 75.116913 34466.328125 79.054764 327122.9375 85.101753 655131.125 92.552612 247270.3125 96.081161 669526.0 97.065109 620443.25 114.074997 61298.253906 114.09153 9824183.0 115.0756 1107908.125 115.615799 38492.59375 132.101822 6459451.5 132.632263 38048.261719 138.754013 41549.5625 158.189896 48937.542969 163.804718 42409.0625 193.101822 132293.640625 272.143921 63159.777344 272.196045 274601.71875 272.257812 45758520.0 272.319519 277168.125 272.337372 137294.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346238 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-3-4-5-6-7-9-12-15(2)17-14-11-8-10-13-16(18)19/h15,17H,3-14H2,1-2H3,(H,18,19) INCHIAUX=AZDFOUSCBBKDGR-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346238 SCANS=3211 57.070759 188506.078125 58.35014 12769.619141 64.997589 13521.308594 68.063637 23956.107422 69.07061 231192.296875 69.286377 13819.036133 69.921356 13765.854492 71.08625 171288.015625 73.065514 36914.839844 74.124786 14710.378906 78.944801 15245.824219 79.054916 145170.53125 85.101761 235831.6875 85.451202 15167.098633 92.548698 43329.566406 92.554672 41675.464844 93.816353 15203.673828 95.677528 16575.363281 96.081169 247360.15625 97.065117 192348.859375 106.248337 15479.100586 107.379356 17673.642578 114.075012 20916.029297 114.091537 3517038.0 115.075577 400762.40625 128.107559 20431.304688 132.101822 2359541.25 172.239655 16557.972656 201.317856 15464.905273 213.325989 20130.105469 272.196075 92639.9375 272.257843 14553021.0 272.319489 86315.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016346239 PEPMASS=329.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-4-5-6-7-8-9-12-15(2)19-14-11-10-13-17(18(22)23)20-16(3)21/h15,17,19H,4-14H2,1-3H3,(H,20,21)(H,22,23)/t15?,17-/m0/s1 INCHIAUX=ONADUVWAWSVBCB-LWKPJOBUSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346239 SCANS=3212 56.050369 219354.078125 57.05904 120481.546875 57.068569 118274.460938 57.070801 1256006.625 60.045139 538700.625 65.175774 133556.9375 67.174103 148403.453125 67.992912 142511.8125 71.083099 157697.375 71.086311 954963.125 82.317917 648933.3125 84.081306 35089908.0 85.065224 1445207.25 85.101784 1685094.125 86.097008 783751.3125 92.553139 900742.75 101.107674 2282878.0 102.091629 516372.15625 111.092049 193367.71875 112.075958 1362288.75 112.112389 225933.3125 116.569054 161634.890625 121.156807 153260.71875 126.08152 196469.703125 126.091293 12864627.0 128.070877 252003.8125 128.10701 563246.5 129.082138 562031.9375 129.102173 71438464.0 129.127548 239376.78125 130.086136 22933298.0 132.388611 157849.875 144.101929 351889.15625 145.133224 439527.96875 147.100677 400016.03125 147.112564 11007229.0 147.124741 198844.84375 153.089493 351263.90625 153.101974 6846461.0 154.086166 1684791.75 158.190079 741166.0625 158.404144 172580.75 171.112457 5874503.0 172.08136 315522.84375 172.096497 8613737.0 188.423706 166143.296875 189.123062 34326032.0 224.236801 5257558.0 224.255768 121372.023438 226.252136 242560.109375 241.263321 465310.8125 242.246964 2227084.0 269.258484 3521738.75 285.288635 275250.34375 287.268524 8550183.0 293.257477 424464.5625 301.91864 197071.484375 303.286346 193280.015625 311.269836 883545.375 329.151031 334437.03125 329.173859 629841.0625 329.196991 1954466.5 329.213898 1124647.75 329.279083 293771488.0 329.343689 2176517.0 329.360016 2291270.0 329.38382 812999.8125 329.405487 375587.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346240 PEPMASS=329.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-4-5-6-7-8-9-12-15(2)19-14-11-10-13-17(18(22)23)20-16(3)21/h15,17,19H,4-14H2,1-3H3,(H,20,21)(H,22,23)/t15?,17-/m0/s1 INCHIAUX=ONADUVWAWSVBCB-LWKPJOBUSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346240 SCANS=3213 50.034859 169212.390625 57.068531 189133.28125 57.070889 1456202.125 60.0452 818727.75 71.086456 1114107.625 82.317978 722526.625 84.08136 37899276.0 85.065376 1035194.0 85.101784 1791867.125 85.644112 207869.5 86.096992 530280.5 92.551933 1321583.625 98.34494 210871.203125 98.691559 233960.015625 101.107513 2388459.5 102.091873 351010.65625 112.075974 1249094.5 121.615257 216903.109375 126.084297 233721.734375 126.091377 13318982.0 128.070618 429808.125 128.107086 920898.0 129.102234 76168856.0 130.086212 25239824.0 143.118515 212596.46875 144.101425 392675.75 145.133301 468936.34375 147.100647 350441.84375 147.11264 11461916.0 147.124832 283935.65625 153.089645 379695.3125 153.102005 6154566.0 153.827881 240734.453125 154.085983 1555688.0 158.190018 837357.9375 171.11261 5937522.5 171.127197 470599.65625 172.081451 312812.0 172.096634 8959032.0 189.123169 35091648.0 224.236877 5618789.0 226.25145 280388.03125 241.264343 460753.5 242.247269 1813301.25 251.247498 315973.625 269.258881 3376582.5 287.237579 509389.1875 287.268738 8294967.0 311.269257 945096.9375 315.743408 251014.0625 329.106049 331685.1875 329.197388 1966806.25 329.215698 1187609.625 329.279236 292377824.0 329.344086 1942812.375 329.360382 2076893.25 329.383453 746829.25 329.429871 393673.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016346241 PEPMASS=276.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C)Cc1ccccc1 INCHI=InChI=1S/C19H33N/c1-4-5-6-7-8-10-13-17(2)20-18(3)16-19-14-11-9-12-15-19/h9,11-12,14-15,17-18,20H,4-8,10,13,16H2,1-3H3 INCHIAUX=MVRONLKNZVYHGW-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346241 SCANS=3214 57.070759 433057.65625 62.220169 53505.484375 66.317543 52699.359375 67.289963 52307.964844 69.065918 122147.273438 71.08625 428502.40625 73.581833 54109.074219 73.610184 54094.964844 76.269402 60613.832031 79.03904 55071.605469 83.299889 57791.375 85.101761 647263.3125 86.257874 53851.695312 91.054703 14796497.0 92.552803 157069.0625 94.997543 55992.375 105.070267 71716.445312 106.458588 56781.878906 119.085617 17283954.0 133.101318 65075.339844 134.096375 78663.617188 136.075546 66728.4375 136.111923 3147874.75 158.190186 867658.5 183.140778 72577.203125 184.205688 157120.984375 276.204468 350758.96875 276.268066 50034060.0 276.330292 296303.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016346242 PEPMASS=381.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H36N4O3/c1-4-5-6-7-8-9-10-16(2)22-12-11-19(25)23-18(20(26)27)13-17-14-21-15-24(17)3/h14-16,18,22H,4-13H2,1-3H3,(H,23,25)(H,26,27)/t16?,18-/m0/s1 INCHIAUX=BPCKOIVPJOTBPU-DAFXYXGESA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346242 SCANS=3215 52.577358 14962.702148 53.02486 26428.181641 54.115372 19992.097656 57.070599 46298.539062 58.066002 384911.84375 61.15564 19214.5625 71.086166 33806.144531 72.044762 28319.0 83.060837 34397.789062 85.101723 43011.367188 90.32341 20307.630859 92.548714 46428.140625 92.554703 35019.984375 95.061203 40283.160156 95.319153 36712.820312 96.068413 164130.078125 97.076241 70389.195312 100.062233 20369.248047 106.065483 112762.398438 109.076279 2466628.0 109.082382 38020.253906 110.071548 1035855.375 114.037537 23340.527344 121.03997 36871.125 124.078033 30457.333984 124.087044 354837.59375 125.070877 48330.648438 126.10257 611073.375 134.070572 23036.322266 135.05571 34654.222656 136.087082 24816.488281 150.102432 249341.84375 151.086838 31899.234375 152.08165 1808768.625 153.065613 1037344.3125 153.078064 50268.015625 160.04277 109097.75 164.081741 301135.375 166.097168 255140.984375 168.112915 1727641.0 168.124496 32509.560547 170.092148 4060720.5 170.174805 35261.472656 170.190018 1327269.625 170.205124 46190.550781 178.085312 62376.855469 178.098999 39767.582031 179.129089 67185.390625 180.076538 724503.625 180.112717 434137.90625 181.108002 33883.074219 184.205322 68778.125 192.075928 61312.359375 194.0923 947940.0 194.110214 49252.765625 197.13942 344017.0625 198.221527 38689.050781 201.06543 49124.988281 206.094879 39082.472656 212.102646 12020826.0 212.143951 64911.789062 223.107468 63675.171875 224.102615 3865142.0 229.226685 58061.910156 230.210999 216782.0 233.09169 38275.71875 241.129059 2040633.0 249.091904 32155.044922 259.070221 29446.464844 285.122589 30762.529297 333.089783 103172.601562 337.295624 112837.90625 365.116821 68486.171875 381.183655 84963.476562 381.206512 64786.304688 381.285278 15976107.0 381.386688 114961.195312 382.140015 37942.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016346243 PEPMASS=381.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H36N4O3/c1-4-5-6-7-8-9-10-16(2)22-12-11-19(25)23-18(20(26)27)13-17-14-21-15-24(17)3/h14-16,18,22H,4-13H2,1-3H3,(H,23,25)(H,26,27)/t16?,18-/m0/s1 INCHIAUX=BPCKOIVPJOTBPU-DAFXYXGESA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346243 SCANS=3216 50.227749 8573.988281 53.02496 19284.355469 56.024689 9040.788086 57.070801 9451.5625 58.065941 208080.046875 59.18919 8982.043945 63.223881 10305.336914 68.05024 10458.299805 70.485809 10737.601562 71.086243 17282.974609 72.081337 12094.290039 73.947762 8550.571289 83.06115 26977.238281 84.081306 24804.033203 85.101639 33648.460938 89.071617 12656.860352 90.055473 13280.90625 91.445587 9942.140625 92.549187 64322.25 92.55571 31000.714844 95.061417 31891.494141 95.319229 28699.443359 96.068558 128570.53125 96.073433 11937.323242 97.076424 48843.503906 100.052193 10820.099609 106.065308 21730.324219 109.076263 1987634.0 110.071442 171193.890625 112.039352 21891.695312 124.077919 21808.679688 124.086937 318083.09375 125.070847 33986.308594 126.10257 513655.375 130.111923 11383.860352 135.055191 16832.277344 136.087128 12242.876953 148.112213 20255.486328 150.091232 15788.492188 150.102524 208898.765625 151.086609 45077.355469 152.081711 318764.25 153.065628 732245.9375 153.084076 16452.984375 160.042618 16262.881836 162.102142 16089.646484 164.081696 57223.691406 166.064392 9634.697266 166.097183 175169.375 168.112869 1329214.75 170.092117 2189053.0 170.190018 858209.8125 170.205124 23267.1875 178.098022 18575.521484 179.128891 53408.144531 180.076721 136839.28125 180.112823 374298.96875 182.873428 10477.410156 184.205811 66860.585938 192.075912 16498.042969 194.092133 586796.9375 194.10994 25046.242188 195.15567 13043.548828 197.139603 292895.5 198.221771 25642.441406 206.092377 34532.507812 212.060577 40525.390625 212.102585 7482772.0 223.11734 13850.448242 224.10257 2426018.5 224.217224 7045.469238 224.236847 228392.765625 229.226868 45059.347656 230.210754 182011.671875 241.129013 1550678.75 255.242844 14176.614258 282.180847 19021.074219 310.249268 23586.837891 319.286072 13246.194336 333.091492 20326.207031 337.294983 80427.023438 381.184784 50077.570312 381.204102 74193.890625 381.285156 11637412.0 381.365845 78532.578125 381.386383 83836.5 381.414764 29250.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016346244 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Decanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-4-5-6-7-8-10-13-18(2)25-20(17-22(27)28)23(29)26-21(24(30)31-3)16-19-14-11-9-12-15-19/h9,11-12,14-15,18,20-21,25H,4-8,10,13,16-17H2,1-3H3,(H,26,29)(H,27,28) INCHIAUX=GTADCXQGJAWCBJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346244 SCANS=3217 52.019291 18377.992188 57.04808 40807.808594 57.07077 214424.5625 57.96574 18842.861328 58.911961 19450.253906 60.529888 26387.109375 70.029266 120628.03125 71.086243 245907.765625 84.113564 27019.835938 85.101723 362117.34375 88.039833 3752407.25 91.054588 323792.34375 91.059464 26352.695312 92.547684 44414.625 92.553978 70122.890625 98.060516 66261.25 103.054848 47322.339844 107.083061 23423.552734 116.070801 585939.4375 120.080887 4657704.5 121.064903 252717.8125 130.064911 238699.59375 131.049072 167346.265625 141.163712 28678.638672 146.095917 32681.332031 147.091354 59507.246094 148.075653 51093.875 154.011337 22207.111328 157.065567 34500.921875 158.059509 23696.375 158.190582 39878.941406 163.075104 552277.375 172.075272 238087.59375 175.08638 3942679.75 180.068741 70642.351562 180.101639 9380003.0 182.059494 59647.5625 184.205643 410050.84375 189.102066 201377.984375 190.086029 295200.40625 200.070389 2076014.875 203.080688 222650.46875 203.117065 140333.828125 206.117462 57637.566406 210.18541 39400.863281 217.096878 745857.8125 218.080872 262573.125 228.065643 256469.3125 228.148483 106540.960938 228.195526 15721765.0 228.232162 76723.125 228.242554 90335.601562 235.107315 6268142.0 242.081482 55324.914062 245.091827 791250.0 246.075714 65505.894531 249.124146 46868.679688 260.0914 1732991.625 263.102417 350225.25 263.138641 492299.8125 263.165131 40540.359375 272.258423 34478.652344 277.117798 913620.6875 278.101349 65560.296875 287.24704 51452.757812 295.128265 1611802.625 307.789734 28909.996094 315.242432 953811.75 344.064178 24781.628906 347.115906 21567.044922 368.210632 27154.943359 375.263519 4522954.5 405.702087 24002.117188 417.273102 52423.984375 435.160583 60651.449219 435.284698 9140003.0 439.573273 25060.248047 END IONS BEGIN IONS TITLE=CCMSLIB00016346245 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Decanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-4-5-6-7-8-10-13-18(2)25-20(17-22(27)28)23(29)26-21(24(30)31-3)16-19-14-11-9-12-15-19/h9,11-12,14-15,18,20-21,25H,4-8,10,13,16-17H2,1-3H3,(H,26,29)(H,27,28) INCHIAUX=GTADCXQGJAWCBJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346245 SCANS=3218 54.670021 368994.40625 55.383251 270739.96875 57.048031 330258.75 57.07069 2486577.25 70.029503 1463535.0 71.08625 1948366.25 85.101707 3286870.25 88.03981 35173496.0 91.054604 3484748.75 92.551666 1466594.25 98.060402 407622.34375 103.054688 491640.78125 116.070793 5467702.5 120.080872 44055228.0 121.065163 1999108.625 130.064987 2621804.25 131.049454 1569190.0 144.10054 335876.40625 147.091278 667601.3125 148.075409 562415.9375 151.936981 323679.625 158.059708 321978.90625 158.189896 350411.75 163.074905 5477548.0 172.075562 2073283.0 175.086319 38233164.0 178.086365 321937.375 180.101593 85040640.0 182.059494 839474.4375 184.205887 4006580.0 189.102158 2462188.5 190.086411 3352801.5 200.05127 591999.5 200.070419 20740034.0 200.089523 652666.75 203.081345 1854667.25 203.118088 1528595.875 206.118042 376931.6875 217.096802 6768442.0 218.080963 2567692.75 218.190262 366035.84375 228.066086 2127391.5 228.149399 755906.625 228.195465 143868208.0 235.107285 51853976.0 245.091675 7201631.0 246.075912 466544.25 249.121979 360290.09375 260.069153 256625.875 260.091156 16157021.0 263.102478 3390556.0 263.138763 5520946.0 277.11792 8157020.0 278.102051 638517.8125 287.246216 566859.0 295.128387 15257969.0 315.214996 247420.71875 315.242493 9686746.0 375.263306 46922248.0 417.271545 953338.375 435.284607 95182744.0 436.288452 455965.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346246 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Decanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-4-5-6-7-8-10-13-18(2)25-20(17-22(27)28)23(29)26-21(24(30)31-3)16-19-14-11-9-12-15-19/h9,11-12,14-15,18,20-21,25H,4-8,10,13,16-17H2,1-3H3,(H,26,29)(H,27,28) INCHIAUX=GTADCXQGJAWCBJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:4450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346246 SCANS=3219 53.23325 1825.962769 77.312683 2004.1698 82.716782 2110.224121 88.039787 3331.648438 92.194321 2150.415283 92.549858 3145.827393 92.554878 2640.42627 100.735893 2775.329834 120.081093 4125.410645 120.704681 2204.399658 125.715469 2575.098633 134.007507 2308.344482 136.43985 2238.696045 175.087082 2711.150146 180.101837 8828.182617 200.069901 4670.671387 225.024612 2641.68457 228.196274 14421.62793 235.108337 4347.15625 312.36734 2433.982422 375.26355 3077.402588 435.284515 7970.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016346247 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Decanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-4-5-6-7-8-10-13-18(2)25-20(17-22(27)28)23(29)26-21(24(30)31-3)16-19-14-11-9-12-15-19/h9,11-12,14-15,18,20-21,25H,4-8,10,13,16-17H2,1-3H3,(H,26,29)(H,27,28) INCHIAUX=GTADCXQGJAWCBJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:4692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346247 SCANS=3220 66.868362 2293.397217 67.974274 2250.094238 71.086288 4380.881836 80.145576 2329.173828 84.99295 3906.890869 85.101334 3839.733398 88.034668 3847.409424 88.039803 61157.121094 91.054703 2703.419678 92.552261 7777.950684 116.070618 10540.516602 120.080917 57838.957031 163.074783 5829.044434 174.781113 2842.179932 175.086182 59272.347656 180.085419 6179.390625 180.101624 225903.8125 180.117783 3979.387451 184.205048 12987.916992 185.77095 2807.925293 189.100433 3042.667236 190.085236 4386.186035 195.40744 2610.399902 200.070557 31111.345703 200.873123 2915.94873 203.081192 3709.512451 217.096939 15751.298828 218.080521 7103.28418 228.064774 7129.394043 228.195511 421881.09375 235.083298 4481.753418 235.107376 155083.375 238.159409 7171.668457 245.091141 21707.609375 249.955948 2808.711182 260.0914 46604.105469 262.746552 2722.502197 263.103241 9527.865234 263.137665 15431.493164 277.118011 26177.371094 295.128845 43714.390625 315.241974 23806.876953 375.263336 147158.671875 375.312592 5032.480469 417.272217 4766.181641 435.284637 310950.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016346248 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Decanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-4-5-6-7-8-10-13-18(2)25-20(17-22(27)28)23(29)26-21(24(30)31-3)16-19-14-11-9-12-15-19/h9,11-12,14-15,18,20-21,25H,4-8,10,13,16-17H2,1-3H3,(H,26,29)(H,27,28) INCHIAUX=GTADCXQGJAWCBJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:4332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346248 SCANS=3221 54.078381 2210.114014 58.33786 2218.502441 59.574211 1985.641479 60.189091 2101.447998 70.433411 2136.884033 74.946968 2082.742432 75.083069 2240.839355 78.953941 2151.148926 88.039978 12787.678711 91.699059 2244.310059 92.552544 6862.990723 120.080811 16500.626953 130.707504 2400.194824 163.075546 3096.292725 175.086319 10134.501953 180.101486 14917.22168 200.070663 4664.325684 203.93927 2891.851807 228.195526 20595.175781 235.107544 7320.401855 249.629807 2773.955078 375.263519 3991.533447 417.046173 3157.155273 420.404144 2650.414551 435.28302 11454.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016346249 PEPMASS=367.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C19H34N4O3/c1-3-4-5-6-7-8-9-15(2)21-11-10-18(24)23-17(19(25)26)12-16-13-20-14-22-16/h13-15,17,21H,3-12H2,1-2H3,(H,20,22)(H,23,24)(H,25,26) INCHIAUX=QSIQHIBCUJBRDJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346249 SCANS=3222 52.94128 3393.68457 53.67984 3796.871582 54.816669 3609.597656 55.018978 4285.62793 57.070789 10127.507812 58.066002 98866.859375 71.086349 7889.861328 72.045097 13593.667969 82.053513 9170.913086 83.060654 8386.136719 85.101738 12571.571289 86.097008 22130.470703 90.055496 78822.773438 91.815788 4548.144531 92.550148 10275.006836 93.045113 9338.067383 95.060707 37090.097656 110.055794 11807.277344 110.071533 1733103.0 112.087013 10941.125 120.080711 52420.976562 121.084343 33773.203125 122.071533 20010.777344 134.071289 10972.59375 135.390854 5109.140625 136.086899 10148.65332 138.065964 40939.265625 139.049866 7327.100098 146.071289 7909.041504 148.111908 5258.124512 151.074997 5986.995117 152.081696 1221331.875 156.076645 1417480.125 156.102798 7405.301758 158.189941 8630.181641 162.038406 4759.350098 164.081696 219989.21875 170.174835 10798.520508 170.190094 454634.5625 178.914047 4846.787598 180.076492 512873.8125 181.108429 28934.851562 182.092316 7256.541016 184.073105 36371.75 184.189804 9900.043945 184.20578 128314.710938 184.222214 7083.621582 187.287476 5365.419922 192.076675 45465.085938 198.087112 1810598.25 210.087036 587560.4375 212.200607 5584.42627 227.113235 22101.445312 230.211136 1291636.875 241.129761 10961.302734 282.182495 63898.949219 291.239594 4798.686035 367.139771 8180.415527 367.269806 2087362.125 367.342621 10150.285156 367.365631 14934.901367 374.949646 4966.966797 END IONS BEGIN IONS TITLE=CCMSLIB00016346250 PEPMASS=316.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C16H33N3O3/c1-3-4-5-6-7-8-10-13(2)19-14(15(20)21)11-9-12-18-16(17)22/h13-14,19H,3-12H2,1-2H3,(H,20,21)(H3,17,18,22)/t13?,14-/m0/s1 INCHIAUX=KQFJAGFULKREBN-KZUDCZAMSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346250 SCANS=3223 50.714668 294560.03125 57.068501 513141.5625 57.070789 5268181.0 63.850121 316085.78125 67.927803 320481.71875 70.065849 34991960.0 70.069077 440864.9375 70.071457 523299.34375 71.082527 526668.8125 71.086281 7543508.5 74.807297 469852.3125 85.101723 12149637.0 87.092148 522770.6875 92.55088 1759255.625 94.131554 342559.71875 97.076363 1579624.125 98.060219 602827.0625 111.871307 389558.40625 113.071159 82110400.0 114.055099 12764653.0 115.086746 31387994.0 116.070793 16070460.0 116.078987 906813.25 121.70948 371487.90625 130.097046 688429.875 131.081436 569251.3125 132.134964 369894.875 133.097107 909756.6875 134.550232 390887.21875 141.065613 4501256.5 142.050034 1972495.25 156.17807 433423.3125 158.176498 564930.5 158.190125 22026830.0 159.04924 1098840.625 159.076248 152628080.0 176.103134 3764323.75 208.984909 409310.65625 210.221893 849251.625 213.612946 446313.0625 217.543945 409930.4375 253.227341 3587033.25 255.24263 16924832.0 255.269623 602898.375 256.198975 711105.0 256.226501 19605364.0 270.251984 667064.75 273.253174 19070094.0 299.161835 1616603.875 299.175385 828616.0 299.232391 204363536.0 299.302856 1391892.0 316.258911 157841344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346251 PEPMASS=303.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-3-4-5-6-7-8-9-13(2)18-12-14(19)10-11-15(17)16(20)21/h13-15,18-19H,3-12,17H2,1-2H3,(H,20,21)/t13?,14?,15-/m0/s1 INCHIAUX=AIMDNRMTJHODAN-NRXISQOPSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346251 SCANS=3224 54.163891 113087.445312 55.055092 779208.75 56.050362 854088.9375 57.068531 122766.125 57.070801 1207934.375 70.06572 141632.15625 71.086212 1153639.0 74.024384 1565776.375 74.439651 154965.09375 75.814743 341663.59375 82.065689 14636744.0 82.072853 192523.40625 83.049767 192037.203125 84.081383 3813307.75 85.070427 124646.953125 85.101669 1619140.0 92.548264 290331.4375 92.553589 430682.09375 99.092056 1456516.125 100.076042 15369780.0 101.059937 501357.71875 102.091797 208329.0 116.070763 255284.78125 117.102814 183355.703125 127.08651 1017263.75 128.070572 65417872.0 128.09024 489956.59375 145.097 7096681.0 146.069046 224800.84375 146.080994 10606165.0 146.092911 334085.34375 158.190125 7505760.5 158.203796 209517.609375 163.107422 3362616.75 170.19075 220643.421875 174.602356 152017.03125 192.532013 165015.875 194.846512 165787.171875 196.205658 257920.484375 214.180328 283750.5625 224.237091 277167.21875 239.247421 1259566.375 240.231735 2749412.75 248.164536 191068.734375 257.257904 943921.375 258.220276 114085.34375 258.242218 3666767.5 267.240479 187326.0625 268.226776 2971185.5 285.253082 14210473.0 286.237427 1389465.0 303.151245 272877.0 303.191772 1120488.0 303.206085 875131.4375 303.26358 150975248.0 303.321045 836791.9375 303.335754 1152388.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346252 PEPMASS=325.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-3-4-5-6-7-8-9-13(2)18-12-14(19)10-11-15(17)16(20)21/h13-15,18-19H,3-12,17H2,1-2H3,(H,20,21)/t13?,14?,15-/m0/s1 INCHIAUX=AIMDNRMTJHODAN-NRXISQOPSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346252 SCANS=3225 54.051868 1662.199951 54.592869 1743.160645 56.2598 2139.033691 58.06583 5515.75293 59.963459 1922.067383 69.414139 2042.296387 71.98262 9000.914062 72.37999 2106.524658 85.018806 6975.266602 86.015167 8784.070312 90.05574 3164.984619 90.977028 24986.666016 92.547707 4751.69043 92.553818 9225.976562 110.06385 3960.549072 110.071503 114196.1875 128.143356 31417.474609 150.040604 4678.400391 150.052383 78135.945312 152.069244 2617.645264 152.08165 78625.132812 156.076553 97659.125 156.086838 1646.274414 158.963791 9703.113281 164.082153 12909.823242 166.07074 3312.684082 168.062851 23085.4375 171.034119 2294.766602 178.356293 2634.60083 180.076584 36259.210938 184.205719 63582.894531 185.088959 2833.794678 188.150787 1782.4729 188.164185 97430.78125 192.076889 2500.468262 198.087036 133024.28125 207.95694 10038.12793 210.086807 44602.660156 220.992981 4449.318848 221.989334 6673.888672 252.32196 2234.151367 279.239655 8098.546875 282.182098 12910.291016 289.224731 6809.481445 290.208313 3797.338379 307.234894 309096.65625 308.219604 10004.545898 325.249237 461580.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016346253 PEPMASS=303.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-3-4-5-6-7-8-9-13(2)18-15(16(20)21)11-10-14(19)12-17/h13-15,18-19H,3-12,17H2,1-2H3,(H,20,21)/t13?,14?,15-/m0/s1 INCHIAUX=QMXZNPNIGVNCFP-NRXISQOPSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346253 SCANS=3226 54.163891 113087.445312 55.055092 779208.75 56.050362 854088.9375 57.068531 122766.125 57.070801 1207934.375 70.06572 141632.15625 71.086212 1153639.0 74.024384 1565776.375 74.439651 154965.09375 75.814743 341663.59375 82.065689 14636744.0 82.072853 192523.40625 83.049767 192037.203125 84.081383 3813307.75 85.070427 124646.953125 85.101669 1619140.0 92.548264 290331.4375 92.553589 430682.09375 99.092056 1456516.125 100.076042 15369780.0 101.059937 501357.71875 102.091797 208329.0 116.070763 255284.78125 117.102814 183355.703125 127.08651 1017263.75 128.070572 65417872.0 128.09024 489956.59375 145.097 7096681.0 146.069046 224800.84375 146.080994 10606165.0 146.092911 334085.34375 158.190125 7505760.5 158.203796 209517.609375 163.107422 3362616.75 170.19075 220643.421875 174.602356 152017.03125 192.532013 165015.875 194.846512 165787.171875 196.205658 257920.484375 214.180328 283750.5625 224.237091 277167.21875 239.247421 1259566.375 240.231735 2749412.75 248.164536 191068.734375 257.257904 943921.375 258.220276 114085.34375 258.242218 3666767.5 267.240479 187326.0625 268.226776 2971185.5 285.253082 14210473.0 286.237427 1389465.0 303.151245 272877.0 303.191772 1120488.0 303.206085 875131.4375 303.26358 150975248.0 303.321045 836791.9375 303.335754 1152388.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346254 PEPMASS=325.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-3-4-5-6-7-8-9-13(2)18-15(16(20)21)11-10-14(19)12-17/h13-15,18-19H,3-12,17H2,1-2H3,(H,20,21)/t13?,14?,15-/m0/s1 INCHIAUX=QMXZNPNIGVNCFP-NRXISQOPSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346254 SCANS=3227 54.051868 1662.199951 54.592869 1743.160645 56.2598 2139.033691 58.06583 5515.75293 59.963459 1922.067383 69.414139 2042.296387 71.98262 9000.914062 72.37999 2106.524658 85.018806 6975.266602 86.015167 8784.070312 90.05574 3164.984619 90.977028 24986.666016 92.547707 4751.69043 92.553818 9225.976562 110.06385 3960.549072 110.071503 114196.1875 128.143356 31417.474609 150.040604 4678.400391 150.052383 78135.945312 152.069244 2617.645264 152.08165 78625.132812 156.076553 97659.125 156.086838 1646.274414 158.963791 9703.113281 164.082153 12909.823242 166.07074 3312.684082 168.062851 23085.4375 171.034119 2294.766602 178.356293 2634.60083 180.076584 36259.210938 184.205719 63582.894531 185.088959 2833.794678 188.150787 1782.4729 188.164185 97430.78125 192.076889 2500.468262 198.087036 133024.28125 207.95694 10038.12793 210.086807 44602.660156 220.992981 4449.318848 221.989334 6673.888672 252.32196 2234.151367 279.239655 8098.546875 282.182098 12910.291016 289.224731 6809.481445 290.208313 3797.338379 307.234894 309096.65625 308.219604 10004.545898 325.249237 461580.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016346255 PEPMASS=285.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCCNC(C)=O INCHI=InChI=1S/C17H36N2O/c1-4-5-6-7-8-10-13-16(2)18-14-11-9-12-15-19-17(3)20/h16,18H,4-15H2,1-3H3,(H,19,20) INCHIAUX=LWRILZMKZRVBJF-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346255 SCANS=3228 51.842171 395769.75 57.070801 2178823.75 60.045269 1424395.75 68.026329 522947.0 69.070549 2226345.75 69.127998 421573.125 71.086128 2957965.25 71.321037 1155596.0 71.324387 621484.9375 72.045059 10115219.0 77.518829 541686.75 84.053238 541884.5625 85.101891 3052255.75 86.096947 55891104.0 86.101311 802792.6875 92.550789 975864.625 99.792343 521645.1875 103.12326 1604623.375 106.545967 520886.5625 128.106964 126383952.0 145.133347 108302192.0 147.904755 590648.875 158.189194 561502.75 226.252747 6113264.0 285.223083 3467937.75 285.28949 614926912.0 285.355682 3531584.75 285.411346 938587.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346256 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-4-5-6-7-8-9-10-12(2)16-14(15(18)19)11-20-13(3)17/h12,14,16H,4-11H2,1-3H3,(H,18,19)/t12?,14-/m0/s1 INCHIAUX=YEYCLHGCDPWGSS-PYMCNQPYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346256 SCANS=3229 50.852551 30778.974609 56.050289 47692.394531 57.06813 89702.125 57.070751 1192561.5 58.69334 34058.9375 60.0452 736877.8125 68.105141 34225.09375 68.144547 33792.722656 70.029518 142500.265625 71.086243 1193836.125 71.090187 46440.765625 84.044937 178916.84375 85.096581 76754.71875 85.101723 1369514.875 86.060051 41051.757812 86.096977 62766.667969 87.100563 40835.0 87.717369 33756.703125 88.03981 12048180.0 88.050949 65023.421875 92.55127 174778.90625 99.11734 55209.640625 102.048363 74366.242188 102.05526 1626341.0 102.128159 295816.875 106.050133 9502269.0 128.106934 42949.332031 129.110626 82105.757812 130.049805 3861170.75 130.112656 94372.34375 131.023499 59308.367188 131.033798 2210784.75 131.043808 104961.296875 146.136841 61496.609375 147.139832 68884.835938 148.060211 11704430.0 158.189819 117229.875 228.195435 4908589.0 242.211136 441859.53125 246.20549 338762.84375 288.149384 156436.390625 288.16217 54971.144531 288.216248 18664720.0 288.29837 1737348.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346257 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-4-5-6-7-8-9-10-12(2)16-14(15(18)19)11-20-13(3)17/h12,14,16H,4-11H2,1-3H3,(H,18,19)/t12?,14-/m0/s1 INCHIAUX=YEYCLHGCDPWGSS-PYMCNQPYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346257 SCANS=3230 52.293789 15562.613281 55.744289 15434.582031 57.070759 290189.875 60.045269 157355.265625 66.660393 19651.837891 71.08255 26522.626953 71.086273 277380.75 73.567139 17031.439453 74.684723 15518.681641 75.864059 15864.786133 84.044777 46813.796875 85.101646 392780.8125 86.326393 19975.792969 88.039833 2679268.25 92.552177 117935.242188 99.117233 19664.355469 102.055313 384298.34375 106.050163 2140735.25 130.049805 983513.375 130.389297 21392.126953 131.033783 485134.0 148.060257 3141578.5 158.190186 28677.802734 172.599197 22497.839844 182.190414 21450.023438 200.200348 20872.384766 217.957184 19782.013672 228.195465 1352998.75 242.211182 112460.617188 246.205673 81805.96875 246.671585 19670.089844 283.072113 19674.689453 288.216339 5598053.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346258 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCC(O)c1ccccc1 INCHI=InChI=1S/C18H31NO/c1-3-4-5-6-7-9-12-16(2)19-15-18(20)17-13-10-8-11-14-17/h8,10-11,13-14,16,18-20H,3-7,9,12,15H2,1-2H3 INCHIAUX=BRKNSTVJDCCMRJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346258 SCANS=3231 52.428711 56627.796875 57.070751 761597.1875 65.058144 66953.34375 70.164467 66704.773438 71.08622 502573.84375 71.364693 59194.132812 85.101707 770928.125 91.054749 168157.375 92.548073 132715.09375 92.553932 143695.578125 93.070099 178994.9375 97.492302 71660.25 103.054573 670802.8125 105.069862 153114.6875 120.063217 234773.28125 120.080887 47714440.0 120.099068 357240.90625 121.065163 99978.367188 127.961166 65714.382812 131.585999 73427.007812 138.090927 74451.023438 143.676636 69397.0 148.112091 1288461.375 149.031235 70995.054688 150.061584 74244.867188 156.175201 84514.289062 157.181412 92818.71875 163.817825 79854.03125 174.338226 74429.492188 188.581436 67915.085938 260.179993 269566.0 260.236877 40029688.0 260.281311 158595.828125 260.294006 300679.75 278.247345 27785112.0 278.309387 152707.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016346259 PEPMASS=282.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C12H28NO4P/c1-3-4-5-6-7-8-9-12(2)13-10-11-17-18(14,15)16/h12-13H,3-11H2,1-2H3,(H2,14,15,16) INCHIAUX=NZOWMILWTOVJAC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346259 SCANS=3232 53.870869 83448.039062 57.07061 860067.625 61.332748 103490.242188 70.066307 87452.578125 71.086189 931029.0625 74.694633 85818.34375 75.945427 89892.148438 77.728706 88455.601562 81.071388 117344.78125 85.101768 1411646.625 87.185226 109097.34375 92.550713 132319.53125 106.203568 99125.414062 129.8535 112998.53125 142.026382 1664877.75 184.171463 1030789.375 184.179398 680004.1875 184.205795 135832336.0 184.240219 716163.0625 184.287292 115935.664062 282.117828 306104.0625 282.182404 37186252.0 282.247162 228942.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016346260 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-11(2)14-12(13(15)16)10-20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11?,12-/m0/s1 INCHIAUX=PQDMTJMXSJZPDF-KIYNQFGBSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346260 SCANS=3233 52.539478 2540.280029 56.749359 2544.07959 57.0481 6546.916992 57.068138 4477.763672 57.070721 58067.238281 64.555946 3424.143555 70.029373 19521.214844 70.065758 8810.371094 71.086189 65405.074219 71.089722 5789.958496 71.434334 3424.705078 71.982826 7499.612305 85.096619 5043.79248 85.101723 99059.21875 85.106773 5937.114258 86.010696 2883.452393 86.015327 15459.03125 88.028816 7245.839844 88.039818 1135427.0 88.050926 7273.596191 89.214287 3611.509766 90.977074 19620.519531 91.012016 3112.355225 92.55172 12573.010742 99.117592 4856.243164 123.487091 4040.202637 124.937553 19753.146484 136.119583 2746.460449 140.010834 8036.9375 142.948151 15342.458984 144.502411 3021.0625 158.964233 6194.603516 182.190033 20976.460938 186.015686 66861.75 186.030518 5446.81543 201.171585 3931.557861 207.95668 12291.476562 221.989883 5710.891113 224.577118 3081.270264 228.149033 19161.238281 228.195496 2874272.0 228.243332 18450.71875 280.167389 7851.615234 326.172302 461950.0625 326.253052 4709.631348 326.348694 4200.788574 END IONS BEGIN IONS TITLE=CCMSLIB00016346261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-11(2)14-12(13(15)16)10-20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11?,12-/m0/s1 INCHIAUX=PQDMTJMXSJZPDF-KIYNQFGBSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346261 SCANS=3234 57.048191 11725.880859 57.068581 3835.453125 57.070728 127722.023438 57.07357 4691.958008 57.353802 4589.688965 70.029419 44845.789062 70.065941 18951.015625 71.08622 148026.9375 71.369759 3691.432617 85.101753 204920.375 86.82193 4122.404785 88.039833 2476460.0 88.050888 15131.844727 92.549156 9173.354492 92.554771 8443.572266 99.117027 6706.586914 124.937424 12647.462891 129.3965 4714.904297 140.010635 19918.544922 142.947891 13654.201172 182.190155 72728.703125 186.016022 126624.875 186.032623 7377.427734 210.184875 11722.989258 228.13588 13931.451172 228.148499 36874.753906 228.195541 5426815.0 228.232056 23349.744141 228.242966 35024.609375 267.353943 4910.180664 268.309509 4577.249023 280.166382 20379.333984 285.092834 16620.503906 321.657043 5452.676758 326.17215 824172.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346262 PEPMASS=348.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-11(2)14-12(13(15)16)10-20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11?,12-/m0/s1 INCHIAUX=PQDMTJMXSJZPDF-KIYNQFGBSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346262 SCANS=3235 50.768909 1911.67334 58.43932 2048.205322 62.543831 2400.920898 69.755463 2059.55542 71.086014 3012.416748 73.744507 1951.286499 83.96241 2414.621582 88.039948 16161.040039 90.977043 3935.864502 92.550323 5959.878906 92.555351 3155.384277 94.419273 2274.813721 116.912567 2118.466064 120.966187 397907.28125 138.976608 9652.036133 148.72226 2368.540771 152.598297 2149.716797 161.992691 3611.203369 184.206024 8255.017578 194.186981 6583.583008 206.187546 55296.078125 206.206909 3674.04126 222.182861 8736.925781 224.198395 50680.816406 228.195786 18361.578125 250.177292 782818.5625 268.18689 3642.749512 285.092651 8723.323242 286.23764 2491.528809 291.203156 2989.763184 348.121033 2941.36084 348.155182 44869.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016346263 PEPMASS=348.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-11(2)14-12(13(15)16)10-20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11?,12-/m0/s1 INCHIAUX=PQDMTJMXSJZPDF-KIYNQFGBSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346263 SCANS=3236 52.438229 3716.289062 54.457249 4043.618896 55.313358 3729.527344 56.456959 4090.363281 57.070679 4980.600586 71.085991 6632.702637 71.982529 11097.737305 74.415741 4444.719727 75.314377 3532.794922 85.101593 8737.554688 86.015343 25512.179688 88.039886 48172.441406 90.977409 32071.445312 92.550209 15011.776367 106.161613 5397.685547 110.021347 6661.905762 115.947792 3907.867432 120.966209 1371608.0 138.976593 31917.228516 158.963837 13956.205078 161.992813 10502.829102 184.205765 48396.199219 194.187988 22931.445312 206.187698 187421.234375 206.207275 9865.75293 207.957062 15612.024414 212.103455 14095.882812 221.989395 6662.318848 222.181473 22075.255859 224.198151 181033.28125 228.195587 70983.039062 247.213181 4932.654785 250.108856 7594.256836 250.124634 17336.488281 250.177338 2762714.75 268.188049 14373.881836 270.726349 4461.369141 285.28952 28527.082031 291.204132 10588.083984 302.147705 6738.296387 307.271271 7362.143066 309.191467 64298.957031 319.195312 7414.254395 348.154785 146749.921875 348.216705 22907.845703 END IONS BEGIN IONS TITLE=CCMSLIB00016346264 PEPMASS=340.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H30NO6P/c1-4-5-6-7-8-9-10-11(2)15-13(14(16)17)12(3)21-22(18,19)20/h11-13,15H,4-10H2,1-3H3,(H,16,17)(H2,18,19,20)/t11?,12-,13+/m1/s1 INCHIAUX=OJGRHXIDNDURQU-HDYSRYHKSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346264 SCANS=3237 50.3186 3901.783447 54.065411 4232.862793 56.04631 6419.87793 56.050331 498950.03125 56.052631 5318.327637 56.053711 4740.124512 57.034328 13864.171875 57.068298 7162.943848 57.070709 145811.828125 58.065948 14863.253906 60.551731 30707.753906 64.718307 4191.898438 65.46489 4104.590332 69.070518 5378.900879 70.378273 3907.882568 70.523193 4538.722168 71.082741 4687.71875 71.08622 177674.6875 71.090187 9619.462891 71.110123 4046.922607 74.024208 5987.514648 74.060722 13585.049805 74.893303 3973.312012 83.085991 5975.881836 84.041283 4809.692383 84.044968 167705.21875 84.048912 4699.671875 84.081322 10507.798828 85.028679 7184.733398 85.101723 267574.40625 86.096764 7815.771973 86.909859 4565.726562 87.713791 4891.513672 92.551003 7648.027832 98.096909 9825.574219 99.117126 7111.103027 102.041344 24326.472656 102.055298 3700189.25 102.066406 20739.162109 102.069344 27683.898438 102.073311 12097.299805 109.390823 4884.441406 112.075684 6633.321289 124.867897 4848.242676 126.127327 8900.313477 130.08638 32930.320312 196.205795 423279.53125 196.22493 7654.678223 198.221008 13237.267578 200.031403 58654.335938 224.200607 191143.484375 237.231201 5435.106445 242.088913 7611.315918 242.09761 6988.883789 242.11644 10001.923828 242.129639 20495.488281 242.144562 28032.765625 242.159836 102820.414062 242.169922 85277.257812 242.211044 13854794.0 242.251953 58492.546875 242.262802 104584.875 242.277328 37368.4375 242.307098 8637.482422 242.318085 10017.475586 294.181274 25861.882812 315.298798 9959.442383 331.277832 6969.45459 340.187836 943937.625 340.362091 8378.107422 END IONS BEGIN IONS TITLE=CCMSLIB00016346265 PEPMASS=362.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H30NO6P/c1-4-5-6-7-8-9-10-11(2)15-13(14(16)17)12(3)21-22(18,19)20/h11-13,15H,4-10H2,1-3H3,(H,16,17)(H2,18,19,20)/t11?,12-,13+/m1/s1 INCHIAUX=OJGRHXIDNDURQU-HDYSRYHKSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346265 SCANS=3238 50.56609 31265.849609 52.101952 32835.464844 53.483871 27509.806641 56.050011 117679.804688 57.070671 41989.175781 66.046989 79550.421875 71.086273 54491.4375 76.518692 35628.152344 85.101334 72401.25 90.825127 33106.113281 90.977089 65595.421875 92.551933 183741.15625 102.055229 652535.375 120.966133 1994865.125 120.972733 31432.166016 120.975143 38459.121094 124.036308 43476.292969 132.002777 114184.460938 133.00676 42641.699219 164.822723 42169.59375 165.573441 39550.785156 172.268463 38071.421875 192.024582 204720.5625 193.027283 160327.28125 196.206345 70887.8125 198.221603 186452.296875 208.203293 669396.0 220.203125 1279910.375 224.200256 90538.546875 236.198608 384794.75 238.213638 6573222.0 242.210846 2333934.0 264.134094 241937.09375 264.147644 190647.1875 264.192841 36734672.0 264.251343 223842.09375 264.302856 48633.003906 282.204285 109493.367188 305.219177 85070.734375 316.16452 56451.242188 338.522217 42733.535156 357.370453 42184.855469 362.169342 2823679.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346266 PEPMASS=362.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H30NO6P/c1-4-5-6-7-8-9-10-11(2)15-13(14(16)17)12(3)21-22(18,19)20/h11-13,15H,4-10H2,1-3H3,(H,16,17)(H2,18,19,20)/t11?,12-,13+/m1/s1 INCHIAUX=OJGRHXIDNDURQU-HDYSRYHKSA-N PUBMED=2-Decanone_Amine_batch3_P3_E3.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346266 SCANS=3239 51.015591 4130.937988 51.266548 4874.334961 56.05022 4190.908203 57.070889 25769.953125 58.408489 3650.896973 67.919296 4326.865234 70.766823 5136.278809 71.086304 33260.125 72.089546 9883.691406 74.02433 164994.4375 75.027573 17651.945312 77.141541 4818.021484 79.055206 4308.686035 85.101723 50805.003906 86.104881 16033.630859 91.05455 26685.953125 95.049294 15828.645508 101.129631 4853.094238 102.048462 8683.870117 102.055313 245528.109375 103.058807 60092.535156 106.065422 10083.319336 114.08448 4860.772949 114.09169 36943.847656 115.075333 5080.970215 116.070686 5015.118164 119.049263 62419.046875 120.044472 470422.71875 120.051537 6389.527344 120.057159 7028.102539 120.080833 10294.507812 120.549141 4922.107422 131.048782 5800.392578 132.08078 8375.166992 132.101868 239817.03125 133.083939 7533.039551 134.059875 65478.828125 135.063126 35019.246094 136.052017 7696.782227 137.059189 11700.899414 138.858795 5511.858398 146.060226 9260.587891 147.063766 5773.300781 148.075516 1469700.75 149.079086 1019395.0625 151.075195 3184902.25 151.100067 24430.121094 151.10733 7587.757324 158.05986 30281.888672 158.190323 53991.148438 159.063263 26873.0625 159.193497 59097.296875 160.040787 14513.982422 160.075577 134875.78125 161.042236 6119.784668 161.078964 142635.015625 162.054703 764192.375 163.058243 555115.8125 163.068848 6604.864258 163.072983 7736.288574 168.101685 747561.875 175.086029 39865.441406 176.090363 28430.697266 182.007172 4860.379883 186.054764 63691.226562 187.058594 64142.78125 195.076477 46065.523438 204.065308 2011674.25 204.104202 10584.150391 205.028381 12123.677734 205.06871 2178508.5 205.108368 16620.501953 209.061981 4870.035156 214.179749 362111.6875 215.183365 484879.5 215.19957 6423.741699 215.20546 8922.365234 221.091736 33973.539062 222.094849 39116.613281 276.173004 4892.352051 316.245697 61475.316406 333.088104 4840.433105 345.224457 33292.460938 362.251068 1436474.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346267 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCC(C)=O)ccc1O INCHI=InChI=1S/C12H17NO3/c1-9(14)8-13-6-5-10-3-4-11(15)12(7-10)16-2/h3-4,7,13,15H,5-6,8H2,1-2H3 INCHIAUX=ACBHOGQKABYGDC-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346267 SCANS=3240 54.500172 23545.039062 55.645599 28077.724609 62.742142 25754.804688 63.0242 26573.271484 65.039497 55757.382812 67.924011 24536.402344 73.234894 29758.65625 74.164337 27514.794922 77.900864 25087.576172 79.054657 35797.414062 86.060654 74799.5 91.054703 1807162.5 92.553253 42591.101562 95.049652 846267.1875 105.070267 39760.324219 119.049301 3736433.5 123.080437 327858.4375 136.051712 506845.125 137.059647 451511.21875 148.075867 324219.125 149.0793 927327.9375 151.021759 69551.03125 151.035187 78539.382812 151.042664 157232.140625 151.04982 471808.375 151.055252 256145.578125 151.075256 68268520.0 151.095428 421639.6875 151.100616 455286.375 151.108185 180181.4375 151.11438 71773.898438 151.122528 98065.25 151.135468 38010.039062 206.117447 286405.21875 206.154022 64562.148438 224.127914 4338197.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346268 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)C=O)ccc1O INCHI=InChI=1S/C12H17NO3/c1-9(8-14)13-6-5-10-3-4-11(15)12(7-10)16-2/h3-4,7-9,13,15H,5-6H2,1-2H3 INCHIAUX=GMSJUCJGQFNSNS-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346268 SCANS=3241 54.500172 23545.039062 55.645599 28077.724609 62.742142 25754.804688 63.0242 26573.271484 65.039497 55757.382812 67.924011 24536.402344 73.234894 29758.65625 74.164337 27514.794922 77.900864 25087.576172 79.054657 35797.414062 86.060654 74799.5 91.054703 1807162.5 92.553253 42591.101562 95.049652 846267.1875 105.070267 39760.324219 119.049301 3736433.5 123.080437 327858.4375 136.051712 506845.125 137.059647 451511.21875 148.075867 324219.125 149.0793 927327.9375 151.021759 69551.03125 151.035187 78539.382812 151.042664 157232.140625 151.04982 471808.375 151.055252 256145.578125 151.075256 68268520.0 151.095428 421639.6875 151.100616 455286.375 151.108185 180181.4375 151.11438 71773.898438 151.122528 98065.25 151.135468 38010.039062 206.117447 286405.21875 206.154022 64562.148438 224.127914 4338197.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346269 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)6-13-10-4-2-9(3-5-10)12(18)14-7-11(16)17/h2-5,13H,6-7H2,1H3,(H,14,18)(H,16,17) INCHIAUX=RHNHZVGWTBTAFP-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346269 SCANS=3242 57.04707 19763.919922 61.26297 16208.873047 76.031822 31862.152344 92.549751 79904.375 104.04969 22282.890625 105.057426 459027.0 119.073021 26653.115234 132.080521 60634.429688 133.052109 316147.28125 137.047119 276957.46875 148.075287 43339.703125 150.091736 35647.140625 158.060425 27970.455078 176.029373 93334.859375 176.038193 260617.84375 176.045761 155293.609375 176.070404 35456992.0 176.095734 224289.453125 176.102081 246260.609375 176.129074 33230.433594 251.102188 23467.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016346270 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(15)6-13-10-4-2-9(3-5-10)12(18)14-7-11(16)17/h2-5,13H,6-7H2,1H3,(H,14,18)(H,16,17) INCHIAUX=RHNHZVGWTBTAFP-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346270 SCANS=3243 62.760189 1646.553467 68.057518 1975.944824 75.567993 1731.804565 92.549217 4327.681152 92.554718 4168.920898 110.986603 2307.902832 117.988197 2093.978516 126.091263 2174.632812 128.107224 4575.35498 130.085739 2249.21167 176.070312 24566.591797 198.052414 37968.300781 237.195953 3484.39624 255.169846 6575.11377 255.206207 15816.511719 258.024567 2263.436768 273.084076 77809.398438 273.114838 3062.699951 273.180542 39453.996094 273.216675 52466.433594 273.259247 3878.434082 291.668213 2019.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016346271 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(7-15)14-10-4-2-9(3-5-10)12(18)13-6-11(16)17/h2-5,7-8,14H,6H2,1H3,(H,13,18)(H,16,17) INCHIAUX=MVJJRUUMIOIFQB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346271 SCANS=3244 57.04707 19763.919922 61.26297 16208.873047 76.031822 31862.152344 92.549751 79904.375 104.04969 22282.890625 105.057426 459027.0 119.073021 26653.115234 132.080521 60634.429688 133.052109 316147.28125 137.047119 276957.46875 148.075287 43339.703125 150.091736 35647.140625 158.060425 27970.455078 176.029373 93334.859375 176.038193 260617.84375 176.045761 155293.609375 176.070404 35456992.0 176.095734 224289.453125 176.102081 246260.609375 176.129074 33230.433594 251.102188 23467.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016346272 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H14N2O4/c1-8(7-15)14-10-4-2-9(3-5-10)12(18)13-6-11(16)17/h2-5,7-8,14H,6H2,1H3,(H,13,18)(H,16,17) INCHIAUX=MVJJRUUMIOIFQB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346272 SCANS=3245 62.760189 1646.553467 68.057518 1975.944824 75.567993 1731.804565 92.549217 4327.681152 92.554718 4168.920898 110.986603 2307.902832 117.988197 2093.978516 126.091263 2174.632812 128.107224 4575.35498 130.085739 2249.21167 176.070312 24566.591797 198.052414 37968.300781 237.195953 3484.39624 255.169846 6575.11377 255.206207 15816.511719 258.024567 2263.436768 273.084076 77809.398438 273.114838 3062.699951 273.180542 39453.996094 273.216675 52466.433594 273.259247 3878.434082 291.668213 2019.429932 END IONS BEGIN IONS TITLE=CCMSLIB00016346273 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(7-17)16-13(14(19)20)4-9-6-15-12-3-2-10(18)5-11(9)12/h2-3,5-8,13,15-16,18H,4H2,1H3,(H,19,20)/t8?,13-/m0/s1 INCHIAUX=CCXDOJDHOQPSQX-RLROJCQXSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346273 SCANS=3246 51.015949 2200.916748 51.431641 1983.289307 52.41769 1797.909424 55.268242 1683.897217 61.453251 1898.939209 63.606529 2137.745117 84.044762 7269.154785 92.552528 4158.418457 104.992882 3033.821289 105.59417 2173.288818 107.889343 2163.95874 128.107178 2808.770508 130.049835 19454.59375 132.08107 4729.663574 134.059982 35633.433594 144.13829 6651.17334 145.480377 2641.213135 146.060074 7121.086426 146.096466 4915.179199 148.063385 2567.761719 148.075531 139010.859375 148.087662 4030.64624 158.059631 16159.009766 159.067596 7205.905762 160.039108 7153.865723 160.065002 2501.248535 160.075455 106106.453125 160.088989 3698.468018 161.070862 3489.91333 162.054718 475883.1875 171.148788 2322.108643 172.075531 6872.961426 174.078598 9342.390625 176.070007 3989.88623 183.06749 3332.730469 186.05484 43307.929688 186.091095 15692.59375 188.069962 4746.39502 198.091202 9768.738281 202.142273 3591.80835 204.065308 1316971.25 204.104477 7181.407227 213.101852 48498.6875 215.117981 3215.223145 231.112473 87829.835938 259.107391 103990.773438 259.135284 4730.541992 259.164093 5798.541992 260.090149 4335.445801 277.117615 57364.394531 277.14151 2733.738281 277.169464 3755.767822 277.211853 7557.85791 END IONS BEGIN IONS TITLE=CCMSLIB00016346274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(7-17)16-13(14(19)20)4-9-6-15-12-3-2-10(18)5-11(9)12/h2-3,5-8,13,15-16,18H,4H2,1H3,(H,19,20)/t8?,13-/m0/s1 INCHIAUX=CCXDOJDHOQPSQX-RLROJCQXSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346274 SCANS=3247 58.266682 1741.506104 58.33493 1736.973755 60.754162 1829.038818 66.506401 1884.689209 69.288742 1833.061401 71.982819 3036.416992 84.08094 3305.753662 85.111473 2518.235107 86.015213 8121.967773 88.076157 3357.157715 90.97702 4949.70459 104.992767 5393.913574 108.042213 2789.032471 110.071388 8806.212891 112.131577 2360.737793 125.07579 2028.002319 129.102158 7274.937988 139.086761 2518.780273 140.867767 2211.388916 152.031662 69601.242188 152.081116 13682.188477 155.154449 3196.921631 164.081985 3884.772461 164.106583 6353.206055 170.09166 15666.121094 172.979828 4924.218262 180.076767 7565.986816 185.164948 2976.247314 196.096451 2812.842529 198.052444 49244.738281 208.073578 4798.956543 212.102341 24898.179688 221.972076 3589.65625 224.102615 11742.564453 226.047348 60640.519531 236.04892 2273.205078 237.099747 8692.613281 255.109497 2365.211426 299.099762 329479.9375 299.165314 17496.039062 299.200073 12319.248047 299.226959 2939.384521 299.348114 2894.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016346275 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(17)6-15-13(14(19)20)4-9-7-16-12-3-2-10(18)5-11(9)12/h2-3,5,7,13,15-16,18H,4,6H2,1H3,(H,19,20)/t13-/m0/s1 INCHIAUX=HCLSWSBDKQDBSN-ZDUSSCGKSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346275 SCANS=3248 51.015949 2200.916748 51.431641 1983.289307 52.41769 1797.909424 55.268242 1683.897217 61.453251 1898.939209 63.606529 2137.745117 84.044762 7269.154785 92.552528 4158.418457 104.992882 3033.821289 105.59417 2173.288818 107.889343 2163.95874 128.107178 2808.770508 130.049835 19454.59375 132.08107 4729.663574 134.059982 35633.433594 144.13829 6651.17334 145.480377 2641.213135 146.060074 7121.086426 146.096466 4915.179199 148.063385 2567.761719 148.075531 139010.859375 148.087662 4030.64624 158.059631 16159.009766 159.067596 7205.905762 160.039108 7153.865723 160.065002 2501.248535 160.075455 106106.453125 160.088989 3698.468018 161.070862 3489.91333 162.054718 475883.1875 171.148788 2322.108643 172.075531 6872.961426 174.078598 9342.390625 176.070007 3989.88623 183.06749 3332.730469 186.05484 43307.929688 186.091095 15692.59375 188.069962 4746.39502 198.091202 9768.738281 202.142273 3591.80835 204.065308 1316971.25 204.104477 7181.407227 213.101852 48498.6875 215.117981 3215.223145 231.112473 87829.835938 259.107391 103990.773438 259.135284 4730.541992 259.164093 5798.541992 260.090149 4335.445801 277.117615 57364.394531 277.14151 2733.738281 277.169464 3755.767822 277.211853 7557.85791 END IONS BEGIN IONS TITLE=CCMSLIB00016346276 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(17)6-15-13(14(19)20)4-9-7-16-12-3-2-10(18)5-11(9)12/h2-3,5,7,13,15-16,18H,4,6H2,1H3,(H,19,20)/t13-/m0/s1 INCHIAUX=HCLSWSBDKQDBSN-ZDUSSCGKSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346276 SCANS=3249 58.266682 1741.506104 58.33493 1736.973755 60.754162 1829.038818 66.506401 1884.689209 69.288742 1833.061401 71.982819 3036.416992 84.08094 3305.753662 85.111473 2518.235107 86.015213 8121.967773 88.076157 3357.157715 90.97702 4949.70459 104.992767 5393.913574 108.042213 2789.032471 110.071388 8806.212891 112.131577 2360.737793 125.07579 2028.002319 129.102158 7274.937988 139.086761 2518.780273 140.867767 2211.388916 152.031662 69601.242188 152.081116 13682.188477 155.154449 3196.921631 164.081985 3884.772461 164.106583 6353.206055 170.09166 15666.121094 172.979828 4924.218262 180.076767 7565.986816 185.164948 2976.247314 196.096451 2812.842529 198.052444 49244.738281 208.073578 4798.956543 212.102341 24898.179688 221.972076 3589.65625 224.102615 11742.564453 226.047348 60640.519531 236.04892 2273.205078 237.099747 8692.613281 255.109497 2365.211426 299.099762 329479.9375 299.165314 17496.039062 299.200073 12319.248047 299.226959 2939.384521 299.348114 2894.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016346277 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-8(11)7-10-6-4-2-3-5-9(12)13/h10H,2-7H2,1H3,(H,12,13) INCHIAUX=RITMQMBHTSFOKL-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346277 SCANS=3250 54.003349 7849.119141 55.01899 13074.705078 55.05526 18286.455078 56.050301 36625.039062 57.917568 7264.975586 67.055069 17650.152344 69.066757 20002.107422 69.07061 566902.4375 69.074478 8751.569336 73.065483 96385.976562 74.060738 712210.5625 74.064217 11247.693359 79.054832 139541.3125 81.070717 10617.400391 84.044937 35698.664062 86.06076 50442.597656 92.548538 9940.174805 92.553558 22407.439453 95.073288 10622.549805 96.081207 14498.90332 97.06044 6974.385742 97.065208 273894.21875 102.055672 13450.075195 108.08078 10702.791016 110.096626 163579.90625 114.091812 19496.705078 115.075523 167376.46875 118.296501 10062.71875 124.076134 53967.558594 124.112007 72460.367188 126.091614 16312.80957 128.106918 18898.597656 134.096344 84030.9375 137.830215 8737.487305 140.107071 16905.810547 142.122299 59703.089844 152.106842 1516520.875 170.086884 49453.660156 170.11734 7562960.5 172.198822 8806.567383 188.092941 39964.691406 188.12793 6252506.5 188.183655 28036.800781 202.465027 10631.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016346278 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-8(7-11)10-6-4-2-3-5-9(12)13/h7-8,10H,2-6H2,1H3,(H,12,13) INCHIAUX=MHVCOWINSCADNS-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346278 SCANS=3251 54.003349 7849.119141 55.01899 13074.705078 55.05526 18286.455078 56.050301 36625.039062 57.917568 7264.975586 67.055069 17650.152344 69.066757 20002.107422 69.07061 566902.4375 69.074478 8751.569336 73.065483 96385.976562 74.060738 712210.5625 74.064217 11247.693359 79.054832 139541.3125 81.070717 10617.400391 84.044937 35698.664062 86.06076 50442.597656 92.548538 9940.174805 92.553558 22407.439453 95.073288 10622.549805 96.081207 14498.90332 97.06044 6974.385742 97.065208 273894.21875 102.055672 13450.075195 108.08078 10702.791016 110.096626 163579.90625 114.091812 19496.705078 115.075523 167376.46875 118.296501 10062.71875 124.076134 53967.558594 124.112007 72460.367188 126.091614 16312.80957 128.106918 18898.597656 134.096344 84030.9375 137.830215 8737.487305 140.107071 16905.810547 142.122299 59703.089844 152.106842 1516520.875 170.086884 49453.660156 170.11734 7562960.5 172.198822 8806.567383 188.092941 39964.691406 188.12793 6252506.5 188.183655 28036.800781 202.465027 10631.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016346279 PEPMASS=245.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-8(14)7-12-6-4-3-5-10(11(16)17)13-9(2)15/h10,12H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1 INCHIAUX=FOWLZEDZKXCRRP-JTQLQIEISA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346279 SCANS=3252 59.00359 1865.035889 60.045212 4390.710449 61.286701 2299.061768 74.060661 8948.885742 84.081337 186609.5 85.065308 10626.132812 86.097107 3297.385986 88.07618 6685.449707 92.551147 9091.047852 96.081032 2573.859619 102.091583 4391.64502 108.050293 2437.198242 110.09668 3591.34375 112.075706 5529.204102 112.112518 11717.675781 114.091797 3524.76001 114.127983 3471.729492 122.096413 2879.575439 126.091408 54336.722656 128.07074 5140.602051 128.087708 6062.763184 128.107254 2760.215332 129.101959 2536.461914 130.086227 231730.3125 137.106827 2882.683105 139.122818 67456.375 140.106842 414066.71875 142.122864 7215.136719 144.138046 5193.640137 148.075394 2737.659424 154.08606 5940.15918 156.082748 10349.941406 156.138199 2490.93335 157.13353 6856.023926 158.117554 13048.248047 167.118118 6388.20166 168.101685 16606.759766 170.190613 5151.748047 172.096481 42024.003906 174.092896 6643.800781 176.108215 4255.222168 176.991425 6221.271973 182.117584 10237.862305 182.190598 5677.195312 185.128281 291212.625 185.145218 6264.961426 186.112854 5456.419922 199.14418 8754.298828 201.159012 5182.749023 203.138824 249724.5625 209.128311 29987.601562 209.145905 2670.741699 211.202423 2399.900146 225.130463 3236.065918 227.137665 34010.386719 227.174072 3787.138916 228.195496 9785.581055 245.095322 16704.601562 245.149185 1275124.5 245.188446 33183.117188 245.200745 3416.874023 245.221359 13127.625 245.259918 3448.421143 END IONS BEGIN IONS TITLE=CCMSLIB00016346280 PEPMASS=245.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)C=O)C(=O)O INCHI=InChI=1S/C11H20N2O4/c1-8(7-14)12-6-4-3-5-10(11(16)17)13-9(2)15/h7-8,10,12H,3-6H2,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1 INCHIAUX=PRAJECFLMBQEGQ-HTLJXXAVSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346280 SCANS=3253 59.00359 1865.035889 60.045212 4390.710449 61.286701 2299.061768 74.060661 8948.885742 84.081337 186609.5 85.065308 10626.132812 86.097107 3297.385986 88.07618 6685.449707 92.551147 9091.047852 96.081032 2573.859619 102.091583 4391.64502 108.050293 2437.198242 110.09668 3591.34375 112.075706 5529.204102 112.112518 11717.675781 114.091797 3524.76001 114.127983 3471.729492 122.096413 2879.575439 126.091408 54336.722656 128.07074 5140.602051 128.087708 6062.763184 128.107254 2760.215332 129.101959 2536.461914 130.086227 231730.3125 137.106827 2882.683105 139.122818 67456.375 140.106842 414066.71875 142.122864 7215.136719 144.138046 5193.640137 148.075394 2737.659424 154.08606 5940.15918 156.082748 10349.941406 156.138199 2490.93335 157.13353 6856.023926 158.117554 13048.248047 167.118118 6388.20166 168.101685 16606.759766 170.190613 5151.748047 172.096481 42024.003906 174.092896 6643.800781 176.108215 4255.222168 176.991425 6221.271973 182.117584 10237.862305 182.190598 5677.195312 185.128281 291212.625 185.145218 6264.961426 186.112854 5456.419922 199.14418 8754.298828 201.159012 5182.749023 203.138824 249724.5625 209.128311 29987.601562 209.145905 2670.741699 211.202423 2399.900146 225.130463 3236.065918 227.137665 34010.386719 227.174072 3787.138916 228.195496 9785.581055 245.095322 16704.601562 245.149185 1275124.5 245.188446 33183.117188 245.200745 3416.874023 245.221359 13127.625 245.259918 3448.421143 END IONS BEGIN IONS TITLE=CCMSLIB00016346281 PEPMASS=192.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(C)Cc1ccccc1 INCHI=InChI=1S/C12H17NO/c1-10(13-9-11(2)14)8-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3 INCHIAUX=NMJYEHFHWQLBKT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346281 SCANS=3254 51.02372 1982.935181 53.926868 1596.388672 56.025589 1896.073608 60.081421 2455.128662 67.405281 1843.310425 70.065849 45710.871094 73.466667 2174.015381 74.096977 10544.401367 75.027046 9115.623047 75.491364 2175.439453 77.022713 12506.106445 77.0392 4934.695312 79.054901 3689.520264 88.065063 5920.8125 88.076218 891937.4375 88.090691 3214.138184 88.112617 8426.899414 91.050087 2661.230225 91.054703 168630.453125 92.553146 2895.240723 94.912529 2024.648804 95.049347 2202.222656 103.054443 4708.532715 105.05555 10068.334961 105.070198 1631663.625 105.081596 7427.808594 105.085007 10609.966797 119.07666 2989.659424 119.085663 164558.421875 119.094467 3695.187744 133.100861 2374.29126 136.11171 4266.291992 140.311874 2400.36499 192.138123 85994.914062 192.17453 256395.484375 192.193024 3938.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346282 PEPMASS=192.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(C)Cc1ccccc1 INCHI=InChI=1S/C12H17NO/c1-10(13-11(2)9-14)8-12-6-4-3-5-7-12/h3-7,9-11,13H,8H2,1-2H3 INCHIAUX=OUIYWVXMXHSBCX-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346282 SCANS=3255 51.02372 1982.935181 53.926868 1596.388672 56.025589 1896.073608 60.081421 2455.128662 67.405281 1843.310425 70.065849 45710.871094 73.466667 2174.015381 74.096977 10544.401367 75.027046 9115.623047 75.491364 2175.439453 77.022713 12506.106445 77.0392 4934.695312 79.054901 3689.520264 88.065063 5920.8125 88.076218 891937.4375 88.090691 3214.138184 88.112617 8426.899414 91.050087 2661.230225 91.054703 168630.453125 92.553146 2895.240723 94.912529 2024.648804 95.049347 2202.222656 103.054443 4708.532715 105.05555 10068.334961 105.070198 1631663.625 105.081596 7427.808594 105.085007 10609.966797 119.07666 2989.659424 119.085663 164558.421875 119.094467 3695.187744 133.100861 2374.29126 136.11171 4266.291992 140.311874 2400.36499 192.138123 85994.914062 192.17453 256395.484375 192.193024 3938.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346283 PEPMASS=297.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-9(18)6-14-4-3-12(19)16-11(13(20)21)5-10-7-15-8-17(10)2/h7-8,11,14H,3-6H2,1-2H3,(H,16,19)(H,20,21)/t11-/m0/s1 INCHIAUX=BUWHZMIIOYDXHG-NSHDSACASA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346283 SCANS=3256 56.176708 2270.195801 58.065849 5672.083496 70.065666 2395.779785 86.060623 23134.191406 86.805962 2057.062988 89.482552 1904.553223 92.551826 12503.008789 96.068581 5438.514648 97.075996 3449.856934 100.076073 133233.0 109.076271 53361.105469 110.071503 35248.5625 114.091293 4021.068848 124.087082 20282.794922 126.102341 22088.431641 128.070526 4615.164551 134.039459 2045.446655 141.13858 2021.711792 143.811539 2389.474365 145.097107 2802.047852 146.080841 7933.279297 150.102661 8876.974609 153.065628 22158.371094 153.552521 2240.687256 156.041794 10110.4375 156.076355 8339.561523 160.096558 32144.101562 164.082367 13162.195312 166.098358 2604.962158 168.075989 4507.59668 168.112793 39408.597656 170.092133 97838.21875 180.11264 17945.248047 192.076828 4543.885742 194.092255 10847.091797 196.072357 4497.294922 204.383728 2196.043701 210.08699 46830.648438 212.102371 56005.417969 224.102615 56105.089844 235.154694 3135.439453 251.150131 6860.257812 253.165085 8634.277344 279.144501 9154.90918 297.085938 3102.196533 297.155212 395880.25 297.244629 3199.411377 END IONS BEGIN IONS TITLE=CCMSLIB00016346284 PEPMASS=297.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-9(18)6-14-4-3-12(19)16-11(13(20)21)5-10-7-15-8-17(10)2/h7-8,11,14H,3-6H2,1-2H3,(H,16,19)(H,20,21)/t11-/m0/s1 INCHIAUX=BUWHZMIIOYDXHG-NSHDSACASA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346284 SCANS=3257 50.114441 2194.384766 54.558319 2264.910889 57.058239 5088.056152 60.719181 2502.81665 65.990929 2311.391846 70.065964 13679.014648 72.081497 12861.557617 85.374107 2271.174805 86.060608 8296.650391 88.076279 4489.487305 88.75248 2243.143799 90.97715 165065.421875 91.980469 7243.875488 92.548737 5267.647461 92.55468 6029.331055 92.885033 2427.232422 92.981339 50907.488281 94.12841 2382.665527 95.060982 4928.633789 100.062523 8758.03125 100.076103 1184431.375 106.445129 2425.927979 109.076561 12700.742188 110.071548 286683.59375 110.079422 6334.285645 124.08696 24477.423828 124.937576 8448.928711 126.102699 4687.815918 138.066223 10925.908203 142.086304 7898.477539 142.948532 2793.653809 150.101898 2659.849854 153.065979 8526.116211 154.083893 14926.844727 156.076691 68827.0625 158.964005 87321.195312 159.967514 8884.905273 160.086411 5457.37793 160.096664 324252.09375 160.968216 76593.734375 164.081696 116665.03125 168.076569 50270.097656 168.113388 7353.150391 170.092148 29277.521484 178.123444 2705.404541 180.112442 3942.137695 182.092758 7240.589844 192.07663 40406.554688 194.093033 2963.485596 198.087021 3236.817871 210.070892 7050.115234 210.087067 481652.0 212.10289 20530.453125 224.102829 11698.84082 226.950958 10396.262695 228.022781 6714.804688 228.955551 34341.40625 229.025162 46477.175781 235.153625 2599.230957 251.149811 33877.195312 256.031586 20501.554688 279.146362 23488.111328 297.155457 602953.0 297.213898 61404.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016346285 PEPMASS=297.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-9(18)6-14-4-3-12(19)16-11(13(20)21)5-10-7-15-8-17(10)2/h7-8,11,14H,3-6H2,1-2H3,(H,16,19)(H,20,21)/t11-/m0/s1 INCHIAUX=BUWHZMIIOYDXHG-NSHDSACASA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346285 SCANS=3258 58.06588 3645.667236 76.135513 1785.824707 79.982727 1921.613647 86.060654 24809.669922 90.977257 15272.271484 92.551903 8683.021484 92.981293 5213.341309 95.060768 3773.527832 96.068787 3179.775146 100.076073 119038.492188 109.076317 51552.378906 109.216263 1991.49585 110.071587 24789.707031 114.090958 2909.609619 115.008408 2139.904785 121.886681 1819.651367 124.086823 17392.304688 126.102699 17056.255859 146.081329 5956.731445 150.102722 7880.635742 153.065338 17837.707031 154.084579 2771.279053 156.076935 5447.203613 158.964203 8637.301758 160.096771 32771.546875 160.968475 7614.500977 161.705612 2114.937744 164.082458 11686.775391 168.076691 3013.172607 168.112869 31692.841797 170.0923 84620.007812 180.112762 12733.508789 194.092056 9141.100586 196.07103 3298.783936 210.087036 40744.523438 212.102631 53776.210938 224.102585 44982.929688 229.03009 2977.191895 235.155289 5033.375488 251.150589 5218.898926 253.165817 10060.447266 279.143768 7010.914062 297.084564 4325.115723 297.155273 396318.15625 297.212738 15932.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016346286 PEPMASS=297.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-9(7-18)15-4-3-12(19)16-11(13(20)21)5-10-6-14-8-17(10)2/h6-9,11,15H,3-5H2,1-2H3,(H,16,19)(H,20,21)/t9?,11-/m0/s1 INCHIAUX=KKVMUVSAKFKKEQ-UMJHXOGRSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346286 SCANS=3259 56.176708 2270.195801 58.065849 5672.083496 70.065666 2395.779785 86.060623 23134.191406 86.805962 2057.062988 89.482552 1904.553223 92.551826 12503.008789 96.068581 5438.514648 97.075996 3449.856934 100.076073 133233.0 109.076271 53361.105469 110.071503 35248.5625 114.091293 4021.068848 124.087082 20282.794922 126.102341 22088.431641 128.070526 4615.164551 134.039459 2045.446655 141.13858 2021.711792 143.811539 2389.474365 145.097107 2802.047852 146.080841 7933.279297 150.102661 8876.974609 153.065628 22158.371094 153.552521 2240.687256 156.041794 10110.4375 156.076355 8339.561523 160.096558 32144.101562 164.082367 13162.195312 166.098358 2604.962158 168.075989 4507.59668 168.112793 39408.597656 170.092133 97838.21875 180.11264 17945.248047 192.076828 4543.885742 194.092255 10847.091797 196.072357 4497.294922 204.383728 2196.043701 210.08699 46830.648438 212.102371 56005.417969 224.102615 56105.089844 235.154694 3135.439453 251.150131 6860.257812 253.165085 8634.277344 279.144501 9154.90918 297.085938 3102.196533 297.155212 395880.25 297.244629 3199.411377 END IONS BEGIN IONS TITLE=CCMSLIB00016346287 PEPMASS=297.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-9(7-18)15-4-3-12(19)16-11(13(20)21)5-10-6-14-8-17(10)2/h6-9,11,15H,3-5H2,1-2H3,(H,16,19)(H,20,21)/t9?,11-/m0/s1 INCHIAUX=KKVMUVSAKFKKEQ-UMJHXOGRSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346287 SCANS=3260 50.114441 2194.384766 54.558319 2264.910889 57.058239 5088.056152 60.719181 2502.81665 65.990929 2311.391846 70.065964 13679.014648 72.081497 12861.557617 85.374107 2271.174805 86.060608 8296.650391 88.076279 4489.487305 88.75248 2243.143799 90.97715 165065.421875 91.980469 7243.875488 92.548737 5267.647461 92.55468 6029.331055 92.885033 2427.232422 92.981339 50907.488281 94.12841 2382.665527 95.060982 4928.633789 100.062523 8758.03125 100.076103 1184431.375 106.445129 2425.927979 109.076561 12700.742188 110.071548 286683.59375 110.079422 6334.285645 124.08696 24477.423828 124.937576 8448.928711 126.102699 4687.815918 138.066223 10925.908203 142.086304 7898.477539 142.948532 2793.653809 150.101898 2659.849854 153.065979 8526.116211 154.083893 14926.844727 156.076691 68827.0625 158.964005 87321.195312 159.967514 8884.905273 160.086411 5457.37793 160.096664 324252.09375 160.968216 76593.734375 164.081696 116665.03125 168.076569 50270.097656 168.113388 7353.150391 170.092148 29277.521484 178.123444 2705.404541 180.112442 3942.137695 182.092758 7240.589844 192.07663 40406.554688 194.093033 2963.485596 198.087021 3236.817871 210.070892 7050.115234 210.087067 481652.0 212.10289 20530.453125 224.102829 11698.84082 226.950958 10396.262695 228.022781 6714.804688 228.955551 34341.40625 229.025162 46477.175781 235.153625 2599.230957 251.149811 33877.195312 256.031586 20501.554688 279.146362 23488.111328 297.155457 602953.0 297.213898 61404.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016346288 PEPMASS=297.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H20N4O4/c1-9(7-18)15-4-3-12(19)16-11(13(20)21)5-10-6-14-8-17(10)2/h6-9,11,15H,3-5H2,1-2H3,(H,16,19)(H,20,21)/t9?,11-/m0/s1 INCHIAUX=KKVMUVSAKFKKEQ-UMJHXOGRSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346288 SCANS=3261 58.06588 3645.667236 76.135513 1785.824707 79.982727 1921.613647 86.060654 24809.669922 90.977257 15272.271484 92.551903 8683.021484 92.981293 5213.341309 95.060768 3773.527832 96.068787 3179.775146 100.076073 119038.492188 109.076317 51552.378906 109.216263 1991.49585 110.071587 24789.707031 114.090958 2909.609619 115.008408 2139.904785 121.886681 1819.651367 124.086823 17392.304688 126.102699 17056.255859 146.081329 5956.731445 150.102722 7880.635742 153.065338 17837.707031 154.084579 2771.279053 156.076935 5447.203613 158.964203 8637.301758 160.096771 32771.546875 160.968475 7614.500977 161.705612 2114.937744 164.082458 11686.775391 168.076691 3013.172607 168.112869 31692.841797 170.0923 84620.007812 180.112762 12733.508789 194.092056 9141.100586 196.07103 3298.783936 210.087036 40744.523438 212.102631 53776.210938 224.102585 44982.929688 229.03009 2977.191895 235.155289 5033.375488 251.150589 5218.898926 253.165817 10060.447266 279.143768 7010.914062 297.084564 4325.115723 297.155273 396318.15625 297.212738 15932.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016346289 PEPMASS=351.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C=O INCHI=InChI=1S/C17H22N2O6/c1-11(10-20)18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,10-11,13-14,18H,8-9H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=WIOHXYAJPIXUGZ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346289 SCANS=3262 56.050289 20357.011719 64.653458 6931.982422 68.279427 9311.953125 74.060867 40639.101562 74.901482 6784.941895 76.982147 7747.154785 78.781631 7994.606445 82.065643 90651.992188 83.060982 41581.710938 84.044983 203717.15625 88.039886 20779.837891 91.05471 63307.609375 92.550148 15593.800781 98.060478 114633.40625 100.076134 102226.039062 103.054527 125544.078125 105.070007 25415.212891 110.060219 12978.967773 110.084358 21238.912109 111.055496 153049.84375 112.039192 10955.761719 116.062866 17498.582031 116.070793 277555.6875 118.065033 11864.739258 119.085312 11838.533203 120.080887 1050640.875 120.08799 13216.572266 121.064857 999982.875 124.062813 20077.873047 126.05497 425119.6875 126.064499 18246.136719 126.09127 16246.777344 130.064957 19025.400391 131.038849 17034.869141 131.049057 532730.75 131.085541 78574.828125 131.617981 8396.746094 135.080505 88669.203125 140.070282 9824.246094 144.065399 999635.3125 144.074448 13533.166016 144.077576 16309.891602 144.089996 8480.585938 144.101822 219441.359375 148.07486 10444.34668 151.075256 13155.428711 151.92868 8017.655762 153.065475 28190.710938 154.049835 19145.111328 154.073105 15513.27832 157.064743 16816.998047 158.096207 81225.59375 160.042557 47870.773438 160.096634 9236.935547 161.045761 22322.232422 162.090973 9616.108398 163.075058 390100.15625 165.065796 38920.597656 170.06897 43829.105469 172.060333 12447.775391 172.07515 22465.802734 174.091553 17398.958984 175.086823 16219.213867 176.106689 25820.076172 178.085541 10443.088867 180.101654 1473324.375 184.080856 14553.288086 184.096436 168820.203125 184.112213 64727.269531 185.107101 160813.90625 186.090912 14837.489258 196.098816 14546.663086 199.122955 67544.1875 200.051773 7802.647949 200.070297 246269.0 201.138321 290617.4375 203.117416 55786.742188 206.116608 13994.307617 213.101807 382249.28125 213.122391 17237.054688 218.080429 30902.923828 227.094803 16808.792969 227.117523 336139.5625 227.135696 4993.772949 228.065216 26240.441406 228.102463 15022.810547 229.132599 33299.046875 231.090057 17146.244141 231.112427 309265.5625 231.149521 23664.089844 234.112564 33186.566406 235.108704 17809.914062 236.127563 34080.578125 241.096497 160796.734375 244.133179 35607.652344 245.128082 621565.375 255.112305 1620112.0 259.106995 11646.18457 259.143524 12049.166992 260.091492 112671.640625 261.158508 22295.302734 263.138611 61517.726562 269.292175 8107.34375 271.628387 8341.611328 273.061432 26717.287109 273.122864 3701716.5 283.107056 78972.742188 287.138336 29061.15625 291.100098 19693.324219 291.133575 603197.8125 291.167877 64060.445312 297.122498 59169.417969 301.117706 580059.6875 312.173737 18333.65625 315.133209 3794123.0 315.208099 20890.189453 333.143738 884758.625 351.1539 446272.96875 351.19162 79226.867188 351.22699 28939.894531 351.269867 16316.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016346290 PEPMASS=351.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C=O INCHI=InChI=1S/C17H22N2O6/c1-11(10-20)18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,10-11,13-14,18H,8-9H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=WIOHXYAJPIXUGZ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346290 SCANS=3263 53.26125 3181.824707 56.050331 24076.007812 63.46806 3295.927979 72.081398 6269.728027 74.060677 43257.871094 82.065712 10180.688477 83.122963 3835.417969 84.039833 6470.064941 84.044937 164405.734375 91.054657 26163.248047 91.589348 3478.355225 92.553596 7046.667969 98.054398 7898.733887 98.060448 108697.523438 100.07621 19701.837891 103.054428 20978.203125 111.055496 23060.914062 112.039436 5480.308594 116.070793 361932.96875 116.07753 5238.165527 120.080887 901700.0625 121.064873 141499.140625 126.055023 181250.296875 126.09182 4918.075684 130.065399 7649.746582 131.040207 7396.669922 131.049133 84316.804688 131.085632 10322.999023 135.080597 13775.923828 144.065414 722555.75 144.077515 8940.135742 144.101974 4648.305664 146.096008 6130.007812 148.075745 13461.334961 154.049561 16631.376953 157.064835 8793.695312 158.059921 8290.90918 158.096222 23745.005859 162.091141 6000.243164 162.270233 4752.109375 163.06189 8754.606445 163.075073 105082.148438 165.06514 5861.844727 168.949646 3951.085449 170.06868 7670.591309 172.060425 12675.008789 172.075409 30854.878906 174.091141 4523.01123 176.106705 37511.589844 178.122894 4043.639404 180.101654 1162151.75 181.349915 4255.008301 182.059875 16893.994141 184.096619 6867.65918 184.111938 9797.189453 185.107224 18379.816406 186.092148 4487.65332 196.132874 6037.592773 199.121994 9238.928711 200.070389 197762.65625 201.139038 27141.972656 202.085541 9958.331055 203.117371 84701.414062 206.117416 13203.604492 210.092346 4257.861816 213.101944 52811.914062 218.081528 25348.841797 227.117538 36474.570312 228.065491 13998.375 228.099152 4269.187012 229.133942 7059.0625 231.112396 194357.375 234.113739 4059.352783 236.12822 58921.542969 241.097015 20486.044922 244.132278 6665.670898 245.128128 86555.757812 255.112183 203324.96875 259.107269 6980.86084 260.091431 80062.773438 261.122284 15368.463867 263.138397 78186.242188 273.122894 623393.125 283.106934 8054.168945 291.133301 427743.125 291.167023 8209.458984 301.117981 66624.992188 313.817169 4098.97168 315.133209 489704.59375 319.127136 7147.923828 333.143799 209020.09375 333.184326 9287.068359 351.154297 435413.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346291 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C=O INCHI=InChI=1S/C17H22N2O6/c1-11(10-20)18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,10-11,13-14,18H,8-9H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=WIOHXYAJPIXUGZ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346291 SCANS=3264 56.05035 5140.263184 57.070782 5080.021973 65.097267 2253.996826 70.029556 3565.258789 72.081596 7049.468262 74.060593 12292.333008 75.086067 3222.275146 82.065712 8940.28125 83.06105 5583.69873 84.045013 64660.71875 84.081284 3272.101318 88.034592 5754.747559 88.039833 90250.125 91.05468 25434.769531 92.55275 4988.983887 98.060463 38807.636719 100.076309 14442.246094 100.112534 10748.381836 103.05452 23899.238281 105.070549 3513.697998 111.055717 24631.171875 112.039177 3350.052246 114.038162 3507.180664 116.070808 108283.960938 120.080887 417869.65625 121.064888 152827.75 126.054901 92275.28125 126.091248 17658.837891 128.107285 3479.49292 130.06546 7615.874512 131.049133 91717.828125 131.085236 14325.881836 132.080399 2682.321045 135.080551 14896.824219 135.089279 2946.751221 144.065445 281118.59375 144.076248 4226.879395 144.083069 6302.32959 144.101791 700259.625 145.133484 10210.5625 146.095444 3113.212891 146.136963 5282.283203 147.091827 3132.310547 148.076599 4205.023926 151.075226 6943.528809 154.049576 6011.597656 158.09613 15720.06543 160.042572 26896.369141 161.045761 11740.667969 163.075058 80375.757812 165.066208 3945.010254 170.068863 6726.065918 172.0755 13532.708984 175.086411 59444.535156 176.107056 9467.161133 180.101669 621009.75 182.059631 4481.052246 184.096222 7322.716797 184.111938 13188.134766 185.10675 19729.089844 186.090652 5613.6875 190.085815 5798.098633 199.122787 11554.195312 200.070404 97390.828125 200.730591 3169.769043 201.138489 43396.660156 202.085754 3945.79834 203.117447 22484.560547 203.153885 4743.768555 206.080566 6377.524414 206.11882 4350.678711 207.084503 6567.871582 213.101929 59231.425781 217.097458 10232.106445 218.081146 15729.364258 227.117691 51346.234375 228.06572 7264.552246 228.102158 4138.036133 229.131989 5032.076172 231.112793 79158.601562 231.148483 93226.898438 234.112213 5589.226074 235.107361 65851.664062 236.127838 16906.982422 241.097229 29545.072266 245.09053 8110.905762 245.128189 96930.054688 245.153046 5519.354004 255.112289 256535.5 259.107452 3632.746826 260.091431 48582.363281 261.159576 4634.644531 263.100311 4057.318359 263.138519 25466.472656 263.168365 2785.727783 273.122894 612931.25 277.118286 12026.084961 278.102997 4567.514648 283.106995 15404.21875 287.136322 6287.564941 291.100525 6615.050293 291.133301 169535.703125 291.169647 217939.921875 291.19519 4021.665527 295.129059 15101.962891 297.122314 7306.657227 301.117767 82597.0625 313.185852 5120.348633 315.13327 589336.5 333.143982 163348.984375 333.178772 7030.429688 351.153229 124338.3125 351.19101 268784.78125 351.22348 3525.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016346292 PEPMASS=351.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(C)=O INCHI=InChI=1S/C17H22N2O6/c1-11(20)10-18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,13-14,18H,8-10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=FMQXHERTEVJVBB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346292 SCANS=3265 56.050289 20357.011719 64.653458 6931.982422 68.279427 9311.953125 74.060867 40639.101562 74.901482 6784.941895 76.982147 7747.154785 78.781631 7994.606445 82.065643 90651.992188 83.060982 41581.710938 84.044983 203717.15625 88.039886 20779.837891 91.05471 63307.609375 92.550148 15593.800781 98.060478 114633.40625 100.076134 102226.039062 103.054527 125544.078125 105.070007 25415.212891 110.060219 12978.967773 110.084358 21238.912109 111.055496 153049.84375 112.039192 10955.761719 116.062866 17498.582031 116.070793 277555.6875 118.065033 11864.739258 119.085312 11838.533203 120.080887 1050640.875 120.08799 13216.572266 121.064857 999982.875 124.062813 20077.873047 126.05497 425119.6875 126.064499 18246.136719 126.09127 16246.777344 130.064957 19025.400391 131.038849 17034.869141 131.049057 532730.75 131.085541 78574.828125 131.617981 8396.746094 135.080505 88669.203125 140.070282 9824.246094 144.065399 999635.3125 144.074448 13533.166016 144.077576 16309.891602 144.089996 8480.585938 144.101822 219441.359375 148.07486 10444.34668 151.075256 13155.428711 151.92868 8017.655762 153.065475 28190.710938 154.049835 19145.111328 154.073105 15513.27832 157.064743 16816.998047 158.096207 81225.59375 160.042557 47870.773438 160.096634 9236.935547 161.045761 22322.232422 162.090973 9616.108398 163.075058 390100.15625 165.065796 38920.597656 170.06897 43829.105469 172.060333 12447.775391 172.07515 22465.802734 174.091553 17398.958984 175.086823 16219.213867 176.106689 25820.076172 178.085541 10443.088867 180.101654 1473324.375 184.080856 14553.288086 184.096436 168820.203125 184.112213 64727.269531 185.107101 160813.90625 186.090912 14837.489258 196.098816 14546.663086 199.122955 67544.1875 200.051773 7802.647949 200.070297 246269.0 201.138321 290617.4375 203.117416 55786.742188 206.116608 13994.307617 213.101807 382249.28125 213.122391 17237.054688 218.080429 30902.923828 227.094803 16808.792969 227.117523 336139.5625 227.135696 4993.772949 228.065216 26240.441406 228.102463 15022.810547 229.132599 33299.046875 231.090057 17146.244141 231.112427 309265.5625 231.149521 23664.089844 234.112564 33186.566406 235.108704 17809.914062 236.127563 34080.578125 241.096497 160796.734375 244.133179 35607.652344 245.128082 621565.375 255.112305 1620112.0 259.106995 11646.18457 259.143524 12049.166992 260.091492 112671.640625 261.158508 22295.302734 263.138611 61517.726562 269.292175 8107.34375 271.628387 8341.611328 273.061432 26717.287109 273.122864 3701716.5 283.107056 78972.742188 287.138336 29061.15625 291.100098 19693.324219 291.133575 603197.8125 291.167877 64060.445312 297.122498 59169.417969 301.117706 580059.6875 312.173737 18333.65625 315.133209 3794123.0 315.208099 20890.189453 333.143738 884758.625 351.1539 446272.96875 351.19162 79226.867188 351.22699 28939.894531 351.269867 16316.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016346293 PEPMASS=351.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(C)=O INCHI=InChI=1S/C17H22N2O6/c1-11(20)10-18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,13-14,18H,8-10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=FMQXHERTEVJVBB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346293 SCANS=3266 53.26125 3181.824707 56.050331 24076.007812 63.46806 3295.927979 72.081398 6269.728027 74.060677 43257.871094 82.065712 10180.688477 83.122963 3835.417969 84.039833 6470.064941 84.044937 164405.734375 91.054657 26163.248047 91.589348 3478.355225 92.553596 7046.667969 98.054398 7898.733887 98.060448 108697.523438 100.07621 19701.837891 103.054428 20978.203125 111.055496 23060.914062 112.039436 5480.308594 116.070793 361932.96875 116.07753 5238.165527 120.080887 901700.0625 121.064873 141499.140625 126.055023 181250.296875 126.09182 4918.075684 130.065399 7649.746582 131.040207 7396.669922 131.049133 84316.804688 131.085632 10322.999023 135.080597 13775.923828 144.065414 722555.75 144.077515 8940.135742 144.101974 4648.305664 146.096008 6130.007812 148.075745 13461.334961 154.049561 16631.376953 157.064835 8793.695312 158.059921 8290.90918 158.096222 23745.005859 162.091141 6000.243164 162.270233 4752.109375 163.06189 8754.606445 163.075073 105082.148438 165.06514 5861.844727 168.949646 3951.085449 170.06868 7670.591309 172.060425 12675.008789 172.075409 30854.878906 174.091141 4523.01123 176.106705 37511.589844 178.122894 4043.639404 180.101654 1162151.75 181.349915 4255.008301 182.059875 16893.994141 184.096619 6867.65918 184.111938 9797.189453 185.107224 18379.816406 186.092148 4487.65332 196.132874 6037.592773 199.121994 9238.928711 200.070389 197762.65625 201.139038 27141.972656 202.085541 9958.331055 203.117371 84701.414062 206.117416 13203.604492 210.092346 4257.861816 213.101944 52811.914062 218.081528 25348.841797 227.117538 36474.570312 228.065491 13998.375 228.099152 4269.187012 229.133942 7059.0625 231.112396 194357.375 234.113739 4059.352783 236.12822 58921.542969 241.097015 20486.044922 244.132278 6665.670898 245.128128 86555.757812 255.112183 203324.96875 259.107269 6980.86084 260.091431 80062.773438 261.122284 15368.463867 263.138397 78186.242188 273.122894 623393.125 283.106934 8054.168945 291.133301 427743.125 291.167023 8209.458984 301.117981 66624.992188 313.817169 4098.97168 315.133209 489704.59375 319.127136 7147.923828 333.143799 209020.09375 333.184326 9287.068359 351.154297 435413.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346294 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(C)=O INCHI=InChI=1S/C17H22N2O6/c1-11(20)10-18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,13-14,18H,8-10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=FMQXHERTEVJVBB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346294 SCANS=3267 56.05035 5140.263184 57.070782 5080.021973 65.097267 2253.996826 70.029556 3565.258789 72.081596 7049.468262 74.060593 12292.333008 75.086067 3222.275146 82.065712 8940.28125 83.06105 5583.69873 84.045013 64660.71875 84.081284 3272.101318 88.034592 5754.747559 88.039833 90250.125 91.05468 25434.769531 92.55275 4988.983887 98.060463 38807.636719 100.076309 14442.246094 100.112534 10748.381836 103.05452 23899.238281 105.070549 3513.697998 111.055717 24631.171875 112.039177 3350.052246 114.038162 3507.180664 116.070808 108283.960938 120.080887 417869.65625 121.064888 152827.75 126.054901 92275.28125 126.091248 17658.837891 128.107285 3479.49292 130.06546 7615.874512 131.049133 91717.828125 131.085236 14325.881836 132.080399 2682.321045 135.080551 14896.824219 135.089279 2946.751221 144.065445 281118.59375 144.076248 4226.879395 144.083069 6302.32959 144.101791 700259.625 145.133484 10210.5625 146.095444 3113.212891 146.136963 5282.283203 147.091827 3132.310547 148.076599 4205.023926 151.075226 6943.528809 154.049576 6011.597656 158.09613 15720.06543 160.042572 26896.369141 161.045761 11740.667969 163.075058 80375.757812 165.066208 3945.010254 170.068863 6726.065918 172.0755 13532.708984 175.086411 59444.535156 176.107056 9467.161133 180.101669 621009.75 182.059631 4481.052246 184.096222 7322.716797 184.111938 13188.134766 185.10675 19729.089844 186.090652 5613.6875 190.085815 5798.098633 199.122787 11554.195312 200.070404 97390.828125 200.730591 3169.769043 201.138489 43396.660156 202.085754 3945.79834 203.117447 22484.560547 203.153885 4743.768555 206.080566 6377.524414 206.11882 4350.678711 207.084503 6567.871582 213.101929 59231.425781 217.097458 10232.106445 218.081146 15729.364258 227.117691 51346.234375 228.06572 7264.552246 228.102158 4138.036133 229.131989 5032.076172 231.112793 79158.601562 231.148483 93226.898438 234.112213 5589.226074 235.107361 65851.664062 236.127838 16906.982422 241.097229 29545.072266 245.09053 8110.905762 245.128189 96930.054688 245.153046 5519.354004 255.112289 256535.5 259.107452 3632.746826 260.091431 48582.363281 261.159576 4634.644531 263.100311 4057.318359 263.138519 25466.472656 263.168365 2785.727783 273.122894 612931.25 277.118286 12026.084961 278.102997 4567.514648 283.106995 15404.21875 287.136322 6287.564941 291.100525 6615.050293 291.133301 169535.703125 291.169647 217939.921875 291.19519 4021.665527 295.129059 15101.962891 297.122314 7306.657227 301.117767 82597.0625 313.185852 5120.348633 315.13327 589336.5 333.143982 163348.984375 333.178772 7030.429688 351.153229 124338.3125 351.19101 268784.78125 351.22348 3525.100098 END IONS BEGIN IONS TITLE=CCMSLIB00016346295 PEPMASS=283.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H18N4O4/c1-8(17)5-13-3-2-11(18)16-10(12(19)20)4-9-6-14-7-15-9/h6-7,10,13H,2-5H2,1H3,(H,14,15)(H,16,18)(H,19,20) INCHIAUX=GPYAGEAIPXEDKB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346295 SCANS=3268 51.874802 1872.009399 55.647751 2021.320923 70.181618 1959.558838 71.431534 2182.32373 74.670174 2222.844971 76.452019 2305.853027 78.265846 2045.29541 80.513107 2163.540771 86.060493 9835.303711 92.551537 10600.242188 95.060677 2447.384033 110.071579 51816.222656 110.689247 2044.140259 123.90625 2173.442627 128.070465 5255.57666 141.99675 4911.753418 142.003143 16220.368164 142.007858 11328.740234 142.026306 2147316.25 142.044724 12853.226562 142.049301 14862.382812 142.056 5402.751465 146.080856 21115.164062 151.07518 6802.788086 152.080475 25593.703125 156.076691 44972.601562 164.082062 14411.806641 180.076126 10785.619141 195.945572 3324.110352 198.087769 9292.96582 210.087143 27159.890625 213.956238 7932.902832 231.963074 2611.445068 237.133942 3456.489746 241.950745 3456.465576 265.130432 5383.984863 265.162537 10916.384766 265.196869 4051.335449 283.140137 33500.449219 283.175446 11323.817383 283.274658 15631.801758 END IONS BEGIN IONS TITLE=CCMSLIB00016346296 PEPMASS=283.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H18N4O4/c1-8(6-17)14-3-2-11(18)16-10(12(19)20)4-9-5-13-7-15-9/h5-8,10,14H,2-4H2,1H3,(H,13,15)(H,16,18)(H,19,20) INCHIAUX=ZVFWIBDGLGAPQM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346296 SCANS=3269 51.874802 1872.009399 55.647751 2021.320923 70.181618 1959.558838 71.431534 2182.32373 74.670174 2222.844971 76.452019 2305.853027 78.265846 2045.29541 80.513107 2163.540771 86.060493 9835.303711 92.551537 10600.242188 95.060677 2447.384033 110.071579 51816.222656 110.689247 2044.140259 123.90625 2173.442627 128.070465 5255.57666 141.99675 4911.753418 142.003143 16220.368164 142.007858 11328.740234 142.026306 2147316.25 142.044724 12853.226562 142.049301 14862.382812 142.056 5402.751465 146.080856 21115.164062 151.07518 6802.788086 152.080475 25593.703125 156.076691 44972.601562 164.082062 14411.806641 180.076126 10785.619141 195.945572 3324.110352 198.087769 9292.96582 210.087143 27159.890625 213.956238 7932.902832 231.963074 2611.445068 237.133942 3456.489746 241.950745 3456.465576 265.130432 5383.984863 265.162537 10916.384766 265.196869 4051.335449 283.140137 33500.449219 283.175446 11323.817383 283.274658 15631.801758 END IONS BEGIN IONS TITLE=CCMSLIB00016346297 PEPMASS=232.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-6(5-13)12-7(8(14)15)3-2-4-11-9(10)16/h5-7,12H,2-4H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=LMKHVDVOPFFYED-MLWJPKLSSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346297 SCANS=3270 50.71196 1454.527466 51.809639 1545.387207 58.091709 1736.204102 60.874691 1690.197021 63.77858 1676.331421 65.555481 1931.092041 65.991783 1742.805786 66.146278 1902.561035 66.573761 1982.282349 68.940903 1870.498657 70.06208 4330.881348 70.065849 78696.539062 74.060654 3582.88501 74.403358 2035.20874 79.17601 1846.534058 84.039948 2225.793945 84.04496 50253.59375 86.060547 38595.105469 100.039436 3408.506592 105.070229 2823.647949 108.080772 7132.552246 113.071167 92375.96875 114.055267 4422.013672 116.070557 5344.817383 126.091362 71788.390625 126.100769 3021.606445 127.13089 3793.039307 144.138397 6582.754395 145.141846 19112.412109 151.08638 5249.032227 152.070999 9927.458984 153.102081 2636.311279 156.028198 2325.666748 157.141739 5960.186035 169.096954 662992.5 169.126633 3531.623779 171.112442 60464.445312 172.096481 19516.773438 172.84137 1921.156738 174.091263 27616.435547 174.888748 2220.706787 182.673111 2129.395996 189.108398 2499.600342 189.123169 11818.443359 197.092026 125590.03125 198.056992 2271.339111 198.061844 1390.5 198.075836 65541.367188 215.102432 731158.375 215.180878 2439.289307 232.129105 59564.652344 232.151749 3324.261963 232.208527 18478.957031 245.67067 2793.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016346298 PEPMASS=232.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-6(5-13)12-7(8(14)15)3-2-4-11-9(10)16/h5-7,12H,2-4H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=LMKHVDVOPFFYED-MLWJPKLSSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346298 SCANS=3271 50.129688 1570.535889 55.97245 1622.641357 56.36898 1613.90271 63.328911 1675.206787 70.065903 12619.919922 72.081329 5953.762695 76.28006 1651.23645 76.92907 1782.904907 84.045013 6992.42627 86.060593 6385.134766 86.096962 6068.097168 92.552147 5046.767578 103.401497 1853.077393 104.085167 1844.73645 109.116951 1773.749268 112.112267 7501.706543 113.071312 26334.644531 117.069923 2176.263672 123.500107 1728.534668 126.091309 7978.137695 130.122696 23568.417969 137.094833 1638.213623 141.101898 5949.077637 143.154343 2724.804688 157.170227 9596.768555 161.164734 4522.572266 169.096878 97160.609375 169.111313 4782.958984 171.112717 14661.410156 172.09668 2707.27124 174.091263 53632.371094 179.107483 2659.701416 183.120331 1853.0625 197.09198 18513.921875 198.075928 6078.964355 198.425873 2128.587402 215.102386 129439.96875 232.081741 1896.792358 232.125519 3248.696533 232.148239 15642.639648 232.187012 3089.715332 232.209763 10534.040039 232.238647 26294.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016346299 PEPMASS=254.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-6(5-13)12-7(8(14)15)3-2-4-11-9(10)16/h5-7,12H,2-4H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=LMKHVDVOPFFYED-MLWJPKLSSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346299 SCANS=3272 61.017151 1942.268188 66.005173 1966.731079 91.055107 3005.386719 92.047569 14884.273438 92.553467 8832.898438 96.042473 2677.84668 97.354797 2505.848877 100.802139 2225.812012 105.070412 2353.900146 109.037338 7809.266113 110.04525 6845.729492 117.070213 25752.251953 135.861481 2472.82666 138.052444 83215.015625 138.091675 3522.610352 148.347229 2365.952393 149.104813 43581.734375 151.075027 4831.158203 153.063278 123128.765625 153.075989 4230.485352 153.71434 1877.967773 156.101501 3606.947998 160.111191 2703.092041 167.115372 5896.991211 181.058075 31642.173828 182.066101 10136.402344 183.07402 6419.52002 185.997147 4849.523438 192.024628 2763.957031 192.11058 105760.3125 193.094604 47383.554688 194.078537 18047.095703 197.053513 3810.550293 210.121094 17555.398438 211.084717 5191.026855 211.10498 102785.320312 218.153091 3810.199951 236.100815 5157.098145 236.164322 33337.835938 237.084259 617380.5625 254.110748 1016431.3125 254.169571 13442.504883 254.190872 15568.623047 254.283264 3590.413086 END IONS BEGIN IONS TITLE=CCMSLIB00016346300 PEPMASS=232.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-6(13)5-12-7(8(14)15)3-2-4-11-9(10)16/h7,12H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t7-/m0/s1 INCHIAUX=QMWPVECSEHVSFE-ZETCQYMHSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346300 SCANS=3273 50.71196 1454.527466 51.809639 1545.387207 58.091709 1736.204102 60.874691 1690.197021 63.77858 1676.331421 65.555481 1931.092041 65.991783 1742.805786 66.146278 1902.561035 66.573761 1982.282349 68.940903 1870.498657 70.06208 4330.881348 70.065849 78696.539062 74.060654 3582.88501 74.403358 2035.20874 79.17601 1846.534058 84.039948 2225.793945 84.04496 50253.59375 86.060547 38595.105469 100.039436 3408.506592 105.070229 2823.647949 108.080772 7132.552246 113.071167 92375.96875 114.055267 4422.013672 116.070557 5344.817383 126.091362 71788.390625 126.100769 3021.606445 127.13089 3793.039307 144.138397 6582.754395 145.141846 19112.412109 151.08638 5249.032227 152.070999 9927.458984 153.102081 2636.311279 156.028198 2325.666748 157.141739 5960.186035 169.096954 662992.5 169.126633 3531.623779 171.112442 60464.445312 172.096481 19516.773438 172.84137 1921.156738 174.091263 27616.435547 174.888748 2220.706787 182.673111 2129.395996 189.108398 2499.600342 189.123169 11818.443359 197.092026 125590.03125 198.056992 2271.339111 198.061844 1390.5 198.075836 65541.367188 215.102432 731158.375 215.180878 2439.289307 232.129105 59564.652344 232.151749 3324.261963 232.208527 18478.957031 245.67067 2793.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016346301 PEPMASS=232.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-6(13)5-12-7(8(14)15)3-2-4-11-9(10)16/h7,12H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t7-/m0/s1 INCHIAUX=QMWPVECSEHVSFE-ZETCQYMHSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346301 SCANS=3274 50.129688 1570.535889 55.97245 1622.641357 56.36898 1613.90271 63.328911 1675.206787 70.065903 12619.919922 72.081329 5953.762695 76.28006 1651.23645 76.92907 1782.904907 84.045013 6992.42627 86.060593 6385.134766 86.096962 6068.097168 92.552147 5046.767578 103.401497 1853.077393 104.085167 1844.73645 109.116951 1773.749268 112.112267 7501.706543 113.071312 26334.644531 117.069923 2176.263672 123.500107 1728.534668 126.091309 7978.137695 130.122696 23568.417969 137.094833 1638.213623 141.101898 5949.077637 143.154343 2724.804688 157.170227 9596.768555 161.164734 4522.572266 169.096878 97160.609375 169.111313 4782.958984 171.112717 14661.410156 172.09668 2707.27124 174.091263 53632.371094 179.107483 2659.701416 183.120331 1853.0625 197.09198 18513.921875 198.075928 6078.964355 198.425873 2128.587402 215.102386 129439.96875 232.081741 1896.792358 232.125519 3248.696533 232.148239 15642.639648 232.187012 3089.715332 232.209763 10534.040039 232.238647 26294.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016346302 PEPMASS=254.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-6(13)5-12-7(8(14)15)3-2-4-11-9(10)16/h7,12H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t7-/m0/s1 INCHIAUX=QMWPVECSEHVSFE-ZETCQYMHSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346302 SCANS=3275 61.017151 1942.268188 66.005173 1966.731079 91.055107 3005.386719 92.047569 14884.273438 92.553467 8832.898438 96.042473 2677.84668 97.354797 2505.848877 100.802139 2225.812012 105.070412 2353.900146 109.037338 7809.266113 110.04525 6845.729492 117.070213 25752.251953 135.861481 2472.82666 138.052444 83215.015625 138.091675 3522.610352 148.347229 2365.952393 149.104813 43581.734375 151.075027 4831.158203 153.063278 123128.765625 153.075989 4230.485352 153.71434 1877.967773 156.101501 3606.947998 160.111191 2703.092041 167.115372 5896.991211 181.058075 31642.173828 182.066101 10136.402344 183.07402 6419.52002 185.997147 4849.523438 192.024628 2763.957031 192.11058 105760.3125 193.094604 47383.554688 194.078537 18047.095703 197.053513 3810.550293 210.121094 17555.398438 211.084717 5191.026855 211.10498 102785.320312 218.153091 3810.199951 236.100815 5157.098145 236.164322 33337.835938 237.084259 617380.5625 254.110748 1016431.3125 254.169571 13442.504883 254.190872 15568.623047 254.283264 3590.413086 END IONS BEGIN IONS TITLE=CCMSLIB00016346303 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(14)6-13(2)7-12(17)9-3-4-10(15)11(16)5-9/h3-5,12,15-17H,6-7H2,1-2H3 INCHIAUX=DDMHOVDGKJAJKP-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346303 SCANS=3276 55.52697 19996.744141 56.050159 6892.924805 58.065819 13133.912109 70.065826 57583.839844 72.081467 13711.921875 74.158234 5072.688965 88.076202 109905.140625 91.054512 8781.787109 92.552063 13746.672852 95.073463 7666.569336 96.08091 6680.132324 98.06041 8100.589844 100.075996 6465.699707 102.091637 13250.478516 105.070374 5784.807617 107.0495 8680.12793 116.08252 5808.405273 123.043907 35762.1875 125.680672 5717.759277 126.091133 17060.166016 131.406616 5154.79834 133.027908 14624.71875 135.043823 89709.820312 136.075714 6021.018555 137.059525 78558.804688 145.064545 19533.275391 146.059662 42824.1875 147.044144 8294.21875 151.038803 22992.126953 151.075607 38423.136719 153.054459 8348.678711 160.075638 10492.138672 161.060181 5150.663086 162.054337 7463.929688 163.062775 9922.525391 163.074921 71262.382812 164.070221 258739.09375 165.078232 2357807.0 165.106628 16985.066406 167.057632 7633.265137 173.059204 40563.394531 176.070618 19027.248047 176.106735 17937.021484 177.079407 6463.371094 178.085983 44166.109375 179.093475 9078.52832 180.065842 26562.878906 180.10112 13464.040039 181.056519 14579.37793 181.073044 609216.0 182.081177 42174.78125 186.091202 46844.089844 189.07782 30180.441406 191.069977 11741.920898 193.889053 6263.723633 194.103653 5771.125488 194.11731 213485.859375 204.101685 1056542.625 207.088745 60943.871094 208.983963 7899.950195 222.054382 18184.023438 222.066757 55527.050781 222.076019 42258.257812 222.112152 8299237.5 222.148041 31454.996094 222.157867 87949.171875 222.169846 9721.000977 225.099426 34133.660156 240.122574 1536891.25 240.161835 24929.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016346304 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(14)6-13(2)7-12(17)9-3-4-10(15)11(16)5-9/h3-5,12,15-17H,6-7H2,1-2H3 INCHIAUX=DDMHOVDGKJAJKP-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346304 SCANS=3277 51.24622 2864.26709 58.065971 87446.828125 59.05011 3318.858643 60.0299 5811.450684 68.804489 3239.797119 76.076393 198110.65625 76.079872 2290.35498 76.752403 3312.433838 77.039467 7355.936035 82.065498 6451.464844 82.586433 3091.417236 83.613853 3506.887451 88.076187 6680.132812 89.083221 3149.485107 91.054573 26578.759766 92.552132 15185.682617 93.070419 14233.811523 95.049522 24767.677734 103.054733 16429.777344 106.065407 3975.432129 107.049316 72470.21875 107.585739 4260.400879 109.064987 3710.644775 116.070877 24278.138672 119.049294 293264.0 120.057152 10192.813477 121.064934 350314.21875 123.044151 689317.875 131.085449 23101.755859 133.051971 15991.951172 133.063965 3581.944092 134.059982 148451.453125 134.070297 7925.181641 135.067474 27171.759766 136.075607 349759.53125 137.059601 15084.582031 141.069473 4064.391357 142.159286 5603.329102 144.056717 10815.438477 144.102173 6947.922363 146.059692 7988.630371 147.034698 9196.185547 147.043915 520376.0625 147.068359 21161.962891 147.080811 14951.004883 148.075058 17055.013672 151.075317 17131.992188 159.080322 62512.402344 163.663269 4044.307129 165.026138 7681.485352 165.054504 1268821.0 165.077774 23586.367188 174.090912 7160.242188 176.075394 10810.256836 176.106842 1716574.25 181.07309 5490.352539 182.080505 13667.651367 194.059677 7296.722168 194.070099 14579.019531 194.080811 33777.816406 194.088654 28756.626953 194.117447 5016082.0 194.147095 23028.955078 194.154602 33429.453125 194.164902 10101.974609 204.101166 22223.839844 222.112228 549514.5 240.07251 21552.744141 240.122681 2938670.25 240.162308 18544.480469 240.173782 24506.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016346305 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(14)6-13(2)7-12(17)9-3-4-10(15)11(16)5-9/h3-5,12,15-17H,6-7H2,1-2H3 INCHIAUX=DDMHOVDGKJAJKP-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346305 SCANS=3278 71.982468 28971.353516 85.018913 40516.253906 86.824203 7916.64502 90.977097 86568.773438 92.551407 36582.996094 98.05809 66613.34375 106.710762 9904.919922 112.684952 8038.718262 117.069443 21325.947266 130.157013 10671.461914 156.189651 8742.443359 158.96373 20377.494141 159.041275 13344.022461 207.957443 25020.251953 216.098846 24086.029297 223.140808 33718.109375 244.093994 227036.984375 262.104553 6787269.5 262.162781 39721.433594 262.25473 9553.825195 END IONS BEGIN IONS TITLE=CCMSLIB00016346306 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(7-14)13(2)6-12(17)9-3-4-10(15)11(16)5-9/h3-5,7-8,12,15-17H,6H2,1-2H3 INCHIAUX=WVTBTEGHNGEZLK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346306 SCANS=3279 55.52697 19996.744141 56.050159 6892.924805 58.065819 13133.912109 70.065826 57583.839844 72.081467 13711.921875 74.158234 5072.688965 88.076202 109905.140625 91.054512 8781.787109 92.552063 13746.672852 95.073463 7666.569336 96.08091 6680.132324 98.06041 8100.589844 100.075996 6465.699707 102.091637 13250.478516 105.070374 5784.807617 107.0495 8680.12793 116.08252 5808.405273 123.043907 35762.1875 125.680672 5717.759277 126.091133 17060.166016 131.406616 5154.79834 133.027908 14624.71875 135.043823 89709.820312 136.075714 6021.018555 137.059525 78558.804688 145.064545 19533.275391 146.059662 42824.1875 147.044144 8294.21875 151.038803 22992.126953 151.075607 38423.136719 153.054459 8348.678711 160.075638 10492.138672 161.060181 5150.663086 162.054337 7463.929688 163.062775 9922.525391 163.074921 71262.382812 164.070221 258739.09375 165.078232 2357807.0 165.106628 16985.066406 167.057632 7633.265137 173.059204 40563.394531 176.070618 19027.248047 176.106735 17937.021484 177.079407 6463.371094 178.085983 44166.109375 179.093475 9078.52832 180.065842 26562.878906 180.10112 13464.040039 181.056519 14579.37793 181.073044 609216.0 182.081177 42174.78125 186.091202 46844.089844 189.07782 30180.441406 191.069977 11741.920898 193.889053 6263.723633 194.103653 5771.125488 194.11731 213485.859375 204.101685 1056542.625 207.088745 60943.871094 208.983963 7899.950195 222.054382 18184.023438 222.066757 55527.050781 222.076019 42258.257812 222.112152 8299237.5 222.148041 31454.996094 222.157867 87949.171875 222.169846 9721.000977 225.099426 34133.660156 240.122574 1536891.25 240.161835 24929.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016346307 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(7-14)13(2)6-12(17)9-3-4-10(15)11(16)5-9/h3-5,7-8,12,15-17H,6H2,1-2H3 INCHIAUX=WVTBTEGHNGEZLK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346307 SCANS=3280 51.24622 2864.26709 58.065971 87446.828125 59.05011 3318.858643 60.0299 5811.450684 68.804489 3239.797119 76.076393 198110.65625 76.079872 2290.35498 76.752403 3312.433838 77.039467 7355.936035 82.065498 6451.464844 82.586433 3091.417236 83.613853 3506.887451 88.076187 6680.132812 89.083221 3149.485107 91.054573 26578.759766 92.552132 15185.682617 93.070419 14233.811523 95.049522 24767.677734 103.054733 16429.777344 106.065407 3975.432129 107.049316 72470.21875 107.585739 4260.400879 109.064987 3710.644775 116.070877 24278.138672 119.049294 293264.0 120.057152 10192.813477 121.064934 350314.21875 123.044151 689317.875 131.085449 23101.755859 133.051971 15991.951172 133.063965 3581.944092 134.059982 148451.453125 134.070297 7925.181641 135.067474 27171.759766 136.075607 349759.53125 137.059601 15084.582031 141.069473 4064.391357 142.159286 5603.329102 144.056717 10815.438477 144.102173 6947.922363 146.059692 7988.630371 147.034698 9196.185547 147.043915 520376.0625 147.068359 21161.962891 147.080811 14951.004883 148.075058 17055.013672 151.075317 17131.992188 159.080322 62512.402344 163.663269 4044.307129 165.026138 7681.485352 165.054504 1268821.0 165.077774 23586.367188 174.090912 7160.242188 176.075394 10810.256836 176.106842 1716574.25 181.07309 5490.352539 182.080505 13667.651367 194.059677 7296.722168 194.070099 14579.019531 194.080811 33777.816406 194.088654 28756.626953 194.117447 5016082.0 194.147095 23028.955078 194.154602 33429.453125 194.164902 10101.974609 204.101166 22223.839844 222.112228 549514.5 240.07251 21552.744141 240.122681 2938670.25 240.162308 18544.480469 240.173782 24506.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016346308 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(7-14)13(2)6-12(17)9-3-4-10(15)11(16)5-9/h3-5,7-8,12,15-17H,6H2,1-2H3 INCHIAUX=WVTBTEGHNGEZLK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346308 SCANS=3281 71.982468 28971.353516 85.018913 40516.253906 86.824203 7916.64502 90.977097 86568.773438 92.551407 36582.996094 98.05809 66613.34375 106.710762 9904.919922 112.684952 8038.718262 117.069443 21325.947266 130.157013 10671.461914 156.189651 8742.443359 158.96373 20377.494141 159.041275 13344.022461 207.957443 25020.251953 216.098846 24086.029297 223.140808 33718.109375 244.093994 227036.984375 262.104553 6787269.5 262.162781 39721.433594 262.25473 9553.825195 END IONS BEGIN IONS TITLE=CCMSLIB00016346309 PEPMASS=201.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)C=O INCHI=InChI=1S/C10H20N2O2/c1-9(8-13)11-6-4-3-5-7-12-10(2)14/h8-9,11H,3-7H2,1-2H3,(H,12,14) INCHIAUX=NMIBAAGJCXHCHK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346309 SCANS=3282 50.289139 56960.261719 60.045189 330325.78125 69.070633 276598.34375 71.408821 26434.730469 72.045067 861619.8125 73.561913 36252.125 74.060753 255198.578125 74.550873 27924.310547 83.734909 26003.818359 84.081261 442795.65625 86.060402 70595.484375 86.096939 3421585.25 86.101051 34603.738281 92.549957 128515.710938 98.097092 41944.304688 107.391693 29109.873047 124.112389 141646.609375 126.091331 2423259.75 128.106934 8364395.5 141.138245 96626.601562 142.099411 46311.988281 142.122482 6900957.0 142.159088 34176.761719 145.133133 227163.609375 159.14888 644858.3125 183.148895 258210.984375 184.13269 180450.390625 201.076736 39817.0 201.098007 63393.082031 201.120056 205307.828125 201.128128 103084.640625 201.159439 29205046.0 201.195267 1900757.375 201.209167 48366.59375 201.222198 55734.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016346310 PEPMASS=201.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)C=O INCHI=InChI=1S/C10H20N2O2/c1-9(8-13)11-6-4-3-5-7-12-10(2)14/h8-9,11H,3-7H2,1-2H3,(H,12,14) INCHIAUX=NMIBAAGJCXHCHK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346310 SCANS=3283 50.289341 117957.445312 50.30661 104499.914062 53.78043 91226.085938 54.110611 84393.882812 57.11375 96172.65625 60.045189 554005.5 68.794182 105931.179688 69.070587 670178.5 72.04509 2740478.5 74.060692 761972.75 74.06424 109730.164062 84.081291 432080.875 86.060654 186148.296875 86.096962 11245442.0 92.552567 396397.1875 93.452118 111545.539062 102.983307 111934.84375 106.186081 109315.28125 124.112259 385787.4375 126.0914 284799.78125 128.106964 25795120.0 140.106186 121480.71875 142.122513 20628992.0 148.427063 120314.59375 159.14888 2150651.75 183.148254 701112.25 184.132294 119476.0 201.120605 687750.4375 201.128311 501827.71875 201.159454 93464184.0 201.197968 624348.6875 201.209442 238966.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346311 PEPMASS=223.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)C=O INCHI=InChI=1S/C10H20N2O2/c1-9(8-13)11-6-4-3-5-7-12-10(2)14/h8-9,11H,3-7H2,1-2H3,(H,12,14) INCHIAUX=NMIBAAGJCXHCHK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346311 SCANS=3284 51.021641 1712.951904 52.209942 1531.279907 55.784828 2027.009155 66.597137 1886.906982 92.548317 6699.142578 92.554901 7718.03418 94.385048 1727.540161 111.550117 1675.947021 148.075562 27224.794922 177.111328 2709.775146 177.147064 2504.452881 178.084503 4537.226562 178.122726 2916.659668 179.11499 5501.532227 187.129684 3686.087158 193.131104 4498.598145 205.141006 21939.59375 223.084152 3070.48877 223.141342 1409658.125 223.187042 8052.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016346312 PEPMASS=201.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCCNC(C)=O INCHI=InChI=1S/C10H20N2O2/c1-9(13)8-11-6-4-3-5-7-12-10(2)14/h11H,3-8H2,1-2H3,(H,12,14) INCHIAUX=ZUEHLGJFWOPEEU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346312 SCANS=3285 50.289139 56960.261719 60.045189 330325.78125 69.070633 276598.34375 71.408821 26434.730469 72.045067 861619.8125 73.561913 36252.125 74.060753 255198.578125 74.550873 27924.310547 83.734909 26003.818359 84.081261 442795.65625 86.060402 70595.484375 86.096939 3421585.25 86.101051 34603.738281 92.549957 128515.710938 98.097092 41944.304688 107.391693 29109.873047 124.112389 141646.609375 126.091331 2423259.75 128.106934 8364395.5 141.138245 96626.601562 142.099411 46311.988281 142.122482 6900957.0 142.159088 34176.761719 145.133133 227163.609375 159.14888 644858.3125 183.148895 258210.984375 184.13269 180450.390625 201.076736 39817.0 201.098007 63393.082031 201.120056 205307.828125 201.128128 103084.640625 201.159439 29205046.0 201.195267 1900757.375 201.209167 48366.59375 201.222198 55734.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016346313 PEPMASS=201.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCCNC(C)=O INCHI=InChI=1S/C10H20N2O2/c1-9(13)8-11-6-4-3-5-7-12-10(2)14/h11H,3-8H2,1-2H3,(H,12,14) INCHIAUX=ZUEHLGJFWOPEEU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346313 SCANS=3286 50.289341 117957.445312 50.30661 104499.914062 53.78043 91226.085938 54.110611 84393.882812 57.11375 96172.65625 60.045189 554005.5 68.794182 105931.179688 69.070587 670178.5 72.04509 2740478.5 74.060692 761972.75 74.06424 109730.164062 84.081291 432080.875 86.060654 186148.296875 86.096962 11245442.0 92.552567 396397.1875 93.452118 111545.539062 102.983307 111934.84375 106.186081 109315.28125 124.112259 385787.4375 126.0914 284799.78125 128.106964 25795120.0 140.106186 121480.71875 142.122513 20628992.0 148.427063 120314.59375 159.14888 2150651.75 183.148254 701112.25 184.132294 119476.0 201.120605 687750.4375 201.128311 501827.71875 201.159454 93464184.0 201.197968 624348.6875 201.209442 238966.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346314 PEPMASS=223.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCCNC(C)=O INCHI=InChI=1S/C10H20N2O2/c1-9(13)8-11-6-4-3-5-7-12-10(2)14/h11H,3-8H2,1-2H3,(H,12,14) INCHIAUX=ZUEHLGJFWOPEEU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346314 SCANS=3287 51.021641 1712.951904 52.209942 1531.279907 55.784828 2027.009155 66.597137 1886.906982 92.548317 6699.142578 92.554901 7718.03418 94.385048 1727.540161 111.550117 1675.947021 148.075562 27224.794922 177.111328 2709.775146 177.147064 2504.452881 178.084503 4537.226562 178.122726 2916.659668 179.11499 5501.532227 187.129684 3686.087158 193.131104 4498.598145 205.141006 21939.59375 223.084152 3070.48877 223.141342 1409658.125 223.187042 8052.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016346315 PEPMASS=204.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-5(3-10)9-7(8(12)13)4-14-6(2)11/h3,5,7,9H,4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=KBMRFHLGLXUJON-MSZQBOFLSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346315 SCANS=3288 52.401588 1741.799683 56.023289 1495.907959 56.05024 3338.828613 60.045151 4012.0271 70.065842 24152.322266 72.044983 15776.929688 72.081284 1981.822632 73.048317 2862.233887 76.076157 2151.908936 81.449577 1839.136841 84.04464 3769.85498 84.081161 11217.711914 85.084663 7656.67627 86.097023 24167.998047 87.044594 4489.880371 87.100304 25651.867188 88.039726 8738.338867 88.076134 5168.555176 92.553619 6019.013672 93.170761 1779.932373 98.060463 112340.75 98.066978 4428.487793 98.096573 8009.367188 99.100067 8148.265137 100.076187 2458.188477 102.055183 2237.37085 105.07016 6172.19873 107.94162 1925.630737 116.062912 4272.533691 116.07077 72796.03125 126.054901 18616.341797 126.127602 23669.089844 127.095047 2392.341064 127.131203 71745.0 128.107025 29035.892578 129.110611 59784.144531 130.086166 14001.375977 131.033661 24673.474609 131.089218 6629.025879 132.080276 2730.048584 134.059952 3855.352051 143.117355 6849.563965 144.06543 240431.40625 144.074585 3732.760498 144.121185 16749.941406 144.138107 4971.478516 144.15715 2796.945312 144.474487 2018.126587 145.142181 15801.318359 146.136459 6465.655273 147.10379 6881.149902 158.081085 37508.628906 158.117035 10408.401367 158.602051 2241.466309 160.075638 4989.774414 161.128174 2712.338135 162.055237 27595.998047 162.075821 75783.539062 162.089859 2580.182373 162.131699 8008.365234 175.097794 2441.196533 186.075912 10423.575195 186.112366 5359.166992 186.130127 4302.163086 186.148926 13682.575195 186.16803 177404.859375 204.064926 18793.912109 204.086395 40298.472656 204.101059 2539.437256 204.122345 34470.914062 204.140945 53919.417969 204.159988 20857.066406 204.178375 345894.46875 216.525391 2485.494629 END IONS BEGIN IONS TITLE=CCMSLIB00016346316 PEPMASS=204.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C8H13NO5/c1-5(10)3-9-7(8(12)13)4-14-6(2)11/h7,9H,3-4H2,1-2H3,(H,12,13)/t7-/m0/s1 INCHIAUX=CAICJUKZLIDFAP-ZETCQYMHSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346316 SCANS=3289 52.401588 1741.799683 56.023289 1495.907959 56.05024 3338.828613 60.045151 4012.0271 70.065842 24152.322266 72.044983 15776.929688 72.081284 1981.822632 73.048317 2862.233887 76.076157 2151.908936 81.449577 1839.136841 84.04464 3769.85498 84.081161 11217.711914 85.084663 7656.67627 86.097023 24167.998047 87.044594 4489.880371 87.100304 25651.867188 88.039726 8738.338867 88.076134 5168.555176 92.553619 6019.013672 93.170761 1779.932373 98.060463 112340.75 98.066978 4428.487793 98.096573 8009.367188 99.100067 8148.265137 100.076187 2458.188477 102.055183 2237.37085 105.07016 6172.19873 107.94162 1925.630737 116.062912 4272.533691 116.07077 72796.03125 126.054901 18616.341797 126.127602 23669.089844 127.095047 2392.341064 127.131203 71745.0 128.107025 29035.892578 129.110611 59784.144531 130.086166 14001.375977 131.033661 24673.474609 131.089218 6629.025879 132.080276 2730.048584 134.059952 3855.352051 143.117355 6849.563965 144.06543 240431.40625 144.074585 3732.760498 144.121185 16749.941406 144.138107 4971.478516 144.15715 2796.945312 144.474487 2018.126587 145.142181 15801.318359 146.136459 6465.655273 147.10379 6881.149902 158.081085 37508.628906 158.117035 10408.401367 158.602051 2241.466309 160.075638 4989.774414 161.128174 2712.338135 162.055237 27595.998047 162.075821 75783.539062 162.089859 2580.182373 162.131699 8008.365234 175.097794 2441.196533 186.075912 10423.575195 186.112366 5359.166992 186.130127 4302.163086 186.148926 13682.575195 186.16803 177404.859375 204.064926 18793.912109 204.086395 40298.472656 204.101059 2539.437256 204.122345 34470.914062 204.140945 53919.417969 204.159988 20857.066406 204.178375 345894.46875 216.525391 2485.494629 END IONS BEGIN IONS TITLE=CCMSLIB00016346317 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C13H19NO/c1-11(10-15)14-13(2,3)9-12-7-5-4-6-8-12/h4-8,10-11,14H,9H2,1-3H3 INCHIAUX=PLTXVJBMUUHRME-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346317 SCANS=3290 51.023781 3479.851074 51.537769 3731.205566 70.065826 36769.914062 75.027 5170.52832 77.039398 2411.039307 84.081459 2774.699219 86.754333 2480.162109 88.064934 3618.791748 88.076233 583557.75 91.042671 10664.579102 91.054733 1544154.875 91.066681 10318.021484 92.547737 5110.177246 92.55397 8706.803711 97.481354 3093.730957 102.09169 111600.125 102.098663 4339.902344 102.128441 2682.469238 105.070198 137610.6875 114.091721 6215.569336 119.067879 12633.650391 119.071632 8140.325195 119.085663 1626403.75 119.103249 11499.226562 119.108482 4515.135254 134.774536 2466.926025 136.112152 8298.580078 164.144409 3227.497803 174.126709 5918.461426 206.113678 10693.943359 206.153717 1543175.125 206.187042 151388.71875 206.205917 5302.67627 END IONS BEGIN IONS TITLE=CCMSLIB00016346318 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C13H19NO/c1-11(15)10-14-13(2,3)9-12-7-5-4-6-8-12/h4-8,14H,9-10H2,1-3H3 INCHIAUX=JTMLIIPAUGESEQ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346318 SCANS=3291 51.023781 3479.851074 51.537769 3731.205566 70.065826 36769.914062 75.027 5170.52832 77.039398 2411.039307 84.081459 2774.699219 86.754333 2480.162109 88.064934 3618.791748 88.076233 583557.75 91.042671 10664.579102 91.054733 1544154.875 91.066681 10318.021484 92.547737 5110.177246 92.55397 8706.803711 97.481354 3093.730957 102.09169 111600.125 102.098663 4339.902344 102.128441 2682.469238 105.070198 137610.6875 114.091721 6215.569336 119.067879 12633.650391 119.071632 8140.325195 119.085663 1626403.75 119.103249 11499.226562 119.108482 4515.135254 134.774536 2466.926025 136.112152 8298.580078 164.144409 3227.497803 174.126709 5918.461426 206.113678 10693.943359 206.153717 1543175.125 206.187042 151388.71875 206.205917 5302.67627 END IONS BEGIN IONS TITLE=CCMSLIB00016346319 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCC(O)c1ccccc1 INCHI=InChI=1S/C11H15NO2/c1-9(8-13)12-7-11(14)10-5-3-2-4-6-10/h2-6,8-9,11-12,14H,7H2,1H3 INCHIAUX=PRPXQMXESCJRAF-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346319 SCANS=3292 51.023911 12971.737305 53.388882 9172.556641 56.578972 8779.708984 58.06596 231030.265625 59.868721 8711.569336 62.060799 22084.394531 64.864052 9338.546875 72.081543 16254.286133 76.072029 23221.173828 76.07634 447790.71875 76.079826 5686.714844 77.039383 18405.759766 90.091797 84874.179688 91.05468 4740689.5 91.069832 21055.277344 92.552521 18417.470703 102.092201 12622.410156 103.054497 21323.025391 105.070129 2261121.0 113.585274 11199.606445 115.053978 12929.75293 115.894379 10733.332031 117.057411 24279.246094 117.07032 69736.007812 118.065498 28143.755859 119.048882 24504.994141 119.073372 417387.78125 119.085602 4531900.0 119.108269 17024.494141 120.080757 249059.734375 129.069778 36288.847656 130.065079 34581.894531 131.085464 106055.585938 132.080978 22718.595703 133.101074 22359.808594 134.096542 24088.365234 141.069748 17699.251953 143.072586 67390.015625 147.080307 33688.796875 148.111816 6042378.5 148.135925 38582.5625 158.082016 14597.989258 158.096161 947450.5 159.08017 29505.658203 176.07457 44054.253906 176.106735 6246103.0 176.141968 584792.0625 183.044907 10918.849609 189.418869 11340.354492 194.11676 185592.1875 194.153641 6193186.5 194.19014 39302.5 194.200806 16398.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016346320 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCC(O)c1ccccc1 INCHI=InChI=1S/C11H15NO2/c1-9(8-13)12-7-11(14)10-5-3-2-4-6-10/h2-6,8-9,11-12,14H,7H2,1H3 INCHIAUX=PRPXQMXESCJRAF-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346320 SCANS=3293 57.058319 16136.700195 59.201199 18503.898438 60.035961 15771.000977 63.01881 13699.196289 69.361542 16936.265625 69.884903 15215.301758 72.931427 15922.77832 77.039413 39835.792969 79.055069 32338.947266 91.054611 223530.1875 92.550751 82579.835938 103.054749 41959.757812 105.070221 5524790.0 105.084587 33381.4375 117.07019 70364.445312 118.065323 27773.697266 119.049294 95868.46875 119.064423 28798.611328 119.073067 924714.375 119.085358 127907.265625 120.080673 17734.482422 128.968063 15616.709961 129.069977 51696.644531 130.064896 39080.925781 131.085602 337536.75 138.223724 17355.857422 141.069168 25570.765625 143.073151 100690.210938 146.096115 31116.642578 147.08049 108470.625 148.059158 24627.128906 148.111938 18438810.0 148.13652 120493.882812 158.096268 1610840.5 159.080322 86634.820312 176.07486 97033.859375 176.106857 16527184.0 176.131287 81146.039062 176.138962 127176.132812 176.166824 31161.808594 194.117371 431940.375 194.153549 198237.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016346321 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCC(O)c1ccccc1 INCHI=InChI=1S/C11H15NO2/c1-9(8-13)12-7-11(14)10-5-3-2-4-6-10/h2-6,8-9,11-12,14H,7H2,1H3 INCHIAUX=PRPXQMXESCJRAF-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346321 SCANS=3294 56.431831 3082.09082 57.058201 10058.886719 57.902931 3207.097168 58.065899 7134.082031 66.158813 3969.941162 72.150436 4457.012207 74.060638 4891.192383 76.076363 11512.583984 77.039627 12439.21582 79.054688 8024.797852 83.783623 3902.117188 91.054733 111323.804688 92.551277 17154.511719 103.054848 14768.744141 105.055687 13117.560547 105.07019 1988678.875 105.08448 9775.231445 117.070183 29052.111328 118.065498 18806.21875 119.04966 26286.486328 119.073036 307830.09375 119.085701 78233.75 119.093369 6397.473633 120.080673 10566.78418 129.069748 20834.748047 130.065262 9794.388672 131.08551 97373.5625 132.080688 4811.556152 133.065155 5474.786621 134.095764 4849.979004 135.044022 16398.498047 141.06929 6614.000977 143.072784 28088.830078 146.096344 12709.291016 147.080429 42582.949219 148.07991 12790.619141 148.087082 33391.390625 148.092697 20763.472656 148.111893 5347365.5 148.13649 32885.492188 148.150009 6660.099121 158.096237 453560.75 159.080124 24801.460938 165.077713 25092.539062 176.074921 23530.177734 176.106812 3659626.0 176.131302 18687.113281 176.139084 29446.09375 194.11734 142073.0625 194.15358 120350.835938 205.131058 4563.916504 END IONS BEGIN IONS TITLE=CCMSLIB00016346322 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H15NO2/c1-9(13)7-12-8-11(14)10-5-3-2-4-6-10/h2-6,11-12,14H,7-8H2,1H3 INCHIAUX=SJXJGPKLJCZUTO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346322 SCANS=3295 51.023911 12971.737305 53.388882 9172.556641 56.578972 8779.708984 58.06596 231030.265625 59.868721 8711.569336 62.060799 22084.394531 64.864052 9338.546875 72.081543 16254.286133 76.072029 23221.173828 76.07634 447790.71875 76.079826 5686.714844 77.039383 18405.759766 90.091797 84874.179688 91.05468 4740689.5 91.069832 21055.277344 92.552521 18417.470703 102.092201 12622.410156 103.054497 21323.025391 105.070129 2261121.0 113.585274 11199.606445 115.053978 12929.75293 115.894379 10733.332031 117.057411 24279.246094 117.07032 69736.007812 118.065498 28143.755859 119.048882 24504.994141 119.073372 417387.78125 119.085602 4531900.0 119.108269 17024.494141 120.080757 249059.734375 129.069778 36288.847656 130.065079 34581.894531 131.085464 106055.585938 132.080978 22718.595703 133.101074 22359.808594 134.096542 24088.365234 141.069748 17699.251953 143.072586 67390.015625 147.080307 33688.796875 148.111816 6042378.5 148.135925 38582.5625 158.082016 14597.989258 158.096161 947450.5 159.08017 29505.658203 176.07457 44054.253906 176.106735 6246103.0 176.141968 584792.0625 183.044907 10918.849609 189.418869 11340.354492 194.11676 185592.1875 194.153641 6193186.5 194.19014 39302.5 194.200806 16398.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016346323 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H15NO2/c1-9(13)7-12-8-11(14)10-5-3-2-4-6-10/h2-6,11-12,14H,7-8H2,1H3 INCHIAUX=SJXJGPKLJCZUTO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346323 SCANS=3296 57.058319 16136.700195 59.201199 18503.898438 60.035961 15771.000977 63.01881 13699.196289 69.361542 16936.265625 69.884903 15215.301758 72.931427 15922.77832 77.039413 39835.792969 79.055069 32338.947266 91.054611 223530.1875 92.550751 82579.835938 103.054749 41959.757812 105.070221 5524790.0 105.084587 33381.4375 117.07019 70364.445312 118.065323 27773.697266 119.049294 95868.46875 119.064423 28798.611328 119.073067 924714.375 119.085358 127907.265625 120.080673 17734.482422 128.968063 15616.709961 129.069977 51696.644531 130.064896 39080.925781 131.085602 337536.75 138.223724 17355.857422 141.069168 25570.765625 143.073151 100690.210938 146.096115 31116.642578 147.08049 108470.625 148.059158 24627.128906 148.111938 18438810.0 148.13652 120493.882812 158.096268 1610840.5 159.080322 86634.820312 176.07486 97033.859375 176.106857 16527184.0 176.131287 81146.039062 176.138962 127176.132812 176.166824 31161.808594 194.117371 431940.375 194.153549 198237.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016346324 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H15NO2/c1-9(13)7-12-8-11(14)10-5-3-2-4-6-10/h2-6,11-12,14H,7-8H2,1H3 INCHIAUX=SJXJGPKLJCZUTO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346324 SCANS=3297 56.431831 3082.09082 57.058201 10058.886719 57.902931 3207.097168 58.065899 7134.082031 66.158813 3969.941162 72.150436 4457.012207 74.060638 4891.192383 76.076363 11512.583984 77.039627 12439.21582 79.054688 8024.797852 83.783623 3902.117188 91.054733 111323.804688 92.551277 17154.511719 103.054848 14768.744141 105.055687 13117.560547 105.07019 1988678.875 105.08448 9775.231445 117.070183 29052.111328 118.065498 18806.21875 119.04966 26286.486328 119.073036 307830.09375 119.085701 78233.75 119.093369 6397.473633 120.080673 10566.78418 129.069748 20834.748047 130.065262 9794.388672 131.08551 97373.5625 132.080688 4811.556152 133.065155 5474.786621 134.095764 4849.979004 135.044022 16398.498047 141.06929 6614.000977 143.072784 28088.830078 146.096344 12709.291016 147.080429 42582.949219 148.07991 12790.619141 148.087082 33391.390625 148.092697 20763.472656 148.111893 5347365.5 148.13649 32885.492188 148.150009 6660.099121 158.096237 453560.75 159.080124 24801.460938 165.077713 25092.539062 176.074921 23530.177734 176.106812 3659626.0 176.131302 18687.113281 176.139084 29446.09375 194.11734 142073.0625 194.15358 120350.835938 205.131058 4563.916504 END IONS BEGIN IONS TITLE=CCMSLIB00016346325 PEPMASS=242.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H12NO7P/c1-4(2-8)7-5(6(9)10)3-14-15(11,12)13/h2,4-5,7H,3H2,1H3,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1 INCHIAUX=INYRFTSGBQRXFH-AKGZTFGVSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346325 SCANS=3298 54.183289 1509.907715 56.05032 3399.698486 59.049931 1882.967163 60.380821 1856.366089 70.065887 12785.701172 71.601898 1795.965454 72.045059 8756.189453 72.081528 19721.34375 84.045341 2094.375977 85.578918 1857.215332 87.555389 1783.198242 88.076263 3265.746582 91.054787 12577.716797 92.548698 2937.943359 92.554031 4662.458008 98.060417 146460.546875 100.075897 10479.748047 102.055847 1804.750854 116.070732 46004.382812 126.055183 13315.719727 135.04425 2317.779541 137.059479 14220.40625 141.958649 3827.885986 144.065399 359527.0625 144.101288 11895.87793 151.075058 3986.080811 157.065079 2501.263184 159.968811 8521.961914 165.07811 21008.070312 166.08606 19875.128906 175.076202 2158.921631 177.078278 3640.2229 196.03685 2913.138916 196.124603 2772.255615 196.20575 2573.151611 206.116837 9949.398438 224.096313 16151.836914 224.127655 356814.96875 242.04126 17139.650391 242.105438 5717.064453 242.137054 25666.794922 242.211121 11076.910156 242.246628 10128.089844 242.28389 16566.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016346326 PEPMASS=242.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H12NO7P/c1-4(2-8)7-5(6(9)10)3-14-15(11,12)13/h2,4-5,7H,3H2,1H3,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1 INCHIAUX=INYRFTSGBQRXFH-AKGZTFGVSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346326 SCANS=3299 50.251099 1959.972412 51.296398 2084.930176 55.018841 1870.854736 56.050301 18526.537109 56.5228 2071.227051 63.990791 1987.098022 67.942238 1931.965454 68.050133 4661.258301 70.065826 103101.375 70.069153 2184.414795 72.041397 2309.078857 72.045067 43644.898438 72.081581 17516.308594 73.029053 12017.177734 75.044891 2242.593018 80.049927 3197.801514 82.065567 3165.228271 84.04493 16031.675781 88.076157 9428.283203 91.054604 13772.65332 92.549294 4086.992676 92.554352 2723.949951 98.06041 615231.0 98.07357 3800.215576 100.07608 24807.826172 104.426743 2372.114746 104.926308 2108.508057 107.048714 2340.114502 116.07074 180222.484375 118.335442 2168.392822 121.064629 3784.466309 126.054977 138016.3125 126.064583 5094.173828 137.059708 16843.546875 141.958389 5597.538086 144.04184 11884.883789 144.065384 2110424.75 144.083557 10693.858398 144.089035 14087.575195 151.075348 6240.490234 157.064911 4706.62207 159.969009 14304.413086 165.07814 31285.84375 166.085739 17303.638672 168.041077 2875.310059 177.079056 2569.985352 177.956238 3847.051025 185.983932 5112.580566 195.967316 4413.39502 196.036133 12568.189453 196.204651 2536.036621 206.117218 10945.480469 209.104675 3351.063232 224.092468 7429.83252 224.127716 420673.625 242.042053 113798.320312 242.100983 3364.436523 242.118546 2317.135498 242.137909 33470.464844 242.209595 13222.398438 242.247406 7837.522461 242.284119 13106.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016346327 PEPMASS=242.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H12NO7P/c1-4(8)2-7-5(6(9)10)3-14-15(11,12)13/h5,7H,2-3H2,1H3,(H,9,10)(H2,11,12,13)/t5-/m0/s1 INCHIAUX=NGUUIQRPGNGIFE-YFKPBYRVSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346327 SCANS=3300 54.183289 1509.907715 56.05032 3399.698486 59.049931 1882.967163 60.380821 1856.366089 70.065887 12785.701172 71.601898 1795.965454 72.045059 8756.189453 72.081528 19721.34375 84.045341 2094.375977 85.578918 1857.215332 87.555389 1783.198242 88.076263 3265.746582 91.054787 12577.716797 92.548698 2937.943359 92.554031 4662.458008 98.060417 146460.546875 100.075897 10479.748047 102.055847 1804.750854 116.070732 46004.382812 126.055183 13315.719727 135.04425 2317.779541 137.059479 14220.40625 141.958649 3827.885986 144.065399 359527.0625 144.101288 11895.87793 151.075058 3986.080811 157.065079 2501.263184 159.968811 8521.961914 165.07811 21008.070312 166.08606 19875.128906 175.076202 2158.921631 177.078278 3640.2229 196.03685 2913.138916 196.124603 2772.255615 196.20575 2573.151611 206.116837 9949.398438 224.096313 16151.836914 224.127655 356814.96875 242.04126 17139.650391 242.105438 5717.064453 242.137054 25666.794922 242.211121 11076.910156 242.246628 10128.089844 242.28389 16566.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016346328 PEPMASS=242.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H12NO7P/c1-4(8)2-7-5(6(9)10)3-14-15(11,12)13/h5,7H,2-3H2,1H3,(H,9,10)(H2,11,12,13)/t5-/m0/s1 INCHIAUX=NGUUIQRPGNGIFE-YFKPBYRVSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346328 SCANS=3301 50.251099 1959.972412 51.296398 2084.930176 55.018841 1870.854736 56.050301 18526.537109 56.5228 2071.227051 63.990791 1987.098022 67.942238 1931.965454 68.050133 4661.258301 70.065826 103101.375 70.069153 2184.414795 72.041397 2309.078857 72.045067 43644.898438 72.081581 17516.308594 73.029053 12017.177734 75.044891 2242.593018 80.049927 3197.801514 82.065567 3165.228271 84.04493 16031.675781 88.076157 9428.283203 91.054604 13772.65332 92.549294 4086.992676 92.554352 2723.949951 98.06041 615231.0 98.07357 3800.215576 100.07608 24807.826172 104.426743 2372.114746 104.926308 2108.508057 107.048714 2340.114502 116.07074 180222.484375 118.335442 2168.392822 121.064629 3784.466309 126.054977 138016.3125 126.064583 5094.173828 137.059708 16843.546875 141.958389 5597.538086 144.04184 11884.883789 144.065384 2110424.75 144.083557 10693.858398 144.089035 14087.575195 151.075348 6240.490234 157.064911 4706.62207 159.969009 14304.413086 165.07814 31285.84375 166.085739 17303.638672 168.041077 2875.310059 177.079056 2569.985352 177.956238 3847.051025 185.983932 5112.580566 195.967316 4413.39502 196.036133 12568.189453 196.204651 2536.036621 206.117218 10945.480469 209.104675 3351.063232 224.092468 7429.83252 224.127716 420673.625 242.042053 113798.320312 242.100983 3364.436523 242.118546 2317.135498 242.137909 33470.464844 242.209595 13222.398438 242.247406 7837.522461 242.284119 13106.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016346329 PEPMASS=256.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H14NO7P/c1-4(3-9)8-6(7(10)11)5(2)15-16(12,13)14/h3-6,8H,1-2H3,(H,10,11)(H2,12,13,14)/t4?,5-,6+/m1/s1 INCHIAUX=UXQUAAABQUYHOI-UVCATTPVSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346329 SCANS=3302 50.379929 2647.046143 51.291988 2659.473145 52.611111 2743.280273 56.050362 8769.604492 57.034302 8499.919922 58.065788 4781.963867 68.050171 25013.517578 69.057938 3440.502197 70.065811 46551.632812 72.045067 17960.542969 73.052856 8561.779297 74.060669 5275.630371 75.044724 6569.102051 82.065857 5147.259766 83.502083 3565.104492 84.044983 15262.536133 84.081337 177194.484375 84.085381 3013.796631 85.960258 3319.013916 86.060593 94291.796875 88.076607 4471.355469 91.054626 4701.820312 92.551277 21852.486328 94.065697 8817.347656 95.049637 7914.246582 96.081139 19482.935547 98.060204 5843.936523 102.091476 6708.303223 112.060173 8520.154297 112.063293 9591.720703 112.075897 1705060.25 112.091904 10243.290039 114.055267 33240.992188 114.091454 23925.777344 121.06498 10740.219727 122.060013 7040.857422 123.043747 11895.185547 130.086212 664720.75 135.068222 3860.964844 140.070541 73823.414062 140.107208 6385.274902 143.057632 11297.006836 147.043991 7517.872559 158.046036 6955.520508 158.054031 21888.167969 158.059464 21451.210938 158.080994 3216380.75 158.102615 15899.095703 158.108475 17744.972656 158.116913 39780.074219 164.106537 9761.382812 165.054047 34065.746094 192.101318 39804.882812 210.052414 12294.633789 219.204163 3868.129639 238.106796 44399.28125 256.057434 109749.226562 256.093384 8887.47168 256.225708 4536.865723 256.298859 21026.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016346330 PEPMASS=256.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H14NO7P/c1-4(3-9)8-6(7(10)11)5(2)15-16(12,13)14/h3-6,8H,1-2H3,(H,10,11)(H2,12,13,14)/t4?,5-,6+/m1/s1 INCHIAUX=UXQUAAABQUYHOI-UVCATTPVSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:2836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346330 SCANS=3303 56.050339 5953.174805 57.03437 6543.818359 57.76387 2389.914795 59.267971 2173.995117 61.362942 2223.068604 62.784111 1883.319336 68.050179 17579.361328 70.065804 26969.792969 72.04509 10059.249023 73.052933 4632.047363 74.060547 2275.383301 75.044693 4148.412109 84.04496 12071.481445 84.081352 61204.402344 86.06073 2333.751221 87.045128 2693.19458 91.054733 7741.588379 92.549202 2678.70874 94.06562 9398.869141 95.049942 2770.044434 96.081261 6773.820801 98.060913 3300.208984 102.05571 4351.002441 105.070312 4157.9375 112.075912 941012.875 112.091812 5627.815918 114.055183 28564.423828 114.091721 7664.714844 116.070557 2694.069336 119.049667 3610.327881 120.080399 2652.45874 121.065002 10811.375977 123.043854 5344.565918 130.086227 511079.96875 134.096497 8400.21875 140.070419 61397.128906 140.106979 8949.212891 147.044022 3510.069092 149.304047 2401.719238 158.053909 9626.47168 158.059433 6559.736328 158.081024 1271792.375 158.109024 6834.760742 158.116379 45350.382812 164.106918 9271.223633 165.054184 20733.111328 178.901306 2279.928711 187.335464 2478.23584 192.101807 33983.566406 210.052017 3473.392578 238.083679 5615.313477 238.106873 31736.863281 238.159378 5240.590332 256.057434 29921.792969 256.093536 9522.143555 256.13327 6813.757812 256.167084 6544.503906 256.194397 4163.270508 256.2258 4975.740723 256.264526 5449.706055 256.299225 23247.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016346331 PEPMASS=256.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H14NO7P/c1-4(9)3-8-6(7(10)11)5(2)15-16(12,13)14/h5-6,8H,3H2,1-2H3,(H,10,11)(H2,12,13,14)/t5-,6+/m1/s1 INCHIAUX=ASYQVKUEYUTMHT-RITPCOANSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:2911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346331 SCANS=3304 50.379929 2647.046143 51.291988 2659.473145 52.611111 2743.280273 56.050362 8769.604492 57.034302 8499.919922 58.065788 4781.963867 68.050171 25013.517578 69.057938 3440.502197 70.065811 46551.632812 72.045067 17960.542969 73.052856 8561.779297 74.060669 5275.630371 75.044724 6569.102051 82.065857 5147.259766 83.502083 3565.104492 84.044983 15262.536133 84.081337 177194.484375 84.085381 3013.796631 85.960258 3319.013916 86.060593 94291.796875 88.076607 4471.355469 91.054626 4701.820312 92.551277 21852.486328 94.065697 8817.347656 95.049637 7914.246582 96.081139 19482.935547 98.060204 5843.936523 102.091476 6708.303223 112.060173 8520.154297 112.063293 9591.720703 112.075897 1705060.25 112.091904 10243.290039 114.055267 33240.992188 114.091454 23925.777344 121.06498 10740.219727 122.060013 7040.857422 123.043747 11895.185547 130.086212 664720.75 135.068222 3860.964844 140.070541 73823.414062 140.107208 6385.274902 143.057632 11297.006836 147.043991 7517.872559 158.046036 6955.520508 158.054031 21888.167969 158.059464 21451.210938 158.080994 3216380.75 158.102615 15899.095703 158.108475 17744.972656 158.116913 39780.074219 164.106537 9761.382812 165.054047 34065.746094 192.101318 39804.882812 210.052414 12294.633789 219.204163 3868.129639 238.106796 44399.28125 256.057434 109749.226562 256.093384 8887.47168 256.225708 4536.865723 256.298859 21026.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016346332 PEPMASS=256.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H14NO7P/c1-4(9)3-8-6(7(10)11)5(2)15-16(12,13)14/h5-6,8H,3H2,1-2H3,(H,10,11)(H2,12,13,14)/t5-,6+/m1/s1 INCHIAUX=ASYQVKUEYUTMHT-RITPCOANSA-N PUBMED=pyruvaldehyde_Amine_batch3_P3_A3.mzML:scan:2836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346332 SCANS=3305 56.050339 5953.174805 57.03437 6543.818359 57.76387 2389.914795 59.267971 2173.995117 61.362942 2223.068604 62.784111 1883.319336 68.050179 17579.361328 70.065804 26969.792969 72.04509 10059.249023 73.052933 4632.047363 74.060547 2275.383301 75.044693 4148.412109 84.04496 12071.481445 84.081352 61204.402344 86.06073 2333.751221 87.045128 2693.19458 91.054733 7741.588379 92.549202 2678.70874 94.06562 9398.869141 95.049942 2770.044434 96.081261 6773.820801 98.060913 3300.208984 102.05571 4351.002441 105.070312 4157.9375 112.075912 941012.875 112.091812 5627.815918 114.055183 28564.423828 114.091721 7664.714844 116.070557 2694.069336 119.049667 3610.327881 120.080399 2652.45874 121.065002 10811.375977 123.043854 5344.565918 130.086227 511079.96875 134.096497 8400.21875 140.070419 61397.128906 140.106979 8949.212891 147.044022 3510.069092 149.304047 2401.719238 158.053909 9626.47168 158.059433 6559.736328 158.081024 1271792.375 158.109024 6834.760742 158.116379 45350.382812 164.106918 9271.223633 165.054184 20733.111328 178.901306 2279.928711 187.335464 2478.23584 192.101807 33983.566406 210.052017 3473.392578 238.083679 5615.313477 238.106873 31736.863281 238.159378 5240.590332 256.057434 29921.792969 256.093536 9522.143555 256.13327 6813.757812 256.167084 6544.503906 256.194397 4163.270508 256.2258 4975.740723 256.264526 5449.706055 256.299225 23247.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016346333 PEPMASS=244.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO7P/c1-4(6(9)10)7-2-5(8)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13) INCHIAUX=BSQMRYCKJCQXAD-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346333 SCANS=3306 50.323151 3739.557617 55.19397 4214.044434 56.050301 24142.509766 57.33075 4121.100586 66.717773 4843.637207 69.634216 4535.889648 70.065804 14443.771484 70.510178 4926.014648 74.060791 30542.943359 82.065857 6401.291016 92.550652 10192.233398 98.984871 7193.505371 100.076111 464139.9375 102.055313 141148.421875 116.070587 8750.40918 118.086327 39894.558594 128.070419 23869.451172 130.180527 6268.578125 146.0811 1641666.125 180.041595 24713.837891 187.257629 5593.077637 198.05246 374274.46875 226.047394 9104.456055 244.057755 429069.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016346334 PEPMASS=266.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO7P/c1-4(6(9)10)7-2-5(8)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13) INCHIAUX=BSQMRYCKJCQXAD-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346334 SCANS=3307 51.242691 1974.731689 60.352501 2208.793701 63.570141 1734.258789 68.865837 2318.946777 73.011253 8976.602539 75.725166 2010.754272 76.707733 1801.695312 77.595947 1838.382324 84.748833 2249.821289 92.549133 9419.349609 92.555496 4665.82959 96.042122 2941.916992 100.076103 20589.136719 118.086594 2335.00415 118.522362 2424.425537 120.957314 3209.54834 120.966209 75606.59375 120.973259 1608.171753 122.058296 2401.174805 122.080627 3097.75293 127.35302 2572.018311 133.100983 7377.804199 140.068069 69111.476562 145.031845 21547.332031 146.069229 2676.469727 146.081131 67343.46875 168.062943 504325.6875 176.008438 6183.1875 180.42662 2388.320557 186.073502 76950.125 194.018845 55802.019531 202.024109 3621.518799 220.033875 17928.925781 248.008682 1605.646606 248.028992 94205.976562 266.039612 517090.875 266.098816 12418.291016 266.154846 7038.119629 END IONS BEGIN IONS TITLE=CCMSLIB00016346335 PEPMASS=329.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N4O7P/c10-9(11)12-3-1-2-7(8(15)16)13-4-6(14)5-20-21(17,18)19/h6-7,13-14H,1-5H2,(H,15,16)(H4,10,11,12)(H2,17,18,19) INCHIAUX=PGAOBSSRTQATJX-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346335 SCANS=3308 57.73513 148266.859375 60.056351 842407.9375 61.413311 166981.890625 64.189232 165494.640625 64.446213 153322.1875 65.061707 198040.015625 65.670486 153930.5 70.065849 2144295.75 72.081291 288426.875 79.892647 181584.96875 84.0812 430107.4375 92.554031 402462.78125 97.075844 204126.59375 98.096748 632144.5 103.932541 174247.25 110.096558 638151.25 112.087173 3291444.0 113.071388 374992.625 114.102997 1824765.5 116.070808 459101.78125 126.091217 1320094.0 127.08699 250906.40625 128.070633 1422976.875 128.107056 3152103.25 130.097656 2487112.75 140.08197 254781.265625 144.101746 571024.875 146.117706 704915.125 151.086731 200147.453125 157.144547 865750.5625 158.092316 2816925.0 169.144623 523651.8125 171.112564 576288.75 172.036285 575413.875 172.081589 477291.0625 172.096558 8985590.0 175.119019 391169.59375 187.155045 304337.6875 190.107269 1570831.5 196.107819 420942.5625 203.151001 429691.78125 205.16597 302851.25 206.057297 1080827.25 213.134247 432594.03125 214.118484 1478046.0 224.068405 1267004.125 231.145004 14527457.0 231.168564 481847.0 232.129517 488515.0625 249.064148 371735.59375 249.155396 11291789.0 270.074188 971581.375 294.084412 490088.21875 295.069458 1017538.125 311.111053 4477552.0 312.094696 1380928.875 329.12146 36292596.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346336 PEPMASS=329.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N4O7P/c10-9(11)12-3-1-2-7(8(15)16)13-4-6(14)5-20-21(17,18)19/h6-7,13-14H,1-5H2,(H,15,16)(H4,10,11,12)(H2,17,18,19) INCHIAUX=PGAOBSSRTQATJX-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346336 SCANS=3309 54.708359 25754.009766 54.954369 24996.546875 60.056461 354253.6875 64.868393 29577.15625 70.065872 790664.125 71.862381 27006.351562 72.081429 98734.625 74.060722 67990.007812 76.281776 37986.941406 82.279091 40486.855469 84.081131 154042.078125 86.060623 124233.539062 89.85006 32700.755859 92.54792 70926.929688 92.554222 204182.390625 97.07666 79941.492188 98.096817 245259.453125 100.075882 53143.902344 108.081032 34407.789062 110.096581 322290.34375 112.087219 1165819.0 112.095032 50474.230469 113.071243 160308.015625 114.102791 814205.6875 116.070953 200534.78125 126.091118 345968.90625 127.086693 51596.289062 128.070602 507794.8125 128.107025 1198261.0 130.097443 994383.3125 140.081604 100081.0 141.10173 45729.53125 143.129883 42151.707031 144.1017 282148.25 146.117432 246084.859375 152.118225 71911.9375 152.207901 34127.660156 153.102371 50654.414062 154.085983 74517.546875 156.928131 36661.53125 157.144485 316184.75 158.079163 52241.082031 158.092239 1114560.75 160.745209 36124.785156 169.144867 122206.523438 170.12822 74958.4375 171.112289 286271.6875 172.037079 295871.03125 172.096588 3359818.5 173.102997 51933.246094 175.119659 161619.375 184.037247 68940.804688 185.140518 69513.804688 186.124557 52544.097656 186.201782 33927.695312 187.15564 101521.75 189.123688 41075.226562 190.107269 699456.5 196.107452 268851.71875 197.092255 44072.226562 201.134064 48786.914062 203.150146 194285.640625 205.165955 151270.203125 206.057404 477162.8125 213.134583 187689.359375 214.118225 610523.25 224.067993 627981.5 226.082687 50707.9375 231.120651 80424.703125 231.14505 5187666.0 232.12941 114683.34375 249.063629 131349.34375 249.135391 38092.484375 249.15535 3941630.75 252.062897 57064.234375 265.095123 40939.398438 270.0737 412684.53125 283.115204 48538.722656 283.809082 39076.4375 294.084808 230929.578125 295.069092 315894.5625 311.110962 1671323.875 312.094513 482104.75 315.826294 38335.410156 329.12149 13768883.0 329.202789 94792.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016346337 PEPMASS=351.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N4O7P/c10-9(11)12-3-1-2-7(8(15)16)13-4-6(14)5-20-21(17,18)19/h6-7,13-14H,1-5H2,(H,15,16)(H4,10,11,12)(H2,17,18,19) INCHIAUX=PGAOBSSRTQATJX-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346337 SCANS=3310 54.162041 2004.271362 62.214859 2034.149658 63.280762 2445.321777 66.48642 2151.419922 66.81308 2074.683838 70.06572 6748.711426 72.183678 2183.356934 72.484932 2421.422119 83.05027 2333.298584 92.549103 4313.023926 92.554077 3631.002197 96.104103 2319.634033 112.087151 24096.449219 112.462013 2392.095459 114.102432 3430.446045 120.965736 6186.473633 126.138947 2577.083252 128.106552 4907.045898 130.096924 3742.534424 130.86438 2548.806641 144.101471 2904.704834 146.117462 4622.184082 158.092224 7069.48584 162.063614 16108.095703 172.096664 9850.732422 174.094131 3509.81665 176.007904 13784.447266 180.074326 37324.550781 190.107468 10054.014648 193.094452 19760.830078 194.019226 18144.732422 194.078842 25534.085938 196.106308 3576.319336 203.150024 7623.894531 211.105148 252663.59375 212.088486 2530.594238 213.134018 5108.479492 218.089706 6042.625977 225.132202 60979.171875 225.154968 2728.341064 231.145035 44451.289062 234.011765 3287.914062 235.116302 20821.001953 236.100311 9703.455078 237.171875 4281.194336 249.155487 93810.28125 249.181366 5303.217773 252.02446 7374.495605 253.072174 4047.367676 253.126862 667894.125 270.449799 2753.441406 271.212891 7219.334473 273.060516 16137.086914 274.044891 7280.739258 277.382446 2812.993408 291.071716 12430.322266 292.055908 10264.05957 312.184937 20768.757812 315.082153 18343.658203 316.066589 23595.742188 333.092804 172470.734375 333.174133 2923.507812 334.07663 5442.341309 351.103424 372428.6875 351.147888 4527.336426 351.17569 7506.137695 END IONS BEGIN IONS TITLE=CCMSLIB00016346338 PEPMASS=351.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N4O7P/c10-9(11)12-3-1-2-7(8(15)16)13-4-6(14)5-20-21(17,18)19/h6-7,13-14H,1-5H2,(H,15,16)(H4,10,11,12)(H2,17,18,19) INCHIAUX=PGAOBSSRTQATJX-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346338 SCANS=3311 63.82851 1817.602173 66.671356 2034.477661 70.065651 5902.737793 92.551521 20396.244141 96.933273 2211.082275 112.087051 19527.007812 113.071533 2460.136719 114.103256 3854.054443 119.912956 2194.328369 120.965897 5681.446289 128.107254 4949.775391 130.097107 3852.384766 144.10202 6137.874023 146.117401 4393.032227 158.092194 5954.818848 162.063431 13713.786133 165.110992 3920.594482 172.096664 11590.371094 176.008347 9319.662109 180.074203 31254.240234 190.107346 15064.621094 193.094467 20407.650391 194.019196 14890.607422 194.07869 30392.949219 203.149963 4108.287598 211.105133 268108.0 212.08812 3585.631836 213.133591 3596.312988 214.117477 2976.662598 218.088745 2358.297852 225.13208 61008.6875 231.145279 38592.875 232.129761 2478.165039 235.116394 17711.175781 236.100494 10556.317383 249.155472 92355.398438 253.126846 455437.9375 253.200912 3292.016113 271.137482 3754.758545 271.213531 3757.704834 273.060669 18323.394531 274.045349 6063.458496 291.071869 13772.107422 292.055664 4534.84375 310.077393 3922.64502 315.08313 14773.438477 316.067535 20998.375 333.062317 1946.046631 333.092987 101092.851562 334.076569 5934.496582 351.103485 259688.765625 351.17691 9386.239258 364.954926 3047.692871 END IONS BEGIN IONS TITLE=CCMSLIB00016346339 PEPMASS=329.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H21N4O7P/c10-7(8(15)16)2-1-3-12-9(11)13-4-6(14)5-20-21(17,18)19/h6-7,14H,1-5,10H2,(H,15,16)(H3,11,12,13)(H2,17,18,19) INCHIAUX=RQZALTHUJAMMEI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346339 SCANS=3312 57.73513 148266.859375 60.056351 842407.9375 61.413311 166981.890625 64.189232 165494.640625 64.446213 153322.1875 65.061707 198040.015625 65.670486 153930.5 70.065849 2144295.75 72.081291 288426.875 79.892647 181584.96875 84.0812 430107.4375 92.554031 402462.78125 97.075844 204126.59375 98.096748 632144.5 103.932541 174247.25 110.096558 638151.25 112.087173 3291444.0 113.071388 374992.625 114.102997 1824765.5 116.070808 459101.78125 126.091217 1320094.0 127.08699 250906.40625 128.070633 1422976.875 128.107056 3152103.25 130.097656 2487112.75 140.08197 254781.265625 144.101746 571024.875 146.117706 704915.125 151.086731 200147.453125 157.144547 865750.5625 158.092316 2816925.0 169.144623 523651.8125 171.112564 576288.75 172.036285 575413.875 172.081589 477291.0625 172.096558 8985590.0 175.119019 391169.59375 187.155045 304337.6875 190.107269 1570831.5 196.107819 420942.5625 203.151001 429691.78125 205.16597 302851.25 206.057297 1080827.25 213.134247 432594.03125 214.118484 1478046.0 224.068405 1267004.125 231.145004 14527457.0 231.168564 481847.0 232.129517 488515.0625 249.064148 371735.59375 249.155396 11291789.0 270.074188 971581.375 294.084412 490088.21875 295.069458 1017538.125 311.111053 4477552.0 312.094696 1380928.875 329.12146 36292596.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346340 PEPMASS=329.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H21N4O7P/c10-7(8(15)16)2-1-3-12-9(11)13-4-6(14)5-20-21(17,18)19/h6-7,14H,1-5,10H2,(H,15,16)(H3,11,12,13)(H2,17,18,19) INCHIAUX=RQZALTHUJAMMEI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346340 SCANS=3313 54.708359 25754.009766 54.954369 24996.546875 60.056461 354253.6875 64.868393 29577.15625 70.065872 790664.125 71.862381 27006.351562 72.081429 98734.625 74.060722 67990.007812 76.281776 37986.941406 82.279091 40486.855469 84.081131 154042.078125 86.060623 124233.539062 89.85006 32700.755859 92.54792 70926.929688 92.554222 204182.390625 97.07666 79941.492188 98.096817 245259.453125 100.075882 53143.902344 108.081032 34407.789062 110.096581 322290.34375 112.087219 1165819.0 112.095032 50474.230469 113.071243 160308.015625 114.102791 814205.6875 116.070953 200534.78125 126.091118 345968.90625 127.086693 51596.289062 128.070602 507794.8125 128.107025 1198261.0 130.097443 994383.3125 140.081604 100081.0 141.10173 45729.53125 143.129883 42151.707031 144.1017 282148.25 146.117432 246084.859375 152.118225 71911.9375 152.207901 34127.660156 153.102371 50654.414062 154.085983 74517.546875 156.928131 36661.53125 157.144485 316184.75 158.079163 52241.082031 158.092239 1114560.75 160.745209 36124.785156 169.144867 122206.523438 170.12822 74958.4375 171.112289 286271.6875 172.037079 295871.03125 172.096588 3359818.5 173.102997 51933.246094 175.119659 161619.375 184.037247 68940.804688 185.140518 69513.804688 186.124557 52544.097656 186.201782 33927.695312 187.15564 101521.75 189.123688 41075.226562 190.107269 699456.5 196.107452 268851.71875 197.092255 44072.226562 201.134064 48786.914062 203.150146 194285.640625 205.165955 151270.203125 206.057404 477162.8125 213.134583 187689.359375 214.118225 610523.25 224.067993 627981.5 226.082687 50707.9375 231.120651 80424.703125 231.14505 5187666.0 232.12941 114683.34375 249.063629 131349.34375 249.135391 38092.484375 249.15535 3941630.75 252.062897 57064.234375 265.095123 40939.398438 270.0737 412684.53125 283.115204 48538.722656 283.809082 39076.4375 294.084808 230929.578125 295.069092 315894.5625 311.110962 1671323.875 312.094513 482104.75 315.826294 38335.410156 329.12149 13768883.0 329.202789 94792.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016346341 PEPMASS=351.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H21N4O7P/c10-7(8(15)16)2-1-3-12-9(11)13-4-6(14)5-20-21(17,18)19/h6-7,14H,1-5,10H2,(H,15,16)(H3,11,12,13)(H2,17,18,19) INCHIAUX=RQZALTHUJAMMEI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346341 SCANS=3314 54.162041 2004.271362 62.214859 2034.149658 63.280762 2445.321777 66.48642 2151.419922 66.81308 2074.683838 70.06572 6748.711426 72.183678 2183.356934 72.484932 2421.422119 83.05027 2333.298584 92.549103 4313.023926 92.554077 3631.002197 96.104103 2319.634033 112.087151 24096.449219 112.462013 2392.095459 114.102432 3430.446045 120.965736 6186.473633 126.138947 2577.083252 128.106552 4907.045898 130.096924 3742.534424 130.86438 2548.806641 144.101471 2904.704834 146.117462 4622.184082 158.092224 7069.48584 162.063614 16108.095703 172.096664 9850.732422 174.094131 3509.81665 176.007904 13784.447266 180.074326 37324.550781 190.107468 10054.014648 193.094452 19760.830078 194.019226 18144.732422 194.078842 25534.085938 196.106308 3576.319336 203.150024 7623.894531 211.105148 252663.59375 212.088486 2530.594238 213.134018 5108.479492 218.089706 6042.625977 225.132202 60979.171875 225.154968 2728.341064 231.145035 44451.289062 234.011765 3287.914062 235.116302 20821.001953 236.100311 9703.455078 237.171875 4281.194336 249.155487 93810.28125 249.181366 5303.217773 252.02446 7374.495605 253.072174 4047.367676 253.126862 667894.125 270.449799 2753.441406 271.212891 7219.334473 273.060516 16137.086914 274.044891 7280.739258 277.382446 2812.993408 291.071716 12430.322266 292.055908 10264.05957 312.184937 20768.757812 315.082153 18343.658203 316.066589 23595.742188 333.092804 172470.734375 333.174133 2923.507812 334.07663 5442.341309 351.103424 372428.6875 351.147888 4527.336426 351.17569 7506.137695 END IONS BEGIN IONS TITLE=CCMSLIB00016346342 PEPMASS=351.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H21N4O7P/c10-7(8(15)16)2-1-3-12-9(11)13-4-6(14)5-20-21(17,18)19/h6-7,14H,1-5,10H2,(H,15,16)(H3,11,12,13)(H2,17,18,19) INCHIAUX=RQZALTHUJAMMEI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346342 SCANS=3315 63.82851 1817.602173 66.671356 2034.477661 70.065651 5902.737793 92.551521 20396.244141 96.933273 2211.082275 112.087051 19527.007812 113.071533 2460.136719 114.103256 3854.054443 119.912956 2194.328369 120.965897 5681.446289 128.107254 4949.775391 130.097107 3852.384766 144.10202 6137.874023 146.117401 4393.032227 158.092194 5954.818848 162.063431 13713.786133 165.110992 3920.594482 172.096664 11590.371094 176.008347 9319.662109 180.074203 31254.240234 190.107346 15064.621094 193.094467 20407.650391 194.019196 14890.607422 194.07869 30392.949219 203.149963 4108.287598 211.105133 268108.0 212.08812 3585.631836 213.133591 3596.312988 214.117477 2976.662598 218.088745 2358.297852 225.13208 61008.6875 231.145279 38592.875 232.129761 2478.165039 235.116394 17711.175781 236.100494 10556.317383 249.155472 92355.398438 253.126846 455437.9375 253.200912 3292.016113 271.137482 3754.758545 271.213531 3757.704834 273.060669 18323.394531 274.045349 6063.458496 291.071869 13772.107422 292.055664 4534.84375 310.077393 3922.64502 315.08313 14773.438477 316.067535 20998.375 333.062317 1946.046631 333.092987 101092.851562 334.076569 5934.496582 351.103485 259688.765625 351.17691 9386.239258 364.954926 3047.692871 END IONS BEGIN IONS TITLE=CCMSLIB00016346343 PEPMASS=287.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H15N2O8P/c8-6(11)1-5(7(12)13)9-2-4(10)3-17-18(14,15)16/h4-5,9-10H,1-3H2,(H2,8,11)(H,12,13)(H2,14,15,16) INCHIAUX=MMDVNWMWQAPDRS-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346343 SCANS=3316 50.91367 20825.798828 51.491482 22272.611328 55.572689 23104.998047 56.0504 57055.785156 63.72612 21994.441406 67.338867 27493.216797 74.060738 129668.054688 82.065948 51007.464844 83.979103 24672.828125 84.044952 323627.1875 86.023979 54560.832031 87.055763 121734.15625 88.039886 115298.414062 91.728668 28637.978516 92.549797 61509.378906 92.555008 42437.308594 98.98452 60039.523438 99.056053 49410.277344 100.039581 66012.492188 100.076103 73987.039062 101.071297 45619.527344 102.055344 257479.125 108.044533 106374.835938 112.039337 102606.179688 117.065933 112124.03125 117.195992 28154.994141 125.071243 37980.253906 126.055023 446162.125 127.050179 38004.707031 128.03421 194482.34375 130.049881 8799825.0 133.060745 109803.585938 142.049789 141915.4375 143.08139 859707.125 144.065384 99101.703125 145.060715 835361.375 154.026306 227411.25 154.049088 198034.96875 159.076462 73474.585938 161.091751 318964.75 171.076309 508442.40625 172.037613 232596.328125 172.060135 953081.75 180.04155 72854.882812 182.021057 539516.0 189.051559 43217.726562 189.086823 8636533.0 206.021194 2400775.0 206.041626 32731.382812 207.097382 86070.742188 210.016251 70821.492188 223.047272 121619.34375 224.03154 4934116.5 228.003601 58219.984375 228.026443 1036191.875 241.05806 236181.703125 242.041901 111634.867188 252.026443 117184.234375 269.052948 487299.875 287.063538 4190797.5 287.087616 72481.492188 287.09671 67075.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016346344 PEPMASS=309.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H15N2O8P/c8-6(11)1-5(7(12)13)9-2-4(10)3-17-18(14,15)16/h4-5,9-10H,1-3H2,(H2,8,11)(H,12,13)(H2,14,15,16) INCHIAUX=MMDVNWMWQAPDRS-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346344 SCANS=3317 52.340462 1705.594604 53.277031 1850.152466 61.960709 2380.175293 73.916054 2192.923828 82.486198 1924.836426 86.060623 1957.935669 92.551628 7493.477051 100.076172 19328.146484 120.966339 27775.527344 130.049881 6877.816895 130.269669 2124.547119 138.016235 16083.441406 140.068146 3358.243408 152.031891 6475.170898 155.010025 3233.63623 167.078857 2341.251465 176.00827 4506.736328 183.059662 2083.427734 183.074249 9615.455078 189.086533 3985.857422 194.018692 41169.375 202.023605 7490.203125 203.706497 2184.385498 206.01886 4086.919678 211.068848 40264.753906 211.087128 2311.801514 211.19191 1966.925415 220.018188 1203.412476 220.034302 58682.875 229.079041 35279.761719 250.007675 2417.808594 274.008667 3441.266846 291.034668 16917.621094 292.020233 2763.095947 309.04541 115963.929688 309.082001 3655.994629 END IONS BEGIN IONS TITLE=CCMSLIB00016346345 PEPMASS=288.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H14NO9P/c9-4(3-17-18(14,15)16)2-8-5(7(12)13)1-6(10)11/h4-5,8-9H,1-3H2,(H,10,11)(H,12,13)(H2,14,15,16) INCHIAUX=OENUATBKYLCPRB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:3242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346345 SCANS=3318 52.84116 11265.938477 54.35429 11203.875977 56.050411 11399.28125 60.04052 14145.803711 61.671329 12380.547852 70.596367 12425.509766 74.060638 20096.347656 84.044983 60786.910156 86.024246 55496.496094 88.039917 27744.074219 92.548691 27590.617188 92.554733 39614.929688 95.765533 15440.979492 98.984756 31698.486328 100.039589 105643.304688 100.076187 45781.003906 101.515831 14223.28125 102.055237 58984.324219 108.044868 20903.261719 112.039703 28993.517578 114.055511 40892.34375 118.049896 27088.423828 126.055077 135898.171875 128.034195 279917.34375 130.049911 1981476.125 134.044693 20741.253906 142.049698 81764.140625 144.055801 12920.532227 144.065445 636733.0625 146.044769 470313.84375 148.060394 17474.181641 154.026535 28467.582031 154.050049 36722.949219 155.010132 18255.554688 160.060181 29857.5 162.075943 276425.3125 172.060303 262633.625 173.912964 16386.611328 180.042191 27090.080078 182.021088 51167.121094 190.057541 76537.09375 190.070831 4406045.5 196.757034 15188.711914 198.052444 20053.472656 206.021164 490641.78125 224.014984 13699.915039 224.03157 780935.9375 224.054108 25796.408203 228.026138 102423.414062 242.042252 105919.53125 252.026535 39010.429688 270.036255 24371.689453 288.047516 1138841.0 302.851685 15244.610352 END IONS BEGIN IONS TITLE=CCMSLIB00016346346 PEPMASS=288.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H14NO9P/c9-4(3-17-18(14,15)16)2-8-5(7(12)13)1-6(10)11/h4-5,8-9H,1-3H2,(H,10,11)(H,12,13)(H2,14,15,16) INCHIAUX=OENUATBKYLCPRB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:3310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346346 SCANS=3319 52.4123 16520.042969 57.035049 20485.126953 82.385612 19623.207031 84.045029 76075.492188 86.024117 44981.445312 88.040077 39121.046875 92.553848 29590.644531 98.984444 37120.847656 100.039871 135891.390625 100.075951 55515.65625 102.055153 59525.445312 102.937859 17218.042969 108.044891 27596.957031 112.039726 47346.28125 114.05545 50208.679688 118.04998 60582.105469 118.311432 18680.279297 126.055077 151909.703125 128.034378 384385.71875 129.83078 17182.320312 130.049942 2584694.25 134.045837 20095.013672 135.588425 21691.427734 139.387421 18533.863281 142.050018 64851.128906 144.054123 42966.75 144.065506 801589.25 144.947739 20773.6875 146.044724 561458.875 148.060471 30530.337891 154.0271 45929.441406 154.050262 27034.175781 159.876221 21556.117188 160.060349 40343.789062 162.075806 214111.25 172.060318 338718.46875 182.021149 90476.4375 190.070923 6024263.0 195.281464 20298.285156 197.21019 18226.791016 198.052673 33029.175781 206.021317 653170.8125 210.015884 46124.050781 224.031723 1011159.5 228.026474 83589.53125 242.041626 128313.140625 252.027313 45012.023438 270.036835 54701.703125 288.047699 1446817.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346347 PEPMASS=310.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H14NO9P/c9-4(3-17-18(14,15)16)2-8-5(7(12)13)1-6(10)11/h4-5,8-9H,1-3H2,(H,10,11)(H,12,13)(H2,14,15,16) INCHIAUX=OENUATBKYLCPRB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:3324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346347 SCANS=3320 64.446297 1985.518188 67.450157 2001.693726 83.061096 3090.23999 84.550522 2084.241943 84.927101 1855.546875 86.060593 9282.485352 88.386574 1982.23584 95.060677 15221.506836 96.042633 2803.339111 97.400124 1928.199951 100.076118 3725.031494 110.071442 8370.010742 114.052612 4184.462402 120.96627 52294.382812 120.974342 4613.521484 122.057083 2437.921875 122.07135 7151.818359 124.08709 18761.636719 130.049774 5721.206543 130.770676 2620.544434 133.101562 4200.094727 138.102524 8708.040039 139.000366 24139.267578 140.068176 22497.380859 144.065552 3683.054688 148.087097 9775.020508 150.102448 6249.385254 150.265274 2178.013428 156.077469 2927.393799 166.097275 37922.707031 168.062805 2996.955566 168.113373 9989.729492 176.008392 3970.508057 182.093369 2062.423584 184.108124 35154.203125 190.07135 10713.646484 194.018753 69535.15625 202.024384 3346.031738 212.052719 95239.375 212.102707 54114.023438 218.116806 2332.289307 220.034195 10076.709961 230.063492 50984.703125 230.113373 22254.066406 246.063721 23771.197266 246.112457 3392.079834 264.074127 71319.25 264.120453 5233.774414 274.003998 2526.642822 292.019379 39668.828125 292.067841 24307.287109 310.029449 229202.234375 310.079376 92140.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016346348 PEPMASS=302.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO9P/c10-5(4-18-19(15,16)17)3-9-6(8(13)14)1-2-7(11)12/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H2,15,16,17) INCHIAUX=JEBNAKPMPZMGLF-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346348 SCANS=3321 52.097092 5893.0625 55.00386 5784.308594 55.592541 6859.518066 59.137581 6207.368164 63.477348 6837.403809 67.184097 7754.022949 67.212463 7701.945312 68.050217 23138.283203 68.723328 7550.356445 74.060806 16363.541016 84.045021 93442.5 84.081032 9389.179688 85.028847 11352.521484 87.344688 7333.141602 92.551727 22161.773438 96.044708 30562.658203 98.060463 11543.913086 98.98436 15042.854492 102.055069 16019.448242 102.125137 7128.551758 104.368622 8146.483887 105.71537 8189.929199 112.075928 74410.5625 114.055206 225870.3125 122.060181 24068.251953 130.050018 83518.1875 130.086182 29511.980469 140.059494 17701.607422 140.070557 399638.75 140.079529 7082.841797 142.04985 245873.390625 143.631577 7462.779297 156.065796 12990.082031 158.067749 14460.263672 158.081116 586572.5625 160.060394 125755.6875 168.065613 40641.78125 172.035995 13773.464844 176.092117 55598.554688 186.076004 1448151.625 201.738434 8689.462891 204.086594 1417160.375 214.106064 11734.746094 220.03685 33081.8125 238.047958 12150.59082 256.057739 392436.15625 266.042664 53052.988281 284.052643 19337.181641 302.063202 486268.84375 302.158997 35474.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016346349 PEPMASS=302.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO9P/c10-5(4-18-19(15,16)17)3-9-6(8(13)14)1-2-7(11)12/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H2,15,16,17) INCHIAUX=JEBNAKPMPZMGLF-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346349 SCANS=3322 51.61517 1490.02356 59.61787 2243.653564 70.450256 1877.196289 84.081337 5610.195801 85.084587 7587.704102 92.551537 8978.741211 113.022842 1925.619751 114.055298 5019.711426 124.473648 1905.914307 126.055107 2184.584229 130.086029 4344.159668 140.70134 1838.115112 142.086563 2823.318848 144.065475 60599.0625 160.060089 16698.539062 186.076416 4365.84082 186.112091 2816.158203 186.129807 2169.111084 187.115768 33805.914062 204.069504 4613.055664 204.086487 87816.460938 204.141876 17031.005859 206.02153 2410.233154 214.106308 3080.446045 221.07663 2254.300781 224.031891 7920.126465 234.016708 2563.106689 238.082397 2494.626709 239.087067 7753.600098 242.042511 6759.134766 245.391251 1985.17688 284.108215 11762.658203 284.151825 2431.213623 302.063629 20595.417969 302.119049 31747.179688 302.159576 19668.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016346350 PEPMASS=302.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO9P/c10-5(4-18-19(15,16)17)3-9-6(8(13)14)1-2-7(11)12/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H2,15,16,17) INCHIAUX=JEBNAKPMPZMGLF-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346350 SCANS=3323 52.883629 1494.655151 53.845291 1979.514038 54.791752 1640.373901 67.643188 1919.240967 76.273376 2070.885742 84.081322 4969.920898 85.084763 3500.832764 91.314301 2204.037109 92.548698 2093.76001 92.553619 2753.322266 98.452423 1978.423828 100.979347 1851.265625 103.808029 1922.833374 107.991791 1895.712646 111.622139 2068.493164 114.055168 6943.063477 130.885193 1974.013672 132.065735 2398.594727 142.086273 2998.071533 143.089569 2219.019287 144.065552 64705.671875 149.521088 2005.752563 160.06015 10748.84668 185.896942 2035.101685 186.076096 4091.219971 187.116013 18197.066406 204.069443 2831.053467 204.086487 79019.570312 204.14212 7637.939941 206.021866 5077.23291 221.076675 3378.116943 224.031693 8642.651367 242.042282 3246.144531 284.107391 4749.575195 302.062958 23310.425781 302.118652 20500.453125 302.156921 5610.888184 END IONS BEGIN IONS TITLE=CCMSLIB00016346351 PEPMASS=324.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO9P/c10-5(4-18-19(15,16)17)3-9-6(8(13)14)1-2-7(11)12/h5-6,9-10H,1-4H2,(H,11,12)(H,13,14)(H2,15,16,17) INCHIAUX=JEBNAKPMPZMGLF-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346351 SCANS=3324 54.300362 1533.773315 54.35117 1813.469971 69.989571 2479.089844 92.550621 8737.181641 116.575539 2055.138428 117.084412 2087.357178 120.966293 8737.789062 138.591629 2160.754395 142.050034 2158.584473 186.076462 13497.189453 194.018616 5343.154297 198.072937 2917.694336 204.086655 5060.708496 208.057968 75856.71875 226.068497 41805.332031 244.079544 4834.043457 270.743774 2472.117188 287.449371 2470.29248 288.023926 7960.126465 303.572693 2394.596191 306.034485 73981.359375 324.044617 20005.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016346352 PEPMASS=301.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H17N2O8P/c9-7(12)2-1-6(8(13)14)10-3-5(11)4-18-19(15,16)17/h5-6,10-11H,1-4H2,(H2,9,12)(H,13,14)(H2,15,16,17) INCHIAUX=GSRMPQOHNHDGNA-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346352 SCANS=3325 55.536949 25110.328125 58.431068 26332.634766 66.775597 32639.001953 67.255623 29600.269531 74.060799 206070.40625 80.890121 29808.025391 84.044991 213830.5625 92.547493 58193.375 92.553688 144151.375 104.693329 29380.257812 112.075996 94701.367188 114.055061 348346.84375 130.040497 69264.070312 130.049881 1234890.5 140.07048 592354.5 142.049896 709611.1875 152.357864 34518.757812 156.065948 39051.382812 157.097015 173380.21875 158.081146 134731.46875 168.065536 108230.945312 172.036819 1227186.0 185.09137 60222.34375 186.075958 5770184.0 186.110748 55857.804688 203.102539 750706.8125 228.637848 34363.125 256.058258 61422.566406 263.898041 33240.375 265.301514 35728.96875 266.042328 218857.421875 283.069489 100305.890625 284.051453 57222.265625 301.079254 955095.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346353 PEPMASS=323.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H17N2O8P/c9-7(12)2-1-6(8(13)14)10-3-5(11)4-18-19(15,16)17/h5-6,10-11H,1-4H2,(H2,9,12)(H,13,14)(H2,15,16,17) INCHIAUX=GSRMPQOHNHDGNA-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346353 SCANS=3326 73.86982 2059.048096 92.554077 10593.592773 97.686958 1912.698242 114.055267 3665.027832 120.966217 5741.647461 124.036652 5290.098145 130.049789 7154.498047 133.101196 2587.591309 150.329147 2281.743896 152.031845 4945.086426 156.065872 2709.331543 177.175735 2175.785889 180.062988 13506.604492 185.09166 16803.076172 186.075928 25397.226562 189.063141 2507.42334 194.01918 6598.106445 197.089081 13946.985352 203.102692 6025.020996 207.073502 20781.966797 208.038239 3946.70874 208.057938 83346.03125 225.084274 55656.980469 225.120193 2329.263184 226.068649 12458.756836 243.095413 18101.699219 284.991516 2798.069336 287.040588 9232.783203 288.023987 71590.851562 305.05072 35638.746094 306.034393 36148.808594 323.061401 49787.585938 325.946411 2232.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016346354 PEPMASS=230.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCC(O)COP(=O)(O)O INCHI=InChI=1S/C5H12NO7P/c7-4(1-6-2-5(8)9)3-13-14(10,11)12/h4,6-7H,1-3H2,(H,8,9)(H2,10,11,12) INCHIAUX=YAGVIFWUFFZAMR-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346354 SCANS=3327 60.045132 53038.253906 60.066559 12688.604492 80.202263 12223.238281 80.307411 13655.900391 86.060623 961517.3125 87.748657 14063.680664 88.039879 508702.375 88.045303 19418.044922 92.553223 96856.640625 93.925743 14795.193359 98.984642 21239.851562 102.055367 36411.832031 104.070892 72055.90625 105.770699 15232.180664 114.055199 119813.984375 118.049988 39010.242188 128.80069 16244.348633 132.065536 5732754.0 132.086258 40028.023438 166.026566 47982.898438 184.036865 372879.25 195.381241 18251.09375 212.031876 28567.460938 212.546051 13351.27832 230.018524 28761.728516 230.042206 830264.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346355 PEPMASS=252.024 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCC(O)COP(=O)(O)O INCHI=InChI=1S/C5H12NO7P/c7-4(1-6-2-5(8)9)3-13-14(10,11)12/h4,6-7H,1-3H2,(H,8,9)(H2,10,11,12) INCHIAUX=YAGVIFWUFFZAMR-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346355 SCANS=3328 57.077572 1542.393677 63.69191 2152.052979 73.873833 1605.790527 75.450592 2241.38501 86.060669 2231.215088 86.859619 1842.499878 92.554039 6357.362793 102.699501 2038.150146 105.070328 8344.019531 120.957367 2294.510986 120.966339 65710.4375 120.973671 1546.925781 126.052658 36094.527344 126.091331 3949.195801 132.065552 17652.082031 133.101486 13782.21875 135.101852 2834.144043 154.047394 279067.5625 154.085236 3468.5 164.04335 2016.859375 172.043182 2397.05127 172.057938 59041.722656 172.072006 4066.549072 202.815811 2217.365723 206.019287 3552.469971 206.058044 18745.75 206.155014 1995.86145 209.052094 2093.801758 224.067993 16209.327148 234.013611 51416.984375 250.144409 2194.511719 252.024124 322100.40625 252.139099 17521.320312 252.15889 2049.244385 END IONS BEGIN IONS TITLE=CCMSLIB00016346356 PEPMASS=329.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H21N2O8P/c1-6(2)9(10(15)16)12-8(14)4-11-3-7(13)5-20-21(17,18)19/h6-7,9,11,13H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H2,17,18,19)/t7?,9-/m0/s1 INCHIAUX=KKGHMCUBVSRDBM-NETXQHHPSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346356 SCANS=3329 66.129112 44698.496094 68.050179 47768.789062 72.081482 447774.34375 76.897293 49254.6875 84.081619 288355.09375 86.060638 6188514.0 86.065239 83850.40625 86.068176 89200.421875 92.547112 110168.257812 92.553253 428938.40625 104.070763 141248.078125 113.107712 209161.0 118.086311 704505.75 125.623169 49237.3125 129.102463 415285.6875 130.086319 593273.0 132.065445 144003.484375 141.102097 1244000.875 146.877472 53903.683594 155.118134 562684.25 166.026489 426283.125 167.117905 600638.875 169.096893 105494.226562 175.10675 245213.921875 184.036865 5043005.0 185.128372 1091176.125 187.107513 1230639.25 201.123123 403491.9375 203.138962 81503.210938 212.032211 118177.632812 213.123016 467652.34375 230.042114 507866.75 231.133774 10277492.0 247.110138 51795.800781 249.144867 104324.5 265.094604 1611083.0 283.105103 1820227.25 293.088165 268700.9375 311.100037 530327.375 329.110382 6595126.0 329.256775 89658.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346357 PEPMASS=351.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H21N2O8P/c1-6(2)9(10(15)16)12-8(14)4-11-3-7(13)5-20-21(17,18)19/h6-7,9,11,13H,3-5H2,1-2H3,(H,12,14)(H,15,16)(H2,17,18,19)/t7?,9-/m0/s1 INCHIAUX=KKGHMCUBVSRDBM-NETXQHHPSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346357 SCANS=3330 54.123581 3977.808594 54.639729 5029.581543 62.093441 5681.032715 74.247337 4952.76123 77.269791 5429.891113 81.03714 5449.530273 86.055603 9291.431641 86.060631 151953.140625 87.771599 6463.320801 92.553383 10165.686523 94.34169 5579.51709 104.070824 13122.925781 108.041946 5704.79834 109.72509 5445.645996 120.966377 134189.53125 121.597397 5563.479004 124.036659 10916.878906 126.052673 245997.015625 126.062027 10993.149414 128.968384 6080.85791 130.086792 8704.457031 136.036819 12962.583008 140.068008 7953.140625 141.101807 18541.65625 151.456894 5238.952148 152.068237 19455.699219 154.047394 742208.0625 159.051697 6751.472656 172.057892 257364.75 172.95256 6572.055176 176.992905 10956.424805 185.128525 20628.146484 187.1073 10867.070312 188.007782 15112.897461 197.091064 7539.814453 206.018845 185437.875 207.110443 7874.178711 209.089478 17819.25 213.122925 14512.432617 215.008194 7485.854004 219.08255 27930.1875 223.10463 33131.148438 225.120819 227099.84375 231.133652 158791.125 234.013611 486494.8125 235.105408 12185.15332 249.144485 6451.666992 252.024109 1302657.5 253.115631 1191691.375 261.75174 5587.522461 267.019226 5806.996094 271.12616 644984.375 271.211151 10794.71875 309.983154 12708.839844 327.99231 37606.914062 333.081757 337251.8125 351.092377 2571262.0 351.164062 16871.84375 351.18158 23865.261719 351.236542 10570.341797 END IONS BEGIN IONS TITLE=CCMSLIB00016346358 PEPMASS=310.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H16N3O7P/c13-7(4-19-20(16,17)18)3-11-8(9(14)15)1-6-2-10-5-12-6/h2,5,7-8,11,13H,1,3-4H2,(H,10,12)(H,14,15)(H2,16,17,18) INCHIAUX=QBISBRVWXOOENN-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346358 SCANS=3331 64.424294 43807.191406 68.815727 43247.851562 69.045303 67036.84375 74.060753 82360.015625 81.045372 133006.75 83.06105 606429.75 86.060593 1032791.125 92.554031 56398.367188 93.045418 44854.085938 93.596497 50622.722656 95.060837 1918680.75 95.06694 78930.65625 100.583893 46029.417969 107.060509 220293.21875 109.063744 170567.03125 109.076401 58982.53125 110.071548 1097850.25 111.055489 340133.875 112.087013 167690.6875 119.060638 61083.222656 121.075867 80585.679688 122.071503 735087.4375 124.08699 2044817.625 130.049774 180269.046875 131.931137 47807.410156 133.076355 59059.691406 136.086639 375876.4375 137.070526 66060.125 138.102478 1199277.5 141.687698 53970.28125 148.086868 1518579.25 150.102539 1071722.375 156.076736 333358.375 166.097366 5230455.0 168.076492 145972.09375 168.113037 1377313.375 169.187592 50830.566406 182.091843 63649.59375 184.107925 4914103.5 184.124954 105602.601562 186.12323 368890.9375 194.092453 327866.1875 212.102722 6088668.0 230.113358 2876576.75 246.063446 3268852.0 248.079071 70001.765625 264.074097 8150529.0 292.068787 2178057.25 310.079376 9153443.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346359 PEPMASS=332.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C9H16N3O7P/c13-7(4-19-20(16,17)18)3-11-8(9(14)15)1-6-2-10-5-12-6/h2,5,7-8,11,13H,1,3-4H2,(H,10,12)(H,14,15)(H2,16,17,18) INCHIAUX=QBISBRVWXOOENN-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346359 SCANS=3332 54.893059 3295.817871 55.15044 3066.296387 56.92939 3197.468262 61.300819 2759.056396 62.3629 3291.341553 83.06076 5386.609375 86.060516 11020.302734 92.550301 26661.417969 95.061073 3441.148193 120.96637 31726.378906 122.968773 3516.079346 124.07505 4198.791016 124.087387 7986.46875 133.037201 12646.238281 136.075699 31786.828125 146.068893 9799.362305 150.091568 29969.673828 152.031601 4953.311035 164.106522 4180.831543 166.097458 39436.382812 168.113144 13676.134766 172.083984 5649.013184 174.063873 5000.062012 174.090912 8775.135742 176.00856 6894.509766 178.058823 8609.59082 184.107758 15744.241211 188.078674 9930.389648 190.094711 11963.209961 192.101913 7313.22168 194.018677 29487.460938 194.091599 4767.045898 204.073944 4656.129395 206.089844 81481.554688 210.111908 7589.716309 212.102798 56636.589844 216.074097 18003.804688 227.114563 32698.353516 228.12236 29673.542969 230.113937 15609.321289 232.148331 9312.967773 234.084686 428373.875 234.150345 5533.685547 240.123047 14807.65332 252.068802 8008.023438 252.095169 177414.421875 252.162354 4418.213379 254.137512 5317.412109 268.045898 14055.638672 286.055756 61003.585938 314.050812 278873.4375 314.158264 6262.241211 332.061462 542821.75 332.12915 35942.9375 332.169342 391056.03125 332.211761 5605.758301 END IONS BEGIN IONS TITLE=CCMSLIB00016346360 PEPMASS=272.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H14NO6PS/c9-5(4-14-15(11,12)13)3-8-6-1-2-16-7(6)10/h5-6,8-9H,1-4H2,(H2,11,12,13)/t5?,6-/m0/s1 INCHIAUX=QNFNHAMNZAJJRH-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346360 SCANS=3333 51.482632 4291.842285 56.0504 11662.728516 68.050217 5017.20752 73.01133 20766.242188 74.060692 15975.907227 75.970261 5179.793457 82.065514 12310.011719 90.03791 41535.070312 94.065643 10621.632812 98.984756 18944.089844 100.02195 5599.450684 100.075737 8461.905273 101.005943 13001.581055 101.042236 6323.254883 102.037643 548866.6875 102.043137 5458.896973 112.021637 10969.885742 112.075943 224505.5625 112.083748 10212.351562 113.352676 5258.983887 116.053177 55080.453125 118.032257 25647.841797 126.037857 8008.729004 128.052826 78440.304688 129.036362 5904.646484 130.022385 9075.135742 130.032181 162416.90625 138.036819 10023.104492 144.047745 14315.915039 146.063354 1710078.875 146.087219 10729.59082 153.174255 6138.375 156.047623 97888.0625 174.027115 21239.951172 174.033417 20496.861328 174.058273 3639606.5 174.08931 26164.462891 174.098145 8143.768066 192.042007 100005.617188 201.99144 6395.67334 210.052429 888021.625 226.028732 9314.37207 244.040161 358752.40625 254.024384 89785.023438 272.035034 995237.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346361 PEPMASS=294.017 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H14NO6PS/c9-5(4-14-15(11,12)13)3-8-6-1-2-16-7(6)10/h5-6,8-9H,1-4H2,(H2,11,12,13)/t5?,6-/m0/s1 INCHIAUX=QNFNHAMNZAJJRH-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346361 SCANS=3334 60.09148 7766.191406 60.374142 7118.169434 63.5994 6467.65918 69.77961 8282.891602 73.503502 10466.358398 92.549637 20351.513672 92.555496 13926.964844 102.03746 27549.035156 112.076057 26280.896484 120.966316 767638.75 120.972748 14804.481445 120.975319 20956.599609 123.712173 8849.650391 130.032532 12720.333008 137.997543 10176.844727 138.976624 19142.230469 146.063354 159704.984375 152.014603 9482.760742 156.046982 16692.542969 157.43631 10159.109375 166.029602 32374.251953 174.058334 311967.78125 174.073578 10907.726562 176.991913 15295.260742 178.028946 39952.34375 180.149155 17602.046875 192.068069 19201.294922 196.040268 1947570.5 214.05072 1305399.5 222.211639 8850.480469 232.034073 72570.273438 275.974762 12855.685547 276.0065 740453.1875 294.016815 4268417.5 294.084686 22836.792969 294.266693 14540.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016346362 PEPMASS=286.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO7P/c1-3-6(2)8(9(12)13)10-4-7(11)5-17-18(14,15)16/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)(H2,14,15,16)/t6-,7?,8-/m0/s1 INCHIAUX=HMQKBIBPOSCZJD-PPSBICQBSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346362 SCANS=3335 62.300259 67767.617188 68.587029 79243.96875 69.070671 101265.304688 69.661217 88889.65625 74.060654 219234.734375 75.327133 77517.34375 86.097191 463264.71875 88.039787 203954.078125 91.502083 97359.25 92.191063 76402.507812 98.096916 916168.1875 98.984734 131438.75 106.880798 95230.226562 112.111397 129252.0625 116.107323 587082.375 116.835197 75359.96875 124.112457 237667.078125 142.12262 11849746.0 144.101868 1336950.375 154.025833 197453.390625 160.132858 443859.25 170.117432 179964.265625 188.127975 14068522.0 222.088196 498112.6875 240.099243 13541901.0 286.104675 7157249.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346363 PEPMASS=286.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO7P/c1-3-6(2)8(9(12)13)10-4-7(11)5-17-18(14,15)16/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)(H2,14,15,16)/t6-,7?,8-/m0/s1 INCHIAUX=HMQKBIBPOSCZJD-PPSBICQBSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346363 SCANS=3336 50.219429 1715.596436 51.536251 1836.923218 68.196426 1856.039307 69.070671 5978.158203 71.69162 2233.988037 74.060623 4001.690918 86.097069 32908.648438 88.039917 23882.199219 92.551071 2761.088379 98.096916 83922.632812 112.112198 12022.001953 116.098862 3103.861572 116.107269 85160.71875 124.111771 3837.080811 130.123413 3148.424561 132.101837 5831.705566 133.101227 5175.60791 134.553513 2185.062988 142.111359 4605.55957 142.122604 93292.164062 144.101898 188018.0 158.117294 7498.269043 160.133163 83922.539062 170.11731 18563.958984 188.128006 488731.84375 226.128448 9194.860352 240.099243 109225.828125 240.124481 3063.423096 269.246979 2663.82959 286.104675 124699.84375 286.132294 8471.733398 286.304779 4559.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016346364 PEPMASS=308.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO7P/c1-3-6(2)8(9(12)13)10-4-7(11)5-17-18(14,15)16/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)(H2,14,15,16)/t6-,7?,8-/m0/s1 INCHIAUX=HMQKBIBPOSCZJD-PPSBICQBSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346364 SCANS=3337 58.30294 2464.879883 58.563519 2645.383301 62.183941 2825.562012 71.205467 2792.827148 91.478256 2506.196045 92.549438 5047.260254 92.555367 5995.754395 117.236908 2944.016602 119.849243 2703.424805 120.966171 43669.253906 134.752472 3108.765137 142.122772 29198.041016 176.008545 10034.600586 182.115356 28466.330078 188.128235 36582.164062 194.018951 72151.78125 210.109879 151171.0 210.130096 6104.87207 228.119614 25750.162109 244.072693 3031.058838 262.057556 3338.584961 262.081329 21502.623047 290.075714 37197.515625 308.086456 234214.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016346365 PEPMASS=308.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO7P/c1-3-6(2)8(9(12)13)10-4-7(11)5-17-18(14,15)16/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)(H2,14,15,16)/t6-,7?,8-/m0/s1 INCHIAUX=HMQKBIBPOSCZJD-PPSBICQBSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346365 SCANS=3338 52.962559 1608.974121 54.512341 1662.548584 55.009258 1673.837036 55.707321 1602.026978 62.64957 1635.491089 69.004608 1894.039795 69.15667 1734.452271 69.280487 1736.257202 78.267349 1921.870972 92.551071 7424.309082 96.04258 3404.610107 120.966316 34606.527344 135.618607 2143.519775 142.122528 26039.638672 160.132797 2652.326416 176.008362 7131.376953 182.115234 21621.765625 188.128113 31113.560547 194.018921 63982.207031 196.162033 2224.600586 210.109848 125150.875 210.130219 4651.374512 228.120239 23708.013672 232.434616 2059.138672 242.046204 2203.228516 244.070755 3804.249023 262.081696 17594.791016 290.076172 21626.005859 308.086609 174068.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016346366 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-8(9(13)14)3-1-2-4-11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=RZKLRJHSPAZCKQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346366 SCANS=3339 51.930779 28577.929688 63.358589 23420.296875 66.628967 27373.373047 68.186836 26029.128906 69.543297 23507.560547 69.841377 26726.412109 74.060463 85409.710938 81.424767 28773.265625 82.043373 25935.183594 84.08139 2000366.25 84.085991 40095.707031 86.096901 29345.894531 89.074089 30189.507812 90.260628 29754.345703 92.549454 53208.175781 92.554443 31311.794922 96.080742 48405.488281 98.096642 79587.640625 107.658684 27450.576172 112.076462 40492.675781 114.091461 93324.007812 114.189583 29210.056641 122.096291 73992.429688 124.111923 106741.414062 128.070328 90484.789062 130.076981 53013.738281 130.086258 665790.875 140.106888 361071.625 141.102966 37156.410156 142.086273 783454.625 158.117615 163021.578125 167.117111 40935.882812 168.101913 83828.148438 172.036911 240621.578125 185.128418 363437.4375 186.112305 4511382.0 203.138931 1790616.625 203.158325 56765.4375 204.123032 71657.851562 220.073227 427011.09375 221.148666 249529.46875 225.380661 33089.757812 238.060715 59802.445312 238.083755 758008.875 245.57135 39988.929688 265.093781 88823.453125 266.079529 74756.039062 283.07373 69957.875 283.104858 1345102.625 284.089508 459855.125 301.11554 4146268.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346367 PEPMASS=301.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-8(9(13)14)3-1-2-4-11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=RZKLRJHSPAZCKQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346367 SCANS=3340 51.203991 1785.265991 52.643509 1780.396362 62.18483 1858.114624 70.065826 3435.638428 74.060707 2607.282227 82.065376 2897.938477 84.08136 91783.875 85.064919 3791.039307 86.097054 14420.678711 92.553062 9142.298828 96.081451 3188.89917 98.096779 11598.537109 107.067207 2371.171143 112.075829 3321.565186 114.091507 13449.255859 115.416847 2097.7229 124.112244 25178.71875 128.062057 3553.410156 128.070724 46850.617188 129.1026 3188.966064 130.086304 35886.027344 140.106689 3425.451416 141.065536 3184.465332 141.139084 3214.478027 142.086197 134234.390625 147.112152 2210.749268 156.101669 14146.305664 158.117462 30344.525391 167.117584 3789.323975 168.101608 23831.789062 168.113693 3884.788574 172.036377 7242.365234 185.128235 44765.695312 186.11232 135079.609375 186.129517 4183.792969 198.123337 6359.881348 203.119278 4703.436523 203.13884 178138.8125 203.15863 5368.625977 216.135162 5426.149414 220.073074 7484.569336 221.149368 10050.84375 238.083481 8073.313965 244.473633 2320.617432 265.117035 3435.34375 283.076874 4036.540283 283.102448 22164.578125 283.133087 12434.439453 284.088531 9870.893555 301.115356 174795.3125 301.170807 6232.430664 301.223053 22400.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016346368 PEPMASS=323.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-8(9(13)14)3-1-2-4-11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=RZKLRJHSPAZCKQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346368 SCANS=3341 70.533417 1757.968262 74.712357 2029.462036 92.553482 9494.051758 107.816841 2519.137695 114.052528 3473.125732 118.204063 2025.415894 120.966431 11958.665039 126.878738 2349.35498 130.725143 1990.023438 134.238312 2320.608154 152.068085 5796.854004 158.240707 1968.26001 176.008652 2272.187988 186.112885 8975.642578 194.019104 15809.785156 197.12648 14532.241211 203.139771 3935.638184 207.109879 7544.135254 208.094238 6042.931152 225.120728 94256.851562 243.130325 10461.879883 287.075287 3681.717285 305.086853 43317.023438 313.146027 2401.740723 323.097382 86524.570312 323.179962 2461.169678 END IONS BEGIN IONS TITLE=CCMSLIB00016346369 PEPMASS=323.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-8(9(13)14)3-1-2-4-11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=RZKLRJHSPAZCKQ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346369 SCANS=3342 51.774342 2016.22644 57.481331 1760.521118 62.199329 2217.962646 81.451759 2325.978027 84.081268 4312.527832 92.548714 2681.192139 92.553452 4262.882324 96.042351 2213.208984 114.052834 9441.05957 115.116257 2092.864258 120.966248 25315.908203 127.761757 2649.641357 133.101105 5104.484863 142.08609 4323.604004 152.068314 9718.927734 174.091232 5854.039062 176.007996 6256.659668 186.111816 16963.832031 194.018799 35586.652344 197.126251 27367.363281 203.139282 4416.754395 207.110596 14072.688477 208.094635 8029.679688 221.148895 3281.444824 225.103271 2417.029297 225.120697 158179.28125 243.131653 23484.664062 287.076782 6236.318359 305.086823 70849.125 306.184967 2637.986816 323.097534 186379.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346370 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-4-2-1-3-8(9(13)14)11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=NHXKVYOGJFXCOV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346370 SCANS=3343 51.930779 28577.929688 63.358589 23420.296875 66.628967 27373.373047 68.186836 26029.128906 69.543297 23507.560547 69.841377 26726.412109 74.060463 85409.710938 81.424767 28773.265625 82.043373 25935.183594 84.08139 2000366.25 84.085991 40095.707031 86.096901 29345.894531 89.074089 30189.507812 90.260628 29754.345703 92.549454 53208.175781 92.554443 31311.794922 96.080742 48405.488281 98.096642 79587.640625 107.658684 27450.576172 112.076462 40492.675781 114.091461 93324.007812 114.189583 29210.056641 122.096291 73992.429688 124.111923 106741.414062 128.070328 90484.789062 130.076981 53013.738281 130.086258 665790.875 140.106888 361071.625 141.102966 37156.410156 142.086273 783454.625 158.117615 163021.578125 167.117111 40935.882812 168.101913 83828.148438 172.036911 240621.578125 185.128418 363437.4375 186.112305 4511382.0 203.138931 1790616.625 203.158325 56765.4375 204.123032 71657.851562 220.073227 427011.09375 221.148666 249529.46875 225.380661 33089.757812 238.060715 59802.445312 238.083755 758008.875 245.57135 39988.929688 265.093781 88823.453125 266.079529 74756.039062 283.07373 69957.875 283.104858 1345102.625 284.089508 459855.125 301.11554 4146268.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346371 PEPMASS=301.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-4-2-1-3-8(9(13)14)11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=NHXKVYOGJFXCOV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346371 SCANS=3344 51.203991 1785.265991 52.643509 1780.396362 62.18483 1858.114624 70.065826 3435.638428 74.060707 2607.282227 82.065376 2897.938477 84.08136 91783.875 85.064919 3791.039307 86.097054 14420.678711 92.553062 9142.298828 96.081451 3188.89917 98.096779 11598.537109 107.067207 2371.171143 112.075829 3321.565186 114.091507 13449.255859 115.416847 2097.7229 124.112244 25178.71875 128.062057 3553.410156 128.070724 46850.617188 129.1026 3188.966064 130.086304 35886.027344 140.106689 3425.451416 141.065536 3184.465332 141.139084 3214.478027 142.086197 134234.390625 147.112152 2210.749268 156.101669 14146.305664 158.117462 30344.525391 167.117584 3789.323975 168.101608 23831.789062 168.113693 3884.788574 172.036377 7242.365234 185.128235 44765.695312 186.11232 135079.609375 186.129517 4183.792969 198.123337 6359.881348 203.119278 4703.436523 203.13884 178138.8125 203.15863 5368.625977 216.135162 5426.149414 220.073074 7484.569336 221.149368 10050.84375 238.083481 8073.313965 244.473633 2320.617432 265.117035 3435.34375 283.076874 4036.540283 283.102448 22164.578125 283.133087 12434.439453 284.088531 9870.893555 301.115356 174795.3125 301.170807 6232.430664 301.223053 22400.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016346372 PEPMASS=323.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-4-2-1-3-8(9(13)14)11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=NHXKVYOGJFXCOV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346372 SCANS=3345 70.533417 1757.968262 74.712357 2029.462036 92.553482 9494.051758 107.816841 2519.137695 114.052528 3473.125732 118.204063 2025.415894 120.966431 11958.665039 126.878738 2349.35498 130.725143 1990.023438 134.238312 2320.608154 152.068085 5796.854004 158.240707 1968.26001 176.008652 2272.187988 186.112885 8975.642578 194.019104 15809.785156 197.12648 14532.241211 203.139771 3935.638184 207.109879 7544.135254 208.094238 6042.931152 225.120728 94256.851562 243.130325 10461.879883 287.075287 3681.717285 305.086853 43317.023438 313.146027 2401.740723 323.097382 86524.570312 323.179962 2461.169678 END IONS BEGIN IONS TITLE=CCMSLIB00016346373 PEPMASS=323.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O7P/c10-4-2-1-3-8(9(13)14)11-5-7(12)6-18-19(15,16)17/h7-8,11-12H,1-6,10H2,(H,13,14)(H2,15,16,17) INCHIAUX=NHXKVYOGJFXCOV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346373 SCANS=3346 51.774342 2016.22644 57.481331 1760.521118 62.199329 2217.962646 81.451759 2325.978027 84.081268 4312.527832 92.548714 2681.192139 92.553452 4262.882324 96.042351 2213.208984 114.052834 9441.05957 115.116257 2092.864258 120.966248 25315.908203 127.761757 2649.641357 133.101105 5104.484863 142.08609 4323.604004 152.068314 9718.927734 174.091232 5854.039062 176.007996 6256.659668 186.111816 16963.832031 194.018799 35586.652344 197.126251 27367.363281 203.139282 4416.754395 207.110596 14072.688477 208.094635 8029.679688 221.148895 3281.444824 225.103271 2417.029297 225.120697 158179.28125 243.131653 23484.664062 287.076782 6236.318359 305.086823 70849.125 306.184967 2637.986816 323.097534 186379.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346374 PEPMASS=304.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO7PS/c1-18-3-2-7(8(11)12)9-4-6(10)5-16-17(13,14)15/h6-7,9-10H,2-5H2,1H3,(H,11,12)(H2,13,14,15)/t6?,7-/m0/s1 INCHIAUX=TVRSGGSPBHSRHX-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346374 SCANS=3347 50.46323 9933.229492 51.5205 26967.486328 52.012569 10668.857422 52.275478 11488.450195 52.512531 23960.763672 56.05056 54551.441406 57.03476 12513.835938 61.011341 191215.453125 66.58783 10469.780273 68.050621 53137.28125 70.065903 29808.132812 74.060707 74848.695312 75.027184 27652.535156 82.065697 82559.398438 84.044922 16716.984375 84.081139 33616.820312 85.029083 31288.796875 86.060608 63063.90625 87.026817 170066.4375 88.039864 1805531.375 89.042976 14245.470703 92.550148 37587.882812 94.065643 157667.703125 98.984421 75671.054688 102.037567 17462.246094 102.05529 49199.535156 104.053268 128528.703125 105.000771 26494.087891 105.037247 49120.359375 112.075974 3200823.5 114.055229 304520.09375 116.053238 29346.496094 128.070755 29371.099609 130.049728 66602.445312 130.069138 23774.945312 130.086227 237024.078125 132.065643 19165.890625 133.011169 43045.398438 133.031784 6186954.5 134.062958 17635.345703 140.070618 127778.492188 142.068527 99783.773438 146.062881 37041.546875 150.058243 49304.238281 154.026123 28349.488281 155.0103 39855.804688 158.067505 26602.572266 158.08107 1265454.625 160.043457 26629.130859 160.052246 12783.455078 160.078934 3761890.25 162.04422 22325.292969 162.058182 692642.125 162.072021 21080.310547 172.035782 15316.095703 176.073975 15355.630859 177.110306 11680.295898 178.054626 21608.076172 178.089462 1032486.25 188.073837 415126.65625 191.110321 14368.152344 192.04184 606215.1875 206.043854 106968.039062 206.053467 81894.296875 206.069382 207949.53125 206.084412 14146034.0 206.125137 77259.773438 209.999969 23381.882812 210.010605 68675.875 210.052368 10362349.0 224.094849 71378.132812 256.056854 26237.349609 258.055725 1359351.75 286.050964 76796.789062 303.989532 42951.996094 304.061035 5814288.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346375 PEPMASS=304.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO7PS/c1-18-3-2-7(8(11)12)9-4-6(10)5-16-17(13,14)15/h6-7,9-10H,2-5H2,1H3,(H,11,12)(H2,13,14,15)/t6?,7-/m0/s1 INCHIAUX=TVRSGGSPBHSRHX-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346375 SCANS=3348 53.383228 24281.949219 56.05022 29137.908203 62.0135 26546.392578 62.1399 27521.923828 63.094509 27753.6875 64.669083 27308.111328 67.452042 25019.791016 73.011253 58566.160156 74.060577 101800.328125 82.065628 57714.988281 90.03775 89991.109375 92.548767 65273.210938 92.55481 74347.226562 94.065697 43759.519531 98.984619 45040.136719 100.021927 32876.554688 102.030891 39027.402344 102.037582 683847.1875 102.055496 218051.859375 103.224731 26040.400391 112.075867 621461.6875 114.037437 82709.46875 114.055008 120893.476562 116.053253 43260.597656 121.915291 29149.347656 128.05278 164578.703125 130.032028 122694.328125 132.048508 37107.429688 133.031891 34133.632812 134.063431 158909.75 138.036819 39363.648438 138.449417 28643.203125 144.047562 206794.421875 146.063309 4019773.25 155.010117 32751.587891 156.047821 106603.34375 158.063766 31106.734375 162.058105 814215.375 172.096451 43383.339844 174.058151 788191.5625 176.072418 54449.75 188.073883 776345.375 188.090866 45127.730469 192.041824 303741.5625 206.084351 9268447.0 210.036774 35838.539062 210.052338 2265769.75 224.093277 32749.953125 244.039764 552655.5 254.024261 103478.828125 286.050812 37707.359375 304.060974 3389913.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346376 PEPMASS=326.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO7PS/c1-18-3-2-7(8(11)12)9-4-6(10)5-16-17(13,14)15/h6-7,9-10H,2-5H2,1H3,(H,11,12)(H2,13,14,15)/t6?,7-/m0/s1 INCHIAUX=TVRSGGSPBHSRHX-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346376 SCANS=3349 56.57058 2124.194336 70.721252 2524.456299 81.932793 2209.177734 88.039726 4702.52832 90.439873 2683.969971 92.553864 18981.601562 100.416763 2542.500244 107.699966 2480.375732 112.075928 10623.62207 120.966301 53167.25 127.018806 12249.09668 133.031845 19851.490234 141.966202 2604.168457 152.067917 4011.60498 152.314468 2558.875488 155.013702 21450.777344 158.081573 3654.017578 160.078522 14661.319336 176.007996 4078.2146 188.525742 2962.755615 194.018906 56482.765625 200.071411 75627.226562 206.084488 48871.882812 214.023865 4108.390625 228.066238 319040.125 232.034546 37337.40625 246.076675 81510.140625 246.189377 2973.536377 266.583649 2934.036621 280.038116 5059.547363 308.032349 83425.546875 326.04303 416839.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016346377 PEPMASS=326.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO7PS/c1-18-3-2-7(8(11)12)9-4-6(10)5-16-17(13,14)15/h6-7,9-10H,2-5H2,1H3,(H,11,12)(H2,13,14,15)/t6?,7-/m0/s1 INCHIAUX=TVRSGGSPBHSRHX-MLWJPKLSSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346377 SCANS=3350 57.06255 6645.949707 74.060944 9860.292969 90.197113 7744.964844 90.706551 8230.4375 92.553101 32158.884766 102.037552 30098.037109 102.054893 7655.742188 112.075821 23194.240234 120.957298 14420.418945 120.966316 512833.78125 120.975349 19025.951172 126.664703 7225.918457 128.219818 6859.117676 136.091034 7399.512207 144.047562 17274.84375 146.063354 359344.375 146.074966 17413.322266 151.349472 6899.736328 152.672577 9318.912109 159.04982 11462.010742 162.058029 25164.228516 164.073029 15203.750977 170.025192 9061.380859 174.058533 26311.205078 176.992325 10641.446289 188.073853 64058.808594 196.040283 136547.015625 198.05574 28489.498047 206.084442 831102.875 210.056564 14167.294922 214.024506 16721.777344 214.05069 25841.166016 224.095078 44501.71875 228.066269 2099903.25 232.03392 66057.398438 246.076889 821518.375 276.006927 32636.0625 294.017273 110233.625 307.996613 16239.000977 308.03244 447224.59375 326.04306 2421461.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N2O7P/c9-7(8(12)13)2-1-3-10-4-6(11)5-17-18(14,15)16/h6-7,10-11H,1-5,9H2,(H,12,13)(H2,14,15,16) INCHIAUX=PHBHKPQJAYWSOG-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346378 SCANS=3351 51.135639 1823.857666 53.373611 1986.254517 55.80125 1831.606934 56.245449 1733.678467 59.87167 1875.88208 66.774612 2217.349365 70.06588 73182.703125 74.06086 25591.095703 82.065811 2152.87085 92.551613 21253.330078 100.076202 17120.476562 108.08107 2999.804932 111.091743 2312.969727 111.967178 2288.776123 114.091797 2851.179443 115.086487 9537.22168 116.063087 4441.126953 116.070831 69201.953125 116.106667 2133.682617 125.107033 2253.209717 126.091331 54082.644531 127.086609 42672.511719 128.060791 5030.868652 128.070602 130931.359375 128.078033 2244.193115 141.102264 11799.048828 142.086014 5602.690918 144.101715 8264.351562 153.101944 28669.292969 154.085999 8710.666992 171.112595 215257.796875 172.036972 58754.367188 172.096619 643651.1875 172.126694 3891.922852 189.122818 16052.879883 190.106888 7978.655273 206.05751 37437.433594 207.133789 8287.303711 224.067978 181773.671875 251.078644 33072.460938 252.0625 11624.969727 269.058624 4567.391113 269.089325 176151.40625 270.073364 212809.078125 287.100037 210392.40625 287.133789 12389.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016346379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N2O7P/c9-7(8(12)13)2-1-3-10-4-6(11)5-17-18(14,15)16/h6-7,10-11H,1-5,9H2,(H,12,13)(H2,14,15,16) INCHIAUX=PHBHKPQJAYWSOG-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346379 SCANS=3352 70.062187 49785.574219 70.065872 1005769.75 74.06076 412913.625 74.457626 33169.832031 82.065811 52978.046875 82.154121 34033.699219 92.551392 78914.648438 99.092209 49715.75 99.217743 41156.265625 100.075981 153086.28125 102.055222 52683.78125 111.092033 37899.105469 115.087059 130533.414062 116.070869 1318082.0 126.091454 489865.625 126.969521 34766.210938 127.086739 429106.59375 128.070679 1150290.5 128.077667 22682.751953 138.871262 37344.136719 141.102097 102226.539062 142.086319 63967.226562 144.102219 70359.65625 153.102203 274541.65625 154.085876 96169.398438 162.102219 41021.617188 171.112671 2676605.0 172.036865 995590.625 172.096664 6234488.0 187.371307 36946.382812 189.123352 290705.5 190.107376 66261.828125 206.057556 451665.875 207.134064 88730.578125 224.068085 1773920.125 224.085236 29996.220703 251.079025 580920.0625 252.062195 97767.46875 269.058899 48707.566406 269.089508 2420401.5 269.119476 87440.90625 270.073364 2103227.25 287.099945 2870321.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346380 PEPMASS=309.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N2O7P/c9-7(8(12)13)2-1-3-10-4-6(11)5-17-18(14,15)16/h6-7,10-11H,1-5,9H2,(H,12,13)(H2,14,15,16) INCHIAUX=PHBHKPQJAYWSOG-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346380 SCANS=3353 53.679569 1807.347412 58.871078 1859.365601 63.599442 1849.347168 63.74976 1956.484375 65.41629 1841.243286 70.065582 4708.422852 74.060669 3048.656494 84.081009 2422.66626 87.689972 2097.757324 92.552849 3579.823486 96.042526 10937.371094 99.586143 2077.107666 110.071297 3739.49585 114.052917 6614.508789 116.070702 3708.714355 120.966301 97717.28125 120.972847 1545.568115 124.08683 3483.926025 127.086533 4533.806152 128.070526 6593.827637 133.101501 3519.381836 136.926163 2040.783569 138.05249 58382.667969 138.97641 3726.949707 144.10112 4683.359375 148.087524 3056.643555 149.068756 3046.039551 150.052063 2601.694092 153.101547 2449.290771 163.08403 8198.902344 166.096939 6803.351074 168.113831 3524.6875 171.112778 23804.701172 172.09668 60323.554688 172.110703 4395.486328 175.08432 9376.817383 176.008453 13987.978516 176.991837 2868.281006 183.109924 5391.62207 184.108276 8039.360352 189.122864 4058.801758 190.107422 4108.742188 193.068848 2586.77832 193.094803 153252.171875 193.108353 3001.401367 194.018814 128322.554688 194.078659 79444.09375 196.574371 2581.957764 197.166138 2197.529785 201.674316 2211.193359 207.134277 2915.125977 211.105133 223936.9375 212.088303 7337.476562 212.103683 7830.855469 229.115707 24546.333984 230.114487 3285.406006 246.06395 5033.433105 264.072784 13375.254883 267.379089 2281.526123 273.032318 4662.675781 273.060699 70155.039062 274.044434 7101.10498 291.071259 269294.71875 292.056488 12726.850586 309.081604 132522.34375 310.079346 21253.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016346381 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N2O7P/c9-3-1-2-7(8(12)13)10-4-6(11)5-17-18(14,15)16/h6-7,10-11H,1-5,9H2,(H,12,13)(H2,14,15,16) INCHIAUX=DDQFOHUYIIBVRV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346381 SCANS=3354 51.135639 1823.857666 53.373611 1986.254517 55.80125 1831.606934 56.245449 1733.678467 59.87167 1875.88208 66.774612 2217.349365 70.06588 73182.703125 74.06086 25591.095703 82.065811 2152.87085 92.551613 21253.330078 100.076202 17120.476562 108.08107 2999.804932 111.091743 2312.969727 111.967178 2288.776123 114.091797 2851.179443 115.086487 9537.22168 116.063087 4441.126953 116.070831 69201.953125 116.106667 2133.682617 125.107033 2253.209717 126.091331 54082.644531 127.086609 42672.511719 128.060791 5030.868652 128.070602 130931.359375 128.078033 2244.193115 141.102264 11799.048828 142.086014 5602.690918 144.101715 8264.351562 153.101944 28669.292969 154.085999 8710.666992 171.112595 215257.796875 172.036972 58754.367188 172.096619 643651.1875 172.126694 3891.922852 189.122818 16052.879883 190.106888 7978.655273 206.05751 37437.433594 207.133789 8287.303711 224.067978 181773.671875 251.078644 33072.460938 252.0625 11624.969727 269.058624 4567.391113 269.089325 176151.40625 270.073364 212809.078125 287.100037 210392.40625 287.133789 12389.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016346382 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N2O7P/c9-3-1-2-7(8(12)13)10-4-6(11)5-17-18(14,15)16/h6-7,10-11H,1-5,9H2,(H,12,13)(H2,14,15,16) INCHIAUX=DDQFOHUYIIBVRV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346382 SCANS=3355 70.062187 49785.574219 70.065872 1005769.75 74.06076 412913.625 74.457626 33169.832031 82.065811 52978.046875 82.154121 34033.699219 92.551392 78914.648438 99.092209 49715.75 99.217743 41156.265625 100.075981 153086.28125 102.055222 52683.78125 111.092033 37899.105469 115.087059 130533.414062 116.070869 1318082.0 126.091454 489865.625 126.969521 34766.210938 127.086739 429106.59375 128.070679 1150290.5 128.077667 22682.751953 138.871262 37344.136719 141.102097 102226.539062 142.086319 63967.226562 144.102219 70359.65625 153.102203 274541.65625 154.085876 96169.398438 162.102219 41021.617188 171.112671 2676605.0 172.036865 995590.625 172.096664 6234488.0 187.371307 36946.382812 189.123352 290705.5 190.107376 66261.828125 206.057556 451665.875 207.134064 88730.578125 224.068085 1773920.125 224.085236 29996.220703 251.079025 580920.0625 252.062195 97767.46875 269.058899 48707.566406 269.089508 2420401.5 269.119476 87440.90625 270.073364 2103227.25 287.099945 2870321.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346383 PEPMASS=309.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N2O7P/c9-3-1-2-7(8(12)13)10-4-6(11)5-17-18(14,15)16/h6-7,10-11H,1-5,9H2,(H,12,13)(H2,14,15,16) INCHIAUX=DDQFOHUYIIBVRV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346383 SCANS=3356 53.679569 1807.347412 58.871078 1859.365601 63.599442 1849.347168 63.74976 1956.484375 65.41629 1841.243286 70.065582 4708.422852 74.060669 3048.656494 84.081009 2422.66626 87.689972 2097.757324 92.552849 3579.823486 96.042526 10937.371094 99.586143 2077.107666 110.071297 3739.49585 114.052917 6614.508789 116.070702 3708.714355 120.966301 97717.28125 120.972847 1545.568115 124.08683 3483.926025 127.086533 4533.806152 128.070526 6593.827637 133.101501 3519.381836 136.926163 2040.783569 138.05249 58382.667969 138.97641 3726.949707 144.10112 4683.359375 148.087524 3056.643555 149.068756 3046.039551 150.052063 2601.694092 153.101547 2449.290771 163.08403 8198.902344 166.096939 6803.351074 168.113831 3524.6875 171.112778 23804.701172 172.09668 60323.554688 172.110703 4395.486328 175.08432 9376.817383 176.008453 13987.978516 176.991837 2868.281006 183.109924 5391.62207 184.108276 8039.360352 189.122864 4058.801758 190.107422 4108.742188 193.068848 2586.77832 193.094803 153252.171875 193.108353 3001.401367 194.018814 128322.554688 194.078659 79444.09375 196.574371 2581.957764 197.166138 2197.529785 201.674316 2211.193359 207.134277 2915.125977 211.105133 223936.9375 212.088303 7337.476562 212.103683 7830.855469 229.115707 24546.333984 230.114487 3285.406006 246.06395 5033.433105 264.072784 13375.254883 267.379089 2281.526123 273.032318 4662.675781 273.060699 70155.039062 274.044434 7101.10498 291.071259 269294.71875 292.056488 12726.850586 309.081604 132522.34375 310.079346 21253.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016346384 PEPMASS=320.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H18NO7P/c14-10(8-20-21(17,18)19)7-13-11(12(15)16)6-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2,(H,15,16)(H2,17,18,19) INCHIAUX=AOHJGPUGOANJEU-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346384 SCANS=3357 50.677841 6581.412598 51.886139 5760.868652 55.52726 21918.650391 56.05032 12510.991211 74.0606 34617.769531 76.642677 8298.058594 77.039787 10390.652344 86.060654 22818.367188 87.656693 7304.417969 91.054543 114360.484375 91.059334 7792.400879 92.552307 33772.167969 98.98497 33737.667969 99.836121 8504.054688 103.054649 63848.289062 105.070053 137718.609375 107.049408 43769.710938 115.054222 19890.167969 117.05777 33043.828125 117.070869 16460.658203 118.065742 11380.316406 119.073273 47128.183594 120.080902 520137.65625 129.069855 62252.382812 130.050156 83008.984375 130.065018 147257.40625 131.049133 148471.15625 131.075241 14246.147461 131.085251 77018.257812 132.080765 2386011.25 134.096268 79266.71875 141.069214 19558.492188 143.072815 30111.048828 146.096298 190463.046875 149.059784 49574.03125 150.091446 77427.164062 154.026382 27175.607422 155.010666 16711.966797 158.096313 516090.5625 158.109665 17430.158203 159.080246 14745.239258 160.075287 15874.557617 162.090897 12889.69043 166.086456 29875.753906 176.066467 16260.712891 176.074799 52174.878906 176.106873 7546066.5 176.131638 35991.84375 176.13887 41462.941406 178.086075 706903.5625 192.101944 93045.710938 194.103806 6108.687988 194.117554 269063.78125 194.135544 13887.956055 204.101807 176970.359375 222.054855 16154.141602 222.067032 68149.101562 222.076187 50095.011719 222.112244 8710125.0 222.147461 39259.839844 222.157639 56821.46875 240.123062 31836.955078 256.073029 240088.59375 274.022461 29301.736328 274.083527 4082484.0 302.079102 25929.275391 320.088959 2350306.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346385 PEPMASS=342.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H18NO7P/c14-10(8-20-21(17,18)19)7-13-11(12(15)16)6-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2,(H,15,16)(H2,17,18,19) INCHIAUX=AOHJGPUGOANJEU-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346385 SCANS=3358 51.380741 1973.455811 57.057072 2193.279053 59.836048 1971.018311 89.489304 2065.205322 92.55204 10371.555664 96.042793 2664.066162 109.024208 2222.303223 111.067879 2493.349121 120.966263 31022.988281 132.080765 7846.652344 133.032028 5420.077637 133.101105 13139.890625 176.008331 4135.708008 176.10672 30917.248047 194.018997 34877.394531 194.116623 2217.58374 209.044525 6819.823242 209.934372 2388.380371 210.979874 2198.783691 216.099518 34284.558594 222.112 34418.054688 244.094116 166434.90625 248.068268 5373.12207 262.104584 50907.085938 266.077972 5428.209961 278.055939 6231.896484 290.53006 2431.732178 296.066833 13477.549805 296.124664 12769.030273 324.060242 38383.585938 342.070862 172914.0625 342.13504 4721.341797 END IONS BEGIN IONS TITLE=CCMSLIB00016346386 PEPMASS=270.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CC(O)COP(=O)(O)O INCHI=InChI=1S/C8H16NO7P/c10-6(5-16-17(13,14)15)4-9-3-1-2-7(9)8(11)12/h6-7,10H,1-5H2,(H,11,12)(H2,13,14,15) INCHIAUX=OYLLBWXGFLMXJS-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346386 SCANS=3359 51.67765 69681.203125 57.095169 79974.382812 62.71167 79439.96875 63.92445 76893.6875 69.662399 95479.21875 70.065903 213219.734375 72.324333 108279.078125 78.655022 81672.554688 79.479721 81268.445312 92.552643 404921.21875 100.07621 633627.5 104.049423 100018.664062 104.220573 102540.523438 108.081001 103308.054688 109.756248 92768.171875 120.692993 113851.828125 126.091438 1941654.875 128.06102 198974.46875 128.070648 4360346.0 142.086121 224110.609375 144.102463 266460.09375 154.085938 360267.40625 172.096649 22530708.0 206.057877 826130.75 224.03566 120687.0 224.068069 5877361.5 227.162277 94602.21875 252.063293 256911.921875 270.050171 156416.578125 270.073334 10916381.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346387 PEPMASS=292.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CC(O)COP(=O)(O)O INCHI=InChI=1S/C8H16NO7P/c10-6(5-16-17(13,14)15)4-9-3-1-2-7(9)8(11)12/h6-7,10H,1-5H2,(H,11,12)(H2,13,14,15) INCHIAUX=OYLLBWXGFLMXJS-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346387 SCANS=3360 54.496609 1810.134155 58.903 2347.196777 59.82188 1759.02478 60.224281 1798.226074 67.097198 2056.808838 76.81572 1971.841187 84.081192 2139.333984 100.075722 3175.923096 108.081123 5195.26416 113.059464 2189.064209 114.369667 2454.335693 116.941521 2277.16748 120.96582 3920.945801 126.091393 20455.132812 128.070679 23231.972656 140.970947 2019.084961 142.087265 3632.5625 143.898499 2319.979004 144.101822 84185.242188 144.11145 1428.273193 150.052399 13205.300781 154.086212 8504.475586 166.083817 4920.20752 172.01326 5688.96582 172.096619 217185.21875 172.112228 2159.458984 176.992111 3377.339111 194.07869 733883.1875 212.089188 43013.433594 228.03981 12541.552734 233.048584 2340.92041 246.049545 26113.810547 274.044708 156594.6875 275.223236 2489.580566 292.055206 424636.875 297.799744 2731.692139 END IONS BEGIN IONS TITLE=CCMSLIB00016346388 PEPMASS=260.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C6H14NO8P/c8-2-5(6(10)11)7-1-4(9)3-15-16(12,13)14/h4-5,7-9H,1-3H2,(H,10,11)(H2,12,13,14) INCHIAUX=CXROPPARJAEXNM-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346388 SCANS=3361 60.045181 45792.976562 68.050453 12851.706055 70.066017 31317.800781 72.045143 120598.898438 86.060753 30751.044922 88.039726 85172.210938 88.075867 18451.195312 90.055603 109598.5 92.549278 36241.648438 92.555603 21184.402344 96.054169 12014.292969 98.060509 183912.609375 98.984497 25947.390625 100.039749 27431.068359 106.050163 22647.699219 114.055511 19734.166016 116.070847 1640688.625 118.041283 22185.757812 118.050041 745954.9375 118.058777 20540.107422 132.065521 58713.265625 134.081177 176106.140625 144.065491 903309.6875 162.04808 57491.414062 162.075943 7637949.0 162.09848 33563.296875 162.104172 50198.917969 196.018509 19813.142578 196.036697 286734.25 214.047302 927993.4375 242.043106 82560.796875 260.052704 1763224.875 283.334961 12568.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016346389 PEPMASS=282.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C6H14NO8P/c8-2-5(6(10)11)7-1-4(9)3-15-16(12,13)14/h4-5,7-9H,1-3H2,(H,10,11)(H2,12,13,14) INCHIAUX=CXROPPARJAEXNM-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346389 SCANS=3362 51.29031 1511.491577 52.859112 2025.234009 70.07489 1888.744507 70.324387 1891.46875 77.427849 1851.245728 81.614479 1829.682251 86.456573 1649.725464 92.552116 1972.763794 120.966293 10436.948242 133.101044 14686.331055 154.046936 4693.398438 156.063019 10509.711914 162.075943 10109.238281 184.058075 50930.125 202.068497 21606.5625 252.023666 7129.57959 264.024261 11907.544922 282.034454 81538.1875 282.222748 2700.345215 282.490082 2349.741943 END IONS BEGIN IONS TITLE=CCMSLIB00016346390 PEPMASS=274.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO8P/c1-4(9)6(7(11)12)8-2-5(10)3-16-17(13,14)15/h4-6,8-10H,2-3H2,1H3,(H,11,12)(H2,13,14,15) INCHIAUX=JBWKPZOMWAKROB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346390 SCANS=3363 56.05043 8503.878906 68.050423 7510.807129 70.065773 12440.813477 70.077789 3929.742676 74.060753 11306.399414 78.121841 4460.306152 82.065681 20278.119141 83.059196 4065.081543 84.081238 9003.019531 86.060692 65356.0625 87.316071 4195.431152 88.039886 36066.832031 92.548508 5341.23877 92.55352 9271.960938 98.984322 9924.994141 99.246727 4797.237305 99.614433 5316.76416 100.076714 9987.638672 102.055313 33846.035156 104.071068 16380.873047 112.075928 111346.796875 114.055107 20342.578125 114.091591 6853.38623 130.086288 352210.15625 130.100632 6613.356445 132.065613 203059.75 140.070572 5833.803223 146.081192 5981.765625 148.096756 37119.953125 158.081131 430075.28125 176.09166 1416950.5 194.103958 6775.530762 210.052429 225883.875 228.063019 132427.046875 228.502869 4861.936523 256.057556 55075.980469 258.635345 4620.252441 274.036346 7628.753418 274.068298 534536.625 288.991486 5715.29834 END IONS BEGIN IONS TITLE=CCMSLIB00016346391 PEPMASS=359.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C14H19N2O7P/c17-10(8-23-24(20,21)22)7-16-13(14(18)19)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-17H,5,7-8H2,(H,18,19)(H2,20,21,22) INCHIAUX=RBCNYNKFSQBHIV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346391 SCANS=3364 50.40517 38722.238281 56.689621 44395.191406 61.920479 39518.84375 74.060654 415776.96875 92.553253 432026.5625 98.984848 73504.15625 102.055344 162922.796875 112.039993 70780.203125 118.065033 376725.875 130.049911 6520783.5 130.065506 283435.1875 132.08078 4462466.5 144.080734 1568730.625 144.089355 34012.234375 146.059967 4886253.0 146.845245 51458.53125 154.02626 586243.9375 157.075974 116786.25 158.084427 73815.25 160.075821 94164.390625 168.080627 56249.949219 170.059769 276642.40625 170.096283 165420.53125 171.092346 149901.203125 172.021729 73234.820312 172.036774 2010031.875 174.090958 94172.851562 182.021179 1373442.125 188.070496 15917957.0 188.105698 156568.5 197.107132 255402.828125 215.117981 1382362.75 217.09642 107576.0625 220.407196 55850.863281 228.003784 126364.40625 228.026611 3008285.25 233.128372 179688.96875 261.09494 119116.867188 261.123108 3485148.25 271.037964 57754.417969 292.905579 61242.664062 295.083374 347599.0625 313.094299 4131019.75 359.053772 103916.164062 359.099762 5046710.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346392 PEPMASS=381.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C14H19N2O7P/c17-10(8-23-24(20,21)22)7-16-13(14(18)19)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-17H,5,7-8H2,(H,18,19)(H2,20,21,22) INCHIAUX=RBCNYNKFSQBHIV-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346392 SCANS=3365 50.793442 2128.429199 52.000542 1937.645752 57.092239 1935.919678 57.947231 2094.38501 60.978909 2084.609131 63.40937 2382.10498 83.01178 2246.619873 86.060623 6216.567871 92.553139 3038.829834 96.042397 10232.446289 100.402367 2281.234131 100.592453 2357.464844 108.042061 3776.460693 108.819481 2310.769775 120.966339 54380.8125 130.049789 15861.1875 135.616119 2310.996826 138.394974 2516.849609 152.031738 38151.996094 170.042511 5538.862305 176.00795 5321.387695 182.057922 21464.398438 188.070679 15306.495117 194.018799 160671.65625 206.018753 13394.695312 210.052505 19506.746094 215.118134 5573.310547 250.008224 22557.875 255.110062 36426.828125 261.121185 3095.459717 283.105133 116802.515625 283.129456 1921.541504 301.115845 32099.003906 317.06543 3843.854248 335.075195 11805.022461 363.071411 35036.914062 381.081665 275890.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346393 PEPMASS=336.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H18NO8P/c14-9-3-1-8(2-4-9)5-11(12(16)17)13-6-10(15)7-21-22(18,19)20/h1-4,10-11,13-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=YVWFPKCBUJLMHZ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346393 SCANS=3366 55.311981 21558.667969 55.319489 25999.181641 67.949661 25888.796875 74.0569 45332.734375 74.060806 728168.8125 77.039749 33664.070312 78.62249 25360.6875 83.033867 26623.003906 85.955727 31539.9375 86.060509 64810.894531 92.549423 61538.101562 98.984306 58608.0625 107.04937 377963.1875 115.848221 27987.154297 119.049309 346463.625 120.080589 39678.785156 121.064957 249732.734375 123.044243 787762.8125 131.049118 31473.152344 133.052399 35428.460938 133.064499 47633.628906 134.059326 35828.644531 135.067871 166784.9375 135.153366 35896.917969 136.075668 414189.75 141.68631 36334.5 145.06459 126144.0 146.059723 147653.0625 147.043991 706544.375 147.079971 161123.15625 148.075607 3176213.25 150.090698 67921.414062 154.026611 58947.375 157.065048 35615.773438 159.067749 37956.015625 162.091354 230567.625 165.054565 1945123.0 166.086227 42406.246094 167.215698 29895.671875 168.525375 34491.28125 172.036743 286393.71875 174.091202 693402.375 178.889633 29087.703125 192.066711 48137.90625 192.101776 9643641.0 192.13678 46694.632812 194.081314 831203.4375 198.320007 29724.835938 208.095978 76303.765625 210.112244 559682.4375 220.097092 265180.46875 238.057251 84565.34375 238.107162 11592274.0 272.067474 338911.3125 290.07843 6796424.0 305.705719 29257.964844 318.074097 53849.011719 336.083923 4214571.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346394 PEPMASS=358.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H18NO8P/c14-9-3-1-8(2-4-9)5-11(12(16)17)13-6-10(15)7-21-22(18,19)20/h1-4,10-11,13-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=YVWFPKCBUJLMHZ-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346394 SCANS=3367 62.562721 2103.919189 64.076881 2065.978516 69.49334 2039.06897 74.060661 4636.942871 79.860847 2204.673828 92.551437 19940.964844 95.623421 2101.077637 96.042328 4691.395508 106.331619 2230.486328 120.966293 52759.6875 130.064972 4055.034912 131.068817 6497.401855 131.692627 2131.124756 148.075974 7284.045898 162.9767 4224.908691 165.054672 6832.390137 168.081284 4220.121094 169.084335 20773.564453 173.078949 2803.754395 174.08963 2617.619141 176.008255 7233.380371 176.99205 3681.981201 181.776703 2465.904297 186.091187 6050.847656 187.094788 24200.298828 192.101913 33187.546875 194.019073 81168.578125 210.113846 4941.820801 230.09993 6628.5 232.094421 58841.371094 232.111801 2029.742188 233.006836 3321.289795 238.107422 43007.429688 242.099716 11989.157227 260.089081 301626.125 267.061401 4886.487793 278.099854 68420.804688 278.128601 4808.274902 285.071411 2792.956543 294.049957 6646.444824 295.5495 2701.529297 312.05954 20534.691406 340.055237 55232.132812 358.065918 337089.34375 358.158478 4225.22168 END IONS BEGIN IONS TITLE=CCMSLIB00016346395 PEPMASS=272.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO7P/c1-5(2)7(8(11)12)9-3-6(10)4-16-17(13,14)15/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)(H2,13,14,15) INCHIAUX=MQVGXVHAJTWYEC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346395 SCANS=3368 55.05534 4908.947266 55.904739 3218.110352 57.07095 3218.527588 59.64537 3205.758301 63.833099 4056.820068 70.066368 5030.85791 72.081528 35335.621094 73.838203 3568.286377 77.462631 3252.026367 84.081352 110989.085938 84.747871 3798.174561 86.096977 6772.298828 92.552559 6071.636719 98.096657 16571.861328 98.984459 7063.123535 102.037354 6680.714355 102.081673 3878.490967 102.091713 89080.453125 108.081291 4821.236328 110.096832 26811.855469 116.106911 10230.839844 123.075729 4365.479492 128.107071 1027965.5625 130.086288 214385.484375 130.094513 4845.437988 133.100754 10173.330078 139.075958 3726.651611 144.101898 8106.483887 146.063522 10859.75 146.117691 54616.859375 151.075073 19314.037109 154.026031 4365.367676 156.102005 27642.507812 174.06015 25282.927734 174.081146 12907.208984 174.112396 1562186.375 208.073349 45097.449219 210.052124 4933.438965 226.083649 1142359.0 226.155151 5788.990723 244.830536 4075.69043 254.077927 4652.195312 272.030853 3790.371094 272.040131 7218.716797 272.089111 789161.9375 272.111938 13483.378906 272.148102 31219.775391 END IONS BEGIN IONS TITLE=CCMSLIB00016346396 PEPMASS=294.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO7P/c1-5(2)7(8(11)12)9-3-6(10)4-16-17(13,14)15/h5-7,9-10H,3-4H2,1-2H3,(H,11,12)(H2,13,14,15) INCHIAUX=MQVGXVHAJTWYEC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch1_P7_A9.mzML:scan:2499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346396 SCANS=3369 66.774727 1790.358765 77.956528 1853.782104 80.400833 1872.807617 82.316719 1875.278198 87.846191 1802.622437 96.042519 2906.419922 104.449242 2328.878662 116.896378 2079.122803 120.966293 56571.441406 124.126808 2216.76709 125.771896 1978.19873 128.107025 37340.691406 130.086121 4725.944336 133.101044 4215.5625 150.088501 3460.896729 168.099472 40450.914062 174.112473 60113.691406 176.008316 8023.950195 176.991669 4141.580566 194.018845 87455.460938 194.03334 1566.074829 196.094391 247926.46875 200.298538 2147.534424 202.515091 2328.201172 214.104675 51340.410156 230.054581 4913.55127 243.527328 2114.855713 248.065903 24714.349609 276.060638 36987.828125 294.070892 298168.375 305.610199 2534.57373 END IONS BEGIN IONS TITLE=CCMSLIB00016346397 PEPMASS=226.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO5P/c1-5(2)6(7(9)10)8-3-4-14(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13) INCHIAUX=JJEXKKHLZDRHSQ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346397 SCANS=3370 71.82766 1490.807129 72.633507 1665.555176 77.399803 1862.524902 79.748497 1597.665039 80.447838 1566.766968 84.081482 2252.806396 84.960213 2864.172119 91.054466 2170.230957 92.54998 2581.826904 98.043083 1768.885498 105.033699 58024.472656 105.038986 1361.246338 105.070152 28511.292969 108.021019 3921.083496 117.979317 4562.011719 132.966064 1925.425537 143.996567 2375.472168 161.969101 11894.320312 162.006897 7863.46875 162.068344 2535.595459 179.979797 1909.585693 180.078094 235746.234375 180.148972 5806.381348 226.084061 29565.455078 226.121521 21892.722656 226.157822 18421.630859 226.215973 3851.814941 226.252853 13392.533203 END IONS BEGIN IONS TITLE=CCMSLIB00016346398 PEPMASS=226.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO5P/c1-5(2)6(7(9)10)8-3-4-14(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13) INCHIAUX=JJEXKKHLZDRHSQ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346398 SCANS=3371 55.055069 3983.890137 56.050781 2173.886475 58.488541 1815.884521 60.400501 1715.109741 66.958076 1873.437622 67.756523 1935.834351 70.065941 3752.739502 71.073547 5186.542969 72.081863 2231.641113 76.22506 1834.676147 77.138206 1918.044922 80.974411 4737.805176 81.034363 2003.136719 81.069969 2360.828125 84.081367 16205.707031 84.085922 2740.496094 89.728157 2109.387207 91.054466 2575.230469 92.550659 3794.739502 97.005287 7538.152832 98.096542 6610.682129 99.104156 2417.447021 102.091629 2333.076172 105.033707 44164.605469 105.070183 20194.185547 108.011551 40714.765625 108.021004 29893.511719 109.005074 8519.142578 109.012154 2525.185547 116.599213 2050.547363 116.972359 2433.614014 117.979477 4273.038574 119.781952 2239.127441 122.060707 2192.702637 124.006866 3262.452148 124.015198 3557.338867 126.022629 3733.829102 130.08667 4635.687988 152.04686 2797.843262 161.968979 10929.476562 162.007156 9530.458984 162.068085 26736.113281 180.01767 4885.3125 180.035858 12661.766602 180.066483 505937.84375 180.077927 1613010.125 180.103287 13369.96582 180.111237 17758.457031 180.120819 5449.23584 180.148987 10362.185547 226.081787 256775.859375 226.121796 13253.858398 226.158249 16617.603516 226.253021 10883.805664 230.746826 2300.488037 END IONS BEGIN IONS TITLE=CCMSLIB00016346399 PEPMASS=248.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO5P/c1-5(2)6(7(9)10)8-3-4-14(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H2,11,12,13) INCHIAUX=JJEXKKHLZDRHSQ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346399 SCANS=3372 51.24012 1810.196411 53.166721 1440.527222 62.325958 1819.697632 69.147461 1871.785034 71.086227 2219.182129 73.710663 1705.145264 92.550598 4075.819824 95.060593 2859.157715 105.070183 46283.679688 112.087349 6454.832031 112.7034 1863.627686 122.096397 11877.5625 124.087227 9274.09375 125.090736 6926.958496 130.002655 5324.43457 137.082306 2967.894287 148.013031 26846.371094 148.039536 4629.019043 170.081146 2069.5354 172.742599 2129.489502 184.051224 3656.221191 192.101837 2345.426514 202.060989 39647.789062 220.098175 2865.767578 231.135284 3032.470215 248.03006 2416.326416 248.034836 3287.623535 248.065994 100317.484375 248.090668 7203.05127 248.164169 10101.929688 248.200958 2226.281494 248.210907 1990.282837 248.236618 56050.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016346400 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-8(2)10(12(15)16)14-11(13(17)18)9-6-4-3-5-7-9/h3-8,10-11,14H,1-2H3,(H,15,16)(H,17,18) INCHIAUX=OGLPFQYRBHIGDU-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346400 SCANS=3373 55.05518 2584.667725 59.759529 2068.561523 70.065697 3448.875488 71.073547 6196.833008 72.077843 3350.455566 72.08152 43577.039062 79.05481 17256.753906 83.060966 5995.687012 86.882477 1958.973877 92.549057 3113.811768 92.554108 4497.817871 95.049271 3368.75708 95.060654 5575.046875 95.925392 1970.661133 106.065247 5083.925781 107.049423 58756.285156 112.087181 4877.516113 117.069969 6999.527344 118.086403 117527.445312 118.095139 3848.508789 121.065277 2409.706543 126.031143 3265.472412 135.043945 284405.84375 137.059601 4772.830078 143.085434 3522.537354 145.101212 5259.487793 153.054611 4060.83252 160.111862 150948.71875 161.097275 2320.778564 170.189972 3065.624756 184.001266 21968.164062 188.106522 11551.026367 189.134354 2417.275146 206.117294 638458.6875 206.157684 3712.517334 211.115341 2657.832031 252.095428 3091.730469 252.122604 138127.0625 252.152557 2584.28833 252.161072 3642.930664 252.195587 2339.924316 252.242767 33689.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016346401 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C(=O)O)C(C)C)c2c1 INCHI=InChI=1S/C16H22N2O3/c1-10(2)15(16(19)20)17-7-6-11-9-18-14-5-4-12(21-3)8-13(11)14/h4-5,8-10,15,17-18H,6-7H2,1-3H3,(H,19,20) INCHIAUX=IBQCQFUMFMGSFC-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346401 SCANS=3374 51.023991 20705.195312 63.024071 29840.630859 70.67205 22104.826172 77.039581 37907.988281 78.178421 20773.943359 84.081337 395837.21875 91.054893 26037.277344 92.549156 36391.8125 92.55452 49146.808594 92.60231 24077.746094 102.091553 407416.6875 103.055672 30372.951172 115.054321 84425.882812 117.070183 65558.6875 118.065659 58547.300781 130.06459 228883.265625 130.086227 1286719.5 131.072678 354029.9375 131.082611 38078.011719 132.065338 60724.414062 133.052383 48220.125 142.064499 148528.875 143.072601 682013.0625 144.080994 268175.46875 146.058655 39883.824219 146.096451 70318.4375 147.067627 93118.984375 147.080109 81421.625 148.06427 49276.335938 148.075394 713637.25 158.060806 36623.066406 159.054001 57427.117188 159.057617 49050.296875 159.067673 2831693.0 162.091125 8680589.0 172.981018 37316.046875 173.083847 79975.304688 174.032822 109626.257812 174.050629 252182.46875 174.059906 681410.625 174.066757 647008.6875 174.091171 104982480.0 174.131989 238929.296875 174.15889 56793.09375 175.212021 39644.390625 199.586105 32328.332031 245.164856 84320.148438 274.142975 84915.375 291.16983 3267020.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346402 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C(=O)O)C(C)C)c2c1 INCHI=InChI=1S/C16H22N2O3/c1-10(2)15(16(19)20)17-7-6-11-9-18-14-5-4-12(21-3)8-13(11)14/h4-5,8-10,15,17-18H,6-7H2,1-3H3,(H,19,20) INCHIAUX=IBQCQFUMFMGSFC-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346402 SCANS=3375 51.958431 25680.109375 70.069077 26152.878906 70.186172 26994.564453 84.08136 320270.96875 84.21122 32805.433594 87.181938 29855.054688 92.552391 64341.796875 97.932854 31052.537109 102.091682 376255.09375 112.688591 34729.234375 114.53978 33948.703125 115.054031 76062.757812 117.069702 45151.175781 129.091095 46436.9375 130.06488 290092.375 130.086288 1041427.625 130.095886 63989.550781 131.072754 210591.75 132.065277 74253.78125 138.101944 54707.640625 140.078568 56531.746094 142.064713 88212.164062 143.072662 527753.75 144.081039 297929.875 145.083694 42886.28125 146.096375 43746.070312 147.067184 87260.945312 147.080154 137834.328125 148.075577 610329.75 159.067673 2249236.25 159.081131 74318.46875 160.062057 36794.945312 160.075394 36609.597656 162.091156 7479301.5 172.98938 69301.578125 173.08345 50167.066406 174.032516 82958.953125 174.050476 211315.40625 174.059631 514089.21875 174.066666 452918.25 174.091202 91606432.0 174.115936 440636.5 174.122925 601013.25 174.13179 242732.40625 174.158585 54752.925781 175.203781 59840.433594 175.218124 37421.425781 245.165222 118224.765625 274.143585 123255.703125 291.169922 2960037.5 291.204865 57286.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016346403 PEPMASS=313.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C(=O)O)C(C)C)c2c1 INCHI=InChI=1S/C16H22N2O3/c1-10(2)15(16(19)20)17-7-6-11-9-18-14-5-4-12(21-3)8-13(11)14/h4-5,8-10,15,17-18H,6-7H2,1-3H3,(H,19,20) INCHIAUX=IBQCQFUMFMGSFC-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346403 SCANS=3376 53.578541 1742.125732 57.076302 2106.881348 59.642151 2001.533325 60.156971 2237.392578 64.456688 1923.197998 65.42823 2083.718262 67.001244 2024.691284 68.871384 1856.130127 69.684738 1679.286621 71.274422 2141.372803 92.551758 4246.60791 105.070099 8883.964844 122.096786 14039.969727 140.068146 49613.484375 144.080704 7384.901367 146.117218 6658.970703 152.068069 129899.242188 159.067856 3467.849121 170.190308 9001.992188 174.091156 224355.265625 175.094421 3040.44458 191.117767 10032.256836 192.065033 6009.118164 192.102448 12654.061523 196.073639 16586.595703 202.179031 2544.58252 213.099472 206817.546875 220.060394 3199.404053 233.980835 2616.277344 246.225922 2817.818604 252.638458 2625.664062 267.145538 8700.734375 295.139557 4658.696777 296.125641 2655.936768 313.15152 703611.375 313.226318 5946.425293 313.359039 4240.217285 334.981537 2239.592285 END IONS BEGIN IONS TITLE=CCMSLIB00016346404 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-7(2)8(9(15)16)14-10(12)13-6-4-3-5-11/h7-8H,3-6,11H2,1-2H3,(H,15,16)(H3,12,13,14) INCHIAUX=FKXGBUQSBKMMBN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346404 SCANS=3377 51.769379 11533.387695 60.053471 17490.376953 60.05645 256916.25 62.899811 12850.665039 72.077797 26116.105469 72.081528 318922.25 92.548393 30086.074219 92.553963 34702.949219 97.076431 256187.375 97.082428 17754.097656 114.102814 4143269.0 126.127739 956213.9375 128.496811 14117.263672 131.129089 1364884.0 131.139252 37448.726562 140.063446 13480.994141 143.154129 25093.523438 163.033981 169027.421875 168.148682 105939.398438 169.133362 103301.140625 172.13298 2711985.5 185.176086 150100.890625 186.160019 59429.015625 196.144394 19294.101562 214.154694 415732.25 214.171906 10103.417969 231.133713 80567.46875 231.142014 57855.753906 231.181259 8371349.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346405 PEPMASS=253.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-7(2)8(9(15)16)14-10(12)13-6-4-3-5-11/h7-8H,3-6,11H2,1-2H3,(H,15,16)(H3,12,13,14) INCHIAUX=FKXGBUQSBKMMBN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346405 SCANS=3378 76.198624 1649.508057 77.27346 1701.020508 87.777489 1953.424438 92.55011 2375.756348 105.070229 1938.114258 114.102638 34181.507812 114.879112 1856.754272 136.08429 17400.966797 140.067703 2435.499756 153.111023 24585.199219 156.359329 1980.577515 166.133499 7113.272461 180.819946 1811.774414 184.001312 62777.753906 185.004471 198104.59375 185.996918 2707.0271 194.114868 15428.176758 207.120728 5673.40332 211.141998 2172.151611 212.139206 7976.839844 252.03949 2155.879395 253.163391 91548.84375 253.202377 2422.103516 262.826385 1982.161499 END IONS BEGIN IONS TITLE=CCMSLIB00016346406 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-7(2)8(9(15)16)13-5-3-4-6-14-10(11)12/h7-8,13H,3-6H2,1-2H3,(H,15,16)(H4,11,12,14) INCHIAUX=RIILRUFSRDZUAK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346406 SCANS=3379 51.769379 11533.387695 60.053471 17490.376953 60.05645 256916.25 62.899811 12850.665039 72.077797 26116.105469 72.081528 318922.25 92.548393 30086.074219 92.553963 34702.949219 97.076431 256187.375 97.082428 17754.097656 114.102814 4143269.0 126.127739 956213.9375 128.496811 14117.263672 131.129089 1364884.0 131.139252 37448.726562 140.063446 13480.994141 143.154129 25093.523438 163.033981 169027.421875 168.148682 105939.398438 169.133362 103301.140625 172.13298 2711985.5 185.176086 150100.890625 186.160019 59429.015625 196.144394 19294.101562 214.154694 415732.25 214.171906 10103.417969 231.133713 80567.46875 231.142014 57855.753906 231.181259 8371349.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346407 PEPMASS=253.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-7(2)8(9(15)16)13-5-3-4-6-14-10(11)12/h7-8,13H,3-6H2,1-2H3,(H,15,16)(H4,11,12,14) INCHIAUX=RIILRUFSRDZUAK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346407 SCANS=3380 76.198624 1649.508057 77.27346 1701.020508 87.777489 1953.424438 92.55011 2375.756348 105.070229 1938.114258 114.102638 34181.507812 114.879112 1856.754272 136.08429 17400.966797 140.067703 2435.499756 153.111023 24585.199219 156.359329 1980.577515 166.133499 7113.272461 180.819946 1811.774414 184.001312 62777.753906 185.004471 198104.59375 185.996918 2707.0271 194.114868 15428.176758 207.120728 5673.40332 211.141998 2172.151611 212.139206 7976.839844 252.03949 2155.879395 253.163391 91548.84375 253.202377 2422.103516 262.826385 1982.161499 END IONS BEGIN IONS TITLE=CCMSLIB00016346408 PEPMASS=277.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O5/c1-5(2)7(9(17)18)13-6(8(15)16)3-4-19-14-10(11)12/h5-7,13H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H4,11,12,14)/t6-,7?/m0/s1 INCHIAUX=NVKHKJMIGXHDRP-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346408 SCANS=3381 52.518532 1811.587646 55.781921 2060.558838 58.040859 6462.657715 71.022758 2003.082886 72.045097 38531.882812 72.551064 2388.401611 74.060608 7178.356445 76.051178 117852.570312 85.070633 2379.026123 86.096909 2819.157715 92.549667 5799.673828 102.066422 12837.698242 106.061661 3781.854736 110.096626 43343.636719 112.112167 13019.738281 115.58033 2398.481689 116.073441 4160.566895 116.081917 117828.796875 118.049957 321237.59375 118.086571 3441.725098 128.106918 5209.991699 144.10202 3109.840088 146.096069 10605.802734 156.1017 538015.3125 160.043671 7571.248047 160.071396 1026771.125 172.096588 11111.088867 174.091843 4539.141113 174.111755 6662.684082 177.098221 11366.791992 187.155121 20633.941406 202.106964 28075.464844 213.135117 2177.937744 220.116791 3221.231934 231.144714 92851.4375 231.167877 3658.725342 235.129105 3791.524902 247.341812 2416.474365 259.139954 11470.380859 277.149994 626840.5625 277.269287 2889.352783 END IONS BEGIN IONS TITLE=CCMSLIB00016346409 PEPMASS=277.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O5/c1-5(2)7(9(17)18)13-6(8(15)16)3-4-19-14-10(11)12/h5-7,13H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H4,11,12,14)/t6-,7?/m0/s1 INCHIAUX=NVKHKJMIGXHDRP-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346409 SCANS=3382 58.041 5810.87207 60.056492 3543.431885 72.045052 56536.332031 72.081459 6886.088867 74.060867 14391.237305 76.051231 181476.5625 86.096909 5108.675781 92.548897 4075.397217 102.066704 19298.447266 102.072227 3166.30542 106.061157 3790.019775 110.096718 57935.519531 112.112442 27013.193359 116.073578 6149.776855 116.082001 192734.859375 118.050011 504570.5 118.086853 5766.016602 119.460197 3230.57959 126.774193 2997.730469 128.070801 3597.820312 128.107391 6238.933594 132.07663 10097.118164 156.101776 707591.125 156.128265 4058.942383 160.061432 28374.642578 160.071472 1518295.25 160.098877 9274.713867 172.096664 12022.77832 174.075562 6138.586914 174.112503 11872.704102 177.098236 19837.941406 187.155106 33829.183594 189.123428 5022.553711 202.107025 67187.15625 218.103424 3733.865479 220.117722 10447.705078 231.144913 138561.34375 231.168289 4306.347656 235.128525 10581.543945 259.138855 23342.125 277.049042 9407.606445 277.150208 983015.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346410 PEPMASS=299.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O5/c1-5(2)7(9(17)18)13-6(8(15)16)3-4-19-14-10(11)12/h5-7,13H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H4,11,12,14)/t6-,7?/m0/s1 INCHIAUX=NVKHKJMIGXHDRP-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346410 SCANS=3383 58.275749 2040.00708 62.982449 2119.592285 65.011887 2438.751465 78.8526 2103.130127 81.030281 5048.004883 82.038033 3038.364502 90.977669 2771.75 92.548363 3351.977051 92.553757 4981.372559 94.0634 5000.466797 96.006027 2422.846924 96.042503 3126.776611 98.03286 9955.46582 107.716377 2187.051514 109.682747 2918.417236 110.021553 7401.938965 118.050217 2648.688477 123.041519 3124.351318 124.036858 7851.663574 134.032364 12537.662109 136.684006 2600.348389 138.052505 17801.066406 140.031662 69256.5625 140.067947 4601.79834 141.948624 2068.429199 152.042755 23992.791016 160.071564 3514.395264 163.033936 805740.25 178.083588 49210.625 181.044266 4324.243652 181.069168 8508.707031 182.053436 221078.96875 184.850693 2144.980225 196.057083 5423.662109 196.093903 3320.142578 198.037048 20238.572266 199.079956 101168.171875 209.136871 42010.664062 224.088898 82101.890625 231.021744 4937.617676 237.132233 4187.864258 239.100266 2850.709229 253.126556 69946.257812 281.121643 3704.919922 285.187103 2777.48999 299.062378 3184.735596 299.13208 672854.6875 299.168549 3050.535889 312.539825 2474.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016346411 PEPMASS=277.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O5/c1-5(2)7(9(17)18)13-10(12)14-19-4-3-6(11)8(15)16/h5-7H,3-4,11H2,1-2H3,(H,15,16)(H,17,18)(H3,12,13,14)/t6-,7?/m0/s1 INCHIAUX=FRYHASPWDSUDCE-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346411 SCANS=3384 52.518532 1811.587646 55.781921 2060.558838 58.040859 6462.657715 71.022758 2003.082886 72.045097 38531.882812 72.551064 2388.401611 74.060608 7178.356445 76.051178 117852.570312 85.070633 2379.026123 86.096909 2819.157715 92.549667 5799.673828 102.066422 12837.698242 106.061661 3781.854736 110.096626 43343.636719 112.112167 13019.738281 115.58033 2398.481689 116.073441 4160.566895 116.081917 117828.796875 118.049957 321237.59375 118.086571 3441.725098 128.106918 5209.991699 144.10202 3109.840088 146.096069 10605.802734 156.1017 538015.3125 160.043671 7571.248047 160.071396 1026771.125 172.096588 11111.088867 174.091843 4539.141113 174.111755 6662.684082 177.098221 11366.791992 187.155121 20633.941406 202.106964 28075.464844 213.135117 2177.937744 220.116791 3221.231934 231.144714 92851.4375 231.167877 3658.725342 235.129105 3791.524902 247.341812 2416.474365 259.139954 11470.380859 277.149994 626840.5625 277.269287 2889.352783 END IONS BEGIN IONS TITLE=CCMSLIB00016346412 PEPMASS=277.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O5/c1-5(2)7(9(17)18)13-10(12)14-19-4-3-6(11)8(15)16/h5-7H,3-4,11H2,1-2H3,(H,15,16)(H,17,18)(H3,12,13,14)/t6-,7?/m0/s1 INCHIAUX=FRYHASPWDSUDCE-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346412 SCANS=3385 58.041 5810.87207 60.056492 3543.431885 72.045052 56536.332031 72.081459 6886.088867 74.060867 14391.237305 76.051231 181476.5625 86.096909 5108.675781 92.548897 4075.397217 102.066704 19298.447266 102.072227 3166.30542 106.061157 3790.019775 110.096718 57935.519531 112.112442 27013.193359 116.073578 6149.776855 116.082001 192734.859375 118.050011 504570.5 118.086853 5766.016602 119.460197 3230.57959 126.774193 2997.730469 128.070801 3597.820312 128.107391 6238.933594 132.07663 10097.118164 156.101776 707591.125 156.128265 4058.942383 160.061432 28374.642578 160.071472 1518295.25 160.098877 9274.713867 172.096664 12022.77832 174.075562 6138.586914 174.112503 11872.704102 177.098236 19837.941406 187.155106 33829.183594 189.123428 5022.553711 202.107025 67187.15625 218.103424 3733.865479 220.117722 10447.705078 231.144913 138561.34375 231.168289 4306.347656 235.128525 10581.543945 259.138855 23342.125 277.049042 9407.606445 277.150208 983015.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346413 PEPMASS=299.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O5/c1-5(2)7(9(17)18)13-10(12)14-19-4-3-6(11)8(15)16/h5-7H,3-4,11H2,1-2H3,(H,15,16)(H,17,18)(H3,12,13,14)/t6-,7?/m0/s1 INCHIAUX=FRYHASPWDSUDCE-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346413 SCANS=3386 58.275749 2040.00708 62.982449 2119.592285 65.011887 2438.751465 78.8526 2103.130127 81.030281 5048.004883 82.038033 3038.364502 90.977669 2771.75 92.548363 3351.977051 92.553757 4981.372559 94.0634 5000.466797 96.006027 2422.846924 96.042503 3126.776611 98.03286 9955.46582 107.716377 2187.051514 109.682747 2918.417236 110.021553 7401.938965 118.050217 2648.688477 123.041519 3124.351318 124.036858 7851.663574 134.032364 12537.662109 136.684006 2600.348389 138.052505 17801.066406 140.031662 69256.5625 140.067947 4601.79834 141.948624 2068.429199 152.042755 23992.791016 160.071564 3514.395264 163.033936 805740.25 178.083588 49210.625 181.044266 4324.243652 181.069168 8508.707031 182.053436 221078.96875 184.850693 2144.980225 196.057083 5423.662109 196.093903 3320.142578 198.037048 20238.572266 199.079956 101168.171875 209.136871 42010.664062 224.088898 82101.890625 231.021744 4937.617676 237.132233 4187.864258 239.100266 2850.709229 253.126556 69946.257812 281.121643 3704.919922 285.187103 2777.48999 299.062378 3184.735596 299.13208 672854.6875 299.168549 3050.535889 312.539825 2474.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016346414 PEPMASS=254.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C13H19NO4/c1-8(2)12(13(17)18)14-6-5-9-3-4-10(15)11(16)7-9/h3-4,7-8,12,14-16H,5-6H2,1-2H3,(H,17,18) INCHIAUX=QTXTYYYHDHYFST-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346414 SCANS=3387 50.224339 2537.762451 50.842609 2123.864258 59.10849 2364.480225 59.822029 2477.46582 63.533649 2868.286621 65.039337 3586.915283 69.953438 2176.203369 71.982742 5909.108398 72.081467 63088.230469 86.015266 11431.201172 91.054703 120638.390625 92.547989 5259.396484 92.554237 9162.304688 102.091408 4919.531738 109.064888 15369.541992 118.086357 199660.1875 119.049263 134924.859375 130.086761 17093.820312 137.01886 5720.160645 137.037643 25440.386719 137.042465 20743.054688 137.05954 3976603.25 137.081573 24852.537109 137.106201 4409.961914 152.070496 4240.316406 181.048431 3244.237061 208.132874 417738.375 213.101364 5321.138184 226.085159 2535.778564 249.45491 2936.991455 254.083603 9719.810547 254.138199 1339056.75 254.191849 6177.218262 END IONS BEGIN IONS TITLE=CCMSLIB00016346415 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-6(2)8(9(13)14)10-5-3-4-7(11)12/h6,8,10H,3-5H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=ONUXKKUDLTVOKB-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346415 SCANS=3388 50.453949 6125.513672 56.050308 178268.296875 68.149727 8008.798828 70.065788 27241.220703 70.213943 7180.031738 72.081573 14076.389648 74.060669 52935.371094 84.044983 40543.433594 85.699699 7884.041992 86.096748 10560.539062 87.044632 13921.956055 87.100067 11930.285156 92.548866 14276.233398 92.553879 14318.188477 94.6269 9590.773438 98.096786 210783.5 102.055313 1102179.75 105.070023 34000.253906 116.070908 23084.75 116.107117 82710.851562 118.086159 13808.680664 120.065598 159435.703125 122.096153 10304.978516 126.081558 7191.592285 126.091331 454443.0 126.100807 17579.115234 140.1064 40409.804688 143.778122 8535.164062 144.065521 96545.460938 144.078293 27763.589844 144.101791 3948225.5 144.125336 30339.095703 145.049271 93738.804688 145.083847 22785.904297 146.087265 12331.236328 158.098251 11423.229492 158.117401 321741.71875 158.128952 6384.15625 158.153564 11958.933594 162.076248 53808.648438 162.112244 405076.59375 163.034042 25651.859375 176.070145 14251.771484 186.112381 20569.609375 187.096268 18009.947266 204.083588 10125.188477 204.107346 41144.523438 204.122772 1119486.875 204.139679 67029.976562 204.174545 106184.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016346416 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-6(2)8(9(13)14)10-5-3-4-7(11)12/h6,8,10H,3-5H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=ONUXKKUDLTVOKB-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346416 SCANS=3389 56.047539 4337.264648 56.050331 117561.710938 56.052509 2139.242432 56.5667 2147.814453 57.034309 5066.053223 58.024761 2111.692627 58.065971 10392.944336 59.016171 2376.590576 70.06575 18291.103516 71.085831 3005.859375 72.0774 3687.431396 72.081467 105165.8125 73.0784 3726.125244 73.084824 45536.113281 74.06073 46364.558594 81.070488 4844.706543 83.086121 8482.273438 84.044907 32100.15625 85.029007 5105.505859 86.060318 6242.728516 86.097 7073.580566 87.100327 5019.866699 88.076157 3943.065918 91.054764 2455.593018 92.549721 4059.742676 98.060516 5361.169922 98.090332 4889.191406 98.096817 138146.984375 100.112297 10623.197266 102.055313 792735.875 102.091179 6437.820312 105.070107 72213.945312 116.070923 17146.185547 116.10717 66721.585938 119.069321 4363.924805 120.065659 91401.632812 122.096626 29552.615234 126.084152 6171.696289 126.091331 323729.375 130.086349 11688.918945 132.080902 15730.119141 133.084045 32630.097656 136.042557 3795.659424 140.142929 5944.769531 144.065414 57321.808594 144.080841 234133.59375 144.101791 2717982.25 144.120682 14333.288086 144.125366 19690.798828 145.049881 48114.683594 145.084137 693697.0625 145.096375 5002.253418 146.087585 24056.070312 146.117416 11647.358398 148.096634 10804.124023 155.089798 2860.423584 158.117386 161605.15625 158.152954 13576.166992 160.132828 6757.38623 162.075989 28099.486328 162.091843 4499.547852 162.112244 276619.71875 163.033585 17488.384766 163.094772 3391.52417 175.095947 5607.015625 186.112778 16300.151367 186.148849 13443.390625 187.115356 4757.941406 189.077957 13866.416016 204.068909 3953.768066 204.105576 29198.507812 204.122879 614311.5 204.157562 101467.15625 204.175079 107173.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016346417 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-6(2)8(9(13)14)10-5-3-4-7(11)12/h6,8,10H,3-5H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=ONUXKKUDLTVOKB-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346417 SCANS=3390 51.030121 3913.364502 55.055168 5569.660645 60.534962 2370.406982 69.03109 2405.352295 69.03437 5937.287598 70.065941 3726.682129 71.982536 2394.369873 72.077347 3617.010254 72.081467 145144.328125 72.085571 3380.389404 80.555656 2200.517822 83.08609 2452.609131 86.060547 27911.3125 87.044571 403942.5625 92.063423 2057.916504 92.548286 4636.834473 92.554382 6727.475098 97.094307 2267.696777 97.89312 2105.740479 98.060509 22622.402344 100.112427 4735.619141 105.055031 2750.932861 105.070007 19480.869141 118.086411 147706.84375 118.094994 5908.540039 118.286293 2617.562988 122.096336 9334.724609 132.06749 2147.828125 140.106812 1208874.875 140.129364 8747.060547 158.082703 5128.758789 158.090088 10374.542969 158.117371 1712493.125 158.144623 9869.709961 158.15184 3467.501221 162.019867 8133.820801 163.033875 178193.171875 164.717194 2302.0979 168.101654 8532.953125 175.09343 2216.16626 186.112015 15442.692383 204.068039 54434.175781 204.082382 5949.056152 204.122803 1357629.75 204.154236 8723.485352 204.173615 44132.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016346418 PEPMASS=212.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H17N3O2/c1-7(2)9(10(14)15)12-4-3-8-5-11-6-13-8/h5-7,9,12H,3-4H2,1-2H3,(H,11,13)(H,14,15) INCHIAUX=OFILIMLMBSIPLI-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346418 SCANS=3391 51.61824 53146.167969 70.066254 67591.96875 70.546608 56409.40625 71.816093 56892.46875 72.081573 339223.84375 72.481651 61301.945312 82.053757 133731.609375 83.060966 2530447.5 84.081467 289431.21875 92.551453 439891.65625 95.056038 73430.546875 95.060799 6240067.5 95.069679 86597.945312 102.091652 282924.3125 110.071938 118346.953125 112.087257 358923.53125 118.180634 66245.25 130.086365 584749.75 166.104675 517689.71875 166.110886 478498.03125 166.133759 87640728.0 166.163513 619829.625 166.170563 134118.84375 212.097244 222521.265625 212.139099 30185194.0 212.172729 110114.8125 212.181366 232174.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016346419 PEPMASS=234.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H17N3O2/c1-7(2)9(10(14)15)12-4-3-8-5-11-6-13-8/h5-7,9,12H,3-4H2,1-2H3,(H,11,13)(H,14,15) INCHIAUX=OFILIMLMBSIPLI-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346419 SCANS=3392 50.065769 3548.021484 50.505001 3310.558594 52.271851 4427.408691 53.878029 3442.127441 57.18475 4292.185059 58.455219 4087.547852 58.529251 29079.335938 66.286461 3925.206787 79.799004 3804.413818 82.257362 4553.118164 91.770699 3555.04248 92.551071 14409.121094 95.061188 5135.1875 104.035767 7286.038574 105.042709 7788.606445 105.070374 7061.398926 117.042526 9970.091797 118.050194 5717.92041 121.074051 5273.671875 123.075142 5247.594238 134.047623 26068.886719 134.052429 21415.558594 134.068787 4133597.75 134.090088 24644.222656 135.043655 6663.535645 140.06749 28785.123047 152.068207 145206.265625 152.080582 9584.925781 166.133743 88699.445312 175.094986 18194.433594 188.115601 474662.15625 206.126572 56682.960938 216.110016 70448.390625 232.391937 5935.11377 234.01857 11264.834961 234.028961 7595.899414 234.072296 94461.828125 234.121002 14669905.0 234.158966 57395.371094 234.170425 93267.992188 234.18425 36111.171875 234.222977 17446.974609 235.869461 5460.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016346420 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-8(10(17)18)5-3-4-6-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15)/t8-,9?/m0/s1 INCHIAUX=PHGOPPDVQIXZIK-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346420 SCANS=3393 60.05632 2719.333008 64.159058 2064.428955 80.647217 2234.67041 84.081329 25797.839844 85.065247 4097.286133 85.68705 2047.901489 86.096817 6803.570312 90.976883 7373.033691 92.5532 4057.344482 99.092216 10564.335938 101.095093 4216.478516 101.973953 2098.694092 109.472237 2184.983643 126.102211 14169.135742 127.086441 10900.126953 128.118286 12380.818359 130.08609 7670.633789 140.143158 22433.726562 144.113007 256948.953125 144.431015 2649.123291 145.14415 12864.151367 168.069107 3954.52832 172.107819 21310.974609 174.091095 5235.99707 181.133423 3822.199219 182.164963 9759.157227 183.149033 26214.392578 184.132919 14483.131836 186.147995 3316.069336 188.126389 12935.121094 189.116531 5332.248047 189.134354 356197.84375 199.191406 40542.925781 201.159348 2794.41626 202.050644 8066.556641 211.144241 4613.763184 220.932877 4053.907959 226.154541 29637.849609 227.138062 26402.064453 229.15358 4525.022949 230.138367 2723.715576 243.18187 11200.99707 244.165329 15732.947266 247.940277 2423.641846 248.05777 3531.016113 272.160126 9468.900391 289.186493 652406.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346421 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-8(10(17)18)5-3-4-6-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15)/t8-,9?/m0/s1 INCHIAUX=PHGOPPDVQIXZIK-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346421 SCANS=3394 56.11269 12051.94043 60.056358 33051.480469 71.982727 15399.342773 72.081451 29098.556641 72.295532 22135.037109 73.064301 18901.291016 84.081337 527545.8125 85.065353 39060.53125 86.096764 83301.164062 90.971588 27178.548828 90.977119 379959.3125 92.551971 56726.890625 94.194832 12211.427734 99.092209 127295.046875 101.095238 71265.859375 102.091751 19479.017578 111.091827 31436.158203 112.076103 16289.586914 114.09111 21866.285156 118.086273 20252.521484 126.102623 206454.6875 127.078033 21908.775391 127.086731 271196.5 128.11821 179971.234375 130.086243 150864.640625 138.127594 29072.230469 140.14328 309493.78125 140.154068 14253.393555 144.113037 4392655.5 144.338257 17962.525391 145.144592 245790.765625 155.154556 14664.822266 156.112473 20076.794922 156.137985 23631.173828 157.169662 16683.390625 158.963928 283907.90625 167.153778 13966.056641 172.10791 314008.96875 174.123718 27766.816406 181.133575 38865.21875 181.543655 14207.491211 182.164917 104126.6875 183.149033 628191.6875 184.001694 40769.585938 184.133148 423487.6875 185.004532 34004.734375 186.149445 27834.867188 188.126297 129421.867188 188.140152 15664.510742 189.134399 5152762.0 189.169708 28254.027344 199.191528 448795.84375 201.159302 72358.460938 211.144348 39826.421875 226.154633 423204.03125 226.95137 73415.351562 227.120361 15571.28418 227.138641 719930.25 229.154724 102951.710938 230.138245 76411.726562 243.181702 115832.679688 244.165237 293623.34375 245.196487 28959.443359 247.165161 64018.164062 272.159607 111031.664062 287.032928 17382.949219 289.119385 79648.765625 289.186554 11070649.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346422 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-8(10(17)18)5-3-4-6-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15)/t8-,9?/m0/s1 INCHIAUX=PHGOPPDVQIXZIK-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346422 SCANS=3395 55.88422 2056.832031 60.056358 4530.770996 60.597221 1880.402954 72.081497 4134.73584 84.081367 55382.761719 85.065102 5435.024414 86.071617 2995.634521 86.09697 10080.842773 90.977127 17755.496094 92.551376 6286.54541 99.092003 18781.996094 101.095062 6050.923828 110.002197 2599.959229 111.091537 3101.767578 111.924248 2124.631348 114.091454 2609.186523 118.086761 2657.201416 122.568314 2251.454834 126.102707 22501.486328 127.086594 22296.121094 128.118164 19569.863281 130.086441 16603.628906 140.143143 48196.164062 144.089676 3805.540283 144.113037 523798.03125 145.144531 28248.53125 155.153488 3217.908447 156.11441 3098.944824 157.169006 3490.743896 172.107956 38021.046875 174.123795 6905.611816 182.165466 12980.736328 183.148987 48381.121094 184.133286 38850.105469 188.126617 19001.822266 189.134384 624399.75 199.191452 72978.664062 201.159637 8412.685547 211.144073 5732.829102 220.93399 7169.152832 226.154663 57572.003906 227.13826 44820.886719 227.158432 3457.721191 227.185822 5519.477051 229.15448 8253.041992 230.137878 4493.853516 243.181671 19774.482422 244.165222 19199.998047 247.165634 3516.935303 247.936478 3490.43457 266.019196 2453.927979 272.159424 13439.691406 289.120453 7761.973633 289.186523 1181062.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346423 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-8(10(17)18)5-3-4-6-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15)/t8-,9?/m0/s1 INCHIAUX=PHGOPPDVQIXZIK-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346423 SCANS=3396 60.056351 6904.081055 70.254799 2308.549561 72.081383 5975.123535 72.295387 5198.760254 72.721367 2504.200195 73.064133 5090.282227 84.076263 6161.036133 84.081306 111813.4375 85.065247 5569.102539 86.071701 6789.580078 86.096909 22985.875 90.977081 3678.800049 92.550987 4173.933594 96.081299 5412.375977 99.092033 41851.304688 99.146797 2732.191162 101.094917 12423.550781 102.09124 4613.70459 111.092041 9833.232422 111.574608 2927.083496 112.075638 3873.717285 114.091232 4013.859863 118.08638 3601.891113 126.102577 45679.785156 127.086502 47455.449219 128.071625 4666.119629 128.118225 51408.796875 128.143356 4114.095703 130.086121 41336.421875 133.084335 3557.500732 138.127533 5515.160156 140.143173 82872.367188 140.154083 3883.153809 144.112991 1029584.6875 144.131042 5544.581055 144.135818 7323.181641 145.144577 59663.113281 155.081253 5209.442383 155.154602 4265.813477 156.112625 5146.438477 157.169968 3939.462891 167.153625 4059.974121 168.137238 3218.339355 172.096069 2139.565186 172.107681 78982.765625 173.115234 2977.070801 174.091263 12800.311523 174.123291 7604.677246 181.133224 7212.681641 182.165115 28356.630859 183.148972 119660.164062 183.161575 2156.739746 184.133087 70774.71875 188.126724 37469.441406 189.134323 1323683.125 189.169357 9360.632812 199.191452 165343.078125 200.174728 4123.40918 201.158401 15190.420898 210.1595 3334.441406 211.143799 12002.900391 226.154617 114613.710938 227.138519 97381.132812 227.185562 5329.629883 228.170776 3096.764404 229.154343 15345.902344 230.137924 12327.360352 243.181137 48910.632812 244.165024 47420.394531 247.164337 8729.870117 247.938965 13728.456055 272.160065 25507.169922 289.060669 3574.980713 289.11911 12175.837891 289.186462 2385831.25 289.211426 36721.914062 289.254089 17359.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016346424 PEPMASS=311.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-8(10(17)18)5-3-4-6-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15)/t8-,9?/m0/s1 INCHIAUX=PHGOPPDVQIXZIK-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346424 SCANS=3397 52.77845 3388.562012 53.654621 3357.14624 54.455769 2388.826416 54.863991 2348.01709 58.593849 2900.803223 62.98251 3464.59375 63.540119 2460.445068 64.018883 2437.640869 77.790489 4602.978027 79.978493 3039.759033 84.08149 7691.932617 89.411133 2809.213135 92.551826 18188.824219 94.753304 2600.636719 101.673553 2972.100098 106.062866 8661.478516 126.102379 11785.414062 140.068146 35074.195312 144.1129 13367.557617 148.08429 36344.15625 149.068375 43108.78125 150.052185 9658.756836 150.100357 7540.892578 151.084045 30180.183594 152.068436 34540.628906 166.094849 205469.734375 167.126633 25593.802734 169.094315 14383.138672 172.108734 3870.537354 176.029099 11862.214844 176.062836 4150.346191 176.079193 324678.03125 177.063354 27684.796875 179.152069 20110.839844 180.006058 15391.645508 184.00148 24992.699219 185.004272 30263.902344 185.996567 20833.248047 193.080719 3545.932373 193.088165 5141.449707 193.105927 63379.988281 194.075485 3931.440918 194.089813 189720.75 196.105438 13362.449219 200.093094 3357.609375 200.291504 3745.686279 204.146896 9408.603516 206.114761 7511.3125 209.09964 5251.059082 211.075043 9286.438477 211.116272 1355397.25 221.151321 6489.027832 221.173309 146261.34375 222.157288 13620.952148 223.141541 14394.914062 248.135468 22829.417969 249.167755 17449.904297 251.136353 66195.25 252.121231 9586.436523 255.461411 3834.977295 265.134094 7384.302734 265.163025 202246.734375 266.14743 7576.759766 267.178223 8699.106445 269.146973 55550.289062 276.1315 6370.87793 293.157562 20920.53125 294.113983 2502.630859 294.141693 137650.578125 311.071991 6176.677734 311.093475 16566.240234 311.108887 10462.532227 311.168335 2341616.25 311.228241 13422.554688 311.24292 18544.347656 328.771454 3346.098877 END IONS BEGIN IONS TITLE=CCMSLIB00016346425 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-12(14)15-6-4-3-5-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16)/t8-,9?/m0/s1 INCHIAUX=JHSKPSVVLBLTAV-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346425 SCANS=3398 60.05632 2719.333008 64.159058 2064.428955 80.647217 2234.67041 84.081329 25797.839844 85.065247 4097.286133 85.68705 2047.901489 86.096817 6803.570312 90.976883 7373.033691 92.5532 4057.344482 99.092216 10564.335938 101.095093 4216.478516 101.973953 2098.694092 109.472237 2184.983643 126.102211 14169.135742 127.086441 10900.126953 128.118286 12380.818359 130.08609 7670.633789 140.143158 22433.726562 144.113007 256948.953125 144.431015 2649.123291 145.14415 12864.151367 168.069107 3954.52832 172.107819 21310.974609 174.091095 5235.99707 181.133423 3822.199219 182.164963 9759.157227 183.149033 26214.392578 184.132919 14483.131836 186.147995 3316.069336 188.126389 12935.121094 189.116531 5332.248047 189.134354 356197.84375 199.191406 40542.925781 201.159348 2794.41626 202.050644 8066.556641 211.144241 4613.763184 220.932877 4053.907959 226.154541 29637.849609 227.138062 26402.064453 229.15358 4525.022949 230.138367 2723.715576 243.18187 11200.99707 244.165329 15732.947266 247.940277 2423.641846 248.05777 3531.016113 272.160126 9468.900391 289.186493 652406.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346426 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-12(14)15-6-4-3-5-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16)/t8-,9?/m0/s1 INCHIAUX=JHSKPSVVLBLTAV-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346426 SCANS=3399 56.11269 12051.94043 60.056358 33051.480469 71.982727 15399.342773 72.081451 29098.556641 72.295532 22135.037109 73.064301 18901.291016 84.081337 527545.8125 85.065353 39060.53125 86.096764 83301.164062 90.971588 27178.548828 90.977119 379959.3125 92.551971 56726.890625 94.194832 12211.427734 99.092209 127295.046875 101.095238 71265.859375 102.091751 19479.017578 111.091827 31436.158203 112.076103 16289.586914 114.09111 21866.285156 118.086273 20252.521484 126.102623 206454.6875 127.078033 21908.775391 127.086731 271196.5 128.11821 179971.234375 130.086243 150864.640625 138.127594 29072.230469 140.14328 309493.78125 140.154068 14253.393555 144.113037 4392655.5 144.338257 17962.525391 145.144592 245790.765625 155.154556 14664.822266 156.112473 20076.794922 156.137985 23631.173828 157.169662 16683.390625 158.963928 283907.90625 167.153778 13966.056641 172.10791 314008.96875 174.123718 27766.816406 181.133575 38865.21875 181.543655 14207.491211 182.164917 104126.6875 183.149033 628191.6875 184.001694 40769.585938 184.133148 423487.6875 185.004532 34004.734375 186.149445 27834.867188 188.126297 129421.867188 188.140152 15664.510742 189.134399 5152762.0 189.169708 28254.027344 199.191528 448795.84375 201.159302 72358.460938 211.144348 39826.421875 226.154633 423204.03125 226.95137 73415.351562 227.120361 15571.28418 227.138641 719930.25 229.154724 102951.710938 230.138245 76411.726562 243.181702 115832.679688 244.165237 293623.34375 245.196487 28959.443359 247.165161 64018.164062 272.159607 111031.664062 287.032928 17382.949219 289.119385 79648.765625 289.186554 11070649.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346427 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-12(14)15-6-4-3-5-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16)/t8-,9?/m0/s1 INCHIAUX=JHSKPSVVLBLTAV-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346427 SCANS=3400 55.88422 2056.832031 60.056358 4530.770996 60.597221 1880.402954 72.081497 4134.73584 84.081367 55382.761719 85.065102 5435.024414 86.071617 2995.634521 86.09697 10080.842773 90.977127 17755.496094 92.551376 6286.54541 99.092003 18781.996094 101.095062 6050.923828 110.002197 2599.959229 111.091537 3101.767578 111.924248 2124.631348 114.091454 2609.186523 118.086761 2657.201416 122.568314 2251.454834 126.102707 22501.486328 127.086594 22296.121094 128.118164 19569.863281 130.086441 16603.628906 140.143143 48196.164062 144.089676 3805.540283 144.113037 523798.03125 145.144531 28248.53125 155.153488 3217.908447 156.11441 3098.944824 157.169006 3490.743896 172.107956 38021.046875 174.123795 6905.611816 182.165466 12980.736328 183.148987 48381.121094 184.133286 38850.105469 188.126617 19001.822266 189.134384 624399.75 199.191452 72978.664062 201.159637 8412.685547 211.144073 5732.829102 220.93399 7169.152832 226.154663 57572.003906 227.13826 44820.886719 227.158432 3457.721191 227.185822 5519.477051 229.15448 8253.041992 230.137878 4493.853516 243.181671 19774.482422 244.165222 19199.998047 247.165634 3516.935303 247.936478 3490.43457 266.019196 2453.927979 272.159424 13439.691406 289.120453 7761.973633 289.186523 1181062.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346428 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-12(14)15-6-4-3-5-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16)/t8-,9?/m0/s1 INCHIAUX=JHSKPSVVLBLTAV-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346428 SCANS=3401 60.056351 6904.081055 70.254799 2308.549561 72.081383 5975.123535 72.295387 5198.760254 72.721367 2504.200195 73.064133 5090.282227 84.076263 6161.036133 84.081306 111813.4375 85.065247 5569.102539 86.071701 6789.580078 86.096909 22985.875 90.977081 3678.800049 92.550987 4173.933594 96.081299 5412.375977 99.092033 41851.304688 99.146797 2732.191162 101.094917 12423.550781 102.09124 4613.70459 111.092041 9833.232422 111.574608 2927.083496 112.075638 3873.717285 114.091232 4013.859863 118.08638 3601.891113 126.102577 45679.785156 127.086502 47455.449219 128.071625 4666.119629 128.118225 51408.796875 128.143356 4114.095703 130.086121 41336.421875 133.084335 3557.500732 138.127533 5515.160156 140.143173 82872.367188 140.154083 3883.153809 144.112991 1029584.6875 144.131042 5544.581055 144.135818 7323.181641 145.144577 59663.113281 155.081253 5209.442383 155.154602 4265.813477 156.112625 5146.438477 157.169968 3939.462891 167.153625 4059.974121 168.137238 3218.339355 172.096069 2139.565186 172.107681 78982.765625 173.115234 2977.070801 174.091263 12800.311523 174.123291 7604.677246 181.133224 7212.681641 182.165115 28356.630859 183.148972 119660.164062 183.161575 2156.739746 184.133087 70774.71875 188.126724 37469.441406 189.134323 1323683.125 189.169357 9360.632812 199.191452 165343.078125 200.174728 4123.40918 201.158401 15190.420898 210.1595 3334.441406 211.143799 12002.900391 226.154617 114613.710938 227.138519 97381.132812 227.185562 5329.629883 228.170776 3096.764404 229.154343 15345.902344 230.137924 12327.360352 243.181137 48910.632812 244.165024 47420.394531 247.164337 8729.870117 247.938965 13728.456055 272.160065 25507.169922 289.060669 3574.980713 289.11911 12175.837891 289.186462 2385831.25 289.211426 36721.914062 289.254089 17359.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016346429 PEPMASS=311.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)9(11(19)20)16-12(14)15-6-4-3-5-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16)/t8-,9?/m0/s1 INCHIAUX=JHSKPSVVLBLTAV-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346429 SCANS=3402 52.77845 3388.562012 53.654621 3357.14624 54.455769 2388.826416 54.863991 2348.01709 58.593849 2900.803223 62.98251 3464.59375 63.540119 2460.445068 64.018883 2437.640869 77.790489 4602.978027 79.978493 3039.759033 84.08149 7691.932617 89.411133 2809.213135 92.551826 18188.824219 94.753304 2600.636719 101.673553 2972.100098 106.062866 8661.478516 126.102379 11785.414062 140.068146 35074.195312 144.1129 13367.557617 148.08429 36344.15625 149.068375 43108.78125 150.052185 9658.756836 150.100357 7540.892578 151.084045 30180.183594 152.068436 34540.628906 166.094849 205469.734375 167.126633 25593.802734 169.094315 14383.138672 172.108734 3870.537354 176.029099 11862.214844 176.062836 4150.346191 176.079193 324678.03125 177.063354 27684.796875 179.152069 20110.839844 180.006058 15391.645508 184.00148 24992.699219 185.004272 30263.902344 185.996567 20833.248047 193.080719 3545.932373 193.088165 5141.449707 193.105927 63379.988281 194.075485 3931.440918 194.089813 189720.75 196.105438 13362.449219 200.093094 3357.609375 200.291504 3745.686279 204.146896 9408.603516 206.114761 7511.3125 209.09964 5251.059082 211.075043 9286.438477 211.116272 1355397.25 221.151321 6489.027832 221.173309 146261.34375 222.157288 13620.952148 223.141541 14394.914062 248.135468 22829.417969 249.167755 17449.904297 251.136353 66195.25 252.121231 9586.436523 255.461411 3834.977295 265.134094 7384.302734 265.163025 202246.734375 266.14743 7576.759766 267.178223 8699.106445 269.146973 55550.289062 276.1315 6370.87793 293.157562 20920.53125 294.113983 2502.630859 294.141693 137650.578125 311.071991 6176.677734 311.093475 16566.240234 311.108887 10462.532227 311.168335 2341616.25 311.228241 13422.554688 311.24292 18544.347656 328.771454 3346.098877 END IONS BEGIN IONS TITLE=CCMSLIB00016346430 PEPMASS=232.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H17NO5/c1-5(2)8(10(15)16)11-4-6(12)3-7(11)9(13)14/h5-8,12H,3-4H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=RZPOILIIUSUZHL-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346430 SCANS=3403 57.07058 2983.928711 67.875793 1741.209839 72.081253 5096.791016 76.189583 1949.03833 81.03392 2982.376953 84.081146 3950.591064 86.060432 4383.749512 86.096764 9788.303711 92.553093 2811.442627 105.069969 4610.124512 111.044701 3599.5625 126.090714 2045.46875 130.049698 4758.11084 130.086182 15938.931641 130.315735 2246.263672 140.106735 20270.623047 140.143204 140977.21875 140.154343 4471.765137 144.080032 3300.165039 150.090286 2474.481689 158.117645 14559.916992 158.153778 6806.320801 159.068039 2893.126953 168.101822 6844.16748 169.99559 3462.493164 174.091171 116501.429688 186.077744 6608.950195 186.085678 4177.777832 186.112335 871615.5625 186.148453 588922.1875 232.117661 239339.203125 232.15358 94365.164062 232.205261 21112.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016346431 PEPMASS=298.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO6/c1-7(2)12(14(20)21)15-9(13(18)19)5-8-3-4-10(16)11(17)6-8/h3-4,6-7,9,12,15-17H,5H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=NWWJDYDSRUQPQW-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346431 SCANS=3404 51.22028 1967.866455 53.887459 1954.530029 56.293049 2227.529541 72.081497 36039.441406 92.551407 2797.862061 107.049088 3132.833496 111.044273 10180.412109 118.078033 1614.156982 118.086357 45423.773438 123.044067 4956.435059 128.070557 3040.533936 135.044022 66514.171875 137.059616 6510.88623 139.038803 134752.078125 139.04985 4751.348633 149.059189 3335.382568 151.062592 25291.847656 152.07045 38374.183594 153.054764 2703.748535 163.038666 35169.773438 171.080688 2696.585205 181.04924 106718.890625 189.090927 16364.53418 206.102188 3830.062744 206.117249 197376.234375 208.102493 2207.166748 224.127426 7080.699707 235.09642 7841.879883 252.052948 3024.459473 252.122604 678441.5625 298.127899 239762.0625 298.275146 3018.93335 298.313354 4094.00293 298.346222 21821.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016346432 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346432 SCANS=3405 50.81995 1573.698242 53.172489 1705.710815 57.070549 4174.607422 63.65398 1993.096436 72.081367 11106.056641 72.084648 1724.530884 78.636879 1896.369995 84.081322 3135.959961 86.097061 11938.09082 105.070152 2009.173096 130.086105 24007.830078 134.640991 1902.555054 140.10675 5999.785156 140.143143 211542.203125 158.117111 5456.216309 158.153534 10010.230469 174.09108 47400.5625 186.112564 235218.9375 186.14856 824050.625 186.182907 5186.321289 197.11763 2012.829834 197.450424 2538.848389 221.712692 2616.378662 225.028061 2063.160645 232.117416 65974.242188 232.153717 117439.945312 232.205414 20640.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016346433 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346433 SCANS=3406 53.54137 2476.947021 55.055328 4328.601562 57.07069 5501.461914 60.030891 2687.131592 68.505966 2589.318115 69.070419 3023.023193 69.59156 2934.446289 72.081337 26560.003906 73.065697 3691.004639 76.678917 2940.808594 84.081329 12076.25293 86.097031 26694.732422 91.054581 7738.853027 92.551483 7546.387695 95.451363 3176.693115 98.096764 5560.445801 100.532013 3291.880127 101.348457 3452.496338 114.091568 3694.227783 114.127678 7819.813477 115.054237 4017.160889 115.131287 9078.241211 130.086212 57337.433594 131.07309 5959.713867 140.143188 517281.15625 143.072968 13705.049805 144.080444 3984.00293 154.094193 3750.518799 158.117523 4475.977539 158.153549 24676.378906 159.067871 47581.277344 161.08168 7621.083984 162.055023 4238.063965 162.090897 5192.026367 164.00824 10847.583984 168.138031 69388.945312 173.136307 10187.979492 174.05954 13801.65332 174.091141 2133845.5 174.122879 13814.105469 175.09758 50426.402344 186.113937 12362.438477 186.121796 9565.702148 186.148621 2179311.25 186.18335 13503.162109 187.18251 3825.724121 191.07959 3381.7854 191.117645 46266.351562 204.12291 7008.722168 211.871613 3316.960938 232.081024 3330.300537 232.154068 678681.875 232.201797 22163.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016346434 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346434 SCANS=3407 52.358219 1611.485962 54.245289 1370.077271 56.050171 7701.29834 56.118038 1571.348877 64.332733 1635.560059 71.086037 5834.526367 72.081169 1884.411987 72.311996 1556.278198 74.060654 4375.074707 84.583023 1714.181152 91.194153 1686.213745 92.552109 3449.921143 98.893021 1663.475952 102.048424 3298.686279 102.055313 98506.59375 102.061279 2416.856445 102.991348 1794.263672 105.070251 2155.009033 116.070297 5325.569336 117.716263 1961.185547 120.065559 20856.632812 144.065475 21338.013672 154.121017 2411.425781 160.386246 1914.344604 162.075912 22465.851562 172.132996 70735.523438 174.091232 17423.927734 186.148819 12993.235352 190.143509 4550.506348 215.12532 2203.833984 232.133759 6262.859863 232.153946 66189.148438 232.206085 14530.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016346435 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346435 SCANS=3408 53.313271 1572.681763 56.6898 1947.540894 59.780281 1827.839355 72.081253 6680.612793 81.033737 2399.718994 84.081207 2363.870605 85.043877 1996.61853 86.060303 7542.660645 86.09668 5698.987305 89.041962 2015.508057 92.550011 2441.796143 117.069366 3195.834229 130.049393 3938.230713 130.086136 10783.205078 140.10704 18973.152344 140.131851 3055.370605 140.143158 140690.84375 140.150986 2952.457275 140.154221 5231.20459 150.05777 2179.612305 158.11731 17624.873047 158.153641 3587.456543 168.101715 7253.482422 174.091125 72841.484375 186.112274 784752.875 186.148407 533741.4375 215.12619 2085.239258 216.910812 2244.920166 232.093323 4488.329102 232.117661 221623.03125 232.153625 84725.695312 232.204758 17948.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016346436 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346436 SCANS=3409 52.88575 1789.323608 54.43409 1788.890991 55.055321 3058.927002 56.26984 1869.367798 56.272919 1937.264648 57.070759 6415.523926 65.986412 1952.954346 68.311958 2685.10791 69.070847 2537.348633 70.929688 1893.313599 71.0737 3828.279297 72.081512 22815.339844 78.01503 1993.617798 79.63623 2130.714355 84.081352 21666.978516 85.08474 8303.091797 86.096947 39245.355469 90.594116 2395.007568 92.547737 3852.745361 92.553864 12500.981445 94.523483 2329.669189 98.096916 4787.038086 109.331779 2566.088867 117.960136 2356.328613 128.090546 3867.384766 128.118683 3423.754395 129.121948 7430.563477 129.14682 7704.236328 129.155624 2070.498291 130.086227 60349.539062 133.059174 2030.997192 137.081894 7571.538574 138.085678 6466.306152 140.143219 583043.125 141.937607 2358.922852 144.112976 24904.5625 145.117172 31430.189453 158.153824 32512.447266 164.037476 12034.308594 172.133743 2740.364258 172.152206 5834.677734 173.111084 2781.602539 173.137085 5694.361816 174.091064 77174.757812 175.098099 17347.505859 186.11412 14990.272461 186.121918 11447.911133 186.148651 2069844.625 186.184006 13358.71582 187.61026 2362.546143 204.124542 7500.940918 215.157471 7602.973145 232.154099 439146.5625 232.18396 115384.953125 232.205322 9923.368164 END IONS BEGIN IONS TITLE=CCMSLIB00016346437 PEPMASS=240.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C8H17NO5S/c1-6(2)7(8(10)11)9(3)4-5-15(12,13)14/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13,14) INCHIAUX=MKIRYKUBVWBBGR-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346437 SCANS=3410 50.746849 2030.431274 50.82431 2073.138672 55.05513 6859.802734 57.03418 2596.31543 58.066051 5279.942383 59.049999 5764.291992 60.021679 4272.729492 70.065987 13593.742188 74.803177 2610.520752 75.199242 2637.303955 84.08107 17046.292969 85.083931 4796.12207 85.089111 102933.601562 86.097076 7170.097168 91.054527 3618.366211 92.549179 13035.900391 92.555481 4518.871094 98.096642 19831.119141 101.114754 2837.404785 105.069748 10760.547852 112.11232 9514.623047 113.120087 6102.679199 116.107452 5873.139648 122.018478 6585.69043 122.027023 106676.960938 130.12085 2983.727051 138.021637 52115.296875 140.026428 4568.32373 140.037323 112339.460938 140.045425 2040.331787 144.101685 26710.326172 158.117264 6133.982422 166.052994 11420.635742 179.060471 12758.831055 192.777267 4092.434082 194.005432 6008.144531 194.026291 7186.071289 194.036743 16901.140625 194.047272 48887.097656 194.055588 36426.898438 194.08429 7066720.5 194.113754 40805.453125 194.121216 48342.148438 194.131927 16021.708008 194.141708 8090.131836 194.153519 9806.148438 195.40538 3694.234863 240.038361 14027.987305 240.089462 2265570.5 240.173553 22659.894531 240.268478 9221.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016346438 PEPMASS=262.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C8H17NO5S/c1-6(2)7(8(10)11)9(3)4-5-15(12,13)14/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13,14) INCHIAUX=MKIRYKUBVWBBGR-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346438 SCANS=3411 52.56366 2282.046387 54.015949 2239.614502 55.054939 5233.372559 56.050282 4451.417969 56.129791 2115.253906 59.050129 2833.378418 59.09473 2095.326172 62.336521 1812.002319 63.611622 2396.062012 71.073502 2391.637207 72.081558 14391.928711 73.065521 14613.84668 74.02446 2623.351074 83.049454 4553.894043 92.550789 7903.915039 94.169647 2044.279419 95.085777 5985.137695 96.081078 2755.701904 101.059837 12192.557617 102.05529 41598.722656 105.070427 4267.771484 108.078392 3203.701172 110.096649 56747.371094 112.075722 15420.047852 112.112297 52819.960938 114.055077 17372.765625 128.106903 54623.871094 130.086304 26886.003906 130.977234 22475.544922 136.11232 2312.833008 138.091171 12701.59668 140.070602 12537.146484 144.101715 6284.453613 145.049194 8810.032227 145.105286 5019.418457 154.083755 2260.930908 156.101715 320185.3125 158.080612 12240.585938 158.117096 5414.307129 160.003784 3038.309814 162.019592 7080.647949 170.117569 11591.076172 174.112228 394004.84375 180.098145 2279.394775 184.096527 58905.433594 189.138062 3647.796387 202.10704 466170.4375 202.146896 3229.348877 213.040497 2451.802734 216.023239 7528.588379 216.066177 1312888.375 216.12233 124096.789062 220.117767 35854.015625 227.126755 2664.140625 234.076126 4934.419434 245.144974 8880.644531 248.157913 2545.090576 259.804749 2453.044189 262.071442 438875.5 262.10318 2704.743408 262.128082 129379.851562 262.151825 4053.077637 262.18161 16377.740234 262.210938 4058.551514 262.252808 25280.041016 280.083008 4672.766113 END IONS BEGIN IONS TITLE=CCMSLIB00016346439 PEPMASS=257.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C8H17NO5S/c1-6(2)7(8(10)11)9(3)4-5-15(12,13)14/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13,14) INCHIAUX=MKIRYKUBVWBBGR-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346439 SCANS=3412 52.623039 1792.812378 60.02132 3045.418213 60.437809 1719.482544 61.402962 2059.25415 64.558121 2192.791016 66.902184 1939.880005 70.107857 2128.178711 74.163383 2396.057129 81.709488 2166.515137 85.089104 8400.462891 91.467957 2037.877319 92.552513 3801.084717 100.683212 2181.825195 122.026779 8527.890625 134.920212 2542.788818 138.021973 3752.658936 140.037643 10525.082031 144.101074 4572.524414 166.13353 2613.326904 167.137619 2449.036621 177.231201 2182.063232 177.248474 2257.992188 180.06839 18819.007812 194.047089 9895.996094 194.055893 3876.896729 194.08429 1249549.375 194.120743 9119.110352 194.131714 3471.637207 198.223145 3141.244385 216.066849 10503.496094 226.073151 17639.121094 240.089493 1338597.125 240.140594 8520.588867 257.264069 2707.511475 257.302155 9083.638672 END IONS BEGIN IONS TITLE=CCMSLIB00016346440 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-5(2)8(10(14)15)12-9(11(16)17)6(3)18-7(4)13/h5-6,8-9,12H,1-4H3,(H,14,15)(H,16,17)/t6-,8?,9+/m1/s1 INCHIAUX=KGFDVOLSXPHSMJ-MSSDQNSGSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346440 SCANS=3413 55.05513 5893.316895 56.050289 8883.265625 56.480061 1774.631836 57.07058 3237.332031 70.065811 2234.857666 71.073692 3314.619385 71.210564 2171.067383 72.081543 13496.917969 73.065552 11146.138672 74.060623 2731.682129 83.049698 2826.845703 84.081146 2026.515015 85.101501 2940.625244 90.03772 4246.106934 90.977074 5511.644043 92.554604 2520.924805 95.085793 6479.663574 101.060143 13026.013672 102.055321 41250.265625 105.070213 39841.527344 110.096657 47434.679688 112.076057 18951.900391 112.112442 20186.738281 112.310349 2083.710693 114.055443 11042.966797 118.032204 2203.008057 122.096527 6615.066895 128.107071 45947.21875 130.086166 24502.568359 136.042511 4687.801758 138.091339 12091.517578 140.070312 9974.091797 144.080383 9809.84082 144.102997 2582.421387 145.04921 7006.973633 145.084091 15298.150391 145.10524 2977.085938 156.101807 331618.9375 158.081284 9650.25 158.11705 3648.137939 169.085449 4468.367188 170.117126 5719.538574 174.112305 415025.28125 175.095825 3059.427979 184.096512 56375.675781 189.138672 4704.256348 202.067795 3073.648193 202.107147 502605.3125 216.122803 104602.242188 220.117584 35816.167969 245.145264 9559.388672 262.128113 138703.6875 262.182159 14324.15918 262.220825 4099.572754 262.252441 59846.835938 262.280121 2875.229248 END IONS BEGIN IONS TITLE=CCMSLIB00016346441 PEPMASS=320.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21NO8/c1-7(2)11(13(20)21)14-8(12(18)19)5-6-22-10(17)4-3-9(15)16/h7-8,11,14H,3-6H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)/t8-,11?/m0/s1 INCHIAUX=SFIUQKQMNIVLDA-YMNIQAILSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:3120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346441 SCANS=3414 63.145569 2101.917969 63.938221 1845.136597 70.9077 1707.572876 71.073593 2292.170166 77.795326 1740.157715 84.081429 3487.829102 92.551819 6125.316895 94.266327 2123.939209 101.023483 4386.487793 101.442459 1986.817261 103.986748 2177.516113 110.096863 10585.696289 113.289467 2253.493408 118.137383 2413.254883 128.106827 8443.222656 130.085709 3731.735352 156.088135 3148.862061 156.10173 175172.875 156.115005 4817.120605 174.112198 44288.148438 202.106934 29960.523438 220.117615 11371.503906 246.352982 2037.383423 260.521851 2228.496826 274.128113 79935.59375 274.158325 3249.369629 294.791351 2288.703125 320.099182 3856.790771 320.133514 38298.585938 320.208862 2326.156494 320.292206 5960.616699 END IONS BEGIN IONS TITLE=CCMSLIB00016346442 PEPMASS=320.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21NO8/c1-7(2)11(13(20)21)14-8(12(18)19)5-6-22-10(17)4-3-9(15)16/h7-8,11,14H,3-6H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)/t8-,11?/m0/s1 INCHIAUX=SFIUQKQMNIVLDA-YMNIQAILSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346442 SCANS=3415 57.64941 1858.51123 65.290451 2368.914795 80.532898 1890.388184 82.936279 1897.367676 84.08136 7624.78125 91.432251 2041.782715 92.550682 3415.880615 93.696091 2209.220947 101.023376 11067.208008 103.039543 2414.334473 110.096741 18432.708984 128.070999 4272.04834 128.106995 21070.972656 130.086655 5454.909668 131.557358 2228.168701 139.632263 2174.111572 144.101608 3323.407471 156.10173 356545.0 174.096649 2810.175049 174.112259 117048.1875 184.00061 11720.320312 202.107071 98991.765625 203.054123 2807.125732 220.11763 49597.6875 274.128052 144650.234375 313.252991 2274.305664 313.295959 2839.490479 320.094849 4134.155762 320.133331 111306.117188 320.213226 6563.785156 320.255859 3617.654785 320.293915 4641.524414 END IONS BEGIN IONS TITLE=CCMSLIB00016346443 PEPMASS=320.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21NO8/c1-7(2)11(13(20)21)14-8(12(18)19)5-6-22-10(17)4-3-9(15)16/h7-8,11,14H,3-6H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)/t8-,11?/m0/s1 INCHIAUX=SFIUQKQMNIVLDA-YMNIQAILSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346443 SCANS=3416 51.841129 1639.535889 84.081146 3060.509033 101.023582 4794.118652 110.096626 17170.279297 116.155113 1949.990601 121.065758 2347.32251 128.070297 3024.687256 128.106445 12368.483398 130.086212 3879.140381 133.401306 2160.564697 149.726471 2417.413574 156.088516 5291.544922 156.1017 214905.3125 167.861328 2264.963135 174.112274 65077.59375 202.106964 41136.089844 220.117416 20605.919922 233.106216 2386.499756 236.586166 2487.815186 274.12793 103331.648438 274.158203 4063.127197 320.134796 55521.5625 320.215027 5013.674316 320.257355 4585.108398 320.293549 6021.290039 END IONS BEGIN IONS TITLE=CCMSLIB00016346444 PEPMASS=342.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21NO8/c1-7(2)11(13(20)21)14-8(12(18)19)5-6-22-10(17)4-3-9(15)16/h7-8,11,14H,3-6H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)/t8-,11?/m0/s1 INCHIAUX=SFIUQKQMNIVLDA-YMNIQAILSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346444 SCANS=3417 59.510509 2055.535156 60.626919 1932.799805 62.992729 1634.265015 72.829903 1677.041138 92.550636 5068.233398 95.09285 2165.776367 131.129318 2626.99707 141.015717 6850.870117 152.066803 2393.429199 161.093491 2370.961426 178.084534 2821.830566 191.978256 2319.248779 196.094986 2502.643555 197.041718 30207.806641 224.052505 6509.599121 224.089279 5791.640625 231.134872 2731.920166 234.109512 5898.776855 242.063065 72529.40625 242.100296 4521.369141 250.124619 2374.609619 252.119186 4392.681152 294.769989 2375.363525 296.133423 7001.843262 325.308228 4636.015625 332.966461 2220.201904 333.449707 2544.140869 342.115234 176391.21875 342.176758 3318.550293 342.334625 5827.626465 END IONS BEGIN IONS TITLE=CCMSLIB00016346445 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-10(2)12(13(15)16)14-9-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16) INCHIAUX=ALHZDGLEZWHHFP-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346445 SCANS=3418 51.023869 305556.625 53.33065 194021.6875 55.536369 185976.421875 57.660381 208220.46875 70.066368 366299.9375 70.08783 181729.796875 72.081459 2076598.625 77.039413 503660.59375 79.054871 665931.5625 84.081306 227567.890625 86.373016 193698.375 87.220093 220786.6875 88.783432 194236.109375 92.551086 407695.65625 95.049583 265316.75 103.054337 997265.3125 105.055641 770701.625 105.07019 153036960.0 105.081543 806586.0625 105.08493 1068667.125 110.81955 215732.96875 130.08609 820342.0 133.305374 218335.46875 167.044464 228586.296875 176.111176 1056074.375 176.118179 538350.375 176.143173 153744272.0 176.174698 1145398.5 199.568863 227259.65625 222.148499 117387672.0 222.192856 846916.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346446 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-10(2)12(13(15)16)14-9-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16) INCHIAUX=ALHZDGLEZWHHFP-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346446 SCANS=3419 51.02187 85327.601562 51.024059 174437.171875 52.591919 84584.289062 53.039501 85982.28125 55.536221 279621.5625 62.243229 85606.273438 70.066513 396846.21875 72.081444 2331403.0 72.085114 221361.8125 74.079308 89172.960938 77.039543 513614.90625 78.922798 104597.585938 79.054817 976532.6875 84.081306 147797.515625 91.054947 163793.96875 92.550247 148075.703125 95.049423 304890.65625 102.091423 222174.5625 102.16819 91101.054688 103.054466 1156693.375 104.062828 129239.445312 105.043121 93486.359375 105.046806 319969.4375 105.055588 1304316.0 105.058434 1042855.375 105.070198 177986224.0 105.081528 968128.8125 105.085114 1169340.75 105.089104 497522.59375 105.09771 234306.46875 117.070061 118528.046875 120.081543 141092.828125 130.086258 926867.25 135.044098 288525.9375 146.095428 228806.0625 152.071777 108521.695312 176.093033 206563.734375 176.102036 361505.1875 176.111298 1198267.5 176.117538 844462.1875 176.143173 170928080.0 176.168549 1055070.375 176.175293 1178309.375 176.183716 441154.375 176.202896 239254.03125 204.138901 169229.59375 222.102997 738728.75 222.148514 122197776.0 222.194077 756645.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346447 PEPMASS=277.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C15H20N2O3/c1-9(2)14(15(19)20)16-6-5-10-8-17-13-4-3-11(18)7-12(10)13/h3-4,7-9,14,16-18H,5-6H2,1-2H3,(H,19,20) INCHIAUX=YOGCMAMUEGNGHY-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346447 SCANS=3420 72.081337 2318.008789 83.060547 7256.777832 84.081329 3779.075928 88.039833 16516.986328 92.552544 5164.535645 95.060562 5513.812012 100.850227 2005.293823 102.054962 6932.187012 105.070038 4854.72998 112.086823 6100.362793 116.070518 5999.118164 117.069977 4433.19043 118.050247 2378.493652 118.0653 2439.298096 120.054573 3020.788574 120.065201 2557.297363 122.09642 5060.93457 128.070648 12217.350586 128.094162 2308.151611 132.08075 46537.847656 138.066101 7634.069336 143.072647 6030.475586 143.115509 2568.820068 144.057114 11665.116211 144.061661 7037.567383 144.080627 1404714.25 144.104019 9210.140625 146.080902 41971.613281 146.096283 4021.377686 156.166306 2951.937988 158.117996 3520.664307 159.120972 5614.418945 160.0755 75923.390625 161.017807 2584.358643 161.075455 3051.973877 162.076218 6944.425781 166.04921 3811.081543 172.112061 5811.937012 174.091171 14869.03418 186.127808 7125.098633 187.122513 2975.981689 190.143555 2504.525391 195.076508 3477.640381 204.422363 2336.025635 215.153824 3145.216064 218.097946 2185.915283 231.149063 23254.435547 236.12674 2734.425293 238.227478 3698.444824 249.032669 2526.84082 259.144257 10578.475586 260.128204 3573.92334 277.154907 184098.359375 277.215576 7920.139648 END IONS BEGIN IONS TITLE=CCMSLIB00016346448 PEPMASS=226.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C7H15NO5S/c1-5(2)6(7(9)10)8-3-4-14(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12,13) INCHIAUX=WDIOGHSWZNHZHN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346448 SCANS=3421 55.05537 24817.634766 56.04789 10864.073242 56.0508 27908.087891 70.06604 18184.021484 71.07354 49049.742188 72.081543 9874.208008 81.070381 6086.041016 81.397293 4712.350586 84.081497 12349.084961 92.549026 8961.582031 92.55394 9720.895508 96.081627 5257.21875 97.08902 6634.282227 98.096786 56048.207031 99.105164 17123.060547 104.988701 5556.907715 105.033813 20281.306641 105.070183 14831.397461 108.011612 491980.28125 108.995567 5356.897949 124.006409 32327.589844 126.022293 31333.921875 132.965958 4871.986816 161.969116 11384.574219 162.006729 8412.680664 162.058304 19042.496094 166.665253 5405.813477 178.894409 6005.171875 178.910553 7239.936523 179.997391 12414.28418 180.025848 33676.734375 180.035782 76994.109375 180.068634 12884849.0 180.094269 45972.726562 180.102051 91896.382812 180.129974 15053.688477 180.148758 11207.181641 222.816513 5269.234375 226.073883 1751822.375 226.12088 20436.783203 226.158539 14819.602539 226.252792 9980.138672 231.733627 5586.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016346449 PEPMASS=248.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C7H15NO5S/c1-5(2)6(7(9)10)8-3-4-14(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12,13) INCHIAUX=WDIOGHSWZNHZHN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346449 SCANS=3422 67.041367 1817.013916 89.681793 2002.776855 92.549889 2615.415283 105.070267 28294.808594 112.086868 4131.077148 122.096336 12609.914062 124.086937 13674.675781 125.090218 9168.397461 130.977432 1951.775635 137.082535 2274.286865 142.086273 3642.298584 146.070984 2223.217041 148.038895 6422.163086 153.054565 2141.204346 170.404007 2032.270508 182.641739 1916.162476 188.09021 2559.979248 192.102112 4449.518555 202.050476 791405.8125 202.089249 6101.68457 202.103012 1946.19165 204.736588 2213.163086 220.061356 4371.466309 220.097504 3035.292725 221.142365 2881.044922 231.134781 4253.189941 248.055832 219832.453125 248.090637 13757.119141 248.163513 11335.061523 248.19989 3698.008301 248.236771 155773.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016346450 PEPMASS=243.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C7H15NO5S/c1-5(2)6(7(9)10)8-3-4-14(11,12)13/h5-6,8H,3-4H2,1-2H3,(H,9,10)(H,11,12,13) INCHIAUX=WDIOGHSWZNHZHN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:2611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346450 SCANS=3423 55.05537 2823.057617 56.05051 2896.120361 56.517639 2758.255859 70.066139 2494.932861 92.55088 5129.217285 107.703728 2096.727539 108.011574 23678.054688 112.112167 10700.050781 112.127281 2255.67334 115.608757 2229.736328 126.021843 2405.033203 140.142746 2536.422607 144.080795 17629.455078 161.038498 2391.500977 180.035553 9384.597656 180.068604 1360848.875 195.582077 2645.538086 196.080139 3176.65625 197.083038 13420.067383 199.192215 2863.611084 219.895126 2450.14624 226.027359 7682.673828 226.038635 3431.432861 226.073914 933732.8125 243.092453 3731.175537 243.116623 3935.50708 243.185577 7829.722656 243.250015 3627.541748 243.286301 5640.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016346451 PEPMASS=261.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2/c1-10(2)14(15(18)19)16-8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19) INCHIAUX=RPFUSELWPBOOPC-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346451 SCANS=3424 54.28064 111462.460938 63.593239 109250.984375 83.250519 123529.570312 84.081306 1391413.125 92.5522 303128.25 102.091682 1690665.125 115.054192 130437.75 117.05706 223063.046875 117.069763 602661.125 118.065353 573032.9375 130.086182 7140035.5 132.080704 9995818.0 143.073135 451674.25 144.030746 207555.46875 144.05011 332743.40625 144.057129 1206461.875 144.061722 975634.0 144.080627 165500496.0 144.099442 949347.5625 144.104263 1187515.25 144.110794 474245.0625 144.117371 206602.625 144.137161 135807.5625 145.064636 143903.015625 206.482605 126596.40625 215.153427 305367.21875 248.882324 133382.40625 261.130829 217746.21875 261.159363 10322627.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346452 PEPMASS=261.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2/c1-10(2)14(15(18)19)16-8-7-11-9-17-13-6-4-3-5-12(11)13/h3-6,9-10,14,16-17H,7-8H2,1-2H3,(H,18,19) INCHIAUX=RPFUSELWPBOOPC-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346452 SCANS=3425 50.016079 8613.554688 53.450378 9298.362305 56.05027 13616.120117 56.539791 8527.920898 57.070751 9044.759766 58.065781 9545.258789 62.616989 8343.211914 84.081367 214565.359375 89.039452 9851.053711 91.054657 12604.749023 98.060211 13533.197266 98.096931 13689.613281 100.112343 86619.351562 101.059662 25421.722656 102.055267 89313.265625 102.085442 20095.167969 102.091698 273573.875 103.058601 35225.703125 103.692497 10489.331055 105.069946 102737.820312 114.091408 44016.3125 115.054718 36453.21875 116.070374 19349.103516 117.057373 21042.083984 117.069893 91854.640625 118.065163 86596.992188 118.086014 18281.402344 121.064987 12078.027344 130.086227 961614.6875 132.080734 1364584.75 132.088348 23796.853516 142.085815 18267.15625 143.07251 70885.859375 144.030334 27128.933594 144.043579 24655.501953 144.050323 50505.785156 144.056946 174194.953125 144.062256 112242.375 144.080673 23596674.0 144.099579 143771.171875 144.104111 163389.75 144.111282 64682.738281 144.117477 26728.966797 144.124237 25246.859375 144.137085 16183.745117 144.304871 12146.412109 145.064651 16276.652344 148.075653 27041.40625 159.0672 18686.373047 162.078079 15824.938477 162.091583 44869.195312 174.091049 553702.0 175.096542 21884.25 176.143219 448345.6875 177.14682 16832.265625 190.086319 12802.871094 201.16716 56663.679688 215.154709 34046.753906 216.137451 110152.953125 216.155579 19615.902344 222.148407 150048.75 233.181915 63994.691406 244.133087 23967.8125 244.169769 32418.169922 261.160217 1365179.25 261.191986 169261.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016346453 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H19NO3/c1-9(2)12(13(16)17)14-8-7-10-3-5-11(15)6-4-10/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17) INCHIAUX=VXTYCYMCVBESFK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch2_P2_F2.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346453 SCANS=3426 51.02388 5251.037598 55.032459 4247.986816 56.050362 18208.611328 59.53545 2949.615479 64.374481 2590.64209 70.06575 4969.432129 71.04995 4438.395508 72.081459 35264.546875 73.011398 14178.728516 74.060623 2911.831787 77.039642 10919.052734 79.055122 10306.670898 83.060951 98040.726562 83.06588 5633.673828 84.081299 3592.114746 88.022072 487864.46875 88.039841 4878.37793 90.03772 85811.898438 91.054657 111572.851562 91.060173 6117.12793 92.551353 5345.804688 93.070396 70719.320312 93.076424 3459.680664 95.049606 12029.356445 95.060837 69120.90625 99.119766 2834.584473 100.021912 4946.44043 100.039528 3206.444092 100.075958 3377.443604 101.029701 43661.027344 102.055267 9385.522461 103.054489 48748.679688 105.0467 4132.780273 105.05571 10881.611328 105.070183 1639866.625 105.081497 8321.070312 105.084892 11024.517578 112.087181 57968.0 115.054253 10243.208984 116.062607 6609.700195 116.070618 7569.856445 117.070122 16840.246094 118.032341 7341.314941 118.0653 5178.794922 118.086159 29767.941406 119.064362 3913.782471 119.073112 121214.65625 119.081833 4235.814941 120.08094 62442.195312 121.031281 5298.109863 121.046509 31650.693359 121.050858 18632.394531 121.064888 4483723.0 121.083054 29299.496094 121.087959 10213.326172 121.103493 4688.551758 129.070053 18494.601562 130.064957 19221.679688 132.080627 51371.964844 134.005966 10708.797852 134.026932 1612998.0 134.04808 12492.256836 134.871628 3131.092773 137.05983 10120.547852 141.069626 48586.527344 142.077744 12871.154297 144.174637 3365.236328 145.089386 3391.14917 145.100998 12214.058594 146.096329 34195.109375 147.026505 3878.069092 148.075256 10542.167969 149.04184 96133.1875 150.091629 15227.922852 150.102112 3617.333008 151.057449 155784.9375 156.174576 27586.720703 157.100586 8726.833984 158.096191 37560.511719 162.090775 5469.140625 164.070602 4010.283691 174.127533 1596987.5 174.158524 11783.439453 175.057343 221610.0 175.072876 7054.274902 176.131607 3058.275146 176.143082 145826.1875 176.158768 5803.429688 178.085327 13310.322266 178.097626 14371.313477 180.101562 92973.171875 192.069412 9646.830078 192.083878 302906.71875 192.098755 7627.25 192.138077 470955.59375 197.1371 4819.373535 201.113907 8448.533203 202.122345 102797.78125 203.103714 3362.888184 206.091614 5828.851562 210.095215 7563.248047 220.07988 43157.074219 220.132889 1720836.875 220.177063 12882.639648 221.062881 11098.999023 223.645828 3974.730713 236.156418 6889.850586 236.213058 3748.297119 238.0896 1074832.5 238.143295 1921915.5 238.169342 9028.110352 238.227188 658845.5625 238.246338 10432.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016346454 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H15NO5/c13-10(14)5-1-4-9(11(15)16)12-7-8-3-2-6-17-8/h2-3,6,9,12H,1,4-5,7H2,(H,13,14)(H,15,16) INCHIAUX=JWQZBDXBTMHFLB-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346454 SCANS=3427 52.879501 1571.530518 53.039471 9009.911133 54.46431 1666.29541 64.194 1822.481445 65.494041 1968.237427 68.608414 1775.990967 81.024147 7251.20752 81.026337 4177.826172 81.034103 1239961.125 81.043877 7926.40625 92.552803 9100.946289 97.052841 2461.693604 105.07032 11730.833008 162.075928 2749.155273 190.551239 1970.57251 196.096313 5667.533691 224.143112 18225.425781 235.14975 2124.213135 242.10173 104232.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016346455 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H15NO5/c13-10(14)5-1-4-9(11(15)16)12-7-8-3-2-6-17-8/h2-3,6,9,12H,1,4-5,7H2,(H,13,14)(H,15,16) INCHIAUX=JWQZBDXBTMHFLB-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346455 SCANS=3428 53.03944 15876.90918 55.05513 5396.750977 55.666241 1809.422607 56.187389 2065.357178 59.54063 2072.458008 81.024071 12645.12793 81.026421 8781.720703 81.034088 1855621.125 81.044159 10789.036133 81.046677 3397.041992 83.049698 57507.820312 90.261528 2259.315674 92.55011 4207.280273 92.554916 2691.553955 95.049591 325813.125 99.04438 2300.923096 111.038452 10597.267578 111.044281 577334.875 114.091492 11747.111328 115.075348 2961.689209 132.101837 62814.277344 136.076111 3227.579102 144.065582 4530.260742 148.060242 8335.09082 162.68866 2352.802002 185.8862 2329.058838 196.096848 6668.365723 215.7314 2463.10083 224.108246 3893.556885 224.126266 12269.3125 242.081863 4636.013184 242.101852 134564.5 242.137619 17733.705078 242.209747 4239.995117 242.247437 4097.709473 242.284286 6936.884277 END IONS BEGIN IONS TITLE=CCMSLIB00016346456 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccco2)ccc1O INCHI=InChI=1S/C14H17NO3/c1-17-14-9-11(4-5-13(14)16)6-7-15-10-12-3-2-8-18-12/h2-5,8-9,15-16H,6-7,10H2,1H3 INCHIAUX=OLNWEGLEPMNFKK-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346456 SCANS=3429 52.760941 100567.53125 53.03944 1246407.5 55.01881 739344.125 55.020981 147986.0625 57.774738 110721.945312 63.497299 104525.640625 71.498627 91381.148438 72.160339 105135.5 81.015427 221047.9375 81.024048 830470.0 81.026367 618801.1875 81.034088 135752880.0 81.044067 961485.4375 81.049637 153671.03125 81.055328 194426.40625 91.054558 268748.375 92.551292 497955.78125 95.049438 218224.84375 101.92701 119349.710938 115.054291 216560.875 119.049316 456315.34375 129.070084 224524.9375 131.049088 456401.59375 137.059509 2951028.75 143.049088 1366177.375 143.085342 462228.65625 149.059219 205456.8125 151.075195 11939922.0 153.070023 829992.25 157.064758 456961.90625 160.051498 754824.125 161.059814 284542.03125 163.075104 2846483.75 165.054764 184964.140625 166.086044 1894235.25 169.064804 149671.0625 170.072586 138912.15625 171.080048 2022331.0 172.05336 151605.125 175.059158 118961.546875 175.075104 8806113.0 175.090927 257673.046875 180.101608 2055649.375 181.051041 85409.492188 181.064392 4395205.5 182.072678 332273.125 185.096115 356476.28125 187.07515 9639947.0 187.946671 142656.140625 189.090744 725358.5625 195.079529 238193.203125 198.067551 464125.375 199.075134 2724634.75 201.090698 177174.203125 203.106232 1563714.375 204.167725 116576.132812 213.090561 4687549.5 216.078705 587000.5 217.084808 147101.890625 231.101181 29177626.0 233.960495 121972.164062 248.127563 8778497.0 248.153534 164106.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346457 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccco2)ccc1O INCHI=InChI=1S/C14H17NO3/c1-17-14-9-11(4-5-13(14)16)6-7-15-10-12-3-2-8-18-12/h2-5,8-9,15-16H,6-7,10H2,1H3 INCHIAUX=OLNWEGLEPMNFKK-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346457 SCANS=3430 52.121201 110333.335938 53.03944 1153168.0 55.018608 441880.84375 57.728722 131752.5625 62.351841 126652.210938 81.023987 723686.625 81.034088 113859544.0 81.043991 783810.4375 91.054466 137826.75 92.550957 386213.46875 103.636482 132459.0625 119.049431 396551.09375 131.049072 416755.34375 132.63237 138414.96875 137.059418 2136225.5 143.048798 1166740.875 143.085449 536568.5 149.059357 287182.78125 151.07518 10415822.0 153.069656 723320.25 157.064697 354087.71875 160.051468 630930.5625 161.059601 267645.96875 163.07486 2051409.0 163.087387 230781.109375 166.085953 1783749.75 171.080353 1751595.375 175.063751 187392.953125 175.075104 7473676.0 180.101532 1753270.5 181.064499 3482589.5 182.384888 154120.28125 185.095001 169245.703125 187.075195 8166672.0 189.090286 666530.0625 195.079895 219031.5 196.374466 132383.625 198.066513 316736.09375 199.075241 2241593.25 203.106186 1110331.375 213.0905 4087246.0 213.110672 259092.609375 216.078003 586645.875 231.101212 22999886.0 248.127762 7543945.5 248.153732 277315.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016346458 PEPMASS=275.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCc2ccco2)cc1 INCHI=InChI=1S/C14H14N2O4/c17-13(18)9-16-14(19)10-3-5-11(6-4-10)15-8-12-2-1-7-20-12/h1-7,15H,8-9H2,(H,16,19)(H,17,18) INCHIAUX=YDTHBUQSRKTKRD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346458 SCANS=3431 50.0168 109151.648438 53.03978 58252.972656 53.17831 20594.080078 53.57756 20766.662109 53.645901 16290.067383 58.353779 18871.765625 66.959923 21065.638672 69.061813 19859.201172 71.847893 18753.638672 73.818901 16519.292969 74.304497 20532.546875 79.91507 18350.673828 80.439522 18909.787109 81.024384 36937.253906 81.034073 6945472.0 92.550247 37701.417969 120.044434 498277.46875 130.420349 22058.210938 161.543518 20784.695312 172.075546 362065.46875 174.091003 52350.820312 199.98912 36816.835938 199.998749 29151.628906 200.020966 94899.71875 200.031708 343789.4375 200.039383 241836.546875 200.070374 47995228.0 200.100937 305018.875 200.108902 336022.59375 200.120331 137669.453125 275.101288 32840.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016346459 PEPMASS=275.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCc2ccco2)cc1 INCHI=InChI=1S/C14H14N2O4/c17-13(18)9-16-14(19)10-3-5-11(6-4-10)15-8-12-2-1-7-20-12/h1-7,15H,8-9H2,(H,16,19)(H,17,18) INCHIAUX=YDTHBUQSRKTKRD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346459 SCANS=3432 50.0168 15760.733398 50.018902 4446.326172 53.0396 9821.37207 56.24345 3415.948975 63.229691 4062.995117 81.034081 828481.0625 92.548424 4736.151855 92.55365 10100.055664 120.044403 55356.667969 157.782852 3796.127686 172.075577 34645.875 174.058182 10134.662109 199.999283 5740.395508 200.020782 13324.811523 200.031937 44950.640625 200.03952 36931.152344 200.070404 6334120.5 200.101227 36451.265625 200.108994 46158.136719 200.119934 16529.039062 275.102173 7319.528809 275.137177 7362.920898 END IONS BEGIN IONS TITLE=CCMSLIB00016346460 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccco1 INCHI=InChI=1S/C16H16N2O4/c19-11-3-4-14-13(7-11)10(8-17-14)6-15(16(20)21)18-9-12-2-1-5-22-12/h1-5,7-8,15,17-19H,6,9H2,(H,20,21)/t15-/m0/s1 INCHIAUX=LXLKYFDBVCWQAE-HNNXBMFYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346460 SCANS=3433 51.036839 12354.649414 53.03944 78915.75 66.814438 13610.027344 72.168243 14001.398438 81.034103 7441985.5 81.043823 63550.097656 81.055138 18488.324219 92.55294 20783.072266 103.076492 14485.089844 121.438606 14838.976562 145.064453 52837.324219 146.059875 8464394.0 146.083588 44541.34375 148.075607 267572.59375 153.763367 15570.8125 154.065445 19686.345703 158.059555 35851.339844 159.067566 78423.0625 160.07547 1113471.875 160.095276 19076.292969 162.054825 185398.640625 162.090622 29156.464844 170.06015 144694.734375 171.068008 78699.648438 172.075424 394828.21875 174.055328 34973.1875 175.086166 29476.919922 183.068451 44357.664062 184.075638 62189.953125 186.054672 49682.820312 187.086288 253688.234375 188.070435 26499.259766 189.10199 545207.375 189.119339 17137.734375 190.049561 27616.814453 196.057144 28386.533203 196.075516 742847.5 197.084427 25112.236328 198.054993 82863.820312 198.091339 39094.65625 204.065186 535241.625 210.091064 212744.203125 212.07016 361922.28125 212.106094 23376.501953 214.084351 17715.708984 216.065231 1093039.0 218.081268 57858.496094 220.075836 65495.308594 222.090637 56348.792969 224.070236 2505820.5 225.078415 62349.648438 226.086334 151336.53125 228.065216 26799.84375 228.100876 109337.3125 233.091705 1038712.375 238.085922 703302.0625 240.100662 53128.816406 242.080368 58293.867188 253.90799 17182.646484 255.111847 29791.414062 256.096069 54191.179688 266.080933 195483.453125 284.091248 4775203.0 301.117554 350821.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016346461 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccco1 INCHI=InChI=1S/C16H16N2O4/c19-11-3-4-14-13(7-11)10(8-17-14)6-15(16(20)21)18-9-12-2-1-5-22-12/h1-5,7-8,15,17-19H,6,9H2,(H,20,21)/t15-/m0/s1 INCHIAUX=LXLKYFDBVCWQAE-HNNXBMFYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346461 SCANS=3434 51.05917 2232.103027 53.039478 5639.739746 64.005753 2615.718018 70.065742 2339.460693 81.034081 407993.4375 92.549797 5551.860352 92.555023 4128.272949 112.882797 2238.085938 113.07119 2808.172363 113.10778 4142.73584 142.086105 4470.006348 146.05986 495378.625 148.075363 14511.023438 151.075317 4259.661621 155.117203 15215.604492 159.112762 2924.635498 160.075409 53184.6875 162.054794 8688.511719 162.090286 2544.863281 170.059448 8666.385742 171.067169 3028.125488 172.075546 29155.125 174.054718 2842.758789 183.067749 3812.0896 187.086777 14680.466797 188.069748 3378.693359 189.102127 27360.544922 196.075546 40413.0 198.055038 6485.250488 201.123245 46867.054688 204.065353 33018.835938 210.091049 9779.961914 210.295013 2357.974854 212.070129 14846.319336 216.065262 55067.890625 220.074661 3275.001221 222.089432 2478.726074 224.07019 149291.6875 225.077805 3223.753906 226.085678 8988.65332 228.10202 3169.317139 233.091644 53414.996094 238.085876 32949.253906 241.154816 2692.341064 255.11438 3074.381348 256.097382 5690.778809 266.081177 7872.327637 276.228119 2788.147461 284.091217 263222.09375 284.117218 3030.564941 284.203918 39630.445312 301.118011 24829.976562 301.231354 11531.850586 END IONS BEGIN IONS TITLE=CCMSLIB00016346462 PEPMASS=323.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccco1 INCHI=InChI=1S/C16H16N2O4/c19-11-3-4-14-13(7-11)10(8-17-14)6-15(16(20)21)18-9-12-2-1-5-22-12/h1-5,7-8,15,17-19H,6,9H2,(H,20,21)/t15-/m0/s1 INCHIAUX=LXLKYFDBVCWQAE-HNNXBMFYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346462 SCANS=3435 54.35714 11062.136719 61.13451 10866.90918 80.773643 20032.130859 81.034088 676417.5625 81.76165 16147.853516 92.550507 46731.019531 96.005966 98326.78125 114.261162 13409.578125 120.041893 44489.179688 128.070312 43396.007812 132.04187 429945.0 141.097931 16704.681641 149.969223 14424.412109 150.052383 235327.25 157.096405 20106.316406 158.069443 17827.8125 161.059357 120943.773438 175.999863 30820.501953 176.031631 4645977.0 177.318192 14220.265625 180.101471 85105.679688 182.057724 35776.042969 194.04245 21341.808594 197.068527 115288.507812 198.052383 1141081.625 208.095963 17046.660156 211.084442 24668.351562 216.062683 24682.787109 226.047104 1186059.375 226.070465 13924.569336 250.083328 73656.59375 255.073166 48754.199219 278.077271 55155.890625 279.078888 19061.695312 279.110077 502893.84375 286.204712 16364.709961 295.105469 18508.582031 305.090027 29466.644531 305.149872 22643.558594 306.072144 56927.507812 323.099609 6557125.0 323.160858 157544.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346463 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCc1ccco1 INCHI=InChI=1S/C11H17NO3/c13-11(14)6-2-1-3-7-12-9-10-5-4-8-15-10/h4-5,8,12H,1-3,6-7,9H2,(H,13,14) INCHIAUX=QHWKCEFDNAPCPX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346463 SCANS=3436 52.03162 208182.609375 53.039429 1011374.625 53.347252 145545.296875 59.176769 137479.84375 81.024063 912522.3125 81.02639 622598.6875 81.034088 133377496.0 81.043877 782052.0625 92.548752 271990.03125 92.553932 351176.71875 112.075867 596197.0625 130.086288 1084801.5 187.956451 194952.46875 212.127777 24275826.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346464 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCc1ccco1 INCHI=InChI=1S/C11H17NO3/c13-11(14)6-2-1-3-7-12-9-10-5-4-8-15-10/h4-5,8,12H,1-3,6-7,9H2,(H,13,14) INCHIAUX=QHWKCEFDNAPCPX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346464 SCANS=3437 50.4058 62078.53125 51.02383 77511.335938 51.8181 59565.261719 53.039429 758952.5625 53.60804 55506.664062 54.01638 51838.652344 81.012917 128743.335938 81.02121 300146.03125 81.024094 644221.3125 81.026321 620876.9375 81.034103 113741184.0 81.042 639525.125 81.044052 781575.0625 81.05246 133354.46875 85.277046 63200.015625 86.428146 67472.304688 92.55217 245907.296875 112.076134 542441.625 114.09156 154172.03125 119.313637 71363.257812 130.086151 877393.75 185.514389 66544.328125 188.805161 65089.152344 200.082657 69236.460938 212.127792 17191318.0 212.16983 129653.578125 231.146378 71032.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346465 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCc1ccco1)C(=O)O INCHI=InChI=1S/C13H20N2O4/c1-10(16)15-12(13(17)18)6-2-3-7-14-9-11-5-4-8-19-11/h4-5,8,12,14H,2-3,6-7,9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=JIAKSOHRCHRYQA-LBPRGKRZSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346465 SCANS=3438 53.03944 2124347.5 57.306259 421052.90625 63.816891 520592.15625 77.567017 703516.8125 81.034088 197090672.0 81.043877 1302468.625 84.081306 12880188.0 88.678078 571245.875 92.551659 1870118.0 96.263313 502697.375 98.060387 1425059.375 112.076286 1279625.375 126.0914 11322146.0 128.070679 16091096.0 128.079056 516089.875 129.102356 1800947.125 130.086411 4910654.0 142.175064 634522.375 146.096313 870872.0625 154.086166 675590.125 163.123032 1751699.375 164.106812 15631625.0 166.122543 985180.0 170.080841 1860898.0 171.111557 624283.125 172.096313 5439453.0 181.133286 24820174.0 181.149643 920735.8125 182.117218 2256101.5 189.123047 6098663.0 205.133011 812290.5 209.127869 1326742.625 223.143631 12535295.0 227.117233 1178515.375 227.138565 14890695.0 251.138412 3636839.0 265.091888 533675.875 269.149078 109536776.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346466 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCc1ccco1)C(=O)O INCHI=InChI=1S/C13H20N2O4/c1-10(16)15-12(13(17)18)6-2-3-7-14-9-11-5-4-8-19-11/h4-5,8,12,14H,2-3,6-7,9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=JIAKSOHRCHRYQA-LBPRGKRZSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346466 SCANS=3439 53.039391 908686.0 67.286133 154962.546875 75.068398 127537.867188 81.023987 638812.5625 81.034088 98303496.0 81.043877 589337.6875 81.046707 216620.984375 82.065773 326304.15625 84.081306 6399377.5 85.065048 237904.796875 92.552696 712373.9375 98.060463 606640.375 100.076439 226112.375 110.626549 147235.140625 112.075912 745279.0625 122.096474 175314.03125 126.09137 6591541.5 126.1008 263437.75 128.06073 253642.015625 128.070557 7949993.0 128.080338 171204.421875 129.102249 1073052.25 130.086105 2337498.5 136.111771 255714.921875 143.235809 158718.953125 145.292297 158198.90625 146.096619 341149.8125 147.112457 198416.3125 148.110992 161782.0625 154.085663 192013.734375 163.123123 739902.1875 164.106812 8464339.0 164.127533 199597.0625 166.122467 607098.25 170.080307 900844.625 171.112427 284532.46875 172.096497 2930397.5 174.559265 172791.0625 181.116608 316928.8125 181.13324 13582773.0 182.117554 1725731.5 189.12323 4262594.5 192.101624 275895.53125 201.123016 469188.75 205.133102 326282.25 209.128693 771059.0 223.143768 6831736.0 223.165863 293548.4375 227.138596 7950190.5 227.161591 333239.21875 250.492722 143978.3125 251.138779 1923912.0 269.149078 69139192.0 269.208435 383560.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016346467 PEPMASS=216.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCc1ccco1 INCHI=InChI=1S/C14H17NO/c1-12(10-13-6-3-2-4-7-13)15-11-14-8-5-9-16-14/h2-9,12,15H,10-11H2,1H3 INCHIAUX=XWWSVBIGONHVQI-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346467 SCANS=3440 50.015881 25420.462891 51.023701 22799.261719 52.031509 24126.939453 53.039391 274477.65625 53.041759 19620.789062 55.92955 10345.573242 58.506802 11128.821289 75.027046 16451.998047 80.683701 23810.994141 81.013031 53501.648438 81.018387 67395.75 81.021103 97108.65625 81.024139 236481.40625 81.026291 245499.03125 81.034073 45036864.0 81.041946 246037.671875 81.044144 311224.84375 81.046913 103540.46875 81.049927 44458.507812 81.052452 58521.390625 81.055908 15614.637695 81.060768 20750.927734 81.083977 12691.732422 81.108704 14293.830078 81.386711 25256.9375 91.054588 318324.59375 92.54953 45633.035156 95.049667 130921.59375 96.044617 18788.054688 105.070396 97344.335938 109.584862 12938.506836 112.075798 20358.699219 117.070068 36245.015625 119.085648 266049.8125 121.064339 15842.286133 126.091766 12504.277344 128.062241 16326.770508 129.070053 33202.554688 131.085464 48289.828125 134.096313 1096712.0 138.177383 10886.536133 141.069641 30879.197266 143.085571 125211.976562 148.722458 10446.520508 153.069885 21036.875 154.122543 27344.802734 155.085342 48582.066406 166.077545 19353.386719 171.080185 125802.851562 181.100952 171349.734375 198.090698 37839.476562 199.111588 162916.828125 216.103226 50778.738281 216.138046 2701436.75 216.215027 84863.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016346468 PEPMASS=216.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCc1ccco1 INCHI=InChI=1S/C14H17NO/c1-12(10-13-6-3-2-4-7-13)15-11-14-8-5-9-16-14/h2-9,12,15H,10-11H2,1H3 INCHIAUX=XWWSVBIGONHVQI-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346468 SCANS=3441 53.039391 62203.75 54.163231 12294.608398 55.156891 13820.541992 55.302898 14910.828125 64.810493 16738.21875 69.887756 14740.84082 73.718117 14778.59082 76.814667 15741.712891 81.034088 7413341.0 81.043968 48620.289062 91.054787 53013.152344 92.551033 53351.65625 96.044884 45083.707031 119.085823 27975.597656 129.11026 27651.058594 134.096344 184844.125 181.102249 26649.345703 199.112961 27538.242188 216.104004 99553.84375 216.137848 442248.84375 216.157623 38348.585938 216.21492 181121.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346469 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccco1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-19-10-17-8-11(19)7-13(15(21)22)18-14(20)4-5-16-9-12-3-2-6-23-12/h2-3,6,8,10,13,16H,4-5,7,9H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NTHKMQNEVWHLAI-ZDUSSCGKSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346469 SCANS=3442 52.815781 2106.931396 53.039398 10601.961914 54.188568 1950.815674 55.188042 2137.409668 55.313431 2047.362183 61.628399 2092.283936 72.325188 2321.831787 77.518852 2445.084717 80.287643 3595.576904 81.034088 847158.625 83.739342 2391.266113 85.567207 2912.369873 92.548882 5807.464355 92.554764 5927.934082 93.430428 2627.837402 95.04966 8728.836914 95.060898 15317.910156 96.068787 10130.061523 97.076347 4687.753418 109.076248 103050.929688 110.060249 64750.753906 118.730637 2570.567139 121.076248 30942.851562 122.071564 3162.152588 124.086906 37285.371094 125.070633 3667.268799 126.102722 21922.683594 126.537239 2406.488037 132.101837 8741.707031 134.070847 4401.19043 136.086914 4931.523926 138.092728 4116.256836 138.102341 15367.499023 147.09137 2896.76416 148.075943 2811.835449 148.086975 6970.666992 150.102676 12149.180664 151.086395 3177.261475 152.070404 49462.144531 152.081818 15329.365234 153.065521 47122.402344 161.070801 7279.191895 162.102356 16573.666016 163.085541 5948.571777 164.081818 3637.096924 165.065567 8973.757812 166.085312 4118.185059 166.097488 13984.251953 166.122009 2870.889893 168.11322 9183.913086 169.096954 10118.260742 170.080368 7958.497559 170.092361 98615.539062 175.086395 15027.317383 176.093964 18027.519531 176.835556 2575.629883 177.101776 5586.631836 178.097855 7307.555664 180.112961 62603.632812 182.091721 24795.71875 182.105942 5083.630371 183.40947 3072.406738 184.097137 4500.79834 189.102127 39089.710938 192.113235 10533.628906 194.091934 29386.3125 196.071442 99948.632812 196.107971 10710.008789 197.139923 10114.013672 204.113007 6472.64209 206.092392 61515.988281 206.128601 23617.613281 207.12384 6360.205566 209.14006 13724.973633 210.087112 16917.421875 212.102509 38382.90625 223.118301 6338.344727 223.325241 2619.184082 224.102524 111079.796875 230.129074 7506.060547 233.092255 10961.399414 236.102295 5037.958008 239.224503 2732.583984 241.128815 64933.558594 241.150864 4593.1875 248.139069 13735.801758 250.118073 100480.59375 251.113434 33938.082031 253.128906 35060.730469 259.154999 31940.648438 260.138672 20361.521484 268.872986 3395.341064 275.149017 7380.385254 277.165527 63296.472656 292.128204 5272.197266 303.144226 45178.441406 304.128937 40906.113281 321.15509 1609127.625 321.232178 7951.249023 END IONS BEGIN IONS TITLE=CCMSLIB00016346470 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccco1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-19-10-17-8-11(19)7-13(15(21)22)18-14(20)4-5-16-9-12-3-2-6-23-12/h2-3,6,8,10,13,16H,4-5,7,9H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NTHKMQNEVWHLAI-ZDUSSCGKSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346470 SCANS=3443 51.473351 128208.71875 53.039501 805352.3125 54.131729 139690.5625 54.50563 123854.4375 57.50993 134548.953125 67.808449 120001.726562 76.113441 120412.28125 80.287399 251953.6875 81.021378 253785.046875 81.034081 68044344.0 81.04393 376966.9375 82.395264 121988.953125 83.060921 201300.921875 85.759216 144002.75 92.550453 355266.59375 95.060829 1197520.5 96.068443 842633.3125 97.076508 486549.4375 98.060402 244189.890625 109.076233 7808120.5 110.052673 270762.65625 110.060272 5640306.0 110.084373 126437.507812 121.076088 2220222.25 124.076576 363585.0 124.086807 2688074.5 125.070969 331156.46875 126.102638 2103683.25 134.060669 204120.96875 134.070602 211780.125 135.055176 291079.0 136.086899 334653.6875 138.091614 252685.734375 138.102051 1210455.125 147.09169 351838.0625 148.086746 613685.8125 148.097961 174927.078125 150.077682 177548.609375 150.102219 1219417.75 151.085892 243617.375 152.070511 3817515.75 152.081848 1153380.875 153.065659 4128752.0 154.073425 153885.828125 156.077454 199429.5625 160.08725 285998.96875 161.070496 546168.5 162.102142 1117384.125 162.614777 140921.109375 163.086761 391667.3125 165.065414 724709.4375 166.085571 274689.0 166.097641 1261518.375 168.112717 919363.4375 168.837708 164716.09375 169.096893 1162499.75 170.080475 800345.0 170.092453 7795352.5 174.102509 125982.367188 175.086517 1129970.625 176.094162 1541508.625 177.102097 444801.15625 178.097809 423247.625 180.112839 4697005.0 182.091873 2126616.75 182.105865 282150.25 182.363693 140274.140625 184.096664 427057.84375 189.101959 3159782.0 191.128052 184991.421875 192.113419 1078758.875 194.092026 2827385.5 196.0578 142914.265625 196.071472 8375634.5 196.107117 692825.875 197.139664 861765.75 204.112579 684937.125 206.092178 4074230.5 206.128632 2069959.375 207.124008 606455.125 209.139252 1151966.875 210.086777 1415460.25 212.102646 3215059.25 216.112823 268177.34375 223.118484 444453.40625 224.102585 8724285.0 230.12886 423770.46875 233.091217 1071220.0 236.10321 397369.1875 241.103592 141902.59375 241.108841 98748.640625 241.128571 5403426.5 248.138718 881782.6875 250.091888 271792.34375 250.118118 7989452.0 250.145676 174412.21875 251.113251 2871104.25 253.129211 3023235.5 259.15506 3032533.0 260.139099 1545226.0 275.150635 506137.40625 277.165527 6162986.5 287.240936 150145.625 292.128448 521330.53125 303.144653 3577773.0 304.128845 2967583.25 321.075806 734164.0625 321.155029 125155424.0 321.234344 819094.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346471 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccco1)C(=O)O INCHI=InChI=1S/C15H20N4O4/c1-19-10-17-8-11(19)7-13(15(21)22)18-14(20)4-5-16-9-12-3-2-6-23-12/h2-3,6,8,10,13,16H,4-5,7,9H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=NTHKMQNEVWHLAI-ZDUSSCGKSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346471 SCANS=3444 50.36853 2209.593262 53.039398 16524.527344 54.786739 2319.959717 60.685459 2968.847412 81.023972 10192.076172 81.034058 1628000.125 81.043823 11643.288086 82.037369 72745.117188 83.049744 9641.394531 84.076263 5513.490234 84.081299 102142.945312 85.065086 5507.489258 86.096939 13987.726562 86.431068 2568.533936 92.552071 4832.616211 95.013313 3747.120361 95.049561 8202.763672 96.044991 16236.988281 96.912727 3163.082764 97.048286 3459.073242 98.096802 105538.117188 99.072937 4105.715332 100.112129 3546.643066 105.070129 12505.806641 107.048813 2918.664307 110.060349 7425.708496 112.07605 5621.139648 115.054367 15118.644531 117.069557 3706.162354 119.049294 5167.612793 122.096367 15102.186523 124.111969 4959.899902 133.064789 26864.568359 134.06813 6764.103516 136.112244 4893.355957 146.060043 3836.055664 146.096802 3201.800537 148.075378 62542.707031 148.111984 11498.301758 149.078995 49680.609375 152.106949 3696.186523 154.122009 2776.704346 160.07518 5964.489746 161.059433 316260.40625 162.062759 27472.851562 162.091507 4187.435547 163.075745 2968.699463 163.098404 7007.038086 164.096237 7754.503418 164.106766 368216.375 165.054642 6447.049316 165.114548 26361.771484 166.093399 9547.862305 166.122391 1365269.75 167.130478 8528.120117 168.138153 17455.546875 176.070419 3189.214355 177.077621 4643.635742 178.085861 15518.896484 178.12291 2595.458984 181.133041 26591.601562 183.149429 7185.917969 188.078903 2743.170654 194.080551 24683.150391 194.117462 13472.791016 195.084213 23135.792969 195.148804 7937.607422 202.123306 4275.503906 206.38028 2908.752441 215.088181 5168.380859 219.148743 8080.764648 227.129257 3174.60083 228.138611 7793.724121 234.148392 4895.255859 240.231567 3090.985352 241.084503 4719.885742 244.133408 6891.911133 246.148514 83431.546875 246.167328 2094.524414 260.090637 8536.431641 261.09491 27463.173828 261.15918 12793.378906 262.167023 73142.203125 325.191254 7662.817871 339.599762 3008.9104 343.200653 333570.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016346472 PEPMASS=375.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccco1 INCHI=InChI=1S/C19H22N2O6/c1-26-19(25)16(10-13-6-3-2-4-7-13)21-18(24)15(11-17(22)23)20-12-14-8-5-9-27-14/h2-9,15-16,20H,10-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=GZVUGHLNTMAPIW-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346472 SCANS=3445 50.763321 90764.117188 51.632221 84763.585938 53.039421 1827943.625 64.748528 111609.070312 81.012894 157483.71875 81.034088 128780872.0 81.043983 893706.75 81.04673 331481.28125 88.039757 274950.09375 91.054909 167384.671875 92.551888 609889.25 96.044731 295669.625 97.052528 401033.34375 98.060402 1313274.25 103.055153 164841.859375 108.044708 249758.859375 120.080856 7331811.5 121.064873 607075.8125 122.060066 372532.0625 124.075798 492076.25 131.049133 350713.40625 132.08046 842939.875 150.05484 3047300.25 150.066376 244792.921875 150.07869 532858.0625 152.070663 201914.5625 158.09639 145778.828125 158.110352 119109.890625 163.075027 680736.25 164.106842 163547.3125 165.069244 155234.828125 168.065308 4543607.5 172.075272 234116.203125 175.086716 591308.9375 178.050278 400269.9375 180.085419 281555.03125 180.101639 9787033.0 180.117828 331036.5 182.059677 179514.671875 183.080139 715189.3125 189.10199 634409.25 192.101303 1210143.5 196.060638 816463.5625 200.070221 1826362.625 200.106735 828885.0625 202.085571 358432.09375 215.081421 189573.140625 217.097534 240490.328125 218.081177 318882.0 220.096985 213623.1875 228.065201 144001.390625 235.107025 1932963.75 242.116714 257737.6875 245.092117 463501.5 247.107269 4019889.5 249.12262 355810.875 255.112167 1359780.0 257.092194 165472.5 260.091797 1243512.25 260.126801 1168381.25 263.103241 258686.40625 275.101837 219796.921875 277.117523 562707.125 289.11853 364090.0625 295.127838 1334731.25 297.123322 1445098.375 307.127838 915735.4375 313.154449 158959.96875 315.133026 4666509.5 340.117615 312675.71875 343.129517 218206.578125 352.211243 161339.59375 357.14328 2283669.0 375.154266 10236482.0 375.223999 168374.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346473 PEPMASS=375.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccco1 INCHI=InChI=1S/C19H22N2O6/c1-26-19(25)16(10-13-6-3-2-4-7-13)21-18(24)15(11-17(22)23)20-12-14-8-5-9-27-14/h2-9,15-16,20H,10-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=GZVUGHLNTMAPIW-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346473 SCANS=3446 51.023781 30786.152344 53.039421 394996.40625 65.530937 32732.898438 81.034088 29283566.0 81.044006 228860.296875 81.049637 53688.515625 83.60656 32317.689453 88.03981 95279.5625 90.594353 31351.535156 91.054863 51714.738281 92.548943 46652.488281 92.553841 66849.273438 96.044502 60905.882812 97.052841 43514.734375 98.060371 296957.125 108.044594 42769.199219 111.186569 28230.203125 120.080833 1623080.375 121.064888 130836.898438 122.060204 75915.59375 124.076042 157069.6875 131.049362 80501.65625 132.080841 188796.90625 150.054825 667886.6875 150.078827 114189.140625 158.095932 40068.492188 163.074982 176949.75 164.106995 52486.355469 167.535522 33280.421875 168.065231 1069646.875 172.074783 52436.148438 175.086517 151458.28125 178.049652 97395.820312 180.085449 76865.109375 180.101624 2369493.5 180.118027 81000.023438 183.080215 142350.34375 189.101868 169047.421875 192.101761 239258.109375 196.060303 151334.46875 200.070801 388040.3125 200.106735 168611.703125 202.086227 59574.007812 217.096542 48803.285156 220.097351 43675.367188 235.107208 485868.78125 237.302628 34380.992188 242.116257 46626.367188 245.092285 119238.75 247.107162 970419.5 249.122086 83212.984375 255.112015 258208.84375 260.091461 318824.8125 260.126129 266867.0 263.101471 50993.304688 275.104492 84739.320312 277.117828 156927.046875 289.117676 86587.398438 295.12793 317892.4375 297.122986 311672.25 307.127716 248528.90625 313.152283 37432.4375 315.133118 1161087.375 340.115936 80469.859375 343.127686 69586.109375 357.143433 542217.3125 375.154297 3091360.75 375.193787 58390.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016346474 PEPMASS=307.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccco1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H18N4O4/c19-13(3-4-15-8-11-2-1-5-22-11)18-12(14(20)21)6-10-7-16-9-17-10/h1-2,5,7,9,12,15H,3-4,6,8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=FRHBHFXJSRPZEH-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346474 SCANS=3447 50.335361 166651.28125 53.03933 479855.84375 55.019089 322658.28125 58.702869 196067.96875 71.046898 208056.65625 81.034081 62457800.0 83.060944 572937.75 83.170197 186068.859375 92.549637 932269.6875 92.555939 352856.125 93.045303 229684.359375 95.06076 2754957.25 97.839447 256917.3125 98.060417 2224962.5 110.060303 16892662.0 110.071533 58744696.0 111.055557 1108822.25 112.086967 240242.734375 117.693352 198865.953125 121.039726 426282.90625 122.071472 1036919.0625 124.08696 379563.6875 124.937691 353656.28125 134.060059 802901.4375 134.070267 291094.53125 136.086868 366940.625 138.066132 1507932.125 139.854385 208257.390625 146.071167 551082.625 148.086823 580192.75 149.071213 339720.375 151.086182 956510.125 152.070435 24978314.0 152.081894 14537913.0 152.096008 408812.78125 152.099457 294190.53125 156.076599 43992456.0 159.610382 197181.4375 163.074142 272843.125 163.08699 539768.5625 164.08168 11505217.0 166.097626 961845.375 168.076126 209400.390625 169.097427 791409.125 170.065781 578719.6875 170.080902 38009772.0 173.070679 325691.5 174.102783 423224.84375 175.086548 616968.1875 177.113922 272125.46875 180.076523 8743588.0 180.100861 763816.6875 181.108109 1370320.125 182.092209 6146758.0 190.097214 5496605.5 191.082153 252070.71875 192.076584 3059321.75 192.112625 569178.6875 193.108185 453672.3125 198.087097 11370361.0 202.096802 1353902.0 208.108032 353517.5625 209.1035 609747.75 210.087006 31120324.0 216.11377 260851.890625 221.102829 340564.0625 227.112869 4727739.0 228.112503 326037.09375 232.108322 525185.8125 236.102676 4911143.0 239.113297 2367707.75 243.123413 8208360.5 244.107269 1481467.0 245.139267 3979041.75 260.102783 604506.125 261.134308 7753827.5 261.157745 174554.90625 271.118439 4969554.5 278.112274 233204.234375 289.128876 11932325.0 290.113098 5561917.0 307.139465 39957504.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346475 PEPMASS=329.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccco1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H18N4O4/c19-13(3-4-15-8-11-2-1-5-22-11)18-12(14(20)21)6-10-7-16-9-17-10/h1-2,5,7,9,12,15H,3-4,6,8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=FRHBHFXJSRPZEH-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346475 SCANS=3448 64.195213 62331.414062 65.777229 62765.144531 66.909447 57831.59375 81.034073 824093.4375 82.037277 279496.3125 82.278831 90389.304688 92.548866 223782.953125 95.01059 165099.625 103.58075 71657.898438 105.042343 76033.664062 110.071747 411132.09375 110.893517 68242.085938 120.041313 80361.523438 124.036751 117186.375 124.937523 927133.6875 132.043045 46800.546875 132.053131 2197766.75 133.037247 498269.28125 134.068909 121135.648438 142.948013 149952.1875 148.934891 97855.546875 151.074509 181868.625 152.078827 135131.140625 160.034393 103446.84375 160.047943 3626225.5 160.061584 106202.617188 164.068192 87604.132812 174.052444 333107.25 178.058456 12593680.0 186.087494 296616.53125 190.097153 399613.78125 192.027145 316439.65625 192.062866 44574996.0 212.07901 187565.25 220.069199 856614.1875 232.068863 5653629.0 240.074051 95035.648438 248.005737 158108.171875 249.094711 153851.625 258.0849 105831.015625 266.016205 1386884.125 267.121307 198450.296875 283.116669 574032.1875 285.131989 126752.070312 287.998413 222305.84375 311.110687 209762.125 329.039246 311495.3125 329.121338 45949868.0 329.201874 236957.921875 348.087128 83406.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016346476 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c12-11(17)13-5-1-4-9(10(15)16)14-7-8-3-2-6-18-8/h2-3,6,9,14H,1,4-5,7H2,(H,15,16)(H3,12,13,17)/t9-/m0/s1 INCHIAUX=MJZVMDBNHRJTAK-VIFPVBQESA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346476 SCANS=3449 51.02388 15791.699219 53.03949 107998.609375 61.734119 8474.957031 63.945061 9240.151367 65.762543 10786.761719 65.980461 9970.761719 68.050179 12063.363281 68.569427 9796.916992 70.065849 646154.8125 70.068909 7545.306641 71.050171 11481.942383 73.293137 12157.112305 80.050003 11601.294922 81.013206 12800.898438 81.015411 9956.701172 81.024094 82394.96875 81.026352 54437.371094 81.034103 12307701.0 81.044113 72588.0 81.049744 16218.4375 81.05558 11901.90918 82.065582 19755.451172 83.049767 72996.070312 83.889412 11573.664062 86.060837 12148.117188 92.553093 32507.316406 96.044823 90673.570312 97.052643 160178.65625 98.055573 5795.408203 98.06041 415010.1875 99.044167 53179.546875 100.076027 226845.90625 110.060112 17002.855469 113.071152 1089502.75 114.055183 620577.25 115.0868 176152.125 116.070717 194143.875 124.039284 194785.765625 125.071213 13946.912109 127.086456 20987.421875 130.097702 33786.371094 133.096985 22536.572266 134.097076 19942.263672 141.065659 30555.412109 149.107361 30885.320312 150.091476 111101.28125 151.086563 14139.332031 151.123337 11861.655273 152.106995 40899.949219 158.092422 18095.390625 159.076248 1156161.375 165.101913 89422.671875 167.117157 63111.769531 171.076324 227698.90625 176.070328 19984.898438 176.102676 180548.84375 177.102295 55972.667969 178.085495 30434.03125 188.101746 24151.789062 193.07933 24610.943359 193.097015 515931.3125 195.112686 704530.9375 196.096756 300914.875 210.12352 77939.335938 211.106979 41313.324219 213.123123 542744.9375 221.091858 35919.480469 238.118713 62133.484375 238.158997 17472.869141 239.037811 16840.005859 239.052536 33661.148438 239.102249 5445975.5 239.141022 19210.25 239.152832 36352.214844 256.09198 74320.609375 256.128632 1386385.75 256.227386 16486.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016346477 PEPMASS=278.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H17N3O4/c12-11(17)13-5-1-4-9(10(15)16)14-7-8-3-2-6-18-8/h2-3,6,9,14H,1,4-5,7H2,(H,15,16)(H3,12,13,17)/t9-/m0/s1 INCHIAUX=MJZVMDBNHRJTAK-VIFPVBQESA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346477 SCANS=3450 51.864799 5816.075684 52.291809 5544.443848 55.885189 6002.942383 58.529469 7539.179688 59.53714 6449.262695 62.687099 6088.817871 65.269928 7703.099609 69.526237 29134.347656 69.529709 8825.4375 75.498848 6640.121582 81.034073 231037.375 82.01413 9123.551758 85.019432 10846.143555 92.047569 320642.40625 92.551048 28743.705078 92.556343 8492.375 95.049507 8151.601562 96.029678 11629.949219 104.047348 24786.458984 109.037369 20860.166016 109.07386 17488.353516 110.045181 40799.5 120.042038 19152.224609 122.057739 421043.3125 123.08931 145880.953125 124.060852 55391.40625 135.053162 13035.277344 136.036835 91235.195312 137.067993 17607.125 138.052383 1530939.125 149.068634 14343.633789 150.052536 20117.083984 150.063492 13858.349609 152.078918 55098.128906 153.063232 2351141.75 153.087189 35628.296875 155.85083 7858.805664 164.031403 48708.675781 166.095093 156483.75 171.566101 7148.66748 173.104721 64370.421875 181.058105 396272.65625 181.070557 5552.19043 189.099884 46929.097656 191.097458 12689.311523 191.11525 481891.28125 191.141464 10008.525391 193.059006 36257.988281 198.085175 38050.003906 199.083923 33184.753906 210.084457 198150.6875 216.110397 251100.9375 216.13118 17285.34375 217.094406 642719.5 217.116455 10443.566406 218.078293 271636.78125 232.105453 45877.496094 233.090179 11733.044922 234.120941 2807089.25 235.104843 945899.0 250.116058 23952.677734 260.100281 214545.6875 261.084137 2780726.5 278.028381 24235.466797 278.046783 75619.90625 278.061279 47256.535156 278.110626 12242712.0 278.173889 81949.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016346478 PEPMASS=264.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(Cc1ccco1)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C14H17NO4/c1-15(8-11-3-2-6-19-11)9-14(18)10-4-5-12(16)13(17)7-10/h2-7,14,16-18H,8-9H2,1H3 INCHIAUX=RRDVOHYUXRWXQG-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346478 SCANS=3451 53.03949 7483.524414 53.246052 1842.816528 55.997761 1728.59314 60.956211 1750.546387 64.864311 1835.779175 74.786987 2177.38623 81.024437 4643.426758 81.026413 4990.080078 81.034088 1005642.625 81.043968 6389.849609 84.044937 35611.980469 84.699142 2345.973145 86.096962 2946.607666 87.044601 9850.267578 88.076172 6404.222168 92.551933 8619.119141 92.641586 1953.986572 95.012947 3754.299072 95.049698 7358.525391 104.071098 6819.609863 105.07032 8525.617188 108.044647 15053.582031 115.054413 9187.117188 116.064278 2473.36499 116.070763 192963.0 119.049217 4465.981934 129.940231 1973.353638 133.064713 26373.707031 150.054916 15642.179688 161.045441 4517.794922 161.059479 334366.65625 182.0681 1754.359253 182.080948 147442.78125 183.089249 7812.496582 190.085999 20347.441406 205.105545 3591.157471 219.174347 2998.513428 246.111633 2806.793457 264.093903 4569.030762 264.122498 168493.71875 264.151337 6073.596191 264.238037 2737.658447 END IONS BEGIN IONS TITLE=CCMSLIB00016346479 PEPMASS=264.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(Cc1ccco1)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C14H17NO4/c1-15(8-11-3-2-6-19-11)9-14(18)10-4-5-12(16)13(17)7-10/h2-7,14,16-18H,8-9H2,1H3 INCHIAUX=RRDVOHYUXRWXQG-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346479 SCANS=3452 51.77446 18318.498047 52.156509 19647.390625 53.039421 141135.375 54.04274 35594.964844 56.640301 17809.992188 63.802811 18907.123047 81.024094 86931.984375 81.034081 14286726.0 81.044083 96479.375 81.052773 29477.574219 82.037376 5962966.0 83.049667 97582.46875 84.053047 54400.445312 84.081299 1057676.0 85.065163 126954.960938 85.084618 522561.15625 86.068619 68828.320312 86.096947 630156.4375 87.100166 310228.15625 92.548187 70754.734375 92.554779 95641.421875 95.012878 24792.863281 98.096718 140921.109375 99.100082 106252.648438 101.199654 22549.513672 106.073502 39273.890625 107.067657 22432.390625 110.06028 73814.5625 111.063713 40791.171875 114.091499 195150.546875 115.09494 94937.578125 116.057167 22585.322266 122.096397 102648.773438 123.043999 96647.695312 123.099823 142075.921875 124.075813 425748.6875 133.064728 55506.101562 134.067825 75753.960938 137.11499 37731.808594 139.131119 39683.5 146.058945 33007.617188 146.097 21564.382812 147.100327 48824.429688 148.112061 408954.1875 149.115494 629265.25 150.09082 22453.302734 150.12764 29378.804688 151.131058 78805.054688 161.059433 454962.96875 162.062775 847141.0 162.091049 64114.042969 163.094101 110391.570312 164.069687 43123.445312 164.106857 602051.0 165.110321 1083852.25 165.131119 27119.404297 166.085968 183427.28125 166.122437 4518853.0 167.096603 56051.890625 167.125885 8345642.5 168.137695 90302.25 169.064133 24036.871094 169.141876 116617.757812 175.073975 49626.191406 176.069946 125091.859375 177.074112 115131.265625 177.110855 37311.714844 178.073196 65012.9375 178.087891 294830.125 179.089706 181763.53125 179.125519 28819.767578 180.101868 29013.53125 181.104797 80627.945312 182.141006 168469.765625 183.144699 327657.78125 185.059708 58987.339844 187.130005 26866.755859 195.148987 25906.960938 197.059662 28236.644531 202.086426 22871.107422 203.069992 285174.96875 215.069687 65591.09375 229.141327 650326.0 246.112366 1478475.0 246.166779 199625.578125 247.151749 136990.546875 264.121796 254694.359375 264.178284 5394661.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346480 PEPMASS=225.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccco1 INCHI=InChI=1S/C12H20N2O2/c1-11(15)14-8-4-2-3-7-13-10-12-6-5-9-16-12/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,14,15) INCHIAUX=VZHORWQGTHEOFR-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346480 SCANS=3453 53.039391 1545202.25 56.289162 454989.96875 59.904819 283112.65625 60.045238 535329.4375 69.070747 1165185.0 72.045097 2744362.0 81.024147 1570082.375 81.026367 1507776.75 81.034126 296132256.0 81.044113 1986195.25 82.037483 476221.1875 84.081367 24382438.0 86.096977 12410461.0 92.550194 1194079.5 98.060257 2212452.25 98.096863 664444.375 100.07621 1148758.0 100.88282 370166.5 104.571373 295527.6875 110.060303 21485930.0 114.091789 2342525.0 122.096413 370668.4375 126.084152 529994.25 126.09137 25645760.0 126.105049 458076.59375 128.10704 44736904.0 138.127655 1266901.5 142.842834 303128.375 145.133453 19923656.0 148.111938 3798442.75 155.117188 1912407.125 156.065613 407137.125 157.133575 1641023.625 164.106812 519854.78125 165.139236 1550659.375 166.122513 86356104.0 183.149094 69486824.0 184.133591 1524126.25 197.165283 2706275.0 207.148788 3731384.5 225.113297 1334975.375 225.1595 208087936.0 225.20578 1312509.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346481 PEPMASS=225.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccco1 INCHI=InChI=1S/C12H20N2O2/c1-11(15)14-8-4-2-3-7-13-10-12-6-5-9-16-12/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,14,15) INCHIAUX=VZHORWQGTHEOFR-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346481 SCANS=3454 53.039421 2039794.125 54.152199 464985.46875 64.208679 608264.1875 69.070808 663919.3125 72.045174 3177244.0 81.034081 295203680.0 81.043922 2180702.5 84.081299 23694244.0 84.086258 1369886.375 86.096893 11792560.0 92.552147 2325982.0 98.060463 2395093.25 110.060272 19418164.0 110.067574 1238592.5 114.091377 2707502.0 122.096046 923403.125 126.091347 23037846.0 128.106964 42991164.0 138.127441 1607211.5 145.133301 21209804.0 148.111664 3786516.25 155.117249 1839986.375 157.133423 2037827.5 165.138153 1555073.625 166.122437 90020104.0 181.700104 811975.875 183.148987 73159120.0 184.13324 1900004.875 197.164688 1593212.125 207.149414 4489678.0 225.159378 212848272.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346482 PEPMASS=225.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccco1 INCHI=InChI=1S/C12H20N2O2/c1-11(15)14-8-4-2-3-7-13-10-12-6-5-9-16-12/h5-6,9,13H,2-4,7-8,10H2,1H3,(H,14,15) INCHIAUX=VZHORWQGTHEOFR-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346482 SCANS=3455 50.37759 792852.6875 50.456181 577803.375 52.647949 681040.8125 53.039429 3851998.75 56.819859 973320.6875 69.070549 1307896.0 72.045113 2892669.0 75.863983 883600.9375 81.034103 359323136.0 81.043854 2372391.0 84.08136 27102064.0 86.096931 13273734.0 92.550278 3016479.25 98.06057 2775528.25 98.09642 921593.3125 110.060257 25691594.0 111.627327 822311.1875 114.091797 2176153.0 126.084038 487297.03125 126.091316 25933486.0 128.099228 847410.3125 128.106964 50267544.0 145.133453 24301426.0 148.112198 4536854.0 155.117661 2393475.25 157.133347 1652819.0 165.138763 2252557.5 166.122482 99781144.0 166.136917 2239286.75 181.13356 953162.25 183.149048 82787864.0 184.133942 1399367.375 197.164474 2847472.25 207.148758 4421930.5 225.159439 231092000.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346483 PEPMASS=228.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H13NO5/c1-7(12)16-6-9(10(13)14)11-5-8-3-2-4-15-8/h2-4,9,11H,5-6H2,1H3,(H,13,14)/t9-/m0/s1 INCHIAUX=SDIPTGZYAIJYBR-VIFPVBQESA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346483 SCANS=3456 52.04377 20033.248047 52.086349 16639.345703 53.03941 104682.453125 53.772541 18420.300781 56.73885 16469.117188 57.099781 19677.322266 59.8144 15764.550781 60.662209 16611.199219 68.532494 18082.982422 68.53656 18519.71875 72.107513 24027.529297 81.024094 95836.390625 81.026367 62889.8125 81.034073 14844876.0 81.04406 89887.5 81.046761 40392.140625 82.916931 20382.171875 92.550392 63454.230469 92.725273 26650.476562 122.060463 38506.21875 168.065506 70028.726562 186.075684 29713.013672 214.370499 21337.845703 228.085617 192168.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016346484 PEPMASS=230.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NCc1ccco1 INCHI=InChI=1S/C15H19NO/c1-15(2,11-13-7-4-3-5-8-13)16-12-14-9-6-10-17-14/h3-10,16H,11-12H2,1-2H3 INCHIAUX=WCPIFNSFKXEHMO-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346484 SCANS=3457 51.772991 1608.277832 52.031719 2133.859131 53.039539 6066.753418 53.331081 1779.669922 58.06599 25681.382812 62.060822 4037.307373 63.193279 1681.433838 71.086487 1922.015869 81.034103 1134082.625 81.0439 7299.565918 91.04631 3352.897705 91.054733 175825.71875 91.17749 1907.372559 92.55368 2073.945557 95.049599 139133.078125 97.726303 2479.246338 98.060417 157536.75 105.070297 17789.810547 119.085869 15426.457031 133.10112 178743.609375 136.111969 17058.669922 148.111923 28133.339844 191.497818 2003.680542 212.237778 15101.821289 230.130905 2814.304688 230.153946 208377.1875 230.189804 4686.350586 230.210571 4900.382324 230.247528 264125.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016346485 PEPMASS=230.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NCc1ccco1 INCHI=InChI=1S/C15H19NO/c1-15(2,11-13-7-4-3-5-8-13)16-12-14-9-6-10-17-14/h3-10,16H,11-12H2,1-2H3 INCHIAUX=WCPIFNSFKXEHMO-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346485 SCANS=3458 51.379349 1763.34729 53.039429 8391.18457 55.518471 1740.14624 56.414829 2257.947754 58.06604 2731.614746 69.070686 2486.476074 72.146271 1838.087402 81.0215 2947.869629 81.034088 1396323.0 81.043877 9335.083008 81.053719 1811.431885 91.050034 1250.868652 91.054703 93573.117188 92.550949 7586.966309 95.049477 42580.511719 98.06044 86795.796875 105.070137 12950.710938 120.080856 5182.975098 123.267639 1897.67627 132.080765 15062.917969 133.101089 100045.46875 136.112076 4000.210693 148.075684 4694.150879 150.090576 2267.619141 150.128036 3130.307861 153.111069 2101.930664 171.08017 3864.26709 195.100922 2451.857422 195.179306 2300.767578 200.106262 9940.716797 212.107864 5903.558594 212.184189 8100.943848 230.08136 59774.21875 230.11734 50753.84375 230.153625 63138.960938 230.175629 3577.252441 230.192886 33628.804688 230.248352 9182.913086 END IONS BEGIN IONS TITLE=CCMSLIB00016346486 PEPMASS=218.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNCc1ccco1)c1ccccc1 INCHI=InChI=1S/C13H15NO2/c15-13(11-5-2-1-3-6-11)10-14-9-12-7-4-8-16-12/h1-8,13-15H,9-10H2 INCHIAUX=XKADTNMYSKOWTF-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346486 SCANS=3459 50.334259 8629.174805 51.023869 30947.75 51.638882 8400.40332 52.031639 32915.628906 53.039391 245195.34375 53.041759 18267.046875 53.737801 9608.544922 55.297871 9034.580078 59.969959 11525.577148 68.050087 12258.442383 81.013489 51023.359375 81.014503 45946.378906 81.018463 45210.9375 81.021141 112691.984375 81.024017 236239.640625 81.026314 190598.546875 81.034073 40981764.0 81.041924 231063.84375 81.044029 281211.71875 81.046967 84436.921875 81.04985 49707.082031 81.052307 29048.554688 81.056702 30642.214844 82.0373 227319.8125 83.03746 62331.785156 83.041458 20104.109375 87.34124 14021.666016 91.054626 283915.75 92.548721 14119.910156 92.553299 18805.925781 94.065361 22368.558594 103.054367 29829.708984 105.070236 42496.394531 109.052567 12724.230469 115.054909 14987.696289 117.07016 33266.550781 118.065292 167739.765625 119.049042 33688.484375 120.080872 2501680.0 126.091629 12470.318359 128.06221 33830.433594 129.070129 55145.503906 132.080826 197222.578125 136.075684 179390.609375 141.069229 15075.081055 143.085266 185939.234375 144.079407 13361.824219 153.069061 60951.144531 154.122269 20289.880859 155.085052 105780.367188 157.064896 87604.8125 158.096359 25850.4375 165.069122 22945.947266 170.096527 20978.625 171.064865 18705.992188 171.08017 1053336.875 171.0952 27534.982422 172.111816 256261.5 177.751785 13546.754883 179.546768 12186.041016 182.096359 29187.65625 183.080353 42558.84375 193.642303 11913.12207 200.106674 3048411.5 218.117249 1425816.875 218.139084 29690.869141 218.147446 17632.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016346487 PEPMASS=218.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNCc1ccco1)c1ccccc1 INCHI=InChI=1S/C13H15NO2/c15-13(11-5-2-1-3-6-11)10-14-9-12-7-4-8-16-12/h1-8,13-15H,9-10H2 INCHIAUX=XKADTNMYSKOWTF-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346487 SCANS=3460 51.023739 103859.984375 53.039391 639870.5 56.87915 62517.367188 64.984337 65548.835938 72.25621 64785.308594 74.126984 69031.101562 80.68335 125356.03125 81.034081 82638232.0 81.043961 654669.0 81.046753 154188.71875 81.049408 131924.953125 91.054649 601043.8125 92.55365 402011.8125 113.396019 77894.375 117.070168 77359.296875 118.065208 341490.875 120.080833 5219689.0 129.069855 129961.640625 132.080826 437625.46875 136.075836 443102.34375 143.085419 294936.84375 153.069717 172402.015625 155.084961 255540.703125 157.064346 108432.78125 171.065125 72203.5 171.080078 2333277.75 172.111847 583761.5 183.079895 80854.585938 200.106674 7394431.0 218.117157 3253072.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346488 PEPMASS=222.052 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCc1ccco1 INCHI=InChI=1S/C7H12NO5P/c9-14(10,11)13-5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H2,9,10,11) INCHIAUX=SSXWNVFNNWLDDS-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346488 SCANS=3461 53.03949 155958.21875 53.739979 26027.619141 58.09108 29276.628906 58.349319 28371.183594 71.982742 513068.3125 79.087791 34108.519531 79.830887 28188.009766 81.034103 18874722.0 81.044022 146917.453125 81.070328 274688.15625 82.065681 114006.671875 86.015411 661507.875 90.977127 1368037.875 92.549957 104966.835938 95.049507 103151.851562 95.259613 38036.394531 96.044861 40886.066406 96.08123 337941.96875 106.065468 159392.484375 124.056938 85587.492188 124.07576 11585436.0 124.99987 694068.375 142.026566 213810.0 142.08609 128541.921875 154.026291 299158.15625 158.963776 97078.0 204.041763 895357.0625 207.956161 65487.078125 222.052307 3530784.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346489 PEPMASS=244.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCc1ccco1 INCHI=InChI=1S/C7H12NO5P/c9-14(10,11)13-5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H2,9,10,11) INCHIAUX=SSXWNVFNNWLDDS-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346489 SCANS=3462 52.732841 34116.621094 63.588219 32202.431641 73.277206 40293.429688 74.912941 31313.054688 81.034081 2917315.5 92.548103 40718.847656 92.553123 74161.023438 96.080887 38269.742188 97.357986 37572.929688 100.762894 40818.53125 120.948059 152857.21875 120.952164 72739.515625 120.966209 18876192.0 124.075706 3749824.25 138.97644 451950.65625 142.086472 78629.132812 146.057449 5460979.0 161.991776 86387.445312 164.068329 266155.875 200.992004 69814.046875 226.024017 92504.085938 244.034073 2639435.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346490 PEPMASS=266.042 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCc1ccco1 INCHI=InChI=1S/C8H12NO7P/c10-8(11)7(5-16-17(12,13)14)9-4-6-2-1-3-15-6/h1-3,7,9H,4-5H2,(H,10,11)(H2,12,13,14)/t7-/m0/s1 INCHIAUX=FOSVHWJDMMNXBN-ZETCQYMHSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:2857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346490 SCANS=3463 53.03944 202921.921875 54.07478 25126.658203 55.007339 24690.544922 56.070011 35303.25 59.572529 22158.238281 60.269341 24861.880859 71.322144 29184.451172 81.02404 132388.546875 81.026352 67702.578125 81.034081 18814366.0 81.043861 129909.539062 84.182182 27146.095703 88.039803 284491.34375 92.552597 86219.710938 94.065552 96751.3125 96.044807 97054.132812 99.044617 86409.640625 100.039909 73339.953125 106.065536 37913.355469 111.044296 34377.089844 112.448349 29822.189453 113.950394 29050.279297 121.634338 29602.097656 121.874268 30867.285156 122.060081 1047280.4375 124.075729 192162.75 140.010651 402809.1875 140.070282 80183.34375 150.054749 555865.4375 168.065262 5410273.0 174.145615 33843.886719 175.929367 30968.597656 186.016006 151238.984375 198.016449 57811.851562 220.035919 33905.808594 222.693451 30515.117188 248.031021 94511.539062 266.041779 827370.5625 275.239471 28890.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346491 PEPMASS=288.024 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCc1ccco1 INCHI=InChI=1S/C8H12NO7P/c10-8(11)7(5-16-17(12,13)14)9-4-6-2-1-3-15-6/h1-3,7,9H,4-5H2,(H,10,11)(H2,12,13,14)/t7-/m0/s1 INCHIAUX=FOSVHWJDMMNXBN-ZETCQYMHSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346491 SCANS=3464 60.528881 1737.249878 64.386101 2040.541504 81.029472 4357.131348 81.034073 68823.1875 87.727722 2124.6875 92.54808 5209.109863 92.554497 8887.061523 105.070152 10590.0625 120.966209 284478.4375 124.075638 16352.53418 134.057571 6691.127441 138.976624 7083.23877 146.057648 32557.095703 162.05217 28750.894531 163.635239 2236.195068 164.068115 28108.634766 168.065109 3476.552002 170.467621 2139.183105 190.047226 408950.09375 202.066147 2892.712646 208.057953 6419.923828 222.155487 2312.130859 270.148163 29708.34375 288.023804 98395.132812 288.15799 2529.918213 291.093414 2371.451172 END IONS BEGIN IONS TITLE=CCMSLIB00016346492 PEPMASS=280.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H14NO7P/c1-6(17-18(13,14)15)8(9(11)12)10-5-7-3-2-4-16-7/h2-4,6,8,10H,5H2,1H3,(H,11,12)(H2,13,14,15)/t6-,8+/m1/s1 INCHIAUX=MCLRYYGJIZRMQN-SVRRBLITSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:2741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346492 SCANS=3465 53.03944 503717.71875 55.067299 77491.65625 55.1008 82045.992188 56.050388 93042.71875 69.03405 99324.640625 69.606407 76315.203125 80.477333 92984.453125 81.034111 58154008.0 81.043907 313465.5625 81.046761 129364.789062 81.405319 99920.445312 81.676338 94769.289062 87.044456 109156.148438 92.549026 357531.6875 92.555344 200453.4375 92.843269 92860.914062 94.06546 106372.039062 96.044777 258014.5625 97.052612 153140.921875 99.044456 162393.75 100.039917 179118.296875 102.055382 1137604.125 107.954498 91303.921875 108.080971 355421.78125 114.055023 300538.625 120.080772 168246.96875 129.99379 89287.84375 136.075531 3063249.0 136.085968 120974.640625 138.091171 880942.25 139.03804 95993.382812 140.070419 522408.5 147.165634 104830.148438 154.026169 642018.8125 154.08606 217117.375 164.070389 1863867.875 179.588882 111705.265625 182.081024 31657226.0 182.114151 193372.453125 199.709976 95272.3125 210.385864 113549.492188 212.032257 162278.640625 262.047058 339101.71875 280.057678 1874605.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346493 PEPMASS=302.039 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H14NO7P/c1-6(17-18(13,14)15)8(9(11)12)10-5-7-3-2-4-16-7/h2-4,6,8,10H,5H2,1H3,(H,11,12)(H2,13,14,15)/t6-,8+/m1/s1 INCHIAUX=MCLRYYGJIZRMQN-SVRRBLITSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:2717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346493 SCANS=3466 53.03923 2191.537842 56.050228 3910.527832 58.6278 2499.879395 65.205551 2149.955078 78.031898 7881.714355 81.034103 271481.9375 81.038483 4154.061035 81.041283 3732.864746 92.551949 4856.993164 110.096619 5406.907715 120.966202 249318.578125 121.026367 3063.899658 122.060188 3540.79126 124.0756 7951.741211 138.091217 28685.105469 138.976196 8185.845215 142.026184 3727.855225 148.073105 40293.308594 154.02594 10393.694336 160.073074 91931.914062 161.019806 3306.614502 161.046967 3512.156494 161.059601 46241.691406 164.892441 2677.05542 176.053329 5220.84668 176.068069 52467.476562 178.083649 343695.46875 182.080994 26994.416016 185.782455 2899.530029 195.205795 2460.230469 200.991791 14662.838867 204.023193 10623.126953 204.062927 1714959.75 204.102615 24721.166016 205.474457 2444.18335 221.044724 5997.777344 222.073288 14903.512695 222.866791 2680.609131 234.014557 3155.838867 302.039642 259480.9375 302.075836 15647.525391 302.269257 3628.873291 302.302399 2757.780762 END IONS BEGIN IONS TITLE=CCMSLIB00016346494 PEPMASS=342.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NCc1ccco1 INCHI=InChI=1S/C14H16NO7P/c16-14(17)13(15-9-12-2-1-7-21-12)8-10-3-5-11(6-4-10)22-23(18,19)20/h1-7,13,15H,8-9H2,(H,16,17)(H2,18,19,20)/t13-/m0/s1 INCHIAUX=SRZHPOCCWPGKPD-ZDUSSCGKSA-N PUBMED=Furfural_Amine_batch3_P3_D6.mzML:scan:2743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346494 SCANS=3467 51.006748 1672.302124 52.200981 1773.723511 53.039398 6741.395996 62.445919 2022.609619 80.410408 2273.999512 81.034103 699342.125 92.550598 7692.838867 95.049797 3398.425781 96.044739 5054.20459 100.6119 2453.757324 108.146317 2173.431641 133.065262 5834.333496 148.075516 40858.445312 161.059418 18647.835938 189.45076 2747.841064 194.081207 20578.738281 216.043396 2356.840088 219.091324 2108.65918 222.528046 2848.593506 260.092346 14158.415039 296.068604 3646.810303 307.263824 3082.211426 325.310242 6547.707031 342.073883 8055.659668 342.131531 3189.283691 END IONS BEGIN IONS TITLE=CCMSLIB00016346495 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-7(10(13)14)11-6-8-4-2-3-5-9(8)12/h2-5,7,11-12H,6H2,1H3,(H,13,14) INCHIAUX=OGCTZOZVPQSYDN-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346495 SCANS=3468 50.140388 6182.978027 54.84322 6663.491211 56.047581 18769.322266 56.05032 350842.28125 71.673828 7241.053223 73.011292 54326.800781 75.026962 23091.677734 77.039101 22346.738281 79.054649 37825.683594 81.515167 7915.66748 90.026154 12401.12793 90.037697 1979837.5 90.055428 2081324.5 92.550194 18947.244141 95.049423 17697.009766 96.082771 8477.666016 107.034119 46029.335938 107.0494 6952386.0 107.064613 44986.636719 107.068581 16035.22168 122.060066 141982.734375 128.281769 7864.112305 133.065002 45983.25 136.075562 25800.865234 137.059326 10529.226562 153.03653 180058.796875 162.090881 9346.134766 174.935303 8430.501953 179.052277 261112.6875 179.068451 19091.644531 196.07901 894863.3125 196.096451 96392.398438 196.205124 19521.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016346496 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-7(10(13)14)11-6-8-4-2-3-5-9(8)12/h2-5,7,11-12H,6H2,1H3,(H,13,14) INCHIAUX=OGCTZOZVPQSYDN-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346496 SCANS=3469 54.42345 1409.099731 56.050362 34688.902344 57.7491 1366.287842 73.01123 6764.334473 75.02639 2338.212646 77.038834 2272.753418 79.054993 2720.55542 88.680458 1906.296143 90.037727 206943.921875 90.055481 154649.296875 90.061737 2176.2146 90.063599 2908.993164 95.049667 2023.918335 107.034737 3264.255859 107.049454 675090.0625 107.064346 3403.309326 117.288933 1734.696655 119.049538 9979.619141 122.060188 14307.734375 133.064743 6579.943848 136.075562 71338.140625 137.059738 30810.699219 147.044083 6765.291016 151.075104 3546.304199 153.036469 19827.705078 179.052643 31272.15625 179.070389 28342.048828 196.079132 97059.90625 196.096756 11292.043945 196.13266 2619.028076 196.206192 7599.528809 END IONS BEGIN IONS TITLE=CCMSLIB00016346497 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C10H13NO3/c1-7(10(13)14)11-6-8-4-2-3-5-9(8)12/h2-5,7,11-12H,6H2,1H3,(H,13,14) INCHIAUX=OGCTZOZVPQSYDN-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346497 SCANS=3470 50.01403 5737.101562 50.01614 17462.347656 51.024078 39506.84375 52.03183 9535.865234 53.0033 7908.740234 53.039669 29625.521484 55.018669 6976.785645 56.050121 6417.303711 57.021839 6535.407227 63.023769 14650.854492 74.097321 16777.238281 77.038834 134174.671875 78.046387 12702.482422 79.05484 377396.5625 90.030159 34937.453125 90.03727 56229.300781 90.040207 72085.59375 90.04377 206388.453125 90.046333 149351.140625 90.055481 28939432.0 90.064827 163940.78125 90.067123 204668.75 90.070511 65056.089844 90.073853 33361.933594 90.077431 50724.253906 90.167488 8726.6875 92.552994 23244.449219 95.049492 199500.203125 102.055191 15814.324219 105.045029 26509.269531 106.514343 9567.911133 107.016647 58920.972656 107.025543 68674.304688 107.029846 119935.460938 107.03437 338960.03125 107.037529 334717.8125 107.049454 47789036.0 107.061234 204224.65625 107.064613 305471.1875 107.068977 109495.078125 107.077957 76280.085938 107.090263 12098.633789 107.193314 16295.416016 107.588676 8677.588867 121.065277 17982.482422 196.08287 32647.945312 196.096664 1174597.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346498 PEPMASS=281.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccccc1O INCHI=InChI=1S/C13H20N4O3/c14-10(12(19)20)5-3-7-16-13(15)17-8-9-4-1-2-6-11(9)18/h1-2,4,6,10,18H,3,5,7-8,14H2,(H,19,20)(H3,15,16,17) INCHIAUX=CBMFJHZPOUOAEC-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346498 SCANS=3471 55.270222 328948.46875 58.21294 300601.09375 59.04887 510298.5 60.053391 708342.125 60.056469 18195616.0 60.587891 316023.0625 70.062393 294085.84375 70.065819 14554373.0 70.069588 810692.4375 70.247459 282816.03125 72.081444 2464295.25 74.024712 396163.25 87.07975 709134.375 92.549187 828836.8125 97.076431 630818.6875 98.059967 352797.1875 107.049507 8453936.0 107.224037 327245.4375 112.08725 5695374.5 113.071297 659716.3125 114.102814 4839355.0 115.086807 1519862.625 115.440132 344111.28125 116.070793 47212428.0 122.336319 455847.0625 130.089798 378147.4375 130.097473 21713656.0 131.129196 3984424.5 133.09668 557319.9375 140.081543 923505.375 141.065979 543247.0 157.108322 9804491.0 158.082458 801699.5 158.09227 35604052.0 164.141495 328237.75 174.111618 1100813.75 175.069153 908284.0 175.078369 1716668.625 175.087189 5364058.0 175.093857 3787481.25 175.11882 693595904.0 175.14418 3706190.0 175.150406 4620565.5 175.159927 1578965.125 175.177841 625374.4375 222.111832 2065758.0 263.148804 755015.25 281.160278 12303653.0 291.483215 440102.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346499 PEPMASS=303.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccccc1O INCHI=InChI=1S/C13H20N4O3/c14-10(12(19)20)5-3-7-16-13(15)17-8-9-4-1-2-6-11(9)18/h1-2,4,6,10,18H,3,5,7-8,14H2,(H,19,20)(H3,15,16,17) INCHIAUX=CBMFJHZPOUOAEC-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346499 SCANS=3472 51.987259 23822.417969 53.98893 24054.091797 65.011757 34251.117188 70.565613 25179.183594 75.465691 29469.347656 77.503059 27255.851562 82.038116 123794.648438 88.947929 23596.298828 92.55204 130254.484375 92.595741 30534.435547 95.545303 30095.136719 135.052597 37497.667969 137.06839 2964817.25 138.052399 4050835.0 152.079681 51613.253906 155.078873 72394.25 156.026474 73985.6875 162.05011 34760.550781 162.063629 1185395.0 163.047546 135546.5 179.057632 152504.765625 179.063766 91959.96875 179.090103 19965600.0 179.115952 107758.9375 179.122757 131004.445312 180.074081 4386401.0 197.062683 253030.234375 197.070358 142893.203125 197.100708 32226504.0 197.130676 211350.1875 197.13829 229810.53125 197.149185 69312.265625 198.441116 37615.308594 220.116425 46545.015625 303.141937 85769.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346500 PEPMASS=281.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N4O3/c14-13(15)16-7-3-5-10(12(19)20)17-8-9-4-1-2-6-11(9)18/h1-2,4,6,10,17-18H,3,5,7-8H2,(H,19,20)(H4,14,15,16) INCHIAUX=FUFYEYSMTBPESK-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346500 SCANS=3473 55.270222 328948.46875 58.21294 300601.09375 59.04887 510298.5 60.053391 708342.125 60.056469 18195616.0 60.587891 316023.0625 70.062393 294085.84375 70.065819 14554373.0 70.069588 810692.4375 70.247459 282816.03125 72.081444 2464295.25 74.024712 396163.25 87.07975 709134.375 92.549187 828836.8125 97.076431 630818.6875 98.059967 352797.1875 107.049507 8453936.0 107.224037 327245.4375 112.08725 5695374.5 113.071297 659716.3125 114.102814 4839355.0 115.086807 1519862.625 115.440132 344111.28125 116.070793 47212428.0 122.336319 455847.0625 130.089798 378147.4375 130.097473 21713656.0 131.129196 3984424.5 133.09668 557319.9375 140.081543 923505.375 141.065979 543247.0 157.108322 9804491.0 158.082458 801699.5 158.09227 35604052.0 164.141495 328237.75 174.111618 1100813.75 175.069153 908284.0 175.078369 1716668.625 175.087189 5364058.0 175.093857 3787481.25 175.11882 693595904.0 175.14418 3706190.0 175.150406 4620565.5 175.159927 1578965.125 175.177841 625374.4375 222.111832 2065758.0 263.148804 755015.25 281.160278 12303653.0 291.483215 440102.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346501 PEPMASS=303.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N4O3/c14-13(15)16-7-3-5-10(12(19)20)17-8-9-4-1-2-6-11(9)18/h1-2,4,6,10,17-18H,3,5,7-8H2,(H,19,20)(H4,14,15,16) INCHIAUX=FUFYEYSMTBPESK-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346501 SCANS=3474 51.987259 23822.417969 53.98893 24054.091797 65.011757 34251.117188 70.565613 25179.183594 75.465691 29469.347656 77.503059 27255.851562 82.038116 123794.648438 88.947929 23596.298828 92.55204 130254.484375 92.595741 30534.435547 95.545303 30095.136719 135.052597 37497.667969 137.06839 2964817.25 138.052399 4050835.0 152.079681 51613.253906 155.078873 72394.25 156.026474 73985.6875 162.05011 34760.550781 162.063629 1185395.0 163.047546 135546.5 179.057632 152504.765625 179.063766 91959.96875 179.090103 19965600.0 179.115952 107758.9375 179.122757 131004.445312 180.074081 4386401.0 197.062683 253030.234375 197.070358 142893.203125 197.100708 32226504.0 197.130676 211350.1875 197.13829 229810.53125 197.149185 69312.265625 198.441116 37615.308594 220.116425 46545.015625 303.141937 85769.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346502 PEPMASS=239.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H14N2O4/c12-10(15)5-8(11(16)17)13-6-7-3-1-2-4-9(7)14/h1-4,8,13-14H,5-6H2,(H2,12,15)(H,16,17) INCHIAUX=KGBJRLURCOHWCQ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346502 SCANS=3475 52.797089 81141.96875 55.728489 80745.164062 70.029572 113644.148438 74.024269 1567036.75 79.054787 135466.015625 87.05584 9628422.0 87.059921 140081.5625 87.061592 84367.882812 88.039864 1091647.5 92.548866 207450.5 92.554649 192338.15625 95.049622 141530.359375 98.023949 134381.5 107.049431 18958592.0 108.052757 188878.0625 114.033737 103868.0 116.034447 2978455.25 130.305161 105639.242188 132.101837 190380.15625 133.017075 115888.359375 133.020691 103244.179688 133.034073 240330.578125 133.039688 659868.875 133.044022 553002.8125 133.06073 106862928.0 133.076996 595672.75 133.081711 712364.8125 137.181396 116015.125 141.09729 102489.6875 145.060089 127502.25 180.065979 108988.945312 198.092056 175342.296875 209.634872 113311.710938 218.894302 103014.5 239.102341 4452579.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346503 PEPMASS=261.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H14N2O4/c12-10(15)5-8(11(16)17)13-6-7-3-1-2-4-9(7)14/h1-4,8,13-14H,5-6H2,(H2,12,15)(H,16,17) INCHIAUX=KGBJRLURCOHWCQ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346503 SCANS=3476 60.741631 63349.992188 63.421619 53852.050781 82.462433 76772.890625 92.551888 264734.125 96.005692 130779.390625 96.633377 64221.554688 110.021294 501906.5 111.052963 169421.171875 120.989738 130993.007812 129.031052 859558.1875 138.000229 112478.453125 138.016068 4956219.5 155.016129 421360.75 155.042526 78947304.0 155.068954 502430.46875 172.073761 89817.703125 202.046875 657292.375 220.075241 154832.84375 261.084137 7620521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346504 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H13NO5/c13-9-4-2-1-3-7(9)6-12-8(11(16)17)5-10(14)15/h1-4,8,12-13H,5-6H2,(H,14,15)(H,16,17) INCHIAUX=QMUXDOFFNIWMMD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346504 SCANS=3477 60.320019 39731.199219 67.664833 45879.304688 70.029129 43522.390625 74.024353 1639170.625 77.032387 42018.308594 77.03907 74414.0 79.054916 164085.265625 88.031937 74686.320312 88.039864 4999273.5 88.04776 67615.195312 92.549591 79079.585938 92.55481 64508.828125 95.049721 76493.289062 107.049454 21252228.0 107.064331 123954.71875 111.784958 43197.816406 113.665459 46903.433594 116.034447 6353065.0 134.011765 68697.375 134.017746 133573.28125 134.023773 323417.65625 134.028168 342242.78125 134.044754 43611468.0 134.061996 156048.890625 134.066086 339493.1875 219.191833 45098.765625 240.086502 1657625.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346505 PEPMASS=262.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H13NO5/c13-9-4-2-1-3-7(9)6-12-8(11(16)17)5-10(14)15/h1-4,8,12-13H,5-6H2,(H,14,15)(H,16,17) INCHIAUX=QMUXDOFFNIWMMD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346505 SCANS=3478 53.96904 7953.693848 54.035042 11793.894531 71.982613 15303.4375 82.053543 37985.9375 83.060959 47238.027344 85.018921 11961.032227 90.977173 40499.527344 92.549263 20040.408203 93.04557 18162.720703 95.060783 167831.53125 106.285927 9673.758789 107.049423 969512.3125 110.051163 12075.285156 110.055809 27586.689453 110.071541 4118496.25 112.087311 65395.84375 124.087097 35994.785156 129.031113 83403.445312 133.031525 12452.46875 138.065643 18520.412109 139.000168 28542.171875 156.026733 1529504.375 156.041336 30677.115234 156.049591 98286.015625 156.07666 16500282.0 156.097382 79950.09375 156.103424 101935.835938 156.125961 22849.84375 168.076767 26947.367188 188.54863 9865.279297 190.409836 9568.745117 194.021606 24042.720703 216.113647 59769.421875 262.070038 241833.375 262.118225 941779.5625 262.147247 19301.292969 262.177917 12961.702148 262.253662 12709.533203 END IONS BEGIN IONS TITLE=CCMSLIB00016346506 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-10-4-2-1-3-8(10)7-13-9(12(17)18)5-6-11(15)16/h1-4,9,13-14H,5-7H2,(H,15,16)(H,17,18) INCHIAUX=LKOHXMCSKQWIRH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346506 SCANS=3479 56.050259 8564.368164 57.502369 1954.603638 59.383598 1855.299927 59.62677 2047.839966 60.045269 2114.109619 61.023621 1960.725342 61.71603 2138.789062 64.620667 2532.294434 68.707443 2139.070312 70.065964 5834.465332 71.789467 1889.003662 74.060707 1970.45105 79.054909 5054.565918 81.380898 2690.791992 83.06089 13514.640625 83.085899 7309.29248 84.081444 17896.367188 88.022087 33870.21875 88.039864 67676.804688 90.038071 2520.976562 91.054787 11149.614258 92.550079 9878.792969 92.55574 4243.140137 95.060837 4389.316406 97.101562 2638.119385 100.075996 5680.613281 102.055321 230843.5625 102.062477 5374.483887 102.091759 17955.511719 105.070084 9441.09375 107.049438 306991.1875 109.894897 2261.790527 110.071907 3798.489502 114.054817 3198.645752 114.128487 3022.132324 116.07074 7339.236816 118.032204 8455.668945 119.049316 219142.078125 123.237289 2843.36377 124.087219 5013.07373 128.070633 29695.412109 130.049881 8653.427734 130.085876 3360.236084 132.102402 2658.918701 137.051392 3237.316162 137.059601 250254.03125 146.086212 4747.668457 147.076279 10445.036133 148.042587 265540.78125 148.060455 608162.0 148.079697 6387.567383 148.096619 103058.546875 176.106049 2234.595215 189.129089 2674.18457 194.062851 3849.977295 208.079269 8188.897949 208.160614 3428.267334 208.165024 2048.764893 208.181107 128873.578125 208.206024 116142.867188 210.196915 9638.264648 226.088943 2820.879639 236.07373 78594.3125 236.492676 2484.690186 237.076782 3602.635742 249.865891 2611.88916 254.08017 30782.640625 254.103668 15766.842773 254.142166 13186.65918 254.186447 97987.234375 254.211716 365072.03125 254.283234 4850.60498 END IONS BEGIN IONS TITLE=CCMSLIB00016346507 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-10-4-2-1-3-8(10)7-13-9(12(17)18)5-6-11(15)16/h1-4,9,13-14H,5-7H2,(H,15,16)(H,17,18) INCHIAUX=LKOHXMCSKQWIRH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346507 SCANS=3480 51.475842 27034.734375 53.229179 25868.238281 56.05032 32626.986328 57.91489 30025.164062 77.039169 32106.603516 79.05484 79385.578125 84.039726 55418.886719 84.044952 1583369.125 85.028999 30000.402344 92.549728 80058.320312 95.050003 33567.203125 102.048248 63377.671875 102.055298 2101134.75 102.062241 43443.785156 107.049423 8216225.0 107.064171 39674.757812 108.052727 72834.007812 130.04985 6300061.0 131.033813 86275.289062 131.053207 105621.5625 142.485275 30708.171875 147.076309 237033.96875 148.005432 53575.800781 148.028488 63212.40625 148.035706 158105.546875 148.041595 134374.859375 148.060242 24332960.0 148.079727 271793.59375 148.084122 96682.921875 181.626068 31174.017578 188.813416 35161.175781 208.180557 100156.710938 254.101669 2335651.25 254.18779 37708.605469 263.916412 29036.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016346508 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-10-4-2-1-3-8(10)7-13-9(12(17)18)5-6-11(15)16/h1-4,9,13-14H,5-7H2,(H,15,16)(H,17,18) INCHIAUX=LKOHXMCSKQWIRH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346508 SCANS=3481 54.248421 2576.443848 88.261833 2762.210205 92.550041 6257.437012 92.554893 3355.574707 103.694656 2962.202393 106.141609 2819.256348 107.049393 5424.859863 110.071793 12933.027344 121.06469 4199.580078 124.087227 6901.544922 129.031097 77769.828125 137.82518 3025.972412 151.047653 41654.828125 151.337616 3233.577393 152.031708 854059.5 152.051483 22905.597656 153.016068 3321.428467 153.035278 17666.201172 156.076538 28344.539062 169.058167 83032.484375 169.071838 5572.793945 169.986298 6745.863281 170.012405 14333.430664 170.042221 2043539.625 170.058884 50665.34375 170.063721 36893.980469 170.07312 9329.234375 170.090622 40971.292969 190.107864 2659.578857 193.05838 5685.483398 194.022003 11133.670898 202.162308 4322.233887 230.092194 4010.042969 230.192947 4800.817383 235.123993 6169.696289 258.044952 4492.741699 258.073364 167769.5 258.101288 5902.180664 276.052521 4995.192383 276.083374 191814.1875 276.133911 5089.60498 276.167328 15046.898438 276.198669 14453.59375 276.268799 10330.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016346509 PEPMASS=253.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H16N2O4/c13-11(16)6-5-9(12(17)18)14-7-8-3-1-2-4-10(8)15/h1-4,9,14-15H,5-7H2,(H2,13,16)(H,17,18) INCHIAUX=TVBHQMGYNQRZJF-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346509 SCANS=3482 55.018959 6192.432129 56.050419 4796.352051 59.013611 5360.577637 60.045158 22018.517578 65.594963 5185.40332 70.029541 15362.456055 76.996368 4357.475586 77.039223 5980.455078 79.054741 6458.241211 87.055832 598755.8125 87.059883 11009.738281 88.039787 247493.609375 92.551071 14595.629883 95.049477 9030.927734 98.024033 15327.241211 102.055321 1955082.875 107.049423 1339036.75 113.023308 35220.199219 119.049202 77063.390625 130.049866 683676.6875 130.086014 6448.666504 136.075455 71065.289062 137.05954 20326.835938 147.030579 8943.06543 147.051819 50883.347656 147.057175 45757.238281 147.076248 8775134.0 147.095551 43165.339844 147.1008 57629.050781 147.107986 20896.345703 147.113449 8288.631836 147.120804 9925.759766 148.060257 166709.84375 159.076126 17685.279297 194.081619 32858.898438 236.0737 89901.054688 253.117813 439289.6875 253.156265 7558.520996 END IONS BEGIN IONS TITLE=CCMSLIB00016346510 PEPMASS=253.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H16N2O4/c13-11(16)6-5-9(12(17)18)14-7-8-3-1-2-4-10(8)15/h1-4,9,14-15H,5-7H2,(H2,13,16)(H,17,18) INCHIAUX=TVBHQMGYNQRZJF-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346510 SCANS=3483 56.05032 7857.018555 59.06131 3633.925293 60.045219 6229.419922 61.917068 2730.439697 64.443581 2677.111816 70.065697 5389.787598 79.054802 4130.212891 87.055817 173275.875 88.03978 74642.414062 91.054802 5194.854492 92.551163 3324.133057 98.595131 3170.102051 102.05529 625641.875 107.049393 415337.71875 108.053307 8017.957031 113.023521 11638.088867 119.049278 81486.539062 129.102066 6514.585938 130.04982 205541.890625 130.086105 39733.839844 133.028046 5635.16748 134.529739 3049.630859 136.07547 93168.984375 137.059738 38536.738281 145.133286 4885.569336 146.13739 3803.647705 147.037109 5840.971191 147.051773 18016.757812 147.076218 2735807.0 147.112823 15677.328125 147.123444 28562.609375 148.060181 58248.714844 157.101807 3698.034424 159.076233 6920.839844 169.926285 3138.432861 187.502274 3869.446533 194.081024 13565.389648 195.084824 5533.705566 203.919205 3243.726074 207.121475 4043.740967 236.073639 101782.25 253.097153 3935.201904 253.117737 150464.515625 253.155899 9430.109375 253.201691 5207.343262 END IONS BEGIN IONS TITLE=CCMSLIB00016346511 PEPMASS=253.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H16N2O4/c13-11(16)6-5-9(12(17)18)14-7-8-3-1-2-4-10(8)15/h1-4,9,14-15H,5-7H2,(H2,13,16)(H,17,18) INCHIAUX=TVBHQMGYNQRZJF-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346511 SCANS=3484 56.050652 30507.244141 70.355171 23326.025391 71.982727 67101.859375 79.054893 33993.796875 84.039864 46787.605469 84.044907 1116047.875 86.015457 150074.59375 92.549919 78188.578125 95.049652 26253.542969 101.071251 557750.3125 102.055717 54594.746094 107.049423 4285619.5 130.029999 76743.3125 130.049866 13522068.0 130.086655 36829.207031 142.049698 96694.835938 147.052063 124348.515625 147.057388 141572.53125 147.076248 20886310.0 147.1082 51339.960938 148.061462 27748.591797 154.301483 30939.855469 159.076645 24213.914062 207.112488 58547.730469 236.091202 205851.3125 253.117828 3187872.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346512 PEPMASS=275.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H16N2O4/c13-11(16)6-5-9(12(17)18)14-7-8-3-1-2-4-10(8)15/h1-4,9,14-15H,5-7H2,(H2,13,16)(H,17,18) INCHIAUX=TVBHQMGYNQRZJF-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346512 SCANS=3485 50.876431 20474.333984 54.721588 20453.429688 58.365292 21475.912109 71.549713 25888.232422 71.982597 35588.609375 73.298927 22053.230469 86.01545 127548.53125 92.548279 47791.535156 92.553581 65053.746094 97.014397 31814.644531 99.910004 24730.792969 124.036888 122441.210938 129.031021 96624.351562 134.3936 24485.568359 151.022751 38298.039062 151.047699 9380940.0 152.031677 7113896.0 164.739197 25007.402344 169.028183 146809.546875 169.058182 22157870.0 169.08136 112376.617188 169.088303 173988.140625 169.114349 39266.59375 170.042236 77216.90625 224.158325 28953.427734 237.112411 27164.707031 257.088928 199522.09375 258.072754 190776.0 275.099792 1385364.875 275.130096 62159.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016346513 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccccc1O INCHI=InChI=1S/C9H11NO3/c11-8-4-2-1-3-7(8)5-10-6-9(12)13/h1-4,10-11H,5-6H2,(H,12,13) INCHIAUX=FZQZIWPHRQKFPS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346513 SCANS=3486 51.125309 3786.747559 57.12693 4678.63916 59.291302 3873.172607 61.743092 3629.501465 63.89323 3585.135742 63.919849 4105.617676 65.039673 5508.321289 77.039459 4786.954102 91.054649 106161.609375 92.549088 9223.825195 92.55381 5539.470703 93.07058 5277.848145 95.049767 36207.285156 99.259407 3758.989746 103.054611 11468.402344 104.215057 4079.234863 107.049263 27663.080078 107.783401 4291.142578 109.065193 9733.97168 118.065323 6511.076172 119.049294 551233.25 121.064697 32653.519531 123.025452 7728.428711 123.044128 1111644.875 136.053741 26245.048828 136.058777 13045.466797 136.075592 3725871.25 136.097107 24474.279297 136.103241 9956.947266 137.059357 17481.630859 147.0439 707499.875 161.916031 3956.313721 165.054459 2109207.0 165.082886 10909.711914 182.080994 251340.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016346514 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccccc1O INCHI=InChI=1S/C9H11NO3/c11-8-4-2-1-3-7(8)5-10-6-9(12)13/h1-4,10-11H,5-6H2,(H,12,13) INCHIAUX=FZQZIWPHRQKFPS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346514 SCANS=3487 52.20871 6546.164551 55.528229 6373.352051 55.55946 7183.60791 60.338161 6186.485352 63.066608 7407.741699 65.039436 17621.339844 69.12426 6586.731445 76.03994 13622.96582 77.039597 14275.618164 91.054703 292878.96875 92.548279 17917.789062 92.553749 18631.355469 93.070839 9067.570312 95.049553 132110.046875 96.178421 8688.238281 103.054359 40026.734375 107.049301 185557.0 109.064796 24781.855469 118.065041 30028.009766 119.049294 1660111.0 119.552261 8365.384766 121.064819 86443.125 121.525223 8750.964844 123.044144 3163957.0 123.062714 22093.904297 136.035187 11355.74707 136.053955 61531.308594 136.058807 65459.71875 136.075592 10574786.0 136.092941 47089.132812 136.097427 74055.078125 136.12236 12511.976562 136.847046 9795.181641 137.059387 56551.367188 147.043884 2071013.75 150.932938 8712.276367 165.054474 5797315.0 182.067947 10839.325195 182.080978 734986.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346515 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccccc1O INCHI=InChI=1S/C9H11NO3/c11-8-4-2-1-3-7(8)5-10-6-9(12)13/h1-4,10-11H,5-6H2,(H,12,13) INCHIAUX=FZQZIWPHRQKFPS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346515 SCANS=3488 51.02393 27500.226562 53.039379 27773.953125 56.186729 25692.4375 63.641739 24181.244141 76.03997 4048594.75 77.039307 80016.960938 77.299957 37897.800781 79.054764 229025.359375 92.552383 88560.484375 95.049583 115184.289062 106.513039 35050.648438 107.021172 52190.441406 107.034172 232714.78125 107.037666 165885.421875 107.049431 35897624.0 107.064552 219292.515625 107.072983 50919.910156 182.081146 684304.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346516 PEPMASS=204.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccccc1O INCHI=InChI=1S/C9H11NO3/c11-8-4-2-1-3-7(8)5-10-6-9(12)13/h1-4,10-11H,5-6H2,(H,12,13) INCHIAUX=FZQZIWPHRQKFPS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346516 SCANS=3489 58.195721 1408.796265 65.935402 1603.628052 67.772087 1479.58606 68.644836 1643.003052 88.74379 1676.978516 96.343597 1943.265991 98.02166 258729.15625 129.031067 234472.1875 147.041534 5299.975586 158.153717 2039.135864 170.056717 4202.720215 202.400742 1870.501831 204.062881 38212.71875 204.122437 3562.974609 204.176727 3059.801514 END IONS BEGIN IONS TITLE=CCMSLIB00016346517 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)13(14(19)20)16-12(18)8-15-7-10-5-3-4-6-11(10)17/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1 INCHIAUX=UDIFMMJTCIZTCK-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346517 SCANS=3490 51.264439 110817.671875 55.055119 193497.046875 58.052891 102399.109375 72.07737 246868.03125 72.081467 9100988.0 72.085579 343987.1875 79.054749 442305.875 92.549713 262009.46875 92.554398 168184.671875 95.049393 189202.328125 107.049423 40924996.0 118.086403 41844784.0 118.10376 334667.46875 124.152237 126378.59375 124.163292 156214.140625 129.05928 162612.15625 129.082275 586254.875 129.086258 563337.875 129.102234 99874048.0 129.118225 576124.6875 129.122269 767673.875 129.127869 218416.515625 130.086456 290688.6875 136.075699 756936.375 141.102295 645375.0625 157.097 18970614.0 174.148651 227251.796875 175.056931 396883.65625 175.06694 490032.6875 175.076187 1417641.125 175.082397 1337309.125 175.107544 205096448.0 175.132782 1034404.6875 175.139236 1492225.625 175.148972 688501.0625 175.166534 257059.875 175.891098 156870.828125 187.107574 1375542.875 281.149323 7638634.5 281.186646 132654.265625 281.194946 202514.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346518 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)13(14(19)20)16-12(18)8-15-7-10-5-3-4-6-11(10)17/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1 INCHIAUX=UDIFMMJTCIZTCK-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346518 SCANS=3491 54.308601 81498.359375 55.055099 112673.117188 72.081467 5679810.0 72.085602 136871.875 79.054863 199222.640625 84.081123 117184.070312 92.551079 381616.3125 104.845573 104654.90625 107.049438 23499296.0 118.086411 24797458.0 129.082153 422228.3125 129.086349 215863.71875 129.102249 59236024.0 129.122086 449016.84375 129.127945 158695.328125 130.085846 160820.125 132.097794 115805.5625 132.21843 112483.28125 136.075516 391430.125 141.102051 359057.28125 157.097031 10877081.0 157.107117 205277.59375 174.149155 610651.4375 175.058075 153044.90625 175.076126 865141.4375 175.08226 671239.9375 175.107559 117194400.0 175.132675 723368.3125 175.138992 786093.625 175.150055 744287.0625 187.107483 726188.25 251.358841 114376.320312 272.154724 118310.390625 281.1492 5087905.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346519 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)13(14(19)20)16-12(18)8-15-7-10-5-3-4-6-11(10)17/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1 INCHIAUX=UDIFMMJTCIZTCK-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346519 SCANS=3492 55.055199 122648.5625 57.05867 50735.386719 57.557159 42334.195312 72.077293 126752.742188 72.081459 5020938.5 77.038841 49071.675781 79.054802 227851.046875 80.305603 45970.925781 90.091728 45829.167969 92.549431 191689.890625 92.555557 109878.320312 95.049667 239180.484375 96.288139 47582.882812 98.967407 48707.796875 99.536507 56304.976562 107.049423 21014244.0 107.064163 102548.75 118.068741 163658.65625 118.08638 22666228.0 118.103683 149789.5625 129.065018 73999.40625 129.082123 409133.0625 129.086411 192936.078125 129.102219 51845660.0 129.122147 368726.625 129.133575 94087.195312 130.086624 134976.125 136.07547 326366.40625 141.102234 337846.15625 157.070465 69494.046875 157.097 10338652.0 174.00386 55415.707031 175.049454 85472.085938 175.057983 120571.601562 175.067139 215937.28125 175.075897 797475.4375 175.082428 594388.8125 175.107544 98356776.0 175.132858 533482.5625 175.13916 685317.6875 175.148529 259981.171875 175.157028 112894.25 175.173996 115221.632812 175.30928 57743.679688 176.237946 78132.921875 187.10788 638056.625 195.780411 55321.613281 216.135117 84107.5 220.165146 75732.59375 235.188217 94670.179688 281.149323 4086545.75 281.196899 102909.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016346520 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)13(14(19)20)16-12(18)8-15-7-10-5-3-4-6-11(10)17/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1 INCHIAUX=UDIFMMJTCIZTCK-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346520 SCANS=3493 55.055241 39078.054688 56.060619 35854.1875 57.496868 42002.902344 64.450394 40935.476562 70.100273 39357.90625 72.077377 74411.75 72.081451 2371347.25 73.976952 46258.644531 79.054878 110534.5625 88.405952 45998.273438 92.553307 117121.710938 92.835587 45022.9375 95.049202 70124.382812 107.049393 9704269.0 107.286118 51476.480469 118.086357 10014389.0 129.102203 24331852.0 129.127701 77751.234375 130.086395 67097.820312 136.075394 98213.75 141.102524 135912.828125 157.096939 4401971.0 159.651917 55879.230469 175.066971 125117.101562 175.076141 359495.84375 175.082397 310646.46875 175.107498 46736128.0 175.132736 218463.515625 175.13916 311600.28125 175.148209 113977.992188 187.108505 236021.890625 266.43158 56488.707031 281.122253 29188.466797 281.149109 2043226.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346521 PEPMASS=303.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)13(14(19)20)16-12(18)8-15-7-10-5-3-4-6-11(10)17/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1 INCHIAUX=UDIFMMJTCIZTCK-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346521 SCANS=3494 51.491058 4854.465332 72.728798 6290.334473 88.039749 12369.730469 90.055481 266534.28125 91.052979 10663.841797 91.058723 57477.535156 92.55011 17165.289062 94.063141 10094.630859 94.743622 6051.95752 98.021637 347946.0 98.028122 12552.001953 107.042397 13269.954102 107.049393 189795.109375 108.052681 127226.546875 125.40583 6044.068848 129.031174 106058.601562 132.080917 62687.171875 140.068375 7507.92627 146.059982 31456.144531 172.132919 25982.042969 188.070465 51075.890625 195.762482 6962.394043 196.096603 188949.109375 197.019318 12837.1875 197.05159 73034.609375 197.059265 55601.089844 197.089355 11462695.0 197.127609 82061.0625 197.138123 33686.734375 197.169128 14193.667969 204.063095 14131.481445 214.093491 7366.891602 215.099792 28147.400391 238.116776 38269.871094 303.132202 164676.859375 303.206635 23641.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016346522 PEPMASS=303.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)13(14(19)20)16-12(18)8-15-7-10-5-3-4-6-11(10)17/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1 INCHIAUX=UDIFMMJTCIZTCK-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346522 SCANS=3495 50.927711 2137.078613 53.987419 2290.751953 59.203949 2134.975098 67.35878 2327.763428 90.050423 4287.653809 90.05545 51410.058594 91.058647 10509.181641 92.550941 4718.005371 97.918671 2912.984619 97.966743 2475.77832 98.021637 99518.625 107.049393 36774.804688 108.05278 20137.484375 129.031204 35820.074219 130.846527 2694.789307 132.08078 17572.394531 146.060028 6606.722656 156.173859 3105.282715 157.178101 5275.283203 160.115402 4892.741211 172.133255 4885.248047 181.501984 2874.550781 185.071411 4510.181641 188.070404 14784.571289 196.07962 4247.008301 196.09639 32213.613281 197.051743 21682.087891 197.059372 17679.144531 197.089462 3564751.5 197.127655 25696.166016 204.0625 5678.541504 209.947601 2948.686768 215.099365 14043.985352 238.116394 19012.798828 247.16478 6245.973145 303.132843 46861.148438 303.179962 12625.428711 END IONS BEGIN IONS TITLE=CCMSLIB00016346523 PEPMASS=303.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c1-9(2)13(14(19)20)16-12(18)8-15-7-10-5-3-4-6-11(10)17/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t13-/m0/s1 INCHIAUX=UDIFMMJTCIZTCK-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346523 SCANS=3496 56.4174 3613.042236 90.050499 6733.751465 90.05555 67237.578125 91.058884 11733.761719 92.549767 8644.189453 92.554848 5763.228516 94.063187 5706.497559 98.021622 232141.640625 98.026787 3732.310791 98.028137 7713.313965 107.049438 60969.511719 108.052834 36834.566406 109.245651 4166.358398 129.031067 75056.398438 132.081146 40218.015625 132.323776 4443.058105 136.075165 11637.931641 137.078735 7760.644531 140.068268 4265.09082 146.059616 11471.711914 150.743805 4930.90918 154.996155 4740.054199 172.133347 12984.982422 179.070297 12931.482422 180.07309 17193.087891 188.069962 35788.984375 196.096497 58307.8125 197.009476 9220.745117 197.040543 19225.244141 197.05162 52400.761719 197.059341 41631.953125 197.089432 8259491.0 197.119095 38568.3125 197.127518 59180.214844 197.159256 8493.257812 204.062347 10685.779297 215.099548 24369.943359 238.116531 31408.939453 279.981171 5163.149902 303.131012 109203.859375 303.205414 10308.905273 314.959259 6010.052246 END IONS BEGIN IONS TITLE=CCMSLIB00016346524 PEPMASS=262.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccccc1O INCHI=InChI=1S/C13H15N3O3/c17-12-4-2-1-3-9(12)6-15-11(13(18)19)5-10-7-14-8-16-10/h1-4,7-8,11,15,17H,5-6H2,(H,14,16)(H,18,19) INCHIAUX=XOHSJPOQKQXJMI-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346524 SCANS=3497 52.254631 90923.875 53.684608 82771.523438 56.601082 93530.148438 62.328609 84982.820312 66.274757 101051.0 82.053223 238204.765625 83.060928 282717.8125 92.553673 192342.109375 93.044884 251291.0 95.060753 1242792.25 95.608337 93793.546875 107.049408 7605007.0 109.972557 98818.882812 110.056198 169446.125 110.07151 31746238.0 112.087196 504251.9375 124.086998 300023.375 138.065918 156256.546875 139.050217 109887.546875 156.050018 871247.5 156.076614 127220344.0 156.126266 166741.375 168.076843 284413.96875 194.021927 274205.1875 216.113449 335860.75 262.089264 204039.703125 262.118256 7574190.0 262.147583 177411.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346525 PEPMASS=224.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1ccccc1O INCHI=InChI=1S/C11H13NO2S/c13-10-4-2-1-3-8(10)7-12-9-5-6-15-11(9)14/h1-4,9,12-13H,5-7H2/t9-/m0/s1 INCHIAUX=JLKZPCVUAUDJOW-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346525 SCANS=3498 51.024139 184911.09375 56.050419 1150026.375 64.281769 206996.796875 72.08149 5409201.0 77.039368 355989.625 79.054863 733111.25 90.037712 24465236.0 92.549583 474096.875 92.554581 230771.6875 95.049332 463252.375 102.037491 302635.84375 106.570778 194402.3125 107.034264 810243.0 107.049438 137804208.0 107.06469 954585.5625 107.082069 217923.046875 118.015038 529507.0625 118.032288 88142000.0 118.086388 29076614.0 130.032074 565648.6875 153.03656 791789.1875 179.052414 3938847.75 196.078918 17124572.0 196.097397 474314.65625 224.073685 8020676.5 224.127747 2832853.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346526 PEPMASS=224.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1ccccc1O INCHI=InChI=1S/C11H13NO2S/c13-10-4-2-1-3-8(10)7-12-9-5-6-15-11(9)14/h1-4,9,12-13H,5-7H2/t9-/m0/s1 INCHIAUX=JLKZPCVUAUDJOW-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346526 SCANS=3499 56.047871 396404.625 56.050301 3543651.75 61.15723 232339.515625 70.144829 238824.09375 72.081467 7969715.5 72.36187 216399.5625 73.011223 556552.9375 77.03949 749525.6875 79.054848 2489647.25 87.71846 265301.9375 90.037697 67283680.0 92.550163 1084431.875 95.049599 1629243.125 98.792358 239472.484375 100.021721 595584.5625 101.006073 270855.5625 102.03759 1112262.75 105.044693 468591.875 107.021584 548556.0 107.034492 2043143.5 107.037666 1962153.75 107.049438 318034560.0 107.064903 1870844.875 107.081749 413990.53125 117.999451 292036.4375 118.014977 1480171.5 118.032272 187501808.0 118.050011 1183257.625 118.07753 370173.15625 118.086357 31583192.0 130.032043 608265.3125 153.025497 309891.46875 153.036316 1516947.375 155.760468 227750.375 170.733536 244637.921875 179.052216 7532493.5 196.065445 608983.75 196.078903 29691080.0 224.073669 11941441.0 224.126984 2122066.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346527 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H19NO3/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15/h4-7,9,12,14-15H,3,8H2,1-2H3,(H,16,17)/t9-,12-/m0/s1 INCHIAUX=RPSUFWSBDXXJEJ-CABZTGNLSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346527 SCANS=3500 69.070671 482974.25 77.763489 168811.625 79.054863 808510.5 81.725723 151924.03125 85.402313 150423.984375 86.096962 47343532.0 86.101013 724608.125 92.553864 629108.625 94.523613 158905.6875 95.049561 454374.34375 107.0494 78677608.0 107.064247 496429.34375 118.067413 152941.46875 132.074951 512084.90625 132.101822 167567344.0 132.122467 1160582.625 141.298294 162774.203125 141.767059 171173.546875 158.537186 162933.765625 192.137024 317900.90625 238.143295 19039954.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346528 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H19NO3/c1-3-9(2)12(13(16)17)14-8-10-6-4-5-7-11(10)15/h4-7,9,12,14-15H,3,8H2,1-2H3,(H,16,17)/t9-,12-/m0/s1 INCHIAUX=RPSUFWSBDXXJEJ-CABZTGNLSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346528 SCANS=3501 50.771481 48793.863281 53.039711 60506.691406 57.03965 52004.296875 69.070663 230609.203125 72.602928 50919.308594 74.233452 57527.675781 77.0392 86138.710938 79.054832 228757.421875 83.550659 48835.730469 86.086243 142305.390625 86.097 21387248.0 92.551468 246432.890625 95.049507 144405.234375 104.053368 104815.523438 104.926514 62888.707031 107.049454 32758966.0 107.064346 164610.40625 132.047607 219278.953125 132.081024 420366.34375 132.101883 64386164.0 132.122665 353878.84375 192.138229 225922.40625 197.089279 63871.828125 238.143478 5845741.5 245.865402 59509.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016346529 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-8-4-3-6-11(13(17)18)15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18) INCHIAUX=YSYQVLXRZLJEFV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346529 SCANS=3502 51.341301 6513.121094 56.050621 18465.578125 59.320648 6626.441406 60.44754 6472.566895 65.700928 6351.523926 68.441551 6095.185547 71.982597 7455.005371 79.054657 10378.774414 83.673927 6543.043945 84.081352 1645743.25 85.065109 6336.620605 92.553062 13336.021484 95.049294 9882.712891 101.107697 45681.320312 102.091827 15436.49707 107.049423 2180310.25 107.064377 14757.084961 112.076057 14324.855469 124.076233 7819.5 129.092026 8904.061523 129.102219 386399.78125 129.112 17665.996094 130.04953 25817.158203 130.086243 6112066.5 130.106461 40646.167969 142.085556 8776.201172 147.060623 10766.639648 147.075272 32983.800781 147.079834 27896.21875 147.088318 67445.039062 147.093216 55894.316406 147.112656 10075624.0 147.13205 64248.660156 147.136948 73663.734375 147.14389 22378.494141 147.158264 12185.956055 169.846008 8014.208496 186.045044 7793.962891 190.123306 7593.13623 194.114731 11061.045898 208.953506 7316.088867 214.593857 7540.779785 236.128189 63923.734375 253.154266 633123.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346530 PEPMASS=275.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-8-4-3-6-11(13(17)18)15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18) INCHIAUX=YSYQVLXRZLJEFV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346530 SCANS=3503 50.546669 34501.089844 55.10397 30526.304688 57.9715 35237.828125 76.229446 31741.455078 77.858368 30949.304688 79.318398 36280.421875 92.548569 68795.875 92.554604 82803.640625 99.078773 30158.871094 108.618057 31502.863281 129.02124 48956.359375 129.031006 1241664.75 129.038147 27635.080078 143.462036 35492.890625 151.083694 253561.25 151.557907 36006.21875 152.068054 1164748.0 164.068695 41048.308594 166.742554 37287.535156 169.038925 62976.105469 169.064331 337592.5625 169.071304 236045.375 169.094513 47293264.0 169.118484 266623.625 169.124496 316876.53125 169.132919 102549.75 169.141251 60797.363281 169.158524 52606.703125 181.094803 64820.089844 210.24527 41970.46875 255.311005 41493.183594 275.136108 3423311.0 289.045319 35187.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016346531 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-11(13(17)18)6-3-4-8-15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18) INCHIAUX=UMXGVURALLTGGD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346531 SCANS=3504 51.341301 6513.121094 56.050621 18465.578125 59.320648 6626.441406 60.44754 6472.566895 65.700928 6351.523926 68.441551 6095.185547 71.982597 7455.005371 79.054657 10378.774414 83.673927 6543.043945 84.081352 1645743.25 85.065109 6336.620605 92.553062 13336.021484 95.049294 9882.712891 101.107697 45681.320312 102.091827 15436.49707 107.049423 2180310.25 107.064377 14757.084961 112.076057 14324.855469 124.076233 7819.5 129.092026 8904.061523 129.102219 386399.78125 129.112 17665.996094 130.04953 25817.158203 130.086243 6112066.5 130.106461 40646.167969 142.085556 8776.201172 147.060623 10766.639648 147.075272 32983.800781 147.079834 27896.21875 147.088318 67445.039062 147.093216 55894.316406 147.112656 10075624.0 147.13205 64248.660156 147.136948 73663.734375 147.14389 22378.494141 147.158264 12185.956055 169.846008 8014.208496 186.045044 7793.962891 190.123306 7593.13623 194.114731 11061.045898 208.953506 7316.088867 214.593857 7540.779785 236.128189 63923.734375 253.154266 633123.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346532 PEPMASS=275.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-11(13(17)18)6-3-4-8-15-9-10-5-1-2-7-12(10)16/h1-2,5,7,11,15-16H,3-4,6,8-9,14H2,(H,17,18) INCHIAUX=UMXGVURALLTGGD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346532 SCANS=3505 50.546669 34501.089844 55.10397 30526.304688 57.9715 35237.828125 76.229446 31741.455078 77.858368 30949.304688 79.318398 36280.421875 92.548569 68795.875 92.554604 82803.640625 99.078773 30158.871094 108.618057 31502.863281 129.02124 48956.359375 129.031006 1241664.75 129.038147 27635.080078 143.462036 35492.890625 151.083694 253561.25 151.557907 36006.21875 152.068054 1164748.0 164.068695 41048.308594 166.742554 37287.535156 169.038925 62976.105469 169.064331 337592.5625 169.071304 236045.375 169.094513 47293264.0 169.118484 266623.625 169.124496 316876.53125 169.132919 102549.75 169.141251 60797.363281 169.158524 52606.703125 181.094803 64820.089844 210.24527 41970.46875 255.311005 41493.183594 275.136108 3423311.0 289.045319 35187.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016346533 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H17NO3S/c1-17-7-6-10(12(15)16)13-8-9-4-2-3-5-11(9)14/h2-5,10,13-14H,6-8H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=WGJWHKHJFLIAEM-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346533 SCANS=3506 52.76474 625071.9375 56.050339 7454949.5 57.383148 698356.0 58.44223 592198.0625 59.79406 613133.375 66.235123 565644.5625 73.011261 3066698.0 77.03933 1427402.875 79.054779 4823341.0 90.037689 240083600.0 92.549583 2479434.25 95.049606 2518087.75 100.021896 51726824.0 100.026962 1085661.125 104.053123 1115429.375 105.04451 989318.8125 107.049423 469972032.0 107.064407 3303588.5 116.070702 2440453.25 118.014847 929795.6875 118.032257 166388800.0 132.047699 192195632.0 133.031799 6273814.5 150.026154 2020162.25 150.03302 6002828.5 150.038177 5316116.5 150.058197 954735872.0 150.077652 4629462.5 150.083282 7289625.5 150.090454 2280593.25 150.105301 629826.6875 150.111084 1109545.625 164.474609 693521.125 196.078033 991328.0625 256.099731 62733216.0 256.224915 2529069.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346534 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H17NO3S/c1-17-7-6-10(12(15)16)13-8-9-4-2-3-5-11(9)14/h2-5,10,13-14H,6-8H2,1H3,(H,15,16)/t10-/m0/s1 INCHIAUX=WGJWHKHJFLIAEM-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346534 SCANS=3507 56.050289 563375.5 61.011261 203006.46875 68.396919 40985.109375 72.965607 34560.632812 73.011719 33487.625 74.024147 38742.6875 74.060516 49603.609375 75.159798 38889.597656 76.486366 41807.886719 79.054901 143971.84375 87.026672 101959.71875 90.037666 437139.28125 92.552971 151745.1875 95.04924 75802.585938 100.022186 82012.1875 102.055344 797757.5 104.053177 7141092.0 104.060654 83011.304688 107.034637 64740.023438 107.049408 13999646.0 107.064919 118385.992188 118.032143 299932.15625 120.38343 35459.296875 132.047485 412209.59375 133.031708 9730037.0 150.033463 263554.125 150.058212 39390512.0 150.077637 191106.484375 150.083466 307475.875 150.10495 76029.328125 156.219467 43624.726562 256.09967 3337232.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346535 PEPMASS=239.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H18N2O3/c13-7-3-5-10(12(16)17)14-8-9-4-1-2-6-11(9)15/h1-2,4,6,10,14-15H,3,5,7-8,13H2,(H,16,17) INCHIAUX=NRAFNRAAZGZKPU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346535 SCANS=3508 52.214039 1625.794556 70.062042 4375.572754 70.065857 85005.523438 86.096901 10104.342773 87.055649 7441.276855 87.100189 4593.757812 90.977089 4976.412598 92.550789 3116.736572 96.32592 2030.959473 107.049431 241021.0 108.052948 15261.140625 115.086807 166459.71875 115.098671 2912.354004 116.034813 2854.465576 116.070793 465725.125 116.087799 3915.537842 123.080406 4971.220703 124.07576 26480.273438 132.047516 7695.45752 132.101746 26021.072266 133.051254 8451.992188 133.060684 86842.34375 133.097015 280942.25 133.105209 20896.96875 164.107086 2478.946045 176.201965 2231.723633 177.025253 2030.145264 180.095016 3813.626221 198.104172 4743.568359 221.128082 23809.880859 222.111755 49552.148438 222.130096 6971.307617 239.138672 230048.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016346536 PEPMASS=239.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H18N2O3/c13-7-3-5-10(12(16)17)14-8-9-4-1-2-6-11(9)15/h1-2,4,6,10,14-15H,3,5,7-8,13H2,(H,16,17) INCHIAUX=NRAFNRAAZGZKPU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346536 SCANS=3509 57.875561 28380.144531 70.065826 2021867.625 70.069 35202.277344 79.05471 35784.710938 92.548317 46897.078125 92.553848 53513.804688 95.005577 24772.474609 95.049957 25396.962891 97.076668 51640.992188 107.049393 6411597.0 115.086761 7288502.5 116.07074 13869047.0 116.087479 85104.179688 124.07576 376865.90625 127.086418 58287.269531 128.070953 26853.291016 132.101776 30255.964844 133.097061 9243009.0 151.139282 26515.912109 206.181717 29378.308594 221.127991 594182.6875 222.112091 2809763.25 239.138535 4388066.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346537 PEPMASS=239.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H18N2O3/c13-10(12(16)17)5-3-7-14-8-9-4-1-2-6-11(9)15/h1-2,4,6,10,14-15H,3,5,7-8,13H2,(H,16,17) INCHIAUX=DYUZRCIJNHHNFB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346537 SCANS=3510 52.214039 1625.794556 70.062042 4375.572754 70.065857 85005.523438 86.096901 10104.342773 87.055649 7441.276855 87.100189 4593.757812 90.977089 4976.412598 92.550789 3116.736572 96.32592 2030.959473 107.049431 241021.0 108.052948 15261.140625 115.086807 166459.71875 115.098671 2912.354004 116.034813 2854.465576 116.070793 465725.125 116.087799 3915.537842 123.080406 4971.220703 124.07576 26480.273438 132.047516 7695.45752 132.101746 26021.072266 133.051254 8451.992188 133.060684 86842.34375 133.097015 280942.25 133.105209 20896.96875 164.107086 2478.946045 176.201965 2231.723633 177.025253 2030.145264 180.095016 3813.626221 198.104172 4743.568359 221.128082 23809.880859 222.111755 49552.148438 222.130096 6971.307617 239.138672 230048.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016346538 PEPMASS=239.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H18N2O3/c13-10(12(16)17)5-3-7-14-8-9-4-1-2-6-11(9)15/h1-2,4,6,10,14-15H,3,5,7-8,13H2,(H,16,17) INCHIAUX=DYUZRCIJNHHNFB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346538 SCANS=3511 57.875561 28380.144531 70.065826 2021867.625 70.069 35202.277344 79.05471 35784.710938 92.548317 46897.078125 92.553848 53513.804688 95.005577 24772.474609 95.049957 25396.962891 97.076668 51640.992188 107.049393 6411597.0 115.086761 7288502.5 116.07074 13869047.0 116.087479 85104.179688 124.07576 376865.90625 127.086418 58287.269531 128.070953 26853.291016 132.101776 30255.964844 133.097061 9243009.0 151.139282 26515.912109 206.181717 29378.308594 221.127991 594182.6875 222.112091 2809763.25 239.138535 4388066.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346539 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccccc1O INCHI=InChI=1S/C16H17NO3/c18-15-9-5-4-8-13(15)11-17-14(16(19)20)10-12-6-2-1-3-7-12/h1-9,14,17-18H,10-11H2,(H,19,20) INCHIAUX=SEFJOAZEIDRHSW-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346539 SCANS=3512 57.245899 106511.375 77.039574 421012.78125 79.054893 504127.4375 82.999962 103009.578125 91.055107 215514.109375 92.552361 273297.75 95.049751 322348.0625 103.054428 845487.25 107.049454 51710812.0 107.064247 265996.5 120.046883 135581.9375 120.063004 512832.53125 120.080933 89579616.0 120.094833 386570.75 120.099091 639456.5 124.377312 122267.859375 131.049149 2790415.5 132.080475 152107.375 148.07547 260303.828125 149.059677 4652870.5 166.030624 176254.96875 166.040436 303535.625 166.056931 1246992.25 166.063248 881295.75 166.086121 166934304.0 166.109589 779706.5625 166.115479 1099723.875 166.12355 419492.5625 206.550674 117322.445312 226.122971 341150.75 271.31485 115752.960938 272.097961 295112.625 272.127808 9365509.0 272.256012 151756.921875 293.865479 142166.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016346540 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccccc1O INCHI=InChI=1S/C12H15NO3/c14-11-6-2-1-4-9(11)8-13-7-3-5-10(13)12(15)16/h1-2,4,6,10,14H,3,5,7-8H2,(H,15,16) INCHIAUX=CJTGZOXTMMDJIV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346540 SCANS=3513 51.023911 3181.344971 51.236511 3779.79126 52.031921 3364.935059 53.0396 4186.052246 55.527401 9527.745117 59.50008 3096.146484 60.542122 3075.438477 70.057922 6086.480469 70.065849 957248.5625 70.068787 18546.378906 77.039062 22119.117188 79.054733 51197.425781 92.551537 17719.28125 95.049347 24968.410156 105.044899 5406.021484 106.513901 6149.739258 107.026131 8543.821289 107.034073 43985.476562 107.037407 31196.578125 107.049461 7395819.0 107.061234 46357.40625 107.064613 47591.59375 107.077919 5832.654297 107.080643 5050.003906 114.055367 34943.988281 115.466301 6595.089355 116.024544 5287.90332 116.039413 7170.395508 116.043938 17805.550781 116.053436 80095.625 116.05719 57043.660156 116.070801 13373161.0 116.084091 81964.953125 116.087898 83191.976562 116.09285 31274.939453 116.103271 11651.382812 116.105988 11647.274414 116.112251 7120.525879 116.679741 6663.187012 128.070786 59878.867188 176.10675 85925.460938 222.066666 28771.369141 222.075729 18678.626953 222.112198 4995095.5 222.147812 38957.605469 222.156876 33870.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016346541 PEPMASS=244.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccccc1O INCHI=InChI=1S/C12H15NO3/c14-11-6-2-1-4-9(11)8-13-7-3-5-10(13)12(15)16/h1-2,4,6,10,14H,3,5,7-8H2,(H,15,16) INCHIAUX=CJTGZOXTMMDJIV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346541 SCANS=3514 50.204391 2430.147949 63.07906 2705.412354 86.09684 2799.773926 90.037903 7512.084961 92.033546 26599.496094 92.553192 5520.720215 107.04361 2573.526367 107.049423 115682.226562 108.052963 6210.862793 109.054733 5088.132812 118.031967 3721.635742 120.028198 14056.71875 129.031143 44648.820312 136.041718 15329.478516 137.045761 8730.675781 138.023666 4142.26416 138.029999 3953.820557 138.038605 112877.421875 138.052521 884881.0625 138.091095 44718.207031 150.053055 4219.538086 180.002884 6311.403809 198.222336 19598.595703 216.17778 16970.365234 244.095123 96741.164062 244.132477 80095.671875 244.173019 9529.894531 244.227753 36307.039062 244.263779 5613.862305 END IONS BEGIN IONS TITLE=CCMSLIB00016346542 PEPMASS=212.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCc1ccccc1O INCHI=InChI=1S/C10H13NO4/c12-6-8(10(14)15)11-5-7-3-1-2-4-9(7)13/h1-4,8,11-13H,5-6H2,(H,14,15) INCHIAUX=XLBNNUPBMLGXFX-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346542 SCANS=3515 52.491489 31221.644531 56.87513 27466.683594 60.045219 1838663.0 79.05471 134351.59375 81.439613 29655.736328 83.061447 36565.269531 88.039841 703192.25 92.550201 78865.015625 95.0494 41861.542969 106.035233 121814.578125 106.050194 20541038.0 106.064873 103240.226562 106.069206 52130.710938 107.034683 77394.164062 107.049423 14226868.0 110.071823 154573.421875 125.474419 36457.910156 156.076309 49100.25 166.133743 506389.59375 177.596359 34972.578125 179.421692 47368.5 194.717331 31554.751953 206.976837 36884.070312 212.091461 789776.5 212.138657 273295.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016346543 PEPMASS=234.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCc1ccccc1O INCHI=InChI=1S/C10H13NO4/c12-6-8(10(14)15)11-5-7-3-1-2-4-9(7)13/h1-4,8,11-13H,5-6H2,(H,14,15) INCHIAUX=XLBNNUPBMLGXFX-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346543 SCANS=3516 50.687691 1542.325073 58.485222 1663.258667 75.934937 1649.204346 92.55423 4789.613281 98.706779 2315.348389 99.092201 4144.148926 105.070007 4237.665527 107.049629 8467.402344 117.042358 4471.705566 117.070213 6081.617676 118.065483 3309.113037 128.031845 585477.8125 128.08783 1866.526001 128.118362 3394.839355 129.031052 81826.023438 132.053055 17567.304688 133.037277 10855.395508 133.060806 5804.085449 134.068771 7941.52002 135.060989 3319.253906 147.04129 3335.279541 151.567078 1811.681641 152.068268 9092.553711 153.071564 2254.003418 170.057388 2646.544678 178.057541 3507.093018 178.122025 3835.097168 188.142899 4311.445801 190.131851 4077.166504 203.016479 1999.531494 206.134949 16439.058594 207.090164 2310.709473 216.111008 8608.426758 234.073349 117971.757812 234.121063 139866.46875 234.148178 11533.847656 234.196243 14805.398438 234.221497 27788.306641 239.125183 2052.752441 END IONS BEGIN IONS TITLE=CCMSLIB00016346544 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H15NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-5,7,10,12-14H,6H2,1H3,(H,15,16) INCHIAUX=POEFOFGLVJPZIH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346544 SCANS=3517 55.131279 2162.522705 56.050362 7578.171875 59.1339 2202.224365 60.045212 168748.640625 65.149658 2335.139893 70.844902 2432.294678 72.081467 38396.347656 73.084702 13542.467773 74.088043 4472.543457 77.039383 4637.550781 79.054817 14625.932617 88.039703 3420.985107 89.06044 4600.991211 90.037811 23572.060547 91.041183 8323.637695 91.054764 29513.078125 92.02758 5743.220215 92.033493 161761.671875 92.039482 4311.724121 92.550163 5548.55957 95.049667 9942.19043 102.037567 294278.8125 102.055313 219779.234375 102.06234 5613.283203 104.033417 4617.095703 105.070221 9233.011719 107.03421 13751.571289 107.049454 2093449.75 107.068657 3270.412354 107.081886 3184.088623 108.045219 3435.521973 108.052757 120226.148438 109.055199 86222.320312 118.032158 50563.035156 118.079887 1847.396606 118.086441 82863.3125 118.094963 3745.386719 119.036209 28443.207031 119.081497 3491.320801 119.08989 79638.484375 120.02813 462623.46875 120.036613 24359.730469 120.047867 182396.484375 120.065666 2344331.0 120.080704 231990.859375 120.090538 69205.609375 132.027802 4689.999023 133.086075 5412.629395 145.064789 8620.729492 154.660019 2476.334717 161.093567 2497.776855 161.228378 2877.787354 174.003586 2828.335205 181.047562 19594.742188 184.962311 2721.844727 195.122589 19416.154297 196.078827 3397.173584 198.073624 78512.359375 208.078903 109960.484375 208.098663 3875.345703 209.097961 2998.396729 226.069733 30889.767578 226.088608 64168.847656 226.107391 64921.683594 226.125671 14493.734375 226.159073 5771.599609 226.178268 3331.433105 226.217255 2997.326416 226.252396 14758.220703 248.048325 2786.121338 END IONS BEGIN IONS TITLE=CCMSLIB00016346545 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H15NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-5,7,10,12-14H,6H2,1H3,(H,15,16) INCHIAUX=POEFOFGLVJPZIH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346545 SCANS=3518 56.050339 165381.953125 61.619289 21929.666016 69.066231 21257.808594 74.060753 1814258.0 74.06424 18388.564453 79.05468 51350.375 92.552223 80881.0 95.049637 40112.121094 102.055313 1870166.0 102.062393 37592.859375 104.747223 25291.203125 107.049454 7975939.5 107.064362 37606.578125 109.961517 21750.419922 112.168152 23015.138672 120.002937 116767.96875 120.065659 18584382.0 120.083397 136884.671875 120.088387 49945.234375 136.875519 23062.015625 170.696198 27043.615234 226.10701 909660.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346546 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H15NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-5,7,10,12-14H,6H2,1H3,(H,15,16) INCHIAUX=POEFOFGLVJPZIH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346546 SCANS=3519 55.055111 8014.694824 56.050251 4989.068848 60.04517 22146.037109 66.304329 1985.015381 68.788193 1941.88147 69.066711 3119.677734 69.07061 106502.929688 70.06588 39166.914062 72.081467 82832.023438 73.084793 32100.791016 74.088173 3495.082275 75.198593 2055.276367 77.039299 3362.728516 79.054832 7416.79834 80.168091 1985.472046 87.847557 2168.522705 90.03772 9214.87207 91.054703 25191.892578 92.03347 69765.929688 92.552368 2796.469727 102.037529 31456.736328 102.055328 32228.947266 103.054787 3000.584717 105.070152 7596.373047 106.149239 2460.553223 107.049423 750998.5 108.04158 3280.031494 108.045097 3518.44873 108.052727 147692.484375 109.055023 101033.90625 111.116943 5548.894531 114.055153 36144.984375 116.070778 147312.125 118.032097 24713.220703 118.068802 3769.876709 118.086411 157446.71875 118.094948 5842.39502 118.155792 2453.545898 119.035912 16608.335938 119.089851 161874.046875 120.021446 4925.873047 120.028038 233439.046875 120.036369 14515.258789 120.047043 3834.297852 120.065804 347362.84375 120.080887 350377.84375 120.090927 170451.34375 128.070465 23026.273438 129.518661 2293.071289 143.631332 2182.483887 146.063705 2699.832764 180.17453 33513.164062 181.047974 10364.233398 198.073669 44004.941406 208.07962 15092.134766 226.069931 16692.724609 226.119049 30713.525391 226.132019 22039.037109 226.179718 478098.625 226.252106 14264.181641 233.353745 3012.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016346547 PEPMASS=248.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H15NO4/c1-7(13)10(11(15)16)12-6-8-4-2-3-5-9(8)14/h2-5,7,10,12-14H,6H2,1H3,(H,15,16) INCHIAUX=POEFOFGLVJPZIH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346547 SCANS=3520 55.65197 6021.353027 75.491364 6463.055664 78.428612 8355.643555 92.551338 26395.919922 98.021698 128311.578125 98.834 8168.919922 107.04892 8957.514648 124.036919 98295.28125 124.086723 16551.283203 125.090569 9313.311523 129.021301 14864.845703 129.031113 415859.96875 132.050781 7745.022949 142.047363 4195953.0 142.070358 27717.945312 147.041641 9066.819336 164.00647 8301.503906 204.062866 52292.332031 230.079498 13522.510742 248.088913 801421.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346548 PEPMASS=311.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1O INCHI=InChI=1S/C18H18N2O3/c21-17-8-4-1-5-12(17)10-20-16(18(22)23)9-13-11-19-15-7-3-2-6-14(13)15/h1-8,11,16,19-21H,9-10H2,(H,22,23) INCHIAUX=QAYPAEBGKLCARB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346548 SCANS=3521 51.27354 588612.625 53.042122 514968.25 74.226463 657144.9375 77.039299 668044.625 79.054642 1479515.0 91.054962 722992.6875 92.55056 1269148.375 95.049843 870302.0 107.049454 130891928.0 115.055382 1983619.25 118.065071 5222632.5 124.075974 1099330.625 130.06514 15044651.0 130.074677 798706.5625 132.070724 929113.625 132.080734 24469208.0 142.065338 1438158.375 143.073517 2024503.75 144.044312 789981.5625 144.080658 17620818.0 146.059952 95493600.0 159.091599 16926964.0 160.075104 1353253.25 170.059998 6413325.0 180.065384 8561161.0 188.035339 5126202.5 188.043427 4521538.0 188.0578 13822641.0 188.070435 686120000.0 188.098816 3167064.0 188.105698 4633393.0 200.070358 3038144.5 205.082001 4332324.0 205.096939 245148944.0 222.092361 773703.5 227.117126 865467.375 234.090805 6405819.5 236.105896 1516454.25 238.123413 1926184.75 248.106369 1343110.875 252.101807 1834773.125 265.133636 2086670.25 294.085815 426935.90625 294.111816 32514266.0 311.138428 41055244.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346549 PEPMASS=333.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1O INCHI=InChI=1S/C18H18N2O3/c21-17-8-4-1-5-12(17)10-20-16(18(22)23)9-13-11-19-15-7-3-2-6-14(13)15/h1-8,11,16,19-21H,9-10H2,(H,22,23) INCHIAUX=QAYPAEBGKLCARB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346549 SCANS=3522 55.152302 4519.328125 92.548233 6708.321777 92.554291 15176.272461 96.00602 114037.546875 101.444527 4863.705566 107.049263 23679.175781 108.890038 4670.302734 116.813263 4561.90625 120.028511 5901.725098 120.065781 11901.793945 121.069313 5563.291016 129.031067 83400.15625 154.063065 8658.010742 181.060745 16967.507812 182.041946 9153.379883 182.057404 147100.96875 202.046814 29315.796875 210.052429 280398.21875 227.019424 7989.861816 227.032501 25301.494141 227.078812 3702300.5 227.114853 22945.150391 227.125778 23532.703125 227.138794 15591.744141 245.088364 6261.058105 333.1203 215747.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346550 PEPMASS=288.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccccc1O INCHI=InChI=1S/C16H17NO4/c18-13-7-5-11(6-8-13)9-14(16(20)21)17-10-12-3-1-2-4-15(12)19/h1-8,14,17-19H,9-10H2,(H,20,21) INCHIAUX=FCFVTAUKOGYURV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346550 SCANS=3523 51.969349 18236.939453 52.12534 17386.398438 53.297192 15756.297852 58.266579 15719.847656 62.80854 18256.992188 73.065804 18908.623047 76.040009 1223274.125 76.043709 18862.935547 79.054626 28166.691406 92.549843 61994.207031 96.237091 17384.826172 105.044693 23399.728516 107.049454 8049461.5 107.064293 57074.652344 108.842781 16205.720703 109.807297 18446.455078 119.048737 28413.314453 136.07547 42312.890625 139.823517 16980.414062 182.048264 48219.339844 182.081055 8554561.0 182.114182 54743.597656 213.090729 76944.460938 224.098755 79427.421875 242.108902 66745.726562 270.104462 102835.132812 274.212463 23140.611328 288.122528 1141260.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346551 PEPMASS=288.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccccc1O INCHI=InChI=1S/C16H17NO4/c18-13-7-5-11(6-8-13)9-14(16(20)21)17-10-12-3-1-2-4-15(12)19/h1-8,14,17-19H,9-10H2,(H,20,21) INCHIAUX=FCFVTAUKOGYURV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346551 SCANS=3524 54.117119 1523.991577 55.78281 2134.438965 65.826088 1776.410767 69.251083 1956.943481 81.733292 1972.259888 86.063957 2235.25415 92.550591 2649.333008 107.0494 45198.222656 123.043983 3137.55835 136.075623 36426.539062 147.044312 3060.783447 165.054398 67580.132812 182.081055 110773.695312 220.085266 2193.237549 230.192307 2133.81665 247.107742 3878.005615 288.12207 8132.47168 288.19931 3969.032959 END IONS BEGIN IONS TITLE=CCMSLIB00016346552 PEPMASS=310.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccccc1O INCHI=InChI=1S/C16H17NO4/c18-13-7-5-11(6-8-13)9-14(16(20)21)17-10-12-3-1-2-4-15(12)19/h1-8,14,17-19H,9-10H2,(H,20,21) INCHIAUX=FCFVTAUKOGYURV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346552 SCANS=3525 51.015011 5180.310059 66.363708 4240.432617 84.081383 16577.845703 84.746986 4227.804688 85.084618 5259.118164 92.548576 9515.691406 92.554497 9874.56543 106.665916 5012.578613 107.049271 18816.175781 108.052803 6769.945312 129.021225 6204.028809 129.031097 244068.53125 129.040909 5294.662109 130.086044 34801.027344 131.089691 25335.595703 175.096725 6284.583496 185.164841 6249.283203 203.175156 106594.953125 203.986832 5413.14502 204.023468 26871.912109 204.063004 4083935.25 204.178787 163007.734375 213.370514 5232.684082 222.0737 9541.96875 237.110229 8515.518555 245.089493 11288.900391 268.123444 5134.370117 310.104431 360458.25 310.220459 7862.774414 310.25177 9251.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016346553 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-6,8,11,13-14H,7H2,1-2H3,(H,15,16) INCHIAUX=CNFJXXOHJSQWDI-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346553 SCANS=3526 52.033909 347088.75 56.050369 4740067.5 67.435333 400210.4375 72.081467 10800932.0 72.084473 254371.703125 73.011292 899708.125 74.135193 395496.15625 77.03952 1236891.75 79.054901 3169326.5 89.635071 435977.21875 90.037712 99176272.0 92.258728 395327.65625 92.548462 436242.25 92.553207 716065.0625 95.049438 1419722.375 100.021812 1072449.25 101.00592 646369.75 102.03759 1917560.0 103.866058 397827.40625 105.045547 449677.46875 107.020729 793309.875 107.034172 3117031.0 107.049438 503041408.0 107.064621 2965079.25 107.082024 502552.90625 107.307213 439834.84375 118.015007 1986127.0 118.03228 332971520.0 118.045723 1821222.25 118.049889 2295767.75 118.064423 596311.25 118.08638 50574208.0 126.00164 403712.5625 130.032166 1989155.0 137.25444 453804.5 153.036652 3320960.25 179.052322 14101885.0 196.078918 59965552.0 224.05603 254608.171875 224.073547 25449880.0 224.127289 4319189.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346554 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-6,8,11,13-14H,7H2,1-2H3,(H,15,16) INCHIAUX=CNFJXXOHJSQWDI-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346554 SCANS=3527 53.77153 104625.523438 55.055069 420542.78125 55.73951 90920.679688 57.85202 102614.875 72.081467 18284950.0 73.746819 103670.6875 75.623581 116313.109375 77.039162 171712.1875 77.164093 106692.101562 79.055077 129486.273438 84.314217 104989.796875 90.037712 582898.875 92.550507 177803.6875 95.049629 163902.1875 97.489639 132653.59375 107.049423 55784628.0 107.06427 320393.21875 108.136658 121020.609375 118.03231 1680718.0 118.068787 632729.6875 118.073021 321072.6875 118.086403 86234888.0 118.103706 613760.625 118.108612 202783.0625 118.142853 111880.5625 166.91069 133128.75 178.122345 153009.046875 196.079224 529598.5625 224.073441 206047.359375 224.127701 7704599.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346555 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-8(2)11(12(15)16)13-7-9-5-3-4-6-10(9)14/h3-6,8,11,13-14H,7H2,1-2H3,(H,15,16) INCHIAUX=CNFJXXOHJSQWDI-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch1_P1_A5.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346555 SCANS=3528 50.364059 230702.015625 52.20763 206899.34375 53.0396 351717.59375 55.054981 1481422.375 56.050209 219443.546875 57.058029 261673.8125 57.394348 233361.65625 68.568161 248677.0625 72.073143 801220.0 72.081512 105265672.0 77.031776 225608.890625 77.039223 650627.0 79.054909 2222154.75 86.184143 261266.828125 89.212624 253619.59375 92.551537 547871.6875 95.049637 1657587.625 107.017021 323514.28125 107.025917 323640.6875 107.034233 1997628.0 107.049477 297186496.0 107.061371 1149081.125 107.064667 1646202.875 107.077698 435359.6875 118.058922 614701.25 118.063873 1159288.625 118.068947 3256490.75 118.072968 2666910.25 118.086449 459355648.0 118.100441 2402066.0 118.103958 2655136.75 118.109261 1232094.25 118.113586 432201.21875 118.119659 430767.4375 141.200668 295764.1875 148.113434 259759.703125 148.598877 292256.1875 155.176208 260327.875 161.748383 253872.78125 178.122131 783832.625 224.127884 33762104.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346556 PEPMASS=492.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-26-29-24-23(25(34)30-26)28-19-31(24)22-17-20(33)21(18-32)35-22/h19-22,32-33H,2-18H2,1H3,(H2,27,29,30,34)/t20-,21+,22+/m0/s1 INCHIAUX=XSOASROMCTYLMT-BHDDXSALSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346556 SCANS=3529 54.703159 13036.938477 54.706039 39746.265625 57.070869 9598.948242 60.843269 8166.645508 64.931419 6470.220215 71.08638 13951.533203 76.079514 6597.651367 85.101852 7624.98584 90.076378 8813.258789 92.554047 23429.046875 94.074562 29118.703125 99.044449 13892.155273 110.03566 7541.776367 117.054619 16707.037109 122.070801 6997.493164 124.087349 23443.152344 128.0457 24608.75 135.022156 8112.324707 135.031326 24506.953125 136.061752 60337.671875 136.714661 7264.142578 137.046036 41565.476562 143.037628 7245.669922 144.175247 13445.194336 148.836014 6834.88623 152.044998 15243.084961 152.056412 864788.6875 153.040329 102443.078125 190.16011 10954.919922 224.128616 11515.869141 269.141571 39705.328125 270.14505 13473.650391 347.324768 10952.613281 359.279694 100983.164062 360.311127 2853447.25 376.177979 33527.738281 376.206055 109718.8125 376.227509 58415.234375 376.306152 14879622.0 376.385681 92901.492188 376.405273 104217.070312 376.434998 39617.332031 376.460938 18858.447266 376.489532 14970.916016 377.291748 7368.592285 448.068634 8133.631836 492.276062 8157.236328 492.352509 778369.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346557 PEPMASS=492.354 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-26-29-24-23(25(34)30-26)28-19-31(24)22-17-20(33)21(18-32)35-22/h19-22,32-33H,2-18H2,1H3,(H2,27,29,30,34)/t20-,21+,22+/m0/s1 INCHIAUX=XSOASROMCTYLMT-BHDDXSALSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346557 SCANS=3530 57.070751 9872.438477 58.069969 6323.497559 71.086166 22638.359375 71.96167 6269.8125 85.101662 16698.708984 92.54882 17518.832031 92.554787 12733.05957 94.074333 34998.296875 99.044731 7378.330566 110.03508 11688.191406 113.487701 6891.063477 117.054977 20392.099609 128.045471 31776.962891 135.031174 21002.28125 137.045761 39489.171875 152.056503 1071960.75 153.040283 144647.40625 188.076721 8396.769531 359.27948 141575.25 376.14978 21315.767578 376.178436 51706.359375 376.206604 139684.578125 376.22934 101738.671875 376.306274 18791478.0 376.385956 106357.3125 376.405945 117604.546875 376.435577 38275.964844 377.296448 20985.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016346558 PEPMASS=514.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-26-29-24-23(25(34)30-26)28-19-31(24)22-17-20(33)21(18-32)35-22/h19-22,32-33H,2-18H2,1H3,(H2,27,29,30,34)/t20-,21+,22+/m0/s1 INCHIAUX=XSOASROMCTYLMT-BHDDXSALSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346558 SCANS=3531 51.131001 2396.714355 57.148121 35642.976562 64.627007 3063.007568 70.448143 3192.966064 92.552841 9543.673828 99.570084 7489.678223 100.804192 2826.122559 106.099159 3269.397461 152.669739 3329.587158 184.229858 3002.38916 224.098373 3083.189209 249.975327 3897.813232 376.303345 3283.060791 380.298096 4446.160645 382.314972 4228.071289 398.180359 13869.578125 398.288269 2091046.75 514.335449 656779.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346559 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-22-20(23(26)27)17-16-18-21(22)25/h16-18,24-25H,2-15,19H2,1H3,(H,26,27) INCHIAUX=LZHBNNDFLDVCCF-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346559 SCANS=3532 50.72913 2514.423828 53.09021 2194.949951 53.28627 2138.339844 57.071819 9903.09082 57.267311 2655.148438 58.723942 2260.005371 69.071823 2597.416504 71.087593 7975.371094 73.963387 2637.305664 75.848473 2626.210693 82.182266 2768.17749 85.103317 8245.572266 92.551788 5873.192383 94.5746 3770.354004 107.086983 3266.510742 110.061234 5975.056152 115.076683 4977.231445 122.062012 23227.974609 122.698547 2688.386719 124.068703 3977.764404 124.077911 16249.542969 124.088768 48988.144531 125.092239 13215.31543 130.06604 4228.40332 133.053833 3039.54541 134.061966 15300.010742 134.097855 4819.621582 135.117752 3289.789062 136.029709 5658.446777 136.041153 59773.945312 136.077591 21472.986328 146.061813 7662.226562 148.075699 36281.34375 150.043793 17489.923828 150.05481 278785.5625 150.0923 5036.835449 154.051514 10651.955078 159.268143 2573.137695 160.07756 10553.681641 162.056183 5298.532715 162.093124 3054.378906 164.070419 28964.976562 168.065353 54957.433594 206.155426 9254.866211 249.197311 3512.317383 257.30481 9264.370117 306.236725 3075.192871 324.040436 3018.088379 330.279633 8744.391602 334.308777 3142.477051 335.314423 4393.306641 342.241302 17288.869141 342.278137 177298.421875 360.198059 2769.773682 360.205658 2735.92627 360.25528 27545.359375 360.28891 557420.0625 378.196899 10931.073242 378.299225 1435072.0 378.372162 67815.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016346560 PEPMASS=378.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-22-20(23(26)27)17-16-18-21(22)25/h16-18,24-25H,2-15,19H2,1H3,(H,26,27) INCHIAUX=LZHBNNDFLDVCCF-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346560 SCANS=3533 57.07077 18712.203125 57.565651 2555.462402 68.858093 2841.734619 69.070702 6092.958496 70.902542 2494.398438 71.086304 19086.134766 83.086037 4460.369629 85.101807 14066.797852 90.070702 2806.65625 90.495178 2699.683594 92.549881 9363.442383 94.573036 4390.100586 97.101631 5420.850098 107.049492 2665.420898 110.060173 8822.945312 114.000809 7383.930664 118.06591 3720.712158 122.060043 32902.730469 122.071213 5646.083984 124.076202 5016.125977 124.086823 30651.662109 125.09024 11756.788086 134.05986 63059.515625 134.085922 6528.650879 134.096252 201098.921875 134.106812 3792.619629 136.039139 413268.34375 136.075287 9163.09668 137.059769 4720.547852 138.045563 3384.748779 138.054642 17808.625 145.065414 3004.468506 146.060043 28789.597656 148.075287 7537.519043 150.054733 61079.429688 154.049744 77299.40625 160.075424 27069.925781 164.05249 3850.32666 164.070923 4994.331543 174.054779 10800.760742 174.091095 4235.911133 178.086029 6425.030762 188.105499 3209.148926 192.047302 10091.53418 194.153305 3423.807373 198.131409 3786.578857 206.154099 8411.466797 257.302948 3647.348633 269.142761 12684.598633 330.278961 11313.148438 332.290741 4178.498535 334.310211 4373.262695 342.278351 578586.0 360.288818 1126972.625 360.382202 8298.077148 368.056824 2992.831299 378.14743 87890.078125 378.197723 7211.473633 378.299164 1236508.75 378.369812 45812.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016346561 PEPMASS=299.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNNC(C)=O INCHI=InChI=1S/C18H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-20-18(2)21/h19H,3-17H2,1-2H3,(H,20,21) INCHIAUX=RLPTVYDNIJMZQI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346561 SCANS=3534 52.078838 10195.818359 53.02018 9629.549805 56.070019 11029.585938 56.924309 9864.308594 57.068111 14940.629883 57.070759 271902.375 57.45293 10278.675781 58.065922 43926.101562 58.07402 70703.015625 58.076401 11938.632812 59.037319 21935.429688 66.085983 12561.170898 71.061096 190147.78125 71.086143 113238.03125 74.803452 26183.074219 74.825104 21776.794922 75.055992 37900.902344 85.101547 64140.816406 89.046463 11581.083008 89.071442 2844355.5 91.054787 15748.676758 103.08712 16053.369141 105.070503 19960.517578 109.052437 73309.289062 110.055634 20147.21875 117.070587 21673.177734 119.085747 55716.082031 120.089012 30377.441406 122.060471 46172.664062 123.068192 208282.21875 124.076347 499566.15625 125.07917 267702.34375 132.09375 18463.072266 147.116577 785540.1875 148.12001 908491.0 150.091446 111666.226562 175.148102 128682.960938 176.151276 225979.078125 180.334747 13146.460938 240.267944 334791.875 242.152847 96360.25 243.156845 367032.9375 254.283997 17001.783203 257.293701 22215.867188 284.195984 47033.519531 299.147461 78572.164062 299.16452 94033.15625 299.181427 139248.359375 299.219299 13131233.0 299.304993 10254617.0 299.361115 43272.90625 299.375458 66964.554688 299.396576 20759.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016346562 PEPMASS=492.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-24-21-25(29-18-28-24)31(19-30-21)26-23(34)22(33)20(17-32)35-26/h18-20,22-23,26,32-34H,2-17H2,1H3,(H,27,28,29)/t20-,22-,23-,26-/m1/s1 INCHIAUX=MOQBMUQURFWVBP-HUBRGWSESA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346562 SCANS=3535 54.703159 13036.938477 54.706039 39746.265625 57.070869 9598.948242 60.843269 8166.645508 64.931419 6470.220215 71.08638 13951.533203 76.079514 6597.651367 85.101852 7624.98584 90.076378 8813.258789 92.554047 23429.046875 94.074562 29118.703125 99.044449 13892.155273 110.03566 7541.776367 117.054619 16707.037109 122.070801 6997.493164 124.087349 23443.152344 128.0457 24608.75 135.022156 8112.324707 135.031326 24506.953125 136.061752 60337.671875 136.714661 7264.142578 137.046036 41565.476562 143.037628 7245.669922 144.175247 13445.194336 148.836014 6834.88623 152.044998 15243.084961 152.056412 864788.6875 153.040329 102443.078125 190.16011 10954.919922 224.128616 11515.869141 269.141571 39705.328125 270.14505 13473.650391 347.324768 10952.613281 359.279694 100983.164062 360.311127 2853447.25 376.177979 33527.738281 376.206055 109718.8125 376.227509 58415.234375 376.306152 14879622.0 376.385681 92901.492188 376.405273 104217.070312 376.434998 39617.332031 376.460938 18858.447266 376.489532 14970.916016 377.291748 7368.592285 448.068634 8133.631836 492.276062 8157.236328 492.352509 778369.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346563 PEPMASS=492.354 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Hexadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-24-21-25(29-18-28-24)31(19-30-21)26-23(34)22(33)20(17-32)35-26/h18-20,22-23,26,32-34H,2-17H2,1H3,(H,27,28,29)/t20-,22-,23-,26-/m1/s1 INCHIAUX=MOQBMUQURFWVBP-HUBRGWSESA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346563 SCANS=3536 57.070751 9872.438477 58.069969 6323.497559 71.086166 22638.359375 71.96167 6269.8125 85.101662 16698.708984 92.54882 17518.832031 92.554787 12733.05957 94.074333 34998.296875 99.044731 7378.330566 110.03508 11688.191406 113.487701 6891.063477 117.054977 20392.099609 128.045471 31776.962891 135.031174 21002.28125 137.045761 39489.171875 152.056503 1071960.75 153.040283 144647.40625 188.076721 8396.769531 359.27948 141575.25 376.14978 21315.767578 376.178436 51706.359375 376.206604 139684.578125 376.22934 101738.671875 376.306274 18791478.0 376.385956 106357.3125 376.405945 117604.546875 376.435577 38275.964844 377.296448 20985.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016346564 PEPMASS=514.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C26H45N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-24-21-25(29-18-28-24)31(19-30-21)26-23(34)22(33)20(17-32)35-26/h18-20,22-23,26,32-34H,2-17H2,1H3,(H,27,28,29)/t20-,22-,23-,26-/m1/s1 INCHIAUX=MOQBMUQURFWVBP-HUBRGWSESA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346564 SCANS=3537 51.131001 2396.714355 57.148121 35642.976562 64.627007 3063.007568 70.448143 3192.966064 92.552841 9543.673828 99.570084 7489.678223 100.804192 2826.122559 106.099159 3269.397461 152.669739 3329.587158 184.229858 3002.38916 224.098373 3083.189209 249.975327 3897.813232 376.303345 3283.060791 380.298096 4446.160645 382.314972 4228.071289 398.180359 13869.578125 398.288269 2091046.75 514.335449 656779.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346565 PEPMASS=334.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-21-16-18-22(24)19-17-21/h16-19,23-24H,2-15,20H2,1H3 INCHIAUX=FDUVMPHJBQERHI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346565 SCANS=3538 57.070759 81975.171875 70.123352 3947.224365 71.082581 5411.312988 71.086243 80101.09375 73.130867 3542.89917 79.050247 4027.260254 83.086304 3669.011475 83.575531 14089.509766 85.101761 55753.027344 92.549187 15074.702148 92.55545 5623.898438 106.065437 13929.423828 107.049637 20359.681641 109.052437 196438.296875 109.137077 3523.431885 110.060226 16087.542969 122.060143 118779.289062 123.060783 6106.673828 123.067902 331672.125 124.075722 1663843.25 124.094429 12090.15332 136.07547 77811.40625 137.07225 6915.58252 137.083344 374855.34375 137.094299 9469.518555 138.091171 174485.4375 150.091309 12173.55957 151.098984 12012.49707 207.162491 18760.585938 208.169052 10141.608398 218.832474 3924.631836 236.201416 8459.486328 249.207977 14025.585938 250.216171 4855.353027 292.263214 8843.855469 304.44281 4663.008301 305.270782 6185.54834 319.286407 60960.960938 334.149994 4765.785645 334.179199 32743.332031 334.226074 48268.164062 334.242889 37900.523438 334.309692 7075148.0 334.376068 43158.578125 334.392853 48937.949219 334.41684 18693.550781 334.44046 8361.797852 334.487457 6861.634766 350.264465 4467.486328 END IONS BEGIN IONS TITLE=CCMSLIB00016346566 PEPMASS=334.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-21-16-18-22(24)19-17-21/h16-19,23-24H,2-15,20H2,1H3 INCHIAUX=FDUVMPHJBQERHI-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:4838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346566 SCANS=3539 67.35347 1990.936401 72.078003 2576.912598 90.001251 2262.813721 92.548393 3398.474365 92.55452 4027.553955 106.209167 2332.08252 110.572922 2038.932251 110.626183 2165.485352 123.068047 10832.874023 124.075798 17775.414062 137.082932 3141.629395 160.947861 2189.093506 334.309723 80775.515625 353.093567 2531.708984 END IONS BEGIN IONS TITLE=CCMSLIB00016346567 PEPMASS=590.36 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C32H51N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-33-25(23-18-20-24(36)21-19-23)28(37)34-26-29(38)35-27(31(39)40)32(2,3)41-30(26)35/h18-21,25-27,30,33,36H,4-17,22H2,1-3H3,(H,34,37)(H,39,40)/t25?,26-,27+,30-/m1/s1 INCHIAUX=CSPGLCZSLWZEJN-ZGNPHWLPSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346567 SCANS=3540 55.116329 7834.224609 57.068069 12734.661133 57.07069 148906.03125 57.564308 7255.242188 60.57011 15461.573242 65.59565 38773.320312 65.598473 12351.170898 70.029533 8102.125488 70.065804 112413.179688 71.082497 13219.057617 71.086182 179750.265625 72.081253 8921.289062 81.138657 9988.648438 83.0858 9428.625977 85.101677 172589.765625 86.006317 50114.917969 92.550827 36713.785156 96.044724 30638.261719 99.043938 14469.438477 100.858673 7781.652832 107.049461 23287.509766 110.060226 26216.119141 114.000931 3672898.25 114.036819 60138.746094 114.054977 28176.501953 115.996323 8653.223633 116.070549 28979.947266 118.064629 10358.733398 122.059967 74013.523438 122.07077 18499.927734 124.086853 118293.65625 126.037163 17280.964844 128.07048 28136.957031 134.035965 23975.414062 134.059738 132119.421875 134.09639 17946.429688 136.038956 13958.607422 136.995834 14743.587891 137.005386 157079.8125 137.070694 75581.773438 139.021225 51270.308594 139.086884 40794.832031 142.050049 16406.806641 146.059326 17299.416016 147.067566 8459.907227 148.075989 20184.144531 153.03627 10500.699219 155.080795 13637.771484 160.042313 247190.21875 162.054504 141897.125 163.02095 45979.136719 165.036118 19526.976562 165.065536 399287.6875 166.032593 17310.529297 166.047836 16590.5625 167.081329 42005.925781 169.042404 19744.521484 174.054825 81631.0 174.090851 8292.469727 175.057266 10771.973633 178.03154 78136.898438 180.047333 431555.09375 181.042389 12344.308594 183.076263 37462.832031 185.0914 24477.501953 187.053055 15004.429688 188.106445 14132.977539 190.032578 10692.53418 190.049347 93625.53125 191.015594 25672.691406 192.04689 24440.408203 193.060532 221022.28125 194.027405 23741.060547 194.043854 13824.678711 197.038162 11514.072266 199.052856 9248.422852 201.064835 13637.265625 206.026764 84393.859375 208.042221 996022.875 209.037781 29241.962891 211.053452 37316.257812 211.070816 504512.71875 215.04808 42891.382812 216.101486 63334.257812 220.096008 13042.152344 220.132858 45943.917969 222.045822 27278.708984 224.17775 9092.708984 227.04747 30105.460938 232.078003 15265.692383 234.021423 213389.515625 237.033661 15428.983398 238.143936 18972.398438 240.267944 29529.197266 242.231979 58592.347656 242.242477 29732.224609 242.283569 7811839.5 242.334747 56780.199219 247.090088 16265.498047 249.105453 15987.883789 252.031189 27597.65625 255.042938 64927.996094 256.299286 127295.789062 257.302551 82411.765625 258.306305 38010.515625 260.074341 14040.647461 269.116119 16791.964844 269.142517 198942.40625 275.083618 125634.648438 277.10025 64401.738281 280.063934 18224.230469 303.077728 61583.980469 304.226105 31530.849609 305.094818 115675.125 321.089874 192046.953125 322.236725 466769.1875 328.30011 24446.013672 330.313324 32794.332031 331.071686 14702.102539 337.282532 9830.619141 344.288666 18633.042969 344.329987 271812.71875 345.334351 121317.648438 346.307739 975686.375 349.084106 298697.375 469.386749 36959.816406 532.703552 9747.871094 590.363953 1165056.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346568 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C26H46N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-24-21-25(29-18-28-24)31(19-30-21)26-23(33)22(32)20(38-26)17-37-39(34,35)36/h18-20,22-23,26,32-33H,2-17H2,1H3,(H,27,28,29)(H2,34,35,36)/t20-,22-,23-,26-/m1/s1 INCHIAUX=RCYAFSLDEWGPFH-HUBRGWSESA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346568 SCANS=3541 51.382481 2362.155762 60.1479 2498.026123 71.982597 10822.038086 72.31279 2817.179688 76.748413 2638.661865 85.018944 5597.185547 86.015472 23734.453125 92.552513 4855.907227 102.082161 2860.208496 126.587082 3130.011963 134.032364 118847.835938 134.040375 1840.991821 134.054169 3979.383301 136.061447 5496.128906 143.023743 9248.504883 144.020187 8181.36377 156.014343 12565.99707 196.061401 6107.339844 197.057907 8605.037109 216.583969 2868.790283 217.026154 4962.40625 224.334412 2816.404785 303.09021 2959.103271 360.311218 335830.625 418.37558 3507.081299 452.200226 3594.938965 572.319763 39837.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016346569 PEPMASS=574.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C32H51N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33-25(24-21-18-17-19-22-24)28(36)34-26-29(37)35-27(31(38)39)32(2,3)40-30(26)35/h17-19,21-22,25-27,30,33H,4-16,20,23H2,1-3H3,(H,34,36)(H,38,39)/t25-,26-,27+,30-/m1/s1 INCHIAUX=KMVJXIIOFAUZPY-KMFVSHEXSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346569 SCANS=3542 57.07056 128485.65625 61.875938 44233.605469 63.814579 79096.742188 63.818211 1252671.5 70.065552 198766.34375 71.049759 49297.636719 71.086182 222320.59375 74.006264 50585.460938 74.336357 45064.289062 74.341377 36674.792969 79.054817 99522.273438 80.632393 40212.214844 82.576462 145509.234375 82.580994 61774.292969 85.1017 211499.0625 86.006264 71619.757812 91.054718 634106.875 92.550858 87476.945312 96.044403 50339.875 97.038239 39953.0625 106.065369 3039694.5 106.072693 110040.117188 106.076157 52824.800781 113.993202 55587.835938 114.001053 1502569.0 114.037331 237458.546875 114.054787 61870.585938 118.065247 770940.0 119.049454 59262.816406 120.080856 942804.8125 121.010597 286088.625 122.059914 54353.132812 124.086594 43938.167969 128.052505 63792.253906 128.070938 108517.132812 130.06459 66463.648438 132.080948 83737.015625 132.883575 47187.324219 137.070984 220737.375 139.086319 55783.566406 141.04834 50680.101562 143.587769 61492.160156 146.059784 539402.0 147.025848 168520.625 150.036484 67029.882812 158.060013 58274.195312 159.113022 60542.003906 160.042404 1358146.0 162.036911 151512.25 164.052582 1631192.875 165.065796 673608.75 165.558151 40959.617188 167.08223 40700.734375 169.696884 44745.058594 173.07103 53940.613281 174.054688 4036916.0 174.066315 42705.851562 175.87413 42289.484375 178.031784 112090.59375 183.077087 54069.445312 187.053009 168986.796875 190.031769 155805.453125 192.047455 3048302.5 192.173798 87561.976562 193.060638 325809.625 193.178131 62625.234375 206.050507 93912.898438 211.070862 507644.90625 215.047836 39131.328125 218.026398 199262.890625 236.0383 78904.6875 240.268051 173918.875 242.283615 6741041.5 259.09024 329521.09375 269.142365 102506.945312 273.238892 53175.324219 287.084229 82079.710938 289.098969 96669.828125 305.093628 272839.8125 330.163757 66986.335938 330.232819 480004.09375 330.314789 81393824.0 330.378571 369042.3125 330.397644 528487.5 331.318451 122652.148438 358.308777 111126.40625 574.180298 149254.59375 574.366272 21683910.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346570 PEPMASS=574.366 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C32H51N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-33-25(24-21-18-17-19-22-24)28(36)34-26-29(37)35-27(31(38)39)32(2,3)40-30(26)35/h17-19,21-22,25-27,30,33H,4-16,20,23H2,1-3H3,(H,34,36)(H,38,39)/t25-,26-,27+,30-/m1/s1 INCHIAUX=KMVJXIIOFAUZPY-KMFVSHEXSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346570 SCANS=3543 57.070492 11882.839844 59.402039 4749.824707 63.818138 76223.054688 68.911842 4113.150391 71.085823 14724.567383 71.816002 3692.124756 79.454681 4265.980469 82.576767 6393.614746 85.101387 14120.051758 85.518646 4172.249023 85.749237 4155.85791 88.556847 4014.447021 90.009956 4496.333984 91.054649 32153.115234 92.550293 6675.90918 93.525131 4581.568848 106.065376 149818.296875 110.297791 3976.584717 113.994423 5314.217773 114.001007 67295.828125 114.036819 12843.995117 118.065178 43631.925781 119.049026 4009.22168 120.080757 50669.375 121.010353 10237.249023 122.070663 4769.179199 128.053024 5715.004395 132.080719 5607.691895 137.070496 10634.486328 139.848495 4323.9375 146.059875 28497.240234 147.025909 4551.748535 160.042419 70009.53125 162.037659 5942.375 164.052567 73517.117188 165.065353 27750.900391 174.039413 9504.286133 174.054703 204934.59375 187.052567 13044.919922 190.029968 7232.141602 191.643677 4015.92041 192.04744 157126.75 193.060272 16553.408203 200.107086 5491.463379 211.071014 29992.199219 218.027954 6946.879883 226.384399 4366.852051 240.267502 10154.740234 242.283569 328418.90625 259.090088 19659.654297 261.105469 4246.252441 267.150299 4713.078125 305.094452 15748.511719 330.23233 25490.263672 330.314758 4246997.5 330.397827 29121.046875 331.317566 5612.987305 333.089661 8010.788574 344.3302 9602.285156 358.308289 8008.216309 479.725159 5285.025879 574.179871 7239.195801 574.366211 1335618.375 574.607788 6763.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016346571 PEPMASS=376.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C21H37N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-21-25-19-18(20(27)26-21)23-17-24-19/h17H,2-16H2,1H3,(H3,22,23,24,25,26,27) INCHIAUX=RSBZFTQYWJMSBP-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346571 SCANS=3544 57.07056 3505.112061 78.34008 2219.807617 81.91906 2180.111816 92.553337 13565.006836 102.147911 2099.270996 136.075653 4482.203125 137.046432 3154.657959 146.402237 2261.317139 151.09938 4072.812744 152.044281 2763.384521 152.056534 65449.320312 152.065933 1392.060913 152.106094 2920.51123 153.040482 10766.459961 191.169235 2303.204346 208.169342 3535.455078 220.16246 2706.192383 221.171875 3971.126465 222.176086 3867.150635 290.238403 2761.942627 291.246124 4099.186523 359.280975 6017.438477 376.306671 505093.4375 376.353455 44493.996094 382.060547 2857.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016346572 PEPMASS=508.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-26-29-23-20(24(35)30-26)28-18-31(23)25-22(34)21(33)19(17-32)36-25/h18-19,21-22,25,32-34H,2-17H2,1H3,(H2,27,29,30,35)/t19-,21-,22-,25-/m1/s1 INCHIAUX=IWAPHNTZACHIQO-PTGPVQHPSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346572 SCANS=3545 52.794621 4206.003906 53.43169 5033.074707 55.15134 4071.703125 56.494228 9307.577148 57.070629 9758.117188 67.085243 4220.250977 71.086128 9653.595703 85.357727 4762.15332 86.983063 5668.171387 92.554817 4579.683105 94.074188 21155.050781 110.036377 5295.904297 124.087151 7857.214844 126.102509 15033.606445 128.045227 16561.775391 135.030731 8746.320312 137.045471 35285.613281 147.116913 12239.856445 152.056442 494718.90625 152.394547 5470.365723 153.040314 59219.328125 154.024399 5958.810059 160.042206 12603.40918 204.17453 54014.804688 216.101669 19257.880859 217.10582 12720.751953 232.205765 86811.070312 262.044708 5577.638672 269.141876 12132.759766 277.226135 6430.247559 282.315765 17084.015625 284.199097 6875.322266 299.341217 51776.605469 327.373413 14643.887695 333.299988 5772.168945 359.279388 73457.320312 376.14975 14571.503906 376.177917 22812.451172 376.206268 83378.929688 376.226654 49786.105469 376.306183 11412700.0 376.385529 73485.085938 376.405731 79571.78125 376.434021 28821.302734 376.516724 9842.81543 377.299927 5935.372559 392.303833 30117.982422 398.302521 9044.513672 399.305878 26843.710938 443.812897 6673.305176 449.396362 6150.323242 508.285767 10418.614258 508.359802 35921.078125 508.449768 192452.390625 508.514862 5074.526367 END IONS BEGIN IONS TITLE=CCMSLIB00016346573 PEPMASS=508.349 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-26-29-23-20(24(35)30-26)28-18-31(23)25-22(34)21(33)19(17-32)36-25/h18-19,21-22,25,32-34H,2-17H2,1H3,(H2,27,29,30,35)/t19-,21-,22-,25-/m1/s1 INCHIAUX=IWAPHNTZACHIQO-PTGPVQHPSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346573 SCANS=3546 53.022339 2927.905762 55.95713 2641.768555 57.070599 4949.584473 64.599823 2848.000977 71.103844 3170.975342 86.139587 3861.789062 92.54924 12559.000977 94.074249 11575.40918 94.07972 3213.392822 98.697678 4850.818359 124.447823 3681.510254 128.045593 7572.563965 135.030853 7392.311035 135.728271 3683.553955 137.045654 18504.087891 149.409927 3598.897461 152.056519 323913.65625 153.040482 38123.761719 161.615265 3559.282227 204.173294 4129.736816 359.28006 39481.59375 376.178192 16685.917969 376.206268 45205.355469 376.227753 29574.652344 376.306335 6594297.0 376.385834 43366.976562 376.405273 48024.753906 376.434937 14885.30957 508.349243 8656.744141 508.44931 37304.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016346574 PEPMASS=530.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C26H45N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-27-26-29-23-20(24(35)30-26)28-18-31(23)25-22(34)21(33)19(17-32)36-25/h18-19,21-22,25,32-34H,2-17H2,1H3,(H2,27,29,30,35)/t19-,21-,22-,25-/m1/s1 INCHIAUX=IWAPHNTZACHIQO-PTGPVQHPSA-N PUBMED=Hexadecanal_Amine_batch4_P4_C2.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346574 SCANS=3547 50.367298 2751.524902 55.594601 2462.700439 58.925259 43282.324219 77.194122 2518.076416 84.343674 2676.029785 90.630997 2665.783691 92.550659 11127.643555 96.539162 3461.853271 99.569771 4020.229004 110.920593 3193.18042 131.59819 2931.055176 131.929276 3012.342529 137.95314 3064.966309 245.829422 3525.02002 253.500885 3003.602783 286.481354 3596.71582 398.2883 1258897.875 420.720673 3114.035156 468.167603 3652.70459 494.08963 3516.530762 530.330261 771921.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346575 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCS)ccc1O INCHI=InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ INCHIAUX=LROOPXGZDSFAPP-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346575 SCANS=3548 58.065891 16640.953125 59.306992 5268.779297 60.038719 25207.996094 61.01149 183103.265625 72.081444 33974.585938 76.076347 50601.375 88.076263 38441.1875 90.026016 21729.658203 90.028778 10652.276367 90.037727 3013160.25 90.049271 22188.095703 91.054848 6166.525879 92.551537 7460.443848 94.102531 6824.234863 102.091827 17813.912109 105.070198 177963.703125 105.075562 3600.70752 114.090843 12320.755859 122.03643 10155.421875 126.297447 5826.716797 131.049103 41333.476562 132.052734 10753.15332 133.056549 19480.316406 133.064728 958870.6875 137.05957 838407.375 139.07518 34829.511719 150.067612 16809.640625 151.075378 55298.507812 163.020615 12549.805664 163.075256 15544.447266 165.091171 158131.890625 180.101791 10557.27832 182.117371 15608.915039 207.126038 6920.289551 222.14859 455623.4375 225.135406 50910.488281 240.107117 111086.03125 240.119415 30963.015625 240.159058 10087247.0 240.199249 66510.398438 240.209534 69361.976562 240.224991 23164.929688 240.255112 7794.237305 240.264664 8272.260742 END IONS BEGIN IONS TITLE=CCMSLIB00016346576 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCS)ccc1O INCHI=InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ INCHIAUX=LROOPXGZDSFAPP-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346576 SCANS=3549 50.54948 22480.076172 51.02425 29093.164062 55.508049 22425.126953 58.065899 99234.445312 60.0387 128859.546875 61.011509 549657.4375 63.079941 27339.306641 65.943512 25755.638672 69.095802 22325.101562 72.081451 195120.453125 76.076332 368091.6875 77.039688 41407.894531 80.136848 26547.181641 88.076286 210669.96875 90.03775 9337046.0 90.256073 27517.861328 92.552467 38052.757812 98.812317 28085.570312 101.760139 25053.669922 102.091728 67544.695312 103.054573 568894.5 105.063087 47251.679688 105.070236 966751.5 105.075508 19050.621094 109.065376 36349.382812 114.091507 77354.640625 116.107307 44372.382812 122.036888 37398.9375 124.052177 39601.890625 131.049164 6604128.0 131.069611 40437.304688 132.052551 268715.4375 133.05542 360477.75 133.064743 5487072.5 135.026398 26199.779297 137.059631 5128408.0 139.0755 172294.1875 150.067841 69714.085938 151.075333 208989.359375 161.05925 178542.78125 162.067062 77922.1875 163.021576 161163.1875 163.075256 1834474.25 164.079407 96603.6875 165.081375 100054.75 165.091461 1010463.1875 178.086639 32036.113281 180.101608 74529.710938 182.117386 74897.859375 195.047363 154517.09375 222.148666 2691687.5 223.079681 53153.035156 225.135284 296056.1875 240.093292 73848.445312 240.107361 485203.59375 240.118027 81021.414062 240.159164 55977352.0 240.198929 434587.46875 240.209473 425372.5625 240.224457 151392.921875 240.252335 47197.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016346577 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCS)ccc1O INCHI=InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ INCHIAUX=LROOPXGZDSFAPP-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346577 SCANS=3550 50.014229 2708.968994 50.01635 4584.022461 50.893799 2525.008545 51.021999 2998.981934 51.024158 8585.171875 54.48119 2146.621582 61.011532 6780.693848 63.02393 5509.744629 69.655922 2563.574219 77.03521 5779.553223 77.039581 22089.298828 78.03788 13115.303711 90.037903 30286.292969 95.049423 6962.717773 102.046867 11032.099609 103.054626 601021.3125 107.049713 4630.668945 131.017105 6596.837402 131.022919 15536.603516 131.028641 50349.136719 131.032898 33075.351562 131.04921 6921864.5 131.065521 46287.402344 131.069595 50574.347656 131.075729 18666.478516 131.080963 8559.338867 131.086594 5257.141113 131.117889 10625.851562 133.064789 10100.069336 137.059647 24916.714844 149.05983 4564.192871 163.022202 6334.056641 163.075256 1878677.875 163.103012 8900.995117 172.076584 5818.36377 222.149963 5595.543945 240.106598 6924.088867 240.158752 109007.09375 240.176041 6002.674805 END IONS BEGIN IONS TITLE=CCMSLIB00016346578 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCS)ccc1O INCHI=InChI=1S/C12H17NO2S/c1-15-12-9-10(4-5-11(12)14)3-2-6-13-7-8-16/h2-5,9,13-14,16H,6-8H2,1H3/b3-2+ INCHIAUX=LROOPXGZDSFAPP-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346578 SCANS=3551 58.065941 133215.875 60.03875 242474.796875 61.008308 77395.929688 61.01149 1936775.75 61.013859 33563.039062 61.01469 51884.179688 72.08149 500003.625 76.076378 431594.65625 88.076263 471596.71875 90.026077 214062.921875 90.028473 123523.21875 90.037758 30632600.0 90.049271 222153.71875 92.553062 164261.0625 100.112312 62119.421875 102.09211 58687.472656 103.054916 78881.625 105.070229 1680680.875 105.075768 48679.988281 107.049507 67120.742188 109.064873 61873.125 116.106934 71882.796875 124.052933 57222.527344 128.552399 54687.953125 131.049026 205962.0625 133.064789 8780975.0 137.059601 8310797.0 139.000656 60343.046875 139.075348 271434.09375 150.067612 177300.859375 151.075241 521364.0 163.020386 114972.359375 163.075027 76732.429688 165.091049 1737805.5 165.103088 40184.097656 182.117233 163244.796875 195.047928 97678.046875 207.12587 113991.726562 222.148636 4936923.5 225.135544 414737.34375 238.376068 69147.09375 240.065506 92520.828125 240.107254 1014404.4375 240.116959 185283.21875 240.159149 99664944.0 240.199265 688666.1875 240.209793 732314.9375 240.224884 216682.78125 240.265991 92768.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016346579 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CS)C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO4S/c1-18-12-7-9(4-5-11(12)15)3-2-6-14-10(8-19)13(16)17/h2-5,7,10,14-15,19H,6,8H2,1H3,(H,16,17)/b3-2+ INCHIAUX=YOSSEMDKIWJRCA-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346579 SCANS=3552 57.912628 2072.704346 58.065849 2009.047485 64.446426 1783.324097 75.02681 3711.346191 76.076157 8934.332031 76.834648 2313.761719 88.021927 7825.658203 92.548431 4035.15918 92.554451 4424.13916 101.886688 1955.261353 102.072472 55976.460938 103.054527 63465.996094 109.076019 2669.473389 114.447151 2447.772705 120.082191 4843.608887 124.699242 2370.644043 131.049103 634022.0625 133.065231 2165.345703 134.027069 15985.595703 137.059799 17114.373047 139.952118 1877.942261 163.075134 185497.9375 176.064255 4122.23291 188.087311 3157.702393 191.087631 5405.787109 233.122391 5536.752441 248.145157 16886.691406 284.138885 4180.480957 284.167084 13440.177734 284.330841 25177.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016346580 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CS)C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO4S/c1-18-12-7-9(4-5-11(12)15)3-2-6-14-10(8-19)13(16)17/h2-5,7,10,14-15,19H,6,8H2,1H3,(H,16,17)/b3-2+ INCHIAUX=YOSSEMDKIWJRCA-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346580 SCANS=3553 50.55545 2043.824341 50.75058 2155.164795 51.023781 2922.614502 53.399349 2461.836914 57.303829 2243.728516 66.737213 2178.995605 68.234573 2668.656738 75.026779 4045.928955 75.83519 2149.900146 76.55233 2195.865967 77.039398 4005.585205 87.15773 2896.67041 91.054787 2759.35376 92.548576 9945.008789 92.555023 7332.042969 94.041344 5468.097656 102.037277 10457.959961 103.054359 21366.214844 105.000328 3997.74292 107.0495 3375.371338 114.091614 3045.615967 122.036377 12391.959961 131.016266 17334.111328 131.049164 218818.71875 131.056366 4481.209473 131.059219 7235.125977 131.117966 2612.521729 134.027115 4860.328125 137.037491 17743.085938 137.059677 2960696.75 137.076691 20334.345703 137.08139 16457.855469 137.101257 4128.230469 146.091782 2472.183594 148.042557 309322.46875 160.040878 2475.36084 161.059494 60307.152344 162.064224 5030.131836 163.022034 11850.963867 163.047058 15569.291992 163.064178 33824.34375 163.075226 2140978.75 178.086655 12046.180664 195.029236 5171.210938 195.047974 13073.984375 232.636047 2688.532227 264.776672 2647.432373 267.070251 3619.12793 284.029663 4939.584961 284.096466 278577.125 284.332672 11178.583008 END IONS BEGIN IONS TITLE=CCMSLIB00016346581 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCN)ccc1O INCHI=InChI=1S/C13H20N2O2/c1-17-13-10-11(5-6-12(13)16)4-2-8-15-9-3-7-14/h2,4-6,10,15-16H,3,7-9,14H2,1H3/b4-2+ INCHIAUX=GXBZIRVAWSVXOK-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346581 SCANS=3554 51.024052 18052.363281 58.06292 16104.510742 58.06596 302118.28125 72.301102 11048.650391 75.092369 1813460.75 77.039627 60179.507812 79.937172 11624.506836 82.194077 12384.018555 95.049767 16810.517578 103.054543 824518.75 107.049309 13276.800781 112.92691 12577.958984 118.935799 13942.407227 131.017105 25887.505859 131.022766 41090.144531 131.028595 116867.742188 131.032715 76939.578125 131.049133 18210002.0 131.065414 128404.351562 131.069489 140460.53125 131.075302 48139.800781 131.087006 24841.195312 149.059738 51681.292969 163.07515 8425833.0 163.103577 62444.992188 190.811401 14303.672852 237.160507 16568.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016346582 PEPMASS=365.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC/C=C/c1ccc(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C18H28N4O4/c1-19-18(20-2)22-11-5-7-14(17(24)25)21-10-4-6-13-8-9-15(23)16(12-13)26-3/h4,6,8-9,12,14,21,23H,5,7,10-11H2,1-3H3,(H,24,25)(H2,19,20,22)/b6-4+/t14-/m0/s1 INCHIAUX=SFRFRAKJXQIPIZ-YVZNUBBCSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346582 SCANS=3555 51.024029 2816.877686 52.63932 2240.469482 54.464218 2319.389648 71.454987 2677.473389 75.027046 14249.501953 77.039421 4442.915527 83.078194 29790.806641 85.093819 29068.585938 91.055542 2815.459717 92.053291 8833.197266 92.551987 3821.180664 95.077759 5520.186523 103.054573 78366.140625 107.606949 3089.325928 108.073158 17517.900391 110.088928 4924.064453 112.104424 23717.183594 113.93647 2971.891113 116.044739 2725.291992 131.022766 5717.879883 131.0289 13672.664062 131.033066 14323.592773 131.049164 2226173.25 131.065674 9679.880859 131.06958 16378.731445 131.075455 6046.832031 132.052429 54738.152344 163.046661 12634.165039 163.075211 2274743.5 163.128571 2946.26416 164.078751 66104.609375 181.988525 2681.899658 213.291382 3028.144531 217.879517 4105.204102 254.120789 6695.770508 350.065613 3126.328857 365.374237 8873.922852 371.136078 3031.547607 END IONS BEGIN IONS TITLE=CCMSLIB00016346583 PEPMASS=365.218 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC/C=C/c1ccc(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C18H28N4O4/c1-19-18(20-2)22-11-5-7-14(17(24)25)21-10-4-6-13-8-9-15(23)16(12-13)26-3/h4,6,8-9,12,14,21,23H,5,7,10-11H2,1-3H3,(H,24,25)(H2,19,20,22)/b6-4+/t14-/m0/s1 INCHIAUX=SFRFRAKJXQIPIZ-YVZNUBBCSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346583 SCANS=3556 50.78685 6036.62207 70.032951 2949.534424 70.065857 35946.796875 71.061142 14657.643555 72.081383 8349.12793 77.039207 6532.60498 80.043343 3569.352051 84.081413 5973.964355 87.07962 5490.072266 88.087517 210378.875 88.092163 2634.440186 92.549179 4943.367188 92.554337 5558.787109 103.05452 92519.007812 113.071358 3814.367432 114.102631 10929.350586 115.086693 13471.618164 115.110703 29458.160156 116.070847 156402.03125 131.049179 2495649.0 131.065536 13877.452148 131.069534 19171.125 133.097122 9911.585938 142.133881 4515.125 146.538147 3396.220459 147.099899 4923.968262 158.092484 72770.140625 158.128693 242226.609375 159.16011 27684.867188 163.075195 1058926.375 171.160568 10347.350586 185.139862 12578.728516 186.123611 28577.605469 202.142563 81230.34375 203.110443 16139.542969 203.150146 2362421.5 215.149902 4225.067383 255.890991 4105.10791 321.229034 4946.203125 365.217957 995609.1875 365.31308 5556.077637 END IONS BEGIN IONS TITLE=CCMSLIB00016346584 PEPMASS=365.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C/C=C/c1ccc(O)c(OC)c1 INCHI=InChI=1S/C18H28N4O4/c1-20-18(21-10-4-7-14(19)17(24)25)22(2)11-5-6-13-8-9-15(23)16(12-13)26-3/h5-6,8-9,12,14,23H,4,7,10-11,19H2,1-3H3,(H,20,21)(H,24,25)/b6-5+/t14-/m0/s1 INCHIAUX=WSCQYPAXFNKWFF-GJBLVYBDSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346584 SCANS=3557 51.024029 2816.877686 52.63932 2240.469482 54.464218 2319.389648 71.454987 2677.473389 75.027046 14249.501953 77.039421 4442.915527 83.078194 29790.806641 85.093819 29068.585938 91.055542 2815.459717 92.053291 8833.197266 92.551987 3821.180664 95.077759 5520.186523 103.054573 78366.140625 107.606949 3089.325928 108.073158 17517.900391 110.088928 4924.064453 112.104424 23717.183594 113.93647 2971.891113 116.044739 2725.291992 131.022766 5717.879883 131.0289 13672.664062 131.033066 14323.592773 131.049164 2226173.25 131.065674 9679.880859 131.06958 16378.731445 131.075455 6046.832031 132.052429 54738.152344 163.046661 12634.165039 163.075211 2274743.5 163.128571 2946.26416 164.078751 66104.609375 181.988525 2681.899658 213.291382 3028.144531 217.879517 4105.204102 254.120789 6695.770508 350.065613 3126.328857 365.374237 8873.922852 371.136078 3031.547607 END IONS BEGIN IONS TITLE=CCMSLIB00016346585 PEPMASS=365.218 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C/C=C/c1ccc(O)c(OC)c1 INCHI=InChI=1S/C18H28N4O4/c1-20-18(21-10-4-7-14(19)17(24)25)22(2)11-5-6-13-8-9-15(23)16(12-13)26-3/h5-6,8-9,12,14,23H,4,7,10-11,19H2,1-3H3,(H,20,21)(H,24,25)/b6-5+/t14-/m0/s1 INCHIAUX=WSCQYPAXFNKWFF-GJBLVYBDSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346585 SCANS=3558 50.78685 6036.62207 70.032951 2949.534424 70.065857 35946.796875 71.061142 14657.643555 72.081383 8349.12793 77.039207 6532.60498 80.043343 3569.352051 84.081413 5973.964355 87.07962 5490.072266 88.087517 210378.875 88.092163 2634.440186 92.549179 4943.367188 92.554337 5558.787109 103.05452 92519.007812 113.071358 3814.367432 114.102631 10929.350586 115.086693 13471.618164 115.110703 29458.160156 116.070847 156402.03125 131.049179 2495649.0 131.065536 13877.452148 131.069534 19171.125 133.097122 9911.585938 142.133881 4515.125 146.538147 3396.220459 147.099899 4923.968262 158.092484 72770.140625 158.128693 242226.609375 159.16011 27684.867188 163.075195 1058926.375 171.160568 10347.350586 185.139862 12578.728516 186.123611 28577.605469 202.142563 81230.34375 203.110443 16139.542969 203.150146 2362421.5 215.149902 4225.067383 255.890991 4105.10791 321.229034 4946.203125 365.217957 995609.1875 365.31308 5556.077637 END IONS BEGIN IONS TITLE=CCMSLIB00016346586 PEPMASS=413.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-19-12(17(23)24)5-7-16(22)20-13(10-28)18(25)26/h2-4,6,9,12-13,19,21,28H,5,7-8,10H2,1H3,(H,20,22)(H,23,24)(H,25,26)/b3-2+/t12-,13-/m0/s1 INCHIAUX=QQLKJYHMLYDXDH-IVPXFZNXSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346586 SCANS=3559 64.913719 2202.251465 65.028969 1969.911011 68.050056 7681.840332 84.045013 38789.277344 88.022057 65254.863281 90.977089 5936.412109 92.552116 9876.591797 96.045258 4653.391602 98.060371 12245.532227 102.673866 3650.102783 103.054779 2700.83374 105.000633 4006.765625 114.055222 135305.8125 122.01841 5604.333496 122.027138 106233.90625 122.03463 1698.912476 130.049927 39906.367188 131.049133 86179.78125 134.026978 281407.6875 138.102371 3931.737305 142.031921 5144.056152 142.038498 5319.228516 142.049805 172634.921875 145.282715 2447.181396 158.96312 4954.324219 160.060608 3959.270752 163.064331 2139.099121 163.075134 101260.398438 170.026367 5337.508789 172.042694 7688.42627 181.086075 3235.00415 188.037567 8602.459961 199.053497 9336.835938 201.06839 15429.020508 217.064087 26953.191406 226.947479 2487.32251 233.059326 7209.820801 234.042969 21742.861328 245.058792 58153.21875 246.040665 2880.31543 263.069244 315685.9375 292.117737 19783.400391 413.324432 6073.147949 END IONS BEGIN IONS TITLE=CCMSLIB00016346587 PEPMASS=413.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-19-12(17(23)24)5-7-16(22)20-13(10-28)18(25)26/h2-4,6,9,12-13,19,21,28H,5,7-8,10H2,1H3,(H,20,22)(H,23,24)(H,25,26)/b3-2+/t12-,13-/m0/s1 INCHIAUX=QQLKJYHMLYDXDH-IVPXFZNXSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346587 SCANS=3560 51.023949 4512.037109 71.2659 3702.119141 72.08149 9161.428711 76.022186 9269.859375 77.031578 2403.548584 77.039162 3488.655518 84.044968 55752.625 86.990334 4780.564453 89.107803 26556.103516 90.977043 4475.061035 92.292473 2755.90625 101.107407 4019.467285 103.054558 94443.898438 105.000648 9060.083008 122.027092 423604.09375 125.644211 2713.158691 130.04982 176518.546875 131.02269 5597.951172 131.028687 10814.837891 131.032715 8241.598633 131.049088 1757123.875 131.065369 11363.929688 131.069443 14359.027344 131.075287 4338.925781 137.059555 3639.933838 142.031982 26936.933594 148.060684 4703.561523 158.963898 6320.57666 163.075089 808908.875 163.103317 5545.859863 166.675751 3334.057373 170.026398 3430.773193 174.050018 10812.40625 188.037323 88489.570312 205.063995 12850.931641 233.059082 10546.578125 234.042633 109432.257812 251.069183 786283.3125 251.174393 10569.947266 329.838257 3261.23291 330.04895 3267.743896 408.175781 3344.181641 413.322327 8779.608398 433.683838 3266.760498 END IONS BEGIN IONS TITLE=CCMSLIB00016346588 PEPMASS=413.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-19-12(17(23)24)5-7-16(22)20-13(10-28)18(25)26/h2-4,6,9,12-13,19,21,28H,5,7-8,10H2,1H3,(H,20,22)(H,23,24)(H,25,26)/b3-2+/t12-,13-/m0/s1 INCHIAUX=QQLKJYHMLYDXDH-IVPXFZNXSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346588 SCANS=3561 55.800282 2247.286621 59.941799 2019.163574 68.050339 6329.214355 70.564003 2162.294434 72.081413 10752.858398 72.628052 2326.206055 76.022118 5459.813477 77.484489 2303.861816 84.045013 38550.753906 88.022133 63296.210938 89.107887 41259.640625 90.976921 5117.992676 91.054733 2596.079102 92.55085 23957.240234 96.044762 5704.916992 98.060463 16294.701172 103.05442 10038.866211 105.000648 4993.894043 114.055206 112770.78125 114.062042 1921.823853 122.027153 113175.21875 122.03437 1661.720215 130.049927 47696.699219 131.049118 266162.8125 131.059387 6040.463379 134.026978 276762.125 142.033112 4752.044922 142.049881 154463.5 142.058594 1935.257812 160.060715 3046.583008 163.07515 343358.1875 167.945175 2807.654053 172.041977 12693.149414 188.037491 11998.563477 190.052704 3939.691162 199.054077 8785.616211 201.069199 18449.646484 217.064255 27021.417969 221.000366 2551.727295 226.950058 3761.344727 234.042496 22485.511719 245.058853 47398.90625 251.069305 7716.431152 251.17511 42028.191406 263.069305 314007.375 284.273468 3541.329102 292.116394 6373.452637 302.186951 3610.26416 350.109222 3636.937256 374.035645 4824.496094 395.615326 3019.476318 413.137756 19696.587891 413.324249 6239.498535 END IONS BEGIN IONS TITLE=CCMSLIB00016346589 PEPMASS=435.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-19-12(17(23)24)5-7-16(22)20-13(10-28)18(25)26/h2-4,6,9,12-13,19,21,28H,5,7-8,10H2,1H3,(H,20,22)(H,23,24)(H,25,26)/b3-2+/t12-,13-/m0/s1 INCHIAUX=QQLKJYHMLYDXDH-IVPXFZNXSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346589 SCANS=3562 72.458412 2843.58667 75.02005 2444.653564 75.804321 2452.69751 90.977188 22776.601562 92.549728 15485.896484 92.556 5427.282227 102.037819 4374.929688 104.992577 19242.285156 108.042267 25694.679688 109.296417 2492.949951 114.055367 4418.036133 126.101852 3126.105713 131.049072 82576.851562 137.059464 6301.26123 142.050308 4969.458984 144.008942 11516.873047 148.033417 3504.440674 151.047562 4662.069824 151.075714 5318.949707 152.03183 22598.607422 156.007629 12593.222656 158.963699 12888.123047 163.075256 42833.9375 164.031998 14402.943359 164.043533 2580.90332 172.979645 32500.324219 173.057114 20481.373047 174.050125 7834.887695 177.06395 6251.578613 181.086655 4287.822266 184.001877 14041.359375 184.016205 3517.846436 185.044495 2684.773438 185.057159 151965.671875 192.00824 4522.279297 203.067719 10846.148438 210.019257 75634.5 221.053665 23534.605469 223.051453 4570.005371 224.03569 3166.418945 226.950211 7374.800293 235.514969 3038.245605 240.967026 25181.019531 241.061188 31999.130859 255.040619 52161.847656 267.039307 3011.218018 270.311737 3204.931885 273.050934 31116.140625 285.051086 96423.289062 292.117859 2930.345215 314.099335 259838.5625 417.109253 9191.407227 435.119141 167439.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016346590 PEPMASS=435.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H24N2O7S/c1-27-15-9-11(4-6-14(15)21)3-2-8-19-12(17(23)24)5-7-16(22)20-13(10-28)18(25)26/h2-4,6,9,12-13,19,21,28H,5,7-8,10H2,1H3,(H,20,22)(H,23,24)(H,25,26)/b3-2+/t12-,13-/m0/s1 INCHIAUX=QQLKJYHMLYDXDH-IVPXFZNXSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346590 SCANS=3563 58.817032 2190.165771 68.262123 3045.870361 77.039383 3432.537598 77.687302 2584.408691 83.561707 2678.747314 83.994873 2692.230713 90.97699 5249.64209 92.550812 12161.851562 93.881058 2801.517822 98.489273 2503.766113 103.054451 37797.839844 131.049118 631156.1875 132.053101 4109.180176 144.008881 130641.171875 144.020294 5485.973145 152.031693 291967.5625 161.493423 2708.208008 163.064392 2904.714355 163.075134 246299.71875 164.07901 3081.822998 168.008926 5981.490723 170.024948 3265.331787 170.042297 14385.213867 172.979568 7853.672852 173.057632 4753.580078 174.050018 518848.8125 175.054245 4437.17041 185.044449 3140.286865 185.057159 189135.546875 193.05867 3833.401855 202.454346 3321.764404 221.053909 8689.119141 228.030457 3914.421143 231.101944 5744.473145 237.030121 5095.647461 240.967133 9692.383789 242.037399 11802.920898 255.040665 103601.835938 256.024567 13090.535156 273.051117 740569.875 273.112122 3986.649658 282.433502 3265.99585 310.024902 31915.076172 314.09967 22595.919922 351.137604 3420.276367 356.948151 3343.800781 368.2099 2920.172119 397.122498 9014.62793 435.118347 27159.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016346591 PEPMASS=342.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C16H23NO7/c1-24-14-7-10(4-5-12(14)20)3-2-6-17-11(8-18)15(22)16(23)13(21)9-19/h2-5,7-8,11,13,15-17,19-23H,6,9H2,1H3/b3-2+/t11-,13+,15+,16+/m0/s1 INCHIAUX=AWLHDZMHUSLYAR-GXOGIXLBSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346591 SCANS=3564 50.50695 2254.562988 51.023899 2491.226562 54.830391 2163.428711 60.045231 9175.776367 71.98278 224728.234375 72.045197 14827.932617 74.857071 2459.2229 77.0392 5322.377441 77.416023 2828.367188 84.044968 5826.788574 85.019073 179147.640625 85.029083 5858.816895 86.015404 524936.0625 87.018402 2759.842529 87.949638 2812.042236 89.885857 2698.875732 90.977158 112231.273438 92.549454 6045.09082 92.554657 3086.27417 95.049454 5395.28125 96.044769 2744.219971 98.060417 4753.654785 99.0728 2588.837402 102.037697 2862.808105 102.046303 3372.206055 103.054573 157984.671875 113.152786 2649.112549 126.055023 8072.550293 127.038696 7239.108887 131.017136 4061.063721 131.028809 18880.425781 131.032883 17483.589844 131.049133 2607632.25 131.065506 13365.336914 131.069534 17540.25 131.075394 6709.122559 133.704926 3004.457275 136.076447 4529.577637 144.06546 34649.417969 154.002151 5356.453613 162.061783 5958.759277 162.075882 339360.125 163.075165 1177812.75 180.086304 95348.882812 201.57756 2908.328857 202.995209 8217.378906 216.031387 3247.850098 217.027084 7322.740723 301.075073 5117.13916 338.565979 3361.753418 338.923065 3330.850586 342.074554 5764.908691 351.591766 3789.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016346592 PEPMASS=298.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCS)C(=O)O)ccc1O INCHI=InChI=1S/C14H19NO4S/c1-19-13-9-10(4-5-12(13)16)3-2-7-15-11(6-8-20)14(17)18/h2-5,9,11,15-16,20H,6-8H2,1H3,(H,17,18)/b3-2+/t11-/m0/s1 INCHIAUX=GBPKEZIQRXIWNJ-VUDBWIFFSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346592 SCANS=3565 50.01622 9407.345703 51.022148 7067.803223 51.024151 25720.595703 61.968239 8552.157227 62.898739 8268.538086 63.023788 15199.974609 77.03878 54051.605469 90.037842 21050.6875 92.553078 38342.871094 95.04924 43887.816406 102.04673 27202.236328 103.054611 2103765.5 105.0448 12404.03125 131.001266 12624.449219 131.011246 23709.830078 131.02269 60891.261719 131.028641 149702.71875 131.032776 90660.101562 131.049194 20820064.0 131.065475 142754.109375 131.06958 164074.109375 131.075638 43370.878906 131.081482 31980.744141 131.092636 21730.3125 131.733353 10043.756836 135.079697 13645.399414 136.042465 27670.878906 137.059647 68778.96875 149.060669 10955.552734 161.058899 11501.589844 163.039139 14883.640625 163.075241 7071199.0 163.103745 40334.863281 244.979065 10150.921875 246.568253 10228.863281 255.952332 9626.103516 298.094635 10882.421875 298.347778 47401.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016346593 PEPMASS=288.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN(C)CCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C16H21N3O2/c1-19(9-7-14-11-17-12-18-14)8-3-4-13-5-6-15(20)16(10-13)21-2/h3-6,10-12,20H,7-9H2,1-2H3,(H,17,18)/b4-3+ INCHIAUX=GMLJNJGRPZOGGK-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346593 SCANS=3566 51.023991 130669.710938 56.14959 71335.273438 69.091789 81327.03125 76.681976 86125.023438 77.039589 285062.5 92.549393 218385.5625 95.049873 79064.117188 97.076424 474019.5 102.046417 157928.15625 103.05452 5294194.0 109.076286 11393882.0 110.948174 73330.984375 121.455994 86467.132812 126.061974 101832.578125 126.072639 109554.078125 126.083344 591818.75 126.087227 471974.09375 126.102638 76731208.0 126.118019 390908.03125 126.121971 467996.53125 131.022964 286486.0625 131.028625 911222.625 131.032883 558881.6875 131.049118 110122472.0 131.065475 608294.9375 131.069641 724250.625 131.075272 259695.703125 131.081146 150334.65625 135.081833 77733.351562 138.102463 852843.8125 163.047318 227522.921875 163.075134 47984808.0 166.501892 89819.664062 192.208099 126324.609375 214.137451 82935.84375 222.676544 79752.179688 288.170197 439888.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016346594 PEPMASS=288.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN(C)CCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C16H21N3O2/c1-19(9-7-14-11-17-12-18-14)8-3-4-13-5-6-15(20)16(10-13)21-2/h3-6,10-12,20H,7-9H2,1-2H3,(H,17,18)/b4-3+ INCHIAUX=GMLJNJGRPZOGGK-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346594 SCANS=3567 50.016289 88930.492188 51.024071 160939.265625 60.537701 58129.933594 60.660351 55584.742188 63.02396 56013.308594 77.039742 214520.640625 92.551804 233041.96875 97.076447 374111.71875 102.046303 127262.023438 103.05452 3566373.25 109.076279 7764917.5 126.078049 97680.007812 126.083237 320202.75 126.102623 50728480.0 126.117378 271032.59375 126.121948 354690.03125 126.138817 89709.117188 131.017303 100875.9375 131.022812 138743.65625 131.028656 520309.21875 131.032654 330851.5625 131.049103 72037152.0 131.065308 520939.625 131.069351 522806.1875 131.075272 186654.703125 131.087326 101690.6875 138.102493 532844.125 163.075119 31599250.0 163.102814 195260.90625 192.100693 86890.992188 273.525116 94323.632812 288.171692 349213.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016346595 PEPMASS=288.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN(C)CCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C16H21N3O2/c1-19(9-7-14-11-17-12-18-14)8-3-4-13-5-6-15(20)16(10-13)21-2/h3-6,10-12,20H,7-9H2,1-2H3,(H,17,18)/b4-3+ INCHIAUX=GMLJNJGRPZOGGK-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346595 SCANS=3568 51.023991 54198.125 53.72646 31612.134766 67.042717 39671.703125 68.050163 50403.292969 77.039597 137329.796875 78.426323 44117.421875 92.48011 38416.472656 92.552094 84416.859375 97.076424 159364.78125 101.197906 39484.546875 102.045929 43033.5 103.04892 32941.953125 103.054527 2229255.5 109.076302 4274783.5 126.083443 185216.0 126.102654 31808924.0 126.117531 205197.890625 126.121933 235485.9375 131.022797 91538.460938 131.028656 298612.0625 131.032654 174971.53125 131.049133 44638812.0 131.065338 312093.59375 131.069534 365417.46875 131.080978 83946.664062 132.088776 46442.191406 138.102341 298886.71875 161.914581 43501.800781 163.07515 21195648.0 163.102936 125769.898438 167.821854 41367.886719 192.100815 72404.117188 234.086517 39686.929688 288.170593 271625.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346596 PEPMASS=332.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](Cc2cncn2C)C(=O)O)ccc1O INCHI=InChI=1S/C17H21N3O4/c1-20-11-18-10-13(20)9-14(17(22)23)19-7-3-4-12-5-6-15(21)16(8-12)24-2/h3-6,8,10-11,14,19,21H,7,9H2,1-2H3,(H,22,23)/b4-3+/t14-/m0/s1 INCHIAUX=IQLKNVHFXZOGIN-XGACYXMMSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346596 SCANS=3569 56.05022 46381.589844 58.38689 38205.949219 72.85672 48830.136719 78.669273 48089.832031 80.166588 42610.183594 81.045357 90339.09375 82.053146 68180.546875 83.06102 180860.578125 92.548264 81570.054688 92.554268 125048.0625 95.06089 174072.5625 96.068657 8114784.5 97.0765 1644946.25 97.086113 50582.125 97.424522 48935.546875 103.054916 72318.796875 109.076332 8880829.0 110.071579 3995461.0 110.079323 122981.640625 110.082787 73678.421875 123.055023 58630.234375 124.087044 19508006.0 125.071083 404221.53125 125.094849 14078653.0 126.102798 553871.75 131.04895 1009219.1875 138.102493 294172.90625 141.065948 222313.265625 149.059769 68617.070312 152.082062 115554.734375 153.06575 2670734.25 163.075668 252408.625 170.092255 7483888.5 202.086411 79288.976562 271.143127 128954.398438 288.170258 3258423.25 314.149292 237003.125 332.159973 26447232.0 332.240967 194623.21875 339.938507 58923.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016346597 PEPMASS=354.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](Cc2cncn2C)C(=O)O)ccc1O INCHI=InChI=1S/C17H21N3O4/c1-20-11-18-10-13(20)9-14(17(22)23)19-7-3-4-12-5-6-15(21)16(8-12)24-2/h3-6,8,10-11,14,19,21H,7,9H2,1-2H3,(H,22,23)/b4-3+/t14-/m0/s1 INCHIAUX=IQLKNVHFXZOGIN-XGACYXMMSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346597 SCANS=3570 50.336571 2142.797607 80.214813 2870.097656 92.549561 11864.302734 92.555588 6190.262695 96.005943 7729.362793 97.076447 12783.719727 103.054451 50171.890625 108.5783 2976.939453 119.05806 43460.992188 130.086517 3496.23999 131.049164 981219.375 131.057358 38887.957031 131.065903 4247.305176 131.069473 4936.069824 148.672318 3017.578369 154.039001 3338.174316 163.075165 353166.78125 174.06369 12627.506836 175.032303 5413.618164 175.047653 132541.0 181.288925 2888.685303 185.057159 996447.0625 185.091156 7106.819824 192.074142 1953776.125 192.110703 13422.136719 203.067749 7922.137695 226.083984 6732.158203 258.071655 3396.302002 320.261719 2848.019775 354.141998 96450.117188 354.174866 2380.34375 354.411377 7280.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016346598 PEPMASS=254.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCSC)ccc1O INCHI=InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ INCHIAUX=IJBLCRPRLLTELL-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346598 SCANS=3571 51.023972 7105.560059 63.024319 5699.652344 69.694572 3852.798584 74.195641 3309.477295 75.022774 5538.231445 75.027 158149.734375 77.039619 14464.332031 88.028137 3850.06543 92.053307 48918.054688 92.551498 8545.819336 95.049843 6934.990723 102.037407 4831.530273 102.046608 7900.65625 103.054573 393394.5625 104.053093 39332.09375 107.607338 4418.146973 114.037537 10827.025391 131.006317 5746.294434 131.022736 12828.945312 131.028717 34151.0625 131.032883 26544.630859 131.049149 4951063.5 131.065582 29001.925781 131.069595 40829.96875 131.087326 7923.652344 137.059387 18964.832031 163.07515 1715096.25 169.031479 10527.707031 177.054825 12100.704102 197.026932 10201.871094 225.057678 77070.75 225.078857 8515.048828 239.078247 7503.58252 254.082413 68399.523438 254.173477 27448.244141 254.222198 5558.249023 END IONS BEGIN IONS TITLE=CCMSLIB00016346599 PEPMASS=254.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCSC)ccc1O INCHI=InChI=1S/C13H19NO2S/c1-16-13-10-11(5-6-12(13)15)4-3-7-14-8-9-17-2/h3-6,10,14-15H,7-9H2,1-2H3/b4-3+ INCHIAUX=IJBLCRPRLLTELL-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346599 SCANS=3572 50.016171 29136.240234 51.024239 80412.328125 55.815708 11627.783203 61.011551 18411.279297 62.01609 13167.220703 63.021061 12384.480469 63.024021 49156.359375 68.455887 13996.459961 75.027023 1878828.75 75.030243 38847.625 77.038818 162041.6875 91.054901 24100.625 92.047531 22422.673828 92.053368 645587.6875 92.057709 14161.916016 92.551567 134443.640625 95.049599 55133.070312 102.046913 68575.125 103.040428 23907.191406 103.054604 4656743.5 104.053146 248030.328125 105.044983 23339.171875 107.049522 38439.011719 114.127724 40308.109375 125.249878 17809.685547 130.328018 19685.271484 131.01059 85014.96875 131.022964 122136.976562 131.028702 410027.59375 131.033127 285752.625 131.049179 53940572.0 131.065598 273607.46875 131.069687 340774.5625 131.075806 139145.0 131.081589 62510.28125 131.09343 58778.65625 131.775986 22938.314453 137.059204 40530.738281 149.05983 25516.695312 163.022446 28861.6875 163.047012 141878.25 163.075226 18256772.0 163.135437 23293.990234 254.121216 20270.259766 254.172882 91390.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346600 PEPMASS=293.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCNC(C)=O)ccc1O INCHI=InChI=1S/C16H24N2O3/c1-13(19)18-11-4-3-9-17-10-5-6-14-7-8-15(20)16(12-14)21-2/h5-8,12,17,20H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+ INCHIAUX=MEWBGAMWLDHGDS-AATRIKPKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346600 SCANS=3573 51.004181 9223.232422 51.023998 16108.022461 72.045029 38507.105469 72.072418 10126.74707 72.08152 111729.242188 77.039238 27694.333984 92.549873 35222.8125 98.651711 12903.488281 103.05455 416395.6875 103.061287 21921.414062 110.079742 11977.646484 114.091591 1770149.625 115.055229 10626.783203 115.328392 10586.980469 131.011185 14593.095703 131.028778 64961.25 131.032837 46903.25 131.049179 8730291.0 131.065582 50655.023438 131.069656 70362.375 131.091995 19672.177734 131.117874 5750296.0 131.138 38133.898438 151.416489 12778.549805 163.075195 4279574.5 293.193848 23427.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016346601 PEPMASS=293.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCNC(C)=O)ccc1O INCHI=InChI=1S/C16H24N2O3/c1-13(19)18-11-4-3-9-17-10-5-6-14-7-8-15(20)16(12-14)21-2/h5-8,12,17,20H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+ INCHIAUX=MEWBGAMWLDHGDS-AATRIKPKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346601 SCANS=3574 51.02401 499452.25 60.257259 204032.953125 69.483749 211789.125 72.044807 1337164.375 72.081528 3586599.5 77.03933 607621.125 92.549004 894808.8125 92.555283 511442.65625 95.049461 391292.5 102.046593 353574.15625 103.054588 12178374.0 114.091621 54620140.0 114.108253 403405.03125 131.01712 342020.53125 131.022903 651410.4375 131.028961 1671569.875 131.03302 1802636.625 131.049225 261409328.0 131.065735 1062750.875 131.069809 1874163.0 131.092255 498140.5625 131.09816 917591.0625 131.102081 1164047.625 131.11792 186285328.0 131.138779 1347313.0 163.047607 667048.375 163.075241 131229824.0 164.334778 279559.4375 238.20491 300783.125 244.678497 304432.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346602 PEPMASS=315.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCNC(C)=O)ccc1O INCHI=InChI=1S/C16H24N2O3/c1-13(19)18-11-4-3-9-17-10-5-6-14-7-8-15(20)16(12-14)21-2/h5-8,12,17,20H,3-4,9-11H2,1-2H3,(H,18,19)/b6-5+ INCHIAUX=MEWBGAMWLDHGDS-AATRIKPKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346602 SCANS=3575 56.410721 2786.870117 62.69458 2110.322021 81.062332 7445.053223 92.55265 4968.472656 95.362061 2383.449707 96.263786 2211.855713 100.056587 3509.53125 148.084366 6807.589355 153.099655 3672.346924 160.06308 3419.576172 163.075531 3366.053467 165.099487 5511.034668 176.557846 3198.570557 185.057312 37014.570312 213.246399 2374.723145 243.016022 2502.128174 302.084503 3020.079346 315.091431 16181.759766 315.106537 13427.483398 315.167297 2188802.25 315.22818 13601.329102 315.2435 14519.556641 315.265411 5769.606445 END IONS BEGIN IONS TITLE=CCMSLIB00016346603 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCO)ccc1O INCHI=InChI=1S/C13H19NO3/c1-17-13-10-11(5-6-12(13)16)4-2-7-14-8-3-9-15/h2,4-6,10,14-16H,3,7-9H2,1H3/b4-2+ INCHIAUX=UOOKVPVNTKMFKA-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346603 SCANS=3576 51.024109 25512.884766 53.66304 13584.295898 55.87677 16215.729492 58.066059 142689.328125 70.694504 15638.617188 76.076393 2546728.5 77.039597 58299.085938 83.724274 19173.125 92.55204 115881.148438 102.04686 25564.460938 103.049011 15582.199219 103.054573 1009198.3125 124.783058 19007.798828 129.084732 21182.234375 131.022705 45779.308594 131.028763 162077.34375 131.032761 120254.265625 131.049164 23298308.0 131.065399 145405.578125 131.069748 176773.921875 131.075211 67957.359375 131.087357 27034.488281 163.047287 56959.765625 163.07518 10780456.0 163.103775 68514.226562 216.288696 18800.865234 END IONS BEGIN IONS TITLE=CCMSLIB00016346604 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCO)ccc1O INCHI=InChI=1S/C13H19NO3/c1-17-13-10-11(5-6-12(13)16)4-2-7-14-8-3-9-15/h2,4-6,10,14-16H,3,7-9H2,1H3/b4-2+ INCHIAUX=UOOKVPVNTKMFKA-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346604 SCANS=3577 51.022221 109404.273438 51.02417 376223.34375 51.581829 110000.601562 53.35231 108402.085938 58.065979 1957158.125 63.219891 119443.234375 76.07637 24456042.0 77.038902 748700.9375 92.549782 701991.8125 95.049606 151340.203125 102.046677 418492.8125 103.048424 198829.3125 103.05452 12353693.0 116.717537 141013.6875 131.011047 226295.546875 131.022705 536273.1875 131.028778 1558989.125 131.032806 1358228.875 131.049133 236233024.0 131.065475 1372996.875 131.069672 1923629.125 131.081238 304011.40625 137.895981 140893.453125 149.059906 163374.875 153.864288 138537.90625 163.075134 100372360.0 163.103775 634584.4375 185.313797 152634.484375 253.01828 152771.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346605 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCO)ccc1O INCHI=InChI=1S/C13H19NO3/c1-17-13-10-11(5-6-12(13)16)4-2-7-14-8-3-9-15/h2,4-6,10,14-16H,3,7-9H2,1H3/b4-2+ INCHIAUX=UOOKVPVNTKMFKA-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346605 SCANS=3578 51.02409 74440.375 57.1432 27811.042969 57.14613 30601.138672 58.066002 450159.59375 63.023972 46298.75 75.494186 33639.84375 76.076393 7202815.0 77.039597 179984.25 92.549347 70662.039062 92.554749 66474.554688 96.980873 29487.974609 97.076622 94013.398438 102.046707 79048.648438 103.044449 50194.9375 103.048927 52060.597656 103.054558 3378267.25 126.768242 37047.238281 131.01712 88295.28125 131.022873 153661.96875 131.028564 434082.5 131.032852 301732.34375 131.049164 66138740.0 131.065475 457517.375 131.069534 520121.09375 131.075317 158785.625 131.08107 72701.0625 131.087952 67766.492188 137.059708 50974.066406 146.036346 228080.96875 161.059525 3727370.75 163.021774 118701.945312 163.07518 28333502.0 163.103607 188977.59375 164.148834 38728.1875 169.922058 36286.941406 178.086395 296523.53125 179.749969 38504.421875 181.034561 33920.652344 195.046921 95420.398438 196.316315 36277.515625 238.089264 386665.625 238.227173 246123.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016346606 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCN)ccc1O INCHI=InChI=1S/C14H22N2O2/c1-18-14-11-12(6-7-13(14)17)5-4-10-16-9-3-2-8-15/h4-7,11,16-17H,2-3,8-10,15H2,1H3/b5-4+ INCHIAUX=JRONZOCBNAQYRZ-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346606 SCANS=3579 51.022091 207734.96875 51.024158 412190.34375 52.112461 184552.21875 63.023991 255167.15625 66.239578 197630.59375 68.20166 243398.40625 72.081528 16065693.0 77.039597 823269.8125 79.023499 264708.625 87.612953 290873.3125 89.107887 28518854.0 92.548882 910987.625 92.555161 567044.5625 95.049599 309099.125 98.08712 217113.875 101.152191 234999.84375 102.046593 542091.75 103.048347 216052.9375 103.05455 10504299.0 107.607338 235972.953125 110.245461 235992.3125 131.017059 401047.0625 131.028656 2000502.375 131.03302 1429711.625 131.049179 264015920.0 131.065598 1546015.5 131.069611 1921421.875 131.075409 534442.9375 131.087601 326113.75 138.88678 243745.5 163.046616 901959.5 163.075211 148375776.0 163.097595 716459.6875 163.103104 806488.875 178.639648 281992.71875 206.001114 260186.828125 251.175354 910940.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346607 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCN)ccc1O INCHI=InChI=1S/C14H22N2O2/c1-18-14-11-12(6-7-13(14)17)5-4-10-16-9-3-2-8-15/h4-7,11,16-17H,2-3,8-10,15H2,1H3/b5-4+ INCHIAUX=JRONZOCBNAQYRZ-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346607 SCANS=3580 55.05505 3758.318115 57.070881 1886.468994 70.065781 6411.858887 72.081512 24822.664062 89.107857 16231.949219 92.552757 6752.034668 98.30806 1842.360596 101.090027 3271.89502 101.107712 979309.8125 101.12149 7832.999512 103.054893 4575.463379 112.495667 1830.984131 118.065277 10627.871094 131.049118 67179.617188 137.059509 3662.892578 146.059921 22438.417969 147.068436 2950.910645 151.075317 5546.907715 163.074875 25551.533203 166.086609 2335.955322 178.085739 18491.300781 239.289917 2212.505615 244.754456 2685.193359 251.175171 54617.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016346608 PEPMASS=273.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCN)ccc1O INCHI=InChI=1S/C14H22N2O2/c1-18-14-11-12(6-7-13(14)17)5-4-10-16-9-3-2-8-15/h4-7,11,16-17H,2-3,8-10,15H2,1H3/b5-4+ INCHIAUX=JRONZOCBNAQYRZ-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346608 SCANS=3581 53.52943 1517.296143 58.483921 1669.70752 68.651299 1652.264404 84.091316 1670.338867 90.006523 1824.296143 92.54689 4164.314453 92.553101 15773.335938 126.102638 2310.962158 128.055847 1697.004517 128.231262 2003.757446 152.081314 9172.573242 164.921387 2207.942139 171.182693 1917.942139 185.057175 174289.6875 273.158508 10563.643555 291.059875 2385.984131 END IONS BEGIN IONS TITLE=CCMSLIB00016346609 PEPMASS=324.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/c1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C16H21NO4S/c1-3-9-22-11-13(16(19)20)17-8-4-5-12-6-7-14(18)15(10-12)21-2/h3-7,10,13,17-18H,1,8-9,11H2,2H3,(H,19,20)/b5-4+/t13-/m0/s1 INCHIAUX=CLXQIZBZSPEFJG-IHVVCDCBSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch5_P5_B12.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346609 SCANS=3582 51.024101 7538.757812 51.15731 4568.87207 51.353889 4063.97998 65.7435 5332.037109 73.011223 7739.270996 77.039337 14221.114258 92.551292 9382.15332 95.049637 23370.443359 97.076622 11718.630859 100.03952 24171.142578 102.046371 12893.073242 103.054558 706945.4375 105.044983 6943.899902 109.076553 16015.652344 114.091629 17180.166016 121.799568 6405.179199 124.087303 8401.862305 128.051544 6049.744629 131.005463 7623.950195 131.017151 9484.0625 131.022751 16403.988281 131.028748 52749.832031 131.032837 41087.109375 131.049149 7294641.0 131.065475 41258.527344 131.069656 53554.667969 131.075287 21563.324219 131.087448 8871.209961 137.05986 10473.02832 138.102234 6167.658691 139.105545 7684.688965 142.086273 85454.375 145.031693 33386.96875 148.565445 6105.959961 153.065781 5850.237793 162.057999 11437.162109 163.047409 11692.327148 163.075165 2396606.5 163.103073 12978.827148 189.092392 7453.385742 191.527283 6785.299316 193.03244 7345.150391 203.094421 8528.978516 207.046844 10371.733398 212.267029 6298.29248 219.048203 7522.327637 232.095901 10002.948242 234.111389 6799.870117 236.073715 171154.734375 250.108521 9028.424805 278.119507 23211.320312 279.497009 6030.03418 280.273773 40570.207031 282.078674 10417.105469 324.126007 97385.820312 324.264404 53176.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016346610 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C17H23NO3/c1-12(2)6-4-7-13(3)10-11-18-16-14(17(20)21)8-5-9-15(16)19/h5-6,8-10,18-19H,4,7,11H2,1-3H3,(H,20,21)/b13-10+ INCHIAUX=WFNRTXMAUREJCJ-JLHYYAGUSA-N PUBMED=citral_Amine_batch4_P4_D7.mzML:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346610 SCANS=3583 50.530029 32362.800781 55.019741 21088.605469 55.06287 22987.271484 57.070671 34496.925781 64.545151 49077.121094 67.054962 97863.578125 69.070679 160984.0625 72.551689 55448.933594 79.05481 169424.765625 79.118347 30240.076172 81.070511 6283002.0 91.054771 26787.279297 92.548599 51864.21875 92.554367 53294.179688 93.070351 56796.683594 95.081444 26420.916016 95.085999 1385817.125 95.092232 52582.90625 103.910957 23940.589844 106.606598 25595.414062 107.085632 41505.921875 108.044891 65116.332031 109.10154 123296.75 122.060204 26269.126953 124.07576 38716.71875 135.117096 76934.351562 136.031204 146442.8125 136.03923 8068679.0 136.060867 71822.40625 136.074966 228847.578125 137.12439 22215.019531 137.13237 1451253.25 137.143173 55286.203125 148.039108 190567.953125 148.075912 121593.429688 149.083191 38131.84375 150.091034 139428.046875 154.049744 4596626.0 160.075485 187465.515625 161.082153 28740.447266 162.091522 93633.15625 163.504868 25806.662109 164.106934 540670.1875 165.603394 26836.03125 166.049545 355148.6875 166.0867 72918.625 174.028534 27781.263672 174.090607 314587.53125 176.091248 47775.105469 176.106918 1271676.125 178.122528 74711.3125 187.098755 525654.75 188.107513 125458.234375 189.114639 66156.28125 190.086502 113195.484375 190.123032 155293.984375 192.138306 113489.171875 200.106461 46334.246094 202.084091 136041.359375 202.122452 16590486.0 216.138962 76469.015625 228.13707 45742.992188 230.153534 129803.203125 233.175873 163247.265625 243.160187 79189.78125 258.127075 155046.03125 258.151001 1178171.5 258.184937 25097984.0 260.195557 59933.121094 261.17157 50241.660156 272.165039 83020.023438 272.200104 50357.832031 275.187378 212085.078125 290.143036 126408.921875 290.179932 680552.875 290.211029 25338320.0 290.236359 606700.5 290.266724 56956.777344 290.279297 154773.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346611 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C17H23NO3/c1-12(2)6-4-7-13(3)10-11-18-16-14(17(20)21)8-5-9-15(16)19/h5-6,8-10,18-19H,4,7,11H2,1-3H3,(H,20,21)/b13-10+ INCHIAUX=WFNRTXMAUREJCJ-JLHYYAGUSA-N PUBMED=citral_Amine_batch4_P4_D7.mzML:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346611 SCANS=3584 50.529949 73006.21875 52.4128 61958.414062 57.07066 128617.65625 57.96439 59158.78125 59.913658 76959.28125 64.545326 155255.828125 67.054871 219494.1875 67.102501 63157.25 69.070679 431354.21875 72.551651 141324.421875 73.446053 73963.585938 79.055 422492.53125 81.070511 18424610.0 82.200073 85150.109375 92.550636 216667.609375 94.141296 82434.914062 95.086014 4121414.0 95.092148 179562.265625 106.571999 72826.421875 108.044739 185338.46875 109.101463 338370.75 121.051224 94291.0 122.059776 145879.25 123.116623 87387.953125 124.075943 125119.421875 135.116898 172170.765625 136.011307 126250.070312 136.031372 451396.0625 136.039246 25389524.0 136.057007 138470.75 136.061417 331005.25 136.074402 473549.03125 137.046066 459393.8125 137.059311 772392.0625 137.12413 66365.59375 137.132339 4690443.0 137.143204 149487.265625 138.077103 516492.21875 148.038971 697729.4375 148.075897 278595.65625 149.08284 125120.9375 150.0914 318331.96875 154.049728 12957804.0 154.085876 252960.453125 160.075043 449004.375 161.082809 108512.96875 162.091339 146961.609375 164.107025 1490011.125 166.049637 1387470.125 166.071503 107909.953125 174.090561 514527.875 175.099075 164760.375 176.106918 2152645.5 176.12114 165854.8125 178.122391 171460.46875 187.098755 1217349.0 188.10791 256658.375 189.114929 87455.757812 190.085526 161510.390625 190.122681 290564.5 192.138779 164556.4375 200.106461 203203.21875 202.084229 279301.34375 202.122437 39853944.0 215.093079 83263.21875 215.131851 81662.125 216.137756 152779.984375 228.138123 239777.46875 230.154709 83435.484375 233.176773 213818.984375 243.160995 308783.625 245.174545 97035.757812 258.11322 137821.0625 258.126892 409556.0 258.151764 2385855.0 258.184937 62552840.0 260.164001 85697.78125 260.19577 96155.234375 261.170807 574551.9375 272.164581 378926.0 275.187408 1096725.125 290.105988 130199.554688 290.211456 70582832.0 290.279327 459329.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346612 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNc1ccc(O)cc1 INCHI=InChI=1S/C16H23NO/c1-13(2)5-4-6-14(3)11-12-17-15-7-9-16(18)10-8-15/h5,7-11,17-18H,4,6,12H2,1-3H3/b14-11+ INCHIAUX=WNGXJTGGDJXMAI-SDNWHVSQSA-N PUBMED=citral_Amine_batch4_P4_D7.mzML:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346612 SCANS=3585 51.04998 1490.324829 52.397099 1496.52832 53.22282 1830.211548 54.301731 1793.302612 57.707878 1525.500244 59.16296 1687.563477 61.545841 3281.94751 70.502243 2064.921631 81.070312 2571.788574 82.97303 1938.230469 89.337502 1772.165649 92.553207 5412.342773 95.085617 2037.796387 110.060158 4967.91748 122.06012 14301.151367 136.075592 77052.726562 137.132355 5475.442383 147.117233 2281.252686 150.091324 37928.398438 164.106827 3636.994629 165.114868 4081.327637 176.106598 3055.576904 178.56543 2179.153564 187.633911 2280.862793 190.12352 3008.19751 215.326202 2070.165771 228.101028 4376.03125 231.158066 2839.261719 246.115021 5665.79834 246.132874 6595.908691 246.143494 8556.335938 246.155472 3931.192627 246.184921 1182242.75 246.22554 2962.900879 246.238678 10572.265625 253.692627 2022.90564 END IONS BEGIN IONS TITLE=CCMSLIB00016346613 PEPMASS=502.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C26H35N3O5S/c1-15(2)7-6-8-16(3)13-14-27-19(17-9-11-18(30)12-10-17)22(31)28-20-23(32)29-21(25(33)34)26(4,5)35-24(20)29/h7,9-13,19-21,24,27,30H,6,8,14H2,1-5H3,(H,28,31)(H,33,34)/b16-13+/t19?,20-,21+,24-/m1/s1 INCHIAUX=PWMGTYOUGZYKBY-RTEZBTEYSA-N PUBMED=citral_Amine_batch4_P4_D7.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346613 SCANS=3586 50.858829 4058.09375 52.009789 6198.740723 55.679691 5267.212402 55.803921 6276.403809 57.07069 7925.073242 58.99593 5621.144043 62.006859 4401.812988 65.039352 4484.661133 67.054993 24847.1875 69.070602 71055.851562 70.029388 6644.732422 70.065842 100935.382812 71.050034 5894.630371 79.054832 51956.144531 81.07048 1276399.25 84.081627 6532.887207 86.006531 20016.953125 92.551788 17278.271484 93.070343 11700.84375 95.079697 6770.254395 95.085968 293378.875 95.092216 6233.05127 95.647957 5534.836914 96.044884 22375.345703 99.044403 8964.445312 106.065239 30556.939453 107.049652 12646.064453 107.085793 12590.689453 109.101334 17947.669922 110.060402 9546.313477 113.984833 19332.4375 114.001007 3151057.75 114.037064 49819.617188 114.055206 19389.5 116.070633 35575.660156 119.05265 10908.662109 122.06002 80134.53125 128.07103 14421.881836 133.028214 10749.707031 134.03685 8083.750977 134.059952 149654.421875 135.116486 8864.373047 136.180878 5466.171875 137.005432 96057.375 137.070404 38001.683594 137.124146 5328.276367 137.132339 327481.375 139.020889 30157.392578 139.0867 18409.691406 139.206299 5817.637695 142.049835 19243.583984 146.059845 12452.149414 148.076859 16882.150391 150.054947 6147.040039 150.094559 108232.851562 153.036942 7759.890137 153.048279 6041.017578 153.135712 4959.602539 154.15892 93686.984375 156.047165 7920.825195 157.007019 6008.711426 160.028214 10377.951172 160.032242 6574.033691 160.042435 497856.25 160.938278 5409.824707 162.054718 66885.601562 163.020874 31563.558594 165.036942 18234.005859 165.051361 5765.574219 165.054184 3696.75293 165.065674 193541.03125 165.079865 6333.106934 166.030945 7411.440918 167.080872 38211.144531 169.161911 13140.776367 170.155228 6191.03125 174.054474 28493.335938 174.091721 8671.994141 178.031845 55078.9375 180.047501 289554.09375 183.060593 10529.302734 183.07637 29702.177734 185.091934 23323.515625 187.053116 9684.261719 190.031967 11805.154297 190.049576 171793.125 191.015976 17834.378906 192.047348 11260.612305 193.060547 133003.921875 194.026428 6338.766113 194.156784 8716.226562 196.17337 7778.939941 206.026978 58457.160156 208.026657 23065.064453 208.042389 1694497.0 209.037781 17380.369141 210.022293 7034.803223 211.053802 22373.03125 211.070969 460615.5625 215.048233 37901.214844 216.101425 79988.101562 220.097458 6770.734863 222.045074 23344.865234 227.047745 28166.138672 228.031769 14211.732422 232.079498 6959.117676 234.021545 321648.34375 249.10643 13505.324219 252.033112 20327.835938 255.043442 66249.984375 258.18399 26354.384766 259.070709 7469.401855 260.074951 8729.061523 261.056549 6671.9375 275.084167 81369.617188 277.100037 69530.171875 280.065735 7565.424805 293.096771 8254.717773 303.077972 62354.828125 305.094757 142054.875 314.21875 17879.53125 321.089752 194636.234375 331.075104 26282.302734 349.084595 1494420.0 350.116913 10008.841797 366.112488 63723.011719 378.111877 27761.150391 435.518341 7180.249512 502.236359 102106.15625 503.394775 5994.420898 END IONS BEGIN IONS TITLE=CCMSLIB00016346614 PEPMASS=486.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_citral (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H35N3O4S/c1-16(2)10-9-11-17(3)14-15-27-19(18-12-7-6-8-13-18)22(30)28-20-23(31)29-21(25(32)33)26(4,5)34-24(20)29/h6-8,10,12-14,19-21,24,27H,9,11,15H2,1-5H3,(H,28,30)(H,32,33)/b17-14+/t19-,20-,21+,24-/m1/s1 INCHIAUX=DTFVIUPPKVQHGL-VNPRUTTFSA-N PUBMED=citral_Amine_batch4_P4_D7.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346614 SCANS=3587 59.944778 39682.339844 67.054916 139620.96875 69.070587 415786.65625 69.62291 38650.933594 70.065781 308769.1875 79.054878 450104.21875 81.070457 8155148.5 90.394379 40483.003906 91.054993 180423.625 92.551521 205540.703125 95.085938 2008978.625 95.09211 45399.378906 96.0448 86550.09375 96.987473 39610.402344 106.065399 18184514.0 106.080177 120451.0625 109.101387 146387.171875 114.00103 1371451.75 114.03727 660938.0 114.055206 77506.859375 116.071152 52485.851562 118.065193 539470.25 119.049393 92083.5 120.080788 156469.609375 121.010712 94142.875 132.080933 66728.382812 137.070953 105496.828125 137.132248 1809482.375 142.032043 53642.609375 142.049957 102910.265625 146.059738 386247.03125 147.026154 139734.0625 147.091751 107466.203125 154.158615 74303.320312 160.032684 189512.53125 160.042435 9328874.0 160.070007 57070.683594 162.037628 87220.476562 164.052521 1566905.875 165.065628 526546.3125 167.08075 57005.589844 174.054764 8108466.5 174.127396 48173.789062 175.086761 119531.421875 175.942627 44374.480469 176.105881 54934.855469 178.198486 46000.492188 178.6996 50144.039062 183.076645 55972.980469 187.053482 142638.796875 188.060989 101357.179688 190.031952 167132.921875 191.081284 647933.3125 192.047501 7020212.0 192.084045 65892.148438 193.060745 332395.96875 195.526154 41855.792969 197.036835 48252.105469 200.106964 137299.09375 203.080872 291467.3125 205.042572 46793.796875 206.051453 114342.171875 211.071014 984279.625 215.048157 83971.398438 218.027069 419890.90625 236.037933 66894.257812 242.189865 423736.71875 259.088043 234124.0625 261.105865 191034.296875 277.102539 56425.335938 279.945862 47770.933594 287.081726 57946.640625 289.100189 172574.84375 305.095154 533614.0625 333.089478 728927.6875 339.078979 49482.621094 350.116089 6270691.5 362.117004 453228.34375 486.240997 642352.0 486.481598 51759.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016346615 PEPMASS=486.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_citral (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H35N3O4S/c1-16(2)10-9-11-17(3)14-15-27-19(18-12-7-6-8-13-18)22(30)28-20-23(31)29-21(25(32)33)26(4,5)34-24(20)29/h6-8,10,12-14,19-21,24,27H,9,11,15H2,1-5H3,(H,28,30)(H,32,33)/b17-14+/t19-,20-,21+,24-/m1/s1 INCHIAUX=DTFVIUPPKVQHGL-VNPRUTTFSA-N PUBMED=citral_Amine_batch4_P4_D7.mzML:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346615 SCANS=3588 51.023891 5752.523438 53.039379 7869.580566 54.026619 10620.114258 55.055099 4445.793945 57.070621 17078.59375 62.252079 4261.939453 65.039543 7507.25 65.780472 4227.709961 67.055054 48688.316406 69.067139 9747.285156 69.070633 148590.609375 69.073692 2860.23877 69.074417 5002.307129 70.029289 5382.834473 70.065887 98869.953125 71.049713 5764.625488 74.006577 16784.896484 77.039757 6200.288574 79.05484 153108.671875 81.060539 17930.025391 81.070503 2681099.5 81.073936 57904.644531 81.078232 18239.740234 81.080406 20064.75 86.006721 5189.251465 87.027008 6210.724121 91.054688 59372.175781 92.552597 19782.572266 93.070312 10211.638672 95.049133 6341.808105 95.085983 652403.0 96.044861 28499.515625 100.021629 6484.524414 103.055496 5438.550293 106.046059 10400.508789 106.050591 37071.074219 106.053383 24313.650391 106.065437 5675723.5 106.077232 40024.09375 106.080383 41071.5 106.084373 12895.68457 106.088631 8945.118164 106.093742 6243.425293 107.725609 5298.963379 109.101357 60044.667969 110.060226 8966.169922 113.989449 7347.487305 114.001053 439559.75 114.037407 209352.703125 114.045563 7599.618164 114.055077 22472.537109 116.07074 22777.613281 118.042686 6031.415039 118.065262 178927.515625 119.049263 24449.820312 120.080978 34603.792969 120.300919 4959.515137 121.010834 34796.707031 122.060226 11360.982422 123.026237 5390.05127 128.052994 7378.029297 128.071259 7933.462402 130.065292 15500.189453 131.049347 7555.774902 132.080505 18761.542969 134.059631 7763.040527 135.025833 6881.01416 137.041931 11412.567383 137.070709 28172.628906 137.132355 619276.625 138.055222 5437.043457 139.086243 9163.353516 140.887863 5039.504395 141.047928 7034.875488 142.031708 13656.253906 142.049591 22690.980469 146.059921 134782.34375 147.026199 51998.605469 147.091797 42084.921875 154.159088 15415.823242 157.100525 5910.227051 158.06015 8564.599609 160.014877 21714.705078 160.021164 9818.567383 160.042511 2945160.25 160.069946 19950.197266 161.071182 8703.3125 162.037308 28272.96875 163.086823 11414.52832 164.038284 11227.475586 164.052643 481233.59375 165.065643 153454.0625 165.079697 5743.487305 167.081345 22907.726562 169.043228 8366.771484 173.069534 8560.539062 174.014587 7261.942383 174.023895 15881.00293 174.05481 2491356.75 174.078674 11739.986328 174.086349 17782.84375 174.128113 8224.804688 175.020309 9330.524414 175.086166 28275.259766 178.031616 12704.101562 183.076752 16695.714844 185.071228 11830.147461 186.129242 6053.739746 187.052826 40587.347656 188.037277 11696.640625 188.061157 36267.351562 189.068375 12195.172852 190.032059 31234.181641 191.043457 6187.883301 191.081329 180392.15625 192.011856 17052.376953 192.047546 2235296.5 193.060562 93855.421875 197.038254 10043.766602 200.106705 37318.285156 203.08107 74205.390625 205.042648 13670.224609 206.050659 21744.324219 208.390915 6181.137695 211.070969 287276.15625 211.091492 11270.6875 215.047638 33830.027344 216.08374 7262.859863 217.062775 5677.145996 218.026718 145598.234375 229.064682 6025.106934 231.07489 8245.168945 231.095276 10770.740234 236.036804 32981.980469 242.061829 7344.566895 242.189941 119820.46875 244.078156 9802.847656 259.089935 85807.335938 261.105804 40855.792969 276.116516 8109.445312 277.099457 29828.539062 287.084839 29389.476562 288.068329 12480.734375 289.099823 47743.035156 305.062653 9557.083008 305.094604 130909.8125 315.08136 12588.134766 322.120667 17569.609375 333.089874 203172.171875 350.116364 1815722.0 350.151428 22746.308594 362.116241 142472.5 373.328186 5861.975098 426.889069 6295.782227 447.344177 5535.291504 486.170197 8638.884766 486.241211 163137.640625 486.4888 5974.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016346616 PEPMASS=486.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_citral (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H35N3O4S/c1-16(2)10-9-11-17(3)14-15-27-19(18-12-7-6-8-13-18)22(30)28-20-23(31)29-21(25(32)33)26(4,5)34-24(20)29/h6-8,10,12-14,19-21,24,27H,9,11,15H2,1-5H3,(H,28,30)(H,32,33)/b17-14+/t19-,20-,21+,24-/m1/s1 INCHIAUX=DTFVIUPPKVQHGL-VNPRUTTFSA-N PUBMED=citral_Amine_batch4_P4_D7.mzML:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346616 SCANS=3589 51.473888 4779.328613 51.476269 4311.433594 52.185478 4047.216553 54.026699 9612.282227 55.055271 4241.458496 57.07061 8684.757812 60.821812 4555.636719 61.612671 4596.840332 67.055 26522.392578 69.067223 6128.496582 69.070671 84712.84375 69.479408 4710.833984 70.065857 38828.890625 74.006554 7144.819824 74.352203 4477.944824 75.094727 4271.752441 79.054863 66043.515625 81.07048 1094311.0 89.268379 5117.323242 91.054718 41796.898438 92.551842 8934.15332 93.070641 6487.291504 95.081306 7181.370605 95.085953 308221.125 95.092079 9433.09668 96.045036 13291.365234 106.050453 19646.578125 106.054153 13118.376953 106.060051 57443.566406 106.065407 2630489.0 106.080177 16702.148438 109.101662 19266.136719 114.001053 186367.75 114.008873 11069.145508 114.037407 97273.640625 114.054947 9150.456055 116.070923 11547.314453 118.065247 97717.710938 119.049339 13955.894531 120.080887 32056.09375 121.011124 14768.732422 122.060043 7458.753418 128.051941 5745.489746 128.07074 7759.002441 132.081024 13049.053711 136.075363 7382.907715 137.070694 14107.335938 137.132263 244965.484375 137.142975 8205.99707 142.031708 8480.674805 142.048859 6554.381348 146.059692 49894.71875 147.026215 18911.294922 147.091537 40295.929688 154.159042 11764.703125 158.060501 8033.566895 160.032486 32330.933594 160.042465 1533800.625 162.037598 14576.742188 164.038406 6450.515137 164.04213 4105.031738 164.052597 215690.0625 165.065491 76569.085938 167.08139 13638.041992 174.054779 1139959.0 174.128342 7424.911621 175.086731 13393.611328 176.106354 6258.706055 177.130508 6017.285156 183.076508 13363.65625 187.053696 21800.371094 188.061966 13400.052734 190.031982 16760.736328 191.081161 83670.03125 192.047501 957299.0 193.060638 42803.140625 194.117279 11893.393555 200.107086 15995.592773 201.068329 8187.726562 203.081116 69943.742188 211.07106 122950.351562 215.048599 14608.244141 218.02652 60083.796875 236.037445 13120.09668 242.190125 94030.867188 256.949493 6967.191406 259.089508 33495.394531 261.105255 18480.490234 277.099579 21427.197266 287.083435 19542.412109 289.100128 22900.853516 305.094574 70549.453125 322.121643 10248.37793 333.089172 101993.25 333.503235 5579.007324 350.11615 1073178.625 362.116333 147274.21875 444.94043 6485.98291 486.24115 165588.265625 486.299835 6129.07959 END IONS BEGIN IONS TITLE=CCMSLIB00016346617 PEPMASS=246.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-9-13-10(12(16)17)7-6-8-11(14)15/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MDEMEJHETSSHDI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346617 SCANS=3590 50.04039 19192.273438 55.018909 17136.222656 55.05508 17049.330078 56.050591 24882.203125 57.070759 21498.339844 58.06583 22243.1875 61.5415 22637.634766 69.070518 35484.148438 70.062592 6405.69873 70.065773 42339.5625 71.049629 12569.158203 74.060791 76625.414062 83.086037 21989.929688 84.081207 59905.796875 85.101601 51374.175781 92.551453 8091.630371 97.101768 38546.894531 98.06041 1053447.125 99.044441 70652.851562 100.075768 8007.461914 100.113091 10200.907227 102.055206 43176.726562 102.128113 83761.492188 109.076424 32027.90625 111.117058 16152.485352 112.069687 11976.128906 112.07589 646635.8125 114.128113 28238.886719 115.021049 9245.422852 116.070641 205858.21875 126.127831 13214.211914 128.143784 13951.011719 130.086197 50775.792969 140.131943 9414.506836 140.143173 455191.84375 144.065369 1399420.625 144.138306 21914.738281 145.032761 8778.612305 145.049255 79565.023438 154.158676 16544.515625 158.153641 16747.611328 162.075714 73376.539062 162.107407 10662.980469 168.112991 40565.144531 168.137817 42743.296875 170.092438 29501.193359 172.132828 56228.175781 182.130096 11701.46875 182.153748 757348.5 184.133606 14920.913086 186.135696 10765.567383 186.148621 725812.5 189.167297 9502.013672 190.142593 7730.959473 190.157089 90355.992188 190.658905 9933.324219 194.778778 8486.356445 196.206497 11051.800781 200.114838 16136.404297 200.12616 51725.878906 200.133347 48861.816406 200.16423 7194474.5 200.195267 25911.722656 200.203049 50495.292969 204.159409 62170.699219 210.220825 10392.641602 211.161942 285018.40625 211.663681 61598.382812 212.102493 129002.445312 224.103409 17869.005859 228.159088 1653729.0 228.210861 14781.720703 228.232132 181164.375 246.101135 26673.642578 246.11734 66544.414062 246.169693 9754911.0 246.196548 164007.65625 246.223312 29366.042969 246.239502 243528.5625 246.703583 24196.158203 253.128662 17067.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016346618 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-9-13-10(12(16)17)7-6-8-11(14)15/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MDEMEJHETSSHDI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346618 SCANS=3591 50.04044 337090.71875 55.019112 385980.3125 55.055481 183281.0 56.050789 249124.515625 57.07085 297782.5 61.541431 416603.25 70.065842 492913.65625 71.049713 291595.65625 72.065628 161269.734375 76.349457 153642.90625 83.432999 175772.796875 84.08136 917794.875 85.101631 520135.5 92.552361 1093977.5 98.060448 17198792.0 99.044456 1421628.0 102.128242 1277057.25 112.075951 11750046.0 113.187714 189029.28125 116.070717 3614987.25 125.31739 170472.125 125.32737 163850.078125 130.086075 735613.75 140.143219 7410919.0 144.065445 24636502.0 144.077499 310474.28125 145.049347 944107.4375 154.158707 297180.15625 162.076233 1107659.0 166.584976 199826.125 182.15387 12250551.0 184.133118 274918.28125 200.125977 1017077.75 200.13324 697550.6875 200.164322 135718944.0 200.194916 702179.0625 200.20285 1032696.625 210.147568 281343.375 228.159119 31723140.0 246.10257 433353.125 246.116516 1227957.375 246.127472 867543.6875 246.169678 201178496.0 246.210098 1157770.125 246.222458 1424004.25 246.267593 344335.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346619 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C15H25NO2/c1-3-4-5-6-10-16-11-9-13-7-8-14(17)15(12-13)18-2/h7-8,12,16-17H,3-6,9-11H2,1-2H3 INCHIAUX=XCAFTUVKARLKMM-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346619 SCANS=3592 63.047901 279016.0625 65.039391 465676.15625 70.740822 262682.65625 91.049858 227896.921875 91.054649 12190853.0 92.5522 1546197.25 95.049637 7139375.5 102.127953 3437538.0 107.048859 460176.6875 114.120239 546606.5625 114.12796 8404773.0 119.049217 26760636.0 121.064636 453833.75 123.08049 2285717.75 128.1427 492947.125 133.064819 300680.9375 136.051651 3666672.5 137.059586 3588661.5 139.074997 677282.1875 151.027725 503578.15625 151.042587 1204054.25 151.04982 3418936.25 151.05513 2295875.5 151.075195 479197888.0 151.095444 2743000.75 151.100555 3511004.25 151.10759 972461.4375 151.1147 753753.1875 151.130173 653258.3125 212.957611 301349.46875 252.140686 1256563.25 252.151825 1048648.625 252.195297 180225728.0 252.249557 1246442.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346620 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C15H25NO2/c1-3-4-5-6-10-16-11-9-13-7-8-14(17)15(12-13)18-2/h7-8,12,16-17H,3-6,9-11H2,1-2H3 INCHIAUX=XCAFTUVKARLKMM-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346620 SCANS=3593 52.75359 15803.858398 63.047729 24589.128906 91.054611 304125.625 92.551758 76730.382812 95.04966 153185.609375 102.127937 125557.046875 103.721237 21955.566406 114.128021 277828.8125 119.049217 622389.3125 121.06424 26126.824219 123.080597 62920.429688 125.531036 21103.244141 128.142487 26764.771484 131.486176 23909.925781 136.051773 94724.109375 137.059113 107560.96875 139.075073 45486.550781 151.04245 44501.847656 151.049774 105869.3125 151.055008 61927.824219 151.075226 16692247.0 151.100342 132721.9375 151.114807 33071.609375 151.129044 26000.345703 155.816391 20661.5 252.140503 71125.859375 252.195389 11227517.0 252.249084 80484.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016346621 PEPMASS=279.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-2-3-4-5-10-16-13-8-6-12(7-9-13)15(20)17-11-14(18)19/h6-9,16H,2-5,10-11H2,1H3,(H,17,20)(H,18,19) INCHIAUX=RUOXAFJMWCWJOZ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:2090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346621 SCANS=3594 51.78384 1626.467163 73.288361 1779.896484 73.991768 1802.145508 77.264542 1790.208374 78.440483 1853.947266 80.948227 3203.831299 91.054863 2241.344482 106.715141 1958.637329 120.044472 30102.371094 121.064873 21117.910156 144.080811 2434.695557 149.0233 18629.835938 172.31897 1942.095825 174.09137 3660.963867 195.076416 6700.609375 204.138168 191052.375 209.958023 2145.821533 224.692123 1917.943359 261.238373 2585.219482 275.664429 2382.604004 279.093384 7264.271973 279.122131 3192.425537 279.170471 61379.476562 279.206787 9333.050781 279.247803 3971.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016346622 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-2-3-4-5-10-16-13-8-6-12(7-9-13)15(20)17-11-14(18)19/h6-9,16H,2-5,10-11H2,1H3,(H,17,20)(H,18,19) INCHIAUX=RUOXAFJMWCWJOZ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346622 SCANS=3595 51.033661 126383.03125 57.070709 72801.101562 73.3629 24556.800781 79.546783 22523.628906 85.101784 58739.960938 91.054527 34204.3125 92.050293 83496.117188 92.553467 63014.191406 94.065567 214846.890625 103.60424 23277.564453 105.058296 112572.382812 106.065369 37349.90625 119.037361 45999.75 120.044502 5819525.0 120.062332 37564.8125 135.379913 24857.130859 149.071075 47440.945312 159.092087 48691.570312 161.119919 31245.148438 178.158752 125892.875 178.172775 27404.835938 190.158813 55294.496094 195.076355 1162779.25 202.721985 33524.910156 204.043472 37990.226562 204.063522 70041.6875 204.086517 138591.0 204.098495 374654.34375 204.106476 363760.96875 204.138107 55718080.0 204.169632 197400.9375 204.178146 395112.46875 204.200821 79632.046875 204.223328 56281.050781 215.283966 27683.267578 279.170074 4475384.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346623 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-2-3-4-5-10-16-13-8-6-12(7-9-13)15(20)17-11-14(18)19/h6-9,16H,2-5,10-11H2,1H3,(H,17,20)(H,18,19) INCHIAUX=RUOXAFJMWCWJOZ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346623 SCANS=3596 51.033772 54466.574219 55.055191 12749.344727 57.070728 32833.914062 65.036797 4207.085449 65.039688 17887.720703 66.476768 4456.213867 74.024269 5200.428223 76.031769 6387.95166 78.016563 4450.527344 85.101753 24296.070312 91.042793 11153.838867 91.054581 10388.583008 92.049744 84207.148438 92.404823 9745.415039 92.552094 5011.719238 94.06559 103459.765625 104.0504 9614.145508 105.058403 103253.445312 106.065453 45291.441406 108.080544 7651.657227 110.059837 28731.541016 118.06636 13705.234375 119.029709 4651.591797 119.036057 26006.177734 119.072983 8967.743164 120.044502 2469070.5 120.082542 7907.522461 121.064537 9443.831055 133.052963 9587.833008 133.089447 7743.876465 137.047699 38514.144531 147.104187 20988.699219 149.071152 17178.597656 150.078705 8437.438477 151.087296 8880.209961 161.119125 24451.162109 164.089615 14965.448242 175.135071 16495.90625 176.142838 14699.674805 178.158051 60875.503906 190.159622 26504.919922 195.061371 6604.473633 195.076447 406525.0 202.720581 9699.830078 202.741333 13217.977539 204.031677 10705.280273 204.06395 51796.445312 204.075745 42585.480469 204.086365 115656.8125 204.098465 298882.6875 204.106445 284949.0 204.138092 43032696.0 204.169907 224842.359375 204.17804 340524.6875 204.189072 93810.320312 204.201157 52465.492188 204.212753 16480.080078 204.223206 41621.773438 204.233368 11297.094727 204.256683 7419.696777 205.549515 12439.445312 207.078293 10329.06543 208.078979 22133.003906 261.159821 17632.865234 277.22641 11655.449219 279.16983 1259143.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346624 PEPMASS=305.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C17H24N2O3/c1-2-3-4-5-8-18-16(17(21)22)9-12-11-19-15-7-6-13(20)10-14(12)15/h6-7,10-11,16,18-20H,2-5,8-9H2,1H3,(H,21,22)/t16-/m0/s1 INCHIAUX=FCYVHOJFBGTNJG-INIZCTEOSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346624 SCANS=3597 51.015598 54550.523438 51.021938 9863.864258 51.024139 13532.5 51.445641 5362.76709 52.35117 5353.11377 53.0396 5990.030762 54.034939 6109.76416 55.019272 17027.4375 57.07069 37281.246094 60.042149 10210.265625 60.045181 186481.390625 63.02388 9832.516602 63.864479 4638.140625 65.039848 6457.046387 74.024307 126202.960938 74.097023 18723.5625 76.295158 7737.920898 77.039742 28230.880859 78.046837 10247.518555 83.085861 17120.181641 85.1017 490298.1875 85.107147 9656.511719 85.884712 5043.54248 88.028648 19438.066406 88.03981 3785890.25 88.043922 60638.941406 88.048424 22444.808594 88.051079 29087.324219 89.039268 9561.470703 91.055206 5612.312988 95.04924 7204.217285 100.112137 8857.496094 102.128052 376666.59375 103.054512 87631.03125 103.060966 7470.36377 103.215149 4917.168457 104.049721 13032.650391 105.033897 11216.693359 105.069946 11439.910156 106.065277 48411.976562 107.049393 21485.544922 112.11232 34468.289062 114.127907 23399.832031 114.984459 5911.963867 115.054382 72781.945312 116.0429 5818.878906 116.050209 17576.925781 117.057213 39058.316406 118.064728 8939.558594 120.080849 154115.0 121.064972 12725.802734 128.066315 5516.35791 130.064636 66036.859375 131.048889 107589.429688 131.072784 17906.126953 132.044846 6050.73291 132.080658 214077.109375 133.05217 132921.703125 133.064209 29295.277344 134.059906 1515998.25 135.932251 6179.891113 142.065582 32197.943359 143.072968 6693.509277 144.045151 6268.922852 146.059723 126346.085938 146.586685 6040.590332 147.067947 23878.714844 147.203125 11852.665039 148.009796 12820.506836 148.029953 31842.376953 148.036743 38334.457031 148.043549 70108.046875 148.050629 190482.734375 148.056305 140733.03125 148.075455 34004752.0 148.094742 214030.546875 148.100006 242322.734375 148.107117 84434.390625 148.114136 43038.273438 148.122009 17646.470703 148.127884 43822.34375 148.133408 6976.256348 148.956039 10350.047852 151.075653 7715.011719 158.045959 11845.948242 158.05986 580667.75 158.082458 13153.328125 158.090149 43967.179688 158.117386 7677769.5 158.138458 39629.058594 158.144455 47895.648438 158.152802 39702.582031 158.174484 8706.396484 159.044724 46887.15625 159.067276 189197.515625 160.039597 199007.453125 160.075455 3744933.5 160.103195 23728.898438 160.132843 68268.71875 161.057861 7141.358887 161.988663 8972.799805 162.002396 18147.9375 162.026184 90855.921875 162.054672 16706465.0 162.083099 115221.492188 162.091049 46722.300781 162.107468 9574.167969 162.114624 18556.347656 172.134598 14936.024414 174.078659 25942.451172 175.086685 33145.292969 176.070435 93274.367188 186.054688 1333559.625 202.656174 11872.231445 203.057266 7031.277344 203.991486 29892.4375 204.002213 34620.394531 204.02533 179488.484375 204.033478 153097.453125 204.065292 32232380.0 204.095947 194941.0 204.105118 235356.90625 204.116547 88511.859375 204.127625 42761.859375 204.139908 17480.167969 204.150177 34391.210938 204.16124 8532.994141 205.4888 11341.103516 259.180023 658674.375 287.176453 11759.397461 288.157867 28830.121094 305.112274 29265.542969 305.185242 5042822.0 305.242676 41046.660156 305.256927 39972.921875 305.277893 12979.276367 305.398926 6549.657715 329.494873 6587.995605 END IONS BEGIN IONS TITLE=CCMSLIB00016346625 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-2-3-4-7-10-13-11-8-5-6-9-12(14)15/h13H,2-11H2,1H3,(H,14,15) INCHIAUX=UOJPMCQETRVUDB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346625 SCANS=3598 51.95351 158197.0 53.254181 146661.5625 54.047821 782631.25 54.050468 282150.34375 55.055401 270797.53125 57.070621 351951.125 62.05809 155279.546875 63.123959 149957.765625 68.592903 154940.96875 69.066757 209248.515625 69.07061 6698531.0 69.074417 153373.703125 73.065437 1363446.75 79.054657 592892.5 80.236877 168020.21875 85.101936 1158515.375 92.551987 561162.3125 94.016891 176730.15625 96.081261 964510.3125 97.065147 3067026.0 100.112442 990464.8125 102.121712 372745.0 102.128098 5659265.0 109.715813 145960.765625 111.975777 168060.890625 114.091568 22165270.0 114.097931 298430.0 114.100067 390147.625 114.127296 200283.453125 115.075752 2888741.25 119.152153 204854.265625 124.757004 155271.6875 128.106857 704545.125 132.102051 1645744.625 144.102692 267744.1875 170.190231 688134.5 180.174484 1561451.0 198.185059 38258932.0 210.185211 176464.453125 216.114456 492565.125 216.139206 899816.75 216.152695 2133627.5 216.195602 319023552.0 216.229385 966528.75 216.239502 2132940.5 216.264038 466560.0625 216.288956 354749.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346626 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-2-3-4-7-10-13-11-8-5-6-9-12(14)15/h13H,2-11H2,1H3,(H,14,15) INCHIAUX=UOJPMCQETRVUDB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346626 SCANS=3599 51.084518 45314.808594 51.590889 45543.507812 54.04818 66905.75 55.055431 55900.601562 57.070591 65941.265625 69.067192 76602.242188 69.07061 930993.875 73.065308 198978.65625 79.054749 103540.390625 85.059113 52525.152344 85.101662 184240.546875 87.953682 47652.015625 89.695808 47616.039062 92.548759 92913.25 92.554764 120959.570312 95.567528 48586.925781 96.0811 141659.234375 97.065109 357718.65625 100.112381 148183.75 102.128014 730626.6875 112.134583 50153.066406 114.083443 107486.359375 114.091553 2930627.5 114.097847 32872.105469 114.128464 54988.40625 115.0756 372006.4375 128.106628 73705.726562 132.102005 253064.0625 151.754379 47265.230469 163.330765 60994.597656 170.190811 80313.929688 180.174057 214956.125 198.184998 5204329.5 216.140747 81650.5625 216.151596 269211.6875 216.195541 42178468.0 216.239426 284911.9375 216.263626 81618.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346627 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-7-10-15-11-8-6-9-13(14(18)19)16-12(2)17/h13,15H,3-11H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=ZUNVMYCCYGXUCK-ZDUSSCGKSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346627 SCANS=3600 56.050739 141772.46875 59.850689 143864.9375 60.045261 522013.5 67.055061 231474.34375 68.302856 611939.0625 72.044998 406388.25 81.458633 159101.796875 81.965446 175755.984375 84.081329 35339044.0 85.065392 1072366.75 85.101891 182921.578125 86.096947 1967885.75 92.550262 333412.28125 92.555313 168942.640625 98.096863 679065.75 102.091873 595718.625 102.128014 2232885.25 110.096687 276884.21875 112.076157 380622.40625 114.127937 421341.875 126.091309 6692023.5 128.106995 1229577.875 129.102158 1288415.625 130.078659 372265.09375 130.086166 23469878.0 154.08609 736850.0 154.158859 1968817.875 168.163635 887033.9375 168.174408 46283756.0 170.190002 3607493.5 172.096512 3257574.0 185.200928 1400237.625 186.185028 7604028.5 186.201645 332552.875 189.12291 353337.65625 195.185852 894671.625 196.169083 1399231.5 209.201447 202379.671875 213.19577 29598292.0 214.18013 890823.5625 229.226898 1059938.125 231.206314 27998262.0 237.195709 2792065.5 255.206223 1402936.0 273.138092 647642.0 273.155243 1899739.0 273.16748 1541550.0 273.216736 261804032.0 273.265778 1312357.875 273.278656 1898893.125 273.295868 668265.375 273.330963 305459.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016346628 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-7-10-15-11-8-6-9-13(14(18)19)16-12(2)17/h13,15H,3-11H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=ZUNVMYCCYGXUCK-ZDUSSCGKSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346628 SCANS=3601 56.749741 229257.578125 57.345081 217506.484375 60.045311 462890.0625 64.950317 275928.125 68.303093 569986.0625 70.078598 240291.875 84.08136 36475232.0 85.065193 1443284.5 85.10154 305710.53125 85.820183 249299.15625 86.030182 236463.984375 86.09687 1956058.875 98.096893 462547.65625 102.091454 505366.25 102.128128 2311926.0 104.843536 262403.15625 109.628853 250559.1875 110.084213 285283.125 112.07618 433360.28125 114.12841 470153.5625 124.101799 260501.71875 126.091309 7602820.0 128.10704 1072523.125 129.102386 1700707.25 130.086243 25683986.0 154.086472 1050072.375 154.158875 2061168.0 168.174484 47732048.0 170.190277 3699336.75 172.096313 3699641.0 185.201004 1407394.125 186.185089 7847682.5 193.442703 302050.65625 195.185654 731754.8125 196.169144 1589762.875 209.628937 310819.8125 211.695465 314186.625 213.128876 275852.90625 213.152542 307626.15625 213.17421 563603.0 213.195816 31693190.0 214.180374 658441.875 227.21051 282333.0625 229.226944 1282943.75 231.206436 27277140.0 231.240158 433911.6875 237.195679 2313393.5 244.38382 261400.78125 255.206329 1131080.5 273.137695 763999.375 273.155273 1837075.375 273.167664 1580297.625 273.216827 271987936.0 273.265808 1394701.25 273.278259 1950624.0 273.313721 478759.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016346629 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-7-10-15-11-8-6-9-13(14(18)19)16-12(2)17/h13,15H,3-11H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=ZUNVMYCCYGXUCK-ZDUSSCGKSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:4651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346629 SCANS=3602 50.75555 1744.555542 60.04493 1929.851074 63.707169 2192.039307 64.193153 1683.21167 67.054893 1979.776489 73.814041 1826.416626 81.07045 3093.84375 84.076408 3724.920654 84.081337 82513.914062 85.065102 2200.167236 86.096642 3488.317627 92.553482 5626.185547 95.085899 3481.521973 102.128021 7242.940918 112.112343 3224.851318 113.677467 2634.427979 121.064636 6756.461426 122.068298 5119.04541 126.091492 14159.768555 129.101898 3031.359863 130.086212 51343.648438 144.080444 3265.634766 154.158661 4831.852051 160.075974 1974.573486 168.174438 97370.242188 168.18924 3374.004395 170.189804 7637.24707 172.096802 3818.460205 174.091187 9283.336914 175.147858 4888.745605 186.184998 17462.876953 193.158493 4856.743164 196.170639 2546.980957 213.195877 34962.722656 228.194901 11899.136719 231.20636 42684.042969 255.173752 3846.748047 255.204361 2254.39917 273.154938 3047.676514 273.191376 6461.414551 273.216705 220129.484375 273.261963 4174.604492 END IONS BEGIN IONS TITLE=CCMSLIB00016346630 PEPMASS=220.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C15H25N/c1-3-4-5-9-12-16-14(2)13-15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3 INCHIAUX=VTKHNKCOABPSKX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346630 SCANS=3603 55.0508 39602.371094 60.647442 22560.546875 62.248871 19928.246094 63.385189 24956.294922 65.039619 28873.388672 85.101669 122535.726562 91.054718 10819341.0 92.549217 44906.558594 92.555237 48622.347656 100.11264 26303.974609 102.128052 1743087.75 103.181877 24156.271484 105.070107 215826.421875 119.085663 7957803.0 119.574402 22412.996094 128.143433 198160.546875 129.679306 22770.419922 198.397614 28754.845703 220.160599 115766.65625 220.205704 19345422.0 220.250549 119026.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016346631 PEPMASS=220.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C15H25N/c1-3-4-5-9-12-16-14(2)13-15-10-7-6-8-11-15/h6-8,10-11,14,16H,3-5,9,12-13H2,1-2H3 INCHIAUX=VTKHNKCOABPSKX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346631 SCANS=3604 51.556492 1853.197998 78.648956 1737.796631 85.101677 3413.205811 91.05471 327238.25 92.552193 4554.306641 102.121658 3713.953369 102.128029 50778.921875 102.134743 1801.149048 105.070183 2623.579346 119.085648 242643.640625 128.14328 5284.648926 132.080536 2618.649902 170.190735 2841.953369 177.253662 1891.882324 184.088089 2149.59668 202.158615 7317.991211 220.134827 2802.685791 220.170029 16454.847656 220.205643 576030.4375 220.250977 6064.098633 END IONS BEGIN IONS TITLE=CCMSLIB00016346632 PEPMASS=325.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-3-4-5-6-8-17-9-7-15(21)19-14(16(22)23)10-13-11-18-12-20(13)2/h11-12,14,17H,3-10H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=ZZOVDVUKKXPCIA-AWEZNQCLSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346632 SCANS=3605 51.2985 59939.234375 51.620579 56207.699219 52.656681 56979.125 53.02496 123384.671875 54.76754 63498.492188 58.065971 92687.171875 58.37455 56441.578125 59.63353 58376.773438 60.65184 54560.023438 63.91457 56853.5 64.165749 56927.332031 68.050377 70760.625 68.486794 64919.667969 81.304337 126152.1875 83.061028 150247.53125 92.54966 191783.578125 95.061607 229689.078125 96.068512 1292421.875 96.074173 91510.4375 97.076431 385155.71875 107.06076 97879.351562 109.076279 16726968.0 112.03978 98707.273438 114.127937 7271853.5 114.139793 121844.929688 124.086929 2386464.25 125.070892 199785.828125 126.102623 2999160.5 128.143326 825931.3125 135.055328 179900.796875 142.158737 375014.71875 146.792038 75635.398438 150.102524 1639332.625 151.086441 254535.421875 152.081894 195981.421875 153.065674 5339188.0 156.138123 189525.421875 166.097458 1272070.375 168.11293 12981515.0 170.092178 16098028.0 173.164581 422663.65625 174.148865 1177220.875 178.097702 163040.515625 180.096756 144396.484375 180.1129 3385016.0 188.163254 126684.210938 194.092285 4842711.0 199.179871 161927.5625 206.092514 457846.3125 212.060608 330913.75 212.102676 57267468.0 214.985245 65909.953125 224.1026 21008858.0 263.22226 404144.28125 276.992004 89741.023438 279.21756 78544.796875 281.233215 724724.9375 325.142792 468316.8125 325.22287 77113368.0 325.284302 424090.0625 325.303406 512825.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016346633 PEPMASS=347.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-3-4-5-6-8-17-9-7-15(21)19-14(16(22)23)10-13-11-18-12-20(13)2/h11-12,14,17H,3-10H2,1-2H3,(H,19,21)(H,22,23)/t14-/m0/s1 INCHIAUX=ZZOVDVUKKXPCIA-AWEZNQCLSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346633 SCANS=3606 52.716991 2298.719971 55.0541 6128.882324 55.05661 6412.579102 56.04921 7480.652344 56.051682 5615.980957 57.069778 3965.328125 59.285278 2284.447266 62.769058 2271.24585 69.069344 20409.261719 70.064552 14150.803711 74.023262 6125.506348 74.027046 3677.256836 78.531967 2431.443115 79.218811 2379.634033 82.064423 68885.828125 82.069763 9668.847656 83.08477 19541.162109 84.080048 34273.617188 84.085518 7258.720703 86.096191 3195.445068 86.819763 3823.624756 89.678772 2661.830078 90.83847 2573.543213 92.549942 6694.665039 92.554863 3928.527588 92.604309 3136.550049 94.064659 3981.790283 96.079872 20086.255859 97.100403 37104.285156 97.107193 6208.863281 98.095871 2765.623047 99.091133 7417.183594 100.074799 62170.089844 100.081863 4541.707031 101.059563 3574.767578 101.081947 3071.075684 102.091248 2932.334961 105.041588 11376.929688 109.354843 2790.822266 111.115837 25739.158203 112.076134 20273.628906 113.107597 24461.490234 114.053932 4117.016113 114.09156 36988.632812 117.987709 160972.71875 117.995308 7631.615723 119.057571 5995.089844 120.964897 4004.237305 121.063789 10167.628906 124.086922 16487.919922 125.131142 3619.767578 127.085251 3818.180664 128.070633 319850.5 128.079727 11183.805664 129.101593 4727.067383 130.085419 4172.967773 131.057205 6260.549316 140.070755 13730.072266 142.085281 5965.020508 142.77179 2682.880127 143.080536 7027.314941 144.065491 24377.878906 145.097015 38404.722656 146.068832 6538.17627 146.080902 45098.4375 147.05188 3832.317139 152.08046 3850.29248 157.084625 6844.205078 157.097046 131929.3125 158.081161 39857.144531 162.053909 6743.334473 163.107056 10179.72168 166.567627 3131.767822 174.063171 9641.989258 175.034012 4548.745117 175.047745 38724.140625 175.107498 52917.941406 176.069901 6414.96582 178.120026 126998.429688 178.135788 4303.317383 184.205856 99274.3125 192.074081 455219.875 195.147171 6984.942383 196.130783 36276.738281 196.2061 4402.287598 198.221313 6161.283203 202.094803 3450.239746 202.216446 34918.335938 204.064774 3175.773682 204.081192 7172.71582 208.13176 5994.586426 210.085922 3944.857178 212.165253 3445.286377 216.074814 11197.266602 219.147308 5386.989746 221.16214 5134.522949 228.082352 19823.035156 228.139069 11622.328125 230.068832 5679.154297 234.062622 2624.671631 234.084595 216047.609375 238.122406 16177.160156 242.1185 7322.181641 246.084534 146434.46875 246.150467 9503.231445 248.073318 6793.328613 250.25264 7137.883789 252.143936 15821.765625 255.149719 5585.618652 256.134033 8132.339844 265.265228 4242.621582 266.248291 13657.44043 267.281067 5202.015137 268.2659 6547.025879 270.131775 15237.818359 274.143951 17823.410156 274.165344 13111.728516 275.185669 10070.878906 283.277161 3727.578857 284.149323 19255.449219 284.257843 21618.736328 285.291199 4834.482422 294.132629 3417.315186 294.244934 12562.754883 301.15744 7984.916992 302.141144 8559.383789 302.268799 19002.748047 303.215607 18197.349609 311.268616 57306.257812 312.251831 19195.498047 317.76651 3191.376953 329.199249 10399.224609 329.243042 9065.851562 329.279327 272898.9375 330.152649 74015.921875 330.187805 3981.183838 347.074249 10559.314453 347.094269 18383.757812 347.138123 329383.75 347.168732 32290.691406 347.204742 1430169.75 347.289856 1675635.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346634 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-3-4-5-9-12-21-16(14-18(23)24)19(25)22-17(20(26)27-2)13-15-10-7-6-8-11-15/h6-8,10-11,16-17,21H,3-5,9,12-14H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=NRAXVOLJEQEQNJ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346634 SCANS=3607 56.050499 275891.65625 57.070671 446799.71875 57.67588 166240.125 62.294491 149506.328125 70.0299 220936.078125 84.044922 1929084.25 85.101738 10114070.0 88.039833 3380562.75 91.05471 1785331.125 92.55397 201047.484375 98.811607 180024.0 102.055313 9539530.0 102.127808 566328.625 112.112213 3276675.5 120.044128 525043.8125 120.080872 18813826.0 120.088097 267387.25 121.065063 1066389.875 128.143326 8102146.0 128.153091 270749.21875 129.478043 184081.703125 130.065308 274042.75 130.122574 481220.34375 131.049133 482973.6875 132.080719 410693.875 136.090942 175296.78125 140.106689 723058.4375 148.07576 383235.28125 154.122421 7721929.5 154.132278 120788.171875 163.074692 1457687.625 172.093689 460409.90625 172.101868 1569808.875 172.108215 1091786.875 172.132935 228553216.0 172.157303 1266417.75 172.163544 1602561.875 172.172836 460048.65625 172.190536 301341.40625 174.618271 202132.875 175.086761 437130.78125 178.086197 714624.1875 180.101608 34349372.0 189.10202 810072.4375 190.085922 451954.09375 192.10199 689866.625 200.070572 1417157.25 207.076965 1178930.375 218.081085 533120.6875 228.064163 280290.28125 231.185104 3477798.75 235.110229 243448.890625 249.122803 1128779.5 259.180084 34141068.0 260.091034 726234.3125 273.19458 1140295.875 287.174042 341012.25 291.205505 331015.875 301.190704 732935.0 304.225769 615024.3125 306.981018 221371.65625 319.20105 52165284.0 333.21637 847081.0 361.211456 2342709.0 361.25 266011.1875 379.121246 398491.65625 379.221985 57379952.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346635 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C20H30N2O5/c1-3-4-5-9-12-21-16(14-18(23)24)19(25)22-17(20(26)27-2)13-15-10-7-6-8-11-15/h6-8,10-11,16-17,21H,3-5,9,12-14H2,1-2H3,(H,22,25)(H,23,24) INCHIAUX=NRAXVOLJEQEQNJ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346635 SCANS=3608 52.609921 165881.03125 56.514881 177135.0 57.07077 413489.625 62.66737 186630.25 65.577454 185360.25 69.702988 176000.46875 70.029572 274175.9375 72.581757 200474.859375 77.578934 213657.765625 84.044968 1966248.875 85.101723 10546759.0 88.039841 3616307.75 91.054626 2179508.0 92.551949 1614940.5 102.048531 366072.90625 102.055267 9666204.0 102.128036 617708.6875 112.1054 357732.15625 112.112396 4041324.0 120.044807 413269.96875 120.080841 18409968.0 121.064941 738672.8125 128.133621 366744.875 128.143311 8075285.0 130.122528 637352.9375 131.049164 534731.1875 132.081024 269859.03125 140.106689 378138.0 154.122467 7560772.5 163.074753 1941297.125 172.075424 378251.4375 172.102463 1645503.25 172.108292 1457425.5 172.13295 235449232.0 172.157227 1095471.5 172.163925 1861556.625 175.086121 418821.1875 178.085876 574837.0 180.101639 37485184.0 189.102112 792593.1875 190.085358 502670.65625 192.101776 682164.3125 200.070755 1357521.0 207.076477 885895.4375 217.09697 360877.625 218.080658 677339.25 231.185089 3661465.0 241.170486 265684.65625 249.122986 964128.75 259.180084 35952704.0 260.091431 739003.875 273.195312 1218027.25 282.175018 230889.234375 287.173523 278306.28125 301.189575 668135.0 304.226776 564136.1875 319.20108 57088228.0 333.217194 761153.9375 361.211212 3023111.25 361.249359 199779.40625 379.123138 405719.28125 379.222015 74179688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346636 PEPMASS=311.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H26N4O3/c1-2-3-4-5-7-16-8-6-14(20)19-13(15(21)22)9-12-10-17-11-18-12/h10-11,13,16H,2-9H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=QPPCTWQMQMAFQO-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346636 SCANS=3609 66.547653 12749.169922 75.06736 12298.892578 86.34285 11560.24707 87.662628 11301.926758 92.08754 12152.348633 92.553146 48816.121094 93.045219 19060.695312 95.060593 64809.054688 102.128273 30495.257812 110.071533 3355388.0 114.127922 748433.8125 118.960747 12760.441406 120.966217 1589374.125 124.937523 1631239.375 126.943657 24894.65625 126.953117 550459.875 128.133774 28931.769531 128.143387 853394.625 128.153061 20822.845703 129.14682 14700.763672 136.087357 14493.737305 138.06604 56207.242188 138.976578 31309.289062 142.947968 904756.9375 146.070908 18671.441406 150.125504 13951.219727 152.08168 2035650.25 156.076599 2681870.25 164.081696 418060.09375 164.09523 27415.433594 168.136383 20836.287109 174.148697 1991206.5 180.05983 21633.560547 180.076477 883464.375 180.092773 24650.160156 192.07608 107370.40625 198.087097 2756195.0 210.08699 1328851.0 212.103867 16465.541016 215.892303 14614.060547 248.074753 19093.371094 248.101837 1270464.5 249.106094 16228.214844 252.073135 1099216.25 252.175903 21339.537109 253.077286 15681.751953 265.202606 18935.083984 269.1828 21005.962891 270.053162 16439.888672 270.08374 1038330.125 270.114136 22660.015625 270.186584 78334.890625 276.865448 13565.636719 282.100739 232115.640625 302.982361 13648.59082 311.207092 2925598.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346637 PEPMASS=333.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H26N4O3/c1-2-3-4-5-7-16-8-6-14(20)19-13(15(21)22)9-12-10-17-11-18-12/h10-11,13,16H,2-9H2,1H3,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=QPPCTWQMQMAFQO-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346637 SCANS=3610 71.982773 160526.625 83.010689 12608.951172 83.248917 3002.79834 83.295883 4734.78125 85.018784 4761.598633 86.010048 7644.854492 86.015404 250139.46875 86.019783 2868.191162 86.020981 4839.441895 90.977158 129989.367188 90.982826 6936.448242 92.283569 3307.766357 92.552116 4934.453125 95.010742 18115.871094 104.992493 36124.34375 110.071701 21497.546875 117.767227 3165.938477 132.053268 60035.054688 133.037033 45277.144531 134.068893 7398.134277 139.969223 5119.305664 144.020187 79527.742188 147.034286 2864.458984 158.06839 3833.408936 160.047928 465642.34375 160.07576 3765.861328 172.979614 5121.683105 174.063278 7171.734863 178.058456 1424211.75 178.090866 10944.753906 178.118973 23674.207031 188.962006 26736.888672 196.093369 4932.893066 196.1306 892853.9375 197.264267 3314.782959 201.074295 6923.308594 202.058945 10037.567383 202.977371 12296.674805 204.074249 6203.492676 212.007095 16035.258789 213.240189 3659.72583 220.068878 212791.15625 232.068878 716842.5625 252.142502 3639.486328 261.167633 4378.498535 271.18869 22458.621094 287.184326 17189.005859 289.198822 9661.607422 306.156097 3415.964844 315.178284 17036.966797 333.106262 14117.333984 333.122681 10856.742188 333.188934 2102506.5 333.255432 8345.196289 333.272827 16764.486328 334.417603 3365.42041 END IONS BEGIN IONS TITLE=CCMSLIB00016346638 PEPMASS=260.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C12H25N3O3/c1-2-3-4-5-8-14-10(11(16)17)7-6-9-15-12(13)18/h10,14H,2-9H2,1H3,(H,16,17)(H3,13,15,18)/t10-/m0/s1 INCHIAUX=WYHXJBQTMABUFQ-JTQLQIEISA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346638 SCANS=3611 56.01403 8066.885742 57.070679 17987.408203 60.10194 6928.310059 70.060188 11069.086914 70.065842 869607.8125 70.069229 14992.136719 70.596039 8193.720703 71.049553 9352.189453 85.101768 98002.632812 86.061073 9648.288086 87.091988 12339.773438 92.551498 27681.699219 96.044647 9465.568359 97.076286 31437.082031 98.060516 18172.556641 102.11396 29845.607422 102.117081 17259.802734 102.128067 4979771.5 102.141937 34104.484375 102.145866 13283.458984 111.194267 8815.078125 113.071159 1393509.75 114.047432 18143.746094 114.055153 304065.90625 115.086746 682929.1875 115.098778 12164.947266 116.07077 632726.8125 125.122704 7746.772461 125.581627 7866.091309 133.097092 210317.09375 133.106934 14952.202148 139.55719 7456.477051 141.065735 95495.40625 142.049545 40647.746094 152.367462 8295.041992 154.159149 59422.070312 159.048859 36493.441406 159.076248 5854286.0 176.933365 8505.09668 197.164734 322755.59375 199.180069 95799.492188 200.164185 122449.117188 214.191376 37295.085938 217.19101 62375.769531 242.18541 17011.791016 243.169952 938487.375 260.196625 960985.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346639 PEPMASS=282.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C12H25N3O3/c1-2-3-4-5-8-14-10(11(16)17)7-6-9-15-12(13)18/h10,14H,2-9H2,1H3,(H,16,17)(H3,13,15,18)/t10-/m0/s1 INCHIAUX=WYHXJBQTMABUFQ-JTQLQIEISA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346639 SCANS=3612 55.943138 3474.103271 70.543571 6817.316895 81.881287 3427.981934 92.047707 12066.979492 92.55365 8491.197266 97.721222 4440.210938 105.719551 4047.861572 121.064919 94401.601562 121.073631 4381.975098 127.3526 3898.987793 128.143219 4898.043945 137.068375 22953.113281 138.052429 793330.4375 145.133774 9238.345703 153.063324 251444.453125 153.075928 7281.37793 155.079056 68776.195312 164.032227 18000.75 181.058136 1124516.625 193.167221 7113.230469 195.182953 7801.588379 199.068527 7277.183594 209.969528 4436.858887 218.153763 4076.228027 221.162338 37104.484375 222.084076 4227.905273 222.144577 20185.712891 236.171112 12762.411133 237.157028 676847.25 238.188202 5392.603027 239.172501 83879.625 250.179764 3975.013916 264.167755 54373.941406 265.151794 210837.484375 265.180573 6084.535645 282.113861 21704.521484 282.126801 18306.148438 282.178345 3411080.5 282.230255 20183.208984 282.242767 27407.384766 282.261444 7910.05127 285.3396 3881.55249 END IONS BEGIN IONS TITLE=CCMSLIB00016346640 PEPMASS=268.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO3/c1-3-4-5-6-9-16(2)11-15(19)12-7-8-13(17)14(18)10-12/h7-8,10,15,17-19H,3-6,9,11H2,1-2H3 INCHIAUX=JYDHIHFNYLBIEI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346640 SCANS=3613 62.54282 290041.90625 62.54607 295543.375 67.364906 119664.679688 84.116226 127456.351562 91.053642 176915.859375 92.549637 227228.640625 92.554779 165732.4375 99.24189 143994.28125 107.048241 455400.78125 109.027229 145297.453125 114.126694 572158.875 116.142502 172438.984375 120.079857 383261.1875 123.043861 219521.9375 126.127777 991036.3125 135.043518 1131378.25 137.05957 9311641.0 137.069763 375001.5625 148.074188 469228.03125 149.059021 258545.484375 151.0616 453388.09375 151.074326 551954.5625 164.069229 190103.53125 165.0784 1260101.5 166.086121 19415994.0 166.09993 308166.15625 180.101715 12017309.0 180.11795 279911.5 182.076202 214475.296875 183.077286 276351.0625 183.851013 162252.734375 216.711884 179372.953125 235.156174 227381.71875 250.110214 518566.625 250.125427 1403750.125 250.138199 670182.75 250.179764 192321968.0 250.233124 1270613.5 268.190399 21900670.0 268.220551 356117.34375 279.329102 176303.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016346641 PEPMASS=268.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO3/c1-3-4-5-6-9-16(2)11-15(19)12-7-8-13(17)14(18)10-12/h7-8,10,15,17-19H,3-6,9,11H2,1-2H3 INCHIAUX=JYDHIHFNYLBIEI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346641 SCANS=3614 57.058201 54825.957031 57.070648 102252.25 58.066021 50585.914062 58.585491 28790.408203 62.54369 231664.40625 64.534348 38489.472656 65.846771 31179.746094 67.046227 31916.068359 80.340118 35384.695312 85.101662 84572.273438 88.753906 40661.757812 88.919296 35146.929688 91.054832 116830.398438 92.553001 39990.277344 98.097343 43118.023438 102.128151 52280.636719 105.147903 43530.359375 107.049278 172255.4375 109.028214 42884.011719 110.94136 32717.824219 111.212418 31429.722656 112.112923 52836.242188 114.127861 311825.71875 116.143082 99912.375 119.049217 173611.6875 120.080757 127976.742188 121.065109 54157.242188 123.044983 109123.914062 125.059196 44336.554688 126.127403 371289.53125 128.143341 82846.96875 133.052536 55084.164062 135.044006 710165.3125 137.048172 47349.691406 137.059494 5166738.0 147.044495 35631.699219 148.075317 198389.5625 149.059738 93943.421875 151.062698 229198.09375 151.074921 1287399.125 163.07515 49214.164062 164.069153 44530.621094 165.078171 610680.75 165.641357 37728.894531 165.862076 36791.746094 166.056961 118685.101562 166.061798 44755.734375 166.086014 10205831.0 167.05954 88685.992188 180.101578 6090947.0 183.078415 54900.921875 201.687576 43068.53125 220.169052 104772.132812 221.174133 75404.8125 222.17569 382242.875 235.155685 63337.027344 250.078674 79225.90625 250.094986 140965.65625 250.110336 246847.046875 250.12532 740640.125 250.138 445346.53125 250.179642 98635176.0 250.22258 603676.6875 250.233475 635401.375 250.249908 220966.8125 250.297333 64009.402344 268.190277 11734095.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346642 PEPMASS=268.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO3/c1-3-4-5-6-9-16(2)11-15(19)12-7-8-13(17)14(18)10-12/h7-8,10,15,17-19H,3-6,9,11H2,1-2H3 INCHIAUX=JYDHIHFNYLBIEI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346642 SCANS=3615 53.705669 53500.824219 55.49094 51570.058594 62.54388 140095.046875 76.912842 65475.269531 78.510696 68818.125 83.905418 66210.78125 87.931908 58935.5625 107.049362 201176.421875 114.128098 266722.71875 119.049477 119180.421875 120.052406 82351.695312 120.080772 105920.46875 123.044662 115539.210938 126.127586 400662.5625 135.043762 540791.4375 137.059555 4205267.0 143.604385 80394.8125 148.047745 81933.234375 148.07579 140429.65625 149.059525 105796.796875 151.063385 134604.046875 151.075134 271479.25 165.078537 539545.875 166.057373 151515.28125 166.061798 114129.78125 166.071625 167897.390625 166.086105 8250059.5 167.059952 234983.546875 180.085037 135226.578125 180.101624 4693290.0 190.603638 72018.398438 220.168777 193693.671875 221.172958 167965.671875 222.175537 681746.5 231.547592 87907.875 244.381302 83993.640625 250.12558 617797.875 250.137939 439916.21875 250.179733 86850976.0 250.222839 495948.75 250.23378 537605.375 250.263687 131508.828125 251.977234 88112.648438 268.190491 11139043.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346643 PEPMASS=247.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C12H26N2O3/c1-2-3-4-5-8-14-11(12(16)17)7-6-10(15)9-13/h10-11,14-15H,2-9,13H2,1H3,(H,16,17)/t10?,11-/m0/s1 INCHIAUX=NBOZMDJBVXPINQ-DTIOYNMSSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346643 SCANS=3616 55.05508 102718.5625 56.050381 119590.8125 56.77927 14156.696289 61.799671 22279.90625 64.318161 15993.62793 70.080803 14649.939453 74.024368 122657.757812 81.941322 18463.722656 82.065742 1645021.0 83.049591 38933.089844 84.081413 496590.34375 85.101913 25924.248047 86.096878 27539.898438 87.444633 17830.753906 87.960167 18776.142578 88.039848 57138.117188 92.549393 79330.445312 98.096863 37378.601562 100.076111 1646517.125 101.060219 41186.410156 102.128113 642481.4375 110.060478 31764.808594 114.127853 85620.59375 124.087029 267250.90625 125.223381 16321.160156 128.070648 6492615.0 128.143005 34474.632812 140.143295 267440.875 142.085968 51484.730469 146.068832 29858.34375 146.081085 1092983.25 146.09285 42000.914062 146.938309 18265.652344 148.086197 20299.857422 154.158554 40238.640625 158.117279 133122.484375 166.086136 183633.375 166.158615 105087.195312 168.174469 240777.078125 183.185471 298667.21875 184.169479 955278.375 194.153763 28473.466797 195.601547 17926.998047 201.196075 174491.953125 202.179642 306392.625 211.179871 179191.671875 212.134705 26418.705078 212.164261 1650625.0 229.190796 1840671.125 230.17482 656363.0625 247.103027 27382.65625 247.201294 12918378.0 247.254471 80619.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346644 PEPMASS=269.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C12H26N2O3/c1-2-3-4-5-8-14-11(12(16)17)7-6-10(15)9-13/h10-11,14-15H,2-9,13H2,1H3,(H,16,17)/t10?,11-/m0/s1 INCHIAUX=NBOZMDJBVXPINQ-DTIOYNMSSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346644 SCANS=3617 54.3288 3542.226562 66.390381 3933.573242 67.293953 4766.487305 72.135384 4493.453613 78.843857 4733.492676 79.466881 4213.018066 88.335327 4183.814453 90.975677 16347.881836 90.981056 6832.278809 92.548767 10927.943359 92.554764 7811.005859 106.275269 5103.393066 122.832619 4633.453125 128.143326 34282.316406 150.052505 196429.84375 166.070297 8496.330078 168.062973 90852.054688 187.422791 4284.133789 188.666611 5889.787109 191.899689 5637.22168 194.07988 4749.995117 205.166748 13646.866211 223.177597 46358.976562 224.92363 5222.979004 225.1931 7908.94873 226.119797 7908.895508 231.985703 5095.591309 233.161774 31747.951172 234.146194 57936.902344 251.17244 1606122.125 251.217621 7546.782227 251.226669 13724.876953 252.156662 47943.394531 255.968719 4947.90332 269.107117 7178.947754 269.183136 2885404.5 292.198059 5894.606934 292.911407 5472.118652 END IONS BEGIN IONS TITLE=CCMSLIB00016346645 PEPMASS=247.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N2O3/c1-2-3-4-5-8-14-9-10(15)6-7-11(13)12(16)17/h10-11,14-15H,2-9,13H2,1H3,(H,16,17)/t10?,11-/m0/s1 INCHIAUX=UGXRUSRZJXYVNJ-DTIOYNMSSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346645 SCANS=3618 55.05508 102718.5625 56.050381 119590.8125 56.77927 14156.696289 61.799671 22279.90625 64.318161 15993.62793 70.080803 14649.939453 74.024368 122657.757812 81.941322 18463.722656 82.065742 1645021.0 83.049591 38933.089844 84.081413 496590.34375 85.101913 25924.248047 86.096878 27539.898438 87.444633 17830.753906 87.960167 18776.142578 88.039848 57138.117188 92.549393 79330.445312 98.096863 37378.601562 100.076111 1646517.125 101.060219 41186.410156 102.128113 642481.4375 110.060478 31764.808594 114.127853 85620.59375 124.087029 267250.90625 125.223381 16321.160156 128.070648 6492615.0 128.143005 34474.632812 140.143295 267440.875 142.085968 51484.730469 146.068832 29858.34375 146.081085 1092983.25 146.09285 42000.914062 146.938309 18265.652344 148.086197 20299.857422 154.158554 40238.640625 158.117279 133122.484375 166.086136 183633.375 166.158615 105087.195312 168.174469 240777.078125 183.185471 298667.21875 184.169479 955278.375 194.153763 28473.466797 195.601547 17926.998047 201.196075 174491.953125 202.179642 306392.625 211.179871 179191.671875 212.134705 26418.705078 212.164261 1650625.0 229.190796 1840671.125 230.17482 656363.0625 247.103027 27382.65625 247.201294 12918378.0 247.254471 80619.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346646 PEPMASS=269.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N2O3/c1-2-3-4-5-8-14-9-10(15)6-7-11(13)12(16)17/h10-11,14-15H,2-9,13H2,1H3,(H,16,17)/t10?,11-/m0/s1 INCHIAUX=UGXRUSRZJXYVNJ-DTIOYNMSSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346646 SCANS=3619 54.3288 3542.226562 66.390381 3933.573242 67.293953 4766.487305 72.135384 4493.453613 78.843857 4733.492676 79.466881 4213.018066 88.335327 4183.814453 90.975677 16347.881836 90.981056 6832.278809 92.548767 10927.943359 92.554764 7811.005859 106.275269 5103.393066 122.832619 4633.453125 128.143326 34282.316406 150.052505 196429.84375 166.070297 8496.330078 168.062973 90852.054688 187.422791 4284.133789 188.666611 5889.787109 191.899689 5637.22168 194.07988 4749.995117 205.166748 13646.866211 223.177597 46358.976562 224.92363 5222.979004 225.1931 7908.94873 226.119797 7908.895508 231.985703 5095.591309 233.161774 31747.951172 234.146194 57936.902344 251.17244 1606122.125 251.217621 7546.782227 251.226669 13724.876953 252.156662 47943.394531 255.968719 4947.90332 269.107117 7178.947754 269.183136 2885404.5 292.198059 5894.606934 292.911407 5472.118652 END IONS BEGIN IONS TITLE=CCMSLIB00016346647 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C13H28N2O/c1-3-4-5-7-10-14-11-8-6-9-12-15-13(2)16/h14H,3-12H2,1-2H3,(H,15,16) INCHIAUX=ZLSYFNQSVNJTBB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346647 SCANS=3620 54.910271 557129.0625 57.30579 2770948.25 60.0452 3811987.0 60.047569 572399.875 69.070557 3237997.5 69.286613 625224.4375 72.041344 1134651.375 72.045067 15463718.0 84.081413 989189.625 84.970711 765601.625 85.101639 1007739.0625 86.089256 1020533.9375 86.096947 61660220.0 86.101181 825498.375 92.552467 1552805.75 102.128014 8423332.0 112.11219 1049937.625 114.128128 2737996.75 126.090851 813936.75 128.106964 117518728.0 134.472 694385.3125 145.133514 4161109.0 168.174713 2918121.0 170.190079 158191264.0 187.216568 4091509.0 196.612045 698143.5625 212.200256 1503936.0 229.126678 1062828.75 229.166382 3032588.25 229.179504 8637249.0 229.189148 5321292.0 229.227112 1200023168.0 229.264694 8429152.0 229.274261 9203031.0 229.28775 3029020.0 229.314346 1214780.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346648 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C13H28N2O/c1-3-4-5-7-10-14-11-8-6-9-12-15-13(2)16/h14H,3-12H2,1-2H3,(H,15,16) INCHIAUX=ZLSYFNQSVNJTBB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346648 SCANS=3621 57.30584 203446.15625 60.045219 294604.78125 61.631741 134656.578125 65.050758 128144.3125 69.070503 500220.03125 72.045067 1931548.375 73.917679 134546.984375 85.101593 135001.765625 86.09697 7194886.5 90.074577 134598.25 90.782494 128040.773438 92.553284 333481.25 102.127907 745719.4375 114.127693 285123.4375 128.106964 12574340.0 128.114685 124493.921875 145.133331 475583.3125 148.712219 191233.671875 151.439484 144443.90625 154.157959 137020.34375 168.174667 256120.953125 170.190079 16814224.0 187.216583 493800.59375 225.48526 166789.375 229.166183 305316.09375 229.179932 919514.375 229.18927 705648.0 229.227112 129638096.0 229.264893 735981.375 229.274185 958753.3125 229.287888 328751.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346649 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-3-4-5-6-7-12-10(11(14)15)8-16-9(2)13/h10,12H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1 INCHIAUX=QAJLLCCEAVNXCE-JTQLQIEISA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346649 SCANS=3622 56.047649 121871.289062 56.050331 3026533.5 56.667 60315.503906 57.07074 185386.6875 58.065929 135919.75 60.045189 169312.546875 61.436119 63160.742188 70.029388 93323.125 70.065849 3449670.5 71.086128 119373.773438 74.060516 213009.84375 83.086128 111108.453125 84.0448 408650.3125 84.081253 80593.382812 85.101723 1050222.5 88.039803 4926044.0 88.047852 115866.460938 92.553543 357990.75 98.09684 105821.65625 100.112427 282112.15625 102.055367 1141938.375 102.128067 388389.6875 103.039177 288230.03125 106.050102 535570.0625 112.111687 85644.617188 116.07061 204690.109375 126.127739 7304295.0 130.049805 139868.59375 131.033829 8268010.0 132.700317 90408.992188 144.126343 193055.140625 144.138138 7993639.0 148.060501 122685.679688 154.122406 1135981.0 161.248016 83509.164062 172.074615 124122.039062 172.101837 649080.9375 172.108154 389705.84375 172.132965 95748672.0 172.157257 621440.6875 172.163483 651241.125 172.172577 277555.9375 172.198105 119538.109375 186.148651 7870794.0 190.143524 14267164.0 191.565811 76627.664062 214.144012 574317.9375 232.105957 225048.546875 232.153976 36503520.0 232.191544 471234.8125 232.233917 685202.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346650 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-3-4-5-6-7-12-10(11(14)15)8-16-9(2)13/h10,12H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1 INCHIAUX=QAJLLCCEAVNXCE-JTQLQIEISA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346650 SCANS=3623 50.755909 197349.078125 56.047699 309855.21875 56.050339 6359542.5 57.07069 535948.9375 58.037552 268665.46875 58.065922 204382.5 60.045441 247622.5625 70.062157 381688.46875 70.065849 6827966.5 74.060623 542113.375 83.086197 258907.5625 83.098312 208857.71875 84.04496 817837.6875 85.101807 1809754.25 88.039818 8968617.0 92.550453 579940.375 100.112389 492582.28125 102.055206 2175245.25 102.128014 742175.125 103.039146 350252.03125 105.136337 219345.578125 106.050362 1043913.0 109.366783 230662.125 112.112152 322499.5625 116.070427 400283.21875 126.127777 14192967.0 131.033844 15872682.0 131.04393 505816.96875 132.70076 265395.6875 144.126373 289882.21875 144.138153 14217628.0 144.149841 489289.59375 148.060028 274263.875 154.12204 1823323.875 172.102478 1486357.375 172.132965 208451840.0 172.157471 742760.6875 172.16391 1560235.75 172.172562 590848.25 182.076981 221147.296875 185.614777 259855.03125 186.148666 16142251.0 190.143539 29129424.0 211.891281 242100.0 214.142838 1348536.25 232.10614 679733.6875 232.154007 85397624.0 232.202499 635362.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346651 PEPMASS=254.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-3-4-5-6-7-12-10(11(14)15)8-16-9(2)13/h10,12H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1 INCHIAUX=QAJLLCCEAVNXCE-JTQLQIEISA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346651 SCANS=3624 59.031078 2164.328369 66.320976 1854.53772 66.661507 1782.204102 66.699493 2087.98291 67.478439 1814.870605 74.304916 1866.187744 83.010963 16570.539062 88.599136 1968.509399 91.459923 1771.137939 92.551788 6098.538574 94.767113 1966.9823 96.435661 1897.223511 121.064423 3552.937744 128.143341 56212.824219 137.059677 2340.577637 138.124817 3313.252441 149.067215 2291.531738 151.075165 5923.612305 152.078705 15820.823242 153.016068 2475.823242 153.080551 18292.361328 166.085449 3063.804932 168.135345 3287.502197 170.189133 3001.83374 172.13295 3443.495117 180.101578 2420.365723 194.101868 2873.663574 194.115021 126125.09375 206.114883 110830.351562 206.134415 4728.722168 224.124008 2978.927979 236.07637 6243.506836 236.125397 987531.25 236.164246 47753.839844 254.108627 3024.531006 254.135956 156938.953125 254.175461 4930.585449 254.199875 19930.050781 254.257919 3495.138672 254.283188 5086.874023 END IONS BEGIN IONS TITLE=CCMSLIB00016346652 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C14H23NO/c1-2-3-4-8-11-15-12-14(16)13-9-6-5-7-10-13/h5-7,9-10,14-16H,2-4,8,11-12H2,1H3 INCHIAUX=JLSYXSVZYCGXKG-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346652 SCANS=3625 51.042801 124208.648438 55.343559 41323.253906 57.070648 62017.347656 58.662491 37752.851562 75.307541 41934.234375 85.101646 48134.101562 91.05481 44526.203125 92.549339 81375.90625 93.07061 59682.847656 103.054588 123000.890625 105.070251 1187547.0 113.793282 50435.40625 120.080879 8110459.5 134.085495 101721.101562 134.096329 4515656.5 134.10675 84097.742188 176.712769 48565.503906 202.662552 51846.269531 204.089691 89524.25 204.112167 74296.960938 204.123764 127862.101562 204.134476 381676.46875 204.1427 285069.28125 204.174469 52651088.0 204.206238 291602.5625 204.214264 368968.25 204.248672 77226.421875 222.184891 5610447.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346653 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C14H23NO/c1-2-3-4-8-11-15-12-14(16)13-9-6-5-7-10-13/h5-7,9-10,14-16H,2-4,8,11-12H2,1H3 INCHIAUX=JLSYXSVZYCGXKG-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346653 SCANS=3626 51.042809 167035.171875 51.044891 40797.464844 57.070862 125140.648438 57.644791 50021.832031 57.652039 45396.089844 65.232452 48646.457031 85.102028 105842.273438 91.054932 104403.539062 92.553177 125682.710938 103.054962 153940.734375 103.768494 54422.019531 105.07019 1738968.125 117.070259 106303.289062 120.080879 12417332.0 134.096313 6514811.0 134.107025 120418.414062 176.189484 70211.414062 198.495728 55395.210938 199.957138 58614.585938 204.090775 60180.144531 204.123352 141849.0 204.135193 490319.25 204.142838 518113.6875 204.174454 69193536.0 204.206268 299579.4375 204.214615 485192.65625 204.225555 166887.953125 222.184891 7165930.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346654 PEPMASS=226.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C8H20NO4P/c1-2-3-4-5-6-9-7-8-13-14(10,11)12/h9H,2-8H2,1H3,(H2,10,11,12) INCHIAUX=TVKKTJVRUONJHC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346654 SCANS=3627 57.070789 14214.890625 58.065941 44382.515625 70.805206 8179.358887 72.440201 6858.50293 81.28804 8346.40918 85.10186 15884.172852 90.976997 29629.056641 91.054642 10878.396484 92.549797 18685.873047 104.944702 7023.144531 115.505882 8226.15625 128.118057 21442.208984 128.123611 102113.4375 128.127548 66840.273438 128.143448 12541120.0 128.159164 76380.976562 128.163223 89217.664062 128.169067 39582.199219 128.185898 13149.112305 129.406586 9212.047852 205.162018 10136.193359 212.1017 10768.791992 226.119995 1489282.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346655 PEPMASS=248.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C8H20NO4P/c1-2-3-4-5-6-9-7-8-13-14(10,11)12/h9H,2-8H2,1H3,(H2,10,11,12) INCHIAUX=TVKKTJVRUONJHC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346655 SCANS=3628 58.065849 18969.615234 61.50436 13775.448242 63.37426 13008.164062 70.876747 15475.995117 80.867607 16664.064453 84.081413 16521.363281 92.549332 36114.0 92.554497 23178.570312 100.076248 108556.578125 101.079277 55009.925781 102.188133 14647.134766 109.355263 16134.208984 120.948029 44175.597656 120.966263 6841116.5 128.070892 31334.160156 128.143417 6662401.0 129.073395 24714.996094 130.776001 15464.883789 138.976593 165146.4375 141.963486 16478.740234 146.080811 24456.871094 150.12529 49221.644531 161.992355 20814.681641 169.178421 16303.446289 185.173019 34097.75 213.167404 181011.796875 230.19339 72599.578125 231.178101 50346.648438 248.075272 17372.205078 248.101898 877349.1875 248.128113 32976.101562 248.204727 477088.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016346656 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO6P/c1-2-3-4-5-6-10-8(9(11)12)7-16-17(13,14)15/h8,10H,2-7H2,1H3,(H,11,12)(H2,13,14,15)/t8-/m0/s1 INCHIAUX=QEFOCIAJDNKNHA-QMMMGPOBSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346656 SCANS=3629 56.047619 13207.045898 56.05035 357459.5625 57.07066 23437.113281 57.391151 6686.71582 58.065811 21494.175781 70.029747 9630.852539 70.062149 19365.5 70.06588 397415.3125 71.086082 19923.136719 72.336777 10199.59668 74.060707 20995.726562 83.086082 14710.959961 84.044998 47330.558594 84.081459 12691.952148 85.101646 64946.78125 87.887321 10142.985352 88.039818 410856.9375 88.04528 20635.962891 92.549179 14261.035156 92.554199 12982.516602 100.11245 19506.974609 102.055344 118589.765625 102.241051 8912.294922 109.248711 9125.240234 112.112427 13692.833008 112.148376 10309.020508 115.002617 8515.729492 121.064667 18117.9375 126.102409 10149.364258 126.127792 797231.5 134.654495 10751.272461 142.40155 9593.334961 154.12236 157412.65625 162.497971 10053.84668 172.076065 19669.197266 172.093506 36192.90625 172.102341 120568.898438 172.108383 101398.070312 172.132996 15929413.0 172.157501 73036.234375 172.164032 116132.335938 172.172501 41572.277344 172.198242 20671.193359 224.104202 59861.046875 235.602585 11378.155273 252.185806 31035.568359 262.626587 11210.263672 270.079254 11202.608398 270.109711 1207918.125 270.315338 78809.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346657 PEPMASS=292.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO6P/c1-2-3-4-5-6-10-8(9(11)12)7-16-17(13,14)15/h8,10H,2-7H2,1H3,(H,11,12)(H2,13,14,15)/t8-/m0/s1 INCHIAUX=QEFOCIAJDNKNHA-QMMMGPOBSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346657 SCANS=3630 54.679508 1615.29895 56.050301 2070.485596 56.11525 1537.630981 61.443378 1798.630859 63.885052 2084.939209 71.92141 1911.321411 85.67041 2144.957764 87.643944 2209.079102 91.054817 2386.115234 92.553558 3556.836914 100.960167 2375.845215 108.002243 2024.930786 120.948151 2905.033691 120.96627 410520.96875 121.065239 2548.984863 126.127853 2794.349121 128.143448 14610.735352 138.125214 8908.246094 138.976715 11259.620117 150.125351 22010.429688 156.059937 2516.513428 161.992386 4132.438965 166.120331 5589.331055 168.135986 11048.34375 172.13298 38979.066406 194.115067 540200.4375 200.117371 3944.563965 210.128204 5914.14209 212.125 3711.959229 242.388962 2258.186523 251.737885 2281.90625 292.091919 42774.050781 292.179291 6385.475586 292.226044 6869.381836 292.263123 3067.569336 END IONS BEGIN IONS TITLE=CCMSLIB00016346658 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C10H22NO6P/c1-3-4-5-6-7-11-9(10(12)13)8(2)17-18(14,15)16/h8-9,11H,3-7H2,1-2H3,(H,12,13)(H2,14,15,16)/t8-,9+/m1/s1 INCHIAUX=XCQSAWGMGLTOIZ-BDAKNGLRSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346658 SCANS=3631 56.050362 1539619.125 57.070621 203661.328125 58.065788 157966.734375 70.065849 441661.96875 72.081413 783979.25 79.267822 86948.960938 83.085999 135674.40625 84.044907 187290.953125 84.08136 138959.46875 85.096733 148589.453125 85.101723 3100537.25 88.076149 391642.5625 88.959152 91898.726562 92.548477 343788.1875 92.555107 318827.5 98.060287 365593.8125 100.112213 132947.015625 102.055328 3203036.0 110.232483 95512.5625 112.112137 371578.84375 116.062927 171426.234375 116.070778 3298382.0 122.031479 114343.625 130.122559 203835.796875 140.143204 10937773.0 140.794037 96162.898438 142.158981 836280.9375 158.153397 376892.15625 168.138062 11735422.0 186.094162 220959.796875 186.113632 852968.75 186.121872 737000.75 186.148666 126918208.0 186.176468 662290.5625 186.183197 889317.3125 186.213043 186089.953125 187.376572 144190.78125 197.146484 102811.1875 284.125183 4935626.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346659 PEPMASS=306.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C10H22NO6P/c1-3-4-5-6-7-11-9(10(12)13)8(2)17-18(14,15)16/h8-9,11H,3-7H2,1-2H3,(H,12,13)(H2,14,15,16)/t8-,9+/m1/s1 INCHIAUX=XCQSAWGMGLTOIZ-BDAKNGLRSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:2295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346659 SCANS=3632 52.03194 2452.595947 57.07082 2616.169678 80.198631 2486.241211 83.593826 2591.885498 85.101517 7592.470703 92.55394 3338.420166 94.343452 2604.967773 102.055298 8276.367188 102.886253 2427.284912 105.070213 54086.464844 116.070808 6491.769043 117.069313 3192.804443 119.464233 3215.554932 120.080933 48443.320312 120.96624 211072.765625 120.972603 3955.262939 120.975197 6911.132324 121.064957 16643.492188 133.604004 3036.588379 133.79982 2690.084717 134.096268 35868.761719 138.975998 3887.547363 140.143143 24304.486328 142.158829 21919.804688 148.074966 15188.335938 148.11203 79156.585938 149.078934 13130.259766 152.128052 3062.593018 152.140839 161395.703125 152.153519 6211.898438 162.054871 6650.902832 163.057602 10914.551758 164.140884 55059.371094 168.138245 24421.34375 169.876038 2567.557373 170.151794 5612.475098 180.135345 19974.050781 182.151428 322707.09375 186.148697 183935.890625 186.220978 9911.617188 204.065231 6782.925781 204.174637 142692.265625 204.194565 3297.595459 205.068924 14134.529297 208.089645 11737.807617 208.098969 8414.824219 208.130569 1972303.625 208.171844 13909.762695 218.190033 129778.9375 226.141327 7058.402832 249.158401 4333.676758 260.102386 5715.631836 288.268036 663157.125 288.333954 4153.65332 306.107117 188999.671875 306.186035 8543.305664 306.278625 551225.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346660 PEPMASS=346.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C15H24NO6P/c1-2-3-4-5-10-16-14(15(17)18)11-12-6-8-13(9-7-12)22-23(19,20)21/h6-9,14,16H,2-5,10-11H2,1H3,(H,17,18)(H2,19,20,21)/t14-/m0/s1 INCHIAUX=DOAYMERRNZJVEX-AWEZNQCLSA-N PUBMED=Hexanal_Amine_batch3_P3_A10.mzML:scan:2190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346660 SCANS=3633 52.119469 1814.343384 57.096489 2115.463379 60.118259 2083.47876 61.15633 2522.398193 68.081047 1946.557739 75.03273 2516.911133 80.476807 2145.935791 86.428093 2544.445312 92.549217 4054.503174 92.554893 5662.991211 102.128082 16491.414062 117.057838 3187.546143 118.065109 14713.919922 122.865257 2457.668945 136.075302 8886.391602 140.371231 2617.528809 158.118118 3414.037842 164.247269 2399.764404 199.001175 3746.211426 199.01532 152957.1875 199.034103 5751.23877 201.03125 20061.105469 203.010254 14305.19043 216.041824 264596.78125 217.025787 44536.992188 220.169449 58920.351562 227.009323 10506.719727 230.057602 27033.917969 234.052612 5905.075195 245.020264 18754.6875 262.048279 8729.419922 263.031128 3837.536621 266.174469 5980.691406 300.135529 722133.5625 328.132507 3552.57251 346.140839 542795.5 357.641144 2954.959229 362.194092 2654.872803 END IONS BEGIN IONS TITLE=CCMSLIB00016346661 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-5-6-7-8-11-10(2,3)9(12)13/h11H,4-8H2,1-3H3,(H,12,13) INCHIAUX=RSOQQZWHSUZFDF-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346661 SCANS=3634 51.40324 4792.263672 57.070728 26889.261719 58.06332 11030.969727 58.06596 118065.125 64.558487 5230.717285 73.065536 18838.990234 74.097054 6237.79248 75.026894 19784.910156 75.276093 6866.770508 85.101669 58400.824219 86.060593 387590.09375 87.038902 7395.794922 87.044579 554550.6875 92.553146 7479.630371 97.683167 5917.015137 101.061722 5641.288086 102.122673 6109.773926 102.128036 296378.46875 102.134857 13060.546875 104.071007 78073.875 115.094963 6692.212402 128.143433 40110.472656 129.127121 15788.164062 142.129654 8288.972656 142.135605 28603.056641 142.15892 4851262.5 142.182266 31134.058594 143.089294 10118.905273 161.796921 6131.370117 162.700592 6767.469727 170.139343 10398.756836 170.153763 210787.609375 170.167664 5975.217285 188.12825 42191.503906 188.134125 10594.368164 188.149689 162849.359375 188.164215 5727796.5 188.200333 164503.09375 188.22821 46930.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016346662 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-5-6-7-8-11-10(2,3)9(12)13/h11H,4-8H2,1-3H3,(H,12,13) INCHIAUX=RSOQQZWHSUZFDF-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346662 SCANS=3635 50.6856 35658.296875 52.637058 34731.917969 54.643318 39910.085938 57.070782 182670.765625 58.065941 1322942.25 58.068249 41134.144531 59.050091 70813.1875 66.402992 40202.617188 85.101753 280818.4375 92.553192 142222.21875 93.315033 43558.53125 97.790489 42332.425781 102.128067 487064.15625 104.070847 995088.875 115.07959 44418.0625 129.291031 51487.503906 142.115845 100402.921875 142.158905 57671232.0 142.176819 353920.90625 142.182037 364574.125 142.189056 138773.125 142.19455 70019.195312 142.280563 52153.304688 170.153687 69585.078125 183.75592 52624.582031 188.1642 44047564.0 188.199432 401303.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016346663 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C12H23NO2/c1-2-3-4-7-10-13-12(11(14)15)8-5-6-9-12/h13H,2-10H2,1H3,(H,14,15) INCHIAUX=IVVUWXDLMBWXDE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346663 SCANS=3636 53.5443 97567.914062 57.070721 113962.085938 58.186069 32388.988281 59.677639 33845.242188 62.931171 42544.445312 63.341728 31952.759766 65.605637 42446.34375 67.054771 229716.03125 67.548813 36976.707031 84.076332 63330.960938 84.081306 1523069.125 84.085342 24078.970703 85.101707 227207.078125 90.096382 32841.929688 92.55127 174717.90625 98.096657 61727.824219 98.287277 37439.015625 102.1175 42587.84375 102.121513 85578.4375 102.128014 1605038.0 102.134842 75427.25 113.059647 47611.972656 130.085983 317964.4375 168.118744 78939.117188 168.135818 177867.15625 168.144516 471400.59375 168.150787 225122.78125 168.174438 75430200.0 168.197891 551628.4375 168.204147 574624.0625 168.212006 173239.515625 168.22081 84898.9375 168.23851 83589.757812 196.169373 511728.6875 214.179764 50315668.0 214.222427 332490.625 214.251541 464063.96875 214.272263 55882.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016346664 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C12H23NO2/c1-2-3-4-7-10-13-12(11(14)15)8-5-6-9-12/h13H,2-10H2,1H3,(H,14,15) INCHIAUX=IVVUWXDLMBWXDE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346664 SCANS=3637 53.54414 39290.613281 57.07074 28797.234375 67.054817 109366.554688 68.088837 17688.507812 75.005997 15736.648438 84.081329 515439.875 85.101753 76395.882812 87.134117 18226.378906 92.551567 70957.71875 95.049721 36939.273438 102.121567 29494.636719 102.128029 459976.75 109.018501 18300.193359 112.075989 20077.914062 130.086502 115878.210938 130.158646 37460.792969 168.136002 62448.628906 168.14444 178476.171875 168.151627 105093.460938 168.174423 25416468.0 168.203995 178780.796875 168.220505 31820.554688 168.230042 17989.183594 168.237198 27454.203125 176.746002 19537.328125 196.169785 163753.421875 214.125671 30511.287109 214.136459 115662.820312 214.179749 17538826.0 214.22226 95699.335938 214.23735 29333.759766 214.251617 817506.6875 214.268799 25961.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016346665 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C12H23NO2/c1-2-3-4-7-10-13-12(11(14)15)8-5-6-9-12/h13H,2-10H2,1H3,(H,14,15) INCHIAUX=IVVUWXDLMBWXDE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346665 SCANS=3638 53.544361 36980.511719 54.034939 18442.673828 57.070751 52638.496094 57.24649 17014.529297 59.521099 15755.713867 63.022861 19160.654297 67.05481 119344.890625 71.063087 15880.238281 75.893402 15779.583984 78.107117 16896.654297 84.07621 40682.847656 84.081284 777178.5 85.101677 127014.460938 92.551643 90069.601562 95.04953 30779.710938 98.096802 42990.953125 99.969727 17590.931641 102.128036 618727.8125 102.134857 40391.738281 114.091721 96930.046875 128.143234 29370.546875 130.085876 130839.875 156.174881 48246.515625 168.136002 96555.882812 168.144684 241024.953125 168.151413 179935.71875 168.174438 33586356.0 168.198212 176651.75 168.204346 197123.265625 168.213058 76150.34375 168.230637 31185.765625 196.169586 224815.421875 211.701004 22388.71875 214.137802 116436.273438 214.146423 149020.84375 214.179764 21431962.0 214.213486 135895.078125 214.221436 87760.21875 214.250748 558834.125 215.212189 119708.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016346666 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-2-3-4-5-6-10-8(7-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12) INCHIAUX=JUOWROINLGGCCI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346666 SCANS=3639 51.52948 16405.472656 56.050381 16803.71875 57.070728 133846.46875 58.99292 15403.859375 58.995831 234282.078125 59.516689 5817.408203 59.57819 6215.453125 70.065773 25372.837891 72.081573 10896.053711 76.022186 167221.234375 81.671623 7748.541992 85.101753 366643.6875 85.214127 6634.627441 86.99044 750362.9375 88.039833 35397.671875 90.037666 151528.890625 92.549507 8652.164062 92.554321 13410.610352 97.046898 7416.338379 102.055222 10206.227539 102.114433 20096.419922 102.117142 21150.25 102.128059 3335999.25 105.000771 1104367.125 105.070251 19910.875 114.127937 520798.0625 118.251312 8064.321777 122.027031 175999.859375 123.010902 11719.330078 126.127808 34214.734375 128.143448 80210.015625 134.099579 84069.773438 142.158936 566069.75 143.16214 20672.212891 144.174576 22615.833984 160.087952 39630.097656 160.093155 33672.402344 160.11525 5042205.5 160.137405 21388.435547 160.142944 31832.513672 166.261856 7727.147461 172.117889 18185.498047 172.132904 561189.5625 186.221375 35667.996094 188.109894 17438.394531 198.221558 123198.054688 199.223846 8184.135254 206.080811 40411.84375 206.089355 38764.164062 206.120667 6775815.0 206.162048 37682.808594 206.17305 38572.070312 206.186111 16096.986328 206.237213 135516.28125 206.739014 32218.230469 226.252594 351041.75 226.772842 8171.82666 227.255249 26624.056641 END IONS BEGIN IONS TITLE=CCMSLIB00016346667 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-2-3-4-5-6-10-8(7-13)9(11)12/h8,10,13H,2-7H2,1H3,(H,11,12) INCHIAUX=JUOWROINLGGCCI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346667 SCANS=3640 51.364948 4473.00293 51.529541 7252.312012 56.050419 13287.053711 57.07077 32727.291016 58.135609 4473.47998 58.995811 117213.789062 59.484539 4739.745605 60.633381 4589.892578 70.065857 11626.896484 70.261513 4849.936035 71.340599 5121.349121 74.088402 5461.685547 76.022171 63418.980469 85.101723 159435.9375 85.10675 10876.665039 86.984917 11245.890625 86.99041 331389.5625 88.03981 12038.15625 89.165573 5616.999023 90.037697 69219.375 91.115181 5925.594238 92.550247 8144.108887 93.725761 4900.467285 95.549713 6027.359375 102.128029 1563177.75 105.00074 470646.09375 105.190758 6546.029297 107.033813 5168.310059 109.076424 10760.250977 113.086578 7606.234375 114.121628 3669.050537 114.127838 244546.90625 114.54792 5647.082031 118.032173 7650.727051 122.027061 93545.414062 123.011627 6942.333008 126.12767 20178.521484 134.099609 30915.894531 160.087723 17865.617188 160.115189 2260161.0 160.142838 15954.702148 172.117874 8585.030273 172.132828 236077.296875 179.097458 5927.619629 188.984131 32938.203125 206.010635 19291.134766 206.080139 22367.054688 206.120575 3363635.75 206.162872 52317.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016346668 PEPMASS=325.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4S2/c1-2-3-4-5-6-14-10(12(17)18)8-20-19-7-9(13)11(15)16/h9-10,14H,2-8,13H2,1H3,(H,15,16)(H,17,18)/t9-,10?/m0/s1 INCHIAUX=IPPMHZSIZQLREX-RGURZIINSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346668 SCANS=3641 51.025391 5850.111816 60.044418 2355.678711 62.006641 13921.726562 66.561531 2545.327637 71.982628 4805.111816 74.006447 7279.717773 74.024208 15287.1875 76.021553 2467.560547 80.760071 2638.016602 81.070038 2412.611816 85.018921 3687.926758 85.101608 8912.724609 86.015083 6177.803223 88.021919 10396.454102 88.034668 4985.327148 88.039787 88740.359375 90.97718 13240.416016 92.55426 7583.126465 100.112289 12450.90918 100.804703 3324.254639 102.128021 40363.910156 115.057159 3943.60083 120.011452 71843.578125 122.026619 4460.026855 126.127563 10528.475586 128.143463 4713.539551 130.59848 2564.561768 131.2948 2408.592529 132.084305 3046.254883 151.983124 75987.734375 153.998749 10017.290039 158.086182 3468.11084 158.099518 147061.203125 158.117233 322244.1875 158.964096 7249.167969 172.117523 4658.087891 172.132828 123847.359375 172.320923 2887.03833 174.04985 354182.15625 175.053955 4534.421387 176.109756 7928.262695 178.787094 2695.874023 187.077789 5299.545898 192.086685 4393.292969 204.054169 6340.385254 204.065399 22217.501953 204.073349 21452.134766 204.104965 2955416.5 204.136902 13814.163086 204.144775 20498.390625 204.156448 6392.852051 205.9935 3508.362061 206.121033 13167.8125 207.956085 9496.140625 221.989761 3216.830811 224.004333 6373.779297 236.076691 10039.749023 238.092316 73165.453125 279.12149 4589.313477 325.124359 489421.46875 325.26825 5057.616211 END IONS BEGIN IONS TITLE=CCMSLIB00016346669 PEPMASS=347.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4S2/c1-2-3-4-5-6-14-10(12(17)18)8-20-19-7-9(13)11(15)16/h9-10,14H,2-8,13H2,1H3,(H,15,16)(H,17,18)/t9-,10?/m0/s1 INCHIAUX=IPPMHZSIZQLREX-RGURZIINSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346669 SCANS=3642 59.235519 1887.057007 62.632462 1773.386108 63.460831 2055.284912 63.708679 1891.499023 71.105453 2248.624023 71.98275 22799.683594 75.147987 1955.700928 82.266296 1981.055298 82.521896 2176.218262 85.018982 17567.142578 86.015404 37541.621094 86.775917 2245.10791 90.977112 71147.789062 92.552162 2706.138184 95.010696 8728.65918 119.275383 2423.453369 126.982063 5134.10791 128.143448 28404.626953 131.531189 2415.574219 141.993149 75665.554688 144.008865 14369.436523 148.03389 3511.877197 150.124969 6997.786621 158.116791 4302.024414 158.963913 25975.84375 173.965485 6630.802734 174.049911 6967.29541 175.053452 7636.118652 175.980789 252581.859375 180.099457 17866.300781 182.096817 3733.290771 194.114868 41459.183594 199.980133 6979.331543 204.104904 7086.724609 207.956345 32602.695312 208.076645 3165.845947 217.991577 6967.984375 221.9879 2942.858398 223.213074 2618.802002 226.070206 2770.025635 226.0867 143909.078125 226.10936 5079.665039 227.975174 4386.556641 228.10228 38000.382812 231.545914 2389.000488 236.078156 3190.203125 245.986511 9048.53125 258.05896 5697.761719 259.066193 3871.158203 260.074493 35133.410156 302.084015 3472.64502 315.671753 2989.984375 347.106232 726859.1875 347.249603 4510.347168 367.398438 2663.45874 END IONS BEGIN IONS TITLE=CCMSLIB00016346670 PEPMASS=325.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4S2/c1-2-3-4-5-6-14-10(12(17)18)8-20-19-7-9(13)11(15)16/h9-10,14H,2-8,13H2,1H3,(H,15,16)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=IPPMHZSIZQLREX-AXDSSHIGSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346670 SCANS=3643 51.025391 5850.111816 60.044418 2355.678711 62.006641 13921.726562 66.561531 2545.327637 71.982628 4805.111816 74.006447 7279.717773 74.024208 15287.1875 76.021553 2467.560547 80.760071 2638.016602 81.070038 2412.611816 85.018921 3687.926758 85.101608 8912.724609 86.015083 6177.803223 88.021919 10396.454102 88.034668 4985.327148 88.039787 88740.359375 90.97718 13240.416016 92.55426 7583.126465 100.112289 12450.90918 100.804703 3324.254639 102.128021 40363.910156 115.057159 3943.60083 120.011452 71843.578125 122.026619 4460.026855 126.127563 10528.475586 128.143463 4713.539551 130.59848 2564.561768 131.2948 2408.592529 132.084305 3046.254883 151.983124 75987.734375 153.998749 10017.290039 158.086182 3468.11084 158.099518 147061.203125 158.117233 322244.1875 158.964096 7249.167969 172.117523 4658.087891 172.132828 123847.359375 172.320923 2887.03833 174.04985 354182.15625 175.053955 4534.421387 176.109756 7928.262695 178.787094 2695.874023 187.077789 5299.545898 192.086685 4393.292969 204.054169 6340.385254 204.065399 22217.501953 204.073349 21452.134766 204.104965 2955416.5 204.136902 13814.163086 204.144775 20498.390625 204.156448 6392.852051 205.9935 3508.362061 206.121033 13167.8125 207.956085 9496.140625 221.989761 3216.830811 224.004333 6373.779297 236.076691 10039.749023 238.092316 73165.453125 279.12149 4589.313477 325.124359 489421.46875 325.26825 5057.616211 END IONS BEGIN IONS TITLE=CCMSLIB00016346671 PEPMASS=347.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4S2/c1-2-3-4-5-6-14-10(12(17)18)8-20-19-7-9(13)11(15)16/h9-10,14H,2-8,13H2,1H3,(H,15,16)(H,17,18)/t9?,10-/m0/s1 INCHIAUX=IPPMHZSIZQLREX-AXDSSHIGSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346671 SCANS=3644 59.235519 1887.057007 62.632462 1773.386108 63.460831 2055.284912 63.708679 1891.499023 71.105453 2248.624023 71.98275 22799.683594 75.147987 1955.700928 82.266296 1981.055298 82.521896 2176.218262 85.018982 17567.142578 86.015404 37541.621094 86.775917 2245.10791 90.977112 71147.789062 92.552162 2706.138184 95.010696 8728.65918 119.275383 2423.453369 126.982063 5134.10791 128.143448 28404.626953 131.531189 2415.574219 141.993149 75665.554688 144.008865 14369.436523 148.03389 3511.877197 150.124969 6997.786621 158.116791 4302.024414 158.963913 25975.84375 173.965485 6630.802734 174.049911 6967.29541 175.053452 7636.118652 175.980789 252581.859375 180.099457 17866.300781 182.096817 3733.290771 194.114868 41459.183594 199.980133 6979.331543 204.104904 7086.724609 207.956345 32602.695312 208.076645 3165.845947 217.991577 6967.984375 221.9879 2942.858398 223.213074 2618.802002 226.070206 2770.025635 226.0867 143909.078125 226.10936 5079.665039 227.975174 4386.556641 228.10228 38000.382812 231.545914 2389.000488 236.078156 3190.203125 245.986511 9048.53125 258.05896 5697.761719 259.066193 3871.158203 260.074493 35133.410156 302.084015 3472.64502 315.671753 2989.984375 347.106232 726859.1875 347.249603 4510.347168 367.398438 2663.45874 END IONS BEGIN IONS TITLE=CCMSLIB00016346672 PEPMASS=159.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCN INCHI=InChI=1S/C9H22N2/c1-2-3-4-5-8-11-9-6-7-10/h11H,2-10H2,1H3 INCHIAUX=UUWPMNGNEAEOIR-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346672 SCANS=3645 57.058319 11191.087891 58.063 21227.023438 58.065948 560829.5 72.081459 12176.851562 90.97702 80181.085938 92.548767 24159.302734 92.555008 24007.677734 102.128166 36549.34375 105.275436 8322.518555 114.127892 309762.96875 121.930542 9306.071289 127.723106 9983.977539 142.135864 43094.726562 142.15889 7463844.5 142.188156 13046.003906 159.185349 3714141.0 159.212799 27441.734375 168.9534 10311.819336 END IONS BEGIN IONS TITLE=CCMSLIB00016346673 PEPMASS=159.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCN INCHI=InChI=1S/C9H22N2/c1-2-3-4-5-8-11-9-6-7-10/h11H,2-10H2,1H3 INCHIAUX=UUWPMNGNEAEOIR-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346673 SCANS=3646 57.058399 45623.695312 57.490509 15235.618164 58.06596 2910023.25 70.066277 69940.84375 72.081429 35261.4375 82.427917 17701.052734 90.977112 1144381.375 91.602386 24438.839844 92.550743 83248.09375 96.973686 17010.449219 97.995338 20398.431641 102.128067 257382.84375 114.127861 1822043.75 114.139664 26630.638672 128.143219 35834.957031 136.792023 22269.90625 142.135361 267274.875 142.140442 169642.65625 142.158905 41851064.0 142.17688 257792.328125 142.181885 234864.390625 142.188843 112422.507812 142.202042 45608.539062 142.206802 21721.548828 159.157837 146056.90625 159.163223 81887.625 159.185349 19949122.0 159.20694 130516.445312 159.21254 146483.421875 159.220474 56445.5 161.516449 19003.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016346674 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-4-5-6-7-10-17-12(13(19)20)9-8-11-18-14(15-2)16-3/h12,17H,4-11H2,1-3H3,(H,19,20)(H2,15,16,18)/t12-/m0/s1 INCHIAUX=HOKFLIYQELEXCE-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346674 SCANS=3647 50.040501 108956.515625 54.98085 63366.613281 56.351521 58216.863281 57.299301 81872.734375 57.45327 62210.667969 58.73193 62660.859375 66.447762 61697.40625 70.062698 95309.109375 70.065826 3986787.0 70.956413 56925.96875 71.049767 100948.742188 71.061089 956214.875 71.809677 177810.140625 72.04525 64456.558594 72.081497 1638562.0 84.081223 235038.71875 84.680161 65779.015625 87.079559 81279.617188 88.076469 120816.601562 88.087448 19296186.0 92.549744 282308.3125 92.555557 168514.578125 97.076393 685567.9375 98.060333 541050.3125 102.12809 905443.5 113.071167 2110720.75 114.128036 169359.421875 115.110977 135871.0625 116.070923 881244.1875 128.070648 206291.21875 140.117889 384513.78125 141.065323 117066.648438 141.102066 1565695.625 142.122482 82700.242188 142.133759 2426078.5 146.566269 68956.507812 154.158829 16217454.0 155.081375 183462.140625 156.174545 29932596.0 158.128601 18325720.0 168.1129 222843.21875 172.169647 218832.265625 181.169662 540975.25 182.154037 347170.78125 186.123474 1254374.375 196.180344 164020.28125 197.165146 611014.875 198.148499 138514.71875 198.196259 5533339.5 199.180222 4594384.5 199.198853 174747.15625 200.125778 287580.875 200.164246 39753564.0 200.20282 300185.46875 217.190536 282754.875 225.159393 319397.875 241.238647 148996.5625 242.185837 7431850.5 243.253769 1377154.875 255.750656 65313.519531 269.233429 681558.4375 269.25885 135255.984375 287.140198 132279.734375 287.177246 570426.0 287.189819 329868.78125 287.243622 82149352.0 287.296173 596288.625 287.309479 630996.0625 287.328339 201118.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346675 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-4-5-6-7-10-17-12(13(19)20)9-8-11-18-14(15-2)16-3/h12,17H,4-11H2,1-3H3,(H,19,20)(H2,15,16,18)/t12-/m0/s1 INCHIAUX=HOKFLIYQELEXCE-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346675 SCANS=3648 64.445877 45371.203125 66.953346 35274.4375 70.062019 57232.066406 70.065849 1292824.0 71.049843 46596.6875 71.061043 327706.5 71.809883 63152.601562 72.045341 47174.390625 72.081444 495896.71875 82.694656 32954.441406 84.081108 71933.398438 88.08744 6772536.5 90.2388 37291.554688 92.244453 34588.089844 92.549507 53300.609375 97.076508 211609.71875 98.060333 119363.703125 100.112297 47182.746094 101.041924 53454.300781 102.127876 271613.40625 103.299133 39393.253906 113.071159 735275.0625 114.127853 307969.9375 115.110764 50339.476562 115.131126 373173.09375 116.070847 249453.890625 116.135033 60269.664062 117.138924 207288.015625 118.142342 212966.0625 128.592651 40407.363281 129.138321 110665.921875 130.142258 144874.40625 131.145142 39619.808594 135.871628 36814.078125 140.117691 192014.0625 141.064819 44820.113281 141.102386 402150.65625 142.133759 813064.875 154.158829 5450437.0 156.1745 10651126.0 158.128586 6531824.0 168.112579 51602.945312 171.799011 40068.683594 181.16951 232831.578125 182.153778 142082.109375 184.206085 99987.007812 185.209167 533203.375 186.12442 369769.78125 186.212463 351656.78125 197.164597 176298.90625 198.149094 49278.917969 198.177612 72820.46875 198.196243 1816750.75 199.16098 49145.957031 199.166122 33537.644531 199.180237 1760342.5 200.164215 13829871.0 200.216965 63708.144531 201.230209 216347.484375 202.235519 1047882.0625 203.239227 783913.0625 209.89888 41901.777344 217.190781 126332.609375 225.159119 94812.648438 234.206345 38023.96875 242.185837 2741003.75 242.214432 44485.148438 242.223572 86742.765625 243.253937 594187.4375 269.233215 301818.9375 287.158112 71531.96875 287.17746 199920.359375 287.190125 149165.875 287.243591 30908428.0 287.29657 192071.40625 287.331726 4427567.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346676 PEPMASS=309.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-4-5-6-7-10-17-12(13(19)20)9-8-11-18-14(15-2)16-3/h12,17H,4-11H2,1-3H3,(H,19,20)(H2,15,16,18)/t12-/m0/s1 INCHIAUX=HOKFLIYQELEXCE-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346676 SCANS=3649 68.285942 1896.055664 78.77195 1994.130249 92.551033 3108.05957 97.076157 4514.617188 110.069077 3873.783691 131.011398 2000.450806 135.052551 3675.245117 149.496506 2224.2771 154.158722 2161.351318 162.325272 2362.746582 176.140549 13047.285156 190.0952 11569.701172 199.225357 2896.60083 208.105453 2948.719727 219.146301 5342.881836 221.141769 3755.008301 221.162094 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SPECTRUMID=CCMSLIB00016346677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346677 SCANS=3650 50.040501 108956.515625 54.98085 63366.613281 56.351521 58216.863281 57.299301 81872.734375 57.45327 62210.667969 58.73193 62660.859375 66.447762 61697.40625 70.062698 95309.109375 70.065826 3986787.0 70.956413 56925.96875 71.049767 100948.742188 71.061089 956214.875 71.809677 177810.140625 72.04525 64456.558594 72.081497 1638562.0 84.081223 235038.71875 84.680161 65779.015625 87.079559 81279.617188 88.076469 120816.601562 88.087448 19296186.0 92.549744 282308.3125 92.555557 168514.578125 97.076393 685567.9375 98.060333 541050.3125 102.12809 905443.5 113.071167 2110720.75 114.128036 169359.421875 115.110977 135871.0625 116.070923 881244.1875 128.070648 206291.21875 140.117889 384513.78125 141.065323 117066.648438 141.102066 1565695.625 142.122482 82700.242188 142.133759 2426078.5 146.566269 68956.507812 154.158829 16217454.0 155.081375 183462.140625 156.174545 29932596.0 158.128601 18325720.0 168.1129 222843.21875 172.169647 218832.265625 181.169662 540975.25 182.154037 347170.78125 186.123474 1254374.375 196.180344 164020.28125 197.165146 611014.875 198.148499 138514.71875 198.196259 5533339.5 199.180222 4594384.5 199.198853 174747.15625 200.125778 287580.875 200.164246 39753564.0 200.20282 300185.46875 217.190536 282754.875 225.159393 319397.875 241.238647 148996.5625 242.185837 7431850.5 243.253769 1377154.875 255.750656 65313.519531 269.233429 681558.4375 269.25885 135255.984375 287.140198 132279.734375 287.177246 570426.0 287.189819 329868.78125 287.243622 82149352.0 287.296173 596288.625 287.309479 630996.0625 287.328339 201118.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346678 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C14H30N4O2/c1-4-5-6-7-11-18(3)14(16-2)17-10-8-9-12(15)13(19)20/h12H,4-11,15H2,1-3H3,(H,16,17)(H,19,20)/t12-/m0/s1 INCHIAUX=VETKRMSQJWCONY-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346678 SCANS=3651 64.445877 45371.203125 66.953346 35274.4375 70.062019 57232.066406 70.065849 1292824.0 71.049843 46596.6875 71.061043 327706.5 71.809883 63152.601562 72.045341 47174.390625 72.081444 495896.71875 82.694656 32954.441406 84.081108 71933.398438 88.08744 6772536.5 90.2388 37291.554688 92.244453 34588.089844 92.549507 53300.609375 97.076508 211609.71875 98.060333 119363.703125 100.112297 47182.746094 101.041924 53454.300781 102.127876 271613.40625 103.299133 39393.253906 113.071159 735275.0625 114.127853 307969.9375 115.110764 50339.476562 115.131126 373173.09375 116.070847 249453.890625 116.135033 60269.664062 117.138924 207288.015625 118.142342 212966.0625 128.592651 40407.363281 129.138321 110665.921875 130.142258 144874.40625 131.145142 39619.808594 135.871628 36814.078125 140.117691 192014.0625 141.064819 44820.113281 141.102386 402150.65625 142.133759 813064.875 154.158829 5450437.0 156.1745 10651126.0 158.128586 6531824.0 168.112579 51602.945312 171.799011 40068.683594 181.16951 232831.578125 182.153778 142082.109375 184.206085 99987.007812 185.209167 533203.375 186.12442 369769.78125 186.212463 351656.78125 197.164597 176298.90625 198.149094 49278.917969 198.177612 72820.46875 198.196243 1816750.75 199.16098 49145.957031 199.166122 33537.644531 199.180237 1760342.5 200.164215 13829871.0 200.216965 63708.144531 201.230209 216347.484375 202.235519 1047882.0625 203.239227 783913.0625 209.89888 41901.777344 217.190781 126332.609375 225.159119 94812.648438 234.206345 38023.96875 242.185837 2741003.75 242.214432 44485.148438 242.223572 86742.765625 243.253937 594187.4375 269.233215 301818.9375 287.158112 71531.96875 287.17746 199920.359375 287.190125 149165.875 287.243591 30908428.0 287.29657 192071.40625 287.331726 4427567.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346679 PEPMASS=309.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C14H30N4O2/c1-4-5-6-7-11-18(3)14(16-2)17-10-8-9-12(15)13(19)20/h12H,4-11,15H2,1-3H3,(H,16,17)(H,19,20)/t12-/m0/s1 INCHIAUX=VETKRMSQJWCONY-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346679 SCANS=3652 68.285942 1896.055664 78.77195 1994.130249 92.551033 3108.05957 97.076157 4514.617188 110.069077 3873.783691 131.011398 2000.450806 135.052551 3675.245117 149.496506 2224.2771 154.158722 2161.351318 162.325272 2362.746582 176.140549 13047.285156 190.0952 11569.701172 199.225357 2896.60083 208.105453 2948.719727 219.146301 5342.881836 221.141769 3755.008301 221.162094 53479.464844 222.146088 268496.46875 239.17186 2334.333496 246.157364 8628.011719 264.167725 102092.609375 264.19635 3431.061523 268.094635 45119.816406 268.246124 8403.304688 291.214844 90371.953125 292.199646 3527.138184 309.133575 3393.819336 309.188507 4351.39502 309.225372 157870.34375 309.271149 33425.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016346680 PEPMASS=335.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-2-3-4-5-8-15-10(13(18)19)6-7-12(17)16-11(9-22)14(20)21/h10-11,15,22H,2-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BCXKKNJEALTQIY-QWRGUYRKSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346680 SCANS=3653 50.210129 5334.524414 51.167728 5068.869141 53.535141 16277.447266 54.148048 5812.454102 55.915981 6346.241699 56.05043 7766.179688 57.070801 13356.049805 58.996029 13557.408203 59.31036 6717.661621 70.065804 12041.496094 70.128822 7456.305664 76.022293 45680.863281 76.025757 7531.129395 81.655998 7328.625 83.789017 9430.09082 84.039787 20030.302734 84.044937 749179.75 84.048729 16043.453125 84.050087 20308.308594 85.028908 40201.050781 85.101677 21823.976562 86.990479 48748.210938 87.395599 7260.964355 88.039963 8165.210938 92.547867 18606.349609 92.554291 37306.710938 93.613274 6963.533203 95.415123 6937.570801 98.060402 737303.125 102.055161 59577.597656 102.128014 50824.355469 105.000679 91454.796875 116.07058 14852.848633 122.027092 247443.71875 130.029861 18043.337891 130.04982 2893698.25 131.048889 21085.734375 140.143188 219383.984375 142.031998 491984.5 168.10878 24438.136719 168.138062 3870308.0 170.026901 31363.648438 186.14859 1154311.0 188.002396 11013.912109 188.037369 1471148.125 214.088394 20553.925781 214.100525 53912.453125 214.11026 34875.109375 214.143387 7280820.0 214.177521 42787.910156 214.186218 47230.703125 216.032211 157453.078125 232.154053 198603.421875 233.994705 14826.410156 234.042664 2485176.0 271.148315 37276.019531 289.157471 763198.625 317.152313 650600.0625 335.07962 29290.599609 335.162781 4623319.0 335.228973 22503.828125 335.24588 29920.822266 END IONS BEGIN IONS TITLE=CCMSLIB00016346681 PEPMASS=357.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O5S/c1-2-3-4-5-8-15-10(13(18)19)6-7-12(17)16-11(9-22)14(20)21/h10-11,15,22H,2-9H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=BCXKKNJEALTQIY-QWRGUYRKSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346681 SCANS=3654 54.24826 2846.992188 54.305599 2571.757324 59.030369 3606.99585 61.963539 3032.13623 63.35223 2450.018799 72.081268 10205.881836 84.081337 19928.003906 89.284668 5758.259277 97.101723 2834.619141 109.07592 6226.061523 110.021439 5243.198242 112.718193 2877.935547 114.091469 6940.736816 114.127998 5058.631836 121.056503 5420.192383 121.064827 78410.0625 130.049576 10275.836914 131.117584 13393.727539 137.020599 3342.484131 142.158539 5702.78125 144.00882 288303.53125 150.05246 10893.739258 152.081573 62375.066406 153.015182 3160.72583 156.1745 584472.1875 168.138428 5257.410645 172.16954 4239.990234 178.046768 5464.353027 192.135895 23195.056641 208.130508 22743.712891 210.019348 28099.818359 212.035233 14377.520508 214.143417 27136.8125 220.130295 7267.26416 228.029526 44576.867188 235.140793 8334.881836 236.125305 1300841.375 238.013947 12999.632812 238.252426 42898.164062 239.175903 7495.433105 254.135773 91888.476562 254.162491 4375.479004 255.99678 4379.317383 256.024567 172848.296875 256.052338 4988.02832 256.26297 229154.875 261.157532 12035.306641 268.298676 8486.834961 277.151642 35507.074219 286.309448 19922.599609 295.144562 6440.09082 305.146698 9826.451172 321.12384 7352.613281 323.156067 16820.414062 331.72049 3286.355469 339.090302 3195.014893 339.134247 255691.953125 357.052887 15306.866211 357.071045 11063.242188 357.144684 2158331.75 357.218048 10723.916992 357.236847 16760.033203 357.349609 9193.567383 357.383087 292153.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346682 PEPMASS=264.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H25NO5/c1-2-3-4-5-6-13-9(7-14)11(17)12(18)10(16)8-15/h7,9-13,15-18H,2-6,8H2,1H3/t9-,10+,11+,12+/m0/s1 INCHIAUX=JMOCWOYRIKUIDQ-IRCOFANPSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346682 SCANS=3655 53.38781 211964.0 57.070721 486996.25 58.84716 295896.90625 60.045158 656482.1875 61.54118 847585.125 69.03418 972945.5 70.065811 496704.875 72.04509 4504093.0 74.060822 790127.4375 78.7808 241904.9375 81.033974 495175.9375 83.049294 320686.125 84.044891 1302247.125 85.028862 3042795.0 85.101784 2313750.5 86.060608 2429515.75 92.550957 933145.9375 96.044991 433677.46875 97.028793 1022350.3125 98.060417 1144715.125 99.044327 542290.4375 100.112396 1236341.375 102.127937 4137139.5 107.815224 252527.625 108.044746 397271.4375 109.028214 265888.96875 112.076019 364774.34375 112.112267 564281.25 114.054764 569220.875 114.127907 5883716.0 115.038689 418511.875 126.055092 1655801.5 127.038803 1446576.0 128.061371 284410.6875 128.070358 506423.34375 128.14299 1351095.5 130.122147 404655.65625 136.111435 331171.5 140.070328 503996.25 140.143158 4824001.0 142.122665 2546713.5 144.065277 1214404.5 144.126129 552881.4375 144.138077 27729664.0 152.143372 1117913.0 154.122711 1003940.4375 154.158478 846983.4375 156.138107 55085968.0 158.0811 1176925.875 158.153732 302078.5 162.075531 862841.9375 164.143265 1033207.125 168.126144 312272.875 168.137985 12527707.0 170.15358 2184170.25 172.132812 980640.4375 174.148346 987473.5625 176.091415 1918641.0 180.12175 480174.375 180.138016 10885819.0 181.145538 661025.125 182.153809 4398345.5 184.132904 825989.4375 186.148178 2794677.25 192.138245 971367.125 198.148331 3503989.75 200.16423 2178515.0 210.14856 7530145.0 216.159317 487442.71875 228.159027 28764164.0 246.102203 806109.9375 246.11705 2355919.0 246.12764 2144028.25 246.16954 351649024.0 246.210663 1755161.875 246.222656 2357409.5 264.179993 69361376.0 264.238251 434255.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016346683 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-17-11(16(24)25)6-7-13(20)19-12(10-26)15(23)18-9-14(21)22/h11-12,17,26H,2-10H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25) INCHIAUX=XRTYHONWQWOLPI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346683 SCANS=3656 53.53508 14563.130859 55.019058 5736.584961 57.0709 6701.794434 58.995651 29614.761719 65.710121 5563.660645 70.619362 6810.19873 75.841881 6069.96582 76.022202 474744.75 76.025787 5551.211914 76.039917 23881.873047 82.382561 5596.987793 84.044937 562617.5625 84.048683 11515.861328 85.028908 5816.08252 85.101807 11400.875 86.990677 19182.546875 88.022369 10938.519531 92.548248 25534.226562 92.554832 29526.134766 98.054253 12031.628906 98.06041 193636.875 98.149117 5415.979004 102.055237 10588.511719 102.128151 82529.90625 113.30098 6924.944336 114.037483 25994.037109 116.004532 7720.520996 116.008179 11851.649414 116.016663 411223.1875 116.025253 7893.390137 128.143219 7734.603516 130.049835 1959383.0 130.069855 10680.757812 131.11792 14034.731445 131.383713 6519.137207 134.027069 10587.526367 140.143188 137886.765625 142.009109 9451.99707 142.032013 1292054.0 144.011246 421510.75 145.060867 11382.123047 148.059586 8740.171875 160.115952 5594.786133 162.021698 1619813.5 168.138077 1155186.125 170.005569 9460.294922 170.026779 654727.4375 172.042404 9696.863281 172.116348 11358.725586 172.133484 18863.191406 173.118912 7329.230469 176.597137 6665.390137 179.016068 10488.510742 179.048233 1850880.25 186.148636 30076.003906 188.037476 111584.789062 188.055359 39739.34375 196.133881 6979.782227 196.180466 50014.539062 198.021469 7960.217285 199.053482 217036.96875 199.06813 5422.333496 214.10083 47617.839844 214.110504 37383.769531 214.127869 122129.820312 214.143417 6367438.5 214.177658 29858.640625 214.186447 35102.199219 214.198318 16453.021484 216.031906 42552.867188 218.119843 36961.179688 219.123688 27126.048828 220.13678 13389.478516 221.140106 13515.874023 227.048172 139045.65625 230.121567 36841.53125 232.154251 11540.572266 234.043182 15081.428711 243.157272 7007.740234 245.058609 1193346.125 255.043427 6151.978027 271.147461 36073.238281 273.053406 188643.484375 279.802826 6816.348145 289.157288 11815.783203 291.029144 7781.59082 291.063934 817607.625 292.875519 6643.369629 317.152374 237651.078125 328.167633 27647.9375 335.163361 14058.788086 374.173401 83612.296875 392.184326 2024248.625 392.266785 51183.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016346684 PEPMASS=414.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29N3O6S/c1-2-3-4-5-8-17-11(16(24)25)6-7-13(20)19-12(10-26)15(23)18-9-14(21)22/h11-12,17,26H,2-10H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25) INCHIAUX=XRTYHONWQWOLPI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346684 SCANS=3657 68.177422 2484.261963 71.982803 2955.909912 74.790413 2619.960693 86.01545 3275.763184 89.190392 3168.844727 90.977203 15229.605469 92.550583 7782.813477 98.021797 4502.875977 103.540131 3489.146729 104.470642 2871.131836 130.556061 2683.95459 141.18663 2688.871826 158.963974 11670.202148 161.068512 7112.372559 167.042435 5404.751953 169.169205 12540.571289 176.013458 6657.646973 184.00351 17980.564453 191.151291 3348.715088 192.135925 6041.94043 195.18602 5378.384277 201.030182 187983.046875 205.058212 12215.678711 210.018433 6515.240234 217.057312 4424.675293 220.003876 6602.859863 221.74408 2827.786133 226.950958 11661.581055 228.030762 5844.009277 234.526138 2459.90625 235.141418 20827.013672 236.10141 4818.64209 236.125381 108816.054688 236.144073 2712.172607 238.015884 3375.997803 239.06311 9086.071289 249.048157 5297.358398 251.063477 11880.147461 254.135818 8882.617188 256.024414 36437.28125 267.037628 17796.876953 276.165802 3100.067871 279.058624 19582.666016 285.024811 2218.0896 285.050964 153011.921875 295.036316 7496.012695 295.144379 11144.791016 313.017334 3407.187012 313.045624 151697.421875 339.134308 20117.369141 352.166962 3770.281494 357.145264 22566.335938 368.158203 3877.10498 370.17627 29606.628906 380.180786 9479.485352 396.156097 85556.710938 396.200073 1935.119751 414.166229 1024333.75 414.281189 8257.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016346685 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-2-3-4-5-7-11-9(6-8-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=JHVGKUDRYSGZNG-VIFPVBQESA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346685 SCANS=3658 51.291451 64065.796875 52.463928 74406.726562 54.15937 85839.859375 55.03331 203093.9375 56.050209 631239.0625 56.506279 79755.34375 57.070599 392498.34375 70.065903 145995.25 73.011353 851231.5625 74.014839 78154.976562 78.026482 90188.351562 85.1017 620499.5 86.6931 85448.234375 90.031914 119837.125 90.037689 5175123.0 90.041786 79545.8125 90.043556 111270.320312 92.550072 292673.78125 101.005867 99384.539062 102.055138 171221.671875 102.128036 1678712.625 104.053131 1620883.25 118.03228 841882.0 119.016121 521427.40625 120.400787 85727.78125 128.143127 282556.28125 133.084091 180156.265625 136.042557 1171874.125 140.143127 6171972.5 140.154221 192485.125 157.084641 145625.6875 166.767059 76690.375 174.098938 624628.0 174.10585 405788.6875 174.130875 101509840.0 174.155289 634761.75 174.162155 639473.75 186.148499 991768.9375 199.325699 104304.773438 202.108414 114578.398438 202.125793 1489363.625 220.091141 489077.125 220.136185 72940056.0 220.180115 502356.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016346686 PEPMASS=307.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S/c1-2-3-4-5-7-15-11(13(18)19)6-8-20-9-10(14)12(16)17/h10-11,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1 INCHIAUX=DFPADGQSVSJQDD-MNOVXSKESA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346686 SCANS=3659 51.4571 1895.421631 56.050339 6989.796875 59.766178 2184.497803 66.801437 2825.124023 76.790741 2721.923584 82.307312 2456.051514 88.022041 438138.71875 88.039726 37478.105469 90.037788 3427.49292 90.977242 4435.549316 92.549652 9386.947266 102.037521 2818.490479 102.05529 3826.583496 102.128067 44762.515625 105.444862 2368.318604 114.128189 6158.056641 121.064728 4308.634766 123.228844 3327.687988 126.127838 10445.893555 128.143341 46756.390625 134.005966 13269.349609 134.026886 1906556.5 134.043823 7351.814941 134.048157 13834.207031 136.042389 7096.246582 140.143143 312744.28125 146.026627 3634.712158 154.278976 3006.025879 160.04216 15547.932617 172.10173 3128.73291 172.115265 139427.453125 172.132889 129007.539062 174.049866 18033.714844 174.13089 16804.597656 175.053223 9006.834961 176.05481 29176.203125 186.112411 3806.919434 186.148392 21497.972656 188.037582 7552.989746 194.04808 3170.010254 206.047821 25443.71875 206.12059 65516.242188 218.120514 363429.96875 220.136139 44156.964844 234.042023 3046.459961 261.162292 18968.300781 262.146667 6906.259277 268.140228 21480.335938 290.141998 6244.177246 307.167847 1025110.125 307.240479 8015.501953 END IONS BEGIN IONS TITLE=CCMSLIB00016346687 PEPMASS=329.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S/c1-2-3-4-5-7-15-11(13(18)19)6-8-20-9-10(14)12(16)17/h10-11,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)/t10-,11+/m1/s1 INCHIAUX=DFPADGQSVSJQDD-MNOVXSKESA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346687 SCANS=3660 50.50227 2026.933472 72.009842 2726.705566 82.286743 3542.147217 92.549553 6895.333496 92.555489 5326.962891 95.010803 7569.219727 121.065201 5875.59082 121.724419 2867.143555 123.80513 2555.224121 128.143295 7337.245117 134.027237 12445.947266 135.431168 2436.257324 144.009155 5936.546387 155.013443 8945.027344 156.008682 539781.4375 157.964783 2783.497803 158.014435 1464.297363 158.024338 84730.515625 172.115051 9798.412109 182.024292 32282.365234 183.008591 5050.437012 194.115112 33782.949219 197.03421 4013.016357 200.034805 39668.007812 206.101425 3903.878662 210.019669 6905.555664 218.120682 45565.457031 228.02977 9614.03418 228.102249 4053.763916 240.102386 144787.796875 242.118896 5011.130859 266.118896 4683.161621 284.12854 92043.3125 285.155365 3200.6875 288.187469 3538.645996 312.122833 6819.472656 329.149719 1100447.0 329.229126 7401.206055 329.378815 4408.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016346688 PEPMASS=307.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S/c1-2-3-4-5-7-15-11(13(18)19)9-20-8-6-10(14)12(16)17/h10-11,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)/t10-,11+/m0/s1 INCHIAUX=PLACZWKYGZPQHD-WDEREUQCSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346688 SCANS=3661 51.4571 1895.421631 56.050339 6989.796875 59.766178 2184.497803 66.801437 2825.124023 76.790741 2721.923584 82.307312 2456.051514 88.022041 438138.71875 88.039726 37478.105469 90.037788 3427.49292 90.977242 4435.549316 92.549652 9386.947266 102.037521 2818.490479 102.05529 3826.583496 102.128067 44762.515625 105.444862 2368.318604 114.128189 6158.056641 121.064728 4308.634766 123.228844 3327.687988 126.127838 10445.893555 128.143341 46756.390625 134.005966 13269.349609 134.026886 1906556.5 134.043823 7351.814941 134.048157 13834.207031 136.042389 7096.246582 140.143143 312744.28125 146.026627 3634.712158 154.278976 3006.025879 160.04216 15547.932617 172.10173 3128.73291 172.115265 139427.453125 172.132889 129007.539062 174.049866 18033.714844 174.13089 16804.597656 175.053223 9006.834961 176.05481 29176.203125 186.112411 3806.919434 186.148392 21497.972656 188.037582 7552.989746 194.04808 3170.010254 206.047821 25443.71875 206.12059 65516.242188 218.120514 363429.96875 220.136139 44156.964844 234.042023 3046.459961 261.162292 18968.300781 262.146667 6906.259277 268.140228 21480.335938 290.141998 6244.177246 307.167847 1025110.125 307.240479 8015.501953 END IONS BEGIN IONS TITLE=CCMSLIB00016346689 PEPMASS=329.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S/c1-2-3-4-5-7-15-11(13(18)19)9-20-8-6-10(14)12(16)17/h10-11,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)/t10-,11+/m0/s1 INCHIAUX=PLACZWKYGZPQHD-WDEREUQCSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346689 SCANS=3662 50.50227 2026.933472 72.009842 2726.705566 82.286743 3542.147217 92.549553 6895.333496 92.555489 5326.962891 95.010803 7569.219727 121.065201 5875.59082 121.724419 2867.143555 123.80513 2555.224121 128.143295 7337.245117 134.027237 12445.947266 135.431168 2436.257324 144.009155 5936.546387 155.013443 8945.027344 156.008682 539781.4375 157.964783 2783.497803 158.014435 1464.297363 158.024338 84730.515625 172.115051 9798.412109 182.024292 32282.365234 183.008591 5050.437012 194.115112 33782.949219 197.03421 4013.016357 200.034805 39668.007812 206.101425 3903.878662 210.019669 6905.555664 218.120682 45565.457031 228.02977 9614.03418 228.102249 4053.763916 240.102386 144787.796875 242.118896 5011.130859 266.118896 4683.161621 284.12854 92043.3125 285.155365 3200.6875 288.187469 3538.645996 312.122833 6819.472656 329.149719 1100447.0 329.229126 7401.206055 329.378815 4408.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016346690 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-8-15(2)9-7-12-10-13-11-14-12/h10-11H,3-9H2,1-2H3,(H,13,14) INCHIAUX=UHFWDKJKRJMCCS-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346690 SCANS=3663 52.548279 1832657.25 65.238983 593575.25 68.050201 1357246.25 70.512123 605783.3125 73.632408 642484.25 82.053932 941868.4375 89.910011 596730.5 90.542389 626746.75 92.552101 1858627.125 92.676064 583183.4375 96.06916 1221789.75 97.059708 1118739.875 97.06356 2328478.25 97.076431 368967168.0 97.086533 1459927.875 97.089478 2483865.0 100.511017 522741.125 109.076271 156463632.0 109.091766 934666.5625 114.127876 31165258.0 126.102821 1690909.375 142.883041 667424.875 143.06778 686623.25 147.859161 585758.5 204.438873 553148.5625 208.180328 8358932.5 210.154144 5529511.5 210.164062 3885106.25 210.196152 798833600.0 210.237747 4872368.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346691 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-8-15(2)9-7-12-10-13-11-14-12/h10-11H,3-9H2,1-2H3,(H,13,14) INCHIAUX=UHFWDKJKRJMCCS-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346691 SCANS=3664 52.13287 275008.78125 52.377781 342370.34375 52.548321 1195105.25 55.09375 350208.34375 56.050308 358257.21875 60.23904 281593.25 60.934181 394752.625 64.132118 314419.15625 68.050201 1288050.25 74.47963 318847.5625 76.053787 373096.3125 92.554138 948620.1875 96.069107 860658.6875 97.063629 1481924.125 97.076447 218939520.0 97.086563 664163.3125 97.089577 1629968.75 109.076286 97199176.0 114.127953 19077776.0 126.102448 1069945.375 126.111679 327133.78125 130.703598 375415.25 147.365631 400023.875 204.564575 438286.65625 208.180771 5352141.0 210.154419 3005934.25 210.163895 2736582.25 210.196198 485798720.0 210.229401 2359401.25 210.237991 3190616.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346692 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-8-15(2)9-7-12-10-13-11-14-12/h10-11H,3-9H2,1-2H3,(H,13,14) INCHIAUX=UHFWDKJKRJMCCS-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346692 SCANS=3665 52.548439 1591551.0 68.050301 1786228.375 69.624123 639488.1875 81.045418 779699.875 85.183052 607617.25 92.298302 626802.125 92.549873 1327731.875 92.554428 622486.9375 96.068962 1423767.125 97.063553 2639406.5 97.076431 337656896.0 97.086472 1619059.375 97.089539 2139400.5 109.076263 152115632.0 114.121117 614602.8125 114.127876 26907460.0 122.838943 756515.1875 126.102562 1228940.75 132.251297 790274.6875 135.493927 669622.6875 208.180389 8518270.0 210.154297 4905979.5 210.164062 3233640.75 210.196136 701027584.0 210.237717 4163122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346693 PEPMASS=254.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-3-4-5-6-7-15-12(13(17)18)8-11-9-14-10-16(11)2/h9-10,12,15H,3-8H2,1-2H3,(H,17,18)/t12-/m0/s1 INCHIAUX=QZBPKROVIPATOU-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346693 SCANS=3666 52.548382 541841.5625 55.097851 410071.8125 56.05011 460825.40625 63.545551 1024168.4375 79.698776 483463.6875 83.056099 985420.3125 83.060951 15338594.0 83.065857 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NAME=Methylthioethylamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCSC INCHI=InChI=1S/C9H21NS/c1-3-4-5-6-7-10-8-9-11-2/h10H,3-9H2,1-2H3 INCHIAUX=IPCPQEWOWPUIDH-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346696 SCANS=3669 68.141937 31655.96875 75.009552 21004.107422 75.018143 127175.0 75.02697 18370646.0 75.038223 45995.890625 92.549477 101520.367188 116.143517 120380.1875 119.425468 27353.625 128.143219 134632.984375 130.586182 24114.996094 135.406158 27632.791016 137.121674 32185.701172 176.146515 1406875.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346697 PEPMASS=215.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C12H26N2O/c1-3-4-5-6-9-13-10-7-8-11-14-12(2)15/h13H,3-11H2,1-2H3,(H,14,15) INCHIAUX=JBPKRDPKLYDTKC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346697 SCANS=3670 52.285831 32087.998047 53.802212 90855.742188 55.055351 46560.792969 60.04525 80577.875 61.822941 35546.503906 63.57608 29423.552734 72.045067 959659.9375 72.077393 65391.730469 72.081451 1333756.75 84.081017 35321.871094 85.101852 38842.121094 89.748817 37313.496094 92.553711 160823.09375 102.127892 279374.09375 112.698387 38178.792969 114.091499 15205292.0 114.127487 117073.453125 131.117462 48718.980469 156.174454 5263584.0 168.173904 102402.703125 169.177872 616044.8125 173.201126 41210.425781 194.766022 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7503733.0 92.547707 695983.6875 92.553871 1306145.25 102.128151 1727059.875 108.386597 288847.5625 114.09156 87117712.0 114.128143 819225.625 130.53363 267803.71875 134.607788 263804.21875 156.156006 460159.84375 156.174545 32954226.0 180.394867 334067.28125 198.184799 2722569.5 215.16864 1288912.75 215.1772 1114277.625 215.211548 207712928.0 215.254181 1551440.875 218.724869 337904.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016346699 PEPMASS=160.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCO INCHI=InChI=1S/C9H21NO/c1-2-3-4-5-7-10-8-6-9-11/h10-11H,2-9H2,1H3 INCHIAUX=KVVITEQEWFYRTN-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346699 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28383.068359 142.158859 9770493.0 142.176712 56657.0625 142.182175 69484.445312 158.152756 47024.175781 160.116821 140263.21875 160.125961 94303.304688 160.133362 321644.65625 160.141342 840468.125 160.14769 549012.625 160.169296 130617248.0 160.191208 921527.25 160.196747 1034918.125 160.204803 287322.5625 160.213425 212674.765625 160.219315 45016.246094 160.229004 102347.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016346701 PEPMASS=173.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCN INCHI=InChI=1S/C10H24N2/c1-2-3-4-6-9-12-10-7-5-8-11/h12H,2-11H2,1H3 INCHIAUX=UDFBHGDCRXHRDY-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346701 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INCHI=InChI=1S/C10H24N2/c1-2-3-4-6-9-12-10-7-5-8-11/h12H,2-11H2,1H3 INCHIAUX=UDFBHGDCRXHRDY-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346702 SCANS=3675 50.63623 45755.148438 54.35741 56655.890625 54.437801 61170.777344 54.8302 59810.691406 57.070671 69839.492188 70.066048 66557.265625 72.061798 60682.398438 72.066139 82070.085938 72.068237 73482.59375 72.073143 401362.78125 72.074806 248838.734375 72.081482 51398556.0 72.088142 317382.9375 72.089783 380802.40625 72.094521 95529.960938 84.08168 170296.8125 85.512497 62676.589844 92.550591 204279.953125 102.128014 625628.1875 112.910149 62322.519531 131.118103 96078.585938 152.130295 69948.234375 156.147659 428923.125 156.17453 74340568.0 156.201202 428720.375 156.230316 76706.195312 173.200989 10019664.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346703 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCC)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-3-5-6-7-8-13-11(12(14)15)10-16-9-4-2/h4,11,13H,2-3,5-10H2,1H3,(H,14,15)/t11-/m0/s1 INCHIAUX=VDCZHYXKUBFMTH-NSHDSACASA-N PUBMED=Hexanal_Amine_batch5_P5_A10.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346703 SCANS=3676 53.869011 79976.273438 56.05032 151015.640625 58.995838 103623.5 59.01141 87162.5 59.298672 82596.984375 60.326488 73588.492188 61.011501 179586.46875 69.001839 84700.75 70.065842 95360.234375 73.002869 235787.171875 73.01133 32387558.0 73.029167 138041.4375 76.733673 96917.632812 81.192749 92497.570312 86.990677 331859.96875 88.022079 171564.078125 92.54808 141362.25 92.553368 324441.1875 96.968483 89541.242188 99.026779 526477.25 102.127991 1261440.0 114.127678 632365.6875 126.127533 231616.125 145.007965 640706.125 145.012543 495502.125 145.031601 79674808.0 145.050598 430644.75 145.055435 499222.25 158.099457 2652345.5 160.115417 437281.3125 172.132843 2071563.25 186.221436 2843656.5 200.146317 271325.40625 204.10495 2117370.75 212.236771 139371.3125 216.294098 95015.984375 246.111084 376782.125 246.151794 16441735.0 246.224304 5396686.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346704 PEPMASS=244.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCCCc1ccccc1 INCHI=InChI=1S/C11H18NO3P/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,13,14,15) INCHIAUX=JFUOWFADFJZZHP-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346704 SCANS=3677 56.30851 4430.904297 58.065891 7154.560059 61.026192 14627.52832 63.836922 4657.475586 67.956848 5748.836914 71.897858 5591.782227 90.045433 5668.105469 91.054657 154680.96875 91.059486 6621.539551 92.551163 20654.806641 94.005859 10568.310547 96.456482 6143.80957 97.005287 409461.25 97.014503 7584.975098 105.478333 6837.904785 107.214493 5432.899902 108.020828 8716.760742 109.005241 77150.59375 109.026154 21497.513672 116.804787 5145.148438 117.069946 6574.230957 119.085426 33661.40625 126.022133 7454.402344 126.031487 214300.453125 136.111603 20474.664062 148.111908 147347.578125 153.777603 6035.313477 162.126648 29171.628906 176.06572 12830.157227 180.057007 8325.473633 198.067444 85438.28125 208.087906 13261.1875 226.099045 109235.203125 226.120346 15155.607422 242.094116 13026.042969 244.01265 7130.546387 244.042847 14294.621094 244.057388 50343.941406 244.067825 41906.976562 244.10936 7227519.0 244.162247 17012.125 244.176758 135673.015625 244.226166 29954.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016346705 PEPMASS=266.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCCCc1ccccc1 INCHI=InChI=1S/C11H18NO3P/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,13,14,15) INCHIAUX=JFUOWFADFJZZHP-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346705 SCANS=3678 65.4562 3411.974121 66.522041 4210.327637 71.757278 3986.40625 91.054283 15579.405273 92.549812 11646.371094 99.718651 3987.034424 102.246696 3842.465576 107.97657 4584.469727 114.053902 4381.507324 114.102272 4747.969727 115.842957 3964.136719 130.986954 36177.46875 136.111832 4849.546387 144.101303 15056.182617 156.077744 4255.177734 162.054657 42849.359375 175.062363 11378.158203 207.156784 8682.466797 220.04953 156862.1875 220.16835 12953.088867 222.148544 25602.970703 238.059799 85339.671875 248.080627 604339.0625 248.163589 18142.265625 266.014801 6694.550293 266.032166 17610.210938 266.044006 15558.101562 266.091248 2725381.25 266.114014 104655.78125 266.173004 135167.265625 266.203033 12662.958008 266.257324 9580.708984 284.102417 11173.239258 END IONS BEGIN IONS TITLE=CCMSLIB00016346706 PEPMASS=270.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCCCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H19NO2/c19-17(20)16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16,18H,7,10,13H2,(H,19,20) INCHIAUX=LFKGXUAYGXOIFF-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346706 SCANS=3679 51.194771 45470.761719 56.034931 84957.492188 67.536087 118675.242188 77.039513 74779.4375 79.051407 52268.746094 79.05481 1834008.375 88.039742 69887.429688 91.054688 4959735.5 92.549744 180821.671875 95.049583 329055.375 106.065651 268789.0 107.049423 7250985.0 117.069977 557628.8125 119.085701 1298606.125 120.080902 3407737.0 120.087883 56671.9375 121.064636 69810.445312 129.069641 77300.179688 134.096375 740040.8125 135.016052 73478.398438 135.022568 206729.09375 135.027374 130144.742188 135.043945 34094324.0 135.065048 245089.890625 135.071304 85910.109375 135.089355 55664.632812 136.111938 18080254.0 144.081085 82595.234375 148.111465 69588.09375 151.063156 52071.910156 152.071289 53613.519531 153.053848 236636.625 175.075409 63684.1875 179.084976 161489.375 181.100937 767810.875 197.983582 52523.886719 207.116577 810529.625 224.14299 33023112.0 224.187881 181203.5625 224.236465 487582.65625 225.090897 180087.0 231.167542 140589.078125 252.137329 69469.257812 253.12207 114458.484375 270.148376 50390088.0 270.200378 296969.34375 270.208954 596891.4375 270.240967 723682.75 270.2724 72280.257812 270.277649 63897.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016346707 PEPMASS=270.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCCCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H19NO2/c19-17(20)16(15-11-5-2-6-12-15)18-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,16,18H,7,10,13H2,(H,19,20) INCHIAUX=LFKGXUAYGXOIFF-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346707 SCANS=3680 50.412781 66920.476562 58.486889 86322.507812 67.536278 121287.023438 77.039742 228454.1875 79.054871 1474306.0 91.054733 6088893.0 92.552307 162633.5 95.049423 404176.875 100.082169 84498.25 106.06572 289562.9375 107.049461 5662681.5 117.070023 723524.5 119.085716 933934.0625 120.080902 2997034.0 123.044159 766904.75 131.049713 89164.625 131.08522 89018.648438 134.096222 582608.375 135.043976 28992836.0 136.111984 15231584.0 137.059708 196334.6875 143.084778 101220.851562 149.059753 1204531.375 153.054321 234940.953125 161.05957 979909.625 162.067413 235490.03125 175.074829 248878.984375 179.085068 124152.414062 181.101028 571327.8125 197.07814 84616.375 207.116898 842514.0625 224.098358 165713.1875 224.143051 28241158.0 225.090637 228196.421875 235.110794 127133.0 253.121933 2317153.25 270.087494 325883.5 270.148468 52086104.0 270.275177 87290.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016346708 PEPMASS=345.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCCCc1ccccc1 INCHI=InChI=1S/C18H20N2O5/c21-17-9-8-14(12-16(17)20(24)25)11-15(18(22)23)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15,19,21H,4,7,10-11H2,(H,22,23)/t15-/m0/s1 INCHIAUX=NKZFWWYTWGXPCD-HNNXBMFYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346708 SCANS=3681 50.91555 8905.873047 51.02383 10766.87793 52.020302 9443.008789 53.608959 10356.461914 59.979191 9584.276367 61.771141 10389.949219 62.562851 10101.801758 65.039391 11408.123047 65.964996 10706.586914 74.783379 17643.300781 84.081284 38546.378906 86.284203 24740.519531 88.039803 34371.617188 88.104347 14704.808594 91.054733 2164922.75 92.549896 45092.539062 92.554977 13013.423828 101.490494 12350.185547 106.041557 12614.433594 107.049606 19433.044922 117.070297 14480.535156 118.617867 10959.421875 119.085617 325346.6875 120.057518 32713.072266 126.001312 11117.105469 136.039688 13725.790039 136.111938 393850.8125 136.122055 22338.445312 144.113068 45283.390625 148.039459 37910.324219 164.033936 311969.3125 166.038773 54823.4375 166.049667 3279227.25 168.014282 14733.595703 168.028976 711816.6875 168.043823 13826.035156 180.052765 15223.838867 181.044418 17569.630859 181.060501 490052.46875 183.566895 12450.882812 190.158661 124018.101562 192.029694 24702.265625 195.03981 41465.0625 195.076263 5946157.0 210.020523 23751.554688 210.039352 316253.65625 210.221451 136569.515625 223.071335 96914.804688 227.066818 32758.439453 231.002136 11902.19043 247.179581 23011.445312 248.162918 14017.757812 274.252808 39491.121094 299.068268 59923.253906 299.082428 39824.132812 299.138489 7505786.0 299.208954 50581.792969 307.212189 322636.03125 316.21698 143407.03125 318.218628 37248.03125 322.616852 12521.760742 327.130829 16538.654297 328.297333 15471.648438 345.056946 68122.34375 345.143921 10840746.0 345.212006 46235.976562 345.23175 73980.078125 345.328125 32169.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016346709 PEPMASS=345.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCCCc1ccccc1 INCHI=InChI=1S/C18H20N2O5/c21-17-9-8-14(12-16(17)20(24)25)11-15(18(22)23)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15,19,21H,4,7,10-11H2,(H,22,23)/t15-/m0/s1 INCHIAUX=NKZFWWYTWGXPCD-HNNXBMFYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346709 SCANS=3682 59.664009 17078.990234 65.039436 25085.03125 67.670883 17466.371094 72.0243 18387.015625 74.783211 33973.160156 80.143341 19172.03125 86.284309 43836.320312 88.039902 62302.003906 91.054733 4395595.5 92.550682 105416.484375 117.044662 47771.429688 117.070587 28535.875 117.673988 21175.404297 119.085663 673216.25 120.057281 91281.898438 133.05304 22482.347656 134.036301 31751.474609 136.111984 663609.6875 148.039154 79996.585938 150.441315 20673.369141 152.034592 33157.929688 164.033981 681389.875 164.04451 20060.363281 166.049698 6291187.0 166.078476 39588.609375 168.014282 43516.472656 168.028976 1376372.625 168.044098 34383.152344 180.051544 27798.933594 181.044403 48119.511719 181.060516 929039.5 182.045486 38342.113281 190.157745 118813.695312 192.029526 47057.113281 193.933716 21255.314453 195.039627 71855.945312 195.076294 11483254.0 195.10498 49221.136719 195.11348 73564.75 210.039474 486423.5 210.221451 96533.65625 223.071503 202379.0 227.066635 63488.476562 299.027283 29073.833984 299.067902 117635.015625 299.082031 74819.820312 299.13855 14778787.0 299.195251 77096.929688 299.208801 116403.726562 345.055695 115667.140625 345.143982 19684954.0 345.232269 164131.953125 345.328461 24578.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016346710 PEPMASS=309.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1 INCHI=InChI=1S/C20H24N2O/c1-23-18-9-10-20-19(14-18)17(15-22-20)11-13-21-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14-15,21-22H,5,8,11-13H2,1H3 INCHIAUX=IGHQELRITYFNIG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346710 SCANS=3683 51.493752 114490.234375 73.085129 130416.453125 91.054901 353983.5625 92.549309 326726.65625 92.555199 321998.90625 98.031929 131864.5 103.116081 129674.507812 105.069923 139654.453125 110.847839 138974.140625 117.069832 169477.21875 130.06424 739082.375 131.072662 480164.28125 131.084137 128374.210938 133.05188 172570.421875 136.111923 413612.25 142.064529 284438.4375 143.072708 1360110.875 144.08078 521400.9375 146.096436 268847.3125 147.067673 312458.28125 147.079239 243814.015625 148.075623 3847979.0 148.086487 271373.28125 148.111893 43688912.0 159.067657 5583513.0 159.081039 243347.140625 162.054977 303333.125 162.091125 36960088.0 162.127457 265282.34375 174.059845 1415353.875 174.091202 252048576.0 174.12294 1756507.375 174.148804 368509.71875 191.366592 150686.15625 215.038834 135308.578125 273.719971 169048.953125 309.195526 35276720.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346711 PEPMASS=309.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1 INCHI=InChI=1S/C20H24N2O/c1-23-18-9-10-20-19(14-18)17(15-22-20)11-13-21-12-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-10,14-15,21-22H,5,8,11-13H2,1H3 INCHIAUX=IGHQELRITYFNIG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346711 SCANS=3684 63.77108 7089.012207 75.766228 5935.642578 91.054749 15290.256836 92.058182 12201.989258 92.552521 7152.510254 103.680206 7121.011719 130.065323 19853.880859 131.071625 16230.251953 132.044403 17630.679688 132.076645 21809.236328 136.075104 8344.541992 136.111664 15091.766602 137.115265 8931.591797 143.072937 19071.396484 144.076752 31756.716797 145.081284 16142.334961 147.068268 11097.550781 148.075729 58440.960938 148.111877 883389.875 149.079391 108539.335938 149.115448 1189143.125 150.081482 54418.695312 150.118958 520587.09375 158.059845 57967.929688 159.067825 68774.953125 160.071198 161459.796875 161.073761 82716.617188 162.077347 13576.850586 162.091125 453755.34375 162.10498 14176.81543 162.127426 18495.185547 163.094559 1007469.8125 164.078156 9554.060547 164.080292 15609.222656 164.097443 519927.875 174.091202 2652033.0 175.06282 39523.871094 175.094574 6904290.5 175.119888 35537.996094 175.126175 48383.722656 176.057343 10282.073242 176.066238 19143.753906 176.069916 15354.384766 176.097382 4632288.0 176.122635 15478.748047 176.129623 28859.398438 178.122452 26208.205078 189.10199 10273.337891 226.799469 7428.494629 278.17746 23273.197266 293.163666 23003.654297 311.202179 2114037.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346712 PEPMASS=249.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCCCc1ccccc1 INCHI=InChI=1S/C14H24N4/c15-14(16)18-12-5-4-10-17-11-6-9-13-7-2-1-3-8-13/h1-3,7-8,17H,4-6,9-12H2,(H4,15,16,18) INCHIAUX=FODUYWRBYYDFHL-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:4781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346712 SCANS=3685 50.555161 1817.317993 62.45192 1816.689331 78.642677 1752.016724 79.003799 1863.953125 86.290382 1724.399658 88.368118 1754.516235 89.860947 1643.064575 92.052399 2113.528809 92.553841 2519.186768 102.055183 3298.819336 110.004173 1790.712891 113.964233 2139.328369 114.102791 51906.195312 118.086159 5965.303711 120.1166 1892.047363 132.080322 3831.631104 144.081039 4689.367188 174.090942 3326.216064 177.373962 1912.574707 190.158783 103942.703125 204.10437 2239.465576 204.137985 2982.949951 211.028824 2111.793213 225.981064 1887.838257 232.181015 2426.759033 249.160645 6115.154297 249.20697 166179.453125 249.2444 2573.276123 250.697739 2205.487061 END IONS BEGIN IONS TITLE=CCMSLIB00016346713 PEPMASS=249.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCCCc1ccccc1 INCHI=InChI=1S/C14H24N4/c15-14(16)18-12-5-4-10-17-11-6-9-13-7-2-1-3-8-13/h1-3,7-8,17H,4-6,9-12H2,(H4,15,16,18) INCHIAUX=FODUYWRBYYDFHL-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346713 SCANS=3686 55.02985 53795.75 55.418789 43197.089844 58.200279 47972.375 60.05648 556096.0625 62.300739 96795.367188 72.081497 2005842.625 82.686783 47402.558594 91.054619 948393.125 92.550003 349761.75 97.070129 66029.257812 97.076439 1606888.375 114.086349 184167.484375 114.102798 26072274.0 119.085617 164938.84375 190.083771 69795.53125 190.113022 146653.4375 190.123367 413528.0 190.130386 389744.5 190.158813 56263420.0 190.187698 256827.65625 190.19455 437528.75 215.152618 62672.628906 232.180466 1032464.8125 249.206955 23389788.0 249.259735 149074.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016346714 PEPMASS=249.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCCCc1ccccc1 INCHI=InChI=1S/C14H24N4/c15-10-4-5-11-17-14(16)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12,15H2,(H3,16,17,18) INCHIAUX=NFQOVGIVNTWBCQ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:4781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346714 SCANS=3687 50.555161 1817.317993 62.45192 1816.689331 78.642677 1752.016724 79.003799 1863.953125 86.290382 1724.399658 88.368118 1754.516235 89.860947 1643.064575 92.052399 2113.528809 92.553841 2519.186768 102.055183 3298.819336 110.004173 1790.712891 113.964233 2139.328369 114.102791 51906.195312 118.086159 5965.303711 120.1166 1892.047363 132.080322 3831.631104 144.081039 4689.367188 174.090942 3326.216064 177.373962 1912.574707 190.158783 103942.703125 204.10437 2239.465576 204.137985 2982.949951 211.028824 2111.793213 225.981064 1887.838257 232.181015 2426.759033 249.160645 6115.154297 249.20697 166179.453125 249.2444 2573.276123 250.697739 2205.487061 END IONS BEGIN IONS TITLE=CCMSLIB00016346715 PEPMASS=249.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCCCc1ccccc1 INCHI=InChI=1S/C14H24N4/c15-10-4-5-11-17-14(16)18-12-6-9-13-7-2-1-3-8-13/h1-3,7-8H,4-6,9-12,15H2,(H3,16,17,18) INCHIAUX=NFQOVGIVNTWBCQ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346715 SCANS=3688 55.02985 53795.75 55.418789 43197.089844 58.200279 47972.375 60.05648 556096.0625 62.300739 96795.367188 72.081497 2005842.625 82.686783 47402.558594 91.054619 948393.125 92.550003 349761.75 97.070129 66029.257812 97.076439 1606888.375 114.086349 184167.484375 114.102798 26072274.0 119.085617 164938.84375 190.083771 69795.53125 190.113022 146653.4375 190.123367 413528.0 190.130386 389744.5 190.158813 56263420.0 190.187698 256827.65625 190.19455 437528.75 215.152618 62672.628906 232.180466 1032464.8125 249.206955 23389788.0 249.259735 149074.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016346716 PEPMASS=295.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCc1ccccc1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H22N4O3/c15-12(13(19)20)8-10-21-18-14(16)17-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,19,20)(H3,16,17,18)/t12-/m0/s1 INCHIAUX=AMWRIZDXKHPAPQ-LBPRGKRZSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346716 SCANS=3689 58.040741 56006.324219 60.04525 10069.71582 60.056469 55424.421875 62.53587 9937.679688 62.651039 7623.75 63.458839 8466.946289 67.299881 8219.072266 70.06192 12469.28418 70.065826 236829.078125 72.045097 569466.125 72.606888 8266.501953 74.06073 74706.734375 74.712349 8704.743164 76.046837 20590.492188 76.051201 424415.40625 76.055779 11556.060547 84.055832 12427.051758 85.05233 9600.466797 85.659447 8455.088867 86.060539 11246.973633 88.039841 91224.023438 91.054588 229861.296875 92.55056 14439.016602 105.070091 104621.023438 106.061287 20689.386719 116.073479 10941.136719 116.082001 386676.15625 116.090446 13294.40918 117.070061 93036.570312 118.050034 4275297.5 118.056778 63120.191406 118.067093 32165.863281 118.077248 14738.34082 119.085632 29520.845703 131.085571 10275.878906 132.080215 22684.140625 133.088425 15693.336914 134.059753 32126.21875 136.111679 47951.496094 142.061844 13603.612305 146.095901 12175.5 148.075485 162171.21875 148.111908 573780.125 156.751312 10324.525391 160.071899 11922184.0 160.099869 50905.121094 160.107666 29467.894531 160.123337 16782.105469 162.126953 14401.09375 174.095947 43631.570312 174.103302 25320.484375 174.127533 6523956.5 174.158371 45686.21875 176.143219 34528.1875 190.122238 46561.8125 192.102097 24911.083984 192.137817 80521.695312 202.122284 13663.185547 220.132919 1538330.625 236.12767 173312.875 238.144287 48045.667969 249.170334 33610.089844 251.184509 11104.637695 253.154755 21808.802734 277.167084 39508.808594 278.148865 16647.007812 278.178406 29245.103516 293.457703 9710.222656 295.176453 5053005.0 295.246521 35564.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016346717 PEPMASS=317.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCc1ccccc1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H22N4O3/c15-12(13(19)20)8-10-21-18-14(16)17-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,19,20)(H3,16,17,18)/t12-/m0/s1 INCHIAUX=AMWRIZDXKHPAPQ-LBPRGKRZSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346717 SCANS=3690 56.351791 20391.207031 65.011818 22143.011719 70.99984 20790.640625 77.147102 21456.912109 79.288582 28085.808594 81.030533 54993.140625 92.548767 67631.007812 92.555054 54012.726562 96.042183 163683.8125 98.032928 228437.703125 99.833794 22745.117188 108.053452 25509.498047 110.021393 197279.75 110.057777 76998.882812 123.005341 63701.714844 134.032486 284124.46875 135.015915 54584.015625 140.031631 2154081.25 141.797394 25553.117188 152.042831 597047.5 156.47699 25625.021484 157.085815 27734.902344 158.093964 30830.625 164.042526 95441.703125 166.085083 26866.408203 170.093567 72643.578125 182.053452 5146257.5 184.110138 42584.269531 185.43811 24037.474609 214.082672 50492.050781 215.092468 117736.4375 224.103729 73869.179688 229.106964 42827.222656 235.807892 22384.476562 242.1147 512904.71875 257.12558 750225.5625 258.110229 48624.46875 270.122345 32039.388672 271.151154 112029.671875 273.168335 192110.296875 299.147369 446693.0625 300.131531 83902.773438 317.083191 56702.425781 317.098267 60218.867188 317.157776 11685009.0 317.234253 63665.417969 334.121857 26046.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016346718 PEPMASS=295.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O3/c15-14(16)18-21-10-8-12(13(19)20)17-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,19,20)(H4,15,16,18)/t12-/m0/s1 INCHIAUX=HGYVFSSDORNYNY-LBPRGKRZSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346718 SCANS=3691 58.040741 56006.324219 60.04525 10069.71582 60.056469 55424.421875 62.53587 9937.679688 62.651039 7623.75 63.458839 8466.946289 67.299881 8219.072266 70.06192 12469.28418 70.065826 236829.078125 72.045097 569466.125 72.606888 8266.501953 74.06073 74706.734375 74.712349 8704.743164 76.046837 20590.492188 76.051201 424415.40625 76.055779 11556.060547 84.055832 12427.051758 85.05233 9600.466797 85.659447 8455.088867 86.060539 11246.973633 88.039841 91224.023438 91.054588 229861.296875 92.55056 14439.016602 105.070091 104621.023438 106.061287 20689.386719 116.073479 10941.136719 116.082001 386676.15625 116.090446 13294.40918 117.070061 93036.570312 118.050034 4275297.5 118.056778 63120.191406 118.067093 32165.863281 118.077248 14738.34082 119.085632 29520.845703 131.085571 10275.878906 132.080215 22684.140625 133.088425 15693.336914 134.059753 32126.21875 136.111679 47951.496094 142.061844 13603.612305 146.095901 12175.5 148.075485 162171.21875 148.111908 573780.125 156.751312 10324.525391 160.071899 11922184.0 160.099869 50905.121094 160.107666 29467.894531 160.123337 16782.105469 162.126953 14401.09375 174.095947 43631.570312 174.103302 25320.484375 174.127533 6523956.5 174.158371 45686.21875 176.143219 34528.1875 190.122238 46561.8125 192.102097 24911.083984 192.137817 80521.695312 202.122284 13663.185547 220.132919 1538330.625 236.12767 173312.875 238.144287 48045.667969 249.170334 33610.089844 251.184509 11104.637695 253.154755 21808.802734 277.167084 39508.808594 278.148865 16647.007812 278.178406 29245.103516 293.457703 9710.222656 295.176453 5053005.0 295.246521 35564.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016346719 PEPMASS=317.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O3/c15-14(16)18-21-10-8-12(13(19)20)17-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,19,20)(H4,15,16,18)/t12-/m0/s1 INCHIAUX=HGYVFSSDORNYNY-LBPRGKRZSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346719 SCANS=3692 56.351791 20391.207031 65.011818 22143.011719 70.99984 20790.640625 77.147102 21456.912109 79.288582 28085.808594 81.030533 54993.140625 92.548767 67631.007812 92.555054 54012.726562 96.042183 163683.8125 98.032928 228437.703125 99.833794 22745.117188 108.053452 25509.498047 110.021393 197279.75 110.057777 76998.882812 123.005341 63701.714844 134.032486 284124.46875 135.015915 54584.015625 140.031631 2154081.25 141.797394 25553.117188 152.042831 597047.5 156.47699 25625.021484 157.085815 27734.902344 158.093964 30830.625 164.042526 95441.703125 166.085083 26866.408203 170.093567 72643.578125 182.053452 5146257.5 184.110138 42584.269531 185.43811 24037.474609 214.082672 50492.050781 215.092468 117736.4375 224.103729 73869.179688 229.106964 42827.222656 235.807892 22384.476562 242.1147 512904.71875 257.12558 750225.5625 258.110229 48624.46875 270.122345 32039.388672 271.151154 112029.671875 273.168335 192110.296875 299.147369 446693.0625 300.131531 83902.773438 317.083191 56702.425781 317.098267 60218.867188 317.157776 11685009.0 317.234253 63665.417969 334.121857 26046.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016346720 PEPMASS=272.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCCCc2ccccc2)cc1O INCHI=InChI=1S/C17H21NO2/c19-16-9-8-15(13-17(16)20)10-12-18-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13,18-20H,4,7,10-12H2 INCHIAUX=ITHFPBWCJGLIGH-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346720 SCANS=3693 50.27335 91436.859375 58.30434 96189.695312 67.060097 86261.554688 68.03997 226987.453125 76.759117 102927.195312 84.943092 99002.195312 91.049477 132191.71875 91.054642 5277840.0 92.550507 348340.84375 109.065002 470440.84375 117.843773 103654.898438 119.040627 239273.125 119.049202 4334857.5 119.085503 1201155.25 125.059769 135989.8125 136.111908 23408252.0 137.037888 547868.75 137.04245 525500.5625 137.059509 87067000.0 148.111816 3006781.0 272.086487 194181.84375 272.1026 544721.0 272.16391 90155320.0 272.212311 710223.0625 272.225677 408708.0625 275.546295 113628.773438 279.386261 107503.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016346721 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCCCc1ccccc1 INCHI=InChI=1S/C13H19NO2/c15-13(16)9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2,(H,15,16) INCHIAUX=IPPDMULAGYKOML-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346721 SCANS=3694 55.536388 907868.1875 69.034317 689723.1875 85.446709 346598.5625 86.055267 441086.625 86.060593 10028654.0 86.065552 701321.9375 87.044563 61160740.0 87.055923 508835.1875 88.842812 298395.5 90.233833 332808.25 91.049713 778017.5625 91.054657 38907988.0 92.553291 1509057.25 98.060341 4840090.5 100.075897 1631470.625 117.070518 392045.28125 119.085587 12497650.0 126.091522 5154965.5 136.111908 62431076.0 204.138046 107163768.0 220.139709 358251.625 222.06395 518373.46875 222.103516 2461862.25 222.113251 2827044.0 222.148453 456173440.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346722 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCCCc1ccccc1 INCHI=InChI=1S/C13H19NO2/c15-13(16)9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11H2,(H,15,16) INCHIAUX=IPPDMULAGYKOML-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346722 SCANS=3695 51.03384 184927.96875 52.929401 133426.421875 54.078979 164434.484375 55.536152 683690.6875 64.685226 163166.046875 69.034286 440514.15625 71.04982 314516.90625 72.883812 145157.578125 77.52272 171188.359375 86.060593 6802599.0 87.044594 45967820.0 91.054688 30713182.0 92.551659 746642.25 93.74498 184220.828125 98.060379 3633866.5 100.075996 1547551.5 105.054817 204341.4375 119.085678 8980912.0 119.094276 321709.09375 126.091316 4353353.5 134.096481 207833.78125 136.111969 44034956.0 176.143127 260097.25 204.098465 556319.6875 204.138107 76669984.0 220.559875 254827.875 222.054565 247223.03125 222.062851 267463.78125 222.102676 1819648.875 222.14856 302855744.0 222.183807 1774980.875 222.193771 1824428.625 222.206985 784802.4375 223.754883 220887.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016346723 PEPMASS=230.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCCNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C14H19N3/c1-2-5-13(6-3-1)7-4-9-15-10-8-14-11-16-12-17-14/h1-3,5-6,11-12,15H,4,7-10H2,(H,16,17) INCHIAUX=UVSBNWZCSOFKHO-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346723 SCANS=3696 51.358398 315068.90625 57.540298 1057355.375 68.050308 489528.125 83.060966 109010296.0 91.054413 2653659.5 92.552277 1133052.875 95.05584 546280.5 95.060806 30095870.0 110.502777 386872.6875 112.087418 782581.0 119.085449 601968.0625 122.605347 409006.15625 136.112061 9054315.0 148.111877 16917334.0 148.123459 777059.6875 186.12793 669996.0625 228.149933 3816629.25 230.117172 3304211.25 230.128326 2738854.75 230.164886 464617504.0 230.212555 2746494.25 235.414505 400369.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346724 PEPMASS=307.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H26N4O2/c17-16(18)20-11-5-4-10-14(15(21)22)19-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14,19H,4-6,9-12H2,(H,21,22)(H4,17,18,20)/t14-/m0/s1 INCHIAUX=QUHSEQRXSOBJGK-AWEZNQCLSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346724 SCANS=3697 50.794701 447273.0625 53.657509 453710.875 55.38776 520480.375 56.050739 545808.4375 58.99823 452025.71875 60.056469 3223803.25 69.070709 559158.125 76.80191 801730.9375 84.081352 62371184.0 84.085312 1216804.0 85.065369 1906163.0 86.096992 11140186.0 91.054718 6811548.5 92.54921 1231177.625 92.555107 1012556.875 98.09671 3057705.25 99.092163 7217550.5 101.0951 661735.375 102.091751 949326.375 106.658577 534033.1875 111.091827 4161750.75 112.075928 7740801.0 114.091217 597036.6875 117.07132 575665.6875 119.085793 1090910.0 124.086838 693498.4375 125.107407 679669.5 126.1026 19971902.0 127.086617 19277658.0 127.096153 811759.0 128.118179 31778074.0 130.086151 2678688.75 135.536392 560612.6875 136.086807 1805446.625 136.112106 4811402.5 144.0896 1516754.25 144.113022 208890512.0 154.097153 8915271.0 154.108719 961247.5 155.081573 902298.375 172.107803 14066529.0 172.122879 1004938.75 174.091751 657842.0 202.158737 39193968.0 204.174454 84275864.0 219.185608 1220552.375 220.170181 1022311.75 229.16954 4313790.0 230.154633 851682.75 235.320938 506186.53125 244.141129 575034.625 244.180725 7148962.0 245.164719 562390.0 246.196045 12354573.0 247.153931 976109.875 247.180115 34719460.0 248.164124 54768764.0 248.19043 1267251.5 261.210052 569939.875 263.222656 8060368.5 264.825165 571440.1875 265.191071 3035803.75 271.191986 1397406.375 289.20282 1525078.25 290.185333 17948622.0 290.217316 1064190.25 307.097504 836553.125 307.13855 3274349.0 307.153687 2567312.25 307.21228 441530368.0 307.271027 1831466.5 307.28598 3391810.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346725 PEPMASS=329.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H26N4O2/c17-16(18)20-11-5-4-10-14(15(21)22)19-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14,19H,4-6,9-12H2,(H,21,22)(H4,17,18,20)/t14-/m0/s1 INCHIAUX=QUHSEQRXSOBJGK-AWEZNQCLSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346725 SCANS=3698 60.238541 14898.700195 63.624359 15297.444336 82.297043 34688.652344 83.455589 15570.352539 92.551842 128404.0 106.06292 118717.507812 149.068436 435605.34375 150.099579 102776.570312 152.067841 99656.015625 158.094437 41081.917969 161.759567 18478.166016 166.09494 2756606.5 168.174789 34225.769531 174.091034 145131.640625 176.06723 68839.71875 176.079239 3392920.5 177.063248 77279.101562 189.276764 19181.892578 194.089996 236519.96875 202.159271 19125.771484 224.140518 43064.1875 241.167053 109808.46875 243.182953 22445.003906 251.152573 28965.136719 266.16153 27100.628906 267.146484 67444.617188 269.161865 499143.5 270.116028 23066.457031 270.145966 759833.375 270.175842 25475.916016 283.189026 595336.25 285.205383 110421.492188 287.172516 499871.5625 293.174011 118019.257812 294.156189 45693.515625 311.183685 967754.5 312.13739 23903.720703 312.16748 1109399.625 329.112061 131598.78125 329.131561 85967.351562 329.194153 18091294.0 329.274261 92416.78125 329.299255 28988.277344 329.323273 60042.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016346726 PEPMASS=307.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCCCc1ccccc1 INCHI=InChI=1S/C16H26N4O2/c17-14(15(21)22)10-4-5-11-19-16(18)20-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-12,17H2,(H,21,22)(H3,18,19,20)/t14-/m0/s1 INCHIAUX=WGLYOYQDUSALES-AWEZNQCLSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346726 SCANS=3699 50.794701 447273.0625 53.657509 453710.875 55.38776 520480.375 56.050739 545808.4375 58.99823 452025.71875 60.056469 3223803.25 69.070709 559158.125 76.80191 801730.9375 84.081352 62371184.0 84.085312 1216804.0 85.065369 1906163.0 86.096992 11140186.0 91.054718 6811548.5 92.54921 1231177.625 92.555107 1012556.875 98.09671 3057705.25 99.092163 7217550.5 101.0951 661735.375 102.091751 949326.375 106.658577 534033.1875 111.091827 4161750.75 112.075928 7740801.0 114.091217 597036.6875 117.07132 575665.6875 119.085793 1090910.0 124.086838 693498.4375 125.107407 679669.5 126.1026 19971902.0 127.086617 19277658.0 127.096153 811759.0 128.118179 31778074.0 130.086151 2678688.75 135.536392 560612.6875 136.086807 1805446.625 136.112106 4811402.5 144.0896 1516754.25 144.113022 208890512.0 154.097153 8915271.0 154.108719 961247.5 155.081573 902298.375 172.107803 14066529.0 172.122879 1004938.75 174.091751 657842.0 202.158737 39193968.0 204.174454 84275864.0 219.185608 1220552.375 220.170181 1022311.75 229.16954 4313790.0 230.154633 851682.75 235.320938 506186.53125 244.141129 575034.625 244.180725 7148962.0 245.164719 562390.0 246.196045 12354573.0 247.153931 976109.875 247.180115 34719460.0 248.164124 54768764.0 248.19043 1267251.5 261.210052 569939.875 263.222656 8060368.5 264.825165 571440.1875 265.191071 3035803.75 271.191986 1397406.375 289.20282 1525078.25 290.185333 17948622.0 290.217316 1064190.25 307.097504 836553.125 307.13855 3274349.0 307.153687 2567312.25 307.21228 441530368.0 307.271027 1831466.5 307.28598 3391810.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346727 PEPMASS=329.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCCCc1ccccc1 INCHI=InChI=1S/C16H26N4O2/c17-14(15(21)22)10-4-5-11-19-16(18)20-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14H,4-6,9-12,17H2,(H,21,22)(H3,18,19,20)/t14-/m0/s1 INCHIAUX=WGLYOYQDUSALES-AWEZNQCLSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346727 SCANS=3700 60.238541 14898.700195 63.624359 15297.444336 82.297043 34688.652344 83.455589 15570.352539 92.551842 128404.0 106.06292 118717.507812 149.068436 435605.34375 150.099579 102776.570312 152.067841 99656.015625 158.094437 41081.917969 161.759567 18478.166016 166.09494 2756606.5 168.174789 34225.769531 174.091034 145131.640625 176.06723 68839.71875 176.079239 3392920.5 177.063248 77279.101562 189.276764 19181.892578 194.089996 236519.96875 202.159271 19125.771484 224.140518 43064.1875 241.167053 109808.46875 243.182953 22445.003906 251.152573 28965.136719 266.16153 27100.628906 267.146484 67444.617188 269.161865 499143.5 270.116028 23066.457031 270.145966 759833.375 270.175842 25475.916016 283.189026 595336.25 285.205383 110421.492188 287.172516 499871.5625 293.174011 118019.257812 294.156189 45693.515625 311.183685 967754.5 312.13739 23903.720703 312.16748 1109399.625 329.112061 131598.78125 329.131561 85967.351562 329.194153 18091294.0 329.274261 92416.78125 329.299255 28988.277344 329.323273 60042.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016346728 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCCCc1ccccc1 INCHI=InChI=1S/C18H21NO4/c20-16-9-8-14(12-17(16)21)11-15(18(22)23)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15,19-21H,4,7,10-11H2,(H,22,23) INCHIAUX=GXFMXFXHOWLGQR-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346728 SCANS=3701 56.95599 119316.0625 60.04504 204926.5625 62.142509 104044.710938 63.196972 99994.609375 67.383621 96229.664062 79.036919 190955.921875 88.039841 2896091.5 88.346939 108550.945312 91.046249 133513.203125 91.049019 212065.234375 91.054733 4952045.5 92.551208 927842.5625 92.964897 149849.5625 93.034027 187206.484375 99.513062 133022.5 107.049408 476919.8125 111.044327 1355355.25 119.0494 324867.90625 119.085716 1431838.0 121.064636 190436.171875 123.043793 202783.046875 125.059731 220480.9375 134.576599 114912.789062 135.044006 8226413.0 136.112015 15445038.0 137.050949 106161.21875 137.059586 6738219.0 139.038834 16297486.0 144.490097 133812.09375 144.501221 135893.984375 146.095428 151357.796875 148.112015 166032.828125 149.059586 1721105.0 150.874817 103745.851562 151.062607 293691.25 152.070541 1113865.875 153.054245 161726.90625 157.502823 114513.914062 163.038864 4908354.5 166.086136 18963092.0 176.070114 139826.90625 181.049271 9623486.0 192.10173 1416180.875 194.080856 541179.75 249.59407 125663.3125 250.604965 112062.945312 270.148499 56433496.0 316.15387 83243280.0 316.231598 600514.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346729 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,6,9-11H2,1-2H3,(H,17,18) INCHIAUX=UMHUATOAMCELNN-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346729 SCANS=3702 51.042801 285989.3125 51.04493 93192.78125 58.06596 191520.40625 62.19788 107468.234375 62.543739 256210.28125 70.363632 83987.40625 72.39077 91607.09375 77.809433 78382.226562 80.794144 88793.648438 81.680801 83836.773438 86.096863 828612.6875 87.04464 137357.765625 91.046204 135866.0625 91.049759 176867.796875 91.054649 7506531.5 92.549004 187166.828125 92.554527 199067.171875 99.267014 87070.492188 100.112427 5606054.5 100.11795 72290.476562 119.085663 872733.75 128.10614 108473.992188 132.101501 229008.84375 148.111481 254297.8125 162.127548 508299.625 164.142761 165798.421875 204.089981 170495.109375 204.12294 245373.015625 204.134933 888521.75 204.142471 778881.0625 204.174454 130451824.0 204.206223 871244.625 204.21402 928514.0 204.225418 328151.375 204.24826 190397.703125 216.708405 83747.734375 232.170074 131953.25 238.913971 93601.148438 250.124664 588507.3125 250.137894 899185.125 250.179688 110322440.0 250.222443 1147749.75 250.231323 471116.75 250.278976 141783.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016346730 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-12(2)11-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,6,9-11H2,1-2H3,(H,17,18) INCHIAUX=UMHUATOAMCELNN-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:887 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346730 SCANS=3703 51.042831 209355.0 52.791 78831.734375 54.159691 84862.804688 62.54388 163512.875 68.50753 87959.625 85.537987 99480.585938 86.096931 570686.9375 91.048988 267684.96875 91.054611 4687460.0 92.548897 163259.890625 92.554192 254874.75 100.076134 600744.1875 100.112396 3162707.75 112.082733 113986.804688 119.085518 701348.0 125.677132 107605.875 128.070892 107444.546875 137.125061 103297.421875 162.127686 278893.8125 204.137772 3174870.5 204.174362 80259144.0 204.206146 484048.0 204.213943 658104.875 222.14827 117919.273438 250.106323 120347.046875 250.11113 175419.421875 250.14325 7493755.5 250.179581 62999632.0 250.222015 505229.125 250.231873 402363.25 258.673126 120596.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016346731 PEPMASS=258.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H19NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15,16) INCHIAUX=QGNDJFQEYUBHIW-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346731 SCANS=3704 50.33709 44743.78125 53.812359 40207.136719 58.065941 773880.5 64.527473 164584.0625 64.530502 48318.660156 72.081467 237520.359375 87.121033 38416.933594 90.925911 41074.433594 91.054672 9243827.0 91.328621 46373.636719 92.550667 131360.546875 119.085579 1188491.875 122.02726 186109.203125 138.022003 128826.476562 140.037369 7227171.5 145.170334 44967.085938 149.11972 66521.742188 152.037369 76970.789062 162.116592 30708.185547 162.127441 2530826.25 174.3423 42828.394531 176.142853 960817.9375 180.068268 50425.660156 257.995331 75022.242188 258.027405 104341.539062 258.04303 150737.375 258.059143 529722.625 258.070496 487148.78125 258.115387 66819868.0 258.160828 276839.125 258.171936 381654.0625 258.194702 592663.4375 258.221191 67391.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346732 PEPMASS=258.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H19NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15,16) INCHIAUX=QGNDJFQEYUBHIW-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346732 SCANS=3705 50.533829 194885.125 52.39669 164138.453125 56.561779 195068.0 58.065929 2733990.5 61.659012 162743.28125 64.527657 546492.25 67.221771 214768.96875 72.08136 687932.3125 75.052628 183718.546875 84.882233 188175.515625 91.054718 35663856.0 91.059082 621995.75 92.553909 599913.5625 119.085716 4671659.0 121.803802 221516.4375 122.026962 419958.84375 127.075844 206015.25 129.396667 182342.859375 133.438278 242934.21875 138.022171 458854.15625 140.037445 29339024.0 151.2202 198303.5 151.559296 207494.15625 152.036987 339076.53125 162.127518 9879585.0 166.638763 238824.4375 176.143097 3543339.75 245.809891 212010.390625 258.042847 650722.5625 258.058777 1723471.375 258.070038 1292700.5 258.115479 273804384.0 258.159576 1619657.125 258.171692 2025212.625 258.188232 625864.125 258.219604 326793.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346733 PEPMASS=275.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H19NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15,16) INCHIAUX=QGNDJFQEYUBHIW-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346733 SCANS=3706 58.065971 23531.140625 63.34761 2664.727783 64.527496 14813.898438 64.761322 2798.967285 72.081329 6271.653809 80.180679 2875.049072 91.05468 278192.21875 92.550278 12745.46875 93.830307 3208.92041 96.239693 2877.914062 103.303223 3060.467773 108.915977 2874.335693 119.085564 47653.902344 120.177017 3270.135254 122.027039 7395.54248 138.022141 6052.158691 140.026215 5233.97998 140.03743 268977.59375 140.04863 6875.247559 152.03717 4548.862305 158.814987 3504.949219 162.127487 103433.515625 162.138962 1815.682495 176.142914 33667.398438 226.0914 3224.755615 229.180969 3999.518555 256.126526 4748.472168 257.997131 4455.241699 258.008575 5967.063477 258.042114 14378.266602 258.059265 46198.5625 258.070282 40911.734375 258.115509 6353363.0 258.160583 33291.417969 258.172333 48221.980469 258.187897 15630.336914 258.204773 8187.877441 258.239502 5974.63623 260.126648 4509.285156 275.185791 8574.725586 275.255219 5239.459473 END IONS BEGIN IONS TITLE=CCMSLIB00016346734 PEPMASS=275.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C12H19NO3S/c1-13(10-11-17(14,15)16)9-5-8-12-6-3-2-4-7-12/h2-4,6-7H,5,8-11H2,1H3,(H,14,15,16) INCHIAUX=QGNDJFQEYUBHIW-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346734 SCANS=3707 50.309399 9651.337891 53.865391 9964.727539 55.509651 8984.458984 58.06599 81047.304688 58.278629 11278.93457 64.527527 57708.5625 66.416206 10253.766602 72.081177 14524.549805 81.462837 11134.029297 87.903038 9684.735352 91.049919 42879.960938 91.05468 1275543.0 92.547913 26286.431641 92.554153 35683.796875 109.86657 9866.494141 119.08567 212141.25 122.027161 26798.068359 138.021835 25879.878906 139.309937 11424.841797 140.03743 1204104.0 146.699951 10339.742188 149.120193 16468.306641 152.036682 18792.433594 162.127518 474977.65625 162.138382 7029.338867 176.142761 144876.359375 258.011078 27898.958984 258.026917 30751.769531 258.042236 56253.941406 258.059052 205824.125 258.070221 156077.109375 258.115509 26809942.0 258.160492 147583.484375 258.17218 194633.46875 258.188721 72885.710938 258.203857 32475.732422 258.237793 34059.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016346735 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-11(20-12(2)17)14(15(18)19)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10H2,1-2H3,(H,18,19)/t11-,14+/m1/s1 INCHIAUX=XSFDPXFGQGUCQL-RISCZKNCSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346735 SCANS=3708 53.554371 127033.9375 56.05035 249741.6875 58.065899 244227.359375 58.51738 143492.453125 62.768269 173437.875 68.690712 141142.453125 70.065819 3252964.75 72.081543 144485.53125 85.029099 239958.09375 88.039627 252740.109375 88.076202 3183993.75 91.054703 13537148.0 92.548897 274523.6875 92.554192 312361.125 98.060417 4396467.0 102.033157 147973.890625 102.05513 706077.0625 105.069801 261274.984375 116.070808 13538873.0 116.077438 125010.117188 117.069931 1034406.3125 119.085693 6817575.5 119.094368 312729.78125 125.689713 162189.09375 130.086411 985280.125 132.080917 287096.90625 136.111771 212317.703125 145.049438 2586949.5 145.100845 196781.921875 146.096283 1828006.875 157.101654 198756.859375 164.454712 198262.421875 174.111206 271536.71875 174.127533 19404118.0 176.143127 1729281.25 192.138031 5731291.5 194.118103 181955.453125 202.103149 347141.75 202.122467 7631109.5 209.98259 158710.984375 220.088547 640586.6875 220.098862 543685.625 220.132904 97858856.0 220.177231 570670.0625 234.148392 5633858.0 234.170731 345027.875 238.143387 9328333.0 262.142456 1320130.25 280.09314 271770.53125 280.10202 547601.4375 280.1539 43250928.0 282.845642 179301.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016346736 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-11(20-12(2)17)14(15(18)19)16-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11,14,16H,6,9-10H2,1-2H3,(H,18,19)/t11-,14+/m1/s1 INCHIAUX=XSFDPXFGQGUCQL-RISCZKNCSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346736 SCANS=3709 51.160069 26529.232422 55.032509 51224.042969 55.391079 27606.03125 56.050369 50203.476562 58.066101 43305.136719 60.230999 38511.4375 66.988831 34652.492188 70.065842 711966.5625 72.081413 56131.460938 80.899559 35443.148438 88.040047 43646.285156 88.076157 730070.375 91.049721 78700.257812 91.054688 3514766.75 92.550079 165361.75 96.674812 34750.328125 98.060417 1113649.125 102.05529 170940.1875 105.070351 50895.296875 116.070793 3395602.0 117.069763 272222.0 118.06559 187296.53125 118.072952 56979.585938 119.068626 141773.40625 119.08564 1360541.0 119.094269 72879.492188 130.086502 203713.125 131.085434 69594.21875 132.080688 1043453.375 132.088104 27398.904297 133.084137 787379.0 134.095886 44369.089844 136.112045 129375.4375 137.115341 126197.695312 138.847778 40465.421875 142.033371 97857.414062 144.0569 134600.296875 144.062653 101033.929688 144.080643 19375848.0 144.103928 125210.570312 144.11087 53059.585938 145.050339 576344.25 145.084122 20023714.0 145.114746 73288.304688 146.096436 385316.40625 148.111877 6863896.0 149.115417 7000099.0 154.032227 52299.234375 157.101288 50244.382812 162.127579 40543.476562 163.131744 43919.003906 174.111649 39643.925781 174.127518 4944877.5 176.14296 380928.6875 192.12059 79563.335938 192.138031 1538363.375 202.103165 76452.117188 202.12236 1876481.375 220.132874 21421478.0 220.176758 162230.453125 220.189941 57841.890625 234.148575 1179836.0 238.143387 2207900.75 262.143097 248378.78125 280.090302 49610.890625 280.153595 7941842.0 280.187958 9646173.0 280.215363 140466.0625 280.251465 56147.914062 295.195801 41593.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016346737 PEPMASS=338.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C17H23NO6/c19-15(20)8-9-16(21)24-12-10-14(17(22)23)18-11-4-7-13-5-2-1-3-6-13/h1-3,5-6,14,18H,4,7-12H2,(H,19,20)(H,22,23)/t14-/m0/s1 INCHIAUX=OWXRJHCKNGXWDX-AWEZNQCLSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346737 SCANS=3710 55.03244 4259.666504 56.05048 3165.322754 59.821659 2165.887695 60.044998 4788.088867 61.067379 2329.633057 63.239899 2343.915771 63.939621 2239.048096 70.061974 5784.269531 70.065857 150936.265625 70.898933 2936.486328 73.029182 6908.252441 74.024422 4094.87915 74.060608 13051.359375 88.039886 87191.429688 88.071381 3001.836426 88.076233 39148.921875 91.054703 303817.125 91.061684 2751.509766 91.70472 2931.488525 92.547539 4528.15625 92.553886 14427.629883 98.060364 10933.371094 100.31852 3132.931152 101.016922 3136.971191 101.023651 77254.382812 102.055344 58207.496094 103.039169 11591.413086 103.18354 2648.817871 105.069763 2998.891602 117.070084 18358.292969 119.034439 2983.000732 119.085678 83813.90625 130.262299 2818.228516 136.111816 9401.050781 146.095993 4707.298828 148.111618 3792.508789 157.247467 2844.173584 157.609985 3032.486572 162.127151 4457.062012 174.095734 8178.794922 174.127548 1249956.25 174.158569 9459.220703 190.062881 2563.721436 192.102646 19564.111328 192.138092 548152.3125 202.122238 12587.068359 203.055069 28172.240234 220.132904 1997662.25 220.177353 15258.800781 225.068344 3467.798828 238.143402 655219.75 258.115448 5187.143555 282.227264 3913.873047 292.153564 10796.77832 320.148987 10355.148438 338.159119 2169190.75 338.24231 13427.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016346738 PEPMASS=338.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C17H23NO6/c19-15(20)8-9-16(21)24-12-10-14(17(22)23)18-11-4-7-13-5-2-1-3-6-13/h1-3,5-6,14,18H,4,7-12H2,(H,19,20)(H,22,23)/t14-/m0/s1 INCHIAUX=OWXRJHCKNGXWDX-AWEZNQCLSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346738 SCANS=3711 61.56316 1947.585571 70.065826 47035.179688 74.060493 5144.519531 85.028664 2635.765625 88.03981 20359.683594 88.076279 11944.178711 89.941933 2191.522705 91.048981 4558.328125 91.054688 87007.773438 91.060181 5187.873047 92.547897 5941.192871 92.554321 10373.009766 98.060257 3124.887695 101.02375 21271.841797 102.055267 18394.921875 103.039391 5760.751953 111.499527 2394.583252 117.07019 2934.608887 117.568352 2465.084717 119.085777 23231.130859 142.871353 2803.686523 174.127533 345840.59375 182.15094 2749.398682 192.101318 5528.237793 192.138092 148386.890625 197.957474 2278.201172 202.122757 3703.71167 203.054413 7683.26416 220.132874 605751.375 238.143372 199680.796875 238.740845 2334.19043 292.154114 4953.858398 293.185455 2929.46582 320.15033 3405.565918 329.615234 2537.082764 338.159058 757842.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346739 PEPMASS=240.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCCNCCc2ccccc2)cc1 INCHI=InChI=1S/C17H21N/c1-3-8-16(9-4-1)12-7-14-18-15-13-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2 INCHIAUX=MCXHGJLRTJKZGT-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346739 SCANS=3712 51.503139 117722.109375 51.923271 119753.65625 58.732441 144623.65625 59.94313 125942.5 60.04287 269886.375 60.045502 157040.296875 60.573391 128614.164062 79.054977 362762.625 85.713921 126786.3125 91.054604 2466736.75 91.527702 125401.867188 92.550179 373226.34375 103.054657 437785.96875 105.051514 188335.4375 105.055794 474376.0 105.070183 74484200.0 119.0858 691493.3125 122.096931 208220.125 126.909348 144381.671875 129.544647 137115.515625 131.378448 177294.125 136.112045 340570.90625 145.100281 207528.53125 146.096222 222497.953125 148.111969 1906177.75 189.983505 143847.9375 195.116913 452613.21875 199.733307 139841.5 213.031769 161653.984375 235.81871 154499.625 238.376617 146037.25 240.124161 1032546.625 240.174271 170351376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346740 PEPMASS=240.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCCNCCc2ccccc2)cc1 INCHI=InChI=1S/C17H21N/c1-3-8-16(9-4-1)12-7-14-18-15-13-17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2 INCHIAUX=MCXHGJLRTJKZGT-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346740 SCANS=3713 51.023911 268268.65625 52.086281 194113.25 56.491562 164750.421875 58.826111 180410.59375 60.042568 1267192.25 61.837059 167532.0 77.039658 848959.0 79.054771 1530955.0 91.049187 342746.875 91.054657 9285542.0 92.553848 660401.375 95.049454 400963.71875 103.05455 1748852.625 104.552773 347724.25 105.047234 324796.125 105.051163 782996.625 105.055634 2270484.5 105.058487 1943530.875 105.070213 297204544.0 105.081863 1462134.25 105.085007 2058668.5 105.09761 409305.0625 105.591309 360359.5 105.59803 213157.5625 117.069908 387178.78125 119.085663 2348267.75 122.096672 583323.0 136.112213 1225357.125 145.101105 917956.0625 146.09549 264322.09375 148.112015 6794031.5 148.123322 468741.4375 162.127853 262344.0625 167.084366 240246.203125 173.636765 203057.6875 195.115723 1714041.375 201.265274 209036.265625 203.910248 199843.78125 238.391418 748702.6875 240.108429 1610501.625 240.123962 4055060.25 240.134354 3728735.5 240.174377 581985856.0 240.213974 2416086.75 240.225845 3825652.0 240.254333 755143.875 240.2686 588036.5 241.977753 737065.0 243.356979 231065.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346741 PEPMASS=295.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1 INCHI=InChI=1S/C19H22N2O/c22-17-8-9-19-18(13-17)16(14-21-19)10-12-20-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,20-22H,4,7,10-12H2 INCHIAUX=QQSDTZADNCNMTJ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346741 SCANS=3714 85.549843 174055.75 91.05481 196271.234375 92.54998 555372.3125 92.555328 204375.90625 95.563843 185301.65625 104.241493 159726.921875 112.161171 162492.1875 115.054291 292745.3125 117.057663 243291.796875 132.080521 925838.1875 133.063522 197330.5625 134.059998 1657353.125 136.111954 353210.03125 142.80748 174568.40625 148.075592 7177325.0 148.086533 153954.265625 148.111938 28532516.0 160.040314 260901.546875 160.075516 135449968.0 160.103088 840791.0 162.126968 238423.015625 180.583801 211847.359375 295.180054 30603948.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346742 PEPMASS=295.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1 INCHI=InChI=1S/C19H22N2O/c22-17-8-9-19-18(13-17)16(14-21-19)10-12-20-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,20-22H,4,7,10-12H2 INCHIAUX=QQSDTZADNCNMTJ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:4754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346742 SCANS=3715 57.070721 2312.706543 61.31015 1645.313477 67.176903 1593.104614 71.984329 1777.670898 73.435867 2049.110352 74.247658 2117.253418 77.678688 1757.215576 81.070557 3235.340088 83.085983 3420.900146 90.977142 23191.880859 92.552902 6158.693848 105.069862 2382.522461 109.039917 2072.908936 109.101532 2781.03833 112.788101 1961.234253 116.530861 2079.843018 118.049911 6016.137695 121.101227 3104.475342 123.080437 3240.055176 125.12989 2269.07251 132.080856 3156.919678 133.101364 3329.636963 134.060135 6978.76416 140.037292 11819.583984 144.08078 3007.0 148.075745 24370.140625 148.111908 75764.476562 148.123535 4343.120605 152.037262 6402.088379 155.107849 2224.883789 158.963791 24646.048828 160.0755 415601.03125 162.090561 2268.058105 165.018417 5749.892578 174.091232 9025.082031 174.128021 6125.023438 177.126022 2245.593018 193.085541 3023.675049 194.73558 1955.013794 226.95137 8291.365234 261.477722 2210.578613 277.169769 4330.054688 277.216431 8557.387695 278.17804 58832.742188 295.117401 2737.382324 295.151489 4250.12793 295.180054 143081.875 295.21463 16339.818359 295.318024 7760.341309 END IONS BEGIN IONS TITLE=CCMSLIB00016346743 PEPMASS=295.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCCCc3ccccc3)c2c1 INCHI=InChI=1S/C19H22N2O/c22-17-8-9-19-18(13-17)16(14-21-19)10-12-20-11-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-9,13-14,20-22H,4,7,10-12H2 INCHIAUX=QQSDTZADNCNMTJ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:4864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346743 SCANS=3716 56.598949 1763.0802 76.369888 2146.039307 90.976967 6578.731934 92.552078 4168.182617 107.59951 2259.926758 115.802994 1978.836548 120.671417 2034.094116 123.967407 1908.438721 130.335815 1765.901367 132.08078 2126.169189 148.075607 7150.039062 148.111938 20450.539062 150.980225 2625.568359 158.963776 6630.039551 160.075577 104295.265625 174.090134 2597.311523 278.17807 17290.261719 295.114899 2539.465576 295.17981 12592.501953 295.20993 3527.025635 295.318573 2794.444336 END IONS BEGIN IONS TITLE=CCMSLIB00016346744 PEPMASS=244.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCCCc1ccccc1 INCHI=InChI=1S/C11H17NO3S/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,13,14,15) INCHIAUX=OWGXATUNFFGYCQ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346744 SCANS=3717 50.757038 44020.0 56.101501 53375.5625 58.065922 216343.140625 61.0242 106203.390625 65.039299 52879.210938 78.275543 51794.492188 81.093521 61751.894531 91.043022 135674.765625 91.054764 16224020.0 92.548363 194776.921875 92.554871 156407.859375 95.060822 51389.578125 96.345543 52111.167969 108.011848 610161.75 118.078659 65757.929688 119.085709 3051555.75 119.094398 131584.953125 126.022041 4211926.5 148.112152 287462.3125 162.127609 1108313.625 190.617233 64311.980469 244.047592 452520.875 244.059555 256512.4375 244.099945 58623112.0 244.151947 351635.90625 244.180817 975722.5625 244.208908 102368.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016346745 PEPMASS=266.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCCCc1ccccc1 INCHI=InChI=1S/C11H17NO3S/c13-16(14,15)10-9-12-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,13,14,15) INCHIAUX=OWGXATUNFFGYCQ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346745 SCANS=3718 55.063721 1976.394043 58.0662 3179.789551 66.542557 2960.592285 76.249336 2345.387695 82.801033 2145.526367 84.044724 2357.122559 84.081284 5369.702637 86.09684 3871.862549 87.189133 2326.084229 88.039726 9730.537109 88.978539 3194.136475 91.049919 3540.610107 91.054688 115596.1875 92.05793 3641.79126 92.550903 12872.65332 98.060371 12796.780273 99.063759 2630.356445 101.047119 2395.522461 102.055458 4844.54541 102.091614 10848.754883 103.063026 4816.284668 106.065201 11584.075195 106.072739 3710.155273 114.054588 3561.197998 116.070869 5382.112305 116.107162 34234.003906 117.069992 13971.095703 118.07766 3287.938965 119.085793 19842.984375 120.103821 2425.399658 121.028397 9079.132812 125.107353 3379.832031 130.050064 17215.806641 130.086212 27655.574219 130.976959 4963.012207 131.05275 9647.459961 132.333847 2471.70752 133.031448 3343.942627 134.050034 4992.087402 134.059998 96541.296875 136.11142 3062.646729 143.12149 2550.575928 144.090088 3755.328369 144.101761 109942.578125 148.096771 10456.237305 148.11232 4440.014648 152.882889 2763.209961 162.054718 962015.3125 162.127258 22632.912109 164.143295 2919.688232 170.080887 4009.825195 175.061996 3423.241943 176.143631 6007.384277 182.54808 2931.372559 184.109421 3951.598633 190.158951 2926.106445 192.101379 3017.139893 192.136658 2672.834717 193.109695 4662.034668 202.158218 3325.171387 203.126266 5617.901367 204.138702 15058.157227 204.174789 10340.155273 208.116547 3753.237305 220.11293 4965.339355 220.13327 21399.523438 220.169357 115253.804688 222.148514 208144.875 238.087585 2658.739502 238.124619 5035.51709 248.106689 8583.990234 248.127335 9726.948242 248.164093 169365.296875 248.191101 3428.063965 249.091797 5567.238281 249.130936 61585.40625 266.02533 3440.661377 266.082001 700855.25 266.116821 215167.984375 266.143341 11108.938477 266.174805 1418573.25 266.256653 12255.162109 268.279327 2613.391602 END IONS BEGIN IONS TITLE=CCMSLIB00016346746 PEPMASS=279.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCCNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H22N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-17-15-21-19-11-5-4-10-18(17)19/h1-5,7-8,10-11,15,20-21H,6,9,12-14H2 INCHIAUX=IVASPYPCUQTGIG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346746 SCANS=3719 51.91954 119275.828125 58.939499 115848.289062 63.971722 109557.648438 69.138832 123902.539062 72.746834 118284.835938 77.039467 151610.140625 91.055168 449190.8125 92.549454 373097.90625 92.55481 241979.4375 104.832176 124038.296875 111.222343 140908.078125 111.229889 122481.78125 115.054169 178786.5625 117.070091 631729.9375 118.065239 1926570.875 120.341629 152643.25 132.070572 199297.3125 132.080719 8359608.5 136.112289 1201956.375 140.037735 288195.21875 143.073318 538268.3125 144.037262 216161.140625 144.050262 523843.65625 144.057083 1341701.75 144.062332 1109077.25 144.080658 200864032.0 144.099548 1129220.75 144.104279 1443365.75 144.110886 405632.28125 144.130585 244624.5625 145.065018 190445.609375 148.111877 70038416.0 152.037354 189711.71875 162.127609 419043.4375 226.73053 148336.5625 244.065613 154515.890625 279.121185 378371.09375 279.185059 47796848.0 279.246429 209567.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346747 PEPMASS=279.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCCNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C19H22N2/c1-2-7-16(8-3-1)9-6-13-20-14-12-17-15-21-19-11-5-4-10-18(17)19/h1-5,7-8,10-11,15,20-21H,6,9,12-14H2 INCHIAUX=IVASPYPCUQTGIG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346747 SCANS=3720 50.43996 109586.546875 59.03532 131600.296875 79.557953 134513.0625 92.549927 576961.625 92.555603 286154.0 115.054787 172995.15625 117.069794 225867.828125 118.065292 818489.125 120.679291 128600.109375 128.217819 155383.421875 132.080627 3696769.5 132.562836 175170.390625 136.111816 384910.59375 143.072662 257868.75 144.056946 622899.0 144.062134 338468.09375 144.080627 86826792.0 144.103897 639323.375 144.110901 237057.203125 148.111877 30859536.0 162.127762 229938.84375 180.066116 145427.171875 186.494827 173610.8125 279.18512 23150500.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346748 PEPMASS=256.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCCCc2ccccc2)cc1 INCHI=InChI=1S/C17H21NO/c19-17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14H2 INCHIAUX=SJSNYEZWGGSNKY-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346748 SCANS=3721 64.041283 120642.65625 77.039558 145506.8125 85.273102 41509.839844 90.384773 40449.132812 91.054626 1134431.5 91.060043 61993.925781 93.070374 1358995.0 95.049583 185013.34375 103.054611 633918.875 105.044617 51944.882812 105.070236 134633.265625 119.085861 353426.03125 121.026787 101291.1875 121.046547 495082.875 121.064903 74353800.0 121.079147 440615.21875 121.083153 420704.4375 121.098328 77767.625 121.104858 43508.9375 121.709778 74146.078125 134.096146 124089.515625 136.111969 12762276.0 148.112503 69641.085938 159.432739 56008.8125 160.452972 46746.328125 210.110306 212074.203125 210.220993 163950.390625 238.158371 177665.4375 250.754303 42472.695312 256.081543 75610.265625 256.096161 86218.414062 256.114441 376275.875 256.124146 274488.78125 256.169128 52329412.0 256.214386 270573.03125 256.225647 580172.75 256.239868 51395.582031 256.272797 74577.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016346749 PEPMASS=256.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCCCc2ccccc2)cc1 INCHI=InChI=1S/C17H21NO/c19-17-10-8-16(9-11-17)12-14-18-13-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,18-19H,4,7,12-14H2 INCHIAUX=SJSNYEZWGGSNKY-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch2_P2_C4.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346749 SCANS=3722 51.023979 130088.132812 53.540771 64107.382812 64.041283 328650.84375 65.039803 115093.484375 77.039772 400652.09375 81.402702 61994.199219 91.04895 183271.53125 91.054626 3340279.0 92.552383 645299.25 93.064377 89698.125 93.070343 3634630.0 95.049591 685563.4375 103.054527 1817627.0 105.044701 151176.640625 105.069939 90574.945312 118.994904 89511.054688 119.08577 897291.6875 121.021423 156952.75 121.031059 167448.296875 121.041344 497375.28125 121.04657 1180569.25 121.064919 190225424.0 121.083321 1147907.25 121.0989 102564.75 121.103111 172762.859375 134.096802 111155.085938 136.090607 222804.765625 136.111984 33097346.0 148.112396 177569.3125 229.15062 98111.070312 238.159256 101894.015625 256.096954 357038.125 256.113098 914366.625 256.125916 643080.5625 256.169159 132364424.0 256.225067 875577.5 256.241791 287806.5625 256.275421 80841.953125 256.287262 139761.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016346750 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-9(2)6-5-7-10(3)8-13-11(4)12(14)15/h6,10-11,13H,5,7-8H2,1-4H3,(H,14,15) INCHIAUX=FNDHJBQMINWNGD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346750 SCANS=3723 53.54435 96357.15625 55.055061 696168.8125 56.050381 114686.726562 57.068062 67947.570312 57.070759 1065702.625 57.073582 73843.453125 57.1436 43566.054688 58.06599 177245.1875 67.054947 198954.265625 67.411987 45914.707031 69.070648 22134488.0 69.0784 183479.90625 70.065887 163411.515625 71.086357 55960.945312 74.06076 198156.0625 81.070587 190800.59375 83.086151 6176279.5 84.081596 60401.332031 90.037628 170143.34375 90.055511 7492961.0 92.551849 86093.28125 97.10144 93795.640625 102.055344 1073477.375 104.053253 103500.054688 112.112251 768881.9375 119.326607 47132.382812 123.116852 548699.5 125.123863 106943.867188 125.132561 1311345.0 126.000031 49265.234375 126.127861 54906.625 140.061829 47410.742188 141.150848 307075.0625 153.425568 54124.75 158.09903 71921.828125 158.117447 655736.9375 158.389191 53429.757812 168.17453 13188118.0 176.032761 51626.613281 180.174759 102751.992188 194.978424 54996.144531 212.665558 57063.859375 214.179932 41929904.0 214.222702 265159.6875 214.233841 78334.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016346751 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-9(2)6-5-7-10(3)8-13-11(4)12(14)15/h6,10-11,13H,5,7-8H2,1-4H3,(H,14,15) INCHIAUX=FNDHJBQMINWNGD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346751 SCANS=3724 54.37569 131392.40625 55.05508 1177373.625 56.050362 174379.0625 57.070751 1987726.5 58.06599 319243.8125 67.055069 391816.0625 69.070648 42642228.0 70.065857 424378.9375 74.060753 518926.1875 75.193207 179297.03125 81.070503 268396.5 83.086143 10611473.0 90.055496 14161808.0 90.061287 351368.3125 92.550179 554219.6875 94.348106 140289.515625 102.055359 2188040.0 112.112122 1487635.5 112.557549 166809.0625 123.116913 748025.25 125.132584 2634441.5 141.150909 590509.4375 141.37262 164065.015625 158.117508 1104076.875 163.508896 149828.484375 168.174515 24644498.0 214.179901 76595888.0 214.2229 509958.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346752 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-9(2)6-5-7-10(3)8-13-11(4)12(14)15/h6,10-11,13H,5,7-8H2,1-4H3,(H,14,15) INCHIAUX=FNDHJBQMINWNGD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346752 SCANS=3725 54.72287 1796.259766 62.130039 2133.300049 67.968193 2007.683716 69.070534 4947.09082 71.08577 6413.087402 83.056313 2257.700195 83.060959 41337.421875 86.096588 7378.337891 88.270782 2043.378906 91.054916 2642.787842 95.055023 3490.296143 95.06086 63468.734375 98.096916 23130.337891 104.084229 1851.31665 105.069969 3963.634766 110.096687 58329.734375 111.888023 1961.222046 112.087196 21250.914062 112.482094 1981.978394 112.531708 2034.841553 120.080971 185311.6875 121.064903 2512.250244 123.116829 5966.181152 131.048889 8925.43457 135.026962 5477.947266 140.143433 2453.115234 149.059418 6816.373047 154.159225 16393.373047 164.117752 2379.551758 166.086136 106959.835938 166.10051 3853.214844 170.566788 2181.076904 186.367966 2018.276733 190.142471 7417.262695 190.15889 108116.460938 190.176682 2840.624756 192.149399 340336.75 209.91571 2384.750488 236.163773 253762.859375 236.21196 337497.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346753 PEPMASS=299.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H30N4O2/c1-11(2)6-4-7-12(3)10-19-13(14(20)21)8-5-9-18-15(16)17/h6,12-13,19H,4-5,7-10H2,1-3H3,(H,20,21)(H4,16,17,18) INCHIAUX=GSQHWGVYOIFFEX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346753 SCANS=3726 55.055061 67685.234375 56.83403 44562.84375 57.070309 92720.0 60.055969 1101039.75 62.146858 36085.949219 67.054718 47993.542969 69.070663 1715104.0 69.074043 95713.296875 70.065887 2452575.25 72.08152 1252389.25 72.085243 49086.929688 74.809898 54971.199219 83.086143 515919.0625 84.081131 61508.078125 92.549896 72518.664062 92.554871 54946.484375 93.618088 47650.226562 97.076523 539972.4375 98.059914 188491.5 112.087242 2892078.0 113.071411 271213.9375 114.055168 58541.988281 114.102867 4992241.0 114.110764 78172.507812 114.11422 83059.46875 115.086449 179571.0 116.070862 3150588.5 116.082848 66307.085938 118.086021 51363.921875 123.116791 285017.5 125.132309 117682.75 128.069962 156500.0625 129.101578 144104.25 130.097519 2911031.75 140.081116 127971.46875 140.143295 91589.921875 141.065491 62955.910156 142.159241 419415.6875 154.158951 1711695.375 158.0923 5305729.5 158.103409 87548.546875 164.142563 76918.773438 175.107819 74373.070312 179.423828 42716.269531 180.815109 42906.539062 194.190323 1561708.75 194.328629 48425.566406 196.205902 5423027.0 196.21933 112909.75 207.4552 55437.09375 221.200043 57861.914062 222.18457 80767.132812 236.211884 94660.921875 238.227798 134817.0 239.211197 581778.1875 240.195557 12414940.0 253.238525 911535.125 255.254089 405488.53125 265.19162 53426.855469 281.233154 1068311.375 282.217224 440270.375 299.176056 140600.15625 299.183777 84659.828125 299.243835 22150480.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346754 PEPMASS=321.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H30N4O2/c1-11(2)6-4-7-12(3)10-19-13(14(20)21)8-5-9-18-15(16)17/h6,12-13,19H,4-5,7-10H2,1-3H3,(H,20,21)(H4,16,17,18) INCHIAUX=GSQHWGVYOIFFEX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346754 SCANS=3727 54.67894 3387.937256 76.511169 3849.329346 80.304939 4309.205566 85.473389 4176.111328 92.04747 7588.304199 92.549583 10693.541992 92.554909 6171.431641 97.243523 4197.125488 121.026512 4912.133301 135.05307 6763.122559 138.052536 71487.15625 150.063507 14783.799805 152.079315 24089.542969 155.05043 5458.512695 162.06366 891506.25 163.047607 19307.109375 172.06073 5210.244141 178.081818 4352.976074 180.074188 703214.25 194.190933 11537.745117 199.880646 4748.300293 216.172394 22756.529297 234.182693 40561.578125 239.183212 9692.250977 243.182892 12120.466797 244.165817 5582.484863 249.661301 5304.028809 255.253891 6504.432129 257.190796 5192.321289 261.193512 537814.1875 262.17749 786925.6875 263.182892 6745.063965 275.221008 16227.196289 275.257385 4819.683594 277.235046 7879.839844 279.204254 20986.078125 280.207733 66003.53125 286.189667 7106.629395 303.187836 19866.074219 303.215118 971433.625 304.198914 52136.0 321.225647 1366259.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346755 PEPMASS=299.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H30N4O2/c1-11(2)6-4-7-12(3)10-19-15(17)18-9-5-8-13(16)14(20)21/h6,12-13H,4-5,7-10,16H2,1-3H3,(H,20,21)(H3,17,18,19) INCHIAUX=UTRUBNNVMJJIKX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346755 SCANS=3728 55.055061 67685.234375 56.83403 44562.84375 57.070309 92720.0 60.055969 1101039.75 62.146858 36085.949219 67.054718 47993.542969 69.070663 1715104.0 69.074043 95713.296875 70.065887 2452575.25 72.08152 1252389.25 72.085243 49086.929688 74.809898 54971.199219 83.086143 515919.0625 84.081131 61508.078125 92.549896 72518.664062 92.554871 54946.484375 93.618088 47650.226562 97.076523 539972.4375 98.059914 188491.5 112.087242 2892078.0 113.071411 271213.9375 114.055168 58541.988281 114.102867 4992241.0 114.110764 78172.507812 114.11422 83059.46875 115.086449 179571.0 116.070862 3150588.5 116.082848 66307.085938 118.086021 51363.921875 123.116791 285017.5 125.132309 117682.75 128.069962 156500.0625 129.101578 144104.25 130.097519 2911031.75 140.081116 127971.46875 140.143295 91589.921875 141.065491 62955.910156 142.159241 419415.6875 154.158951 1711695.375 158.0923 5305729.5 158.103409 87548.546875 164.142563 76918.773438 175.107819 74373.070312 179.423828 42716.269531 180.815109 42906.539062 194.190323 1561708.75 194.328629 48425.566406 196.205902 5423027.0 196.21933 112909.75 207.4552 55437.09375 221.200043 57861.914062 222.18457 80767.132812 236.211884 94660.921875 238.227798 134817.0 239.211197 581778.1875 240.195557 12414940.0 253.238525 911535.125 255.254089 405488.53125 265.19162 53426.855469 281.233154 1068311.375 282.217224 440270.375 299.176056 140600.15625 299.183777 84659.828125 299.243835 22150480.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346756 PEPMASS=321.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H30N4O2/c1-11(2)6-4-7-12(3)10-19-15(17)18-9-5-8-13(16)14(20)21/h6,12-13H,4-5,7-10,16H2,1-3H3,(H,20,21)(H3,17,18,19) INCHIAUX=UTRUBNNVMJJIKX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346756 SCANS=3729 54.67894 3387.937256 76.511169 3849.329346 80.304939 4309.205566 85.473389 4176.111328 92.04747 7588.304199 92.549583 10693.541992 92.554909 6171.431641 97.243523 4197.125488 121.026512 4912.133301 135.05307 6763.122559 138.052536 71487.15625 150.063507 14783.799805 152.079315 24089.542969 155.05043 5458.512695 162.06366 891506.25 163.047607 19307.109375 172.06073 5210.244141 178.081818 4352.976074 180.074188 703214.25 194.190933 11537.745117 199.880646 4748.300293 216.172394 22756.529297 234.182693 40561.578125 239.183212 9692.250977 243.182892 12120.466797 244.165817 5582.484863 249.661301 5304.028809 255.253891 6504.432129 257.190796 5192.321289 261.193512 537814.1875 262.17749 786925.6875 263.182892 6745.063965 275.221008 16227.196289 275.257385 4819.683594 277.235046 7879.839844 279.204254 20986.078125 280.207733 66003.53125 286.189667 7106.629395 303.187836 19866.074219 303.215118 971433.625 304.198914 52136.0 321.225647 1366259.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346757 PEPMASS=257.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)5-4-6-10(3)8-15-11(13(17)18)7-12(14)16/h5,10-11,15H,4,6-8H2,1-3H3,(H2,14,16)(H,17,18) INCHIAUX=XMPZAXPVXGGTAQ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346757 SCANS=3730 50.15097 55540.488281 53.955372 53509.671875 55.055302 124072.164062 56.248119 59612.351562 56.704971 60972.429688 57.070759 472725.78125 60.045238 565241.25 67.055 361212.15625 69.070618 4023719.5 69.07444 145319.28125 70.073929 194163.171875 71.744507 63120.578125 74.024361 264249.1875 76.039993 210986.4375 79.054649 67813.296875 81.070503 1973880.625 83.086029 1105159.625 84.045013 130360.101562 84.081444 179288.625 86.096909 485688.5 87.055801 1779456.75 87.060837 157625.171875 87.100517 197708.65625 88.039864 2673877.0 92.548149 134671.234375 92.553513 178550.6875 93.070633 229330.09375 95.085922 521673.625 96.081306 163640.96875 98.096237 82257.273438 101.071213 284101.25 102.055222 148832.765625 107.086098 230445.125 108.948601 83463.765625 110.096619 323950.375 112.112297 1996561.25 116.00441 66152.851562 116.03421 376757.03125 116.070938 223183.125 121.101303 759017.4375 123.081444 88525.984375 123.11692 14222546.0 124.11982 100595.976562 125.132393 469825.34375 128.034256 246880.6875 128.070724 203970.234375 128.143829 75206.976562 130.049805 1127864.875 132.101974 298349.84375 133.045868 100362.671875 133.050385 162029.578125 133.06073 4882219.5 133.105331 186537.09375 135.11673 556627.6875 138.091049 120271.367188 138.127609 106631.195312 142.086166 5441265.5 142.158356 140649.59375 145.061371 116991.0 145.101791 86050.351562 147.076126 228536.578125 152.040237 74793.367188 152.14325 7817185.0 154.158859 273321.65625 155.117477 120704.828125 156.065979 90515.0625 156.101791 1724039.875 163.11116 434976.28125 170.15361 1525997.125 180.138443 851483.625 181.121902 119218.648438 194.153839 1383106.625 194.189819 77566.820312 198.111099 190657.71875 198.148697 27635178.0 210.221542 125754.15625 211.180283 5693577.0 211.224564 1861434.875 212.164368 428763.78125 239.185104 86637.09375 239.210968 134413.25 240.158981 896917.125 240.195801 261805.5 240.645065 73467.8125 257.130157 251259.53125 257.185638 37603604.0 257.22583 4145704.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346758 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)5-4-6-10(3)8-15-11(13(17)18)7-12(14)16/h5,10-11,15H,4,6-8H2,1-3H3,(H2,14,16)(H,17,18) INCHIAUX=XMPZAXPVXGGTAQ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346758 SCANS=3731 55.055431 164128.9375 55.102211 156511.59375 57.070599 399807.78125 58.54261 145830.21875 60.045071 312782.75 66.573708 156721.671875 67.05497 257076.34375 69.067177 252126.671875 69.070663 2996936.5 70.065781 504198.125 76.03965 177460.0625 81.070511 1604465.5 83.086029 638312.8125 84.081451 197812.734375 87.055801 1441709.5 87.457787 148558.640625 88.039848 2234218.5 88.90947 150980.15625 89.941559 159801.1875 92.550407 501392.875 95.085777 426910.375 96.0811 193438.4375 100.686363 163687.421875 101.071381 299462.46875 101.811447 167454.40625 110.096481 309188.75 112.112541 1260065.75 116.034302 308805.5625 116.070648 518749.5 121.101067 543239.875 123.116966 11287300.0 123.124443 199394.671875 125.132874 315329.65625 128.034363 215270.65625 130.049911 1250074.875 133.060822 3763262.0 134.410172 167612.109375 135.116852 607936.3125 142.086227 4934547.5 148.329361 140112.15625 152.14325 5620053.5 156.065506 218856.84375 156.101944 1372905.75 163.111404 243392.265625 170.153931 1242032.625 180.137863 662368.75 194.154373 986840.9375 198.148758 22716992.0 211.180222 4328137.5 212.164169 345547.625 239.210556 462093.09375 240.159653 898429.125 240.19577 1287299.0 257.185638 32603142.0 257.215332 362953.1875 257.226715 316649.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016346759 PEPMASS=279.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)5-4-6-10(3)8-15-11(13(17)18)7-12(14)16/h5,10-11,15H,4,6-8H2,1-3H3,(H2,14,16)(H,17,18) INCHIAUX=XMPZAXPVXGGTAQ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346759 SCANS=3732 59.426929 1974.038086 69.070511 3535.629395 69.880913 1894.115845 71.049812 2097.552246 79.717659 2036.565308 83.06073 3383.243164 90.127373 1826.486328 95.060989 4276.205566 105.899689 2271.230225 110.020599 2089.048584 110.071503 10127.974609 111.075157 2392.189697 112.087402 2455.804443 114.92923 2193.696533 120.989563 4525.493652 138.005371 4632.006836 138.016068 102300.945312 138.052002 4120.311523 149.022858 2873.138428 156.076233 3886.838623 176.140732 7200.814941 190.156891 9931.8125 194.150482 5908.103516 200.164383 6563.659668 207.475128 2055.330566 220.130569 216315.484375 220.148178 3875.728516 233.183456 4414.524414 234.172531 2821.801514 234.196228 47986.296875 235.176895 9639.954102 235.199203 9798.966797 236.212418 4069.121582 261.15683 7657.871094 279.167297 303947.0 279.203064 2940.54248 279.214233 3532.402588 280.201599 36153.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016346760 PEPMASS=258.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO4/c1-9(2)5-4-6-10(3)8-14-11(13(17)18)7-12(15)16/h5,10-11,14H,4,6-8H2,1-3H3,(H,15,16)(H,17,18) INCHIAUX=KGDRZNOMVBVGRK-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346760 SCANS=3733 52.598389 20037.326172 55.055191 159154.75 57.070751 344310.09375 58.0742 46334.90625 60.045269 131085.078125 61.060471 24403.966797 64.541687 30338.273438 67.055 99142.9375 68.058273 25166.029297 69.070663 5651735.0 70.065948 61452.496094 70.07399 270403.75 71.086273 28201.052734 74.024406 288352.03125 76.040047 43526.582031 81.070457 409291.125 82.073837 237264.625 83.086166 1332512.25 84.044907 144382.71875 84.081337 83585.695312 84.089523 98474.546875 87.055923 304969.34375 88.039886 1479628.875 88.059151 79180.640625 89.037956 30009.527344 89.043037 151472.53125 91.72747 23261.447266 92.549103 73562.46875 93.070641 31536.871094 95.086166 110152.3125 96.089363 39427.160156 100.039719 92261.953125 101.071426 25078.619141 102.055222 257998.515625 107.086227 27930.292969 110.096939 78054.289062 111.10009 40664.199219 111.11721 79191.351562 112.112488 288306.9375 113.115723 192290.421875 114.055634 31570.714844 116.034447 929636.5 116.070831 115682.578125 117.037437 31238.617188 117.074387 35927.605469 117.777298 26559.404297 121.101479 99683.109375 122.104736 83162.328125 123.110023 25514.095703 123.116959 1927726.625 124.110962 53480.117188 124.113541 42828.535156 124.120293 2216096.25 124.129791 56416.953125 125.132439 425649.0625 126.135834 64639.875 128.034439 210024.1875 128.070633 91068.976562 129.073685 35019.472656 130.049942 464517.4375 131.053528 84375.546875 133.050797 38578.261719 133.060776 626255.8125 134.037064 54469.753906 134.044754 2583383.0 134.057816 16459.951172 134.064453 259957.234375 135.116241 56513.832031 136.120041 97925.578125 141.151062 67107.453125 142.086273 999599.6875 143.089844 592950.875 143.162292 27968.617188 146.044937 232531.03125 148.060364 379412.8125 152.143326 892817.125 153.146835 1218265.875 155.16272 46447.4375 156.101913 390668.90625 157.105362 246524.484375 163.111572 35732.367188 164.115097 77686.585938 170.154358 178217.125 171.157303 258010.125 180.138245 100219.46875 181.142395 154659.578125 190.64357 26525.771484 194.154114 85728.578125 194.189713 30762.160156 195.157227 321481.1875 198.148804 3383391.75 199.152206 4899245.5 199.171768 60346.179688 202.107193 80220.445312 202.266342 24714.013672 211.179947 124883.101562 212.164322 1192064.25 212.183868 1039435.0 213.167419 81336.078125 230.37532 30214.863281 240.160706 229207.65625 240.19516 578449.4375 240.215942 57587.734375 241.162704 214078.984375 241.198837 220961.765625 246.023041 26811.449219 258.114349 99783.203125 258.169495 10328235.0 258.190002 6105344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346761 PEPMASS=272.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO4/c1-10(2)5-4-6-11(3)9-15-12(14(18)19)7-8-13(16)17/h5,11-12,15H,4,6-9H2,1-3H3,(H,16,17)(H,18,19) INCHIAUX=HMSYIZYPBFCCDV-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346761 SCANS=3734 53.215809 11519.881836 55.055222 63879.484375 57.070839 97147.195312 58.472351 13420.626953 66.059952 12640.448242 67.055069 22329.382812 67.686882 12592.897461 68.045883 15920.216797 68.050163 20473.886719 69.067673 38020.234375 69.070663 2079050.375 70.066048 23391.726562 70.073952 93091.796875 81.070457 75647.148438 83.086143 603394.9375 83.091057 30634.890625 84.045021 519909.5625 84.081429 235402.421875 84.0896 52667.667969 85.028976 47902.625 85.048424 57648.96875 85.084702 110958.320312 86.096786 34187.957031 87.808098 15497.223633 92.552116 21277.085938 95.086243 21307.029297 96.044792 43268.480469 97.101624 32833.972656 98.060371 166554.9375 99.06395 56587.140625 101.071083 18096.066406 102.037613 33516.742188 102.055321 484719.625 114.055267 493160.125 115.058594 120705.703125 116.016273 17299.125 116.070953 58631.117188 123.108391 24846.375 123.116989 385341.875 124.120461 43072.265625 125.132523 145684.9375 126.135971 30697.152344 130.033829 27970.292969 130.049896 2211904.5 130.057571 33175.371094 130.086243 200174.828125 130.862564 14798.875 131.033295 39178.761719 131.053329 597941.875 131.090118 107949.679688 136.553696 16028.291016 137.132111 33968.347656 141.127243 59127.800781 141.737061 15634.021484 142.03334 18054.794922 142.049866 952859.5625 142.059082 11980.530273 142.159134 103531.851562 143.042725 16208.458984 143.053345 415773.9375 143.162476 70664.585938 147.076157 51807.160156 147.11264 16305.674805 148.042084 61484.375 148.060318 995690.75 148.078857 27348.824219 149.441162 18303.763672 156.065979 23899.1875 160.060257 79496.742188 170.117538 80427.0625 180.174286 32497.6875 181.17778 38676.535156 198.146942 18632.054688 202.648163 14043.128906 208.169388 35784.636719 208.205002 25364.003906 209.172379 163003.78125 209.208038 98986.945312 212.145264 20556.958984 212.163956 52660.183594 213.167389 27550.332031 216.121384 38085.585938 225.195679 32858.257812 226.156387 30962.644531 226.17897 1253112.375 226.198914 457518.6875 226.216171 59951.496094 226.252579 266400.875 227.182312 53198.910156 240.140823 70769.3125 244.172668 136408.734375 244.20932 158604.984375 254.154022 29144.697266 254.176254 22575.929688 254.209442 45469.8125 254.230072 52715.546875 255.151993 20408.46875 255.176926 392188.40625 255.213287 344668.03125 272.183289 6691699.0 272.242554 320165.0 272.264648 27437.197266 END IONS BEGIN IONS TITLE=CCMSLIB00016346762 PEPMASS=272.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO4/c1-10(2)5-4-6-11(3)9-15-12(14(18)19)7-8-13(16)17/h5,11-12,15H,4,6-9H2,1-3H3,(H,16,17)(H,18,19) INCHIAUX=HMSYIZYPBFCCDV-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346762 SCANS=3735 55.054951 125273.609375 57.070438 141821.234375 67.054741 73080.023438 69.070648 2745589.25 69.074387 59149.917969 70.07383 97926.992188 77.706322 33380.90625 82.198433 28547.835938 83.081444 62645.664062 83.086143 1003549.75 84.044983 829769.0625 84.076973 37941.328125 84.08136 516613.0 84.088997 47904.53125 85.028748 63975.054688 85.084747 194183.078125 85.088768 33552.804688 92.548111 71115.414062 92.554176 95456.117188 97.101303 71656.28125 98.060112 114266.539062 100.470299 35280.46875 102.055283 632553.1875 114.048599 39175.292969 114.05526 537920.8125 115.058159 111526.570312 116.070518 117267.148438 123.116226 121233.382812 124.411461 36111.902344 125.132767 205033.984375 130.049896 2334119.0 130.086151 422499.125 131.033066 56828.589844 131.053635 326947.25 131.089859 242480.03125 142.038895 55050.511719 142.04985 924492.1875 142.1586 119298.539062 143.053436 224026.1875 143.16188 77674.914062 148.060303 1462224.375 160.060135 101352.398438 166.158447 34115.75 170.11705 75903.265625 209.173233 70902.234375 209.209595 191727.140625 212.16452 51809.929688 216.123062 34427.605469 226.106735 33345.242188 226.179779 2051442.375 226.19902 235459.71875 254.173248 70258.664062 254.230286 137449.359375 255.179596 243978.6875 255.214294 765793.3125 272.184113 11808239.0 272.240448 1124961.625 272.265991 54988.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016346763 PEPMASS=271.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O3/c1-10(2)5-4-6-11(3)9-16-12(14(18)19)7-8-13(15)17/h5,11-12,16H,4,6-9H2,1-3H3,(H2,15,17)(H,18,19) INCHIAUX=PIJRXBIAMGLESN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346763 SCANS=3736 51.624001 47665.347656 55.055191 131816.84375 57.070759 295076.53125 57.87122 50155.917969 58.371769 56003.273438 65.316223 58131.957031 67.799454 72393.070312 68.050217 138002.53125 69.070633 4037600.25 69.073578 76728.804688 69.074463 137772.015625 70.065659 79895.421875 81.070557 186206.578125 83.086082 1261969.0 84.044991 3402974.25 84.048973 67881.375 84.050133 112843.554688 84.076271 71373.257812 84.081398 2317848.5 85.029037 438934.09375 86.060516 354520.3125 92.550583 234574.34375 96.044777 259963.5 98.060448 2376544.5 101.07135 236708.6875 102.055267 586619.0625 112.039124 76078.890625 112.075958 110046.226562 114.055183 5318802.0 123.116959 1220747.5 125.132523 479998.625 130.049911 25678520.0 130.086334 1882476.375 140.106628 132369.625 142.049835 13566981.0 142.159012 1326666.625 147.07637 846634.8125 147.833969 59307.285156 152.106522 126329.078125 152.991302 72364.0 156.064804 148704.171875 160.061203 107195.078125 166.122665 93982.828125 166.158722 192303.328125 170.080872 140664.859375 175.015839 68172.40625 180.174576 346531.71875 184.096664 263727.0625 198.112442 130725.53125 208.169373 2301849.0 208.205109 588115.0 212.164017 344333.78125 225.195862 7366406.5 225.233383 80504.5 225.241425 100681.109375 226.180145 741108.75 253.226776 545965.8125 254.174789 6128307.0 254.210968 2197230.75 271.141205 260698.421875 271.201385 34093004.0 271.23645 3365435.0 271.262604 182313.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016346764 PEPMASS=271.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O3/c1-10(2)5-4-6-11(3)9-16-12(14(18)19)7-8-13(15)17/h5,11-12,16H,4,6-9H2,1-3H3,(H2,15,17)(H,18,19) INCHIAUX=PIJRXBIAMGLESN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346764 SCANS=3737 53.173611 32777.113281 55.05534 55745.414062 56.050301 65506.027344 57.0709 215573.71875 60.97974 39168.90625 67.055252 49750.292969 67.808388 57437.53125 69.067802 75580.953125 69.070663 3000246.5 70.065872 156955.265625 72.811989 40557.222656 76.876938 41408.285156 83.086182 959045.4375 83.108658 45717.230469 84.044998 118549.84375 84.081413 14207165.0 85.0653 104168.953125 86.096977 311723.625 90.951714 46057.058594 92.550407 172874.859375 95.049698 65256.15625 96.904137 44500.277344 98.060539 52541.464844 102.09169 143074.328125 112.076088 495828.09375 113.060173 124636.429688 114.055 212655.984375 116.070801 172942.171875 121.298843 43954.597656 123.117409 57779.804688 125.132874 267557.09375 127.884354 46481.023438 128.070786 106554.320312 129.102448 276305.375 130.040131 88865.90625 130.049881 1200131.25 130.086319 14079979.0 140.968781 49753.113281 142.049866 714222.3125 142.086548 87456.382812 142.159058 1825352.75 147.076797 73768.320312 147.11264 338553.0625 156.174164 65927.0625 198.148392 53252.460938 208.172989 89793.539062 208.185608 78947.25 208.205872 3027130.75 210.221436 136214.46875 218.189789 69228.390625 225.196213 386386.9375 225.23172 320417.28125 226.180466 101116.03125 226.186234 44701.851562 226.216202 2174871.0 235.21637 191205.0625 253.199951 80678.257812 253.22702 2290373.75 253.25473 61867.550781 254.169861 179797.921875 254.178131 194177.609375 254.211212 11251501.0 271.175507 194673.609375 271.203766 1798282.375 271.23761 33788940.0 271.298492 210624.1875 271.315247 94107.164062 277.315887 44167.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016346765 PEPMASS=293.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O3/c1-10(2)5-4-6-11(3)9-16-12(14(18)19)7-8-13(15)17/h5,11-12,16H,4,6-9H2,1-3H3,(H2,15,17)(H,18,19) INCHIAUX=PIJRXBIAMGLESN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346765 SCANS=3738 51.467449 1959.987183 59.898708 1698.921509 61.432751 2225.504639 67.054893 12523.347656 68.05867 4831.349121 69.07103 3724.741455 81.070549 15544.610352 82.074257 7765.502441 83.548401 1911.463867 92.551147 3203.326172 95.086067 15873.235352 96.089981 9245.541992 110.071678 18549.925781 111.07547 7241.398926 111.125664 2023.484741 114.096252 2947.163818 114.102783 10825.203125 123.116982 2704.973145 124.037033 40628.894531 124.046097 3958.972168 124.120613 2947.340088 135.106049 2108.009277 136.076126 2206.906738 137.132568 3356.858398 138.016632 5239.950195 138.136383 7332.241211 142.130432 2633.78418 152.031952 22926.507812 156.07663 40448.023438 157.080292 28826.419922 166.057632 3408.031982 190.158707 16544.041016 191.133728 2512.559326 231.183411 4229.016602 232.180618 8225.077148 234.146561 6609.34668 235.199966 8545.998047 248.162323 5023.713379 249.211014 15343.086914 252.156494 4822.449219 260.998779 2741.957031 275.172546 343051.375 276.156708 86774.460938 276.179565 2094.709229 291.205078 4910.407715 293.183075 353636.21875 293.218414 31638.144531 293.292786 3386.799805 298.449677 2558.473633 END IONS BEGIN IONS TITLE=CCMSLIB00016346766 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCC(=O)O INCHI=InChI=1S/C11H21NO2/c1-9(2)5-4-6-10(3)7-12-8-11(13)14/h5,10,12H,4,6-8H2,1-3H3,(H,13,14) INCHIAUX=JZTOXFQKQZEUDG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346766 SCANS=3739 50.040611 78677.914062 55.05513 787769.1875 57.070789 1732841.125 60.045269 289171.46875 64.422333 81977.554688 67.055054 349690.46875 69.070663 31689622.0 69.078117 135744.515625 70.065987 96935.390625 75.340927 67031.3125 76.033638 118563.734375 76.040024 6554109.5 76.866348 68520.5 81.070549 300144.5625 82.989052 85994.96875 83.086151 8627888.0 83.093391 112509.445312 88.039864 2739760.25 90.055542 271301.53125 92.205307 83115.304688 92.552551 300809.84375 95.085953 100001.242188 97.101501 89129.507812 98.096893 1138732.625 102.055519 162953.65625 112.112297 175831.453125 123.116913 1164987.5 125.132553 1819753.75 144.101837 1066831.875 154.145782 143005.578125 154.158936 6564836.5 154.171753 193374.234375 164.240356 85959.695312 166.863098 77818.828125 172.114594 118161.25 191.588516 82501.664062 200.111298 550744.625 200.127457 110920.234375 200.133896 181911.171875 200.164383 40765012.0 200.195633 207388.140625 200.202835 330431.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016346767 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCC(=O)O INCHI=InChI=1S/C11H21NO2/c1-9(2)5-4-6-10(3)7-12-8-11(13)14/h5,10,12H,4,6-8H2,1-3H3,(H,13,14) INCHIAUX=JZTOXFQKQZEUDG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346767 SCANS=3740 55.055099 242119.109375 57.070728 450271.09375 57.073318 52670.417969 60.045151 76945.96875 60.973782 26498.460938 62.366299 25952.544922 67.055069 71726.679688 69.070633 8839563.0 70.065903 36719.765625 76.033508 33126.226562 76.039993 1545815.375 79.29641 23972.701172 81.070557 96430.15625 83.086113 2179935.5 84.081467 37420.007812 88.039848 788771.0625 90.055519 352373.625 92.55349 86158.96875 98.096863 341882.78125 99.711243 33599.445312 102.055237 42118.417969 103.803841 25984.587891 111.117157 115330.820312 112.113007 42720.40625 123.116837 318430.0625 125.132629 492902.8125 144.101593 297855.375 150.401932 32279.962891 154.145844 60547.160156 154.158859 2044573.625 154.171783 54926.3125 157.345169 29819.363281 200.164291 12562406.0 200.236557 76070.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016346768 PEPMASS=299.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O3/c1-11(2)7-6-8-13(5)9-17-10-14(19)18-15(12(3)4)16(20)21/h7,12-13,15,17H,6,8-10H2,1-5H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1 INCHIAUX=YCVABOIGEWOLQB-WUJWULDRSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346768 SCANS=3741 57.070671 657335.4375 57.188339 129962.101562 67.054909 228758.359375 69.070633 2164389.25 70.065849 158206.296875 72.081383 727666.4375 75.875687 167275.8125 81.070518 2458694.75 83.086243 581854.0625 84.081596 282720.40625 85.585533 134097.578125 92.547371 318765.78125 92.553032 527494.375 95.085922 1014950.125 98.096817 2664509.25 102.926369 171104.40625 112.112396 1606684.75 118.08651 2464315.25 120.970016 175320.953125 120.979263 163322.90625 123.116943 12413735.0 129.102295 4941347.0 137.132248 445562.8125 154.132812 374897.21875 154.158905 56363872.0 154.18512 421379.4375 157.096451 774214.8125 175.107483 2704554.25 253.228241 1112149.125 260.553192 185045.609375 299.232483 33848636.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346769 PEPMASS=299.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O3/c1-11(2)7-6-8-13(5)9-17-10-14(19)18-15(12(3)4)16(20)21/h7,12-13,15,17H,6,8-10H2,1-5H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1 INCHIAUX=YCVABOIGEWOLQB-WUJWULDRSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346769 SCANS=3742 53.85717 399609.125 55.055149 450664.875 56.05056 317562.96875 57.07077 2265269.25 61.890442 363302.09375 67.054787 910467.0625 69.017509 335509.46875 69.070633 11697070.0 70.065872 833785.4375 72.081528 4614926.5 74.80661 427672.84375 79.054718 497077.1875 81.070488 11366664.0 83.086067 3022672.5 84.081329 1937433.375 86.097359 378974.125 92.549271 1486896.375 92.555382 844326.125 95.086037 4457744.0 98.096848 13222680.0 111.105583 423585.09375 112.086868 456987.09375 112.105087 750119.875 112.112297 6899918.0 112.741341 404957.28125 114.102783 559209.25 118.086449 15424909.0 123.116913 68310440.0 123.595322 376425.875 125.132423 1022029.0625 129.102249 29575836.0 137.132339 1467448.875 141.102371 530212.3125 154.125458 942057.625 154.132935 2441081.75 154.138062 2094744.625 154.158859 341017408.0 154.179733 1852964.75 154.184952 2439426.25 154.192444 782508.125 157.096909 4606168.0 158.092377 434746.0 175.107498 19258962.0 196.205215 515064.6875 200.163605 529022.625 240.19606 1435110.5 253.226898 8324839.0 299.162018 1505750.0 299.176117 1234388.125 299.232452 241742592.0 299.302521 1758271.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346770 PEPMASS=321.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O3/c1-11(2)7-6-8-13(5)9-17-10-14(19)18-15(12(3)4)16(20)21/h7,12-13,15,17H,6,8-10H2,1-5H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1 INCHIAUX=YCVABOIGEWOLQB-WUJWULDRSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346770 SCANS=3743 50.075459 1552.957031 51.378441 1782.701782 64.049812 2025.68457 71.921867 2297.456787 77.73674 1928.405151 80.302788 2151.287598 81.070808 2578.465088 88.039749 4234.193359 92.551987 3363.585938 121.083817 2389.303467 123.116814 7180.812012 124.119926 4749.567871 140.05748 4375.225098 140.068161 80139.125 154.158997 2913.1521 156.496994 2264.736816 166.085861 3236.270264 176.140961 4534.674805 222.146271 185273.546875 239.707108 2802.428955 275.25531 13050.53125 289.198364 22950.582031 303.214417 17315.697266 321.2146 610644.8125 321.256897 6621.84668 END IONS BEGIN IONS TITLE=CCMSLIB00016346771 PEPMASS=280.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H25N3O2/c1-11(2)5-4-6-12(3)8-17-14(15(19)20)7-13-9-16-10-18-13/h5,9-10,12,14,17H,4,6-8H2,1-3H3,(H,16,18)(H,19,20) INCHIAUX=ZJRLQULVCJZCNF-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346771 SCANS=3744 55.053188 433313.84375 55.055481 772237.5625 57.07066 961574.5 58.5481 1128841.375 60.905609 321681.625 69.06765 328346.8125 69.070633 12969589.0 70.049263 830692.0625 81.045357 453964.5625 81.07045 2514582.25 82.053879 2228999.25 83.060989 43828664.0 83.06501 559289.0625 83.08609 3698439.25 84.0812 642288.125 92.549713 1099376.0 92.554993 414494.96875 93.04525 2028817.625 95.051979 436850.46875 95.060867 24844390.0 95.085709 677293.5 98.097008 2239064.25 108.873108 364927.65625 109.063553 523300.875 110.071571 80076392.0 111.055542 875762.375 112.079399 736497.3125 112.087219 16382496.0 112.112259 856324.4375 122.071251 671807.6875 123.116982 12949015.0 123.125893 766373.25 124.087029 16352090.0 125.132759 520460.03125 138.06604 726047.6875 139.050003 1290459.875 140.143204 1066835.25 142.086304 371861.84375 142.159485 1814073.625 152.11821 343819.0 152.143463 4670977.5 154.15892 12623258.0 156.07666 35169044.0 161.1073 429033.96875 164.118423 1050583.5 165.138336 616330.1875 178.133774 3560187.25 192.149109 690765.75 198.149017 1340788.625 205.169495 2322036.0 217.169846 3756641.5 234.147385 2763411.0 234.15712 2395811.25 234.196259 490156480.0 234.234055 3035282.0 234.245193 3551208.25 234.272964 858961.5625 234.301651 481192.5 236.211853 43870108.0 244.180069 458094.0 262.190704 2282111.5 280.082825 518649.96875 280.119019 875169.9375 280.13739 2629238.75 280.150116 1416718.625 280.201599 396939808.0 280.252228 3064566.75 280.265289 3208422.0 280.282745 874202.9375 280.300293 593912.9375 290.892365 377450.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016346772 PEPMASS=242.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@H]1CCSC1=O INCHI=InChI=1S/C13H23NOS/c1-10(2)5-4-6-11(3)9-14-12-7-8-16-13(12)15/h5,11-12,14H,4,6-9H2,1-3H3/t11?,12-/m0/s1 INCHIAUX=DNUYGOFCMKQZFT-KIYNQFGBSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346772 SCANS=3745 50.178741 114468.640625 50.657829 103105.328125 52.267471 102575.210938 53.526039 113051.117188 55.055119 2107436.0 57.068031 163372.140625 57.070751 2732243.75 58.065769 113788.421875 60.55183 561913.875 67.055023 611718.0625 69.06282 442296.21875 69.064636 214777.78125 69.070679 59133956.0 69.078377 362434.46875 70.066353 467199.96875 72.081543 26075356.0 73.708267 126336.65625 81.070557 569230.9375 83.086166 15850508.0 83.762642 133304.734375 84.081352 756160.0625 86.091713 152131.40625 86.097008 4763263.0 90.037857 410885.25 92.548599 367469.8125 92.554573 320728.71875 95.086113 176640.75 100.528419 175162.171875 102.091721 774422.8125 106.684013 137865.890625 111.117157 335688.59375 114.012367 133648.65625 114.127838 227450.515625 118.032272 384040.53125 118.086487 29848772.0 123.117027 1853246.75 125.132629 4672590.0 126.127724 165572.015625 130.086487 2001206.5 132.101974 3159116.0 140.143326 2422242.5 141.150833 192106.625 142.159668 250101.3125 154.158157 135790.921875 181.564972 168056.765625 186.148727 1074166.5 196.157944 249539.546875 196.168823 817536.75 196.175919 674034.25 196.205963 104999312.0 214.161865 1800114.5 214.217194 235605.109375 242.158615 3565745.0 242.211258 239283200.0 242.252182 1491354.125 242.26268 1761869.5 242.2771 532858.6875 242.292099 310050.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346773 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H29NO2/c1-6-13(5)14(15(17)18)16-10-12(4)9-7-8-11(2)3/h8,12-14,16H,6-7,9-10H2,1-5H3,(H,17,18)/t12?,13-,14-/m0/s1 INCHIAUX=SEBZFJWXGNQYNA-TTZKSVMKSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346773 SCANS=3746 51.552769 36957.394531 55.05505 185468.296875 57.07077 291823.40625 67.05497 80041.992188 67.850769 47416.914062 69.070633 5113608.5 69.074028 83393.640625 70.06588 63613.871094 71.049713 70304.96875 81.070473 294217.21875 83.081306 67228.484375 83.086143 1470177.625 85.249336 42439.5 86.096992 4055626.0 86.101593 45359.914062 86.102547 60505.113281 92.552742 318887.03125 93.692657 56936.226562 95.085777 133003.875 98.096771 73989.734375 98.346764 41909.261719 100.11219 158077.921875 114.055023 196921.921875 116.070374 105104.4375 120.064758 42996.382812 123.116768 1053227.5 125.132553 385665.71875 128.070663 80203.140625 132.101852 2917942.75 132.110138 47236.035156 141.127243 304440.40625 142.158768 82503.96875 144.101761 163585.25 152.142944 92031.046875 154.15863 225880.53125 168.173965 61121.445312 169.431732 53770.140625 181.21257 51548.699219 188.866501 52497.566406 197.164673 140283.375 200.162811 73817.148438 210.186752 324528.9375 210.1978 31074.306641 210.221359 13029534.0 211.180191 177053.171875 228.176971 56380.460938 238.179871 785169.9375 256.170135 196468.703125 256.193634 636763.625 256.226654 24729102.0 256.28244 182361.25 257.181274 54553.222656 266.388855 57855.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016346774 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H29NO2/c1-6-13(5)14(15(17)18)16-10-12(4)9-7-8-11(2)3/h8,12-14,16H,6-7,9-10H2,1-5H3,(H,17,18)/t12?,13-,14-/m0/s1 INCHIAUX=SEBZFJWXGNQYNA-TTZKSVMKSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346774 SCANS=3747 52.247791 13304.516602 52.545479 13577.794922 52.85886 16802.296875 53.06007 14975.761719 55.055321 15856.821289 55.737141 13301.275391 56.426281 15800.78418 57.070862 88216.945312 57.073151 16152.745117 64.046669 42435.488281 67.054893 80559.148438 69.067093 33821.488281 69.070663 436333.03125 70.062477 14193.097656 70.06591 381529.40625 70.069527 33523.4375 71.046791 19773.134766 71.049873 960509.5 71.086113 42796.375 73.424103 16392.617188 80.495819 16595.001953 81.034119 35366.734375 81.070518 672308.0 81.075333 27714.353516 83.086243 97961.265625 84.081322 36300.148438 85.065453 48571.636719 86.096962 93206.609375 92.549896 36077.726562 92.555069 18181.9375 95.086121 159051.4375 97.101753 90336.757812 100.076187 61558.570312 103.386124 19230.074219 104.053719 23041.849609 114.055237 561599.0625 114.063103 41174.910156 116.070869 1173243.5 123.116966 3647970.5 128.070648 533694.3125 132.065659 71676.054688 132.102142 77646.523438 141.104996 43712.753906 141.127304 7098989.5 154.123062 21426.958984 168.101974 119653.390625 182.118195 21386.109375 184.13298 130033.632812 184.527191 20645.908203 192.174759 49153.734375 198.148331 42517.800781 200.127609 53270.164062 210.185104 5189875.0 210.220886 327002.375 231.009308 19790.533203 238.179871 1874725.875 256.134644 132668.671875 256.190491 17912688.0 256.224426 557738.9375 256.24765 86021.28125 256.262756 36832.269531 256.297943 54179.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016346775 PEPMASS=271.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C15H30N2O2/c1-12(2)7-6-8-13(3)11-17-14(15(18)19)9-4-5-10-16/h7,13-14,17H,4-6,8-11,16H2,1-3H3,(H,18,19) INCHIAUX=ZCVMNOVVSNGEQQ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346775 SCANS=3748 56.05048 58954.476562 57.070671 223954.921875 61.33334 50544.140625 67.808296 83712.46875 69.067657 67421.023438 69.070663 2871389.0 69.07444 107235.570312 83.086166 882973.9375 84.071007 116350.445312 84.08139 16041071.0 85.0653 148880.703125 86.097107 296431.84375 92.549957 127484.664062 100.727043 64369.3125 102.091942 186359.984375 106.7127 61500.714844 111.194389 56675.4375 112.076408 334005.5625 119.591827 61936.804688 120.61908 55933.152344 125.132607 331768.15625 129.102417 260862.875 130.050018 173104.015625 130.086304 20599382.0 135.723846 66424.148438 142.049744 127700.28125 142.086349 74166.070312 142.147995 115405.03125 142.159073 2593738.5 147.112671 362830.53125 165.602905 67443.882812 208.186005 94214.101562 208.205841 2106325.75 210.220947 120517.8125 225.196686 81958.875 225.233246 181094.640625 226.216324 5308244.5 235.216827 177525.71875 253.227112 1381315.875 254.211151 6483125.5 271.175751 368331.90625 271.189697 251417.25 271.214661 886266.75 271.23764 52166952.0 271.297821 264624.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346776 PEPMASS=293.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C15H30N2O2/c1-12(2)7-6-8-13(3)11-17-14(15(18)19)9-4-5-10-16/h7,13-14,17H,4-6,8-11,16H2,1-3H3,(H,18,19) INCHIAUX=ZCVMNOVVSNGEQQ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346776 SCANS=3749 54.419861 4763.743164 55.8274 4315.063965 56.803089 3665.806396 61.279739 4149.816406 65.234833 3962.868164 67.054947 9271.924805 69.070427 5744.616211 73.304131 10559.407227 76.757469 4604.380859 78.529793 4310.666992 81.07032 16954.875 82.073936 7969.528809 92.553017 16814.632812 95.085823 13425.612305 96.089699 6919.061523 110.071541 12331.847656 111.075142 7944.855469 123.117027 4994.438477 124.119949 10319.342773 134.057556 8974.051758 138.051422 6261.166992 138.135315 5342.275391 140.624619 4984.858398 141.127579 9502.78125 142.130814 10573.572266 152.068161 207541.421875 152.080582 10850.554688 156.076401 34351.28125 157.079987 18386.589844 158.110321 5318.288086 243.177917 13269.111328 247.212952 25882.558594 261.190216 34873.164062 275.179993 5409.08252 275.209229 38887.964844 276.19281 47807.171875 293.219635 3618012.0 293.289429 26164.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016346777 PEPMASS=271.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C15H30N2O2/c1-12(2)7-6-8-13(3)11-17-10-5-4-9-14(16)15(18)19/h7,13-14,17H,4-6,8-11,16H2,1-3H3,(H,18,19) INCHIAUX=IHVHXPLZZNDLAX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346777 SCANS=3750 56.05048 58954.476562 57.070671 223954.921875 61.33334 50544.140625 67.808296 83712.46875 69.067657 67421.023438 69.070663 2871389.0 69.07444 107235.570312 83.086166 882973.9375 84.071007 116350.445312 84.08139 16041071.0 85.0653 148880.703125 86.097107 296431.84375 92.549957 127484.664062 100.727043 64369.3125 102.091942 186359.984375 106.7127 61500.714844 111.194389 56675.4375 112.076408 334005.5625 119.591827 61936.804688 120.61908 55933.152344 125.132607 331768.15625 129.102417 260862.875 130.050018 173104.015625 130.086304 20599382.0 135.723846 66424.148438 142.049744 127700.28125 142.086349 74166.070312 142.147995 115405.03125 142.159073 2593738.5 147.112671 362830.53125 165.602905 67443.882812 208.186005 94214.101562 208.205841 2106325.75 210.220947 120517.8125 225.196686 81958.875 225.233246 181094.640625 226.216324 5308244.5 235.216827 177525.71875 253.227112 1381315.875 254.211151 6483125.5 271.175751 368331.90625 271.189697 251417.25 271.214661 886266.75 271.23764 52166952.0 271.297821 264624.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346778 PEPMASS=293.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C15H30N2O2/c1-12(2)7-6-8-13(3)11-17-10-5-4-9-14(16)15(18)19/h7,13-14,17H,4-6,8-11,16H2,1-3H3,(H,18,19) INCHIAUX=IHVHXPLZZNDLAX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346778 SCANS=3751 54.419861 4763.743164 55.8274 4315.063965 56.803089 3665.806396 61.279739 4149.816406 65.234833 3962.868164 67.054947 9271.924805 69.070427 5744.616211 73.304131 10559.407227 76.757469 4604.380859 78.529793 4310.666992 81.07032 16954.875 82.073936 7969.528809 92.553017 16814.632812 95.085823 13425.612305 96.089699 6919.061523 110.071541 12331.847656 111.075142 7944.855469 123.117027 4994.438477 124.119949 10319.342773 134.057556 8974.051758 138.051422 6261.166992 138.135315 5342.275391 140.624619 4984.858398 141.127579 9502.78125 142.130814 10573.572266 152.068161 207541.421875 152.080582 10850.554688 156.076401 34351.28125 157.079987 18386.589844 158.110321 5318.288086 243.177917 13269.111328 247.212952 25882.558594 261.190216 34873.164062 275.179993 5409.08252 275.209229 38887.964844 276.19281 47807.171875 293.219635 3618012.0 293.289429 26164.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016346779 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-11(2)6-5-7-12(3)10-15-13(14(16)17)8-9-18-4/h6,12-13,15H,5,7-10H2,1-4H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=ZIVFFVUBHKYLIG-ABLWVSNPSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346779 SCANS=3752 53.003132 5335.812012 53.039459 6883.911133 53.53994 7081.352051 55.018631 3794.285156 55.05254 6512.538574 55.055141 88891.3125 55.05777 5540.983887 56.05035 66572.6875 56.052891 6300.140625 57.067989 7605.71875 57.070751 132623.90625 67.054993 36390.3125 68.544548 18484.363281 68.794113 3799.22583 69.053772 6213.022949 69.062767 22563.582031 69.064568 9198.362305 69.070648 2942540.25 69.078468 18673.3125 69.080643 6980.388672 69.085518 5164.749023 70.065964 13372.261719 71.086311 5694.731445 73.011368 66178.03125 75.027138 5986.429199 81.07048 59289.398438 83.086143 822319.875 87.02684 10186.790039 88.017159 2630.063232 88.022133 106506.515625 88.039902 7405.791504 90.026489 8014.689453 90.028839 5973.191895 90.037727 1445533.625 90.049309 8979.863281 93.070671 4668.259766 95.085968 11775.134766 97.101463 6984.654297 98.096817 10631.861328 99.02697 3680.632568 100.02195 344407.5 100.028687 9082.354492 101.005592 4395.444824 101.042587 7848.936035 102.037552 90080.828125 102.055443 26623.832031 104.053177 149719.34375 107.085793 4674.963379 113.042099 6629.009766 114.03714 4220.942383 114.055237 16298.616211 115.0578 4918.759277 116.053162 10087.024414 116.070961 30724.183594 117.036926 5858.340332 118.014519 4995.654297 118.032303 593969.1875 123.109749 3164.165771 123.116913 209871.109375 124.112328 10042.652344 125.124924 3473.771729 125.132568 163648.65625 127.057854 8981.490234 130.032257 14275.664062 132.047745 654420.875 133.031738 47888.871094 134.063477 13021.366211 140.143509 6371.89502 141.07341 9002.00293 141.151138 9021.552734 142.159149 63910.320312 144.047775 24478.691406 144.084183 9217.457031 144.102066 8701.333984 148.042526 552811.25 150.058243 1190456.375 150.127579 14559.898438 158.099716 162078.28125 158.112915 5342.017578 162.058044 55054.445312 167.088257 4598.519043 168.083588 7618.78418 171.120331 8824.982422 172.11496 12450.535156 173.135666 16706.767578 180.174408 84645.796875 195.119476 4298.996582 197.136093 31267.212891 207.120102 7599.984863 212.656311 5353.317871 214.119385 18038.019531 214.16217 2845478.5 218.120514 49917.617188 224.14621 161286.703125 224.168106 7870.952148 240.195679 16274.421875 242.134995 7260.864258 242.15683 63549.480469 256.172882 57241.460938 257.157196 13920.114258 259.221893 4646.699707 271.999573 10556.202148 274.085724 8795.101562 274.103516 18535.144531 274.121063 64752.746094 274.13324 38135.246094 274.183167 8480447.0 274.232422 58126.558594 274.245697 72038.359375 274.260895 14579.862305 274.279083 9141.879883 274.300385 8805.425781 276.394226 11677.483398 END IONS BEGIN IONS TITLE=CCMSLIB00016346780 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-11(2)6-5-7-12(3)10-15-13(14(16)17)8-9-18-4/h6,12-13,15H,5,7-10H2,1-4H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=ZIVFFVUBHKYLIG-ABLWVSNPSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346780 SCANS=3753 55.055199 3296672.25 56.050251 2398709.0 57.07077 4399490.0 67.055061 1084286.125 68.544922 559812.75 69.070641 106281384.0 70.066162 583921.5 73.011482 2405172.0 76.494598 426828.0625 81.070503 2026588.75 83.086121 29111032.0 85.703712 489553.9375 88.022163 4122425.5 90.031952 1252627.375 90.033562 997796.0625 90.03772 50581868.0 92.549263 2137820.5 100.02198 11097653.0 100.038177 555973.875 102.037491 3389296.0 102.055382 710315.8125 104.0532 5622421.0 114.055092 642116.25 116.070534 956554.3125 117.036827 639942.875 118.032303 20181570.0 123.116966 6500648.0 124.98838 462415.75 125.132523 4979588.0 126.309319 544189.375 130.031921 570339.0625 132.047729 22009854.0 133.031662 1356786.125 141.073471 777867.5 141.150894 623899.75 142.159271 2175361.5 148.030579 703639.9375 148.042587 20353660.0 150.058228 45079492.0 158.099518 5954377.0 162.057755 2581005.75 172.20517 518953.75 173.134659 736214.5 178.352051 546525.8125 180.174667 2994584.25 197.135284 1280339.0 214.162109 120435784.0 218.121094 2104075.0 224.146744 5860115.5 233.815674 658588.0 240.196228 901594.6875 242.157227 2408362.0 256.172882 2428886.75 274.121429 2637881.0 274.133698 1946502.0 274.183136 360201632.0 274.232513 2033094.125 274.244904 2730935.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346781 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-11(2)6-5-7-12(3)10-15-13(14(16)17)8-9-18-4/h6,12-13,15H,5,7-10H2,1-4H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=ZIVFFVUBHKYLIG-ABLWVSNPSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346781 SCANS=3754 51.289871 59178.558594 55.055149 799179.5 56.048359 60770.640625 56.05035 1785780.375 57.034489 69554.601562 57.067982 87518.03125 57.07074 1422139.5 58.2458 47622.804688 61.00864 45841.804688 61.011398 1370876.0 64.184532 67063.101562 65.038437 51326.0 65.32444 55583.050781 67.055008 429335.5 68.544594 296078.65625 69.062721 232166.640625 69.070641 30164092.0 69.078339 200947.296875 69.080704 105295.054688 69.085358 73766.578125 70.066078 281469.375 71.086311 200503.421875 73.011414 84366.460938 74.024567 116880.101562 74.060532 96004.414062 75.026947 260922.625 81.070511 467331.125 83.086128 8519265.0 85.011177 79166.953125 85.02887 596305.6875 85.101913 189672.59375 87.02256 47654.429688 87.026772 2419746.25 88.034492 94049.4375 88.039833 1773154.25 89.042351 302839.96875 92.553741 139566.359375 95.085777 134103.25 97.101341 71490.507812 98.096581 349217.1875 102.055367 1536032.75 104.038673 97263.445312 104.0532 15339254.0 104.302727 78095.367188 105.001083 362999.84375 105.037201 661835.625 114.05529 259172.15625 115.021713 111200.242188 118.068626 497263.6875 123.116867 1488200.25 124.112106 321220.34375 125.125267 44478.800781 125.132523 2209603.0 126.128143 159774.8125 131.039917 97304.054688 132.987183 103176.195312 132.999008 125243.015625 133.010788 533938.625 133.014984 371401.5625 133.031754 66432128.0 133.048401 407562.625 133.052628 452923.3125 133.05867 171466.234375 133.070694 106984.726562 138.127762 98514.65625 141.151154 192198.46875 142.086044 74128.539062 142.159012 1345867.25 150.034012 87673.4375 150.058228 22571678.0 152.142838 91897.546875 154.158401 400500.1875 162.058121 318074.6875 170.117828 139527.015625 172.115204 541407.5 175.539795 67279.851562 180.174454 9750872.0 198.148575 123063.40625 200.164291 1404376.5 218.120163 436104.5625 226.15683 120074.742188 226.17981 3958796.75 226.202728 91692.109375 228.177811 32516606.0 228.224167 175395.46875 248.495728 70954.851562 270.755005 73953.554688 274.050537 129567.828125 274.085846 182571.515625 274.103546 222542.828125 274.120728 919672.5625 274.133087 475752.25 274.183105 123055952.0 274.232208 924242.1875 274.244446 836866.875 274.263672 354414.53125 274.299622 196355.421875 274.331757 87974.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016346782 PEPMASS=257.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCCN)C(=O)O INCHI=InChI=1S/C14H28N2O2/c1-11(2)6-4-7-12(3)10-16-13(14(17)18)8-5-9-15/h6,12-13,16H,4-5,7-10,15H2,1-3H3,(H,17,18) INCHIAUX=GYWQOPOHYFUZRT-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346782 SCANS=3755 52.034538 79972.4375 52.751339 68026.734375 52.782001 79293.828125 52.789211 77716.421875 56.453522 100717.757812 57.070648 98923.726562 62.656811 101013.367188 63.410172 78472.820312 66.842438 80603.203125 69.070648 1507053.875 69.607964 81629.351562 70.065887 5197395.0 70.068993 67005.632812 71.47908 79364.648438 79.514427 83849.679688 81.47979 98186.898438 83.086227 323232.90625 84.081497 146346.0 92.553551 389409.96875 105.107857 83401.054688 115.086723 639736.75 116.070839 12632263.0 125.13269 286887.46875 128.070297 124861.765625 130.085876 135845.671875 136.083817 110458.015625 142.147888 206777.53125 142.158905 3607834.25 194.190048 1473178.625 211.220932 82571.289062 211.721497 94190.257812 212.202026 116543.570312 239.211548 4362374.0 240.195511 8113785.0 257.180023 119782.804688 257.221985 15674153.0 257.27832 137250.21875 264.144104 90668.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016346783 PEPMASS=279.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCCN)C(=O)O INCHI=InChI=1S/C14H28N2O2/c1-11(2)6-4-7-12(3)10-16-13(14(17)18)8-5-9-15/h6,12-13,16H,4-5,7-10,15H2,1-3H3,(H,17,18) INCHIAUX=GYWQOPOHYFUZRT-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346783 SCANS=3756 54.57412 1848.654419 60.688202 1907.975342 69.070717 2448.175293 69.800369 3103.354248 77.256203 2072.960449 80.366768 2275.865723 83.06073 5395.471191 88.203262 2611.602783 92.549477 3646.093994 95.06089 4482.172852 110.071289 5651.467773 123.116699 2665.989746 133.10141 2493.979248 135.052887 3725.230469 136.060257 2995.811035 138.017105 10757.443359 138.05249 512953.53125 149.023438 3868.043701 156.076736 5134.30957 164.009979 2437.368164 194.190277 3353.55957 216.172424 8304.128906 220.130295 25939.185547 233.181564 4144.833984 233.202103 3832.875488 234.198364 46572.964844 235.199707 5889.705566 236.212296 6582.367188 261.193512 127401.390625 261.215973 1965.321045 262.17749 287409.09375 279.099976 3999.729736 279.139404 8516.317383 279.171692 39757.308594 279.177856 34179.441406 279.20401 1423675.375 279.266998 8339.986328 280.201569 43204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016346784 PEPMASS=257.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCC(N)C(=O)O INCHI=InChI=1S/C14H28N2O2/c1-11(2)6-4-7-12(3)10-16-9-5-8-13(15)14(17)18/h6,12-13,16H,4-5,7-10,15H2,1-3H3,(H,17,18) INCHIAUX=UEVQNCMXJUZHLD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346784 SCANS=3757 52.034538 79972.4375 52.751339 68026.734375 52.782001 79293.828125 52.789211 77716.421875 56.453522 100717.757812 57.070648 98923.726562 62.656811 101013.367188 63.410172 78472.820312 66.842438 80603.203125 69.070648 1507053.875 69.607964 81629.351562 70.065887 5197395.0 70.068993 67005.632812 71.47908 79364.648438 79.514427 83849.679688 81.47979 98186.898438 83.086227 323232.90625 84.081497 146346.0 92.553551 389409.96875 105.107857 83401.054688 115.086723 639736.75 116.070839 12632263.0 125.13269 286887.46875 128.070297 124861.765625 130.085876 135845.671875 136.083817 110458.015625 142.147888 206777.53125 142.158905 3607834.25 194.190048 1473178.625 211.220932 82571.289062 211.721497 94190.257812 212.202026 116543.570312 239.211548 4362374.0 240.195511 8113785.0 257.180023 119782.804688 257.221985 15674153.0 257.27832 137250.21875 264.144104 90668.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016346785 PEPMASS=279.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCC(N)C(=O)O INCHI=InChI=1S/C14H28N2O2/c1-11(2)6-4-7-12(3)10-16-9-5-8-13(15)14(17)18/h6,12-13,16H,4-5,7-10,15H2,1-3H3,(H,17,18) INCHIAUX=UEVQNCMXJUZHLD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346785 SCANS=3758 54.57412 1848.654419 60.688202 1907.975342 69.070717 2448.175293 69.800369 3103.354248 77.256203 2072.960449 80.366768 2275.865723 83.06073 5395.471191 88.203262 2611.602783 92.549477 3646.093994 95.06089 4482.172852 110.071289 5651.467773 123.116699 2665.989746 133.10141 2493.979248 135.052887 3725.230469 136.060257 2995.811035 138.017105 10757.443359 138.05249 512953.53125 149.023438 3868.043701 156.076736 5134.30957 164.009979 2437.368164 194.190277 3353.55957 216.172424 8304.128906 220.130295 25939.185547 233.181564 4144.833984 233.202103 3832.875488 234.198364 46572.964844 235.199707 5889.705566 236.212296 6582.367188 261.193512 127401.390625 261.215973 1965.321045 262.17749 287409.09375 279.099976 3999.729736 279.139404 8516.317383 279.171692 39757.308594 279.177856 34179.441406 279.20401 1423675.375 279.266998 8339.986328 280.201569 43204.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016346786 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H27NO2/c1-14(2)8-7-9-15(3)13-19-17(18(20)21)12-16-10-5-4-6-11-16/h4-6,8,10-11,15,17,19H,7,9,12-13H2,1-3H3,(H,20,21) INCHIAUX=SKKXLIZXVRHSML-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346786 SCANS=3759 51.749149 132142.71875 53.404789 128451.773438 55.055168 1328469.875 57.070721 1778920.75 67.055092 549912.0 69.070663 38052160.0 69.078407 204501.90625 69.085243 171229.734375 69.108528 144983.375 70.065727 173523.1875 71.04985 207452.859375 72.551651 288002.875 77.03933 232679.765625 81.070534 937274.3125 83.086166 10376884.0 88.039902 134091.078125 91.054939 301526.03125 92.547943 316596.3125 92.55423 429739.6875 93.363403 145040.40625 95.085907 211126.28125 101.293694 135708.375 103.054581 1359704.75 104.411079 139670.453125 105.070267 925266.9375 107.049583 1046467.625 120.063393 423902.625 120.080978 61861664.0 123.116951 2851745.25 125.132584 2307174.75 131.049179 4110433.5 132.08078 3370102.5 133.032394 166108.90625 134.096436 3378740.0 141.127167 1155172.5 141.15152 312804.875 142.159164 475845.5 149.059692 2914073.5 152.143234 196345.71875 154.749771 147321.421875 162.126938 165994.1875 166.086182 33753948.0 178.086273 942814.8125 188.143051 2644436.25 196.1707 340506.84375 198.148422 533976.625 202.158768 306752.15625 226.180573 218290.53125 230.158615 324689.5 233.402664 159004.125 234.148743 966432.0 244.205765 53329436.0 244.257034 279657.625 272.168488 370669.25 290.143188 827388.875 290.156555 532085.5 290.21109 144958544.0 290.263153 797607.0625 290.278595 1090238.75 292.624908 186649.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016346787 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H27NO2/c1-14(2)8-7-9-15(3)13-19-17(18(20)21)12-16-10-5-4-6-11-16/h4-6,8,10-11,15,17,19H,7,9,12-13H2,1-3H3,(H,20,21) INCHIAUX=SKKXLIZXVRHSML-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346787 SCANS=3760 53.997929 8512.709961 54.58123 11654.667969 55.055168 83996.585938 55.609131 7720.621582 57.07077 119469.320312 62.907539 8941.477539 63.650791 8177.414062 67.055199 29004.197266 69.070663 2423246.25 70.06575 17588.380859 72.551643 17523.648438 77.039299 15999.792969 79.33728 9285.807617 81.070396 34528.449219 82.038986 9715.522461 83.086166 675608.625 85.808609 11185.585938 90.500954 9583.576172 91.054787 17399.847656 92.550346 32123.773438 103.054367 88651.117188 105.070381 69784.21875 107.049423 45697.296875 120.063179 17241.951172 120.080971 3656354.75 120.104103 15768.086914 123.116989 157714.0625 125.132668 158378.46875 131.049133 242819.53125 132.080811 209962.046875 134.096252 167842.125 141.127533 34870.199219 142.085907 13905.40625 142.159134 44947.195312 149.059723 193660.0625 150.091156 15939.597656 152.143417 14460.603516 154.159363 19093.447266 160.568512 10545.977539 166.086197 2191596.75 178.086395 87806.460938 188.143097 135197.921875 198.148972 30532.224609 226.178925 13739.52832 230.157562 15778.399414 234.148148 66099.945312 244.205734 3159384.5 258.153412 17159.355469 272.701141 10694.651367 290.143402 65624.773438 290.156525 40478.480469 290.21109 10284193.0 290.262207 55106.078125 290.279175 91391.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016346788 PEPMASS=240.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN1CCCC1C(=O)O INCHI=InChI=1S/C14H25NO2/c1-11(2)6-4-7-12(3)10-15-9-5-8-13(15)14(16)17/h6,12-13H,4-5,7-10H2,1-3H3,(H,16,17) INCHIAUX=DUJCGAJTDICQFI-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346788 SCANS=3761 50.893902 109684.585938 55.055161 474799.53125 56.537689 111250.71875 57.07056 530806.8125 57.713711 119906.945312 58.129292 118481.09375 58.919289 128361.414062 59.62291 133869.765625 60.04792 310678.75 66.873581 121242.117188 67.054893 159707.015625 69.070633 12326913.0 69.073982 185589.40625 70.062073 270876.21875 70.065872 5873985.0 81.070488 150388.15625 83.086159 3647723.75 84.081284 299560.09375 92.552017 517653.96875 95.337227 132199.515625 114.055183 469546.0625 116.070847 18577190.0 116.077568 196874.03125 123.11718 352984.5625 125.132553 920380.4375 128.070496 1781202.5 139.136948 136114.625 177.264053 168289.140625 184.133072 1080269.25 194.190216 18633392.0 240.144775 987949.3125 240.195511 146185680.0 240.246979 936565.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346789 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN1CCCC1C(=O)O INCHI=InChI=1S/C14H25NO2/c1-11(2)6-4-7-12(3)10-15-9-5-8-13(15)14(16)17/h6,12-13H,4-5,7-10H2,1-3H3,(H,16,17) INCHIAUX=DUJCGAJTDICQFI-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346789 SCANS=3762 55.055279 1500824.125 57.070591 1834642.75 60.048061 858662.5 62.586689 489016.375 65.65802 478318.46875 67.055023 485378.28125 69.070648 41865036.0 69.07399 838773.0625 70.062073 901232.625 70.065887 19204108.0 70.668213 439962.125 72.911667 451832.5625 77.155731 466238.15625 83.081367 796471.8125 83.086128 11671829.0 84.081329 710769.0 92.54908 2315197.75 92.555367 1075920.375 95.963287 527335.4375 96.054718 392320.34375 100.076538 699778.4375 114.055054 2122931.5 116.070847 57575960.0 116.077438 572088.0625 125.13266 2267550.75 128.070633 5361006.5 165.647263 431154.65625 167.373337 451887.6875 171.864655 430836.875 184.133606 2930957.0 194.190262 61324828.0 240.144791 2414863.25 240.195526 385752000.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346790 PEPMASS=230.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CO)C(=O)O INCHI=InChI=1S/C12H23NO3/c1-9(2)5-4-6-10(3)7-13-11(8-14)12(15)16/h5,10-11,13-14H,4,6-8H2,1-3H3,(H,15,16) INCHIAUX=RIDVTZFZNVTJNB-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346790 SCANS=3763 51.308868 21899.798828 55.05508 121484.742188 57.070782 281401.4375 60.04525 750392.8125 60.04829 42203.132812 62.994301 25001.248047 67.055107 65125.722656 69.070641 5717987.0 70.065903 22852.71875 71.050003 37421.59375 72.045273 26867.980469 74.060692 150969.90625 81.034119 123964.929688 81.07048 73513.203125 83.086151 1449023.875 85.438248 22109.96875 88.039848 467892.75 90.055267 35218.152344 92.549637 68228.007812 102.055367 94971.125 106.050209 3036353.75 111.117073 53926.726562 118.049927 272616.1875 120.065712 309432.84375 123.11702 264764.6875 125.1325 324664.28125 128.106689 131563.046875 140.143341 28970.753906 141.12706 131143.515625 156.101639 116709.984375 166.157715 28314.003906 174.112305 83433.65625 184.169479 1780108.125 184.205688 97728.625 200.164642 40884.695312 212.164368 403120.90625 230.174835 12349436.0 230.212189 194109.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016346791 PEPMASS=230.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CO)C(=O)O INCHI=InChI=1S/C12H23NO3/c1-9(2)5-4-6-10(3)7-13-11(8-14)12(15)16/h5,10-11,13-14H,4,6-8H2,1-3H3,(H,15,16) INCHIAUX=RIDVTZFZNVTJNB-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346791 SCANS=3764 51.26302 1707.937134 53.958672 1690.897583 55.055191 8076.672363 56.050369 4187.579102 56.198151 1717.143311 57.07069 13130.387695 60.045238 26666.814453 62.63541 1814.896851 67.054977 4499.657715 69.070633 336978.9375 71.049927 3367.842041 71.909714 2082.491455 72.081642 2846.710938 74.060722 44023.183594 76.039848 3490.107666 81.034081 55868.804688 81.03878 3319.59375 81.070534 10146.290039 83.086113 56103.882812 88.039917 15160.801758 89.414993 2453.129639 90.055679 4770.978027 92.552017 6214.45166 102.05529 50432.351562 102.091003 1860.760986 106.050217 122010.367188 111.11705 21554.728516 118.050278 14583.19043 120.058823 1860.356812 120.065659 158143.0625 123.108101 1703.978027 123.116867 54386.070312 125.132553 12587.508789 128.070755 4227.013184 128.106995 4862.604004 140.14325 3358.855957 141.127136 21029.052734 142.086731 3155.430908 144.224579 1957.899536 146.081619 2163.69043 156.101883 6913.964355 166.159241 4952.889648 174.112732 4617.202148 184.169479 93430.125 184.205643 23260.814453 186.148987 11733.765625 189.114334 2391.317871 198.148895 32383.474609 201.000961 2156.284424 202.162903 2358.538818 212.147476 1437.755859 212.164215 108277.054688 228.843521 2096.914062 230.085312 4925.634277 230.125473 6158.533203 230.138367 18325.949219 230.174774 881619.625 230.211853 41381.117188 230.248581 9731.012695 END IONS BEGIN IONS TITLE=CCMSLIB00016346792 PEPMASS=244.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C13H25NO3/c1-9(2)6-5-7-10(3)8-14-12(11(4)15)13(16)17/h6,10-12,14-15H,5,7-8H2,1-4H3,(H,16,17) INCHIAUX=DGUIDYDBJRUTAR-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346792 SCANS=3765 52.031738 48637.941406 55.052811 115887.148438 55.055141 751252.5625 56.05035 879212.1875 57.067989 92342.21875 57.070751 1255805.375 58.065979 87310.210938 61.04681 154781.875 67.054863 223541.15625 69.062737 193172.796875 69.070641 25460794.0 69.078079 120103.40625 70.065987 140076.984375 70.070923 51762.410156 70.074043 466258.125 71.07724 121542.046875 71.08625 67012.554688 72.081459 168690.921875 74.024399 128629.585938 74.054581 89363.703125 74.060753 5778002.5 81.070427 390706.53125 83.086128 7209994.5 84.045029 113101.234375 84.089539 148124.25 85.533524 67622.703125 86.060783 343817.1875 88.040077 99283.492188 88.076012 123897.875 90.017937 211961.546875 90.03775 260467.796875 91.041321 142959.21875 92.033531 1491873.75 92.552544 175060.5 95.086014 117298.25 97.10173 80123.179688 98.09671 121812.726562 102.037697 587606.75 102.044746 127361.632812 102.055328 8099862.5 104.033188 325700.09375 104.071114 77016.546875 106.048912 203732.515625 114.055 108518.84375 116.070587 353415.34375 118.032066 153504.890625 119.03624 98302.976562 120.028137 1306238.375 120.036377 126020.46875 120.065666 15480528.0 120.089523 109705.734375 123.116753 821241.75 124.112083 211245.125 125.132568 1932395.625 126.136177 69964.601562 131.351929 60541.835938 132.065384 713438.5 138.12796 167858.21875 140.143539 152225.34375 141.151627 105762.015625 142.122742 293765.9375 143.06955 70625.679688 152.143143 172991.578125 154.159317 339158.78125 160.095642 271633.125 166.159088 133728.96875 170.117355 706658.375 180.174667 784753.25 182.153412 139472.078125 182.189804 135656.5625 188.127884 285302.125 194.022919 65928.726562 196.205917 255856.15625 198.18515 9342060.0 198.214294 318785.03125 198.223267 205158.640625 199.131393 209428.875 200.145325 103953.929688 200.164337 2471808.75 208.169754 332899.1875 214.161987 314863.6875 215.165741 262840.75 216.156754 6814346.0 226.161346 2089334.625 226.180069 8546071.0 242.362366 99817.835938 244.152878 5940079.5 244.190384 66491664.0 244.211761 1891277.125 244.235962 111936.21875 244.242783 319992.1875 246.038208 91660.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016346793 PEPMASS=244.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C13H25NO3/c1-9(2)6-5-7-10(3)8-14-12(11(4)15)13(16)17/h6,10-12,14-15H,5,7-8H2,1-4H3,(H,16,17) INCHIAUX=DGUIDYDBJRUTAR-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346793 SCANS=3766 50.840069 428997.03125 54.186199 372228.9375 55.055191 2629272.0 56.05027 2596932.75 57.070759 4624936.5 61.046822 904988.5625 67.055 1342432.75 69.070641 98179976.0 70.066032 543463.0 74.024437 581107.1875 74.06076 24839842.0 81.070686 766604.125 83.086143 27245304.0 84.045097 611800.4375 86.060768 1416986.25 92.549339 1586232.125 102.048363 672633.25 102.055328 35874512.0 102.062317 800062.0 116.070953 989320.5 120.065666 73758112.0 123.11692 1841377.375 124.111809 785264.375 124.307007 518549.03125 125.132553 7741672.5 132.06572 2841143.75 138.127975 804616.375 141.151062 563679.875 142.122589 1302772.875 152.143326 948298.0625 154.158905 1717144.25 155.976395 614141.3125 170.117386 3143158.25 180.174255 3157359.5 181.113464 504626.21875 182.190048 906339.3125 188.128326 902539.625 198.185135 43257592.0 200.164322 10507316.0 208.169403 1392069.25 226.156662 1148483.875 226.179871 46479704.0 226.202637 1292360.25 244.138412 2628817.75 244.14946 2168880.0 244.19043 405675072.0 244.232086 2461657.5 244.241928 3011538.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346794 PEPMASS=266.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C13H25NO3/c1-9(2)6-5-7-10(3)8-14-12(11(4)15)13(16)17/h6,10-12,14-15H,5,7-8H2,1-4H3,(H,16,17) INCHIAUX=DGUIDYDBJRUTAR-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346794 SCANS=3767 57.22723 6362.064941 59.867111 6221.076172 69.070663 169802.875 69.074226 6132.498535 79.68692 5131.041016 83.060959 82725.804688 92.551323 30010.248047 95.060867 108708.375 110.071609 685981.5625 111.055473 25026.326172 111.117073 15339.123047 112.087303 88929.71875 138.066299 7142.168945 138.102524 484184.90625 138.126694 15015.680664 140.143234 21152.234375 153.877548 7165.633789 156.076736 610815.5 176.141251 8000.124023 194.151413 175271.03125 203.155762 6415.296875 204.116318 9342.816406 204.135864 347773.6875 204.155762 11293.473633 206.325684 7061.0 220.180664 819251.875 222.146439 399124.3125 222.197327 120702.25 233.18866 7635.168457 248.160736 181537.609375 248.212936 19892.244141 263.766907 7744.125488 264.710846 6212.246094 266.185364 1205628.25 266.279694 31824.583984 269.049042 6367.888184 END IONS BEGIN IONS TITLE=CCMSLIB00016346795 PEPMASS=329.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H28N2O2/c1-14(2)7-6-8-15(3)12-21-19(20(23)24)11-16-13-22-18-10-5-4-9-17(16)18/h4-5,7,9-10,13,15,19,21-22H,6,8,11-12H2,1-3H3,(H,23,24) INCHIAUX=QTRGDWSLKYVINZ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346795 SCANS=3768 55.70303 106037.8125 57.070648 248957.796875 57.378719 88342.804688 62.979389 95382.046875 65.35186 82371.96875 67.055054 113752.5625 69.070702 1809549.75 81.07048 1537944.0 83.086014 490895.0 88.039757 1536702.375 92.548714 168852.6875 92.553802 252665.140625 95.085922 432526.78125 100.992218 114466.578125 102.055458 139847.921875 103.892021 98371.585938 107.085999 140133.21875 110.096992 304159.1875 112.112312 1265890.125 117.057617 269335.15625 118.065208 1352896.125 121.101372 420317.09375 123.11692 9060135.0 125.132553 212716.71875 128.070236 121978.53125 130.065018 198098.78125 132.060287 296704.59375 132.08078 46311672.0 135.116531 327160.15625 142.065781 164374.9375 142.086182 3015805.75 142.158951 2285271.25 143.072998 254039.65625 144.072113 82617.023438 144.08078 3105959.25 146.059952 17102456.0 152.143204 3954354.25 154.157913 188872.96875 156.101791 1220261.125 159.091293 278389.4375 160.074738 277673.125 163.111633 351015.53125 170.059692 1369031.75 170.153473 1194594.0 180.13826 524022.84375 184.206207 648627.6875 188.035324 366199.84375 188.04361 201688.453125 188.07045 48039880.0 188.10556 269332.96875 198.148712 23087188.0 205.096313 252056.890625 221.124435 107965.851562 271.200928 168253.734375 283.216644 1337014.625 329.221771 23435498.0 329.285034 411178.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016346796 PEPMASS=329.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H28N2O2/c1-14(2)7-6-8-15(3)12-21-19(20(23)24)11-16-13-22-18-10-5-4-9-17(16)18/h4-5,7,9-10,13,15,19,21-22H,6,8,11-12H2,1-3H3,(H,23,24) INCHIAUX=QTRGDWSLKYVINZ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346796 SCANS=3769 55.05534 230784.5625 57.070572 377328.0 58.618099 185131.8125 60.044971 437773.6875 69.070618 2914607.25 74.024117 324574.03125 76.039886 254017.15625 81.07048 3017225.5 82.30381 221824.59375 83.086121 691769.0625 85.010773 199937.234375 88.039772 2218521.75 92.55233 883988.5625 93.070251 244561.359375 95.08606 655272.8125 102.409622 224380.390625 110.096588 353204.90625 112.112228 2685130.75 115.054443 335868.03125 117.057228 441633.8125 118.065269 3022569.5 121.101448 1042063.5 123.109947 342084.1875 123.11689 16508938.0 125.132584 489281.78125 128.070389 380817.34375 131.036804 255609.65625 132.08075 88621728.0 135.117081 676072.625 142.065918 277121.78125 142.086197 5588805.0 142.158981 4899807.5 143.073257 393487.8125 144.044342 482435.53125 144.08078 6254081.5 146.059906 34879480.0 152.143295 7765076.5 154.15918 375276.75 156.102066 1913346.0 159.091293 629993.875 160.075867 440331.34375 163.111374 668284.375 170.059647 1962483.625 170.153519 2275395.75 180.138306 1080057.75 188.057556 1868183.375 188.070404 95154496.0 198.148682 47233900.0 205.096725 578804.75 223.091202 264087.4375 283.216919 2894778.0 329.221771 54376612.0 329.302887 350577.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016346797 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3/c1-13(2)5-4-6-14(3)12-19-17(18(21)22)11-15-7-9-16(20)10-8-15/h5,7-10,14,17,19-20H,4,6,11-12H2,1-3H3,(H,21,22) INCHIAUX=FAVKAGLWIABNCB-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346797 SCANS=3770 55.055111 284314.84375 57.070702 378867.40625 67.054863 81557.546875 69.070648 8373442.0 76.550629 78253.945312 77.039757 62312.742188 81.070549 210948.28125 83.086159 2404403.75 83.449722 59900.34375 86.097321 64022.34375 91.054947 192842.796875 92.550362 86465.515625 95.049637 166658.875 107.0494 144090.109375 119.040749 133042.5625 119.049309 2421116.0 120.080948 88240.09375 121.064796 508934.25 123.044167 4423418.5 123.053543 122952.171875 123.11692 777867.375 123.380318 61755.058594 125.132523 707397.375 136.075607 7714456.5 137.059387 121050.046875 140.14325 79020.757812 141.127396 153590.453125 142.158997 3311989.5 147.034821 60447.566406 147.04393 3980926.0 148.0755 643341.8125 150.091385 604623.0 154.158401 170190.984375 158.17334 61617.699219 161.251846 54327.886719 165.054535 14069214.0 182.068222 70380.179688 182.08107 5195659.5 194.081375 227590.875 204.138535 372366.65625 250.142944 143261.5 260.200623 11853724.0 288.195648 271539.125 306.205902 36961180.0 306.27774 267529.15625 306.299011 90173.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016346798 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3/c1-13(2)5-4-6-14(3)12-19-17(18(21)22)11-15-7-9-16(20)10-8-15/h5,7-10,14,17,19-20H,4,6,11-12H2,1-3H3,(H,21,22) INCHIAUX=FAVKAGLWIABNCB-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346798 SCANS=3771 55.055099 946267.9375 57.070801 1801883.0 67.054962 426823.96875 69.070641 31823284.0 76.550507 379058.5 81.070503 765282.875 83.086121 9606644.0 91.054878 602404.3125 92.549461 421844.8125 92.554863 339748.46875 95.049454 442508.34375 95.75753 217376.90625 107.049698 761756.3125 119.049316 8544853.0 121.064827 2140637.25 123.034752 362432.875 123.044144 16868280.0 123.053352 458047.25 123.116722 1711320.5 125.123703 312619.59375 125.132446 3052588.0 136.075607 29800106.0 137.059891 244133.40625 141.150833 249822.03125 142.158966 12005898.0 145.191559 174584.0 147.034775 213560.296875 147.0439 14775271.0 148.075333 2610487.5 150.091293 2022704.125 154.159378 409263.9375 165.026077 281018.0625 165.05452 54477816.0 165.083023 419336.40625 182.081039 22067914.0 194.081573 891923.625 204.138702 1374048.375 230.152527 278932.46875 250.144409 884342.5 260.200592 46729848.0 306.205872 148127072.0 306.278503 1163667.375 306.298828 397381.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016346799 PEPMASS=328.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H27NO3/c1-13(2)5-4-6-14(3)12-19-17(18(21)22)11-15-7-9-16(20)10-8-15/h5,7-10,14,17,19-20H,4,6,11-12H2,1-3H3,(H,21,22) INCHIAUX=FAVKAGLWIABNCB-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346799 SCANS=3772 67.701729 1936.259033 69.614243 2159.03125 82.045769 3022.640137 90.023567 1870.63562 92.548523 4278.788574 92.554512 5314.132324 100.351532 2034.525635 106.695969 2325.51001 109.101051 2623.353027 123.116982 3959.645264 124.086746 2744.718262 124.120468 2563.780762 152.836227 2140.255859 153.547974 2222.543457 159.041519 4723.554199 175.097565 74948.515625 184.479584 2103.831055 188.069122 5494.398438 198.149139 3642.913086 204.93248 2355.894287 206.129257 2321.756348 282.183197 4023.644287 282.315155 3653.249756 310.177032 36896.507812 311.183807 8394.649414 328.106262 7146.525391 328.187714 902721.75 328.250488 20035.771484 328.269623 4007.203369 328.318054 7337.690918 328.353882 2988.260986 END IONS BEGIN IONS TITLE=CCMSLIB00016346800 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C14H27NO2/c1-10(2)7-6-8-12(5)9-15-13(11(3)4)14(16)17/h7,11-13,15H,6,8-9H2,1-5H3,(H,16,17) INCHIAUX=RNDNZJZHONNRLR-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346800 SCANS=3773 53.539829 259789.59375 55.05508 1534496.0 56.05032 1491281.625 57.068111 212814.21875 57.070759 3200881.0 60.53846 257607.8125 61.743721 155208.90625 63.49453 175181.59375 65.182716 166743.46875 67.055023 779884.375 69.070641 57469600.0 69.0784 581985.25 70.065964 406914.0 72.077713 338945.8125 72.08152 4861328.0 73.011459 376954.03125 81.070503 1218319.75 83.086151 15321735.0 84.60936 156866.890625 86.097031 554653.875 87.026863 627911.875 88.022163 1766669.5 90.031837 417219.03125 90.037743 22499554.0 92.551628 542357.4375 97.101387 254622.265625 97.982986 202688.25 99.027046 249161.453125 99.515343 215124.484375 100.022507 241198.703125 101.005852 683300.0 101.042023 288052.28125 102.03756 5289397.5 104.053207 3511794.5 111.044563 279154.625 112.191704 188032.734375 113.042427 712367.6875 114.037453 219589.53125 114.151962 194573.46875 115.057869 447073.65625 116.314087 183652.0625 118.032333 20604326.0 118.07814 122460.890625 118.086418 5747217.5 123.116943 3896430.5 125.132599 5662549.5 126.127777 233410.796875 127.057953 557484.8125 130.032227 1256400.625 130.086685 467685.0625 140.143082 657185.5625 141.073166 636349.4375 141.151108 444685.46875 142.158752 614586.3125 155.08992 192962.578125 158.099792 4262749.5 163.147415 249096.265625 168.174606 438922.9375 169.104446 284597.625 171.120193 564029.1875 180.17424 1919403.5 186.094757 1061435.875 196.205963 20662604.0 196.224823 428481.71875 197.135727 4714011.0 214.107834 298952.375 214.162155 117424736.0 214.205078 690197.5625 224.146378 717793.1875 242.106323 722028.6875 242.157074 119214968.0 242.210968 42192164.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346801 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C14H27NO2/c1-10(2)7-6-8-12(5)9-15-13(11(3)4)14(16)17/h7,11-13,15H,6,8-9H2,1-5H3,(H,16,17) INCHIAUX=RNDNZJZHONNRLR-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch1_P1_C6.mzML:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346801 SCANS=3774 51.050179 62989.910156 55.055061 869431.625 56.56514 69733.070312 57.070751 1097065.25 60.551998 187875.796875 61.19429 72089.429688 67.055031 301793.5 69.070641 23892988.0 69.078407 135317.34375 69.660477 67619.960938 70.066078 127695.71875 70.633453 77703.015625 72.081497 10326269.0 73.883904 67808.09375 74.280617 65942.703125 76.601784 70197.546875 81.07058 192160.84375 83.078758 107279.195312 83.086143 6117582.0 84.081429 328379.03125 86.097008 2369120.0 90.037613 269371.40625 92.549217 163142.984375 92.555191 157512.46875 98.096329 88281.023438 102.037682 88059.398438 102.091743 269296.90625 111.11721 426449.84375 116.071381 128000.703125 118.03231 357938.40625 118.086441 10861879.0 123.116867 740680.375 125.132607 1558721.75 130.086197 691357.4375 132.101944 1658360.375 140.143158 925192.1875 141.150986 124647.101562 186.148468 536762.8125 196.168747 277499.78125 196.205872 39608608.0 214.162048 1748884.5 227.707962 79206.039062 242.157913 2209872.5 242.211182 89117584.0 242.251968 549903.3125 242.262451 645252.625 242.278595 284498.375 242.305893 103030.867188 244.053757 91671.140625 253.36824 82170.28125 253.398468 104945.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016346802 PEPMASS=313.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCP(=O)(O)O INCHI=InChI=1S/C13H17N2O5P/c16-13(17)12(14-5-6-21(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=CCSSUJUMFMFKMK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346802 SCANS=3775 51.350449 1790.414673 51.549301 1721.411865 58.810532 1779.151001 59.944321 1921.93103 67.378517 1899.069824 69.05954 2026.317505 85.67041 1943.220215 92.55381 4662.026367 109.004913 4315.932129 118.065102 10046.410156 126.031387 8596.74707 130.064789 3348.452148 132.08078 98336.242188 136.015717 8558.34082 138.030991 4322.675781 144.08075 28173.138672 146.059875 157624.296875 158.083832 12618.623047 160.076126 2724.06958 170.059586 10846.979492 171.372406 2273.692871 182.021667 42348.035156 184.548965 2876.404297 188.070404 423187.125 192.910736 3137.987549 203.03598 2504.200684 210.922806 3519.435059 221.047012 2640.266113 221.091995 16979.361328 248.900543 4080.126953 249.079102 17264.480469 266.910767 6215.576172 267.089172 194967.078125 313.094238 74574.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016346803 PEPMASS=313.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCP(=O)(O)O INCHI=InChI=1S/C13H17N2O5P/c16-13(17)12(14-5-6-21(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=CCSSUJUMFMFKMK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346803 SCANS=3776 56.139511 1723.452393 58.075951 1902.066162 86.618233 2114.398682 88.307877 2211.156982 92.552071 3892.58374 96.069397 2117.036865 109.004311 7547.990234 118.064613 4225.261719 126.031357 15405.106445 130.065552 2596.566895 132.080734 88334.0625 136.0159 13048.352539 138.03038 8458.501953 144.080597 22318.017578 146.059906 88846.765625 158.083939 22968.935547 160.074875 4747.127441 170.059097 5938.301758 182.021118 67365.148438 188.070465 281216.375 188.086639 4797.320312 210.919464 3797.667969 221.046249 3980.926514 221.091675 13970.517578 248.899918 4948.561523 249.078247 25749.257812 250.063843 2349.368652 266.909943 5630.33252 267.088928 312832.15625 313.065948 2730.543457 313.094543 107458.070312 313.195679 2408.020508 313.450195 2558.13501 END IONS BEGIN IONS TITLE=CCMSLIB00016346804 PEPMASS=335.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCP(=O)(O)O INCHI=InChI=1S/C13H17N2O5P/c16-13(17)12(14-5-6-21(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=CCSSUJUMFMFKMK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346804 SCANS=3777 61.581219 2126.941406 70.973312 1971.00708 91.201767 2241.622314 92.552689 3511.584717 97.441132 2093.627686 99.610733 2396.581787 116.047142 2058.114014 123.52877 2084.75415 126.273247 2153.180664 130.002304 4517.115723 130.065048 8326.288086 142.002914 5173.418945 144.081436 2058.740234 148.013092 57765.460938 158.729568 2579.803955 160.013077 4445.62793 175.093658 2518.9729 182.057632 7864.163574 202.514847 2275.335693 204.002991 5141.253418 210.052048 8093.175781 211.005951 2216.862549 271.060272 14638.529297 281.189117 2254.682861 289.070496 42578.128906 335.075989 99043.460938 335.13855 3139.430908 357.426117 2747.162842 END IONS BEGIN IONS TITLE=CCMSLIB00016346805 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)16(10-13-11-20-15-9-5-4-8-14(13)15)21-17(19(24)25)12-6-2-1-3-7-12/h1-9,11,16-17,20-21H,10H2,(H,22,23)(H,24,25) INCHIAUX=FUJPYBRDQUADLA-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:4639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346805 SCANS=3778 83.085747 2396.884766 84.150963 2187.390869 92.549873 3066.261963 95.086052 2916.869629 107.049393 3821.618408 109.101181 3805.164795 114.013496 2353.992188 118.065033 8970.098633 119.941452 2090.413818 121.10157 3288.036377 123.079979 2730.529785 123.117287 2536.576416 129.707596 2208.569824 130.064987 10211.389648 132.08075 61575.203125 135.0439 23350.792969 144.044296 3690.353271 144.080765 25132.9375 146.059891 167511.578125 147.116898 2257.433594 149.132233 3047.421631 158.058716 2095.529541 158.083496 16243.037109 159.091125 5011.496094 161.096725 2270.513672 164.070496 3874.830566 170.059708 8075.630859 188.070404 414218.0625 208.060516 10379.320312 220.111496 4742.815918 247.121933 5584.149414 276.102203 2792.202637 293.127777 34992.484375 303.19632 2445.906494 313.168762 2537.555908 321.205811 2678.635986 321.242584 4665.058594 322.104828 3604.290283 337.297607 2787.790527 339.135468 27783.765625 339.176544 4543.384766 339.248352 6123.014648 339.341125 4057.615234 END IONS BEGIN IONS TITLE=CCMSLIB00016346806 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)16(10-13-11-20-15-9-5-4-8-14(13)15)21-17(19(24)25)12-6-2-1-3-7-12/h1-9,11,16-17,20-21H,10H2,(H,22,23)(H,24,25) INCHIAUX=FUJPYBRDQUADLA-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346806 SCANS=3779 54.457191 2243.29126 56.05019 2730.893311 57.62141 2244.306152 58.957329 2130.507568 71.760986 2345.093018 72.62159 2199.047852 84.239487 1972.318481 92.549896 2660.504883 114.054604 3156.903564 118.065239 8283.047852 130.06514 31811.826172 131.753052 2545.072021 132.080826 48605.730469 135.043533 12433.188477 136.022369 4068.308105 143.07225 2550.912354 144.080368 23120.515625 146.059967 131284.875 146.069275 1489.203003 155.035278 2234.227539 156.044815 5632.203125 158.059921 280605.1875 158.083069 12646.933594 159.034882 6745.739746 159.063232 38482.0625 159.091003 2459.398193 160.038086 2647.70459 160.065948 34148.671875 161.029861 24493.660156 170.059875 6697.699707 174.039764 3820.019043 174.05481 78594.929688 175.05748 12617.101562 176.06041 9823.253906 186.054779 2595.731201 188.070435 330648.8125 202.049698 102587.46875 203.053253 13331.438477 204.055588 20793.623047 208.06076 7607.044434 220.111542 5280.375 247.121674 4455.961426 249.086426 4067.191162 293.073792 27729.414062 293.126312 27974.884766 295.091187 38602.699219 302.364685 2839.296631 322.108398 3330.093262 339.083435 70118.5625 339.132935 19495.677734 339.173828 3731.614258 END IONS BEGIN IONS TITLE=CCMSLIB00016346807 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H18N2O4/c22-18(23)16(10-13-11-20-15-9-5-4-8-14(13)15)21-17(19(24)25)12-6-2-1-3-7-12/h1-9,11,16-17,20-21H,10H2,(H,22,23)(H,24,25) INCHIAUX=FUJPYBRDQUADLA-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346807 SCANS=3780 53.146469 1949.046021 58.99284 2047.643677 86.055527 2510.854004 90.406982 2098.504639 92.552544 17113.0 93.693802 2009.19043 96.005989 11456.374023 104.661667 2259.626465 115.868042 2390.813232 120.899887 2204.218018 125.646309 2441.332275 129.030914 6768.612305 129.211136 2303.082275 141.202438 2356.2146 142.062286 4020.962646 146.782684 2202.73999 153.028641 2501.018066 157.02562 8010.401855 160.072296 6762.268066 168.041962 3153.914062 174.052689 4521.108887 182.057297 37210.347656 183.98407 5151.106445 184.001297 196988.53125 184.018204 5702.351074 185.568466 2571.232178 186.05275 6736.828613 210.05217 52802.4375 225.012909 28144.839844 227.078751 381308.0 230.041809 9922.628906 246.995544 4459.327637 251.988815 17929.458984 271.120911 4644.992676 271.377533 2817.490479 293.062439 3881.98999 298.151825 15932.173828 299.11557 3756.546387 320.135284 17027.982422 361.115143 198365.140625 361.234558 2816.901611 END IONS BEGIN IONS TITLE=CCMSLIB00016346808 PEPMASS=414.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C20H19N3O7/c24-18-6-5-11(8-17(18)23(29)30)7-15(19(25)26)22-16(20(27)28)9-12-10-21-14-4-2-1-3-13(12)14/h1-6,8,10,15-16,21-22,24H,7,9H2,(H,25,26)(H,27,28)/t15-,16?/m0/s1 INCHIAUX=FYPYTKSLUQZLKO-VYRBHSGPSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:4648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346808 SCANS=3781 59.024738 2164.550049 71.049919 2655.295898 83.049622 4108.852539 88.075996 2556.855957 92.550743 3741.633545 95.085762 2840.85376 101.060143 5227.108887 103.536484 2111.389648 104.935112 2555.080566 107.049698 11585.591797 118.065079 11556.489258 119.071114 5463.583008 122.095993 3821.312256 130.065536 5022.994629 132.080811 71914.1875 136.11174 2894.149414 144.08075 35883.117188 146.059921 229478.234375 149.059631 23992.822266 158.084167 12493.503906 163.111603 11661.157227 170.059998 12341.731445 188.07045 596445.9375 188.603088 2718.289062 205.121246 3388.764404 219.173813 22183.048828 267.093201 4566.821777 267.122345 135011.28125 270.362762 2889.369873 283.055634 3617.523926 285.132904 79410.109375 305.088196 2686.646973 323.184875 39013.261719 324.109467 2992.432861 341.195312 31644.488281 368.12439 33410.523438 379.247223 3253.45752 414.130432 21259.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016346809 PEPMASS=378.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(Cc3c[nH]c4ccccc34)C(=O)O)c2c1 INCHI=InChI=1S/C22H23N3O3/c1-28-16-6-7-20-18(11-16)14(12-24-20)8-9-23-21(22(26)27)10-15-13-25-19-5-3-2-4-17(15)19/h2-7,11-13,21,23-25H,8-10H2,1H3,(H,26,27) INCHIAUX=TVPWOYRUBHGMCM-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346809 SCANS=3782 55.629871 9304.30957 58.452991 10541.21582 71.545372 10048.991211 74.024231 13757.749023 74.155083 10381.185547 77.039703 16776.980469 92.549797 15510.891602 115.054482 42636.109375 117.058228 17274.111328 117.06971 30450.865234 118.065338 77971.46875 130.064636 193796.671875 131.0728 113326.296875 132.080688 703584.1875 132.088562 12232.662109 133.052094 17543.845703 134.060104 14483.137695 142.064804 53872.898438 143.072586 285705.84375 144.080612 3409915.75 146.059784 651764.4375 146.096222 32655.996094 147.067627 25682.138672 147.079987 49905.96875 148.06604 11813.788086 148.075317 401798.25 154.065109 22851.898438 156.080841 46843.367188 158.059891 22799.587891 159.067673 1102498.0 160.076233 95454.945312 162.09111 1599108.0 170.05983 43543.277344 171.09137 420322.25 172.988083 19837.597656 173.084198 20705.056641 173.107681 76023.367188 174.023087 21750.380859 174.059525 298406.40625 174.066452 214611.09375 174.091141 45669320.0 174.115768 233301.546875 174.12294 267026.3125 174.150543 40023.476562 174.156433 24478.779297 175.074524 42248.398438 175.086288 2669776.75 175.205719 17036.628906 176.106491 34820.96875 185.106995 135534.609375 186.092392 22938.634766 188.057648 34304.632812 188.070328 1744100.625 191.117294 144255.875 200.070465 25110.166016 201.102539 118906.046875 203.117615 1658228.625 205.098404 19007.246094 217.096848 1368611.125 218.080307 77598.507812 218.138153 40228.226562 229.09639 25931.822266 231.112167 27047.009766 247.106995 167606.359375 302.163849 108556.484375 332.174957 33222.347656 361.153656 72331.875 378.180542 1908264.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346810 PEPMASS=318.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H23N5O2/c17-7-3-4-8-19-16(18)21-14(15(22)23)9-11-10-20-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,20H,3-4,7-9,17H2,(H,22,23)(H3,18,19,21) INCHIAUX=GCHKSYJHMMCIKV-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346810 SCANS=3783 54.784641 8967.280273 60.05352 9284.554688 60.056469 211140.140625 62.982578 12780.741211 70.065842 56200.117188 72.081467 410303.25 72.174004 10626.954102 77.804108 9825.305664 79.546738 20815.042969 84.08123 94063.515625 92.549271 13890.366211 92.554573 12066.357422 93.007339 12763.275391 97.076431 211079.53125 110.060112 25508.814453 112.086929 25500.925781 114.102768 3924662.25 115.110519 13182.546875 118.065422 26145.595703 118.971672 30323.044922 128.070572 2148169.0 130.064835 12821.40918 131.118927 23630.876953 131.129044 1243504.625 132.080734 148211.0625 142.097412 17750.621094 143.128922 65970.5 144.080322 164785.0625 145.076019 59815.332031 146.059631 192773.59375 146.096054 19436.306641 159.090881 14200.222656 170.060455 20943.417969 172.106812 12649.693359 174.090988 141197.5 180.005905 10768.136719 182.000854 53811.003906 182.679276 10740.089844 187.118698 48532.226562 188.052811 16729.421875 188.070404 915472.375 188.088135 24344.041016 188.126633 30019.386719 192.007065 11677.380859 203.984741 14496.542969 213.13797 98251.382812 238.13353 10609.762695 245.60939 10297.861328 250.044403 142394.078125 255.161118 58717.90625 256.143646 63281.175781 259.143646 507352.625 272.186432 78927.140625 273.170013 26244.773438 284.138367 43198.910156 301.165253 336309.21875 301.193604 8163.794434 318.115082 40735.304688 318.191833 7124876.0 318.250885 29341.59375 318.269836 63845.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016346811 PEPMASS=318.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H23N5O2/c17-16(18)20-8-4-3-7-19-14(15(22)23)9-11-10-21-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,19,21H,3-4,7-9H2,(H,22,23)(H4,17,18,20) INCHIAUX=CPQKGQVBFFBZGI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346811 SCANS=3784 54.784641 8967.280273 60.05352 9284.554688 60.056469 211140.140625 62.982578 12780.741211 70.065842 56200.117188 72.081467 410303.25 72.174004 10626.954102 77.804108 9825.305664 79.546738 20815.042969 84.08123 94063.515625 92.549271 13890.366211 92.554573 12066.357422 93.007339 12763.275391 97.076431 211079.53125 110.060112 25508.814453 112.086929 25500.925781 114.102768 3924662.25 115.110519 13182.546875 118.065422 26145.595703 118.971672 30323.044922 128.070572 2148169.0 130.064835 12821.40918 131.118927 23630.876953 131.129044 1243504.625 132.080734 148211.0625 142.097412 17750.621094 143.128922 65970.5 144.080322 164785.0625 145.076019 59815.332031 146.059631 192773.59375 146.096054 19436.306641 159.090881 14200.222656 170.060455 20943.417969 172.106812 12649.693359 174.090988 141197.5 180.005905 10768.136719 182.000854 53811.003906 182.679276 10740.089844 187.118698 48532.226562 188.052811 16729.421875 188.070404 915472.375 188.088135 24344.041016 188.126633 30019.386719 192.007065 11677.380859 203.984741 14496.542969 213.13797 98251.382812 238.13353 10609.762695 245.60939 10297.861328 250.044403 142394.078125 255.161118 58717.90625 256.143646 63281.175781 259.143646 507352.625 272.186432 78927.140625 273.170013 26244.773438 284.138367 43198.910156 301.165253 336309.21875 301.193604 8163.794434 318.115082 40735.304688 318.191833 7124876.0 318.250885 29341.59375 318.269836 63845.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016346812 PEPMASS=341.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H20N2O4/c22-17-6-5-12(9-18(17)23)7-8-20-16(19(24)25)10-13-11-21-15-4-2-1-3-14(13)15/h1-6,9,11,16,20-23H,7-8,10H2,(H,24,25) INCHIAUX=YESVKWPLUOOXGQ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346812 SCANS=3785 67.941078 2216.824951 71.978783 3662.155762 71.982803 79706.210938 80.6334 2846.425293 85.019073 125938.28125 86.015427 133306.5 86.019913 2323.002441 86.020821 4213.022949 86.340607 2342.789307 90.615211 2886.45874 90.977188 41991.363281 91.054787 8769.008789 92.552147 4056.193848 117.056961 5815.603027 118.065262 26002.884766 119.049156 6207.14502 130.064941 2789.942383 132.08078 727078.9375 132.088409 12963.100586 137.044159 4203.158203 137.059631 252469.078125 137.075119 4344.518555 144.080704 345371.90625 146.059937 336440.4375 148.034546 21028.705078 154.086288 26988.384766 159.091568 10975.936523 164.070419 511510.1875 166.085999 6277.180176 170.059509 18292.398438 176.067398 29321.542969 181.049927 3412.534668 188.07045 964505.8125 196.025894 2894.245117 205.097183 43984.023438 210.075897 222431.765625 214.099579 2862.650146 216.030533 3634.311035 219.46373 3297.006592 230.896103 2570.631348 295.143066 26929.027344 341.059814 4380.98291 341.1492 377443.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346813 PEPMASS=363.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H20N2O4/c22-17-6-5-12(9-18(17)23)7-8-20-16(19(24)25)10-13-11-21-15-4-2-1-3-14(13)15/h1-6,9,11,16,20-23H,7-8,10H2,(H,24,25) INCHIAUX=YESVKWPLUOOXGQ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346813 SCANS=3786 51.848259 1778.672974 53.866741 2263.561035 55.17738 2176.313477 73.882309 2381.626953 74.608337 2151.894775 81.134163 2596.047852 85.019333 2202.744873 86.015137 2991.157715 90.977142 91142.5 92.552711 3927.152832 96.929527 2179.614258 119.109451 2284.55542 145.026062 35868.894531 157.332703 2518.066895 158.96402 99275.46875 159.042389 4339.254883 176.066055 33119.75 182.045044 2026.862305 182.057495 78557.039062 188.067841 47063.417969 206.0793 9687.500977 210.052216 84475.898438 220.05838 4865.958984 226.951218 40905.109375 227.029144 4248.524902 231.075546 4469.121094 232.040237 5021.021973 232.057709 239395.171875 304.082123 5692.396973 345.119019 3603.616699 363.130859 543177.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016346814 PEPMASS=291.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O4/c18-14(19)6-3-7-16-13(15(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16-17H,3,6-8H2,(H,18,19)(H,20,21) INCHIAUX=NVTVOCQGKWEBQD-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346814 SCANS=3787 51.024101 2570.942627 69.034302 2865.163086 74.024277 7024.13623 86.060379 15476.224609 87.044563 58665.148438 90.97718 11563.395508 91.055107 4252.727051 104.0709 52974.578125 114.055183 346422.65625 115.054787 7200.80127 117.057533 9300.810547 117.825157 2859.933838 118.065323 58032.261719 118.971771 5959.539551 130.065079 40044.109375 132.054367 3842.519531 132.060333 9542.160156 132.080765 1495179.875 132.096649 6843.566406 132.101486 9226.245117 136.339539 2954.374512 142.04982 341528.125 142.064682 12230.919922 143.073349 10646.795898 144.044403 6568.157227 144.06871 3272.475342 144.080673 195059.4375 144.092331 5270.404297 146.059906 901332.125 146.083679 4703.405273 148.003815 37568.835938 158.084503 3735.881104 158.963547 4222.035156 159.091614 8019.560059 160.003891 42217.703125 160.060272 618692.25 160.072144 14824.871094 162.019348 3342.37207 170.05983 55742.699219 188.035172 20552.087891 188.043289 14340.798828 188.070435 2606042.0 188.098663 12760.552734 188.105713 17376.306641 205.097198 6866.508789 209.10672 6677.074707 210.015198 2972.070068 227.117508 93324.960938 245.128159 114462.453125 250.044724 54945.84375 273.124542 3601.302979 287.322113 4046.005859 291.078125 33788.457031 291.133392 892605.0 291.222382 4035.248779 END IONS BEGIN IONS TITLE=CCMSLIB00016346815 PEPMASS=313.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O4/c18-14(19)6-3-7-16-13(15(20)21)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16-17H,3,6-8H2,(H,18,19)(H,20,21) INCHIAUX=NVTVOCQGKWEBQD-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346815 SCANS=3788 55.259998 2133.269775 58.114079 2056.744141 62.98246 2719.244873 67.656929 2168.340576 69.008293 2174.888916 71.982788 3629.777344 73.775124 2254.668945 78.277893 2806.294922 83.227982 2295.365967 85.018997 9782.884766 86.015373 6049.222168 87.69928 2172.564453 92.552681 7186.557129 96.005997 3932.924072 98.783127 2424.925537 100.289703 2197.941406 109.026329 21208.916016 118.971657 19107.849609 120.042107 9560.558594 126.052597 45721.886719 132.350113 2178.174561 138.052536 59485.894531 176.065567 3743.9021 177.069107 8821.77832 182.025818 2619.488037 182.04213 407751.5 182.057693 219208.640625 183.050232 3195.618164 210.052368 302463.9375 211.045609 2559.59375 224.710983 2384.179688 227.078552 22483.173828 250.044785 227232.09375 251.048325 6757.6875 251.114914 3492.327637 252.332977 2617.638672 267.109955 5583.775391 295.10495 667611.9375 313.057709 45981.960938 313.115356 964005.0625 313.190765 6168.481445 END IONS BEGIN IONS TITLE=CCMSLIB00016346816 PEPMASS=299.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1c[nH]cn1 INCHI=InChI=1S/C16H18N4O2/c21-16(22)15(18-6-5-12-9-17-10-20-12)7-11-8-19-14-4-2-1-3-13(11)14/h1-4,8-10,15,18-19H,5-7H2,(H,17,20)(H,21,22) INCHIAUX=BUTRHTXSTIIOJZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346816 SCANS=3789 50.769119 9628.772461 52.691879 11377.411133 55.674229 12164.605469 71.825363 12626.101562 74.786598 13945.969727 83.060982 172832.078125 83.841278 12359.829102 92.54921 57109.257812 92.555519 24279.742188 93.818787 14383.34668 95.060822 984833.8125 97.076424 57252.136719 98.037758 14322.552734 107.060631 169433.46875 109.063713 37008.527344 112.087196 1922741.375 112.093407 25043.59375 118.065178 54310.882812 122.071404 222296.5625 124.087021 3406039.0 130.064758 18653.255859 132.080826 123350.84375 136.086487 21834.673828 142.065643 17981.941406 144.080643 250223.578125 146.059906 775200.125 158.083649 127089.476562 159.091187 102099.585938 168.076614 3306023.0 168.106293 25973.5 170.059631 75059.179688 171.091614 121677.039062 188.070465 1677925.375 209.106781 51131.882812 209.455353 16968.183594 210.102005 15924.350586 224.11824 49883.648438 236.118057 74481.9375 253.144363 4834471.5 253.198547 33874.546875 299.149811 4960440.5 299.219238 41408.214844 307.285248 16745.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016346817 PEPMASS=321.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1c[nH]cn1 INCHI=InChI=1S/C16H18N4O2/c21-16(22)15(18-6-5-12-9-17-10-20-12)7-11-8-19-14-4-2-1-3-13(11)14/h1-4,8-10,15,18-19H,5-7H2,(H,17,20)(H,21,22) INCHIAUX=BUTRHTXSTIIOJZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346817 SCANS=3790 63.555321 47206.785156 64.927292 42385.234375 67.10817 47594.652344 67.969193 47416.515625 76.091988 49264.519531 76.839767 42772.234375 78.913223 48028.425781 80.281303 74205.84375 90.277283 59588.136719 92.549889 128593.632812 92.555283 63372.195312 96.005867 127007.890625 105.686722 53305.449219 112.087097 132590.421875 117.042458 1497362.125 118.050087 311115.4375 124.652847 53086.75 131.346909 49220.25 134.068741 13094914.0 134.089615 68106.546875 146.068695 1722554.5 146.077835 32063.667969 146.420944 62823.921875 164.079239 12173345.0 166.062149 97520.640625 182.057388 4489721.0 190.058426 8910789.0 191.065643 120514.367188 196.034302 735957.4375 196.497543 50331.660156 210.052277 4010905.5 239.078949 92320.8125 253.143692 65535.160156 275.126099 531374.1875 277.141754 321625.03125 280.413086 47301.417969 285.125977 50813.003906 303.121216 445877.8125 304.310974 54393.746094 321.05249 264494.3125 321.131531 40872224.0 321.209381 329273.1875 321.254761 77140.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016346818 PEPMASS=376.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H25N5O4/c19-13(16(24)25)6-3-4-8-21-18(20)23-15(17(26)27)9-11-10-22-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,22H,3-4,6,8-9,19H2,(H,24,25)(H,26,27)(H3,20,21,23)/t13-,15?/m0/s1 INCHIAUX=FKLCJGOXKYMLDQ-CFMCSPIPSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346818 SCANS=3791 52.421478 2301.453613 53.386421 2053.758789 53.727909 1990.276001 53.968159 2178.763184 60.056271 7923.645508 61.710121 2527.307373 66.443207 2580.166504 84.081383 124939.078125 85.065117 5051.699219 86.071663 7409.796875 86.097031 29252.5 92.552452 5079.016602 94.04776 3824.691406 96.080971 5244.879395 98.096832 19237.201172 99.092003 11658.775391 100.086937 2642.382324 101.095154 8526.323242 102.248596 2508.092773 109.075996 3774.870361 111.092087 8758.558594 118.065239 7392.234863 126.102669 70404.304688 127.086807 15762.804688 128.118286 57307.511719 129.102524 5384.132324 130.086288 34917.386719 132.080627 46465.125 140.037277 3519.0 142.086197 22498.755859 144.080978 75936.679688 144.090607 3800.961426 144.113068 491571.84375 144.12178 9031.091797 145.144669 141626.5625 145.156311 6539.782227 146.059998 62365.265625 146.096344 3475.635254 147.111862 3733.915283 155.081085 6203.935547 156.113098 5176.510254 157.144455 15190.263672 158.083389 11800.301758 159.091766 20779.462891 170.060059 9887.447266 172.093979 5131.958008 172.108002 70994.84375 173.115906 3940.939453 174.123795 9842.887695 184.086533 4666.776855 184.107971 4884.128906 185.091354 7004.28125 186.075806 8099.202148 186.102066 5119.05127 188.07048 311917.75 188.126389 27701.076172 189.13443 771405.5625 215.081619 8217.9375 227.134155 2985.955566 227.153534 19150.246094 244.180954 5763.711914 245.092514 6908.566406 252.149521 14078.616211 269.176117 18355.712891 270.159332 25884.472656 271.144318 6634.862793 286.201691 42283.996094 287.186523 5132.509277 288.169434 8189.524414 296.139984 4246.791504 298.152832 2941.092529 313.164429 18773.195312 314.14975 43426.398438 315.179962 5293.117188 316.166779 9401.759766 330.189819 5933.334473 331.175232 27917.929688 332.207581 33013.921875 334.180573 3257.94751 334.985474 3583.586426 359.170654 9166.789062 376.197327 1284883.125 376.2948 9067.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016346819 PEPMASS=376.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H25N5O4/c19-13(16(24)25)6-3-4-8-21-18(20)23-15(17(26)27)9-11-10-22-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,22H,3-4,6,8-9,19H2,(H,24,25)(H,26,27)(H3,20,21,23)/t13-,15?/m0/s1 INCHIAUX=FKLCJGOXKYMLDQ-CFMCSPIPSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346819 SCANS=3792 68.146652 2604.927002 71.194946 2048.024902 73.797401 2481.205322 79.780281 2306.710205 84.081421 47696.886719 85.06501 2759.966064 86.096947 8621.803711 92.548813 3072.61792 92.55407 3395.220947 94.04763 2620.973389 96.081718 2255.060547 98.096962 6565.356445 99.092148 6170.844238 101.094841 4962.829102 106.321922 2491.511475 126.102699 27248.828125 128.117828 19622.292969 130.086258 11715.756836 132.08078 8541.849609 134.185333 2516.541016 142.08609 6071.611328 144.080902 26539.703125 144.113052 190724.328125 145.144684 36157.117188 146.059769 25720.074219 146.621338 2546.189209 157.144943 6107.723633 158.083054 3919.73999 158.114166 2458.669922 159.091476 9391.220703 170.06044 3373.57373 171.093521 3284.108643 172.107712 27894.376953 174.123474 4337.175293 184.085999 3314.49585 185.092087 2922.38208 186.075668 3834.181396 188.07048 104437.351562 188.087631 3751.572754 188.12645 8856.231445 189.13443 304362.625 198.214371 2607.47583 227.152695 6039.956543 241.008926 2622.895508 245.091492 10830.15332 252.148972 5345.956543 269.175171 7918.755371 270.160095 8272.402344 286.201813 19208.398438 313.165741 5886.796875 314.150177 9951.268555 315.180237 3167.46582 316.165466 3432.821777 331.174988 5290.540527 332.20816 6409.16748 359.170319 6686.305176 376.197266 447432.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346820 PEPMASS=376.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H25N5O4/c19-13(16(24)25)6-3-4-8-21-18(20)23-15(17(26)27)9-11-10-22-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,22H,3-4,6,8-9,19H2,(H,24,25)(H,26,27)(H3,20,21,23)/t13-,15?/m0/s1 INCHIAUX=FKLCJGOXKYMLDQ-CFMCSPIPSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346820 SCANS=3793 56.460732 2572.159424 60.056461 3785.506592 68.966461 2313.09668 72.381233 2488.143311 75.211388 2604.811523 84.081306 51377.203125 84.101677 2402.780518 86.096931 6453.708008 92.552773 3768.5625 95.81089 2800.08252 98.096451 7176.365723 99.092239 4223.690918 101.095284 5992.159668 109.00518 8877.196289 118.065201 4247.818359 126.031464 606411.75 126.102608 25258.03125 127.086838 5260.046387 127.839539 2776.794678 128.117844 16881.658203 130.086243 13984.060547 132.08107 13544.776367 142.086624 6035.817871 144.080795 29517.423828 144.112961 224973.0 145.144547 40694.796875 146.060028 19049.121094 157.144394 6379.421875 158.083511 3209.895508 159.091644 8973.552734 172.107803 28126.451172 174.123047 4616.916016 188.055984 2189.361572 188.070297 111435.984375 188.126678 7525.374512 189.120956 5380.600586 189.134338 332289.1875 225.849915 2569.181885 227.154129 8695.675781 237.861465 2725.553955 245.092117 10114.745117 251.055283 61597.695312 252.148682 6372.109375 269.175873 8990.588867 270.159973 11368.725586 285.103729 3109.112793 286.20224 18379.078125 313.16571 9802.068359 314.149689 8539.635742 331.108002 2714.345947 331.175293 7449.512695 332.209045 7962.887207 359.172394 4202.038086 376.197144 497989.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016346821 PEPMASS=376.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C18H25N5O4/c19-18(20)21-8-4-3-7-14(16(24)25)23-15(17(26)27)9-11-10-22-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-15,22-23H,3-4,7-9H2,(H,24,25)(H,26,27)(H4,19,20,21)/t14-,15?/m0/s1 INCHIAUX=NUAKRWXWCVSPQI-MLCCFXAWSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346821 SCANS=3794 52.421478 2301.453613 53.386421 2053.758789 53.727909 1990.276001 53.968159 2178.763184 60.056271 7923.645508 61.710121 2527.307373 66.443207 2580.166504 84.081383 124939.078125 85.065117 5051.699219 86.071663 7409.796875 86.097031 29252.5 92.552452 5079.016602 94.04776 3824.691406 96.080971 5244.879395 98.096832 19237.201172 99.092003 11658.775391 100.086937 2642.382324 101.095154 8526.323242 102.248596 2508.092773 109.075996 3774.870361 111.092087 8758.558594 118.065239 7392.234863 126.102669 70404.304688 127.086807 15762.804688 128.118286 57307.511719 129.102524 5384.132324 130.086288 34917.386719 132.080627 46465.125 140.037277 3519.0 142.086197 22498.755859 144.080978 75936.679688 144.090607 3800.961426 144.113068 491571.84375 144.12178 9031.091797 145.144669 141626.5625 145.156311 6539.782227 146.059998 62365.265625 146.096344 3475.635254 147.111862 3733.915283 155.081085 6203.935547 156.113098 5176.510254 157.144455 15190.263672 158.083389 11800.301758 159.091766 20779.462891 170.060059 9887.447266 172.093979 5131.958008 172.108002 70994.84375 173.115906 3940.939453 174.123795 9842.887695 184.086533 4666.776855 184.107971 4884.128906 185.091354 7004.28125 186.075806 8099.202148 186.102066 5119.05127 188.07048 311917.75 188.126389 27701.076172 189.13443 771405.5625 215.081619 8217.9375 227.134155 2985.955566 227.153534 19150.246094 244.180954 5763.711914 245.092514 6908.566406 252.149521 14078.616211 269.176117 18355.712891 270.159332 25884.472656 271.144318 6634.862793 286.201691 42283.996094 287.186523 5132.509277 288.169434 8189.524414 296.139984 4246.791504 298.152832 2941.092529 313.164429 18773.195312 314.14975 43426.398438 315.179962 5293.117188 316.166779 9401.759766 330.189819 5933.334473 331.175232 27917.929688 332.207581 33013.921875 334.180573 3257.94751 334.985474 3583.586426 359.170654 9166.789062 376.197327 1284883.125 376.2948 9067.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016346822 PEPMASS=376.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C18H25N5O4/c19-18(20)21-8-4-3-7-14(16(24)25)23-15(17(26)27)9-11-10-22-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-15,22-23H,3-4,7-9H2,(H,24,25)(H,26,27)(H4,19,20,21)/t14-,15?/m0/s1 INCHIAUX=NUAKRWXWCVSPQI-MLCCFXAWSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346822 SCANS=3795 68.146652 2604.927002 71.194946 2048.024902 73.797401 2481.205322 79.780281 2306.710205 84.081421 47696.886719 85.06501 2759.966064 86.096947 8621.803711 92.548813 3072.61792 92.55407 3395.220947 94.04763 2620.973389 96.081718 2255.060547 98.096962 6565.356445 99.092148 6170.844238 101.094841 4962.829102 106.321922 2491.511475 126.102699 27248.828125 128.117828 19622.292969 130.086258 11715.756836 132.08078 8541.849609 134.185333 2516.541016 142.08609 6071.611328 144.080902 26539.703125 144.113052 190724.328125 145.144684 36157.117188 146.059769 25720.074219 146.621338 2546.189209 157.144943 6107.723633 158.083054 3919.73999 158.114166 2458.669922 159.091476 9391.220703 170.06044 3373.57373 171.093521 3284.108643 172.107712 27894.376953 174.123474 4337.175293 184.085999 3314.49585 185.092087 2922.38208 186.075668 3834.181396 188.07048 104437.351562 188.087631 3751.572754 188.12645 8856.231445 189.13443 304362.625 198.214371 2607.47583 227.152695 6039.956543 241.008926 2622.895508 245.091492 10830.15332 252.148972 5345.956543 269.175171 7918.755371 270.160095 8272.402344 286.201813 19208.398438 313.165741 5886.796875 314.150177 9951.268555 315.180237 3167.46582 316.165466 3432.821777 331.174988 5290.540527 332.20816 6409.16748 359.170319 6686.305176 376.197266 447432.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346823 PEPMASS=376.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C18H25N5O4/c19-18(20)21-8-4-3-7-14(16(24)25)23-15(17(26)27)9-11-10-22-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-15,22-23H,3-4,7-9H2,(H,24,25)(H,26,27)(H4,19,20,21)/t14-,15?/m0/s1 INCHIAUX=NUAKRWXWCVSPQI-MLCCFXAWSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346823 SCANS=3796 56.460732 2572.159424 60.056461 3785.506592 68.966461 2313.09668 72.381233 2488.143311 75.211388 2604.811523 84.081306 51377.203125 84.101677 2402.780518 86.096931 6453.708008 92.552773 3768.5625 95.81089 2800.08252 98.096451 7176.365723 99.092239 4223.690918 101.095284 5992.159668 109.00518 8877.196289 118.065201 4247.818359 126.031464 606411.75 126.102608 25258.03125 127.086838 5260.046387 127.839539 2776.794678 128.117844 16881.658203 130.086243 13984.060547 132.08107 13544.776367 142.086624 6035.817871 144.080795 29517.423828 144.112961 224973.0 145.144547 40694.796875 146.060028 19049.121094 157.144394 6379.421875 158.083511 3209.895508 159.091644 8973.552734 172.107803 28126.451172 174.123047 4616.916016 188.055984 2189.361572 188.070297 111435.984375 188.126678 7525.374512 189.120956 5380.600586 189.134338 332289.1875 225.849915 2569.181885 227.154129 8695.675781 237.861465 2725.553955 245.092117 10114.745117 251.055283 61597.695312 252.148682 6372.109375 269.175873 8990.588867 270.159973 11368.725586 285.103729 3109.112793 286.20224 18379.078125 313.16571 9802.068359 314.149689 8539.635742 331.108002 2714.345947 331.175293 7449.512695 332.209045 7962.887207 359.172394 4202.038086 376.197144 497989.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016346824 PEPMASS=385.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-17-6-5-11(8-18(17)24)7-15(19(25)26)22-16(20(27)28)9-12-10-21-14-4-2-1-3-13(12)14/h1-6,8,10,15-16,21-24H,7,9H2,(H,25,26)(H,27,28) INCHIAUX=ULXCEKYOXJAHBK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:4663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346824 SCANS=3797 58.31086 2065.269775 60.41148 1823.969238 62.508671 2113.137695 71.86628 1971.042114 76.614113 1971.383057 86.736794 2383.553467 97.952103 2023.499634 98.174156 2227.781738 118.065529 3041.007568 121.101471 3849.356934 123.262482 2550.054443 132.080765 42674.441406 144.080444 20019.34375 146.059906 83333.765625 146.071381 4848.23877 158.083969 2584.217773 162.054993 7636.793457 170.059784 4613.527344 188.070465 248149.734375 208.060425 23971.144531 254.065536 2966.79541 266.117493 3232.617188 288.61261 2758.778809 322.107727 2889.711426 339.13269 22028.279297 339.345428 3046.591309 385.140106 20517.115234 385.349365 28310.498047 408.111755 2774.56958 END IONS BEGIN IONS TITLE=CCMSLIB00016346825 PEPMASS=385.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-17-6-5-11(8-18(17)24)7-15(19(25)26)22-16(20(27)28)9-12-10-21-14-4-2-1-3-13(12)14/h1-6,8,10,15-16,21-24H,7,9H2,(H,25,26)(H,27,28) INCHIAUX=ULXCEKYOXJAHBK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346825 SCANS=3798 58.617821 2181.676025 59.872791 2020.243042 95.834412 2539.893799 104.67749 2603.427002 111.207657 2519.831787 118.065269 7781.231445 132.070755 3557.934814 132.080673 67103.34375 144.080536 21844.705078 146.059921 132704.65625 152.071106 3678.654541 158.084946 2951.111084 160.076111 2808.787109 162.05545 12446.151367 170.059525 8370.28125 183.905609 2701.572998 188.070435 362914.28125 191.976807 5168.111328 194.491577 2668.636719 208.060516 32939.691406 254.065292 4571.083496 339.134491 20908.40625 385.140381 26962.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016346826 PEPMASS=407.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-17-6-5-11(8-18(17)24)7-15(19(25)26)22-16(20(27)28)9-12-10-21-14-4-2-1-3-13(12)14/h1-6,8,10,15-16,21-24H,7,9H2,(H,25,26)(H,27,28) INCHIAUX=ULXCEKYOXJAHBK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346826 SCANS=3799 52.82708 2077.628906 56.85231 2015.464233 57.24387 1943.50769 58.627689 1974.160645 58.898781 2107.364014 62.923279 2081.602783 66.564178 1971.321655 72.861214 2219.471924 87.590279 2289.44751 97.390053 2168.393799 100.62606 2168.711914 112.712082 2596.581055 123.145813 2300.73877 144.044067 2769.967285 146.060089 7927.263184 158.060043 9169.237305 160.016068 2464.013184 174.054596 2886.520508 182.057144 14560.208984 188.070465 19769.550781 202.04982 6188.508301 204.064941 4584.283203 210.051804 15292.902344 214.046768 5144.648926 220.057968 3661.881836 227.079529 3516.348633 256.84433 2710.581055 276.047729 11671.816406 407.120178 65130.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016346827 PEPMASS=319.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-10(2)7-14(16(20)21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18-19H,7-8H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=YIZARVNPYQWBRP-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346827 SCANS=3800 62.587849 2322.97583 63.881641 2340.467285 66.743607 2253.891113 67.422012 2388.93042 68.049782 3232.881592 71.61216 2210.359863 76.410843 2522.759521 86.060257 12034.902344 88.40387 2420.131836 95.875526 2765.979248 100.075943 5393.755371 102.055237 5234.714844 114.127769 5422.666992 115.053757 3620.134277 116.069977 3947.356934 117.057327 3497.649414 117.070053 8104.5 118.065369 12703.787109 118.086273 18810.375 125.107117 6411.246094 128.061768 5170.825684 128.070663 79222.625 130.055725 4184.652344 130.064987 56369.082031 131.021179 2552.463135 131.072571 3869.587158 132.080627 38626.382812 143.073242 8502.606445 144.036316 3897.270264 144.050308 8290.120117 144.056992 28045.464844 144.061859 20840.970703 144.080612 3672135.25 144.099472 21765.390625 144.104172 26455.908203 144.11087 9243.411133 145.083954 25037.279297 146.080963 168499.296875 146.092865 6746.786133 156.08046 3264.749268 158.082367 14653.155273 158.096603 12749.936523 159.066956 9066.394531 159.099823 4438.960938 160.076233 4097.945801 160.096954 8509.378906 162.091171 5242.560547 170.096054 10475.024414 172.111923 10180.875977 174.091034 130426.523438 176.092682 4436.98877 187.122482 5691.374512 188.074356 6734.079102 188.091537 152174.640625 188.126465 5393.647949 190.085983 8442.041016 193.103836 3308.293213 216.101379 5744.678711 230.11911 3453.599854 259.12326 56471.652344 259.145325 38345.964844 271.283508 6175.975586 274.216003 4513.42627 275.173737 9663.884766 275.204651 3431.727051 286.025574 3223.414062 287.117798 5394.034668 301.156219 5319.812012 319.167023 172873.21875 319.269501 6107.665527 319.301941 24610.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016346828 PEPMASS=319.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-10(2)7-14(16(20)21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18-19H,7-8H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=YIZARVNPYQWBRP-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:4641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346828 SCANS=3801 57.492008 2489.060303 74.487999 1938.27002 81.070618 2462.28418 82.836998 2121.79126 86.023552 2742.337158 92.55323 6806.875488 95.085907 3690.178955 116.484657 2091.337646 118.065613 12407.55957 121.101181 2781.953369 130.064789 5280.268555 132.029175 19848.0625 132.08078 88796.164062 144.044281 5226.885254 144.080795 35360.8125 146.059967 177609.375 146.069336 2378.124023 154.762283 2720.825928 158.060654 3745.912354 158.084091 11911.069336 163.111618 2495.879395 170.059799 9736.34375 174.055267 6032.876465 188.070465 490980.75 189.091034 7265.66748 202.05011 6522.175781 216.073471 2483.549072 219.1745 2426.245605 221.132629 2453.659424 227.152939 3375.922363 238.188995 3236.093018 256.132904 4419.594727 273.102539 6940.051758 273.159454 51343.621094 283.207306 4453.144531 284.195038 2772.835693 319.164185 39058.144531 319.223511 4009.239746 END IONS BEGIN IONS TITLE=CCMSLIB00016346829 PEPMASS=341.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-10(2)7-14(16(20)21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18-19H,7-8H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=YIZARVNPYQWBRP-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346829 SCANS=3802 54.4216 1675.176025 56.451591 1849.425293 72.044609 2257.683838 76.051064 6319.373047 82.899696 2026.154297 92.552254 4026.364746 111.3694 1975.443848 116.082108 5132.027832 118.050011 21703.515625 126.843246 2172.142334 128.157974 2210.094238 132.080643 9817.789062 137.059402 3885.901123 144.080994 5353.013184 146.059982 8191.555176 160.071518 67077.53125 164.070435 5331.791992 174.091507 4559.17334 188.070038 13072.586914 210.074463 3309.993652 220.096527 34714.757812 284.399841 2445.880371 295.136658 2615.434082 341.145905 44249.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016346830 PEPMASS=327.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O5S/c1-16(6-7-22(19,20)21)13(14(17)18)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,17,18)(H,19,20,21) INCHIAUX=XFAIPMQFJOWJAF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346830 SCANS=3803 57.268181 4414.898438 91.054703 6503.327148 92.551003 8165.545898 97.175339 5426.052734 103.395203 5415.169922 114.055206 40966.890625 115.055206 12944.197266 117.057083 8417.640625 118.065247 123925.3125 118.073143 3494.959229 132.07074 6405.458984 132.080765 183660.015625 138.02179 14552.923828 140.037521 70799.546875 141.524445 5982.091797 142.064667 24445.277344 143.072708 27781.396484 144.044632 14355.894531 144.080673 376125.53125 144.092285 13264.597656 146.059875 2292525.5 150.021896 16349.532227 152.037262 14072.863281 160.075546 28375.185547 170.05986 159550.421875 172.100189 8012.941895 177.80481 6285.273438 178.015533 6384.782227 187.992767 8435.367188 188.015106 8659.737305 188.025192 16156.62793 188.035507 46735.511719 188.042435 43724.484375 188.070404 6920667.0 188.098663 31195.814453 188.10585 50989.378906 188.115372 15114.982422 196.027191 1132075.125 224.044739 5082.826172 281.095032 73449.117188 327.060791 11100.206055 327.10025 294144.0625 327.159271 7022.565918 END IONS BEGIN IONS TITLE=CCMSLIB00016346831 PEPMASS=349.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O5S/c1-16(6-7-22(19,20)21)13(14(17)18)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,17,18)(H,19,20,21) INCHIAUX=XFAIPMQFJOWJAF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346831 SCANS=3804 57.031239 2189.99707 60.218719 1973.939575 66.511223 2327.394287 69.204163 2203.142334 69.879204 2271.056152 83.845749 2480.5625 90.852249 2017.160767 92.552299 4417.872559 103.464653 1901.919678 115.332283 2171.826904 118.065308 3559.803955 130.065155 41983.550781 130.977432 2855.835938 132.080658 10866.657227 135.873535 2724.314209 144.080765 15813.728516 146.05986 59816.066406 158.045166 2609.929199 158.096176 3774.86499 158.940964 2277.923096 160.075241 4476.60791 162.019348 164172.859375 165.437347 2156.470459 170.060074 3662.904053 170.09729 3745.512451 172.099915 7113.548828 174.019272 21200.703125 174.090652 5086.992676 175.094574 3096.046387 182.057388 3328.524658 188.052948 2888.695068 188.070435 173017.28125 188.087723 5419.803711 197.107193 3028.029297 199.122925 3391.737793 218.009094 14910.958984 220.097366 2883.458984 243.11319 3279.449951 289.11795 6852.069824 303.077118 89064.4375 303.133148 6888.525391 349.082306 77365.578125 349.140747 4115.79541 END IONS BEGIN IONS TITLE=CCMSLIB00016346832 PEPMASS=344.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O5S/c1-16(6-7-22(19,20)21)13(14(17)18)8-10-9-15-12-5-3-2-4-11(10)12/h2-5,9,13,15H,6-8H2,1H3,(H,17,18)(H,19,20,21) INCHIAUX=XFAIPMQFJOWJAF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346832 SCANS=3805 53.544392 1776.865356 56.766651 1661.031494 71.835243 1911.388672 74.381432 2114.94458 92.549881 2554.276123 118.064636 2481.72583 132.080597 4406.594238 133.085739 2776.514893 144.080612 8888.608398 146.059967 41906.054688 188.05304 6281.65918 188.070419 229071.96875 192.945572 2330.162109 196.027298 31262.810547 281.094666 2573.029785 300.084869 6393.380859 303.077087 19790.728516 327.100433 44668.097656 327.204193 2640.548584 344.143219 3564.351318 END IONS BEGIN IONS TITLE=CCMSLIB00016346833 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c1-9(25-10(2)20)15(17(23)24)19-14(16(21)22)7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8-9,14-15,18-19H,7H2,1-2H3,(H,21,22)(H,23,24)/t9-,14?,15+/m1/s1 INCHIAUX=FZAOSZRNJJQWSF-OHRKYMRTSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346833 SCANS=3806 51.353149 2138.013428 55.59531 2155.383545 65.501427 2065.311523 70.065727 10019.207031 74.06665 2256.243652 80.04763 3288.088135 82.866226 2123.785889 83.770554 2207.815674 92.548477 10542.90332 92.555023 9644.383789 111.583817 3565.368652 117.071136 2054.518066 118.065262 8706.067383 130.050262 3476.131104 130.065018 20731.789062 130.977188 10980.152344 132.080795 16448.240234 144.080841 26842.96875 146.059921 114541.960938 154.331299 2711.506348 158.044601 4564.619629 158.084213 2717.75708 158.096512 6776.448242 162.019333 560106.0 165.203247 2514.721191 166.063431 3272.430176 168.080475 3596.9646 170.059998 6084.018066 170.095932 3044.936279 172.099625 15817.27832 172.11235 2575.996338 173.108261 2906.186035 174.019379 79706.296875 180.029175 3265.892578 182.057648 5573.202148 187.121735 2634.314697 188.052994 5915.333984 188.070404 280373.9375 195.088867 4499.452148 199.122681 12679.963867 218.009262 50789.273438 220.026123 3145.687256 243.111786 4954.153809 289.117889 10136.200195 296.679779 2548.189941 303.076874 282136.125 303.133698 8946.255859 349.082214 236511.890625 349.130676 4734.143066 349.142212 5257.762695 354.963226 3289.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016346834 PEPMASS=407.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C19H22N2O8/c22-16(23)5-6-17(24)29-8-7-14(18(25)26)21-15(19(27)28)9-11-10-20-13-4-2-1-3-12(11)13/h1-4,10,14-15,20-21H,5-9H2,(H,22,23)(H,25,26)(H,27,28)/t14-,15?/m0/s1 INCHIAUX=RWSUDIRNWLTQGM-MLCCFXAWSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346834 SCANS=3807 61.9916 2681.105713 69.845016 2085.494385 92.554237 2698.714355 102.05513 4062.259766 118.065208 3663.256348 130.064697 6276.878418 132.029037 3888.578369 132.080887 30867.490234 140.705811 2153.416016 142.065582 2433.580566 144.080826 11185.757812 144.926361 2454.504639 146.048538 5310.194336 146.059906 91162.695312 158.044693 8539.520508 158.059692 7176.37207 158.083527 6170.347656 170.06044 6024.816406 174.055389 3327.012695 176.054825 7278.348633 188.070404 269045.625 191.976624 16281.112305 202.050308 4578.931641 204.065063 6667.382324 220.081345 9423.899414 243.112228 12613.447266 261.122528 2943.825439 276.070953 4847.498535 277.466095 2526.462646 289.118774 4680.260254 307.130676 3236.141846 326.403687 2808.995117 330.49176 2692.21875 338.983887 4021.599121 360.964325 6889.665039 361.138519 19653.388672 407.145325 27766.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016346835 PEPMASS=309.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1ccccc1 INCHI=InChI=1S/C19H20N2O2/c22-19(23)18(20-11-10-14-6-2-1-3-7-14)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23) INCHIAUX=NJYNFHUFVYGEOI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346835 SCANS=3808 50.01421 8462.649414 50.016159 15175.99707 51.024158 49283.789062 52.01939 8127.991699 52.031719 9748.62207 52.610451 5426.361816 53.039631 10884.78125 54.034882 10525.167969 57.61412 5471.442871 59.353569 6188.309082 59.361759 5538.816895 62.015949 6990.819824 63.02404 38169.957031 64.031891 8765.80957 65.036308 10370.942383 65.03968 33418.878906 74.096992 25647.675781 75.024002 10270.972656 76.031929 6035.654785 77.039467 89264.757812 77.288307 16804.878906 78.046707 8264.376953 79.054802 80590.625 88.112823 11425.742188 89.038673 57416.773438 90.047157 31418.980469 91.054413 121493.0625 92.549858 20248.966797 93.057228 12435.325195 95.04953 31210.300781 102.047287 14164.780273 103.054222 91915.015625 105.039146 9399.960938 105.042412 10489.125977 105.051163 27978.826172 105.055313 96556.03125 105.058487 56344.832031 105.07016 13588982.0 105.081863 90066.539062 105.084793 94953.429688 105.08918 32850.765625 105.093613 20682.570312 115.053963 249162.625 116.048927 16271.791992 117.057152 417581.0 117.069878 124038.242188 118.058678 44429.835938 118.065201 2433943.0 120.081787 16565.451172 122.096413 892921.1875 127.053009 14038.378906 128.047638 11718.348633 130.065247 211978.84375 131.073349 42390.847656 131.347015 37943.382812 131.881577 16479.828125 132.019211 18869.464844 132.036957 64256.0625 132.041321 52741.214844 132.048187 71811.507812 132.053864 146381.3125 132.059814 479942.40625 132.06456 340264.40625 132.080643 67096924.0 132.097198 416953.53125 132.101242 476451.375 132.107391 170105.921875 132.11348 87558.65625 132.118698 53258.308594 132.126389 26603.203125 132.129379 26526.1875 132.136337 25238.210938 132.187317 10154.882812 132.81955 28667.460938 133.06543 18700.640625 134.096451 143556.703125 142.064835 338273.71875 143.072418 256952.265625 144.044312 224859.046875 144.080582 4994014.5 145.065247 23415.53125 146.009476 25517.923828 146.013214 19965.25 146.021851 31173.802734 146.028595 54369.269531 146.035706 196100.0 146.040588 158764.109375 146.059799 26490340.0 146.079025 134203.578125 146.083939 193076.296875 146.091003 68449.914062 146.097702 39510.371094 146.104355 16043.306641 158.08432 25988.568359 159.092819 38889.769531 160.075211 304089.5625 170.059738 1302876.0 178.054108 36559.539062 178.085983 6660147.5 180.101212 57964.847656 186.824768 14948.635742 187.99704 30180.179688 188.003479 28318.304688 188.024643 76199.140625 188.034698 227906.640625 188.042725 166734.328125 188.070312 37594636.0 188.105881 223830.578125 188.115952 95411.765625 188.125992 48593.589844 188.135345 32620.316406 188.185333 16762.652344 189.326294 21528.085938 232.113251 25232.962891 246.126282 24445.085938 250.121979 24198.693359 263.153717 1185933.75 274.119171 14161.554688 292.132446 79712.96875 309.158905 6372887.0 309.233459 38148.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016346836 PEPMASS=309.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1ccccc1 INCHI=InChI=1S/C19H20N2O2/c22-19(23)18(20-11-10-14-6-2-1-3-7-14)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23) INCHIAUX=NJYNFHUFVYGEOI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346836 SCANS=3809 50.016361 19006.671875 51.021931 14714.475586 51.02396 15752.84668 59.868309 12857.5625 61.981739 12245.048828 63.024132 20179.330078 70.134193 13424.954102 74.305328 15450.634766 77.039291 39582.167969 79.054817 42576.867188 89.039108 30889.474609 91.055023 55999.21875 91.56263 21122.445312 92.551369 24440.855469 96.119751 15509.866211 98.060753 16613.537109 103.054848 22097.646484 105.07019 6100875.0 105.084427 37456.171875 115.053932 112460.453125 117.05703 138704.21875 117.070267 41164.664062 118.056679 38179.535156 118.065239 916218.6875 122.096458 643085.625 122.103279 13429.234375 130.065414 101528.59375 131.07312 30901.785156 132.041901 62097.554688 132.053955 81780.6875 132.059921 237674.484375 132.064133 155495.90625 132.08075 35581104.0 132.097061 215861.5625 132.10144 244319.78125 132.107285 100590.945312 132.113174 48965.3125 132.125061 34034.953125 134.08551 26072.220703 134.096283 750821.75 140.070023 26950.083984 142.064758 183083.75 142.073059 18031.560547 143.072357 164843.046875 143.081818 14642.0625 144.044403 91978.070312 144.080658 3336472.25 146.035721 75782.953125 146.059891 13350037.0 146.078644 83965.601562 146.08403 70152.492188 146.09758 32035.8125 146.111389 25849.261719 148.075821 107827.882812 149.059219 26016.470703 150.091324 32748.675781 152.751404 19309.115234 158.084747 28168.251953 159.091354 27490.148438 160.075592 305253.125 161.078537 24763.021484 170.059845 763266.4375 170.074554 30962.503906 178.086029 8580170.0 178.118134 48014.402344 180.10202 70404.9375 187.143509 21441.09375 188.005066 45729.417969 188.02504 75375.046875 188.03508 228773.96875 188.043076 132479.46875 188.070389 31645930.0 188.098404 210115.5 188.105423 221787.015625 188.115875 71071.21875 188.12619 53798.644531 188.146622 50362.867188 215.11795 54269.234375 232.112579 25533.089844 246.127167 30955.880859 263.153809 1268217.5 264.792725 19228.96875 291.148224 41064.105469 292.133453 118778.460938 309.159149 7713560.5 309.232056 51879.265625 319.517853 17441.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016346837 PEPMASS=331.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1ccccc1 INCHI=InChI=1S/C19H20N2O2/c22-19(23)18(20-11-10-14-6-2-1-3-7-14)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23) INCHIAUX=NJYNFHUFVYGEOI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346837 SCANS=3810 63.87574 2009.264404 70.065659 2589.187256 78.29438 2431.196045 80.655602 2207.599121 92.552917 9909.970703 100.729286 2778.371826 105.070038 17802.347656 122.096581 21463.808594 126.782021 2273.467285 130.064728 4517.534668 133.600143 3063.88623 138.102036 6379.045898 144.080444 60814.183594 145.084137 6623.537109 156.078232 247316.09375 160.075714 6011.691406 161.107742 2749.542725 165.275955 2452.172852 171.091217 10405.766602 171.112854 3720.352539 173.355667 2677.433838 174.089249 124223.273438 175.095825 5417.314453 182.044785 2794.904785 182.057449 145382.609375 183.165573 3560.845459 188.117523 6445.755859 200.029434 7454.416504 200.067993 922757.8125 200.106674 7277.430664 202.133575 23291.978516 210.052231 128345.421875 220.079346 3457.960449 263.152008 3315.940186 269.071106 3005.420898 271.086182 51290.792969 272.093964 33485.300781 313.131256 8626.054688 331.061401 3582.395508 331.073303 3789.232666 331.108734 41980.816406 331.140991 1097702.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346838 PEPMASS=364.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H21N3O3/c25-15-5-6-19-17(10-15)13(11-23-19)7-8-22-20(21(26)27)9-14-12-24-18-4-2-1-3-16(14)18/h1-6,10-12,20,22-25H,7-9H2,(H,26,27) INCHIAUX=HPPVXVLOFDPNGH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346838 SCANS=3811 66.791267 2088.597168 72.044884 8720.93457 76.05114 25771.085938 80.254547 2358.164307 90.474136 2128.649414 90.825081 2119.552246 92.553192 3273.757812 93.952461 2357.672607 95.398697 2369.031738 114.055153 7593.325684 116.081779 16522.205078 118.050034 69094.179688 118.065338 2297.63501 130.065155 9705.524414 144.079895 6917.928223 146.059845 29811.265625 150.054764 9094.007812 151.095825 2713.235107 156.080231 5481.172852 158.0439 2307.465332 159.088455 3426.610352 160.057556 4759.677734 160.071411 267561.21875 160.746811 2827.153564 170.096268 18743.525391 170.345032 2257.398193 174.091919 4759.884766 177.097824 50615.269531 188.057037 1609.605103 188.070282 64792.273438 199.123199 3331.445801 217.692413 2462.593262 233.086761 3027.077393 243.11232 56068.101562 263.90152 2621.727051 265.097046 2660.809326 289.116913 3958.741455 318.156128 7381.687012 364.160645 113523.296875 364.367584 4192.087402 END IONS BEGIN IONS TITLE=CCMSLIB00016346839 PEPMASS=386.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H21N3O3/c25-15-5-6-19-17(10-15)13(11-23-19)7-8-22-20(21(26)27)9-14-12-24-18-4-2-1-3-16(14)18/h1-6,10-12,20,22-25H,7-9H2,(H,26,27) INCHIAUX=HPPVXVLOFDPNGH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346839 SCANS=3812 60.30574 3833.668945 70.311188 3988.929932 78.249619 4799.64502 79.266388 4638.71582 86.060654 7968.901855 87.044403 22343.148438 92.548912 7477.972656 92.553963 11503.129883 96.005981 76786.078125 96.535141 8766.371094 104.07093 114079.03125 118.971741 16590.697266 126.675087 4463.888672 132.080566 15474.388672 144.080673 474982.21875 149.986526 4901.711914 152.03743 428425.65625 152.050232 8351.102539 160.075439 83141.804688 166.063522 28855.554688 182.057419 675495.25 195.088898 11813.389648 199.064682 7507.372559 199.083878 257047.375 200.068359 7999.188965 209.068634 21908.03125 209.951599 4967.827637 210.052292 593118.75 210.711823 5528.686035 211.083908 702495.25 215.066818 5386.890137 222.052078 11058.243164 226.047852 15028.94043 227.078873 170994.90625 227.096146 4144.086914 229.071274 12075.651367 229.094528 308037.25 237.063843 9351.725586 239.078598 56203.941406 250.044617 215195.359375 252.110535 15264.037109 255.073532 887330.5 256.079895 23785.960938 275.140289 6361.109863 283.110626 429316.28125 304.774139 5028.167969 340.141479 21720.595703 342.158112 17872.578125 368.137085 37518.410156 386.042999 16334.644531 386.066986 15053.211914 386.146729 2791234.25 386.249054 17238.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016346840 PEPMASS=313.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCS(=O)(=O)O INCHI=InChI=1S/C13H16N2O5S/c16-13(17)12(14-5-6-21(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H,18,19,20) INCHIAUX=JEEPSMIBNOIVIN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346840 SCANS=3813 60.20182 6700.765137 84.98439 7009.233398 91.143066 6517.947754 92.553078 27361.654297 93.564346 6125.824707 108.995743 24389.525391 115.054771 19798.542969 117.057587 18153.818359 117.07019 12899.001953 118.065262 245615.640625 126.031303 16881.271484 130.065063 54530.371094 132.060104 9642.875977 132.080719 1639222.875 136.006149 63447.308594 136.015717 20897.373047 138.031479 15651.878906 142.064972 37189.1875 143.072342 45469.285156 144.044144 23875.386719 144.080643 643114.0625 146.05986 3528859.5 146.083527 17670.818359 158.083771 95744.945312 160.075546 60245.367188 170.059799 222618.578125 182.008621 166125.296875 182.023346 49247.570312 187.986099 8657.510742 188.034973 65286.925781 188.042099 37521.664062 188.070374 8992945.0 188.098236 69101.953125 188.105331 66681.710938 188.115402 23038.353516 188.12532 10728.069336 189.3255 7550.838379 249.079178 35439.882812 267.081299 739207.5625 267.133301 6801.85791 313.085541 612531.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346841 PEPMASS=335.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCS(=O)(=O)O INCHI=InChI=1S/C13H16N2O5S/c16-13(17)12(14-5-6-21(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H,18,19,20) INCHIAUX=JEEPSMIBNOIVIN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346841 SCANS=3814 61.048 1770.174438 61.504749 1754.831177 72.200211 1901.318604 82.115753 1908.232788 89.426842 2311.640381 92.553574 5810.802734 130.065567 9185.804688 144.081024 10220.569336 145.084686 4524.411133 146.060059 18393.619141 148.00354 105181.210938 148.013687 13682.185547 151.862534 2974.534912 158.083466 4454.043945 160.004074 7227.262207 160.151138 2175.005127 161.684448 2175.508545 174.091583 7322.061523 175.094772 7400.563965 182.058075 6971.984863 188.070312 29184.988281 203.978104 1512.081909 203.993484 118258.757812 204.064148 2546.014893 204.121887 2885.212158 210.052734 10367.287109 271.059326 7427.157715 289.061218 313548.75 335.067383 150599.46875 335.192413 7374.402344 335.275085 4286.155762 335.31073 3272.283691 END IONS BEGIN IONS TITLE=CCMSLIB00016346842 PEPMASS=330.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCS(=O)(=O)O INCHI=InChI=1S/C13H16N2O5S/c16-13(17)12(14-5-6-21(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H,18,19,20) INCHIAUX=JEEPSMIBNOIVIN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346842 SCANS=3815 60.750469 1806.249268 65.353401 1830.874878 70.824112 1791.139648 73.308853 2087.482422 78.249397 1766.902222 84.081177 8565.046875 92.552994 2897.498535 107.319977 2128.038818 118.065376 2412.907227 126.102531 6998.731934 130.065125 3308.446045 132.080627 30111.460938 144.080399 10482.780273 146.059921 50192.574219 156.647446 2167.33374 159.09259 2193.76709 170.059845 3881.75708 182.011093 2567.061279 188.052689 5169.643066 188.070435 219460.828125 227.15419 4177.728516 267.080109 11762.480469 286.202271 5621.289551 313.084656 66480.234375 327.512543 2563.104492 330.092987 6989.808105 330.159546 33330.140625 330.222107 3501.547852 END IONS BEGIN IONS TITLE=CCMSLIB00016346843 PEPMASS=348.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H21N3O2/c25-21(26)20(11-15-13-24-19-8-4-2-6-17(15)19)22-10-9-14-12-23-18-7-3-1-5-16(14)18/h1-8,12-13,20,22-24H,9-11H2,(H,25,26) INCHIAUX=BKOUMCUXZXDSJI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346843 SCANS=3816 54.2901 79770.734375 62.86063 58787.132812 68.872597 58221.449219 70.342957 62631.101562 74.097618 58733.972656 77.125267 58880.847656 92.552719 234698.34375 115.054108 69967.164062 117.057579 138926.828125 117.069901 359203.65625 118.065323 728396.875 130.064789 258317.5 132.080795 5421749.5 132.088638 82294.664062 143.072784 293507.8125 143.247238 70185.953125 144.043762 169669.234375 144.050262 236627.859375 144.057053 701464.1875 144.061798 458871.6875 144.08075 114517800.0 144.099472 835957.25 144.104202 1004373.5 144.110779 307418.28125 144.124146 101412.867188 145.075943 7181728.0 145.084778 133206.609375 146.059967 2928469.0 146.096146 83968.078125 156.079926 145688.796875 161.107513 512292.96875 170.060104 195022.15625 171.091843 607594.25 173.107269 8316654.0 174.090012 79285.773438 175.097534 225717.40625 176.101196 188995.171875 188.070526 8469983.0 205.097275 191627.75 217.097 6292065.5 302.162842 146156.96875 331.144318 77015.703125 348.170044 8189596.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346844 PEPMASS=348.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H21N3O2/c25-21(26)20(11-15-13-24-19-8-4-2-6-17(15)19)22-10-9-14-12-23-18-7-3-1-5-16(14)18/h1-8,12-13,20,22-24H,9-11H2,(H,25,26) INCHIAUX=BKOUMCUXZXDSJI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:2706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346844 SCANS=3817 69.48896 2124.194824 79.506523 1841.443726 130.065384 3005.415283 144.080368 10249.913086 174.09111 14576.609375 195.637573 2408.446777 217.135849 2266.416748 264.675262 2489.126221 295.224762 2771.046387 316.35611 2393.852539 348.107025 3909.469238 348.328064 2922.153076 END IONS BEGIN IONS TITLE=CCMSLIB00016346845 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1ccc(O)cc1 INCHI=InChI=1S/C19H20N2O3/c22-15-7-5-13(6-8-15)9-10-20-18(19(23)24)11-14-12-21-17-4-2-1-3-16(14)17/h1-8,12,18,20-22H,9-11H2,(H,23,24) INCHIAUX=HUCCOTNALIIXHK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch2_P2_E9.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346845 SCANS=3818 65.03949 5092.696289 91.054817 17301.439453 92.550728 8680.302734 93.070679 26432.169922 95.049652 6785.174316 103.05442 10841.03418 105.070107 62143.992188 109.191673 4538.4375 115.054497 8478.662109 117.057823 14841.744141 118.065163 73406.507812 121.064934 1563825.0 124.086617 5508.633301 130.065277 21371.582031 132.060333 12939.494141 132.08078 2051100.375 132.125153 5108.754395 135.044342 6250.687988 138.091553 27678.462891 142.064987 13052.165039 143.072937 10408.045898 144.044479 7030.438965 144.072266 3521.176514 144.080643 181688.859375 146.059967 951211.625 148.066498 7796.635254 148.075577 395163.6875 150.091629 26819.505859 158.060257 26339.580078 158.083694 290363.59375 159.091904 39363.496094 160.075623 20603.613281 162.054535 6502.265137 170.059906 59186.804688 174.091034 13034.512695 186.090805 6120.056152 188.035492 19652.916016 188.043747 12104.027344 188.07045 2549369.0 188.105438 16088.225586 194.081146 568282.75 205.096954 107640.742188 220.111633 12741.386719 251.545166 5188.597168 253.144348 15440.360352 254.147903 43179.347656 263.153992 258553.671875 279.118256 6884.869141 279.148926 144577.046875 307.138336 4931.394531 308.126556 7383.322754 325.154114 881956.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016346846 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-12(2,11(14)15)13-9-8-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15) INCHIAUX=SMGIRFXPJJRNIO-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346846 SCANS=3819 55.30867 10038.374023 59.18634 9809.455078 68.724327 9904.704102 69.738892 10256.508789 79.055023 13005.875977 80.209503 11423.302734 84.015587 10158.335938 86.055519 15540.429688 86.060272 55508.320312 87.044594 612152.75 87.675217 10000.652344 90.564713 10148.723633 92.549583 18643.972656 98.060677 27157.4375 103.054749 19692.369141 105.070198 3212481.0 116.070976 55668.277344 122.096573 284390.125 125.85968 11217.168945 136.723907 11645.417969 162.12764 28977.179688 190.122406 575936.75 194.119827 13503.053711 208.132965 4573917.5 208.173813 39029.675781 212.35994 11858.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016346847 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-12(2,11(14)15)13-9-8-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15) INCHIAUX=SMGIRFXPJJRNIO-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346847 SCANS=3820 51.53072 1741.05481 56.23193 1929.413574 58.066059 4350.77832 58.09108 1797.927856 60.21925 2419.476807 71.497437 2250.347412 75.026894 2116.634033 76.331253 2039.278687 78.219307 1934.491333 79.055099 5179.779297 85.994034 2053.36792 86.060463 5063.635254 87.044563 49280.914062 91.054657 9403.585938 92.058167 8415.591797 92.548759 3252.447021 92.554123 3884.753174 94.836197 1978.660034 97.076401 3796.240967 103.054527 3671.316895 105.070213 741030.5625 105.077782 5484.069336 107.049828 2646.197266 109.07605 3391.473389 110.443069 2170.744629 113.522713 2408.541504 116.053253 2477.046143 116.070831 3438.250244 122.096619 20856.646484 124.158043 2185.309082 129.069717 4253.58252 130.073013 3684.113281 132.50029 1955.674194 139.944199 2024.043457 146.096817 2596.990723 148.111847 3942.544434 162.127518 229400.4375 162.147339 3528.893066 163.055801 5832.73877 190.122498 45329.773438 190.138763 1783.053467 208.080338 3638.022217 208.116959 35615.679688 208.13298 711768.625 208.167694 33684.046875 208.183441 11225.770508 END IONS BEGIN IONS TITLE=CCMSLIB00016346848 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-12(2,11(14)15)13-9-8-10-6-4-3-5-7-10/h3-7,13H,8-9H2,1-2H3,(H,14,15) INCHIAUX=SMGIRFXPJJRNIO-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346848 SCANS=3821 52.847431 2677.992676 58.06601 7275.843262 60.099239 2508.423828 72.081772 3389.758301 75.946991 3050.693848 77.039658 4292.651367 79.054932 6811.19873 84.081398 4741.285645 84.884438 3715.908691 85.39875 2724.091797 90.678917 3101.983154 91.055367 3356.820068 92.553757 9822.700195 96.518066 3773.750732 103.054947 4159.04541 105.070251 993942.0 107.049667 3813.568848 116.070534 5931.691406 137.059769 26727.644531 161.55867 3487.31543 161.681747 3416.720215 162.127563 456448.46875 190.122223 12902.604492 208.079468 4801.512207 208.133041 785050.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346849 PEPMASS=234.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCCc2ccccc2)CCCC1 INCHI=InChI=1S/C14H19NO2/c16-13(17)14(9-4-5-10-14)15-11-8-12-6-2-1-3-7-12/h1-3,6-7,15H,4-5,8-11H2,(H,16,17) INCHIAUX=VHLNCSPHQOZYBH-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346849 SCANS=3822 51.142101 273762.28125 54.536541 311175.21875 54.71944 281479.0625 58.385632 281386.46875 59.623119 268184.71875 62.42886 315761.25 67.996094 325681.15625 75.10025 288075.125 76.432312 335413.03125 79.054771 508687.28125 84.081337 2653822.25 89.510483 330255.53125 92.550598 915116.9375 103.054771 663179.625 105.070221 83104072.0 112.35553 318365.5625 113.60376 321818.0 117.029266 327599.0625 119.451729 324109.75 122.097061 635692.625 166.123352 350431.03125 175.269424 338298.34375 188.108444 843973.25 188.143234 128826376.0 210.665512 352976.03125 216.138214 480788.875 234.14859 136119552.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346850 PEPMASS=182.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCCc1ccccc1 INCHI=InChI=1S/C10H15NS/c12-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2 INCHIAUX=SWQCRWGJYVDLAO-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346850 SCANS=3823 53.025471 24607.847656 54.59285 27896.779297 58.910568 24817.076172 61.011501 1126109.375 62.97958 30088.341797 79.054779 35046.636719 86.096817 41066.15625 92.55088 86423.75 93.569298 29299.09375 96.05471 32861.273438 97.07634 50114.53125 97.976929 30478.53125 103.05513 39277.183594 105.070221 12654687.0 105.084511 71829.148438 106.073547 473990.34375 107.076797 433149.53125 109.076057 43916.15625 122.083542 49532.589844 122.096527 2884307.5 148.111893 138780.375 155.681427 27214.060547 165.072906 32216.570312 182.099686 3586695.25 182.14447 1706089.875 182.16423 223142.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016346851 PEPMASS=182.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCCc1ccccc1 INCHI=InChI=1S/C10H15NS/c12-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2 INCHIAUX=SWQCRWGJYVDLAO-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346851 SCANS=3824 61.01149 1955821.0 61.21801 136743.84375 62.97282 121140.820312 71.781937 127265.0625 92.551949 584171.6875 99.97554 138441.9375 105.070183 21721344.0 122.096489 4817468.5 127.778748 152313.640625 148.111984 139183.9375 159.432892 169737.78125 165.854202 131637.6875 166.313843 160778.65625 169.431595 133035.890625 182.099564 6455475.0 182.144272 363693.21875 182.164413 222340.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346852 PEPMASS=226.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCCc1ccccc1 INCHI=InChI=1S/C11H15NO2S/c13-11(14)10(8-15)12-7-6-9-4-2-1-3-5-9/h1-5,10,12,15H,6-8H2,(H,13,14) INCHIAUX=TZUOMPROKVAFNT-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346852 SCANS=3825 50.016079 6328.458984 51.023918 12704.587891 53.039532 4509.717285 56.52166 7800.087402 58.99585 39024.09375 63.023869 7618.158203 73.109413 3700.98291 76.022308 13561.120117 77.038971 35320.554688 78.046516 4420.818359 79.054832 56059.601562 86.985069 5674.415039 86.990479 120665.75 88.022087 13348.857422 91.050087 2581.170654 91.054764 185925.78125 95.04969 24396.236328 103.054558 56837.328125 105.000961 139604.5 105.043251 8496.664062 105.051132 31044.326172 105.055496 76730.523438 105.058502 68437.148438 105.070236 13074438.0 105.081589 74608.804688 105.084976 94412.828125 105.089127 30137.601562 105.093353 18692.390625 105.101898 8490.558594 122.096558 635122.1875 122.10331 11956.561523 124.943497 4631.771973 129.069809 23164.359375 134.026794 30938.652344 134.085938 5171.884277 134.096344 184819.796875 135.026489 5109.458984 135.044357 4805.050293 137.041626 13555.632812 146.085342 9021.135742 146.096436 129321.039062 154.068497 7883.36377 163.057114 59867.550781 180.083939 1218361.375 192.1017 68003.296875 209.062485 42312.566406 209.132767 6174.54834 226.043121 21650.076172 226.052063 14416.479492 226.089386 3332663.5 226.125092 13511.146484 226.137711 25553.912109 226.158646 885553.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346853 PEPMASS=179.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCCc1ccccc1 INCHI=InChI=1S/C11H18N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10,12H2 INCHIAUX=YFQPICDSUBYACX-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346853 SCANS=3826 51.598591 18988.746094 54.11134 18332.226562 57.243488 23595.398438 57.889198 17584.369141 58.063068 42220.128906 58.066002 1018710.9375 58.77792 20994.488281 63.21817 19307.548828 63.745911 22010.066406 64.934731 24016.96875 70.065697 61037.832031 71.458946 20423.947266 92.554527 27441.751953 105.070236 2023500.125 105.080559 32673.017578 110.67588 18749.619141 122.096573 99873.359375 128.767166 22152.939453 134.085968 27966.167969 134.09642 863595.4375 162.099243 96470.21875 162.127594 15681372.0 162.155838 94945.898438 179.154144 8008442.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346854 PEPMASS=307.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CCc1ccccc1 INCHI=InChI=1S/C16H26N4O2/c1-18-16(19-11-6-9-14(17)15(21)22)20(2)12-10-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12,17H2,1-2H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=RUPGOAUBAIECLL-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346854 SCANS=3827 58.48518 225292.953125 68.891739 257112.03125 70.065887 5453244.5 70.251534 243192.984375 70.903633 276798.46875 71.061211 1700006.125 72.04493 281749.59375 72.081253 1296576.0 72.084686 294795.0 75.743843 285620.625 76.802254 300145.3125 84.081467 1830015.125 88.087486 25242184.0 88.092598 396554.5625 92.550491 1224638.25 97.076286 1045071.125 98.060463 512129.84375 105.070221 24427972.0 105.076103 250231.4375 113.07122 3495110.0 116.070717 818798.0 117.626709 266349.40625 117.757957 281555.21875 122.096718 1988826.875 128.070496 1014659.25 130.673615 253685.625 140.117615 565437.8125 141.102112 1987683.25 141.634079 299885.1875 142.133865 2963649.25 158.128662 28857730.0 174.127594 22687680.0 176.14325 32105196.0 186.12355 1980493.0 201.138626 1228092.375 202.123077 462586.25 217.133347 816714.8125 218.116455 296296.46875 218.16507 6129936.5 219.148804 6232465.5 220.087616 355602.25 220.132935 47016872.0 243.912476 348248.75 245.127792 914776.75 262.154877 8643936.0 263.222687 1490000.25 289.20108 421075.78125 307.212402 100963712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346855 PEPMASS=329.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CCc1ccccc1 INCHI=InChI=1S/C16H26N4O2/c1-18-16(19-11-6-9-14(17)15(21)22)20(2)12-10-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12,17H2,1-2H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=RUPGOAUBAIECLL-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346855 SCANS=3828 52.66864 2974.307373 54.665329 3480.279053 56.767841 2985.728271 81.552063 3448.773193 92.550728 5741.808594 93.042587 7333.618652 105.070213 11204.28418 106.072952 5527.353027 110.069183 10500.978516 114.091438 4220.961426 128.322983 3532.228271 134.819977 3599.562744 135.052811 11514.791016 138.052246 9925.797852 174.127625 9935.379883 180.084167 7294.825195 180.110611 8824.639648 190.094742 39684.613281 190.10881 4947.231934 196.109436 12445.675781 208.105164 9362.47168 209.585907 3826.077881 214.119614 52822.273438 234.72673 3660.536621 238.132156 3921.256592 241.130753 665945.8125 242.114731 662793.625 259.141327 7274.444824 266.125885 31794.242188 267.109863 19654.224609 284.136353 315012.6875 305.942841 3927.376221 311.183594 534220.5 312.167297 32414.365234 329.194031 445930.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346856 PEPMASS=307.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCCc1ccccc1)C(=O)O)NC INCHI=InChI=1S/C16H26N4O2/c1-17-16(18-2)20-11-6-9-14(15(21)22)19-12-10-13-7-4-3-5-8-13/h3-5,7-8,14,19H,6,9-12H2,1-2H3,(H,21,22)(H2,17,18,20)/t14-/m0/s1 INCHIAUX=KDHSDIUVAPYQAJ-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346856 SCANS=3829 58.48518 225292.953125 68.891739 257112.03125 70.065887 5453244.5 70.251534 243192.984375 70.903633 276798.46875 71.061211 1700006.125 72.04493 281749.59375 72.081253 1296576.0 72.084686 294795.0 75.743843 285620.625 76.802254 300145.3125 84.081467 1830015.125 88.087486 25242184.0 88.092598 396554.5625 92.550491 1224638.25 97.076286 1045071.125 98.060463 512129.84375 105.070221 24427972.0 105.076103 250231.4375 113.07122 3495110.0 116.070717 818798.0 117.626709 266349.40625 117.757957 281555.21875 122.096718 1988826.875 128.070496 1014659.25 130.673615 253685.625 140.117615 565437.8125 141.102112 1987683.25 141.634079 299885.1875 142.133865 2963649.25 158.128662 28857730.0 174.127594 22687680.0 176.14325 32105196.0 186.12355 1980493.0 201.138626 1228092.375 202.123077 462586.25 217.133347 816714.8125 218.116455 296296.46875 218.16507 6129936.5 219.148804 6232465.5 220.087616 355602.25 220.132935 47016872.0 243.912476 348248.75 245.127792 914776.75 262.154877 8643936.0 263.222687 1490000.25 289.20108 421075.78125 307.212402 100963712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346857 PEPMASS=329.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCCc1ccccc1)C(=O)O)NC INCHI=InChI=1S/C16H26N4O2/c1-17-16(18-2)20-11-6-9-14(15(21)22)19-12-10-13-7-4-3-5-8-13/h3-5,7-8,14,19H,6,9-12H2,1-2H3,(H,21,22)(H2,17,18,20)/t14-/m0/s1 INCHIAUX=KDHSDIUVAPYQAJ-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346857 SCANS=3830 52.66864 2974.307373 54.665329 3480.279053 56.767841 2985.728271 81.552063 3448.773193 92.550728 5741.808594 93.042587 7333.618652 105.070213 11204.28418 106.072952 5527.353027 110.069183 10500.978516 114.091438 4220.961426 128.322983 3532.228271 134.819977 3599.562744 135.052811 11514.791016 138.052246 9925.797852 174.127625 9935.379883 180.084167 7294.825195 180.110611 8824.639648 190.094742 39684.613281 190.10881 4947.231934 196.109436 12445.675781 208.105164 9362.47168 209.585907 3826.077881 214.119614 52822.273438 234.72673 3660.536621 238.132156 3921.256592 241.130753 665945.8125 242.114731 662793.625 259.141327 7274.444824 266.125885 31794.242188 267.109863 19654.224609 284.136353 315012.6875 305.942841 3927.376221 311.183594 534220.5 312.167297 32414.365234 329.194031 445930.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346858 PEPMASS=355.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C16H22N2O5S/c19-14(18-13(10-24)16(22)23)7-6-12(15(20)21)17-9-8-11-4-2-1-3-5-11/h1-5,12-13,17,24H,6-10H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=LRVAXSPJUXVBSB-STQMWFEESA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346858 SCANS=3831 65.325546 6355.655762 69.208748 5009.945801 75.611198 5598.438965 84.044823 6244.929688 92.550919 47510.898438 94.282372 6376.228027 105.070251 672614.5625 105.075996 8295.425781 111.15448 5620.018066 122.026939 11014.216797 130.049591 20180.929688 142.03183 14125.421875 160.111954 13161.035156 170.405563 6122.346191 176.143417 11555.379883 188.038727 29975.244141 188.106888 1057494.625 188.142181 8846.979492 189.110962 12638.789062 206.117447 1008810.3125 206.1577 6958.29248 234.042542 61776.613281 234.112244 137968.796875 234.148575 12417.451172 298.406433 5775.604492 309.125275 18918.769531 324.251801 7435.251953 336.68631 6380.325195 337.121155 542817.375 355.131744 303337.5625 355.233978 8870.919922 355.274231 8517.868164 END IONS BEGIN IONS TITLE=CCMSLIB00016346859 PEPMASS=355.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C16H22N2O5S/c19-14(18-13(10-24)16(22)23)7-6-12(15(20)21)17-9-8-11-4-2-1-3-5-11/h1-5,12-13,17,24H,6-10H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=LRVAXSPJUXVBSB-STQMWFEESA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346859 SCANS=3832 50.025082 85404.53125 56.688862 64178.402344 58.414349 71571.921875 79.300484 72581.460938 84.044907 176244.234375 85.028778 128477.164062 86.990517 110534.53125 92.550438 339563.96875 102.055496 168600.796875 103.054169 107095.0625 105.000832 160056.75 105.070236 13220629.0 120.112007 81938.828125 122.027191 681514.3125 122.09655 205109.3125 130.049927 2541059.75 142.032257 1293725.375 160.111786 223358.28125 188.037537 3904724.25 188.08934 154165.9375 188.106873 6525160.0 188.124207 167778.484375 206.117676 141183.921875 213.458908 94126.945312 216.032578 375329.65625 234.008484 118303.617188 234.043076 7201898.5 234.112198 18417350.0 252.123825 260418.875 291.115997 127434.390625 309.126556 1958622.625 355.131714 10473571.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346860 PEPMASS=377.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C16H22N2O5S/c19-14(18-13(10-24)16(22)23)7-6-12(15(20)21)17-9-8-11-4-2-1-3-5-11/h1-5,12-13,17,24H,6-10H2,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=LRVAXSPJUXVBSB-STQMWFEESA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346860 SCANS=3833 50.39838 17577.277344 53.055 17122.082031 62.54945 15443.712891 69.936989 16940.050781 82.242912 20240.191406 92.553123 29867.320312 94.077026 19550.958984 105.069977 44247.871094 144.008835 286681.8125 197.068161 22741.861328 210.01889 36944.332031 212.104797 60530.878906 228.030304 131690.765625 228.099091 61922.890625 234.111191 33613.699219 256.024536 343746.53125 256.094055 3700833.25 274.104309 57030.546875 281.125946 32666.884766 336.784943 23921.435547 343.124817 31857.904297 359.103302 483385.75 377.11377 3974229.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346861 PEPMASS=284.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H21NO5/c16-8-11(13(19)14(20)12(18)9-17)15-7-6-10-4-2-1-3-5-10/h1-5,8,11-15,17-20H,6-7,9H2/t11-,12+,13+,14+/m0/s1 INCHIAUX=JDXXZKMEHIOQJU-REWJHTLYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346861 SCANS=3834 52.631001 1501.484375 54.787449 1947.114502 56.7812 2024.760742 60.09634 2140.724609 85.255562 2161.046875 92.057571 2057.645508 92.552742 13260.924805 94.902977 2306.490967 105.070221 114543.304688 110.981918 2965.743408 134.096512 3335.205811 135.026154 17574.53125 145.595474 2248.223145 146.888046 1830.485229 148.111649 4866.845215 162.127884 13785.321289 163.056992 6854.40332 163.130569 12581.102539 192.138382 3586.490723 210.441849 2374.428955 224.14299 7072.566406 238.159286 2890.324707 258.894135 2375.333252 266.137665 10460.819336 277.773346 1985.113159 284.147064 16784.494141 284.200043 184865.625 284.293335 3184.217285 284.328369 4678.433594 300.155243 2526.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016346862 PEPMASS=306.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H21NO5/c16-8-11(13(19)14(20)12(18)9-17)15-7-6-10-4-2-1-3-5-10/h1-5,8,11-15,17-20H,6-7,9H2/t11-,12+,13+,14+/m0/s1 INCHIAUX=JDXXZKMEHIOQJU-REWJHTLYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346862 SCANS=3835 50.505039 2126.694824 50.906471 2193.579834 58.194832 2421.091064 65.388512 1952.053589 68.643448 2551.491211 70.065811 4041.62207 72.081467 3518.49585 76.069603 2636.946289 80.355721 2361.175781 81.01899 14553.512695 88.087349 9521.920898 92.553284 4507.687012 105.070343 17955.71875 113.020927 12149.547852 114.091568 8279.589844 143.031387 682809.0 158.128418 13086.140625 174.127563 6705.480957 176.143219 57142.921875 185.164673 27520.041016 186.016357 2636.474609 186.054169 10782.662109 186.088715 1712209.75 186.12355 9916.145508 198.089264 5147.715332 216.099228 93096.484375 220.133255 25994.878906 235.180206 7527.625488 242.96254 2630.272461 262.155029 5147.346191 306.130615 419252.15625 306.20285 3810.282227 306.251495 16131.56543 307.212463 55174.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016346863 PEPMASS=412.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C18H25N3O6S/c22-15(21-14(11-28)17(25)20-10-16(23)24)7-6-13(18(26)27)19-9-8-12-4-2-1-3-5-12/h1-5,13-14,19,28H,6-11H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27) INCHIAUX=ISYWLHGVEZBPOG-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346863 SCANS=3836 51.52076 2083.303223 55.37215 2274.621826 58.99588 2319.670166 71.982651 3720.263184 72.985733 2413.529541 76.018806 2913.784668 76.022232 36356.433594 84.045013 4876.560059 86.015404 12250.768555 90.977226 19862.306641 91.98024 3318.191895 92.550537 9031.704102 92.55555 2822.281006 105.070213 293819.65625 116.016724 33587.632812 122.096329 9172.130859 124.674881 2562.088623 130.049789 39422.101562 142.021225 5049.16748 142.032089 102446.070312 144.011459 30688.123047 158.964035 5193.568359 160.11174 8803.000977 162.021759 133296.75 162.032913 2133.978271 170.026794 55768.316406 179.048264 149240.21875 179.07135 3548.330078 188.037338 9946.109375 188.053452 3538.849121 188.106979 50831.652344 199.053207 18926.095703 207.956543 3820.924561 216.032822 4573.83252 221.989197 7009.736816 222.992462 4089.978516 227.047363 9254.597656 234.112198 445797.625 234.215622 3019.720459 245.05867 108041.5 245.083725 5341.565918 273.053345 16415.675781 291.063995 74608.554688 291.11557 4306.533691 327.106384 2835.846924 337.120758 25977.617188 355.132477 3453.452148 394.142395 7291.644531 410.100494 2951.250732 412.153229 159355.296875 412.209625 6323.592773 END IONS BEGIN IONS TITLE=CCMSLIB00016346864 PEPMASS=434.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C18H25N3O6S/c22-15(21-14(11-28)17(25)20-10-16(23)24)7-6-13(18(26)27)19-9-8-12-4-2-1-3-5-12/h1-5,13-14,19,28H,6-11H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27) INCHIAUX=ISYWLHGVEZBPOG-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346864 SCANS=3837 50.355301 2238.697021 55.740452 2346.706543 71.98243 3146.80835 73.47789 2204.560791 78.005783 2637.477051 78.440903 2238.622559 86.015198 3596.29541 92.550003 4599.570312 93.556686 2440.38501 98.021622 4776.812988 100.668198 2681.869385 108.531914 4117.597656 123.584198 2821.647217 144.019943 3334.802246 145.878891 2694.561768 167.043045 3630.217773 176.014343 6606.733398 184.003876 11775.973633 189.138245 7423.89209 201.030182 128666.578125 201.04921 4496.592773 205.058365 17109.927734 209.054428 3015.473389 210.019424 11290.782227 211.120743 7359.45166 212.104568 13116.376953 212.754883 2903.134521 215.154297 4223.484863 217.057251 6132.977051 228.030624 5132.787598 228.099762 6903.025391 229.13356 2806.039551 239.064224 10759.292969 249.047104 2972.296143 251.065231 12915.552734 255.110382 16914.884766 256.024597 40063.324219 256.093994 242176.453125 267.039093 19483.509766 279.058563 23594.164062 285.026581 2483.278564 285.051178 182379.390625 295.036316 6792.399414 313.018768 3715.916992 313.04599 161977.078125 315.113617 9101.225586 333.122498 2924.84375 359.101959 20436.042969 377.113617 23354.039062 382.139557 5209.814453 388.128387 5065.752441 390.144409 26627.125 400.147186 5400.615234 416.124847 85536.46875 416.166809 1884.966553 416.181244 3468.886963 434.135193 1016352.0 434.258087 7031.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016346865 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCCc1ccccc1 INCHI=InChI=1S/C12H17NO2S/c14-12(15)11(7-9-16)13-8-6-10-4-2-1-3-5-10/h1-5,11,13,16H,6-9H2,(H,14,15)/t11-/m0/s1 INCHIAUX=GEXPOSQNITYELG-NSHDSACASA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346865 SCANS=3838 53.11673 8335.170898 79.055183 23251.873047 79.793747 9529.633789 86.990509 14052.166992 90.017578 23154.03125 90.037743 15695.181641 92.550751 53251.382812 103.05442 22615.921875 104.839493 10716.710938 105.000999 20505.376953 105.070236 3677317.75 136.022507 58149.539062 136.11203 156746.953125 146.096054 15673.124023 148.04277 15327.841797 148.111816 34867.410156 151.057739 22567.285156 160.112198 28702.244141 187.45961 10429.703125 194.086426 21876.519531 194.099731 1027485.3125 206.116806 15077.620117 209.062805 13846.260742 222.093536 16025.686523 240.105042 2170169.5 240.170547 52322.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016346866 PEPMASS=327.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NCCc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4S/c16-12(14(18)19)7-9-22-10-13(15(20)21)17-8-6-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10,16H2,(H,18,19)(H,20,21)/t12-,13+/m0/s1 INCHIAUX=RCIVRVGPXFAUGW-QWHCGFSZSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346866 SCANS=3839 53.80946 2152.761963 54.14986 2405.393311 58.880932 1832.859497 63.76894 1868.30835 65.342758 2305.247559 71.223961 2229.79834 76.053123 1989.865601 76.752449 2062.599609 88.022118 184795.0 88.026329 2885.287598 88.039864 7661.166992 92.548553 4530.150879 92.554466 6036.400391 101.042603 4156.522949 105.070236 128196.398438 122.096481 23392.412109 134.006363 4233.576172 134.027008 767240.8125 134.048325 6930.90332 137.052307 2124.659912 146.025757 3409.819092 146.097061 4945.981934 148.111877 21989.398438 151.562805 2387.125244 160.04306 3399.260498 160.111938 73263.640625 192.08403 12067.178711 192.101883 34886.617188 206.048401 7203.281738 226.089706 23995.539062 237.392578 2293.044922 238.089218 66125.585938 240.104446 5351.711426 281.132751 5296.905762 327.136841 353947.53125 327.198242 4726.665039 END IONS BEGIN IONS TITLE=CCMSLIB00016346867 PEPMASS=349.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NCCc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4S/c16-12(14(18)19)7-9-22-10-13(15(20)21)17-8-6-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10,16H2,(H,18,19)(H,20,21)/t12-,13+/m0/s1 INCHIAUX=RCIVRVGPXFAUGW-QWHCGFSZSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346867 SCANS=3840 53.628078 1983.956665 54.151852 1925.075439 64.317886 2208.439941 77.341148 1950.981567 90.976837 4501.196289 92.548569 10205.716797 92.555099 9073.651367 95.010887 3197.807373 105.07003 5840.184082 118.817467 2677.865723 123.586037 2634.859619 134.02681 5672.031738 148.112076 2994.064209 155.013687 3308.551514 156.008835 241310.59375 158.024292 25476.054688 182.024765 11211.658203 183.008667 3735.02832 196.110168 4629.507324 200.035416 15385.21875 214.083405 13175.111328 227.852676 2402.586426 228.029831 3555.244629 238.088699 13986.369141 260.071136 65675.835938 262.087341 4175.161621 304.097198 44807.875 332.093384 5507.246094 349.118988 472574.40625 349.166382 22436.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016346868 PEPMASS=327.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NCCc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4S/c16-12(14(18)19)10-22-9-7-13(15(20)21)17-8-6-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10,16H2,(H,18,19)(H,20,21)/t12-,13+/m1/s1 INCHIAUX=KHLHISPEFYMCPF-OLZOCXBDSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346868 SCANS=3841 53.80946 2152.761963 54.14986 2405.393311 58.880932 1832.859497 63.76894 1868.30835 65.342758 2305.247559 71.223961 2229.79834 76.053123 1989.865601 76.752449 2062.599609 88.022118 184795.0 88.026329 2885.287598 88.039864 7661.166992 92.548553 4530.150879 92.554466 6036.400391 101.042603 4156.522949 105.070236 128196.398438 122.096481 23392.412109 134.006363 4233.576172 134.027008 767240.8125 134.048325 6930.90332 137.052307 2124.659912 146.025757 3409.819092 146.097061 4945.981934 148.111877 21989.398438 151.562805 2387.125244 160.04306 3399.260498 160.111938 73263.640625 192.08403 12067.178711 192.101883 34886.617188 206.048401 7203.281738 226.089706 23995.539062 237.392578 2293.044922 238.089218 66125.585938 240.104446 5351.711426 281.132751 5296.905762 327.136841 353947.53125 327.198242 4726.665039 END IONS BEGIN IONS TITLE=CCMSLIB00016346869 PEPMASS=349.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NCCc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4S/c16-12(14(18)19)10-22-9-7-13(15(20)21)17-8-6-11-4-2-1-3-5-11/h1-5,12-13,17H,6-10,16H2,(H,18,19)(H,20,21)/t12-,13+/m1/s1 INCHIAUX=KHLHISPEFYMCPF-OLZOCXBDSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346869 SCANS=3842 53.628078 1983.956665 54.151852 1925.075439 64.317886 2208.439941 77.341148 1950.981567 90.976837 4501.196289 92.548569 10205.716797 92.555099 9073.651367 95.010887 3197.807373 105.07003 5840.184082 118.817467 2677.865723 123.586037 2634.859619 134.02681 5672.031738 148.112076 2994.064209 155.013687 3308.551514 156.008835 241310.59375 158.024292 25476.054688 182.024765 11211.658203 183.008667 3735.02832 196.110168 4629.507324 200.035416 15385.21875 214.083405 13175.111328 227.852676 2402.586426 228.029831 3555.244629 238.088699 13986.369141 260.071136 65675.835938 262.087341 4175.161621 304.097198 44807.875 332.093384 5507.246094 349.118988 472574.40625 349.166382 22436.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016346870 PEPMASS=230.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C14H19N3/c1-17(10-8-14-11-15-12-16-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,15,16) INCHIAUX=TXEINUXXQYGHRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346870 SCANS=3843 51.326641 142866.359375 52.849201 156371.71875 56.05019 202098.5625 56.328369 131295.4375 57.540569 207351.015625 59.83815 161465.328125 66.946289 129913.3125 68.050247 356583.9375 71.383667 137361.765625 75.334877 189934.125 80.96373 136646.203125 81.271973 154885.84375 86.599289 161165.9375 89.587807 143899.5625 92.549713 554295.75 97.076469 47625952.0 97.081337 725944.3125 105.070198 4918195.0 109.076302 24963702.0 117.070183 229012.75 134.086029 254802.25 134.096329 9048187.0 138.10231 285147.21875 146.961166 174657.875 228.149414 1112495.375 230.164902 102031008.0 230.212143 796854.625 END IONS BEGIN IONS TITLE=CCMSLIB00016346871 PEPMASS=230.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C14H19N3/c1-17(10-8-14-11-15-12-16-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,15,16) INCHIAUX=TXEINUXXQYGHRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346871 SCANS=3844 53.23912 19329.953125 57.54084 20985.923828 68.050438 24634.109375 69.375671 19071.236328 76.001678 23962.570312 92.549454 58927.382812 92.555313 53481.390625 95.744034 23413.488281 97.076477 3119016.75 97.081673 27061.019531 104.205933 24251.458984 105.070236 463675.1875 106.321251 23361.884766 109.068481 49442.28125 109.076317 1670096.5 109.081863 22726.779297 109.084213 32862.5625 116.918716 24132.976562 122.036049 24645.773438 134.096405 592109.5 155.586899 26693.978516 157.857529 25479.513672 159.711899 25372.84375 183.119644 31730.259766 228.029297 30526.673828 228.149155 76371.90625 230.08519 70669.164062 230.164932 8063467.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346872 PEPMASS=230.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C14H19N3/c1-17(10-8-14-11-15-12-16-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,15,16) INCHIAUX=TXEINUXXQYGHRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346872 SCANS=3845 53.379742 114603.492188 53.586922 137386.15625 58.1259 131062.453125 66.310387 116381.851562 68.050331 191589.5 75.935661 120285.53125 92.553337 294688.15625 97.076447 35852504.0 105.06324 271636.15625 105.07016 3885427.0 109.076302 18789834.0 113.286598 146674.65625 126.102829 200006.328125 130.515457 140125.84375 134.096375 7413275.5 134.106903 186103.9375 138.10231 199931.5 175.04248 150534.1875 228.14917 633561.5 230.117691 571397.0 230.127304 604394.125 230.164886 96989728.0 230.203262 448654.40625 230.212799 751911.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346873 PEPMASS=230.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C14H19N3/c1-17(10-8-14-11-15-12-16-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,15,16) INCHIAUX=TXEINUXXQYGHRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:4693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346873 SCANS=3846 52.131149 1719.860229 52.685051 1378.898438 57.070511 1802.383545 57.348251 1620.632568 61.475121 1621.853394 69.070572 5137.844238 79.305077 1849.925049 83.085892 7971.109375 83.720467 1711.141846 83.928192 1833.546753 91.634399 1706.840698 92.549583 4559.180664 92.55497 3546.37085 97.076447 97465.898438 97.101433 9181.84668 102.757568 1769.527466 105.070053 9397.726562 109.076302 50443.324219 111.117081 3993.671387 125.132889 2205.541992 134.096405 19409.90625 163.024841 1894.846436 191.155411 3268.917236 192.030548 2059.592529 195.100967 2518.263916 195.138229 3536.408936 198.221466 36487.566406 203.171371 5988.651367 213.111359 4155.222168 230.164963 266267.3125 230.247467 28830.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016346874 PEPMASS=230.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C14H19N3/c1-17(10-8-14-11-15-12-16-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,15,16) INCHIAUX=TXEINUXXQYGHRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346874 SCANS=3847 61.96756 233797.640625 62.36684 197785.4375 65.310921 222905.328125 66.615097 180784.921875 68.050056 339548.6875 71.968163 207679.140625 92.554443 689921.4375 97.076477 59697820.0 105.070251 5525667.0 109.076332 30199368.0 117.070961 254347.390625 134.086029 388463.9375 134.096405 11107658.0 134.104614 226511.234375 134.106903 445970.625 138.102631 520739.46875 149.22757 278100.59375 176.403412 268541.59375 228.149445 1340408.375 230.117096 1122823.375 230.164948 161555072.0 230.20282 1054853.75 230.212112 1269720.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346875 PEPMASS=252.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C14H19N3/c1-17(10-8-14-11-15-12-16-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,15,16) INCHIAUX=TXEINUXXQYGHRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346875 SCANS=3848 51.023972 1856.357178 56.050381 3375.355225 58.07011 2028.875366 58.650162 1683.424683 69.195686 1977.908936 73.011383 21942.650391 76.016693 1925.005859 79.055077 2466.030762 83.847023 1810.772949 88.039749 5070.315918 90.03788 18323.871094 91.054764 116610.632812 92.549347 7476.907715 102.03743 6972.668457 102.055023 5294.57666 103.054893 3589.71582 105.070236 403675.8125 109.65831 1997.939819 117.061813 5003.005859 117.070122 97797.085938 117.07679 1405.80188 128.042175 2166.34668 129.069595 8518.900391 131.08551 27857.126953 134.026764 4295.083008 134.096207 5597.01123 134.823593 2502.30542 138.839737 2541.076172 140.282288 2021.688843 145.031738 84281.734375 148.111664 6247.845215 155.085556 6872.26123 157.447861 2169.674805 160.111725 4976.526855 163.05719 4483.07373 165.073227 9455.833984 189.07341 6905.936523 204.10112 3473.106689 206.099686 70944.546875 209.132492 4432.60791 234.094955 13232.349609 235.078125 11327.574219 252.064392 8737.173828 252.105301 325199.90625 252.14711 260282.96875 252.174591 751666.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346876 PEPMASS=252.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C14H19N3/c1-17(10-8-14-11-15-12-16-14)9-7-13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,15,16) INCHIAUX=TXEINUXXQYGHRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346876 SCANS=3849 54.2878 1716.895386 56.714409 2280.690186 63.042889 3750.558838 70.165527 2151.181152 79.05513 7129.108398 82.14769 2030.703003 88.039864 8781.431641 91.054817 4700.133301 101.337097 2505.03833 101.734329 2649.895996 103.05468 6304.558105 105.070198 851202.75 105.084518 4754.733398 117.070236 3583.291016 131.085449 9598.59375 132.080536 4562.062012 134.096085 6847.709473 135.026535 15619.732422 146.000259 2869.779541 146.096481 3558.800049 148.042542 13728.697266 148.112 19214.361328 153.00325 2562.025146 160.111832 3478.755859 181.101135 4416.001465 191.056015 2513.543457 206.099304 3546.571045 209.131897 11621.802734 252.106476 59404.542969 252.147156 157288.53125 252.173965 1822251.375 252.195297 20028.023438 252.228638 11465.845703 252.243042 4885.529785 END IONS BEGIN IONS TITLE=CCMSLIB00016346877 PEPMASS=274.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19N3O2/c1-18-11-16-10-13(18)9-14(15(19)20)17-8-7-12-5-3-2-4-6-12/h2-6,10-11,14,17H,7-9H2,1H3,(H,19,20)/t14-/m0/s1 INCHIAUX=RRMOWNHEXNUJRE-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346877 SCANS=3850 56.050179 3050.693359 57.540482 4604.368652 67.399933 3170.998291 68.050323 4796.503906 68.537643 6568.027832 77.7967 2697.465088 81.04538 3978.525146 81.44796 2993.692139 83.057037 2055.86377 83.060966 119668.851562 92.552254 10829.891602 95.061012 19207.132812 96.068657 326228.375 97.059196 3239.092529 97.076492 653568.9375 105.070221 94764.765625 107.061127 3704.223633 109.076347 1007112.375 109.091858 9249.449219 110.071617 52352.417969 110.083817 7430.061035 111.092163 3249.719482 112.842743 2996.156982 117.069901 5385.882324 123.055344 6832.347168 124.087051 711092.25 125.071251 33657.191406 125.07917 4422.570801 125.094856 193580.15625 126.102669 256254.875 132.081238 8265.575195 134.096436 74692.078125 134.105179 3041.600098 138.102371 7994.096191 141.06601 27662.40625 148.111771 20344.517578 153.055893 2736.161133 153.065704 213783.125 156.786514 4227.272949 160.111862 3758.665771 172.112122 6460.528809 189.138474 14799.950195 195.863342 3846.61377 213.138657 5499.991699 228.14917 53848.4375 230.117554 13340.769531 230.127075 10247.9375 230.164978 2063470.125 230.212189 15290.916016 242.733612 3801.435547 256.093231 6305.208984 256.14389 56794.160156 274.093323 11465.228516 274.106171 14799.226562 274.154633 2367636.0 274.216339 15794.199219 274.271118 5976.303223 END IONS BEGIN IONS TITLE=CCMSLIB00016346878 PEPMASS=296.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19N3O2/c1-18-11-16-10-13(18)9-14(15(19)20)17-8-7-12-5-3-2-4-6-12/h2-6,10-11,14,17H,7-9H2,1H3,(H,19,20)/t14-/m0/s1 INCHIAUX=RRMOWNHEXNUJRE-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346878 SCANS=3851 60.514179 3900.110596 97.076157 10687.567383 101.566803 4600.402344 119.05806 40967.1875 129.865402 4917.10498 131.057999 5915.474609 140.691742 5187.447754 144.078445 5516.149902 147.052368 12830.268555 156.078308 334013.09375 160.737137 4973.37793 174.088776 107922.492188 175.047684 91585.671875 181.261734 4745.812012 200.068069 1686552.625 201.076096 9505.771484 217.569397 5651.728027 278.12796 5832.41748 296.136566 774529.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346879 PEPMASS=196.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCCc1ccccc1 INCHI=InChI=1S/C11H17NS/c1-13-10-9-12-8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3 INCHIAUX=XCPPQPHRFJEIHB-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346879 SCANS=3852 57.083561 413246.78125 59.071651 518856.96875 60.074009 571129.4375 75.026993 230162448.0 92.551376 1600184.625 102.906242 595953.25 105.070251 3040988.25 136.111847 1203947.25 148.112045 1454088.0 196.115326 17920488.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346880 PEPMASS=196.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCCc1ccccc1 INCHI=InChI=1S/C11H17NS/c1-13-10-9-12-8-7-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3 INCHIAUX=XCPPQPHRFJEIHB-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346880 SCANS=3853 52.025669 655982.625 75.018181 1273977.25 75.026993 234739392.0 75.035721 1253628.375 92.552551 2247118.25 105.070374 1711093.125 148.111877 1977046.375 196.096924 997276.625 196.115341 23291596.0 208.039703 737295.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346881 PEPMASS=235.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCCc1ccccc1 INCHI=InChI=1S/C14H22N2O/c1-13(17)16-11-6-5-10-15-12-9-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,16,17) INCHIAUX=DVWROFPUORTAQV-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346881 SCANS=3854 50.273689 62400.414062 53.415642 70450.671875 64.115997 75972.515625 72.045113 965208.6875 72.077797 122418.1875 72.081497 1181543.125 79.055138 76099.382812 84.081329 142247.46875 84.629303 76329.484375 88.919777 87463.476562 90.008003 80220.796875 92.551697 370707.0 103.544571 69737.882812 105.070213 4936205.0 105.075768 77075.273438 114.091568 16210130.0 122.096603 290160.90625 129.527008 83803.3125 130.428574 95086.421875 134.096634 87141.421875 143.118057 263580.71875 152.360382 88128.492188 176.108521 65630.78125 176.143173 5463257.5 176.159164 131846.25 218.153809 410700.25 235.130569 322146.53125 235.141785 110347.375 235.180145 39935960.0 235.228683 276946.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016346882 PEPMASS=235.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCCc1ccccc1 INCHI=InChI=1S/C14H22N2O/c1-13(17)16-11-6-5-10-15-12-9-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-12H2,1H3,(H,16,17) INCHIAUX=DVWROFPUORTAQV-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346882 SCANS=3855 58.258129 235476.28125 69.03537 297696.59375 72.045097 4451646.0 72.08152 5792145.0 72.085274 611299.25 84.08136 790028.75 92.552719 1412570.0 97.495049 311170.125 98.334167 304947.0 105.064072 413759.125 105.070168 20396218.0 106.073303 714352.5 114.091553 71002528.0 122.096481 1712421.375 143.117706 1265039.625 176.127167 379483.3125 176.143158 21966378.0 176.15889 685036.25 189.146866 1883335.25 193.1698 544720.875 218.153915 2050396.0 229.549133 365416.5 235.13031 1071695.0 235.161316 3554366.0 235.180084 168986288.0 235.228806 1132299.75 243.509583 333304.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346883 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCCc1ccccc1 INCHI=InChI=1S/C11H17NO/c13-10-4-8-12-9-7-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2 INCHIAUX=CNZSVSTXCYKTOQ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346883 SCANS=3856 56.645611 262100.234375 58.065929 418883.1875 72.417824 288169.0625 77.039139 438306.78125 79.055092 544163.375 88.076302 2814927.25 88.081009 524548.5 92.548172 364595.40625 92.553429 983789.75 95.04982 367150.84375 101.728104 335247.15625 103.05442 789256.1875 105.070221 143040656.0 105.433662 333314.875 134.096481 2103524.25 162.127579 6588275.0 180.105423 1552593.125 180.138107 238819568.0 180.164047 1124505.125 180.170959 1660228.875 180.19928 406555.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346884 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCCc1ccccc1 INCHI=InChI=1S/C11H17NO/c13-10-4-8-12-9-7-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2 INCHIAUX=CNZSVSTXCYKTOQ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346884 SCANS=3857 52.042461 765444.5625 61.308971 815106.625 73.2033 920133.75 77.039574 1730898.875 79.054657 2548200.75 88.076202 8231457.0 92.549217 2094080.875 92.55423 1532551.5 93.444267 949459.0625 93.956451 1077825.625 95.049423 1817513.125 103.054497 2635359.5 105.055733 2207322.25 105.070198 417809312.0 105.084534 1910709.875 109.993103 1033831.8125 113.897346 1059525.75 134.086884 1203904.375 134.096268 6776216.0 162.127365 20264112.0 180.105423 4451844.5 180.138046 654808256.0 180.163925 2598128.5 180.171188 4613689.5 198.854538 1238624.125 END IONS BEGIN IONS TITLE=CCMSLIB00016346885 PEPMASS=193.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCCc1ccccc1 INCHI=InChI=1S/C12H20N2/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11,13H2 INCHIAUX=QXGXEHRAOGNIJY-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346885 SCANS=3858 54.62196 441802.71875 66.649933 434152.375 72.08152 74568416.0 81.749496 471249.125 82.508339 446403.3125 84.081444 2230513.0 84.622726 494818.375 92.553627 1897499.5 105.070213 18033088.0 122.096817 1414907.25 176.143219 126878896.0 193.169907 20571690.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346886 PEPMASS=215.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCCc1ccccc1 INCHI=InChI=1S/C12H20N2/c13-9-4-5-10-14-11-8-12-6-2-1-3-7-12/h1-3,6-7,14H,4-5,8-11,13H2 INCHIAUX=QXGXEHRAOGNIJY-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346886 SCANS=3859 50.426208 1663.588745 55.472141 1578.644653 58.274151 1512.304932 66.135719 1790.005127 66.878723 1748.584595 71.428726 1706.628052 71.982567 7928.396973 85.018967 13641.84668 92.551529 10334.194336 129.676697 1802.256592 134.848099 1972.058594 141.63443 1775.885254 174.049988 845276.9375 176.115509 10645.662109 215.129639 4722.632324 215.151718 256722.671875 215.193512 7534.484863 224.977966 1856.088623 228.053772 2214.878174 231.838562 2478.759277 END IONS BEGIN IONS TITLE=CCMSLIB00016346887 PEPMASS=266.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO2S/c1-2-10-18-11-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h2-7,13,15H,1,8-11H2,(H,16,17)/t13-/m0/s1 INCHIAUX=IZUHCUBIGCCSKB-ZDUSSCGKSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346887 SCANS=3860 56.787251 77446.492188 73.011383 16686485.0 86.990677 239670.984375 92.551964 126633.96875 95.060783 103901.601562 99.026802 184641.0 105.070183 5244843.5 107.165413 89730.0625 122.096687 718268.0 133.034531 128247.445312 134.09613 497706.1875 134.63089 102158.023438 141.181839 92075.820312 145.031677 42895320.0 145.089066 215997.40625 146.095856 153937.859375 178.068298 1219503.5 180.084198 128869.171875 192.102005 667285.375 220.116119 180244.546875 224.073898 913042.75 233.153198 108823.039062 239.229797 102703.320312 248.107086 89164.21875 266.091248 206612.328125 266.120667 9292745.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346888 PEPMASS=266.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO2S/c1-2-10-18-11-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h2-7,13,15H,1,8-11H2,(H,16,17)/t13-/m0/s1 INCHIAUX=IZUHCUBIGCCSKB-ZDUSSCGKSA-N PUBMED=Phenylacetaldehyde_Amine_batch5_P5_D4.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346888 SCANS=3861 56.281319 157978.28125 67.892342 213037.578125 70.904793 181397.671875 73.011368 21094848.0 73.014847 211414.765625 73.015877 202995.953125 74.726799 227689.90625 76.45697 213272.640625 85.35775 165278.40625 86.00647 352051.65625 92.551826 694997.25 99.026642 224745.015625 105.070213 6528976.0 122.096336 814678.375 131.121323 167269.40625 134.096497 566312.5 145.031662 52815504.0 147.557571 201552.625 178.068405 1485818.0 192.102142 647727.5 224.074036 1341587.75 266.090881 279715.8125 266.120575 10294511.0 266.150146 296927.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346889 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C)(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-5-6-7-8-9-10-11(2)14-13(3,4)12(15)16/h11,14H,5-10H2,1-4H3,(H,15,16) INCHIAUX=YWTKKFAQROLFHW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346889 SCANS=3862 57.07069 5006.52002 58.06575 8745.62207 71.086304 12424.949219 72.081413 14433.475586 85.101822 9965.47168 86.060547 38156.75 86.09684 17062.636719 87.04454 35239.519531 87.055473 2384.753906 87.922523 1784.862061 92.550484 2399.737793 100.112289 4406.217773 103.123306 21163.222656 104.070923 60287.632812 104.077881 2577.531982 104.126404 11990.165039 114.090973 2910.146973 120.083977 6541.743164 134.09642 2420.034912 143.153015 2020.591553 144.174225 3003.563232 146.128281 4216.977539 157.169647 7261.309082 159.185287 13035.386719 160.189331 20389.414062 170.188843 4284.523926 171.184845 9176.014648 187.216568 6826.617188 230.138336 3164.459473 230.163452 3872.955078 230.17157 2919.958496 230.210922 342041.5625 230.266541 44280.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016346890 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C15H29NO2/c1-3-4-5-6-7-10-13(2)16-15(14(17)18)11-8-9-12-15/h13,16H,3-12H2,1-2H3,(H,17,18) INCHIAUX=ZNQBAMDUBOPVFQ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346890 SCANS=3863 57.07056 13064.079102 70.44796 3501.687256 71.086128 21750.816406 72.081467 3891.657471 81.785751 3726.682617 84.081322 311451.90625 84.085617 3474.655762 84.088707 5442.785156 85.101807 16658.884766 92.55014 8066.740723 92.555206 4402.559082 120.083908 5425.124512 125.036331 3543.687988 130.086182 294381.6875 159.185623 7738.590332 210.221359 31758.140625 215.248718 17651.583984 256.226593 451979.375 275.044617 3850.046143 END IONS BEGIN IONS TITLE=CCMSLIB00016346891 PEPMASS=204.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCS INCHI=InChI=1S/C11H25NS/c1-3-4-5-6-7-8-11(2)12-9-10-13/h11-13H,3-10H2,1-2H3 INCHIAUX=VCTMYZKYEORQDO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346891 SCANS=3864 57.070728 334916.75 61.011459 1073325.625 71.08268 85442.6875 71.086212 1214960.5 78.033546 106334.046875 78.037811 1211933.125 85.101753 941081.1875 92.552933 145524.703125 111.15065 57142.550781 135.289032 58167.546875 144.174484 1544264.0 170.189957 98270.5 182.15889 61920.625 186.986191 81499.0625 187.15155 95517.8125 204.17778 9373558.0 204.218262 137560.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016346892 PEPMASS=248.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-4-5-6-7-8-10(2)13-11(9-16)12(14)15/h10-11,13,16H,3-9H2,1-2H3,(H,14,15) INCHIAUX=MVERVLPUIVGECP-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346892 SCANS=3865 57.07074 3054712.0 58.995731 649498.0625 71.08625 9233327.0 71.08918 134369.015625 71.487617 212708.765625 75.638443 182784.0 76.022209 3321029.25 85.101677 5946799.5 86.990448 2345582.0 88.459183 225649.6875 92.553192 1068991.625 105.000778 7627266.0 108.181709 248469.671875 122.027107 41401304.0 144.174408 450115.53125 150.366806 221445.125 202.161926 1154395.5 205.667648 249809.5 216.513107 256456.765625 231.141006 276439.6875 248.167511 38383496.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346893 PEPMASS=248.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-4-5-6-7-8-10(2)13-11(9-16)12(14)15/h10-11,13,16H,3-9H2,1-2H3,(H,14,15) INCHIAUX=MVERVLPUIVGECP-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346893 SCANS=3866 57.068192 79742.15625 57.070751 1094104.5 58.24509 35822.960938 58.995762 170351.5 71.086243 2579042.5 71.090317 65451.207031 75.203499 49334.410156 75.362892 40243.886719 76.022217 1141237.25 83.260246 49001.347656 85.10173 2100283.75 86.990448 574136.5 92.54879 61932.324219 92.55394 94490.8125 97.908157 42648.871094 105.000778 2215940.75 105.770203 41506.875 122.027107 13544723.0 144.134766 51408.4375 144.174515 171688.0 202.161743 254118.125 231.140625 88927.210938 248.114426 81273.039062 248.167496 13227580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346894 PEPMASS=248.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-4-5-6-7-8-10(2)13-11(9-16)12(14)15/h10-11,13,16H,3-9H2,1-2H3,(H,14,15) INCHIAUX=MVERVLPUIVGECP-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346894 SCANS=3867 57.07074 518294.65625 61.25708 37733.566406 71.086273 1311696.875 76.022263 508245.84375 77.55127 46472.402344 85.10173 977363.5 86.990433 279690.0 92.552399 168622.875 105.000801 979473.0625 108.867767 40853.570312 122.0271 6305754.0 135.550934 40325.039062 144.174667 64698.339844 202.162186 167048.703125 208.630463 46905.132812 248.167496 6356166.0 264.137451 43525.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016346895 PEPMASS=201.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCN INCHI=InChI=1S/C12H28N2/c1-3-4-5-6-7-9-12(2)14-11-8-10-13/h12,14H,3-11,13H2,1-2H3 INCHIAUX=DMYJXGJRZCXPPK-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346895 SCANS=3868 51.298988 288457.90625 57.070679 830752.0625 58.065979 12934138.0 59.662048 256342.21875 60.457321 280424.125 61.851631 250170.953125 71.086182 1367136.125 75.092346 2437566.5 85.101593 901207.0625 92.548187 821840.75 92.554619 1434305.75 144.1745 2116588.5 156.174622 2040259.375 184.205795 76316608.0 190.580017 436376.5625 201.193756 905968.9375 201.2323 113599056.0 201.271561 800045.75 218.803528 357119.0 220.406296 321119.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016346896 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C17H36N4O2/c1-5-6-7-8-9-11-14(2)21(4)17(19-3)20-13-10-12-15(18)16(22)23/h14-15H,5-13,18H2,1-4H3,(H,19,20)(H,22,23)/t14?,15-/m0/s1 INCHIAUX=SQELMIOVCUFHEM-LOACHALJSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346896 SCANS=3869 58.844131 169903.96875 64.54232 210342.203125 65.942101 193213.6875 67.250313 192426.609375 70.065872 4497914.0 71.060951 624973.3125 71.08638 474724.6875 72.081467 4132706.25 82.321358 321052.78125 85.101608 403895.8125 88.081917 409667.0625 88.087433 11070140.0 88.091759 154305.4375 88.093063 220450.421875 92.551102 456586.1875 97.076462 1026742.9375 98.060364 499311.21875 112.087143 431179.28125 113.070908 1576694.0 114.102676 413788.375 115.086693 2747006.5 115.110168 373789.375 116.06295 467493.125 116.070824 6840583.5 116.078987 415857.78125 136.518707 227042.25 140.118073 442224.625 141.065491 454003.0 141.10228 1593200.5 142.133789 3352894.5 144.174652 1607170.0 158.092758 1703159.75 158.128586 17536534.0 167.299698 205370.046875 168.112976 360044.8125 186.123154 1640947.75 196.205582 956182.9375 198.202377 366730.28125 198.221436 12652311.0 198.240448 385742.46875 202.1427 300387.5 223.216843 330423.09375 224.20079 296475.6875 239.212021 534181.0 240.24295 4406486.5 241.22699 3359882.0 242.210968 15031404.0 284.233429 2809684.5 284.26474 461801.875 285.30014 2323484.75 311.280182 618004.0 329.290375 79148648.0 329.371063 666185.125 329.927856 262588.28125 340.09613 243309.953125 348.963135 226608.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016346897 PEPMASS=329.291 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C17H36N4O2/c1-5-6-7-8-9-11-14(2)21(4)17(19-3)20-13-10-12-15(18)16(22)23/h14-15H,5-13,18H2,1-4H3,(H,19,20)(H,22,23)/t14?,15-/m0/s1 INCHIAUX=SQELMIOVCUFHEM-LOACHALJSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346897 SCANS=3870 70.06218 8256.251953 70.065842 95643.039062 71.061157 10625.613281 71.086113 5836.069336 72.08152 81893.984375 82.321167 6262.080078 84.835983 4781.318359 85.101692 5594.939941 88.081833 6932.692383 88.087463 214169.875 92.554062 8380.082031 97.076233 18814.621094 98.060417 10828.290039 112.087029 9208.438477 113.071167 21437.378906 114.102463 13645.094727 115.086891 52757.464844 115.110313 5825.718262 116.062912 10052.317383 116.070793 124596.914062 126.022057 5778.800293 140.117996 7848.562012 141.102341 27388.798828 142.133713 52557.332031 144.174759 30297.417969 144.997925 4897.173828 158.09256 31745.912109 158.128632 334826.0625 158.142014 11612.419922 168.112625 8265.522461 185.209427 7336.541016 186.123749 22337.119141 191.901276 5221.26709 196.205429 21305.708984 198.221466 219018.5 198.240234 7303.953613 202.143661 6044.760254 239.212051 11390.953125 240.242844 79001.03125 241.227158 72720.835938 242.186035 12525.954102 242.210953 258046.65625 252.160431 7517.078125 252.569702 5112.679688 284.233643 57254.71875 285.300781 38565.582031 311.280548 6798.620117 329.290497 1426817.5 329.371582 13890.829102 END IONS BEGIN IONS TITLE=CCMSLIB00016346898 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C17H36N4O2/c1-5-6-7-8-9-11-14(2)21(4)17(19-3)20-13-10-12-15(18)16(22)23/h14-15H,5-13,18H2,1-4H3,(H,19,20)(H,22,23)/t14?,15-/m0/s1 INCHIAUX=SQELMIOVCUFHEM-LOACHALJSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346898 SCANS=3871 52.870819 13790.869141 61.12365 13829.232422 61.65646 15608.864258 70.062271 25118.25 70.065872 371986.4375 70.069649 31812.228516 71.060966 67819.75 71.086327 27552.046875 72.081467 358064.09375 82.321617 26743.076172 85.101486 20877.164062 88.087433 922575.6875 88.091637 12496.692383 92.549843 43798.097656 92.555153 21690.017578 97.076599 94241.875 112.087128 21035.001953 113.071129 139208.390625 113.078003 23728.761719 114.102577 49368.53125 115.086708 203295.890625 115.11055 23353.138672 116.062927 36546.558594 116.070778 563765.1875 131.706711 17789.525391 140.118118 50718.429688 141.065399 33973.640625 141.102142 111879.1875 142.133911 294599.09375 144.175125 112144.007812 158.092621 93818.523438 158.128632 1418174.0 158.470596 18594.818359 168.113403 24962.582031 176.095505 26671.861328 182.878464 18255.263672 184.205826 48030.070312 185.209671 138089.890625 186.123642 121563.007812 186.212433 66599.515625 196.205627 65929.570312 198.202332 21235.794922 198.221466 1117699.5 198.240341 39246.453125 202.141602 17622.496094 203.149612 31807.695312 223.215744 43308.90625 223.641464 18116.949219 224.200348 27796.169922 232.13768 18405.394531 239.211594 64212.824219 240.242981 373838.03125 241.226913 278393.5 242.211044 1155302.375 242.678177 18544.664062 242.703934 16666.923828 284.23233 272358.4375 284.264282 29413.408203 285.301117 186956.03125 311.279968 41078.421875 329.290436 6945432.0 329.371674 206637.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016346899 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-5-6-7-8-9-11-14(2)21-15(16(22)23)12-10-13-20-17(18-3)19-4/h14-15,21H,5-13H2,1-4H3,(H,22,23)(H2,18,19,20)/t14?,15-/m0/s1 INCHIAUX=SCFBCRVYDZCCKQ-LOACHALJSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346899 SCANS=3872 58.844131 169903.96875 64.54232 210342.203125 65.942101 193213.6875 67.250313 192426.609375 70.065872 4497914.0 71.060951 624973.3125 71.08638 474724.6875 72.081467 4132706.25 82.321358 321052.78125 85.101608 403895.8125 88.081917 409667.0625 88.087433 11070140.0 88.091759 154305.4375 88.093063 220450.421875 92.551102 456586.1875 97.076462 1026742.9375 98.060364 499311.21875 112.087143 431179.28125 113.070908 1576694.0 114.102676 413788.375 115.086693 2747006.5 115.110168 373789.375 116.06295 467493.125 116.070824 6840583.5 116.078987 415857.78125 136.518707 227042.25 140.118073 442224.625 141.065491 454003.0 141.10228 1593200.5 142.133789 3352894.5 144.174652 1607170.0 158.092758 1703159.75 158.128586 17536534.0 167.299698 205370.046875 168.112976 360044.8125 186.123154 1640947.75 196.205582 956182.9375 198.202377 366730.28125 198.221436 12652311.0 198.240448 385742.46875 202.1427 300387.5 223.216843 330423.09375 224.20079 296475.6875 239.212021 534181.0 240.24295 4406486.5 241.22699 3359882.0 242.210968 15031404.0 284.233429 2809684.5 284.26474 461801.875 285.30014 2323484.75 311.280182 618004.0 329.290375 79148648.0 329.371063 666185.125 329.927856 262588.28125 340.09613 243309.953125 348.963135 226608.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016346900 PEPMASS=329.291 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-5-6-7-8-9-11-14(2)21-15(16(22)23)12-10-13-20-17(18-3)19-4/h14-15,21H,5-13H2,1-4H3,(H,22,23)(H2,18,19,20)/t14?,15-/m0/s1 INCHIAUX=SCFBCRVYDZCCKQ-LOACHALJSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346900 SCANS=3873 70.06218 8256.251953 70.065842 95643.039062 71.061157 10625.613281 71.086113 5836.069336 72.08152 81893.984375 82.321167 6262.080078 84.835983 4781.318359 85.101692 5594.939941 88.081833 6932.692383 88.087463 214169.875 92.554062 8380.082031 97.076233 18814.621094 98.060417 10828.290039 112.087029 9208.438477 113.071167 21437.378906 114.102463 13645.094727 115.086891 52757.464844 115.110313 5825.718262 116.062912 10052.317383 116.070793 124596.914062 126.022057 5778.800293 140.117996 7848.562012 141.102341 27388.798828 142.133713 52557.332031 144.174759 30297.417969 144.997925 4897.173828 158.09256 31745.912109 158.128632 334826.0625 158.142014 11612.419922 168.112625 8265.522461 185.209427 7336.541016 186.123749 22337.119141 191.901276 5221.26709 196.205429 21305.708984 198.221466 219018.5 198.240234 7303.953613 202.143661 6044.760254 239.212051 11390.953125 240.242844 79001.03125 241.227158 72720.835938 242.186035 12525.954102 242.210953 258046.65625 252.160431 7517.078125 252.569702 5112.679688 284.233643 57254.71875 285.300781 38565.582031 311.280548 6798.620117 329.290497 1426817.5 329.371582 13890.829102 END IONS BEGIN IONS TITLE=CCMSLIB00016346901 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-5-6-7-8-9-11-14(2)21-15(16(22)23)12-10-13-20-17(18-3)19-4/h14-15,21H,5-13H2,1-4H3,(H,22,23)(H2,18,19,20)/t14?,15-/m0/s1 INCHIAUX=SCFBCRVYDZCCKQ-LOACHALJSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346901 SCANS=3874 52.870819 13790.869141 61.12365 13829.232422 61.65646 15608.864258 70.062271 25118.25 70.065872 371986.4375 70.069649 31812.228516 71.060966 67819.75 71.086327 27552.046875 72.081467 358064.09375 82.321617 26743.076172 85.101486 20877.164062 88.087433 922575.6875 88.091637 12496.692383 92.549843 43798.097656 92.555153 21690.017578 97.076599 94241.875 112.087128 21035.001953 113.071129 139208.390625 113.078003 23728.761719 114.102577 49368.53125 115.086708 203295.890625 115.11055 23353.138672 116.062927 36546.558594 116.070778 563765.1875 131.706711 17789.525391 140.118118 50718.429688 141.065399 33973.640625 141.102142 111879.1875 142.133911 294599.09375 144.175125 112144.007812 158.092621 93818.523438 158.128632 1418174.0 158.470596 18594.818359 168.113403 24962.582031 176.095505 26671.861328 182.878464 18255.263672 184.205826 48030.070312 185.209671 138089.890625 186.123642 121563.007812 186.212433 66599.515625 196.205627 65929.570312 198.202332 21235.794922 198.221466 1117699.5 198.240341 39246.453125 202.141602 17622.496094 203.149612 31807.695312 223.215744 43308.90625 223.641464 18116.949219 224.200348 27796.169922 232.13768 18405.394531 239.211594 64212.824219 240.242981 373838.03125 241.226913 278393.5 242.211044 1155302.375 242.678177 18544.664062 242.703934 16666.923828 284.23233 272358.4375 284.264282 29413.408203 285.301117 186956.03125 311.279968 41078.421875 329.290436 6945432.0 329.371674 206637.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016346902 PEPMASS=377.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C17H32N2O5S/c1-3-4-5-6-7-8-12(2)18-13(16(21)22)9-10-15(20)19-14(11-25)17(23)24/h12-14,18,25H,3-11H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=IZLRQLMIRVNQAL-TTZKSVMKSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346902 SCANS=3875 50.12756 19596.363281 51.985081 21632.994141 53.38345 21448.380859 54.174191 20419.857422 57.070648 48340.417969 71.086357 125069.9375 75.750237 21705.332031 76.022186 149712.890625 84.039818 43436.542969 84.04496 1080833.25 85.101639 68725.578125 86.990334 42790.210938 92.552399 95333.921875 94.301453 31425.412109 99.026878 26640.896484 102.055206 185665.640625 103.419708 26099.955078 104.922447 25885.789062 105.000816 160752.359375 111.631699 24360.851562 112.075943 30877.671875 122.027122 2620745.0 130.04982 4420809.5 135.789169 25112.759766 142.032043 643415.4375 144.174622 91793.765625 148.060287 66518.179688 170.027313 55339.3125 182.189697 60030.015625 187.053726 52205.257812 187.216202 26405.443359 188.037399 1619742.875 205.064102 31620.566406 210.185028 520380.03125 215.048096 48807.3125 216.031937 158081.28125 228.195663 487093.5625 233.05864 377852.4375 233.173477 27419.753906 234.04274 2796368.5 251.06929 579738.125 256.190094 1073723.0 274.200714 139580.21875 298.814331 28247.626953 331.204315 973204.875 356.732849 24561.318359 359.199158 205317.296875 377.209808 8317686.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346903 PEPMASS=377.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C17H32N2O5S/c1-3-4-5-6-7-8-12(2)18-13(16(21)22)9-10-15(20)19-14(11-25)17(23)24/h12-14,18,25H,3-11H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=IZLRQLMIRVNQAL-TTZKSVMKSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346903 SCANS=3876 50.499969 8928.956055 54.183281 8465.307617 57.070679 13860.230469 71.08622 34638.78125 76.022034 56604.859375 78.417397 10406.50293 84.039886 17832.583984 84.044937 417815.3125 85.101753 27902.246094 86.990356 29023.595703 92.552887 35554.703125 99.295189 12795.807617 102.055267 40520.289062 105.000816 80437.476562 111.966614 11052.060547 122.027092 873897.8125 130.049805 1693739.125 141.20929 11911.886719 142.031982 310571.75 144.174316 17268.525391 148.060303 25026.15625 159.289474 11051.487305 167.211609 10765.000977 182.190903 21977.898438 187.052917 14329.314453 188.037262 693625.25 204.178345 14381.300781 205.181076 18020.896484 210.184998 189105.515625 216.032822 73451.085938 228.196716 15649.506836 233.058716 31572.921875 233.700073 11214.991211 234.042648 1029312.1875 243.364609 13257.362305 251.069611 214767.78125 256.190186 420291.0 274.20108 43430.796875 331.204346 334522.96875 359.200562 18751.710938 377.209717 2896224.5 377.309235 20005.441406 380.851257 14544.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016346904 PEPMASS=377.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C17H32N2O5S/c1-3-4-5-6-7-8-12(2)18-13(16(21)22)9-10-15(20)19-14(11-25)17(23)24/h12-14,18,25H,3-11H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=IZLRQLMIRVNQAL-TTZKSVMKSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346904 SCANS=3877 55.922569 13624.507812 57.070782 24794.015625 58.995789 15639.168945 64.981247 13495.28418 71.086159 48028.148438 76.022148 63370.777344 84.039886 22367.197266 84.045013 463678.375 84.72821 14529.961914 85.10186 36562.441406 92.422112 13709.399414 92.548737 33732.867188 92.55481 33577.273438 102.055313 52764.507812 105.000908 69917.765625 115.062553 14449.230469 122.027199 1112964.375 130.049911 1917809.375 130.057892 31579.988281 142.03212 297730.1875 144.174881 36257.253906 148.060089 26963.708984 152.712555 14581.477539 170.026031 22556.765625 188.037445 740377.25 206.219742 15547.920898 210.184845 218479.8125 215.247498 125386.90625 216.032333 58243.414062 228.195999 61363.546875 233.058441 48004.835938 234.042816 1143968.875 238.377136 14733.070312 247.074768 60534.578125 251.069107 241648.171875 256.19043 477985.90625 274.201874 65999.414062 324.122345 15039.347656 331.204956 406811.78125 359.197937 25390.582031 377.210022 3319455.5 END IONS BEGIN IONS TITLE=CCMSLIB00016346905 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C17H32N2O5S/c1-3-4-5-6-7-8-12(2)18-13(16(21)22)9-10-15(20)19-14(11-25)17(23)24/h12-14,18,25H,3-11H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)/t12?,13-,14-/m0/s1 INCHIAUX=IZLRQLMIRVNQAL-TTZKSVMKSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346905 SCANS=3878 50.458809 1856.20166 53.245892 1837.39563 54.189381 1860.015991 54.374371 2350.439453 54.37711 2512.214111 54.503632 2036.313843 56.282982 2008.957764 65.099617 2014.391602 70.044708 2292.204834 77.033569 2515.621094 92.552803 3654.823975 109.076157 3744.912842 122.027313 6157.096191 130.050049 2575.519531 144.008865 34980.597656 152.031876 6010.717773 152.081741 74463.796875 210.019516 7678.706543 212.034073 4287.677734 228.029297 15673.729492 234.181732 3992.048096 248.16716 16013.947266 250.176422 12015.539062 256.024536 41977.597656 262.181122 2557.405518 273.051575 3199.688965 278.172211 131791.78125 296.183777 16104.697266 365.201935 3664.595703 381.180542 24288.091797 392.871704 2644.056152 399.191742 431980.1875 399.300415 6938.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016346906 PEPMASS=306.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H31NO5/c1-3-4-5-6-7-8-11(2)16-12(9-17)14(20)15(21)13(19)10-18/h9,11-16,18-21H,3-8,10H2,1-2H3/t11?,12-,13+,14+,15+/m0/s1 INCHIAUX=DRBQMZMTRWKWJE-ADSKKKOISA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346906 SCANS=3879 57.070808 157057.78125 58.95219 40118.355469 59.68737 43744.730469 60.045212 746537.375 68.050133 82348.0625 69.034073 139910.96875 70.066078 57359.878906 71.086273 540101.25 72.045097 1549471.625 72.05323 82443.296875 80.050049 108402.765625 81.034332 61477.8125 84.044991 1993544.375 85.029007 527004.0625 85.101723 516434.875 86.060463 137330.8125 87.96183 53924.574219 90.055183 67605.429688 92.552299 111942.882812 96.044731 447344.8125 97.028961 338491.90625 98.060417 643273.75 99.044273 47692.203125 102.055359 297193.46875 103.039093 52283.367188 108.044823 122379.4375 109.028587 56651.84375 112.462013 44614.019531 114.055023 293562.09375 115.039101 187151.578125 116.070671 108465.90625 119.257492 49622.917969 124.560143 49730.125 125.05748 49063.238281 126.054932 1420872.0 126.062233 33878.183594 127.039124 661883.5625 130.324753 49443.628906 134.804321 50292.894531 142.158661 71806.304688 144.06543 2840158.75 144.074265 38726.171875 145.04921 186267.8125 150.735519 57223.933594 162.075882 5994718.0 180.086151 429069.5625 186.18515 185736.5 190.107162 329144.5625 198.184799 419118.84375 203.263596 54502.390625 210.18338 67974.070312 211.807617 50151.636719 222.184219 114420.734375 270.205902 658215.5 288.14975 225700.34375 288.163177 167229.015625 288.216431 31754156.0 288.269531 181607.921875 288.28299 225022.234375 306.226929 12413817.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346907 PEPMASS=306.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H31NO5/c1-3-4-5-6-7-8-11(2)16-12(9-17)14(20)15(21)13(19)10-18/h9,11-16,18-21H,3-8,10H2,1-2H3/t11?,12-,13+,14+,15+/m0/s1 INCHIAUX=DRBQMZMTRWKWJE-ADSKKKOISA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346907 SCANS=3880 57.07077 52974.613281 60.045212 254383.34375 69.033928 30105.755859 71.086243 141583.03125 72.045097 488641.59375 72.053413 48920.683594 83.687241 19197.369141 84.040573 31417.884766 84.044968 312629.1875 85.029099 152140.65625 85.101784 153020.5625 86.060493 46209.449219 90.055222 32505.962891 92.552238 69110.710938 95.187866 19311.410156 96.044922 136985.953125 97.028549 91515.804688 98.060509 135873.546875 102.055077 71711.28125 108.044647 29531.308594 109.02858 31645.625 114.05497 89290.078125 115.038887 35427.855469 126.04631 27730.152344 126.054962 291261.625 127.039078 142287.578125 132.065735 24274.677734 144.06543 766619.8125 145.049164 57447.109375 162.061829 41858.199219 162.075851 1448823.25 162.085846 23798.201172 162.090057 36113.050781 186.185242 67724.09375 190.106689 116898.484375 198.184402 141063.875 222.184875 56258.734375 223.448898 20873.769531 270.205902 215284.546875 288.149811 76241.320312 288.21637 10144635.0 293.459137 19973.224609 306.148987 26456.765625 306.226868 1687759.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346908 PEPMASS=306.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H31NO5/c1-3-4-5-6-7-8-11(2)16-12(9-17)14(20)15(21)13(19)10-18/h9,11-16,18-21H,3-8,10H2,1-2H3/t11?,12-,13+,14+,15+/m0/s1 INCHIAUX=DRBQMZMTRWKWJE-ADSKKKOISA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346908 SCANS=3881 53.703671 11277.501953 55.248138 12831.326172 56.050072 19791.533203 56.054859 11423.295898 57.070759 63336.96875 57.072769 19275.8125 59.060638 15146.302734 59.294731 11948.446289 60.022461 9973.009766 60.045219 237243.875 68.049873 30339.810547 69.033813 19190.212891 70.065514 17528.529297 71.086273 179286.296875 72.045097 532378.9375 72.048714 23822.509766 72.052597 17541.978516 72.176987 10754.28418 72.742844 11529.614258 80.04953 18214.511719 84.044937 369940.21875 85.028877 133861.6875 85.101646 155061.875 86.06012 55011.21875 88.039688 60965.886719 90.055099 37421.410156 92.553871 46501.269531 96.044823 134114.75 97.028763 109590.789062 97.72493 13280.550781 98.060432 122471.53125 99.0439 26925.044922 102.055313 77590.523438 108.044289 30821.875 114.055267 125884.585938 115.038948 65475.503906 116.070229 36186.601562 126.055054 387184.65625 127.039062 159361.5 132.065247 15573.342773 134.098999 17791.15625 139.483704 14597.053711 144.065399 911090.3125 145.049103 57142.84375 162.075851 1500120.125 162.087387 21249.757812 162.089951 33033.558594 163.041809 38191.335938 165.038025 15711.597656 186.185699 77487.328125 190.106796 151452.34375 198.184891 171295.609375 210.185211 16136.166992 214.179718 54322.164062 222.184662 35504.613281 243.704117 13007.847656 252.193039 16051.637695 270.206146 238426.453125 287.272736 15709.791992 288.149628 83499.890625 288.162994 52945.535156 288.21637 11050438.0 288.269562 61571.609375 288.282959 78960.21875 288.339722 18028.037109 306.152466 23110.072266 306.226959 1825804.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346909 PEPMASS=323.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H31NO5/c1-3-4-5-6-7-8-11(2)16-12(9-17)14(20)15(21)13(19)10-18/h9,11-16,18-21H,3-8,10H2,1-2H3/t11?,12-,13+,14+,15+/m0/s1 INCHIAUX=DRBQMZMTRWKWJE-ADSKKKOISA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346909 SCANS=3882 55.055649 10305.94043 57.070759 46438.183594 59.06105 11024.061523 61.537479 10912.072266 65.417732 8545.233398 69.070793 16856.183594 71.086212 99145.484375 74.006554 132755.34375 74.024338 97492.914062 76.02227 55121.804688 78.037933 8953.553711 83.085678 15541.977539 85.101784 84070.984375 88.03981 272201.40625 92.016968 24481.886719 92.552597 16335.1875 92.983093 29155.197266 102.055107 24317.261719 102.98497 16357.947266 107.993858 258511.109375 110.009216 56466.128906 120.01149 1598327.625 122.027206 16576.773438 142.158875 38250.15625 144.174881 72432.265625 151.983307 775292.4375 155.137054 10883.647461 156.174606 14910.014648 157.169647 37292.914062 161.090897 10359.446289 162.98793 24534.589844 170.189255 11303.655273 179.102249 46065.25 180.01442 47520.109375 183.185638 27314.408203 185.075607 11453.407227 197.041595 71214.609375 197.112991 135120.90625 200.146576 132013.03125 200.164673 106321.46875 202.162064 188649.03125 214.17984 674356.0625 236.149338 10530.032227 246.100021 46814.476562 246.151886 6068119.5 278.123962 19037.09375 293.567352 11710.443359 305.241028 11589.754883 311.403442 11405.96875 323.181732 1166863.125 323.253143 584741.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016346910 PEPMASS=434.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N3O6S/c1-3-4-5-6-7-8-13(2)21-14(19(27)28)9-10-16(23)22-15(12-29)18(26)20-11-17(24)25/h13-15,21,29H,3-12H2,1-2H3,(H,20,26)(H,22,23)(H,24,25)(H,27,28) INCHIAUX=KDMJPOZMNOMBCP-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346910 SCANS=3883 50.487961 4883.563965 54.241249 4934.033691 57.847591 5376.725098 71.086311 7012.00293 76.018112 7614.705566 76.022247 128080.859375 80.805893 6267.232422 82.754753 5788.27832 84.044983 113390.726562 85.101738 11155.209961 92.549553 12859.287109 92.555031 11548.964844 96.080048 5520.87207 100.180206 5811.231934 116.016838 70279.289062 117.871788 5326.67627 119.865318 5247.676758 130.03569 8884.285156 130.049866 655688.0 131.11792 26778.414062 134.026947 7290.617188 137.992401 6848.834473 142.032059 202988.9375 144.011414 81089.21875 144.175156 32505.666016 153.065857 6404.09375 155.081161 7624.416504 162.021759 322598.1875 170.026855 132421.4375 179.035782 6406.510254 179.048325 291374.625 179.064133 13346.297852 185.03775 11794.707031 187.053497 13479.547852 188.03772 18566.416016 199.053238 31011.875 199.071487 24690.017578 204.178055 12335.805664 205.181137 9310.152344 210.184967 18079.216797 215.048676 23995.941406 215.248474 9647.258789 216.032455 7644.030762 225.395569 6379.783691 227.04834 25362.755859 231.043289 169794.765625 233.058655 79202.890625 236.149963 7727.957031 245.058777 213247.328125 256.190308 357407.25 260.166809 12313.040039 273.054016 39721.660156 291.064209 231932.328125 296.233032 6658.180664 308.091248 17514.052734 359.199066 49921.472656 367.574402 6906.182617 370.21579 8201.517578 416.220551 15370.213867 434.168274 7916.519531 434.231537 852746.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346911 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-11(2)14-12(9-10-17)13(15)16/h11-12,14,17H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=CQVVPNCXTPNDNY-KIYNQFGBSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346911 SCANS=3884 55.657318 44672.234375 56.05032 360618.21875 57.070751 579492.9375 70.276199 37177.003906 71.086227 1283812.125 73.011353 115330.148438 75.027046 136844.71875 85.10173 1149454.375 90.037697 9886799.0 91.096169 42658.59375 92.551483 156879.40625 118.032257 3477612.5 118.068977 101045.703125 119.015823 110709.976562 136.042542 8599171.0 166.735641 47527.402344 170.190338 132217.65625 171.193298 404189.09375 182.748703 46891.113281 216.177795 667791.875 222.008667 45543.191406 262.183136 13776896.0 262.238129 384856.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016346912 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-11(2)14-12(9-10-17)13(15)16/h11-12,14,17H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=CQVVPNCXTPNDNY-KIYNQFGBSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346912 SCANS=3885 56.05022 574676.5625 57.070759 856069.3125 71.082626 169504.0 71.08625 2343255.0 73.011391 262932.78125 73.391777 121218.414062 75.026917 215192.6875 78.230347 143650.109375 83.456467 139734.953125 83.924461 123664.921875 85.101738 1606837.25 90.037727 15381805.0 90.042542 140554.46875 90.043831 219094.421875 92.55056 773596.5625 93.535309 151128.84375 99.535133 137590.234375 106.300484 131944.1875 118.023972 309847.0625 118.032242 5850745.5 118.06852 330714.0 128.170624 136629.140625 131.892334 125744.242188 136.042542 15056700.0 170.190521 366408.375 171.193344 874428.3125 216.177856 1170690.5 231.350006 151857.8125 262.183136 24962078.0 262.238281 886110.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346913 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-11(2)14-12(9-10-17)13(15)16/h11-12,14,17H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=CQVVPNCXTPNDNY-KIYNQFGBSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346913 SCANS=3886 53.594662 50957.359375 55.69949 53955.371094 56.05032 205671.625 57.070721 589619.4375 64.526642 55979.214844 65.885986 57105.527344 71.086288 1269075.25 73.011292 166651.65625 78.9394 59667.199219 81.884453 65877.84375 85.101753 1039862.5 90.037727 8829725.0 92.551804 425960.0 118.032303 3030175.25 119.016441 146071.015625 136.034576 141809.296875 136.042572 7394793.0 162.83139 68546.078125 170.18988 83520.554688 171.194366 141420.140625 191.860992 65882.375 193.153641 74446.265625 199.445541 65340.433594 216.178299 577832.625 262.183228 11505478.0 262.230255 110019.84375 262.240112 106293.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016346914 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-11(2)14-12(9-10-17)13(15)16/h11-12,14,17H,3-10H2,1-2H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=CQVVPNCXTPNDNY-KIYNQFGBSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346914 SCANS=3887 56.422539 2072.52832 58.065762 2296.558105 59.191219 1883.989502 62.902248 1683.410156 66.973007 1949.5896 70.065529 4337.556152 77.641953 1768.008057 83.992973 1702.28479 92.548973 5158.268066 102.74408 2023.254639 103.932213 2133.085205 104.64045 2133.534668 111.055199 2967.6604 123.510002 2368.262207 123.598091 2063.240967 131.964127 2231.96582 139.006409 3245.790771 156.174713 11315.007812 157.169357 5386.491211 158.173813 3869.220459 159.184387 2852.632568 162.972748 1985.470581 175.099655 9718.223633 176.096161 8547.678711 185.201126 2624.035156 186.204346 2663.139648 195.776108 1962.826782 204.177216 2991.523682 215.30043 1958.453125 230.544037 2116.162842 245.233612 1915.319824 249.275742 2100.001221 250.50087 1887.141724 266.154266 45045.3125 276.213013 2114.662598 284.164948 335974.46875 284.228271 9889.448242 284.310425 13010.882812 302.763092 2278.548096 END IONS BEGIN IONS TITLE=CCMSLIB00016346915 PEPMASS=159.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NN INCHI=InChI=1S/C9H22N2/c1-3-4-5-6-7-8-9(2)11-10/h9,11H,3-8,10H2,1-2H3 INCHIAUX=SRRJHERJSDSUDE-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346915 SCANS=3888 55.775829 17235.105469 57.07077 129857.429688 57.418072 15961.080078 63.151058 15900.661133 66.486298 17203.634766 68.200882 20924.048828 71.086243 288175.9375 73.011383 35822.660156 84.357178 18714.390625 85.101768 202054.4375 89.107819 53738.476562 92.552269 67649.054688 103.123093 35056.355469 114.091461 86002.453125 120.020088 19489.662109 141.046677 16731.470703 143.036743 26730.523438 159.148926 69650.101562 159.18544 738278.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346916 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-4-5-6-7-8-9-14(2)18(3)11-10-15-12-16-13-17-15/h12-14H,4-11H2,1-3H3,(H,16,17) INCHIAUX=JZSSBDLYUKSOAC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346916 SCANS=3889 58.065861 5072042.5 63.060162 2200470.0 68.050179 1657510.25 71.944397 1166841.125 82.392952 1337954.0 85.10199 2020437.125 92.550377 3037886.25 96.069138 2376920.75 97.076447 155596896.0 105.676453 1288726.75 109.076286 198597600.0 109.084137 3026702.75 126.102608 125584624.0 156.174179 14670608.0 172.200195 1458316.25 185.946625 1488226.875 250.227081 6279165.0 252.173798 1926501.75 252.189651 4284483.0 252.243027 780394368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346917 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-4-5-6-7-8-9-14(2)18(3)11-10-15-12-16-13-17-15/h12-14H,4-11H2,1-3H3,(H,16,17) INCHIAUX=JZSSBDLYUKSOAC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346917 SCANS=3890 53.27636 63490.839844 57.071049 80668.9375 58.06572 99097.5 63.06028 82411.617188 73.65049 81299.976562 77.628197 79729.773438 85.101677 103863.09375 92.549423 160992.71875 92.554993 160708.421875 97.076424 7433918.0 97.081413 65620.3125 97.085426 109209.523438 109.076263 8565167.0 109.082024 138948.859375 109.084137 175145.875 124.087303 100921.03125 126.102592 6055407.0 126.110207 61685.207031 154.151154 78239.273438 156.174561 682493.0625 243.758667 82422.5 250.226746 300258.5625 252.242996 44248080.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346918 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-4-5-6-7-8-9-14(2)18(3)11-10-15-12-16-13-17-15/h12-14H,4-11H2,1-3H3,(H,16,17) INCHIAUX=JZSSBDLYUKSOAC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:4681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346918 SCANS=3891 53.942841 1879.588867 56.865479 1956.199341 58.066212 4312.899902 67.474739 1888.525391 76.761253 1963.883667 85.101562 2565.275635 86.833969 2091.976562 91.05481 16189.199219 92.552689 4067.094727 96.069023 3215.636475 97.076424 288050.78125 104.708763 2271.250488 109.076248 245330.796875 126.10257 254721.875 128.10701 4945.072754 135.113022 2050.05249 156.1745 36161.894531 163.701202 2144.609619 206.100861 2564.368652 250.227417 17859.794922 252.141037 7159.480469 252.242966 1365747.375 252.298599 9499.413086 END IONS BEGIN IONS TITLE=CCMSLIB00016346919 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-4-5-6-7-8-9-13(2)18-15(16(20)21)10-14-11-17-12-19(14)3/h11-13,15,18H,4-10H2,1-3H3,(H,20,21)/t13?,15-/m0/s1 INCHIAUX=QIAGORCMBMTKND-WUJWULDRSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346919 SCANS=3892 50.976749 12560.755859 58.06583 18156.650391 58.461559 12270.279297 61.244049 14209.700195 73.18792 14320.041992 74.057251 18455.765625 83.060989 201292.375 92.55188 29193.896484 95.06115 37437.726562 96.062363 32689.279297 96.068604 934592.0 97.076424 1260508.375 107.061348 15128.328125 109.060677 17724.705078 109.076279 1828800.75 109.083969 37519.1875 110.071548 270871.96875 119.854889 19403.751953 123.055283 28863.650391 124.067818 24907.433594 124.086967 2700698.0 125.070793 72752.53125 125.094788 1448233.125 126.1026 1498752.25 141.065353 105422.375 152.081863 36170.183594 153.06575 673299.375 156.17514 19092.273438 166.21759 16037.088867 170.091965 26430.519531 170.190048 26819.361328 203.616531 15734.141602 250.227631 70277.9375 252.242966 4101403.75 278.222351 270803.46875 296.232697 5734935.0 296.322113 22692.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016346920 PEPMASS=218.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCSC INCHI=InChI=1S/C12H27NS/c1-4-5-6-7-8-9-12(2)13-10-11-14-3/h12-13H,4-11H2,1-3H3 INCHIAUX=RJBZJRHDBFBREN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346920 SCANS=3893 52.947479 33794.550781 75.018341 76084.539062 75.026978 14556425.0 75.043533 43360.097656 85.101852 46682.023438 85.312927 36339.492188 92.053543 59255.605469 92.550941 146062.734375 99.790611 40955.328125 111.012779 41437.160156 145.032318 52949.476562 148.960999 48080.960938 170.19017 162062.34375 218.193375 3574578.25 END IONS BEGIN IONS TITLE=CCMSLIB00016346921 PEPMASS=218.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCSC INCHI=InChI=1S/C12H27NS/c1-4-5-6-7-8-9-12(2)13-10-11-14-3/h12-13H,4-11H2,1-3H3 INCHIAUX=RJBZJRHDBFBREN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:4685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346921 SCANS=3894 54.13446 1457.240234 61.918652 1405.993652 75.026993 79129.890625 86.172188 1760.406128 92.549911 2097.135742 97.235619 1704.655518 109.80114 1469.243408 111.518311 1707.864502 121.041222 1708.732422 136.19194 1658.814697 172.954285 1956.402954 173.127869 2604.694824 177.049622 2118.414795 201.111465 2753.9646 218.157333 5754.101074 218.193359 33397.472656 218.212479 2431.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016346922 PEPMASS=257.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCNC(C)=O INCHI=InChI=1S/C15H32N2O/c1-4-5-6-7-8-11-14(2)16-12-9-10-13-17-15(3)18/h14,16H,4-13H2,1-3H3,(H,17,18) INCHIAUX=PXBBUDHBQAECDN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346922 SCANS=3895 51.58815 54805.820312 51.600399 42897.730469 52.001598 41734.996094 55.867859 47993.171875 57.07085 71280.5 64.314163 71114.132812 64.800919 47118.492188 71.08622 205058.828125 72.045113 450893.6875 72.077888 97778.03125 72.081497 1021225.25 73.712273 64701.929688 85.101624 167824.21875 92.548767 131100.046875 92.554718 102468.703125 92.992607 58995.226562 114.075119 79264.375 114.091568 11944416.0 131.117889 2334497.0 131.12796 97005.671875 131.154419 56332.644531 144.174347 74437.632812 181.009735 55596.183594 183.275406 62293.304688 198.221176 608757.3125 257.25827 30382062.0 257.30191 262040.015625 257.313599 189556.515625 257.330536 91625.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016346923 PEPMASS=215.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCN INCHI=InChI=1S/C13H30N2/c1-3-4-5-6-7-10-13(2)15-12-9-8-11-14/h13,15H,3-12,14H2,1-2H3 INCHIAUX=IPYYPQJZFTUFKW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346923 SCANS=3896 72.081497 6500671.5 79.752411 38792.78125 85.101784 67046.734375 92.552368 245738.65625 112.229233 38765.070312 122.190987 41154.867188 130.001953 39479.628906 144.174484 391022.875 198.20253 79301.414062 198.221451 4591843.5 215.247864 3011879.25 215.268982 106508.8125 236.362701 57204.980469 237.901428 45266.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016346924 PEPMASS=215.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCN INCHI=InChI=1S/C13H30N2/c1-3-4-5-6-7-10-13(2)15-12-9-8-11-14/h13,15H,3-12,14H2,1-2H3 INCHIAUX=IPYYPQJZFTUFKW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:4683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346924 SCANS=3897 51.623459 1524.095703 60.18993 1680.327759 67.690666 1512.757935 69.320503 1581.616699 72.0774 2361.570801 72.081467 63101.070312 77.184753 1629.308228 89.107773 4643.38916 92.552383 2451.403809 110.573303 1613.077148 115.39579 1953.520508 115.607986 1978.185791 115.868233 1904.183228 144.174698 2561.007568 151.111649 2051.757812 154.334122 1894.120361 157.13472 1904.037964 159.185806 4791.700684 163.00238 1846.987183 169.169296 6322.288574 186.547348 1658.84375 189.928757 1822.863647 198.204514 2632.83667 198.221573 41257.824219 215.140488 3184.723389 215.192337 7553.764648 215.24765 45745.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016346925 PEPMASS=215.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCN INCHI=InChI=1S/C13H30N2/c1-3-4-5-6-7-10-13(2)15-12-9-8-11-14/h13,15H,3-12,14H2,1-2H3 INCHIAUX=IPYYPQJZFTUFKW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:4758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346925 SCANS=3898 59.271111 1524.396729 64.649818 1623.206543 71.085876 2031.246338 72.081497 221307.640625 72.085823 3893.164307 72.509888 1582.91394 75.613564 1929.675171 78.901657 1637.620605 82.805473 1813.014771 84.395866 2003.748657 89.10788 15064.536133 114.091217 4456.79541 131.118042 2289.911865 131.154358 2544.998535 142.158615 3840.106201 144.174911 12651.665039 159.185135 19300.794922 169.169388 3037.701416 196.111618 1656.814209 198.063934 1967.58606 198.202469 3541.541504 198.221466 192533.59375 202.427673 1735.073486 215.193542 12670.079102 215.212067 6696.669922 215.247833 91484.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346926 PEPMASS=288.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCCCC)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-4-6-7-8-9-10-13(3)16-14(15(17)18)12-19-11-5-2/h5,13-14,16H,2,4,6-12H2,1,3H3,(H,17,18)/t13?,14-/m0/s1 INCHIAUX=AAYDZMMROHVEDZ-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346926 SCANS=3899 55.39534 4079.666504 57.07069 11546.586914 58.065849 9532.789062 58.073898 5548.633301 59.069 5170.137207 62.913921 4565.922363 71.086273 19518.640625 72.089493 11257.322266 73.011307 60729.203125 85.101929 13369.498047 86.105324 4890.491211 92.551697 9390.003906 95.060799 44680.625 104.007927 14045.792969 133.033966 158011.546875 136.731705 5403.390137 142.158966 15654.797852 143.036926 17763.375 143.162369 43212.785156 144.040634 19697.017578 144.165787 49396.050781 144.175369 8147.20752 145.0336 1137886.25 145.169083 16078.251953 156.174728 44845.953125 158.599777 5168.526855 159.185425 66146.789062 160.043884 5290.491699 160.063461 6916.155273 160.189087 248872.078125 161.066788 13624.131836 161.192642 270526.4375 162.060333 444177.3125 162.196182 50886.726562 197.272522 5429.833984 232.246277 6446.009277 256.505463 5188.379883 286.184052 14786.204102 288.200867 2077434.625 288.285309 7232.860352 288.335754 516401.9375 288.361908 4199.716797 288.371155 8535.90332 END IONS BEGIN IONS TITLE=CCMSLIB00016346927 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCCCCCC)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-4-6-7-8-9-10-13(3)16-14(15(17)18)12-19-11-5-2/h5,13-14,16H,2,4,6-12H2,1,3H3,(H,17,18)/t13?,14-/m0/s1 INCHIAUX=AAYDZMMROHVEDZ-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch5_P5_E12.mzML:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346927 SCANS=3900 52.109119 3222.317627 56.05909 3294.682617 56.953072 2711.874756 57.070641 9904.918945 61.759201 3676.210449 65.917976 3319.872314 70.292877 2872.784424 71.086151 23531.945312 73.011383 376780.53125 73.014633 3941.323242 74.006561 6518.273926 85.10186 17605.490234 88.039833 5951.758301 92.549149 6199.180664 92.554161 6671.820312 99.026588 8285.969727 102.714493 3594.37915 112.682983 3458.52417 120.011543 13243.645508 120.794243 4141.529297 133.034348 9002.707031 144.174667 38864.109375 145.008026 11113.068359 145.031723 1500768.25 145.055603 11446.686523 156.174759 8496.767578 159.185074 6770.198242 160.188339 7052.477051 161.191666 10090.174805 162.058578 88910.320312 200.147064 17379.845703 214.179337 17195.537109 242.192841 3925.619873 246.153625 16853.732422 288.198914 490271.0 288.335022 12277.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016346928 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-9-12(2)16-13(15(19)20)10-8-11-14(17)18/h12-13,16H,3-11H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=VGFWHXDYAVLSBO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346928 SCANS=3901 57.07069 30634.535156 60.042831 2961.869141 60.04525 38181.820312 62.271111 2448.071533 69.070793 3102.673096 70.029449 6132.505859 71.082451 4048.868896 71.086243 71495.539062 72.052834 3587.837402 72.08136 7488.703125 73.0653 5473.588867 74.060608 4748.748047 84.044922 24354.332031 85.101677 44283.289062 88.039772 29961.605469 91.478531 2510.791992 95.060966 2769.925293 102.05526 873527.125 102.069328 7747.652344 116.070862 4426.036621 117.054787 4118.458984 120.06559 330396.28125 127.259422 2453.392578 130.049835 30056.890625 133.034119 5222.026367 144.065338 826558.25 145.034058 31162.539062 145.049377 124070.265625 146.096848 4795.337891 162.061539 13485.289062 162.075745 259500.546875 162.112671 3357.76123 198.221313 26148.384766 212.351883 2991.246338 214.180496 5230.019043 228.195419 400796.96875 246.203262 14718.623047 270.221436 7657.510742 270.279358 5310.765625 288.216583 1015110.8125 288.28421 70430.929688 288.317719 4108.94873 END IONS BEGIN IONS TITLE=CCMSLIB00016346929 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-9-12(2)16-13(15(19)20)10-8-11-14(17)18/h12-13,16H,3-11H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=VGFWHXDYAVLSBO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346929 SCANS=3902 54.611279 65432.09375 55.01889 246389.1875 56.050331 172935.171875 57.068001 89687.242188 57.070709 1086091.625 68.077873 70094.460938 70.065826 153026.640625 71.082443 167767.546875 71.086212 2599733.75 73.155312 85814.429688 85.101677 2200720.5 90.790771 70451.210938 92.547997 191753.8125 92.554466 354441.3125 94.165222 78138.21875 98.060364 17141702.0 99.044159 210180.328125 116.070686 17082712.0 144.041992 185591.625 144.065308 30466906.0 145.049805 488935.09375 162.07576 22543402.0 242.186172 137094.46875 242.210907 2577001.75 242.233643 83215.484375 288.14917 393227.90625 288.165039 150215.859375 288.216187 47769608.0 288.282196 352292.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346930 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-9-12(2)16-13(15(19)20)10-8-11-14(17)18/h12-13,16H,3-11H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=VGFWHXDYAVLSBO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346930 SCANS=3903 52.80447 88654.890625 55.01878 242014.09375 56.0504 195078.453125 57.07074 1485795.0 70.065819 110836.242188 71.086227 3450931.0 72.052917 229206.40625 85.101723 2738039.5 92.548233 506916.6875 92.554802 490009.9375 98.060417 24390488.0 99.044434 539756.5 116.070763 24419092.0 144.042114 335624.875 144.065384 44755976.0 145.048874 612892.25 162.075836 37404592.0 195.41449 134625.4375 201.129807 139954.578125 215.065674 122497.085938 242.185852 175100.703125 242.210846 4102429.5 282.652069 136985.53125 288.149231 665148.875 288.165314 302168.15625 288.216339 83807896.0 288.28241 599616.8125 288.301392 203171.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016346931 PEPMASS=294.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-15(2)19-13-12-16-10-11-17(20)18(14-16)21-3/h10-11,14-15,19-20H,4-9,12-13H2,1-3H3 INCHIAUX=XCIHIQXYTFFZHI-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346931 SCANS=3904 51.271271 91412.585938 57.07082 182951.46875 58.06588 272261.59375 71.086166 816140.0 73.559288 104705.226562 78.506287 92490.390625 85.10173 535311.125 91.054672 2531903.25 95.044037 166526.53125 95.049606 1399679.0 96.734047 96622.140625 96.816269 88844.804688 119.049187 5824935.0 123.079987 560917.0625 129.633408 95607.09375 136.051514 764320.0625 137.059662 722668.9375 144.174637 2132586.75 149.087708 109422.0625 151.027908 151842.90625 151.049515 974989.125 151.055588 377645.875 151.07518 123281848.0 151.100433 794662.625 151.107483 301410.0 156.174316 1974006.0 165.091171 258082.953125 166.085831 132436.75 168.101547 1694638.625 179.106781 197624.953125 182.93605 86640.625 207.326233 113490.132812 277.214081 604847.75 294.173401 440008.875 294.242218 67443224.0 294.295258 396406.15625 294.311432 383411.28125 308.321167 122816.585938 317.909973 105096.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016346932 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-3-4-5-6-7-8-14(2)20-16-11-9-15(10-12-16)18(23)19-13-17(21)22/h9-12,14,20H,3-8,13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=JDBURGVFVQJVLO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346932 SCANS=3905 53.784882 15441.051758 57.068439 15947.52832 57.07069 91947.585938 60.045151 22061.949219 61.545071 74899.59375 71.08622 247374.671875 76.970177 17452.388672 85.1017 147578.171875 92.050003 92540.164062 92.549393 24748.6875 94.065498 105537.132812 103.077606 20811.4375 106.065376 129640.554688 110.059853 23446.898438 119.03775 25148.886719 119.073601 28509.273438 120.026939 49445.070312 120.044434 8759304.0 149.070786 73195.953125 150.091415 216683.71875 150.476288 20663.574219 178.085785 57562.273438 178.239883 19289.242188 183.207077 18990.402344 194.021011 19600.917969 195.076172 2925632.5 221.092941 23772.435547 232.205551 438983.71875 232.228622 30348.537109 246.085114 42854.277344 246.117233 70473.742188 246.132355 266378.5625 246.142639 221921.34375 246.184753 34512992.0 246.226715 167979.46875 246.237823 244389.140625 246.252396 102673.09375 246.267349 41494.160156 289.38623 19896.902344 321.216095 537368.5625 321.253021 268745.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016346933 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-3-4-5-6-7-8-14(2)20-16-11-9-15(10-12-16)18(23)19-13-17(21)22/h9-12,14,20H,3-8,13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=JDBURGVFVQJVLO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346933 SCANS=3906 51.480129 2905.156982 53.220619 2683.539795 57.070831 8891.133789 58.51498 3005.51001 59.551601 3050.227051 60.665241 3155.788574 61.54504 16194.100586 65.609543 4203.760742 70.110909 3402.139648 71.086258 31167.755859 71.2584 2991.101807 73.595154 3144.733398 74.591003 3404.160156 81.434631 3440.813965 85.101608 24332.197266 91.054352 4303.86377 91.091438 3179.93042 92.049797 17262.009766 92.548477 8844.414062 92.554771 11808.041016 94.065613 14372.044922 95.085747 4214.631348 106.065498 7961.629395 110.060303 8804.456055 115.064552 3066.530273 119.037376 5294.683594 119.073868 8030.903809 119.085403 9424.237305 120.044479 1361083.125 120.062859 10774.246094 136.112045 11990.865234 140.6819 3718.311279 144.174088 9861.873047 145.133118 4993.794434 149.070923 12274.302734 150.091309 13877.103516 153.147552 3980.696045 161.118393 4154.783691 178.085953 39565.871094 187.143463 13555.53418 195.076263 447898.40625 195.112701 5641.620117 222.095673 4432.73877 232.204681 27546.111328 246.11673 16085.482422 246.132446 47721.945312 246.142914 44544.84375 246.184845 6499591.5 246.227036 29112.289062 246.237885 49310.566406 246.252426 14278.078125 246.28511 8202.719727 321.189087 3655.357666 321.216522 71911.625 321.252869 20667.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016346934 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-3-4-5-6-7-8-14(2)20-16-11-9-15(10-12-16)18(23)19-13-17(21)22/h9-12,14,20H,3-8,13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=JDBURGVFVQJVLO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346934 SCANS=3907 57.070782 6806.621094 61.54501 11879.37793 68.182297 2505.622314 71.086151 22011.822266 73.93586 2686.892822 85.10186 18859.445312 86.096947 4734.783203 91.05471 12054.333008 92.049759 14177.283203 92.55278 2998.874023 94.06559 12246.071289 95.085907 16148.079102 106.065742 3285.824707 110.060593 4959.060059 119.037651 4105.605957 119.073448 6029.570801 119.076874 4227.943359 119.085587 32800.535156 120.044456 988975.875 128.106979 11504.719727 133.101212 3137.040283 136.111969 40738.152344 145.133514 25352.587891 149.070862 3872.639404 162.091354 16672.125 169.132095 4230.526367 175.136932 3487.92041 187.126389 4812.519531 187.143814 90096.773438 188.144638 3321.203369 193.21788 3163.046631 195.076187 349712.125 224.181992 3127.156494 246.070206 5080.893066 246.117538 11025.313477 246.131989 39497.058594 246.143051 34146.632812 246.184799 5340259.5 246.226929 27627.570312 246.237625 38003.0 246.252472 13153.556641 246.283371 4633.064453 289.153229 7900.625488 308.427094 4170.608887 321.180939 2946.412842 321.21698 55413.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016346935 PEPMASS=321.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-3-4-5-6-7-8-14(2)20-16-11-9-15(10-12-16)18(23)19-13-17(21)22/h9-12,14,20H,3-8,13H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=JDBURGVFVQJVLO-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346935 SCANS=3908 54.67836 1686.585205 55.91309 1977.00061 59.13575 2099.984863 61.083759 1978.969727 71.086037 5911.754395 71.982712 25370.236328 79.230324 2020.62439 80.405762 2344.833496 85.101517 4533.876953 86.010017 3576.49585 86.015373 110812.289062 86.02076 3597.414307 86.84951 1991.434692 90.977211 16106.959961 92.255157 2363.9375 92.553513 2212.943604 114.091469 5235.005371 120.044456 151091.171875 120.051514 2082.706299 132.10144 10653.991211 132.975952 2528.056396 154.001678 5047.773926 154.083374 5160.916016 195.076324 60464.707031 200.44783 2392.795898 217.028061 6529.925293 221.58429 2054.962158 246.184769 233354.796875 258.242584 31086.072266 321.226562 15768.585938 321.256165 2415.729004 END IONS BEGIN IONS TITLE=CCMSLIB00016346936 PEPMASS=347.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H30N2O3/c1-3-4-5-6-7-8-14(2)22-19(20(24)25)11-15-13-21-18-10-9-16(23)12-17(15)18/h9-10,12-14,19,21-23H,3-8,11H2,1-2H3,(H,24,25)/t14?,19-/m0/s1 INCHIAUX=PHANDJZGDWUYMH-PKDNWHCCSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346936 SCANS=3909 51.015701 213031.015625 56.050301 177824.65625 57.070721 448861.6875 60.100071 81328.65625 63.265202 95173.335938 71.086182 1715138.375 74.024323 3937266.25 74.539047 98627.953125 79.010551 98247.429688 81.657448 100685.4375 82.783142 95243.4375 85.101662 763289.25 92.551086 1063521.0 102.048363 220970.3125 102.055252 6270711.0 102.060593 95586.195312 102.062309 187382.953125 105.192642 98852.40625 115.054604 122207.039062 116.070236 141941.796875 117.092743 101644.203125 120.080887 124297.804688 131.048813 143982.90625 132.080658 280001.28125 133.051941 226136.890625 134.059921 2277567.0 144.174423 2562146.25 146.060394 343845.90625 148.075439 55467300.0 148.099701 402686.3125 157.135666 111498.914062 158.059769 955927.5 159.06839 370598.125 160.039627 277867.59375 160.075485 6297198.0 162.054657 28935322.0 175.086227 1290220.25 186.054611 2475728.5 187.311813 130566.578125 200.16423 20551840.0 204.014786 159937.84375 204.025223 585781.5 204.065247 93321560.0 204.105133 521134.40625 219.288071 107720.882812 221.091858 1796024.625 301.226288 1610080.875 313.809998 131750.578125 330.205078 698848.1875 347.232178 38220180.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346937 PEPMASS=347.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H30N2O3/c1-3-4-5-6-7-8-14(2)22-19(20(24)25)11-15-13-21-18-10-9-16(23)12-17(15)18/h9-10,12-14,19,21-23H,3-8,11H2,1-2H3,(H,24,25)/t14?,19-/m0/s1 INCHIAUX=PHANDJZGDWUYMH-PKDNWHCCSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346937 SCANS=3910 51.363621 2555.6521 52.498032 2268.501709 57.07066 6224.516602 65.437523 2375.719482 71.086212 17509.96875 71.708038 2405.359375 72.114738 2281.930908 74.024307 45132.828125 84.081284 2680.599854 85.101761 14384.056641 92.553978 3713.75708 97.759323 2423.343506 102.055328 61780.398438 112.047539 2358.057373 120.080833 2939.889648 126.072403 5073.670898 128.10733 3106.518066 129.103302 3151.52002 130.086792 2939.002197 132.080948 3675.695312 133.052017 2682.004639 134.059952 26041.160156 137.659714 2321.299561 143.117645 3873.826416 144.174377 14467.72168 145.133224 19768.091797 145.861954 2843.976074 147.257889 2593.746582 148.07547 450833.78125 151.075119 9354.922852 152.028 7320.925781 158.05986 10776.835938 160.039368 3187.93335 160.075546 73733.351562 161.128403 3474.366943 162.054688 375162.3125 162.090973 4236.154297 168.101822 2845.655273 175.08609 14906.458008 180.101547 20766.544922 186.054718 35038.027344 200.164337 114605.789062 200.178802 2751.760986 203.138687 68195.828125 204.065292 705446.0625 220.748093 2559.38623 221.091431 10317.896484 269.170197 4267.963379 279.171448 3586.171631 301.228027 7480.937012 329.261444 14177.764648 330.204437 4939.567871 345.544708 2519.763184 347.231049 186178.25 347.272491 5720.463379 END IONS BEGIN IONS TITLE=CCMSLIB00016346938 PEPMASS=347.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H30N2O3/c1-3-4-5-6-7-8-14(2)22-19(20(24)25)11-15-13-21-18-10-9-16(23)12-17(15)18/h9-10,12-14,19,21-23H,3-8,11H2,1-2H3,(H,24,25)/t14?,19-/m0/s1 INCHIAUX=PHANDJZGDWUYMH-PKDNWHCCSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346938 SCANS=3911 51.01569 126699.554688 57.070679 346186.65625 58.694889 62642.472656 65.944504 65508.449219 68.501266 74928.125 71.08625 788706.375 74.020332 164793.015625 74.024307 2767892.25 75.13723 66024.21875 85.10173 676526.3125 86.4599 72327.53125 92.55378 131991.625 92.730568 74142.109375 101.075447 80781.578125 102.055283 4568123.5 102.062317 112353.890625 102.448936 68712.320312 116.070953 134437.96875 118.011414 80990.359375 120.080582 127773.882812 132.080734 211950.90625 134.059814 1358287.625 144.174591 1411785.0 146.060242 149040.765625 148.075439 36696116.0 148.099777 284015.53125 148.30722 71781.210938 158.059799 716281.6875 159.067612 261800.421875 160.039215 289762.5 160.06514 70814.53125 160.075424 4068980.5 160.088867 163158.0625 162.054672 17469314.0 175.086227 938616.3125 186.054642 1630340.25 198.722076 83433.148438 200.164215 14078744.0 204.025085 429964.21875 204.065262 64219120.0 204.105118 357075.375 206.599899 85197.875 210.816162 79240.226562 221.091736 1019069.5625 244.318893 79766.90625 301.227264 942878.125 330.204803 538724.0 332.506592 91130.335938 347.232147 23532942.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346939 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCCC(=O)O INCHI=InChI=1S/C15H31NO2/c1-3-4-5-6-8-11-14(2)16-13-10-7-9-12-15(17)18/h14,16H,3-13H2,1-2H3,(H,17,18) INCHIAUX=LXPORZNVGPTCNE-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346939 SCANS=3912 57.070709 1035921.5 57.342091 94598.492188 64.559517 316250.5625 64.562523 110114.25 69.070572 1655555.75 70.388474 109058.570312 71.086197 2480455.75 73.065514 410462.625 76.759911 109722.203125 79.054901 1177607.625 84.565651 107721.320312 85.101662 2162836.0 92.550331 633224.4375 96.081139 2271300.25 96.086792 201794.890625 97.065109 1749460.75 103.054291 103456.804688 114.091507 32522410.0 115.075523 3876613.25 130.065521 310114.90625 131.072983 143133.0 132.065369 269923.875 132.093918 328624.34375 132.101791 22072614.0 144.173965 141979.9375 168.257843 118401.5625 193.9664 124123.804688 222.128098 178996.875 258.152863 224018.796875 258.18576 1065061.25 258.198883 927737.125 258.242249 144826896.0 258.28775 664580.3125 258.299225 960210.1875 258.31485 324995.09375 258.330688 178505.265625 258.362335 152083.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016346940 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-11-14(2)18-13-10-9-12-16(17(21)22)19-15(3)20/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t14?,16-/m0/s1 INCHIAUX=QSFBWHXFGFPDMK-WMCAAGNKSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346940 SCANS=3913 56.05051 322421.84375 57.070789 1013448.375 57.747269 227664.359375 60.04512 588327.5625 67.055 252169.03125 68.421387 243837.640625 69.070679 261642.6875 71.086304 2958004.0 72.603996 238236.515625 78.814194 743210.9375 78.818428 296058.25 84.081337 47966032.0 85.065407 1629337.875 85.1017 2948478.5 86.097054 717533.9375 92.548576 692275.6875 92.554718 758580.25 101.107567 3301656.75 102.091438 339446.875 111.091904 395423.0 112.076111 2078306.75 126.091377 19004086.0 128.07077 383771.4375 128.106873 940452.25 129.064758 296378.34375 129.094864 1771198.0 129.102219 102879272.0 130.0784 419970.34375 130.086197 34900440.0 143.118469 258052.078125 144.102264 554628.75 144.174637 1146986.625 145.133881 707895.625 147.100601 440590.5 147.103699 286020.1875 147.112625 15425076.0 147.124481 425123.09375 153.102036 8741541.0 154.086227 2105741.75 171.112503 9046440.0 172.096497 13006304.0 189.123154 47150204.0 210.221115 7581652.0 212.237961 433503.9375 227.248581 638478.625 228.231827 2899878.25 237.32309 261685.34375 255.242599 5097379.0 273.253113 11099862.0 279.242035 451690.5625 297.252411 1164715.0 315.163788 1000186.9375 315.187836 2735039.0 315.203247 2484361.25 315.263702 414602368.0 315.325043 1988489.875 315.340576 2921795.0 315.360962 945049.75 315.425171 400561.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346941 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-11-14(2)18-13-10-9-12-16(17(21)22)19-15(3)20/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t14?,16-/m0/s1 INCHIAUX=QSFBWHXFGFPDMK-WMCAAGNKSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346941 SCANS=3914 51.039879 111635.117188 57.07077 730416.875 60.045151 237351.796875 61.621471 141120.03125 63.50153 127305.953125 67.054947 124722.523438 67.453522 133131.453125 71.086243 1583282.125 76.899857 150051.90625 78.814346 350205.90625 84.081291 23583912.0 85.065224 684492.25 85.101639 1457699.125 86.096947 430063.0 92.55162 468401.09375 101.107552 1428581.25 102.09182 302221.59375 111.091309 176133.90625 112.075783 939827.9375 123.388992 164051.171875 126.091263 8263909.5 128.070343 221050.65625 128.106857 561054.75 128.222519 140420.96875 129.102142 47160628.0 129.122131 323085.125 130.086121 15644473.0 130.10025 214472.78125 144.101288 283759.9375 144.174194 722129.0 145.133118 303229.875 147.112534 7217377.0 153.101944 4273574.0 154.085999 1168915.875 171.11235 3762138.0 172.096512 5803102.5 172.111588 223337.21875 189.123062 22530524.0 210.220963 3355743.0 212.23587 212540.125 227.248154 430556.90625 228.23143 1268271.75 238.213638 155053.859375 255.24231 2624020.75 271.273346 194961.59375 273.252991 5421950.0 279.242004 381005.59375 297.252625 675129.375 315.187164 1280757.625 315.201904 838933.75 315.263519 184191904.0 315.324066 1212129.625 315.339752 1499575.5 315.361023 483320.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346942 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-11-14(2)18-13-10-9-12-16(17(21)22)19-15(3)20/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t14?,16-/m0/s1 INCHIAUX=QSFBWHXFGFPDMK-WMCAAGNKSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346942 SCANS=3915 51.372421 94434.5625 51.5443 97430.242188 52.885601 120654.5 57.070702 337209.65625 59.087471 104421.179688 59.34853 104507.25 60.045101 281428.53125 60.325272 102830.773438 66.721474 207980.46875 71.086243 909935.375 78.814484 211770.6875 84.081291 14528761.0 84.085213 219451.953125 85.065231 520180.15625 85.101646 813351.3125 86.096718 300499.75 92.550728 425829.96875 101.107681 833770.125 102.091591 222129.46875 112.076019 434492.4375 126.09127 5832823.0 126.100677 270394.96875 128.106506 228813.328125 129.102127 32386522.0 130.086105 10760316.0 144.174789 288183.6875 145.133698 138299.75 147.112549 4686361.5 153.102005 2831619.5 154.085846 498934.84375 171.112213 2625015.25 172.096436 4128735.25 189.123062 13833157.0 210.221008 2165612.5 227.247421 168887.421875 228.232086 928127.5625 255.241989 1687847.875 273.252869 3910918.5 279.240234 196573.078125 282.775024 152235.484375 285.751312 130703.945312 297.253937 380430.0625 315.165039 281228.3125 315.187653 959716.375 315.202728 845647.9375 315.263458 137274448.0 315.324707 690654.625 315.340393 1012589.25 315.384033 212945.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016346943 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-11-14(2)18-13-10-9-12-16(17(21)22)19-15(3)20/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t14?,16-/m0/s1 INCHIAUX=QSFBWHXFGFPDMK-WMCAAGNKSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346943 SCANS=3916 57.070808 551991.5625 60.045021 667585.6875 61.758221 216676.0625 63.23801 231081.96875 70.974388 246935.703125 71.086258 2013916.375 74.643089 224894.75 76.426048 211020.21875 78.814377 534049.6875 84.081306 29492152.0 85.065277 844762.5 85.101509 1329254.625 86.097 668352.75 92.552528 717899.75 101.107437 1958747.0 101.668869 268836.8125 111.346779 235906.40625 112.075943 1492098.0 113.060013 229057.78125 126.09127 11006193.0 126.100693 484499.5 128.070633 330739.625 128.10704 411753.59375 129.102173 66788124.0 129.121933 358848.875 130.086166 21333546.0 144.101624 628098.0625 144.174362 703287.125 145.133087 305166.34375 147.11264 10011504.0 147.124649 283826.21875 153.10202 6098253.5 153.113892 475159.40625 154.085983 873883.75 171.112701 5094212.0 172.096481 8580388.0 186.332428 251474.109375 189.123108 32825738.0 210.221252 4564287.5 227.248047 386685.75 228.231277 1662122.625 255.242493 2831311.75 273.25296 7506526.5 279.241974 398409.9375 297.25415 1031010.125 315.165466 710316.8125 315.187286 2181550.0 315.202942 1709200.125 315.26358 300619200.0 315.32486 1599662.875 315.339966 2204359.0 315.361298 708679.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016346944 PEPMASS=337.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-4-5-6-7-8-11-14(2)18-13-10-9-12-16(17(21)22)19-15(3)20/h14,16,18H,4-13H2,1-3H3,(H,19,20)(H,21,22)/t14?,16-/m0/s1 INCHIAUX=QSFBWHXFGFPDMK-WMCAAGNKSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346944 SCANS=3917 52.34708 1814.106201 70.065628 3122.835938 86.09671 7602.469238 88.039803 24323.044922 91.054779 4136.72998 108.762733 2235.413086 112.076157 12572.128906 120.080978 32486.470703 121.064407 2594.974121 130.086166 324916.5 136.038971 4915.105957 148.07579 2457.374268 158.851303 2314.817871 175.087097 11019.994141 178.03891 2351.839355 180.086517 1786.42041 180.101593 68404.648438 189.137833 2911.401855 190.523621 2189.001709 194.078659 16914.931641 200.071426 5135.990723 217.133026 53945.070312 226.4561 2371.708984 228.341858 2402.888428 235.108093 12483.53418 245.090973 3009.032471 249.229279 4109.332031 260.0914 5995.138184 262.161407 17548.419922 277.154297 115399.257812 277.223785 26245.744141 277.250488 3020.598633 280.173462 17932.228516 319.107117 2359.479248 319.164459 3118.757568 337.136139 2201.895508 337.176727 122321.640625 337.244995 262719.53125 337.329681 3047.569824 END IONS BEGIN IONS TITLE=CCMSLIB00016346945 PEPMASS=262.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C)Cc1ccccc1 INCHI=InChI=1S/C18H31N/c1-4-5-6-7-9-12-16(2)19-17(3)15-18-13-10-8-11-14-18/h8,10-11,13-14,16-17,19H,4-7,9,12,15H2,1-3H3 INCHIAUX=FXMVCUJZSABXJY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346945 SCANS=3918 51.02404 25475.017578 51.0588 21464.220703 54.88163 21142.123047 56.685982 20307.058594 57.070759 175883.953125 60.19669 27005.064453 62.981361 22703.828125 65.562141 66498.648438 69.07061 48599.179688 71.086304 430079.59375 85.101677 411643.28125 91.043022 57504.515625 91.05471 10345778.0 91.066277 61742.304688 92.549889 49958.640625 105.069939 54962.421875 108.071251 27023.537109 119.08564 11698230.0 119.103271 84410.1875 120.08094 178339.75 133.101044 45156.699219 134.096252 47138.679688 136.075302 88767.859375 136.111954 2028959.875 144.17453 655994.0625 146.095779 39087.632812 148.111679 69426.273438 156.809677 29626.660156 170.190094 55385.136719 188.143402 122714.851562 215.930313 36522.09375 217.906219 37575.304688 225.438065 29511.173828 239.714432 39507.660156 244.205536 977935.0 245.226425 54681.058594 262.193481 156839.21875 262.219086 1063288.5 262.252472 25660586.0 262.309937 188882.8125 262.328033 83986.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016346946 PEPMASS=367.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C19H34N4O3/c1-4-5-6-7-8-9-15(2)21-11-10-18(24)22-17(19(25)26)12-16-13-20-14-23(16)3/h13-15,17,21H,4-12H2,1-3H3,(H,22,24)(H,25,26)/t15?,17-/m0/s1 INCHIAUX=LXIQHJWLXABBIY-LWKPJOBUSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346946 SCANS=3919 52.792839 8017.777344 53.024689 12501.518555 55.01915 13439.785156 56.55624 8403.745117 58.063358 12466.411133 58.06596 157433.59375 66.566238 11345.279297 72.045151 16185.591797 81.045753 11849.890625 82.053261 20659.130859 85.101517 13379.970703 91.31002 9795.454102 92.553459 38777.410156 93.045242 9965.352539 95.060913 16372.053711 110.071503 1779383.75 111.055511 57148.210938 121.039932 48304.957031 122.071213 24258.164062 134.071045 27770.435547 136.086227 9816.121094 144.174698 11032.764648 146.070801 16216.237305 152.056732 19414.550781 152.08165 3070331.0 153.06572 277794.96875 156.17453 733649.125 164.081635 525990.625 166.097382 44524.949219 170.092148 2918146.0 170.191055 14385.526367 180.06012 20487.226562 180.076477 1256280.375 181.108459 34817.738281 192.076416 148569.640625 194.092148 341999.875 206.092224 36178.382812 212.060089 34873.351562 212.102646 5713126.5 212.143845 29032.826172 214.179672 11309.523438 224.102631 1631509.375 241.129135 49892.753906 367.269684 4444397.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346947 PEPMASS=367.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C19H34N4O3/c1-4-5-6-7-8-9-15(2)21-11-10-18(24)22-17(19(25)26)12-16-13-20-14-23(16)3/h13-15,17,21H,4-12H2,1-3H3,(H,22,24)(H,25,26)/t15?,17-/m0/s1 INCHIAUX=LXIQHJWLXABBIY-LWKPJOBUSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346947 SCANS=3920 53.024921 208511.625 55.05748 93753.09375 56.0746 98763.578125 57.070789 127618.351562 58.065948 2083980.25 66.660789 94808.421875 71.086151 431888.625 72.045273 155095.515625 72.081467 133885.21875 73.758713 100456.460938 80.606117 95471.507812 82.669128 132091.78125 83.060913 254004.28125 85.101578 264206.5 91.815971 234752.5625 92.5494 183376.015625 94.670631 111162.023438 95.061409 376295.9375 96.068451 1443634.125 96.074226 135412.890625 97.076378 466677.625 103.547272 110481.460938 109.076263 22166094.0 124.087044 2311942.5 125.070778 294015.875 126.093163 216253.34375 126.102608 5246599.5 135.055237 270706.3125 136.086716 176027.96875 139.695053 118934.609375 150.102509 2159508.5 151.086716 339344.15625 152.082245 218599.328125 153.065643 7383291.0 156.17453 8297238.5 157.686783 116542.695312 166.097076 1575275.75 168.112915 13556082.0 170.092163 19291570.0 170.190552 348604.375 179.128922 644862.625 180.10112 74158.617188 180.112808 4092828.25 180.128998 121607.726562 184.205673 207882.234375 194.092102 5532614.5 197.139481 2581595.5 206.09288 457079.90625 212.060699 539860.125 212.102631 67325904.0 215.211624 401585.625 216.19574 1555118.625 224.102585 23442174.0 224.510101 114352.726562 241.103302 181541.484375 241.129013 14688082.0 296.231964 219536.09375 305.268433 158082.890625 323.279419 716479.375 367.146393 251320.78125 367.174316 731106.4375 367.192932 565082.0 367.269714 102731816.0 367.346375 576886.75 367.365387 712751.8125 367.393555 273290.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016346948 PEPMASS=421.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C23H36N2O5/c1-4-5-6-7-9-12-17(2)24-19(16-21(26)27)22(28)25-20(23(29)30-3)15-18-13-10-8-11-14-18/h8,10-11,13-14,17,19-20,24H,4-7,9,12,15-16H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=ISYJQYJDRHVFFM-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346948 SCANS=3921 56.41724 52257.59375 57.04031 52116.742188 57.070751 159923.015625 65.875648 55080.910156 67.825043 55805.867188 69.463364 52834.371094 70.029427 264034.90625 71.086197 541713.875 71.643547 54550.765625 85.101768 367415.125 88.039818 4994952.0 88.044731 73639.414062 88.047722 81461.726562 91.054558 368259.6875 91.821297 59839.476562 92.548973 87419.085938 92.55468 90623.5625 98.023727 54864.941406 98.060562 96761.679688 103.054916 87959.367188 116.070847 814912.3125 120.080887 6716622.5 120.088242 79523.140625 121.064903 295262.03125 130.056976 60454.667969 130.064865 347174.5625 130.145386 56712.136719 131.04892 246242.3125 137.78627 66079.507812 144.174469 87981.023438 147.091354 104525.296875 149.899506 71645.929688 163.074997 611287.0 170.190262 631086.625 172.075287 333066.9375 175.086395 5081586.5 180.101608 12666088.0 182.060135 119341.054688 189.101822 246227.140625 190.085846 449712.0625 196.169205 95176.125 200.051468 60009.222656 200.070358 3009226.75 203.080978 351909.6875 203.117645 135477.9375 214.179764 24621496.0 214.222 145739.015625 217.096939 1031632.3125 217.335342 71902.984375 218.08075 367783.8125 228.065155 422368.53125 235.107315 8193112.5 245.091385 1051169.125 246.076416 77188.828125 249.123077 80714.257812 258.243286 120668.242188 260.091309 2715642.5 263.101837 444046.25 263.138184 667957.0 277.117859 1594586.25 278.101776 143519.75 295.128174 2690962.0 301.226624 1481331.375 328.381683 55481.460938 361.247803 7940028.0 366.520996 63588.019531 403.25592 134013.796875 421.26886 18610164.0 421.385956 123056.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016346949 PEPMASS=421.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C23H36N2O5/c1-4-5-6-7-9-12-17(2)24-19(16-21(26)27)22(28)25-20(23(29)30-3)15-18-13-10-8-11-14-18/h8,10-11,13-14,17,19-20,24H,4-7,9,12,15-16H2,1-3H3,(H,25,28)(H,26,27) INCHIAUX=ISYJQYJDRHVFFM-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346949 SCANS=3922 53.544319 469808.0625 55.817379 305499.53125 57.07069 1464860.875 70.029228 1964433.125 71.086197 5059078.0 73.546494 322037.46875 75.935242 396748.25 85.1017 3238452.75 88.03981 47461052.0 88.04425 562129.0 91.054604 4002376.0 92.548157 645676.75 92.554581 1349215.0 96.887779 357621.0 98.059601 385431.625 103.054932 936448.625 113.518639 367668.21875 116.070717 7048543.5 119.072807 448381.03125 120.080856 61269632.0 121.065079 3041743.5 130.065109 3156134.25 131.048935 2516964.25 144.174698 928073.625 146.096924 393255.375 147.091629 922165.4375 148.075241 624572.625 161.849976 375614.0625 163.074982 7504390.5 170.190048 6157077.5 172.075439 3106089.25 175.086304 49298588.0 180.101593 121585696.0 182.060165 913526.9375 189.101883 2611430.0 190.085831 3563940.75 196.169998 668581.6875 197.174698 485291.40625 200.051147 648776.3125 200.070312 27736528.0 200.089172 619385.9375 203.081406 3091993.5 203.117355 1800271.875 214.137909 1090391.5 214.179749 219453728.0 214.221832 1132489.0 217.096786 8938339.0 218.080643 4383015.0 228.064804 3418174.5 235.107254 76426424.0 242.079803 616749.1875 245.091461 9480291.0 246.075729 799380.875 249.125336 393453.1875 260.091248 22436472.0 263.102234 4214643.0 263.138489 6254459.5 273.232391 829254.0625 277.09375 279582.1875 277.117828 11213247.0 278.101044 1408862.125 295.128357 20897306.0 301.226654 13201403.0 361.247833 67840688.0 403.259735 754187.8125 421.268799 128001848.0 421.385162 1079463.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346950 PEPMASS=353.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H32N4O3/c1-3-4-5-6-7-8-14(2)20-10-9-17(23)22-16(18(24)25)11-15-12-19-13-21-15/h12-14,16,20H,3-11H2,1-2H3,(H,19,21)(H,22,23)(H,24,25) INCHIAUX=YIWPTECMWLHIPV-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346950 SCANS=3923 55.019009 431996.625 56.050171 264644.8125 57.070869 607129.6875 58.06596 7785110.0 65.40255 237081.96875 70.33799 257873.6875 70.782097 228736.125 71.086327 942397.6875 72.045013 758818.9375 77.262756 287386.3125 81.045662 548343.6875 82.049316 254235.515625 82.053719 872516.25 83.06089 695843.4375 83.297661 231218.953125 85.101997 504679.0 88.311462 282504.53125 90.050323 467173.46875 90.055443 5437671.0 92.549049 1589867.875 92.555344 675362.125 93.045036 757264.4375 94.891533 334793.25 95.060753 2850436.75 100.507072 275335.25 104.113403 276108.34375 110.041252 273285.28125 110.055763 827543.4375 110.071503 124682232.0 110.087227 940146.4375 112.087341 898870.625 122.071518 830678.4375 126.206833 267600.5625 134.071442 1040738.5 135.607544 311062.375 138.066055 1981417.75 146.070877 348281.375 152.081665 89012520.0 156.050339 620243.5625 156.076599 102562192.0 156.174484 35856416.0 164.08165 14502505.0 180.064423 700200.75 180.076416 33981388.0 181.108398 1443043.375 182.091858 619935.625 192.076447 3376792.25 198.049866 734532.1875 198.087067 123310144.0 198.185837 393967.03125 208.61528 302890.625 209.103348 498978.375 210.087051 42631480.0 216.195511 92192672.0 216.238129 459728.25 227.113129 1856247.625 268.954773 384277.09375 348.775208 395931.09375 353.253967 127270800.0 353.343597 890344.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016346951 PEPMASS=302.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C15H31N3O3/c1-3-4-5-6-7-9-12(2)18-13(14(19)20)10-8-11-17-15(16)21/h12-13,18H,3-11H2,1-2H3,(H,19,20)(H3,16,17,21)/t12?,13-/m0/s1 INCHIAUX=CBFLTPIRAZVWCP-ABLWVSNPSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346951 SCANS=3924 51.89106 291481.0 57.068359 601956.25 57.07077 5229339.0 57.358589 365444.28125 70.065826 40994768.0 70.068947 451940.34375 71.082443 747651.5625 71.086212 13852086.0 71.303078 753925.5625 75.559502 475604.15625 84.683327 398375.75 85.101677 11139248.0 86.060501 601061.75 87.092041 774442.625 92.553017 975340.6875 97.076393 1700913.25 98.060463 804919.4375 104.053001 382927.3125 113.071121 91898992.0 114.055099 17170076.0 114.063072 968782.75 115.086739 32728252.0 116.070709 19971048.0 121.620201 434125.28125 130.097565 983558.9375 131.081329 1025468.3125 133.097321 595143.1875 141.065826 4956121.5 142.049545 2111183.0 144.174484 28673284.0 159.049286 1124358.5 159.076202 194791440.0 176.10347 3983658.25 177.620483 422071.4375 190.763779 449310.9375 194.722122 430168.0625 196.206863 662222.75 239.211212 4109899.0 241.226898 22893652.0 242.185852 995471.375 242.210953 24435750.0 242.237122 453151.15625 256.237671 1294191.875 259.237579 25744472.0 277.413788 444619.625 284.231476 628574.8125 285.151855 1746367.0 285.216705 290378912.0 285.267456 1362749.25 285.282928 2054646.25 297.463898 417250.0625 302.172058 1360140.5 302.243195 207373568.0 304.713776 424902.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016346952 PEPMASS=310.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C18H31NO3/c1-4-5-6-7-8-9-14(2)19(3)13-18(22)15-10-11-16(20)17(21)12-15/h10-12,14,18,20-22H,4-9,13H2,1-3H3 INCHIAUX=ZGBCLRXGCKVSPN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346952 SCANS=3925 57.07066 7937.162109 58.066101 13615.908203 62.96143 2316.306885 65.838966 2330.759766 71.086227 16038.876953 83.315163 2060.785889 85.101723 10938.543945 86.097023 2408.270752 91.054733 20892.742188 92.550461 2634.205322 95.043907 2480.797607 95.049408 9914.266602 97.997887 2348.200439 98.764427 2516.193604 107.049156 6276.01123 112.521591 2380.658691 119.049103 36468.132812 120.081047 8625.294922 121.083893 3131.229248 123.044212 3309.403564 129.55835 2670.332764 134.059906 2685.643799 135.044113 18164.107422 136.051437 3264.50293 137.05954 51241.453125 137.716751 2460.659424 142.158981 27563.904297 143.397964 2571.82251 145.132965 4632.38916 148.075165 5991.056641 149.058868 5398.035156 151.075165 1018960.6875 151.100143 7842.240723 152.078217 6591.083496 156.174545 75964.992188 166.057068 4527.424805 166.086029 597787.0625 167.070023 8852.639648 183.084198 3196.979492 184.096939 43591.453125 194.117401 16827.132812 212.236618 16887.423828 219.255127 3307.529053 243.755524 2737.127441 250.12587 3433.344727 271.274628 21515.865234 277.215363 4931.999512 290.151062 3113.592285 292.22641 598343.8125 309.951935 3100.909668 310.162018 4513.759766 310.236847 525727.375 END IONS BEGIN IONS TITLE=CCMSLIB00016346953 PEPMASS=289.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-3-4-5-6-7-8-12(2)17-14(15(19)20)10-9-13(18)11-16/h12-14,17-18H,3-11,16H2,1-2H3,(H,19,20)/t12?,13?,14-/m0/s1 INCHIAUX=VXXIFUNYWZWNHQ-RUXDESIVSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346953 SCANS=3926 55.055038 50930.449219 56.05043 55016.652344 56.323799 9780.491211 57.070759 31410.210938 71.08625 110241.710938 72.310722 21121.746094 74.024269 72981.867188 82.065689 915303.6875 82.069649 9367.138672 83.049606 15955.767578 84.081306 210018.359375 85.101868 84002.820312 88.291054 9282.695312 92.55175 40472.394531 99.092216 50248.933594 100.076042 1082046.875 100.081009 19115.431641 100.082863 17163.822266 101.059998 26173.443359 106.512169 11139.570312 110.060631 17110.251953 117.102669 11151.634766 127.086113 59474.730469 128.070572 4149491.25 128.095978 13394.820312 128.427948 10875.258789 136.015793 9850.274414 142.391907 11477.6875 144.065414 12899.15332 144.174545 510893.34375 144.186005 23176.033203 145.097015 421008.65625 145.13327 34712.066406 146.080963 691353.375 146.092926 21465.541016 159.753906 11419.313477 163.107361 213245.375 182.18927 17754.53125 200.164932 19295.236328 210.221848 18885.179688 225.232132 84679.726562 226.216141 145048.984375 243.242645 93591.679688 244.226776 192536.28125 253.226364 25804.095703 254.211105 235335.96875 271.237396 965642.3125 272.221954 120527.414062 289.180542 67414.742188 289.194061 48742.027344 289.247955 10440333.0 289.30072 52478.210938 289.314667 72812.3125 289.334381 31712.974609 END IONS BEGIN IONS TITLE=CCMSLIB00016346954 PEPMASS=311.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-3-4-5-6-7-8-12(2)17-14(15(19)20)10-9-13(18)11-16/h12-14,17-18H,3-11,16H2,1-2H3,(H,19,20)/t12?,13?,14-/m0/s1 INCHIAUX=VXXIFUNYWZWNHQ-RUXDESIVSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346954 SCANS=3927 60.700161 2158.744141 71.982773 34845.953125 73.054497 2731.394531 77.80619 3962.30127 86.015358 23909.865234 92.551353 2737.304443 140.066788 2799.434082 144.020157 22824.589844 150.052399 118828.375 166.071304 18520.550781 167.077957 9317.535156 167.101242 3546.578613 167.11528 73307.65625 168.062988 60711.855469 170.189941 63168.0625 178.156326 6740.656738 185.088852 9151.292969 204.06514 7539.421875 215.974594 2949.696045 247.213776 10157.976562 265.22464 42448.675781 267.240387 10973.817383 268.166748 15894.698242 275.208984 48920.683594 276.192657 26130.775391 288.45993 2881.914307 293.219269 839683.5 294.203796 11931.782227 311.154388 13323.978516 311.169861 7932.855469 311.229858 1586660.25 311.290009 6769.791992 311.304901 11028.288086 334.245087 4873.354004 END IONS BEGIN IONS TITLE=CCMSLIB00016346955 PEPMASS=289.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-3-4-5-6-7-8-12(2)17-11-13(18)9-10-14(16)15(19)20/h12-14,17-18H,3-11,16H2,1-2H3,(H,19,20)/t12?,13?,14-/m0/s1 INCHIAUX=DUCRAQNKBNJAQV-RUXDESIVSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346955 SCANS=3928 55.055038 50930.449219 56.05043 55016.652344 56.323799 9780.491211 57.070759 31410.210938 71.08625 110241.710938 72.310722 21121.746094 74.024269 72981.867188 82.065689 915303.6875 82.069649 9367.138672 83.049606 15955.767578 84.081306 210018.359375 85.101868 84002.820312 88.291054 9282.695312 92.55175 40472.394531 99.092216 50248.933594 100.076042 1082046.875 100.081009 19115.431641 100.082863 17163.822266 101.059998 26173.443359 106.512169 11139.570312 110.060631 17110.251953 117.102669 11151.634766 127.086113 59474.730469 128.070572 4149491.25 128.095978 13394.820312 128.427948 10875.258789 136.015793 9850.274414 142.391907 11477.6875 144.065414 12899.15332 144.174545 510893.34375 144.186005 23176.033203 145.097015 421008.65625 145.13327 34712.066406 146.080963 691353.375 146.092926 21465.541016 159.753906 11419.313477 163.107361 213245.375 182.18927 17754.53125 200.164932 19295.236328 210.221848 18885.179688 225.232132 84679.726562 226.216141 145048.984375 243.242645 93591.679688 244.226776 192536.28125 253.226364 25804.095703 254.211105 235335.96875 271.237396 965642.3125 272.221954 120527.414062 289.180542 67414.742188 289.194061 48742.027344 289.247955 10440333.0 289.30072 52478.210938 289.314667 72812.3125 289.334381 31712.974609 END IONS BEGIN IONS TITLE=CCMSLIB00016346956 PEPMASS=311.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-3-4-5-6-7-8-12(2)17-11-13(18)9-10-14(16)15(19)20/h12-14,17-18H,3-11,16H2,1-2H3,(H,19,20)/t12?,13?,14-/m0/s1 INCHIAUX=DUCRAQNKBNJAQV-RUXDESIVSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346956 SCANS=3929 60.700161 2158.744141 71.982773 34845.953125 73.054497 2731.394531 77.80619 3962.30127 86.015358 23909.865234 92.551353 2737.304443 140.066788 2799.434082 144.020157 22824.589844 150.052399 118828.375 166.071304 18520.550781 167.077957 9317.535156 167.101242 3546.578613 167.11528 73307.65625 168.062988 60711.855469 170.189941 63168.0625 178.156326 6740.656738 185.088852 9151.292969 204.06514 7539.421875 215.974594 2949.696045 247.213776 10157.976562 265.22464 42448.675781 267.240387 10973.817383 268.166748 15894.698242 275.208984 48920.683594 276.192657 26130.775391 288.45993 2881.914307 293.219269 839683.5 294.203796 11931.782227 311.154388 13323.978516 311.169861 7932.855469 311.229858 1586660.25 311.290009 6769.791992 311.304901 11028.288086 334.245087 4873.354004 END IONS BEGIN IONS TITLE=CCMSLIB00016346957 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-4-5-6-7-9-12-15(2)17-13-10-8-11-14-18-16(3)19/h15,17H,4-14H2,1-3H3,(H,18,19) INCHIAUX=QCUPXBNEIMVCOU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346957 SCANS=3930 53.763371 510045.0625 56.622921 422685.53125 57.070919 2442921.5 60.04512 1999097.625 67.817169 2603023.75 69.070511 3551806.5 71.086227 6076320.5 72.045052 16092484.0 83.771141 466726.40625 84.081383 725491.5 85.101677 6239333.5 86.096947 96016832.0 86.102417 1263345.625 92.549698 2063586.125 92.55558 1075809.0 95.484673 474741.65625 103.12336 3706963.5 128.087341 1412875.625 128.106964 213331616.0 144.174637 1316922.375 145.110092 1077789.5 145.133331 198753312.0 190.548309 649476.375 203.178879 505456.40625 212.236588 9903104.0 271.19458 2466439.75 271.21283 7760882.0 271.224762 5334181.5 271.273865 1156298112.0 271.321869 6787155.5 271.334778 8941806.0 271.351868 3115841.5 271.369141 1535281.5 271.386505 1168291.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346958 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-4-5-6-7-8-9-11(2)15-13(14(17)18)10-19-12(3)16/h11,13,15H,4-10H2,1-3H3,(H,17,18)/t11?,13-/m0/s1 INCHIAUX=SPFBDTKHLZNMGE-YUZLPWPTSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346958 SCANS=3931 52.051899 79340.28125 55.208939 66454.539062 57.070702 1405577.625 57.56226 75101.445312 58.466969 76220.859375 60.045189 1362006.75 70.029449 228882.796875 71.086212 3398560.25 71.090111 172607.59375 84.04496 212138.65625 85.101723 2739587.25 88.039803 22205642.0 92.550659 518578.25 99.732803 89210.78125 102.055267 3037881.75 106.050133 17186862.0 114.978401 90524.992188 116.543991 77994.492188 125.416 88972.257812 130.04982 7012338.5 130.064285 137443.984375 130.112961 136313.84375 131.033768 3741457.25 131.043762 138524.078125 144.1745 167360.265625 147.13945 128321.570312 148.060196 21508116.0 168.175568 151019.171875 181.866516 94522.6875 214.179703 9827590.0 228.195007 995435.4375 232.190231 584287.0 259.790375 93838.84375 274.200714 31989562.0 274.281921 1660555.75 END IONS BEGIN IONS TITLE=CCMSLIB00016346959 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-4-5-6-7-8-9-11(2)15-13(14(17)18)10-19-12(3)16/h11,13,15H,4-10H2,1-3H3,(H,17,18)/t11?,13-/m0/s1 INCHIAUX=SPFBDTKHLZNMGE-YUZLPWPTSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346959 SCANS=3932 53.045479 2779.358887 53.544151 3286.63208 57.070721 134341.25 57.07354 6824.866699 60.0452 144726.671875 60.04829 6856.024902 62.013599 2848.998291 62.36356 2946.910156 68.549217 6241.09668 70.029602 18261.919922 71.086212 299243.53125 71.091988 4827.67041 84.044937 27837.277344 85.101723 234819.109375 86.096848 4117.976074 87.092323 20177.248047 88.028458 12843.992188 88.03981 2049364.125 88.087593 8149.086426 88.095512 6440.458008 88.112587 206430.125 92.550087 10173.890625 102.05526 264714.03125 102.062263 7173.209473 103.039337 5357.26709 106.035553 10265.575195 106.05014 1636765.5 128.106842 3872.217529 129.102005 5115.197754 130.049805 641073.4375 130.086349 6256.777344 131.033798 367824.40625 133.779282 3626.603027 144.174652 14250.152344 145.133942 9687.119141 145.399384 3615.96582 148.04039 39094.996094 148.060196 1785834.375 148.092209 3960.611572 148.097855 4054.234131 164.494598 3648.570068 168.173645 6775.835449 186.185272 9352.582031 187.143356 24626.779297 190.126053 3725.998047 214.179749 841334.3125 228.19548 76363.28125 232.190445 54465.316406 274.138611 20353.542969 274.200684 2787992.5 274.263641 12388.246094 274.282471 35626.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016346960 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCC(O)c1ccccc1 INCHI=InChI=1S/C17H29NO/c1-3-4-5-6-8-11-15(2)18-14-17(19)16-12-9-7-10-13-16/h7,9-10,12-13,15,17-19H,3-6,8,11,14H2,1-2H3 INCHIAUX=MPIZEDVJKCCPTN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346960 SCANS=3933 57.070759 619825.375 58.167 98601.671875 61.5546 159696.140625 62.014431 106828.828125 71.08625 1937748.25 81.153847 104415.023438 85.101662 1660246.625 87.182892 104587.265625 87.293388 99558.539062 91.054817 253687.40625 92.549133 412739.09375 93.070297 270997.375 103.054527 1407540.0 105.070198 427214.5 120.04303 159262.671875 120.052818 193181.96875 120.062927 817833.9375 120.066719 524678.5625 120.080879 98730176.0 138.09137 192105.546875 148.111877 2785111.0 229.689728 105254.804688 233.91748 118318.679688 241.430801 128813.015625 246.169006 610887.125 246.221207 78279576.0 246.263107 403516.75 246.273819 412819.28125 246.289688 230750.765625 264.173553 409199.90625 264.23175 53013420.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346961 PEPMASS=268.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C11H26NO4P/c1-3-4-5-6-7-8-11(2)12-9-10-16-17(13,14)15/h11-12H,3-10H2,1-2H3,(H2,13,14,15) INCHIAUX=LEWCBKNCUQOJFG-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346961 SCANS=3934 54.893539 48126.222656 57.070671 345043.25 61.094551 42475.0625 61.433842 42427.664062 67.040863 50176.300781 71.067436 49660.296875 71.086166 827131.625 85.101677 687322.9375 92.548714 156949.625 92.55484 95153.953125 102.043114 44417.910156 128.518799 60544.402344 142.026276 804848.3125 142.681046 50359.929688 157.186371 47977.234375 170.125473 88804.046875 170.151108 231802.953125 170.159683 611444.6875 170.165894 393643.3125 170.190048 82516584.0 170.214233 507130.9375 170.220291 578762.625 170.228821 166729.03125 170.23735 104584.914062 268.166656 20267532.0 268.225922 128309.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016346962 PEPMASS=290.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C11H26NO4P/c1-3-4-5-6-7-8-11(2)12-9-10-16-17(13,14)15/h11-12H,3-10H2,1-2H3,(H2,13,14,15) INCHIAUX=LEWCBKNCUQOJFG-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346962 SCANS=3935 50.844311 2328.755127 54.967979 2365.052979 55.055111 5987.756348 56.050331 7807.605469 56.0583 3086.906738 57.070789 11072.702148 57.112419 2426.435791 58.07412 3343.159668 63.24469 2131.196045 64.760658 2380.48877 71.086197 22397.935547 71.595673 2868.380859 72.089607 5250.345703 72.561913 3331.678467 74.024277 16120.337891 82.065697 115522.8125 83.064011 4760.769043 83.069 60927.304688 84.081284 25699.546875 85.084663 16333.6875 85.101753 13608.25293 86.014877 3073.849365 86.104843 5546.944824 90.977112 21954.478516 92.547829 4594.019043 92.554047 8685.46875 97.465637 2422.601318 99.091957 9090.914062 100.069366 4791.204102 100.076088 136728.921875 100.081703 2693.180908 100.082893 4595.462891 100.095009 3647.788574 101.060303 4544.726562 101.072922 4376.723145 101.079277 64185.140625 119.749443 2416.88916 120.966187 345825.5 127.086739 6191.04541 128.070602 489662.3125 128.090363 3231.185791 128.781769 2437.830566 129.074081 300418.03125 135.123459 2740.596191 138.976654 4834.811035 144.174545 36289.34375 145.096985 48765.648438 145.133377 5403.15625 145.178055 57449.421875 146.07019 4762.604492 146.081238 72714.34375 146.100388 30882.789062 146.136612 3921.727539 147.075012 3572.908447 147.084778 50911.648438 158.963806 14035.200195 163.107254 19504.314453 164.110977 16618.136719 166.038055 2511.680664 167.115509 5571.245605 170.190079 567528.3125 183.193283 3377.486084 192.173309 4590.802246 198.185349 2559.976562 201.167877 3032.255615 226.235321 16039.537109 226.951477 6594.290039 227.219788 31425.654297 244.224792 3186.579102 244.246384 10652.336914 245.230164 34249.183594 254.230988 3405.293945 255.213821 46598.046875 272.240875 177939.84375 273.225159 18578.486328 290.148254 66744.742188 290.182709 10173.711914 290.251221 1837846.625 290.318512 10918.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016346963 PEPMASS=312.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-10(2)13-11(12(14)15)9-19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10?,11-/m0/s1 INCHIAUX=KIQGJSXBMWTTMN-DTIOYNMSSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346963 SCANS=3936 53.544312 5233.041504 56.627769 2511.338379 57.07069 35927.199219 70.029373 18306.365234 70.065849 8965.482422 71.086197 108203.125 71.090172 4889.17627 85.096573 5549.278809 85.101639 86655.898438 85.106651 5571.435547 88.039787 1207313.75 88.054237 4504.144531 92.551247 7091.542969 99.942169 2619.289307 111.633133 3097.14917 124.937447 21136.056641 140.010818 9482.706055 142.9478 18346.992188 168.174576 24267.429688 169.170151 5653.577148 176.065491 14409.570312 186.015854 58560.535156 196.169357 6746.16748 209.639542 2640.907715 210.221512 5910.785156 211.199783 3113.732422 214.099304 4443.033203 214.137009 18548.476562 214.179733 3095290.75 214.223053 16245.821289 214.525391 2652.957275 215.25148 3004.445068 266.151276 9749.427734 312.082336 3968.518799 312.156342 471478.96875 312.335449 8478.786133 END IONS BEGIN IONS TITLE=CCMSLIB00016346964 PEPMASS=312.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-10(2)13-11(12(14)15)9-19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10?,11-/m0/s1 INCHIAUX=KIQGJSXBMWTTMN-DTIOYNMSSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346964 SCANS=3937 51.13335 3041.708984 53.544411 4166.450195 57.03677 2918.356934 57.070702 42170.875 63.353069 3242.460938 70.029411 21654.642578 70.065918 9387.649414 70.331734 2963.882568 71.08622 116449.421875 71.090157 5591.604004 81.331718 3346.908936 85.10173 88979.6875 88.039818 1231294.5 88.050858 7704.047852 91.195641 3416.950928 92.54837 4538.944336 92.553574 8030.401855 114.934967 3167.439453 124.937447 5623.338379 125.875473 3366.009033 128.784958 3152.661621 139.469269 3397.410645 140.010269 10287.933594 151.148376 3931.580566 168.174286 28480.578125 185.990097 5508.053223 186.015915 55590.613281 196.169586 7766.234863 214.08992 4242.289551 214.136887 17558.648438 214.146408 13559.582031 214.179779 3046627.0 214.222946 19475.611328 214.233871 6911.90332 266.151703 13783.512695 312.082489 6457.377441 312.156342 462683.875 312.362946 5577.346191 END IONS BEGIN IONS TITLE=CCMSLIB00016346965 PEPMASS=334.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-10(2)13-11(12(14)15)9-19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10?,11-/m0/s1 INCHIAUX=KIQGJSXBMWTTMN-DTIOYNMSSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346965 SCANS=3938 51.409359 2063.75415 59.039558 3064.711426 61.95369 2217.900146 65.379807 2410.026367 71.086197 6222.347168 85.1017 6131.751465 88.039864 37706.839844 92.552032 12076.582031 120.942833 3164.079346 120.966202 834524.75 122.770348 2969.338135 133.915665 2509.223389 138.976578 20071.550781 146.846939 3000.502686 161.99234 6207.803223 170.190216 30357.416016 180.171524 17226.785156 192.172134 107740.945312 192.18988 2816.159668 207.971405 3327.931641 208.166687 16968.748047 210.182571 100524.828125 212.815781 2550.640625 214.179764 47021.617188 232.204971 3979.902344 233.198944 3650.222168 236.161682 1610985.375 236.210312 9003.838867 254.172272 12109.639648 271.276733 2921.103271 277.187225 5299.887695 316.297455 4260.004883 330.409485 2878.701172 334.137756 82197.53125 334.311188 3612.604492 END IONS BEGIN IONS TITLE=CCMSLIB00016346966 PEPMASS=334.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-10(2)13-11(12(14)15)9-19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10?,11-/m0/s1 INCHIAUX=KIQGJSXBMWTTMN-DTIOYNMSSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346966 SCANS=3939 50.394161 3673.557129 53.26141 4179.153809 71.086166 7624.03125 85.101509 5091.419434 88.039803 59539.765625 88.066704 3943.38916 92.552551 17584.261719 120.948631 7284.880371 120.966171 1265756.25 120.984123 7119.674316 138.976807 27635.572266 161.992615 8731.481445 170.190109 37956.226562 180.172058 37343.5625 192.172104 171828.203125 202.610657 3875.954102 203.31813 4794.237305 208.16684 23725.972656 210.182617 158900.453125 214.179886 75340.976562 236.112595 16070.045898 236.123459 17505.90625 236.142792 32021.681641 236.161621 2527996.75 240.577774 4440.687012 254.172684 11484.140625 269.489838 4626.664551 271.273224 36485.242188 277.1875 8236.014648 288.131409 5139.935059 293.25415 5196.201172 326.242676 4989.136719 334.138855 148346.6875 359.542999 4288.638184 END IONS BEGIN IONS TITLE=CCMSLIB00016346967 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H28NO6P/c1-4-5-6-7-8-9-10(2)14-12(13(15)16)11(3)20-21(17,18)19/h10-12,14H,4-9H2,1-3H3,(H,15,16)(H2,17,18,19)/t10?,11-,12+/m1/s1 INCHIAUX=IOLJTHCOBUNBHD-SAIIYOCFSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346967 SCANS=3940 56.04752 42188.871094 56.050308 1140058.125 57.03426 49557.964844 57.048012 80877.117188 57.070721 247474.515625 71.086212 615030.375 71.090073 30448.423828 74.060547 69337.304688 84.044823 339793.75 84.081543 35477.621094 85.101646 542483.3125 92.550797 126100.890625 102.041252 40609.792969 102.055267 7663904.0 104.335258 27564.279297 130.086716 36998.597656 135.773926 30362.96875 141.329636 34110.714844 182.190079 833079.375 200.031738 53539.183594 204.646301 30284.791016 210.185135 395689.0625 228.148605 242034.890625 228.158295 207600.109375 228.195465 31296728.0 228.283508 42461.605469 280.167084 65896.929688 314.915894 33065.542969 326.131958 59619.238281 326.171936 2107450.75 326.211487 59812.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016346968 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H28NO6P/c1-4-5-6-7-8-9-10(2)14-12(13(15)16)11(3)20-21(17,18)19/h10-12,14H,4-9H2,1-3H3,(H,15,16)(H2,17,18,19)/t10?,11-,12+/m1/s1 INCHIAUX=IOLJTHCOBUNBHD-SAIIYOCFSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346968 SCANS=3941 56.05035 22919.402344 57.07069 4290.008789 60.2803 1980.794922 61.66423 1872.127808 71.086304 15248.430664 84.044777 10507.65918 85.101868 13539.988281 85.989563 2068.974609 92.548508 4273.632324 92.554482 4516.474609 102.048439 5881.469727 102.055313 208663.9375 102.060837 2785.413086 102.062401 5000.381348 103.571358 2211.69751 120.966873 3127.540527 124.937477 16940.841797 130.085556 2692.895752 142.948532 2592.651611 149.502823 2304.232178 164.007767 3528.372559 166.085342 7565.157227 167.089722 17064.763672 167.979111 9233.780273 182.190384 19743.941406 185.088531 13643.841797 185.989975 43075.929688 200.031708 3528.264404 210.185379 11860.811523 218.780182 2353.029785 228.195526 828537.875 326.172607 58457.695312 326.215515 2900.523682 326.225861 2227.096436 END IONS BEGIN IONS TITLE=CCMSLIB00016346969 PEPMASS=348.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H28NO6P/c1-4-5-6-7-8-9-10(2)14-12(13(15)16)11(3)20-21(17,18)19/h10-12,14H,4-9H2,1-3H3,(H,15,16)(H2,17,18,19)/t10?,11-,12+/m1/s1 INCHIAUX=IOLJTHCOBUNBHD-SAIIYOCFSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346969 SCANS=3942 56.050152 101541.390625 57.700378 25681.472656 58.065868 54567.027344 62.543228 88090.476562 64.702393 36770.984375 71.085983 107863.742188 71.584709 31630.642578 85.101631 89767.5 92.551331 137547.1875 95.408791 44031.941406 102.04921 54264.882812 102.055298 778571.9375 120.966202 2045605.625 120.97525 70411.109375 182.189285 105449.109375 184.20578 275568.6875 194.170059 64167.851562 194.187744 1073520.875 206.172668 26517.164062 206.187653 1265123.5 206.206985 78017.054688 210.185501 56458.378906 222.182419 422017.9375 224.198105 5901776.0 227.182312 42822.273438 228.19548 2694981.25 250.123428 245756.71875 250.177322 36750268.0 250.21904 173179.078125 250.231735 229459.125 268.18811 100391.085938 302.149506 83277.710938 348.15387 3027692.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346970 PEPMASS=388.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C18H30NO6P/c1-3-4-5-6-7-8-14(2)19-17(18(20)21)13-15-9-11-16(12-10-15)25-26(22,23)24/h9-12,14,17,19H,3-8,13H2,1-2H3,(H,20,21)(H2,22,23,24)/t14?,17-/m0/s1 INCHIAUX=WZJKUEWODYFJBP-JRZJBTRGSA-N PUBMED=2-Nonanone_Amine_batch3_P3_E12.mzML:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346970 SCANS=3943 52.7187 1672.203979 57.07053 3322.951904 64.093613 2504.678223 71.085999 7494.640625 83.35997 2407.024902 85.101517 6642.958008 92.553467 3419.028076 108.226952 2212.785889 115.880669 2791.154297 118.065193 18764.25 133.085602 2812.466797 136.075531 5526.717285 137.963486 2258.13916 152.974777 2674.435791 199.015198 64867.671875 199.03363 3195.85376 201.225189 2559.572021 203.010559 8928.43457 216.041733 711847.375 217.025833 19398.199219 227.010269 7910.304199 234.052765 21425.587891 245.020493 46953.582031 262.046997 144167.21875 262.075378 5862.293945 263.031708 7932.63623 269.775208 3246.178955 280.057281 26843.822266 342.18161 15279.369141 388.187561 175373.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016346971 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C12H14N2O2/c1-8(12(15)16)13-6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,13-14H,6H2,1H3,(H,15,16) INCHIAUX=CFTRWNHKBXESLH-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346971 SCANS=3944 50.52084 11315.467773 53.267879 6911.101074 59.013981 7719.613281 88.039772 57453.410156 92.551666 20582.160156 96.725113 6447.637695 115.055054 11512.589844 117.057709 11936.160156 118.065483 14512.739258 130.065079 24445.396484 132.070633 16206.260742 132.08075 429061.25 132.091125 5829.851074 142.065384 58236.863281 143.072861 72425.523438 144.044281 94573.0 145.052155 13616.545898 150.05838 9129.638672 158.096222 32289.714844 159.091583 627972.75 160.075531 3629288.75 160.102814 17888.716797 170.059784 253259.65625 174.091293 29207.414062 175.406204 6690.415039 188.070419 10615.916016 202.046646 27307.673828 202.086029 4602045.0 202.125229 28149.814453 202.159744 6834.0625 205.527771 6950.694824 219.112564 89376.40625 232.400818 6284.87793 END IONS BEGIN IONS TITLE=CCMSLIB00016346972 PEPMASS=304.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N5O2/c16-15(17)18-7-3-6-13(14(21)22)20-9-10-8-19-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,19-20H,3,6-7,9H2,(H,21,22)(H4,16,17,18) INCHIAUX=KCCJNGICTCRAKO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346972 SCANS=3945 59.049011 13187.575195 59.617359 4816.388184 60.053391 17088.208984 60.056492 681505.8125 60.059071 11537.875977 67.334686 4782.149414 70.065872 573840.3125 72.081467 61808.953125 73.064682 12436.979492 74.024719 13710.242188 77.039368 5770.808594 79.150398 6421.489258 84.081306 20401.771484 88.07653 7207.065918 90.977226 30621.582031 92.551033 36142.066406 93.582909 5889.802734 95.708366 6710.415527 96.42186 5707.874023 97.076286 14950.255859 98.060318 12207.317383 104.992622 23878.326172 106.398956 5559.584473 112.079422 10938.331055 112.087196 186911.96875 113.071136 20683.849609 114.102676 60833.109375 115.086739 37948.816406 116.053848 9632.84082 116.070862 1625557.625 130.045258 16995.027344 130.065216 2507002.75 130.097458 794701.625 131.130417 8206.191406 132.080841 57716.898438 133.032166 10257.037109 133.09668 16635.886719 140.081528 17871.222656 141.065842 13386.213867 143.129379 22064.984375 157.089188 9749.841797 157.108429 357888.75 158.092361 1151573.125 172.979462 24907.164062 174.006973 11358.977539 175.052094 21948.113281 175.057159 11891.666992 175.06929 29057.808594 175.078262 58396.039062 175.087189 155656.75 175.094482 117760.515625 175.118881 20855782.0 175.144211 101947.96875 175.150681 120777.65625 175.17746 17751.398438 175.193726 10105.993164 176.241196 10094.265625 187.118881 33949.757812 216.514435 6896.443359 304.176544 303675.8125 304.230011 12387.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016346973 PEPMASS=326.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N5O2/c16-15(17)18-7-3-6-13(14(21)22)20-9-10-8-19-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,19-20H,3,6-7,9H2,(H,21,22)(H4,16,17,18) INCHIAUX=KCCJNGICTCRAKO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346973 SCANS=3946 52.854988 10468.919922 69.309311 12043.12207 79.766472 11174.46582 82.038231 55240.078125 86.015503 18290.234375 89.471687 14817.400391 90.977097 22140.421875 92.047707 19508.013672 92.548843 15586.014648 92.554001 20818.960938 101.351601 17370.78125 120.042847 22156.537109 130.05072 18890.001953 130.06517 750759.25 136.037048 109373.4375 137.068436 1532454.125 138.052444 2027803.375 152.07962 24022.003906 155.078979 41503.621094 156.026794 174857.1875 160.034485 52608.0625 162.04982 23243.941406 162.063599 714114.5 163.047913 69848.078125 178.058289 28330.212891 179.057693 70602.875 179.064224 61020.042969 179.090164 9381452.0 179.122772 65648.921875 180.074142 2255761.25 197.063126 94377.726562 197.070724 69748.1875 197.100754 12093415.0 197.130966 66290.320312 197.138321 77265.992188 198.449936 13832.621094 209.10112 33157.371094 266.125061 116316.03125 308.146729 108444.101562 326.15741 80648.570312 326.376831 60671.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016346974 PEPMASS=304.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H21N5O2/c16-12(14(21)22)5-3-7-18-15(17)20-9-10-8-19-13-6-2-1-4-11(10)13/h1-2,4,6,8,12,19H,3,5,7,9,16H2,(H,21,22)(H3,17,18,20) INCHIAUX=IECNYNQATNLSOA-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346974 SCANS=3947 59.049011 13187.575195 59.617359 4816.388184 60.053391 17088.208984 60.056492 681505.8125 60.059071 11537.875977 67.334686 4782.149414 70.065872 573840.3125 72.081467 61808.953125 73.064682 12436.979492 74.024719 13710.242188 77.039368 5770.808594 79.150398 6421.489258 84.081306 20401.771484 88.07653 7207.065918 90.977226 30621.582031 92.551033 36142.066406 93.582909 5889.802734 95.708366 6710.415527 96.42186 5707.874023 97.076286 14950.255859 98.060318 12207.317383 104.992622 23878.326172 106.398956 5559.584473 112.079422 10938.331055 112.087196 186911.96875 113.071136 20683.849609 114.102676 60833.109375 115.086739 37948.816406 116.053848 9632.84082 116.070862 1625557.625 130.045258 16995.027344 130.065216 2507002.75 130.097458 794701.625 131.130417 8206.191406 132.080841 57716.898438 133.032166 10257.037109 133.09668 16635.886719 140.081528 17871.222656 141.065842 13386.213867 143.129379 22064.984375 157.089188 9749.841797 157.108429 357888.75 158.092361 1151573.125 172.979462 24907.164062 174.006973 11358.977539 175.052094 21948.113281 175.057159 11891.666992 175.06929 29057.808594 175.078262 58396.039062 175.087189 155656.75 175.094482 117760.515625 175.118881 20855782.0 175.144211 101947.96875 175.150681 120777.65625 175.17746 17751.398438 175.193726 10105.993164 176.241196 10094.265625 187.118881 33949.757812 216.514435 6896.443359 304.176544 303675.8125 304.230011 12387.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016346975 PEPMASS=326.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H21N5O2/c16-12(14(21)22)5-3-7-18-15(17)20-9-10-8-19-13-6-2-1-4-11(10)13/h1-2,4,6,8,12,19H,3,5,7,9,16H2,(H,21,22)(H3,17,18,20) INCHIAUX=IECNYNQATNLSOA-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346975 SCANS=3948 52.854988 10468.919922 69.309311 12043.12207 79.766472 11174.46582 82.038231 55240.078125 86.015503 18290.234375 89.471687 14817.400391 90.977097 22140.421875 92.047707 19508.013672 92.548843 15586.014648 92.554001 20818.960938 101.351601 17370.78125 120.042847 22156.537109 130.05072 18890.001953 130.06517 750759.25 136.037048 109373.4375 137.068436 1532454.125 138.052444 2027803.375 152.07962 24022.003906 155.078979 41503.621094 156.026794 174857.1875 160.034485 52608.0625 162.04982 23243.941406 162.063599 714114.5 163.047913 69848.078125 178.058289 28330.212891 179.057693 70602.875 179.064224 61020.042969 179.090164 9381452.0 179.122772 65648.921875 180.074142 2255761.25 197.063126 94377.726562 197.070724 69748.1875 197.100754 12093415.0 197.130966 66290.320312 197.138321 77265.992188 198.449936 13832.621094 209.10112 33157.371094 266.125061 116316.03125 308.146729 108444.101562 326.15741 80648.570312 326.376831 60671.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016346976 PEPMASS=262.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O3/c14-12(17)5-11(13(18)19)16-7-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,11,15-16H,5,7H2,(H2,14,17)(H,18,19) INCHIAUX=DOWTVRVQGYVIEH-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346976 SCANS=3949 54.97155 4400.704102 57.075569 4397.306152 65.830521 4195.838867 74.024338 14164.795898 77.0392 10422.650391 85.01886 5687.802734 87.055763 71851.5625 88.040077 5269.01123 90.97702 12441.445312 92.551201 10519.353516 103.054207 10955.910156 116.034081 25943.0 116.071114 5509.417969 129.353256 6229.217285 130.027069 8186.178223 130.045074 38546.734375 130.049301 37656.914062 130.065125 6404546.5 130.08577 40406.085938 130.09726 8653.537109 131.068878 19354.992188 132.080765 8557.943359 133.032425 9497.774414 133.060684 726369.5625 133.097107 8950.378906 133.847244 5138.332031 168.835236 4917.89502 194.022079 1211454.375 216.176926 6650.120605 220.074127 7081.803223 221.075439 35668.621094 245.145859 11799.150391 262.108887 6514.93457 262.181732 15235.037109 262.251923 15648.264648 END IONS BEGIN IONS TITLE=CCMSLIB00016346977 PEPMASS=284.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O3/c14-12(17)5-11(13(18)19)16-7-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,11,15-16H,5,7H2,(H2,14,17)(H,18,19) INCHIAUX=DOWTVRVQGYVIEH-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346977 SCANS=3950 54.475109 11627.416992 71.351547 13390.504883 92.553726 16750.660156 92.880402 13536.235352 96.006142 20237.882812 100.38871 14040.19043 110.021584 87495.09375 120.989563 42925.695312 123.052551 19866.603516 130.065125 702463.375 138.016068 1155215.25 138.024307 26106.416016 154.987106 23821.621094 155.016281 103569.921875 155.042572 15725179.0 155.063126 80185.492188 155.069 105004.554688 155.091278 25184.541016 167.042496 25507.488281 221.075974 40589.472656 284.10022 155069.4375 284.332062 38616.546875 297.338226 18606.960938 308.429718 15860.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016346978 PEPMASS=285.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O4/c16-12(17)5-11(13(18)19)15-7-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14-15H,5,7H2,(H,16,17)(H,18,19) INCHIAUX=DTEVWGMSXLNQOW-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346978 SCANS=3951 58.674759 4296.647949 66.297333 4700.921875 69.268143 6026.330078 70.519859 5819.511719 71.982727 13759.701172 75.103951 4991.811523 82.053467 17403.470703 82.429176 4911.472656 83.050072 5104.325684 83.060989 25480.503906 86.015327 38182.527344 90.977158 48786.605469 92.552483 17152.548828 93.045387 15510.708984 95.060883 85105.117188 110.071564 1873441.5 112.086227 5329.591309 114.252609 6277.644531 116.114479 6165.816406 124.087158 5758.662109 130.065155 1137569.125 138.016022 12909.061523 138.065964 8628.704102 138.999985 34539.980469 155.976654 7850.588867 155.992096 18142.548828 156.000137 35041.953125 156.026642 6097978.5 156.050049 32494.300781 156.055298 65037.476562 156.076645 7149651.5 156.097305 25506.230469 156.103561 53649.976562 156.11882 10109.763672 158.963654 13708.510742 160.034317 226136.0 168.027161 15141.917969 192.473465 5730.660156 197.053497 6880.566895 207.956146 22807.398438 255.634323 7134.64209 285.084595 25972.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016346979 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O4/c17-13(18)6-5-12(14(19)20)16-8-9-7-15-11-4-2-1-3-10(9)11/h1-4,7,12,15-16H,5-6,8H2,(H,17,18)(H,19,20) INCHIAUX=DSFAGSPMYSMUEX-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346979 SCANS=3952 54.440559 1805.577881 56.609951 1959.635742 86.015518 11902.140625 90.977127 3532.026367 92.552193 3086.698486 101.968552 2063.220703 104.992798 4401.306152 109.244041 2735.619873 110.071663 15274.137695 120.70269 2482.80249 128.031876 36119.457031 129.035446 6563.289062 130.065094 116396.492188 131.068085 5646.35791 151.047821 15508.260742 152.031723 526911.75 152.047379 3180.544678 152.05162 8439.359375 153.035233 5514.602051 162.050018 19787.296875 163.053619 42151.175781 165.054138 2384.800537 169.05838 23970.378906 170.012253 7379.331055 170.042221 1044772.6875 170.065109 8151.580566 170.072922 4297.51416 170.091675 55672.398438 182.042557 3382.882568 193.058319 4271.616211 198.557205 2555.281982 219.071655 3457.599121 221.971939 2712.07666 258.091797 2993.265381 282.260956 6785.600586 299.043182 54463.28125 299.098877 3681.471436 299.141968 3324.234619 299.278442 3630.124023 END IONS BEGIN IONS TITLE=CCMSLIB00016346980 PEPMASS=276.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H17N3O3/c15-13(18)6-5-12(14(19)20)17-8-9-7-16-11-4-2-1-3-10(9)11/h1-4,7,12,16-17H,5-6,8H2,(H2,15,18)(H,19,20) INCHIAUX=WUKQBMGQIIBDLP-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346980 SCANS=3953 57.33897 2238.01416 65.567413 2186.479004 69.665237 2187.330566 70.065666 2192.707764 71.982727 6380.918457 75.641159 2069.839355 83.738548 2356.185791 84.044983 113902.96875 84.049278 1889.08374 84.050194 4111.536621 85.019096 2410.731934 86.015213 13473.208984 87.018883 4129.326172 92.549896 3741.338135 100.23838 2418.536133 101.065018 3217.593018 101.071373 45974.402344 102.055321 4329.105957 113.438843 2717.763916 121.06485 2705.94873 130.029816 6476.986328 130.049866 1064792.875 130.065079 652397.6875 130.08548 37022.515625 133.031219 3941.496826 145.08844 3167.212402 146.096451 15890.480469 147.051773 11641.473633 147.07634 1829027.25 147.100937 10055.142578 147.112518 39849.429688 147.122879 2052.474121 148.060837 2439.516846 160.330841 2365.311768 229.646011 2642.200195 252.710632 2609.343506 276.158478 2646.519043 276.199646 3477.320557 276.267242 7244.143555 END IONS BEGIN IONS TITLE=CCMSLIB00016346981 PEPMASS=276.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H17N3O3/c15-13(18)6-5-12(14(19)20)17-8-9-7-16-11-4-2-1-3-10(9)11/h1-4,7,12,16-17H,5-6,8H2,(H2,15,18)(H,19,20) INCHIAUX=WUKQBMGQIIBDLP-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346981 SCANS=3954 51.024052 2501.822998 60.04517 8668.672852 63.184589 2545.848389 64.938011 2351.677979 77.039062 3022.796387 84.723831 2600.635742 87.027039 3132.268066 87.055893 129583.914062 88.039848 77799.742188 88.045143 4951.376465 91.055138 2931.981689 92.552567 3882.537598 98.023911 4287.094238 102.055344 512433.5 103.054161 4165.30127 105.070518 3671.282715 113.023552 6790.842773 130.051086 136845.671875 130.065155 1794202.75 131.068405 5280.15332 133.031647 16512.544922 144.081024 7718.603516 145.088959 15858.144531 145.133057 17139.435547 146.096344 53107.875 146.137756 25178.429688 147.051895 15007.681641 147.076309 2259170.0 147.138092 8540.811523 148.060211 54899.472656 182.190186 9989.524414 216.178024 35755.382812 230.193314 13497.148438 243.110992 4677.525879 276.091248 6816.171875 276.134644 4031.074219 276.162964 6510.088867 276.199219 70162.523438 276.268066 25569.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016346982 PEPMASS=298.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H17N3O3/c15-13(18)6-5-12(14(19)20)17-8-9-7-16-11-4-2-1-3-10(9)11/h1-4,7,12,16-17H,5-6,8H2,(H2,15,18)(H,19,20) INCHIAUX=WUKQBMGQIIBDLP-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346982 SCANS=3955 71.982819 6378.730469 81.109428 3805.281982 85.019096 17389.416016 86.015503 8166.054688 90.977119 7314.538086 92.55085 12937.177734 104.992523 8724.175781 110.386017 3575.710938 110.935677 3412.151855 121.064781 6072.44873 124.037437 23874.722656 130.065109 198395.625 137.068604 8009.26123 142.257767 4511.80957 151.022797 13016.733398 151.047729 1746385.625 152.006302 10015.787109 152.031723 1279435.625 168.267776 3954.758301 169.019745 7267.894043 169.028473 25068.085938 169.034332 20697.84375 169.058228 3246990.5 169.082138 16512.388672 169.088287 22315.113281 169.096603 10953.993164 170.042435 21288.132812 181.058319 14203.336914 184.785187 4428.033691 193.058685 6082.007812 221.972992 4416.568848 280.104797 11067.477539 281.09021 5667.204102 298.116882 26657.164062 298.272797 8059.461426 298.346283 4478.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016346983 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H12N2O2/c14-11(15)7-12-5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,12-13H,5,7H2,(H,14,15) INCHIAUX=WIRBGPCBAWTAJW-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346983 SCANS=3956 51.024239 12070.256836 66.501762 11323.961914 74.024544 71408.351562 74.027802 14071.625977 81.72731 13721.951172 89.03981 12378.458984 90.047722 11488.001953 91.055054 44548.804688 92.550613 27531.394531 115.054512 59174.269531 117.057777 34890.359375 117.070213 58065.699219 118.065323 821259.4375 118.074059 22131.441406 130.065201 1558136.0 130.07283 20766.259766 132.070663 28193.78125 132.080811 802157.3125 132.088165 17092.492188 142.064926 136989.765625 143.072952 143081.625 144.044891 71331.6875 144.080734 2087752.5 146.035629 75470.648438 146.059982 12452059.0 146.078568 70666.757812 146.084 74730.210938 146.097855 24315.318359 159.091568 1788407.5 160.075317 181541.1875 170.059921 742493.3125 188.025116 53568.644531 188.035004 162216.875 188.042648 79601.796875 188.070511 23132066.0 188.09845 156133.140625 188.105545 165767.953125 188.115845 51726.820312 188.144592 22212.775391 205.096863 360321.0625 205.161972 18953.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016346984 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H12N2O2/c14-11(15)7-12-5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,12-13H,5,7H2,(H,14,15) INCHIAUX=WIRBGPCBAWTAJW-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346984 SCANS=3957 59.28207 105801.210938 68.582176 105771.476562 74.024529 552828.0625 74.717949 103649.445312 91.054749 252343.296875 92.551567 590436.25 101.6828 126970.554688 102.069267 108453.664062 115.054733 321818.15625 117.057449 243641.78125 117.070183 415862.5 118.05674 246709.625 118.058144 132704.265625 118.065247 5826481.0 119.984772 126877.8125 130.065079 1147625.25 132.070786 212194.296875 132.08075 5128959.5 141.807281 99498.726562 142.065216 1103010.375 143.072891 1130263.375 144.044373 550673.5625 144.080688 14390305.0 146.03595 622050.3125 146.059937 86720104.0 159.091507 12658949.0 160.075592 1274361.375 170.048645 91273.03125 170.059875 5301752.5 188.025055 345366.4375 188.035355 1189017.0 188.043274 1009574.9375 188.070419 169150480.0 188.098602 878147.9375 188.105682 1076936.625 188.11618 404718.78125 205.078537 188704.203125 205.097031 2638693.0 END IONS BEGIN IONS TITLE=CCMSLIB00016346985 PEPMASS=304.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H21N3O3/c1-10(2)15(16(21)22)19-14(20)9-17-7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,10,15,17-18H,7,9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1 INCHIAUX=QLCQXULEYWPDCH-HNNXBMFYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346985 SCANS=3958 51.023911 34217.820312 55.63694 24942.283203 66.522888 27972.269531 72.081482 65948.335938 77.039543 130782.0625 84.081207 46257.214844 90.104446 27454.234375 92.551453 60265.285156 95.049522 58681.28125 96.820847 26343.40625 103.05468 90913.5625 118.08625 264135.53125 124.087547 47615.605469 129.057663 53713.378906 129.102356 431444.5 130.044754 312047.59375 130.065155 53045396.0 130.085663 378524.46875 130.103058 64799.832031 132.065796 35864.589844 132.070587 72808.398438 132.080704 2057471.625 141.102173 132660.5 157.097031 100515.054688 174.127838 110395.015625 175.107269 667838.5625 175.120773 47674.226562 187.108444 164187.265625 246.220749 35480.449219 258.224701 43499.625 263.15451 352931.3125 304.229858 59226.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016346986 PEPMASS=304.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H21N3O3/c1-10(2)15(16(21)22)19-14(20)9-17-7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,10,15,17-18H,7,9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1 INCHIAUX=QLCQXULEYWPDCH-HNNXBMFYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346986 SCANS=3959 50.01643 25333.330078 50.025028 20930.53125 51.021919 25390.033203 51.023891 72677.25 63.02388 48261.144531 69.473297 23653.427734 72.081291 82242.445312 77.038696 213840.203125 84.081253 64501.472656 92.548264 34054.324219 92.553719 48750.273438 95.049469 124526.867188 102.047241 60632.808594 103.054626 223725.53125 105.045059 57987.777344 118.086433 481753.1875 124.087929 36243.558594 128.049835 52194.453125 129.057724 61957.40625 129.102325 946832.3125 129.344391 31146.09375 129.353455 59822.90625 130.020981 100502.773438 130.033157 161219.15625 130.044754 613586.5625 130.049164 499016.6875 130.065125 100852056.0 130.080917 500352.5 130.085526 666504.0 130.103516 163738.953125 130.782455 69728.101562 132.080231 34830.003906 141.102158 275853.0 146.059418 38486.167969 157.097061 164142.15625 169.09581 38790.023438 174.065536 35706.128906 175.091812 38186.390625 175.096252 29000.056641 175.107513 1519464.125 175.123032 71082.296875 187.107788 426963.875 294.446503 28797.451172 304.156036 118787.320312 306.88324 27775.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016346987 PEPMASS=326.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H21N3O3/c1-10(2)15(16(21)22)19-14(20)9-17-7-11-8-18-13-6-4-3-5-12(11)13/h3-6,8,10,15,17-18H,7,9H2,1-2H3,(H,19,20)(H,21,22)/t15-/m0/s1 INCHIAUX=QLCQXULEYWPDCH-HNNXBMFYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346987 SCANS=3960 55.2626 3181.21875 71.012947 3356.320801 80.826447 3887.80957 92.550774 10421.608398 94.06324 4277.186523 98.02169 174169.625 98.027542 3338.23584 130.065155 580415.8125 133.032959 3983.312256 177.076385 9132.25293 197.019379 6636.78418 197.041595 11483.923828 197.052078 32002.914062 197.059753 33603.402344 197.089569 4357562.0 197.119766 15293.625 197.127594 31778.125 209.090118 29058.833984 215.099396 10488.983398 238.116806 10789.689453 326.147369 148096.890625 326.376648 30663.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016346988 PEPMASS=285.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H16N4O2/c20-15(21)14(5-11-8-16-9-19-11)18-7-10-6-17-13-4-2-1-3-12(10)13/h1-4,6,8-9,14,17-18H,5,7H2,(H,16,19)(H,20,21) INCHIAUX=LXSKNGTUUNZMNR-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346988 SCANS=3961 54.86161 50324.796875 58.184799 51726.886719 81.045639 120711.429688 82.053528 271537.0625 83.06089 332472.25 89.541107 60431.535156 92.553329 173684.765625 93.044937 291882.5 95.060806 1022749.8125 110.055794 200543.078125 110.071564 25379552.0 110.087219 156821.25 112.087219 56904.8125 124.086983 120155.304688 130.065155 9132450.0 138.065979 135356.671875 139.050079 71526.203125 143.494705 69094.78125 155.043274 93147.40625 156.013474 69889.179688 156.027664 112078.898438 156.035461 127052.71875 156.042847 196916.015625 156.049988 756365.1875 156.055588 706815.5625 156.076706 101963952.0 156.0979 308713.1875 156.103485 631194.3125 156.11116 241722.109375 157.175079 73074.726562 256.066223 74647.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016346989 PEPMASS=247.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 INCHIAUX=BNVZLBZBVRCQOF-LBPRGKRZSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346989 SCANS=3962 68.520576 3599.608887 73.011467 4067.529297 75.007507 11402.994141 77.03965 5763.428711 83.061287 15654.655273 84.834328 3401.389404 92.551964 12029.15625 100.022217 13810.793945 100.112747 14492.611328 101.025681 9243.795898 101.116096 4994.76709 102.017708 63408.757812 102.024132 5005.789062 103.054642 9597.532227 103.437431 3355.516846 107.060837 13645.074219 118.056686 5998.361328 118.058907 3468.965576 118.065277 165456.375 118.08696 3393.166016 119.068962 16332.236328 119.089996 5345.038086 120.072121 12305.461914 120.091331 4641.072754 124.068291 19780.896484 124.087029 2727348.25 124.101646 11894.84668 124.10598 17581.919922 129.102127 10833.787109 130.01207 6300.383301 130.044769 13031.977539 130.06514 2299738.5 130.085449 15529.741211 130.106796 4329.445801 132.071899 4014.554932 132.080841 5982.314453 144.081467 5832.999512 145.075958 139770.34375 146.079239 11751.298828 147.08226 11037.75293 148.086731 111633.53125 153.89595 4039.042725 154.064636 5870.751465 156.067978 9432.916016 156.080322 11814.279297 164.032059 4314.079102 165.113342 105586.875 167.071869 5245.151367 170.083618 3665.761475 171.091324 51650.679688 173.098694 5157.181152 177.112473 4123.196777 183.091537 25713.787109 184.097626 7641.695801 185.097687 8499.904297 189.113541 68596.007812 202.047562 12940.311523 206.139572 78868.960938 217.078888 22323.347656 218.082428 16631.203125 219.073761 410314.65625 230.139267 13510.857422 247.069077 1217777.625 247.121597 14667.53125 247.164581 116176.859375 247.18985 32764.400391 258.609985 3459.334229 END IONS BEGIN IONS TITLE=CCMSLIB00016346990 PEPMASS=247.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H14N2OS/c16-13-12(5-6-17-13)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15H,5-6,8H2/t12-/m0/s1 INCHIAUX=BNVZLBZBVRCQOF-LBPRGKRZSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346990 SCANS=3963 51.215931 1741.049438 52.35751 1803.969727 60.226971 1912.009155 67.580757 1705.512329 76.28347 2391.617188 77.184273 2119.800049 77.66423 2567.759277 81.062447 10277.393555 83.060913 12468.926758 84.477318 2052.344482 85.011307 2754.36792 87.026863 6576.937012 90.734787 1908.937134 92.552673 4772.879883 104.950371 2101.012939 107.060982 13297.361328 112.021828 10932.623047 114.037468 3958.814209 118.065407 7753.658691 120.080841 2471.979736 124.051666 2903.533447 124.063004 4942.751953 124.068207 12236.063477 124.087021 1945548.125 124.101761 10473.383789 124.10598 12966.140625 130.057251 1772.830811 130.065109 121669.351562 130.123718 2960.753418 132.080826 4555.781738 143.060532 6198.623535 143.277435 2488.328369 145.075974 9831.719727 148.07489 2747.285156 148.086746 79862.953125 150.058472 7766.70752 156.08075 7587.733398 160.021347 5336.582031 165.113342 68198.085938 168.080536 49722.113281 169.088196 4024.965576 182.083374 13228.652344 183.09108 3778.197266 188.071503 2443.954102 189.113327 48285.980469 191.276749 2789.521484 195.091537 73137.945312 196.099792 4161.247559 201.2043 8262.739258 202.068283 167093.765625 205.977463 3770.999268 206.139725 48836.660156 212.052612 8461.21875 223.98468 5452.264648 225.476303 2412.277832 229.06192 11453.844727 229.079102 536270.5625 229.197815 5674.616211 230.139587 7363.212402 245.144623 6937.999023 247.070145 4652.57666 247.089554 134062.84375 247.111252 3278.417725 247.143692 14744.901367 247.166061 88636.382812 247.205505 16420.376953 259.818237 3195.903809 END IONS BEGIN IONS TITLE=CCMSLIB00016346991 PEPMASS=261.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2/c1-3-10(2)14(15(18)19)17-9-11-8-16-13-7-5-4-6-12(11)13/h4-8,10,14,16-17H,3,9H2,1-2H3,(H,18,19)/t10-,14-/m0/s1 INCHIAUX=VATDYGJJHCEOGR-HZMBPMFUSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346991 SCANS=3964 50.016102 27971.816406 51.021889 29369.640625 51.024059 41111.613281 60.631088 28848.396484 63.372768 26100.710938 69.301773 26965.796875 69.345512 28262.076172 75.630119 29216.904297 77.039299 80848.320312 86.097061 73336.671875 92.549858 115103.375 95.049568 47913.046875 95.286537 32643.003906 97.161453 33931.386719 103.054558 170308.0 128.050232 41897.820312 129.057205 52091.46875 130.027206 87795.734375 130.044952 336883.96875 130.065186 61598848.0 130.085709 455619.5625 130.09726 84872.390625 130.108704 57655.015625 132.080627 70521.4375 132.102097 120129.421875 146.060104 67373.117188 188.070847 104016.625 261.158081 58673.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016346992 PEPMASS=283.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2/c1-3-10(2)14(15(18)19)17-9-11-8-16-13-7-5-4-6-12(11)13/h4-8,10,14,16-17H,3,9H2,1-2H3,(H,18,19)/t10-,14-/m0/s1 INCHIAUX=VATDYGJJHCEOGR-HZMBPMFUSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346992 SCANS=3965 60.742199 1895.958008 62.36689 1858.995483 71.049423 2211.704346 79.577141 2015.645386 90.03746 6571.21875 92.549217 4200.656738 92.555229 4084.929199 117.069839 9300.538086 117.07695 2012.753296 118.073349 10692.323242 120.080704 10264.213867 130.065094 231996.015625 134.096161 3279.984619 152.046875 7357.185059 154.083664 741352.875 166.085663 19175.650391 172.094116 8316.676758 195.110016 8254.594727 231.215561 2238.609619 236.212067 2694.554688 237.215393 27983.962891 242.287186 2659.493896 283.113983 4566.24707 283.142426 12184.025391 283.188477 4654.507812 283.218109 19129.875 END IONS BEGIN IONS TITLE=CCMSLIB00016346993 PEPMASS=276.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-13(15(19)20)6-3-4-8-17-9-11-10-18-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,17-18H,3-4,6,8-9,16H2,(H,19,20) INCHIAUX=KLBPVSOBVXRPFD-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346993 SCANS=3966 55.08313 2666.086914 56.050701 9703.00293 62.093609 3289.562988 64.314972 2938.852783 66.150124 2684.833984 70.066063 6507.477539 74.02459 6329.974609 77.039223 3109.251953 84.081367 774792.9375 101.107651 22717.421875 102.091614 5786.295898 102.722054 3164.704346 105.069794 3035.619385 111.351303 2985.133545 112.076462 3806.480225 114.103203 3902.109131 129.094604 2482.684326 129.102249 152527.5625 129.112061 6787.23877 130.044678 11976.181641 130.065292 1832782.875 130.07605 10891.727539 130.086212 2880536.5 130.106903 19549.974609 131.128815 4434.611816 133.031952 4203.264648 141.913788 4213.463379 143.12912 4838.138672 145.089401 4321.244629 146.096329 32653.673828 147.060806 4416.738281 147.074753 9932.55957 147.081436 14415.229492 147.088577 42889.878906 147.093964 36517.710938 147.103851 101286.640625 147.112671 5581267.0 147.132309 19358.582031 147.137421 33528.921875 147.143906 12920.27832 147.158585 6427.287109 179.065857 3422.5271 210.573669 3306.031494 257.905762 3462.7854 276.269226 6197.392578 END IONS BEGIN IONS TITLE=CCMSLIB00016346994 PEPMASS=276.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-13(15(19)20)6-3-4-8-17-9-11-10-18-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,17-18H,3-4,6,8-9,16H2,(H,19,20) INCHIAUX=KLBPVSOBVXRPFD-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346994 SCANS=3967 54.244019 1747.459961 59.923828 1833.638916 64.658997 1807.55249 67.538673 1818.614136 70.499947 1991.474121 84.081352 37825.601562 92.550034 2299.25 101.3349 2122.876465 105.070198 4222.354004 120.345383 2199.104736 121.064842 6036.136719 129.102402 9872.102539 130.065201 164397.5 130.086212 149034.421875 131.068466 13169.435547 132.080612 7031.850098 133.031662 7690.220215 133.084061 5205.19043 144.080719 29726.259766 145.084198 24163.542969 146.096466 50408.792969 147.112671 327674.9375 150.095184 2430.404297 158.096924 2248.171143 159.098846 3103.46167 179.109924 2543.79834 182.191086 2877.075928 216.177994 11320.482422 227.302811 2260.673096 230.193298 6143.350586 265.406891 2249.826416 276.124878 3900.239746 276.157867 54672.007812 276.199127 20222.390625 276.267944 15119.484375 277.170319 4331.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016346995 PEPMASS=298.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-13(15(19)20)6-3-4-8-17-9-11-10-18-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,17-18H,3-4,6,8-9,16H2,(H,19,20) INCHIAUX=KLBPVSOBVXRPFD-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346995 SCANS=3968 53.58823 5546.518066 67.275291 5985.208008 92.550102 14699.828125 109.091072 6279.589355 121.065224 6244.985352 130.06517 778783.0625 151.084503 61812.898438 152.049225 8909.74707 152.068161 278237.625 162.03775 11810.995117 162.050034 139768.4375 164.068207 22502.789062 169.038681 8771.282227 169.06427 63102.015625 169.09462 9451360.0 169.124619 56863.5 169.13353 27402.734375 178.850113 6420.129395 181.093948 38481.882812 235.475082 6581.151855 252.266769 10919.554688 269.984741 6264.711426 287.115387 6914.422852 298.152374 128442.59375 298.27475 16893.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016346996 PEPMASS=276.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-8-4-3-7-14(15(19)20)18-10-11-9-17-13-6-2-1-5-12(11)13/h1-2,5-6,9,14,17-18H,3-4,7-8,10,16H2,(H,19,20) INCHIAUX=AAERKCDIYSYPPY-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346996 SCANS=3969 55.08313 2666.086914 56.050701 9703.00293 62.093609 3289.562988 64.314972 2938.852783 66.150124 2684.833984 70.066063 6507.477539 74.02459 6329.974609 77.039223 3109.251953 84.081367 774792.9375 101.107651 22717.421875 102.091614 5786.295898 102.722054 3164.704346 105.069794 3035.619385 111.351303 2985.133545 112.076462 3806.480225 114.103203 3902.109131 129.094604 2482.684326 129.102249 152527.5625 129.112061 6787.23877 130.044678 11976.181641 130.065292 1832782.875 130.07605 10891.727539 130.086212 2880536.5 130.106903 19549.974609 131.128815 4434.611816 133.031952 4203.264648 141.913788 4213.463379 143.12912 4838.138672 145.089401 4321.244629 146.096329 32653.673828 147.060806 4416.738281 147.074753 9932.55957 147.081436 14415.229492 147.088577 42889.878906 147.093964 36517.710938 147.103851 101286.640625 147.112671 5581267.0 147.132309 19358.582031 147.137421 33528.921875 147.143906 12920.27832 147.158585 6427.287109 179.065857 3422.5271 210.573669 3306.031494 257.905762 3462.7854 276.269226 6197.392578 END IONS BEGIN IONS TITLE=CCMSLIB00016346997 PEPMASS=276.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-8-4-3-7-14(15(19)20)18-10-11-9-17-13-6-2-1-5-12(11)13/h1-2,5-6,9,14,17-18H,3-4,7-8,10,16H2,(H,19,20) INCHIAUX=AAERKCDIYSYPPY-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346997 SCANS=3970 54.244019 1747.459961 59.923828 1833.638916 64.658997 1807.55249 67.538673 1818.614136 70.499947 1991.474121 84.081352 37825.601562 92.550034 2299.25 101.3349 2122.876465 105.070198 4222.354004 120.345383 2199.104736 121.064842 6036.136719 129.102402 9872.102539 130.065201 164397.5 130.086212 149034.421875 131.068466 13169.435547 132.080612 7031.850098 133.031662 7690.220215 133.084061 5205.19043 144.080719 29726.259766 145.084198 24163.542969 146.096466 50408.792969 147.112671 327674.9375 150.095184 2430.404297 158.096924 2248.171143 159.098846 3103.46167 179.109924 2543.79834 182.191086 2877.075928 216.177994 11320.482422 227.302811 2260.673096 230.193298 6143.350586 265.406891 2249.826416 276.124878 3900.239746 276.157867 54672.007812 276.199127 20222.390625 276.267944 15119.484375 277.170319 4331.439941 END IONS BEGIN IONS TITLE=CCMSLIB00016346998 PEPMASS=298.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-8-4-3-7-14(15(19)20)18-10-11-9-17-13-6-2-1-5-12(11)13/h1-2,5-6,9,14,17-18H,3-4,7-8,10,16H2,(H,19,20) INCHIAUX=AAERKCDIYSYPPY-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346998 SCANS=3971 53.58823 5546.518066 67.275291 5985.208008 92.550102 14699.828125 109.091072 6279.589355 121.065224 6244.985352 130.06517 778783.0625 151.084503 61812.898438 152.049225 8909.74707 152.068161 278237.625 162.03775 11810.995117 162.050034 139768.4375 164.068207 22502.789062 169.038681 8771.282227 169.06427 63102.015625 169.09462 9451360.0 169.124619 56863.5 169.13353 27402.734375 178.850113 6420.129395 181.093948 38481.882812 235.475082 6581.151855 252.266769 10919.554688 269.984741 6264.711426 287.115387 6914.422852 298.152374 128442.59375 298.27475 16893.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016346999 PEPMASS=279.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2S/c1-19-7-6-13(14(17)18)16-9-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7,9H2,1H3,(H,17,18)/t13-/m0/s1 INCHIAUX=QXXQQLYWKFZSQU-ZDUSSCGKSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016346999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016346999 SCANS=3972 65.432602 68110.03125 72.49791 62201.011719 77.039207 194874.75 89.039543 78781.632812 90.037613 736560.3125 92.552032 128553.757812 95.049561 128849.242188 100.021927 118320.9375 103.054497 182110.953125 118.032379 395655.0 118.065643 426978.03125 124.236099 76455.914062 129.05751 95326.351562 130.022049 152536.53125 130.038803 290864.59375 130.044662 624968.5625 130.06514 108506560.0 130.085556 692711.75 130.103043 142506.265625 132.047256 468133.3125 132.080688 288616.625 138.398926 76564.929688 144.080704 216289.765625 146.096451 165958.625 147.100052 90152.945312 148.075363 513866.3125 148.102646 86320.976562 150.045807 97291.304688 150.058136 3147320.5 150.091492 161577.640625 162.974213 80399.5 199.224136 78875.101562 199.37262 70858.414062 249.137299 110453.539062 279.148895 622008.4375 279.175262 124890.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016347000 PEPMASS=279.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2S/c1-19-7-6-13(14(17)18)16-9-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7,9H2,1H3,(H,17,18)/t13-/m0/s1 INCHIAUX=QXXQQLYWKFZSQU-ZDUSSCGKSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347000 SCANS=3973 50.016151 10248.540039 50.038059 10265.916992 51.023972 26899.353516 53.481529 10383.085938 53.599789 8799.53418 56.050331 14941.597656 75.02343 15670.273438 77.038857 71367.390625 83.180893 12594.010742 87.522636 12403.628906 90.03772 226231.90625 92.551666 38049.242188 93.609329 12233.519531 95.049469 30589.21875 100.021683 56230.746094 103.054573 64653.070312 116.071129 20981.503906 118.032181 162518.0625 128.049896 27108.736328 129.057724 21942.060547 129.353424 16436.042969 130.02037 18493.216797 130.027908 31953.935547 130.033188 58879.230469 130.038895 107731.929688 130.044739 215370.96875 130.04924 237961.953125 130.06514 40316488.0 130.081039 178300.640625 130.085556 276956.96875 130.104813 30686.091797 130.10762 40228.386719 132.04747 184953.765625 132.071716 13804.333984 134.096512 36160.148438 146.096954 28878.572266 147.100327 34895.355469 148.075378 88802.78125 148.102234 20392.482422 150.0457 21737.042969 150.058182 1105274.0 279.095459 60975.488281 279.148285 32118.421875 279.17453 28885.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016347001 PEPMASS=279.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2S/c1-19-7-6-13(14(17)18)16-9-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7,9H2,1H3,(H,17,18)/t13-/m0/s1 INCHIAUX=QXXQQLYWKFZSQU-ZDUSSCGKSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347001 SCANS=3974 51.023869 24325.728516 63.023979 16135.668945 65.079117 15398.724609 77.039467 52701.601562 90.037758 181056.453125 90.240463 19639.9375 92.550056 24196.146484 92.554649 24312.169922 95.049744 43717.59375 100.021721 43130.855469 103.055054 34490.953125 118.032066 127520.507812 118.065422 197374.6875 130.027313 59786.535156 130.0448 190941.453125 130.06517 31845988.0 130.080994 157469.453125 130.085556 190445.921875 130.097183 48618.128906 132.04747 168388.640625 132.080795 85798.6875 144.081039 59395.96875 148.075714 179273.96875 150.045685 28743.275391 150.058212 1001556.125 150.091263 23607.669922 177.704147 18954.916016 182.376587 20921.769531 249.138168 46494.496094 279.150085 63108.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016347002 PEPMASS=279.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2S/c1-19-7-6-13(14(17)18)16-9-10-8-15-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7,9H2,1H3,(H,17,18)/t13-/m0/s1 INCHIAUX=QXXQQLYWKFZSQU-ZDUSSCGKSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347002 SCANS=3975 51.024071 99273.078125 56.050228 79094.09375 61.011559 41027.433594 63.024139 53105.046875 73.056534 35318.542969 77.038872 209788.875 91.939903 36274.972656 92.547752 43575.734375 92.552834 74810.84375 95.049538 143920.578125 102.055321 83417.484375 103.054649 269363.96875 104.053131 770356.0625 128.049805 94946.875 129.057358 95710.335938 130.023575 111571.59375 130.026535 138057.390625 130.033264 178011.59375 130.044769 757947.125 130.049179 683491.125 130.065231 123388272.0 130.081039 631848.375 130.085464 743816.625 130.102493 81082.40625 130.109818 62957.054688 133.031647 846459.1875 146.059204 55657.558594 150.045929 90443.71875 150.058258 2986220.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347003 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-7-3-6-13(14(18)19)17-9-10-8-16-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,16-17H,3,6-7,9,15H2,(H,18,19) INCHIAUX=LVUIWQGLEZBAPV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347003 SCANS=3976 55.02607 1837.06958 70.065857 52555.527344 90.977203 7293.04541 92.552948 4468.776855 105.070358 6140.116699 115.086823 129538.070312 116.070831 358123.75 117.070236 5146.324707 118.065277 4877.652832 130.06514 452186.03125 131.068451 42452.105469 132.080704 32804.925781 133.03154 7640.082031 133.076263 3839.025635 133.097122 649210.75 167.982544 2073.217529 168.173996 4123.994629 189.138824 3400.691162 194.022278 4863.48877 199.990326 26691.810547 200.039902 6705.532715 216.177658 7932.065918 218.998505 2126.008057 245.145355 13864.134766 248.983017 9939.068359 262.141693 9109.256836 262.181946 23109.027344 262.254242 27534.253906 282.085114 2181.941895 END IONS BEGIN IONS TITLE=CCMSLIB00016347004 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-7-3-6-13(14(18)19)17-9-10-8-16-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,16-17H,3,6-7,9,15H2,(H,18,19) INCHIAUX=LVUIWQGLEZBAPV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347004 SCANS=3977 54.00058 1742.968018 57.869141 1776.174072 69.100327 1706.05896 70.065849 34159.90625 72.44796 2069.391602 75.796242 1863.54541 80.685173 1848.5 92.551437 5022.952637 105.070038 3335.759766 115.078796 4697.180664 115.086853 84392.625 116.070824 252598.71875 118.065323 7175.009766 130.065125 398226.65625 131.058685 3110.278076 131.068588 132650.59375 132.080811 72401.078125 133.031494 9902.069336 133.081223 3916.560059 133.097122 461797.8125 144.080475 3012.540527 145.083969 2544.793457 147.063309 3043.350586 168.175308 3596.148438 189.073395 2891.838379 189.13884 4277.094727 202.080734 2743.624023 216.178864 9609.533203 234.184814 2153.689941 245.146454 12738.226562 262.139313 10460.079102 262.182159 19229.738281 262.212921 2790.737305 262.223145 2827.618896 262.253174 25440.955078 263.156036 2842.966064 END IONS BEGIN IONS TITLE=CCMSLIB00016347005 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-7-3-6-13(14(18)19)17-9-10-8-16-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,16-17H,3,6-7,9,15H2,(H,18,19) INCHIAUX=LVUIWQGLEZBAPV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347005 SCANS=3978 56.95932 10540.449219 64.300049 10603.117188 68.260422 13053.257812 70.06588 874580.5625 71.78141 14497.457031 74.909843 11808.865234 92.548172 29311.816406 92.553802 27893.009766 98.322571 13429.292969 101.313713 10721.28418 115.086891 2308635.0 116.054031 37138.105469 116.070869 6434355.5 116.087509 31763.449219 125.335182 12958.628906 130.065201 6857697.5 130.085495 44575.363281 131.069168 24216.777344 132.080307 30026.017578 133.052856 15986.758789 133.070541 29326.056641 133.076248 78884.4375 133.097183 11632133.0 133.113556 45000.371094 133.118118 80564.992188 133.124191 28594.810547 133.135757 19992.042969 194.021957 50151.425781 214.98555 14089.160156 262.155121 23246.380859 262.253052 19973.398438 265.809448 12478.706055 268.397125 13124.569336 284.937988 15290.185547 END IONS BEGIN IONS TITLE=CCMSLIB00016347006 PEPMASS=284.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-7-3-6-13(14(18)19)17-9-10-8-16-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,16-17H,3,6-7,9,15H2,(H,18,19) INCHIAUX=LVUIWQGLEZBAPV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347006 SCANS=3979 53.219551 6530.074707 53.227291 6518.084473 54.318859 6201.39502 62.585991 8346.767578 92.548866 16737.507812 92.554008 15915.204102 121.064713 14391.351562 123.367348 9264.731445 130.06517 1327978.0 133.045975 8401.481445 137.068466 259702.0625 138.052475 2079317.25 150.052689 10400.84082 152.046661 8317.271484 155.029709 11456.987305 155.044647 24082.033203 155.052567 41493.082031 155.078979 7316840.0 155.10556 49383.539062 155.112473 12569.664062 158.430862 7482.862305 159.311844 8016.797852 167.079285 22190.830078 237.430862 8201.21582 266.12616 15739.429688 267.108337 12704.172852 284.136658 606313.875 284.161499 10666.357422 284.328949 40454.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016347007 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-12(14(18)19)5-3-7-16-8-10-9-17-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,16-17H,3,5,7-8,15H2,(H,18,19) INCHIAUX=QLJKCIMISGZCJJ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347007 SCANS=3980 55.02607 1837.06958 70.065857 52555.527344 90.977203 7293.04541 92.552948 4468.776855 105.070358 6140.116699 115.086823 129538.070312 116.070831 358123.75 117.070236 5146.324707 118.065277 4877.652832 130.06514 452186.03125 131.068451 42452.105469 132.080704 32804.925781 133.03154 7640.082031 133.076263 3839.025635 133.097122 649210.75 167.982544 2073.217529 168.173996 4123.994629 189.138824 3400.691162 194.022278 4863.48877 199.990326 26691.810547 200.039902 6705.532715 216.177658 7932.065918 218.998505 2126.008057 245.145355 13864.134766 248.983017 9939.068359 262.141693 9109.256836 262.181946 23109.027344 262.254242 27534.253906 282.085114 2181.941895 END IONS BEGIN IONS TITLE=CCMSLIB00016347008 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-12(14(18)19)5-3-7-16-8-10-9-17-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,16-17H,3,5,7-8,15H2,(H,18,19) INCHIAUX=QLJKCIMISGZCJJ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347008 SCANS=3981 54.00058 1742.968018 57.869141 1776.174072 69.100327 1706.05896 70.065849 34159.90625 72.44796 2069.391602 75.796242 1863.54541 80.685173 1848.5 92.551437 5022.952637 105.070038 3335.759766 115.078796 4697.180664 115.086853 84392.625 116.070824 252598.71875 118.065323 7175.009766 130.065125 398226.65625 131.058685 3110.278076 131.068588 132650.59375 132.080811 72401.078125 133.031494 9902.069336 133.081223 3916.560059 133.097122 461797.8125 144.080475 3012.540527 145.083969 2544.793457 147.063309 3043.350586 168.175308 3596.148438 189.073395 2891.838379 189.13884 4277.094727 202.080734 2743.624023 216.178864 9609.533203 234.184814 2153.689941 245.146454 12738.226562 262.139313 10460.079102 262.182159 19229.738281 262.212921 2790.737305 262.223145 2827.618896 262.253174 25440.955078 263.156036 2842.966064 END IONS BEGIN IONS TITLE=CCMSLIB00016347009 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-12(14(18)19)5-3-7-16-8-10-9-17-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,16-17H,3,5,7-8,15H2,(H,18,19) INCHIAUX=QLJKCIMISGZCJJ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347009 SCANS=3982 56.95932 10540.449219 64.300049 10603.117188 68.260422 13053.257812 70.06588 874580.5625 71.78141 14497.457031 74.909843 11808.865234 92.548172 29311.816406 92.553802 27893.009766 98.322571 13429.292969 101.313713 10721.28418 115.086891 2308635.0 116.054031 37138.105469 116.070869 6434355.5 116.087509 31763.449219 125.335182 12958.628906 130.065201 6857697.5 130.085495 44575.363281 131.069168 24216.777344 132.080307 30026.017578 133.052856 15986.758789 133.070541 29326.056641 133.076248 78884.4375 133.097183 11632133.0 133.113556 45000.371094 133.118118 80564.992188 133.124191 28594.810547 133.135757 19992.042969 194.021957 50151.425781 214.98555 14089.160156 262.155121 23246.380859 262.253052 19973.398438 265.809448 12478.706055 268.397125 13124.569336 284.937988 15290.185547 END IONS BEGIN IONS TITLE=CCMSLIB00016347010 PEPMASS=284.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-12(14(18)19)5-3-7-16-8-10-9-17-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,16-17H,3,5,7-8,15H2,(H,18,19) INCHIAUX=QLJKCIMISGZCJJ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347010 SCANS=3983 53.219551 6530.074707 53.227291 6518.084473 54.318859 6201.39502 62.585991 8346.767578 92.548866 16737.507812 92.554008 15915.204102 121.064713 14391.351562 123.367348 9264.731445 130.06517 1327978.0 133.045975 8401.481445 137.068466 259702.0625 138.052475 2079317.25 150.052689 10400.84082 152.046661 8317.271484 155.029709 11456.987305 155.044647 24082.033203 155.052567 41493.082031 155.078979 7316840.0 155.10556 49383.539062 155.112473 12569.664062 158.430862 7482.862305 159.311844 8016.797852 167.079285 22190.830078 237.430862 8201.21582 266.12616 15739.429688 267.108337 12704.172852 284.136658 606313.875 284.161499 10666.357422 284.328949 40454.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016347011 PEPMASS=295.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H18N2O2/c21-18(22)17(10-13-6-2-1-3-7-13)20-12-14-11-19-16-9-5-4-8-15(14)16/h1-9,11,17,19-20H,10,12H2,(H,21,22) INCHIAUX=LPGFQAVHZSGQQE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347011 SCANS=3984 51.02409 53218.429688 53.039261 16956.230469 61.169209 19372.763672 63.02372 22246.029297 70.355377 16155.637695 70.969368 12938.464844 77.03878 98982.898438 84.942879 19294.019531 92.550339 128801.429688 95.049339 102293.429688 102.046654 44635.625 103.054573 155506.734375 120.081017 349375.90625 121.06572 24890.294922 128.049774 51156.273438 129.057709 29857.830078 129.349579 62303.835938 130.026978 85485.625 130.044769 338988.09375 130.049271 316554.9375 130.065109 59412976.0 130.085617 380765.875 130.097168 91575.617188 130.108994 73410.742188 130.786728 59116.695312 131.067963 109576.921875 132.071762 37081.589844 132.080688 42978.457031 144.081085 27035.056641 146.059906 76191.9375 150.058136 38050.265625 159.076172 28512.402344 166.08606 382727.84375 291.796692 21612.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016347012 PEPMASS=295.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H18N2O2/c21-18(22)17(10-13-6-2-1-3-7-13)20-12-14-11-19-16-9-5-4-8-15(14)16/h1-9,11,17,19-20H,10,12H2,(H,21,22) INCHIAUX=LPGFQAVHZSGQQE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347012 SCANS=3985 51.023811 2373.318604 59.248821 2092.965332 60.32616 2208.057861 63.760639 2070.392578 77.039436 9302.732422 93.745293 3127.751709 95.049767 5490.294922 101.636627 2407.03418 102.037666 18447.675781 103.054893 14648.533203 120.080994 34194.34375 121.065178 21145.611328 130.027069 5352.384277 130.033127 12678.762695 130.0448 34091.941406 130.065155 5612150.0 130.085632 34897.773438 130.097107 7717.123535 130.108521 6794.330566 131.067963 6158.525879 134.06041 2947.392822 145.083893 3644.200195 146.060104 6073.075684 148.039688 5749.678711 148.112518 3657.783936 149.115097 6553.166992 150.118546 2992.680908 164.070786 3147.611328 166.053406 10818.788086 166.086075 38367.148438 176.058075 12064.009766 177.076141 3005.855469 221.162384 5116.978516 247.08609 3037.862061 254.155319 6280.864746 267.151459 3613.057617 273.243683 2764.996582 295.115112 4284.707031 295.140839 15157.883789 295.190247 16382.510742 END IONS BEGIN IONS TITLE=CCMSLIB00016347013 PEPMASS=245.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O2/c17-14(18)13-6-3-7-16(13)9-10-8-15-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,15H,3,6-7,9H2,(H,17,18) INCHIAUX=RWRSTSPQXGSPJT-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347013 SCANS=3986 50.016441 7382.905762 51.02195 12738.117188 51.024231 22982.845703 52.019291 7649.470215 58.35854 7057.988281 61.21312 5547.939941 63.02417 20079.78125 70.06588 1328902.0 74.097527 9366.90918 77.03965 102873.171875 92.553452 17149.753906 95.0494 33096.25 102.04702 11924.137695 103.054893 48428.730469 105.045181 9475.739258 116.038818 26648.041016 116.048767 47122.507812 116.053864 125275.554688 116.057297 117192.515625 116.070877 18014968.0 116.084389 61546.082031 116.088074 137053.5625 116.092773 40572.273438 116.097717 20321.777344 116.108398 12117.691406 128.050171 15916.272461 129.057388 19775.259766 129.868759 16650.625 130.02182 10767.147461 130.026825 59715.386719 130.033218 44543.691406 130.038879 104725.84375 130.045059 283208.96875 130.049255 333597.8125 130.06517 44449116.0 130.080917 191994.46875 130.085617 325437.75 130.091248 101571.617188 130.097168 52061.324219 130.109406 34867.082031 130.114197 15575.017578 130.256546 10258.488281 130.788101 12369.477539 146.058746 10957.46582 186.15036 9175.519531 199.123032 66155.835938 245.10672 71012.820312 245.128296 109946.9375 245.184967 31699.166016 245.228165 11427.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016347014 PEPMASS=267.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O2/c17-14(18)13-6-3-7-16(13)9-10-8-15-12-5-2-1-4-11(10)12/h1-2,4-5,8,13,15H,3,6-7,9H2,(H,17,18) INCHIAUX=RWRSTSPQXGSPJT-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347014 SCANS=3987 51.224361 13307.583008 54.03677 12381.5 59.32502 13856.5 82.402153 15844.921875 92.548347 64799.773438 92.554863 51313.890625 112.430397 18657.162109 130.050888 23574.628906 130.065155 1502035.125 138.030823 41383.652344 138.05246 7252022.0 150.052383 191565.53125 175.354309 17620.976562 239.406509 17822.513672 267.110107 795395.0625 267.153717 21024.769531 275.868652 19448.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016347015 PEPMASS=271.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O3/c1-8(16)12(13(17)18)15-7-9-6-14-11-5-3-2-4-10(9)11/h2-6,8,12,14-16H,7H2,1H3,(H,17,18) INCHIAUX=SKRBCZLUZBWBKN-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347015 SCANS=3988 52.010769 2830.859863 59.551411 3008.414062 81.905777 3104.833496 92.548866 9770.510742 92.554993 8500.884766 98.021622 9568.235352 124.037064 62887.917969 130.065079 453237.34375 132.286346 3535.362305 142.024353 16324.896484 142.029465 15537.077148 142.047363 2623175.0 142.070526 17951.806641 154.048111 7138.083008 160.05777 4062.703857 207.559906 3569.458496 230.095764 6533.492676 271.105164 41509.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347016 PEPMASS=334.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H19N3O2/c24-20(25)19(9-13-10-21-17-7-3-1-5-15(13)17)23-12-14-11-22-18-8-4-2-6-16(14)18/h1-8,10-11,19,21-23H,9,12H2,(H,24,25) INCHIAUX=NBJOFBLVNXYKTR-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347016 SCANS=3989 51.02404 148775.34375 63.023979 189827.84375 70.46286 71245.734375 74.02478 165786.09375 74.09684 97864.289062 77.039787 451486.375 79.271927 97973.476562 89.039574 130556.617188 92.549263 192809.828125 95.049583 229864.0 102.046753 114543.757812 103.054733 339692.78125 115.054558 166123.84375 117.057289 109835.257812 118.065514 391019.34375 125.224663 94380.5625 128.050446 111964.273438 129.057343 111344.101562 130.011017 117723.585938 130.021606 144799.953125 130.038971 584206.625 130.044937 1705155.375 130.049118 1284141.5 130.065216 252938112.0 130.080902 1359702.875 130.085632 1577773.125 130.091476 585632.125 130.096817 339167.65625 130.103378 313758.5 130.113754 160142.1875 132.080856 683366.1875 142.064835 120030.96875 143.072662 201347.140625 144.04364 189688.125 144.080734 21584826.0 146.059967 7897898.5 156.081589 193072.109375 159.091583 1684545.0 170.059921 388088.09375 171.091125 596629.9375 173.10759 338764.625 174.054947 144062.171875 188.035416 399085.53125 188.043365 249523.75 188.070496 57894324.0 188.105362 346744.84375 188.115051 140869.390625 200.070114 787067.9375 205.097061 21878936.0 217.097015 7689387.5 217.112961 173996.59375 257.106506 376879.40625 261.903839 93183.914062 271.122345 272246.40625 317.128632 654442.375 342.569061 92639.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016347017 PEPMASS=311.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H18N2O3/c21-14-7-5-12(6-8-14)9-17(18(22)23)20-11-13-10-19-16-4-2-1-3-15(13)16/h1-8,10,17,19-21H,9,11H2,(H,22,23) INCHIAUX=JVELAWNBCWPQEW-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347017 SCANS=3990 51.023979 74186.226562 59.568878 50944.5 64.100594 56162.496094 77.03875 297993.03125 77.548569 59790.027344 84.970123 58263.570312 85.089401 61125.1875 92.550781 183061.203125 95.0494 199722.328125 103.054573 285148.09375 123.044319 100332.867188 129.057846 72820.5 129.357361 67895.4375 130.022995 91875.851562 130.027008 94412.546875 130.04483 929991.375 130.049255 668629.9375 130.06517 140136800.0 130.080948 679194.0 130.085709 805467.5 130.096985 194414.71875 130.778885 77044.609375 136.075592 814874.4375 141.70433 73382.890625 147.044312 118199.835938 165.054703 825846.0625 182.08107 1369092.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347018 PEPMASS=333.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H18N2O3/c21-14-7-5-12(6-8-14)9-17(18(22)23)20-11-13-10-19-16-4-2-1-3-15(13)16/h1-8,10,17,19-21H,9,11H2,(H,22,23) INCHIAUX=JVELAWNBCWPQEW-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347018 SCANS=3991 51.015018 4964.585938 55.267651 4882.573242 56.681931 4516.997559 70.858223 5203.371582 89.332497 6023.366211 92.5532 8345.828125 94.088097 5442.481934 108.020493 5669.856934 130.065201 457894.1875 130.073303 6184.052734 132.080856 9549.639648 152.046661 16703.681641 159.042023 12186.100586 172.073013 13952.111328 177.616592 6401.082031 187.035919 7175.405273 202.157166 5502.239746 203.175873 9285.34082 204.023834 30181.90625 204.063019 4879513.5 204.093613 22183.869141 204.103134 31330.298828 204.178986 9772.563477 214.533661 6395.695312 216.062714 18200.722656 222.072601 12450.683594 245.088867 14969.819336 258.225159 16760.291016 333.119843 38621.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016347019 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2/c1-9(2)13(14(17)18)16-8-10-7-15-12-6-4-3-5-11(10)12/h3-7,9,13,15-16H,8H2,1-2H3,(H,17,18) INCHIAUX=VCTBNGGAZFQYMD-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch1_P1_B1.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347019 SCANS=3992 51.023941 16664.847656 75.023979 19930.574219 77.038811 97454.820312 80.052116 16180.87793 92.548447 36721.433594 92.554413 34518.347656 95.049553 41834.308594 102.047127 19111.212891 103.054626 77609.390625 116.070923 123369.421875 117.074471 22460.996094 118.075447 36659.566406 118.0858 25170.839844 124.077904 32876.765625 124.087044 762806.25 128.050552 28134.316406 129.057236 38384.078125 130.026505 56942.238281 130.038971 108131.914062 130.044891 287598.125 130.065201 44821836.0 130.085632 281646.4375 130.091476 99453.4375 130.097107 74873.742188 131.068939 96600.0 132.071655 53305.59375 132.080734 222791.484375 144.081467 44315.027344 146.059647 167152.765625 147.063065 52005.054688 148.086746 51857.101562 165.113174 40105.996094 188.07045 360314.46875 189.073959 282009.875 206.100174 31127.214844 247.144409 56916.253906 269.07373 16956.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016347020 PEPMASS=192.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NC2CCCCC2)cc1 INCHI=InChI=1S/C12H17NO/c14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10/h6-10,13-14H,1-5H2 INCHIAUX=ZWNKVPHOSQGNRP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch4_P4_F1.mzML:scan:4700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347020 SCANS=3993 51.1264 1472.157471 58.065861 1553.814453 73.821571 1606.701416 83.0858 1860.202271 85.101692 4007.165771 94.561188 1591.065796 104.576363 1626.185181 105.56752 1574.779541 108.044563 6911.158203 110.060562 2834.809814 116.544456 1632.541504 132.080292 3929.378662 134.059616 2512.162109 136.075577 48800.433594 149.083282 7367.601074 150.091217 10345.193359 154.133606 18687.390625 155.395111 1788.836914 165.130035 2930.990967 165.154388 4471.295898 178.710266 1625.920776 192.101776 3749.830811 192.112137 1709.749756 192.138031 148163.78125 192.174622 2456.340088 210.71051 1807.442017 END IONS BEGIN IONS TITLE=CCMSLIB00016347021 PEPMASS=184.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCP(=O)(O)O INCHI=InChI=1S/C5H14NO4P/c1-5(7)4-6-2-3-11(8,9)10/h5-7H,2-4H2,1H3,(H2,8,9,10) INCHIAUX=DEICYLVLZWBKJT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347021 SCANS=3994 58.065929 1960.638794 59.391151 1434.389404 61.762619 1470.095459 70.065804 4937.315918 84.081421 1972.070801 88.076378 12188.725586 92.553757 7364.90332 95.060692 10502.617188 97.005348 5972.927246 100.112419 6329.191895 102.091782 39641.21875 108.021294 21951.638672 109.004936 6697.495117 112.087158 3642.216309 118.251427 1596.446777 119.713882 1888.211792 126.031563 2890.906494 135.043167 1558.37915 138.031418 5183.606445 145.169708 10089.681641 148.051971 25208.539062 149.093277 1692.183228 156.119186 9345.96582 165.0728 1729.181641 166.062805 186959.859375 166.084579 36405.5625 166.098938 2785.273682 166.133209 9080.203125 184.000961 2600.295898 184.073288 137506.84375 184.096436 2803.376709 184.110016 5468.258301 184.14444 91226.453125 184.196747 2271.325684 184.62381 2239.998047 198.598221 1898.223145 END IONS BEGIN IONS TITLE=CCMSLIB00016347022 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C11H15NO3/c1-8(13)7-12-10(11(14)15)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=UEVOZCQKXOYQDU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347022 SCANS=3995 57.25528 17917.230469 58.96677 13214.802734 60.628868 14078.040039 63.537701 13745.268555 70.06588 127892.453125 74.060402 55503.183594 88.076271 513655.6875 90.471771 14122.708008 91.054703 127509.242188 91.753616 15253.009766 92.55323 24421.763672 109.065086 17680.775391 110.577461 17836.125 119.049187 203342.078125 123.062897 17513.164062 128.743927 18273.314453 129.069885 23883.53125 137.059631 4803966.5 151.06308 83123.8125 152.070557 19966.285156 152.092987 17238.470703 153.073822 72106.617188 157.064819 60395.738281 163.075867 23358.025391 164.107224 53882.65625 165.07402 69098.765625 174.091248 43624.515625 175.075516 53028.40625 177.07872 58379.96875 180.40744 15801.483398 192.083389 40097.011719 192.086548 25547.265625 192.101715 1939178.0 193.06929 27833.587891 193.0849 22181.117188 202.384659 15791.157227 210.112991 1179505.5 210.196365 72055.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016347023 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C11H15NO3/c1-8(13)7-12-10(11(14)15)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=UEVOZCQKXOYQDU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347023 SCANS=3996 58.066002 261219.046875 71.643372 10273.456055 71.982948 59676.707031 74.060577 14247.483398 76.076431 411226.96875 77.190453 11059.922852 79.054939 143133.59375 85.019043 44292.367188 86.015541 25495.828125 91.054604 98959.210938 92.553802 61981.925781 95.049667 27463.138672 106.065361 88790.8125 107.049438 514923.34375 119.085823 42594.0625 128.106552 54448.066406 129.069778 15315.379883 131.085709 64412.34375 135.044022 2853737.25 135.149384 12800.325195 146.08429 30079.839844 146.096329 1685702.0 153.054306 37053.882812 164.106918 3968970.5 174.091095 14199.673828 192.08374 11540.393555 192.101761 690193.1875 192.119675 20895.482422 210.112259 2166853.75 210.158035 156852.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016347024 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C11H15NO3/c1-8(13)7-12-10(11(14)15)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=UEVOZCQKXOYQDU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347024 SCANS=3997 60.246712 27182.728516 65.201714 34058.558594 92.549438 63550.011719 92.554947 71021.09375 95.373917 29703.892578 98.051712 64454.734375 98.058098 1473761.25 114.140701 34837.632812 129.031281 253934.625 157.026077 514279.46875 158.516754 34027.953125 175.035522 84528.015625 179.292099 36184.164062 188.104324 90428.3125 214.083435 56503.351562 232.094162 4286324.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347025 PEPMASS=285.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C12H16N2O6/c1-7(15)6-13-9(12(17)18)4-8-2-3-11(16)10(5-8)14(19)20/h2-3,5,7,9,13,15-16H,4,6H2,1H3,(H,17,18)/t7?,9-/m0/s1 INCHIAUX=BQMVFJDPXXHQIT-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347025 SCANS=3998 52.185928 141044.828125 55.272419 144523.375 55.912842 143813.65625 56.050289 159059.6875 58.065819 567465.4375 59.77457 141450.828125 68.377609 138555.125 92.548462 168986.671875 92.553268 216343.984375 107.049553 168082.046875 117.044907 562552.6875 118.041557 289509.71875 120.057037 1164079.75 133.052246 351133.65625 135.055756 241991.40625 136.039154 405255.875 146.04834 235424.984375 146.059891 887842.4375 146.071198 235883.640625 148.03894 673955.6875 152.03421 1254696.125 158.084076 195389.890625 161.034805 424352.96875 164.034271 1313014.875 166.049713 6204964.0 168.029083 3837113.75 175.099319 1507311.875 179.044739 425235.53125 181.060593 12640613.0 190.086365 284089.375 204.090057 158579.328125 210.039536 1251078.625 221.091873 67192912.0 239.102341 39782236.0 247.175018 376186.375 256.180023 236492.046875 258.181 283207.03125 267.09726 18414470.0 285.107788 22263220.0 301.590332 155648.953125 308.388519 168165.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347026 PEPMASS=249.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)O)c2c1 INCHI=InChI=1S/C14H20N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9-10,15-17H,5-6,8H2,1-2H3 INCHIAUX=HRVKDUGCGNGVNT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347026 SCANS=3999 51.030949 118817.84375 57.405529 141282.390625 70.065918 1097638.25 88.070793 220632.53125 88.076317 8332392.5 88.081108 160998.296875 88.081917 281268.125 92.54908 201620.28125 92.554047 269852.78125 106.383888 157978.1875 131.072983 370535.4375 143.072601 475082.46875 147.06752 166337.609375 148.075577 963032.0 159.068039 2635392.5 162.077148 397369.65625 162.091278 15172369.0 174.059448 808983.0 174.091293 111432064.0 174.122223 556535.8125 249.138275 104636.257812 249.159454 9379190.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347027 PEPMASS=249.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)O)c2c1 INCHI=InChI=1S/C14H20N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9-10,15-17H,5-6,8H2,1-2H3 INCHIAUX=HRVKDUGCGNGVNT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347027 SCANS=4000 50.92215 131555.03125 53.111679 163419.65625 64.945869 155749.0625 68.727097 156965.546875 70.065903 1946637.75 79.891762 178197.0 80.576073 172369.984375 88.076263 13614310.0 116.107277 3167975.25 130.065125 404278.1875 131.0728 439727.25 143.072571 953807.25 144.080963 296823.4375 144.392197 172853.125 146.096985 221507.640625 147.068298 189515.609375 147.368393 175140.875 148.07576 1548984.25 152.906174 180170.578125 159.067703 3924156.25 160.133072 2241459.5 162.091217 23853636.0 164.157181 188738.15625 174.059723 1127837.375 174.091263 174636320.0 174.122696 957636.5625 203.18364 667161.125 231.180206 275366.96875 244.883026 190803.8125 249.121948 222955.53125 249.159683 14422451.0 249.187805 536794.75 249.21347 1168768.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347028 PEPMASS=249.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)O)c2c1 INCHI=InChI=1S/C14H20N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9-10,15-17H,5-6,8H2,1-2H3 INCHIAUX=HRVKDUGCGNGVNT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347028 SCANS=4001 53.775661 95031.84375 56.459332 72712.648438 59.212158 88600.484375 66.307457 94273.96875 70.065758 631429.5 81.558731 99030.335938 84.700272 80884.140625 88.070763 143064.515625 88.076286 4815432.0 92.548477 126971.0 92.553658 179222.546875 116.107002 400024.1875 130.064789 221111.390625 131.073013 129582.257812 143.072739 459120.28125 144.080429 161689.5 148.075516 567513.25 156.789291 87075.21875 159.067917 1387530.25 160.133499 200445.21875 162.091263 9119092.0 162.10524 150306.21875 174.091293 67301240.0 174.122528 418782.40625 176.09726 185509.703125 248.716125 107862.664062 249.159637 5869696.0 249.215256 202313.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347029 PEPMASS=249.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)O)c2c1 INCHI=InChI=1S/C14H20N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9-10,15-17H,5-6,8H2,1-2H3 INCHIAUX=HRVKDUGCGNGVNT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:4852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347029 SCANS=4002 53.21534 1823.302612 56.823929 1545.371094 59.60701 1652.953613 68.660622 1681.135498 72.658478 1859.979736 78.029579 1899.117554 79.810539 1657.271484 80.115723 1598.993286 86.720192 1995.727051 88.076286 37696.972656 92.549782 2192.039551 100.444199 1845.590698 116.107117 2088.340088 121.124527 2118.884521 132.080475 4003.98584 134.762863 2112.851562 136.276993 2257.738281 145.032242 3534.85376 146.034393 3690.777588 148.075684 2821.363525 159.067886 6074.457031 160.132324 3221.487305 160.688583 2041.954956 162.077362 2908.619629 162.091232 77921.851562 174.091263 524178.96875 222.166016 3557.503418 231.139969 2503.586182 249.136017 5755.668457 249.159164 118192.796875 249.216705 3352.441895 END IONS BEGIN IONS TITLE=CCMSLIB00016347030 PEPMASS=189.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCCNC(=N)N INCHI=InChI=1S/C8H20N4O/c1-7(13)6-11-4-2-3-5-12-8(9)10/h7,11,13H,2-6H2,1H3,(H4,9,10,12) INCHIAUX=DRYRAFFERWMTDP-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347030 SCANS=4003 51.015079 114833.757812 53.91967 122619.460938 60.056519 1671320.875 70.065887 155584.59375 72.081482 1980883.75 84.081459 4124214.25 86.097023 611425.25 92.551582 192249.859375 97.076462 1751787.625 102.092278 172200.265625 109.075706 128052.984375 111.091858 155969.609375 112.112381 9242020.0 114.102867 34073244.0 126.102783 1956736.0 127.086807 417075.78125 128.118271 181074.421875 130.078201 119354.375 130.086273 5216536.5 130.11525 880520.5 130.122696 44154784.0 130.415146 139441.3125 144.113113 18023952.0 147.113068 241442.125 154.097122 171687.765625 155.081253 338593.09375 168.86235 139575.09375 172.09671 87902.5 172.107925 5891476.0 172.14418 1994445.25 188.836838 170869.71875 189.134598 24803770.0 189.148865 205683.890625 189.154617 227068.421875 189.170822 24936712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347031 PEPMASS=189.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(=N)NCCCCN INCHI=InChI=1S/C8H20N4O/c1-7(13)6-12-8(10)11-5-3-2-4-9/h7,13H,2-6,9H2,1H3,(H3,10,11,12) INCHIAUX=UMWSEECKQDFDRU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347031 SCANS=4004 51.015079 114833.757812 53.91967 122619.460938 60.056519 1671320.875 70.065887 155584.59375 72.081482 1980883.75 84.081459 4124214.25 86.097023 611425.25 92.551582 192249.859375 97.076462 1751787.625 102.092278 172200.265625 109.075706 128052.984375 111.091858 155969.609375 112.112381 9242020.0 114.102867 34073244.0 126.102783 1956736.0 127.086807 417075.78125 128.118271 181074.421875 130.078201 119354.375 130.086273 5216536.5 130.11525 880520.5 130.122696 44154784.0 130.415146 139441.3125 144.113113 18023952.0 147.113068 241442.125 154.097122 171687.765625 155.081253 338593.09375 168.86235 139575.09375 172.09671 87902.5 172.107925 5891476.0 172.14418 1994445.25 188.836838 170869.71875 189.134598 24803770.0 189.148865 205683.890625 189.154617 227068.421875 189.170822 24936712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347032 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H17NO3/c1-8(13)7-12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3 INCHIAUX=BKRNXCQIUFBXGK-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347032 SCANS=4005 58.06599 1682181.625 70.065903 430200.71875 73.40274 254284.3125 76.076447 9793302.0 88.076279 2714054.5 91.054764 4938418.0 92.549637 1326606.25 101.435303 293350.71875 109.065224 729735.4375 119.049393 5803669.5 137.059662 153798128.0 137.081268 942000.875 137.108322 300396.96875 159.080917 393999.65625 168.311523 267559.28125 176.069931 647667.375 177.09082 488795.75 190.216019 297138.75 194.117493 5192686.5 205.843842 280163.28125 212.127945 65027436.0 212.170746 442696.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347033 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCC(=O)O INCHI=InChI=1S/C7H15NO3/c1-6(9)5-8-4-2-3-7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11) INCHIAUX=LLIRHKMWRVPZPF-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347033 SCANS=4006 58.06604 814407.625 69.034233 274681.53125 71.049683 42522.578125 76.076393 834232.125 83.086037 66833.234375 86.060562 78634.96875 87.04464 4458625.5 92.549301 51064.75 98.060272 105138.609375 98.096916 427985.71875 99.891144 47853.148438 126.091438 11094304.0 144.080627 169400.859375 144.101898 2098904.5 145.084229 4140716.75 147.067795 64635.945312 152.428116 49645.621094 162.090637 607478.5 162.11235 12682770.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347034 PEPMASS=170.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3O/c1-7(12)4-9-3-2-8-5-10-6-11-8/h5-7,9,12H,2-4H2,1H3,(H,10,11) INCHIAUX=JZJROJGSDGECPN-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347034 SCANS=4007 52.309559 6915.279297 58.06604 15175.143555 58.853081 7464.32959 70.065948 51901.996094 70.515068 7392.686523 76.076233 22085.859375 82.053642 8894.189453 83.057114 18992.53125 83.061012 1098533.125 88.070778 15750.03125 88.076279 319122.78125 88.79628 8383.648438 90.806282 7625.432617 92.550636 31937.507812 92.556038 11264.072266 95.051971 13001.014648 95.055801 11580.638672 95.06086 954813.875 106.098969 8082.681152 110.071678 15026.852539 126.09214 10244.338867 135.091904 8843.105469 152.108582 11214.463867 152.118164 842211.125 168.112915 9537.018555 170.089935 11947.138672 170.098862 35826.675781 170.128693 4588647.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347035 PEPMASS=170.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3O/c1-7(12)4-9-3-2-8-5-10-6-11-8/h5-7,9,12H,2-4H2,1H3,(H,10,11) INCHIAUX=JZJROJGSDGECPN-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347035 SCANS=4008 52.78199 235638.3125 58.065971 610081.8125 63.547501 259932.234375 64.596764 267283.71875 68.050308 475735.75 70.06601 1690311.375 70.069023 263719.21875 72.709846 243568.171875 76.076492 1070255.625 82.053223 373984.875 83.061012 36205500.0 88.070763 423057.90625 88.076271 11173523.0 92.55233 771125.375 95.060867 32336214.0 112.087517 334337.375 119.651657 264935.125 123.333923 273930.40625 142.497162 297183.8125 152.10025 425332.875 152.118149 27866318.0 169.985657 1057561.75 170.089996 359410.0625 170.098602 857135.1875 170.128677 144881600.0 170.151764 682201.125 170.158829 992994.75 170.176605 471575.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347036 PEPMASS=187.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3O/c1-7(12)4-9-3-2-8-5-10-6-11-8/h5-7,9,12H,2-4H2,1H3,(H,10,11) INCHIAUX=JZJROJGSDGECPN-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347036 SCANS=4009 50.13496 16079.71875 60.056511 397620.28125 69.809227 16250.576172 70.065857 46853.085938 72.08149 257452.0 86.060532 60465.667969 92.548653 21796.201172 92.553627 42644.277344 97.076698 188320.265625 110.096977 27075.210938 114.10289 2726385.5 128.107117 5711750.0 152.118088 405135.875 153.102341 79708.625 162.992111 21030.128906 170.128647 748241.625 187.155273 3860500.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347037 PEPMASS=247.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(15)6-14-8(9(16)17)4-2-3-5-13-10(11)12/h7-8,14-15H,2-6H2,1H3,(H,16,17)(H4,11,12,13)/t7?,8-/m0/s1 INCHIAUX=TZPYZQSSYDVTJV-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347037 SCANS=4010 58.06599 8560.841797 60.056419 36141.960938 61.421021 5644.869629 61.793282 9530.722656 76.076607 13410.255859 84.076332 16369.513672 84.081413 330353.65625 85.065369 14944.487305 86.060738 15269.392578 86.092346 10370.483398 86.097054 82945.96875 89.970551 6638.556641 92.549217 8503.137695 92.554207 7615.195801 96.08139 7314.191406 99.092056 36777.90625 109.075996 15027.241211 111.092293 32206.896484 112.075996 39074.460938 124.087013 19142.111328 124.112312 34023.210938 126.10276 164459.203125 126.111954 15041.44043 126.127861 237443.09375 127.086594 137894.1875 128.118362 198656.4375 128.127396 13979.462891 129.728775 6435.008301 130.086487 20922.53125 136.086823 6659.043945 142.122574 253901.875 144.113144 1811971.5 144.137772 256275.3125 144.149902 8992.689453 144.830841 6785.709961 148.010086 10660.496094 154.09761 46231.378906 155.082245 7115.353027 166.02095 20487.847656 167.016968 10572.043945 167.117981 11826.169922 168.149536 14148.889648 169.133408 112639.164062 169.147247 10577.945312 170.117569 166352.953125 172.10791 100281.953125 175.431015 8325.540039 184.00145 120100.328125 184.144348 87064.078125 186.16011 77944.460938 187.144073 242125.515625 188.12796 268984.03125 188.144379 14442.188477 200.107086 11281.416016 203.186157 56028.90625 205.155029 34389.207031 212.033905 14867.472656 212.13855 36978.097656 213.122879 36194.839844 229.16626 48621.171875 230.149689 267670.09375 247.074188 10277.603516 247.124207 27657.283203 247.1763 4284982.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347038 PEPMASS=247.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(15)6-14-8(9(16)17)4-2-3-5-13-10(11)12/h7-8,14-15H,2-6H2,1H3,(H,16,17)(H4,11,12,13)/t7?,8-/m0/s1 INCHIAUX=TZPYZQSSYDVTJV-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347038 SCANS=4011 51.206799 3346.299561 51.463638 3319.108398 57.70126 3379.236816 58.06596 3862.637451 60.056351 10520.814453 76.076447 9080.43457 79.071136 4695.09668 84.081398 158657.421875 85.065269 5734.894043 86.060539 6141.489258 86.097038 34220.824219 92.550751 9745.005859 92.943367 4039.345947 99.092201 20501.435547 107.650932 3966.048584 111.091843 9033.25 112.076103 15654.982422 114.103142 11764.810547 119.175812 4152.234375 124.078072 7754.273926 124.087082 138170.6875 124.095978 8245.198242 124.112282 14383.304688 125.106934 4072.820557 126.102829 63725.082031 126.127876 102146.5 127.086746 64507.527344 128.118317 89296.710938 130.086105 7145.366211 136.087341 5254.640137 136.411713 4421.153809 142.122589 103434.320312 144.113144 788057.625 144.137741 108451.421875 144.993164 19332.539062 148.086639 8734.291016 154.097244 20191.083984 161.164917 4325.335938 167.117661 7308.97998 168.149734 13291.979492 169.133392 58396.542969 170.117371 55611.0 172.107544 40516.648438 174.091446 21379.498047 184.144333 27732.654297 185.129913 4545.207031 186.159973 39384.851562 187.144028 108419.0625 188.128006 126428.742188 200.106995 42870.515625 203.186722 36596.75 205.154556 10735.347656 206.139023 7607.374512 212.139099 22738.222656 213.122803 10027.317383 218.117157 9868.630859 229.165939 17462.390625 230.117462 16582.097656 230.149841 117561.109375 247.108429 26493.917969 247.120102 10287.019531 247.176346 1811350.25 247.230377 11604.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016347039 PEPMASS=247.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(15)6-14-10(12)13-5-3-2-4-8(11)9(16)17/h7-8,15H,2-6,11H2,1H3,(H,16,17)(H3,12,13,14)/t7?,8-/m0/s1 INCHIAUX=OAEAXFXMYAPNSJ-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347039 SCANS=4012 58.06599 8560.841797 60.056419 36141.960938 61.421021 5644.869629 61.793282 9530.722656 76.076607 13410.255859 84.076332 16369.513672 84.081413 330353.65625 85.065369 14944.487305 86.060738 15269.392578 86.092346 10370.483398 86.097054 82945.96875 89.970551 6638.556641 92.549217 8503.137695 92.554207 7615.195801 96.08139 7314.191406 99.092056 36777.90625 109.075996 15027.241211 111.092293 32206.896484 112.075996 39074.460938 124.087013 19142.111328 124.112312 34023.210938 126.10276 164459.203125 126.111954 15041.44043 126.127861 237443.09375 127.086594 137894.1875 128.118362 198656.4375 128.127396 13979.462891 129.728775 6435.008301 130.086487 20922.53125 136.086823 6659.043945 142.122574 253901.875 144.113144 1811971.5 144.137772 256275.3125 144.149902 8992.689453 144.830841 6785.709961 148.010086 10660.496094 154.09761 46231.378906 155.082245 7115.353027 166.02095 20487.847656 167.016968 10572.043945 167.117981 11826.169922 168.149536 14148.889648 169.133408 112639.164062 169.147247 10577.945312 170.117569 166352.953125 172.10791 100281.953125 175.431015 8325.540039 184.00145 120100.328125 184.144348 87064.078125 186.16011 77944.460938 187.144073 242125.515625 188.12796 268984.03125 188.144379 14442.188477 200.107086 11281.416016 203.186157 56028.90625 205.155029 34389.207031 212.033905 14867.472656 212.13855 36978.097656 213.122879 36194.839844 229.16626 48621.171875 230.149689 267670.09375 247.074188 10277.603516 247.124207 27657.283203 247.1763 4284982.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347040 PEPMASS=247.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(15)6-14-10(12)13-5-3-2-4-8(11)9(16)17/h7-8,15H,2-6,11H2,1H3,(H,16,17)(H3,12,13,14)/t7?,8-/m0/s1 INCHIAUX=OAEAXFXMYAPNSJ-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347040 SCANS=4013 51.206799 3346.299561 51.463638 3319.108398 57.70126 3379.236816 58.06596 3862.637451 60.056351 10520.814453 76.076447 9080.43457 79.071136 4695.09668 84.081398 158657.421875 85.065269 5734.894043 86.060539 6141.489258 86.097038 34220.824219 92.550751 9745.005859 92.943367 4039.345947 99.092201 20501.435547 107.650932 3966.048584 111.091843 9033.25 112.076103 15654.982422 114.103142 11764.810547 119.175812 4152.234375 124.078072 7754.273926 124.087082 138170.6875 124.095978 8245.198242 124.112282 14383.304688 125.106934 4072.820557 126.102829 63725.082031 126.127876 102146.5 127.086746 64507.527344 128.118317 89296.710938 130.086105 7145.366211 136.087341 5254.640137 136.411713 4421.153809 142.122589 103434.320312 144.113144 788057.625 144.137741 108451.421875 144.993164 19332.539062 148.086639 8734.291016 154.097244 20191.083984 161.164917 4325.335938 167.117661 7308.97998 168.149734 13291.979492 169.133392 58396.542969 170.117371 55611.0 172.107544 40516.648438 174.091446 21379.498047 184.144333 27732.654297 185.129913 4545.207031 186.159973 39384.851562 187.144028 108419.0625 188.128006 126428.742188 200.106995 42870.515625 203.186722 36596.75 205.154556 10735.347656 206.139023 7607.374512 212.139099 22738.222656 213.122803 10027.317383 218.117157 9868.630859 229.165939 17462.390625 230.117462 16582.097656 230.149841 117561.109375 247.108429 26493.917969 247.120102 10287.019531 247.176346 1811350.25 247.230377 11604.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016347041 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(10)3-9-4-6(11)2-7(9)8(12)13/h5-7,10-11H,2-4H2,1H3,(H,12,13) INCHIAUX=LBKIVCALMCSNIM-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347041 SCANS=4014 52.377129 281528.375 61.524658 286153.28125 63.74165 305872.125 66.924812 275602.0 68.050293 1404647.75 81.078827 338269.53125 86.060623 11304832.0 92.55394 1258691.75 108.081039 2766063.5 114.054901 1091043.5 126.091476 16290099.0 126.099182 208128.703125 126.127663 379427.25 130.0495 655948.6875 132.065567 398059.6875 142.474579 312767.40625 144.101868 89206376.0 144.138474 787550.4375 154.086456 1912714.625 172.065765 642186.625 172.096664 97058720.0 190.107269 142049456.0 190.142715 1241963.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347042 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO5/c1-7(14)6-13-9(12(17)18)4-8-2-3-10(15)11(16)5-8/h2-3,5,7,9,13-16H,4,6H2,1H3,(H,17,18) INCHIAUX=BVZRHSQLKCUNDN-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347042 SCANS=4015 57.02597 28005.193359 58.066002 414586.84375 76.076447 360858.15625 79.96891 29028.814453 82.0653 37645.144531 91.054916 84078.3125 92.548767 71137.671875 94.394257 34505.941406 103.789551 32734.908203 104.462677 31716.789062 107.049744 50652.019531 111.044434 146812.53125 114.05545 51374.894531 116.070747 93326.125 119.049217 105369.367188 123.044159 203475.0 129.070175 51254.082031 132.043945 75055.664062 132.065903 162166.3125 133.052261 58774.398438 135.044037 965320.9375 136.051987 38614.347656 137.059677 1034837.25 139.038956 1942801.5 139.049942 69081.273438 145.06488 45780.523438 146.096252 39544.402344 148.158981 36083.4375 150.054596 76433.273438 151.062653 74636.601562 152.070572 957879.3125 157.06456 179015.625 162.241516 37721.332031 163.03894 497123.78125 163.062134 75523.492188 163.075928 40148.28125 174.091309 392530.40625 175.075287 459636.6875 175.088974 55917.734375 177.092392 30150.125 181.033356 51056.777344 181.049408 1273307.375 192.101822 4944870.0 194.117065 106478.75 202.088089 42170.359375 210.11235 11525415.0 220.096786 101602.554688 221.080551 80443.617188 228.312393 32065.228516 238.107101 1266803.75 238.131851 39079.796875 256.117706 8178155.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347043 PEPMASS=278.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO5/c1-7(14)6-13-9(12(17)18)4-8-2-3-10(15)11(16)5-8/h2-3,5,7,9,13-16H,4,6H2,1H3,(H,17,18) INCHIAUX=BVZRHSQLKCUNDN-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347043 SCANS=4016 63.1138 20188.90625 65.007721 19991.667969 69.524323 29210.636719 92.549988 31325.755859 92.55497 30369.248047 92.666992 22519.132812 98.05793 98015.242188 130.476883 25750.685547 131.560822 25602.554688 144.062561 47420.449219 147.000732 26183.591797 152.916458 27294.224609 155.054932 35753.324219 163.880402 23824.6875 232.09494 37139.382812 260.089844 202832.671875 265.208435 27352.267578 278.036987 74079.195312 278.09964 10721642.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347044 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(C)O)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-6(2)4-8(9(12)13)10-5-7(3)11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13) INCHIAUX=STGQTWYPCJDXJU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347044 SCANS=4017 69.009872 145387.921875 70.06588 1393412.75 76.612694 165430.78125 84.081581 238907.6875 86.060677 148837.28125 86.097031 1376382.75 89.821198 141216.640625 92.551964 383077.9375 116.070877 1440648.375 119.563362 151296.78125 126.127823 7534441.0 126.137199 339560.875 144.138245 33616644.0 172.133072 2348177.0 173.100189 337897.65625 188.543289 187061.375 190.143967 8642195.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347045 PEPMASS=198.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO4S/c1-6(8)5-7(2)3-4-12(9,10)11/h6,8H,3-5H2,1-2H3,(H,9,10,11) INCHIAUX=CFTFVKCAXFMEKL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347045 SCANS=4018 53.24601 277968.59375 58.06596 695589.6875 66.319923 262073.84375 67.822327 240140.1875 70.065933 521401.25 70.566521 282624.8125 71.07373 3268689.75 72.081482 1123607.0 84.081383 2984695.25 87.520233 297182.0 92.551857 811013.5 96.081482 333452.625 98.096878 2891793.0 99.104584 1536962.75 102.091599 474616.84375 122.027184 13128067.0 122.036049 600738.625 129.365082 312577.34375 138.021439 1374702.125 140.03743 1603686.75 180.068787 151456576.0 180.094284 941741.0 180.100769 793572.625 198.079391 92288304.0 198.116714 608964.375 204.229202 301826.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347046 PEPMASS=220.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO4S/c1-6(8)5-7(2)3-4-12(9,10)11/h6,8H,3-5H2,1-2H3,(H,9,10,11) INCHIAUX=CFTFVKCAXFMEKL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347046 SCANS=4019 56.09116 208022.796875 58.798828 185214.34375 81.340027 210073.5625 84.208023 192122.921875 92.55262 658937.125 98.096916 3289433.25 109.705566 244305.1875 112.073273 1071333.75 116.107162 2935350.0 130.977264 3056594.75 160.003601 267449.71875 162.020065 261650.078125 172.893448 235561.09375 190.698059 275321.15625 202.030563 230997.671875 202.050674 23003962.0 220.061249 73833024.0 238.073242 301889.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016347047 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(11)4-10-8(9(13)14)6(2)15-7(3)12/h5-6,8,10-11H,4H2,1-3H3,(H,13,14)/t5?,6-,8+/m1/s1 INCHIAUX=FLJCWORJCWAGHW-KGVBDCLMSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347047 SCANS=4020 52.88649 26513.488281 53.425442 26823.914062 56.048241 23936.373047 56.050381 241859.328125 57.784081 21751.390625 58.06588 73167.273438 59.0499 42287.417969 69.070534 39311.921875 70.065857 101416.101562 74.024483 212536.46875 74.06086 180650.28125 79.054893 49449.808594 80.52478 26595.367188 81.070427 76472.929688 86.060638 640219.1875 86.097183 34237.808594 92.553162 55449.585938 96.081322 1096283.75 97.065559 49426.394531 98.060379 65670.101562 98.096848 297486.125 99.044693 35473.667969 101.060127 2528558.0 101.069977 45686.320312 102.055359 944753.6875 114.091637 3235464.5 114.099907 67018.601562 116.070892 1837582.125 124.076103 76895.40625 132.10202 664183.1875 142.074402 38941.222656 142.086258 3283118.5 145.049789 37626.722656 156.101181 33097.074219 160.096741 6043380.5 162.081482 43078.320312 174.112381 433945.625 178.107101 341412.96875 199.510162 37961.605469 202.10733 308544.375 203.086197 86941.539062 220.117798 2009581.625 220.139709 40833.113281 220.153 75525.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016347048 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(11)4-10-8(9(13)14)6(2)15-7(3)12/h5-6,8,10-11H,4H2,1-3H3,(H,13,14)/t5?,6-,8+/m1/s1 INCHIAUX=FLJCWORJCWAGHW-KGVBDCLMSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347048 SCANS=4021 52.113419 32175.181641 58.066021 58709.6875 59.05024 42696.679688 59.820419 36524.515625 70.06588 241226.203125 71.06916 73661.242188 87.04464 1538351.125 88.076263 1431650.875 89.079613 661325.5625 92.553596 114571.226562 94.779587 38014.238281 96.080727 47632.640625 98.060829 46185.117188 98.09037 82771.703125 98.096863 1762027.5 101.68647 35641.050781 114.091217 104222.148438 116.107246 2319738.75 116.115494 92677.09375 126.091423 475229.5625 132.080841 189024.34375 133.084564 320593.8125 134.117599 1031455.5625 142.086548 87639.226562 144.08078 3108753.25 144.092407 93619.351562 144.10199 168659.09375 145.084183 8988750.0 160.096893 345550.40625 162.112122 65941.039062 174.112015 43552.101562 184.132614 346145.65625 187.770645 42991.953125 202.143631 5071980.5 208.504654 40790.585938 220.154037 15551074.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347049 PEPMASS=242.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(11)4-10-8(9(13)14)6(2)15-7(3)12/h5-6,8,10-11H,4H2,1-3H3,(H,13,14)/t5?,6-,8+/m1/s1 INCHIAUX=FLJCWORJCWAGHW-KGVBDCLMSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347049 SCANS=4022 60.82235 4433.656738 63.168839 6186.345215 69.358704 4986.637695 70.460274 5017.88916 77.491798 6929.40332 92.549248 11709.714844 92.554497 7544.619629 96.239067 5268.870605 121.042397 5347.800293 136.073364 61125.390625 154.083282 16642.925781 162.088852 6918.451172 164.067825 5969.136719 164.565216 5977.343262 180.063492 38870.417969 180.09938 81432.328125 182.078812 173579.5 191.179642 5536.60498 206.078522 22236.292969 224.089157 811367.0 242.099716 394193.28125 242.18602 19649.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016347050 PEPMASS=278.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO7/c1-7(13)6-12-8(11(17)18)4-5-19-10(16)3-2-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=VBCSHBJIKCBGRG-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347050 SCANS=4023 56.05032 4264.234375 58.06583 3893.400146 62.98246 2903.648438 68.05014 2161.357178 70.06588 21593.640625 71.98259 9588.447266 74.060608 4667.133789 84.081299 5223.620117 85.014793 2181.958984 85.019173 26624.101562 86.015427 10775.949219 90.97702 6690.915039 92.548538 4292.566895 92.554337 4871.387695 95.704697 2287.193115 96.081223 21526.525391 101.02375 16081.672852 102.055199 6699.192871 114.055412 10911.075195 114.091637 270828.03125 114.098534 4036.598877 115.606354 2221.844238 116.070877 12710.476562 124.075783 3746.506592 132.092178 3756.818848 132.101776 49164.179688 134.118103 2208.949219 142.086273 261545.453125 142.095505 4215.265137 144.080231 6736.113281 145.084427 11937.451172 146.117325 8537.546875 147.120697 5748.588867 148.034546 55466.789062 150.924271 2071.429932 160.09671 260416.75 172.673416 2113.651123 175.094681 2971.270264 178.107285 69383.109375 200.123734 2559.759521 203.053955 3127.975586 203.125412 4023.900635 215.491531 2270.742432 232.118073 8788.640625 237.035629 4697.279785 260.112854 52254.273438 278.090912 4288.822754 278.122711 327679.15625 278.147644 31180.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016347051 PEPMASS=300.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO7/c1-7(13)6-12-8(11(17)18)4-5-19-10(16)3-2-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=VBCSHBJIKCBGRG-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347051 SCANS=4024 64.608658 3748.641602 65.403954 3635.657471 75.025459 5104.489258 92.548538 6246.869141 92.554482 9861.897461 109.248718 4173.734863 110.058067 8436.125 114.091652 7208.202637 136.072433 6902.681641 137.372223 4132.412598 138.088745 7518.429199 141.015701 30216.5 142.08606 6230.012207 143.128021 4017.220703 154.083878 40135.140625 156.09967 5432.99707 160.096313 19924.519531 182.078781 217924.59375 197.042114 210165.171875 200.089417 86795.453125 220.035156 3771.106445 225.036957 17810.941406 237.035477 9703.839844 238.104156 8120.719727 256.114777 5753.505859 282.094055 34718.273438 287.083832 4741.120117 300.105072 1480096.5 300.176453 18484.742188 300.230011 5359.902832 END IONS BEGIN IONS TITLE=CCMSLIB00016347052 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1ccccc1 INCHI=InChI=1S/C11H17NO/c1-10(13)9-12-8-7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3 INCHIAUX=UCXKJWYAKBQNFK-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347052 SCANS=4025 51.023941 700144.0 53.039631 747735.875 54.17189 554734.3125 58.06604 2945651.25 62.754082 616620.875 67.032127 596094.3125 77.039574 1310583.5 79.055054 2999104.75 88.076263 4563584.0 92.5504 920031.0625 94.040077 713494.0625 95.049767 1456352.0 96.777657 641270.5625 103.054688 4206923.5 105.047241 1158429.25 105.055634 4830594.0 105.070282 641899072.0 105.081978 2415118.75 105.085022 3796681.0 105.093437 1109764.125 105.119186 728754.875 110.431953 787478.9375 117.070122 1088500.375 133.101318 1626746.375 145.101074 7743451.0 149.6091 690055.3125 162.099854 1553636.25 162.12764 208596784.0 180.075592 826016.3125 180.105453 3718822.0 180.111969 2933563.0 180.138184 451573760.0 180.164536 2168019.75 180.171234 2967470.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347053 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1ccccc1 INCHI=InChI=1S/C11H17NO/c1-10(13)9-12-8-7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3 INCHIAUX=UCXKJWYAKBQNFK-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347053 SCANS=4026 51.089439 762118.9375 58.066002 2142439.5 61.843239 850642.75 64.134727 893274.6875 70.633797 886833.1875 79.054817 2499957.0 88.076157 2470731.5 92.547768 1066084.25 92.553223 1530561.875 101.529861 993592.625 103.05484 2885808.75 105.055687 2569611.75 105.070251 487396832.0 105.081581 3232885.0 105.084503 2836699.25 117.07045 1500828.375 119.333191 1041533.25 143.925659 1150465.625 145.100937 8202115.0 162.127563 149606624.0 180.105331 1645103.25 180.138138 339676384.0 180.15004 7379511.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347054 PEPMASS=235.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C13H18N2O2/c1-9(16)7-14-5-4-10-8-15-13-3-2-11(17)6-12(10)13/h2-3,6,8-9,14-17H,4-5,7H2,1H3 INCHIAUX=XPJYTQNMAIWVJJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347054 SCANS=4027 56.050461 88824.875 70.065933 614515.3125 71.377037 42659.148438 84.081413 797947.875 88.076263 4712064.0 92.550598 269344.15625 98.096764 313219.96875 100.076073 70907.757812 102.086693 161987.109375 102.091728 7575217.0 115.054741 115177.234375 116.107239 433653.21875 117.057327 64514.257812 124.111816 69596.3125 132.08139 329174.03125 133.064941 47960.386719 134.060211 330587.28125 134.117523 7819971.5 142.122543 1450419.0 143.888184 41371.390625 148.066422 57008.996094 148.075546 3202883.5 148.087524 107544.476562 154.583694 43446.179688 155.820282 50339.792969 160.01651 61271.160156 160.047974 342843.125 160.054382 287882.625 160.065353 827482.1875 160.075592 49668692.0 160.103317 341453.6875 160.111389 210696.625 160.122849 346498.96875 160.133041 18944026.0 160.160324 112758.992188 174.091202 216727.90625 217.191315 76194.898438 218.081604 376733.53125 218.10228 75848.585938 235.106796 149293.4375 235.144257 4082425.0 235.201309 12892603.0 235.249878 83227.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016347055 PEPMASS=184.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCS(=O)(=O)O INCHI=InChI=1S/C5H13NO4S/c1-5(7)4-6-2-3-11(8,9)10/h5-7H,2-4H2,1H3,(H,8,9,10) INCHIAUX=YJNOXGIRQLACNL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347055 SCANS=4028 56.050461 40036.492188 59.050091 19661.982422 66.318092 17450.599609 70.065933 39682.769531 81.291428 18578.238281 83.061157 30625.507812 84.076393 33059.207031 84.081421 601575.25 84.086304 38994.546875 85.089378 35644.507812 92.55275 27780.851562 93.419296 19916.773438 95.060638 31108.904297 108.005943 34830.789062 108.011719 2064571.625 124.006683 22829.341797 126.022232 54759.320312 128.385315 18762.470703 148.042664 371572.15625 148.991577 19302.949219 166.024292 47026.421875 166.053207 7566737.0 166.083344 84626.992188 166.133377 44833.796875 184.063736 3328710.0 184.144012 172273.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347056 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCS(=O)(=O)O INCHI=InChI=1S/C5H13NO4S/c1-5(7)4-6-2-3-11(8,9)10/h5-7H,2-4H2,1H3,(H,8,9,10) INCHIAUX=YJNOXGIRQLACNL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347056 SCANS=4029 50.316891 32195.679688 53.24725 26774.373047 55.760559 30868.492188 57.987381 35300.113281 65.801224 30447.037109 71.128662 34012.453125 92.549477 79848.40625 93.486481 35970.039062 101.728416 38327.582031 121.841087 34844.007812 127.219353 35464.933594 130.977127 106191.71875 142.123077 41397.917969 154.967972 43879.84375 188.035187 1984037.625 188.070557 146021.171875 206.045746 7843906.0 206.078369 157115.78125 206.138916 119922.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347057 PEPMASS=219.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H18N2O/c1-10(16)8-14-7-6-11-9-15-13-5-3-2-4-12(11)13/h2-5,9-10,14-16H,6-8H2,1H3 INCHIAUX=JLTGKVSFYSTEPG-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347057 SCANS=4030 56.42057 67584.5625 57.535728 78927.296875 67.217728 71286.585938 70.06588 1606863.25 73.315201 82359.484375 88.076263 14212248.0 92.192627 82992.007812 92.548683 112679.40625 92.553612 245622.59375 93.292053 84922.140625 104.945847 89932.101562 105.070343 120041.539062 116.108002 104867.265625 117.070038 280070.59375 118.065109 537137.125 132.08078 3492275.75 143.073151 107285.757812 144.050415 214033.484375 144.057205 604130.4375 144.061981 444523.0 144.080719 79211336.0 144.099594 446639.96875 144.104187 545293.3125 144.110977 202686.28125 174.091171 309918.46875 188.769379 107976.585938 201.131317 587771.3125 219.148895 7488672.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347058 PEPMASS=219.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H18N2O/c1-10(16)8-14-7-6-11-9-15-13-5-3-2-4-12(11)13/h2-5,9-10,14-16H,6-8H2,1H3 INCHIAUX=JLTGKVSFYSTEPG-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347058 SCANS=4031 56.197788 74184.890625 66.6371 80691.109375 67.088676 79376.648438 70.065872 1337325.5 85.326263 77355.84375 88.076286 11322102.0 88.08046 221750.890625 117.070229 289689.5 118.065407 354006.9375 132.080765 3173820.75 143.072632 166374.046875 144.050278 156902.828125 144.057266 457618.03125 144.061951 374897.0625 144.080765 65565348.0 144.09967 380026.65625 144.104218 538735.0 150.966476 91834.25 219.148972 6388569.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347059 PEPMASS=219.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H18N2O/c1-10(16)8-14-7-6-11-9-15-13-5-3-2-4-12(11)13/h2-5,9-10,14-16H,6-8H2,1H3 INCHIAUX=JLTGKVSFYSTEPG-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347059 SCANS=4032 59.185001 50497.617188 62.37582 51010.070312 67.137878 41431.96875 70.06588 813873.8125 80.424011 47101.386719 88.076241 7331720.5 92.293442 47065.074219 92.548599 88921.484375 92.554466 120565.34375 99.455704 48707.011719 105.070084 445859.9375 117.069931 92361.828125 118.065163 225466.8125 127.705383 56247.578125 128.159088 50511.644531 132.080704 1736440.125 143.0728 114253.523438 144.057175 320879.53125 144.062103 216278.234375 144.080688 41680976.0 144.099609 229169.984375 144.104202 313711.53125 156.286804 64459.496094 159.234116 54102.300781 160.133209 61858.933594 174.091232 80377.507812 178.122787 344077.375 201.131302 154230.0625 202.122208 64674.933594 219.148926 3701744.0 222.228394 63418.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016347060 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C11H17NO2/c1-9(13)8-12-7-6-10-2-4-11(14)5-3-10/h2-5,9,12-14H,6-8H2,1H3 INCHIAUX=NGMUIIWIVBDEDS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch2_P7_B8.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347060 SCANS=4033 57.902988 36012.960938 58.065929 144112.265625 76.076401 731482.25 77.03933 64399.363281 82.156242 41479.613281 91.054871 130216.890625 92.549896 62816.5625 93.070427 532555.8125 98.027817 44956.410156 103.054619 245301.5 121.04702 162222.46875 121.05072 196261.640625 121.064957 33951320.0 121.079491 177375.390625 121.083214 252786.3125 130.372345 45570.34375 155.84819 53807.839844 161.094528 61274.605469 178.122818 452360.0 196.133133 8835760.0 201.112015 42733.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016347061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=VKTZKXDXBYTJPY-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347061 SCANS=4034 61.921619 1945.767456 92.552696 4044.839844 96.668663 1992.511108 98.47081 2238.551025 100.039711 6309.717773 115.055893 3039.821045 118.065369 20328.71875 121.645264 2243.30249 130.065033 8436.450195 132.070709 4840.860352 132.080765 103304.15625 142.065018 4685.089355 143.072617 2561.150635 144.080765 55037.890625 144.089508 1412.219604 146.045959 13173.958008 146.059937 315780.96875 146.096222 17616.183594 158.083694 24723.886719 158.096527 9665.702148 160.075424 9352.47168 170.059875 22153.900391 185.107574 3888.260498 188.035263 6141.544434 188.07048 831859.6875 212.86734 2309.436523 214.006958 4026.843018 214.085693 3882.148926 231.112717 79778.945312 231.135849 4907.39502 232.10202 2201.450928 232.153549 2249.318604 273.102997 2680.630371 277.118561 56219.503906 277.171265 7618.231934 277.271759 6238.068848 END IONS BEGIN IONS TITLE=CCMSLIB00016347062 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12,15-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=VKTZKXDXBYTJPY-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347062 SCANS=4035 50.720131 1664.473145 54.68644 1684.354004 75.017601 1934.101074 77.023621 1934.676514 77.932182 1752.30249 89.361359 1863.464111 92.551376 6766.147949 111.910004 1978.835571 112.037033 2276.134521 112.087212 2701.64624 124.036987 9955.538086 124.087151 5094.476562 132.85112 1875.348022 144.080551 18568.546875 156.07666 11333.726562 168.026535 74109.648438 182.057571 42359.792969 192.665405 2019.886475 210.052139 54016.257812 227.077744 11945.930664 253.094589 17400.810547 253.145416 3703.479248 294.930664 2249.378906 299.099884 349408.9375 299.151917 8743.018555 299.313507 3438.906494 299.348694 4113.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016347063 PEPMASS=362.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H23N5O4/c18-12(15(23)24)5-3-7-20-17(19)22-14(16(25)26)8-10-9-21-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,21H,3,5,7-8,18H2,(H,23,24)(H,25,26)(H3,19,20,22) INCHIAUX=IFVFNELMRBUOJE-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347063 SCANS=4036 60.056461 64721.125 68.634178 2453.699707 70.06588 92680.53125 71.049728 3142.455078 72.081413 29566.816406 76.504204 2271.269531 77.360748 2900.625977 84.081337 13654.902344 84.748543 2359.162842 86.071693 3723.946533 87.07975 14515.084961 87.084351 2963.262939 90.544327 4379.527344 92.551697 2784.35376 97.076607 15584.102539 112.079727 3729.237549 112.087212 57414.640625 113.071121 16910.720703 114.102829 161550.8125 115.087433 7026.324707 116.062958 5296.725586 116.070831 78753.984375 118.065086 12179.320312 118.086617 2935.476562 124.41507 3481.404053 128.070633 102572.5625 130.065323 4324.043945 130.097473 205940.515625 130.105515 3500.55542 131.129196 31155.576172 131.594193 2918.450195 132.080566 42652.914062 140.080505 3130.159912 141.065048 3737.040283 144.065414 10355.96875 144.080582 64752.605469 146.059921 128632.09375 146.071472 5920.740234 146.095871 6164.002441 157.108368 7619.319336 158.092422 197737.34375 159.09021 4212.563477 159.101593 5613.660645 160.108063 7759.821289 170.059769 15784.686523 171.091476 11681.510742 172.045227 4003.692871 172.060303 135086.15625 172.071899 1811.861084 172.075897 3240.048828 174.111069 31918.521484 175.11879 425312.46875 184.084869 3384.438721 185.092194 7842.25293 186.128311 3241.540771 188.070435 558453.0625 199.086441 7030.974121 205.096619 9312.49707 213.138123 49925.835938 217.097031 5972.366211 231.098083 3539.041748 238.133438 4629.960449 255.16008 6799.90918 256.144012 22302.546875 257.128418 21441.074219 259.144592 10050.504883 272.186646 26438.011719 299.14978 5062.4375 300.13443 8387.657227 301.165222 5949.661133 302.149902 6340.785645 303.134033 25953.818359 316.16507 40872.207031 317.158875 5152.699219 318.192566 24782.402344 328.128265 4517.445312 328.687408 2862.755859 344.171356 12798.745117 345.155151 21720.890625 362.181702 1277854.375 362.23056 7076.680664 362.273682 7437.944824 END IONS BEGIN IONS TITLE=CCMSLIB00016347064 PEPMASS=362.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N5O4/c18-17(19)20-7-3-6-13(15(23)24)22-14(16(25)26)8-10-9-21-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,21-22H,3,6-8H2,(H,23,24)(H,25,26)(H4,18,19,20) INCHIAUX=GDICFEGUUJBDCZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347064 SCANS=4037 60.056461 64721.125 68.634178 2453.699707 70.06588 92680.53125 71.049728 3142.455078 72.081413 29566.816406 76.504204 2271.269531 77.360748 2900.625977 84.081337 13654.902344 84.748543 2359.162842 86.071693 3723.946533 87.07975 14515.084961 87.084351 2963.262939 90.544327 4379.527344 92.551697 2784.35376 97.076607 15584.102539 112.079727 3729.237549 112.087212 57414.640625 113.071121 16910.720703 114.102829 161550.8125 115.087433 7026.324707 116.062958 5296.725586 116.070831 78753.984375 118.065086 12179.320312 118.086617 2935.476562 124.41507 3481.404053 128.070633 102572.5625 130.065323 4324.043945 130.097473 205940.515625 130.105515 3500.55542 131.129196 31155.576172 131.594193 2918.450195 132.080566 42652.914062 140.080505 3130.159912 141.065048 3737.040283 144.065414 10355.96875 144.080582 64752.605469 146.059921 128632.09375 146.071472 5920.740234 146.095871 6164.002441 157.108368 7619.319336 158.092422 197737.34375 159.09021 4212.563477 159.101593 5613.660645 160.108063 7759.821289 170.059769 15784.686523 171.091476 11681.510742 172.045227 4003.692871 172.060303 135086.15625 172.071899 1811.861084 172.075897 3240.048828 174.111069 31918.521484 175.11879 425312.46875 184.084869 3384.438721 185.092194 7842.25293 186.128311 3241.540771 188.070435 558453.0625 199.086441 7030.974121 205.096619 9312.49707 213.138123 49925.835938 217.097031 5972.366211 231.098083 3539.041748 238.133438 4629.960449 255.16008 6799.90918 256.144012 22302.546875 257.128418 21441.074219 259.144592 10050.504883 272.186646 26438.011719 299.14978 5062.4375 300.13443 8387.657227 301.165222 5949.661133 302.149902 6340.785645 303.134033 25953.818359 316.16507 40872.207031 317.158875 5152.699219 318.192566 24782.402344 328.128265 4517.445312 328.687408 2862.755859 344.171356 12798.745117 345.155151 21720.890625 362.181702 1277854.375 362.23056 7076.680664 362.273682 7437.944824 END IONS BEGIN IONS TITLE=CCMSLIB00016347065 PEPMASS=320.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H17N3O5/c16-13(19)6-12(15(22)23)18-11(14(20)21)5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,11-12,17-18H,5-6H2,(H2,16,19)(H,20,21)(H,22,23) INCHIAUX=HOJWHYJWRWKXGT-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347065 SCANS=4038 66.288223 2541.013184 70.065857 116057.921875 70.069008 2235.746582 83.060928 45834.992188 85.131203 2701.965576 92.554024 3198.201904 95.060829 93439.65625 95.066872 4681.213867 110.071571 58010.027344 111.055473 12001.799805 114.055206 51333.496094 115.086731 23167.556641 116.070801 444749.09375 118.065353 5322.268555 121.064827 26799.867188 123.056442 2388.599121 128.070679 20465.419922 130.065247 6370.806152 131.520493 2696.921387 132.080475 31743.947266 133.097076 15978.460938 135.067902 6071.922852 135.380386 2445.561523 136.075623 42457.34375 144.065353 6887.62207 144.080856 30333.142578 146.059906 134521.953125 147.063171 2961.378418 148.075424 41505.5 156.076645 24963.722656 158.083908 6978.603516 159.091827 7251.683594 160.075989 3269.404053 165.054443 5730.716797 170.060257 10979.970703 171.076126 9527.217773 172.060211 112345.382812 188.070389 660561.75 189.073181 10706.995117 189.086899 30747.359375 192.065506 3356.387451 201.102264 4190.0 204.976471 4447.575195 205.096909 50866.917969 213.101913 5545.444336 228.093445 2927.77832 228.112579 15479.102539 230.128479 753756.8125 230.175888 6918.23291 239.116806 4304.944336 256.143982 99903.234375 257.128052 17230.986328 259.984467 2785.618164 274.118225 331613.84375 274.141327 5581.428711 274.149994 5355.931152 274.163086 6350.217773 302.149536 67575.726562 303.13324 54403.386719 320.005707 3731.565674 320.08432 3442.82373 320.122894 345541.84375 320.160004 254110.578125 320.258484 6360.914062 320.293884 8718.112305 329.66803 3059.092041 END IONS BEGIN IONS TITLE=CCMSLIB00016347066 PEPMASS=320.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H17N3O5/c16-13(19)6-12(15(22)23)18-11(14(20)21)5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,11-12,17-18H,5-6H2,(H2,16,19)(H,20,21)(H,22,23) INCHIAUX=HOJWHYJWRWKXGT-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:3341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347066 SCANS=4039 50.70002 1875.499878 54.23587 1524.602417 61.235741 1838.995483 70.066017 2088.11377 78.044479 1776.458496 83.060921 17740.806641 92.549522 2763.015625 95.06073 32010.613281 110.071632 21299.683594 111.055649 8345.0 116.07074 4151.261719 121.064796 10636.650391 136.075592 21083.318359 146.060303 10882.258789 148.075348 15573.183594 156.076523 10109.211914 168.657669 2583.250977 172.059845 3561.475342 188.070557 43396.570312 228.11377 6993.339355 230.104889 5601.883301 230.111557 5291.862793 230.128525 289636.875 256.143127 3858.073486 274.087585 5037.947266 274.118256 139669.375 283.465729 2477.744385 320.071106 3208.254883 320.08197 2169.376465 320.123932 128019.726562 320.154297 4602.807129 320.293121 3858.832764 END IONS BEGIN IONS TITLE=CCMSLIB00016347067 PEPMASS=320.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H17N3O5/c16-13(19)6-12(15(22)23)18-11(14(20)21)5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,11-12,17-18H,5-6H2,(H2,16,19)(H,20,21)(H,22,23) INCHIAUX=HOJWHYJWRWKXGT-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347067 SCANS=4040 64.738274 1951.195679 66.788353 1814.699341 67.595581 1895.768433 68.891838 2020.471924 70.065628 3858.31958 95.06076 6145.876953 114.055031 2920.287109 116.070763 9998.023438 118.065369 7618.38623 121.064827 3587.779053 128.034302 3002.868652 130.065186 3891.408691 132.080887 21681.277344 133.060669 4940.82959 143.044922 3173.177002 144.08078 23838.728516 145.075348 11460.268555 146.059906 102825.015625 148.075363 3152.118652 158.083862 33581.054688 160.075241 2801.846191 169.075974 14569.708984 170.059921 8711.220703 172.060547 5556.503906 188.070435 327705.03125 189.049835 4520.202148 215.080887 19077.03125 217.097443 3157.33374 230.128372 45267.457031 256.144196 5170.382812 257.090607 7053.476074 274.118195 86774.9375 297.500366 3203.415771 320.124207 39136.886719 320.160675 6108.049316 320.259583 3671.399902 320.294403 7884.061035 END IONS BEGIN IONS TITLE=CCMSLIB00016347068 PEPMASS=320.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H17N3O5/c16-13(19)6-12(15(22)23)18-11(14(20)21)5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,11-12,17-18H,5-6H2,(H2,16,19)(H,20,21)(H,22,23) INCHIAUX=HOJWHYJWRWKXGT-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347068 SCANS=4041 50.228359 3103.254639 52.876652 2114.27002 55.61261 2434.767578 63.080639 2534.139404 69.515823 2811.854492 70.065811 3126.14502 74.024368 3115.588623 75.098824 2812.009277 81.736618 2623.449219 83.060867 3044.747803 86.02433 2516.152588 87.055779 4696.259277 91.05484 5036.470703 92.553207 9192.859375 95.060707 7447.935059 100.03997 5932.467773 102.055206 10076.079102 110.071541 4393.052246 115.055252 5622.723145 116.070633 12753.509766 117.057777 3494.510498 117.070374 5480.813965 118.065338 66376.195312 121.064888 8135.700684 128.034454 19359.134766 130.065277 17918.304688 132.066086 3543.531006 132.08078 221716.515625 133.060822 51759.074219 136.075516 4363.950195 142.064835 11337.888672 143.045242 17620.125 143.073196 9973.268555 144.044525 7868.802246 144.080734 181094.1875 144.092361 6845.366211 145.061157 14925.897461 145.075912 79520.609375 146.04184 11797.450195 146.046432 16846.144531 146.059921 975225.125 146.083603 6149.097168 148.076096 3389.603027 154.06514 10549.9375 158.083801 181719.765625 158.09494 4724.717285 159.091751 19352.609375 160.075317 14754.200195 169.075775 81701.539062 169.090271 4405.898438 170.059845 77008.8125 171.091843 23440.501953 172.024048 10736.082031 184.075195 24101.242188 188.015335 5042.050781 188.035095 24004.849609 188.042374 15927.408203 188.07045 3056176.25 188.098557 17149.615234 188.105469 21961.519531 188.115753 7155.230469 188.135422 3971.927002 189.050629 47418.898438 189.069794 3739.244385 189.073441 3545.215088 197.070816 7032.6875 201.102097 23870.027344 202.086319 3306.244873 211.086533 9431.375 212.069366 3367.689209 213.101959 11570.884766 215.081329 216084.21875 217.096954 19990.021484 228.113693 2853.362061 230.128708 72333.570312 239.080795 15886.074219 243.076202 4697.458984 256.106384 5204.120117 256.144989 5374.589844 257.091797 53465.3125 261.088196 4796.923828 274.118256 470246.03125 275.10199 6196.149414 303.098053 5455.02002 320.123718 278815.125 320.155457 8975.87207 320.257751 7059.949707 320.294373 12802.426758 END IONS BEGIN IONS TITLE=CCMSLIB00016347069 PEPMASS=342.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H17N3O5/c16-13(19)6-12(15(22)23)18-11(14(20)21)5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,11-12,17-18H,5-6H2,(H2,16,19)(H,20,21)(H,22,23) INCHIAUX=HOJWHYJWRWKXGT-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347069 SCANS=4042 57.17234 1960.447388 63.269711 1865.618286 80.883583 2004.6698 92.550911 4377.899414 95.120941 2192.452637 96.006126 12262.612305 123.052582 2334.86084 138.016006 9451.15332 148.58284 2484.962158 155.042435 29128.523438 167.043106 3920.402832 174.810654 2032.614258 182.057465 16406.980469 209.10466 8131.018555 210.052017 19133.753906 221.067566 4709.133301 227.078979 18465.716797 252.110855 9275.174805 253.094376 19095.447266 280.10376 3313.293213 301.143158 4303.994141 314.289551 2882.748291 325.080048 3384.811768 342.10553 171323.484375 342.281677 6967.757324 342.33783 4289.773926 END IONS BEGIN IONS TITLE=CCMSLIB00016347070 PEPMASS=342.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H17N3O5/c16-13(19)6-12(15(22)23)18-11(14(20)21)5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,11-12,17-18H,5-6H2,(H2,16,19)(H,20,21)(H,22,23) INCHIAUX=HOJWHYJWRWKXGT-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347070 SCANS=4043 73.014236 1897.377319 75.591164 1859.841309 76.834648 2035.342163 84.586639 2095.970215 92.552307 3326.2771 96.005928 6775.104004 105.120956 2071.634766 120.487297 2822.466309 138.015839 7793.395996 144.082169 2515.812744 155.042755 21066.578125 166.064407 2153.679443 178.058136 3374.373047 180.077881 2252.197021 182.057861 9956.671875 202.769287 2236.495605 209.10466 6900.285156 210.052155 10966.699219 227.07933 13941.651367 252.110657 8628.135742 253.094086 16483.162109 296.103333 2249.850586 301.140747 3973.250488 307.260345 2607.376465 324.132385 3474.972168 325.078705 3760.843506 342.105377 117747.898438 342.282227 4733.882324 END IONS BEGIN IONS TITLE=CCMSLIB00016347071 PEPMASS=321.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H16N2O6/c18-13(19)6-12(15(22)23)17-11(14(20)21)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,11-12,16-17H,5-6H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=KUMYPRFCZDPTNB-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:3076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347071 SCANS=4044 50.729752 1736.808594 84.182213 1980.529175 92.551842 3341.703613 97.05114 2060.87915 118.065323 13415.992188 130.064804 4093.64502 132.080826 37134.605469 144.029495 2443.145996 144.080841 35406.570312 145.076202 2506.693848 146.059967 191936.71875 148.356277 2661.428467 158.08374 18729.972656 160.075607 4661.677734 169.076126 4277.539551 170.059937 11660.736328 172.024155 5433.426758 188.070465 538708.75 189.072968 2901.313477 202.085876 5065.369629 204.195404 2292.854004 231.130783 9436.849609 275.101044 38423.511719 321.104187 14783.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016347072 PEPMASS=321.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H16N2O6/c18-13(19)6-12(15(22)23)17-11(14(20)21)5-8-7-16-10-4-2-1-3-9(8)10/h1-4,7,11-12,16-17H,5-6H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=KUMYPRFCZDPTNB-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:3574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347072 SCANS=4045 53.6772 2041.146606 60.991489 1882.540283 63.56617 1961.365356 67.108932 2065.733398 69.00296 2126.462402 78.980148 2386.379883 93.706139 2210.881836 118.065437 14997.90625 130.065155 2331.666992 132.080658 46802.851562 142.064301 2288.701904 143.073669 3774.900146 144.028809 6333.920898 144.04454 3702.814453 144.080734 50122.261719 146.059937 274512.09375 158.083664 28985.666016 160.075409 5335.01123 169.07605 4810.145508 170.059525 16349.84375 172.023682 2907.53125 184.075821 2654.822021 188.07045 760892.8125 188.105698 5940.113281 190.034134 4501.130371 202.086411 4734.691895 229.094986 2724.621338 231.131775 5757.574707 275.101379 56445.71875 321.105713 28136.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016347073 PEPMASS=335.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=WDXAKFVGTBWUOO-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347073 SCANS=4046 58.864559 2180.274902 66.197777 2009.77832 81.03405 4259.061523 92.551559 3224.906738 96.387199 2168.307129 97.551811 2378.060059 112.039673 3615.250488 114.055222 3890.717041 118.058128 2920.529053 118.065018 17087.9375 130.064774 15498.589844 132.080765 124437.476562 140.034714 3479.107666 142.064728 3747.849854 143.072845 3411.822021 144.044815 2930.581299 144.080734 62302.164062 146.059921 342722.84375 147.064102 2866.979736 148.060394 6102.125977 158.0448 26238.181641 158.057465 3340.082275 158.083252 15710.757812 160.074509 5767.0 169.266159 2586.325684 170.059814 19153.019531 186.039459 10075.358398 188.070465 950523.875 189.073593 11552.660156 204.050125 17402.251953 216.10199 9050.388672 225.103424 3747.300049 247.771484 2859.16333 250.095367 13742.642578 251.548843 2399.994141 263.942749 2640.615234 271.107239 47403.402344 289.117493 52510.503906 335.122742 82263.984375 335.181946 4290.741211 339.355591 2415.80249 END IONS BEGIN IONS TITLE=CCMSLIB00016347074 PEPMASS=335.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=WDXAKFVGTBWUOO-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347074 SCANS=4047 58.98336 2129.328125 72.890068 1836.087524 76.489059 1868.835571 79.579819 2160.518311 81.034019 2459.547607 83.581238 2086.341797 86.14772 1886.216309 90.977112 2178.453857 91.383888 2248.943604 95.947647 2149.668701 99.649307 2229.340088 118.065208 7970.603027 125.907944 2055.120117 130.064957 5392.180176 132.08075 48474.695312 142.088791 2488.047607 144.08078 31121.394531 146.059937 154440.046875 146.06955 2288.986084 148.003601 8237.5 158.044647 8059.867188 158.083679 13041.449219 160.075729 2693.041016 170.059753 9903.234375 186.039536 3115.837646 188.070404 482031.0 189.073746 5116.711426 203.994049 10630.668945 204.050354 6225.029785 216.102097 7688.14209 270.339844 2447.649658 271.105713 11954.895508 272.089111 2600.622559 289.061707 33277.957031 289.116577 37493.941406 289.147461 2926.230713 335.066406 10762.369141 335.122803 36187.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016347075 PEPMASS=357.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=WDXAKFVGTBWUOO-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347075 SCANS=4048 56.76759 2133.661377 59.499329 1819.973022 70.528839 1783.458862 74.954437 2007.725098 77.483101 2036.652954 90.977158 9971.853516 92.552834 3021.608154 138.721451 2150.079102 152.03299 3011.004883 158.723007 2055.953125 170.042175 9121.625 182.042496 5258.867188 182.057434 26896.640625 188.071884 2202.645996 210.052216 25307.023438 220.934113 9786.869141 226.032166 7411.899414 227.07869 5223.749512 288.922638 6476.554199 293.08905 4312.225586 311.081329 4719.964355 339.094635 53900.195312 352.251312 2338.461914 357.105042 110128.960938 357.140106 2830.9104 END IONS BEGIN IONS TITLE=CCMSLIB00016347076 PEPMASS=357.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=WDXAKFVGTBWUOO-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347076 SCANS=4049 63.47538 2102.830078 79.45488 1914.017822 86.647926 2325.922119 88.488083 2057.249756 90.977226 19733.246094 92.549927 3367.868408 92.554947 2232.192383 96.389038 2249.555176 109.143387 2463.556641 152.032196 2640.429932 163.038605 2450.018555 170.042053 6668.043457 182.057587 19983.037109 182.250122 2210.671387 200.05394 2337.489746 210.052841 22336.271484 220.933884 23389.070312 226.031693 6726.471191 227.079178 3691.436035 267.110718 2742.866211 288.921356 10889.982422 293.089264 3955.932373 314.281036 2400.151855 339.094513 31181.919922 357.105072 100206.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016347077 PEPMASS=334.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-14(20)6-5-12(15(21)22)19-13(16(23)24)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,8,12-13,18-19H,5-7H2,(H2,17,20)(H,21,22)(H,23,24) INCHIAUX=ACDCTTYGQPDWFN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347077 SCANS=4050 50.016441 2215.51416 66.995071 2527.3479 67.775757 2643.81665 68.050346 3934.113525 71.563377 2511.612793 76.039818 3816.480469 84.044907 24864.654297 84.081093 2913.009277 85.028931 6282.209961 86.060669 4893.069824 91.054779 2693.619629 92.552193 8628.963867 94.400681 3083.43042 96.044312 3126.662842 101.07132 9847.479492 102.055206 10675.867188 112.039528 7627.677734 114.055443 16981.462891 116.047943 3298.445312 118.065331 36508.320312 121.064407 3596.021484 130.049911 526537.9375 130.064484 115983.015625 130.085739 5649.134277 132.080811 133037.765625 140.034012 16592.701172 142.049927 17154.851562 142.065231 23717.648438 143.072983 7885.568359 144.044342 5141.759766 144.080688 132602.515625 146.059921 686782.9375 147.076294 357362.5 157.060364 23106.802734 158.044785 59502.425781 158.058868 7932.44043 158.083664 66067.539062 159.079239 3776.126221 159.091476 16135.491211 160.075714 15573.036133 160.087326 3179.945801 168.081299 3514.287354 170.060028 62746.3125 170.096024 52037.105469 180.080719 23229.644531 182.09668 6649.932617 186.022552 4049.47998 186.039566 162273.0 186.091278 9028.366211 188.035263 16184.3125 188.04213 10150.62793 188.070435 2127664.25 188.098358 13565.888672 188.105453 15846.050781 188.125793 5329.946777 198.091263 41122.308594 203.046906 5854.852051 203.066071 130530.804688 204.050339 5457.771484 205.096359 17517.474609 208.075241 12362.358398 210.091049 6848.568848 215.096695 4896.244629 215.117691 131133.53125 216.10141 10393.148438 225.079819 7278.972656 225.101929 110877.53125 236.07048 5206.362793 242.127701 10198.336914 243.113861 3350.821533 253.096786 47940.800781 254.079926 7137.936035 271.10733 775397.875 288.133759 357804.0625 289.11731 15584.564453 299.102539 60984.75 317.112701 38688.125 334.139221 440748.9375 334.172974 13723.996094 334.224731 16185.12207 334.270599 5126.640137 334.311279 5584.978516 337.460052 3215.340332 END IONS BEGIN IONS TITLE=CCMSLIB00016347078 PEPMASS=334.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-14(20)6-5-12(15(21)22)19-13(16(23)24)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,8,12-13,18-19H,5-7H2,(H2,17,20)(H,21,22)(H,23,24) INCHIAUX=ACDCTTYGQPDWFN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347078 SCANS=4051 55.8293 2284.265869 57.47097 2465.326416 58.952518 2076.636475 68.050323 3682.700684 84.045067 22787.875 84.081268 8196.155273 84.509277 2473.011719 85.029007 5099.105469 86.060516 4525.836426 89.977951 2930.179688 92.55024 5604.289551 92.555237 3672.278076 96.421997 2545.404785 101.071518 6963.052246 102.055519 5721.352539 114.055183 13815.720703 115.05513 3661.002441 117.070389 2785.073486 118.065422 31524.658203 126.056931 2564.741699 128.07106 3874.368652 129.065887 4446.123535 130.049973 377683.03125 130.064865 170702.203125 130.086182 8013.063477 132.070755 4993.342773 132.080765 107728.445312 140.034027 9358.666992 142.049652 14416.506836 142.064941 19972.625 143.073639 6434.190918 144.044281 4027.021729 144.080704 95622.273438 145.963791 3040.273682 146.059952 535162.1875 146.460968 3340.005615 147.067108 3184.789062 147.07634 232941.796875 157.060364 16386.716797 158.04483 42260.765625 158.05751 4470.059082 158.083679 75165.757812 158.096375 3753.705078 159.091263 14766.251953 160.075577 15319.683594 168.081024 3579.588867 170.059937 46997.054688 170.096176 29632.462891 180.080383 19035.958984 182.044373 5641.150391 186.039536 118311.265625 186.091736 4219.084473 188.035446 11292.277344 188.070465 1505199.5 188.105667 9085.580078 198.091415 32176.867188 200.054459 5158.530273 203.066116 79273.007812 203.103394 3372.321533 205.097092 12817.520508 208.075806 9587.732422 215.117828 72650.046875 215.137436 6119.041504 225.101837 96262.242188 226.086411 4902.936523 227.118515 4816.483887 242.128387 8989.078125 243.11232 4934.736816 248.028946 3395.089844 250.350723 2855.559326 253.097 51089.285156 254.081009 7440.376953 262.157654 4082.581787 270.124664 3585.20874 271.10733 851170.8125 288.13385 250419.9375 299.101959 34002.992188 317.11264 18721.578125 317.204681 3759.859863 334.139221 333566.0 334.173065 13956.417969 334.229645 10276.241211 334.31189 4197.903809 END IONS BEGIN IONS TITLE=CCMSLIB00016347079 PEPMASS=334.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-14(20)6-5-12(15(21)22)19-13(16(23)24)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,8,12-13,18-19H,5-7H2,(H2,17,20)(H,21,22)(H,23,24) INCHIAUX=ACDCTTYGQPDWFN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347079 SCANS=4052 54.186611 2008.809448 55.625912 2410.831055 56.050411 5368.814941 60.58189 2213.082031 65.724243 2034.838501 66.249573 2199.69043 70.065987 3015.804932 72.081673 4799.35791 73.011436 2527.826416 77.276588 2188.289062 90.037956 13106.983398 98.096863 48909.617188 102.055397 9270.458984 114.055267 3228.059326 118.065453 7599.225098 118.08651 6213.91748 121.065079 4807.38916 126.180099 2690.919922 129.102432 9054.748047 130.049988 2955.456299 130.06543 17854.691406 130.086136 8634.87793 131.06868 8937.969727 132.044754 3218.923584 132.0634 6820.125488 132.084137 1012015.1875 141.102539 2724.232666 142.068497 32550.210938 143.072144 2947.43335 144.080673 25661.759766 146.050781 1556.795898 146.059921 127621.265625 147.076187 38306.429688 157.060364 6306.216797 158.044708 6571.882812 158.083679 34890.039062 159.091827 4224.524902 160.060638 12858.6875 160.077148 89466.710938 169.075897 34819.476562 170.059845 39580.398438 171.091721 8808.823242 175.107101 12184.608398 186.03981 8082.177734 186.07608 6723.018066 188.070435 316849.21875 189.103287 38969.273438 197.070816 4459.40625 199.085648 4394.34082 202.085999 66671.90625 203.066238 20058.222656 211.084778 3364.36499 215.08165 19183.345703 217.09996 59775.824219 229.09671 10743.713867 235.110458 3732.032959 239.080597 4116.336914 259.117462 5227.531738 260.015839 2889.028809 260.125305 11336.878906 271.106934 10391.709961 275.101318 9040.856445 288.13443 79874.40625 288.169098 2811.571289 316.165558 51619.386719 334.137512 38942.757812 334.17807 263791.40625 334.308716 6160.565918 END IONS BEGIN IONS TITLE=CCMSLIB00016347080 PEPMASS=356.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-14(20)6-5-12(15(21)22)19-13(16(23)24)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,8,12-13,18-19H,5-7H2,(H2,17,20)(H,21,22)(H,23,24) INCHIAUX=ACDCTTYGQPDWFN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347080 SCANS=4053 52.045731 1884.172974 55.855541 2121.297852 70.805862 2234.491699 89.029099 2106.312012 92.553917 8439.544922 106.026779 2570.185547 124.036903 24374.28125 137.068222 4464.598633 151.047653 71991.734375 152.031799 69697.359375 163.047668 16789.751953 169.058258 115732.375 181.057739 8104.578125 181.073059 3832.698975 182.041992 4898.92334 182.057571 64285.074219 182.073669 3126.870605 191.042938 4527.589355 210.032898 5662.275391 210.052338 75416.851562 225.047546 7052.698242 227.079346 4862.993164 238.083939 2878.721924 266.125854 32040.806641 267.112396 4403.088379 268.143677 4095.930908 293.089203 35179.15625 294.120087 11437.941406 310.116119 10372.733398 311.099945 8135.701172 320.100922 6932.420898 321.085114 5758.145508 338.109619 34042.046875 339.094788 114841.929688 339.325043 3872.606201 356.121185 462433.9375 356.350067 2545.335205 356.387634 3222.970459 END IONS BEGIN IONS TITLE=CCMSLIB00016347081 PEPMASS=356.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c17-14(20)6-5-12(15(21)22)19-13(16(23)24)7-9-8-18-11-4-2-1-3-10(9)11/h1-4,8,12-13,18-19H,5-7H2,(H2,17,20)(H,21,22)(H,23,24) INCHIAUX=ACDCTTYGQPDWFN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347081 SCANS=4054 72.407272 2104.736816 77.165367 2096.811035 92.553833 2124.573975 93.611618 1998.09668 94.062439 2032.642944 109.530731 2300.444824 124.03701 9551.212891 151.047928 29980.939453 152.03186 29073.453125 163.04744 6139.790039 169.058334 46381.738281 182.05751 30239.376953 210.052567 32487.523438 266.125824 11712.295898 293.089264 19288.751953 294.122894 3838.313965 311.103638 2815.661621 321.08371 6025.376953 338.110657 9881.412109 339.095123 52817.511719 339.326569 2402.540527 343.626495 2914.512695 354.856262 2486.569824 356.121246 171663.015625 356.15625 6049.171875 356.351685 3271.7146 END IONS BEGIN IONS TITLE=CCMSLIB00016347082 PEPMASS=263.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O4/c16-12(17)7-15-11(13(18)19)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14-15H,5,7H2,(H,16,17)(H,18,19) INCHIAUX=FRPVVBUDVXSUGF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347082 SCANS=4055 63.259491 2155.472412 65.898338 2221.258301 70.908249 1993.540527 86.0243 3957.459229 87.681572 2292.956055 91.055054 3625.712402 92.550789 4092.934814 107.049423 4452.438477 115.055153 3276.940918 117.057281 4778.27002 117.069946 3065.030273 118.056953 2925.615234 118.065353 58747.957031 118.073303 4271.591309 130.065384 6078.53418 132.02919 11005.519531 132.080826 153960.515625 142.065506 7221.195801 143.072968 6019.745117 144.044556 4607.508789 144.069016 4237.81543 144.08075 167359.265625 144.092621 3123.736084 144.097595 3417.621094 146.036362 5089.128906 146.059967 773362.625 158.083862 23691.830078 160.074966 12339.138672 170.059998 54095.214844 171.091736 11578.264648 182.324112 2720.75708 188.035522 13937.063477 188.042679 10982.823242 188.070511 1826534.0 188.098618 9825.647461 188.105637 10807.772461 199.990158 7930.886719 200.040512 7546.100586 217.097061 155471.1875 222.129868 3185.700195 245.11116 2825.518066 246.148071 4201.378906 263.102234 59215.953125 263.128876 3851.262451 263.254517 6023.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016347083 PEPMASS=285.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H14N2O4/c16-12(17)7-15-11(13(18)19)5-8-6-14-10-4-2-1-3-9(8)10/h1-4,6,11,14-15H,5,7H2,(H,16,17)(H,18,19) INCHIAUX=FRPVVBUDVXSUGF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347083 SCANS=4056 54.37204 2176.810547 67.327888 2384.942139 67.359253 2147.808105 71.270592 3409.063477 76.377533 2013.880493 86.34684 2253.841064 91.569519 2082.952637 92.553238 2860.557861 98.021591 10986.680664 110.021698 16787.152344 148.478363 2696.458496 154.010956 362334.46875 156.076752 2476.13623 158.299393 2470.82373 182.057526 168451.296875 188.069489 2831.298096 195.0896 6263.735352 210.052414 235455.4375 223.083908 8516.131836 227.077713 3030.692871 228.352158 2187.577393 239.078644 58703.9375 257.106812 5466.851074 285.083984 1643316.75 285.166901 4926.41748 285.265564 5125.193848 285.334137 9017.254883 299.417358 2601.770752 END IONS BEGIN IONS TITLE=CCMSLIB00016347084 PEPMASS=362.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C18H23N3O5/c1-10(2)16(18(25)26)21-15(22)9-20-14(17(23)24)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8,10,14,16,19-20H,7,9H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t14?,16-/m0/s1 INCHIAUX=IRECEWVOLASFMD-WMCAAGNKSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347084 SCANS=4057 72.081459 107880.554688 73.463509 3583.81665 77.039543 5079.363281 78.039108 3183.250488 79.040123 6556.002441 84.081329 40570.878906 85.040512 3455.226807 88.039963 7509.677246 91.05484 5581.582031 92.553299 6268.935547 106.065399 26938.966797 113.10804 8741.827148 115.054764 8573.391602 116.070488 5498.706543 117.057823 9153.96875 117.070221 12432.761719 118.032593 6260.660156 118.056747 6088.039551 118.065193 123456.351562 118.071617 3765.891357 118.086403 126265.351562 127.543793 3795.686279 128.07048 40969.515625 129.102219 85410.226562 130.057571 3056.790771 130.065063 237969.5 130.074982 8997.817383 130.085709 24454.484375 131.068253 6268.923828 132.080719 940326.9375 134.080765 6012.268066 139.086731 28088.568359 141.10202 38019.636719 142.064957 26366.492188 143.072479 33053.695312 144.0448 19534.980469 144.057968 6987.969238 144.080627 1546608.625 145.075958 13384.74707 146.05983 1840889.375 146.092407 4931.043945 146.096512 6596.475586 148.075592 15375.650391 154.064896 49993.695312 156.0681 10600.104492 156.080536 31846.126953 157.07605 7642.322266 157.096405 46831.359375 158.060013 12064.931641 158.083923 145426.75 158.096146 26387.246094 159.091309 26483.025391 160.075409 56146.289062 167.081299 18241.53125 169.076096 6569.648438 170.04541 8969.863281 170.059753 214112.53125 170.074921 7204.144043 170.096741 5132.935059 171.079865 10033.467773 171.09137 705558.375 172.11142 5432.720215 173.106781 22523.947266 174.054794 14752.036133 174.076035 69322.914062 174.090775 12960.878906 175.057526 7240.504883 175.085129 5626.62793 175.107605 139922.015625 175.121292 7063.365234 177.102051 46707.867188 182.060349 11185.953125 185.072006 25244.386719 185.091843 405225.21875 186.12735 39897.753906 187.091492 3558.987061 187.107239 24320.628906 187.123428 15480.107422 188.015152 6098.938965 188.035324 38605.84375 188.042557 30186.105469 188.070374 5309166.0 188.098633 26602.048828 188.105621 37351.351562 188.115646 11439.47168 189.07515 5558.363281 189.101181 6143.710449 190.620834 4709.540527 196.023926 7014.15918 196.111694 18563.515625 198.039368 8735.147461 199.086365 338310.84375 202.086288 14128.695312 205.096741 20738.025391 213.086761 12377.644531 213.138458 12898.928711 215.065033 17078.886719 216.101364 28238.185547 217.096832 466317.5 219.112946 16109.098633 223.107544 36880.550781 231.09433 89841.484375 231.114029 31611.255859 233.127808 18053.292969 242.117462 8345.228516 245.090851 6129.257812 245.129059 7394.9375 253.132706 5591.452637 259.089813 36197.617188 259.144562 9865.611328 270.159637 108742.859375 271.10791 14095.358398 273.137421 53645.054688 287.153137 10937.035156 298.154633 5084.960938 299.102386 24722.919922 302.149872 35288.957031 305.093475 8716.814453 316.164978 1974175.375 316.240509 10035.700195 326.112122 14213.496094 327.095642 21973.634766 330.143616 48913.621094 331.144012 4807.463867 334.172974 5696.154785 336.610077 4418.316406 344.123444 55734.460938 362.170441 547271.25 362.758911 5135.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016347085 PEPMASS=362.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C18H23N3O5/c1-10(2)16(18(25)26)21-15(22)9-20-14(17(23)24)7-11-8-19-13-6-4-3-5-12(11)13/h3-6,8,10,14,16,19-20H,7,9H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t14?,16-/m0/s1 INCHIAUX=IRECEWVOLASFMD-WMCAAGNKSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347085 SCANS=4058 59.95327 5286.432617 61.3792 6047.623535 64.354988 5228.100586 71.982803 10022.946289 72.081558 79400.992188 75.305038 6493.125977 84.081268 13113.280273 85.019348 7157.493164 85.984962 6595.29248 86.01535 30401.037109 90.97702 10971.59082 92.5494 14301.286133 92.554977 12987.360352 106.065323 19144.546875 111.915207 5426.845703 115.054787 14849.826172 117.057983 6571.652344 118.065208 69995.453125 118.086411 98295.125 128.070419 23937.519531 129.102402 70292.671875 129.351059 6266.727051 130.065002 40225.949219 132.080765 733129.5625 139.08638 24449.535156 141.101608 8897.333008 142.065094 16464.910156 143.073181 23800.740234 144.080704 884942.3125 146.059921 1384431.875 154.065277 30681.941406 156.068436 9050.824219 156.080322 11304.577148 157.096497 31702.351562 158.083862 102492.023438 160.075577 18003.015625 167.081116 15730.232422 170.059921 161503.203125 171.079788 6611.230469 171.091431 508871.28125 172.40834 6732.567871 173.107437 22682.142578 174.075928 45796.789062 175.107513 110275.765625 177.10228 26445.751953 185.091965 322584.90625 186.128036 24878.832031 188.035095 39774.679688 188.043808 16322.506836 188.07045 4233341.0 196.112839 15490.660156 199.067703 9051.416992 199.086472 257177.1875 213.087204 9101.96875 213.138123 9303.181641 217.075729 15087.530273 217.096924 365292.28125 223.107788 28686.123047 225.13887 7579.484863 231.097198 84259.101562 259.143097 9536.773438 270.159576 105688.65625 273.122772 24336.591797 282.126343 6077.37793 298.154877 11949.06543 316.125366 10226.333008 316.1651 1747816.5 328.044373 6728.585449 362.170471 508699.375 378.63797 6777.958008 END IONS BEGIN IONS TITLE=CCMSLIB00016347086 PEPMASS=343.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H18N4O4/c22-16(23)14(5-10-7-19-13-4-2-1-3-12(10)13)21-15(17(24)25)6-11-8-18-9-20-11/h1-4,7-9,14-15,19,21H,5-6H2,(H,18,20)(H,22,23)(H,24,25) INCHIAUX=ZKQKVFRPBQXUFZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347086 SCANS=4059 61.31583 4814.687988 62.982479 39849.128906 63.608391 5211.310547 71.982811 69574.398438 74.196297 5006.824707 81.045517 11945.34082 82.053207 9561.854492 83.060951 67331.375 92.552193 26479.603516 95.060806 261674.328125 97.076431 17471.576172 107.060883 59002.3125 109.06369 19224.636719 110.071571 487293.96875 110.077423 11469.608398 110.579163 6225.918457 111.055733 6104.673828 112.087181 50592.859375 117.070251 8665.625 118.065323 37494.382812 122.071404 171622.234375 122.078827 4336.065918 124.087044 699973.1875 124.09436 9004.984375 124.105652 7763.753906 130.065063 38136.496094 132.080688 70015.742188 136.086395 30925.921875 142.06514 18802.025391 144.072327 4611.835938 144.080643 198091.640625 146.059921 602250.1875 153.167862 6761.483887 154.06308 9816.189453 156.07666 2000394.75 158.08371 92530.992188 159.091415 77555.210938 160.075333 14288.331055 166.060654 11986.042969 168.076599 277013.4375 169.076004 16433.412109 170.059906 78421.25 171.091415 88260.375 188.070435 1278071.0 197.107437 12477.831055 204.039993 8584.397461 207.091705 12245.756836 209.108734 44962.933594 210.102036 19118.693359 212.066376 144298.390625 215.081375 26284.255859 224.117935 1506583.0 234.101837 41243.066406 236.117859 117872.8125 244.160294 6548.851562 248.029068 779617.875 251.129242 5877.410156 253.144363 1535920.5 262.097992 13366.363281 275.040009 43393.324219 279.123718 12166.419922 280.107574 62802.527344 284.386414 7366.351562 297.021881 9420.990234 297.108215 9568.459961 297.134155 656321.6875 299.148224 9280.050781 326.141235 7087.813477 343.139648 1801799.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347087 PEPMASS=343.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H18N4O4/c22-16(23)14(5-10-7-19-13-4-2-1-3-12(10)13)21-15(17(24)25)6-11-8-18-9-20-11/h1-4,7-9,14-15,19,21H,5-6H2,(H,18,20)(H,22,23)(H,24,25) INCHIAUX=ZKQKVFRPBQXUFZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347087 SCANS=4060 53.331772 2126.850586 71.937714 2277.107666 72.37365 2299.463379 73.163383 2150.83252 76.668617 2608.474121 77.439011 2530.824951 79.991951 2222.115967 80.952538 2676.191406 81.045464 2845.51416 83.061012 12631.926758 84.049713 2316.420654 90.977287 3503.376953 92.552933 15312.665039 95.060837 56022.039062 107.060226 12638.211914 108.315697 2228.669922 110.063873 4139.734375 110.071564 103779.007812 110.077759 1861.577148 112.087112 7688.138184 118.065224 8615.487305 122.071472 25575.5625 124.08699 125997.875 130.065048 9940.786133 131.09317 2341.715576 132.08078 10669.345703 136.086731 5966.675781 138.051971 3245.13208 142.065369 4147.335938 144.080673 44352.289062 146.059937 116427.59375 146.070435 2195.937744 156.07666 361887.5625 158.083893 19334.804688 159.09227 11947.547852 160.075867 3226.897461 168.07666 43579.3125 169.075378 3611.908936 170.059799 13918.337891 171.091248 17541.839844 179.090363 9873.902344 188.052567 5027.03125 188.07045 228949.828125 188.088303 5010.390137 197.100815 20171.566406 198.221802 3037.692871 209.107483 10114.025391 210.10112 3853.3479 212.066162 25269.570312 212.237244 3881.320557 215.08197 6526.787598 224.100815 4721.367188 224.117935 306836.0 231.884262 2495.668701 234.102509 8640.647461 236.118256 26768.464844 246.454758 2424.139893 253.115585 3688.272461 253.144379 257964.140625 262.098175 5978.923828 280.107635 13115.629883 297.134094 114133.9375 299.150696 3048.242676 325.097412 3648.500244 325.13446 7472.486328 343.139984 293342.21875 343.294983 3289.995117 END IONS BEGIN IONS TITLE=CCMSLIB00016347088 PEPMASS=365.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H18N4O4/c22-16(23)14(5-10-7-19-13-4-2-1-3-12(10)13)21-15(17(24)25)6-11-8-18-9-20-11/h1-4,7-9,14-15,19,21H,5-6H2,(H,18,20)(H,22,23)(H,24,25) INCHIAUX=ZKQKVFRPBQXUFZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347088 SCANS=4061 50.613869 1953.062134 51.569302 1677.416504 55.772449 2061.64209 57.61338 2167.815918 58.07066 1806.146484 58.866081 1941.418213 59.68605 1604.93457 60.389469 1958.097046 67.753723 2380.488525 70.653679 2494.912354 76.542419 2321.925537 83.902702 2618.77124 92.551903 9167.216797 124.243141 2190.273438 133.037033 8034.988281 139.579071 2371.83252 146.068878 3067.815186 164.079224 2631.278076 177.061737 2436.382324 178.058517 72208.429688 182.057007 11789.335938 190.058502 4016.008545 196.265442 2130.384766 199.990753 7986.695312 210.052414 7939.245117 213.141449 2279.643066 219.082443 17240.580078 227.079391 5211.132324 246.101028 3287.869873 249.938538 10616.416992 249.989334 3144.643066 275.125641 18688.679688 289.279938 2588.609131 303.121155 3465.727295 313.748901 2485.591797 319.115723 8485.494141 365.12146 173005.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016347089 PEPMASS=305.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@H]1CCSC1=O INCHI=InChI=1S/C15H16N2O3S/c18-14(19)13(17-12-5-6-21-15(12)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12-13,16-17H,5-7H2,(H,18,19)/t12-,13?/m0/s1 INCHIAUX=QRHIYASUQXQXDG-UEWDXFNNSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347089 SCANS=4062 50.703781 61123.332031 55.560398 59904.914062 56.050308 277381.625 74.16774 67900.53125 77.039864 110108.59375 88.022133 127106.773438 89.039597 143557.609375 91.055099 230685.9375 92.553337 242645.546875 100.02198 802957.625 106.065117 130291.546875 115.054047 441468.875 117.0578 305618.9375 117.07032 315541.28125 118.056763 142655.71875 118.065277 4800958.5 128.01651 99804.976562 130.06514 3276198.5 130.074814 128636.546875 132.080811 18820248.0 142.065079 975372.5 143.072449 988717.5625 144.044495 591713.625 144.080734 13490503.0 146.009369 115090.84375 146.027939 3057225.5 146.034348 361288.3125 146.059967 73911544.0 146.084442 464470.15625 146.099304 331625.25 148.042618 235296.84375 150.054901 191719.21875 155.061066 87392.585938 156.080887 335174.34375 157.075943 192279.078125 158.083771 11234194.0 159.092255 123227.328125 160.075653 924439.6875 168.080536 193209.640625 170.059967 4750481.0 170.096252 1930390.125 174.022079 506905.78125 176.052689 296914.59375 180.081039 281421.0625 182.096924 313996.09375 187.995758 199551.703125 188.015549 240405.546875 188.025299 460619.96875 188.035355 1398581.125 188.042648 754663.9375 188.057312 4564594.5 188.07048 194760064.0 188.098877 832788.125 188.105896 1327524.125 188.116043 364111.96875 188.135437 195336.5 197.107803 275992.84375 202.06839 1170957.5 204.084045 2907007.0 205.076691 103068.898438 214.068665 1059793.375 214.087219 102364.429688 216.047134 604372.25 225.102142 131777.03125 226.085052 395959.15625 231.077469 64219.804688 231.094788 4074044.75 231.118622 123614.351562 242.062714 203769.515625 243.112518 2013744.75 243.137527 124210.835938 259.089722 27587134.0 260.073547 2280969.25 273.102539 310108.875 277.100464 5018625.0 277.131866 131866.34375 287.08432 1122813.125 305.095093 9481372.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347090 PEPMASS=305.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@H]1CCSC1=O INCHI=InChI=1S/C15H16N2O3S/c18-14(19)13(17-12-5-6-21-15(12)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12-13,16-17H,5-7H2,(H,18,19)/t12-,13?/m0/s1 INCHIAUX=QRHIYASUQXQXDG-UEWDXFNNSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347090 SCANS=4063 50.41404 37273.460938 51.062801 31945.962891 54.69997 37106.085938 56.050331 145754.453125 57.700829 39962.757812 72.475227 37756.414062 77.135834 39080.605469 88.021942 69028.140625 91.055023 73659.046875 92.553291 97517.632812 100.022057 264043.1875 114.055603 77722.585938 115.055077 112475.289062 117.057564 110204.046875 117.070671 83019.671875 118.065277 1564271.625 130.065063 994943.9375 132.080826 6370973.5 132.088425 123767.734375 142.065002 290549.71875 143.072739 239266.890625 144.044495 151025.1875 144.080734 4593843.5 146.028107 917482.3125 146.0345 109626.632812 146.059952 25132246.0 146.083664 142070.015625 148.042679 119230.226562 150.055054 97285.914062 156.08075 114000.585938 157.075607 78712.445312 158.060471 162997.671875 158.083755 4392977.5 160.042831 106379.679688 160.075928 395613.03125 168.080627 70591.359375 170.059921 1617226.0 170.095993 607057.6875 174.021912 202389.734375 174.057465 55578.316406 176.052826 106143.023438 180.080994 106444.84375 182.096268 94188.5625 188.025421 135695.03125 188.03511 463539.09375 188.041992 204127.15625 188.07048 62811012.0 188.098679 376792.71875 188.10556 451593.03125 188.115845 125980.578125 188.125092 78439.617188 197.107849 126480.257812 202.068161 474566.65625 204.08403 943438.0 214.068878 398192.0625 216.046967 260241.390625 226.085922 152853.796875 231.094879 1446343.625 241.079117 61002.359375 242.063568 84421.054688 243.111786 625896.375 245.073624 47202.515625 251.578094 48499.589844 259.03299 58944.621094 259.089722 9690504.0 260.073944 663876.6875 277.100281 1520131.625 287.082794 195501.375 287.112427 44945.019531 305.059692 84608.929688 305.095093 3091254.25 305.122009 93573.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347091 PEPMASS=319.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-10(2)15(17(22)23)19-14(16(20)21)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18-19H,3,8H2,1-2H3,(H,20,21)(H,22,23)/t10-,14?,15-/m0/s1 INCHIAUX=WBNNULWZMNJWBK-WAJWKUKPSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347091 SCANS=4064 50.681881 2395.560059 55.302921 2475.013672 64.999199 2184.858887 69.070572 4946.951172 70.883347 2456.868652 74.024353 3318.812744 75.862717 3093.536377 76.592331 2498.09375 83.795647 2880.577393 84.081123 3340.822021 86.097076 18412.875 92.54805 6413.028809 92.554543 12781.910156 96.081467 8480.349609 98.096748 2853.02832 98.18705 2471.212891 112.06266 2618.600098 114.102722 6471.608398 115.05481 8515.352539 117.057533 7981.713379 118.065323 78112.539062 118.07325 5346.266113 128.070801 5952.931152 129.074585 3378.46167 130.065186 29084.0 132.029358 27238.123047 132.060272 3896.048584 132.080811 622189.25 132.101654 9469.091797 142.065277 12431.802734 142.086258 93694.429688 142.097321 5032.02832 143.073425 12828.600586 144.044205 10024.174805 144.069122 4883.341309 144.08078 235681.625 144.100082 29260.398438 145.084335 10306.361328 146.036331 6773.858887 146.059967 1241525.75 156.486237 2988.025146 158.083633 61431.5625 158.096329 3200.416016 159.091766 8333.138672 160.075592 25787.904297 160.09639 23040.708984 170.060013 74424.421875 174.054642 3318.121338 188.035568 25544.119141 188.042999 19791.433594 188.070541 3357259.75 188.088379 96175.835938 188.106232 17204.980469 188.125458 4512.227539 194.021744 14320.0625 200.143616 15265.001953 227.154068 47355.824219 251.04863 9186.604492 256.053192 3160.187256 256.10553 5455.358887 256.132263 37456.570312 273.159485 489593.65625 318.0289 2762.304932 319.074951 9167.295898 319.164917 325258.0 319.193939 21511.623047 END IONS BEGIN IONS TITLE=CCMSLIB00016347092 PEPMASS=341.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-3-10(2)15(17(22)23)19-14(16(20)21)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14-15,18-19H,3,8H2,1-2H3,(H,20,21)(H,22,23)/t10-,14?,15-/m0/s1 INCHIAUX=WBNNULWZMNJWBK-WAJWKUKPSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347092 SCANS=4065 65.21122 2442.479248 69.588829 2437.32251 85.28582 5127.470215 92.549728 4400.968262 92.554573 2786.963623 96.00605 6465.580566 110.093842 3216.249023 122.09407 10052.484375 128.183762 2618.401611 140.10434 6374.755371 148.07341 14034.606445 148.425171 2726.717773 154.08374 28675.285156 160.034042 3155.011475 166.083755 54918.351562 181.073425 2745.468506 182.044952 3861.410156 182.05751 181084.859375 186.298721 2333.266602 210.052078 206098.96875 210.073502 207685.109375 226.044846 25693.607422 227.046585 3262.312988 227.078781 129524.179688 251.151367 36064.988281 295.141357 103685.148438 341.146698 1244229.25 341.257233 4343.010254 END IONS BEGIN IONS TITLE=CCMSLIB00016347093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O4/c18-8-4-3-7-14(16(21)22)20-15(17(23)24)9-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,14-15,19-20H,3-4,7-9,18H2,(H,21,22)(H,23,24) INCHIAUX=CTAIDLGREQEHRF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347093 SCANS=4066 66.462784 12561.128906 72.08123 56388.128906 74.071518 15016.00293 74.856468 11761.34375 77.72464 15274.299805 79.040077 14982.261719 90.03746 17182.464844 92.553978 26444.964844 92.838043 12989.686523 98.096741 46641.367188 102.759644 11995.329102 106.065239 15363.241211 118.06498 77760.585938 118.086571 82152.890625 129.102112 85454.289062 130.054779 15325.287109 130.065063 910413.4375 130.085983 42766.929688 131.06813 32074.53125 132.044525 57963.859375 132.084122 987023.5 133.756287 14471.428711 141.102753 13534.952148 142.066162 15961.626953 144.080658 196843.578125 146.059875 160508.140625 148.075424 18340.615234 154.064728 60497.179688 157.075928 31145.685547 157.096542 13968.696289 158.083694 299541.59375 160.0755 2074011.375 170.05983 36249.914062 171.09137 1050535.625 171.113235 18500.992188 172.075333 140011.203125 175.107803 50349.917969 177.101913 33694.632812 185.091934 94010.320312 186.076111 42474.90625 186.127609 34768.390625 187.087097 28636.404297 187.107361 20724.076172 188.070404 369168.0625 189.066528 47607.320312 189.073669 27506.509766 189.10202 6469477.5 196.111679 25696.871094 199.086502 549019.9375 205.096619 89449.320312 217.096954 979539.5 223.108475 26401.058594 235.107864 126375.4375 243.148987 26309.742188 258.112427 19908.900391 260.126007 33394.1875 270.13739 12869.759766 270.159607 442996.59375 273.121368 14039.702148 288.138275 22381.195312 288.170105 400386.75 298.154083 15712.742188 316.165009 7206804.0 316.240265 42742.5 317.113251 35549.847656 317.147858 18080.087891 334.065674 15446.964844 334.175781 3030424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O4/c18-13(16(21)22)6-3-4-8-19-15(17(23)24)9-11-10-20-14-7-2-1-5-12(11)14/h1-2,5,7,10,13,15,19-20H,3-4,6,8-9,18H2,(H,21,22)(H,23,24) INCHIAUX=OOIIVLDQDGYADZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347094 SCANS=4067 66.462784 12561.128906 72.08123 56388.128906 74.071518 15016.00293 74.856468 11761.34375 77.72464 15274.299805 79.040077 14982.261719 90.03746 17182.464844 92.553978 26444.964844 92.838043 12989.686523 98.096741 46641.367188 102.759644 11995.329102 106.065239 15363.241211 118.06498 77760.585938 118.086571 82152.890625 129.102112 85454.289062 130.054779 15325.287109 130.065063 910413.4375 130.085983 42766.929688 131.06813 32074.53125 132.044525 57963.859375 132.084122 987023.5 133.756287 14471.428711 141.102753 13534.952148 142.066162 15961.626953 144.080658 196843.578125 146.059875 160508.140625 148.075424 18340.615234 154.064728 60497.179688 157.075928 31145.685547 157.096542 13968.696289 158.083694 299541.59375 160.0755 2074011.375 170.05983 36249.914062 171.09137 1050535.625 171.113235 18500.992188 172.075333 140011.203125 175.107803 50349.917969 177.101913 33694.632812 185.091934 94010.320312 186.076111 42474.90625 186.127609 34768.390625 187.087097 28636.404297 187.107361 20724.076172 188.070404 369168.0625 189.066528 47607.320312 189.073669 27506.509766 189.10202 6469477.5 196.111679 25696.871094 199.086502 549019.9375 205.096619 89449.320312 217.096954 979539.5 223.108475 26401.058594 235.107864 126375.4375 243.148987 26309.742188 258.112427 19908.900391 260.126007 33394.1875 270.13739 12869.759766 270.159607 442996.59375 273.121368 14039.702148 288.138275 22381.195312 288.170105 400386.75 298.154083 15712.742188 316.165009 7206804.0 316.240265 42742.5 317.113251 35549.847656 317.147858 18080.087891 334.065674 15446.964844 334.175781 3030424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347095 PEPMASS=337.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4S/c1-23-7-6-13(15(19)20)18-14(16(21)22)8-10-9-17-12-5-3-2-4-11(10)12/h2-5,9,13-14,17-18H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=HCBKGUQZKFWKHZ-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347095 SCANS=4068 52.8041 2264.277344 65.24897 2611.883789 72.47229 2780.311279 76.91066 2636.796875 82.758636 2822.12207 86.024178 11083.327148 90.977203 38312.632812 91.054832 4724.670898 91.980507 8569.969727 92.549713 19833.328125 104.053352 8232.473633 114.055077 3058.830811 115.054993 8044.606445 117.057579 4856.534668 117.069702 3610.656738 118.065331 68230.585938 130.06485 16217.167969 132.029175 131707.96875 132.080765 452336.25 133.031662 85046.03125 136.019882 3065.260986 142.065186 13908.152344 143.073425 9907.103516 144.044113 11173.203125 144.068939 4811.634277 144.080704 228179.265625 144.0923 6866.054199 145.076279 6428.614746 146.059921 1217382.75 150.056961 21029.730469 156.08017 13324.993164 158.044388 10692.895508 158.08371 79378.335938 158.963913 34216.472656 159.967712 12134.933594 160.044296 16106.529297 160.075378 16611.246094 170.05986 84522.195312 170.096191 31907.71875 173.107391 8058.05127 182.096283 8358.636719 188.02536 7913.02832 188.035217 26730.568359 188.042557 15943.243164 188.07045 3252674.75 188.098541 19937.744141 188.105438 21046.060547 188.115784 7565.926758 197.107758 8637.762695 199.123413 4130.143555 206.047913 70409.570312 218.098999 17901.357422 226.950546 17187.199219 227.954483 11738.203125 243.112549 64443.734375 243.137436 3525.251709 245.110168 5235.788086 260.114563 3454.375732 263.917389 3333.066895 265.904755 3002.457764 291.115601 226630.53125 298.151855 4440.628418 337.121857 253903.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016347096 PEPMASS=337.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4S/c1-23-7-6-13(15(19)20)18-14(16(21)22)8-10-9-17-12-5-3-2-4-11(10)12/h2-5,9,13-14,17-18H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=HCBKGUQZKFWKHZ-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347096 SCANS=4069 51.023972 53344.308594 52.756481 47204.472656 55.110359 45034.058594 56.050259 236294.015625 56.50024 56548.765625 65.709061 50555.847656 67.146263 51649.695312 73.011337 74284.742188 77.523933 69810.195312 80.211647 52292.964844 84.625839 55671.355469 88.022087 589211.375 88.040031 148324.71875 89.039261 75890.992188 90.037651 135506.96875 91.054878 66975.804688 91.208267 45845.019531 92.549713 98437.445312 95.640411 62664.132812 100.02195 291593.1875 100.039673 53893.453125 102.037529 194397.359375 104.053452 93231.296875 114.055237 140053.09375 115.054817 200842.171875 117.057663 217936.71875 117.070236 188661.15625 118.032204 180087.75 118.06517 2144637.75 118.073196 125334.0625 130.065063 904253.375 132.047714 185934.84375 132.06015 87508.3125 132.080704 16175023.0 132.109726 53523.964844 134.062851 73232.726562 142.032043 214066.125 142.06517 329776.875 143.072388 370037.0625 144.044647 286351.53125 144.069107 150136.5625 144.080643 6338616.0 146.016556 52896.289062 146.027435 2904235.0 146.047363 337733.3125 146.050751 491599.21875 146.059845 34761684.0 148.04248 3683524.5 148.075439 118875.46875 150.058273 656049.1875 150.234573 76645.945312 156.079697 89853.679688 158.083694 1267939.125 158.096237 138089.65625 160.04248 7993322.5 160.075211 565488.4375 162.058304 413755.75 167.482986 76922.289062 170.027557 172087.09375 170.059784 2256713.75 170.096054 165914.125 174.021851 86215.859375 174.057297 120942.742188 178.05304 90419.054688 182.097595 73531.375 187.198593 62871.632812 188.005203 111041.914062 188.025375 237244.828125 188.035461 713837.5 188.042328 536954.4375 188.070358 91946376.0 188.098709 414715.3125 188.105606 594077.4375 188.115799 206111.546875 190.069366 85767.148438 204.084106 851503.3125 206.029175 201809.203125 206.047821 2424317.75 206.08046 174198.3125 214.068863 113037.921875 222.360184 70868.585938 226.086746 134154.796875 243.112793 543209.9375 259.091125 77187.101562 260.073853 684557.6875 277.100159 1099560.625 283.279785 60951.234375 287.084839 246116.109375 291.11554 4005642.75 297.914886 74309.390625 319.112885 100205.296875 337.120819 8087733.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347097 PEPMASS=337.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4S/c1-23-7-6-13(15(19)20)18-14(16(21)22)8-10-9-17-12-5-3-2-4-11(10)12/h2-5,9,13-14,17-18H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=HCBKGUQZKFWKHZ-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347097 SCANS=4070 57.92754 1883.387451 61.425659 1866.361572 63.0574 1702.946045 92.552368 3575.334473 100.239464 2100.507568 118.065224 12298.888672 127.259903 2090.37085 130.065613 2649.827148 132.028885 20261.863281 132.08075 75731.226562 133.031754 15048.507812 144.080673 39580.84375 146.059982 192891.109375 146.069458 3315.599854 150.05661 4549.301758 158.044235 2348.20459 158.083527 15906.250977 160.041306 2528.664795 160.075226 3398.77832 170.060226 8002.699219 170.09642 9784.292969 188.070465 517999.5625 206.048737 11334.757812 218.098465 3516.028809 229.924606 2528.446533 243.113144 11270.181641 245.111633 2665.138916 250.78241 2459.675293 256.499634 2829.408936 258.132629 3334.991455 275.158386 4025.857422 291.085327 4118.65332 291.115692 40463.878906 337.122803 35501.582031 337.159607 3197.049316 END IONS BEGIN IONS TITLE=CCMSLIB00016347098 PEPMASS=337.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4S/c1-23-7-6-13(15(19)20)18-14(16(21)22)8-10-9-17-12-5-3-2-4-11(10)12/h2-5,9,13-14,17-18H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=HCBKGUQZKFWKHZ-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347098 SCANS=4071 51.38261 12189.577148 54.564701 12266.0625 56.050301 36549.152344 56.341869 12968.055664 57.658821 13401.272461 61.03701 13760.941406 70.277519 14363.483398 86.255386 14004.811523 88.021942 137684.703125 88.03981 19149.820312 90.037552 26571.443359 91.054916 21084.453125 92.550323 64199.046875 100.021698 71116.132812 102.037453 42207.066406 114.055 25536.408203 115.054749 53279.1875 117.057877 18162.363281 117.070152 31423.5625 118.032509 32846.984375 118.056953 18571.714844 118.065277 463169.71875 129.613541 15165.171875 130.065094 206898.625 132.047974 25553.353516 132.080765 3641629.5 142.032242 27381.201172 142.065094 128222.554688 143.072723 95683.601562 144.044403 55467.480469 144.068909 30362.195312 144.080688 1465851.25 146.027496 656132.3125 146.059891 7788545.5 146.084152 54549.238281 148.030594 37510.460938 148.04248 767714.875 149.703217 18106.90625 150.058395 107758.328125 156.079819 23303.626953 158.083755 278831.84375 160.028702 33840.964844 160.042526 1661276.625 160.074997 121156.554688 162.058914 22376.583984 170.027405 25852.466797 170.05986 490503.59375 170.096069 38143.027344 174.022659 17321.830078 174.058167 41237.671875 178.053284 18678.533203 188.024796 37931.089844 188.035782 124514.9375 188.042282 133683.84375 188.070435 19734064.0 188.098816 96308.726562 188.105667 160891.171875 190.06926 35557.402344 204.083969 144425.234375 206.03125 17789.042969 206.047806 543694.125 243.112793 76939.40625 259.090332 29278.248047 260.073639 126253.835938 277.100372 257834.796875 287.083344 21955.107422 291.115723 737354.6875 305.098206 24131.994141 337.121185 1759849.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347099 PEPMASS=359.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4S/c1-23-7-6-13(15(19)20)18-14(16(21)22)8-10-9-17-12-5-3-2-4-11(10)12/h2-5,9,13-14,17-18H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=HCBKGUQZKFWKHZ-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347099 SCANS=4072 64.873993 2792.794434 79.511726 2379.75293 79.591293 2541.951416 80.381638 2481.748291 89.774017 4905.30127 90.977158 119062.828125 91.980507 31838.681641 92.551239 13255.650391 92.9814 3276.918213 96.00602 11343.239258 110.021103 3843.5625 112.086983 10338.591797 115.031151 3047.284424 123.024399 3228.780273 126.03511 5698.362793 127.018913 39269.164062 128.050583 4167.091309 130.06517 22377.757812 136.036835 14771.785156 140.050186 23215.574219 142.493958 3067.011719 155.013535 69167.28125 158.060837 105955.828125 158.074005 5613.780273 158.963913 82868.515625 159.967392 51255.484375 160.034271 40763.527344 160.967728 3285.697754 166.029572 90050.773438 170.023956 8434.334961 172.039963 96253.960938 172.054688 4943.731934 181.073486 9668.260742 182.057434 448939.03125 184.040009 101581.679688 188.070175 9902.083008 199.084167 3544.675537 210.052277 460927.96875 221.104385 41395.734375 223.086777 3189.876221 226.951248 17721.230469 227.078781 79649.351562 227.955139 22118.074219 228.029724 337101.3125 240.081345 9004.924805 251.128693 6323.250977 265.095001 9176.668945 267.12439 3265.531982 269.108002 22041.326172 269.139343 14518.725586 295.118195 6371.487305 297.1026 8473.423828 311.09967 4890.686035 313.060516 5105.783691 313.097382 127816.382812 313.129883 16674.511719 341.123962 11408.681641 359.010315 15430.289062 359.102936 2603292.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347100 PEPMASS=359.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4S/c1-23-7-6-13(15(19)20)18-14(16(21)22)8-10-9-17-12-5-3-2-4-11(10)12/h2-5,9,13-14,17-18H,6-8H2,1H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=HCBKGUQZKFWKHZ-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347100 SCANS=4073 51.758492 3259.953613 70.065697 9017.173828 79.031807 4296.322754 88.708946 3907.140869 89.773872 10620.431641 92.550873 5496.994141 92.773567 4329.46582 96.006126 8137.723633 130.086121 57751.878906 141.101868 14318.132812 144.080643 11931.672852 166.061981 9099.030273 170.024109 18697.662109 172.040176 58834.691406 181.073151 7026.710938 182.05751 1056279.125 182.190308 11737.089844 184.039795 16488.5 187.107513 15686.415039 200.066879 11246.119141 210.052292 975806.75 210.702225 5298.928711 221.104004 5748.431641 223.084045 6739.334961 228.029785 949764.8125 251.873917 4868.984863 255.092224 10280.490234 265.094208 20732.503906 271.087158 24809.548828 272.092468 10208.419922 283.123444 5095.049805 299.082214 62157.246094 313.095825 14581.446289 313.131409 6602.22998 327.07666 42430.191406 327.263885 11058.580078 328.19989 5429.918457 341.092163 17848.845703 359.009552 30987.849609 359.103058 5131697.5 359.17511 24279.607422 359.196899 32831.695312 359.247772 9372.838867 359.289368 30130.404297 359.368744 41902.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016347101 PEPMASS=320.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H21N3O4/c17-12(15(20)21)5-3-7-18-14(16(22)23)8-10-9-19-13-6-2-1-4-11(10)13/h1-2,4,6,9,12,14,18-19H,3,5,7-8,17H2,(H,20,21)(H,22,23) INCHIAUX=NDTQUDIORGIRAX-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347101 SCANS=4074 55.940941 2368.336914 57.329281 2372.918457 59.515862 2370.240967 70.065849 171042.453125 74.796997 2450.627197 80.029617 2597.148926 83.060959 79058.179688 83.065918 4229.563477 89.057007 2286.202637 91.054733 2337.921143 92.551819 4932.410645 93.070419 2528.458496 95.05584 2099.378418 95.060791 162380.40625 110.071587 86478.796875 111.055603 29183.693359 114.055206 69330.6875 115.086906 39154.863281 116.070801 592724.4375 118.065193 13977.225586 121.064888 48535.855469 123.044212 8244.631836 125.071083 3377.87793 128.070618 33496.539062 130.065536 3015.846436 132.080917 37500.113281 133.097 21551.634766 135.068069 12102.376953 135.745224 3475.183838 136.075577 71696.757812 144.044876 3237.771973 144.065521 10610.849609 144.080475 45729.910156 145.996521 2885.424316 146.059891 225627.96875 147.044083 3586.959717 147.06366 4233.261719 148.075546 52886.320312 148.086319 5045.922363 156.076828 38423.140625 158.083664 15265.757812 159.09169 8861.178711 160.075211 3754.369629 165.054321 5766.299316 170.059601 17647.957031 171.075989 17550.222656 172.044998 5566.420898 172.060257 164194.078125 188.070404 919636.625 189.073029 11894.023438 189.087234 41517.820312 192.065506 6637.770996 201.10231 3791.873535 204.976837 5273.910156 205.09668 51880.230469 211.085709 3038.013428 213.10202 12521.432617 217.93399 2921.584473 228.112823 23619.916016 230.008942 5655.259277 230.067413 4424.230469 230.128494 1111625.375 230.175903 8464.192383 239.118042 6166.628906 242.799408 3754.338623 256.144073 126535.609375 257.128662 33170.457031 259.488312 3287.387451 259.983826 3717.644775 273.999573 3742.439941 274.118225 438308.6875 274.149658 11071.587891 274.160309 5877.722656 276.134766 4199.719238 302.149536 74121.828125 303.133118 58284.542969 320.003479 4914.23291 320.085022 7243.966309 320.123291 432480.15625 320.160278 288543.84375 320.202209 6099.170898 320.257233 3754.408691 320.29364 7726.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016347102 PEPMASS=320.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H21N3O4/c17-7-3-6-13(15(20)21)19-14(16(22)23)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8,17H2,(H,20,21)(H,22,23) INCHIAUX=JGQWBNGONVQOBZ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347102 SCANS=4075 55.940941 2368.336914 57.329281 2372.918457 59.515862 2370.240967 70.065849 171042.453125 74.796997 2450.627197 80.029617 2597.148926 83.060959 79058.179688 83.065918 4229.563477 89.057007 2286.202637 91.054733 2337.921143 92.551819 4932.410645 93.070419 2528.458496 95.05584 2099.378418 95.060791 162380.40625 110.071587 86478.796875 111.055603 29183.693359 114.055206 69330.6875 115.086906 39154.863281 116.070801 592724.4375 118.065193 13977.225586 121.064888 48535.855469 123.044212 8244.631836 125.071083 3377.87793 128.070618 33496.539062 130.065536 3015.846436 132.080917 37500.113281 133.097 21551.634766 135.068069 12102.376953 135.745224 3475.183838 136.075577 71696.757812 144.044876 3237.771973 144.065521 10610.849609 144.080475 45729.910156 145.996521 2885.424316 146.059891 225627.96875 147.044083 3586.959717 147.06366 4233.261719 148.075546 52886.320312 148.086319 5045.922363 156.076828 38423.140625 158.083664 15265.757812 159.09169 8861.178711 160.075211 3754.369629 165.054321 5766.299316 170.059601 17647.957031 171.075989 17550.222656 172.044998 5566.420898 172.060257 164194.078125 188.070404 919636.625 189.073029 11894.023438 189.087234 41517.820312 192.065506 6637.770996 201.10231 3791.873535 204.976837 5273.910156 205.09668 51880.230469 211.085709 3038.013428 213.10202 12521.432617 217.93399 2921.584473 228.112823 23619.916016 230.008942 5655.259277 230.067413 4424.230469 230.128494 1111625.375 230.175903 8464.192383 239.118042 6166.628906 242.799408 3754.338623 256.144073 126535.609375 257.128662 33170.457031 259.488312 3287.387451 259.983826 3717.644775 273.999573 3742.439941 274.118225 438308.6875 274.149658 11071.587891 274.160309 5877.722656 276.134766 4199.719238 302.149536 74121.828125 303.133118 58284.542969 320.003479 4914.23291 320.085022 7243.966309 320.123291 432480.15625 320.160278 288543.84375 320.202209 6099.170898 320.257233 3754.408691 320.29364 7726.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016347103 PEPMASS=353.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c23-19(24)17(10-13-6-2-1-3-7-13)22-18(20(25)26)11-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,17-18,21-22H,10-11H2,(H,23,24)(H,25,26) INCHIAUX=BXEZUGCOAGXCBO-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347103 SCANS=4076 53.018169 2309.971436 56.7337 2914.426514 71.982826 26714.158203 75.455208 2668.216064 86.015427 43883.515625 88.590843 2843.963135 90.977188 375752.53125 90.982063 5303.064941 91.054314 4469.424316 92.551598 9730.133789 94.324249 2621.647461 98.587021 3405.758789 115.054863 8364.354492 117.056976 5503.529297 117.070007 4264.536621 118.056686 4381.07373 118.065262 71815.757812 120.08078 17040.228516 130.065125 82371.78125 130.074783 3771.801025 131.048843 2909.397705 132.080811 551407.0 132.088638 7487.516113 132.09137 6228.268555 142.06514 14062.897461 143.072739 11534.517578 144.044266 9137.59082 144.080719 204341.40625 144.09259 5466.713867 146.059952 1091312.0 146.083588 6906.990723 154.002289 3693.94873 158.083755 65184.945312 158.944931 4009.68042 158.964005 289995.5625 159.091492 3819.973145 159.966583 3768.94043 160.034393 341107.84375 160.048737 5320.433105 160.075531 14252.34375 160.088013 3340.224365 166.085953 12899.993164 169.075729 5620.261719 170.046158 5830.858398 170.059998 68870.859375 176.070541 199822.96875 178.086166 8537.407227 179.342163 2812.688232 188.035355 22231.556641 188.04248 15381.145508 188.07048 2885863.0 188.098648 17268.613281 188.105438 21581.744141 188.115448 7213.422852 207.956604 32918.953125 221.989349 9439.350586 222.075562 46780.125 226.951157 65995.328125 230.09642 3206.074219 234.128204 15651.670898 244.111862 23750.929688 248.189362 3104.068604 249.032013 10766.899414 249.058411 3733.092773 251.049591 7258.172363 261.139191 10728.322266 263.065125 3512.238281 290.117218 34593.792969 290.185852 8400.668945 296.397156 3232.306152 307.116486 3791.634766 307.143738 173512.953125 312.164124 3370.60376 353.149841 185246.40625 353.228455 4498.472168 371.924713 3418.190918 END IONS BEGIN IONS TITLE=CCMSLIB00016347104 PEPMASS=375.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c23-19(24)17(10-13-6-2-1-3-7-13)22-18(20(25)26)11-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,17-18,21-22H,10-11H2,(H,23,24)(H,25,26) INCHIAUX=BXEZUGCOAGXCBO-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347104 SCANS=4077 50.023891 2021.868896 50.42522 2133.334229 62.98254 3796.504639 76.470932 3164.345703 90.977219 3049.030029 92.552437 12386.771484 93.781326 4450.478027 96.005547 3607.361084 113.674393 2383.074951 114.084297 2834.413574 122.734413 2711.959473 131.285248 2246.565186 131.906357 2657.178467 132.641846 3166.796143 144.078537 2452.743652 152.068634 3607.713867 156.078568 15615.628906 160.034576 10201.787109 164.068604 3170.862305 174.088867 63257.324219 176.065643 17377.515625 181.073654 4475.375 182.045288 4110.848633 182.057556 223419.640625 188.06813 41364.136719 191.679413 2512.750977 200.068024 42571.886719 210.036331 2948.806396 210.052322 175006.0625 227.078995 51154.699219 244.057846 137729.421875 248.029953 4042.888672 249.031876 17595.037109 249.061142 14008.970703 250.04483 9226.092773 262.93988 2548.584473 285.136169 8239.806641 312.132263 4585.623535 312.167786 72744.523438 313.132812 5696.950195 313.16864 4268.115723 329.125397 36288.910156 334.149078 25712.021484 375.032349 7175.951172 375.131134 953973.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H18N2O4/c19-15(20)13-6-3-7-18(13)14(16(21)22)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,17H,3,6-8H2,(H,19,20)(H,21,22) INCHIAUX=NTGXYKBMBADISX-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347105 SCANS=4078 53.331429 1673.949829 56.499569 1886.173828 70.065712 2711.297363 92.550049 4890.977051 92.555031 3807.929688 95.228394 2007.331055 105.896072 2233.962402 116.070953 17591.945312 118.065117 3193.638428 128.070923 4301.57666 132.080658 3161.675293 144.065384 9720.37793 144.080811 15251.083008 146.059982 71959.054688 158.059387 2324.597168 170.059372 5775.566895 172.045135 3952.343994 172.060272 116994.492188 177.06044 3568.140869 188.052902 4874.958008 188.070526 238984.609375 257.104919 4087.255371 257.128357 11388.071289 303.13443 22881.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016347106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O5/c17-7-12(14(20)21)16-11(13(18)19)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,11-12,15-17H,5,7H2,(H,18,19)(H,20,21) INCHIAUX=UFVXTSLHFCOLKY-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347106 SCANS=4079 56.592789 1699.943604 72.829498 1980.16687 85.624336 2354.437012 88.291931 2003.797607 92.551102 5599.183594 95.380058 1942.861572 116.034218 6536.810059 118.065491 11354.236328 130.06485 4350.547363 132.080688 44164.386719 144.080765 45182.703125 146.059875 148103.265625 148.112152 2410.376221 158.083679 31237.402344 160.0755 3018.191162 162.038544 3488.672607 170.059753 8204.987305 185.107407 2766.14502 188.070404 370009.0 231.112793 14857.09375 242.697479 2292.291992 247.107376 16584.238281 273.42099 2259.826172 280.069031 2505.940186 293.110413 21622.876953 293.169037 3687.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016347107 PEPMASS=315.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O5/c17-7-12(14(20)21)16-11(13(18)19)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,11-12,15-17H,5,7H2,(H,18,19)(H,20,21) INCHIAUX=UFVXTSLHFCOLKY-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347107 SCANS=4080 64.255142 1734.604858 75.854721 1753.017212 81.291542 1926.632202 92.55397 3759.989258 98.991074 2039.032349 140.031311 3107.24707 144.044525 4602.071777 144.101898 2242.318848 154.06485 3826.295166 170.190781 2304.306396 172.114899 1992.103638 182.057343 13797.65332 183.727737 2355.246582 184.021698 16128.089844 198.054077 5142.418457 210.053055 11420.347656 253.094116 3296.907715 269.109497 13776.548828 271.122437 9569.799805 273.549408 2144.55542 285.081696 4363.679688 297.102264 21637.742188 315.039948 3208.137451 315.095795 82170.679688 315.265076 5681.147949 315.304657 3204.166748 END IONS BEGIN IONS TITLE=CCMSLIB00016347108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-8(18)13(15(21)22)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,16-18H,6H2,1H3,(H,19,20)(H,21,22) INCHIAUX=KXXIEXJLSKBKPX-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347108 SCANS=4081 53.443138 1887.856689 55.83247 1821.986816 72.037552 2243.60083 74.082657 1995.478516 84.044891 1999.138794 84.588928 2111.40918 92.553436 2541.352051 101.847702 2131.459473 117.03334 2483.518311 118.065262 25843.201172 120.00338 51694.636719 130.049835 44529.40625 130.065414 7903.691406 132.002884 14603.243164 132.029007 6750.078125 132.08078 126556.25 132.088593 1875.359375 142.06546 3976.75415 143.072983 5443.521484 144.044266 4485.315918 144.080643 68493.9375 144.089203 2093.666504 145.075989 2747.498291 146.059937 370132.21875 158.083862 17204.849609 158.095718 4412.156738 160.075653 7540.375977 170.059677 25499.644531 170.096436 7506.006836 175.992554 12365.584961 176.055313 8922.22168 188.035431 7878.359375 188.070435 1023256.5625 188.105621 7167.600586 202.726364 2436.339355 215.119537 2485.922119 224.114014 2435.078369 232.034149 22713.472656 243.113892 5175.138672 244.09726 7280.890137 249.060608 4721.718262 261.060364 3959.48291 261.122742 46737.675781 263.076263 14041.314453 307.037292 2759.9646 307.066437 125603.296875 307.127258 64201.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016347109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-8(18)13(15(21)22)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,16-18H,6H2,1H3,(H,19,20)(H,21,22) INCHIAUX=KXXIEXJLSKBKPX-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347109 SCANS=4082 56.019539 2589.581299 65.356506 2059.941162 70.728256 2216.854248 75.469704 2195.281738 79.59626 2308.424805 85.566399 2498.338623 92.552696 4361.305176 102.055069 5722.785645 104.257469 2113.666992 118.065224 30531.753906 120.003441 19780.046875 130.049896 47421.671875 130.064804 13163.772461 132.002853 4515.485352 132.029297 9464.935547 132.080765 152870.203125 132.312378 2522.07959 142.064896 4455.075195 143.073044 6379.582031 144.044617 3948.222412 144.080688 74837.578125 146.059921 445458.875 158.060486 2845.52417 158.083755 10486.982422 158.095688 4742.86377 160.075623 6266.86377 170.060425 28658.205078 170.096588 3479.404785 176.054779 13936.863281 188.035294 9651.905273 188.07045 1294045.125 188.105408 9316.588867 217.097458 4070.663818 232.033661 7527.178711 244.097351 7030.635742 261.12262 51341.003906 263.076477 4718.061523 307.067474 45605.515625 307.128021 94164.367188 307.182861 4708.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016347110 PEPMASS=329.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-8(18)13(15(21)22)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,16-18H,6H2,1H3,(H,19,20)(H,21,22) INCHIAUX=KXXIEXJLSKBKPX-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347110 SCANS=4083 54.812119 1819.809692 78.002563 2262.699707 85.079231 1928.488525 92.550278 4470.064453 92.555344 2936.231445 95.099663 2059.031982 142.047546 4280.816895 147.780731 2087.912842 154.010834 3505.880127 182.05751 13345.033203 184.205994 4468.592285 198.036942 6074.22998 198.220551 2635.200928 210.051605 15122.486328 246.90686 2176.003906 283.106781 3862.223389 285.084167 23404.882812 311.099915 4866.023926 329.047577 17797.193359 329.109253 98486.398438 329.281067 7648.500977 END IONS BEGIN IONS TITLE=CCMSLIB00016347111 PEPMASS=329.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-8(18)13(15(21)22)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,16-18H,6H2,1H3,(H,19,20)(H,21,22) INCHIAUX=KXXIEXJLSKBKPX-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347111 SCANS=4084 50.85955 1654.349976 54.462002 1770.965942 55.943359 1811.982544 66.434143 2015.250732 92.550888 5840.167969 117.987846 5641.49707 142.047043 5969.660645 144.043701 2704.384521 154.01062 6141.870117 182.057251 17182.388672 184.20607 2547.088623 197.078476 2245.70874 198.037247 8499.561523 198.221848 2392.829346 209.258865 2241.270752 210.052383 15830.183594 221.105072 4459.189453 283.106873 3692.467041 285.08429 26559.384766 314.228394 2299.382324 329.047974 35974.402344 329.109497 93319.273438 329.281555 4663.745605 END IONS BEGIN IONS TITLE=CCMSLIB00016347112 PEPMASS=392.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H21N3O4/c26-21(27)19(9-13-11-23-17-7-3-1-5-15(13)17)25-20(22(28)29)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-25H,9-10H2,(H,26,27)(H,28,29) INCHIAUX=PNHMDYFPOJUESL-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347112 SCANS=4085 52.120178 2109.193115 62.294472 2236.309814 65.530151 2032.654907 81.200417 2267.874268 92.552818 6769.164551 118.065224 11018.068359 130.065186 15150.092773 132.08078 53291.582031 139.27475 2710.477783 139.426147 2463.715332 141.283005 2920.644775 144.080704 44317.632812 145.076019 60674.742188 146.059921 203339.234375 156.080917 4162.455566 159.091644 2833.452393 160.075302 3566.391602 167.136154 2534.954346 170.059967 18841.744141 188.070419 670706.5 198.007874 2464.538818 205.096222 16175.506836 213.139313 3710.417969 215.081177 39228.714844 217.097382 19475.390625 229.096725 8564.304688 272.187286 3226.466553 346.1539 18879.613281 392.16098 32613.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016347113 PEPMASS=392.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H21N3O4/c26-21(27)19(9-13-11-23-17-7-3-1-5-15(13)17)25-20(22(28)29)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-25H,9-10H2,(H,26,27)(H,28,29) INCHIAUX=PNHMDYFPOJUESL-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347113 SCANS=4086 50.788342 1847.352783 53.493858 1915.008179 55.4921 2316.231689 74.597229 2086.485352 79.3442 2187.864258 80.538528 2229.469238 92.550201 4565.915039 94.159523 2182.633057 115.950211 2341.44043 118.065239 8210.464844 130.064987 12292.004883 132.080765 31150.636719 144.080566 25586.919922 145.075928 35272.90625 146.059937 109241.5625 149.023026 6096.884766 150.026321 3038.103271 170.059631 8984.235352 175.876022 2428.187256 188.070465 342781.0 188.106003 3226.08252 193.037415 2588.067871 198.843567 2563.437256 205.097 7892.877441 215.081299 19447.03125 217.096832 10618.669922 234.002136 2374.676025 282.890778 2687.02417 346.154938 9024.964844 366.99704 3003.449219 392.161377 19305.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016347114 PEPMASS=414.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H21N3O4/c26-21(27)19(9-13-11-23-17-7-3-1-5-15(13)17)25-20(22(28)29)10-14-12-24-18-8-4-2-6-16(14)18/h1-8,11-12,19-20,23-25H,9-10H2,(H,26,27)(H,28,29) INCHIAUX=PNHMDYFPOJUESL-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347114 SCANS=4087 52.768188 2109.010498 53.934528 2107.027588 56.09248 2397.880859 62.786171 2493.289062 62.982491 8051.123047 71.575493 2268.95166 78.427193 2093.927246 90.977303 6567.027344 92.550583 13888.859375 96.006012 39592.101562 154.011124 7729.502441 166.062012 13068.650391 176.447006 3025.672363 181.073929 6119.529297 182.044907 3344.684326 182.057495 188627.671875 188.9823 3135.983887 195.089874 4849.058594 210.019485 4706.665527 210.051971 244382.78125 221.068298 57730.480469 222.053055 7020.568848 227.056 5556.277832 227.078781 155530.125 239.079071 21083.078125 252.060669 14680.861328 278.039124 25396.125 283.068878 27977.519531 294.168213 3661.310303 295.121735 3143.178711 320.921021 2598.58667 324.148376 12912.779297 338.156372 3247.406494 352.10907 9301.931641 363.974426 3200.681885 368.136292 28946.5 414.141968 762396.3125 414.258179 6948.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016347115 PEPMASS=369.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O5/c23-14-7-5-12(6-8-14)9-17(19(24)25)22-18(20(26)27)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=QKEJDPLPNQNGHS-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347115 SCANS=4088 55.080879 1787.933716 64.644676 2406.901367 67.465134 2179.404053 71.908783 2048.774902 80.166183 2101.991943 92.552612 4689.027832 107.049339 5079.204102 118.065323 18035.955078 123.04425 5169.213379 130.065292 6880.913574 132.080826 95277.570312 136.075485 5454.441406 142.064941 4031.537598 143.073029 3294.986816 144.080795 47638.539062 146.059998 269266.96875 147.043549 5293.106445 156.080276 3649.885254 158.083923 26822.216797 159.09108 4329.780762 160.075714 5242.981445 163.069016 2480.022949 165.05423 10097.587891 170.060181 17976.570312 188.036224 3177.03125 188.070526 728178.5625 192.065109 28649.371094 194.081543 3577.393555 199.868988 2593.506104 217.097198 2932.81665 221.31575 2527.449951 231.209259 2416.228271 237.746338 3075.321533 238.070023 9646.389648 260.106995 6106.254395 277.134338 4280.463379 306.112366 9771.871094 307.143066 4003.805176 321.777496 3075.378174 323.108459 2015.109863 323.13855 82641.65625 369.022888 2859.036377 369.144928 52220.1875 369.187256 3812.102295 END IONS BEGIN IONS TITLE=CCMSLIB00016347116 PEPMASS=391.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O5/c23-14-7-5-12(6-8-14)9-17(19(24)25)22-18(20(26)27)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=QKEJDPLPNQNGHS-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347116 SCANS=4089 50.55135 1796.979004 92.550247 6648.789551 103.75869 2150.242676 135.486862 2417.043213 139.574738 2146.913574 149.023422 25654.212891 182.057068 17540.734375 190.08429 3048.731445 192.936539 2183.06665 198.05249 6766.150879 204.062561 5935.443359 210.052109 14943.935547 210.438766 2528.977295 216.063339 3666.78833 227.078781 6834.844238 260.052826 10523.733398 272.127594 2624.453613 345.120911 3469.144775 391.009277 3393.822266 391.126068 103454.757812 391.167175 2376.540283 END IONS BEGIN IONS TITLE=CCMSLIB00016347117 PEPMASS=305.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-9(2)14(16(21)22)18-13(15(19)20)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17-18H,7H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=IDVVJGWRXMCEGI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347117 SCANS=4090 53.26569 1810.065552 90.977074 9164.972656 92.54921 2678.901123 92.554153 3239.714111 102.667877 2045.392944 118.065376 8472.512695 128.070694 5787.221191 130.065109 4604.763672 132.080795 38723.777344 138.091187 2097.115967 144.080704 17004.210938 146.059952 99755.429688 158.083313 4485.762207 160.042664 2597.8479 170.059982 4573.879395 174.076111 7248.160645 180.790924 2428.712891 186.126343 2645.604248 188.07048 273330.375 199.990723 9125.667969 208.012527 8486.663086 213.138184 4836.442383 220.034637 3071.584961 226.024384 2391.310303 242.117722 3847.694092 259.090607 2870.075684 259.143738 28174.253906 287.085175 3225.25 305.027771 3739.597168 305.096375 3810.967285 305.149689 21121.072266 305.303986 4117.79834 END IONS BEGIN IONS TITLE=CCMSLIB00016347118 PEPMASS=305.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-9(2)14(16(21)22)18-13(15(19)20)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17-18H,7H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=IDVVJGWRXMCEGI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347118 SCANS=4091 52.40823 2295.39624 53.741169 2445.758545 63.012749 2574.214844 72.081337 8092.391602 76.615936 2589.780762 78.394913 2281.492432 79.464996 2738.442139 82.065659 7499.003906 90.977074 17913.09375 91.054863 3093.815918 92.551392 14905.181641 97.730873 2503.066406 115.055069 8251.120117 117.057747 4892.274414 117.06974 3676.821777 118.065376 63724.066406 128.070618 78817.742188 130.065063 25789.955078 130.085754 14054.743164 132.08075 502605.4375 142.065353 15496.521484 143.072708 13537.582031 144.044601 7505.490723 144.068909 5153.160156 144.080673 217254.265625 144.092499 5243.321777 145.084152 2703.904297 146.059906 1125921.0 146.079971 22294.392578 158.059677 3816.800537 158.083633 61598.667969 159.090714 4577.978516 160.075089 21654.160156 170.05983 68716.71875 170.991364 3277.9021 174.076065 96120.148438 186.054153 3812.979248 186.127335 23645.488281 188.035233 26371.75 188.042786 16113.333984 188.070419 3140037.0 188.098618 17215.486328 188.105484 19529.712891 188.115814 7472.586914 188.136536 4670.727539 196.111267 3970.133301 204.039474 6784.938477 213.138306 36832.375 214.067245 28292.880859 228.082062 3874.281006 242.091507 5570.870605 242.117538 45817.960938 245.036682 2667.19458 246.092941 7569.670898 248.029251 3069.787842 259.143768 372270.6875 266.038391 9474.456055 294.049438 3718.597168 305.149261 277989.8125 305.242737 3528.865723 END IONS BEGIN IONS TITLE=CCMSLIB00016347119 PEPMASS=327.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H20N2O4/c1-9(2)14(16(21)22)18-13(15(19)20)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17-18H,7H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=IDVVJGWRXMCEGI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch1_P1_E9.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347119 SCANS=4092 56.619308 1764.625488 76.698082 2229.204834 79.618248 2040.223389 96.005829 3477.821777 108.078613 3146.912109 116.034538 2374.894531 125.963478 2762.73584 130.988556 4420.137695 134.057724 5009.662598 139.937988 2025.543335 140.068039 9532.610352 152.068176 20045.876953 182.044968 1496.38855 182.057404 71268.421875 191.040192 7752.232422 196.05806 103995.5625 196.076492 2347.805664 210.035126 1673.210083 210.052261 84876.84375 210.072281 5042.866699 211.86055 2622.719238 225.754272 2560.931396 227.078323 31766.232422 237.135727 7208.081543 255.143906 2574.138184 263.580872 2438.302002 276.041534 3311.60791 281.12561 34396.0625 294.052124 7816.894043 300.037964 11026.323242 316.033447 4010.059814 327.051453 20631.224609 327.130981 495253.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347120 PEPMASS=346.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H20NO10P/c12-7(8(13)5-21-22(18,19)20)4-11-6(10(16)17)2-1-3-9(14)15/h6-8,11-13H,1-5H2,(H,14,15)(H,16,17)(H2,18,19,20)/t6?,7-,8+/m0/s1 INCHIAUX=ODTBSXXTLZPIQW-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347120 SCANS=4093 56.526459 1946.891479 57.61956 2213.462402 59.063782 2324.437012 59.797729 2119.461182 61.721539 2138.169678 61.965618 2285.304199 63.495689 2235.757812 74.943871 2071.494141 86.060623 3263.869873 90.891617 2274.067871 92.547699 2721.94873 92.552887 5784.215332 98.060333 16434.837891 101.40657 2572.770264 104.070747 9306.75 105.07019 52934.21875 121.064743 3516.730713 124.075546 5811.208984 128.070587 21915.933594 140.070084 10362.092773 142.086075 53934.613281 144.065323 15070.333984 156.065414 6162.85498 166.086227 16961.232422 174.076157 16015.888672 184.096634 32955.527344 186.075897 21728.634766 194.08078 11706.198242 202.107056 758648.6875 212.091141 34785.726562 220.117386 5066.401367 223.074722 2520.476807 230.101868 95498.859375 248.112396 568436.9375 282.074036 3046.912598 300.083893 40292.34375 310.068787 8812.860352 328.078827 5902.963379 328.205292 77344.5625 346.089081 239818.203125 346.215515 59063.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016347121 PEPMASS=379.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@H](O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C13H19N2O9P/c16-10(11(17)7-24-25(21,22)23)5-14-9-3-1-8(2-4-9)13(20)15-6-12(18)19/h1-4,10-11,14,16-17H,5-7H2,(H,15,20)(H,18,19)(H2,21,22,23)/t10-,11+/m0/s1 INCHIAUX=UVHSFLBQAQNFNW-WDEREUQCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:3966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347121 SCANS=4094 58.017601 6224.950195 62.062592 6535.570801 76.012573 26184.169922 76.016388 8528.21582 89.500511 8001.815918 92.551247 22723.263672 94.769051 7428.444336 98.984833 9466.678711 102.163223 8209.863281 105.05896 28985.009766 105.566223 7433.310547 106.065361 10646.197266 118.065002 42105.238281 119.037666 10532.854492 120.044403 76139.125 132.044022 100520.234375 133.048157 12173.820312 136.075409 19779.388672 144.080261 31091.6875 146.059692 48175.796875 160.075226 22720.865234 162.054611 71660.507812 162.091248 35424.042969 163.086578 8618.621094 168.19812 7066.164551 170.05983 32717.230469 173.243698 8975.501953 176.070465 42406.445312 180.101685 101533.507812 185.659164 8147.403809 188.05275 19275.984375 188.070297 632119.3125 188.08815 14973.536133 201.101852 18102.105469 206.080856 1253570.875 207.075729 88439.914062 208.079727 42130.890625 217.096024 16036.359375 224.091309 1644873.25 235.108307 11971.271484 240.580734 8104.748535 245.091492 158269.140625 263.102234 193705.359375 268.036591 213018.15625 281.112549 533266.5 286.046936 1689873.125 303.92337 15494.294922 303.984985 85018.9375 304.001068 58401.902344 304.057404 12737137.0 304.115173 78016.1875 304.129608 95895.976562 304.151184 32102.291016 304.170074 14078.535156 322.067993 186290.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016347122 PEPMASS=401.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@H](O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C13H19N2O9P/c16-10(11(17)7-24-25(21,22)23)5-14-9-3-1-8(2-4-9)13(20)15-6-12(18)19/h1-4,10-11,14,16-17H,5-7H2,(H,15,20)(H,18,19)(H2,21,22,23)/t10-,11+/m0/s1 INCHIAUX=UVHSFLBQAQNFNW-WDEREUQCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:3932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347122 SCANS=4095 57.11087 2205.306885 57.208241 2270.977783 57.411591 2461.358398 61.883808 2077.445557 68.337486 2069.445312 90.162148 2552.150635 120.966133 29132.470703 170.059677 14431.242188 172.690903 2774.152344 180.101822 3643.754883 188.070267 37376.886719 206.060883 6447.603516 206.080826 331279.375 212.170029 2529.234375 221.23378 2842.417725 224.091003 9281.841797 228.064651 2741.059082 245.091995 3692.973145 263.102448 7485.033203 281.112274 14673.105469 286.048065 7697.802734 290.018951 13325.381836 303.094421 435513.71875 304.057617 21586.144531 308.028961 50734.875 321.104126 7502.819824 326.039246 149152.359375 383.063599 3287.320801 401.071198 150571.0625 401.11087 3409.298096 END IONS BEGIN IONS TITLE=CCMSLIB00016347123 PEPMASS=405.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C15H21N2O9P/c18-9-1-2-11-10(4-9)8(5-16-11)3-12(15(21)22)17-6-13(19)14(20)7-26-27(23,24)25/h1-2,4-5,12-14,16-20H,3,6-7H2,(H,21,22)(H2,23,24,25)/t12-,13-,14+/m0/s1 INCHIAUX=JSMXPCOZAXOOQE-MELADBBJSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347123 SCANS=4096 65.549332 2492.77124 69.034157 2783.595459 72.380386 2509.196289 82.731689 2381.745361 86.060066 2607.499756 87.044418 9458.543945 92.550743 5843.368164 98.742233 2481.735352 98.984612 338921.96875 98.989822 5426.085449 104.070923 37782.222656 104.926033 2576.415283 105.05513 14442.931641 108.599792 2566.866455 113.797928 2817.452637 114.055473 2620.049072 116.995049 18253.916016 134.059753 11922.225586 142.05014 7310.878906 146.060654 3139.361572 148.0755 59593.316406 153.568604 2840.897217 159.068466 2712.729248 160.049881 6020.953613 160.06041 364928.3125 160.075302 35622.121094 162.044403 2313.114014 162.05481 111297.414062 162.068451 4044.863525 162.434158 2951.295654 186.054428 10399.050781 194.022568 3291.108154 198.33905 2639.69751 202.04747 19724.021484 203.0112 4137.082031 203.031296 115734.242188 203.050705 3178.148193 204.049988 4520.866699 204.065353 417407.75 212.032242 5829.708984 233.0923 4948.980469 258.036621 9337.089844 261.122864 39058.484375 307.128113 106630.875 359.100128 19027.84375 387.094421 4271.653809 405.105133 150871.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016347124 PEPMASS=405.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C15H21N2O9P/c18-9-1-2-11-10(4-9)8(5-16-11)3-12(15(21)22)17-6-13(19)14(20)7-26-27(23,24)25/h1-2,4-5,12-14,16-20H,3,6-7H2,(H,21,22)(H2,23,24,25)/t12-,13-,14+/m0/s1 INCHIAUX=JSMXPCOZAXOOQE-MELADBBJSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347124 SCANS=4097 53.42379 1949.289062 53.76054 2028.442139 54.46838 1911.076172 71.982788 361445.3125 72.986069 5021.775391 85.019051 345449.03125 86.001328 5488.996582 86.015404 1470114.125 86.023613 5401.838867 86.02636 11116.65332 87.018639 6412.586426 90.977142 222507.40625 90.98542 4131.622559 92.552773 6960.342285 104.025688 4261.478027 148.043716 13355.585938 149.040451 30556.388672 153.00563 37234.230469 154.002029 129461.859375 154.014618 5982.652344 199.482178 3571.262695 201.997665 7380.358398 202.994171 19840.003906 216.031219 154343.515625 217.027618 244711.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016347125 PEPMASS=427.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C15H21N2O9P/c18-9-1-2-11-10(4-9)8(5-16-11)3-12(15(21)22)17-6-13(19)14(20)7-26-27(23,24)25/h1-2,4-5,12-14,16-20H,3,6-7H2,(H,21,22)(H2,23,24,25)/t12-,13-,14+/m0/s1 INCHIAUX=JSMXPCOZAXOOQE-MELADBBJSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:3033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347125 SCANS=4098 50.1488 1914.053955 54.23497 2075.100098 54.485939 1822.50354 63.18515 2104.226318 78.269623 2543.673828 80.196678 2298.297363 90.979027 2617.686523 92.553337 3220.606934 105.349182 2340.135254 116.070717 3786.415771 120.966209 8339.390625 126.052696 3545.987061 138.052521 9439.25 160.060226 7323.529785 181.08638 3019.620117 182.042313 26420.251953 198.052505 16614.705078 204.065094 8568.813477 208.225235 2271.934082 220.559433 2450.718018 224.029099 5827.683594 225.013184 10168.745117 226.046448 14546.491211 278.564636 2870.644775 329.110016 87337.914062 395.028992 2545.73877 422.570099 2465.854004 427.086914 30426.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016347126 PEPMASS=373.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H25N2O9P/c1-8(15)14-9(12(18)19)4-2-3-5-13-6-10(16)11(17)7-23-24(20,21)22/h9-11,13,16-17H,2-7H2,1H3,(H,14,15)(H,18,19)(H2,20,21,22)/t9-,10-,11+/m0/s1 INCHIAUX=QOLIRCNGPSPMCA-GARJFASQSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347126 SCANS=4099 60.04512 2688.616699 63.527771 2257.676025 68.049698 2436.427246 68.78894 3976.881592 70.065613 3199.618896 84.081337 245031.265625 84.959793 2621.895752 85.065208 5618.650879 86.096848 16402.017578 92.55014 18446.761719 96.04493 2639.362793 96.080887 4403.1875 98.096512 13124.097656 104.070908 51442.382812 110.096573 7712.661621 112.111649 5642.100098 113.107353 10805.418945 116.071289 6466.201172 126.091339 100071.375 128.070496 6833.446289 128.106644 8402.202148 129.101929 6032.494629 130.086166 146509.828125 134.096344 93968.484375 136.111679 7768.373535 138.09108 9196.856445 142.086227 20328.183594 152.106873 23058.572266 154.086594 6767.568359 155.117691 62392.453125 156.101807 19038.707031 159.112137 6067.387695 169.133377 22414.478516 170.116745 12677.067383 172.09697 27870.240234 172.133072 42160.539062 184.096649 9777.088867 187.144211 18706.667969 188.111206 4662.028809 188.128021 85697.242188 189.122498 7057.118652 197.128021 38123.132812 198.084564 4723.348633 201.122971 58190.652344 211.14357 10042.787109 215.13884 11922.579102 216.122101 4373.356445 229.154373 47177.359375 231.169983 12139.433594 233.14917 241260.703125 239.138229 7364.780273 250.083069 10952.727539 257.149109 108912.59375 257.176025 6022.071289 268.094086 32747.197266 275.097168 15812.108398 275.110107 12625.05957 275.159576 2247410.5 275.221283 16056.748047 293.170349 37176.714844 295.105194 6869.845215 313.114502 6193.700195 331.125641 6466.104004 337.115601 14041.664062 355.124908 37608.101562 373.136292 725144.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016347127 PEPMASS=395.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H25N2O9P/c1-8(15)14-9(12(18)19)4-2-3-5-13-6-10(16)11(17)7-23-24(20,21)22/h9-11,13,16-17H,2-7H2,1H3,(H,14,15)(H,18,19)(H2,20,21,22)/t9-,10-,11+/m0/s1 INCHIAUX=QOLIRCNGPSPMCA-GARJFASQSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347127 SCANS=4100 51.15379 2231.687988 64.195763 2293.853027 80.851067 2299.65625 84.081444 4287.292969 92.55394 3015.017578 116.366341 2886.948975 166.084778 2455.487549 169.113983 2308.213135 209.125687 47872.625 210.106476 2349.713379 228.551804 2689.516113 229.274231 2786.615967 238.104324 4204.02832 255.13092 6331.540039 275.159332 12127.297852 279.129211 2496.249756 297.141479 370364.40625 297.177277 5105.230957 377.110596 3021.190674 395.118408 31520.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016347128 PEPMASS=425.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C14H25N4O9P/c1-18-8-16-5-9(18)4-10(14(22)23)17-13(21)2-3-15-6-11(19)12(20)7-27-28(24,25)26/h5,8,10-12,15,19-20H,2-4,6-7H2,1H3,(H,17,21)(H,22,23)(H2,24,25,26)/t10-,11-,12+/m0/s1 INCHIAUX=YZLAKNIXJWGDCN-SDDRHHMPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347128 SCANS=4101 78.745377 3498.661133 81.789581 13976.358398 83.061012 3547.968262 92.552094 27839.158203 95.060944 6901.753418 96.06356 3454.794189 96.069077 13536.8125 97.076599 5184.891113 98.060387 33350.402344 109.070473 3301.422607 109.076218 127477.984375 110.07151 9203.000977 116.053543 25663.033203 116.057442 20052.935547 116.070732 4121945.75 116.087837 26620.755859 116.102921 5043.557129 122.071678 4174.980469 124.086929 125556.96875 126.102654 28147.099609 130.085754 8824.241211 134.080811 4215.634277 142.026215 976582.8125 143.030212 381945.09375 144.101608 20557.335938 150.102814 6066.296387 151.084579 3951.949463 152.081039 9150.795898 153.06546 70960.390625 156.076172 4487.141113 158.08075 7104.773926 164.08168 16497.154297 166.09726 8052.194824 168.112503 27702.652344 170.09198 145408.421875 175.107773 17560.761719 176.091522 138333.515625 178.025848 11090.188477 178.097366 5193.79541 180.112946 122257.9375 182.091812 5246.119629 192.077057 4256.655273 194.092575 29110.818359 196.036865 25650.636719 196.070969 4646.286621 201.123428 5789.047852 206.092392 16726.001953 210.087112 28028.859375 212.102539 172063.859375 214.046814 11860.0 224.05748 9934.97168 224.102524 1239077.125 241.128464 20868.40625 242.104645 6380.573242 247.154861 23437.431641 253.129211 60426.945312 259.516235 4128.425781 283.0448 49686.875 283.146667 5748.393066 283.175171 33201.140625 284.047821 95352.53125 291.144592 81052.640625 309.154968 94097.5625 327.08432 43504.351562 327.102783 34446.277344 327.165527 6569133.0 327.247009 38092.667969 327.316284 7294.307617 345.176178 62921.828125 389.121246 450291.90625 407.131836 457470.1875 425.142242 459762.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016347129 PEPMASS=425.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C14H25N4O9P/c1-18-8-16-5-9(18)4-10(14(22)23)17-13(21)2-3-15-6-11(19)12(20)7-27-28(24,25)26/h5,8,10-12,15,19-20H,2-4,6-7H2,1H3,(H,17,21)(H,22,23)(H2,24,25,26)/t10-,11-,12+/m0/s1 INCHIAUX=YZLAKNIXJWGDCN-SDDRHHMPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347129 SCANS=4102 64.081757 2568.371338 72.692787 2215.566162 79.344856 2446.479004 81.790466 3360.139648 92.551033 4337.914062 99.653763 2386.830811 100.970657 2438.755127 102.055298 13457.664062 109.07605 14698.066406 116.070824 399110.3125 124.087128 13770.904297 135.054688 3058.127197 153.065613 6794.165039 168.113876 3506.484131 170.092331 15685.522461 176.092667 12353.801758 176.831573 2619.174805 180.113068 10817.883789 200.032578 6492.527832 203.027618 2485.163086 212.103149 20909.537109 224.080673 5279.678223 224.102631 114894.882812 224.11998 3159.197754 253.128357 6961.069824 257.769379 2803.015381 258.353943 2898.444092 291.144318 7652.337891 300.823364 3067.773682 309.154907 9000.44043 327.16568 694420.875 345.175842 4535.24707 389.121216 61099.40625 407.132538 54767.078125 407.350708 3819.945801 425.142212 61932.347656 425.198853 2943.685547 425.361298 3700.311523 END IONS BEGIN IONS TITLE=CCMSLIB00016347130 PEPMASS=425.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C14H25N4O9P/c1-18-8-16-5-9(18)4-10(14(22)23)17-13(21)2-3-15-6-11(19)12(20)7-27-28(24,25)26/h5,8,10-12,15,19-20H,2-4,6-7H2,1H3,(H,17,21)(H,22,23)(H2,24,25,26)/t10-,11-,12+/m0/s1 INCHIAUX=YZLAKNIXJWGDCN-SDDRHHMPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347130 SCANS=4103 51.843979 2266.700684 66.355453 2288.272705 70.70118 3014.906982 71.469879 2503.066406 71.642197 2560.206299 75.370789 2656.025635 80.90844 3179.674072 81.790039 4407.506348 90.977127 44640.003906 92.550552 3672.299072 96.069267 5144.263184 98.060257 10209.224609 109.076233 45387.238281 111.324867 2852.422607 116.07074 1198359.5 116.08754 6945.391602 124.086891 55304.613281 126.10257 7529.958496 131.846344 2691.716797 144.101807 4244.154297 152.081497 4005.208984 153.06543 20029.421875 158.963989 13781.982422 159.292801 2965.367188 168.1129 11658.707031 170.091995 60460.984375 175.107407 5258.158691 176.07753 4645.880859 176.091675 38811.417969 178.026474 6023.9375 180.112915 32773.859375 194.092148 8854.482422 196.036789 7494.89209 206.091812 4042.344482 207.07132 7364.087402 210.087433 7022.191895 212.102676 60267.527344 214.048141 4660.275879 220.066391 23138.824219 220.934174 55186.078125 221.069885 35642.5 224.102524 418362.8125 226.951584 13065.798828 232.176819 3460.510986 241.128601 8984.245117 247.156006 9977.070312 253.129379 34627.125 263.109406 5966.316406 283.175995 12592.357422 288.921173 38574.410156 291.143982 21611.404297 309.154968 30888.724609 327.083862 14592.896484 327.165527 2157960.75 327.246399 12694.382812 345.174622 25148.669922 389.121216 261736.703125 407.13208 152140.71875 407.490631 3280.856689 425.096039 5187.027832 425.142212 198892.21875 425.191132 3422.312988 END IONS BEGIN IONS TITLE=CCMSLIB00016347131 PEPMASS=479.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C18H27N2O11P/c1-30-18(26)13(7-11-5-3-2-4-6-11)20-17(25)12(8-16(23)24)19-9-14(21)15(22)10-31-32(27,28)29/h2-6,12-15,19,21-22H,7-10H2,1H3,(H,20,25)(H,23,24)(H2,27,28,29)/t12?,13?,14-,15+/m0/s1 INCHIAUX=KEUCZKPPUPYYEN-PFSRBDOWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347131 SCANS=4104 53.237801 10087.967773 56.620579 2486.915283 59.50787 2780.088623 62.980179 2653.898438 62.982498 29442.990234 66.28788 2693.307617 78.840286 2778.885498 83.063118 2972.564209 86.060303 3659.551025 88.581367 2940.572266 92.049599 3332.603027 92.553062 6044.333008 94.065262 11575.208984 104.070663 10164.304688 112.075844 20095.892578 114.054909 8979.831055 120.043716 4566.29834 120.080849 46855.664062 130.086136 181326.375 130.095993 6579.320312 132.080719 9224.925781 138.054642 16091.035156 142.049728 174944.984375 156.065186 50126.148438 158.963501 3492.374512 163.074997 6789.833008 174.075851 943105.8125 174.106903 4934.256836 178.08606 6985.542969 180.085434 3575.16333 180.101501 98552.75 184.036469 5810.3125 189.060806 172308.5 192.102295 8940.535156 194.021301 43425.875 198.957047 6518.224609 200.070175 10582.228516 202.04718 4944.673828 207.071304 503032.6875 210.051743 6673.941895 212.031174 11739.496094 213.055557 3509.750244 220.066254 20400.966797 228.062653 12415.495117 235.106247 3272.999512 236.008011 6799.697754 236.031433 106777.078125 236.990692 2838.384277 247.107224 27406.917969 254.041901 146312.375 257.046906 6664.929688 261.122833 9472.194336 267.112671 8034.479492 271.078033 24837.136719 272.052856 12240.336914 272.079559 3570.494873 275.058655 75530.0 275.138824 4711.760254 285.092743 25768.867188 285.121918 5377.711426 296.629913 3274.137695 303.133484 13225.131836 321.143829 221036.8125 335.158508 6166.378906 343.046051 57054.769531 343.087433 4717.862305 343.103027 4298.294922 363.155579 32119.634766 381.164917 303316.03125 401.109406 10297.711914 419.122406 22403.865234 461.128448 17087.464844 479.071869 7750.585938 479.141571 193937.5 479.277039 9843.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016347132 PEPMASS=479.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C18H27N2O11P/c1-30-18(26)13(7-11-5-3-2-4-6-11)20-17(25)12(8-16(23)24)19-9-14(21)15(22)10-31-32(27,28)29/h2-6,12-15,19,21-22H,7-10H2,1H3,(H,20,25)(H,23,24)(H2,27,28,29)/t12?,13?,14-,15+/m0/s1 INCHIAUX=KEUCZKPPUPYYEN-PFSRBDOWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347132 SCANS=4105 53.237808 13067.411133 54.199409 3063.816895 56.018799 2413.06958 62.098572 2380.439941 68.050293 3321.580322 73.688087 2609.327637 86.060432 5450.521484 92.549278 3821.972412 94.065552 17930.814453 95.692627 2936.950195 96.044518 4073.962158 104.070892 12922.62207 104.76033 2943.329346 112.075668 21527.714844 114.055 12450.569336 114.063889 3280.469971 115.825073 3302.868896 120.044296 5357.800293 120.080887 61498.855469 120.70842 3253.184814 121.064651 4645.402344 130.086227 164797.859375 130.094406 2731.651611 132.064789 4444.668945 132.080856 11097.881836 138.054764 17189.761719 142.049789 220661.796875 144.06543 4205.1875 152.848495 3240.282959 156.065308 61367.03125 163.075226 5672.885254 166.062332 3302.654297 166.085739 7827.671875 174.075867 1444333.5 174.106598 7685.804199 178.086456 7296.187012 180.085205 5422.279785 180.101547 133159.546875 180.117813 3451.919189 181.971558 3243.840576 184.036469 8544.438477 192.086258 6853.680664 192.101929 10509.735352 192.525192 2875.094482 194.020767 23531.916016 200.070053 14416.916016 202.047546 9392.678711 210.052429 10791.875 212.031097 23750.050781 215.020935 3070.635498 218.021637 5864.473633 222.895065 2922.560059 228.062836 22503.125 236.031403 135623.125 247.106995 41310.625 254.041946 180376.546875 260.092133 10335.197266 261.12323 9723.186523 267.112549 8850.945312 272.052887 11626.355469 285.12207 7618.306641 295.13031 4352.094727 303.133209 15863.295898 307.128967 9454.646484 321.113678 4118.018555 321.143768 326511.8125 335.159546 3896.928467 341.089996 14629.549805 345.146484 5631.628906 363.154449 45377.035156 381.164886 471245.28125 399.178009 6385.489746 401.110168 24463.074219 419.121552 36143.980469 443.119781 6787.258789 461.065765 6118.525391 461.129211 30474.240234 479.141998 242703.171875 479.213379 7622.400879 END IONS BEGIN IONS TITLE=CCMSLIB00016347133 PEPMASS=501.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C18H27N2O11P/c1-30-18(26)13(7-11-5-3-2-4-6-11)20-17(25)12(8-16(23)24)19-9-14(21)15(22)10-31-32(27,28)29/h2-6,12-15,19,21-22H,7-10H2,1H3,(H,20,25)(H,23,24)(H2,27,28,29)/t12?,13?,14-,15+/m0/s1 INCHIAUX=KEUCZKPPUPYYEN-PFSRBDOWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347133 SCANS=4106 50.57753 2312.130859 53.522179 2357.206299 54.672821 2588.138184 55.68021 9558.308594 85.491203 2960.30127 90.977097 40192.390625 91.980682 3154.204346 92.551376 11041.932617 92.981659 5363.009277 100.085297 2952.111572 100.784866 3056.76123 120.966133 25530.136719 126.053017 14681.243164 130.086105 66601.5625 142.049377 12487.246094 152.056473 5340.418457 152.068008 67681.078125 158.963821 55020.292969 159.9673 4850.719727 160.967972 19857.40625 167.979614 9312.330078 170.078445 27683.794922 174.061234 6180.062988 174.075745 83195.289062 174.488007 2957.636475 180.100204 4308.788086 184.445526 2728.454346 195.908035 2813.5896 202.083511 152532.828125 220.067215 5370.512695 224.029068 14634.871094 224.050262 5991.049805 226.951035 61847.140625 227.954926 8324.688477 228.025131 2968.417725 228.955673 45669.414062 229.031921 51375.964844 230.077347 2960.504395 250.04454 30226.125 256.093872 111258.554688 258.072571 5811.418457 271.076996 40962.308594 285.092163 13955.003906 297.015686 10589.538086 300.08371 70040.710938 307.608826 3001.832031 321.142853 9123.422852 322.028046 8313.569336 343.123962 9053.87793 365.003906 4012.557373 381.166138 5599.730957 385.135925 28424.957031 393.060669 3263.761475 403.146759 836079.25 403.256378 8042.922852 421.157715 38495.933594 483.113525 18365.958984 501.12323 191028.296875 501.231812 4287.222168 END IONS BEGIN IONS TITLE=CCMSLIB00016347134 PEPMASS=411.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)COP(=O)(O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N4O9P/c18-10(11(19)6-26-27(23,24)25)5-14-2-1-12(20)17-9(13(21)22)3-8-4-15-7-16-8/h4,7,9-11,14,18-19H,1-3,5-6H2,(H,15,16)(H,17,20)(H,21,22)(H2,23,24,25)/t9?,10-,11+/m0/s1 INCHIAUX=VXFYUHZXKGVOEM-QXXIUIOUSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347134 SCANS=4107 52.52113 2886.651367 55.019009 4104.271973 63.024979 2655.699219 68.050346 3707.679199 78.286079 4374.880859 83.060692 5206.796875 92.548813 3489.378906 92.553673 7295.037109 95.06086 6463.366699 98.060448 23028.617188 102.510017 3154.000244 104.070686 6594.685059 106.065659 5071.640625 110.071533 450837.125 116.070778 1517308.625 116.08757 9023.160156 118.728233 3465.598145 124.086952 5457.609375 138.066269 11625.075195 146.07019 3850.251709 147.248993 3365.057129 152.08168 141078.21875 156.07666 268045.6875 158.081146 42238.847656 164.067856 7616.629883 164.081726 146791.671875 168.076874 14997.388672 176.06073 6107.063965 176.091537 965413.0625 180.076462 74286.40625 182.091995 6936.86084 188.156952 3684.632324 192.076416 46359.945312 194.102509 5080.971191 196.036743 32912.132812 198.071625 2633.318115 198.087006 173468.0625 210.087036 638411.0625 214.047211 56246.539062 227.116028 5513.448242 231.123123 10735.841797 238.047424 5602.723633 239.113663 10710.183594 256.058472 17947.683594 267.145569 11031.691406 274.068207 130473.890625 277.129242 4062.970215 295.13974 30616.744141 313.053131 6930.022949 313.075043 12756.178711 313.150024 1836098.375 313.210419 6415.206543 313.225891 13688.960938 321.913757 4475.921875 329.10144 17760.472656 331.160492 15743.734375 375.10553 77052.9375 393.116272 252076.5 411.126953 336725.0625 425.572235 4070.106689 END IONS BEGIN IONS TITLE=CCMSLIB00016347135 PEPMASS=411.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)COP(=O)(O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N4O9P/c18-10(11(19)6-26-27(23,24)25)5-14-2-1-12(20)17-9(13(21)22)3-8-4-15-7-16-8/h4,7,9-11,14,18-19H,1-3,5-6H2,(H,15,16)(H,17,20)(H,21,22)(H2,23,24,25)/t9?,10-,11+/m0/s1 INCHIAUX=VXFYUHZXKGVOEM-QXXIUIOUSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347135 SCANS=4108 51.45665 6814.057617 51.868832 6432.138672 55.01915 14855.919922 55.509361 6908.346191 71.453758 7913.003906 78.286102 13504.40332 80.050308 10950.231445 80.146477 8251.865234 81.045326 9663.02832 82.053452 14065.765625 83.060982 16567.873047 84.495659 8210.731445 85.056343 8133.27832 86.060753 11117.59668 95.06089 37653.75 98.060341 96304.304688 99.003761 9344.6875 104.070511 17736.667969 110.071472 2188207.75 112.086456 9279.833984 116.05352 38755.570312 116.070717 5882469.0 116.087852 39871.390625 122.071083 9575.803711 124.08683 37530.078125 138.065979 50885.972656 146.070877 14193.614258 152.081619 705921.625 154.437241 11023.77832 156.066116 17287.925781 156.076538 1229855.75 158.080948 167528.53125 164.081604 621848.125 168.076843 104744.273438 176.060028 28141.085938 176.091461 3788035.0 178.026321 20373.939453 180.076477 359515.1875 182.092026 21610.082031 192.076462 170871.25 192.0923 15752.224609 193.108383 11839.139648 194.102066 23507.345703 196.036575 161331.78125 198.07254 10910.101562 198.087021 897477.6875 202.047073 11287.604492 210.08696 2849862.5 214.047134 234107.890625 227.113937 10525.040039 231.123917 39453.226562 238.047211 28389.457031 239.114914 46622.476562 256.057281 77646.296875 267.144897 41071.03125 274.043365 10538.609375 274.067932 616607.875 277.128418 11039.580078 295.139526 126427.84375 313.05304 19252.230469 313.075043 52310.691406 313.090088 53323.402344 313.149902 7217993.0 313.210419 31489.431641 313.22583 50192.613281 329.100464 123674.132812 331.160583 90513.15625 357.093842 39081.378906 375.10553 659307.4375 393.11615 1154832.125 393.16983 17462.152344 411.126801 1824093.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347136 PEPMASS=433.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@H](O)COP(=O)(O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N4O9P/c18-10(11(19)6-26-27(23,24)25)5-14-2-1-12(20)17-9(13(21)22)3-8-4-15-7-16-8/h4,7,9-11,14,18-19H,1-3,5-6H2,(H,15,16)(H,17,20)(H,21,22)(H2,23,24,25)/t9?,10-,11+/m0/s1 INCHIAUX=VXFYUHZXKGVOEM-QXXIUIOUSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347136 SCANS=4109 63.122002 2625.837891 83.781288 4409.290039 92.549232 12356.792969 92.55545 5849.249512 95.010597 3701.568604 110.071503 31657.183594 116.070709 164277.375 116.077637 2792.110107 120.96608 8463.722656 124.036537 3968.613525 126.052498 39715.554688 132.053085 45818.976562 146.014999 3317.389648 153.445938 3558.79248 156.075897 4019.12915 158.081116 3857.615234 160.047821 71633.40625 164.08139 7839.445801 176.091461 57152.527344 178.058289 67241.984375 180.062958 6186.894043 190.058945 3670.799316 198.035385 19388.410156 198.043625 13752.915039 198.073364 3088422.25 198.111328 21734.923828 210.086639 26966.433594 212.339783 3318.801514 216.08371 22069.789062 220.068848 10394.789062 224.029404 11517.020508 232.068863 217032.46875 260.028748 15225.009766 261.09549 7200.40625 271.076691 6933.512695 273.131714 14033.569336 278.039948 25827.214844 289.126312 32850.484375 291.141388 5265.01709 296.049957 65857.453125 307.138062 6204.763672 313.149475 26251.587891 317.120972 12446.171875 335.131714 2360025.5 335.216217 15369.464844 353.144196 15370.248047 397.088409 12057.155273 415.09726 24289.472656 433.108459 386919.21875 434.551575 3672.543457 END IONS BEGIN IONS TITLE=CCMSLIB00016347137 PEPMASS=360.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22N3O9P/c11-10(18)12-3-1-2-6(9(16)17)13-4-7(14)8(15)5-22-23(19,20)21/h6-8,13-15H,1-5H2,(H,16,17)(H3,11,12,18)(H2,19,20,21)/t6-,7-,8+/m0/s1 INCHIAUX=IHZRBMAPPSJLQT-BIIVOSGPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347137 SCANS=4110 56.458832 2630.080566 59.25985 2585.905518 61.276939 9820.416016 61.761761 2772.030762 64.700439 2719.654053 65.745041 2636.738037 68.050148 8918.168945 70.065826 112356.460938 71.04982 3270.138428 72.714622 2670.732178 85.052582 6907.700195 86.060654 26212.816406 87.044319 5195.535156 92.547859 8078.225586 92.554268 16415.152344 98.060303 6794.350586 98.984589 3824.893066 99.090973 3309.557129 100.076042 8886.582031 104.070877 170247.046875 104.07795 7401.126953 112.075218 5808.59668 113.071114 118044.101562 114.055023 58017.207031 116.070778 33588.777344 120.080368 9252.37207 122.081306 3728.886963 125.070953 26688.978516 127.086327 9642.172852 128.070496 18444.267578 130.049484 10964.938477 138.091309 7304.431152 139.085678 5063.330078 153.102325 5579.164062 155.081268 6117.982422 155.117172 3867.162842 156.101654 19661.572266 159.076233 27381.992188 163.086121 15114.302734 165.10202 26322.849609 166.085968 5889.785156 171.076172 88563.484375 173.128357 13268.835938 181.096619 29760.179688 183.112732 16669.166016 184.036621 9478.048828 184.096497 26489.373047 191.080521 6395.498047 199.069244 12944.34375 199.107437 2071107.5 199.136993 12994.884766 199.14563 15008.352539 201.086502 3038.093018 201.09314 3226.037109 201.104218 7038.070801 201.123184 164293.875 201.138367 2261.729736 202.047318 108121.859375 202.087601 6058.247559 202.10704 288633.3125 202.126633 8335.03418 209.091782 22582.560547 216.134567 28835.064453 217.11763 21715.257812 219.133667 60644.273438 227.078613 4602.856445 227.102051 163591.625 227.124847 6405.446777 236.067352 5523.614746 245.044983 10435.113281 245.059967 26996.011719 245.071274 13181.413086 245.112717 4136838.5 245.154251 28686.837891 245.164902 31354.119141 245.194077 4646.171387 254.077698 11965.300781 262.139252 500322.6875 263.122772 6639.976562 279.072693 16808.761719 281.090515 9044.421875 282.073212 12315.164062 297.084381 53080.90625 299.099396 46213.386719 300.083984 24449.058594 307.068542 16616.957031 317.110107 76430.476562 325.078491 130621.945312 342.10434 26349.513672 343.089325 1314958.875 343.174957 9838.977539 360.115753 420100.84375 360.365326 4422.168945 END IONS BEGIN IONS TITLE=CCMSLIB00016347138 PEPMASS=347.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O9P/c11-7(10(16)17)2-1-6(13)3-12-4-8(14)9(15)5-21-22(18,19)20/h6-9,12-15H,1-5,11H2,(H,16,17)(H2,18,19,20)/t6?,7-,8-,9+/m0/s1 INCHIAUX=XHLBBWWEUZTJLO-IZVRKBBXSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347138 SCANS=4111 55.741489 1813.331299 56.050369 2586.780762 62.544361 1938.768188 82.065727 12220.485352 84.081207 15347.823242 86.024803 2632.868408 90.968857 2296.393555 91.146843 2380.354248 92.550453 5362.853027 92.555527 2428.894043 100.076027 53371.777344 101.059158 1967.497681 104.064377 3323.321777 104.070877 58702.5 105.070137 94780.890625 106.073486 42337.269531 128.070541 37865.039062 142.085892 3834.776611 144.386963 2266.55249 146.081024 26490.376953 152.107132 3647.606934 157.096512 4059.735596 158.080475 3311.871582 160.06012 14108.991211 186.112473 6572.07373 202.047256 8050.861328 203.138809 25460.558594 204.12326 3085.45166 213.123001 4471.645996 214.107269 5943.162598 215.075836 2413.154053 225.14592 2765.480469 231.133759 49311.304688 232.117126 25478.486328 249.144012 254750.46875 266.078888 3554.707031 294.07428 3766.648926 311.099243 6165.216309 312.084412 4407.698242 317.781677 2365.274414 329.109558 28329.833984 329.208649 151869.4375 329.239746 3208.331543 347.121002 116834.546875 347.218903 160598.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016347139 PEPMASS=369.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O9P/c11-7(10(16)17)2-1-6(13)3-12-4-8(14)9(15)5-21-22(18,19)20/h6-9,12-15H,1-5,11H2,(H,16,17)(H2,18,19,20)/t6?,7-,8-,9+/m0/s1 INCHIAUX=XHLBBWWEUZTJLO-IZVRKBBXSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347139 SCANS=4112 53.766609 1722.409424 63.665321 1880.531738 66.02607 1990.038696 71.294403 1902.071289 81.777832 2572.620361 82.065659 2417.717285 100.076279 3238.330078 109.890953 2090.058594 120.966454 2835.132324 130.086121 3689.993652 157.132874 4654.602539 228.062805 3495.529541 233.087021 4740.588867 238.467773 2419.999756 249.14505 3963.936279 253.115341 33432.691406 254.099304 3713.604736 271.125946 99063.859375 299.593628 2143.912842 306.182098 2139.704834 351.09256 10300.345703 351.243896 3895.929932 369.101959 41530.914062 369.255524 14317.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016347140 PEPMASS=347.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O9P/c11-3-6(13)1-2-7(10(16)17)12-4-8(14)9(15)5-21-22(18,19)20/h6-9,12-15H,1-5,11H2,(H,16,17)(H2,18,19,20)/t6?,7-,8-,9+/m0/s1 INCHIAUX=YEYNJAWSHRFVMR-IZVRKBBXSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347140 SCANS=4113 55.741489 1813.331299 56.050369 2586.780762 62.544361 1938.768188 82.065727 12220.485352 84.081207 15347.823242 86.024803 2632.868408 90.968857 2296.393555 91.146843 2380.354248 92.550453 5362.853027 92.555527 2428.894043 100.076027 53371.777344 101.059158 1967.497681 104.064377 3323.321777 104.070877 58702.5 105.070137 94780.890625 106.073486 42337.269531 128.070541 37865.039062 142.085892 3834.776611 144.386963 2266.55249 146.081024 26490.376953 152.107132 3647.606934 157.096512 4059.735596 158.080475 3311.871582 160.06012 14108.991211 186.112473 6572.07373 202.047256 8050.861328 203.138809 25460.558594 204.12326 3085.45166 213.123001 4471.645996 214.107269 5943.162598 215.075836 2413.154053 225.14592 2765.480469 231.133759 49311.304688 232.117126 25478.486328 249.144012 254750.46875 266.078888 3554.707031 294.07428 3766.648926 311.099243 6165.216309 312.084412 4407.698242 317.781677 2365.274414 329.109558 28329.833984 329.208649 151869.4375 329.239746 3208.331543 347.121002 116834.546875 347.218903 160598.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016347141 PEPMASS=369.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O9P/c11-3-6(13)1-2-7(10(16)17)12-4-8(14)9(15)5-21-22(18,19)20/h6-9,12-15H,1-5,11H2,(H,16,17)(H2,18,19,20)/t6?,7-,8-,9+/m0/s1 INCHIAUX=YEYNJAWSHRFVMR-IZVRKBBXSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347141 SCANS=4114 53.766609 1722.409424 63.665321 1880.531738 66.02607 1990.038696 71.294403 1902.071289 81.777832 2572.620361 82.065659 2417.717285 100.076279 3238.330078 109.890953 2090.058594 120.966454 2835.132324 130.086121 3689.993652 157.132874 4654.602539 228.062805 3495.529541 233.087021 4740.588867 238.467773 2419.999756 249.14505 3963.936279 253.115341 33432.691406 254.099304 3713.604736 271.125946 99063.859375 299.593628 2143.912842 306.182098 2139.704834 351.09256 10300.345703 351.243896 3895.929932 369.101959 41530.914062 369.255524 14317.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016347142 PEPMASS=329.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C11H25N2O7P/c1-9(14)13-6-4-2-3-5-12-7-10(15)11(16)8-20-21(17,18)19/h10-12,15-16H,2-8H2,1H3,(H,13,14)(H2,17,18,19)/t10-,11+/m0/s1 INCHIAUX=KNGWONLIOYUOCL-WDEREUQCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347142 SCANS=4115 50.830341 1734.320557 55.131981 1844.730835 57.287479 2113.418213 57.792091 2169.356934 60.045101 2029.751099 63.273499 1848.731323 63.640171 1990.99939 64.731613 1829.36792 72.045082 8876.609375 84.081268 6110.992676 86.096947 30037.429688 86.589813 2257.10791 92.551613 8269.114258 98.096786 17825.070312 104.070824 10594.510742 109.818573 2200.489746 116.070808 3216.911133 124.139542 2521.644531 128.106934 75040.273438 130.187836 2041.335571 136.111862 37672.742188 145.134109 2876.849854 153.138504 15747.486328 157.133575 29406.71875 172.132935 83068.382812 187.994507 2938.032227 189.160431 2773.71167 195.148407 13271.05957 213.158386 12517.833984 219.463165 2566.059326 231.122757 5636.34668 231.169937 1076625.625 235.478806 2199.509521 249.180756 13357.84375 293.125336 5420.31543 311.135864 26262.492188 329.146362 244432.65625 329.17688 9719.158203 329.786072 3022.084961 341.991089 2580.968994 END IONS BEGIN IONS TITLE=CCMSLIB00016347143 PEPMASS=332.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H18NO10P/c1-5(11)19-3-6(9(14)15)10-2-7(12)8(13)4-20-21(16,17)18/h6-8,10,12-13H,2-4H2,1H3,(H,14,15)(H2,16,17,18)/t6-,7-,8+/m0/s1 INCHIAUX=SCDLVAPYDOVRAU-BIIVOSGPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch3_P3_D5.mzML:scan:2847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347143 SCANS=4116 72.188744 1688.043457 92.549751 3140.882812 94.065559 3987.101318 95.017937 2137.975342 100.039711 2942.00708 102.055107 2546.537842 104.070778 4848.343262 110.060341 3379.131104 112.076477 2863.04248 118.050194 3803.396973 128.070587 16639.617188 130.08638 6478.736816 131.034195 16315.614258 138.056 2142.602539 144.064972 1959.305542 146.081131 9635.448242 156.065323 15936.293945 174.075882 160346.796875 184.251648 2129.686523 188.091675 37439.050781 192.086166 22437.488281 234.096878 131934.1875 234.116165 2417.523438 286.068542 3210.276611 290.060577 2109.515381 301.471954 2283.862793 305.25412 2024.239014 307.849304 2282.226807 314.062683 8868.398438 332.073883 33710.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016347144 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-10(12(14)15)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,14,15) INCHIAUX=OSLCJWFVKUBBKU-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347144 SCANS=4117 50.025101 43092.394531 50.736691 45445.0625 52.03257 127967.6875 58.065979 5896571.0 58.068878 97268.398438 77.039726 75915.4375 80.767021 69745.96875 90.05555 348165.25 91.05471 10074163.0 92.550743 192877.875 92.55587 60025.441406 109.408127 58986.152344 112.825638 54344.421875 119.077713 94839.382812 119.085678 1431236.0 119.361137 63977.414062 133.550537 54820.960938 162.075256 97469.226562 162.099045 373200.40625 162.127548 71071776.0 162.149429 377021.5 162.155884 484020.21875 208.091949 374111.125 208.10054 278134.25 208.132965 63198060.0 208.165619 395006.6875 208.17392 463539.03125 208.197159 95394.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347145 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-10(12(14)15)13-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,8-9H2,1H3,(H,14,15) INCHIAUX=OSLCJWFVKUBBKU-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347145 SCANS=4118 52.03257 209806.96875 57.058472 52897.054688 58.06596 13039634.0 58.071732 61157.519531 65.039619 62643.464844 76.057877 34259.089844 76.26783 31087.457031 77.039467 83003.015625 83.094658 31390.677734 86.06057 65436.023438 90.055473 547816.1875 91.043083 194613.375 91.045578 183241.625 91.049889 425645.71875 91.054688 21632498.0 91.076637 35479.246094 92.548241 83172.164062 92.554283 93986.632812 114.110039 46276.347656 117.069962 73328.421875 119.085617 3400820.75 119.098473 60313.335938 120.081642 91944.78125 162.082901 199082.234375 162.091049 309440.125 162.099243 837021.75 162.105072 701567.8125 162.127518 130832592.0 162.149445 685785.3125 162.155914 863051.125 162.163986 284952.84375 162.180817 140845.890625 163.135712 73979.8125 206.680786 56185.292969 208.068268 128963.09375 208.080032 253544.953125 208.091537 689009.5 208.101028 394742.15625 208.132919 103106928.0 208.165176 686429.1875 208.173752 713809.0625 208.186203 235532.46875 208.2099 107536.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016347146 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-15(17)19-11-5-9-13(14(20)21)18-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2,(H,20,21)(H4,16,17,19) INCHIAUX=ZROBWLIFNIWSAH-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347146 SCANS=4119 58.647449 321645.71875 60.053429 504738.59375 60.056469 12319488.0 69.689751 369291.75 70.061951 704382.0625 70.065857 14872332.0 72.081497 6524302.5 82.803757 313593.25 84.081337 5900410.5 91.054688 7912424.5 91.060043 717186.375 92.551453 1580974.75 97.07653 4063707.75 98.060493 1838723.25 98.38916 414904.375 109.039253 416376.9375 112.087196 21147660.0 113.071129 2995867.75 114.102821 34373736.0 114.109497 597522.1875 116.070763 7893061.0 119.085411 1222373.625 130.097488 27457706.0 130.105301 367524.375 136.111862 4081848.25 140.08136 1374931.125 141.065994 480260.40625 145.208221 357413.1875 158.09227 39946828.0 188.143219 67268416.0 190.158798 87702472.0 206.153473 724723.75 207.766296 411170.84375 207.856384 466436.09375 215.154007 1088345.625 216.137787 1311448.125 230.164413 565098.5 232.181259 1278807.625 233.164566 5529714.5 234.148544 155030032.0 247.191223 6413213.5 249.206909 3288550.75 275.186188 8884347.0 276.170654 4854064.0 293.129333 1392516.875 293.196716 206346480.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347147 PEPMASS=293.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-15(17)19-11-5-9-13(14(20)21)18-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2,(H,20,21)(H4,16,17,19) INCHIAUX=ZROBWLIFNIWSAH-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347147 SCANS=4120 55.484711 1800.784302 58.0634 3367.72583 58.06599 38934.578125 59.288269 1631.069702 77.318153 2384.292969 84.081169 13050.416016 85.0849 3664.087402 89.038803 2329.982666 89.492729 2192.041504 91.054764 211544.921875 91.928123 2426.160889 92.058159 7974.5 92.551468 7168.276855 100.609543 1963.720215 104.053238 3628.07373 112.481323 2454.785889 117.069832 3060.894775 119.08567 36026.417969 124.201027 2012.379272 134.13829 2315.06665 148.111908 32477.785156 154.499237 2536.008545 161.118576 2399.120605 162.116577 2673.305908 162.127502 200229.71875 188.144073 4517.983398 189.146805 8960.189453 208.115128 9511.538086 209.118668 27031.671875 216.289886 2845.538818 221.118561 3824.716064 237.113861 9018.240234 249.130035 7808.438965 264.17926 2928.957764 265.180634 29225.931641 266.189972 135878.671875 293.174683 78741.179688 293.201965 664521.6875 293.264984 5127.666992 303.505798 2281.466797 END IONS BEGIN IONS TITLE=CCMSLIB00016347148 PEPMASS=315.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-15(17)19-11-5-9-13(14(20)21)18-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2,(H,20,21)(H4,16,17,19) INCHIAUX=ZROBWLIFNIWSAH-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347148 SCANS=4121 65.011864 34538.582031 69.890244 26695.904297 82.037933 31842.9375 86.01516 45390.097656 92.047638 41810.503906 92.549637 108785.90625 99.446899 35972.335938 102.351753 27762.191406 118.849609 29373.851562 121.026398 48548.613281 129.95459 31809.619141 129.994568 32781.714844 133.536606 32291.929688 135.05278 48783.792969 138.052338 427202.53125 152.079498 119791.5 162.063614 6414420.0 163.047501 113273.898438 178.836639 32623.953125 180.074127 5409882.0 181.246902 34116.820312 188.143265 88170.429688 210.124908 100170.0625 227.959229 32560.115234 228.135742 634516.625 237.13649 87707.875 238.119904 141594.515625 255.146393 7890044.0 256.130402 6701974.5 256.264099 33298.335938 269.172913 93950.476562 271.188995 70145.984375 273.15683 95549.445312 279.156921 40405.816406 280.142548 77714.046875 297.099945 55468.796875 297.168121 10261157.0 297.236664 45906.625 298.15213 603927.125 315.178711 9645722.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347149 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCc1ccccc1)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-13(14(20)21)9-5-11-19-15(17)18-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,20,21)(H3,17,18,19) INCHIAUX=OCAVTZQIYGNCBO-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347149 SCANS=4122 58.647449 321645.71875 60.053429 504738.59375 60.056469 12319488.0 69.689751 369291.75 70.061951 704382.0625 70.065857 14872332.0 72.081497 6524302.5 82.803757 313593.25 84.081337 5900410.5 91.054688 7912424.5 91.060043 717186.375 92.551453 1580974.75 97.07653 4063707.75 98.060493 1838723.25 98.38916 414904.375 109.039253 416376.9375 112.087196 21147660.0 113.071129 2995867.75 114.102821 34373736.0 114.109497 597522.1875 116.070763 7893061.0 119.085411 1222373.625 130.097488 27457706.0 130.105301 367524.375 136.111862 4081848.25 140.08136 1374931.125 141.065994 480260.40625 145.208221 357413.1875 158.09227 39946828.0 188.143219 67268416.0 190.158798 87702472.0 206.153473 724723.75 207.766296 411170.84375 207.856384 466436.09375 215.154007 1088345.625 216.137787 1311448.125 230.164413 565098.5 232.181259 1278807.625 233.164566 5529714.5 234.148544 155030032.0 247.191223 6413213.5 249.206909 3288550.75 275.186188 8884347.0 276.170654 4854064.0 293.129333 1392516.875 293.196716 206346480.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347150 PEPMASS=293.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCc1ccccc1)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-13(14(20)21)9-5-11-19-15(17)18-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,20,21)(H3,17,18,19) INCHIAUX=OCAVTZQIYGNCBO-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347150 SCANS=4123 55.484711 1800.784302 58.0634 3367.72583 58.06599 38934.578125 59.288269 1631.069702 77.318153 2384.292969 84.081169 13050.416016 85.0849 3664.087402 89.038803 2329.982666 89.492729 2192.041504 91.054764 211544.921875 91.928123 2426.160889 92.058159 7974.5 92.551468 7168.276855 100.609543 1963.720215 104.053238 3628.07373 112.481323 2454.785889 117.069832 3060.894775 119.08567 36026.417969 124.201027 2012.379272 134.13829 2315.06665 148.111908 32477.785156 154.499237 2536.008545 161.118576 2399.120605 162.116577 2673.305908 162.127502 200229.71875 188.144073 4517.983398 189.146805 8960.189453 208.115128 9511.538086 209.118668 27031.671875 216.289886 2845.538818 221.118561 3824.716064 237.113861 9018.240234 249.130035 7808.438965 264.17926 2928.957764 265.180634 29225.931641 266.189972 135878.671875 293.174683 78741.179688 293.201965 664521.6875 293.264984 5127.666992 303.505798 2281.466797 END IONS BEGIN IONS TITLE=CCMSLIB00016347151 PEPMASS=315.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCc1ccccc1)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-13(14(20)21)9-5-11-19-15(17)18-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,20,21)(H3,17,18,19) INCHIAUX=OCAVTZQIYGNCBO-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347151 SCANS=4124 65.011864 34538.582031 69.890244 26695.904297 82.037933 31842.9375 86.01516 45390.097656 92.047638 41810.503906 92.549637 108785.90625 99.446899 35972.335938 102.351753 27762.191406 118.849609 29373.851562 121.026398 48548.613281 129.95459 31809.619141 129.994568 32781.714844 133.536606 32291.929688 135.05278 48783.792969 138.052338 427202.53125 152.079498 119791.5 162.063614 6414420.0 163.047501 113273.898438 178.836639 32623.953125 180.074127 5409882.0 181.246902 34116.820312 188.143265 88170.429688 210.124908 100170.0625 227.959229 32560.115234 228.135742 634516.625 237.13649 87707.875 238.119904 141594.515625 255.146393 7890044.0 256.130402 6701974.5 256.264099 33298.335938 269.172913 93950.476562 271.188995 70145.984375 273.15683 95549.445312 279.156921 40405.816406 280.142548 77714.046875 297.099945 55468.796875 297.168121 10261157.0 297.236664 45906.625 298.15213 603927.125 315.178711 9645722.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347152 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-12(16)9-11(13(17)18)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H2,14,16)(H,17,18) INCHIAUX=ZIGOJHSVGSXGTE-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347152 SCANS=4125 60.045189 21273790.0 60.048279 893499.6875 61.02388 508032.84375 62.783539 565014.125 62.85413 489843.78125 64.047256 509659.9375 65.810738 414920.03125 70.881104 616742.0 84.04493 4387137.0 88.039803 256729344.0 88.050842 1825307.875 91.054512 9193541.0 92.551086 1895961.625 93.021606 528196.875 101.071259 14700241.0 102.054863 708957.5625 117.070122 642181.3125 119.085693 5186856.5 136.11171 643879.4375 146.096161 7886921.5 162.127258 1049028.375 165.000153 551249.75 174.365051 594516.5625 188.106979 4159378.75 192.101578 142686656.0 205.133209 74616128.0 206.117477 628844.4375 234.09082 738056.875 234.112061 7310053.5 238.98204 548996.1875 251.084015 1720490.625 251.138504 248467152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347153 PEPMASS=273.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-12(16)9-11(13(17)18)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H2,14,16)(H,17,18) INCHIAUX=ZIGOJHSVGSXGTE-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347153 SCANS=4126 53.5201 17534.861328 57.252331 10261.095703 59.92057 12713.458008 68.279037 32905.636719 69.123787 12609.43457 73.913406 12512.831055 74.319527 12469.719727 77.335747 12025.045898 85.78476 12267.916016 90.313263 12341.577148 92.551224 45203.175781 109.037407 18942.265625 109.092987 12720.710938 110.021423 176545.46875 111.0532 47123.308594 120.98967 282756.0 126.338943 14427.546875 138.015991 4421253.5 138.037415 29970.976562 138.492355 14503.015625 156.025909 18734.996094 158.093826 79148.851562 170.093719 3121043.75 170.124023 20845.201172 170.189362 15954.847656 184.109467 1548901.875 184.126801 23948.375 188.087021 27813.496094 188.10434 760669.8125 188.121826 22864.039062 214.040787 54759.640625 214.083466 8842510.0 214.117401 59558.148438 214.125931 74418.898438 227.114258 17249.515625 228.097931 33178.273438 229.130737 408494.0625 238.083099 143556.3125 255.109467 39591.007812 256.094055 54497.382812 270.957703 16479.378906 273.120422 15367811.0 273.181885 107974.734375 275.311798 16402.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016347154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c16-13(17)9-8-12(14(18)19)15-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,16,17)(H,18,19) INCHIAUX=WEAXTXQKKAUVGH-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347154 SCANS=4127 53.676029 17062.191406 55.03257 34770.273438 62.031158 20884.652344 62.281811 63240.816406 66.533577 58017.289062 66.538193 40556.261719 68.050453 31992.748047 69.034401 28446.402344 70.06591 239191.09375 71.069252 44217.578125 83.38192 22864.677734 84.041023 35575.53125 84.044968 1477252.875 84.050148 51182.464844 85.028976 813616.75 85.048317 296521.6875 85.053009 36752.929688 86.032303 92155.96875 86.060677 63014.121094 87.04467 72659.296875 91.043541 45778.90625 91.045631 72767.835938 91.050079 184421.859375 91.054741 7678573.5 92.05304 38277.546875 92.058037 2398666.5 95.01313 32395.351562 96.08036 24183.917969 98.060493 10165636.0 99.057701 187228.078125 99.063728 2682787.25 102.055252 632650.25 103.039413 41943.640625 103.058723 178168.828125 112.039886 42100.035156 113.023827 31813.328125 113.042603 31218.285156 114.055206 433452.6875 115.058144 109172.328125 115.086838 64484.472656 116.070847 3764191.25 116.088623 26118.523438 117.07 977797.5 118.073402 433577.84375 119.085716 1187853.75 120.089111 498557.1875 124.075821 87840.890625 130.02417 32578.511719 130.029999 71916.296875 130.049911 11334964.0 131.033707 361576.4375 131.053421 5351549.0 131.088806 21906.041016 136.112061 1360526.0 137.115417 609395.6875 142.04982 908933.9375 142.086411 92362.390625 143.053452 327314.0625 143.089249 37370.921875 144.065704 117399.453125 145.069168 42401.101562 148.060089 47647.886719 170.080948 1644063.25 171.084579 1018058.125 174.12764 335830.0625 175.130905 287606.4375 202.122421 913103.125 203.125916 2525943.75 207.120209 149044.140625 219.149155 405625.125 220.088593 111434.125 220.098816 91619.703125 220.109802 70971.515625 220.116302 211992.828125 220.133148 15699413.0 220.152771 4192286.75 221.136017 171302.65625 247.246597 33006.679688 248.107773 115881.984375 248.127869 6701688.0 249.077545 234860.515625 249.089218 139177.703125 249.13118 31568608.0 249.174149 158070.59375 249.185303 180625.078125 266.029907 29412.533203 266.062531 88808.695312 266.080109 253310.96875 266.092285 233845.046875 266.13858 23890494.0 266.159363 10151551.0 266.216553 150295.140625 266.233185 55819.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016347155 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H2,15,17)(H,18,19) INCHIAUX=SOXYMVKWCWIZRK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347155 SCANS=4128 52.336342 2201.043945 56.420559 2181.575928 62.031021 4819.075684 66.287697 3465.386719 70.065826 7122.973145 79.303032 2433.054199 84.044968 55599.445312 85.028847 16932.320312 91.049896 5709.81543 91.05471 265843.84375 92.058151 2872.640625 92.54776 6372.334961 92.55407 12940.490234 98.06044 437752.84375 102.055344 34698.839844 112.039513 4250.225586 114.055206 23783.183594 115.086952 4451.146973 115.827141 3071.181885 116.070427 2901.008057 117.069923 31638.019531 119.085571 53682.394531 119.197693 3124.127686 130.029785 4777.529785 130.049866 903891.75 130.060318 2853.453613 135.649231 2893.088379 136.111969 53450.648438 142.049652 39066.773438 142.085968 4780.538574 144.065659 3548.013184 144.37999 3116.237305 170.080917 120180.429688 170.095459 5192.696777 174.127411 25456.337891 194.676254 2938.863037 202.103256 6551.683594 202.122421 174154.0625 206.11673 5325.774414 214.773331 3324.744629 219.148926 325254.8125 219.192535 18737.292969 220.132721 9986.262695 233.587509 3356.72876 248.074142 16362.824219 248.086868 8333.012695 248.127747 2108917.75 248.181061 15864.84668 248.195801 4733.834473 265.095795 7442.955566 265.154297 1273992.625 265.199341 29772.412109 265.212921 5269.661621 265.224762 3531.043945 END IONS BEGIN IONS TITLE=CCMSLIB00016347156 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H2,15,17)(H,18,19) INCHIAUX=SOXYMVKWCWIZRK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347156 SCANS=4129 62.03109 912116.125 69.848259 583699.25 70.065887 1745154.625 71.032333 577531.75 77.566772 642514.125 84.044922 14991170.0 85.029022 4495387.5 91.049858 1562989.125 91.054703 68898248.0 92.552193 4480426.5 98.060432 108481792.0 102.055313 7737331.5 112.039436 1046139.125 114.055359 4864263.5 115.086647 714553.875 116.070557 681186.1875 117.070152 9700628.0 119.085732 12361939.0 119.094177 704061.0 124.075722 935704.375 130.029846 1423195.125 130.049866 222108016.0 136.111786 15234126.0 142.049728 11431409.0 142.085968 1039842.1875 144.065079 1065419.875 170.080887 26889522.0 174.127579 5872111.0 202.12233 42063844.0 219.148926 83386592.0 220.134064 3223079.25 240.573853 587685.25 248.074295 3655387.75 248.085236 2210934.25 248.127731 506890496.0 248.170197 3181399.75 248.181046 3662489.75 248.211182 1029266.4375 265.095886 1563814.25 265.154266 279414880.0 265.198944 1172804.75 265.213379 2099072.75 267.680176 676687.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347157 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H2,15,17)(H,18,19) INCHIAUX=SOXYMVKWCWIZRK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347157 SCANS=4130 56.214199 2243.434326 60.0452 8699.9375 61.775299 2197.62085 66.287247 3576.90625 70.034088 2293.69751 72.045303 3572.977051 73.065407 2652.768799 74.06073 107728.71875 74.785728 2328.654053 84.044952 18079.050781 86.060387 4505.348145 86.096909 6109.80127 87.100166 9428.698242 91.054619 56204.984375 92.057899 2907.620605 92.549591 8469.589844 98.060371 6908.594238 101.064934 3741.544922 101.071381 53997.300781 102.041191 13140.40332 102.0439 5343.595215 102.055313 1711981.5 102.069199 11724.021484 102.077408 3479.088623 108.236519 2500.875732 116.070618 9529.571289 117.070023 9400.266602 119.085587 14104.866211 128.106674 10584.738281 129.110626 14120.52832 130.049942 13881.205078 130.065353 4910.905273 130.086166 2909.925293 130.112457 6526.961914 136.112015 4378.883301 139.480362 2439.88916 146.096222 28777.765625 162.127792 4153.557129 170.080551 3861.775146 188.107193 14756.318359 204.174164 3632.720703 205.133301 265889.4375 205.176102 19213.287109 206.076477 9069.450195 206.117325 1341251.625 206.156998 8149.268555 206.180832 34356.421875 219.149078 3854.367676 220.11441 3290.771484 220.132996 9888.647461 221.154037 9841.280273 230.169098 2868.952393 248.12767 83149.023438 248.181549 4850.089355 265.09552 7189.10498 265.154236 1302529.625 265.217224 464234.75 265.24118 4237.532715 END IONS BEGIN IONS TITLE=CCMSLIB00016347158 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H2,15,17)(H,18,19) INCHIAUX=SOXYMVKWCWIZRK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347158 SCANS=4131 50.196259 1954.558105 54.97821 1899.387207 63.935322 1615.887085 84.000122 1898.071777 84.044853 7873.925293 85.02874 1761.32312 91.049217 3009.482666 91.054733 48975.804688 91.060219 3531.464844 92.545822 1995.074951 92.552063 2943.096924 98.060471 63749.527344 98.982323 1946.988159 101.941353 1924.167969 102.055473 14310.011719 102.061188 2145.782715 111.279968 2357.241211 113.564636 2042.27832 116.690659 2391.821533 117.070129 4706.238281 119.085648 8255.860352 120.727097 1836.004395 130.049881 133360.8125 136.111816 17012.138672 142.049698 7394.639648 170.080978 15702.849609 174.127686 4653.732422 181.505249 2031.949219 202.122513 28899.855469 206.117355 6473.02002 219.149033 55727.324219 219.193008 4000.189453 228.673065 2158.084961 237.149109 5597.333984 248.127792 353050.90625 265.154602 218035.828125 265.199158 6480.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016347159 PEPMASS=287.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c15-13(17)9-8-12(14(18)19)16-10-4-7-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H2,15,17)(H,18,19) INCHIAUX=SOXYMVKWCWIZRK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347159 SCANS=4132 57.618999 12961.116211 60.056381 13081.717773 70.065666 42037.667969 72.08139 18143.664062 92.549248 92783.539062 92.555527 28916.693359 112.086929 54706.734375 114.102722 67503.046875 124.037086 346343.65625 126.214996 16050.644531 130.097565 58342.480469 152.031647 224987.15625 154.780441 14417.944336 158.092514 111807.140625 182.190338 109014.15625 184.205963 208462.453125 225.135757 185979.40625 228.195541 361961.28125 241.130005 31819.701172 242.114777 46906.410156 243.146255 60712.445312 269.125641 6404575.0 269.186188 44466.78125 269.234863 23056.886719 270.109619 2055791.5 270.216217 17619.751953 287.136108 3236743.5 287.242828 450933.53125 287.272125 31197.986328 END IONS BEGIN IONS TITLE=CCMSLIB00016347160 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCCCc1ccccc1 INCHI=InChI=1S/C11H15NO2/c13-11(14)9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,13,14) INCHIAUX=HZQYNBVUODRYSW-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347160 SCANS=4133 53.59462 48082.011719 59.347301 61841.195312 61.34024 53574.941406 61.979988 55352.636719 62.114841 50408.460938 62.970051 52004.5625 71.38472 59810.855469 74.264107 55460.0625 76.039909 299539.125 91.054733 10483176.0 92.550728 204980.25 105.070267 147021.515625 107.024353 60537.636719 119.085739 2025781.875 124.528763 62602.703125 141.733246 73196.71875 148.111923 11892684.0 156.460342 72412.6875 192.976593 59453.289062 194.080276 263326.28125 194.089264 117396.640625 194.117401 34203548.0 194.153824 257234.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016347161 PEPMASS=194.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCCCc1ccccc1 INCHI=InChI=1S/C11H15NO2/c13-11(14)9-12-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,13,14) INCHIAUX=HZQYNBVUODRYSW-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347161 SCANS=4134 58.065941 1965.322021 62.945389 1347.088379 78.7211 1641.554443 85.560417 2128.205322 105.070007 7093.612793 107.049309 2273.484131 111.091751 1832.777588 121.065376 3046.164551 122.113609 1875.851685 131.049194 6715.133301 135.043701 6530.21875 135.116684 6741.461426 140.531372 1695.446899 148.111862 98571.320312 149.059433 2474.43335 151.098343 1717.778809 194.117371 101994.898438 194.138 4293.34668 194.154037 15138.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016347162 PEPMASS=293.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O3/c1-12(2)15(16(20)21)18-14(19)11-17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=XNGVMGVOPPYBCJ-HNNXBMFYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347162 SCANS=4135 52.43224 1991.112305 55.238461 2242.539551 58.96349 1889.306396 66.089241 2042.917969 75.346497 2143.853027 77.743401 2552.635986 84.020554 2312.780273 91.054733 26581.138672 92.550957 4800.549316 96.044724 4809.941406 110.134262 2306.292236 117.070023 11954.413086 118.086746 10665.242188 130.049774 5449.667969 130.06514 38216.203125 132.044022 13478.177734 132.080841 3091.411621 136.112167 28136.933594 137.879227 2116.342285 142.06488 8720.59082 143.072433 3039.854004 144.080688 24804.923828 148.111923 473135.71875 154.064819 8491.733398 156.067856 4407.708008 157.075668 7946.038086 158.059982 72692.15625 158.11705 3347.331055 160.075882 5988.293945 162.12764 16280.094727 164.142731 3636.383545 167.07283 3390.003174 168.081192 2585.122559 169.075974 9799.262695 171.0914 110893.328125 178.868973 2252.213135 180.08223 2423.424316 183.091263 7960.599609 184.099503 13442.413086 188.143112 3925.30835 189.101868 28734.998047 190.159042 7827.510742 204.173981 5493.265625 234.148087 16064.629883 235.152435 10592.919922 247.179825 23008.025391 247.201523 2576.398926 250.179749 3155.502197 257.604156 2368.706787 275.091705 3236.422119 275.108368 4657.616699 275.129181 9006.588867 275.153839 577868.9375 276.158661 2921.706299 293.187408 485898.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347163 PEPMASS=293.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O3/c1-12(2)15(16(20)21)18-14(19)11-17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12,15,17H,6,9-11H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=XNGVMGVOPPYBCJ-HNNXBMFYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347163 SCANS=4136 59.061138 3450.256592 72.081596 2826.557861 91.054672 21670.285156 92.550468 9843.635742 96.044518 4341.894043 96.523399 2030.541992 117.069962 11420.757812 118.0867 4812.197266 128.081741 3743.750488 130.050262 3503.841553 130.065155 38733.988281 132.044342 14202.847656 136.112045 29153.091797 142.064987 9633.864258 143.073013 6308.196777 144.080841 20723.015625 148.111984 272949.09375 154.065277 5379.3125 156.068558 2538.009766 157.075729 7618.689453 158.060013 62518.945312 158.117493 3380.836182 160.075851 3845.946533 162.127625 18039.507812 167.072617 2785.965088 169.075821 6683.431152 171.091522 97140.382812 171.106003 4940.76416 173.874619 2816.431396 183.091263 6159.057129 184.099243 11253.208008 188.143204 6061.694336 189.102448 17376.535156 189.146698 3527.86792 190.15976 3981.113037 234.148788 24217.068359 235.152328 24463.025391 242.277466 2129.928223 247.17984 12604.875977 275.153931 538569.875 293.18808 271869.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347164 PEPMASS=274.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCCc1ccccc1 INCHI=InChI=1S/C15H19N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,14,17H,4,7-9H2,(H,16,18)(H,19,20) INCHIAUX=CSPJVKNREGQVTJ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347164 SCANS=4137 53.5028 6894.746094 56.0504 8837.523438 57.036381 39495.527344 60.158749 6727.036133 65.823647 7880.991211 68.050247 18026.142578 68.537498 25083.107422 69.045914 7912.961426 69.611252 6544.902344 81.046021 22956.117188 82.053787 42191.695312 83.050743 13897.754883 83.060944 2145082.0 85.016853 7866.447754 88.039726 57483.933594 91.049347 17416.126953 91.054413 260734.4375 92.550171 45406.828125 93.045357 14481.945312 95.060783 971304.9375 97.077003 7840.731934 107.060547 44439.574219 109.063599 108492.320312 110.071426 168085.015625 111.055641 30395.712891 112.087189 30937.792969 117.069763 43405.148438 119.085632 23972.626953 120.989677 17840.726562 123.05558 13518.756836 124.068336 27355.009766 124.086952 3702920.75 134.096268 106403.382812 136.112076 141705.09375 138.016006 300884.0 139.019608 114635.320312 139.049973 43537.015625 146.095825 52282.769531 148.111832 149111.671875 152.081787 18847.699219 170.093918 74249.65625 171.097061 241889.859375 184.110062 31200.376953 185.112808 123994.554688 186.127945 14626.061523 188.103989 17599.265625 189.107346 51297.792969 192.099808 12052.123047 199.123398 13509.957031 201.138535 15626.057617 211.122086 55201.382812 214.083679 149343.46875 215.086945 737692.8125 228.050751 14025.121094 228.101349 118021.414062 228.1492 18864652.0 228.185745 113622.890625 228.196365 115887.140625 230.130264 17958.132812 230.137634 21746.767578 230.164688 1252356.875 239.088333 19234.679688 256.143646 109228.054688 274.104279 29649.292969 274.123901 1358343.125 274.153931 11014815.0 274.215759 71702.015625 274.252319 28605.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016347165 PEPMASS=274.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCCc1ccccc1 INCHI=InChI=1S/C15H19N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,14,17H,4,7-9H2,(H,16,18)(H,19,20) INCHIAUX=CSPJVKNREGQVTJ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347165 SCANS=4138 52.407452 9814.625 57.036339 43192.332031 68.537537 29378.347656 71.982727 35933.777344 75.528023 11523.577148 81.045708 19545.544922 82.05368 55468.441406 83.060966 1725878.375 85.01899 44278.644531 86.015373 95181.414062 88.039757 26068.300781 91.054382 199994.0 92.551788 60154.304688 95.060829 739222.875 106.839417 12737.014648 107.060852 22407.677734 109.063881 90377.710938 110.071571 132802.53125 111.05555 17279.203125 112.087173 32285.962891 117.070213 36819.265625 119.085876 15479.69043 121.385292 13456.972656 124.087021 2940616.75 125.654846 12186.154297 134.096283 89249.429688 136.111908 121893.78125 138.999756 43139.800781 139.050491 28641.572266 145.23114 12211.977539 146.095978 36330.71875 148.111908 154741.796875 152.031036 12100.0 185.106812 27968.498047 185.255737 18025.9375 190.157913 14993.142578 201.139099 15828.498047 211.12233 45569.414062 214.084076 16558.763672 226.489197 20671.507812 226.510437 13680.617188 228.101822 105315.523438 228.149307 16922856.0 228.185837 89896.257812 228.196747 104380.796875 229.828995 14809.039062 230.164856 1175948.625 234.545273 13271.792969 256.142975 104841.210938 274.105072 200029.828125 274.15451 11259329.0 274.216248 73743.5 274.251221 24882.349609 276.366089 15731.516602 END IONS BEGIN IONS TITLE=CCMSLIB00016347166 PEPMASS=296.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCCc1ccccc1 INCHI=InChI=1S/C15H19N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,14,17H,4,7-9H2,(H,16,18)(H,19,20) INCHIAUX=CSPJVKNREGQVTJ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347166 SCANS=4139 50.37534 6168.832031 53.182339 5593.441406 55.122269 5184.370117 56.20977 5808.183594 58.8778 5698.460938 62.982361 28844.390625 74.032402 20142.751953 90.977043 27052.828125 91.054512 13702.568359 91.980164 7605.928711 92.549591 25769.427734 105.042572 7922.398926 110.07177 11112.212891 114.407013 7348.067871 115.425743 7938.463867 117.042503 319657.03125 132.003082 8375.199219 132.053192 545367.8125 132.06105 5827.966309 133.022278 10667.87793 133.037201 716783.1875 133.05188 13509.979492 133.060822 275445.4375 133.068634 4842.421387 134.068802 745419.5625 134.077271 11288.141602 134.08371 10465.944336 149.032288 17906.962891 158.093201 16234.416016 158.964615 9749.889648 159.967194 10978.006836 160.097305 11115.25293 160.981903 10226.255859 161.03212 47104.132812 170.093735 187968.0625 174.622314 7378.38623 188.10405 52912.035156 189.146408 8273.901367 191.162674 16229.017578 192.165176 12240.183594 207.806747 7063.20459 214.083527 356532.90625 215.090973 10509.904297 228.149857 17059.109375 236.065491 426944.40625 236.151215 8647.412109 237.06897 8356.536133 237.156891 42529.550781 250.131332 205362.390625 252.14679 94853.070312 268.141541 23481.632812 278.095215 15518.844727 278.126129 432081.5625 296.065613 41935.335938 296.082581 158242.609375 296.136749 10258392.0 296.206299 126625.328125 296.2276 14007.014648 296.243347 10493.234375 296.329651 32900.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016347167 PEPMASS=296.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCCc1ccccc1 INCHI=InChI=1S/C15H19N3O2/c19-15(20)14(9-13-10-16-11-18-13)17-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,14,17H,4,7-9H2,(H,16,18)(H,19,20) INCHIAUX=CSPJVKNREGQVTJ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347167 SCANS=4140 62.982552 142010.65625 74.032623 43292.488281 92.550621 107661.921875 100.30938 27582.980469 109.89959 31054.804688 117.042526 702512.9375 121.694298 26187.138672 132.053162 1176010.75 133.037186 1642718.0 133.060806 669843.3125 134.068741 1740672.75 144.68631 29402.839844 158.093414 52828.753906 160.98175 102566.070312 161.032593 147860.546875 170.093506 445754.625 171.097702 24743.769531 188.103607 145040.421875 194.949966 30792.980469 214.083572 830831.0625 215.090897 51265.476562 228.149933 32306.001953 236.065353 2656830.25 246.091583 32882.242188 250.131042 416441.125 252.14592 226189.609375 268.141632 33260.78125 278.125793 981483.1875 293.673401 31606.683594 295.44696 27893.060547 296.065613 95780.828125 296.083588 894965.8125 296.136383 25754454.0 296.206726 158719.90625 296.227325 67386.15625 296.329041 183568.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016347168 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-3-12(2)14(15(17)18)16-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14,16H,3,7,10-11H2,1-2H3,(H,17,18)/t12-,14-/m0/s1 INCHIAUX=OWBAAOSRFLQGKL-JSGCOSHPSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347168 SCANS=4141 51.042969 1287508.0 54.359261 483917.0 61.5788 416143.125 62.54406 1214007.375 67.670036 478577.09375 69.070534 865087.5625 84.346489 515997.875 86.096916 3473207.0 91.049423 672432.3125 91.054649 28061500.0 92.551201 1682725.0 99.895508 480222.1875 100.11245 64825628.0 105.327751 593588.0 119.085747 4821115.5 124.623123 566888.5625 128.10701 1275852.25 129.800873 514607.5625 132.101318 822469.0625 136.111862 2481903.5 202.766861 927945.4375 204.134552 4888660.0 204.142868 3683420.75 204.1745 669173056.0 204.206299 4289711.5 204.213959 4591539.0 204.225479 1646024.625 204.23703 846570.0625 204.260529 778056.8125 250.125153 3755868.75 250.138031 2265537.25 250.179749 532218016.0 250.233597 3450744.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347169 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-3-12(2)14(15(17)18)16-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14,16H,3,7,10-11H2,1-2H3,(H,17,18)/t12-,14-/m0/s1 INCHIAUX=OWBAAOSRFLQGKL-JSGCOSHPSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347169 SCANS=4142 51.0429 722047.5 51.04509 222760.40625 59.67717 160014.140625 62.544121 521292.28125 64.889793 169349.390625 65.482849 176272.125 69.070663 833321.375 70.06282 228768.203125 70.066467 387388.9375 70.233627 191877.953125 70.923889 175662.109375 71.086182 327207.75 86.097038 2041796.625 91.049438 441480.46875 91.05468 13481182.0 92.548264 309679.3125 92.554283 612874.625 95.305656 193438.65625 96.432297 212545.625 100.11248 29936106.0 104.319153 190172.5 104.634773 208896.3125 116.737923 210209.859375 117.070641 319997.375 119.085823 1854633.5 128.107086 633980.75 132.101624 305765.4375 134.095261 211263.125 136.112183 1627535.375 167.714371 202276.53125 204.101089 423084.28125 204.123383 813833.9375 204.13504 2160314.75 204.143143 1956242.75 204.174561 297603776.0 204.206619 1259239.5 204.2146 1936150.625 204.225494 604505.125 204.258331 303593.25 222.130341 763759.875 250.109711 315242.625 250.125885 2372432.0 250.134613 1083601.125 250.179825 230663552.0 250.234192 1408769.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347170 PEPMASS=272.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-3-12(2)14(15(17)18)16-11-7-10-13-8-5-4-6-9-13/h4-6,8-9,12,14,16H,3,7,10-11H2,1-2H3,(H,17,18)/t12-,14-/m0/s1 INCHIAUX=OWBAAOSRFLQGKL-JSGCOSHPSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347170 SCANS=4143 59.454529 1652.497192 59.770519 1933.243286 65.993011 1971.61853 67.054604 3015.115723 73.136108 2202.87085 74.075218 1767.859985 80.822067 1630.591064 81.070412 3183.931641 83.086052 4032.747559 83.283287 1723.365845 86.462471 2166.607178 88.03981 4899.22168 92.553864 6167.30957 93.746223 1924.591309 95.085907 2457.299561 99.624603 2170.645996 121.065102 3076.27124 127.502869 2028.615234 128.070465 4773.493164 129.074066 3405.82251 136.112106 2532.794678 137.059723 6002.873535 158.093796 6089.114258 166.158569 6265.678223 167.16217 9211.925781 212.164154 14569.015625 213.16777 22060.669922 226.131714 2435.822998 226.180252 4223.817871 226.19899 3225.331299 226.251663 5399.936035 240.629623 2135.433838 255.177017 2824.05127 272.106903 2948.040527 272.139191 9240.952148 272.161621 192689.4375 272.206421 21814.802734 272.25766 6699.506836 272.293732 3768.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016347171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N2O2/c16-14(15(18)19)10-4-5-11-17-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14,17H,4-6,9-12,16H2,(H,18,19) INCHIAUX=HMMPRAGBHPHXPN-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347171 SCANS=4144 54.578678 41729.882812 56.050499 78853.351562 56.52803 48788.195312 62.040192 75069.59375 66.296783 68167.242188 78.466553 53347.34375 84.081337 15670296.0 85.065163 108884.351562 86.096771 286174.34375 91.049103 132861.90625 91.054626 1852565.625 95.04982 71657.382812 98.090317 66978.085938 98.096809 1515202.375 98.102127 45278.335938 103.913383 60447.65625 112.075737 614998.8125 113.059731 76789.367188 119.085876 369580.59375 130.072037 92609.078125 130.086182 7072050.0 134.115097 71219.671875 136.103149 55753.804688 136.111923 2330865.0 202.158722 21421338.0 202.197647 185695.484375 204.174515 210462.046875 219.184448 339630.375 220.169022 701594.0 229.169617 305758.78125 247.154175 148793.09375 247.180038 3548337.75 248.110794 171904.234375 248.122406 312405.71875 248.164078 36837464.0 248.206772 232322.25 248.216904 278463.40625 265.190613 25669908.0 265.249939 186650.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347172 PEPMASS=287.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N2O2/c16-14(15(18)19)10-4-5-11-17-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14,17H,4-6,9-12,16H2,(H,18,19) INCHIAUX=HMMPRAGBHPHXPN-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347172 SCANS=4145 52.338081 15819.948242 52.3666 15756.136719 55.231998 14057.390625 60.561031 15872.310547 61.989689 14763.070312 71.791786 24355.857422 76.947693 17498.894531 92.550842 82166.421875 101.103104 19097.644531 104.781403 19006.060547 134.057281 25239.705078 146.407028 16361.737305 152.067978 1266709.0 158.094055 46842.683594 171.629745 17529.884766 241.166962 119926.265625 259.780518 19972.587891 269.125793 159628.84375 269.161957 264363.125 270.114685 32995.859375 270.145935 378350.8125 278.996704 16985.615234 287.105072 102080.796875 287.118439 35143.429688 287.172394 16653957.0 287.23941 112979.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016347173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N2O2/c16-11-5-4-10-14(15(18)19)17-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14,17H,4-6,9-12,16H2,(H,18,19) INCHIAUX=YGERRNCGHOYFKF-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347173 SCANS=4146 54.578678 41729.882812 56.050499 78853.351562 56.52803 48788.195312 62.040192 75069.59375 66.296783 68167.242188 78.466553 53347.34375 84.081337 15670296.0 85.065163 108884.351562 86.096771 286174.34375 91.049103 132861.90625 91.054626 1852565.625 95.04982 71657.382812 98.090317 66978.085938 98.096809 1515202.375 98.102127 45278.335938 103.913383 60447.65625 112.075737 614998.8125 113.059731 76789.367188 119.085876 369580.59375 130.072037 92609.078125 130.086182 7072050.0 134.115097 71219.671875 136.103149 55753.804688 136.111923 2330865.0 202.158722 21421338.0 202.197647 185695.484375 204.174515 210462.046875 219.184448 339630.375 220.169022 701594.0 229.169617 305758.78125 247.154175 148793.09375 247.180038 3548337.75 248.110794 171904.234375 248.122406 312405.71875 248.164078 36837464.0 248.206772 232322.25 248.216904 278463.40625 265.190613 25669908.0 265.249939 186650.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347174 PEPMASS=287.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N2O2/c16-11-5-4-10-14(15(18)19)17-12-6-9-13-7-2-1-3-8-13/h1-3,7-8,14,17H,4-6,9-12,16H2,(H,18,19) INCHIAUX=YGERRNCGHOYFKF-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347174 SCANS=4147 52.338081 15819.948242 52.3666 15756.136719 55.231998 14057.390625 60.561031 15872.310547 61.989689 14763.070312 71.791786 24355.857422 76.947693 17498.894531 92.550842 82166.421875 101.103104 19097.644531 104.781403 19006.060547 134.057281 25239.705078 146.407028 16361.737305 152.067978 1266709.0 158.094055 46842.683594 171.629745 17529.884766 241.166962 119926.265625 259.780518 19972.587891 269.125793 159628.84375 269.161957 264363.125 270.114685 32995.859375 270.145935 378350.8125 278.996704 16985.615234 287.105072 102080.796875 287.118439 35143.429688 287.172394 16653957.0 287.23941 112979.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016347175 PEPMASS=268.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2S/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,16,17)/t13-/m0/s1 INCHIAUX=KLMWWLPSFCFQED-ZDUSSCGKSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347175 SCANS=4148 56.05069 362904.84375 57.96899 321085.90625 60.029049 334343.0 61.011398 5630379.5 61.014221 460233.34375 65.181267 416619.75 67.032944 766439.6875 70.065918 5407814.5 70.83136 380482.03125 73.937378 451833.34375 75.026817 733775.0 85.028831 1602818.125 87.02681 8411444.0 87.032089 434784.375 88.040031 926629.625 89.042351 690342.6875 91.054703 12135387.0 92.55349 1345752.875 97.996162 373921.65625 104.053459 649653.0 105.000908 1085914.875 105.03714 2645493.75 116.662804 514301.4375 117.069847 864747.4375 118.068642 7359572.5 119.085533 2506145.0 133.010956 1136982.5 133.031723 180582352.0 136.102875 415795.0625 136.111771 2491181.25 150.058319 505867.5 171.563187 420690.75 174.127563 84937592.0 220.116302 600691.875 220.132889 27045572.0 222.085983 1063315.875 222.130798 167236704.0 222.189697 556738.5 268.07666 2214398.5 268.136169 319677312.0 268.18396 1722615.625 268.196014 2400696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347176 PEPMASS=268.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2S/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,16,17)/t13-/m0/s1 INCHIAUX=KLMWWLPSFCFQED-ZDUSSCGKSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347176 SCANS=4149 55.532021 192755.109375 56.050499 314580.40625 57.271648 84356.367188 58.995708 108240.09375 61.008751 126334.039062 61.01144 2891251.5 61.014252 257304.6875 67.032867 342592.96875 70.065857 3237727.0 73.01136 290015.4375 73.500038 129063.109375 74.990631 174143.765625 75.026993 437331.8125 82.084053 110209.375 85.028893 925997.9375 87.02684 4537041.0 87.032211 268703.09375 88.039787 722409.1875 89.042412 291037.09375 90.037621 243790.421875 91.049759 286513.40625 91.054703 9506962.0 92.550278 426221.875 98.276337 123885.367188 102.055473 221087.171875 104.046051 206049.859375 104.0532 6230346.5 104.058403 105713.375 105.000816 575922.875 105.037209 1300717.375 114.037552 1281844.0 117.07019 682886.9375 118.068687 4918448.5 119.085716 1749629.25 121.754646 109898.015625 124.874359 114706.484375 131.08519 154581.125 133.010956 579511.3125 133.031769 92464280.0 133.048172 395900.53125 133.052719 808178.4375 136.111984 1700418.375 146.096344 118244.296875 150.058273 253550.515625 150.127808 146606.71875 160.111725 176881.625 166.05043 138740.0 174.127609 45750272.0 174.158539 294019.40625 208.115234 26291944.0 208.156174 184601.03125 212.375046 112685.28125 218.099701 1079823.75 220.133011 13407936.0 222.085938 556619.8125 222.130859 82164952.0 222.16539 323687.5 222.176117 649543.125 236.110001 360393.25 250.125153 284063.0 268.059113 284643.875 268.076263 1108323.75 268.088104 820566.75 268.136261 163700592.0 268.18573 641072.9375 268.204224 4937674.0 268.230255 229158.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016347177 PEPMASS=290.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2S/c1-18-11-9-13(14(16)17)15-10-5-8-12-6-3-2-4-7-12/h2-4,6-7,13,15H,5,8-11H2,1H3,(H,16,17)/t13-/m0/s1 INCHIAUX=KLMWWLPSFCFQED-ZDUSSCGKSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347177 SCANS=4150 50.557819 1573.592163 52.654671 2157.629639 60.575642 1670.005249 61.95768 1678.892944 70.942688 1746.40332 88.039932 3189.661377 101.070839 3668.626221 105.070137 2521.627686 108.558678 2108.512939 121.064903 2336.800049 127.018631 3867.798096 155.013107 5301.697266 192.102631 2302.171387 202.102478 2771.343018 205.132645 5496.466797 215.13533 5610.711426 231.130966 5453.788086 244.207245 4014.727051 246.149048 3320.463135 259.119354 2481.259277 261.140137 2378.988037 290.11795 277466.78125 290.15152 4164.056641 290.212036 19630.216797 290.247803 5260.531738 290.281616 13963.913086 END IONS BEGIN IONS TITLE=CCMSLIB00016347178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-10-4-9-13(14(17)18)16-11-5-8-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=QBGPQYXFFBJDCH-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347178 SCANS=4151 52.997768 33827.414062 58.536369 70402.460938 63.738041 32511.957031 70.065857 4725428.0 70.069107 52795.90625 75.876534 34333.113281 84.076187 57064.976562 84.081337 1408204.125 84.085457 25839.097656 88.03997 101752.242188 91.049141 95038.140625 91.054619 1423612.375 92.554298 81183.265625 102.43515 36500.808594 116.070793 4379740.5 119.085663 397816.46875 120.301613 42645.726562 136.111984 4694930.5 173.628067 43207.128906 188.143188 15053288.0 188.178574 103294.203125 188.188538 60155.277344 192.102386 61918.890625 195.762329 42629.011719 205.133133 57583.699219 206.152649 46583.191406 215.153717 150421.09375 233.16452 11294503.0 233.212418 60967.027344 234.099747 207552.234375 234.148544 32148950.0 234.187653 124406.117188 234.197647 215229.46875 251.133865 125791.679688 251.142746 103307.25 251.175034 7829621.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347179 PEPMASS=273.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-10-4-9-13(14(17)18)16-11-5-8-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=QBGPQYXFFBJDCH-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347179 SCANS=4152 53.988041 14052.949219 55.90316 13506.21582 55.96833 13711.941406 56.992069 14694.988281 57.14188 14511.301758 59.694759 14678.691406 66.284248 15769.916992 68.288712 14657.229492 72.954224 15824.361328 78.579224 13428.894531 79.836372 15139.038086 85.607964 13997.128906 86.920822 16018.813477 92.549553 17296.183594 92.554733 20460.773438 115.300346 15935.008789 118.665787 18180.982422 131.69693 16136.49707 138.016876 32959.257812 138.052399 3679178.0 158.094177 43370.203125 163.943237 15872.323242 170.093643 30847.837891 210.126053 38042.839844 214.082886 47425.785156 227.151627 40864.25 228.134659 213403.03125 255.146271 975892.125 256.102203 30067.783203 256.130371 2307733.75 256.602814 16014.270508 273.078033 22237.648438 273.095276 45548.738281 273.156891 8055627.0 273.21814 56628.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016347180 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-13(14(17)18)9-5-11-16-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=RWJAQHRWDYMLIG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347180 SCANS=4153 52.997768 33827.414062 58.536369 70402.460938 63.738041 32511.957031 70.065857 4725428.0 70.069107 52795.90625 75.876534 34333.113281 84.076187 57064.976562 84.081337 1408204.125 84.085457 25839.097656 88.03997 101752.242188 91.049141 95038.140625 91.054619 1423612.375 92.554298 81183.265625 102.43515 36500.808594 116.070793 4379740.5 119.085663 397816.46875 120.301613 42645.726562 136.111984 4694930.5 173.628067 43207.128906 188.143188 15053288.0 188.178574 103294.203125 188.188538 60155.277344 192.102386 61918.890625 195.762329 42629.011719 205.133133 57583.699219 206.152649 46583.191406 215.153717 150421.09375 233.16452 11294503.0 233.212418 60967.027344 234.099747 207552.234375 234.148544 32148950.0 234.187653 124406.117188 234.197647 215229.46875 251.133865 125791.679688 251.142746 103307.25 251.175034 7829621.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347181 PEPMASS=273.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-13(14(17)18)9-5-11-16-10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=RWJAQHRWDYMLIG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347181 SCANS=4154 53.988041 14052.949219 55.90316 13506.21582 55.96833 13711.941406 56.992069 14694.988281 57.14188 14511.301758 59.694759 14678.691406 66.284248 15769.916992 68.288712 14657.229492 72.954224 15824.361328 78.579224 13428.894531 79.836372 15139.038086 85.607964 13997.128906 86.920822 16018.813477 92.549553 17296.183594 92.554733 20460.773438 115.300346 15935.008789 118.665787 18180.982422 131.69693 16136.49707 138.016876 32959.257812 138.052399 3679178.0 158.094177 43370.203125 163.943237 15872.323242 170.093643 30847.837891 210.126053 38042.839844 214.082886 47425.785156 227.151627 40864.25 228.134659 213403.03125 255.146271 975892.125 256.102203 30067.783203 256.130371 2307733.75 256.602814 16014.270508 273.078033 22237.648438 273.095276 45548.738281 273.156891 8055627.0 273.21814 56628.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016347182 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCCc1ccccc1 INCHI=InChI=1S/C18H21NO2/c20-18(21)17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-6,8-11,17,19H,7,12-14H2,(H,20,21) INCHIAUX=NUSPBGDPVDGRRS-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347182 SCANS=4155 54.05542 76385.046875 59.538761 129723.609375 71.039879 163359.609375 79.054863 93385.445312 88.039909 487457.78125 91.049896 127143.914062 91.054703 4859172.5 103.054367 999456.5625 104.659027 106164.84375 105.062958 177132.546875 105.070152 3739520.0 107.049507 574034.125 117.069946 327780.21875 119.085663 875134.6875 120.08094 2023946.625 120.089172 149207.78125 127.662811 102935.835938 131.049118 2201239.25 133.06488 155078.4375 134.096344 24086148.0 136.111862 796935.4375 147.985168 97151.78125 149.058914 432716.78125 162.091187 788827.9375 166.085968 152160.421875 174.12767 144517.765625 192.101624 218483.15625 238.108826 514429.96875 238.118362 358382.96875 238.158676 65016684.0 238.198517 319660.5625 238.208847 469576.78125 266.152557 141768.109375 284.09848 368713.09375 284.164093 63664032.0 284.229828 400773.5625 294.951355 100554.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016347183 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCCc1ccccc1 INCHI=InChI=1S/C18H21NO2/c20-18(21)17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-6,8-11,17,19H,7,12-14H2,(H,20,21) INCHIAUX=NUSPBGDPVDGRRS-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347183 SCANS=4156 56.42054 187923.78125 59.538769 503418.34375 60.04496 311538.5 63.084141 210018.375 64.833878 200861.3125 66.505852 212610.9375 71.039673 399107.53125 72.575722 209487.96875 88.03981 1343940.75 91.049767 454954.03125 91.054749 16488579.0 92.551086 1302066.875 103.054527 3219646.75 105.063026 602291.75 105.070221 13231116.0 107.0494 2374455.0 116.745979 245928.890625 117.07019 1447602.875 117.117928 231180.25 119.085564 2290707.75 120.080872 5330969.5 131.049179 5992751.5 133.064789 561191.375 134.09639 75330664.0 134.11705 471304.59375 136.111984 2803574.25 142.147339 233906.8125 149.059204 1264157.25 162.091354 1546068.25 166.085785 538462.0 192.102142 743173.125 238.109055 1402347.75 238.118851 1337985.25 238.158722 194459200.0 238.198975 988746.125 238.208832 1397209.875 266.15274 395284.40625 284.098877 1128045.0 284.164154 179132208.0 284.22998 1156959.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347184 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCCc1ccccc1 INCHI=InChI=1S/C18H21NO2/c20-18(21)17(14-16-10-5-2-6-11-16)19-13-7-12-15-8-3-1-4-9-15/h1-6,8-11,17,19H,7,12-14H2,(H,20,21) INCHIAUX=NUSPBGDPVDGRRS-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347184 SCANS=4157 57.978649 1783.060425 58.953812 2032.44812 60.499111 1938.422485 61.926189 1842.787842 64.266006 2349.6521 64.370872 1989.021606 76.535843 4389.23584 86.096909 2664.608154 92.552719 4160.596191 98.430763 2223.329346 116.974121 2236.791748 143.04744 2302.352051 144.544601 2677.119385 158.09407 14413.62207 189.218323 2275.794189 190.158844 23582.548828 197.723068 2277.166992 236.1642 37948.890625 260.140686 4017.172607 260.236237 4306.722168 263.531891 2706.576904 270.487183 2272.253906 288.135315 4520.752441 306.145935 1024144.625 306.174103 20641.677734 306.241791 8263.826172 306.279877 8468.749023 END IONS BEGIN IONS TITLE=CCMSLIB00016347185 PEPMASS=234.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CCCc1ccccc1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13-9-5-11-15(13)10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17) INCHIAUX=ZDXNEKQUNUDUPG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347185 SCANS=4158 56.10968 295444.96875 58.53603 1154243.0 70.065742 1884007.625 84.081367 27397392.0 84.085663 351951.34375 84.0867 492224.90625 84.804466 350721.5625 91.04924 565143.1875 91.054581 14242469.0 92.550301 1164674.625 116.070908 1436741.125 119.085487 1506752.25 141.299927 384201.25 188.108353 1993719.75 188.115158 1740190.75 188.143234 262813088.0 188.17128 1346534.125 188.178482 1855948.625 188.188538 666450.5 234.058701 609535.4375 234.086258 1051002.625 234.09996 4025730.0 234.10968 3508796.5 234.148621 514640672.0 234.187363 2149864.25 234.197815 3396267.75 234.211746 1298532.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347186 PEPMASS=234.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CCCc1ccccc1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13-9-5-11-15(13)10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17) INCHIAUX=ZDXNEKQUNUDUPG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347186 SCANS=4159 52.583611 456980.84375 58.536049 2031614.25 58.885071 414120.5625 69.492462 393527.78125 70.065697 4895243.0 70.068947 639549.8125 77.766777 464351.46875 84.081337 60224492.0 84.085571 608937.5625 84.086861 791708.5625 86.640877 477564.25 91.049393 864629.0625 91.054611 29237504.0 91.744911 455736.09375 92.548317 1027157.4375 92.554298 1012503.9375 116.070808 3412402.5 119.08564 4748666.5 133.373856 456176.40625 166.47934 514372.5625 188.108231 3657779.75 188.115189 3539520.5 188.143173 522096096.0 188.171265 2569268.75 188.178589 3848032.25 232.414719 665280.75 234.044968 848215.875 234.085159 1903128.25 234.099808 6480621.5 234.109772 6274185.0 234.148529 913879104.0 234.187149 2775398.75 234.197708 6611126.5 234.211548 2296309.25 234.239059 1234262.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347187 PEPMASS=256.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CCCc1ccccc1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13-9-5-11-15(13)10-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17) INCHIAUX=ZDXNEKQUNUDUPG-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347187 SCANS=4160 64.032143 6296.697754 72.416649 5295.635254 74.590027 6380.459473 74.671913 5102.986816 81.498306 5207.516113 85.200958 6122.540527 91.054733 86315.96875 92.058144 10798.021484 92.547638 12446.239258 92.553841 37549.316406 121.064789 15367.211914 188.143631 46273.632812 210.125534 66030.203125 210.221146 10691.754883 228.13559 280868.40625 233.284409 6551.176758 256.074188 26739.253906 256.087494 16961.365234 256.130402 3957092.0 256.195648 239881.109375 256.225494 21444.787109 256.299347 25868.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347188 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCCCc1ccccc1 INCHI=InChI=1S/C12H17NO3/c14-9-11(12(15)16)13-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-14H,4,7-9H2,(H,15,16) INCHIAUX=SPFCOORUZBNQGZ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347188 SCANS=4161 53.883598 131483.03125 56.031281 275983.625 56.050362 825797.6875 60.04525 865501.0625 69.864677 134265.96875 74.060738 19331422.0 74.064003 293214.0 74.544167 123412.867188 75.715347 185680.03125 84.045036 987901.5 84.675163 175521.53125 88.039841 739361.4375 91.050034 540958.9375 91.054718 25584268.0 92.551552 497141.4375 102.05529 1790424.0 105.070312 989876.9375 106.050308 867902.75 115.112442 136908.234375 117.070099 1173593.5 118.064957 149427.453125 119.085678 5585728.0 124.511543 135421.71875 131.085556 331998.65625 132.08046 1060638.0 143.08522 211737.703125 146.096359 165552.3125 160.076141 165054.125 160.111847 17271540.0 178.122406 77449152.0 188.10675 2135128.25 194.117432 350062.71875 206.117294 37376364.0 224.081558 848291.9375 224.127792 140451552.0 224.163193 801364.125 224.173615 856697.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347189 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCCCc1ccccc1 INCHI=InChI=1S/C12H17NO3/c14-9-11(12(15)16)13-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-14H,4,7-9H2,(H,15,16) INCHIAUX=SPFCOORUZBNQGZ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347189 SCANS=4162 56.05022 2750.212646 60.045391 2682.076172 74.056587 3526.923828 74.060783 67176.820312 84.04528 1857.233154 88.039993 3047.207275 89.042412 2823.973389 91.049103 4208.068848 91.054764 85466.734375 91.059143 1586.893921 92.549133 11857.520508 92.555359 5037.502441 100.302307 1815.081299 102.055313 7594.341309 105.070679 1981.849609 106.050072 2704.023682 113.964333 3391.817627 117.06974 4710.195312 119.085548 18107.220703 131.085693 2503.361816 132.080856 3549.36377 143.084702 2291.387207 146.338013 1932.761353 159.968918 3666.59668 160.111969 62099.597656 178.122513 278037.84375 188.10672 7947.766602 206.117447 128611.234375 206.146454 2461.713867 224.127899 567351.5625 224.212784 3528.638916 224.237106 7969.166992 END IONS BEGIN IONS TITLE=CCMSLIB00016347190 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO3/c1-10(15)12(13(16)17)14-9-5-8-11-6-3-2-4-7-11/h2-4,6-7,10,12,14-15H,5,8-9H2,1H3,(H,16,17) INCHIAUX=CBWRRQKWHRUUBL-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347190 SCANS=4163 54.535561 213479.078125 54.56559 209918.765625 54.871861 189907.375 55.0326 419940.5 56.0504 1315192.375 56.730492 217670.390625 56.792839 189431.0 58.065891 570125.0625 59.534851 948835.8125 60.117771 219507.203125 62.5117 205349.328125 65.039467 382749.3125 70.061974 461147.59375 70.065849 11011553.0 72.081444 909965.5 74.060783 5376584.0 88.039886 554238.3125 88.076218 29657334.0 88.080208 658254.875 91.04306 907926.3125 91.04554 1083994.875 91.054703 112715128.0 91.066711 873106.9375 92.549278 678152.9375 98.060417 21829590.0 102.055237 4806795.5 105.070129 891897.3125 116.070793 56443544.0 117.069931 4545505.0 118.065323 417488.375 118.078644 572259.625 119.085632 40962232.0 120.065598 1781818.875 120.072838 286544.875 125.365173 254636.015625 128.745956 258706.953125 129.069611 587756.4375 131.085373 437282.25 132.080383 1508143.125 134.096176 937648.8125 136.111954 462307.09375 143.331635 267924.4375 145.102036 715614.375 146.096283 7896537.0 148.111618 252593.046875 148.27095 263878.78125 157.100708 636881.9375 158.097076 482778.34375 159.104736 453535.53125 164.106689 741716.5625 174.127518 71263256.0 176.107101 403439.75 176.143127 5422331.0 178.123138 450901.03125 192.102173 2039600.75 192.138046 303310464.0 192.166367 1179019.75 192.17485 1991518.375 192.195587 472295.5625 194.117355 18133818.0 202.12236 28914060.0 220.08844 1606656.375 220.098495 1353602.25 220.132874 243560352.0 220.177841 1559743.625 236.370712 375553.46875 238.051285 517388.71875 238.093597 3223483.75 238.143402 528543616.0 238.182327 2090262.25 238.19426 3739922.0 239.933472 287620.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016347191 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1 INCHI=InChI=1S/C20H22N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,21-22H,6,9,12-13H2,(H,23,24) INCHIAUX=KFYHOJLZBCFCAK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347191 SCANS=4164 60.04525 1851635.625 61.849998 77173.65625 71.773392 88118.671875 83.467796 99407.101562 88.039864 33020384.0 88.050919 208895.21875 90.614464 78149.351562 91.054741 1381049.125 91.059967 109855.351562 92.549141 315887.09375 92.555313 234096.890625 95.572189 98384.765625 115.054916 340539.59375 117.057518 321315.59375 117.070023 240298.484375 118.065292 3028784.5 119.085716 592370.125 130.065491 396536.59375 131.073181 132658.09375 131.348694 113319.96875 131.585968 107304.984375 132.054245 281267.1875 132.060272 697477.875 132.064301 654727.6875 132.080765 100277512.0 132.097382 458545.90625 132.101517 768219.6875 136.111984 6679820.0 142.064896 566149.4375 143.07338 412647.8125 144.044464 304840.09375 144.072052 180062.15625 144.080658 8546773.0 146.036224 244779.640625 146.059921 41186400.0 146.096725 443836.09375 160.075638 531383.5625 170.044937 81788.421875 170.059784 2279754.25 170.568222 117040.015625 173.107483 184800.90625 188.035263 707438.5625 188.043427 633594.3125 188.070435 108911816.0 188.105728 729974.0 188.125198 168020.84375 192.08844 428852.875 192.101669 22696596.0 194.11879 220990.609375 215.680298 102526.585938 250.902039 98013.101562 277.169708 3793170.75 277.200256 135777.140625 288.659973 118457.320312 323.073334 138468.75 323.174957 40563024.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347192 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1 INCHI=InChI=1S/C20H22N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,21-22H,6,9,12-13H2,(H,23,24) INCHIAUX=KFYHOJLZBCFCAK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347192 SCANS=4165 60.045219 451725.96875 65.076622 28137.03125 68.628281 33510.28125 70.286369 31690.728516 74.494087 31468.054688 88.039864 6914785.0 91.054604 261761.28125 92.552773 84142.039062 115.054558 69069.484375 117.057602 129287.125 117.070282 70619.015625 118.065353 623912.625 118.073143 60484.824219 119.085854 74653.921875 130.064697 74729.117188 131.072952 38642.1875 132.060272 154049.390625 132.08075 21161768.0 132.096664 69573.179688 132.101547 159036.59375 136.111938 1384662.75 137.665207 39789.375 142.065216 95733.40625 143.073105 111328.601562 144.04422 75291.921875 144.072037 37755.25 144.080658 1686071.625 146.059921 8787422.0 146.096512 112920.023438 160.075134 153768.046875 170.060013 512883.09375 188.035446 173237.265625 188.042953 110617.265625 188.070404 23886632.0 188.105316 161471.453125 192.101654 5166753.0 277.142212 65719.726562 277.169922 877692.125 306.183899 127332.453125 323.174896 10094824.0 323.203888 228349.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016347193 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1 INCHI=InChI=1S/C20H22N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,21-22H,6,9,12-13H2,(H,23,24) INCHIAUX=KFYHOJLZBCFCAK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347193 SCANS=4166 53.787121 303521.5 60.045212 6319039.0 60.048149 223942.640625 68.886017 303835.59375 70.05957 306270.21875 82.973961 357514.84375 88.039818 97989768.0 91.054573 3369539.0 91.059258 355942.34375 92.553848 1423157.25 115.054649 1062598.875 117.056763 1671433.625 117.069801 699735.6875 118.065224 7212261.0 119.08564 1204725.125 120.332863 352627.125 128.026215 419563.09375 129.814972 364106.65625 130.065262 1039934.5625 132.060318 1932271.5 132.080704 298624608.0 132.097061 1077274.0 132.101547 2283165.5 136.111893 20945716.0 142.065521 1524283.125 143.07341 1385876.25 143.233032 428252.5 144.044586 1054472.625 144.080627 24250656.0 144.092316 710473.6875 146.03598 593532.6875 146.05986 113852160.0 146.096542 1582557.0 160.07547 1492340.0 170.05983 7562659.5 188.02504 929660.625 188.035339 2283061.0 188.043274 2129685.75 188.070343 345009248.0 188.098572 1579809.625 188.105865 2432887.5 188.11525 772754.75 188.13559 595704.375 192.101593 74412440.0 194.117249 1078064.625 264.739655 459405.0 277.169556 12852182.0 323.174805 125154920.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347194 PEPMASS=345.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1 INCHI=InChI=1S/C20H22N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,21-22H,6,9,12-13H2,(H,23,24) INCHIAUX=KFYHOJLZBCFCAK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347194 SCANS=4167 58.00499 1978.847656 60.945469 1919.100586 63.01017 1992.63916 68.673889 2261.999023 69.509377 2073.717285 69.535507 2488.674072 82.054123 2466.254395 88.039581 6576.64209 92.553047 3958.731445 103.066628 2020.836792 118.065002 2452.031494 132.08078 72369.617188 133.084045 29113.001953 134.087326 11574.118164 136.086838 9444.222656 143.053497 2122.136963 144.080612 5491.125977 146.059769 24312.392578 147.06311 10221.267578 148.066772 3386.779053 156.124374 2241.277588 160.111938 14551.238281 166.158981 5304.305664 167.162582 6510.522949 168.165451 5894.53418 170.093796 121266.679688 182.057419 47237.867188 188.070526 36157.238281 188.104446 24209.197266 189.07373 35099.574219 190.075974 27231.994141 210.052307 44837.4375 212.163681 2730.605713 213.167801 10926.383789 214.061859 5004.925293 214.083542 259294.046875 214.10498 5713.977051 214.176575 9483.237305 226.133774 15250.374023 240.148956 23996.878906 248.163483 2544.519043 254.164673 5336.779297 264.174377 56422.144531 264.19873 1777.631226 307.213104 5630.916016 345.156769 304496.75 345.215546 25477.078125 345.252075 30133.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016347195 PEPMASS=345.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCCc1ccccc1 INCHI=InChI=1S/C20H22N2O2/c23-20(24)19(21-12-6-9-15-7-2-1-3-8-15)13-16-14-22-18-11-5-4-10-17(16)18/h1-5,7-8,10-11,14,19,21-22H,6,9,12-13H2,(H,23,24) INCHIAUX=KFYHOJLZBCFCAK-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347195 SCANS=4168 53.012829 2088.188477 55.508621 2359.071289 64.678749 2184.327637 71.849121 2076.183105 74.052803 2310.672119 82.052696 3326.22876 88.428833 2230.110107 91.054764 22748.162109 91.327797 2433.28833 92.551598 4563.748535 95.060249 2722.691895 105.143837 2895.018311 107.060249 2785.8479 109.075783 2839.693115 119.085136 4000.001465 121.075737 5310.592285 131.042175 2773.875 136.086807 21463.111328 136.111282 3603.763672 137.995697 2412.087402 146.096588 2791.823975 149.267349 2340.905273 150.101898 3348.680176 158.093491 4456.452148 160.11171 36757.277344 164.033157 3556.811035 164.365524 2620.731934 166.04953 26762.636719 168.028687 8680.933594 170.09375 205148.28125 170.106537 2315.667725 181.060272 2773.444824 182.057541 80176.304688 182.07338 5411.103516 188.104523 45773.65625 190.158371 7489.911133 195.076279 53991.625 197.106888 2714.333496 209.107437 2909.076416 210.0327 3231.5271 210.052399 76011.015625 210.221405 12694.321289 211.122131 3373.219238 214.083481 462357.40625 226.133575 59774.023438 240.149078 71207.15625 254.164536 20673.332031 264.174225 172962.6875 299.138489 89102.46875 327.146606 6894.828613 345.156403 559805.625 345.215668 44251.203125 345.327728 4174.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016347196 PEPMASS=300.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCCc1ccccc1 INCHI=InChI=1S/C18H21NO3/c20-16-10-8-15(9-11-16)13-17(18(21)22)19-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-11,17,19-20H,4,7,12-13H2,(H,21,22) INCHIAUX=XDZJGEHTNPEYOV-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347196 SCANS=4169 65.876587 291250.84375 66.780128 340375.15625 67.927696 302292.25 75.038757 379612.28125 80.413353 351121.28125 91.049011 602313.875 91.054688 14156314.0 92.548073 409792.25 92.553123 1149148.25 93.070297 359783.1875 95.049728 1660053.5 95.95034 323929.6875 103.054527 851129.5625 107.049911 578373.5625 113.944839 364902.8125 117.069939 438936.15625 119.049263 15964296.0 119.085663 4138745.25 121.064873 26914396.0 121.077766 440486.1875 123.044113 37160580.0 133.064697 860898.875 135.067795 638541.8125 136.075882 2736588.25 136.111954 47422208.0 137.05986 787203.25 147.043869 28219152.0 147.061371 504447.1875 148.111694 371545.96875 150.091217 41351468.0 165.054443 51817460.0 176.114868 382582.09375 178.085434 2207832.5 254.098816 908164.3125 254.153488 148164928.0 260.175201 405733.46875 300.158844 197511456.0 300.228485 1048073.5 300.249481 587611.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347197 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13,15H,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=RDAWCQYQYZREFD-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347197 SCANS=4170 57.07048 5055.713867 57.12928 3978.875488 62.025299 3518.188721 71.982513 12412.644531 72.081413 17620.064453 86.015297 20065.101562 86.096992 387867.09375 86.102707 6334.621094 90.977074 10711.048828 91.054672 151654.828125 91.060204 9781.546875 92.449089 3896.341797 92.548653 12179.228516 92.554626 8693.683594 98.067833 3998.892334 99.11718 4458.182617 104.053169 10622.331055 104.992668 25761.580078 114.0914 5422.575195 119.085823 23914.378906 162.126999 4450.160156 169.02002 4080.425781 172.979584 6981.350586 188.143829 5645.494629 190.123611 17405.984375 190.158829 2671723.0 190.187332 12842.861328 190.194702 19574.941406 199.627243 4375.538574 208.115021 43661.5 233.665009 4949.052734 236.113007 19659.652344 236.164215 1535128.125 236.213608 9043.235352 243.221512 5128.763184 END IONS BEGIN IONS TITLE=CCMSLIB00016347198 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13,15H,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=RDAWCQYQYZREFD-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347198 SCANS=4171 50.8069 7072.590332 51.295391 6928.836914 52.027729 8876.219727 54.551991 8933.683594 56.049728 37359.933594 57.0583 8265.163086 57.070221 11302.233398 59.039829 10243.151367 65.076103 9054.913086 65.900749 8179.535645 70.065598 15900.550781 72.080963 36521.191406 79.278107 9414.016602 83.02137 7965.910156 83.450844 7680.106934 84.981651 7925.798828 86.096992 911461.0625 86.101791 41608.289062 86.10437 30152.357422 90.037163 21278.548828 91.054657 592555.4375 92.550453 23855.798828 101.005096 24885.373047 104.0532 713645.8125 104.059708 22470.833984 114.037354 81939.210938 117.06987 16348.626953 119.085709 77945.585938 136.111176 20916.226562 162.12764 9358.267578 174.127579 132474.9375 176.14267 12372.93457 188.142914 23583.597656 190.061691 11105.244141 190.113159 19169.488281 190.122864 51798.328125 190.130035 26592.4375 190.15889 7500091.5 190.187515 40918.65625 190.194443 50808.109375 190.204926 20872.304688 208.074493 43220.496094 208.084686 23219.554688 208.10051 96324.539062 208.115219 4870978.0 208.156189 30442.603516 218.100021 29561.039062 236.088455 29270.830078 236.110748 1773562.5 236.164246 5965386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347199 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,13,15H,6,9-10H2,1-2H3,(H,16,17) INCHIAUX=RDAWCQYQYZREFD-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch1_P1_C4.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347199 SCANS=4172 53.355789 145601.140625 59.040009 249887.859375 67.26635 147060.453125 72.081543 932081.5625 77.630836 148030.078125 80.136177 171920.21875 86.097023 19771690.0 86.102592 340592.28125 91.049782 202838.75 91.05468 8560490.0 91.05912 184905.859375 92.549744 390536.0625 92.554848 268662.59375 114.091377 283510.8125 117.481956 161150.328125 119.085617 1116055.375 183.721542 194728.046875 188.143112 452528.4375 188.342621 180699.6875 190.089691 194152.6875 190.10318 251013.84375 190.112991 336328.34375 190.123276 998954.1875 190.130219 740011.0 190.15892 162450224.0 190.187454 1071171.375 190.194366 1178290.5 190.204956 344448.34375 190.21489 230757.828125 190.236389 242529.21875 195.39682 165363.375 219.339676 193270.390625 236.114502 855370.5625 236.164322 132465640.0 236.204041 754410.375 236.213272 1024433.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016347200 PEPMASS=250.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCP(=O)(O)O INCHI=InChI=1S/C11H24NO3P/c1-10(2)5-4-6-11(3)9-12-7-8-16(13,14)15/h5,11-12H,4,6-9H2,1-3H3,(H2,13,14,15) INCHIAUX=DVBGAXOBHYIQIP-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347200 SCANS=4173 52.56514 7318.077148 55.055191 16160.224609 57.07069 30267.755859 62.538109 21531.677734 69.070633 579714.75 72.216972 8823.489258 80.6707 8089.527344 81.070557 43044.777344 81.871193 9815.046875 83.060898 24688.683594 83.086121 157120.71875 84.081017 11267.323242 92.551964 21439.689453 95.060799 25329.285156 97.005386 186192.421875 98.000526 13271.680664 98.096786 132020.96875 101.338608 9502.978516 108.021179 53016.1875 108.99929 10006.291016 109.005173 558477.5 112.0504 15635.089844 112.112183 27411.566406 120.021172 40493.746094 123.116867 182481.828125 125.132317 15133.246094 126.012352 23318.228516 126.031509 3738103.0 126.102577 16970.414062 134.090805 10832.755859 138.031265 179737.625 140.118744 14711.674805 154.146057 10534.738281 154.158844 652075.8125 168.174301 73190.632812 194.093185 53242.535156 232.14595 68456.351562 232.179962 14814.629883 250.071442 15319.931641 250.102219 73708.578125 250.113419 52846.253906 250.156296 10564897.0 250.199188 60830.476562 250.226089 404201.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347201 PEPMASS=272.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCP(=O)(O)O INCHI=InChI=1S/C11H24NO3P/c1-10(2)5-4-6-11(3)9-12-7-8-16(13,14)15/h5,11-12H,4,6-9H2,1-3H3,(H2,13,14,15) INCHIAUX=DVBGAXOBHYIQIP-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347201 SCANS=4174 67.296562 2132.109375 68.033546 5220.924805 69.067093 3232.768799 69.070641 57933.421875 81.070534 15023.469727 83.049728 8359.325195 83.086143 12686.424805 83.288361 2411.748535 84.081284 6123.14502 87.706123 2445.618164 91.688263 2357.16333 92.552559 13695.0625 95.024193 3213.118408 95.08593 3841.7229 102.055382 3161.25415 102.091843 22386.865234 104.070679 3270.63623 111.044327 82736.796875 112.050789 522743.3125 112.076187 3863.368408 114.102821 25011.291016 115.09919 3795.570312 115.106277 10465.822266 121.065178 4696.644531 123.116928 35517.574219 125.132988 3998.931396 127.114143 2613.897949 130.002975 3500.708496 130.049942 3953.768799 130.086334 52064.488281 130.986694 37299.015625 130.995499 3633.504395 137.059525 2926.040771 140.143341 17919.277344 141.127945 3598.973633 142.13118 3831.338135 143.073349 3023.803223 144.071808 10406.188477 144.080673 602310.625 145.083771 2597.635498 148.012802 6395.131836 148.096649 79485.867188 148.108078 5027.210449 161.097321 2351.205322 161.107132 119804.960938 162.054962 7990.977539 162.076706 2769.06543 162.125366 5855.975586 164.070511 7024.138672 166.023407 2930.996338 168.174973 3463.824219 169.073227 4156.8125 198.091827 4561.339844 212.201172 4147.855469 213.203857 26695.353516 216.101608 25101.074219 226.078781 1966.384766 226.096497 149426.390625 226.180481 2903.611572 226.216644 6059.439453 226.252579 3030.242188 228.19545 9522.505859 235.14502 13937.518555 237.183243 3360.480225 243.154449 5944.526855 243.658569 4059.006104 244.168884 6338.193359 248.231873 2691.255127 254.108078 5351.810547 254.127701 320776.6875 254.173828 12207.030273 254.212067 6040.973145 272.076782 15294.055664 272.138275 2285796.0 272.164368 258836.453125 272.204071 4309.974121 272.22171 162750.90625 272.252838 61450.253906 272.289307 5397.521973 290.150055 7296.960449 END IONS BEGIN IONS TITLE=CCMSLIB00016347202 PEPMASS=276.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H25NO2/c1-13(2)8-7-9-14(3)12-18-16(17(19)20)15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3,(H,19,20) INCHIAUX=BCDYLYCOVGRLDN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347202 SCANS=4175 55.05508 352070.6875 57.07077 540702.875 67.055077 259022.75 68.955482 48475.40625 69.047813 66864.289062 69.070618 10616970.0 70.065849 260986.1875 72.093277 58171.066406 79.054878 973889.25 81.070488 443424.09375 83.086143 3417487.5 84.081161 55351.394531 86.096817 68601.289062 88.614517 64792.601562 91.05497 190733.21875 92.551117 233956.125 95.049637 272376.34375 95.086037 237758.15625 97.101646 68224.9375 98.096802 203769.1875 105.070213 822869.5625 106.059593 50505.382812 106.065399 3235444.75 106.072647 137585.53125 107.043457 67656.304688 107.049408 4224904.0 109.101227 109384.390625 116.085693 72903.375 118.065331 198021.9375 120.080833 274624.71875 121.064911 261170.359375 123.045303 69367.21875 123.116928 1040636.3125 124.940353 63058.324219 125.132431 910402.3125 126.128014 106318.648438 131.086121 86301.617188 135.022629 199025.9375 135.027649 166993.375 135.035965 495238.5 135.043945 28074896.0 135.065292 159842.28125 136.075775 119652.625 137.132095 67489.679688 140.037521 1218525.0 140.048462 70522.914062 140.143127 1047782.5 141.127274 229129.859375 141.150787 525768.8125 142.158951 4228887.5 149.059738 112003.390625 152.070465 7323780.5 153.053726 94394.476562 154.147079 111019.140625 154.158676 758782.4375 157.101807 143236.609375 161.059967 71636.96875 163.076263 96009.289062 164.070312 510310.84375 174.127747 342881.65625 175.074615 146046.359375 177.091675 73912.710938 178.117737 62423.75 189.091309 150640.09375 203.106323 133822.234375 220.132645 298101.3125 230.190048 11441969.0 237.214645 118804.40625 244.189087 385175.46875 258.184113 94196.3125 258.22229 88208.765625 259.169342 364231.875 276.133362 260879.296875 276.145355 213335.859375 276.195404 41686828.0 276.267609 1298439.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347203 PEPMASS=276.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H25NO2/c1-13(2)8-7-9-14(3)12-18-16(17(19)20)15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3,(H,19,20) INCHIAUX=BCDYLYCOVGRLDN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347203 SCANS=4176 50.423809 271244.1875 55.055111 1667373.125 57.070641 2319171.75 59.325809 297530.15625 67.054962 960043.1875 67.196861 296581.8125 69.048019 436915.1875 69.07061 50228196.0 70.065826 1103833.25 77.039719 325979.25 79.054817 5960180.5 81.070557 1624151.125 83.082092 282220.9375 83.086082 15238572.0 84.08181 398588.8125 86.097427 311894.53125 91.054848 680470.75 92.549004 1561123.0 92.555298 544314.0625 95.049492 1291857.125 95.086067 875961.1875 95.76165 305260.4375 98.096832 795802.875 105.069977 497959.8125 106.065376 14416458.0 107.049423 21088996.0 109.101807 399502.375 118.065598 1375512.125 120.080612 1123414.0 123.116982 2348294.5 125.132591 3863878.75 126.127472 658475.75 135.04393 128813104.0 140.037354 3685808.5 140.143097 5117378.5 141.150787 3052628.5 142.15892 21535410.0 143.085449 354665.875 152.070465 34204708.0 152.125198 360549.6875 153.054382 543346.375 154.159195 386498.21875 157.101593 457832.3125 164.070663 2171197.5 168.487854 348146.28125 174.127243 1692406.5 194.161118 360207.4375 213.356949 446484.40625 220.132751 1662463.625 230.189987 54158760.0 258.182648 582338.25 265.956818 315851.25 276.133331 1152745.375 276.195374 194931872.0 276.217957 3571800.75 276.24292 1214452.5 276.25769 1360876.375 283.339142 390354.0 295.599976 326087.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016347204 PEPMASS=298.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H25NO2/c1-13(2)8-7-9-14(3)12-18-16(17(19)20)15-10-5-4-6-11-15/h4-6,8,10-11,14,16,18H,7,9,12H2,1-3H3,(H,19,20) INCHIAUX=BCDYLYCOVGRLDN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347204 SCANS=4177 56.804272 1858.969482 59.507099 1977.232422 66.323433 2059.903564 67.051453 2998.877686 67.055023 77812.515625 69.070419 7238.714355 81.070518 87247.5625 95.085983 121023.710938 95.092163 4787.428223 124.088257 2236.181885 128.047043 47185.859375 129.031174 27784.105469 130.976898 4984.531738 137.132446 19629.5 144.066071 2259.92627 148.512314 2186.233643 157.026001 44738.269531 160.003937 10155.405273 161.992004 5171.754395 161.997589 3982.614502 162.019348 1031862.8125 162.047089 6174.426758 164.141037 11050.570312 174.018799 4022.449707 175.036743 4737.837402 180.029678 7401.408203 203.045502 4776.382324 264.161407 4466.307129 281.134033 4495.231934 296.11673 2386.556641 298.143982 135910.625 298.177643 209920.1875 298.24118 4090.388672 298.24823 4539.098145 298.27533 10544.783203 298.310028 2023.191895 298.345184 15044.47168 END IONS BEGIN IONS TITLE=CCMSLIB00016347205 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-12(2)5-4-6-13(3)11-19-15(18(22)23)9-14-7-8-17(21)16(10-14)20(24)25/h5,7-8,10,13,15,19,21H,4,6,9,11H2,1-3H3,(H,22,23)/t13?,15-/m0/s1 INCHIAUX=AAIIULWEQWNLSR-WUJWULDRSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347205 SCANS=4178 55.055099 126088.164062 57.070759 172166.484375 67.054993 35182.960938 69.070633 3179705.5 70.065804 36674.816406 80.420677 12518.992188 81.070572 32944.851562 83.086128 916782.375 84.081253 15799.256836 87.79644 19691.871094 92.549217 22262.269531 92.554718 20536.408203 97.101151 13134.612305 115.048111 10858.702148 117.044853 23260.117188 120.05761 18727.777344 123.11657 65275.007812 125.132477 218632.375 136.039078 20575.46875 141.151382 46534.484375 142.159195 72784.054688 146.06012 12962.085938 147.067886 23129.527344 148.039597 26269.205078 152.034348 17107.777344 163.050522 16914.169922 164.034119 87469.460938 166.049561 138582.9375 168.028976 240729.609375 181.060532 2398394.0 192.029541 18812.330078 193.060654 288875.625 195.076172 174737.484375 196.206207 25888.771484 210.039398 333284.78125 210.221024 111636.210938 211.070923 121516.46875 227.042603 25916.751953 227.065948 899991.3125 227.088943 31605.175781 235.108124 17279.990234 239.065948 233725.984375 249.123306 165175.921875 264.162231 14403.693359 295.127869 70045.5 305.185394 1181991.25 313.258331 15817.600586 347.797058 12630.175781 351.190826 6474100.0 351.281647 100555.078125 351.373108 35103.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016347206 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H26N2O5/c1-12(2)5-4-6-13(3)11-19-15(18(22)23)9-14-7-8-17(21)16(10-14)20(24)25/h5,7-8,10,13,15,19,21H,4,6,9,11H2,1-3H3,(H,22,23)/t13?,15-/m0/s1 INCHIAUX=AAIIULWEQWNLSR-WUJWULDRSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347206 SCANS=4179 50.198589 57532.910156 55.055092 774864.4375 57.07069 887756.625 57.70015 71421.828125 60.542919 69180.023438 65.911583 59465.210938 66.896431 58610.402344 66.90052 70360.210938 67.055054 87445.84375 69.070618 17491754.0 70.065819 191929.375 74.694672 68210.617188 81.070511 209474.71875 83.08609 5019507.5 87.796692 107377.328125 92.549133 96939.164062 92.55426 115688.132812 95.996567 72543.0 123.116959 399837.3125 125.132477 1255844.375 133.05162 122621.28125 141.150925 297351.96875 142.15892 245333.921875 143.227036 76528.476562 147.056122 69099.296875 147.067673 93971.0625 152.034348 76265.234375 159.84938 76162.320312 164.034103 558120.8125 166.049957 602785.125 168.028915 1186872.5 181.060471 13007565.0 193.060638 1504616.625 195.076019 904165.4375 210.03952 1852926.5 210.221466 303801.8125 211.070908 471969.03125 227.042816 118679.640625 227.065826 4438630.0 235.10556 80971.53125 235.500107 81659.398438 239.065689 1250139.25 249.12326 1087495.375 295.128418 333925.0 305.185394 6661065.0 305.211212 123853.453125 305.221283 142055.90625 351.100037 194520.46875 351.190704 33308990.0 351.279236 344315.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016347207 PEPMASS=315.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)CCC=C(C)C)c2c1 INCHI=InChI=1S/C20H30N2O/c1-15(2)6-5-7-16(3)13-21-11-10-17-14-22-20-9-8-18(23-4)12-19(17)20/h6,8-9,12,14,16,21-22H,5,7,10-11,13H2,1-4H3 INCHIAUX=FGQSDEVYFNDJLU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347207 SCANS=4180 57.070572 461569.0625 57.727261 134986.015625 62.407749 131254.1875 69.070618 873781.125 76.000107 125100.492188 81.065979 218895.015625 81.070473 2962183.75 83.086128 380303.96875 84.081223 444632.625 92.552437 526050.125 95.086037 1279573.25 98.096764 3034563.75 112.112267 1494417.0 114.016823 138464.296875 121.101227 175642.328125 123.116867 17327098.0 130.065475 406991.65625 131.073135 524232.0625 133.051971 174059.6875 137.13266 480724.65625 142.06514 255814.90625 142.159119 337473.15625 143.073242 1047683.5 144.08046 1068224.75 146.096832 173786.828125 147.067841 231060.390625 148.075439 3926333.0 154.132919 627767.8125 154.158813 88744944.0 154.179703 414795.0625 154.184875 622699.75 159.067688 4208150.5 160.075226 173264.078125 162.054657 283384.15625 162.09108 24708318.0 168.173676 248409.921875 174.059906 1319507.875 174.091171 201132000.0 174.12291 1286992.0 174.139664 224435.6875 184.206253 489007.1875 315.242523 36157720.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347208 PEPMASS=315.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)CCC=C(C)C)c2c1 INCHI=InChI=1S/C20H30N2O/c1-15(2)6-5-7-16(3)13-21-11-10-17-14-22-20-9-8-18(23-4)12-19(17)20/h6,8-9,12,14,16,21-22H,5,7,10-11,13H2,1-4H3 INCHIAUX=FGQSDEVYFNDJLU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347208 SCANS=4181 53.697701 2562.391846 57.070679 4416.998047 57.71011 2777.721436 60.55431 2538.039062 60.938148 2646.255127 64.551933 2853.204346 69.070587 10473.698242 71.982742 4799.693848 81.070557 32544.841797 83.086273 3204.922119 84.081482 5504.923828 92.552063 4937.015137 95.086098 13705.725586 97.554802 2948.459961 98.096977 32712.705078 112.112488 23570.833984 123.116966 183012.171875 125.132111 4403.018555 125.936577 9853.713867 130.065262 5702.029785 131.072845 6237.505859 137.13205 6070.863281 140.037064 4122.712402 142.158707 4219.836914 143.073181 12787.649414 144.080963 15859.75293 148.07547 44739.660156 152.959061 7425.054199 154.132675 8481.105469 154.158905 1012478.125 159.067657 68928.257812 160.076187 14922.374023 162.018768 6822.105957 162.054764 6715.19873 162.091217 268927.03125 162.105225 7156.477539 168.174515 16212.674805 174.06041 12962.855469 174.091248 2243993.0 174.115601 9952.503906 174.122772 15499.183594 176.034988 67001.8125 182.803741 6084.087402 183.938202 7810.441895 183.9478 9569.411133 183.967117 53202.097656 183.975037 37571.367188 184.001373 7543733.0 184.028519 44311.601562 184.035355 49764.570312 184.045792 19329.451172 184.205276 7771.125488 185.004242 98059.171875 185.210358 4881.241211 185.996994 8452.460938 202.012405 40974.246094 225.027893 24125.208984 232.995224 7192.818359 247.026779 6846.226074 247.108719 4112.392578 251.962219 5964.397461 251.98877 125092.117188 277.933899 3539.262939 300.98172 22649.453125 315.242615 778749.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347209 PEPMASS=315.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)CCC=C(C)C)c2c1 INCHI=InChI=1S/C20H30N2O/c1-15(2)6-5-7-16(3)13-21-11-10-17-14-22-20-9-8-18(23-4)12-19(17)20/h6,8-9,12,14,16,21-22H,5,7,10-11,13H2,1-4H3 INCHIAUX=FGQSDEVYFNDJLU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347209 SCANS=4182 50.057529 1871.59436 57.070641 2519.360596 69.070419 5972.368164 70.288094 2464.599854 71.70137 2151.362305 78.315689 2338.788574 81.070473 12032.073242 83.085579 2510.398193 92.548317 2973.573242 92.553261 3007.83374 93.070686 3048.741943 95.085716 7677.540039 98.096603 10111.40918 105.069557 3251.470947 108.549026 2381.14209 109.101486 5415.072754 112.112328 4415.699219 119.085373 4917.187012 121.10096 7398.761719 121.658546 2255.315186 123.080231 3285.422852 123.116814 71206.90625 123.125801 3323.83667 124.838417 2394.290527 125.096878 2380.786377 130.352539 2279.947998 133.100739 4959.283203 135.080231 3626.015869 135.116425 2981.187012 137.132889 2930.474121 138.342072 2797.487793 143.073074 5735.402832 144.080612 15825.773438 145.101471 3603.768799 147.116211 2555.618652 148.075302 26564.753906 149.059784 4171.728027 154.158798 586920.1875 154.18483 3833.6604 157.101318 4808.036621 158.15361 30586.732422 159.067764 16943.419922 160.075516 5069.595215 161.095642 4131.486816 161.131775 5991.140137 162.054916 14256.686523 162.091095 139032.03125 168.174545 7992.120117 171.117615 3845.026123 174.060425 7013.293457 174.091125 1103135.75 184.205658 11915.304688 205.158752 8282.927734 213.128021 2766.974854 213.164169 2650.607178 227.143204 4060.696045 235.16951 3045.113525 279.22998 3928.892578 280.238251 2775.147949 283.204956 15690.229492 293.909119 3000.026611 297.233643 4054.413574 315.241913 512894.0 315.3414 3566.027832 END IONS BEGIN IONS TITLE=CCMSLIB00016347210 PEPMASS=315.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)CCC=C(C)C)c2c1 INCHI=InChI=1S/C20H30N2O/c1-15(2)6-5-7-16(3)13-21-11-10-17-14-22-20-9-8-18(23-4)12-19(17)20/h6,8-9,12,14,16,21-22H,5,7,10-11,13H2,1-4H3 INCHIAUX=FGQSDEVYFNDJLU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347210 SCANS=4183 78.525093 2148.888916 81.070183 2218.250244 92.549187 7847.525391 92.555496 3117.109131 95.08609 2478.013672 96.318863 2063.823242 98.096832 3603.335693 103.316116 2214.922607 121.221771 1909.073853 123.116882 23826.558594 128.661575 2278.694336 144.080643 3252.270264 148.075638 6768.791992 154.158752 172120.625 159.067444 3590.601074 160.075089 5031.231445 162.054825 3009.380371 162.091171 42799.253906 168.174164 8671.484375 174.091141 336665.5625 184.205704 2620.484131 298.265137 2332.141846 315.242157 100590.101562 315.301178 2532.756592 END IONS BEGIN IONS TITLE=CCMSLIB00016347211 PEPMASS=255.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(=N)NCCCCN INCHI=InChI=1S/C14H30N4/c1-12(2)7-6-8-13(3)11-18-14(16)17-10-5-4-9-15/h7,13H,4-6,8-11,15H2,1-3H3,(H3,16,17,18) INCHIAUX=JUKKOFSIJCPBRW-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347211 SCANS=4184 50.996101 2814.074707 55.02993 3178.187744 55.055321 4852.078613 57.070789 5830.869629 60.05645 26785.820312 63.81263 4299.295898 66.005341 3298.073486 66.01815 2987.938721 69.067253 3906.719238 69.070587 120363.328125 70.06601 9482.509766 70.462387 3384.409424 72.081497 310332.46875 83.086052 40497.917969 84.081612 14244.84668 92.549339 9320.010742 92.55471 7154.295898 97.070007 4988.292969 97.076477 128686.679688 114.086403 17988.902344 114.102814 2478459.25 114.115623 9112.760742 114.119476 16917.646484 114.124237 6324.647461 124.087578 5114.691895 125.132652 4470.966309 134.032425 31972.699219 140.142593 16901.007812 166.007843 3708.554932 177.1035 4267.247559 193.097748 5050.491211 196.157776 6964.849121 196.16864 24468.822266 196.176132 23927.150391 196.205826 3302818.0 196.235825 15143.947266 196.243362 21911.919922 196.25412 8996.385742 196.286026 5248.61084 197.087143 4151.795898 204.586609 4607.905762 213.232513 6640.658203 214.066147 3964.485596 237.214172 11406.792969 237.249466 11948.719727 238.227493 50008.675781 255.145752 16023.852539 255.197632 16250.739258 255.253876 2105596.0 255.308884 13497.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016347212 PEPMASS=255.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCCNC(=N)N INCHI=InChI=1S/C14H30N4/c1-12(2)7-6-8-13(3)11-17-9-4-5-10-18-14(15)16/h7,13,17H,4-6,8-11H2,1-3H3,(H4,15,16,18) INCHIAUX=NSXXHKZDCCJFRJ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347212 SCANS=4185 50.996101 2814.074707 55.02993 3178.187744 55.055321 4852.078613 57.070789 5830.869629 60.05645 26785.820312 63.81263 4299.295898 66.005341 3298.073486 66.01815 2987.938721 69.067253 3906.719238 69.070587 120363.328125 70.06601 9482.509766 70.462387 3384.409424 72.081497 310332.46875 83.086052 40497.917969 84.081612 14244.84668 92.549339 9320.010742 92.55471 7154.295898 97.070007 4988.292969 97.076477 128686.679688 114.086403 17988.902344 114.102814 2478459.25 114.115623 9112.760742 114.119476 16917.646484 114.124237 6324.647461 124.087578 5114.691895 125.132652 4470.966309 134.032425 31972.699219 140.142593 16901.007812 166.007843 3708.554932 177.1035 4267.247559 193.097748 5050.491211 196.157776 6964.849121 196.16864 24468.822266 196.176132 23927.150391 196.205826 3302818.0 196.235825 15143.947266 196.243362 21911.919922 196.25412 8996.385742 196.286026 5248.61084 197.087143 4151.795898 204.586609 4607.905762 213.232513 6640.658203 214.066147 3964.485596 237.214172 11406.792969 237.249466 11948.719727 238.227493 50008.675781 255.145752 16023.852539 255.197632 16250.739258 255.253876 2105596.0 255.308884 13497.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016347213 PEPMASS=301.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C14H28N4O3/c1-10(2)5-4-6-11(3)9-17-12(13(19)20)7-8-21-18-14(15)16/h5,11-12,17H,4,6-9H2,1-3H3,(H,19,20)(H4,15,16,18)/t11?,12-/m0/s1 INCHIAUX=GCSTXCOPRPVZKW-KIYNQFGBSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347213 SCANS=4186 53.774342 9752.129883 55.05304 10970.65625 55.055359 30005.970703 56.05035 117719.289062 57.070671 55741.984375 58.04068 145024.40625 58.065891 18102.216797 60.054062 11915.057617 60.05648 121880.101562 67.054916 21938.816406 68.050369 16480.919922 69.067467 15345.238281 69.07058 597369.1875 69.074379 21579.814453 70.065933 57084.292969 71.533493 10694.859375 72.04509 1345519.375 72.048302 11763.448242 74.024277 14837.447266 74.060753 157687.796875 75.043579 16246.147461 75.304497 26024.347656 76.046799 26772.902344 76.051193 843386.5 76.05468 15093.880859 81.070412 149341.625 83.086067 185658.203125 84.056328 15107.136719 84.081329 25037.376953 85.064133 11145.37207 88.039803 51755.414062 92.547997 23382.09375 92.553391 28820.693359 93.070267 18405.695312 95.085876 50258.9375 96.081123 12065.819336 98.096733 102100.179688 102.048859 18398.833984 102.055229 227264.9375 102.062019 10352.572266 106.061462 33993.0 107.085663 38540.277344 110.096718 44684.128906 113.03479 12087.96582 114.054893 67856.453125 114.066521 12490.868164 116.045883 10470.258789 116.073372 22896.400391 116.081978 972521.125 118.050003 10427410.0 118.063667 59505.460938 118.067497 56416.734375 120.065964 24676.490234 121.101418 25734.283203 123.109772 9692.569336 123.116829 499861.1875 124.111931 109011.03125 125.132507 57962.148438 126.128067 16998.091797 130.049789 41015.078125 131.092545 20231.5 132.066513 14231.899414 132.076508 50338.542969 135.11554 10722.732422 138.127548 37911.253906 142.060944 38300.636719 142.086136 29421.867188 142.15892 39725.082031 144.113129 46105.503906 152.143326 26238.478516 154.158752 157151.4375 159.087769 20982.892578 160.014526 11218.603516 160.019623 21250.75 160.043594 175715.90625 160.050003 115179.0625 160.071457 25645854.0 160.099045 152235.796875 160.115295 38349.640625 163.147324 23472.203125 170.116913 21815.439453 172.096359 99500.570312 177.098007 194811.671875 180.131989 27902.962891 180.141479 99021.609375 180.14798 72239.515625 180.174393 12442819.0 180.200775 67762.320312 180.207321 86464.0625 180.216843 29352.525391 180.226532 20108.646484 182.190521 66087.507812 186.30719 12128.332031 196.16951 18257.136719 198.148926 50153.058594 198.184235 65807.859375 198.222183 16778.544922 226.179718 2470244.0 242.174469 233897.859375 244.190765 62837.074219 255.217468 63832.898438 257.233124 31287.373047 259.201721 35746.128906 283.212799 43745.15625 284.203247 13353.15918 301.151306 67332.101562 301.2229 10991131.0 301.249481 213095.296875 301.294495 71160.53125 301.333649 25998.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016347214 PEPMASS=301.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H28N4O3/c1-10(2)5-4-6-11(3)9-17-14(16)18-21-8-7-12(15)13(19)20/h5,11-12H,4,6-9,15H2,1-3H3,(H,19,20)(H3,16,17,18)/t11?,12-/m0/s1 INCHIAUX=BCWZHDGVIKRIDZ-KIYNQFGBSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347214 SCANS=4187 53.774342 9752.129883 55.05304 10970.65625 55.055359 30005.970703 56.05035 117719.289062 57.070671 55741.984375 58.04068 145024.40625 58.065891 18102.216797 60.054062 11915.057617 60.05648 121880.101562 67.054916 21938.816406 68.050369 16480.919922 69.067467 15345.238281 69.07058 597369.1875 69.074379 21579.814453 70.065933 57084.292969 71.533493 10694.859375 72.04509 1345519.375 72.048302 11763.448242 74.024277 14837.447266 74.060753 157687.796875 75.043579 16246.147461 75.304497 26024.347656 76.046799 26772.902344 76.051193 843386.5 76.05468 15093.880859 81.070412 149341.625 83.086067 185658.203125 84.056328 15107.136719 84.081329 25037.376953 85.064133 11145.37207 88.039803 51755.414062 92.547997 23382.09375 92.553391 28820.693359 93.070267 18405.695312 95.085876 50258.9375 96.081123 12065.819336 98.096733 102100.179688 102.048859 18398.833984 102.055229 227264.9375 102.062019 10352.572266 106.061462 33993.0 107.085663 38540.277344 110.096718 44684.128906 113.03479 12087.96582 114.054893 67856.453125 114.066521 12490.868164 116.045883 10470.258789 116.073372 22896.400391 116.081978 972521.125 118.050003 10427410.0 118.063667 59505.460938 118.067497 56416.734375 120.065964 24676.490234 121.101418 25734.283203 123.109772 9692.569336 123.116829 499861.1875 124.111931 109011.03125 125.132507 57962.148438 126.128067 16998.091797 130.049789 41015.078125 131.092545 20231.5 132.066513 14231.899414 132.076508 50338.542969 135.11554 10722.732422 138.127548 37911.253906 142.060944 38300.636719 142.086136 29421.867188 142.15892 39725.082031 144.113129 46105.503906 152.143326 26238.478516 154.158752 157151.4375 159.087769 20982.892578 160.014526 11218.603516 160.019623 21250.75 160.043594 175715.90625 160.050003 115179.0625 160.071457 25645854.0 160.099045 152235.796875 160.115295 38349.640625 163.147324 23472.203125 170.116913 21815.439453 172.096359 99500.570312 177.098007 194811.671875 180.131989 27902.962891 180.141479 99021.609375 180.14798 72239.515625 180.174393 12442819.0 180.200775 67762.320312 180.207321 86464.0625 180.216843 29352.525391 180.226532 20108.646484 182.190521 66087.507812 186.30719 12128.332031 196.16951 18257.136719 198.148926 50153.058594 198.184235 65807.859375 198.222183 16778.544922 226.179718 2470244.0 242.174469 233897.859375 244.190765 62837.074219 255.217468 63832.898438 257.233124 31287.373047 259.201721 35746.128906 283.212799 43745.15625 284.203247 13353.15918 301.151306 67332.101562 301.2229 10991131.0 301.249481 213095.296875 301.294495 71160.53125 301.333649 25998.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016347215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H27NO2/c1-13(2)5-4-6-14(3)12-18-10-9-15-7-8-16(19)17(20)11-15/h5,7-8,11,14,18-20H,4,6,9-10,12H2,1-3H3 INCHIAUX=FVLKKDOSERAWCX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347215 SCANS=4188 55.055092 439216.4375 57.070629 713162.5 65.039543 192453.3125 67.054817 229386.953125 68.524223 157186.1875 69.067734 304227.6875 69.070618 11027890.0 69.551712 342302.75 81.070534 489420.59375 83.086082 4077068.75 91.049026 259279.203125 91.054718 4384505.0 91.108002 160498.9375 92.54895 346527.25 92.554359 359261.28125 93.53907 150189.28125 95.085777 210896.0 97.101601 221086.828125 98.097031 646310.4375 101.306793 152581.71875 109.065109 399926.71875 112.112846 187737.59375 119.040627 263282.28125 119.049294 5269206.5 119.057327 375199.90625 123.116867 2206304.0 124.409828 193885.25 125.132431 1647597.5 137.03775 920217.8125 137.059601 129827296.0 137.094086 274158.4375 140.037384 2223099.5 142.158951 18958708.0 152.037537 892025.0 152.071579 207302.375 154.086029 3923443.0 154.158844 9911381.0 154.17186 299852.1875 156.335632 173669.984375 166.085785 543916.75 221.121094 171222.109375 222.148102 296524.5 232.205093 168375.84375 237.421555 203289.46875 260.199371 409225.4375 278.146729 1077424.25 278.158234 486738.03125 278.183411 5107230.5 278.210907 169454368.0 278.274353 1011013.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H27NO2/c1-13(2)5-4-6-14(3)12-18-10-9-15-7-8-16(19)17(20)11-15/h5,7-8,11,14,18-20H,4,6,9-10,12H2,1-3H3 INCHIAUX=FVLKKDOSERAWCX-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347216 SCANS=4189 52.753971 40126.121094 52.79063 33155.152344 55.055229 43038.0 57.070629 192144.4375 66.648567 39462.453125 67.055008 60627.4375 69.070602 2555306.25 69.074432 100136.054688 69.551582 94206.453125 76.57563 44261.847656 78.964409 41299.898438 81.070488 84569.71875 83.086113 862031.25 86.096802 44554.4375 91.054703 1063994.25 92.548531 103446.21875 92.55452 102451.210938 93.853416 42548.0 98.096939 109564.492188 109.065041 180416.5 110.487343 41576.699219 119.049271 1490616.625 119.057419 94004.632812 123.116951 527896.5 125.059273 55380.589844 125.132767 356610.59375 135.044174 78139.6875 136.047333 89579.125 137.018326 50129.808594 137.038177 168354.734375 137.05957 30485018.0 137.087372 68720.359375 137.105957 72818.046875 142.15892 4014820.25 151.038513 46455.535156 152.07048 79020.273438 154.086044 819333.0 154.145737 85082.421875 154.158798 2208048.0 166.085907 99096.226562 222.148865 67417.851562 232.196396 67544.945312 257.795105 45603.058594 278.148499 207784.140625 278.162201 212136.375 278.210968 37131956.0 278.261749 139543.6875 278.275482 235479.125 278.291504 72243.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016347217 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCC(=O)O INCHI=InChI=1S/C13H25NO2/c1-11(2)6-4-7-12(3)10-14-9-5-8-13(15)16/h6,12,14H,4-5,7-10H2,1-3H3,(H,15,16) INCHIAUX=QKVPXVZDXKXPLE-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347217 SCANS=4190 50.064949 233080.953125 52.277821 228155.546875 53.203972 255682.921875 55.05508 1423455.0 57.047958 799004.5 57.070721 2062796.125 64.681396 290250.53125 67.055054 337679.375 69.034286 869961.375 69.070633 44126528.0 69.89418 241925.0625 70.065826 489475.5625 83.081146 612351.3125 83.086128 11672086.0 86.05529 482240.6875 86.060593 11283377.0 86.097107 372411.84375 87.036842 417793.3125 87.044609 29021646.0 92.550369 761828.5 98.060478 19154646.0 104.070938 16783992.0 110.58593 292435.84375 112.075638 715892.5625 116.070587 2095058.125 125.132538 2487328.75 126.091057 600231.75 130.382355 275906.59375 142.158936 9185978.0 144.102539 285366.09375 154.121262 302569.40625 172.13266 1605467.0 210.184647 1333849.125 228.148331 2027178.125 228.157867 1540709.125 228.195587 335718752.0 228.212799 6181806.0 228.231827 2101505.5 228.242584 2280278.5 228.256058 1015869.1875 228.282761 390684.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016347218 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCC(=O)O INCHI=InChI=1S/C13H25NO2/c1-11(2)6-4-7-12(3)10-14-9-5-8-13(15)16/h6,12,14H,4-5,7-10H2,1-3H3,(H,15,16) INCHIAUX=QKVPXVZDXKXPLE-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347218 SCANS=4191 54.974239 15836.944336 55.055191 80937.734375 55.850601 18579.457031 57.047859 64425.800781 57.070759 165612.84375 64.359657 16163.606445 67.055092 28705.431641 69.034409 35825.765625 69.06778 66146.148438 69.070587 2953945.25 70.065903 23442.744141 72.029984 16362.831055 72.960907 21039.267578 75.946083 17227.890625 76.074303 22026.980469 77.362427 18817.414062 78.398743 17226.078125 78.952507 18614.072266 83.082123 13839.5 83.086098 874427.5 86.055206 46204.640625 86.060562 839479.875 86.096977 30117.480469 87.040398 31001.943359 87.044563 1921781.625 92.552353 123549.335938 94.461449 16907.892578 98.060387 1249526.5 98.107132 21025.425781 100.874313 19683.658203 104.0709 1198290.25 104.486816 17934.21875 108.856857 19769.099609 112.075844 34757.335938 114.040863 21447.548828 116.070641 96434.742188 125.132584 212502.125 126.091339 21567.728516 127.123489 19094.859375 140.106476 48097.582031 142.159027 682282.6875 172.133163 92050.398438 182.190887 29475.304688 210.185837 102053.0 228.135712 57808.34375 228.148727 192989.6875 228.15834 185691.875 228.195465 26193824.0 228.232803 84850.007812 228.24295 176387.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016347219 PEPMASS=236.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H25N3/c1-12(2)5-4-6-13(3)9-15-8-7-14-10-16-11-17-14/h5,10-11,13,15H,4,6-9H2,1-3H3,(H,16,17) INCHIAUX=VPZRXEUYPWWDTA-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347219 SCANS=4192 51.654049 209520.015625 57.070629 431221.375 59.051861 636456.3125 69.070587 4218466.5 73.150269 202190.0 76.069153 209684.390625 81.070557 971160.4375 82.053833 489478.59375 83.060951 33336042.0 83.086037 1306102.25 92.5485 938142.5625 92.555038 732305.5625 93.639862 247081.625 95.060806 17372078.0 95.085983 281911.59375 97.799171 195529.328125 98.096863 1138749.25 106.938202 212137.8125 110.071648 444159.875 112.087173 17377644.0 112.112297 958001.5 113.797684 221943.109375 123.116859 5760156.0 124.087181 541529.1875 135.962463 302112.75 138.618698 233902.4375 142.158646 1815057.125 154.145844 424884.875 154.158844 17501188.0 154.171753 447210.59375 154.177887 290159.9375 155.061874 251006.765625 234.195969 1249016.875 236.106476 292624.375 236.147949 636554.3125 236.162354 2143976.25 236.172165 1619640.875 236.211761 277879840.0 236.251358 1674942.0 236.261002 1997216.875 236.275101 671635.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347220 PEPMASS=236.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H25N3/c1-12(2)5-4-6-13(3)9-15-8-7-14-10-16-11-17-14/h5,10-11,13,15H,4,6-9H2,1-3H3,(H,16,17) INCHIAUX=VPZRXEUYPWWDTA-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347220 SCANS=4193 57.070801 812705.8125 59.052139 994061.125 63.250221 434054.1875 67.44548 363312.1875 69.07058 6644653.0 69.07399 590737.0625 75.832603 346482.65625 75.897163 341741.03125 81.070557 1392471.375 82.053902 555315.1875 83.060944 55168980.0 83.086037 1903826.0 84.046516 399605.0 87.084358 452480.125 92.551613 2811474.5 95.055809 391527.3125 95.060783 29526026.0 95.086227 879786.0 98.096764 2532170.75 110.071663 1075013.875 112.087158 27910706.0 112.112267 1277482.625 123.11689 10812225.0 124.087242 803957.8125 125.132317 456191.6875 142.159073 3531418.0 154.145905 808160.3125 154.158783 29486968.0 154.172012 576346.875 234.196136 2576333.25 236.148315 1138188.0 236.162582 3200936.25 236.172134 2721434.25 236.211716 435927328.0 236.25119 2456663.25 236.261185 3163082.0 236.275345 900355.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347221 PEPMASS=236.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H25N3/c1-12(2)5-4-6-13(3)9-15-8-7-14-10-16-11-17-14/h5,10-11,13,15H,4,6-9H2,1-3H3,(H,16,17) INCHIAUX=VPZRXEUYPWWDTA-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347221 SCANS=4194 57.07069 509235.03125 59.051929 906505.5625 59.181259 253499.015625 68.049957 305630.8125 69.070587 6693102.0 81.070503 1442332.625 82.049843 278304.0 82.054131 803439.125 83.060944 51196172.0 83.086052 1947245.375 92.547829 334929.8125 92.552971 925052.875 95.060791 28808054.0 95.069611 415698.96875 95.08593 488735.53125 98.096901 1873904.625 98.102371 357798.5 110.071503 514915.75 112.087143 27006084.0 112.112473 1085393.25 123.116867 9642491.0 124.087044 541276.5 125.132477 419606.5625 130.124008 269682.46875 137.132111 453206.375 142.15892 3502095.5 154.158783 30850358.0 180.149948 385517.0625 234.195343 2131790.5 236.148224 1021146.6875 236.162613 2649040.25 236.172516 2718009.5 236.2117 369402176.0 236.251678 1657499.25 236.261337 2724896.25 236.275543 750895.4375 244.727524 356861.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016347222 PEPMASS=236.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H25N3/c1-12(2)5-4-6-13(3)9-15-8-7-14-10-16-11-17-14/h5,10-11,13,15H,4,6-9H2,1-3H3,(H,16,17) INCHIAUX=VPZRXEUYPWWDTA-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347222 SCANS=4195 51.337521 254590.609375 52.888199 224956.453125 55.477009 268932.6875 59.052052 311627.65625 67.241867 293185.28125 69.07058 4034383.25 81.070267 1134550.0 82.053436 571560.5 83.060951 32429300.0 83.065407 507359.625 83.067703 335343.125 83.068649 414628.0 83.085991 839802.3125 92.5495 443067.0 95.060799 17471574.0 95.08564 700483.8125 95.200951 370586.3125 98.096588 1143865.25 98.644409 286343.5625 105.215149 280845.125 110.071342 509310.03125 112.087143 15725307.0 112.112259 637506.5 115.965019 270433.03125 123.116943 5575014.5 134.883209 304874.03125 137.131851 346681.5625 142.158905 1468857.375 154.146027 490678.0 154.158813 19597722.0 154.171753 475063.0625 178.714645 267978.53125 191.7845 291249.0625 234.195374 1377670.625 236.134689 504264.53125 236.16243 1987834.875 236.172012 1375103.875 236.211746 250089952.0 236.251358 1296542.5 236.261154 1922637.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347223 PEPMASS=313.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-12(2)7-6-8-13(3)11-20-16(18)19-10-5-4-9-14(17)15(21)22/h7,13-14H,4-6,8-11,17H2,1-3H3,(H,21,22)(H3,18,19,20)/t13?,14-/m0/s1 INCHIAUX=MYEHMJLSVBUWOA-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347223 SCANS=4196 55.055309 7799.850586 56.050419 7131.820312 56.513031 2755.996826 57.070679 12959.246094 58.04076 7646.115723 60.056419 37604.292969 67.054962 17010.673828 69.06765 5608.588379 69.070633 223349.09375 69.076347 4764.068848 70.065933 5476.243652 71.049881 3820.898926 73.064407 6730.474121 76.051392 7609.821777 78.313171 13653.597656 81.07045 20954.595703 83.086098 72401.007812 84.081337 954179.75 85.065338 28379.800781 86.052673 4963.685059 86.096962 346061.6875 86.102386 9450.428711 92.550751 14134.632812 95.08596 12514.75293 96.081238 3783.190186 97.076576 5868.265625 98.096771 10608.626953 99.092018 65637.867188 102.091621 12736.188477 104.062859 26432.076172 109.076088 6517.269043 111.091927 91427.25 112.068031 7126.252441 112.075943 152907.421875 113.060951 3899.467285 114.091698 11949.227539 114.102921 11841.55957 116.082298 6707.398926 121.101334 3811.969971 123.116653 30813.388672 124.078987 4041.592529 124.086891 22048.058594 124.120323 14832.057617 125.090202 8940.499023 125.132607 13571.499023 126.102623 351636.09375 127.086639 237766.625 128.070419 5456.033203 128.118225 645911.5 129.102173 91327.664062 130.086243 233045.515625 136.086731 41777.875 137.059921 5371.452148 137.07074 9331.675781 138.020782 4610.69873 138.063248 9892.985352 140.037506 6740.726074 141.127502 26578.142578 142.086304 8295.121094 142.130844 37279.582031 142.158859 53017.582031 143.755447 3597.490479 144.082611 9824.069336 144.089584 22983.447266 144.09436 17784.482422 144.113022 3002049.75 144.131989 14929.6875 144.136566 20307.833984 144.143524 8495.808594 152.143906 5521.165527 154.09729 149712.921875 154.110123 5565.450195 154.159027 12474.641602 155.08075 19149.751953 160.072235 11546.15332 160.108383 5539.925293 170.171799 3653.000977 172.096054 5081.79248 172.10788 268496.09375 174.888657 4323.806641 177.098267 15042.084961 180.174423 376439.6875 181.177643 11365.092773 186.123474 5974.668945 188.126984 5617.665527 189.135056 5021.614258 201.372879 4219.211426 208.186554 28684.464844 208.205521 175212.46875 210.180466 5954.871582 210.186951 4564.280273 210.221344 591446.5 214.287354 4004.551758 218.189453 3798.106201 225.2323 13609.99707 226.179703 13128.685547 226.216293 9845.628906 227.247986 17151.494141 235.215714 34313.78125 236.180038 7445.385742 236.200989 20604.039062 250.227142 80153.734375 251.211716 7313.648438 252.243195 137315.5 253.199829 8954.80957 253.227005 443585.21875 254.211121 406010.59375 254.23909 8304.796875 257.231445 4715.928223 263.150909 27636.183594 269.26944 183845.390625 271.238037 47659.179688 272.128296 25880.126953 277.237122 22454.351562 280.1586 7918.208496 281.160583 82284.632812 281.239685 4826.486816 295.209656 17610.6875 295.249176 31104.628906 296.201355 8870.070312 296.232727 245869.890625 311.187439 7691.726074 311.224426 191548.890625 313.119568 6209.371094 313.183929 37053.707031 313.198212 24568.591797 313.259338 6153810.5 313.319519 31644.421875 313.33493 43107.164062 313.356537 17135.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016347224 PEPMASS=335.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-12(2)7-6-8-13(3)11-20-16(18)19-10-5-4-9-14(17)15(21)22/h7,13-14H,4-6,8-11,17H2,1-3H3,(H,21,22)(H3,18,19,20)/t13?,14-/m0/s1 INCHIAUX=MYEHMJLSVBUWOA-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347224 SCANS=4197 60.05621 2343.0625 62.939079 1902.013184 66.112541 2020.958252 79.737419 2049.404053 83.809502 5170.478516 88.661407 2508.763916 90.694878 2175.541016 92.550621 4654.900879 105.313316 2217.665039 106.062897 6123.628418 123.116913 2676.055176 149.068253 12261.233398 150.100143 5705.566406 150.408859 2537.883789 152.067764 2400.813477 160.075363 12289.380859 166.09491 165090.015625 170.153442 3741.243408 174.091064 5874.591797 175.094757 6674.996094 176.079178 163146.859375 177.06308 3744.393799 194.089981 10700.770508 204.967087 2402.549316 211.115051 3004.771973 247.214127 4618.374023 274.085358 14745.571289 275.208923 8031.194336 276.192871 37207.144531 289.235504 40219.363281 291.251831 8957.229492 293.220367 17187.103516 294.109772 11982.043945 294.14209 4793.929199 299.218018 5471.191895 317.231445 37015.351562 318.093079 82063.15625 318.214752 31381.582031 335.079529 5002.063965 335.240967 1023185.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347225 PEPMASS=313.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-12(2)7-6-8-13(3)11-20-14(15(21)22)9-4-5-10-19-16(17)18/h7,13-14,20H,4-6,8-11H2,1-3H3,(H,21,22)(H4,17,18,19)/t13?,14-/m0/s1 INCHIAUX=JMVZSTJBIHKINT-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347225 SCANS=4198 55.055309 7799.850586 56.050419 7131.820312 56.513031 2755.996826 57.070679 12959.246094 58.04076 7646.115723 60.056419 37604.292969 67.054962 17010.673828 69.06765 5608.588379 69.070633 223349.09375 69.076347 4764.068848 70.065933 5476.243652 71.049881 3820.898926 73.064407 6730.474121 76.051392 7609.821777 78.313171 13653.597656 81.07045 20954.595703 83.086098 72401.007812 84.081337 954179.75 85.065338 28379.800781 86.052673 4963.685059 86.096962 346061.6875 86.102386 9450.428711 92.550751 14134.632812 95.08596 12514.75293 96.081238 3783.190186 97.076576 5868.265625 98.096771 10608.626953 99.092018 65637.867188 102.091621 12736.188477 104.062859 26432.076172 109.076088 6517.269043 111.091927 91427.25 112.068031 7126.252441 112.075943 152907.421875 113.060951 3899.467285 114.091698 11949.227539 114.102921 11841.55957 116.082298 6707.398926 121.101334 3811.969971 123.116653 30813.388672 124.078987 4041.592529 124.086891 22048.058594 124.120323 14832.057617 125.090202 8940.499023 125.132607 13571.499023 126.102623 351636.09375 127.086639 237766.625 128.070419 5456.033203 128.118225 645911.5 129.102173 91327.664062 130.086243 233045.515625 136.086731 41777.875 137.059921 5371.452148 137.07074 9331.675781 138.020782 4610.69873 138.063248 9892.985352 140.037506 6740.726074 141.127502 26578.142578 142.086304 8295.121094 142.130844 37279.582031 142.158859 53017.582031 143.755447 3597.490479 144.082611 9824.069336 144.089584 22983.447266 144.09436 17784.482422 144.113022 3002049.75 144.131989 14929.6875 144.136566 20307.833984 144.143524 8495.808594 152.143906 5521.165527 154.09729 149712.921875 154.110123 5565.450195 154.159027 12474.641602 155.08075 19149.751953 160.072235 11546.15332 160.108383 5539.925293 170.171799 3653.000977 172.096054 5081.79248 172.10788 268496.09375 174.888657 4323.806641 177.098267 15042.084961 180.174423 376439.6875 181.177643 11365.092773 186.123474 5974.668945 188.126984 5617.665527 189.135056 5021.614258 201.372879 4219.211426 208.186554 28684.464844 208.205521 175212.46875 210.180466 5954.871582 210.186951 4564.280273 210.221344 591446.5 214.287354 4004.551758 218.189453 3798.106201 225.2323 13609.99707 226.179703 13128.685547 226.216293 9845.628906 227.247986 17151.494141 235.215714 34313.78125 236.180038 7445.385742 236.200989 20604.039062 250.227142 80153.734375 251.211716 7313.648438 252.243195 137315.5 253.199829 8954.80957 253.227005 443585.21875 254.211121 406010.59375 254.23909 8304.796875 257.231445 4715.928223 263.150909 27636.183594 269.26944 183845.390625 271.238037 47659.179688 272.128296 25880.126953 277.237122 22454.351562 280.1586 7918.208496 281.160583 82284.632812 281.239685 4826.486816 295.209656 17610.6875 295.249176 31104.628906 296.201355 8870.070312 296.232727 245869.890625 311.187439 7691.726074 311.224426 191548.890625 313.119568 6209.371094 313.183929 37053.707031 313.198212 24568.591797 313.259338 6153810.5 313.319519 31644.421875 313.33493 43107.164062 313.356537 17135.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016347226 PEPMASS=335.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-12(2)7-6-8-13(3)11-20-14(15(21)22)9-4-5-10-19-16(17)18/h7,13-14,20H,4-6,8-11H2,1-3H3,(H,21,22)(H4,17,18,19)/t13?,14-/m0/s1 INCHIAUX=JMVZSTJBIHKINT-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347226 SCANS=4199 60.05621 2343.0625 62.939079 1902.013184 66.112541 2020.958252 79.737419 2049.404053 83.809502 5170.478516 88.661407 2508.763916 90.694878 2175.541016 92.550621 4654.900879 105.313316 2217.665039 106.062897 6123.628418 123.116913 2676.055176 149.068253 12261.233398 150.100143 5705.566406 150.408859 2537.883789 152.067764 2400.813477 160.075363 12289.380859 166.09491 165090.015625 170.153442 3741.243408 174.091064 5874.591797 175.094757 6674.996094 176.079178 163146.859375 177.06308 3744.393799 194.089981 10700.770508 204.967087 2402.549316 211.115051 3004.771973 247.214127 4618.374023 274.085358 14745.571289 275.208923 8031.194336 276.192871 37207.144531 289.235504 40219.363281 291.251831 8957.229492 293.220367 17187.103516 294.109772 11982.043945 294.14209 4793.929199 299.218018 5471.191895 317.231445 37015.351562 318.093079 82063.15625 318.214752 31381.582031 335.079529 5002.063965 335.240967 1023185.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347227 PEPMASS=256.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H25NO3/c1-10(2)5-4-6-11(3)8-15-9-12(16)7-13(15)14(17)18/h5,11-13,16H,4,6-9H2,1-3H3,(H,17,18) INCHIAUX=NSFOKDMEOMGTSZ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347227 SCANS=4200 55.055161 576041.625 57.070728 1183269.375 60.780861 122259.398438 63.577412 114982.242188 64.046547 419233.78125 66.937233 112080.875 67.055153 272936.9375 68.050194 1363662.0 69.070633 22153346.0 70.817734 134647.84375 72.290604 125232.78125 83.081161 310458.78125 83.086128 6223606.5 86.0606 12110261.0 92.548828 204906.890625 92.55381 307539.1875 100.076263 322281.59375 106.484291 127790.953125 114.055183 1179489.0 116.070412 230530.9375 123.116402 201978.015625 125.132507 1951692.5 130.049957 702418.0 132.065475 42366120.0 132.085892 201502.78125 144.065414 2907957.75 149.580444 147882.75 151.454559 145892.921875 192.174026 171403.3125 200.127792 1315294.125 210.185089 11856226.0 219.553055 142348.03125 256.119171 335045.5 256.134338 1206342.625 256.190369 179287520.0 256.233185 911847.0625 256.246704 1208587.5 256.29422 206948.015625 270.641998 151773.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016347228 PEPMASS=278.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H25NO3/c1-10(2)5-4-6-11(3)8-15-9-12(16)7-13(15)14(17)18/h5,11-13,16H,4,6-9H2,1-3H3,(H,17,18) INCHIAUX=NSFOKDMEOMGTSZ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347228 SCANS=4201 55.054989 8147.414062 57.070721 34525.167969 57.159481 4836.319824 69.070633 442166.9375 69.551727 13607.907227 81.070427 15915.930664 82.201401 6601.36377 83.086128 161125.390625 86.096809 5498.708984 91.05471 191211.25 92.552696 5676.880371 95.888763 4963.734863 98.096703 21364.222656 109.064987 24923.414062 111.044258 24695.769531 112.112 8168.474121 114.063278 5447.827637 119.049316 221751.6875 121.06472 7637.683594 123.116837 89906.125 123.427238 5010.709961 125.132393 73891.742188 127.326736 5618.435059 135.417587 6005.647949 137.031876 7645.280762 137.037567 31575.744141 137.059601 5083561.5 137.081848 34771.25 142.158936 736957.75 149.059387 6972.775391 152.070969 9795.927734 154.086044 151712.015625 154.145813 10771.167969 154.158844 408242.5625 154.17189 13086.241211 166.086197 26805.634766 174.091003 19256.181641 195.757645 5482.104004 222.148178 8985.523438 241.729706 6342.631836 247.285614 6234.345215 261.174713 14340.773438 269.635498 5689.779785 278.146667 38039.566406 278.174744 406442.1875 278.210938 6339045.5 278.261414 35918.867188 278.27478 44529.085938 278.290863 12835.682617 299.215118 6016.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016347229 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H27NO4/c1-12(2)5-4-6-13(3)11-19-15(18(22)23)9-14-7-8-16(20)17(21)10-14/h5,7-8,10,13,15,19-21H,4,6,9,11H2,1-3H3,(H,22,23) INCHIAUX=UBWLYJOUZTWJQK-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347229 SCANS=4202 50.97884 69754.945312 53.03949 105315.101562 55.052761 139467.6875 55.055141 1085971.75 57.070751 1446070.125 64.240822 62407.257812 65.039658 145028.0 67.054947 333798.53125 69.047737 96626.359375 69.070633 30557972.0 69.078323 263656.40625 70.065804 134300.59375 71.086563 98576.664062 77.039703 100253.71875 80.527046 79125.632812 80.548424 264644.0625 81.070412 797049.9375 83.086113 8799281.0 84.081619 151552.90625 86.097168 176712.53125 87.043533 88429.523438 88.039902 293203.1875 91.055153 166333.296875 92.552742 105143.265625 93.033951 171578.453125 95.086067 134570.53125 107.049393 947981.625 107.085899 89463.0625 111.044273 1314655.5 112.112137 215171.71875 119.049347 265001.0 121.10083 87520.085938 123.044052 646444.875 123.116913 3213562.75 125.059952 215534.765625 125.132507 2286451.5 126.127647 122504.453125 134.060379 143972.34375 135.035706 230781.53125 135.043945 13117444.0 137.049164 115506.078125 137.059616 2252825.25 139.030411 357804.15625 139.038818 22272116.0 140.143356 219937.390625 141.150513 189033.0 142.086243 988459.8125 142.158951 8779909.0 144.081329 75928.070312 146.05983 177116.015625 148.075607 104436.195312 149.059784 264874.4375 151.062836 109407.296875 152.045227 282701.6875 152.070465 35761596.0 152.143188 1005314.75 153.054382 171492.265625 154.158478 587169.5625 156.101822 246119.25 160.709595 76894.234375 163.024612 161713.34375 163.027863 117028.265625 163.038712 6683498.5 164.070419 2683768.5 166.086014 2638454.25 170.153381 162805.46875 178.085129 94442.625 180.064758 106635.898438 181.049286 31898502.0 181.082565 240695.5625 198.061401 267661.65625 198.075882 19664442.0 198.148605 2504203.0 200.165253 144841.703125 210.075531 760636.9375 220.132965 1447482.0 234.148926 113351.515625 246.148956 182942.0 258.321411 93087.273438 266.138702 473990.25 276.13327 230115.046875 276.195374 37146696.0 304.210663 112857.945312 322.121429 732473.0625 322.137848 634167.125 322.200775 117677400.0 322.262238 630553.9375 322.279419 793024.0 322.302979 272276.125 325.008667 123439.1875 337.212402 92981.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016347230 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H29NO2/c1-11(2)7-6-8-13(5)10-16-14(15(17)18)9-12(3)4/h7,12-14,16H,6,8-10H2,1-5H3,(H,17,18) INCHIAUX=LWGVMGMSKOZWLV-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347230 SCANS=4203 52.321941 38105.199219 53.039791 38063.945312 53.30682 42061.648438 53.65239 41479.167969 55.055111 402301.0 57.070709 563981.625 57.161678 38261.40625 63.39463 42632.117188 64.046577 86239.148438 64.055702 110095.601562 67.054993 167907.265625 68.050209 195772.890625 69.070633 13001818.0 69.078453 88877.984375 71.08638 72564.359375 81.070557 138046.84375 83.086113 3641521.75 86.055267 98712.546875 86.060577 2162535.5 86.096977 6313908.0 86.102417 125869.367188 88.039864 425140.1875 92.553413 128569.492188 97.10144 66761.148438 98.096413 63189.277344 100.112801 80234.179688 114.055206 181892.984375 122.851952 47660.164062 123.116798 233098.125 125.132599 792075.125 130.050034 109087.359375 132.065475 6958367.0 132.101868 5598935.5 141.151306 60586.011719 144.065063 387406.96875 144.101776 138977.3125 154.158661 482242.6875 200.12735 217242.078125 200.164673 403749.5 210.165482 90354.015625 210.185242 1845721.5 210.221344 15686564.0 256.135345 129838.445312 256.190247 26378176.0 256.226257 39846884.0 256.246033 901243.5 256.270142 200448.78125 256.282074 350915.5 256.297852 141758.328125 273.449463 52552.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016347231 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H29NO2/c1-11(2)7-6-8-13(5)10-16-14(15(17)18)9-12(3)4/h7,12-14,16H,6,8-10H2,1-5H3,(H,17,18) INCHIAUX=LWGVMGMSKOZWLV-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347231 SCANS=4204 52.55471 21192.939453 55.055092 189516.953125 57.07077 280654.625 64.055542 57918.585938 67.05497 66300.359375 69.062691 47458.1875 69.070633 6110092.0 70.065918 33012.445312 71.086357 34782.507812 74.561127 16325.014648 81.070427 50618.65625 83.086128 1537181.75 86.06073 21279.90625 86.096977 4236180.0 87.895233 18476.757812 88.039864 269278.8125 92.552383 55439.390625 95.085907 22899.365234 97.10144 18526.960938 98.096947 25674.902344 100.112556 91733.921875 114.091728 85936.546875 119.026489 19726.185547 122.474373 16517.609375 123.116913 166503.65625 125.132507 343954.125 126.091316 28362.908203 132.06517 58679.457031 132.101883 3412937.25 141.151016 38765.277344 144.101822 96017.601562 148.763687 17143.292969 154.158798 310745.5625 164.406815 16331.472656 200.16481 170939.125 210.22139 9848191.0 210.262497 57121.957031 256.139374 36307.0 256.154022 41512.519531 256.170166 149975.34375 256.183594 185405.171875 256.226715 24904860.0 256.271362 152529.140625 256.282227 175348.28125 256.2995 86383.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016347232 PEPMASS=264.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-11(2)6-5-7-12(3)10-13(4)8-9-17(14,15)16/h6,12H,5,7-10H2,1-4H3,(H,14,15,16) INCHIAUX=GUNWKOTWDZTDKG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347232 SCANS=4205 53.18898 84140.0625 55.055019 602303.0 57.07074 523843.625 58.066002 608652.375 59.074162 109358.203125 59.9748 91445.640625 60.967941 106614.148438 66.039497 329298.78125 67.054993 189962.359375 69.070633 17085410.0 70.022926 93147.414062 75.723244 95700.5 83.086128 4688151.0 84.081413 183114.234375 92.54866 384577.6875 92.555 300285.25 96.995697 139954.03125 121.064941 120657.992188 122.027191 778346.125 122.068047 565390.3125 123.069901 160577.984375 125.132477 545843.0625 137.05954 718804.125 138.021896 368011.5 140.015121 562131.4375 140.019928 486383.125 140.02948 1436859.5 140.03746 74924880.0 140.060104 469504.1875 145.882675 123424.46875 152.03746 5414174.5 152.050156 208790.484375 152.742981 115965.828125 155.167526 141337.828125 157.597641 123576.25 166.053635 167532.234375 168.17511 449161.78125 178.887054 111728.71875 182.190033 295336.8125 208.100113 985696.0 246.220398 187577.90625 253.052521 121165.734375 264.043457 106422.914062 264.050507 111112.492188 264.087341 299791.96875 264.104401 856017.1875 264.115936 809026.625 264.162445 117283472.0 264.221313 1344354.375 264.24234 1480860.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347233 PEPMASS=264.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-11(2)6-5-7-12(3)10-13(4)8-9-17(14,15)16/h6,12H,5,7-10H2,1-4H3,(H,14,15,16) INCHIAUX=GUNWKOTWDZTDKG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347233 SCANS=4206 55.055119 519743.1875 57.07077 566942.1875 58.06591 568983.9375 58.068138 48072.160156 59.07407 83243.359375 66.03949 221595.65625 67.055054 185860.71875 69.070633 15613800.0 69.078407 94857.070312 71.533508 41018.109375 76.295029 43671.640625 80.378677 43976.910156 81.070137 49189.757812 83.086113 4185092.5 84.081543 124154.875 84.217972 45999.742188 92.072693 51435.007812 92.548363 177202.234375 92.554893 131256.953125 95.901299 44211.652344 96.995697 191109.03125 101.855858 52621.035156 120.414268 50251.195312 121.901329 53974.5 122.02713 798420.625 123.115952 58166.828125 125.132599 628488.4375 134.877823 46738.4375 138.02179 365371.59375 139.991119 43738.800781 139.995163 64293.867188 140.008316 159490.6875 140.014832 509742.0625 140.019363 311043.53125 140.03746 68622376.0 140.055466 451742.125 140.060013 523376.875 140.066254 163980.953125 146.905319 55280.398438 152.03743 5035838.5 155.166382 143886.625 168.174438 411912.03125 180.069016 118033.648438 182.190155 182212.46875 191.11293 50311.300781 191.636307 52771.488281 208.099747 788722.875 250.164993 51346.023438 264.040833 62275.578125 264.051514 87679.710938 264.070862 105076.53125 264.086212 210609.671875 264.103485 657500.9375 264.115143 374479.0 264.162445 101581624.0 264.208496 683142.5625 264.220093 700490.5625 264.23996 645761.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347234 PEPMASS=264.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-11(2)6-5-7-12(3)10-13(4)8-9-17(14,15)16/h6,12H,5,7-10H2,1-4H3,(H,14,15,16) INCHIAUX=GUNWKOTWDZTDKG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347234 SCANS=4207 50.451309 1693.40271 53.355301 1643.086182 57.849869 1866.39502 61.056881 1899.68335 69.070427 8490.549805 75.024437 1938.862549 83.08606 2654.061523 87.009331 1844.629517 92.549316 3987.704834 106.061668 1980.775269 109.007477 1696.316406 110.91214 1877.305542 121.065201 2740.908203 132.080902 6303.917969 132.099335 2018.488892 133.084137 5104.285645 140.037445 38983.316406 156.9702 2104.182129 186.091141 2927.457764 200.631042 1872.909058 210.924347 2183.828857 218.191452 2888.529785 236.210983 2543.881104 248.69223 2263.31543 264.162781 41679.175781 264.195465 5557.19043 264.233276 9535.217773 280.810333 2046.910278 END IONS BEGIN IONS TITLE=CCMSLIB00016347235 PEPMASS=264.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-11(2)6-5-7-12(3)10-13(4)8-9-17(14,15)16/h6,12H,5,7-10H2,1-4H3,(H,14,15,16) INCHIAUX=GUNWKOTWDZTDKG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347235 SCANS=4208 54.48925 1580.976196 57.070599 2005.619629 58.57692 1495.699707 66.801613 1526.996216 85.101868 2749.83667 89.060173 3779.016357 92.549896 6258.716797 92.555206 2419.234375 107.070374 8530.041016 117.069687 1999.331543 121.06485 3720.688477 132.080765 4979.465332 133.084106 4047.277344 140.037064 3876.522949 218.189545 3351.693604 236.212631 2289.883057 264.161163 8393.651367 264.195587 15158.234375 264.23291 8377.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016347236 PEPMASS=264.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-11(2)6-5-7-12(3)10-13(4)8-9-17(14,15)16/h6,12H,5,7-10H2,1-4H3,(H,14,15,16) INCHIAUX=GUNWKOTWDZTDKG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347236 SCANS=4209 53.03775 1868.538818 69.067673 2021.701172 69.070633 21278.761719 74.47023 1664.768311 83.085968 5538.568359 91.311958 1795.532227 92.549393 2040.928833 92.554359 1802.879028 103.151711 2258.149658 104.043716 1719.246948 121.064972 2027.651001 125.2379 1812.920654 133.084366 3100.986328 140.037491 98669.78125 140.048813 2941.628906 152.037918 8327.345703 156.98143 2393.470215 159.365967 2087.956055 179.711823 2270.845947 181.036362 1829.37085 218.189804 4109.637207 236.212021 7615.09082 264.162598 215981.15625 264.193298 11697.228516 264.235992 6874.37207 END IONS BEGIN IONS TITLE=CCMSLIB00016347237 PEPMASS=281.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-11(2)6-5-7-12(3)10-13(4)8-9-17(14,15)16/h6,12H,5,7-10H2,1-4H3,(H,14,15,16) INCHIAUX=GUNWKOTWDZTDKG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347237 SCANS=4210 51.64933 2199.943848 54.26915 2075.507324 55.055351 3730.638428 57.070679 10311.128906 58.066029 4208.133301 65.285553 2495.919434 66.039383 8520.287109 66.042587 2431.464111 69.070633 176149.390625 69.845596 2344.304443 70.073952 7160.21875 81.070503 2882.56665 83.086128 44197.003906 91.054878 3767.444092 92.549744 7963.050781 92.555237 2686.31958 93.319054 2340.022217 99.684853 3188.263428 105.070396 3519.616943 119.049561 3231.811523 122.027283 6031.54248 123.117279 7431.654785 124.086853 3270.335693 125.132622 10861.445312 137.059692 16428.333984 138.021515 6948.202148 138.06311 39279.613281 139.06459 59467.222656 140.037445 894439.8125 140.066635 41279.125 141.126785 6148.436035 142.033173 6047.313965 142.131165 12092.829102 142.159225 7004.338379 143.162323 9350.326172 144.165924 9933.176758 144.480484 2523.035156 152.03743 59700.148438 154.158981 5867.316406 155.162064 4987.550781 156.164963 4355.008789 168.174469 5998.394043 174.091385 4842.04834 208.098358 12794.75 245.216995 4720.579102 250.146255 6987.73877 263.220367 20710.162109 264.103424 19624.113281 264.11496 10992.709961 264.162445 3355484.25 264.183472 62908.273438 264.207581 21876.708984 264.220642 26574.15625 264.237091 10275.69043 281.132385 5997.745117 281.15744 3831.5896 281.173676 3049.325195 281.219971 222646.703125 281.301178 3501.008057 END IONS BEGIN IONS TITLE=CCMSLIB00016347238 PEPMASS=281.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H25NO3S/c1-11(2)6-5-7-12(3)10-13(4)8-9-17(14,15)16/h6,12H,5,7-10H2,1-4H3,(H,14,15,16) INCHIAUX=GUNWKOTWDZTDKG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347238 SCANS=4211 52.948181 4460.462402 54.310009 3859.53833 55.055271 14414.44043 57.070702 26719.503906 57.356781 4258.407227 58.06604 14153.168945 60.66116 4159.880859 66.039383 26137.591797 67.055023 10551.536133 67.209183 4796.848145 69.070618 633666.375 69.073753 14281.110352 80.965393 4990.714844 81.070396 8724.663086 83.086113 181912.53125 95.086349 4399.212891 111.044472 4860.771484 122.027206 21276.667969 123.116943 10796.481445 124.087273 11660.880859 125.090637 11102.104492 125.132629 49787.941406 138.02179 20403.679688 139.064453 7328.565918 140.014832 25395.9375 140.019302 15422.831055 140.03746 3434374.75 140.055405 22017.783203 140.059891 27964.265625 140.066269 10358.933594 152.027176 6522.631348 152.037399 214740.453125 154.158798 17054.109375 168.174271 13389.510742 174.090668 7653.192383 180.069 6201.827637 208.100296 46035.1875 262.104523 6762.689941 263.219055 17826.267578 264.038055 10674.367188 264.086304 25627.941406 264.103851 80928.117188 264.115326 56237.992188 264.162445 11513030.0 264.208893 69001.4375 264.221069 93398.289062 264.237305 30064.632812 264.25354 16256.268555 264.27066 13404.804688 266.243805 7396.694336 281.197449 14649.436523 281.224091 25325.988281 281.240112 21427.814453 281.295502 13144.426758 END IONS BEGIN IONS TITLE=CCMSLIB00016347239 PEPMASS=286.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H27NO4/c1-10(2)7-6-8-11(3)9-16-14(15(18)19)12(4)20-13(5)17/h7,11-12,14,16H,6,8-9H2,1-5H3,(H,18,19)/t11?,12-,14+/m1/s1 INCHIAUX=JUURXHAOUWJFJI-AOUZGSJDSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347239 SCANS=4212 53.039162 20615.525391 55.055248 107701.6875 56.05032 329948.90625 56.544071 36512.480469 57.07077 264575.59375 58.065891 25047.75 67.055069 62153.996094 68.050323 35918.3125 69.070633 4519393.0 70.065918 96702.15625 71.548866 41905.339844 74.060707 145373.84375 81.070351 179635.46875 83.086143 1437601.375 84.044617 59398.183594 84.081192 25551.064453 85.029266 48708.347656 88.076202 69641.890625 92.549103 111395.421875 92.555397 39796.421875 95.086014 52020.640625 98.06044 106996.390625 98.096809 47614.578125 102.041161 32740.183594 102.055321 4172593.25 110.096687 52501.566406 114.054771 87461.351562 116.070831 501240.9375 120.005783 24738.613281 120.065659 531166.6875 122.19371 29142.787109 123.11692 527621.4375 124.112106 209967.859375 124.120041 48938.753906 125.103554 23810.923828 125.132607 532991.0 126.127937 26500.787109 130.086243 63209.304688 132.065353 60331.683594 138.127502 202230.03125 140.14328 71894.640625 142.122284 39516.503906 142.159317 58707.785156 144.065491 444123.90625 144.08075 385790.3125 145.049515 700914.1875 145.084244 434993.1875 152.143402 153879.390625 154.158981 327379.78125 155.162323 366326.28125 160.566635 23610.197266 162.064636 22970.583984 162.075882 775372.6875 166.158722 74566.484375 170.117447 690382.4375 180.174408 1032707.25 182.190231 264285.8125 198.185318 494239.90625 200.164627 53660.105469 208.169479 378016.125 226.133514 124694.625 226.142807 87948.484375 226.179855 17133632.0 226.225815 131488.984375 226.266998 39074.28125 240.19548 1378450.5 240.26799 33211.855469 244.190399 2001775.625 268.190063 93986.328125 286.146576 319230.46875 286.200958 16032056.0 286.230194 428671.78125 286.256317 44509.195312 286.26825 114130.65625 293.472839 29179.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016347240 PEPMASS=286.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H27NO4/c1-10(2)7-6-8-11(3)9-16-14(15(18)19)12(4)20-13(5)17/h7,11-12,14,16H,6,8-9H2,1-5H3,(H,18,19)/t11?,12-,14+/m1/s1 INCHIAUX=JUURXHAOUWJFJI-AOUZGSJDSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347240 SCANS=4213 55.054218 76698.140625 55.056999 31970.744141 56.049339 113669.257812 56.052261 32048.353516 57.069698 98078.0625 57.072739 41551.105469 58.065231 18393.78125 58.0732 16907.417969 66.286598 16984.001953 67.054237 41763.808594 68.911507 15820.623047 69.065338 61475.761719 69.06958 1931791.25 69.073753 285640.4375 69.075844 71048.34375 70.064987 54738.101562 72.214111 16698.892578 74.059647 92352.734375 75.657051 17771.056641 79.272293 18117.003906 81.06945 246902.703125 82.072693 67105.914062 83.085121 622530.6875 83.090584 64058.109375 84.044197 35266.996094 84.080467 36704.894531 85.028038 29227.054688 88.075272 38843.859375 92.548302 40269.863281 92.554176 50994.671875 95.08596 86621.359375 96.088562 33460.445312 96.566689 18284.037109 97.101112 20673.568359 98.059738 49442.386719 98.096848 209241.5625 99.100212 86240.289062 99.648621 17766.949219 100.306633 16480.074219 102.055283 1817557.875 102.061737 67974.289062 110.096397 23390.564453 112.112396 136729.84375 113.115082 52817.996094 114.054459 40834.605469 116.07074 227147.25 118.064529 80722.421875 118.072533 36370.988281 119.068008 51295.851562 120.065659 268781.71875 123.116859 1071352.625 124.112 87626.8125 124.120171 762221.625 125.132446 186924.734375 126.127663 23478.458984 130.085831 40380.378906 132.080688 231404.953125 133.084183 155973.1875 136.315079 18175.212891 137.132172 30242.314453 138.127167 86048.523438 138.136002 24984.847656 140.142776 30466.982422 142.122086 19353.716797 142.158951 65756.335938 143.162521 24448.001953 144.066055 182631.671875 144.080643 6099926.5 145.049881 285399.625 145.084106 6509366.0 145.093094 77052.25 152.142944 63990.363281 154.158813 4740002.0 155.162292 4920763.5 160.075836 37831.464844 162.019501 89063.515625 162.075821 345352.0 166.159103 40839.347656 168.174942 26861.539062 170.117172 283387.96875 170.130936 21078.751953 180.174469 523982.5625 182.025116 17725.535156 182.190247 143426.609375 198.185059 275431.0625 198.202057 20125.193359 200.165451 30661.078125 208.168976 130119.71875 226.146698 159795.65625 226.158524 172609.09375 226.179764 6721169.5 236.313843 18676.871094 240.195557 525403.0625 240.233398 49550.210938 240.268158 328729.03125 244.190353 778841.5625 251.566833 18072.716797 268.191864 48722.046875 286.099243 30283.572266 286.115784 64723.542969 286.150635 816279.5 286.172394 252348.828125 286.20517 5461034.5 286.239563 3667394.75 286.273315 175850.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016347241 PEPMASS=344.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H29NO6/c1-12(2)5-4-6-13(3)11-18-14(17(22)23)9-10-24-16(21)8-7-15(19)20/h5,13-14,18H,4,6-11H2,1-3H3,(H,19,20)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=XWMQYEBPYIZIFW-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347241 SCANS=4214 56.050152 2224.221191 56.922359 2258.057373 57.070549 3873.885498 62.450909 1946.378784 69.067253 3859.892334 69.070663 58952.460938 74.060547 7235.412109 78.292152 2006.548584 83.085999 18267.960938 92.548714 2343.757568 92.553413 2497.663574 98.096497 2543.446045 101.023743 3334.760986 101.938072 2391.972656 102.049217 3954.936035 102.055351 42274.832031 103.5896 2388.09668 104.081139 2232.507324 105.070038 4342.272461 114.055054 6701.032715 120.065727 27891.056641 123.116722 6131.636719 125.132568 4141.740723 133.085693 3441.005127 154.158783 4963.14209 175.097015 13092.133789 178.585709 2312.615723 180.174454 65763.804688 198.184982 11460.092773 203.053726 2925.980469 220.081482 17904.324219 226.17984 104661.0 236.211502 3256.560791 244.190323 40178.71875 246.221237 21894.345703 262.250427 3278.219238 342.09375 2423.81543 344.206024 298833.78125 344.301361 21794.375 344.340363 3446.166504 END IONS BEGIN IONS TITLE=CCMSLIB00016347242 PEPMASS=344.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H29NO6/c1-12(2)5-4-6-13(3)11-18-14(17(22)23)9-10-24-16(21)8-7-15(19)20/h5,13-14,18H,4,6-11H2,1-3H3,(H,19,20)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=XWMQYEBPYIZIFW-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347242 SCANS=4215 55.055111 44663.105469 56.050171 99812.9375 56.05307 31385.960938 57.070511 94478.539062 61.21571 29378.292969 62.584862 31508.978516 69.070618 1859859.75 69.074478 81993.890625 73.334259 32037.644531 74.060707 273165.71875 81.070137 37077.636719 83.086067 509394.90625 84.027817 32750.796875 84.080994 58320.707031 85.480362 30885.662109 86.050659 33258.375 88.039543 36667.621094 92.551323 111969.8125 98.096527 97660.773438 100.899803 33653.308594 101.023598 203639.65625 102.055321 1343586.875 114.055237 218700.140625 120.065712 672179.875 123.116699 171997.640625 124.111771 42327.519531 125.133003 164811.765625 142.085648 48835.992188 144.113037 185454.65625 145.116959 82552.328125 154.158646 154974.078125 170.117172 42519.960938 175.097519 39061.15625 180.150711 46657.929688 180.157974 60735.503906 180.174408 2203916.5 184.060455 53841.605469 198.149277 42724.28125 198.184723 308222.5 202.070496 75142.867188 203.053848 72045.523438 220.081421 545971.3125 226.155792 63116.691406 226.179733 3411581.0 226.202927 74834.507812 233.280075 37701.628906 241.27211 103119.257812 244.190338 1464667.5 285.261414 90616.851562 296.483887 35098.234375 298.202087 50878.25 335.800079 36711.378906 344.118286 79483.90625 344.206177 10097036.0 344.277893 39399.605469 344.307037 644743.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347243 PEPMASS=246.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccccc1 INCHI=InChI=1S/C17H27N/c1-15(2)8-7-9-16(3)14-18-13-12-17-10-5-4-6-11-17/h4-6,8,10-11,16,18H,7,9,12-14H2,1-3H3 INCHIAUX=NCSUGWDXZNQPEV-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347243 SCANS=4216 54.217152 688319.3125 55.055099 4580183.0 56.72345 778580.375 57.070728 5523206.5 61.554272 2600669.75 61.557201 787874.75 61.648449 684688.875 67.055206 889925.6875 69.070633 125741408.0 74.226311 864594.9375 79.055069 2099361.25 81.070511 960709.25 83.086128 34811088.0 92.549759 2502930.75 95.050179 823314.5 97.898651 731205.0 103.054626 1742806.625 105.055656 3102729.0 105.070213 381789472.0 108.134277 793881.875 120.081146 4464303.5 122.096542 84822976.0 123.11705 2733188.5 125.132477 6677002.0 134.096176 12281908.0 154.159012 9378769.0 162.127304 1083220.375 190.158997 8314487.0 206.576706 949841.0625 246.154053 2804373.5 246.168579 7993211.0 246.17955 6931411.5 246.221329 1109947392.0 246.263489 6415743.5 246.273849 7230712.0 246.28923 2090790.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347244 PEPMASS=246.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccccc1 INCHI=InChI=1S/C17H27N/c1-15(2)8-7-9-16(3)14-18-13-12-17-10-5-4-6-11-17/h4-6,8,10-11,16,18H,7,9,12-14H2,1-3H3 INCHIAUX=NCSUGWDXZNQPEV-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347244 SCANS=4217 50.892529 22194.474609 55.055099 101543.4375 57.070679 111329.273438 61.554531 38751.363281 62.76606 21634.335938 67.054863 22288.068359 69.070633 2908925.25 79.054916 42915.976562 81.070427 39494.175781 83.086143 829213.9375 90.917107 24954.720703 91.464256 29879.820312 92.550743 168828.796875 100.37043 28707.966797 103.054771 45593.226562 105.055588 61387.160156 105.070221 8916499.0 117.069527 43381.84375 117.134506 29270.085938 120.081047 41765.15625 122.087349 59361.707031 122.096497 1757039.5 123.11689 52559.921875 125.132782 135483.203125 134.096313 223155.921875 152.248322 27308.162109 154.158646 220180.515625 172.67276 27162.396484 190.158295 140660.1875 246.168289 156298.71875 246.179047 104250.65625 246.221329 22339916.0 246.263214 144771.875 246.273468 151686.703125 268.164154 29381.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016347245 PEPMASS=301.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H28N2O/c1-14(2)5-4-6-15(3)12-20-10-9-16-13-21-19-8-7-17(22)11-18(16)19/h5,7-8,11,13,15,20-22H,4,6,9-10,12H2,1-3H3 INCHIAUX=JZTLCXYJYFNAKM-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347245 SCANS=4218 57.070641 62492.964844 63.08287 28854.376953 67.054977 43577.375 69.070663 207485.1875 81.070557 513567.90625 83.085861 30887.384766 84.081444 65721.078125 92.54982 104525.953125 92.555 42602.261719 95.086014 238621.609375 98.096809 497557.53125 112.112373 371546.9375 115.054466 92532.226562 117.057533 40355.0625 123.116898 3187085.25 123.130096 54592.894531 125.132393 36423.289062 132.080826 284210.59375 133.064789 41784.46875 134.059952 622243.8125 137.132492 102757.90625 137.718033 39752.625 142.065659 47964.351562 142.158676 184050.625 148.075562 1813854.5 154.125549 59339.257812 154.132751 123569.40625 154.158875 18386414.0 154.184799 125737.65625 160.047577 262863.625 160.075531 40088760.0 160.10318 243201.96875 168.175247 97890.0 301.226929 10623376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347246 PEPMASS=301.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H28N2O/c1-14(2)5-4-6-15(3)12-20-10-9-16-13-21-19-8-7-17(22)11-18(16)19/h5,7-8,11,13,15,20-22H,4,6,9-10,12H2,1-3H3 INCHIAUX=JZTLCXYJYFNAKM-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347246 SCANS=4219 56.88554 15967.375977 57.070641 29491.0 58.063339 36234.769531 58.06596 410349.40625 67.05481 51369.621094 69.07061 143348.796875 81.065979 35127.96875 81.070473 411310.28125 81.79834 18226.921875 83.085991 51224.769531 84.081207 70513.265625 92.551086 24318.646484 95.085823 148823.90625 97.101753 40285.5 97.91568 23353.628906 98.091103 25914.066406 98.096848 438226.9375 111.044258 51470.269531 112.112251 248665.890625 115.054497 58609.761719 123.116882 2438983.5 125.132187 42724.628906 130.06488 21275.869141 132.080688 219158.390625 133.065033 25188.595703 134.059982 383856.96875 137.13205 57783.355469 140.038239 23856.625 140.143204 1458684.0 141.127197 107273.03125 142.065216 34281.195312 142.158813 163607.96875 143.073135 64311.027344 144.080612 887900.375 148.075485 1379130.0 152.143173 229241.734375 154.132736 85896.953125 154.158829 12900340.0 154.184708 97055.484375 158.153595 31694.800781 159.067261 133714.84375 160.016327 51745.808594 160.032272 42989.972656 160.047546 169610.9375 160.053925 122658.960938 160.075485 28347606.0 160.103256 183757.3125 160.12674 40953.777344 162.091461 271691.125 168.174454 60572.09375 169.177216 25479.066406 170.153732 518718.15625 174.060043 35068.789062 174.091156 5899850.0 196.205444 62226.203125 241.202194 30711.705078 264.161896 46325.042969 283.216858 98039.234375 301.226837 7655161.0 301.29715 47726.796875 305.17276 22950.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016347247 PEPMASS=301.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H28N2O/c1-14(2)5-4-6-15(3)12-20-10-9-16-13-21-19-8-7-17(22)11-18(16)19/h5,7-8,11,13,15,20-22H,4,6,9-10,12H2,1-3H3 INCHIAUX=JZTLCXYJYFNAKM-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347247 SCANS=4220 51.02433 7700.954102 56.05027 14057.039062 58.065979 1187458.875 58.06868 17847.554688 69.07058 53732.570312 71.049843 40783.152344 75.305649 14159.398438 79.653084 7941.063965 81.07045 13703.193359 83.085938 16703.105469 84.081253 31797.578125 92.551651 27701.583984 96.08091 12410.150391 98.096764 89187.28125 103.582848 11124.928711 110.096977 16814.001953 111.117142 16491.705078 112.112534 35271.496094 115.054008 22345.265625 117.069908 19349.765625 118.065353 61442.828125 123.117058 108098.976562 128.143417 81090.765625 130.065613 44400.632812 131.073303 33546.4375 132.044647 13135.422852 132.080582 83085.585938 140.143219 4096394.5 140.165543 25050.916016 141.127258 393115.15625 142.064545 19357.056641 142.158966 208151.9375 143.07254 109631.375 144.080658 2863096.5 145.084 18169.953125 147.067566 14770.113281 147.080032 16486.121094 148.075439 269931.59375 152.143158 226918.140625 154.159012 95690.320312 158.153641 143415.421875 159.067566 353432.78125 159.089676 52200.183594 160.075531 369557.6875 162.077332 17441.425781 162.091156 797348.25 162.10524 17953.271484 170.153763 1772269.625 174.059967 101200.039062 174.091217 16771168.0 174.115814 78237.710938 174.122742 103731.90625 174.149185 21083.867188 177.102341 28823.431641 283.216461 191964.5 301.226898 4463373.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347248 PEPMASS=250.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCS(=O)(=O)O INCHI=InChI=1S/C11H23NO3S/c1-10(2)5-4-6-11(3)9-12-7-8-16(13,14)15/h5,11-12H,4,6-9H2,1-3H3,(H,13,14,15) INCHIAUX=YQXRWGSCINHGRZ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347248 SCANS=4221 55.055092 65056.867188 57.07066 67520.265625 62.535931 12220.977539 67.054993 16981.019531 67.133636 6043.303711 69.070618 1578630.75 81.070457 18134.033203 83.060982 54136.089844 83.086113 412890.4375 92.551102 8033.34668 95.060997 20999.035156 97.101517 7543.049805 98.097023 11350.0 98.146118 6454.281738 101.138863 7264.265625 108.011719 190337.796875 108.01899 14537.336914 108.779922 6704.928223 112.087196 19056.033203 112.111977 8161.009277 120.011681 40428.625 123.116028 6770.135254 124.08709 22984.8125 125.132492 66839.3125 126.003059 18901.939453 126.021988 2552842.25 136.85762 7098.9375 138.012878 11258.035156 138.021805 677882.3125 141.150879 9237.113281 142.033569 9832.884766 152.037857 28407.246094 154.159042 8514.547852 166.053253 15742.042969 168.174774 57564.492188 172.058838 8497.519531 179.062851 8263.835938 192.149399 12980.251953 194.084351 118201.710938 194.921097 7049.359375 232.133026 11106.762695 232.180054 49437.875 250.093185 40477.46875 250.14679 5511571.0 250.201706 21619.189453 250.22728 427487.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016347249 PEPMASS=285.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H28N2/c1-15(2)7-6-8-16(3)13-20-12-11-17-14-21-19-10-5-4-9-18(17)19/h4-5,7,9-10,14,16,20-21H,6,8,11-13H2,1-3H3 INCHIAUX=LKPXXBDBMVYLBJ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347249 SCANS=4222 51.59557 112676.648438 57.070671 430397.21875 59.11879 143566.234375 63.084801 145348.5 63.563122 100199.789062 67.054962 276032.1875 69.07061 1115505.0 70.245132 111070.617188 73.396461 112474.515625 77.078934 133015.234375 78.60434 115115.1875 80.134804 123012.664062 81.070503 3023098.0 83.085823 310452.09375 84.081352 470450.25 86.119537 138765.890625 87.041656 127120.875 92.553703 419243.5625 95.086014 1174934.0 98.096817 3083710.75 111.103371 146457.0 112.112411 2226597.25 115.053558 164027.609375 117.069923 496884.5625 118.065269 1750078.875 123.116898 19844896.0 124.855888 139651.046875 125.132217 234233.28125 132.080734 4397105.0 132.088104 90758.671875 136.955261 173358.84375 137.132126 677729.5625 142.158707 868597.9375 143.072739 357542.03125 144.056946 884396.5 144.06192 580284.3125 144.080658 135993680.0 144.104187 1009495.625 144.110825 318068.9375 154.132782 772270.125 154.137924 559285.3125 154.158829 109295024.0 154.179611 719807.625 154.184753 820650.0 154.192383 267288.28125 168.174271 451995.5625 270.442108 164890.484375 270.47644 162284.59375 285.232056 41963260.0 299.181671 171030.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347250 PEPMASS=285.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H28N2/c1-15(2)7-6-8-16(3)13-20-12-11-17-14-21-19-10-5-4-9-18(17)19/h4-5,7,9-10,14,16,20-21H,6,8,11-13H2,1-3H3 INCHIAUX=LKPXXBDBMVYLBJ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347250 SCANS=4223 53.668129 8519.40625 57.07053 15190.524414 59.373001 12424.972656 68.050537 8399.294922 69.070587 21446.826172 69.893539 8977.644531 71.982643 43790.582031 72.353523 8516.727539 81.070389 57070.617188 84.08123 18064.068359 86.015388 131679.171875 90.977249 190384.828125 92.552307 32596.382812 95.085876 23958.107422 98.09671 100217.796875 112.11248 52525.921875 118.065063 64298.082031 123.116913 691637.0625 125.132172 13978.506836 132.080841 160654.75 137.132248 28261.283203 142.158844 31567.027344 144.056946 39784.351562 144.062683 23237.667969 144.080643 5554912.0 144.104034 37809.433594 144.111053 15923.78418 154.125458 15976.790039 154.158859 5050216.5 154.184937 42956.132812 158.963898 53193.515625 167.834442 9669.96875 168.174469 17744.667969 173.995087 9121.21582 207.956619 99979.8125 221.989883 29659.351562 285.163055 35010.402344 285.232117 505055.15625 285.264008 21474.345703 285.333435 20613.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016347251 PEPMASS=285.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H28N2/c1-15(2)7-6-8-16(3)13-20-12-11-17-14-21-19-10-5-4-9-18(17)19/h4-5,7,9-10,14,16,20-21H,6,8,11-13H2,1-3H3 INCHIAUX=LKPXXBDBMVYLBJ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347251 SCANS=4224 60.50589 1843.838501 68.629303 1730.121582 69.070442 6754.868164 81.070236 6209.510254 82.189018 1932.691162 87.771881 2175.518555 92.554199 2360.944092 93.070183 6262.737305 95.085732 6655.184082 97.064941 2393.872559 98.096893 5275.415527 105.069832 5554.518066 107.085663 4335.59668 109.101334 4525.311035 112.112442 3222.131592 115.032303 3525.01416 119.085739 8354.78418 121.101311 9763.567383 123.116867 27858.328125 132.080383 5464.623535 133.100693 6517.62793 135.080261 2121.724609 135.116837 2633.667969 144.080627 199301.515625 145.100967 5592.681152 147.117142 5674.158203 154.145874 4597.36084 154.158752 135271.09375 159.116959 2469.881836 161.037735 7388.6875 161.095688 21254.970703 169.100616 2315.403564 171.116608 2437.149414 175.148209 18979.722656 197.132065 2687.315674 211.147507 3684.227295 229.159531 2359.590576 285.162628 27791.980469 285.232239 46580.304688 285.263855 3542.594238 285.30072 2851.987793 285.33429 19646.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016347252 PEPMASS=285.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H28N2/c1-15(2)7-6-8-16(3)13-20-12-11-17-14-21-19-10-5-4-9-18(17)19/h4-5,7,9-10,14,16,20-21H,6,8,11-13H2,1-3H3 INCHIAUX=LKPXXBDBMVYLBJ-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347252 SCANS=4225 54.56551 1968.218994 60.991371 1619.893433 61.39864 1863.076904 63.10944 1646.710327 69.070503 3965.844482 73.486237 1898.527954 81.07029 5946.016113 83.085899 2287.408447 92.551353 6770.028809 95.0858 4359.209961 98.096527 4986.014648 112.112022 2516.198486 115.032547 3549.980225 118.065048 3021.383057 121.101196 4385.282715 123.116943 32318.607422 132.080429 7964.83252 133.793991 2041.960205 144.080643 267509.65625 154.158829 246007.171875 154.171814 5385.078613 156.802277 2065.152344 161.03772 15857.383789 249.185104 3650.05127 267.195679 5026.493652 285.131073 3351.002441 285.16272 55446.535156 285.232025 28272.089844 285.292511 2520.192139 285.333923 19272.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016347253 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C17H27NO/c1-14(2)5-4-6-15(3)13-18-12-11-16-7-9-17(19)10-8-16/h5,7-10,15,18-19H,4,6,11-13H2,1-3H3 INCHIAUX=RLBRTTMIQNFABU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347253 SCANS=4226 55.055168 7442.568359 57.070728 14727.125 65.552994 10890.057617 69.070633 252267.78125 69.074463 9660.473633 71.049957 36106.59375 81.070473 36375.027344 83.086113 86134.140625 86.568489 4626.116211 91.054817 14993.734375 92.033577 15160.541016 92.548889 10121.307617 93.070473 53343.78125 95.049583 10961.969727 95.08593 8962.611328 103.054337 27349.386719 105.070213 185464.9375 113.496857 4859.300781 120.029373 6613.518555 120.080673 29038.583984 121.064941 3189389.0 122.096977 11310.416992 123.116989 141736.0 125.1325 29062.183594 134.096481 13965.413086 135.04393 20847.875 138.038605 12820.72168 138.091446 57958.273438 141.127258 172380.5 142.158981 360441.875 152.070541 14071.543945 170.152985 7319.943848 188.046005 6054.091309 188.143036 7816.693359 216.158432 16534.996094 244.206299 172085.5625 262.16925 95831.125 262.216248 4016452.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347254 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C17H27NO/c1-14(2)5-4-6-15(3)13-18-12-11-16-7-9-17(19)10-8-16/h5,7-10,15,18-19H,4,6,11-13H2,1-3H3 INCHIAUX=RLBRTTMIQNFABU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347254 SCANS=4227 52.949509 27338.472656 57.070671 92605.65625 63.140869 32373.119141 65.552872 64043.554688 69.070633 1461900.375 69.074402 60086.707031 76.139816 35897.132812 77.039436 45660.027344 79.253441 31232.617188 81.070351 67571.84375 83.081673 65249.976562 83.086098 491881.15625 91.054771 127989.179688 92.547913 45884.308594 92.553093 123213.640625 93.070473 389564.5 103.048851 40429.472656 103.054314 234511.15625 105.070183 169165.640625 120.081192 80723.570312 121.064888 22993494.0 121.079109 173488.5 121.082611 135847.625 123.11676 445048.59375 125.132057 201710.75 138.091202 458653.0625 140.41037 38099.648438 141.127151 93977.53125 142.158951 2438601.75 150.090317 51557.398438 154.158798 49335.839844 165.073959 39986.824219 206.157715 43568.25 244.205505 399366.3125 262.216125 23220566.0 262.273132 142084.578125 282.475311 50320.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016347255 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C17H27NO/c1-14(2)5-4-6-15(3)13-18-12-11-16-7-9-17(19)10-8-16/h5,7-10,15,18-19H,4,6,11-13H2,1-3H3 INCHIAUX=RLBRTTMIQNFABU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347255 SCANS=4228 52.42152 1866.538086 56.81599 1791.322144 58.666359 1649.274414 59.7127 1613.233398 69.07061 28467.982422 71.318657 1815.100464 81.070343 4894.662598 83.086067 10596.129883 88.117577 1758.329956 91.054764 6591.631348 92.549248 2606.255859 93.070396 13294.018555 98.624603 1895.689331 103.054512 4734.373047 105.070183 26671.710938 109.064232 2132.657471 118.065483 2140.711182 121.064873 448243.625 123.11673 8408.487305 142.158859 20963.234375 163.112137 2054.025635 164.931946 2034.869751 169.085175 2890.270752 245.145599 8203.904297 262.188477 2302.462891 262.216766 40790.1875 262.252563 28762.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016347256 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C17H27NO/c1-14(2)5-4-6-15(3)13-18-12-11-16-7-9-17(19)10-8-16/h5,7-10,15,18-19H,4,6,11-13H2,1-3H3 INCHIAUX=RLBRTTMIQNFABU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch2_P2_C6.mzML:scan:4814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347256 SCANS=4229 55.20314 1776.594604 56.53894 1796.993408 59.67672 1641.003174 60.34824 1578.088501 64.485184 2428.075684 66.007408 2086.143066 69.227791 1695.891602 73.148483 1860.815796 92.552063 2719.92334 99.656921 2139.976562 105.070107 5120.518555 121.064941 29897.910156 128.688614 1973.964355 142.158844 2979.779297 146.096313 1939.2771 189.137939 3016.141846 245.145203 5362.56543 262.180603 7233.83252 262.216278 27730.064453 262.251801 23166.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016347257 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-17(19(23)24)14-13-15-18(21)22/h17,20H,2-16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=SHYXTNDRHIRGRJ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347257 SCANS=4230 55.018929 13566.925781 55.055351 6897.068359 56.050541 13083.751953 57.07095 92225.703125 58.50563 5643.171387 70.065941 41272.648438 71.049767 16552.298828 71.082581 9754.126953 71.086304 131983.53125 74.567078 18551.878906 84.081413 173610.921875 85.101753 95182.882812 86.067871 26828.447266 87.026917 9056.293945 89.060051 12288.44043 92.551102 27816.380859 96.014778 6894.741211 98.060471 1373475.625 98.09687 10762.939453 99.044456 89529.546875 100.075882 24514.568359 102.055428 26756.285156 112.075974 967161.5625 112.105179 7324.371094 116.070831 323477.9375 117.054428 7543.297363 120.434547 5987.166016 123.996613 6227.696777 126.281189 6479.793945 128.107132 12282.526367 130.086105 110509.460938 133.086578 8778.870117 141.817017 6475.704102 144.065475 1889142.25 145.048965 58750.273438 145.133392 7260.039551 162.075974 140730.296875 183.000702 7209.021973 200.236816 117326.53125 212.237503 23548.630859 224.235733 7597.478027 226.252701 20204.847656 238.252609 662058.5 242.248108 7724.56543 251.136154 8453.861328 252.268845 15732.632812 256.227966 7641.270996 256.263702 21274.890625 266.248444 24006.339844 267.28714 35573.75 270.242798 32361.349609 280.263214 634011.125 280.29538 13674.674805 282.241028 13559.259766 284.230164 8157.902832 284.257874 342143.96875 288.251495 7094.557129 298.202911 52924.445312 298.219299 30310.708984 298.273712 7663504.5 298.343872 49164.453125 298.363281 17961.339844 302.2677 30881.894531 308.258301 13559.105469 326.268494 1608101.125 326.322571 85906.054688 327.201965 12464.262695 344.094635 12959.086914 344.141632 18120.269531 344.167725 31470.228516 344.191437 99933.304688 344.209076 52149.820312 344.279144 13932607.0 344.346375 103786.78125 344.367188 77164.6875 344.439575 12065.316406 355.507446 6984.126465 END IONS BEGIN IONS TITLE=CCMSLIB00016347258 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-17(19(23)24)14-13-15-18(21)22/h17,20H,2-16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=SHYXTNDRHIRGRJ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347258 SCANS=4231 57.07058 376474.125 70.065659 215681.875 71.049522 72760.828125 71.086243 783248.125 74.567047 116370.96875 84.081467 1042171.5625 85.101913 503459.875 86.06797 189897.859375 92.552902 545988.5 98.060463 8394897.0 98.06633 169631.984375 99.044312 524407.0 103.112213 81381.59375 112.075958 5932200.5 112.08316 112628.484375 116.070717 1709831.5 118.025833 85850.0625 122.8992 99405.84375 129.932831 84958.117188 130.086334 474972.59375 144.065414 11085072.0 144.075211 116321.632812 145.049591 214170.015625 150.356415 84382.21875 150.965042 82122.054688 159.980209 86129.28125 162.075546 797622.3125 200.236694 715337.25 226.251297 149977.671875 238.22821 170359.96875 238.252518 3968762.75 252.26886 102119.5625 280.231049 136287.078125 280.263031 3855423.75 280.286133 79164.375 280.294678 119208.921875 282.243469 85365.242188 298.202545 391509.34375 298.219269 142211.796875 298.27356 50143124.0 298.342987 344369.71875 299.426178 79984.289062 326.268341 10122900.0 344.19162 693349.875 344.209137 506166.25 344.278992 96738144.0 344.348053 595787.8125 344.366089 698854.9375 344.390625 299026.96875 344.440979 122763.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016347259 PEPMASS=350.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C22H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-18-16-20-14-15-21(24)22(19-20)25-2/h14-15,19,23-24H,3-13,16-18H2,1-2H3 INCHIAUX=GTCBSTVWPZWQRX-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347259 SCANS=4232 57.070881 82477.632812 58.97176 77056.289062 68.010933 94648.328125 83.724426 107925.625 91.054733 2594924.25 92.548141 248057.078125 92.554642 357969.125 95.049606 1693228.625 95.717216 88913.828125 107.049294 124097.84375 119.049316 5633503.5 123.080177 459403.90625 125.208733 102950.40625 125.915222 117632.007812 136.051849 635483.125 137.059586 1483273.25 139.074921 123608.867188 151.04982 689559.625 151.055527 341724.96875 151.075256 91783384.0 151.100464 624163.25 151.10759 200351.171875 151.114883 145167.6875 200.237091 1853698.375 212.236862 2272001.5 214.251785 568517.375 217.479126 94660.601562 226.252136 521624.59375 328.784851 111683.570312 350.216278 360753.875 350.30481 52345336.0 350.373505 194424.375 350.394989 382405.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347260 PEPMASS=350.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C22H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-18-16-20-14-15-21(24)22(19-20)25-2/h14-15,19,23-24H,3-13,16-18H2,1-2H3 INCHIAUX=GTCBSTVWPZWQRX-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347260 SCANS=4233 57.707039 20470.832031 59.86356 18213.654297 64.049583 22276.228516 71.070396 21278.658203 87.574333 29933.845703 91.054741 545308.3125 92.551277 75168.929688 95.049583 321529.875 107.049248 28250.830078 119.04924 1230685.375 123.080223 118660.492188 136.051727 162268.296875 137.059509 160977.015625 139.075592 28546.849609 143.802551 26915.765625 151.028442 30708.533203 151.049774 164570.140625 151.055038 90819.625 151.075195 22863270.0 151.095337 163863.703125 151.100479 174046.828125 151.114899 39419.738281 153.276321 26949.763672 200.237167 433782.1875 212.237167 544797.375 226.252441 28532.964844 233.707779 27430.242188 287.140167 26550.955078 346.852631 29171.539062 350.216003 96259.039062 350.304688 15879203.0 350.373413 76858.9375 350.394104 103934.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016347261 PEPMASS=350.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C22H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-18-16-20-14-15-21(24)22(19-20)25-2/h14-15,19,23-24H,3-13,16-18H2,1-2H3 INCHIAUX=GTCBSTVWPZWQRX-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347261 SCANS=4234 52.771751 15973.710938 65.039307 24277.273438 76.040497 16903.517578 80.770447 21245.302734 85.679207 23860.011719 86.211998 18415.916016 91.054703 617099.4375 92.551239 27774.755859 95.049583 395366.0 107.049149 28414.751953 108.872849 21203.103516 119.049278 1340094.125 123.080383 107065.75 136.051605 186158.875 137.059662 168888.046875 139.074997 49174.695312 141.140167 20758.162109 151.049637 182900.640625 151.054901 79256.5625 151.075241 23883088.0 151.100311 170169.40625 151.107681 59440.722656 151.114624 31593.609375 200.236893 485669.5 212.217545 40331.34375 212.236938 609162.5625 226.252686 22659.298828 350.216217 100772.0625 350.304779 15983142.0 350.373779 98772.328125 350.394073 101948.875 359.257172 21108.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016347262 PEPMASS=377.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C22H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20-15-13-19(14-16-20)22(27)24-18-21(25)26/h13-16,23H,2-12,17-18H2,1H3,(H,24,27)(H,25,26) INCHIAUX=UMYNPGYGUMFGSN-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347262 SCANS=4235 51.01461 2015.316284 57.07058 2632.582031 71.086212 3773.778076 75.560539 3608.046631 85.101593 3448.901123 92.550812 4203.523438 94.065514 6010.782715 96.130173 2622.344971 99.590088 3064.146729 106.0653 4717.704102 120.04451 103638.789062 122.060043 11236.136719 134.059677 15034.885742 141.172592 2660.351807 182.356094 2690.698975 195.07608 21771.734375 208.077621 2924.730469 276.26651 3944.763672 302.175873 12176.65625 302.247284 2402221.0 302.320129 16642.919922 377.278961 95567.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016347263 PEPMASS=377.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C22H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-20-15-13-19(14-16-20)22(27)24-18-21(25)26/h13-16,23H,2-12,17-18H2,1H3,(H,24,27)(H,25,26) INCHIAUX=UMYNPGYGUMFGSN-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347263 SCANS=4236 51.502319 18265.724609 57.070751 153574.359375 59.67717 22488.263672 61.411911 20589.580078 71.086304 118328.445312 75.560204 133014.546875 81.896881 24573.595703 85.10183 62068.660156 92.050537 31990.230469 92.550957 61909.0 94.065727 183118.421875 98.015839 32073.259766 105.058998 57121.691406 106.065727 96530.953125 119.037567 31316.703125 120.044533 4213684.0 122.060013 182846.390625 134.060013 245180.953125 135.232117 32872.324219 195.07634 675578.375 209.377777 25950.734375 214.973114 26687.521484 221.552582 27945.974609 276.26889 140941.609375 302.174866 383350.90625 302.190674 316373.15625 302.247437 60323580.0 302.303558 301220.03125 302.319305 365588.71875 303.250275 84373.945312 377.279144 4127239.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347264 PEPMASS=403.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-25-23(24(28)29)16-19-18-26-22-14-13-20(27)17-21(19)22/h13-14,17-18,23,25-27H,2-12,15-16H2,1H3,(H,28,29)/t23-/m0/s1 INCHIAUX=WAGBMEIQUTZPNR-QHCPKHFHSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347264 SCANS=4237 51.015621 43428.273438 57.070721 48397.394531 60.045292 168046.671875 71.086121 78304.984375 74.024094 67665.734375 85.101799 75414.835938 88.039864 1863252.75 88.044418 29062.060547 88.04789 31810.632812 92.550194 34174.320312 100.821854 31895.59375 103.054428 41072.042969 107.049568 21464.505859 120.080856 61938.96875 122.218063 23086.314453 131.048965 51850.917969 132.081009 68724.445312 133.052444 55157.082031 134.059937 618746.6875 146.059631 117747.304688 148.050934 150934.234375 148.055832 89333.3125 148.075577 22034060.0 148.095078 159368.96875 148.100082 178656.140625 148.113815 37510.820312 158.059998 236151.78125 159.067902 70085.960938 160.039322 53632.195312 160.075562 1750338.0 162.054779 7434899.5 176.070511 32155.523438 186.054901 632448.4375 200.237167 408114.0625 204.025223 134364.890625 204.065399 22396622.0 204.105606 130460.109375 208.111816 103586.078125 215.018158 22901.828125 226.121658 37180.277344 256.226776 3394539.5 258.24231 73067.476562 357.289368 701040.5 385.190735 37241.101562 386.261719 185912.5625 403.295135 8619970.0 406.657227 34857.058594 428.144501 24000.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016347265 PEPMASS=403.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-25-23(24(28)29)16-19-18-26-22-14-13-20(27)17-21(19)22/h13-14,17-18,23,25-27H,2-12,15-16H2,1H3,(H,28,29)/t23-/m0/s1 INCHIAUX=WAGBMEIQUTZPNR-QHCPKHFHSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347265 SCANS=4238 51.015621 58454.984375 54.14275 46584.164062 55.577709 50433.839844 57.070831 106485.1875 60.04525 284886.09375 64.537827 49346.28125 71.086143 131321.53125 77.699043 52726.136719 85.101509 140395.609375 88.039841 3054671.25 88.044746 42937.296875 88.94944 50394.9375 92.55378 322196.84375 103.054237 82283.367188 115.054283 59966.675781 120.080383 135862.84375 132.081024 135070.453125 133.051498 89560.703125 134.059921 1041023.8125 136.308441 63753.929688 146.059814 98524.617188 148.050903 262803.34375 148.055878 168658.6875 148.075516 36551232.0 148.099808 291612.75 148.107056 107797.070312 158.059341 358234.8125 159.06749 106450.523438 160.039093 164179.109375 160.0755 2630748.25 160.089005 107569.84375 162.054733 12014448.0 165.435532 56664.085938 176.071091 94197.585938 177.947159 53297.1875 179.750717 53581.484375 186.054703 1000010.875 200.23703 726965.125 203.059784 60984.039062 204.025299 221747.9375 204.065308 37427632.0 204.104553 187163.234375 256.226593 5623032.5 258.242157 76721.539062 316.2724 63044.71875 357.28949 1180847.625 379.339722 61572.820312 403.294983 16538546.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347266 PEPMASS=425.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C24H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-25-23(24(28)29)16-19-18-26-22-14-13-20(27)17-21(19)22/h13-14,17-18,23,25-27H,2-12,15-16H2,1H3,(H,28,29)/t23-/m0/s1 INCHIAUX=WAGBMEIQUTZPNR-QHCPKHFHSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347266 SCANS=4239 52.094181 2418.131836 59.39798 2192.047607 66.650658 2211.274902 68.691292 2644.887451 86.657806 2471.02002 92.550697 10468.369141 94.344322 2700.551758 95.375397 2438.68335 96.068748 3578.587891 97.634613 2542.453613 109.076477 26397.294922 110.072311 4445.070312 110.079628 14666.182617 124.08741 3216.941406 126.102478 5811.445312 130.014938 2437.283691 151.075516 3866.991455 152.080505 3649.178467 153.065842 6225.430176 154.06897 4807.570801 155.070328 2999.476318 168.112823 12633.03125 169.116867 14538.785156 170.092392 20963.767578 170.117767 3823.138672 171.095673 15806.226562 172.095779 4476.303223 174.148346 3382.168945 195.094971 5114.383301 196.097183 2921.047607 198.052322 63644.332031 212.102707 48260.3125 212.236221 3897.979492 213.106155 61817.699219 213.240707 7049.64209 214.107361 36625.496094 214.244293 4482.455566 214.917007 2617.93042 224.102448 10078.142578 225.106354 18708.699219 226.047302 52038.890625 226.10762 11863.117188 234.218872 131125.828125 252.229034 32523.076172 275.245514 3437.946533 278.208649 246703.8125 393.283661 2852.126465 425.276093 484886.96875 425.337219 222160.09375 425.395508 4438.666992 END IONS BEGIN IONS TITLE=CCMSLIB00016347267 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-18-15-12-13-16-19(21)22/h20H,2-18H2,1H3,(H,21,22) INCHIAUX=VQMUIUMDYIWVNG-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347267 SCANS=4240 56.449848 119874.625 56.461269 107754.445312 57.068508 143587.09375 57.07082 1347994.375 69.070641 3324395.5 71.086273 1315551.0 73.065529 704959.8125 78.574432 600232.625 79.054764 571848.875 83.004959 120900.6875 85.10173 1231184.75 92.547577 212077.515625 92.553848 748466.0625 96.081139 760874.1875 97.065132 1416163.375 114.091553 15513473.0 115.075409 1826520.375 128.106995 462541.375 132.101669 1316268.5 176.456161 168103.90625 198.220825 783306.0 200.236938 3688954.5 252.048157 176136.46875 254.282043 216101.203125 268.299591 664308.5625 278.284302 961683.5 295.051178 162804.3125 296.294281 19009788.0 308.451721 159106.953125 314.144623 229232.5625 314.184387 451879.78125 314.228729 2152293.75 314.24408 1676993.875 314.304657 269724672.0 314.365662 1235541.125 314.380829 1747720.375 314.403625 759990.9375 314.44516 282770.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347268 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-18-15-12-13-16-19(21)22/h20H,2-18H2,1H3,(H,21,22) INCHIAUX=VQMUIUMDYIWVNG-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347268 SCANS=4241 55.89669 2514.844727 57.070839 21675.230469 64.746887 2644.103027 69.067337 2347.781982 69.070679 64623.746094 71.086319 27349.371094 72.08168 5453.430176 73.065582 15185.195312 78.57457 10802.532227 78.578667 2815.832031 79.055061 12350.916016 81.07032 2668.106445 83.086113 5181.441406 84.254837 2483.464844 84.914413 2435.979004 85.101799 21935.326172 92.550926 16784.060547 96.08149 12250.691406 97.065239 31178.181641 114.084976 5288.470703 114.091599 318107.46875 114.102783 38282.683594 115.075592 30183.017578 115.099403 4709.860352 115.106499 17523.955078 128.107224 11892.973633 132.102036 33949.042969 145.134033 5895.538574 147.537811 3012.084717 156.174988 4301.257812 159.077087 3734.911865 167.876205 2807.050293 198.221008 14807.712891 200.237045 74474.5 251.212601 5164.039062 254.21167 5514.507324 254.28334 15413.792969 255.287186 143517.984375 268.299683 12904.884766 278.283905 12160.415039 296.294434 370709.15625 297.216553 44029.609375 314.143158 3849.994385 314.185486 5514.663086 314.22934 27553.648438 314.244354 38383.460938 314.304749 5209799.5 314.365723 27198.425781 314.381073 40598.035156 314.402069 12191.785156 314.446564 5092.621582 END IONS BEGIN IONS TITLE=CCMSLIB00016347269 PEPMASS=371.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-20(21(25)26)23-19(2)24/h20,22H,3-18H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1 INCHIAUX=MHGRLVDRAYVGJG-FQEVSTJZSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347269 SCANS=4242 50.518688 95555.21875 52.666481 101776.367188 53.730431 141502.046875 57.07095 180703.3125 59.527691 108695.75 60.045181 294512.46875 63.033581 102449.476562 84.081383 22796922.0 85.065407 472275.9375 85.101883 249223.109375 86.096992 1097448.75 92.554237 350081.25 92.829697 329722.96875 98.097153 461671.875 102.091782 310918.71875 112.076134 324622.21875 112.11216 166749.125 113.059998 158693.359375 126.091408 3515248.75 128.106857 656082.0 129.102142 1273738.875 130.086243 14469333.0 147.112778 207736.859375 154.085526 335482.34375 160.168198 134669.421875 172.096573 2183480.5 189.123154 297105.0625 200.237045 2668605.0 212.237305 281133.40625 252.268387 1154631.625 266.283844 31397522.0 268.299622 2267685.0 283.310303 391820.71875 284.270599 110410.648438 284.294464 4802754.5 293.294067 767261.1875 294.279785 943693.25 311.305084 13778566.0 312.289124 568404.0 327.336426 1630662.0 329.315674 13260931.0 335.306824 816087.5 353.313629 674830.0 371.326294 206446656.0 371.402008 1243431.125 371.424438 1354995.625 380.048035 155859.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347270 PEPMASS=371.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-20(21(25)26)23-19(2)24/h20,22H,3-18H2,1-2H3,(H,23,24)(H,25,26)/t20-/m0/s1 INCHIAUX=MHGRLVDRAYVGJG-FQEVSTJZSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347270 SCANS=4243 50.686588 27698.005859 52.22842 28385.570312 56.050289 82542.039062 57.070801 123642.5625 60.0453 254799.171875 66.57 57653.636719 67.055 97800.8125 69.070663 161075.640625 71.086311 226104.046875 72.045052 108741.445312 74.024521 59618.777344 84.070892 133313.421875 84.081367 20501470.0 84.085243 386230.6875 84.089394 132948.046875 84.091827 139566.15625 85.065369 726491.5 85.101837 183172.859375 86.060661 41397.472656 86.096977 1024043.8125 92.552513 56932.015625 92.829582 232742.4375 95.044258 33007.398438 95.049873 43502.335938 98.096779 508743.78125 101.107513 42846.71875 102.091728 301044.25 110.083488 40759.488281 110.096428 96927.90625 112.075996 215144.703125 112.112373 83509.242188 113.05986 72961.015625 113.340073 31805.609375 119.029533 36071.230469 126.091377 3181127.0 128.070648 101343.515625 128.106964 638540.1875 129.102264 1189227.75 129.112015 48756.933594 129.378662 32923.601562 130.086227 11506588.0 130.106232 55861.132812 144.101776 47332.972656 145.133163 57626.753906 147.112717 160167.4375 153.102264 82560.101562 154.085876 363231.0 154.559845 33448.292969 171.112228 42873.066406 172.096619 1737354.75 172.111832 39707.8125 189.123077 209503.6875 200.218079 83438.96875 200.23703 2229566.25 200.256332 65973.101562 212.237488 286492.9375 238.251312 37769.234375 242.247116 74024.03125 252.268509 734969.3125 266.225159 152293.6875 266.283844 24450096.0 266.329498 99826.046875 266.343445 163922.453125 268.277985 48610.972656 268.299316 1983814.875 268.328461 75832.59375 276.268127 89752.046875 283.31134 367502.625 284.294403 4193506.5 293.293274 484677.8125 294.278992 670517.875 307.310181 57733.632812 311.305023 10216792.0 312.288544 496030.0 325.316559 45927.460938 327.337067 950111.8125 329.315704 9516717.0 335.304688 718927.5625 353.315521 443369.0 367.907684 43312.113281 371.143188 97851.085938 371.226837 721988.1875 371.248138 444676.59375 371.326324 125110392.0 371.362915 1673377.5 371.401978 838572.75 371.423767 794022.4375 371.45224 358757.875 371.47998 164858.90625 371.536865 78611.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016347271 PEPMASS=318.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C22H39N/c1-3-4-5-6-7-8-9-10-11-12-16-19-23-21(2)20-22-17-14-13-15-18-22/h13-15,17-18,21,23H,3-12,16,19-20H2,1-2H3 INCHIAUX=KTPGOPMQGVCKSD-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347271 SCANS=4244 54.47411 50851.671875 57.07066 125670.40625 57.298809 59736.113281 71.08625 257594.34375 74.132233 62737.953125 79.577927 107703.445312 82.041008 60722.234375 85.101532 166942.46875 87.816261 58007.566406 91.054718 16855236.0 92.550217 376548.53125 95.301552 63292.902344 105.070267 89715.632812 118.998611 75585.171875 119.085663 8810923.0 137.7332 70035.4375 175.664001 59568.898438 200.217667 98220.648438 200.237015 3390509.25 226.252884 395140.75 276.563751 69492.421875 318.237427 269133.28125 318.315002 42326764.0 324.62854 76865.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016347272 PEPMASS=423.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C23H42N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-24-16-14-22(28)26-21(23(29)30)17-20-18-25-19-27(20)2/h18-19,21,24H,3-17H2,1-2H3,(H,26,28)(H,29,30)/t21-/m0/s1 INCHIAUX=QRTVXQQOHCCZFH-NRFANRHFSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347272 SCANS=4245 52.287251 16512.328125 53.024929 35534.226562 53.193489 14720.646484 53.82151 15166.424805 55.01936 18398.083984 61.116711 15848.614258 69.646088 15224.512695 83.060837 35305.261719 92.548073 32089.207031 92.554321 48131.457031 95.061523 55968.042969 96.068573 345811.9375 96.074272 27963.382812 97.07637 106153.320312 105.831108 36138.007812 107.060707 42599.191406 107.906593 21210.246094 109.076317 5006988.0 110.071579 333504.96875 112.039368 22677.654297 123.091789 27970.849609 124.078079 33420.691406 124.086998 714386.9375 125.071289 88219.25 126.102676 919364.1875 135.055313 40176.273438 148.086151 27923.423828 150.102417 493788.5 151.086731 66789.929688 152.081741 472820.21875 153.055862 16398.828125 153.065689 1675276.625 153.083984 29834.271484 162.102219 19558.355469 164.082016 95712.453125 166.097351 444110.4375 168.112961 3571755.75 170.062439 37976.140625 170.092239 5189214.5 178.097412 45277.300781 180.076935 160204.65625 180.112991 727661.8125 180.12944 23268.341797 192.678314 20785.072266 194.0784 18247.007812 194.092255 1543375.375 206.092758 82232.8125 212.060928 106098.03125 212.102753 16365562.0 212.236908 1426182.375 224.102692 4958403.5 226.252213 212674.640625 240.267715 71347.914062 241.127609 23124.498047 241.350281 19639.859375 271.273956 104423.882812 272.258392 262148.78125 286.274323 38674.683594 297.286804 22104.453125 318.167999 21804.025391 361.332245 124984.21875 379.341827 203593.703125 423.179535 44432.472656 423.214447 125281.242188 423.237518 117478.054688 423.332367 19562778.0 423.426727 110198.578125 423.451202 151383.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016347273 PEPMASS=423.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C23H42N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-15-24-16-14-22(28)26-21(23(29)30)17-20-18-25-19-27(20)2/h18-19,21,24H,3-17H2,1-2H3,(H,26,28)(H,29,30)/t21-/m0/s1 INCHIAUX=QRTVXQQOHCCZFH-NRFANRHFSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347273 SCANS=4246 53.024849 80960.242188 83.060852 153335.1875 92.552917 361239.03125 95.061256 127744.21875 96.068527 1000045.75 96.074203 91033.289062 97.076393 222676.328125 104.914848 53334.484375 105.831039 104599.0625 107.060509 99776.875 109.076286 10144358.0 110.071548 307487.34375 119.805397 61769.25 124.086838 1238857.125 125.070953 155447.328125 126.102631 1790773.375 134.650848 64841.050781 135.054977 100834.8125 139.086105 71076.039062 150.102692 917162.1875 151.086624 112114.195312 152.081894 492507.6875 153.055954 52966.253906 153.065674 3130011.5 156.076508 82687.046875 164.081924 89686.015625 166.097488 823527.5625 168.11293 7267743.0 169.76062 69440.523438 170.092178 9299103.0 180.077118 110969.460938 180.097122 64593.394531 180.099701 36719.773438 180.112823 1508483.875 194.078476 43773.863281 194.092285 2963245.25 206.092255 175997.234375 212.102676 30346002.0 212.236969 2707397.0 224.102631 9410147.0 226.25296 459471.53125 240.267807 169562.953125 253.199036 69908.875 254.249481 77517.039062 271.273926 179867.46875 272.257477 578826.9375 361.331177 184331.640625 379.342285 446685.375 423.181244 117141.570312 423.213867 256154.25 423.332275 42219228.0 423.42572 233738.453125 423.450409 283334.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347274 PEPMASS=477.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C27H44N2O5/c1-3-4-5-6-7-8-9-10-11-12-16-19-28-23(21-25(30)31)26(32)29-24(27(33)34-2)20-22-17-14-13-15-18-22/h13-15,17-18,23-24,28H,3-12,16,19-21H2,1-2H3,(H,29,32)(H,30,31) INCHIAUX=VWOOAOBFIZZDNP-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347274 SCANS=4247 50.879059 7866.686523 53.03397 43582.402344 53.036789 338450.15625 57.068138 20799.957031 57.070759 264553.125 57.07299 5420.687988 57.073551 9083.639648 58.065731 10342.392578 61.130379 9193.231445 67.559258 46728.144531 70.029877 18231.804688 71.086243 423075.4375 71.090187 21861.40625 72.406937 11051.019531 78.94606 9229.282227 84.039871 12927.707031 84.044983 351120.84375 85.096611 18183.916016 85.101753 383867.0625 88.039818 476729.875 89.320457 15945.617188 91.049133 14510.054688 91.054733 283262.53125 92.548302 18459.435547 92.554367 35047.6875 97.914093 10647.750977 99.117088 83697.578125 102.05529 1392830.5 103.054413 25280.419922 105.517143 11793.71875 113.132767 77263.0625 120.080902 2177332.75 120.75367 9192.317383 121.064911 88125.648438 127.147957 61657.105469 127.516319 9607.797852 127.621422 10720.478516 130.065079 47336.171875 131.048737 73191.5625 132.080765 61102.617188 141.163712 28908.234375 148.075668 38430.175781 161.108582 14555.208984 163.075272 162090.109375 172.07579 13810.474609 175.086563 107231.617188 178.086288 71605.617188 180.101669 3339520.0 183.210251 79563.820312 189.102234 122178.078125 190.085541 63022.9375 192.10173 188653.375 196.205399 14080.410156 200.070328 152337.9375 200.237137 131822.203125 210.2211 219601.203125 217.097946 23932.775391 218.080978 45797.308594 226.252563 1036068.75 228.231506 77528.507812 235.105682 22002.121094 238.215866 96496.398438 240.231934 25551.367188 249.122787 161434.59375 252.231674 319222.9375 252.256607 19649.123047 260.090576 64706.824219 270.113464 19541.537109 270.16391 49424.167969 270.18219 161149.234375 270.194397 146013.234375 270.24234 20607472.0 270.290833 66580.15625 270.303528 135977.3125 270.320709 44423.808594 270.354858 23408.066406 278.100098 16695.15625 302.282257 25760.335938 329.294067 263666.71875 357.289429 3462704.5 371.302979 79732.976562 385.285858 19170.861328 389.314972 24160.568359 399.299377 46702.414062 417.310486 3561323.0 418.314148 19573.953125 431.330627 55838.832031 445.300323 16082.845703 459.321075 174429.203125 477.331543 6334994.5 477.473541 46307.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016347275 PEPMASS=477.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C27H44N2O5/c1-3-4-5-6-7-8-9-10-11-12-16-19-28-23(21-25(30)31)26(32)29-24(27(33)34-2)20-22-17-14-13-15-18-22/h13-15,17-18,23-24,28H,3-12,16,19-21H2,1-2H3,(H,29,32)(H,30,31) INCHIAUX=VWOOAOBFIZZDNP-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347275 SCANS=4248 53.036678 2292296.25 55.128632 106769.015625 57.070759 1689134.875 59.026119 133884.6875 67.559402 307899.125 71.086273 2529515.75 83.879013 141873.796875 84.039818 146269.765625 84.044937 2513499.5 85.101738 2357611.0 88.034813 208922.140625 88.039848 3050774.0 89.816566 117065.765625 91.054779 1822388.75 92.550407 604043.875 99.11721 604594.125 100.238548 133995.796875 102.055321 8541409.0 113.132446 411751.25 120.08091 12879102.0 120.088013 138487.03125 121.064781 480348.21875 126.065117 126164.304688 127.147789 349146.4375 130.065063 296866.28125 131.048996 386204.5625 132.080414 199617.140625 148.075211 278641.125 163.075226 1086227.75 175.086517 470810.6875 178.085999 514450.3125 180.101669 19566588.0 183.211227 382729.78125 189.102554 697988.625 190.086365 351413.40625 192.101608 1070526.75 200.07074 759559.125 200.237228 694026.9375 210.221283 1295373.75 217.097412 222635.8125 217.95433 133299.65625 226.252655 6499067.0 228.06485 161906.875 228.231583 624743.3125 235.105286 159157.65625 238.215698 546016.0 249.123367 1155090.0 252.231735 1905110.125 260.091034 435811.40625 270.181824 860446.4375 270.24234 132276984.0 270.289185 606470.75 270.303131 838060.8125 271.246521 136536.5625 329.293915 1485752.375 357.289337 21689440.0 371.304779 563211.875 399.298889 212075.359375 417.310547 24274552.0 431.326599 511129.46875 459.321259 1385319.0 477.331604 44110212.0 477.446777 280838.0625 477.485229 769409.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347276 PEPMASS=477.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C27H44N2O5/c1-3-4-5-6-7-8-9-10-11-12-16-19-28-23(21-25(30)31)26(32)29-24(27(33)34-2)20-22-17-14-13-15-18-22/h13-15,17-18,23-24,28H,3-12,16,19-21H2,1-2H3,(H,29,32)(H,30,31) INCHIAUX=VWOOAOBFIZZDNP-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:4813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347276 SCANS=4249 53.934731 2765.588135 54.883301 2043.459961 73.443329 2445.159424 74.623581 2622.221436 75.697144 2119.018555 77.956413 3006.187012 79.273659 2438.45459 92.55117 3047.320312 104.581642 2366.055908 105.262238 2430.894287 119.945107 2670.334229 120.080482 3269.73999 129.52858 2654.676758 132.674454 2604.226318 180.101685 4352.831055 270.242432 43520.660156 340.490845 2691.599854 342.164246 2889.765137 357.288452 10824.512695 417.309692 6266.979492 477.331848 15558.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016347277 PEPMASS=409.317 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C22H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-15-13-21(27)26-20(22(28)29)16-19-17-24-18-25-19/h17-18,20,23H,2-16H2,1H3,(H,24,25)(H,26,27)(H,28,29) INCHIAUX=SWJWBTGQUHIASP-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347277 SCANS=4250 50.943878 17288.453125 52.38768 20051.710938 57.051338 18427.269531 62.603001 17678.060547 81.045883 24202.822266 82.053467 46092.984375 83.060852 64576.183594 92.549461 107206.953125 93.045052 31468.888672 95.06086 157070.34375 104.893257 20119.365234 106.082237 25063.146484 110.055878 59018.617188 110.071503 8434508.0 112.087173 27582.802734 122.843674 23261.910156 134.071213 74876.046875 136.086899 48804.972656 138.065918 148240.828125 146.071259 32513.453125 147.712601 21906.019531 152.08165 5260530.5 156.076569 6978983.5 164.081589 966166.1875 180.076477 2205745.25 180.092621 40743.578125 180.854507 23234.962891 182.091919 35188.0 188.846893 22513.019531 192.07634 246396.109375 195.846558 22206.982422 198.072495 97213.398438 198.087021 7027976.5 198.124405 35783.351562 200.237061 91797.828125 210.08699 2948820.0 212.221405 16803.035156 212.236862 1466738.5 236.030075 26061.402344 237.696808 24268.494141 272.257843 4624189.5 272.319427 35212.074219 363.308777 40817.332031 391.30777 29483.023438 407.467316 24830.492188 409.316559 8638046.0 409.429779 73866.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016347278 PEPMASS=409.317 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C22H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-23-15-13-21(27)26-20(22(28)29)16-19-17-24-18-25-19/h17-18,20,23H,2-16H2,1H3,(H,24,25)(H,26,27)(H,28,29) INCHIAUX=SWJWBTGQUHIASP-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347278 SCANS=4251 55.01923 54042.984375 55.600159 41215.886719 56.97327 40084.949219 60.563148 44047.578125 82.053482 121191.351562 88.472488 55375.535156 92.549347 163254.390625 93.045303 104846.023438 95.061111 337376.9375 110.071533 16702932.0 112.086952 90423.90625 134.071548 115935.570312 136.087524 65612.617188 138.066269 298928.21875 146.071304 87062.140625 152.08168 11099760.0 154.096649 49502.785156 156.076614 13627284.0 164.067947 87344.203125 164.081696 2021821.5 179.103256 50960.3125 180.060226 103887.835938 180.076523 4622961.0 192.076538 457740.46875 198.072845 222064.078125 198.087097 15141405.0 200.237442 167968.90625 210.087036 6300768.5 212.236969 3102875.5 272.257874 9251686.0 363.312317 69933.554688 368.296234 78735.429688 391.303375 75214.6875 395.502991 67035.742188 409.316681 17273434.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347279 PEPMASS=358.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C19H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17(18(23)24)14-13-16-22-19(20)25/h17,21H,2-16H2,1H3,(H,23,24)(H3,20,22,25)/t17-/m0/s1 INCHIAUX=DTOJEDFDEKEDOB-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347279 SCANS=4252 51.26894 28457.070312 53.893761 39849.0 57.070881 190167.296875 70.065887 5191800.0 70.069122 61364.167969 71.086342 319443.59375 84.081367 143111.203125 85.10173 243807.515625 85.318413 90786.601562 85.738762 38612.96875 86.060669 44884.4375 89.574638 63239.289062 92.548897 110143.703125 92.554939 53102.460938 98.060547 329076.03125 103.935997 44354.1875 113.07119 5529502.0 114.055183 825099.9375 114.063042 52094.03125 115.086777 425600.9375 116.070847 1081862.0 127.086601 498115.59375 133.097412 81384.484375 141.065903 130769.53125 159.063171 77044.125 159.076324 1686380.625 182.508133 47811.671875 198.222458 63992.238281 200.223557 99894.8125 200.237106 5283013.0 210.220917 72577.804688 252.247604 78671.375 252.268188 4743647.0 279.279877 160434.515625 295.20639 131334.75 295.274017 17310158.0 297.289581 5426156.0 298.247711 148697.921875 298.27356 8264230.5 312.291565 213286.78125 315.262848 68576.835938 315.300049 2395588.75 340.297546 70679.664062 341.193909 303609.0 341.279419 45531152.0 341.346191 170924.8125 341.366333 290848.375 358.21402 147325.5 358.305786 20058270.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347280 PEPMASS=358.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C19H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17(18(23)24)14-13-16-22-19(20)25/h17,21H,2-16H2,1H3,(H,23,24)(H3,20,22,25)/t17-/m0/s1 INCHIAUX=DTOJEDFDEKEDOB-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347280 SCANS=4253 50.527779 5401.563477 53.414551 5572.784668 55.19408 7029.731445 55.886318 5793.123047 57.070961 38322.359375 59.425449 5693.242188 66.015129 6615.574219 70.065887 758252.1875 70.071472 11568.043945 71.086372 50909.105469 84.081284 16684.683594 85.101913 41865.597656 85.318169 13243.930664 86.060204 8565.165039 92.553543 11317.959961 98.060547 36900.699219 100.137962 7374.528809 113.06311 19159.082031 113.071198 714870.9375 113.078522 12209.619141 114.055168 121010.03125 115.086853 75755.789062 116.070808 160239.859375 124.802452 9736.445312 127.086708 85365.890625 133.097122 9477.753906 141.065338 15244.640625 159.076294 313152.125 200.237106 937025.75 210.219711 7847.193848 222.6362 8787.575195 252.240509 9866.388672 252.268143 665458.4375 279.278107 14355.46875 295.205811 14967.31543 295.273987 2378442.75 297.289551 674855.5 298.273621 1065690.625 315.262909 11280.663086 315.300232 295559.65625 341.192688 36476.890625 341.279388 5704906.0 341.346039 28309.730469 341.365417 32294.449219 358.305786 2458771.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347281 PEPMASS=366.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C22H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)18-22(26)19-14-15-20(24)21(25)17-19/h14-15,17,22,24-26H,3-13,16,18H2,1-2H3 INCHIAUX=DAZWRTYZEZBIJY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347281 SCANS=4254 57.070179 21043.029297 58.06501 6264.512695 59.386299 5042.351074 60.369789 5319.568359 60.688148 4848.134766 67.471893 5711.354492 69.315514 5626.379883 71.085609 21835.792969 85.101097 11202.238281 87.069908 10897.757812 87.074768 8560.689453 91.054382 11363.171875 91.351967 5395.073242 92.547577 8039.364746 92.553871 33211.042969 107.049088 14646.18457 107.206139 5225.588379 119.04882 9727.430664 120.079948 7466.193848 123.043678 11092.104492 135.043915 38695.613281 137.05957 450228.40625 137.074799 9915.847656 146.00827 6044.958008 148.075104 21033.148438 149.059311 8035.820801 151.062561 15699.639648 151.074982 132747.15625 152.150345 6056.697754 153.053467 6179.943848 163.075653 6657.418945 165.07843 42929.050781 166.057098 12675.699219 166.08606 709725.125 166.10025 9463.00293 167.058594 10279.197266 180.101654 560671.875 180.116638 8215.055664 182.076126 9344.483398 200.235672 6959.62793 201.239487 7252.397949 212.237671 40165.597656 214.251373 18030.019531 224.236588 19763.345703 226.254318 8148.855957 318.275574 9780.456055 320.284912 63562.640625 348.174683 26103.681641 348.200073 64422.148438 348.218414 47606.117188 348.289062 10220757.0 348.359802 66000.96875 348.377533 77580.171875 348.402283 21079.798828 348.451294 10344.575195 366.299011 1647568.25 389.757629 7411.512695 END IONS BEGIN IONS TITLE=CCMSLIB00016347282 PEPMASS=366.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C22H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)18-22(26)19-14-15-20(24)21(25)17-19/h14-15,17,22,24-26H,3-13,16,18H2,1-2H3 INCHIAUX=DAZWRTYZEZBIJY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347282 SCANS=4255 51.04636 29307.855469 51.710369 26611.412109 57.07085 174825.734375 58.065979 47440.898438 64.287979 28529.734375 71.086403 189500.859375 79.263496 27933.621094 85.101593 143927.375 86.111221 29400.322266 87.070168 153772.703125 91.054871 61552.09375 91.731567 30846.445312 92.547699 63343.0625 92.553879 118791.84375 107.049232 201136.046875 107.870377 28809.474609 119.049339 58400.226562 120.080704 104810.234375 123.044357 62661.53125 135.044205 498072.15625 137.059616 4358888.5 146.060028 41378.488281 148.075989 218411.625 149.059647 60195.871094 151.062592 124386.304688 151.075241 405814.75 153.054825 44046.960938 162.126968 32002.128906 163.074509 59712.09375 164.071014 40418.410156 165.078461 325314.28125 166.086121 7850778.0 174.644012 36245.730469 179.171341 34684.820312 180.101715 5311867.5 180.135239 69616.507812 181.072617 49671.917969 182.078308 53073.890625 183.080124 33161.28125 212.237488 311504.0625 214.251572 157721.78125 224.236099 201838.953125 226.252579 131685.703125 348.174622 199127.296875 348.199768 583207.25 348.220306 392453.875 348.289215 84057856.0 348.359772 523016.65625 348.377411 585894.0 348.404266 206975.453125 366.299561 13067321.0 366.394226 84127.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016347283 PEPMASS=366.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C22H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)18-22(26)19-14-15-20(24)21(25)17-19/h14-15,17,22,24-26H,3-13,16,18H2,1-2H3 INCHIAUX=DAZWRTYZEZBIJY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:4575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347283 SCANS=4256 57.81081 1880.435425 64.649643 1911.492554 67.165024 2486.262207 109.028893 23262.087891 127.038971 7972.900391 137.059982 21384.544922 165.077637 3469.786865 166.086197 31903.039062 169.049561 9431.49707 175.077621 2540.786621 180.101929 22169.558594 200.731491 2251.067871 270.945648 2419.94165 348.289185 406534.625 366.299805 67093.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016347284 PEPMASS=345.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C19H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18(19(23)24)14-13-17(22)16-20/h17-18,21-22H,2-16,20H2,1H3,(H,23,24)/t17?,18-/m0/s1 INCHIAUX=HBLHOLNKARRDLM-ZVAWYAOSSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347284 SCANS=4257 50.22797 57974.820312 55.05508 481367.9375 56.048031 68860.234375 56.050411 689030.8125 57.070751 213568.65625 57.561501 58722.289062 58.90451 52342.890625 71.086273 229369.203125 74.024399 318272.625 75.301582 63703.042969 82.065742 6153135.5 83.049889 178135.28125 84.081352 2201053.0 85.101822 120121.164062 85.537643 76173.15625 86.097122 109796.703125 86.326363 131030.695312 88.039864 583771.625 92.54808 169560.515625 92.554443 250309.03125 98.096809 85660.96875 100.076103 8739049.0 100.083038 120942.523438 101.060204 233681.6875 110.060097 92840.929688 114.091621 154067.4375 128.070633 21178914.0 142.08638 436931.0625 146.069183 106801.234375 146.07254 92981.679688 146.08107 4608937.5 146.092911 148036.640625 156.141068 65420.511719 157.793335 72381.171875 159.076096 73202.0625 197.396652 70807.28125 198.221451 91928.914062 200.217651 159319.46875 200.237122 5761213.0 212.23671 244132.25 226.252502 98271.859375 232.864471 74551.742188 238.252716 1183799.75 252.267487 340532.0 256.226746 694893.25 264.267853 742617.25 266.255859 83313.265625 266.284027 1565063.25 280.263245 213432.828125 281.294739 1954045.0 281.326111 93235.835938 282.278748 4362439.0 284.29425 133407.828125 292.263977 109843.28125 299.275818 153312.28125 299.305817 492629.375 300.289673 1083580.0 309.290131 676431.375 310.273499 12020143.0 327.300079 7629237.0 328.283997 4161088.75 328.323456 150731.546875 345.198853 162793.84375 345.222504 420707.71875 345.240997 317059.15625 345.310699 61643656.0 345.380859 290628.28125 345.398193 469334.8125 345.423676 134628.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016347285 PEPMASS=345.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C19H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-17(22)13-14-18(20)19(23)24/h17-18,21-22H,2-16,20H2,1H3,(H,23,24)/t17?,18-/m0/s1 INCHIAUX=RDUXUAXNDVNKDY-ZVAWYAOSSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347285 SCANS=4258 50.22797 57974.820312 55.05508 481367.9375 56.048031 68860.234375 56.050411 689030.8125 57.070751 213568.65625 57.561501 58722.289062 58.90451 52342.890625 71.086273 229369.203125 74.024399 318272.625 75.301582 63703.042969 82.065742 6153135.5 83.049889 178135.28125 84.081352 2201053.0 85.101822 120121.164062 85.537643 76173.15625 86.097122 109796.703125 86.326363 131030.695312 88.039864 583771.625 92.54808 169560.515625 92.554443 250309.03125 98.096809 85660.96875 100.076103 8739049.0 100.083038 120942.523438 101.060204 233681.6875 110.060097 92840.929688 114.091621 154067.4375 128.070633 21178914.0 142.08638 436931.0625 146.069183 106801.234375 146.07254 92981.679688 146.08107 4608937.5 146.092911 148036.640625 156.141068 65420.511719 157.793335 72381.171875 159.076096 73202.0625 197.396652 70807.28125 198.221451 91928.914062 200.217651 159319.46875 200.237122 5761213.0 212.23671 244132.25 226.252502 98271.859375 232.864471 74551.742188 238.252716 1183799.75 252.267487 340532.0 256.226746 694893.25 264.267853 742617.25 266.255859 83313.265625 266.284027 1565063.25 280.263245 213432.828125 281.294739 1954045.0 281.326111 93235.835938 282.278748 4362439.0 284.29425 133407.828125 292.263977 109843.28125 299.275818 153312.28125 299.305817 492629.375 300.289673 1083580.0 309.290131 676431.375 310.273499 12020143.0 327.300079 7629237.0 328.283997 4161088.75 328.323456 150731.546875 345.198853 162793.84375 345.222504 420707.71875 345.240997 317059.15625 345.310699 61643656.0 345.380859 290628.28125 345.398193 469334.8125 345.423676 134628.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016347286 PEPMASS=327.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C20H42N2O/c1-3-4-5-6-7-8-9-10-11-12-14-17-21-18-15-13-16-19-22-20(2)23/h21H,3-19H2,1-2H3,(H,22,23) INCHIAUX=NMVTXXFSTMLUOC-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347286 SCANS=4259 51.762691 111797.507812 52.834042 120842.460938 54.180962 117940.953125 60.045361 214495.8125 60.4953 128626.671875 69.070541 346808.96875 69.310066 128116.835938 71.086113 168069.140625 71.856178 154719.296875 72.045219 1066640.5 75.908737 144300.453125 80.358551 177387.125 81.832787 202700.0 83.605293 154549.3125 84.596848 154152.125 85.054001 138478.625 86.091751 289472.09375 86.097 5068016.0 88.188278 129542.539062 92.552643 208988.671875 93.714653 147740.546875 104.772697 154859.875 128.10704 8226830.5 145.133209 880530.5 200.23674 918652.875 212.236862 385262.34375 212.848587 169177.1875 266.282562 250653.03125 268.269257 287023.59375 268.299561 13844971.0 327.209717 274154.15625 327.255646 909721.625 327.336456 141084528.0 327.400726 563144.75 327.417297 1042609.8125 344.954895 154478.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016347287 PEPMASS=327.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C20H42N2O/c1-3-4-5-6-7-8-9-10-11-12-14-17-21-18-15-13-16-19-22-20(2)23/h21H,3-19H2,1-2H3,(H,22,23) INCHIAUX=NMVTXXFSTMLUOC-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347287 SCANS=4260 60.045231 1102334.125 69.070633 1068571.125 71.086281 691402.4375 72.045097 4227239.5 79.254898 200999.6875 79.599373 179972.390625 79.711853 197424.0 81.832169 815202.375 81.836731 311798.4375 84.081543 447762.59375 85.101547 361653.4375 86.096962 19706594.0 92.553284 1631339.125 108.361961 237627.09375 112.112053 544357.8125 126.092003 312762.1875 128.106979 31351552.0 145.133133 2167351.5 200.237061 3206246.5 212.237259 791922.875 215.486343 252231.109375 252.269379 369383.0 266.283936 1267041.375 268.299408 49278340.0 285.327209 495081.28125 325.32019 324432.28125 327.165039 404529.6875 327.231689 939694.75 327.255371 2550508.0 327.271606 1962374.625 327.336365 396277696.0 327.399628 2087410.125 327.416992 2827950.5 327.440308 868142.5625 327.485809 533966.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016347288 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Tridecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-17(18(21)22)15-23-16(2)20/h17,19H,3-15H2,1-2H3,(H,21,22)/t17-/m0/s1 INCHIAUX=JCOZISXKNVNDCX-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347288 SCANS=4261 54.22427 66126.929688 56.050381 1543015.25 56.500172 61648.148438 57.070801 1091786.0 57.073341 142063.125 58.065849 87171.476562 59.691311 56806.613281 60.045261 447375.125 66.480087 55330.4375 67.559334 181480.609375 69.07058 139042.21875 70.029312 166971.703125 70.065857 3553754.0 71.086273 1462685.25 74.060593 393666.28125 82.564056 129234.976562 83.085854 213304.546875 84.04496 537254.125 85.101723 1071615.5 87.044609 102152.585938 87.497383 78500.632812 88.039841 5508283.5 88.044777 71914.664062 89.300346 73511.5625 92.551491 592629.1875 95.086166 81880.375 97.101372 166647.328125 98.096741 216186.546875 102.055229 1131769.125 103.039223 288277.34375 106.049957 881551.6875 112.112007 140902.96875 116.07077 268105.125 130.049774 191020.203125 131.033859 6428993.5 131.041306 136655.78125 142.345276 77820.789062 148.060028 305338.28125 180.949463 100647.0625 198.221542 370278.59375 200.237625 705689.8125 210.2211 131127.546875 223.803329 76467.914062 224.236969 8003449.5 242.247437 10489475.0 252.231812 497315.375 270.182129 468747.34375 270.242371 70320720.0 270.289551 252481.109375 270.303406 480044.8125 271.30899 150674.59375 284.257965 6642122.5 284.97821 99128.601562 288.252838 12394299.0 312.252716 471452.3125 312.28717 184052.703125 330.180695 322229.5 330.220673 179198.34375 330.263275 50817712.0 330.344116 2337539.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347289 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Tridecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-17(18(21)22)15-23-16(2)20/h17,19H,3-15H2,1-2H3,(H,21,22)/t17-/m0/s1 INCHIAUX=JCOZISXKNVNDCX-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347289 SCANS=4262 55.736359 128805.898438 55.881611 114350.671875 56.0504 1833368.375 57.070808 1085364.25 60.04525 210956.484375 66.601128 129032.390625 67.559647 170704.8125 70.029221 166117.84375 70.06588 3333493.75 71.086258 1145834.375 72.762283 119217.601562 74.060677 416281.75 82.563972 186448.421875 84.045013 681725.3125 84.081596 201314.578125 85.101791 1261413.0 88.039864 5330807.0 92.548119 181609.03125 92.553322 338196.0 102.055313 1060240.25 103.039101 275328.03125 106.050018 752318.1875 116.070793 223055.0 125.375168 145914.328125 131.033951 7357688.5 131.044083 309670.53125 135.256134 141249.515625 148.059967 248497.765625 148.684479 141708.578125 153.01561 142744.921875 183.45459 134516.015625 198.221619 419332.25 200.237793 859015.8125 204.152954 159717.671875 224.237045 7160164.5 242.221771 319503.375 242.247498 10060721.0 242.272675 213634.328125 252.231613 804939.6875 263.115234 179211.53125 270.182587 568561.1875 270.242401 82609112.0 270.289124 358435.8125 270.303375 515097.0 284.23407 131058.117188 284.258026 7354663.0 284.290009 285241.46875 288.219666 329301.3125 288.252899 13821719.0 312.251038 687510.5 330.183014 369056.25 330.263306 65241540.0 330.343811 363595.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347290 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Tridecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-17(18(21)22)15-23-16(2)20/h17,19H,3-15H2,1-2H3,(H,21,22)/t17-/m0/s1 INCHIAUX=JCOZISXKNVNDCX-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:4601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347290 SCANS=4263 56.050179 7512.682129 57.07074 6594.066895 60.04504 2790.336182 67.607697 2245.179199 69.070572 3268.329834 70.065941 16988.484375 71.086243 6334.018555 73.803284 1974.400269 74.060722 3606.661865 77.2938 2452.445801 81.070641 2271.0979 83.086067 4742.705078 84.044983 2586.902344 85.101669 6422.48877 87.044594 2677.270752 88.039864 27291.861328 89.849579 2344.564697 91.054893 2420.917725 92.550323 5158.966309 95.086037 6678.169922 97.101662 3030.744385 98.984482 11051.219727 99.080544 2558.856689 101.060204 2457.845215 102.055298 6481.875977 105.07029 16775.941406 106.050194 3529.316162 107.08548 3021.786865 108.565483 2365.663818 109.101433 7858.710938 120.878487 2297.178711 121.101013 4485.713379 123.116997 4189.583008 127.111427 2989.685303 131.033844 26059.560547 133.100723 3255.301758 135.117065 3219.056885 137.132202 3351.033203 147.116638 3490.623535 148.075485 7779.060547 149.132309 2566.906738 151.07518 3622.306396 151.14743 2586.792969 161.132492 2498.266113 163.148636 2583.202637 166.288452 2136.705322 174.092026 2666.856445 175.148056 3887.486328 189.163361 3422.34082 194.082397 2583.96875 200.236557 4187.114746 221.648758 3023.8125 224.237091 35561.410156 231.210617 8547.844727 242.24765 46133.214844 249.184494 4085.498291 249.22142 8189.479492 252.232483 2808.752197 253.217117 2898.989014 267.195374 7310.175781 267.23111 8775.725586 270.242462 283678.6875 270.264801 4661.422852 277.216156 23862.818359 284.25769 26144.837891 288.252899 49667.933594 295.192139 4601.786621 295.225952 59166.125 330.162781 2643.730713 330.220245 24206.208984 330.263062 209603.296875 330.296234 5148.816406 330.343811 22183.791016 END IONS BEGIN IONS TITLE=CCMSLIB00016347291 PEPMASS=320.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-19-21(23)20-16-13-12-14-17-20/h12-14,16-17,21-23H,2-11,15,18-19H2,1H3 INCHIAUX=VDYKRNJTWJTLFF-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347291 SCANS=4264 57.068581 16028.012695 57.070881 107658.109375 66.469833 13804.335938 71.086288 115106.734375 75.569344 40822.5 85.101784 68818.601562 90.237694 15393.735352 92.553062 32300.044922 93.045319 15856.952148 93.070557 23096.398438 103.054863 118193.117188 105.070198 635726.0 117.070053 57584.785156 120.080933 3525950.75 134.096359 2231330.0 150.508698 16594.359375 173.022415 16274.999023 177.938675 16756.044922 185.147186 19437.916016 194.015335 17256.044922 302.191833 47450.703125 302.211639 137765.578125 302.22644 112053.789062 302.283783 22120056.0 302.340851 127411.1875 302.355194 157845.40625 302.375854 53812.453125 320.217651 33931.539062 320.29425 4590144.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347292 PEPMASS=320.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-19-21(23)20-16-13-12-14-17-20/h12-14,16-17,21-23H,2-11,15,18-19H2,1H3 INCHIAUX=VDYKRNJTWJTLFF-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347292 SCANS=4265 53.070042 101788.632812 57.068581 111179.789062 57.070839 851697.0 70.359756 120608.210938 70.84388 119332.40625 71.086319 547546.875 75.569656 259597.046875 77.416702 115888.945312 85.101662 373457.15625 92.55043 500404.625 93.070152 164703.15625 93.996017 132186.25 103.05468 608848.5 105.070137 4489548.5 117.069931 462986.09375 120.080887 22183502.0 126.871307 127653.40625 134.096313 13510202.0 134.106735 314747.9375 296.520111 135728.3125 302.19165 401057.03125 302.212433 1037948.125 302.226501 986377.125 302.283661 154640416.0 302.340576 660930.5 302.355621 1148545.5 303.256287 135993.65625 320.294067 31381040.0 329.746307 158214.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347293 PEPMASS=324.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C15H34NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-20-21(17,18)19/h16H,2-15H2,1H3,(H2,17,18,19) INCHIAUX=BKDAGVJHRLWFJC-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347293 SCANS=4266 56.562031 115860.109375 56.564491 39112.027344 57.070831 162474.796875 58.066021 237606.40625 61.27343 28000.300781 62.235889 31184.53125 66.647537 33104.820312 69.070557 54264.144531 71.086311 189496.734375 75.336197 36620.90625 78.340874 34121.476562 83.085793 50735.769531 85.101761 112808.195312 92.55394 54338.382812 97.101913 36677.058594 117.949417 49125.882812 207.34729 37616.449219 226.206116 273901.625 226.252609 52962592.0 226.29985 341753.15625 324.229279 7505560.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347294 PEPMASS=324.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C15H34NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-20-21(17,18)19/h16H,2-15H2,1H3,(H2,17,18,19) INCHIAUX=BKDAGVJHRLWFJC-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347294 SCANS=4267 50.614182 2164.259277 52.843552 2571.837891 54.316631 2291.108398 56.56221 14913.702148 57.070721 21934.935547 58.06599 32377.355469 58.405659 2380.738525 69.070534 5827.57373 71.086159 25112.863281 81.055763 2885.555908 83.085938 7952.181641 85.1017 23083.791016 91.054771 3981.417725 92.550491 24460.914062 97.101753 3032.180176 109.076393 16583.570312 115.938187 2584.953125 120.081093 3068.852051 126.101753 3606.346191 128.106705 2896.314941 135.099411 2901.950195 145.132919 2820.068115 151.076141 4250.541016 152.07872 4661.571777 153.064896 3375.398193 168.113083 6676.258789 170.092224 13076.177734 194.092087 4532.569336 212.102859 45416.046875 213.106522 5840.790039 224.102768 7836.955566 224.611816 3754.826904 224.630447 4709.650879 226.166458 6303.916016 226.205978 40285.867188 226.215988 30650.832031 226.252594 6116686.5 226.288986 27548.205078 226.299622 37034.363281 226.352829 5111.345703 227.892014 4965.377441 241.128433 7244.610352 303.24353 7036.79541 303.27124 419576.59375 303.772919 227862.375 304.27005 22980.621094 306.296448 23322.886719 324.229218 939432.5625 324.270416 4390.968262 324.309479 9353.700195 END IONS BEGIN IONS TITLE=CCMSLIB00016347295 PEPMASS=368.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Tridecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C16H34NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(16(18)19)14-23-24(20,21)22/h15,17H,2-14H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m0/s1 INCHIAUX=YMVFUMLZMIICFS-HNNXBMFYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347295 SCANS=4268 56.050362 402831.5625 57.070751 186784.375 58.065701 40918.222656 62.223309 14356.961914 62.713081 12941.463867 67.054802 16505.652344 67.558937 58670.632812 69.070473 31492.646484 70.029327 32564.720703 70.065857 896056.6875 70.071373 19962.574219 71.086304 216925.328125 71.132339 12690.964844 73.926308 16701.328125 74.060249 24701.376953 74.546013 14147.570312 83.085876 34821.894531 84.04509 151944.78125 85.101692 192366.28125 88.039848 1022437.0625 92.227783 16662.324219 92.548012 30183.611328 92.55423 59701.175781 95.085617 17629.394531 97.101128 27408.261719 98.096481 30665.898438 102.049477 24644.056641 102.055397 315532.71875 118.062401 15325.956055 123.38858 15380.995117 124.937653 27095.634766 142.9478 22626.923828 188.072174 18182.017578 190.215485 17740.964844 198.22197 81426.507812 210.220093 21581.46875 215.939163 16741.15625 224.236969 2108471.5 224.260132 29509.953125 241.482193 16666.410156 252.231583 189013.265625 270.181702 186690.21875 270.193878 138712.546875 270.242371 26654312.0 270.289581 155506.796875 270.303101 164492.015625 288.251892 20510.009766 322.213226 126578.828125 350.295715 34917.441406 368.21933 2232370.5 368.267487 35812.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016347296 PEPMASS=390.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C16H34NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(16(18)19)14-23-24(20,21)22/h15,17H,2-14H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m0/s1 INCHIAUX=YMVFUMLZMIICFS-HNNXBMFYSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347296 SCANS=4269 56.05003 14193.487305 56.248589 11050.029297 56.315639 13621.709961 57.07082 13200.319336 58.732868 11942.107422 69.096672 14681.167969 71.086159 19067.345703 85.102119 15846.217773 92.548912 43685.25 108.867653 16041.96582 119.552094 15409.007812 120.96624 6633715.5 120.989571 24903.539062 138.97644 121935.546875 140.762924 14160.50293 161.629105 16205.741211 161.992554 34329.820312 219.062851 16531.234375 226.25264 286271.46875 232.082092 14856.702148 236.23407 30194.84375 248.234619 395237.4375 264.229523 126070.007812 266.222534 11711.365234 266.244965 727923.4375 266.273834 21985.519531 270.242279 182690.09375 286.076904 15382.101562 292.15683 68884.65625 292.224152 8514893.0 310.236542 21897.443359 333.251953 20025.568359 344.19577 36489.535156 390.200958 774507.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347297 PEPMASS=382.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Tridecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C17H36NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-16(17(19)20)15(2)24-25(21,22)23/h15-16,18H,3-14H2,1-2H3,(H,19,20)(H2,21,22,23)/t15-,16+/m1/s1 INCHIAUX=IIKFJSDQRUWHIE-CVEARBPZSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347297 SCANS=4270 53.95356 22806.554688 54.345791 22928.480469 56.050388 313480.875 57.068211 39466.167969 57.070782 498110.75 58.066051 62277.734375 65.045914 22782.572266 65.610321 27713.003906 65.907021 26544.328125 69.070534 56019.527344 70.065933 205852.90625 70.616837 25799.238281 71.063103 75912.671875 71.082703 42903.609375 71.086258 603073.25 71.516083 30039.388672 72.08149 201393.421875 73.794823 24615.068359 74.060677 30797.263672 77.353416 25317.75 78.492798 25496.087891 83.085808 81473.109375 84.044792 71231.765625 84.081177 85239.046875 85.09684 28942.542969 85.101753 499935.4375 88.076141 230064.96875 92.553329 134755.3125 93.654739 29854.5 97.101257 53531.679688 98.060417 256105.984375 102.048401 43888.855469 102.055313 1387585.5 112.112679 45985.941406 113.662231 30701.949219 116.070801 1574066.625 121.402924 30244.837891 121.817711 31688.480469 126.127663 40568.0 154.843307 28181.730469 198.221375 104121.179688 228.232071 88689.460938 238.252533 5043415.5 240.268265 315352.1875 242.245117 39303.695312 256.26236 144260.75 266.247467 3201805.0 266.277222 76140.398438 284.155151 50791.589844 284.192139 269227.8125 284.206451 173593.625 284.257904 39234468.0 284.310211 241957.21875 284.322937 297746.875 284.341248 90065.34375 336.230225 81825.867188 382.234528 1335824.375 382.43985 337197.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347298 PEPMASS=404.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C17H36NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-16(17(19)20)15(2)24-25(21,22)23/h15-16,18H,3-14H2,1-2H3,(H,19,20)(H2,21,22,23)/t15-,16+/m1/s1 INCHIAUX=IIKFJSDQRUWHIE-CVEARBPZSA-N PUBMED=Tridecanal_Amine_batch3_P3_A6.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347298 SCANS=4271 52.876709 23683.517578 55.834129 26297.490234 56.259529 28710.152344 61.392841 25684.853516 63.11618 27658.589844 69.208969 25813.392578 70.035782 27159.220703 73.8256 26535.646484 76.558868 32769.566406 78.850471 30087.447266 81.136047 28791.236328 84.953377 32772.035156 92.55304 159038.25 102.055397 37577.671875 115.29438 28505.513672 116.070457 55354.914062 120.677399 31734.492188 120.966217 2782236.75 120.973579 29992.324219 120.975433 69661.242188 138.976212 46076.5 238.25325 269475.78125 240.268219 368159.09375 250.250549 356337.03125 256.263062 47995.46875 262.25 711849.0625 266.24823 88406.015625 278.245697 262978.46875 280.260559 7281073.0 280.324768 52783.222656 284.22821 64368.671875 284.257843 882879.9375 303.526794 34570.738281 303.663086 33471.605469 306.146454 64021.960938 306.166687 184116.546875 306.181396 159731.59375 306.239716 26172608.0 306.297424 108110.9375 306.313232 183651.921875 306.936279 40811.105469 321.28775 40784.726562 347.264526 62855.105469 358.211182 55110.179688 377.121368 33526.765625 404.216522 2778911.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347299 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C15H23NO3/c1-3-5-6-8-11(4-2)16-14-12(15(18)19)9-7-10-13(14)17/h7,9-11,16-17H,3-6,8H2,1-2H3,(H,18,19) INCHIAUX=HGRDKSVSOQKPRA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch4_P4_E4.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347299 SCANS=4272 69.070297 1885.517578 92.550873 4826.11377 120.081299 4300.19873 124.075073 2400.239746 134.032516 22827.033203 136.039261 3153.543945 136.075562 67796.3125 136.086044 2548.26416 163.53801 1930.733521 174.073242 3216.06958 174.091522 5876.959961 192.086014 2250.188232 192.101852 11221.132812 202.059647 2663.897705 210.111679 3509.16626 230.155212 2544.296875 234.184494 7600.609375 248.111023 2598.734863 248.163422 24793.730469 248.200394 2969.530273 266.076385 18517.566406 266.119202 9096.930664 266.174927 134006.90625 266.210663 31671.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016347300 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C15H23NO3/c1-3-5-6-8-11(4-2)16-14-12(15(18)19)9-7-10-13(14)17/h7,9-11,16-17H,3-6,8H2,1-2H3,(H,18,19) INCHIAUX=HGRDKSVSOQKPRA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch4_P4_E4.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347300 SCANS=4273 55.055561 6686.423828 56.507019 6336.203125 57.068531 7066.005371 57.07082 50175.949219 63.8307 7176.280762 65.513458 6360.869141 66.542267 41896.785156 81.903168 7669.268066 86.098053 8150.416504 89.654587 7404.733398 92.549828 24685.126953 92.555054 9309.396484 110.060371 97730.625 120.044807 17160.884766 122.051781 11788.325195 122.060158 166049.09375 133.052261 16759.720703 134.059906 292085.125 136.039215 684899.25 136.075424 42439.375 138.054962 22865.914062 145.064011 18290.189453 146.059418 17636.708984 146.096283 32925.855469 147.080002 16313.973633 148.038742 56258.597656 148.075546 46538.542969 150.045059 10846.0625 150.054855 78993.875 154.049988 72992.898438 157.06485 15377.619141 159.067795 35007.449219 159.080566 27887.318359 162.055252 18789.572266 162.091599 80564.625 163.062607 11267.379883 164.107208 71281.320312 165.114563 24934.785156 166.039139 8706.302734 166.049606 394390.71875 166.064011 14066.720703 166.122482 321338.59375 166.136795 14977.374023 174.091156 2566479.5 175.075394 65869.609375 176.106705 130899.710938 177.93515 8623.850586 178.122482 42329.347656 188.107086 32138.166016 190.085938 74067.9375 190.123627 40525.035156 191.09436 15865.670898 192.065216 30642.998047 192.074081 21247.976562 192.101654 4640774.5 192.137711 35323.964844 201.113708 13276.469727 206.117249 107378.90625 208.096497 20538.832031 209.104065 177669.765625 210.112228 1125719.875 218.151443 9651.873047 220.168243 19091.041016 222.185745 47803.867188 230.153564 368829.90625 248.111069 29864.914062 248.164154 4320110.0 248.206497 24574.037109 248.217499 28578.167969 264.159119 11476.916992 266.115173 123771.140625 266.128662 89775.976562 266.174683 17995982.0 266.221954 97688.851562 266.234283 125101.3125 266.250885 39961.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016347301 PEPMASS=187.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NNC(C)=O INCHI=InChI=1S/C10H22N2O/c1-4-6-7-8-10(5-2)12-11-9(3)13/h10,12H,4-8H2,1-3H3,(H,11,13) INCHIAUX=BWRXSMYQWJEGRN-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch4_P4_E4.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347301 SCANS=4274 54.14761 1374.269287 57.070721 8265.319336 57.073219 1779.795898 63.972328 1499.028564 75.056007 89330.101562 75.059341 1181.035645 86.096916 30562.175781 89.071411 14470.294922 89.107819 9175.238281 128.143448 52639.816406 128.222168 1771.649292 131.117889 306003.40625 145.100998 5061.036133 159.099533 5518.994141 168.70076 1926.33606 185.165359 1788.313843 187.095078 7972.257812 187.147034 9114.234375 187.180344 613613.125 187.2155 4584.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016347302 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1ccc(O)cc1 INCHI=InChI=1S/C14H23NO/c1-3-5-6-7-12(4-2)15-13-8-10-14(16)11-9-13/h8-12,15-16H,3-7H2,1-2H3 INCHIAUX=NFSMPQGQSULAHG-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch4_P4_E4.mzML:scan:254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347302 SCANS=4275 55.545399 48755.015625 57.070709 66761.21875 60.29097 21590.265625 70.728989 22015.457031 92.049973 22808.425781 92.548508 55356.164062 92.554512 57309.378906 107.031677 27228.933594 107.049316 33101.085938 109.05265 59026.515625 110.052597 56181.070312 110.060364 1589054.125 110.066269 20924.773438 118.404312 25337.296875 122.052994 27102.044922 122.060089 1457414.75 122.069153 58445.054688 148.088684 54029.496094 149.758087 25577.103516 164.106628 167383.5625 165.114685 3447184.75 166.122543 5928628.5 175.215973 30326.78125 222.114197 36230.109375 222.139999 167263.1875 222.149292 131720.8125 222.185013 22467978.0 222.221298 114514.890625 222.230072 159846.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347303 PEPMASS=478.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C24H35N3O5S/c1-5-7-8-9-15(6-2)25-17(14-10-12-16(28)13-11-14)20(29)26-18-21(30)27-19(23(31)32)24(3,4)33-22(18)27/h10-13,15,17-19,22,25,28H,5-9H2,1-4H3,(H,26,29)(H,31,32)/t15?,17?,18-,19+,22-/m1/s1 INCHIAUX=YTSOULRUOQKGHI-NITVYWBJSA-N PUBMED=3-Octanone_Amine_batch4_P4_E4.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347303 SCANS=4276 53.13718 10719.166016 55.05518 3718.608398 64.508453 2203.426025 69.829536 2293.123535 87.026672 6540.924316 88.039726 3102.253662 91.054672 23654.869141 92.391808 2657.628662 92.550537 7094.999023 95.085732 8081.202637 106.065407 17040.761719 114.037163 9339.030273 114.127983 16263.234375 115.021271 6009.667969 117.070236 3119.648682 118.064903 8422.200195 120.081039 63364.972656 122.060173 5397.624512 126.037033 5086.819824 127.050194 33103.003906 134.059799 4771.598633 141.066452 3495.153076 146.059692 9679.169922 156.047256 8569.501953 159.732483 2869.641602 160.030289 5309.666016 160.042587 71126.078125 160.111877 9700.018555 173.057175 3117.518555 173.070648 19266.794922 178.086304 11849.339844 185.050232 6187.864258 186.057755 4204.648926 187.053085 16294.493164 188.074066 25984.3125 198.050934 4180.019531 201.066132 40723.425781 202.158813 853743.5 206.080826 4512.843262 211.599396 2739.466309 213.064056 4796.183594 215.048126 5392.641602 216.065369 13931.460938 217.096878 5019.775879 218.027023 7116.243652 219.076202 23126.589844 225.103073 3777.671631 231.05574 10598.917969 232.084442 8006.56543 233.091721 48970.773438 241.060806 4034.44751 242.064087 3597.415527 244.078278 6137.569824 245.091415 3127.940186 245.861664 3008.801514 247.074631 27434.148438 247.154602 4391.497559 247.180115 112613.117188 255.112869 26619.662109 257.127655 7634.668945 259.068146 16198.511719 261.080933 6962.331055 270.058105 4036.510742 273.123291 3724.647949 274.089417 4027.848633 275.075745 2755.561035 285.122589 25882.214844 287.084747 10126.200195 287.138153 19681.455078 289.100494 4000.151123 290.085205 4524.448242 302.083801 10338.78418 305.094879 15913.992188 313.118225 5336.694336 316.065125 4071.27124 319.110535 18821.199219 319.201294 44245.773438 320.094391 11112.603516 333.090088 74221.421875 333.131165 4048.010498 348.089935 10354.407227 365.115906 29289.265625 400.257629 16970.117188 478.236694 211521.734375 478.311768 7221.600098 478.339935 7066.161133 END IONS BEGIN IONS TITLE=CCMSLIB00016347304 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1ccc(OC)cc1 INCHI=InChI=1S/C15H25NO/c1-4-6-7-8-13(5-2)16-14-9-11-15(17-3)12-10-14/h9-13,16H,4-8H2,1-3H3 INCHIAUX=VSKQQBKRJADFRM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch4_P4_E4.mzML:scan:243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347304 SCANS=4277 54.335571 32758.375 59.04921 111455.25 63.637211 48231.3125 64.125923 37873.828125 65.981812 39476.28125 66.806107 40061.839844 67.441406 39540.589844 84.297539 49276.917969 92.547653 93264.773438 92.55394 173782.34375 97.296028 42683.847656 103.38015 57897.472656 106.065598 54435.667969 108.044746 53021.472656 109.052872 69423.390625 121.983597 41872.675781 122.060364 57362.898438 123.067642 494625.46875 124.075752 567766.0 126.249313 54158.4375 136.075623 9565650.0 149.119324 278759.75 164.107391 251730.234375 165.114395 315672.03125 178.12265 468789.46875 179.098038 253820.21875 179.130371 42907840.0 179.163467 281784.3125 180.138123 6558110.0 192.138794 64265.417969 193.142441 277262.125 205.182526 72576.710938 236.151688 361748.625 236.200699 52237968.0 236.238922 205442.0 236.250809 341943.96875 236.307327 60190.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016347305 PEPMASS=326.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-10-6-4-9(5-7-10)8-12(15(22)23)16-11(14(20)21)2-1-3-13(18)19/h4-7,11-12,16-17H,1-3,8H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=SANDPFCPZSSKJT-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347305 SCANS=4278 51.39793 3545.494141 56.050289 5302.581055 66.959663 4009.584473 70.028084 7313.47998 71.049637 10763.78125 77.039673 5324.783691 91.054672 6281.03418 92.548859 4808.12793 95.049461 20361.591797 98.060387 187706.484375 99.04406 21978.78125 103.055191 5975.334961 104.372871 4314.062988 107.049248 42458.027344 114.054932 32049.84375 116.070686 195263.546875 117.054626 6565.171875 119.049179 203526.390625 121.064827 49744.828125 122.060097 9839.311523 123.044029 420536.375 123.050743 9802.807617 128.070374 14946.661133 133.064438 6343.00293 135.067642 305517.34375 135.078247 8270.207031 136.07547 176106.40625 136.085953 6484.466309 137.059387 12289.662109 137.30809 4523.381836 137.542023 4963.387695 144.065338 111108.25 147.043777 323470.125 157.064026 9559.03125 161.059265 47911.53125 162.07576 322408.78125 162.089706 10072.651367 165.054337 797840.125 171.079712 12034.570312 172.074905 10690.239258 173.059189 10040.298828 174.076736 10851.382812 174.090836 46326.746094 182.080475 33649.28125 184.116043 4192.773926 188.106766 41911.945312 198.090851 5672.852539 199.074921 15958.775391 216.101486 684098.125 217.084854 6641.333496 218.116241 7681.546387 220.096298 37785.871094 234.111969 763974.625 238.107468 13441.324219 244.09639 21888.158203 262.106812 1162018.25 266.101929 10756.289062 280.052979 25147.197266 280.068176 12601.649414 280.117279 3739314.75 280.181091 28654.150391 280.198914 8329.0 282.397156 5132.189941 290.102051 12547.319336 326.122559 1137352.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347306 PEPMASS=326.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-10-6-4-9(5-7-10)8-12(15(22)23)16-11(14(20)21)2-1-3-13(18)19/h4-7,11-12,16-17H,1-3,8H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=SANDPFCPZSSKJT-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347306 SCANS=4279 50.277431 1928.559082 51.587479 2003.170288 62.513779 2240.664551 62.517052 2125.162598 91.054771 4500.368652 92.55014 5853.734863 92.555161 3803.050049 95.049156 7563.68457 98.054443 5369.279297 98.060349 74625.5 99.044388 6481.151367 103.054268 3173.506592 107.049561 11199.556641 114.054848 7030.972168 116.07074 69739.632812 119.049232 83980.40625 121.064743 16176.786133 123.030731 3503.060547 123.035004 3766.353027 123.044067 181410.40625 128.070389 7203.272949 134.059906 2628.332031 135.067688 89400.25 136.0755 50126.839844 137.05896 3201.936035 144.065369 45713.15625 147.043823 137006.640625 147.055649 6593.444336 148.074478 2418.28125 157.065079 2640.159668 161.059906 12775.063477 162.075821 127628.34375 162.087189 2217.304443 162.089767 4848.601074 165.054352 319319.375 171.079956 6520.013184 173.059387 6218.249512 173.607162 2634.534668 174.078461 2785.47876 174.091049 15482.821289 182.080811 9209.357422 188.105576 12956.157227 198.090118 3507.742676 199.075485 5239.652344 216.101532 218928.109375 220.097092 10906.135742 234.08812 4743.139648 234.112 228751.984375 234.136337 6765.913086 238.108353 2845.291016 244.096725 10474.21582 262.106842 578085.625 280.034729 3629.330566 280.11734 1033690.8125 326.122681 488687.03125 326.204987 5240.207031 326.379242 3795.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016347307 PEPMASS=326.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-10-6-4-9(5-7-10)8-12(15(22)23)16-11(14(20)21)2-1-3-13(18)19/h4-7,11-12,16-17H,1-3,8H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=SANDPFCPZSSKJT-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347307 SCANS=4280 51.467892 2764.640869 54.259178 2741.407227 56.050369 4449.769531 59.028961 2519.234375 59.613121 2387.113525 70.028412 4708.15918 71.049629 3465.875244 91.054848 5394.986816 95.0495 11624.110352 98.060387 109412.578125 98.06675 5075.808105 99.044281 12890.96875 104.121567 3269.015625 107.04924 23124.599609 114.05497 13840.616211 116.062737 6766.333496 116.07077 119451.484375 117.055298 4125.597656 119.049301 111815.9375 120.057983 3732.593262 121.064873 29504.273438 122.060402 5027.095703 123.034828 7645.911621 123.044098 237838.453125 123.053383 5523.42334 128.070435 8869.631836 135.067764 168172.765625 135.07843 5581.26123 136.075592 106221.429688 136.08609 4652.294922 137.059982 6792.515625 143.170181 3041.106934 144.065353 63900.371094 147.043884 199192.265625 156.064987 3998.209961 161.059479 29636.597656 162.075836 197229.703125 162.08989 5288.083008 165.054443 462738.84375 171.080124 5556.762695 172.07486 4617.709961 173.059952 8033.05957 174.075974 5533.382324 174.090591 22964.462891 182.080399 18605.130859 188.106827 25213.953125 196.13237 3972.150146 198.090256 6336.999023 199.074997 8867.348633 216.101608 419709.4375 217.08548 5319.495605 218.117065 4594.195801 220.096588 16347.09082 234.112106 426403.78125 244.096573 15157.542969 252.124176 3052.717041 262.106964 699416.875 280.034821 6505.413574 280.053375 14085.34375 280.068451 10187.75293 280.117462 2191462.5 280.180725 14478.915039 280.198547 5441.027832 290.101685 10118.749023 326.122772 713732.6875 326.203156 6367.605957 326.248138 3541.262695 END IONS BEGIN IONS TITLE=CCMSLIB00016347308 PEPMASS=348.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-10-6-4-9(5-7-10)8-12(15(22)23)16-11(14(20)21)2-1-3-13(18)19/h4-7,11-12,16-17H,1-3,8H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=SANDPFCPZSSKJT-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347308 SCANS=4281 53.635109 2921.547852 66.488991 3061.565674 71.189079 3440.209961 80.136681 3083.599121 87.024803 4180.382324 92.55043 10102.692383 92.555641 3679.963379 107.430527 2867.430176 119.049362 4135.012695 120.051826 3468.145752 123.043694 3811.352051 124.047691 3797.770752 135.067581 4349.178223 136.075363 7501.598145 137.078964 4476.867188 147.043915 4462.938965 151.07518 15033.441406 158.057327 8701.867188 159.04155 7191.700684 165.054276 9915.076172 166.047104 201058.09375 167.031723 30149.699219 167.059692 7632.539551 168.039169 6247.850586 176.06842 6242.351562 183.049973 11323.793945 183.08493 4362.74707 184.05777 348529.5625 184.714203 3233.380371 187.035675 4131.459473 204.062973 113780.484375 207.072693 3889.415283 240.099167 34985.304688 256.124359 4697.009766 258.109283 43156.867188 284.088348 30855.699219 286.104156 13522.720703 300.12323 6531.685547 302.098816 114814.484375 302.128784 48108.753906 312.084656 7046.292969 329.740906 3355.35791 330.054688 4961.793457 330.09375 100032.953125 330.12854 4020.436279 348.01535 19464.892578 348.036102 12276.365234 348.104431 2910185.0 348.193115 19702.025391 348.217468 7147.035645 365.91333 3992.387695 END IONS BEGIN IONS TITLE=CCMSLIB00016347309 PEPMASS=332.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(Cc2ccc(O)cc2)C(=O)O)ccc1O INCHI=InChI=1S/C18H21NO5/c1-24-17-11-13(4-7-16(17)21)8-9-19-15(18(22)23)10-12-2-5-14(20)6-3-12/h2-7,11,15,19-21H,8-10H2,1H3,(H,22,23) INCHIAUX=KUNJMVMWPKJZLV-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347309 SCANS=4282 53.713039 30361.382812 64.155434 45754.800781 71.982643 80591.625 85.018883 53334.71875 85.427948 31237.333984 86.015106 103136.179688 91.054626 601962.8125 92.550171 37530.625 95.049522 290070.96875 119.049217 1302056.375 123.043938 79315.757812 123.08049 101710.054688 136.051697 172900.25 136.075623 49137.324219 137.059616 109577.695312 147.044083 66748.632812 151.049866 131294.453125 151.055573 86246.226562 151.075165 21879172.0 151.100235 143090.6875 151.107513 62763.433594 165.054306 160424.875 168.101715 77562.71875 182.08139 72563.8125 206.999191 37555.503906 222.497498 37573.15625 268.844971 46947.652344 286.143372 476788.03125 314.448975 37797.316406 332.148468 3513774.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347310 PEPMASS=354.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(Cc2ccc(O)cc2)C(=O)O)ccc1O INCHI=InChI=1S/C18H21NO5/c1-24-17-11-13(4-7-16(17)21)8-9-19-15(18(22)23)10-12-2-5-14(20)6-3-12/h2-7,11,15,19-21H,8-10H2,1H3,(H,22,23) INCHIAUX=KUNJMVMWPKJZLV-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347310 SCANS=4283 62.61335 2477.608887 88.531464 6496.318359 90.54171 2788.843262 125.67762 2473.456055 151.07515 4436.800293 159.041534 7397.129883 167.115173 23038.244141 173.057358 14055.750977 186.050186 2472.996338 187.03598 15812.387695 190.083694 82877.226562 227.027527 16307.920898 228.031982 43216.707031 247.080765 11238.261719 294.116486 3291.334473 308.124725 7969.481934 336.120636 12280.814453 354.039642 12848.575195 354.057983 10169.847656 354.130402 1791535.375 354.203003 9987.794922 354.221008 12429.147461 361.800568 2896.885498 END IONS BEGIN IONS TITLE=CCMSLIB00016347311 PEPMASS=359.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C18H18N2O6/c21-14-7-1-11(2-8-14)9-15(18(25)26)20-13-5-3-12(4-6-13)17(24)19-10-16(22)23/h1-8,15,20-21H,9-10H2,(H,19,24)(H,22,23)(H,25,26) INCHIAUX=KIWDPWLNTDUZBE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347311 SCANS=4284 50.77433 2144.151367 55.830631 2630.749756 57.337952 2274.643799 63.245689 2554.899658 71.021004 14972.696289 84.743011 2923.529297 86.01503 4128.730957 90.977058 28301.794922 91.98037 7555.117188 92.55159 3836.804932 100.082428 2913.457031 103.04287 15571.960938 105.343536 3405.828613 107.036507 3376.812744 107.049873 13462.332031 119.049278 13692.979492 120.044449 152322.015625 120.336891 3109.373779 123.044029 35047.6875 131.036407 80992.59375 132.043976 5640.537598 134.059708 6819.180176 135.031097 10869.477539 147.043396 23681.021484 149.046677 14774.914062 158.963791 24781.712891 159.031219 12098.564453 159.967209 15885.375 160.039673 7656.518555 165.054428 30319.226562 177.041748 82305.0625 178.049606 64826.328125 181.037201 16368.039062 191.076752 3681.068359 210.091263 5795.61084 211.075241 7366.326172 211.097015 5864.733398 212.107147 4223.036133 228.032318 3623.009277 233.086731 815702.625 234.090195 39746.609375 238.085739 767038.4375 281.803986 4568.629883 284.025421 38996.929688 284.091125 6505155.5 284.142273 30058.144531 284.157257 40195.128906 284.21347 6937.191895 285.453674 3045.656494 286.406525 4719.17041 313.117432 3962.726318 359.12619 10470.878906 369.882904 3866.578613 374.758423 4446.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016347312 PEPMASS=381.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C18H18N2O6/c21-14-7-1-11(2-8-14)9-15(18(25)26)20-13-5-3-12(4-6-13)17(24)19-10-16(22)23/h1-8,15,20-21H,9-10H2,(H,19,24)(H,22,23)(H,25,26) INCHIAUX=KIWDPWLNTDUZBE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347312 SCANS=4285 54.395149 2258.271729 57.315781 1969.284668 59.98354 2273.432373 60.006882 2250.460938 88.897087 2455.920898 92.550362 3410.880371 94.438263 2365.812744 95.274773 4246.018066 106.488792 2864.679688 127.039742 4596.71875 131.300751 2436.172607 139.615463 3093.509277 142.038437 6237.505371 159.041046 5385.327148 192.023666 8707.155273 212.106842 5406.109375 217.058105 103228.820312 217.073532 1557.549927 234.064362 3563.426758 234.088531 144580.8125 234.106049 2791.46582 234.112732 5387.796387 238.086212 23998.839844 252.099426 30997.630859 262.083069 7411.083008 284.091187 301223.5 306.072998 688002.875 307.19577 2578.622314 313.087738 4151.994141 324.082611 5123.839844 381.00473 8464.251953 381.10498 1218401.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347313 PEPMASS=385.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-13-3-1-11(2-4-13)7-17(19(25)26)22-18(20(27)28)8-12-10-21-16-6-5-14(24)9-15(12)16/h1-6,9-10,17-18,21-24H,7-8H2,(H,25,26)(H,27,28)/t17?,18-/m0/s1 INCHIAUX=NDGDRCMOWWLOJG-ZVAWYAOSSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347313 SCANS=4286 51.584061 1938.000122 77.232033 2650.422607 79.904053 2253.337158 81.315788 2148.658936 89.614471 2258.147217 92.552856 16118.225586 107.048958 2795.123291 134.059875 13872.666992 146.059937 9490.967773 148.075424 82724.710938 158.059753 6784.135742 160.075287 40055.800781 162.054688 181681.84375 165.054321 5713.102539 174.078156 3818.761475 186.054733 11433.455078 192.065109 14448.59375 204.065262 498293.40625 238.070419 4643.467285 276.101166 2675.991943 322.106903 2771.159912 339.132507 18311.160156 385.138397 27124.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016347314 PEPMASS=385.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-13-3-1-11(2-4-13)7-17(19(25)26)22-18(20(27)28)8-12-10-21-16-6-5-14(24)9-15(12)16/h1-6,9-10,17-18,21-24H,7-8H2,(H,25,26)(H,27,28)/t17?,18-/m0/s1 INCHIAUX=NDGDRCMOWWLOJG-ZVAWYAOSSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347314 SCANS=4287 51.01543 6658.395508 51.017448 3158.059326 51.60416 2336.427979 63.782791 2426.821289 92.257858 2691.672119 92.554176 8508.847656 107.049217 24118.1875 111.271187 2800.855957 115.054199 8226.602539 119.049217 6053.712891 119.523598 2775.987549 123.044289 14919.15918 123.871681 3452.913574 132.080582 15922.504883 134.050247 6488.785156 134.05986 95560.132812 136.075485 23747.535156 146.059875 73370.304688 147.043762 9986.182617 148.07547 416215.21875 158.059814 43171.660156 159.067856 12741.405273 160.040344 15050.573242 160.075485 275620.1875 160.094971 4292.737793 162.054703 1240605.875 162.090775 4598.01123 165.054581 36307.71875 172.075684 12095.811523 174.078552 77424.460938 175.086243 22208.763672 176.070404 8899.904297 180.06633 4373.721191 182.08107 8708.666992 185.071335 6020.48584 186.054779 103299.375 186.079514 3979.513428 192.048889 2411.626465 192.065536 82119.523438 194.081161 15243.364258 204.026154 27832.4375 204.049194 45539.1875 204.065292 3478575.0 220.067947 3803.762939 221.073395 3783.820557 221.089905 14273.015625 227.047928 5439.839844 232.083603 7668.355957 233.092361 5978.771973 238.07019 19049.244141 266.11908 4127.678223 276.10141 34247.355469 293.129944 9181.975586 322.104492 28937.125 324.098663 3270.215576 339.089539 4316.498535 339.097656 2615.888184 339.133453 286028.3125 368.091095 6757.260742 385.140747 167043.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016347315 PEPMASS=385.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-13-3-1-11(2-4-13)7-17(19(25)26)22-18(20(27)28)8-12-10-21-16-6-5-14(24)9-15(12)16/h1-6,9-10,17-18,21-24H,7-8H2,(H,25,26)(H,27,28)/t17?,18-/m0/s1 INCHIAUX=NDGDRCMOWWLOJG-ZVAWYAOSSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347315 SCANS=4288 51.01545 9890.585938 51.017559 2981.727295 64.464127 2655.169678 80.129356 3095.043945 92.552368 4928.289062 102.055267 7891.5 103.054947 4107.344727 107.049393 17342.96875 119.04908 10276.098633 123.044159 15351.363281 131.048538 7445.10498 132.080414 20269.691406 133.052155 5342.664062 134.059891 103420.585938 136.07576 25780.9375 146.059845 74251.859375 147.043808 12214.597656 148.07547 507258.875 148.100037 3762.314941 158.05986 53405.414062 159.066864 16101.135742 160.039871 14892.883789 160.065125 6061.711426 160.07547 325516.3125 162.054688 1420831.875 162.082825 8215.249023 165.054474 41367.476562 172.075516 10034.651367 174.078629 94749.273438 175.086487 26987.923828 176.070526 10343.375977 180.065735 6499.512207 182.080566 8651.991211 184.172363 3453.11499 185.07132 6135.748047 185.139709 3304.54541 186.017029 5202.033203 186.054657 118554.335938 187.086716 8276.754883 190.291458 3378.909668 192.047928 4125.954102 192.065353 96870.765625 192.082001 6474.424805 194.081116 13383.548828 200.032776 5385.194336 204.026016 25668.738281 204.034424 29295.396484 204.065277 4137956.0 204.105927 25360.521484 221.091965 18352.353516 232.083572 5105.330566 233.091064 7299.27832 238.070679 28112.5 252.1026 5243.547363 264.101166 4266.972168 266.117035 8724.817383 276.101624 35442.773438 293.128052 12843.095703 303.460815 3976.601562 322.106232 42303.675781 339.090088 7590.630859 339.133209 334642.1875 339.175934 7112.415527 385.087982 7785.055176 385.138672 197421.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016347316 PEPMASS=407.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-13-3-1-11(2-4-13)7-17(19(25)26)22-18(20(27)28)8-12-10-21-16-6-5-14(24)9-15(12)16/h1-6,9-10,17-18,21-24H,7-8H2,(H,25,26)(H,27,28)/t17?,18-/m0/s1 INCHIAUX=NDGDRCMOWWLOJG-ZVAWYAOSSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347316 SCANS=4289 51.46875 2143.937744 62.405159 1972.36792 67.333519 2168.883301 85.211166 2064.090088 85.505661 2398.407471 92.553047 2628.210205 97.746643 2158.959717 117.914673 2867.803711 183.48735 2468.9729 190.084076 10177.610352 198.052399 45079.378906 204.062927 6419.493164 216.06221 7724.254883 226.046997 34156.96875 243.074203 23732.673828 249.961105 2813.415039 260.052673 24130.736328 296.230042 2907.950928 317.126312 3216.749268 319.429749 3197.442139 345.117981 2756.475586 361.116028 8261.136719 398.151764 2868.111572 402.167725 2499.499023 407.120667 162519.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016347317 PEPMASS=407.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H20N2O6/c23-13-3-1-11(2-4-13)7-17(19(25)26)22-18(20(27)28)8-12-10-21-16-6-5-14(24)9-15(12)16/h1-6,9-10,17-18,21-24H,7-8H2,(H,25,26)(H,27,28)/t17?,18-/m0/s1 INCHIAUX=NDGDRCMOWWLOJG-ZVAWYAOSSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347317 SCANS=4290 59.737282 1919.043701 64.711853 2299.658447 77.784683 2250.212646 84.948273 2409.169678 86.805557 2157.985352 92.548729 3421.313965 92.553833 4463.563965 96.00576 2225.438477 190.083282 19837.601562 198.0522 68621.421875 204.062454 10823.237305 216.062943 10920.55957 226.046875 53752.734375 243.073685 44799.269531 260.052155 26674.482422 317.125488 4172.808594 361.113953 13970.746094 364.094116 8614.088867 407.063568 4140.355957 407.120575 322986.25 414.874329 3002.854492 END IONS BEGIN IONS TITLE=CCMSLIB00016347318 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H21NO5/c17-12-7-5-11(6-8-12)10-13(15(20)21)16-9-3-1-2-4-14(18)19/h5-8,13,16-17H,1-4,9-10H2,(H,18,19)(H,20,21) INCHIAUX=BBJMZFROILTZTB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347318 SCANS=4291 55.38295 1991.551758 58.70546 2069.638428 59.351822 2513.447754 62.534908 3146.364502 64.360069 2498.73291 69.070618 22090.607422 73.065536 4778.123047 74.035797 3704.409912 84.081421 7714.992188 88.604172 2444.181885 91.054893 4922.283691 92.553627 9157.802734 94.026756 2380.014648 95.049469 8050.483398 96.080994 10832.157227 97.065048 10127.925781 98.096848 11622.573242 107.049301 34576.351562 112.651222 2688.708008 114.083458 3592.682861 114.091537 80189.976562 114.098297 1828.663818 115.075287 19249.566406 119.040749 5759.925293 119.049294 115715.25 120.080406 3751.632812 121.064934 28715.447266 121.08416 3923.864502 123.044113 238900.765625 126.091408 9509.714844 128.855194 2841.19043 132.101822 224860.921875 133.938553 2957.930908 135.067459 5840.665039 136.075516 61101.414062 137.059418 6993.068359 144.102158 3762.717041 145.797638 2616.07251 147.043869 220965.578125 149.48912 2711.813965 150.091019 2581.568115 151.722137 2621.731445 165.054443 389608.125 181.105423 4332.65918 182.081039 19363.25 187.111725 6870.544922 189.123215 4311.069824 190.124954 7725.428711 192.025146 3737.802734 201.072891 3198.311279 204.138046 39862.800781 214.122086 7284.654785 228.032532 10565.104492 232.132874 686684.75 236.111816 5837.356445 250.090607 7289.758301 250.143341 1245263.875 260.127899 10281.932617 278.137787 11443.148438 296.148743 1631091.125 296.204041 8282.042969 296.218292 12149.526367 END IONS BEGIN IONS TITLE=CCMSLIB00016347319 PEPMASS=318.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H21NO5/c17-12-7-5-11(6-8-12)10-13(15(20)21)16-9-3-1-2-4-14(18)19/h5-8,13,16-17H,1-4,9-10H2,(H,18,19)(H,20,21) INCHIAUX=BBJMZFROILTZTB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347319 SCANS=4292 77.892891 2086.870361 79.531937 5807.386719 85.018967 3834.374512 86.015701 2557.610352 86.496651 2234.333984 92.552582 4056.392334 101.110008 2168.040039 118.481117 2228.865234 118.490852 2255.476562 133.144897 2071.581787 154.083618 226924.28125 159.040878 6270.315918 159.392349 2770.129639 162.013763 23463.458984 187.036133 31683.896484 192.024139 64403.839844 203.087234 3931.94043 211.081848 16612.111328 238.122757 3562.977295 272.125031 20396.123047 284.483063 2799.807861 300.119385 14949.639648 303.642151 2365.125244 318.130615 1518089.5 318.206818 7786.490234 330.91391 2564.906494 337.174591 2889.639893 END IONS BEGIN IONS TITLE=CCMSLIB00016347320 PEPMASS=353.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-11(20)19-14(16(22)23)4-2-3-9-18-15(17(24)25)10-12-5-7-13(21)8-6-12/h5-8,14-15,18,21H,2-4,9-10H2,1H3,(H,19,20)(H,22,23)(H,24,25)/t14-,15?/m0/s1 INCHIAUX=CMRWXSGZQXTAFE-MLCCFXAWSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347320 SCANS=4293 54.932659 8594.998047 56.259399 8019.441406 60.045029 14230.978516 66.253464 10304.858398 71.982689 11020.301758 74.62294 9287.584961 76.78965 23341.029297 82.237923 11121.43457 84.081329 1108501.0 84.085762 11231.77832 85.064957 38111.261719 86.015106 27907.509766 88.29039 14397.827148 89.056717 11067.316406 90.977142 205130.046875 91.054588 10948.807617 92.551666 56997.566406 95.049423 20991.607422 98.113403 11640.294922 102.091797 18539.677734 107.05024 23535.40625 119.049171 163063.421875 121.064873 108517.367188 123.044121 368343.6875 123.050789 9663.532227 126.08255 20465.582031 126.091331 312936.1875 128.070496 52381.589844 128.106827 15681.171875 129.102203 211168.96875 130.086166 958073.5 135.067322 56590.507812 136.075378 174580.96875 137.059479 17614.767578 147.043854 284586.1875 147.11264 36003.394531 148.628036 10606.94043 150.091187 330255.75 150.102722 23993.572266 153.102417 20032.859375 154.085831 29809.320312 155.117294 26902.421875 158.963943 149447.28125 165.054367 498278.5 171.112381 35821.296875 172.096542 249361.65625 182.080856 38709.992188 189.123062 464615.3125 190.122803 22761.480469 200.106628 31344.269531 202.12233 2407010.0 204.13826 208212.734375 207.958176 14270.262695 213.755615 12084.063477 219.148727 259688.828125 220.132629 160054.65625 226.044769 23349.875 226.951248 32437.962891 227.02887 24689.744141 227.047897 83986.96875 230.116821 33160.9375 244.132401 20764.013672 245.163971 12757.408203 247.143585 275360.71875 248.108658 10175.256836 248.127594 635335.125 248.153427 21474.728516 261.159241 40709.753906 261.441406 11769.286133 263.176025 37920.277344 265.154205 1003385.0625 271.143829 13855.22168 289.121552 20938.480469 289.154083 535644.875 293.149261 86752.117188 307.071869 19103.628906 307.090607 59663.933594 307.16452 9519508.0 311.131042 7803.86084 311.159454 387952.71875 311.195129 20787.716797 317.149811 45847.578125 335.158691 34953.769531 353.054932 17559.556641 353.080597 43947.804688 353.169983 6645242.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347321 PEPMASS=375.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H24N2O6/c1-11(20)19-14(16(22)23)4-2-3-9-18-15(17(24)25)10-12-5-7-13(21)8-6-12/h5-8,14-15,18,21H,2-4,9-10H2,1H3,(H,19,20)(H,22,23)(H,24,25)/t14-,15?/m0/s1 INCHIAUX=CMRWXSGZQXTAFE-MLCCFXAWSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347321 SCANS=4294 52.775471 10984.564453 53.615429 6103.765137 65.729874 6688.399414 92.55172 44946.660156 93.786133 17407.865234 97.450333 7336.756348 107.049217 10860.861328 108.042221 12452.054688 109.049713 11142.133789 109.075859 9044.338867 119.107407 8268.444336 123.088448 8671.890625 151.083923 1007766.125 152.031677 33921.996094 152.067947 78177.875 169.094208 28891.472656 170.092651 12826.833984 187.036362 15917.285156 192.062759 19255.992188 193.094757 39980.4375 194.078369 70167.117188 195.086136 74684.257812 211.062698 31866.820312 211.104904 4937040.0 211.136993 28532.888672 211.14653 27652.339844 212.102203 26731.796875 226.119431 223427.90625 227.028473 36116.148438 239.045761 12318.561523 241.130051 51389.296875 243.146393 8608.862305 244.129089 11822.15918 268.102539 204720.8125 269.126129 38746.160156 270.109619 256571.734375 271.140381 25254.322266 315.130188 31965.580078 316.113831 23374.927734 326.957733 8566.914062 329.10672 19567.078125 329.146301 392449.84375 329.176514 7624.59668 331.162079 28404.185547 333.142029 74165.351562 357.141205 187317.046875 375.023895 17600.732422 375.052826 57769.785156 375.072205 41467.996094 375.151764 8380932.5 375.230621 55011.207031 375.250244 60445.195312 375.278748 23630.599609 375.334198 11823.711914 END IONS BEGIN IONS TITLE=CCMSLIB00016347322 PEPMASS=300.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H21NO3/c1-13(11-14-5-3-2-4-6-14)19-17(18(21)22)12-15-7-9-16(20)10-8-15/h2-10,13,17,19-20H,11-12H2,1H3,(H,21,22) INCHIAUX=HSVBSUMCQWNEDG-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347322 SCANS=4295 50.01601 2157.840088 50.35825 1954.586426 66.153641 2559.227783 79.680679 2331.803467 91.039673 3631.87915 91.043129 7256.232422 91.054703 1349194.75 92.54937 6229.561035 92.554893 5787.138672 107.049332 17665.943359 111.627052 2403.486084 119.049011 27937.533203 119.085632 1031776.25 119.103348 7711.168945 120.044579 11479.28418 123.044052 57726.484375 136.075546 214708.53125 136.111893 39170.511719 136.769379 2425.228271 145.133621 6019.911621 146.13736 6303.555176 147.043823 53021.433594 150.078949 4921.157715 151.075302 7940.875488 158.768661 2653.938232 165.043396 3713.840088 165.054413 306285.0 174.593872 2871.126709 182.067841 2676.534912 182.080948 223511.21875 208.096603 2945.557617 226.085938 19610.933594 237.127396 3443.568115 254.153427 151064.359375 283.132843 6187.068848 300.090515 2657.12915 300.103607 11027.992188 300.158752 899596.6875 300.24646 25970.345703 END IONS BEGIN IONS TITLE=CCMSLIB00016347323 PEPMASS=405.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H24N4O6/c1-23-11-20-10-13(23)9-16(19(28)29)22-17(25)6-7-21-15(18(26)27)8-12-2-4-14(24)5-3-12/h2-5,10-11,15-16,21,24H,6-9H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t15?,16-/m0/s1 INCHIAUX=RDVXBKUVBNAWCH-LYKKTTPLSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347323 SCANS=4296 77.191116 3073.905762 82.443047 3280.76416 83.060692 3653.393799 90.216614 2715.983398 92.550194 25678.625 95.060944 7389.973633 96.068466 25065.507812 97.076363 7874.407715 101.292221 5779.756348 107.049553 12543.864258 109.068542 4061.911621 109.076271 267184.59375 109.082031 4240.954102 109.084 6236.334473 110.071449 9434.325195 112.039139 4404.536133 119.049362 3527.337402 121.064873 4740.907715 122.071663 5618.493652 123.0439 9466.263672 124.086998 95919.546875 125.070633 6252.133789 126.102577 84839.828125 136.076309 3404.161377 146.060043 5058.411133 147.043686 9769.168945 148.075485 311203.6875 150.091156 5537.179688 150.102448 36324.773438 151.085831 3017.75 152.081345 11570.019531 153.065567 115288.25 156.076157 4880.75 156.343399 3366.934814 162.09079 10256.135742 162.103119 4196.499512 165.054565 15930.637695 166.085037 5262.822266 166.097473 11862.888672 167.10495 3172.144043 168.076019 6517.067383 168.098862 6248.251465 168.112961 124965.96875 170.092133 450500.96875 178.097137 3459.529785 180.076767 6744.481445 180.112808 110336.101562 181.107346 4621.336914 181.121109 7785.764648 190.086258 34773.226562 194.080002 44924.746094 194.092453 58670.742188 196.071671 13882.669922 197.139328 45730.59375 203.128906 6241.934082 206.092072 11709.756836 207.112549 17872.681641 208.0961 25031.001953 212.1026 331617.15625 222.111618 9576.893555 224.102585 580499.0625 225.110519 42805.273438 227.117462 10042.831055 230.127533 4044.053711 241.128983 393550.59375 244.144165 6324.405273 254.102081 11581.494141 257.098083 5617.196289 271.108582 4536.651367 297.170258 13663.696289 298.126282 18190.544922 315.180939 111224.875 341.160156 5403.526367 358.150085 5200.137695 359.170532 1026354.5625 361.186432 11310.711914 387.165924 17231.314453 405.034973 5639.760254 405.063873 12792.369141 405.176178 2318997.75 405.262054 12065.848633 405.286926 13754.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016347324 PEPMASS=405.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H24N4O6/c1-23-11-20-10-13(23)9-16(19(28)29)22-17(25)6-7-21-15(18(26)27)8-12-2-4-14(24)5-3-12/h2-5,10-11,15-16,21,24H,6-9H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t15?,16-/m0/s1 INCHIAUX=RDVXBKUVBNAWCH-LYKKTTPLSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347324 SCANS=4297 90.977097 34814.34375 91.980309 4796.086914 92.54995 8278.855469 95.060654 3215.772461 96.06826 8842.995117 101.292343 5137.211914 101.512604 2851.468018 102.364937 3143.580811 107.049133 6479.48877 109.076271 103482.726562 117.074669 2577.453857 119.048737 2802.869873 121.063843 3328.269043 123.043556 2996.518799 124.079659 3021.058105 124.086952 38969.386719 125.070633 2666.015381 126.094452 3276.980469 126.102493 30410.488281 147.043381 5190.205078 148.075485 109886.476562 148.086777 3867.446533 150.101822 9354.338867 152.081146 5152.376953 153.065613 40727.128906 158.963806 28942.664062 159.966705 9155.868164 162.090515 2865.604736 165.054718 6428.473145 168.112854 54613.277344 170.092148 183572.015625 170.104965 3499.512451 180.112717 39442.210938 190.086746 16480.128906 194.07991 18896.121094 194.092346 20891.498047 196.071732 5081.23877 197.13974 19490.083984 206.092178 4346.875977 207.112213 4983.494629 208.096268 10288.416992 212.102585 137333.375 222.111938 5437.120117 224.1026 210229.65625 225.110306 14453.982422 226.950592 17087.248047 227.954468 7706.854492 228.021805 31950.185547 241.128998 165487.5 241.154068 5613.505371 244.143326 3262.438721 254.102432 4156.112793 296.006561 6512.069824 297.169495 4116.266602 298.124817 6194.785156 315.180786 48972.714844 359.170502 426154.21875 361.188416 6589.257812 387.165527 5634.209961 405.066284 4660.750977 405.176147 920547.625 405.284515 5788.58252 END IONS BEGIN IONS TITLE=CCMSLIB00016347325 PEPMASS=405.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H24N4O6/c1-23-11-20-10-13(23)9-16(19(28)29)22-17(25)6-7-21-15(18(26)27)8-12-2-4-14(24)5-3-12/h2-5,10-11,15-16,21,24H,6-9H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t15?,16-/m0/s1 INCHIAUX=RDVXBKUVBNAWCH-LYKKTTPLSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347325 SCANS=4298 73.142174 2831.506592 92.55365 4420.52832 93.861633 2558.177734 96.714363 2313.849365 97.076523 2504.916504 103.132423 2685.948242 109.076233 45727.625 124.086952 15289.330078 126.10257 17177.914062 148.0755 53780.570312 148.086288 4872.348145 150.102203 6209.990234 153.065811 18010.320312 162.090698 3980.883545 166.097595 3190.459961 168.112625 20932.792969 170.092346 91210.375 180.113235 17750.962891 181.120453 3011.045898 190.08638 8843.111328 194.078247 5082.5 194.092438 9198.224609 196.1008 2468.12915 197.139893 10967.787109 207.07045 4270.632812 207.111237 3151.17334 208.097061 6028.477539 209.019226 2711.134277 212.102661 53496.433594 224.102631 99241.304688 224.124039 5653.26416 225.110352 3711.876709 241.129196 60460.304688 241.153564 4001.329102 274.743042 2977.409424 298.126984 2989.110107 315.181427 21065.556641 348.16333 3011.460693 359.137238 4627.391602 359.170563 182083.578125 361.187195 3939.579102 369.3172 2790.248779 405.061737 3621.749756 405.176208 400669.375 428.68811 2978.889648 END IONS BEGIN IONS TITLE=CCMSLIB00016347326 PEPMASS=427.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H24N4O6/c1-23-11-20-10-13(23)9-16(19(28)29)22-17(25)6-7-21-15(18(26)27)8-12-2-4-14(24)5-3-12/h2-5,10-11,15-16,21,24H,6-9H2,1H3,(H,22,25)(H,26,27)(H,28,29)/t15?,16-/m0/s1 INCHIAUX=RDVXBKUVBNAWCH-LYKKTTPLSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347326 SCANS=4299 55.83075 2415.955566 60.430309 2809.59375 63.416931 2453.882324 73.557281 2654.263672 75.428749 2868.092529 80.652786 2500.197754 90.9767 3214.309814 92.547684 5355.209961 92.553932 12182.369141 93.530777 2474.712646 102.158737 2619.985352 105.04216 8748.837891 105.048622 2525.425537 106.787666 4636.270996 109.07608 5287.814941 111.052254 2924.158447 112.037079 4061.046631 116.878792 3012.299316 146.068695 10506.730469 148.085144 3175.688721 165.039368 16658.917969 172.072586 12035.946289 174.063934 5061.126465 175.047943 21828.644531 192.074036 72333.101562 202.094345 17159.896484 203.102539 3892.568359 204.062912 47393.9375 216.062485 26220.925781 219.121368 34709.957031 226.950806 3285.67627 230.078552 46859.664062 233.086441 3353.918457 234.084625 55626.078125 242.453873 3142.577148 246.084488 547147.4375 247.091919 9387.319336 258.073639 12691.010742 263.111023 605935.4375 265.057068 3834.166504 275.074615 2789.546143 275.098816 15586.635742 276.06131 3734.688477 276.083771 137922.109375 320.108368 29951.328125 381.152161 21469.791016 383.167694 4220.280762 406.049988 2960.397461 409.147339 16488.970703 427.038269 8985.761719 427.158203 1294560.875 427.27887 9710.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016347327 PEPMASS=459.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H26N2O8/c1-33-23(32)19(12-14-5-3-2-4-6-14)25-21(29)17(13-20(27)28)24-18(22(30)31)11-15-7-9-16(26)10-8-15/h2-10,17-19,24,26H,11-13H2,1H3,(H,25,29)(H,27,28)(H,30,31) INCHIAUX=WVXGPAKLZAMLKM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347327 SCANS=4300 51.01918 2266.42749 55.202042 2455.185059 56.62204 2658.410889 57.694599 2744.790771 91.054932 4127.581055 92.549454 6693.603516 92.554939 6171.172852 107.049316 4739.655273 109.022423 3074.772217 119.049133 12556.12793 120.080856 127756.570312 120.887421 3082.530762 121.064812 9018.229492 123.043953 18738.710938 124.862343 2873.814209 129.970627 3011.622314 131.049484 3779.63501 135.06781 34805.910156 136.075546 95237.25 136.08606 3753.491699 146.05986 182077.21875 146.077087 4043.123047 147.044449 15534.84375 154.76416 2972.4729 160.075043 17440.503906 162.090927 13036.255859 163.075119 9817.861328 165.054504 80365.578125 175.086227 4128.967285 180.101639 156086.40625 180.118027 4088.110596 182.060883 5524.571289 182.081085 6631.117188 188.070404 43484.8125 192.065277 162149.5625 200.070236 54973.074219 206.080933 73575.148438 208.09613 24781.589844 218.080673 4044.126953 228.065048 7183.791016 233.092392 4258.025391 234.076111 21466.521484 235.106812 11057.875977 238.122131 12383.507812 247.107132 35196.289062 252.086105 208965.65625 252.124557 4087.585449 260.091736 29075.832031 278.103455 3440.30249 293.127228 4901.166016 295.126465 6216.328613 298.144012 37370.882812 301.281921 3067.750244 324.067383 3284.894775 335.138336 21336.476562 339.134277 16568.792969 353.149139 49314.003906 368.880554 3486.277588 394.12262 3331.270996 395.159271 57598.875 399.154236 70447.140625 413.170319 221598.296875 413.227356 6593.124512 459.176666 55111.667969 END IONS BEGIN IONS TITLE=CCMSLIB00016347328 PEPMASS=459.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H26N2O8/c1-33-23(32)19(12-14-5-3-2-4-6-14)25-21(29)17(13-20(27)28)24-18(22(30)31)11-15-7-9-16(26)10-8-15/h2-10,17-19,24,26H,11-13H2,1H3,(H,25,29)(H,27,28)(H,30,31) INCHIAUX=WVXGPAKLZAMLKM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347328 SCANS=4301 51.019341 403706.34375 51.07666 79130.84375 52.879848 79201.6875 53.867538 82086.523438 54.081501 86690.5625 60.195278 81720.695312 71.054916 104337.078125 73.785339 101297.632812 77.039581 98365.984375 79.278442 92250.039062 88.039909 200112.984375 91.050034 145558.109375 91.054413 580374.25 92.551773 169015.1875 95.049538 215474.375 103.054588 262810.28125 107.049377 546410.4375 119.049347 1682979.0 120.080887 15795972.0 120.08786 178817.40625 121.064812 1325586.75 123.044121 3124121.75 130.065567 141501.8125 131.049011 823313.375 132.081345 125569.804688 134.060318 106641.945312 135.067719 3194507.0 136.075562 10942977.0 145.064743 140761.21875 146.046982 209182.890625 146.059875 24160302.0 147.043777 3007191.75 148.075577 484871.1875 155.781586 120901.289062 160.075607 2079281.375 161.058548 128641.445312 162.091293 1434472.875 163.074814 1492682.125 164.07045 181825.0625 165.054413 11340957.0 172.075348 408808.40625 174.05513 139607.9375 175.085632 660025.8125 176.070755 272010.09375 180.101639 19202958.0 182.06015 386438.59375 182.080246 625718.0 187.086426 289156.6875 188.070374 4143070.25 188.087631 136188.71875 190.085251 268245.46875 192.065277 25124676.0 200.051376 190199.953125 200.070435 6999013.5 200.089706 212095.25 206.080933 8192419.5 208.096588 3630332.75 216.064697 226090.078125 217.09761 148661.125 218.080612 628615.6875 224.091537 630439.875 228.065125 711926.1875 233.091614 734973.5 234.07579 2446440.5 235.107773 1039335.5 236.092529 122840.6875 238.122177 1067930.5 242.080612 220701.734375 246.076096 123169.359375 247.107437 3273511.5 247.142944 322664.40625 252.086212 24931814.0 260.091492 3692049.75 277.118011 312999.71875 278.100952 197562.515625 290.118103 193099.0625 293.131042 717003.9375 295.127472 749747.875 298.143402 3765912.0 307.143097 285079.53125 311.138245 199254.5 335.138672 2355372.75 339.132965 2429370.5 353.148895 4624937.0 363.13382 183865.78125 381.143707 432679.375 395.159546 4966145.0 395.212646 224429.15625 399.154602 9364135.0 413.170105 19840586.0 441.163574 563836.0 459.175415 7475791.5 459.227905 77593.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016347329 PEPMASS=459.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H26N2O8/c1-33-23(32)19(12-14-5-3-2-4-6-14)25-21(29)17(13-20(27)28)24-18(22(30)31)11-15-7-9-16(26)10-8-15/h2-10,17-19,24,26H,11-13H2,1H3,(H,25,29)(H,27,28)(H,30,31) INCHIAUX=WVXGPAKLZAMLKM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347329 SCANS=4302 50.872131 63032.894531 51.017231 85543.609375 51.01939 274697.25 59.383099 64671.582031 65.039787 67786.953125 76.008003 85306.0 88.039719 219133.140625 91.054298 342692.46875 95.049843 91943.101562 100.6287 72086.46875 103.054848 215917.828125 107.049477 483797.1875 111.630798 74903.1875 119.049278 1254276.75 120.080833 12723328.0 121.064667 829091.3125 123.044083 2498260.0 130.06459 141875.609375 131.048874 626243.5625 135.056961 96825.867188 135.067688 3817054.25 135.078171 122556.648438 136.06752 183098.875 136.075455 8581715.0 145.065018 89827.0 146.046936 184543.640625 146.059784 18882996.0 147.043686 2008152.75 148.075653 345095.96875 151.074509 117802.03125 157.065063 181629.84375 158.060104 81462.828125 160.075287 1996456.375 162.090851 1077506.625 163.075043 1408244.75 164.070419 107794.828125 165.054367 7306369.0 172.075592 265038.8125 174.054657 173847.0 175.086411 274719.0625 176.069977 157500.15625 180.101562 14856640.0 182.060242 319869.25 182.080704 505682.375 187.086319 316190.53125 188.052841 106534.226562 188.057465 78400.203125 188.070236 4212826.5 190.086075 203761.953125 192.065186 16208804.0 200.070282 6247899.5 206.060608 100703.851562 206.06601 131330.8125 206.08075 8043951.0 208.096497 3008740.25 216.06546 342322.875 217.096344 126051.992188 218.081116 595295.5 224.091156 527290.6875 228.064865 649288.4375 233.092072 412971.03125 234.075409 1775360.125 235.107071 763647.0 238.122147 1165170.375 242.082123 119312.828125 247.107193 3842809.25 247.134781 109973.617188 247.144836 110694.984375 252.065369 287262.75 252.086075 20077654.0 260.091217 3660616.75 265.133453 188297.5 277.118896 245455.546875 278.101685 304020.46875 290.116852 262668.71875 293.131165 618148.1875 295.12851 631089.375 298.142975 3823012.5 307.143738 182694.625 311.137878 129935.9375 335.138 2349555.0 336.122375 139281.03125 339.133301 1410418.25 350.139954 106605.226562 353.148682 5426014.5 363.136627 144698.34375 381.14444 429211.03125 395.159363 5986781.5 395.2117 166262.859375 399.113678 100702.304688 399.154175 6748184.5 413.169769 23799110.0 413.284668 140847.03125 427.148895 93364.0625 441.167145 357002.875 441.683075 109319.054688 459.175171 4859972.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347330 PEPMASS=481.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H26N2O8/c1-33-23(32)19(12-14-5-3-2-4-6-14)25-21(29)17(13-20(27)28)24-18(22(30)31)11-15-7-9-16(26)10-8-15/h2-10,17-19,24,26H,11-13H2,1H3,(H,25,29)(H,27,28)(H,30,31) INCHIAUX=WVXGPAKLZAMLKM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347330 SCANS=4303 53.459068 5322.022461 53.461781 49434.875 59.219681 2914.930664 61.992081 2600.591309 79.027138 2568.632812 84.709846 2421.959229 100.159714 2941.231445 107.049683 4607.041992 120.287399 5106.498047 126.589203 3068.63623 144.516754 3201.583984 151.074753 6280.693848 160.663788 2990.091553 164.070129 8385.737305 171.749252 2787.928223 176.14325 7920.916992 177.146347 11874.860352 178.084915 3004.378662 186.064133 5877.935547 186.088684 19228.230469 202.068726 3071.80542 202.083466 340343.0625 230.054993 3709.538818 230.058807 1981.876831 230.078293 100249.460938 242.077667 12685.777344 256.094238 27123.964844 271.104828 8948.696289 274.068085 40444.335938 286.826874 3154.568604 298.107452 7952.526855 300.083374 24874.513672 301.090668 4402.173828 302.062408 11308.192383 302.095917 4335.126953 317.110107 187972.53125 344.111359 17761.986328 360.121857 5274.423828 410.460724 3002.41333 435.15332 16253.601562 481.157227 942933.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016347331 PEPMASS=391.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC(Cc1ccc(O)cc1)C(=O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H22N4O6/c23-13-3-1-11(2-4-13)7-14(17(25)26)20-6-5-16(24)22-15(18(27)28)8-12-9-19-10-21-12/h1-4,9-10,14-15,20,23H,5-8H2,(H,19,21)(H,22,24)(H,25,26)(H,27,28) INCHIAUX=ADTRROFYWITFAE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347331 SCANS=4304 50.43528 2032.958984 56.923512 2129.36084 61.207619 2628.170166 66.5261 2697.624756 72.608597 2579.940186 76.465347 2892.506104 78.612473 2602.425293 82.053528 3006.778076 83.060783 3987.962646 90.977173 15006.297852 92.550751 8656.454102 94.531891 2655.292236 95.060783 11709.527344 104.992653 20406.279297 107.049362 6247.077148 110.071487 510477.5625 112.087143 3559.314697 119.048813 2976.905029 123.04454 2763.78125 124.087143 4536.639648 134.071732 3249.127441 136.086029 3719.151123 138.065979 11937.086914 144.280396 2661.19751 146.060043 2827.50293 146.070862 4921.288574 148.063004 3864.303223 148.075439 171421.390625 148.087616 4471.016602 152.069046 6218.998047 152.081604 201612.78125 152.094788 2996.864014 156.076553 472932.0625 158.963715 4368.989746 164.08165 102658.132812 164.270828 2730.572754 165.054565 10538.522461 167.977814 2955.621582 172.979416 20904.630859 173.171616 2567.9375 173.759277 2792.255371 180.07637 125955.617188 181.107849 3110.137207 182.092911 4084.373535 183.669357 2717.181885 186.99527 9505.763672 189.060989 16436.503906 190.086014 39977.28125 192.076309 24900.222656 194.08107 72743.367188 194.611267 2618.397949 198.072525 2421.27002 198.087006 150197.5 207.071014 29298.548828 208.096375 81627.1875 210.086945 316959.46875 227.113922 9282.290039 228.111572 4908.974121 229.031998 7594.987793 230.128876 11435.017578 234.458817 3245.422607 235.858963 3262.580078 240.966034 6214.260254 242.129791 10573.036133 247.063431 22239.445312 254.081711 1824.106812 254.1017 103115.25 254.983521 4919.618652 271.076843 4078.205566 274.118866 3571.636719 285.09375 5971.271973 286.095306 4908.557617 299.149017 12708.710938 301.16449 10993.018555 323.005585 3360.734131 345.120972 3558.476074 345.154755 160533.953125 354.89093 4100.32959 373.148285 9436.613281 391.160156 359448.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016347332 PEPMASS=391.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC(Cc1ccc(O)cc1)C(=O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H22N4O6/c23-13-3-1-11(2-4-13)7-14(17(25)26)20-6-5-16(24)22-15(18(27)28)8-12-9-19-10-21-12/h1-4,9-10,14-15,20,23H,5-8H2,(H,19,21)(H,22,24)(H,25,26)(H,27,28) INCHIAUX=ADTRROFYWITFAE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347332 SCANS=4305 50.44416 2232.291016 53.461239 2438.002441 55.018921 2389.21875 57.462139 2552.943359 66.966347 2746.378174 81.045357 2966.614258 82.053383 3971.779541 83.06076 6159.60498 92.549026 11894.481445 92.55529 6462.95166 95.060852 17699.558594 99.043449 2871.70874 106.065277 5530.052246 107.049553 6333.432617 110.071503 727970.9375 112.086899 5966.531738 115.95372 3634.265137 120.080467 3806.439453 123.044403 4211.894531 124.087227 4947.128418 136.075897 6931.355957 136.086243 4873.196289 138.066071 12670.257812 146.071396 3979.95874 148.062988 3135.5354 148.075485 226367.296875 149.023071 13031.974609 152.08165 277442.5 152.094635 3658.438721 156.076599 658930.875 164.081635 149706.59375 165.054672 20851.605469 166.085342 3315.284912 166.097992 4837.143555 180.076447 197926.046875 180.092941 5261.67627 182.092743 5704.83252 190.086029 49647.988281 192.046036 2998.937744 192.076462 41168.683594 194.062851 5362.798828 194.080872 114873.5 198.087112 221194.40625 207.972412 6623.880859 208.096252 110059.640625 208.112503 9539.693359 210.08699 469461.25 227.113586 11682.470703 228.113708 4684.080078 230.128738 13469.898438 240.113312 3849.424072 242.128235 13063.371094 254.101791 158836.9375 254.128906 6059.490723 274.11853 6567.686523 282.119659 3532.376953 283.155121 5301.810547 299.14856 27141.230469 301.165466 14134.530273 309.057648 3164.20874 323.531372 3295.585938 327.144714 7696.913086 345.154938 243765.703125 373.1492 13146.75293 391.1604 550491.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347333 PEPMASS=413.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC(Cc1ccc(O)cc1)C(=O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H22N4O6/c23-13-3-1-11(2-4-13)7-14(17(25)26)20-6-5-16(24)22-15(18(27)28)8-12-9-19-10-21-12/h1-4,9-10,14-15,20,23H,5-8H2,(H,19,21)(H,22,24)(H,25,26)(H,27,28) INCHIAUX=ADTRROFYWITFAE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347333 SCANS=4306 62.982349 3088.945312 70.88456 2219.143799 73.027786 2461.210693 81.183197 2569.628662 83.580383 2365.656982 92.548302 5162.319824 92.554489 10742.324219 95.010536 4823.556641 110.071251 9828.256836 112.037117 90702.90625 132.05304 55409.699219 133.036606 2995.786133 150.01384 6078.624023 160.047836 69349.601562 164.082138 3439.899658 172.072403 5427.322266 178.042618 2878.544189 178.05835 90669.570312 187.036713 5927.932129 188.079224 13313.896484 189.060822 6861.094727 202.058426 5621.119629 203.089706 3932.926514 204.062363 9736.748047 205.104965 4860.151367 207.071198 12257.794922 208.07457 4245.13916 209.075455 10024.696289 216.062317 7640.970215 220.068237 21905.363281 229.032257 7514.377441 230.077728 23685.722656 232.068893 144235.203125 233.076187 11712.780273 249.095291 299575.96875 258.07309 7784.888184 276.08371 1095204.125 277.059631 4486.519531 277.126099 12560.089844 285.092987 6667.742188 286.096008 9928.696289 306.092621 8298.458008 367.13623 4097.152344 395.12912 3530.01416 413.142334 978522.625 429.54538 3780.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016347334 PEPMASS=340.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21N3O6/c16-15(24)17-7-1-2-11(13(20)21)18-12(14(22)23)8-9-3-5-10(19)6-4-9/h3-6,11-12,18-19H,1-2,7-8H2,(H,20,21)(H,22,23)(H3,16,17,24)/t11-,12?/m0/s1 INCHIAUX=PVBJZPXAPQPEGD-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347334 SCANS=4307 54.55917 2171.316406 66.688667 2355.945557 67.696442 2092.983643 68.381973 2484.148682 70.062088 5842.52002 70.065826 101873.773438 72.57859 2642.510742 82.575012 2217.655273 83.226303 2464.404053 91.054367 2578.810059 92.55233 11208.775391 101.207413 2769.023438 107.049377 2739.20752 113.063026 4315.534668 113.071152 150978.5 113.077293 3125.499756 113.079117 5117.641113 114.055092 9972.737305 115.086647 3419.238281 116.071022 16930.333984 119.049248 46634.773438 121.065292 5355.783203 123.03492 2772.994141 123.044121 118746.703125 123.050774 2030.188599 126.002907 2566.120361 135.067749 83546.734375 135.078247 3044.871582 136.075623 29123.453125 137.059326 3316.09375 146.059753 24918.787109 147.043823 102732.6875 159.076141 31348.144531 162.054779 42092.726562 165.054443 367417.375 170.209198 3041.562988 174.158737 2502.203125 176.102402 2872.46582 182.080292 9635.201172 188.106812 7250.786133 190.123093 2601.738281 192.065369 8510.477539 193.99942 3053.690674 205.281952 2546.572021 216.101257 5221.981934 231.11264 56169.449219 233.105362 5929.713379 233.128067 93912.96875 233.151306 4612.247559 234.112076 64322.441406 251.138367 12154.637695 264.455139 3399.705566 265.666351 2704.969482 277.117828 1149571.875 279.133362 24703.332031 280.117065 17493.673828 294.144104 55761.578125 297.142639 15615.646484 300.061951 3441.824219 305.112457 11814.337891 323.123077 760986.125 340.149384 85983.929688 340.216064 3404.109863 340.393646 5307.140137 END IONS BEGIN IONS TITLE=CCMSLIB00016347335 PEPMASS=340.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21N3O6/c16-15(24)17-7-1-2-11(13(20)21)18-12(14(22)23)8-9-3-5-10(19)6-4-9/h3-6,11-12,18-19H,1-2,7-8H2,(H,20,21)(H,22,23)(H3,16,17,24)/t11-,12?/m0/s1 INCHIAUX=PVBJZPXAPQPEGD-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347335 SCANS=4308 50.573441 10975.132812 69.278389 15771.52832 69.700729 12454.529297 70.065826 958754.5 70.06929 19181.1875 80.779579 14583.499023 86.060379 19028.005859 92.550003 50367.199219 95.049507 35137.054688 107.050049 31243.103516 113.071098 1755054.375 114.05513 69396.523438 115.086327 34898.914062 116.070709 101875.679688 119.049248 289146.4375 121.06485 35155.621094 123.044037 670582.0 133.06456 13524.837891 135.057053 17067.919922 135.067703 743708.0625 135.078079 28134.740234 136.0755 278802.53125 137.058868 31263.302734 143.079926 13004.03418 146.05957 223355.84375 146.069946 23295.589844 147.043808 661909.0625 147.055756 26211.386719 159.076187 253697.796875 162.054657 298365.75 165.054337 2168949.25 171.078735 13788.102539 176.102402 33558.355469 182.080826 121757.273438 188.106644 56168.410156 190.121643 31953.666016 192.065353 63413.574219 202.083908 14557.6875 214.086166 24205.8125 216.101532 41421.585938 231.08992 29346.84375 231.112106 446940.71875 233.127945 678600.25 234.111893 429899.625 251.13797 106174.625 277.054688 67707.320312 277.066864 30979.654297 277.117676 9135671.0 277.179871 61629.917969 277.198608 23341.595703 279.133636 191524.890625 280.11676 76157.640625 294.144012 529041.5625 297.14444 66794.171875 305.112915 161607.71875 323.122894 5783362.0 323.200714 32222.238281 340.105133 17845.675781 340.149292 782384.5 340.191315 27771.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016347336 PEPMASS=340.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21N3O6/c16-15(24)17-7-1-2-11(13(20)21)18-12(14(22)23)8-9-3-5-10(19)6-4-9/h3-6,11-12,18-19H,1-2,7-8H2,(H,20,21)(H,22,23)(H3,16,17,24)/t11-,12?/m0/s1 INCHIAUX=PVBJZPXAPQPEGD-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347336 SCANS=4309 54.747021 76665.679688 57.586418 75242.171875 59.321171 64574.226562 65.0812 62440.65625 66.690269 63187.363281 69.278427 90392.03125 70.065857 5981237.5 92.549942 85697.664062 95.04953 141540.203125 107.050346 155151.5 111.152893 93863.039062 113.071159 11290800.0 114.054993 464729.84375 115.0867 138765.109375 116.07074 750035.1875 119.049248 1553746.25 121.064682 220953.296875 123.03495 140650.984375 123.036507 76640.59375 123.044083 3688076.0 135.067734 4304855.0 135.078384 133647.109375 136.075546 1786108.625 137.059692 161434.8125 146.059845 1422064.375 147.034912 55330.101562 147.043915 3321617.0 152.835663 82052.195312 159.076447 1371101.5 162.054657 1890079.625 165.054459 12660093.0 176.103104 266896.875 182.080841 778717.375 184.363785 94057.203125 188.106583 433799.21875 190.122559 196230.921875 192.06514 432487.78125 216.10144 268446.09375 231.112228 2920897.25 233.109497 71605.53125 233.128021 4288695.5 234.112183 2451537.0 251.138428 723665.5 259.108398 91358.335938 277.000397 102171.179688 277.054932 437527.375 277.068146 251967.03125 277.117859 54518212.0 277.168274 272536.25 277.18042 340483.71875 279.133698 1282597.625 280.117401 477401.90625 294.143982 3324098.5 294.17749 156809.5625 297.144409 499377.21875 305.113373 833076.8125 322.137726 176221.4375 322.975403 91948.890625 323.123138 33351890.0 323.20105 166869.96875 340.149841 4692056.5 340.184235 99298.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016347337 PEPMASS=362.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21N3O6/c16-15(24)17-7-1-2-11(13(20)21)18-12(14(22)23)8-9-3-5-10(19)6-4-9/h3-6,11-12,18-19H,1-2,7-8H2,(H,20,21)(H,22,23)(H3,16,17,24)/t11-,12?/m0/s1 INCHIAUX=PVBJZPXAPQPEGD-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347337 SCANS=4310 69.184891 9552.820312 76.504662 10557.452148 86.273903 11991.069336 90.53109 12040.362305 92.047318 34707.632812 92.549217 38559.597656 109.037323 24200.611328 110.045326 18276.439453 126.856781 10293.536133 137.068542 93492.320312 138.052383 723836.75 138.061295 16289.429688 152.079727 13398.19043 153.063263 1122263.25 155.078842 120288.609375 158.056885 18939.582031 160.072906 41778.886719 164.031815 24303.951172 180.073868 28525.703125 181.058136 560949.875 182.065643 41561.648438 183.073853 45479.226562 197.076721 25993.814453 198.084702 2528681.0 204.063019 234513.640625 229.130798 346908.8125 255.109421 49982.460938 272.136322 381297.03125 273.121063 29946.900391 299.099213 107014.648438 300.132324 58818.613281 301.115204 524986.6875 302.099365 43187.34375 302.621216 11025.657227 316.126251 255902.8125 319.125702 328465.40625 344.426361 11844.160156 345.105042 3319599.25 345.191956 24505.806641 362.010681 16591.580078 362.037994 49852.449219 362.055573 33276.050781 362.13147 6732918.5 362.205963 35992.046875 362.22525 51387.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016347338 PEPMASS=362.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21N3O6/c16-15(24)17-7-1-2-11(13(20)21)18-12(14(22)23)8-9-3-5-10(19)6-4-9/h3-6,11-12,18-19H,1-2,7-8H2,(H,20,21)(H,22,23)(H3,16,17,24)/t11-,12?/m0/s1 INCHIAUX=PVBJZPXAPQPEGD-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347338 SCANS=4311 50.791031 2279.891357 58.87355 2175.966309 71.134193 2431.534668 74.028084 2243.924561 90.53212 3476.206299 110.045067 2716.785645 111.346764 2743.868652 135.067093 5813.740234 136.075531 3135.989014 137.068192 11602.140625 138.052368 110018.921875 151.579651 3199.452148 152.079803 5145.033203 153.063248 157212.21875 153.075989 4015.194824 155.078903 16680.832031 160.073547 4931.583984 164.031479 3847.45459 165.054672 2591.265625 181.057999 70634.445312 181.073624 4245.152832 198.084702 314807.46875 200.705902 2953.76709 204.063126 31243.126953 206.348709 2406.539551 216.412338 2281.547119 226.015137 3487.86499 229.130875 29947.267578 255.109772 3823.5896 272.136871 31206.328125 273.120331 4628.255859 299.100555 3921.428467 300.124939 14639.477539 301.115265 60763.515625 302.098938 5951.505859 316.126404 22521.320312 319.125488 32528.230469 345.105042 240363.046875 362.131439 859131.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347339 PEPMASS=327.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-12(14(20)21)6-5-11(19)8-17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=HEEPCHKPZBMISH-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347339 SCANS=4312 50.529049 2170.137695 56.051022 6351.565918 58.803429 3200.211426 70.280006 3092.496582 82.066933 10945.319336 84.082314 12289.542969 91.055458 3140.744629 92.058777 3324.55957 92.55262 5869.850586 95.050201 4506.774414 96.053627 3486.991699 98.054733 4262.168457 98.061623 49710.453125 99.045433 5816.519043 99.058151 6067.257812 99.064957 25327.150391 100.070229 7776.752441 100.076027 116205.664062 103.056236 3684.335205 107.050758 10793.855469 108.053848 5452.98291 114.056618 8809.207031 116.070686 56153.898438 117.074074 31157.316406 119.049187 44155.558594 120.052498 51015.945312 121.064796 13436.636719 122.061768 3022.484863 122.069557 10261.677734 123.035927 6525.581543 123.044022 137751.953125 124.047363 100339.726562 128.070572 78465.007812 135.06781 53135.878906 136.07341 48264.179688 137.060974 2790.323486 137.079056 36906.164062 138.064529 4654.814941 144.065308 32321.634766 145.069168 21153.53125 145.097809 6362.151855 146.080582 25609.257812 147.043777 78856.0 148.04718 87575.992188 148.07515 3390.055664 161.060684 6277.249512 162.063461 12448.950195 162.075638 114771.734375 163.079391 74248.3125 163.108597 3967.362793 165.034119 4191.020996 165.054367 191359.515625 166.044464 6442.771484 166.057724 249070.765625 172.084229 5291.28418 174.063492 4569.381348 175.08136 3456.44043 175.095184 6799.916504 182.081253 15552.543945 183.085129 6494.331543 185.990494 5358.048828 189.110855 9600.458008 192.065155 6046.597656 200.080093 5564.604004 202.123672 5507.345703 216.101547 28941.314453 217.104813 245074.21875 217.135681 3880.515869 218.11853 7521.644043 220.097504 3445.958984 221.100189 6295.177246 234.112076 46505.761719 235.081085 4442.936035 235.115265 240750.65625 245.099472 14686.124023 246.112488 19614.193359 262.107178 52460.316406 263.110413 693308.625 263.137482 47762.027344 264.122772 11066.335938 280.117462 104953.742188 281.056244 9156.276367 281.07074 4374.162109 281.120667 1322732.125 281.147034 53409.414062 291.133209 4018.557861 292.116882 43055.851562 309.111023 4024.187744 309.143707 33795.460938 314.620087 2946.932861 327.083893 4340.641113 327.124878 669222.625 327.153351 50619.503906 327.33606 8064.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016347340 PEPMASS=327.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-12(14(20)21)6-5-11(19)8-17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=HEEPCHKPZBMISH-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347340 SCANS=4313 55.055061 26158.974609 56.050289 12324.481445 61.271999 3230.601562 66.088463 3562.309082 71.096779 4298.541992 74.024307 41023.761719 82.058487 5386.317871 82.065651 361729.71875 84.076202 7400.007324 84.081306 138327.34375 84.085327 2758.961182 91.05468 4413.097168 92.549294 5785.836426 92.554611 5607.794922 95.049316 3635.359375 99.091904 9115.720703 100.075996 233876.953125 101.05983 5072.610352 102.091751 6827.474609 107.049347 5398.390137 114.055397 4432.589844 119.049057 37171.882812 119.526428 4253.891602 121.064774 58582.78125 123.044006 72236.226562 127.086456 7341.632812 128.050781 13810.451172 128.070541 1890377.0 128.09024 13882.295898 128.096069 5156.986816 135.067444 7568.63623 136.07547 75623.453125 138.090057 3852.356201 143.081314 29769.25 145.097061 53351.222656 146.068604 5036.878418 146.080933 330456.15625 146.093155 7489.630371 147.043823 52190.261719 148.075455 37973.636719 150.013672 5521.800293 150.091187 62042.058594 163.107193 35870.828125 165.054291 164961.140625 174.09227 8277.799805 176.10675 5085.82373 182.080811 65934.695312 191.07666 46926.023438 192.065521 11847.533203 194.081436 16599.423828 195.132812 3766.526123 200.106918 11437.189453 202.122711 19005.736328 217.133713 25028.611328 218.117004 82113.203125 219.148361 17874.101562 220.096756 30586.464844 220.131943 41935.277344 225.125763 19055.240234 236.127167 33105.414062 237.160126 12217.214844 245.128387 4930.584473 246.111816 63896.570312 248.127029 9312.28418 252.024017 9662.407227 263.138519 383950.34375 264.101776 3050.20459 264.122345 170610.21875 281.149017 632933.25 285.093994 7997.20166 286.096313 37033.820312 291.132294 21363.009766 292.117065 60408.992188 309.116455 7941.062012 309.143677 405443.53125 310.12793 7806.539062 327.154236 1586197.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-12(14(20)21)6-5-11(19)8-17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=HEEPCHKPZBMISH-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347341 SCANS=4314 53.623852 2734.939941 55.055069 5054.064941 55.215511 2291.577148 56.05035 30093.822266 72.721619 2315.58252 74.024338 6984.730957 74.262199 2543.607666 82.065727 87941.203125 84.081337 60588.527344 86.997017 2747.101807 92.549377 3759.339355 92.554237 3087.720215 99.092003 8871.706055 100.076073 442696.0 101.059914 4219.214844 102.091537 3479.290039 107.049561 9262.094727 119.049103 19058.324219 121.064911 20458.548828 123.044144 44724.207031 128.070602 411630.3125 133.06427 3254.462646 135.067856 2660.811279 136.075333 19788.865234 143.081589 13535.518555 145.096893 28504.466797 146.06131 5358.95166 146.072235 1993.012207 146.080994 101995.929688 147.0439 33273.21875 148.075516 7546.166992 150.091461 12879.486328 163.1073 19729.755859 165.054459 85731.179688 174.090363 2940.763184 182.081436 29715.025391 186.075653 5598.246582 192.065369 19831.765625 200.106415 6141.731934 202.12178 15443.919922 204.138535 4264.377441 217.133698 6661.222168 218.117294 26072.841797 219.148788 5333.447754 220.096725 6303.624023 220.131927 13238.829102 230.042923 3562.799316 234.112869 9595.668945 236.128281 3747.955078 238.071045 5360.709961 245.127182 2987.499268 246.111938 79449.539062 248.126938 4411.021484 252.023956 9570.09375 263.097687 3729.487549 263.138672 208428.109375 264.122589 53820.457031 281.149139 199282.46875 291.132904 21258.341797 292.117249 124372.21875 309.143768 161364.015625 310.127686 7537.615723 327.056458 4295.064941 327.154327 418394.46875 327.336578 5612.668457 344.882141 2814.310303 END IONS BEGIN IONS TITLE=CCMSLIB00016347342 PEPMASS=349.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-12(14(20)21)6-5-11(19)8-17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=HEEPCHKPZBMISH-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347342 SCANS=4315 76.738007 3064.76001 82.780052 3969.110352 87.282387 5358.683105 89.021156 3273.330811 90.977188 31818.445312 92.548729 4722.536621 92.553543 6738.652832 100.532211 4142.665039 114.488197 3391.79541 119.173958 3709.322021 136.037003 17357.443359 142.026215 4985.712402 150.052689 26745.224609 162.091263 25521.224609 165.054169 28304.771484 166.016769 4067.452637 166.047363 5101.653809 167.078888 148591.0625 168.062866 206263.703125 185.054977 4864.958008 185.089462 676962.4375 185.89357 3531.624756 196.596664 3187.240234 204.062531 29290.318359 208.096527 147862.984375 208.116348 8194.950195 224.076538 19454.330078 225.059692 9572.193359 239.904449 9922.360352 242.087112 14007.050781 242.114227 11750.871094 259.141357 14363.792969 260.067322 6016.338379 270.110016 11345.414062 285.119904 5097.310059 286.104614 91920.335938 303.130829 13952.31543 305.146729 13187.712891 306.074127 14918.160156 313.114532 29305.289062 314.099457 12112.578125 331.125763 847051.75 332.109711 345577.875 349.046295 22831.9375 349.136292 3636104.5 349.226868 25614.574219 349.274384 5828.047363 END IONS BEGIN IONS TITLE=CCMSLIB00016347343 PEPMASS=349.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-12(14(20)21)6-5-11(19)8-17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=HEEPCHKPZBMISH-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347343 SCANS=4316 61.609669 1962.812866 90.977119 3065.567139 92.552193 8047.590332 96.925903 1960.461426 144.205566 2785.471924 150.052185 3265.595215 162.091187 6230.729004 165.054199 5546.157715 166.047195 3270.328369 166.070923 2800.661865 167.078735 20766.011719 168.062958 36057.308594 185.07283 4316.588867 185.089569 86621.617188 189.394226 2320.770508 204.06279 25874.689453 208.096329 36458.199219 213.012726 3640.597656 249.188004 2689.110596 259.1409 12604.586914 260.0672 3322.50708 286.102417 6855.051758 303.015045 3101.611816 303.131317 10898.194336 306.073181 4929.527832 314.101776 2889.487549 330.577087 2759.691162 331.125885 123241.609375 332.109589 23131.441406 349.136261 656775.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347344 PEPMASS=327.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-8-11(19)5-6-12(14(20)21)17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=MEWRDKDGRJGXAB-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347344 SCANS=4317 50.529049 2170.137695 56.051022 6351.565918 58.803429 3200.211426 70.280006 3092.496582 82.066933 10945.319336 84.082314 12289.542969 91.055458 3140.744629 92.058777 3324.55957 92.55262 5869.850586 95.050201 4506.774414 96.053627 3486.991699 98.054733 4262.168457 98.061623 49710.453125 99.045433 5816.519043 99.058151 6067.257812 99.064957 25327.150391 100.070229 7776.752441 100.076027 116205.664062 103.056236 3684.335205 107.050758 10793.855469 108.053848 5452.98291 114.056618 8809.207031 116.070686 56153.898438 117.074074 31157.316406 119.049187 44155.558594 120.052498 51015.945312 121.064796 13436.636719 122.061768 3022.484863 122.069557 10261.677734 123.035927 6525.581543 123.044022 137751.953125 124.047363 100339.726562 128.070572 78465.007812 135.06781 53135.878906 136.07341 48264.179688 137.060974 2790.323486 137.079056 36906.164062 138.064529 4654.814941 144.065308 32321.634766 145.069168 21153.53125 145.097809 6362.151855 146.080582 25609.257812 147.043777 78856.0 148.04718 87575.992188 148.07515 3390.055664 161.060684 6277.249512 162.063461 12448.950195 162.075638 114771.734375 163.079391 74248.3125 163.108597 3967.362793 165.034119 4191.020996 165.054367 191359.515625 166.044464 6442.771484 166.057724 249070.765625 172.084229 5291.28418 174.063492 4569.381348 175.08136 3456.44043 175.095184 6799.916504 182.081253 15552.543945 183.085129 6494.331543 185.990494 5358.048828 189.110855 9600.458008 192.065155 6046.597656 200.080093 5564.604004 202.123672 5507.345703 216.101547 28941.314453 217.104813 245074.21875 217.135681 3880.515869 218.11853 7521.644043 220.097504 3445.958984 221.100189 6295.177246 234.112076 46505.761719 235.081085 4442.936035 235.115265 240750.65625 245.099472 14686.124023 246.112488 19614.193359 262.107178 52460.316406 263.110413 693308.625 263.137482 47762.027344 264.122772 11066.335938 280.117462 104953.742188 281.056244 9156.276367 281.07074 4374.162109 281.120667 1322732.125 281.147034 53409.414062 291.133209 4018.557861 292.116882 43055.851562 309.111023 4024.187744 309.143707 33795.460938 314.620087 2946.932861 327.083893 4340.641113 327.124878 669222.625 327.153351 50619.503906 327.33606 8064.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016347345 PEPMASS=327.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-8-11(19)5-6-12(14(20)21)17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=MEWRDKDGRJGXAB-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347345 SCANS=4318 55.055061 26158.974609 56.050289 12324.481445 61.271999 3230.601562 66.088463 3562.309082 71.096779 4298.541992 74.024307 41023.761719 82.058487 5386.317871 82.065651 361729.71875 84.076202 7400.007324 84.081306 138327.34375 84.085327 2758.961182 91.05468 4413.097168 92.549294 5785.836426 92.554611 5607.794922 95.049316 3635.359375 99.091904 9115.720703 100.075996 233876.953125 101.05983 5072.610352 102.091751 6827.474609 107.049347 5398.390137 114.055397 4432.589844 119.049057 37171.882812 119.526428 4253.891602 121.064774 58582.78125 123.044006 72236.226562 127.086456 7341.632812 128.050781 13810.451172 128.070541 1890377.0 128.09024 13882.295898 128.096069 5156.986816 135.067444 7568.63623 136.07547 75623.453125 138.090057 3852.356201 143.081314 29769.25 145.097061 53351.222656 146.068604 5036.878418 146.080933 330456.15625 146.093155 7489.630371 147.043823 52190.261719 148.075455 37973.636719 150.013672 5521.800293 150.091187 62042.058594 163.107193 35870.828125 165.054291 164961.140625 174.09227 8277.799805 176.10675 5085.82373 182.080811 65934.695312 191.07666 46926.023438 192.065521 11847.533203 194.081436 16599.423828 195.132812 3766.526123 200.106918 11437.189453 202.122711 19005.736328 217.133713 25028.611328 218.117004 82113.203125 219.148361 17874.101562 220.096756 30586.464844 220.131943 41935.277344 225.125763 19055.240234 236.127167 33105.414062 237.160126 12217.214844 245.128387 4930.584473 246.111816 63896.570312 248.127029 9312.28418 252.024017 9662.407227 263.138519 383950.34375 264.101776 3050.20459 264.122345 170610.21875 281.149017 632933.25 285.093994 7997.20166 286.096313 37033.820312 291.132294 21363.009766 292.117065 60408.992188 309.116455 7941.062012 309.143677 405443.53125 310.12793 7806.539062 327.154236 1586197.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347346 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-8-11(19)5-6-12(14(20)21)17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=MEWRDKDGRJGXAB-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347346 SCANS=4319 53.623852 2734.939941 55.055069 5054.064941 55.215511 2291.577148 56.05035 30093.822266 72.721619 2315.58252 74.024338 6984.730957 74.262199 2543.607666 82.065727 87941.203125 84.081337 60588.527344 86.997017 2747.101807 92.549377 3759.339355 92.554237 3087.720215 99.092003 8871.706055 100.076073 442696.0 101.059914 4219.214844 102.091537 3479.290039 107.049561 9262.094727 119.049103 19058.324219 121.064911 20458.548828 123.044144 44724.207031 128.070602 411630.3125 133.06427 3254.462646 135.067856 2660.811279 136.075333 19788.865234 143.081589 13535.518555 145.096893 28504.466797 146.06131 5358.95166 146.072235 1993.012207 146.080994 101995.929688 147.0439 33273.21875 148.075516 7546.166992 150.091461 12879.486328 163.1073 19729.755859 165.054459 85731.179688 174.090363 2940.763184 182.081436 29715.025391 186.075653 5598.246582 192.065369 19831.765625 200.106415 6141.731934 202.12178 15443.919922 204.138535 4264.377441 217.133698 6661.222168 218.117294 26072.841797 219.148788 5333.447754 220.096725 6303.624023 220.131927 13238.829102 230.042923 3562.799316 234.112869 9595.668945 236.128281 3747.955078 238.071045 5360.709961 245.127182 2987.499268 246.111938 79449.539062 248.126938 4411.021484 252.023956 9570.09375 263.097687 3729.487549 263.138672 208428.109375 264.122589 53820.457031 281.149139 199282.46875 291.132904 21258.341797 292.117249 124372.21875 309.143768 161364.015625 310.127686 7537.615723 327.056458 4295.064941 327.154327 418394.46875 327.336578 5612.668457 344.882141 2814.310303 END IONS BEGIN IONS TITLE=CCMSLIB00016347347 PEPMASS=349.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-8-11(19)5-6-12(14(20)21)17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=MEWRDKDGRJGXAB-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347347 SCANS=4320 76.738007 3064.76001 82.780052 3969.110352 87.282387 5358.683105 89.021156 3273.330811 90.977188 31818.445312 92.548729 4722.536621 92.553543 6738.652832 100.532211 4142.665039 114.488197 3391.79541 119.173958 3709.322021 136.037003 17357.443359 142.026215 4985.712402 150.052689 26745.224609 162.091263 25521.224609 165.054169 28304.771484 166.016769 4067.452637 166.047363 5101.653809 167.078888 148591.0625 168.062866 206263.703125 185.054977 4864.958008 185.089462 676962.4375 185.89357 3531.624756 196.596664 3187.240234 204.062531 29290.318359 208.096527 147862.984375 208.116348 8194.950195 224.076538 19454.330078 225.059692 9572.193359 239.904449 9922.360352 242.087112 14007.050781 242.114227 11750.871094 259.141357 14363.792969 260.067322 6016.338379 270.110016 11345.414062 285.119904 5097.310059 286.104614 91920.335938 303.130829 13952.31543 305.146729 13187.712891 306.074127 14918.160156 313.114532 29305.289062 314.099457 12112.578125 331.125763 847051.75 332.109711 345577.875 349.046295 22831.9375 349.136292 3636104.5 349.226868 25614.574219 349.274384 5828.047363 END IONS BEGIN IONS TITLE=CCMSLIB00016347348 PEPMASS=349.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O6/c16-8-11(19)5-6-12(14(20)21)17-13(15(22)23)7-9-1-3-10(18)4-2-9/h1-4,11-13,17-19H,5-8,16H2,(H,20,21)(H,22,23)/t11?,12-,13?/m0/s1 INCHIAUX=MEWRDKDGRJGXAB-CPCZMJQVSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347348 SCANS=4321 61.609669 1962.812866 90.977119 3065.567139 92.552193 8047.590332 96.925903 1960.461426 144.205566 2785.471924 150.052185 3265.595215 162.091187 6230.729004 165.054199 5546.157715 166.047195 3270.328369 166.070923 2800.661865 167.078735 20766.011719 168.062958 36057.308594 185.07283 4316.588867 185.089569 86621.617188 189.394226 2320.770508 204.06279 25874.689453 208.096329 36458.199219 213.012726 3640.597656 249.188004 2689.110596 259.1409 12604.586914 260.0672 3322.50708 286.102417 6855.051758 303.015045 3101.611816 303.131317 10898.194336 306.073181 4929.527832 314.101776 2889.487549 330.577087 2759.691162 331.125885 123241.609375 332.109589 23131.441406 349.136261 656775.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347349 PEPMASS=309.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-12(19)17-9-3-2-4-10-18-15(16(21)22)11-13-5-7-14(20)8-6-13/h5-8,15,18,20H,2-4,9-11H2,1H3,(H,17,19)(H,21,22) INCHIAUX=ULLRICFGKOSFIO-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347349 SCANS=4322 51.48259 14471.173828 60.5905 13179.185547 62.13324 17016.019531 64.52417 15423.568359 64.528648 14084.179688 65.792717 37048.175781 67.619263 14537.381836 69.070633 26067.542969 72.044991 132092.109375 82.775223 15439.105469 84.081284 220323.828125 86.091743 19759.740234 86.096931 520287.90625 90.976837 20286.945312 91.055069 21220.800781 92.550346 74741.453125 95.98455 18552.105469 98.321602 15753.829102 117.008926 17967.298828 117.017014 17039.255859 118.22464 15626.404297 119.049248 160256.59375 121.06472 92377.40625 123.044128 362276.25 126.091423 25026.216797 128.106964 1280853.75 131.343613 17515.828125 135.067505 104023.554688 136.075439 242695.875 145.133423 572407.5625 147.043808 284295.28125 150.091461 45624.519531 150.517441 18464.294922 165.054489 458405.96875 173.187057 19925.164062 182.080765 38521.292969 200.415527 17817.726562 204.138031 2235274.25 221.164795 123875.8125 227.029648 38155.585938 242.92952 22866.011719 250.143372 74913.117188 263.116974 108976.773438 263.174988 18110902.0 263.21994 78592.257812 263.233673 121762.523438 267.170837 37611.480469 291.1698 27239.158203 309.180206 8752286.0 309.253052 64306.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016347350 PEPMASS=331.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H24N2O4/c1-12(19)17-9-3-2-4-10-18-15(16(21)22)11-13-5-7-14(20)8-6-13/h5-8,15,18,20H,2-4,9-11H2,1H3,(H,17,19)(H,21,22) INCHIAUX=ULLRICFGKOSFIO-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347350 SCANS=4323 57.124592 15107.1875 76.915611 15717.515625 82.789062 36085.304688 89.607117 13609.623047 90.976967 74395.9375 92.550369 66858.078125 95.034523 20055.525391 108.042183 45041.019531 150.088654 38400.703125 151.096741 126722.234375 158.963516 79852.296875 166.08374 69256.773438 167.086243 79662.578125 167.115265 12514254.0 167.137909 55134.03125 167.145081 90532.617188 179.114822 54064.085938 184.746002 16665.984375 187.036819 21491.533203 224.112793 576839.5 226.950912 55157.347656 227.028732 20136.59375 285.156738 753056.875 287.172333 100908.898438 313.117096 31946.740234 313.151611 460295.125 313.188049 23856.126953 331.056091 38367.464844 331.080292 95853.664062 331.096558 88610.328125 331.162048 15427978.0 331.227661 87773.421875 331.244293 110749.054688 331.267212 38603.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016347351 PEPMASS=312.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c1-8(16)22-7-12(14(20)21)15-11(13(18)19)6-9-2-4-10(17)5-3-9/h2-5,11-12,15,17H,6-7H2,1H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1 INCHIAUX=DFCQCYHWOFEDRF-KIYNQFGBSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347351 SCANS=4324 60.045151 17496.054688 77.039551 11535.8125 88.039787 106746.625 91.05484 30754.375 92.550468 16522.916016 95.049461 59005.714844 100.039574 13205.680664 102.05513 37998.929688 103.038979 15599.117188 103.054771 13162.067383 103.654732 8696.213867 106.050056 46174.382812 107.049393 68498.054688 109.065033 11843.107422 117.069946 10422.387695 118.049957 22230.029297 119.049263 530934.0625 120.05732 31354.5625 121.065033 66317.65625 123.025337 9927.524414 123.044113 1367752.625 130.050003 33753.085938 131.033829 524496.25 132.08078 35924.929688 133.064835 36434.269531 134.059982 57698.242188 135.059769 6617.047852 135.067734 215594.140625 136.075623 138608.8125 137.059372 21979.308594 145.064667 113268.554688 146.044891 16164.522461 146.059814 17146.669922 147.0439 1053948.75 148.060272 202635.09375 148.072754 14191.015625 150.09137 12593.860352 160.064972 29803.183594 160.07547 1475579.25 161.059555 12425.652344 162.091141 146318.46875 165.054428 4097798.5 165.260468 9211.196289 177.053864 9444.482422 178.0737 7142.439453 178.085983 378372.21875 178.101837 16246.379883 188.070557 28829.21875 196.096268 19961.505859 206.066055 33283.496094 206.080902 1706748.625 220.096283 97958.179688 224.091354 1719135.25 234.075531 28977.238281 238.106567 20060.515625 252.065079 22270.546875 252.086136 1517332.0 266.101898 2738602.0 270.066528 10211.52832 270.074615 10277.203125 270.096741 596404.6875 294.098724 18726.337891 312.07016 15316.267578 312.107422 1200698.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347352 PEPMASS=312.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c1-8(16)22-7-12(14(20)21)15-11(13(18)19)6-9-2-4-10(17)5-3-9/h2-5,11-12,15,17H,6-7H2,1H3,(H,18,19)(H,20,21)/t11?,12-/m0/s1 INCHIAUX=DFCQCYHWOFEDRF-KIYNQFGBSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347352 SCANS=4325 52.348572 1902.880249 53.79982 1956.580444 54.934601 1881.739136 65.901016 2213.233154 72.550697 2170.413086 74.060493 2414.861816 88.03978 11823.824219 88.896011 2101.060791 89.169289 2125.650146 91.054718 3037.816406 92.552727 10792.421875 95.049294 3416.432861 102.055313 51451.554688 103.054428 2213.107422 104.594681 1944.929077 107.049728 4500.378418 119.049316 46168.15625 120.080673 2909.946533 121.064873 6884.989258 123.034943 2833.677734 123.044113 126351.015625 123.051003 2325.15918 123.053299 3363.59082 130.086365 15984.647461 134.059647 2912.503418 135.067978 4904.714355 137.059479 49945.851562 146.059952 8262.853516 147.043884 92763.257812 147.067764 32600.560547 148.060272 121462.007812 148.074997 9052.904297 148.096756 4416.42334 151.075226 21641.974609 160.061584 5203.812988 160.075516 18453.154297 162.090607 3318.110352 165.054459 227964.796875 165.074722 3728.487305 168.239731 2570.27124 169.411865 2617.977051 174.091003 6513.158203 178.085938 6215.808105 179.070114 37494.6875 188.07132 2206.564941 189.124207 3200.751953 190.126556 2896.069336 192.10141 31338.550781 193.073334 35928.792969 204.065475 3138.35498 206.080811 116626.210938 207.088654 60472.925781 208.096771 8211.143555 220.096481 128971.125 220.128723 3461.19873 229.154236 25122.507812 230.157822 46582.613281 238.106812 11448.048828 252.086441 26250.009766 266.101959 471006.125 266.136902 41832.007812 266.163422 2567.668945 294.133179 4284.422852 312.107178 19455.841797 312.143005 14223.527344 312.234894 11417.822266 312.361847 12204.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016347353 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCC(O)c1ccccc1 INCHI=InChI=1S/C17H19NO4/c19-14-8-6-12(7-9-14)10-15(17(21)22)18-11-16(20)13-4-2-1-3-5-13/h1-9,15-16,18-20H,10-11H2,(H,21,22) INCHIAUX=NSQBVTZHBBTRRM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347353 SCANS=4326 51.023911 10748.353516 59.530029 12909.44043 65.039642 17977.582031 71.030693 33004.46875 74.024307 14448.056641 77.039391 30259.697266 78.689827 14865.883789 91.054619 309885.5 92.548271 47450.507812 92.554947 51096.648438 93.070213 59000.96875 95.049606 201067.828125 102.586891 13366.387695 103.054459 136619.453125 104.830017 13776.780273 105.06308 22332.017578 105.070183 481866.46875 106.065407 115705.796875 107.043503 11698.977539 107.049377 962378.3125 109.064781 43635.390625 115.054451 40006.226562 117.06987 16723.251953 118.065224 44358.488281 119.049316 1998836.625 119.063988 33311.648438 119.073013 1144241.375 119.081917 30794.412109 120.04409 31293.107422 120.057579 38232.113281 120.063347 39413.359375 120.080887 6571291.5 121.048027 18503.787109 121.064812 614327.9375 122.06015 184099.203125 123.044098 4052462.25 123.062538 23509.636719 128.062454 27684.009766 130.065063 2141232.5 131.072922 455020.4375 132.070862 14580.746094 132.080765 646910.625 134.059799 45968.894531 135.068069 17035.875 136.075546 4815700.5 136.096817 21773.466797 137.059631 82136.25 138.09108 23262.818359 144.080551 241099.8125 145.064484 22303.470703 145.13353 30013.720703 146.050598 46039.519531 146.059875 3379077.0 147.031448 23796.214844 147.043854 3183731.5 147.067612 955233.8125 160.07547 183564.359375 165.054459 5826913.5 178.086365 371186.71875 179.084152 15462.297852 192.064911 195209.25 193.073608 29051.115234 193.100662 131921.71875 203.085403 146602.109375 207.079346 30385.525391 209.095978 202239.34375 221.07373 18320.027344 221.095764 978632.75 221.940247 15309.291016 226.085953 20082.582031 227.088852 93628.992188 236.107071 271722.3125 238.073334 43311.585938 238.122223 7824716.0 240.138016 125566.75 248.949783 15598.93457 256.13269 489629.875 267.101166 40003.960938 284.06308 105360.765625 284.127655 16156380.0 302.138184 1180678.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347354 PEPMASS=324.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCC(O)c1ccccc1 INCHI=InChI=1S/C17H19NO4/c19-14-8-6-12(7-9-14)10-15(17(21)22)18-11-16(20)13-4-2-1-3-5-13/h1-9,15-16,18-20H,10-11H2,(H,21,22) INCHIAUX=NSQBVTZHBBTRRM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347354 SCANS=4327 69.045349 6502.685547 81.01902 6724.757812 81.028519 12091.745117 87.02655 20095.171875 91.054443 29007.357422 92.551773 26586.009766 96.080643 14284.512695 100.03965 14109.094727 105.069977 15178.954102 106.065353 280677.25 114.03698 25297.730469 115.021179 9939.233398 116.070663 23787.361328 119.049088 16987.441406 120.080818 18423.929688 126.037064 14708.944336 128.052795 87763.507812 130.068634 43772.035156 132.080261 29225.181641 133.031387 8436.886719 134.060104 52298.636719 135.592117 8219.097656 142.062851 8319.237305 143.0634 12279.201172 145.133667 13618.260742 146.062607 20330.808594 147.091431 163978.828125 148.075134 28755.792969 151.086395 118796.03125 158.059677 11484.283203 159.041 19123.791016 160.042465 222588.21875 160.073029 190315.265625 162.191757 7550.735352 164.052826 15978.616211 166.58667 8225.743164 174.057968 273557.65625 174.073273 10334.958984 175.07196 12623.72168 175.086319 230546.484375 187.035599 12606.025391 187.143372 31518.197266 189.06897 188223.625 191.085037 82328.414062 201.068985 15923.361328 215.884598 7899.631836 216.083847 73994.148438 217.06929 11609.498047 225.230988 15285.628906 227.117279 19983.59375 236.071426 12281.241211 250.088898 21780.609375 261.105499 79474.539062 262.088776 58500.140625 262.119019 36346.5625 266.262573 7760.228516 278.110748 20341.275391 278.13501 13506.893555 279.115417 155524.609375 289.09967 39375.480469 290.083954 8430.681641 303.645355 8695.558594 306.108856 361616.65625 307.110352 360743.875 307.139832 6009.908203 323.995728 12410.87207 324.039001 39652.890625 324.119446 7586904.5 324.199158 54029.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016347355 PEPMASS=306.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCOP(=O)(O)O INCHI=InChI=1S/C11H16NO7P/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-19-20(16,17)18/h1-4,10,12-13H,5-7H2,(H,14,15)(H2,16,17,18) INCHIAUX=NHBMKIGVHJVFTL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347355 SCANS=4328 52.023399 10945.194336 54.01265 7536.193359 54.22398 8244.368164 56.050259 12867.143555 58.450981 8971.694336 65.039711 11290.152344 72.044983 24855.892578 74.060753 52043.511719 75.189178 8434.321289 77.039299 14259.322266 86.89418 10013.208984 88.039673 16853.542969 89.848999 9377.967773 91.054787 15589.246094 92.552582 42855.429688 95.049553 13738.308594 100.039772 9689.974609 101.048424 8915.918945 102.048393 24879.128906 102.055222 560267.125 107.043373 8270.904297 107.049316 491477.96875 107.056664 23085.271484 117.069504 23123.365234 119.049202 203958.71875 121.064796 126183.375 123.044083 436704.3125 130.999985 9582.098633 133.053116 24634.662109 133.064423 163039.734375 134.059708 27969.671875 135.067673 15183.854492 135.080124 20583.447266 136.075562 21779.990234 137.059097 14897.086914 142.025742 18762.859375 145.064697 174298.78125 147.043854 508144.875 147.055725 22451.960938 147.067841 22172.789062 155.059418 11808.098633 159.275589 10551.368164 160.074951 25576.107422 162.091064 2732447.25 165.054367 2691991.75 167.274612 9117.914062 169.462967 10508.499023 180.101562 498646.15625 190.085968 113057.007812 200.031754 237056.265625 208.055176 52161.015625 208.064804 38491.535156 208.096466 8039602.0 208.137756 49490.488281 208.148407 16994.615234 260.067719 1402338.875 306.072968 1011584.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347356 PEPMASS=328.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCOP(=O)(O)O INCHI=InChI=1S/C11H16NO7P/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-19-20(16,17)18/h1-4,10,12-13H,5-7H2,(H,14,15)(H2,16,17,18) INCHIAUX=NHBMKIGVHJVFTL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347356 SCANS=4329 51.370029 1645.387695 51.372509 1899.929443 54.20929 1723.901611 54.216019 1840.941406 57.129299 2335.254883 57.949471 2357.250732 76.45723 2225.473633 86.612312 2294.881836 92.551399 7588.558594 95.648048 2246.212158 100.076187 12261.541016 101.079231 4652.888672 107.049454 5305.89502 119.049042 4125.058594 120.957207 4585.336426 120.966209 183116.1875 123.04406 10231.776367 124.893089 2186.0354 128.070679 7180.660156 129.073715 2531.635498 137.492889 2339.168701 142.717041 2327.688477 146.980682 2307.065186 147.043839 6954.135742 154.58316 2787.008789 161.993271 2900.543701 162.091141 23433.625 164.008179 63829.335938 165.054443 34897.652344 166.05777 4747.458496 167.058914 2727.058594 180.101944 12705.192383 184.073242 2371.410889 202.083542 63180.328125 207.386795 2383.943359 208.077377 4895.57959 208.096542 53577.085938 218.10788 4535.32666 230.078415 933289.0 234.112122 3743.24292 236.118546 5198.500977 248.088593 51400.035156 263.11377 2543.151367 264.112518 7429.614258 264.141876 7829.865723 280.117523 8086.378906 282.049744 30606.275391 282.122711 29725.882812 282.152039 5007.219238 293.119995 3002.362061 311.294617 4510.898438 328.054962 560426.3125 328.123322 9159.388672 328.159546 11032.06543 END IONS BEGIN IONS TITLE=CCMSLIB00016347357 PEPMASS=364.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H18NO9P/c1-7(23-24(20,21)22)11(13(18)19)14-10(12(16)17)6-8-2-4-9(15)5-3-8/h2-5,7,10-11,14-15H,6H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)/t7-,10?,11+/m1/s1 INCHIAUX=FSJWQKCUVPFFRJ-PEHSPWRBSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347357 SCANS=4330 63.665081 2392.6875 74.854683 2423.223145 78.242973 2157.150635 92.554283 5804.51709 97.337936 2246.165283 102.055267 9273.108398 107.049309 2222.574951 108.309807 2643.741699 119.049171 11174.719727 123.044167 24266.492188 131.54921 2763.942871 145.067673 2332.378906 147.04393 28030.679688 156.101852 2677.924072 160.075378 40629.839844 161.261703 2157.061035 161.803406 2080.457764 165.054413 106922.625 165.068329 5196.295898 178.085876 3148.493896 198.084091 2472.411377 200.090271 3857.770752 220.096527 25872.158203 232.679611 2609.9646 238.106674 12832.950195 266.101776 132793.09375 318.071167 10598.670898 332.910645 2436.356934 347.109314 12177.838867 364.081665 4238.010254 364.135925 24972.023438 364.320923 5345.47998 380.798584 2885.431396 END IONS BEGIN IONS TITLE=CCMSLIB00016347358 PEPMASS=364.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H18NO9P/c1-7(23-24(20,21)22)11(13(18)19)14-10(12(16)17)6-8-2-4-9(15)5-3-8/h2-5,7,10-11,14-15H,6H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)/t7-,10?,11+/m1/s1 INCHIAUX=FSJWQKCUVPFFRJ-PEHSPWRBSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch3_P3_E8.mzML:scan:2635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347358 SCANS=4331 52.34119 1915.821777 53.775051 1870.839111 54.805759 1886.445435 58.313889 1995.11145 92.548447 2386.852295 92.55349 3459.983643 102.055267 24471.888672 104.802032 2181.559326 107.049438 2301.742188 119.049263 25788.085938 123.044067 64145.875 134.059692 9159.230469 146.059845 4339.458984 147.0439 52745.5625 160.065353 2476.189941 160.075439 120075.609375 160.088974 4670.97168 165.054474 240612.109375 178.086853 5535.108887 188.070114 4037.864746 206.080978 9140.044922 220.096451 75977.257812 238.106903 34084.945312 245.313507 2542.557861 248.091629 4603.173828 266.101959 316214.53125 318.072357 19616.697266 347.110596 8129.252441 364.080292 13280.597656 364.13446 14688.745117 364.283508 3439.074219 364.321442 3178.374023 END IONS BEGIN IONS TITLE=CCMSLIB00016347359 PEPMASS=164.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-4(6(10)11)7-2-5(9)3-8/h4-5,7-9H,2-3H2,1H3,(H,10,11)/t4?,5-/m1/s1 INCHIAUX=WWTQSDRCSPZTCS-BRJRFNKRSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347359 SCANS=4332 54.28846 4175.635254 56.050369 99948.320312 57.034328 5538.897949 58.066002 13175.509766 60.03965 3847.023926 61.011471 6208.971191 68.050262 33361.242188 69.61953 4602.342773 70.065826 58746.777344 70.068962 5505.081055 72.045059 5940.462891 73.011383 95990.242188 74.060753 330220.875 75.026962 48850.9375 75.044861 8461.607422 80.050079 12337.021484 82.065697 51649.234375 84.081467 19303.716797 86.060699 46689.351562 88.076447 14867.135742 90.037811 21115.576172 90.055458 48079.277344 92.071198 94416.65625 92.552544 14277.833008 94.065666 12290.459961 97.806778 4303.120117 99.02697 10946.493164 100.076233 43483.3125 101.701241 5325.302246 102.037697 69469.289062 102.044403 7822.371094 102.05014 11590.219727 102.055321 497978.90625 102.091843 11582.508789 103.021469 12069.986328 104.053192 163991.171875 104.058479 5475.045898 104.070953 770269.0 111.902397 4788.291504 112.068161 10935.275391 112.075951 180308.21875 116.053131 22523.105469 116.070839 319657.03125 116.077377 6476.94873 118.06881 29010.884766 118.086372 16503.908203 120.379936 5703.091797 128.053619 5526.747559 128.070602 130299.195312 130.086258 1010291.3125 132.052551 5493.966309 132.065399 6458.817871 133.031708 43483.996094 144.434555 5086.365234 146.063202 261548.234375 146.081039 295682.75 146.117325 54729.628906 164.073654 1754805.75 164.09137 1457767.75 164.10289 28409.912109 164.114059 15092.113281 164.127899 184606.53125 164.142441 10643.470703 164.792816 4911.024902 182.721802 5886.03418 END IONS BEGIN IONS TITLE=CCMSLIB00016347360 PEPMASS=164.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-4(6(10)11)7-2-5(9)3-8/h4-5,7-9H,2-3H2,1H3,(H,10,11)/t4?,5-/m1/s1 INCHIAUX=WWTQSDRCSPZTCS-BRJRFNKRSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347360 SCANS=4333 56.050331 159008.765625 57.196232 15201.265625 58.066051 89032.554688 62.982559 303833.875 67.081886 15242.833008 70.06588 197695.296875 74.060791 365144.90625 82.065773 41088.851562 90.05558 31305.21875 92.551643 35376.765625 95.036423 17984.269531 100.076141 470656.09375 100.081543 14885.939453 102.055344 736383.25 102.062202 19449.695312 102.065598 16997.783203 114.738327 14783.875977 116.07093 169356.078125 118.068733 77859.789062 118.086472 8838546.0 118.103706 54513.558594 120.003387 1599287.875 123.428917 14886.75 128.071075 79267.429688 130.123993 14050.052734 133.031662 26733.359375 146.081116 629528.5625 146.092865 25613.578125 164.029327 1290033.375 164.063568 23408.980469 164.091705 5568361.0 164.119583 31569.074219 167.041229 17530.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016347361 PEPMASS=249.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@@H](O)CO INCHI=InChI=1S/C9H20N4O4/c10-7(8(16)17)2-1-3-12-9(11)13-4-6(15)5-14/h6-7,14-15H,1-5,10H2,(H,16,17)(H3,11,12,13)/t6-,7?/m1/s1 INCHIAUX=YLXDYBYSXLVCLK-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347361 SCANS=4334 60.056469 3436814.5 60.05938 61004.671875 60.215019 76318.859375 62.181679 75481.539062 62.28796 215423.03125 65.554153 79873.5 70.061989 117793.554688 70.065857 2518430.5 72.081581 1043425.0 84.081413 1202256.125 87.080818 93632.148438 88.076202 103588.625 92.071098 455295.96875 92.550194 260302.796875 93.657784 90540.375 97.076561 706738.1875 98.060631 419435.375 98.09642 149317.875 100.076134 119637.367188 110.096703 1188497.25 112.079407 232217.90625 112.087189 4297532.0 112.093521 66910.40625 113.071167 648166.625 114.102814 8311186.0 114.111153 108526.851562 116.070801 1820393.0 126.091553 170906.46875 127.086472 131499.203125 128.070663 2129216.0 128.10704 1724757.625 130.097488 7150099.0 140.081894 421476.25 141.065613 109888.664062 142.086212 717168.75 144.101791 21533704.0 146.117401 12003060.0 154.085953 386592.09375 158.09227 10731558.0 171.07579 259829.640625 171.112244 292679.3125 172.09668 2251765.5 172.43187 103480.578125 186.122818 133579.203125 188.139359 632678.75 189.123047 1795174.125 190.107147 31807832.0 190.1427 165227.96875 197.091339 106792.4375 203.150375 1785310.25 205.165985 910431.0625 215.102539 325522.84375 231.144958 3445799.5 232.12883 4927960.5 249.101868 545723.625 249.155396 87508152.0 249.209869 639336.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347362 PEPMASS=271.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@@H](O)CO INCHI=InChI=1S/C9H20N4O4/c10-7(8(16)17)2-1-3-12-9(11)13-4-6(15)5-14/h6-7,14-15H,1-5,10H2,(H,16,17)(H3,11,12,13)/t6-,7?/m1/s1 INCHIAUX=YLXDYBYSXLVCLK-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347362 SCANS=4335 51.07782 23285.216797 52.775532 29150.326172 54.214031 31011.208984 63.28083 24868.236328 70.213333 22820.912109 72.788437 22429.105469 78.145721 23309.367188 86.843178 25400.007812 88.085571 31374.214844 92.549522 73691.914062 92.55481 51266.863281 99.979019 31827.494141 109.2789 25640.517578 112.442436 25690.224609 114.052643 28082.744141 122.383034 25761.865234 138.05249 145989.984375 152.079483 55280.359375 162.049744 52602.386719 162.063599 1736652.875 166.083115 37325.71875 180.074142 1271580.875 193.095154 84566.328125 194.078827 314642.71875 210.121063 34514.554688 211.063583 102735.726562 211.105087 13648184.0 211.159363 45983.617188 212.068527 71159.46875 212.089066 2665474.75 225.130905 66297.976562 229.115601 126695.289062 236.100998 68557.734375 237.084061 246950.296875 253.072449 98618.34375 253.126755 14051402.0 254.110947 467568.78125 271.137299 7312690.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347363 PEPMASS=249.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N4O4/c10-9(11)12-3-1-2-7(8(16)17)13-4-6(15)5-14/h6-7,13-15H,1-5H2,(H,16,17)(H4,10,11,12)/t6-,7?/m1/s1 INCHIAUX=ZOOPLILURMDKDP-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347363 SCANS=4336 60.056469 3436814.5 60.05938 61004.671875 60.215019 76318.859375 62.181679 75481.539062 62.28796 215423.03125 65.554153 79873.5 70.061989 117793.554688 70.065857 2518430.5 72.081581 1043425.0 84.081413 1202256.125 87.080818 93632.148438 88.076202 103588.625 92.071098 455295.96875 92.550194 260302.796875 93.657784 90540.375 97.076561 706738.1875 98.060631 419435.375 98.09642 149317.875 100.076134 119637.367188 110.096703 1188497.25 112.079407 232217.90625 112.087189 4297532.0 112.093521 66910.40625 113.071167 648166.625 114.102814 8311186.0 114.111153 108526.851562 116.070801 1820393.0 126.091553 170906.46875 127.086472 131499.203125 128.070663 2129216.0 128.10704 1724757.625 130.097488 7150099.0 140.081894 421476.25 141.065613 109888.664062 142.086212 717168.75 144.101791 21533704.0 146.117401 12003060.0 154.085953 386592.09375 158.09227 10731558.0 171.07579 259829.640625 171.112244 292679.3125 172.09668 2251765.5 172.43187 103480.578125 186.122818 133579.203125 188.139359 632678.75 189.123047 1795174.125 190.107147 31807832.0 190.1427 165227.96875 197.091339 106792.4375 203.150375 1785310.25 205.165985 910431.0625 215.102539 325522.84375 231.144958 3445799.5 232.12883 4927960.5 249.101868 545723.625 249.155396 87508152.0 249.209869 639336.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347364 PEPMASS=271.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N4O4/c10-9(11)12-3-1-2-7(8(16)17)13-4-6(15)5-14/h6-7,13-15H,1-5H2,(H,16,17)(H4,10,11,12)/t6-,7?/m1/s1 INCHIAUX=ZOOPLILURMDKDP-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347364 SCANS=4337 51.07782 23285.216797 52.775532 29150.326172 54.214031 31011.208984 63.28083 24868.236328 70.213333 22820.912109 72.788437 22429.105469 78.145721 23309.367188 86.843178 25400.007812 88.085571 31374.214844 92.549522 73691.914062 92.55481 51266.863281 99.979019 31827.494141 109.2789 25640.517578 112.442436 25690.224609 114.052643 28082.744141 122.383034 25761.865234 138.05249 145989.984375 152.079483 55280.359375 162.049744 52602.386719 162.063599 1736652.875 166.083115 37325.71875 180.074142 1271580.875 193.095154 84566.328125 194.078827 314642.71875 210.121063 34514.554688 211.063583 102735.726562 211.105087 13648184.0 211.159363 45983.617188 212.068527 71159.46875 212.089066 2665474.75 225.130905 66297.976562 229.115601 126695.289062 236.100998 68557.734375 237.084061 246950.296875 253.072449 98618.34375 253.126755 14051402.0 254.110947 467568.78125 271.137299 7312690.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347365 PEPMASS=207.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H14N2O5/c8-6(12)1-5(7(13)14)9-2-4(11)3-10/h4-5,9-11H,1-3H2,(H2,8,12)(H,13,14)/t4-,5?/m1/s1 INCHIAUX=PEGXWGRIMLVKFY-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347365 SCANS=4338 55.83268 1965.528931 56.050201 3316.725342 57.03474 2289.602051 60.045132 10092.936523 69.435349 1941.16272 70.065872 261564.84375 70.068932 4668.803711 70.464928 2214.387939 71.050056 2176.362061 74.060677 10306.9375 74.600807 1956.317993 84.044647 5506.615723 84.081413 7165.498535 84.184242 2099.973877 88.039864 94199.726562 92.065231 3104.432373 92.071136 123830.695312 92.077141 3401.263672 92.550323 4564.498535 96.08136 2349.966553 100.076317 5404.082031 102.048317 4196.200195 102.055344 206398.109375 110.06118 2225.817627 112.440308 2223.231934 114.09153 2641.931885 115.086594 6336.006348 116.070824 594088.0625 120.080917 32254.488281 126.054893 2258.294678 126.09108 3816.301758 127.086731 10977.274414 128.034576 3361.521973 128.070724 51438.988281 130.049988 35890.015625 141.102112 9360.348633 142.049622 6888.018066 142.086349 21827.152344 143.082779 2471.461914 144.065582 13093.625 144.101822 618261.1875 145.060562 4682.127441 146.044861 4336.522949 148.060272 753761.375 153.101761 13156.344727 154.0495 2408.404297 154.086151 9811.248047 160.132568 3820.956787 161.091934 188209.265625 161.10556 6042.463867 161.136444 23805.994141 162.075974 12232.196289 162.111755 3490.320801 166.086227 12619.541992 171.112625 44135.503906 172.060211 8904.490234 172.096481 47835.355469 179.092789 2773.26709 189.088486 16984.681641 189.12323 499549.125 190.071701 42625.984375 190.107193 741783.375 207.056717 3999.076904 207.076691 5439.915527 207.097519 477382.90625 207.133469 465899.0625 207.19342 13805.110352 211.357269 2387.650146 END IONS BEGIN IONS TITLE=CCMSLIB00016347366 PEPMASS=207.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H14N2O5/c8-6(12)1-5(7(13)14)9-2-4(11)3-10/h4-5,9-11H,1-3H2,(H2,8,12)(H,13,14)/t4-,5?/m1/s1 INCHIAUX=PEGXWGRIMLVKFY-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347366 SCANS=4339 60.045231 2398.614502 61.51236 1900.458008 62.75618 1769.891113 64.260422 1857.31604 70.06588 302010.78125 72.196716 1859.658325 74.060791 7793.404297 83.91114 1915.798218 84.08149 6884.638672 86.480438 2095.269775 88.039841 23453.066406 92.065117 4189.401367 92.071129 132481.921875 92.077072 3217.953857 92.54895 3702.954834 92.554123 3514.466309 99.999962 2431.352783 100.076073 5091.374023 102.055344 39280.761719 108.009277 2429.070312 111.09304 2302.252441 115.086639 3919.525635 116.05407 5521.80957 116.070831 790731.5 116.087486 3772.397949 120.080917 36687.375 126.091743 3631.111328 127.086746 9777.480469 128.070648 48245.863281 128.810822 2520.908936 130.049927 8562.961914 141.102234 9058.571289 142.049911 3165.787842 142.086105 16677.408203 144.065506 4117.793945 144.101822 501045.96875 148.060318 160163.546875 153.101776 11040.296875 154.086472 11869.398438 160.133591 5939.974121 161.091797 38336.574219 161.136383 42524.859375 162.076096 4910.001465 162.112518 5039.246582 162.738129 2243.240479 166.085968 14583.861328 171.112671 49473.375 172.096634 37734.378906 189.08783 4249.885254 189.12326 456920.6875 190.071213 11278.429688 190.107208 600354.625 190.142899 3395.93457 207.09877 98102.046875 207.133636 558923.6875 207.192459 15524.599609 208.081345 3789.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016347367 PEPMASS=229.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H14N2O5/c8-6(12)1-5(7(13)14)9-2-4(11)3-10/h4-5,9-11H,1-3H2,(H2,8,12)(H,13,14)/t4-,5?/m1/s1 INCHIAUX=PEGXWGRIMLVKFY-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347367 SCANS=4340 54.4226 2541.630615 55.86573 2884.416992 57.26918 3734.426025 65.635559 2882.554688 67.684662 2643.345947 73.115417 3055.005127 75.254951 3004.323242 77.113823 2596.960205 77.404137 2986.341553 77.97644 2776.811279 84.11441 3382.888672 90.977203 516660.1875 91.980499 17229.429688 92.548058 3606.01123 92.553123 10540.051758 92.981407 256079.09375 110.021477 12491.652344 112.935867 2826.3479 114.052811 72795.398438 120.003326 8552.849609 120.529922 3199.887207 120.989754 14954.035156 126.052696 46124.667969 138.016098 253374.046875 138.027283 4605.328613 138.052475 215701.328125 140.06813 446998.09375 158.964096 43377.296875 160.968216 90884.835938 160.981735 5166.141602 170.042236 431871.8125 179.85759 3208.605957 184.05806 22957.199219 185.089478 29414.087891 193.093826 5227.602051 194.042374 7634.008789 194.079071 18129.037109 211.068741 18739.404297 211.105194 139551.140625 211.125854 4119.423828 212.053421 82512.484375 212.089005 172904.546875 212.109665 4418.094727 229.031616 12696.233398 229.042786 7801.183594 229.079498 1864604.0 229.114853 867635.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347368 PEPMASS=208.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H13NO6/c9-3-4(10)2-8-5(7(13)14)1-6(11)12/h4-5,8-10H,1-3H2,(H,11,12)(H,13,14)/t4-,5?/m1/s1 INCHIAUX=WQYBHLKYLBMXCZ-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347368 SCANS=4341 50.443649 1914.414429 51.895309 1977.04187 52.019699 3863.956055 56.047989 3256.699707 56.050289 15069.268555 57.034489 7473.856934 58.06604 5228.680664 60.045101 7723.297852 70.065788 8831.28418 71.551666 2212.411377 74.024399 3229.682861 74.060707 38131.835938 74.088501 2230.837646 75.044739 3911.830566 76.904083 2514.406738 80.050049 3166.933838 82.066063 3524.768555 84.044907 32612.046875 84.960274 125668.046875 86.024246 20468.703125 88.039818 192705.078125 93.074677 3007.626709 95.173141 2451.343018 96.044647 13921.742188 100.039711 91617.625 100.076103 8061.559082 102.055313 404922.96875 102.069817 3879.031494 102.970589 46787.636719 107.049431 9014.59668 112.03949 6930.430664 114.055229 76565.632812 116.033997 6226.78418 116.07061 8053.356934 117.074142 10985.183594 118.04995 24544.599609 118.086411 43364.667969 120.980881 39648.507812 121.064774 6589.399902 121.084373 3619.419922 125.986259 25937.853516 126.055 44041.105469 128.03421 186401.125 130.04985 203773.40625 133.031464 2949.865479 134.044388 11051.474609 138.99118 10668.548828 142.049789 132574.515625 142.058411 2820.626465 143.985199 3910.207031 143.996719 132684.109375 144.013596 3508.145264 144.065414 276814.1875 144.077148 4666.42041 144.101669 3302.10498 145.105438 12318.210938 146.044632 242084.09375 148.060242 1542937.375 148.084915 10367.0 149.063705 9047.125 154.03244 2476.445068 154.037567 3144.898682 154.049728 32254.755859 160.060226 47999.316406 162.007309 30743.152344 162.047745 11203.760742 162.053513 8871.713867 162.075867 1841775.625 162.098099 12812.661133 162.104294 11991.348633 162.127777 7509.55957 166.593521 2290.55542 167.012299 11460.764648 167.088211 2420.69043 169.165527 3096.09082 172.060089 57955.417969 187.864853 3664.255127 190.04335 7941.791992 190.070862 261075.25 190.084564 4297.696777 190.126297 14209.506836 190.270432 2970.965088 191.110214 19757.775391 204.129379 2985.588135 208.040222 12590.124023 208.049164 10684.255859 208.081329 2169557.75 208.114075 8645.939453 208.122681 10386.426758 208.13501 23023.867188 208.167572 5324.776855 END IONS BEGIN IONS TITLE=CCMSLIB00016347369 PEPMASS=208.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H13NO6/c9-3-4(10)2-8-5(7(13)14)1-6(11)12/h4-5,8-10H,1-3H2,(H,11,12)(H,13,14)/t4-,5?/m1/s1 INCHIAUX=WQYBHLKYLBMXCZ-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347369 SCANS=4342 51.745232 2723.040771 52.01965 5494.417969 56.05032 12048.649414 57.034512 7471.412598 58.066219 2970.121338 60.045219 8534.979492 60.963058 3187.084961 70.065826 5605.821289 70.647087 4036.566406 74.024498 3892.9646 74.06073 32407.119141 84.045029 31003.074219 84.960274 135255.1875 86.024223 17809.140625 88.039864 177160.359375 92.552139 10008.43457 96.044724 10365.773438 100.039742 85100.453125 100.076118 5775.876465 102.055344 354945.75 102.970657 44831.0625 107.049309 10742.269531 112.039543 7014.135254 114.055138 62736.457031 116.034477 9677.770508 118.050056 22342.373047 118.086487 31865.728516 120.981033 26716.921875 121.064751 7177.568359 125.986259 29637.908203 126.055099 38362.378906 128.034302 164120.546875 128.042328 3354.599121 129.677399 3477.014404 130.040085 8257.59668 130.049881 185560.609375 130.057404 3769.263672 133.031662 4816.068848 134.044876 10780.523438 142.038681 6417.093262 142.04985 126648.0625 142.058472 2192.789795 143.378601 4180.631836 143.99678 120063.195312 144.053833 7162.194824 144.065475 211574.328125 144.077164 5238.657227 145.105347 5068.393555 146.044678 220553.921875 148.060272 1451958.875 149.062805 5879.775391 153.252548 3837.611084 154.049713 20238.246094 160.060455 44551.835938 162.007156 23339.548828 162.047684 11822.908203 162.054306 6979.095215 162.075897 1642905.125 162.103851 9039.370117 162.127609 10537.257812 167.012527 10107.833984 168.801575 4152.215332 172.059845 45608.5 177.07579 3935.454346 190.04512 6473.815918 190.070847 241762.015625 190.126343 5631.138672 191.110138 7637.760254 208.040314 15194.654297 208.050369 9231.887695 208.081375 2086366.875 208.121918 11376.375 208.134644 17652.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016347370 PEPMASS=222.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H15NO6/c10-4-5(11)3-9-6(8(14)15)1-2-7(12)13/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6?/m1/s1 INCHIAUX=GLRSCMXFSQFQLJ-LWOQYNTDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347370 SCANS=4343 70.065819 1899.271973 74.060799 9491.226562 74.453972 1875.502319 84.045036 22089.998047 84.081367 50444.53125 85.029053 4555.702637 85.079376 4760.623047 85.084702 48810.578125 90.976936 2893.808594 91.055 2137.728027 92.071243 14357.710938 92.551933 2157.857666 93.074181 2467.650391 94.547028 2523.589355 96.044769 4087.608643 98.06044 22341.232422 102.055573 4397.78125 107.049637 14693.304688 110.060417 3369.397949 112.075996 3868.889893 114.055122 24870.445312 116.070663 4883.419434 116.088287 5610.060059 116.986053 4459.905273 121.06485 12086.62207 122.060257 2301.009766 128.070862 4101.399902 130.040756 1637.407837 130.049988 35660.738281 130.08638 33928.007812 131.053574 8058.114258 131.081497 4001.03418 131.089905 51665.75 134.996536 5560.368164 137.954636 2058.357178 140.070404 31746.238281 141.073364 2306.642578 142.04982 38591.851562 142.08638 3169.577393 143.053909 3117.32959 143.089661 5950.312012 148.042572 4570.828613 148.060699 2259.958496 156.06546 12166.394531 157.105743 2953.244141 158.012482 2886.980957 158.081039 45936.09375 158.094269 2889.824219 158.117264 15295.981445 159.085068 4566.48877 159.121017 77926.265625 160.04303 2131.780273 160.060471 9780.732422 162.058105 7745.138184 162.076263 2133.648926 163.099792 2154.637695 164.106964 4457.85498 166.316116 1909.594849 168.06517 14963.71875 176.075851 5554.477539 176.091675 247646.640625 176.124115 3008.894775 176.143066 2142.177002 177.132217 10094.875977 182.944778 2156.033691 186.06041 2287.253662 186.075912 87602.640625 187.079056 20606.619141 187.115891 6572.462891 194.11795 7801.327637 204.088257 18331.607422 204.123795 4721.257812 204.142303 11134.337891 205.090347 6102.516602 205.126465 82138.328125 220.114471 2560.873535 222.041397 14031.755859 222.097366 262606.46875 222.113205 15864.457031 222.133698 3390.974365 222.152542 214658.171875 238.123764 3398.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016347371 PEPMASS=222.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H15NO6/c10-4-5(11)3-9-6(8(14)15)1-2-7(12)13/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6?/m1/s1 INCHIAUX=GLRSCMXFSQFQLJ-LWOQYNTDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347371 SCANS=4344 74.060593 5995.084961 75.819946 1733.093384 84.044884 14595.652344 84.081421 16569.0 85.048347 3123.990234 85.084648 17729.833984 88.040077 2256.759521 90.97731 2475.736572 92.070953 6985.695801 92.553307 3016.097656 96.045113 3030.751953 98.060257 15148.96875 99.063972 2293.784424 102.055099 4769.609375 105.941681 2320.947754 107.049538 14992.068359 110.060341 3364.567871 112.075508 2348.809326 114.055077 18865.6875 115.058517 4459.396973 116.070442 5998.688965 116.087959 3865.353271 116.985672 3194.585205 121.064987 9409.538086 123.910027 1943.484741 125.106323 1754.438721 128.07048 5175.021973 130.04985 55162.207031 130.059189 3280.84375 130.086426 16938.691406 130.605942 2060.428955 131.053482 36026.15625 131.089874 23094.916016 133.031525 2123.280762 134.996323 4829.629883 140.070358 22983.517578 141.074142 9670.209961 142.038986 2056.813232 142.049789 37215.941406 143.053406 21566.458984 148.042877 2741.086182 148.060394 5177.553711 156.065506 8291.756836 157.974213 1907.249878 158.013031 3733.11084 158.081024 38009.777344 158.117599 4895.395996 159.084442 23233.294922 159.120758 27179.041016 160.060501 9061.642578 162.058029 9216.606445 162.075836 8212.725586 164.106735 3402.38501 168.065964 10589.15332 169.068588 7112.575195 171.406754 2369.654785 176.09166 193932.203125 176.109146 19292.064453 176.125504 3529.624023 176.143127 3431.900146 177.13176 3677.569824 178.122452 3073.357666 186.060196 2342.32373 186.075974 63049.878906 186.092743 3490.793457 187.079376 98720.859375 187.114136 2479.866943 194.117615 10429.87207 196.811081 2065.207031 204.086472 20580.851562 204.103546 3808.519043 204.122391 3009.253662 204.14151 5751.626953 205.089798 23083.775391 205.125992 27463.806641 222.050507 7360.886719 222.079025 17028.492188 222.097015 215084.625 222.11618 51749.5 222.151764 83013.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016347372 PEPMASS=221.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H16N2O5/c9-7(13)2-1-6(8(14)15)10-3-5(12)4-11/h5-6,10-12H,1-4H2,(H2,9,13)(H,14,15)/t5-,6?/m1/s1 INCHIAUX=ANAXBIUFWDFXLB-LWOQYNTDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347372 SCANS=4345 51.159359 2685.001465 54.760849 3211.23999 55.27747 4166.878418 56.0504 8739.573242 57.034481 3698.744873 60.045151 5553.308594 64.813507 3362.910889 69.90786 3477.21167 74.060722 35029.871094 74.728882 4532.807617 84.045036 12273.978516 87.06794 5537.553223 88.039993 8036.380371 88.076317 4123.100098 92.551758 6434.647949 97.047707 3415.203369 102.055344 1071789.25 104.053177 4161.04248 113.023483 5436.755859 114.05529 12477.245117 116.070831 7790.453125 118.068367 8072.355469 126.054703 22772.277344 128.070648 10198.34668 130.049759 14617.000977 130.068649 12034.277344 131.071899 17136.070312 131.080856 6799.522949 132.080887 4759.086914 133.032043 5286.947754 134.094147 12708.711914 140.071045 16901.976562 144.06543 106267.046875 156.06543 4193.752441 157.086838 6287.341309 159.075577 17823.441406 160.059891 9983.46875 161.091934 353528.9375 162.047638 25868.216797 162.054245 13045.753906 162.075912 3507498.75 162.103897 22175.615234 168.066437 5049.94873 171.077286 4685.915039 172.060333 4413.460938 174.075562 5811.259766 175.098068 13301.327148 176.091614 16527.615234 180.099289 869110.3125 185.092133 9826.689453 186.075653 6679.342285 189.086639 5550.638672 192.066299 6310.374512 193.06929 58915.359375 203.090454 53364.929688 204.086487 54689.90625 221.067017 15918.366211 221.113098 1448637.125 221.171646 34435.917969 221.207626 18110.574219 END IONS BEGIN IONS TITLE=CCMSLIB00016347373 PEPMASS=221.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H16N2O5/c9-7(13)2-1-6(8(14)15)10-3-5(12)4-11/h5-6,10-12H,1-4H2,(H2,9,13)(H,14,15)/t5-,6?/m1/s1 INCHIAUX=ANAXBIUFWDFXLB-LWOQYNTDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347373 SCANS=4346 53.262341 2181.421143 53.51527 1948.582397 53.854721 2035.950562 54.510231 2022.980469 56.03331 2150.53418 56.05035 5221.119141 57.034439 4362.501465 62.779072 2575.23584 68.050308 6229.761719 69.133339 2396.485352 70.065643 3500.246826 74.060669 10264.625977 83.736488 2595.505127 84.044968 102212.921875 84.050148 3731.765137 84.081367 298255.9375 84.085503 5449.862305 85.029114 14040.924805 85.065392 3369.506836 86.060738 4158.162109 86.096992 5303.371094 86.761253 2559.463867 92.065857 4039.406494 92.071114 55674.324219 92.549454 3423.874023 93.587128 2543.766357 94.065536 3289.79834 96.044724 7593.160645 98.060463 56234.175781 98.096817 4607.856445 102.055473 19235.632812 107.049652 2848.55127 109.72847 2542.470703 110.060112 6144.726562 112.039047 2695.779541 112.075974 16395.484375 114.05513 128893.367188 114.092056 2565.554199 118.065353 6792.364746 119.471481 2527.202881 121.064789 3215.201904 122.060387 6405.88916 128.061081 2544.727051 128.070755 4483.149902 130.049881 995629.625 130.086258 368079.46875 132.080902 7151.786621 140.059326 3981.940186 140.070465 151855.90625 140.081772 3558.613281 142.049805 328778.875 142.08609 27542.328125 144.101837 7566.668945 147.916763 2788.254395 156.065445 42333.945312 156.102432 6112.065918 158.070984 6187.526367 158.08107 390310.1875 158.117355 288299.1875 160.060089 3349.313965 162.077042 5234.120605 168.051086 5069.308105 168.065445 98542.453125 168.101608 5714.536621 175.096115 5934.263184 175.107574 302775.40625 176.091858 28375.128906 176.127823 40270.09375 185.12793 5322.3125 186.042038 9318.6875 186.049408 9462.727539 186.062744 19345.558594 186.075897 1367488.125 186.109802 33363.472656 203.102539 16212.40332 203.138962 58417.542969 204.07106 6398.35791 204.086502 383614.625 204.122681 297699.9375 221.068726 4021.129639 221.095123 11928.332031 221.113342 802706.5 221.148758 778551.375 221.206726 15609.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016347374 PEPMASS=243.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H16N2O5/c9-7(13)2-1-6(8(14)15)10-3-5(12)4-11/h5-6,10-12H,1-4H2,(H2,9,13)(H,14,15)/t5-,6?/m1/s1 INCHIAUX=ANAXBIUFWDFXLB-LWOQYNTDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347374 SCANS=4347 50.864262 5992.040039 53.517281 7180.861816 62.78587 6727.178711 65.360939 7624.902344 82.157478 7064.838867 92.550484 29216.427734 106.950958 13269.170898 114.052673 15783.938477 145.2603 9999.547852 152.031631 52351.003906 183.073822 33545.777344 184.059235 14093.938477 194.041901 34012.722656 202.081482 39654.53125 211.068817 56246.261719 243.094833 6189648.0 243.146973 36140.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016347375 PEPMASS=243.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H16N2O5/c9-7(13)2-1-6(8(14)15)10-3-5(12)4-11/h5-6,10-12H,1-4H2,(H2,9,13)(H,14,15)/t5-,6?/m1/s1 INCHIAUX=ANAXBIUFWDFXLB-LWOQYNTDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347375 SCANS=4348 58.281609 15011.330078 59.880508 12154.291992 60.772812 18271.859375 67.368057 13305.295898 68.120827 12870.620117 89.757584 13205.452148 92.54895 23206.0625 92.554642 34915.027344 94.850227 13574.694336 96.764847 14951.935547 114.052803 14235.219727 124.037018 385405.34375 134.018814 716193.4375 152.031601 320712.65625 160.045593 18293.941406 177.546722 14372.716797 189.064865 20286.257812 190.046799 26233.986328 197.089432 34736.003906 198.073105 159826.203125 199.104904 74823.039062 207.073898 332317.8125 208.057831 2488178.5 225.084259 3006761.0 226.068283 3344670.25 243.094849 9712956.0 243.145355 61364.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016347376 PEPMASS=150.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@@H](O)CO INCHI=InChI=1S/C5H11NO4/c7-3-4(8)1-6-2-5(9)10/h4,6-8H,1-3H2,(H,9,10)/t4-/m1/s1 INCHIAUX=QAWXKOMAJMCEKR-SCSAIBSYSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347376 SCANS=4349 56.05035 47330.742188 58.065842 3666.605225 60.045059 7386.469727 60.155079 1702.955322 61.01144 21587.857422 71.595482 1435.296021 74.024117 2909.439209 74.060593 7519.289062 76.039673 3189.42334 84.487282 1662.735352 86.060387 7517.274902 87.026863 10094.506836 88.039871 53414.140625 90.037613 4236.02832 91.054626 4856.802246 92.550011 1916.98877 102.055344 58743.523438 102.062187 1738.220703 104.053207 168279.265625 104.058723 3016.452881 104.060532 3748.66333 104.070953 113033.867188 104.076561 1237.151245 105.037498 3064.438232 105.070221 94897.976562 105.075958 1792.193115 114.054947 9934.599609 132.065567 40496.105469 133.031738 162487.640625 150.058167 34149.265625 150.076035 143411.78125 150.090332 8293.50293 150.115799 2595.180176 150.127655 134802.5625 154.460297 1876.927734 163.208832 2189.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016347377 PEPMASS=249.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-6(2)9(10(16)17)12-8(15)4-11-3-7(14)5-13/h6-7,9,11,13-14H,3-5H2,1-2H3,(H,12,15)(H,16,17)/t7-,9+/m1/s1 INCHIAUX=LBBXJMOBXBPKBL-APPZFPTMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347377 SCANS=4350 59.941078 37056.730469 60.615002 32045.835938 62.285069 85948.15625 72.081367 315507.34375 72.330833 37678.394531 74.06086 71826.109375 74.721573 34021.636719 84.081451 81809.984375 86.060593 258313.4375 91.410759 34275.457031 92.071663 40556.628906 92.552017 128999.53125 100.007446 34502.359375 101.555801 36328.621094 102.238953 38108.722656 104.056374 188301.625 104.070976 26729532.0 111.655731 38417.691406 113.107803 47343.8125 115.910751 36222.558594 118.086357 954622.125 129.102234 220716.78125 130.086487 148180.609375 141.102295 319493.21875 150.075775 78469.976562 155.117737 512152.59375 158.436157 41290.773438 162.066833 40553.078125 167.117538 372184.1875 175.107864 58190.636719 181.954575 43449.636719 185.128052 108934.640625 187.107819 234275.21875 188.497223 41999.609375 201.123413 219301.875 203.13887 1988345.625 213.123672 156807.8125 231.112274 139959.421875 231.133972 549850.125 236.134109 38769.234375 249.076233 311635.03125 249.08786 208118.890625 249.144226 28359486.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347378 PEPMASS=271.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-6(2)9(10(16)17)12-8(15)4-11-3-7(14)5-13/h6-7,9,11,13-14H,3-5H2,1-2H3,(H,12,15)(H,16,17)/t7-,9+/m1/s1 INCHIAUX=LBBXJMOBXBPKBL-APPZFPTMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347378 SCANS=4351 50.207161 30398.142578 52.12228 21215.828125 58.23584 24159.84375 59.424931 20962.087891 61.654041 20156.521484 67.78038 59490.570312 67.858231 23600.123047 83.011459 23538.410156 92.551933 61094.105469 126.052597 312358.625 140.068237 307089.78125 154.047516 405488.3125 162.050262 150042.671875 172.027176 136773.328125 172.033157 87033.828125 172.057846 16124474.0 172.082245 101198.09375 172.088577 105818.578125 187.504898 26670.845703 214.161621 27313.863281 219.142105 28465.103516 225.120834 78213.90625 253.046844 80954.898438 253.115707 135065.03125 271.063965 293548.65625 271.077087 103847.898438 271.126129 27321476.0 271.174896 149369.140625 271.187103 199472.578125 271.203888 60947.476562 271.254517 30136.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016347379 PEPMASS=230.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@@H](O)CO INCHI=InChI=1S/C9H15N3O4/c13-4-7(14)3-11-8(9(15)16)1-6-2-10-5-12-6/h2,5,7-8,11,13-14H,1,3-4H2,(H,10,12)(H,15,16)/t7-,8?/m1/s1 INCHIAUX=MTDCRUYAJMVUJV-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347379 SCANS=4352 56.05022 35140.351562 56.48399 26067.048828 57.527161 41513.34375 68.049843 39345.363281 70.252937 27777.595703 74.060738 225845.34375 81.045197 103586.835938 82.053398 113351.765625 83.060966 2469057.5 92.071121 187630.53125 92.551437 57247.585938 95.060829 1688398.625 96.036926 30563.417969 102.05526 175887.78125 104.071053 573775.875 109.063721 66528.078125 110.071213 128397.015625 110.078407 33828.570312 111.05555 2075999.375 112.086906 99209.476562 114.04509 34829.835938 114.052856 527629.0 122.07119 81414.460938 124.077858 70956.4375 124.087029 2094620.0 124.095139 24651.685547 136.086441 62010.640625 138.102417 444655.53125 138.999863 570449.3125 139.049789 86896.539062 140.067795 204937.3125 142.086578 38825.449219 148.059952 110755.984375 148.086594 136437.78125 150.102356 189464.8125 154.097321 339333.5625 166.097321 649976.9375 167.081146 35649.511719 168.063751 46733.054688 168.113007 168699.5 170.042267 148026.078125 184.073792 220224.75 184.081543 171061.40625 184.10791 30969810.0 184.135193 162834.4375 184.142136 205189.9375 184.151428 70316.632812 186.10611 38851.941406 186.12352 1630698.625 186.140381 52374.496094 194.092224 102218.0 212.052338 106234.0 212.102844 388841.03125 221.414307 35618.007812 230.026672 106365.757812 230.044495 115977.976562 230.06366 8699007.0 230.091599 188302.765625 230.11322 21099792.0 230.161758 128499.046875 230.212753 50669.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016347380 PEPMASS=230.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@@H](O)CO INCHI=InChI=1S/C9H15N3O4/c13-4-7(14)3-11-8(9(15)16)1-6-2-10-5-12-6/h2,5,7-8,11,13-14H,1,3-4H2,(H,10,12)(H,15,16)/t7-,8?/m1/s1 INCHIAUX=MTDCRUYAJMVUJV-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347380 SCANS=4353 50.082409 39065.277344 53.28038 37144.507812 57.527489 69229.859375 74.06073 287994.6875 82.053627 193473.875 83.060997 4172921.5 86.060463 77825.632812 92.071098 268217.03125 92.553261 85247.273438 95.060837 2916461.25 102.055443 354413.53125 104.0709 1050215.875 107.060654 75864.554688 109.06366 102030.671875 110.071564 271454.78125 111.055542 3232453.25 112.087151 156002.03125 122.07135 83157.859375 124.087051 3994874.0 124.094193 51101.007812 136.086243 77464.585938 138.102448 662006.3125 139.049103 60303.699219 142.086487 57220.601562 146.117462 136428.65625 148.060379 178876.46875 148.087067 256160.78125 150.102463 286512.625 154.097321 532620.875 156.076401 123382.4375 166.097519 1065370.0 168.11348 296518.4375 182.911041 63934.183594 184.063751 100624.875 184.073837 363671.4375 184.080627 217396.015625 184.107925 52441456.0 184.141861 378233.3125 184.15155 126017.257812 186.106323 83214.007812 186.12352 2955402.25 186.14064 80084.703125 189.621674 53483.207031 194.091629 133361.34375 212.102814 748796.6875 213.093582 57676.542969 230.066147 185693.828125 230.113312 35856720.0 230.150131 169160.828125 230.16098 212740.8125 230.175385 88206.125 230.186111 63158.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016347381 PEPMASS=230.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@@H](O)CO INCHI=InChI=1S/C9H15N3O4/c13-4-7(14)3-11-8(9(15)16)1-6-2-10-5-12-6/h2,5,7-8,11,13-14H,1,3-4H2,(H,10,12)(H,15,16)/t7-,8?/m1/s1 INCHIAUX=MTDCRUYAJMVUJV-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347381 SCANS=4354 50.610241 2446.388184 56.050289 2920.416504 57.527431 5526.814453 60.407909 2213.155273 68.415108 2405.584717 74.060806 14861.115234 77.283501 2601.224609 81.045624 2962.453125 82.053596 7962.658691 83.060989 228476.171875 86.060272 4869.691895 92.071167 14525.205078 92.549683 5807.750977 92.554771 3728.390381 95.060837 169010.796875 102.055382 15707.547852 104.070992 68412.585938 107.06031 3766.295654 109.063698 5339.359863 110.071632 12972.098633 111.055573 172381.125 112.086838 6637.795898 113.764603 2496.848145 118.064491 4079.488525 118.085602 3174.476562 121.46917 2694.011475 122.071609 6929.533203 124.087067 194798.03125 136.086578 5433.996582 138.102661 38585.179688 139.049118 5703.619141 146.117493 3953.310791 148.060287 9063.99707 148.087326 14720.176758 150.10257 16345.839844 154.097321 19514.759766 166.097458 61194.578125 167.079941 2951.332275 168.112976 10342.75293 184.063858 7858.816895 184.107941 2860491.0 184.135086 20114.443359 184.141937 24847.960938 184.205322 16118.076172 185.320328 2999.935547 186.106216 3827.922119 186.12355 160748.8125 186.140762 5930.35498 194.093063 8081.892578 195.10202 5326.637695 195.137741 6387.485352 202.161621 4671.836914 212.102661 40833.257812 213.112503 3293.344971 230.064682 12966.71875 230.0755 9196.351562 230.113403 2003930.5 230.152008 11082.808594 230.159973 14473.095703 230.176132 3125.849609 230.187973 7796.413574 230.210007 29497.072266 230.246017 21369.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016347382 PEPMASS=252.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@@H](O)CO INCHI=InChI=1S/C9H15N3O4/c13-4-7(14)3-11-8(9(15)16)1-6-2-10-5-12-6/h2,5,7-8,11,13-14H,1,3-4H2,(H,10,12)(H,15,16)/t7-,8?/m1/s1 INCHIAUX=MTDCRUYAJMVUJV-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347382 SCANS=4355 50.68515 15819.166992 50.921822 16674.779297 51.432281 16966.691406 63.022301 74150.976562 63.025181 22795.080078 64.312233 17841.291016 76.500763 20398.007812 79.968689 21053.753906 80.521629 20594.607422 80.685707 23607.158203 92.552193 135722.875 114.052979 210683.796875 114.162521 21531.242188 126.052254 78068.101562 133.037186 1188811.625 146.06871 64958.457031 160.132553 52817.546875 161.032104 53528.003906 161.136627 113077.234375 170.029099 39201.859375 170.042206 505773.78125 174.063492 230119.515625 178.059692 34021.027344 183.985641 22014.013672 193.11467 25230.169922 204.075272 34399.886719 206.089783 472535.40625 208.105515 1072848.375 221.577042 22025.511719 234.084671 3807871.25 252.040527 227773.34375 252.051392 164110.453125 252.095169 31286064.0 252.138458 134578.21875 252.150833 215086.53125 252.165237 133212.609375 252.196487 46260.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016347383 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@@H](O)CO INCHI=InChI=1S/C7H13NO3S/c9-4-5(10)3-8-6-1-2-12-7(6)11/h5-6,8-10H,1-4H2/t5-,6+/m1/s1 INCHIAUX=BIACSEBXMILIMV-RITPCOANSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347383 SCANS=4356 56.050289 3075875.0 57.034328 416892.4375 63.685711 265349.3125 68.05027 449819.21875 70.065918 1049629.625 73.011192 1899577.125 74.056572 383979.25 74.060707 6432216.0 75.044571 331455.5 82.06572 1716350.75 84.264839 298206.125 88.861053 289222.6875 89.748573 289339.71875 90.037773 4410987.5 92.07119 3675027.0 92.549561 895702.6875 92.55481 457459.8125 98.096962 1255833.5 99.026741 997282.0 100.075958 532514.9375 101.005913 2341957.25 102.030746 843794.8125 102.03759 33938768.0 102.289597 324391.21875 104.053192 4649121.0 111.026497 347226.34375 112.076073 2411496.0 114.037613 2718998.25 116.053047 20491816.0 118.03212 2339662.25 128.052902 8811440.0 130.032272 6500922.0 130.086243 27554092.0 133.031799 3670733.5 141.778793 452747.8125 144.047653 1919811.875 144.101883 527441.5 145.068512 324470.875 146.063232 10916003.0 146.099869 3005710.5 146.116928 1943378.75 150.057571 353886.59375 156.047699 3719116.5 164.045181 2767559.5 164.050842 2309236.5 164.073792 402315200.0 164.096481 2187663.75 164.1026 2869149.0 164.110672 1080795.25 164.135117 407217.96875 174.058167 41241748.0 192.032166 1406562.25 192.040588 598465.875 192.068649 195793936.0 192.10524 3659445.0 192.123657 1016235.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347384 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@@H](O)CO INCHI=InChI=1S/C7H13NO3S/c9-4-5(10)3-8-6-1-2-12-7(6)11/h5-6,8-10H,1-4H2/t5-,6+/m1/s1 INCHIAUX=BIACSEBXMILIMV-RITPCOANSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347384 SCANS=4357 51.978741 107280.0 56.05032 1315402.0 56.052582 137212.953125 57.03447 192823.875 62.777229 123506.664062 68.05043 132198.78125 70.066063 493865.09375 73.011337 800642.25 74.060783 3301482.75 75.027107 339071.71875 82.065804 621268.25 82.338707 133476.34375 90.032494 193268.65625 90.037773 2918232.75 92.071167 1442602.875 92.549896 285095.8125 92.554993 217193.546875 98.096771 272497.84375 99.026642 639479.4375 100.075951 375293.78125 101.005783 1174157.5 102.037613 16127911.0 103.021973 225145.75 104.053207 2422643.5 105.373047 134406.890625 111.026733 213974.734375 112.076187 1144514.125 114.037598 1321851.75 115.366997 134521.390625 116.041069 177924.546875 116.053146 9430063.0 118.032639 1038638.625 128.045059 102015.773438 128.052979 4775704.0 130.023071 279255.84375 130.032242 3513019.25 130.072052 197199.90625 130.086319 12419366.0 132.084152 2056886.375 133.031769 303246.71875 134.375626 136265.890625 144.047638 1404913.25 146.051697 279475.34375 146.063354 5826453.0 146.072525 105471.21875 146.099319 198343.40625 156.047806 2281006.0 163.066635 153098.03125 164.013321 172467.65625 164.037277 546154.75 164.04509 1492121.375 164.050964 1092985.375 164.073883 208983888.0 164.096878 1363254.625 164.102402 1373708.625 164.11084 489136.03125 164.126846 206633.4375 174.058289 21978378.0 192.032211 782941.1875 192.040848 404410.71875 192.068756 110133928.0 192.10524 1946996.75 192.117172 119479.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016347385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-3-6(2)8(9(13)14)10-4-7(12)5-11/h6-8,10-12H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8-/m0/s1 INCHIAUX=TWILDNHIVZSWAM-RNJXMRFFSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347385 SCANS=4358 51.52047 16348.836914 55.055389 6067.223633 57.034351 7156.649902 57.05846 5427.879883 57.07082 12663.053711 60.517971 4409.53418 70.065804 103759.242188 70.06942 8184.75293 72.081528 40359.628906 74.060783 27581.431641 81.070976 6506.933105 84.08139 69092.59375 84.086197 8307.055664 86.06057 11862.132812 86.096962 57451.242188 87.06842 6228.763672 88.076248 98793.859375 89.042587 8320.663086 92.550591 13338.858398 98.096939 43342.464844 99.02681 13081.291016 101.00605 32735.214844 104.053268 179500.5625 104.058678 5060.705078 104.070831 10905.610352 106.086884 16426.113281 110.096977 23692.869141 113.042442 21347.916016 114.037231 7294.395996 116.05307 831709.0625 116.07032 8840.119141 116.107307 73494.546875 118.068977 27893.011719 126.091522 6666.358398 128.05275 78162.75 128.107056 143112.21875 130.031784 9875.077148 130.058563 14537.635742 130.068558 492026.71875 130.078415 11191.703125 130.122192 6549.717773 132.047729 35895.214844 132.102036 8261.299805 133.032043 7026.811523 142.068573 240285.84375 142.085938 84097.328125 142.122147 15247.206055 144.047806 218466.65625 144.092941 8510.304688 144.101852 307449.625 145.105133 16558.287109 146.064468 12356.092773 146.093399 27167.082031 146.098526 37848.03125 146.117477 4346950.5 146.136948 17008.601562 146.141815 31566.275391 148.043106 8472.566406 150.126175 8502.558594 155.094696 8246.307617 156.102448 16779.623047 158.063217 79315.585938 158.117599 27366.421875 160.078873 76275.09375 170.063599 84748.289062 170.117203 9586.322266 174.112793 7636.844238 178.048233 8850.148438 178.089493 3372173.5 178.115631 13834.993164 178.12204 23980.179688 188.039291 14725.026367 188.073868 2076347.5 188.109406 10625.589844 188.128036 74991.09375 206.044525 39535.722656 206.084503 6398482.5 206.138626 2212862.75 206.189606 75072.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016347386 PEPMASS=206.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-3-6(2)8(9(13)14)10-4-7(12)5-11/h6-8,10-12H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8-/m0/s1 INCHIAUX=TWILDNHIVZSWAM-RNJXMRFFSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347386 SCANS=4359 51.533989 76478.007812 57.034538 129537.101562 69.070557 400005.0625 70.066193 191234.6875 71.086189 182507.140625 74.060699 896671.9375 76.113449 74439.140625 84.081444 127476.757812 84.793503 75157.375 86.060318 78912.117188 86.096939 858675.25 87.306427 71248.226562 88.039902 210784.625 92.070969 681432.3125 92.548393 73764.695312 92.553703 113925.0625 96.081543 89886.617188 98.096786 1590016.875 98.58773 90603.25 100.112373 1225769.125 103.572357 76726.820312 112.112373 678393.6875 116.107018 709154.1875 119.068542 127439.210938 124.112312 180842.203125 133.083679 121016.125 142.122482 3444220.25 142.139526 128649.171875 144.101746 1643581.625 145.084229 524825.625 146.059921 746686.375 147.0634 2514760.0 158.117859 204142.71875 160.096237 769701.5625 160.105728 567459.5625 160.111176 574978.375 160.133011 128390712.0 160.154907 784115.9375 160.160919 877320.625 160.168045 239147.828125 162.384369 96710.203125 170.117294 233667.328125 171.063416 192655.421875 188.070465 223609.171875 188.127914 1729545.125 189.073853 7597290.0 206.098999 383239.375 206.106323 387505.09375 206.138458 57119308.0 206.169189 220763.796875 206.179077 458309.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016347387 PEPMASS=228.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-3-6(2)8(9(13)14)10-4-7(12)5-11/h6-8,10-12H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8-/m0/s1 INCHIAUX=TWILDNHIVZSWAM-RNJXMRFFSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347387 SCANS=4360 56.075588 21627.78125 57.029221 44120.503906 57.197021 20403.662109 89.703537 20547.978516 90.976913 77824.171875 92.07093 37316.710938 92.550507 76777.0625 110.460541 24882.496094 114.052673 623966.375 115.176773 30423.607422 132.246414 30908.931641 137.059509 280674.875 182.114502 115697.75 204.694809 28535.505859 210.110703 179106.890625 210.128418 32896.238281 214.274475 26933.451172 228.073532 143284.6875 228.120392 23600832.0 228.156555 93164.492188 228.167664 181489.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347388 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O4/c10-4-2-1-3-8(9(14)15)11-5-7(13)6-12/h7-8,11-13H,1-6,10H2,(H,14,15)/t7-,8?/m1/s1 INCHIAUX=VVDFMBJYUNNCPO-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347388 SCANS=4361 53.35445 11332.283203 55.403568 10292.299805 56.05056 21037.814453 62.573219 10557.742188 63.16708 11026.530273 70.065849 29220.501953 74.060806 22198.923828 78.531189 11636.325195 84.070992 21116.195312 84.081398 3333478.25 85.065437 36079.632812 86.097069 28095.800781 90.977287 52109.695312 92.071152 281760.9375 92.079857 14084.958008 92.553169 22985.21875 94.06543 15365.175781 98.096809 32722.574219 112.075951 51617.277344 114.091408 42650.234375 124.112282 30617.550781 126.777641 11849.007812 128.107132 22118.162109 130.049896 72554.734375 130.086319 2821459.25 140.071442 15468.113281 140.107056 34767.261719 142.086258 377531.53125 144.101791 172883.78125 155.117126 16382.917969 156.10173 88069.335938 158.082138 24668.220703 158.117493 3964788.25 168.065475 14518.269531 168.102234 42391.066406 171.112335 43381.84375 175.107346 20624.117188 176.128159 274187.96875 185.128769 51077.9375 186.076294 74199.679688 186.112366 337003.0 203.122726 13122.617188 203.138885 729288.1875 204.084351 27931.873047 204.091629 30492.962891 204.12291 4406568.5 221.149368 6785739.0 221.193741 38575.152344 221.207047 25026.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016347389 PEPMASS=243.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O4/c10-4-2-1-3-8(9(14)15)11-5-7(13)6-12/h7-8,11-13H,1-6,10H2,(H,14,15)/t7-,8?/m1/s1 INCHIAUX=VVDFMBJYUNNCPO-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347389 SCANS=4362 60.781979 8002.566406 65.089653 4157.299316 92.549263 7720.151367 92.554031 7014.858887 114.052582 37236.058594 124.038017 7033.798828 131.620682 5722.695801 134.079041 5847.292969 149.01329 5399.92334 152.068024 127200.398438 180.09938 75500.007812 187.122879 5360.943359 202.06839 7650.579102 208.058517 25424.029297 208.094055 83523.1875 225.086914 28861.591797 225.120895 163593.3125 226.070053 32338.964844 226.10466 177772.90625 226.12207 3798.602051 243.07814 20265.859375 243.091629 87466.8125 243.131271 4774921.0 243.183212 26674.513672 243.200607 18120.578125 243.287354 14968.708008 END IONS BEGIN IONS TITLE=CCMSLIB00016347390 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O4/c10-8(9(14)15)3-1-2-4-11-5-7(13)6-12/h7-8,11-13H,1-6,10H2,(H,14,15)/t7-,8?/m1/s1 INCHIAUX=YACLTUWSWMFZMM-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347390 SCANS=4363 53.35445 11332.283203 55.403568 10292.299805 56.05056 21037.814453 62.573219 10557.742188 63.16708 11026.530273 70.065849 29220.501953 74.060806 22198.923828 78.531189 11636.325195 84.070992 21116.195312 84.081398 3333478.25 85.065437 36079.632812 86.097069 28095.800781 90.977287 52109.695312 92.071152 281760.9375 92.079857 14084.958008 92.553169 22985.21875 94.06543 15365.175781 98.096809 32722.574219 112.075951 51617.277344 114.091408 42650.234375 124.112282 30617.550781 126.777641 11849.007812 128.107132 22118.162109 130.049896 72554.734375 130.086319 2821459.25 140.071442 15468.113281 140.107056 34767.261719 142.086258 377531.53125 144.101791 172883.78125 155.117126 16382.917969 156.10173 88069.335938 158.082138 24668.220703 158.117493 3964788.25 168.065475 14518.269531 168.102234 42391.066406 171.112335 43381.84375 175.107346 20624.117188 176.128159 274187.96875 185.128769 51077.9375 186.076294 74199.679688 186.112366 337003.0 203.122726 13122.617188 203.138885 729288.1875 204.084351 27931.873047 204.091629 30492.962891 204.12291 4406568.5 221.149368 6785739.0 221.193741 38575.152344 221.207047 25026.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016347391 PEPMASS=243.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O4/c10-8(9(14)15)3-1-2-4-11-5-7(13)6-12/h7-8,11-13H,1-6,10H2,(H,14,15)/t7-,8?/m1/s1 INCHIAUX=YACLTUWSWMFZMM-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347391 SCANS=4364 60.781979 8002.566406 65.089653 4157.299316 92.549263 7720.151367 92.554031 7014.858887 114.052582 37236.058594 124.038017 7033.798828 131.620682 5722.695801 134.079041 5847.292969 149.01329 5399.92334 152.068024 127200.398438 180.09938 75500.007812 187.122879 5360.943359 202.06839 7650.579102 208.058517 25424.029297 208.094055 83523.1875 225.086914 28861.591797 225.120895 163593.3125 226.070053 32338.964844 226.10466 177772.90625 226.12207 3798.602051 243.07814 20265.859375 243.091629 87466.8125 243.131271 4774921.0 243.183212 26674.513672 243.200607 18120.578125 243.287354 14968.708008 END IONS BEGIN IONS TITLE=CCMSLIB00016347392 PEPMASS=224.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-14-3-2-7(8(12)13)9-4-6(11)5-10/h6-7,9-11H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 INCHIAUX=WDKRPMQNUWVRRJ-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347392 SCANS=4365 56.02293 1132657.75 56.050289 3490632.0 59.339821 569796.0 61.011379 937112.75 70.065666 1578591.75 73.011292 5746218.5 74.060783 15132979.0 75.027023 2172140.25 82.065659 2524888.0 87.026802 1048342.25 89.355568 598991.4375 90.037788 7374322.0 92.071159 8344329.0 92.549957 2013141.875 99.026688 1121598.375 100.022034 970950.25 100.076172 1381917.75 102.03759 24975182.0 102.055443 5201025.5 104.053253 9885193.0 106.171562 748326.9375 112.076187 3653961.0 114.037514 5996509.5 114.055191 6263186.0 116.053017 11089734.0 116.070557 2770452.0 118.032158 1811702.125 128.053146 5933944.0 130.032211 3725386.75 130.086273 54998352.0 132.047836 1554293.25 133.031815 897188.75 134.063583 4567553.5 144.047623 6965928.0 146.051956 881753.1875 146.063293 16036357.0 150.058334 1015451.9375 156.048004 2984305.5 158.063461 3014647.5 160.112534 850373.5625 162.058273 16381217.0 164.045563 3885561.75 164.073792 586955136.0 164.096451 2801980.75 164.102737 3937501.75 164.118622 1095448.625 170.062775 2046561.0 171.59288 731013.5625 174.058197 31251306.0 176.073456 5440457.5 185.994736 670616.125 188.073654 5540280.0 190.107742 1432378.625 192.068542 8910038.0 206.084427 23091916.0 224.048874 3173121.25 224.059402 1751886.375 224.094803 457003744.0 224.140793 2701503.75 224.152969 980035.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347393 PEPMASS=224.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-14-3-2-7(8(12)13)9-4-6(11)5-10/h6-7,9-11H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 INCHIAUX=WDKRPMQNUWVRRJ-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347393 SCANS=4366 52.71685 5276.877441 56.022942 10340.338867 56.047989 9179.199219 56.050209 37690.742188 57.034519 6945.443359 61.0116 11201.53125 64.058792 6760.683594 66.687042 6050.118164 70.06601 17360.679688 71.050362 7310.755859 72.762421 6577.124023 73.011307 58813.246094 74.060768 175207.875 75.027061 18260.859375 81.875671 5671.970703 82.065826 18896.326172 85.761841 6565.450195 87.026657 13602.238281 88.039909 14061.450195 90.037666 81491.40625 92.071136 113640.570312 92.551826 35089.167969 97.023697 6048.604492 99.026741 18273.787109 100.022034 16403.820312 100.076057 17578.025391 102.037567 272527.3125 102.05529 91750.09375 104.053307 111472.851562 112.075989 51677.449219 113.963753 67368.992188 114.037468 71347.09375 114.05526 70595.921875 116.053062 112979.109375 116.07077 32673.876953 118.032257 18434.275391 128.052994 64229.679688 130.032425 61247.550781 130.086273 660812.5 131.973892 46289.960938 132.047653 11618.644531 133.031754 18863.59375 134.063293 51738.488281 141.958557 56000.914062 144.047546 82099.007812 146.063248 213423.265625 146.072357 5479.412109 150.058472 11732.491211 156.047607 45824.871094 158.063339 56321.3125 159.96904 101061.1875 160.112122 9489.625977 162.038025 11999.539062 162.058273 188015.59375 164.037155 17334.90625 164.044952 45999.886719 164.051239 53676.910156 164.073792 7006868.0 164.096603 26595.912109 164.102676 50085.644531 164.110992 17508.132812 164.127838 10961.389648 165.090546 9015.258789 169.548874 7513.766113 170.063293 22095.447266 174.058289 392427.90625 176.073959 59780.878906 178.122604 28036.710938 188.074066 66171.632812 190.106735 11513.608398 192.068573 111820.0 206.065216 14184.37793 206.084457 274751.4375 206.103439 15672.733398 224.048706 38830.988281 224.058609 21425.951172 224.094818 5794106.0 224.13063 46286.359375 224.139816 31882.482422 224.236649 9807.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016347394 PEPMASS=224.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-14-3-2-7(8(12)13)9-4-6(11)5-10/h6-7,9-11H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 INCHIAUX=WDKRPMQNUWVRRJ-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347394 SCANS=4367 56.022831 94305.039062 56.04776 42156.550781 56.050179 222532.59375 57.034451 47034.367188 61.00856 56283.8125 61.011341 915469.1875 68.050308 78456.421875 68.068779 27579.080078 70.065903 158455.046875 72.045059 39964.742188 74.056503 70947.429688 74.060738 1483816.125 75.027023 91965.007812 82.065773 92519.078125 84.08123 91155.03125 85.028923 166839.90625 86.060593 69625.0625 86.359413 25740.876953 87.026848 776371.8125 88.039833 2073306.75 89.042542 74011.992188 92.07103 115219.21875 92.550873 83612.523438 94.065514 128993.835938 100.076202 104029.46875 102.055321 329055.25 104.053177 386370.875 105.000793 98592.867188 105.037231 247580.609375 112.076019 680840.5625 114.055229 903727.5 116.053108 33390.152344 118.068878 293696.25 127.456802 30121.013672 128.070251 198949.328125 130.066788 37007.910156 130.070084 148082.234375 130.086273 15081148.0 130.10672 117601.734375 132.06543 109086.0625 133.010895 140334.484375 133.014999 111921.328125 133.031738 20100252.0 133.048416 119189.34375 133.052567 160493.015625 133.935486 29550.535156 140.070587 296287.75 142.068451 349145.3125 148.060562 47080.945312 148.096771 109425.820312 150.058319 93177.054688 158.081161 326064.75 160.078827 449677.9375 162.047729 46415.902344 162.058502 515545.84375 164.073547 173072.796875 176.075912 85412.898438 176.091522 1638180.625 178.030731 46002.492188 178.038254 47111.195312 178.04747 143533.296875 178.057098 341265.09375 178.063553 287282.34375 178.089462 50872364.0 178.115326 303345.46875 178.121857 389865.34375 178.130966 113920.273438 178.14975 50874.238281 188.073898 854409.5625 206.084366 1410731.25 216.332809 32229.730469 224.035507 102780.507812 224.048676 227900.8125 224.059097 176614.703125 224.094803 39568240.0 224.140335 296931.15625 224.165237 47965.683594 224.179916 53182.710938 241.863922 29545.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016347395 PEPMASS=246.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-14-3-2-7(8(12)13)9-4-6(11)5-10/h6-7,9-11H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 INCHIAUX=WDKRPMQNUWVRRJ-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347395 SCANS=4368 54.9268 8985.783203 56.614632 9468.839844 61.51796 66733.351562 69.335403 10566.998047 75.759216 9885.880859 78.329948 10431.583984 91.054314 10286.037109 92.549347 40612.054688 99.148643 10912.431641 114.052887 115084.015625 127.018982 239211.84375 146.059677 26979.378906 148.144196 10471.501953 155.013687 433668.28125 155.022934 10632.90625 188.070221 105765.601562 198.073135 51012.636719 200.071487 46285.246094 200.117462 18823.591797 228.066116 525347.25 228.088898 23543.501953 231.054565 29885.246094 244.217529 20788.175781 245.966187 24027.769531 246.008621 73665.90625 246.023499 206920.125 246.076859 30525724.0 246.118134 161009.9375 246.129486 165416.484375 246.202164 19272.921875 246.220413 15944.894531 247.957687 21216.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016347396 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-7(8(13)14)2-1-3-10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=ZHCSQSQBJIWEQO-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347396 SCANS=4369 58.24189 4552.130859 60.045311 9465.97168 61.96933 3999.272949 70.065872 539487.375 71.201103 4718.083008 71.555313 3982.976807 72.081497 4612.831543 74.060791 16297.944336 84.045067 6946.943359 84.081429 13286.960938 87.158546 4777.345215 88.034477 6373.994141 88.039879 120563.507812 92.065086 5675.134766 92.071121 264712.4375 92.077202 6864.660645 92.548927 11055.886719 92.554359 10290.121094 100.039619 7017.305176 100.076187 8035.153809 102.049873 5736.345703 102.055359 240493.765625 102.062202 10397.802734 115.087051 15551.461914 116.070839 1175131.625 120.081161 34267.0625 126.090622 9546.954102 127.086723 30969.394531 128.070648 111143.742188 130.049896 38775.84375 141.101776 23801.759766 142.048798 6745.241699 142.086182 44703.648438 143.082306 4725.461914 144.065186 16393.921875 144.101837 1270660.125 145.060669 8285.439453 148.060287 873891.9375 153.102051 29094.734375 154.050186 6368.619629 154.086258 25496.009766 161.091888 212928.109375 161.105606 6659.411133 161.136108 24743.625 162.075958 10153.670898 166.086151 14562.888672 171.112701 91680.992188 172.060562 8304.861328 172.096588 95739.125 189.087173 19503.050781 189.12323 1016814.8125 190.072159 57500.566406 190.107208 1563164.625 207.097626 583723.9375 207.133621 971568.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016347397 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-7(8(13)14)2-1-3-10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=ZHCSQSQBJIWEQO-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347397 SCANS=4370 60.045071 2759.019775 66.740913 1542.920898 67.049858 1675.473022 70.062027 2013.509155 70.065903 63374.796875 88.039864 35387.699219 92.065964 2703.555176 92.07122 28299.529297 92.550819 4274.665527 102.055382 61298.949219 107.04921 3698.161133 116.070847 158022.09375 120.080994 40041.019531 127.086609 2487.615479 128.070969 12082.142578 130.049759 11393.78125 142.086792 3535.327393 144.065414 5661.638184 144.101883 123465.929688 144.113525 3786.287842 148.060333 256506.96875 153.102158 3513.347412 154.050186 2812.509766 154.085815 2590.959717 160.133148 3222.022705 161.091888 62457.871094 161.105591 2497.705566 161.136383 21809.619141 165.113495 2494.583008 166.085953 16328.654297 171.112854 9447.300781 172.096375 8426.835938 188.091232 3099.034668 189.086899 5328.692871 189.12326 112097.257812 190.071472 15425.286133 190.107269 172867.421875 207.097427 159860.515625 207.133392 121017.0 207.193253 12304.302734 223.135956 2748.672119 END IONS BEGIN IONS TITLE=CCMSLIB00016347398 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-7(8(13)14)2-1-3-10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=ZHCSQSQBJIWEQO-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347398 SCANS=4371 60.045361 6763.601562 70.060173 4191.783691 70.062332 6331.442871 70.065872 293979.59375 74.06076 14100.464844 77.360298 2064.074463 84.045097 4642.625977 84.081467 2877.172852 88.034462 4383.818359 88.039886 79797.554688 92.065224 5013.701172 92.071114 137530.359375 92.077217 2753.807129 92.551247 4385.226074 100.076241 6936.347168 102.050133 2201.935791 102.055344 159216.40625 102.062317 5087.875977 107.049789 3050.775146 115.086563 5676.695801 116.054169 6496.035645 116.064117 13915.313477 116.070831 786109.4375 120.080887 34208.683594 126.055359 2507.627197 126.09108 4012.056885 127.086739 7730.101074 128.070709 44886.777344 130.049973 27991.933594 141.102173 10553.75 142.050217 3411.912354 142.086136 14090.375 144.065598 14366.992188 144.101837 489090.28125 145.06012 4805.072266 146.044495 4136.53418 148.060272 548787.9375 150.090546 3596.006592 153.101471 11012.289062 154.048813 3116.908936 154.086365 10664.529297 160.060242 2573.970459 160.132996 15845.589844 161.077911 2604.378418 161.091888 129364.367188 161.105927 4078.158447 161.136551 121544.148438 162.076202 16778.279297 162.111008 3038.077637 166.086395 12390.551758 171.075974 2833.504883 171.112656 48221.726562 172.060425 6252.661621 172.096527 37524.15625 189.088257 11067.914062 189.123215 427110.375 189.141342 5875.799805 190.07193 32360.589844 190.107193 575049.4375 207.097672 328643.96875 207.133255 523844.03125 207.191345 14552.081055 208.081451 14800.647461 END IONS BEGIN IONS TITLE=CCMSLIB00016347399 PEPMASS=229.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-7(8(13)14)2-1-3-10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=ZHCSQSQBJIWEQO-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347399 SCANS=4372 52.994171 1805.42981 57.27837 2631.724121 80.31797 1981.259644 89.304153 2177.645996 90.977211 47420.125 92.553421 3246.454834 92.9814 22818.052734 101.819153 2413.315918 108.536346 2067.067871 110.021423 2470.157471 114.052803 50271.988281 114.102768 3326.83252 120.989838 5517.153809 126.052696 16110.685547 138.005325 5389.937012 138.016129 101655.429688 138.043839 2997.824219 138.052444 264849.21875 140.05899 1810.369507 140.068069 166426.296875 158.964203 6622.872559 160.968872 9050.818359 166.084167 5346.069824 170.027267 4631.915527 170.03125 2720.111816 170.042236 171377.359375 170.190674 2840.564941 184.058075 10219.698242 184.108047 10859.825195 185.089432 12722.263672 188.089249 3778.596924 191.749207 2065.448486 193.09523 6867.149902 194.079025 19634.933594 211.070572 9192.526367 211.08963 1674.658813 211.105087 164589.96875 212.055313 32548.646484 212.089005 199424.71875 229.0336 5363.265625 229.04306 6542.807129 229.060181 7246.739746 229.079849 752736.5 229.115341 1069452.0 229.200531 9238.052734 229.23494 3644.488037 229.270966 12070.396484 230.1147 7755.035645 END IONS BEGIN IONS TITLE=CCMSLIB00016347400 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-3-1-2-7(8(13)14)10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=NRTLEXKZRVEFTA-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347400 SCANS=4373 58.24189 4552.130859 60.045311 9465.97168 61.96933 3999.272949 70.065872 539487.375 71.201103 4718.083008 71.555313 3982.976807 72.081497 4612.831543 74.060791 16297.944336 84.045067 6946.943359 84.081429 13286.960938 87.158546 4777.345215 88.034477 6373.994141 88.039879 120563.507812 92.065086 5675.134766 92.071121 264712.4375 92.077202 6864.660645 92.548927 11055.886719 92.554359 10290.121094 100.039619 7017.305176 100.076187 8035.153809 102.049873 5736.345703 102.055359 240493.765625 102.062202 10397.802734 115.087051 15551.461914 116.070839 1175131.625 120.081161 34267.0625 126.090622 9546.954102 127.086723 30969.394531 128.070648 111143.742188 130.049896 38775.84375 141.101776 23801.759766 142.048798 6745.241699 142.086182 44703.648438 143.082306 4725.461914 144.065186 16393.921875 144.101837 1270660.125 145.060669 8285.439453 148.060287 873891.9375 153.102051 29094.734375 154.050186 6368.619629 154.086258 25496.009766 161.091888 212928.109375 161.105606 6659.411133 161.136108 24743.625 162.075958 10153.670898 166.086151 14562.888672 171.112701 91680.992188 172.060562 8304.861328 172.096588 95739.125 189.087173 19503.050781 189.12323 1016814.8125 190.072159 57500.566406 190.107208 1563164.625 207.097626 583723.9375 207.133621 971568.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016347401 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-3-1-2-7(8(13)14)10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=NRTLEXKZRVEFTA-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347401 SCANS=4374 60.045071 2759.019775 66.740913 1542.920898 67.049858 1675.473022 70.062027 2013.509155 70.065903 63374.796875 88.039864 35387.699219 92.065964 2703.555176 92.07122 28299.529297 92.550819 4274.665527 102.055382 61298.949219 107.04921 3698.161133 116.070847 158022.09375 120.080994 40041.019531 127.086609 2487.615479 128.070969 12082.142578 130.049759 11393.78125 142.086792 3535.327393 144.065414 5661.638184 144.101883 123465.929688 144.113525 3786.287842 148.060333 256506.96875 153.102158 3513.347412 154.050186 2812.509766 154.085815 2590.959717 160.133148 3222.022705 161.091888 62457.871094 161.105591 2497.705566 161.136383 21809.619141 165.113495 2494.583008 166.085953 16328.654297 171.112854 9447.300781 172.096375 8426.835938 188.091232 3099.034668 189.086899 5328.692871 189.12326 112097.257812 190.071472 15425.286133 190.107269 172867.421875 207.097427 159860.515625 207.133392 121017.0 207.193253 12304.302734 223.135956 2748.672119 END IONS BEGIN IONS TITLE=CCMSLIB00016347402 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-3-1-2-7(8(13)14)10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=NRTLEXKZRVEFTA-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347402 SCANS=4375 60.045361 6763.601562 70.060173 4191.783691 70.062332 6331.442871 70.065872 293979.59375 74.06076 14100.464844 77.360298 2064.074463 84.045097 4642.625977 84.081467 2877.172852 88.034462 4383.818359 88.039886 79797.554688 92.065224 5013.701172 92.071114 137530.359375 92.077217 2753.807129 92.551247 4385.226074 100.076241 6936.347168 102.050133 2201.935791 102.055344 159216.40625 102.062317 5087.875977 107.049789 3050.775146 115.086563 5676.695801 116.054169 6496.035645 116.064117 13915.313477 116.070831 786109.4375 120.080887 34208.683594 126.055359 2507.627197 126.09108 4012.056885 127.086739 7730.101074 128.070709 44886.777344 130.049973 27991.933594 141.102173 10553.75 142.050217 3411.912354 142.086136 14090.375 144.065598 14366.992188 144.101837 489090.28125 145.06012 4805.072266 146.044495 4136.53418 148.060272 548787.9375 150.090546 3596.006592 153.101471 11012.289062 154.048813 3116.908936 154.086365 10664.529297 160.060242 2573.970459 160.132996 15845.589844 161.077911 2604.378418 161.091888 129364.367188 161.105927 4078.158447 161.136551 121544.148438 162.076202 16778.279297 162.111008 3038.077637 166.086395 12390.551758 171.075974 2833.504883 171.112656 48221.726562 172.060425 6252.661621 172.096527 37524.15625 189.088257 11067.914062 189.123215 427110.375 189.141342 5875.799805 190.07193 32360.589844 190.107193 575049.4375 207.097672 328643.96875 207.133255 523844.03125 207.191345 14552.081055 208.081451 14800.647461 END IONS BEGIN IONS TITLE=CCMSLIB00016347403 PEPMASS=229.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N2O4/c9-3-1-2-7(8(13)14)10-4-6(12)5-11/h6-7,10-12H,1-5,9H2,(H,13,14)/t6-,7?/m1/s1 INCHIAUX=NRTLEXKZRVEFTA-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347403 SCANS=4376 52.994171 1805.42981 57.27837 2631.724121 80.31797 1981.259644 89.304153 2177.645996 90.977211 47420.125 92.553421 3246.454834 92.9814 22818.052734 101.819153 2413.315918 108.536346 2067.067871 110.021423 2470.157471 114.052803 50271.988281 114.102768 3326.83252 120.989838 5517.153809 126.052696 16110.685547 138.005325 5389.937012 138.016129 101655.429688 138.043839 2997.824219 138.052444 264849.21875 140.05899 1810.369507 140.068069 166426.296875 158.964203 6622.872559 160.968872 9050.818359 166.084167 5346.069824 170.027267 4631.915527 170.03125 2720.111816 170.042236 171377.359375 170.190674 2840.564941 184.058075 10219.698242 184.108047 10859.825195 185.089432 12722.263672 188.089249 3778.596924 191.749207 2065.448486 193.09523 6867.149902 194.079025 19634.933594 211.070572 9192.526367 211.08963 1674.658813 211.105087 164589.96875 212.055313 32548.646484 212.089005 199424.71875 229.0336 5363.265625 229.04306 6542.807129 229.060181 7246.739746 229.079849 752736.5 229.115341 1069452.0 229.200531 9238.052734 229.23494 3644.488037 229.270966 12070.396484 230.1147 7755.035645 END IONS BEGIN IONS TITLE=CCMSLIB00016347404 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@@H](O)CO INCHI=InChI=1S/C12H17NO4/c14-8-10(15)7-13-11(12(16)17)6-9-4-2-1-3-5-9/h1-5,10-11,13-15H,6-8H2,(H,16,17)/t10-,11?/m1/s1 INCHIAUX=PPWZKDLYCITAKH-NFJWQWPMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347404 SCANS=4377 56.484409 108098.515625 58.96402 106482.71875 60.029652 233810.265625 62.688629 118192.773438 67.562393 88832.632812 74.05706 175903.796875 74.060768 2213674.5 79.054993 135849.125 85.98336 105738.4375 88.607239 108850.421875 91.054703 798779.625 92.070839 411421.03125 92.55146 439828.0625 98.69635 106677.960938 103.054497 747687.0 104.071114 166539.484375 105.07016 3654512.5 107.049271 599465.1875 117.057854 115679.617188 117.069946 263015.5 118.065628 188991.125 119.073227 420305.25 119.872253 129954.539062 120.080963 3841027.0 129.069809 928859.875 130.065018 1288507.375 131.049286 1738121.125 131.076355 113300.78125 131.085098 553627.9375 132.08075 12763878.0 132.091202 256567.0 134.096329 5796899.0 141.070068 158243.09375 143.072708 283490.84375 146.086899 97184.921875 146.096313 3672153.0 148.060364 192003.53125 149.059891 346504.0 150.090805 371993.84375 158.096405 2121361.75 159.081146 127610.914062 166.085495 220386.015625 174.091003 122441.695312 176.091003 208184.1875 176.106781 6516710.0 178.085968 2660871.25 191.246048 141810.65625 192.101776 1236621.875 194.048981 164985.84375 194.080429 953979.5625 194.088806 778035.0 194.117447 146585280.0 194.146973 802047.625 194.154419 1054647.875 194.175018 154961.0625 204.101364 858688.5625 222.112274 4669168.0 228.073181 130817.640625 237.756744 120906.984375 240.072281 599118.8125 240.122681 86468576.0 240.163254 466631.71875 240.17334 647006.6875 240.188004 210604.25 263.432587 126329.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016347405 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@@H](O)CO INCHI=InChI=1S/C12H17NO4/c14-8-10(15)7-13-11(12(16)17)6-9-4-2-1-3-5-9/h1-5,10-11,13-15H,6-8H2,(H,16,17)/t10-,11?/m1/s1 INCHIAUX=PPWZKDLYCITAKH-NFJWQWPMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347405 SCANS=4378 54.45615 60663.558594 65.524986 130305.546875 92.080673 75888.835938 92.548813 115498.875 92.553833 133486.09375 114.052849 1005681.75 130.321274 77288.460938 130.906693 81491.742188 216.098938 142096.421875 219.47876 74096.546875 244.094116 1039627.375 262.046295 482132.5625 262.104645 72716496.0 262.163086 472386.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016347406 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@@H](O)CO INCHI=InChI=1S/C8H15NO4/c10-5-6(11)4-9-3-1-2-7(9)8(12)13/h6-7,10-11H,1-5H2,(H,12,13)/t6-,7?/m1/s1 INCHIAUX=FUYSUYXBRXTKFE-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347406 SCANS=4379 55.04282 19352.140625 56.05085 16910.679688 57.03455 26137.423828 57.36261 15743.328125 60.718102 22060.308594 70.056084 15419.863281 70.062027 32979.007812 70.065758 434072.78125 75.044777 18760.640625 82.57489 15552.063477 84.081367 264775.25 92.549171 75359.46875 95.717598 18039.740234 96.081299 84552.476562 100.076103 326241.4375 108.081253 21379.390625 114.091492 135926.625 116.07077 162748.53125 126.091331 163548.015625 128.070648 2873379.0 142.086273 1012688.125 144.057846 35664.414062 144.071548 65708.296875 144.078339 193457.28125 144.083313 139626.03125 144.101837 27433210.0 144.120743 139691.03125 144.125549 186907.5 144.132156 58946.824219 144.152466 31958.621094 148.299927 20227.105469 154.086151 654796.625 159.342636 19362.296875 172.096573 2147982.5 190.040527 30483.955078 190.071503 237235.96875 190.079559 186082.671875 190.107208 34342164.0 190.135773 185352.671875 190.143097 225042.515625 190.153763 76959.296875 190.184265 52448.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016347407 PEPMASS=212.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@@H](O)CO INCHI=InChI=1S/C8H15NO4/c10-5-6(11)4-9-3-1-2-7(9)8(12)13/h6-7,10-11H,1-5H2,(H,12,13)/t6-,7?/m1/s1 INCHIAUX=FUYSUYXBRXTKFE-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347407 SCANS=4380 53.021259 262643.09375 53.023472 73095.96875 83.01123 157997.265625 92.550377 269216.0 95.010986 126231.96875 122.692093 88330.359375 134.057434 244249.96875 143.039047 78147.09375 144.101837 279131.46875 162.238235 98201.945312 166.083725 1577902.875 194.078751 7461820.5 212.010605 129842.65625 212.034821 237159.078125 212.047256 721264.875 212.055542 569609.375 212.089157 96232104.0 212.122696 527678.4375 212.13147 701660.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347408 PEPMASS=180.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@@H](O)CO INCHI=InChI=1S/C6H13NO5/c8-2-4(10)1-7-5(3-9)6(11)12/h4-5,7-10H,1-3H2,(H,11,12)/t4-,5?/m1/s1 INCHIAUX=ZSKPDXSDJLCCQE-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347408 SCANS=4381 53.27581 1470.766846 56.050152 1476.450928 56.461239 1448.120972 60.0452 3560.799316 72.04509 7313.794922 74.060593 6192.214844 82.634827 1610.371704 86.060509 3715.435547 88.039879 10778.800781 89.042473 4783.015625 90.055412 6514.177246 91.054703 2119.967041 92.071381 2276.083984 92.548561 1646.002441 92.553741 2710.223633 102.055069 1909.996948 103.889198 1737.984619 106.050049 2072.110596 107.049637 2910.377686 116.001907 1760.591431 116.062714 3298.603271 116.070801 42125.097656 118.050018 32296.845703 119.073051 2934.782959 121.065071 9793.483398 131.049286 6325.81543 132.065216 5026.904297 134.081055 230463.640625 134.09639 231796.03125 135.027786 5488.050293 135.043671 9414.236328 144.065399 18633.767578 149.058868 3777.173096 162.06546 1329.81665 162.075974 57312.273438 162.089798 4073.362549 162.111359 2538.182373 180.086426 227531.046875 180.10202 58852.058594 180.122269 20215.886719 180.138199 5398.667969 197.101273 1722.589111 END IONS BEGIN IONS TITLE=CCMSLIB00016347409 PEPMASS=180.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@@H](O)CO INCHI=InChI=1S/C6H13NO5/c8-2-4(10)1-7-5(3-9)6(11)12/h4-5,7-10H,1-3H2,(H,11,12)/t4-,5?/m1/s1 INCHIAUX=ZSKPDXSDJLCCQE-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347409 SCANS=4382 58.065922 2934.006104 60.045292 4355.551758 60.047932 1440.38269 60.250111 1485.32373 60.45425 1549.919189 60.616428 1578.605591 62.98243 3626.063721 64.102577 1592.913086 69.749893 1534.224609 70.065903 1763.701538 72.045021 11832.498047 74.060623 5780.461426 76.433678 1465.631348 78.506622 1511.559814 86.060516 5201.822754 88.039787 15028.71875 89.042252 6059.573242 90.055267 7480.717773 91.054817 2051.295898 91.232933 1643.492798 92.550827 5157.625488 98.059761 4146.625977 100.039528 1959.401001 102.055412 2162.835205 107.049187 2294.269531 109.56485 1999.130005 116.001846 2480.647949 116.070877 54136.109375 118.050087 36601.910156 118.08622 2837.805908 121.065048 9428.667969 124.234741 1936.771851 126.055237 1910.783447 131.049133 4831.887207 132.065384 6464.124023 134.081039 278244.4375 134.096375 213274.953125 135.027679 2995.409668 135.044144 4812.904297 144.065308 24232.667969 148.166794 1717.640869 149.059372 4269.352539 162.06488 2864.325195 162.075974 76367.226562 162.089996 4555.730469 162.112244 3880.715088 162.986374 7249.081055 172.860733 1690.88208 179.481247 1789.658325 180.012909 14269.31543 180.086411 294606.1875 180.102036 59270.367188 180.121994 18025.369141 180.138092 5869.151855 181.695084 1701.437744 END IONS BEGIN IONS TITLE=CCMSLIB00016347410 PEPMASS=194.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-4(10)6(7(12)13)8-2-5(11)3-9/h4-6,8-11H,2-3H2,1H3,(H,12,13)/t4?,5-,6?/m1/s1 INCHIAUX=LAAMHQJFSHKROC-INWUZDNDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347410 SCANS=4383 51.449928 15941.907227 56.05027 119326.453125 57.034538 50830.273438 58.066078 19015.046875 59.466991 20711.046875 60.711361 14761.988281 68.538673 16563.896484 70.065933 166179.421875 74.060806 348749.53125 74.391098 17693.626953 75.044327 20248.744141 82.065697 98482.882812 84.081429 27790.972656 86.055222 41206.835938 86.060631 1074866.875 88.039818 175274.015625 88.07621 29692.660156 92.552338 21558.050781 100.076118 611700.0625 102.055359 580226.4375 104.070953 133532.421875 112.076073 253581.421875 114.055237 198741.4375 114.091751 21960.757812 116.070648 57956.40625 118.079323 19319.064453 120.06559 45790.640625 128.070831 35388.160156 130.086304 4330097.0 132.05481 22624.361328 132.057343 12352.921875 132.065506 941081.625 132.102127 49536.160156 140.070709 43866.628906 146.080902 71014.070312 148.072571 61276.257812 148.096725 9638156.0 150.075958 154169.65625 158.081039 1232815.25 176.029282 40215.195312 176.091599 4092192.0 194.023483 26740.048828 194.041718 47675.597656 194.065445 78119.4375 194.073822 61470.480469 194.102203 12353574.0 194.139542 75030.960938 194.149109 27922.392578 204.163452 23004.492188 212.451706 20400.462891 END IONS BEGIN IONS TITLE=CCMSLIB00016347411 PEPMASS=194.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-4(10)6(7(12)13)8-2-5(11)3-9/h4-6,8-11H,2-3H2,1H3,(H,12,13)/t4?,5-,6?/m1/s1 INCHIAUX=LAAMHQJFSHKROC-INWUZDNDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347411 SCANS=4384 51.858051 1521.783569 56.050308 6185.183105 57.034458 2776.05542 58.06588 5821.635254 68.029297 1639.593628 68.050072 3174.262207 69.034897 1688.220215 70.065727 12104.74707 72.081253 3671.955078 74.06073 21141.535156 74.163406 2174.559326 74.363853 2033.44397 82.065491 5858.208008 84.044762 1902.014282 85.123756 1791.404663 86.06057 60341.050781 88.039909 12444.170898 88.076248 3150.822266 92.550217 3927.546631 100.076073 32564.744141 102.055206 35134.59375 102.091469 3122.3125 103.054939 2351.106934 104.033112 2518.540771 104.071022 10941.897461 105.070198 6258.723145 106.734169 2035.334351 107.049294 4890.785156 112.075912 16395.3125 114.054977 12844.856445 116.034439 4144.033203 116.070686 4902.27832 120.065582 2172.293701 125.0373 1742.358765 130.016678 6929.03125 130.049454 3263.469727 130.086243 256870.546875 130.094086 3331.625732 131.04921 7609.594238 132.065414 44465.925781 132.08075 2712.083496 132.102325 10080.981445 134.096909 2460.161865 135.043808 9182.011719 146.080963 7427.727051 146.117767 10135.833984 148.027344 3295.454102 148.096619 574468.4375 148.111496 101825.03125 148.121933 9886.833984 149.05928 3405.152832 150.075607 10139.06543 158.08107 70464.734375 166.069305 39647.617188 176.055771 6212.645508 176.074234 31000.853516 176.091446 254203.0 176.104446 8808.087891 176.126099 2815.685303 194.065536 23043.185547 194.102127 754715.125 194.117798 108804.195312 194.138947 52650.257812 194.154205 11442.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016347412 PEPMASS=216.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-4(10)6(7(12)13)8-2-5(11)3-9/h4-6,8-11H,2-3H2,1H3,(H,12,13)/t4?,5-,6?/m1/s1 INCHIAUX=LAAMHQJFSHKROC-INWUZDNDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347412 SCANS=4385 51.31805 1406.380737 72.081337 2521.710693 72.321838 1758.649658 89.681976 1729.018311 92.551224 10140.533203 113.083679 4531.67334 113.391853 1793.339844 114.053627 1860.124023 170.079193 1868.008423 170.09787 4598.947754 170.190002 26916.970703 172.04274 3307.349365 172.0578 101006.398438 172.096481 3992.30127 181.122696 2845.641113 184.205627 3711.79126 188.145782 3889.525635 198.073486 21194.458984 198.111099 3244.056396 216.047882 11943.132812 216.059448 1688.176514 216.084061 262008.1875 216.122269 11460.407227 216.13974 4281.703613 216.158997 5411.444336 216.177109 2709.475586 216.195923 29216.341797 216.230469 11541.647461 END IONS BEGIN IONS TITLE=CCMSLIB00016347413 PEPMASS=216.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-4(10)6(7(12)13)8-2-5(11)3-9/h4-6,8-11H,2-3H2,1H3,(H,12,13)/t4?,5-,6?/m1/s1 INCHIAUX=LAAMHQJFSHKROC-INWUZDNDSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347413 SCANS=4386 50.418251 14923.016602 54.020432 26474.978516 56.97105 17679.453125 59.971901 16047.139648 61.046951 17333.947266 66.202423 20147.726562 69.968849 21307.017578 78.372993 19638.511719 83.010918 42362.0 92.549156 48166.871094 92.554764 42076.210938 105.355301 20463.830078 136.977753 23075.070312 154.047592 55327.285156 154.083633 58728.238281 170.078735 154711.6875 172.057922 6925644.0 172.08905 48206.941406 172.094543 26747.1875 198.073669 1256098.125 216.041534 101442.625 216.084167 15613423.0 216.117554 59772.730469 216.127579 105507.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016347414 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@@H](O)CO INCHI=InChI=1S/C14H18N2O4/c17-8-10(18)7-16-13(14(19)20)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-18H,5,7-8H2,(H,19,20)/t10-,13?/m1/s1 INCHIAUX=HUXPUZQSNCGISY-VUUHIHSGSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347414 SCANS=4387 54.056511 146252.03125 57.03447 144702.8125 60.045158 432523.3125 62.617889 129288.257812 71.928123 135933.921875 73.043449 151369.203125 74.060783 353066.125 79.730621 158033.296875 84.045151 217409.796875 86.024384 191676.25 88.039886 6028702.5 92.071114 3412355.25 92.551567 556327.9375 97.086311 156573.40625 102.055382 7678757.5 115.054657 296569.375 117.057472 424215.28125 118.065239 2370875.5 120.660233 149517.671875 130.049988 1335636.0 130.065247 364877.84375 132.080795 54272620.0 142.065506 502335.5625 143.073334 527425.75 144.044357 292542.21875 144.071762 150735.828125 144.080673 7346884.5 146.059982 38952992.0 148.060318 38448532.0 158.08371 195445.28125 160.075714 657239.8125 170.059692 2544641.25 188.035339 800231.0625 188.043457 596535.625 188.07048 120808624.0 188.105286 730580.125 233.128265 10867313.0 261.122833 307147.84375 279.133636 54640124.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347415 PEPMASS=301.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@@H](O)CO INCHI=InChI=1S/C14H18N2O4/c17-8-10(18)7-16-13(14(19)20)5-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15-18H,5,7-8H2,(H,19,20)/t10-,13?/m1/s1 INCHIAUX=HUXPUZQSNCGISY-VUUHIHSGSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347415 SCANS=4388 52.97068 69183.234375 53.060051 62157.496094 53.223011 83591.75 60.5177 82704.289062 67.19622 73765.984375 75.277634 155645.75 92.552597 140110.4375 110.021248 98997.234375 114.052673 884457.5625 126.052681 3268551.5 170.042236 28500250.0 182.057617 7159345.0 210.052353 8410898.0 223.083466 151815.96875 255.110626 254784.234375 283.104645 1514908.875 301.04425 681105.125 301.058472 530898.8125 301.115509 89130800.0 301.172211 507651.8125 301.186615 629380.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347416 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC[C@@H](O)CO INCHI=InChI=1S/C12H17NO5/c14-7-10(16)6-13-11(12(17)18)5-8-1-3-9(15)4-2-8/h1-4,10-11,13-16H,5-7H2,(H,17,18)/t10-,11?/m1/s1 INCHIAUX=GGPXERRCRIZYLG-NFJWQWPMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347416 SCANS=4389 52.527248 39506.308594 56.050419 16073.6875 56.81805 8947.923828 57.034752 8038.105469 63.54142 7689.698242 64.028717 18297.498047 65.965553 10043.483398 74.060822 370796.4375 74.262238 8749.907227 91.05439 47554.363281 91.335419 9627.357422 92.071136 1010068.25 92.550323 52809.507812 94.816147 9668.758789 95.049568 57037.839844 103.054611 40323.179688 104.071037 19280.386719 107.049278 151059.265625 117.069931 17512.015625 119.040527 17569.847656 119.049332 586771.25 120.056923 12024.148438 120.080544 23047.240234 121.064972 835558.25 123.044197 1345437.75 131.04892 21778.167969 132.065475 18451.542969 133.053482 9655.385742 133.064682 37045.550781 134.059677 13036.78418 135.067932 168429.09375 135.078796 18610.447266 136.065445 18678.007812 136.07576 288235.84375 137.060013 33971.632812 145.064621 105948.453125 146.060104 138976.3125 147.044006 1062115.0 147.069016 22679.041016 147.080368 76554.625 148.075607 1335821.0 150.078964 14023.445312 150.091309 482771.9375 157.065002 37193.574219 159.067947 27561.857422 162.091263 250719.671875 163.554169 10020.141602 165.054565 2351087.25 166.086609 18315.767578 174.0914 185537.921875 175.075806 13813.439453 182.081833 21377.601562 192.101776 667631.4375 194.081268 267831.75 194.099152 12053.442383 208.096588 65930.679688 208.648911 15320.867188 210.070694 94360.460938 210.080002 107403.226562 210.11235 16761980.0 210.145279 60317.042969 210.154434 104889.859375 210.176498 11652.448242 210.190247 19381.677734 220.096268 76361.03125 238.087265 6694.77002 238.107178 457139.0625 256.061768 87820.679688 256.073273 75327.414062 256.117676 11775374.0 256.16275 54811.863281 256.173615 85476.9375 256.189575 23469.802734 256.223938 24651.818359 256.300018 24319.171875 279.701385 10900.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016347417 PEPMASS=278.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC[C@@H](O)CO INCHI=InChI=1S/C12H17NO5/c14-7-10(16)6-13-11(12(17)18)5-8-1-3-9(15)4-2-8/h1-4,10-11,13-16H,5-7H2,(H,17,18)/t10-,11?/m1/s1 INCHIAUX=GGPXERRCRIZYLG-NFJWQWPMSA-N PUBMED=Glyceraldehyde_Amine_batch1_P1_B10.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347417 SCANS=4390 54.966999 24042.847656 69.523407 55646.078125 92.549103 55726.117188 92.55468 68994.265625 114.052856 757951.5 115.826668 29463.46875 124.424316 26901.222656 159.041458 66190.757812 166.873581 31639.113281 171.049866 52135.402344 178.639862 28901.564453 232.094727 93348.414062 260.089478 458310.0625 277.982422 43779.332031 278.018097 83134.148438 278.036743 217549.609375 278.049347 215340.53125 278.099579 32340626.0 278.150055 180345.171875 278.162933 248218.296875 278.180786 80091.789062 279.101807 31345.873047 END IONS BEGIN IONS TITLE=CCMSLIB00016347418 PEPMASS=200.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC[C@@H](O)CO INCHI=InChI=1S/C5H14NO5P/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H2,9,10,11)/t5-/m1/s1 INCHIAUX=RXAONCWVIGPGIY-RXMQYKEDSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347418 SCANS=4391 50.016178 8982.166016 50.01823 3213.224854 51.38662 2244.963379 56.55859 2384.191162 63.288601 2622.31543 75.692558 2618.21167 75.793137 2466.957275 79.764519 2691.352783 80.97477 9455.548828 84.081253 8808.277344 86.060516 8890.551758 90.977173 16617.068359 92.071129 3813.51416 92.55249 6796.567871 95.060867 4166.209473 97.005333 55896.625 98.000648 3824.713867 98.984299 2508.419434 99.518066 2620.525391 101.466881 2914.24585 104.07093 171274.96875 104.076607 2871.183838 106.004768 3213.38501 108.021172 56638.050781 109.005127 78185.710938 109.02607 3011.850098 118.086258 25508.978516 120.020844 24349.880859 122.890823 2829.641846 124.015518 6876.574707 126.031502 199658.40625 126.038818 3724.479004 128.026138 7737.294434 132.051285 3585.043945 134.036667 22756.027344 136.016281 3527.401611 138.00972 3436.375244 138.013458 3263.896729 138.022568 24625.607422 138.031342 667691.625 145.20665 2677.082031 146.036438 33163.652344 147.020309 41162.394531 148.978912 3166.239746 152.047012 325114.71875 154.160263 3844.049561 159.157364 11467.761719 164.046875 567464.6875 165.031052 42513.054688 182.057663 392165.6875 200.018417 8115.881348 200.029617 26517.765625 200.037292 20082.230469 200.0681 3678629.0 200.099121 12150.260742 200.107132 20701.625 200.139206 65479.449219 200.16217 8034.733887 200.181274 6701.152344 200.201141 11891.459961 200.23735 55526.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016347419 PEPMASS=222.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC[C@@H](O)CO INCHI=InChI=1S/C5H14NO5P/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H2,9,10,11)/t5-/m1/s1 INCHIAUX=RXAONCWVIGPGIY-RXMQYKEDSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347419 SCANS=4392 51.54015 1458.163696 52.328011 1641.581543 52.86536 1709.250854 64.479973 1721.172241 64.938957 1629.071777 71.982727 3598.308838 75.137497 1860.533813 75.189301 1858.751953 81.25087 1901.485718 86.01535 5425.932129 90.977013 8623.919922 91.05481 2282.817139 92.551712 3231.42334 95.061333 2380.133301 98.06057 2474.895996 103.965492 1731.683838 105.070236 45484.363281 107.049438 15629.46875 111.968674 2929.136719 114.052658 6003.283691 116.087662 5375.111328 116.986214 2173.426025 121.064774 9554.920898 128.070694 2749.42041 130.002457 2169.749268 130.986588 11407.410156 133.032196 4099.255859 134.095886 1932.059692 134.996323 4003.23584 148.038727 5977.003906 148.060883 1778.202759 150.054916 8768.612305 150.999481 1928.534668 153.007553 2328.993896 155.048935 2214.158203 156.018478 2248.457031 157.973953 6069.918945 158.060486 3008.752441 158.116989 2778.654297 162.054321 15957.674805 164.107162 4195.747559 168.018433 3406.092529 174.028793 3990.904785 176.073669 11435.125 176.127975 4510.07373 176.143555 5307.876953 178.049744 18621.966797 178.123749 2902.287109 186.028305 9528.665039 186.054977 7666.498047 192.066589 2359.606445 194.081741 3291.231934 194.117325 5505.341309 204.019455 2566.932861 204.024048 1814.192871 204.039413 116141.023438 204.065994 15799.719727 205.136215 2593.692627 220.113373 2848.126221 222.050125 649357.25 222.075668 81992.375 222.112381 3198.954834 222.12999 59998.464844 222.149155 7466.938477 222.185257 5163.76709 238.124634 2864.692871 END IONS BEGIN IONS TITLE=CCMSLIB00016347420 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@@H](O)CO)c1ccccc1 INCHI=InChI=1S/C11H15NO4/c13-7-9(14)6-12-10(11(15)16)8-4-2-1-3-5-8/h1-5,9-10,12-14H,6-7H2,(H,15,16)/t9-,10?/m1/s1 INCHIAUX=PACJKCQLWLJRJH-YHMJZVADSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347420 SCANS=4393 56.050308 61574.425781 56.526001 52783.625 58.97995 20906.03125 61.834869 19641.544922 62.866241 21357.183594 68.403328 23229.503906 69.184738 20082.849609 73.807426 23444.320312 74.060692 784939.75 77.039772 49752.003906 79.054787 643988.875 81.761047 21700.632812 90.055458 53335.875 91.054642 443163.625 92.071053 5573427.0 92.549316 54759.761719 92.554802 42123.417969 95.04953 170277.140625 104.049713 43467.882812 104.070892 26741.96875 105.070053 108080.484375 106.065262 245880.609375 107.049377 2563114.25 115.054237 22547.894531 116.587173 22940.960938 117.070473 46754.796875 118.05677 36879.085938 118.06517 706176.75 120.080849 422276.40625 132.070709 35666.535156 132.080673 695257.625 135.0224 88033.851562 135.026978 73239.125 135.0439 14245138.0 135.065094 104532.367188 136.075531 178365.1875 137.059753 31332.011719 144.080444 320017.3125 151.074768 37951.441406 152.071335 41915.882812 153.054581 79690.367188 161.059509 34871.652344 162.077133 34634.945312 162.091003 1239115.0 164.070389 1158996.0 164.084503 35744.511719 178.085861 240868.71875 179.070145 36609.832031 180.040344 32279.580078 180.058792 65492.597656 180.068665 193044.46875 180.075348 165485.59375 180.101593 29779974.0 180.127838 201064.828125 180.134476 227575.875 180.143768 76941.179688 190.086227 131868.5 191.069534 33808.21875 196.09584 28961.441406 208.096466 1349718.125 208.143646 54502.617188 226.106918 23249862.0 226.153336 184431.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016347421 PEPMASS=248.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@@H](O)CO)c1ccccc1 INCHI=InChI=1S/C11H15NO4/c13-7-9(14)6-12-10(11(15)16)8-4-2-1-3-5-8/h1-5,9-10,12-14H,6-7H2,(H,15,16)/t9-,10?/m1/s1 INCHIAUX=PACJKCQLWLJRJH-YHMJZVADSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347421 SCANS=4394 59.89806 12130.428711 62.02124 34597.046875 62.709148 9819.071289 71.347633 15166.374023 73.669937 11238.683594 81.108162 11029.151367 92.55246 49059.621094 96.374252 12586.3125 110.747414 12101.604492 114.036079 50462.292969 114.039879 45595.929688 114.052727 7658507.0 114.073967 21329.306641 124.087639 27950.595703 125.090752 15148.560547 129.031036 325142.0625 151.136566 15101.526367 157.025818 676881.9375 159.380661 12639.915039 175.035965 83372.53125 192.941727 16681.955078 202.083359 32957.660156 204.099258 409676.6875 218.171005 11794.549805 230.057663 18878.191406 230.078598 58741.117188 230.969193 12869.370117 233.646774 15972.449219 247.974289 24531.382812 248.021225 32275.923828 248.035889 95628.59375 248.088928 14066724.0 248.131195 59941.628906 248.141769 69473.054688 248.15834 33299.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016347422 PEPMASS=301.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC[C@@H](O)CO INCHI=InChI=1S/C12H16N2O7/c15-6-8(16)5-13-9(12(18)19)3-7-1-2-11(17)10(4-7)14(20)21/h1-2,4,8-9,13,15-17H,3,5-6H2,(H,18,19)/t8-,9+/m1/s1 INCHIAUX=YAUSUEUQRWXLHQ-BDAKNGLRSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347422 SCANS=4395 50.701569 5591.454102 50.877399 5618.024414 61.795219 6063.941895 63.618851 5791.793945 63.773331 13730.826172 74.057083 10539.387695 74.060707 118654.867188 75.274094 10285.537109 83.765152 6947.078125 92.070953 32952.890625 92.549553 27980.056641 92.555618 13793.772461 102.055099 32363.503906 117.044403 13788.615234 117.057053 17366.496094 119.060493 8780.988281 120.04425 22508.078125 120.0569 58198.242188 131.059097 13371.298828 132.044083 7400.549316 133.051193 9137.290039 135.055359 11821.873047 136.039291 12107.94043 142.554077 7093.973633 144.044739 10659.180664 144.057159 7743.451172 144.112778 41121.078125 145.039505 23774.738281 145.051331 14609.620117 146.023651 8228.895508 146.047119 20738.935547 146.059845 50746.363281 146.070587 11892.776367 147.055038 33121.082031 147.067459 64816.867188 148.038986 29933.664062 152.034073 91169.53125 158.059601 25857.392578 159.054306 16196.261719 160.063217 9755.606445 160.242462 7989.563477 161.083542 8810.398438 162.054626 8447.033203 163.050186 20511.296875 164.034088 69111.867188 166.049576 739161.875 166.738754 8031.212402 168.028824 173321.28125 168.042221 12085.876953 169.787277 7177.676758 171.054703 10560.566406 172.062622 11061.15625 173.08345 10493.426758 175.049866 46011.519531 176.067123 10033.163086 177.064972 11785.726562 180.052292 22108.716797 181.060425 541611.0625 184.649414 8068.727051 189.065491 18581.472656 191.044601 14543.061523 193.060532 820806.1875 195.076172 394146.1875 207.075867 539147.0625 210.039383 131606.5625 211.070969 201009.3125 214.528046 7571.450684 219.076157 110806.507812 220.084152 9636.709961 225.085083 6835.580566 237.086426 647078.625 239.065735 505504.53125 253.081131 130230.679688 255.041306 36324.515625 255.096985 5850446.5 255.140121 31402.197266 255.152405 30228.658203 263.169952 109986.5 265.08197 63749.714844 270.159943 28014.691406 272.176239 53599.183594 274.174866 14079.167969 283.091736 342855.5 301.03064 30062.304688 301.047729 20646.574219 301.102295 4377363.0 301.172913 25182.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016347423 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@@H](O)CO)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-19-12-2-3-14-13(6-12)10(7-16-14)4-5-15-8-11(18)9-17/h2-3,6-7,11,15-18H,4-5,8-9H2,1H3/t11-/m1/s1 INCHIAUX=IDCGEZOARYQIEZ-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347423 SCANS=4396 50.491001 44122.867188 54.44001 41679.644531 66.287781 50471.101562 74.060669 94272.882812 79.827026 56733.25 86.06031 81585.09375 86.833069 54858.230469 92.55114 72786.21875 98.060249 149167.78125 100.039787 56843.367188 100.112282 82766.976562 104.070877 8742203.0 105.070137 10244466.0 122.071533 81257.757812 122.096832 126465.59375 129.404816 57059.414062 130.065887 146157.9375 131.072647 114457.90625 142.06488 75058.671875 143.072571 330664.625 144.065613 291133.0625 144.080933 146269.15625 146.096344 890868.0 148.075256 764914.125 159.067429 1270996.0 162.091019 8092789.0 166.106888 69536.25 174.059937 474010.8125 174.066711 422385.375 174.09108 72242336.0 174.149704 79950.460938 175.123154 68507.046875 203.11763 64457.371094 203.15416 116146.742188 219.14769 287772.0 221.128036 1120811.5 247.143433 259387.421875 265.095886 175351.953125 265.154144 25297366.0 265.199554 103486.375 265.212585 198638.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016347424 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@@H](O)CO)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-19-12-2-3-14-13(6-12)10(7-16-14)4-5-15-8-11(18)9-17/h2-3,6-7,11,15-18H,4-5,8-9H2,1H3/t11-/m1/s1 INCHIAUX=IDCGEZOARYQIEZ-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347424 SCANS=4397 57.005081 45039.792969 61.91872 51811.070312 72.709373 50984.0 73.379784 53208.5 82.377274 51997.148438 86.060501 106567.671875 92.551064 179886.890625 104.0709 9098297.0 122.071114 65595.898438 130.065216 125857.4375 131.072525 127220.789062 143.072632 363436.0 143.357681 83738.242188 144.080505 152059.265625 147.080109 68537.40625 148.07547 781555.5 159.067642 1177759.875 162.091095 8847659.0 174.059433 448896.5 174.066559 342732.09375 174.091156 79306752.0 174.122452 527801.375 174.157333 76564.296875 265.154236 14927624.0 265.175781 273471.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016347425 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@@H](O)CO)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-19-12-2-3-14-13(6-12)10(7-16-14)4-5-15-8-11(18)9-17/h2-3,6-7,11,15-18H,4-5,8-9H2,1H3/t11-/m1/s1 INCHIAUX=IDCGEZOARYQIEZ-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347425 SCANS=4398 52.784821 11468.243164 65.795601 11597.881836 66.287804 13167.332031 69.755882 12986.15332 71.31501 14295.895508 86.060677 17949.734375 92.553673 22539.849609 104.070908 2512949.5 105.070198 443818.96875 107.936111 15902.426758 114.103638 15087.550781 122.071472 52850.324219 122.626228 14100.62207 123.457047 16579.033203 130.064957 36912.851562 131.07283 39779.480469 134.096344 61519.347656 142.064651 30840.058594 143.072723 113649.734375 144.081223 76026.257812 146.096695 17909.001953 147.067551 22573.111328 147.080139 28481.546875 148.075272 266442.5625 159.055298 31296.029297 159.067703 451224.78125 159.080872 23828.224609 160.075333 30743.167969 162.054459 28525.355469 162.091095 2399055.25 166.10553 17746.646484 174.050583 59528.109375 174.05954 148624.296875 174.091156 22087564.0 174.122894 122262.242188 204.082321 47452.359375 221.129776 29726.308594 222.129929 22009.525391 230.078217 29461.445312 248.089203 416396.84375 265.154541 2853088.5 265.203217 18356.265625 265.212341 27900.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016347426 PEPMASS=287.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@@H](O)CO)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-19-12-2-3-14-13(6-12)10(7-16-14)4-5-15-8-11(18)9-17/h2-3,6-7,11,15-18H,4-5,8-9H2,1H3/t11-/m1/s1 INCHIAUX=IDCGEZOARYQIEZ-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347426 SCANS=4399 50.7551 1914.053711 64.658546 2209.980713 67.102989 2395.434082 71.782623 5089.946289 92.551483 6253.818359 96.664703 2684.54834 118.880333 2657.398682 142.15889 8962.84668 156.17424 4449.731934 160.075119 3807.323242 168.112396 3724.515381 169.116074 5852.892578 174.091599 6672.353027 177.121338 2407.370117 184.036987 4175.522949 205.116074 3889.205811 213.099777 3196.626709 215.701569 2653.911377 223.128113 2827.170898 238.79805 2982.407227 244.116592 6610.817871 246.1129 137538.390625 246.150803 3758.034912 272.112915 4705.402832 284.805511 3628.522461 287.069458 18846.5 287.082489 12002.339844 287.135956 2822838.25 287.187225 16208.125977 287.202881 17845.162109 287.222717 7318.427734 287.237305 3646.321777 END IONS BEGIN IONS TITLE=CCMSLIB00016347427 PEPMASS=205.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C8H20N4O2/c9-8(10)12-4-2-1-3-11-5-7(14)6-13/h7,11,13-14H,1-6H2,(H4,9,10,12)/t7-/m1/s1 INCHIAUX=FJJPMSVECMJLJV-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347427 SCANS=4400 51.290791 74750.273438 60.056431 955174.5625 62.155762 56737.296875 62.391472 66086.539062 70.066147 82455.609375 71.547157 54614.160156 72.081444 1772988.875 72.47036 65321.386719 80.275642 54590.777344 84.076828 114888.726562 84.081337 1319634.0 97.076431 1205534.0 98.096733 210187.640625 106.689178 70416.859375 110.09668 1221640.625 114.102753 34744284.0 121.035294 87721.953125 127.086723 115324.351562 128.097458 143774.65625 128.106918 2578109.25 140.355545 81455.773438 145.133377 94108.164062 146.093414 331090.53125 146.0979 204494.046875 146.117355 49602160.0 146.136017 350872.84375 146.141296 337307.0 146.147995 151090.203125 160.358505 61147.597656 163.143005 105679.070312 171.112579 164031.5 188.102188 126230.695312 188.139145 2347622.25 205.125763 346262.5625 205.132843 171740.796875 205.165619 38709260.0 205.196472 267840.3125 205.205505 301419.34375 217.466843 65987.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016347428 PEPMASS=227.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C8H20N4O2/c9-8(10)12-4-2-1-3-11-5-7(14)6-13/h7,11,13-14H,1-6H2,(H4,9,10,12)/t7-/m1/s1 INCHIAUX=FJJPMSVECMJLJV-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347428 SCANS=4401 65.314888 21720.621094 80.553383 20588.806641 90.962227 39271.832031 90.965286 113415.625 90.967918 105506.429688 90.971008 52176.921875 90.977142 18449900.0 92.551201 38070.867188 95.437347 23917.914062 108.987549 32151.402344 158.963913 3150883.75 185.126099 161643.875 201.274628 24752.431641 204.223465 27000.150391 216.791855 26776.367188 226.950821 30092.326172 227.123917 42496.148438 227.147415 1631375.5 227.170395 57944.460938 243.267227 27327.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016347429 PEPMASS=205.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC[C@@H](O)CO INCHI=InChI=1S/C8H20N4O2/c9-3-1-2-4-11-8(10)12-5-7(14)6-13/h7,13-14H,1-6,9H2,(H3,10,11,12)/t7-/m1/s1 INCHIAUX=YWOWIXKXKZQLSX-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347429 SCANS=4402 51.290791 74750.273438 60.056431 955174.5625 62.155762 56737.296875 62.391472 66086.539062 70.066147 82455.609375 71.547157 54614.160156 72.081444 1772988.875 72.47036 65321.386719 80.275642 54590.777344 84.076828 114888.726562 84.081337 1319634.0 97.076431 1205534.0 98.096733 210187.640625 106.689178 70416.859375 110.09668 1221640.625 114.102753 34744284.0 121.035294 87721.953125 127.086723 115324.351562 128.097458 143774.65625 128.106918 2578109.25 140.355545 81455.773438 145.133377 94108.164062 146.093414 331090.53125 146.0979 204494.046875 146.117355 49602160.0 146.136017 350872.84375 146.141296 337307.0 146.147995 151090.203125 160.358505 61147.597656 163.143005 105679.070312 171.112579 164031.5 188.102188 126230.695312 188.139145 2347622.25 205.125763 346262.5625 205.132843 171740.796875 205.165619 38709260.0 205.196472 267840.3125 205.205505 301419.34375 217.466843 65987.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016347430 PEPMASS=227.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC[C@@H](O)CO INCHI=InChI=1S/C8H20N4O2/c9-3-1-2-4-11-8(10)12-5-7(14)6-13/h7,13-14H,1-6,9H2,(H3,10,11,12)/t7-/m1/s1 INCHIAUX=YWOWIXKXKZQLSX-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347430 SCANS=4403 65.314888 21720.621094 80.553383 20588.806641 90.962227 39271.832031 90.965286 113415.625 90.967918 105506.429688 90.971008 52176.921875 90.977142 18449900.0 92.551201 38070.867188 95.437347 23917.914062 108.987549 32151.402344 158.963913 3150883.75 185.126099 161643.875 201.274628 24752.431641 204.223465 27000.150391 216.791855 26776.367188 226.950821 30092.326172 227.123917 42496.148438 227.147415 1631375.5 227.170395 57944.460938 243.267227 27327.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016347431 PEPMASS=251.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H18N4O5/c9-8(10)12-17-2-1-6(7(15)16)11-3-5(14)4-13/h5-6,11,13-14H,1-4H2,(H,15,16)(H4,9,10,12)/t5-,6+/m1/s1 INCHIAUX=FZDASQBRFHJZGI-RITPCOANSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347431 SCANS=4404 51.014599 2253.141602 53.357681 2804.96582 56.8848 2382.915771 58.040951 10533.607422 60.0564 4368.383789 60.927349 2394.177246 62.782612 3901.537598 64.857826 2692.449463 70.065826 7472.887695 72.045036 74946.265625 73.177887 2877.445068 74.060654 11937.512695 74.789543 2573.817627 76.046822 5168.735352 76.05117 97373.460938 82.065437 3970.659668 88.040077 7782.985352 92.070847 5706.391602 92.549431 5860.269043 92.554588 3941.875244 102.055313 7611.095703 110.322563 3123.309082 112.075928 11096.333984 114.054932 25861.826172 116.08197 62568.242188 118.049957 624471.4375 128.070679 11581.362305 130.04985 7163.297852 130.086151 892033.1875 132.075714 3170.298096 132.1017 3014.552979 140.070694 3466.844238 146.081284 8393.898438 146.117737 7809.733887 148.060349 8712.395508 148.096191 20388.304688 149.935135 3247.450195 158.080902 15052.043945 160.043869 12562.496094 160.05014 13802.658203 160.061188 35302.613281 160.071396 1981690.5 160.098907 11605.785156 160.132675 23347.472656 165.991653 2867.152588 174.076126 5127.746582 176.091446 231385.671875 184.002167 3258.737061 191.102249 11764.852539 192.086136 21215.8125 194.102249 11889.457031 205.129471 22524.138672 209.112274 5099.828613 219.367889 3073.427734 219.392593 2879.269287 233.102371 3335.275879 233.123169 19098.460938 234.109863 3188.238037 251.08017 9035.375 251.134445 1182756.375 251.190811 13530.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016347432 PEPMASS=251.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC[C@@H](O)CO)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O5/c9-6(7(15)16)1-2-17-12-8(10)11-3-5(14)4-13/h5-6,13-14H,1-4,9H2,(H,15,16)(H3,10,11,12)/t5-,6+/m1/s1 INCHIAUX=NXBMRPZFIQEJLN-RITPCOANSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347432 SCANS=4405 51.014599 2253.141602 53.357681 2804.96582 56.8848 2382.915771 58.040951 10533.607422 60.0564 4368.383789 60.927349 2394.177246 62.782612 3901.537598 64.857826 2692.449463 70.065826 7472.887695 72.045036 74946.265625 73.177887 2877.445068 74.060654 11937.512695 74.789543 2573.817627 76.046822 5168.735352 76.05117 97373.460938 82.065437 3970.659668 88.040077 7782.985352 92.070847 5706.391602 92.549431 5860.269043 92.554588 3941.875244 102.055313 7611.095703 110.322563 3123.309082 112.075928 11096.333984 114.054932 25861.826172 116.08197 62568.242188 118.049957 624471.4375 128.070679 11581.362305 130.04985 7163.297852 130.086151 892033.1875 132.075714 3170.298096 132.1017 3014.552979 140.070694 3466.844238 146.081284 8393.898438 146.117737 7809.733887 148.060349 8712.395508 148.096191 20388.304688 149.935135 3247.450195 158.080902 15052.043945 160.043869 12562.496094 160.05014 13802.658203 160.061188 35302.613281 160.071396 1981690.5 160.098907 11605.785156 160.132675 23347.472656 165.991653 2867.152588 174.076126 5127.746582 176.091446 231385.671875 184.002167 3258.737061 191.102249 11764.852539 192.086136 21215.8125 194.102249 11889.457031 205.129471 22524.138672 209.112274 5099.828613 219.367889 3073.427734 219.392593 2879.269287 233.102371 3335.275879 233.123169 19098.460938 234.109863 3188.238037 251.08017 9035.375 251.134445 1182756.375 251.190811 13530.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016347433 PEPMASS=228.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H17NO4/c13-7-9(14)6-12-4-3-8-1-2-10(15)11(16)5-8/h1-2,5,9,12-16H,3-4,6-7H2/t9-/m1/s1 INCHIAUX=SKRLDUYAENPCTR-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347433 SCANS=4406 57.02985 89991.101562 59.44228 38298.867188 60.298439 41488.953125 74.060638 303884.0 83.304077 48161.773438 86.097 307108.8125 90.977089 182698.484375 91.054626 876641.875 92.071037 5154775.0 92.075539 83168.570312 92.077103 74803.96875 92.551514 89490.0625 95.060791 477814.65625 104.070877 818882.6875 109.06498 79555.109375 114.052719 79119.851562 115.268402 41522.707031 119.04921 1035307.4375 124.780289 45638.996094 134.117264 232652.71875 137.037552 167151.375 137.059494 29855952.0 137.081329 190513.53125 146.117325 3563831.25 149.059372 83044.179688 166.085983 539594.8125 166.133362 87227.070312 192.149338 112920.164062 194.984955 47555.289062 210.112106 823379.8125 210.159393 95610.507812 223.096268 47681.191406 228.075089 238448.703125 228.08577 148027.46875 228.122375 36745416.0 228.169891 8826905.0 249.430237 54030.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016347434 PEPMASS=178.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@@H](O)CO INCHI=InChI=1S/C7H15NO4/c9-5-6(10)4-8-3-1-2-7(11)12/h6,8-10H,1-5H2,(H,11,12)/t6-/m1/s1 INCHIAUX=LMHCXQRSGDFLGH-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347434 SCANS=4407 53.16465 3059.664307 56.050289 12550.566406 57.034351 4530.700195 62.506168 3126.729248 69.034126 20731.865234 70.065887 30893.212891 72.537163 3477.299805 74.056534 6494.324707 74.06073 134934.96875 74.064034 2126.202881 75.900284 3201.069824 80.050247 4489.242676 84.081451 5669.601074 86.0606 96801.75 86.06562 7762.470703 87.044579 1145697.0 91.054771 4275.8125 92.071068 637235.125 92.550117 8240.348633 92.555168 4123.18457 96.081192 55316.226562 98.060417 1081641.375 100.076057 6587.84082 104.071083 3877.902832 105.070107 40079.367188 112.07592 170945.984375 116.07077 304019.90625 122.533562 3822.149658 124.066299 8630.237305 124.075737 409223.28125 124.085136 9440.818359 130.086044 13740.858398 132.084488 26421.142578 133.031601 17365.326172 137.059753 7756.708008 142.086136 1363569.375 160.075256 11583.569336 160.096573 552999.1875 161.07901 124412.953125 178.039062 8047.024902 178.045624 4368.782227 178.074509 45094.195312 178.080994 23918.769531 178.107178 6810113.5 178.132462 37627.070312 178.139679 40882.121094 178.149948 11790.856445 178.1586 38954.210938 178.183487 5487.702637 181.895004 3820.641357 END IONS BEGIN IONS TITLE=CCMSLIB00016347435 PEPMASS=200.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@@H](O)CO INCHI=InChI=1S/C7H15NO4/c9-5-6(10)4-8-3-1-2-7(11)12/h6,8-10H,1-5H2,(H,11,12)/t6-/m1/s1 INCHIAUX=LMHCXQRSGDFLGH-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347435 SCANS=4408 50.021709 6530.770508 54.901749 5062.842285 57.582779 5475.056641 58.98695 5522.504883 83.060623 7611.748047 87.483788 6366.376953 88.076157 7158.646973 90.977097 422426.34375 90.982483 7581.322754 92.551537 34844.558594 95.061073 31414.169922 109.026253 772800.3125 109.032707 8566.19043 109.034248 10992.230469 114.045059 12330.453125 114.052711 206688.59375 127.036346 13609.302734 150.102325 14863.316406 164.067642 9850.633789 168.11293 205802.59375 182.078506 1055795.125 182.128708 119142.015625 200.050644 33251.3125 200.058136 26694.466797 200.089081 4931219.0 200.119827 30187.529297 200.127411 32013.480469 200.138718 18444.816406 200.161255 9327.573242 200.180878 7460.65625 200.237015 30131.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016347436 PEPMASS=186.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3O2/c12-5-8(13)4-9-2-1-7-3-10-6-11-7/h3,6,8-9,12-13H,1-2,4-5H2,(H,10,11)/t8-/m1/s1 INCHIAUX=VIDGSLUOYGWLND-MRVPVSSYSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347436 SCANS=4409 54.3619 177873.03125 54.69965 171274.203125 60.0131 168929.390625 68.050179 267641.4375 69.116966 190474.359375 75.453369 170240.375 79.910507 182065.84375 82.053513 420485.75 83.060921 49715816.0 86.060303 379077.4375 92.071037 3686065.5 92.550346 528052.4375 95.06076 29725554.0 104.070892 18977952.0 104.076576 334225.0625 110.667953 189443.421875 112.087341 1656155.625 124.086983 4021631.25 133.075317 254163.484375 138.102325 2532356.5 142.085861 407628.53125 148.44577 179266.1875 150.102539 3238119.0 168.112961 5075497.5 184.108276 251856.21875 186.078888 668914.8125 186.088791 1743097.375 186.095749 1476106.125 186.123474 277599616.0 186.151047 1565612.625 186.15802 2229974.75 186.167847 695455.4375 186.187744 299892.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016347437 PEPMASS=263.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N4O4/c11-10(12)13-4-2-1-3-8(9(17)18)14-5-7(16)6-15/h7-8,14-16H,1-6H2,(H,17,18)(H4,11,12,13)/t7-,8+/m1/s1 INCHIAUX=RMUPMEVMLXUZKP-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347437 SCANS=4410 54.589119 14603.388672 60.056431 82095.960938 65.144073 14395.578125 65.625298 15194.211914 65.79174 32178.207031 71.028923 12300.163086 72.097298 13072.880859 73.121933 14718.788086 75.270844 15524.331055 84.081337 1255020.875 84.085487 21455.130859 85.065361 39387.691406 86.096916 219905.765625 88.992638 15880.147461 92.071083 98230.859375 92.549393 31759.884766 92.554893 25771.228516 98.096786 177689.125 99.092148 159317.09375 101.094742 15436.682617 102.055077 70730.75 104.162804 16068.076172 109.07634 44874.835938 111.09201 104824.398438 112.075882 112012.226562 112.112503 28223.755859 114.091499 29850.925781 124.112137 196271.328125 126.102654 370495.21875 127.079491 11105.200195 127.086548 446814.9375 128.108475 34876.023438 128.118164 634556.625 130.085907 78171.960938 141.102051 41037.699219 142.086273 99641.4375 142.122482 173092.53125 144.089569 24664.896484 144.112991 5212898.0 154.097244 128706.117188 155.081406 21146.007812 155.117767 32275.578125 156.102005 24628.933594 158.117432 1035792.25 158.127975 15581.592773 160.13295 894786.375 160.14653 33919.03125 163.031219 16037.77832 167.117523 60887.761719 168.10199 50357.777344 172.107635 267697.0625 181.11528 24114.009766 182.447922 16224.831055 183.1129 69873.445312 184.143723 31420.359375 185.127731 128622.164062 186.112167 140338.6875 200.139465 139117.0625 201.123032 73034.28125 201.169937 23730.070312 202.1548 281530.8125 203.13884 960234.25 204.122726 815161.125 211.107819 42328.367188 219.181091 186681.4375 221.149048 128926.21875 222.039993 74034.0 228.13533 31488.005859 229.11821 78122.257812 245.160782 150859.484375 246.144562 642871.3125 263.097107 28022.115234 263.112274 106443.039062 263.12442 80097.625 263.170959 15388191.0 263.216187 89790.1875 263.229279 96429.453125 263.246155 44188.5 263.279755 19808.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016347438 PEPMASS=285.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N4O4/c11-10(12)13-4-2-1-3-8(9(17)18)14-5-7(16)6-15/h7-8,14-16H,1-6H2,(H,17,18)(H4,11,12,13)/t7-,8+/m1/s1 INCHIAUX=RMUPMEVMLXUZKP-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347438 SCANS=4411 56.691151 3607.011475 67.072533 3738.408936 67.865112 3452.143066 71.263313 3587.300781 71.286957 7298.500488 80.867332 4327.644531 90.907341 3366.914062 92.55378 4593.46875 93.443336 3908.326416 106.062737 5488.925293 114.052368 21387.640625 114.070457 4965.092285 132.145081 4446.474609 149.05722 6051.723145 149.06839 92990.765625 150.100082 5809.202148 152.067444 11918.129883 166.094803 223761.296875 176.079056 281342.15625 176.094574 10524.59668 177.062607 10378.045898 179.12616 10807.186523 194.089951 33661.820312 207.121948 8410.713867 208.093811 17247.214844 211.113449 5902.056152 222.1203 4658.894531 225.120453 396356.40625 226.104568 65572.601562 226.13295 23015.148438 237.132004 8258.795898 239.147064 47107.523438 241.162506 8736.380859 243.131119 166633.5 244.022034 280563.5625 244.042236 5701.225586 244.056641 13753.011719 249.131409 10944.249023 250.114792 23266.207031 251.098831 6463.529785 267.142212 1195372.125 268.12616 434444.21875 285.086639 22123.564453 285.152618 3494978.25 285.203308 21341.113281 285.218903 22644.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016347439 PEPMASS=263.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@@H](O)CO INCHI=InChI=1S/C10H22N4O4/c11-8(9(17)18)3-1-2-4-13-10(12)14-5-7(16)6-15/h7-8,15-16H,1-6,11H2,(H,17,18)(H3,12,13,14)/t7-,8+/m1/s1 INCHIAUX=ZXNVWELDNGEIQP-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347439 SCANS=4412 54.589119 14603.388672 60.056431 82095.960938 65.144073 14395.578125 65.625298 15194.211914 65.79174 32178.207031 71.028923 12300.163086 72.097298 13072.880859 73.121933 14718.788086 75.270844 15524.331055 84.081337 1255020.875 84.085487 21455.130859 85.065361 39387.691406 86.096916 219905.765625 88.992638 15880.147461 92.071083 98230.859375 92.549393 31759.884766 92.554893 25771.228516 98.096786 177689.125 99.092148 159317.09375 101.094742 15436.682617 102.055077 70730.75 104.162804 16068.076172 109.07634 44874.835938 111.09201 104824.398438 112.075882 112012.226562 112.112503 28223.755859 114.091499 29850.925781 124.112137 196271.328125 126.102654 370495.21875 127.079491 11105.200195 127.086548 446814.9375 128.108475 34876.023438 128.118164 634556.625 130.085907 78171.960938 141.102051 41037.699219 142.086273 99641.4375 142.122482 173092.53125 144.089569 24664.896484 144.112991 5212898.0 154.097244 128706.117188 155.081406 21146.007812 155.117767 32275.578125 156.102005 24628.933594 158.117432 1035792.25 158.127975 15581.592773 160.13295 894786.375 160.14653 33919.03125 163.031219 16037.77832 167.117523 60887.761719 168.10199 50357.777344 172.107635 267697.0625 181.11528 24114.009766 182.447922 16224.831055 183.1129 69873.445312 184.143723 31420.359375 185.127731 128622.164062 186.112167 140338.6875 200.139465 139117.0625 201.123032 73034.28125 201.169937 23730.070312 202.1548 281530.8125 203.13884 960234.25 204.122726 815161.125 211.107819 42328.367188 219.181091 186681.4375 221.149048 128926.21875 222.039993 74034.0 228.13533 31488.005859 229.11821 78122.257812 245.160782 150859.484375 246.144562 642871.3125 263.097107 28022.115234 263.112274 106443.039062 263.12442 80097.625 263.170959 15388191.0 263.216187 89790.1875 263.229279 96429.453125 263.246155 44188.5 263.279755 19808.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016347440 PEPMASS=285.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@@H](O)CO INCHI=InChI=1S/C10H22N4O4/c11-8(9(17)18)3-1-2-4-13-10(12)14-5-7(16)6-15/h7-8,15-16H,1-6,11H2,(H,17,18)(H3,12,13,14)/t7-,8+/m1/s1 INCHIAUX=ZXNVWELDNGEIQP-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347440 SCANS=4413 56.691151 3607.011475 67.072533 3738.408936 67.865112 3452.143066 71.263313 3587.300781 71.286957 7298.500488 80.867332 4327.644531 90.907341 3366.914062 92.55378 4593.46875 93.443336 3908.326416 106.062737 5488.925293 114.052368 21387.640625 114.070457 4965.092285 132.145081 4446.474609 149.05722 6051.723145 149.06839 92990.765625 150.100082 5809.202148 152.067444 11918.129883 166.094803 223761.296875 176.079056 281342.15625 176.094574 10524.59668 177.062607 10378.045898 179.12616 10807.186523 194.089951 33661.820312 207.121948 8410.713867 208.093811 17247.214844 211.113449 5902.056152 222.1203 4658.894531 225.120453 396356.40625 226.104568 65572.601562 226.13295 23015.148438 237.132004 8258.795898 239.147064 47107.523438 241.162506 8736.380859 243.131119 166633.5 244.022034 280563.5625 244.042236 5701.225586 244.056641 13753.011719 249.131409 10944.249023 250.114792 23266.207031 251.098831 6463.529785 267.142212 1195372.125 268.12616 434444.21875 285.086639 22123.564453 285.152618 3494978.25 285.203308 21341.113281 285.218903 22644.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016347441 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C[C@@H](O)CO INCHI=InChI=1S/C8H15NO5/c10-4-6(12)3-9-2-5(11)1-7(9)8(13)14/h5-7,10-12H,1-4H2,(H,13,14)/t5?,6-,7?/m1/s1 INCHIAUX=PIMWCOFZPGJZEF-YURFNIAASA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347441 SCANS=4414 51.524818 7109.364258 68.050247 10423.84375 70.714203 3247.203125 80.050034 8116.373535 85.036423 2851.263672 86.060509 38048.566406 86.688683 3315.41748 88.039589 5305.565918 91.054367 3156.777588 92.549057 5471.046387 92.554962 7373.208008 95.060516 4266.47168 100.076057 19612.306641 105.070396 4228.254395 112.07621 8488.236328 114.055252 10352.007812 115.89566 3315.45874 116.070808 31775.90625 124.075577 8498.408203 128.070435 17030.964844 130.086823 3630.702148 132.065308 13763.654297 132.101166 3781.460693 140.070679 4350.891602 142.086075 71034.398438 144.065353 316812.65625 144.077225 5699.832031 150.127899 5184.240234 158.080963 140492.953125 158.094238 7288.450195 160.068573 13506.227539 160.096558 1787832.25 160.132553 140392.84375 164.015015 11508.189453 165.018494 13294.677734 170.080627 49808.773438 188.091415 239647.953125 206.02449 3772.210693 206.050369 6817.183594 206.061646 20310.521484 206.06987 17397.691406 206.102005 2833182.25 206.136307 72184.835938 206.189148 37166.203125 225.579788 3725.69751 END IONS BEGIN IONS TITLE=CCMSLIB00016347442 PEPMASS=272.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC[C@@H](O)CO INCHI=InChI=1S/C12H17NO6/c14-6-8(15)5-13-9(12(18)19)3-7-1-2-10(16)11(17)4-7/h1-2,4,8-9,13-17H,3,5-6H2,(H,18,19)/t8-,9?/m1/s1 INCHIAUX=PZXCEFDILUWWBF-VEDVMXKPSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347442 SCANS=4415 56.526192 2089.173096 61.87851 2573.408203 65.319237 2276.904541 67.054817 2715.879639 74.057098 2733.125 74.060722 30997.626953 78.436317 2032.849854 81.07045 5096.114746 87.04451 2577.38208 88.039803 3401.771729 92.065979 3327.173584 92.071167 43607.460938 92.550087 5036.41748 95.086014 5373.249023 99.832382 2512.993408 100.075859 3430.304688 102.055351 4305.408691 111.044327 7779.664062 112.543243 2025.054565 115.798218 2531.72998 118.065208 3076.690918 121.064713 6695.512695 123.044571 8042.291992 135.044006 50280.890625 137.05957 32292.328125 139.038803 91596.015625 146.059631 5625.904297 147.043396 2841.522949 148.060501 12946.708984 149.059509 3975.462402 151.062607 9179.273438 152.070419 17444.837891 161.059387 7390.573242 162.054504 8072.072266 163.038742 29034.394531 163.07518 2861.528564 164.070404 85213.578125 164.080887 1652.653931 164.084625 3292.794922 166.086227 33453.78125 172.075348 2842.13623 173.059372 3276.929199 178.086014 12498.758789 181.033127 2645.297119 181.049255 67132.414062 181.062225 2017.735107 186.220367 3810.101807 190.086426 10866.72168 203.777222 2446.21167 208.09642 33156.042969 208.596313 2524.603516 210.076355 14740.510742 224.091782 6308.378906 226.106949 941818.4375 226.252274 3380.927734 236.067764 4866.47998 236.09079 5007.706543 237.183945 5656.069824 254.101288 26798.496094 272.112274 780184.25 272.161133 4677.899414 272.172424 7980.067383 272.228241 2813.059082 272.257812 59605.84375 272.293396 11463.283203 END IONS BEGIN IONS TITLE=CCMSLIB00016347443 PEPMASS=206.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-6(2)3-8(9(13)14)10-4-7(12)5-11/h6-8,10-12H,3-5H2,1-2H3,(H,13,14)/t7-,8?/m1/s1 INCHIAUX=SQKUOADSYNXAGC-GVHYBUMESA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347443 SCANS=4416 51.533989 24641.570312 51.82333 18719.048828 56.050591 44506.179688 69.070457 22101.484375 71.086159 52905.757812 74.060654 129238.148438 85.101517 22710.488281 86.06057 67066.570312 86.096916 248007.734375 88.03981 604923.375 92.551163 89483.578125 98.096931 156782.703125 100.112442 106010.929688 102.055443 37851.792969 104.070953 102732.523438 112.112396 206698.125 112.620041 21805.064453 116.107239 47216.414062 118.086243 47636.792969 124.112083 59255.664062 127.96936 24987.740234 132.101868 50384.558594 142.110992 29987.724609 142.122513 777580.0 144.101852 181029.609375 158.117264 106625.992188 160.081772 31933.826172 160.105133 192573.765625 160.111404 114273.828125 160.132965 27582796.0 160.160507 191800.421875 160.175873 34109.332031 160.19136 27509.173828 170.117249 83792.40625 188.127853 596053.3125 206.098587 92355.023438 206.138397 12974697.0 206.19046 61223.488281 215.641342 25112.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016347444 PEPMASS=214.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@@H](O)CO INCHI=InChI=1S/C6H15NO5S/c1-7(4-6(9)5-8)2-3-13(10,11)12/h6,8-9H,2-5H2,1H3,(H,10,11,12)/t6-/m1/s1 INCHIAUX=SMQQIXFFAIRXEG-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347444 SCANS=4417 53.517811 132648.5 58.065929 127479.851562 65.01693 50391.042969 68.499992 49048.90625 70.065903 140155.078125 70.71273 54095.738281 75.690666 54928.789062 82.065727 175140.5 83.978172 55800.1875 84.081291 89861.484375 85.089104 63182.941406 87.06839 91460.234375 89.657722 54368.6875 96.081352 61193.46875 97.088913 147797.296875 100.075951 102397.578125 103.164383 63312.984375 114.09182 104568.96875 118.086288 560689.75 122.027107 1032263.8125 132.101761 189776.984375 140.037445 1271975.375 152.011841 271651.9375 152.016922 182208.5 152.037384 35507328.0 152.057693 197083.5 152.062881 237386.0 166.052994 9373123.0 166.9021 58064.480469 178.052979 4692144.0 196.063553 10901441.0 213.391693 61614.0 214.019547 128749.539062 214.031494 470338.0 214.039764 363974.78125 214.07399 60380388.0 214.107468 291915.625 214.116913 431446.46875 214.15361 82923.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347445 PEPMASS=236.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@@H](O)CO INCHI=InChI=1S/C6H15NO5S/c1-7(4-6(9)5-8)2-3-13(10,11)12/h6,8-9H,2-5H2,1H3,(H,10,11,12)/t6-/m1/s1 INCHIAUX=SMQQIXFFAIRXEG-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347445 SCANS=4418 51.513809 99943.039062 52.428822 106762.859375 59.013 191130.8125 62.419121 108267.53125 70.065613 175034.8125 78.255783 114756.101562 91.881592 120613.929688 92.548897 206021.4375 92.554062 275269.53125 96.080841 427090.8125 97.026077 207694.96875 106.08651 870949.625 118.08638 223015.296875 128.068146 5385223.5 130.026062 123055.15625 130.977264 1368871.125 132.101746 4319909.0 154.083405 198126.984375 162.019028 1248535.125 174.007233 113061.398438 174.019196 4878624.5 188.035141 1101865.625 200.016296 202162.265625 200.03476 3510496.0 218.045181 2174775.25 236.006134 660945.25 236.055832 111576488.0 236.094116 542256.5625 236.105621 690270.9375 254.066055 989219.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016347446 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO6/c1-5(16-6(2)12)8(9(14)15)10-3-7(13)4-11/h5,7-8,10-11,13H,3-4H2,1-2H3,(H,14,15)/t5-,7-,8+/m1/s1 INCHIAUX=KVVLUFSSMBZHAF-NJUXHZRNSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347446 SCANS=4419 51.861622 11508.882812 56.050308 148176.484375 57.031651 18621.410156 57.034321 237195.046875 58.06596 17850.005859 60.045189 19116.160156 61.02914 41726.839844 68.050247 75642.726562 70.065804 303555.6875 72.081482 15692.446289 74.060753 391091.3125 75.044662 60740.515625 82.065681 99108.390625 84.044838 38694.359375 84.081398 34357.808594 86.060593 969568.125 86.064934 16604.179688 86.921562 12943.500977 88.039803 280568.375 88.076134 30456.742188 90.976707 15514.541992 94.065399 38175.210938 96.081078 43370.03125 98.060051 21640.849609 100.076073 219363.859375 100.624474 15124.166016 102.048409 22049.748047 102.055267 840279.5 102.062286 16939.890625 104.070877 273271.84375 104.992943 18345.578125 112.07592 341010.5 114.055153 405691.125 114.091507 36920.289062 116.070534 126536.625 117.054764 2145311.75 118.831062 15267.708008 120.065536 61009.746094 124.661163 13431.234375 128.070694 58751.726562 130.086212 3763347.0 132.06543 2119465.0 132.101654 68456.210938 140.070419 103144.5 144.065262 40080.789062 144.080627 22210.802734 145.049423 184428.828125 145.084488 75350.210938 146.080841 97396.835938 148.096619 1080218.0 158.080963 2324906.0 166.180176 13883.976562 172.096497 149651.890625 174.076447 16934.863281 176.059967 68241.992188 176.091507 9895213.0 176.115952 31777.662109 176.123444 78171.273438 185.04332 15059.349609 190.107101 1662931.5 194.102127 1163471.375 200.091293 61839.171875 218.080124 25639.425781 218.102005 1051214.25 218.123978 25490.152344 232.738022 17685.388672 236.032715 49709.785156 236.112442 6189152.5 236.150864 44018.394531 236.161575 49451.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016347447 PEPMASS=258.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO6/c1-5(16-6(2)12)8(9(14)15)10-3-7(13)4-11/h5,7-8,10-11,13H,3-4H2,1-2H3,(H,14,15)/t5-,7-,8+/m1/s1 INCHIAUX=KVVLUFSSMBZHAF-NJUXHZRNSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347447 SCANS=4420 57.789341 3070.186035 58.248291 3075.657227 58.503262 3277.904785 64.522842 4060.2854 71.98278 85576.171875 72.081306 6815.510254 82.893372 3247.797852 83.010529 4080.489746 86.015373 199238.890625 88.076057 14945.96875 90.977158 32021.978516 92.548462 7327.60498 92.554466 7299.282227 110.61451 3724.093994 114.091454 46047.644531 116.070793 6851.677246 125.021011 8747.308594 132.1017 4249.331055 136.036469 7727.166504 136.07312 15664.416016 137.059189 19810.632812 142.047516 8102.14209 152.067947 38029.910156 154.047638 19792.96875 154.08345 7913.388184 156.062927 27496.310547 156.101593 18893.585938 157.797012 3627.600098 165.07814 25728.277344 166.0858 7407.052246 170.078369 7347.609375 176.068451 3432.254395 176.091629 7447.157715 178.08371 40430.691406 180.101471 12688.040039 196.057831 812274.0 196.094208 90255.414062 196.107376 3053.543457 198.073318 85304.671875 198.091644 4052.298828 212.089218 22432.347656 214.068192 536686.5 222.073395 12572.621094 222.122482 6837.034668 240.083969 530719.8125 240.121796 261219.34375 258.037323 14607.542969 258.094391 2216958.5 258.126373 17567.21875 258.138428 26447.802734 258.148895 6716.171387 258.243561 8092.275879 258.279602 6265.597168 264.002411 3727.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016347448 PEPMASS=294.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C11H19NO8/c13-6-7(14)5-12-8(11(18)19)3-4-20-10(17)2-1-9(15)16/h7-8,12-14H,1-6H2,(H,15,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=QAMFSCKXNCYAAW-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347448 SCANS=4421 51.400002 2195.050293 52.326618 2342.844482 56.050549 7062.795898 56.726028 2331.516846 57.034512 3825.8479 58.06596 4522.310059 68.050217 7461.769043 69.527657 2821.452148 69.763489 2909.830322 70.065811 21351.451172 71.297096 2533.411865 72.045013 2852.144043 73.528297 4321.154297 74.060707 22605.607422 74.495422 2521.859619 78.399162 3004.061279 80.180359 2955.618652 82.06559 11354.203125 84.04496 3777.755127 84.081291 12578.850586 86.060539 17225.679688 88.039886 29875.177734 90.97715 38819.144531 92.070763 4423.828125 92.54789 7107.47998 92.554237 11577.347656 94.065521 10063.477539 100.076073 39848.535156 101.023743 50773.453125 102.055267 55108.28125 103.039337 7379.893555 104.070923 5342.991699 112.075851 48988.949219 114.05513 294388.90625 118.086403 24798.554688 120.065163 4124.409668 125.10717 3336.922363 128.070618 117865.398438 128.080322 4244.273926 130.049683 3447.062744 130.066422 6937.915039 130.086197 1263129.375 132.065445 35047.558594 140.070496 48305.507812 146.081329 14180.725586 148.06015 17980.972656 148.071442 3081.686768 148.096619 383879.6875 158.081009 147362.3125 158.094498 5545.72168 158.963745 30900.753906 163.784805 3157.574951 173.128571 28928.990234 175.060074 3823.319092 176.091507 933918.8125 194.083344 7773.919434 194.088135 5929.95166 194.102066 365148.65625 203.054489 12414.525391 226.044418 13469.347656 226.064774 3251.705811 226.950516 5636.453613 230.101715 11668.0625 231.181366 6034.994629 232.081314 25494.109375 246.096542 6320.245117 248.112259 59373.515625 258.096313 16614.873047 262.164978 19095.783203 276.106903 74410.390625 294.010559 4867.363281 294.050171 13346.998047 294.117706 1807276.25 294.187805 16277.629883 294.215485 44154.894531 294.314423 55213.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016347449 PEPMASS=316.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C11H19NO8/c13-6-7(14)5-12-8(11(18)19)3-4-20-10(17)2-1-9(15)16/h7-8,12-14H,1-6H2,(H,15,16)(H,18,19)/t7-,8+/m1/s1 INCHIAUX=QAMFSCKXNCYAAW-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347449 SCANS=4422 52.569359 3036.61084 55.925949 3142.153076 62.49902 3180.176514 62.98251 120954.789062 67.077248 3281.733398 78.235786 3331.768799 78.953117 3437.986572 79.023613 5699.95459 92.55265 12912.452148 114.052856 31235.382812 126.052551 32265.107422 130.08606 9419.795898 132.003723 4417.645508 141.015656 26488.519531 144.080704 5569.087891 149.000153 10796.582031 152.068192 16979.873047 154.083328 13389.942383 161.995148 6745.685059 162.065918 7642.179199 170.065323 2575.650391 170.0784 87816.023438 172.094147 16615.984375 176.091873 33948.265625 180.006256 642145.625 180.062759 6038.654297 197.041855 291797.3125 198.07341 299992.6875 201.98822 174662.078125 202.005371 3245.608643 216.084076 210674.375 216.100403 3999.564453 225.036011 18465.332031 236.033005 36937.875 242.149704 5308.431152 247.99321 4985.606445 254.042542 61264.523438 254.099594 6065.494629 269.975311 53394.753906 270.094299 5996.776855 272.110107 12309.920898 298.088898 54198.710938 309.863556 3733.280273 316.00061 8973.745117 316.022583 18601.0625 316.039825 17356.222656 316.099701 3141278.5 316.161224 15140.158203 316.18158 35286.453125 316.189117 30799.048828 316.243683 6143.706055 330.884888 3337.115723 END IONS BEGIN IONS TITLE=CCMSLIB00016347450 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C11H17NO2/c13-9-11(14)8-12-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2/t11-/m1/s1 INCHIAUX=PPIJUEGSCFWSQD-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347450 SCANS=4423 57.38628 456140.8125 63.762779 552278.5 66.792648 427305.59375 74.060753 2313990.0 77.03952 993783.875 79.055061 2429976.25 103.054619 2314333.5 104.071007 6550597.5 105.055702 2225055.25 105.070137 322836832.0 105.085007 2444690.25 117.070229 959281.25 129.96788 594140.125 131.085495 1711585.75 134.096283 60152000.0 143.085327 1852596.625 146.0961 765697.5 148.11203 1285979.5 160.111725 8690068.0 168.142044 631007.3125 178.12233 64874952.0 196.074646 976926.3125 196.084854 1212988.375 196.095718 4642356.0 196.10321 4454067.0 196.13295 618544192.0 196.163025 2730306.0 196.170517 4459415.0 196.181076 1619135.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347451 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C11H17NO2/c13-9-11(14)8-12-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2/t11-/m1/s1 INCHIAUX=PPIJUEGSCFWSQD-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347451 SCANS=4424 52.400558 526557.625 55.78521 639551.875 60.071739 548346.9375 74.060707 2815624.75 74.693352 687914.0 77.039238 1492081.125 79.054947 2296796.0 86.060257 696190.4375 90.52034 702245.0 92.070992 697825.5 92.553337 1920059.25 95.049767 905805.9375 103.054787 2466285.25 104.071007 7669821.0 105.051582 1027433.3125 105.055557 3762083.75 105.070168 485843968.0 105.08503 3515614.75 114.12722 763280.6875 117.069733 1436727.0 121.065224 682373.5625 122.095818 785824.625 131.085495 2984218.5 132.080185 819030.8125 134.085892 1938985.75 134.096283 92564656.0 143.085571 2916355.5 148.111664 1761136.875 153.173141 713967.625 159.813019 595288.75 160.111893 12353014.0 178.122375 90553864.0 181.717209 706941.8125 196.085297 2374562.5 196.095779 6427287.0 196.103302 6559765.5 196.13298 853985216.0 196.162918 3979068.25 196.170898 5010691.5 196.18158 3850884.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347452 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C11H17NO2/c13-9-11(14)8-12-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2/t11-/m1/s1 INCHIAUX=PPIJUEGSCFWSQD-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347452 SCANS=4425 50.125149 169498.453125 65.471123 192431.09375 69.887337 215656.171875 74.060623 530635.0625 77.039352 336469.09375 78.394333 227700.21875 79.054893 427202.5 92.55307 265125.46875 103.054527 529276.0625 103.6903 186965.609375 104.071037 1829759.0 105.055656 574330.25 105.07019 103659504.0 105.081413 600388.875 105.084938 748021.0625 115.001343 173112.53125 122.096367 191205.21875 131.085617 459481.375 134.085556 338014.875 134.096329 20581560.0 143.085098 329050.375 148.112106 746337.0625 160.111877 2905665.5 178.122391 21575112.0 196.095871 1480342.375 196.102921 1233382.75 196.133026 219436944.0 196.162659 1174408.125 196.170593 1683357.125 196.180817 751408.125 196.211639 351409.34375 203.604385 199810.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016347453 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C11H17NO2/c13-9-11(14)8-12-7-6-10-4-2-1-3-5-10/h1-5,11-14H,6-9H2/t11-/m1/s1 INCHIAUX=PPIJUEGSCFWSQD-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347453 SCANS=4426 50.15139 155324.265625 62.88945 184062.359375 65.818527 238096.1875 74.060677 791859.375 77.039337 516874.3125 79.055008 797886.4375 83.060898 193664.65625 92.553673 247356.5625 95.049629 364518.96875 98.890083 200643.921875 103.05484 771085.625 104.070877 2585298.75 105.055428 984777.1875 105.070137 144481216.0 105.081573 545417.0625 105.084923 927038.5 113.661003 210806.671875 114.127777 220209.15625 117.069633 535988.8125 121.06517 243089.015625 131.084915 427511.9375 134.096237 27603674.0 141.396362 209311.296875 143.085358 550843.75 146.096771 289035.96875 148.112259 385567.375 160.111786 3683786.5 178.12233 28410918.0 196.063583 354492.875 196.084869 631277.5625 196.095596 1967398.5 196.10321 1798248.5 196.132935 264107840.0 196.162994 1174329.0 196.1707 1854619.625 196.181259 1192670.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347454 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C13H18N2O3/c16-8-11(18)7-14-4-3-9-6-15-13-2-1-10(17)5-12(9)13/h1-2,5-6,11,14-18H,3-4,7-8H2/t11-/m1/s1 INCHIAUX=OWQUKNFXMNREFE-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347454 SCANS=4427 52.704498 7471.694336 57.261082 8366.862305 66.390823 7999.62207 67.704277 8238.518555 69.785423 9645.380859 71.98262 18423.068359 77.3592 8755.758789 85.019142 31299.464844 86.015472 17624.578125 86.060623 19686.636719 92.071037 42236.878906 92.50457 8993.880859 92.551697 32935.390625 103.936943 9753.758789 104.070877 1865420.25 115.054413 33593.542969 117.057137 13823.369141 118.085983 11199.574219 122.811691 11363.689453 131.640778 9099.464844 132.080917 68772.695312 133.064362 10918.616211 134.05986 116214.914062 148.07547 609457.75 160.02388 17365.158203 160.047592 85106.84375 160.053848 61805.238281 160.075439 13255810.0 160.103012 90212.53125 160.134781 13947.145508 163.059326 11710.712891 251.138504 3161309.5 251.190765 15918.063477 END IONS BEGIN IONS TITLE=CCMSLIB00016347455 PEPMASS=273.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C13H18N2O3/c16-8-11(18)7-14-4-3-9-6-15-13-2-1-10(17)5-12(9)13/h1-2,5-6,11,14-18H,3-4,7-8H2/t11-/m1/s1 INCHIAUX=OWQUKNFXMNREFE-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347455 SCANS=4428 56.277802 2289.790527 56.570042 2431.317383 59.47575 1994.083008 62.41914 2035.965454 68.279007 3034.809326 71.98275 53324.519531 84.083328 2301.116943 85.018997 89757.625 86.015358 84133.914062 92.552521 13600.9375 95.047684 2664.265625 101.907433 2321.651367 102.278893 2445.267578 128.223938 2552.783936 143.734848 3146.087891 148.034225 63812.386719 148.044037 2618.99707 162.403488 2842.734375 232.092804 3117.968018 273.058502 12161.46875 273.072327 10983.699219 273.120361 2119522.0 273.181885 13333.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016347456 PEPMASS=200.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[C@@H](O)CO INCHI=InChI=1S/C5H13NO5S/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H,9,10,11)/t5-/m1/s1 INCHIAUX=JMCQSLSABBLTGP-RXMQYKEDSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347456 SCANS=4429 50.01395 3002.554932 50.034161 5305.953125 56.050449 6092.988281 57.0583 2478.630127 57.114201 2061.489014 58.065971 41108.59375 65.13446 2187.965088 67.463409 2043.378784 68.050377 3027.572998 70.065964 13223.911133 71.937302 2172.18457 80.428612 2066.830322 82.053589 2736.691895 83.060806 16201.380859 86.060913 2360.368652 88.076233 4465.480469 90.965538 4229.637207 90.977127 856989.0625 90.988762 3825.636475 92.548042 3225.92627 92.55323 8427.305664 95.055817 1701.000854 95.060791 121305.742188 98.8405 2318.328613 106.086502 40583.648438 108.004433 4592.631348 108.011673 80539.3125 108.995628 4452.003906 118.08638 978150.625 118.103653 5770.518066 120.011467 54603.253906 124.086899 3444.806641 126.021843 22356.427734 126.10273 10031.34668 134.026657 14181.683594 138.021774 893173.0 138.043457 4615.046875 138.102524 29773.134766 152.037399 304220.375 152.070709 4306.489746 152.118332 7152.529297 154.075928 4268.641113 157.290619 2944.775635 158.963257 12768.413086 164.026276 1715.123047 164.037323 115337.140625 164.117828 19340.396484 172.114639 2602.954834 176.983093 5426.958008 182.047958 424244.53125 182.128784 14704.139648 182.143021 2600.200928 183.054504 3697.229492 198.123962 4559.477539 199.998489 4542.165039 200.020462 7780.813965 200.058533 1491185.125 200.08902 24039.669922 200.139114 2281592.5 200.178497 19478.339844 200.198944 4687.805664 200.235977 24817.591797 END IONS BEGIN IONS TITLE=CCMSLIB00016347457 PEPMASS=222.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[C@@H](O)CO INCHI=InChI=1S/C5H13NO5S/c7-4-5(8)3-6-1-2-12(9,10)11/h5-8H,1-4H2,(H,9,10,11)/t5-/m1/s1 INCHIAUX=JMCQSLSABBLTGP-RXMQYKEDSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347457 SCANS=4430 55.12146 2563.302002 55.509781 4028.283936 71.982498 12512.650391 78.85759 2753.631348 83.060921 2941.49585 84.387543 2925.125 84.976059 2761.736328 86.015213 10976.978516 90.977119 34484.046875 92.551277 9313.910156 95.06073 36394.753906 105.070007 23828.359375 107.049332 8771.989258 114.052856 24894.351562 115.61911 2703.530518 116.087921 4037.356689 118.086456 9498.529297 120.426071 2921.32959 121.06488 3043.357178 128.070389 9545.126953 130.977097 14145.984375 134.997009 3390.841797 137.070816 3088.374268 140.067841 10726.700195 148.003693 18805.339844 150.054031 3967.746582 150.10231 7473.688477 160.003616 53742.210938 162.054413 11596.313477 162.9552 3056.367676 164.118546 3949.371826 174.019485 19220.103516 178.049637 6204.550781 183.174057 2888.464844 186.019516 56556.855469 186.055557 4774.169922 192.112137 24236.820312 194.117752 4981.960449 204.010773 4291.334961 204.029922 72067.539062 204.06665 5688.14502 204.113388 20475.273438 208.882614 3469.547852 221.995468 16128.016602 222.040298 2233046.25 222.070786 16851.851562 222.075546 41414.460938 222.084457 11113.694336 222.122391 105789.859375 240.051086 12984.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016347458 PEPMASS=235.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H18N2O2/c16-9-11(17)8-14-6-5-10-7-15-13-4-2-1-3-12(10)13/h1-4,7,11,14-17H,5-6,8-9H2/t11-/m1/s1 INCHIAUX=UOEJRSCPXFPMLY-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347458 SCANS=4431 51.118408 272540.1875 60.715351 315590.0625 67.656532 332274.1875 74.060783 419530.53125 77.039352 401941.90625 86.060387 622870.75 92.070831 1063797.625 92.550743 665299.1875 93.840332 337832.84375 104.070862 91339160.0 104.085167 468449.09375 111.598022 317788.6875 115.053757 523151.9375 117.069771 1191223.875 118.065178 2518746.75 132.080627 10655917.0 136.31871 331251.46875 139.233765 372386.875 142.547241 315583.53125 143.072693 889341.5 144.03038 455548.375 144.050293 1069118.875 144.056961 2372279.75 144.061768 1736305.125 144.080582 364509536.0 144.09938 2497514.25 144.104095 2955238.5 144.124496 603392.625 151.107544 335028.625 153.440247 345744.0625 160.075653 1856833.0 234.6987 328384.4375 235.143631 87369584.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347459 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C11H17NO3/c13-8-11(15)7-12-6-5-9-1-3-10(14)4-2-9/h1-4,11-15H,5-8H2/t11-/m1/s1 INCHIAUX=VKKAQGDTVHKVHT-LLVKDONJSA-N PUBMED=Glyceraldehyde_Amine_batch2_P2_B10.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347459 SCANS=4432 53.031189 186715.859375 66.774643 154831.953125 67.089371 129481.710938 74.060593 410505.125 78.815521 145853.15625 85.015717 158952.609375 91.054703 482874.40625 92.071068 10546050.0 92.550667 323704.03125 93.070374 1196194.875 95.049507 198014.46875 103.054459 643585.0625 112.041252 169301.78125 120.056923 174259.875 120.379623 154877.140625 121.046654 698721.625 121.050873 435636.0625 121.06485 105882792.0 121.082817 635177.5 121.087959 232774.921875 121.0989 185937.578125 130.122849 168185.125 134.163284 158749.765625 137.059586 756232.0 150.091385 692948.4375 194.116974 1899728.5 212.085571 606797.4375 212.09549 340428.90625 212.127747 80802120.0 212.162094 344479.25 212.17215 977004.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347460 PEPMASS=228.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@@H](O)CO INCHI=InChI=1S/C10H13NO5/c12-5-6(13)4-11-9-7(10(15)16)2-1-3-8(9)14/h1-3,6,11-14H,4-5H2,(H,15,16)/t6-/m1/s1 INCHIAUX=FLANXVLGLKSJFU-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347460 SCANS=4433 54.405022 166314.5 57.02063 207318.125 57.03418 263107.8125 65.039558 309969.71875 72.004692 218515.890625 75.044456 213864.765625 92.189957 178453.25 92.549454 449928.25 93.034126 265886.75 109.052788 273084.5625 110.060303 593924.75 111.044128 525392.0625 112.627007 180687.21875 113.451019 206753.296875 118.065224 501527.5 120.044571 407059.09375 122.060173 6126581.5 131.049011 277864.4375 133.05188 209725.15625 134.059937 6802880.5 136.039169 16258514.0 136.049759 531857.125 136.075211 982285.9375 137.05925 274402.84375 138.054718 3000474.25 146.059921 15122712.0 147.043747 758871.5625 148.039078 27381548.0 148.051346 557311.375 148.075485 767706.75 150.054855 3866324.0 154.049316 2437574.25 161.04715 379966.625 162.054703 38686108.0 164.034012 310758.375 164.04982 322698.5 164.056015 280889.59375 164.070343 15569339.0 164.084732 471815.40625 166.049667 38265140.0 166.079697 206975.375 166.086075 236523.0 174.023865 521085.4375 174.054779 83454112.0 174.08638 677219.625 175.038589 210351.84375 180.065231 9521415.0 184.096527 529772.8125 190.049026 472087.625 192.01918 283416.78125 192.029282 821592.4375 192.065262 135044208.0 192.093018 643185.25 192.101578 886296.125 210.07579 35805624.0 228.039261 690034.9375 228.049698 446608.9375 228.086212 108605544.0 228.132431 624460.0 228.146759 341178.5 244.221558 255179.203125 245.970947 213505.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016347461 PEPMASS=246.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NC[C@@H](O)CO INCHI=InChI=1S/C8H11N3O6/c12-2-3(13)1-9-4-5(7(15)16)10-8(17)11-6(4)14/h3,9,12-13H,1-2H2,(H,15,16)(H2,10,11,14,17)/t3-/m1/s1 INCHIAUX=YAYDSFKSCBKIET-GSVOUGTGSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347461 SCANS=4434 51.252941 33259.523438 51.646198 29586.619141 51.64875 32749.078125 53.724621 34889.769531 57.034382 305330.53125 59.736382 34640.898438 61.60907 34689.203125 68.050163 143982.828125 68.503868 33900.324219 69.045486 297294.65625 70.87619 42190.046875 78.164749 38096.160156 82.876907 40885.191406 83.024498 73680.945312 83.061043 314961.3125 84.056137 169108.515625 88.659714 34209.484375 89.427231 43212.042969 92.552032 281991.9375 93.04483 71530.625 95.024498 84001.734375 95.054878 72348.242188 95.060852 1383207.625 96.044693 132168.515625 97.039886 163402.90625 97.783981 41015.527344 109.039932 158577.078125 110.035271 61071.898438 111.055443 282854.0 112.050652 317739.59375 113.034828 73380.40625 115.049568 39619.210938 121.039787 290630.1875 123.046463 51997.761719 123.055367 926248.125 124.039528 252245.375 126.029663 151836.703125 127.013847 68704.226562 128.035675 82053.414062 128.045425 2188659.5 129.029114 42651.3125 132.298035 42523.632812 137.034348 323110.65625 138.029236 195409.71875 138.065887 248532.15625 140.045288 4322868.0 140.05658 99866.757812 141.029114 60153.535156 141.065384 282357.15625 145.563873 35281.722656 149.034119 292390.15625 154.024628 1112894.25 154.04805 58520.796875 154.060928 2223195.0 154.074112 63471.765625 155.008621 211909.65625 155.045135 71471.109375 164.04567 84607.664062 165.053909 47324.722656 166.003677 59959.65625 166.024582 2805471.5 166.046494 83246.554688 166.060898 1789314.375 167.008469 89473.070312 167.045593 208917.515625 172.035019 8625421.0 180.039932 538264.125 181.023911 272614.625 182.019531 50720.789062 182.055939 132081.515625 184.035095 15207194.0 184.069702 938889.9375 192.040192 462550.375 198.023926 53968.332031 198.050766 2391514.5 202.082687 71026.796875 210.050659 4823262.0 211.034775 52503.855469 222.081406 51143.015625 228.061111 7331422.5 229.047272 42759.136719 246.071747 6981564.5 246.110458 1068466.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347462 PEPMASS=268.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NC[C@@H](O)CO INCHI=InChI=1S/C8H11N3O6/c12-2-3(13)1-9-4-5(7(15)16)10-8(17)11-6(4)14/h3,9,12-13H,1-2H2,(H,15,16)(H2,10,11,14,17)/t3-/m1/s1 INCHIAUX=YAYDSFKSCBKIET-GSVOUGTGSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347462 SCANS=4435 53.413719 2095.739502 57.034328 2500.236572 61.653351 2361.030518 66.67907 1703.177002 66.93615 2137.162109 70.84819 1909.3396 71.032433 1805.647949 82.770157 2434.990723 92.552399 3236.394531 115.086807 45523.433594 117.054581 6324.109863 122.06012 6925.486328 128.045517 2453.259277 133.049576 3088.452881 136.061676 594348.5625 136.075363 16463.488281 136.083588 3048.221924 148.056595 3295.121582 150.090897 4695.980957 152.056549 198165.640625 153.040298 2620.98291 174.072159 9396.310547 176.070633 7055.09375 192.08252 3641.868896 194.098541 4218.008301 204.08313 3194.19873 205.118225 6332.862305 206.098099 23847.154297 208.108963 13736.519531 211.066406 2314.869385 220.114273 8178.330078 223.128677 26816.953125 224.063828 49439.894531 232.114014 11159.390625 233.117447 6634.620117 236.128433 13464.902344 250.124496 15704.163086 250.804932 2211.030273 251.12767 17236.333984 268.053772 387387.4375 268.103485 113787.960938 268.133881 80686.21875 268.190033 8963.823242 282.008118 2541.407471 END IONS BEGIN IONS TITLE=CCMSLIB00016347463 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C9H13NO3/c11-6-9(13)5-10-7-1-3-8(12)4-2-7/h1-4,9-13H,5-6H2/t9-/m1/s1 INCHIAUX=WECUKSDHUPVXIU-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347463 SCANS=4436 51.449982 23220.832031 53.198719 24203.035156 55.75544 28028.712891 57.034309 33918.050781 58.889809 21696.195312 65.039436 46989.726562 70.143211 22342.908203 71.365723 23338.111328 75.044823 76570.140625 91.054604 41645.355469 92.050056 128244.671875 92.552277 57153.875 93.319687 28874.933594 94.06588 33893.820312 95.049606 193609.3125 103.054337 144593.953125 108.044388 44046.929688 108.081306 34855.042969 109.052361 394887.90625 110.060303 2164540.5 111.04454 40123.535156 118.065247 122095.265625 120.044487 927658.875 120.08091 303903.625 121.065231 35104.085938 122.060127 15377513.0 122.078659 105078.679688 123.063507 235661.234375 124.06588 57915.75 130.06517 131106.625 131.049103 1181642.875 131.056305 25582.474609 133.051971 76508.25 135.067932 30546.216797 136.075577 7650524.5 136.097153 41776.050781 148.075516 7733925.0 148.100098 40212.851562 160.505432 32989.269531 166.086075 8700228.0 166.115097 63461.554688 184.062729 135811.828125 184.069397 93393.390625 184.096634 24635966.0 184.131226 177424.09375 184.139572 52006.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016347464 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C9H13NO3/c11-6-9(13)5-10-7-1-3-8(12)4-2-7/h1-4,9-13H,5-6H2/t9-/m1/s1 INCHIAUX=WECUKSDHUPVXIU-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347464 SCANS=4437 50.206478 1525.639282 53.836441 1462.96167 57.034401 1874.173828 64.81469 1866.684082 70.165413 1952.114746 75.044632 4074.257812 77.255051 1932.613403 78.388741 1627.924683 85.710899 1884.804199 92.050034 4629.885254 92.553726 8517.101562 95.049538 7586.625 103.054657 5508.437012 108.044746 2858.649414 109.052269 14511.442383 110.052612 3233.563232 110.060272 75665.90625 118.065437 6913.886719 119.049278 3311.939453 120.044533 34962.898438 120.081078 13448.959961 122.060089 548650.875 123.063454 2885.816162 127.134521 2153.414795 130.065262 6333.26416 131.049103 40390.070312 132.03653 2647.804443 133.052597 5398.575684 134.059692 3016.361816 136.075531 280569.5 148.07547 287444.6875 166.086029 317307.0 184.062042 6810.20166 184.096588 872866.625 184.13176 12453.026367 184.205139 2514.186279 END IONS BEGIN IONS TITLE=CCMSLIB00016347465 PEPMASS=440.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC[C@@H](O)CO)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H25N3O7S/c1-19(2)14(18(28)29)22-16(27)13(17(22)30-19)21-15(26)12(20-7-11(25)8-23)9-3-5-10(24)6-4-9/h3-6,11-14,17,20,23-25H,7-8H2,1-2H3,(H,21,26)(H,28,29)/t11-,12?,13-,14+,17-/m1/s1 INCHIAUX=PDTLVSPUQSIEQD-FVSUXCLVSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347465 SCANS=4438 53.032391 3379.878174 56.050209 12116.726562 57.411701 2497.448242 59.794201 2570.62085 60.120522 2692.330566 63.434399 2631.193604 70.065857 37654.90625 71.982658 10063.222656 74.060753 138649.21875 77.031807 2914.756348 81.38192 3027.830566 85.019142 14974.40918 86.006378 9361.313477 86.015358 42786.261719 90.977081 8870.78125 92.055733 4273.416504 92.059052 12342.889648 92.071114 2011628.625 92.552353 6386.156738 96.044731 8796.462891 104.222961 3474.969727 104.930313 2745.904541 104.992813 3457.80542 107.049561 7673.081055 110.060562 5480.005371 113.984497 5323.636719 114.001053 752686.0625 114.037209 16812.925781 114.05542 6734.71582 116.07132 4398.704102 122.060257 11692.21875 134.059921 123506.09375 134.070084 6238.628418 137.005508 30588.166016 137.07074 13866.967773 139.020905 9436.833008 139.086441 8659.482422 142.05011 4421.53418 146.060089 5227.114746 148.043701 5289.736328 148.07605 5213.45166 158.788925 2978.384033 158.964096 7601.549805 160.042496 84404.984375 162.054779 26530.433594 163.021072 9374.167969 165.065674 71465.007812 167.081955 7308.638672 169.042267 3785.690918 172.979233 15757.564453 174.053925 7928.924316 178.032013 16706.724609 178.085541 5083.709473 180.047516 87176.257812 180.101746 66304.578125 183.075607 7653.884766 185.091934 4569.753418 190.033737 5719.561035 190.049835 46404.597656 191.016113 4948.033203 193.060577 34235.023438 194.027985 4975.567383 196.078125 4947.144531 196.09668 171491.546875 196.115082 4738.367188 206.026642 15477.213867 208.026474 2554.320801 208.042389 196679.90625 211.05307 7067.71582 211.070938 102281.710938 215.047897 10296.126953 216.1017 11790.976562 222.045166 4087.24585 226.950317 7443.400879 227.047379 6396.125488 234.021378 48259.996094 240.966614 10605.836914 245.110138 10716.631836 246.114258 29337.511719 247.090057 3682.226318 255.043106 12913.262695 275.084625 21692.539062 277.099915 13437.197266 303.079742 9812.609375 305.095459 19294.601562 321.0896 31910.167969 331.073639 4738.692383 348.615631 3495.972412 349.08493 62781.664062 440.147919 358600.1875 440.211151 6136.822754 440.387634 7743.658203 END IONS BEGIN IONS TITLE=CCMSLIB00016347466 PEPMASS=462.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC[C@@H](O)CO)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H25N3O7S/c1-19(2)14(18(28)29)22-16(27)13(17(22)30-19)21-15(26)12(20-7-11(25)8-23)9-3-5-10(24)6-4-9/h3-6,11-14,17,20,23-25H,7-8H2,1-2H3,(H,21,26)(H,28,29)/t11-,12?,13-,14+,17-/m1/s1 INCHIAUX=PDTLVSPUQSIEQD-FVSUXCLVSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347466 SCANS=4439 51.344971 13190.160156 51.347672 108084.976562 54.518879 3668.210449 66.451141 3439.489014 71.978737 4841.036621 71.982758 101599.609375 85.018997 150872.84375 86.010063 8860.504883 86.01535 351375.71875 86.020973 6703.063965 90.977074 7656.24707 92.070793 3797.604492 92.553589 3438.728027 107.049828 6279.507812 108.005531 4140.070801 112.302429 3318.421875 114.052696 655962.25 134.060059 5986.740723 148.0439 6636.59082 148.075531 6453.293945 149.041351 5392.183594 153.097794 3686.378418 158.964371 7669.182129 160.042191 9375.633789 160.603073 3221.229248 161.068237 26320.339844 161.705917 3926.056152 169.057388 5170.274902 170.150681 3334.769775 178.085663 7021.698242 180.101807 10180.859375 182.024277 414562.53125 196.096588 606336.8125 202.083054 21387.5 211.069687 5727.110352 212.015869 8088.679688 212.031387 450397.03125 218.034195 18312.751953 218.045029 11226.271484 218.062408 45759.324219 218.078384 2361283.75 218.121826 14217.90918 218.134308 5546.091309 223.050339 13854.790039 226.951111 12823.441406 230.041107 27096.585938 253.057419 20646.373047 256.002655 4359.353516 259.104492 11851.866211 263.099701 99069.703125 265.024658 4345.802734 267.04071 45991.472656 267.109497 9553.212891 271.106689 12432.758789 282.121552 4942.040039 285.084106 9442.130859 286.116241 7583.22168 293.089294 54148.296875 303.094421 1095076.0 327.077454 29199.84375 340.163177 14697.795898 343.070587 16136.782227 356.156097 11516.408203 358.171234 29373.587891 371.067047 23731.980469 384.152985 5207.634766 390.14505 171241.390625 390.185944 2440.712158 418.13736 6286.639648 434.135132 26609.025391 440.324921 4411.25 461.995148 10632.354492 462.129608 2065132.5 462.2341 12884.730469 462.265289 13840.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016347467 PEPMASS=422.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC[C@@H](O)CO)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C13H20N5O9P/c19-2-6(20)1-14-11-8-12(16-4-15-11)18(5-17-8)13-10(22)9(21)7(27-13)3-26-28(23,24)25/h4-7,9-10,13,19-22H,1-3H2,(H,14,15,16)(H2,23,24,25)/t6-,7-,9-,10-,13-/m1/s1 INCHIAUX=DOHDLXLEBWRBAG-KWGHVAAJSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:2607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347467 SCANS=4440 73.372749 2215.871826 77.112572 2790.620117 79.994728 2146.858887 80.391212 2417.679932 80.895889 2546.206299 92.550056 4659.877441 96.079109 2203.550049 97.028717 8958.532227 115.079514 2407.494873 136.061646 4746.560547 148.061386 7661.307617 162.077286 11585.05957 168.581131 2516.666016 174.077209 14437.302734 192.087769 14929.824219 210.098206 706095.0625 235.774384 2564.948486 238.288544 3206.681885 253.34848 2734.786621 408.364929 2474.668945 422.106445 61886.398438 422.160614 2844.856689 422.361969 7637.486816 429.099487 3162.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016347468 PEPMASS=424.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H25N3O6S/c1-19(2)14(18(27)28)22-16(26)13(17(22)29-19)21-15(25)12(20-8-11(24)9-23)10-6-4-3-5-7-10/h3-7,11-14,17,20,23-24H,8-9H2,1-2H3,(H,21,25)(H,27,28)/t11-,12-,13-,14+,17-/m1/s1 INCHIAUX=OBUVUWOPTPEUMQ-MNLSVMLLSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347468 SCANS=4441 54.674229 331312.59375 56.05032 616668.75 70.065918 3476192.75 74.006493 437684.0625 74.060783 7908893.0 86.006287 434625.1875 88.890694 381550.28125 91.054626 11141339.0 92.071121 47738892.0 92.076073 629021.0 92.077217 966678.125 92.548637 1294804.25 92.554901 966388.3125 96.044617 1411028.375 99.04425 820717.1875 104.049927 914417.125 105.070221 1588224.25 106.036377 510452.75 106.065407 3746753.75 110.05999 619012.125 113.993134 868512.625 114.001068 15550464.0 114.037392 2719876.0 114.055023 1111365.25 114.193108 424859.5 116.049538 542113.75 118.065277 13142288.0 119.049263 550447.5 120.080917 9221559.0 121.010696 2432637.0 122.060272 537424.75 128.052628 787659.875 128.070099 712074.0 130.065613 494905.78125 132.08075 11841432.0 135.02594 523285.28125 137.070877 2091327.125 139.086487 655692.1875 144.080719 6253396.0 145.075668 539917.0 146.060059 4504386.0 147.026382 2052394.75 160.042557 13984411.0 162.037125 1412016.0 162.077286 722855.75 162.091171 19730672.0 162.10524 521207.9375 164.052597 14917463.0 164.066452 690800.3125 165.036301 406229.15625 165.06575 6999548.5 167.081268 541842.875 174.041992 575442.125 174.054825 25706028.0 178.030655 695001.8125 180.040894 734516.5625 180.059326 1592520.75 180.068619 4435893.0 180.075562 2475094.0 180.101715 621830912.0 180.128082 3953962.5 180.134552 4663032.0 180.14447 1466220.625 180.153061 688473.0 180.172089 596830.625 183.076157 863833.0625 185.071701 387450.4375 187.053391 1711508.25 189.069366 1913683.125 190.031784 1634321.5 190.086624 491434.71875 192.047562 36954008.0 193.060577 3176436.25 200.10675 481498.8125 206.050583 1068958.375 208.096848 1616850.875 211.070969 5212862.5 215.047318 907472.4375 218.025925 1937991.625 219.112503 1725440.25 235.108276 515108.09375 236.038132 748264.5625 247.107864 705130.6875 259.089325 3080410.75 261.104614 899185.5 265.117432 2315625.0 287.084259 409831.28125 289.101257 695785.0625 305.095245 2742503.0 333.09079 795403.375 402.136627 423861.1875 406.14563 601963.375 424.153015 206374176.0 424.270813 1514496.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347469 PEPMASS=446.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H25N3O6S/c1-19(2)14(18(27)28)22-16(26)13(17(22)29-19)21-15(25)12(20-8-11(24)9-23)10-6-4-3-5-7-10/h3-7,11-14,17,20,23-24H,8-9H2,1-2H3,(H,21,25)(H,27,28)/t11-,12-,13-,14+,17-/m1/s1 INCHIAUX=OBUVUWOPTPEUMQ-MNLSVMLLSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347469 SCANS=4442 50.923271 2503.413818 52.019119 3456.896484 56.240181 2129.376465 61.363548 2189.486328 69.819099 2577.0271 77.26239 2523.930664 92.549019 6154.690918 92.554604 5765.019043 99.206017 2452.676514 102.091164 2776.44043 109.249184 2611.015137 114.052742 169410.859375 114.059708 2498.782227 136.052155 4608.483398 136.061691 61640.609375 136.07312 3634.625488 136.075638 2811.590576 137.065216 5096.708984 152.056381 5425.02002 160.042725 4468.639648 161.068207 6794.220215 180.1017 100884.273438 182.024323 100897.398438 182.040665 4190.208008 191.976013 2911.324463 192.064835 4191.134766 192.102341 3235.24585 194.105255 3476.253418 196.036697 94677.40625 196.050354 2489.451172 202.083542 512961.46875 214.047668 6672.868652 223.049744 6184.366211 237.063126 7801.925781 245.05365 4502.508301 247.104782 33267.597656 247.374664 2691.647217 267.0401 9756.863281 270.121582 3804.185791 272.51236 3674.926758 277.094757 14541.636719 287.099731 345124.9375 298.0401 5511.830078 311.049347 3564.098633 311.082916 9954.393555 342.178314 8736.607422 355.072113 12761.9375 374.150818 50383.097656 418.140259 8803.268555 445.973572 3957.951172 446.134949 533780.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016347470 PEPMASS=198.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@@H](O)CO)cc1 INCHI=InChI=1S/C10H15NO3/c1-14-10-4-2-8(3-5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3/t9-/m1/s1 INCHIAUX=AZKRMADMLBGMOJ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347470 SCANS=4443 57.03447 2504.406738 71.049767 5856.403809 75.044861 7459.439941 77.039223 3305.022217 77.496094 3368.047363 89.06031 9042.580078 91.054657 2980.571289 92.026703 4419.056152 92.550873 11278.786133 95.049538 12769.766602 99.639542 3021.258301 103.054482 8738.458008 106.065498 6761.035156 108.044594 24612.609375 109.05265 10417.205078 110.060364 14757.983398 118.065521 6369.383789 119.072632 5983.018555 120.044167 24195.503906 120.080658 25046.810547 121.052727 5783.123047 122.060112 915166.8125 122.078453 4972.437012 123.067947 570321.0625 124.075684 105971.765625 124.084923 5942.908691 130.065048 55689.570312 131.049225 42030.996094 131.072876 96311.328125 131.082321 6320.297363 132.044189 2963.56543 132.081024 9889.375 134.059952 169142.90625 134.096481 7885.144531 135.068344 4288.001465 135.080414 4432.32666 136.075546 1227905.625 136.096878 8004.438965 137.079285 22558.478516 138.08107 3862.603516 142.097488 4706.175781 145.065292 6690.216309 146.060455 5943.788086 147.067749 146942.765625 148.07547 371083.59375 149.083282 50244.203125 150.091232 345814.0 150.103745 5443.519043 160.075256 8975.363281 160.503296 3288.996582 162.062988 11482.808594 162.09111 1588444.0 162.113358 6846.219727 162.119278 12795.40332 166.085938 83703.070312 166.100128 4387.296387 171.166641 3584.979736 180.101608 1124994.875 180.143997 4304.919434 198.052628 5691.535156 198.074081 24406.978516 198.081741 16132.69043 198.112244 3264659.0 198.142776 19338.113281 198.151428 26799.955078 198.160492 44664.113281 198.180847 5560.449707 198.195923 4365.618164 END IONS BEGIN IONS TITLE=CCMSLIB00016347471 PEPMASS=198.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@@H](O)CO)cc1 INCHI=InChI=1S/C10H15NO3/c1-14-10-4-2-8(3-5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3/t9-/m1/s1 INCHIAUX=AZKRMADMLBGMOJ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347471 SCANS=4444 51.796219 3353.106201 57.03437 8357.774414 58.473339 3600.516113 59.533741 3061.464844 60.271358 3453.915527 62.202579 3558.902344 63.084351 3352.97876 70.376579 3520.9729 75.044838 8871.547852 87.825287 3457.698486 92.548843 13095.952148 92.555161 9377.324219 106.065399 15241.382812 107.049103 9780.975586 108.044861 7164.209473 109.05246 29749.560547 111.395714 5240.140137 117.069908 6849.917969 120.044403 22534.054688 121.05233 6838.918457 122.059959 43770.863281 123.067947 289709.65625 124.075737 228448.421875 124.085114 7487.201172 130.065994 4661.308594 131.049103 7188.018555 132.080917 5496.382324 133.065475 5371.535645 134.059967 130063.179688 134.096634 8365.973633 135.068039 8574.232422 136.075592 1667573.25 136.09697 9665.257812 138.041412 4313.09082 143.329834 4153.71875 144.08075 6910.251953 145.06488 22564.714844 146.059982 5021.773438 147.067795 35461.125 150.091278 522338.25 162.091156 1004850.75 165.078369 14142.692383 177.552139 5342.555664 180.101654 1055258.25 183.088974 16852.896484 198.052322 6999.119141 198.074524 30977.208984 198.081879 26745.476562 198.112289 4452879.0 198.142624 27361.578125 198.150299 34228.25 198.161255 8447.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016347472 PEPMASS=198.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@@H](O)CO)cc1 INCHI=InChI=1S/C10H15NO3/c1-14-10-4-2-8(3-5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3/t9-/m1/s1 INCHIAUX=AZKRMADMLBGMOJ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347472 SCANS=4445 50.97131 2834.172363 57.034241 3165.8396 58.20496 2663.629883 74.242859 2851.75415 75.044701 5493.128418 91.054649 4023.651611 92.549896 9680.297852 100.112312 3955.554932 106.065277 8713.373047 107.049057 6661.438965 107.060226 4607.068848 109.052353 14374.149414 120.044548 15658.342773 120.080673 3756.94458 121.052254 4594.854004 122.059883 26474.132812 123.06797 157526.171875 124.075752 136475.34375 124.085121 7145.212891 125.070923 4202.995605 131.049805 3737.172119 131.072342 4257.058594 134.060013 81607.0 134.096024 6214.256836 136.075607 906525.8125 137.079193 3841.019775 137.569244 3414.799072 142.098007 4877.09082 144.081055 4444.351562 145.064743 12694.293945 146.059631 6312.456055 147.067993 29926.314453 150.091293 296044.71875 152.070557 5092.23877 159.147964 5035.050781 162.091156 566303.5625 165.07811 10881.011719 171.166168 6149.925781 180.067902 4085.78833 180.101517 573826.8125 183.088806 6141.501465 192.833878 4088.861084 198.052856 4131.002441 198.074326 16821.216797 198.081558 11004.65625 198.112289 2623838.0 198.142487 16567.884766 198.150024 21955.582031 198.183838 5917.962891 198.222031 3731.109131 END IONS BEGIN IONS TITLE=CCMSLIB00016347473 PEPMASS=198.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@@H](O)CO)cc1 INCHI=InChI=1S/C10H15NO3/c1-14-10-4-2-8(3-5-10)11-6-9(13)7-12/h2-5,9,11-13H,6-7H2,1H3/t9-/m1/s1 INCHIAUX=AZKRMADMLBGMOJ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347473 SCANS=4446 53.906528 4140.794434 57.034401 5768.312988 60.295891 4252.748047 75.044746 15469.948242 80.023003 6429.450684 85.166328 4829.182617 92.548233 6845.687988 92.553688 12618.976562 102.437263 5314.575684 104.452667 4829.266113 105.070183 5014.881348 106.065376 7483.54248 107.049316 16368.261719 108.044388 10173.926758 109.05233 34750.441406 117.070137 8561.668945 120.044197 35924.339844 121.052437 9853.504883 122.059952 64993.0625 123.067871 366426.84375 124.066437 9034.920898 124.075737 306183.09375 124.085251 10358.708008 132.080841 9174.387695 134.059921 189420.75 134.096283 15150.000977 135.067734 9495.821289 136.075531 2261112.5 136.09697 13424.323242 137.0793 13648.858398 138.054794 7640.699219 138.081894 5456.604492 144.080444 13195.617188 145.065033 27092.470703 146.059738 6243.731934 147.06781 55386.859375 150.091217 716502.375 162.054337 9876.151367 162.09108 1370437.5 165.07785 19348.164062 180.101608 1425886.625 183.089142 19093.107422 198.074402 45039.035156 198.081482 33610.238281 198.112228 5920442.5 198.142456 37629.910156 198.150314 43123.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016347474 PEPMASS=438.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NC[C@@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H20N5O10P/c19-2-5(20)1-14-13-16-10-7(11(23)17-13)15-4-18(10)12-9(22)8(21)6(28-12)3-27-29(24,25)26/h4-6,8-9,12,19-22H,1-3H2,(H2,24,25,26)(H2,14,16,17,23)/t5-,6-,8-,9-,12-/m1/s1 INCHIAUX=NIGLILKQAOVASV-VQPBACBFSA-N PUBMED=Glyceraldehyde_Amine_batch4_P4_B10.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347474 SCANS=4447 51.297588 2468.730469 55.92305 2201.952148 59.340691 2329.053467 97.028709 4910.600098 108.670258 3432.68335 111.074471 2758.977051 164.056396 16163.357422 178.071793 7587.048828 190.072479 13705.972656 208.082687 40948.078125 210.127686 3022.007568 226.093124 341790.09375 302.097107 15176.609375 385.295044 3006.737549 438.102478 7731.442871 END IONS BEGIN IONS TITLE=CCMSLIB00016347475 PEPMASS=332.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C18H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16-22)18(20)21/h17,19,22H,2-16H2,1H3,(H,20,21) INCHIAUX=LOQBVHANKHWIOZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347475 SCANS=4448 53.10886 255738.328125 57.066021 271867.3125 57.070801 3526794.5 57.464439 269160.28125 58.99559 1329709.25 61.501831 265305.5 63.736889 307438.34375 67.721107 276427.1875 67.724983 298805.46875 71.086273 4772842.0 76.022209 1806688.0 83.06424 557453.0 85.097427 292792.4375 85.101799 3707590.5 85.63279 253553.484375 85.680138 234805.796875 86.990479 3122228.0 88.03952 370936.15625 90.037689 1747410.75 90.117393 271597.28125 92.54924 670119.25 92.555061 673561.4375 93.133987 230566.75 105.000763 4781511.0 109.418533 295304.0 122.027191 4135917.75 198.80069 287046.3125 216.865784 280859.0625 217.481873 268244.84375 228.26825 37893356.0 237.155441 341860.0 240.268631 3715357.0 252.268051 671982.125 286.255859 55991560.0 298.273499 5005953.5 314.253754 324884.75 332.179108 1424079.375 332.194855 994231.75 332.261169 188345792.0 332.326874 1138266.75 332.343628 1319718.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347476 PEPMASS=332.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C18H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16-22)18(20)21/h17,19,22H,2-16H2,1H3,(H,20,21) INCHIAUX=LOQBVHANKHWIOZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347476 SCANS=4449 50.11171 166776.421875 57.06625 185128.0625 57.07077 6204265.0 57.65543 162849.03125 58.99585 2097444.5 60.072159 171170.109375 61.011341 243188.796875 70.065666 460566.125 71.086258 7435342.5 76.022263 4079210.5 83.063744 361116.09375 83.086166 214554.90625 85.101753 6360590.5 85.909943 211296.40625 86.985786 322452.25 86.990517 4842282.5 88.039543 611252.1875 90.032463 322670.375 90.037651 3331650.75 92.276642 248347.03125 92.548233 355111.75 92.554298 557045.875 99.116829 267937.4375 105.000793 7222806.5 118.031807 236677.265625 122.027077 5140049.0 122.39093 190563.578125 138.22438 214948.15625 142.878677 207656.515625 150.997147 217884.5625 226.252457 590039.875 228.268341 41918792.0 237.927628 237924.1875 240.268173 5169521.0 240.292404 248506.328125 252.268982 1117296.5 260.240204 358876.3125 271.235229 217158.171875 279.329285 223647.6875 286.25592 75559624.0 298.273743 5679000.0 303.838074 218708.6875 332.179047 1434177.25 332.195221 1046976.0625 332.261261 187930512.0 332.327148 975343.5625 332.343811 1333102.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347477 PEPMASS=332.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C18H37NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16-22)18(20)21/h17,19,22H,2-16H2,1H3,(H,20,21) INCHIAUX=LOQBVHANKHWIOZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:4559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347477 SCANS=4450 57.070789 17470.146484 58.995899 3990.738525 71.08625 20609.048828 72.671112 2127.522461 76.022034 8717.789062 76.740044 2040.549927 81.070236 3079.966797 83.085876 3545.720947 85.101868 19357.564453 86.990448 13710.768555 88.040108 2361.267822 90.037582 7704.123535 91.345131 2363.442627 92.553581 5967.556641 95.08596 5041.979492 98.984451 5002.709961 105.000938 20614.835938 107.085472 2267.517578 109.065117 2682.093018 109.101288 7071.506836 109.261101 2688.399658 113.096359 3213.136475 118.906319 2211.085938 121.101097 4768.734863 122.027496 11116.09375 123.116814 4653.526855 139.112122 2744.312012 149.059509 38229.65625 177.127808 2248.480957 192.818848 2341.488037 196.973282 2270.376465 223.063385 72426.515625 225.04245 43866.230469 226.052994 4939.780273 226.25174 3309.763184 227.021881 4819.876465 228.245178 4701.6875 228.26828 130245.515625 240.268509 14762.902344 251.199677 3366.008301 252.267563 5438.73877 260.241028 4152.894531 278.219452 5087.750488 279.197632 2298.036377 279.231415 9824.892578 286.255951 212667.609375 296.230103 5710.885254 297.081482 5059.828125 297.241089 4058.231689 298.273193 13838.285156 299.061432 24230.330078 332.261292 530787.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347478 PEPMASS=451.265 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C21H42N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-19(21(26)27)17-29-28-16-18(22)20(24)25/h18-19,23H,2-17,22H2,1H3,(H,24,25)(H,26,27)/t18?,19-/m0/s1 INCHIAUX=AMFSNSKCHHOHLN-GGYWPGCISA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347478 SCANS=4451 50.140121 13605.042969 55.054661 3133.411133 56.050079 2489.824707 57.07029 3888.63208 61.879829 2475.842529 62.009861 2107.583252 69.069992 9752.895508 69.324928 2742.600586 71.085938 6122.586426 74.023903 6448.026367 76.075859 3021.340088 83.085571 11901.022461 84.400063 2245.058105 85.101479 4986.502441 86.99015 2484.556885 87.372269 2446.038574 88.021713 6392.26123 88.03981 30159.539062 89.751053 2426.655518 92.550308 2892.686035 92.55526 2296.051025 95.08564 3777.669678 97.101646 16735.632812 98.058067 23899.132812 105.000214 3350.124023 113.198677 3666.525391 120.011673 16581.351562 122.027023 4316.193359 131.116959 2606.700195 134.026443 8733.243164 148.703506 2606.667236 151.983307 34003.609375 153.09935 23821.423828 153.999008 3556.900146 162.496399 2801.086914 170.18959 6094.837402 226.252625 176057.09375 228.26828 26373.113281 237.419205 3119.852051 238.252411 11598.744141 250.252472 2910.502686 252.266068 4120.967285 255.2789 3941.008057 284.240112 56128.03125 284.262512 20284.140625 286.255676 6521.749512 296.330292 12756.504883 298.273682 50472.230469 302.251465 4440.73877 316.231812 4455.467285 330.245544 609515.875 332.263031 3616.52124 353.333801 3393.865967 364.233032 29751.644531 451.265533 237397.6875 451.498688 20588.025391 461.00528 3347.793945 END IONS BEGIN IONS TITLE=CCMSLIB00016347479 PEPMASS=451.265 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C21H42N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-19(21(26)27)17-29-28-16-18(22)20(24)25/h18-19,23H,2-17,22H2,1H3,(H,24,25)(H,26,27)/t18-,19?/m0/s1 INCHIAUX=AMFSNSKCHHOHLN-OYKVQYDMSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347479 SCANS=4452 50.140121 13605.042969 55.054661 3133.411133 56.050079 2489.824707 57.07029 3888.63208 61.879829 2475.842529 62.009861 2107.583252 69.069992 9752.895508 69.324928 2742.600586 71.085938 6122.586426 74.023903 6448.026367 76.075859 3021.340088 83.085571 11901.022461 84.400063 2245.058105 85.101479 4986.502441 86.99015 2484.556885 87.372269 2446.038574 88.021713 6392.26123 88.03981 30159.539062 89.751053 2426.655518 92.550308 2892.686035 92.55526 2296.051025 95.08564 3777.669678 97.101646 16735.632812 98.058067 23899.132812 105.000214 3350.124023 113.198677 3666.525391 120.011673 16581.351562 122.027023 4316.193359 131.116959 2606.700195 134.026443 8733.243164 148.703506 2606.667236 151.983307 34003.609375 153.09935 23821.423828 153.999008 3556.900146 162.496399 2801.086914 170.18959 6094.837402 226.252625 176057.09375 228.26828 26373.113281 237.419205 3119.852051 238.252411 11598.744141 250.252472 2910.502686 252.266068 4120.967285 255.2789 3941.008057 284.240112 56128.03125 284.262512 20284.140625 286.255676 6521.749512 296.330292 12756.504883 298.273682 50472.230469 302.251465 4440.73877 316.231812 4455.467285 330.245544 609515.875 332.263031 3616.52124 353.333801 3393.865967 364.233032 29751.644531 451.265533 237397.6875 451.498688 20588.025391 461.00528 3347.793945 END IONS BEGIN IONS TITLE=CCMSLIB00016347480 PEPMASS=285.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C18H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19/h20H,2-19H2,1H3 INCHIAUX=HQMKMXCUDDEEPW-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347480 SCANS=4453 56.495838 11761.314453 57.06871 11871.790039 57.071079 24088.337891 58.06599 536724.4375 58.068451 10964.013672 58.068939 17262.582031 58.80254 10385.47168 67.073891 25965.681641 70.066437 13033.930664 71.086441 22600.982422 71.330269 29051.878906 72.045029 22579.855469 72.08149 417546.71875 72.085609 16856.517578 75.092377 89417.328125 85.101753 24748.162109 92.554176 33069.859375 98.279312 10866.387695 114.091568 1475251.375 131.118011 13052.583008 144.802139 12732.499023 155.117813 92056.304688 214.253326 20787.160156 226.253342 19807.980469 228.268066 114096.851562 229.264404 71399.71875 240.268158 303683.5 243.279205 1255960.875 244.282257 205498.421875 254.284027 34098.277344 268.239685 66994.171875 268.252533 60189.652344 268.299469 10458869.0 268.347595 54775.59375 268.359375 72754.140625 268.376251 26879.810547 285.16452 17286.626953 285.203705 40254.464844 285.228088 1783920.875 285.25766 68208.0 285.273193 38750.222656 285.325989 12269272.0 285.377136 48532.15625 285.392487 82379.96875 286.311646 76863.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016347481 PEPMASS=285.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C18H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19/h20H,2-19H2,1H3 INCHIAUX=HQMKMXCUDDEEPW-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347481 SCANS=4454 53.720329 39846.910156 57.07095 91955.085938 58.06599 1857618.125 58.06863 94510.03125 62.522449 44808.304688 67.073639 84090.453125 71.086082 63187.625 71.330109 71621.351562 72.081467 433194.875 80.581322 40392.066406 80.726257 44840.363281 84.582138 39261.496094 92.551407 83680.109375 92.862877 48951.304688 106.335503 40880.40625 188.739136 47869.160156 228.267975 395369.6875 240.268143 1100453.625 268.221863 100926.414062 268.23938 236719.875 268.252228 179650.296875 268.299438 37689408.0 268.347321 232348.234375 268.359467 274754.8125 285.26004 214921.21875 285.325958 40017640.0 285.392365 276879.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347482 PEPMASS=413.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(22(28)29)18-17-20-27-23(24-2)25-3/h21,26H,4-20H2,1-3H3,(H,28,29)(H2,24,25,27)/t21-/m0/s1 INCHIAUX=CJQFKXJKPMKNHP-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347482 SCANS=4455 52.697231 14423.461914 55.28447 15779.025391 62.98106 18666.132812 69.571136 17358.65625 70.065872 614002.25 71.061058 83302.1875 71.08622 26226.558594 72.081451 150285.140625 84.081398 42931.105469 88.087433 3143922.25 90.48716 19256.341797 92.549141 34366.792969 97.076462 94088.0 98.060539 65430.515625 103.186707 18094.201172 103.343819 43092.648438 113.071136 306147.34375 115.110252 19418.746094 116.070747 177556.328125 128.070572 24243.601562 131.117569 24059.207031 140.118088 77118.21875 141.065765 34488.457031 141.102081 151208.75 142.133667 360941.0625 148.302017 18131.78125 152.653305 17818.060547 158.118225 26955.339844 158.128571 2153542.25 165.748627 16963.613281 168.112396 21678.556641 186.123322 178654.203125 186.941376 18750.478516 212.237579 21743.583984 228.267883 306194.21875 236.07225 21696.765625 280.267395 38935.671875 280.299408 2633639.0 282.315002 4053082.25 288.272247 68427.390625 307.309967 56509.519531 308.293549 37688.941406 322.321014 27215.740234 323.304504 85483.835938 324.294312 31190.855469 324.336426 725439.0625 325.32074 543435.0625 326.225098 29397.673828 326.304749 5713855.5 351.300598 45015.425781 368.278839 47514.480469 368.326569 1134861.125 368.374359 28040.994141 369.394806 358991.90625 395.37262 109806.695312 413.269623 104144.820312 413.292175 75814.648438 413.384277 16803114.0 413.474762 114249.414062 413.498108 124617.375 413.53125 48777.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016347483 PEPMASS=413.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(22(28)29)18-17-20-27-23(24-2)25-3/h21,26H,4-20H2,1-3H3,(H,28,29)(H2,24,25,27)/t21-/m0/s1 INCHIAUX=CJQFKXJKPMKNHP-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347483 SCANS=4456 57.070961 3799.901367 62.14151 3215.289307 70.062027 3163.665039 70.065918 103914.210938 71.061157 17037.0625 71.08625 4178.557129 72.045143 2798.739258 72.081543 25060.34375 84.081367 8545.737305 88.087517 453756.21875 89.810677 3178.890625 92.549461 4882.446777 92.554527 3216.360107 97.07653 12244.550781 98.060349 11464.37207 99.005577 3088.208252 103.344383 4620.052246 109.387733 2873.328369 111.230942 2912.842041 113.071213 48774.265625 114.091248 4569.475586 116.071136 19833.337891 118.637703 3280.466797 119.301842 3089.167236 131.118073 4027.097168 132.356979 2951.813965 140.118347 9614.84082 141.065811 4810.753418 141.102097 23657.052734 142.133896 45392.175781 151.530655 3327.843018 158.128754 357636.84375 181.669617 2971.822754 186.123871 34201.484375 228.268356 50310.175781 278.475464 3157.491211 280.299683 435947.0625 282.315308 636263.6875 305.318695 3769.132568 307.310852 13605.777344 308.294312 5894.055176 322.322418 6685.631836 323.305267 13834.446289 324.294861 5152.087402 324.3367 118431.546875 324.375916 4360.396484 325.320862 79980.414062 326.224548 6105.759766 326.305023 902389.875 351.298157 4358.734375 368.279602 4305.720703 368.326935 161063.21875 368.361115 4358.503906 369.351471 2271.634033 369.39444 58012.789062 395.374054 9833.302734 413.269409 16299.339844 413.384644 2405119.0 413.475922 17028.103516 413.498077 18555.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347484 PEPMASS=413.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C23H48N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(3)23(25-2)26-19-17-18-21(24)22(28)29/h21H,4-20,24H2,1-3H3,(H,25,26)(H,28,29)/t21-/m0/s1 INCHIAUX=VHQMZLTYXUFZOS-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347484 SCANS=4457 52.697231 14423.461914 55.28447 15779.025391 62.98106 18666.132812 69.571136 17358.65625 70.065872 614002.25 71.061058 83302.1875 71.08622 26226.558594 72.081451 150285.140625 84.081398 42931.105469 88.087433 3143922.25 90.48716 19256.341797 92.549141 34366.792969 97.076462 94088.0 98.060539 65430.515625 103.186707 18094.201172 103.343819 43092.648438 113.071136 306147.34375 115.110252 19418.746094 116.070747 177556.328125 128.070572 24243.601562 131.117569 24059.207031 140.118088 77118.21875 141.065765 34488.457031 141.102081 151208.75 142.133667 360941.0625 148.302017 18131.78125 152.653305 17818.060547 158.118225 26955.339844 158.128571 2153542.25 165.748627 16963.613281 168.112396 21678.556641 186.123322 178654.203125 186.941376 18750.478516 212.237579 21743.583984 228.267883 306194.21875 236.07225 21696.765625 280.267395 38935.671875 280.299408 2633639.0 282.315002 4053082.25 288.272247 68427.390625 307.309967 56509.519531 308.293549 37688.941406 322.321014 27215.740234 323.304504 85483.835938 324.294312 31190.855469 324.336426 725439.0625 325.32074 543435.0625 326.225098 29397.673828 326.304749 5713855.5 351.300598 45015.425781 368.278839 47514.480469 368.326569 1134861.125 368.374359 28040.994141 369.394806 358991.90625 395.37262 109806.695312 413.269623 104144.820312 413.292175 75814.648438 413.384277 16803114.0 413.474762 114249.414062 413.498108 124617.375 413.53125 48777.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016347485 PEPMASS=413.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C23H48N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27(3)23(25-2)26-19-17-18-21(24)22(28)29/h21H,4-20,24H2,1-3H3,(H,25,26)(H,28,29)/t21-/m0/s1 INCHIAUX=VHQMZLTYXUFZOS-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347485 SCANS=4458 57.070961 3799.901367 62.14151 3215.289307 70.062027 3163.665039 70.065918 103914.210938 71.061157 17037.0625 71.08625 4178.557129 72.045143 2798.739258 72.081543 25060.34375 84.081367 8545.737305 88.087517 453756.21875 89.810677 3178.890625 92.549461 4882.446777 92.554527 3216.360107 97.07653 12244.550781 98.060349 11464.37207 99.005577 3088.208252 103.344383 4620.052246 109.387733 2873.328369 111.230942 2912.842041 113.071213 48774.265625 114.091248 4569.475586 116.071136 19833.337891 118.637703 3280.466797 119.301842 3089.167236 131.118073 4027.097168 132.356979 2951.813965 140.118347 9614.84082 141.065811 4810.753418 141.102097 23657.052734 142.133896 45392.175781 151.530655 3327.843018 158.128754 357636.84375 181.669617 2971.822754 186.123871 34201.484375 228.268356 50310.175781 278.475464 3157.491211 280.299683 435947.0625 282.315308 636263.6875 305.318695 3769.132568 307.310852 13605.777344 308.294312 5894.055176 322.322418 6685.631836 323.305267 13834.446289 324.294861 5152.087402 324.3367 118431.546875 324.375916 4360.396484 325.320862 79980.414062 326.224548 6105.759766 326.305023 902389.875 351.298157 4358.734375 368.279602 4305.720703 368.326935 161063.21875 368.361115 4358.503906 369.351471 2271.634033 369.39444 58012.789062 395.374054 9833.302734 413.269409 16299.339844 413.384644 2405119.0 413.475922 17028.103516 413.498077 18555.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347486 PEPMASS=461.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C23H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-19(22(27)28)15-16-21(26)25-20(18-31)23(29)30/h19-20,24,31H,2-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=BWQGIUMSMGBQHT-PMACEKPBSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347486 SCANS=4459 51.255859 48900.847656 51.263378 3550.613037 53.68401 3529.715576 57.070751 46133.691406 57.073269 7178.650391 61.008652 7248.25 61.01149 54277.582031 61.014381 6844.9375 70.065697 3728.644775 71.08625 58916.953125 72.089539 12815.844727 72.317467 7572.605469 76.022247 5934.135254 84.044983 159736.859375 84.049316 2260.33374 84.050201 5173.224609 85.101707 65900.59375 86.104919 11108.72168 86.990463 6088.827637 92.554047 10954.96582 97.076668 19407.046875 98.060417 168420.1875 102.055443 8983.248047 105.000549 10836.033203 107.451607 3667.380371 109.076424 5148.28125 110.633949 4771.569824 114.091454 32996.246094 115.094933 8261.46582 122.027138 55290.203125 130.04985 614520.8125 130.065231 11703.692383 131.11763 30843.111328 132.121231 8039.144043 142.031982 80704.992188 151.638306 4814.830566 170.026779 6575.60791 173.128204 102542.578125 174.131882 51887.398438 188.037308 217961.640625 192.621628 4525.905762 216.03186 25478.417969 216.049866 4303.164551 228.26828 583127.6875 229.271683 772571.375 229.295639 10765.359375 234.042709 360494.25 254.283554 7262.331543 255.287552 17256.181641 261.242706 4868.474121 265.262848 12636.749023 266.283295 30178.201172 286.255493 10872.349609 288.271423 1401335.5 288.338379 10092.262695 289.206879 17592.683594 289.274628 2919134.0 289.361176 8406.696289 294.278656 430930.3125 295.263794 4473.299316 312.289368 66856.75 323.649109 5645.181152 332.260162 31954.541016 336.336517 81237.117188 337.33902 5960.530273 340.284027 1185972.875 341.265106 5224.603516 358.294159 33197.804688 415.298309 74943.867188 443.293274 29716.503906 461.303986 965696.9375 461.366638 52432.03125 461.477142 13992.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016347487 PEPMASS=461.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C23H44N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-19(22(27)28)15-16-21(26)25-20(18-31)23(29)30/h19-20,24,31H,2-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=BWQGIUMSMGBQHT-PMACEKPBSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347487 SCANS=4460 51.253281 13136.518555 51.255878 115936.796875 56.147881 3061.297119 56.440559 3158.896484 57.068531 2980.951416 57.07085 28141.429688 58.287449 2848.623047 58.99585 6744.693359 61.17239 3131.858398 62.378349 2919.019287 70.06562 12544.880859 70.612953 3229.241455 71.083122 2977.652832 71.086319 35043.359375 72.99501 3325.775391 73.384598 3523.179443 76.022087 15797.56543 76.655327 3112.297607 84.044983 440004.15625 84.049149 8310.99707 85.028816 12467.010742 85.069191 5847.316406 85.101883 29394.572266 86.990547 15411.614258 92.548424 7292.849609 92.554443 7334.94873 98.060463 431244.84375 98.065697 6685.651367 102.055359 23993.041016 105.000839 37707.578125 115.323517 6167.464844 118.981194 3512.082764 122.027161 103540.40625 126.749634 3805.227295 130.049866 1553272.625 130.065399 9970.413086 130.069595 7311.153809 130.523621 3205.221436 131.117081 4297.541504 142.032074 200803.1875 142.048752 5550.605957 148.060516 6368.919434 170.026855 17223.568359 172.097733 5659.123047 188.037415 565835.9375 216.032181 58233.75 228.268326 32556.882812 234.04277 914529.5625 238.215851 4200.415527 253.994751 3903.836182 266.283844 102518.851562 285.196899 3765.015381 294.278687 1004601.5625 299.337891 5076.930176 312.256317 6453.201172 312.289276 60124.636719 332.262207 6574.115723 340.199036 21230.669922 340.215637 16744.59375 340.284149 2871437.75 340.352417 14565.382812 340.36969 21611.982422 346.275909 11334.768555 350.030182 3903.135498 350.933289 4126.136719 358.294586 59494.234375 397.287811 11500.27832 415.298187 200157.171875 443.292114 23298.685547 461.169037 12043.158203 461.303772 2228983.25 461.406097 10369.821289 461.438995 18545.259766 473.645599 4156.160645 END IONS BEGIN IONS TITLE=CCMSLIB00016347488 PEPMASS=390.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C21H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-18(16-23)20(26)21(27)19(25)17-24/h16,18-22,24-27H,2-15,17H2,1H3/t18-,19+,20+,21+/m0/s1 INCHIAUX=IKKNAGUYPMJOON-DOIPELPJSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347488 SCANS=4461 50.539928 4531.43457 54.141911 3575.016846 54.337761 3769.86084 57.070839 33720.296875 58.60051 4013.540039 59.061031 16265.53418 60.045139 7667.055664 61.122601 4309.428223 62.982399 11698.952148 65.578453 4435.329102 69.034187 7206.847656 70.06575 8754.290039 70.817047 4296.716309 71.086243 39441.574219 72.045143 54664.910156 74.060593 18009.425781 81.033623 5258.498535 84.044807 18569.021484 84.399422 5370.050293 85.028839 23984.701172 85.101784 38148.316406 85.88726 5088.652344 86.060493 21963.191406 92.552727 18507.259766 93.075943 10939.540039 96.044724 7680.114746 97.028687 11068.939453 98.060387 33870.238281 99.044357 7311.467285 102.05497 6505.769531 109.028328 7011.489258 114.05542 7227.413086 115.0392 7505.549316 117.069817 27417.804688 126.055077 30697.798828 127.038513 15373.052734 131.117615 10145.910156 140.071045 12627.966797 144.065292 24847.876953 158.081848 28503.289062 162.075943 13312.792969 167.710495 5191.147949 176.09198 31296.566406 218.193329 6917.72998 226.252594 23192.134766 228.268234 94486.578125 240.267776 58488.859375 254.165573 7533.202637 254.283493 15000.905273 264.268524 8731.262695 266.283966 81018.945312 268.261108 24436.253906 270.278656 378477.65625 278.284149 23146.935547 280.261627 8039.116699 282.278687 624374.6875 286.256073 14638.041016 287.259003 80616.414062 290.283142 12008.302734 294.247131 9963.320312 294.2789 155167.15625 296.294006 33487.769531 298.272552 8454.897461 300.289734 9071.842773 306.278809 122011.195312 308.29361 48235.296875 310.272278 14223.461914 312.290558 32667.757812 318.27948 8329.908203 324.289215 39128.90625 326.304504 20946.373047 336.289032 97098.484375 354.254974 11572.075195 354.299591 395515.65625 354.345612 7908.030273 372.124603 8395.62793 372.210724 31715.988281 372.310181 4882276.0 372.407684 33861.003906 373.239197 5564.680664 390.240265 27739.757812 390.321381 903155.3125 390.361786 9990.117188 390.375854 10451.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016347489 PEPMASS=390.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C21H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-18(16-23)20(26)21(27)19(25)17-24/h16,18-22,24-27H,2-15,17H2,1H3/t18-,19+,20+,21+/m0/s1 INCHIAUX=IKKNAGUYPMJOON-DOIPELPJSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347489 SCANS=4462 57.07037 5398.888672 59.929371 1902.456177 64.67881 1974.295288 71.085648 8959.123047 72.045036 14484.84375 74.06041 3864.029053 74.909332 2132.811279 75.026543 3079.679688 76.075951 3425.712891 84.044594 2257.804199 85.028351 7210.356445 85.100922 8160.964355 86.059952 8796.458008 92.548737 3227.477783 92.553459 3829.308838 93.075851 4188.588867 95.287292 2868.327393 96.04435 3055.666992 97.027992 3359.192139 98.059883 6641.594238 114.054779 3076.744385 118.570129 2275.910889 126.05442 6708.101074 127.038116 3893.5 127.763779 2947.784424 140.487 2602.352295 144.064926 5861.461426 158.080841 4478.122559 162.074738 3599.57251 169.044235 2604.571533 176.09111 7867.686523 198.815643 2771.623535 217.948441 2480.342773 226.252518 4106.425781 228.267944 14707.049805 240.267853 15246.629883 254.282974 5144.328125 266.283752 20542.939453 270.27887 91593.734375 278.284149 4852.298828 279.959961 2837.887695 282.278931 164426.640625 294.279236 34554.070312 296.293732 4019.604736 306.27887 32572.457031 308.293701 11923.248047 311.731476 2686.351562 312.289124 7664.85791 324.289215 7759.719238 326.304901 3468.792236 336.29007 18036.021484 354.299591 88990.625 372.310364 1191539.625 372.407257 7345.474121 390.240509 3950.453125 390.320953 102677.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016347490 PEPMASS=346.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C19H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-18(15-17-23)19(21)22/h18,20,23H,2-17H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=IPZJOPHWELPXSV-SFHVURJKSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347490 SCANS=4463 51.158352 5026.351562 51.386379 4398.687988 55.05492 7283.427734 55.632351 5303.751953 56.050419 50711.242188 57.070839 98556.492188 58.065681 10837.227539 58.995579 10542.011719 59.565472 4610.817871 60.576672 5150.45166 67.801407 5842.289551 69.070351 13607.628906 70.065666 14156.077148 71.072563 4860.966309 71.086304 123839.9375 73.011307 42845.265625 75.026482 16220.87793 75.066307 13815.696289 78.297897 5004.305664 78.862602 5034.812012 83.085693 25745.197266 85.101738 96161.40625 85.159157 5598.943848 85.165916 6235.849609 86.567009 16569.865234 86.571823 10747.048828 86.99041 35695.171875 87.140579 6360.598145 90.037773 466905.96875 90.043381 12767.316406 92.033279 8700.428711 92.381851 5449.708008 97.101753 46367.34375 101.005638 10705.164062 102.055443 31075.230469 102.091454 14522.623047 104.053207 181672.09375 105.001053 43292.800781 111.116768 12360.376953 116.070801 8778.801758 118.03228 76315.796875 119.015923 20673.359375 124.432373 5537.249512 136.03244 11659.607422 136.042557 189694.0625 136.395157 6320.686035 154.386902 5107.35791 162.057526 8462.894531 181.749512 6021.047363 185.189758 34237.421875 226.252563 29568.191406 228.268448 98584.453125 242.283966 592334.6875 252.26799 5928.52832 254.284149 99716.726562 255.286896 17665.048828 266.283966 443484.90625 266.314117 6511.543457 274.256104 20361.824219 300.200256 36814.738281 300.215027 20466.945312 300.271637 5931141.0 300.342255 43804.417969 306.266022 6943.879395 312.288757 103268.484375 314.215088 8409.227539 328.267151 84268.953125 343.187073 6509.305176 346.27713 8686833.0 346.346527 46610.878906 346.366638 53867.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016347491 PEPMASS=346.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C19H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-18(15-17-23)19(21)22/h18,20,23H,2-17H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=IPZJOPHWELPXSV-SFHVURJKSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347491 SCANS=4464 50.10799 1759.389038 50.36134 2009.203491 51.526871 2159.086182 57.07077 22024.308594 58.995838 13809.473633 61.011181 3518.72998 69.070381 3195.980225 71.086311 21898.060547 75.026817 2624.992676 76.018692 2195.942871 76.022308 20001.263672 85.101822 21968.431641 86.568069 3207.889893 86.985619 3634.964111 86.990517 44034.902344 90.037781 17419.164062 92.548248 8748.213867 92.554497 6371.60498 105.070763 2636.556152 119.016273 81516.828125 121.088837 4815.383789 128.817856 2508.207031 135.104172 5340.429199 136.042648 12208.010742 136.075592 12258.297852 136.111938 17391.357422 137.428787 2598.23999 142.519287 2779.782471 161.627457 2579.142822 162.091156 41485.269531 176.106903 6363.66748 177.110031 7398.349121 206.152359 3656.754639 226.252472 23056.277344 227.129181 2673.702637 228.244995 5618.740723 228.268417 216280.65625 228.291977 6180.362305 233.177094 51709.972656 234.18605 3981.44458 235.19252 14483.819336 240.268219 26042.347656 247.1884 5438.720703 248.200256 15457.375977 268.299255 10194.012695 274.216797 16156.109375 275.219788 57698.074219 286.25589 427976.4375 286.305847 81881.921875 286.341858 6247.310059 312.289307 31074.730469 328.288116 8455.5 346.276337 947899.6875 346.312897 271451.28125 346.346558 59844.476562 346.39624 4344.205566 346.407898 3361.25415 END IONS BEGIN IONS TITLE=CCMSLIB00016347492 PEPMASS=243.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNN INCHI=InChI=1S/C15H34N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16/h17H,2-16H2,1H3 INCHIAUX=MMYDYZXWKBMROR-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347492 SCANS=4465 57.07074 288404.8125 60.81852 30529.232422 60.82127 12650.817383 71.082497 14733.487305 71.08622 292618.40625 75.70887 9905.710938 83.085892 12778.59375 85.1017 230679.0 92.553528 55748.394531 105.093391 9748.288086 114.343872 13257.052734 117.069878 42785.574219 118.073067 57295.78125 127.855377 10607.15918 133.039719 10175.378906 213.429733 10599.605469 226.252426 27032.736328 243.116852 11585.265625 243.168091 29290.035156 243.210648 56997.574219 243.22699 67548.070312 243.238159 91618.796875 243.279099 13355135.0 243.319443 48839.515625 243.331314 88347.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016347493 PEPMASS=243.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNN INCHI=InChI=1S/C15H34N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-16/h17H,2-16H2,1H3 INCHIAUX=MMYDYZXWKBMROR-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347493 SCANS=4466 54.09285 4644.001953 57.070759 122898.640625 60.818821 5877.720215 66.775192 4460.385742 69.070457 7324.404785 71.086273 116024.75 85.076569 9381.849609 85.101768 98026.671875 92.550987 26876.181641 101.840927 5135.692383 108.761093 6362.007812 114.091507 10916.530273 118.073013 10258.047852 131.117676 13945.104492 134.84967 6052.21875 136.873077 5828.875488 156.977814 6612.109863 184.206161 6115.344238 204.206253 9986.344727 225.23262 19099.833984 226.251694 11923.280273 243.114944 8920.795898 243.211319 13773.40625 243.226273 17964.976562 243.239258 66929.765625 243.244934 35115.265625 243.279236 4909803.0 243.319504 20643.181641 243.331253 30579.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347494 PEPMASS=336.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C21H41N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24(2)18-16-21-19-22-20-23-21/h19-20H,3-18H2,1-2H3,(H,22,23) INCHIAUX=LDSJLYWUNQTWKU-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347494 SCANS=4467 56.050301 546010.75 57.706139 220613.578125 63.53484 223366.5625 68.050148 599816.625 69.253433 257782.234375 73.01136 994805.0625 73.533829 367994.65625 79.468651 241256.65625 84.082253 908219.625 89.673927 334598.125 92.550789 1210078.5 96.069511 455361.625 97.063477 843777.25 97.076462 150006048.0 97.08123 3166066.75 97.086349 774058.0 97.089523 1229273.0 97.104111 437892.25 109.076286 52305168.0 109.091843 374885.25 126.102402 962533.4375 130.065094 1232951.375 145.031509 2323047.5 192.173904 427822.875 240.268219 6263923.5 278.284912 414337.34375 298.43158 310590.78125 334.321014 3241946.5 336.201385 1342979.0 336.252716 3196432.75 336.269012 2301390.5 336.336731 481273312.0 336.403687 3299699.5 336.420471 3759657.0 336.444183 1263042.25 336.468262 536013.625 336.514038 488847.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347495 PEPMASS=336.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C21H41N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-24(2)18-16-21-19-22-20-23-21/h19-20H,3-18H2,1-2H3,(H,22,23) INCHIAUX=LDSJLYWUNQTWKU-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347495 SCANS=4468 56.050282 34566.734375 68.050133 58021.324219 84.082428 64486.660156 84.375153 14714.071289 92.552963 29294.466797 96.064636 16396.669922 96.069687 27024.669922 97.063553 71579.390625 97.076477 10414450.0 97.086884 52764.566406 97.089493 78278.34375 109.060608 25217.802734 109.070709 77298.820312 109.076309 3451268.0 109.271446 14554.275391 126.102867 82084.78125 130.065155 2539203.5 207.095627 38513.117188 207.185822 55304.1875 235.690994 16240.322266 240.248474 11181.405273 240.268326 433757.65625 247.484192 16701.847656 278.284943 35812.476562 334.321228 257072.390625 336.181122 38403.085938 336.228455 71029.015625 336.252777 236533.484375 336.269806 192758.03125 336.336823 32673124.0 336.404205 187514.640625 336.420868 240422.71875 336.445312 78900.304688 336.468719 35199.117188 336.514008 23103.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016347496 PEPMASS=380.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C22H41N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21(22(26)27)17-20-18-23-19-25(20)2/h18-19,21,24H,3-17H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=SMAZWWLPXYWCRA-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347496 SCANS=4469 52.418812 55570.304688 53.789001 52333.84375 56.050362 62279.421875 58.611889 50086.890625 68.049927 59495.125 75.878807 59979.113281 83.060997 2836491.0 84.082603 77871.273438 88.039574 64030.738281 91.831032 61002.664062 92.549019 166241.140625 92.555183 122837.679688 95.060806 150773.140625 95.080063 93470.359375 95.392952 59451.8125 96.06398 115010.945312 96.068657 4787819.0 97.076469 8596587.0 99.092278 73428.96875 108.03492 52929.320312 109.076317 13401346.0 110.064468 107659.820312 110.071564 1408317.25 119.665131 52865.109375 123.05526 91292.351562 124.087029 8454413.0 125.071091 494199.15625 125.080681 111044.9375 125.094841 5942341.0 126.093323 122676.492188 126.102592 2624659.0 135.054626 70144.429688 141.065887 273717.75 153.065659 3960468.0 198.439041 57047.761719 240.268494 116167.648438 254.284302 492891.96875 278.283142 168336.4375 295.310699 203657.703125 305.295288 99812.867188 319.309448 91625.617188 336.253174 298887.65625 336.270233 254334.59375 336.336761 40424716.0 336.420593 250691.03125 362.315857 916313.0625 380.225647 350262.75 380.248413 247642.078125 380.326569 54219468.0 380.428497 316520.96875 380.455597 142402.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347497 PEPMASS=380.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C22H41N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-21(22(26)27)17-20-18-23-19-25(20)2/h18-19,21,24H,3-17H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=SMAZWWLPXYWCRA-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347497 SCANS=4470 53.43977 18415.251953 74.229492 18761.876953 80.196602 19390.970703 83.056068 39636.433594 83.060982 600462.125 87.11853 24072.798828 92.552658 26619.628906 95.060944 33554.875 95.079597 35978.671875 96.063477 27640.160156 96.068626 985891.125 96.074966 29899.339844 97.067253 32202.279297 97.076462 1964567.5 97.737923 20589.957031 99.091873 22119.544922 109.076309 3033444.25 110.071541 272725.8125 113.112251 23994.238281 124.087029 2188123.75 125.070686 128087.890625 125.094788 1269040.875 126.102547 632425.5 130.300125 21660.251953 141.065536 73975.828125 153.065659 956353.875 167.115051 23531.505859 176.782516 24348.429688 179.70134 26365.740234 242.653809 25281.050781 254.284622 108920.242188 278.284943 46718.160156 295.310974 55278.445312 305.294891 35411.324219 336.3367 10394815.0 336.443939 33528.0625 362.315674 224262.921875 380.225555 86184.929688 380.247406 97439.59375 380.326538 15552326.0 380.426208 111095.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016347498 PEPMASS=302.287 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCSC INCHI=InChI=1S/C18H39NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-18-20-2/h19H,3-18H2,1-2H3 INCHIAUX=SDUMTKRCWYAHJD-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347498 SCANS=4471 50.695099 17901.419922 57.070709 38173.804688 60.003761 25451.785156 61.011501 159675.21875 62.227322 18146.962891 69.354881 19812.330078 71.086212 60035.035156 75.018288 70293.929688 75.027008 9883633.0 83.210457 21217.734375 85.101768 47173.953125 92.551537 193262.109375 99.992439 22886.160156 181.368362 23383.210938 242.28389 2451359.25 254.284668 183312.984375 268.300293 87183.835938 274.255707 44209.472656 302.257996 140061.6875 302.28714 6606112.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347499 PEPMASS=341.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C21H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20-23-21(2)24/h22H,3-20H2,1-2H3,(H,23,24) INCHIAUX=FPGFBCMSZOUABT-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347499 SCANS=4472 56.421452 5832.185547 60.045139 13515.329102 70.577606 5988.318848 71.086159 6775.319336 72.045113 103803.96875 72.077759 13446.570312 72.081528 191285.203125 82.688263 6317.797852 85.075249 6406.161133 85.336372 14315.563477 92.551498 8317.618164 114.091591 1673677.25 131.117676 19200.015625 193.754181 6110.865234 198.221588 113475.085938 228.268356 60641.957031 240.267181 8795.391602 243.280441 7335.662109 270.31488 8430.143555 282.315247 940150.1875 295.320007 58255.820312 324.32605 69228.21875 341.242157 14676.040039 341.265961 50177.027344 341.283447 38685.863281 341.352325 7281604.0 341.421021 35127.574219 341.438446 53853.34375 341.486328 11202.522461 END IONS BEGIN IONS TITLE=CCMSLIB00016347500 PEPMASS=341.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C21H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-17-20-23-21(2)24/h22H,3-20H2,1-2H3,(H,23,24) INCHIAUX=FPGFBCMSZOUABT-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347500 SCANS=4473 50.154091 4786.057129 50.651939 3896.586914 53.04842 4532.196777 57.070869 7315.861816 60.045189 15242.805664 65.179321 4879.250488 71.086357 15148.130859 72.041206 9428.728516 72.045143 206332.40625 72.081512 351491.6875 72.084961 6096.069336 79.231613 5158.960938 84.081772 6651.499023 85.10183 14657.146484 85.336113 24912.566406 92.550461 9053.001953 98.096588 8115.358398 114.074989 21858.583984 114.078232 16016.951172 114.09156 3268806.5 114.104767 20661.375 114.108109 27560.515625 125.666946 5160.600586 131.117828 17838.326172 138.58638 5000.370605 143.11972 5197.241699 194.39328 6890.261719 198.221207 10566.227539 228.268021 133423.59375 240.268631 46136.839844 257.983978 6285.201172 270.27713 8870.887695 280.298584 15195.973633 282.315155 1647568.0 294.315369 26655.287109 295.283539 11012.723633 295.318573 397958.6875 295.353851 8728.416016 299.342102 7569.992676 324.326111 105669.632812 341.193787 11312.349609 341.240326 25858.019531 341.265076 90432.085938 341.352509 12568533.0 341.420654 60540.347656 341.438599 98145.992188 341.462433 31874.291016 341.486877 14943.230469 341.514771 7020.327148 341.532715 10583.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016347501 PEPMASS=286.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C18H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20/h19-20H,2-18H2,1H3 INCHIAUX=MGMMZFVMRXNGAN-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347501 SCANS=4474 51.194759 27918.470703 55.05521 62162.183594 57.068439 54838.660156 57.070839 323124.0625 57.073231 48373.371094 58.06332 42553.09375 58.065948 589595.125 58.995811 60535.460938 61.01133 28015.484375 65.038399 29193.65625 67.055008 203057.375 69.070633 320007.5625 71.086288 454805.5 71.575958 253983.671875 72.081268 144611.5625 73.420914 30732.533203 74.374268 32414.376953 75.023277 33683.386719 75.026993 499800.5 76.07196 38049.949219 76.076378 1292907.5 81.070503 567801.625 83.081734 42307.261719 83.086082 314065.1875 85.101753 334978.625 87.026802 436119.34375 87.60096 31874.75 88.072037 32731.414062 88.077011 53249.269531 92.54744 76744.453125 92.553726 214838.109375 95.080223 61975.558594 95.085953 878828.0 95.41243 29851.511719 97.101677 202431.8125 101.042313 1237712.5 103.582008 32914.875 109.09417 39988.992188 109.101486 628476.5625 111.116814 160017.671875 115.057426 62945.066406 119.816811 32922.503906 123.116943 274404.15625 125.13192 63502.636719 133.270309 34214.101562 137.13237 149568.015625 138.41925 37973.171875 151.147751 92931.078125 226.252457 1159567.5 228.268723 111553.273438 240.269257 450960.84375 241.197784 63939.753906 243.280746 54889.425781 244.28186 302537.3125 268.299469 3760588.75 269.229462 6449758.0 286.187103 121652.070312 286.257141 3365224.5 286.309967 135321760.0 286.362091 777654.6875 286.376129 798585.8125 286.395874 359597.9375 286.414398 167872.09375 286.452545 72466.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016347502 PEPMASS=286.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C18H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20/h19-20H,2-18H2,1H3 INCHIAUX=MGMMZFVMRXNGAN-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347502 SCANS=4475 57.070969 6841.912109 58.066029 158469.359375 58.06897 5937.998535 58.074261 3448.737305 59.063068 4027.885498 59.069401 31597.054688 67.054787 5506.029297 67.324707 7198.998047 69.070541 6417.17627 70.06646 5480.721191 71.086258 11183.950195 71.580978 9113.589844 72.081558 34214.1875 73.084717 8055.357422 75.026894 11603.234375 76.076263 14720.616211 81.070427 13795.722656 83.086143 9865.06543 85.101669 4703.847168 87.026848 7448.138184 92.553619 8747.125977 95.080879 3740.444336 95.086014 21190.478516 97.101387 4880.069336 101.042297 28475.445312 107.530052 3991.827148 109.101257 9902.873047 123.116814 4520.687988 124.40184 4310.755371 226.253494 26946.896484 228.268295 7477.203125 229.272125 39033.113281 240.269196 23325.917969 241.271774 97770.84375 244.282425 5214.257324 268.272278 7735.337891 268.299652 108526.390625 269.177826 3663.850098 269.186401 3664.917725 269.209045 3398.125244 269.230469 113400.953125 269.25473 11454.662109 269.302979 4135421.25 269.362976 28175.478516 269.379913 9329.583008 286.225006 12698.313477 286.25824 77837.039062 286.331757 4206006.0 286.396027 30536.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016347503 PEPMASS=299.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C19H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-21-19-16-14-17-20/h21H,2-20H2,1H3 INCHIAUX=YFMDWIXPUUMBOO-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347503 SCANS=4476 52.090759 48705.578125 57.070919 82794.242188 58.06609 56692.578125 64.4198 51889.828125 68.870773 54044.773438 69.649498 60206.886719 70.577629 93984.015625 71.086403 67786.109375 72.08152 24358786.0 72.089783 167176.65625 81.020332 53726.113281 84.082367 73755.492188 92.552437 101428.0 101.911957 59846.230469 112.097458 55157.847656 148.262634 51588.859375 212.137466 61704.484375 228.268463 863650.25 243.8237 60318.121094 254.28566 77849.507812 268.300415 170671.796875 282.250671 336732.53125 282.315247 55782900.0 282.365448 201985.359375 282.380524 376807.21875 299.341675 20871588.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347504 PEPMASS=372.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C21H41NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21(23)24)19-25-18-4-2/h4,20,22H,2-3,5-19H2,1H3,(H,23,24)/t20-/m0/s1 INCHIAUX=RGQASKGELBAJDD-FQEVSTJZSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347504 SCANS=4477 50.655029 1835.516235 51.43541 1877.466309 57.961411 2067.762695 58.995861 3878.109375 62.68082 2384.579834 63.76606 2015.883667 73.011391 346475.96875 78.384743 2687.459717 85.10128 2721.12085 86.990517 3059.081787 92.550331 9860.856445 92.555779 2958.235107 97.07634 22334.603516 98.87233 2593.864014 99.026489 4787.180176 109.076309 35482.882812 114.092072 2539.108887 126.102203 5729.395996 130.06514 29501.275391 131.11705 2993.737549 145.031723 894002.375 228.268463 34669.753906 232.948456 3294.69873 240.268372 6425.398926 243.279922 10226.893555 255.279022 86927.773438 268.299133 5386.014648 274.255646 18364.400391 284.240295 38367.742188 286.256104 6612.288574 288.270905 4566.242676 297.260498 3139.380859 298.273224 24533.816406 326.28891 3456.131104 330.24588 23394.849609 331.249634 15212.785156 333.264404 5316.557617 334.321198 88930.242188 336.328552 8092.318359 372.293396 480313.375 372.368927 11642.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016347505 PEPMASS=372.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C21H41NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21(23)24)19-25-18-4-2/h4,20,22H,2-3,5-19H2,1H3,(H,23,24)/t20-/m0/s1 INCHIAUX=RGQASKGELBAJDD-FQEVSTJZSA-N PUBMED=Pentadecanal_Amine_batch5_P5_C1.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347505 SCANS=4478 54.257881 5527.71875 58.99612 5973.091797 64.500816 5642.07666 70.065842 6972.641113 71.086182 10883.641602 71.781563 7141.48877 73.011391 1662278.75 84.634239 6355.908691 84.984627 6084.336914 86.990662 20213.46875 88.040154 7353.804688 92.549271 14993.066406 92.554268 8698.486328 97.791313 5955.387695 99.026466 21062.503906 103.834686 6138.017578 109.076408 10080.162109 124.782173 6988.721191 130.065399 39054.59375 145.008392 30189.728516 145.013474 38786.882812 145.022842 79667.882812 145.031723 4558294.5 145.056 27174.269531 145.076233 10786.821289 202.251068 7409.664551 226.25325 21358.765625 228.268326 152333.078125 240.26767 35661.878906 243.278091 8428.576172 252.268112 11320.805664 255.278824 124755.289062 284.23996 190648.453125 286.256531 29318.324219 288.272888 18085.082031 298.273529 121829.234375 308.461639 8025.88916 330.245544 117122.640625 331.250061 24715.214844 334.321503 18315.291016 350.270874 8086.348633 372.292816 1813066.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347506 PEPMASS=281.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1c[nH]c2ccccc12)c1ccccc1 INCHI=InChI=1S/C17H16N2O2/c20-17(21)16(12-6-2-1-3-7-12)19-11-13-10-18-15-9-5-4-8-14(13)15/h1-10,16,18-19H,11H2,(H,20,21) INCHIAUX=MIGOMJBOTZZGDN-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347506 SCANS=4479 50.016171 14036.392578 51.023918 24314.210938 51.820961 7921.172363 52.01939 12274.635742 63.02396 15098.182617 66.51635 10230.793945 74.060364 11450.107422 77.039543 113778.359375 84.843002 10832.785156 92.554428 26642.970703 93.070053 15636.723633 95.049553 65788.273438 98.060966 23352.117188 102.047012 33626.179688 102.055382 16653.914062 103.054466 155358.15625 105.045303 27404.666016 117.065903 38679.476562 118.065887 14686.900391 121.06498 1182934.125 128.050049 28864.841797 129.057663 31028.083984 129.35466 33744.195312 130.021393 37735.976562 130.03302 83077.414062 130.044571 318118.96875 130.049377 276087.90625 130.065155 50226916.0 130.081268 261820.71875 130.085312 333546.9375 130.091537 128159.078125 130.103439 68636.273438 130.781555 36809.828125 131.067963 22322.080078 131.660751 14081.100586 135.043701 65101.488281 144.065125 64808.578125 146.059296 68663.867188 152.070755 60244.867188 161.091721 119869.804688 164.070465 162990.84375 219.148468 16812.134766 235.146179 26697.353516 237.102951 17415.185547 237.122879 81352.273438 263.139374 18239.087891 264.101257 50894.527344 281.104156 17192.648438 281.149384 1244308.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347507 PEPMASS=320.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3c[nH]c4ccccc34)c2c1 INCHI=InChI=1S/C20H21N3O/c1-24-16-6-7-20-18(10-16)14(12-22-20)8-9-21-11-15-13-23-19-5-3-2-4-17(15)19/h2-7,10,12-13,21-23H,8-9,11H2,1H3 INCHIAUX=RRWSHAMNKJKMFV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347507 SCANS=4480 59.456829 34598.097656 61.144539 28688.568359 62.138008 31855.105469 64.735573 26430.513672 75.786034 52151.402344 77.039398 54142.285156 92.550377 104709.273438 95.133087 34455.453125 105.804314 29859.140625 117.069778 116422.679688 122.873283 31520.429688 129.069748 51576.160156 130.065063 16386963.0 130.084946 128215.546875 131.072769 70212.640625 143.072784 67117.625 144.056854 37752.722656 144.080704 881834.25 144.091385 25947.179688 154.065033 57068.144531 155.072601 140722.1875 156.080719 1170220.25 158.095978 96609.1875 159.067688 169838.5625 159.079575 54234.078125 160.075439 4868323.5 160.826172 36290.136719 171.066925 77766.648438 172.075562 504259.15625 174.050156 60429.53125 174.059555 186300.203125 174.066757 130975.359375 174.09111 31108200.0 174.122513 208024.375 174.130676 93670.265625 175.097351 83824.34375 176.106735 187946.03125 183.560379 34401.882812 186.091064 6505082.5 191.117584 5893425.0 191.153122 226631.765625 203.117584 3187344.0 271.122925 188221.296875 272.129944 184951.734375 273.1008 108577.171875 287.117493 128995.054688 288.125275 671804.625 301.13382 122537.1875 303.076752 182752.484375 303.090363 117853.234375 303.14856 26967244.0 303.205292 182834.421875 303.220032 209414.296875 320.140869 61818.53125 320.174896 223637.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016347508 PEPMASS=320.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3c[nH]c4ccccc34)c2c1 INCHI=InChI=1S/C20H21N3O/c1-24-16-6-7-20-18(10-16)14(12-22-20)8-9-21-11-15-13-23-19-5-3-2-4-17(15)19/h2-7,10,12-13,21-23H,8-9,11H2,1H3 INCHIAUX=RRWSHAMNKJKMFV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347508 SCANS=4481 59.312679 40490.734375 63.793121 40808.683594 66.137604 37966.574219 67.5858 43434.957031 71.580132 41498.367188 80.775063 49575.667969 92.551567 171448.203125 107.450943 56659.914062 109.922081 48158.679688 113.55793 39835.027344 115.054642 60266.109375 130.044739 162243.5 130.049469 114150.960938 130.065094 24108878.0 130.085114 147243.234375 131.072769 117728.664062 132.080444 68504.601562 143.072906 195302.921875 144.080734 301048.3125 144.097107 62335.226562 148.07518 68813.367188 155.073364 113950.8125 156.081055 405584.75 159.068024 496956.15625 160.063904 47718.042969 160.075546 1661508.625 162.091675 66460.898438 172.076233 224931.078125 174.041626 102979.695312 174.059647 515077.4375 174.066925 331589.65625 174.091171 69430744.0 174.122665 374817.90625 174.14949 88605.5625 176.106079 120735.273438 186.091156 2510294.75 191.117645 8778623.0 199.185883 47272.5 203.117752 1332195.75 228.310547 60592.378906 288.125 281511.34375 303.148651 8428830.0 320.173645 60168.53125 320.211853 63786.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016347509 PEPMASS=320.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3c[nH]c4ccccc34)c2c1 INCHI=InChI=1S/C20H21N3O/c1-24-16-6-7-20-18(10-16)14(12-22-20)8-9-21-11-15-13-23-19-5-3-2-4-17(15)19/h2-7,10,12-13,21-23H,8-9,11H2,1H3 INCHIAUX=RRWSHAMNKJKMFV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347509 SCANS=4482 51.249069 98667.929688 51.28326 88366.09375 68.651848 114506.132812 92.551422 659517.25 100.706284 111063.203125 130.065094 32877422.0 130.085236 196085.59375 131.072998 220478.796875 143.072296 189301.171875 144.080276 325694.0 151.148132 110826.09375 156.080704 555636.4375 159.067383 569100.0 160.075577 1915204.75 162.090164 126933.585938 172.075302 343391.375 174.091156 95669680.0 174.122299 712881.0625 176.106949 257468.46875 186.091049 2991940.75 191.11763 11534614.0 191.135605 194670.515625 198.001053 121509.632812 203.117722 1597394.375 229.425461 124328.59375 258.570709 151232.140625 271.285065 116878.625 274.211578 120600.195312 288.124237 286276.5 303.113464 319436.71875 303.14859 9822408.0 303.175964 164097.90625 303.184174 231971.390625 328.671082 124010.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016347510 PEPMASS=320.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3c[nH]c4ccccc34)c2c1 INCHI=InChI=1S/C20H21N3O/c1-24-16-6-7-20-18(10-16)14(12-22-20)8-9-21-11-15-13-23-19-5-3-2-4-17(15)19/h2-7,10,12-13,21-23H,8-9,11H2,1H3 INCHIAUX=RRWSHAMNKJKMFV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:5084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347510 SCANS=4483 50.568272 1997.368164 59.014771 1640.392944 60.44997 1813.14563 61.53904 1752.567871 61.799381 1852.284668 68.790817 1784.682617 70.242477 1758.192627 80.476891 1971.93103 83.055489 1931.168579 92.549721 2164.3396 93.633537 2449.695801 101.596062 2031.803345 107.114464 2440.45459 120.09716 2099.639893 126.120491 2360.898682 130.065155 72927.914062 148.112564 3273.533447 160.075516 4677.244629 174.091202 203748.046875 174.103561 4453.436035 186.09111 8577.166992 191.117935 27825.994141 203.117157 2833.601562 241.615082 2385.484619 273.853882 2392.204102 303.14917 19951.128906 320.213654 2673.862793 320.257996 4965.713867 320.294739 7068.392578 END IONS BEGIN IONS TITLE=CCMSLIB00016347511 PEPMASS=260.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H21N5/c15-14(16)18-8-4-3-7-17-9-11-10-19-13-6-2-1-5-12(11)13/h1-2,5-6,10,17,19H,3-4,7-9H2,(H4,15,16,18) INCHIAUX=PDRUOJSVQXEGCM-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347511 SCANS=4484 60.05645 4849168.5 68.517647 86495.375 72.08149 8447853.0 72.085693 169560.484375 92.550888 283472.21875 97.076561 477824.09375 103.05471 90551.664062 114.102814 14558834.0 130.06514 40422768.0 130.085007 270763.375 130.403809 94235.359375 131.097198 181958.609375 131.108521 831592.0 131.112808 624499.875 131.129105 113407248.0 131.145493 670530.6875 131.14946 831670.125 131.155548 267340.78125 131.172836 142978.703125 131.859436 87025.257812 143.12886 196165.234375 260.186584 9140936.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347512 PEPMASS=260.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H21N5/c15-7-3-4-8-17-14(16)19-10-11-9-18-13-6-2-1-5-12(11)13/h1-2,5-6,9,18H,3-4,7-8,10,15H2,(H3,16,17,19) INCHIAUX=PEWCYSMBMBTISI-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347512 SCANS=4485 60.05645 4849168.5 68.517647 86495.375 72.08149 8447853.0 72.085693 169560.484375 92.550888 283472.21875 97.076561 477824.09375 103.05471 90551.664062 114.102814 14558834.0 130.06514 40422768.0 130.085007 270763.375 130.403809 94235.359375 131.097198 181958.609375 131.108521 831592.0 131.112808 624499.875 131.129105 113407248.0 131.145493 670530.6875 131.14946 831670.125 131.155548 267340.78125 131.172836 142978.703125 131.859436 87025.257812 143.12886 196165.234375 260.186584 9140936.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347513 PEPMASS=306.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1c[nH]c2ccccc12)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H19N5O3/c15-11(13(20)21)5-6-22-19-14(16)18-8-9-7-17-12-4-2-1-3-10(9)12/h1-4,7,11,17H,5-6,8,15H2,(H,20,21)(H3,16,18,19)/t11-/m0/s1 INCHIAUX=SICCCMUAJFWQSB-NSHDSACASA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347513 SCANS=4486 50.323479 17382.416016 56.050442 40912.011719 58.04105 50299.085938 58.196251 16323.479492 63.107731 17217.308594 70.312714 17536.996094 72.045052 297054.59375 74.024399 43736.972656 74.060867 61393.875 75.044212 18178.251953 76.051208 2427682.25 76.05751 28459.142578 78.396141 16943.158203 84.044617 20880.095703 90.999298 20758.378906 92.548553 45191.621094 92.554466 49980.640625 93.547203 15523.544922 98.899399 17056.980469 102.055283 318840.46875 103.649673 20826.501953 110.558411 25163.480469 114.066437 171111.671875 116.081932 61999.101562 117.066628 28476.009766 118.050011 1922815.5 120.065582 315328.125 130.065094 3259997.5 131.092697 505985.71875 132.076935 55180.242188 135.076874 137251.484375 153.140945 21902.234375 159.087463 1118475.875 160.071487 7749796.5 160.098938 47625.992188 177.056839 62116.417969 177.065872 192935.25 177.072372 159596.578125 177.098022 27641926.0 177.123657 161903.09375 177.130157 221437.234375 177.139297 69586.90625 177.157761 31755.189453 190.723679 20986.976562 220.255417 26565.625 267.893677 22204.048828 289.13327 24642.574219 END IONS BEGIN IONS TITLE=CCMSLIB00016347514 PEPMASS=328.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1c[nH]c2ccccc12)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H19N5O3/c15-11(13(20)21)5-6-22-19-14(16)18-8-9-7-17-12-4-2-1-3-10(9)12/h1-4,7,11,17H,5-6,8,15H2,(H,20,21)(H3,16,18,19)/t11-/m0/s1 INCHIAUX=SICCCMUAJFWQSB-NSHDSACASA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347514 SCANS=4487 62.98233 15689.993164 68.247551 2864.833496 68.647346 3148.803955 68.907692 3227.757324 75.525551 3337.278076 92.552757 6826.245117 98.026932 4019.373047 98.032883 59565.683594 110.021248 10215.549805 124.037003 47032.195312 130.065094 98096.460938 131.06871 34636.839844 134.032486 22339.191406 134.041031 3695.216309 137.05896 4167.846191 139.047638 67271.242188 140.031677 122041.484375 148.034393 69718.695312 152.042999 29373.441406 167.089905 8680.353516 181.069351 210304.890625 182.053528 448081.21875 192.034805 4718.902344 192.060532 197679.40625 196.0345 84335.132812 197.037872 241621.96875 197.056656 6525.025879 198.040695 5513.788574 199.031189 4129.083984 199.079987 2541092.0 211.080292 5525.789062 252.51329 3787.396973 328.137482 82130.804688 328.226318 13265.446289 END IONS BEGIN IONS TITLE=CCMSLIB00016347515 PEPMASS=306.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N5O3/c15-14(16)19-22-6-5-12(13(20)21)18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7,12,17-18H,5-6,8H2,(H,20,21)(H4,15,16,19)/t12-/m0/s1 INCHIAUX=UXLPVFBUSNTKBY-LBPRGKRZSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347515 SCANS=4488 50.323479 17382.416016 56.050442 40912.011719 58.04105 50299.085938 58.196251 16323.479492 63.107731 17217.308594 70.312714 17536.996094 72.045052 297054.59375 74.024399 43736.972656 74.060867 61393.875 75.044212 18178.251953 76.051208 2427682.25 76.05751 28459.142578 78.396141 16943.158203 84.044617 20880.095703 90.999298 20758.378906 92.548553 45191.621094 92.554466 49980.640625 93.547203 15523.544922 98.899399 17056.980469 102.055283 318840.46875 103.649673 20826.501953 110.558411 25163.480469 114.066437 171111.671875 116.081932 61999.101562 117.066628 28476.009766 118.050011 1922815.5 120.065582 315328.125 130.065094 3259997.5 131.092697 505985.71875 132.076935 55180.242188 135.076874 137251.484375 153.140945 21902.234375 159.087463 1118475.875 160.071487 7749796.5 160.098938 47625.992188 177.056839 62116.417969 177.065872 192935.25 177.072372 159596.578125 177.098022 27641926.0 177.123657 161903.09375 177.130157 221437.234375 177.139297 69586.90625 177.157761 31755.189453 190.723679 20986.976562 220.255417 26565.625 267.893677 22204.048828 289.13327 24642.574219 END IONS BEGIN IONS TITLE=CCMSLIB00016347516 PEPMASS=328.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N5O3/c15-14(16)19-22-6-5-12(13(20)21)18-8-9-7-17-11-4-2-1-3-10(9)11/h1-4,7,12,17-18H,5-6,8H2,(H,20,21)(H4,15,16,19)/t12-/m0/s1 INCHIAUX=UXLPVFBUSNTKBY-LBPRGKRZSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347516 SCANS=4489 62.98233 15689.993164 68.247551 2864.833496 68.647346 3148.803955 68.907692 3227.757324 75.525551 3337.278076 92.552757 6826.245117 98.026932 4019.373047 98.032883 59565.683594 110.021248 10215.549805 124.037003 47032.195312 130.065094 98096.460938 131.06871 34636.839844 134.032486 22339.191406 134.041031 3695.216309 137.05896 4167.846191 139.047638 67271.242188 140.031677 122041.484375 148.034393 69718.695312 152.042999 29373.441406 167.089905 8680.353516 181.069351 210304.890625 182.053528 448081.21875 192.034805 4718.902344 192.060532 197679.40625 196.0345 84335.132812 197.037872 241621.96875 197.056656 6525.025879 198.040695 5513.788574 199.031189 4129.083984 199.079987 2541092.0 211.080292 5525.789062 252.51329 3787.396973 328.137482 82130.804688 328.226318 13265.446289 END IONS BEGIN IONS TITLE=CCMSLIB00016347517 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2c[nH]c3ccccc23)cc1O INCHI=InChI=1S/C17H18N2O2/c20-16-6-5-12(9-17(16)21)7-8-18-10-13-11-19-15-4-2-1-3-14(13)15/h1-6,9,11,18-21H,7-8,10H2 INCHIAUX=MGXLHWSLBHZMKA-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347517 SCANS=4490 50.61953 33666.308594 53.566429 36215.9375 58.37402 35098.316406 63.100101 34937.699219 74.052727 40640.277344 77.035797 44345.316406 77.039642 157700.6875 77.12606 34790.765625 91.054916 132094.0 92.551933 152939.09375 102.075493 40031.925781 103.05407 75920.265625 119.049149 42889.292969 129.057709 97610.875 130.033279 90949.078125 130.044739 403628.78125 130.049377 304812.40625 130.06514 65937788.0 130.085403 461483.3125 130.091156 158379.578125 130.103226 93931.929688 130.783157 54351.875 131.068436 138066.0 132.071732 47456.679688 137.059601 11468759.0 154.08609 7960771.5 154.133636 310664.875 154.144913 44591.105469 181.060471 238649.09375 227.065582 68097.132812 283.126648 41900.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016347518 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O2/c16-13(17)6-3-7-14-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,9,14-15H,3,6-8H2,(H,16,17) INCHIAUX=OEWUSXSEIZVJHN-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347518 SCANS=4491 53.267139 4387.030273 59.660591 5520.963867 65.859016 5821.022949 69.034157 20472.220703 77.039322 14517.311523 86.060577 246182.796875 87.044571 723543.0625 88.18148 6615.872559 92.547592 9875.15332 92.553833 33703.707031 95.077591 5721.145996 101.48674 7546.446289 103.054787 7539.682129 104.056396 29007.386719 104.059769 21643.056641 104.070923 4517656.0 104.085426 31429.986328 105.070007 7578.581055 122.096497 14607.910156 129.057495 8399.966797 130.022812 11715.360352 130.033325 15107.287109 130.03891 22753.988281 130.044754 71954.59375 130.049362 55295.832031 130.065094 10883217.0 130.081207 60898.753906 130.085449 72294.054688 130.091156 27415.486328 130.096802 9238.750977 130.102158 12268.286133 130.109573 8176.07959 130.112625 6487.376465 137.542267 6385.302246 144.080597 9257.34375 160.070969 7685.214844 171.660767 6884.696289 174.090958 106045.953125 175.09465 353818.0 192.121307 9276.791016 233.12767 7248.796387 END IONS BEGIN IONS TITLE=CCMSLIB00016347519 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O2/c16-13(17)6-3-7-14-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,9,14-15H,3,6-8H2,(H,16,17) INCHIAUX=OEWUSXSEIZVJHN-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347519 SCANS=4492 50.901588 2483.149902 54.100769 2236.756836 55.44976 2451.97168 64.131409 2904.850342 68.347122 2402.348877 69.034187 5099.95752 74.471764 2677.602051 77.039711 6468.367188 78.679367 2556.019531 85.119003 3055.711182 86.06057 43864.078125 87.044601 128777.898438 87.050072 3948.850342 92.548561 3115.527344 92.553581 2662.69165 94.146378 2579.016602 102.055069 6887.199219 103.055206 3802.624512 104.070953 855535.8125 104.085327 4543.837891 116.0578 4573.95459 117.069901 8114.521973 118.065964 3386.904297 118.073402 14431.044922 130.065125 2247069.5 130.085388 17663.462891 131.070236 10580.652344 132.076599 14987.734375 143.072159 15058.268555 144.075851 39507.644531 145.084122 11345.987305 147.079865 3935.075439 147.099945 4526.952637 148.08429 5450.30127 149.079575 2764.686035 159.067627 52793.179688 160.071075 173758.96875 162.054581 12310.485352 162.091232 5732.873535 163.09436 7016.651855 173.070953 3700.144775 174.091248 1576423.875 174.122635 10372.105469 175.029053 5960.571777 175.033783 4308.724609 175.045029 6311.890137 175.053467 12243.84082 175.06279 32994.121094 175.094604 6332019.0 175.119614 44912.257812 175.126083 52058.949219 175.134827 16937.644531 175.143936 8611.230469 175.152481 5651.858398 175.164215 5150.694336 175.394592 3108.998291 187.087082 18000.550781 188.070435 24621.894531 191.11795 26584.386719 192.121155 145379.34375 205.095764 13268.737305 233.091064 5299.827148 249.955704 2868.67334 END IONS BEGIN IONS TITLE=CCMSLIB00016347520 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O2/c16-13(17)6-3-7-14-8-10-9-15-12-5-2-1-4-11(10)12/h1-2,4-5,9,14-15H,3,6-8H2,(H,16,17) INCHIAUX=OEWUSXSEIZVJHN-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347520 SCANS=4493 51.024139 11239.957031 58.066029 7054.058594 69.034149 30424.367188 72.081451 34166.066406 77.039513 25099.818359 85.093803 12167.216797 86.06057 340164.03125 86.096771 37978.238281 87.044594 946707.75 87.743652 7521.5625 92.549561 19412.375 95.077873 32418.382812 102.055061 16595.205078 104.052109 14361.34375 104.070938 5993454.0 104.085381 46132.695312 105.069908 62428.421875 112.104683 15962.270508 122.09626 46483.644531 129.057236 9149.181641 130.021606 15618.148438 130.044662 83089.515625 130.049286 58489.777344 130.065125 14327289.0 130.08107 94336.382812 130.085297 109777.804688 130.091202 32900.113281 130.103027 18227.921875 146.059723 15738.676758 148.075806 21128.587891 148.111923 173792.0625 159.067703 14456.242188 160.075577 249207.015625 161.046082 10493.086914 162.091171 44377.917969 174.091171 564450.1875 175.09462 809250.0 175.110855 16222.22168 188.070267 16958.332031 189.655762 8424.697266 191.689407 7502.349121 192.121094 21219.349609 233.14183 11834.632812 233.163712 70320.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347521 PEPMASS=241.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CNCCc3c[nH]cn3)c[nH]c2c1 INCHI=InChI=1S/C14H16N4/c1-2-4-14-13(3-1)11(8-17-14)7-15-6-5-12-9-16-10-18-12/h1-4,8-10,15,17H,5-7H2,(H,16,18) INCHIAUX=FWRAVVCIXVWAEE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347521 SCANS=4494 63.247929 197442.96875 68.050148 173675.921875 83.060883 1435001.125 85.367416 197040.75 88.92144 227137.3125 92.552673 472087.15625 95.060822 24664146.0 96.976501 222214.015625 112.053047 392348.96875 112.061523 414727.875 112.07074 1960588.875 112.087196 285269184.0 112.10318 1839878.75 112.108337 792660.25 124.087067 1203438.0 130.044525 681331.4375 130.065125 97524312.0 130.08493 625834.75 139.459122 224368.109375 241.143555 862042.125 260.66156 249257.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347522 PEPMASS=241.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CNCCc3c[nH]cn3)c[nH]c2c1 INCHI=InChI=1S/C14H16N4/c1-2-4-14-13(3-1)11(8-17-14)7-15-6-5-12-9-16-10-18-12/h1-4,8-10,15,17H,5-7H2,(H,16,18) INCHIAUX=FWRAVVCIXVWAEE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347522 SCANS=4495 53.385731 91360.960938 59.249199 138047.46875 68.050117 92004.898438 71.490059 100961.007812 75.101677 108715.25 83.060913 748912.125 92.548973 286154.84375 92.554993 161138.046875 94.793961 132261.6875 95.056038 149168.75 95.060806 9476659.0 95.069794 150936.921875 97.279243 113329.265625 104.992447 148635.0 112.070892 746229.875 112.087173 103524768.0 112.103607 582316.875 120.970367 119544.476562 124.087219 462609.125 130.065094 38254336.0 130.085251 166139.6875 148.545502 112232.90625 241.143784 336511.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347523 PEPMASS=241.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CNCCc3c[nH]cn3)c[nH]c2c1 INCHI=InChI=1S/C14H16N4/c1-2-4-14-13(3-1)11(8-17-14)7-15-6-5-12-9-16-10-18-12/h1-4,8-10,15,17H,5-7H2,(H,16,18) INCHIAUX=FWRAVVCIXVWAEE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347523 SCANS=4496 53.9445 27835.886719 72.804649 33666.320312 76.879387 31193.232422 82.052818 64210.035156 83.06089 284363.0 90.977074 36085.621094 95.060822 4192230.25 112.0709 265429.0 112.074631 209274.453125 112.087189 41624160.0 112.103539 255840.828125 112.112083 48654.574219 112.644249 32766.527344 124.087143 141499.625 130.045425 76517.6875 130.065125 14963995.0 130.085144 80957.921875 151.336075 36381.710938 221.99826 39926.113281 241.14505 86735.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016347524 PEPMASS=263.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CNCCc3c[nH]cn3)c[nH]c2c1 INCHI=InChI=1S/C14H16N4/c1-2-4-14-13(3-1)11(8-17-14)7-15-6-5-12-9-16-10-18-12/h1-4,8-10,15,17H,5-7H2,(H,16,18) INCHIAUX=FWRAVVCIXVWAEE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347524 SCANS=4497 50.016171 2946.274902 52.684681 2264.369385 57.159031 2179.687988 63.02401 2493.66626 65.780563 4232.964844 66.518188 2339.64502 71.982803 104116.4375 75.590363 2670.052734 77.039223 2939.663818 86.015411 183360.953125 86.019974 2738.911865 86.020844 4782.296875 89.039337 3409.923828 89.068779 3059.599121 90.046997 3777.029785 90.964897 3795.86792 90.977142 315394.5625 90.981857 5398.422363 91.054932 3471.780029 92.55294 10177.916016 100.3909 3006.012695 105.069992 4574.885254 105.619453 3139.628906 117.057228 45528.566406 118.056717 5886.20459 118.065353 170841.3125 118.071617 3450.887451 118.074127 3933.136719 130.065109 27586.822266 132.037399 8950.810547 132.054108 17363.396484 132.060028 56898.527344 132.06427 49700.722656 132.080765 8211057.5 132.096893 41689.800781 132.101517 50464.140625 132.107681 21880.861328 132.119064 11985.519531 134.068726 198076.40625 134.079071 6552.803711 134.096054 5236.32373 146.069 6573.241699 146.096436 61020.492188 152.047012 41537.980469 154.002609 7388.297852 158.963913 76520.109375 207.956604 70199.851562 221.99025 6185.886719 263.068268 14468.726562 263.126678 2011581.25 263.154358 660012.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347525 PEPMASS=318.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H23N5O2/c17-16(18)19-8-4-3-7-14(15(22)23)21-10-11-9-20-13-6-2-1-5-12(11)13/h1-2,5-6,9,14,20-21H,3-4,7-8,10H2,(H,22,23)(H4,17,18,19)/t14-/m0/s1 INCHIAUX=ICISQZLXBBQGOR-AWEZNQCLSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347525 SCANS=4498 58.446758 50659.027344 59.048771 62831.640625 60.056431 401001.90625 62.391548 46103.335938 65.960999 49753.070312 66.833656 48024.90625 84.081337 1840494.625 85.065201 85620.515625 86.096931 219958.46875 92.551781 135945.296875 102.091904 65603.34375 109.076477 80263.703125 111.09201 136029.984375 112.076286 66871.570312 126.102638 1353573.5 127.086601 245087.1875 128.118561 91981.882812 129.10228 76396.882812 130.065079 10473615.0 130.086014 3696248.75 144.112991 13800373.0 147.11293 362322.875 148.004303 62721.417969 154.09726 122281.148438 155.080963 348353.6875 157.144684 75952.242188 159.343124 59609.011719 171.123505 101537.664062 172.092407 140723.734375 172.107742 6264410.5 187.877106 71667.007812 189.056793 97830.320312 189.078583 127370.789062 189.098724 685345.875 189.106857 498384.8125 189.134354 91649832.0 189.162781 507739.5 189.169815 626124.875 189.179871 184761.640625 189.189743 132437.984375 201.134048 106925.695312 318.191681 706796.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347526 PEPMASS=340.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H23N5O2/c17-16(18)19-8-4-3-7-14(15(22)23)21-10-11-9-20-13-6-2-1-5-12(11)13/h1-2,5-6,9,14,20-21H,3-4,7-8,10H2,(H,22,23)(H4,17,18,19)/t14-/m0/s1 INCHIAUX=ICISQZLXBBQGOR-AWEZNQCLSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347526 SCANS=4499 52.778049 17271.912109 52.78038 7071.537598 82.03817 8359.020508 92.553497 6394.655273 106.062859 8227.551758 130.065109 329526.0625 148.034393 31225.824219 149.068436 62012.382812 150.052078 14760.198242 150.099823 23476.234375 151.083923 73832.78125 152.067963 159234.578125 166.094849 458510.125 169.094711 59136.824219 169.985489 8505.835938 170.021011 79079.054688 175.095245 34429.960938 176.079224 618061.6875 177.063034 102409.148438 179.126404 16978.095703 193.105835 394413.8125 194.089844 509493.1875 211.074203 42559.167969 211.116257 7139790.0 211.148788 33511.9375 211.158417 45370.875 211.203461 7610.13623 223.115433 13151.174805 229.124588 6162.590332 299.043091 46778.859375 299.078735 42517.355469 340.175934 17001.517578 340.391479 7547.868164 END IONS BEGIN IONS TITLE=CCMSLIB00016347527 PEPMASS=318.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H23N5O2/c17-13(15(22)23)6-3-4-8-19-16(18)21-10-11-9-20-14-7-2-1-5-12(11)14/h1-2,5,7,9,13,20H,3-4,6,8,10,17H2,(H,22,23)(H3,18,19,21)/t13-/m0/s1 INCHIAUX=DBRSGLNXWUXUJG-ZDUSSCGKSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347527 SCANS=4500 58.446758 50659.027344 59.048771 62831.640625 60.056431 401001.90625 62.391548 46103.335938 65.960999 49753.070312 66.833656 48024.90625 84.081337 1840494.625 85.065201 85620.515625 86.096931 219958.46875 92.551781 135945.296875 102.091904 65603.34375 109.076477 80263.703125 111.09201 136029.984375 112.076286 66871.570312 126.102638 1353573.5 127.086601 245087.1875 128.118561 91981.882812 129.10228 76396.882812 130.065079 10473615.0 130.086014 3696248.75 144.112991 13800373.0 147.11293 362322.875 148.004303 62721.417969 154.09726 122281.148438 155.080963 348353.6875 157.144684 75952.242188 159.343124 59609.011719 171.123505 101537.664062 172.092407 140723.734375 172.107742 6264410.5 187.877106 71667.007812 189.056793 97830.320312 189.078583 127370.789062 189.098724 685345.875 189.106857 498384.8125 189.134354 91649832.0 189.162781 507739.5 189.169815 626124.875 189.179871 184761.640625 189.189743 132437.984375 201.134048 106925.695312 318.191681 706796.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347528 PEPMASS=340.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H23N5O2/c17-13(15(22)23)6-3-4-8-19-16(18)21-10-11-9-20-14-7-2-1-5-12(11)14/h1-2,5,7,9,13,20H,3-4,6,8,10,17H2,(H,22,23)(H3,18,19,21)/t13-/m0/s1 INCHIAUX=DBRSGLNXWUXUJG-ZDUSSCGKSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347528 SCANS=4501 52.778049 17271.912109 52.78038 7071.537598 82.03817 8359.020508 92.553497 6394.655273 106.062859 8227.551758 130.065109 329526.0625 148.034393 31225.824219 149.068436 62012.382812 150.052078 14760.198242 150.099823 23476.234375 151.083923 73832.78125 152.067963 159234.578125 166.094849 458510.125 169.094711 59136.824219 169.985489 8505.835938 170.021011 79079.054688 175.095245 34429.960938 176.079224 618061.6875 177.063034 102409.148438 179.126404 16978.095703 193.105835 394413.8125 194.089844 509493.1875 211.074203 42559.167969 211.116257 7139790.0 211.148788 33511.9375 211.158417 45370.875 211.203461 7610.13623 223.115433 13151.174805 229.124588 6162.590332 299.043091 46778.859375 299.078735 42517.355469 340.175934 17001.517578 340.391479 7547.868164 END IONS BEGIN IONS TITLE=CCMSLIB00016347529 PEPMASS=283.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H16N2O3/c17-10-5-13(14(18)19)16(8-10)7-9-6-15-12-4-2-1-3-11(9)12/h1-4,6,10,13,15,17H,5,7-8H2,(H,18,19) INCHIAUX=PLWOCEFPXMNQPJ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347529 SCANS=4502 58.1394 2100.547119 62.25388 2027.636597 71.982628 12596.286133 85.019043 17912.988281 90.977203 30033.658203 92.552162 12493.314453 96.705421 2368.338623 113.624634 2655.880371 130.065125 463453.5625 133.570038 2467.217285 137.059586 28420.40625 139.35881 2202.557373 152.047394 2518.2146 154.021088 15417.071289 154.027222 12635.308594 154.047302 2295862.75 154.072983 11522.328125 154.085205 38747.128906 154.133453 2760.030273 158.964203 8122.85791 166.047333 31170.445312 172.057678 5842.869629 195.072647 2760.457275 207.956528 11399.816406 220.994339 2464.504883 283.10495 136942.578125 283.128967 3502.204346 END IONS BEGIN IONS TITLE=CCMSLIB00016347530 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H18N2O4/c21-16-6-5-11(8-17(16)22)7-15(18(23)24)20-10-12-9-19-14-4-2-1-3-13(12)14/h1-6,8-9,15,19-22H,7,10H2,(H,23,24) INCHIAUX=XBUSLBUGFQBORF-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347530 SCANS=4503 71.814957 2396.739258 77.039299 6567.528809 86.015259 6542.325195 90.977074 7396.024902 91.980438 2929.953125 92.550293 9697.602539 92.555862 4464.388672 95.049606 4691.423828 103.054626 5441.618652 130.021881 5854.131836 130.033157 5329.628418 130.044708 27803.744141 130.049377 17438.525391 130.065094 4185390.0 130.085251 26580.03125 130.091339 10053.970703 130.096375 3739.243408 130.102386 5075.84668 134.068451 3028.728271 135.0439 5679.306152 139.038971 8120.976074 147.048004 2774.870361 152.070404 41479.390625 160.339951 2964.592041 164.029022 3593.030029 181.049103 31748.126953 198.075897 65233.363281 264.129395 41151.027344 293.192596 3085.041992 344.167633 3212.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016347531 PEPMASS=349.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H18N2O4/c21-16-6-5-11(8-17(16)22)7-15(18(23)24)20-10-12-9-19-14-4-2-1-3-13(12)14/h1-6,8-9,15,19-22H,7,10H2,(H,23,24) INCHIAUX=XBUSLBUGFQBORF-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347531 SCANS=4504 55.013569 4789.116699 56.096821 2196.974365 58.409809 2427.516357 71.982536 9941.90332 80.216988 2734.985596 84.218964 2337.106689 86.01532 16317.607422 87.018608 4800.584473 90.977211 20544.773438 91.980453 6762.777344 92.550621 4472.288086 94.709358 2591.325684 117.675018 3104.697754 130.065109 196770.609375 131.010086 3717.790039 152.531815 2799.772461 158.963562 7724.294922 159.967529 5294.197754 176.066895 2790.284912 199.527451 2956.789062 203.031708 9043.532227 207.95752 5416.367676 208.9599 9241.269531 219.963547 3915.765137 220.000977 6064.566895 220.013397 16754.472656 220.0578 2542609.75 220.092896 9695.179688 220.102386 18437.371094 222.992416 3258.358398 225.201599 2709.358154 232.057632 11955.958984 232.884598 2981.227295 238.068192 12118.841797 245.635193 3094.077881 261.083069 8936.15918 307.047974 2901.368164 349.115936 17086.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016347532 PEPMASS=261.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2/c1-10(2)7-14(15(18)19)17-9-11-8-16-13-6-4-3-5-12(11)13/h3-6,8,10,14,16-17H,7,9H2,1-2H3,(H,18,19) INCHIAUX=ULRUFKVLCZRWIO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347532 SCANS=4505 51.024029 2885.77832 54.389099 2954.95459 65.360924 3016.36499 66.923958 2631.661133 75.291237 3993.349854 77.039513 12178.680664 83.061089 3021.848633 86.096771 5892.34375 95.049698 3977.441406 95.060577 23871.142578 96.064041 13150.994141 98.060822 2685.707764 98.411713 3198.427246 101.060043 6900.106934 102.046989 3319.712891 103.05481 19130.664062 107.06076 5294.375 108.064133 2913.040039 114.091423 10180.724609 114.103081 4192.131348 114.127808 18698.462891 115.131393 13900.852539 117.069946 9347.05957 118.072983 7005.144043 118.086143 4693.132324 124.086998 322894.71875 125.090714 194140.890625 128.04895 4376.601562 130.027634 6952.53418 130.03894 16628.429688 130.044739 41994.480469 130.049347 29501.283203 130.065109 6541291.0 130.0811 40213.628906 130.085327 44274.691406 130.102631 3714.878662 130.107773 6579.698242 131.068298 34993.234375 131.154175 53870.1875 132.080597 10675.15625 132.102036 5261.660156 132.157639 34867.21875 142.086227 6040.276367 144.065506 9632.729492 144.080566 9405.817383 145.084625 15674.352539 157.003296 3495.096436 161.544479 3487.611572 174.088959 4268.901855 199.10936 3653.349121 214.20462 3238.951416 229.152435 14665.357422 240.208923 15813.802734 240.710709 7094.21875 244.099335 7430.164062 261.143433 35836.191406 261.178802 221313.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016347533 PEPMASS=269.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2O3S/c1-14(6-7-18(15,16)17)9-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7,9H2,1H3,(H,15,16,17) INCHIAUX=CMTSCMZSKSLHCP-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347533 SCANS=4506 51.02383 105003.46875 53.686939 98180.882812 55.927608 107563.226562 59.557159 100890.507812 63.023739 150312.3125 70.927681 116045.265625 77.039497 409071.9375 92.553459 692762.25 95.049377 234572.359375 103.054588 574730.5 128.050278 163669.171875 129.058014 259989.203125 130.027328 348803.8125 130.03894 667362.9375 130.044708 1786448.625 130.049408 1503317.0 130.06514 278038240.0 130.081253 1553944.875 130.085342 1911597.75 130.091309 614265.375 130.097366 428979.125 130.108902 271994.65625 140.037354 2652275.5 215.04538 131951.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016347534 PEPMASS=291.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2O3S/c1-14(6-7-18(15,16)17)9-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7,9H2,1H3,(H,15,16,17) INCHIAUX=CMTSCMZSKSLHCP-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347534 SCANS=4507 54.220009 12141.0625 54.626888 12165.963867 80.298592 13300.00293 80.476349 14363.325195 85.249603 14115.745117 92.549408 30131.191406 92.554626 18298.910156 100.827904 14315.5 130.065109 1505589.25 130.977158 47080.898438 161.99115 109217.492188 161.996948 69222.96875 162.019348 14318284.0 162.04184 90346.9375 162.047394 110950.8125 162.072708 14472.847656 174.986237 14215.814453 178.690735 15797.824219 180.029175 92175.09375 184.251007 15073.8125 203.046234 31102.59375 291.079926 15300.061523 309.150787 14237.422852 END IONS BEGIN IONS TITLE=CCMSLIB00016347535 PEPMASS=286.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2O3S/c1-14(6-7-18(15,16)17)9-10-8-13-12-5-3-2-4-11(10)12/h2-5,8,13H,6-7,9H2,1H3,(H,15,16,17) INCHIAUX=CMTSCMZSKSLHCP-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347535 SCANS=4508 50.424721 9228.584961 51.023861 20817.777344 59.660801 10474.55957 63.02396 10379.500977 77.038872 61703.316406 79.799828 9906.658203 83.060867 40066.449219 85.678108 9986.527344 86.390793 11652.603516 103.055428 13672.522461 129.057709 16255.664062 129.357239 16958.902344 130.027435 21767.990234 130.038925 54156.570312 130.044754 138587.609375 130.049484 97896.46875 130.065155 23752062.0 130.085388 172167.84375 130.091431 53184.039062 130.781662 13067.507812 130.789993 12004.191406 140.037445 209488.90625 187.640198 13684.049805 206.660934 12205.368164 269.095306 326183.96875 286.196198 9370.493164 286.227173 363354.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016347536 PEPMASS=291.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-9(21-10(2)18)14(15(19)20)17-8-11-7-16-13-6-4-3-5-12(11)13/h3-7,9,14,16-17H,8H2,1-2H3,(H,19,20)/t9-,14+/m1/s1 INCHIAUX=UQMIFECPBYFORT-OTYXRUKQSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347536 SCANS=4509 53.911171 1676.302368 55.950829 2283.919189 66.10804 2022.216064 76.816872 2269.504639 77.039307 6200.788574 80.460342 2217.13623 80.569946 2320.607666 85.116692 2213.80542 87.928513 2652.21582 92.553177 4438.009766 95.049339 5216.839355 102.055328 12719.405273 103.054993 11630.082031 104.197403 2550.889893 105.070038 12008.72168 117.06987 5046.720215 122.096397 10419.853516 129.05777 3194.946777 129.348953 2705.918213 130.033875 4459.187012 130.038681 7484.218262 130.0448 21044.597656 130.04953 14400.452148 130.065109 3345230.25 130.085403 23992.363281 130.090683 7473.76123 130.102814 4028.726074 130.966354 3712.406738 131.068512 44848.546875 132.080414 8917.436523 144.065582 4625.270508 144.067734 3379.464844 144.080673 75713.09375 145.084183 76965.359375 154.033844 2897.8396 158.09581 4604.515137 160.075958 8127.074707 160.111526 22454.923828 160.99411 7278.651367 161.106705 14697.819336 162.075867 12290.552734 162.091019 8605.725586 162.111267 17675.144531 169.993805 11694.917969 185.09877 2612.511963 221.475128 2667.582764 253.224182 2846.41333 274.140747 16092.682617 291.117462 3326.580322 291.185242 7696.691406 291.284546 4839.443848 END IONS BEGIN IONS TITLE=CCMSLIB00016347537 PEPMASS=291.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-9(21-10(2)18)14(15(19)20)17-8-11-7-16-13-6-4-3-5-12(11)13/h3-7,9,14,16-17H,8H2,1-2H3,(H,19,20)/t9-,14+/m1/s1 INCHIAUX=UQMIFECPBYFORT-OTYXRUKQSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347537 SCANS=4510 51.023842 11376.833984 56.410191 7914.702637 63.023739 9924.107422 64.761978 11108.467773 68.877747 9964.239258 74.65654 8661.683594 76.178337 9339.938477 77.038887 50462.242188 87.373039 9990.391602 92.549171 10375.96582 93.696159 10315.799805 95.049423 43749.589844 100.112411 32288.449219 102.046494 9884.960938 102.055351 81231.867188 103.054237 66549.523438 104.071114 17966.570312 109.952087 10310.525391 120.06562 16135.424805 128.049713 12949.075195 130.027267 17330.521484 130.044724 148130.796875 130.049377 99554.351562 130.065125 22351516.0 130.081131 133422.96875 130.085358 150290.5 130.091324 50078.238281 130.109055 13816.569336 131.068237 48363.066406 144.065643 33571.46875 144.081039 55755.710938 145.084747 49649.074219 160.074814 11656.649414 161.106781 10774.533203 161.128632 11755.953125 162.075607 102869.851562 162.111038 26144.763672 214.198746 11253.666016 218.190445 73715.9375 274.143402 18509.925781 291.143127 12139.428711 291.278656 51276.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016347538 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O4/c1-9(21-10(2)18)14(15(19)20)17-8-11-7-16-13-6-4-3-5-12(11)13/h3-7,9,14,16-17H,8H2,1-2H3,(H,19,20)/t9-,14+/m1/s1 INCHIAUX=UQMIFECPBYFORT-OTYXRUKQSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347538 SCANS=4511 51.0238 4664.550293 53.931358 2282.803711 54.378521 2051.147705 65.449669 2937.364014 70.882301 2426.238525 75.023888 2322.851318 77.039261 12745.022461 80.633698 2471.488281 82.632767 2620.807129 82.91922 2628.912842 92.549408 4262.853516 92.554352 3183.03418 95.049728 5948.713379 100.11232 6656.236816 102.046173 3418.111328 102.055382 14724.646484 102.396378 3264.719971 103.054771 15082.790039 105.070168 9312.389648 117.070007 6581.416504 120.066063 3213.542236 122.096527 11237.355469 124.075531 5799.72998 128.049057 3163.058838 129.057312 3544.29126 130.022705 4972.757812 130.026886 2945.358643 130.044724 28799.099609 130.049484 21349.736328 130.06514 4254923.5 130.085373 26943.765625 130.102661 6186.66748 131.068573 525680.875 132.080383 19749.15625 142.983627 4806.638672 144.057144 6662.075195 144.063354 6954.444336 144.072098 15689.477539 144.080688 875055.25 145.084167 918871.625 153.118622 3713.994141 156.080643 17348.556641 157.084351 23041.480469 158.096649 3571.507568 160.075607 5594.494629 160.112076 15612.848633 161.087494 4228.804199 161.107147 221735.53125 162.078354 15257.261719 162.090271 6065.425781 162.110748 224311.953125 169.99498 3607.713135 170.08139 8323.43457 173.10788 11159.644531 174.110031 14445.762695 218.190567 12586.149414 226.550262 3062.212646 257.596832 2831.385254 259.120239 3466.790039 273.140808 3250.967041 274.098572 4311.100586 274.106873 2426.861816 274.141541 222877.6875 291.214508 6843.310059 291.284546 11511.357422 END IONS BEGIN IONS TITLE=CCMSLIB00016347539 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)5-6-16(22)25-8-7-14(17(23)24)19-10-11-9-18-13-4-2-1-3-12(11)13/h1-4,9,14,18-19H,5-8,10H2,(H,20,21)(H,23,24)/t14-/m0/s1 INCHIAUX=BEORUPNTPGLDDF-AWEZNQCLSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347539 SCANS=4512 55.019508 14521.942383 55.980019 6229.867676 56.050308 74256.617188 61.157612 6094.752441 74.024437 29732.189453 74.056679 10953.151367 74.060783 208057.515625 77.039413 7571.567383 79.399094 6054.29834 84.045013 24121.447266 92.550056 17333.074219 92.555008 9206.304688 101.023666 127426.835938 102.055367 1855680.875 102.069099 12075.489258 116.920837 9288.241211 120.065697 742472.1875 126.055428 18998.388672 130.044571 21686.013672 130.06517 2955224.0 130.085159 16063.380859 138.054199 9043.199219 154.045761 7032.391113 169.350296 7323.390625 174.076019 44665.886719 174.924606 7544.422363 184.06012 97804.359375 184.998535 8633.633789 202.070877 168867.984375 220.081375 4703262.5 220.126389 30358.617188 239.129227 18445.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016347540 PEPMASS=371.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)5-6-16(22)25-8-7-14(17(23)24)19-10-11-9-18-13-4-2-1-3-12(11)13/h1-4,9,14,18-19H,5-8,10H2,(H,20,21)(H,23,24)/t14-/m0/s1 INCHIAUX=BEORUPNTPGLDDF-AWEZNQCLSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347540 SCANS=4513 50.235229 1711.874146 54.99411 2005.538208 65.398117 1886.82373 71.633018 2060.418945 73.5989 2168.659912 89.331017 2356.540527 92.5541 3854.026367 95.060463 2677.621338 102.12809 3192.451416 102.620293 2286.013184 112.087334 42455.210938 113.090897 12768.213867 124.037201 3859.193848 130.065216 20335.326172 131.068039 3551.034912 141.015442 4300.310547 142.04715 3012.161377 149.133102 2891.41748 160.07486 3058.37207 161.132492 2440.850098 185.793884 2812.649414 197.042145 29615.769531 206.042816 3678.573975 224.052948 52429.332031 225.036606 3836.481689 241.942657 2738.324463 242.063187 390108.78125 242.147247 6096.871094 254.063644 2780.232666 371.205353 4467.007324 371.293396 6444.718262 END IONS BEGIN IONS TITLE=CCMSLIB00016347541 PEPMASS=251.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C17H18N2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2 INCHIAUX=MQFWXPWDWUNDLQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:4799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347541 SCANS=4514 54.01442 1769.106079 56.563229 1602.313965 57.070511 5202.862793 57.319901 1612.689331 65.250351 1626.492798 67.054893 3225.787842 69.070633 2710.761963 71.049683 1928.658569 71.086403 1768.027344 75.923073 1811.148682 79.054832 2411.01001 81.070251 7510.75 83.085953 2332.104004 85.064987 2957.950195 85.70121 1945.025269 88.24868 1728.508179 89.912781 1755.716797 91.397667 1718.665039 92.548683 3975.090576 92.55455 4197.03418 93.070259 6635.950195 95.049469 2180.840576 95.085876 10340.387695 97.064774 2214.844238 97.101273 2831.270264 98.98484 2342.918701 99.081047 2615.473877 105.069908 9533.908203 107.085693 6807.457031 109.065437 2973.504639 109.094627 1987.642944 109.101151 12526.772461 110.531212 1960.929688 111.080437 4298.907227 113.09642 4246.967285 119.085571 6871.425293 121.064941 2855.20459 121.101151 11738.479492 121.755463 1915.078491 122.096573 13815.411133 123.080269 3351.356201 123.116867 6217.766602 125.059853 2602.423584 125.095886 4388.008301 127.111656 4524.805176 129.053177 2206.179443 130.065094 210272.984375 130.67244 1826.108032 130.873627 2003.400146 131.085007 2845.878174 133.101044 7812.787598 135.080109 4765.033203 135.116516 8703.912109 137.095703 5238.206543 143.085144 2403.977051 145.10141 4292.342285 147.116638 5569.19043 149.096313 3741.511963 149.132492 4838.601074 151.111694 2477.264404 153.091202 4858.382812 153.127243 2348.916504 159.116653 5041.610352 161.132233 4274.65625 163.111221 2251.493164 165.127396 3090.241943 167.106781 4703.404297 173.13237 5407.314453 175.148041 3975.61792 177.090485 7925.418945 181.121368 2762.349121 187.074509 2544.396484 187.147873 3020.153076 191.106064 2485.429688 191.142853 5796.335449 191.178497 5095.183105 193.159164 3903.751709 205.159454 2292.18335 205.787231 2081.143066 206.116989 3256.869873 209.152481 5603.563477 212.673401 2552.007324 215.067383 2322.867188 215.17865 11441.34375 222.606277 2252.346924 233.055878 1931.319946 233.080811 3433.68335 233.116974 4503.862305 233.153778 23228.994141 233.189377 17345.642578 235.680389 2118.920166 251.086975 4084.157471 251.126465 10413.033203 251.162735 16607.345703 251.200272 51174.0625 251.222809 3773.390137 END IONS BEGIN IONS TITLE=CCMSLIB00016347542 PEPMASS=251.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C17H18N2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2 INCHIAUX=MQFWXPWDWUNDLQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347542 SCANS=4515 51.02409 272068.0 64.06942 117139.117188 69.946999 129618.851562 77.039513 513910.46875 84.97094 141728.046875 92.54911 413871.65625 92.555397 276160.90625 103.054672 443250.96875 105.070221 12126216.0 122.09655 20159896.0 130.027527 368400.5 130.044739 1755730.875 130.049408 1235508.5 130.06514 280680576.0 130.085342 1937609.875 130.091339 709307.875 130.10881 367032.75 130.781372 216435.0 251.217148 171443.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016347543 PEPMASS=251.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C17H18N2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2 INCHIAUX=MQFWXPWDWUNDLQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:5080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347543 SCANS=4516 56.171211 1892.800171 64.016373 2939.884033 92.551102 3624.324707 98.20192 1746.141846 105.070183 12780.145508 122.096458 18400.226562 130.065109 251617.5625 133.970093 4646.115234 134.205933 1866.973633 168.919464 2316.337402 178.932693 1770.65332 206.117172 5509.065918 220.083817 2231.613281 251.106537 1867.721924 251.219009 2612.418701 END IONS BEGIN IONS TITLE=CCMSLIB00016347544 PEPMASS=251.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C17H18N2/c1-2-6-14(7-3-1)10-11-18-12-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2 INCHIAUX=MQFWXPWDWUNDLQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347544 SCANS=4517 51.024021 722638.5 54.260799 253696.078125 58.734909 294371.65625 65.285789 260959.171875 72.96022 305706.59375 76.216454 310284.15625 77.038857 2065814.375 86.275169 310300.65625 91.201347 344125.9375 92.550163 774032.3125 95.049553 997884.0625 103.054611 2222121.0 105.070221 44019080.0 122.078362 436046.40625 122.096581 64934008.0 128.05043 780172.375 129.057648 534062.375 129.348877 443545.34375 129.358185 440383.3125 130.017639 344141.03125 130.020081 439973.0 130.027847 1210055.75 130.032822 916359.0 130.039062 2310393.25 130.044891 6217340.0 130.049484 5813847.5 130.06517 909219840.0 130.081345 3760752.25 130.085663 5055052.0 130.091599 1918254.625 130.097076 1273681.375 130.10791 1058102.5 130.787476 462971.375 132.103546 420286.875 152.849487 462589.125 237.471649 313098.5 238.833603 334918.59375 258.096191 367737.21875 259.360962 358960.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016347545 PEPMASS=306.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCc3c[nH]c4ccccc34)c2c1 INCHI=InChI=1S/C19H19N3O/c23-15-5-6-19-17(9-15)13(11-21-19)7-8-20-10-14-12-22-18-4-2-1-3-16(14)18/h1-6,9,11-12,20-23H,7-8,10H2 INCHIAUX=QMXGQQPRSVXIKX-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347545 SCANS=4518 51.02422 24165.392578 52.569229 25477.423828 54.420319 26761.224609 56.252659 22159.314453 70.186707 22028.984375 76.197983 24770.376953 77.039307 36220.519531 86.478813 28335.466797 90.993423 25701.039062 92.551987 91885.476562 105.994682 25066.523438 114.102943 154849.890625 115.106194 75632.9375 117.069893 82479.882812 130.065109 16408965.0 130.084885 128600.382812 132.08107 56853.382812 133.023117 28303.626953 144.080551 244958.546875 146.059998 828771.3125 156.080978 167488.546875 158.059723 62566.214844 160.024109 31089.851562 160.047653 230562.6875 160.05423 88711.65625 160.075516 33139740.0 160.102829 237664.765625 160.110764 67489.296875 162.090958 371977.125 167.307526 24976.433594 172.060226 37534.144531 172.075409 1566026.125 172.097778 31090.455078 175.086044 134254.453125 177.102051 6852006.5 189.084244 58810.839844 189.102005 2108515.0 189.119659 41780.179688 246.22168 72271.015625 247.224609 419394.96875 256.091705 31291.669922 260.095093 34510.640625 261.101685 53293.480469 274.109222 112629.0 277.132324 32645.300781 287.115936 37980.613281 289.132996 5996032.0 306.159241 127131.96875 306.271667 287874.03125 312.890594 24936.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016347546 PEPMASS=290.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNCc3c[nH]c4ccccc34)c[nH]c2c1 INCHI=InChI=1S/C19H19N3/c1-3-7-18-16(5-1)14(12-21-18)9-10-20-11-15-13-22-19-8-4-2-6-17(15)19/h1-8,12-13,20-22H,9-11H2 INCHIAUX=RNQKFVUQTYKTMI-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347546 SCANS=4519 51.023739 246987.515625 73.032593 216649.78125 77.039299 492380.4375 85.092049 260106.171875 91.054878 268112.4375 92.549942 377244.15625 115.054024 361788.3125 117.06955 375346.53125 130.03923 513186.375 130.044739 1054157.375 130.049469 941185.8125 130.065079 187477184.0 130.085312 1377048.5 130.090851 418606.125 143.072357 408090.4375 144.032944 273907.46875 144.035995 318885.71875 144.050507 681562.25 144.057037 2076258.25 144.06192 1701137.125 144.080658 281402944.0 144.099609 1494498.25 144.104172 2153711.25 144.110977 614555.375 156.080658 6812178.0 161.107117 90943272.0 173.107193 3339685.25 258.114197 1199788.0 271.121307 326186.96875 273.138153 40231248.0 290.163635 398105.09375 292.39859 263366.1875 307.804443 261997.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016347547 PEPMASS=290.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNCc3c[nH]c4ccccc34)c[nH]c2c1 INCHI=InChI=1S/C19H19N3/c1-3-7-18-16(5-1)14(12-21-18)9-10-20-11-15-13-22-19-8-4-2-6-17(15)19/h1-8,12-13,20-22H,9-11H2 INCHIAUX=RNQKFVUQTYKTMI-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347547 SCANS=4520 50.217461 30403.322266 51.492802 24600.050781 53.49012 23565.046875 54.419701 22550.015625 54.571018 26821.423828 55.804401 23740.576172 77.039352 47512.871094 80.283913 31632.908203 87.450546 29485.736328 89.039871 42268.476562 92.552727 105294.015625 104.702049 35074.066406 115.053848 50912.550781 116.061501 31671.564453 117.070236 57838.773438 130.045105 121104.179688 130.049484 139069.140625 130.065094 24176014.0 130.085403 169067.9375 132.08075 38474.578125 143.073853 48618.574219 144.0504 68012.515625 144.057312 257413.84375 144.061951 258673.703125 144.080658 36041668.0 144.099655 153801.15625 144.104401 272878.96875 144.117706 48855.113281 156.080627 800776.625 161.107117 9671841.0 173.107224 468937.8125 174.090332 41479.421875 174.158463 34448.078125 247.034348 29430.068359 258.115051 105412.953125 271.122131 44375.613281 273.138153 4739134.5 290.166138 73566.96875 290.2117 59079.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016347548 PEPMASS=290.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNCc3c[nH]c4ccccc34)c[nH]c2c1 INCHI=InChI=1S/C19H19N3/c1-3-7-18-16(5-1)14(12-21-18)9-10-20-11-15-13-22-19-8-4-2-6-17(15)19/h1-8,12-13,20-22H,9-11H2 INCHIAUX=RNQKFVUQTYKTMI-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:5145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347548 SCANS=4521 50.417278 1996.375 50.706501 1919.103271 56.2407 1610.97522 58.713692 2013.947754 60.98698 1653.881836 76.356407 1908.298096 78.568466 1765.124756 92.553169 3775.581299 104.474297 1975.286621 130.065155 162694.359375 144.080734 238839.453125 156.08075 4968.078125 161.107132 61760.835938 161.118179 1798.485352 169.085922 4533.507812 183.101883 2272.084961 198.221802 2320.838623 208.695312 2171.913818 245.309387 2168.255127 273.138123 33008.140625 290.211578 10022.643555 290.250671 2749.483887 290.284485 20104.640625 296.78894 2143.46582 END IONS BEGIN IONS TITLE=CCMSLIB00016347549 PEPMASS=267.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C17H18N2O/c20-15-7-5-13(6-8-15)9-10-18-11-14-12-19-17-4-2-1-3-16(14)17/h1-8,12,18-20H,9-11H2 INCHIAUX=BFJUNWOGFHBLQB-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch2_P2_B1.mzML:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347549 SCANS=4522 51.154011 22715.900391 54.035992 19556.986328 63.024059 24573.388672 77.039574 54747.398438 87.414703 24488.832031 91.054764 26978.427734 92.548653 37968.550781 92.553886 55477.257812 95.049507 27149.902344 96.959473 21437.767578 98.076553 23128.724609 103.054649 62719.128906 121.064919 4045265.0 130.022308 45583.253906 130.044708 229898.828125 130.049301 151708.578125 130.065125 36225480.0 130.085297 245935.4375 130.091309 99269.34375 130.102448 47286.410156 138.091202 2603069.5 141.200729 30838.207031 160.075516 97169.304688 167.88031 24027.894531 249.801407 26569.283203 END IONS BEGIN IONS TITLE=CCMSLIB00016347550 PEPMASS=412.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C24H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(24(28)29)19-18-20-23(26)27/h9-10,22,25H,2-8,11-21H2,1H3,(H,26,27)(H,28,29)/b10-9- INCHIAUX=LAHMNEFRNHEKME-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347550 SCANS=4523 50.039169 20356.966797 50.693192 18792.228516 53.295971 19030.041016 55.05423 25650.679688 55.767311 18988.269531 64.638313 23511.205078 66.51516 21907.798828 69.069443 90694.695312 69.617416 28179.972656 70.064819 60125.316406 70.068153 25822.71875 71.085274 35155.269531 76.044342 23771.177734 83.084763 136988.453125 84.080467 56604.308594 97.099953 80284.195312 98.058998 733863.8125 98.066017 86156.203125 99.043549 50608.578125 101.074692 25763.798828 110.059341 34119.839844 112.07444 441469.59375 112.082703 35744.820312 113.070267 51000.277344 115.608704 24412.455078 116.069221 142405.25 128.070663 261745.578125 128.105392 89974.007812 129.109161 30404.462891 130.084747 69342.492188 144.065445 777629.0 145.048706 44641.339844 156.065414 200002.84375 162.074951 52521.441406 180.748398 27761.121094 217.187668 28688.216797 254.283524 118640.945312 268.299988 39709.394531 270.261292 29270.056641 285.250916 40958.164062 286.25528 48593.066406 306.314972 426716.3125 320.334442 37199.71875 335.350494 70067.164062 348.325714 250417.84375 349.320251 118195.59375 351.336792 58383.402344 352.319153 188192.78125 353.36026 54100.160156 366.336334 4452170.5 394.331573 312906.8125 394.38739 362521.8125 395.325897 401900.25 412.22879 77506.1875 412.342499 9730833.0 412.397064 1121787.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347551 PEPMASS=412.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C24H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(24(28)29)19-18-20-23(26)27/h9-10,22,25H,2-8,11-21H2,1H3,(H,26,27)(H,28,29)/b10-9- INCHIAUX=LAHMNEFRNHEKME-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347551 SCANS=4524 55.055012 18997.955078 57.0704 12271.069336 69.070717 54474.050781 70.065643 13912.486328 72.362892 12306.666992 83.085701 49418.8125 83.09005 10586.24707 84.081017 51695.386719 92.55056 53263.769531 97.101303 39569.96875 98.060493 370151.125 99.043953 12841.639648 103.08345 21445.794922 108.349426 12288.836914 110.060516 11721.367188 110.21579 11091.798828 112.068573 13516.0 112.075897 194457.46875 114.269676 12425.442383 116.070847 66028.65625 128.070618 133747.265625 130.014618 15765.583008 130.085876 22370.070312 144.065445 345473.1875 156.065247 70429.40625 162.075714 33240.105469 163.998825 12707.216797 210.811249 11852.737305 268.299652 20561.054688 306.31546 144835.5 324.250702 12798.248047 348.325806 129835.625 366.336304 1944024.25 394.332092 136184.375 412.228333 35722.914062 412.341705 4761144.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347552 PEPMASS=418.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-23-21-25-19-20-26(29)27(24-25)30-2/h10-11,19-20,24,28-29H,3-9,12-18,21-23H2,1-2H3/b11-10- INCHIAUX=OBYAOOXAMFDTIM-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347552 SCANS=4525 51.619678 19402.632812 54.022388 18877.654297 61.00148 16976.648438 74.761703 21405.482422 90.745613 21421.363281 91.054733 262331.90625 92.549057 86825.429688 92.555428 56049.023438 95.049667 159196.28125 119.049339 614186.125 123.080673 50293.847656 136.052017 71756.1875 137.059677 89993.023438 151.075317 9738097.0 151.100464 67610.804688 268.299255 192816.34375 280.298706 235350.546875 418.367737 7030392.0 439.99649 23435.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016347553 PEPMASS=418.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-23-21-25-19-20-26(29)27(24-25)30-2/h10-11,19-20,24,28-29H,3-9,12-18,21-23H2,1-2H3/b11-10- INCHIAUX=OBYAOOXAMFDTIM-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347553 SCANS=4526 50.404591 28606.839844 53.05003 31446.716797 57.543941 30639.582031 84.727859 30601.285156 91.054604 499457.8125 92.554062 139579.609375 95.049568 314825.65625 119.041054 70282.507812 119.049316 1085499.375 123.08036 109342.203125 134.097 36297.628906 136.051651 149333.34375 137.059738 108051.578125 151.049866 139346.15625 151.054855 64092.140625 151.075241 18214452.0 151.100418 137088.46875 202.755829 36696.949219 224.499435 39757.621094 268.300049 382999.21875 280.299591 494943.53125 288.231567 42792.667969 400.353149 78139.617188 400.398346 49031.75 418.367279 13113117.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347554 PEPMASS=445.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C27H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25-20-18-24(19-21-25)27(32)29-23-26(30)31/h9-10,18-21,28H,2-8,11-17,22-23H2,1H3,(H,29,32)(H,30,31)/b10-9- INCHIAUX=ATMCBNXJSNNXPY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347554 SCANS=4527 55.055069 70214.375 57.07053 38443.484375 58.721821 36051.484375 67.054916 120114.671875 69.070503 198208.234375 81.070396 190349.90625 83.086212 236626.65625 88.040253 65916.742188 90.273773 47076.484375 92.552437 53174.035156 92.576309 109763.40625 94.065437 178739.359375 95.086304 255174.84375 97.101608 168074.40625 103.538528 44014.433594 106.065353 297114.625 106.254646 38326.894531 107.086807 57433.375 108.081207 70609.992188 109.101318 145733.5625 111.117172 79159.320312 118.658577 42631.023438 120.044571 759396.5 120.080833 71102.296875 122.060188 814401.0 132.080658 133218.15625 134.060074 714068.375 142.308884 37240.246094 146.096359 91697.96875 148.075607 1007555.1875 160.075668 126933.929688 162.055206 291121.15625 195.076492 88448.015625 202.158722 68178.429688 204.065384 950556.5 216.17453 3660766.75 230.190567 411787.25 232.169815 117894.15625 244.206192 194918.0 258.19101 49560.808594 258.222168 137559.921875 260.201233 105816.265625 272.201569 101767.953125 272.235382 90532.320312 274.216858 70326.171875 286.216248 127188.4375 288.233185 92786.15625 298.273834 111501.585938 314.247101 57407.660156 342.315125 1075137.125 352.298462 427159.59375 370.310059 22622076.0 371.313599 73482.429688 409.526703 47331.207031 445.218506 57090.933594 445.341553 972957.4375 466.609467 61409.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016347555 PEPMASS=445.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C27H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25-20-18-24(19-21-25)27(32)29-23-26(30)31/h9-10,18-21,28H,2-8,11-17,22-23H2,1H3,(H,29,32)(H,30,31)/b10-9- INCHIAUX=ATMCBNXJSNNXPY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347555 SCANS=4528 50.25272 6570.125488 51.800179 6526.294922 56.038448 7256.685059 63.507648 7514.066895 67.054947 12891.053711 68.733162 7735.539062 69.070503 19341.115234 81.070312 30377.566406 83.086197 17102.246094 92.548714 21160.001953 92.554771 16631.751953 94.065613 25728.046875 95.086014 28657.486328 106.06543 40395.195312 108.081291 9626.446289 109.101357 22505.820312 120.044609 48769.160156 120.080711 18501.011719 122.060204 92568.507812 134.06012 114302.539062 148.075592 17604.890625 184.948303 9478.662109 195.077454 10967.739258 202.15979 11054.140625 216.174515 445529.125 230.190704 44097.339844 232.168945 11633.884766 244.206238 18185.8125 260.201508 11888.978516 300.231903 12443.797852 342.315125 144779.65625 352.300354 43539.925781 370.309875 2683114.75 445.220062 45351.742188 445.342316 47437.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016347556 PEPMASS=471.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-28(29(33)34)21-24-23-31-27-19-18-25(32)22-26(24)27/h9-10,18-19,22-23,28,30-32H,2-8,11-17,20-21H2,1H3,(H,33,34)/b10-9-/t28-/m0/s1 INCHIAUX=FRVFJJYLCNPKLL-YTHCHYJSSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347556 SCANS=4529 52.372879 162262.90625 60.045212 34677.886719 62.157211 21945.056641 62.899971 24545.677734 63.895321 23071.154297 65.57766 24580.988281 69.070503 35339.992188 74.860764 30375.964844 81.07016 53659.074219 82.37619 25115.960938 83.085777 33865.390625 88.035583 25291.888672 88.039886 342672.75 92.548897 78064.484375 92.554916 57251.910156 95.085709 61983.851562 97.101479 55509.125 106.967163 30500.085938 109.101227 33903.65625 120.0812 51239.699219 128.07048 81481.484375 132.081223 34582.21875 134.060013 222119.0625 142.086304 112410.5625 146.060196 41286.683594 148.075607 8199161.5 158.059494 101991.039062 159.068253 35411.695312 160.038971 41162.277344 160.075577 556669.3125 162.040741 52743.605469 162.054825 2713622.75 186.055069 167973.984375 204.065414 7877574.5 268.299438 149161.21875 278.284393 239332.40625 324.289429 1160424.75 324.327667 62994.035156 398.340057 38078.058594 425.351776 231575.578125 453.369659 38048.132812 454.326813 117635.96875 471.260437 41146.867188 471.358032 3035368.25 471.411224 39920.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016347557 PEPMASS=471.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-28(29(33)34)21-24-23-31-27-19-18-25(32)22-26(24)27/h9-10,18-19,22-23,28,30-32H,2-8,11-17,20-21H2,1H3,(H,33,34)/b10-9-/t28-/m0/s1 INCHIAUX=FRVFJJYLCNPKLL-YTHCHYJSSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347557 SCANS=4530 52.37291 140338.5625 60.045132 20741.679688 63.718441 20053.445312 64.987823 20054.789062 67.893013 18590.646484 70.002693 21004.564453 81.070503 23477.128906 83.086121 31678.107422 88.039902 314075.875 88.200958 20361.578125 92.548866 77605.648438 92.555351 76096.398438 95.086037 38563.757812 97.101761 30799.462891 104.817627 23152.386719 109.101242 35739.605469 121.035187 21268.783203 128.070206 52555.453125 134.060059 145616.015625 142.086197 69328.4375 148.075577 6536655.5 148.100067 36015.269531 158.059891 86238.648438 160.039597 30081.613281 160.075562 523437.40625 162.054779 2088619.875 181.976837 25501.007812 185.464783 23743.285156 186.054871 168331.453125 204.065384 5970227.0 204.104645 31711.710938 268.298859 165178.296875 278.28363 215262.703125 324.289215 886203.875 425.352783 216046.4375 432.377136 23155.214844 433.285065 27004.148438 449.876862 25529.962891 471.357635 2792791.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347558 PEPMASS=382.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24(26)27/h9-10,25H,2-8,11-23H2,1H3,(H,26,27)/b10-9- INCHIAUX=BFCQCBLZHZDLHN-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347558 SCANS=4531 53.88459 12810.563477 55.055069 38817.582031 68.752563 15556.643555 69.070702 175645.328125 70.324417 18448.138672 73.065407 21296.076172 79.054817 20014.742188 79.486588 16477.322266 83.086021 102969.78125 86.097061 28414.416016 92.552017 79811.390625 95.590523 55228.863281 96.081108 35340.675781 97.065117 54611.664062 97.101463 70933.570312 98.096916 29926.84375 103.184639 19568.009766 103.563499 17925.048828 106.065308 58733.3125 111.190048 18160.058594 114.091652 604421.125 115.075348 55941.734375 122.113319 17571.925781 126.091438 39746.707031 127.049911 24213.712891 128.106964 34470.910156 129.331177 17622.933594 132.101852 70163.429688 160.042236 52016.558594 178.085754 57299.042969 201.065582 32110.919922 205.586746 18404.380859 206.080887 25584.974609 223.107422 35247.847656 231.056442 18525.919922 233.09082 26401.490234 256.129333 20761.060547 259.069489 21178.142578 268.299286 108105.710938 323.349457 50807.234375 326.342651 22550.357422 328.900574 19184.027344 333.089661 55429.585938 336.324524 119850.851562 336.362915 56810.351562 346.346039 39879.003906 364.357147 687911.4375 382.263733 74590.828125 382.367432 12708741.0 382.469025 74723.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016347559 PEPMASS=404.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24(26)27/h9-10,25H,2-8,11-23H2,1H3,(H,26,27)/b10-9- INCHIAUX=BFCQCBLZHZDLHN-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347559 SCANS=4532 52.20525 5732.549316 55.055019 12806.166016 56.02243 6198.006836 56.297161 5768.773438 57.728809 5861.455566 66.341248 8031.163574 66.710213 6282.557129 67.054947 20612.646484 69.070709 35306.996094 70.858063 6329.075195 76.915848 6793.16748 81.070374 30149.912109 83.086014 23593.816406 91.054771 25103.839844 92.548653 15560.358398 92.554581 21476.804688 93.070229 9326.3125 95.049606 11418.925781 95.086197 36013.792969 97.101547 18898.900391 105.07019 145367.921875 109.101463 19530.638672 115.575897 7083.72998 117.06958 12739.264648 119.049782 34402.085938 119.072899 14972.606445 120.081017 345585.8125 123.116951 11703.949219 129.069366 8388.317383 132.080765 35517.371094 134.09642 201793.859375 134.104111 5421.278809 136.038589 7457.418457 137.059769 14248.101562 145.896423 6978.797852 151.075302 553194.9375 157.422089 7395.618652 160.259155 7787.049316 161.562866 7715.50293 174.127991 30224.371094 188.143143 15708.106445 209.115677 15581.680664 230.190659 9279.270508 244.205841 164622.703125 254.283356 12054.837891 258.2211 9988.486328 260.200684 230861.484375 260.221924 5337.726074 266.283539 18653.824219 274.215973 7669.539551 368.330902 639032.1875 386.20105 11147.775391 386.341339 1447027.125 404.352417 1128527.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347560 PEPMASS=439.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C26H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-27-23-20-18-21-25(26(30)31)28-24(2)29/h10-11,25,27H,3-9,12-23H2,1-2H3,(H,28,29)(H,30,31)/b11-10-/t25-/m0/s1 INCHIAUX=UAARMHMLKUFITH-BOWHEOPPSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347560 SCANS=4533 51.611599 66177.757812 58.838661 69271.929688 60.045151 79320.84375 69.070297 135639.40625 71.064148 74622.867188 78.111832 71897.09375 84.081413 5711202.0 85.065437 206198.296875 86.096832 358972.65625 92.549469 318390.25 97.10157 90756.671875 98.096809 180489.171875 109.845268 220907.375 110.758987 74785.804688 111.89502 76224.28125 126.09137 897812.875 128.106644 138864.53125 129.102127 303889.84375 130.086349 3234629.5 130.09613 173206.171875 144.831207 79670.328125 172.097 406698.71875 189.124405 140294.421875 268.299805 645632.1875 280.301666 94451.71875 320.331055 170425.453125 334.304199 114364.242188 334.346466 7373572.5 336.361237 578820.25 351.372314 148060.328125 352.356964 1317213.375 361.361053 154421.6875 362.339813 135690.109375 379.368103 2132904.75 380.348541 177111.203125 393.004303 92437.578125 395.398834 449677.6875 397.378815 2161477.5 403.36853 197780.5 421.379791 91863.695312 439.263519 280794.78125 439.389069 40401496.0 439.513824 318548.375 440.395081 115977.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016347561 PEPMASS=439.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C26H50N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-27-23-20-18-21-25(26(30)31)28-24(2)29/h10-11,25,27H,3-9,12-23H2,1-2H3,(H,28,29)(H,30,31)/b11-10-/t25-/m0/s1 INCHIAUX=UAARMHMLKUFITH-BOWHEOPPSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347561 SCANS=4534 55.055149 7800.980469 55.638592 3792.655273 56.050449 7285.584961 57.070702 6085.147461 60.045139 12451.586914 64.569527 3361.121826 67.055054 11345.191406 69.070717 26054.050781 69.712433 3624.54126 71.086327 4976.499023 71.326317 3859.313477 72.045303 8337.779297 83.086189 22531.589844 84.081413 1354344.625 84.435127 4074.648438 85.065331 42086.703125 86.097076 58812.125 92.551361 25267.744141 97.10144 20433.121094 98.097008 40789.964844 99.465446 4016.72998 102.091881 20175.246094 107.582031 3727.761963 109.844467 19219.044922 110.096718 5407.985352 111.117157 5774.91748 112.075974 17727.650391 113.060143 8145.669922 126.091461 209764.625 128.070251 6220.122559 128.106857 43175.453125 129.102249 77952.648438 130.078735 11816.734375 130.086273 755800.4375 144.10144 5249.158691 147.112518 16476.037109 153.102524 6888.099609 154.086197 17151.914062 159.629807 4312.603027 161.653381 4205.65625 172.096771 99171.523438 186.146545 4559.621094 189.123444 22170.271484 263.957764 4584.97998 268.278412 2891.493652 268.299713 126362.125 268.328857 5383.131836 280.299927 21020.759766 303.938324 4518.702148 306.31369 7892.301758 320.331421 46375.597656 334.346344 1689918.125 334.428925 11277.641602 336.324402 10110.513672 336.362091 136915.421875 351.371948 14802.636719 352.356842 289757.40625 361.356232 34274.519531 362.341095 33326.113281 375.373535 6934.47998 379.36795 544323.0625 380.352417 41257.617188 395.399017 88587.765625 397.37851 539192.5 403.367126 44972.882812 421.375 22724.724609 439.123688 7322.543457 439.192017 10701.263672 439.227692 19970.980469 439.262268 67551.1875 439.287476 33174.003906 439.389069 9572680.0 439.488556 74304.164062 439.51355 67605.664062 439.551605 26399.890625 439.621796 9382.887695 440.392731 14085.174805 447.431854 5528.129395 END IONS BEGIN IONS TITLE=CCMSLIB00016347562 PEPMASS=386.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C27H47N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28-26(2)25-27-22-19-18-20-23-27/h10-11,18-20,22-23,26,28H,3-9,12-17,21,24-25H2,1-2H3/b11-10- INCHIAUX=BNLCSNYVRYBWRE-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347562 SCANS=4535 50.933971 22734.306641 51.023849 27308.083984 56.995071 23127.591797 67.551003 24054.947266 69.070633 121752.195312 71.085953 49153.53125 83.08606 118286.085938 85.101593 36256.175781 91.054764 7134271.5 92.552856 148203.984375 96.59304 45690.351562 97.101547 110076.726562 105.070236 424371.9375 111.116867 63672.273438 119.076927 66252.132812 119.085732 3111164.75 119.094513 67159.890625 123.172279 28597.357422 133.100998 41866.257812 138.017822 28243.501953 149.60083 29798.287109 163.812592 28377.458984 189.498154 40287.199219 229.412659 30071.667969 268.299438 1180676.5 268.329254 38616.6875 294.31601 234341.953125 386.377563 17419534.0 386.479614 120937.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016347563 PEPMASS=491.395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C28H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-21-19-27(33)31-26(28(34)35)22-25-23-30-24-32(25)2/h10-11,23-24,26,29H,3-9,12-22H2,1-2H3,(H,31,33)(H,34,35)/b11-10-/t26-/m0/s1 INCHIAUX=BAICEGKNUVJDEE-SGAGCNABSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347563 SCANS=4536 54.596359 19846.277344 54.59919 331793.96875 68.050346 9987.572266 73.801163 9225.568359 79.374702 9716.052734 79.56395 10864.615234 81.360619 9776.492188 83.060654 20980.865234 87.961052 8469.269531 96.068657 84396.140625 97.076431 25776.357422 107.060852 14599.708008 109.076332 1328521.125 109.082878 15798.390625 109.084259 26572.128906 110.071114 19143.775391 115.090553 9251.759766 122.846367 18362.09375 124.086998 135838.03125 125.071007 26910.255859 126.102669 261668.765625 150.10257 121602.125 151.075333 12509.896484 151.086945 24167.537109 152.081619 42190.414062 153.053833 21855.699219 153.065781 384354.3125 153.078018 23804.658203 154.507935 10342.62207 156.076797 17562.652344 166.097275 118466.101562 168.112991 906950.625 168.124908 17429.794922 170.09227 1195308.5 170.104721 18127.9375 170.113495 16866.222656 180.113281 143321.421875 194.092422 399999.90625 194.110245 22391.724609 198.087173 38818.84375 206.092682 27632.384766 210.087631 16120.551758 212.102737 3981092.0 212.144135 25090.435547 218.342209 10619.958008 219.119492 10742.051758 224.102707 1020051.6875 241.129181 12723.795898 280.299866 353612.21875 294.315155 43401.839844 308.331207 25076.498047 339.338074 14347.542969 340.320007 68188.921875 425.382416 12247.253906 429.394653 29099.148438 447.403687 60141.292969 491.395233 5776327.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347564 PEPMASS=491.395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C28H50N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-21-19-27(33)31-26(28(34)35)22-25-23-30-24-32(25)2/h10-11,23-24,26,29H,3-9,12-22H2,1-2H3,(H,31,33)(H,34,35)/b11-10-/t26-/m0/s1 INCHIAUX=BAICEGKNUVJDEE-SGAGCNABSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347564 SCANS=4537 54.596432 45122.449219 54.599209 856063.5625 62.067551 34860.132812 83.060921 57717.710938 83.147652 33858.285156 87.539871 36870.210938 92.549438 44246.132812 92.554153 67101.984375 95.06115 36362.238281 96.068611 280948.6875 97.076103 103583.484375 109.07637 3943746.25 109.084007 68692.03125 110.071411 135070.84375 122.846321 57169.109375 124.087067 476377.75 125.070892 55498.859375 126.102654 758052.875 150.102371 375538.875 152.08168 193424.703125 153.06575 1187086.625 166.097458 367293.75 168.113037 2742919.0 168.125015 51903.441406 170.0923 3803566.75 170.104202 52037.75 180.075378 38580.789062 180.113098 533938.75 194.078491 26653.791016 194.092422 1143736.75 212.102783 11462504.0 212.144455 60337.421875 224.102768 3317655.0 280.299683 1052123.75 294.31546 137793.609375 339.338715 51930.460938 340.320282 202586.234375 429.391541 94898.171875 447.404846 174164.09375 491.395294 15206810.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347565 PEPMASS=545.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C32H52N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-28(26-30(35)36)31(37)34-29(32(38)39-2)25-27-22-19-18-20-23-27/h10-11,18-20,22-23,28-29,33H,3-9,12-17,21,24-26H2,1-2H3,(H,34,37)(H,35,36)/b11-10- INCHIAUX=GLWPWAKBRQTIRV-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347565 SCANS=4538 51.786369 164332.546875 53.92992 631143.375 55.002331 184949.984375 60.598969 1531719.5 69.070251 847502.75 70.292839 203804.59375 75.395638 190197.8125 79.653381 206077.765625 83.086357 1160621.75 83.641533 190305.453125 84.045021 1963458.875 85.101433 287844.3125 88.039841 1453054.75 89.36171 217216.265625 91.054367 963787.1875 92.55088 1232147.25 95.085716 200460.4375 97.101517 1202382.625 99.867577 233214.359375 102.055443 5774662.0 111.117203 522122.4375 120.080963 8964813.0 121.064796 478372.21875 132.080444 443201.625 156.101288 254155.21875 163.074905 979305.125 166.158432 593750.5625 175.086121 358727.8125 178.086029 364231.875 180.085388 283086.46875 180.10173 12155780.0 180.174332 451582.3125 189.103043 473568.71875 192.101486 879462.0 194.18985 306107.78125 200.069717 671646.625 218.079849 254089.671875 222.220566 430567.78125 236.237976 242435.734375 249.12265 283557.25 260.093506 350406.5 268.301147 528235.8125 278.284027 5145476.0 292.299896 1984403.25 294.315582 6620950.5 294.345612 188610.4375 316.724121 255008.28125 320.29425 5491597.5 338.304871 66143692.0 397.356781 977451.125 425.35199 11665196.0 439.368011 248502.328125 476.03421 262106.453125 485.373444 13102149.0 485.44458 443808.0 527.383118 705114.5625 545.394592 26321318.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347566 PEPMASS=477.38 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C27H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-20-18-26(32)31-25(27(33)34)21-24-22-29-23-30-24/h9-10,22-23,25,28H,2-8,11-21H2,1H3,(H,29,30)(H,31,32)(H,33,34)/b10-9- INCHIAUX=PURULDXBJQGYCY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347566 SCANS=4539 53.039322 44314.0 53.042049 413878.9375 55.019138 31398.363281 57.857929 27676.673828 83.06131 30183.697266 88.366699 31932.423828 92.553673 165030.609375 93.04493 33646.621094 95.06073 196047.96875 109.075996 45473.417969 110.071587 6556555.5 110.077408 112853.335938 134.071823 39315.492188 138.065994 89938.75 152.081787 4346913.0 156.076706 5299978.0 164.081848 585513.75 168.1138 55890.453125 170.092377 106555.007812 180.06041 46384.367188 180.076614 1772199.0 180.092911 54750.867188 182.09111 34306.164062 192.076599 146110.765625 198.087189 5757609.5 210.087173 2456290.25 212.102707 269061.625 224.103165 74184.640625 280.299469 1068151.5 340.320648 3430406.25 426.963501 32184.208984 457.612183 32349.580078 477.379517 7824348.5 477.521881 49673.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016347567 PEPMASS=477.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C27H48N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28-20-18-26(32)31-25(27(33)34)21-24-22-29-23-30-24/h9-10,22-23,25,28H,2-8,11-21H2,1H3,(H,29,30)(H,31,32)(H,33,34)/b10-9- INCHIAUX=PURULDXBJQGYCY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347567 SCANS=4540 51.44067 131208.265625 53.039391 333665.375 53.042061 1501245.875 54.835941 97358.40625 55.150002 125838.5 78.468857 126022.171875 83.086014 168731.890625 84.764778 118123.726562 92.550049 864903.6875 92.556328 274353.15625 93.602753 158644.90625 95.060837 678965.8125 109.076263 180305.46875 110.071579 28095814.0 112.087448 147556.453125 116.364479 123235.734375 134.071945 219721.3125 136.086365 245923.234375 137.919495 125630.5625 138.066238 454932.75 152.081787 19039692.0 156.076706 22456730.0 161.510864 129748.539062 164.08168 3392384.25 180.060287 209274.6875 180.076599 7159523.0 180.092773 190890.171875 189.059021 139591.453125 192.076279 618474.5 198.072754 344425.90625 198.087189 24000700.0 210.087128 9681950.0 212.102432 337622.90625 224.102005 161134.203125 247.596313 144471.59375 280.299591 4928194.0 340.320557 15340799.0 375.540955 165111.578125 477.379517 29250918.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347568 PEPMASS=426.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C24H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(23(28)29)19-18-21-27-24(25)30/h9-10,22,26H,2-8,11-21H2,1H3,(H,28,29)(H3,25,27,30)/b10-9-/t22-/m0/s1 INCHIAUX=KWIVOZFVNSVSBX-DYYZXQNHSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347568 SCANS=4541 50.441391 4168.0625 57.07048 4485.50293 59.101898 4430.564453 59.1049 4194.479004 59.8839 4076.955566 65.874947 4865.336914 69.070381 15763.072266 70.065903 183421.6875 70.151123 4299.59375 71.086067 6326.474121 83.085907 20747.863281 84.081017 8172.938965 92.553596 16822.841797 94.847656 5083.38623 97.101418 15843.785156 98.060173 10177.118164 111.116821 7818.287598 113.071243 176223.75 114.054939 26176.207031 115.086746 26045.808594 116.070923 47212.554688 119.113419 4373.453125 127.086403 20366.345703 144.065018 5214.588867 147.316315 5844.927734 159.076523 99819.335938 219.186386 4828.85791 219.855865 4827.166016 268.299713 312740.0625 268.329285 9295.366211 273.12558 4999.893555 320.330994 167667.9375 327.020233 5788.035645 331.491577 5147.995605 363.336548 506633.09375 365.3526 164831.53125 366.336426 255881.34375 383.362335 65507.144531 409.342072 1389228.875 426.368622 702975.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347569 PEPMASS=426.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C24H47N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(23(28)29)19-18-21-27-24(25)30/h9-10,22,26H,2-8,11-21H2,1H3,(H,28,29)(H3,25,27,30)/b10-9-/t22-/m0/s1 INCHIAUX=KWIVOZFVNSVSBX-DYYZXQNHSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347569 SCANS=4542 51.02832 31811.259766 54.041649 34947.507812 57.07032 44191.609375 69.070396 122153.25 70.065887 1485187.25 71.348557 35927.617188 78.327606 35767.652344 83.08606 156822.84375 84.081161 107912.695312 91.582237 39172.027344 92.553017 50469.574219 97.101624 133829.359375 98.060257 119012.601562 111.116676 60097.394531 113.063248 36202.503906 113.071274 1305112.875 113.078087 28381.779297 114.055351 207023.171875 115.086662 120748.820312 116.070847 429543.8125 127.08654 186001.390625 132.101501 48839.988281 133.097275 37830.597656 159.076324 732843.5625 178.241898 41868.566406 268.269775 70360.351562 268.299591 2232019.5 320.291718 51589.363281 320.330658 1482132.875 321.335693 54266.007812 363.336365 4255417.5 365.351898 1308779.25 366.097412 49963.503906 366.33606 2179778.0 383.363342 556448.875 409.342041 10890984.0 426.3685 5750594.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347570 PEPMASS=434.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C27H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)23-27(31)24-19-20-25(29)26(30)22-24/h10-11,19-20,22,27,29-31H,3-9,12-18,21,23H2,1-2H3/b11-10- INCHIAUX=FSDGFVRFXVIMPU-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347570 SCANS=4543 50.02969 29339.884766 54.116081 28358.148438 61.09203 27223.654297 78.374641 28899.697266 80.150459 28077.132812 83.084969 51415.140625 92.548302 53992.4375 92.553833 107523.484375 104.085327 57502.628906 118.751694 31704.648438 119.047623 97119.851562 120.079597 34234.941406 123.043007 68468.75 135.042847 69009.554688 137.059555 672833.0625 151.075317 1074700.625 151.086456 49481.144531 165.052856 92946.367188 165.076065 44870.523438 166.08609 967252.0625 180.101608 785320.125 219.457153 36340.238281 270.747803 33856.945312 280.299103 39256.691406 384.324371 136226.328125 388.352783 343568.1875 416.351807 13892171.0 416.500336 49322.960938 417.539703 36842.15625 434.27594 48442.726562 434.361847 3517745.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347571 PEPMASS=434.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C27H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)23-27(31)24-19-20-25(29)26(30)22-24/h10-11,19-20,22,27,29-31H,3-9,12-18,21,23H2,1-2H3/b11-10- INCHIAUX=FSDGFVRFXVIMPU-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347571 SCANS=4544 50.336941 13605.995117 50.651199 14070.135742 54.018749 12365.914062 55.054661 60294.230469 58.061871 16476.123047 58.065571 15430.743164 65.403519 16492.056641 66.755463 18995.875 69.070396 36164.21875 71.014526 16097.289062 83.085762 52204.984375 92.551353 36050.601562 97.101227 25589.726562 104.086098 39044.070312 107.048988 37443.785156 124.204849 16996.712891 127.542183 22459.830078 135.043335 69352.867188 137.05957 908335.4375 140.142288 29062.513672 151.063263 37856.183594 151.074722 124314.375 165.077515 57245.847656 166.071594 32157.974609 166.086105 1331929.0 166.098206 16868.5625 166.1008 27330.845703 180.085098 33242.519531 180.101547 890963.0 181.072433 53549.757812 238.102402 18596.097656 280.298676 55947.449219 282.315765 38446.425781 292.301758 26615.951172 416.235077 111298.59375 416.259735 55067.414062 416.351654 15278846.0 416.444305 87954.125 416.467468 108616.117188 434.361938 2644480.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347572 PEPMASS=434.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C27H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)23-27(31)24-19-20-25(29)26(30)22-24/h10-11,19-20,22,27,29-31H,3-9,12-18,21,23H2,1-2H3/b11-10- INCHIAUX=FSDGFVRFXVIMPU-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:4638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347572 SCANS=4545 92.54953 5521.783691 92.555611 4885.546387 117.773788 2507.423096 124.086693 6613.777344 126.250267 2435.503906 137.059647 13326.479492 151.075378 7513.771973 166.086136 23754.322266 180.101929 15087.5625 336.288605 5649.618652 416.351837 298599.25 434.271301 3490.280029 434.362274 52430.210938 455.538483 2684.888916 END IONS BEGIN IONS TITLE=CCMSLIB00016347573 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-22(27)18-19-23(25)24(28)29/h9-10,22-23,26-27H,2-8,11-21,25H2,1H3,(H,28,29)/b10-9-/t22?,23-/m0/s1 INCHIAUX=OSVKKCRVRUYVJO-VTWISFAYSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347573 SCANS=4546 52.243809 5979.503418 52.86908 5683.365234 57.875462 6112.731934 58.116241 6623.997559 71.086418 7025.200684 84.08139 566183.375 84.085411 5644.468262 84.088989 12362.414062 85.065269 15934.322266 85.10199 8603.006836 85.996246 6239.053223 86.096931 30357.011719 87.860863 7456.065918 90.082527 7978.358398 92.552116 40275.269531 98.09671 9423.261719 103.341843 19652.722656 112.075462 9922.496094 126.091614 83959.140625 128.107269 17790.773438 129.102203 29911.671875 130.078445 6308.967773 130.086273 309800.0625 130.096161 13383.294922 131.533691 6940.76709 147.1129 7992.870605 154.086029 6919.06543 168.12326 7333.085938 172.096008 43318.820312 242.283447 66734.914062 294.316498 22655.152344 308.293457 16349.621094 308.303894 11442.311523 308.330597 675963.8125 308.366943 18995.314453 310.346802 46304.59375 313.711365 7760.215332 325.360474 8614.632812 326.34137 146530.875 326.379974 7950.793457 335.34317 22865.322266 336.325409 15399.233398 353.352356 259138.15625 354.33493 11133.998047 367.33844 19646.181641 369.382568 52217.460938 371.362579 263008.8125 377.352814 22445.515625 395.358643 15340.625977 413.373474 4724298.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347574 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-22(27)18-19-23(25)24(28)29/h9-10,22-23,26-27H,2-8,11-21,25H2,1H3,(H,28,29)/b10-9-/t22?,23-/m0/s1 INCHIAUX=OSVKKCRVRUYVJO-VTWISFAYSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347574 SCANS=4547 52.153049 2821.490967 55.05537 2535.2146 56.049999 2663.503662 57.769539 2384.10083 69.070587 10501.547852 70.065979 2637.500488 74.863747 2997.104492 83.086098 8086.961914 83.980392 2558.749268 84.08139 124665.867188 86.096863 13513.355469 92.552597 5559.133789 97.101509 7316.155273 98.060547 41925.871094 98.066422 5360.76709 98.096848 4667.366211 99.063583 13882.839844 103.341133 4121.866699 112.068352 3826.868896 112.075974 30442.527344 113.078842 6941.756348 116.070557 6022.889648 126.091293 16277.148438 128.070602 16241.149414 128.107285 14411.570312 129.074005 4430.845215 130.086243 66685.101562 144.065659 37458.71875 145.069199 9914.310547 145.133331 3830.532471 149.493134 2810.715088 156.065704 5812.821777 157.133804 3689.5271 172.096756 9166.700195 242.284454 11936.996094 271.69635 2761.484863 294.316315 4094.707764 307.317444 25978.474609 308.294067 5591.305664 308.330719 164274.65625 308.366821 3757.239014 310.346069 12442.208984 325.35614 3507.200928 326.341827 22657.849609 336.322571 6659.078125 336.358826 11896.155273 349.328766 12390.084961 350.324738 5546.091797 353.353516 56991.824219 355.930817 3165.856201 366.335297 14021.583984 367.339447 285913.40625 369.383881 8624.254883 371.363556 58735.761719 377.355927 2973.221436 378.335693 7463.819824 395.335388 20183.927734 395.396149 62363.976562 396.329773 16390.189453 413.372009 822563.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347575 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-21-22(27)18-19-23(25)24(28)29/h9-10,22-23,26-27H,2-8,11-21,25H2,1H3,(H,28,29)/b10-9-/t22?,23-/m0/s1 INCHIAUX=OSVKKCRVRUYVJO-VTWISFAYSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347575 SCANS=4548 55.055031 205375.921875 56.050308 478930.90625 57.070629 65340.980469 59.05542 59116.96875 60.045689 74043.359375 69.07061 154777.0 74.024063 80444.0625 77.493057 64115.25 82.061096 123262.015625 82.065742 2274299.0 83.049919 76896.664062 83.086311 105169.054688 84.081413 947546.25 86.097397 83944.476562 88.039993 128853.78125 92.548111 151752.1875 92.554222 317460.0625 97.101677 148513.765625 100.069504 142876.109375 100.076111 3229648.5 101.060333 168138.09375 111.116638 103539.515625 114.091507 77036.117188 128.060852 177733.0 128.070633 6124502.5 128.08046 192813.328125 142.086288 191437.375 146.081131 1565416.25 161.168716 66347.0625 162.208115 70482.273438 190.696381 70320.164062 226.146103 70507.203125 229.29895 77558.921875 268.2995 1878308.0 278.281403 122176.859375 280.300201 136660.609375 283.887207 74198.421875 306.315918 498977.9375 320.331818 253347.28125 324.289612 303870.90625 332.329102 492266.375 334.346375 852410.0 349.357635 751910.875 350.341553 1554236.75 367.368225 106629.0 368.352386 164046.03125 377.353882 105488.195312 378.336151 5494526.5 395.36264 2401276.25 396.347107 1486670.0 413.373199 20951194.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347576 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23(24(28)29)19-18-22(27)21-25/h9-10,22-23,26-27H,2-8,11-21,25H2,1H3,(H,28,29)/b10-9-/t22?,23-/m0/s1 INCHIAUX=CGSAFJVNQXFIPP-VTWISFAYSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347576 SCANS=4549 52.243809 5979.503418 52.86908 5683.365234 57.875462 6112.731934 58.116241 6623.997559 71.086418 7025.200684 84.08139 566183.375 84.085411 5644.468262 84.088989 12362.414062 85.065269 15934.322266 85.10199 8603.006836 85.996246 6239.053223 86.096931 30357.011719 87.860863 7456.065918 90.082527 7978.358398 92.552116 40275.269531 98.09671 9423.261719 103.341843 19652.722656 112.075462 9922.496094 126.091614 83959.140625 128.107269 17790.773438 129.102203 29911.671875 130.078445 6308.967773 130.086273 309800.0625 130.096161 13383.294922 131.533691 6940.76709 147.1129 7992.870605 154.086029 6919.06543 168.12326 7333.085938 172.096008 43318.820312 242.283447 66734.914062 294.316498 22655.152344 308.293457 16349.621094 308.303894 11442.311523 308.330597 675963.8125 308.366943 18995.314453 310.346802 46304.59375 313.711365 7760.215332 325.360474 8614.632812 326.34137 146530.875 326.379974 7950.793457 335.34317 22865.322266 336.325409 15399.233398 353.352356 259138.15625 354.33493 11133.998047 367.33844 19646.181641 369.382568 52217.460938 371.362579 263008.8125 377.352814 22445.515625 395.358643 15340.625977 413.373474 4724298.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347577 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23(24(28)29)19-18-22(27)21-25/h9-10,22-23,26-27H,2-8,11-21,25H2,1H3,(H,28,29)/b10-9-/t22?,23-/m0/s1 INCHIAUX=CGSAFJVNQXFIPP-VTWISFAYSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347577 SCANS=4550 52.153049 2821.490967 55.05537 2535.2146 56.049999 2663.503662 57.769539 2384.10083 69.070587 10501.547852 70.065979 2637.500488 74.863747 2997.104492 83.086098 8086.961914 83.980392 2558.749268 84.08139 124665.867188 86.096863 13513.355469 92.552597 5559.133789 97.101509 7316.155273 98.060547 41925.871094 98.066422 5360.76709 98.096848 4667.366211 99.063583 13882.839844 103.341133 4121.866699 112.068352 3826.868896 112.075974 30442.527344 113.078842 6941.756348 116.070557 6022.889648 126.091293 16277.148438 128.070602 16241.149414 128.107285 14411.570312 129.074005 4430.845215 130.086243 66685.101562 144.065659 37458.71875 145.069199 9914.310547 145.133331 3830.532471 149.493134 2810.715088 156.065704 5812.821777 157.133804 3689.5271 172.096756 9166.700195 242.284454 11936.996094 271.69635 2761.484863 294.316315 4094.707764 307.317444 25978.474609 308.294067 5591.305664 308.330719 164274.65625 308.366821 3757.239014 310.346069 12442.208984 325.35614 3507.200928 326.341827 22657.849609 336.322571 6659.078125 336.358826 11896.155273 349.328766 12390.084961 350.324738 5546.091797 353.353516 56991.824219 355.930817 3165.856201 366.335297 14021.583984 367.339447 285913.40625 369.383881 8624.254883 371.363556 58735.761719 377.355927 2973.221436 378.335693 7463.819824 395.335388 20183.927734 395.396149 62363.976562 396.329773 16390.189453 413.372009 822563.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347578 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23(24(28)29)19-18-22(27)21-25/h9-10,22-23,26-27H,2-8,11-21,25H2,1H3,(H,28,29)/b10-9-/t22?,23-/m0/s1 INCHIAUX=CGSAFJVNQXFIPP-VTWISFAYSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347578 SCANS=4551 55.055031 205375.921875 56.050308 478930.90625 57.070629 65340.980469 59.05542 59116.96875 60.045689 74043.359375 69.07061 154777.0 74.024063 80444.0625 77.493057 64115.25 82.061096 123262.015625 82.065742 2274299.0 83.049919 76896.664062 83.086311 105169.054688 84.081413 947546.25 86.097397 83944.476562 88.039993 128853.78125 92.548111 151752.1875 92.554222 317460.0625 97.101677 148513.765625 100.069504 142876.109375 100.076111 3229648.5 101.060333 168138.09375 111.116638 103539.515625 114.091507 77036.117188 128.060852 177733.0 128.070633 6124502.5 128.08046 192813.328125 142.086288 191437.375 146.081131 1565416.25 161.168716 66347.0625 162.208115 70482.273438 190.696381 70320.164062 226.146103 70507.203125 229.29895 77558.921875 268.2995 1878308.0 278.281403 122176.859375 280.300201 136660.609375 283.887207 74198.421875 306.315918 498977.9375 320.331818 253347.28125 324.289612 303870.90625 332.329102 492266.375 334.346375 852410.0 349.357635 751910.875 350.341553 1554236.75 367.368225 106629.0 368.352386 164046.03125 377.353882 105488.195312 378.336151 5494526.5 395.36264 2401276.25 396.347107 1486670.0 413.373199 20951194.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347579 PEPMASS=395.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C25H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26-23-20-18-21-24-27-25(2)28/h10-11,26H,3-9,12-24H2,1-2H3,(H,27,28)/b11-10- INCHIAUX=OVTGNXVAWWGCGS-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347579 SCANS=4552 50.098129 39215.132812 64.627792 41421.984375 69.070587 41357.949219 72.044937 144661.828125 83.085953 61385.117188 86.096977 826720.5625 86.151413 53676.652344 92.553642 219266.28125 98.848213 123341.625 128.097672 89302.179688 128.10701 1259952.25 145.133224 90849.101562 182.414413 53236.234375 268.300629 71048.929688 336.361938 2242434.5 395.399109 23526932.0 395.505188 170990.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016347580 PEPMASS=395.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C25H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26-23-20-18-21-24-27-25(2)28/h10-11,26H,3-9,12-24H2,1-2H3,(H,27,28)/b11-10- INCHIAUX=OVTGNXVAWWGCGS-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347580 SCANS=4553 60.045101 144617.921875 68.181374 39112.746094 69.070633 160236.765625 72.042137 41070.234375 72.045189 490252.625 83.08596 78513.242188 86.097008 2064545.0 92.548813 138892.6875 92.555092 132088.125 92.903664 45369.910156 98.847893 64777.988281 100.170303 50624.085938 126.091293 76791.664062 128.106995 3145719.25 145.133499 215522.796875 268.299103 272472.21875 279.799896 45430.027344 280.2995 138939.75 334.346344 129009.726562 336.361908 5609918.0 337.478241 49700.957031 378.372467 73305.84375 395.29126 381850.53125 395.315002 172873.515625 395.399109 51670644.0 395.484741 317958.8125 395.506134 374615.84375 395.536346 113084.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016347581 PEPMASS=398.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C23H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(26)27)20-28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3,(H,26,27)/b11-10-/t22-/m0/s1 INCHIAUX=IZDKVNGETSCHOS-YRBAHSOBSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347581 SCANS=4554 51.387959 64783.039062 55.05378 103646.3125 55.056019 151040.28125 56.051208 104432.90625 57.07169 145800.5625 58.803398 68542.195312 62.219521 67307.117188 64.011559 72373.710938 66.093903 69262.0 67.056137 83671.78125 69.067863 166664.4375 69.072021 516766.96875 70.06723 275226.5 71.087608 204971.875 74.061752 112939.171875 78.098969 66650.773438 81.071747 158952.40625 83.087723 579996.9375 84.046043 88012.234375 85.102829 99516.320312 88.035591 226047.859375 88.041512 1351417.25 92.549103 295068.90625 92.555389 182037.09375 95.081993 80123.617188 95.087334 194858.046875 97.103348 571244.125 98.098251 133878.78125 101.343727 82712.25 102.057129 362797.375 106.045319 89256.6875 106.051437 173435.875 109.102783 143353.890625 110.099091 82303.6875 111.118439 173169.734375 114.092751 113209.601562 119.600754 74531.414062 123.11805 127555.453125 128.108246 96588.148438 131.035858 1382039.375 142.087936 216531.609375 145.209915 80533.757812 148.061981 122339.132812 156.103577 99210.1875 168.245804 72788.414062 173.517776 75829.59375 217.163361 69824.171875 233.166382 119996.851562 238.595367 81975.429688 256.225342 106327.898438 266.28595 249582.328125 268.300568 241495.421875 270.506622 85065.664062 271.487854 88016.921875 278.285797 237785.765625 292.299469 4343147.0 294.315613 109892.21875 310.273865 180267.328125 310.310028 3185182.5 320.293945 754035.8125 338.304871 14751825.0 339.379822 166087.515625 352.320465 1979627.0 356.315338 3389990.75 362.34024 110657.84375 380.309875 150782.28125 380.323425 93944.359375 380.351868 568878.9375 398.324371 13074198.0 398.413513 1968985.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347582 PEPMASS=398.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C23H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(26)27)20-28-21(2)25/h10-11,22,24H,3-9,12-20H2,1-2H3,(H,26,27)/b11-10-/t22-/m0/s1 INCHIAUX=IZDKVNGETSCHOS-YRBAHSOBSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347582 SCANS=4555 52.020721 9430.962891 55.055191 30844.71875 56.0504 21345.251953 57.07082 36088.582031 60.045311 19999.025391 67.055061 16693.662109 69.070671 113967.554688 70.066017 64795.113281 70.399773 9234.828125 71.086456 12780.041016 72.832314 10328.701172 74.060837 18858.078125 81.070663 27930.113281 83.086197 119802.1875 84.045212 19127.390625 85.101791 16694.529297 88.039871 271731.9375 88.428268 10702.512695 92.549988 56129.277344 95.086243 37375.261719 97.101547 109071.476562 97.106293 10571.584961 97.231857 10615.779297 102.055107 75435.046875 103.039749 12530.356445 106.050453 43356.242188 109.101723 29800.027344 111.117172 35172.1875 131.03389 266377.09375 131.042801 19969.425781 142.086594 36563.871094 197.575592 11154.314453 249.121948 13147.866211 266.284393 28507.357422 268.299561 41716.308594 278.284607 32949.097656 292.299347 735131.8125 294.316223 16393.408203 310.273407 25776.419922 310.309875 512801.875 320.294525 110896.382812 338.304749 2499399.0 352.320404 332222.75 356.315338 527925.6875 380.312653 29715.476562 380.354523 20176.541016 398.325562 2415836.0 398.412231 52440.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016347583 PEPMASS=400.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C28H49N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-28(2,3)26-27-23-20-19-21-24-27/h11-12,19-21,23-24,29H,4-10,13-18,22,25-26H2,1-3H3/b12-11- INCHIAUX=KMLDFHPTWMISFN-QXMHVHEDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347583 SCANS=4556 55.05423 12017.870117 55.056919 5534.978516 57.069679 10836.75293 57.07267 5714.571289 67.073708 2766.140381 69.069557 30259.292969 69.073624 5995.573242 71.08551 5874.308105 80.097862 3507.153564 83.084923 48539.339844 85.100594 8585.269531 85.105003 2824.572998 91.053513 168971.25 91.059731 16369.952148 92.548843 8172.916016 92.554909 4449.477539 93.938179 2980.921387 97.100304 43504.496094 97.107162 6900.05957 105.06884 16214.717773 111.117203 21253.873047 114.842827 2701.864746 119.084557 10267.521484 119.433418 2976.223389 125.131378 4158.419434 130.388123 2793.560791 132.080521 3254.064209 133.101105 135516.375 155.275848 2928.52002 169.179901 3916.778564 181.979156 2894.276855 246.69902 3506.178955 268.239655 10529.571289 268.251251 6245.626953 268.299469 1369910.625 268.359222 10688.09668 282.314362 5233.047852 340.303497 18755.375 382.34729 18235.142578 400.395782 353470.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016347584 PEPMASS=388.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24-26(28)25-21-18-17-19-22-25/h9-10,17-19,21-22,26-28H,2-8,11-16,20,23-24H2,1H3/b10-9- INCHIAUX=IOTNADOBSOOPTL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347584 SCANS=4557 55.055 338739.15625 57.070789 102063.03125 65.410583 62525.691406 69.070641 633774.1875 71.086151 107703.0 83.086212 567306.6875 84.589493 71068.9375 85.101547 68406.570312 92.550301 331288.0625 92.584473 176783.9375 93.070587 114050.25 97.101624 349190.03125 103.054482 264935.3125 105.070267 2744346.5 117.070183 260833.375 120.08094 11454466.0 132.080994 84151.390625 134.096375 7357554.0 134.107086 125968.007812 139.847305 90140.453125 164.552826 76873.273438 174.128113 117170.234375 187.612823 82836.8125 188.143341 90763.882812 190.549683 88606.765625 225.114395 81276.28125 370.248932 601530.625 370.268768 496611.03125 370.346405 86945088.0 370.42334 392422.5625 370.443726 604831.5 370.498779 165676.9375 388.356842 17387120.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347585 PEPMASS=388.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24-26(28)25-21-18-17-19-22-25/h9-10,17-19,21-22,26-28H,2-8,11-16,20,23-24H2,1H3/b10-9- INCHIAUX=IOTNADOBSOOPTL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347585 SCANS=4558 51.6749 37288.1875 54.501579 37209.433594 55.05492 162596.265625 57.070831 44838.710938 64.400078 37065.042969 66.970848 42375.476562 69.070671 352592.3125 71.086166 76628.515625 77.039169 46989.078125 83.086327 355506.78125 85.101807 50627.777344 91.054817 291404.40625 92.058067 129242.773438 92.550758 347636.6875 92.585167 79887.625 93.071098 50721.59375 97.101677 266917.9375 103.054604 166559.40625 105.070236 1996774.75 111.116547 51648.539062 117.070198 98028.289062 119.085617 184497.234375 120.08094 5880166.5 132.081146 63428.542969 134.085876 106619.039062 134.09639 3529891.5 134.106888 59858.027344 166.01828 42078.878906 168.652237 57707.746094 174.126938 67623.976562 231.233353 44581.273438 266.283783 132242.625 284.294891 196367.59375 332.757507 53085.980469 370.248871 264071.46875 370.346436 39190372.0 370.423096 161706.171875 370.443848 272702.375 388.355042 8089565.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347586 PEPMASS=388.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24-26(28)25-21-18-17-19-22-25/h9-10,17-19,21-22,26-28H,2-8,11-16,20,23-24H2,1H3/b10-9- INCHIAUX=IOTNADOBSOOPTL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:4645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347586 SCANS=4559 62.941071 1907.490112 64.869881 2127.593018 68.951408 2008.413696 71.052307 2174.612793 75.749008 2184.936523 78.381012 2099.072754 83.372917 2234.580566 86.208504 2076.612305 92.551338 4110.515625 105.070312 11687.085938 120.080688 13365.000977 121.329788 2235.764404 125.768929 2223.342041 133.101151 149019.90625 134.096222 9509.422852 139.503983 2222.647461 254.15387 33094.722656 255.161469 110729.695312 255.188889 4429.57666 268.170898 3968.891113 275.658783 2828.430176 326.633728 2478.251953 328.242645 2706.007568 370.346436 151616.609375 388.262787 9900.674805 388.318176 3428.3479 388.357697 34023.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016347587 PEPMASS=392.292 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C20H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25-26(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H2,22,23,24)/b10-9- INCHIAUX=JCQMKPNVMZIJAC-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:4633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347587 SCANS=4560 53.142551 1906.82251 53.194641 1899.516724 55.055779 2089.878418 57.070549 2444.812744 69.070457 4578.586914 71.086418 2843.784912 83.086128 5771.90332 92.55275 2664.551025 95.086021 6446.995605 97.10186 2860.744629 114.520348 2893.33374 117.177887 2406.442139 120.655006 2339.047119 131.890594 2384.34082 139.109512 2614.820068 147.93074 2498.788086 149.023346 48437.277344 150.026733 20796.490234 151.075485 12909.523438 167.033829 4485.59082 168.037079 3945.942383 294.315216 278763.0625 302.058655 2765.378906 324.421356 2589.274902 392.291962 62341.523438 392.351593 12986.77832 END IONS BEGIN IONS TITLE=CCMSLIB00016347588 PEPMASS=392.292 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C20H42NO4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25-26(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H2,22,23,24)/b10-9- INCHIAUX=JCQMKPNVMZIJAC-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347588 SCANS=4561 54.379059 8692.383789 55.055149 21830.304688 57.07066 14594.857422 58.065868 27909.396484 67.054848 19663.033203 69.070686 62645.453125 73.578232 21771.412109 76.468452 9731.927734 81.07061 52802.757812 83.086166 64924.414062 84.081253 43408.304688 84.197617 8851.233398 91.053841 9078.006836 92.548019 26385.082031 92.554482 37930.875 95.08625 50963.308594 95.192482 10859.413086 97.101433 43936.660156 98.096779 39134.507812 99.764359 8611.24707 106.065559 46762.449219 106.714432 10838.038086 107.068581 23123.501953 109.101486 54386.339844 111.117027 15835.071289 112.112488 15795.65332 117.576157 9434.827148 119.641586 8437.59082 136.103546 10406.991211 142.122055 9752.817383 156.284775 12197.014648 160.042511 16080.330078 162.594727 9631.486328 175.058136 16641.345703 192.047485 9584.503906 196.206512 15951.024414 222.512604 9577.209961 294.246674 33310.679688 294.315216 5820956.0 294.36795 28656.375 294.384216 40142.277344 346.321564 13997.643555 351.117279 13230.961914 377.383759 11954.239258 392.291595 1269889.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347589 PEPMASS=436.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19-28-29(25,26)27/h9-10,20,22H,2-8,11-19H2,1H3,(H,23,24)(H2,25,26,27)/b10-9-/t20-/m0/s1 INCHIAUX=NRGRQNRSRLXUBD-QJRAZLAKSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347589 SCANS=4562 50.786041 2150.298828 50.81464 2003.410522 51.017479 2312.546387 55.054859 2416.208252 56.04998 2320.037842 57.070381 6026.311035 67.14772 2387.973877 67.867393 2254.753906 69.070587 14923.466797 69.808357 2356.886719 70.065918 15346.796875 73.165314 2438.96167 81.069946 6949.480469 83.086166 19117.167969 84.044487 3006.32251 84.08107 3363.103027 84.574997 3089.790283 88.039848 49241.40625 92.553337 13847.351562 93.070053 2826.054932 95.085518 11264.720703 97.101646 17148.445312 100.038834 3289.888916 102.055412 14965.280273 109.101028 6088.641602 111.116661 7613.512207 121.100922 2685.668945 123.116333 3374.675781 124.1101 2956.428223 124.93737 4147.930664 128.070053 3073.970459 142.085754 9847.724609 142.947571 3237.205078 151.902802 2879.715088 156.100937 5421.556152 166.085541 2951.264648 192.393555 2579.269531 196.205933 3745.849854 266.282959 9692.310547 278.283783 9116.149414 292.299316 150380.828125 294.314941 3442.324707 320.29364 29319.894531 338.304749 895015.375 390.276276 7421.773438 418.246796 3186.164795 418.36261 8742.09668 420.458252 3294.401855 436.234161 2187.201904 436.281921 97955.28125 436.368408 4155.357422 END IONS BEGIN IONS TITLE=CCMSLIB00016347590 PEPMASS=436.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19-28-29(25,26)27/h9-10,20,22H,2-8,11-19H2,1H3,(H,23,24)(H2,25,26,27)/b10-9-/t20-/m0/s1 INCHIAUX=NRGRQNRSRLXUBD-QJRAZLAKSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:4641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347590 SCANS=4563 52.424641 2103.109863 54.37928 2145.399414 54.445549 1942.69812 56.300331 2052.624023 57.54501 2294.163574 57.867611 2308.289062 70.065292 2251.11792 70.591133 2262.618896 83.085907 3101.657959 88.039871 8038.681152 89.218208 2441.901367 90.97699 3525.330811 92.209862 2414.766357 92.547974 5071.856445 92.554237 8814.856445 97.101929 2928.920654 124.938377 2871.640137 130.347458 2329.243164 132.099518 2565.596191 149.023178 17878.259766 213.111115 2463.684082 292.299347 23599.361328 320.293884 6325.149902 338.304871 174401.53125 418.363922 16431.535156 436.28302 24620.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016347591 PEPMASS=458.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C21H42NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19-28-29(25,26)27/h9-10,20,22H,2-8,11-19H2,1H3,(H,23,24)(H2,25,26,27)/b10-9-/t20-/m0/s1 INCHIAUX=NRGRQNRSRLXUBD-QJRAZLAKSA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347591 SCANS=4564 50.91795 4293.058105 59.026241 3036.516113 63.64468 2126.979736 65.8955 2474.049805 72.393883 2326.402588 79.299156 2265.637207 92.548103 4392.540527 92.554428 8795.790039 93.702812 2545.391357 119.577019 2564.43335 120.966232 466849.0 132.613205 2728.553955 138.976364 10543.924805 208.693619 2677.791504 294.315887 20267.759766 316.297028 50402.292969 332.291412 10078.788086 334.307373 96484.6875 338.303864 6067.076172 360.286621 587538.1875 395.398529 8992.591797 458.263947 71310.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347592 PEPMASS=450.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C22H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22(24)25)20(2)29-30(26,27)28/h10-11,20-21,23H,3-9,12-19H2,1-2H3,(H,24,25)(H2,26,27,28)/b11-10-/t20-,21+/m1/s1 INCHIAUX=JBNFLPBJFFYVJT-KGQOZSFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347592 SCANS=4565 51.60355 2044.2771 56.050369 2858.984375 60.154999 2003.367798 63.12196 2204.093506 69.070587 6726.668457 70.065643 3000.4646 71.086388 2311.987061 83.08606 11267.820312 88.075867 2578.804932 92.552963 3515.666992 97.101501 6873.935059 98.060692 2689.20459 102.055229 13100.871094 102.263931 2834.956299 116.070663 16938.023438 117.166397 2320.733643 138.753113 2872.866455 160.531967 2698.049805 182.358917 2791.015137 194.51474 2746.31543 208.628006 2934.473877 213.551987 3311.152588 278.284088 2995.901855 306.315247 62718.761719 308.333008 4709.053223 334.309296 27704.769531 348.444336 2738.246826 352.320435 443983.25 425.759827 2747.948242 450.299713 21073.908203 END IONS BEGIN IONS TITLE=CCMSLIB00016347593 PEPMASS=450.298 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C22H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22(24)25)20(2)29-30(26,27)28/h10-11,20-21,23H,3-9,12-19H2,1-2H3,(H,24,25)(H2,26,27,28)/b11-10-/t20-,21+/m1/s1 INCHIAUX=JBNFLPBJFFYVJT-KGQOZSFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347593 SCANS=4566 55.055031 5342.786133 56.632332 2530.381348 57.07061 2890.350098 57.796162 2099.688965 58.065788 2505.334717 64.92186 2713.970459 69.070518 9462.94043 71.086433 2917.845703 73.065331 9733.323242 75.982224 2220.030029 83.086128 13784.996094 85.101418 2817.746826 88.07666 2469.784912 90.029533 2317.014893 92.54866 5664.817383 92.55497 8434.692383 95.085762 3193.325195 97.101479 10568.806641 98.060333 3057.025879 102.055412 18173.378906 109.101143 2935.199951 111.117088 4516.693359 116.070793 25351.314453 135.037445 2648.049072 145.12175 6084.910645 175.840881 2398.583008 184.636185 2573.983643 278.284332 5410.890137 306.315155 75073.25 308.329468 4045.156738 334.309387 40343.785156 352.320496 596922.1875 414.545715 3383.219482 432.344971 8421.973633 450.300964 25007.0 450.357544 4262.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016347594 PEPMASS=472.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C22H44NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(22(24)25)20(2)29-30(26,27)28/h10-11,20-21,23H,3-9,12-19H2,1-2H3,(H,24,25)(H2,26,27,28)/b11-10-/t20-,21+/m1/s1 INCHIAUX=JBNFLPBJFFYVJT-KGQOZSFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch3_P7_C6.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347594 SCANS=4567 51.360611 2642.4729 52.475189 5018.363281 71.982712 34146.332031 85.019096 41423.914062 86.015404 71573.617188 90.977173 102295.390625 92.552261 16570.785156 93.573807 3783.225098 103.999519 3892.706299 109.868828 3474.53418 113.02739 2750.907715 115.557854 3132.606445 120.957451 3245.918457 120.966263 110558.109375 138.976212 4309.258301 146.799774 3146.146973 148.074814 5149.16748 153.005356 3456.893555 158.963852 48639.128906 185.433701 3333.758545 204.065781 4642.895996 207.956696 68890.3125 216.030365 5259.384277 220.993362 38594.007812 221.989517 60421.558594 306.315582 4794.768555 308.330627 12015.477539 318.314148 12367.875977 330.311432 24939.556641 346.306946 12180.385742 348.323212 371521.5 352.321106 14006.071289 374.302399 1015796.5625 426.275848 4052.571533 472.279419 114082.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016347595 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-4-6-7-8-10(5-2)12-9(3)11(13)14/h9-10,12H,4-8H2,1-3H3,(H,13,14) INCHIAUX=MBBGAQSJSGNDFX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347595 SCANS=4568 50.395599 36461.441406 57.070759 1843074.125 63.636639 44753.8125 67.644737 38845.222656 71.086273 2400934.25 71.090302 114125.9375 84.364502 48157.453125 86.09684 58121.078125 90.043999 71149.046875 90.055511 15430595.0 92.549698 84508.507812 133.878082 49316.726562 156.174881 277607.75 202.180038 7769223.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347596 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-5-6-8-11(4-2)18-14(16)17-10-7-9-12(15)13(19)20/h11-12H,3-10,15H2,1-2H3,(H,19,20)(H3,16,17,18) INCHIAUX=ORDXNXQQPSFNQJ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347596 SCANS=4569 57.070801 67263.453125 57.321701 17347.408203 60.056511 286628.28125 70.065887 1790009.125 70.069054 25673.523438 71.049843 28059.177734 71.086288 104437.710938 72.077423 25662.257812 72.081512 1020663.75 72.084686 14393.345703 72.085709 21545.701172 86.502769 13225.992188 87.079742 23570.130859 88.07653 31610.339844 92.549019 36485.632812 92.554787 25153.960938 97.076523 328132.625 98.060463 156646.3125 101.619476 13986.041992 104.377998 13606.629883 112.076187 129709.039062 112.087227 1616450.5 112.093498 21457.611328 112.112358 288248.8125 113.071327 101624.429688 114.102837 3441858.0 114.128059 77240.523438 115.086861 266518.25 116.070831 3103962.5 118.086472 128303.695312 128.08194 26874.652344 128.143982 14693.762695 129.102341 227244.765625 130.089493 45909.214844 130.097504 1928986.75 130.158859 113698.976562 132.08078 35033.730469 135.706284 14909.246094 140.081894 80270.601562 141.065781 45320.722656 141.729538 14981.870117 142.159012 67117.546875 151.410995 12703.631836 156.101196 51741.09375 156.138138 55079.90625 157.097046 32546.701172 157.13356 96857.890625 158.092331 3138696.5 158.117371 1404734.25 174.110977 57843.023438 175.105667 153179.1875 175.12059 150472.5 175.143494 15014.467773 182.190643 97873.53125 184.205872 1384228.0 188.070724 59512.234375 204.935623 16046.765625 209.200928 20174.070312 209.997833 14794.259766 210.185333 175142.390625 224.211517 58965.367188 226.227661 45713.671875 227.211655 213309.859375 228.195618 3695200.25 241.238586 461354.96875 243.253952 210471.515625 269.233063 495828.15625 269.259064 112452.148438 270.215942 100750.71875 287.1763 74948.234375 287.243652 9632409.0 287.267914 439751.0 287.329651 28064.564453 END IONS BEGIN IONS TITLE=CCMSLIB00016347597 PEPMASS=309.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-5-6-8-11(4-2)18-14(16)17-10-7-9-12(15)13(19)20/h11-12H,3-10,15H2,1-2H3,(H,19,20)(H3,16,17,18) INCHIAUX=ORDXNXQQPSFNQJ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347597 SCANS=4570 63.790199 2585.731445 69.603142 2601.531738 70.78904 2948.038818 71.286346 2855.25293 72.802567 3588.754883 77.305153 4243.359863 80.517242 3117.595215 91.542702 2927.831787 92.047447 12783.651367 92.54998 4875.573242 121.02594 8698.276367 121.064919 4232.56543 134.069214 3116.639648 135.052673 12527.176758 137.06842 25289.070312 138.05246 152650.203125 139.000046 60667.207031 139.055786 7640.993652 150.063705 44897.628906 151.094818 3292.460449 152.079346 42625.96875 156.026413 6479.285645 162.035858 10636.012695 162.063644 1367048.625 163.047852 24470.308594 164.141251 3400.185791 167.422867 3074.824463 178.069138 3004.373535 178.081985 19489.433594 179.090149 49755.160156 180.074158 1086649.625 182.190079 16253.072266 197.100342 12732.378906 203.09053 5126.684082 204.172028 49827.253906 208.130737 11306.019531 221.19809 5824.973145 231.18309 12926.117188 232.166534 14712.399414 243.253952 7932.099121 246.193848 4832.409668 249.19342 399368.5625 250.124313 4262.626465 250.177399 693536.4375 251.18042 5312.82373 263.220856 23663.220703 265.235199 15030.111328 267.204041 40259.382812 268.151642 245375.046875 268.207001 59523.074219 273.205048 4653.856445 274.188965 9172.902344 281.220184 5481.358887 291.215057 1056823.625 291.282318 7056.117188 292.199219 45786.402344 309.225586 1804599.5 309.284851 8250.610352 309.299866 12666.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016347598 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-5-6-8-11(4-2)18-12(13(19)20)9-7-10-17-14(15)16/h11-12,18H,3-10H2,1-2H3,(H,19,20)(H4,15,16,17) INCHIAUX=PHTFQJWDNGOJKR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347598 SCANS=4571 57.070801 67263.453125 57.321701 17347.408203 60.056511 286628.28125 70.065887 1790009.125 70.069054 25673.523438 71.049843 28059.177734 71.086288 104437.710938 72.077423 25662.257812 72.081512 1020663.75 72.084686 14393.345703 72.085709 21545.701172 86.502769 13225.992188 87.079742 23570.130859 88.07653 31610.339844 92.549019 36485.632812 92.554787 25153.960938 97.076523 328132.625 98.060463 156646.3125 101.619476 13986.041992 104.377998 13606.629883 112.076187 129709.039062 112.087227 1616450.5 112.093498 21457.611328 112.112358 288248.8125 113.071327 101624.429688 114.102837 3441858.0 114.128059 77240.523438 115.086861 266518.25 116.070831 3103962.5 118.086472 128303.695312 128.08194 26874.652344 128.143982 14693.762695 129.102341 227244.765625 130.089493 45909.214844 130.097504 1928986.75 130.158859 113698.976562 132.08078 35033.730469 135.706284 14909.246094 140.081894 80270.601562 141.065781 45320.722656 141.729538 14981.870117 142.159012 67117.546875 151.410995 12703.631836 156.101196 51741.09375 156.138138 55079.90625 157.097046 32546.701172 157.13356 96857.890625 158.092331 3138696.5 158.117371 1404734.25 174.110977 57843.023438 175.105667 153179.1875 175.12059 150472.5 175.143494 15014.467773 182.190643 97873.53125 184.205872 1384228.0 188.070724 59512.234375 204.935623 16046.765625 209.200928 20174.070312 209.997833 14794.259766 210.185333 175142.390625 224.211517 58965.367188 226.227661 45713.671875 227.211655 213309.859375 228.195618 3695200.25 241.238586 461354.96875 243.253952 210471.515625 269.233063 495828.15625 269.259064 112452.148438 270.215942 100750.71875 287.1763 74948.234375 287.243652 9632409.0 287.267914 439751.0 287.329651 28064.564453 END IONS BEGIN IONS TITLE=CCMSLIB00016347599 PEPMASS=309.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-5-6-8-11(4-2)18-12(13(19)20)9-7-10-17-14(15)16/h11-12,18H,3-10H2,1-2H3,(H,19,20)(H4,15,16,17) INCHIAUX=PHTFQJWDNGOJKR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347599 SCANS=4572 63.790199 2585.731445 69.603142 2601.531738 70.78904 2948.038818 71.286346 2855.25293 72.802567 3588.754883 77.305153 4243.359863 80.517242 3117.595215 91.542702 2927.831787 92.047447 12783.651367 92.54998 4875.573242 121.02594 8698.276367 121.064919 4232.56543 134.069214 3116.639648 135.052673 12527.176758 137.06842 25289.070312 138.05246 152650.203125 139.000046 60667.207031 139.055786 7640.993652 150.063705 44897.628906 151.094818 3292.460449 152.079346 42625.96875 156.026413 6479.285645 162.035858 10636.012695 162.063644 1367048.625 163.047852 24470.308594 164.141251 3400.185791 167.422867 3074.824463 178.069138 3004.373535 178.081985 19489.433594 179.090149 49755.160156 180.074158 1086649.625 182.190079 16253.072266 197.100342 12732.378906 203.09053 5126.684082 204.172028 49827.253906 208.130737 11306.019531 221.19809 5824.973145 231.18309 12926.117188 232.166534 14712.399414 243.253952 7932.099121 246.193848 4832.409668 249.19342 399368.5625 250.124313 4262.626465 250.177399 693536.4375 251.18042 5312.82373 263.220856 23663.220703 265.235199 15030.111328 267.204041 40259.382812 268.151642 245375.046875 268.207001 59523.074219 273.205048 4653.856445 274.188965 9172.902344 281.220184 5481.358887 291.215057 1056823.625 291.282318 7056.117188 292.199219 45786.402344 309.225586 1804599.5 309.284851 8250.610352 309.299866 12666.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016347600 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-Octanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-5-6-7-9(4-2)14-10(12(16)17)8-11(13)15/h9-10,14H,3-8H2,1-2H3,(H2,13,15)(H,16,17) INCHIAUX=HBMGXRWQTAPYLF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347600 SCANS=4573 53.805031 4922.469727 55.54525 5730.361328 55.547859 5244.025879 57.070808 93824.492188 58.074039 21523.146484 68.866707 5497.883789 69.070587 11867.56543 70.06591 149711.65625 70.073967 8364.417969 71.082558 10026.164062 71.086288 162563.4375 72.081306 7388.637207 72.089622 34408.445312 74.020561 10697.176758 74.024399 160968.15625 86.097069 797755.125 87.055908 537337.1875 87.094421 22318.134766 87.100319 419606.5 88.039886 53295.929688 92.55278 14700.655273 100.112549 134719.96875 115.086861 176663.875 116.034561 133813.578125 116.070892 362438.5625 118.086807 30247.566406 129.102417 39876.492188 130.050171 8007.958984 130.086258 9108.334961 130.159317 61693.515625 132.101974 520632.375 133.060822 1322560.875 133.105499 409310.75 134.045532 6754.603516 175.107849 26145.328125 186.13501 7204.262207 186.148834 497522.78125 199.18045 53418.234375 199.225235 78392.5 217.181213 18808.046875 221.988556 8005.180176 227.2117 170133.46875 227.233063 10452.378906 228.161011 12636.706055 228.195679 208477.0625 231.333237 7060.888672 245.145218 37139.980469 245.16539 13546.018555 245.186249 1233065.75 245.229858 1284883.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347601 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-Octanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-5-6-7-9(4-2)14-10(12(16)17)8-11(13)15/h9-10,14H,3-8H2,1-2H3,(H2,13,15)(H,16,17) INCHIAUX=HBMGXRWQTAPYLF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347601 SCANS=4574 53.810341 9418.28125 57.070789 137727.59375 61.304749 25858.109375 70.058067 25692.943359 70.065903 3906664.0 71.049889 11769.682617 71.08625 240710.5625 72.081459 27760.068359 74.024406 48016.773438 87.055931 123237.039062 87.092117 22763.978516 88.076218 22055.076172 92.55172 21058.28125 97.076561 60048.585938 98.060806 13416.188477 104.69104 12631.09668 115.086884 1911403.375 116.034592 31937.763672 116.05368 64163.105469 116.064362 101473.46875 116.070862 9154689.0 130.086273 27206.044922 130.151794 43988.039062 130.159073 2393508.0 133.060913 276312.25 133.07045 20244.082031 133.097183 56035.960938 182.190536 100823.179688 186.148514 172057.234375 199.216766 23940.345703 200.200226 99598.992188 227.211548 1827900.125 228.195648 2318773.0 238.0383 14101.570312 245.143341 53155.90625 245.169098 38325.476562 245.186798 214599.390625 245.222122 10348462.0 245.273758 63647.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016347602 PEPMASS=267.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-5-6-7-9(4-2)14-10(12(16)17)8-11(13)15/h9-10,14H,3-8H2,1-2H3,(H2,13,15)(H,16,17) INCHIAUX=HBMGXRWQTAPYLF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347602 SCANS=4575 52.765621 1627.429321 54.369068 1576.670654 56.05024 6807.652832 57.07098 2141.522461 63.967331 1788.901855 82.301903 1799.833008 83.060966 6528.986328 90.037758 46712.980469 92.551437 15887.052734 95.06105 14908.959961 98.984871 5493.461914 102.055939 2698.33252 104.053223 19731.132812 109.614708 2065.951172 110.060478 3400.458496 110.071609 188757.21875 110.079453 4596.505859 111.074753 5181.186035 112.087219 6815.607422 118.032242 4073.375 120.990059 2503.785645 133.031921 26410.460938 138.016113 79274.21875 138.024719 1496.63855 138.052383 33418.507812 150.046066 4089.783447 150.058334 110025.367188 152.117889 2581.996826 155.042191 2763.592041 156.066132 2915.285645 156.076706 151204.703125 164.141006 42605.273438 173.074234 6904.725586 182.151413 5570.069336 208.130676 205690.078125 219.079407 3311.440186 221.077087 3169.013672 221.183884 13633.663086 222.196289 114238.476562 223.177689 5109.974121 223.19928 6930.680664 224.211975 8209.615234 232.129379 3935.388428 249.072815 9034.064453 249.194016 4136.449707 250.178055 9195.936523 267.083893 16653.408203 267.167725 178208.203125 267.203461 74836.226562 268.201782 202560.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016347603 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-3-5-6-7-9(4-2)13-10(12(16)17)8-11(14)15/h9-10,13H,3-8H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=WPCRKDOHMIXTIM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347603 SCANS=4576 50.765331 43288.175781 57.070782 1469877.75 57.07365 65429.207031 64.569443 40637.851562 70.029541 75274.429688 70.065933 328682.28125 71.069321 127555.039062 71.086304 2385288.0 74.024391 3548885.0 76.871162 45557.757812 87.055977 62216.480469 88.039886 9377078.0 92.552658 150663.1875 115.087013 192583.328125 116.0345 9531932.0 116.070976 684686.4375 116.090027 68738.945312 117.067642 52641.945312 117.074371 462079.0 130.013 51319.246094 131.162888 136223.65625 134.017639 80421.328125 134.023788 183176.8125 134.044815 26375514.0 137.237747 48532.34375 186.148605 247151.46875 187.688538 51691.710938 200.164917 162956.390625 228.214935 313404.5625 229.200027 274336.90625 235.945892 49817.789062 246.1698 12999407.0 246.196747 117464.625 246.22403 1140806.625 250.222824 64766.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016347604 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=ZSIBIOXAHZUUAQ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347604 SCANS=4577 54.690338 14380.330078 56.050442 32455.548828 57.068062 24780.289062 57.070801 311833.34375 57.116261 12206.985352 59.785149 12362.862305 62.32214 12545.271484 65.045486 13846.719727 67.111107 13465.116211 67.459991 13500.619141 67.495567 14135.697266 69.070633 21144.007812 70.065857 29920.548828 71.083122 14242.771484 71.086304 510683.78125 72.089752 32090.162109 72.642723 15412.204102 84.045021 2370419.75 84.081444 283588.5625 85.028976 62021.78125 85.043007 27481.574219 85.04834 273239.34375 85.084717 154153.984375 86.09726 18080.777344 88.039917 83432.25 92.551117 25502.457031 101.071388 199318.484375 102.037872 27666.96875 102.055367 1911926.875 102.074783 67895.945312 103.058723 33410.648438 103.926826 17860.476562 104.053139 16798.384766 105.106743 15014.208984 110.551537 17823.146484 111.044884 25643.703125 114.12809 34115.792969 115.131287 45121.007812 120.011307 34802.808594 120.066071 14714.171875 129.102081 21224.064453 130.030182 36182.429688 130.033981 42845.289062 130.049957 8156261.5 130.070389 64266.914062 130.086227 328569.875 130.105621 23262.107422 130.158798 40082.558594 131.033249 66251.914062 131.053482 2363666.0 131.08989 256611.3125 131.162704 62575.585938 133.031693 42134.894531 147.063599 16110.545898 147.076294 749393.9375 147.112808 40031.011719 148.041443 84106.820312 148.060394 4864998.5 148.078064 452077.875 150.058197 18364.138672 158.099457 65910.304688 186.094696 88115.375 197.172134 44940.003906 200.164719 22743.017578 201.168045 26219.53125 202.086319 29127.892578 213.195801 34048.949219 214.179764 90231.773438 214.199234 326163.1875 242.176315 18050.822266 242.230286 50602.695312 243.17836 133404.875 243.213928 69769.359375 260.184601 4179974.0 260.205292 3339774.25 260.241241 617595.125 260.262512 27943.289062 260.279419 23790.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016347605 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-5-6-7-10(4-2)14-11(13(17)18)8-9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=ZSIBIOXAHZUUAQ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347605 SCANS=4578 54.30027 27335.748047 57.070782 453284.9375 62.291698 26055.923828 70.065773 57745.773438 71.082619 44722.992188 71.086281 740015.5 71.261513 42642.542969 84.039787 77883.0 84.045013 2743332.75 84.048943 44536.234375 84.050293 57973.3125 84.081352 415087.09375 85.029167 37743.351562 85.084618 208012.890625 92.548439 44439.257812 92.553467 53593.871094 102.055359 3073779.25 104.399391 30043.091797 129.101624 32028.583984 130.049911 7693836.5 130.086411 563559.625 131.033829 102494.398438 131.053162 79359.296875 131.089737 419829.6875 136.165955 33733.3125 142.137695 36729.058594 147.112564 54535.839844 148.060333 7957639.0 148.115387 41206.652344 167.974762 32439.238281 214.180099 160263.203125 223.728287 32858.035156 242.229721 87342.914062 243.214081 103268.054688 260.185303 9223927.0 260.241119 1330991.75 260.261536 23026.460938 264.03009 34666.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016347606 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-3-5-6-7-10(4-2)15-11(13(17)18)8-9-12(14)16/h10-11,15H,3-9H2,1-2H3,(H2,14,16)(H,17,18) INCHIAUX=RTBVWGFFMHZEEC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347606 SCANS=4579 50.23579 56961.613281 50.981869 56119.292969 51.325932 65744.867188 56.050381 76451.820312 57.07082 449483.65625 64.799461 105501.3125 67.679482 57063.523438 70.065964 101499.882812 71.086327 1002798.625 72.041153 70395.765625 74.927071 62289.152344 84.045013 7629184.0 84.076347 137153.734375 84.081398 2756821.75 84.085312 45192.109375 85.028877 133536.078125 88.039879 97435.335938 88.17495 62539.71875 92.551888 240335.640625 92.965553 58894.875 101.07135 2357778.0 101.078072 105448.585938 102.055481 711535.375 107.996063 63945.480469 112.889214 80688.390625 114.128014 721632.5625 129.10231 310738.0625 130.029617 317704.21875 130.049957 49741556.0 130.076553 102165.125 130.086273 3235870.75 130.095947 145747.8125 130.158981 806525.25 147.076385 9355773.0 147.112747 562915.375 147.555008 65732.9375 148.060349 120600.460938 196.16925 465582.46875 200.164658 323412.21875 203.902527 74733.320312 213.18013 66516.507812 213.196014 3283748.5 213.216766 165883.4375 241.22699 317321.78125 242.174774 913356.625 242.211258 569858.6875 242.233047 93631.859375 259.144836 263114.90625 259.201447 34835256.0 259.237152 3797023.25 259.260468 165148.21875 259.274414 109665.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016347607 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-3-5-6-7-10(4-2)15-11(13(17)18)8-9-12(14)16/h10-11,15H,3-9H2,1-2H3,(H2,14,16)(H,17,18) INCHIAUX=RTBVWGFFMHZEEC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347607 SCANS=4580 51.127522 38117.6875 57.07082 329245.03125 59.139641 34708.40625 61.4767 34836.460938 64.631432 30667.041016 64.799347 89093.507812 64.802673 28770.826172 71.086273 725179.375 84.044991 5240142.0 84.050232 101255.289062 84.081444 227131.671875 85.029068 75311.578125 87.841331 31394.824219 92.553093 121764.320312 101.066231 39830.117188 101.071312 1745024.875 102.05542 369407.125 103.923653 37273.265625 120.266586 42669.730469 130.012405 59141.820312 130.029587 230989.359375 130.049911 37096552.0 130.070511 244559.96875 130.0755 71037.65625 130.086273 308298.28125 130.093826 50091.609375 130.159058 504057.625 147.076309 7676197.5 147.112808 39432.191406 148.060364 94536.929688 159.089951 40111.738281 196.169205 293999.96875 213.195923 2794357.5 213.216751 89851.882812 223.217987 40473.25 241.226303 54403.824219 242.174637 715021.75 259.144684 221502.796875 259.155609 165869.515625 259.201355 31502992.0 259.231354 503330.28125 259.241272 385398.46875 259.259033 177144.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016347608 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-3-5-6-7-10(4-2)15-11(13(17)18)8-9-12(14)16/h10-11,15H,3-9H2,1-2H3,(H2,14,16)(H,17,18) INCHIAUX=RTBVWGFFMHZEEC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347608 SCANS=4581 51.062809 15691.966797 57.830311 16013.318359 70.295029 26752.746094 72.749313 16904.732422 81.019417 54921.941406 81.197144 19788.699219 88.957497 17050.806641 92.552742 57947.246094 123.053162 27126.935547 124.037018 1452490.625 124.060768 23108.240234 151.047714 657600.0 151.059677 35368.878906 152.031784 1256533.25 169.058136 197298.546875 213.197113 19795.21875 234.607834 19093.027344 235.177475 134097.359375 236.161835 144169.4375 237.193756 209052.4375 263.172729 3569542.0 264.15686 1059301.0 275.794189 20580.869141 281.118683 109721.789062 281.13446 57381.8125 281.183289 13527233.0 281.210175 344386.9375 281.235504 44951.410156 281.247559 70238.421875 282.167633 41518.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016347609 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-3-5-6-7-9(4-2)11-8-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13) INCHIAUX=XATIJWZHFZNNIP-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347609 SCANS=4582 55.626621 17261.482422 56.05043 31184.296875 57.070789 1915443.0 71.086319 2816505.25 72.081444 40233.609375 76.028503 26975.123047 76.031143 80645.734375 76.04007 11626013.0 76.046997 48611.050781 76.049156 79121.492188 84.86689 20352.916016 86.097137 161810.09375 90.037827 546570.8125 92.549751 70229.21875 104.053238 49394.308594 118.03244 373498.59375 118.086563 28065.648438 126.127892 229540.234375 129.102127 32840.296875 132.101944 64359.800781 142.159119 331039.28125 146.060257 62641.355469 160.115433 4311145.5 170.100006 61491.820312 171.309265 23734.521484 188.073135 34441.589844 188.093597 22317.144531 188.110413 987477.5625 188.127472 37010.808594 188.164505 3633147.0 198.515747 21268.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016347610 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-3-5-6-7-9(4-2)11-8-10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13) INCHIAUX=XATIJWZHFZNNIP-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347610 SCANS=4583 57.07077 1987679.25 57.073669 84867.554688 71.086281 2688831.5 71.090286 109739.617188 74.879288 44005.453125 76.040031 11852214.0 86.096786 41447.109375 87.018661 44616.3125 92.550102 150878.21875 92.555847 74770.570312 100.047737 48177.164062 101.423058 42119.011719 129.456711 47713.230469 142.158966 90787.507812 171.112411 110678.835938 188.164536 3943212.0 188.554764 48886.316406 200.238266 47410.105469 207.163605 45681.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016347611 PEPMASS=287.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H30N2O3/c1-5-7-8-9-12(6-2)16-10-13(18)17-14(11(3)4)15(19)20/h11-12,14,16H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1 INCHIAUX=OZEAJNXFGDJNLW-PYMCNQPYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347611 SCANS=4584 53.96011 326922.375 55.055191 571247.9375 57.070782 2663205.75 58.902241 286792.125 58.918301 375914.34375 62.219429 313947.3125 63.644451 279600.71875 65.586151 303306.375 67.596268 363198.6875 69.035637 294368.875 70.065742 495158.28125 71.086304 3701668.75 72.077423 449287.3125 72.081558 23306088.0 72.085663 661787.4375 72.456001 326089.75 92.550232 1211286.0 112.087486 540392.375 114.102898 1219968.5 116.07119 922364.375 118.086517 69658616.0 129.102356 149388688.0 129.122208 948908.125 130.098114 563071.75 142.159088 46100176.0 150.878983 314875.90625 157.097183 18909096.0 158.092514 1577105.5 158.117233 455139.96875 175.107681 92170384.0 184.206558 588274.4375 185.795502 340435.03125 228.195572 1165168.25 241.227737 1289389.625 267.923981 441396.8125 287.232635 129910392.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347612 PEPMASS=287.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H30N2O3/c1-5-7-8-9-12(6-2)16-10-13(18)17-14(11(3)4)15(19)20/h11-12,14,16H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1 INCHIAUX=OZEAJNXFGDJNLW-PYMCNQPYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347612 SCANS=4585 53.086781 55598.90625 53.56778 44632.320312 55.054989 67923.984375 57.070709 327310.5625 61.73819 46266.023438 62.013351 46856.4375 66.378647 51259.410156 71.086273 453566.71875 72.077309 89761.507812 72.08152 3895189.25 72.08567 96806.851562 92.552483 174346.640625 111.411797 53945.101562 112.08741 56765.0625 116.070778 111606.484375 118.086479 10167801.0 120.355988 49785.515625 122.242668 57293.675781 129.10231 22385592.0 129.122177 163644.6875 130.097702 62735.070312 142.142822 82470.953125 142.159027 6550394.0 153.222549 54262.660156 153.484665 63742.375 157.097092 3037541.25 158.092331 89885.679688 175.107635 13951750.0 195.772797 59197.152344 207.781235 56000.113281 207.880814 56692.953125 226.054977 63996.671875 228.195236 436088.71875 241.22731 218293.015625 287.232574 20766230.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347613 PEPMASS=309.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C15H30N2O3/c1-5-7-8-9-12(6-2)16-10-13(18)17-14(11(3)4)15(19)20/h11-12,14,16H,5-10H2,1-4H3,(H,17,18)(H,19,20)/t12?,14-/m0/s1 INCHIAUX=OZEAJNXFGDJNLW-PYMCNQPYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347613 SCANS=4586 52.852379 2081.685059 60.310329 2206.272705 63.706631 1888.258057 64.739113 1986.704346 72.081284 2889.191895 77.302834 3577.694092 83.67849 1985.666016 92.553726 2139.475586 98.021927 2249.737793 117.457993 2279.896973 132.084213 15328.859375 140.068069 272684.625 142.158798 8486.378906 146.075912 2669.499756 153.75618 2273.066162 158.078766 3241.470947 164.141113 6165.675781 181.094345 3133.202148 197.0728 2403.598877 197.088226 11998.227539 198.428925 2241.693604 210.146225 336155.0625 231.240051 2357.089355 247.213104 3561.761963 270.253723 3139.329346 309.137451 11497.820312 309.155426 7409.683105 309.214417 1216145.625 309.329559 4595.623047 327.223877 4618.241699 END IONS BEGIN IONS TITLE=CCMSLIB00016347614 PEPMASS=268.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-3-5-6-7-11(4-2)17-13(14(18)19)8-12-9-15-10-16-12/h9-11,13,17H,3-8H2,1-2H3,(H,15,16)(H,18,19) INCHIAUX=RWZGJHOCVSCYAS-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347614 SCANS=4587 50.584831 326615.21875 54.45026 444676.75 57.068569 454336.5 57.070721 2243024.0 63.33802 410836.09375 67.049553 474960.71875 71.08625 4417045.5 76.588654 375938.90625 77.210876 372583.09375 81.045372 714581.125 82.049667 430529.15625 82.05381 1417996.5 83.060997 10564741.0 83.065903 587709.4375 83.78241 408849.75 87.531868 462387.3125 92.553337 2738236.75 93.045143 2978965.75 95.06089 19612744.0 96.493767 467047.65625 110.055931 2208334.0 110.058723 1006148.25 110.071609 253564992.0 110.087357 1587280.75 110.096443 541427.25 111.055496 979741.0625 112.087257 14322952.0 138.066345 1583341.375 139.049881 1194950.875 142.159012 1017260.6875 152.118347 2655730.75 156.050583 1343319.25 156.06633 3070724.75 156.076736 200547840.0 156.128693 513937.03125 186.147324 497155.125 222.151871 964118.3125 222.196335 151343056.0 224.211899 10788664.0 250.191498 1724506.125 268.141724 2095058.375 268.201721 280344864.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347615 PEPMASS=268.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-3-5-6-7-11(4-2)17-13(14(18)19)8-12-9-15-10-16-12/h9-11,13,17H,3-8H2,1-2H3,(H,15,16)(H,18,19) INCHIAUX=RWZGJHOCVSCYAS-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347615 SCANS=4588 55.548328 215622.015625 57.06834 123029.65625 57.070782 1505265.5 57.07325 138134.953125 65.944099 95514.820312 67.049156 419757.34375 67.052322 115595.421875 68.815773 86237.351562 71.086273 2612458.5 74.024513 152249.671875 81.045448 233293.09375 82.053726 849400.0625 83.060966 7487978.0 83.065018 108663.773438 92.553711 544750.875 93.045288 1310229.0 95.06086 12785641.0 110.042259 213672.828125 110.051323 302841.5 110.055748 1126481.5 110.058884 627702.5625 110.071587 158775664.0 110.084061 1208896.75 110.087242 1163638.375 110.091789 395565.4375 110.096199 228919.375 110.104767 167727.65625 111.055557 488941.96875 112.087196 10099987.0 130.158737 172320.015625 138.066101 1197857.0 139.049942 503316.59375 142.159531 712383.8125 152.118149 1618511.5 156.026962 224998.359375 156.049759 825249.75 156.076721 135149776.0 156.097382 756480.6875 156.103516 871849.375 156.132782 180462.4375 186.148666 403996.75 194.164047 110257.242188 222.150482 580609.5 222.196304 98881088.0 222.231216 583858.9375 222.241608 590969.8125 224.189545 284489.59375 224.211838 7723787.0 250.191315 1120756.125 268.0914 195336.3125 268.140961 1152732.625 268.153717 778374.5 268.201721 196560384.0 268.24826 1258370.75 268.261353 1185296.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347616 PEPMASS=290.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-3-5-6-7-11(4-2)17-13(14(18)19)8-12-9-15-10-16-12/h9-11,13,17H,3-8H2,1-2H3,(H,15,16)(H,18,19) INCHIAUX=RWZGJHOCVSCYAS-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347616 SCANS=4589 72.544838 14158.110352 77.867119 12317.267578 87.288872 11787.890625 90.037712 26186.943359 91.13446 12957.023438 92.551964 96503.328125 105.042221 13968.755859 107.135857 11894.491211 107.8386 12320.236328 110.071823 20037.507812 112.847313 12792.888672 117.042572 532271.875 119.089813 13291.822266 129.101807 15829.62207 131.108154 15228.609375 132.053284 1103207.25 133.037399 904337.8125 133.060989 791381.3125 134.068832 315030.0 134.079086 16483.578125 150.058502 35347.785156 161.031525 72754.390625 164.140945 147874.25 166.654419 14864.78125 177.050476 30423.40625 178.04245 23671.714844 178.058563 789444.5625 178.074554 13644.736328 182.152023 30726.330078 208.130692 385633.96875 209.138824 16221.112305 222.196106 48158.339844 242.246597 15127.768555 244.178268 231975.6875 246.193512 155287.859375 262.188507 53767.875 272.173004 946909.5 290.097351 27002.908203 290.116882 71476.210938 290.183594 10650854.0 290.238129 82396.796875 290.246735 53347.066406 290.270599 26902.277344 308.194031 15338.272461 END IONS BEGIN IONS TITLE=CCMSLIB00016347617 PEPMASS=290.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-3-5-6-7-11(4-2)17-13(14(18)19)8-12-9-15-10-16-12/h9-11,13,17H,3-8H2,1-2H3,(H,15,16)(H,18,19) INCHIAUX=RWZGJHOCVSCYAS-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347617 SCANS=4590 50.10955 10098.69043 50.136768 9935.041016 53.108822 12084.032227 53.225651 11264.806641 53.490898 10758.286133 53.867779 13058.279297 72.54435 37322.449219 72.547829 12937.433594 73.235924 16477.759766 92.549873 37265.367188 92.555344 20246.796875 96.005814 23789.148438 105.042587 27051.236328 110.071518 44882.132812 117.042557 1002417.375 117.049156 11947.199219 124.233437 15193.30957 132.053253 1687947.25 132.061142 18972.587891 133.037308 1362208.375 133.060959 1113801.625 134.068802 504016.03125 138.368362 13759.529297 149.032074 41402.839844 161.03186 103361.976562 164.140854 219173.59375 178.058517 1073501.5 182.151779 32472.582031 208.130676 578155.25 209.138779 24885.265625 217.384796 13619.881836 222.195816 73322.226562 230.112946 35714.457031 244.178314 350380.21875 246.193832 229651.21875 262.189514 70524.203125 272.173035 1275597.625 281.565796 15981.111328 290.097534 35922.683594 290.116028 112799.820312 290.1297 93600.375 290.183563 16028955.0 290.23819 76743.984375 290.251099 127553.9375 290.270844 26731.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347618 PEPMASS=230.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H]1CCSC1=O INCHI=InChI=1S/C12H23NOS/c1-3-5-6-7-10(4-2)13-11-8-9-15-12(11)14/h10-11,13H,3-9H2,1-2H3/t10?,11-/m0/s1 INCHIAUX=SYDJFXBFHDTMQH-DTIOYNMSSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347618 SCANS=4591 52.856491 369662.71875 56.050419 7090922.5 57.07077 13778600.0 57.073029 284500.15625 57.073589 493927.1875 58.737991 357348.875 68.964378 355141.03125 71.086304 18891520.0 72.077461 517062.59375 72.081543 18000534.0 73.011292 2014008.0 78.885536 355816.625 90.026131 1282196.375 90.037773 212208192.0 90.049393 1670807.625 92.548927 1288753.0 92.555038 847997.0 99.962967 382088.1875 100.02182 1305836.25 100.560867 403182.09375 101.006027 1773596.625 111.116989 386284.40625 118.014999 1163194.625 118.032356 184802080.0 118.049423 976701.625 118.086456 21961016.0 118.095047 800751.9375 144.652527 402136.0625 159.12027 1542590.5 184.205811 1053437.5 186.026749 378237.0625 195.379578 486511.21875 202.162308 15192894.0 230.157196 71576272.0 230.211258 18616672.0 233.886536 399954.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347619 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H29NO2/c1-5-8-9-10-12(7-3)15-13(14(16)17)11(4)6-2/h11-13,15H,5-10H2,1-4H3,(H,16,17)/t11-,12?,13-/m0/s1 INCHIAUX=ITYOCNZCJBOIPC-RXTYADHFSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347619 SCANS=4592 57.06813 131039.640625 57.07074 1437097.75 59.62447 46027.78125 61.056068 54689.835938 69.070641 389471.84375 71.086273 2361429.75 71.090263 79897.429688 83.645882 57272.5 86.086212 158538.8125 86.097023 27347202.0 86.105423 167868.375 86.107559 173578.84375 87.055542 76914.25 114.152588 52093.351562 132.101898 22561012.0 132.122284 143518.984375 136.198029 61742.140625 185.164688 201456.578125 198.221436 1945436.5 199.181061 140413.96875 216.17778 364377.96875 244.140427 68184.765625 244.174225 221576.265625 244.226852 26068302.0 244.278122 202001.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016347620 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H29NO2/c1-5-8-9-10-12(7-3)15-13(14(16)17)11(4)6-2/h11-13,15H,5-10H2,1-4H3,(H,16,17)/t11-,12?,13-/m0/s1 INCHIAUX=ITYOCNZCJBOIPC-RXTYADHFSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347620 SCANS=4593 51.540958 1779.543945 57.07085 20154.277344 62.850739 1668.654541 65.430367 1568.435913 69.070587 4954.596191 71.086304 29909.695312 72.08149 4136.068848 73.040466 12256.296875 86.086166 2565.391846 86.097023 334977.5625 87.05587 37267.09375 92.548431 3564.89624 92.554413 6140.369629 93.393646 1945.386353 98.024178 26123.019531 104.052742 4606.601074 114.066467 5387.65332 115.050621 25133.443359 115.086884 6969.221191 119.006233 1905.945312 132.076431 11417.519531 132.101898 268868.34375 150.337433 2047.132568 160.078781 10783.260742 171.185104 2192.539062 175.600327 2187.784668 181.152695 2777.934326 185.14743 2047.881348 185.164688 99568.59375 185.200836 2406.098389 191.646408 2056.908691 198.221649 23193.5625 199.180328 79755.648438 212.000595 2081.608154 212.235229 2841.711914 244.132843 3105.480957 244.20163 58371.019531 244.226364 353719.5625 244.266006 8700.432617 245.031082 2234.746094 245.419449 1887.368042 END IONS BEGIN IONS TITLE=CCMSLIB00016347621 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-11-8-7-10-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=GNOJJORVYWUTGR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347621 SCANS=4594 51.383629 8760.6875 56.05048 22892.726562 56.2346 8077.598633 56.58448 11114.401367 57.070789 158103.828125 59.169788 9358.635742 64.80851 12968.119141 70.065918 191650.625 71.086304 276971.3125 74.896828 11788.477539 84.039902 14472.916992 84.045036 569520.75 84.081421 2764294.0 85.029213 16170.492188 85.065811 14348.883789 87.056129 14920.155273 88.03978 26675.691406 90.037666 15584.240234 92.550247 18087.396484 101.071381 240067.9375 101.107727 26062.304688 102.055313 98085.015625 102.091766 45924.933594 105.55484 10092.073242 112.076103 50564.742188 114.127899 81120.90625 126.163132 10985.015625 129.102371 359209.6875 130.030106 20948.572266 130.049988 4157108.5 130.086319 4284162.5 130.106339 25889.023438 130.121704 10245.424805 130.159012 287346.46875 145.627609 10388.71582 147.07637 780134.0625 147.112808 567583.1875 148.060242 12180.056641 196.169495 29799.277344 196.207474 64364.359375 200.164368 97624.140625 209.200653 115956.4375 213.195892 276229.6875 213.232285 44781.023438 214.216736 30817.652344 223.216721 23819.191406 241.227356 361804.625 241.246078 6974.35498 242.175201 78724.164062 242.211197 534811.875 259.201508 3014965.75 259.237701 4836421.5 259.293762 41607.472656 261.928375 11070.137695 END IONS BEGIN IONS TITLE=CCMSLIB00016347622 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-11-8-7-10-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=GNOJJORVYWUTGR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347622 SCANS=4595 56.05043 28116.527344 57.070782 386031.6875 57.308399 21455.638672 59.444801 27995.097656 60.063961 26344.449219 64.799637 40522.457031 70.062019 54255.367188 70.065826 487052.0 70.069618 38126.539062 71.086288 630753.9375 74.025719 22793.541016 84.045013 2480669.5 84.081413 4709519.5 86.097153 31647.457031 101.07135 809035.625 101.108147 41210.710938 102.055397 208350.171875 102.091797 81232.140625 102.76886 29323.234375 107.911392 34257.117188 112.075958 107609.476562 115.087227 37884.433594 123.958458 30739.152344 129.102264 513472.59375 130.029633 108646.78125 130.049957 16719640.0 130.078598 97308.460938 130.086288 7981236.5 130.158997 675363.4375 147.07637 3129588.25 147.112686 921032.125 148.060913 46862.230469 170.153336 27156.044922 196.169052 169190.796875 196.206009 117481.226562 208.002975 27668.09375 209.201599 279664.84375 213.195923 1104203.25 213.231918 91921.859375 214.216461 115197.210938 223.216675 57697.558594 241.227112 624834.5 242.174942 371428.25 242.211151 1040690.5 259.144714 91456.210938 259.155945 49090.695312 259.201447 12239224.0 259.23761 8948723.0 259.293915 74744.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347623 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-11-8-7-10-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=GNOJJORVYWUTGR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347623 SCANS=4596 53.570381 4919.505371 56.050468 9666.204102 57.068039 10147.143555 57.070751 88636.515625 64.808571 7971.461426 70.066017 7309.952637 71.086243 104492.421875 84.045052 70331.929688 84.081413 1695577.625 85.065361 13151.507812 86.096947 13242.112305 90.037773 11135.808594 92.552132 12511.375977 93.023338 5969.63916 101.071564 28616.140625 101.107613 13430.891602 102.055107 7862.938477 102.09166 26596.96875 112.075951 32014.125 114.128159 17948.707031 118.032661 13981.429688 129.102341 191605.03125 130.049957 781791.0625 130.057861 11470.469727 130.086304 2310920.5 130.149994 12825.423828 130.159073 168891.046875 140.140472 6831.759277 147.076355 203180.28125 147.100769 8991.129883 147.112747 313577.40625 177.200577 7242.217773 184.929153 5913.236816 196.206589 37760.953125 213.195908 75130.515625 213.231445 33919.699219 214.216309 116282.429688 223.216812 13009.884766 241.227249 161211.59375 242.173462 22763.837891 242.211182 191369.796875 252.658142 6536.609863 259.201324 1233941.375 259.237488 3891665.0 259.282959 27121.394531 259.293884 34335.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347624 PEPMASS=281.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-11-8-7-10-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=GNOJJORVYWUTGR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347624 SCANS=4597 56.46582 1882.560303 92.551537 5122.461426 99.370773 2259.065918 105.343369 1947.249268 113.357773 2010.060547 120.081032 3003.162354 121.084534 4220.427734 124.036598 14197.421875 145.08931 3751.619141 146.026962 8599.617188 146.085846 2965.031738 151.047775 8964.490234 152.031754 15254.978516 152.067795 16181.280273 158.084961 16434.380859 159.081268 17377.085938 164.03775 12514.727539 169.09465 8085.581543 185.945282 2066.911377 196.199692 1893.286621 223.199966 2512.396484 263.172699 39326.550781 264.156158 8653.100586 279.204529 3835.634033 281.156006 2869.401855 281.183685 122835.375 281.219696 326697.625 281.287903 4146.663086 END IONS BEGIN IONS TITLE=CCMSLIB00016347625 PEPMASS=281.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-11-8-7-10-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=GNOJJORVYWUTGR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347625 SCANS=4598 51.755589 1717.931274 58.49374 1508.217285 70.304237 4363.321289 75.545517 1841.769775 78.644577 1843.741333 84.080994 2916.667969 85.99485 2264.571533 86.096992 4738.24707 98.164017 1854.963989 106.186211 1976.389404 134.05809 2515.161133 152.068085 64524.523438 169.094742 16251.570312 215.247528 20425.035156 235.213974 13339.435547 245.025452 2197.082764 263.172394 7468.337402 263.207977 9334.935547 264.194153 4194.880859 281.154663 6533.386719 281.166748 4035.749023 281.186981 37015.023438 281.219513 1189585.625 281.284546 8630.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016347626 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-13(14(17)18)10-7-8-11-15/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=VHWMYKGSLYYUKM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347626 SCANS=4599 51.383629 8760.6875 56.05048 22892.726562 56.2346 8077.598633 56.58448 11114.401367 57.070789 158103.828125 59.169788 9358.635742 64.80851 12968.119141 70.065918 191650.625 71.086304 276971.3125 74.896828 11788.477539 84.039902 14472.916992 84.045036 569520.75 84.081421 2764294.0 85.029213 16170.492188 85.065811 14348.883789 87.056129 14920.155273 88.03978 26675.691406 90.037666 15584.240234 92.550247 18087.396484 101.071381 240067.9375 101.107727 26062.304688 102.055313 98085.015625 102.091766 45924.933594 105.55484 10092.073242 112.076103 50564.742188 114.127899 81120.90625 126.163132 10985.015625 129.102371 359209.6875 130.030106 20948.572266 130.049988 4157108.5 130.086319 4284162.5 130.106339 25889.023438 130.121704 10245.424805 130.159012 287346.46875 145.627609 10388.71582 147.07637 780134.0625 147.112808 567583.1875 148.060242 12180.056641 196.169495 29799.277344 196.207474 64364.359375 200.164368 97624.140625 209.200653 115956.4375 213.195892 276229.6875 213.232285 44781.023438 214.216736 30817.652344 223.216721 23819.191406 241.227356 361804.625 241.246078 6974.35498 242.175201 78724.164062 242.211197 534811.875 259.201508 3014965.75 259.237701 4836421.5 259.293762 41607.472656 261.928375 11070.137695 END IONS BEGIN IONS TITLE=CCMSLIB00016347627 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-13(14(17)18)10-7-8-11-15/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=VHWMYKGSLYYUKM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347627 SCANS=4600 56.05043 28116.527344 57.070782 386031.6875 57.308399 21455.638672 59.444801 27995.097656 60.063961 26344.449219 64.799637 40522.457031 70.062019 54255.367188 70.065826 487052.0 70.069618 38126.539062 71.086288 630753.9375 74.025719 22793.541016 84.045013 2480669.5 84.081413 4709519.5 86.097153 31647.457031 101.07135 809035.625 101.108147 41210.710938 102.055397 208350.171875 102.091797 81232.140625 102.76886 29323.234375 107.911392 34257.117188 112.075958 107609.476562 115.087227 37884.433594 123.958458 30739.152344 129.102264 513472.59375 130.029633 108646.78125 130.049957 16719640.0 130.078598 97308.460938 130.086288 7981236.5 130.158997 675363.4375 147.07637 3129588.25 147.112686 921032.125 148.060913 46862.230469 170.153336 27156.044922 196.169052 169190.796875 196.206009 117481.226562 208.002975 27668.09375 209.201599 279664.84375 213.195923 1104203.25 213.231918 91921.859375 214.216461 115197.210938 223.216675 57697.558594 241.227112 624834.5 242.174942 371428.25 242.211151 1040690.5 259.144714 91456.210938 259.155945 49090.695312 259.201447 12239224.0 259.23761 8948723.0 259.293915 74744.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347628 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-13(14(17)18)10-7-8-11-15/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=VHWMYKGSLYYUKM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347628 SCANS=4601 53.570381 4919.505371 56.050468 9666.204102 57.068039 10147.143555 57.070751 88636.515625 64.808571 7971.461426 70.066017 7309.952637 71.086243 104492.421875 84.045052 70331.929688 84.081413 1695577.625 85.065361 13151.507812 86.096947 13242.112305 90.037773 11135.808594 92.552132 12511.375977 93.023338 5969.63916 101.071564 28616.140625 101.107613 13430.891602 102.055107 7862.938477 102.09166 26596.96875 112.075951 32014.125 114.128159 17948.707031 118.032661 13981.429688 129.102341 191605.03125 130.049957 781791.0625 130.057861 11470.469727 130.086304 2310920.5 130.149994 12825.423828 130.159073 168891.046875 140.140472 6831.759277 147.076355 203180.28125 147.100769 8991.129883 147.112747 313577.40625 177.200577 7242.217773 184.929153 5913.236816 196.206589 37760.953125 213.195908 75130.515625 213.231445 33919.699219 214.216309 116282.429688 223.216812 13009.884766 241.227249 161211.59375 242.173462 22763.837891 242.211182 191369.796875 252.658142 6536.609863 259.201324 1233941.375 259.237488 3891665.0 259.282959 27121.394531 259.293884 34335.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347629 PEPMASS=281.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-13(14(17)18)10-7-8-11-15/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=VHWMYKGSLYYUKM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347629 SCANS=4602 56.46582 1882.560303 92.551537 5122.461426 99.370773 2259.065918 105.343369 1947.249268 113.357773 2010.060547 120.081032 3003.162354 121.084534 4220.427734 124.036598 14197.421875 145.08931 3751.619141 146.026962 8599.617188 146.085846 2965.031738 151.047775 8964.490234 152.031754 15254.978516 152.067795 16181.280273 158.084961 16434.380859 159.081268 17377.085938 164.03775 12514.727539 169.09465 8085.581543 185.945282 2066.911377 196.199692 1893.286621 223.199966 2512.396484 263.172699 39326.550781 264.156158 8653.100586 279.204529 3835.634033 281.156006 2869.401855 281.183685 122835.375 281.219696 326697.625 281.287903 4146.663086 END IONS BEGIN IONS TITLE=CCMSLIB00016347630 PEPMASS=281.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-5-6-9-12(4-2)16-13(14(17)18)10-7-8-11-15/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=VHWMYKGSLYYUKM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347630 SCANS=4603 51.755589 1717.931274 58.49374 1508.217285 70.304237 4363.321289 75.545517 1841.769775 78.644577 1843.741333 84.080994 2916.667969 85.99485 2264.571533 86.096992 4738.24707 98.164017 1854.963989 106.186211 1976.389404 134.05809 2515.161133 152.068085 64524.523438 169.094742 16251.570312 215.247528 20425.035156 235.213974 13339.435547 245.025452 2197.082764 263.172394 7468.337402 263.207977 9334.935547 264.194153 4194.880859 281.154663 6533.386719 281.166748 4035.749023 281.186981 37015.023438 281.219513 1189585.625 281.284546 8630.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016347631 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-4-6-7-8-11(5-2)14-12(13(15)16)9-10-17-3/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=RPEHWUSUVUCBNE-KIYNQFGBSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347631 SCANS=4604 56.050381 1977763.875 56.052551 33480.839844 56.487629 17995.462891 57.070782 1354515.375 57.073109 27215.917969 61.00835 49744.695312 61.011429 889510.375 65.544746 72317.445312 71.086304 2555092.0 73.011589 32080.685547 74.024612 74442.539062 74.060799 143695.90625 74.990562 16760.429688 75.0271 28932.625 75.735237 21054.005859 84.044922 100929.25 85.028923 120635.679688 87.026848 589904.5 89.043251 20673.439453 90.037613 103106.382812 92.552078 71135.109375 100.022247 33445.082031 102.055412 2093555.25 104.034843 51356.503906 104.038757 173561.078125 104.041656 122849.921875 104.053268 22302796.0 104.064697 102145.015625 104.06778 151254.6875 104.071983 55234.664062 104.083992 30295.210938 105.001198 61706.367188 105.037361 226826.28125 115.022102 28519.630859 118.033073 34114.792969 123.416977 24734.933594 130.159256 27338.982422 132.047989 50752.425781 132.992966 40172.882812 132.999222 41247.269531 133.005203 83703.992188 133.010956 274610.5625 133.015106 209179.671875 133.031845 33593952.0 133.048508 181880.34375 133.052811 227780.046875 133.058823 71252.265625 133.075302 41682.53125 150.019333 52111.101562 150.026337 83242.953125 150.033356 279993.4375 150.038315 220416.875 150.058334 33615892.0 150.078339 175406.703125 150.083527 215492.1875 150.090729 76708.085938 150.111755 38448.085938 168.174744 83610.320312 214.179642 95087.148438 216.178009 1112958.25 262.109131 73765.460938 262.125427 231612.546875 262.137177 156819.546875 262.18338 31196040.0 262.229645 186216.890625 262.241302 222984.46875 262.257568 63724.265625 262.305206 33418.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016347632 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-4-6-7-8-11(5-2)14-12(13(15)16)9-10-17-3/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=RPEHWUSUVUCBNE-KIYNQFGBSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347632 SCANS=4605 53.603161 33540.066406 56.047619 64902.199219 56.050369 966106.25 57.06815 62146.433594 57.070789 810468.25 57.413921 31337.253906 60.30714 36348.71875 61.01141 296108.625 71.082558 86363.757812 71.086304 1208718.875 71.090218 49453.703125 73.011574 61762.695312 74.024437 49743.871094 74.06057 79957.640625 84.044777 53520.042969 85.028877 59193.4375 87.026947 251606.421875 87.581551 39681.03125 88.039711 37236.777344 90.032143 85941.117188 90.03775 2488753.5 90.043617 47162.910156 90.828552 32170.09375 92.550499 121118.34375 100.022041 758644.0625 102.055412 812027.3125 104.053261 8658853.0 105.037804 50458.273438 118.032379 1133541.75 118.672234 40613.359375 120.079887 41716.515625 132.04776 1195779.25 133.011063 113749.4375 133.031815 13646597.0 150.033524 106213.46875 150.058304 16002701.0 162.094757 36580.371094 168.175537 41461.203125 192.788803 36353.648438 202.161987 182113.390625 214.17923 53595.921875 216.177933 512812.09375 219.738007 41070.988281 262.125458 107380.773438 262.139313 57042.636719 262.183289 16766413.0 262.241089 130904.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347633 PEPMASS=284.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-4-6-7-8-11(5-2)14-12(13(15)16)9-10-17-3/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=RPEHWUSUVUCBNE-KIYNQFGBSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347633 SCANS=4606 50.59409 6013.995117 70.870949 6478.500977 71.040688 17168.423828 71.260857 7813.686035 92.552017 50374.296875 126.035362 8073.561035 127.019089 55555.132812 138.065628 21361.269531 155.013474 87508.90625 155.092728 18888.505859 156.076782 22948.123047 172.040009 96791.625 199.999741 7582.816895 200.019073 8570.856445 203.364594 7632.211426 216.177399 12009.869141 256.17099 8492.959961 284.100464 32517.21875 284.165161 4786324.0 284.231415 28087.304688 284.330383 25846.984375 302.175903 12403.915039 END IONS BEGIN IONS TITLE=CCMSLIB00016347634 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-5-6-8-11(4-2)15-12(13(16)17)9-7-10-14/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=FIAQOUXOHMQIOA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347634 SCANS=4607 57.068489 8918.199219 57.070751 336706.34375 57.073589 14627.178711 60.0452 19273.242188 60.506939 7304.54834 61.295559 20443.394531 70.029404 51226.914062 70.062027 20828.837891 70.065903 418086.3125 70.069008 5621.265137 71.086281 586488.125 72.081444 10885.880859 74.024384 1360787.375 74.072067 17885.974609 79.438393 8152.288574 81.037971 8889.878906 85.101822 8282.953125 87.0448 24697.408203 87.055893 4354918.0 88.039864 515096.8125 92.548798 20083.839844 92.55471 16619.691406 97.07653 18349.251953 98.024109 40516.007812 99.008743 8862.348633 102.055359 38676.445312 107.714493 10010.175781 115.086884 447088.6875 116.034477 1203307.625 116.070839 1695362.25 118.086487 11347.183594 129.102356 14675.914062 130.049774 18007.021484 130.086395 33925.578125 130.150192 10503.293945 130.15921 154097.859375 133.018112 9679.283203 133.020691 10194.439453 133.039795 59629.839844 133.044098 51096.113281 133.060806 10226338.0 133.077148 65295.324219 133.08165 68460.5 133.093979 18395.175781 133.099152 9732.082031 134.045364 14349.06543 144.101669 23956.185547 157.133438 40159.382812 176.882477 9907.397461 182.19043 21846.738281 186.148758 3681032.75 186.18277 25095.767578 199.180328 445707.25 199.198914 18841.410156 204.141724 14443.34668 227.152969 10949.345703 227.211594 463632.40625 228.160538 152517.21875 228.195526 538203.3125 228.213211 8777.586914 233.737015 9452.973633 245.185745 8275360.5 245.221024 453727.65625 245.239502 32233.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016347635 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-5-6-8-11(4-2)15-12(13(16)17)9-7-10-14/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=FIAQOUXOHMQIOA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347635 SCANS=4608 50.404049 3914.549316 54.724171 3645.099365 57.07077 48116.042969 59.832489 4034.793701 61.07159 3750.715088 61.304699 5352.014648 61.391338 3378.352295 70.06588 997703.75 71.086243 84811.859375 72.081459 6063.669434 74.024483 12140.852539 77.176117 4494.759766 77.622513 3969.886719 86.096741 5343.037598 87.055946 49706.539062 87.09214 8237.853516 88.07634 7709.616699 90.144997 4225.175293 92.55201 10931.239258 93.437607 4555.435547 97.076477 30543.097656 98.006638 5368.849121 100.112801 9536.913086 115.086807 929165.5625 116.034561 14576.30957 116.054207 11063.374023 116.061913 11945.165039 116.064392 23903.488281 116.070801 2103895.0 118.065933 5184.200195 130.050339 5903.944336 130.159027 489427.65625 133.060776 121259.3125 133.07048 8007.896484 133.097321 19770.585938 158.117157 4792.886719 176.991989 6487.995117 182.189957 37728.414062 186.1483 41994.257812 189.139008 7688.397461 198.239319 4778.377441 199.179794 6497.774902 200.200607 12984.621094 227.211472 932533.6875 228.195587 1105696.75 245.147049 22981.826172 245.169632 4962.119141 245.18634 117360.921875 245.222015 1929871.5 245.273758 11247.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016347636 PEPMASS=267.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-5-6-8-11(4-2)15-12(13(16)17)9-7-10-14/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=FIAQOUXOHMQIOA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347636 SCANS=4609 50.16608 1726.032959 53.64045 1746.978638 62.825409 1856.712158 66.800377 2538.893311 66.839531 1692.409912 82.407707 2263.903564 86.040894 1766.384399 90.03775 12829.649414 90.977142 3241.686523 92.549843 6625.027832 98.984177 3712.515625 104.053352 4878.416992 110.07148 14567.496094 111.075058 3085.720459 133.03183 5963.094238 136.060303 4007.313965 138.01619 6269.606445 138.052475 459806.0625 150.058289 39034.601562 150.267075 1903.620117 155.078964 6439.208008 156.076706 14363.991211 164.140686 3823.701904 173.073517 3171.136963 182.191071 3280.850098 204.172012 7212.486816 208.130569 20511.242188 221.183121 10062.387695 221.201736 4373.539551 222.196442 6415.696289 223.199051 4318.594727 249.193497 62825.070312 250.177597 119242.914062 267.082977 2995.52124 267.127075 3683.776123 267.172852 5555.290039 267.204163 1014866.625 267.262848 5544.557129 268.201294 12713.149414 268.536469 2254.263672 285.214935 3307.303223 END IONS BEGIN IONS TITLE=CCMSLIB00016347637 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-5-6-8-11(4-2)15-10-7-9-12(14)13(16)17/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=QNUBCRAANKTTST-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347637 SCANS=4610 57.068489 8918.199219 57.070751 336706.34375 57.073589 14627.178711 60.0452 19273.242188 60.506939 7304.54834 61.295559 20443.394531 70.029404 51226.914062 70.062027 20828.837891 70.065903 418086.3125 70.069008 5621.265137 71.086281 586488.125 72.081444 10885.880859 74.024384 1360787.375 74.072067 17885.974609 79.438393 8152.288574 81.037971 8889.878906 85.101822 8282.953125 87.0448 24697.408203 87.055893 4354918.0 88.039864 515096.8125 92.548798 20083.839844 92.55471 16619.691406 97.07653 18349.251953 98.024109 40516.007812 99.008743 8862.348633 102.055359 38676.445312 107.714493 10010.175781 115.086884 447088.6875 116.034477 1203307.625 116.070839 1695362.25 118.086487 11347.183594 129.102356 14675.914062 130.049774 18007.021484 130.086395 33925.578125 130.150192 10503.293945 130.15921 154097.859375 133.018112 9679.283203 133.020691 10194.439453 133.039795 59629.839844 133.044098 51096.113281 133.060806 10226338.0 133.077148 65295.324219 133.08165 68460.5 133.093979 18395.175781 133.099152 9732.082031 134.045364 14349.06543 144.101669 23956.185547 157.133438 40159.382812 176.882477 9907.397461 182.19043 21846.738281 186.148758 3681032.75 186.18277 25095.767578 199.180328 445707.25 199.198914 18841.410156 204.141724 14443.34668 227.152969 10949.345703 227.211594 463632.40625 228.160538 152517.21875 228.195526 538203.3125 228.213211 8777.586914 233.737015 9452.973633 245.185745 8275360.5 245.221024 453727.65625 245.239502 32233.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016347638 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-5-6-8-11(4-2)15-10-7-9-12(14)13(16)17/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=QNUBCRAANKTTST-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347638 SCANS=4611 50.404049 3914.549316 54.724171 3645.099365 57.07077 48116.042969 59.832489 4034.793701 61.07159 3750.715088 61.304699 5352.014648 61.391338 3378.352295 70.06588 997703.75 71.086243 84811.859375 72.081459 6063.669434 74.024483 12140.852539 77.176117 4494.759766 77.622513 3969.886719 86.096741 5343.037598 87.055946 49706.539062 87.09214 8237.853516 88.07634 7709.616699 90.144997 4225.175293 92.55201 10931.239258 93.437607 4555.435547 97.076477 30543.097656 98.006638 5368.849121 100.112801 9536.913086 115.086807 929165.5625 116.034561 14576.30957 116.054207 11063.374023 116.061913 11945.165039 116.064392 23903.488281 116.070801 2103895.0 118.065933 5184.200195 130.050339 5903.944336 130.159027 489427.65625 133.060776 121259.3125 133.07048 8007.896484 133.097321 19770.585938 158.117157 4792.886719 176.991989 6487.995117 182.189957 37728.414062 186.1483 41994.257812 189.139008 7688.397461 198.239319 4778.377441 199.179794 6497.774902 200.200607 12984.621094 227.211472 932533.6875 228.195587 1105696.75 245.147049 22981.826172 245.169632 4962.119141 245.18634 117360.921875 245.222015 1929871.5 245.273758 11247.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016347639 PEPMASS=267.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-5-6-8-11(4-2)15-10-7-9-12(14)13(16)17/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=QNUBCRAANKTTST-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347639 SCANS=4612 50.16608 1726.032959 53.64045 1746.978638 62.825409 1856.712158 66.800377 2538.893311 66.839531 1692.409912 82.407707 2263.903564 86.040894 1766.384399 90.03775 12829.649414 90.977142 3241.686523 92.549843 6625.027832 98.984177 3712.515625 104.053352 4878.416992 110.07148 14567.496094 111.075058 3085.720459 133.03183 5963.094238 136.060303 4007.313965 138.01619 6269.606445 138.052475 459806.0625 150.058289 39034.601562 150.267075 1903.620117 155.078964 6439.208008 156.076706 14363.991211 164.140686 3823.701904 173.073517 3171.136963 182.191071 3280.850098 204.172012 7212.486816 208.130569 20511.242188 221.183121 10062.387695 221.201736 4373.539551 222.196442 6415.696289 223.199051 4318.594727 249.193497 62825.070312 250.177597 119242.914062 267.082977 2995.52124 267.127075 3683.776123 267.172852 5555.290039 267.204163 1014866.625 267.262848 5544.557129 268.201294 12713.149414 268.536469 2254.263672 285.214935 3307.303223 END IONS BEGIN IONS TITLE=CCMSLIB00016347640 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-3-5-7-12-15(4-2)18-16(17(19)20)13-14-10-8-6-9-11-14/h6,8-11,15-16,18H,3-5,7,12-13H2,1-2H3,(H,19,20) INCHIAUX=DIIDWCMHCYXNRF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347640 SCANS=4613 56.05022 53875.605469 57.068161 86087.617188 57.070808 1211071.5 57.073639 80430.609375 59.470181 52304.777344 63.47728 50742.042969 67.24295 45102.1875 71.082527 115868.328125 71.086319 1749404.0 74.024483 142080.0 83.624023 48846.0 91.054779 61723.511719 92.549072 74230.742188 92.554024 114897.289062 102.05555 121750.679688 103.054558 419646.21875 107.049583 277131.40625 120.063087 322914.59375 120.081017 44840668.0 120.10405 113891.648438 121.396843 58360.835938 131.049149 1984229.375 138.452362 54191.675781 147.684128 53710.609375 148.076141 79289.476562 149.027023 91484.75 149.059769 2388463.5 149.071976 110894.789062 166.056595 286531.34375 166.064316 137943.953125 166.086227 27459852.0 171.570221 67091.539062 186.148987 246824.46875 214.179733 157718.125 232.205765 1043363.4375 278.183533 562101.3125 278.211212 19451906.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347641 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-3-5-7-12-15(4-2)18-16(17(19)20)13-14-10-8-6-9-11-14/h6,8-11,15-16,18H,3-5,7,12-13H2,1-2H3,(H,19,20) INCHIAUX=DIIDWCMHCYXNRF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347641 SCANS=4614 51.860291 126132.625 57.068138 165146.53125 57.070759 1815409.25 71.082542 203789.796875 71.086273 2512638.75 76.917107 125286.820312 80.007027 131910.953125 92.550209 427607.28125 103.05471 704185.5 107.049339 524050.84375 114.092453 146283.8125 120.080963 70811720.0 120.099068 451189.03125 131.049103 3070757.25 148.075562 144114.40625 149.059769 3424971.75 158.027786 145360.5625 164.214691 155360.921875 166.086151 47358684.0 166.114182 219994.421875 200.756271 152742.734375 203.558319 146215.890625 232.205841 1738411.625 249.870651 147416.3125 278.14682 203320.40625 278.211151 33979384.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347642 PEPMASS=300.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-3-5-7-12-15(4-2)18-16(17(19)20)13-14-10-8-6-9-11-14/h6,8-11,15-16,18H,3-5,7,12-13H2,1-2H3,(H,19,20) INCHIAUX=DIIDWCMHCYXNRF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347642 SCANS=4615 54.344082 2638.73999 58.132969 2506.186523 70.065681 3632.020508 73.076859 20418.058594 75.047653 3385.609375 84.081177 3640.355225 87.048683 3026.395264 89.165222 3575.164551 92.548843 9593.831055 92.555107 10414.988281 107.075752 14141.639648 107.081886 3128.82959 114.127983 22272.054688 116.070892 15673.933594 128.07048 3504.584473 133.085678 3129.584473 142.062912 3868.468018 143.046707 6794.253906 188.068481 21936.089844 192.069138 5888.601562 208.131088 4010.571289 215.974594 3288.603271 228.195038 35258.742188 229.199097 60137.6875 236.162384 14616.193359 259.200989 29084.044922 272.196564 3820.321777 282.182373 8150.366699 300.16629 29108.414062 300.192993 869709.9375 300.28479 5972.521973 300.325195 6141.919434 END IONS BEGIN IONS TITLE=CCMSLIB00016347643 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N1CCCC1C(=O)O INCHI=InChI=1S/C13H25NO2/c1-3-5-6-8-11(4-2)14-10-7-9-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16) INCHIAUX=QOFQJEBKSMKNJR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347643 SCANS=4616 57.04797 197613.765625 57.050529 56315.527344 57.070782 1612490.0 70.057877 94123.242188 70.065903 15269706.0 70.073837 126032.546875 71.083008 53477.492188 71.086273 2544489.0 71.090218 129095.804688 81.969833 65007.699219 92.54921 72845.671875 92.553841 94570.882812 114.05555 154534.453125 116.070862 45729304.0 116.087898 262951.78125 116.092537 80862.117188 120.433853 68075.328125 182.190292 1293326.375 219.673065 66760.578125 228.148041 544111.25 228.195694 88385880.0 228.232117 422814.78125 228.242859 569644.25 228.256851 183387.5625 228.26944 220691.296875 228.295212 103234.96875 228.802994 69915.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016347644 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N1CCCC1C(=O)O INCHI=InChI=1S/C13H25NO2/c1-3-5-6-8-11(4-2)14-10-7-9-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16) INCHIAUX=QOFQJEBKSMKNJR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347644 SCANS=4617 51.251431 157030.390625 52.363972 150981.078125 57.048061 369453.0 57.07077 3524034.0 70.06591 36579216.0 71.08326 145479.734375 71.086304 5652101.0 79.53875 131208.5 90.037621 198954.0625 92.548759 347215.125 92.554657 326554.90625 114.055557 328043.59375 116.070847 96322408.0 116.087639 542253.5 141.432404 182771.875 182.190231 2823832.0 228.147812 1109686.75 228.195694 162234368.0 228.232056 934221.125 228.242676 1003536.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347645 PEPMASS=250.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N1CCCC1C(=O)O INCHI=InChI=1S/C13H25NO2/c1-3-5-6-8-11(4-2)14-10-7-9-12(14)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16) INCHIAUX=QOFQJEBKSMKNJR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347645 SCANS=4618 54.243759 4741.552734 57.235592 5236.269043 62.54319 14195.326172 66.241249 6076.865234 70.066093 5796.569336 70.517349 5753.617188 78.84771 4549.151855 92.552361 44249.933594 99.563293 5370.558105 100.135551 5439.416016 102.523003 5215.418457 103.731628 5476.058105 138.052444 111274.484375 143.229919 7719.214355 148.725494 5997.017578 156.776062 5927.83252 182.190079 196635.03125 182.206421 7103.941895 186.184708 6955.773438 204.172226 325469.625 204.191895 13119.496094 222.182709 24634.552734 233.426163 6027.124023 250.123337 40651.480469 250.177444 6727820.5 250.219376 32363.951172 250.23204 45717.324219 268.187927 12009.518555 END IONS BEGIN IONS TITLE=CCMSLIB00016347646 PEPMASS=218.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CO)C(=O)O INCHI=InChI=1S/C11H23NO3/c1-3-5-6-7-9(4-2)12-10(8-13)11(14)15/h9-10,12-13H,3-8H2,1-2H3,(H,14,15) INCHIAUX=QCCQNGZHHJLZRD-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347646 SCANS=4619 56.050152 5826.443359 57.068401 3626.706299 57.070782 129533.484375 57.073639 4956.998535 60.042919 15221.446289 60.045269 656373.75 60.265228 3929.356689 66.075531 4034.144287 68.993752 3890.285645 69.070793 10187.46582 71.086288 204404.96875 71.090279 8028.004395 71.241203 4312.088867 71.765907 3859.696533 72.078568 16637.664062 72.081543 764682.0 73.078934 41982.210938 73.084862 455890.59375 74.060867 15700.000977 74.716164 4114.351562 83.221367 4541.701172 88.035561 3417.084473 88.039886 250316.046875 89.941711 4357.693359 90.05571 8437.046875 91.232857 4242.916504 92.55024 22828.759766 98.096642 4985.209473 100.112823 5115.768066 102.055298 15824.740234 104.053284 7677.254883 106.035652 11827.414062 106.050247 2260638.75 118.086487 94929.9375 119.082687 9043.478516 119.090042 77631.875 120.065697 35121.78125 122.635162 5114.296875 128.77478 4346.361328 129.102264 88741.5 130.105911 128647.070312 133.031769 29843.349609 144.101913 13514.40625 150.05896 13292.123047 154.159042 16350.5 157.097656 10309.390625 158.100281 22146.494141 171.148132 5609.687012 172.114639 12203.209961 172.152374 96475.664062 172.169312 40651.503906 175.107758 32000.15625 176.111176 72322.796875 200.148132 5877.450684 200.164825 33036.355469 218.120468 58069.859375 218.157196 1147802.0 218.175186 877178.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347647 PEPMASS=232.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)O)C(C)O INCHI=InChI=1S/C12H25NO3/c1-4-6-7-8-10(5-2)13-11(9(3)14)12(15)16/h9-11,13-14H,4-8H2,1-3H3,(H,15,16) INCHIAUX=ICMIGHCGGCZZGU-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347647 SCANS=4620 55.62051 39720.476562 56.047569 104103.757812 56.050339 1777169.75 56.053028 110202.492188 57.034512 72401.164062 57.070759 2022166.625 57.681358 42035.324219 58.046768 81725.9375 65.007118 43217.148438 70.458458 48740.976562 71.086273 3116522.0 71.09024 129892.242188 74.060768 15615179.0 75.880417 47478.007812 78.820442 51325.816406 84.044853 291480.96875 86.09713 316771.75 87.100357 218125.0625 92.549561 135028.03125 102.055359 17688178.0 118.086098 77582.445312 120.047737 316895.4375 120.058929 608192.8125 120.065697 42938284.0 120.083458 225192.78125 129.101898 117346.742188 130.105911 82753.09375 174.092026 82146.882812 175.107147 66076.289062 186.185501 405928.0 188.165543 68661.703125 214.179932 747889.1875 232.142517 220278.109375 232.190628 29740612.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347648 PEPMASS=254.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)O)C(C)O INCHI=InChI=1S/C12H25NO3/c1-4-6-7-8-10(5-2)13-11(9(3)14)12(15)16/h9-11,13-14H,4-8H2,1-3H3,(H,15,16) INCHIAUX=ICMIGHCGGCZZGU-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347648 SCANS=4621 53.468681 1574.093384 56.818722 1690.802368 58.66254 1735.056885 64.946121 1813.093994 69.332314 1861.280518 91.054047 1945.768311 92.551392 3890.975342 95.060478 3615.8479 97.01368 6646.550293 98.021362 3664.401367 105.069687 7731.998535 110.071518 15552.900391 124.08699 2473.661133 142.046661 4316.086914 156.076813 11952.233398 164.140228 6263.699707 180.17186 3888.259521 182.15152 3207.731201 192.135803 235877.765625 192.160812 3542.883057 208.181152 25377.423828 208.200577 3327.200928 210.146362 237433.078125 210.18042 20286.482422 210.197601 3113.280273 221.187988 3345.768066 236.161819 74917.25 236.211472 4616.128906 254.170792 330845.21875 254.243805 3818.033447 254.282303 17577.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016347649 PEPMASS=317.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H28N2O2/c1-3-5-6-9-15(4-2)21-18(19(22)23)12-14-13-20-17-11-8-7-10-16(14)17/h7-8,10-11,13,15,18,20-21H,3-6,9,12H2,1-2H3,(H,22,23) INCHIAUX=OPULOWNJTVPPBX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347649 SCANS=4622 57.070801 238724.828125 68.191452 41998.324219 71.086258 526189.75 74.024391 2067414.625 74.028313 34121.34375 85.253639 36139.097656 92.553787 48119.636719 112.404999 49166.988281 115.054764 58758.027344 116.070862 2148386.25 118.065399 392791.90625 130.065475 62726.558594 130.150085 70968.617188 130.159073 940444.25 132.080811 8686485.0 132.088501 146829.8125 142.065216 116959.085938 143.073578 76339.390625 144.080719 1172728.625 146.059982 7287452.5 159.091599 604336.375 160.075455 104243.90625 170.059982 409593.0 186.148758 10748204.0 188.035309 177225.375 188.042633 144474.703125 188.07048 26230266.0 188.105362 189579.09375 205.097015 1269976.0 244.018341 42900.785156 258.03125 46591.601562 271.217255 320624.1875 289.938538 40044.871094 291.919342 46850.902344 294.189667 41474.09375 300.195404 621903.625 317.221985 10863929.0 317.299072 68931.546875 334.480591 45837.210938 338.658234 49186.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016347650 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-3-5-6-7-14(4-2)18-16(17(20)21)12-13-8-10-15(19)11-9-13/h8-11,14,16,18-19H,3-7,12H2,1-2H3,(H,20,21) INCHIAUX=SEZNYKFPVPAJCP-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347650 SCANS=4623 51.470638 14522.764648 57.068211 17129.341797 57.070839 254200.125 71.082573 24844.837891 71.086319 411213.0625 71.09021 22880.033203 74.028183 11892.988281 75.764259 16588.951172 76.561172 17093.955078 83.060997 16168.828125 91.055038 77274.648438 92.550797 50117.945312 95.049744 16251.80957 95.152397 14085.430664 103.054489 30504.0625 119.040894 34870.746094 119.049408 642916.5625 120.0811 16360.521484 121.064812 54699.492188 123.034973 27221.048828 123.04425 1308565.0 130.159241 91134.34375 136.075684 5929075.0 136.097183 43874.949219 137.059433 21925.537109 147.043991 1227894.0 165.054596 8969255.0 182.048065 58167.40625 182.05481 32043.322266 182.081131 5424245.0 197.883408 16969.394531 248.19928 305959.5625 277.179321 22974.814453 294.206116 5389800.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347651 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-3-5-6-7-14(4-2)18-16(17(20)21)12-13-8-10-15(19)11-9-13/h8-11,14,16,18-19H,3-7,12H2,1-2H3,(H,20,21) INCHIAUX=SEZNYKFPVPAJCP-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347651 SCANS=4624 56.192249 53672.695312 57.068161 82442.71875 57.070801 1137716.5 60.790421 55883.148438 71.082542 118117.4375 71.086273 1717863.0 71.090233 75180.640625 75.636337 59865.121094 77.039742 82144.734375 81.375031 59004.691406 83.158951 57843.191406 91.054749 249524.4375 92.552353 163975.9375 94.749557 57679.503906 95.049812 206475.96875 103.054619 58107.71875 107.049767 93572.023438 112.272171 58885.148438 119.049377 3238427.25 121.064781 169447.125 123.044228 6830503.0 123.053436 156210.109375 130.158951 225498.546875 136.03569 71578.804688 136.075684 28073816.0 136.096985 195809.21875 137.060181 78469.273438 147.044006 6133294.5 165.025421 255600.640625 165.054581 39218232.0 165.091278 84901.65625 182.068512 310003.15625 182.081131 22375246.0 248.20076 1211961.375 259.182983 65840.078125 277.179474 116623.742188 294.137024 164790.25 294.206116 23141206.0 294.273438 128936.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016347652 PEPMASS=316.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H27NO3/c1-3-5-6-7-14(4-2)18-16(17(20)21)12-13-8-10-15(19)11-9-13/h8-11,14,16,18-19H,3-7,12H2,1-2H3,(H,20,21) INCHIAUX=SEZNYKFPVPAJCP-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347652 SCANS=4625 50.793228 4917.260742 51.9188 5425.619141 55.73737 6004.333984 57.07272 5522.869141 60.421589 6110.239258 71.029533 5763.463867 72.368492 6746.587402 79.046227 16392.083984 82.746117 6714.620605 92.551498 16880.982422 125.138222 6609.269043 129.221191 6055.230957 142.529572 5864.669434 152.141098 10800.560547 158.057556 16244.975586 159.041275 23955.451172 159.064941 7041.466309 170.924805 7180.522949 172.821884 6736.736328 187.035477 15748.172852 204.062988 72681.085938 209.138672 13126.250977 225.331909 6546.446289 270.182404 22617.400391 275.133667 111159.5625 288.193481 15647.59082 298.176636 49418.464844 316.112518 22890.361328 316.187988 3572082.75 316.247192 14891.349609 316.265106 26500.382812 334.199554 8202.491211 END IONS BEGIN IONS TITLE=CCMSLIB00016347653 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)O)C(C)C INCHI=InChI=1S/C13H27NO2/c1-5-7-8-9-11(6-2)14-12(10(3)4)13(15)16/h10-12,14H,5-9H2,1-4H3,(H,15,16) INCHIAUX=XRSWQEUKTSJBCO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347653 SCANS=4626 52.934299 148869.640625 55.055199 203253.921875 56.0504 3415062.0 57.070759 5784700.0 60.722721 150325.859375 70.818161 158711.890625 71.086288 9093100.0 71.090286 322454.6875 72.077454 148457.8125 72.081543 9100251.0 72.084549 171485.96875 72.085617 218230.734375 73.011337 740618.9375 76.65554 146688.984375 90.026154 672370.625 90.028412 430060.6875 90.037773 102477008.0 90.046997 645864.25 90.049393 790588.3125 92.55352 533297.375 100.022118 708471.0625 101.006104 708313.6875 111.116997 268675.0625 112.897568 163701.421875 113.661072 183259.859375 117.074883 265292.6875 118.015022 476890.96875 118.032356 86705368.0 118.04586 531290.0 118.049316 457749.15625 118.077309 257849.21875 118.086456 10858534.0 118.095123 377333.21875 118.655838 167818.0625 159.120316 752655.0 184.2052 524014.1875 202.162262 7925695.0 213.871216 169710.640625 222.715408 148545.984375 230.157227 34237968.0 230.211121 9728463.0 230.234833 359002.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347654 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)O)C(C)C INCHI=InChI=1S/C13H27NO2/c1-5-7-8-9-11(6-2)14-12(10(3)4)13(15)16/h10-12,14H,5-9H2,1-4H3,(H,15,16) INCHIAUX=XRSWQEUKTSJBCO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch1_P1_E4.mzML:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347654 SCANS=4627 56.050331 102444.421875 57.068119 14953.431641 57.07077 171274.359375 64.769363 8579.459961 68.748016 8845.019531 70.471313 8769.947266 71.083252 9127.510742 71.086281 289022.03125 71.090248 13424.077148 72.081596 103077.804688 73.011383 33038.140625 73.179001 8440.325195 90.026077 21295.226562 90.03775 3038919.75 92.550598 28595.783203 100.021912 21939.171875 101.006126 18187.423828 118.014938 16262.360352 118.032333 3039087.75 118.086456 162278.921875 158.578644 9244.77832 159.119843 19079.96875 184.206345 20213.345703 202.162033 248124.8125 209.060715 13355.554688 230.15712 1472961.125 230.210541 203465.65625 230.246414 13171.104492 END IONS BEGIN IONS TITLE=CCMSLIB00016347655 PEPMASS=262.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCP(=O)(O)O INCHI=InChI=1S/C12H24NO3P/c1-11(2)5-4-6-12(3)7-8-13-9-10-17(14,15)16/h5,7,13H,4,6,8-10H2,1-3H3,(H2,14,15,16)/b12-7+ INCHIAUX=HKFASJJNAMOULI-KPKJPENVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347655 SCANS=4628 51.736198 4472.305664 57.070671 9275.399414 60.74424 4559.244141 63.645199 4857.81543 65.728622 4388.887695 67.054947 15903.914062 68.113419 4663.21875 69.070633 81255.445312 74.042412 4699.942383 79.054863 20966.845703 80.974571 14854.040039 81.034233 6547.929199 81.07048 1075864.75 83.061096 17200.972656 95.060806 6416.556152 95.085983 250707.796875 95.092201 9433.21875 97.005386 21668.775391 98.096649 4986.887695 98.984596 15479.797852 105.070213 6980.091309 108.021019 17738.917969 109.005173 501638.4375 109.101379 13548.785156 112.087624 11198.080078 119.27813 5657.507812 120.021217 7993.919922 121.820267 4648.032715 125.995583 8525.979492 126.006813 14834.378906 126.012283 39444.765625 126.016121 37059.417969 126.031517 6012536.0 126.046944 21946.017578 126.050903 44138.941406 126.061783 10874.964844 126.102341 66110.140625 137.132416 211303.859375 138.031357 297875.46875 138.10202 12555.067383 144.101929 18447.34375 180.799393 7559.518555 204.082489 11685.661133 245.14473 7427.598145 262.130585 10983.144531 262.156219 239207.078125 262.180115 10122.108398 262.22345 77047.640625 262.248047 20737.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016347656 PEPMASS=284.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_citral (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCP(=O)(O)O INCHI=InChI=1S/C12H24NO3P/c1-11(2)5-4-6-12(3)7-8-13-9-10-17(14,15)16/h5,7,13H,4,6,8-10H2,1-3H3,(H2,14,15,16)/b12-7+ INCHIAUX=HKFASJJNAMOULI-KPKJPENVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347656 SCANS=4629 56.05048 5420.847168 56.490978 1956.5979 57.07085 4717.751953 59.282669 2149.811035 67.055054 10089.037109 69.07061 57536.871094 71.086304 3792.580078 72.580017 2211.152588 79.05484 16361.356445 81.034248 3527.962158 81.070503 659597.875 83.060913 3687.364746 84.081284 14590.328125 88.040047 6233.708008 92.553589 5523.753906 95.085999 154812.421875 95.092216 5838.884277 101.971931 18746.605469 102.037773 9531.948242 102.05558 2690.35791 102.09169 64042.566406 105.070152 3653.167969 107.085892 6057.007324 109.101517 8984.740234 112.075829 16914.869141 116.071068 10772.09082 124.086349 3913.924316 128.070648 5181.758301 129.995285 3535.710205 130.002853 189760.203125 130.078461 2399.270264 130.086258 163360.828125 130.100464 3331.374512 130.986893 11006.540039 135.11676 7514.413574 137.123962 2024.289673 137.132401 146774.53125 140.038025 3677.519043 142.00293 10897.921875 145.998413 2836.656006 147.988724 8362.980469 148.013306 1090394.625 148.040924 82034.695312 148.060928 2515.527588 148.09668 510689.28125 152.03746 3017.9021 160.013351 38359.570312 160.041763 3717.66333 160.096481 35108.566406 162.054443 4777.148926 166.024063 10171.451172 175.096222 3986.643555 189.039795 6563.706055 202.085541 13567.771484 214.086227 14519.105469 216.102631 3806.4375 243.049194 3713.840576 248.212463 7165.188477 266.126801 25559.044922 266.221588 5051.397461 284.137878 717750.5 284.162537 49003.667969 284.229919 55616.644531 284.260376 6300.071289 284.330658 42882.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016347657 PEPMASS=288.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H25NO2/c1-14(2)8-7-9-15(3)12-13-19-17(18(20)21)16-10-5-4-6-11-16/h4-6,8,10-12,17,19H,7,9,13H2,1-3H3,(H,20,21)/b15-12+ INCHIAUX=QNXIDPMBLUXNFF-NTCAYCPXSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347657 SCANS=4630 51.643372 21114.421875 53.039509 27882.638672 53.190338 24040.025391 57.070751 86313.085938 61.524559 21675.117188 67.054947 249806.828125 69.070633 839417.3125 71.086258 23170.9375 74.56797 23197.863281 74.601173 29788.787109 75.443947 23039.423828 79.054817 523156.40625 79.059036 46313.324219 81.070488 13653020.0 81.080383 105072.429688 83.061653 26266.599609 83.085991 46870.625 86.060661 52607.054688 87.044746 28547.660156 88.040077 71730.601562 91.054543 44748.414062 92.548958 77686.570312 92.555038 66735.21875 93.070259 59122.53125 95.049522 34978.066406 95.085983 3273706.0 98.060623 50831.03125 106.065392 1052799.5 107.049431 498990.9375 107.085808 56538.261719 109.101448 1378299.125 111.116707 34412.582031 116.070801 309726.9375 118.065277 483242.4375 120.674522 26563.794922 121.06514 47318.808594 123.044289 226206.453125 123.116867 232338.234375 125.175911 30965.853516 131.821609 27073.949219 132.065384 417871.4375 135.043961 11184217.0 135.065262 78451.6875 135.116745 112586.382812 136.075714 251774.1875 137.059708 80393.453125 137.124176 61023.863281 137.132324 3276243.0 141.126938 77290.523438 146.026443 43407.753906 146.059875 111820.695312 149.05954 314232.90625 151.06282 69770.421875 152.045013 43476.707031 152.07048 8441938.0 153.055008 26544.414062 153.127945 32334.837891 161.05954 699219.4375 162.05806 51748.351562 163.075241 120307.335938 164.070343 2457367.5 169.101242 38373.882812 173.05954 583126.375 175.075256 352194.90625 176.070877 58663.988281 178.0858 35995.316406 183.079727 34167.035156 187.075073 764273.25 187.091415 59359.253906 189.09108 239512.3125 191.106903 41826.503906 197.09465 41943.378906 201.091141 271727.34375 202.099365 47644.386719 203.106857 50250.660156 215.088837 20904.748047 215.106323 705215.9375 227.109741 30011.832031 228.114578 62641.5625 229.122009 98026.570312 242.192551 44297.4375 256.189423 48794.613281 271.168732 503874.46875 288.163452 43238.128906 288.192139 688787.5 288.244202 133744.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016347658 PEPMASS=288.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H25NO2/c1-14(2)8-7-9-15(3)12-13-19-17(18(20)21)16-10-5-4-6-11-16/h4-6,8,10-12,17,19H,7,9,13H2,1-3H3,(H,20,21)/b15-12+ INCHIAUX=QNXIDPMBLUXNFF-NTCAYCPXSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347658 SCANS=4631 57.070641 333502.875 67.055038 866188.625 69.070633 2013955.375 71.086327 141640.796875 77.039307 163208.671875 79.054878 2052888.0 81.060509 466924.96875 81.062897 269882.0625 81.070473 61325648.0 81.083237 170677.171875 91.054657 193216.296875 92.55085 379005.6875 93.071068 112007.945312 95.049538 213701.765625 95.081383 296211.53125 95.085953 12314162.0 106.065392 5635323.5 106.909637 117221.695312 107.049393 2364281.25 109.10144 1519132.0 118.065239 2388346.75 120.08107 143498.59375 123.044296 154617.1875 123.116966 281476.53125 129.604431 139232.0 135.04393 48801168.0 135.065201 328285.5625 135.116104 207165.265625 136.075653 1408728.875 137.132309 16991582.0 142.212906 127349.335938 152.070435 38718516.0 153.054245 197037.65625 161.059433 374238.4375 161.878632 153043.484375 163.075424 205501.71875 164.055527 196662.109375 164.070328 10864653.0 173.059265 513598.21875 175.074905 314568.875 187.074936 430795.125 189.091141 150571.359375 215.106216 431568.125 236.319412 135882.421875 271.168335 379927.71875 288.194763 1483488.375 298.772736 129379.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016347659 PEPMASS=363.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H26N2O5/c1-13(2)5-4-6-14(3)9-10-20-16(19(23)24)11-15-7-8-18(22)17(12-15)21(25)26/h5,7-9,12,16,20,22H,4,6,10-11H2,1-3H3,(H,23,24)/b14-9+/t16-/m0/s1 INCHIAUX=JSMJZLGZHLPYNS-IDJPSDCMSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347659 SCANS=4632 50.303379 2038.126221 53.039459 3640.73999 57.070759 8561.831055 61.379082 2647.450928 63.544472 2120.156738 64.375633 2284.845459 67.054893 17627.599609 69.070648 28045.501953 71.086052 2533.885254 71.422852 2142.17334 72.081596 3546.064453 73.69912 2414.070068 79.054848 37776.652344 81.070488 1148085.375 81.08036 7802.730469 81.556824 2328.478027 85.076599 3445.306641 92.550751 12400.069336 93.070038 2319.415527 95.085983 258136.453125 109.10141 16915.179688 110.416924 2442.983887 117.044731 6018.274414 117.057564 2855.832764 137.132339 297284.84375 147.067917 4035.258545 164.034164 6223.171875 168.02861 23642.246094 179.14537 3076.83667 181.060516 422618.46875 193.060608 44978.671875 208.206665 4087.239258 210.039398 47176.113281 210.22142 18738.951172 211.07103 18081.425781 216.333664 2700.000488 217.060608 3072.215088 227.065842 211511.09375 227.088989 4142.01123 239.065704 64298.226562 267.193207 2992.270508 278.177917 5242.788086 322.140259 4645.335449 328.244476 2784.576172 363.370941 7432.073242 383.788452 2898.390869 END IONS BEGIN IONS TITLE=CCMSLIB00016347660 PEPMASS=363.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H26N2O5/c1-13(2)5-4-6-14(3)9-10-20-16(19(23)24)11-15-7-8-18(22)17(12-15)21(25)26/h5,7-9,12,16,20,22H,4,6,10-11H2,1-3H3,(H,23,24)/b14-9+/t16-/m0/s1 INCHIAUX=JSMJZLGZHLPYNS-IDJPSDCMSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347660 SCANS=4633 57.070621 4687.349609 67.054863 10685.041992 69.070633 23877.472656 72.077713 3741.174805 72.08149 43260.664062 79.054848 23108.800781 81.070473 769633.0 81.080017 3849.51416 84.081383 3814.120361 92.552177 3877.436768 95.085922 156611.0625 95.09214 4151.868164 95.508812 2505.556885 107.540031 2915.357178 109.101646 12764.115234 116.157562 2388.638916 117.044769 3275.874756 120.057159 3424.425293 136.038956 4134.312988 137.132309 187416.4375 140.037613 2712.126709 147.613785 2328.30249 156.174896 12190.672852 168.029083 12676.774414 181.060486 273945.09375 193.060547 39271.789062 194.189957 2693.714844 196.206223 5748.014648 208.205582 46786.609375 210.039291 34455.3125 210.20018 3222.730957 210.221344 165067.828125 210.242142 4131.92627 211.070984 12163.375977 227.04248 4370.314941 227.065842 149709.28125 227.246933 12348.164062 239.065781 57105.839844 278.178345 8266.474609 292.299347 6809.255859 322.142792 53418.484375 334.231354 2697.126221 346.347412 3248.623047 363.372681 111379.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016347661 PEPMASS=327.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C(\C)CCC=C(C)C)c2c1 INCHI=InChI=1S/C21H30N2O/c1-16(2)6-5-7-17(3)10-12-22-13-11-18-15-23-21-9-8-19(24-4)14-20(18)21/h6,8-10,14-15,22-23H,5,7,11-13H2,1-4H3/b17-10+ INCHIAUX=LLXHCMUETWNAGN-LICLKQGHSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347661 SCANS=4634 54.827751 6910.648926 57.070648 8604.537109 62.856659 7641.859863 69.070541 49465.746094 76.121483 9100.639648 81.070473 382914.125 81.074547 6968.585938 81.075333 11623.25293 82.960983 9874.332031 83.565239 8241.076172 84.081398 117103.34375 86.096809 29230.283203 92.549683 35095.683594 95.086021 84536.882812 98.096603 14629.751953 99.091797 9990.578125 111.091652 12605.22168 112.076157 13727.171875 126.102577 29139.697266 127.086288 24489.066406 128.118378 71860.835938 130.085922 21593.666016 132.066086 10318.163086 137.132492 119164.976562 144.101746 14941.023438 144.113052 349259.46875 154.09726 16926.529297 156.174484 9895.714844 160.075562 30691.908203 162.091553 32993.644531 166.159378 40667.101562 172.108047 36537.3125 174.091156 1774852.25 186.091156 38478.355469 188.107239 38078.011719 189.10173 14876.625977 191.117584 125529.296875 195.591873 9781.506836 200.106766 11068.563477 203.117813 93215.210938 212.107391 17036.9375 222.221085 40263.066406 224.236649 119524.632812 226.122177 13712.388672 228.137802 19527.605469 242.152679 22599.898438 266.25885 14346.193359 267.243073 78457.84375 268.143433 9285.155273 268.226715 89765.75 283.284302 21958.0 286.153809 107305.453125 289.387604 9111.005859 291.257904 9617.87207 310.216156 286181.46875 310.247864 32004.373047 327.242371 102556.476562 327.274994 1116215.5 327.316162 19304.376953 END IONS BEGIN IONS TITLE=CCMSLIB00016347662 PEPMASS=327.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C(\C)CCC=C(C)C)c2c1 INCHI=InChI=1S/C21H30N2O/c1-16(2)6-5-7-17(3)10-12-22-13-11-18-15-23-21-9-8-19(24-4)14-20(18)21/h6,8-10,14-15,22-23H,5,7,11-13H2,1-4H3/b17-10+ INCHIAUX=LLXHCMUETWNAGN-LICLKQGHSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347662 SCANS=4635 50.250912 25354.554688 54.523861 30169.660156 55.055161 27519.818359 57.07069 83758.601562 67.054916 143382.34375 69.070633 827599.125 69.07444 36257.507812 70.980057 28262.767578 74.016037 31275.25 79.054787 228830.046875 81.07048 7879708.0 81.08046 51052.53125 84.081459 69468.023438 92.548447 155553.625 92.555054 113528.414062 93.070343 123528.84375 95.085983 1810735.75 95.092247 49350.417969 95.095047 44083.320312 99.359756 31413.960938 103.742104 35708.992188 107.085938 117811.015625 109.101341 144562.375 113.096527 37725.484375 121.101357 45615.265625 123.116943 70497.460938 130.065384 64507.625 135.116608 75273.148438 136.075439 56303.070312 137.132324 2109871.0 141.127197 39633.128906 143.072586 101410.328125 147.067688 34376.609375 148.075562 118082.710938 149.132446 90787.625 159.067703 332435.15625 160.0755 414560.28125 161.083374 72909.789062 162.091339 462883.3125 162.771683 34377.628906 166.158859 717490.5625 174.05983 228168.875 174.091187 33939772.0 176.106415 227516.921875 184.075073 53699.6875 186.0914 671683.1875 187.09964 66628.390625 188.091217 69012.273438 188.106735 805094.0 189.101471 193315.296875 191.099487 48285.078125 191.117615 2051598.5 191.1353 60389.085938 198.090622 56531.316406 199.098831 97414.234375 200.10675 227754.03125 203.117676 1635750.625 212.106003 168249.796875 213.114471 110331.914062 214.12207 97758.382812 226.122009 342267.4375 227.130173 35993.5 228.13829 327294.84375 240.137741 150971.953125 241.145416 74758.632812 242.153107 385130.1875 254.153442 126152.015625 267.160858 59338.234375 268.169159 90362.820312 298.216309 40316.425781 310.215942 4734112.5 327.242523 2338993.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347663 PEPMASS=327.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C(\C)CCC=C(C)C)c2c1 INCHI=InChI=1S/C21H30N2O/c1-16(2)6-5-7-17(3)10-12-22-13-11-18-15-23-21-9-8-19(24-4)14-20(18)21/h6,8-10,14-15,22-23H,5,7,11-13H2,1-4H3/b17-10+ INCHIAUX=LLXHCMUETWNAGN-LICLKQGHSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347663 SCANS=4636 50.205799 2798.055664 55.055302 3057.191406 57.070721 4936.190918 62.990429 4117.616699 67.055054 8790.878906 69.070663 53038.097656 79.054871 14087.974609 81.066933 11663.473633 81.070488 549449.875 82.073463 3945.140137 83.086212 4162.72998 86.060577 32849.636719 87.044693 13330.787109 92.553291 12812.405273 93.070618 4895.80127 95.081253 3486.47168 95.085983 155579.71875 95.092117 7205.824707 98.060501 49453.03125 104.071007 23145.898438 107.085983 7848.473633 109.101357 16415.638672 121.101257 4181.147949 123.11731 5798.598145 135.116745 6336.611328 137.124008 2034.85791 137.132294 131217.40625 143.073425 5204.098145 144.081131 5466.536133 148.075195 8055.647949 149.132858 7515.374512 152.143539 6275.171387 154.08609 76480.140625 155.072968 5639.41748 155.08783 3048.846924 159.067551 21933.349609 160.075439 96698.445312 162.054733 66389.023438 162.091064 30588.115234 166.158722 40095.453125 172.096558 399170.5625 173.07045 17829.091797 173.085999 5275.539062 173.100174 29513.802734 174.058701 20525.058594 174.09111 2110227.5 176.105881 15730.329102 184.077423 3460.848877 186.09111 47820.609375 187.099182 7494.175781 188.106552 56337.253906 189.102127 14630.283203 190.127045 3964.332031 191.081635 46863.796875 191.117355 113543.664062 198.091522 7886.259766 199.098846 7705.723633 200.106506 18425.164062 203.117584 100802.585938 212.10672 14936.836914 224.201019 26181.851562 226.121567 27339.162109 228.137741 17243.984375 240.137543 9972.220703 241.145401 5104.45166 242.153137 25457.552734 254.153503 8971.668945 267.162415 3838.085449 268.167236 3968.864014 281.068481 3642.024902 295.187256 6504.716797 310.215973 257539.421875 310.244843 3349.301514 327.26297 187075.296875 327.308563 9073.833984 327.317139 3930.346924 348.155457 3664.208496 END IONS BEGIN IONS TITLE=CCMSLIB00016347664 PEPMASS=267.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCCNC(=N)N INCHI=InChI=1S/C15H30N4/c1-13(2)7-6-8-14(3)9-12-18-10-4-5-11-19-15(16)17/h7,9,18H,4-6,8,10-12H2,1-3H3,(H4,16,17,19)/b14-9+ INCHIAUX=QREBQNJNGFWLHD-NTEUORMPSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347664 SCANS=4637 57.07061 18641.132812 60.053421 10263.460938 60.056469 295545.4375 66.812523 23226.376953 67.055008 42948.769531 69.067131 15752.019531 69.070587 404497.40625 69.074379 18303.289062 70.065758 74278.257812 72.081467 2657037.5 72.08976 14414.5625 79.054916 34827.027344 81.070473 2421508.0 84.08136 174438.0625 86.193062 10828.271484 89.10762 14980.174805 92.553352 33602.1875 95.081383 10547.683594 95.08593 571655.5 95.092216 18207.888672 97.070152 14945.152344 97.076431 305313.9375 109.101448 40873.148438 113.519943 9687.828125 114.086082 45175.425781 114.102783 7181030.5 114.115646 28893.357422 114.119461 48209.160156 124.087044 35857.609375 125.09005 23236.529297 131.129059 1020554.625 137.123993 8837.286133 137.132248 616308.25 137.143066 19442.615234 196.180801 42135.371094 208.205688 3258481.25 210.22113 17628.349609 225.232315 13560.678711 250.227676 45907.601562 267.161041 18774.476562 267.253845 7658250.5 267.313324 45132.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016347665 PEPMASS=267.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(=N)NCCCCN INCHI=InChI=1S/C15H30N4/c1-13(2)7-6-8-14(3)9-12-19-15(17)18-11-5-4-10-16/h7,9H,4-6,8,10-12,16H2,1-3H3,(H3,17,18,19)/b14-9+ INCHIAUX=XHFRYPHYQAJYGR-NTEUORMPSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347665 SCANS=4638 57.07061 18641.132812 60.053421 10263.460938 60.056469 295545.4375 66.812523 23226.376953 67.055008 42948.769531 69.067131 15752.019531 69.070587 404497.40625 69.074379 18303.289062 70.065758 74278.257812 72.081467 2657037.5 72.08976 14414.5625 79.054916 34827.027344 81.070473 2421508.0 84.08136 174438.0625 86.193062 10828.271484 89.10762 14980.174805 92.553352 33602.1875 95.081383 10547.683594 95.08593 571655.5 95.092216 18207.888672 97.070152 14945.152344 97.076431 305313.9375 109.101448 40873.148438 113.519943 9687.828125 114.086082 45175.425781 114.102783 7181030.5 114.115646 28893.357422 114.119461 48209.160156 124.087044 35857.609375 125.09005 23236.529297 131.129059 1020554.625 137.123993 8837.286133 137.132248 616308.25 137.143066 19442.615234 196.180801 42135.371094 208.205688 3258481.25 210.22113 17628.349609 225.232315 13560.678711 250.227676 45907.601562 267.161041 18774.476562 267.253845 7658250.5 267.313324 45132.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016347666 PEPMASS=313.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C15H28N4O3/c1-11(2)5-4-6-12(3)7-9-18-13(14(20)21)8-10-22-19-15(16)17/h5,7,13,18H,4,6,8-10H2,1-3H3,(H,20,21)(H4,16,17,19)/b12-7+/t13-/m0/s1 INCHIAUX=GZTIDKYBANAHHS-WHGQRRHOSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347666 SCANS=4639 50.524651 5583.091797 53.039452 10891.938477 56.050259 40215.957031 57.070671 42153.746094 58.04071 50065.9375 59.04884 17881.951172 60.045132 16314.789062 60.05653 21710.511719 63.142719 7450.915039 65.179314 6029.087402 65.623299 6662.143555 67.054993 85681.875 69.07061 426656.6875 69.074471 13977.463867 70.06588 114325.398438 71.086243 18211.988281 72.045097 411447.0 74.02417 43362.40625 74.06076 78820.679688 74.096809 8787.083008 76.042183 14925.772461 76.051201 2404673.5 76.054482 48061.890625 76.768646 6973.686523 79.05484 147782.15625 81.06044 38199.550781 81.070473 5554209.0 81.080276 41474.472656 81.083199 16270.993164 83.086082 9303.954102 84.056061 17310.162109 84.081429 10125.829102 85.040169 16497.53125 88.039513 10132.258789 92.549019 14815.328125 92.55484 16775.064453 93.070427 20720.945312 95.085953 1388430.625 95.098541 10138.844727 102.055344 225844.28125 102.066292 110776.1875 107.086319 8472.484375 109.101433 88113.398438 112.086967 14433.831055 114.055206 77403.59375 114.066383 129883.195312 114.102783 12714.008789 116.082077 119626.3125 117.06617 23574.322266 118.050003 2535346.75 120.065651 267587.1875 130.049942 19524.628906 130.097855 12577.209961 131.092697 406483.46875 131.119278 7302.184082 132.065659 26989.789062 132.07666 79307.1875 135.076218 138236.359375 137.132309 1045882.1875 145.108383 11353.974609 158.091476 10754.303711 159.087448 708966.6875 160.043549 52466.988281 160.050201 38774.695312 160.071457 7342734.5 160.09906 43717.277344 177.038193 12707.166992 177.065598 84888.507812 177.073105 58190.9375 177.097992 11146015.0 177.123795 62445.375 177.129883 75234.71875 177.139877 32702.494141 189.097809 95163.617188 192.1745 244224.765625 192.192474 9599.416992 197.106537 7540.695312 208.205795 9544.302734 210.220612 22344.794922 238.179932 15953.725586 253.593384 8306.165039 254.211273 34587.492188 262.822693 7836.912109 267.213501 15547.511719 267.884155 7667.63916 295.208221 10981.493164 296.195282 8406.322266 313.222809 2028136.75 313.256165 82034.46875 314.554077 7524.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016347667 PEPMASS=313.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H28N4O3/c1-11(2)5-4-6-12(3)7-9-18-15(17)19-22-10-8-13(16)14(20)21/h5,7,13H,4,6,8-10,16H2,1-3H3,(H,20,21)(H3,17,18,19)/b12-7+/t13-/m0/s1 INCHIAUX=UQMZSTBMYABSFA-WHGQRRHOSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347667 SCANS=4640 50.524651 5583.091797 53.039452 10891.938477 56.050259 40215.957031 57.070671 42153.746094 58.04071 50065.9375 59.04884 17881.951172 60.045132 16314.789062 60.05653 21710.511719 63.142719 7450.915039 65.179314 6029.087402 65.623299 6662.143555 67.054993 85681.875 69.07061 426656.6875 69.074471 13977.463867 70.06588 114325.398438 71.086243 18211.988281 72.045097 411447.0 74.02417 43362.40625 74.06076 78820.679688 74.096809 8787.083008 76.042183 14925.772461 76.051201 2404673.5 76.054482 48061.890625 76.768646 6973.686523 79.05484 147782.15625 81.06044 38199.550781 81.070473 5554209.0 81.080276 41474.472656 81.083199 16270.993164 83.086082 9303.954102 84.056061 17310.162109 84.081429 10125.829102 85.040169 16497.53125 88.039513 10132.258789 92.549019 14815.328125 92.55484 16775.064453 93.070427 20720.945312 95.085953 1388430.625 95.098541 10138.844727 102.055344 225844.28125 102.066292 110776.1875 107.086319 8472.484375 109.101433 88113.398438 112.086967 14433.831055 114.055206 77403.59375 114.066383 129883.195312 114.102783 12714.008789 116.082077 119626.3125 117.06617 23574.322266 118.050003 2535346.75 120.065651 267587.1875 130.049942 19524.628906 130.097855 12577.209961 131.092697 406483.46875 131.119278 7302.184082 132.065659 26989.789062 132.07666 79307.1875 135.076218 138236.359375 137.132309 1045882.1875 145.108383 11353.974609 158.091476 10754.303711 159.087448 708966.6875 160.043549 52466.988281 160.050201 38774.695312 160.071457 7342734.5 160.09906 43717.277344 177.038193 12707.166992 177.065598 84888.507812 177.073105 58190.9375 177.097992 11146015.0 177.123795 62445.375 177.129883 75234.71875 177.139877 32702.494141 189.097809 95163.617188 192.1745 244224.765625 192.192474 9599.416992 197.106537 7540.695312 208.205795 9544.302734 210.220612 22344.794922 238.179932 15953.725586 253.593384 8306.165039 254.211273 34587.492188 262.822693 7836.912109 267.213501 15547.511719 267.884155 7667.63916 295.208221 10981.493164 296.195282 8406.322266 313.222809 2028136.75 313.256165 82034.46875 314.554077 7524.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016347668 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H27NO2/c1-14(2)5-4-6-15(3)9-11-19-12-10-16-7-8-17(20)18(21)13-16/h5,7-9,13,19-21H,4,6,10-12H2,1-3H3/b15-9+ INCHIAUX=WSBJXZBXFPEWKD-OQLLNIDSSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347668 SCANS=4641 57.070629 164971.59375 67.054901 336537.5625 67.618683 85974.4375 69.06707 148987.0 69.070633 1810456.75 79.054787 463934.375 81.070503 23147690.0 91.054832 433881.09375 92.547363 177650.46875 92.553284 434100.28125 92.559677 86775.734375 92.75666 82158.429688 95.085983 5266861.0 95.092163 216128.453125 99.248123 110075.4375 109.101402 339257.59375 118.079231 94584.515625 119.048859 186025.828125 134.096634 199095.109375 137.059586 33248704.0 137.132339 5828600.5 137.143036 223753.328125 140.037338 198549.390625 144.081085 107698.140625 149.059891 365627.59375 152.070099 185408.015625 154.086075 16713167.0 166.086304 1647546.375 263.648956 122159.25 290.210999 3581699.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347669 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H27NO2/c1-14(2)5-4-6-15(3)9-11-19-12-10-16-7-8-17(20)18(21)13-16/h5,7-9,13,19-21H,4,6,10-12H2,1-3H3/b15-9+ INCHIAUX=WSBJXZBXFPEWKD-OQLLNIDSSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347669 SCANS=4642 53.03952 36943.273438 54.105259 30303.701172 55.05526 76552.5 57.07074 173629.859375 63.779789 36144.28125 65.03968 51220.308594 67.054977 161842.828125 69.070633 1450608.625 69.074409 72939.453125 71.086411 43046.289062 73.228149 35886.035156 77.039322 69755.890625 79.054893 536409.0625 81.070503 13546753.0 81.080391 89052.703125 82.074013 73992.109375 83.077377 43212.109375 83.086098 529561.5625 91.054626 471136.3125 92.55307 113058.570312 93.070213 47528.019531 95.049561 82829.335938 95.079521 42932.734375 95.085983 3281450.25 97.101608 132986.46875 105.070198 4171065.25 106.059303 42914.191406 106.065079 204115.53125 107.049507 898948.4375 107.056534 76988.25 109.101471 235992.03125 111.540039 43021.136719 111.806427 37352.832031 117.070053 372473.125 118.065498 275627.6875 119.049393 126842.992188 120.080963 452637.40625 121.065407 60084.136719 122.09642 137612.453125 123.843521 44278.144531 132.08078 46623.375 134.06308 53319.488281 134.07518 168532.328125 134.080276 116898.945312 134.096375 23616540.0 134.11734 168393.6875 135.033203 59465.210938 135.043976 4720237.0 135.117737 44689.191406 136.047699 84736.859375 136.075516 95504.367188 137.038193 95128.304688 137.059586 19097222.0 137.132309 3323592.75 138.712967 38195.5625 149.059616 188770.28125 152.07045 477706.78125 153.073593 53744.992188 154.08609 9285399.0 154.133789 82291.71875 154.158569 68186.671875 156.174454 923350.875 164.070374 956900.0625 166.086151 801436.8125 168.154327 36729.179688 168.172974 40338.15625 175.074661 54185.777344 175.579514 39166.777344 185.20079 36571.976562 189.091171 71963.65625 197.887726 44625.640625 244.205658 3232884.25 258.221375 1460162.25 290.210571 10012578.0 290.24649 2890650.5 290.278778 96037.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016347670 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H27NO2/c1-14(2)5-4-6-15(3)9-11-19-12-10-16-7-8-17(20)18(21)13-16/h5,7-9,13,19-21H,4,6,10-12H2,1-3H3/b15-9+ INCHIAUX=WSBJXZBXFPEWKD-OQLLNIDSSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347670 SCANS=4643 50.043861 3724.276123 53.039619 3728.233887 54.244881 3449.123535 57.070709 18129.365234 61.09359 3639.779785 62.18404 3971.681885 65.039673 5735.243164 67.054947 29852.457031 69.07061 173873.40625 69.074471 5941.42334 79.054749 55428.089844 81.070457 2114001.5 81.080383 12641.674805 82.073776 7388.571289 83.086128 8989.704102 88.040138 7467.51416 91.054657 30463.759766 92.550522 25540.982422 93.070473 13991.391602 95.079536 7073.955078 95.081413 7784.337891 95.08593 468946.21875 102.037468 12248.418945 104.05304 4341.87207 105.070137 82027.054688 107.049263 9408.045898 107.086197 10502.964844 108.025284 4346.221191 109.101227 40234.53125 113.009323 5119.935059 116.070633 8410.6875 119.049339 20048.996094 122.095901 4342.916016 125.095627 4295.901855 134.085739 6343.910645 134.096283 366861.375 134.106918 10277.152344 134.111343 6797.614746 135.044037 21106.474609 135.117065 10713.421875 137.03775 17506.267578 137.04245 15832.538086 137.059525 2752971.25 137.124283 8872.65918 137.132263 490059.84375 142.665222 4415.780273 144.08078 7194.515625 148.042419 46497.683594 149.059814 32588.982422 152.031235 11359.541016 152.070511 19456.544922 152.516891 4910.36084 153.127548 9067.082031 154.047211 147936.828125 154.059036 8104.22168 154.085999 1236080.25 155.14325 8401.470703 156.175461 7900.812012 161.059311 5362.352539 164.070297 9896.897461 166.047363 8775.499023 166.086075 155829.9375 166.100143 5595.841309 168.174622 13350.233398 171.130203 5719.598145 175.075073 6652.556641 183.220612 4400.54541 184.317398 4117.051758 203.107178 5828.049805 204.721375 4306.208008 210.184616 34764.707031 217.121536 7174.416016 244.172394 40987.007812 244.205322 15367.099609 258.220734 19654.007812 272.167114 13118.876953 273.18042 5154.870605 290.172363 398699.34375 290.210052 281947.71875 290.246033 45253.511719 290.281799 15517.514648 END IONS BEGIN IONS TITLE=CCMSLIB00016347671 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCC(=O)O INCHI=InChI=1S/C14H25NO2/c1-12(2)6-4-7-13(3)9-11-15-10-5-8-14(16)17/h6,9,15H,4-5,7-8,10-11H2,1-3H3,(H,16,17)/b13-9+ INCHIAUX=WIZBTCGHUVVWOZ-UKTHLTGXSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347671 SCANS=4644 50.000881 160120.953125 53.039471 177502.203125 57.070648 532151.6875 67.054901 769763.0625 69.034126 463243.15625 69.070618 5465671.5 69.073318 102820.835938 69.07444 178333.828125 71.086258 169777.890625 76.927597 143611.953125 79.05481 1401870.25 81.060478 633982.0625 81.062477 355167.96875 81.070488 84983256.0 81.080307 621372.1875 86.055267 239031.375 86.060577 5869787.5 87.044594 11132479.0 92.552834 461830.9375 93.070862 167546.578125 95.08596 17930324.0 98.060211 1186731.375 104.070923 45490464.0 109.101334 1052134.25 110.430931 139375.515625 116.070763 2900194.75 137.132324 22258748.0 236.738602 158111.625 240.159348 218779.421875 240.195419 12537626.0 249.454269 149831.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016347672 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCC(=O)O INCHI=InChI=1S/C14H25NO2/c1-12(2)6-4-7-13(3)9-11-15-10-5-8-14(16)17/h6,9,15H,4-5,7-8,10-11H2,1-3H3,(H,16,17)/b13-9+ INCHIAUX=WIZBTCGHUVVWOZ-UKTHLTGXSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347672 SCANS=4645 57.070648 95066.023438 58.769989 13559.551758 67.054916 146165.234375 69.034264 72461.875 69.070618 1031700.625 69.07444 40734.925781 70.065903 47680.496094 71.08638 27907.921875 79.054848 219974.171875 81.060493 66229.492188 81.062523 48837.046875 81.07048 10888309.0 81.080353 89138.195312 81.083282 25680.699219 86.055237 32698.365234 86.060577 824060.0625 87.044579 1722902.5 92.549721 48032.4375 92.555412 23058.855469 95.085953 2781943.25 98.06044 713183.6875 98.066811 34177.300781 104.070923 6215185.5 104.085159 39495.445312 109.101242 162992.875 116.070793 1515155.125 119.08551 44683.753906 119.294693 14476.212891 137.132324 2947918.25 212.01738 15798.660156 240.195389 2041359.5 248.906265 17280.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016347673 PEPMASS=248.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C15H25N3/c1-13(2)5-4-6-14(3)7-9-16-10-8-15-11-17-12-18-15/h5,7,11-12,16H,4,6,8-10H2,1-3H3,(H,17,18)/b14-7+ INCHIAUX=VYAMOAVGIIWLQZ-VGOFMYFVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347673 SCANS=4646 57.070469 145376.65625 67.05484 218153.28125 69.067413 85030.75 69.070572 2488772.25 69.856934 87500.804688 76.032028 104870.960938 79.05484 356675.53125 81.07045 16015939.0 83.060959 1006694.5 92.552338 330755.0625 95.06076 13254076.0 95.081429 94109.664062 95.085876 3909416.25 107.060677 193482.375 109.101372 245993.046875 110.071472 405417.34375 112.0662 173525.875 112.087097 59642304.0 112.107643 154439.9375 121.574211 104124.46875 122.150131 91010.429688 124.086922 7220894.0 137.132248 2583597.5 160.819458 98168.632812 213.101685 89301.1875 231.185013 138563.9375 248.211624 28251342.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347674 PEPMASS=248.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C15H25N3/c1-13(2)5-4-6-14(3)7-9-16-10-8-15-11-17-12-18-15/h5,7,11-12,16H,4,6,8-10H2,1-3H3,(H,17,18)/b14-7+ INCHIAUX=VYAMOAVGIIWLQZ-VGOFMYFVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347674 SCANS=4647 55.23587 87084.351562 64.440971 103458.625 67.054947 229497.328125 67.507248 97934.210938 68.050232 97738.320312 69.07061 2160156.75 75.011307 86236.382812 79.055008 221212.75 79.497482 82706.359375 81.070488 14200875.0 82.3302 102444.382812 83.060997 903023.3125 92.550041 339962.34375 92.555344 115537.085938 93.569107 99355.929688 95.060806 11304220.0 95.085953 2911640.5 97.027672 118281.898438 109.101669 218057.09375 110.071632 477008.8125 112.071327 309062.375 112.087173 53292400.0 124.086983 7103808.0 137.132355 2386642.0 185.63858 104478.0625 227.878357 109401.03125 231.185303 139373.5625 248.211731 27248082.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347675 PEPMASS=248.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C15H25N3/c1-13(2)5-4-6-14(3)7-9-16-10-8-15-11-17-12-18-15/h5,7,11-12,16H,4,6,8-10H2,1-3H3,(H,17,18)/b14-7+ INCHIAUX=VYAMOAVGIIWLQZ-VGOFMYFVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347675 SCANS=4648 53.03952 95251.65625 57.070709 159546.875 62.052021 126724.484375 67.054916 402265.09375 68.050278 105014.023438 69.067772 89049.539062 69.070587 3726888.25 69.07444 125019.359375 79.054787 714446.0 81.070473 28846866.0 81.080399 160551.75 82.053383 127479.03125 83.060921 2152706.5 88.111107 79696.75 92.550301 388111.15625 93.06987 80289.015625 95.048302 122848.914062 95.060799 23929376.0 95.085907 7085627.5 107.060677 121810.0625 109.101196 600234.75 110.07151 681175.5 112.07093 525417.125 112.087158 100747456.0 112.099693 614115.75 112.103523 746016.25 112.117867 82814.765625 112.120979 101388.25 124.086967 13913384.0 137.132339 4699775.5 142.879654 91433.03125 170.360428 105093.117188 174.560837 93541.757812 178.199066 91482.21875 231.18602 123214.132812 248.15863 286178.96875 248.211716 46347664.0 248.252182 242989.78125 248.265121 392843.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016347676 PEPMASS=325.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H32N4O2/c1-13(2)7-6-8-14(3)10-12-21-17(19)20-11-5-4-9-15(18)16(22)23/h7,10,15H,4-6,8-9,11-12,18H2,1-3H3,(H,22,23)(H3,19,20,21)/b14-10+/t15-/m0/s1 INCHIAUX=KNNRHDFFFKPVSK-IPJDOKCGSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347676 SCANS=4649 52.924061 6384.645508 57.07066 19690.976562 59.04892 9512.24707 59.703209 9001.417969 60.056431 132894.484375 67.054977 61250.921875 69.067772 17763.162109 69.070633 462014.96875 69.073807 12128.898438 73.064056 44544.789062 73.617073 7024.864746 74.535507 7649.626953 76.035454 8247.996094 79.054893 78292.3125 79.930733 7626.436523 79.936417 7783.285156 81.070457 2455361.5 81.313454 17842.847656 83.085922 10409.709961 84.081322 885624.875 84.085167 17441.623047 85.065224 39316.476562 86.096947 210821.75 92.551361 9822.129883 93.070129 11685.210938 95.085938 701802.0 97.076332 32671.308594 98.096863 97566.726562 99.092216 64333.097656 101.095016 142761.09375 102.091507 27229.671875 109.076248 17860.033203 109.101509 59875.730469 111.092003 87620.46875 112.075996 69822.125 114.091362 26739.726562 126.10257 670145.0625 127.08651 105423.890625 127.635887 9091.328125 128.118225 204525.703125 129.101822 55070.6875 130.086166 1405699.5 133.084503 18432.105469 135.116943 11433.021484 136.086761 13473.794922 137.132263 419152.1875 137.142975 18020.650391 140.117706 12847.233398 141.10199 12705.59082 142.086212 128540.453125 144.112961 5059145.5 144.131683 27424.183594 144.13652 36947.507812 145.144501 219507.71875 147.11264 119610.890625 152.037033 40911.542969 153.040237 16720.857422 154.097321 88430.898438 155.0811 101888.875 156.112808 12098.359375 157.144241 46091.746094 170.116257 20903.566406 171.123596 39690.519531 172.107712 1832894.375 184.107315 50903.25 187.099045 15320.124023 188.126556 869900.875 189.098846 55730.894531 189.106705 53282.632812 189.134293 9866453.0 189.169876 70943.585938 189.17926 19774.214844 189.189651 10647.485352 201.13385 27345.589844 222.221436 16731.326172 234.184525 10448.012695 244.890503 10466.286133 248.201111 21462.789062 257.19751 14835.991211 264.241028 10981.677734 266.211029 29159.876953 280.237305 120906.25 281.269409 112970.171875 289.237244 19465.867188 307.247253 47865.8125 308.231415 24121.773438 325.259094 9303085.0 325.338348 73965.8125 325.359711 21733.873047 325.383362 14897.779297 327.273743 33453.773438 328.277893 10263.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016347677 PEPMASS=325.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H32N4O2/c1-13(2)7-6-8-14(3)10-12-20-15(16(22)23)9-4-5-11-21-17(18)19/h7,10,15,20H,4-6,8-9,11-12H2,1-3H3,(H,22,23)(H4,18,19,21)/b14-10+/t15-/m0/s1 INCHIAUX=QZNNKEGPUMNQES-IPJDOKCGSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347677 SCANS=4650 52.924061 6384.645508 57.07066 19690.976562 59.04892 9512.24707 59.703209 9001.417969 60.056431 132894.484375 67.054977 61250.921875 69.067772 17763.162109 69.070633 462014.96875 69.073807 12128.898438 73.064056 44544.789062 73.617073 7024.864746 74.535507 7649.626953 76.035454 8247.996094 79.054893 78292.3125 79.930733 7626.436523 79.936417 7783.285156 81.070457 2455361.5 81.313454 17842.847656 83.085922 10409.709961 84.081322 885624.875 84.085167 17441.623047 85.065224 39316.476562 86.096947 210821.75 92.551361 9822.129883 93.070129 11685.210938 95.085938 701802.0 97.076332 32671.308594 98.096863 97566.726562 99.092216 64333.097656 101.095016 142761.09375 102.091507 27229.671875 109.076248 17860.033203 109.101509 59875.730469 111.092003 87620.46875 112.075996 69822.125 114.091362 26739.726562 126.10257 670145.0625 127.08651 105423.890625 127.635887 9091.328125 128.118225 204525.703125 129.101822 55070.6875 130.086166 1405699.5 133.084503 18432.105469 135.116943 11433.021484 136.086761 13473.794922 137.132263 419152.1875 137.142975 18020.650391 140.117706 12847.233398 141.10199 12705.59082 142.086212 128540.453125 144.112961 5059145.5 144.131683 27424.183594 144.13652 36947.507812 145.144501 219507.71875 147.11264 119610.890625 152.037033 40911.542969 153.040237 16720.857422 154.097321 88430.898438 155.0811 101888.875 156.112808 12098.359375 157.144241 46091.746094 170.116257 20903.566406 171.123596 39690.519531 172.107712 1832894.375 184.107315 50903.25 187.099045 15320.124023 188.126556 869900.875 189.098846 55730.894531 189.106705 53282.632812 189.134293 9866453.0 189.169876 70943.585938 189.17926 19774.214844 189.189651 10647.485352 201.13385 27345.589844 222.221436 16731.326172 234.184525 10448.012695 244.890503 10466.286133 248.201111 21462.789062 257.19751 14835.991211 264.241028 10981.677734 266.211029 29159.876953 280.237305 120906.25 281.269409 112970.171875 289.237244 19465.867188 307.247253 47865.8125 308.231415 24121.773438 325.259094 9303085.0 325.338348 73965.8125 325.359711 21733.873047 325.383362 14897.779297 327.273743 33453.773438 328.277893 10263.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016347678 PEPMASS=268.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H25NO3/c1-11(2)5-4-6-12(3)7-8-16-10-13(17)9-14(16)15(18)19/h5,7,13-14,17H,4,6,8-10H2,1-3H3,(H,18,19)/b12-7+ INCHIAUX=HTBDSWFHQDQIKY-KPKJPENVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347678 SCANS=4651 56.824631 76558.890625 57.070629 203791.09375 58.440929 92646.039062 67.054863 357450.5625 68.050247 472384.96875 69.070633 2166908.25 69.974121 90277.640625 71.086403 139807.609375 72.380791 92223.742188 79.05484 632226.5625 81.060493 286739.1875 81.070473 35231628.0 81.080093 153847.234375 85.676811 99945.773438 86.055229 238706.96875 86.060593 6393114.5 92.550827 560340.8125 95.079681 168528.703125 95.085953 7937296.0 109.101486 515255.25 114.05529 433848.5 116.070992 348801.375 129.495041 114880.398438 130.049591 232904.1875 132.044708 344636.8125 132.049652 333470.78125 132.065445 54329824.0 132.085983 374324.03125 137.132309 10183482.0 144.053757 196637.609375 144.065369 4643240.5 194.274979 112126.328125 195.857941 99120.15625 231.007263 112743.835938 268.190186 8682446.0 268.220215 156295.84375 285.737122 112688.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016347679 PEPMASS=268.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H25NO3/c1-11(2)5-4-6-12(3)7-8-16-10-13(17)9-14(16)15(18)19/h5,7,13-14,17H,4,6,8-10H2,1-3H3,(H,18,19)/b12-7+ INCHIAUX=HTBDSWFHQDQIKY-KPKJPENVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347679 SCANS=4652 50.124821 3640.062256 55.055111 4226.914062 57.07077 24992.650391 57.07309 4424.229492 67.054947 41791.378906 68.050323 14186.93457 69.070633 137367.34375 71.086128 7905.931152 79.054871 58376.707031 81.060509 19469.173828 81.0625 13060.886719 81.070503 2865609.75 81.078369 20046.111328 81.080383 22024.041016 83.708527 4672.148438 86.060638 175309.8125 86.096977 642696.3125 88.039833 98675.84375 89.374023 4619.166504 92.549454 13935.381836 93.070236 5268.765137 95.085983 610500.4375 98.353256 4621.402832 99.10743 5094.109863 109.101379 36780.074219 114.05468 10866.181641 116.070663 11076.738281 119.293472 4148.397461 130.050262 5289.445801 130.21875 4644.335449 132.065506 1350893.25 132.081512 14517.164062 132.101852 1300395.75 137.132355 758204.125 144.065353 124959.742188 144.101868 85133.664062 181.060516 8977.424805 227.067398 4719.297363 268.189667 214916.5625 268.22583 38444.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016347680 PEPMASS=290.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_citral (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H25NO3/c1-11(2)5-4-6-12(3)7-8-16-10-13(17)9-14(16)15(18)19/h5,7,13-14,17H,4,6,8-10H2,1-3H3,(H,18,19)/b12-7+ INCHIAUX=HTBDSWFHQDQIKY-KPKJPENVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347680 SCANS=4653 57.070801 7050.060059 57.219528 2100.953125 58.315811 1918.577881 58.699558 2091.975098 59.050121 2285.486572 65.039581 4861.954102 65.931259 2224.06665 67.054977 18230.826172 69.067734 2749.877441 69.070633 105016.1875 69.074448 3391.862305 73.923721 2437.812988 79.054749 29732.535156 79.05825 2263.590332 80.449112 2550.597168 81.060501 9228.907227 81.062866 4765.435059 81.070488 1184384.5 81.080406 7578.050293 81.083153 3626.596436 82.073929 5487.658691 83.086166 6194.225586 86.543968 2578.183594 88.039848 5798.170898 91.054703 18510.425781 92.55024 3438.057617 93.070389 5442.02002 95.049423 2513.003174 95.079514 3641.327148 95.085983 274065.9375 96.029823 2565.840576 97.101837 2798.668945 98.060722 3349.560059 102.037308 3832.903076 105.07016 88508.796875 107.049431 6687.662109 108.04258 5408.920898 109.101593 22628.691406 116.070869 4249.210449 117.069862 5041.161133 119.049072 19234.820312 120.08091 4085.936035 122.944183 2887.920166 123.11673 4761.20459 132.065445 8272.142578 133.068756 3661.896973 134.069595 6739.802246 134.096344 476696.59375 135.043823 41627.15625 135.116699 5696.003418 137.037506 11055.307617 137.059586 1597573.125 137.121109 3778.429932 137.132309 282869.90625 148.042221 7800.096191 149.059662 16783.130859 152.031647 11262.685547 152.07048 13874.796875 153.127792 4126.939941 154.037338 2700.144043 154.047287 178544.25 154.058762 4868.936523 154.086075 759377.4375 155.142838 3785.853027 156.17453 6541.349609 163.076172 3618.989258 164.070023 11384.754883 166.047852 10676.586914 166.073074 5770.699219 166.086197 87719.9375 168.174316 8610.052734 188.12796 3983.310791 196.928619 2668.358398 210.184921 11996.892578 217.123962 3379.237549 244.170364 18630.662109 244.204926 21222.935547 258.201355 3009.590576 258.221954 27037.435547 272.165222 10821.823242 273.181885 4452.237793 290.171936 509927.71875 290.210114 219431.59375 290.246277 65763.945312 290.282532 31905.865234 END IONS BEGIN IONS TITLE=CCMSLIB00016347681 PEPMASS=334.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H27NO4/c1-13(2)5-4-6-14(3)9-10-20-16(19(23)24)11-15-7-8-17(21)18(22)12-15/h5,7-9,12,16,20-22H,4,6,10-11H2,1-3H3,(H,23,24)/b14-9+ INCHIAUX=WKBYZRCGOOWZNQ-NTEUORMPSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347681 SCANS=4654 54.717751 7232.616699 56.300941 7264.563965 56.824612 7198.702637 57.000259 7624.741699 57.07069 18877.519531 59.474602 8460.125977 60.725159 8344.173828 64.331444 8204.033203 67.055008 55115.234375 69.067101 13701.037109 69.070663 167852.375 79.054832 98355.203125 81.070503 3328664.75 81.08007 13437.878906 92.548508 37191.246094 92.555069 27576.191406 93.070618 14290.135742 95.050171 8061.05957 95.079491 9734.238281 95.085983 778018.8125 95.363037 8484.474609 107.04924 23122.123047 109.101196 50086.207031 111.044296 24842.699219 112.843918 9553.078125 124.970093 12693.129883 135.043991 301917.71875 135.117508 9427.007812 137.059906 19436.708984 137.13237 819930.125 139.038849 536848.9375 139.049973 18516.695312 142.345459 9194.428711 146.060303 11593.567383 152.07048 2151505.75 161.092316 39847.625 162.054855 14865.642578 163.038818 143491.640625 164.070419 400327.53125 164.084351 9378.394531 174.091278 90847.625 179.165543 10942.717773 181.049316 1843482.0 198.075912 2716680.0 198.113434 13771.091797 208.059647 18899.634766 209.064575 11022.337891 209.905807 12039.248047 210.076172 229047.765625 268.257019 28719.0 269.266754 10517.384766 334.169373 19584.261719 334.20697 51603.285156 337.636536 10234.321289 END IONS BEGIN IONS TITLE=CCMSLIB00016347682 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H29NO2/c1-12(2)7-6-8-14(5)9-10-17-15(16(18)19)11-13(3)4/h7,9,13,15,17H,6,8,10-11H2,1-5H3,(H,18,19)/b14-9+ INCHIAUX=RZZPJYIXAGQXGD-NTEUORMPSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347682 SCANS=4655 57.070671 59610.078125 59.52668 10975.96582 67.055 80383.421875 68.050232 41260.875 69.07061 379534.0625 71.086212 15644.117188 79.054871 154665.6875 81.060623 48683.058594 81.07048 7314328.0 81.080399 50067.402344 84.476631 10172.847656 86.05526 16566.292969 86.060593 472313.96875 86.096962 1668774.625 88.039757 291738.5 92.550209 84769.085938 93.070457 23561.392578 95.081367 36992.675781 95.085953 1681644.125 109.101578 120192.828125 114.055183 29486.542969 116.070992 36973.792969 124.827187 11841.987305 130.050095 25511.875 132.06546 3478824.25 132.101822 3409750.5 137.132309 1873302.0 144.06543 299567.5 144.101776 213853.328125 181.060211 28423.878906 192.698212 12719.445312 193.068954 12680.397461 205.125214 13349.326172 268.189941 502002.03125 268.225952 95850.179688 282.872955 12931.014648 END IONS BEGIN IONS TITLE=CCMSLIB00016347683 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H29NO2/c1-12(2)7-6-8-14(5)9-10-17-15(16(18)19)11-13(3)4/h7,9,13,15,17H,6,8,10-11H2,1-5H3,(H,18,19)/b14-9+ INCHIAUX=RZZPJYIXAGQXGD-NTEUORMPSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347683 SCANS=4656 53.039459 5445.555176 53.920052 2558.511719 55.05508 2869.892822 55.17448 2685.912109 57.07077 10768.866211 62.43214 2254.002197 67.054947 24677.960938 67.234428 2551.640137 69.070641 36697.730469 71.086189 5278.317871 79.054863 45351.863281 81.060593 13504.010742 81.06263 12062.326172 81.070503 2114698.5 81.080383 14645.173828 86.060783 3704.276855 86.086128 3880.81543 86.096977 611453.3125 88.039833 76689.921875 90.904617 2560.277344 92.550362 11531.81543 92.555717 3882.568604 93.070236 3833.467773 95.085983 426631.625 96.081497 3520.92334 105.070541 4371.324219 109.101547 26710.228516 110.218773 3109.494141 114.091591 42316.863281 114.946243 2772.082031 115.075478 8129.174316 116.070862 5412.104004 130.30719 2872.614502 132.065781 45581.703125 132.081589 6412.196777 132.101883 1181534.5 136.433548 3058.038086 137.132355 591181.5 144.06514 5382.630371 144.101761 61248.25 147.77597 3154.67627 230.668488 3588.684814 267.734985 15267.295898 268.182312 6238.109863 268.227295 75623.40625 280.920135 3051.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016347684 PEPMASS=276.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-12(2)6-5-7-13(3)8-9-14(4)10-11-18(15,16)17/h6,8H,5,7,9-11H2,1-4H3,(H,15,16,17)/b13-8+ INCHIAUX=HEWXRCFMXZFKIF-MDWZMJQESA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347684 SCANS=4657 53.039452 88208.46875 55.05526 67971.90625 57.07074 147016.46875 58.065929 905747.0625 59.073959 138497.515625 65.038811 66037.445312 67.055054 481688.34375 69.070663 1301820.875 79.054932 586908.8125 81.070503 24382700.0 81.080338 127418.929688 81.165848 71905.507812 83.086128 159999.53125 92.548439 94939.265625 92.553459 194330.234375 93.070251 191454.734375 93.49469 80514.21875 95.079643 101369.078125 95.085983 6675184.5 96.995811 299533.65625 105.070183 317581.53125 109.101486 399063.78125 114.803482 93296.125 121.064911 6731346.5 122.027153 833291.625 122.068573 200308.515625 134.096313 1196894.125 137.124222 124433.195312 137.132401 4321997.5 137.147614 114348.234375 139.995163 116710.007812 140.008514 244277.046875 140.014832 880808.5 140.019287 603413.3125 140.037476 122867056.0 140.055374 861917.5625 140.060043 964697.125 140.066437 306524.8125 140.072784 175908.421875 140.118317 259714.828125 152.02475 95077.804688 152.037445 5456676.5 152.050034 208370.59375 156.174622 530739.125 276.162628 4175661.75 276.23172 6232632.5 297.19101 105859.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016347685 PEPMASS=276.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-12(2)6-5-7-13(3)8-9-14(4)10-11-18(15,16)17/h6,8H,5,7,9-11H2,1-4H3,(H,15,16,17)/b13-8+ INCHIAUX=HEWXRCFMXZFKIF-MDWZMJQESA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347685 SCANS=4658 57.070621 273875.875 58.065922 1067180.875 58.707588 102605.148438 64.945763 103912.9375 67.054939 546346.875 69.07061 1561646.125 74.302429 125015.328125 79.054741 537443.3125 81.070473 23656932.0 92.546829 233870.703125 92.552887 856304.75 95.08596 6950647.5 95.092216 295659.875 96.995819 288790.34375 109.101303 342338.84375 122.027122 821239.125 137.124252 126579.960938 137.132324 4644264.5 139.988708 194717.796875 140.002228 183223.875 140.008545 312994.28125 140.014633 1024354.5 140.019287 660306.8125 140.037415 139782016.0 140.055328 935180.3125 140.059891 1001559.8125 140.066391 383573.71875 152.037384 3347722.75 176.777496 111630.585938 233.422119 138830.90625 276.162323 6112553.5 276.19281 244463.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016347686 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-12(2)6-5-7-13(3)8-9-14(4)10-11-18(15,16)17/h6,8H,5,7,9-11H2,1-4H3,(H,15,16,17)/b13-8+ INCHIAUX=HEWXRCFMXZFKIF-MDWZMJQESA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:4769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347686 SCANS=4659 57.07066 1753.968018 58.065891 2401.710938 58.312271 1802.481934 65.845177 1731.720337 69.070358 6112.100586 69.463409 1720.669922 81.070457 56817.703125 83.085587 2085.130859 84.556282 2056.081787 92.548477 4273.438965 92.554512 4913.272461 95.085999 18500.060547 104.56411 1892.25647 105.070297 5458.583008 113.963753 6964.803711 121.056473 4140.061035 121.064949 60859.929688 131.973984 6331.518066 134.095871 10323.838867 137.132019 16712.882812 140.037415 296623.03125 152.037323 14450.974609 156.017136 1927.630859 156.174393 9886.288086 182.93045 1984.481812 211.930588 8702.480469 265.533234 2124.596191 276.165405 3516.612793 276.202087 3196.809082 276.2323 45541.34375 276.268036 30424.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016347687 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-12(2)6-5-7-13(3)8-9-14(4)10-11-18(15,16)17/h6,8H,5,7,9-11H2,1-4H3,(H,15,16,17)/b13-8+ INCHIAUX=HEWXRCFMXZFKIF-MDWZMJQESA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:4443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347687 SCANS=4660 59.333691 1732.126465 66.261147 1627.895996 73.559692 1998.994263 80.742844 1663.426392 81.070511 13432.236328 89.32756 1850.251953 90.452431 1967.587769 92.551163 2242.649658 93.796608 1934.30249 95.085457 4684.770996 105.070038 2870.837646 121.064987 10991.077148 121.232262 2020.404907 137.132401 2959.278564 140.037445 60806.527344 152.03717 3399.041748 165.192902 2031.53125 243.733337 1925.518433 276.167175 3775.586426 276.196899 4740.464355 276.232147 10944.714844 276.267731 18156.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016347688 PEPMASS=293.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_citral (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-12(2)6-5-7-13(3)8-9-14(4)10-11-18(15,16)17/h6,8H,5,7,9-11H2,1-4H3,(H,15,16,17)/b13-8+ INCHIAUX=HEWXRCFMXZFKIF-MDWZMJQESA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347688 SCANS=4661 57.070679 8361.604492 58.06596 25282.347656 59.073971 9984.944336 63.94973 3707.431641 64.052719 4037.272461 64.97036 5480.141113 67.055023 22230.462891 69.039818 3876.351318 69.070633 76869.867188 69.866951 3776.901367 73.076149 4028.155518 73.55761 4147.149902 75.620537 4351.339355 79.054878 29357.306641 79.188812 4085.916992 81.070503 1349979.375 81.080177 7411.15625 83.085876 4834.410645 91.05471 7959.966309 92.550827 11703.532227 95.085983 314447.75 95.092209 10792.283203 95.095078 5791.556641 95.104271 3534.804199 96.122459 3966.302734 96.995903 9904.408203 109.10154 11928.151367 113.356308 5203.914551 119.049469 9535.458008 120.052917 5733.178711 122.02742 29605.160156 134.09639 7749.339355 135.099777 12646.873047 136.103134 7460.814453 137.059647 169528.59375 137.086624 33589.421875 137.132416 334468.46875 138.05278 9681.979492 138.062973 137045.265625 138.073608 6167.583984 139.237488 5312.132812 139.99472 11819.074219 140.007996 19078.185547 140.014923 58127.445312 140.01944 50028.597656 140.037476 8460369.0 140.055527 47624.425781 140.060104 64449.449219 140.06633 24287.568359 140.073013 10144.670898 140.086807 9745.889648 152.037476 227057.328125 152.050156 10163.859375 156.174225 17714.298828 157.178131 24228.244141 159.627518 5449.149414 166.085922 5385.437012 168.113251 7444.16748 169.116119 5874.152344 169.17926 5626.676758 275.22467 8030.617188 276.162415 1277564.125 293.200836 8320.419922 293.229736 348132.53125 293.280151 10981.165039 END IONS BEGIN IONS TITLE=CCMSLIB00016347689 PEPMASS=293.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_citral (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-12(2)6-5-7-13(3)8-9-14(4)10-11-18(15,16)17/h6,8H,5,7,9-11H2,1-4H3,(H,15,16,17)/b13-8+ INCHIAUX=HEWXRCFMXZFKIF-MDWZMJQESA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347689 SCANS=4662 57.916981 3130.733154 58.065948 16441.302734 59.073799 3287.760498 67.055008 13781.828125 69.07061 60750.609375 75.640694 3304.358887 79.054787 15943.493164 81.050003 3199.469971 81.07045 715013.25 82.073441 4766.971191 92.552208 4256.187988 95.08593 180159.078125 95.092148 7751.039551 96.99604 4534.020996 105.057953 3729.981201 109.101379 8530.979492 113.832817 4133.560547 114.933037 4487.919434 118.613892 3699.778564 119.049637 4640.011719 122.027023 12366.092773 129.452621 3631.037354 136.047241 4826.77832 137.049393 6109.185547 137.059341 67738.109375 137.087189 15141.125 137.123245 3271.854492 137.132309 187740.15625 138.052505 6902.729492 138.062775 49769.488281 139.991806 3556.003906 139.995056 4902.946289 140.008499 12731.322266 140.01503 41636.738281 140.019684 37243.160156 140.029449 105121.46875 140.037384 5283327.5 140.060287 32299.839844 140.072937 6488.411621 140.0793 5284.015137 148.543716 3546.723877 152.037094 37151.765625 153.127609 5255.415039 154.130646 5679.692383 156.17453 8106.923828 157.178146 10252.200195 170.138412 3587.512451 205.955078 4460.471191 276.138672 13957.699219 276.162292 836195.125 293.229675 151196.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347690 PEPMASS=298.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C16H27NO4/c1-11(2)7-6-8-12(3)9-10-17-15(16(19)20)13(4)21-14(5)18/h7,9,13,15,17H,6,8,10H2,1-5H3,(H,19,20)/b12-9+/t13-,15+/m1/s1 INCHIAUX=RWHZOZGBUAFAPL-MVHRNJCLSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347690 SCANS=4663 53.039551 13636.087891 55.054932 10741.587891 56.050282 105023.828125 57.070702 40479.867188 64.539513 8216.654297 66.047371 9937.714844 66.419159 8510.783203 67.054977 80824.179688 68.05011 21633.806641 68.773277 8107.384277 69.070602 166815.0625 71.086166 12859.057617 74.060707 68056.578125 79.054848 123765.328125 81.06057 38837.089844 81.062912 23422.435547 81.070488 5136882.5 81.080406 34386.804688 82.073792 16127.482422 82.692947 9478.287109 84.044937 21558.496094 86.060631 26842.085938 92.552483 64396.410156 95.08136 22081.6875 95.085968 1215157.25 95.414146 8752.068359 95.879128 9194.901367 98.06073 21683.318359 102.037247 11287.332031 102.055298 2091299.375 109.101547 66040.945312 112.616188 8573.643555 114.055191 192172.09375 116.0709 86881.820312 120.058777 6351.674316 120.06562 481020.5 120.895828 7756.352051 128.07103 11496.084961 132.057693 7407.255859 132.06546 341658.71875 137.1241 23765.257812 137.132324 1368034.875 144.065399 787275.625 144.080444 77036.601562 145.049332 23685.654297 145.084061 55833.246094 162.019501 54031.964844 162.047562 12990.084961 162.075851 1721138.625 162.806381 10696.584961 170.117386 8896.022461 174.075912 262353.5625 219.013977 9483.725586 238.179749 18908.025391 281.177826 37000.140625 281.208923 21290.695312 298.144867 13380.745117 298.20105 61698.601562 298.344177 11044.427734 318.242554 10274.43457 END IONS BEGIN IONS TITLE=CCMSLIB00016347691 PEPMASS=356.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H29NO6/c1-13(2)5-4-6-14(3)9-11-19-15(18(23)24)10-12-25-17(22)8-7-16(20)21/h5,9,15,19H,4,6-8,10-12H2,1-3H3,(H,20,21)(H,23,24)/b14-9+/t15-/m0/s1 INCHIAUX=RCXCZCKDKGROMS-HNRFISLBSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347691 SCANS=4664 51.84132 2004.132568 54.18874 1856.350708 56.050301 9267.258789 57.070789 3386.674805 59.111679 2055.779053 67.054932 8309.020508 68.432182 2194.060547 69.070518 13559.685547 74.024178 2908.092773 74.060692 23378.236328 79.05484 11793.87793 81.07048 440307.8125 88.039886 7197.012695 89.445412 1846.979248 90.758507 2187.583496 92.55201 2699.244141 95.081306 1964.139526 95.085968 96885.953125 101.02346 12225.100586 102.048363 5803.55957 102.049812 3386.150391 102.05529 171984.65625 102.062393 4698.146484 109.101784 6571.757324 114.055267 22895.167969 120.065659 79085.46875 120.074173 3806.751465 124.086739 3105.947266 132.065811 9726.933594 137.132339 139524.515625 137.143112 5079.194824 144.080383 14566.823242 152.037643 9038.913086 161.107544 5249.466309 164.121506 2517.404785 174.077408 4532.075195 174.092041 3899.599121 175.097382 4981.336426 184.060608 15798.119141 190.307465 2826.842773 196.10083 9972.026367 202.070084 15953.258789 211.130463 3846.074219 220.061478 6227.020996 220.081207 254219.296875 232.081146 25378.792969 267.850189 2713.258789 269.017303 2877.798584 285.240356 4528.169922 291.53537 2565.133789 309.830627 2366.578613 356.164429 3314.302979 356.209625 12665.822266 356.352203 6765.125488 378.158173 2664.60791 END IONS BEGIN IONS TITLE=CCMSLIB00016347692 PEPMASS=258.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1ccccc1 INCHI=InChI=1S/C18H27N/c1-16(2)8-7-9-17(3)12-14-19-15-13-18-10-5-4-6-11-18/h4-6,8,10-12,19H,7,9,13-15H2,1-3H3/b17-12+ INCHIAUX=QWQGTRNMXRIJQP-SFQUDFHCSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347692 SCANS=4665 53.809399 31523.019531 57.070621 75920.289062 67.055077 190532.5625 69.070633 1048824.25 71.086128 36960.203125 77.039177 61953.019531 79.054764 319027.5625 81.060448 91879.867188 81.070488 13253839.0 81.083267 44439.804688 91.05468 32147.322266 92.55349 107189.148438 95.085953 3276380.5 105.055489 56408.304688 105.070198 9307113.0 107.08519 31780.861328 109.101501 211741.109375 117.069588 37354.894531 120.080971 78067.007812 122.078308 50826.328125 122.096527 10567483.0 134.085785 57045.238281 134.096344 2419500.0 134.10675 78948.757812 137.132339 2838700.5 137.147842 48576.496094 142.021103 36458.238281 190.129929 37484.945312 258.193604 64343.242188 258.221405 1759576.75 258.243164 35074.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016347693 PEPMASS=258.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1ccccc1 INCHI=InChI=1S/C18H27N/c1-16(2)8-7-9-17(3)12-14-19-15-13-18-10-5-4-6-11-18/h4-6,8,10-12,19H,7,9,13-15H2,1-3H3/b17-12+ INCHIAUX=QWQGTRNMXRIJQP-SFQUDFHCSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347693 SCANS=4666 53.0396 364800.375 57.070671 1741482.25 61.490971 435481.0 66.618057 399908.21875 67.05497 4237237.5 69.070633 23031920.0 69.074501 788151.8125 71.086311 915502.0 71.422112 452259.21875 73.726257 443282.625 77.039413 894885.9375 79.054779 6286760.0 81.060562 1756999.375 81.062599 1543575.375 81.070488 285001376.0 81.080383 2148973.5 92.54863 1035079.3125 92.554604 875380.625 93.070084 797625.125 95.085983 67180640.0 103.054352 613740.125 105.055733 1475629.5 105.070198 190962672.0 105.089157 732471.875 109.101242 3914343.5 120.081146 1249561.5 120.742691 485805.125 122.0784 1647656.5 122.096527 217281520.0 123.967918 466196.4375 134.096344 17435712.0 134.10672 591499.625 135.955887 528767.5 137.121109 724712.8125 137.124039 837524.8125 137.132324 63370252.0 157.763062 601027.125 161.772186 515589.34375 201.322906 456853.65625 237.284821 525123.25 258.221527 25351624.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347694 PEPMASS=313.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H28N2O/c1-15(2)5-4-6-16(3)9-11-21-12-10-17-14-22-20-8-7-18(23)13-19(17)20/h5,7-9,13-14,21-23H,4,6,10-12H2,1-3H3/b16-9+ INCHIAUX=FUHAFSJBMWCKPU-CXUHLZMHSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347694 SCANS=4667 54.01516 15235.012695 55.055199 18588.84375 57.070751 46691.5625 63.553051 17346.789062 67.054939 87487.195312 69.067093 38625.421875 69.070602 509674.5625 70.979523 16114.061523 71.086723 18458.203125 72.76075 16992.607422 73.805717 15907.313477 76.295761 16898.410156 79.054718 136324.28125 80.409981 20782.615234 81.070473 5709436.5 81.502876 19424.789062 84.081451 23865.142578 92.547768 34023.171875 92.554024 89155.125 93.070213 54713.734375 95.079521 21615.701172 95.085968 1401568.625 95.092117 49573.191406 97.810966 22481.787109 100.752281 17609.886719 107.086067 51065.652344 109.101547 132636.3125 121.101311 22742.886719 123.11657 44147.25 132.080627 67975.234375 134.059357 31200.478516 135.11676 59611.789062 137.132309 1332346.375 144.080688 115851.84375 146.059998 259673.515625 148.075531 123211.851562 149.132416 65099.777344 159.067245 35604.816406 160.04744 139118.078125 160.075485 18302362.0 160.10289 114748.945312 162.09108 166841.265625 166.158798 307876.875 168.174622 18054.158203 168.552444 19150.734375 170.059906 33680.121094 172.075424 412934.8125 173.083237 35819.222656 174.091034 403098.125 175.085968 120023.351562 177.085861 34704.769531 177.101974 1494895.25 184.075592 80282.625 185.083252 46340.925781 186.09108 142179.125 189.102036 767011.75 189.119324 30188.337891 198.091385 111179.023438 199.098648 69689.101562 200.106766 61406.925781 202.112549 25441.6875 209.421783 24290.914062 212.1064 139517.546875 213.113846 30629.849609 214.122162 137939.875 226.121918 91683.585938 227.130234 58055.925781 228.138428 232863.875 233.421799 21309.300781 240.137909 114904.195312 253.146011 38587.839844 254.153091 47178.496094 263.355499 21527.046875 296.200378 1861719.0 296.226501 19878.679688 305.073212 23471.871094 313.226318 1173012.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347695 PEPMASS=313.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H28N2O/c1-15(2)5-4-6-16(3)9-11-21-12-10-17-14-22-20-8-7-18(23)13-19(17)20/h5,7-9,13-14,21-23H,4,6,10-12H2,1-3H3/b16-9+ INCHIAUX=FUHAFSJBMWCKPU-CXUHLZMHSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347695 SCANS=4668 52.122898 2924.466309 52.71101 2915.681396 53.0396 11154.682617 55.055069 8996.673828 57.070759 28535.359375 62.196491 3113.111084 65.039436 9139.113281 67.054993 73615.109375 68.291733 3595.89917 69.070618 516416.1875 70.073723 4445.634277 71.086227 15816.927734 77.039673 8429.507812 79.05481 132240.9375 79.059486 5402.468262 81.05761 11263.313477 81.060417 33353.605469 81.062782 15085.224609 81.07048 4669042.0 81.080399 34647.007812 81.08316 9884.388672 82.073807 10475.458984 82.268784 4382.148438 83.085999 19066.330078 84.081299 16171.448242 91.054642 5417.288086 92.552971 11948.086914 93.070396 47905.964844 95.050217 3919.943115 95.08596 1203988.25 96.089592 8509.375 98.096809 18180.486328 105.070221 6706.039551 107.085999 56617.589844 109.101433 83472.007812 115.054482 25553.316406 117.057808 10198.083984 119.085541 5953.230957 121.100632 23805.664062 122.060532 20322.388672 123.116928 46713.980469 125.132027 8711.918945 130.064621 6774.472168 131.086243 5754.478516 132.080826 46582.566406 133.051926 6814.202148 133.064819 11583.515625 134.059952 33561.972656 135.116852 42890.132812 137.132309 1016374.5 138.135147 5547.649414 142.065735 11308.451172 143.073822 7003.487793 144.06572 39695.710938 144.079803 24763.191406 145.06897 22577.302734 146.059982 237526.1875 147.067169 9644.269531 148.075577 93881.132812 149.132111 34093.375 158.059753 8099.20459 159.066742 22342.558594 159.091095 7753.395996 160.025238 6543.640625 160.031891 17613.169922 160.047607 90558.757812 160.075516 13801871.0 160.103485 80422.882812 160.128098 13225.329102 162.091095 111732.5 163.147751 5481.964355 166.14418 6838.123535 166.158905 231783.65625 166.173386 8176.421875 168.17453 25810.617188 170.060211 31564.423828 171.067734 10135.932617 172.075378 319867.40625 173.082825 29757.005859 174.091171 310322.78125 175.086365 99670.65625 177.10199 1110818.875 183.067062 8113.041504 184.0755 50472.175781 185.083572 36109.554688 186.091202 142401.453125 188.106552 12973.813477 189.102005 578528.625 197.082077 7874.356445 198.091293 92500.039062 199.099808 34166.503906 200.107132 48832.195312 202.12204 9635.162109 211.098923 9184.394531 212.106644 127944.125 213.114258 20026.330078 214.122238 124950.335938 216.136841 5824.375977 225.115341 6999.385742 226.122269 75020.195312 227.130341 32848.351562 228.137863 167542.15625 237.62442 4791.161133 238.123093 8254.898438 240.138092 64937.023438 253.14592 21075.964844 254.153961 27168.894531 284.2034 6405.89502 296.20047 1193797.875 313.225708 755316.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016347696 PEPMASS=262.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCS(=O)(=O)O INCHI=InChI=1S/C12H23NO3S/c1-11(2)5-4-6-12(3)7-8-13-9-10-17(14,15)16/h5,7,13H,4,6,8-10H2,1-3H3,(H,14,15,16)/b12-7+ INCHIAUX=GYJGJTNPUVXAQR-KPKJPENVSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347696 SCANS=4669 51.60648 1466.152344 56.785671 1622.348755 58.478371 1637.081909 67.055107 2740.512451 69.070869 9252.513672 69.811752 1633.694458 79.054939 4564.79541 81.065567 4295.618652 81.070488 156885.96875 81.075439 4611.735352 83.060989 16750.84375 89.009827 1852.203979 91.130669 1939.888062 92.550636 2842.72583 95.060699 20342.529297 95.086014 58399.285156 95.092216 2570.978027 105.070137 4753.13916 106.0737 3373.793213 108.01181 12244.84082 109.101791 6958.387695 112.087143 59836.875 112.094757 3346.462646 114.459602 2494.854492 120.01178 2111.835938 124.08712 12283.610352 126.021973 293024.03125 126.102577 72213.226562 137.132294 39323.644531 138.021805 53664.175781 138.102356 29858.314453 146.084412 2151.96167 148.075043 4366.496094 150.078598 4567.161621 151.111267 3916.71875 151.147537 3247.611816 154.247177 1851.469971 158.08316 2534.484375 161.046829 3945.424561 161.059204 5063.346191 161.083267 2347.093018 162.054611 3586.860107 162.067169 5153.693848 163.062103 5061.433105 173.070786 13547.131836 174.07814 4027.110107 176.070358 90096.007812 177.064636 6808.38623 177.076447 7929.188477 178.072998 4794.992676 180.137466 2399.662109 180.173447 2028.796387 188.069855 4173.506836 188.09494 10387.783203 189.078049 2806.989746 189.101562 3621.313721 201.064987 2874.701904 205.096756 26966.447266 206.085144 3483.247803 206.104675 75871.046875 206.123428 1988.290894 230.120193 10700.500977 244.176895 3126.577637 245.144058 3736.164551 262.118774 3729.697998 262.144958 8661.05957 262.181396 7824.924316 262.22522 95483.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016347697 PEPMASS=297.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H28N2/c1-16(2)7-6-8-17(3)11-13-21-14-12-18-15-22-20-10-5-4-9-19(18)20/h4-5,7,9-11,15,21-22H,6,8,12-14H2,1-3H3/b17-11+ INCHIAUX=YENZYGJEKHJGEY-GZTJUZNOSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347697 SCANS=4670 50.308411 1969.410767 51.135078 1952.405273 51.187771 2144.622803 53.346729 2374.355957 57.07082 10211.598633 63.734692 2438.710938 67.054947 14750.765625 69.067734 1866.372437 69.070618 107840.515625 69.525322 2508.014648 72.081863 3663.397949 79.054893 28059.603516 81.070488 1000413.6875 83.061028 5736.751465 83.086197 3938.950928 84.08136 4446.620117 84.341476 2637.036865 91.054657 3400.680664 91.260536 2641.583252 92.550049 9230.001953 92.555389 2880.005615 93.07045 13345.12207 95.060783 11788.161133 95.085983 240900.5 96.064034 4839.91748 98.09687 5205.097656 105.07 2753.820312 107.085602 8469.949219 109.101463 15909.865234 112.087044 25282.542969 113.090347 7849.665527 114.102631 2982.960205 115.052994 2865.084473 117.057579 4190.886719 117.070091 3233.750244 118.065269 5897.939941 121.10067 3027.758789 123.116737 9517.597656 124.086906 69019.070312 125.090652 44836.636719 130.065048 45784.675781 132.080765 19775.195312 135.11644 9357.675781 137.132324 218276.375 137.141556 3927.960938 142.033066 5721.069336 143.072693 5761.599121 144.056778 14733.566406 144.080643 2824573.75 144.090393 49144.324219 144.098511 24997.158203 144.103699 24165.457031 144.110596 8862.927734 144.124344 3987.841309 145.676941 2751.544189 146.096497 3088.145264 149.132172 11907.413086 154.1306 6220.137695 156.080719 59190.472656 157.593231 2960.530273 158.096268 82208.242188 159.090988 17718.082031 161.037018 10117.071289 161.093109 4811.546875 161.107132 198561.65625 161.118729 3057.483643 166.158813 60280.921875 168.079758 9160.293945 169.087875 7925.169434 170.09642 23383.3125 173.106644 11072.168945 177.121262 4504.523926 182.095901 16711.841797 183.103577 8877.693359 184.111496 10977.111328 195.130798 3546.583008 196.095856 3523.270752 196.112091 33329.671875 197.119324 6124.685059 198.111282 4115.461914 198.127518 45249.171875 210.127701 14928.157227 211.134476 10602.249023 212.143005 38573.378906 224.142685 13127.000977 237.150223 7208.024414 238.156921 6996.550293 247.196808 7881.732422 261.232391 58201.722656 265.208466 9380.599609 279.239716 14169.87793 280.205505 253558.953125 280.236633 5601.900879 294.687378 2843.07959 297.199249 11941.03125 297.231445 223047.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016347698 PEPMASS=297.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H28N2/c1-16(2)7-6-8-17(3)11-13-21-14-12-18-15-22-20-10-5-4-9-19(18)20/h4-5,7,9-11,15,21-22H,6,8,12-14H2,1-3H3/b17-11+ INCHIAUX=YENZYGJEKHJGEY-GZTJUZNOSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347698 SCANS=4671 57.070709 39262.394531 67.054947 94860.125 69.067093 50799.902344 69.070648 661184.9375 79.054787 158912.859375 81.06086 40005.273438 81.07048 6669921.5 81.080307 38161.078125 84.081573 31090.513672 92.55265 29628.527344 93.070312 68914.710938 95.085983 1556106.125 105.677193 22842.289062 106.065552 53646.699219 107.086159 97666.179688 107.474869 24128.285156 109.1017 108720.9375 118.064957 25786.591797 123.116997 81840.203125 127.350723 22721.427734 130.065125 327921.8125 132.080826 114908.796875 135.117157 73120.132812 137.124084 21589.544922 137.132355 1637849.0 137.546158 26109.525391 143.072144 26418.505859 144.036697 29794.591797 144.057327 142465.328125 144.062653 136711.671875 144.071884 340598.78125 144.080658 19164622.0 144.104218 113192.398438 148.81572 27559.570312 149.132599 82190.203125 156.080688 277969.96875 158.096329 468063.125 159.091568 107477.632812 161.107117 2358050.75 166.158844 545671.8125 168.08075 53037.199219 169.089142 38651.523438 170.096527 156870.640625 173.107391 84383.226562 182.096573 81978.03125 183.104202 60611.847656 184.111862 72540.75 196.111832 190989.578125 197.120361 30798.160156 198.127472 239103.9375 205.931305 24581.794922 210.127457 110313.59375 211.135818 61970.082031 212.142532 209470.765625 224.143051 75557.890625 237.150452 42660.730469 238.159637 37662.160156 265.088562 25497.675781 279.812653 31334.027344 280.205597 2664840.25 297.232056 1970059.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347699 PEPMASS=297.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H28N2/c1-16(2)7-6-8-17(3)11-13-21-14-12-18-15-22-20-10-5-4-9-19(18)20/h4-5,7,9-11,15,21-22H,6,8,12-14H2,1-3H3/b17-11+ INCHIAUX=YENZYGJEKHJGEY-GZTJUZNOSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347699 SCANS=4672 54.335899 15222.870117 54.608158 11538.838867 57.070641 55768.386719 57.99086 13807.824219 58.86467 13954.985352 67.054878 47016.105469 69.070663 338850.875 79.05481 117505.007812 81.070511 4185903.5 89.850983 15529.116211 90.670212 16299.625977 92.552544 128667.625 93.070557 45824.484375 95.085999 987942.375 95.092247 31799.585938 107.086082 39922.378906 109.101402 62215.636719 109.143089 19360.273438 115.054398 32417.445312 118.065041 20319.308594 123.116867 46000.46875 130.065033 197255.640625 132.080582 69949.828125 135.117188 38275.953125 137.13237 990111.4375 143.072952 20836.373047 144.057205 73547.976562 144.062393 69540.328125 144.080704 11266891.0 144.104111 81664.0625 149.132156 38711.898438 154.033005 16070.499023 156.080643 176127.765625 158.096298 258937.046875 159.091721 62513.128906 161.107132 1308419.0 166.146027 29320.291016 166.159027 337884.375 168.080658 29216.701172 170.096756 104525.617188 173.107193 49942.265625 182.0961 47296.789062 183.105316 34974.511719 184.111725 30982.958984 196.111603 125058.664062 198.127594 187186.203125 210.127945 86423.59375 212.142883 145911.75 224.142029 48707.546875 238.158188 36263.847656 243.744186 18440.392578 268.206451 17672.792969 280.175873 134697.40625 280.205505 1383764.625 297.232269 965642.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347700 PEPMASS=297.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H28N2/c1-16(2)7-6-8-17(3)11-13-21-14-12-18-15-22-20-10-5-4-9-19(18)20/h4-5,7,9-11,15,21-22H,6,8,12-14H2,1-3H3/b17-11+ INCHIAUX=YENZYGJEKHJGEY-GZTJUZNOSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:4789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347700 SCANS=4673 50.604549 1472.841431 81.070412 20843.457031 91.055962 2316.625732 92.552887 3347.182861 95.085968 5902.249023 99.554443 2043.394043 113.032608 1866.656372 115.032333 4023.334229 137.132339 4272.050781 140.346832 1887.06311 144.080826 34925.535156 145.260895 1941.980713 161.037888 5858.26123 161.106995 2400.206787 176.394394 2031.564087 177.400345 1962.210449 185.303772 2169.440186 193.42572 2334.702881 256.299622 3049.185547 279.232849 2162.005859 280.202454 2364.758057 297.234375 2558.003662 297.331085 2959.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016347701 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_citral (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H27NO/c1-15(2)5-4-6-16(3)11-13-19-14-12-17-7-9-18(20)10-8-17/h5,7-11,19-20H,4,6,12-14H2,1-3H3/b16-11+ INCHIAUX=VKBRRHNQWOWAPP-LFIBNONCSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347701 SCANS=4674 53.039478 26156.857422 55.055161 91214.609375 56.050419 45692.433594 57.07069 244960.453125 63.141819 23254.640625 65.039436 50839.308594 67.054977 338856.59375 69.070633 2271855.0 71.049713 56455.433594 71.086342 73487.15625 73.871773 28054.539062 77.03936 64835.960938 79.054848 447112.53125 81.070503 22058454.0 81.078468 121863.484375 81.080467 177973.734375 81.083183 42667.449219 82.073776 222245.765625 83.077477 51735.304688 83.086121 587921.1875 87.882568 29134.271484 88.039886 126760.328125 90.037643 289494.40625 91.054703 62959.820312 92.033638 268239.90625 93.070343 282194.75 95.085968 5195460.0 96.089302 67481.726562 97.101677 148110.703125 98.060463 58488.496094 99.06385 40312.351562 102.037666 538559.3125 103.05439 66296.601562 104.033531 35663.558594 104.053101 644782.5 104.059601 37364.496094 105.070236 354377.40625 107.085762 171435.625 109.101501 373120.1875 116.07048 147795.3125 117.074242 104234.1875 118.031822 67943.65625 118.075203 60395.664062 120.028061 108029.796875 120.047623 29703.521484 121.046677 123480.875 121.050774 139127.21875 121.064903 24616104.0 121.083191 145588.828125 121.099037 30902.078125 122.096474 368925.96875 130.031677 44399.175781 134.096313 423718.625 135.116913 330285.3125 136.022995 73768.085938 136.042358 242120.875 136.0755 138252.484375 137.045944 56567.613281 137.132339 5004683.5 138.0383 592546.8125 138.047974 55734.800781 138.091217 10140077.0 148.042526 725341.5625 150.038467 88687.054688 150.091263 901862.0625 150.100281 19944.648438 153.127121 139284.265625 188.395111 30029.591797 188.723816 29654.507812 194.189804 53006.859375 205.301575 29059.304688 214.237335 37254.378906 228.177841 1993598.875 228.19664 32990.945312 256.172546 48900.996094 274.182678 5825604.0 274.215637 2659476.75 274.248383 153003.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347702 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_citral (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H27NO/c1-15(2)5-4-6-16(3)11-13-19-14-12-17-7-9-18(20)10-8-17/h5,7-11,19-20H,4,6,12-14H2,1-3H3/b16-11+ INCHIAUX=VKBRRHNQWOWAPP-LFIBNONCSA-N PUBMED=citral_Amine_batch2_P2_D7.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347702 SCANS=4675 53.039478 77218.398438 57.070721 295740.40625 65.039124 88310.085938 67.055008 579359.875 68.61422 53093.070312 69.070633 2781328.75 69.074509 78521.867188 71.086159 115132.320312 77.039169 158025.4375 79.05481 923618.25 81.060463 250511.3125 81.070503 37590100.0 81.080299 293793.9375 91.054863 99306.101562 92.550652 147780.09375 93.070419 275379.34375 95.04982 85686.671875 95.085983 8640210.0 98.060402 177614.4375 99.063744 155963.8125 103.054626 133482.203125 105.070152 154944.21875 107.086258 85369.453125 109.101433 513423.0 110.221237 47730.144531 116.070648 496273.125 117.073807 368876.21875 118.075287 338906.59375 121.046417 281136.78125 121.064911 43919032.0 121.08287 307364.34375 122.096458 131483.3125 130.496506 51526.617188 133.064392 80229.710938 135.116989 137569.65625 136.075378 233889.5 137.132355 8443162.0 138.091217 18415868.0 150.091263 1956988.625 156.962555 50619.304688 242.199127 93295.304688 274.215851 4591920.0 274.251404 82066.296875 274.25766 55298.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016347703 PEPMASS=386.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C19H23N5O4/c25-10-14-13(26)9-15(28-14)24-11-21-16-17(24)22-19(23-18(16)27)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13-15,25-26H,4,7-10H2,(H2,20,22,23,27)/t13-,14+,15+/m0/s1 INCHIAUX=GSCWASNHRBVYCN-RRFJBIMHSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347703 SCANS=4676 56.943851 2296.385498 57.034168 2460.424316 60.926498 2446.414307 68.42482 2497.60791 69.070412 3869.056885 83.085808 9362.321289 91.054459 23286.550781 92.551849 10706.265625 93.06958 2973.664551 95.085938 5224.694336 97.101082 3262.989258 105.070137 2916.62793 107.084923 3028.198975 109.052322 2844.388184 109.101273 3095.184326 110.059898 2572.279541 112.597397 2553.989014 113.107117 3106.658447 118.086121 6068.667969 119.085297 5384.628418 122.060303 21544.310547 133.049103 6766.652832 136.061691 23490.732422 136.074814 14750.921875 150.09137 4582.172363 151.098801 5784.496094 152.106659 4759.276367 159.116074 4168.012695 162.09108 3584.62915 164.400757 2907.333008 187.148499 4003.669678 194.117004 3474.764893 198.09021 8208.253906 211.102295 3453.680664 212.105988 4383.953613 212.390732 2761.155029 248.199799 19029.585938 254.084122 15252.142578 254.095245 9269.400391 254.139481 2064350.125 254.194092 13914.717773 254.210587 5078.782227 260.201569 6468.493652 262.216675 3476.924561 269.225464 7285.57959 296.14975 4276.242188 315.249359 4994.121094 328.297607 2866.557617 386.181519 615509.25 386.245819 79016.617188 386.283386 3415.75415 386.341217 218343.453125 404.194611 3120.313721 END IONS BEGIN IONS TITLE=CCMSLIB00016347704 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C19H23N5O4/c25-10-14-13(26)9-15(28-14)24-11-21-16-17(24)22-19(23-18(16)27)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13-15,25-26H,4,7-10H2,(H2,20,22,23,27)/t13-,14+,15+/m0/s1 INCHIAUX=GSCWASNHRBVYCN-RRFJBIMHSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347704 SCANS=4677 54.022381 2215.95874 54.903629 2188.749756 56.503521 2219.402832 59.061001 7913.757324 59.727459 2631.638428 64.22393 2710.06958 67.532211 12323.652344 67.535339 3364.411133 71.049767 3646.001221 73.029152 3430.804199 73.076691 16362.416992 74.417229 2929.619141 83.078331 4789.67334 85.171448 2918.04834 86.096832 20139.861328 88.808777 3076.876465 91.049423 4341.097656 91.054573 113623.914062 92.55291 3761.316406 99.044083 13538.124023 99.072762 19478.771484 108.073143 4763.90625 109.076019 8926.269531 110.035561 3613.258789 113.088493 3024.033447 117.054657 48396.167969 117.069817 6985.288574 119.085533 12623.317383 122.06002 3925.831787 122.088623 2886.13623 128.045563 8869.25293 130.067596 3313.249268 136.061935 18177.773438 136.075348 6453.029785 136.111496 6373.133301 138.073624 4678.302246 138.083008 25961.300781 140.09935 6837.256836 141.429596 2975.895508 144.00589 3107.881836 144.083267 10827.039062 146.061768 4388.469727 146.099503 11333.793945 148.078156 4080.563232 148.111481 3365.940918 150.093628 4448.626465 152.044128 7645.845703 152.056503 149607.609375 152.065903 1818.681763 152.098297 8439.324219 153.039581 14906.957031 160.07933 15625.859375 162.094147 27047.679688 164.110306 10204.594727 165.093994 9606.709961 169.09671 3612.031006 181.124924 5823.632324 184.069214 3374.138184 189.105637 12547.015625 191.109558 9021.813477 199.09024 4660.144531 199.107239 12159.136719 201.105469 4852.400391 204.174408 30210.480469 220.179901 11159.642578 221.200745 80295.421875 224.069214 9610.996094 225.075882 5214.509277 226.118042 8054.275391 242.149399 3597.313721 248.200668 7360.027344 253.108078 88995.3125 253.131012 2074.739502 254.11261 12612.579102 254.139038 126910.234375 270.056427 10521.833984 270.073822 34886.792969 270.085938 27235.476562 270.134338 4990728.0 270.182617 31098.806641 270.194885 35245.292969 270.21167 10376.375 270.229126 8378.636719 271.117004 17040.628906 281.159119 11143.975586 282.143433 7607.29541 297.154572 12271.537109 299.170502 19959.005859 309.154388 54814.382812 326.181183 99604.125 328.196014 7324.598145 330.212341 5685.305176 386.181366 26699.871094 386.245605 12375.90918 386.342316 37333.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016347705 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C19H23N5O4/c25-10-14-13(26)9-15(28-14)24-11-21-16-17(24)22-19(23-18(16)27)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11,13-15,25-26H,4,7-10H2,(H2,20,22,23,27)/t13-,14+,15+/m0/s1 INCHIAUX=GSCWASNHRBVYCN-RRFJBIMHSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347705 SCANS=4678 59.95002 13568.09375 67.53215 78305.5625 71.049751 32896.140625 71.358109 14877.208008 73.029121 32501.578125 81.496162 15182.574219 84.539383 14057.125 91.049629 29862.326172 91.054626 971983.8125 92.553993 26562.802734 93.804413 15982.080078 98.215263 19664.302734 99.044273 124408.164062 103.19664 19504.542969 107.941566 17403.871094 109.050438 21583.720703 110.035294 55437.980469 117.054878 347095.46875 117.070419 34032.769531 119.085793 98523.445312 119.258324 18266.181641 123.067017 15784.841797 128.045197 46475.585938 128.665497 16290.410156 129.733658 14690.106445 135.030151 63861.988281 136.111877 45315.914062 152.038101 21597.804688 152.056488 1260901.375 153.040131 102038.648438 157.42244 16598.720703 164.056091 32703.117188 192.087738 43824.269531 196.306808 17717.171875 224.068481 120415.78125 225.076782 41012.847656 225.79509 20072.892578 227.127792 27759.154297 253.081055 38938.722656 253.108047 936287.6875 268.006897 22385.400391 270.023193 41681.632812 270.039673 52748.429688 270.056488 96299.71875 270.073669 280226.875 270.086029 199668.765625 270.134369 39117652.0 270.182739 252074.421875 270.194763 290339.375 270.212341 85370.554688 270.262238 34048.726562 271.116241 103512.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016347706 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCCCc1ccccc1 INCHI=InChI=1S/C16H17NO3/c18-14-10-4-9-13(16(19)20)15(14)17-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,17-18H,5,8,11H2,(H,19,20) INCHIAUX=XBNXEYNHRZAXPR-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347706 SCANS=4679 52.289341 215650.921875 56.532909 218650.453125 59.026081 259334.515625 71.148743 243724.109375 81.04525 1235855.625 82.042137 268458.28125 82.048607 615031.6875 84.738823 219365.46875 85.065277 974527.375 86.06884 447190.84375 86.097641 242871.6875 88.076111 1731257.625 89.079597 690531.3125 91.054703 37793164.0 92.551651 862285.625 98.096764 564802.1875 99.099998 458823.0625 101.042107 818202.4375 102.045578 588308.75 110.059837 478791.78125 110.071533 741884.125 111.074837 584886.9375 116.10714 9582346.0 116.11544 336904.25 117.057732 344777.78125 117.070007 22023342.0 117.10408 418506.1875 117.110542 7989336.0 119.052467 975502.375 119.085632 3227233.0 120.056374 437643.34375 122.060204 2489337.25 122.071251 13301822.0 122.077797 283399.46875 122.080391 436948.125 123.035591 227539.21875 123.074921 9765602.0 124.087051 8040871.0 125.090523 6243877.5 131.048859 313468.0625 134.059769 1702936.625 136.039154 9112332.0 138.054642 3387829.5 146.05986 35747096.0 148.075439 1962454.5 149.082443 304831.90625 150.054932 8911157.0 150.094528 5875840.0 151.098328 4443065.5 153.11351 1901829.0 154.050629 1208257.125 154.117706 1707012.5 155.045273 258255.3125 156.058517 2812496.75 157.062805 2224347.0 162.054794 4334549.0 162.094498 298881.875 163.062485 1374285.0 163.097672 357566.8125 176.070236 602600.625 211.108521 465853.46875 219.080612 470403.46875 221.082062 366576.375 224.091446 1209569.625 226.122513 503627.84375 234.090881 729854.375 236.106537 46190836.0 240.116394 572176.0625 241.119034 7350453.0 249.911697 298531.96875 254.061691 790502.5 254.074371 436426.0625 254.117004 121876816.0 254.171463 954749.625 255.134781 3085975.25 272.066559 694238.6875 272.127472 104910808.0 272.160522 35630940.0 272.18927 856500.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347707 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCCCc1ccccc1 INCHI=InChI=1S/C16H17NO3/c18-14-10-4-9-13(16(19)20)15(14)17-11-5-8-12-6-2-1-3-7-12/h1-4,6-7,9-10,17-18H,5,8,11H2,(H,19,20) INCHIAUX=XBNXEYNHRZAXPR-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347707 SCANS=4680 58.86977 12006.052734 65.336967 12824.795898 68.030609 14215.96875 81.045319 82706.140625 82.048561 44497.269531 83.34552 13452.196289 85.028816 30082.71875 85.065071 45548.316406 86.068367 26491.556641 86.096527 18700.326172 88.076317 112361.148438 89.079361 22902.048828 91.054688 939653.0 91.059433 11795.040039 92.552788 55157.003906 95.060944 16633.373047 98.097023 14017.297852 99.100029 21639.785156 101.042473 74557.710938 101.336372 15585.517578 102.045868 28414.798828 110.071533 52427.191406 111.074783 48352.242188 113.071091 19801.796875 115.039146 31354.484375 116.098679 19677.691406 116.107147 674957.0 116.113388 10606.15918 116.115509 18380.453125 117.061699 32115.943359 117.07003 552011.875 117.110573 518753.59375 119.052383 54132.082031 119.085548 91721.875 120.056129 29363.335938 122.060364 45158.886719 122.07132 784329.25 122.07798 12575.268555 122.080513 22155.996094 123.054138 13917.260742 123.056061 23150.400391 123.06646 1053817.25 123.07473 576480.6875 124.087112 389674.5625 125.090721 298515.03125 133.049423 43996.773438 134.059952 35116.3125 134.655884 16809.974609 135.116302 14643.011719 136.039124 201181.859375 136.061493 51582.660156 137.058517 64049.0625 138.054855 111533.515625 140.09285 1538021.75 143.305786 14245.714844 146.059875 854423.125 146.069763 14297.90625 148.075775 49244.792969 150.054886 252652.84375 150.094559 327503.1875 151.098343 266181.5625 153.11319 95852.03125 154.04985 37999.417969 154.097641 20444.1875 154.117752 126639.929688 156.058563 170986.609375 157.063034 119946.710938 160.079071 37579.863281 162.054855 119679.046875 163.063049 65683.054688 163.097305 26339.304688 165.076675 43249.230469 176.070389 16373.791016 209.208405 15228.572266 211.108322 22308.445312 219.084839 26812.853516 223.088379 22990.009766 224.092453 53829.945312 236.106537 1146938.125 237.098816 17785.039062 240.116806 41197.042969 241.11911 451799.21875 254.116959 3515379.25 255.10791 167892.21875 255.134537 217083.171875 255.214218 28060.628906 272.12912 3873949.5 272.161072 2169570.75 272.193359 24380.130859 272.268951 29670.314453 273.278961 12422.966797 276.980255 15717.758789 END IONS BEGIN IONS TITLE=CCMSLIB00016347708 PEPMASS=254.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCCNc2ncnc3nc[nH]c23)cc1 INCHI=InChI=1S/C14H15N5/c1-2-5-11(6-3-1)7-4-8-15-13-12-14(17-9-16-12)19-10-18-13/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18,19) INCHIAUX=FVBWMJCJGPRURZ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347708 SCANS=4681 63.533699 50661.183594 63.539082 8810.52832 63.546551 12034.574219 66.449791 8609.210938 77.171097 9930.376953 89.487419 9560.526367 91.054703 2310045.75 92.553017 70033.492188 92.651772 10828.704102 99.671494 10256.777344 109.051109 12963.071289 119.036079 19270.554688 119.085663 265053.875 122.06012 24383.142578 132.756821 10164.899414 133.100906 10070.285156 135.04509 12368.807617 135.054382 30317.980469 136.06163 1395031.25 136.111954 159964.890625 137.045837 11656.865234 138.06601 72950.5 145.099655 11924.629883 147.115158 9972.022461 148.062225 17567.541016 156.138046 30443.832031 160.74646 10324.393555 162.075882 15850.576172 163.274643 9428.515625 176.092285 18372.976562 176.490341 10815.878906 196.79744 11882.625 208.387878 14682.556641 226.108826 23068.419922 236.238098 13346.521484 239.130051 19639.642578 254.053391 32321.757812 254.06871 54077.84375 254.084412 166702.3125 254.096497 112069.171875 254.139664 22357082.0 254.189316 7069797.5 254.208862 309577.0625 254.245438 96016.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016347709 PEPMASS=254.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCCNc2ncnc3nc[nH]c23)cc1 INCHI=InChI=1S/C14H15N5/c1-2-5-11(6-3-1)7-4-8-15-13-12-14(17-9-16-12)19-10-18-13/h1-3,5-6,9-10H,4,7-8H2,(H2,15,16,17,18,19) INCHIAUX=FVBWMJCJGPRURZ-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347709 SCANS=4682 70.247948 1877.449097 72.681557 1902.208008 72.766296 1901.776855 73.601044 2017.384277 91.05468 376145.15625 92.551392 3143.073975 117.070091 8271.426758 119.079308 1775.116943 119.08564 68659.84375 122.060242 3321.868408 132.083038 2114.265137 136.061661 30282.398438 136.111877 49967.105469 139.032333 2445.528564 167.508408 2275.148193 254.117767 5018.675293 254.139938 237748.625 254.169647 13410.686523 254.189743 1008149.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347710 PEPMASS=386.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 INCHIAUX=UBRRRMDHTZACMR-NVQRDWNXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347710 SCANS=4683 56.943851 2296.385498 57.034168 2460.424316 60.926498 2446.414307 68.42482 2497.60791 69.070412 3869.056885 83.085808 9362.321289 91.054459 23286.550781 92.551849 10706.265625 93.06958 2973.664551 95.085938 5224.694336 97.101082 3262.989258 105.070137 2916.62793 107.084923 3028.198975 109.052322 2844.388184 109.101273 3095.184326 110.059898 2572.279541 112.597397 2553.989014 113.107117 3106.658447 118.086121 6068.667969 119.085297 5384.628418 122.060303 21544.310547 133.049103 6766.652832 136.061691 23490.732422 136.074814 14750.921875 150.09137 4582.172363 151.098801 5784.496094 152.106659 4759.276367 159.116074 4168.012695 162.09108 3584.62915 164.400757 2907.333008 187.148499 4003.669678 194.117004 3474.764893 198.09021 8208.253906 211.102295 3453.680664 212.105988 4383.953613 212.390732 2761.155029 248.199799 19029.585938 254.084122 15252.142578 254.095245 9269.400391 254.139481 2064350.125 254.194092 13914.717773 254.210587 5078.782227 260.201569 6468.493652 262.216675 3476.924561 269.225464 7285.57959 296.14975 4276.242188 315.249359 4994.121094 328.297607 2866.557617 386.181519 615509.25 386.245819 79016.617188 386.283386 3415.75415 386.341217 218343.453125 404.194611 3120.313721 END IONS BEGIN IONS TITLE=CCMSLIB00016347711 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 INCHIAUX=UBRRRMDHTZACMR-NVQRDWNXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347711 SCANS=4684 54.022381 2215.95874 54.903629 2188.749756 56.503521 2219.402832 59.061001 7913.757324 59.727459 2631.638428 64.22393 2710.06958 67.532211 12323.652344 67.535339 3364.411133 71.049767 3646.001221 73.029152 3430.804199 73.076691 16362.416992 74.417229 2929.619141 83.078331 4789.67334 85.171448 2918.04834 86.096832 20139.861328 88.808777 3076.876465 91.049423 4341.097656 91.054573 113623.914062 92.55291 3761.316406 99.044083 13538.124023 99.072762 19478.771484 108.073143 4763.90625 109.076019 8926.269531 110.035561 3613.258789 113.088493 3024.033447 117.054657 48396.167969 117.069817 6985.288574 119.085533 12623.317383 122.06002 3925.831787 122.088623 2886.13623 128.045563 8869.25293 130.067596 3313.249268 136.061935 18177.773438 136.075348 6453.029785 136.111496 6373.133301 138.073624 4678.302246 138.083008 25961.300781 140.09935 6837.256836 141.429596 2975.895508 144.00589 3107.881836 144.083267 10827.039062 146.061768 4388.469727 146.099503 11333.793945 148.078156 4080.563232 148.111481 3365.940918 150.093628 4448.626465 152.044128 7645.845703 152.056503 149607.609375 152.065903 1818.681763 152.098297 8439.324219 153.039581 14906.957031 160.07933 15625.859375 162.094147 27047.679688 164.110306 10204.594727 165.093994 9606.709961 169.09671 3612.031006 181.124924 5823.632324 184.069214 3374.138184 189.105637 12547.015625 191.109558 9021.813477 199.09024 4660.144531 199.107239 12159.136719 201.105469 4852.400391 204.174408 30210.480469 220.179901 11159.642578 221.200745 80295.421875 224.069214 9610.996094 225.075882 5214.509277 226.118042 8054.275391 242.149399 3597.313721 248.200668 7360.027344 253.108078 88995.3125 253.131012 2074.739502 254.11261 12612.579102 254.139038 126910.234375 270.056427 10521.833984 270.073822 34886.792969 270.085938 27235.476562 270.134338 4990728.0 270.182617 31098.806641 270.194885 35245.292969 270.21167 10376.375 270.229126 8378.636719 271.117004 17040.628906 281.159119 11143.975586 282.143433 7607.29541 297.154572 12271.537109 299.170502 19959.005859 309.154388 54814.382812 326.181183 99604.125 328.196014 7324.598145 330.212341 5685.305176 386.181366 26699.871094 386.245605 12375.90918 386.342316 37333.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016347712 PEPMASS=386.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_3-phenylpropionaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 INCHIAUX=UBRRRMDHTZACMR-NVQRDWNXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347712 SCANS=4685 59.95002 13568.09375 67.53215 78305.5625 71.049751 32896.140625 71.358109 14877.208008 73.029121 32501.578125 81.496162 15182.574219 84.539383 14057.125 91.049629 29862.326172 91.054626 971983.8125 92.553993 26562.802734 93.804413 15982.080078 98.215263 19664.302734 99.044273 124408.164062 103.19664 19504.542969 107.941566 17403.871094 109.050438 21583.720703 110.035294 55437.980469 117.054878 347095.46875 117.070419 34032.769531 119.085793 98523.445312 119.258324 18266.181641 123.067017 15784.841797 128.045197 46475.585938 128.665497 16290.410156 129.733658 14690.106445 135.030151 63861.988281 136.111877 45315.914062 152.038101 21597.804688 152.056488 1260901.375 153.040131 102038.648438 157.42244 16598.720703 164.056091 32703.117188 192.087738 43824.269531 196.306808 17717.171875 224.068481 120415.78125 225.076782 41012.847656 225.79509 20072.892578 227.127792 27759.154297 253.081055 38938.722656 253.108047 936287.6875 268.006897 22385.400391 270.023193 41681.632812 270.039673 52748.429688 270.056488 96299.71875 270.073669 280226.875 270.086029 199668.765625 270.134369 39117652.0 270.182739 252074.421875 270.194763 290339.375 270.212341 85370.554688 270.262238 34048.726562 271.116241 103512.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016347713 PEPMASS=228.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NCCCc2ccccc2)cc1 INCHI=InChI=1S/C15H17NO/c17-15-10-8-14(9-11-15)16-12-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-11,16-17H,4,7,12H2 INCHIAUX=BFMSNXALNJFJFL-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347713 SCANS=4686 51.023769 1990.58606 54.689369 1655.964722 57.033741 2900.880859 77.039307 3099.647705 79.054863 9451.461914 91.054741 21875.642578 92.552559 8699.418945 103.054817 7153.80957 104.951332 2154.825684 105.055557 10395.326172 105.070183 1495007.25 105.088921 4699.527832 109.052719 2784.030762 110.060287 8206.264648 119.085518 3515.317139 122.060387 8161.693848 123.06794 49803.46875 124.07576 35860.851562 135.067459 9739.416992 136.075531 73312.085938 137.083344 44634.335938 145.53038 2215.968506 146.096375 5730.016602 150.091141 21770.359375 151.111938 2656.470703 158.104874 2849.055664 174.091553 4073.095703 186.090408 2977.998047 213.114075 6990.526855 226.442963 2245.677246 228.137939 884557.6875 228.175812 5529.456543 228.196945 26530.800781 228.21524 2565.952881 228.267303 6432.612305 228.999008 2468.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016347714 PEPMASS=484.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCCCc3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H29N3O5S/c1-25(2)20(24(32)33)28-22(31)19(23(28)34-25)27-21(30)18(16-10-12-17(29)13-11-16)26-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13,18-20,23,26,29H,6,9,14H2,1-2H3,(H,27,30)(H,32,33)/t18?,19-,20+,23-/m1/s1 INCHIAUX=QDXWFAVAWZSKFC-MNRDOXJOSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347714 SCANS=4687 50.832291 47826.609375 51.277271 42690.4375 53.79874 369560.65625 59.51236 56510.5625 70.029579 83131.34375 70.06588 844395.875 86.006493 223722.8125 91.054718 5111415.0 91.059219 69995.757812 92.552032 293464.4375 96.044724 171931.40625 99.044197 56791.804688 105.581932 68178.21875 107.04908 357089.09375 110.060417 78703.132812 113.984619 100458.078125 114.00103 21209890.0 114.036873 388390.875 114.055061 167688.984375 116.070763 212680.90625 119.085693 2804731.0 122.060127 277899.125 126.037613 77271.828125 128.070587 191103.859375 134.036484 54831.4375 134.059998 1662321.25 134.096832 74936.921875 135.043991 68329.742188 136.084595 84079.078125 136.090103 351814.90625 136.111984 56031956.0 136.133926 334553.21875 137.005508 943037.5625 137.070984 416899.1875 139.021194 204107.296875 139.086914 135988.5 142.049637 182143.296875 153.03688 111150.921875 160.031937 40795.179688 160.042557 1858207.875 160.055801 71927.195312 162.054764 724443.9375 163.020874 318299.0625 165.036377 77059.15625 165.065704 1726024.75 166.032761 112775.460938 167.081421 242943.234375 167.399261 67332.726562 169.042526 87958.929688 174.054779 98756.890625 178.03157 455621.5625 180.047516 2426874.5 180.063324 129520.789062 181.043503 60581.683594 183.059998 120591.617188 183.07634 261633.109375 185.092102 149610.578125 190.033463 124890.5625 190.049637 773126.5 193.060745 1120862.875 194.027161 117776.875 201.763153 61295.378906 204.646774 63806.925781 206.026459 432988.5625 208.042404 5637826.5 208.071289 87222.578125 209.038315 144345.0 211.053391 225629.34375 211.071014 2750005.75 211.091751 110488.960938 215.048386 225770.90625 216.101913 448897.0625 220.096436 69662.5 222.045914 132765.171875 227.047684 164283.765625 228.033173 78144.085938 234.021545 1401279.375 240.137894 4659870.0 252.032211 127990.539062 255.042999 300422.0 275.084564 601825.75 277.100311 378304.4375 303.077606 303848.5625 305.095703 505207.46875 321.09021 931595.0625 331.071747 70277.84375 349.084564 1820061.0 349.12738 66175.859375 385.307404 59285.652344 484.189301 7313616.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347715 PEPMASS=466.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H24N5O7P/c25-15-13(9-30-32(27,28)29)31-19(16(15)26)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-26H,4,7-9H2,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1 INCHIAUX=ZPKDILLRGNXCLS-NVQRDWNXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347715 SCANS=4688 51.79398 28714.132812 59.153091 3463.517334 63.533421 12687.076172 65.58606 3040.320068 76.046761 2756.57959 91.054398 62133.234375 92.553131 15047.986328 97.028793 57419.128906 98.298637 2935.295654 112.815437 3653.383789 119.085373 4864.623047 120.044098 3899.133301 125.749992 3394.936523 136.061646 59057.648438 152.373016 3590.769287 153.816788 4323.705566 174.730789 3555.183594 246.993942 3839.417236 252.19751 3986.540039 254.021545 6670.173828 254.068253 12385.568359 254.084137 39136.804688 254.095291 30482.117188 254.13945 5753106.5 254.183624 34274.085938 254.194733 49736.597656 254.209839 14334.425781 254.22612 7207.055664 254.24147 6727.889648 296.149231 6665.059082 352.679535 3694.61084 368.171967 22169.273438 413.494507 3453.95166 466.147614 519570.8125 479.11673 3696.709717 END IONS BEGIN IONS TITLE=CCMSLIB00016347716 PEPMASS=466.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H24N5O7P/c25-15-13(9-30-32(27,28)29)31-19(16(15)26)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-26H,4,7-9H2,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1 INCHIAUX=ZPKDILLRGNXCLS-NVQRDWNXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347716 SCANS=4689 51.79401 22362.423828 58.25626 2862.922363 62.11713 3104.048096 62.734009 2905.84668 63.07 2969.628662 63.53352 11167.098633 70.576881 2857.353516 73.536057 3263.178467 84.653702 3079.292969 90.976768 4134.63916 91.054459 48819.351562 92.54789 7179.541992 92.554153 14170.075195 97.028816 46254.652344 134.032272 9365.99707 136.061646 46943.0625 158.963989 5739.555664 166.198395 3065.084473 176.043015 5224.407227 196.020584 11635.835938 226.950974 5921.536133 254.068634 11598.020508 254.084274 33898.738281 254.095444 23495.533203 254.139557 4694780.5 254.183578 29894.6875 254.194733 35160.425781 254.210236 11727.441406 266.074341 61088.648438 284.440643 3556.963623 287.070923 3768.744629 296.1492 6929.302734 328.060791 4662.285645 330.066956 13153.873047 330.102814 7911.217773 350.160767 5098.143555 368.17276 15913.202148 386.179779 4080.668213 398.116974 98698.226562 466.077423 3714.702637 466.147736 418678.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347717 PEPMASS=488.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H24N5O7P/c25-15-13(9-30-32(27,28)29)31-19(16(15)26)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-26H,4,7-9H2,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1 INCHIAUX=ZPKDILLRGNXCLS-NVQRDWNXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347717 SCANS=4690 54.23637 27412.095703 63.53368 2905.161621 71.143311 2599.101807 72.691139 3059.526611 80.742233 3164.585938 92.549927 18065.291016 92.556084 6759.566406 97.028801 16729.121094 102.67392 3256.835938 104.046837 2632.732422 119.01049 215775.34375 119.019127 7143.254395 119.023216 4273.986328 120.966209 295363.0 120.973839 6049.160645 137.020615 5949.574219 138.97673 5795.12207 174.976028 4066.589844 175.984329 10185.496094 213.776154 3401.295898 216.986649 12258.87207 220.932632 3688.963623 234.997406 217841.015625 253.007721 8458.87207 254.139511 400639.375 276.042084 4230.755859 276.059723 8717.435547 276.121552 1533998.375 288.921539 6078.841309 294.132751 8916.335938 317.148773 6993.166016 328.759338 3215.411621 350.160919 4405.63916 368.171112 317950.75 386.180664 21736.275391 390.15152 14348.084961 398.551544 4221.415527 408.164429 16428.386719 488.129822 508631.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016347718 PEPMASS=488.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H24N5O7P/c25-15-13(9-30-32(27,28)29)31-19(16(15)26)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-26H,4,7-9H2,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1 INCHIAUX=ZPKDILLRGNXCLS-NVQRDWNXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347718 SCANS=4691 54.2365 37772.621094 69.029297 4994.780762 69.810623 2712.649658 72.134163 2939.459473 75.665314 3683.776855 85.018723 5291.36377 86.015228 8478.673828 90.977097 415537.40625 91.05481 3817.568848 92.552437 19736.353516 95.825851 3391.487793 97.028641 24756.0 119.001717 6255.291016 119.010452 271591.25 119.019211 8190.637695 119.949577 3173.430908 120.110641 3281.034668 120.956993 5818.527832 120.966187 351652.6875 136.061722 8167.925293 137.020294 4624.670898 138.976791 9651.210938 158.963867 537554.3125 175.984802 9048.938477 203.216461 3523.713867 207.957138 11795.930664 216.987198 13714.060547 220.992615 5014.905273 221.98996 8073.056641 226.951035 602190.8125 234.997437 279553.09375 235.022018 5054.511719 253.00885 7408.941406 254.139511 510771.625 276.024292 4476.01709 276.059814 14618.702148 276.12149 1962720.625 294.132599 7545.749512 317.147797 8902.774414 350.161957 4936.056152 356.088074 7365.860352 368.170959 402246.90625 386.183105 25657.033203 390.153778 16391.193359 408.164581 19262.582031 488.129669 706518.1875 488.359039 4145.717773 END IONS BEGIN IONS TITLE=CCMSLIB00016347719 PEPMASS=468.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCCCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H29N3O4S/c1-25(2)20(24(31)32)28-22(30)19(23(28)33-25)27-21(29)18(17-13-7-4-8-14-17)26-15-9-12-16-10-5-3-6-11-16/h3-8,10-11,13-14,18-20,23,26H,9,12,15H2,1-2H3,(H,27,29)(H,31,32)/t18-,19-,20+,23-/m1/s1 INCHIAUX=VNEBEZLXCGXLAM-ISHFTEKXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347719 SCANS=4692 52.018791 272320.8125 52.021519 2358220.25 56.034729 310090.75 70.065826 542561.4375 74.006477 172323.59375 83.906464 96909.0625 91.045723 108387.125 91.046837 85129.835938 91.049637 175678.796875 91.054626 8592107.0 92.549461 533106.75 92.555717 153409.5625 96.04454 184190.75 106.065407 1004637.125 114.000977 2035860.5 114.037209 552960.1875 114.055054 175698.109375 117.069847 173409.0 118.065262 1677488.0 119.049156 88918.335938 119.085693 1342516.25 120.080856 13640237.0 121.011009 389383.34375 127.641762 84040.046875 128.053467 103382.976562 128.070541 93758.742188 129.069443 85930.132812 130.994293 80700.78125 132.080521 135813.46875 134.096542 168847.875 136.111908 18683752.0 137.070999 318511.53125 142.032593 109328.335938 146.059937 1139199.125 147.026138 352206.78125 160.042404 2594025.5 162.036713 232496.015625 164.052505 3004333.0 164.066391 94602.164062 165.065704 1224039.125 174.041977 145381.46875 174.054733 7452473.0 178.03067 143872.671875 187.053406 189734.5625 189.070297 114663.476562 190.031723 295030.84375 192.04747 5875186.0 193.059647 504174.0625 197.036819 92599.453125 200.105865 150163.03125 206.050812 118340.476562 209.960037 83933.507812 211.071075 857679.625 215.048111 136465.390625 218.026794 258076.71875 224.058105 178965.9375 224.097458 786532.375 224.107681 993939.5 224.125473 1737392.25 224.142929 128955064.0 224.179825 347912.4375 224.189728 781223.25 224.241806 155871.9375 231.095169 97787.445312 236.037262 102763.929688 252.137894 179056.921875 259.089752 580982.0625 261.104584 208649.0 265.513153 93686.15625 269.164948 95606.359375 281.164703 154884.578125 287.084961 177495.578125 289.099945 211544.8125 305.09613 499210.09375 309.16098 212778.140625 333.08902 113861.367188 440.200378 154611.390625 468.194275 44784144.0 468.331543 346602.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016347720 PEPMASS=468.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCCCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H29N3O4S/c1-25(2)20(24(31)32)28-22(30)19(23(28)33-25)27-21(29)18(17-13-7-4-8-14-17)26-15-9-12-16-10-5-3-6-11-16/h3-8,10-11,13-14,18-20,23,26H,9,12,15H2,1-2H3,(H,27,29)(H,31,32)/t18-,19-,20+,23-/m1/s1 INCHIAUX=VNEBEZLXCGXLAM-ISHFTEKXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347720 SCANS=4693 52.01881 28452.267578 52.021511 276720.5625 56.03476 31023.320312 56.037079 7963.745605 70.065804 54512.265625 74.006729 9143.969727 91.049896 16720.84375 91.054642 865418.875 92.549316 22784.279297 96.044884 14901.780273 103.331093 9447.972656 106.065308 72475.140625 114.00106 246355.90625 114.037514 51067.480469 114.054939 22579.027344 114.453957 10422.87207 116.070587 11769.899414 117.045921 11011.645508 117.070251 17004.990234 117.847351 9657.766602 118.06514 150334.34375 119.085747 124286.992188 120.080856 1347076.5 120.087624 20806.933594 121.010406 45333.179688 122.059883 23918.609375 128.118103 18259.068359 130.065018 14380.098633 132.08049 10697.702148 134.096741 18042.681641 136.076172 11889.973633 136.111908 1919164.5 137.070862 29336.839844 142.03299 10926.875977 146.059708 76966.9375 147.026123 34719.082031 148.075104 19266.507812 160.042435 288612.84375 162.03717 26521.484375 164.052429 309158.3125 165.065567 117579.578125 174.054703 773164.8125 178.03215 16935.175781 183.07608 10506.592773 187.053894 23536.783203 190.032242 27183.693359 192.047501 606520.875 193.060104 62829.769531 206.051331 12489.791992 207.115921 19318.380859 211.071182 121565.328125 218.026779 37237.371094 224.083771 36476.273438 224.097168 93806.585938 224.107544 83660.914062 224.142944 13542467.0 224.188873 71174.007812 252.137955 13949.992188 259.0896 40789.648438 261.104279 15800.757812 269.162903 13019.676758 269.406921 12149.05957 279.150818 16611.646484 281.164093 11570.658203 287.08255 11746.898438 289.099762 21423.146484 305.093781 41325.601562 309.158264 22394.753906 319.571106 11374.37207 333.090057 12113.764648 345.388062 12875.399414 468.055939 34101.136719 468.194305 5286740.5 468.303436 43656.320312 468.329559 43693.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016347721 PEPMASS=242.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19NO/c1-18-16-11-9-15(10-12-16)17-13-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-12,17H,5,8,13H2,1H3 INCHIAUX=QHXMRYNKHINHBF-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347721 SCANS=4694 54.133942 1632.398926 58.476349 1757.771484 91.054718 36818.914062 92.553528 2552.447754 95.060699 4145.591309 105.063026 4029.361084 105.070183 81152.171875 108.044899 2770.424805 109.052071 2322.739014 113.203911 1791.200806 116.106827 6033.29834 119.085571 9083.767578 122.060272 3840.701904 123.067841 48821.554688 124.075768 36236.328125 130.824982 2097.158203 136.075592 8517.763672 137.083252 30861.521484 138.091141 5156.01709 148.078781 2390.069092 150.09111 10944.635742 153.920883 2041.773926 164.106644 2246.664062 170.189911 14827.017578 184.075485 4064.003662 200.107178 8506.595703 224.106628 4077.474854 227.130051 10244.78418 237.894196 2348.520264 242.118195 27659.59375 242.153381 372804.375 242.282913 18358.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016347722 PEPMASS=242.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19NO/c1-18-16-11-9-15(10-12-16)17-13-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-12,17H,5,8,13H2,1H3 INCHIAUX=QHXMRYNKHINHBF-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347722 SCANS=4695 54.124981 1888.453613 60.53735 7424.351074 77.039284 5317.144531 79.054893 8867.695312 83.085991 15401.888672 91.054733 58771.34375 92.553108 8064.092285 103.054672 11167.919922 105.051613 3616.21582 105.055206 9634.253906 105.070137 1675908.625 105.08152 8158.132324 105.084839 11259.030273 107.07341 4111.231445 108.04493 7038.35498 109.052551 4275.043945 119.085747 24984.583984 120.044243 8587.918945 121.101219 4611.411133 122.059914 54135.597656 123.067863 162324.703125 123.117157 2920.431885 124.075638 56299.542969 133.100876 8410.339844 134.059799 7180.932617 136.067078 1895.775757 136.075439 115666.046875 137.083313 698370.4375 138.091141 114448.914062 146.096161 5076.662598 148.074783 3509.560547 149.083801 15989.773438 150.091156 212061.453125 151.094406 29053.939453 154.123398 3053.816162 163.098373 5838.635742 164.10701 13187.119141 173.741562 2753.71167 176.450333 2759.930176 184.076141 4759.755859 186.090576 12156.464844 187.098816 16481.863281 188.106644 21718.8125 200.106964 8408.640625 212.106689 3666.588379 227.129974 168218.53125 242.101791 22077.783203 242.112564 22215.992188 242.153412 3423162.75 242.194199 16991.753906 242.204437 19866.035156 242.220322 8855.669922 242.281998 24402.048828 260.701569 2707.061768 END IONS BEGIN IONS TITLE=CCMSLIB00016347723 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19NO/c1-18-16-11-9-15(10-12-16)17-13-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-12,17H,5,8,13H2,1H3 INCHIAUX=QHXMRYNKHINHBF-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347723 SCANS=4696 53.256451 1489.91394 67.946892 1619.519775 71.086281 3691.111084 79.05468 1916.865356 91.054626 42891.019531 92.548531 4220.77002 92.554497 4538.140137 105.070107 90424.148438 105.08065 2603.439453 108.044746 2613.339844 109.052261 1986.323364 119.085503 7257.015137 122.059883 6830.766113 123.067871 61175.820312 124.075638 30127.070312 136.075195 17207.330078 137.083328 46240.460938 138.09137 5493.240723 150.09108 12715.625977 154.072708 1979.431641 175.436615 2180.658447 184.075165 5036.421875 200.107468 3167.463135 224.141113 3884.827881 225.148849 2265.616455 227.129288 9131.608398 228.641388 2095.307129 239.222855 2016.306152 242.118134 14092.991211 242.15361 102964.203125 242.211227 3929.991211 242.247971 3478.961914 242.283783 27953.849609 252.421173 1848.779541 264.756134 2113.270508 END IONS BEGIN IONS TITLE=CCMSLIB00016347724 PEPMASS=362.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NCCCc2ccccc2)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C18H23N3O5/c22-11-13-15(23)16(24)17(26-13)21-10-8-14(20-18(21)25)19-9-4-7-12-5-2-1-3-6-12/h1-3,5-6,8,10,13,15-17,22-24H,4,7,9,11H2,(H,19,20,25)/t13-,15-,16-,17-/m1/s1 INCHIAUX=QTZCIDPEXVXAEH-MWQQHZPXSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347724 SCANS=4697 57.530899 7853.027344 57.533508 3515.734619 61.797138 2260.450195 77.221222 2405.353271 80.692207 2620.773926 83.640793 2545.998047 85.101486 2897.618652 91.049141 4420.055176 91.054619 69865.054688 91.060143 4480.493652 92.549767 3548.215576 96.700897 2715.937744 105.07 6845.142578 108.142487 2896.893066 109.052673 2838.591553 109.196968 2946.239258 110.060287 19030.419922 112.043571 3624.459717 112.050774 43269.929688 117.258293 2868.966553 119.085358 7019.895996 122.059822 16218.842773 123.068153 6690.916016 124.075569 7027.077148 129.068817 3429.172119 136.075424 10673.632812 137.083725 26743.208984 138.091217 23622.306641 150.091187 11358.71582 194.153183 8691.635742 204.137924 7390.30127 205.141266 23156.005859 206.144135 9263.365234 207.157089 20380.558594 208.159424 14348.128906 230.039551 4011.247559 230.067154 9793.921875 230.08075 26063.738281 230.090897 16769.402344 230.128403 3605903.25 230.166458 20971.576172 230.176025 24555.576172 230.189362 7280.950195 236.20108 5497.298828 276.226715 4431.930176 277.233215 10135.591797 278.238525 8166.335449 333.322693 3312.381348 344.200928 5147.23291 347.316132 3344.371094 362.170746 20447.441406 362.210754 17972.453125 362.33667 345242.25 362.392914 4610.152832 362.402832 3793.072021 END IONS BEGIN IONS TITLE=CCMSLIB00016347725 PEPMASS=230.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NCCCc2ccccc2)cc[nH]1 INCHI=InChI=1S/C13H15N3O/c17-13-15-10-8-12(16-13)14-9-4-7-11-5-2-1-3-6-11/h1-3,5-6,8,10H,4,7,9H2,(H2,14,15,16,17) INCHIAUX=KHOYSCQJLQXDJT-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347725 SCANS=4698 52.0042 2347.504883 57.530991 11846.577148 59.742031 1927.912354 63.609241 2535.289307 69.045547 2708.726562 79.300957 2559.9021 91.054657 327202.28125 91.059196 5167.754395 92.549362 3597.212402 95.024269 4823.879883 96.156517 2539.02417 112.050743 214552.703125 112.056732 3345.322266 117.069778 2453.146484 118.071892 2728.518311 119.085579 25782.574219 124.050507 3158.555908 152.081451 6797.975586 170.18927 3004.318848 196.168716 4799.110352 202.096909 4164.203125 230.053253 6038.470215 230.08046 37663.578125 230.090607 20675.740234 230.128387 5053375.0 230.166443 32533.572266 230.175568 36292.234375 230.190338 13929.951172 230.216415 5882.911133 END IONS BEGIN IONS TITLE=CCMSLIB00016347726 PEPMASS=482.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H24N5O8P/c25-14-12(9-31-33(28,29)30)32-18(15(14)26)24-10-21-13-16(24)22-19(23-17(13)27)20-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-26H,4,7-9H2,(H2,28,29,30)(H2,20,22,23,27)/t12-,14-,15-,18-/m1/s1 INCHIAUX=ZHHHEFWJYCAKIE-SCFUHWHPSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:2223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347726 SCANS=4699 52.77882 3812.5271 53.571209 3683.939697 56.111092 4029.252686 66.934937 4085.817139 67.532127 19565.707031 67.535973 7759.320312 90.977417 4224.441406 91.049278 6402.448242 91.054543 162308.484375 92.549637 13186.237305 97.028793 130709.265625 110.035027 8763.740234 117.069778 6467.837402 119.085533 15003.421875 123.067062 4883.156738 128.04538 9090.171875 135.022476 4309.554688 135.031494 13045.708984 136.111603 6474.77832 150.091309 7430.774902 152.043991 8742.695312 152.056488 222701.453125 153.040024 24267.714844 157.875778 5395.086426 192.088715 5563.503418 224.068619 23142.154297 225.075592 7508.105957 227.128693 5088.006836 253.080948 7002.982422 253.108017 141773.78125 270.039276 8911.591797 270.05658 22373.267578 270.073639 68735.609375 270.086273 42458.644531 270.13443 9268923.0 270.182709 59322.683594 270.194855 64757.195312 270.212341 23100.980469 270.23053 12140.888672 270.279724 5765.391602 271.114899 19252.978516 303.312164 5389.083008 452.97583 4543.066406 482.1427 58809.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016347727 PEPMASS=504.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H24N5O8P/c25-14-12(9-31-33(28,29)30)32-18(15(14)26)24-10-21-13-16(24)22-19(23-17(13)27)20-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-26H,4,7-9H2,(H2,28,29,30)(H2,20,22,23,27)/t12-,14-,15-,18-/m1/s1 INCHIAUX=ZHHHEFWJYCAKIE-SCFUHWHPSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347727 SCANS=4700 54.130299 2432.952881 56.013592 11585.780273 68.766502 2371.397461 73.028267 3635.662109 74.768707 2288.818604 75.477669 2543.184326 85.078369 3194.624512 92.551826 12283.327148 102.200699 2570.155518 119.01046 60710.53125 120.966187 98153.734375 120.97493 2903.296631 126.836349 3269.035889 141.223633 2996.98291 173.404297 2876.012451 216.985565 3582.477051 234.99707 24525.75 239.090942 2858.656738 270.134552 34440.371094 292.116211 1070610.875 334.127167 4141.348633 424.110138 3748.525635 424.15799 20120.644531 446.231415 3106.346436 494.181915 3178.161865 504.12439 211638.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016347728 PEPMASS=270.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2[nH]cnc12 INCHI=InChI=1S/C14H15N5O/c20-13-11-12(17-9-16-11)18-14(19-13)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,15,16,17,18,19,20) INCHIAUX=DACPEOIZXQYKSA-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347728 SCANS=4701 54.55547 5380.994141 55.055069 12384.602539 55.855091 5655.356445 59.061081 7553.643066 67.055 29538.269531 67.53569 7180.44043 68.058189 7523.825195 69.070602 73602.15625 70.073723 19625.351562 72.081528 35383.722656 77.039093 7009.147461 79.054764 55198.945312 80.058006 11665.895508 81.045509 34807.144531 81.07048 200214.375 82.073776 75189.921875 83.085838 26166.785156 84.08931 8371.069336 87.026443 18418.710938 88.030151 7760.217285 91.049057 11891.067383 91.05468 235799.03125 92.057877 15320.410156 92.547974 8232.1875 92.553123 20575.175781 93.070343 269820.6875 94.067734 8996.785156 94.073639 168565.65625 95.0494 14505.775391 95.085922 238277.984375 96.089188 134832.703125 100.876106 5859.789062 105.070312 63538.042969 106.07325 35730.285156 107.049362 65830.15625 107.085747 168251.078125 108.088966 137626.890625 109.101349 92841.351562 110.035004 9917.660156 110.071503 42875.925781 110.104584 57043.027344 116.106857 18222.191406 117.037003 232343.171875 117.045464 8128.569824 117.069687 20875.042969 117.110184 8865.34082 118.040611 143030.4375 119.085648 230986.953125 119.094231 12062.735352 120.080544 31061.619141 120.088783 131119.03125 121.093201 11746.807617 121.101273 163525.546875 122.063263 11618.350586 122.07135 159671.515625 122.104462 107242.890625 123.055397 53493.839844 123.080009 207019.6875 123.11673 31675.324219 124.08712 319375.34375 124.119919 25945.806641 125.090637 212853.0 128.04541 10290.523438 129.070221 9251.588867 131.085754 47891.347656 132.088608 34028.511719 133.101135 111637.945312 134.09494 6169.162109 134.104141 98463.75 135.032959 12783.926758 135.043915 363467.9375 135.052277 4448.978027 135.054672 11432.304688 135.116776 56295.804688 136.086685 96740.085938 136.10173 10665.708984 136.111649 179028.390625 136.120438 28665.677734 137.08194 89653.09375 137.131989 34380.246094 138.085098 8782.941406 138.135818 29976.474609 143.085526 37915.792969 144.088333 41290.023438 145.101028 124065.007812 146.063644 6997.777344 146.104065 109748.328125 147.116608 71348.6875 148.078796 72645.992188 148.119949 74018.5625 149.059204 8427.800781 149.081665 20467.425781 149.132355 21327.873047 150.103149 38737.832031 150.13562 18796.707031 151.085129 15332.643555 151.09761 499939.5 151.108032 12780.292969 152.056503 169511.3125 152.081833 8676.744141 152.103577 30452.841797 153.040131 18983.677734 153.113037 89737.570312 154.042892 30822.779297 154.116882 30018.484375 155.045959 22430.654297 157.100922 93897.46875 158.104156 124979.789062 159.116394 75400.90625 160.078812 266960.6875 160.088654 5025.164551 160.092316 8156.584473 160.119843 98599.34375 161.059174 9337.232422 161.082169 57284.964844 161.132507 42148.023438 162.135971 55119.902344 163.147812 17829.373047 164.118103 16908.953125 164.150925 22903.289062 167.105179 67099.671875 168.110794 7379.5625 171.116547 56420.660156 172.120087 95110.5 173.132263 62510.082031 174.135666 110770.070312 175.147614 62575.886719 176.151367 121082.101562 177.163666 30978.830078 178.166672 59223.488281 179.127991 8888.381836 180.112747 16526.960938 181.101425 7486.142578 181.120514 11151.332031 183.069641 33289.933594 184.073059 39502.5 184.122528 9036.368164 185.132126 51074.386719 186.135864 82414.695312 187.147354 52638.195312 188.151489 98546.71875 189.162628 79063.804688 190.167099 132554.75 193.144302 13469.677734 194.127731 9392.232422 199.147415 54098.261719 200.15152 155235.46875 201.159729 37757.339844 202.16655 56142.390625 207.116959 9680.583008 207.159042 10525.957031 208.16275 16880.642578 213.163483 60518.523438 214.081894 6253.229492 214.166748 206319.234375 215.174973 36096.292969 223.154984 10308.981445 224.068375 25040.705078 224.14296 365454.9375 224.161194 6438.401367 224.488037 6459.873047 227.176407 24200.666016 228.182281 47446.820312 237.170761 72674.046875 240.182312 18871.146484 242.198196 11711.084961 253.106339 104006.28125 255.20607 25256.580078 269.142548 611859.9375 269.172852 13216.657227 270.14093 1792298.875 270.229065 769309.0625 270.312622 10094.238281 270.650787 60483.859375 271.11673 7943.443848 271.157959 16517.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016347729 PEPMASS=270.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2[nH]cnc12 INCHI=InChI=1S/C14H15N5O/c20-13-11-12(17-9-16-11)18-14(19-13)15-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H3,15,16,17,18,19,20) INCHIAUX=DACPEOIZXQYKSA-UHFFFAOYSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:2192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347729 SCANS=4702 69.070534 5031.596191 79.054657 2236.479004 81.04538 2544.520996 81.070427 14138.606445 82.073402 4201.146484 91.054848 6085.014648 92.553207 7438.695801 93.070343 19215.849609 94.073463 8736.046875 95.086067 14836.240234 95.091141 3335.215576 96.089142 6363.800293 105.070221 9366.036133 107.08577 18064.365234 108.089027 6458.491211 109.050987 2864.959229 109.101372 7872.752441 110.105003 5147.296387 117.069443 2985.428223 119.08548 26417.091797 120.088287 5231.677246 121.050873 11940.112305 121.10125 10935.473633 122.071472 19986.0 122.104713 4786.007812 123.074043 13805.650391 123.117126 3139.144043 124.087044 67056.5 125.090714 54124.988281 131.085419 8531.225586 132.092926 2364.015137 133.050339 1967.084351 133.101181 12460.532227 134.107147 3453.775146 135.116577 3863.087646 136.061356 2986.932617 136.900406 1894.33252 137.132004 2548.392334 138.077209 88314.6875 138.087845 4239.319824 142.078384 1915.259155 143.085281 4855.849121 145.101059 19271.933594 146.106369 4776.895996 147.116562 8265.522461 148.078003 2162.174072 148.12056 3273.755859 149.082123 2772.850342 149.132721 2660.481934 151.097961 14226.957031 152.056427 4212.424316 153.113632 2850.974121 157.10083 12466.291992 158.105453 6840.700684 159.116425 9074.157227 160.078598 10754.737305 160.120438 4782.62207 161.081879 6477.990723 161.131927 5993.311035 171.116043 6510.742676 172.120285 5124.336426 173.132034 7370.424316 174.135284 3421.364014 175.1474 5542.516113 176.151901 7226.349609 177.163498 4925.431152 185.132385 12788.97168 186.136566 3582.82959 187.148071 5894.76416 188.152817 4823.480957 189.163208 3557.382812 190.167435 7926.723145 199.147583 11387.556641 200.151627 7771.256348 201.162491 3575.709717 213.163712 4413.28418 214.167801 13211.958008 215.175949 2391.073975 227.178177 2505.258301 228.505112 2344.129639 241.144989 2392.493896 255.210449 12199.976562 269.14325 11723.414062 270.146545 130571.179688 270.186279 4100.964844 270.229858 53511.015625 270.262146 4709.901367 270.313293 12479.432617 END IONS BEGIN IONS TITLE=CCMSLIB00016347730 PEPMASS=402.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_3-phenylpropionaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCCCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H23N5O5/c25-9-12-14(26)15(27)18(29-12)24-10-21-13-16(24)22-19(23-17(13)28)20-8-4-7-11-5-2-1-3-6-11/h1-3,5-6,10,12,14-15,18,25-27H,4,7-9H2,(H2,20,22,23,28)/t12-,14-,15-,18-/m1/s1 INCHIAUX=DKXOIOJNSVTGNP-SCFUHWHPSA-N PUBMED=3-phenylpropionaldehyde_Amine_batch4_P4_C4.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347730 SCANS=4703 50.67598 3200.970947 52.027069 3448.223389 57.03421 8006.500977 57.994869 3385.225586 67.532303 38999.175781 71.492783 3275.112549 73.029228 6688.123047 75.684227 3630.124756 85.028954 7165.523438 91.046333 6302.22998 91.049339 22562.023438 91.054604 493077.5625 92.54969 27013.996094 92.89814 4073.435059 93.070343 7804.448242 94.04007 5715.279785 95.086014 9723.774414 95.164223 4246.694336 97.028992 4454.138184 110.034607 21675.419922 115.039124 8300.470703 115.342598 3554.244873 117.070236 17080.648438 119.085854 51531.167969 123.066963 5992.259277 123.116142 5461.013184 128.045349 35153.421875 133.049362 15667.601562 135.031189 40155.332031 136.112 26696.605469 140.258545 4774.911133 145.100449 6464.148926 149.045837 6429.12793 151.048431 6407.84375 152.030884 5592.78418 152.056488 637841.125 153.040588 55036.503906 154.077942 5721.636719 160.068954 2992.494385 160.078918 140546.59375 160.092041 4592.919434 164.05632 11093.59375 181.088638 12137.939453 192.087402 14672.299805 214.166397 10020.350586 224.06842 49290.390625 225.077118 14935.744141 227.128357 18783.853516 242.103088 9869.882812 253.107986 432058.59375 253.135498 7660.047363 267.991089 8480.65625 269.226044 12837.544922 270.00412 18319.136719 270.039368 21472.556641 270.056366 52562.519531 270.073456 157535.21875 270.08725 92779.796875 270.13446 21421538.0 270.182922 121937.171875 270.194946 145422.0625 270.213135 42329.882812 270.229919 54629.824219 270.247986 15032.416992 271.116882 67141.203125 271.143677 5461.666016 272.304077 8560.12207 286.12851 43897.550781 342.178528 12456.960938 343.220581 8710.651367 402.174072 41649.613281 402.376617 7166.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016347731 PEPMASS=477.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C21H22N6O6/c28-8-15-14(29)6-16(33-15)27-9-23-17-18(27)25-21(26-19(17)30)24-13(20(31)32)5-10-7-22-12-4-2-1-3-11(10)12/h1-4,7,9,13-16,22,28-29H,5-6,8H2,(H,31,32)(H2,24,25,26,30)/t13?,14-,15+,16+/m0/s1 INCHIAUX=YLKUNDICFLCTID-JAAVRUMLSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347731 SCANS=4704 55.016251 2192.782471 62.98262 6601.283203 64.906372 2220.384521 71.982826 16796.207031 86.015404 10315.585938 90.977028 9391.469727 91.40023 2219.905762 92.551338 3799.730957 101.148979 2613.567627 113.68924 2674.157715 134.900482 2381.982422 135.852341 3192.388916 145.978088 2533.828125 158.964325 8805.235352 218.574387 2750.347656 226.952805 5205.362793 250.044678 70818.023438 261.066376 6604.550781 262.062042 22186.921875 271.807068 2580.633057 288.076935 6033.068359 289.072571 14325.226562 307.084473 10107.461914 315.277649 2565.235352 319.102783 3524.512451 329.106567 75901.148438 330.108734 3431.687988 341.08728 27879.001953 350.092804 8611.294922 351.088196 171231.234375 352.092682 7878.180176 357.281952 2942.313965 380.113953 7585.774902 390.115173 11241.947266 400.239929 2922.72168 END IONS BEGIN IONS TITLE=CCMSLIB00016347732 PEPMASS=262.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O3/c1-8(17)15-16-12(13(18)19)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14,16H,6H2,1H3,(H,15,17)(H,18,19) INCHIAUX=DKSAGJUSOARIKN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347732 SCANS=4705 53.605259 37905.96875 56.19558 36144.050781 62.315739 40604.039062 74.618477 42622.863281 87.755669 36736.230469 89.03511 48243.035156 91.688713 41981.363281 92.550491 130104.289062 96.569504 39199.804688 118.06517 313682.4375 130.065063 792641.9375 131.044617 49713.148438 132.080704 885684.8125 142.065353 201068.375 143.072861 82193.359375 144.08075 771899.4375 146.059906 4278089.5 156.067932 124953.601562 157.075897 13499411.0 158.083817 282102.3125 159.078461 99795.320312 159.091446 1667282.625 160.07579 59109.757812 170.059753 1712498.5 174.102432 627612.25 185.070816 122763.617188 188.070419 17478156.0 188.10553 145794.34375 198.10257 75716.601562 203.080826 103178.414062 210.014709 37553.730469 216.112976 2251019.0 216.134308 61901.914062 220.107376 215478.34375 262.118195 707330.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016347733 PEPMASS=262.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H15N3O3/c1-8(17)15-16-12(13(18)19)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14,16H,6H2,1H3,(H,15,17)(H,18,19) INCHIAUX=DKSAGJUSOARIKN-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347733 SCANS=4706 85.386223 111013.039062 92.550377 201506.8125 115.054573 119034.929688 116.348923 101572.101562 118.065109 1025844.625 130.065155 2533998.0 131.04538 283021.90625 132.070953 161208.3125 132.080841 3183444.75 133.679703 109256.304688 142.064835 805973.0625 143.073456 213751.53125 144.080841 2386516.25 146.059937 15033370.0 156.068604 528194.9375 157.075928 42743708.0 158.083832 806555.9375 159.078522 241327.671875 159.091583 4383233.0 160.075272 200041.3125 169.477371 104197.132812 170.048782 149144.109375 170.05986 6101475.0 170.074951 199084.921875 174.102448 2114796.5 185.070755 447686.9375 188.035294 379344.75 188.042984 215413.34375 188.07045 49046748.0 198.102463 269522.625 203.080963 254820.359375 216.112946 5235843.0 220.108215 347311.21875 262.118225 1611613.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347734 PEPMASS=477.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C21H22N6O6/c28-7-14-16(29)17(30)20(33-14)27-9-25-15-18(23-8-24-19(15)27)26-13(21(31)32)5-10-6-22-12-4-2-1-3-11(10)12/h1-4,6,8-9,13-14,16-17,20,22,28-30H,5,7H2,(H,31,32)(H,23,24,26)/t13?,14-,16-,17-,20-/m1/s1 INCHIAUX=VZBFIJSKMMDJAH-UEXBNONGSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347734 SCANS=4707 55.016251 2192.782471 62.98262 6601.283203 64.906372 2220.384521 71.982826 16796.207031 86.015404 10315.585938 90.977028 9391.469727 91.40023 2219.905762 92.551338 3799.730957 101.148979 2613.567627 113.68924 2674.157715 134.900482 2381.982422 135.852341 3192.388916 145.978088 2533.828125 158.964325 8805.235352 218.574387 2750.347656 226.952805 5205.362793 250.044678 70818.023438 261.066376 6604.550781 262.062042 22186.921875 271.807068 2580.633057 288.076935 6033.068359 289.072571 14325.226562 307.084473 10107.461914 315.277649 2565.235352 319.102783 3524.512451 329.106567 75901.148438 330.108734 3431.687988 341.08728 27879.001953 350.092804 8611.294922 351.088196 171231.234375 352.092682 7878.180176 357.281952 2942.313965 380.113953 7585.774902 390.115173 11241.947266 400.239929 2922.72168 END IONS BEGIN IONS TITLE=CCMSLIB00016347735 PEPMASS=297.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc(O)cc1 INCHI=InChI=1S/C17H16N2O3/c20-13-7-5-12(6-8-13)19-16(17(21)22)9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,16,18-20H,9H2,(H,21,22) INCHIAUX=AGMNHDBHTYMSSG-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347735 SCANS=4708 53.26392 26861.576172 82.167183 38602.941406 92.550102 217923.953125 115.05455 50895.292969 118.065239 584193.5625 120.044533 1079828.5 132.08075 3519628.5 134.060669 41408.257812 142.065155 108559.960938 143.072784 112314.023438 144.069183 42779.226562 144.080673 1488830.5 146.059891 8918005.0 160.075394 131665.953125 166.049698 1179054.875 170.059814 510964.46875 188.025467 60200.0625 188.035492 151410.25 188.070404 21422432.0 188.098587 94075.421875 188.105606 159593.359375 198.559509 40834.609375 212.616409 39693.667969 251.116226 156407.6875 280.899719 36949.945312 297.122742 235838.984375 303.679626 49499.1875 317.8349 38134.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016347736 PEPMASS=297.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc(O)cc1 INCHI=InChI=1S/C17H16N2O3/c20-13-7-5-12(6-8-13)19-16(17(21)22)9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,16,18-20H,9H2,(H,21,22) INCHIAUX=AGMNHDBHTYMSSG-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347736 SCANS=4709 56.50724 72572.882812 92.553123 149574.59375 111.760162 84341.226562 115.054626 152172.265625 117.070137 293495.03125 117.637161 86166.960938 118.065239 344426.53125 120.044479 585816.75 127.402008 79154.65625 132.08075 1915815.75 142.065414 106512.734375 143.0728 260572.328125 144.044235 133998.21875 144.057266 441323.34375 144.061783 339621.59375 144.080673 60029120.0 144.099396 353286.375 144.104294 429231.96875 146.059906 5894717.5 148.039047 274532.0625 166.049866 1071100.625 170.059952 338679.1875 188.070419 10541204.0 265.485474 97395.445312 265.513306 99017.882812 297.122772 330914.625 297.151978 109835.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016347737 PEPMASS=297.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc(O)cc1 INCHI=InChI=1S/C17H16N2O3/c20-13-7-5-12(6-8-13)19-16(17(21)22)9-11-10-18-15-4-2-1-3-14(11)15/h1-8,10,16,18-20H,9H2,(H,21,22) INCHIAUX=AGMNHDBHTYMSSG-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347737 SCANS=4710 80.26017 102516.328125 92.552368 392003.75 117.057068 143867.4375 117.069878 146844.25 118.065224 1510031.0 120.044479 2229908.25 126.006119 102542.421875 132.08078 8003694.5 142.065125 309835.6875 143.072769 268901.4375 144.044357 296815.0 144.068939 179725.578125 144.080688 6294536.5 144.092316 121449.03125 146.059921 21223912.0 160.075378 280101.28125 166.035446 108275.960938 166.038101 60800.257812 166.049728 2954245.25 170.059753 1336096.875 188.035431 401220.875 188.07045 48977600.0 188.105637 324367.75 203.652786 120577.273438 238.308899 121186.460938 251.117691 225092.78125 297.122284 466403.09375 313.71109 140459.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347738 PEPMASS=553.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(Cc3c[nH]c4ccccc34)C(=O)O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C27H28N4O7S/c1-27(2)21(26(37)38)31-23(34)20(24(31)39-27)30-22(33)19(13-7-9-15(32)10-8-13)29-18(25(35)36)11-14-12-28-17-6-4-3-5-16(14)17/h3-10,12,18-21,24,28-29,32H,11H2,1-2H3,(H,30,33)(H,35,36)(H,37,38)/t18?,19?,20-,21+,24-/m1/s1 INCHIAUX=PHYFDTFMPMHDOX-IOXZHAIKSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347738 SCANS=4711 52.419071 4252.864258 53.2024 3777.279297 56.069759 4382.791504 61.467739 5202.20459 66.172234 4011.722168 70.065941 11918.248047 75.822922 4073.974121 92.552261 5946.592773 99.681038 4720.701172 106.065453 33934.492188 114.001053 200523.71875 114.008682 3776.563477 114.03743 9662.831055 118.065323 22184.935547 118.859627 4866.907715 122.060059 11467.508789 127.789902 4466.620605 130.065109 18967.652344 132.080643 25095.265625 134.060165 19834.232422 136.061722 78678.242188 137.005768 8111.349121 143.073212 5682.70459 144.080658 840105.875 146.050919 7450.818848 146.059875 309120.6875 146.077011 6589.729492 158.083344 20216.28125 159.091629 67536.828125 160.030426 8071.869141 160.042587 104189.78125 162.054977 7734.615234 164.071091 5859.45752 165.065506 15153.362305 170.059937 25751.40625 174.056213 10208.505859 175.086792 8565.800781 177.10173 6918.307617 178.032455 6749.169434 180.047623 18372.048828 180.06633 5550.825684 188.070389 2185686.0 188.105606 15058.224609 189.070297 11061.21875 190.048691 8343.569336 191.082275 7730.695801 193.060287 10998.316406 202.052933 10459.286133 202.07373 6681.477539 203.083405 17391.011719 205.096939 889661.6875 206.02652 6004.936035 208.042664 42747.390625 211.07106 18656.394531 213.066696 7520.825684 216.101944 5370.393555 220.113174 12323.632812 234.021835 12718.74707 234.091721 6934.971191 236.106476 19100.505859 247.121307 5210.926758 248.106186 5875.526367 249.112152 7171.40625 249.138306 218642.640625 249.158203 3616.885986 259.071625 10931.185547 263.116516 7858.29834 265.130096 7414.09375 279.114441 7844.134277 291.115448 7581.134766 291.148468 12163.856445 292.0961 15094.782227 305.092712 8855.342773 307.110687 6988.414551 309.121948 56382.050781 319.143799 9291.573242 321.089355 12666.879883 325.099731 5194.562012 333.088837 24743.423828 336.135773 15223.748047 337.118439 31174.257812 349.084167 18483.53125 372.133881 6519.223633 380.125977 17038.201172 392.124359 13409.574219 404.125092 11926.819336 410.136597 16012.182617 422.141022 7307.848145 464.124634 11293.300781 503.389343 5408.208984 507.16925 11844.519531 536.146606 5469.133301 553.214783 102693.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016347739 PEPMASS=537.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C27H28N4O6S/c1-27(2)21(26(36)37)31-23(33)20(24(31)38-27)30-22(32)19(14-8-4-3-5-9-14)29-18(25(34)35)12-15-13-28-17-11-7-6-10-16(15)17/h3-11,13,18-21,24,28-29H,12H2,1-2H3,(H,30,32)(H,34,35)(H,36,37)/t18?,19-,20-,21+,24-/m1/s1 INCHIAUX=JIJJADZENWLHPR-GZDUKOEUSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347739 SCANS=4712 50.643219 6264.950684 54.72868 5768.547852 55.82505 6048.422852 59.68618 14656.638672 63.505009 5873.621582 63.560322 6143.769043 65.192993 5352.017578 68.191338 6507.351074 74.0242 17212.1875 91.054283 12997.829102 92.552849 14572.588867 106.065376 98135.09375 114.000961 29015.818359 114.03701 27924.886719 118.059189 6562.980957 118.065521 61904.046875 130.065018 94267.421875 132.080795 255131.78125 142.065018 11598.194336 144.080612 107312.367188 146.059921 619614.75 158.083725 370976.8125 159.0914 86352.570312 160.042511 425131.0 160.074005 9960.455078 162.598801 6935.629883 164.052567 33279.464844 164.070282 79420.296875 165.064957 15860.758789 170.060074 58591.085938 174.054825 124769.085938 188.070389 1816540.25 189.069412 14644.678711 191.080948 10730.024414 192.047958 94609.21875 205.097061 70993.242188 206.095871 8505.824219 211.07103 14071.958984 219.057861 10325.249023 219.076385 9862.280273 219.104156 10515.223633 220.111649 162687.265625 230.097412 11876.082031 232.112015 24907.628906 234.090973 20956.826172 247.122421 86797.65625 249.138885 9998.294922 258.090088 9586.80957 259.090271 8647.0 261.102203 17480.509766 275.117889 41593.613281 276.10144 20996.144531 287.117157 7896.469238 289.097382 38517.898438 293.100952 10586.874023 293.127838 517466.09375 293.161469 14554.4375 293.177399 9427.543945 305.09494 9892.870117 315.112915 21456.199219 321.122437 17179.697266 328.144806 12642.980469 334.12384 8819.84375 350.116028 68081.453125 372.133698 32600.238281 448.131683 57661.667969 474.149567 15850.213867 491.175201 128124.570312 537.095581 13085.957031 537.179688 321698.71875 537.263489 9486.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016347740 PEPMASS=537.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C27H28N4O6S/c1-27(2)21(26(36)37)31-23(33)20(24(31)38-27)30-22(32)19(14-8-4-3-5-9-14)29-18(25(34)35)12-15-13-28-17-11-7-6-10-16(15)17/h3-11,13,18-21,24,28-29H,12H2,1-2H3,(H,30,32)(H,34,35)(H,36,37)/t18?,19-,20-,21+,24-/m1/s1 INCHIAUX=JIJJADZENWLHPR-GZDUKOEUSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347740 SCANS=4713 55.14296 5755.114746 56.173149 6387.698242 59.68634 13258.549805 70.065491 8923.746094 74.024292 13911.430664 75.537712 7991.697266 82.666283 6512.146484 92.553818 18413.554688 106.065567 77721.765625 114.001198 35267.070312 114.037369 17631.101562 118.065437 51181.242188 130.065186 83894.101562 131.073181 7964.050781 132.08078 165989.859375 144.080719 92413.992188 145.075729 8233.839844 146.059937 460989.25 157.076004 10130.391602 158.072952 6384.501465 158.08371 343551.59375 158.095062 8019.410645 159.091583 77718.296875 160.042587 251009.296875 160.053757 8168.558105 164.052917 31209.820312 164.070358 89424.914062 165.065598 10766.129883 170.060043 45065.472656 174.054947 87817.554688 188.070496 1431903.75 189.0681 8312.824219 192.047531 67916.554688 193.060822 10314.475586 205.096725 60196.414062 206.095688 18144.132812 211.070877 12169.276367 218.02623 9824.780273 219.10379 12088.448242 220.111954 163188.65625 230.623596 7848.711426 232.111511 17900.507812 234.091217 16291.442383 236.407684 8406.265625 247.122864 79484.304688 249.138687 11960.782227 258.090851 10368.900391 261.102692 15791.716797 269.1427 16371.959961 269.878387 8203.855469 275.11795 41293.945312 276.102539 14038.518555 286.307556 8758.764648 287.117004 17811.998047 289.097565 24176.546875 293.128021 429429.78125 305.093384 9437.5 307.262268 8271.805664 309.641602 7983.754395 312.235046 7672.890137 315.111389 20238.757812 317.921234 7776.552734 341.93222 7899.250488 350.116913 40755.066406 361.98172 8885.545898 372.134735 30771.923828 448.131531 51650.375 474.148987 9867.570312 491.173004 113937.148438 492.073181 9537.37793 529.371826 7875.853027 537.179871 207708.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016347741 PEPMASS=537.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(Cc3c[nH]c4ccccc34)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C27H28N4O6S/c1-27(2)21(26(36)37)31-23(33)20(24(31)38-27)30-22(32)19(14-8-4-3-5-9-14)29-18(25(34)35)12-15-13-28-17-11-7-6-10-16(15)17/h3-11,13,18-21,24,28-29H,12H2,1-2H3,(H,30,32)(H,34,35)(H,36,37)/t18?,19-,20-,21+,24-/m1/s1 INCHIAUX=JIJJADZENWLHPR-GZDUKOEUSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347741 SCANS=4714 54.574581 3566.799561 59.683338 2881.731201 59.686321 10328.749023 71.72805 3205.893311 74.024223 5650.355957 91.054337 5250.364258 92.54808 8176.798828 92.554543 18186.648438 106.065407 65457.847656 114.000938 21134.396484 114.037323 13407.851562 116.070648 4895.739746 117.058228 4142.071289 118.065277 35968.625 122.071404 7155.47168 130.065079 59029.558594 132.070831 7309.802734 132.080765 160933.890625 142.065201 7267.810547 143.072037 3784.130127 144.044571 5341.130859 144.080688 64441.429688 146.059921 363023.3125 148.078415 7578.968262 158.08374 222681.578125 159.091202 47534.652344 160.028732 6300.099609 160.042496 234213.5625 160.056473 4728.297363 160.075668 5630.146484 164.054413 29771.435547 164.070312 67206.054688 165.065445 8502.347656 170.05986 33221.503906 174.054977 68809.945312 184.77095 4265.18457 188.07045 1102999.5 189.06871 8457.506836 191.082245 3836.842773 192.047653 64241.082031 193.061646 5674.932617 205.096924 45964.046875 206.096695 11238.383789 211.071091 9937.72168 219.05748 5525.458984 219.077057 6321.859863 219.103058 6927.530762 220.111801 109596.28125 230.097687 7806.161621 232.112213 13602.976562 233.107056 4725.467285 233.208893 4777.019531 234.091522 12830.207031 246.091751 4518.697266 247.122986 51720.929688 249.139526 10533.526367 258.091644 5904.874023 259.09079 5467.060547 261.102814 10659.651367 269.14212 19016.013672 275.11731 31807.447266 276.102448 15906.96582 287.117889 7496.921875 289.097473 15977.118164 293.101776 6175.146973 293.12793 321660.21875 293.196991 4306.01123 299.086792 3805.462646 305.096436 8172.291016 314.811218 3859.022949 315.111755 10040.181641 321.123566 8382.144531 327.615967 3961.65625 332.83316 3847.508789 333.088806 4586.561523 350.115723 37205.21875 360.099579 4156.535156 372.132843 22665.576172 448.131195 40302.695312 474.148376 11615.916992 491.173126 78131.640625 491.23584 4572.487305 508.926086 4577.643555 520.158386 6151.286133 537.180054 181687.515625 537.252197 6627.844727 END IONS BEGIN IONS TITLE=CCMSLIB00016347742 PEPMASS=311.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C18H18N2O3/c1-23-14-8-6-13(7-9-14)20-17(18(21)22)10-12-11-19-16-5-3-2-4-15(12)16/h2-9,11,17,19-20H,10H2,1H3,(H,21,22) INCHIAUX=MEAZVYAUYLCVBW-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch4_P4_E9.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347742 SCANS=4715 51.024029 72960.640625 80.88369 84552.554688 81.119308 78469.640625 88.075401 75509.710938 91.054909 156806.875 92.553978 174124.828125 93.880219 63578.792969 115.054909 245447.40625 117.057152 377370.96875 117.070183 148307.34375 118.065277 2152233.25 120.044502 1032105.0 123.067993 301760.5625 130.065094 290750.28125 132.060455 225374.953125 132.080734 37862292.0 134.059937 23140286.0 136.075455 437641.28125 138.856476 87011.484375 142.064713 510080.21875 143.07283 540931.0 144.044403 351215.8125 144.068878 106928.515625 144.080658 4988494.0 144.092422 134881.625 146.059875 29197136.0 146.083618 179774.328125 148.075668 223451.125 160.075409 5928333.0 160.08902 184527.890625 162.055023 165380.75 170.059738 2265227.0 180.065262 25656094.0 188.025177 170320.53125 188.035385 498707.75 188.042328 404582.0625 188.070389 69246448.0 188.098297 393008.8125 188.105469 480122.53125 188.115768 209260.90625 202.085953 7286834.0 265.132721 320527.875 278.140717 205055.265625 311.138123 1581694.625 333.091675 90768.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016347743 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) INCHIAUX=BVAUMRCGVHUWOZ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347743 SCANS=4716 55.055111 246655.796875 55.05714 5307.927734 55.057831 7395.21582 56.050369 136797.59375 61.184601 7186.375977 62.618031 6862.662598 63.701351 6533.129883 70.065857 35073.339844 70.069458 7582.580566 71.365952 6841.806152 73.011391 34941.65625 81.07048 63162.558594 83.086143 1998438.125 90.032028 20940.117188 90.037773 807226.125 90.043549 31256.335938 90.046288 22649.044922 90.055496 4063163.0 90.080276 10205.563477 90.092133 9166.955078 92.548943 31776.0625 92.555321 21000.150391 98.096382 17487.566406 103.862244 7179.391602 104.071114 23554.628906 112.112389 37694.753906 116.070961 38847.929688 126.127876 191455.359375 127.057159 10665.131836 129.073334 196072.21875 138.12738 14316.044922 140.828568 9640.24707 144.084167 17561.605469 155.088898 70628.609375 172.076675 18993.521484 172.083771 27311.664062 172.102783 71893.882812 172.115585 2648438.0 172.133011 5465441.5 172.169357 72483.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016347744 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) INCHIAUX=BVAUMRCGVHUWOZ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347744 SCANS=4717 53.039421 4469.742676 55.052391 4694.214844 55.05508 93244.976562 57.070839 11820.075195 70.062767 2441.726074 70.065842 171748.21875 71.985123 2794.855469 83.086113 775712.625 88.821312 2640.885742 90.043968 11431.5625 90.055473 1589568.875 90.064568 6197.096191 90.067093 9020.625 90.070549 4637.473145 92.552002 9226.891602 112.087196 18869.529297 116.064392 4861.348633 116.07077 283576.1875 124.088387 2515.237549 126.127747 389450.5 134.645798 3012.437256 172.076065 4472.388672 172.093552 6864.250977 172.102142 24696.130859 172.108521 24635.433594 172.132965 3619030.75 172.157761 16706.763672 172.163788 25019.853516 172.172562 9954.048828 172.206955 7022.205566 186.050354 2883.957275 END IONS BEGIN IONS TITLE=CCMSLIB00016347745 PEPMASS=194.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h7-8,10H,2-6H2,1H3,(H,11,12) INCHIAUX=BVAUMRCGVHUWOZ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347745 SCANS=4718 51.029659 4657.166992 51.370209 6044.053711 52.56258 4775.346191 55.054859 30675.458984 58.602928 4951.252441 59.428398 4719.842285 65.77066 5592.562988 66.205032 4977.138672 74.915497 4548.420898 82.053047 5530.314941 83.060959 481310.28125 83.065308 7506.609375 83.081444 7882.538574 83.086021 98712.273438 86.547897 5494.450195 92.549606 10121.401367 92.554459 7798.121094 95.060806 607361.375 95.065941 13567.734375 96.120956 5000.213867 98.096687 5181.443359 99.120667 5874.231934 100.112244 22712.953125 106.049187 10076.709961 112.087173 1029563.6875 112.104439 8992.171875 112.112312 314907.5625 135.027679 16957.783203 135.043961 7979.69043 148.095642 13958.605469 148.111969 144610.640625 192.149323 46204.582031 192.166214 5349.638672 194.087738 13574.938477 194.099274 21249.859375 194.116821 432510.5 194.14064 164199.71875 194.148148 198266.34375 194.165054 8853771.0 194.186966 43892.628906 194.234116 10887.040039 END IONS BEGIN IONS TITLE=CCMSLIB00016347746 PEPMASS=257.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC1CCCCC1 INCHI=InChI=1S/C12H24N4O2/c13-10(11(17)18)7-4-8-15-12(14)16-9-5-2-1-3-6-9/h9-10H,1-8,13H2,(H,17,18)(H3,14,15,16) INCHIAUX=SMYVVLYNFJKYBH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347746 SCANS=4719 55.053169 233927.84375 55.055561 367647.6875 60.053471 169098.859375 60.056499 3164465.75 64.298286 255401.0625 70.062653 178885.984375 70.065842 8143277.0 70.147713 108335.96875 72.0774 132075.296875 72.08149 5350233.0 77.327423 123397.46875 83.086128 1299863.875 92.552612 558195.3125 97.076477 2005895.5 98.060379 587136.125 100.112457 556075.375 112.087173 12819004.0 113.071167 935809.5 114.102821 21231018.0 115.086693 1703476.0 116.070808 15618269.0 128.081818 149545.75 130.097488 11803005.0 140.081848 673650.5625 141.066101 259154.171875 152.14325 1937796.625 154.158859 18843710.0 158.092255 21580124.0 167.24498 151054.828125 175.119095 482455.46875 175.419037 125378.15625 179.154068 225040.53125 180.137985 1063907.0 194.022095 1281626.25 194.165436 340072.75 196.18042 421598.34375 197.16478 2526726.75 198.11116 321887.09375 198.148682 52908840.0 211.191437 5101239.0 213.207123 1653860.25 215.174637 146221.171875 239.149887 167976.03125 239.18631 7320957.5 240.170593 1485115.0 250.319168 127153.539062 257.139862 654758.875 257.196808 116462632.0 257.253571 712931.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347747 PEPMASS=279.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC1CCCCC1 INCHI=InChI=1S/C12H24N4O2/c13-10(11(17)18)7-4-8-15-12(14)16-9-5-2-1-3-6-9/h9-10H,1-8,13H2,(H,17,18)(H3,14,15,16) INCHIAUX=SMYVVLYNFJKYBH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347747 SCANS=4720 53.018841 13783.197266 53.02187 15432.462891 55.493061 15735.603516 59.755531 18683.736328 74.983307 17185.216797 75.079781 17674.71875 82.037743 17743.644531 92.047523 22904.455078 92.548927 47632.195312 92.554802 33426.574219 100.707443 16456.904297 121.025993 25400.070312 137.068375 26914.800781 138.052429 324074.84375 139.000107 112713.320312 149.558685 16379.984375 150.063919 81087.1875 152.079315 130181.945312 152.143036 48618.734375 162.063614 4289481.5 163.047745 86964.398438 168.891205 17353.789062 173.733002 18308.996094 174.125259 269299.625 178.083405 41924.476562 179.090714 55688.019531 180.074158 3484868.5 181.804382 21429.951172 192.135315 31908.166016 193.167252 32222.09375 196.405014 21306.636719 197.100494 25480.548828 201.135864 37897.648438 202.119507 44959.515625 210.487961 22062.957031 219.146545 1917777.625 220.130569 4476831.5 232.931641 21632.802734 233.172577 97755.273438 235.188675 42766.1875 237.158463 120989.273438 238.104767 743458.0625 238.128845 44774.570312 243.159256 22349.398438 244.14209 56538.507812 261.168274 5245284.5 262.15271 199296.703125 279.178802 10163088.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347748 PEPMASS=257.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N4O2/c13-12(14)15-8-4-7-10(11(17)18)16-9-5-2-1-3-6-9/h9-10,16H,1-8H2,(H,17,18)(H4,13,14,15) INCHIAUX=RCSJSGIGJLIFRB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347748 SCANS=4721 55.053169 233927.84375 55.055561 367647.6875 60.053471 169098.859375 60.056499 3164465.75 64.298286 255401.0625 70.062653 178885.984375 70.065842 8143277.0 70.147713 108335.96875 72.0774 132075.296875 72.08149 5350233.0 77.327423 123397.46875 83.086128 1299863.875 92.552612 558195.3125 97.076477 2005895.5 98.060379 587136.125 100.112457 556075.375 112.087173 12819004.0 113.071167 935809.5 114.102821 21231018.0 115.086693 1703476.0 116.070808 15618269.0 128.081818 149545.75 130.097488 11803005.0 140.081848 673650.5625 141.066101 259154.171875 152.14325 1937796.625 154.158859 18843710.0 158.092255 21580124.0 167.24498 151054.828125 175.119095 482455.46875 175.419037 125378.15625 179.154068 225040.53125 180.137985 1063907.0 194.022095 1281626.25 194.165436 340072.75 196.18042 421598.34375 197.16478 2526726.75 198.11116 321887.09375 198.148682 52908840.0 211.191437 5101239.0 213.207123 1653860.25 215.174637 146221.171875 239.149887 167976.03125 239.18631 7320957.5 240.170593 1485115.0 250.319168 127153.539062 257.139862 654758.875 257.196808 116462632.0 257.253571 712931.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016347749 PEPMASS=279.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N4O2/c13-12(14)15-8-4-7-10(11(17)18)16-9-5-2-1-3-6-9/h9-10,16H,1-8H2,(H,17,18)(H4,13,14,15) INCHIAUX=RCSJSGIGJLIFRB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347749 SCANS=4722 53.018841 13783.197266 53.02187 15432.462891 55.493061 15735.603516 59.755531 18683.736328 74.983307 17185.216797 75.079781 17674.71875 82.037743 17743.644531 92.047523 22904.455078 92.548927 47632.195312 92.554802 33426.574219 100.707443 16456.904297 121.025993 25400.070312 137.068375 26914.800781 138.052429 324074.84375 139.000107 112713.320312 149.558685 16379.984375 150.063919 81087.1875 152.079315 130181.945312 152.143036 48618.734375 162.063614 4289481.5 163.047745 86964.398438 168.891205 17353.789062 173.733002 18308.996094 174.125259 269299.625 178.083405 41924.476562 179.090714 55688.019531 180.074158 3484868.5 181.804382 21429.951172 192.135315 31908.166016 193.167252 32222.09375 196.405014 21306.636719 197.100494 25480.548828 201.135864 37897.648438 202.119507 44959.515625 210.487961 22062.957031 219.146545 1917777.625 220.130569 4476831.5 232.931641 21632.802734 233.172577 97755.273438 235.188675 42766.1875 237.158463 120989.273438 238.104767 743458.0625 238.128845 44774.570312 243.159256 22349.398438 244.14209 56538.507812 261.168274 5245284.5 262.15271 199296.703125 279.178802 10163088.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347750 PEPMASS=215.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H18N2O3/c11-9(13)6-8(10(14)15)12-7-4-2-1-3-5-7/h7-8,12H,1-6H2,(H2,11,13)(H,14,15) INCHIAUX=WTYLXBMYAINXRS-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347750 SCANS=4723 50.805382 2584.079834 53.784019 3918.92041 55.055012 16455.964844 56.246231 2624.539795 60.0453 6603.052734 65.55925 3030.418945 70.02961 4313.599121 71.909607 2749.093994 71.982819 58191.113281 74.024384 142187.78125 83.081848 2928.14917 83.08609 140971.6875 83.091141 5175.266113 84.045227 3381.826416 85.019043 101176.90625 87.055862 271581.59375 87.060013 5508.23584 88.039787 34967.886719 90.977127 15984.96875 92.550438 7572.951172 92.555847 3702.109619 114.648941 2990.712891 116.03447 66200.835938 130.049942 29732.009766 133.06076 862550.9375 152.107208 5313.524902 156.101822 1287285.375 156.12825 9716.347656 169.118698 5993.330566 169.133392 165087.25 170.117538 6236.506836 185.055405 2982.43335 198.112381 54523.324219 215.083801 5337.288574 215.096344 12854.763672 215.13887 1945251.375 215.171875 7444.875977 215.182144 15266.376953 215.255905 4333.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016347751 PEPMASS=237.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H18N2O3/c11-9(13)6-8(10(14)15)12-7-4-2-1-3-5-7/h7-8,12H,1-6H2,(H2,11,13)(H,14,15) INCHIAUX=WTYLXBMYAINXRS-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347751 SCANS=4724 53.259369 4115.396973 56.771709 4409.520996 75.11718 4407.904785 78.028923 5290.8125 92.552681 14557.1875 110.021713 17624.992188 120.937637 4771.193848 120.989723 35714.828125 122.093979 6862.628418 132.678909 4989.324219 134.093857 192863.625 138.016052 741787.125 145.345901 5277.746582 148.109497 39423.523438 152.104645 12228.772461 154.193237 5405.789062 155.042679 11386.383789 178.083664 2159050.75 192.099396 16709.794922 193.130966 43226.042969 196.094009 13172.356445 202.083237 37225.640625 219.110443 32878.214844 220.093964 7461.831055 237.120605 2309288.0 237.170029 20229.314453 END IONS BEGIN IONS TITLE=CCMSLIB00016347752 PEPMASS=216.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H17NO4/c12-9(13)6-8(10(14)15)11-7-4-2-1-3-5-7/h7-8,11H,1-6H2,(H,12,13)(H,14,15) INCHIAUX=ZFYIQPIHXRFFCZ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347752 SCANS=4725 55.055099 29331.125 69.070717 9681.138672 71.982803 29662.880859 72.077347 5427.723633 72.081497 190878.890625 74.020393 6243.088379 74.024384 85232.890625 78.672546 3089.662109 81.94249 2821.94751 83.086143 183835.484375 84.045013 40215.175781 85.019081 22204.138672 86.015373 27199.855469 88.039871 260168.421875 90.977188 9173.518555 92.553848 9847.804688 99.870003 2909.38916 102.055359 50033.0625 102.830093 2886.428223 106.144447 3258.642334 109.51963 3298.043701 116.034447 299223.9375 116.071243 2912.671875 118.086449 535821.25 122.582497 3026.682129 129.10228 887058.875 130.049881 132776.359375 130.05954 6529.322754 134.044754 908140.625 134.797714 2948.411621 148.060364 107539.539062 156.101944 51685.921875 157.096939 93143.96875 157.109512 3916.411865 170.117249 44328.488281 174.043747 3320.432617 175.107605 475652.71875 211.8862 2721.120361 213.702164 3032.464844 213.73288 3298.925293 216.122849 1236135.125 216.165451 3998.200439 216.176773 5695.965332 216.194458 8010.118652 216.232468 4804.687012 217.823151 3048.748779 218.545609 3490.761475 END IONS BEGIN IONS TITLE=CCMSLIB00016347753 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-6-9(11(15)16)12-8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=YDVOECWBFXRWPQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347753 SCANS=4726 55.055119 32502.628906 57.533661 7824.94043 70.065872 5561.15918 71.06897 2765.515869 71.982788 5632.727051 76.625038 2510.010254 78.324493 2412.391113 83.082283 6308.058594 83.086121 294319.3125 84.034309 3599.574951 84.044991 342804.1875 85.018921 5301.520508 85.028862 6867.235352 86.015419 6328.208008 92.548126 3343.893555 92.553543 8270.866211 102.055344 433085.90625 130.049881 1249771.125 130.086578 12322.923828 130.178406 2974.139648 131.033798 18073.925781 131.05304 4642.516602 131.089508 7784.054199 148.03569 9510.727539 148.041595 5082.327637 148.060287 1340135.625 148.084671 8660.357422 148.11235 3041.289307 171.076782 4279.981934 180.156769 6946.449707 184.116577 5157.301758 184.133179 116405.28125 184.149536 3284.955566 185.259323 3390.473145 212.127991 3622.341797 213.166656 22249.701172 230.077179 8372.854492 230.09082 22940.052734 230.10051 14335.204102 230.138443 3240852.0 230.176697 15316.828125 230.187805 30985.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016347754 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-6-9(11(15)16)12-8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=YDVOECWBFXRWPQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347754 SCANS=4727 53.6315 3079.005859 55.052662 6461.134766 55.05513 80701.851562 56.01403 3430.773193 57.280869 2967.414062 57.533852 7008.186035 58.066078 5381.137207 58.995892 3514.549316 60.045181 27608.509766 67.552673 3750.812256 70.029488 7884.772461 70.24559 4212.904297 83.078911 6974.183105 83.080551 4339.495117 83.086143 443625.71875 84.044937 21734.123047 85.09346 5712.438477 85.778908 3769.289307 86.097107 6774.561035 88.022118 23206.261719 88.039864 599378.5 92.552338 8819.791016 100.112328 6385.43457 102.041344 14698.126953 102.055359 2327100.0 102.066353 9631.883789 102.069382 17561.044922 102.073563 6067.983887 111.259064 4492.487793 116.034081 6397.65625 116.071136 4634.11084 118.068741 91771.304688 120.011833 10616.123047 122.581467 4539.672363 130.049866 95390.648438 130.086151 4821.494141 131.089264 5774.185059 132.101746 6638.978027 144.065292 66881.609375 146.063324 134675.265625 146.117508 6449.790039 148.043549 140600.078125 148.060303 2566609.5 148.084595 18601.080078 148.10733 5530.304688 162.076111 28646.355469 168.020081 10110.790039 169.096939 47317.988281 170.064911 4561.376465 170.117355 460671.90625 171.121185 8885.956055 174.123795 19001.353516 184.205765 9339.375 185.092041 9801.697266 212.139465 14436.422852 213.167557 10888.916992 230.090042 23591.425781 230.121368 145988.546875 230.13855 3581171.5 230.186783 26283.353516 230.212067 24336.279297 230.248108 16163.56543 END IONS BEGIN IONS TITLE=CCMSLIB00016347755 PEPMASS=252.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-6-9(11(15)16)12-8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=YDVOECWBFXRWPQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347755 SCANS=4728 52.76273 2095.51001 63.029591 3035.496582 71.982841 121866.03125 85.019096 85279.226562 85.024239 3968.940918 86.007874 4020.104248 86.010773 2129.150146 86.015457 190963.078125 92.549568 2874.171875 110.071739 10851.770508 118.47966 2075.049316 152.03241 6705.753906 153.015442 20033.566406 170.092316 9364.400391 190.120438 2771.803223 192.149078 17128.779297 206.115082 38612.15625 210.050079 125780.585938 211.053421 499495.40625 211.107742 3127.824707 234.109848 467378.09375 239.507843 2403.533691 252.1203 1259929.5 252.171661 31435.113281 263.747559 2307.147461 270.132446 4613.377441 272.638885 2274.950684 END IONS BEGIN IONS TITLE=CCMSLIB00016347756 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-6-9(11(15)16)12-8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=YDVOECWBFXRWPQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347756 SCANS=4729 53.098728 1537.947754 61.94474 2062.453369 66.125801 1868.209473 67.092163 1977.277344 73.939552 2139.916016 80.854172 2123.269775 83.060753 8101.014648 83.077957 7274.967285 84.081161 3356.624023 92.549469 3244.998535 92.554558 2475.557861 107.060654 11486.84668 108.07251 2580.717773 111.092491 1973.447632 111.109032 3498.039062 116.070587 2985.08374 124.068237 9720.375977 124.087051 1658897.625 124.106087 10553.773438 132.080612 6878.842285 144.080887 3900.311768 148.086823 72515.109375 158.213943 2452.788086 165.077057 3504.993896 165.113373 55861.570312 187.13501 2469.984131 188.071091 5570.898926 189.11319 34335.609375 206.118317 5132.077148 206.139679 40004.511719 230.139328 10200.040039 245.146362 4323.952637 247.062088 2098.200928 247.119934 5229.854004 247.166824 78153.546875 247.195679 3010.387451 247.203979 3126.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016347757 PEPMASS=229.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H20N2O3/c12-10(14)7-6-9(11(15)16)13-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H2,12,14)(H,15,16) INCHIAUX=WYGIHZGZILFETQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347757 SCANS=4730 50.292259 14482.853516 55.054901 102596.796875 57.287819 25624.736328 60.0452 58781.003906 69.14991 19112.802734 83.086098 587338.0 83.091103 31190.408203 84.044327 22548.121094 87.050537 31191.255859 87.055832 687590.5625 88.039833 1718367.375 92.552933 70668.101562 97.091919 18385.742188 98.096718 33560.515625 102.055328 2311181.75 102.060493 34349.113281 102.062538 34427.597656 113.023323 54566.789062 127.197571 20654.234375 130.049881 907068.875 130.086273 73221.578125 137.917511 23085.470703 144.065323 138922.25 144.080673 71293.789062 147.076263 3128374.0 148.060318 148953.46875 151.609726 24951.263672 152.106857 35241.777344 154.133163 23504.675781 164.330765 22718.341797 169.119019 29148.525391 169.133408 809328.0625 170.053345 31847.015625 170.069336 30128.460938 170.117355 15085928.0 170.147766 100729.695312 184.133698 31241.980469 212.12764 202947.53125 212.164352 52546.324219 229.107224 87774.617188 229.116257 52563.929688 229.154404 12229306.0 229.191406 148587.875 229.199081 43820.019531 229.215759 60049.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016347758 PEPMASS=229.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H20N2O3/c12-10(14)7-6-9(11(15)16)13-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H2,12,14)(H,15,16) INCHIAUX=WYGIHZGZILFETQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347758 SCANS=4731 52.136669 2211.894775 54.044449 2472.603027 55.054989 13755.492188 56.050522 3293.294922 57.287682 9413.827148 57.290352 3111.597656 70.065887 33309.605469 83.08197 2689.79248 83.086166 126101.570312 84.044998 289429.4375 85.02903 7038.173828 87.062737 2614.953857 92.55162 5908.856934 93.189651 2735.57373 100.056732 3568.012695 100.112534 38118.449219 101.071342 96825.539062 102.055489 32588.609375 104.188049 2453.950195 105.963158 2886.63501 110.821381 3464.413086 112.039436 4235.893066 130.012222 3861.293701 130.029617 16738.828125 130.049957 2879373.75 130.070297 16550.080078 130.076492 5765.561523 130.086243 139779.984375 130.095718 5652.435059 138.127792 7719.126953 147.066788 8271.429688 147.076324 355608.3125 148.060822 5330.283203 156.101852 4571.487305 163.057831 3064.02832 166.108185 3473.560547 166.122559 110133.140625 170.117508 9548.092773 171.075821 4822.241211 179.154297 12068.601562 183.149139 516680.9375 183.166412 7410.786133 184.132889 4116.757324 194.104034 3520.343994 211.179901 6123.730469 212.128006 284680.75 212.162216 48882.613281 229.066071 5279.255371 229.093719 8285.201172 229.107468 25104.746094 229.116592 19759.224609 229.154556 3501790.0 229.191345 121894.46875 229.270172 5147.466309 END IONS BEGIN IONS TITLE=CCMSLIB00016347759 PEPMASS=251.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H20N2O3/c12-10(14)7-6-9(11(15)16)13-8-4-2-1-3-5-8/h8-9,13H,1-7H2,(H2,12,14)(H,15,16) INCHIAUX=WYGIHZGZILFETQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347759 SCANS=4732 53.86776 3826.344238 62.78307 9251.095703 69.722252 4099.70752 74.595703 5263.464355 77.052971 4179.496094 83.092949 4959.854492 86.539772 5076.29248 92.551247 11678.801758 95.644402 4542.515625 124.029953 4137.10791 124.036926 242246.84375 124.046082 9008.142578 151.047562 50030.050781 152.019333 8523.464844 152.031693 209482.9375 169.058075 14938.074219 180.018097 5379.440918 189.135666 6825.103027 190.120941 5493.960938 191.103943 9173.588867 204.987091 9639.68457 205.13118 22311.164062 206.11499 38461.066406 207.146729 47086.511719 233.125732 1462451.375 234.08519 10751.058594 234.109711 469908.09375 251.08165 27900.910156 251.09433 19184.951172 251.1362 4166332.75 251.190842 25542.822266 252.120529 31060.675781 269.147827 5912.885742 END IONS BEGIN IONS TITLE=CCMSLIB00016347760 PEPMASS=158.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC1CCCCC1 INCHI=InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11) INCHIAUX=OQMYZVWIXPPDDE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347760 SCANS=4733 50.558571 1217.958496 54.190109 1380.018066 55.055119 10286.727539 57.070709 4020.441162 57.749119 1504.677002 57.850029 1447.824951 58.06588 3755.193604 59.607601 1676.404419 62.38805 1533.891357 69.406403 1563.568726 70.065819 3066.468018 76.040024 152931.921875 76.046349 2609.52124 83.086151 114862.398438 83.090286 1055.081543 83.093513 2242.900879 90.055473 3889.791016 92.549759 3851.808105 99.080544 2207.486572 101.386421 1715.765625 102.091743 52473.714844 102.096901 1097.109253 112.075729 4055.944336 112.112289 13581.124023 116.107071 1945.765869 118.014076 1594.984253 130.122879 3752.270264 158.097229 4506.858887 158.101532 2411.133789 158.117523 242832.171875 158.15387 302988.34375 158.190018 57827.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016347761 PEPMASS=158.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC1CCCCC1 INCHI=InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11) INCHIAUX=OQMYZVWIXPPDDE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1115 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347761 SCANS=4734 55.055119 293531.0625 55.477699 13496.799805 58.683361 18415.513672 60.28009 16215.825195 66.701263 14376.157227 69.070633 51847.847656 70.065857 198580.8125 76.040001 3395108.75 83.086121 2538666.75 90.055511 169118.671875 92.550583 52143.890625 94.732407 16845.970703 102.091553 20617.619141 106.166512 16766.041016 111.900917 17535.505859 112.112343 4172058.0 114.206848 16806.541016 116.070992 159514.859375 124.578651 16996.347656 135.755493 18402.388672 142.290878 15493.958008 158.090729 66392.21875 158.09642 56121.183594 158.117432 11336179.0 158.153534 145658.96875 158.189987 30747.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347762 PEPMASS=180.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC1CCCCC1 INCHI=InChI=1S/C8H15NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h7,9H,1-6H2,(H,10,11) INCHIAUX=OQMYZVWIXPPDDE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347762 SCANS=4735 52.989971 1909.858398 66.543427 1765.206421 67.576561 1988.391602 72.293037 2025.853516 73.756493 1877.111328 78.08387 2187.174316 78.543617 2380.013672 83.060944 2421.70459 92.549179 4491.081055 92.554176 5096.841309 95.060913 3366.555908 97.011909 2235.967041 98.097359 2748.008789 103.05471 4090.012207 105.069656 2888.603027 107.049858 2623.283447 112.087486 3541.295898 119.073486 3380.418701 120.081413 3632.586182 121.065018 5187.111328 130.086487 2731.743408 131.049377 10579.459961 134.096375 336173.78125 135.027557 3732.402832 149.060089 2749.758789 162.090866 3834.794678 176.36467 2366.020996 180.099518 862261.25 180.133392 4072.988525 180.149628 51947.808594 198.110214 3881.537354 END IONS BEGIN IONS TITLE=CCMSLIB00016347763 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)15-11(16)8-14-10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=FCWDGFDBCMFCQS-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347763 SCANS=4736 55.055061 1816564.875 64.29554 532101.6875 72.077469 460257.65625 72.081497 10405963.0 83.081841 206279.5625 83.086121 10258762.0 83.091133 483871.03125 88.483589 239117.1875 89.520012 255093.265625 92.551941 616823.9375 98.811996 247841.75 112.096291 688633.6875 112.112373 123611496.0 112.124748 621915.125 112.128548 866766.5625 118.086456 50183228.0 119.268021 291813.59375 121.925507 309711.21875 129.076706 374327.25 129.102295 110295520.0 157.097076 17955102.0 166.233978 282708.96875 175.10762 82325600.0 211.180374 3976461.75 257.129211 1542130.25 257.185669 269041664.0 257.229187 1695385.0 257.241486 1682776.125 268.766388 363819.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347764 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)15-11(16)8-14-10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=FCWDGFDBCMFCQS-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347764 SCANS=4737 50.36412 50274.363281 55.05508 506899.34375 64.295593 113296.609375 70.065666 88242.046875 72.077362 99072.710938 72.081467 2594118.5 72.084503 48819.550781 72.421913 53111.828125 83.086113 2492330.75 83.091072 114676.273438 92.551979 202147.453125 99.066856 54855.300781 112.11232 26346778.0 112.118362 433707.375 112.124702 169114.71875 112.128014 147123.65625 118.086403 10263129.0 129.102234 24620754.0 129.122116 204487.15625 157.097 3658301.75 158.117905 109845.960938 175.107529 16652819.0 198.149261 77437.75 211.180466 782289.875 257.128418 302023.34375 257.185516 54139372.0 257.206543 841432.5 257.228668 339494.0 257.241913 369239.59375 257.289795 124615.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347765 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)15-11(16)8-14-10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=FCWDGFDBCMFCQS-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347765 SCANS=4738 55.055119 6213906.0 64.295372 1151587.875 65.718872 517962.5 72.081497 27979608.0 74.102386 569264.875 83.086143 24208008.0 83.937332 648207.9375 87.813843 672307.9375 89.88604 558771.1875 92.552597 1177206.375 100.025681 729792.3125 112.096313 1508059.75 112.112373 271573888.0 118.086456 113313792.0 129.076401 872913.5625 129.10228 249202880.0 129.122177 2051354.25 155.79808 603281.1875 157.097107 36481572.0 161.886993 630481.5625 175.107605 165216096.0 185.309296 643877.875 211.180649 7592194.0 257.128876 2970644.0 257.185638 498481760.0 257.228912 2391881.0 257.242004 3423799.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347766 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)15-11(16)8-14-10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=FCWDGFDBCMFCQS-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347766 SCANS=4739 54.105068 204373.125 55.055061 1591797.625 55.580631 293100.46875 64.295532 612059.1875 66.903343 251146.203125 69.642807 245789.546875 72.081482 8301713.0 75.005302 285481.34375 82.93782 255393.09375 83.08194 223184.390625 83.086113 8318533.5 83.091133 451067.65625 90.271248 237485.921875 90.636276 264141.9375 92.54924 645667.75 92.554703 564586.375 112.096367 485178.21875 112.11235 102841800.0 112.118317 1667999.125 112.128082 533365.9375 118.086433 39446928.0 119.074898 282788.1875 129.102264 89220520.0 157.086609 250954.03125 157.09697 14903894.0 175.10759 71166368.0 182.515762 289955.875 190.963989 289549.96875 211.180161 4316521.0 213.957077 279138.0 257.128876 1359336.75 257.185577 232697984.0 257.228729 1513033.875 257.241791 1523845.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347767 PEPMASS=279.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)15-11(16)8-14-10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=FCWDGFDBCMFCQS-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347767 SCANS=4740 62.55719 13370.233398 63.58107 13678.458008 64.198151 11541.967773 69.791153 24246.056641 74.687401 13384.645508 82.066673 13812.130859 85.052223 17035.833984 88.78447 14573.862305 89.198311 14857.041992 92.549553 27340.300781 92.554619 15430.107422 112.112289 35898.605469 126.756439 13170.341797 131.394012 15616.746094 134.094299 26157.167969 135.101288 13378.246094 140.068054 1038098.625 150.052704 16975.898438 180.099289 1610721.0 197.089569 26531.5 216.762909 13531.196289 250.506393 16340.226562 279.068024 20256.894531 279.104187 66032.109375 279.167542 8350684.5 279.217896 43802.003906 279.230988 54735.671875 297.177338 26984.623047 END IONS BEGIN IONS TITLE=CCMSLIB00016347768 PEPMASS=279.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-9(2)12(13(17)18)15-11(16)8-14-10-6-4-3-5-7-10/h9-10,12,14H,3-8H2,1-2H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=FCWDGFDBCMFCQS-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347768 SCANS=4741 52.89312 1832.213745 56.560551 2083.531738 59.865559 2359.371094 60.39529 2369.076904 68.17318 2313.52124 69.791206 4304.898926 76.107224 2337.556885 78.024963 2311.938721 91.082642 2873.553223 92.550293 8270.886719 102.037872 2910.615479 102.401848 2371.128418 112.112183 12450.797852 119.048462 2380.372803 134.094849 5168.494141 136.075348 9845.847656 137.058823 4263.063965 137.079147 7290.787598 138.06282 3747.379639 138.651474 2641.156982 140.068115 248321.203125 150.052887 5228.437012 152.143265 7561.395996 179.070328 8087.411621 180.073471 13759.741211 180.09938 403977.5625 197.102005 3776.560303 197.16478 13865.524414 199.333664 2404.507324 219.155472 3255.371338 240.099411 25376.439453 262.155182 3148.380371 279.103088 13550.922852 279.116455 7033.604004 279.167633 1821739.375 279.244354 30148.722656 297.178467 7292.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016347769 PEPMASS=238.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC1CCCCC1 INCHI=InChI=1S/C12H19N3O2/c16-12(17)11(6-10-7-13-8-14-10)15-9-4-2-1-3-5-9/h7-9,11,15H,1-6H2,(H,13,14)(H,16,17) INCHIAUX=DDBZFABDTXIASY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347769 SCANS=4742 53.01757 1623.156128 53.2687 1730.684814 55.208241 1703.536865 56.434021 1459.467651 56.81287 1584.09375 58.736881 1504.63623 74.070641 1865.265869 83.06073 4684.273438 110.071548 50873.816406 121.064888 2566.829102 155.973755 4754.552246 156.101654 3798.521973 158.153839 4459.188965 160.180023 4913.186035 165.053986 2933.036133 170.092148 34591.0 173.984573 3349.268311 178.133698 156976.578125 192.149277 5357.249023 211.172684 3044.333008 226.691711 2023.839722 238.154831 198016.828125 238.182632 3003.723145 238.18866 2403.631836 238.226883 4159.219238 END IONS BEGIN IONS TITLE=CCMSLIB00016347770 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC1CCCCC1 INCHI=InChI=1S/C12H19N3O2/c16-12(17)11(6-10-7-13-8-14-10)15-9-4-2-1-3-5-9/h7-9,11,15H,1-6H2,(H,13,14)(H,16,17) INCHIAUX=DDBZFABDTXIASY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347770 SCANS=4743 51.407139 5877.413574 55.054932 47673.941406 57.057739 6365.000488 57.070789 11386.411133 59.537689 18726.796875 65.584023 7212.831055 68.966141 7205.072754 74.096977 23721.90625 82.049217 13348.586914 82.053673 29373.6875 83.060966 403906.6875 83.066017 16619.820312 83.086113 218352.296875 83.091133 11662.788086 90.632591 6730.583496 92.554749 15035.111328 93.045174 28547.287109 95.051376 10590.507812 95.060837 416227.6875 95.066063 6925.833984 100.112419 17993.486328 110.055733 14796.769531 110.071564 2908239.75 110.077301 56435.515625 111.054771 18320.261719 112.087189 418266.3125 112.093536 5161.498047 112.112312 140617.28125 118.736717 7991.785645 119.049339 99623.9375 120.281883 8185.441895 121.064438 8787.140625 123.04422 201423.65625 123.05307 8640.75 136.075623 647985.375 138.066025 38101.40625 139.050507 22626.779297 147.043991 163455.796875 156.050552 15440.62207 156.076675 2715263.75 156.102921 43428.878906 158.117798 36097.226562 165.054489 941837.4375 178.133377 9693.458984 182.081024 303041.125 182.096954 12901.942383 192.10289 23330.726562 192.113022 46797.761719 192.149536 6995579.5 192.178833 28429.177734 192.185852 50852.179688 192.216736 9688.109375 192.425583 8740.429688 194.165131 596056.125 197.089447 24389.091797 201.220459 8066.95459 209.560211 8551.19043 220.144485 77153.1875 221.985718 7169.280762 230.6474 7585.878418 238.092957 18442.0 238.103714 119310.484375 238.155136 10368311.0 238.220215 23320.125 238.248718 13235.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016347771 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC1CCCCC1 INCHI=InChI=1S/C12H19N3O2/c16-12(17)11(6-10-7-13-8-14-10)15-9-4-2-1-3-5-9/h7-9,11,15H,1-6H2,(H,13,14)(H,16,17) INCHIAUX=DDBZFABDTXIASY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347771 SCANS=4744 50.66814 72869.765625 54.194679 72380.46875 55.053108 94935.429688 55.055382 322184.84375 59.537788 168309.796875 63.113682 87327.71875 66.969803 78336.117188 69.595062 74608.664062 75.503273 78672.703125 77.669228 78987.320312 82.053558 212768.71875 83.060982 2325915.25 83.086082 1315227.125 83.090973 104567.84375 87.671982 86384.234375 92.552628 287374.46875 93.045212 145541.453125 95.054962 169998.421875 95.06086 2747372.5 98.021606 120795.21875 110.071602 19749992.0 112.087227 2868340.75 112.112343 852158.3125 138.065979 252443.8125 139.050278 91008.460938 148.466583 85349.984375 156.076752 18638510.0 156.097946 125424.054688 156.102814 203433.578125 192.102524 177843.984375 192.149399 49728736.0 192.178452 270187.09375 192.18573 354749.53125 194.165115 3880109.25 197.071426 171298.859375 197.089661 3451292.0 202.031754 86439.085938 220.143616 505734.21875 234.337891 96090.085938 238.104691 616572.3125 238.114456 410256.78125 238.154785 78579216.0 238.193192 410031.625 238.205215 589449.625 239.424225 119396.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016347772 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC1CCCCC1 INCHI=InChI=1S/C12H19N3O2/c16-12(17)11(6-10-7-13-8-14-10)15-9-4-2-1-3-5-9/h7-9,11,15H,1-6H2,(H,13,14)(H,16,17) INCHIAUX=DDBZFABDTXIASY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347772 SCANS=4745 51.485161 3064.954834 54.220661 3303.579102 54.932598 3488.869873 55.05545 16294.855469 56.38842 3354.489258 59.537991 8155.779297 81.045807 4727.991211 82.053322 9677.806641 83.05629 6193.042969 83.06105 116815.710938 83.086067 64451.210938 83.090424 5372.545898 88.267632 4022.984131 90.042831 4423.691895 92.552612 20250.416016 93.045197 10226.755859 95.060867 122409.351562 100.112068 4334.773926 110.071609 878085.875 110.087372 6241.507812 112.08725 139051.90625 112.112419 34453.632812 121.065521 5053.384766 138.065689 9177.583984 139.049805 6622.262207 156.076752 882424.4375 156.102722 17665.523438 192.102707 6345.520996 192.149429 2245668.75 194.147461 8706.117188 194.165283 175664.59375 220.144043 17485.966797 238.091263 7658.432129 238.104263 22417.703125 238.154831 3673238.25 238.193314 19179.925781 238.205292 25005.560547 238.218109 7648.974121 238.248215 5607.911621 END IONS BEGIN IONS TITLE=CCMSLIB00016347773 PEPMASS=260.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC1CCCCC1 INCHI=InChI=1S/C12H19N3O2/c16-12(17)11(6-10-7-13-8-14-10)15-9-4-2-1-3-5-9/h7-9,11,15H,1-6H2,(H,13,14)(H,16,17) INCHIAUX=DDBZFABDTXIASY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347773 SCANS=4746 58.551922 1589.217529 61.071529 1596.468506 63.576149 1770.670654 65.476868 1871.961304 91.054893 1784.749756 92.551567 11621.077148 113.371262 1915.970581 117.042686 4650.727539 124.281723 2243.487793 132.053192 23242.890625 132.080582 3881.914795 133.037277 13534.695312 133.061005 7131.248535 134.094406 2721.484619 159.050049 3170.156982 178.008621 6017.711426 178.058838 5478.43457 178.083755 11445.399414 179.090698 4374.643066 197.100754 13895.451172 199.990265 4717.273926 214.006287 3194.974609 214.132812 3023.306885 216.147354 8251.474609 219.083206 18146.369141 242.1259 15659.43457 260.136719 324289.28125 260.238495 8548.793945 END IONS BEGIN IONS TITLE=CCMSLIB00016347774 PEPMASS=200.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC1CCCCC1 INCHI=InChI=1S/C10H17NOS/c12-10-9(6-7-13-10)11-8-4-2-1-3-5-8/h8-9,11H,1-7H2/t9-/m0/s1 INCHIAUX=XGBSIECHHWSUJM-VIFPVBQESA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347774 SCANS=4747 50.027081 301365.21875 55.05513 5162380.0 55.356251 334513.03125 56.050282 3445331.75 61.225231 293929.75 64.671463 267964.9375 66.123428 265499.28125 72.081352 865668.3125 73.011513 804889.875 83.086151 38656680.0 90.03775 112820264.0 92.550957 1011655.75 100.022079 898833.6875 101.005814 910331.125 118.032333 127776632.0 118.086304 974493.5 119.76416 316254.25 129.073532 1919873.75 140.075165 320745.46875 168.185455 315671.5625 172.115265 40967260.0 172.638794 348465.4375 200.072113 1056422.125 200.110245 154620528.0 200.162003 2869566.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347775 PEPMASS=200.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC1CCCCC1 INCHI=InChI=1S/C10H17NOS/c12-10-9(6-7-13-10)11-8-4-2-1-3-5-8/h8-9,11H,1-7H2/t9-/m0/s1 INCHIAUX=XGBSIECHHWSUJM-VIFPVBQESA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347775 SCANS=4748 50.026901 884950.375 50.547939 523002.40625 52.420849 525288.125 55.052639 1067382.25 55.05513 12527095.0 56.050381 6562061.5 56.93198 710608.75 72.081543 19783816.0 72.084641 486693.0 73.011337 2206958.5 83.086166 96140896.0 90.026161 1710407.625 90.037773 260704816.0 92.549477 1632737.25 92.554977 1293930.375 100.021942 1162934.125 101.005867 1517115.125 111.875717 707956.9375 118.01519 1768163.75 118.032356 316743424.0 118.049393 1537109.375 118.086449 28190122.0 118.094963 755752.25 129.073486 3545470.0 134.856049 668866.8125 154.158951 7949058.5 172.115326 105030864.0 182.099579 1115011.125 200.072052 2739963.5 200.110306 393183808.0 200.16423 67540056.0 200.183853 1459251.0 209.797913 805657.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347776 PEPMASS=200.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC1CCCCC1 INCHI=InChI=1S/C10H17NOS/c12-10-9(6-7-13-10)11-8-4-2-1-3-5-8/h8-9,11H,1-7H2/t9-/m0/s1 INCHIAUX=XGBSIECHHWSUJM-VIFPVBQESA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:993 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347776 SCANS=4749 50.040482 334583.65625 53.638371 179662.25 55.052631 348923.03125 55.055099 3212301.25 55.05759 289775.3125 56.050449 236465.125 67.220016 143074.28125 72.081497 36802812.0 72.092278 155363.765625 73.938957 150202.4375 83.082253 351279.34375 83.086121 19177604.0 90.037827 777726.5625 92.553551 490675.4375 97.068527 163703.78125 117.074127 340721.90625 118.03257 947878.8125 118.069763 222751.359375 118.073441 453938.6875 118.080193 1299094.625 118.086433 61428372.0 118.103897 446391.03125 124.080818 166888.140625 127.519173 143691.5 139.134384 202656.4375 154.158905 13662952.0 154.172363 180645.46875 172.115982 310028.75 185.872772 164224.984375 200.111786 1272829.25 200.164505 146319872.0 200.195312 559876.0625 200.203186 974737.5625 200.236237 240166.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016347777 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-3-9(2)11(12(14)15)13-10-7-5-4-6-8-10/h9-11,13H,3-8H2,1-2H3,(H,14,15)/t9-,11-/m0/s1 INCHIAUX=DTGJGNBLKGUVQN-ONGXEEELSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347777 SCANS=4750 52.6432 65628.398438 53.544189 266639.59375 55.052799 78752.03125 55.055111 2007531.375 56.05061 217488.15625 63.644642 69914.6875 66.127823 73381.945312 69.070717 688237.5 70.065804 308493.90625 83.086151 13430875.0 86.086243 269602.21875 86.097023 51842396.0 86.107971 360203.34375 86.120438 94023.335938 92.552582 256805.21875 99.57753 82191.617188 104.053329 1126729.875 116.07074 727437.8125 132.047974 1188299.125 132.101913 49749732.0 132.122787 302211.03125 168.174545 16280435.0 186.131577 90658.695312 214.125259 1994372.75 214.179932 120643712.0 214.222565 858083.625 214.24649 124008.53125 225.219666 86122.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016347778 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-3-9(2)11(12(14)15)13-10-7-5-4-6-8-10/h9-11,13H,3-8H2,1-2H3,(H,14,15)/t9-,11-/m0/s1 INCHIAUX=DTGJGNBLKGUVQN-ONGXEEELSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347778 SCANS=4751 53.227371 204263.875 53.544449 399675.03125 55.05508 3666232.5 55.05751 300760.09375 65.008751 310892.75 69.070557 1039909.1875 72.868843 279556.875 83.082314 540478.5625 83.086143 27191140.0 83.093536 392446.46875 86.086273 571605.8125 86.097023 96675328.0 92.55291 1244848.0 98.588539 314498.15625 103.639549 292620.6875 132.101898 87997576.0 136.965973 339547.46875 168.174561 31531980.0 214.136917 1264280.375 214.146744 873808.4375 214.179886 213526688.0 214.221848 1367227.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347779 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-9-5-4-8-11(12(15)16)14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=ADGOTOXAPXTRNP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347779 SCANS=4752 50.278351 4052.279297 53.040581 5913.840332 55.055309 11111.928711 57.296909 6064.872559 67.01564 4811.993164 70.062813 11815.666992 70.065872 798106.3125 72.081459 8037.920898 72.298431 4971.834473 72.337349 4239.702148 76.151939 4308.208496 82.065781 25262.152344 83.086082 79234.6875 84.081367 9486.099609 86.096512 5230.994629 88.076187 10655.304688 92.553047 22839.871094 98.097107 19553.306641 100.112511 107653.523438 105.849533 4928.525391 110.721107 4979.046387 114.102951 39050.109375 115.086853 50560.847656 130.049744 41640.144531 130.06601 24507.654297 130.070694 20698.478516 130.086258 3540879.25 130.106735 20600.714844 130.112 7633.61377 134.096954 5230.753906 144.10173 10554.19043 147.076294 7394.191895 147.123245 5299.509277 152.143356 129187.125 159.862701 5217.98584 162.127502 33945.511719 170.117188 9160.850586 170.140488 9155.516602 170.153595 70055.726562 179.154083 543898.875 179.170532 8768.773438 180.137909 10621.708008 183.14917 7096.5625 184.133102 14868.292969 197.164734 86956.109375 211.180298 293979.1875 212.123093 11912.591797 212.131348 14105.438477 212.16423 2283215.25 212.218353 9196.344727 229.100739 24754.755859 229.154068 82754.070312 229.190552 2782130.75 229.265854 7056.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016347780 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-9-5-4-8-11(12(15)16)14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=ADGOTOXAPXTRNP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347780 SCANS=4753 50.280159 3553.39624 55.055408 9995.791992 56.050621 6268.20459 57.29702 6849.687988 67.740623 5027.109375 81.499672 4696.428711 82.533821 4132.758301 83.086166 56342.691406 84.081398 561407.5 84.085442 6224.992676 86.096909 9641.427734 90.735817 4181.380371 90.971779 7959.05127 90.977219 139057.796875 92.552399 19018.943359 92.981453 64289.496094 100.112503 112131.40625 102.092079 7455.96875 112.075943 6156.50293 129.10257 22383.027344 130.086288 1220177.5 130.106247 7250.834473 138.241409 5750.892578 147.112823 35567.554688 158.964554 10841.244141 160.968002 23095.050781 161.03688 6939.954102 166.158722 14655.626953 179.153259 5710.493164 184.152771 7818.487305 184.16951 252642.8125 184.186722 7406.990234 193.169861 5920.269531 211.180099 29831.183594 212.164291 64368.25 229.143738 19244.361328 229.190887 3360537.75 229.22847 22559.359375 229.23793 27093.962891 229.265976 8195.387695 END IONS BEGIN IONS TITLE=CCMSLIB00016347781 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-9-5-4-8-11(12(15)16)14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=ADGOTOXAPXTRNP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347781 SCANS=4754 54.139858 1996.462524 55.054989 19543.150391 56.050571 3648.350342 57.29697 5461.916504 70.065857 53325.496094 83.082001 2346.580811 83.086121 126961.226562 84.044868 4157.557617 84.071022 3719.317871 84.081383 889364.875 85.065582 4823.756836 86.096947 8479.005859 90.977203 51684.058594 92.552811 3517.093994 92.981438 28610.089844 100.112556 74333.429688 100.11924 3559.498535 101.071426 2507.437988 101.107933 5403.355957 102.091957 12490.662109 112.075829 21278.109375 113.060432 2920.265381 129.092209 2896.463379 129.102249 107052.765625 129.112091 3291.79541 130.040375 3897.921875 130.04985 81738.046875 130.05983 5167.044922 130.065948 8546.557617 130.070663 7046.912109 130.086258 1390605.5 130.106277 8368.40625 142.411301 2403.688721 144.101547 3321.656006 147.076324 13371.645508 147.100906 2985.807129 147.112717 83474.242188 152.143234 5876.230469 158.964157 3598.03125 160.967987 9437.09082 162.049881 13939.735352 166.158844 55408.476562 168.175079 2671.683594 170.117401 8045.814453 176.142075 2706.915283 179.153778 23473.619141 183.149445 11742.161133 183.185425 45422.660156 184.169449 5066.838867 188.06871 3713.866699 193.170441 12197.008789 195.172043 2587.865723 197.164246 3880.514404 203.648666 2367.016113 211.180298 264970.0625 212.129578 11413.073242 212.164246 638688.875 229.154007 105525.015625 229.190796 2363792.75 229.228287 17448.796875 229.237808 17150.748047 229.266022 4294.422852 END IONS BEGIN IONS TITLE=CCMSLIB00016347782 PEPMASS=229.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-9-5-4-8-11(12(15)16)14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=ADGOTOXAPXTRNP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347782 SCANS=4755 51.30719 1936.386963 55.055309 4779.307129 70.062111 4786.09082 70.065903 78508.492188 82.065857 5936.052734 83.086128 24067.683594 84.044983 4767.203613 87.055923 6701.256836 88.039864 20582.796875 88.076286 4764.582031 92.552307 12352.420898 97.093536 2328.022949 98.096786 4481.555176 98.655434 1870.449463 100.112457 8834.311523 100.326073 1904.493774 102.055412 24966.916016 114.102913 9447.46582 115.086441 7227.843262 115.094482 2331.911377 130.040314 4554.335449 130.049911 67105.34375 130.065475 3860.999512 130.086288 312294.09375 130.12236 2784.236084 147.076309 41498.777344 147.12352 3098.556396 148.059814 2309.336426 152.143433 26681.306641 161.789734 1995.9375 162.12738 7213.645508 167.129135 2068.020996 169.133636 12942.067383 170.100677 10933.576172 170.117386 169667.921875 170.153473 13629.320312 179.154144 80070.539062 183.149109 9139.811523 184.133667 3296.649414 197.164658 14354.855469 203.125732 2206.257812 211.18042 45886.390625 212.129379 9339.077148 212.164276 384751.5 229.130524 4744.312012 229.154419 220002.46875 229.19101 266308.1875 229.27124 9573.566406 230.756729 2220.897461 235.223083 2186.505127 END IONS BEGIN IONS TITLE=CCMSLIB00016347783 PEPMASS=251.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-9-5-4-8-11(12(15)16)14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=ADGOTOXAPXTRNP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347783 SCANS=4756 62.792091 26380.074219 63.770618 13116.866211 73.419678 12603.061523 78.024948 11954.199219 84.08149 12180.49707 92.550613 22268.839844 123.663422 14024.483398 152.068069 580811.6875 169.094696 49394.195312 205.167587 102499.109375 210.049927 39773.191406 233.161713 130215.695312 234.146271 95068.296875 243.26857 15061.355469 251.103058 36383.039062 251.118591 98088.507812 251.129593 93099.71875 251.172653 15304546.0 251.216049 90029.296875 251.226685 114384.460938 251.242706 38325.328125 251.289047 20347.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016347784 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=PVSCEBQLSKNNAT-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347784 SCANS=4757 50.278351 4052.279297 53.040581 5913.840332 55.055309 11111.928711 57.296909 6064.872559 67.01564 4811.993164 70.062813 11815.666992 70.065872 798106.3125 72.081459 8037.920898 72.298431 4971.834473 72.337349 4239.702148 76.151939 4308.208496 82.065781 25262.152344 83.086082 79234.6875 84.081367 9486.099609 86.096512 5230.994629 88.076187 10655.304688 92.553047 22839.871094 98.097107 19553.306641 100.112511 107653.523438 105.849533 4928.525391 110.721107 4979.046387 114.102951 39050.109375 115.086853 50560.847656 130.049744 41640.144531 130.06601 24507.654297 130.070694 20698.478516 130.086258 3540879.25 130.106735 20600.714844 130.112 7633.61377 134.096954 5230.753906 144.10173 10554.19043 147.076294 7394.191895 147.123245 5299.509277 152.143356 129187.125 159.862701 5217.98584 162.127502 33945.511719 170.117188 9160.850586 170.140488 9155.516602 170.153595 70055.726562 179.154083 543898.875 179.170532 8768.773438 180.137909 10621.708008 183.14917 7096.5625 184.133102 14868.292969 197.164734 86956.109375 211.180298 293979.1875 212.123093 11912.591797 212.131348 14105.438477 212.16423 2283215.25 212.218353 9196.344727 229.100739 24754.755859 229.154068 82754.070312 229.190552 2782130.75 229.265854 7056.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016347785 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=PVSCEBQLSKNNAT-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347785 SCANS=4758 50.280159 3553.39624 55.055408 9995.791992 56.050621 6268.20459 57.29702 6849.687988 67.740623 5027.109375 81.499672 4696.428711 82.533821 4132.758301 83.086166 56342.691406 84.081398 561407.5 84.085442 6224.992676 86.096909 9641.427734 90.735817 4181.380371 90.971779 7959.05127 90.977219 139057.796875 92.552399 19018.943359 92.981453 64289.496094 100.112503 112131.40625 102.092079 7455.96875 112.075943 6156.50293 129.10257 22383.027344 130.086288 1220177.5 130.106247 7250.834473 138.241409 5750.892578 147.112823 35567.554688 158.964554 10841.244141 160.968002 23095.050781 161.03688 6939.954102 166.158722 14655.626953 179.153259 5710.493164 184.152771 7818.487305 184.16951 252642.8125 184.186722 7406.990234 193.169861 5920.269531 211.180099 29831.183594 212.164291 64368.25 229.143738 19244.361328 229.190887 3360537.75 229.22847 22559.359375 229.23793 27093.962891 229.265976 8195.387695 END IONS BEGIN IONS TITLE=CCMSLIB00016347786 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=PVSCEBQLSKNNAT-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347786 SCANS=4759 54.139858 1996.462524 55.054989 19543.150391 56.050571 3648.350342 57.29697 5461.916504 70.065857 53325.496094 83.082001 2346.580811 83.086121 126961.226562 84.044868 4157.557617 84.071022 3719.317871 84.081383 889364.875 85.065582 4823.756836 86.096947 8479.005859 90.977203 51684.058594 92.552811 3517.093994 92.981438 28610.089844 100.112556 74333.429688 100.11924 3559.498535 101.071426 2507.437988 101.107933 5403.355957 102.091957 12490.662109 112.075829 21278.109375 113.060432 2920.265381 129.092209 2896.463379 129.102249 107052.765625 129.112091 3291.79541 130.040375 3897.921875 130.04985 81738.046875 130.05983 5167.044922 130.065948 8546.557617 130.070663 7046.912109 130.086258 1390605.5 130.106277 8368.40625 142.411301 2403.688721 144.101547 3321.656006 147.076324 13371.645508 147.100906 2985.807129 147.112717 83474.242188 152.143234 5876.230469 158.964157 3598.03125 160.967987 9437.09082 162.049881 13939.735352 166.158844 55408.476562 168.175079 2671.683594 170.117401 8045.814453 176.142075 2706.915283 179.153778 23473.619141 183.149445 11742.161133 183.185425 45422.660156 184.169449 5066.838867 188.06871 3713.866699 193.170441 12197.008789 195.172043 2587.865723 197.164246 3880.514404 203.648666 2367.016113 211.180298 264970.0625 212.129578 11413.073242 212.164246 638688.875 229.154007 105525.015625 229.190796 2363792.75 229.228287 17448.796875 229.237808 17150.748047 229.266022 4294.422852 END IONS BEGIN IONS TITLE=CCMSLIB00016347787 PEPMASS=229.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=PVSCEBQLSKNNAT-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347787 SCANS=4760 51.30719 1936.386963 55.055309 4779.307129 70.062111 4786.09082 70.065903 78508.492188 82.065857 5936.052734 83.086128 24067.683594 84.044983 4767.203613 87.055923 6701.256836 88.039864 20582.796875 88.076286 4764.582031 92.552307 12352.420898 97.093536 2328.022949 98.096786 4481.555176 98.655434 1870.449463 100.112457 8834.311523 100.326073 1904.493774 102.055412 24966.916016 114.102913 9447.46582 115.086441 7227.843262 115.094482 2331.911377 130.040314 4554.335449 130.049911 67105.34375 130.065475 3860.999512 130.086288 312294.09375 130.12236 2784.236084 147.076309 41498.777344 147.12352 3098.556396 148.059814 2309.336426 152.143433 26681.306641 161.789734 1995.9375 162.12738 7213.645508 167.129135 2068.020996 169.133636 12942.067383 170.100677 10933.576172 170.117386 169667.921875 170.153473 13629.320312 179.154144 80070.539062 183.149109 9139.811523 184.133667 3296.649414 197.164658 14354.855469 203.125732 2206.257812 211.18042 45886.390625 212.129379 9339.077148 212.164276 384751.5 229.130524 4744.312012 229.154419 220002.46875 229.19101 266308.1875 229.27124 9573.566406 230.756729 2220.897461 235.223083 2186.505127 END IONS BEGIN IONS TITLE=CCMSLIB00016347788 PEPMASS=251.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H24N2O2/c13-11(12(15)16)8-4-5-9-14-10-6-2-1-3-7-10/h10-11,14H,1-9,13H2,(H,15,16) INCHIAUX=PVSCEBQLSKNNAT-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347788 SCANS=4761 62.792091 26380.074219 63.770618 13116.866211 73.419678 12603.061523 78.024948 11954.199219 84.08149 12180.49707 92.550613 22268.839844 123.663422 14024.483398 152.068069 580811.6875 169.094696 49394.195312 205.167587 102499.109375 210.049927 39773.191406 233.161713 130215.695312 234.146271 95068.296875 243.26857 15061.355469 251.103058 36383.039062 251.118591 98088.507812 251.129593 93099.71875 251.172653 15304546.0 251.216049 90029.296875 251.226685 114384.460938 251.242706 38325.328125 251.289047 20347.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016347789 PEPMASS=232.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-15-8-7-10(11(13)14)12-9-5-3-2-4-6-9/h9-10,12H,2-8H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=UTADNNCYBUXNTN-JTQLQIEISA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347789 SCANS=4762 55.05513 7444506.5 56.0504 6086898.0 57.69619 759594.5 58.033718 1210683.875 61.0116 1167676.25 69.394608 773838.5 73.011337 2530349.5 79.670738 719436.3125 83.082283 910038.6875 83.086166 47301304.0 88.039948 1147542.5 90.037781 112287896.0 92.550941 5295962.0 100.015411 1297182.375 100.022011 36045572.0 102.055542 2774877.0 104.046303 1330219.625 104.053261 26440164.0 104.059998 1800545.25 110.063492 869300.25 116.070503 2448513.75 118.032356 67977912.0 124.033707 910129.25 129.073471 1943321.125 132.047821 66247868.0 133.031799 54157300.0 135.978653 870927.75 138.128082 1345783.75 146.81163 807141.8125 150.058319 165544624.0 159.670074 892171.0625 172.115311 31015458.0 182.099838 3463746.0 186.130966 7376888.5 214.12619 938661.0 232.136459 449874240.0 245.75589 862742.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347790 PEPMASS=232.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-15-8-7-10(11(13)14)12-9-5-3-2-4-6-9/h9-10,12H,2-8H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=UTADNNCYBUXNTN-JTQLQIEISA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347790 SCANS=4763 55.055099 2665792.0 56.050339 4694113.0 58.033058 490156.78125 58.03558 159105.359375 60.39336 144104.84375 61.011349 1740190.125 65.438454 175036.828125 74.06086 411177.28125 77.966141 163674.234375 81.698303 158144.34375 83.086143 17535152.0 83.093407 271258.71875 84.045143 257648.265625 85.028961 371573.625 87.026878 959415.0 92.549637 858816.0625 102.055367 6682732.5 104.053207 56412600.0 105.037239 356723.1875 133.011139 652436.125 133.031769 97021152.0 138.127182 866673.3125 150.033539 728128.3125 150.058258 97232200.0 183.00499 172978.875 184.132721 1594704.375 186.113937 306252.40625 186.13089 13316062.0 232.075211 433701.1875 232.08783 1302633.25 232.136353 203568816.0 232.173843 952618.625 232.18483 1215696.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347791 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-10(11(14)15)7-4-8-13-9-5-2-1-3-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=OXIYPHHACBXPRM-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347791 SCANS=4764 54.922031 27088.107422 55.055309 133339.296875 65.328522 32512.861328 70.065903 3265241.5 70.069153 55773.210938 70.857262 29322.84375 76.759521 27678.183594 83.086151 769915.375 87.092239 33208.410156 92.553978 39999.550781 97.07663 108934.210938 100.112534 1274662.125 100.119301 60427.222656 114.055481 33508.011719 115.086868 4375712.5 115.546204 30496.486328 116.070847 7670313.5 152.143265 596384.75 161.064545 38177.945312 169.170029 82554.734375 197.16478 9223032.0 198.111328 103074.296875 198.148788 14724167.0 215.175293 9409802.0 226.101776 33814.265625 228.622223 36386.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016347792 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O2/c12-8-4-7-10(11(14)15)13-9-5-2-1-3-6-9/h9-10,13H,1-8,12H2,(H,14,15) INCHIAUX=DYPXOYIQXXKBHV-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347792 SCANS=4765 54.922031 27088.107422 55.055309 133339.296875 65.328522 32512.861328 70.065903 3265241.5 70.069153 55773.210938 70.857262 29322.84375 76.759521 27678.183594 83.086151 769915.375 87.092239 33208.410156 92.553978 39999.550781 97.07663 108934.210938 100.112534 1274662.125 100.119301 60427.222656 114.055481 33508.011719 115.086868 4375712.5 115.546204 30496.486328 116.070847 7670313.5 152.143265 596384.75 161.064545 38177.945312 169.170029 82554.734375 197.16478 9223032.0 198.111328 103074.296875 198.148788 14724167.0 215.175293 9409802.0 226.101776 33814.265625 228.622223 36386.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016347793 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO2/c17-15(18)14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,17,18) INCHIAUX=NFLQSXQWRXZGFK-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347793 SCANS=4766 51.023918 62738.101562 54.269958 42730.300781 55.05283 73429.117188 55.05513 1506460.5 55.05711 47792.546875 56.05043 49199.105469 62.040039 198323.796875 62.042839 57690.304688 62.0532 50285.378906 71.139412 55490.839844 74.025047 48312.347656 77.039627 191357.078125 78.047562 71325.523438 79.055023 78590.140625 81.05201 56004.230469 83.086143 10083484.0 87.637222 58373.265625 91.05439 270728.6875 92.549988 118893.078125 92.554871 66640.71875 95.128754 59066.320312 103.054428 975886.75 103.060379 77566.453125 104.053207 162187.75 107.049431 823788.9375 120.042236 100850.914062 120.053162 87465.171875 120.063019 520275.71875 120.080978 96123920.0 120.094879 462639.78125 120.09906 692838.4375 120.11422 127202.742188 124.087051 128756.898438 125.090271 153940.984375 131.038971 116419.632812 131.049133 4232909.0 131.059601 104564.742188 133.031982 322605.5 148.042648 153587.984375 148.075638 256484.796875 149.047318 93139.875 149.059692 5311905.5 150.058212 252472.765625 156.102585 90395.835938 166.024139 91457.296875 166.040451 112066.257812 166.056992 497425.1875 166.062973 361319.875 166.086166 66080256.0 166.10965 339695.84375 166.115387 523575.15625 166.123505 131843.84375 166.140701 94553.507812 170.099304 123539.835938 188.11087 163830.078125 202.158844 8691444.0 230.12146 331595.0 231.137344 120228.671875 248.050735 88919.796875 248.110336 547866.125 248.122147 414618.28125 248.164291 96888704.0 248.206757 539046.3125 248.217712 812351.875 248.263062 109642.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016347794 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO2/c17-15(18)14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,17,18) INCHIAUX=NFLQSXQWRXZGFK-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347794 SCANS=4767 51.02401 44918.003906 54.28698 31681.103516 55.055141 522616.9375 55.08477 27572.708984 55.275242 26903.166016 62.04015 84379.523438 63.500931 32516.757812 74.024696 39713.855469 77.039772 60087.5625 83.086143 2793270.0 87.770523 35172.824219 90.932968 32593.259766 91.054871 77485.960938 92.549713 60683.039062 92.554581 34568.003906 102.40696 31324.761719 103.054443 315682.96875 107.049507 167583.5 118.094353 33742.230469 120.046982 46447.394531 120.058212 54529.734375 120.080963 28820578.0 120.094971 168269.65625 120.09877 186932.453125 120.109291 57703.039062 121.718613 30583.824219 124.087021 268319.40625 125.090462 212367.328125 130.780136 33037.570312 131.039185 54227.460938 131.049133 1348593.625 131.056671 33553.566406 132.899246 33919.269531 137.141769 33706.941406 140.430527 37252.042969 148.075867 45879.421875 149.059708 1584501.0 149.071884 56079.8125 156.102203 114040.757812 166.048828 56189.847656 166.056992 156482.796875 166.062958 109260.523438 166.086151 20899386.0 166.115112 160816.796875 173.042053 33302.746094 184.132706 41446.332031 199.338089 41072.949219 202.158798 2897612.0 238.143433 35450.953125 248.095612 80492.460938 248.110291 186485.359375 248.121704 145051.03125 248.16423 31303630.0 248.206528 182237.359375 248.217117 210214.6875 248.233322 77409.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016347795 PEPMASS=270.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO2/c17-15(18)14(11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13/h1,3-4,7-8,13-14,16H,2,5-6,9-11H2,(H,17,18) INCHIAUX=NFLQSXQWRXZGFK-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347795 SCANS=4768 50.060692 1742.923096 51.410648 1604.464478 58.712429 1773.739014 68.765457 1628.812012 75.774696 1879.024536 89.988838 2270.987549 92.55233 5395.697266 134.720612 2010.072266 143.046234 2375.05835 172.320602 2071.549072 179.091278 3004.272217 188.068298 5687.746094 200.11087 3985.14624 200.164474 10649.407227 224.141678 3621.563965 226.156998 4163.500488 252.135468 6670.84375 252.195129 3806.639893 270.085999 4421.050293 270.146088 829774.9375 270.207458 10786.645508 270.242615 6601.122559 270.283325 3982.300781 270.314697 32730.837891 287.592896 2115.245361 288.158752 2388.563965 END IONS BEGIN IONS TITLE=CCMSLIB00016347796 PEPMASS=198.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C1CCCCC1 INCHI=InChI=1S/C11H19NO2/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,14) INCHIAUX=NWACWCKHYDLOJB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347796 SCANS=4769 53.7882 229148.515625 55.054981 2155957.75 70.065857 22004062.0 70.071587 424068.90625 83.082176 370187.34375 83.086113 14503625.0 92.548271 355720.25 92.55323 572061.25 116.070808 70826800.0 151.06781 295829.6875 152.143158 11834500.0 152.155533 498160.4375 198.089951 507952.40625 198.110703 2324029.25 198.148712 359370496.0 198.178131 1683502.5 198.187119 2520481.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347797 PEPMASS=198.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C1CCCCC1 INCHI=InChI=1S/C11H19NO2/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,14) INCHIAUX=NWACWCKHYDLOJB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347797 SCANS=4770 55.055061 592003.625 63.666641 65554.570312 70.065887 5667330.0 70.068977 89345.242188 71.22702 59573.667969 83.082176 61471.800781 83.086121 3697262.5 83.091148 157778.453125 90.963371 58834.472656 92.551819 136803.21875 114.055687 88981.8125 116.070847 19894610.0 136.924561 63437.296875 150.040375 76091.382812 152.143341 3138991.5 152.153671 50040.167969 158.142227 62237.613281 198.067947 128936.15625 198.110733 748396.375 198.148788 116323824.0 198.178391 573550.375 198.186996 773290.3125 198.219528 119605.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016347798 PEPMASS=220.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C1CCCCC1 INCHI=InChI=1S/C11H19NO2/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,14) INCHIAUX=NWACWCKHYDLOJB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347798 SCANS=4771 55.031738 9918.035156 63.25922 4588.124512 83.288239 6103.217285 83.414642 5845.800293 92.549507 7728.162109 92.554321 7555.148926 104.053429 6603.822266 135.027359 13684.460938 138.037643 5988.57666 138.052521 13909.193359 152.143433 36937.0625 174.110062 8568.069336 174.125275 182705.3125 192.135757 16768.791016 220.085648 36181.515625 220.096146 23757.867188 220.130615 5272355.5 220.175217 32272.699219 220.201874 14495.410156 238.140732 21700.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016347799 PEPMASS=220.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C1CCCCC1 INCHI=InChI=1S/C11H19NO2/c13-11(14)10-7-4-8-12(10)9-5-2-1-3-6-9/h9-10H,1-8H2,(H,13,14) INCHIAUX=NWACWCKHYDLOJB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347799 SCANS=4772 55.031799 13753.945312 68.219887 5009.40918 89.492973 5464.905273 90.037697 22843.929688 92.033401 32621.986328 92.550056 13453.697266 92.555077 6588.263672 102.017792 6835.975586 104.053581 8223.554688 118.032173 7335.385742 120.027992 23902.634766 132.048157 10813.540039 133.031998 14137.545898 135.027405 9681.084961 138.038025 12655.792969 138.052399 18074.869141 150.058304 25321.070312 152.054352 21193.441406 152.143036 36842.277344 160.095474 16449.335938 160.115585 21512.435547 161.079178 14827.814453 173.88324 6808.1875 174.125183 203413.546875 192.135193 14138.102539 203.089401 20368.294922 220.047241 9123.401367 220.085541 44747.453125 220.130722 6306074.0 220.17511 38412.640625 220.205231 37395.125 238.140839 15817.53418 END IONS BEGIN IONS TITLE=CCMSLIB00016347800 PEPMASS=202.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-7(12)9(10(13)14)11-8-5-3-2-4-6-8/h7-9,11-12H,2-6H2,1H3,(H,13,14) INCHIAUX=IFCBOSAZSRVLRI-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347800 SCANS=4773 50.535358 258492.59375 55.055119 1527798.875 56.050331 1811581.625 65.494171 134534.9375 71.527893 125175.515625 74.060791 17932910.0 83.086151 13539152.0 84.044899 193010.421875 88.121643 131654.78125 92.553322 327747.8125 102.055382 22430726.0 102.060371 480755.40625 120.06572 67434832.0 120.083847 487053.75 156.138229 2790715.5 156.150375 221964.40625 158.117462 198991.015625 166.83963 161092.84375 184.133148 7424749.0 196.048584 150465.328125 202.080902 265939.09375 202.143646 120177864.0 202.182755 928346.0 210.706345 143132.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016347801 PEPMASS=224.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-7(12)9(10(13)14)11-8-5-3-2-4-6-8/h7-9,11-12H,2-6H2,1H3,(H,13,14) INCHIAUX=IFCBOSAZSRVLRI-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347801 SCANS=4774 50.71307 1347.443237 60.5368 1664.087402 66.15406 1663.126221 67.656754 1628.292725 81.818352 1909.17334 92.551247 4720.358398 105.070267 6150.668457 113.963966 8115.756836 131.974274 7560.707031 141.959076 5942.554199 150.12529 8309.594727 155.975052 1786.309692 158.117508 11160.666016 159.968994 18569.28125 161.077606 2114.070312 162.088745 126473.796875 163.148285 2113.149414 165.054504 2899.533203 178.122116 16064.141602 180.099319 273353.34375 180.133255 14346.911133 182.984436 2685.761475 200.972763 2463.776611 206.115128 76251.78125 206.134796 3809.662109 206.164536 3807.277588 219.334671 2218.732666 224.125458 357581.46875 224.172211 5402.734863 224.213425 3439.827881 224.237411 5341.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016347802 PEPMASS=287.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCCC1 INCHI=InChI=1S/C17H22N2O2/c20-17(21)16(19-13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16,18-19H,1-3,6-7,10H2,(H,20,21) INCHIAUX=DYEZZNZRBZPJCP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347802 SCANS=4775 51.93037 86523.125 55.05526 280832.875 70.101891 96019.40625 71.792297 117380.757812 74.024384 5126368.0 74.028572 209857.234375 75.243233 96123.476562 83.086143 2651913.0 88.617737 124893.328125 92.550758 651459.1875 100.112457 1624730.875 101.174889 100182.390625 115.054893 142941.828125 117.057426 146431.671875 118.065277 1069475.875 130.065277 274173.28125 132.060364 215864.421875 132.080795 41252004.0 132.100952 220382.875 142.065384 187491.15625 143.073517 151257.703125 144.04422 140714.359375 144.080734 3124186.75 146.059967 18395916.0 149.994598 118407.039062 154.99382 119720.351562 156.101852 54848364.0 156.128326 421555.15625 159.091507 1152412.625 160.075348 297958.875 161.545624 123275.726562 170.059784 1232480.125 188.0354 520858.34375 188.042542 393618.25 188.07048 71047856.0 188.09874 349865.09375 188.105576 551652.3125 197.457489 115622.648438 197.477768 108608.296875 205.097336 1472169.625 210.128555 166820.828125 228.1371 187586.796875 241.169724 1625712.25 270.148499 989489.0 287.108551 320943.5625 287.175018 46618572.0 287.240845 344589.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347803 PEPMASS=287.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCCC1 INCHI=InChI=1S/C17H22N2O2/c20-17(21)16(19-13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16,18-19H,1-3,6-7,10H2,(H,20,21) INCHIAUX=DYEZZNZRBZPJCP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347803 SCANS=4776 55.055161 117527.320312 62.2379 87307.445312 71.714218 85870.9375 74.024384 1410626.375 81.100853 93633.585938 83.086037 634350.75 92.553307 357189.65625 97.275307 94821.90625 100.112518 431781.90625 112.799873 99489.289062 118.065224 309758.78125 132.080795 10657420.0 144.08075 942298.5 146.059937 4889473.5 156.101807 14400251.0 159.09111 267551.21875 170.060165 348063.46875 176.049576 113973.65625 188.07045 18458988.0 205.096848 374367.875 241.169434 269462.15625 270.148499 230733.625 270.680969 117963.046875 287.144775 1250557.75 287.174713 13754339.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347804 PEPMASS=309.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCCC1 INCHI=InChI=1S/C17H22N2O2/c20-17(21)16(19-13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16,18-19H,1-3,6-7,10H2,(H,20,21) INCHIAUX=DYEZZNZRBZPJCP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347804 SCANS=4777 54.2453 1824.644043 59.651649 1878.350342 75.992912 1851.577515 83.086014 2356.395996 92.549843 2803.981689 132.084183 7458.522949 134.094025 33008.21875 152.104691 2983.317383 178.067673 4447.627441 178.071533 3768.542969 178.083618 208748.75 181.060684 33423.082031 182.057159 19627.847656 196.094482 3297.987305 205.876968 2230.980957 210.053528 21740.587891 227.064865 11025.15332 309.157104 211207.28125 309.27121 3953.223877 END IONS BEGIN IONS TITLE=CCMSLIB00016347805 PEPMASS=309.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC1CCCCC1 INCHI=InChI=1S/C17H22N2O2/c20-17(21)16(19-13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h4-5,8-9,11,13,16,18-19H,1-3,6-7,10H2,(H,20,21) INCHIAUX=DYEZZNZRBZPJCP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347805 SCANS=4778 59.733521 1920.114746 59.81604 2130.056396 65.192017 1790.803101 65.262421 1668.532715 66.268272 1710.140869 78.881439 2051.721436 81.471489 2571.981445 83.086029 3426.169678 90.037918 3653.656738 92.554153 2506.474854 95.96315 1709.667603 111.521004 2198.219971 112.087387 2364.3479 116.070892 14953.668945 118.032349 10485.829102 134.093994 31899.115234 146.085922 3142.039795 152.104813 2700.796631 152.143661 2769.842285 154.525894 2077.822754 172.132675 3117.14502 173.135223 2451.291504 178.083755 175958.328125 181.060577 2075.821533 182.057419 20579.550781 193.150299 2219.118896 198.148804 174294.265625 199.151382 3973.32373 200.110336 45656.394531 210.052139 19201.431641 270.092163 9267.366211 270.146667 5323.849121 278.424255 2422.147461 309.157104 178118.90625 320.871887 2261.477295 END IONS BEGIN IONS TITLE=CCMSLIB00016347806 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO3/c17-13-8-6-11(7-9-13)10-14(15(18)19)16-12-4-2-1-3-5-12/h6-9,12,14,16-17H,1-5,10H2,(H,18,19) INCHIAUX=FNQLUUASYSCLNV-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347806 SCANS=4779 51.02401 17399.707031 55.052879 22571.207031 55.05513 466004.03125 55.05719 14880.332031 65.039703 22939.933594 66.038597 61664.277344 66.041656 16617.611328 72.180779 15815.245117 77.039703 46700.65625 78.277687 12399.855469 81.070671 17935.722656 81.472061 18088.246094 83.086113 2830011.25 90.858688 15632.893555 91.054466 133124.28125 92.54808 22094.589844 92.553284 53054.253906 95.049789 96115.421875 100.105637 18132.5 100.11245 656963.375 100.117142 15354.0625 103.054764 55681.195312 107.049881 67412.164062 117.433662 15581.169922 119.049263 1621636.5 120.057228 15111.360352 120.080322 85336.648438 121.064774 99056.539062 123.044121 3546932.25 131.076874 20284.183594 136.029419 26587.867188 136.053894 101081.515625 136.05864 77691.132812 136.075592 16411125.0 136.09288 96031.875 136.09726 125747.09375 136.103149 32149.150391 137.059402 62176.953125 147.0439 3267122.75 164.070923 22036.767578 165.025345 139800.765625 165.054489 25214214.0 165.08374 171846.109375 165.108261 32250.277344 166.086838 27024.763672 182.047485 81666.242188 182.054947 73039.828125 182.081024 14480401.0 182.114609 92741.710938 200.142654 98553.289062 201.126297 30527.330078 205.122192 79742.257812 218.153687 3179150.75 246.148254 138937.46875 247.13208 165590.453125 264.034241 28225.398438 264.083466 68620.179688 264.100433 192144.796875 264.112061 146174.1875 264.159058 30102188.0 264.205475 204455.6875 264.217438 243153.890625 264.234467 85678.898438 264.267761 29869.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016347807 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO3/c17-13-8-6-11(7-9-13)10-14(15(18)19)16-12-4-2-1-3-5-12/h6-9,12,14,16-17H,1-5,10H2,(H,18,19) INCHIAUX=FNQLUUASYSCLNV-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347807 SCANS=4780 52.090889 12168.635742 55.055161 168061.984375 66.038818 33839.230469 77.039337 20882.158203 83.086159 955918.6875 83.093498 17615.056641 91.05484 48712.71875 92.549561 30261.447266 92.555023 29089.59375 95.049583 23460.623047 99.999947 14613.774414 100.112587 232445.0625 106.487442 13274.617188 107.049622 24517.865234 113.707336 12223.37207 119.049362 543627.3125 120.058151 16962.695312 120.080994 43228.730469 121.064507 42295.539062 123.035149 37740.207031 123.044197 1173773.625 123.053497 31937.457031 136.075653 5717779.0 136.097015 38692.226562 137.059036 20625.171875 145.762375 14518.709961 147.018967 14701.412109 147.043991 1092101.625 164.037277 24621.324219 165.02504 73192.539062 165.054565 9384356.0 165.083542 57667.558594 166.086533 16956.611328 182.047379 99354.085938 182.081085 5633325.5 182.124695 25432.021484 198.148483 14409.707031 200.141953 34118.121094 205.12262 27109.929688 218.153809 1110712.875 218.176147 14509.867188 244.365356 15015.470703 246.149277 54022.703125 247.132751 60854.148438 251.927521 14097.496094 264.019287 17725.619141 264.049957 20887.449219 264.099915 69733.765625 264.11142 31037.25 264.159149 12413300.0 264.205444 72961.921875 264.217438 91912.234375 264.236359 54118.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016347808 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO3/c17-13-8-6-11(7-9-13)10-14(15(18)19)16-12-4-2-1-3-5-12/h6-9,12,14,16-17H,1-5,10H2,(H,18,19) INCHIAUX=FNQLUUASYSCLNV-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347808 SCANS=4781 53.88377 7602.393555 54.39119 6403.071777 56.436199 7473.679199 59.36681 7363.538574 71.534561 18877.767578 80.576729 7522.712891 89.925774 7025.893066 92.548569 34185.210938 92.555099 34363.933594 117.289192 8616.410156 128.480423 8148.035645 132.225983 7665.649902 134.734619 9132.688477 158.05687 10286.605469 159.04129 24367.0625 179.091293 12955.610352 186.149307 15733.921875 187.03624 19775.109375 198.148972 37428.035156 199.151947 71281.914062 204.062439 18491.365234 211.377716 8675.518555 240.135239 23020.4375 242.150589 10803.335938 268.129944 37134.761719 286.1409 4733155.5 286.205658 31082.359375 286.252075 56655.277344 304.152771 13462.75293 END IONS BEGIN IONS TITLE=CCMSLIB00016347809 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9/h8-10,12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=BNBBXEWJFIPADN-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347809 SCANS=4782 50.026909 553314.9375 55.052662 692050.8125 55.05513 8439462.0 55.057831 316952.40625 56.05035 5008137.0 58.435719 310048.28125 59.411999 275653.1875 62.25404 277247.03125 62.501701 302173.34375 72.07737 722123.375 72.081497 17891018.0 72.085617 423787.0625 73.011383 1367588.625 83.086151 69595448.0 90.022774 520890.09375 90.026192 1205813.25 90.037773 181022640.0 90.046722 774828.6875 90.049309 1246366.125 90.052658 663656.8125 92.552452 2296170.5 100.021851 1412282.5 100.676826 325970.9375 101.005951 1735088.875 104.529823 363713.71875 117.99955 428547.28125 118.015007 1191401.5 118.032341 214234256.0 118.049973 1465971.25 118.077759 832570.4375 118.086441 27090974.0 118.095078 842106.5 129.073441 1830626.25 141.384995 369494.65625 154.159012 6213511.5 155.08847 700970.5625 172.115311 67362648.0 182.099808 651842.625 200.071503 1627560.75 200.110291 263997040.0 200.164505 56537496.0 200.178787 652073.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347810 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-8(2)10(11(13)14)12-9-6-4-3-5-7-9/h8-10,12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=BNBBXEWJFIPADN-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch1_P1_F1.mzML:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347810 SCANS=4783 50.040409 519142.9375 53.039131 338422.46875 55.055069 7341351.5 55.057571 585188.75 72.081512 85403312.0 74.838669 377975.09375 75.952698 348925.125 83.086143 39879128.0 90.037712 730488.5 92.551369 918988.0625 95.480499 401908.09375 118.032692 508164.0625 118.086441 125148712.0 118.103813 611124.375 118.42836 361860.5 121.601509 331910.25 136.357025 418915.71875 137.840698 349722.21875 145.603012 398033.96875 154.140427 564605.9375 154.158905 30179190.0 190.439865 398276.40625 200.093582 463850.71875 200.113327 1242944.125 200.126007 1924655.25 200.133408 1182814.625 200.164398 286376832.0 200.195251 1206220.125 200.202988 1969602.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347811 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c16-13(17)8-4-7-12(14(18)19)15-10-9-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2,(H,16,17)(H,18,19) INCHIAUX=DDMRKWJAMNCAQW-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347811 SCANS=4784 55.032539 159851.578125 66.533623 313423.8125 77.039513 232986.578125 78.614677 131335.59375 79.050842 147510.640625 79.054626 620825.625 90.09819 114944.78125 92.547821 262710.9375 92.554008 432290.03125 95.049561 152245.34375 98.060463 2199693.0 99.044388 457610.6875 103.054367 722656.125 105.055511 731768.4375 105.070213 115915824.0 105.081581 532983.5 105.08493 753636.9375 105.101952 189955.953125 116.070831 1482261.5 122.096718 528686.375 128.070465 365168.5 144.065277 1975775.75 145.049667 326024.0 160.111908 2428500.25 174.076035 696809.4375 184.112427 198310.0625 202.103302 285272.1875 202.122513 7291715.5 220.132889 59659964.0 220.177261 423229.84375 237.259628 154839.046875 248.100677 161477.90625 248.12764 7051949.0 266.078735 665807.1875 266.092285 542923.25 266.138245 113962168.0 266.197449 728366.5625 266.26593 152047.984375 275.407379 138465.96875 280.932953 121761.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016347812 PEPMASS=272.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCCc2ccccc2)ccc1O INCHI=InChI=1S/C17H21NO2/c1-20-17-13-15(7-8-16(17)19)10-12-18-11-9-14-5-3-2-4-6-14/h2-8,13,18-19H,9-12H2,1H3 INCHIAUX=SAENVBBKIQEAAC-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347812 SCANS=4785 53.677399 130407.601562 63.0867 97619.867188 65.039551 149357.6875 68.040047 140967.0 70.906433 117588.898438 79.055107 164996.390625 91.05471 5827852.5 91.059273 96631.171875 92.548553 272146.40625 92.554283 311769.0625 95.049637 3405600.75 103.054688 188066.578125 105.070213 8371897.0 119.049294 13993453.0 121.064369 152087.40625 122.096519 2682574.5 123.080338 1128486.375 134.09639 5658954.5 136.051758 2005687.875 136.112 167620.5625 137.059738 1542183.375 139.074951 213487.984375 146.969238 151034.390625 148.112427 141816.3125 150.185593 225305.25 151.021179 247181.828125 151.035446 329653.6875 151.042542 577277.3125 151.04982 1624858.625 151.055435 1039853.375 151.075241 242945344.0 151.095459 1441643.875 151.100586 1710290.5 151.107941 573381.6875 151.12265 371770.46875 151.972214 277981.40625 180.101547 399564.84375 255.137634 256261.5 261.069763 138379.703125 272.067169 196552.421875 272.164062 84490512.0 272.225281 522907.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016347813 PEPMASS=272.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCCc2ccccc2)ccc1O INCHI=InChI=1S/C17H21NO2/c1-20-17-13-15(7-8-16(17)19)10-12-18-11-9-14-5-3-2-4-6-14/h2-8,13,18-19H,9-12H2,1H3 INCHIAUX=SAENVBBKIQEAAC-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347813 SCANS=4786 64.191254 129203.140625 65.03952 249569.890625 67.391373 122131.945312 68.039948 298324.25 77.03952 258351.65625 79.054787 256021.078125 84.061607 141156.28125 91.054703 9992895.0 92.548447 297488.3125 92.554008 311263.75 95.049637 5867379.5 95.054329 83723.875 103.054398 252660.5625 105.07019 12469894.0 107.049797 260862.765625 109.064659 139100.765625 119.049263 22540308.0 122.096497 3707544.25 123.080429 2081256.25 128.408096 135445.78125 134.088638 204515.234375 134.096344 8242257.0 136.051636 2816999.0 137.059647 2210975.5 139.075058 404072.90625 150.180069 380577.09375 151.02095 281552.90625 151.0354 497046.9375 151.042526 904529.625 151.049805 2571388.75 151.055649 2089973.125 151.075226 380754080.0 151.095505 2050742.125 151.100555 2610246.5 151.1082 875627.375 151.122864 460875.0 151.967422 156542.890625 151.979385 426736.71875 163.073807 197327.359375 180.101944 416651.03125 226.195267 183644.40625 255.137238 526170.0625 272.102112 976013.875 272.164032 147604224.0 272.225922 864224.125 272.278534 204239.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016347814 PEPMASS=299.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCCc2ccccc2)cc1 INCHI=InChI=1S/C17H18N2O3/c20-16(21)12-19-17(22)14-6-8-15(9-7-14)18-11-10-13-4-2-1-3-5-13/h1-9,18H,10-12H2,(H,19,22)(H,20,21) INCHIAUX=ICZXPCPRUAZRML-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347814 SCANS=4787 55.122089 12158.792969 55.940659 11659.806641 56.025761 73231.265625 68.843399 13448.861328 77.03965 21687.419922 79.055092 25858.679688 80.010971 12771.701172 86.396233 12773.654297 88.711182 12655.893555 91.054573 16627.480469 92.552116 14003.092773 103.054733 27241.529297 104.050812 19019.404297 105.058067 272231.09375 105.070183 3657365.75 106.066582 20686.886719 106.073532 270313.8125 120.04451 729922.875 132.089233 14379.953125 133.052216 129395.835938 135.756058 15532.114258 137.046906 149300.328125 145.133286 49726.953125 148.111267 19852.101562 196.11087 15829.976562 198.127213 73715.664062 207.076202 43272.167969 224.022034 30073.107422 224.035263 32886.074219 224.047501 76935.21875 224.060669 224441.34375 224.069946 160297.078125 224.106674 33556516.0 224.142807 193033.53125 224.152283 239660.015625 224.165436 88433.375 224.191925 19006.3125 224.203568 39922.765625 253.176697 56050.234375 270.706604 16509.273438 299.138214 483648.21875 299.182495 482232.9375 299.211578 14619.041992 299.241547 66190.765625 299.304443 19092.931641 END IONS BEGIN IONS TITLE=CCMSLIB00016347815 PEPMASS=299.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCCc2ccccc2)cc1 INCHI=InChI=1S/C17H18N2O3/c20-16(21)12-19-17(22)14-6-8-15(9-7-14)18-11-10-13-4-2-1-3-5-13/h1-9,18H,10-12H2,(H,19,22)(H,20,21) INCHIAUX=ICZXPCPRUAZRML-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347815 SCANS=4788 53.345428 1577.899658 57.809059 1725.951172 59.513008 2103.982422 68.249397 2331.585693 90.978691 2044.122681 92.554039 7459.865234 95.087097 2225.866455 97.440361 2261.502197 105.07029 22816.744141 106.073357 4496.490234 110.908913 2085.598145 111.000168 2135.774414 115.619949 2390.713135 117.028931 2225.893311 120.044548 5763.604492 209.65863 2283.354736 224.106613 185276.171875 235.433304 2716.136963 252.569153 2461.212891 277.760254 2444.870361 299.13797 4446.328125 299.18219 9074.444336 299.308441 5149.732422 299.348175 4086.752686 END IONS BEGIN IONS TITLE=CCMSLIB00016347816 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCCc1ccccc1 INCHI=InChI=1S/C19H20N2O3/c22-15-6-7-17-16(11-15)14(12-21-17)10-18(19(23)24)20-9-8-13-4-2-1-3-5-13/h1-7,11-12,18,20-22H,8-10H2,(H,23,24)/t18-/m0/s1 INCHIAUX=NMHILHVMYMTJKH-SFHVURJKSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347816 SCANS=4789 51.01561 448951.53125 58.25172 173690.78125 77.039337 190175.21875 92.548241 396395.5625 92.553558 570913.125 95.636658 181554.234375 105.07019 19290622.0 105.080544 353612.6875 118.385841 235797.953125 120.080948 309001.96875 122.096458 2115709.25 126.508018 213836.453125 130.064636 255408.296875 131.04921 370030.65625 132.080704 29725790.0 132.088348 438562.53125 133.052017 462891.875 134.05986 5453357.0 136.919983 198761.359375 146.060089 726482.875 148.050919 880194.4375 148.055801 620606.375 148.075485 129197456.0 148.099792 941504.875 148.107071 397768.125 158.060043 2191666.0 159.068298 678005.25 160.039108 833764.4375 160.075516 16028824.0 162.054703 71400984.0 162.082718 350724.625 162.984665 235955.28125 176.070572 267057.09375 178.086014 21734434.0 180.102615 323549.9375 186.054688 6724980.0 204.065292 202550432.0 204.105286 1263770.375 262.122192 342862.1875 279.148773 6368250.0 308.126556 526720.1875 325.153992 45700760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347817 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCCc1ccccc1 INCHI=InChI=1S/C14H21NO2/c16-14(17)9-5-2-6-11-15-12-10-13-7-3-1-4-8-13/h1,3-4,7-8,15H,2,5-6,9-12H2,(H,16,17) INCHIAUX=NBRHTXVFXSXWJK-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347817 SCANS=4790 55.187111 120767.070312 59.040039 539049.75 60.01712 118763.023438 63.139259 126034.828125 69.070602 1487339.375 70.697456 120974.6875 73.065483 227700.21875 77.039558 169729.46875 79.055099 416242.6875 92.552597 790304.375 97.06517 505830.09375 98.096878 632502.4375 103.054947 588239.4375 105.051483 226562.53125 105.055473 605711.875 105.070221 95621888.0 105.081596 489418.375 105.084961 580664.1875 114.091583 2664857.0 115.075661 701208.3125 122.096519 1817515.75 126.091202 2008714.5 144.090286 155711.34375 144.101852 5056273.5 190.158295 183054.5 205.403549 217301.484375 218.153732 9614257.0 236.114456 1840983.625 236.124771 1168261.125 236.1642 240390576.0 236.203781 1448941.75 236.213638 1772874.25 236.227539 587144.75 236.255829 236654.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016347818 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCCc1ccccc1 INCHI=InChI=1S/C14H21NO2/c16-14(17)9-5-2-6-11-15-12-10-13-7-3-1-4-8-13/h1,3-4,7-8,15H,2,5-6,9-12H2,(H,16,17) INCHIAUX=NBRHTXVFXSXWJK-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347818 SCANS=4791 51.023899 187316.0 57.37545 159811.75 59.04002 716615.25 69.070633 1767142.125 73.065613 392522.875 77.039551 461012.6875 79.055183 347135.90625 79.603958 164076.046875 85.086731 176418.046875 92.550339 1015574.0625 95.049271 254054.859375 96.08094 253416.4375 97.065102 856387.3125 98.096741 853439.375 103.054962 810693.875 105.055687 751623.4375 105.070183 119017920.0 105.081573 614499.875 105.084473 559803.625 110.163292 191505.171875 114.091583 3151643.5 115.075729 1417170.125 122.096626 2385666.5 126.091469 2296427.0 144.101822 5604381.0 144.111252 145613.734375 146.096191 223135.453125 150.930069 220369.484375 197.438751 180069.328125 218.153656 12896785.0 218.176117 264957.21875 236.073029 355397.5 236.100632 674677.0625 236.114532 2389865.5 236.124634 1782619.875 236.164108 311913376.0 236.203705 1910413.625 236.213409 2226672.75 236.227585 790616.875 236.241272 431120.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347819 PEPMASS=293.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O3/c1-13(19)18-15(16(20)21)9-5-6-11-17-12-10-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-12H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=XLEZLIAFKDZXNR-HNNXBMFYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347819 SCANS=4792 60.04517 347609.4375 66.71106 171504.015625 73.294937 338029.875 79.3172 198484.546875 84.07383 281581.53125 84.081306 19558748.0 84.085564 254702.546875 85.065224 695273.4375 86.096916 586958.4375 91.224602 183587.5625 92.548149 632700.6875 92.554703 868187.625 99.952568 188761.03125 100.543777 201913.5625 105.070137 28879248.0 112.074753 193989.625 122.096489 1494327.0 123.750969 190783.171875 126.091331 4127397.0 128.107056 541375.1875 129.102081 1145548.0 130.086151 14161802.0 147.301483 189549.578125 154.085831 572818.4375 155.117386 705250.1875 159.113968 232937.9375 160.075394 380890.71875 172.096375 2405231.0 174.127731 298065.53125 188.143127 24163188.0 188.160873 283411.9375 190.158951 713444.5625 201.123505 1724708.625 205.169632 804583.3125 206.153351 3494934.75 215.153915 619144.9375 216.137482 1014055.9375 233.164352 16725250.0 234.149323 363074.1875 249.195099 580115.5625 251.174866 16617242.0 257.163696 1570533.0 275.175415 1051739.75 293.058685 281237.0625 293.116058 1378391.0 293.185242 196521536.0 293.253174 1439518.25 293.272156 672586.375 305.385864 255163.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016347820 PEPMASS=293.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N2O3/c1-13(19)18-15(16(20)21)9-5-6-11-17-12-10-14-7-3-2-4-8-14/h2-4,7-8,15,17H,5-6,9-12H2,1H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=XLEZLIAFKDZXNR-HNNXBMFYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347820 SCANS=4793 56.050461 32263.539062 58.505661 18286.220703 60.045349 103115.15625 67.055054 27521.998047 69.070679 23640.919922 70.959824 17873.789062 72.044937 36101.34375 73.294952 85612.328125 77.039703 33092.128906 77.951683 15130.833008 79.054749 94386.523438 84.070999 46701.527344 84.081383 7663473.5 85.065361 248886.859375 86.096931 230789.125 90.196182 17043.171875 92.553833 70518.578125 95.049698 37715.960938 98.096718 85406.617188 101.922607 20636.160156 102.091766 98915.3125 103.054672 112639.585938 103.554451 18017.302734 105.051376 30368.205078 105.055779 96579.679688 105.070213 12264712.0 105.085083 85726.460938 112.075951 99255.679688 112.675888 18278.902344 113.060013 41531.492188 113.107841 70669.210938 122.096512 508284.875 126.091377 1539956.125 128.070572 31670.384766 128.106827 165640.703125 129.102249 464034.46875 130.086243 5436963.0 134.09581 90174.226562 138.091064 22422.552734 142.086258 98587.140625 144.101883 48059.484375 153.102356 45501.867188 154.085968 194707.03125 155.117722 366907.1875 157.132706 40403.957031 159.113281 46312.8125 160.075668 124099.9375 171.113358 27184.726562 172.096542 869521.5 172.111832 36087.519531 174.127304 103572.765625 184.097488 24400.847656 188.108353 75325.5 188.143204 9422233.0 188.178665 62339.46875 189.123199 39199.421875 190.158722 350962.65625 198.127747 61934.75 201.123337 489173.375 205.169708 236235.4375 206.133102 33014.878906 206.153702 1387773.75 215.153534 204293.15625 216.137939 379718.125 229.168457 34277.050781 233.16452 5943025.5 234.149445 181356.484375 247.179276 43741.960938 249.195892 208753.4375 251.175049 5649597.5 257.164368 458197.0 275.174744 227240.59375 293.045349 17831.888672 293.056091 24567.916016 293.096985 81141.601562 293.116943 223156.265625 293.131836 181218.90625 293.185455 34707512.0 293.239746 209933.671875 293.253906 224356.234375 295.627594 19406.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016347821 PEPMASS=240.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H21N/c1-15(14-17-10-6-3-7-11-17)18-13-12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3 INCHIAUX=MRVIUBHXZKIUJZ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347821 SCANS=4794 54.566429 7506.436035 55.35083 7686.743164 60.042622 19304.126953 61.85577 7946.547363 88.270477 8993.592773 91.054688 3875103.25 92.551163 26697.023438 102.655853 8451.969727 104.010323 10290.490234 105.070152 1687721.25 112.076241 9375.418945 119.085617 2836532.0 119.103287 24322.921875 120.080757 9130.864258 122.096443 495218.75 122.179787 10671.571289 136.111938 27036.695312 148.111725 121384.195312 151.074814 24793.818359 152.857773 8348.615234 204.187576 11109.40332 223.146393 10648.982422 240.174179 8361335.5 240.225464 52175.527344 240.238266 15557.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016347822 PEPMASS=240.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H21N/c1-15(14-17-10-6-3-7-11-17)18-13-12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3 INCHIAUX=MRVIUBHXZKIUJZ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347822 SCANS=4795 56.621681 26913.226562 60.04248 103102.25 65.039581 40851.070312 70.330612 30930.328125 77.03949 42348.75 85.357597 33501.316406 90.046158 36074.296875 91.035873 39586.003906 91.042824 131498.4375 91.054733 18773138.0 92.549782 98183.9375 92.555069 51741.6875 96.693649 28911.886719 96.811142 27061.759766 105.070183 6781807.0 116.370613 33880.089844 119.085663 14041198.0 120.080887 60846.015625 122.096512 2290128.5 145.100876 85973.507812 148.111771 367106.90625 198.253433 37842.402344 223.821487 38915.8125 240.122772 249017.1875 240.174255 38998004.0 240.225235 214543.5 242.263824 36725.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016347823 PEPMASS=345.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C18H24N4O3/c1-22-13-20-12-15(22)11-16(18(24)25)21-17(23)8-10-19-9-7-14-5-3-2-4-6-14/h2-6,12-13,16,19H,7-11H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=HAAPEAYSDDYMHL-INIZCTEOSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347823 SCANS=4796 53.024971 10380.013672 57.732929 3744.739502 58.804279 3286.309814 63.641209 3203.76416 67.32872 3404.147705 68.050346 7267.240723 77.039261 4532.574707 77.848 3272.135986 81.045677 3829.404297 83.061089 21429.671875 85.019112 6534.930664 86.296043 11721.642578 90.977287 9828.6875 91.055 5892.609375 92.553741 13415.932617 95.060654 26023.648438 96.063004 3919.437744 96.068542 124512.71875 97.076523 38767.878906 103.054749 4627.76709 105.070213 630444.0 107.060753 13618.568359 109.06073 14038.321289 109.063789 5879.924805 109.076317 1752079.625 109.091667 13543.288086 110.071671 23448.080078 112.039436 6376.841309 117.07019 34248.835938 123.091682 7597.884766 124.087044 230008.03125 125.07103 22194.814453 126.088966 5381.010742 126.102661 318756.6875 126.109833 6025.649414 134.075134 12141.777344 134.096375 1534083.75 134.117477 10054.260742 135.055176 16756.990234 136.086655 5500.714355 137.384033 3825.889404 139.086441 4930.222656 148.087692 9377.842773 148.111923 573300.375 150.102493 168134.453125 150.114685 6959.463867 151.075928 4269.245117 151.086029 27616.068359 152.081924 22254.0625 153.065735 569633.5 154.073914 5856.800293 156.076569 10055.339844 162.102524 6088.026855 162.127396 45345.054688 164.082291 11453.513672 166.097351 117615.617188 168.083725 8206.171875 168.113022 1305625.5 170.062424 9310.632812 170.092239 1650294.875 178.09697 9854.963867 180.096619 9119.202148 180.112946 327454.96875 180.129486 8993.676758 190.120407 3569.12085 193.13356 47796.5625 194.092331 505961.5625 194.117493 136830.78125 196.071442 4571.693359 198.086884 11631.044922 200.131348 5823.112793 203.118256 4515.820312 206.092514 33735.570312 207.957016 8825.742188 208.11441 6693.328125 208.132996 101764.921875 210.08699 49157.125 210.615509 4487.022461 212.060638 32664.904297 212.102768 4920847.0 212.135529 22067.777344 212.145264 29010.191406 213.13826 16917.953125 213.603745 8005.973145 219.149185 12095.84082 220.055496 4922.565918 224.057648 11967.569336 224.102692 1791485.625 241.128357 6802.893066 250.128265 3979.179443 253.130463 8533.253906 272.105255 4321.859375 272.172546 4395.047852 274.15744 5961.197754 283.191437 35344.691406 284.175598 9463.676758 299.187256 3986.220215 301.201782 92438.859375 327.182892 13552.28418 328.164795 4671.517578 342.114258 7448.192871 345.103088 39931.636719 345.19165 6837782.0 345.279572 44153.996094 345.304626 17513.095703 348.310333 7343.850098 END IONS BEGIN IONS TITLE=CCMSLIB00016347824 PEPMASS=345.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C18H24N4O3/c1-22-13-20-12-15(22)11-16(18(24)25)21-17(23)8-10-19-9-7-14-5-3-2-4-6-14/h2-6,12-13,16,19H,7-11H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=HAAPEAYSDDYMHL-INIZCTEOSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347824 SCANS=4797 53.02499 3133.569092 56.56089 2478.080566 62.881039 2309.861328 78.958138 2445.791016 83.060867 4794.369629 86.296501 3844.511475 91.054718 3957.905273 92.551903 4402.416504 94.361557 2593.747559 94.844101 2437.911377 95.061287 7617.257324 96.068527 30339.640625 97.076576 8729.302734 105.063057 6629.897461 105.070183 139658.796875 109.076279 393690.8125 114.102577 4637.70459 117.069847 6066.092285 124.086884 52143.792969 125.070938 5481.157227 126.102577 75000.226562 134.075592 5142.821289 134.080383 4514.091309 134.096329 338876.3125 134.6194 2852.66333 148.111694 27383.654297 150.10231 44512.695312 151.086594 3635.904297 152.081863 3651.337891 153.055801 2235.025635 153.065643 121499.585938 162.127335 12267.166992 166.097565 24892.630859 168.112915 303255.40625 170.092148 409261.65625 180.112885 68155.117188 193.133667 12245.823242 194.07811 1933.526123 194.092361 115049.984375 194.117523 27909.09375 198.089264 3323.146973 203.118149 3362.239014 206.092407 8338.418945 210.127686 3094.916016 212.102646 1195669.25 219.14772 4337.034668 224.102585 424861.75 242.63504 3246.165527 246.088806 3404.331787 283.191162 7704.068848 286.146362 4164.241699 301.201935 19103.351562 327.185364 3114.210938 345.1026 12024.935547 345.191467 1792327.375 345.277222 10937.335938 345.304382 3279.768066 345.326569 7622.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016347825 PEPMASS=367.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C18H24N4O3/c1-22-13-20-12-15(22)11-16(18(24)25)21-17(23)8-10-19-9-7-14-5-3-2-4-6-14/h2-6,12-13,16,19H,7-11H2,1H3,(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=HAAPEAYSDDYMHL-INIZCTEOSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347825 SCANS=4798 61.397751 7751.212891 62.285549 8790.832031 64.017952 7952.70459 69.767433 8331.244141 90.977058 28165.322266 91.791702 16262.911133 92.552277 47793.265625 104.299873 9651.238281 104.992523 27095.765625 105.042473 34742.609375 109.076332 15428.079102 119.057922 36496.242188 131.057755 26344.107422 134.096527 18288.128906 138.016006 13756.477539 146.068558 58864.621094 156.078033 64913.125 172.083679 20496.492188 172.979614 44673.515625 175.047714 208360.078125 180.07634 15178.430664 190.095352 14857.085938 192.055969 26525.837891 192.074142 1498841.5 198.088776 1263489.875 202.094391 27027.982422 207.091934 27780.46875 210.084961 13665.610352 215.115555 102345.367188 216.075485 47337.238281 216.099197 713367.3125 230.11496 20964.246094 234.084625 735449.8125 234.108978 11098.995117 241.130569 77581.882812 246.084457 513856.21875 272.112915 55133.007812 295.152283 37678.964844 304.15332 32860.257812 321.167938 12690.615234 323.183868 149785.625 338.166046 20423.65625 340.179901 23943.162109 349.160889 10617.62793 367.07663 58053.902344 367.09848 71126.179688 367.173492 10935321.0 367.270935 72850.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347826 PEPMASS=399.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C22H26N2O5/c1-29-22(28)19(14-17-10-6-3-7-11-17)24-21(27)18(15-20(25)26)23-13-12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-15H2,1H3,(H,24,27)(H,25,26) INCHIAUX=VFMWZVQKCSTNPP-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347826 SCANS=4799 50.530979 5124.545898 51.023811 5327.387695 52.65168 6138.135742 55.129059 4723.357422 56.05048 5836.621094 57.651821 4860.13916 60.045311 11406.501953 77.039658 16020.305664 79.054962 23394.910156 80.058449 5452.163574 84.081329 255895.59375 85.065529 15470.319336 85.079262 9040.475586 85.084549 100942.992188 86.068817 6735.010254 86.096817 31943.283203 87.100143 15395.014648 91.054718 46835.402344 92.553268 42293.054688 95.049469 8582.543945 99.811256 18738.304688 99.816933 5591.196777 102.091026 6948.305664 103.054466 31041.207031 103.394836 5741.945801 104.057983 9798.264648 105.055649 20531.929688 105.070183 3342489.75 105.081543 17420.4375 105.084846 19642.060547 106.058411 8488.848633 106.073479 1151629.0 107.076729 245236.21875 110.096642 21318.732422 111.09977 14278.155273 114.132393 6318.814941 120.080887 460827.15625 121.065018 26946.685547 122.096863 17462.529297 126.091339 89991.53125 127.094543 75807.609375 128.07045 8591.183594 128.096954 17335.919922 128.10701 26398.376953 130.086197 192953.0625 131.049011 11571.975586 131.089981 120141.96875 132.080719 1535392.25 132.089478 60185.039062 134.095764 12533.112305 135.100189 8413.714844 146.096725 8184.174805 148.074921 13837.294922 148.111816 190681.875 149.115555 12786.27832 154.086121 10291.388672 155.088806 8198.845703 155.117645 12673.445312 156.121506 11491.757812 160.07608 10128.746094 163.075073 37800.449219 172.096573 24181.734375 173.100266 35896.785156 174.090668 174121.296875 178.086426 8945.926758 180.101578 701861.9375 181.379181 5953.890137 188.143036 30502.283203 189.146271 46883.796875 190.086395 9965.984375 190.149979 18290.566406 191.16272 11742.095703 192.065323 33456.539062 192.073746 26384.853516 192.101593 4445155.0 192.137711 30140.193359 192.158356 8434.020508 200.069763 43515.082031 201.124237 8950.073242 205.100204 6553.951172 218.079681 13632.123047 224.14299 20527.261719 225.146606 12980.891602 226.158951 166726.328125 227.161911 289029.21875 228.165253 258437.65625 233.164536 12274.683594 234.126999 12214.233398 234.167755 31478.929688 235.10675 7762.431152 235.170898 24421.570312 238.158325 12723.916016 239.162567 10253.085938 251.153839 48660.148438 251.203735 7561.120605 260.092377 23099.253906 262.199951 11603.364258 263.201874 11350.457031 272.163879 8072.188477 279.148834 460570.6875 279.183533 8380.548828 279.193176 10515.074219 280.195831 25833.173828 293.161804 10264.759766 294.187622 18273.953125 294.217072 6561.771973 295.191498 31677.738281 295.223267 12932.029297 296.227905 25536.767578 305.188354 8564.709961 306.188385 80749.054688 307.190826 115213.039062 310.216583 16423.171875 311.177277 5907.269043 311.218719 29018.984375 312.222931 103091.867188 321.158386 7769.094727 324.138275 27350.162109 339.169678 791171.6875 341.499664 5530.058594 345.796021 6391.57373 351.244446 8985.228516 353.184906 12233.121094 353.250458 47741.09375 354.263214 16062.90625 355.265778 109868.90625 356.240753 45447.191406 357.243805 306402.5 381.183228 39674.515625 381.242889 59485.191406 399.143036 59143.945312 399.192902 990049.875 399.253754 10043504.0 399.338898 57425.128906 399.362854 61632.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016347827 PEPMASS=399.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C22H26N2O5/c1-29-22(28)19(14-17-10-6-3-7-11-17)24-21(27)18(15-20(25)26)23-13-12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-15H2,1H3,(H,24,27)(H,25,26) INCHIAUX=VFMWZVQKCSTNPP-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347827 SCANS=4800 50.368851 53342.582031 51.024189 90039.023438 53.98098 52717.734375 57.298859 52899.574219 59.105202 51627.152344 77.039436 157891.453125 79.055069 153102.65625 84.081123 98337.210938 88.134506 68099.421875 91.054718 705874.75 92.548523 131396.78125 92.55439 136354.484375 97.219467 66477.5 103.055191 148724.25 105.055679 180757.296875 105.07019 27936680.0 105.084557 148661.578125 106.07354 619371.25 107.077049 125350.359375 120.08091 6560558.0 121.065079 266626.8125 122.09671 257349.296875 126.091072 108455.734375 129.070312 100364.90625 130.065063 100399.71875 130.086121 72158.632812 131.049026 251552.1875 131.085785 90149.101562 132.080734 24602842.0 148.075409 192878.015625 148.111893 3351247.5 150.091095 76190.859375 157.064606 105383.78125 160.076035 145621.4375 163.075058 594649.0 170.92836 72469.773438 174.091156 2823791.5 178.086594 63349.527344 180.101654 12265900.0 188.142792 72241.554688 190.086288 114124.273438 192.054962 185866.125 192.065475 533193.5625 192.07312 379707.78125 192.101654 76204816.0 192.130814 388703.125 192.138123 508399.75 192.147964 184037.125 192.158554 102140.46875 200.070328 803487.1875 218.080795 321089.9375 226.159714 177280.09375 227.161728 123914.304688 228.064697 99599.984375 228.165192 139519.609375 234.127228 206305.609375 235.108231 110782.179688 238.158173 132040.3125 246.075058 91692.273438 251.153931 784802.5 260.089935 317479.0 261.140442 94881.84375 279.148834 7745173.5 293.164734 337822.9375 294.151886 77365.882812 321.157776 212673.0 339.169708 14254920.0 353.184143 137679.3125 357.243713 182825.703125 381.18103 1065915.75 394.233521 70183.195312 399.190704 21152768.0 399.252991 6014442.0 399.298767 172732.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347828 PEPMASS=399.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C22H26N2O5/c1-29-22(28)19(14-17-10-6-3-7-11-17)24-21(27)18(15-20(25)26)23-13-12-16-8-4-2-5-9-16/h2-11,18-19,23H,12-15H2,1H3,(H,24,27)(H,25,26) INCHIAUX=VFMWZVQKCSTNPP-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:4702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347828 SCANS=4801 57.070621 11960.493164 65.376518 2054.082275 66.397507 2118.836426 83.086151 4189.666504 91.054817 7584.535645 92.54879 6258.411621 92.554817 4510.671387 95.085533 3218.268555 98.984093 2978.282715 101.096474 21159.058594 105.070198 294078.6875 105.07592 2325.837402 106.0737 4203.319336 120.080887 68231.46875 122.09671 6004.371094 124.999451 2632.201416 130.425903 3108.482666 132.08075 202252.078125 132.088806 3016.849121 140.566528 2484.702637 143.010071 6472.144043 148.111862 39969.554688 151.074921 6979.538086 160.902802 2820.510498 163.075409 4407.825684 174.091049 25279.375 180.1017 125103.007812 192.101654 679708.0 199.072708 57256.320312 200.070541 6039.77832 226.15976 2754.031738 238.159012 21644.533203 251.153732 8238.324219 260.091217 5568.277344 279.148926 67687.476562 288.888062 3042.481445 296.29425 6580.975586 299.160614 30405.423828 339.169647 217881.421875 381.17984 14436.527344 399.135651 6356.991211 399.191132 432541.53125 399.254883 94288.984375 399.442139 3428.280029 END IONS BEGIN IONS TITLE=CCMSLIB00016347829 PEPMASS=331.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCCc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H22N4O3/c22-16(7-9-18-8-6-13-4-2-1-3-5-13)21-15(17(23)24)10-14-11-19-12-20-14/h1-5,11-12,15,18H,6-10H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=LSNNPGRGPIECPS-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347829 SCANS=4802 55.019089 190580.515625 63.2929 106221.671875 74.297531 119339.882812 81.045212 136637.46875 82.053337 236645.34375 83.060928 235676.015625 90.977097 231073.625 92.547707 232756.328125 92.554008 391435.59375 93.045197 301036.0 95.060867 1100153.875 105.070213 6367991.0 110.055817 294258.25 110.071548 50555248.0 111.055611 126656.804688 112.087631 271146.03125 117.069893 225316.8125 122.095871 164606.515625 130.499832 117804.976562 134.071747 246956.09375 134.096359 19068316.0 136.087173 217152.671875 138.065918 808728.4375 146.071045 290926.5625 152.081741 28891184.0 156.07666 37437100.0 158.963898 152056.53125 164.06778 271181.65625 164.081726 6278173.5 173.834427 129373.890625 176.107346 169868.59375 180.059814 207140.203125 180.076569 13463305.0 182.092712 314635.625 192.076523 1424372.5 194.117432 31622762.0 196.041016 128333.609375 198.087128 37987292.0 207.543274 136674.78125 210.087082 21287034.0 220.429596 127017.53125 279.493073 133075.328125 285.170868 304995.5 313.165466 466428.15625 331.175842 42732996.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347830 PEPMASS=353.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCCc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H22N4O3/c22-16(7-9-18-8-6-13-4-2-1-3-5-13)21-15(17(23)24)10-14-11-19-12-20-14/h1-5,11-12,15,18H,6-10H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=LSNNPGRGPIECPS-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347830 SCANS=4803 54.023991 47569.449219 65.631271 28851.957031 69.172783 31065.740234 71.982826 37683.6875 83.010834 56812.90625 86.015297 106513.820312 86.097237 33392.285156 88.28743 52150.585938 90.971748 62659.757812 90.977142 881635.5625 92.552223 136247.046875 95.010483 96711.210938 99.281013 29799.916016 105.070251 421298.0 110.071533 148265.21875 118.462662 30131.478516 128.106857 114666.515625 132.053223 623771.9375 133.03714 289200.59375 134.06868 43884.75 144.078064 48346.882812 156.078552 62607.257812 158.96405 657224.375 160.047989 2487308.0 160.062073 42169.359375 161.033722 35823.011719 178.058517 8355812.0 198.088806 546184.3125 207.956909 85028.054688 216.056519 125917.8125 216.099319 17662220.0 220.068954 1002327.8125 226.159317 98399.28125 226.951843 160525.0625 232.068985 3593334.5 261.195862 68031.390625 270.516113 33049.285156 291.157776 226516.125 307.152344 168551.609375 309.168304 74336.375 335.147888 94513.179688 353.06842 161653.53125 353.157959 22592862.0 353.256714 5124218.5 353.291016 121249.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016347831 PEPMASS=280.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21N3O3/c15-14(20)17-9-4-7-12(13(18)19)16-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,18,19)(H3,15,17,20)/t12-/m0/s1 INCHIAUX=DGVYOHBXBNLSJW-LBPRGKRZSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347831 SCANS=4804 58.004101 2055.858643 60.241268 2326.491943 60.524189 2493.35791 70.062073 4850.498535 70.065857 90742.945312 71.982651 11076.474609 77.039497 2214.091309 83.858681 2440.25293 86.015327 34735.964844 90.977074 8623.732422 92.551323 6242.608398 105.070198 563258.875 105.735313 2251.351807 106.309578 2902.586914 113.071167 109493.195312 113.079147 3510.873779 114.055359 7765.29248 116.070686 14419.047852 119.921547 2392.241455 120.744759 2277.711182 122.096603 47335.023438 132.080627 8195.282227 134.62175 2421.898193 146.041565 2254.729492 146.096283 2782.738281 148.111877 8332.615234 159.075745 12044.75 171.075958 4143.332031 174.127518 51198.609375 182.190262 7405.723633 201.137726 4035.164795 217.133286 196696.921875 219.148895 132695.703125 220.116318 2763.486084 220.132889 148471.390625 220.15509 3584.692871 234.161469 3743.102539 237.159256 56646.515625 250.060028 77830.90625 263.081543 9835.759766 263.138672 1343448.875 278.072815 16279.53418 280.08905 4515.304688 280.130798 11045.470703 280.165192 344660.4375 280.229004 4404.345215 END IONS BEGIN IONS TITLE=CCMSLIB00016347832 PEPMASS=302.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21N3O3/c15-14(20)17-9-4-7-12(13(18)19)16-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,16H,4,7-10H2,(H,18,19)(H3,15,17,20)/t12-/m0/s1 INCHIAUX=DGVYOHBXBNLSJW-LBPRGKRZSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347832 SCANS=4805 58.889229 38772.984375 59.110451 34304.394531 60.161518 35210.308594 62.818481 37626.570312 65.419502 35306.132812 75.535408 97110.164062 81.217743 42768.589844 84.921837 32225.585938 92.047607 218081.1875 92.552582 142752.9375 101.755478 43129.917969 120.042221 93030.679688 138.052399 5894682.0 139.888 39817.066406 144.078079 189320.671875 151.048004 70937.484375 153.063278 9248898.0 153.088989 56387.816406 164.031769 179760.640625 181.05809 1438817.125 196.109329 48265.550781 213.136246 451222.5 215.15152 632324.625 223.119919 50859.054688 241.130646 3363557.25 242.114716 1112864.5 245.314529 46863.355469 256.142029 348487.96875 258.157379 123946.265625 259.141296 4160495.25 259.169678 83225.28125 284.136292 1012945.5 285.120483 13043645.0 302.146942 42516280.0 302.218353 272130.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016347833 PEPMASS=288.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C17H21NO3/c1-18(10-9-13-5-3-2-4-6-13)12-17(21)14-7-8-15(19)16(20)11-14/h2-8,11,17,19-21H,9-10,12H2,1H3 INCHIAUX=JXZRJWACJFGQHO-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347833 SCANS=4806 54.509949 236113.109375 57.455898 202797.859375 67.535744 1099302.875 69.670258 255957.71875 77.039467 386043.5 79.055054 844699.3125 87.067879 245240.5 91.054787 817625.625 92.553574 926725.125 103.054291 1380762.625 105.051552 426099.96875 105.055672 821324.6875 105.070213 147881536.0 105.081551 805274.1875 105.084473 713108.125 107.049217 283003.4375 107.869293 258675.15625 108.425888 308236.34375 123.04438 523171.4375 129.069977 372864.875 134.09671 1904177.75 135.044128 432847.0625 136.112213 255026.703125 137.059143 1684568.125 146.096359 2990318.0 148.111664 321146.5625 161.06012 412523.5 165.07814 2436742.0 166.08606 5740621.5 167.003189 290871.65625 178.086044 1066937.875 239.105743 709801.1875 268.016571 440678.90625 270.021973 309475.8125 270.034515 423831.09375 270.087311 3106148.75 270.101257 2169699.75 270.148438 486775168.0 270.209229 2890629.25 270.244476 767953.0625 272.305878 296897.09375 288.158936 53247628.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347834 PEPMASS=267.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O3/c15-10-12(17)6-7-13(14(18)19)16-9-8-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10,15H2,(H,18,19)/t12?,13-/m0/s1 INCHIAUX=KKJQAFPCJUAYSM-ABLWVSNPSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347834 SCANS=4807 55.055069 46465.136719 56.050282 34883.238281 66.791451 10716.573242 74.024307 38501.21875 82.065689 660608.125 82.069641 10452.829102 84.081322 182297.5 85.4179 7711.405273 90.604721 6977.804688 90.976883 8911.582031 92.546898 14759.932617 92.553543 46111.632812 100.076057 514649.75 100.081123 6209.847168 101.060181 17343.691406 102.323463 7959.103027 105.070137 962829.5 122.096481 279003.25 128.051346 11110.553711 128.070587 2612888.25 128.090256 19452.941406 132.080673 24461.369141 134.096497 59999.128906 146.081024 454855.96875 146.092926 17214.384766 148.112396 12727.155273 158.963699 17899.019531 160.111877 107981.109375 178.086136 32116.371094 183.997574 7012.128418 186.127228 52694.644531 188.143051 93611.414062 203.154114 168347.078125 204.118484 15989.81543 204.138077 364386.625 214.123123 8281.995117 221.164703 41169.828125 222.148392 100220.789062 226.159317 16710.181641 231.148895 55262.660156 232.132797 501883.75 249.159348 868582.6875 250.14328 213331.53125 267.109924 32876.171875 267.12207 15161.447266 267.1698 5087297.5 267.228638 32880.917969 267.245575 14576.022461 END IONS BEGIN IONS TITLE=CCMSLIB00016347835 PEPMASS=267.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O3/c15-13(14(18)19)7-6-12(17)10-16-9-8-11-4-2-1-3-5-11/h1-5,12-13,16-17H,6-10,15H2,(H,18,19)/t12?,13-/m0/s1 INCHIAUX=PQUDTPOWTRISCP-ABLWVSNPSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347835 SCANS=4808 55.055069 46465.136719 56.050282 34883.238281 66.791451 10716.573242 74.024307 38501.21875 82.065689 660608.125 82.069641 10452.829102 84.081322 182297.5 85.4179 7711.405273 90.604721 6977.804688 90.976883 8911.582031 92.546898 14759.932617 92.553543 46111.632812 100.076057 514649.75 100.081123 6209.847168 101.060181 17343.691406 102.323463 7959.103027 105.070137 962829.5 122.096481 279003.25 128.051346 11110.553711 128.070587 2612888.25 128.090256 19452.941406 132.080673 24461.369141 134.096497 59999.128906 146.081024 454855.96875 146.092926 17214.384766 148.112396 12727.155273 158.963699 17899.019531 160.111877 107981.109375 178.086136 32116.371094 183.997574 7012.128418 186.127228 52694.644531 188.143051 93611.414062 203.154114 168347.078125 204.118484 15989.81543 204.138077 364386.625 214.123123 8281.995117 221.164703 41169.828125 222.148392 100220.789062 226.159317 16710.181641 231.148895 55262.660156 232.132797 501883.75 249.159348 868582.6875 250.14328 213331.53125 267.109924 32876.171875 267.12207 15161.447266 267.1698 5087297.5 267.228638 32880.917969 267.245575 14576.022461 END IONS BEGIN IONS TITLE=CCMSLIB00016347836 PEPMASS=249.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCCc1ccccc1 INCHI=InChI=1S/C15H24N2O/c1-14(18)17-12-7-3-6-11-16-13-10-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3,(H,17,18) INCHIAUX=NFAFVPAAJNPYRN-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347836 SCANS=4809 51.023918 393667.96875 58.347519 382075.1875 60.0452 1945637.375 62.280991 349692.6875 62.297749 2118588.75 69.070663 1455276.625 72.04129 606208.5 72.045082 9132711.0 77.039558 859216.0625 79.055054 910744.25 84.081253 1018680.75 86.09697 36167460.0 86.101112 581622.875 92.551628 1776426.75 95.049454 441284.0625 98.096817 7704493.0 103.054718 742662.5 105.055611 1032052.25 105.070183 167984000.0 109.15255 452151.3125 122.096588 5309514.0 126.091187 666738.125 128.106979 78751696.0 134.096268 1277725.125 145.132935 2595943.5 157.133347 14087247.0 157.146347 740500.8125 165.396118 513139.75 176.106445 746126.875 188.143509 2480248.75 190.158783 82991632.0 207.185455 2493615.25 232.168808 916914.375 249.126633 2658486.25 249.141373 6436716.0 249.154083 4024984.75 249.195724 930066048.0 249.238129 6015947.5 249.249069 6357895.0 249.309448 898450.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347837 PEPMASS=249.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCCc1ccccc1 INCHI=InChI=1S/C15H24N2O/c1-14(18)17-12-7-3-6-11-16-13-10-15-8-4-2-5-9-15/h2,4-5,8-9,16H,3,6-7,10-13H2,1H3,(H,17,18) INCHIAUX=NFAFVPAAJNPYRN-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347837 SCANS=4810 54.175251 564919.3125 55.43026 670860.5 60.045052 1308113.625 62.298069 1526316.25 67.181679 653846.8125 69.070488 1921963.0 69.217163 699969.1875 72.045143 9336293.0 79.054962 911832.875 84.081123 1491243.625 86.096977 38919808.0 90.751968 717216.3125 92.551552 3594183.5 98.096809 8788568.0 103.055023 1032836.25 105.070183 184127696.0 120.472633 743421.4375 122.096428 6033461.0 128.093109 1097643.25 128.10701 76086808.0 134.09671 1567432.875 145.133408 2401262.25 157.13327 14694907.0 157.866669 969425.375 188.143036 1239211.875 190.158813 84970112.0 190.176819 1293874.375 207.185654 2622787.0 249.110596 1158290.125 249.141876 4804402.5 249.152649 3153971.5 249.195724 863086784.0 249.238205 6158984.5 249.249252 6583365.5 249.263794 1946879.375 249.279251 1265937.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347838 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-10(15)18-9-12(13(16)17)14-8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17)/t12-/m0/s1 INCHIAUX=XKGQWESOEIOJLH-LBPRGKRZSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347838 SCANS=4811 51.02404 17868.507812 51.649269 15004.753906 54.606689 12859.853516 71.422287 14987.682617 77.039597 46081.066406 79.055 50223.769531 80.898643 14699.748047 88.039917 60516.914062 91.055054 30075.529297 92.549103 70631.039062 92.555382 29252.236328 95.049568 26444.990234 102.055321 19263.957031 103.039711 22464.652344 103.054604 36335.320312 105.05555 66426.75 105.070183 11362352.0 105.081596 49786.484375 105.085037 76027.289062 118.065392 26574.472656 122.096458 76678.0625 129.069763 43934.773438 130.049377 16427.802734 131.033783 885810.5625 131.043655 22709.75 131.048691 18908.380859 135.918167 13814.569336 142.50679 14452.691406 146.096268 1535832.0 152.289185 13738.628906 164.106812 560986.9375 174.091248 140733.828125 192.065521 60084.871094 192.07399 38004.433594 192.101624 8638101.0 192.137817 57818.382812 206.117355 944959.0625 210.112152 1537390.125 216.137878 62298.988281 234.111954 106393.734375 234.148544 112214.828125 252.06813 55689.824219 252.122574 6908552.5 252.16394 71550.820312 252.176453 161847.265625 252.205505 59498.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016347839 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-10(15)18-9-12(13(16)17)14-8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-9H2,1H3,(H,16,17)/t12-/m0/s1 INCHIAUX=XKGQWESOEIOJLH-LBPRGKRZSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347839 SCANS=4812 53.223572 230748.875 62.57621 268513.3125 68.378738 242168.015625 69.239182 282499.8125 72.34996 265839.1875 77.039337 474097.75 79.054932 967186.75 82.739594 280309.15625 87.267372 260683.9375 88.03981 926790.625 88.794456 299746.15625 89.653687 260984.8125 91.055054 352820.1875 92.553467 928805.9375 101.348244 299362.0 102.05513 370933.59375 103.039368 309457.9375 103.054749 877914.1875 104.073273 287660.9375 105.055153 1106520.75 105.070168 177771696.0 105.081612 935755.125 105.084763 1181527.375 110.573517 266677.375 118.065514 368230.25 119.086067 279835.71875 122.096458 854419.4375 129.069977 374778.125 131.033768 13462376.0 133.326889 307109.40625 146.084198 485346.9375 146.096237 23854466.0 147.079819 296633.25 161.937622 315774.03125 164.106705 9342907.0 164.120514 445629.90625 174.090881 1818621.0 185.906311 286820.125 192.101578 116802608.0 192.137772 822743.8125 206.117203 13062820.0 210.112076 19810988.0 210.132431 701421.0625 234.111832 1666656.625 252.122513 80483032.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347840 PEPMASS=254.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C18H23N/c1-18(2,15-17-11-7-4-8-12-17)19-14-13-16-9-5-3-6-10-16/h3-12,19H,13-15H2,1-2H3 INCHIAUX=PNBUMQHSKCFPGA-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347840 SCANS=4813 51.654678 1661.945801 52.64809 2147.384277 73.291344 1885.692383 91.054749 109366.070312 92.551178 10005.995117 105.070213 547005.8125 106.073509 25755.800781 107.076759 17898.632812 119.08551 6101.73877 120.080147 2594.848145 122.09655 529189.375 132.036911 2419.551514 133.038742 3093.686279 133.101089 126050.203125 133.111267 5005.88623 143.349182 2457.194824 146.096375 7560.398438 148.102844 2875.788818 162.12735 2308.149658 192.100876 14188.974609 193.102432 17788.544922 194.107864 34890.746094 208.114319 3014.375732 211.116074 2165.977539 212.117752 5985.849121 212.583847 2681.636963 224.143539 24063.660156 253.305191 2334.406006 254.124786 44916.691406 254.155731 9919.578125 254.189835 260191.796875 254.24501 2532.691895 254.281921 2389.014404 END IONS BEGIN IONS TITLE=CCMSLIB00016347841 PEPMASS=254.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C18H23N/c1-18(2,15-17-11-7-4-8-12-17)19-14-13-16-9-5-3-6-10-16/h3-12,19H,13-15H2,1-2H3 INCHIAUX=PNBUMQHSKCFPGA-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347841 SCANS=4814 50.650318 6284.880371 66.627472 4633.491211 67.445847 6563.624512 77.03933 15719.513672 79.054703 13672.651367 79.90332 5769.560547 87.027122 5456.757812 91.054733 1012864.5625 92.549858 8259.09668 103.055183 19187.755859 105.051552 9840.655273 105.055344 28436.150391 105.070198 4380591.5 105.081573 22280.269531 105.084892 24757.955078 105.089043 12408.99707 106.073479 15512.313477 107.076653 9640.071289 115.05426 15059.273438 119.085732 54050.183594 120.080673 9862.209961 122.077972 33579.035156 122.096527 4793068.5 122.110802 20817.783203 122.11496 30523.779297 122.130707 8421.5625 131.085815 30080.775391 133.101105 1097781.625 136.075363 10126.452148 136.111908 27455.429688 146.096298 20194.214844 150.127533 40673.816406 151.075104 40919.148438 162.127258 7842.535156 164.476974 6238.972656 192.100922 6774.747559 193.100922 46252.722656 194.108566 13455.511719 224.142227 30526.015625 245.740906 6661.509766 254.118454 99607.632812 254.14949 20049.03125 254.189865 2229702.75 254.244736 17849.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016347842 PEPMASS=242.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNCCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C16H19NO/c18-16(15-9-5-2-6-10-15)13-17-12-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2 INCHIAUX=LXTNZWGUMORTKT-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347842 SCANS=4815 51.02396 149898.90625 55.255299 107483.75 56.034889 516260.8125 68.449371 131672.109375 69.400574 146667.25 77.039917 502421.46875 79.054588 1136994.75 81.693443 136202.890625 91.054703 1746159.875 92.548531 314499.5625 92.554588 323106.3125 95.049583 255378.65625 103.054359 973587.375 105.04258 180968.171875 105.047348 215614.1875 105.055367 1039269.8125 105.070137 161645440.0 105.081581 730153.875 105.084953 960559.25 105.089127 497376.59375 105.101898 239819.59375 116.458969 151238.234375 120.080879 2171928.75 129.069778 1431557.25 132.080597 3908787.0 133.088715 656135.5 146.095901 368186.5625 183.83638 151618.5625 190.623871 128531.992188 207.116821 583795.25 224.05777 271332.9375 224.083618 463034.90625 224.096924 1701812.875 224.107605 1289657.625 224.142899 241673328.0 224.179398 1334111.25 224.188614 1551237.375 224.202408 644364.375 224.241821 246491.546875 225.765305 151442.828125 242.153366 39688780.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347843 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNCCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C16H19NO/c18-16(15-9-5-2-6-10-15)13-17-12-11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2 INCHIAUX=LXTNZWGUMORTKT-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347843 SCANS=4816 51.023788 97612.414062 51.814541 78512.351562 52.943138 79362.835938 56.03487 310707.3125 56.037201 76605.828125 57.157631 86026.609375 59.151779 74289.078125 61.517521 72010.328125 72.847969 84299.101562 77.039772 316888.34375 78.047127 107788.164062 79.055267 352151.21875 91.05468 1350973.25 92.058083 330066.4375 92.550018 177947.34375 103.054367 528673.75 103.300949 89831.140625 105.016747 91076.828125 105.033997 320500.28125 105.055412 517812.625 105.070198 86652792.0 105.081543 493435.59375 105.084846 518215.15625 106.07383 169809.5 118.933723 87689.78125 119.085762 104620.40625 120.080887 1260780.75 120.088531 192154.375 129.069946 725481.0625 129.347794 99557.203125 132.080597 1897212.5 133.088577 321835.375 146.096329 198579.6875 152.899185 91305.71875 207.116058 297410.6875 211.734406 112733.195312 224.096954 891460.5625 224.107391 755503.125 224.143021 141206688.0 224.188705 946210.9375 242.153641 22083586.0 242.179749 1345095.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347844 PEPMASS=246.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCCc1ccccc1 INCHI=InChI=1S/C10H16NO4P/c12-16(13,14)15-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,12,13,14) INCHIAUX=XUQULZVYQAKAAJ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347844 SCANS=4817 56.74369 82262.15625 59.17062 78658.515625 60.160461 92566.28125 62.351009 80799.28125 77.039627 216188.703125 79.05481 170983.25 91.054688 137686.828125 92.548752 260071.0 92.555092 291138.71875 95.124367 84389.945312 103.054741 165202.046875 105.070198 25530700.0 119.085693 3366734.75 119.094353 103403.320312 129.501404 103139.796875 131.085358 1603701.5 139.065796 93367.710938 147.927292 102718.414062 148.087143 626808.6875 148.092773 515583.90625 148.111908 110987088.0 148.136627 835429.25 246.088608 20393932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347845 PEPMASS=268.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCCc1ccccc1 INCHI=InChI=1S/C10H16NO4P/c12-16(13,14)15-9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,12,13,14) INCHIAUX=XUQULZVYQAKAAJ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347845 SCANS=4818 51.760639 43296.832031 53.32547 44520.1875 60.728531 41293.363281 81.580811 48757.214844 90.977173 161942.3125 91.054764 53780.039062 92.552467 201665.609375 105.070213 3111053.5 119.085564 426737.9375 120.942947 67867.414062 120.966263 18663348.0 131.085464 175476.4375 138.97673 369518.375 148.087967 111483.765625 148.111908 19048006.0 158.964523 92708.726562 159.750595 53790.53125 170.093826 17533556.0 170.123947 108661.148438 188.104492 75148.421875 228.233994 60055.855469 268.040802 110486.34375 268.070587 5560864.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347846 PEPMASS=290.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCCc1ccccc1 INCHI=InChI=1S/C11H16NO6P/c13-11(14)10(8-18-19(15,16)17)12-7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)(H2,15,16,17)/t10-/m0/s1 INCHIAUX=HRNOROJVBIRZBG-JTQLQIEISA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347846 SCANS=4819 60.153591 38634.5625 60.559189 35259.628906 68.115677 39348.703125 71.488289 37949.5 77.039627 85444.53125 88.03981 57374.027344 91.054741 331795.0 92.553741 99351.867188 103.054657 88792.859375 103.762733 47157.507812 105.070168 20269044.0 105.084892 147096.78125 114.097054 39257.640625 122.823563 46072.515625 129.069489 87014.476562 146.096268 5963302.0 152.976547 46705.964844 174.090973 516680.65625 192.054886 107725.171875 192.065308 276276.46875 192.072632 221144.078125 192.101608 43671204.0 192.1306 289501.75 192.137833 353593.71875 192.148056 100854.6875 195.666122 50116.308594 244.072601 167233.25 290.078156 3980894.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347847 PEPMASS=312.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCCc1ccccc1 INCHI=InChI=1S/C11H16NO6P/c13-11(14)10(8-18-19(15,16)17)12-7-6-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)(H2,15,16,17)/t10-/m0/s1 INCHIAUX=HRNOROJVBIRZBG-JTQLQIEISA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347847 SCANS=4820 51.661789 1819.109863 60.21986 2207.113525 92.548523 9795.604492 92.555107 8205.126953 102.154732 2419.437744 105.070183 55153.320312 112.079231 2262.654053 120.966232 468455.875 125.585953 2518.269531 131.086349 2659.175537 138.976715 10217.435547 146.096252 6790.11377 148.112106 19827.771484 149.433899 2268.294678 158.093781 18909.798828 161.991974 3677.664795 170.082672 2190.599854 170.093796 123171.195312 186.088776 72477.554688 188.087036 6206.675781 188.104416 178350.28125 188.121689 4925.279785 190.160095 2449.963867 192.101761 37512.558594 192.65155 2624.586914 214.041061 9360.623047 214.083527 1157264.75 232.093811 6452.305176 312.022156 4770.791504 312.059845 161438.5 312.19516 10478.961914 312.252838 5847.754883 312.2901 5960.639648 312.324921 6833.903809 312.360107 4050.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016347848 PEPMASS=304.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18NO6P/c1-9(19-20(16,17)18)11(12(14)15)13-8-7-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15)(H2,16,17,18)/t9-,11+/m1/s1 INCHIAUX=SSIMIFGJZCZLRT-KOLCDFICSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:2533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347848 SCANS=4821 51.52853 700138.0625 74.126152 188096.421875 77.039513 508483.625 79.055077 719199.4375 91.054703 4785039.0 92.553337 1284328.875 95.049767 261993.53125 102.055267 346143.09375 103.055206 709710.5625 105.055733 721097.625 105.07019 119561008.0 114.05545 246828.34375 117.07019 249618.421875 119.085403 265984.0 131.085526 931355.3125 131.138077 235454.75 132.080872 794019.8125 133.101196 650067.1875 138.186432 250111.625 143.085205 1029896.0625 146.09697 304762.875 160.101837 1042673.0625 160.111862 54702544.0 160.139267 331799.4375 162.127731 946522.625 178.12265 292594.78125 188.106735 25182068.0 204.711075 262256.59375 206.042633 492111.90625 206.076843 2595269.75 206.086197 1636398.875 206.117325 325610048.0 206.149673 1732044.375 206.157837 2099168.25 207.557892 425436.90625 258.087952 285586.625 304.093872 13236112.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347849 PEPMASS=326.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18NO6P/c1-9(19-20(16,17)18)11(12(14)15)13-8-7-10-5-3-2-4-6-10/h2-6,9,11,13H,7-8H2,1H3,(H,14,15)(H2,16,17,18)/t9-,11+/m1/s1 INCHIAUX=SSIMIFGJZCZLRT-KOLCDFICSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347849 SCANS=4822 50.121929 2377.533203 53.359428 2230.374268 57.024071 3269.262695 67.549301 2390.490967 75.284241 4088.582275 82.659233 2692.819336 84.240837 2659.79834 92.551018 4893.140137 105.070213 69207.359375 120.96624 154530.953125 120.973343 3114.338623 120.97509 5505.298828 122.796547 2757.986816 138.976532 5138.847656 145.100647 3513.161377 147.643112 3202.067383 149.078583 4828.45752 160.111755 31551.699219 162.054428 4820.969238 162.12709 17180.474609 172.109436 85785.25 184.109436 79849.140625 188.106339 15666.921875 189.314743 3386.486084 200.104355 87350.851562 201.827866 3068.200195 202.12001 601571.5625 204.065216 4878.302246 205.068512 6795.130859 206.117264 127797.015625 228.052078 15453.246094 228.061737 9953.651367 228.099121 2175358.5 228.145828 15697.084961 246.109879 8279.943359 280.069427 6500.745117 326.075867 312243.625 326.15799 3909.985352 326.208221 5317.131836 326.244904 5194.581055 326.376099 3699.141357 332.040802 4186.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016347850 PEPMASS=366.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NCCc1ccccc1 INCHI=InChI=1S/C17H20NO6P/c19-17(20)16(18-11-10-13-4-2-1-3-5-13)12-14-6-8-15(9-7-14)24-25(21,22)23/h1-9,16,18H,10-12H2,(H,19,20)(H2,21,22,23)/t16-/m0/s1 INCHIAUX=OBYLIWZQUCOELX-INIZCTEOSA-N PUBMED=Phenylacetaldehyde_Amine_batch3_P3_D4.mzML:scan:2562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347850 SCANS=4823 50.049492 2315.664795 57.303848 2088.890381 73.592621 2297.892822 79.054817 5523.544434 81.956017 2206.634277 92.551277 6654.652832 94.907539 2566.607422 95.049858 2882.538574 103.054413 8142.03418 105.055702 6692.222168 105.070213 952619.875 109.028618 64015.128906 109.035606 4966.212402 122.096451 12971.291016 127.038933 19151.394531 129.069504 2630.831299 132.08078 4484.488281 134.096603 8609.313477 139.039459 6481.755859 169.04953 28577.058594 175.015015 3573.509277 179.119568 2924.796875 187.015808 3818.480713 194.777313 2896.845703 199.015381 77953.757812 201.032074 3248.606689 203.010498 7751.105469 211.059433 3844.40625 216.041779 95944.617188 216.061981 5398.408691 217.025482 27778.992188 224.041199 4658.520996 227.010254 6311.185059 228.041901 17332.076172 240.137955 17012.146484 245.021698 13791.529297 248.359177 2691.666504 262.046509 7382.320312 263.031799 3114.354248 274.045959 7818.229492 280.060669 3714.988281 286.144897 3713.593506 303.076019 3796.344727 320.104065 622022.8125 348.290649 8123.394043 366.109558 728579.3125 366.308777 4127.081543 379.488739 3284.983398 END IONS BEGIN IONS TITLE=CCMSLIB00016347851 PEPMASS=212.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C10H13NO4/c1-6(12)5-11-9-7(10(14)15)3-2-4-8(9)13/h2-4,6,11-13H,5H2,1H3,(H,14,15) INCHIAUX=QMBRJVCRQVAKHH-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347851 SCANS=4824 59.04982 2549246.5 59.961231 801448.375 61.029148 1295203.625 78.844887 831869.9375 92.551666 1022825.8125 103.054657 1774544.75 103.263512 811141.8125 108.044472 1117310.75 109.052498 3385163.25 120.080887 17685282.0 122.060188 4139052.5 130.065125 9111521.0 131.049088 8526597.0 133.05217 3423048.0 134.060028 104618176.0 136.029648 1317790.625 136.039261 18268830.0 137.047028 4504728.0 148.039383 6093081.5 148.075592 72828392.0 150.055115 11846002.0 150.091309 2261551.75 153.041916 1901013.0 154.049683 2364383.0 158.059769 3862756.5 159.043961 947985.125 161.046478 2786733.25 163.063095 1226395.125 166.071793 1712108.25 166.086166 57191184.0 166.100693 2008093.125 176.070511 580813632.0 176.101791 4323762.5 194.081146 267614064.0 212.091599 141864720.0 212.175522 2513507.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347852 PEPMASS=133.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCC(C)O INCHI=InChI=1S/C5H12N2O2/c1-4(8)3-6-7-5(2)9/h4,6,8H,3H2,1-2H3,(H,7,9) INCHIAUX=JHDLOTKSZZGOTH-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347852 SCANS=4825 56.050381 141370.15625 57.0457 2735.320068 57.058121 17176.212891 58.45969 2537.141846 59.049931 15552.547852 60.042049 4180.942383 60.045261 202293.765625 63.442211 2403.589844 63.445671 2613.75 66.525917 2711.477295 69.07122 3889.633057 70.074013 5015.763184 72.068863 4435.259766 73.07679 233572.890625 74.060654 2623.254639 75.051727 6794.277344 75.056023 130266.773438 80.058418 3530.620117 81.379547 3499.43335 86.708282 3167.553711 91.087158 604032.0625 92.550377 6060.06543 97.076538 42374.984375 97.082939 4412.401367 98.752113 2908.133789 115.086899 572714.375 115.09436 25919.988281 115.100433 4038.873047 115.102928 3895.384033 133.097122 188448.40625 133.105164 9004.27832 150.368866 3223.086182 END IONS BEGIN IONS TITLE=CCMSLIB00016347853 PEPMASS=194.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C8H11N5O/c1-5(14)2-9-7-6-8(11-3-10-6)13-4-12-7/h3-5,14H,2H2,1H3,(H2,9,10,11,12,13) INCHIAUX=VWQPVBTWPGJMKM-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347853 SCANS=4826 58.0662 1751.545288 60.551609 1460.088501 72.901962 1611.331177 83.215179 1869.93335 92.548851 7631.353027 92.555283 5600.626465 105.07003 4088.301025 115.086678 3182.484619 116.090431 4313.535156 117.092262 2583.249268 122.060333 4390.183594 127.863136 1862.415161 133.088501 3187.498291 135.044373 12721.414062 136.065475 2935.157227 136.075607 27215.945312 137.083466 9029.93457 149.081863 8281.099609 150.072205 4056.991699 150.09108 3808.078125 155.055725 2396.487793 156.121124 3913.114502 158.126587 2468.849854 164.106934 66679.179688 164.120819 3215.550049 174.132019 2079.9104 176.071426 9883.458008 176.092972 211901.46875 176.135178 3315.121582 182.755096 1789.315796 194.103455 242436.921875 194.118179 84008.0 194.153946 10550.936523 END IONS BEGIN IONS TITLE=CCMSLIB00016347854 PEPMASS=168.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNc1ccc(O)cc1 INCHI=InChI=1S/C9H13NO2/c1-7(11)6-10-8-2-4-9(12)5-3-8/h2-5,7,10-12H,6H2,1H3 INCHIAUX=JUQWIBRRCAXTSI-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347854 SCANS=4827 50.227638 66315.695312 52.498348 55499.804688 54.160229 55012.695312 54.92337 59739.191406 55.021049 67769.265625 56.050419 160368.09375 57.05817 350672.5625 78.060242 76099.851562 80.050323 275019.125 80.228119 68516.46875 92.050056 689370.75 92.549873 112967.664062 94.066032 91228.421875 95.049767 145305.125 105.070297 1069172.875 108.044731 984400.375 109.052544 1110502.875 110.060402 668492.4375 118.13549 71764.289062 120.044533 741368.625 121.064903 134779.125 122.060371 473240.875 122.096001 172359.671875 123.063522 169367.375 132.080856 874199.625 133.064911 695023.375 133.088074 99448.296875 135.067764 229071.875 146.515091 85602.742188 150.059418 113032.992188 150.066193 334948.5 150.091339 53236216.0 150.110565 289764.71875 150.116516 369246.09375 168.101822 10492403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347855 PEPMASS=424.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25N3O6S/c1-9(23)8-20-12(10-4-6-11(24)7-5-10)15(25)21-13-16(26)22-14(18(27)28)19(2,3)29-17(13)22/h4-7,9,12-14,17,20,23-24H,8H2,1-3H3,(H,21,25)(H,27,28)/t9?,12?,13-,14+,17-/m1/s1 INCHIAUX=UFTHEZVPCNWGHG-OIOKAESXSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347855 SCANS=4828 57.69466 14179.178711 58.066021 1148956.875 58.068481 14827.151367 58.069061 18942.361328 60.657711 16184.212891 63.148861 14365.744141 70.06588 229148.71875 71.049637 26267.164062 74.367638 14163.683594 76.076439 6127082.0 76.07988 81612.804688 76.085281 35206.828125 86.006416 50490.394531 92.549652 43033.46875 92.555008 31981.234375 92.61396 15498.745117 92.968338 16111.592773 96.044968 74207.976562 96.058418 16460.445312 99.044579 21380.929688 99.977142 16179.041016 107.049728 55729.515625 110.593132 14840.245117 113.984833 24524.929688 114.001137 4996462.5 114.037376 102202.554688 114.055267 40447.488281 116.070633 46885.359375 122.060471 52893.0 128.070877 47990.109375 134.03714 42914.640625 134.060028 949456.4375 137.005463 204299.015625 137.014389 23880.556641 137.07048 79701.765625 139.021118 63978.804688 139.086243 25136.486328 141.590134 16317.977539 142.05011 25592.806641 146.060349 18941.220703 148.076111 20595.984375 153.139725 17135.240234 160.031281 11473.897461 160.042618 528634.125 162.054764 146150.15625 162.091171 118085.828125 163.021332 77055.414062 165.065857 415082.28125 167.081543 50314.886719 174.054947 36266.847656 178.031662 137906.25 179.481583 17952.09375 180.047653 502932.75 180.101837 880556.9375 181.042343 21060.953125 183.058838 28164.476562 183.076889 49092.644531 185.092102 35854.054688 187.053879 34936.527344 190.049744 279834.3125 191.01651 24327.419922 193.06105 228780.203125 206.026352 85338.53125 208.042603 1421241.75 209.038025 43248.007812 211.053497 37863.816406 211.071121 575927.0625 215.04837 67799.765625 216.102463 98302.078125 222.046402 45166.960938 227.049301 28284.222656 234.021683 320540.5 252.030563 22845.011719 255.043442 80296.210938 275.084351 102614.960938 277.100494 86715.953125 303.080078 104612.4375 305.096405 130438.296875 321.090363 221208.734375 331.074554 27380.658203 349.085236 446794.125 424.093933 19571.28125 424.15329 1147981.0 424.212555 30359.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016347856 PEPMASS=406.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H20N5O8P/c1-6(19)2-14-11-8-12(16-4-15-11)18(5-17-8)13-10(21)9(20)7(26-13)3-25-27(22,23)24/h4-7,9-10,13,19-21H,2-3H2,1H3,(H,14,15,16)(H2,22,23,24)/t6?,7-,9-,10-,13-/m1/s1 INCHIAUX=LYKIVKJXLLKRSG-ZRURSIFKSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:2440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347856 SCANS=4829 63.81461 2294.760742 64.995743 2059.202637 81.126938 2269.916016 84.349297 2618.005615 90.064163 2226.996826 92.551689 2613.725586 97.028717 3269.85498 102.54641 2623.968262 106.622467 2203.250244 131.253464 2376.250488 176.092972 36707.246094 194.103622 282098.71875 213.157806 2894.92749 406.112701 36356.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016347857 PEPMASS=408.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H25N3O5S/c1-10(23)9-20-12(11-7-5-4-6-8-11)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h4-8,10,12-14,17,20,23H,9H2,1-3H3,(H,21,24)(H,26,27)/t10?,12-,13-,14+,17-/m1/s1 INCHIAUX=HREXNHPLULUBMU-UBKAYBKGSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347857 SCANS=4830 58.06604 2976450.5 70.065933 1181289.875 76.076424 10585553.0 91.054771 5386978.0 92.549347 1580720.375 96.044861 758600.125 106.065521 719318.125 114.001129 5227931.5 114.037331 1240954.5 114.055237 530628.75 118.065338 3868411.5 119.086113 888439.9375 121.010612 817126.25 128.052872 574317.875 137.070801 1033442.9375 145.07634 1124562.25 146.059906 2529125.0 146.09642 60632672.0 147.026245 493312.625 160.042633 7669147.0 164.053513 5966544.0 164.078018 2089217.875 164.084976 1193873.0 164.106964 273896736.0 164.135162 1644771.625 165.065643 3385950.5 174.054916 13382180.0 183.07637 702444.25 187.053467 826478.625 189.069489 697240.3125 192.047623 16959782.0 192.064499 1016910.25 192.10173 918492.1875 193.060852 1449573.625 200.107178 439152.6875 203.117279 2442232.0 206.04863 476494.8125 211.07106 3247993.5 218.027008 1329886.0 231.112762 1160086.875 249.122208 888436.6875 259.090057 1178682.0 289.100372 596952.5625 292.824463 437110.875 305.095215 1924490.625 313.668518 444758.03125 327.644379 478779.9375 333.088226 582651.875 364.171143 601178.5 380.049438 493309.21875 390.147827 3115625.0 408.158508 98584408.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347858 PEPMASS=430.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H25N3O5S/c1-10(23)9-20-12(11-7-5-4-6-8-11)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h4-8,10,12-14,17,20,23H,9H2,1-3H3,(H,21,24)(H,26,27)/t10?,12-,13-,14+,17-/m1/s1 INCHIAUX=HREXNHPLULUBMU-UBKAYBKGSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347858 SCANS=4831 53.89502 2000.708984 92.553268 4006.800781 97.703484 2213.158203 98.058151 46947.941406 104.192261 2294.713379 112.87249 2539.020752 122.071426 30411.658203 144.047577 8347.060547 146.096848 13705.038086 161.068512 3706.850586 164.10701 81350.6875 164.120819 3386.842773 176.071503 3312.787842 182.024521 100882.984375 182.040955 3477.239746 186.088867 283507.21875 194.0811 4144.50293 196.036957 77579.28125 198.652542 2846.244629 212.092133 8748.963867 214.047424 8100.761719 226.089035 2754.06543 231.110092 18435.5625 237.063065 3393.620117 265.112976 4734.467285 267.041443 9320.706055 271.074219 5202.680664 271.105133 229841.0 271.13504 6531.808594 277.094513 12397.679688 308.172791 3284.331543 311.083282 10644.873047 324.169281 4354.125 326.184265 6377.529785 352.164307 3081.798584 355.072083 4448.665039 358.155182 33327.453125 397.51825 3029.500244 402.144135 6328.851074 430.140533 184146.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016347859 PEPMASS=182.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCC(C)O)cc1 INCHI=InChI=1S/C10H15NO2/c1-8(12)7-11-9-3-5-10(13-2)6-4-9/h3-6,8,11-12H,7H2,1-2H3 INCHIAUX=RHOQNHXIBAPYJH-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347859 SCANS=4832 59.049831 50883.773438 66.363152 12806.671875 71.073509 19602.488281 72.845833 12863.40332 73.490013 13185.802734 77.512329 14526.390625 84.485779 17470.253906 90.505157 14227.851562 92.548973 55559.328125 106.065323 32638.708984 106.101021 14406.910156 107.049263 16377.030273 108.04493 37285.128906 109.052528 37032.738281 120.044601 285368.90625 122.060127 177200.640625 123.067963 238706.609375 124.075851 355022.0625 132.080704 15129.583984 133.088638 67243.976562 134.059921 36177.210938 147.104034 35263.398438 149.083603 540083.625 162.091141 29332.214844 164.078125 68044.390625 164.084778 36024.289062 164.106949 9710186.0 164.135361 63442.785156 164.143524 22281.388672 182.083939 51578.367188 182.117508 5457941.0 189.994034 15420.345703 198.243088 17321.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016347860 PEPMASS=182.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCC(C)O)cc1 INCHI=InChI=1S/C10H15NO2/c1-8(12)7-11-9-3-5-10(13-2)6-4-9/h3-6,8,11-12H,7H2,1-2H3 INCHIAUX=RHOQNHXIBAPYJH-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch4_P7_D8.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347860 SCANS=4833 67.742363 34169.3125 80.93821 30995.408203 91.054497 85791.140625 92.552467 73492.617188 107.049316 52119.28125 108.044853 62363.671875 108.057213 96020.992188 109.06517 43898.058594 118.06501 212718.046875 119.085449 52400.09375 120.044518 152836.234375 122.060219 1491051.875 122.069221 57858.820312 123.068069 988598.125 124.075859 455927.53125 132.081223 87702.640625 133.078445 50815.128906 133.088593 1161826.25 134.060486 75469.125 136.075836 132297.84375 147.080154 115321.078125 148.076187 45274.515625 149.083557 966063.4375 162.090698 196758.265625 164.078247 134097.203125 164.084991 107818.804688 164.106949 20953388.0 164.135345 139460.3125 182.117508 6180390.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347861 PEPMASS=286.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-17(2,3)16(19)20/h18H,4-15H2,1-3H3,(H,19,20) INCHIAUX=DLEVQXVBTQAPMT-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347861 SCANS=4834 53.37899 1827.444214 57.07069 33326.652344 58.065788 4895.037109 67.255363 2035.977417 69.034218 6166.150391 70.925201 2289.084229 71.086212 38100.914062 71.566841 6643.769531 71.570396 2183.73999 79.938393 2233.356689 83.735909 2605.799072 85.097427 2377.950439 85.101738 30388.525391 86.060532 323274.46875 86.065262 5904.052734 87.044533 274340.875 87.049606 5089.960449 92.550529 3121.383545 104.070633 9130.639648 114.091339 15195.442383 115.094757 5778.935547 120.084473 2679.914062 140.773834 2281.743896 192.597824 2603.959473 198.222427 3403.938965 200.217697 5717.859863 200.236877 203944.6875 200.256378 4512.822754 226.252335 8578.93457 227.255386 11617.561523 240.26796 172475.640625 240.285568 3796.932617 240.292831 5232.105957 268.262329 97656.039062 269.265045 8678.671875 286.187317 5800.094238 286.272949 3226869.5 286.339996 20553.580078 286.35733 9221.894531 286.375702 4821.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016347862 PEPMASS=286.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-17(2,3)16(19)20/h18H,4-15H2,1-3H3,(H,19,20) INCHIAUX=DLEVQXVBTQAPMT-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347862 SCANS=4835 57.070751 28409.335938 58.06543 49320.109375 60.065781 4314.435059 68.847137 2122.308105 71.086197 35045.136719 71.566681 5780.242676 71.570122 3558.883789 72.081062 4404.289551 85.101646 28490.939453 85.273933 2409.809082 86.060562 106902.59375 86.096481 5663.623535 87.044563 102272.65625 87.049461 4171.259766 92.552856 10039.467773 99.760643 3056.045654 104.052254 3001.025391 104.070923 46560.167969 114.091522 68518.476562 115.094887 50355.132812 119.353973 2431.166504 145.031937 3833.575684 155.116287 3494.526855 156.121277 3069.790283 200.236908 99978.710938 212.237167 2966.369385 215.249725 3690.748779 216.250793 9626.091797 226.251862 29415.775391 240.217148 18649.574219 240.227463 11146.897461 240.268051 2297422.0 240.308624 13955.939453 240.318466 17007.701172 258.225555 3350.110107 268.262329 37078.714844 269.301666 6115.458984 286.187714 8364.432617 286.225189 62221.28125 286.232758 58522.421875 286.273743 3696236.25 286.326538 15146.87793 286.338715 13878.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016347863 PEPMASS=312.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C19H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(18(21)22)15-12-13-16-19/h20H,2-17H2,1H3,(H,21,22) INCHIAUX=SGOIYGHQOCHUAS-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347863 SCANS=4836 51.431629 14918.793945 57.070839 84811.15625 66.569588 55988.035156 67.055161 36210.632812 71.086281 126704.6875 71.979897 19102.488281 77.297729 16775.429688 78.070992 33699.78125 84.076218 30361.638672 84.081291 764411.6875 85.101784 130899.90625 92.549751 25176.871094 98.079536 20454.953125 98.096657 58138.316406 99.606209 17499.503906 111.809822 16808.419922 112.075752 17601.042969 114.091614 57857.140625 114.10836 15449.416016 123.634277 18271.892578 130.086044 186641.421875 145.74556 16710.074219 161.061615 19885.369141 166.423172 21713.128906 200.236877 568344.875 248.571838 22049.431641 266.174194 34353.210938 266.22464 159193.6875 266.236664 158900.09375 266.28363 25477710.0 266.329865 117738.289062 266.343353 178583.5 294.27832 188827.328125 312.213684 120495.609375 312.22879 106948.335938 312.288879 19815010.0 312.349457 84153.101562 312.364532 148284.640625 313.320251 258311.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016347864 PEPMASS=312.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C19H37NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-20-19(18(21)22)15-12-13-16-19/h20H,2-17H2,1H3,(H,21,22) INCHIAUX=SGOIYGHQOCHUAS-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347864 SCANS=4837 53.392208 23775.300781 57.070721 36939.589844 58.535629 24709.091797 61.066521 25657.939453 64.297234 31765.650391 66.569763 36346.097656 71.086113 79918.28125 71.507492 28751.259766 74.121834 24356.548828 76.740128 23424.757812 78.070572 24953.824219 84.081284 433790.15625 85.10154 71573.492188 92.54998 198419.109375 92.556236 64774.347656 95.049438 27048.212891 98.096764 44276.941406 117.641289 29198.419922 130.086029 124452.382812 143.634415 28066.023438 160.045761 30016.792969 200.237 393556.4375 266.225006 113927.570312 266.2836 17047452.0 267.845734 37510.382812 294.28241 53833.199219 312.214111 81612.5 312.288788 13287518.0 313.320496 32221.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016347865 PEPMASS=304.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C16H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(14-20)16(18)19/h15,17,20H,2-14H2,1H3,(H,18,19) INCHIAUX=QCYMZTUWAPNJFK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347865 SCANS=4838 50.058552 5983.469727 56.050381 9978.787109 57.070709 308013.96875 57.073399 5832.276855 57.074821 6369.697754 58.9958 123479.757812 61.011349 6022.090332 64.555138 9175.710938 69.070549 8690.355469 70.065826 27091.347656 71.086197 344504.25 71.089867 6229.118164 76.017937 9674.969727 76.022171 173871.65625 76.055733 18890.794922 83.086311 5913.75 84.044983 8177.23584 85.011909 4586.745605 85.101677 291338.625 86.990402 343213.09375 86.995033 5304.036621 86.995903 7731.032715 88.039742 34044.699219 90.031914 8129.411621 90.037613 200741.34375 92.548592 9984.423828 92.554527 9845.621094 97.101097 6093.777344 99.116997 9839.519531 102.055252 8319.220703 105.000717 445822.65625 105.006462 4295.120605 118.031883 10664.733398 122.027023 267281.03125 131.220779 4042.756836 142.752106 4292.454102 145.03154 8684.473633 160.305222 5459.180176 175.725739 4987.307617 198.222519 10992.070312 200.198318 19203.613281 200.206131 13468.454102 200.236908 2616545.0 210.221359 5960.205566 212.2211 5923.80127 212.236679 320392.21875 224.236679 50763.988281 232.208496 32508.755859 252.234863 5497.819336 258.167084 25974.900391 258.224487 4176539.0 258.268555 22307.734375 258.280823 21485.939453 270.242126 361293.0625 282.112823 4468.523926 286.21875 14808.863281 304.094513 8195.743164 304.156097 55238.164062 304.229736 8950739.0 304.287018 47555.140625 304.30304 54575.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016347866 PEPMASS=304.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C16H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(14-20)16(18)19/h15,17,20H,2-14H2,1H3,(H,18,19) INCHIAUX=QCYMZTUWAPNJFK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347866 SCANS=4839 52.893688 12571.736328 56.050388 24371.0625 57.070721 533663.6875 58.9958 180904.28125 64.555054 21033.833984 70.065697 34504.539062 71.086212 634917.875 76.022186 294597.96875 76.055962 34792.738281 76.518143 13640.735352 85.096603 26775.689453 85.101677 491703.5 86.990387 503958.34375 88.039726 50910.707031 90.032593 23020.203125 90.037697 314109.09375 92.554153 38363.03125 99.116966 29628.96875 103.888359 15745.305664 105.000748 651571.4375 105.070259 22100.496094 108.193832 14283.681641 122.027039 428213.4375 169.755997 14664.172852 188.60614 16757.787109 198.221039 32253.617188 200.198425 27582.787109 200.236938 4487787.5 201.24054 17789.675781 212.236771 555958.25 212.257263 25283.962891 217.588577 15267.737305 224.236694 101836.664062 232.208603 61056.636719 242.283173 28759.199219 258.224487 6792442.5 263.239594 28023.693359 270.24234 608909.5625 286.220184 18016.742188 304.229736 16054773.0 304.286041 134293.953125 304.300262 97834.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016347867 PEPMASS=423.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C19H38N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-17(19(24)25)15-27-26-14-16(20)18(22)23/h16-17,21H,2-15,20H2,1H3,(H,22,23)(H,24,25)/t16?,17-/m0/s1 INCHIAUX=YYAPRYXNNSKAGI-DJNXLDHESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347867 SCANS=4840 54.46344 5660.922852 55.055038 21532.021484 56.05027 11712.226562 57.068298 7823.643066 57.070679 47263.703125 58.03907 6838.385742 60.045269 16001.931641 60.15279 5917.499023 62.00671 21598.931641 62.99358 5531.38916 64.001244 5722.371094 64.474442 6028.384766 69.067253 8060.073242 69.070557 75292.492188 70.110947 5948.571289 71.086273 50561.390625 71.938629 5788.974609 74.006561 35003.625 74.020416 7556.112793 74.024307 95969.390625 74.61808 5876.300293 75.552116 15917.797852 76.022034 16269.392578 81.070183 11679.327148 83.085968 95643.328125 85.101677 49703.28125 86.989693 8123.328613 87.026947 15540.004883 88.02198 64131.863281 88.039772 476177.6875 88.044701 11580.390625 90.037407 16096.802734 92.552307 38080.039062 95.085983 13260.15332 97.101578 121120.71875 105.000542 32669.9375 107.992561 6274.129395 109.101593 17210.498047 111.11692 54786.558594 120.011429 284747.65625 122.026962 33849.261719 131.117691 22690.257812 134.026749 22913.369141 136.972031 19113.636719 146.173569 8513.336914 151.983215 327447.875 153.998535 29425.642578 163.283463 7125.61084 173.554993 7805.859375 177.999039 8111.779785 196.20546 16363.40625 198.202164 15592.244141 198.221313 1039562.5 200.236893 297795.3125 205.993805 19926.734375 210.221497 68177.914062 212.237244 12624.820312 213.16658 14338.208008 222.221313 14623.174805 224.004257 26945.625 224.237091 31183.076172 226.252777 10722.657227 230.192963 14621.806641 256.20813 477826.90625 256.227386 475796.34375 258.224274 35930.5625 268.225555 14262.203125 270.242157 411088.5625 274.218353 19689.394531 284.203766 9246.036133 290.196503 19924.306641 302.122375 16905.136719 302.142853 50607.003906 302.156769 37819.578125 302.214142 6866364.5 302.271301 37211.152344 302.285645 47721.40625 302.306366 16421.939453 302.326294 10776.459961 304.230743 47737.785156 334.185791 30868.328125 336.201965 239833.21875 336.232086 5179.950684 377.230682 9937.30957 406.207397 8831.916992 423.233643 1902294.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347868 PEPMASS=445.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C19H38N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-17(19(24)25)15-27-26-14-16(20)18(22)23/h16-17,21H,2-15,20H2,1H3,(H,22,23)(H,24,25)/t16?,17-/m0/s1 INCHIAUX=YYAPRYXNNSKAGI-DJNXLDHESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347868 SCANS=4841 51.161819 1924.157104 52.778198 2098.993896 54.81588 2129.65918 67.598213 2382.405273 71.98259 6195.195801 76.936234 2236.238525 84.826828 2472.254395 85.018806 11176.363281 86.01532 16399.460938 90.135483 2100.114014 90.97715 2689.895996 92.551826 3718.951904 97.447304 2488.510986 114.091423 19998.998047 124.033371 2406.551758 131.117783 66118.523438 141.993439 5044.525879 153.099579 42653.496094 175.98053 17614.857422 216.031189 7830.998047 324.19635 6342.065918 346.805298 2780.360352 382.441345 5201.389648 383.443359 43540.472656 385.450653 11962.875977 437.701416 3224.813965 445.214935 57453.1875 445.444458 189686.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347869 PEPMASS=423.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C19H38N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-17(19(24)25)15-27-26-14-16(20)18(22)23/h16-17,21H,2-15,20H2,1H3,(H,22,23)(H,24,25)/t16-,17?/m0/s1 INCHIAUX=YYAPRYXNNSKAGI-BHWOMJMDSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347869 SCANS=4842 54.46344 5660.922852 55.055038 21532.021484 56.05027 11712.226562 57.068298 7823.643066 57.070679 47263.703125 58.03907 6838.385742 60.045269 16001.931641 60.15279 5917.499023 62.00671 21598.931641 62.99358 5531.38916 64.001244 5722.371094 64.474442 6028.384766 69.067253 8060.073242 69.070557 75292.492188 70.110947 5948.571289 71.086273 50561.390625 71.938629 5788.974609 74.006561 35003.625 74.020416 7556.112793 74.024307 95969.390625 74.61808 5876.300293 75.552116 15917.797852 76.022034 16269.392578 81.070183 11679.327148 83.085968 95643.328125 85.101677 49703.28125 86.989693 8123.328613 87.026947 15540.004883 88.02198 64131.863281 88.039772 476177.6875 88.044701 11580.390625 90.037407 16096.802734 92.552307 38080.039062 95.085983 13260.15332 97.101578 121120.71875 105.000542 32669.9375 107.992561 6274.129395 109.101593 17210.498047 111.11692 54786.558594 120.011429 284747.65625 122.026962 33849.261719 131.117691 22690.257812 134.026749 22913.369141 136.972031 19113.636719 146.173569 8513.336914 151.983215 327447.875 153.998535 29425.642578 163.283463 7125.61084 173.554993 7805.859375 177.999039 8111.779785 196.20546 16363.40625 198.202164 15592.244141 198.221313 1039562.5 200.236893 297795.3125 205.993805 19926.734375 210.221497 68177.914062 212.237244 12624.820312 213.16658 14338.208008 222.221313 14623.174805 224.004257 26945.625 224.237091 31183.076172 226.252777 10722.657227 230.192963 14621.806641 256.20813 477826.90625 256.227386 475796.34375 258.224274 35930.5625 268.225555 14262.203125 270.242157 411088.5625 274.218353 19689.394531 284.203766 9246.036133 290.196503 19924.306641 302.122375 16905.136719 302.142853 50607.003906 302.156769 37819.578125 302.214142 6866364.5 302.271301 37211.152344 302.285645 47721.40625 302.306366 16421.939453 302.326294 10776.459961 304.230743 47737.785156 334.185791 30868.328125 336.201965 239833.21875 336.232086 5179.950684 377.230682 9937.30957 406.207397 8831.916992 423.233643 1902294.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347870 PEPMASS=445.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C19H38N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-17(19(24)25)15-27-26-14-16(20)18(22)23/h16-17,21H,2-15,20H2,1H3,(H,22,23)(H,24,25)/t16-,17?/m0/s1 INCHIAUX=YYAPRYXNNSKAGI-BHWOMJMDSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347870 SCANS=4843 51.161819 1924.157104 52.778198 2098.993896 54.81588 2129.65918 67.598213 2382.405273 71.98259 6195.195801 76.936234 2236.238525 84.826828 2472.254395 85.018806 11176.363281 86.01532 16399.460938 90.135483 2100.114014 90.97715 2689.895996 92.551826 3718.951904 97.447304 2488.510986 114.091423 19998.998047 124.033371 2406.551758 131.117783 66118.523438 141.993439 5044.525879 153.099579 42653.496094 175.98053 17614.857422 216.031189 7830.998047 324.19635 6342.065918 346.805298 2780.360352 382.441345 5201.389648 383.443359 43540.472656 385.450653 11962.875977 437.701416 3224.813965 445.214935 57453.1875 445.444458 189686.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016347871 PEPMASS=257.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C16H36N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h18H,2-17H2,1H3 INCHIAUX=CAXOBEKINBCNQB-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347871 SCANS=4844 57.068371 153608.671875 57.070889 373542.40625 58.065941 9607301.0 58.795712 186427.4375 60.066002 384406.9375 64.322411 416003.96875 68.6474 219576.015625 70.066116 396362.21875 71.086311 267651.1875 71.740936 229573.5 72.081268 514804.59375 73.53524 173858.703125 78.604286 181211.625 92.551987 1319828.5 93.800629 180566.703125 109.582153 215157.09375 121.40583 218755.3125 126.79023 176187.578125 200.236893 2391668.75 212.236618 6295464.0 226.253159 296701.75 240.20256 489881.5625 240.217178 1522473.125 240.227295 913144.875 240.26799 210604512.0 240.308426 1433388.625 240.318344 1597927.0 240.333054 457197.40625 251.610321 210955.90625 257.237396 1271521.25 257.294495 205917408.0 257.338165 1133942.375 257.350861 1247343.25 260.609039 195448.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016347872 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-19(20(26)27)16-15-18-25-21(22-2)23-3/h19,24H,4-18H2,1-3H3,(H,26,27)(H2,22,23,25)/t19-/m0/s1 INCHIAUX=HCMRSASZBRAAKS-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347872 SCANS=4845 52.105881 63836.316406 57.070969 108948.445312 70.062027 200799.625 70.065826 3861373.25 71.05011 160384.9375 71.061028 645807.625 71.086212 124366.71875 71.428917 98940.742188 72.045067 147534.09375 72.081467 1023514.0625 84.08136 286510.6875 88.087402 20855336.0 92.55101 429788.4375 96.336533 198500.9375 97.076263 743377.0625 98.060349 511894.90625 113.071114 2259849.25 115.086517 166562.765625 116.070686 1180867.625 128.070404 185932.453125 140.117798 420471.1875 141.065292 180416.5625 141.101944 1095725.5 142.133774 2030190.875 142.14357 53093.203125 158.092163 108919.109375 158.118271 282526.1875 158.12851 16097769.0 168.113647 188070.578125 177.937256 89097.023438 186.123306 1607318.375 200.237152 2111607.75 252.267975 18679474.0 254.283615 29876666.0 270.278961 246831.0625 279.279419 544138.3125 280.26239 208620.9375 294.290466 414537.96875 295.273468 676019.75 296.254486 227208.15625 296.30542 5323741.0 297.289368 4335299.5 298.273315 40802920.0 298.342773 252724.90625 305.82605 93166.1875 315.299377 258853.8125 323.268036 234429.59375 340.295197 7119728.5 340.328918 167313.25 341.362885 2221500.0 367.342957 517031.25 385.248932 599348.0625 385.269836 422168.59375 385.352783 100221712.0 385.432007 643344.6875 385.455719 675113.4375 385.485992 299853.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016347873 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-19(20(26)27)16-15-18-25-21(22-2)23-3/h19,24H,4-18H2,1-3H3,(H,26,27)(H2,22,23,25)/t19-/m0/s1 INCHIAUX=HCMRSASZBRAAKS-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347873 SCANS=4846 56.342041 34182.355469 58.042809 29470.957031 60.457111 30037.050781 61.680611 31226.820312 63.37254 29307.703125 70.065842 716465.4375 71.060783 142924.140625 72.081467 187173.5 72.084579 36775.257812 82.440857 31910.978516 84.081398 83821.429688 85.076401 34408.105469 88.087433 3634241.25 88.092583 60342.675781 92.550171 134176.328125 96.336632 74952.695312 97.076134 109703.507812 98.060181 66985.820312 113.071213 393735.625 116.070793 231472.921875 116.717682 31943.501953 140.117767 85213.96875 140.241379 31969.580078 141.101898 160069.296875 142.133835 428055.21875 158.128555 2833949.75 158.147919 47282.203125 163.097504 34294.835938 186.123505 275736.3125 200.23735 400074.84375 230.487061 36475.976562 252.268021 3232656.75 254.283722 4924159.0 279.278015 93977.585938 280.263092 45660.507812 294.290039 38466.28125 295.273346 108902.257812 296.305176 917223.75 297.289337 801079.8125 298.273468 7378524.0 298.343872 58178.320312 323.269073 80605.375 340.294952 1385000.625 340.326752 33811.761719 341.363068 447731.90625 367.342499 92936.132812 382.220551 36077.320312 385.250641 133485.125 385.352936 20267958.0 385.456909 164552.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347874 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C21H44N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-25(3)21(23-2)24-17-15-16-19(22)20(26)27/h19H,4-18,22H2,1-3H3,(H,23,24)(H,26,27)/t19-/m0/s1 INCHIAUX=GFQYWXHZQPWGQD-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347874 SCANS=4847 52.105881 63836.316406 57.070969 108948.445312 70.062027 200799.625 70.065826 3861373.25 71.05011 160384.9375 71.061028 645807.625 71.086212 124366.71875 71.428917 98940.742188 72.045067 147534.09375 72.081467 1023514.0625 84.08136 286510.6875 88.087402 20855336.0 92.55101 429788.4375 96.336533 198500.9375 97.076263 743377.0625 98.060349 511894.90625 113.071114 2259849.25 115.086517 166562.765625 116.070686 1180867.625 128.070404 185932.453125 140.117798 420471.1875 141.065292 180416.5625 141.101944 1095725.5 142.133774 2030190.875 142.14357 53093.203125 158.092163 108919.109375 158.118271 282526.1875 158.12851 16097769.0 168.113647 188070.578125 177.937256 89097.023438 186.123306 1607318.375 200.237152 2111607.75 252.267975 18679474.0 254.283615 29876666.0 270.278961 246831.0625 279.279419 544138.3125 280.26239 208620.9375 294.290466 414537.96875 295.273468 676019.75 296.254486 227208.15625 296.30542 5323741.0 297.289368 4335299.5 298.273315 40802920.0 298.342773 252724.90625 305.82605 93166.1875 315.299377 258853.8125 323.268036 234429.59375 340.295197 7119728.5 340.328918 167313.25 341.362885 2221500.0 367.342957 517031.25 385.248932 599348.0625 385.269836 422168.59375 385.352783 100221712.0 385.432007 643344.6875 385.455719 675113.4375 385.485992 299853.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016347875 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C21H44N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-25(3)21(23-2)24-17-15-16-19(22)20(26)27/h19H,4-18,22H2,1-3H3,(H,23,24)(H,26,27)/t19-/m0/s1 INCHIAUX=GFQYWXHZQPWGQD-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347875 SCANS=4848 56.342041 34182.355469 58.042809 29470.957031 60.457111 30037.050781 61.680611 31226.820312 63.37254 29307.703125 70.065842 716465.4375 71.060783 142924.140625 72.081467 187173.5 72.084579 36775.257812 82.440857 31910.978516 84.081398 83821.429688 85.076401 34408.105469 88.087433 3634241.25 88.092583 60342.675781 92.550171 134176.328125 96.336632 74952.695312 97.076134 109703.507812 98.060181 66985.820312 113.071213 393735.625 116.070793 231472.921875 116.717682 31943.501953 140.117767 85213.96875 140.241379 31969.580078 141.101898 160069.296875 142.133835 428055.21875 158.128555 2833949.75 158.147919 47282.203125 163.097504 34294.835938 186.123505 275736.3125 200.23735 400074.84375 230.487061 36475.976562 252.268021 3232656.75 254.283722 4924159.0 279.278015 93977.585938 280.263092 45660.507812 294.290039 38466.28125 295.273346 108902.257812 296.305176 917223.75 297.289337 801079.8125 298.273468 7378524.0 298.343872 58178.320312 323.269073 80605.375 340.294952 1385000.625 340.326752 33811.761719 341.363068 447731.90625 367.342499 92936.132812 382.220551 36077.320312 385.250641 133485.125 385.352936 20267958.0 385.456909 164552.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347876 PEPMASS=433.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C21H40N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-17(20(25)26)13-14-19(24)23-18(16-29)21(27)28/h17-18,22,29H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t17-,18-/m0/s1 INCHIAUX=FZDYLZKLZUGARX-ROUUACIJSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347876 SCANS=4849 52.337421 16251.453125 56.099731 17972.287109 56.283741 15753.628906 57.07085 125235.125 58.995911 29219.992188 70.065697 40032.277344 71.086273 182897.90625 76.022141 80633.484375 78.061813 25103.933594 80.871399 18357.763672 84.04493 2078210.75 84.048798 37288.804688 85.028961 68063.992188 85.101753 142941.71875 86.060722 30312.625 86.990356 76356.335938 92.551292 82707.023438 98.060371 2235597.75 102.055191 153520.1875 105.0009 179612.71875 108.315804 25178.4375 122.027031 573998.25 124.949677 18901.080078 126.036743 20101.816406 130.049789 7797269.0 142.031937 1011774.625 142.317947 20019.958984 170.026932 66244.789062 188.037323 3091955.75 200.237183 234525.515625 201.240906 47020.414062 216.032272 342370.78125 234.042603 5054952.0 238.252487 436521.21875 260.240723 101814.742188 261.243042 194013.703125 266.190063 23849.373047 266.247284 5912010.0 267.252686 29275.818359 284.257751 799191.75 284.289246 28429.755859 308.304535 40781.191406 312.157318 35886.5625 312.178284 110430.515625 312.252563 15233214.0 312.31308 62321.460938 312.327911 99645.039062 312.350616 32760.431641 324.897919 22732.046875 330.263062 322635.03125 369.256439 80531.601562 387.266846 1105238.5 415.261658 341779.375 433.272186 11114425.0 433.432953 50004.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016347877 PEPMASS=433.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C21H40N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-17(20(25)26)13-14-19(24)23-18(16-29)21(27)28/h17-18,22,29H,2-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t17-,18-/m0/s1 INCHIAUX=FZDYLZKLZUGARX-ROUUACIJSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347877 SCANS=4850 54.768749 104022.96875 57.070641 246668.15625 63.92514 108348.289062 64.873871 94320.726562 66.271851 75896.070312 71.086227 316998.90625 76.022217 137688.546875 76.031792 83888.5 84.039818 167362.046875 84.044937 3473701.0 84.048843 61270.257812 85.101639 284251.28125 85.794403 91360.515625 86.990349 204983.5 90.247063 105286.398438 92.552399 183264.75 98.060417 4291308.0 98.066917 189565.234375 102.055229 336550.84375 105.000679 304796.15625 122.027107 1227683.75 130.049835 15261696.0 140.610794 115564.867188 142.032089 2187795.0 170.026215 154852.40625 188.037399 5785880.5 200.237259 466695.53125 216.032257 580851.0 234.042664 10030959.0 238.252747 994204.875 266.247345 11539539.0 266.277435 185843.875 279.338806 106791.1875 284.256592 535635.875 299.461426 94483.710938 312.252655 33365266.0 330.263214 764820.875 331.417419 103215.273438 343.022797 129101.3125 369.254333 156906.734375 387.266937 2473109.0 415.262543 257455.953125 433.272278 26883104.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347878 PEPMASS=362.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C19H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-16(14-21)18(24)19(25)17(23)15-22/h14,16-20,22-25H,2-13,15H2,1H3/t16-,17+,18+,19+/m0/s1 INCHIAUX=BWLNEEHZJDKVCX-WJFTUGDTSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347878 SCANS=4851 50.23785 11650.866211 52.039169 11597.317383 56.050301 16784.21875 57.034248 18815.130859 57.070881 173982.546875 57.761108 12455.011719 60.044922 61730.601562 68.050034 17495.421875 69.033913 71037.28125 69.070328 14631.128906 69.108223 16170.803711 70.06559 51768.566406 71.086197 233545.84375 72.041397 20848.876953 72.045067 319195.53125 73.02903 18803.140625 74.060562 95746.398438 79.040024 15504.705078 80.050034 19569.857422 81.034088 32101.34375 82.065666 23705.75 83.049583 24172.306641 83.085854 23051.033203 84.044777 87072.96875 84.081383 17063.947266 85.028793 207183.734375 85.101624 247292.09375 86.060333 155924.234375 86.067581 47401.832031 90.590881 14121.762695 92.550591 123727.53125 96.044579 55976.085938 97.028931 103801.984375 98.060226 145165.25 99.044197 52372.332031 102.054871 46409.453125 107.263313 16930.134766 109.02845 29304.298828 110.059937 35877.472656 112.075829 37427.292969 114.055267 38160.820312 115.038712 34896.746094 116.070198 24169.294922 122.711288 17738.947266 126.054871 141744.0625 127.038757 112032.34375 128.070633 24977.466797 140.07019 74831.257812 143.057938 40755.304688 144.065308 123439.679688 158.080765 114339.867188 162.075287 111556.78125 176.091156 206371.0 198.22081 145434.84375 200.21994 32181.701172 200.236938 446621.28125 200.251526 10134.225586 210.221603 42396.496094 212.236847 394162.28125 226.252762 84632.773438 228.231644 37325.800781 236.236008 49636.042969 238.252228 552651.0625 240.232117 112075.828125 242.247177 2141930.0 250.25206 121504.125 252.231537 53733.671875 252.269333 19938.101562 254.247116 3962322.25 254.302826 28334.230469 262.253326 74056.117188 266.217621 31498.337891 266.247223 959356.9375 266.931122 19417.386719 268.262146 163175.59375 270.240662 48641.882812 272.258514 58467.457031 278.24707 777897.9375 279.254761 50762.230469 280.262878 296294.78125 282.241882 67026.882812 284.25769 208001.46875 290.245911 87046.304688 296.258362 241413.5 298.273468 178268.6875 308.25769 578862.6875 326.227722 38632.914062 326.267944 2264865.75 344.093384 28341.410156 344.1427 35323.394531 344.166626 67884.328125 344.191589 209258.078125 344.209167 165164.65625 344.278656 28630774.0 344.348114 169674.375 344.365723 203752.453125 344.390625 70552.617188 344.439941 29130.521484 362.289062 3716098.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347879 PEPMASS=362.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C19H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-16(14-21)18(24)19(25)17(23)15-22/h14,16-20,22-25H,2-13,15H2,1H3/t16-,17+,18+,19+/m0/s1 INCHIAUX=BWLNEEHZJDKVCX-WJFTUGDTSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347879 SCANS=4852 53.560059 39236.988281 55.05468 35421.964844 57.070808 227788.984375 58.168671 33877.289062 60.04491 116214.640625 62.713161 37475.722656 69.034073 61737.53125 70.065681 37783.003906 71.086243 295939.875 72.045052 400416.78125 74.06044 82987.726562 84.04464 107369.484375 85.028938 246760.96875 85.101677 283521.53125 86.060257 142801.5625 86.068047 64204.757812 92.551331 196580.734375 96.044411 77150.210938 97.028427 98954.382812 97.101387 42903.453125 98.060478 227619.171875 99.044182 59517.515625 109.028603 54313.964844 110.059929 44939.277344 111.043617 42652.996094 112.07563 69045.546875 113.918709 38749.292969 114.054787 43617.167969 115.038528 51116.40625 120.221863 37470.414062 122.060547 39234.480469 126.054939 202328.40625 127.038872 118868.984375 128.070358 53697.984375 140.070511 78557.460938 144.065125 163496.9375 158.080795 157589.921875 162.075531 170634.640625 176.091263 296323.1875 198.221222 160141.53125 200.219757 66592.898438 200.236832 666815.9375 210.221024 82073.304688 212.236908 460314.4375 226.252228 122639.335938 236.236954 58181.183594 238.252533 528384.0625 240.230804 227159.90625 242.24733 2491470.75 248.594742 41054.964844 250.252182 181720.046875 252.267075 66917.710938 254.247238 4280135.5 262.252136 108113.1875 266.247528 1048686.0 266.270813 23331.662109 266.276672 38822.625 268.263672 213832.3125 270.241516 47104.902344 272.257263 110115.289062 278.24707 919694.375 279.253815 68582.625 280.263123 440767.375 282.241882 110322.3125 284.258392 280536.9375 290.246063 71832.070312 296.258301 323314.3125 298.272614 200522.203125 308.257141 730072.1875 314.267639 61193.140625 326.268127 2751999.0 344.167023 72800.710938 344.19162 219324.59375 344.208893 140375.171875 344.278809 30776258.0 344.348328 183826.34375 344.36554 251154.703125 362.289215 7342084.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347880 PEPMASS=490.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-15-24-18(23(31)32)13-14-20(27)26-19(17-33)22(30)25-16-21(28)29/h18-19,24,33H,2-17H2,1H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32) INCHIAUX=YYHBOMQMUXPYDO-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347880 SCANS=4853 54.474171 18991.207031 54.477039 129602.953125 54.498112 7504.072754 54.5009 25507.273438 57.068459 5154.615234 57.070789 51678.363281 58.06591 12577.087891 58.995659 33044.355469 69.905144 4052.225586 70.065979 9375.583008 71.086273 61951.378906 76.022186 526527.25 76.02565 7026.080566 76.028419 6121.19043 76.039963 21126.15625 78.061577 14412.011719 80.050034 10737.15918 80.696037 4257.585938 84.044937 654094.9375 85.101723 51524.320312 86.060501 7586.663574 86.986267 4169.619629 86.990784 18541.566406 88.022171 8792.567383 92.548027 8931.736328 92.553818 9176.313477 98.060402 315099.5 98.069633 6389.599121 102.055077 17907.169922 109.07621 32590.527344 112.03923 6318.89502 114.037537 31087.5625 116.016602 418480.875 122.570831 6063.108398 124.021606 8088.916992 130.029892 12720.333008 130.04982 2365881.5 142.031967 1406124.25 144.0112 457754.8125 145.060944 10214.982422 148.060349 5836.498535 151.053406 7712.734375 161.037094 6811.063965 161.994232 9161.878906 162.021652 1840090.75 170.015121 8594.731445 170.026703 666348.9375 172.042023 8330.692383 172.096542 11800.923828 179.016159 11938.306641 179.048203 2210931.75 188.03743 113421.5625 188.055099 30583.091797 188.070633 4954.237793 198.0224 9673.477539 199.053345 225855.84375 199.068771 7897.666992 200.237045 154500.875 216.03215 40777.25 226.252579 128915.570312 227.048004 109373.78125 231.043365 16508.710938 234.041489 8914.25 238.252731 92702.71875 245.058548 1096285.25 250.25383 6280.649902 255.042648 5758.148438 266.247375 892756.0 268.167084 5027.384277 273.053528 190059.25 284.257172 45245.925781 291.063843 809249.625 294.240814 4922.366211 311.268311 7711.82666 312.135437 8675.291992 312.156189 13002.338867 312.177704 45480.574219 312.192535 39550.507812 312.252655 6265382.0 312.312378 30746.105469 312.328064 45390.710938 328.229065 25034.445312 353.282501 7197.450195 369.25589 31904.931641 387.268433 7060.728516 393.091705 5291.978027 394.439056 116884.820312 415.204681 10003.814453 415.26123 196162.546875 426.276306 22021.320312 433.272156 18879.121094 472.282959 69901.914062 488.490875 8845.641602 490.145782 15323.748047 490.293701 2556659.75 490.347382 47232.492188 490.407837 6425.941406 490.448425 20447.691406 490.508148 531114.875 490.566376 9634.623047 515.646667 5592.54541 END IONS BEGIN IONS TITLE=CCMSLIB00016347881 PEPMASS=318.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C17H35NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(13-15-21)17(19)20/h16,18,21H,2-15H2,1H3,(H,19,20)/t16-/m0/s1 INCHIAUX=YWCHUUADSGIBAS-INIZCTEOSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347881 SCANS=4854 51.37756 2204.879395 56.05035 5471.321777 57.070789 12684.470703 61.473961 1821.097534 69.070473 5563.453125 71.086197 12232.586914 72.08152 5373.229492 73.011337 6531.825684 75.495918 2273.181641 79.560127 4911.913574 81.070442 2868.793701 81.45771 2173.282959 83.086082 2568.203613 85.101624 8938.476562 90.032043 2656.621826 90.037643 47586.503906 92.033279 4911.166504 92.548759 7621.858887 92.554749 5152.977051 99.438133 2322.908203 102.055412 4151.797852 104.053223 21444.484375 109.879433 2354.044922 111.116966 3195.813965 115.037682 2529.651123 117.432533 2159.82959 118.032143 9666.78125 119.015259 2716.17749 131.118622 2428.755859 136.022446 4569.821289 136.04248 17037.880859 180.295395 2391.160156 198.220428 11931.702148 200.238129 12968.219727 214.252838 16108.689453 224.236588 2571.382568 226.25235 5894.877441 231.192123 18035.998047 238.252533 44310.246094 254.282272 3484.170898 272.240448 689583.0625 272.300446 4048.849121 284.258148 6364.591797 300.217041 14124.011719 301.205292 4252.052246 318.246796 1089355.5 318.320435 4361.486816 318.361237 41560.640625 318.862793 9721.483398 END IONS BEGIN IONS TITLE=CCMSLIB00016347882 PEPMASS=405.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C20H40N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-14-22-18(20(25)26)16-27-15-13-17(21)19(23)24/h17-18,22H,2-16,21H2,1H3,(H,23,24)(H,25,26)/t17-,18+/m0/s1 INCHIAUX=NVBPFFTWHFUTSG-ZWKOTPCHSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347882 SCANS=4855 56.050251 9119.404297 57.070759 6961.339844 70.065628 8635.978516 71.086227 16287.644531 79.234917 4269.995117 85.101593 11434.800781 88.022057 606499.4375 88.026489 8230.282227 88.034447 7237.982422 88.039742 107599.820312 89.26297 6353.799805 90.037697 6841.81543 92.553871 27466.591797 102.037308 8589.473633 102.055153 7461.927734 112.426514 4630.98877 131.117813 14487.367188 134.005951 14726.824219 134.026917 2260914.5 136.042511 15442.487305 146.027039 8963.219727 160.042496 26320.734375 161.026505 10350.564453 178.053085 6860.809082 188.037506 7914.770508 189.022202 7546.475098 200.237076 124726.789062 206.047745 48770.707031 212.236984 9344.591797 224.237274 9723.201172 226.252655 94334.101562 238.252457 1060043.625 248.522247 5079.264648 257.29303 7245.757812 270.220886 328888.28125 272.239563 60717.820312 284.257904 54857.386719 291.919922 5266.833008 301.298218 5650.586914 304.229401 95187.257812 316.229889 876472.5625 318.245209 158376.71875 359.27182 25624.935547 360.257355 6456.62793 388.249847 19145.8125 405.167023 17614.238281 405.277466 2728027.25 405.363068 14474.972656 405.387756 18021.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016347883 PEPMASS=405.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C20H40N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-14-22-18(20(25)26)13-15-27-16-17(21)19(23)24/h17-18,22H,2-16,21H2,1H3,(H,23,24)(H,25,26)/t17-,18+/m1/s1 INCHIAUX=VNYSFUJKALBZDL-MSOLQXFVSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347883 SCANS=4856 56.050251 9119.404297 57.070759 6961.339844 70.065628 8635.978516 71.086227 16287.644531 79.234917 4269.995117 85.101593 11434.800781 88.022057 606499.4375 88.026489 8230.282227 88.034447 7237.982422 88.039742 107599.820312 89.26297 6353.799805 90.037697 6841.81543 92.553871 27466.591797 102.037308 8589.473633 102.055153 7461.927734 112.426514 4630.98877 131.117813 14487.367188 134.005951 14726.824219 134.026917 2260914.5 136.042511 15442.487305 146.027039 8963.219727 160.042496 26320.734375 161.026505 10350.564453 178.053085 6860.809082 188.037506 7914.770508 189.022202 7546.475098 200.237076 124726.789062 206.047745 48770.707031 212.236984 9344.591797 224.237274 9723.201172 226.252655 94334.101562 238.252457 1060043.625 248.522247 5079.264648 257.29303 7245.757812 270.220886 328888.28125 272.239563 60717.820312 284.257904 54857.386719 291.919922 5266.833008 301.298218 5650.586914 304.229401 95187.257812 316.229889 876472.5625 318.245209 158376.71875 359.27182 25624.935547 360.257355 6456.62793 388.249847 19145.8125 405.167023 17614.238281 405.277466 2728027.25 405.363068 14474.972656 405.387756 18021.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016347884 PEPMASS=308.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C19H37N3/c1-3-4-5-6-7-8-9-10-11-12-13-15-22(2)16-14-19-17-20-18-21-19/h17-18H,3-16H2,1-2H3,(H,20,21) INCHIAUX=QCRADLXIRMLPCN-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347884 SCANS=4857 51.606041 528076.875 56.050209 1136800.875 61.145241 600814.1875 68.050049 2373157.5 77.074562 2295794.0 84.531143 695496.375 92.548477 1390825.25 92.554443 1597533.875 96.069237 942579.9375 97.063187 2541671.5 97.076393 395391712.0 97.086487 2338918.0 97.089218 2507601.0 97.101044 905412.5625 109.07621 149687712.0 126.102592 2401591.25 206.062027 677596.6875 212.237 19198934.0 228.394211 697482.0 250.250839 1040795.5 306.289093 9406371.0 308.230988 7609322.5 308.247498 4953923.5 308.305237 1135765632.0 308.363831 7604737.0 308.378784 8367692.5 308.400574 2905205.0 308.420044 1350650.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347885 PEPMASS=308.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C19H37N3/c1-3-4-5-6-7-8-9-10-11-12-13-15-22(2)16-14-19-17-20-18-21-19/h17-18H,3-16H2,1-2H3,(H,20,21) INCHIAUX=QCRADLXIRMLPCN-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347885 SCANS=4858 54.372028 90092.484375 56.050362 119158.101562 56.583328 75242.3125 58.117161 85989.710938 64.669708 97739.59375 65.389618 96529.273438 68.050179 233006.53125 69.687263 103128.085938 77.0746 344790.75 92.55098 495824.25 96.069481 164481.890625 97.063148 383493.1875 97.076393 55320256.0 97.081253 820905.5625 97.086411 347550.46875 97.089447 370578.4375 109.076233 19262250.0 126.102493 429180.59375 132.026581 114963.226562 138.2453 105014.695312 191.291641 107231.3125 209.453339 128286.609375 212.236801 2214949.75 250.251587 137716.984375 300.974457 105169.078125 305.713257 161411.265625 306.289459 1447328.625 308.168182 188427.671875 308.189911 209048.171875 308.230621 1129082.625 308.246277 483455.46875 308.305237 163126256.0 308.363525 1194872.375 308.37854 1188388.0 308.400513 491022.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347886 PEPMASS=352.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H37N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23(18)2/h16-17,19,22H,3-15H2,1-2H3,(H,24,25)/t19-/m0/s1 INCHIAUX=ZKMFJKWTTVSHCE-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347886 SCANS=4859 54.588181 52086.675781 55.978439 48127.753906 56.050129 96404.234375 68.050247 89178.953125 77.074921 113917.515625 82.053596 46226.398438 82.065666 45489.921875 83.060898 3683595.75 83.06501 62651.746094 88.039658 86602.390625 88.072128 140921.359375 92.554024 68313.640625 94.715332 49388.921875 95.060654 277804.5625 96.068573 5799231.5 97.07637 12697233.0 97.08123 220152.15625 99.092117 91572.375 107.060364 63000.035156 109.060997 103018.03125 109.076218 18223548.0 110.07148 1620107.0 111.09185 77424.953125 123.054947 93825.289062 124.086899 11565810.0 125.070862 733283.5 125.094704 7620777.0 126.102501 3564551.25 135.055634 63110.78125 141.065689 590426.625 153.065552 5576497.5 154.723801 55521.597656 212.237991 122857.742188 226.25206 695641.1875 238.250946 71079.109375 250.251724 187482.671875 267.278168 350466.53125 277.263458 210146.984375 291.27948 75972.773438 306.288605 110847.570312 308.188263 92946.523438 308.230743 373458.40625 308.247253 180823.375 308.305176 54833616.0 308.378601 377770.375 334.284241 1492527.875 352.151093 88762.007812 352.294983 66284440.0 352.385376 390994.8125 352.412231 189412.28125 352.463348 101315.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016347887 PEPMASS=352.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H37N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23(18)2/h16-17,19,22H,3-15H2,1-2H3,(H,24,25)/t19-/m0/s1 INCHIAUX=ZKMFJKWTTVSHCE-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:873 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347887 SCANS=4860 55.29147 35392.820312 56.05014 70657.71875 59.566792 31931.347656 66.102768 36218.035156 68.050591 49099.496094 75.982651 35805.71875 77.075073 62440.324219 82.065407 57980.140625 83.060867 1634781.0 88.072098 80099.445312 89.24128 39353.980469 92.550407 179985.453125 93.690742 41115.660156 95.060966 113315.882812 96.062286 99807.976562 96.06855 2752773.0 96.075073 56199.398438 97.076378 5323113.5 108.402237 60511.9375 109.076202 8579409.0 110.07151 734312.8125 111.011848 46561.402344 111.091721 56870.402344 121.246841 45829.441406 124.086868 5673267.0 125.071037 364747.84375 125.080788 59351.316406 125.094704 3626815.25 126.093201 87882.046875 126.102493 1559766.125 140.613876 49624.957031 141.065491 218689.84375 153.065552 2560209.75 153.078064 93019.34375 189.396027 48629.203125 212.23642 65266.304688 226.251862 307906.71875 238.252167 47232.734375 250.2509 79250.789062 267.278442 170621.453125 277.262054 89065.257812 306.291626 114945.40625 308.231262 174089.640625 308.248444 120470.28125 308.305115 27105406.0 308.378265 171497.265625 334.284332 676436.375 352.294922 35117568.0 352.385986 236507.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016347888 PEPMASS=352.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H37N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23(18)2/h16-17,19,22H,3-15H2,1-2H3,(H,24,25)/t19-/m0/s1 INCHIAUX=ZKMFJKWTTVSHCE-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347888 SCANS=4861 54.297329 258187.125 55.53371 260564.984375 56.050282 367238.3125 68.04998 407635.15625 75.521217 280680.53125 77.074913 588379.9375 83.060928 20332066.0 88.071922 545473.0625 90.58107 290959.96875 92.548523 781321.3125 92.554413 756764.1875 95.060928 1243840.0 96.068611 35166156.0 96.074966 752292.8125 97.076424 69221344.0 109.076263 100246808.0 110.071503 9929124.0 122.727013 319001.28125 123.055351 605230.0 124.086952 60170468.0 125.071167 2883935.25 125.094749 41612960.0 126.102592 17658784.0 141.065887 2420146.0 153.055374 437985.875 153.065643 27728496.0 211.410034 333273.53125 212.237534 1258067.625 226.252045 2892357.0 250.252365 962008.875 267.278992 1702303.25 277.26355 814636.75 291.278503 536265.0625 295.470917 372737.125 306.290527 626511.0 308.231171 1766863.375 308.248779 1438241.0 308.305298 265938608.0 308.379486 1639526.125 334.28421 6451543.0 352.204681 1715678.75 352.295135 291305120.0 352.386292 1737859.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347889 PEPMASS=274.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Tridecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCSC INCHI=InChI=1S/C16H35NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18-2/h17H,3-16H2,1-2H3 INCHIAUX=KWYBPOOUIUJSNQ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347889 SCANS=4862 58.99535 44011.9375 75.018272 135497.96875 75.019974 138164.203125 75.026901 23993430.0 76.69342 38622.941406 83.594414 38465.304688 85.422447 33758.652344 86.370453 43940.304688 91.989548 37456.027344 92.551933 119472.40625 102.408043 41379.027344 103.241417 38215.851562 127.10762 36362.867188 206.661652 45723.386719 214.252991 242626.609375 226.252594 364396.90625 274.255554 9761378.0 274.318359 65348.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016347890 PEPMASS=313.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C19H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18-21-19(2)22/h20H,3-18H2,1-2H3,(H,21,22) INCHIAUX=XLERTXKYRVCCDA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347890 SCANS=4863 50.55307 25647.693359 53.3274 25358.402344 57.070992 31737.595703 60.04509 43765.648438 64.787247 30031.992188 66.414421 29506.900391 71.086571 37526.113281 72.045013 738297.0 72.077309 37865.453125 72.081444 1258429.125 72.084747 19831.242188 72.085617 35185.222656 78.328346 92982.648438 85.101334 51676.117188 92.548813 73887.617188 92.55468 54841.78125 96.229248 34434.984375 98.096489 44494.082031 111.303108 32461.855469 114.074966 76438.601562 114.091454 11848588.0 114.108139 96082.382812 117.147087 33609.492188 165.861877 31160.386719 200.237015 512111.875 209.054199 35736.683594 212.236328 187784.203125 254.283539 5926372.0 266.283173 74018.09375 267.286896 1159365.0 296.293793 374300.71875 313.222351 108488.546875 313.243347 272855.71875 313.320496 46764628.0 313.395935 328181.6875 335.306793 35220.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016347891 PEPMASS=313.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C19H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18-21-19(2)22/h20H,3-18H2,1-2H3,(H,21,22) INCHIAUX=XLERTXKYRVCCDA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347891 SCANS=4864 50.036819 11108.147461 52.891521 10389.324219 57.070831 15167.791016 60.045231 30097.275391 69.844414 10016.214844 71.08625 21080.785156 72.041313 21662.017578 72.04512 234323.0 72.081497 384223.8125 72.085571 13873.725586 78.328529 33717.101562 84.458939 12339.433594 85.101768 14809.928711 92.55381 14021.148438 104.701088 11434.543945 107.200783 12482.929688 114.075378 24025.224609 114.091507 3670600.75 114.127777 31057.816406 124.287888 13119.170898 129.337204 13439.789062 151.008987 13423.75293 193.415665 12842.112305 200.236801 177366.921875 200.253525 16897.587891 212.236557 33951.199219 240.269135 16355.670898 252.267761 20152.724609 254.283707 1967220.375 266.284241 30242.457031 267.287048 730711.1875 296.294006 152560.203125 313.243652 98999.945312 313.320801 14509721.0 313.396454 82213.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016347892 PEPMASS=313.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C19H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18-21-19(2)22/h20H,3-18H2,1-2H3,(H,21,22) INCHIAUX=XLERTXKYRVCCDA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:4572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347892 SCANS=4865 54.08231 1647.740234 55.731991 1769.580078 57.211929 1976.013184 58.007229 1846.059326 61.959641 1814.742188 66.385292 2039.892334 67.054947 2290.844971 72.044991 5125.187012 72.081413 10781.373047 72.351898 2641.157227 75.114616 1938.144897 81.070084 2994.957764 90.154083 2136.482178 91.054619 10980.34668 92.550148 3489.491699 95.08593 3640.721191 97.064667 2092.078125 98.984177 3087.772217 99.080711 2879.440918 99.381599 1979.38855 103.137932 1865.922729 103.287804 2276.343994 109.101128 4446.963379 113.096046 3333.231689 114.083237 4046.011719 114.09153 127465.382812 114.098068 1522.628784 114.100014 2753.908936 121.101318 3101.307373 131.069717 2159.306396 133.101028 2264.902588 135.11705 2682.913574 149.022919 9423.723633 184.205795 3647.459717 200.237122 4925.169922 212.238251 2371.511719 254.283768 61216.953125 267.287628 12581.319336 277.215515 9233.741211 295.224396 10755.499023 296.292908 4715.688965 313.320618 482168.5625 313.354401 10639.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016347893 PEPMASS=258.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18/h17-18H,2-16H2,1H3 INCHIAUX=XPUQQPCMQMTKHQ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347893 SCANS=4866 51.72448 17647.976562 54.091709 13866.931641 57.070759 89019.585938 57.46109 19613.347656 58.06599 740975.375 59.062851 25186.265625 59.06929 130468.789062 60.317089 29389.164062 64.568558 59156.183594 64.573349 32675.169922 64.678673 21706.482422 71.086113 66540.328125 72.081413 37689.613281 72.191818 22952.398438 72.847427 17161.480469 76.076401 209216.921875 81.677063 18857.957031 85.101601 60890.457031 92.550819 62853.085938 98.032158 17661.5625 200.237076 41645.527344 201.240143 129938.351562 212.236588 146099.9375 213.240402 405088.15625 240.268311 970564.5 240.293381 33222.683594 241.2202 93149.15625 241.231689 59465.253906 241.2715 16064378.0 241.322754 96797.242188 241.336365 30054.162109 258.222931 164560.546875 258.23468 111930.890625 258.278564 17783794.0 258.298645 12664767.0 258.341736 98988.328125 258.353943 149142.703125 258.369598 52586.066406 258.385132 51053.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016347894 PEPMASS=258.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C16H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18/h17-18H,2-16H2,1H3 INCHIAUX=XPUQQPCMQMTKHQ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347894 SCANS=4867 51.779079 102331.101562 57.07069 547428.625 58.063358 87892.21875 58.06591 1158889.875 64.568291 472133.03125 69.259109 75621.109375 71.08622 653705.5625 72.081444 177908.53125 76.076286 1738625.75 85.101738 532185.3125 92.549889 471877.71875 96.037849 73693.351562 130.12439 89228.734375 157.482758 95526.90625 199.849274 90509.648438 200.236725 270230.53125 212.236755 880241.4375 240.242355 167041.9375 240.268036 6097995.5 240.292953 208688.875 258.173431 210875.921875 258.205383 430409.15625 258.221802 1272829.75 258.234497 973226.6875 258.278534 193021360.0 258.323547 1188886.875 258.335144 1327889.5 258.351776 432116.0625 258.368347 279293.125 272.458984 92719.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347895 PEPMASS=271.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C17H38N2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18/h19H,2-18H2,1H3 INCHIAUX=XHPRSKOAZXQYIK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347895 SCANS=4868 50.676361 63810.992188 57.070938 105119.53125 61.589821 72314.335938 63.570339 83602.773438 72.081467 17977608.0 92.548927 264541.53125 92.555321 164432.921875 200.237122 765310.8125 254.228577 309909.125 254.283722 46860660.0 271.28714 241284.0 271.310181 16077910.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347896 PEPMASS=344.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C19H37NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-18(19(21)22)17-23-16-4-2/h4,18,20H,2-3,5-17H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=KRVXYOJMVNQJDD-SFHVURJKSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347896 SCANS=4869 51.228939 69603.234375 68.594162 62644.644531 73.011292 8711782.0 73.014839 105126.265625 73.173653 63506.175781 81.490578 62699.417969 83.873993 56454.160156 86.990356 91342.273438 92.551353 482598.8125 99.026459 201443.0 145.031525 23680354.0 164.807251 67022.078125 200.237015 656363.3125 212.236633 218027.546875 223.310013 77347.171875 256.208313 925440.4375 258.224487 217717.84375 270.242249 803327.9375 302.213837 576763.6875 344.260681 7936065.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347897 PEPMASS=344.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C19H37NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-18(19(21)22)17-23-16-4-2/h4,18,20H,2-3,5-17H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=KRVXYOJMVNQJDD-SFHVURJKSA-N PUBMED=Tridecanal_Amine_batch5_P5_A6.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347897 SCANS=4870 53.361549 2167.518799 54.847462 2233.371094 57.070721 11803.367188 58.812019 2545.5625 60.99165 3809.394775 69.070732 3754.366211 71.086189 12650.998047 73.01133 199139.65625 73.014473 3524.37085 73.029022 3180.74585 74.006943 2196.385254 74.010643 12276.706055 74.014648 51816.339844 75.007103 437349.8125 75.013977 5907.901855 75.018112 4198.210449 80.639137 2362.69165 83.085922 3425.94458 84.04493 14705.146484 85.101593 8107.999023 86.097023 2833.006592 86.743767 2436.817627 86.99041 4669.770508 88.040039 6515.466309 92.553047 8773.56543 97.076492 6576.745117 97.101143 3713.661865 98.060532 7562.014648 99.026787 4026.846924 101.022278 4739.381836 105.000877 5482.568359 113.058243 4366.065918 130.049728 16690.412109 144.065292 4139.592285 145.031616 276515.53125 145.04364 6525.165527 146.035065 234133.109375 146.051544 3457.355225 147.027115 1120130.375 151.983231 14289.03418 154.048889 4226.370605 156.064743 4640.891113 174.058426 14911.900391 186.02182 9900.464844 187.054321 2922.629639 197.040955 7104.081055 198.221527 5213.07666 200.053558 2990.749512 200.237061 68186.6875 201.240112 13399.025391 202.242981 6080.033691 212.237091 29187.050781 213.239868 7862.01123 214.243912 4019.168213 224.236435 4289.126953 231.042572 6456.892578 232.02771 5246.873047 238.252548 3666.559814 242.283585 22333.128906 246.132858 5386.386719 246.634201 2949.294678 249.054016 5363.561523 256.20755 5126.212402 257.211365 5320.416504 258.200928 37882.445312 258.22525 15528.572266 259.227173 9915.367188 260.220306 8061.201172 263.051422 3795.386719 266.013031 3691.147949 266.24649 13848.330078 268.957977 3062.9021 270.242249 41630.03125 271.246338 6148.510254 272.247253 12535.667969 281.245178 19787.173828 292.212097 8809.6875 300.274628 3582.231934 303.214752 3116.686035 304.209778 33225.679688 305.232605 3271.352783 307.288483 4132.023926 308.30545 54839.039062 312.253387 19484.304688 313.256866 4079.164062 319.322632 10027.563477 322.745087 20344.720703 323.247498 24656.167969 323.745422 4177.933594 328.227661 7593.154785 337.734589 3517.651123 345.748444 90069.921875 346.258484 507553.625 346.322174 18207.3125 346.750275 30701.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016347898 PEPMASS=238.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCP(=O)(O)O INCHI=InChI=1S/C10H24NO3P/c1-3-5-6-7-10(4-2)11-8-9-15(12,13)14/h10-11H,3-9H2,1-2H3,(H2,12,13,14) INCHIAUX=IHENQRPSGOMKOA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347898 SCANS=4871 53.199001 7468.479004 57.07077 80316.304688 59.538239 13549.816406 69.195831 7408.001953 71.086281 82765.609375 80.974403 15911.736328 88.123199 7690.457031 92.55323 17290.523438 94.057961 7868.077637 97.005386 43489.777344 98.000198 10306.294922 98.984673 16670.541016 108.021111 39734.621094 109.005173 907499.25 113.312263 10654.038086 123.20118 10113.774414 126.007004 14904.373047 126.012199 39148.867188 126.031487 6130445.0 126.051041 46152.773438 126.067528 9874.071289 142.159134 20867.328125 176.234222 9099.641602 177.611633 9917.625977 182.0392 8931.806641 187.434464 9344.521484 238.091339 19362.4375 238.10788 19162.333984 238.117645 17857.373047 238.156219 4495742.5 238.206055 23577.441406 238.224838 26430.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016347899 PEPMASS=260.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCP(=O)(O)O INCHI=InChI=1S/C10H24NO3P/c1-3-5-6-7-10(4-2)11-8-9-15(12,13)14/h10-11H,3-9H2,1-2H3,(H2,12,13,14) INCHIAUX=IHENQRPSGOMKOA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347899 SCANS=4872 53.45813 1881.745728 65.034073 3779.471924 65.765228 1762.189331 71.982567 6407.224609 90.977226 2046.748047 130.00264 31808.238281 130.98674 25005.246094 148.013214 81069.085938 148.033356 5431.656738 148.095932 2718.841064 175.097733 5313.22168 214.097168 2593.074951 232.107193 20485.523438 238.827637 2477.377686 242.127487 126250.054688 260.031097 3227.6521 260.080902 8619.317383 260.094025 3995.220703 260.138184 1230491.25 260.213623 8571.967773 260.238647 7749.229492 263.444977 2373.961182 270.453033 2161.302734 278.148865 18786.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016347900 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H25NO2/c1-3-5-7-12-14(4-2)17-15(16(18)19)13-10-8-6-9-11-13/h6,8-11,14-15,17H,3-5,7,12H2,1-2H3,(H,18,19) INCHIAUX=JLWUIJMWMMALFF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347900 SCANS=4873 50.796322 11557.118164 57.0681 16691.597656 57.070721 277618.59375 71.08252 24199.128906 71.086243 443697.96875 72.081467 230476.625 77.039513 26572.396484 79.05481 112503.78125 92.549797 43714.867188 92.555077 22084.044922 95.049606 30466.189453 105.070183 19130.28125 106.057747 22715.101562 106.065407 1362417.125 106.502769 16901.976562 107.042236 30519.808594 107.049454 477420.9375 111.495018 14960.62207 116.587349 14920.99707 120.221916 14696.782227 122.096474 20377.308594 123.044083 189095.8125 130.15892 34310.488281 134.999542 14891.260742 135.022491 77285.71875 135.026794 40069.574219 135.043961 9915315.0 135.065155 75409.164062 137.059479 38813.257812 142.158966 1091188.875 150.182861 16001.59375 152.045059 23403.4375 152.070465 4557265.0 153.054596 23619.195312 167.358444 16761.513672 218.190048 136048.5 235.15242 17811.634766 264.195435 3583711.5 264.25415 21619.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016347901 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H25NO2/c1-3-5-7-12-14(4-2)17-15(16(18)19)13-10-8-6-9-11-13/h6,8-11,14-15,17H,3-5,7,12H2,1-2H3,(H,18,19) INCHIAUX=JLWUIJMWMMALFF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347901 SCANS=4874 52.972569 49445.308594 53.684689 46994.0 57.068138 71347.867188 57.07077 1456164.75 71.086273 2567113.75 71.090233 137072.5625 72.081367 113961.859375 74.004173 66738.6875 77.039436 107163.703125 79.054863 677321.625 82.497437 51745.414062 85.532112 49872.1875 92.552063 128881.773438 95.049347 59774.5 102.76757 62793.441406 103.708801 54645.9375 106.06546 6787381.5 107.049477 2519529.5 123.044022 192561.5625 130.159485 225923.71875 135.022583 340778.625 135.026947 252564.140625 135.044006 50049388.0 135.061066 323642.53125 135.065231 344472.34375 140.024063 62442.570312 142.159271 669525.0 144.562607 60111.773438 152.045303 155420.8125 152.070511 24435394.0 153.054443 142749.15625 199.752914 59151.308594 218.190216 731511.5 264.195465 17517346.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347902 PEPMASS=286.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C16H25NO2/c1-3-5-7-12-14(4-2)17-15(16(18)19)13-10-8-6-9-11-13/h6,8-11,14-15,17H,3-5,7,12H2,1-2H3,(H,18,19) INCHIAUX=JLWUIJMWMMALFF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347902 SCANS=4875 52.452381 4224.921875 55.626961 4176.532715 57.07082 21321.839844 71.086143 30622.109375 72.089371 11460.512695 87.054764 4193.966797 92.699951 4209.622559 92.770653 4753.552246 94.980881 5060.260254 105.070053 5190.348633 119.928581 4445.940918 127.086739 15947.758789 128.047104 160583.0625 129.031158 52449.105469 130.062988 6908.032715 130.159012 16203.959961 131.162247 11379.147461 149.106812 5910.482422 152.141022 5218.831055 156.174561 2686669.0 157.025787 88345.953125 157.151031 19775.271484 157.178024 3236479.75 157.199722 13721.168945 157.204742 22513.550781 160.075516 150123.734375 173.201218 13914.518555 174.204132 13616.050781 175.036362 13364.004883 242.188873 7324.548828 286.17868 309535.03125 286.329163 1964711.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347903 PEPMASS=339.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C17H26N2O5/c1-3-5-6-7-13(4-2)18-14(17(21)22)10-12-8-9-16(20)15(11-12)19(23)24/h8-9,11,13-14,18,20H,3-7,10H2,1-2H3,(H,21,22)/t13?,14-/m0/s1 INCHIAUX=QBSGSZJJBWSFQE-KZUDCZAMSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347903 SCANS=4876 54.555199 21518.982422 56.224579 16893.951172 56.765598 29593.830078 57.070721 667117.75 58.77298 18972.900391 71.08622 1111625.625 71.090157 56886.824219 80.050232 25889.095703 92.550056 150200.65625 102.297432 23268.621094 110.412117 22314.384766 117.044762 222115.453125 118.052528 27432.291016 120.044456 24510.683594 133.05162 54412.003906 135.054947 94010.804688 135.067581 42869.296875 136.039032 181329.453125 138.054047 27237.5625 147.73819 22781.804688 148.038513 132885.59375 155.679871 28438.4375 163.050064 37996.875 164.03392 559542.9375 168.01442 34012.796875 168.02887 1245973.375 181.026901 152975.0 181.03389 99701.351562 181.060501 24022390.0 181.086197 158004.828125 181.093643 149357.453125 181.123093 31278.013672 192.028732 71650.429688 209.055359 34543.898438 210.039383 3302235.75 222.086075 36034.304688 227.019608 83386.320312 227.065811 12538102.0 227.101562 59605.144531 227.112518 89789.007812 268.092163 45449.363281 293.186157 78286.75 339.190826 5075716.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347904 PEPMASS=339.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C17H26N2O5/c1-3-5-6-7-13(4-2)18-14(17(21)22)10-12-8-9-16(20)15(11-12)19(23)24/h8-9,11,13-14,18,20H,3-7,10H2,1-2H3,(H,21,22)/t13?,14-/m0/s1 INCHIAUX=QBSGSZJJBWSFQE-KZUDCZAMSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347904 SCANS=4877 51.067009 8356.43457 55.76432 8469.821289 56.76553 11385.013672 57.07074 293722.125 57.375919 7925.848633 70.086304 7857.407227 71.086243 479765.78125 71.089844 10458.267578 73.529114 8476.537109 76.206863 8315.420898 86.825607 9798.227539 89.370987 8091.876953 92.548927 12760.692383 92.553886 17358.4375 94.747063 8676.436523 117.044937 77014.71875 118.052841 9352.712891 120.04409 13417.198242 121.028389 12330.107422 128.992935 9498.106445 133.051361 15968.969727 135.055664 46701.40625 135.067932 8969.874023 136.039154 101110.0625 146.047043 13453.854492 148.039017 74052.914062 163.050095 31011.990234 164.020004 14615.87793 164.033905 267674.84375 165.041641 11471.40625 168.014206 19125.263672 168.028885 565977.875 174.091644 10402.762695 179.884521 11541.300781 181.026855 64763.148438 181.033905 44329.046875 181.060501 9864038.0 181.086304 57083.804688 181.093735 62027.285156 181.1035 28325.955078 181.328583 10700.560547 182.044525 12767.049805 192.028427 20314.902344 209.05455 17299.662109 210.039413 1232421.5 227.019485 31467.111328 227.065842 4407839.0 245.076981 11091.151367 259.183533 8220.847656 268.092896 19665.789062 281.336731 11180.133789 293.18631 42290.816406 311.159851 8936.814453 339.190857 1632758.0 339.22226 38824.085938 339.276764 30542.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016347905 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C19H30N2O/c1-4-6-7-8-16(5-2)20-12-11-15-14-21-19-10-9-17(22-3)13-18(15)19/h9-10,13-14,16,20-21H,4-8,11-12H2,1-3H3 INCHIAUX=FTNLHHSEVQABIR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347905 SCANS=4878 57.070808 101090.265625 69.3759 37825.179688 71.086166 144566.609375 72.077271 41276.164062 72.081467 2152166.25 72.084648 36000.140625 72.085609 64582.972656 86.096657 52319.894531 92.547577 37116.425781 92.552818 109838.734375 130.06543 123459.609375 130.159103 75407.640625 131.072876 88051.90625 132.065643 125795.75 132.534897 43337.195312 142.065521 42496.746094 142.158936 12642214.0 143.072784 244689.28125 144.080887 118550.046875 147.067352 47449.703125 147.080322 59449.933594 148.075531 698488.0625 156.175079 41932.367188 159.054398 25201.439453 159.067673 932288.375 162.05484 552891.4375 162.077377 64201.75 162.091095 1922568.0 174.032806 61624.535156 174.059372 315918.6875 174.091156 43073748.0 174.122955 254231.453125 174.140671 73762.34375 248.847046 36479.15625 286.217102 51537.109375 303.211517 245006.203125 303.242371 7911306.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347906 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C19H30N2O/c1-4-6-7-8-16(5-2)20-12-11-15-14-21-19-10-9-17(22-3)13-18(15)19/h9-10,13-14,16,20-21H,4-8,11-12H2,1-3H3 INCHIAUX=FTNLHHSEVQABIR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347906 SCANS=4879 50.496578 5041.003418 51.33041 4057.891357 55.05542 6256.605469 56.050301 7978.95459 56.350239 5756.530273 57.058281 7800.462402 57.070599 86707.515625 58.06591 19778.556641 63.023899 5697.799316 70.065681 6143.830566 71.086212 145934.421875 72.07328 9337.607422 72.074898 7381.530762 72.081459 2421598.75 72.089699 19031.478516 75.809486 10364.314453 77.039383 10336.760742 78.46946 6859.578613 86.096672 46916.597656 89.039268 6880.942871 92.549667 8922.884766 100.112213 33623.671875 104.050743 7242.558594 114.12767 20719.408203 115.053322 28227.132812 117.057922 7515.102539 117.069801 24113.314453 118.065552 19557.730469 130.064194 90835.039062 130.159378 89189.125 131.072586 105314.046875 132.056839 15158.458008 133.052338 17207.587891 141.33963 11504.591797 142.064087 45809.664062 142.108749 16567.441406 142.135788 76091.6875 142.140442 71123.703125 142.158905 11853990.0 142.17691 59739.089844 142.182175 86066.851562 142.18869 31496.423828 142.202591 17248.646484 142.214981 8428.227539 142.985626 10550.484375 143.072525 256815.359375 143.08165 4723.864258 144.080917 93544.054688 145.064621 12920.612305 146.096542 24316.291016 147.068405 35442.152344 147.079727 45706.242188 148.075348 746279.9375 156.174408 40995.300781 158.060684 14238.987305 159.057465 18833.736328 159.067612 1018288.4375 160.077209 13769.044922 162.054947 21471.003906 162.091064 1824267.25 172.98024 24127.607422 172.996201 18671.642578 173.083969 10229.042969 174.023468 45616.832031 174.041504 50197.636719 174.059814 226722.546875 174.066376 214445.15625 174.091125 36965028.0 174.115433 191042.8125 174.122742 258744.40625 174.131607 92215.5625 174.149963 55821.257812 174.167267 16765.800781 175.196411 19038.376953 175.212784 23870.845703 176.105133 10609.633789 188.105301 12264.813477 191.116806 22875.527344 286.216278 37874.726562 303.170349 29432.787109 303.184174 19482.890625 303.242432 4787402.0 303.299133 31116.757812 303.313965 36462.519531 303.334686 13988.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347907 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCNC(=N)N INCHI=InChI=1S/C13H30N4/c1-3-5-6-9-12(4-2)16-10-7-8-11-17-13(14)15/h12,16H,3-11H2,1-2H3,(H4,14,15,17) INCHIAUX=PDWHLOPMTGVLFI-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347907 SCANS=4880 54.71122 30165.814453 55.030209 44687.050781 56.842609 35503.050781 57.071011 124310.046875 57.75111 29914.669922 60.056301 105639.75 61.370621 40949.617188 71.086243 190368.734375 72.056198 57432.914062 72.08149 5271747.5 87.080002 44583.105469 92.553238 76145.609375 95.060944 62515.3125 97.070107 96850.78125 97.076431 1852969.75 107.6549 36115.960938 112.087181 246467.28125 114.071808 59228.601562 114.086273 249341.828125 114.102798 33985932.0 114.128479 236619.0 114.135452 38598.898438 114.13752 37490.125 122.071136 71106.085938 156.174698 138112.921875 184.172485 102094.6875 184.205795 18273244.0 201.232452 62329.179688 226.227997 313743.5 243.1604 348465.15625 243.185135 39531.546875 243.202713 100848.46875 243.254028 17354350.0 264.584351 36665.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016347908 PEPMASS=243.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(=N)NCCCCN INCHI=InChI=1S/C13H30N4/c1-3-5-6-9-12(4-2)17-13(15)16-11-8-7-10-14/h12H,3-11,14H2,1-2H3,(H3,15,16,17) INCHIAUX=ZUPKSAXTZUBNEU-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347908 SCANS=4881 54.71122 30165.814453 55.030209 44687.050781 56.842609 35503.050781 57.071011 124310.046875 57.75111 29914.669922 60.056301 105639.75 61.370621 40949.617188 71.086243 190368.734375 72.056198 57432.914062 72.08149 5271747.5 87.080002 44583.105469 92.553238 76145.609375 95.060944 62515.3125 97.070107 96850.78125 97.076431 1852969.75 107.6549 36115.960938 112.087181 246467.28125 114.071808 59228.601562 114.086273 249341.828125 114.102798 33985932.0 114.128479 236619.0 114.135452 38598.898438 114.13752 37490.125 122.071136 71106.085938 156.174698 138112.921875 184.172485 102094.6875 184.205795 18273244.0 201.232452 62329.179688 226.227997 313743.5 243.1604 348465.15625 243.185135 39531.546875 243.202713 100848.46875 243.254028 17354350.0 264.584351 36665.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016347909 PEPMASS=289.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O3/c1-3-5-6-7-10(4-2)16-11(12(18)19)8-9-20-17-13(14)15/h10-11,16H,3-9H2,1-2H3,(H,18,19)(H4,14,15,17)/t10?,11-/m0/s1 INCHIAUX=IFZQSEYAVDFRQU-DTIOYNMSSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347909 SCANS=4882 55.549381 18283.894531 56.050171 53450.207031 58.040852 26378.482422 60.006321 24490.75 71.086281 32625.896484 72.045151 194546.109375 74.060829 31252.080078 76.05127 454478.3125 82.044456 21922.515625 92.552109 47857.050781 96.426659 22263.359375 102.05542 136728.765625 116.081886 124834.78125 118.050041 1659754.125 118.057022 26618.181641 120.065552 46119.667969 128.017685 20953.931641 131.092346 37044.121094 142.158981 95072.25 159.087509 44205.675781 160.071518 5491348.0 168.158813 24347.9375 168.174484 2033651.75 177.097916 443777.90625 177.112137 40696.648438 214.179871 471524.78125 272.094574 56533.6875 289.223053 3266607.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347910 PEPMASS=289.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O3/c1-3-5-6-7-10(4-2)16-13(15)17-20-9-8-11(14)12(18)19/h10-11H,3-9,14H2,1-2H3,(H,18,19)(H3,15,16,17)/t10?,11-/m0/s1 INCHIAUX=MKTLQMDAKYLCAK-DTIOYNMSSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347910 SCANS=4883 55.549381 18283.894531 56.050171 53450.207031 58.040852 26378.482422 60.006321 24490.75 71.086281 32625.896484 72.045151 194546.109375 74.060829 31252.080078 76.05127 454478.3125 82.044456 21922.515625 92.552109 47857.050781 96.426659 22263.359375 102.05542 136728.765625 116.081886 124834.78125 118.050041 1659754.125 118.057022 26618.181641 120.065552 46119.667969 128.017685 20953.931641 131.092346 37044.121094 142.158981 95072.25 159.087509 44205.675781 160.071518 5491348.0 168.158813 24347.9375 168.174484 2033651.75 177.097916 443777.90625 177.112137 40696.648438 214.179871 471524.78125 272.094574 56533.6875 289.223053 3266607.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347911 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C16H27NO2/c1-3-5-6-7-14(4-2)17-11-10-13-8-9-15(18)16(19)12-13/h8-9,12,14,17-19H,3-7,10-11H2,1-2H3 INCHIAUX=DLISTNVBJWOZHN-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347911 SCANS=4884 57.068111 22078.492188 57.070728 293314.25 60.615009 16123.21582 66.551613 25177.716797 71.082443 34910.640625 71.086212 500143.8125 72.081421 41429.0625 83.332787 21300.320312 91.054802 328667.0 92.552818 35758.191406 109.065102 31081.904297 113.157158 24767.976562 119.049217 316225.84375 124.051712 18917.107422 130.158951 702897.25 135.044098 51233.867188 136.04718 102173.070312 137.059555 18643674.0 137.081497 122495.859375 142.159012 277777.9375 151.075958 34069.640625 152.070084 36678.09375 153.073959 51320.34375 154.08609 1623003.75 189.271088 18740.839844 212.472305 18302.380859 249.18454 217167.078125 266.151672 86731.851562 266.16568 45316.558594 266.210968 12687744.0 266.269775 88098.875 END IONS BEGIN IONS TITLE=CCMSLIB00016347912 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-3-5-6-8-11(4-2)13-10-7-9-12(14)15/h11,13H,3-10H2,1-2H3,(H,14,15) INCHIAUX=AVOIVTOSJOGQJC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347912 SCANS=4885 53.679859 6508.337891 53.784519 7267.585938 54.048302 13774.769531 57.068069 15096.788086 57.07069 201873.59375 57.073269 17531.658203 68.050339 9713.339844 69.034172 111793.351562 71.082497 18663.751953 71.086243 297121.25 86.06057 1104218.125 86.06472 15025.529297 86.096947 38662.335938 87.044563 1245408.5 87.100212 20905.039062 92.552307 21113.042969 104.070877 1577644.375 129.917633 8335.303711 130.159073 35098.082031 140.83812 9379.349609 141.353973 9347.600586 156.174393 20089.8125 157.178284 62181.84375 170.190125 45176.542969 216.15126 51380.664062 216.195496 6421617.5 216.228897 41739.484375 216.239609 40320.550781 216.251343 48093.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016347913 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-3-5-6-8-11(4-2)13-10-7-9-12(14)15/h11,13H,3-10H2,1-2H3,(H,14,15) INCHIAUX=AVOIVTOSJOGQJC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347913 SCANS=4886 51.94392 197723.5 53.653721 207682.09375 57.070709 4936872.0 58.42038 193920.78125 60.359951 235295.78125 68.05024 309721.5625 69.034172 2322515.0 71.086273 8238887.5 71.09021 475423.28125 76.111809 235265.71875 76.624382 249879.046875 86.060608 30122142.0 86.064651 565108.625 87.044609 33000712.0 92.552269 813227.75 104.070938 36988648.0 126.940292 253971.75 130.15892 1277664.0 186.430969 236207.640625 191.593689 235921.40625 216.152847 841223.4375 216.195618 145681280.0 216.239243 948192.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347914 PEPMASS=238.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-3-5-6-8-11(4-2)13-10-7-9-12(14)15/h11,13H,3-10H2,1-2H3,(H,14,15) INCHIAUX=AVOIVTOSJOGQJC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347914 SCANS=4887 59.5438 4966.884277 64.968872 4887.091309 71.086319 8196.810547 81.045219 9465.326172 83.06089 7742.178711 85.065231 5185.849609 92.551102 13424.355469 95.061089 7201.168457 105.070129 8489.613281 108.011589 6093.490723 108.055939 18994.71875 109.026268 913974.25 126.02198 116587.523438 126.066147 20128.664062 126.102478 13652.893555 127.036423 13374.456055 129.953598 6263.837891 134.026093 6083.468262 150.102539 9282.788086 156.174683 6689.914062 220.164597 121367.265625 221.188431 10186.948242 238.140884 5464.089355 238.177078 1731099.75 238.227051 90737.875 256.187317 9503.735352 END IONS BEGIN IONS TITLE=CCMSLIB00016347915 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-3-5-6-7-12(4-2)15-9-8-13-10-14-11-16-13/h10-12,15H,3-9H2,1-2H3,(H,14,16) INCHIAUX=SBQMJGYHJHMUSO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347915 SCANS=4888 54.97739 54022.828125 56.052238 148807.125 57.070671 387001.46875 64.213013 57911.140625 68.050293 119399.445312 71.086243 476307.46875 72.08149 308307.46875 82.053703 113330.953125 83.060951 3840766.75 92.549294 113953.164062 92.554024 94966.234375 95.060806 13623179.0 97.483017 61157.292969 100.153664 54993.152344 112.071167 106149.757812 112.087173 21053042.0 130.158676 340404.21875 137.059219 188512.890625 137.733673 65272.910156 142.15889 1917441.0 150.021561 64360.101562 203.938873 64737.417969 222.19603 260437.28125 224.075577 110175.101562 224.127121 83172.015625 224.166 595202.8125 224.175293 434296.75 224.211807 69641160.0 224.248489 361234.875 224.257538 494142.5625 224.270737 189154.359375 224.308777 97531.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016347916 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-3-5-6-7-12(4-2)15-9-8-13-10-14-11-16-13/h10-12,15H,3-9H2,1-2H3,(H,14,16) INCHIAUX=SBQMJGYHJHMUSO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347916 SCANS=4889 55.579708 82679.546875 56.05217 181206.4375 57.068481 85275.054688 57.07085 375988.25 59.42778 85941.460938 62.702549 70880.257812 71.086327 542865.25 72.081421 374358.6875 72.813454 78690.921875 82.053864 149439.75 83.060966 4636025.5 83.065086 79484.921875 92.55069 183735.390625 95.060806 17108702.0 112.071281 145584.34375 112.087173 28021922.0 114.053001 86627.476562 128.529892 82076.289062 130.158707 276636.0625 142.15889 2804430.0 200.98584 102439.632812 222.196518 360247.4375 224.166 691958.9375 224.175095 513514.84375 224.211807 90973440.0 224.248154 542778.75 224.257401 634912.75 224.27095 208834.921875 243.362381 83348.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016347917 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-3-5-6-7-12(4-2)15-9-8-13-10-14-11-16-13/h10-12,15H,3-9H2,1-2H3,(H,14,16) INCHIAUX=SBQMJGYHJHMUSO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347917 SCANS=4890 56.052021 1148370.375 57.070679 2805317.75 57.0728 286727.0 61.803612 253506.734375 68.050247 320921.0 71.08622 4610321.0 72.081543 3027634.25 75.623222 319559.5625 82.054031 904905.3125 83.060951 31138150.0 83.7939 308378.96875 87.713173 284080.78125 92.548286 360274.0 92.553467 713316.875 95.060806 114532488.0 101.933151 333615.46875 110.071404 488046.53125 112.071342 875828.25 112.074463 1060255.625 112.087158 174038288.0 130.158722 2138764.5 136.196167 321914.5625 142.158936 18576186.0 147.26088 326054.0625 197.723099 349450.3125 222.196823 2318503.0 224.126755 678219.8125 224.153122 1236940.875 224.166367 3601780.5 224.175323 3673204.5 224.211807 526921344.0 224.248413 2413838.0 224.257828 3897694.25 224.270767 1208744.125 224.283401 658597.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347918 PEPMASS=246.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-3-5-6-7-12(4-2)15-9-8-13-10-14-11-16-13/h10-12,15H,3-9H2,1-2H3,(H,14,16) INCHIAUX=SBQMJGYHJHMUSO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347918 SCANS=4891 52.063339 1730.99707 54.00626 1635.484741 57.089909 2001.388916 58.388859 1805.245239 59.56377 1662.550171 60.47266 1720.846313 61.548191 3872.933838 69.070374 5091.215332 71.086113 2240.161377 79.370018 1841.900757 86.060669 4481.56543 86.096893 17985.933594 87.100189 13453.282227 88.021912 7056.64502 88.103653 2865.90918 90.037903 3799.566162 92.55172 5696.0625 102.055237 4599.90332 106.073723 2439.604736 106.427391 1991.845215 110.579521 2123.373779 116.070442 5604.631348 124.086884 4047.763184 132.065063 5609.243164 132.101715 7417.581055 133.069427 3263.158936 133.10527 12826.329102 134.026871 22961.148438 134.069916 8505.671875 134.0802 3693.301758 134.106873 11906.929688 136.043076 2353.961182 159.120483 3390.789062 174.09169 2959.965332 175.097534 22678.990234 186.147903 5499.851562 188.107086 3231.202881 198.222229 3145.225586 200.146973 5120.756836 221.0784 1895.024292 240.962418 2174.032715 246.151825 43765.964844 246.19368 1172906.375 246.234085 30739.398438 246.289932 2324.081299 END IONS BEGIN IONS TITLE=CCMSLIB00016347919 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-5-6-9-12(4-2)19-15(17)18-11-8-7-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19)/t12?,13-/m0/s1 INCHIAUX=CYLVJUIBNJNDCH-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347919 SCANS=4892 55.85355 65642.085938 57.068321 57892.996094 57.070881 200186.28125 57.76659 61787.222656 59.049 69659.0625 60.05632 255410.75 60.22665 52957.066406 67.808411 65655.46875 69.070618 110832.1875 71.086327 234630.453125 72.237518 59122.324219 73.064583 79104.664062 75.313507 156559.328125 84.081352 6483828.5 84.085289 97435.03125 85.065323 317987.34375 86.09697 3395138.25 88.172409 80952.148438 92.553993 83948.867188 101.095001 137702.109375 102.091621 183514.40625 102.565964 68776.195312 109.076424 161799.671875 111.091972 989266.9375 112.075897 838401.0625 126.102623 4419964.5 127.086647 1175188.625 128.11824 6652172.5 129.102234 2430819.75 129.111877 98060.84375 130.086258 4096906.25 130.094147 61606.804688 130.158585 215399.046875 132.451874 83804.0 136.086929 537565.625 137.071213 80266.289062 144.089706 247896.734375 144.113037 33893956.0 144.131256 119912.757812 144.136688 245275.140625 145.144608 241941.8125 154.09729 1682377.625 155.081131 464583.34375 172.092072 86182.390625 172.107803 5368661.0 188.126602 519509.3125 189.134293 2183880.75 198.221451 1758486.875 215.24736 135110.015625 223.216614 114963.664062 224.200607 181279.484375 238.228806 138730.15625 240.243454 642223.375 241.202454 118860.140625 241.227097 2526840.75 241.249283 84889.328125 242.211273 489960.65625 257.241913 54500.09375 257.269501 1860891.375 259.238129 592491.125 265.238403 366762.09375 283.249268 318346.0625 284.232849 1854036.25 287.680542 73196.898438 301.168304 137921.515625 301.18869 486031.875 301.202393 405562.96875 301.259308 63686012.0 301.316467 296668.6875 301.33078 464569.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016347920 PEPMASS=301.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-5-6-9-12(4-2)19-15(17)18-11-8-7-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19)/t12?,13-/m0/s1 INCHIAUX=CYLVJUIBNJNDCH-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347920 SCANS=4893 51.569439 2186.259521 57.070518 5229.056641 60.056229 4939.751465 69.070396 2778.472168 71.086037 7320.169434 75.313828 2476.406982 84.081383 106393.023438 85.065163 2873.64917 86.060593 43189.160156 86.097 56974.789062 87.044197 10019.445312 92.552063 7923.15625 101.095222 3819.90332 102.091263 3792.370605 102.651703 2669.602295 104.070709 5515.246582 105.069618 4430.547363 111.091881 18689.876953 112.07592 22041.683594 117.181602 2855.856201 120.055962 2798.373291 122.096519 5302.071777 126.102669 77129.179688 127.086487 15016.744141 128.108582 4443.541504 128.11824 118354.453125 128.143387 3214.458008 129.102264 45162.917969 130.076813 5078.911133 130.086243 81632.070312 130.158386 3792.69165 135.076141 2509.104004 136.087173 12399.90918 144.080856 11211.839844 144.113052 603234.625 144.122147 8452.245117 145.145004 3782.625488 146.153397 2637.698242 147.112732 3929.1875 154.085876 79129.125 154.097397 23240.927734 154.158661 15582.03125 155.081009 5173.42627 156.174561 119967.023438 160.075577 3934.044922 170.190216 6035.273926 172.096176 410071.46875 172.108215 57658.273438 172.169449 89860.289062 174.091049 39983.867188 175.094376 11140.744141 188.126694 10900.226562 189.102356 13603.427734 189.134735 32469.009766 198.185577 8372.623047 198.221054 33158.675781 215.246231 3969.884521 238.227753 2781.993164 240.244186 13176.46582 241.226883 47888.761719 242.211685 13715.860352 257.269501 37461.835938 259.237946 9852.944336 260.129089 6800.910156 260.15976 3781.0896 265.238647 6441.868164 269.223419 2906.467285 283.249573 4628.064453 284.202972 4151.249023 284.23172 31771.001953 301.259216 1160754.125 301.320892 74463.679688 301.350739 2154.356689 END IONS BEGIN IONS TITLE=CCMSLIB00016347921 PEPMASS=323.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-5-6-9-12(4-2)19-15(17)18-11-8-7-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19)/t12?,13-/m0/s1 INCHIAUX=CYLVJUIBNJNDCH-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347921 SCANS=4894 52.0877 1682.202637 66.491028 1986.831177 68.254547 1788.639893 71.660522 1848.129639 83.389442 2169.256592 92.551422 3679.576172 105.070221 19034.148438 106.0634 3145.109863 138.054825 2949.519531 149.068268 4638.660645 160.075577 4736.883789 166.081238 4068.700195 166.095047 63584.054688 166.108932 3514.066162 176.067001 1396.912598 176.079254 69398.3125 177.063126 2662.456543 194.090073 6368.022949 202.108582 3692.828369 204.102173 2762.542236 211.116333 22463.734375 243.255463 2638.799805 264.193176 2480.979004 277.236053 19207.535156 279.250732 2694.868896 281.219879 3906.57666 305.229736 13550.228516 306.213928 6584.187988 323.161896 30424.367188 323.24118 366685.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347922 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-5-6-9-12(4-2)19-13(14(20)21)10-7-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18)/t12?,13-/m0/s1 INCHIAUX=LMIBNDZLNVWOBS-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347922 SCANS=4895 55.85355 65642.085938 57.068321 57892.996094 57.070881 200186.28125 57.76659 61787.222656 59.049 69659.0625 60.05632 255410.75 60.22665 52957.066406 67.808411 65655.46875 69.070618 110832.1875 71.086327 234630.453125 72.237518 59122.324219 73.064583 79104.664062 75.313507 156559.328125 84.081352 6483828.5 84.085289 97435.03125 85.065323 317987.34375 86.09697 3395138.25 88.172409 80952.148438 92.553993 83948.867188 101.095001 137702.109375 102.091621 183514.40625 102.565964 68776.195312 109.076424 161799.671875 111.091972 989266.9375 112.075897 838401.0625 126.102623 4419964.5 127.086647 1175188.625 128.11824 6652172.5 129.102234 2430819.75 129.111877 98060.84375 130.086258 4096906.25 130.094147 61606.804688 130.158585 215399.046875 132.451874 83804.0 136.086929 537565.625 137.071213 80266.289062 144.089706 247896.734375 144.113037 33893956.0 144.131256 119912.757812 144.136688 245275.140625 145.144608 241941.8125 154.09729 1682377.625 155.081131 464583.34375 172.092072 86182.390625 172.107803 5368661.0 188.126602 519509.3125 189.134293 2183880.75 198.221451 1758486.875 215.24736 135110.015625 223.216614 114963.664062 224.200607 181279.484375 238.228806 138730.15625 240.243454 642223.375 241.202454 118860.140625 241.227097 2526840.75 241.249283 84889.328125 242.211273 489960.65625 257.241913 54500.09375 257.269501 1860891.375 259.238129 592491.125 265.238403 366762.09375 283.249268 318346.0625 284.232849 1854036.25 287.680542 73196.898438 301.168304 137921.515625 301.18869 486031.875 301.202393 405562.96875 301.259308 63686012.0 301.316467 296668.6875 301.33078 464569.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016347923 PEPMASS=301.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-5-6-9-12(4-2)19-13(14(20)21)10-7-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18)/t12?,13-/m0/s1 INCHIAUX=LMIBNDZLNVWOBS-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347923 SCANS=4896 51.569439 2186.259521 57.070518 5229.056641 60.056229 4939.751465 69.070396 2778.472168 71.086037 7320.169434 75.313828 2476.406982 84.081383 106393.023438 85.065163 2873.64917 86.060593 43189.160156 86.097 56974.789062 87.044197 10019.445312 92.552063 7923.15625 101.095222 3819.90332 102.091263 3792.370605 102.651703 2669.602295 104.070709 5515.246582 105.069618 4430.547363 111.091881 18689.876953 112.07592 22041.683594 117.181602 2855.856201 120.055962 2798.373291 122.096519 5302.071777 126.102669 77129.179688 127.086487 15016.744141 128.108582 4443.541504 128.11824 118354.453125 128.143387 3214.458008 129.102264 45162.917969 130.076813 5078.911133 130.086243 81632.070312 130.158386 3792.69165 135.076141 2509.104004 136.087173 12399.90918 144.080856 11211.839844 144.113052 603234.625 144.122147 8452.245117 145.145004 3782.625488 146.153397 2637.698242 147.112732 3929.1875 154.085876 79129.125 154.097397 23240.927734 154.158661 15582.03125 155.081009 5173.42627 156.174561 119967.023438 160.075577 3934.044922 170.190216 6035.273926 172.096176 410071.46875 172.108215 57658.273438 172.169449 89860.289062 174.091049 39983.867188 175.094376 11140.744141 188.126694 10900.226562 189.102356 13603.427734 189.134735 32469.009766 198.185577 8372.623047 198.221054 33158.675781 215.246231 3969.884521 238.227753 2781.993164 240.244186 13176.46582 241.226883 47888.761719 242.211685 13715.860352 257.269501 37461.835938 259.237946 9852.944336 260.129089 6800.910156 260.15976 3781.0896 265.238647 6441.868164 269.223419 2906.467285 283.249573 4628.064453 284.202972 4151.249023 284.23172 31771.001953 301.259216 1160754.125 301.320892 74463.679688 301.350739 2154.356689 END IONS BEGIN IONS TITLE=CCMSLIB00016347924 PEPMASS=323.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-5-6-9-12(4-2)19-13(14(20)21)10-7-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18)/t12?,13-/m0/s1 INCHIAUX=LMIBNDZLNVWOBS-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347924 SCANS=4897 52.0877 1682.202637 66.491028 1986.831177 68.254547 1788.639893 71.660522 1848.129639 83.389442 2169.256592 92.551422 3679.576172 105.070221 19034.148438 106.0634 3145.109863 138.054825 2949.519531 149.068268 4638.660645 160.075577 4736.883789 166.081238 4068.700195 166.095047 63584.054688 166.108932 3514.066162 176.067001 1396.912598 176.079254 69398.3125 177.063126 2662.456543 194.090073 6368.022949 202.108582 3692.828369 204.102173 2762.542236 211.116333 22463.734375 243.255463 2638.799805 264.193176 2480.979004 277.236053 19207.535156 279.250732 2694.868896 281.219879 3906.57666 305.229736 13550.228516 306.213928 6584.187988 323.161896 30424.367188 323.24118 366685.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016347925 PEPMASS=244.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C13H25NO3/c1-3-5-6-7-10(4-2)14-9-11(15)8-12(14)13(16)17/h10-12,15H,3-9H2,1-2H3,(H,16,17) INCHIAUX=DUEHONZBWUPXGA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347925 SCANS=4898 50.304489 28502.357422 50.483471 27325.052734 57.070721 480125.5625 57.32959 28247.980469 61.0467 63961.78125 65.689796 28620.599609 68.050201 753066.4375 71.086197 830818.625 71.745232 30929.332031 73.348373 26735.646484 82.583359 32243.953125 86.060547 7079804.0 86.09687 50660.074219 92.54982 55943.101562 92.710564 33555.6875 93.606171 33188.378906 100.799713 33837.574219 114.055191 507915.15625 128.980286 34663.695312 130.050339 71277.203125 132.044876 152314.171875 132.049515 159987.46875 132.058029 408630.3125 132.065414 21256924.0 132.085983 129627.273438 198.185287 100500.34375 244.138138 186801.796875 244.150955 103602.390625 244.190231 22700004.0 244.231552 131023.539062 244.242188 128240.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016347926 PEPMASS=244.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C13H25NO3/c1-3-5-6-7-10(4-2)14-9-11(15)8-12(14)13(16)17/h10-12,15H,3-9H2,1-2H3,(H,16,17) INCHIAUX=DUEHONZBWUPXGA-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347926 SCANS=4899 57.07074 447330.9375 57.279251 11337.811523 60.04546 10712.436523 64.534477 10582.399414 68.050232 124721.125 71.08316 14895.267578 71.086243 720707.5625 86.052971 18985.900391 86.060623 1172586.125 86.086258 42389.121094 86.096992 6607991.0 86.105339 26402.550781 86.107964 47133.871094 87.044693 31356.851562 100.934776 13686.393555 101.993263 11660.426758 104.070839 24713.615234 111.006706 12476.951172 114.055161 96755.320312 114.091667 26884.458984 114.127838 62068.609375 115.131363 52552.785156 122.095772 19074.119141 129.29039 13896.876953 132.065506 3236372.5 132.081512 38836.605469 132.085831 44675.195312 132.101852 5795718.5 132.122299 34746.988281 156.174835 45128.136719 157.177567 85812.984375 179.595215 16281.498047 198.18457 33436.183594 198.221405 250116.78125 244.19017 3179469.75 244.226639 5463159.0 244.280243 103031.820312 264.394196 14066.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016347927 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C17H27NO4/c1-3-5-6-7-13(4-2)18-14(17(21)22)10-12-8-9-15(19)16(20)11-12/h8-9,11,13-14,18-20H,3-7,10H2,1-2H3,(H,21,22) INCHIAUX=MYXQRWFMNAPMNR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347927 SCANS=4900 55.01886 20373.611328 57.068119 50325.71875 57.070759 734186.4375 57.07354 48521.65625 61.839451 18002.998047 64.092209 18774.923828 65.039597 30626.517578 71.086227 1260482.25 71.090157 58134.097656 77.039703 22599.337891 77.548653 23640.841797 80.274437 21504.708984 89.039383 46015.945312 91.055031 58786.308594 92.553093 52365.894531 93.033974 42996.695312 96.02726 24061.513672 101.339928 20969.390625 106.065742 37483.679688 107.0494 313827.75 109.028732 42417.339844 111.044243 310945.15625 119.049263 90784.507812 123.04451 97709.59375 130.159088 154369.109375 134.060074 88582.289062 135.04393 4561683.0 137.059448 306054.46875 139.038773 8489307.0 139.061111 55021.839844 152.030136 41254.804688 152.045074 166249.53125 152.070435 25169364.0 152.090439 89750.25 152.096268 164109.0625 152.103531 75136.445312 153.054611 80823.515625 163.038712 2609057.5 163.052551 60378.886719 180.065201 64800.472656 180.997162 41618.855469 181.016495 156745.765625 181.04924 21842598.0 181.075806 87625.859375 181.082703 147375.0625 181.092117 55228.273438 186.148453 84310.101562 196.368851 25214.019531 198.037827 114042.070312 198.046921 98854.398438 198.061951 287173.6875 198.075821 15963767.0 198.114243 99796.265625 264.195648 726511.8125 293.174042 74888.226562 310.127228 82884.960938 310.200623 12977086.0 310.29483 36277.660156 311.201874 22025.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016347928 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C17H27NO4/c1-3-5-6-7-13(4-2)18-14(17(21)22)10-12-8-9-15(19)16(20)11-12/h8-9,11,13-14,18-20H,3-7,10H2,1-2H3,(H,21,22) INCHIAUX=MYXQRWFMNAPMNR-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347928 SCANS=4901 57.070759 39628.609375 61.781971 2239.928467 63.024071 2461.048828 71.08252 3891.599365 71.086258 73762.351562 73.792793 2484.403809 74.024193 2693.99585 84.776299 2468.303223 89.040283 2772.0271 91.054993 4152.276367 92.549599 3880.452881 92.554581 3954.340576 105.070213 7070.769043 107.0494 11087.102539 111.044518 19138.6875 116.071404 3132.132324 122.095947 4225.864258 123.04454 3446.137451 125.92308 3710.984375 130.159012 9114.750977 134.059631 5121.023926 135.043961 267955.34375 137.059296 15947.87207 139.038818 436070.0625 152.07048 1401088.625 152.09021 9144.277344 152.096054 8930.319336 155.571686 2793.405029 159.090973 3858.165283 162.400146 2746.085693 163.024933 3633.743164 163.038834 130683.882812 163.052811 5802.62207 181.016296 7192.550781 181.049301 1235113.625 181.074814 4544.418457 181.082504 10229.571289 186.147934 3732.080078 198.075897 1056574.125 238.540192 2648.159668 264.195648 47338.902344 269.00412 4600.833984 273.910461 2676.798096 293.172607 3253.318848 300.708221 2665.17749 310.106049 3379.194336 310.200745 1052140.5 310.257202 19244.328125 310.276031 6711.098145 END IONS BEGIN IONS TITLE=CCMSLIB00016347929 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H29NO2/c1-5-7-8-9-12(6-2)15-13(14(16)17)10-11(3)4/h11-13,15H,5-10H2,1-4H3,(H,16,17) INCHIAUX=FCHIDZRHVIEIQO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347929 SCANS=4902 57.068089 2627.349365 57.07074 40548.394531 57.14986 1746.182251 57.528702 1717.743774 59.188862 1843.815063 60.93729 1774.145142 65.491852 1688.143677 67.42775 1956.060425 68.050217 40703.695312 69.458862 2057.772461 71.086273 55153.429688 81.034241 3209.789307 86.060608 391504.5 86.064651 6512.600586 86.097 160700.03125 86.101303 2318.618164 86.102509 2911.115479 87.044518 3902.454834 92.548897 3247.657959 92.553589 3543.456055 104.070923 4305.736328 105.070213 7643.121582 109.366364 2571.318115 110.02076 2134.638672 114.05529 31857.109375 114.127983 4421.106445 115.131317 2974.296143 121.465233 2328.155518 122.096443 6992.174316 123.099968 2678.179688 132.038696 2979.335938 132.065491 1030088.0 132.085953 7890.447266 132.093887 2985.903564 132.101822 144886.140625 156.175095 4329.690918 157.177948 3074.937744 177.59993 2730.724854 198.184631 6162.566895 198.221497 6992.909668 212.237411 2363.815918 244.137939 9852.039062 244.150177 2480.141357 244.190414 1066040.875 244.226395 166202.953125 244.261337 10758.536133 246.91301 2406.770264 END IONS BEGIN IONS TITLE=CCMSLIB00016347930 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C14H29NO2/c1-5-7-8-9-12(6-2)15-13(14(16)17)10-11(3)4/h11-13,15H,5-10H2,1-4H3,(H,16,17) INCHIAUX=FCHIDZRHVIEIQO-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347930 SCANS=4903 57.06805 85594.367188 57.07074 1500671.125 58.460461 46403.644531 61.055771 49991.8125 68.05024 495966.53125 71.086243 2322441.5 71.090202 102046.710938 76.417877 47517.851562 86.060608 4168360.5 86.086227 143713.53125 86.096977 21214262.0 87.044342 63957.128906 92.551193 196457.078125 104.070587 76776.210938 114.054977 312030.21875 114.091766 96034.851562 132.065491 11496373.0 132.081116 91220.460938 132.085815 134294.328125 132.101837 18860460.0 198.185333 76938.953125 198.22139 1075684.5 244.190155 11426094.0 244.226654 16892772.0 244.278397 125450.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016347931 PEPMASS=252.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-4-6-7-8-11(5-2)12(3)9-10-16(13,14)15/h11H,4-10H2,1-3H3,(H,13,14,15) INCHIAUX=XQDVSKFTMGTCSX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347931 SCANS=4904 54.253311 2317.79126 57.070709 27052.892578 58.065899 21058.474609 59.158741 2155.823975 62.147221 2561.758545 71.086273 53811.226562 83.060867 19438.046875 86.819023 2557.824707 91.290817 2360.075684 92.549713 6287.299805 92.554909 4409.305176 95.060799 47173.425781 96.995796 7320.774902 101.488167 2422.927734 106.178787 2382.96167 112.087212 64559.863281 117.070267 3945.962891 121.064774 9333.34082 122.027206 17903.808594 122.068336 20472.369141 123.070557 8578.756836 137.05954 6201.97168 140.002289 4018.809082 140.014999 13769.496094 140.037445 1892892.5 140.055542 9256.251953 140.060013 14817.394531 140.080704 6712.67041 166.497696 2574.543945 170.189835 13428.75293 177.073883 7248.706055 210.314713 2712.526611 211.033936 3146.330811 224.211533 31358.179688 252.162369 774831.3125 252.221344 26870.058594 252.243347 350364.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016347932 PEPMASS=252.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-4-6-7-8-11(5-2)12(3)9-10-16(13,14)15/h11H,4-10H2,1-3H3,(H,13,14,15) INCHIAUX=XQDVSKFTMGTCSX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347932 SCANS=4905 56.339481 1723.036011 57.070751 11357.578125 58.06604 12530.916016 58.06818 2468.155029 63.060108 3859.177002 71.086273 12439.875977 83.060951 93674.679688 83.065849 5423.500977 85.101547 5120.848145 92.552544 5916.54248 95.060806 216492.125 95.065933 3307.771729 95.06974 2972.801758 112.087173 260151.9375 112.093536 2819.333252 118.835381 2286.579102 121.064987 5355.146973 122.0271 3865.724609 122.068268 12842.266602 123.070938 8030.887207 130.440491 2198.537598 140.037415 340563.5625 140.048676 5878.513672 140.06041 2873.088135 158.190002 4523.669434 170.15509 2229.752441 170.189941 45519.488281 176.070419 4820.138672 177.073837 2982.238281 205.097137 3827.388672 224.189392 2494.477783 224.211761 71798.171875 250.227966 6494.407227 252.140778 2566.556152 252.162689 147516.28125 252.185913 4387.051758 252.200119 10637.136719 252.243103 1491735.625 END IONS BEGIN IONS TITLE=CCMSLIB00016347933 PEPMASS=274.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-4-6-7-8-11(5-2)12(3)9-10-16(13,14)15/h11H,4-10H2,1-3H3,(H,13,14,15) INCHIAUX=XQDVSKFTMGTCSX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347933 SCANS=4906 56.050331 642795.4375 57.070721 412713.15625 57.89547 17708.544922 58.534069 18955.146484 58.970119 16493.84375 66.749336 16003.126953 71.082588 39648.226562 71.086243 644789.375 72.081268 56001.566406 74.056686 26137.544922 74.060699 446488.75 78.691277 19933.669922 79.638077 20206.28125 81.383163 19756.683594 81.400047 17910.658203 84.04496 115788.867188 92.551323 31303.822266 98.060333 114197.867188 102.041237 66781.492188 102.055298 11777186.0 102.060654 214037.75 102.066017 91352.375 102.06913 92454.492188 102.07328 31273.058594 116.070793 561654.125 120.06562 2492821.75 126.054733 71754.234375 142.158783 298594.0625 143.162674 239057.171875 144.065384 3499273.25 144.080414 480150.71875 144.089722 18824.917969 145.049393 188795.21875 145.083969 576098.8125 145.095078 40579.207031 162.019394 614628.1875 162.075821 4975363.0 163.516632 20304.666016 168.175507 48361.152344 201.775818 20238.78125 214.163605 19712.257812 214.179794 2774323.25 228.195557 169440.453125 232.190094 81395.15625 232.990616 23387.558594 274.120026 42241.214844 274.145599 1289459.625 274.177643 133674.421875 274.200836 9436385.0 274.231384 399843.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016347934 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C14H27NO4/c1-5-7-8-9-12(6-2)15-13(14(17)18)10(3)19-11(4)16/h10,12-13,15H,5-9H2,1-4H3,(H,17,18)/t10-,12?,13+/m1/s1 INCHIAUX=BQKORJPYWHBSHM-VBUNGHGYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347934 SCANS=4907 56.050339 177223.796875 56.346889 12439.173828 57.070702 146426.34375 67.701118 10735.463867 71.086243 231810.390625 72.081467 456664.71875 72.089737 13166.731445 73.078484 14424.959961 73.084732 99233.085938 74.060783 122062.390625 84.04509 44110.519531 86.096901 15001.995117 92.551033 74609.3125 95.147682 13826.767578 98.060677 37294.140625 102.055298 2764955.75 116.07074 171447.34375 117.070053 18748.824219 118.065292 51440.277344 119.068459 34598.371094 120.065643 559989.9375 130.158691 42749.554688 131.162704 34940.480469 132.08107 61720.039062 133.012177 13141.505859 133.084198 36510.371094 142.158951 1884208.75 143.16243 1779411.875 144.05629 30903.740234 144.06572 701006.1875 144.080826 3569152.5 145.049866 54729.390625 145.084122 4334185.0 162.019379 187633.84375 162.065125 15934.693359 162.075836 876520.1875 162.089874 23745.398438 168.174484 14875.511719 174.090775 23777.015625 175.095139 21164.003906 179.264206 12284.606445 183.240784 13489.155273 188.849411 12867.389648 214.179825 539877.25 228.195694 46680.5625 257.208984 35490.015625 274.145142 301171.625 274.17868 31669.107422 274.201294 1585743.875 274.235535 2488436.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347935 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C14H27NO4/c1-5-7-8-9-12(6-2)15-13(14(17)18)10(3)19-11(4)16/h10,12-13,15H,5-9H2,1-4H3,(H,17,18)/t10-,12?,13+/m1/s1 INCHIAUX=BQKORJPYWHBSHM-VBUNGHGYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347935 SCANS=4908 56.050339 654301.4375 56.05323 21468.324219 57.034161 25080.429688 57.0681 27979.287109 57.07074 463108.40625 57.073559 21341.753906 57.375648 21031.591797 71.086212 724431.0625 72.081497 296761.4375 73.084732 101979.851562 74.060722 541951.625 84.04496 177144.078125 92.551918 24228.605469 98.060463 141839.53125 102.041237 78141.625 102.043983 54271.480469 102.055313 12005672.0 102.073349 33734.59375 104.312271 22373.519531 116.070793 552863.625 118.065163 38187.539062 120.065643 2628404.25 126.055107 55523.851562 130.159012 34022.335938 132.080978 30713.919922 133.083298 38582.808594 142.15892 1475708.125 143.162415 1350298.375 144.065369 3229010.5 144.080597 2654873.5 145.049866 163715.421875 145.084106 3293933.0 145.096359 35072.976562 162.02002 136042.96875 162.075851 3848433.0 168.174362 36503.957031 175.097397 49442.507812 186.184235 24230.359375 213.554123 20515.945312 214.179779 2334065.75 228.195938 198404.25 232.189972 95336.1875 256.190643 26591.683594 257.20929 29787.828125 274.101135 34176.863281 274.142853 205157.65625 274.2005 6616164.0 274.234406 1773586.375 274.262177 68249.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016347936 PEPMASS=296.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C14H27NO4/c1-5-7-8-9-12(6-2)15-13(14(17)18)10(3)19-11(4)16/h10,12-13,15H,5-9H2,1-4H3,(H,17,18)/t10-,12?,13+/m1/s1 INCHIAUX=BQKORJPYWHBSHM-VBUNGHGYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347936 SCANS=4909 55.45298 1856.616089 58.065441 5443.519043 63.969349 1818.900635 70.733398 2476.18042 79.914574 1950.737793 83.010643 3701.595215 92.552742 7375.741699 102.055321 17428.105469 120.658127 2484.89209 134.0952 4111.220703 137.059326 12025.604492 138.062958 13152.858398 139.353043 2269.709473 151.073593 2372.428955 166.047348 67966.140625 166.085678 10621.702148 170.189667 13938.644531 174.090866 3625.900635 175.093933 6763.887695 180.172043 31061.017578 192.171738 8316.572266 208.166733 10303.93457 210.182556 163139.3125 214.180191 36489.691406 234.147415 17332.759766 234.181915 11185.987305 236.161652 658937.0625 254.170624 3726.240967 255.037292 5660.237305 278.17215 583033.1875 296.126129 8886.34082 296.183228 214576.75 296.212524 4418.772461 296.233765 4387.630859 296.329041 3546.744385 END IONS BEGIN IONS TITLE=CCMSLIB00016347937 PEPMASS=332.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO6/c1-3-5-6-7-12(4-2)17-13(16(21)22)10-11-23-15(20)9-8-14(18)19/h12-13,17H,3-11H2,1-2H3,(H,18,19)(H,21,22)/t12?,13-/m0/s1 INCHIAUX=JKRCFGCXLZVFFZ-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347937 SCANS=4910 50.316292 3998.553711 52.092602 4141.618652 55.019321 4775.248047 56.047649 7696.082031 56.050362 152620.109375 57.070808 65577.375 64.740433 3604.932861 71.082497 6663.382324 71.086304 128345.867188 74.024277 44093.558594 74.060753 426645.1875 79.916443 5143.794922 83.049927 6419.951172 84.044952 38780.558594 85.028557 4929.904297 92.55352 11310.011719 101.023743 84041.179688 102.041252 13193.692383 102.055344 2152356.0 102.069283 17086.339844 102.073357 5922.145996 103.039337 7586.230957 109.753059 4264.652344 119.033958 7644.155762 120.065666 1154790.375 126.055069 45865.660156 138.054871 30315.416016 156.065857 6132.769531 162.188492 4256.740723 168.174667 106186.226562 174.075897 60884.496094 174.091248 29834.771484 175.095688 5814.97168 184.043411 5586.665527 184.060257 179348.109375 184.077194 5410.796875 200.632828 4963.289551 202.070923 198617.640625 203.054794 18950.539062 210.114761 7766.001953 211.118988 9402.487305 214.179916 250982.78125 220.081314 1318212.0 220.125198 7295.618164 232.190796 34394.382812 246.120132 4759.631836 263.048126 6445.489258 283.495667 4514.526855 286.203522 5966.788574 291.042389 5960.509766 301.510162 4361.870605 332.206207 2361597.5 332.287323 18175.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016347938 PEPMASS=332.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO6/c1-3-5-6-7-12(4-2)17-13(16(21)22)10-11-23-15(20)9-8-14(18)19/h12-13,17H,3-11H2,1-2H3,(H,18,19)(H,21,22)/t12?,13-/m0/s1 INCHIAUX=JKRCFGCXLZVFFZ-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347938 SCANS=4911 53.7598 1951.60791 56.050369 60923.8125 57.068581 2037.122803 57.07082 23754.707031 67.63736 2523.232666 71.086304 44222.445312 74.024429 17279.833984 74.060768 156287.265625 74.670601 2309.626709 79.344482 2257.644043 84.044777 11115.250977 92.552353 15205.333008 101.02375 33408.941406 102.041206 5976.188965 102.055344 866318.75 102.06884 4819.376953 103.038643 3065.459961 105.070213 7427.804199 106.561127 2933.384521 119.034332 3343.833984 120.065666 467230.03125 122.096458 6509.536133 126.055206 15242.115234 138.055237 8229.416992 138.772354 2635.683105 142.159195 9868.499023 151.075089 4365.894531 156.064972 3816.355713 159.112671 7165.641602 163.062454 4476.692871 168.174484 43752.867188 174.075897 25087.859375 174.091492 24018.947266 175.095154 5113.63623 184.060211 80670.875 202.070816 70191.007812 202.085831 1965.118896 203.054718 4560.184082 214.179993 89252.210938 214.200439 4948.755859 220.06369 8121.460938 220.081299 541850.0 232.189774 16899.546875 237.837128 2644.349365 263.049957 2830.002441 273.833008 2909.402344 304.21698 5817.164062 327.139526 3007.466797 332.207306 941587.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016347939 PEPMASS=354.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO6/c1-3-5-6-7-12(4-2)17-13(16(21)22)10-11-23-15(20)9-8-14(18)19/h12-13,17H,3-11H2,1-2H3,(H,18,19)(H,21,22)/t12?,13-/m0/s1 INCHIAUX=JKRCFGCXLZVFFZ-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347939 SCANS=4912 51.731159 2234.365479 59.798271 1853.582031 72.304604 1950.564575 80.13871 2132.114258 92.553307 2942.2146 103.075119 2452.878906 141.01593 10835.491211 170.190094 7549.27832 174.091125 8915.556641 182.977203 2467.838379 188.00766 2308.854736 197.04184 74489.992188 214.179886 9445.229492 224.05304 4244.270996 225.037003 4376.041016 236.16153 52722.351562 242.063583 17060.878906 254.171631 23491.986328 266.209473 2568.370361 297.307312 2643.913818 307.681 2369.018799 345.39679 2737.368896 354.188141 348756.96875 354.410339 4896.416992 END IONS BEGIN IONS TITLE=CCMSLIB00016347940 PEPMASS=234.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1ccccc1 INCHI=InChI=1S/C16H27N/c1-3-5-7-12-16(4-2)17-14-13-15-10-8-6-9-11-15/h6,8-11,16-17H,3-5,7,12-14H2,1-2H3 INCHIAUX=AUIXIJLVLROIPZ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347940 SCANS=4913 51.19302 814377.5625 55.022171 1005338.5625 57.068119 1534429.375 57.070709 16010169.0 58.554531 1999039.125 71.082474 1965099.625 71.086243 30295328.0 77.039284 1707188.375 79.054817 1155647.125 96.689728 1241405.25 97.667603 909277.0 103.054901 1103479.875 105.05574 3579484.5 105.07019 515727168.0 105.081627 2053059.0 105.084457 2407373.25 105.08918 1633703.375 119.085358 1352487.25 119.322037 1023262.0 120.080887 1010743.3125 122.078407 1531280.25 122.096512 230526848.0 146.097107 1444379.5 209.539597 1074108.75 216.818176 1274171.875 217.19455 3983897.0 234.172409 6305822.0 234.183685 4552223.0 234.221252 820123264.0 234.269897 5203263.0 234.297668 1455662.75 END IONS BEGIN IONS TITLE=CCMSLIB00016347941 PEPMASS=289.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C18H28N2O/c1-3-5-6-7-15(4-2)19-11-10-14-13-20-18-9-8-16(21)12-17(14)18/h8-9,12-13,15,19-21H,3-7,10-11H2,1-2H3 INCHIAUX=HKPAFOAOIQZJDQ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347941 SCANS=4914 52.308289 2030.803345 57.070831 3677.995117 58.066021 2178.049805 58.373341 1892.301636 62.922249 2040.196167 64.990097 2133.376465 70.088173 1969.908691 71.086067 6168.943359 72.045067 3433.732178 72.081512 66849.164062 72.085541 3520.077393 74.753258 2352.321045 76.05114 12871.419922 85.664207 2155.494629 86.096977 3427.965088 90.061691 2961.861816 92.553299 4955.253906 102.055527 3164.884521 105.070038 6011.770996 115.054581 4467.29248 115.511864 2143.043213 118.050003 51721.855469 126.95549 2391.543457 128.143326 4555.972168 130.158844 9488.300781 132.080673 9514.144531 134.059891 18033.0 142.158936 431787.46875 144.080521 6300.76416 148.075638 19249.068359 148.112457 3983.276123 156.173828 5271.633789 160.047638 9479.90332 160.052185 5065.543457 160.075424 1462072.5 160.10289 6629.94043 162.127167 19468.033203 168.068741 3958.894043 168.174393 53475.738281 174.091125 66841.3125 175.096115 4317.256348 176.1017 6134.637695 177.098221 13875.499023 191.117981 4791.493652 197.131302 2466.303955 209.539047 2356.831543 213.169144 2443.182861 214.180542 9718.916016 248.200256 5642.176758 260.869476 2398.180664 289.226227 448935.34375 289.253357 8794.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016347942 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C18H28N2O/c1-3-5-6-7-15(4-2)19-11-10-14-13-20-18-9-8-16(21)12-17(14)18/h8-9,12-13,15,19-21H,3-7,10-11H2,1-2H3 INCHIAUX=HKPAFOAOIQZJDQ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347942 SCANS=4915 54.567532 9499.688477 57.07085 34907.488281 57.281731 10082.165039 58.065708 15623.852539 59.225552 9535.21875 65.880676 9994.884766 67.552803 12044.888672 71.086304 58295.121094 72.081467 863849.9375 72.084831 12740.295898 72.085617 24757.744141 86.097221 12717.111328 92.551529 35773.058594 100.112267 13651.519531 109.330307 12106.779297 114.127502 15027.121094 115.054489 41826.980469 117.057343 19466.798828 128.143341 77964.9375 130.158936 108453.390625 132.080658 130429.421875 133.064529 13874.50293 134.059891 251323.0625 140.143021 18250.626953 142.06514 22263.617188 142.15892 5252777.5 144.080536 191936.40625 148.075607 291109.78125 156.174683 38342.597656 158.154007 87216.476562 159.068161 35937.347656 159.09024 53589.511719 160.024124 28023.90625 160.047623 126908.242188 160.054199 81785.75 160.075485 18192474.0 160.103027 120124.828125 160.134613 20577.216797 162.091476 21724.041016 174.091064 303456.875 177.101837 37828.484375 214.632553 12456.165039 256.372437 11758.375977 271.216553 47855.652344 272.200073 35659.238281 289.226807 4295134.0 298.433838 13559.361328 END IONS BEGIN IONS TITLE=CCMSLIB00016347943 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-3-5-6-7-10(4-2)11-8-9-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14) INCHIAUX=VBUSODWECICJKC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347943 SCANS=4916 52.00246 3447.830566 55.728062 3301.347168 57.068111 8386.996094 57.07074 128121.382812 57.073589 3971.380127 63.629471 3681.300537 64.293259 3269.873047 67.792877 4452.375 67.839043 4170.473633 71.08625 189300.109375 71.090202 9372.567383 82.376106 3711.633301 83.060852 4976.404297 88.022247 13264.053711 92.553123 31314.039062 108.011642 279974.875 112.087173 5114.624512 126.002708 25772.751953 126.022003 4079517.75 126.036949 21287.480469 126.041344 24881.521484 126.063164 6601.692871 134.02684 37399.328125 137.059372 4486.535156 144.032318 5827.795898 152.118225 12856.079102 156.138641 6907.860352 158.153488 6471.456055 171.37999 4344.634766 192.065277 10290.672852 192.083344 8708.807617 203.653824 4168.768066 220.179596 19593.287109 221.091171 4692.417969 238.090179 34112.929688 238.107239 11747.861328 238.146729 1215833.25 238.189514 39510.101562 238.226456 46890.804688 247.533478 4276.569336 END IONS BEGIN IONS TITLE=CCMSLIB00016347944 PEPMASS=260.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-3-5-6-7-10(4-2)11-8-9-15(12,13)14/h10-11H,3-9H2,1-2H3,(H,12,13,14) INCHIAUX=VBUSODWECICJKC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347944 SCANS=4917 50.6115 2151.317627 57.068581 1510.08374 57.070759 13296.53418 63.342999 1942.491455 69.070663 13667.501953 71.082581 2511.460205 71.086082 16619.845703 71.924637 1831.084473 74.060043 1836.107422 83.085541 2376.694092 86.09668 4989.59668 90.037643 4780.786133 92.550682 3096.007568 96.99836 2368.56543 99.827667 2033.585815 102.055313 5206.098633 102.091743 5077.286621 105.070038 20511.701172 109.6269 2192.229736 112.075546 2752.312744 120.04451 41349.996094 122.096497 29904.798828 130.086227 17942.177734 130.97731 6812.412109 132.102066 2541.387939 134.026184 3424.679199 136.04216 3460.070557 139.058502 6029.381348 148.003799 130715.960938 148.013153 4322.275879 148.039093 534087.5625 148.096603 32255.214844 152.945007 2204.232178 156.174149 2418.274902 162.019287 23507.851562 162.076401 2341.984619 175.09787 2739.959229 190.085693 16991.882812 196.205566 7321.765137 200.164352 4388.275391 214.162476 6686.075684 214.216202 7960.472656 232.167343 2806.943604 242.210785 10058.664062 260.128906 306146.9375 260.164429 332925.5625 260.222076 23039.947266 END IONS BEGIN IONS TITLE=CCMSLIB00016347945 PEPMASS=273.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H28N2/c1-3-5-6-9-16(4-2)19-13-12-15-14-20-18-11-8-7-10-17(15)18/h7-8,10-11,14,16,19-20H,3-6,9,12-13H2,1-2H3 INCHIAUX=VCPPVPZSAQBFOC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347945 SCANS=4918 57.070789 60960.757812 64.428383 20722.189453 68.583061 21594.480469 71.08625 102536.195312 72.081497 1707157.125 72.08567 60030.066406 76.26931 27676.224609 86.096657 23520.679688 100.112411 40002.917969 115.054573 29837.410156 117.070297 76910.945312 118.065262 239767.71875 130.159058 212225.390625 132.080597 304853.71875 142.136185 59876.707031 142.158966 10588235.0 143.072861 62619.765625 144.057037 184509.140625 144.06189 104050.40625 144.080658 23523628.0 144.10408 167566.046875 144.110992 52653.246094 156.174988 48576.828125 160.075516 53098.613281 202.855774 27295.708984 240.708511 24135.291016 256.205383 61760.609375 270.346252 30083.533203 273.199738 45970.8125 273.232086 6748686.5 END IONS BEGIN IONS TITLE=CCMSLIB00016347946 PEPMASS=273.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C18H28N2/c1-3-5-6-9-16(4-2)19-13-12-15-14-20-18-11-8-7-10-17(15)18/h7-8,10-11,14,16,19-20H,3-6,9,12-13H2,1-2H3 INCHIAUX=VCPPVPZSAQBFOC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347946 SCANS=4919 54.926819 21422.425781 56.050529 23852.865234 57.070709 215065.4375 57.072731 21243.023438 58.065929 45734.402344 68.307114 39382.964844 71.086243 293646.625 72.081467 4327888.5 86.09684 79799.0625 91.054718 38794.488281 92.553978 39316.878906 100.112488 82502.5625 112.113007 31219.025391 115.054451 79150.421875 117.057693 39639.875 117.069572 194403.953125 118.065231 586976.25 130.159103 467650.53125 132.080536 657148.5 135.268417 32083.789062 142.115494 34848.277344 142.135834 178109.0 142.158951 24303772.0 142.189026 62914.816406 142.208664 34831.109375 143.072784 151211.0 143.24617 54546.359375 144.036087 82060.585938 144.043747 78498.382812 144.050446 141854.0625 144.057022 457197.65625 144.062241 297045.90625 144.080612 57226944.0 144.099548 278004.75 144.104233 346085.1875 144.111404 137650.375 144.117523 57366.832031 144.131943 54392.785156 144.922516 47130.171875 145.064163 38720.292969 155.059082 28988.158203 156.174728 117929.53125 161.108109 33168.996094 174.090714 45107.738281 256.204712 260939.40625 273.231995 14319363.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347947 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-Octanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1ccc(O)cc1 INCHI=InChI=1S/C16H27NO/c1-3-5-6-7-15(4-2)17-13-12-14-8-10-16(18)11-9-14/h8-11,15,17-18H,3-7,12-13H2,1-2H3 INCHIAUX=BEDHFSCXSLMLDB-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347947 SCANS=4920 55.813301 10133.219727 57.070709 142362.328125 59.806049 12388.462891 62.55315 13036.663086 71.08622 228743.1875 74.254318 12093.769531 77.039581 12885.80957 91.054581 30147.519531 92.550659 35618.710938 93.07032 52149.585938 93.576027 11618.853516 103.054527 30428.296875 110.877586 15233.40918 121.046547 57537.539062 121.050987 35227.835938 121.064873 7655037.0 121.082863 48168.6875 130.158951 353333.46875 130.168961 16004.817383 136.075897 17005.681641 138.082504 10848.999023 138.091156 566732.0 146.681763 12920.543945 233.189575 66300.15625 250.162598 43099.269531 250.216034 6006693.5 250.27002 43136.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016347948 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-Octanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1ccc(O)cc1 INCHI=InChI=1S/C16H27NO/c1-3-5-6-7-15(4-2)17-13-12-14-8-10-16(18)11-9-14/h8-11,15,17-18H,3-7,12-13H2,1-2H3 INCHIAUX=BEDHFSCXSLMLDB-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch2_P2_E4.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347948 SCANS=4921 57.068062 19494.869141 57.070728 276827.34375 61.49509 12278.884766 62.009232 13127.19043 62.553188 31092.1875 66.412872 15172.728516 69.070557 23507.175781 71.082443 23834.191406 71.086227 353014.1875 73.914673 15919.851562 80.017067 14720.71875 81.654648 15630.584961 82.567284 14177.158203 83.899277 14715.955078 87.681267 14820.035156 91.054649 36824.828125 92.553062 52728.753906 93.070297 136016.609375 95.049149 18528.705078 103.054413 61491.644531 105.070137 337616.75 108.646019 14070.970703 109.173073 15581.709961 118.955917 14283.176758 120.080887 66115.875 121.046623 83447.671875 121.050797 54370.578125 121.064888 13658585.0 121.08297 99752.34375 122.096367 23548.453125 130.158981 659984.4375 130.168991 22026.785156 133.89415 14614.796875 136.075607 37394.46875 138.091187 1023359.75 162.127426 19862.289062 197.131592 16516.525391 232.205597 248096.28125 233.031555 18528.017578 233.189713 110304.695312 250.143768 71553.726562 250.162415 72475.75 250.172852 55371.941406 250.216125 11953897.0 250.258865 71764.0625 250.269775 89358.742188 250.285538 30373.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016347949 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCS INCHI=InChI=1S/C11H15NO3S/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-16/h1-4,10,12-13,16H,5-7H2,(H,14,15) INCHIAUX=ZIDKZANFMWFSCM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347949 SCANS=4922 50.11578 1465.871826 54.614552 1733.816162 55.83041 1643.724731 61.01144 4656.750488 67.297363 1446.572266 74.40152 1950.522949 75.027039 21183.378906 78.033562 2682.800049 78.037827 36172.78125 92.053223 9020.842773 92.55397 2567.994385 95.865303 1855.810547 107.049423 3930.27832 122.05999 9549.612305 122.088699 2377.763428 124.104012 4656.777832 132.070114 2361.885498 136.025513 2133.628662 137.05957 94216.851562 137.070282 3638.416992 148.07518 2320.263916 151.114548 2437.261719 157.568665 1801.082397 159.415268 1918.666016 165.054398 204598.609375 184.957672 1797.746338 211.075287 1912.568115 242.086563 1819.458618 242.091049 2261.869873 242.117188 21101.826172 242.210175 2092.260742 242.2836 6644.139648 250.60582 2010.930542 END IONS BEGIN IONS TITLE=CCMSLIB00016347950 PEPMASS=286.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO5S/c14-8-3-1-7(2-4-8)5-9(11(15)16)13-10(6-19)12(17)18/h1-4,9-10,13-14,19H,5-6H2,(H,15,16)(H,17,18) INCHIAUX=IVDJNSUKHQZRRD-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347950 SCANS=4923 50.473419 1726.07959 58.995701 2260.360596 59.93668 1952.768555 73.666443 1768.136597 73.906837 1821.91333 74.258133 1913.46106 75.027069 18645.949219 76.022308 13273.626953 79.070892 2053.709961 86.990417 5201.286133 92.053268 4609.479492 92.553009 5368.59668 95.759758 2200.568115 105.000763 25937.050781 105.070084 6297.792969 107.049438 137881.03125 114.091507 9757.375 115.095177 7748.560059 121.028519 237304.0625 122.02713 374982.0625 132.044479 20802.537109 133.05246 5536.12793 134.059952 35921.445312 135.0439 29350.507812 136.075836 10829.833008 137.051346 6574.922852 137.059555 362301.53125 146.059906 64053.671875 148.075668 11432.420898 150.054581 17246.3125 151.062775 7013.730469 152.070557 40725.613281 164.069855 10799.755859 165.04361 8635.243164 165.054459 568603.6875 168.129883 2310.670654 179.117706 4609.735352 180.121506 3683.189941 213.373749 2269.685059 226.158295 3642.218506 230.926361 2164.779297 240.077072 2852.807617 240.101624 61456.90625 240.120834 1409.229858 250.084457 2541.915039 268.096527 60697.675781 286.07901 4612.632324 286.106537 184900.234375 286.160004 9835.979492 286.230438 17880.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016347951 PEPMASS=286.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO5S/c14-8-3-1-7(2-4-8)5-9(11(15)16)13-10(6-19)12(17)18/h1-4,9-10,13-14,19H,5-6H2,(H,15,16)(H,17,18) INCHIAUX=IVDJNSUKHQZRRD-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:2315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347951 SCANS=4924 53.39164 1516.883301 55.666561 1818.490479 58.662209 1679.964966 81.034149 2268.618652 86.990097 3321.518799 92.550728 2413.45459 104.999908 2074.591064 105.070198 4895.115723 107.049217 2663.131592 115.293503 2074.34375 118.233032 2022.098755 119.049263 12072.698242 121.065163 2271.613281 123.036041 3851.215332 123.044113 43392.90625 135.067688 3391.603516 136.075592 23828.869141 136.531784 2100.095703 147.043976 30521.982422 151.021057 56971.140625 165.054367 86552.507812 182.081055 14397.425781 194.063278 8879.054688 205.12204 2203.740234 226.158752 3537.272949 240.045593 2997.923828 240.068527 68511.40625 242.128815 12017.321289 251.202118 3483.379639 269.244934 3034.508057 277.99353 2219.285645 286.074677 22434.078125 286.160614 19006.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016347952 PEPMASS=239.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H18N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,6-8,13H2,(H,16,17) INCHIAUX=NDEVMMPMKOLXCN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347952 SCANS=4925 53.344769 1658.417725 57.744671 1630.374023 58.06599 10828.478516 63.041111 1482.434082 76.363197 1926.06897 85.795273 1693.053101 90.977081 5556.593262 92.549133 5316.004883 92.555382 3455.840332 121.06517 12000.28125 123.04406 2595.846924 123.080673 2551.4104 129.118179 1738.787476 144.794708 1881.385742 147.043716 4154.769531 147.59938 2134.693359 148.075516 3933.358154 150.079163 3560.026611 150.091309 68964.554688 165.054779 9725.041016 176.106705 21504.949219 193.133057 17104.960938 222.090179 3582.47168 222.11203 81473.265625 222.129791 4627.14209 239.13855 95396.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016347953 PEPMASS=239.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H18N2O3/c13-6-1-7-14-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,14-15H,1,6-8,13H2,(H,16,17) INCHIAUX=NDEVMMPMKOLXCN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347953 SCANS=4926 56.05019 26466.521484 57.04554 249345.59375 57.805012 18559.191406 58.065842 75955.367188 59.06126 22190.089844 59.981468 16039.272461 60.081669 19945.300781 65.217308 18567.267578 66.839478 21410.509766 70.356506 16763.201172 73.076721 500009.75 74.084579 141147.125 75.092323 202300.390625 79.04084 20007.806641 86.186317 18962.089844 92.552147 46496.582031 99.092056 4063776.5 106.065521 48366.035156 107.043747 16395.416016 107.0494 850160.875 119.049156 145194.453125 121.065041 147323.5625 123.04409 268435.03125 124.969513 22282.314453 134.059952 1123200.375 134.070389 45071.199219 147.043594 210034.015625 147.052628 19542.679688 151.086426 2753933.75 165.054443 766526.875 188.193161 22868.486328 193.097137 61621.304688 193.133377 7371025.0 197.091827 1274096.125 234.286987 21664.337891 239.087936 52807.027344 239.13858 6241362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347954 PEPMASS=367.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C17H26N4O5/c1-18-17(19-2)20-9-3-4-13(15(23)24)21-14(16(25)26)10-11-5-7-12(22)8-6-11/h5-8,13-14,21-22H,3-4,9-10H2,1-2H3,(H,23,24)(H,25,26)(H2,18,19,20)/t13-,14?/m0/s1 INCHIAUX=XFWWVBFQNVZWAO-LSLKUGRBSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347954 SCANS=4927 69.547531 2309.15332 70.065819 26453.166016 71.060944 8690.191406 72.081451 6302.104492 87.079803 3391.952148 88.087463 62593.074219 91.797943 3445.582275 92.553017 19859.121094 100.087196 3046.913086 103.260422 2251.560303 110.374969 2526.693604 113.071167 19106.662109 114.10289 8003.538086 115.110657 18365.435547 116.070763 42423.117188 119.04892 5940.172852 119.638847 2906.395264 121.064827 2716.069336 123.043739 8276.121094 128.103745 2650.036621 135.06781 3698.250977 136.075439 5231.679199 140.117798 4313.321777 141.101822 8453.904297 142.133011 5333.331055 147.044189 10052.308594 147.100037 7718.064941 158.092529 8469.248047 158.128616 269897.625 159.160263 8105.803711 165.054565 28531.181641 182.080215 3705.894775 186.123459 8968.161133 187.131714 4270.530273 188.105911 3123.16748 188.139404 4383.268555 190.122101 37094.789062 202.142548 18420.689453 203.135529 1550.863647 203.15007 103153.328125 203.169373 4785.432617 232.143448 9197.821289 233.12825 43615.226562 234.112137 200915.984375 236.127853 21250.378906 276.135284 5379.190918 277.117188 16773.390625 277.20105 13170.824219 278.150574 7452.945801 279.13266 12476.105469 280.088776 5428.945312 280.117645 86762.742188 322.139771 35371.53125 323.206543 8200.074219 367.197021 830209.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347955 PEPMASS=367.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C17H26N4O5/c1-19-17(20-9-3-4-13(18)15(23)24)21(2)14(16(25)26)10-11-5-7-12(22)8-6-11/h5-8,13-14,22H,3-4,9-10,18H2,1-2H3,(H,19,20)(H,23,24)(H,25,26)/t13-,14?/m0/s1 INCHIAUX=ZFAWVPKFOCPHQH-LSLKUGRBSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347955 SCANS=4928 69.547531 2309.15332 70.065819 26453.166016 71.060944 8690.191406 72.081451 6302.104492 87.079803 3391.952148 88.087463 62593.074219 91.797943 3445.582275 92.553017 19859.121094 100.087196 3046.913086 103.260422 2251.560303 110.374969 2526.693604 113.071167 19106.662109 114.10289 8003.538086 115.110657 18365.435547 116.070763 42423.117188 119.04892 5940.172852 119.638847 2906.395264 121.064827 2716.069336 123.043739 8276.121094 128.103745 2650.036621 135.06781 3698.250977 136.075439 5231.679199 140.117798 4313.321777 141.101822 8453.904297 142.133011 5333.331055 147.044189 10052.308594 147.100037 7718.064941 158.092529 8469.248047 158.128616 269897.625 159.160263 8105.803711 165.054565 28531.181641 182.080215 3705.894775 186.123459 8968.161133 187.131714 4270.530273 188.105911 3123.16748 188.139404 4383.268555 190.122101 37094.789062 202.142548 18420.689453 203.135529 1550.863647 203.15007 103153.328125 203.169373 4785.432617 232.143448 9197.821289 233.12825 43615.226562 234.112137 200915.984375 236.127853 21250.378906 276.135284 5379.190918 277.117188 16773.390625 277.20105 13170.824219 278.150574 7452.945801 279.13266 12476.105469 280.088776 5428.945312 280.117645 86762.742188 322.139771 35371.53125 323.206543 8200.074219 367.197021 830209.125 END IONS BEGIN IONS TITLE=CCMSLIB00016347956 PEPMASS=415.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O8S/c20-10-3-1-9(2-4-10)7-12(16(24)25)18-11(15(22)23)5-6-14(21)19-13(8-28)17(26)27/h1-4,11-13,18,20,28H,5-8H2,(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t11-,12?,13-/m0/s1 INCHIAUX=CYQYFPDSRWRNSJ-RXTYADHFSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:2986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347956 SCANS=4929 70.515831 2112.380615 80.036911 2315.111328 82.486343 2316.905273 84.04496 8142.962402 91.823647 2198.675049 119.049507 2436.422363 122.02713 9891.045898 123.043953 3274.795898 130.050156 16295.728516 136.075516 3833.171143 142.03215 15364.359375 165.054535 7732.846191 168.805298 2624.179932 182.080902 10105.732422 184.075363 3215.683594 188.037399 32978.273438 202.067322 2031.969482 202.086014 54922.25 220.095749 12998.958984 234.042633 59447.121094 248.09137 159168.453125 294.097015 4659.085938 323.103973 3255.445068 326.165039 2614.217529 369.111359 34505.167969 374.288879 2668.439453 397.310211 9561.037109 415.116638 31979.361328 END IONS BEGIN IONS TITLE=CCMSLIB00016347957 PEPMASS=472.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O9S/c23-11-3-1-10(2-4-11)7-13(19(30)31)21-12(18(28)29)5-6-15(24)22-14(9-32)17(27)20-8-16(25)26/h1-4,12-14,21,23,32H,5-9H2,(H,20,27)(H,22,24)(H,25,26)(H,28,29)(H,30,31) INCHIAUX=FTOKQXUUVCUDSU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:2547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347957 SCANS=4930 53.824211 1780.721069 70.829033 2464.046875 76.022232 12665.727539 84.044739 5649.42627 90.723686 2402.34082 92.551422 3218.119141 95.462173 2329.960205 103.774147 2750.045898 116.016617 9886.984375 142.032028 22358.322266 144.010803 6951.532227 149.107178 2507.950439 162.021423 22752.648438 165.054337 5392.458008 170.026581 14347.800781 179.048141 29891.470703 182.081024 3511.071289 188.03862 3874.251709 199.054382 4385.365723 202.086029 11933.333008 220.096542 6476.89502 227.048187 3399.460449 245.058563 21667.248047 248.071915 1978.842529 248.091217 117739.5625 248.116943 4525.41748 273.053497 4899.364746 276.464935 2452.768311 291.064697 23527.570312 294.097229 12472.700195 330.45166 2930.90625 351.101044 2691.693604 397.104004 15659.787109 426.132721 10972.414062 472.139496 19139.667969 END IONS BEGIN IONS TITLE=CCMSLIB00016347958 PEPMASS=300.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H17NO5S/c15-9-3-1-8(2-4-9)7-11(13(18)19)14-10(5-6-20)12(16)17/h1-4,10-11,14-15,20H,5-7H2,(H,16,17)(H,18,19)/t10-,11?/m0/s1 INCHIAUX=FGUALZGRZFRVSM-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:3586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347958 SCANS=4931 53.933781 1829.548218 62.38192 1587.003174 62.975311 1579.611938 68.126213 2526.638672 74.440529 2018.024414 81.633263 1995.133423 88.022079 9300.931641 90.037712 4589.195312 92.549828 6862.178223 102.037354 4404.918457 107.049469 7884.120605 119.049347 11782.00293 119.71154 2135.813965 121.064857 3014.115723 123.044197 35462.070312 134.016693 2972.189941 134.026932 56085.691406 135.067703 17265.076172 136.042328 4251.674805 136.075562 7037.941406 145.967957 2429.526123 147.043823 26586.283203 165.05455 62312.699219 165.068024 4335.053223 171.993225 2301.927979 182.080322 3938.856445 191.052444 3632.335938 208.07933 14753.446289 220.096909 3630.15918 236.073883 3612.532959 254.084274 137776.0625 286.230133 2425.823975 300.089752 41442.640625 300.119598 2653.134277 END IONS BEGIN IONS TITLE=CCMSLIB00016347959 PEPMASS=300.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H17NO5S/c15-9-3-1-8(2-4-9)7-11(13(18)19)14-10(5-6-20)12(16)17/h1-4,10-11,14-15,20H,5-7H2,(H,16,17)(H,18,19)/t10-,11?/m0/s1 INCHIAUX=FGUALZGRZFRVSM-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347959 SCANS=4932 53.766079 1918.721436 61.55827 1778.580444 65.152657 2018.595337 66.84034 1841.896118 75.027 16763.724609 76.889816 1961.771729 88.022171 15628.457031 90.037514 6271.05957 92.553703 5780.838379 95.049896 2363.440674 99.996323 1869.134155 107.049339 5642.957031 108.681709 2064.8396 119.04924 20744.986328 121.065277 2423.474365 123.044182 55460.605469 134.026993 75874.84375 135.067963 21098.701172 136.04277 7591.819824 136.075699 6109.160645 144.549744 2065.286865 147.043915 38976.214844 162.092743 2404.086182 165.054504 88817.492188 167.053604 3602.927734 182.082001 3057.877686 191.052704 3151.313232 197.256897 2462.357178 208.079102 16177.232422 212.652832 2434.725586 220.09729 3101.512207 236.073624 5086.17041 254.084183 161885.125 265.214081 3759.597656 300.089447 58349.953125 300.177826 10441.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016347960 PEPMASS=197.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H12N2O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5,10H2,(H,13,14) INCHIAUX=XJPHGGXFBWOHFL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347960 SCANS=4933 57.045559 197355.703125 63.647011 2332.821289 65.104218 2367.29834 65.109329 2708.747559 71.302933 2678.772217 72.786819 2149.317627 79.765297 2261.00708 90.555344 2897.262939 92.550453 3105.759033 93.226318 2935.935547 96.340584 2739.233643 103.369797 2832.689209 107.0494 41519.722656 119.049377 22693.070312 121.064888 109250.015625 123.044037 69645.359375 126.754158 2915.29834 131.117661 3848.042236 134.059998 45144.089844 147.043961 31232.486328 151.086395 1183950.625 151.111328 6665.098145 157.340164 2614.334717 165.054443 117074.679688 197.091873 75097.773438 197.183975 7936.013672 200.836304 2904.380127 END IONS BEGIN IONS TITLE=CCMSLIB00016347961 PEPMASS=197.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C9H12N2O3/c10-11-8(9(13)14)5-6-1-3-7(12)4-2-6/h1-4,8,11-12H,5,10H2,(H,13,14) INCHIAUX=XJPHGGXFBWOHFL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347961 SCANS=4934 50.172131 2694.549561 57.045582 266824.21875 57.04969 4965.712891 60.58358 3637.426025 67.098663 3649.600098 80.265137 3767.591797 92.554443 10775.756836 107.049454 62461.070312 109.525757 3386.823486 113.278503 3108.71167 119.049103 22119.5 120.114708 3249.951172 121.064941 143994.59375 121.073792 5389.65332 123.04409 81733.484375 131.621796 4001.548584 134.059891 53557.746094 136.33989 3548.776367 138.143692 3522.709961 146.053879 3826.407715 147.043732 46598.640625 151.086456 1591489.625 156.119583 3550.961914 159.006195 3914.953857 165.054367 147827.09375 177.376328 4125.925781 197.091949 92097.375 END IONS BEGIN IONS TITLE=CCMSLIB00016347962 PEPMASS=290.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H19N3O3/c1-18(7-6-12-9-16-10-17-12)14(15(20)21)8-11-2-4-13(19)5-3-11/h2-5,9-10,14,19H,6-8H2,1H3,(H,16,17)(H,20,21) INCHIAUX=RPDVPXXUKKJHAR-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347962 SCANS=4935 54.034821 137711.484375 61.03476 178815.453125 66.438477 129918.867188 68.050117 194541.09375 92.549049 429887.75 96.069023 165883.265625 97.070251 313475.125 97.076447 5987732.5 109.076271 19260338.0 109.082336 301212.28125 109.084084 396739.6875 121.064827 354015.78125 124.08699 1358093.5 126.102562 2437421.25 137.094757 182299.375 148.075638 1380607.625 202.367767 204776.5 234.808701 151409.234375 244.144043 89329152.0 244.195557 601937.0625 250.808441 186950.421875 290.149353 52073208.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347963 PEPMASS=312.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H19N3O3/c1-18(7-6-12-9-16-10-17-12)14(15(20)21)8-11-2-4-13(19)5-3-11/h2-5,9-10,14,19H,6-8H2,1H3,(H,16,17)(H,20,21) INCHIAUX=RPDVPXXUKKJHAR-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347963 SCANS=4936 59.73085 21509.871094 75.03331 21976.095703 78.031853 27926.59375 87.610893 23986.011719 88.493271 22379.546875 88.703377 20228.220703 92.553238 83753.382812 106.891182 23233.3125 118.050034 24595.720703 119.057747 31830.890625 126.102669 22050.400391 131.057739 213586.484375 132.055557 39023.757812 132.065613 305019.6875 133.037186 24032.011719 145.79715 23218.185547 148.084351 5382246.0 153.594528 25315.765625 154.421707 20477.769531 155.69281 20617.896484 160.083893 37171.128906 161.091965 35786.96875 172.072464 31466.335938 184.44516 25609.132812 205.082047 134652.84375 210.655045 24464.191406 214.094742 23182.865234 216.063187 73741.601562 244.144043 101177.351562 266.125946 485869.625 284.13678 53302.789062 294.120148 179449.28125 312.055237 85934.132812 312.131317 12852984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347964 PEPMASS=334.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H19N3O5/c1-19-9-17-8-11(19)7-14(16(23)24)18-13(15(21)22)6-10-2-4-12(20)5-3-10/h2-5,8-9,13-14,18,20H,6-7H2,1H3,(H,21,22)(H,23,24)/t13?,14-/m0/s1 INCHIAUX=IFNCZPFPZLTMLL-KZUDCZAMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:2482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347964 SCANS=4937 58.34354 9323.523438 58.481091 8658.783203 69.366547 8803.813477 75.091309 7810.025391 83.533752 12747.207031 92.549347 14471.117188 92.554947 11352.72168 95.061234 17575.179688 96.062302 18535.861328 96.068619 534940.875 97.076462 371573.96875 103.138321 11482.661133 106.555229 10611.277344 107.049149 20156.628906 109.076332 334210.5 110.071571 136378.796875 110.083267 52933.664062 110.659943 10055.423828 123.044029 9800.850586 124.086983 1625972.625 125.071037 128023.320312 125.09481 457897.6875 126.102661 166039.375 146.059235 11200.24707 148.07579 65727.25 153.031265 12205.245117 153.065674 253106.921875 153.078033 12819.008789 154.073593 57131.476562 154.084152 9664.374023 155.081802 24926.716797 165.054718 16795.017578 165.08963 16882.0625 166.086914 9906.598633 169.084183 71864.210938 170.091995 95583.578125 183.100433 18119.451172 192.06575 62176.507812 194.081024 11514.164062 213.896027 10803.261719 238.070984 16304.21875 238.159058 13199.785156 244.143829 113538.078125 272.138947 40426.238281 288.13385 26959.912109 290.1492 202231.109375 334.139069 2841785.0 334.224762 39259.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016347965 PEPMASS=256.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO3S/c1-17-7-6-13-11(12(15)16)8-9-2-4-10(14)5-3-9/h2-5,11,13-14H,6-8H2,1H3,(H,15,16) INCHIAUX=PYVHAQZYEQCXAZ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347965 SCANS=4938 51.52087 1628.314453 54.759491 1881.449585 75.026993 95776.34375 79.294594 1770.828247 90.665482 1846.017334 92.053284 1982.158691 92.47464 1757.654419 92.551567 2943.402588 92.85408 2131.297607 96.068413 3981.562744 97.076424 3404.262207 111.973221 2046.920288 116.07048 5131.818359 124.086922 12382.063477 132.986221 2192.369629 133.9832 2991.883301 138.102509 52130.605469 139.109894 1864.630737 153.06543 2517.794434 160.062225 2631.33667 168.019424 2776.830322 175.547546 2463.239746 211.074905 2097.259277 256.101868 4825.84668 256.12915 23784.216797 256.162323 7533.62207 256.299011 4523.955566 END IONS BEGIN IONS TITLE=CCMSLIB00016347966 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCCO INCHI=InChI=1S/C12H17NO4/c14-7-1-6-13-11(12(16)17)8-9-2-4-10(15)5-3-9/h2-5,11,13-15H,1,6-8H2,(H,16,17) INCHIAUX=DPNAHCDSFFVNEA-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347966 SCANS=4939 55.365761 3810.158936 57.489521 3629.584717 58.065849 6805.978516 60.076801 4296.941895 62.51469 3697.370605 63.713032 5158.015137 74.814743 4049.795898 76.072189 7199.469727 76.07637 135525.296875 90.102966 4384.003906 92.549294 17030.820312 92.555496 8729.6875 95.049683 9751.19043 107.049652 16183.022461 119.049217 91419.890625 121.064873 176206.453125 121.071503 3362.584717 121.07373 6644.444824 122.777252 4597.531738 123.034866 9143.801758 123.044098 233777.953125 124.604347 4940.413574 133.064682 5791.693848 134.060028 9202.680664 135.067688 27138.089844 136.075592 30755.761719 147.043884 176985.6875 148.075653 18514.605469 150.091187 328008.65625 165.054398 396701.875 176.10675 43664.421875 178.086227 14133.542969 180.064819 7673.725098 183.038498 4323.092773 194.08049 17659.123047 194.117371 1962272.25 194.154221 14665.145508 222.112656 30620.550781 240.070892 17163.792969 240.122574 1645052.875 240.161758 7316.586426 240.173233 14837.045898 243.834137 4632.625977 END IONS BEGIN IONS TITLE=CCMSLIB00016347967 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-7-1-2-8-15-12(13(17)18)9-10-3-5-11(16)6-4-10/h3-6,12,15-16H,1-2,7-9,14H2,(H,17,18) INCHIAUX=SEWIXGHDKNFQRR-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:1135 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347967 SCANS=4940 57.045582 318728.71875 57.070728 44159.730469 59.061062 87770.726562 64.634003 20807.482422 70.065811 26315.449219 72.08136 107060.429688 74.096893 40652.007812 77.145409 24259.839844 84.298409 24085.888672 87.092209 234120.046875 88.100021 56805.050781 89.107697 126368.882812 90.517578 24517.148438 91.328087 22031.910156 92.55143 88946.28125 107.049454 491521.0 113.099609 66881.53125 113.10762 1894995.375 113.115883 30960.535156 119.049393 64128.65625 121.064957 159772.9375 123.044456 169474.25 134.060028 637645.25 147.044098 119406.75 149.059128 27290.84375 151.086517 4135855.25 165.054535 577507.8125 197.092026 1703340.0 207.149048 3534768.0 241.144318 24663.513672 253.154373 4949045.0 259.956451 26409.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016347968 PEPMASS=326.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO5S/c1-2-7-22-9-13(15(20)21)16-12(14(18)19)8-10-3-5-11(17)6-4-10/h2-6,12-13,16-17H,1,7-9H2,(H,18,19)(H,20,21)/t12?,13-/m0/s1 INCHIAUX=MGNZVENRGBYMSN-ABLWVSNPSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch5_P5_E8.mzML:scan:4661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347968 SCANS=4941 51.999779 1810.835938 73.011353 79866.515625 80.152 1968.239502 92.548767 5294.751465 92.554771 4251.958008 96.403221 2023.497314 107.049889 2538.682617 123.044273 5148.039062 145.031693 206351.640625 145.043777 4429.992676 147.04422 2925.372803 165.054337 5845.865234 183.100967 4088.748535 238.052872 6600.419922 274.860443 2507.328369 280.099274 11114.966797 326.104828 5809.683105 326.341736 3898.692871 326.377899 8050.467773 END IONS BEGIN IONS TITLE=CCMSLIB00016347969 PEPMASS=283.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-14-7-3-5-12(16(20)21)15(14)18-9-10-8-17-13-6-2-1-4-11(10)13/h1-8,17-19H,9H2,(H,20,21) INCHIAUX=RLSDEKDTMXSRDU-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347969 SCANS=4942 51.09164 1965.754028 61.011509 7637.850586 62.384548 2150.55249 64.134598 2157.916992 69.070572 40095.511719 69.976799 3028.607178 70.005043 2229.862061 72.377907 2025.853516 81.045303 15120.175781 83.061157 4176.944336 85.0653 3530.280518 87.007759 3337.120605 92.550179 2438.420898 93.353241 2541.446777 98.096947 6789.841797 99.676811 2511.604004 101.042191 21835.083984 103.058098 24925.158203 107.060638 5890.087891 116.107162 77343.140625 120.080887 26720.115234 122.071327 845862.5 123.075119 11370.450195 124.086952 464120.0 125.090446 6323.275879 126.066101 8655.056641 126.108528 6132.460938 129.054016 77948.882812 130.065079 114018.765625 132.083801 11157.089844 134.097031 3844.641602 136.039154 48962.699219 136.0616 4872.69873 137.05957 13017.395508 138.066284 2425.282227 138.119339 2849.682617 141.610382 2985.461914 144.047852 4189.969238 147.064301 14037.271484 149.081894 3099.105957 150.094269 3941.811768 150.195526 2401.006104 151.097458 3859.616211 153.11351 12619.84668 154.050461 27235.851562 154.085754 7567.105957 156.058746 7151.358887 160.095901 41080.269531 161.114975 11971.356445 162.111496 653683.75 163.114594 114429.21875 164.034027 6846.185059 165.13028 4814.338867 166.060226 16266.837891 168.075638 6170.891113 179.109787 6586.868652 182.055344 2505.391113 214.79744 2748.453369 217.143845 2858.593994 225.123062 3054.495605 234.623978 2436.293457 237.101654 14413.567383 247.086792 6048.271973 248.069733 7788.029297 250.073593 32607.996094 250.117722 4950.297363 255.126495 4268.696289 265.067902 5949.390137 265.096466 129568.617188 271.157471 8927.947266 281.159729 110058.796875 283.106781 833073.9375 283.174133 15926.514648 283.282074 3799.032959 END IONS BEGIN IONS TITLE=CCMSLIB00016347970 PEPMASS=283.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H14N2O3/c19-14-7-3-5-12(16(20)21)15(14)18-9-10-8-17-13-6-2-1-4-11(10)13/h1-8,17-19H,9H2,(H,20,21) INCHIAUX=RLSDEKDTMXSRDU-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347970 SCANS=4943 52.325272 2390.45752 57.61565 2171.020752 65.146843 2250.070557 70.625908 2286.097412 70.775673 4667.326172 81.045288 5952.124512 92.550583 5085.29541 93.984413 2396.608154 103.054489 2173.672363 106.241997 2496.180664 120.044838 12151.032227 120.072189 5418.864258 120.080818 95013.046875 120.089218 5407.554199 122.071426 25477.833984 123.079224 5447.368164 124.087212 3645.639404 130.065048 327833.4375 131.474579 2466.228027 132.080948 8304.173828 134.096313 354774.53125 136.039124 145726.53125 136.049698 4589.575195 136.075562 6312.38623 136.111908 178357.609375 139.09787 4958.401855 144.047775 30547.802734 144.066696 2854.909668 146.059921 2764.487549 148.11232 3780.555176 150.077484 36161.195312 150.089554 3622.973633 150.095016 4865.533691 152.033875 23595.628906 153.112442 2593.097412 154.049698 69068.914062 164.033813 26621.751953 166.049698 8048.640137 167.092453 4198.864258 183.091003 2767.268555 209.105927 3271.452148 220.074692 8426.856445 224.08548 2873.638428 225.122208 5142.456055 236.140656 3274.891602 237.101791 39158.726562 239.11647 3797.885254 247.08577 21219.173828 248.069458 19000.875 248.091782 3553.424805 250.047012 3836.467041 250.073181 103825.53125 250.092392 1833.131836 251.138229 3221.260254 253.110291 2890.638184 265.0961 393529.4375 265.168427 20059.978516 266.13913 5141.428223 283.022003 4615.428711 283.106995 2460704.25 283.175262 120362.242188 283.282104 6915.617676 END IONS BEGIN IONS TITLE=CCMSLIB00016347971 PEPMASS=226.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H13N3O/c1-8(15)14-13-7-9-6-12-11-5-3-2-4-10(9)11/h2-6,12-13H,7H2,1H3,(H,14,15) INCHIAUX=SDOJQUYAIHQNLZ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347971 SCANS=4944 54.014099 2920.509033 54.567951 3302.986816 56.050079 5761.430176 57.05349 5155.955566 57.353199 3248.064453 57.727749 3385.483154 58.27832 3318.887939 60.045189 4063.375 60.10598 3916.411133 62.049229 4511.648926 64.599991 4046.636719 73.07653 11810.756836 85.065063 4544.539551 86.379807 3926.355225 89.042442 37829.808594 92.551407 6278.839355 97.076263 5803.35791 98.079887 3927.286865 99.146004 3625.153809 108.044693 3585.368408 115.078911 7092.011719 115.086769 135223.8125 116.083839 13026.616211 116.090263 117803.578125 116.347794 3361.556641 117.070343 24040.119141 117.091904 74781.507812 123.525032 3818.89209 124.075302 15709.692383 137.08287 6999.0 138.106735 3735.319336 142.122467 8860.632812 145.201294 3845.976318 150.091202 124494.679688 151.083328 5069.638672 151.094711 117602.835938 152.070374 4942.663574 152.097443 227152.46875 180.149979 6190.228027 181.096756 10143.887695 190.121811 8178.93457 194.108505 5465.042969 208.132828 17413.880859 209.091095 39324.722656 226.09433 1564077.5 226.142258 199311.5625 226.179688 7876.710449 226.189926 9132.791016 END IONS BEGIN IONS TITLE=CCMSLIB00016347972 PEPMASS=265.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CNc3ncnc4nc[nH]c34)c[nH]c2c1 INCHI=InChI=1S/C14H12N6/c1-2-4-11-10(3-1)9(5-15-11)6-16-13-12-14(18-7-17-12)20-8-19-13/h1-5,7-8,15H,6H2,(H2,16,17,18,19,20) INCHIAUX=XMPOIWYSIRLXMT-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347972 SCANS=4945 53.77103 2036.610229 54.088032 2402.334717 63.86525 2201.19751 67.350792 2128.580566 67.510674 2238.395996 71.084 2263.44043 81.045273 4443.8125 92.551392 5607.50293 100.08696 3064.09082 104.963654 2449.595703 110.595207 2384.756836 119.035393 7024.94873 122.07132 10073.435547 124.087013 38715.191406 130.065079 687185.8125 132.080734 33044.910156 133.084061 45488.65625 134.087341 17777.330078 134.096268 6199.391113 136.027512 3759.220215 136.033875 10567.239258 136.040009 24859.283203 136.04454 16547.597656 136.061646 3454219.25 136.078949 20437.617188 136.083344 25230.917969 137.045883 6354.021973 144.174484 5297.338379 148.061981 2525.270264 148.077591 2556.209717 173.767776 2706.235352 237.889557 2713.853271 265.094788 5462.32959 265.167084 18133.316406 265.238159 96414.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016347973 PEPMASS=239.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C15H14N2O/c18-13-7-5-12(6-8-13)16-9-11-10-17-15-4-2-1-3-14(11)15/h1-8,10,16-18H,9H2 INCHIAUX=POIZHZOQLMKRJO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347973 SCANS=4946 59.77832 78729.109375 59.780979 22701.794922 59.853321 20356.296875 60.284229 20086.351562 71.172058 21995.761719 89.060257 116906.0 92.553497 56600.246094 94.065659 128356.53125 103.05542 37330.523438 105.631737 28722.90625 106.065353 77824.804688 108.044678 619189.1875 108.278419 22653.410156 110.060097 79565.492188 115.086769 43776.261719 116.090073 33955.941406 118.065407 72302.203125 120.044502 228293.375 120.080841 782899.5 122.060097 4570043.5 129.102219 68999.632812 130.065079 6379467.5 130.106155 51084.304688 131.072937 205708.640625 132.080719 177715.765625 133.085724 79726.09375 146.059998 206064.15625 150.091034 70987.085938 151.094482 141196.875 154.857895 26639.611328 165.110107 39913.195312 194.095093 24149.013672 204.081009 34921.375 206.452774 25165.931641 210.090424 97853.4375 222.090454 51600.527344 224.094559 111394.25 237.099564 29082.007812 239.024185 39853.050781 239.052429 74145.992188 239.066574 247060.0 239.0784 143783.703125 239.117447 32985552.0 239.166901 187462.453125 239.195633 39851.644531 253.756714 26732.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016347974 PEPMASS=239.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C15H14N2O/c18-13-7-5-12(6-8-13)16-9-11-10-17-15-4-2-1-3-14(11)15/h1-8,10,16-18H,9H2 INCHIAUX=POIZHZOQLMKRJO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347974 SCANS=4947 55.941231 28751.560547 58.838718 29692.568359 58.948261 30330.609375 59.778278 165483.109375 59.781151 60872.574219 64.493332 39089.867188 73.319122 27392.898438 74.474503 32511.873047 77.039688 45220.125 80.050034 49021.929688 82.578537 29093.003906 83.368294 30772.46875 89.060318 105580.367188 92.549721 95618.65625 106.065399 103495.320312 108.044594 980432.3125 110.060204 131186.21875 115.086617 83445.773438 116.090431 45859.710938 118.065193 94822.632812 120.044418 411457.59375 120.080833 1490208.75 122.060402 185960.5 130.065033 12144991.0 130.084915 75182.4375 131.063568 46616.773438 131.072784 337227.78125 132.08078 238772.578125 133.085373 60467.625 134.059982 36056.222656 146.060028 418477.375 146.083786 50074.355469 151.094223 43140.882812 164.107285 58952.089844 165.110077 210362.515625 167.087433 35271.75 172.010712 36978.25 194.096252 77699.59375 204.081055 39085.019531 211.085632 71284.226562 211.121719 37453.953125 212.107239 122017.539062 215.014786 38420.214844 222.09053 111684.789062 224.094437 319393.625 238.110123 52625.726562 239.052277 179710.859375 239.066803 476865.0 239.076981 306271.0625 239.117386 70867888.0 239.157074 575829.4375 239.167511 525483.375 239.181503 140442.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016347975 PEPMASS=239.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C15H14N2O/c18-13-7-5-12(6-8-13)16-9-11-10-17-15-4-2-1-3-14(11)15/h1-8,10,16-18H,9H2 INCHIAUX=POIZHZOQLMKRJO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347975 SCANS=4948 50.190022 89972.890625 51.451439 86129.796875 59.778412 432399.09375 77.039383 210222.265625 79.879066 118247.25 87.853638 106289.625 90.322929 108308.648438 92.549103 266612.75 94.066017 124317.609375 101.071213 250495.9375 102.074501 153664.046875 104.049744 5000013.5 105.03434 128686.015625 118.065392 699367.25 122.060127 68101864.0 122.078247 455989.8125 130.044968 513781.96875 130.049286 574176.0625 130.065109 96662848.0 130.085526 583598.5625 141.30365 123222.09375 168.080795 148650.765625 194.096313 258405.5 203.12677 204731.21875 204.080704 1345779.75 206.083298 305517.25 211.086395 134277.046875 220.099182 194198.921875 221.106888 399233.53125 221.136871 206453.78125 222.090714 209479.84375 239.052689 448747.46875 239.066803 1193969.5 239.078354 816938.6875 239.117493 163320752.0 239.157562 1087393.375 239.167801 1064423.25 239.195465 203425.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016347976 PEPMASS=495.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCc3c[nH]c4ccccc34)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H26N4O5S/c1-25(2)20(24(33)34)29-22(32)19(23(29)35-25)28-21(31)18(13-7-9-15(30)10-8-13)27-12-14-11-26-17-6-4-3-5-16(14)17/h3-11,18-20,23,26-27,30H,12H2,1-2H3,(H,28,31)(H,33,34)/t18?,19-,20+,23-/m1/s1 INCHIAUX=AVHYWYJWOYIMSE-MNRDOXJOSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347976 SCANS=4949 70.065857 97921.632812 72.301033 7332.541016 77.039726 27131.744141 86.006363 10328.021484 96.044968 27742.998047 106.065712 15283.890625 114.001038 2464435.5 114.037567 36084.257812 114.054993 19633.507812 114.102798 36257.390625 116.070717 46912.820312 122.059769 42396.785156 130.027313 12411.644531 130.044891 45031.730469 130.065125 7094712.0 134.059906 251723.078125 137.005508 60089.429688 137.071121 14499.189453 139.021301 25171.962891 139.086212 13980.356445 142.049835 29722.697266 146.060135 21138.3125 148.075562 11914.148438 160.04248 501275.59375 160.056061 16143.795898 162.039673 8571.307617 162.05452 53664.777344 163.021515 14285.551758 165.036179 9627.181641 165.065582 125391.414062 167.081268 29164.449219 174.055908 21232.087891 178.032043 41458.117188 180.047455 251684.6875 183.076935 27413.072266 185.093887 11671.339844 190.033035 7133.541016 190.049515 195002.078125 190.06546 16310.884766 190.158722 18782.179688 191.015991 12634.892578 191.161331 19789.851562 193.060349 110950.296875 203.081329 12188.083984 203.448029 10274.169922 206.027786 46458.417969 208.026901 18583.164062 208.042419 1643805.875 209.038132 19589.714844 211.053635 23879.427734 211.070923 372310.0 213.064957 16620.363281 215.048004 30120.849609 216.101349 51384.109375 221.038239 8983.026367 222.044891 19787.789062 227.048813 12555.706055 234.02153 270207.15625 241.059296 12089.461914 252.03064 12015.750977 255.042221 53608.199219 259.070923 90488.304688 268.141907 49706.09375 275.083405 72518.757812 277.100372 58622.980469 280.062561 15906.453125 303.078705 58026.507812 305.095306 123604.492188 321.089874 158601.40625 331.073975 29081.994141 346.11377 10561.557617 349.084625 2082263.25 366.111664 152592.03125 417.187836 18568.203125 495.165344 19271.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016347977 PEPMASS=477.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C19H21N6O7P/c26-15-13(7-31-33(28,29)30)32-19(16(15)27)25-9-24-14-17(22-8-23-18(14)25)21-6-10-5-20-12-4-2-1-3-11(10)12/h1-5,8-9,13,15-16,19-20,26-27H,6-7H2,(H,21,22,23)(H2,28,29,30)/t13-,15-,16-,19-/m1/s1 INCHIAUX=GQADZVZURDXKGX-NVQRDWNXSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:2229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347977 SCANS=4950 56.975189 2323.956787 76.401398 2237.274414 90.977043 6263.994141 92.550362 6466.98291 97.02932 3194.866943 106.264877 2477.790771 130.065262 26767.181641 136.050995 6924.617676 136.061646 352075.40625 148.061462 54603.34375 265.11908 13692.988281 272.94397 4859.76709 340.340302 2716.622559 348.069824 98455.828125 376.539886 3152.079102 477.131012 3705.141846 477.195435 3797.823486 END IONS BEGIN IONS TITLE=CCMSLIB00016347978 PEPMASS=479.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3c[nH]c4ccccc34)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H26N4O4S/c1-25(2)20(24(32)33)29-22(31)19(23(29)34-25)28-21(30)18(14-8-4-3-5-9-14)27-13-15-12-26-17-11-7-6-10-16(15)17/h3-12,18-20,23,26-27H,13H2,1-2H3,(H,28,30)(H,32,33)/t18-,19-,20+,23-/m1/s1 INCHIAUX=QUTRTZVQPHLZCW-ISHFTEKXSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347978 SCANS=4951 50.208061 24122.896484 51.023911 29837.726562 55.874279 32098.642578 59.250031 31884.494141 63.023941 35626.40625 69.649017 36916.78125 70.06575 152785.21875 77.039146 64950.148438 78.484337 29300.070312 91.055206 50073.484375 92.552307 120015.265625 96.044678 42112.742188 103.054359 60241.964844 106.065392 8144659.0 114.00103 460327.0625 114.037354 166832.265625 118.065277 130732.304688 121.010986 64633.191406 129.057983 42688.144531 130.021423 51534.023438 130.044617 285386.28125 130.065063 43122140.0 130.085556 269837.53125 130.102966 57947.308594 137.070755 38113.210938 146.059998 123966.390625 147.026794 45812.121094 160.042404 4369308.0 164.052536 588180.0 164.064911 57426.992188 165.065369 154720.5625 174.054733 3509596.0 187.053192 94502.453125 188.060638 50273.429688 190.030838 65626.015625 191.081421 381017.65625 192.047501 3813608.25 193.060989 133451.421875 200.107513 61001.492188 211.070618 473998.1875 215.047165 110879.289062 218.026794 224172.21875 232.352921 39993.429688 236.035416 52576.074219 259.089294 127221.648438 261.104889 46790.636719 289.099976 115059.171875 305.093689 289761.375 333.089417 469203.28125 350.11618 6704590.0 362.118134 76766.929688 405.070923 37889.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016347979 PEPMASS=253.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C16H16N2O/c1-19-14-8-6-13(7-9-14)17-10-12-11-18-16-5-3-2-4-15(12)16/h2-9,11,17-18H,10H2,1H3 INCHIAUX=KEZHIJOFKHASAE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347979 SCANS=4952 53.374889 13166.788086 56.37685 15526.232422 63.281971 57203.734375 63.285099 21817.666016 74.40947 14045.817383 75.565323 14535.098633 80.234863 16151.005859 92.549271 21828.873047 93.057907 21555.496094 105.163223 16747.080078 106.065529 29226.580078 108.057503 32946.960938 109.065689 19358.105469 117.057426 65687.351562 120.072166 40053.265625 120.080856 746586.8125 121.05172 22113.009766 122.060051 375113.1875 124.075729 67433.773438 130.065033 2910881.0 132.080124 17419.794922 134.059616 173844.59375 136.075531 1299210.75 145.075958 301532.59375 150.590393 15887.701172 160.075653 216125.328125 211.098587 32335.958984 222.114838 74944.015625 223.086411 65438.285156 226.122635 28233.878906 238.109741 517338.34375 253.077301 150644.890625 253.090332 107987.851562 253.132996 24337972.0 253.176727 130733.429688 253.188324 158187.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016347980 PEPMASS=253.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C16H16N2O/c1-19-14-8-6-13(7-9-14)17-10-12-11-18-16-5-3-2-4-15(12)16/h2-9,11,17-18H,10H2,1H3 INCHIAUX=KEZHIJOFKHASAE-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch4_P4_B1.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347980 SCANS=4953 53.196259 13245.657227 54.608082 14598.649414 59.526699 28070.935547 63.282261 45050.945312 77.266121 13507.114258 80.10601 14707.830078 87.442863 14536.045898 92.553688 67165.390625 102.206467 14554.222656 103.810867 16429.041016 109.052788 48844.164062 109.065086 19557.394531 110.781776 14284.257812 117.057343 154158.265625 117.063583 15063.362305 118.06517 25428.984375 121.052322 352698.59375 122.060043 121792.710938 124.075783 35154.585938 129.057831 22893.455078 130.056778 16203.161133 130.065063 1137650.25 136.075562 746734.75 136.086075 33852.714844 144.083206 16219.868164 192.081009 34575.855469 204.079071 20491.6875 219.091873 34872.230469 220.075775 121117.726562 221.083191 558139.1875 221.106949 198773.3125 236.10675 29630.320312 237.101837 1883045.625 238.031219 22664.142578 238.059814 78101.023438 238.069672 61236.273438 238.10968 10709937.0 238.149536 52344.84375 238.159714 76136.320312 253.077194 125299.023438 253.133041 16542626.0 253.18808 102870.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016347981 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-7(2)6-9(13(18)19)14-11-8(12(16)17)4-3-5-10(11)15/h3-5,7,9,14-15H,6H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=WJEDTJPVDKRBGG-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347981 SCANS=4954 62.982239 8527.077148 89.465271 2484.124023 90.976807 6568.768555 92.550362 2254.184082 132.080383 7386.817871 133.083878 7897.481445 136.051056 3366.785889 136.061447 88490.25 136.075333 77566.773438 136.083878 1526.971436 136.08606 2266.080078 137.078979 64888.394531 144.068954 4588.585449 144.080627 152555.015625 144.089294 2515.284912 144.092514 3030.739258 145.084076 218237.1875 145.093246 2313.628662 148.039001 7947.010254 152.056488 25220.740234 153.041901 14413.152344 158.96344 4128.728516 162.042038 3919.625977 162.054688 49576.144531 166.049744 6082.359375 193.145309 2746.100586 197.105072 2356.998047 204.101624 411517.78125 222.112091 521825.625 225.900436 2303.277832 230.165543 2560.580566 250.1064 5314.402832 268.118744 47717.695312 268.151489 2816.92334 268.162354 2814.249512 268.189331 13899.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016347982 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-7(2)6-9(13(18)19)14-11-8(12(16)17)4-3-5-10(11)15/h3-5,7,9,14-15H,6H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=WJEDTJPVDKRBGG-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347982 SCANS=4955 51.02486 140101.25 55.527321 200314.40625 59.610909 117589.351562 68.918991 120938.148438 83.823097 112919.953125 92.55014 253136.5625 92.555008 139922.6875 112.76001 126606.125 120.602722 156040.578125 135.031738 408541.40625 136.0392 308574.78125 146.060425 138181.765625 146.998947 135481.90625 148.039185 2091821.25 153.04184 2668643.0 162.054688 10089678.0 162.068634 331134.25 166.048721 781897.8125 190.049545 585458.875 204.101685 76781824.0 204.141663 460073.21875 222.067398 405379.28125 222.112137 67097308.0 222.146988 299627.0 222.15741 422387.15625 242.607483 133202.0 250.106781 649984.5 257.298126 144922.59375 268.11734 5862439.5 268.146637 272896.46875 275.432861 161986.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016347983 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-7(2)6-9(13(18)19)14-11-8(12(16)17)4-3-5-10(11)15/h3-5,7,9,14-15H,6H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=WJEDTJPVDKRBGG-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347983 SCANS=4956 51.024712 100322.476562 55.527401 114830.53125 78.035851 106076.65625 87.746292 106892.335938 88.058617 118845.601562 92.548393 234142.6875 92.553848 286391.65625 130.679184 122358.265625 135.031326 291124.6875 136.039139 137312.5625 140.87175 129769.304688 148.039124 944012.9375 153.041977 1628379.25 162.043991 111238.164062 162.054688 5448875.5 162.068359 226679.234375 166.04982 517596.875 190.049149 325073.34375 204.1017 46831508.0 222.067627 412582.9375 222.112152 60965440.0 222.157761 445981.75 250.106598 481681.375 268.11734 5430173.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347984 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(2)4-7(8(12)13)10-9-6(3)11/h5,7,10H,4H2,1-3H3,(H,9,11)(H,12,13) INCHIAUX=STAFYCXONKSOTE-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347984 SCANS=4957 53.791519 7241.085938 53.794231 7203.208496 56.0504 14643.538086 57.068359 13194.015625 57.07069 430250.53125 57.073589 10277.536133 58.053631 25231.261719 58.065979 18201.074219 59.061451 14966.65625 60.042091 12463.915039 60.045219 674501.5625 60.048389 20165.751953 67.055 107837.929688 68.936562 8537.135742 69.070549 48109.953125 70.065804 71280.8125 74.023987 10336.706055 75.055969 346568.21875 75.060181 22816.474609 83.06089 40020.109375 84.070847 14673.013672 84.081337 2698672.75 85.089256 99767.421875 86.060432 13404.790039 87.055817 1525053.75 88.039726 18125.941406 92.552971 14076.974609 93.52169 11009.44043 97.548576 10612.615234 101.071274 375068.34375 101.078041 14152.666992 101.09388 15566.526367 101.107674 2816245.25 102.091599 19114.066406 107.688858 9814.764648 115.087021 19165.552734 125.10759 132865.328125 130.086426 35365.082031 136.061752 16718.898438 143.073883 53855.558594 143.08136 37643.292969 143.087448 97188.765625 143.094452 287008.46875 143.09903 222166.53125 143.117767 39674604.0 143.136261 208632.71875 143.141235 296286.46875 143.148575 88612.648438 143.154327 211487.9375 147.112549 1092656.625 148.078522 49367.265625 189.123047 264581.875 189.159698 39329.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016347985 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(2)4-7(8(12)13)10-9-6(3)11/h5,7,10H,4H2,1-3H3,(H,9,11)(H,12,13) INCHIAUX=STAFYCXONKSOTE-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347985 SCANS=4958 50.280781 38345.351562 51.53524 43782.828125 53.813251 41884.21875 57.068642 44597.035156 57.07074 486327.96875 60.04245 74826.632812 60.045231 846070.75 61.789951 45361.179688 62.137329 47390.503906 67.054901 139594.421875 69.070686 69090.085938 70.065651 65764.78125 75.055977 388309.4375 83.390984 49859.226562 84.081337 2912541.5 84.085571 38077.316406 85.089127 120330.75 87.050507 91404.476562 87.055817 1699137.875 90.708717 49062.476562 92.148972 45512.5 92.552711 294475.40625 94.587593 53170.4375 101.071159 427065.5 101.100807 93970.25 101.107689 2736239.5 101.112907 33036.757812 125.107361 103659.359375 143.09465 354341.375 143.099152 321903.65625 143.117783 50087396.0 143.136475 257921.5 143.141129 373495.09375 147.112717 1306062.375 174.853836 62572.78125 175.540207 58492.792969 189.122894 364083.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016347986 PEPMASS=250.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1ncnc2nc[nH]c12)C(=O)O INCHI=InChI=1S/C11H15N5O2/c1-6(2)3-7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-7H,3H2,1-2H3,(H,17,18)(H2,12,13,14,15,16) INCHIAUX=CHFPMAUBZFXAIO-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347986 SCANS=4959 51.492821 1925.127441 51.573521 2333.302734 55.310791 1872.925049 63.606201 1987.324097 71.086113 2736.980225 74.403702 2315.634277 81.07045 4946.658691 82.626999 2094.120605 86.377853 2097.346924 92.549637 2205.135498 92.554558 3288.178711 94.764664 2591.371826 107.926842 1868.1073 108.044609 21952.978516 110.060257 6643.133301 122.060127 15921.416992 122.068947 2925.262695 123.067963 329658.71875 124.07653 21888.859375 129.923462 2156.728516 131.072479 2430.629639 133.052231 6796.859863 133.844559 2619.804688 134.06015 9648.080078 135.084564 16837.902344 136.062164 12096.921875 136.075562 106666.835938 136.086288 3830.443604 146.060455 2375.633057 147.068253 2837.938965 147.197311 2315.235352 148.049484 4330.663086 148.061691 140140.96875 148.075348 29962.882812 149.083435 25828.585938 150.091125 33890.402344 151.079636 4172.733887 152.087662 6648.793945 161.083557 5889.40625 162.054871 6015.910645 162.077362 16911.396484 162.091064 8071.960938 168.082672 2549.621826 176.087708 27486.681641 176.103073 3559.479736 179.130554 35334.855469 180.138153 29512.431641 188.50061 2747.46875 190.10318 5888.453125 192.124023 6061.433105 192.138062 595094.0625 193.14328 39006.109375 194.08136 8757.106445 194.154175 12654.359375 201.040314 5627.879395 204.085114 6147.109375 204.106201 14109.731445 204.124084 703866.5 222.112335 2633.967041 222.148666 7092.074219 232.097061 2679.484619 232.11702 4617.697754 232.151108 9953.987305 233.067749 3634.183594 238.14357 25240.423828 250.13002 576463.6875 250.216064 202863.453125 250.24324 4328.47998 256.946045 2418.811035 END IONS BEGIN IONS TITLE=CCMSLIB00016347987 PEPMASS=250.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1ncnc2nc[nH]c12)C(=O)O INCHI=InChI=1S/C11H15N5O2/c1-6(2)3-7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-7H,3H2,1-2H3,(H,17,18)(H2,12,13,14,15,16) INCHIAUX=CHFPMAUBZFXAIO-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347987 SCANS=4960 52.342468 1777.058716 81.070427 5798.146484 92.551826 3945.112305 108.044678 17431.621094 109.065132 2607.296631 110.060379 2759.969971 116.530113 2064.221924 122.060364 7975.662598 123.067917 284881.71875 124.076462 22613.791016 124.948822 1922.062988 128.490219 1880.195312 131.073044 1957.402954 133.052094 6755.299316 134.06012 7644.5625 134.20018 1989.717407 135.084564 17219.515625 136.061844 7718.930176 136.07547 78990.140625 137.079193 2834.314209 145.090927 2222.695801 148.049622 2987.831299 148.061523 73807.242188 148.07518 22683.667969 149.083435 22595.125 150.091095 24784.308594 151.079971 5375.59375 152.087189 3662.225098 160.075363 3215.049561 161.083237 4905.759766 162.076294 6555.472656 162.090103 5354.649902 176.087509 24819.296875 179.129974 13111.070312 180.137787 5883.146484 190.102448 4314.079102 192.138031 564859.3125 192.17395 4441.274414 193.142548 23611.013672 194.153564 5851.679199 204.12384 378266.4375 205.139969 2439.595215 222.110855 2296.083252 222.149338 10327.756836 232.150467 13004.87793 233.663483 2483.764893 238.14296 17273.033203 250.129074 351531.15625 250.15744 8033.655273 250.183975 6647.433594 250.21553 59914.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016347988 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-8(2)7-11(12(15)16)13-9-3-5-10(14)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3,(H,15,16) INCHIAUX=NJOOLKNRTYAMPK-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347988 SCANS=4961 51.322979 657611.4375 68.921631 903282.0 73.363503 922455.1875 76.191788 806169.375 83.113129 975716.8125 92.553497 3070588.5 95.04937 1121715.5 99.238136 969462.0 109.05249 118672312.0 110.060364 6282484.0 120.044884 3849695.5 122.060158 106276008.0 135.066727 1161637.25 136.065948 1566629.125 136.075653 25746714.0 178.089722 6648484.0 178.097504 4368577.5 178.122452 1006876416.0 178.154892 7074868.0 178.172729 1464433.25 224.127747 110311304.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347989 PEPMASS=480.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C22H29N3O7S/c1-10(2)9-13(20(29)30)23-14(11-5-7-12(26)8-6-11)17(27)24-15-18(28)25-16(21(31)32)22(3,4)33-19(15)25/h5-8,10,13-16,19,23,26H,9H2,1-4H3,(H,24,27)(H,29,30)(H,31,32)/t13?,14?,15-,16+,19-/m1/s1 INCHIAUX=ROJXHQBOVLKPQB-CRUJUIQGSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347989 SCANS=4962 53.3568 14648.249023 55.454342 6034.400879 59.481991 5943.459473 70.065331 29287.904297 78.85054 6487.544434 85.818993 6183.361328 86.006233 10562.666016 86.09697 787621.125 86.104584 15695.487305 88.112099 8197.311523 91.054207 24065.039062 92.551872 15237.733398 96.044357 8113.590332 102.091408 16431.988281 103.864532 7518.705078 103.89753 7143.345703 105.464432 6508.477051 106.059151 9672.592773 106.065468 158927.0 107.049294 10180.788086 114.001022 858195.125 114.008278 14698.516602 114.03743 32885.003906 114.054787 10075.620117 116.070503 13511.669922 116.407379 6858.398438 118.065361 17377.175781 120.080833 76319.335938 122.060081 15713.319336 128.053101 14221.722656 131.117722 31977.214844 132.081421 11042.072266 132.101852 1933446.625 132.110138 35169.980469 134.059906 94842.1875 137.005295 38451.125 137.070648 17868.912109 139.021072 12747.65918 144.931732 6877.806152 146.059799 13737.56543 148.096558 25815.720703 160.042496 301897.125 162.055054 27290.769531 162.126709 14626.905273 163.020981 16593.789062 164.052078 16094.370117 164.070328 47946.894531 165.065781 78782.203125 167.08194 11514.59082 174.056335 28785.03125 176.11145 10145.56543 176.131027 24798.935547 176.143173 1497090.625 178.032455 25788.234375 180.047012 84975.65625 182.829819 6516.645508 185.091339 7896.552734 189.069473 24845.841797 190.049408 36377.902344 190.122467 110784.429688 191.082809 8492.489258 192.047424 59727.292969 192.94693 7270.576172 193.060074 47710.554688 197.94249 6292.216797 201.066742 15192.494141 201.847382 6537.381836 202.781616 7746.625488 206.027817 24069.523438 208.04245 284721.8125 209.039566 7009.080078 211.071121 90434.9375 213.068146 8475.200195 215.048737 13585.360352 216.102554 14363.529297 218.118546 16239.569336 218.154053 41066.445312 220.133179 9275.333984 221.166107 19077.140625 222.046509 8607.552734 223.895432 7047.334961 227.04895 8310.021484 234.022018 67233.523438 236.127548 207243.265625 236.150925 10620.402344 246.148621 65447.164062 254.084991 9541.526367 255.043732 18958.96875 259.070007 33713.644531 266.049255 7132.77002 275.08667 22272.726562 277.101501 16041.191406 278.177612 7049.021973 304.068848 6786.301758 305.097809 29635.683594 307.11261 16661.615234 321.09079 46537.609375 329.121399 7439.634277 333.090179 34895.386719 334.168976 8095.681641 344.793793 9411.101562 349.084961 105616.992188 350.115662 10714.591797 394.221039 19809.251953 434.172852 56502.964844 462.209229 16251.392578 480.220978 295870.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016347990 PEPMASS=462.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O INCHI=InChI=1S/C16H24N5O9P/c1-7(2)3-8(16(24)25)20-13-10-14(18-5-17-13)21(6-19-10)15-12(23)11(22)9(30-15)4-29-31(26,27)28/h5-9,11-12,15,22-23H,3-4H2,1-2H3,(H,24,25)(H,17,18,20)(H2,26,27,28)/t8?,9-,11-,12-,15-/m1/s1 INCHIAUX=KJIHVQOHALKWDJ-YXYADJKSSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347990 SCANS=4963 50.03553 2752.858398 50.957668 2202.433105 54.149681 2034.768799 86.181938 2345.921387 92.55201 14155.579102 97.02858 8041.363281 103.461967 2465.171875 119.98484 2357.210205 124.885559 2634.065674 125.51667 2579.55957 148.061768 13753.891602 204.124176 163291.546875 250.129456 568590.1875 462.137085 38450.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016347991 PEPMASS=464.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H29N3O6S/c1-11(2)10-13(20(28)29)23-14(12-8-6-5-7-9-12)17(26)24-15-18(27)25-16(21(30)31)22(3,4)32-19(15)25/h5-9,11,13-16,19,23H,10H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t13?,14-,15-,16+,19-/m1/s1 INCHIAUX=QTAJARROEZATFN-OQZSRVHCSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347991 SCANS=4964 51.57584 32607.835938 65.53653 12573.522461 66.942673 10462.661133 70.065804 57833.863281 74.00666 15040.743164 77.02462 10566.661133 86.097023 454294.59375 91.054749 94468.15625 92.551376 24479.572266 96.04425 15695.104492 105.460609 11984.349609 106.065178 30939.369141 114.001122 276015.5 114.037231 47030.695312 114.054916 14942.099609 118.065247 124059.828125 121.010727 23310.726562 128.0522 16148.750977 128.070328 23509.171875 130.221329 13496.942383 132.080765 34380.578125 132.092422 20355.302734 132.101929 371070.71875 137.070572 33565.605469 145.101059 80994.796875 146.059586 88581.335938 147.025848 40518.914062 150.036896 12699.8125 160.042343 280590.96875 162.037231 24364.021484 164.052399 277222.40625 164.07016 46290.699219 165.065689 122667.039062 167.080246 14600.643555 174.039795 22231.535156 174.054901 276577.0625 174.127548 1632347.5 183.075562 13123.932617 187.053177 26910.101562 189.068069 14262.615234 190.032013 16848.796875 192.047562 775020.0625 193.06044 63585.929688 200.106903 26802.15625 202.12262 16783.386719 206.051468 25370.121094 211.071259 129849.882812 215.047958 17061.992188 218.026337 63161.523438 220.132935 3528417.75 231.148773 51640.488281 236.038681 15416.551758 242.116516 15928.826172 259.089569 46944.410156 259.14328 29448.052734 261.106354 24344.171875 285.126678 25493.001953 287.083923 14669.99707 289.101349 35657.28125 305.095703 58905.09375 326.257721 13571.115234 333.090363 27570.498047 362.326752 14162.181641 418.178894 1444957.625 464.119049 13349.060547 464.184753 627122.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016347992 PEPMASS=464.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H29N3O6S/c1-11(2)10-13(20(28)29)23-14(12-8-6-5-7-9-12)17(26)24-15-18(27)25-16(21(30)31)22(3,4)32-19(15)25/h5-9,11,13-16,19,23H,10H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t13?,14-,15-,16+,19-/m1/s1 INCHIAUX=QTAJARROEZATFN-OQZSRVHCSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347992 SCANS=4965 51.575821 34170.328125 61.40099 6259.568359 70.065842 40368.972656 74.006363 13042.712891 84.081192 10594.135742 86.096977 417320.6875 91.049149 9779.123047 91.05468 101906.796875 92.547707 13524.120117 92.554024 45542.050781 95.558998 7480.230469 96.044594 17828.115234 104.767212 6592.091797 105.069298 6767.402344 105.239754 7268.189941 106.065308 30297.816406 113.993393 12206.060547 114.001099 230787.65625 114.037514 37343.132812 114.054916 8647.921875 116.106827 12683.912109 118.065323 116496.882812 121.010803 34957.5625 122.071342 24021.351562 123.067253 10631.323242 124.039017 15268.59082 126.036903 9636.333008 128.052872 16757.863281 128.070511 16496.144531 130.064819 8021.09082 132.080582 43600.488281 132.101822 358764.9375 137.070679 33105.445312 139.087234 10556.450195 143.117783 58870.078125 145.101151 91362.3125 146.05986 71982.992188 147.026184 28444.396484 153.112915 15971.054688 160.04248 217175.15625 162.037262 20588.234375 164.03833 11012.456055 164.052567 266396.71875 164.070084 55397.152344 165.065659 96532.585938 167.081619 9616.897461 174.054794 252215.546875 174.127548 1382245.0 178.03157 10474.868164 183.076157 14779.917969 187.053497 26456.691406 189.123444 15426.111328 190.032288 17644.673828 192.047531 721462.25 192.138718 10152.829102 193.06102 52723.445312 194.117752 73727.75 197.037842 8915.236328 200.108551 9509.598633 202.12326 9448.838867 203.154572 12020.091797 205.043015 10328.22168 206.051605 11198.119141 211.070953 123325.71875 215.048676 12760.733398 218.027023 47709.65625 220.088333 26436.853516 220.132935 3298087.0 220.177338 23938.044922 226.089127 88853.242188 231.148727 42576.992188 236.036926 12484.879883 242.118713 16135.419922 259.089386 53906.414062 259.142059 34102.363281 261.106476 21674.234375 271.159485 9173.547852 274.464355 11043.686523 285.12851 35537.8125 287.081696 11476.575195 289.099304 18625.537109 305.094452 63073.742188 316.687836 7872.774902 333.089478 33894.71875 401.830505 8299.109375 402.550842 7710.081055 418.178894 1367051.5 464.184448 636649.8125 464.253021 15562.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016347993 PEPMASS=464.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H29N3O6S/c1-11(2)10-13(20(28)29)23-14(12-8-6-5-7-9-12)17(26)24-15-18(27)25-16(21(30)31)22(3,4)32-19(15)25/h5-9,11,13-16,19,23H,10H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t13?,14-,15-,16+,19-/m1/s1 INCHIAUX=QTAJARROEZATFN-OQZSRVHCSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347993 SCANS=4966 51.575741 6275.152344 54.724369 2436.410645 59.190109 2600.362305 61.56707 2421.963867 66.301498 2442.504883 70.06575 6681.029785 75.989601 2297.468018 86.091888 3756.872314 86.096947 71406.289062 91.054863 18225.59375 92.552887 7884.913574 106.065437 5602.493164 114.001007 50504.511719 114.03743 7252.580566 116.107147 6282.941895 118.065407 18368.826172 121.010521 3808.295898 122.061623 2636.258545 122.07119 10777.49707 124.086723 6664.190918 132.080658 6566.066406 132.101822 58214.425781 137.070816 5082.785645 143.117569 3791.704102 145.100861 10998.193359 146.059601 14871.542969 147.025909 5538.712891 160.042465 46043.003906 162.036819 3490.412842 164.052567 50821.957031 164.06958 9659.006836 165.065781 18928.636719 174.054779 32422.158203 174.112045 7158.290039 174.127502 234848.21875 174.143036 7428.223633 190.031876 4360.614258 191.955521 3226.478027 192.047516 127117.59375 193.060638 13586.533203 211.071091 18524.476562 211.103897 3105.442627 218.02713 8963.771484 219.146332 2882.345215 220.132904 590934.0 226.089325 12163.716797 231.149338 3769.253906 238.0914 2884.888184 239.020294 3106.108398 259.089783 10263.887695 259.143524 5825.532227 269.14328 6335.039551 270.150482 2986.570312 271.158203 25190.914062 285.126434 4707.766602 288.06488 3201.635986 289.101044 3298.184814 305.093231 8690.638672 312.162567 7689.125977 333.089935 3922.160645 343.189362 6677.07666 418.178864 218643.890625 464.183929 121491.546875 464.236023 4709.876465 END IONS BEGIN IONS TITLE=CCMSLIB00016347994 PEPMASS=486.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C22H29N3O6S/c1-11(2)10-13(20(28)29)23-14(12-8-6-5-7-9-12)17(26)24-15-18(27)25-16(21(30)31)22(3,4)32-19(15)25/h5-9,11,13-16,19,23H,10H2,1-4H3,(H,24,26)(H,28,29)(H,30,31)/t13?,14-,15-,16+,19-/m1/s1 INCHIAUX=QTAJARROEZATFN-OQZSRVHCSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347994 SCANS=4967 53.142342 2061.730469 54.018181 3042.691406 58.615479 2345.943359 72.867752 2544.61377 154.083664 67170.507812 170.902756 2843.181641 174.127014 3110.196045 182.024597 27978.078125 196.036804 29059.337891 211.048828 3015.584229 214.958099 3144.814697 229.82962 2485.656982 242.114426 36312.152344 246.306335 2980.375977 287.137054 3040.313721 299.136414 7109.72168 300.114929 2977.557617 327.131439 14376.265625 336.201996 4511.973145 372.097321 7492.643066 414.180328 6484.519043 469.380463 3233.126465 486.166107 59288.726562 498.218994 3146.163086 END IONS BEGIN IONS TITLE=CCMSLIB00016347995 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO3/c1-9(2)8-12(13(15)16)14-10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3,(H,15,16) INCHIAUX=JDAOHFXNTGATSU-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch4_P4_E10.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347995 SCANS=4968 62.070801 323451.90625 77.895523 395164.09375 78.236023 446995.09375 78.553467 351083.65625 80.050484 411857.6875 83.799744 319164.8125 92.199364 373694.5625 92.549301 896019.5625 92.554878 865883.375 108.044693 5166424.5 109.052742 569428.8125 115.086678 455993.1875 122.060349 1427610.125 123.06794 152958768.0 123.086403 894089.0 124.075737 1437540.25 133.411057 383359.125 136.065735 800930.5625 136.075577 9629750.0 147.38858 411588.0625 149.083511 468479.78125 150.091248 974426.5 154.134964 354214.625 164.106293 1121422.5 178.110168 284617.65625 178.12236 13597353.0 192.124207 886624.125 192.138031 57187148.0 238.143311 37719160.0 END IONS BEGIN IONS TITLE=CCMSLIB00016347996 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-5(2)4-7(9(13)14)10-6(3)8(11)12/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=DBYZWPUDPKAERO-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347996 SCANS=4969 56.050541 42075.132812 58.708542 11021.595703 60.045181 33734.296875 63.113209 12367.985352 64.740898 11793.623047 69.07045 24474.337891 69.840584 11377.946289 74.51667 12652.56543 77.118782 12954.27832 87.84491 12564.121094 88.039818 532294.875 88.045303 21437.957031 92.548302 23638.052734 92.55365 43789.128906 98.096802 826975.3125 102.055283 1724006.5 102.062477 28325.425781 112.112556 14398.09082 130.122452 416100.1875 144.051407 25978.541016 144.071594 43535.960938 144.078186 139555.765625 144.082916 127910.65625 144.101761 20732998.0 144.120056 98703.0625 144.125504 156392.546875 144.145737 24277.132812 158.098618 21395.302734 158.103058 27624.869141 158.117294 1128101.125 158.153091 117769.210938 204.108353 55817.816406 204.122696 1847022.75 204.158737 51026.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016347997 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)6-9(11(19)20)16-8(10(17)18)4-3-5-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15) INCHIAUX=KCJGDWNGMAQXPP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347997 SCANS=4970 60.053532 92493.578125 60.056469 1652166.0 70.062134 70885.9375 70.06588 1284761.875 70.894188 38674.710938 71.049728 63524.085938 72.081421 341976.90625 72.295471 77092.445312 74.337738 44007.1875 79.884163 46770.25 87.079681 549288.4375 92.55114 205299.578125 97.076271 222661.3125 111.446228 45658.535156 112.08725 1147063.375 113.071159 579805.5 114.102867 1893697.25 116.07077 943552.25 128.071274 295843.90625 128.079102 73933.851562 130.097488 5893539.0 130.273621 47475.84375 131.128906 471948.75 132.101974 85656.90625 138.127914 80403.367188 140.143204 2576672.0 140.154526 68520.453125 141.064667 49963.691406 156.138168 183249.375 157.108276 59110.355469 158.07869 66646.265625 158.092316 2998360.5 158.105698 71961.023438 159.099686 116921.398438 160.108002 273614.75 164.949829 61572.078125 167.153595 74573.359375 174.111038 1402921.0 175.11879 8452358.0 182.165253 159637.921875 183.149002 1481810.5 183.164566 91975.5 184.133041 12395816.0 186.148697 1085369.25 199.191437 615458.9375 201.159821 97489.179688 226.153503 322451.5625 227.138626 795574.4375 228.170944 141223.0625 229.154434 261255.015625 230.114731 96050.742188 230.121246 73259.960938 230.138336 3535538.5 230.161865 109574.359375 243.183167 266205.375 244.165619 173250.453125 245.197342 220946.15625 271.175995 512911.53125 272.160339 964531.0 289.119568 249372.625 289.186584 40074952.0 303.701965 52636.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016347998 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)6-9(11(19)20)16-8(10(17)18)4-3-5-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15) INCHIAUX=KCJGDWNGMAQXPP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347998 SCANS=4971 50.45816 2107.088379 60.056461 86905.015625 70.062187 4868.984375 70.065857 77066.953125 70.074318 2679.494385 72.08149 21603.486328 72.2957 2628.121826 84.081078 4634.589355 84.731461 2175.452881 86.097031 6188.413086 87.079613 24180.783203 88.039879 30704.587891 90.977226 2342.794678 92.552513 7188.057617 97.076332 10293.515625 98.096947 23471.011719 100.075996 2587.643555 112.087273 61701.769531 113.071289 29607.919922 114.102814 91585.195312 116.070801 54653.183594 118.086433 14690.175781 128.070435 9572.960938 128.492615 2667.489746 129.65181 2783.035889 130.065491 2451.857178 130.097504 310598.5 130.10553 5621.380371 131.12915 27661.068359 138.12735 3716.569092 140.143219 151947.125 140.159439 3085.101562 140.470352 2363.420898 144.101761 19919.251953 145.290024 2624.532227 156.139191 5300.572266 157.108398 7163.530273 158.092285 163891.09375 158.105865 4239.864746 159.099609 6557.235352 160.108154 10489.725586 165.102737 2587.82959 167.153595 5855.214844 168.137878 3534.037354 174.110947 83286.796875 175.11882 465910.6875 182.164948 9827.6875 183.1492 66299.890625 184.133072 534041.8125 186.148819 47172.132812 197.164612 67936.570312 199.191742 41848.191406 201.159058 4024.294434 209.176315 3428.40625 226.154831 20784.595703 227.138397 33736.398438 228.170639 6845.942383 229.154404 8902.000977 230.138519 158262.453125 230.161804 6126.154297 243.169556 219186.78125 244.165207 7730.010742 245.196259 11860.006836 254.15004 3581.572266 271.175934 28054.011719 272.160339 54407.304688 289.101868 4107.397949 289.118439 12083.072266 289.186646 1994278.25 END IONS BEGIN IONS TITLE=CCMSLIB00016347999 PEPMASS=311.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)6-9(11(19)20)16-8(10(17)18)4-3-5-15-12(13)14/h7-9,16H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H4,13,14,15) INCHIAUX=KCJGDWNGMAQXPP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016347999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016347999 SCANS=4972 58.96809 17490.191406 70.065857 111938.664062 74.48954 17278.839844 82.037743 26295.736328 85.44912 16077.960938 92.047081 21210.447266 92.551277 92595.828125 104.101173 18883.496094 108.053574 19832.650391 112.087242 365199.90625 114.103027 110221.664062 116.070717 21411.820312 121.921288 22098.15625 134.068817 2353582.5 134.078232 44119.542969 135.052444 82144.296875 136.036636 301756.5 136.083954 52061.992188 137.044998 31675.0625 137.057571 31085.267578 137.068405 644140.625 138.05246 574796.875 141.630173 18625.183594 152.07872 58666.667969 153.111008 152744.59375 154.056808 21135.740234 154.083725 1233739.0 154.095047 24269.1875 158.091843 67847.898438 162.063629 1381672.125 162.124313 32477.230469 163.047302 46352.308594 175.033844 21780.505859 177.073624 38279.597656 178.05809 54184.996094 178.082169 69773.0 179.090149 2046264.875 179.103531 29705.652344 179.151596 203275.046875 180.074158 1705226.625 180.087631 27651.185547 180.090607 45589.109375 182.089325 43411.484375 196.091721 22914.003906 197.100754 2056307.0 197.115158 30201.269531 197.119812 45255.402344 204.146561 65640.546875 205.130859 67612.976562 206.114944 365438.6875 208.129913 34685.289062 221.17337 1145906.375 221.191193 23479.5 247.152542 389768.5 248.13681 39591.667969 249.167572 100439.148438 251.136246 1981810.0 252.120239 1265322.25 252.142181 24086.994141 265.163116 1577320.5 267.178589 40045.035156 269.147034 68038.359375 275.147491 336629.53125 276.101044 23719.414062 276.131622 396423.15625 293.157867 4417549.0 294.142578 171064.859375 311.095764 30496.734375 311.168396 6082861.5 311.2435 39840.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016348000 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)6-9(11(19)20)16-12(14)15-5-3-4-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16) INCHIAUX=TYOMXFYZKRNYMY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348000 SCANS=4973 60.053532 92493.578125 60.056469 1652166.0 70.062134 70885.9375 70.06588 1284761.875 70.894188 38674.710938 71.049728 63524.085938 72.081421 341976.90625 72.295471 77092.445312 74.337738 44007.1875 79.884163 46770.25 87.079681 549288.4375 92.55114 205299.578125 97.076271 222661.3125 111.446228 45658.535156 112.08725 1147063.375 113.071159 579805.5 114.102867 1893697.25 116.07077 943552.25 128.071274 295843.90625 128.079102 73933.851562 130.097488 5893539.0 130.273621 47475.84375 131.128906 471948.75 132.101974 85656.90625 138.127914 80403.367188 140.143204 2576672.0 140.154526 68520.453125 141.064667 49963.691406 156.138168 183249.375 157.108276 59110.355469 158.07869 66646.265625 158.092316 2998360.5 158.105698 71961.023438 159.099686 116921.398438 160.108002 273614.75 164.949829 61572.078125 167.153595 74573.359375 174.111038 1402921.0 175.11879 8452358.0 182.165253 159637.921875 183.149002 1481810.5 183.164566 91975.5 184.133041 12395816.0 186.148697 1085369.25 199.191437 615458.9375 201.159821 97489.179688 226.153503 322451.5625 227.138626 795574.4375 228.170944 141223.0625 229.154434 261255.015625 230.114731 96050.742188 230.121246 73259.960938 230.138336 3535538.5 230.161865 109574.359375 243.183167 266205.375 244.165619 173250.453125 245.197342 220946.15625 271.175995 512911.53125 272.160339 964531.0 289.119568 249372.625 289.186584 40074952.0 303.701965 52636.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016348001 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)6-9(11(19)20)16-12(14)15-5-3-4-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16) INCHIAUX=TYOMXFYZKRNYMY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348001 SCANS=4974 50.45816 2107.088379 60.056461 86905.015625 70.062187 4868.984375 70.065857 77066.953125 70.074318 2679.494385 72.08149 21603.486328 72.2957 2628.121826 84.081078 4634.589355 84.731461 2175.452881 86.097031 6188.413086 87.079613 24180.783203 88.039879 30704.587891 90.977226 2342.794678 92.552513 7188.057617 97.076332 10293.515625 98.096947 23471.011719 100.075996 2587.643555 112.087273 61701.769531 113.071289 29607.919922 114.102814 91585.195312 116.070801 54653.183594 118.086433 14690.175781 128.070435 9572.960938 128.492615 2667.489746 129.65181 2783.035889 130.065491 2451.857178 130.097504 310598.5 130.10553 5621.380371 131.12915 27661.068359 138.12735 3716.569092 140.143219 151947.125 140.159439 3085.101562 140.470352 2363.420898 144.101761 19919.251953 145.290024 2624.532227 156.139191 5300.572266 157.108398 7163.530273 158.092285 163891.09375 158.105865 4239.864746 159.099609 6557.235352 160.108154 10489.725586 165.102737 2587.82959 167.153595 5855.214844 168.137878 3534.037354 174.110947 83286.796875 175.11882 465910.6875 182.164948 9827.6875 183.1492 66299.890625 184.133072 534041.8125 186.148819 47172.132812 197.164612 67936.570312 199.191742 41848.191406 201.159058 4024.294434 209.176315 3428.40625 226.154831 20784.595703 227.138397 33736.398438 228.170639 6845.942383 229.154404 8902.000977 230.138519 158262.453125 230.161804 6126.154297 243.169556 219186.78125 244.165207 7730.010742 245.196259 11860.006836 254.15004 3581.572266 271.175934 28054.011719 272.160339 54407.304688 289.101868 4107.397949 289.118439 12083.072266 289.186646 1994278.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348002 PEPMASS=311.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-7(2)6-9(11(19)20)16-12(14)15-5-3-4-8(13)10(17)18/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H3,14,15,16) INCHIAUX=TYOMXFYZKRNYMY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348002 SCANS=4975 58.96809 17490.191406 70.065857 111938.664062 74.48954 17278.839844 82.037743 26295.736328 85.44912 16077.960938 92.047081 21210.447266 92.551277 92595.828125 104.101173 18883.496094 108.053574 19832.650391 112.087242 365199.90625 114.103027 110221.664062 116.070717 21411.820312 121.921288 22098.15625 134.068817 2353582.5 134.078232 44119.542969 135.052444 82144.296875 136.036636 301756.5 136.083954 52061.992188 137.044998 31675.0625 137.057571 31085.267578 137.068405 644140.625 138.05246 574796.875 141.630173 18625.183594 152.07872 58666.667969 153.111008 152744.59375 154.056808 21135.740234 154.083725 1233739.0 154.095047 24269.1875 158.091843 67847.898438 162.063629 1381672.125 162.124313 32477.230469 163.047302 46352.308594 175.033844 21780.505859 177.073624 38279.597656 178.05809 54184.996094 178.082169 69773.0 179.090149 2046264.875 179.103531 29705.652344 179.151596 203275.046875 180.074158 1705226.625 180.087631 27651.185547 180.090607 45589.109375 182.089325 43411.484375 196.091721 22914.003906 197.100754 2056307.0 197.115158 30201.269531 197.119812 45255.402344 204.146561 65640.546875 205.130859 67612.976562 206.114944 365438.6875 208.129913 34685.289062 221.17337 1145906.375 221.191193 23479.5 247.152542 389768.5 248.13681 39591.667969 249.167572 100439.148438 251.136246 1981810.0 252.120239 1265322.25 252.142181 24086.994141 265.163116 1577320.5 267.178589 40045.035156 269.147034 68038.359375 275.147491 336629.53125 276.101044 23719.414062 276.131622 396423.15625 293.157867 4417549.0 294.142578 171064.859375 311.095764 30496.734375 311.168396 6082861.5 311.2435 39840.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016348003 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)3-6(9(14)15)12-7(10(16)17)4-8(11)13/h5-7,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=JLKTUFMIMBYTOV-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348003 SCANS=4976 50.280151 47997.304688 50.282101 14918.06543 58.029739 21299.791016 58.152489 16947.386719 58.586391 13749.102539 60.045078 24270.962891 61.497929 16008.350586 61.780739 16536.894531 69.070801 31539.734375 70.065826 40765.320312 72.045227 33687.132812 73.029243 59156.660156 73.849571 16920.527344 74.024193 18823.353516 75.395561 16289.987305 86.024223 422241.9375 86.096977 405532.9375 87.055908 333123.53125 88.039886 33027.347656 91.270119 17378.513672 96.081268 117484.84375 98.096817 246942.125 99.055817 107307.632812 100.039574 155603.765625 102.055267 30383.419922 104.03463 91932.671875 112.112823 96162.578125 116.070763 126337.882812 120.241997 21100.941406 124.076088 94991.835938 124.087097 312199.15625 128.034225 299728.125 132.029099 4803073.0 132.050156 44477.863281 132.101974 46914.117188 138.091141 276214.0625 140.097397 13913.553711 140.106796 373458.34375 142.049744 308173.46875 142.074585 19546.427734 142.086166 1497057.25 145.060822 301200.46875 145.969421 18891.966797 146.044617 34765.605469 155.117706 1996196.75 156.090652 12699.918945 156.101807 577379.25 156.114716 18759.478516 157.133072 118470.398438 158.117508 80176.117188 160.096954 70013.328125 166.086578 23805.621094 183.113663 47056.898438 183.149338 110738.226562 184.084015 92106.65625 184.096649 5291925.5 184.130463 184343.8125 188.091583 2522398.75 201.084717 144038.4375 201.123184 21617256.0 201.162704 153542.5625 202.107407 268376.875 230.101608 134131.015625 230.138977 54301.078125 247.128525 3732776.0 247.16188 36457.019531 247.168747 57858.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016348004 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)3-6(9(14)15)12-7(10(16)17)4-8(11)13/h5-7,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=JLKTUFMIMBYTOV-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348004 SCANS=4977 50.280102 14147.420898 58.029739 9222.500977 60.045269 12132.477539 65.587181 6819.117676 69.070663 7653.762695 70.066017 21164.449219 72.045097 14502.836914 73.02916 23627.136719 76.040024 9180.4375 86.0242 135299.078125 86.096947 169465.46875 87.055771 95385.070312 92.553658 9189.802734 96.081299 32502.691406 98.09684 79196.789062 99.055717 35216.917969 100.039597 54074.558594 102.055328 13633.220703 104.034668 30294.09375 112.112328 49238.328125 116.033531 11009.572266 116.070877 56148.78125 124.076752 23919.84375 124.086998 368821.21875 128.034119 87101.804688 132.029114 1472139.25 132.080505 15262.016602 132.101639 10077.505859 138.091278 130494.429688 140.106888 112170.007812 141.742004 6918.140137 142.049911 84599.539062 142.086151 472068.75 142.097549 15499.293945 144.081055 11752.203125 144.99263 24364.070312 145.060684 149703.890625 146.044632 13850.240234 148.086624 11302.539062 155.117706 746584.5 156.101822 176047.25 157.133698 39674.65625 158.117584 48967.691406 160.096786 15728.021484 165.11322 9735.43457 173.127548 10683.508789 183.113083 17430.753906 183.149109 62527.683594 184.096664 1814341.25 184.131149 81871.914062 188.091568 737869.3125 201.084473 45295.519531 201.123184 7105449.0 201.163071 49054.597656 201.171738 18633.339844 202.107056 77420.054688 206.140045 8887.213867 229.154709 16612.548828 230.101852 64183.816406 230.138519 25784.683594 245.145035 14823.729492 247.128632 1435768.625 247.164536 70616.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016348005 PEPMASS=269.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)3-6(9(14)15)12-7(10(16)17)4-8(11)13/h5-7,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=JLKTUFMIMBYTOV-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348005 SCANS=4978 51.567982 5597.813965 67.276863 6958.356934 71.872864 7211.701172 87.925522 7631.67041 92.548981 15047.212891 92.554222 13704.024414 96.13179 8575.430664 109.037773 21968.865234 110.02137 66304.734375 110.094101 15457.384766 111.105667 6675.303711 120.989517 23486.552734 122.094368 18209.539062 124.086693 17385.75 136.051804 7306.370117 138.016052 432360.8125 148.073227 53729.847656 154.034714 22702.410156 154.08374 131966.609375 155.042526 614693.1875 158.092148 9329.722656 164.118301 11446.853516 166.083755 131731.359375 179.101944 5263.940918 179.115448 161959.765625 180.099304 1159234.75 190.085068 10853.602539 207.110031 83368.4375 210.073486 629629.5625 210.122971 11684.339844 223.105103 96507.765625 224.089142 24469.523438 252.083832 120559.828125 269.050201 38101.03125 269.062927 23974.980469 269.110413 5229900.5 269.159302 31154.449219 269.171051 60410.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348006 PEPMASS=269.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(2)3-6(9(14)15)12-7(10(16)17)4-8(11)13/h5-7,12H,3-4H2,1-2H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=JLKTUFMIMBYTOV-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348006 SCANS=4979 67.276917 1787.071045 77.380463 1838.644775 92.549011 3149.703369 105.040573 2103.497559 110.021439 9548.02832 112.087273 6661.567871 114.102852 7951.942871 115.967857 2047.959473 120.989906 3783.454834 122.094337 2310.197998 124.086983 9612.982422 129.972473 1997.056152 138.016068 72203.953125 138.053619 2527.883301 148.073151 7248.80127 154.033829 4238.054199 154.083908 21250.001953 155.042633 81050.429688 155.561951 2116.086182 158.092377 3282.382568 164.11795 8911.433594 166.083221 17058.287109 166.134354 3087.359863 179.115265 27121.804688 180.09935 251088.625 207.110291 16988.550781 210.073654 59943.742188 210.12323 9828.958984 215.402023 2376.385498 223.10527 14954.450195 224.089508 7297.220215 251.136108 5483.85498 252.084137 31356.330078 269.110474 798846.5 269.170349 24990.837891 269.205353 4203.534668 END IONS BEGIN IONS TITLE=CCMSLIB00016348007 PEPMASS=248.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)3-6(9(14)15)11-7(10(16)17)4-8(12)13/h5-7,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=LGJMPPSHFLXLTG-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348007 SCANS=4980 56.051029 6377.34668 58.010529 1972.248657 60.04578 3340.347168 61.174198 2275.35498 68.08271 1800.439819 72.045792 6018.420898 73.01207 3734.929688 73.029778 4847.345215 74.024811 4034.973145 74.061401 2981.008545 80.016747 2099.289307 80.154617 2109.000244 85.065872 4435.523438 86.024521 4342.501953 86.061417 3697.047119 86.096947 16120.405273 88.039864 39445.449219 90.037849 11127.297852 92.551727 7299.422363 96.082077 4792.48877 98.097816 2431.822266 100.039619 11992.984375 102.055206 30032.537109 102.0924 9514.746094 103.912201 2461.009521 105.070107 14526.5625 108.399483 2110.458252 110.423599 2163.81665 112.112007 13721.124023 113.060608 6212.636719 114.055977 8356.652344 116.05368 3259.277344 116.070793 33288.550781 118.03231 41991.058594 118.050819 9995.056641 119.073624 3697.83374 120.081642 2598.145996 124.086952 69432.851562 124.112984 2494.445312 124.569969 2516.131104 125.082787 4802.431641 125.090553 43147.695312 128.034744 6246.169434 128.071472 6748.23584 128.106964 80898.492188 130.086761 4276.706055 130.12352 2926.375977 132.028915 36959.539062 132.065979 5084.46582 132.080795 11593.889648 133.032379 10707.456055 135.080795 3689.724121 138.092056 3653.839111 140.106964 21939.205078 141.518158 2353.527344 142.050385 6632.877441 142.086151 36913.742188 142.122559 97891.53125 144.101883 17059.605469 144.138229 3013.288086 146.026993 54553.910156 146.044312 18535.857422 146.08075 16913.630859 148.042587 12650.541992 150.05899 4488.554688 156.083664 16130.033203 156.101761 52583.710938 158.063812 2626.835205 158.101181 4410.383789 158.11734 41024.757812 160.134476 3625.759766 168.102066 10216.972656 170.117126 29702.798828 172.134109 3070.302246 174.022461 12779.680664 174.081131 7891.400391 174.095016 215168.25 174.112549 558536.875 174.144257 5029.181152 184.079132 11457.986328 184.096405 77475.179688 184.132065 13188.304688 185.099152 2959.332031 188.0923 25406.585938 188.113846 3039.328857 188.127975 263042.4375 188.143173 29486.630859 192.100555 4418.771973 202.089081 175428.953125 202.107056 384085.75 202.122726 17019.376953 202.128296 21289.330078 202.143356 445719.1875 202.159454 11589.507812 207.143204 2421.241211 220.079742 3711.300049 220.099976 60463.828125 230.083893 5842.846191 230.119415 7027.318848 230.13858 10487.138672 231.756516 2651.218994 248.091415 54562.410156 248.112503 32121.355469 248.147751 381570.1875 248.193878 4445.580078 248.200684 4107.347656 248.236618 35096.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016348008 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)3-6(9(14)15)11-7(10(16)17)4-8(12)13/h5-7,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=LGJMPPSHFLXLTG-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348008 SCANS=4981 50.5261 16241.426758 51.88055 6375.616211 54.0355 7548.020996 55.286621 6114.412598 65.431793 6181.020508 69.07077 13118.987305 70.374039 6745.040527 73.029091 81037.460938 75.818367 6456.95459 86.024246 124210.625 86.096893 89887.195312 88.039841 91814.703125 92.551376 16515.65625 96.045372 7772.878418 96.081238 33319.675781 100.03965 260256.796875 104.034447 12401.482422 105.070663 8856.831055 112.112442 18485.050781 114.054932 20494.185547 118.065247 11751.636719 118.618477 6977.632812 124.07563 21212.095703 125.090508 14829.03125 128.03421 193616.15625 132.029099 1173664.0 132.039536 16655.433594 133.394562 8550.047852 138.091064 47799.480469 142.049927 166389.75 142.086105 642425.9375 146.044647 259052.34375 155.753067 8123.226074 156.101761 914458.75 158.117279 9710.614258 160.096191 12311.90625 174.112442 39493.269531 184.096634 1685397.625 185.136612 9390.235352 188.091507 667230.0 189.436493 7099.708008 202.056686 20318.201172 202.068054 51577.320312 202.075668 38280.691406 202.107132 7802938.5 202.138443 50491.132812 202.146027 60061.480469 202.157455 16713.716797 230.101608 20112.126953 248.112473 1295402.875 248.198532 10924.727539 248.236816 21134.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016348009 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)3-6(9(14)15)11-7(10(16)17)4-8(12)13/h5-7,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=LGJMPPSHFLXLTG-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348009 SCANS=4982 50.526112 36039.484375 59.88118 13878.993164 68.245407 19204.261719 69.070709 25986.410156 73.029129 241348.234375 86.024208 214312.625 86.097061 264266.5625 88.039864 253546.40625 89.147217 17312.492188 92.549767 27823.732422 96.044807 20840.667969 96.081543 90348.914062 100.039749 726572.25 104.034279 36595.578125 112.112312 46385.644531 114.055458 52370.3125 118.065407 19153.726562 124.075706 65937.75 126.637329 16642.617188 128.034424 451657.28125 132.019073 43363.207031 132.029221 1113040.875 132.036636 16540.484375 138.091385 145835.375 139.709381 16426.839844 142.049927 424776.21875 142.086243 1583621.125 146.044785 820402.625 156.101898 2671886.75 158.117477 22359.757812 160.096664 19622.115234 174.112442 116480.109375 184.096741 4029781.25 184.130554 25081.011719 188.091599 566147.5 202.056808 54642.316406 202.068115 138439.390625 202.076111 123338.015625 202.107269 21051656.0 202.138596 122772.414062 202.146423 167643.78125 202.157532 43196.605469 230.101913 31127.185547 230.637405 18344.878906 248.112671 2843037.75 248.234406 20015.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016348010 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=RMVYFKFMCYZXTA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348010 SCANS=4983 50.52618 20214.199219 55.055309 6805.459961 57.177029 6124.906738 61.495609 6333.996582 63.432751 6370.609375 69.070709 19170.488281 71.931717 6915.502441 73.029167 93019.304688 80.208237 9408.69043 86.024147 53759.039062 86.097054 79614.882812 87.044563 15082.682617 88.03978 109349.9375 92.551666 20594.128906 93.884308 7775.263672 94.263351 7431.370605 96.044907 13230.557617 96.081367 34955.636719 100.039673 433294.84375 110.096901 8684.972656 112.11219 54342.5625 114.054939 40737.699219 116.070686 33890.132812 118.049767 38250.84375 120.89537 7535.890625 124.075951 20926.255859 127.075546 9440.52832 128.034271 214542.390625 128.10733 9053.072266 138.091293 108266.8125 139.095306 12445.863281 142.049805 201649.75 142.074326 8563.59082 142.077805 9600.366211 142.086105 655844.5625 143.089615 16048.958008 146.035629 22419.373047 146.044632 1359900.5 146.118042 12291.505859 147.048706 72781.351562 151.238434 8918.496094 156.101746 1078870.25 156.122192 28510.341797 160.06015 371771.65625 170.11734 144434.3125 171.120743 9669.685547 172.116577 16439.931641 172.132828 88484.117188 174.112457 109182.671875 184.083939 34632.171875 184.096588 1721917.875 185.099915 85237.445312 188.127975 36322.921875 198.112274 356300.46875 198.131241 8819.180664 199.115738 35533.917969 201.122955 66694.914062 202.067993 71785.421875 202.075974 61467.246094 202.107178 9530794.0 202.124069 415190.59375 202.139404 24927.451172 202.146484 57175.796875 203.11084 49190.574219 215.139481 9706.34082 216.10582 30298.427734 216.122818 1182823.125 216.141647 90831.328125 237.035599 7642.415527 244.115463 14807.011719 244.136734 25004.382812 262.098633 14914.942383 262.127563 1880098.125 262.177521 14242.413086 262.184723 12110.615234 262.253082 45511.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348011 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=RMVYFKFMCYZXTA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348011 SCANS=4984 53.35244 1869.867065 58.924622 1639.01416 65.387047 1986.425659 68.050613 1968.4729 69.070747 6008.884277 72.081413 2895.077881 81.034103 2184.474609 84.045036 23479.65625 84.08136 6358.404297 84.401558 2232.960205 85.028847 5438.166504 85.084824 2910.496338 86.060677 8964.677734 86.097 13732.591797 90.977226 8694.157227 92.551872 3894.000488 95.366142 2279.413818 96.045021 4201.076172 102.05545 6443.003418 105.06958 2543.150635 114.055199 52088.878906 118.065247 7613.879395 128.070435 3375.003174 130.049973 48967.207031 130.086777 5013.024414 131.033478 2830.07959 131.053467 6232.330078 131.089493 2483.352539 132.101715 10893.761719 141.148041 2145.55542 142.033508 2920.057861 142.049805 170844.46875 143.053528 3936.044434 144.080414 3675.66748 145.084335 3148.256836 148.645538 2171.453125 152.106827 24354.238281 156.065201 21181.607422 160.060577 6567.639648 169.086411 2420.042969 170.105896 1359.278809 170.11734 106165.078125 189.138504 8229.852539 194.02243 2470.989258 198.112335 273960.125 198.13147 4797.992676 199.116028 15143.362305 199.151855 9603.362305 216.122849 562970.1875 216.139572 14035.744141 216.177429 3165.554199 245.144104 27766.791016 262.069946 3463.966553 262.128021 264742.5625 262.181671 23910.316406 262.224182 3597.450195 262.252625 23949.357422 END IONS BEGIN IONS TITLE=CCMSLIB00016348012 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=RMVYFKFMCYZXTA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348012 SCANS=4985 54.029751 15173.603516 54.03215 4014.07373 58.65099 4412.609863 60.180359 4675.027832 68.050507 13005.788086 69.070534 24123.855469 82.066116 5348.150879 84.044937 131779.796875 85.028954 68157.335938 86.060608 86016.390625 86.096947 141281.53125 86.923248 5316.937012 87.044449 32926.496094 90.977402 8320.43457 92.551064 10777.648438 96.0448 55059.25 102.055237 56704.21875 102.241722 4805.976074 102.785858 5519.022461 103.039337 11915.806641 110.060272 20494.4375 113.059097 4910.218262 114.055168 362933.46875 114.066948 7581.190918 118.065453 7668.196777 124.112053 34287.253906 128.070786 15365.052734 130.049789 293516.09375 131.033585 19528.695312 132.101807 84400.976562 142.049744 1112559.625 152.094162 8048.491211 152.106827 257367.90625 152.115952 6008.60791 156.065399 137006.484375 160.060287 69299.773438 170.117294 1050836.75 188.128311 17885.132812 188.350296 5307.104004 189.13826 10894.99707 198.112259 876455.375 199.11499 8716.206055 199.151886 8302.431641 216.122742 5879912.0 216.166031 35143.582031 226.10759 5812.345215 244.116409 6913.229004 245.146011 18954.451172 262.128052 1729518.5 262.174652 23708.291016 262.184052 15556.448242 262.219818 8225.010742 262.25119 24684.033203 284.213776 4869.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016348013 PEPMASS=284.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=RMVYFKFMCYZXTA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348013 SCANS=4986 50.209881 1405.738159 51.52346 1515.914917 53.073471 1538.063232 57.655231 1715.068359 80.58532 2041.988403 92.549889 3364.724121 96.613319 1997.34668 105.070137 6795.696777 121.06456 3431.898682 152.031647 2893.665283 154.084259 2346.327148 170.042191 8213.936523 180.149261 2824.01416 220.095016 3006.369141 238.105118 6672.57959 238.154938 4769.733398 238.252762 4163.73584 241.175583 2357.462158 249.798813 2097.232422 266.099579 28557.001953 284.110107 83743.554688 284.15921 10511.845703 284.190887 2139.615967 284.230072 2661.450928 284.258423 11882.501953 284.295776 5570.729004 284.330017 43122.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348014 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-7(10(15)16)3-4-9(12)14/h6-8,13H,3-5H2,1-2H3,(H2,12,14)(H,15,16)(H,17,18) INCHIAUX=TULBCKGHKFKNAZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348014 SCANS=4987 50.526119 4661.363281 51.143799 5073.078613 57.070599 5963.123047 60.045189 9717.227539 61.801788 4551.504395 67.867668 5034.408203 69.039322 4359.501953 69.070763 11817.890625 70.065872 361153.25 70.069077 6157.518555 72.04509 7402.825684 72.081367 10307.170898 73.049553 4961.783691 74.024467 7465.76709 74.129204 5273.952637 76.0401 6783.587891 79.550957 5624.142578 84.081413 15132.164062 86.024208 26601.398438 86.096947 80435.664062 87.045097 6559.281738 87.055832 42299.8125 88.039627 14802.837891 89.071228 5107.319336 92.548409 12356.09082 92.554268 14311.577148 96.081306 21860.976562 98.096893 58908.742188 98.298561 5576.42627 99.055733 18054.457031 100.03968 211444.953125 100.046318 12800.230469 110.653168 5747.798828 112.087112 111932.226562 112.112381 30326.126953 114.055206 8087.267578 114.090889 6541.208496 115.086563 7685.000488 116.053467 6440.421875 116.070801 463678.9375 116.082863 7247.108887 116.10717 137713.796875 118.050049 46115.753906 118.065079 5117.667969 118.085953 9402.12793 122.510384 5340.766602 123.24617 5531.307129 124.076042 8210.366211 127.076462 6707.938477 127.086258 16150.24707 128.034531 39897.324219 128.070709 26227.611328 129.102356 17216.349609 130.086258 296795.03125 130.12291 6467.07959 132.08078 435943.15625 132.088501 5865.429688 138.091248 96239.945312 138.12764 32957.683594 140.106949 53635.609375 140.14325 12719.717773 141.102005 23413.828125 142.049561 56528.121094 142.077744 8309.857422 142.086182 300544.96875 144.047348 19199.050781 144.080704 369204.09375 144.098602 9346.90332 145.060944 8716.365234 146.044678 1447418.625 146.059448 147042.1875 146.069565 7949.594238 146.117188 94409.320312 155.117737 286606.90625 155.161987 27206.648438 156.101913 91303.945312 157.132904 19194.458984 158.117706 12264.005859 159.076096 94673.859375 159.121918 6684.125 160.06073 11656.863281 160.07576 7184.901855 165.135147 5855.039551 170.059631 15501.670898 170.117142 73403.171875 170.153778 57585.738281 172.133209 39292.164062 174.112396 130083.59375 175.107635 14811.216797 183.114182 16441.771484 183.149094 1499311.875 184.096893 705030.4375 184.132996 1319754.375 187.10701 20675.005859 188.07048 435849.21875 197.148209 8608.189453 197.164459 44012.210938 197.499344 6076.625488 198.093277 10811.224609 198.11235 370917.6875 198.148712 1135860.625 199.089813 24704.597656 200.163269 8494.458008 201.084702 16215.550781 201.123184 2970777.5 201.164017 50581.289062 202.107101 655166.6875 205.124222 8020.633789 211.144302 22428.480469 214.180954 10891.862305 215.138779 681285.125 215.160461 8659.223633 215.183426 74968.710938 216.122803 38243.84375 233.077316 35031.640625 236.158905 5743.654297 243.170044 568959.3125 244.11496 25930.984375 244.154037 1007975.25 244.206802 7021.320801 261.072205 24652.03125 261.143829 830114.8125 261.180634 621275.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348015 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-7(10(15)16)3-4-9(12)14/h6-8,13H,3-5H2,1-2H3,(H2,12,14)(H,15,16)(H,17,18) INCHIAUX=TULBCKGHKFKNAZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348015 SCANS=4988 50.2803 8728.636719 53.512341 6197.880859 55.734772 5668.259766 56.653412 5727.3125 60.04509 10559.558594 60.784081 5891.29834 60.883171 5826.797363 69.070923 8096.554688 70.065727 24852.117188 72.045067 9648.547852 76.039726 10262.956055 86.024147 36230.367188 86.096947 60475.082031 87.055893 63504.707031 88.03952 12359.884766 92.550583 22063.830078 96.081177 25927.591797 98.097038 58725.90625 99.055679 28856.205078 100.039673 310178.90625 100.046227 15090.632812 103.287369 6940.149414 112.087044 23565.523438 112.112137 40297.101562 114.055099 15118.867188 116.070633 31379.244141 116.107033 30186.925781 118.050148 74026.859375 124.075661 14397.998047 127.074913 7247.90625 128.034302 72931.0625 128.1073 10720.890625 129.102676 7446.711914 130.086075 25451.679688 132.080429 26538.408203 138.091217 146228.578125 140.106781 75978.671875 142.049728 89431.609375 142.086151 382514.59375 142.09761 11999.263672 144.080566 23290.675781 145.06044 12309.123047 146.044601 2267330.5 146.068451 14741.859375 146.117172 26559.044922 155.117645 468518.9375 156.101837 142562.21875 157.133347 27814.765625 159.076263 149361.953125 160.060165 26520.462891 161.081299 8802.176758 170.117203 120648.789062 172.132767 69102.945312 174.112244 177917.09375 183.11232 11202.791016 183.149063 28409.171875 184.096573 1183244.5 184.130981 46849.738281 188.070709 29360.423828 198.112274 566544.75 198.131439 8048.188965 198.149048 31774.763672 201.073181 9109.164062 201.084106 25560.492188 201.123123 4541020.0 201.162231 27019.269531 202.107086 987100.625 203.089417 9185.658203 210.289017 9049.331055 215.138779 971010.9375 216.122742 69722.289062 220.576538 7728.583008 243.169678 9421.9375 244.118286 53418.851562 244.153061 33032.617188 261.143982 1510319.25 261.176819 36181.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016348016 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-7(10(15)16)3-4-9(12)14/h6-8,13H,3-5H2,1-2H3,(H2,12,14)(H,15,16)(H,17,18) INCHIAUX=TULBCKGHKFKNAZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348016 SCANS=4989 58.7155 2012.137329 60.339619 1937.641479 61.718449 1903.481201 69.070663 4032.119141 70.942802 1819.915161 72.081833 2466.945801 73.084717 2219.515137 84.044998 16474.023438 84.076317 4811.812988 84.081413 108572.632812 84.085449 1572.609741 85.029037 5135.662109 86.060677 23741.722656 86.097267 13548.947266 86.101807 2729.567383 89.649933 2058.883301 90.923218 2153.918457 92.551903 7963.253906 96.044777 3714.607422 102.055283 9925.110352 112.075974 4091.309814 114.055237 43642.554688 118.065483 3397.988525 124.112152 4162.419434 128.070496 3876.775146 130.049927 348593.96875 130.076584 1804.117676 130.086227 70014.515625 132.080978 16547.453125 132.101944 9301.816406 142.049866 215269.03125 142.085739 3345.954834 143.704636 2331.085449 144.080795 70316.820312 152.106903 51839.808594 152.118317 4148.870605 154.15892 12347.099609 156.065369 16156.930664 160.059875 2924.090576 169.133316 24041.521484 170.117676 31491.238281 170.153229 4145.63623 189.16011 2682.177002 190.162857 4078.579346 190.966492 2167.832764 193.044678 4267.062988 197.164871 25869.835938 198.112396 589436.8125 198.148712 129793.359375 215.138916 383836.9375 215.174896 35106.453125 216.122787 20070.208984 226.107285 10799.629883 232.294418 2180.33252 240.316345 2256.525879 243.169983 10112.925781 244.117416 21645.240234 244.153244 37072.351562 244.209381 6418.631836 259.162415 2912.341553 261.115631 5894.574219 261.144348 283564.53125 261.180115 152942.34375 261.208557 4760.592773 261.235809 20204.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016348017 PEPMASS=283.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-7(10(15)16)3-4-9(12)14/h6-8,13H,3-5H2,1-2H3,(H2,12,14)(H,15,16)(H,17,18) INCHIAUX=TULBCKGHKFKNAZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348017 SCANS=4990 61.314491 1892.420166 63.860439 1714.173462 76.010437 2078.121826 79.485573 2089.708008 92.549522 4184.515625 92.554459 2824.471191 94.294823 1953.036133 109.0373 6442.761719 109.068192 2005.930664 110.0215 5046.201172 117.89476 2264.854248 120.990044 3270.160156 122.373222 1940.353882 127.122383 2172.290039 137.732895 2341.381348 138.016037 63990.664062 138.102386 2154.986572 144.100754 2388.226318 168.099396 19301.128906 179.115097 24682.171875 180.099167 30564.578125 194.115021 208454.25 198.10997 24312.267578 199.029465 2214.141357 207.109573 19784.119141 223.105011 11243.573242 224.08902 75537.6875 238.153259 3395.906006 242.008575 3172.545654 266.099792 19626.630859 283.125885 557698.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348018 PEPMASS=283.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-6(2)5-8(11(17)18)13-7(10(15)16)3-4-9(12)14/h6-8,13H,3-5H2,1-2H3,(H2,12,14)(H,15,16)(H,17,18) INCHIAUX=TULBCKGHKFKNAZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348018 SCANS=4991 72.86071 2085.925049 79.212051 1921.303589 81.564041 1898.789917 92.548187 4112.370605 92.55397 4858.146973 102.291817 1925.307007 112.04882 2149.779297 115.667557 2285.150635 124.037064 39760.820312 139.963287 2173.180176 140.558456 2238.378662 141.481323 2276.326904 151.047745 74314.328125 152.031815 81355.375 152.041183 1555.141724 152.066849 2192.305664 154.083923 3441.226318 168.05014 5511.264648 169.058212 135486.90625 169.094589 5120.562012 170.041473 2593.55542 193.131042 40883.566406 219.109802 6857.016113 220.094208 43614.136719 221.125641 8539.9375 235.150513 2110.670898 237.120483 30869.320312 238.104996 18235.867188 247.105087 37514.414062 248.087753 2714.229736 265.115631 97235.453125 265.144836 4276.369629 266.070526 5565.835449 266.099609 169752.703125 266.129333 3833.334717 283.092499 5029.820312 283.126221 683647.375 283.160767 39268.117188 283.192017 4968.713867 285.651398 2374.569336 END IONS BEGIN IONS TITLE=CCMSLIB00016348019 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(2)3-6(8(12)13)9-4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=GMJKDYXVGSEHNB-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348019 SCANS=4992 56.05043 5626.213379 60.045181 5030.64502 62.285782 1809.828125 70.065964 2658.234131 70.579369 2192.35791 76.833878 2331.717773 84.081367 2495.613525 86.097023 7810.751953 88.039841 192123.5625 92.550529 6222.361328 92.55555 2022.94104 98.09684 111104.101562 98.102097 1483.692261 99.044411 1994.14978 101.042137 5166.437012 102.037407 4899.642578 102.055283 12061.327148 116.053032 99319.757812 116.059753 1401.201416 116.070679 5893.654297 116.107193 7025.590332 123.3106 2121.248779 128.07048 15325.422852 129.10202 2632.12793 130.032013 4092.930664 130.086304 4835.743652 132.08403 2560.046143 144.047958 44892.695312 144.06546 3997.980469 144.078598 13480.212891 144.083298 27782.958984 144.088608 9092.027344 144.101822 2283589.75 144.120499 12138.958984 144.125458 15053.873047 144.132233 6610.374023 145.031693 15782.416016 147.046982 10482.391602 159.047089 7378.237305 162.04451 3466.033936 162.05809 97310.148438 162.09462 7137.825195 172.078491 10793.229492 172.132599 2934.405273 173.06366 4380.054199 190.052841 44544.148438 190.08963 46525.046875 190.107346 102406.976562 190.143814 5159.548828 190.159866 7834.220703 190.180237 8799.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016348020 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(2)3-6(8(12)13)9-4-7(10)11/h5-6,9H,3-4H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=GMJKDYXVGSEHNB-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348020 SCANS=4993 56.048271 26218.048828 56.050621 82427.867188 60.045319 94740.71875 74.518532 29524.324219 76.121643 24322.806641 79.464256 24990.154297 88.035606 59390.761719 88.039848 3236247.5 92.550629 56248.640625 98.035049 28966.322266 98.096863 2073458.875 102.055077 220007.71875 116.107468 152993.765625 137.297577 30335.511719 144.052094 34381.292969 144.071609 97563.445312 144.0784 283811.71875 144.083023 268005.40625 144.101822 39653200.0 144.120728 164126.96875 144.12561 302215.09375 144.132156 103179.125 190.089722 55079.84375 190.107193 1727943.625 190.124695 50955.128906 199.633209 36794.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016348021 PEPMASS=289.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-9(12(17)18)14-6-10(16)15-11(8(3)4)13(19)20/h7-9,11,14H,5-6H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)/t9?,11-/m0/s1 INCHIAUX=SQHIDKMKPFXXCS-UMJHXOGRSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348021 SCANS=4994 55.055191 155270.4375 60.17379 130045.523438 60.791641 335816.65625 64.927032 124957.226562 72.077339 200087.375 72.08149 6327393.0 75.976891 143315.625 84.082001 541572.25 85.511253 126481.71875 86.097153 195670.921875 88.039864 21963596.0 92.550507 743681.0625 98.096863 14479582.0 101.924782 140157.359375 116.10733 693592.5 118.07756 157551.546875 118.086449 10774100.0 118.587486 123022.945312 119.086288 127694.820312 126.091469 673042.9375 130.086731 294587.5625 140.14325 817123.125 141.102127 897438.5 144.101837 17089282.0 155.11792 232300.390625 186.149231 781772.75 187.107483 958668.25 197.150772 813795.1875 197.164688 52516208.0 225.159088 705177.8125 243.117859 1380231.25 243.130615 759442.1875 243.170044 173339328.0 243.221085 1088081.625 248.676514 156129.390625 289.175385 26019384.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348022 PEPMASS=289.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-9(12(17)18)14-6-10(16)15-11(8(3)4)13(19)20/h7-9,11,14H,5-6H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)/t9?,11-/m0/s1 INCHIAUX=SQHIDKMKPFXXCS-UMJHXOGRSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348022 SCANS=4995 56.048519 84183.953125 56.050831 168422.34375 57.451931 57841.367188 60.79147 314077.59375 68.01973 63653.738281 72.081497 5890034.5 72.085678 151943.5625 81.070877 72221.25 84.081848 318317.71875 86.097519 91266.867188 88.039864 20178964.0 90.465149 74031.421875 92.550194 114280.320312 95.176109 64707.589844 98.096848 13619666.0 104.551239 69857.0625 108.282768 66304.054688 116.107147 730849.9375 118.086433 9374361.0 126.091499 758176.5 129.102234 274372.21875 130.086288 262319.59375 140.143112 1069952.375 141.102173 764687.3125 144.101822 15406717.0 155.117706 325633.125 169.096436 93955.757812 175.107681 214509.796875 186.148804 612455.25 186.199997 77532.828125 187.10759 644132.0625 197.127136 254715.1875 197.135666 278580.90625 197.164688 45251156.0 197.202072 266777.3125 197.212967 122553.492188 198.150131 125353.78125 201.124496 81258.625 225.159592 627022.875 243.060211 137556.921875 243.103439 321436.0625 243.118164 954292.0625 243.129807 698769.5 243.170059 137824704.0 243.211395 778331.0625 243.221741 936399.0625 243.237091 341886.5625 243.265579 123204.34375 271.164612 92276.914062 289.175385 20368326.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348023 PEPMASS=311.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-7(2)5-9(12(17)18)14-6-10(16)15-11(8(3)4)13(19)20/h7-9,11,14H,5-6H2,1-4H3,(H,15,16)(H,17,18)(H,19,20)/t9?,11-/m0/s1 INCHIAUX=SQHIDKMKPFXXCS-UMJHXOGRSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348023 SCANS=4996 51.700802 5457.825684 52.605339 5592.382812 53.021511 6938.586426 77.787971 9866.358398 86.09687 9473.307617 86.347557 7244.241211 88.697853 5925.139648 92.551804 10757.389648 98.021606 27038.482422 122.067993 13341.117188 123.044113 18281.494141 124.047447 7582.289551 135.06842 16990.814453 136.07074 8476.242188 137.059647 9796.894531 140.057678 12038.768555 140.068085 189921.078125 146.116821 10265.378906 156.011246 31297.951172 156.076614 50460.660156 165.054214 11019.827148 166.057999 18179.15625 166.083618 212183.328125 166.096878 13344.208008 175.056305 9892.93457 187.231171 7476.355469 195.075104 10709.169922 196.081741 21449.107422 197.089508 893103.3125 204.138687 18562.626953 205.141281 61978.457031 212.047318 24056.394531 212.08905 2890985.75 212.131622 22453.634766 241.31192 6344.131348 248.456421 8014.264648 250.142532 14513.767578 251.146927 150128.671875 263.74704 7222.180664 264.160126 10978.443359 265.162872 145643.40625 311.084625 113734.84375 311.157166 4649026.0 311.23288 29215.523438 311.252106 12500.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016348024 PEPMASS=270.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)3-9(11(16)17)15-10(12(18)19)4-8-5-13-6-14-8/h5-7,9-10,15H,3-4H2,1-2H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=JGNMDYYVSSSMFP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348024 SCANS=4997 67.53508 70362.289062 68.050491 53239.917969 70.186279 45088.660156 82.05365 147768.4375 83.056259 90424.609375 83.060997 1333497.5 86.097023 1005824.875 92.549606 124751.546875 92.555634 108607.476562 95.056107 138014.8125 95.060822 5647883.0 98.096817 266779.34375 107.42469 53284.773438 109.063797 147668.859375 110.071426 275276.65625 111.055603 901688.625 112.087151 80497.273438 112.678337 61400.785156 116.708923 49774.195312 124.087044 2146499.25 130.2341 55863.863281 132.028778 52991.675781 138.102493 174101.5 139.291656 49506.183594 151.905426 51114.09375 155.068848 117372.320312 156.076447 262136.828125 163.123062 59042.558594 168.076584 62138.117188 178.133652 1047900.8125 180.087585 79766.25 180.116379 351903.03125 180.123123 312467.3125 180.149353 49891352.0 180.175049 224324.515625 180.182449 319816.21875 208.143234 66694.335938 224.139084 21414968.0 224.1978 68542.070312 226.155075 136224.171875 270.14444 26173394.0 270.204224 158096.515625 276.173218 51272.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016348025 PEPMASS=270.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)3-9(11(16)17)15-10(12(18)19)4-8-5-13-6-14-8/h5-7,9-10,15H,3-4H2,1-2H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=JGNMDYYVSSSMFP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348025 SCANS=4998 56.03405 2826.138672 56.050579 2940.253662 56.551239 3117.075928 67.534821 3719.991699 68.050194 6502.244629 68.841293 2621.72876 69.588943 2492.163818 73.544746 2604.933105 73.693604 3457.208252 82.053642 10354.34082 83.060951 91784.367188 84.081703 4466.40918 86.096992 88776.492188 88.039597 3794.512207 92.552742 10944.856445 93.044502 2989.536133 95.060799 424899.5 96.782127 2682.991699 98.096817 23594.791016 105.069893 2942.669434 105.178223 2843.856934 109.063904 8805.770508 110.071587 26381.283203 111.048218 4471.053711 111.055573 72238.46875 112.087044 6302.152832 121.064522 4854.900879 123.055672 5476.564453 124.087021 183568.90625 138.102325 13465.470703 139.000137 36316.160156 141.06546 3256.398193 151.122971 3975.948486 152.068695 4464.361816 154.083542 26754.007812 155.018097 4073.637451 155.069138 15198.614258 156.026596 48204.433594 156.076675 21869.818359 163.122696 4122.288574 168.077148 6638.050293 175.648392 2885.371338 178.133698 93557.65625 180.077942 3225.737793 180.099503 49249.929688 180.116364 26637.335938 180.123032 22017.775391 180.149307 3584939.5 180.174957 16690.480469 180.182632 23571.101562 180.210785 4340.226562 208.093414 5123.390137 210.073456 11296.095703 224.092651 66305.015625 224.139023 1621376.5 224.184814 9672.62207 226.154877 4503.430664 226.249268 3475.743896 231.760193 3743.323242 270.033447 10171.888672 270.095062 1396167.25 270.143707 1443783.75 270.242035 12562.986328 270.276764 4180.923828 270.28598 4491.689941 270.313354 25412.341797 END IONS BEGIN IONS TITLE=CCMSLIB00016348026 PEPMASS=270.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)3-9(11(16)17)15-10(12(18)19)4-8-5-13-6-14-8/h5-7,9-10,15H,3-4H2,1-2H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=JGNMDYYVSSSMFP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348026 SCANS=4999 51.57209 3411.801514 56.034069 3578.271973 58.60836 3339.994873 67.535179 3969.479736 70.384979 3094.375488 72.017281 3072.56543 74.600433 3199.223877 82.053833 10606.894531 83.060944 92107.625 83.282089 3056.835205 84.08213 3301.545898 84.592293 3376.130127 86.09697 94764.601562 88.039757 4812.122559 92.390266 3233.25 92.548424 4544.734375 92.553429 7084.950195 94.053513 4415.927246 95.056068 8288.161133 95.060799 450957.0625 98.096909 21355.585938 105.544312 3724.100342 107.060448 3712.197266 109.063667 11856.426758 110.021317 6959.199219 110.071663 25655.585938 111.05558 74992.976562 112.087227 9474.070312 121.065224 5253.060547 124.087013 182573.984375 132.029663 4053.453857 138.015961 13390.464844 138.10257 18559.869141 139.019592 6665.78125 155.042511 18179.078125 155.06868 12144.851562 156.046417 18128.550781 156.076599 20212.953125 157.343887 3422.422607 167.087097 8384.294922 168.076431 3212.309326 178.133667 98844.046875 180.098709 10903.869141 180.105118 7628.498047 180.116501 28268.328125 180.12323 22203.751953 180.149292 3769268.5 180.175079 22271.046875 180.182114 23752.935547 181.102814 42746.066406 208.113144 4654.13916 210.073181 4353.877441 211.076904 26205.683594 224.093155 11291.283203 224.102737 9413.320312 224.139008 1883770.0 224.184677 13048.53418 224.236557 6377.208008 226.154053 9609.300781 253.088242 3606.810791 270.113525 272951.625 270.143829 1791269.75 270.203979 11030.017578 270.241333 16046.844727 270.272583 6792.835449 270.314392 53863.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016348027 PEPMASS=292.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)3-9(11(16)17)15-10(12(18)19)4-8-5-13-6-14-8/h5-7,9-10,15H,3-4H2,1-2H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=JGNMDYYVSSSMFP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348027 SCANS=5000 71.512787 26403.988281 73.03051 55318.199219 92.553368 98632.726562 97.379059 26417.921875 132.053085 279522.78125 133.037216 1427010.25 133.045578 26738.544922 133.797409 26659.09375 134.068756 116471.6875 137.870132 28017.091797 148.072769 59337.894531 154.083801 171847.78125 161.031998 68488.46875 162.039642 40862.964844 163.047882 181978.34375 166.08371 135717.265625 177.050949 379936.59375 178.058517 6724678.0 202.131287 3217777.75 202.150848 67269.976562 210.073303 363024.4375 220.141495 121992.09375 230.126144 635242.625 246.100983 38688.078125 246.120941 2329682.25 246.157623 44492.90625 248.135651 70387.382812 292.058319 183928.3125 292.072876 123433.710938 292.126282 26605856.0 292.180847 155126.484375 292.194336 191358.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016348028 PEPMASS=232.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C10H17NO3S/c1-6(2)5-8(9(12)13)11-7-3-4-15-10(7)14/h6-8,11H,3-5H2,1-2H3,(H,12,13)/t7-,8?/m0/s1 INCHIAUX=NGFLHUWAOGLGJG-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348028 SCANS=5001 52.50116 236414.125 56.050282 1824211.375 63.04607 231317.25 70.730247 229323.46875 71.105743 217091.734375 73.01136 1152094.875 75.026993 2075000.375 79.054863 297133.21875 81.070747 373747.71875 86.096977 6321133.0 88.039757 327871.6875 90.037567 284281.15625 92.55114 1457468.375 93.538353 269388.1875 98.097122 366383.96875 102.03756 9392596.0 102.04287 160203.484375 103.501663 263763.90625 107.085663 1408083.75 111.851433 252813.75 112.112259 1202008.25 115.057907 2463540.0 116.053078 912212.4375 124.112022 859447.6875 129.683395 315728.71875 130.031967 1270727.5 132.102066 1165346.125 141.073105 16958216.0 148.042526 4438706.0 149.958481 294208.125 158.072678 1295038.25 158.077728 668857.4375 158.099701 154625776.0 158.120956 962874.8125 158.126785 1026194.4375 170.117096 3198734.75 176.111069 318930.78125 186.050568 684378.4375 186.059875 2247988.75 186.066833 1609539.25 186.094589 293694528.0 186.121979 1529020.125 186.129196 1881461.75 186.139404 615691.8125 204.105148 75222344.0 214.76088 333975.9375 218.939789 292336.125 232.09993 34191624.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348029 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-5-8(4)10(12(16)17)13-9(11(14)15)6-7(2)3/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,9?,10-/m0/s1 INCHIAUX=HXDGEMLWJJIENG-SMILAEQMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348029 SCANS=5002 50.02689 14953.110352 50.040482 13259.40918 51.063751 5480.028809 51.8447 5449.349121 54.022732 5496.119629 54.455132 4904.069336 55.055241 11217.794922 55.365822 6034.043457 56.094349 6234.226562 57.07074 24053.601562 60.66539 6049.709473 69.070717 21773.666016 70.065857 121796.484375 71.07373 11686.237305 72.081551 70462.890625 72.818237 6200.434082 73.011414 8132.328125 78.914558 7258.38623 81.070541 11222.235352 84.081337 77506.460938 85.551758 5390.867188 86.097038 82980.890625 87.026917 6997.411133 87.080841 41226.273438 88.039932 20660.761719 91.519028 6756.986816 92.551804 26394.050781 98.097191 21945.353516 99.104622 16205.491211 100.112694 21669.318359 102.037529 18873.371094 102.055344 8179.666504 104.053574 8384.857422 115.057854 28345.740234 116.053101 43592.316406 124.836014 7208.385254 126.127724 8591.207031 130.031891 10599.980469 130.068771 24730.423828 130.086151 19365.308594 140.143234 1903390.875 141.072769 59193.0 143.088882 57213.226562 144.084854 8730.577148 144.101776 385358.4375 153.770142 6693.755371 154.158691 28020.105469 158.099564 98990.78125 158.153488 25815.539062 159.102722 13356.847656 162.057953 25788.517578 166.122284 22031.857422 172.11525 1795990.625 172.169891 18927.765625 181.576218 7225.434082 184.133392 37513.710938 186.094666 208797.234375 186.114777 15739.075195 186.135651 48522.191406 186.148682 3044986.5 187.097549 10593.746094 200.071915 49214.097656 200.110291 6466028.5 200.143112 29550.013672 200.164185 5239357.5 200.214233 15352.071289 200.23584 8847.306641 201.49704 7170.973633 218.099274 19408.876953 218.103226 10786.564453 218.120728 460697.8125 218.152817 8636.800781 221.02597 7230.065918 228.141556 11637.118164 246.11557 1172612.375 246.148804 13292.144531 246.169724 1192162.75 246.241592 16836.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016348030 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-5-8(4)10(12(16)17)13-9(11(14)15)6-7(2)3/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,9?,10-/m0/s1 INCHIAUX=HXDGEMLWJJIENG-SMILAEQMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348030 SCANS=5003 50.04044 5862.436035 52.45784 2307.241943 54.805191 2589.519043 66.401047 2817.710693 69.070572 18265.066406 70.065689 3061.458496 71.08622 8891.733398 74.024658 2756.655518 85.089302 6763.927734 86.097 133320.984375 88.039818 18229.919922 91.05481 19938.845703 92.553574 11233.575195 98.09687 14821.261719 110.07132 3009.055908 112.112831 7223.897949 118.065277 10251.890625 130.065491 2881.197998 131.045486 2778.048828 132.080536 13393.914062 132.101852 17284.978516 141.101944 4695.254395 142.06427 2267.861572 142.122086 2952.290527 143.073288 3006.370117 144.0811 29130.488281 144.101807 61353.007812 146.059937 172583.421875 154.10321 4628.262207 154.15889 807127.625 158.097244 3444.469482 159.091217 30340.433594 162.80899 2421.227295 170.059723 11498.111328 172.169662 25816.683594 178.052811 11368.96582 178.662766 2448.66333 187.108795 5274.070801 188.070465 613235.125 200.082748 2973.162842 200.102997 3003.870117 200.117752 42655.039062 200.133621 16879.486328 200.164352 2820313.25 200.195236 12097.869141 200.20311 20357.117188 200.213943 7539.859863 201.12355 7157.361328 202.132339 3665.811768 205.078827 5312.777344 205.097076 75090.453125 205.116653 3925.558105 246.123871 38523.785156 246.169662 570774.0625 246.221008 5462.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348031 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-5-8(4)10(12(16)17)13-9(11(14)15)6-7(2)3/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,9?,10-/m0/s1 INCHIAUX=HXDGEMLWJJIENG-SMILAEQMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348031 SCANS=5004 50.040272 17027.833984 57.45842 3740.123047 63.58123 4634.661621 69.070557 39326.910156 70.06575 8356.023438 71.086151 24205.318359 74.0718 4986.516602 77.07489 5219.023438 85.089088 20681.136719 86.09697 276094.71875 88.039803 38644.058594 92.550034 6181.584473 95.060837 7667.925293 98.096748 37027.773438 112.112244 11861.379883 127.131241 5524.927734 127.53791 5172.083496 130.051788 5322.313965 130.063721 4819.583496 132.101822 40481.5625 135.236511 5103.061035 144.1017 137398.78125 146.059769 11858.749023 150.102646 39553.167969 154.158844 1921072.375 154.192383 7749.559082 157.067245 9228.796875 164.950439 5477.786621 172.16951 66119.375 186.085541 13902.525391 186.148819 8901.0 187.152725 24524.488281 188.070435 62895.039062 200.113815 16388.341797 200.125488 40575.460938 200.133331 33805.53125 200.164276 6669690.5 200.194168 38738.0 200.202728 49433.234375 200.214005 19319.501953 200.235275 8535.897461 205.097092 5375.772461 219.1306 4985.425293 240.952789 5416.631348 246.112686 36759.675781 246.169617 2051750.625 246.189362 31544.103516 246.220886 12770.780273 247.621704 5216.380859 251.62735 5758.268066 END IONS BEGIN IONS TITLE=CCMSLIB00016348032 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-5-8(4)10(12(16)17)13-9(11(14)15)6-7(2)3/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,9?,10-/m0/s1 INCHIAUX=HXDGEMLWJJIENG-SMILAEQMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348032 SCANS=5005 52.760052 1734.498413 53.568539 1701.214966 55.130112 1816.896118 56.050289 9391.731445 57.070572 9351.875 58.065861 3007.362793 72.081543 12870.128906 73.084732 5710.010254 75.624191 1899.515747 76.979912 2128.186523 82.081833 3936.511963 83.078117 144843.515625 83.083237 1318.714478 85.093681 2820.020508 86.09697 5942.081543 88.034737 2935.037109 88.039864 43826.28125 92.549759 8809.632812 98.096764 27003.589844 100.112442 48202.632812 101.109467 4977.968262 101.115723 41654.449219 102.055367 5219.140625 108.073158 40876.832031 110.088707 32867.316406 112.104027 2955.80542 113.059952 6220.657715 118.086327 28105.203125 119.089958 16469.355469 128.09906 3225.111328 128.982712 7301.986816 129.102295 34750.824219 129.111145 3853.70459 130.086975 3135.224365 130.105896 38598.03125 132.080383 2620.944092 137.099014 8752.163086 140.143021 3519.999512 144.071594 3250.074219 144.078506 7535.373047 144.101822 1093747.125 144.119827 4296.382812 144.125534 7586.152832 146.027069 3051.48877 150.102325 2843.635742 154.998184 2786.623047 157.096909 5099.035645 158.100235 9727.158203 158.117584 5660.994141 172.024872 9362.137695 172.115784 3303.026123 172.170456 3088.233643 175.107422 19476.376953 176.111099 22904.652344 186.094803 5009.460938 186.148911 8086.999512 188.071075 2105.575195 188.110001 6143.508789 188.126495 3948.074951 190.094528 3098.361084 190.107132 138800.921875 200.073105 3417.695801 200.110413 14296.732422 200.164856 40918.398438 200.183334 4902.601562 205.108658 2372.102539 218.120941 7437.53418 219.1689 12117.150391 223.022369 2595.368652 229.034698 10150.270508 229.106293 3676.502686 246.060898 12378.199219 246.11377 6945.655273 246.16954 111419.65625 246.189468 99629.96875 246.242859 4864.564941 END IONS BEGIN IONS TITLE=CCMSLIB00016348033 PEPMASS=268.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-5-8(4)10(12(16)17)13-9(11(14)15)6-7(2)3/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17)/t8-,9?,10-/m0/s1 INCHIAUX=HXDGEMLWJJIENG-SMILAEQMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348033 SCANS=5006 53.27457 1636.029175 81.070267 1819.083618 90.977142 54293.777344 98.571022 1939.723389 99.044731 4871.410645 117.054939 15667.686523 152.056549 487729.59375 153.040237 3583.166016 154.083633 32854.859375 158.964066 23952.458984 169.057846 14987.256836 178.134048 3218.050537 190.408585 2668.805664 219.070908 15848.174805 222.125366 5038.52002 222.146027 70388.40625 226.951141 3112.97876 227.028976 9701.762695 227.078613 14871.141602 268.104156 14146.850586 268.128235 18046.628906 268.151581 478602.25 268.203247 11620.677734 END IONS BEGIN IONS TITLE=CCMSLIB00016348034 PEPMASS=261.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-9(11(15)16)5-3-4-6-13/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=FJJFHFLTEJDCHP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348034 SCANS=5007 50.280201 7846.624023 52.098358 5208.117188 54.034939 4848.312988 57.070831 7581.910645 57.466129 5322.791504 60.045158 11656.367188 62.71822 5249.060547 69.070641 11376.1875 70.065857 422529.71875 70.071564 8991.858398 73.029137 9895.949219 74.024307 20152.560547 74.699654 6881.492188 80.661713 6884.546875 82.035667 5702.749023 84.081444 14813.242188 84.323212 5610.157715 86.024307 26179.009766 86.096947 93506.679688 87.055946 45620.390625 88.039864 10682.611328 92.552353 19192.662109 96.08139 26157.583984 98.096809 61534.351562 99.055389 11002.265625 100.039711 224152.859375 100.046242 12402.070312 102.055359 7758.105957 112.087128 101158.78125 112.112427 24046.744141 114.05558 10481.988281 115.086807 6164.421387 115.739479 6551.260742 116.070808 490276.25 116.107147 145943.53125 118.050087 58490.550781 118.065773 18730.779297 118.086281 10457.330078 124.075706 9561.503906 127.086647 30487.976562 128.034241 55352.390625 128.070663 21337.992188 129.102005 13963.96582 130.051437 5924.32373 130.086243 350456.9375 132.080765 561871.8125 138.091324 98592.414062 138.127457 40092.199219 140.106659 51037.886719 140.142532 13841.476562 141.102097 28518.359375 142.04985 74004.5625 142.086212 368967.59375 144.04805 14458.0625 144.069016 11034.259766 144.080704 417221.1875 144.100235 11752.237305 145.061096 9680.673828 146.044662 1709763.625 146.059555 164146.421875 146.069534 7118.521973 146.117325 108899.21875 154.159027 9766.005859 155.117722 325976.1875 155.162323 21768.119141 156.10199 98512.1875 156.137924 6081.556152 157.13324 19923.859375 158.118118 9148.325195 159.076202 95545.664062 159.120728 16656.902344 160.060516 22129.449219 170.060181 10370.766602 170.117203 100137.210938 170.153854 58098.90625 172.133087 41761.203125 174.112457 153278.765625 175.107422 9554.066406 183.115494 16598.982422 183.149063 1664081.5 184.083817 13409.589844 184.096863 841044.4375 184.133011 1475901.375 187.107925 30525.166016 188.052704 9939.196289 188.07045 617680.9375 197.164963 51914.667969 198.093613 12452.642578 198.112381 425681.375 198.126602 7941.581543 198.148712 1244568.25 199.090027 15092.328125 200.164459 9916.90918 201.08493 23059.275391 201.123184 3449652.75 201.153809 11353.600586 201.163696 50789.136719 202.093369 15478.917969 202.107117 694359.375 211.143707 30829.646484 215.138733 803741.625 215.183243 74842.804688 216.123047 46892.503906 221.312897 6263.803223 229.154602 10561.030273 233.057419 6249.9375 233.077057 34780.386719 243.150635 13948.955078 243.169952 650683.0 244.114838 23340.273438 244.135727 35793.71875 244.154022 1120413.0 251.892227 6262.100586 261.071686 17902.660156 261.144196 1019618.625 261.180908 659145.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348035 PEPMASS=261.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-9(11(15)16)5-3-4-6-13/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=FJJFHFLTEJDCHP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348035 SCANS=5008 56.050331 10547.191406 56.739891 3413.952393 57.07074 21838.927734 60.045189 5590.623535 65.293831 7319.217285 69.070602 33697.109375 70.065727 19926.572266 71.085983 4214.86084 72.081459 72340.648438 74.021011 3711.63208 74.024437 39428.859375 74.097198 7199.780762 84.081413 57227.683594 86.097183 6309.512207 88.039818 6179.624512 92.552628 17568.876953 98.09684 442813.03125 98.101768 5664.39209 112.087433 10064.900391 113.107498 28110.107422 115.053993 5251.229004 116.070824 18341.900391 116.107193 1877963.25 117.057289 9916.011719 118.068947 138223.65625 118.08638 126458.242188 126.091209 16430.316406 129.10228 158553.5 130.049667 6435.944824 130.065659 14262.302734 130.086243 952323.3125 132.080734 1741370.875 132.100876 11072.619141 139.895569 4498.853027 140.143738 20163.574219 141.102081 271818.125 141.111267 4215.751465 142.064758 7218.084961 144.046844 5889.476562 144.080704 151828.578125 144.100677 22985.005859 146.041824 8254.523438 146.046524 13733.99707 146.050613 9582.78125 146.059891 694931.5625 155.11792 8702.737305 157.096619 32427.216797 169.09726 37187.675781 170.059631 39965.585938 175.10762 161261.375 183.148819 20506.130859 184.096619 8824.243164 184.133011 34014.21875 186.148834 11976.15332 187.107544 332959.5 188.035553 15071.719727 188.070404 1882171.625 197.150497 9951.832031 197.164627 647338.3125 198.111877 6791.446289 198.148758 58977.3125 201.122864 46922.050781 202.106567 8248.829102 215.139832 5251.790039 215.154388 58477.925781 215.175507 93705.429688 217.154739 9650.923828 243.150864 13688.089844 243.169998 636015.8125 244.133316 34082.273438 244.153564 32909.359375 261.12384 54904.515625 261.158417 487348.6875 261.18158 2435107.0 261.237427 16298.842773 261.25412 6814.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016348036 PEPMASS=261.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-9(11(15)16)5-3-4-6-13/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=FJJFHFLTEJDCHP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348036 SCANS=5009 56.050411 12155.557617 65.204361 6084.462402 66.533852 7448.625 84.071083 9672.264648 84.081383 2333312.0 85.065529 25874.162109 86.096992 161008.1875 92.547997 8552.926758 92.553093 13679.413086 96.081902 8287.794922 98.096939 30065.402344 102.091667 17020.533203 110.096893 10570.495117 112.076103 48715.035156 112.112343 10100.03125 114.092377 6440.388184 128.070847 44819.875 129.227859 6484.709473 130.078537 15284.72168 130.086243 946352.9375 132.101791 42094.230469 136.288391 6395.194336 142.086197 62866.882812 146.10466 16480.076172 147.112595 55165.449219 152.143326 50673.0 154.146103 13417.216797 154.158859 298097.5625 156.101517 8013.317871 169.170441 7148.52832 170.153687 49723.34375 171.18544 15372.947266 197.150314 7136.617676 197.164703 507728.5 198.111542 26520.654297 198.148712 3802318.0 198.187332 26886.154297 215.153809 15611.244141 215.175201 655418.6875 215.196426 18710.029297 216.15802 8024.722168 225.160583 11986.266602 243.170029 234325.1875 243.194733 10913.912109 244.154022 1152303.625 261.180511 3128055.25 261.237976 20870.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016348037 PEPMASS=283.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-9(11(15)16)5-3-4-6-13/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=FJJFHFLTEJDCHP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348037 SCANS=5010 52.632141 2282.853271 58.109631 2270.197021 66.581146 2585.428955 68.135017 2336.907471 70.789352 3733.556152 92.549721 13713.875977 92.556107 5544.349609 96.963943 2684.711426 101.016808 2476.669678 147.002686 6151.081055 150.052643 21461.232422 151.084152 35220.210938 152.068115 125156.945312 154.083694 73788.648438 169.094574 489276.96875 176.140427 5921.330078 193.167404 8246.838867 220.1306 119577.53125 220.152267 4695.6875 237.156906 82816.632812 242.115295 3025.704102 265.151886 207756.796875 265.18103 6509.61377 266.135956 62532.6875 283.096191 17605.458984 283.162415 2538562.25 283.227448 16461.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348038 PEPMASS=261.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-6-4-3-5-9(13)11(15)16/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=VWAAAXNWOMDXGB-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348038 SCANS=5011 50.280201 7846.624023 52.098358 5208.117188 54.034939 4848.312988 57.070831 7581.910645 57.466129 5322.791504 60.045158 11656.367188 62.71822 5249.060547 69.070641 11376.1875 70.065857 422529.71875 70.071564 8991.858398 73.029137 9895.949219 74.024307 20152.560547 74.699654 6881.492188 80.661713 6884.546875 82.035667 5702.749023 84.081444 14813.242188 84.323212 5610.157715 86.024307 26179.009766 86.096947 93506.679688 87.055946 45620.390625 88.039864 10682.611328 92.552353 19192.662109 96.08139 26157.583984 98.096809 61534.351562 99.055389 11002.265625 100.039711 224152.859375 100.046242 12402.070312 102.055359 7758.105957 112.087128 101158.78125 112.112427 24046.744141 114.05558 10481.988281 115.086807 6164.421387 115.739479 6551.260742 116.070808 490276.25 116.107147 145943.53125 118.050087 58490.550781 118.065773 18730.779297 118.086281 10457.330078 124.075706 9561.503906 127.086647 30487.976562 128.034241 55352.390625 128.070663 21337.992188 129.102005 13963.96582 130.051437 5924.32373 130.086243 350456.9375 132.080765 561871.8125 138.091324 98592.414062 138.127457 40092.199219 140.106659 51037.886719 140.142532 13841.476562 141.102097 28518.359375 142.04985 74004.5625 142.086212 368967.59375 144.04805 14458.0625 144.069016 11034.259766 144.080704 417221.1875 144.100235 11752.237305 145.061096 9680.673828 146.044662 1709763.625 146.059555 164146.421875 146.069534 7118.521973 146.117325 108899.21875 154.159027 9766.005859 155.117722 325976.1875 155.162323 21768.119141 156.10199 98512.1875 156.137924 6081.556152 157.13324 19923.859375 158.118118 9148.325195 159.076202 95545.664062 159.120728 16656.902344 160.060516 22129.449219 170.060181 10370.766602 170.117203 100137.210938 170.153854 58098.90625 172.133087 41761.203125 174.112457 153278.765625 175.107422 9554.066406 183.115494 16598.982422 183.149063 1664081.5 184.083817 13409.589844 184.096863 841044.4375 184.133011 1475901.375 187.107925 30525.166016 188.052704 9939.196289 188.07045 617680.9375 197.164963 51914.667969 198.093613 12452.642578 198.112381 425681.375 198.126602 7941.581543 198.148712 1244568.25 199.090027 15092.328125 200.164459 9916.90918 201.08493 23059.275391 201.123184 3449652.75 201.153809 11353.600586 201.163696 50789.136719 202.093369 15478.917969 202.107117 694359.375 211.143707 30829.646484 215.138733 803741.625 215.183243 74842.804688 216.123047 46892.503906 221.312897 6263.803223 229.154602 10561.030273 233.057419 6249.9375 233.077057 34780.386719 243.150635 13948.955078 243.169952 650683.0 244.114838 23340.273438 244.135727 35793.71875 244.154022 1120413.0 251.892227 6262.100586 261.071686 17902.660156 261.144196 1019618.625 261.180908 659145.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348039 PEPMASS=261.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-6-4-3-5-9(13)11(15)16/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=VWAAAXNWOMDXGB-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348039 SCANS=5012 56.050331 10547.191406 56.739891 3413.952393 57.07074 21838.927734 60.045189 5590.623535 65.293831 7319.217285 69.070602 33697.109375 70.065727 19926.572266 71.085983 4214.86084 72.081459 72340.648438 74.021011 3711.63208 74.024437 39428.859375 74.097198 7199.780762 84.081413 57227.683594 86.097183 6309.512207 88.039818 6179.624512 92.552628 17568.876953 98.09684 442813.03125 98.101768 5664.39209 112.087433 10064.900391 113.107498 28110.107422 115.053993 5251.229004 116.070824 18341.900391 116.107193 1877963.25 117.057289 9916.011719 118.068947 138223.65625 118.08638 126458.242188 126.091209 16430.316406 129.10228 158553.5 130.049667 6435.944824 130.065659 14262.302734 130.086243 952323.3125 132.080734 1741370.875 132.100876 11072.619141 139.895569 4498.853027 140.143738 20163.574219 141.102081 271818.125 141.111267 4215.751465 142.064758 7218.084961 144.046844 5889.476562 144.080704 151828.578125 144.100677 22985.005859 146.041824 8254.523438 146.046524 13733.99707 146.050613 9582.78125 146.059891 694931.5625 155.11792 8702.737305 157.096619 32427.216797 169.09726 37187.675781 170.059631 39965.585938 175.10762 161261.375 183.148819 20506.130859 184.096619 8824.243164 184.133011 34014.21875 186.148834 11976.15332 187.107544 332959.5 188.035553 15071.719727 188.070404 1882171.625 197.150497 9951.832031 197.164627 647338.3125 198.111877 6791.446289 198.148758 58977.3125 201.122864 46922.050781 202.106567 8248.829102 215.139832 5251.790039 215.154388 58477.925781 215.175507 93705.429688 217.154739 9650.923828 243.150864 13688.089844 243.169998 636015.8125 244.133316 34082.273438 244.153564 32909.359375 261.12384 54904.515625 261.158417 487348.6875 261.18158 2435107.0 261.237427 16298.842773 261.25412 6814.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016348040 PEPMASS=261.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-6-4-3-5-9(13)11(15)16/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=VWAAAXNWOMDXGB-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348040 SCANS=5013 56.050411 12155.557617 65.204361 6084.462402 66.533852 7448.625 84.071083 9672.264648 84.081383 2333312.0 85.065529 25874.162109 86.096992 161008.1875 92.547997 8552.926758 92.553093 13679.413086 96.081902 8287.794922 98.096939 30065.402344 102.091667 17020.533203 110.096893 10570.495117 112.076103 48715.035156 112.112343 10100.03125 114.092377 6440.388184 128.070847 44819.875 129.227859 6484.709473 130.078537 15284.72168 130.086243 946352.9375 132.101791 42094.230469 136.288391 6395.194336 142.086197 62866.882812 146.10466 16480.076172 147.112595 55165.449219 152.143326 50673.0 154.146103 13417.216797 154.158859 298097.5625 156.101517 8013.317871 169.170441 7148.52832 170.153687 49723.34375 171.18544 15372.947266 197.150314 7136.617676 197.164703 507728.5 198.111542 26520.654297 198.148712 3802318.0 198.187332 26886.154297 215.153809 15611.244141 215.175201 655418.6875 215.196426 18710.029297 216.15802 8024.722168 225.160583 11986.266602 243.170029 234325.1875 243.194733 10913.912109 244.154022 1152303.625 261.180511 3128055.25 261.237976 20870.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016348041 PEPMASS=283.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O4/c1-8(2)7-10(12(17)18)14-6-4-3-5-9(13)11(15)16/h8-10,14H,3-7,13H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=VWAAAXNWOMDXGB-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348041 SCANS=5014 52.632141 2282.853271 58.109631 2270.197021 66.581146 2585.428955 68.135017 2336.907471 70.789352 3733.556152 92.549721 13713.875977 92.556107 5544.349609 96.963943 2684.711426 101.016808 2476.669678 147.002686 6151.081055 150.052643 21461.232422 151.084152 35220.210938 152.068115 125156.945312 154.083694 73788.648438 169.094574 489276.96875 176.140427 5921.330078 193.167404 8246.838867 220.1306 119577.53125 220.152267 4695.6875 237.156906 82816.632812 242.115295 3025.704102 265.151886 207756.796875 265.18103 6509.61377 266.135956 62532.6875 283.096191 17605.458984 283.162415 2538562.25 283.227448 16461.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348042 PEPMASS=264.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4S/c1-7(2)6-9(11(15)16)12-8(10(13)14)4-5-17-3/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1 INCHIAUX=CMQDOLZWATVKSF-IENPIDJESA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348042 SCANS=5015 51.025631 44481.429688 54.52935 87568.710938 56.050331 140438.015625 61.011478 362677.125 67.762108 39727.042969 69.070572 423572.9375 71.646629 39264.671875 73.011368 373336.96875 75.026932 387554.59375 81.070358 147623.484375 85.01149 62970.507812 86.097 1528260.5 88.021896 83841.992188 88.039673 318862.71875 90.037979 231075.359375 91.021751 62355.363281 92.551353 85984.320312 101.096397 171498.671875 102.037613 1081083.375 102.055359 247208.578125 102.662804 46608.550781 107.085739 104217.007812 112.112587 137334.6875 114.055229 1182712.375 115.057877 491161.15625 116.02932 51663.234375 116.053497 48002.296875 116.070877 510682.59375 117.037102 206329.453125 117.073357 552232.25 121.799583 49894.441406 124.104317 56292.996094 124.11232 257040.796875 132.101669 471206.59375 133.031586 130197.109375 139.057419 72889.4375 141.06282 89569.804688 141.073181 1249034.75 141.084076 58031.445312 144.047775 125097.40625 148.042557 1401017.375 150.058624 90239.140625 158.02681 209590.140625 158.099701 10833133.0 158.119431 69383.539062 162.058304 210330.203125 166.094681 46776.164062 168.083878 190066.921875 170.117432 1072922.375 176.110565 83515.9375 184.133347 115032.875 186.077606 67188.648438 186.09462 2103947.0 200.11026 3079796.5 201.094208 1235973.125 204.065811 121072.65625 204.105133 16580063.0 214.089386 669696.875 218.065125 87019.882812 218.076996 258431.65625 218.085526 195102.046875 218.120712 34222556.0 218.155685 193489.328125 218.164597 242787.9375 232.09996 221003.390625 245.324417 50391.75 246.115433 151884.765625 247.296402 44527.203125 264.067719 95221.734375 264.126099 15145639.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348043 PEPMASS=264.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4S/c1-7(2)6-9(11(15)16)12-8(10(13)14)4-5-17-3/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1 INCHIAUX=CMQDOLZWATVKSF-IENPIDJESA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348043 SCANS=5016 52.508862 3225.355957 54.529518 4494.08252 56.050449 7258.408691 61.01144 27161.675781 64.272247 4013.243408 69.070587 32444.667969 73.007988 5293.941406 73.011223 27990.310547 75.026917 22063.060547 81.070343 7913.146973 86.091743 7226.743164 86.096947 122174.234375 88.039627 22713.679688 90.037781 16697.357422 92.549339 7967.878418 101.096603 10015.082031 102.037582 78630.554688 102.055237 24024.423828 107.085648 10214.457031 112.112328 7954.017578 114.055191 104761.140625 115.057877 33140.359375 116.052834 6196.861328 116.070831 41148.707031 117.037086 13864.505859 117.073547 49709.542969 117.796417 3968.08667 120.080978 13914.689453 124.112091 15643.802734 126.788528 4176.158691 132.101944 32688.794922 133.031769 9606.383789 139.057556 6248.15918 141.07309 75724.921875 144.047379 11148.026367 147.103699 5534.819336 148.042389 100527.84375 150.058212 5298.714355 158.027054 15409.352539 158.099609 810468.375 158.119461 6726.043945 162.058044 14600.741211 166.086273 5381.899902 168.083847 6167.267578 169.626907 4574.97168 170.117355 68007.015625 174.60939 5215.835449 176.109726 7412.458984 184.132721 6996.885742 186.077454 6912.577637 186.094437 155937.25 186.107025 4603.050293 200.110153 220823.1875 200.142578 11218.272461 201.094177 90600.1875 204.105057 1221455.125 214.089432 44713.660156 216.123154 5369.151855 218.064453 7269.353027 218.077011 20026.535156 218.085541 15994.567383 218.120636 2716586.0 218.150772 148891.09375 218.880203 4928.405762 232.099548 24717.828125 246.115128 14428.680664 264.06781 5878.79248 264.125946 1126881.125 264.151733 34610.652344 264.187134 6584.347656 264.199829 9114.799805 264.233002 10215.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016348044 PEPMASS=264.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4S/c1-7(2)6-9(11(15)16)12-8(10(13)14)4-5-17-3/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1 INCHIAUX=CMQDOLZWATVKSF-IENPIDJESA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348044 SCANS=5017 54.52935 23020.240234 55.85257 10378.799805 56.050362 39963.261719 59.974709 12381.763672 60.045158 17524.382812 61.00864 13142.40332 61.011398 203406.046875 64.729103 13452.742188 69.235573 11534.033203 71.086304 113372.554688 75.026863 31171.994141 79.600693 10218.083008 85.028923 13653.105469 86.09697 215509.40625 87.026863 124814.0625 88.039879 565159.3125 89.042542 60878.488281 90.977348 11226.226562 92.552834 42639.695312 98.096863 200837.890625 104.053238 352925.53125 105.037132 48959.4375 105.630966 10739.746094 114.055313 97793.945312 124.11216 455004.21875 133.031754 2755131.0 144.084961 14295.452148 144.101852 477973.5 162.058319 113291.171875 163.103287 12527.043945 170.117386 1781883.75 172.11525 1714680.25 190.125717 28068.394531 194.020844 13708.93457 196.017822 49381.460938 216.122452 35604.816406 218.039322 17875.705078 218.064758 32262.847656 218.076813 104251.90625 218.085709 75971.164062 218.120712 12445866.0 218.155853 67969.492188 218.164597 82543.039062 218.189575 19102.0 246.985184 15075.155273 251.564301 12574.541992 264.12619 2709644.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348045 PEPMASS=247.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-8(10(14)15)4-3-5-12/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=FNVWSNUYDCKJTJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348045 SCANS=5018 50.701759 2360.168213 53.757629 2152.437744 58.992729 2717.731201 60.05645 2673.690918 60.567749 2301.986572 61.79044 3398.359131 62.902431 2667.249512 62.979969 2333.416016 70.057953 4280.066406 70.06588 739874.9375 72.081528 4052.987549 75.847748 2691.169678 76.166977 2513.009766 86.097023 33956.570312 88.046944 2420.425049 92.553017 21484.226562 96.081596 5991.493164 116.053596 13865.724609 116.070824 1975802.0 121.291512 3649.80835 124.087013 109460.25 125.105263 6501.645996 127.086708 14911.624023 128.070633 67281.25 132.080795 5981.407227 132.101685 36874.078125 138.127655 30476.998047 140.143478 4077.946045 142.08606 23155.736328 144.080048 4301.57373 144.992889 22337.865234 153.939316 3113.259277 155.154327 7009.920898 156.138077 32252.882812 165.113159 5393.635742 168.915848 2957.559814 183.116241 4633.880371 183.149109 1036293.9375 184.040253 3388.16748 184.099625 12914.913086 184.133087 2084803.5 188.091431 5312.851562 190.051788 5002.066895 201.159088 35149.320312 203.136063 3779.897705 206.11676 3634.819092 206.138916 3814.351562 229.154434 343189.8125 229.178055 7121.404785 230.138412 902748.8125 245.144928 9320.46582 247.108978 55707.066406 247.140869 60280.957031 247.16478 1053955.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348046 PEPMASS=247.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-8(10(14)15)4-3-5-12/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=FNVWSNUYDCKJTJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348046 SCANS=5019 50.28019 30711.921875 58.46225 12400.464844 60.04517 27030.3125 66.025482 10660.182617 69.070923 16794.648438 70.065964 37469.851562 71.824806 10781.323242 72.045288 30295.255859 73.029167 49851.914062 76.040031 22119.785156 79.585129 11822.238281 84.081429 16118.569336 86.024246 297217.375 86.097023 258288.90625 87.055893 264530.53125 88.040031 26680.955078 92.553749 30646.630859 96.044853 17931.460938 96.081322 86202.070312 98.096893 162435.890625 99.055763 54673.625 100.039787 135467.421875 102.055099 14702.931641 104.034637 56811.253906 112.112106 64236.777344 114.055527 14314.540039 114.091621 16624.021484 116.034103 18344.138672 116.070877 82097.90625 120.63678 13679.620117 124.076012 57461.703125 124.087059 350213.6875 125.004333 14142.117188 128.034317 173973.328125 130.12326 14128.787109 132.029144 3365290.75 132.080887 16254.181641 132.101959 38683.359375 138.091278 213513.46875 140.106888 246290.234375 141.103592 13407.749023 142.049835 224714.78125 142.077713 20729.25 142.086212 1033711.8125 144.993362 13711.359375 145.060898 204845.5625 146.044373 13049.608398 155.117798 1294258.375 156.101822 418186.625 157.13356 101021.476562 158.117706 52750.285156 160.096573 45140.734375 166.085861 20073.785156 173.127869 19515.953125 176.869171 12348.064453 177.510513 12466.609375 182.188705 14401.428711 183.11293 35552.441406 183.149567 89222.3125 184.096695 3479656.25 184.130997 141553.0 188.091614 1665504.625 201.084518 86393.078125 201.12323 14440284.0 201.16272 103296.921875 202.107147 194475.75 229.154816 17151.0 230.101746 83729.328125 230.137405 62329.859375 245.145203 18907.662109 247.128601 2541937.0 247.167908 60419.871094 249.132721 14660.561523 END IONS BEGIN IONS TITLE=CCMSLIB00016348047 PEPMASS=247.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-8(10(14)15)4-3-5-12/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=FNVWSNUYDCKJTJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:17 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348047 SCANS=5020 50.550919 1976.859009 51.59523 1810.522705 52.225731 1924.707031 52.398609 1637.518555 54.09848 1976.128784 55.083679 1669.694946 55.999001 1657.629028 58.864571 1673.477783 59.061081 2371.38623 59.680328 1729.089844 73.110703 2019.046265 80.628273 1822.743042 83.061096 11247.396484 92.548828 1903.462769 92.553993 3056.510742 107.06076 13103.886719 124.046509 2367.154053 124.068031 11463.697266 124.072289 11987.606445 124.087013 2074271.75 124.110924 3489.557617 124.122627 3676.397949 132.080826 8044.762207 144.080093 3609.988037 148.086761 86733.296875 165.09967 3683.309814 165.113358 70830.523438 165.126694 4954.974609 189.113129 42390.007812 202.310593 2212.851807 206.139847 54298.804688 230.140564 7381.465332 245.145615 8277.285156 247.166153 97568.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348048 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-8(10(14)15)4-3-5-12/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=FNVWSNUYDCKJTJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348048 SCANS=5021 52.726799 2460.799316 53.268311 2205.127197 59.061298 6975.341309 60.251621 1994.288086 60.710018 2446.723145 66.03479 4315.032715 68.037903 4521.644531 83.061043 34290.910156 92.553261 7960.350586 94.848351 2917.044189 102.091507 4708.53418 107.06073 37473.933594 123.419601 4373.081055 124.046593 6213.675293 124.057137 7841.416992 124.068024 34658.277344 124.087082 5674979.0 124.101784 26680.144531 124.10611 35202.941406 124.122269 8131.249512 124.75959 4225.552246 132.08046 6780.271484 133.032059 6736.09668 144.08049 4990.495117 148.069427 3669.975586 148.086838 282404.96875 165.113373 199276.0 183.149246 3575.524902 189.113434 137050.421875 189.283203 2869.156006 206.122101 8637.954102 206.139832 160723.90625 206.159821 6500.576172 229.153839 3628.793213 230.139755 25577.773438 245.145264 7092.037598 247.166275 257326.640625 247.221863 3955.722168 END IONS BEGIN IONS TITLE=CCMSLIB00016348049 PEPMASS=269.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCN)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-8(10(14)15)4-3-5-12/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=FNVWSNUYDCKJTJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348049 SCANS=5022 52.27372 2816.838379 54.061649 2325.705811 57.474548 2555.462402 90.977173 164931.171875 91.98053 44015.003906 92.551483 13390.317383 116.070251 3352.310303 124.663078 3201.804688 134.018692 32416.910156 137.068588 48098.261719 138.05246 163843.671875 138.063339 6495.399902 154.083557 33131.054688 155.078934 169060.03125 158.951141 5546.049316 158.963928 71560.460938 159.967148 35999.757812 160.033447 4498.526367 162.125015 5590.275879 189.136139 5622.433105 206.114944 45266.140625 209.08876 4156.102539 217.984314 3475.884277 218.911942 3550.451172 223.141937 10586.608398 227.954056 4411.505371 251.13623 529871.1875 252.120178 92184.789062 267.128662 4252.541016 269.086945 4853.571777 269.14679 863526.9375 282.573944 3891.73877 END IONS BEGIN IONS TITLE=CCMSLIB00016348050 PEPMASS=247.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-5-3-4-8(12)10(14)15/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=SEQHZEXHOUTJQZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348050 SCANS=5023 50.701759 2360.168213 53.757629 2152.437744 58.992729 2717.731201 60.05645 2673.690918 60.567749 2301.986572 61.79044 3398.359131 62.902431 2667.249512 62.979969 2333.416016 70.057953 4280.066406 70.06588 739874.9375 72.081528 4052.987549 75.847748 2691.169678 76.166977 2513.009766 86.097023 33956.570312 88.046944 2420.425049 92.553017 21484.226562 96.081596 5991.493164 116.053596 13865.724609 116.070824 1975802.0 121.291512 3649.80835 124.087013 109460.25 125.105263 6501.645996 127.086708 14911.624023 128.070633 67281.25 132.080795 5981.407227 132.101685 36874.078125 138.127655 30476.998047 140.143478 4077.946045 142.08606 23155.736328 144.080048 4301.57373 144.992889 22337.865234 153.939316 3113.259277 155.154327 7009.920898 156.138077 32252.882812 165.113159 5393.635742 168.915848 2957.559814 183.116241 4633.880371 183.149109 1036293.9375 184.040253 3388.16748 184.099625 12914.913086 184.133087 2084803.5 188.091431 5312.851562 190.051788 5002.066895 201.159088 35149.320312 203.136063 3779.897705 206.11676 3634.819092 206.138916 3814.351562 229.154434 343189.8125 229.178055 7121.404785 230.138412 902748.8125 245.144928 9320.46582 247.108978 55707.066406 247.140869 60280.957031 247.16478 1053955.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348051 PEPMASS=247.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-5-3-4-8(12)10(14)15/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=SEQHZEXHOUTJQZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348051 SCANS=5024 50.28019 30711.921875 58.46225 12400.464844 60.04517 27030.3125 66.025482 10660.182617 69.070923 16794.648438 70.065964 37469.851562 71.824806 10781.323242 72.045288 30295.255859 73.029167 49851.914062 76.040031 22119.785156 79.585129 11822.238281 84.081429 16118.569336 86.024246 297217.375 86.097023 258288.90625 87.055893 264530.53125 88.040031 26680.955078 92.553749 30646.630859 96.044853 17931.460938 96.081322 86202.070312 98.096893 162435.890625 99.055763 54673.625 100.039787 135467.421875 102.055099 14702.931641 104.034637 56811.253906 112.112106 64236.777344 114.055527 14314.540039 114.091621 16624.021484 116.034103 18344.138672 116.070877 82097.90625 120.63678 13679.620117 124.076012 57461.703125 124.087059 350213.6875 125.004333 14142.117188 128.034317 173973.328125 130.12326 14128.787109 132.029144 3365290.75 132.080887 16254.181641 132.101959 38683.359375 138.091278 213513.46875 140.106888 246290.234375 141.103592 13407.749023 142.049835 224714.78125 142.077713 20729.25 142.086212 1033711.8125 144.993362 13711.359375 145.060898 204845.5625 146.044373 13049.608398 155.117798 1294258.375 156.101822 418186.625 157.13356 101021.476562 158.117706 52750.285156 160.096573 45140.734375 166.085861 20073.785156 173.127869 19515.953125 176.869171 12348.064453 177.510513 12466.609375 182.188705 14401.428711 183.11293 35552.441406 183.149567 89222.3125 184.096695 3479656.25 184.130997 141553.0 188.091614 1665504.625 201.084518 86393.078125 201.12323 14440284.0 201.16272 103296.921875 202.107147 194475.75 229.154816 17151.0 230.101746 83729.328125 230.137405 62329.859375 245.145203 18907.662109 247.128601 2541937.0 247.167908 60419.871094 249.132721 14660.561523 END IONS BEGIN IONS TITLE=CCMSLIB00016348052 PEPMASS=247.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-5-3-4-8(12)10(14)15/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=SEQHZEXHOUTJQZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:17 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348052 SCANS=5025 50.550919 1976.859009 51.59523 1810.522705 52.225731 1924.707031 52.398609 1637.518555 54.09848 1976.128784 55.083679 1669.694946 55.999001 1657.629028 58.864571 1673.477783 59.061081 2371.38623 59.680328 1729.089844 73.110703 2019.046265 80.628273 1822.743042 83.061096 11247.396484 92.548828 1903.462769 92.553993 3056.510742 107.06076 13103.886719 124.046509 2367.154053 124.068031 11463.697266 124.072289 11987.606445 124.087013 2074271.75 124.110924 3489.557617 124.122627 3676.397949 132.080826 8044.762207 144.080093 3609.988037 148.086761 86733.296875 165.09967 3683.309814 165.113358 70830.523438 165.126694 4954.974609 189.113129 42390.007812 202.310593 2212.851807 206.139847 54298.804688 230.140564 7381.465332 245.145615 8277.285156 247.166153 97568.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348053 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-5-3-4-8(12)10(14)15/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=SEQHZEXHOUTJQZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348053 SCANS=5026 52.726799 2460.799316 53.268311 2205.127197 59.061298 6975.341309 60.251621 1994.288086 60.710018 2446.723145 66.03479 4315.032715 68.037903 4521.644531 83.061043 34290.910156 92.553261 7960.350586 94.848351 2917.044189 102.091507 4708.53418 107.06073 37473.933594 123.419601 4373.081055 124.046593 6213.675293 124.057137 7841.416992 124.068024 34658.277344 124.087082 5674979.0 124.101784 26680.144531 124.10611 35202.941406 124.122269 8131.249512 124.75959 4225.552246 132.08046 6780.271484 133.032059 6736.09668 144.08049 4990.495117 148.069427 3669.975586 148.086838 282404.96875 165.113373 199276.0 183.149246 3575.524902 189.113434 137050.421875 189.283203 2869.156006 206.122101 8637.954102 206.139832 160723.90625 206.159821 6500.576172 229.153839 3628.793213 230.139755 25577.773438 245.145264 7092.037598 247.166275 257326.640625 247.221863 3955.722168 END IONS BEGIN IONS TITLE=CCMSLIB00016348054 PEPMASS=269.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(2)6-9(11(16)17)13-5-3-4-8(12)10(14)15/h7-9,13H,3-6,12H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=SEQHZEXHOUTJQZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348054 SCANS=5027 52.27372 2816.838379 54.061649 2325.705811 57.474548 2555.462402 90.977173 164931.171875 91.98053 44015.003906 92.551483 13390.317383 116.070251 3352.310303 124.663078 3201.804688 134.018692 32416.910156 137.068588 48098.261719 138.05246 163843.671875 138.063339 6495.399902 154.083557 33131.054688 155.078934 169060.03125 158.951141 5546.049316 158.963928 71560.460938 159.967148 35999.757812 160.033447 4498.526367 162.125015 5590.275879 189.136139 5622.433105 206.114944 45266.140625 209.08876 4156.102539 217.984314 3475.884277 218.911942 3550.451172 223.141937 10586.608398 227.954056 4411.505371 251.13623 529871.1875 252.120178 92184.789062 267.128662 4252.541016 269.086945 4853.571777 269.14679 863526.9375 282.573944 3891.73877 END IONS BEGIN IONS TITLE=CCMSLIB00016348055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-10(2)8-12(14(17)18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=ZARUZNUDIFOXFQ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348055 SCANS=5028 58.536331 26822.771484 69.070602 14710.148438 77.039581 12480.161133 77.781853 11966.344727 86.097023 288611.375 92.552849 30897.619141 103.054558 92709.507812 105.070221 759628.9375 107.049309 63788.417969 117.070107 14023.193359 118.065163 13071.294922 119.073067 227055.140625 120.072357 27200.300781 120.080994 502865.46875 121.065117 35383.902344 129.069534 17408.9375 131.049072 186766.96875 132.07077 21771.558594 132.080795 566329.375 132.089005 9147.107422 132.10173 43960.992188 135.646286 14017.224609 146.096481 102835.054688 149.059662 40556.804688 173.932358 12015.319336 178.071259 25175.996094 178.086166 319143.0625 188.108521 20216.830078 188.143265 3984169.5 204.510422 15500.072266 206.153702 150312.84375 232.07222 13950.728516 234.072052 17785.833984 234.099442 78497.492188 234.148636 12858635.0 234.186478 62695.289062 234.1978 84569.210938 280.153931 2103249.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-10(2)8-12(14(17)18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=ZARUZNUDIFOXFQ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348056 SCANS=5029 58.53619 20779.580078 69.070709 10627.501953 70.037498 3019.318359 74.047577 2852.517822 76.022003 3214.660889 77.039436 5768.674805 79.055023 11482.191406 84.081451 11957.880859 86.097 278890.03125 86.101059 4928.397461 88.03994 3073.19165 91.054588 19655.773438 92.553902 4090.243164 103.05455 95659.664062 105.070221 693519.625 107.0494 71966.1875 117.06987 11236.585938 118.065353 6881.441895 119.073158 187750.84375 119.082207 4655.28418 120.080948 460129.5 121.065269 27356.050781 128.062347 4544.217285 129.069626 17929.582031 130.064789 7562.348633 130.317368 3480.876221 131.038834 5713.213379 131.049103 192199.03125 131.059464 3684.889648 132.029114 8129.410645 132.080734 495399.6875 132.091232 7235.074219 132.10141 37893.953125 133.064468 9164.339844 137.059097 6643.510254 144.101364 5142.283203 146.096283 82031.78125 149.059784 43241.144531 150.090897 6093.532227 150.10289 4152.222168 159.11618 7414.620117 171.116089 7567.91748 178.073471 4099.115234 178.086136 234545.734375 188.108521 24769.683594 188.143234 3389283.0 188.171478 14346.862305 188.178619 22617.064453 188.188766 8991.938477 192.101837 13672.845703 206.153641 118189.320312 216.137329 5541.543457 234.04335 8160.965332 234.071274 14013.763672 234.085358 22755.001953 234.099945 69987.578125 234.110031 66732.179688 234.148651 10047022.0 234.187347 29059.675781 234.197891 68192.632812 234.211853 23373.662109 234.240234 12210.548828 280.153961 1894209.0 280.235382 6261.98877 END IONS BEGIN IONS TITLE=CCMSLIB00016348057 PEPMASS=302.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-10(2)8-12(14(17)18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=ZARUZNUDIFOXFQ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348057 SCANS=5030 51.716751 2610.662842 57.54937 2908.912842 60.648769 3043.105713 68.678047 2690.928711 71.439087 2901.759277 75.533157 8161.189453 92.548576 7443.521484 92.554443 7904.293945 142.062271 5010.664551 151.017609 3312.605225 154.083878 44719.066406 162.049973 257078.0 163.053574 236740.109375 176.066101 4955.131348 177.049454 9414.541992 186.052872 3237.589844 188.067886 88474.546875 188.083344 6278.37793 206.36351 4082.47168 212.140717 13903.664062 219.070892 4089.054688 220.073654 5262.152832 230.150131 3388.445312 234.071365 6421.064453 256.052246 10264.482422 256.109619 3345.301025 256.130341 156423.46875 256.157684 5831.562988 264.082245 20736.216797 302.135864 1958045.25 302.206757 13815.829102 END IONS BEGIN IONS TITLE=CCMSLIB00016348058 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C11H19NO4/c1-7(2)6-9(11(15)16)12-5-3-4-8(12)10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=BTIVWJQHUYUKBF-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348058 SCANS=5031 53.5317 2924.685791 57.536331 3373.197266 59.12553 2896.465576 62.16246 2900.493896 62.98243 5675.243652 66.093742 2730.399414 69.070763 3641.38208 70.065773 29027.541016 71.982857 9733.199219 90.038048 3649.319824 90.977242 6823.358398 92.550751 5633.783203 92.981247 5457.576172 96.081619 13869.667969 100.075882 7021.025391 101.314087 3385.477051 109.999023 3210.21875 114.091316 3321.045654 124.112717 4116.040039 128.070602 183408.546875 128.080322 5481.085938 130.696594 3256.600586 137.773651 3555.706543 138.127548 58640.058594 142.086136 35901.585938 156.138168 72337.507812 159.050781 6357.544434 162.050049 77410.515625 184.098907 33596.664062 184.105927 27814.404297 184.133102 5606345.0 184.159561 32826.933594 184.167328 38248.558594 184.177216 14792.757812 184.196823 6911.063477 191.076233 15472.679688 203.093628 15420.236328 230.138397 1643141.375 230.185547 11695.462891 230.211853 6111.376465 230.247421 5708.683105 END IONS BEGIN IONS TITLE=CCMSLIB00016348059 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C11H19NO4/c1-7(2)6-9(11(15)16)12-5-3-4-8(12)10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=BTIVWJQHUYUKBF-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348059 SCANS=5032 51.304062 2029.508301 52.24403 1666.804932 52.39819 1700.046143 57.070911 1512.060913 70.065826 4182.797852 76.993858 1607.256104 78.827713 1606.976685 80.620819 1656.398071 81.034081 2286.162354 86.097023 1975.855103 90.037659 3043.956787 92.54892 2230.899658 92.553864 4370.826172 96.081367 2267.949707 104.053017 2262.388672 118.032516 1991.823975 118.065338 4055.706055 128.070648 30846.802734 130.064926 2430.842773 137.931442 1902.813965 138.128036 10915.618164 142.085983 5402.561035 144.080887 3702.63916 145.083054 2811.392822 146.099701 3111.093994 149.133026 1975.683594 153.050323 2177.125244 156.138184 19389.248047 162.050507 2623.801025 170.059845 4187.026855 184.133072 852419.25 184.205963 7166.807617 195.10202 2198.459961 195.137711 3674.156982 198.221481 4909.548828 199.494751 2157.328125 202.162033 2799.233887 212.237488 2427.483887 213.112198 3468.061279 230.138367 274315.125 230.155502 11391.858398 230.211182 22289.853516 230.246964 18994.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016348060 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C11H19NO4/c1-7(2)6-9(11(15)16)12-5-3-4-8(12)10(13)14/h7-9H,3-6H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=BTIVWJQHUYUKBF-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348060 SCANS=5033 56.338459 1430.945435 70.06591 3310.141846 81.034103 3680.284912 81.107788 1768.962036 81.990463 1643.721558 90.03759 2801.860596 92.550346 3938.512451 100.112488 2800.775146 102.476669 1752.365356 106.368134 1774.486206 118.065323 5272.132812 122.541519 1987.823608 127.795151 1893.249023 128.070511 15235.273438 129.725601 1889.765015 137.17598 1817.928223 138.127579 4329.833008 142.085922 3140.356201 144.080688 3292.005371 145.084122 4659.85791 156.137741 7242.492676 170.060257 2510.343018 177.127869 2201.377686 178.145172 1748.431641 184.098877 3163.930176 184.133026 455833.59375 184.205322 9130.334961 195.100937 3160.97583 195.136887 4147.437988 198.22171 3613.976562 202.162277 2745.758057 213.111389 3994.101074 230.114273 2929.921387 230.138199 144076.90625 230.156052 7181.164551 230.210449 16042.557617 230.247452 21093.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016348061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(2)3-6(8(12)13)10-7(4-11)9(14)15/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=UESSGJXDTJENCK-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348061 SCANS=5034 53.283112 2023.546021 57.473419 1858.85022 60.045368 9492.717773 72.045189 20041.146484 86.060707 3011.198486 86.096947 10473.935547 87.278801 2030.284302 88.035233 1581.793335 88.039864 74926.671875 88.045311 3550.096924 92.552582 5027.325195 96.124542 2290.081055 100.039742 9581.674805 100.112396 7095.768066 102.36647 2078.867676 104.053253 5696.050781 105.070297 7237.924316 118.043663 1269.608765 118.050056 72765.257812 128.107056 317213.21875 132.065872 3976.753662 132.08049 2267.391846 133.031647 16907.576172 143.902908 2064.851318 144.101974 8648.245117 146.04454 3191.177246 146.117294 30540.246094 150.058395 8549.533203 156.101807 31744.005859 174.054321 3528.701172 174.080688 15865.835938 174.087433 7980.743164 174.112396 2127628.0 174.137573 11714.269531 174.143463 15227.905273 189.362579 2490.792236 202.107239 22230.195312 209.317703 2199.791504 220.094513 3374.857178 220.117462 251946.25 220.135132 23495.001953 220.165482 2125.690674 220.205688 73897.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016348062 PEPMASS=242.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(2)3-6(8(12)13)10-7(4-11)9(14)15/h5-7,10-11H,3-4H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=UESSGJXDTJENCK-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348062 SCANS=5035 50.793591 1411.866455 64.830406 2009.197754 83.060699 1881.831421 90.981529 1520.735596 92.552902 2806.060303 93.299843 1780.361816 95.060608 2505.406982 97.211189 1798.682617 121.064796 3344.181641 128.031738 7023.492676 136.111282 3780.610107 152.118179 19210.974609 163.516846 1965.289185 177.979172 3128.407471 184.096619 3712.183838 196.0923 13601.067383 196.110382 8998.683594 196.205704 5499.101562 209.72403 1805.633301 212.088898 7580.372559 224.089569 6611.915527 242.09938 379126.84375 242.151642 6786.80957 242.172897 2342.486572 242.208817 8987.167969 242.247589 8804.84668 242.283737 40254.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016348063 PEPMASS=234.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C10H19NO5/c1-5(2)4-7(9(13)14)11-8(6(3)12)10(15)16/h5-8,11-12H,4H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=MJKJCNNVOBAGGY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348063 SCANS=5036 52.275921 2548.616943 52.924419 2287.799805 53.85511 2793.027344 55.966461 2166.12793 56.05043 7792.006836 56.92025 2443.696533 59.250118 2656.843994 60.045212 18752.5 60.813999 2334.697754 62.982552 5178.967285 69.070778 3246.033447 70.029701 3756.279541 71.766998 2639.903564 72.045097 36720.402344 80.867828 2777.054443 81.938469 2692.148438 84.081383 3688.448486 85.093613 4258.399414 85.101669 3639.519043 86.060867 5369.209961 86.096992 35494.375 87.100471 4111.624512 88.035538 2748.934814 88.039833 144190.5 88.045273 6956.367188 90.03775 86872.789062 90.042137 2017.762207 90.055527 3829.111084 92.548866 7105.903809 92.554848 5809.925293 96.081261 4443.837402 100.022133 14080.842773 100.03952 8041.249512 100.112427 10633.665039 101.029953 2998.131836 102.037537 9391.073242 102.055252 12180.998047 104.03344 6767.289551 104.053284 16679.669922 105.070213 6128.485352 110.09671 7075.015625 112.112259 6538.229492 114.055367 14799.551758 116.052696 4960.393555 118.032402 46148.597656 118.041489 5547.27002 118.049957 56887.644531 120.987289 47697.371094 128.107025 650412.1875 132.048141 58641.699219 132.065414 117345.171875 132.075638 6008.850586 133.031738 56420.449219 138.090973 5617.813477 140.106613 26211.029297 140.143143 13477.15918 142.122604 9998.65332 143.068558 10501.541992 144.10199 19246.904297 146.117462 4078.110596 147.039139 5390.244141 150.03891 6351.445801 150.058243 236998.09375 156.101639 32404.779297 158.100159 14631.547852 159.102844 8216.630859 160.060303 8344.276367 160.095459 116079.335938 160.106049 5971.803711 160.132797 36737.117188 170.101715 4839.888184 170.117264 15530.773438 172.993805 3981.519531 174.045761 3534.849121 174.072083 7540.492676 174.081009 26660.691406 174.08725 17240.296875 174.112335 3508481.25 174.137283 23295.076172 174.143585 24992.869141 174.152481 8147.692871 174.161026 4698.388672 175.033875 5926.703613 184.09726 5162.603027 186.094864 19581.347656 186.148071 3830.956543 187.097931 6480.663086 188.090118 210036.109375 188.110413 26312.757812 188.127838 722011.25 188.145096 31110.865234 193.044586 288379.8125 193.062836 5482.566406 206.100433 60509.207031 206.119217 3584.958008 216.104691 5712.944824 216.122787 52083.167969 234.094971 21794.462891 234.133102 667714.3125 234.151291 50973.257812 234.17598 4262.742676 234.181717 3885.056396 234.221268 38693.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016348064 PEPMASS=234.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C10H19NO5/c1-5(2)4-7(9(13)14)11-8(6(3)12)10(15)16/h5-8,11-12H,4H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=MJKJCNNVOBAGGY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348064 SCANS=5037 58.517059 5202.741699 62.98259 49301.925781 64.085541 2536.794434 65.541229 2496.405273 84.252647 2610.330078 84.800262 2472.04126 90.977112 3240.305664 91.621246 3000.595703 92.549881 6587.371582 102.055153 20950.097656 116.992912 19003.8125 117.98793 7742.774414 118.971512 4041.203125 120.003357 891815.375 120.021027 4381.603027 122.007423 6397.028809 124.112091 5478.29248 133.094269 3082.793457 142.122574 105346.53125 142.132965 6461.657715 144.101959 43339.042969 153.202301 3345.567383 159.038788 20290.943359 160.047684 5018.568359 161.05394 5443.601074 164.02916 20000.564453 166.033737 26124.390625 166.083817 12932.353516 170.11734 16845.472656 172.070526 8569.310547 174.050018 5216.879395 176.06575 48281.914062 188.047852 4320.918457 188.065659 223846.796875 188.082947 4704.327637 188.091385 5086.472168 188.127975 382293.6875 190.081192 10727.821289 193.044815 5772.310547 198.11351 6972.887207 201.865921 3512.297363 206.075668 8164.069824 216.061035 8624.863281 216.123383 18504.900391 234.022034 15391.90918 234.07103 2471722.0 234.108978 5725.027832 234.133514 90812.484375 234.190582 6837.692871 234.21817 3435.352051 END IONS BEGIN IONS TITLE=CCMSLIB00016348065 PEPMASS=234.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C10H19NO5/c1-5(2)4-7(9(13)14)11-8(6(3)12)10(15)16/h5-8,11-12H,4H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=MJKJCNNVOBAGGY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348065 SCANS=5038 52.87558 1605.792236 55.04361 2102.380127 56.050381 4906.056152 68.050346 3066.215332 69.070793 6573.330078 74.060822 6957.991211 79.803787 1880.184692 81.070686 2825.508789 86.060631 15739.181641 86.097359 4440.084961 87.044701 2564.410156 88.039833 6703.706543 92.55056 4905.445312 98.097137 6994.248047 100.076111 3273.55957 102.055359 69009.5625 105.070396 10330.383789 114.055031 13524.119141 119.503601 2265.22168 120.003349 44845.859375 120.081123 3968.928467 124.112007 18007.849609 126.091423 6906.18457 126.128082 9960.492188 132.065445 8501.016602 132.081116 3329.679688 142.122589 359612.5625 144.090225 5534.929688 144.101822 151597.734375 144.113663 2253.104248 160.060455 7023.206055 160.133209 4471.385742 170.117355 66690.125 176.066452 4464.952148 178.122559 6217.040527 188.065842 10569.163086 188.091919 11686.833984 188.12796 1200007.375 198.11261 13285.364258 216.102905 3998.965332 216.122711 59128.09375 225.631577 2347.281982 234.04747 4733.922852 234.071152 109921.28125 234.132874 238690.125 234.183105 4450.027344 234.221359 28498.509766 239.298325 2299.506104 END IONS BEGIN IONS TITLE=CCMSLIB00016348066 PEPMASS=234.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C10H19NO5/c1-5(2)4-7(9(13)14)11-8(6(3)12)10(15)16/h5-8,11-12H,4H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=MJKJCNNVOBAGGY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348066 SCANS=5039 58.40992 1804.924316 58.517281 2759.716064 60.12624 1804.929932 62.98254 23678.195312 69.070702 2081.952148 69.137527 2119.961182 70.392982 1967.280884 74.060562 4369.64209 79.986038 1883.825562 84.081177 1998.468872 86.060417 4987.982422 86.096931 2479.092529 86.604393 1866.872925 87.441429 1949.749634 87.504257 2049.380615 92.536613 2478.114014 92.551727 5810.895996 102.055367 20685.353516 105.070183 11170.993164 114.055298 2639.006836 116.992798 8251.597656 117.987839 4909.354004 118.971992 2660.94751 120.003342 459100.03125 120.080963 4448.714844 124.113068 5037.166504 126.12796 2826.42627 132.065338 2544.350586 136.521713 2211.789307 142.112854 3230.046387 142.122528 131260.21875 144.101746 38822.523438 159.03894 11516.907227 160.095642 4044.501709 161.055222 3068.51709 166.084564 9840.966797 166.584961 2331.257568 170.117355 17983.701172 172.07106 4206.748535 176.065598 21673.720703 178.122025 3164.816406 188.047928 3345.990723 188.05217 1893.574707 188.065552 116357.46875 188.091965 12956.341797 188.127975 350036.375 188.142471 20026.828125 189.65506 2452.630127 190.080948 5183.950195 198.112335 5119.296387 206.076935 5693.481445 206.099396 2771.361816 213.957275 2491.302002 216.060455 4987.311035 216.104736 3277.420898 216.123245 12713.949219 233.994781 3198.193115 234.022095 10310.196289 234.070999 1235226.875 234.130417 50769.367188 234.150116 21480.744141 234.185074 4058.83667 234.221069 29470.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016348067 PEPMASS=256.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)O)C(=O)O INCHI=InChI=1S/C10H19NO5/c1-5(2)4-7(9(13)14)11-8(6(3)12)10(15)16/h5-8,11-12H,4H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=MJKJCNNVOBAGGY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348067 SCANS=5040 65.246391 1598.587402 70.065887 2626.828857 75.906837 1639.556763 84.082161 1814.395996 92.54892 2740.843262 92.554092 4616.745605 116.070847 2088.920898 121.065147 12520.258789 139.275055 2031.696533 142.009979 2059.549316 142.047684 3593.018066 150.156998 1828.60376 153.049652 1827.023438 166.082993 2122.520752 201.046432 2640.20459 210.109695 5034.054199 210.221741 5862.01416 212.089661 13786.776367 238.104996 5637.385742 256.024414 3836.574463 256.052826 172759.6875 256.114532 111097.601562 256.169708 7256.848145 256.203003 2544.473877 256.226196 15598.010742 256.263489 7416.216309 256.299225 58752.335938 274.063477 3125.149658 END IONS BEGIN IONS TITLE=CCMSLIB00016348068 PEPMASS=319.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-10(2)7-14(16(20)21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18-19H,7-8H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=YIZARVNPYQWBRP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348068 SCANS=5041 50.894081 1982.66272 86.024132 3834.895996 86.096558 2746.994629 91.054749 2826.475342 92.553123 4457.631836 101.373672 2515.939209 105.070129 13185.619141 116.942421 2463.912598 118.065277 18875.089844 120.080833 8471.848633 120.47187 2773.666748 130.065277 10461.588867 132.029099 35406.710938 132.080734 168024.921875 132.088776 2980.07666 142.065094 5854.17627 142.085464 2832.803955 144.080704 62082.183594 144.101532 7271.938477 146.059875 337523.4375 158.084 23446.787109 160.075104 7146.504395 165.192154 2608.880371 170.05983 17794.845703 177.050446 3438.5896 188.035278 7934.908203 188.070404 956618.625 188.143219 147112.359375 188.156326 2932.12085 189.146698 7042.551758 190.158905 3573.897705 200.087616 2801.448486 200.143051 4244.013184 216.137726 2909.051025 218.153336 7661.171387 227.153351 7308.304688 227.172852 3375.847656 228.156586 6003.639648 234.148468 278486.71875 235.151993 13278.554688 245.181442 68642.421875 246.07486 5034.023926 256.131714 12314.587891 262.161377 9602.619141 273.156036 63220.363281 273.177094 114918.164062 280.153595 27864.736328 290.154816 6267.85791 291.18692 14435.271484 302.137939 21659.667969 319.166504 55276.964844 319.181061 50321.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348069 PEPMASS=319.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-10(2)7-14(16(20)21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18-19H,7-8H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=YIZARVNPYQWBRP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348069 SCANS=5042 58.747681 8841.65918 67.079529 5904.359863 86.024277 50499.492188 86.096832 20481.162109 89.039864 10028.077148 91.054779 11950.505859 92.550468 26714.115234 97.891563 6449.90918 104.034767 10961.15332 115.054916 20018.683594 117.05732 16737.859375 117.070007 17357.107422 118.0653 254914.546875 118.071877 4349.240234 130.064865 73132.007812 130.072083 7109.065918 132.014069 12752.567383 132.02916 521844.5 132.060165 11875.81543 132.080795 2121184.5 132.08844 31823.21875 132.096848 10660.286133 132.101471 31620.390625 137.312759 6855.804199 142.065033 43921.246094 142.086151 33204.53125 143.072968 35496.070312 144.044586 33799.363281 144.080719 751577.375 144.092361 12666.967773 144.101807 63233.53125 146.059937 4057945.25 146.083527 26668.503906 148.096329 8106.987305 158.08374 197381.828125 159.090775 10710.826172 160.07579 45693.457031 160.397919 9144.960938 168.081223 11917.671875 170.047684 6489.80957 170.059845 246002.859375 188.02533 25433.632812 188.035202 84477.828125 188.04248 52383.300781 188.070496 10952180.0 188.098724 29704.691406 188.105927 70419.953125 193.130966 21174.134766 194.022034 89397.53125 200.143463 29118.808594 210.125931 11432.473633 212.14444 7533.236816 214.969238 7642.018066 227.154617 63105.902344 237.120804 62169.082031 256.102631 33153.53125 256.13269 117093.5 264.136597 30971.115234 273.159454 949898.75 292.131348 47202.949219 319.082184 11197.011719 319.165283 908390.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348070 PEPMASS=341.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O4/c1-10(2)7-14(16(20)21)19-15(17(22)23)8-11-9-18-13-6-4-3-5-12(11)13/h3-6,9-10,14-15,18-19H,7-8H2,1-2H3,(H,20,21)(H,22,23) INCHIAUX=YIZARVNPYQWBRP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348070 SCANS=5043 52.642849 3856.82666 56.733799 2974.238037 58.59874 3059.369141 60.971062 3229.925049 62.734081 3766.680176 65.957047 3023.288574 74.987556 3176.7229 85.285133 6152.42627 86.015053 3297.767578 92.550247 14354.234375 96.006241 20184.753906 99.073013 4920.319336 109.013077 3474.961426 110.021179 10423.029297 110.094048 16212.833008 122.094238 29214.324219 140.104507 8701.461914 148.073151 73463.695312 152.068176 10197.991211 154.083725 74320.484375 155.020523 3147.741699 162.049988 11440.381836 166.062164 7730.117676 166.08371 208214.6875 175.034729 4495.524414 181.073669 12433.192383 182.057449 587995.4375 188.070633 9775.369141 200.069611 4331.322266 210.052078 644077.75 210.073364 743732.125 217.610077 3197.097168 227.07869 337092.875 251.151443 66057.804688 279.145447 12946.822266 295.106567 5936.69043 295.141205 226624.40625 295.175537 5372.863281 340.98761 5435.455078 341.060547 22286.042969 341.079437 15452.586914 341.146576 3625670.25 341.232971 23244.494141 341.25882 11476.34082 END IONS BEGIN IONS TITLE=CCMSLIB00016348071 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-9(2)7-12(14(18)19)16-13(15(20)21)8-10-3-5-11(17)6-4-10/h3-6,9,12-13,16-17H,7-8H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VZJVVAGXHGEMDM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348071 SCANS=5044 52.058151 1558.671631 64.371193 2057.258301 82.420143 2017.222046 86.09684 8153.415039 90.977051 6599.273926 91.980652 2664.112061 92.551567 11121.691406 119.049294 6279.399902 120.263077 2268.694336 121.064857 11816.50293 123.044128 18711.175781 129.467056 2410.95752 132.102097 4063.102783 135.06781 16274.543945 136.075775 6478.216309 147.043671 11644.740234 148.075882 2814.983154 150.847137 2444.400635 158.963547 5184.510254 159.968246 4609.384766 165.054245 33112.433594 194.021912 2361.447266 194.081787 3358.25708 204.138138 43877.863281 234.120834 18779.990234 250.143356 190818.21875 257.119202 3352.98877 267.025574 2369.781738 267.058594 2671.356689 290.031036 2318.542969 296.148743 37266.375 296.330658 6003.009277 END IONS BEGIN IONS TITLE=CCMSLIB00016348072 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-9(2)7-12(14(18)19)16-13(15(20)21)8-10-3-5-11(17)6-4-10/h3-6,9,12-13,16-17H,7-8H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VZJVVAGXHGEMDM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348072 SCANS=5045 54.543991 6564.436523 56.962662 6629.044434 62.53474 24112.832031 69.070587 7485.373047 77.642067 8455.027344 86.097031 569266.8125 90.977203 178427.34375 91.055153 26515.224609 91.980614 66369.117188 92.547523 18488.646484 92.553268 38167.804688 93.070419 9753.151367 95.049759 44506.320312 103.05455 18744.126953 106.434647 9307.40625 107.049454 46600.199219 111.355057 8662.635742 113.059227 9068.068359 119.049332 479191.34375 119.056099 7088.825684 120.058083 9278.054688 121.064934 717546.3125 123.044167 1207316.125 132.092255 17592.025391 132.101898 292087.09375 135.057312 17152.296875 135.06781 774454.3125 135.078247 23281.009766 136.075623 280264.46875 137.059875 30226.460938 144.10199 39258.816406 145.065125 10400.362305 147.043945 906301.25 147.060898 14864.400391 148.066315 6948.94873 148.075592 250961.84375 158.964233 85714.914062 159.967285 101634.84375 160.0345 180826.59375 162.090958 51293.335938 165.05452 2193248.5 194.081055 129045.015625 204.098465 14914.860352 204.138184 2333080.25 222.148209 76349.351562 226.950241 11839.435547 227.95517 37579.65625 250.089127 50577.804688 250.143494 9261811.0 250.18541 58112.015625 250.197876 59156.628906 250.22789 20530.925781 296.148865 2089231.5 296.238037 10671.743164 END IONS BEGIN IONS TITLE=CCMSLIB00016348073 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-9(2)7-12(14(18)19)16-13(15(20)21)8-10-3-5-11(17)6-4-10/h3-6,9,12-13,16-17H,7-8H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VZJVVAGXHGEMDM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348073 SCANS=5046 55.032928 1939.917725 55.760811 1929.768066 62.53558 2743.962891 69.070778 2424.709717 86.097054 69696.46875 87.870148 2083.239502 92.55188 2606.527344 95.04969 5827.095215 105.070267 2556.613525 107.049522 6349.429199 119.049332 43912.746094 119.308113 2369.60498 121.064957 76288.03125 123.034927 4729.654297 123.044159 128975.632812 123.053352 2244.308594 132.102005 30409.142578 135.06778 78839.039062 136.075638 30191.017578 137.059082 2960.28418 144.102554 5121.771973 147.043961 80854.679688 148.075455 31514.951172 157.053925 2110.170166 162.09137 4074.62207 165.05452 218922.953125 172.4823 2301.959229 194.081223 15795.25293 204.138153 247684.40625 222.149017 9032.666016 224.801575 2545.583496 232.12619 3171.066406 250.143524 1101429.125 250.228516 6433.374512 278.131104 6297.509766 296.114594 5385.620605 296.148987 218054.09375 296.235138 6713.908203 296.280243 6203.430176 296.330597 12475.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016348074 PEPMASS=318.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-9(2)7-12(14(18)19)16-13(15(20)21)8-10-3-5-11(17)6-4-10/h3-6,9,12-13,16-17H,7-8H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VZJVVAGXHGEMDM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348074 SCANS=5047 59.75555 4617.125 74.074783 4434.229492 79.531677 8602.617188 82.519569 4925.680176 83.24527 4984.084473 92.552811 25580.796875 98.043907 5204.499512 109.682663 5530.639648 114.102707 10413.672852 133.135529 5995.810059 137.867889 4982.872559 152.067947 14480.790039 154.08374 137354.796875 158.05777 14834.989258 159.041229 8711.420898 169.121964 5396.711914 181.115387 6037.203125 181.574158 5069.326172 188.071213 5399.255371 202.046967 6881.985352 203.055222 10637.107422 204.063004 226058.09375 228.135773 36556.304688 250.042801 28096.748047 256.1315 6835.609863 272.125244 336953.90625 318.052673 28457.736328 318.070587 17489.074219 318.130707 4028797.75 318.19162 38188.054688 318.20636 18696.806641 END IONS BEGIN IONS TITLE=CCMSLIB00016348075 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348075 SCANS=5048 56.050301 49296.15625 65.503571 4143.941406 69.070793 12281.320312 70.065979 10378.491211 71.086128 6692.461914 73.011253 35724.945312 75.027008 62143.566406 75.794006 4547.297363 81.070129 15687.317383 86.09182 10009.856445 86.09697 204384.34375 86.467033 4546.26123 88.039711 9432.011719 92.550194 24567.738281 96.947662 4363.415039 97.653664 5807.251465 98.096207 6667.410645 101.006157 12658.982422 102.03756 224303.828125 102.055183 17873.478516 107.085854 33286.769531 112.112297 266673.9375 113.042061 8106.460938 115.057907 65000.441406 116.052856 21506.232422 124.111931 21866.306641 130.03186 33264.054688 130.086273 57684.996094 130.122345 9125.881836 132.102173 43087.273438 139.253098 5860.994141 141.073105 419396.53125 144.101776 29108.626953 144.6875 5856.121582 148.042542 110032.9375 158.072571 23107.972656 158.099503 4077026.5 158.117096 1315421.25 158.134521 8146.175781 158.138031 9325.803711 158.142639 10096.5625 170.11734 76984.898438 176.110077 14836.099609 186.028351 8301.548828 186.059753 49633.730469 186.066788 38793.074219 186.094559 8089515.0 186.121521 42737.804688 186.129532 59843.847656 186.148438 419607.71875 186.170822 5084.706055 190.106323 6106.041992 204.105103 2119524.75 204.135544 8571.576172 204.144867 16330.008789 232.099991 937950.3125 232.153412 270812.75 232.171234 10164.442383 232.207138 6929.385254 240.527557 5312.084961 END IONS BEGIN IONS TITLE=CCMSLIB00016348076 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348076 SCANS=5049 55.055248 13245.675781 57.070789 32026.136719 68.050629 5716.687988 69.070793 9047.922852 71.073761 10619.835938 72.081497 75834.421875 72.085289 9063.177734 74.024353 6339.73584 84.08136 61600.699219 86.096977 107568.585938 88.259506 5703.169922 92.54808 12750.538086 92.554291 17170.769531 98.096893 15690.567383 102.959534 4685.969727 130.086243 185218.71875 139.24472 4844.652344 140.143219 2102953.5 158.099655 39079.535156 158.153854 125762.617188 164.054291 6858.425781 173.50502 5770.554688 184.113434 5116.122559 186.094131 75449.875 186.113678 55075.597656 186.121704 36106.609375 186.148651 8438114.0 186.176239 50683.898438 186.183304 61705.433594 186.202393 11503.620117 186.213486 9151.454102 193.043365 7754.833008 194.066589 5289.937988 204.104935 21321.082031 216.35199 4742.666016 232.103287 7707.879883 232.154007 853542.875 232.203903 7179.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016348077 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348077 SCANS=5050 55.055241 16837.255859 57.070702 31482.089844 58.575218 7929.909668 62.280499 6712.280273 67.022621 8538.389648 69.070717 11185.728516 71.073769 24904.712891 71.868141 7604.814453 72.081444 127404.234375 84.081337 76478.0 86.096916 184428.84375 91.072403 9511.0625 92.551666 17609.554688 95.217651 7804.765625 98.096977 20481.90625 123.116364 16826.994141 130.086227 311049.375 130.096054 17305.386719 140.120544 25207.572266 140.143234 3196021.25 140.165024 13034.338867 147.038864 13007.293945 158.099503 36345.761719 158.153763 150468.15625 173.136353 18275.083984 186.094299 65696.695312 186.102478 25900.085938 186.113861 82501.796875 186.121979 54805.285156 186.148666 12134467.0 186.183365 80215.726562 204.105087 19342.335938 232.105743 23210.681641 232.154037 2867656.25 232.189743 20769.125 232.203217 25118.6875 232.230972 11791.944336 END IONS BEGIN IONS TITLE=CCMSLIB00016348078 PEPMASS=254.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-6(2)5-8(10(13)14)12-9(7(3)4)11(15)16/h6-9,12H,5H2,1-4H3,(H,13,14)(H,15,16) INCHIAUX=YQLIARSRBRJXOA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch1_P1_E10.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348078 SCANS=5051 50.813568 1868.798706 51.835869 1434.868164 52.91758 1529.473633 55.366119 1511.997437 63.53318 3141.279053 70.613129 1624.553467 71.853073 1815.218506 92.548477 2367.540283 92.553711 5182.111328 104.175148 1907.330322 105.070297 4762.895508 138.051651 2530.741455 140.068176 22041.039062 140.078094 3592.822754 154.083511 16228.473633 162.063919 2807.90918 163.067062 2732.861816 165.642059 1927.984741 180.073135 3817.721191 191.028534 2573.437012 194.133896 2227.139648 195.119873 4859.259277 199.954773 2192.960449 208.115005 2610.333008 208.1306 86414.398438 236.155334 6159.677734 254.080582 8788.326172 254.090424 4864.913574 254.135941 787465.375 254.190826 12665.966797 254.209396 4357.918457 254.284058 3386.766846 END IONS BEGIN IONS TITLE=CCMSLIB00016348079 PEPMASS=240.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO5P/c1-6(2)5-7(8(10)11)9-3-4-15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14) INCHIAUX=XUSIQDLBZDWNCY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348079 SCANS=5052 50.6315 2335.125977 51.93988 2525.615967 52.260361 2275.954102 54.901451 2311.755859 56.87273 1995.504883 58.443272 2220.666748 64.979927 2517.329834 74.58297 2787.443848 80.974632 7638.674316 81.590027 2868.542725 86.096771 6916.753906 88.039719 8326.195312 92.549896 3963.730713 95.709106 2577.084473 97.00528 6609.969727 98.096916 13880.094727 105.070061 12109.126953 108.021172 69139.882812 109.005211 24109.626953 120.02092 20760.253906 126.031578 17709.40625 131.025162 4376.86084 134.036362 16651.013672 138.031296 180844.0625 138.039688 2316.427002 152.046875 68980.515625 164.04747 2917.175293 176.083328 58457.292969 176.098877 3448.0625 180.150192 3742.684814 182.489487 2535.841064 194.025345 5707.391113 194.046814 15419.814453 194.056854 40392.828125 194.064285 23506.958984 194.093933 5584380.5 194.123276 35865.910156 194.130692 40305.242188 194.141327 12060.789062 194.151871 6975.052734 223.132584 3626.291992 240.099182 817310.9375 240.173294 30302.544922 240.232101 4383.146973 240.2686 9993.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016348080 PEPMASS=262.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO5P/c1-6(2)5-7(8(10)11)9-3-4-15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14) INCHIAUX=XUSIQDLBZDWNCY-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348080 SCANS=5053 50.775261 1986.06543 57.465118 1663.83728 89.660461 1998.696411 90.977127 4138.064941 92.551941 4892.446289 105.069992 7238.908203 108.15696 1851.777588 112.640907 2179.572266 118.065117 4653.80957 122.096397 1991.230469 128.938873 1805.881226 130.002686 23121.207031 130.986832 5509.222656 147.83728 1915.728516 148.013199 130904.632812 148.038361 13716.946289 187.43396 2262.008057 188.044479 2751.073486 189.138168 4056.431396 198.065155 25452.675781 206.117706 3559.981445 210.393066 1995.906006 216.07576 220189.703125 216.097336 4957.959961 216.158447 5296.89209 244.071365 4307.641602 245.145493 11394.999023 262.081146 429633.65625 262.10379 14606.756836 262.156403 4389.062988 262.182098 2360.094482 262.218445 3615.418457 262.252655 32134.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016348081 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)8-11(13(16)17)15-12(14(18)19)10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=WOCKGZGVNWOVAX-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348081 SCANS=5054 51.0243 2329.851807 55.03244 7243.171875 61.14492 2572.643555 62.27729 2264.256836 77.039467 3700.246338 77.986153 2394.247314 79.054848 108527.742188 79.058319 2050.946777 79.05957 2673.40918 84.081001 3702.015381 85.089157 3705.616699 86.09697 409352.3125 86.101097 6690.257812 88.039787 46503.429688 91.054703 29313.322266 92.552933 11226.74707 93.759277 2681.459229 95.049553 27353.484375 105.07045 5680.239746 106.065483 29254.978516 107.049408 342737.59375 112.050911 18283.654297 112.854431 2709.210693 113.053993 9644.335938 116.10791 3317.356201 117.070107 4300.564453 118.065353 24556.572266 122.071312 6328.658691 123.074471 4170.544922 128.072388 2619.138916 132.08078 16066.74707 132.101837 767512.8125 135.022552 11428.05957 135.026794 8073.556641 135.043945 1664096.875 135.065094 12133.004883 135.071243 4107.158691 136.205109 2880.379883 138.06279 4451.755371 138.593231 2966.574707 141.460571 2733.186279 142.932205 2439.436279 144.101974 26000.492188 144.993011 3429.43457 145.101013 30523.585938 151.062897 36893.875 153.055328 15516.625977 157.101074 3645.035889 158.045837 2793.806396 160.075211 8192.618164 164.070663 22958.144531 173.460617 2979.000488 174.127502 557680.125 176.070419 5564.416016 192.138412 5335.938477 198.639786 3297.661621 202.122604 6091.409668 220.087875 20774.144531 220.097122 9780.845703 220.132889 2904174.0 220.168259 22008.876953 220.177094 22318.544922 220.189835 6843.30957 220.217422 2448.871826 220.226212 3227.979492 249.092178 9305.467773 266.138275 802382.875 266.258148 7905.78418 273.819916 2828.398682 END IONS BEGIN IONS TITLE=CCMSLIB00016348082 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)8-11(13(16)17)15-12(14(18)19)10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=WOCKGZGVNWOVAX-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348082 SCANS=5055 54.97971 1986.409424 58.648861 1767.099976 65.43811 1900.823975 80.579628 1934.336182 80.794701 1798.389771 84.337708 1812.441284 85.386009 1789.669312 92.550629 10791.667969 114.937767 2655.500732 128.047073 3208.996338 129.031113 40275.160156 154.083649 662390.875 157.025833 82118.265625 158.963394 2963.041016 172.093994 7304.489746 174.0522 10071.291992 175.036072 13826.514648 184.979401 2222.519775 186.983673 6194.683105 188.015533 2267.261963 195.110657 4154.461426 198.125259 7904.339844 204.021973 5491.264648 206.025955 6934.932129 225.157181 22935.335938 226.120346 9644.889648 238.999634 2353.290771 242.114563 11423.366211 247.138901 45450.347656 288.034424 12345.271484 288.120026 546319.375 288.204803 5344.862305 END IONS BEGIN IONS TITLE=CCMSLIB00016348083 PEPMASS=341.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H20N2O7/c1-8(2)5-10(14(19)20)16-11(15(21)22)6-9-3-4-13(18)12(7-9)17(23)24/h3-4,7-8,10-11,16,18H,5-6H2,1-2H3,(H,19,20)(H,21,22)/t10?,11-/m0/s1 INCHIAUX=HCCLYTFKJGZSSA-DTIOYNMSSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348083 SCANS=5056 61.08009 2298.532959 61.243511 2245.362793 69.001266 2364.073486 69.070793 7266.513184 73.78141 4291.489746 86.096939 31576.142578 87.42981 2213.851318 89.882713 2595.007568 89.940773 2424.148438 92.549431 3593.486572 92.554428 3043.827881 95.452469 2123.615967 100.016327 2699.466064 117.045174 2502.390625 120.057701 6927.160156 132.101791 8196.113281 146.060257 3692.119141 147.067627 6554.756348 148.038895 3020.104736 152.034241 8461.259766 153.9879 2530.02124 160.072266 4515.741699 164.033981 17194.363281 166.038803 5697.92334 166.049698 313016.90625 168.028748 42902.632812 180.052689 31712.126953 181.060577 110121.710938 193.060562 74839.195312 207.076126 31409.673828 210.040009 18397.638672 211.070755 9084.543945 220.097549 3832.030518 221.056 4543.244629 239.06575 60256.160156 249.123001 456510.125 253.083984 4084.496582 253.948608 4288.04834 267.133667 10594.584961 277.118347 13646.899414 295.128326 1388421.125 295.196198 7960.867188 341.13327 176487.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348084 PEPMASS=305.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(CC(C)C)C(=O)O)c2c1 INCHI=InChI=1S/C17H24N2O3/c1-11(2)8-16(17(20)21)18-7-6-12-10-19-15-5-4-13(22-3)9-14(12)15/h4-5,9-11,16,18-19H,6-8H2,1-3H3,(H,20,21) INCHIAUX=XDPYYAQRPANZFL-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348084 SCANS=5057 50.31522 88339.046875 52.598019 94595.070312 53.470409 82238.882812 68.562462 119637.617188 74.805557 100103.015625 83.282021 114741.773438 88.039757 2385948.75 92.5522 220725.96875 100.196632 118800.601562 103.634247 119566.65625 105.069817 214484.4375 115.05426 160336.578125 116.107246 200543.5625 130.065186 504301.5 131.072586 564919.4375 132.065857 114599.601562 142.06514 408537.84375 143.072784 1804470.25 144.080627 485662.34375 144.101944 1285577.625 145.064957 151117.828125 146.096725 126072.554688 147.068115 303631.53125 147.080276 335329.6875 147.970459 142320.125 148.075348 1789292.0 158.116989 137371.421875 159.057739 131016.078125 159.067657 6532166.5 160.075699 1193001.75 161.545456 127294.492188 162.09111 20894258.0 162.306 137415.640625 173.083374 138289.578125 174.031036 230274.390625 174.059555 1766030.125 174.091156 261744640.0 174.122818 1430146.375 174.148819 187653.46875 184.13475 122592.445312 259.181396 240861.65625 305.154327 297554.90625 305.185272 8087620.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348085 PEPMASS=305.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(CC(C)C)C(=O)O)c2c1 INCHI=InChI=1S/C17H24N2O3/c1-11(2)8-16(17(20)21)18-7-6-12-10-19-15-5-4-13(22-3)9-14(12)15/h4-5,9-11,16,18-19H,6-8H2,1-3H3,(H,20,21) INCHIAUX=XDPYYAQRPANZFL-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348085 SCANS=5058 53.2896 44334.894531 65.62384 37860.652344 66.091141 37631.128906 69.485428 46127.417969 72.044762 82648.679688 76.051224 56526.125 88.039833 670557.1875 89.090424 39751.320312 92.550949 135736.1875 100.787247 48616.707031 116.081848 129963.398438 118.050194 573471.1875 119.638069 53166.90625 124.111778 81924.3125 130.065323 109852.742188 131.072723 213743.5 132.065506 245340.859375 142.064713 126868.65625 143.0728 450063.84375 144.065247 92759.4375 144.080734 162101.421875 144.101929 376950.46875 145.084137 79392.90625 147.068008 64373.175781 147.079941 115597.671875 148.075333 485920.0625 159.067749 1899995.625 160.071564 1844991.125 162.054794 122963.078125 162.091171 5753527.5 162.101166 107570.554688 162.105301 118466.929688 170.117188 191480.546875 174.025436 78914.976562 174.059448 430460.46875 174.091217 71711984.0 174.122543 444133.625 174.131866 207275.34375 184.133179 1090466.875 186.112915 56645.585938 225.090546 47667.683594 230.139725 93267.742188 259.178406 91095.320312 279.708466 51339.535156 305.184998 3174027.0 313.599609 50745.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016348086 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-8(2)7-9(10(16)17)15-11(13)14-6-4-3-5-12/h8-9H,3-7,12H2,1-2H3,(H,16,17)(H3,13,14,15) INCHIAUX=IYVVETXETRMZKC-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348086 SCANS=5059 55.771099 2934.308838 55.993099 2636.630615 59.986771 2772.110596 60.056469 62600.730469 61.298851 4788.629395 72.077789 5305.425293 72.081482 56128.992188 84.081627 3907.359863 85.931229 3028.846436 92.548714 7781.73877 92.55455 7513.589844 97.076393 41197.144531 99.359947 2831.373535 114.102814 686639.125 114.111412 6258.469238 118.064949 3067.306396 131.118652 4810.951172 131.129105 290003.78125 140.143234 260100.640625 144.080612 4840.82373 144.113434 5385.852051 157.169296 4059.186768 177.049561 252070.984375 182.165421 19931.167969 183.148941 16160.420898 186.148697 603279.5625 199.191681 23689.996094 200.17627 5896.55127 210.160492 4510.482422 223.876511 2985.023682 228.136627 4052.808594 228.170563 104324.296875 228.190109 1875.062866 228.193634 3387.865967 245.144119 17110.302734 245.155548 5824.669922 245.196838 1845660.75 245.24826 10704.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016348087 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCCN)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-8(2)7-9(10(16)17)15-11(13)14-6-4-3-5-12/h8-9H,3-7,12H2,1-2H3,(H,16,17)(H3,13,14,15) INCHIAUX=IYVVETXETRMZKC-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348087 SCANS=5060 54.372009 2401.454102 54.44138 2615.743896 58.365829 2317.196533 66.371246 2988.120605 66.793716 4964.070801 72.081482 22552.585938 77.84977 2775.761475 92.553123 4707.574707 92.886124 4062.954834 95.061157 3360.986084 97.076393 22433.869141 111.089432 30445.880859 114.102814 904104.375 114.583443 3221.428955 126.767349 3126.25708 128.284515 2665.650635 136.084412 502849.59375 140.143295 7279.494629 146.096436 6568.800781 153.110916 849109.8125 154.08371 62440.976562 154.095856 3666.101074 160.071548 13826.178711 162.125031 21844.208984 166.09465 5225.446777 170.792343 2968.628174 176.07991 3163.804443 177.111206 4300.078125 179.151413 7830.439453 180.149429 74125.101562 190.177689 2831.887695 199.957748 3889.773926 208.130539 411062.40625 221.137115 7562.64502 221.17305 32775.238281 225.157379 31558.142578 226.133713 4857.886719 226.15477 67869.179688 232.141891 43777.125 249.16806 13361.458008 250.15239 30082.923828 267.119659 13155.503906 267.132782 11630.266602 267.17868 2377049.0 267.2388 16006.282227 267.254303 5780.794922 267.287476 3790.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016348088 PEPMASS=245.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-8(2)7-9(10(16)17)14-5-3-4-6-15-11(12)13/h8-9,14H,3-7H2,1-2H3,(H,16,17)(H4,12,13,15) INCHIAUX=CVNNZHYAQDRKMP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348088 SCANS=5061 55.771099 2934.308838 55.993099 2636.630615 59.986771 2772.110596 60.056469 62600.730469 61.298851 4788.629395 72.077789 5305.425293 72.081482 56128.992188 84.081627 3907.359863 85.931229 3028.846436 92.548714 7781.73877 92.55455 7513.589844 97.076393 41197.144531 99.359947 2831.373535 114.102814 686639.125 114.111412 6258.469238 118.064949 3067.306396 131.118652 4810.951172 131.129105 290003.78125 140.143234 260100.640625 144.080612 4840.82373 144.113434 5385.852051 157.169296 4059.186768 177.049561 252070.984375 182.165421 19931.167969 183.148941 16160.420898 186.148697 603279.5625 199.191681 23689.996094 200.17627 5896.55127 210.160492 4510.482422 223.876511 2985.023682 228.136627 4052.808594 228.170563 104324.296875 228.190109 1875.062866 228.193634 3387.865967 245.144119 17110.302734 245.155548 5824.669922 245.196838 1845660.75 245.24826 10704.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016348089 PEPMASS=267.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2/c1-8(2)7-9(10(16)17)14-5-3-4-6-15-11(12)13/h8-9,14H,3-7H2,1-2H3,(H,16,17)(H4,12,13,15) INCHIAUX=CVNNZHYAQDRKMP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348089 SCANS=5062 54.372009 2401.454102 54.44138 2615.743896 58.365829 2317.196533 66.371246 2988.120605 66.793716 4964.070801 72.081482 22552.585938 77.84977 2775.761475 92.553123 4707.574707 92.886124 4062.954834 95.061157 3360.986084 97.076393 22433.869141 111.089432 30445.880859 114.102814 904104.375 114.583443 3221.428955 126.767349 3126.25708 128.284515 2665.650635 136.084412 502849.59375 140.143295 7279.494629 146.096436 6568.800781 153.110916 849109.8125 154.08371 62440.976562 154.095856 3666.101074 160.071548 13826.178711 162.125031 21844.208984 166.09465 5225.446777 170.792343 2968.628174 176.07991 3163.804443 177.111206 4300.078125 179.151413 7830.439453 180.149429 74125.101562 190.177689 2831.887695 199.957748 3889.773926 208.130539 411062.40625 221.137115 7562.64502 221.17305 32775.238281 225.157379 31558.142578 226.133713 4857.886719 226.15477 67869.179688 232.141891 43777.125 249.16806 13361.458008 250.15239 30082.923828 267.119659 13155.503906 267.132782 11630.266602 267.17868 2377049.0 267.2388 16006.282227 267.254303 5780.794922 267.287476 3790.360107 END IONS BEGIN IONS TITLE=CCMSLIB00016348090 PEPMASS=291.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O5/c1-6(2)5-8(10(18)19)14-7(9(16)17)3-4-20-15-11(12)13/h6-8,14H,3-5H2,1-2H3,(H,16,17)(H,18,19)(H4,12,13,15)/t7-,8?/m0/s1 INCHIAUX=AOJHDJXRPGDAJJ-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348090 SCANS=5063 57.832741 2825.215088 58.040699 20903.580078 58.395729 2584.501221 59.17276 3104.439941 60.045341 3860.144287 60.056431 13635.876953 60.54517 2854.558105 68.0504 3665.116455 69.257072 3247.301758 70.065804 3496.447021 72.045082 182779.53125 72.04837 2981.027588 72.790253 5538.804199 74.060654 34080.65625 76.051193 518315.1875 82.066261 3545.969482 84.056183 9231.112305 84.081573 3719.188477 85.04007 4323.235352 86.0242 4646.715332 86.060516 2909.504395 86.097076 21479.849609 88.039932 3629.772217 90.977112 61973.941406 91.980476 19492.820312 92.550438 4142.976562 94.079651 2937.295654 98.096863 10438.69043 100.112282 5560.644531 102.066566 44477.355469 106.061501 9442.317383 114.05513 53797.410156 116.082001 555290.6875 118.04998 1377933.875 118.067131 10170.689453 124.112106 226366.75 126.127731 71885.1875 128.070038 4166.010742 132.02887 19560.318359 132.076447 21661.207031 132.101608 15380.327148 135.723877 3398.691406 140.106339 3409.619385 142.061523 5550.563477 142.122345 23596.875 144.102097 3597.603027 154.122131 6131.264648 155.949921 3888.045166 158.116425 4184.852051 158.963608 32726.267578 159.0867 3164.284668 159.148788 4497.093262 159.967377 24901.115234 160.035797 9603.929688 160.043671 28091.019531 160.050156 17748.763672 160.071442 3826413.75 160.093536 22686.976562 160.098938 26894.861328 160.114182 5167.247559 160.123245 4665.925293 170.086563 14799.298828 170.117294 2234464.75 170.147751 12479.160156 170.175095 4500.077637 176.065506 7446.314453 176.090164 6826.178223 177.097931 56833.546875 184.144775 7330.079102 185.127426 3532.099854 186.112167 72365.296875 188.09053 3136.99292 188.127747 53371.785156 201.170624 99317.117188 203.138702 13655.479492 216.122757 193054.265625 227.150192 5080.219727 227.954529 8991.229492 232.117203 12617.389648 234.133606 23294.650391 245.160309 220230.96875 249.144257 15430.21875 273.154755 36693.9375 291.09787 12016.47168 291.16568 2178287.0 291.218018 12954.405273 291.233002 16146.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016348091 PEPMASS=313.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCONC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O5/c1-6(2)5-8(10(18)19)14-7(9(16)17)3-4-20-15-11(12)13/h6-8,14H,3-5H2,1-2H3,(H,16,17)(H,18,19)(H4,12,13,15)/t7-,8?/m0/s1 INCHIAUX=AOJHDJXRPGDAJJ-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348091 SCANS=5064 65.011597 9638.469727 78.2855 7302.672363 81.030403 23288.152344 82.038116 10663.573242 92.550621 6545.203613 95.011093 7942.018555 96.005997 11587.394531 96.042542 20438.757812 97.024841 4836.466309 98.03286 55242.136719 108.053436 4097.441406 108.078583 33522.867188 110.021523 42784.609375 116.450142 4329.976074 118.049423 5515.371094 122.021149 9728.597656 124.037033 36275.699219 126.028679 8770.019531 129.067993 3367.008789 134.032364 84374.484375 135.015854 7848.720215 138.064423 5698.194824 139.047485 12828.451172 139.279282 3997.276367 139.530319 3863.27002 140.031601 417984.34375 141.73848 3823.898438 152.042938 118256.625 152.058044 2349.39502 152.068024 103447.132812 153.074341 9900.625977 154.058304 5872.529785 154.083542 31914.607422 155.018341 4996.576172 160.07132 12139.121094 160.266953 5235.616699 164.042603 18697.091797 164.103577 4504.848145 166.083344 13630.585938 169.034302 5972.674316 176.104034 10258.560547 177.049515 683953.0625 180.098785 8165.879395 181.069595 49569.261719 182.053406 1180700.0 184.001511 6397.194336 184.06897 12337.317383 192.099182 305607.8125 192.117401 7875.708496 198.03717 24686.871094 198.072159 14199.426758 199.07988 630842.9375 204.11116 8011.77002 206.03923 6132.679688 208.093597 6722.925293 210.073776 24385.705078 210.108643 23897.009766 221.136932 10231.224609 223.152542 248283.34375 223.174911 7123.436523 238.104538 404203.8125 238.139969 5792.109375 251.148788 24254.720703 253.115173 13965.005859 254.099106 16957.353516 267.142242 311084.96875 295.137085 16628.550781 313.147461 3557402.75 313.223145 24873.810547 328.580658 4432.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016348092 PEPMASS=291.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O5/c1-6(2)5-8(10(18)19)14-11(13)15-20-4-3-7(12)9(16)17/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,15)/t7-,8?/m0/s1 INCHIAUX=MYYAQCZUKIAFKE-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348092 SCANS=5065 57.832741 2825.215088 58.040699 20903.580078 58.395729 2584.501221 59.17276 3104.439941 60.045341 3860.144287 60.056431 13635.876953 60.54517 2854.558105 68.0504 3665.116455 69.257072 3247.301758 70.065804 3496.447021 72.045082 182779.53125 72.04837 2981.027588 72.790253 5538.804199 74.060654 34080.65625 76.051193 518315.1875 82.066261 3545.969482 84.056183 9231.112305 84.081573 3719.188477 85.04007 4323.235352 86.0242 4646.715332 86.060516 2909.504395 86.097076 21479.849609 88.039932 3629.772217 90.977112 61973.941406 91.980476 19492.820312 92.550438 4142.976562 94.079651 2937.295654 98.096863 10438.69043 100.112282 5560.644531 102.066566 44477.355469 106.061501 9442.317383 114.05513 53797.410156 116.082001 555290.6875 118.04998 1377933.875 118.067131 10170.689453 124.112106 226366.75 126.127731 71885.1875 128.070038 4166.010742 132.02887 19560.318359 132.076447 21661.207031 132.101608 15380.327148 135.723877 3398.691406 140.106339 3409.619385 142.061523 5550.563477 142.122345 23596.875 144.102097 3597.603027 154.122131 6131.264648 155.949921 3888.045166 158.116425 4184.852051 158.963608 32726.267578 159.0867 3164.284668 159.148788 4497.093262 159.967377 24901.115234 160.035797 9603.929688 160.043671 28091.019531 160.050156 17748.763672 160.071442 3826413.75 160.093536 22686.976562 160.098938 26894.861328 160.114182 5167.247559 160.123245 4665.925293 170.086563 14799.298828 170.117294 2234464.75 170.147751 12479.160156 170.175095 4500.077637 176.065506 7446.314453 176.090164 6826.178223 177.097931 56833.546875 184.144775 7330.079102 185.127426 3532.099854 186.112167 72365.296875 188.09053 3136.99292 188.127747 53371.785156 201.170624 99317.117188 203.138702 13655.479492 216.122757 193054.265625 227.150192 5080.219727 227.954529 8991.229492 232.117203 12617.389648 234.133606 23294.650391 245.160309 220230.96875 249.144257 15430.21875 273.154755 36693.9375 291.09787 12016.47168 291.16568 2178287.0 291.218018 12954.405273 291.233002 16146.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016348093 PEPMASS=313.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NOCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O5/c1-6(2)5-8(10(18)19)14-11(13)15-20-4-3-7(12)9(16)17/h6-8H,3-5,12H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,15)/t7-,8?/m0/s1 INCHIAUX=MYYAQCZUKIAFKE-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348093 SCANS=5066 65.011597 9638.469727 78.2855 7302.672363 81.030403 23288.152344 82.038116 10663.573242 92.550621 6545.203613 95.011093 7942.018555 96.005997 11587.394531 96.042542 20438.757812 97.024841 4836.466309 98.03286 55242.136719 108.053436 4097.441406 108.078583 33522.867188 110.021523 42784.609375 116.450142 4329.976074 118.049423 5515.371094 122.021149 9728.597656 124.037033 36275.699219 126.028679 8770.019531 129.067993 3367.008789 134.032364 84374.484375 135.015854 7848.720215 138.064423 5698.194824 139.047485 12828.451172 139.279282 3997.276367 139.530319 3863.27002 140.031601 417984.34375 141.73848 3823.898438 152.042938 118256.625 152.058044 2349.39502 152.068024 103447.132812 153.074341 9900.625977 154.058304 5872.529785 154.083542 31914.607422 155.018341 4996.576172 160.07132 12139.121094 160.266953 5235.616699 164.042603 18697.091797 164.103577 4504.848145 166.083344 13630.585938 169.034302 5972.674316 176.104034 10258.560547 177.049515 683953.0625 180.098785 8165.879395 181.069595 49569.261719 182.053406 1180700.0 184.001511 6397.194336 184.06897 12337.317383 192.099182 305607.8125 192.117401 7875.708496 198.03717 24686.871094 198.072159 14199.426758 199.07988 630842.9375 204.11116 8011.77002 206.03923 6132.679688 208.093597 6722.925293 210.073776 24385.705078 210.108643 23897.009766 221.136932 10231.224609 223.152542 248283.34375 223.174911 7123.436523 238.104538 404203.8125 238.139969 5792.109375 251.148788 24254.720703 253.115173 13965.005859 254.099106 16957.353516 267.142242 311084.96875 295.137085 16628.550781 313.147461 3557402.75 313.223145 24873.810547 328.580658 4432.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016348094 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C14H21NO4/c1-9(2)7-11(14(18)19)15-6-5-10-3-4-12(16)13(17)8-10/h3-4,8-9,11,15-17H,5-7H2,1-2H3,(H,18,19) INCHIAUX=OYRLTTKPWOSPKQ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348094 SCANS=5067 52.560829 68609.59375 58.67289 88907.867188 58.906231 80944.335938 61.11322 71820.890625 63.916359 75583.492188 64.623596 72337.625 79.502998 81040.070312 82.995506 90023.765625 86.097054 1827727.25 88.03978 269920.75 91.054741 2496217.75 92.548561 129252.109375 92.553299 128904.125 109.06514 312670.6875 119.049316 3032682.75 119.563309 82441.25 127.677643 80200.59375 132.101898 4878797.5 136.309097 94769.640625 137.037552 427138.34375 137.042603 356021.09375 137.059601 73593936.0 137.081512 443372.40625 144.102203 122526.34375 149.267441 94131.148438 150.550934 89476.757812 165.031952 91232.6875 222.14856 7801669.0 222.180557 118751.039062 243.4879 117413.789062 253.214584 88986.289062 268.153931 25882248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348095 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-7(2)6-8(10(14)15)11-5-3-4-9(12)13/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=FIHKJIRUJVIHIU-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348095 SCANS=5068 54.53381 74969.8125 56.05072 47467.125 66.354858 37125.324219 69.034416 75261.234375 69.070663 89296.835938 70.065933 102162.90625 86.060669 315698.34375 86.096977 4596957.5 86.101044 66880.070312 86.102562 51409.289062 87.03344 59628.34375 87.044594 7709546.5 92.550423 60174.859375 98.060417 7145422.5 112.075912 1194363.0 114.12809 88974.5 116.070976 83095.851562 121.064987 74044.25 121.850906 40891.019531 132.101837 2993307.0 132.109955 51709.554688 154.089142 57841.488281 154.096634 147370.34375 154.122467 23964190.0 154.142319 129695.671875 154.14856 166420.625 158.117645 45239.328125 160.075577 1072886.25 162.020477 50696.347656 172.102203 252001.3125 172.108231 164297.75 172.132965 35214236.0 172.157288 209288.84375 172.163666 263436.71875 172.17244 103528.585938 177.049057 79920.398438 182.117355 137608.140625 200.128174 421996.5 218.082352 1568149.25 218.138443 30360662.0 218.154358 575073.3125 218.17218 229360.4375 218.182083 197856.171875 235.721436 41633.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016348096 PEPMASS=226.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H19N3O2/c1-8(2)5-10(11(15)16)13-4-3-9-6-12-7-14-9/h6-8,10,13H,3-5H2,1-2H3,(H,12,14)(H,15,16) INCHIAUX=YIRHZBFRMJZKTC-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348096 SCANS=5069 56.050652 247986.390625 56.53791 377474.25 63.254768 267307.625 68.050209 616018.1875 70.674423 255987.015625 82.053726 671638.8125 83.060982 14134236.0 85.644081 302038.6875 86.097008 4469757.5 88.039787 3464895.75 90.441521 250809.171875 92.549767 398364.40625 95.055977 752760.375 95.060799 42411776.0 98.096619 834813.6875 112.08709 3295249.5 121.467918 254065.921875 124.086937 5937602.5 132.101166 392150.78125 138.102661 756184.0 144.102036 989345.0625 178.980698 352289.75 180.079483 613345.75 180.097885 614339.8125 180.106812 1296314.0 180.116348 3786713.5 180.123108 3554057.75 180.149338 535326912.0 180.175644 2374423.25 180.182343 3705772.25 180.191864 1274539.625 180.210419 641691.875 208.144119 468237.4375 226.107986 1467129.75 226.11882 1325469.5 226.154663 213652624.0 226.200562 1367032.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348097 PEPMASS=248.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C11H19N3O2/c1-8(2)5-10(11(15)16)13-4-3-9-6-12-7-14-9/h6-8,10,13H,3-5H2,1-2H3,(H,12,14)(H,15,16) INCHIAUX=YIRHZBFRMJZKTC-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348097 SCANS=5070 50.18848 58180.964844 56.07568 61148.148438 59.760361 64178.863281 62.032982 306228.59375 87.471519 68155.054688 92.548767 96041.671875 92.553909 179994.4375 98.999611 74143.257812 134.068787 27902010.0 154.08316 117202.375 166.083679 793903.625 180.135483 83967.367188 180.149307 445768.28125 186.447525 84992.398438 187.888245 85713.015625 200.967056 76152.15625 202.111832 149444.40625 202.131226 3781337.25 220.143158 444206.15625 230.125793 801584.8125 248.038147 153313.71875 248.083389 575650.5625 248.094925 669867.9375 248.136581 111146528.0 248.190933 771953.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348098 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-13(15)16-6-4-3-5-9(14)11(18)19/h8-10H,3-7,14H2,1-2H3,(H,18,19)(H,20,21)(H3,15,16,17)/t9-,10?/m0/s1 INCHIAUX=TVKZXPKIHAPRCL-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348098 SCANS=5071 60.056309 111442.671875 73.064331 39911.3125 84.076233 67646.679688 84.081299 1145724.125 84.086212 69565.539062 85.060303 32394.945312 85.065353 77552.53125 86.096916 220533.921875 92.549538 89683.460938 98.096977 48689.746094 99.092171 307465.1875 101.095016 197185.859375 103.832916 32483.566406 106.170464 31892.439453 111.091812 87068.125 114.091507 77295.609375 126.102539 404753.78125 127.086617 502982.03125 128.118164 283288.875 130.086273 356476.8125 132.101929 45995.46875 142.086472 42278.6875 144.113022 9251700.0 145.144531 550337.625 147.113327 46692.6875 152.143585 69795.132812 154.158844 810226.4375 170.15448 37433.785156 171.185455 40055.558594 172.107819 838464.0 172.122482 33696.3125 174.123688 102785.28125 188.126526 702726.5625 189.134354 11448504.0 194.165131 33507.632812 195.147949 86955.265625 196.181061 261144.375 197.164612 1283504.25 198.130234 45190.773438 198.148712 1208899.0 200.16449 46360.933594 212.175156 45179.019531 213.207245 789546.125 215.175186 183096.890625 225.160034 92030.085938 240.170105 931890.6875 241.15416 1380513.125 241.179321 73462.8125 241.204758 38315.65625 243.16983 204730.171875 244.153809 169827.53125 257.196289 134651.953125 258.180542 554024.3125 259.211029 38572.855469 261.181488 71083.96875 270.815948 33777.289062 286.175903 280114.5625 303.130371 170503.625 303.202118 23222258.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348099 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-13(15)16-6-4-3-5-9(14)11(18)19/h8-10H,3-7,14H2,1-2H3,(H,18,19)(H,20,21)(H3,15,16,17)/t9-,10?/m0/s1 INCHIAUX=TVKZXPKIHAPRCL-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348099 SCANS=5072 60.056381 12107.370117 62.315029 2898.800537 64.06739 3050.857422 64.719307 2937.099121 67.790558 3262.902832 73.064453 8880.274414 75.799271 7444.197266 84.076241 8495.402344 84.081337 147932.953125 85.065117 13022.082031 86.071823 8957.733398 86.096977 38171.308594 92.549103 7401.889648 92.554604 6604.348145 96.081146 7876.911621 99.092194 54237.375 101.095177 31062.392578 102.091347 4281.046875 111.091988 9935.385742 112.111732 5652.95166 114.091476 10432.286133 120.872849 3980.258545 126.102692 77221.328125 127.086548 78389.164062 128.118164 55742.117188 130.086349 54810.222656 132.101883 6972.195801 133.084808 4120.046387 143.173782 3463.291748 144.089661 11569.277344 144.113022 1341021.0 144.752792 3521.498535 145.144501 67620.179688 147.112045 4156.498047 152.142426 6521.597168 154.14621 4593.630371 154.158859 142526.21875 155.080994 5281.719238 156.112717 4794.949219 170.15509 3709.035645 171.186157 7396.036621 172.096085 3194.687744 172.107941 121544.953125 172.122818 5959.844727 173.116211 11921.397461 174.090775 5993.205566 174.12413 21896.328125 179.154495 4224.270996 188.126541 104921.078125 189.099136 13127.130859 189.107086 10925.408203 189.134384 1934718.75 189.169678 11272.124023 195.149124 9060.541016 196.180542 43852.914062 197.164612 181041.4375 198.130203 5864.192383 198.148773 130815.414062 200.164429 8008.49707 212.17485 5597.950195 213.207108 170733.578125 215.174896 20894.169922 225.158615 20797.505859 240.170319 153451.0625 241.154297 142811.0625 241.201874 6209.884277 242.186157 4917.023438 243.169601 25827.613281 244.153061 20543.775391 257.19693 43048.34375 258.180847 58253.660156 259.213654 8601.266602 261.180176 15422.285156 286.175354 49547.570312 303.130707 25429.673828 303.202179 3584922.75 303.258148 16721.53125 303.274628 21424.179688 303.295349 10317.021484 END IONS BEGIN IONS TITLE=CCMSLIB00016348100 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-13(15)16-6-4-3-5-9(14)11(18)19/h8-10H,3-7,14H2,1-2H3,(H,18,19)(H,20,21)(H3,15,16,17)/t9-,10?/m0/s1 INCHIAUX=TVKZXPKIHAPRCL-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348100 SCANS=5073 50.21764 2056.030762 59.069321 1995.678833 60.05629 5773.283203 73.064056 2955.90918 84.076279 4377.049805 84.081306 59202.359375 84.405312 2190.990479 85.065247 5827.203613 86.096901 14919.228516 92.553383 7336.362305 93.63913 2577.841797 98.096992 2938.860107 99.091942 21622.716797 101.095306 12198.995117 102.09182 2563.247559 105.738167 2270.745117 114.09156 3660.588135 126.102608 24224.335938 127.0867 29203.041016 128.118179 22376.373047 130.086273 24337.042969 132.102173 3474.777832 142.158585 3450.440186 144.112976 532251.4375 145.144379 28072.304688 154.158737 58999.574219 171.184921 3021.844238 172.093887 3804.0625 172.107895 43551.839844 174.123566 12084.354492 188.126419 43307.945312 189.134323 728495.8125 195.149384 2843.39917 196.180573 21149.960938 197.164612 66528.804688 198.148575 64449.746094 200.164978 3205.094727 212.176208 2974.160889 213.20694 62965.335938 215.175156 5985.859863 216.064636 3781.865479 225.160004 9108.970703 240.170059 57816.558594 241.154022 51371.09375 241.201126 3535.803223 242.184128 2404.191162 243.170975 11762.110352 244.153641 10129.100586 257.196716 12771.708008 258.181 20735.146484 261.180084 4606.896484 262.071503 3046.709229 286.174866 16226.391602 303.131042 8370.761719 303.202057 1288132.875 303.257385 6487.724609 303.271484 5698.228027 END IONS BEGIN IONS TITLE=CCMSLIB00016348101 PEPMASS=325.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-13(15)16-6-4-3-5-9(14)11(18)19/h8-10H,3-7,14H2,1-2H3,(H,18,19)(H,20,21)(H3,15,16,17)/t9-,10?/m0/s1 INCHIAUX=TVKZXPKIHAPRCL-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348101 SCANS=5074 52.778229 8533.430664 60.374481 6978.400879 70.723038 8873.395508 81.294571 11499.631836 84.081459 20669.845703 90.976997 16756.154297 92.55056 33477.300781 105.260231 7953.109863 106.062973 17981.802734 126.102631 25927.730469 128.118835 12686.532227 136.085007 9646.571289 144.113159 24368.078125 147.002808 11684.857422 148.084213 96619.578125 149.068512 113436.257812 150.052139 30620.123047 150.09993 18639.117188 151.083847 73489.023438 152.068161 78570.445312 154.083542 116870.164062 154.566681 9315.392578 158.963455 11715.505859 166.094803 511566.5 167.126373 65889.335938 169.094498 35259.953125 174.030884 10644.286133 175.093948 10611.456055 176.062744 10476.567383 176.079132 789733.8125 177.063492 61431.5625 192.074188 14853.981445 192.14003 10150.725586 193.081268 7927.243652 193.086014 9188.356445 193.10582 185047.90625 193.167282 35479.074219 194.089752 517508.875 196.105499 54570.558594 210.107422 13907.505859 211.07486 22770.234375 211.11618 3600344.75 218.162811 21346.484375 220.131287 21506.757812 229.129364 9797.388672 235.164795 15682.146484 235.188843 444213.21875 236.173492 26687.087891 237.156311 28067.378906 262.152466 35241.105469 263.184448 48219.828125 265.151733 179284.765625 266.135529 43323.355469 267.982635 10392.786133 279.178711 451183.03125 280.163086 15410.549805 281.192261 19126.730469 283.162354 152645.359375 290.145935 30557.097656 298.042542 13171.158203 307.172974 62820.367188 308.157349 380614.15625 325.082458 15687.004883 325.103973 42655.578125 325.183929 6354252.0 325.245789 21232.007812 325.264496 42874.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016348102 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-9(11(18)19)5-3-4-6-16-13(14)15/h8-10,17H,3-7H2,1-2H3,(H,18,19)(H,20,21)(H4,14,15,16)/t9-,10?/m0/s1 INCHIAUX=PNSVJNUIGZIODJ-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348102 SCANS=5075 60.056309 111442.671875 73.064331 39911.3125 84.076233 67646.679688 84.081299 1145724.125 84.086212 69565.539062 85.060303 32394.945312 85.065353 77552.53125 86.096916 220533.921875 92.549538 89683.460938 98.096977 48689.746094 99.092171 307465.1875 101.095016 197185.859375 103.832916 32483.566406 106.170464 31892.439453 111.091812 87068.125 114.091507 77295.609375 126.102539 404753.78125 127.086617 502982.03125 128.118164 283288.875 130.086273 356476.8125 132.101929 45995.46875 142.086472 42278.6875 144.113022 9251700.0 145.144531 550337.625 147.113327 46692.6875 152.143585 69795.132812 154.158844 810226.4375 170.15448 37433.785156 171.185455 40055.558594 172.107819 838464.0 172.122482 33696.3125 174.123688 102785.28125 188.126526 702726.5625 189.134354 11448504.0 194.165131 33507.632812 195.147949 86955.265625 196.181061 261144.375 197.164612 1283504.25 198.130234 45190.773438 198.148712 1208899.0 200.16449 46360.933594 212.175156 45179.019531 213.207245 789546.125 215.175186 183096.890625 225.160034 92030.085938 240.170105 931890.6875 241.15416 1380513.125 241.179321 73462.8125 241.204758 38315.65625 243.16983 204730.171875 244.153809 169827.53125 257.196289 134651.953125 258.180542 554024.3125 259.211029 38572.855469 261.181488 71083.96875 270.815948 33777.289062 286.175903 280114.5625 303.130371 170503.625 303.202118 23222258.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348103 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-9(11(18)19)5-3-4-6-16-13(14)15/h8-10,17H,3-7H2,1-2H3,(H,18,19)(H,20,21)(H4,14,15,16)/t9-,10?/m0/s1 INCHIAUX=PNSVJNUIGZIODJ-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1917 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348103 SCANS=5076 60.056381 12107.370117 62.315029 2898.800537 64.06739 3050.857422 64.719307 2937.099121 67.790558 3262.902832 73.064453 8880.274414 75.799271 7444.197266 84.076241 8495.402344 84.081337 147932.953125 85.065117 13022.082031 86.071823 8957.733398 86.096977 38171.308594 92.549103 7401.889648 92.554604 6604.348145 96.081146 7876.911621 99.092194 54237.375 101.095177 31062.392578 102.091347 4281.046875 111.091988 9935.385742 112.111732 5652.95166 114.091476 10432.286133 120.872849 3980.258545 126.102692 77221.328125 127.086548 78389.164062 128.118164 55742.117188 130.086349 54810.222656 132.101883 6972.195801 133.084808 4120.046387 143.173782 3463.291748 144.089661 11569.277344 144.113022 1341021.0 144.752792 3521.498535 145.144501 67620.179688 147.112045 4156.498047 152.142426 6521.597168 154.14621 4593.630371 154.158859 142526.21875 155.080994 5281.719238 156.112717 4794.949219 170.15509 3709.035645 171.186157 7396.036621 172.096085 3194.687744 172.107941 121544.953125 172.122818 5959.844727 173.116211 11921.397461 174.090775 5993.205566 174.12413 21896.328125 179.154495 4224.270996 188.126541 104921.078125 189.099136 13127.130859 189.107086 10925.408203 189.134384 1934718.75 189.169678 11272.124023 195.149124 9060.541016 196.180542 43852.914062 197.164612 181041.4375 198.130203 5864.192383 198.148773 130815.414062 200.164429 8008.49707 212.17485 5597.950195 213.207108 170733.578125 215.174896 20894.169922 225.158615 20797.505859 240.170319 153451.0625 241.154297 142811.0625 241.201874 6209.884277 242.186157 4917.023438 243.169601 25827.613281 244.153061 20543.775391 257.19693 43048.34375 258.180847 58253.660156 259.213654 8601.266602 261.180176 15422.285156 286.175354 49547.570312 303.130707 25429.673828 303.202179 3584922.75 303.258148 16721.53125 303.274628 21424.179688 303.295349 10317.021484 END IONS BEGIN IONS TITLE=CCMSLIB00016348104 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-9(11(18)19)5-3-4-6-16-13(14)15/h8-10,17H,3-7H2,1-2H3,(H,18,19)(H,20,21)(H4,14,15,16)/t9-,10?/m0/s1 INCHIAUX=PNSVJNUIGZIODJ-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348104 SCANS=5077 50.21764 2056.030762 59.069321 1995.678833 60.05629 5773.283203 73.064056 2955.90918 84.076279 4377.049805 84.081306 59202.359375 84.405312 2190.990479 85.065247 5827.203613 86.096901 14919.228516 92.553383 7336.362305 93.63913 2577.841797 98.096992 2938.860107 99.091942 21622.716797 101.095306 12198.995117 102.09182 2563.247559 105.738167 2270.745117 114.09156 3660.588135 126.102608 24224.335938 127.0867 29203.041016 128.118179 22376.373047 130.086273 24337.042969 132.102173 3474.777832 142.158585 3450.440186 144.112976 532251.4375 145.144379 28072.304688 154.158737 58999.574219 171.184921 3021.844238 172.093887 3804.0625 172.107895 43551.839844 174.123566 12084.354492 188.126419 43307.945312 189.134323 728495.8125 195.149384 2843.39917 196.180573 21149.960938 197.164612 66528.804688 198.148575 64449.746094 200.164978 3205.094727 212.176208 2974.160889 213.20694 62965.335938 215.175156 5985.859863 216.064636 3781.865479 225.160004 9108.970703 240.170059 57816.558594 241.154022 51371.09375 241.201126 3535.803223 242.184128 2404.191162 243.170975 11762.110352 244.153641 10129.100586 257.196716 12771.708008 258.181 20735.146484 261.180084 4606.896484 262.071503 3046.709229 286.174866 16226.391602 303.131042 8370.761719 303.202057 1288132.875 303.257385 6487.724609 303.271484 5698.228027 END IONS BEGIN IONS TITLE=CCMSLIB00016348105 PEPMASS=325.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O4/c1-8(2)7-10(12(20)21)17-9(11(18)19)5-3-4-6-16-13(14)15/h8-10,17H,3-7H2,1-2H3,(H,18,19)(H,20,21)(H4,14,15,16)/t9-,10?/m0/s1 INCHIAUX=PNSVJNUIGZIODJ-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348105 SCANS=5078 52.778229 8533.430664 60.374481 6978.400879 70.723038 8873.395508 81.294571 11499.631836 84.081459 20669.845703 90.976997 16756.154297 92.55056 33477.300781 105.260231 7953.109863 106.062973 17981.802734 126.102631 25927.730469 128.118835 12686.532227 136.085007 9646.571289 144.113159 24368.078125 147.002808 11684.857422 148.084213 96619.578125 149.068512 113436.257812 150.052139 30620.123047 150.09993 18639.117188 151.083847 73489.023438 152.068161 78570.445312 154.083542 116870.164062 154.566681 9315.392578 158.963455 11715.505859 166.094803 511566.5 167.126373 65889.335938 169.094498 35259.953125 174.030884 10644.286133 175.093948 10611.456055 176.062744 10476.567383 176.079132 789733.8125 177.063492 61431.5625 192.074188 14853.981445 192.14003 10150.725586 193.081268 7927.243652 193.086014 9188.356445 193.10582 185047.90625 193.167282 35479.074219 194.089752 517508.875 196.105499 54570.558594 210.107422 13907.505859 211.07486 22770.234375 211.11618 3600344.75 218.162811 21346.484375 220.131287 21506.757812 229.129364 9797.388672 235.164795 15682.146484 235.188843 444213.21875 236.173492 26687.087891 237.156311 28067.378906 262.152466 35241.105469 263.184448 48219.828125 265.151733 179284.765625 266.135529 43323.355469 267.982635 10392.786133 279.178711 451183.03125 280.163086 15410.549805 281.192261 19126.730469 283.162354 152645.359375 290.145935 30557.097656 298.042542 13171.158203 307.172974 62820.367188 308.157349 380614.15625 325.082458 15687.004883 325.103973 42655.578125 325.183929 6354252.0 325.245789 21232.007812 325.264496 42874.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016348106 PEPMASS=246.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H19NO5/c1-6(2)3-8(10(14)15)12-5-7(13)4-9(12)11(16)17/h6-9,13H,3-5H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=BXEJAEOJRCMOEU-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348106 SCANS=5079 50.031368 4914.602051 50.040401 2613.918701 57.89917 1794.316895 61.395741 2344.760742 64.763733 2224.567627 64.860184 1910.036621 65.177391 2070.121826 69.070618 2646.290771 71.086166 9164.911133 86.060638 11849.651367 86.096947 39142.363281 88.039757 37459.304688 92.548309 2618.459717 92.553261 4821.135254 98.096832 21841.048828 111.044197 3842.553955 112.076027 3039.977783 112.112267 4805.599121 116.070992 4459.311523 136.111969 4702.410156 141.519257 2649.645264 144.06543 59310.898438 144.101547 20332.349609 154.123413 15697.146484 154.158813 384000.53125 158.080963 15206.579102 172.060013 4315.04248 172.132935 26057.710938 172.169891 12366.847656 181.988815 8427.299805 182.117462 15303.705078 187.152054 3904.712402 200.001251 11175.265625 200.089111 10643.558594 200.113403 25202.679688 200.127899 1541829.625 200.150925 29455.900391 200.164154 1422117.875 200.19519 5398.730469 200.202805 9152.795898 211.134201 3107.657471 228.123672 3773.037354 229.143921 2692.739746 246.133286 407072.4375 246.169586 244582.9375 246.197388 7077.253906 246.220047 11324.396484 246.243027 3964.077148 END IONS BEGIN IONS TITLE=CCMSLIB00016348107 PEPMASS=246.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H19NO5/c1-6(2)3-8(10(14)15)12-5-7(13)4-9(12)11(16)17/h6-9,13H,3-5H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=BXEJAEOJRCMOEU-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348107 SCANS=5080 50.03133 3225.64917 50.04044 2165.052246 54.454948 1799.590698 60.045441 1966.665771 68.057533 1907.68103 71.086021 9310.719727 72.947609 2598.00708 74.766907 2292.913574 75.658234 2258.204346 86.060638 11881.476562 86.097076 26809.476562 88.039864 23200.902344 92.549843 3148.30249 98.097054 11366.65625 105.069733 5834.519531 106.081253 2264.389404 111.044273 7085.729492 112.112343 2542.201172 115.517822 2474.502441 116.070877 3525.76709 136.111816 5792.143066 144.065598 57625.140625 144.076462 1429.104858 144.102112 16964.261719 154.122833 23237.404297 154.158875 249920.015625 158.081039 9641.648438 172.060379 15943.134766 172.133072 20930.994141 172.169632 7107.845703 178.054291 2478.84375 182.11763 20589.912109 193.121567 2931.515137 199.999786 4869.177246 200.078903 2924.490479 200.128036 1558947.125 200.150909 22718.933594 200.164307 969188.9375 200.202759 7578.911621 228.122818 14947.537109 246.080872 3114.170898 246.133347 506317.90625 246.169785 172512.109375 246.222137 10066.292969 246.243378 4770.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016348108 PEPMASS=312.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO6/c1-8(2)5-10(14(19)20)16-11(15(21)22)6-9-3-4-12(17)13(18)7-9/h3-4,7-8,10-11,16-18H,5-6H2,1-2H3,(H,19,20)(H,21,22) INCHIAUX=OGBWAYZWVNSIMG-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348108 SCANS=5081 53.559151 3052.029541 53.908901 3390.79126 53.993111 3167.444824 59.630489 3225.837402 66.533501 7150.400879 71.058563 3452.263916 75.279007 3784.880127 86.097 261320.125 86.101196 2878.0 91.055099 8733.060547 107.049454 16958.054688 110.399269 3986.88623 111.044441 42312.949219 111.882919 4485.593262 117.025414 3826.984863 117.033913 4963.073242 119.049301 15766.56543 123.04393 27421.416016 132.02916 12815.010742 132.094055 4336.682129 132.101868 195003.328125 135.043961 300684.75 137.05957 274936.90625 139.038834 596155.125 143.048996 4841.477051 144.10173 18779.070312 146.060272 4966.662598 151.062653 341719.21875 152.070526 192184.078125 153.054535 16552.380859 161.059525 9921.392578 163.038788 179399.84375 163.052795 4549.287598 164.070343 183403.59375 178.085785 21870.035156 181.049316 420886.34375 189.092743 4544.628418 193.04982 31250.8125 198.075577 12955.197266 203.106033 14799.047852 207.102264 6433.751953 210.076096 70577.3125 220.132935 963802.3125 222.149292 10795.389648 238.142685 32716.351562 248.127762 24045.138672 249.111328 15383.489258 266.078217 27614.884766 266.138275 4011287.0 266.197052 22833.140625 312.143585 963707.25 312.360413 9970.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016348109 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-7(2)5-9(11(14)15)13-10(12(16)17)6-8(3)4/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17) INCHIAUX=SWGOKKKEVJFOOL-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348109 SCANS=5082 50.040451 4525.840332 52.001209 1998.345459 59.291401 2018.168091 60.05378 3679.548096 60.056469 40822.894531 61.053589 4429.140625 61.059681 5001.682129 61.79755 1992.278564 69.070663 2953.398193 70.184349 1937.084595 71.086197 13693.397461 71.539871 1978.143066 72.081467 29465.513672 73.084709 14845.104492 74.357582 2210.155273 79.661247 2077.617676 86.097008 57715.320312 88.03978 39459.542969 92.548889 3373.559082 92.554047 3811.562012 97.076393 17763.177734 98.079643 10449.928711 98.096916 27714.306641 111.044319 2980.594482 112.112053 6141.009766 114.102814 277314.21875 115.099548 28783.90625 115.10627 207872.0625 129.168259 2513.401123 131.129105 100967.109375 132.133392 69024.695312 140.143112 61980.855469 141.146744 159820.484375 144.065552 5358.390137 144.1017 26265.765625 154.158844 514277.6875 158.173569 2731.62207 172.169479 17315.410156 175.096939 4450.945801 178.053391 12901.878906 181.283051 2562.26709 182.117737 3090.975098 183.149475 2288.453369 183.168732 12578.415039 184.152573 11242.083008 186.148605 83939.15625 187.15213 372370.78125 190.354538 2524.649902 200.128204 144945.265625 200.164276 1900463.125 200.187057 6094.478027 200.194794 23299.330078 201.178375 6958.077637 211.162704 3264.010742 229.173569 69919.265625 234.679352 2595.824707 246.115097 3988.175537 246.135147 29796.679688 246.170029 374188.59375 246.199722 1268261.0 246.252487 8582.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016348110 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-7(2)5-9(11(14)15)13-10(12(16)17)6-8(3)4/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17) INCHIAUX=SWGOKKKEVJFOOL-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348110 SCANS=5083 50.031239 7517.952637 50.040451 3146.36792 51.981579 1900.202026 55.974388 2677.755615 64.956932 2223.550293 66.207413 2092.000244 68.0504 3117.059814 68.915932 2508.131104 69.070679 3132.570801 71.086182 9533.696289 76.499039 2828.390381 86.060608 20659.445312 86.097038 35477.074219 88.039848 35600.183594 90.504097 2454.228516 92.550346 7905.224609 94.065666 2647.151367 98.096809 20267.972656 99.743019 2615.58374 105.069557 2608.08374 111.044083 3286.729736 112.076424 3407.056885 112.112396 6380.860352 116.070702 9931.375977 128.108536 2715.544678 130.084686 2437.453125 132.904984 2916.106201 136.111908 10278.166016 140.070679 4445.616699 144.053864 3933.574219 144.06546 121982.539062 144.074203 2530.812256 144.101898 24276.685547 154.122879 30830.851562 154.158813 359516.8125 154.171875 6264.492676 158.08107 35964.261719 172.060013 12385.457031 172.133179 49537.066406 172.146973 5193.412598 172.169434 12193.521484 181.9879 3599.268066 182.117645 24277.816406 199.999847 7761.144043 200.079544 4757.096191 200.088699 21541.056641 200.12796 3174872.5 200.150726 29930.832031 200.164124 1321363.875 200.193939 2949.776611 200.202682 12878.53418 228.122375 6582.708984 246.081085 7228.946777 246.133102 937261.8125 246.169769 210294.578125 246.222046 8053.700684 246.243256 5435.942871 END IONS BEGIN IONS TITLE=CCMSLIB00016348111 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-7(2)5-9(11(14)15)13-10(12(16)17)6-8(3)4/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17) INCHIAUX=SWGOKKKEVJFOOL-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348111 SCANS=5084 50.040451 15797.194336 56.010921 7053.494629 57.495991 6430.384277 59.904949 6953.446777 66.306618 7122.006348 69.070671 14151.658203 71.08622 81828.414062 80.180817 7266.070312 86.096977 226903.5 88.039879 213683.28125 88.309883 7528.510742 92.547836 18876.273438 92.554207 30837.019531 98.096771 113481.351562 98.770157 8283.951172 112.112106 39359.664062 121.557838 8198.03125 126.091789 11191.129883 128.071609 8948.514648 132.159683 7700.041504 137.768463 7562.874023 144.101669 112574.929688 154.158875 2307515.25 160.075485 9957.939453 161.080429 41193.484375 172.169312 62451.867188 175.097717 108350.03125 181.098877 11557.883789 182.153275 46636.488281 200.114975 23268.216797 200.125793 60958.4375 200.133636 50898.800781 200.164337 8353100.5 200.195282 44249.308594 200.202927 59331.570312 209.130768 9983.986328 246.097824 13813.779297 246.169769 1189786.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348112 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-7(2)5-9(11(14)15)13-10(12(16)17)6-8(3)4/h7-10,13H,5-6H2,1-4H3,(H,14,15)(H,16,17) INCHIAUX=SWGOKKKEVJFOOL-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348112 SCANS=5085 56.05032 4635.143066 57.070648 3561.997314 69.294121 1568.960327 74.060654 6610.457031 77.446007 2322.851074 84.045036 2808.265381 85.065437 2815.197998 85.085701 2254.171143 85.101738 29924.367188 92.550697 5970.072754 94.631577 1783.472412 98.060493 5453.136719 101.053619 2118.185303 102.048401 2464.207031 102.055344 108230.273438 111.044319 4009.871338 114.127899 5960.452637 115.131447 6277.724121 116.070778 6968.437988 120.065712 20975.398438 121.064781 2144.342773 139.279404 1915.68042 139.505142 2067.875244 140.106842 36287.972656 144.065506 35948.824219 144.08075 3732.52417 145.048981 3909.331543 145.084427 2810.980713 148.075302 2802.660889 154.122604 2161.334229 158.117706 16167.174805 161.081329 3782.351562 162.075928 53216.859375 172.133331 8036.485352 174.090759 4076.87085 175.098236 5595.956543 178.052719 1901.443481 182.154282 5187.835938 186.112595 42218.097656 186.148621 37336.105469 187.087555 3749.597656 188.069839 2559.13623 199.13147 4007.368408 200.128387 3640.659668 200.164413 16222.569336 204.122894 6575.37207 204.150192 2500.77832 217.142487 2743.098633 219.25679 2012.517944 228.122803 57663.574219 229.14119 9579.011719 246.035416 4179.408691 246.113281 7735.726074 246.170166 122824.007812 246.196274 8805.634766 246.220856 14542.810547 246.244339 1838.554565 END IONS BEGIN IONS TITLE=CCMSLIB00016348113 PEPMASS=254.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C9H19NO5S/c1-7(2)6-8(9(11)12)10(3)4-5-16(13,14)15/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14,15) INCHIAUX=WMOUPYZKMIHAQV-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348113 SCANS=5086 50.58469 1590.186768 55.436211 1584.774292 66.988403 1599.175537 75.617218 1847.915161 75.960182 1912.311279 81.228333 2121.119873 81.323334 2078.037842 88.793129 2233.78418 92.34053 1900.581421 92.550438 2737.662598 92.906807 1964.713379 105.070374 11520.714844 122.02729 7063.657715 152.037064 13911.166992 165.303391 2549.911133 166.053421 14649.633789 166.065704 2683.261963 190.1586 2155.956543 208.09996 485177.8125 254.077637 4490.084961 254.105103 158268.65625 254.189682 25313.607422 254.212967 2417.748779 254.248215 2540.9375 254.283676 5297.23584 END IONS BEGIN IONS TITLE=CCMSLIB00016348114 PEPMASS=276.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C9H19NO5S/c1-7(2)6-8(9(11)12)10(3)4-5-16(13,14)15/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14,15) INCHIAUX=WMOUPYZKMIHAQV-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348114 SCANS=5087 51.572361 1725.621094 54.72086 2174.316162 56.05024 6737.179199 62.318291 2114.302734 68.050034 7149.095215 69.070587 15180.620117 72.568367 1868.210815 73.065353 3714.854736 74.060539 3297.125244 86.060707 3097.176514 86.097092 12544.592773 87.044594 5878.568359 87.080772 3626.299072 92.551964 5796.221191 96.22744 2052.486328 97.065033 7773.937012 97.101128 4486.105957 102.055351 45300.15625 107.085892 4093.06543 110.060303 2341.054688 114.047417 4214.057617 114.05513 58936.964844 116.071297 2393.05127 118.282097 2039.701782 121.064957 2300.351074 121.446053 2158.807617 124.112167 62747.964844 126.091293 18452.707031 126.120049 2625.170898 126.127907 28630.3125 130.085892 2485.340332 132.065155 5188.199219 142.049789 5439.467285 142.086227 3431.529053 142.122467 84897.804688 144.080688 4032.563721 144.101715 33050.992188 144.992874 16085.75293 145.049759 11784.853516 145.083481 6755.804199 145.44574 2178.122803 152.106537 8681.03125 154.085251 7698.972656 160.06015 29674.615234 170.117325 326807.4375 172.096573 13494.158203 174.076508 2780.263672 174.755859 2463.206543 184.132736 15070.058594 188.127945 417776.25 198.11232 87321.515625 216.122787 518515.75 230.081909 109542.71875 230.138702 174429.0 234.133484 41293.589844 258.13266 5283.595703 272.374084 2296.695557 276.087708 67965.148438 276.143799 128641.429688 276.168854 3687.525879 276.195251 4458.349609 276.236633 3745.314453 276.267365 25548.931641 END IONS BEGIN IONS TITLE=CCMSLIB00016348115 PEPMASS=271.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C9H19NO5S/c1-7(2)6-8(9(11)12)10(3)4-5-16(13,14)15/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14,15) INCHIAUX=WMOUPYZKMIHAQV-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348115 SCANS=5088 54.173321 1552.283203 54.466259 2066.177979 63.539791 1846.150513 65.579063 2051.585449 87.514214 1729.03833 90.020233 1767.593994 91.452339 1826.444336 92.550987 7679.870605 96.635727 1938.874023 120.913628 2124.856445 152.037354 4264.349121 166.053009 3137.252441 181.152374 2181.626709 208.099884 273767.125 230.082367 3632.155518 254.105118 261070.984375 271.28476 2460.626465 271.318512 9553.31543 END IONS BEGIN IONS TITLE=CCMSLIB00016348116 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-6(2)5-9(11(15)16)13-10(12(17)18)7(3)19-8(4)14/h6-7,9-10,13H,5H2,1-4H3,(H,15,16)(H,17,18)/t7-,9?,10+/m1/s1 INCHIAUX=ZNPQTKAQJMHPQS-ZVNPMWNISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348116 SCANS=5089 54.53783 2219.162598 56.050171 14348.111328 57.070801 3666.480957 59.05003 2408.022461 59.061138 2496.632324 68.050377 16699.175781 69.070587 23439.365234 70.065948 3839.07251 74.024437 4932.089355 74.060837 23912.214844 75.420433 2362.817383 81.290123 2550.413086 82.065887 3987.365967 83.086082 5993.286621 84.044952 6781.807617 84.080963 2543.239746 84.990082 2415.769287 86.060654 5526.09375 86.097 23972.054688 87.044739 9374.833008 87.080978 6395.269043 88.039963 37623.636719 89.043167 7636.418945 92.551964 14568.381836 97.065079 6347.912109 97.10141 2747.537842 101.023773 10777.058594 102.055328 152780.171875 107.085579 5229.664062 110.06002 2985.033447 111.5065 3145.538818 111.576187 3316.656738 112.112373 68574.34375 114.055191 96222.710938 115.076187 6471.224609 116.070976 5019.742676 117.055359 2742.939697 117.069847 2797.05957 119.069397 4155.785156 120.065628 32363.464844 124.102989 3915.369629 124.112221 114092.6875 124.119308 2153.81958 126.055183 2822.286377 126.091599 24055.931641 126.127693 50276.542969 128.070724 3784.164551 130.086197 6221.790527 130.122589 21412.572266 132.065353 10372.525391 132.080704 41800.546875 133.084167 49992.261719 142.04953 14209.604492 142.122604 139649.515625 144.080734 653563.9375 144.099716 63467.308594 144.111465 2879.143311 145.04953 14740.213867 145.084183 971236.75 145.092957 10608.305664 145.103287 14527.5 152.106689 19156.816406 154.086594 5266.437988 157.714752 2550.526611 158.117462 183426.015625 160.060379 45331.84375 160.073486 5748.030762 170.117386 581949.1875 172.09642 24025.908203 172.133896 3478.201904 174.076019 9266.946289 175.097397 9200.703125 176.127853 58604.839844 184.060333 4348.898926 184.13327 27146.863281 188.128021 596245.375 198.093781 3311.591309 198.11232 142742.640625 216.122879 749215.8125 220.081009 22770.330078 230.114273 5075.778809 230.138474 359517.78125 234.133423 48747.488281 235.159058 3591.217529 258.133118 7045.95459 276.143494 438812.4375 276.177582 106673.179688 276.266846 17423.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016348117 PEPMASS=334.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H23NO8/c1-8(2)7-10(14(21)22)15-9(13(19)20)5-6-23-12(18)4-3-11(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17)(H,19,20)(H,21,22)/t9-,10?/m0/s1 INCHIAUX=IGMHFVGSUQSXIN-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348117 SCANS=5090 63.331261 1904.104492 64.598473 2383.405029 73.029037 2211.224121 80.681862 2106.313965 88.039658 3058.344727 92.549316 5419.675781 92.555328 5009.65918 98.096893 7723.667969 101.023499 8936.541992 102.055428 4593.131348 114.055107 27069.529297 117.761261 2387.24707 124.112007 26643.835938 128.070389 8300.550781 132.028915 2771.570068 140.037231 4687.481934 142.122559 19950.925781 152.847214 2215.779541 158.116867 6517.883301 170.117279 405587.1875 184.001205 40806.476562 188.127853 124598.039062 203.053711 3388.227295 216.122787 91480.171875 234.13324 38786.09375 242.972595 2571.518799 251.987762 2877.977051 288.118378 2798.14917 288.143494 189874.734375 334.148895 117914.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016348118 PEPMASS=356.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H23NO8/c1-8(2)7-10(14(21)22)15-9(13(19)20)5-6-23-12(18)4-3-11(16)17/h8-10,15H,3-7H2,1-2H3,(H,16,17)(H,19,20)(H,21,22)/t9-,10?/m0/s1 INCHIAUX=IGMHFVGSUQSXIN-RGURZIINSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348118 SCANS=5091 57.441959 2264.679932 58.713558 1937.615845 69.953537 2018.115967 92.548561 5061.018555 92.55455 5324.361328 115.222603 2223.458984 141.01561 11972.896484 154.083328 3110.18335 166.082687 2972.032959 183.06871 2349.042236 184.00145 12760.737305 192.100342 2453.623779 197.041962 42319.675781 210.109543 5124.722656 224.052292 14808.861328 225.035858 2839.644287 238.104736 8455.916992 242.062912 90672.515625 248.12529 8239.661133 256.114746 8807.995117 266.136871 4527.699707 310.125671 6121.76709 331.652069 2469.285645 346.326904 2270.536621 356.130707 267062.25 360.197968 2669.896729 END IONS BEGIN IONS TITLE=CCMSLIB00016348119 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-11(2)10-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17) INCHIAUX=SNOWOOKUBDBOKX-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348119 SCANS=5092 51.023899 1210450.125 51.76152 497161.9375 55.367569 537189.6875 56.050789 851696.75 59.040329 1082101.625 63.39727 586724.0 70.439247 580096.6875 77.03965 2111275.25 78.047058 593480.75 79.054832 4355706.0 86.096947 10524734.0 87.372742 677368.0625 88.040031 2690961.25 92.548302 1208688.75 92.55423 1527799.875 95.04966 1940915.625 103.054626 4601917.0 105.038948 1012434.0 105.047218 1050029.875 105.055733 5117354.5 105.070236 677457856.0 105.081963 1924465.375 105.085083 4518185.0 105.097542 825034.75 117.070137 682940.0 129.757492 581101.875 134.096298 7154091.5 144.102066 1782809.875 146.096817 816596.3125 148.112503 1151909.375 149.884155 740909.1875 190.113007 1378700.875 190.123596 4754920.5 190.130692 5105073.5 190.158875 619308416.0 190.187775 1931610.75 190.19487 4337714.0 236.114899 3938833.0 236.125351 3159872.75 236.16423 531692832.0 236.204025 2398063.5 236.213562 3385668.5 236.227814 1332564.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348120 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-11(2)10-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17) INCHIAUX=SNOWOOKUBDBOKX-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348120 SCANS=5093 51.023811 653336.0 53.174599 463687.875 58.82259 536110.5 59.040211 548454.0 61.470428 501754.0 68.560997 563839.8125 77.039352 1646581.125 79.055054 2636898.0 86.096893 9232625.0 88.039932 1834806.625 89.525787 590695.625 92.551918 1565791.875 98.543953 569819.3125 103.054581 3253253.0 105.055519 3416503.0 105.070213 497079584.0 105.081612 1860552.0 105.08506 3579369.5 105.101837 887042.5625 120.376968 609503.1875 134.096436 5055560.5 144.101639 1424784.625 146.095047 747934.875 148.112442 939499.8125 190.113007 1026924.4375 190.123444 3563896.0 190.130432 3060556.75 190.158813 444290304.0 190.187546 1961210.625 190.194824 3254669.75 197.45636 693214.9375 224.295624 713336.1875 227.301559 581400.6875 236.114655 2831687.75 236.126282 1446323.75 236.164139 371762400.0 236.21347 2967054.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348121 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C16H22N2O3/c1-10(2)7-15(16(20)21)17-6-5-11-9-18-14-4-3-12(19)8-13(11)14/h3-4,8-10,15,17-19H,5-7H2,1-2H3,(H,20,21) INCHIAUX=NSVBTNVJYCPFPZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348121 SCANS=5094 56.953651 62399.976562 67.339012 65523.347656 75.242073 69168.679688 88.034538 147873.5 88.039864 2578771.25 92.550789 91615.46875 96.761253 74963.484375 105.070488 90160.1875 115.054199 402689.90625 117.057358 275069.875 130.064896 125399.15625 132.080719 1679888.625 133.051331 127834.101562 133.064453 197397.578125 134.059738 1082831.75 142.065506 190299.828125 143.072815 100589.226562 144.080414 245930.765625 144.101776 1497202.875 148.075562 10846213.0 159.067825 229700.71875 159.095764 105619.320312 160.015976 131316.5625 160.032257 265073.59375 160.039902 587772.125 160.047623 1295174.625 160.054138 1127023.375 160.075577 197914864.0 160.097641 1010735.25 160.103195 1292495.25 160.127304 275212.03125 160.151077 99684.828125 179.391647 87445.796875 220.116455 94130.257812 245.164886 332410.09375 291.169891 9474713.0 291.20401 182810.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348122 PEPMASS=313.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C16H22N2O3/c1-10(2)7-15(16(20)21)17-6-5-11-9-18-14-4-3-12(19)8-13(11)14/h3-4,8-10,15,17-19H,5-7H2,1-2H3,(H,20,21) INCHIAUX=NSVBTNVJYCPFPZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348122 SCANS=5095 78.287117 5468.851074 80.546303 3449.220215 97.959053 4026.100342 98.722847 3751.254395 103.571411 3017.911621 104.070557 3450.427734 110.021423 7122.129395 110.028481 3032.276123 118.08638 7071.35498 121.818916 2989.884277 136.061462 9294.662109 144.081055 3883.902832 154.071426 6830.032227 154.083664 108890.195312 160.062805 6006.324219 160.075516 96861.835938 166.049179 4531.228027 166.069138 5679.593262 166.083679 199260.15625 166.094864 4566.657227 170.264832 3355.127441 174.091187 10106.973633 177.049469 10923.742188 178.08931 33394.894531 181.05957 3809.569824 182.057327 45361.015625 184.093674 4352.29248 193.061035 5198.263184 196.100113 12819.072266 199.084015 435809.5 200.165085 3742.591064 223.083878 4296.334961 249.123352 4540.728027 251.226974 3917.826172 267.09726 3033.543457 267.148071 26192.458984 267.224976 8002.063965 290.068176 3865.780762 295.13797 13403.631836 303.797943 3153.037598 313.075226 11431.214844 313.151642 1835933.5 313.212799 10165.381836 313.228058 22554.171875 313.253448 4897.764648 END IONS BEGIN IONS TITLE=CCMSLIB00016348123 PEPMASS=240.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C8H17NO5S/c1-6(2)5-7(8(10)11)9-3-4-15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H,12,13,14) INCHIAUX=MTXIWQXDXTVCEW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348123 SCANS=5096 50.618259 1889.256714 50.795319 1787.948853 56.050591 1808.207397 64.499947 1976.919556 70.065804 3342.198486 91.054604 3029.72876 92.552757 2255.205078 105.070091 10874.451172 108.011627 57129.550781 112.111992 2244.733398 120.011124 6835.290039 134.02623 2775.003906 138.021805 222347.96875 138.03093 5935.849609 152.037521 66593.804688 175.985077 2971.733643 180.149277 5326.049805 194.016144 2746.254639 194.084259 2181606.0 194.113602 10102.845703 194.121399 15904.150391 194.131012 7472.063965 200.820496 2177.85083 240.089447 327157.25 240.174118 34925.855469 240.231033 3246.490967 240.267929 12408.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016348124 PEPMASS=262.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C8H17NO5S/c1-6(2)5-7(8(10)11)9-3-4-15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H,12,13,14) INCHIAUX=MTXIWQXDXTVCEW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348124 SCANS=5097 52.183392 1485.050781 63.04781 1701.986816 65.656464 1841.602173 70.86515 1643.467896 87.421387 2085.866943 88.273003 1804.096069 90.977043 8715.039062 92.552567 3144.533203 105.070442 15298.561523 118.065231 3109.348633 122.096474 3051.143555 148.003983 2107.754639 148.038971 15550.310547 170.190292 2547.384033 189.137283 3571.38623 216.066284 246642.609375 216.159744 4316.810059 220.934265 2515.854492 227.127228 3045.085449 234.07695 2787.913818 245.145569 10915.508789 262.071747 64295.34375 262.106384 16544.355469 262.180206 2904.720215 262.220612 4003.665039 262.252472 18582.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016348125 PEPMASS=257.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C8H17NO5S/c1-6(2)5-7(8(10)11)9-3-4-15(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H,12,13,14) INCHIAUX=MTXIWQXDXTVCEW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348125 SCANS=5098 51.777149 1822.167847 60.021389 3542.062256 60.447182 2032.294678 66.536087 2065.858643 77.734688 1989.568848 80.74543 2442.765869 84.081413 4825.041504 86.097389 3378.725342 89.407097 2472.688965 92.552269 15705.84668 105.09359 2277.610352 108.004646 2963.463623 108.011703 36662.925781 108.658852 2250.536865 126.022263 2625.127686 126.10289 3400.140137 126.462952 2438.275879 138.021774 139121.53125 152.037613 37673.941406 154.159393 7346.599609 194.047333 20997.291016 194.055939 15636.628906 194.084427 2919779.75 194.121262 18996.607422 213.207275 7982.100586 216.065872 6062.331055 240.025436 4514.001953 240.038422 11350.816406 240.089676 1895143.875 257.303345 6541.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348126 PEPMASS=275.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H22N2O2/c1-11(2)9-15(16(19)20)17-8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,17-18H,7-9H2,1-2H3,(H,19,20) INCHIAUX=IOAAAKBMZQUUGW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348126 SCANS=5099 54.627022 63536.589844 59.109852 67719.859375 62.452271 65338.125 68.616989 90453.75 72.885902 83377.375 88.039841 5439979.5 88.044456 73797.054688 92.549393 164021.328125 115.054268 179953.9375 116.107246 226163.28125 116.189377 86029.625 117.057579 151262.046875 117.069847 428390.9375 118.065163 728956.125 129.056946 114163.640625 132.080719 10611578.0 143.073105 395942.125 144.043808 222559.875 144.050415 432048.625 144.056976 1369922.625 144.061783 882630.875 144.080673 180157520.0 144.100143 4105296.25 144.111389 368514.5625 144.125488 217141.09375 145.064163 159904.71875 162.091934 107244.929688 174.090942 1569807.0 190.158905 196284.953125 203.065186 79933.875 219.141052 125370.015625 228.138 430565.125 229.169739 320007.03125 236.164307 137720.46875 258.147888 278427.625 275.174957 9562399.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348127 PEPMASS=275.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H22N2O2/c1-11(2)9-15(16(19)20)17-8-7-12-10-18-14-6-4-3-5-13(12)14/h3-6,10-11,15,17-18H,7-9H2,1-2H3,(H,19,20) INCHIAUX=IOAAAKBMZQUUGW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348127 SCANS=5100 63.023842 97812.078125 65.039909 66591.039062 65.594704 87254.992188 88.039864 7151003.0 88.044189 102201.554688 89.039284 121022.453125 91.054741 115058.351562 92.548828 86318.015625 92.553574 167975.671875 98.097168 107165.570312 105.256882 96626.882812 115.054581 342504.8125 116.107246 302749.8125 117.057404 213040.015625 117.070084 775488.625 118.065193 1133604.75 132.08075 14077064.0 132.091187 190894.296875 143.072937 617602.5 144.029251 200880.53125 144.043823 307900.5625 144.050171 563428.0 144.057022 1874760.375 144.061874 1126629.875 144.080704 239760912.0 144.100372 5278967.0 144.11145 446356.0625 144.125214 265347.5625 145.064514 194502.40625 155.05983 159165.703125 158.118042 176017.59375 229.17012 448555.5625 275.175018 13464603.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348128 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-10(2)9-13(14(17)18)15-8-7-11-3-5-12(16)6-4-11/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18) INCHIAUX=UDKPNQINXBLXRA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348128 SCANS=5101 57.46431 9289.925781 63.039001 13417.99707 65.039421 10286.894531 66.114616 9067.902344 77.039749 30583.117188 83.060921 22555.259766 86.097023 116062.039062 91.05471 582991.75 92.057999 11893.344727 93.070343 245680.296875 95.049393 40103.921875 95.061028 12573.476562 102.055229 22286.15625 102.091927 9966.81543 103.054581 118518.34375 105.070183 1165007.25 111.569832 11024.426758 112.086884 12311.353516 120.080963 43646.117188 121.031013 12878.639648 121.046669 113930.367188 121.050819 77977.8125 121.064903 15935080.0 121.079407 83767.890625 121.083298 124320.882812 121.087891 31393.119141 122.096588 21245.132812 132.080688 350911.28125 132.101776 180754.09375 144.080566 136452.1875 145.084213 198933.171875 146.095978 21784.791016 150.090637 12908.735352 151.075378 14220.524414 168.149796 54312.417969 170.153809 74629.046875 170.188995 11020.077148 178.086151 262776.8125 178.101715 15967.360352 180.102142 48345.867188 188.142776 77377.75 192.101654 163822.671875 206.153641 1484563.5 234.112549 20188.1875 234.148483 170024.109375 252.102509 30672.5 252.117157 58954.195312 252.127213 51386.347656 252.158981 4616697.0 252.205032 144556.296875 252.24324 103292.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016348129 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-10(2)9-13(14(17)18)15-8-7-11-3-5-12(16)6-4-11/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18) INCHIAUX=UDKPNQINXBLXRA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348129 SCANS=5102 54.189651 23322.763672 55.594269 23283.927734 59.75481 25973.992188 59.758049 27957.933594 63.038738 24814.888672 64.618263 25423.455078 65.03933 26778.798828 71.075394 28843.207031 77.039284 53581.425781 81.990829 28736.673828 86.097023 198742.828125 91.054749 196731.6875 92.551567 124899.679688 93.064552 29117.705078 93.070389 584898.0625 95.049744 90507.796875 95.598267 31773.837891 103.054642 301412.71875 105.070236 606369.625 111.017891 29376.609375 121.041489 116180.640625 121.046738 243573.578125 121.050888 226031.921875 121.064949 38116004.0 121.08316 236905.453125 121.093361 30979.730469 121.213959 28510.328125 131.141281 29908.767578 132.080627 144622.96875 132.101685 474577.71875 178.086273 87073.71875 180.102524 42317.007812 206.133041 41653.800781 206.153809 2690554.5 234.149033 74942.867188 252.105087 69145.53125 252.159119 10880546.0 252.244232 113749.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016348130 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-10(2)9-13(14(17)18)15-8-7-11-3-5-12(16)6-4-11/h3-6,10,13,15-16H,7-9H2,1-2H3,(H,17,18) INCHIAUX=UDKPNQINXBLXRA-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch2_P2_E10.mzML:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348130 SCANS=5103 54.506149 5007.40625 61.43568 4026.331299 64.934013 4461.194336 77.039413 12153.569336 86.097023 48969.332031 91.054672 94362.757812 92.550552 12095.350586 93.070374 100026.15625 95.049713 12444.581055 103.054512 60111.289062 105.044678 5947.473633 105.070213 35346.675781 121.031212 11728.510742 121.046692 41355.953125 121.050697 34057.105469 121.064941 6914417.0 121.079369 44260.953125 121.083069 49980.101562 121.088081 16274.944336 121.103867 7580.466797 131.692596 5622.908203 132.101761 76055.1875 140.037552 16071.508789 177.074066 8891.696289 192.101181 14423.763672 206.153732 437797.25 230.291443 5774.932617 252.15918 1915998.25 252.244339 10464.739258 END IONS BEGIN IONS TITLE=CCMSLIB00016348131 PEPMASS=234.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC1CCCCC1)c1ccccc1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12-13,15H,2,5-6,9-10H2,(H,16,17) INCHIAUX=FLUCXTKZFLWASP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348131 SCANS=5104 51.277649 56217.675781 55.052582 105867.085938 55.055092 1193098.125 58.53624 127524.007812 59.336712 66264.882812 76.198463 65744.398438 77.039413 175420.640625 79.054764 734816.25 83.086082 7526200.5 83.093323 105154.6875 83.361748 72210.125 91.054657 211546.875 92.551903 186902.046875 95.049332 196899.203125 98.097672 81073.578125 100.112457 923534.5625 106.065399 9342688.0 107.049454 2654818.75 109.830658 75704.71875 112.112343 510140.21875 115.028084 68168.117188 123.044769 96697.054688 135.016403 140139.953125 135.022598 438960.375 135.02681 317750.90625 135.043945 63523176.0 135.060944 399998.53125 135.065491 464663.15625 135.077499 105306.796875 150.979019 70345.945312 152.045334 208187.171875 152.070435 36628460.0 153.054443 168348.203125 155.037338 85465.78125 168.486633 83667.90625 175.094971 168548.0625 176.070175 102136.773438 188.143173 4568764.0 191.384262 84354.0625 217.123611 112833.3125 234.099625 374515.84375 234.148499 56331172.0 234.19809 384357.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348132 PEPMASS=234.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC1CCCCC1)c1ccccc1 INCHI=InChI=1S/C14H19NO2/c16-14(17)13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1,3-4,7-8,12-13,15H,2,5-6,9-10H2,(H,16,17) INCHIAUX=FLUCXTKZFLWASP-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348132 SCANS=5105 52.136501 9925.50293 54.382641 9922.345703 55.052601 16846.603516 55.055069 205517.953125 56.74601 10538.874023 58.536228 15242.571289 69.39463 13841.540039 79.055054 39290.039062 82.065804 87082.242188 83.08609 1110334.25 83.093361 18403.542969 85.663643 12383.873047 90.618408 11376.443359 92.547783 12664.139648 92.552933 47527.085938 95.049606 37110.746094 98.09684 33344.578125 100.112442 37898.234375 106.065376 478651.34375 107.04937 144774.8125 110.09668 44175.121094 112.096191 44696.964844 112.112312 8304596.0 112.118187 160133.0625 112.124634 50222.515625 112.128548 63222.367188 123.035004 30591.791016 123.044121 1076572.875 123.053619 22783.876953 124.075813 92710.796875 134.060333 30540.792969 135.043945 3378348.0 137.059525 44118.695312 149.059494 35112.664062 151.062607 24047.085938 152.070435 2441440.25 158.957138 14493.84668 175.094711 137975.015625 176.097534 346431.5625 179.745132 15161.9375 181.859177 12431.670898 188.142944 269237.71875 196.09285 11237.679688 206.15329 92321.898438 216.137619 30189.716797 217.122208 60624.601562 234.148529 5992836.5 234.186096 37023.148438 234.196045 26306.525391 234.213745 17191.384766 234.221725 18055.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016348133 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC1CCCCC1 INCHI=InChI=1S/C15H20N2O5/c18-14-7-6-10(9-13(14)17(21)22)8-12(15(19)20)16-11-4-2-1-3-5-11/h6-7,9,11-12,16,18H,1-5,8H2,(H,19,20)/t12-/m0/s1 INCHIAUX=RZGJWVYCKCBMKO-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348133 SCANS=5106 55.05267 17375.777344 55.05513 322926.21875 56.765862 14553.789062 57.68396 17150.080078 65.039429 14330.199219 67.031464 13345.463867 83.086113 1701127.625 83.090309 21356.599609 90.034653 21175.039062 92.551277 96095.414062 96.198547 14531.660156 100.112717 15043.404297 100.856216 17987.513672 106.042236 17276.724609 117.044853 101007.601562 133.051727 32369.962891 135.055237 42277.304688 135.067017 14271.483398 135.998154 16137.102539 136.0392 126158.421875 146.035782 17341.697266 148.038956 79440.078125 163.049896 28930.945312 164.033997 369217.96875 168.014282 23363.929688 168.028915 783788.25 181.009094 22028.791016 181.027191 103987.109375 181.060532 16013259.0 181.086151 80629.90625 181.093903 106139.578125 186.148743 63942.488281 192.028931 48309.953125 209.055038 25950.011719 210.039429 2247416.0 222.08696 24421.908203 227.019653 52386.609375 227.065872 7729775.5 263.138916 288843.90625 268.092865 24922.517578 309.14386 6732785.5 309.217194 51090.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016348134 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC1CCCCC1 INCHI=InChI=1S/C15H20N2O5/c18-14-7-6-10(9-13(14)17(21)22)8-12(15(19)20)16-11-4-2-1-3-5-11/h6-7,9,11-12,16,18H,1-5,8H2,(H,19,20)/t12-/m0/s1 INCHIAUX=RZGJWVYCKCBMKO-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348134 SCANS=5107 53.03949 15285.938477 55.055111 821388.875 55.057281 11012.169922 55.057838 33519.035156 56.765789 33054.039062 65.039459 24101.273438 77.039528 18560.945312 77.28466 26760.664062 78.552803 13393.635742 79.441917 13350.449219 80.050133 19434.751953 83.086082 3617353.0 90.034264 31202.103516 90.761322 16001.526367 92.050034 16088.145508 92.552727 46832.550781 93.03389 41754.835938 104.049782 14258.550781 105.057953 26360.177734 106.041924 53818.996094 107.049538 33897.410156 108.044952 28035.316406 109.028877 20673.382812 117.044693 244916.78125 118.042633 17836.826172 118.052727 27873.796875 119.061203 16183.408203 120.043983 33708.304688 121.028442 22035.128906 133.051743 73804.492188 135.055191 106893.226562 135.067612 23837.269531 136.039215 313349.0 146.047394 31535.482422 148.038986 189859.140625 152.033691 20602.916016 161.520599 18375.431641 163.050323 92608.070312 164.033951 807045.75 168.028839 1806488.5 174.092087 33984.378906 180.999451 29457.003906 181.007935 47882.28125 181.018051 77162.570312 181.027328 242220.0625 181.034302 236305.453125 181.060501 33418686.0 181.08667 101716.351562 181.093933 212973.0625 181.103622 77072.96875 181.131424 34406.613281 182.044586 27527.193359 192.028717 94002.46875 192.043961 18106.619141 209.05481 59281.894531 210.039352 4539168.0 227.006317 33385.75 227.019348 116670.3125 227.028641 105906.132812 227.065811 15899246.0 227.103302 68556.71875 227.11261 118930.445312 227.12616 34435.523438 263.138458 604186.6875 263.160126 10567.323242 268.091705 34603.386719 309.068939 93673.390625 309.08667 56890.992188 309.143768 13123649.0 309.216583 85122.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348135 PEPMASS=273.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CCCCC3)c2c1 INCHI=InChI=1S/C17H24N2O/c1-20-15-7-8-17-16(11-15)13(12-19-17)9-10-18-14-5-3-2-4-6-14/h7-8,11-12,14,18-19H,2-6,9-10H2,1H3 INCHIAUX=ZTGWIRQAQFMMGS-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348135 SCANS=5108 50.43832 233386.296875 57.026051 324791.78125 59.62011 244679.046875 63.422371 352074.0625 70.065742 277938.34375 83.086113 3476855.75 91.152046 282848.53125 92.54966 743262.25 92.554764 353701.15625 97.320763 268822.71875 100.112427 387031.03125 112.096252 1115300.25 112.112312 150683584.0 130.065872 996704.9375 131.072449 740777.0625 135.857849 324168.78125 143.072906 1921532.125 144.080826 854759.125 147.08017 387866.59375 148.075623 5461681.0 155.620712 282745.65625 159.054794 188335.171875 159.067688 8979154.0 162.05513 1403389.25 162.09111 28281556.0 162.576294 331711.6875 174.02298 470303.40625 174.05954 2996682.5 174.066711 1989039.125 174.091156 430758016.0 174.122726 2424162.5 174.14978 385402.5 273.086151 290645.75 273.134521 585569.875 273.195618 88980328.0 273.255249 474803.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348136 PEPMASS=273.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CCCCC3)c2c1 INCHI=InChI=1S/C17H24N2O/c1-20-15-7-8-17-16(11-15)13(12-19-17)9-10-18-14-5-3-2-4-6-14/h7-8,11-12,14,18-19H,2-6,9-10H2,1H3 INCHIAUX=ZTGWIRQAQFMMGS-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348136 SCANS=5109 50.735882 32390.941406 51.84153 33795.523438 55.055191 67344.40625 56.06459 37691.824219 63.218769 45208.546875 68.915031 31457.433594 69.803337 44233.953125 73.645973 33539.265625 83.081573 53473.4375 83.085953 245064.71875 92.550392 95624.367188 96.11351 40234.417969 100.112518 57536.34375 104.319 39179.253906 112.096313 113032.28125 112.112289 13317557.0 126.127617 61582.203125 130.06543 67994.90625 131.0728 46926.453125 131.993744 40019.824219 132.762222 41027.390625 143.073013 116338.359375 144.080536 55630.355469 148.075424 517887.53125 151.198776 43223.683594 159.067551 605796.0 160.076523 51392.765625 162.054474 154438.140625 162.077194 94834.867188 162.091095 2564305.75 174.059555 261604.421875 174.09111 38018632.0 174.122574 213913.0625 191.083344 48895.015625 249.51442 49683.679688 256.168579 46703.800781 273.133789 75563.484375 273.195618 11707144.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348137 PEPMASS=273.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC3CCCCC3)c2c1 INCHI=InChI=1S/C17H24N2O/c1-20-15-7-8-17-16(11-15)13(12-19-17)9-10-18-14-5-3-2-4-6-14/h7-8,11-12,14,18-19H,2-6,9-10H2,1H3 INCHIAUX=ZTGWIRQAQFMMGS-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:4738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348137 SCANS=5110 53.659351 1707.870361 58.324471 1908.038086 64.727577 1720.09729 83.08593 6954.751953 92.548851 2306.577881 92.553818 3935.315918 95.085854 2677.040771 106.275673 1957.227661 109.101807 2059.648193 112.104477 4965.19043 112.11235 117162.117188 112.118988 1659.522705 123.437943 1926.960449 130.618347 2063.87915 144.080643 6121.570312 148.075211 6538.970215 148.283096 1876.84729 159.068146 9682.985352 162.054398 12996.69043 162.091202 18113.701172 174.058823 3071.830078 174.091141 381886.09375 175.147583 4123.170898 193.158417 2630.911133 195.655563 2483.130615 210.898209 2273.279785 211.169189 2668.86499 228.195969 10800.960938 239.052338 1980.844727 255.173782 2966.288574 273.101929 4259.717285 273.162476 3297.409424 273.196136 39576.238281 273.22348 2458.180664 273.259705 3308.955322 END IONS BEGIN IONS TITLE=CCMSLIB00016348138 PEPMASS=213.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC1CCCCC1 INCHI=InChI=1S/C11H24N4/c12-11(13)15-9-5-4-8-14-10-6-2-1-3-7-10/h10,14H,1-9H2,(H4,12,13,15) INCHIAUX=KPBKQDJHDALPSZ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348138 SCANS=5111 53.30114 41253.6875 55.03017 41347.125 55.05547 131490.625 60.056389 172403.3125 63.00132 36689.035156 70.065651 52739.25 72.07737 70832.171875 72.081482 3064790.75 72.085617 70261.382812 73.105377 37398.570312 83.085938 301127.0 89.55323 59110.351562 92.549728 147603.953125 92.846458 37960.734375 94.459717 43610.390625 97.076447 1070243.125 107.600838 48081.960938 114.085983 162467.96875 114.102783 28082080.0 114.115677 158551.0 114.11953 179086.671875 123.267464 50094.390625 154.132935 205754.625 154.137939 167840.96875 154.158813 31733440.0 154.179581 193178.640625 154.184952 219074.125 190.820999 46439.785156 196.181076 355581.65625 213.207016 23191302.0 213.249222 176400.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016348139 PEPMASS=213.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC1CCCCC1 INCHI=InChI=1S/C11H24N4/c12-8-4-5-9-14-11(13)15-10-6-2-1-3-7-10/h10H,1-9,12H2,(H3,13,14,15) INCHIAUX=HTLQKHXDBMILDU-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348139 SCANS=5112 53.30114 41253.6875 55.03017 41347.125 55.05547 131490.625 60.056389 172403.3125 63.00132 36689.035156 70.065651 52739.25 72.07737 70832.171875 72.081482 3064790.75 72.085617 70261.382812 73.105377 37398.570312 83.085938 301127.0 89.55323 59110.351562 92.549728 147603.953125 92.846458 37960.734375 94.459717 43610.390625 97.076447 1070243.125 107.600838 48081.960938 114.085983 162467.96875 114.102783 28082080.0 114.115677 158551.0 114.11953 179086.671875 123.267464 50094.390625 154.132935 205754.625 154.137939 167840.96875 154.158813 31733440.0 154.179581 193178.640625 154.184952 219074.125 190.820999 46439.785156 196.181076 355581.65625 213.207016 23191302.0 213.249222 176400.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016348140 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCCC2)cc1O INCHI=InChI=1S/C14H21NO2/c16-13-7-6-11(10-14(13)17)8-9-15-12-4-2-1-3-5-12/h6-7,10,12,15-17H,1-5,8-9H2 INCHIAUX=FPRNONJULWDWKO-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348140 SCANS=5113 51.305119 115450.492188 55.05505 1010855.5625 59.040039 477482.78125 63.02393 151634.109375 83.086113 5647153.0 91.054764 2300909.0 100.112457 12619603.0 109.065468 251209.8125 112.112289 5103988.5 112.119629 301138.125 119.0494 2792520.0 137.037811 827407.375 137.042618 884302.75 137.059601 144981392.0 137.08165 856464.25 150.987442 161952.75 151.075333 515494.53125 152.071014 186370.515625 154.08609 10325477.0 216.667892 193880.828125 219.137512 3706045.0 236.100571 572971.75 236.114944 1415728.375 236.125015 1482808.5 236.164169 207908848.0 236.203979 1009782.4375 236.213745 1453750.625 236.227554 529780.25 242.267548 168344.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348141 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC1CCCCC1 INCHI=InChI=1S/C10H19NO2/c12-10(13)7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8H2,(H,12,13) INCHIAUX=WOSJQBFTZURPKY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348141 SCANS=5114 55.05505 4335371.5 55.0574 293014.3125 69.034233 2295586.0 79.639793 295855.625 83.082199 474649.25 83.086098 26245402.0 86.060593 35782596.0 87.044579 43529464.0 92.551987 998489.875 100.112419 6374941.0 104.070923 47612404.0 133.705948 339210.28125 139.361588 364222.15625 171.747025 359325.0625 186.1138 2812819.5 186.121826 1898523.25 186.148651 414167200.0 186.183273 2345387.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348142 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC1CCCCC1 INCHI=InChI=1S/C10H19NO2/c12-10(13)7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8H2,(H,12,13) INCHIAUX=WOSJQBFTZURPKY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348142 SCANS=5115 55.055038 3550005.75 55.90485 236649.9375 61.384121 251791.71875 69.034157 1986852.875 79.944107 288718.21875 83.078827 471524.0625 83.082207 414906.5625 83.086098 28410772.0 83.093384 373360.3125 86.060593 36137152.0 87.044579 44564196.0 92.553177 1737823.125 95.605659 293265.21875 98.593239 270686.75 100.112457 6415874.0 104.070908 51089076.0 127.954674 298528.90625 155.173782 372582.75 169.28125 320359.71875 171.221115 294673.03125 186.084549 508352.84375 186.113876 3019892.5 186.121796 2743458.25 186.148636 471699040.0 186.18338 2917674.5 186.222565 546968.3125 206.205719 376184.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348143 PEPMASS=208.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC1CCCCC1 INCHI=InChI=1S/C10H19NO2/c12-10(13)7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8H2,(H,12,13) INCHIAUX=WOSJQBFTZURPKY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348143 SCANS=5116 50.986721 1529.759277 54.34042 1582.576172 58.697948 1467.94751 69.045509 2614.09082 81.045013 3995.12085 82.375641 1802.435913 83.085953 3175.646729 92.5532 6232.920898 95.060432 8277.137695 98.816559 2074.328125 105.070023 3757.832031 108.055489 7036.275879 109.02626 176814.109375 117.613586 1868.658569 118.47686 1763.684448 121.064629 2524.90625 122.096779 2143.072021 126.06591 12756.243164 126.10186 2630.803711 126.127274 3394.332031 127.036774 3856.631104 128.858398 1907.905029 135.043991 2456.940918 138.994598 1756.738403 162.127487 2281.32251 169.888596 1935.917847 173.106689 7283.635254 190.119217 31890.966797 190.13356 52760.164062 191.141174 16927.179688 208.130096 410418.625 208.180893 29268.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016348144 PEPMASS=208.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC1CCCCC1 INCHI=InChI=1S/C10H19NO2/c12-10(13)7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8H2,(H,12,13) INCHIAUX=WOSJQBFTZURPKY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348144 SCANS=5117 51.704109 1720.477417 55.055099 2240.349365 57.070889 1448.978638 70.056236 1743.63916 74.096916 4664.508789 81.045311 6185.877441 83.060883 14478.833008 83.08606 7091.557617 86.09687 6627.445312 92.033836 1969.847168 92.549133 3996.037109 92.554092 3837.499268 95.060806 17205.419922 97.076233 1799.734497 105.070358 10238.039062 106.065453 15672.549805 107.049217 10488.431641 107.060852 2559.358887 108.056 9635.345703 109.026283 207732.375 112.087303 10406.908203 121.064941 27897.75 126.066299 10852.167969 126.102524 29644.173828 126.127693 35954.140625 127.036346 4610.888184 135.028503 2466.814697 135.043961 136466.0 135.051895 2470.80542 135.054459 3771.76416 138.038345 3306.711914 147.062698 3328.298096 152.070526 34732.910156 162.127655 24386.183594 163.057877 2180.932617 163.094772 4915.256836 166.086166 2451.461914 173.107635 10668.134766 190.119522 33973.042969 190.133774 50987.8125 191.089523 52095.300781 191.126404 3058.014648 191.14119 22822.609375 208.130661 534082.3125 208.180862 381286.96875 208.195663 4893.942383 208.220947 3800.352783 END IONS BEGIN IONS TITLE=CCMSLIB00016348145 PEPMASS=194.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1nc(CCNC2CCCCC2)c[nH]1 INCHI=InChI=1S/C11H19N3/c1-2-4-10(5-3-1)13-7-6-11-8-12-9-14-11/h8-10,13H,1-7H2,(H,12,14) INCHIAUX=OKJFYIHINPOKMF-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348145 SCANS=5118 55.055321 3272858.75 56.50341 614481.375 61.50391 755676.4375 62.036209 708040.5 67.273781 684148.8125 70.226341 741812.875 72.071404 737318.3125 82.053703 952856.5625 83.060913 66148048.0 83.08609 11023181.0 84.955109 695196.25 92.551323 2075640.25 95.060783 67862464.0 100.11245 2384703.25 107.536293 774863.375 112.087112 111563672.0 112.104393 1136151.125 112.112267 51028424.0 120.05455 986330.1875 133.733505 930184.8125 192.149124 4783214.0 194.128159 6981633.0 194.164963 987200640.0 194.202362 6546087.0 212.231445 957471.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016348146 PEPMASS=194.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1nc(CCNC2CCCCC2)c[nH]1 INCHI=InChI=1S/C11H19N3/c1-2-4-10(5-3-1)13-7-6-11-8-12-9-14-11/h8-10,13H,1-7H2,(H,12,14) INCHIAUX=OKJFYIHINPOKMF-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348146 SCANS=5119 50.1744 96279.609375 52.512329 112223.585938 55.05542 549026.1875 57.462559 116948.6875 63.515808 117256.640625 68.049759 135938.265625 83.060928 9865696.0 83.086014 2100131.25 91.729301 116327.203125 92.552567 388144.34375 95.056023 198897.515625 95.060783 12691362.0 95.069733 193690.71875 96.359062 117065.28125 100.112572 674559.1875 112.087128 22779054.0 112.10434 159114.953125 112.112297 6818992.5 121.479591 132196.296875 126.880821 119719.242188 150.127502 126285.117188 192.148956 1105610.75 194.08754 154786.6875 194.117462 498270.0 194.128189 1296283.25 194.135818 1196814.375 194.164993 192442208.0 194.193909 937331.625 194.202103 1185781.875 194.212906 416924.8125 194.233231 199566.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016348147 PEPMASS=216.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1nc(CCNC2CCCCC2)c[nH]1 INCHI=InChI=1S/C11H19N3/c1-2-4-10(5-3-1)13-7-6-11-8-12-9-14-11/h8-10,13H,1-7H2,(H,12,14) INCHIAUX=OKJFYIHINPOKMF-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348147 SCANS=5120 56.05024 11001.124023 67.607147 2907.993652 72.803993 3181.210205 74.060677 3029.361816 74.670174 2857.857666 81.07032 18345.451172 83.0606 3791.582764 83.085983 9635.058594 88.02198 10735.700195 90.037613 4138.993652 91.224411 3004.158203 92.548248 5669.943848 92.554337 11730.46875 98.096779 8472.931641 102.055267 51931.386719 127.057228 17349.337891 129.073273 80292.273438 133.068756 10143.658203 134.027008 41654.523438 134.069748 12326.8125 134.079819 3407.693359 148.034439 33211.101562 153.07283 28104.064453 160.075851 4023.126465 170.099579 55902.570312 198.094604 37068.464844 199.078674 30572.376953 199.094604 8732.820312 216.105057 555060.6875 216.130249 27280.396484 216.146851 2449016.75 216.191391 16258.338867 216.228989 5795.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016348148 PEPMASS=271.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H26N4O2/c14-13(15)16-9-5-4-8-11(12(18)19)17-10-6-2-1-3-7-10/h10-11,17H,1-9H2,(H,18,19)(H4,14,15,16)/t11-/m0/s1 INCHIAUX=VHQFSILEBZDZBW-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348148 SCANS=5121 55.053181 37796.066406 55.055408 47503.570312 60.05653 66092.671875 67.8022 51485.171875 71.954369 35357.019531 73.859138 39103.109375 76.988693 36710.875 83.086418 117060.570312 84.076218 80350.710938 84.081337 1775541.375 84.504044 36494.90625 85.065262 43840.273438 86.096962 973031.9375 88.21579 35049.265625 92.550667 91418.242188 99.09169 40495.628906 99.777702 41031.867188 100.112312 55285.65625 104.798698 36121.4375 111.091972 229925.359375 112.075798 202088.34375 117.088112 35327.296875 119.252823 42142.726562 126.102623 1554040.5 127.086601 604894.8125 128.108551 79722.953125 128.118225 2178591.5 129.102203 945611.875 130.086227 1178883.75 130.095871 68651.132812 134.179504 36161.859375 136.086777 138970.171875 144.113007 10663765.0 154.097336 481438.1875 155.081131 73904.445312 166.158585 71743.539062 168.174484 1553975.875 172.107727 1530283.625 188.127304 53533.90625 189.133987 243196.40625 193.170242 137559.6875 194.153595 77429.835938 208.180161 182550.453125 210.196075 383417.34375 211.160049 91389.359375 211.180298 1803969.375 211.196075 27618.328125 212.164032 771087.9375 219.102859 38594.378906 227.22261 789222.25 229.19075 314067.375 235.191269 196454.859375 253.201889 145741.390625 254.18576 1435633.625 254.213089 55330.988281 260.207245 42433.464844 271.030457 218476.28125 271.151031 237601.765625 271.165039 148870.609375 271.212341 36785028.0 271.273407 249146.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348149 PEPMASS=293.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H26N4O2/c14-13(15)16-9-5-4-8-11(12(18)19)17-10-6-2-1-3-7-10/h10-11,17H,1-9H2,(H,18,19)(H4,14,15,16)/t11-/m0/s1 INCHIAUX=VHQFSILEBZDZBW-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348149 SCANS=5122 51.722801 2394.250977 55.335651 2402.272705 57.413761 2619.002197 62.982288 2340.922852 71.982559 4144.985352 73.29744 4841.804199 80.72097 2532.077637 83.671692 3033.976562 86.01535 9123.303711 92.551849 5533.652832 106.062759 12797.398438 111.974762 3530.749756 117.987373 10477.908203 125.116257 3721.854248 128.286942 3074.483154 128.297974 2942.0271 135.834274 3159.844238 148.034363 8650.108398 149.068619 28870.466797 150.099869 18553.117188 151.083099 5322.915039 152.068192 17226.306641 154.159485 4837.668945 157.979614 19055.167969 166.094818 380827.84375 176.079163 471559.03125 177.063034 12644.061523 187.130081 3903.595703 188.738815 3477.449707 193.105423 6362.615234 194.090317 42672.605469 197.00531 7584.383789 205.166992 7324.772949 211.11618 59140.964844 213.207855 23163.832031 230.081665 4824.890625 233.161911 14104.751953 234.145981 50343.691406 247.188873 100248.648438 249.203751 14982.780273 251.172073 39498.777344 252.064529 4886.426758 252.098328 21097.900391 252.121063 4807.024902 257.172394 13335.568359 275.183594 90542.320312 276.167572 58767.683594 293.011353 144086.78125 293.087158 4155.575195 293.125671 19206.875 293.139221 14478.791016 293.194092 2959591.5 293.248627 19929.886719 293.262299 23613.287109 293.281586 6493.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016348150 PEPMASS=271.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC1CCCCC1 INCHI=InChI=1S/C13H26N4O2/c14-11(12(18)19)8-4-5-9-16-13(15)17-10-6-2-1-3-7-10/h10-11H,1-9,14H2,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=SBRDREJKMHHDSZ-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348150 SCANS=5123 55.053181 37796.066406 55.055408 47503.570312 60.05653 66092.671875 67.8022 51485.171875 71.954369 35357.019531 73.859138 39103.109375 76.988693 36710.875 83.086418 117060.570312 84.076218 80350.710938 84.081337 1775541.375 84.504044 36494.90625 85.065262 43840.273438 86.096962 973031.9375 88.21579 35049.265625 92.550667 91418.242188 99.09169 40495.628906 99.777702 41031.867188 100.112312 55285.65625 104.798698 36121.4375 111.091972 229925.359375 112.075798 202088.34375 117.088112 35327.296875 119.252823 42142.726562 126.102623 1554040.5 127.086601 604894.8125 128.108551 79722.953125 128.118225 2178591.5 129.102203 945611.875 130.086227 1178883.75 130.095871 68651.132812 134.179504 36161.859375 136.086777 138970.171875 144.113007 10663765.0 154.097336 481438.1875 155.081131 73904.445312 166.158585 71743.539062 168.174484 1553975.875 172.107727 1530283.625 188.127304 53533.90625 189.133987 243196.40625 193.170242 137559.6875 194.153595 77429.835938 208.180161 182550.453125 210.196075 383417.34375 211.160049 91389.359375 211.180298 1803969.375 211.196075 27618.328125 212.164032 771087.9375 219.102859 38594.378906 227.22261 789222.25 229.19075 314067.375 235.191269 196454.859375 253.201889 145741.390625 254.18576 1435633.625 254.213089 55330.988281 260.207245 42433.464844 271.030457 218476.28125 271.151031 237601.765625 271.165039 148870.609375 271.212341 36785028.0 271.273407 249146.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348151 PEPMASS=293.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC1CCCCC1 INCHI=InChI=1S/C13H26N4O2/c14-11(12(18)19)8-4-5-9-16-13(15)17-10-6-2-1-3-7-10/h10-11H,1-9,14H2,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=SBRDREJKMHHDSZ-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348151 SCANS=5124 51.722801 2394.250977 55.335651 2402.272705 57.413761 2619.002197 62.982288 2340.922852 71.982559 4144.985352 73.29744 4841.804199 80.72097 2532.077637 83.671692 3033.976562 86.01535 9123.303711 92.551849 5533.652832 106.062759 12797.398438 111.974762 3530.749756 117.987373 10477.908203 125.116257 3721.854248 128.286942 3074.483154 128.297974 2942.0271 135.834274 3159.844238 148.034363 8650.108398 149.068619 28870.466797 150.099869 18553.117188 151.083099 5322.915039 152.068192 17226.306641 154.159485 4837.668945 157.979614 19055.167969 166.094818 380827.84375 176.079163 471559.03125 177.063034 12644.061523 187.130081 3903.595703 188.738815 3477.449707 193.105423 6362.615234 194.090317 42672.605469 197.00531 7584.383789 205.166992 7324.772949 211.11618 59140.964844 213.207855 23163.832031 230.081665 4824.890625 233.161911 14104.751953 234.145981 50343.691406 247.188873 100248.648438 249.203751 14982.780273 251.172073 39498.777344 252.064529 4886.426758 252.098328 21097.900391 252.121063 4807.024902 257.172394 13335.568359 275.183594 90542.320312 276.167572 58767.683594 293.011353 144086.78125 293.087158 4155.575195 293.125671 19206.875 293.139221 14478.791016 293.194092 2959591.5 293.248627 19929.886719 293.262299 23613.287109 293.281586 6493.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016348152 PEPMASS=214.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C1CCCCC1 INCHI=InChI=1S/C11H19NO3/c13-9-6-10(11(14)15)12(7-9)8-4-2-1-3-5-8/h8-10,13H,1-7H2,(H,14,15) INCHIAUX=BTMDZJACOXZUJR-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348152 SCANS=5125 53.544239 5609.585938 55.05508 47559.914062 63.313549 1746.347778 67.420631 2299.241699 74.56073 2201.548828 83.081978 3913.007568 83.086098 282726.84375 86.060631 27669.75 86.086197 7139.202148 86.09697 1054010.875 86.105507 4508.319336 86.107559 5766.248535 91.525322 2061.791992 92.552696 6527.125 108.482826 2354.292236 114.055 3018.067139 132.065628 97729.445312 132.074615 3501.558105 132.081635 7039.679688 132.094055 16165.193359 132.101837 1190351.75 132.122238 6015.043457 163.780823 2402.830322 168.163406 4084.507324 168.174469 222416.96875 214.088974 9057.28418 214.125168 9291.451172 214.147339 285225.375 214.179749 2274851.75 214.213547 16051.117188 214.221451 11435.413086 214.250824 47803.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016348153 PEPMASS=236.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C1CCCCC1 INCHI=InChI=1S/C11H19NO3/c13-9-6-10(11(14)15)12(7-9)8-4-2-1-3-5-8/h8-10,13H,1-7H2,(H,14,15) INCHIAUX=BTMDZJACOXZUJR-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348153 SCANS=5126 55.79369 6134.328613 59.030479 12578.398438 61.18182 7736.226074 83.08593 39282.882812 92.54924 13881.595703 92.554802 16246.046875 100.112381 69910.265625 112.112106 24940.820312 119.049042 12684.337891 137.059494 820141.125 154.046967 38133.738281 154.086121 46062.675781 168.138062 34814.96875 172.109512 10430.474609 190.119644 82114.828125 195.168228 13291.595703 219.137604 21926.566406 236.075516 51854.492188 236.085739 39922.96875 236.12532 7041124.0 236.16098 1009260.5 236.188492 21165.847656 254.13533 15523.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016348154 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO4/c17-13-7-6-10(9-14(13)18)8-12(15(19)20)16-11-4-2-1-3-5-11/h6-7,9,11-12,16-18H,1-5,8H2,(H,19,20) INCHIAUX=SBIUEHYFKHPYAG-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348154 SCANS=5127 55.052979 39285.800781 55.055099 419142.15625 58.575279 29277.195312 60.73727 36745.007812 66.347679 34689.328125 70.037354 41657.746094 71.982727 45351.492188 77.525291 34374.832031 83.086029 1843401.375 91.054779 45624.5 92.55175 147176.578125 96.481857 34326.722656 100.112381 298431.0625 106.065536 54382.015625 107.049248 118651.015625 111.044067 165661.671875 123.044456 57069.941406 129.628815 33154.15625 134.059891 42761.613281 135.033066 64370.09375 135.043884 2635149.75 135.054596 62971.609375 137.059143 160963.984375 139.038712 4527420.5 152.070374 15523096.0 156.101349 216341.859375 163.038635 1469263.625 168.60321 54471.664062 181.016312 99721.351562 181.049179 14864327.0 198.07576 11562087.0 217.12146 47855.121094 221.115967 47897.503906 230.69693 40217.136719 234.148468 2072792.75 234.167084 38759.453125 263.127319 120927.3125 280.153687 24332480.0 280.216461 146116.71875 280.234772 71420.953125 301.3685 46774.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016348155 PEPMASS=302.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC1CCCCC1 INCHI=InChI=1S/C15H21NO4/c17-13-7-6-10(9-14(13)18)8-12(15(19)20)16-11-4-2-1-3-5-11/h6-7,9,11-12,16-18H,1-5,8H2,(H,19,20) INCHIAUX=SBIUEHYFKHPYAG-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348155 SCANS=5128 50.91814 3559.623291 53.19046 3361.079346 58.975639 3433.388428 67.582291 3817.607666 68.050087 3957.392334 74.060654 9459.249023 75.533112 12077.912109 78.355118 3598.258057 82.77314 4165.874512 83.085854 9650.990234 99.907921 3880.06543 102.055229 51847.539062 107.260887 3791.251465 112.050652 28460.556641 114.054871 7440.311523 120.065567 25430.757812 138.127182 6301.626953 174.051788 6328.929199 174.075775 8558.716797 174.090836 69055.46875 175.036514 8454.316406 177.068542 7164.763184 178.083282 12429.37207 179.091263 11377.810547 184.132385 18756.908203 197.173935 5098.92627 202.069824 5319.36084 203.031281 16665.126953 213.829773 4334.123047 220.057404 15475.735352 220.079666 54760.851562 256.1297 12918.100586 284.124786 18045.148438 302.13501 2690018.5 302.20813 21350.994141 309.559143 4658.475586 320.145355 11698.168945 END IONS BEGIN IONS TITLE=CCMSLIB00016348156 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h9-11,13H,3-8H2,1-2H3,(H,14,15) INCHIAUX=WGLIZPASWGLYSE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348156 SCANS=5129 53.482738 33554.398438 53.544239 75702.703125 55.05508 714245.0625 70.844353 37582.0625 73.471237 36904.15625 83.086121 4091310.0 86.086281 110905.976562 86.096992 16628183.0 87.451286 38990.550781 92.552452 124807.179688 110.030518 37622.625 114.091476 91857.234375 132.081665 109881.117188 132.101883 18653628.0 136.442337 41361.355469 164.976593 41986.6875 168.163589 55035.882812 168.174515 3239684.0 214.138626 167463.296875 214.146378 248336.96875 214.179855 33756904.0 214.222824 215644.484375 223.359482 43555.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016348157 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h9-11,13H,3-8H2,1-2H3,(H,14,15) INCHIAUX=WGLIZPASWGLYSE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348157 SCANS=5130 53.54409 57282.5 53.546349 16467.683594 55.05278 13763.030273 55.055061 428243.125 55.843121 14403.081055 60.586349 14699.779297 69.676903 15162.961914 74.441811 15052.857422 75.032387 15579.640625 83.08609 2967012.25 86.086037 73802.757812 86.09697 11271580.0 86.105339 55533.558594 86.107857 71319.53125 92.547928 42697.550781 92.554237 65529.425781 98.946831 19268.914062 117.969254 17581.501953 132.080917 82620.53125 132.085724 63519.410156 132.101822 13400453.0 132.122604 77226.960938 143.354187 17263.376953 168.159363 33123.085938 168.174423 2435633.25 214.087296 35055.648438 214.136719 154430.28125 214.146347 128490.992188 214.179794 25369190.0 214.222488 154913.453125 214.247833 50696.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016348158 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-9(2)8-11(12(14)15)13-10-6-4-3-5-7-10/h9-11,13H,3-8H2,1-2H3,(H,14,15) INCHIAUX=WGLIZPASWGLYSE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348158 SCANS=5131 53.544399 24873.732422 54.03487 12456.585938 55.055031 256102.28125 55.057449 16552.583984 63.25618 15668.988281 79.820007 14154.426758 83.082176 29220.746094 83.08609 1662618.75 86.060829 31199.175781 86.08622 36935.839844 86.096962 6089868.0 92.549927 24670.003906 111.324837 15192.895508 125.009804 17035.552734 132.06546 98763.03125 132.08165 33678.21875 132.101822 6408448.0 168.174469 1236007.625 214.14476 301558.125 214.179779 11783521.0 214.222717 61934.804688 214.248917 36542.929688 217.14856 19461.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016348159 PEPMASS=222.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C1CCCCC1 INCHI=InChI=1S/C9H19NO3S/c1-10(7-8-14(11,12)13)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,11,12,13) INCHIAUX=GPBHXEFQEWNACB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348159 SCANS=5132 55.055099 309645.375 55.528141 57829.746094 55.53054 28229.570312 58.065842 178321.59375 65.402977 22294.152344 66.331512 22588.955078 70.418243 27914.107422 79.055473 27809.107422 79.834648 26584.951172 80.773781 25227.548828 83.086067 2027222.0 83.093384 30524.552734 88.717079 26790.855469 92.551132 54154.847656 96.995888 29960.873047 98.878899 23228.828125 100.023369 24668.669922 122.027153 274484.8125 137.059799 50423.617188 138.021667 55456.019531 140.008362 70713.664062 140.015091 184511.390625 140.037399 27636300.0 140.055176 96767.070312 140.060226 209000.578125 140.085846 32573.111328 173.058212 26156.298828 222.070831 172699.625 222.115463 25560020.0 222.15094 120310.46875 222.160751 191825.375 222.186615 32204.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016348160 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C1CCCCC1 INCHI=InChI=1S/C9H19NO3S/c1-10(7-8-14(11,12)13)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,11,12,13) INCHIAUX=GPBHXEFQEWNACB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348160 SCANS=5133 50.986092 1808.122681 55.055222 5032.686523 56.050228 7108.844238 58.01844 1802.755371 61.0238 2619.969238 71.016853 2264.821533 74.060516 5279.700684 77.756104 2059.481201 83.086067 24333.365234 92.553078 3669.706055 95.060654 3053.143066 102.048401 4084.213623 102.05529 126428.75 102.062233 3428.685547 105.070343 11925.500977 110.879143 2169.356201 112.087128 5345.700684 112.112518 9977.374023 113.090561 5453.973633 113.115471 6464.71875 116.070648 5110.593262 120.06543 22016.378906 126.127647 7541.602051 130.977371 10016.602539 138.12709 2495.674805 140.037613 6001.200684 140.143204 25178.408203 141.34938 2207.866943 144.065384 36388.253906 144.080612 7793.240234 145.049072 2636.932861 145.084045 8664.017578 150.59584 2087.910889 162.019272 481785.71875 162.07576 36590.644531 166.123016 2529.453857 174.090927 5054.495117 180.028503 3287.030518 184.116638 5064.066406 184.133057 106219.34375 198.149002 7901.520996 202.143799 5567.38916 212.237335 3190.684814 237.997635 2361.027344 244.045227 11012.485352 244.05719 10200.53418 244.097412 1783216.5 244.151947 197446.6875 244.190125 4263.97998 244.227097 7172.447754 244.262924 2924.256348 262.108002 9783.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016348161 PEPMASS=239.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C1CCCCC1 INCHI=InChI=1S/C9H19NO3S/c1-10(7-8-14(11,12)13)9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,11,12,13) INCHIAUX=GPBHXEFQEWNACB-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348161 SCANS=5134 50.563641 1561.12854 58.064919 2172.789795 65.623833 1621.878784 83.084663 10971.582031 83.338112 1712.254272 97.137154 1826.42688 100.111267 3818.349609 106.072128 2018.669312 107.047997 2161.44751 114.12635 7411.377441 122.066994 2508.88208 126.127724 63214.128906 126.136009 3587.464355 127.066429 3211.201904 134.027039 10477.892578 135.029358 4342.809082 140.037415 176710.453125 140.047394 8133.661621 140.053009 4106.249512 140.143173 222979.9375 140.153442 9657.363281 140.158218 6438.083008 154.158218 4969.466797 192.064514 4187.230469 213.29689 2257.547607 222.115463 716284.0625 222.173492 3156.320801 239.092896 9110.46582 239.178574 10447.148438 239.248184 217367.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348162 PEPMASS=244.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H21NO4/c1-8(17-9(2)14)11(12(15)16)13-10-6-4-3-5-7-10/h8,10-11,13H,3-7H2,1-2H3,(H,15,16)/t8-,11+/m1/s1 INCHIAUX=RYTUXUKKHKNNGJ-KCJUWKMLSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348162 SCANS=5135 55.055099 589113.4375 56.050331 1070740.5 56.052971 69890.03125 57.034538 39030.402344 61.037529 54498.761719 68.530693 39922.84375 74.060783 751336.9375 74.741341 54863.359375 83.078796 65965.914062 83.086113 3390970.75 83.093369 55668.1875 83.974442 45188.714844 84.044937 257951.46875 84.089287 82732.5 98.060547 125627.296875 100.11264 79192.132812 102.055321 17914452.0 102.06945 103746.789062 112.11232 8283804.5 113.109489 279077.375 113.115692 6223079.5 116.070801 844893.5 118.065392 116544.632812 119.068733 114672.34375 120.0588 39383.09375 120.065628 3833022.75 126.055321 130696.265625 132.080795 262756.625 133.084213 215866.515625 138.127731 349600.28125 144.057236 115724.742188 144.065613 4179942.75 144.080811 9740235.0 145.050308 521838.90625 145.084137 15411651.0 156.138535 87458.226562 159.258957 44824.59375 162.061584 100452.648438 162.075897 5050703.0 166.122849 305573.96875 166.134903 55601.914062 184.099594 106514.25 184.133072 15234803.0 194.791306 46808.027344 198.148605 1080802.125 202.143646 706051.3125 226.142044 88460.117188 244.102539 161535.609375 244.112579 129439.804688 244.154251 22070644.0 244.188431 8149581.0 257.701416 44088.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016348163 PEPMASS=244.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H21NO4/c1-8(17-9(2)14)11(12(15)16)13-10-6-4-3-5-7-10/h8,10-11,13H,3-7H2,1-2H3,(H,15,16)/t8-,11+/m1/s1 INCHIAUX=RYTUXUKKHKNNGJ-KCJUWKMLSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348163 SCANS=5136 55.055069 1241091.75 56.0476 172586.875 56.050308 2447300.5 56.052979 192739.8125 61.0378 155394.421875 74.060677 1628500.25 83.082191 121134.132812 83.08606 6782126.5 83.091133 233139.796875 84.044937 582840.0 89.475952 93467.171875 92.551491 269990.4375 96.618523 108182.492188 98.060349 296486.1875 98.081871 112213.5 102.041733 149416.40625 102.055267 36815816.0 116.070824 1512937.5 120.058937 124337.148438 120.065567 7441405.5 126.055191 198540.609375 138.12735 627130.0 144.065369 9528972.0 145.049438 979336.5 156.138504 175921.796875 162.061768 243302.21875 162.075806 11012688.0 166.122467 747484.625 179.337692 112354.367188 180.460785 104157.015625 184.13298 31890978.0 198.148544 1971218.875 202.143341 1621128.625 226.143295 185639.953125 244.1539 53120036.0 244.195068 279985.6875 244.205963 353986.125 251.752655 121139.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016348164 PEPMASS=266.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H21NO4/c1-8(17-9(2)14)11(12(15)16)13-10-6-4-3-5-7-10/h8,10-11,13H,3-7H2,1-2H3,(H,15,16)/t8-,11+/m1/s1 INCHIAUX=RYTUXUKKHKNNGJ-KCJUWKMLSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348164 SCANS=5137 56.471279 3006.938721 62.030949 2800.557617 66.960907 2548.746582 67.505562 2395.684814 71.156769 3220.045166 79.52256 3041.486816 83.01075 3779.260498 83.086304 3122.304443 84.570236 2720.656738 92.550797 4614.826172 102.055168 10278.179688 105.070213 4682.00293 106.073593 3864.262207 109.464546 2945.561035 140.143173 20643.546875 150.125153 98200.648438 162.124496 7931.600586 166.047302 51468.199219 166.086273 19447.123047 167.032471 3074.041504 168.135498 4243.226562 178.120071 12973.479492 180.119553 5967.280273 180.13562 135148.15625 184.063034 3351.227051 184.133148 56310.191406 204.099167 32646.837891 204.115891 3582.70752 204.119598 3174.830566 204.135376 23328.867188 206.114868 867616.25 248.125244 1401905.625 248.166718 25238.947266 248.179504 6017.339844 248.1922 3765.568115 266.135651 363234.75 266.157288 12630.823242 266.172607 2973.988037 266.180573 3979.669678 266.258789 4252.583008 END IONS BEGIN IONS TITLE=CCMSLIB00016348165 PEPMASS=302.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C14H23NO6/c16-12(17)6-7-13(18)21-9-8-11(14(19)20)15-10-4-2-1-3-5-10/h10-11,15H,1-9H2,(H,16,17)(H,19,20)/t11-/m0/s1 INCHIAUX=YGVLQAORPIMWPP-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348165 SCANS=5138 51.212101 2298.779053 53.119122 2421.611572 55.019081 3583.347412 55.05286 4440.982422 55.055168 24758.126953 56.0476 4693.862305 56.05035 104054.421875 60.54575 2540.626709 70.60054 2410.704346 74.0243 27168.949219 74.06073 259760.640625 74.064163 3533.628174 75.538498 5951.393066 76.079407 2247.783691 81.510933 2548.771729 83.086098 159106.875 84.044853 16453.539062 85.028923 6401.306641 92.550247 3144.8396 101.023621 62458.753906 102.041328 10284.279297 102.055298 1489000.125 103.039268 4286.96582 112.11245 4055.397217 118.129463 2657.739746 119.034264 6733.672852 120.06562 759179.125 120.083443 4236.92334 126.055031 23263.607422 128.851151 2905.034424 133.64296 2954.368164 136.385468 2973.573486 138.054688 14373.084961 138.127563 214522.984375 138.138611 5153.751953 144.080368 5159.658691 156.101807 7909.475586 156.138153 9941.598633 157.049881 3025.907227 174.075912 40445.714844 174.090881 8588.616211 184.060272 110512.5 184.133026 639860.9375 202.070648 106028.476562 202.12854 1766.423828 202.143387 133046.140625 203.054581 17088.933594 220.081207 801840.375 256.153839 11745.155273 266.666626 2983.523926 302.046783 4342.222168 302.06723 6099.524414 302.087952 19513.523438 302.101593 14134.986328 302.159271 3006090.0 302.21524 16692.333984 302.231018 23960.537109 312.964722 3602.129639 END IONS BEGIN IONS TITLE=CCMSLIB00016348166 PEPMASS=324.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C14H23NO6/c16-12(17)6-7-13(18)21-9-8-11(14(19)20)15-10-4-2-1-3-5-10/h10-11,15H,1-9H2,(H,16,17)(H,19,20)/t11-/m0/s1 INCHIAUX=YGVLQAORPIMWPP-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348166 SCANS=5139 54.093712 1864.169189 76.239647 1951.222046 92.551971 7634.541992 105.069931 5638.839844 106.074013 3338.306396 112.112267 3003.818359 134.094208 2618.878418 140.143234 6156.542969 141.015594 22269.203125 178.120132 4248.818848 184.133026 15080.679688 197.041916 85863.960938 206.114899 120574.4375 206.134445 5594.813965 209.499664 2433.973877 211.209259 2116.344727 224.052063 2309.95752 224.125671 40151.292969 225.036346 6415.883301 236.135086 2351.725586 242.062897 9476.077148 245.362442 2540.424316 260.378296 2961.740479 306.128815 3724.35791 306.181976 2350.654297 324.14093 564016.6875 324.220154 4402.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016348167 PEPMASS=204.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNC2CCCCC2)cc1 INCHI=InChI=1S/C14H21N/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1,3-4,7-8,14-15H,2,5-6,9-12H2 INCHIAUX=HYESTPIIALLAAO-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348167 SCANS=5140 51.043018 2280742.5 55.05513 11616668.0 55.057522 1216532.375 75.34964 930424.5625 79.055023 1903193.375 83.086113 77429832.0 91.613426 986046.0 91.976334 977305.25 92.552979 2003082.125 103.054626 1078211.375 105.055794 3049828.5 105.070221 483031584.0 112.112663 1804252.25 113.23513 989757.125 119.085747 2639150.5 120.080872 3860401.5 122.09655 218761856.0 142.994019 1096153.0 146.095703 1705113.375 178.068298 1026439.6875 187.147797 14849070.0 204.12355 2478066.25 204.134995 7985419.5 204.142624 6270960.0 204.17453 1092621184.0 204.206207 6195052.0 204.214432 8435681.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348168 PEPMASS=204.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNC2CCCCC2)cc1 INCHI=InChI=1S/C14H21N/c1-3-7-13(8-4-1)11-12-15-14-9-5-2-6-10-14/h1,3-4,7-8,14-15H,2,5-6,9-12H2 INCHIAUX=HYESTPIIALLAAO-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348168 SCANS=5141 51.02396 48549.84375 51.042801 160487.140625 55.055061 676521.25 55.05743 63354.050781 58.057941 42731.640625 61.780628 40060.050781 62.342972 44655.457031 71.413139 43559.953125 77.03952 88486.023438 83.086067 3519843.5 83.109268 40874.4375 92.552788 112835.554688 103.054733 93935.070312 105.055634 163418.5625 105.070183 26176470.0 105.081543 132583.34375 105.08445 130666.601562 112.112518 109854.992188 119.085793 135453.953125 120.080963 219869.0 122.096497 11968023.0 144.101669 64868.925781 145.083923 55255.964844 146.09549 99966.007812 162.657715 54068.027344 163.035278 55970.105469 187.147873 864771.5625 204.123672 156599.0 204.134476 465029.03125 204.142685 367102.28125 204.174469 66932612.0 204.206085 475896.1875 204.213913 438024.96875 204.225662 148848.0 204.247894 64833.527344 END IONS BEGIN IONS TITLE=CCMSLIB00016348169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNC3CCCCC3)c2c1 INCHI=InChI=1S/C16H22N2O/c19-14-6-7-16-15(10-14)12(11-18-16)8-9-17-13-4-2-1-3-5-13/h6-7,10-11,13,17-19H,1-5,8-9H2 INCHIAUX=MLFVQKQGEMJQGQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348169 SCANS=5142 50.146709 251578.65625 55.05513 460140.84375 58.566151 275791.5625 62.948212 255451.671875 64.79406 421447.4375 65.327507 283966.78125 72.998863 305734.75 73.294868 289249.125 83.086037 3442656.0 85.806381 292346.78125 92.548264 568472.125 92.553741 751199.4375 100.112213 955343.6875 112.09623 1067593.625 112.112297 151820336.0 115.054558 936412.0625 117.05764 341963.0625 126.128448 529412.0 128.332642 330246.71875 132.080612 2743384.5 134.05986 3623091.75 148.06575 274958.28125 148.075485 10590582.0 160.023788 715098.5625 160.047684 3208959.25 160.054031 1937166.0 160.07547 433333152.0 160.097427 2591099.0 160.103165 2630609.25 160.111206 1143860.125 160.134277 561131.0 205.95018 357268.0 259.123566 906736.875 259.180084 157314992.0 259.23761 1151221.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348170 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNC3CCCCC3)c2c1 INCHI=InChI=1S/C16H22N2O/c19-14-6-7-16-15(10-14)12(11-18-16)8-9-17-13-4-2-1-3-5-13/h6-7,10-11,13,17-19H,1-5,8-9H2 INCHIAUX=MLFVQKQGEMJQGQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348170 SCANS=5143 50.235149 33363.609375 50.70612 26015.753906 55.05534 46792.835938 64.794228 40353.332031 83.086021 315401.625 92.550194 74989.84375 98.096901 112823.820312 100.112442 81927.046875 112.096184 115044.328125 112.112282 19251712.0 112.12471 96553.171875 112.128471 144794.75 115.055008 76246.40625 126.12751 124202.921875 128.143295 72589.320312 132.080765 269193.8125 134.059875 555944.3125 142.065048 80952.96875 143.073425 43990.765625 144.080719 314503.96875 148.075546 1287103.75 148.087204 40162.449219 149.399338 41758.546875 159.066986 51956.601562 159.091064 39350.226562 160.047592 367223.5625 160.054047 281820.78125 160.075455 55584628.0 160.097473 335011.28125 160.103027 417437.90625 160.110596 95851.226562 160.126282 57564.652344 160.135376 39085.738281 161.928223 39493.515625 162.09111 83222.304688 174.090897 473078.59375 227.312515 38282.050781 242.151474 80629.59375 259.180054 18113302.0 259.237457 126556.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016348171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNC3CCCCC3)c2c1 INCHI=InChI=1S/C16H22N2O/c19-14-6-7-16-15(10-14)12(11-18-16)8-9-17-13-4-2-1-3-5-13/h6-7,10-11,13,17-19H,1-5,8-9H2 INCHIAUX=MLFVQKQGEMJQGQ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:4752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348171 SCANS=5144 50.805511 1503.026611 59.392361 1539.23645 59.47065 1502.244385 66.573433 1522.139771 76.264191 2023.451172 77.226982 2322.598633 83.086151 1701.420776 98.096802 3370.400146 112.112373 28837.648438 113.194702 2197.825684 128.143005 3143.371582 144.080231 9511.00293 148.07579 3163.07251 148.661072 2044.948242 150.425888 1958.478027 159.091537 5761.266113 160.075455 112245.960938 160.088928 4102.742188 161.038437 2348.220215 162.09343 2442.380371 174.091125 18219.154297 218.16806 1860.591309 237.77771 2004.6604 241.169708 6736.995605 259.121674 4060.240967 259.181519 30221.757812 259.207336 2680.930664 259.244232 3336.226807 259.283051 2026.129272 END IONS BEGIN IONS TITLE=CCMSLIB00016348172 PEPMASS=208.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC1CCCCC1 INCHI=InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12) INCHIAUX=MKWKNSIESPFAQN-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348172 SCANS=5145 52.024261 38687.539062 55.055038 332394.21875 60.392441 18523.335938 60.932819 18437.607422 80.964661 24690.533203 83.08606 2265986.75 92.549957 38767.023438 108.011581 842833.25 125.982208 20816.945312 125.985092 20612.474609 126.002159 129466.53125 126.021927 18675510.0 126.037018 110022.875 126.041153 108229.601562 140.037323 668846.6875 144.032455 31580.224609 162.127838 28082.316406 190.133926 23790.869141 208.099838 14707498.0 208.131836 90496.664062 208.14061 83750.585938 208.177872 139336.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016348173 PEPMASS=230.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC1CCCCC1 INCHI=InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12) INCHIAUX=MKWKNSIESPFAQN-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348173 SCANS=5146 50.047131 6747.734375 53.706989 8273.65918 57.519859 10616.806641 59.189991 8042.577148 83.086014 23153.40625 92.552597 23759.150391 96.844109 8278.303711 120.044762 12528.28418 126.127777 33369.585938 130.085983 19226.283203 130.977325 48812.027344 148.003647 1621782.25 148.039093 150921.34375 148.096527 29170.658203 162.019363 41472.128906 230.034241 49521.25 230.043686 36353.574219 230.081726 6260241.5 230.118088 241671.125 230.141785 18557.332031 230.174728 22796.025391 230.21022 14518.496094 248.091888 61036.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348174 PEPMASS=225.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC1CCCCC1 INCHI=InChI=1S/C8H17NO3S/c10-13(11,12)7-6-9-8-4-2-1-3-5-8/h8-9H,1-7H2,(H,10,11,12) INCHIAUX=MKWKNSIESPFAQN-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348174 SCANS=5147 52.024361 2978.30249 55.055199 5618.274414 71.982727 9179.87207 83.086067 26912.189453 88.978012 3604.367188 92.549606 2827.941162 92.554779 2295.534668 104.070778 6487.05127 104.992592 2171.047852 108.011673 6002.881348 118.438072 2028.362671 125.886253 2200.627686 126.021927 235618.65625 126.052559 5442.605469 126.108437 7223.855957 126.11274 5004.575195 126.127693 1103478.0 126.14682 6886.979492 140.037323 4173.602539 140.711823 2156.78833 163.063522 2515.652344 178.978058 1995.483765 194.109879 2455.672852 208.059753 4340.522461 208.099823 811185.625 225.126541 6505.605957 225.232025 746156.0 225.277725 4824.518066 END IONS BEGIN IONS TITLE=CCMSLIB00016348175 PEPMASS=243.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNC3CCCCC3)c[nH]c2c1 INCHI=InChI=1S/C16H22N2/c1-2-6-14(7-3-1)17-11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,17-18H,1-3,6-7,10-11H2 INCHIAUX=IJHNRNKVSNWVEH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348175 SCANS=5148 55.05534 191320.1875 60.106449 185287.03125 60.795601 207348.015625 80.618584 170157.65625 83.086052 1927431.125 92.548622 337617.09375 92.553772 427683.65625 100.112694 466465.4375 112.096283 883109.9375 112.112312 125338648.0 112.124733 603307.9375 112.128487 851631.875 115.054443 275622.34375 117.069992 425853.9375 118.065086 1875292.375 122.652069 198141.84375 126.127251 291127.78125 132.080734 4367423.5 132.222946 209914.734375 141.115372 224394.765625 143.073364 525686.75 144.043884 384460.1875 144.050232 407429.59375 144.057114 1597537.25 144.061829 1211474.0 144.080643 214288160.0 144.099457 1260876.0 144.104248 1484019.875 144.110809 566984.5 174.880524 190314.171875 208.38504 213346.84375 226.157394 311308.8125 243.185196 81929280.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348176 PEPMASS=243.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNC3CCCCC3)c[nH]c2c1 INCHI=InChI=1S/C16H22N2/c1-2-6-14(7-3-1)17-11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,17-18H,1-3,6-7,10-11H2 INCHIAUX=IJHNRNKVSNWVEH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348176 SCANS=5149 52.770168 22884.578125 54.582588 20068.859375 55.055271 20384.322266 55.790939 18536.621094 74.522957 21755.503906 83.086037 198127.75 90.238724 24678.242188 92.553467 31970.068359 100.112373 64031.707031 112.096336 79363.914062 112.112343 11668542.0 113.83844 23381.070312 117.070297 45616.585938 118.065361 139723.890625 118.499184 23193.492188 118.832932 21330.037109 126.127876 47859.363281 132.080704 356991.5625 137.022095 25239.130859 143.073059 40259.542969 144.037155 36848.203125 144.050354 47177.988281 144.057236 143348.625 144.062195 106242.875 144.080688 19246868.0 144.09964 101292.59375 144.104202 137483.125 144.117554 35290.652344 144.130844 26150.851562 173.869141 23939.363281 243.13446 54105.410156 243.185242 9494075.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348177 PEPMASS=243.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc2c(CCNC3CCCCC3)c[nH]c2c1 INCHI=InChI=1S/C16H22N2/c1-2-6-14(7-3-1)17-11-10-13-12-18-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,17-18H,1-3,6-7,10-11H2 INCHIAUX=IJHNRNKVSNWVEH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:4739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348177 SCANS=5150 54.38047 1629.838745 63.19714 1501.332153 67.900673 1994.460205 78.837593 1892.452393 90.081223 1861.989258 92.377632 1717.537964 92.553093 4492.3125 93.717308 1596.791748 95.086243 1743.356689 95.734291 1749.766724 99.761139 1904.114136 107.086594 1765.285889 109.101639 1702.480103 112.112328 39919.59375 132.968643 6354.858887 144.080643 56782.671875 148.964066 2270.843994 150.980347 3305.611084 156.692902 2075.511963 160.698151 1663.376099 160.964218 6087.412109 161.03743 9748.75293 161.132431 2427.886963 165.126923 1799.157104 178.959152 5961.884277 178.974838 12501.495117 191.364441 2007.143311 207.137344 2851.040527 243.115936 61823.488281 243.185425 86299.25 243.210373 2303.531494 243.287003 5766.475098 243.528152 2138.925293 END IONS BEGIN IONS TITLE=CCMSLIB00016348178 PEPMASS=220.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCCC2)cc1 INCHI=InChI=1S/C14H21NO/c16-14-8-6-12(7-9-14)10-11-15-13-4-2-1-3-5-13/h6-9,13,15-16H,1-5,10-11H2 INCHIAUX=BHUQACDIQJWKAM-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348178 SCANS=5151 55.041569 148913.90625 55.055012 629128.25 55.057171 78225.0625 77.039169 112685.179688 77.118103 79394.460938 83.08606 2956600.0 83.091049 134124.234375 90.037666 170802.84375 91.05497 250145.015625 92.033386 1278460.625 93.07045 539305.875 100.112427 5467535.5 100.11927 144199.5 103.054543 314590.09375 105.070236 425537.125 120.020531 84200.40625 120.027687 429749.28125 120.080917 90810.242188 121.031387 97799.492188 121.046677 491595.5625 121.050682 401545.78125 121.064873 74267712.0 121.079353 415958.0625 121.083107 503303.21875 136.075287 126144.78125 137.046677 96159.28125 138.038239 1325647.375 138.048065 151680.609375 138.091156 3233896.25 151.343369 79635.664062 156.651123 86060.5 157.504547 81176.578125 174.110809 213491.453125 202.15802 551088.375 203.142517 984789.1875 220.11618 2440594.5 220.16925 77708552.0 220.204437 391120.21875 220.213882 547507.875 220.264297 104599.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348179 PEPMASS=220.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNC2CCCCC2)cc1 INCHI=InChI=1S/C14H21NO/c16-14-8-6-12(7-9-14)10-11-15-13-4-2-1-3-5-13/h6-9,13,15-16H,1-5,10-11H2 INCHIAUX=BHUQACDIQJWKAM-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch2_P2_F1.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348179 SCANS=5152 55.0415 207359.234375 55.05518 565150.8125 56.696339 111588.171875 60.899872 137750.953125 61.302891 126365.328125 73.110741 115540.242188 74.72551 140155.625 83.086037 2877431.75 90.512413 115391.648438 91.054787 217121.6875 92.033409 279257.34375 92.5495 308560.71875 93.07032 473382.46875 100.112396 6155956.5 100.119148 155813.859375 103.054672 467336.375 105.07032 164810.03125 121.04657 570654.0 121.050941 385205.21875 121.06488 85969104.0 121.082817 645675.5625 124.853821 130170.109375 136.075806 225485.25 138.038101 423030.625 138.091171 3397601.0 138.101669 231963.65625 138.650223 139579.0 169.159286 134121.90625 203.142899 1042662.3125 220.123459 784510.25 220.133453 389308.28125 220.169281 84384912.0 220.204697 506491.78125 220.213593 517064.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016348180 PEPMASS=340.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21(23)24/h10-11,20,22H,3-9,12-19H2,1-2H3,(H,23,24)/b11-10- INCHIAUX=DFZLZPCTCUESPC-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348180 SCANS=5153 55.055 204074.375 55.752991 65547.039062 57.070621 205225.015625 58.065739 309547.34375 59.87381 64365.8125 61.816368 73993.765625 63.087811 64159.285156 69.070633 419268.6875 70.065987 844366.5 71.086166 111754.757812 72.709106 71567.9375 73.577347 119393.664062 80.890823 83394.28125 83.086189 515106.9375 83.512909 80415.539062 84.081413 753213.0 85.078712 144973.125 85.101608 118702.546875 85.723427 72719.34375 90.05545 497058.03125 92.550293 334262.90625 92.555893 139455.28125 96.84333 90181.773438 97.101273 329489.15625 97.236427 69888.585938 99.50441 86216.539062 116.070877 406456.40625 181.124237 99209.3125 294.227448 116101.96875 294.247162 312076.0 294.315247 47817296.0 294.368317 191639.703125 294.384369 329644.46875 340.210876 203620.046875 340.235077 524168.0625 340.252258 430255.65625 340.320679 77817848.0 340.389038 402810.3125 340.406372 582045.0 340.481018 120265.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016348181 PEPMASS=340.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21(23)24/h10-11,20,22H,3-9,12-19H2,1-2H3,(H,23,24)/b11-10- INCHIAUX=DFZLZPCTCUESPC-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348181 SCANS=5154 53.03093 28739.800781 55.05497 95955.125 57.070751 41619.910156 58.065868 80244.375 69.07061 260374.40625 69.196411 35888.683594 76.80278 38193.558594 77.065788 35549.855469 83.086273 225704.703125 86.714699 39277.933594 90.055603 186254.28125 92.551262 87093.210938 97.101669 198346.53125 102.054993 40995.496094 109.940376 38127.136719 111.117157 49684.398438 112.064827 33752.730469 138.131638 37080.027344 294.315247 7701148.5 335.098206 37494.753906 340.234863 61778.519531 340.32074 9260009.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348182 PEPMASS=425.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C24H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-24(26)28-21-18-19-22(25)23(29)30/h9-10,22H,2-8,11-21,25H2,1H3,(H,29,30)(H3,26,27,28)/b10-9- INCHIAUX=JSYZUNHHJXCTPM-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348182 SCANS=5155 56.897041 104108.625 57.413479 99650.8125 60.029701 101840.6875 60.053951 125189.414062 60.056499 1550829.25 69.070381 130384.4375 70.059807 107450.78125 70.062729 153898.4375 70.065933 2060870.75 72.081558 582733.5 74.454643 97366.570312 83.086403 188252.453125 84.081581 228671.5 92.55114 629665.5 97.076424 279682.34375 98.060341 140802.453125 111.117363 151531.84375 111.281387 111201.796875 112.087311 1928252.625 113.070831 115471.914062 114.102837 2624142.0 116.070877 1188724.375 118.086456 205166.109375 129.102005 157483.75 130.097519 1886711.0 146.534729 111525.140625 158.092316 3829788.0 213.461884 132474.46875 251.812927 128469.476562 268.30127 189866.78125 280.275482 292785.46875 280.299591 15106341.0 320.330872 6005646.0 322.316895 164376.796875 322.346466 7387274.5 364.368774 145999.078125 365.352631 322836.34375 366.336212 14382746.0 379.376465 378648.125 381.39447 510039.625 407.375092 397559.375 408.357056 794303.4375 425.381653 32777932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348183 PEPMASS=425.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C24H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-24(26)28-21-18-19-22(25)23(29)30/h9-10,22H,2-8,11-21,25H2,1H3,(H,29,30)(H3,26,27,28)/b10-9- INCHIAUX=JSYZUNHHJXCTPM-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348183 SCANS=5156 58.063839 19452.800781 60.015049 17399.652344 60.056499 310833.0625 70.065903 456477.8125 72.081306 116378.648438 92.549271 81806.992188 92.555618 43814.691406 97.076141 71043.640625 98.06015 51543.96875 112.087242 410883.59375 112.27063 24339.603516 113.070938 75319.070312 114.095207 28154.152344 114.102814 624901.625 116.070892 224325.109375 124.890533 22077.621094 130.08844 35825.082031 130.097412 473347.3125 135.425308 21369.544922 136.554901 21974.310547 140.081985 24242.544922 140.401962 23860.970703 158.092316 825395.3125 179.486008 21774.705078 268.298706 51417.800781 280.299164 303691.21875 320.291656 46616.769531 320.33078 1515311.625 320.369263 42687.996094 322.307709 46570.214844 322.346497 1807421.0 322.385345 53191.351562 364.369141 42254.59375 365.352051 91018.234375 366.336212 3219324.75 379.379852 49316.824219 381.395569 115894.945312 407.374268 95206.265625 408.355133 172237.953125 425.384094 5583539.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348184 PEPMASS=425.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25)26/h9-10,22,27H,2-8,11-21H2,1H3,(H,29,30)(H4,25,26,28)/b10-9- INCHIAUX=JDYXMVWVVFDJJF-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348184 SCANS=5157 56.897041 104108.625 57.413479 99650.8125 60.029701 101840.6875 60.053951 125189.414062 60.056499 1550829.25 69.070381 130384.4375 70.059807 107450.78125 70.062729 153898.4375 70.065933 2060870.75 72.081558 582733.5 74.454643 97366.570312 83.086403 188252.453125 84.081581 228671.5 92.55114 629665.5 97.076424 279682.34375 98.060341 140802.453125 111.117363 151531.84375 111.281387 111201.796875 112.087311 1928252.625 113.070831 115471.914062 114.102837 2624142.0 116.070877 1188724.375 118.086456 205166.109375 129.102005 157483.75 130.097519 1886711.0 146.534729 111525.140625 158.092316 3829788.0 213.461884 132474.46875 251.812927 128469.476562 268.30127 189866.78125 280.275482 292785.46875 280.299591 15106341.0 320.330872 6005646.0 322.316895 164376.796875 322.346466 7387274.5 364.368774 145999.078125 365.352631 322836.34375 366.336212 14382746.0 379.376465 378648.125 381.39447 510039.625 407.375092 397559.375 408.357056 794303.4375 425.381653 32777932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348185 PEPMASS=425.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25)26/h9-10,22,27H,2-8,11-21H2,1H3,(H,29,30)(H4,25,26,28)/b10-9- INCHIAUX=JDYXMVWVVFDJJF-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348185 SCANS=5158 58.063839 19452.800781 60.015049 17399.652344 60.056499 310833.0625 70.065903 456477.8125 72.081306 116378.648438 92.549271 81806.992188 92.555618 43814.691406 97.076141 71043.640625 98.06015 51543.96875 112.087242 410883.59375 112.27063 24339.603516 113.070938 75319.070312 114.095207 28154.152344 114.102814 624901.625 116.070892 224325.109375 124.890533 22077.621094 130.08844 35825.082031 130.097412 473347.3125 135.425308 21369.544922 136.554901 21974.310547 140.081985 24242.544922 140.401962 23860.970703 158.092316 825395.3125 179.486008 21774.705078 268.298706 51417.800781 280.299164 303691.21875 320.291656 46616.769531 320.33078 1515311.625 320.369263 42687.996094 322.307709 46570.214844 322.346497 1807421.0 322.385345 53191.351562 364.369141 42254.59375 365.352051 91018.234375 366.336212 3219324.75 379.379852 49316.824219 381.395569 115894.945312 407.374268 95206.265625 408.355133 172237.953125 425.384094 5583539.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348186 PEPMASS=383.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(22(26)27)19-21(23)25/h9-10,20,24H,2-8,11-19H2,1H3,(H2,23,25)(H,26,27)/b10-9- INCHIAUX=LKRKEOUFCHXQAS-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:909 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348186 SCANS=5159 50.90057 7813.638672 57.071091 10261.244141 60.04525 139841.03125 67.055298 25878.105469 69.067947 12210.509766 69.070572 51300.011719 70.065903 183034.75 71.086487 27909.8125 74.024773 28682.097656 76.040421 18052.779297 81.070976 72424.234375 83.086166 96857.046875 84.081909 33183.953125 87.056084 14339.779297 88.039886 818431.0 92.551407 63302.539062 95.086021 98274.257812 95.830673 11757.667969 97.101639 107957.625 98.097504 17398.337891 101.071739 25712.3125 109.101334 85820.0 111.117691 51161.078125 113.7556 10571.262695 114.055717 15804.258789 116.070869 251145.90625 123.117622 33514.570312 128.07074 212090.5 128.079239 15537.521484 133.060715 25136.304688 142.086197 275166.0625 156.101944 58054.375 166.15976 24263.861328 170.117859 24285.103516 189.563416 10536.480469 216.677277 11857.283203 268.2995 142213.203125 278.284058 682058.75 280.300446 28182.564453 292.299408 51190.929688 294.316223 34670.488281 296.295319 41358.3125 306.27948 26753.878906 320.293915 67600.75 320.330231 539363.25 324.289276 3106053.0 331.544067 11613.650391 337.321136 855220.5 337.363708 33056.445312 338.304779 83631.75 365.308411 18945.851562 365.352905 388110.40625 366.336456 1331488.125 366.372345 17766.306641 366.385925 10472.041992 373.521576 11857.879883 383.325531 3977542.5 383.362701 265418.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016348187 PEPMASS=405.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C22H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20(22(26)27)19-21(23)25/h9-10,20,24H,2-8,11-19H2,1H3,(H2,23,25)(H,26,27)/b10-9- INCHIAUX=LKRKEOUFCHXQAS-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348187 SCANS=5160 62.620731 2298.280518 82.22316 2346.619141 83.060989 14058.744141 84.663612 2467.007812 92.549271 12282.985352 92.555481 5485.503906 95.060631 4060.040283 109.777046 2334.164795 110.021339 5385.45459 110.071274 6025.111328 120.989342 7466.595215 125.090012 3037.926025 129.95961 2670.451172 134.564102 2562.354492 138.016113 156465.515625 138.05191 8724.359375 144.848068 2989.913818 302.281464 225101.0625 302.313416 4667.90625 302.332733 3801.311523 308.373077 2724.696777 316.296143 6424.53418 320.258087 3454.977783 320.292023 39343.238281 340.266876 2810.203125 346.271393 153610.90625 346.311035 4427.714355 358.319092 7027.766113 359.324402 156271.15625 360.294861 4885.942383 360.336578 67145.289062 361.315216 9719.211914 361.337982 12011.629883 362.352295 3111.657715 370.266968 4532.432617 405.306488 632260.6875 405.416138 4404.162109 406.342682 54890.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016348188 PEPMASS=384.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h9-10,20,23H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)/b10-9- INCHIAUX=UCDKFQLRUPUWJP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348188 SCANS=5161 55.054932 81011.484375 57.070572 65107.496094 58.900299 19580.746094 60.044971 110824.375 67.054993 31221.072266 69.070686 184346.15625 70.062721 28026.570312 70.065842 276341.40625 71.069008 71505.515625 71.086014 33325.375 72.081268 33348.871094 74.024231 57882.570312 81.070236 74100.210938 83.086166 226658.984375 84.044853 31362.875 84.081291 55518.679688 85.101501 53363.96875 86.096718 41492.476562 88.039917 818729.4375 90.037537 60866.769531 92.551941 142842.78125 95.086082 122597.140625 97.101532 167178.25 102.055077 89274.96875 109.101082 90498.210938 111.116829 60486.519531 116.033928 57121.988281 116.070953 297353.84375 117.073936 105666.132812 123.116837 43810.527344 128.070374 122176.320312 130.086258 34238.898438 134.044495 137308.046875 142.086365 196502.765625 143.089264 24659.015625 156.101151 45973.71875 156.991043 29549.103516 180.174454 26871.054688 196.20575 43183.933594 212.200699 122257.679688 214.161392 80923.960938 222.221588 35017.1875 230.157639 119327.007812 242.156281 41290.253906 242.209747 44756.933594 258.151733 33277.9375 258.205688 34732.519531 268.298462 35745.160156 269.303223 153533.6875 278.28418 481084.4375 279.287292 136353.3125 292.299408 62148.1875 294.314148 97509.882812 320.293304 142641.0625 320.329559 431792.9375 321.334351 1032682.375 322.309174 381455.46875 324.289368 1767198.25 324.324402 68119.976562 325.292664 469465.90625 336.361755 37927.996094 337.364105 34882.378906 338.300934 917413.0 338.339539 337252.84375 338.371582 499035.28125 356.297668 275443.59375 366.281097 169614.328125 366.337158 508044.28125 367.339691 1889807.625 384.30899 4520701.5 384.368011 565173.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348189 PEPMASS=384.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C22H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(22(26)27)19-21(24)25/h9-10,20,23H,2-8,11-19H2,1H3,(H,24,25)(H,26,27)/b10-9- INCHIAUX=UCDKFQLRUPUWJP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:4538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348189 SCANS=5162 55.055099 6616.743164 57.070641 5415.750488 57.535 2151.171631 58.267891 2362.029541 60.04501 8527.195312 65.664337 2330.943359 67.055008 3824.54126 69.070618 17742.521484 70.065643 5368.841797 71.086243 4490.489746 74.024261 5927.509277 81.070396 8649.880859 83.086113 22045.816406 84.044693 2816.983643 85.101562 3574.804688 85.903038 2994.411377 88.039848 106512.515625 92.548576 6478.244141 92.55439 6875.823242 95.086021 9058.25 96.075912 4725.759277 97.101601 22199.15625 99.044273 5867.691895 102.055428 22317.287109 109.101372 11402.972656 111.117073 6478.347168 114.091843 4427.047363 116.034271 11297.225586 116.070572 5552.994629 123.117058 3668.013916 128.034546 3086.202881 128.070618 19336.269531 132.877777 3030.939453 133.101105 6398.218262 134.044785 19936.003906 142.086349 22826.269531 145.100082 3120.499023 146.044586 4116.981445 152.949493 2488.225342 156.101624 12480.975586 160.096634 8387.355469 232.519119 3042.523682 278.283844 74522.0 280.299805 7129.991699 292.298798 8853.249023 294.316193 6573.938965 306.278625 3393.707764 320.294006 15297.979492 320.328766 5148.733887 321.33429 10171.443359 322.308899 3920.233887 324.289215 269980.15625 338.305084 199214.078125 338.339874 10161.246094 349.855804 2979.890381 366.351288 4569.282715 367.339172 16520.554688 384.309509 907076.1875 384.346771 50688.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016348190 PEPMASS=398.329 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h9-10,21,24H,2-8,11-20H2,1H3,(H,25,26)(H,27,28)/b10-9- INCHIAUX=WYBFOZWHWIVMHP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348190 SCANS=5163 55.05518 14090.137695 56.05032 10858.071289 57.07069 13581.1875 67.054909 18808.189453 69.070831 44082.109375 70.065887 36579.921875 71.086082 14102.551758 73.183952 8333.830078 74.897713 8638.442383 81.070534 30734.609375 83.086243 43734.410156 84.045082 111255.851562 84.076393 17619.59375 84.08139 353337.6875 85.047958 10602.024414 85.084778 83048.34375 86.096909 25599.015625 86.975822 8806.413086 90.037621 16207.513672 92.550583 37727.667969 95.085983 31853.695312 97.101547 35271.054688 98.060417 81273.929688 98.096581 18137.421875 100.112488 12508.428711 102.055367 34475.507812 109.101517 21144.951172 112.07579 12313.394531 114.055199 109646.09375 115.058517 11552.9375 116.070793 11779.228516 128.070465 24259.021484 130.049973 280162.875 130.086288 197426.765625 131.053406 48140.109375 131.090088 65510.714844 133.03183 168499.640625 140.788055 8759.493164 142.049789 164046.171875 143.053131 26498.841797 147.218781 9012.824219 148.05986 10827.472656 155.477692 8578.686523 168.174973 18820.878906 173.484909 10737.536133 182.189774 33831.613281 188.892349 11219.946289 196.169876 10313.619141 210.221573 41631.21875 222.185638 12532.197266 224.200821 9883.180664 226.215668 62473.890625 238.180283 20839.337891 242.911423 10709.458984 254.17395 15150.865234 256.226929 40142.71875 268.190521 51990.847656 268.298859 21974.746094 269.303314 36852.0 272.222321 25513.128906 278.283417 13440.759766 278.949707 9262.540039 282.20578 23607.560547 304.299469 121516.328125 306.314941 15498.788086 318.315399 78374.976562 324.2901 15657.168945 334.309326 255896.765625 334.346832 272143.34375 335.313599 57598.429688 335.349487 606355.625 338.286621 300281.65625 339.30838 20298.128906 340.320007 19919.347656 348.272675 10710.408203 350.304535 26943.849609 352.317017 272617.53125 352.3573 365823.125 353.359314 36976.859375 362.304871 36687.617188 364.320374 331748.34375 380.313782 226964.03125 380.356079 222204.875 381.355927 1203780.75 398.320038 850376.3125 398.38028 760306.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348191 PEPMASS=398.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h9-10,21,24H,2-8,11-20H2,1H3,(H,25,26)(H,27,28)/b10-9- INCHIAUX=WYBFOZWHWIVMHP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348191 SCANS=5164 55.054031 11209.163086 55.056629 9429.831055 55.690269 4366.046875 57.069809 8153.754883 57.07209 4872.617188 69.069313 26641.673828 69.073303 8712.711914 70.064743 10647.841797 71.085281 4946.472168 83.084633 39778.316406 83.089943 7412.106445 84.043419 102577.25 84.049004 20014.033203 84.079803 51834.6875 84.085358 12403.609375 85.027939 9483.109375 85.083359 14341.894531 85.087738 5222.018555 91.593399 4634.114258 92.549263 17692.720703 92.555611 12247.801758 96.043259 4597.5625 97.099968 31890.615234 98.058823 104784.25 98.065933 14670.517578 99.578743 6969.375 101.697083 4877.705566 102.053703 26517.025391 111.116096 7080.26416 114.053497 84910.265625 116.069023 19593.980469 130.048141 208674.046875 130.058472 14631.96582 130.086197 43258.828125 131.032104 11580.053711 131.08783 17046.728516 142.049881 124616.15625 148.058655 16780.765625 149.976334 4999.381348 151.791245 6275.738281 153.790756 4796.824707 169.643356 5129.647461 185.088989 5145.661621 265.690796 5628.623535 268.299866 24628.314453 277.918854 5532.8125 306.31369 19047.386719 316.299347 16694.099609 334.309998 172428.96875 334.342651 7037.467773 335.31012 6880.295898 335.349823 112658.703125 338.286377 7234.019043 352.320435 787899.625 353.358398 11231.984375 362.305176 75859.390625 380.315765 154421.140625 380.364227 9724.28418 381.318848 6232.084961 381.355377 192809.484375 398.219635 13066.724609 398.32666 1859452.75 398.381378 140542.65625 399.328583 6380.308594 421.62442 5118.525879 END IONS BEGIN IONS TITLE=CCMSLIB00016348192 PEPMASS=398.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h9-10,21,24H,2-8,11-20H2,1H3,(H,25,26)(H,27,28)/b10-9- INCHIAUX=WYBFOZWHWIVMHP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348192 SCANS=5165 55.05529 7362.154785 57.07085 7214.23877 63.508541 6298.833496 67.055199 20520.998047 68.05014 10760.78418 69.070824 30639.566406 70.065964 138550.4375 72.081909 8931.341797 75.259903 8215.867188 81.070633 34098.101562 83.086197 19490.695312 84.081398 154113.03125 85.084877 10483.493164 91.078506 9475.773438 92.554031 41081.988281 95.086243 36493.179688 95.347267 7957.696777 98.097023 9967.473633 100.075996 21195.158203 109.101486 19813.638672 110.096603 9297.606445 114.055237 143587.453125 116.070908 61973.59375 128.070709 120591.101562 130.050186 35611.78125 130.086899 15847.020508 133.031845 119693.84375 134.148849 8114.027344 140.14418 10114.724609 142.050217 28643.099609 166.159073 13198.181641 168.174454 128596.609375 178.159317 17657.771484 182.190308 238983.984375 192.174973 27060.976562 192.615143 10405.907227 194.154556 8186.677734 194.190613 12019.819336 196.169769 48651.4375 196.205612 8703.688477 206.190201 20920.650391 208.169464 24709.337891 210.184784 81227.96875 212.164825 11306.788086 222.185272 138865.71875 224.16452 42691.476562 224.200668 59708.84375 226.182449 9173.102539 226.216568 16615.054688 236.200745 82596.015625 238.180298 76620.765625 240.159225 26212.611328 240.194687 15200.592773 242.173676 16972.5625 252.195923 35675.351562 254.174591 95430.507812 254.213287 10640.176758 256.190216 28442.363281 264.034821 10368.746094 266.211609 9733.388672 268.19046 333141.40625 270.206421 14143.613281 278.282776 9385.158203 280.22702 19455.591797 282.206238 217310.984375 292.299805 18818.0625 296.215118 8999.076172 304.299316 37965.515625 310.23645 15926.299805 316.299957 14103.704102 318.259979 12100.708008 318.315277 614546.875 334.310059 1278461.625 334.343872 55878.46875 335.314301 13895.59668 335.349365 72593.4375 336.328156 39606.644531 338.288208 13386.902344 350.305359 17466.837891 352.303253 84713.742188 352.355896 72971.734375 362.304779 23746.974609 364.320465 2001027.625 380.315216 1535870.625 381.311096 11260.234375 381.35553 124356.328125 398.306213 245272.546875 398.376068 60187.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016348193 PEPMASS=420.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26/h9-10,21,24H,2-8,11-20H2,1H3,(H,25,26)(H,27,28)/b10-9- INCHIAUX=WYBFOZWHWIVMHP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348193 SCANS=5166 50.436741 1985.001099 59.323582 2142.955811 63.746231 2232.143066 67.664398 2049.486328 69.613663 2169.268311 77.709373 2304.499512 83.060867 5432.571777 92.047691 20959.041016 92.552238 13901.374023 110.071587 3720.177979 117.699951 2745.169434 124.0868 4583.583984 136.036957 50542.105469 164.117844 2702.731445 167.166351 2404.060547 168.174576 62908.382812 173.271103 2405.323975 182.177811 2712.461914 182.190262 166689.671875 182.206909 5381.714844 192.099915 3508.25415 234.146454 19982.630859 235.154312 13844.966797 244.167892 3639.758789 245.635696 2628.200684 248.162674 8845.49707 249.170502 5559.133789 258.183502 6973.933105 264.157532 8783.269531 276.156006 3634.528076 278.172058 7647.822754 290.172272 150183.21875 294.31543 26715.308594 304.188049 149010.921875 304.224121 4846.970703 304.549561 3108.942139 306.276001 4710.760254 317.28656 2987.640869 318.203979 5046.228027 340.320862 61238.125 340.355316 2082.771729 341.325104 3379.792725 356.305389 13314.664062 360.336884 11675.695312 374.313416 31415.761719 374.354889 10173.794922 376.32962 3133.163574 376.371155 3394.881348 386.939545 3199.42334 390.570435 3164.937256 391.04657 2652.646729 402.299805 38844.273438 420.309265 106774.859375 420.358856 20902.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016348194 PEPMASS=397.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h9-10,21,25H,2-8,11-20H2,1H3,(H2,24,26)(H,27,28)/b10-9- INCHIAUX=JWIJMGKKOMMKLZ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348194 SCANS=5167 55.055038 56252.183594 55.406521 30934.583984 55.558239 33493.195312 57.070621 48993.257812 64.823486 47781.5625 69.070663 190823.828125 70.065697 87168.929688 71.086143 56971.253906 74.306236 33318.890625 76.273956 37877.628906 81.07016 41709.394531 83.086113 214894.953125 84.045067 789470.4375 84.081444 2218842.25 84.089081 52476.988281 85.029068 67186.835938 85.101517 53817.628906 92.55114 189980.71875 97.101723 212710.734375 98.05455 79358.1875 98.060501 796006.4375 98.096878 83155.414062 101.654778 42517.976562 102.055267 170031.609375 111.117149 65840.0 112.076202 57288.160156 114.055252 1294353.875 130.049927 4182701.25 130.078583 22452.730469 130.086288 1327951.75 133.101364 95144.539062 142.049896 2337495.0 158.889954 36743.386719 252.269073 71623.429688 268.191895 47718.015625 268.299561 387083.625 296.223267 59451.03125 306.315582 114021.929688 333.295105 49848.304688 334.309601 1106691.625 334.346741 3098874.25 338.304626 193369.84375 351.296051 55734.277344 351.337006 924439.375 351.378784 58681.800781 352.358368 216380.046875 379.369019 452175.0625 380.313507 1450753.375 380.352142 5105286.0 397.235779 57110.503906 397.341187 6469213.0 397.38092 3292194.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348195 PEPMASS=397.343 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h9-10,21,25H,2-8,11-20H2,1H3,(H2,24,26)(H,27,28)/b10-9- INCHIAUX=JWIJMGKKOMMKLZ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348195 SCANS=5168 55.05521 78882.140625 57.070751 53294.335938 63.357109 8568.761719 64.053001 9218.930664 66.055634 8888.515625 68.050194 55358.296875 69.070679 202207.46875 70.065971 34187.765625 71.086342 56964.8125 80.550072 8840.705078 81.07048 10426.311523 83.086197 201559.921875 84.045036 1096690.25 84.081421 376285.875 85.028923 89604.742188 85.101883 35505.855469 86.060654 40680.691406 87.449837 10463.088867 92.552254 58634.453125 95.086243 18300.927734 96.044983 53711.0 97.101723 190294.6875 98.060516 971720.9375 98.096733 14677.542969 99.333817 12831.183594 102.055473 141022.890625 111.117393 78475.53125 112.039993 14794.3125 112.075951 19152.074219 114.055267 1481184.375 125.132393 15485.574219 130.049957 4623264.5 130.076584 22474.363281 130.08638 244563.671875 142.049896 2652407.5 156.065292 22296.005859 160.060455 21609.863281 170.081787 26536.228516 184.097015 23873.865234 198.11235 33989.921875 210.188278 13035.754883 212.127975 47411.503906 226.143326 39041.167969 240.159714 40112.886719 254.175278 47964.308594 264.230713 11265.543945 268.190094 66341.484375 268.299683 181100.109375 276.125122 13107.927734 282.205292 36627.691406 296.221405 49389.859375 306.31543 112107.054688 310.237305 45776.992188 324.25293 36628.46875 334.309479 1129159.75 334.346741 541243.125 336.36264 14267.638672 338.271057 19760.054688 338.304535 49447.84375 351.336639 891312.625 352.319275 52808.878906 352.354645 18654.335938 379.370605 65589.640625 380.314514 1579566.75 380.353851 548096.8125 380.420013 16822.169922 397.234528 39427.398438 397.341095 6245379.0 397.452484 41741.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016348196 PEPMASS=419.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21(23(27)28)18-19-22(24)26/h9-10,21,25H,2-8,11-20H2,1H3,(H2,24,26)(H,27,28)/b10-9- INCHIAUX=JWIJMGKKOMMKLZ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348196 SCANS=5169 58.763309 2067.700928 62.393452 2210.287354 66.621208 2227.451416 69.56308 2298.969482 76.672867 2403.325195 81.01902 3060.234619 88.039917 5748.198242 92.553162 12260.613281 100.327591 3456.835449 124.037086 36625.558594 152.031311 21451.037109 309.334076 4536.774902 325.291534 5620.034668 326.298737 3144.740967 327.307831 10138.798828 334.321442 9222.553711 353.321869 3018.576904 354.616882 2997.883789 355.339203 5815.385742 360.336304 4603.597168 361.339813 45673.554688 373.327057 16314.824219 375.330719 4361.148438 380.327484 5602.304688 389.351562 4788.94043 401.313568 700854.75 402.297333 170939.59375 417.348511 23623.369141 419.322601 382402.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016348197 PEPMASS=326.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(=O)O INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h9-10,21H,2-8,11-19H2,1H3,(H,22,23)/b10-9- INCHIAUX=UZCGWDVAAVGXFV-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348197 SCANS=5170 50.430222 60294.796875 55.054989 336895.96875 56.876652 70368.851562 57.070679 146530.78125 62.81142 73791.546875 67.673767 67119.679688 69.070663 654416.75 71.086082 207966.21875 76.0401 826951.1875 79.669617 69808.21875 83.086212 953216.4375 84.081123 102177.601562 85.101624 129532.625 87.992363 64402.984375 88.039787 276190.0 92.552223 106183.71875 97.101791 516420.0 98.09713 94615.335938 111.117264 246983.28125 117.069641 93637.78125 121.710701 95949.226562 146.456146 65035.898438 151.363266 71424.226562 178.620453 73043.851562 190.173294 75182.617188 196.98381 83972.828125 280.299652 5621883.0 280.330841 155778.734375 321.98822 85270.164062 326.305023 21343784.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348198 PEPMASS=326.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(=O)O INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20(22)23/h9-10,21H,2-8,11-19H2,1H3,(H,22,23)/b10-9- INCHIAUX=UZCGWDVAAVGXFV-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348198 SCANS=5171 55.055271 454405.3125 57.070801 392558.1875 65.843697 56813.542969 69.070679 1550679.25 71.085907 230616.671875 76.039993 1569861.5 81.070221 153138.9375 81.575188 132547.28125 82.000931 53076.527344 83.086143 1749926.375 84.080887 168486.625 85.101402 258155.421875 88.039879 556889.375 92.549042 252623.546875 92.555397 143024.390625 95.085808 162995.703125 97.095787 90730.820312 97.101631 1349805.625 98.096489 221666.9375 109.101227 118307.023438 111.117104 458763.25 111.551262 59521.277344 112.111748 102642.304688 130.819931 68715.007812 133.63443 58777.808594 144.437546 73221.8125 242.014832 63394.0625 280.299561 10424412.0 326.223816 242740.4375 326.304901 42522632.0 326.366852 216674.140625 326.385681 292756.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348199 PEPMASS=425.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23(28)27-24(22(2)3)25(29)30/h11-12,22,24,26H,4-10,13-21H2,1-3H3,(H,27,28)(H,29,30)/b12-11-/t24-/m0/s1 INCHIAUX=PHAMRHIZPYVGTN-IPYQYMIDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348199 SCANS=5172 51.360649 140354.484375 56.763882 133981.046875 60.05653 1232911.5 62.082981 147142.125 66.373039 202860.53125 69.070602 311035.21875 70.065697 1437639.75 70.124329 156381.65625 72.081284 854036.0625 81.070419 272472.03125 83.085999 290761.4375 84.081207 263403.5 92.549522 701063.625 95.086327 266264.90625 97.076576 245208.984375 98.097038 294941.6875 112.087196 1185977.875 113.071381 214388.953125 114.102913 2448288.0 116.070709 823917.9375 118.08625 482117.375 126.126877 203701.09375 129.102402 300669.03125 130.097458 1684816.0 143.163284 196362.25 158.092239 3083327.5 211.865524 192890.703125 280.299622 39767536.0 281.30426 235200.0 298.104858 196148.78125 305.319702 205129.46875 320.330627 5040344.0 322.346405 6231742.5 365.352448 382517.8125 366.336243 10683476.0 372.886047 207458.8125 379.372772 268748.71875 381.394501 272574.875 408.35849 409133.8125 425.376953 33179932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348200 PEPMASS=425.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C25H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-21-23(28)27-24(22(2)3)25(29)30/h11-12,22,24,26H,4-10,13-21H2,1-3H3,(H,27,28)(H,29,30)/b12-11-/t24-/m0/s1 INCHIAUX=PHAMRHIZPYVGTN-IPYQYMIDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348200 SCANS=5173 60.620682 71519.109375 70.065987 114305.46875 72.081383 145807.015625 81.070374 59814.898438 83.086327 61536.839844 84.081093 93407.179688 92.549698 236681.140625 95.085869 87126.328125 97.101593 71864.164062 98.097092 101255.0625 109.10154 86748.046875 112.112587 78096.789062 114.10318 97169.445312 118.08625 219743.03125 129.102341 80295.945312 132.034561 58724.839844 158.092346 130570.59375 198.596436 54850.574219 280.299622 16246701.0 320.330933 194598.34375 322.346252 272379.84375 358.927704 72922.539062 366.33609 644135.6875 379.368286 158637.59375 425.373718 11579719.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348201 PEPMASS=406.343 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h9-10,20-21,23,26H,2-8,11-19H2,1H3,(H,25,27)(H,28,29)/b10-9- INCHIAUX=LFMHIMPMWQXPDH-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348201 SCANS=5174 83.061028 3172207.0 86.27626 55210.546875 90.082336 72265.101562 92.548401 94529.671875 92.554817 186464.546875 95.060944 979354.625 97.818558 63226.632812 101.582939 63695.515625 109.063797 113811.984375 110.071548 931538.5625 111.05545 91353.976562 124.078194 73480.3125 124.087059 1095803.875 139.049088 52092.277344 156.076431 103019.328125 178.323212 55674.671875 266.283997 140414.765625 268.299255 219397.4375 278.284607 71072.132812 280.299652 401326.40625 299.328766 57187.324219 360.336884 40376920.0 360.428619 279529.90625 362.352539 4214916.0 362.38739 76654.625 388.332031 283697.5 406.23056 235299.359375 406.253143 145600.421875 406.342499 32329188.0 406.453491 235076.453125 406.48526 86199.640625 407.341644 58572.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016348202 PEPMASS=406.343 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h9-10,20-21,23,26H,2-8,11-19H2,1H3,(H,25,27)(H,28,29)/b10-9- INCHIAUX=LFMHIMPMWQXPDH-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348202 SCANS=5175 68.049873 403074.78125 77.298561 391836.0625 82.71846 355266.5 83.061043 15517407.0 90.082428 691133.25 92.550018 1858386.125 93.044647 582260.6875 95.06086 5943076.0 101.583717 490940.53125 106.94281 422796.5625 109.063499 998654.9375 110.065163 413898.53125 110.071609 5443570.5 124.08699 7372382.5 146.478058 473375.5625 166.453064 422157.71875 174.973053 394686.0 237.02887 493000.78125 240.329361 493436.6875 265.580231 416086.53125 266.283905 1295599.125 280.299713 1447730.75 360.336853 176281040.0 362.352417 14029078.0 388.330231 570393.4375 406.342438 128764944.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348203 PEPMASS=406.343 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h9-10,20-21,23,26H,2-8,11-19H2,1H3,(H,25,27)(H,28,29)/b10-9- INCHIAUX=LFMHIMPMWQXPDH-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:4526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348203 SCANS=5176 65.029518 2050.711182 69.782654 2090.743164 71.305893 2141.960449 72.800591 2120.905029 83.060951 46133.792969 85.554626 2332.929199 92.551193 7003.987305 95.060623 13462.577148 100.584068 2384.55249 110.07132 18621.236328 120.47287 2400.290039 123.443153 2493.732422 124.024803 2892.244141 124.086861 17746.597656 162.010666 2535.246826 167.054916 3568.648926 190.20256 2530.263428 219.275558 2669.291504 223.063477 8253.792969 225.042175 4989.73877 264.133484 2559.365479 266.286041 2939.805908 299.061523 3826.922363 307.037415 2575.243896 356.449249 3020.421387 360.336548 503419.78125 362.351593 35660.054688 406.342133 317223.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016348204 PEPMASS=428.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h9-10,20-21,23,26H,2-8,11-19H2,1H3,(H,25,27)(H,28,29)/b10-9- INCHIAUX=LFMHIMPMWQXPDH-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348204 SCANS=5177 50.158779 2471.760742 51.810749 1931.391113 52.84103 2155.335205 57.24263 2295.179932 60.056358 5836.981445 66.130493 2294.42749 70.065918 6287.391602 71.069359 3959.333496 72.081223 3886.824219 86.097443 3974.230225 92.554077 10881.53418 104.987389 2409.776123 105.042671 2162.544434 107.079338 3181.201416 109.203377 2278.908203 112.08709 3933.93042 114.102623 8061.67041 114.987717 2471.790039 116.070862 2796.75415 117.042557 43232.769531 130.097488 5865.845703 132.053314 54678.722656 132.080414 4129.51123 133.037506 41523.292969 133.060806 17141.34375 134.068787 5085.525879 158.092606 9750.556641 159.096115 3893.812988 161.031998 5576.370605 256.18985 4840.506836 280.300842 5412.804688 281.302551 10089.734375 282.310303 17051.619141 283.318146 44148.324219 302.280426 16270.47168 310.741852 3134.036621 320.29306 5348.632324 322.34314 3865.833252 323.348694 23879.503906 325.364716 20584.078125 332.330353 3822.785889 338.287933 3394.465576 346.272736 5041.629395 350.340942 49711.425781 354.280884 3522.696045 355.3172 2853.247559 364.317322 3374.306885 368.256134 4733.536133 368.345337 5088.341797 369.353668 52677.492188 378.337433 7554.418457 382.31665 14661.686523 382.386902 3272.764648 384.337433 13807.805664 396.347809 26170.609375 400.335693 4743.191406 410.312134 24563.957031 410.357147 5163.973145 428.203735 6680.713379 428.324738 825404.4375 428.39325 132797.4375 429.327148 3569.297119 END IONS BEGIN IONS TITLE=CCMSLIB00016348205 PEPMASS=423.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h9-10,20-21,23,26H,2-8,11-19H2,1H3,(H,25,27)(H,28,29)/b10-9- INCHIAUX=LFMHIMPMWQXPDH-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348205 SCANS=5178 53.960701 2459.301758 60.05637 8257.279297 61.407951 2061.30835 67.055237 2438.119629 70.065941 14248.626953 71.373947 2657.147217 72.081444 6559.695801 78.487053 2073.074219 81.070518 4245.724121 83.060982 31421.519531 84.064346 5438.594238 84.081512 4054.182617 84.778297 2410.282227 92.55423 3152.712402 95.060913 10623.646484 95.086151 10043.072266 103.362038 2557.373779 109.064247 3544.062012 109.101646 3651.871826 110.07164 10275.665039 112.087097 11232.799805 114.102867 19910.605469 116.070847 7108.415039 118.087311 2592.068115 123.116898 3973.317383 124.08725 11060.621094 125.090393 2965.638916 130.097626 15348.474609 133.346497 2318.945801 150.103134 2519.726318 158.059982 10084.368164 158.092468 26353.980469 167.651306 2576.705322 199.357117 2584.289551 207.359543 2758.210938 234.196365 5098.453125 235.199615 14235.568359 244.240067 2891.90918 250.191422 8864.423828 251.19426 15144.667969 266.284546 3548.141113 278.284058 196365.5625 280.203125 3463.751709 281.205688 5120.85791 296.197662 3826.466309 297.200012 8039.869629 318.315002 54584.878906 320.294769 2003.650024 320.330627 60716.480469 331.123352 2822.356689 358.322052 6646.661133 359.32431 112889.546875 361.340393 19298.330078 363.352386 4989.015137 364.320892 111630.335938 376.331909 11161.618164 377.33493 179991.265625 379.349548 11601.844727 405.328918 71463.109375 423.358795 211716.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016348206 PEPMASS=423.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-23(24(28)29)19-22-20-25-21-27-22/h9-10,20-21,23,26H,2-8,11-19H2,1H3,(H,25,27)(H,28,29)/b10-9- INCHIAUX=LFMHIMPMWQXPDH-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348206 SCANS=5179 60.056499 147388.734375 67.672836 9117.832031 69.070663 12736.933594 70.06591 208475.609375 72.081429 40611.878906 73.984619 9802.678711 83.060928 111426.84375 84.064133 17333.78125 84.081497 23918.902344 86.955704 9088.857422 88.220337 10966.725586 92.550743 64948.980469 95.060989 28742.324219 95.085617 18867.992188 97.076431 28218.128906 98.060333 13868.114258 99.230698 12364.994141 110.071503 43542.445312 111.055489 13270.31543 112.08725 200444.4375 113.071091 13639.390625 114.102867 256860.984375 116.070831 118918.554688 124.087013 34192.34375 130.097549 171439.171875 158.092331 319746.25 234.195877 38742.457031 235.198959 42549.671875 250.192856 17072.544922 251.194611 49335.910156 266.2836 29202.277344 278.284729 13992.913086 280.203186 12946.714844 285.417694 11195.345703 297.19986 11150.580078 318.315277 622907.125 320.30304 19167.517578 320.33075 726460.75 320.369873 16479.28125 325.148743 12489.014648 358.319733 21992.076172 359.324432 371575.6875 361.341309 80669.671875 363.336212 25115.902344 364.320496 1206191.625 376.332092 32095.605469 377.334137 623986.4375 379.344055 23627.425781 379.385742 20688.671875 405.326538 216093.0 406.340881 40444.484375 423.37439 1860609.0 435.868256 12307.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016348207 PEPMASS=368.298 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C22H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21-18-20-25-22(21)24/h9-10,21,23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1 INCHIAUX=PCOZIQRJFWTVKU-YUQDSPFASA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348207 SCANS=5180 52.01445 1913.393555 52.772141 1776.059448 56.05019 3805.673096 61.295368 1956.171997 69.06115 2280.296875 69.070343 8562.160156 73.010834 2305.381104 79.529518 2143.684082 83.086182 12353.726562 85.074417 3030.484375 88.470459 2599.20874 89.344101 2424.146484 90.037727 29157.140625 91.82251 2732.138672 92.004044 2198.124268 92.548042 4789.436523 92.55426 11820.041992 97.101318 9562.208008 101.00576 5867.355957 102.037331 5433.956055 104.053108 28449.398438 111.116982 2537.685547 118.031883 9243.087891 133.100677 7649.315918 144.083389 2889.764648 213.676849 2478.978027 232.378128 2630.744385 247.512527 2928.212402 266.282959 2657.412354 278.613098 2343.361328 294.315002 8379.060547 306.31488 50200.167969 308.330139 11037.041016 337.912323 3016.247314 340.217804 6763.995117 340.302795 1011406.875 340.388855 8158.76416 341.303741 5762.71582 350.285309 12478.875 368.297699 468455.4375 368.344055 14283.699219 368.385071 2807.654785 368.424988 6142.433105 369.30014 3359.685547 END IONS BEGIN IONS TITLE=CCMSLIB00016348208 PEPMASS=368.298 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C22H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21-18-20-25-22(21)24/h9-10,21,23H,2-8,11-20H2,1H3/b10-9-/t21-/m0/s1 INCHIAUX=PCOZIQRJFWTVKU-YUQDSPFASA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:4544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348208 SCANS=5181 51.042728 1731.699707 52.219158 1870.702271 57.693939 1913.749878 90.03772 10706.541992 92.54969 9085.183594 104.053223 4379.894531 117.070061 5970.125488 242.242264 2362.621582 306.315338 8863.810547 322.345764 35205.660156 327.078735 3456.059326 331.548706 2703.790039 340.302795 228189.828125 368.297424 112305.609375 368.350342 51326.019531 368.422424 3729.23999 END IONS BEGIN IONS TITLE=CCMSLIB00016348209 PEPMASS=382.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C24H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(3)5-2/h12-13,22-23,25H,4-11,14-21H2,1-3H3,(H,26,27)/b13-12-/t22-,23-/m0/s1 INCHIAUX=GMMFQJYAPNOXBT-HJCBPWMVSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348209 SCANS=5182 59.02787 9310.369141 64.990463 10577.643555 67.055 29860.691406 68.050179 10865.463867 69.070557 83408.875 70.065964 118819.84375 71.086143 14518.603516 81.070511 41159.75 83.086121 59690.886719 84.081223 141773.640625 85.328667 8950.038086 86.097061 138838.140625 90.757347 10171.313477 91.0784 12139.509766 92.548561 21703.494141 92.555077 38500.8125 95.085831 57084.65625 97.101631 36561.515625 100.076149 22404.992188 100.11232 54301.578125 109.101593 22715.822266 114.055321 21924.908203 116.070824 101400.0625 119.667503 12119.993164 128.070572 117298.0625 132.101929 29958.619141 162.221481 10740.884766 187.16275 10700.507812 194.190308 178893.125 196.169174 17132.666016 208.206619 20776.449219 210.185135 324590.96875 221.544769 12253.341797 224.200394 13053.053711 226.17981 17682.898438 240.195618 329122.40625 242.175613 22889.210938 254.211807 28754.785156 256.167725 7970.130859 256.190338 457140.34375 268.300537 12876.943359 304.175995 11071.036133 308.33078 14120.458008 318.315155 1388635.375 336.296295 35129.785156 336.325104 2846648.75 336.362427 3869081.5 336.445435 25756.404297 364.320435 3673414.0 382.229736 31317.056641 382.329803 2977431.5 382.368866 2286590.75 382.436127 18582.265625 382.46521 16339.541992 END IONS BEGIN IONS TITLE=CCMSLIB00016348210 PEPMASS=382.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C24H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(3)5-2/h12-13,22-23,25H,4-11,14-21H2,1-3H3,(H,26,27)/b13-12-/t22-,23-/m0/s1 INCHIAUX=GMMFQJYAPNOXBT-HJCBPWMVSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348210 SCANS=5183 55.055149 76809.1875 67.055069 63026.832031 69.070702 482256.03125 70.065964 591412.625 76.390846 70640.789062 81.070511 165524.96875 83.086182 368672.75 84.081253 576821.5 86.097031 928857.4375 92.553093 600036.3125 92.828079 62037.195312 95.085892 170769.703125 97.101837 221561.78125 100.076172 96969.8125 100.112556 495007.875 106.617188 70777.523438 109.101387 118546.632812 111.117653 84545.21875 116.070801 410466.5 128.070908 301102.3125 132.101883 165347.890625 194.189621 569869.4375 208.206482 86066.6875 210.184937 1150967.25 240.195068 1406021.625 242.176712 82363.453125 256.190399 2205959.25 257.706421 83719.875 294.315643 116941.023438 308.331451 89329.351562 318.315247 5882675.5 320.294434 155336.296875 336.325195 11350376.0 336.362305 30752034.0 336.408844 153635.5 336.445068 178452.421875 354.283722 118865.398438 364.320435 16434665.0 365.327179 98837.0 370.200989 93721.140625 382.230927 129546.070312 382.329285 11877524.0 382.368439 19448124.0 383.326324 125501.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016348211 PEPMASS=397.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C24H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-22-19-17-20-23(25)24(27)28/h9-10,23,26H,2-8,11-22,25H2,1H3,(H,27,28)/b10-9- INCHIAUX=HBDIOVPLJOIBNV-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348211 SCANS=5184 51.986561 47771.671875 61.504219 46024.386719 61.868778 45607.175781 62.242401 43566.261719 65.178917 51994.347656 65.713898 49086.625 69.070702 129231.59375 70.065918 63788.496094 78.730133 52129.960938 82.778008 56366.050781 83.086273 188793.75 84.08139 7680734.0 85.065536 62049.03125 86.096962 131918.734375 92.547852 130304.203125 92.554123 225453.859375 95.086594 72700.992188 97.101624 111532.515625 98.096977 209939.6875 99.342644 61421.621094 111.116966 64214.339844 112.076103 263797.59375 115.373466 57767.449219 116.070793 67966.414062 118.182152 49216.644531 130.078644 103005.515625 130.086258 6366813.0 186.173584 54931.523438 194.172226 58228.382812 194.613968 64589.214844 235.688126 56852.175781 268.299591 978687.3125 294.315369 79263.09375 334.316589 243874.96875 334.346283 9554721.0 336.362427 199302.8125 351.373688 115498.6875 352.357117 1508611.0 361.355957 134845.875 362.303619 80487.734375 379.368591 1347594.75 380.251312 88350.03125 380.351898 16419294.0 397.378662 19562710.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348212 PEPMASS=397.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C24H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-26-22-19-17-20-23(25)24(27)28/h9-10,23,26H,2-8,11-22,25H2,1H3,(H,27,28)/b10-9- INCHIAUX=HBDIOVPLJOIBNV-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348212 SCANS=5185 55.054981 75180.34375 55.739651 15631.510742 56.05024 18749.025391 56.32291 18103.318359 57.070751 40898.179688 62.114079 18739.060547 68.050034 24906.783203 69.070602 204960.90625 70.065964 47543.09375 71.085968 49096.535156 74.538963 18632.773438 83.08622 199195.1875 84.040009 23124.5 84.045067 863202.9375 84.081421 2632011.0 84.085602 27773.835938 85.029007 62123.0625 85.065331 25919.947266 85.101738 56739.851562 85.966904 19086.964844 86.060692 24736.681641 86.096809 45634.667969 92.549797 75208.976562 95.049553 31221.568359 95.086143 39587.246094 96.045067 30093.552734 97.101662 202944.53125 98.060539 722443.625 98.096909 83934.890625 102.055519 127887.929688 111.117233 109591.710938 112.075974 81374.335938 113.059692 31037.587891 114.055237 1249328.875 125.707092 21220.998047 130.049942 4205835.0 130.070953 29368.203125 130.086319 1689010.5 133.032349 29097.859375 133.101273 60446.066406 142.049881 2653473.75 142.086502 24572.207031 144.080627 23341.324219 153.394974 21737.091797 160.060867 22159.423828 168.313675 24847.050781 170.081909 38534.128906 183.669113 18540.023438 212.12854 43923.246094 226.143799 34398.992188 240.159927 42451.601562 252.26767 69448.5 254.175827 47321.882812 268.19165 49415.699219 268.299774 389814.0625 278.284363 29173.445312 282.206573 62626.21875 296.223328 28051.402344 306.315216 82838.039062 310.238708 51012.351562 320.330811 76557.835938 324.253448 42565.773438 325.517944 21228.992188 334.309784 1093803.625 334.346893 3833124.5 336.36145 44755.746094 338.267365 28625.326172 338.304932 228113.9375 351.337616 896958.5625 351.377991 67206.164062 352.318604 57561.550781 352.357147 249823.0 361.357788 49140.011719 379.299469 35714.195312 379.315277 30390.443359 379.368774 504725.5 380.31369 1274514.25 380.352325 6187075.0 380.389832 80116.835938 397.341339 5939333.0 397.381012 3515264.75 398.305664 37854.347656 398.314331 49076.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016348213 PEPMASS=397.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C24H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25/h9-10,23,26H,2-8,11-22,25H2,1H3,(H,27,28)/b10-9- INCHIAUX=JPOXWYKHOLFVHO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348213 SCANS=5186 51.986561 47771.671875 61.504219 46024.386719 61.868778 45607.175781 62.242401 43566.261719 65.178917 51994.347656 65.713898 49086.625 69.070702 129231.59375 70.065918 63788.496094 78.730133 52129.960938 82.778008 56366.050781 83.086273 188793.75 84.08139 7680734.0 85.065536 62049.03125 86.096962 131918.734375 92.547852 130304.203125 92.554123 225453.859375 95.086594 72700.992188 97.101624 111532.515625 98.096977 209939.6875 99.342644 61421.621094 111.116966 64214.339844 112.076103 263797.59375 115.373466 57767.449219 116.070793 67966.414062 118.182152 49216.644531 130.078644 103005.515625 130.086258 6366813.0 186.173584 54931.523438 194.172226 58228.382812 194.613968 64589.214844 235.688126 56852.175781 268.299591 978687.3125 294.315369 79263.09375 334.316589 243874.96875 334.346283 9554721.0 336.362427 199302.8125 351.373688 115498.6875 352.357117 1508611.0 361.355957 134845.875 362.303619 80487.734375 379.368591 1347594.75 380.251312 88350.03125 380.351898 16419294.0 397.378662 19562710.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348214 PEPMASS=397.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C24H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-26-23(24(27)28)20-17-18-21-25/h9-10,23,26H,2-8,11-22,25H2,1H3,(H,27,28)/b10-9- INCHIAUX=JPOXWYKHOLFVHO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348214 SCANS=5187 55.054981 75180.34375 55.739651 15631.510742 56.05024 18749.025391 56.32291 18103.318359 57.070751 40898.179688 62.114079 18739.060547 68.050034 24906.783203 69.070602 204960.90625 70.065964 47543.09375 71.085968 49096.535156 74.538963 18632.773438 83.08622 199195.1875 84.040009 23124.5 84.045067 863202.9375 84.081421 2632011.0 84.085602 27773.835938 85.029007 62123.0625 85.065331 25919.947266 85.101738 56739.851562 85.966904 19086.964844 86.060692 24736.681641 86.096809 45634.667969 92.549797 75208.976562 95.049553 31221.568359 95.086143 39587.246094 96.045067 30093.552734 97.101662 202944.53125 98.060539 722443.625 98.096909 83934.890625 102.055519 127887.929688 111.117233 109591.710938 112.075974 81374.335938 113.059692 31037.587891 114.055237 1249328.875 125.707092 21220.998047 130.049942 4205835.0 130.070953 29368.203125 130.086319 1689010.5 133.032349 29097.859375 133.101273 60446.066406 142.049881 2653473.75 142.086502 24572.207031 144.080627 23341.324219 153.394974 21737.091797 160.060867 22159.423828 168.313675 24847.050781 170.081909 38534.128906 183.669113 18540.023438 212.12854 43923.246094 226.143799 34398.992188 240.159927 42451.601562 252.26767 69448.5 254.175827 47321.882812 268.19165 49415.699219 268.299774 389814.0625 278.284363 29173.445312 282.206573 62626.21875 296.223328 28051.402344 306.315216 82838.039062 310.238708 51012.351562 320.330811 76557.835938 324.253448 42565.773438 325.517944 21228.992188 334.309784 1093803.625 334.346893 3833124.5 336.36145 44755.746094 338.267365 28625.326172 338.304932 228113.9375 351.337616 896958.5625 351.377991 67206.164062 352.318604 57561.550781 352.357147 249823.0 361.357788 49140.011719 379.299469 35714.195312 379.315277 30390.443359 379.368774 504725.5 380.31369 1274514.25 380.352325 6187075.0 380.389832 80116.835938 397.341339 5939333.0 397.381012 3515264.75 398.305664 37854.347656 398.314331 49076.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016348215 PEPMASS=400.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C23H45NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(23(25)26)19-21-27-2/h10-11,22,24H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-/t22-/m0/s1 INCHIAUX=NOMBOSYULRDSOO-YRBAHSOBSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348215 SCANS=5188 51.475422 332424.78125 56.05024 667850.125 58.03899 363829.96875 65.486603 370143.28125 69.070602 928128.875 71.878448 403747.75 72.712784 370615.96875 73.011276 454039.71875 83.08596 1106300.625 90.037903 2233559.25 92.549568 2544415.25 92.555878 817130.8125 96.655243 383058.34375 97.101578 406801.15625 102.01136 418768.59375 104.05294 1510485.375 118.032753 508949.46875 150.058578 752740.0625 171.036545 419723.96875 238.674774 455925.84375 306.315186 3997358.75 311.995697 397874.3125 340.302917 67350624.0 350.287781 2940543.0 382.307343 524213.09375 400.324005 79374400.0 422.471954 415377.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348216 PEPMASS=400.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C23H45NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-24-22(23(25)26)19-21-27-2/h10-11,22,24H,3-9,12-21H2,1-2H3,(H,25,26)/b11-10-/t22-/m0/s1 INCHIAUX=NOMBOSYULRDSOO-YRBAHSOBSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348216 SCANS=5189 56.050209 9207.892578 57.07061 7838.51123 59.78809 4447.890137 60.056492 58389.234375 61.01144 13980.999023 69.070641 14750.139648 70.065918 105350.554688 71.069183 23198.894531 71.742363 5491.298828 72.081352 19562.609375 72.732361 5040.556641 81.07061 8429.919922 83.086029 12465.883789 84.081261 38885.050781 85.084824 5419.720215 87.02684 13497.921875 88.039833 6987.978516 90.037621 29960.160156 92.550217 21234.052734 95.08596 11804.301758 97.07637 13875.21582 97.101646 11648.196289 98.060303 8694.104492 100.022057 5383.711426 102.054871 6267.822266 104.053192 22659.177734 109.101288 7020.04541 112.08725 61549.613281 113.071228 6532.397949 113.090584 19155.171875 114.102913 93528.789062 115.099289 7672.419922 115.106323 24919.34375 116.070847 64533.078125 117.073959 18045.798828 118.03302 6659.869141 128.618378 5616.124512 130.086456 22164.775391 130.097534 61002.171875 131.100952 14516.905273 133.021652 13689.829102 133.031754 242568.875 142.158493 6515.321777 150.058838 14838.123047 152.920609 4809.549316 158.092239 127728.101562 159.096359 39933.332031 172.845413 6052.335938 178.163849 5364.20459 220.76384 6192.055176 243.287109 5727.256348 255.288467 10693.192383 258.168091 8448.769531 261.222412 5866.681152 267.286835 7977.595703 268.299194 13771.478516 285.29715 6851.147461 292.300293 6355.984863 294.316528 45076.289062 295.269135 7077.90918 295.318604 268474.40625 296.330811 52230.066406 297.33429 349104.34375 306.283112 4273.862793 306.315094 216767.015625 310.312103 7730.17627 319.318085 29658.048828 322.273895 10183.186523 336.289062 20008.216797 336.358551 8565.323242 337.326843 43336.820312 337.364685 33214.664062 340.302185 565082.8125 341.324005 600030.8125 350.28775 21632.488281 352.320374 41984.503906 354.319611 232864.953125 354.365143 13563.755859 356.3815 21137.669922 364.338379 15562.804688 365.323792 57657.921875 366.337769 8384.245117 382.294983 59629.234375 382.354065 44751.53125 383.333893 37160.8125 383.370087 48550.308594 400.322968 1078323.25 400.372467 949641.875 END IONS BEGIN IONS TITLE=CCMSLIB00016348217 PEPMASS=383.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(24)23(26)27/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,26,27)/b10-9- INCHIAUX=KQLUBFASAHXAIO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348217 SCANS=5190 52.946461 10781.728516 55.055359 20784.845703 57.070999 31277.816406 57.311619 11276.512695 59.40514 13947.729492 60.045212 145342.421875 61.794991 11413.25293 62.98579 12469.203125 67.055252 29990.242188 69.070778 68830.140625 69.377983 12008.96582 70.065933 166202.703125 71.086449 26611.494141 73.719223 11898.625977 74.024696 35495.578125 76.039902 16745.667969 78.838539 14476.120117 81.066498 19849.566406 81.070938 79797.125 82.066116 15979.143555 83.086243 116959.757812 83.268517 12947.638672 83.544083 15081.477539 84.081718 28511.310547 85.10231 19582.490234 88.039879 938668.0 92.551857 75456.757812 95.086189 84818.148438 95.830559 20916.457031 97.101631 85651.601562 98.096848 15044.966797 109.101753 67147.875 111.117607 51402.242188 116.070969 219771.90625 123.117363 35716.769531 128.070724 221379.265625 130.086884 17068.845703 142.086365 279221.5 156.101974 78841.5625 166.159546 22857.582031 210.183701 16973.259766 222.690781 17725.09375 229.493134 14396.486328 263.186584 14801.28418 268.299591 107218.992188 278.284058 707760.5 280.298584 17939.376953 287.981018 15881.970703 292.299286 54158.933594 294.314209 21153.712891 306.278351 21382.28125 312.979218 18844.144531 320.294495 81865.359375 320.330109 499079.9375 324.289276 2925964.0 337.279968 28260.199219 337.321075 759550.3125 337.363495 32255.136719 338.303467 70725.445312 357.963287 15078.834961 365.352264 335615.96875 366.336548 1141328.875 383.325562 3459090.0 383.362823 218515.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348218 PEPMASS=383.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cis-9-octadecenal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-21-18-19-22(24)23(26)27/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,26,27)/b10-9- INCHIAUX=KQLUBFASAHXAIO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348218 SCANS=5191 54.100422 35091.84375 54.49789 30034.841797 55.055031 52721.082031 55.717232 32263.162109 57.070709 58951.082031 58.427299 34461.214844 60.0452 85225.125 63.449379 33320.484375 68.768723 37822.691406 69.070587 142967.296875 70.062202 57187.375 70.065933 1117336.625 71.086304 45159.257812 74.024689 35149.746094 81.070686 64767.242188 83.08606 97276.289062 84.081383 237786.984375 86.097061 117219.0625 87.100014 64966.476562 88.039871 731336.6875 92.54866 96957.570312 92.554688 101947.617188 95.086037 113424.476562 97.101479 188751.53125 107.120972 36802.867188 109.101189 75893.3125 111.117027 54061.664062 116.070831 1322959.25 122.029961 34932.394531 128.07103 203322.765625 130.086334 69082.46875 142.049133 55487.796875 142.08606 271077.0 156.101883 59344.867188 169.861221 44095.496094 256.189758 46878.832031 268.299469 674093.5625 278.283875 665041.9375 319.318634 211077.1875 320.299469 112134.835938 320.33078 3966639.75 324.289246 2343893.75 336.362823 171519.40625 337.324677 1010790.4375 337.365723 3164646.5 356.232544 48066.59375 365.356812 1818360.375 366.336395 7276874.0 366.385193 91268.742188 366.433136 64071.273438 383.326752 2946472.0 383.367645 3888719.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348219 PEPMASS=383.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(23(26)27)19-18-20-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,26,27)/b10-9- INCHIAUX=HPHDPZSLFCTFIW-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348219 SCANS=5192 52.946461 10781.728516 55.055359 20784.845703 57.070999 31277.816406 57.311619 11276.512695 59.40514 13947.729492 60.045212 145342.421875 61.794991 11413.25293 62.98579 12469.203125 67.055252 29990.242188 69.070778 68830.140625 69.377983 12008.96582 70.065933 166202.703125 71.086449 26611.494141 73.719223 11898.625977 74.024696 35495.578125 76.039902 16745.667969 78.838539 14476.120117 81.066498 19849.566406 81.070938 79797.125 82.066116 15979.143555 83.086243 116959.757812 83.268517 12947.638672 83.544083 15081.477539 84.081718 28511.310547 85.10231 19582.490234 88.039879 938668.0 92.551857 75456.757812 95.086189 84818.148438 95.830559 20916.457031 97.101631 85651.601562 98.096848 15044.966797 109.101753 67147.875 111.117607 51402.242188 116.070969 219771.90625 123.117363 35716.769531 128.070724 221379.265625 130.086884 17068.845703 142.086365 279221.5 156.101974 78841.5625 166.159546 22857.582031 210.183701 16973.259766 222.690781 17725.09375 229.493134 14396.486328 263.186584 14801.28418 268.299591 107218.992188 278.284058 707760.5 280.298584 17939.376953 287.981018 15881.970703 292.299286 54158.933594 294.314209 21153.712891 306.278351 21382.28125 312.979218 18844.144531 320.294495 81865.359375 320.330109 499079.9375 324.289276 2925964.0 337.279968 28260.199219 337.321075 759550.3125 337.363495 32255.136719 338.303467 70725.445312 357.963287 15078.834961 365.352264 335615.96875 366.336548 1141328.875 383.325562 3459090.0 383.362823 218515.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348220 PEPMASS=383.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Cis-9-octadecenal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C23H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-22(23(26)27)19-18-20-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,26,27)/b10-9- INCHIAUX=HPHDPZSLFCTFIW-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348220 SCANS=5193 54.100422 35091.84375 54.49789 30034.841797 55.055031 52721.082031 55.717232 32263.162109 57.070709 58951.082031 58.427299 34461.214844 60.0452 85225.125 63.449379 33320.484375 68.768723 37822.691406 69.070587 142967.296875 70.062202 57187.375 70.065933 1117336.625 71.086304 45159.257812 74.024689 35149.746094 81.070686 64767.242188 83.08606 97276.289062 84.081383 237786.984375 86.097061 117219.0625 87.100014 64966.476562 88.039871 731336.6875 92.54866 96957.570312 92.554688 101947.617188 95.086037 113424.476562 97.101479 188751.53125 107.120972 36802.867188 109.101189 75893.3125 111.117027 54061.664062 116.070831 1322959.25 122.029961 34932.394531 128.07103 203322.765625 130.086334 69082.46875 142.049133 55487.796875 142.08606 271077.0 156.101883 59344.867188 169.861221 44095.496094 256.189758 46878.832031 268.299469 674093.5625 278.283875 665041.9375 319.318634 211077.1875 320.299469 112134.835938 320.33078 3966639.75 324.289246 2343893.75 336.362823 171519.40625 337.324677 1010790.4375 337.365723 3164646.5 356.232544 48066.59375 365.356812 1818360.375 366.336395 7276874.0 366.385193 91268.742188 366.433136 64071.273438 383.326752 2946472.0 383.367645 3888719.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348221 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27(29)30)24-25-21-18-17-19-22-25/h9-10,17-19,21-22,26,28H,2-8,11-16,20,23-24H2,1H3,(H,29,30)/b10-9- INCHIAUX=VIRZJYCELBJEQL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348221 SCANS=5194 55.055031 33251.273438 57.070648 17638.347656 61.011532 21649.519531 61.924419 17999.648438 69.070534 73833.46875 69.53875 14839.645508 71.086151 18408.361328 75.843498 15844.890625 76.411758 16317.890625 81.070557 38904.589844 83.086151 75870.148438 84.947853 14814.081055 88.039886 112679.914062 90.037697 40344.832031 92.550552 34199.863281 95.085861 70231.671875 97.101723 48339.585938 102.037903 27307.353516 103.054573 34799.441406 104.053284 23862.091797 105.07019 58409.035156 107.049156 25561.654297 109.101196 41137.09375 119.085411 25896.830078 120.081032 502034.34375 120.0895 37075.664062 131.049484 88167.351562 133.031799 278592.5625 134.096466 219122.78125 142.086563 41785.808594 149.026718 39844.082031 149.059433 30008.908203 150.057953 19548.591797 166.086121 96610.726562 196.170349 31916.181641 214.162659 57556.152344 228.178116 40841.261719 230.157471 89089.023438 244.173141 39713.167969 244.720276 19516.216797 266.284058 30085.755859 268.299805 31810.683594 274.183014 135565.84375 278.28476 73075.382812 290.177521 120661.867188 294.316254 57054.648438 304.298553 87300.898438 306.314758 149548.765625 320.293518 29810.759766 322.273071 41599.546875 322.310059 594583.625 324.289093 341675.03125 338.286743 270618.90625 350.307281 34752.027344 352.323151 177519.15625 356.297394 202550.3125 360.336884 27634.550781 366.284027 21580.332031 370.346771 3536433.75 384.309052 34862.039062 398.308136 700616.875 416.357269 3681251.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348222 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27(29)30)24-25-21-18-17-19-22-25/h9-10,17-19,21-22,26,28H,2-8,11-16,20,23-24H2,1H3,(H,29,30)/b10-9- INCHIAUX=VIRZJYCELBJEQL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348222 SCANS=5195 55.055092 27779.064453 56.050159 23138.779297 57.22007 10621.407227 61.011509 44523.480469 67.054932 38212.753906 67.224617 11799.833984 69.070663 73573.195312 70.065826 38832.597656 71.086357 13932.457031 81.070549 64665.761719 83.086189 80095.960938 85.029099 22208.972656 87.026901 97018.992188 88.039711 72827.710938 92.547859 27535.976562 92.554047 49202.695312 93.070473 19401.365234 95.086166 78946.171875 97.101677 49204.867188 98.097267 16631.507812 102.055779 15617.357422 103.054497 20725.609375 104.053299 64119.363281 105.037308 14687.132812 105.070213 42340.730469 107.990936 14023.056641 109.101387 33764.566406 118.068832 22573.097656 120.081062 234936.75 121.100983 14344.947266 123.116989 20870.859375 131.049164 44831.171875 133.03183 1773167.625 134.096298 91833.695312 147.768814 15551.289062 149.026138 13815.717773 150.058563 52644.96875 158.13269 13653.819336 166.086441 26479.355469 180.17514 68490.125 184.320969 14788.704102 190.316803 15777.486328 196.169739 126714.5625 215.532547 16825.224609 226.179565 23976.394531 228.177872 137485.359375 230.15744 19630.546875 242.175354 26896.972656 244.173111 214156.375 266.282959 30299.84375 268.785645 13834.044922 274.183167 285791.28125 278.285095 23017.791016 284.295807 25416.675781 290.178162 294385.03125 294.315033 123338.601562 304.299347 306189.5 306.31311 37554.242188 322.310059 1548150.375 324.290405 95365.421875 338.337494 31354.146484 340.320251 32508.380859 343.512756 16474.261719 350.305664 134179.546875 352.302307 575311.375 354.907257 15066.053711 368.315643 77912.734375 370.311218 444203.4375 370.346802 1526727.0 398.308411 1634604.875 416.316437 1349502.25 416.356079 953744.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348223 PEPMASS=416.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C27H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-28-26(27(29)30)24-25-21-18-17-19-22-25/h9-10,17-19,21-22,26,28H,2-8,11-16,20,23-24H2,1H3,(H,29,30)/b10-9- INCHIAUX=VIRZJYCELBJEQL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348223 SCANS=5196 55.055012 2194.782471 69.070663 7346.978516 71.959106 2365.017334 74.702682 2105.040283 81.836327 2606.860107 83.086113 5677.618652 88.039787 7558.308105 92.54924 7703.702637 92.555573 4368.469238 93.294449 2660.115234 97.101791 6157.030273 103.054352 3862.43457 105.070221 8021.48877 120.072578 3420.832031 120.081032 68010.132812 131.049118 8167.134277 133.031509 2831.408691 134.096634 24449.919922 149.026413 3365.412598 149.059296 3224.261475 165.055664 2654.505859 166.086411 5971.812012 226.602524 2653.667969 227.833023 2676.736084 278.286163 3579.587402 306.315125 9833.542969 324.28949 18579.599609 352.317413 9049.708008 366.300385 3588.674316 368.928284 3019.030029 370.346436 367471.3125 384.309967 4459.409668 398.308594 9414.599609 416.353119 387795.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348224 PEPMASS=366.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h9-10,22H,2-8,11-21H2,1H3,(H,25,26)/b10-9- INCHIAUX=FODNIMFRBQUDKL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348224 SCANS=5197 60.595089 731955.6875 60.649811 762475.75 65.57917 709430.0625 69.070648 1175510.0 69.723953 679261.25 70.065979 7664070.0 71.289146 745226.5625 79.585983 665036.625 83.085861 1468932.625 84.081284 7583983.5 91.582527 875899.75 92.549911 3207734.0 95.611633 895302.9375 97.101357 1513260.75 99.58075 830771.0625 100.075798 912113.25 102.585037 810318.875 105.962509 793422.8125 116.070297 2964703.0 128.070465 1599313.5 133.454575 800840.875 221.213562 869422.375 235.478943 789287.0625 320.33075 256781648.0 338.287476 2377203.0 366.241333 2416544.5 366.336304 409740448.0 366.410553 1843043.125 366.429291 2075539.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348225 PEPMASS=366.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h9-10,22H,2-8,11-21H2,1H3,(H,25,26)/b10-9- INCHIAUX=FODNIMFRBQUDKL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348225 SCANS=5198 59.04974 177988.71875 65.33358 232110.21875 70.065598 1065612.0 74.926743 210067.140625 84.081497 1281953.125 84.851189 238237.8125 91.582428 365732.6875 92.551117 1191174.0 97.379837 236023.90625 101.300377 246037.390625 116.070488 752722.0 128.070526 287332.9375 136.263229 233100.078125 151.877029 216433.125 320.330902 40028708.0 366.336426 77913336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348226 PEPMASS=366.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h9-10,22H,2-8,11-21H2,1H3,(H,25,26)/b10-9- INCHIAUX=FODNIMFRBQUDKL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:4532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348226 SCANS=5199 52.535629 1942.922607 66.925636 1836.996216 69.070923 2480.042969 70.065788 9004.279297 84.081253 6361.82373 88.076202 2526.505859 89.060547 4982.193359 89.577591 2242.509521 92.553574 7714.474121 97.101669 3377.112305 117.070328 3169.124512 123.948441 2663.255859 149.023285 5003.10498 151.095612 2689.49707 156.908249 2472.041016 164.453201 2355.259277 195.122604 5048.728027 316.438232 2273.588867 317.937592 2432.93457 320.330902 223931.453125 330.833435 2183.755859 338.286774 9198.836914 349.297363 2528.289551 366.336487 380095.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348227 PEPMASS=388.319 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h9-10,22H,2-8,11-21H2,1H3,(H,25,26)/b10-9- INCHIAUX=FODNIMFRBQUDKL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348227 SCANS=5200 77.822037 1837.034912 80.553757 2067.5354 89.356857 2269.909424 92.548599 5067.38623 92.554611 7112.494141 105.070396 3575.830078 133.032623 4038.986084 133.101303 48706.28125 134.903595 2263.38623 170.45018 2501.279541 190.123215 2389.98291 201.191467 2543.088623 254.154175 10824.571289 255.161484 30613.736328 267.382874 2378.084717 320.330963 4634.491211 342.311188 8972.858398 360.322418 19525.951172 388.318604 610690.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348228 PEPMASS=383.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Cis-9-octadecenal (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C23H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21-18-19-22(24)23(25)26/h9-10,22H,2-8,11-21H2,1H3,(H,25,26)/b10-9- INCHIAUX=FODNIMFRBQUDKL-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348228 SCANS=5201 54.100422 35091.84375 54.49789 30034.841797 55.055031 52721.082031 55.717232 32263.162109 57.070709 58951.082031 58.427299 34461.214844 60.0452 85225.125 63.449379 33320.484375 68.768723 37822.691406 69.070587 142967.296875 70.062202 57187.375 70.065933 1117336.625 71.086304 45159.257812 74.024689 35149.746094 81.070686 64767.242188 83.08606 97276.289062 84.081383 237786.984375 86.097061 117219.0625 87.100014 64966.476562 88.039871 731336.6875 92.54866 96957.570312 92.554688 101947.617188 95.086037 113424.476562 97.101479 188751.53125 107.120972 36802.867188 109.101189 75893.3125 111.117027 54061.664062 116.070831 1322959.25 122.029961 34932.394531 128.07103 203322.765625 130.086334 69082.46875 142.049133 55487.796875 142.08606 271077.0 156.101883 59344.867188 169.861221 44095.496094 256.189758 46878.832031 268.299469 674093.5625 278.283875 665041.9375 319.318634 211077.1875 320.299469 112134.835938 320.33078 3966639.75 324.289246 2343893.75 336.362823 171519.40625 337.324677 1010790.4375 337.365723 3164646.5 356.232544 48066.59375 365.356812 1818360.375 366.336395 7276874.0 366.385193 91268.742188 366.433136 64071.273438 383.326752 2946472.0 383.367645 3888719.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348229 PEPMASS=356.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-23)21(24)25/h9-10,20,22-23H,2-8,11-19H2,1H3,(H,24,25)/b10-9- INCHIAUX=WHBJHIYLYGHIEB-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348229 SCANS=5202 51.521229 2642.184814 51.62455 2762.469971 55.05529 22565.599609 56.050301 8392.693359 57.0709 17062.759766 58.06353 4863.754883 58.066059 55448.566406 67.052094 3372.908691 67.055107 44198.035156 69.070686 81590.289062 71.086342 18492.167969 74.060951 18751.8125 79.054878 4219.794434 79.937767 3333.421875 81.070572 96752.898438 81.074944 2063.044434 83.086197 72456.367188 84.081383 4012.449707 84.574677 3499.851562 85.101852 10981.610352 86.040169 3701.9375 86.097153 3476.739502 88.039818 5572.282227 90.055557 70022.335938 92.551537 18171.441406 93.070374 4820.177734 95.079788 3402.268311 95.086029 115173.273438 97.095573 5944.974609 97.101608 51861.191406 98.096893 15700.417969 102.055412 57927.003906 107.086098 3622.816162 109.101486 74656.015625 111.116997 13131.555664 112.112503 10090.993164 123.116997 35016.40625 125.132431 5156.01123 126.128418 3621.804688 128.070541 4577.480469 135.116653 4903.887695 137.132614 7271.804688 140.143585 5419.948242 151.14772 4884.632324 152.143265 4691.009277 154.15834 6460.197754 155.142899 5330.502441 156.101654 5651.584961 156.139069 5389.631348 168.159683 4010.306396 168.163055 2593.643555 168.174591 160419.171875 170.153946 26725.880859 180.175568 5378.422852 182.190765 12162.755859 182.244232 3075.778076 184.169525 385664.9375 196.206345 5736.305664 198.185715 23190.113281 200.164764 9168.976562 208.206055 5544.74707 212.164932 3509.921143 212.20105 5217.129395 214.164108 3048.837891 214.179962 249863.640625 216.159256 14000.401367 228.196716 17769.539062 230.174911 276458.875 242.210052 3753.541992 244.190994 14504.949219 258.205811 3786.287842 260.610626 3445.525879 277.500702 3325.76001 282.314789 32449.722656 292.299622 804205.4375 294.318054 6284.63916 297.290314 5318.70459 310.236572 13377.131836 310.310181 1859152.75 310.337494 57757.816406 310.385834 13190.412109 315.307831 9495.984375 328.319794 13325.033203 338.220673 10225.828125 338.304962 1468821.375 356.31543 1280693.875 END IONS BEGIN IONS TITLE=CCMSLIB00016348230 PEPMASS=356.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-23)21(24)25/h9-10,20,22-23H,2-8,11-19H2,1H3,(H,24,25)/b10-9- INCHIAUX=WHBJHIYLYGHIEB-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348230 SCANS=5203 51.13451 22195.740234 51.47155 24524.619141 55.055061 90864.148438 55.647549 23730.292969 56.050251 42317.925781 57.070728 87176.96875 60.045261 161001.171875 69.070671 254041.515625 69.793716 22753.693359 70.065773 48222.75 71.086342 62824.113281 74.06076 149326.34375 81.070641 45476.6875 83.086159 269235.5625 85.101677 34880.332031 86.096962 66507.820312 88.04007 184598.8125 89.077599 46766.710938 92.549583 110111.351562 97.101547 193402.015625 102.05526 43027.449219 106.0504 312852.0625 109.101501 38129.15625 111.117157 46110.371094 118.050331 35552.054688 120.306038 28591.214844 140.068268 28546.341797 147.597656 32686.964844 184.169449 83243.6875 194.319763 30995.720703 204.004486 33018.308594 214.180283 38354.796875 230.174423 58079.320312 292.299622 518774.65625 310.309998 3858958.75 310.346558 2210845.0 310.384613 44710.9375 320.294434 71500.070312 328.30365 78433.929688 338.305023 1188044.625 356.315155 9451278.0 356.353058 1514856.5 356.407745 48904.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016348231 PEPMASS=356.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-23)21(24)25/h9-10,20,22-23H,2-8,11-19H2,1H3,(H,24,25)/b10-9- INCHIAUX=WHBJHIYLYGHIEB-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348231 SCANS=5204 55.055 55504.128906 57.070709 52816.714844 57.077919 15028.329102 60.0453 191770.390625 66.726173 15593.869141 68.639053 14563.599609 69.070686 213572.25 70.06591 25409.275391 71.086319 37300.597656 74.060806 146186.25 78.251541 18186.658203 81.070282 28558.96875 81.080559 17586.779297 83.086197 238783.015625 85.101784 27999.013672 85.371208 15140.242188 87.831284 15088.935547 88.039864 193313.96875 89.077713 34979.738281 92.550858 85291.0 92.555946 23868.574219 93.641586 16318.010742 95.085854 20845.775391 97.101631 215072.921875 102.05542 31146.84375 106.05027 355283.90625 108.965736 17036.330078 111.117622 53572.414062 118.050018 37951.921875 172.279556 18708.464844 189.743729 21237.166016 292.29953 349612.03125 310.310181 3126139.5 310.337769 71338.828125 320.295319 20110.654297 338.263702 27394.642578 338.304901 690685.25 356.315491 8026170.0 356.433594 29007.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016348232 PEPMASS=378.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C21H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-23)21(24)25/h9-10,20,22-23H,2-8,11-19H2,1H3,(H,24,25)/b10-9- INCHIAUX=WHBJHIYLYGHIEB-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348232 SCANS=5205 83.060951 4184.626953 83.318123 2249.992676 92.549377 4913.103027 92.554428 4109.010254 173.982346 2260.259033 184.294281 2197.75 320.291473 3540.725342 330.276703 11681.958984 332.304504 27019.373047 334.320435 4009.723633 360.287323 5550.980469 360.331787 4073.853027 378.298157 163861.40625 378.343842 36931.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016348233 PEPMASS=370.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(20(2)24)22(25)26/h10-11,20-21,23-24H,3-9,12-19H2,1-2H3,(H,25,26)/b11-10- INCHIAUX=DCPZTOKSDCAOSH-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348233 SCANS=5206 54.36684 91002.445312 55.055069 291200.09375 55.624229 93329.71875 56.050331 294067.4375 57.07056 344829.75 67.56517 96016.328125 69.070702 988480.6875 70.06572 229285.078125 71.086143 349156.03125 72.081261 176906.5 72.140968 110061.0 74.060837 1107729.5 81.07019 127357.484375 83.086159 1183238.0 85.101723 250282.625 86.060493 170689.984375 88.076286 226728.84375 88.174026 123458.117188 92.54879 283669.9375 92.554863 192857.828125 92.581352 144106.90625 95.929153 107595.25 97.101707 798572.5625 102.055351 1226175.25 104.389137 109693.632812 107.333969 114314.78125 111.116997 265145.75 116.070732 844217.6875 120.065712 535347.375 148.670975 132535.6875 161.87178 114028.242188 203.654053 120036.5625 234.501709 116264.515625 278.282684 123724.0 306.315277 2653585.5 308.329498 283971.875 323.350403 178043.484375 324.325134 11510654.0 324.358276 1827283.125 326.306976 567903.3125 334.310974 1157775.75 341.309753 163693.0 342.306213 2672889.5 352.321014 10165713.0 352.355347 96260.5625 370.330872 35582508.0 393.469421 122269.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016348234 PEPMASS=370.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(20(2)24)22(25)26/h10-11,20-21,23-24H,3-9,12-19H2,1-2H3,(H,25,26)/b11-10- INCHIAUX=DCPZTOKSDCAOSH-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348234 SCANS=5207 52.39325 111906.070312 55.055019 429288.09375 56.050251 351084.46875 56.797321 130571.828125 57.070728 242351.875 67.2854 131535.59375 69.070732 1148958.0 70.065819 168179.546875 70.898598 143121.625 74.060753 1383411.875 76.00222 132907.671875 83.086128 1212907.875 84.081306 193599.015625 88.076233 428133.03125 89.527733 138263.96875 92.548149 379780.21875 92.554413 591048.3125 94.734787 131089.1875 95.086601 161812.609375 97.101601 1037372.0625 102.05542 1495490.375 106.037849 138815.5 110.169388 153307.296875 111.117302 299371.78125 116.070862 1030037.9375 120.065681 489593.21875 241.76738 159621.390625 306.314911 2937386.0 308.329376 326774.90625 324.286743 322777.40625 324.325653 12415099.0 324.365509 350285.5625 326.306396 715429.8125 334.309998 972737.4375 347.337799 157998.921875 352.320587 10254991.0 370.331116 36078840.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348235 PEPMASS=392.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C22H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-21(20(2)24)22(25)26/h10-11,20-21,23-24H,3-9,12-19H2,1-2H3,(H,25,26)/b11-10- INCHIAUX=DCPZTOKSDCAOSH-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348235 SCANS=5208 53.281879 3653.807129 55.145309 3603.374268 83.061058 54298.605469 92.550957 22560.841797 95.060677 15761.128906 97.013687 4620.116211 98.496643 4464.205078 100.634499 4722.318359 101.449707 4855.270508 110.071472 15130.712891 124.086807 15346.503906 293.305267 4574.405762 302.281921 27122.513672 320.292023 60573.472656 330.275879 210069.15625 346.32135 492850.5 348.285797 68912.851562 348.331146 59167.027344 364.336395 21016.539062 374.301819 67934.59375 392.316406 842973.8125 392.402374 16078.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016348236 PEPMASS=455.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-28(29(32)33)23-25-24-31-27-21-18-17-20-26(25)27/h9-10,17-18,20-21,24,28,30-31H,2-8,11-16,19,22-23H2,1H3,(H,32,33)/b10-9- INCHIAUX=QTSVPYZDCGPDJY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348236 SCANS=5209 50.595791 138390.34375 51.366749 41693.386719 52.744919 38068.613281 53.720009 37228.429688 60.04496 42298.851562 62.11031 42384.277344 69.07093 48173.457031 85.388512 44896.25 88.039818 556255.3125 92.551407 199878.09375 95.085953 107534.46875 97.101677 90970.632812 98.109756 45957.972656 117.057159 55331.953125 118.065422 176795.609375 128.07103 116200.257812 130.295364 47772.785156 132.080811 8946443.0 142.086258 186982.84375 144.080688 564443.375 146.059998 2573952.5 170.060074 141697.78125 188.070496 5959882.5 248.838272 55838.421875 268.299469 226354.671875 278.283905 348246.375 316.50412 52308.097656 324.289276 1910911.25 409.356812 291385.03125 455.362915 3111247.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348237 PEPMASS=455.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-28(29(32)33)23-25-24-31-27-21-18-17-20-26(25)27/h9-10,17-18,20-21,24,28,30-31H,2-8,11-16,19,22-23H2,1H3,(H,32,33)/b10-9- INCHIAUX=QTSVPYZDCGPDJY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348237 SCANS=5210 50.592079 10692.998047 50.593239 10990.523438 50.595501 65346.472656 53.99353 8200.368164 54.67149 7622.243164 60.04483 18068.494141 60.158401 8673.205078 61.988468 7867.317383 62.101551 8156.738281 66.131126 8745.394531 68.400177 9468.168945 72.710091 10161.779297 81.070267 11842.334961 83.086151 12045.167969 88.039948 155395.78125 90.110291 10528.025391 92.551804 54488.644531 94.748863 8711.987305 95.08564 13056.926758 97.10125 18498.291016 106.608589 10146.339844 109.10112 14519.420898 118.065498 54867.214844 128.070618 22548.390625 132.080811 2148504.5 132.088959 22141.130859 132.091507 19552.841797 142.086014 41442.152344 144.080795 118102.742188 146.059937 589475.0 163.104462 13003.425781 170.060257 32113.308594 171.282913 10588.345703 188.057541 28490.900391 188.07048 1616768.625 219.13443 10674.302734 268.30069 70674.34375 278.283569 98247.765625 324.289154 610022.8125 324.326202 23161.763672 331.394531 10426.884766 409.357483 82615.648438 417.370056 11025.566406 423.338226 26773.335938 455.365723 1148451.25 474.811981 10221.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016348238 PEPMASS=477.345 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C29H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-28(29(32)33)23-25-24-31-27-21-18-17-20-26(25)27/h9-10,17-18,20-21,24,28,30-31H,2-8,11-16,19,22-23H2,1H3,(H,32,33)/b10-9- INCHIAUX=QTSVPYZDCGPDJY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348238 SCANS=5211 53.035431 5572.865723 53.038212 30972.671875 53.568989 2071.284424 55.760769 2712.577881 55.832489 2104.616699 63.590199 2132.523926 92.547813 6433.3125 92.554123 11735.697266 96.366669 3145.618652 110.856049 2957.380127 123.574501 2929.953125 129.505569 2985.109131 182.057526 51148.859375 182.072006 4743.582031 210.052338 50542.464844 246.491882 2874.36377 280.11853 2983.089111 292.95694 3630.717773 294.313995 13109.304688 295.318787 26176.095703 302.253937 2961.216797 302.281311 279135.53125 320.292145 43287.804688 320.328461 5182.49707 340.321716 39515.203125 341.323639 50819.378906 346.237427 2863.135986 346.271118 198181.5625 366.336121 35017.398438 459.328339 4427.404785 477.344788 602676.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348239 PEPMASS=432.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(27(30)31)23-24-18-20-25(29)21-19-24/h9-10,18-21,26,28-29H,2-8,11-17,22-23H2,1H3,(H,30,31)/b10-9- INCHIAUX=MNIWANNTLJYXCZ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348239 SCANS=5212 51.38414 13631.679688 55.05476 26115.884766 68.58046 13806.880859 69.069923 87710.976562 71.064301 13837.489258 83.085342 46701.273438 85.101051 16078.899414 91.054138 22807.158203 92.553329 23875.666016 95.049057 23350.251953 95.08503 37510.769531 97.101173 44326.867188 107.049263 18129.976562 108.084641 21942.759766 119.049332 286672.0 119.085968 80294.4375 120.080147 63587.515625 120.088493 13563.163086 121.064941 155006.703125 123.044159 485557.8125 132.079987 25638.646484 133.030807 44085.664062 134.095673 32457.269531 135.079514 44799.808594 136.066116 17664.769531 136.075562 262317.40625 147.044022 433540.90625 150.091324 115450.195312 165.05452 774107.9375 182.079727 48850.679688 188.145477 18939.144531 192.642303 17544.189453 196.167953 22180.429688 202.161728 38059.355469 244.205307 37126.011719 260.200012 67435.210938 268.299438 495192.0625 280.299133 24745.578125 290.210663 29331.369141 302.178467 28985.007812 306.204529 33858.496094 320.293915 64751.660156 338.289154 19069.082031 354.281128 38150.980469 368.331573 158734.65625 384.250946 18950.435547 386.236115 24848.806641 386.341217 3180786.25 397.453857 17707.390625 398.308319 73987.601562 414.341766 251875.25 432.346985 4594466.0 444.714508 17710.966797 END IONS BEGIN IONS TITLE=CCMSLIB00016348240 PEPMASS=432.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(27(30)31)23-24-18-20-25(29)21-19-24/h9-10,18-21,26,28-29H,2-8,11-17,22-23H2,1H3,(H,30,31)/b10-9- INCHIAUX=MNIWANNTLJYXCZ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348240 SCANS=5213 54.642021 50999.523438 55.054798 66650.890625 57.07019 69893.085938 62.56105 48940.492188 66.629173 49971.917969 67.552437 52351.816406 69.070183 213390.328125 71.086098 51864.46875 83.086166 262465.4375 83.089828 57001.894531 91.054237 155420.984375 92.553932 61513.734375 95.049294 135509.78125 97.101097 251035.234375 100.296913 59646.394531 107.049316 60408.207031 108.084702 79891.8125 109.126518 52717.441406 111.116432 114486.382812 114.68399 52359.71875 119.049316 1516374.625 121.064941 741997.8125 123.044167 2512554.0 133.064835 57082.359375 136.066055 90636.554688 136.075668 1569777.25 147.043915 2058130.375 150.091339 695288.75 165.054428 3834690.5 165.066391 55363.476562 167.470093 56159.089844 182.080429 173044.78125 268.299683 2990988.0 268.322021 48297.675781 268.329468 93947.742188 280.301971 91256.734375 386.341125 14675501.0 386.988617 72044.851562 414.338623 74180.515625 432.346771 23235068.0 432.468628 183707.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016348241 PEPMASS=454.328 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-26(27(30)31)23-24-18-20-25(29)21-19-24/h9-10,18-21,26,28-29H,2-8,11-17,22-23H2,1H3,(H,30,31)/b10-9- INCHIAUX=MNIWANNTLJYXCZ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348241 SCANS=5214 50.48082 26486.193359 58.349571 2638.621094 59.710121 2761.734863 71.862846 2704.983154 85.068153 2494.80127 92.553513 12389.761719 96.802391 2670.594971 105.832138 2463.284668 132.080887 29858.615234 133.084183 5569.625977 146.059753 10714.932617 147.063522 2684.651611 175.097534 5589.102051 188.07019 21504.681641 189.073181 7238.224121 324.2883 3509.046631 326.304596 9471.050781 367.335663 3063.323242 376.327484 4283.415527 422.326599 4802.546387 454.328278 503264.25 455.36264 3558.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016348242 PEPMASS=368.35 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C23H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(21(2)3)23(25)26/h11-12,21-22,24H,4-10,13-20H2,1-3H3,(H,25,26)/b12-11- INCHIAUX=HDXPCYNBFWKJOC-QXMHVHEDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch1_P7_A6.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348242 SCANS=5215 54.0308 2463.733887 55.055229 19692.542969 56.050419 24677.392578 57.07069 7261.303223 58.06596 4615.939453 67.055069 60848.742188 67.193642 2842.933594 69.070709 60170.59375 69.442627 2707.408447 70.065804 12840.685547 71.086311 4252.157715 72.081596 22956.207031 74.060791 87898.46875 79.054604 6574.279297 81.070557 83563.164062 83.086166 48170.984375 84.081383 3390.12207 85.10183 3282.296387 86.060707 14367.958008 86.096878 10695.726562 88.07621 15318.123047 90.037651 9237.946289 92.077316 7820.302734 92.08709 3201.755371 92.552803 4011.373779 93.070503 5627.805664 95.08606 117442.265625 97.101624 35927.871094 98.0606 9418.675781 98.096603 3372.375977 102.055351 94745.007812 104.053291 5599.17041 105.069878 4297.871094 107.085953 6613.342285 108.742737 2886.474854 109.101501 60819.410156 110.096458 3570.800781 111.117073 11873.836914 111.585114 3125.078857 112.112389 3250.864258 114.055557 2973.865723 116.070877 57073.679688 118.086327 3874.469482 119.085747 5276.746094 120.065697 39261.351562 121.101624 10706.287109 123.117081 30753.583984 124.112297 3804.404053 125.133751 3787.183105 132.065445 5612.677246 135.116562 5795.51416 137.13266 13152.555664 151.147537 6551.236328 163.148361 5467.889648 174.52504 3428.569336 175.148361 3149.873291 180.175629 4444.791504 220.206497 6379.428711 224.203415 3881.466064 240.195221 5991.933105 252.194443 3680.438721 276.26828 9727.65625 278.284485 7264.056152 281.304291 3828.445068 297.80542 3845.98584 304.270142 2496.384766 304.299316 138932.703125 304.334961 5741.701172 306.280182 7708.363281 306.314606 59668.011719 320.32962 7279.478516 322.309906 786709.3125 322.346558 498254.4375 324.289734 39932.832031 327.307739 26568.033203 332.294434 62693.21875 340.260895 8777.870117 340.302765 228530.015625 340.345367 3991.923828 350.305054 556018.0 368.21875 14765.383789 368.314209 2357697.0 368.352173 349632.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348243 PEPMASS=262.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCS INCHI=InChI=1S/C6H16NO6PS/c8-5(3-7-1-2-15)6(9)4-13-14(10,11)12/h5-9,15H,1-4H2,(H2,10,11,12)/t5-,6+/m0/s1 INCHIAUX=JEIICDKVSSFMMC-NTSWFWBYSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348243 SCANS=5216 50.68589 2706.519775 52.062099 2154.040527 58.06596 7502.87793 59.326149 2457.9104 61.011459 27211.677734 68.050217 8405.62207 69.034439 2485.029053 86.060623 75256.015625 90.03772 13219.21875 90.977119 12449.760742 92.548187 3721.156738 92.553078 6149.010254 104.070961 454096.84375 128.052933 3622.298828 130.086136 8019.910645 136.042389 5917.739258 146.063171 29491.558594 164.045456 5283.702148 164.073807 843229.625 184.036514 3534.789062 202.047363 5975.218262 220.93454 3735.360107 244.040283 8619.545898 249.170715 2875.680664 262.050568 354530.3125 262.17984 3560.39624 END IONS BEGIN IONS TITLE=CCMSLIB00016348244 PEPMASS=284.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCS INCHI=InChI=1S/C6H16NO6PS/c8-5(3-7-1-2-15)6(9)4-13-14(10,11)12/h5-9,15H,1-4H2,(H2,10,11,12)/t5-,6+/m0/s1 INCHIAUX=JEIICDKVSSFMMC-NTSWFWBYSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348244 SCANS=5217 55.70723 1722.792114 61.011478 4654.450195 67.115639 2010.806274 69.426933 2014.807739 86.060753 11601.132812 92.552223 7941.166016 104.070961 82241.28125 105.070152 15740.740234 120.966278 138087.875 120.975304 4125.729492 122.015617 2002.21521 126.052383 3432.531494 138.976639 4889.12793 140.041885 2051.664795 146.062973 5551.771973 148.034653 16004.760742 153.436951 2110.003662 163.130524 2433.081299 164.073776 201036.375 168.299835 2285.523193 168.315018 2122.806641 179.922668 2554.722412 186.055801 452598.34375 201.134079 2196.152588 204.06665 3451.364502 214.054565 4824.245605 216.060669 6414.443359 217.796417 2212.026123 248.010147 4657.071777 266.022278 6597.866699 284.03241 81006.507812 284.147064 3313.795898 284.200104 41812.882812 284.296143 2388.800049 284.330566 2491.11084 END IONS BEGIN IONS TITLE=CCMSLIB00016348245 PEPMASS=306.041 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C7H16NO8PS/c9-5(1-8-4(3-18)7(11)12)6(10)2-16-17(13,14)15/h4-6,8-10,18H,1-3H2,(H,11,12)(H2,13,14,15)/t4?,5-,6+/m0/s1 INCHIAUX=YEEHKIKCVDVYEA-DUAGOPDLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:2822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348245 SCANS=5218 50.136951 2331.850586 58.065861 1991.002075 58.229038 1667.614136 58.995869 3454.273193 61.75349 1729.296753 68.050079 10301.637695 69.034157 3133.845459 86.060707 39194.777344 86.990334 10187.993164 87.044907 2034.010132 88.022202 19466.302734 92.550423 2826.85376 98.98452 4690.458496 100.021423 2795.426758 104.070976 203507.015625 105.000572 12420.498047 116.070686 19495.328125 126.037483 5369.452637 129.07814 3659.727051 130.086197 2752.145752 131.358368 2570.255859 134.027039 18523.669922 140.976761 2230.037842 144.047821 17973.886719 162.058212 385377.0 172.042526 3625.351074 174.075699 9448.973633 180.069183 3998.561035 190.052887 24666.599609 208.06369 551210.5 260.036011 16258.478516 306.040436 124837.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016348246 PEPMASS=328.023 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C7H16NO8PS/c9-5(1-8-4(3-18)7(11)12)6(10)2-16-17(13,14)15/h4-6,8-10,18H,1-3H2,(H,11,12)(H2,13,14,15)/t4?,5-,6+/m0/s1 INCHIAUX=YEEHKIKCVDVYEA-DUAGOPDLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:2826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348246 SCANS=5219 54.660179 1914.958984 57.98201 1720.611206 61.45681 1849.869385 68.869476 2193.886475 74.296913 2244.354492 75.897476 1948.493286 84.189629 1739.114136 91.199074 1934.328857 92.55175 4005.91626 95.952461 2274.730713 101.309914 1883.182007 104.070877 2667.717529 109.519997 2085.566895 120.404953 1945.993286 120.966263 15646.668945 126.052757 12431.581055 162.057907 4011.706543 168.263962 1963.529907 168.352371 2180.730957 208.062683 4524.708984 209.344208 2292.207031 230.021912 3226.612793 230.045471 81165.125 230.068649 2662.594238 261.915314 2611.46582 310.011261 2610.062988 315.882843 2336.922852 328.022156 47197.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016348247 PEPMASS=320.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C8H18NO8PS/c10-6(7(11)4-17-18(14,15)16)3-9-5(1-2-19)8(12)13/h5-7,9-11,19H,1-4H2,(H,12,13)(H2,14,15,16)/t5-,6-,7+/m0/s1 INCHIAUX=SFGURFYERKTCHY-LYFYHCNISA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:2718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348247 SCANS=5220 52.543468 1534.487305 55.510029 1966.377441 62.47541 1837.325439 80.862106 2093.88501 86.06044 2133.362305 92.550987 3264.28125 102.037613 5351.325684 104.070763 3075.262451 142.085953 13546.317383 143.051987 2053.472656 144.065704 3288.871094 148.042374 5601.397949 148.519989 1981.457031 158.063843 3547.652344 176.073822 184170.359375 204.069565 12039.337891 219.617798 2321.832031 222.079163 138705.59375 240.062302 10634.537109 274.049713 3971.31543 320.056122 43107.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016348248 PEPMASS=342.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C8H18NO8PS/c10-6(7(11)4-17-18(14,15)16)3-9-5(1-2-19)8(12)13/h5-7,9-11,19H,1-4H2,(H,12,13)(H2,14,15,16)/t5-,6-,7+/m0/s1 INCHIAUX=SFGURFYERKTCHY-LYFYHCNISA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348248 SCANS=5221 51.756641 1720.53418 77.695221 2389.262695 89.783447 1980.784546 105.07029 4032.664062 106.073174 2989.530273 106.834541 1970.106567 120.966316 9533.261719 121.073921 2123.362305 129.278442 2269.086914 169.147751 2119.311523 176.073898 15391.014648 222.078842 7382.280273 226.050964 10180.457031 244.060959 70636.953125 253.956711 2181.689209 262.072296 5449.322754 264.862335 2049.40332 270.785278 2335.879639 324.027496 10025.448242 342.037781 41430.433594 342.204193 15524.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016348249 PEPMASS=217.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C4H13N2O6P/c5-6-1-3(7)4(8)2-12-13(9,10)11/h3-4,6-8H,1-2,5H2,(H2,9,10,11)/t3-,4+/m0/s1 INCHIAUX=UMJSYRSPXLRTET-IUYQGCFVSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:2002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348249 SCANS=5222 57.045559 3910.240967 59.061131 4407.933594 66.499168 1604.604248 73.55394 1793.834351 78.628532 1752.375488 83.060867 6130.927246 84.081352 8941.242188 90.977371 1901.529663 92.553131 2951.318604 101.071022 9159.757812 102.055367 2177.94165 114.128082 2225.754883 119.08165 483535.375 126.091454 3217.203125 130.086411 4124.754883 130.12291 11942.303711 142.881638 1785.691772 175.144272 8279.141602 199.143356 4315.48584 217.058075 25103.826172 217.133698 3827.531006 217.154236 55181.640625 217.202255 2468.717285 END IONS BEGIN IONS TITLE=CCMSLIB00016348250 PEPMASS=239.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C4H13N2O6P/c5-6-1-3(7)4(8)2-12-13(9,10)11/h3-4,6-8H,1-2,5H2,(H2,9,10,11)/t3-,4+/m0/s1 INCHIAUX=UMJSYRSPXLRTET-IUYQGCFVSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348250 SCANS=5223 57.96912 1673.880371 62.902241 1944.286133 66.616096 1875.791748 68.159393 1720.323975 72.958359 2021.849854 92.552353 2563.773438 98.496696 1994.913452 100.714203 1766.788818 107.049438 2919.073486 119.081444 12566.583008 120.966232 52660.160156 120.975166 1931.876587 121.101631 2234.014893 141.054993 1257.632812 141.063339 39841.214844 164.107834 2210.14502 164.957596 1977.780762 189.234451 1917.010986 220.751556 2050.763672 222.129532 14243.168945 238.124649 2540.579102 239.039917 17632.900391 239.177704 2236.326904 END IONS BEGIN IONS TITLE=CCMSLIB00016348251 PEPMASS=354.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H20N3O8P/c1-14-6-12-3-7(14)2-8(11(17)18)13-4-9(15)10(16)5-22-23(19,20)21/h3,6,8-10,13,15-16H,2,4-5H2,1H3,(H,17,18)(H2,19,20,21)/t8-,9-,10+/m0/s1 INCHIAUX=QBQDIIIFNUKLEZ-LPEHRKFASA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:2028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348251 SCANS=5224 51.587551 1799.474731 82.055992 2079.312256 92.55188 3207.884766 97.076393 21891.025391 99.83918 2321.463135 105.070457 4297.102051 109.076134 7385.172363 116.070679 23265.9375 133.05159 2281.987305 153.06572 2952.347656 160.060196 11049.869141 206.306046 2361.997314 212.139297 5190.70459 230.150375 4380.041016 235.724915 2251.679932 256.128204 14286.787109 274.139526 20263.361328 284.58783 2430.713379 336.095459 10650.086914 354.064911 4294.484863 354.105743 49125.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016348252 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCCO INCHI=InChI=1S/C7H18NO7P/c9-3-1-2-8-4-6(10)7(11)5-15-16(12,13)14/h6-11H,1-5H2,(H2,12,13,14)/t6-,7+/m0/s1 INCHIAUX=XZNDATNUBKPUPM-NKWVEPMBSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:1772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348252 SCANS=5225 55.18531 1557.622192 58.99588 1740.338379 61.011391 4922.912109 62.420441 1795.100098 63.694241 1675.683594 65.20665 2012.450317 66.247223 1717.284546 68.896507 1485.854492 71.203506 2162.493896 84.045036 22626.212891 88.022087 7997.831543 88.076286 3800.577148 92.551064 2719.224365 93.05751 3706.371582 98.006653 3834.7229 98.060349 2224.75 100.076347 10522.657227 100.11174 2501.323975 101.042343 18446.203125 102.055122 6559.73584 103.021393 3638.248291 110.061043 2500.914307 116.053169 10875.578125 116.070877 3344.383301 120.638428 1950.379272 126.027786 4203.174805 126.037231 109281.1875 132.079926 2778.713135 140.994476 4620.203613 144.047699 278504.78125 144.1017 6658.749512 162.058212 52826.660156 162.090637 4504.04834 162.112305 173245.828125 180.122269 3029.556641 188.341049 2018.286987 190.12233 3084.907959 221.164505 8232.774414 231.430435 2185.000244 233.181931 6982.407715 242.078293 4531.305176 260.034973 31625.214844 260.088989 95492.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016348253 PEPMASS=295.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C8H21N2O6P/c9-3-1-2-4-10-5-7(11)8(12)6-16-17(13,14)15/h7-8,10-12H,1-6,9H2,(H2,13,14,15)/t7-,8+/m0/s1 INCHIAUX=KRZSLRSAWXTXFT-JGVFFNPUSA-N PUBMED=Erythrose-4-phosphate_Amine_batch5_P5_D5.mzML:scan:1604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348253 SCANS=5226 50.928162 16041.478516 58.227921 15626.488281 61.610901 15992.853516 64.97818 73616.90625 86.445107 16912.339844 90.977173 5236734.5 90.988869 28162.582031 92.134567 15571.289062 92.550247 24585.582031 119.081337 15617.133789 120.966278 42252.792969 148.429916 19948.554688 158.963943 3857125.25 175.143646 64203.179688 176.974792 45714.296875 197.125641 110015.234375 202.376892 20768.558594 226.236328 15941.037109 226.951218 634145.625 267.590271 16015.567383 295.10144 33131.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016348254 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C)C(=O)O INCHI=InChI=1S/C13H23NO2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13(15)16/h6,8,12,14H,5,7,9H2,1-4H3,(H,15,16)/b11-8+ INCHIAUX=VJYJTRKWUNSDRZ-DHZHZOJOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348254 SCANS=5227 53.03941 26469.207031 55.055271 18601.232422 56.050442 140537.59375 57.07066 93766.929688 65.039413 20723.384766 67.054993 211105.78125 69.067177 39409.695312 69.070663 539089.5 71.08625 37108.488281 74.060722 293194.8125 78.295273 20805.667969 79.054787 246175.921875 81.060593 100423.515625 81.062447 57420.636719 81.070511 13869319.0 81.07827 88757.984375 81.080406 106821.335938 90.055489 4509601.5 92.552277 72585.476562 93.070427 30235.716797 95.085999 3123982.5 102.048363 51312.75 102.055328 1648646.0 102.06044 32919.074219 109.101433 191282.59375 122.989487 28613.359375 137.132355 3191224.25 193.53508 21320.357422 198.130157 27296.654297 226.179062 99032.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016348255 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C)C(=O)O INCHI=InChI=1S/C13H23NO2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13(15)16/h6,8,12,14H,5,7,9H2,1-4H3,(H,15,16)/b11-8+ INCHIAUX=VJYJTRKWUNSDRZ-DHZHZOJOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348255 SCANS=5228 52.33493 22741.263672 53.039711 25951.892578 54.063599 25455.177734 55.055321 31889.150391 56.050331 96200.492188 57.070721 137319.90625 64.357063 33379.804688 67.05497 256548.234375 69.070633 637454.0 70.196083 35492.929688 71.086197 57907.175781 74.060791 230941.671875 77.496292 28705.513672 79.054771 413166.53125 81.060471 178442.078125 81.062523 110531.65625 81.070503 22734684.0 81.078461 125828.03125 81.080421 165548.234375 81.083321 58299.851562 89.894867 27890.060547 90.043732 41699.226562 90.055481 6769072.5 92.551819 137484.546875 93.070343 39567.648438 95.085983 4586817.0 102.055313 906771.3125 102.060387 22317.003906 109.101448 303840.1875 137.13237 5112787.5 148.313644 29633.541016 160.063599 35651.894531 181.59761 30072.279297 182.315033 33855.507812 226.180115 148207.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016348256 PEPMASS=311.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_citral (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H30N4O2/c1-12(2)6-4-7-13(3)9-11-20-16(18)19-10-5-8-14(17)15(21)22/h6,9,14H,4-5,7-8,10-11,17H2,1-3H3,(H,21,22)(H3,18,19,20)/b13-9+ INCHIAUX=BISRQGZVKGLCMW-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348256 SCANS=5229 53.545101 4571.270508 55.055161 12478.232422 57.070572 12159.001953 59.40012 3782.306885 59.436981 4853.368652 60.05344 9992.052734 60.056469 228714.25 63.551701 7216.78125 69.070633 81915.4375 69.074097 7287.414551 70.06588 388349.0 71.049973 7639.210938 71.08606 5489.323242 72.081497 149301.078125 73.385811 4606.262695 78.31353 6838.385254 79.828903 4625.712402 81.070396 25283.148438 82.073883 6252.547363 83.081444 6828.051758 83.086151 110230.484375 83.835121 5059.487305 84.081352 138898.5 92.554123 9175.317383 95.085419 4715.936523 97.07653 85321.578125 97.10154 28560.980469 98.060539 42139.90625 98.097366 4955.935547 99.044411 5081.788574 100.075928 18212.763672 112.075783 9961.601562 112.087173 418193.09375 112.112312 9683.887695 113.07122 47274.367188 114.102814 730242.1875 114.111351 5815.70166 116.070793 296520.0625 117.074158 8311.141602 122.381264 5323.022461 127.08667 6271.65918 128.070709 164092.28125 128.08049 9940.958008 130.097458 450317.21875 140.081207 23936.775391 141.065887 8583.438477 141.127411 6827.525391 156.174438 43365.070312 158.092255 807137.4375 158.117722 37060.972656 168.174515 21773.994141 172.529312 4973.975098 175.118515 10079.078125 176.12149 11275.345703 177.122986 8916.180664 208.20578 731672.875 210.221359 1338545.25 235.216446 10811.529297 236.200989 17223.716797 250.227051 14921.364258 252.242279 28159.814453 253.227295 84923.75 254.111557 9429.071289 254.156479 16541.603516 254.211075 2890044.0 254.266495 19464.269531 267.253906 92001.523438 269.269714 68936.195312 272.183594 13640.045898 295.216492 9994.474609 295.248657 140997.53125 295.281586 6141.008301 296.232758 110662.921875 296.265747 6431.052246 298.0979 5613.433594 313.259186 3686006.75 313.317902 19005.447266 313.334778 24014.757812 318.598572 5069.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348257 PEPMASS=333.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H30N4O2/c1-12(2)6-4-7-13(3)9-11-20-16(18)19-10-5-8-14(17)15(21)22/h6,9,14H,4-5,7-8,10-11,17H2,1-3H3,(H,21,22)(H3,18,19,20)/b13-9+ INCHIAUX=BISRQGZVKGLCMW-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348257 SCANS=5230 52.268902 1966.98291 65.011612 2340.523682 69.070633 7738.147949 77.552567 2428.349121 81.070412 23347.650391 82.038208 6400.727051 83.305107 2792.803467 92.047493 6295.385742 92.549721 8628.912109 95.085808 9447.549805 98.170448 2657.425781 108.053436 4547.950195 125.591171 2523.88916 129.243515 2378.609131 130.050125 2910.631592 135.052673 4783.330566 136.03688 27882.267578 137.068344 113837.6875 137.078888 4143.085449 138.052368 215490.84375 139.055313 2853.204346 141.605957 2707.651367 142.05011 3776.606445 143.229034 2370.957031 145.060455 8689.644531 150.052094 13384.8125 152.079468 6089.773926 155.07869 8328.860352 159.075729 2918.244629 160.060669 3570.131104 162.063538 304612.46875 162.085327 4572.022949 162.091141 5120.578125 163.047256 9091.762695 175.273819 2477.926025 177.076263 3922.715576 178.058624 5411.939941 178.08226 23150.917969 179.090073 442543.96875 180.074051 407627.9375 195.084946 6414.948242 196.094208 3836.897705 197.082199 5437.724609 197.100708 207998.96875 197.119492 3882.511719 208.206177 3414.935303 246.182922 7295.013672 248.215698 2742.849365 255.181183 5715.710938 267.253998 8113.698242 273.169891 4505.475098 273.193146 372326.0 274.177185 324875.0 289.235687 4158.093262 291.204102 8887.572266 292.207428 18140.5625 315.214935 460531.84375 316.198975 26585.201172 333.225677 774579.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348258 PEPMASS=311.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_citral (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H30N4O2/c1-12(2)6-4-7-13(3)9-11-19-14(15(21)22)8-5-10-20-16(17)18/h6,9,14,19H,4-5,7-8,10-11H2,1-3H3,(H,21,22)(H4,17,18,20)/b13-9+ INCHIAUX=KQBPBRNAXASDOL-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348258 SCANS=5231 53.545101 4571.270508 55.055161 12478.232422 57.070572 12159.001953 59.40012 3782.306885 59.436981 4853.368652 60.05344 9992.052734 60.056469 228714.25 63.551701 7216.78125 69.070633 81915.4375 69.074097 7287.414551 70.06588 388349.0 71.049973 7639.210938 71.08606 5489.323242 72.081497 149301.078125 73.385811 4606.262695 78.31353 6838.385254 79.828903 4625.712402 81.070396 25283.148438 82.073883 6252.547363 83.081444 6828.051758 83.086151 110230.484375 83.835121 5059.487305 84.081352 138898.5 92.554123 9175.317383 95.085419 4715.936523 97.07653 85321.578125 97.10154 28560.980469 98.060539 42139.90625 98.097366 4955.935547 99.044411 5081.788574 100.075928 18212.763672 112.075783 9961.601562 112.087173 418193.09375 112.112312 9683.887695 113.07122 47274.367188 114.102814 730242.1875 114.111351 5815.70166 116.070793 296520.0625 117.074158 8311.141602 122.381264 5323.022461 127.08667 6271.65918 128.070709 164092.28125 128.08049 9940.958008 130.097458 450317.21875 140.081207 23936.775391 141.065887 8583.438477 141.127411 6827.525391 156.174438 43365.070312 158.092255 807137.4375 158.117722 37060.972656 168.174515 21773.994141 172.529312 4973.975098 175.118515 10079.078125 176.12149 11275.345703 177.122986 8916.180664 208.20578 731672.875 210.221359 1338545.25 235.216446 10811.529297 236.200989 17223.716797 250.227051 14921.364258 252.242279 28159.814453 253.227295 84923.75 254.111557 9429.071289 254.156479 16541.603516 254.211075 2890044.0 254.266495 19464.269531 267.253906 92001.523438 269.269714 68936.195312 272.183594 13640.045898 295.216492 9994.474609 295.248657 140997.53125 295.281586 6141.008301 296.232758 110662.921875 296.265747 6431.052246 298.0979 5613.433594 313.259186 3686006.75 313.317902 19005.447266 313.334778 24014.757812 318.598572 5069.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348259 PEPMASS=333.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H30N4O2/c1-12(2)6-4-7-13(3)9-11-19-14(15(21)22)8-5-10-20-16(17)18/h6,9,14,19H,4-5,7-8,10-11H2,1-3H3,(H,21,22)(H4,17,18,20)/b13-9+ INCHIAUX=KQBPBRNAXASDOL-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348259 SCANS=5232 52.268902 1966.98291 65.011612 2340.523682 69.070633 7738.147949 77.552567 2428.349121 81.070412 23347.650391 82.038208 6400.727051 83.305107 2792.803467 92.047493 6295.385742 92.549721 8628.912109 95.085808 9447.549805 98.170448 2657.425781 108.053436 4547.950195 125.591171 2523.88916 129.243515 2378.609131 130.050125 2910.631592 135.052673 4783.330566 136.03688 27882.267578 137.068344 113837.6875 137.078888 4143.085449 138.052368 215490.84375 139.055313 2853.204346 141.605957 2707.651367 142.05011 3776.606445 143.229034 2370.957031 145.060455 8689.644531 150.052094 13384.8125 152.079468 6089.773926 155.07869 8328.860352 159.075729 2918.244629 160.060669 3570.131104 162.063538 304612.46875 162.085327 4572.022949 162.091141 5120.578125 163.047256 9091.762695 175.273819 2477.926025 177.076263 3922.715576 178.058624 5411.939941 178.08226 23150.917969 179.090073 442543.96875 180.074051 407627.9375 195.084946 6414.948242 196.094208 3836.897705 197.082199 5437.724609 197.100708 207998.96875 197.119492 3882.511719 208.206177 3414.935303 246.182922 7295.013672 248.215698 2742.849365 255.181183 5715.710938 267.253998 8113.698242 273.169891 4505.475098 273.193146 372326.0 274.177185 324875.0 289.235687 4158.093262 291.204102 8887.572266 292.207428 18140.5625 315.214935 460531.84375 316.198975 26585.201172 333.225677 774579.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348260 PEPMASS=269.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H24N2O3/c1-10(2)5-4-6-11(3)7-8-16-12(14(18)19)9-13(15)17/h5,7,12,16H,4,6,8-9H2,1-3H3,(H2,15,17)(H,18,19)/b11-7+ INCHIAUX=ITDJUNCUPLLRHZ-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348260 SCANS=5233 50.32465 20090.537109 57.070641 45312.164062 57.88979 19008.386719 58.912998 18574.953125 67.054962 116066.789062 69.070618 312444.59375 69.256859 17540.867188 70.065773 28618.947266 70.07373 29625.933594 74.024361 322507.0625 75.574928 19011.818359 77.953644 20762.664062 78.219879 20401.457031 78.777252 19063.804688 79.05481 117648.695312 81.060661 37883.476562 81.070488 7226978.5 81.080116 38903.382812 82.068893 22687.181641 82.073792 588590.4375 84.045067 78858.632812 86.024368 22909.939453 86.096947 380403.875 87.055817 2027096.375 87.100258 142829.59375 88.039787 278169.3125 92.549026 36163.164062 92.55381 34952.140625 93.070511 24023.556641 95.079773 41279.746094 95.085968 1546514.25 95.092293 31327.990234 96.089233 142559.140625 99.055809 58740.457031 100.039467 46806.402344 101.071404 45491.449219 104.053963 20546.558594 109.101402 99346.367188 113.875999 26153.386719 115.086823 35417.460938 116.026207 38038.808594 116.034378 645380.625 116.070534 87336.570312 116.107048 25862.738281 117.066048 106127.367188 127.050461 28773.060547 128.034149 179978.46875 132.048111 29821.574219 132.101868 548058.4375 133.060715 9207462.0 133.096008 41154.167969 133.105423 318105.0 137.121368 39735.882812 137.132324 1658668.25 138.135712 247342.0625 144.101532 80106.125 145.060623 1334318.75 145.105133 57480.675781 164.143387 35047.273438 192.69043 23376.185547 210.147507 29405.458984 223.318222 26510.119141 235.082092 21132.294922 261.662842 22136.107422 269.185303 277221.9375 269.213287 27290.912109 269.228241 47347.597656 273.37149 27360.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348261 PEPMASS=269.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H24N2O3/c1-10(2)5-4-6-11(3)7-8-16-12(14(18)19)9-13(15)17/h5,7,12,16H,4,6,8-9H2,1-3H3,(H2,15,17)(H,18,19)/b11-7+ INCHIAUX=ITDJUNCUPLLRHZ-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348261 SCANS=5234 51.514179 81453.867188 65.76384 95296.898438 66.715309 91218.609375 67.055092 211368.28125 69.070679 717222.375 71.672318 106329.828125 72.141609 89624.726562 72.321907 92290.429688 74.024406 974200.375 79.055023 313739.03125 81.070518 16794256.0 84.045052 248346.90625 84.702347 92319.632812 87.050461 208248.046875 87.055862 5376699.5 88.039703 682454.75 90.415337 91555.015625 92.552139 565671.6875 92.806168 114038.367188 95.085999 3611990.5 100.040062 149617.609375 109.101593 164332.71875 116.034622 1704573.375 116.071068 244518.3125 117.066223 339152.375 128.034653 311172.75 133.060776 25861494.0 133.095001 135713.28125 137.132385 4490896.5 137.143204 165124.546875 145.060654 3255573.75 164.143509 114538.132812 168.492203 123037.015625 179.012589 103476.421875 264.398865 117222.414062 269.186371 762178.0 281.946716 119949.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016348262 PEPMASS=270.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H23NO4/c1-10(2)5-4-6-11(3)7-8-15-12(14(18)19)9-13(16)17/h5,7,12,15H,4,6,8-9H2,1-3H3,(H,16,17)(H,18,19)/b11-7+ INCHIAUX=VACWLMFCPUOHQO-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348262 SCANS=5235 50.491798 8363.232422 55.055161 50330.738281 56.058529 15239.03125 57.07074 59753.507812 59.027222 8779.229492 60.252029 8780.703125 67.055023 36224.035156 67.559349 8867.731445 69.067497 9567.791992 69.070633 376323.15625 70.073952 10585.274414 71.049698 10418.697266 71.086281 27388.941406 74.024307 88747.210938 79.054871 49551.964844 81.070503 1946993.75 82.073792 255596.078125 83.07753 14893.698242 83.086143 297438.0625 84.081497 10723.514648 86.097008 347253.65625 87.055931 128942.539062 88.039871 201430.78125 88.059196 31065.253906 93.070473 21490.34375 95.081413 13771.490234 95.086014 460530.65625 95.092308 13527.401367 96.089233 72029.398438 97.101723 81111.539062 98.096848 125707.070312 100.039864 16109.296875 100.076157 15248.105469 100.112457 684785.0625 100.119263 21698.765625 102.037552 69240.148438 104.053482 18390.978516 107.085892 27398.033203 109.101646 44010.332031 116.034431 194546.125 116.071167 20133.292969 116.107338 102471.375 117.037613 16670.037109 118.032349 11949.891602 118.050087 9560.916992 128.034103 114456.882812 128.070602 225530.953125 130.03241 61159.957031 130.086563 16846.572266 132.101807 160480.734375 133.050629 19354.173828 133.06076 543809.1875 133.10527 36204.996094 134.044724 823207.0 134.064423 204670.21875 134.080048 13695.405273 134.106705 18297.076172 135.116882 60251.992188 136.966843 9094.246094 137.124435 10766.635742 137.13237 485221.90625 137.143158 16987.804688 138.135605 109218.515625 139.138916 15012.390625 142.032257 9663.204102 144.047119 9872.146484 144.101791 314379.6875 145.060638 53015.792969 146.044678 163854.0 146.063873 39505.28125 153.127197 60081.199219 154.159119 12460.858398 156.084869 13464.079102 156.174637 10852.3125 168.174744 10258.283203 184.07872 24532.396484 203.017975 10884.396484 224.146072 11221.978516 224.200836 79721.421875 224.237 5143484.0 242.155762 12312.501953 242.192932 38002.816406 252.141586 53946.550781 252.193695 20722.59375 270.150024 71629.8125 270.183868 89426.28125 270.193787 99427.875 270.242371 6641410.0 270.30368 52335.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348263 PEPMASS=270.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H23NO4/c1-10(2)5-4-6-11(3)7-8-15-12(14(18)19)9-13(16)17/h5,7,12,15H,4,6,8-9H2,1-3H3,(H,16,17)(H,18,19)/b11-7+ INCHIAUX=VACWLMFCPUOHQO-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348263 SCANS=5236 53.039539 27650.132812 53.38332 20787.195312 55.055161 43308.726562 57.070759 114717.28125 57.471489 16862.494141 61.88295 17345.964844 67.055054 241641.8125 68.058571 26465.958984 69.067131 37983.898438 69.070679 485264.34375 70.029709 29620.607422 70.073936 73808.609375 71.086449 28825.949219 74.02092 14642.597656 74.024361 857839.3125 75.013107 19191.511719 75.027748 32231.433594 79.054909 369023.09375 80.058487 43593.308594 81.0606 121758.453125 81.062576 94690.515625 81.070534 16464610.0 81.078491 99029.992188 81.080406 118169.953125 81.083397 41686.292969 82.073807 2317491.25 82.078796 42683.648438 84.044998 40716.046875 85.048523 28795.433594 86.0243 169687.90625 87.055847 1405856.125 88.039864 1695096.25 88.053093 78328.453125 88.059227 431641.15625 89.043251 39959.542969 91.054497 21297.982422 92.550346 51506.441406 92.555481 22477.931641 93.070473 19948.076172 95.086014 3652609.5 96.089302 561208.8125 99.055397 47326.050781 100.039673 328393.125 100.046043 21604.5625 107.196533 18682.851562 109.101448 227254.671875 110.104813 35808.277344 116.03447 1924367.75 116.070663 27779.226562 117.037903 167183.3125 117.066368 54748.480469 118.049973 110730.640625 118.06974 20738.261719 128.034271 1084094.125 128.070709 28498.835938 129.037704 32424.814453 133.040009 28941.607422 133.060776 5922353.0 134.0448 6194536.0 134.064514 2270880.0 137.132385 4029479.75 138.135696 914499.4375 145.06073 727082.6875 146.044769 1755677.25 146.063477 349065.3125 165.147507 26547.304688 211.150955 20505.587891 211.283615 21888.375 224.236816 36520.5625 226.940857 20065.705078 270.165009 38946.808594 270.191162 174114.125 270.241394 28450.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016348264 PEPMASS=284.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+ INCHIAUX=WRAUYKHQSOIVEN-FMIVXFBMSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348264 SCANS=5237 50.179501 30995.019531 52.798302 34537.097656 57.070709 123207.0 66.047203 41145.835938 67.054893 289825.40625 69.070686 648864.0 70.073936 48835.304688 79.054947 340350.09375 81.070549 17030474.0 82.073837 1351959.75 84.03981 63583.429688 84.045013 2121266.75 84.050278 60998.59375 85.048264 233774.8125 92.54834 57076.195312 92.554337 106791.632812 93.070374 43457.738281 95.07975 64370.757812 95.086029 3716708.0 95.092216 111905.476562 96.045807 45223.851562 96.089348 403258.25 96.610062 39137.710938 101.071411 179678.03125 102.055397 1439940.0 102.074837 54308.6875 109.10141 209364.6875 114.055267 894735.5625 115.059067 63958.332031 128.070618 96820.296875 130.049942 8417275.0 130.086594 61738.003906 131.053497 2354515.75 131.063812 49657.53125 137.124344 89822.414062 137.132446 4568002.5 138.135773 536645.625 142.049835 883187.75 143.053513 166359.25 147.07634 2803845.75 147.113159 59383.699219 148.060425 8808124.0 148.078766 1463821.5 159.076324 265204.125 160.060425 1558536.0 160.079971 216702.1875 267.544586 39443.476562 284.183289 319607.4375 284.205505 368463.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016348265 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_citral (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+ INCHIAUX=WRAUYKHQSOIVEN-FMIVXFBMSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348265 SCANS=5238 55.23568 6564.752441 55.862389 8269.694336 56.050301 14814.731445 58.06601 8957.632812 63.24902 7071.986328 67.05497 6806.830078 69.070663 34726.21875 70.065727 25867.996094 70.640099 6940.364746 74.02446 10780.00293 81.065536 10915.125 81.070473 283729.21875 82.073837 18555.330078 84.044983 302564.96875 84.050201 9927.847656 84.081284 20373.394531 86.024101 100777.703125 87.055847 148141.640625 88.039848 71408.53125 89.043221 9393.641602 92.552048 27867.462891 95.086037 98033.398438 98.096893 155627.65625 99.055618 171849.3125 99.100014 91637.46875 100.03965 133783.5625 100.076248 13930.97168 101.071312 105735.96875 102.055206 29085.716797 114.055313 49472.476562 115.08712 10228.004883 116.034431 28063.40625 116.05304 21542.179688 116.070763 37238.703125 116.107162 176781.203125 117.057991 12783.539062 117.065971 358594.125 117.074417 13464.353516 117.110458 97949.851562 120.238312 9293.591797 124.112122 9593.183594 127.050217 96339.382812 127.086517 39887.085938 128.034195 530486.9375 128.070541 163043.703125 130.049713 22136.175781 132.101715 14446.422852 133.06073 668493.5625 133.068695 11926.961914 137.132324 101039.585938 142.049667 23360.832031 142.087082 10406.493164 144.027283 9425.318359 144.047668 9854.845703 144.101807 800555.8125 145.060623 5621348.0 145.105713 515179.53125 159.076126 40064.742188 164.0737 21896.839844 164.143188 22041.828125 166.085052 8697.196289 210.147491 47279.285156 252.196121 10341.097656 269.154907 16172.450195 269.185608 765850.75 269.22818 97966.742188 301.211914 319082.84375 301.252747 149734.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348266 PEPMASS=301.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_citral (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-11(2)5-4-6-12(3)9-10-16-13(15(19)20)7-8-14(17)18/h5,9,13,16H,4,6-8,10H2,1-3H3,(H,17,18)(H,19,20)/b12-9+ INCHIAUX=WRAUYKHQSOIVEN-FMIVXFBMSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348266 SCANS=5239 51.544708 1779.920532 56.05019 3026.011719 59.683811 2024.569336 62.002239 2088.73584 69.070709 11284.981445 70.065727 3963.344238 72.081337 7047.299805 81.070488 57929.027344 83.086121 3975.81543 84.039848 2948.355713 84.044983 62635.429688 84.081207 6870.254395 86.024277 20202.789062 86.096962 18261.669922 87.012703 2188.713135 87.051201 2992.764648 87.055901 38171.183594 87.100822 2676.17041 88.039749 9757.255859 91.385277 2097.924561 92.552238 6052.335938 93.070297 3816.231689 95.085907 35081.226562 97.101303 3212.230225 99.05571 30853.017578 100.039703 26874.501953 100.076149 4158.683105 101.071297 20226.310547 101.077721 3763.672363 102.055229 11444.34375 105.089508 2347.90625 109.101387 2834.433105 114.055206 10933.574219 115.085922 2251.587158 116.034393 6319.705566 116.070602 16045.633789 117.066078 88144.101562 117.073807 5016.328613 118.086517 9301.30957 119.089493 3509.358643 122.653717 2258.631592 124.11203 31472.984375 124.120583 3564.420654 127.050011 15070.371094 127.086433 8133.322266 128.034271 120532.296875 128.070572 84305.6875 129.074188 31516.285156 130.049683 5460.991699 130.085327 3944.310791 132.080887 3989.661621 133.06073 162848.46875 135.116867 4335.067871 136.119904 4870.921875 137.132477 32617.445312 141.101776 3304.769043 142.050201 4693.063477 142.086624 4559.180664 144.046616 2686.077393 144.081573 5114.510742 144.101868 11736.677734 145.060654 1260951.0 145.084549 8671.054688 145.096252 18636.726562 146.059738 2991.465088 149.051849 2421.585449 149.151291 2707.803711 153.127502 7452.152344 154.130905 10243.040039 156.137619 2763.637207 159.422913 2435.015381 164.143326 5050.669434 170.117615 8482.051758 187.106903 5064.501465 188.070892 7855.941406 210.148987 7241.365234 213.123276 5572.806641 237.237228 3284.616699 240.232513 3695.57373 242.210739 10609.748047 255.24823 148612.484375 269.154694 2617.817627 269.185669 245596.859375 269.217407 3795.721191 283.195068 3209.188965 283.243988 44507.464844 301.21405 122339.867188 301.245331 25350.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016348267 PEPMASS=283.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H26N2O3/c1-11(2)5-4-6-12(3)9-10-17-13(15(19)20)7-8-14(16)18/h5,9,13,17H,4,6-8,10H2,1-3H3,(H2,16,18)(H,19,20)/b12-9+ INCHIAUX=WVBAEILVQDTXER-FMIVXFBMSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348267 SCANS=5240 53.991989 17496.314453 54.125 13457.071289 57.070599 65775.492188 63.001759 17844.609375 67.054909 109932.835938 68.558167 15680.723633 68.580338 15225.240234 69.070618 389449.21875 71.086319 28397.521484 74.53437 17611.685547 79.054771 172440.75 81.06057 52329.136719 81.070503 7086456.5 84.039726 39946.089844 84.044968 1530075.25 84.050209 33340.109375 84.081367 478103.71875 92.553009 56218.601562 93.070412 20045.755859 95.079659 47047.707031 95.085983 1542002.625 96.044983 18186.392578 101.071281 524512.3125 102.05555 73622.851562 109.101509 113954.953125 112.26973 17443.457031 113.07151 59557.8125 114.055153 355406.53125 127.178146 18944.828125 128.071411 27466.521484 129.102386 65344.335938 130.029587 72098.273438 130.049881 12033144.0 130.076294 21894.552734 130.086182 1130079.125 133.060944 26920.033203 137.132355 1782764.375 142.049805 585427.4375 142.086121 117835.867188 147.05249 41430.449219 147.076248 7387311.0 147.101517 32354.582031 147.112625 914556.9375 147.345718 19101.009766 154.728378 17425.824219 159.07637 665065.375 183.43512 18219.111328 188.805618 20587.568359 237.194 43721.320312 260.19162 20576.373047 283.200897 939816.625 283.236359 301898.40625 283.271088 71043.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348268 PEPMASS=283.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H26N2O3/c1-11(2)5-4-6-12(3)9-10-17-13(15(19)20)7-8-14(16)18/h5,9,13,17H,4,6-8,10H2,1-3H3,(H2,16,18)(H,19,20)/b12-9+ INCHIAUX=WVBAEILVQDTXER-FMIVXFBMSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348268 SCANS=5241 50.627449 3688.718506 51.963001 4610.990723 54.566879 3847.798584 57.070702 7693.947754 60.557899 3793.066162 67.054947 18823.974609 69.070686 50263.175781 70.361633 5029.505371 71.086319 4324.624023 79.054901 23717.792969 81.060623 7718.962402 81.070518 1312823.375 81.074127 25847.412109 84.039886 9592.068359 84.044998 290435.53125 84.049057 6546.282227 84.081322 53016.867188 88.040047 14726.5 92.549751 18758.970703 95.079742 7766.72168 95.085991 286575.9375 95.092247 8500.738281 101.064957 9614.795898 101.071281 115362.335938 102.055481 14781.009766 109.101471 20124.328125 113.071022 12301.253906 114.05529 66203.0625 127.76722 5155.80127 128.070282 6156.176758 129.102127 8765.500977 130.049896 2458439.25 130.076462 10610.302734 130.086243 137628.234375 135.960434 4740.515137 137.132401 375824.34375 137.143173 12567.855469 142.038895 8515.485352 142.04985 176150.703125 142.086441 18771.808594 147.076279 1594286.75 147.101517 11046.071289 147.112671 129708.53125 159.07634 233155.65625 171.075485 6469.572754 263.03598 4671.043945 266.171783 5937.804199 270.519135 5114.336426 283.201691 297416.4375 283.236664 50173.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348269 PEPMASS=212.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCC(=O)O INCHI=InChI=1S/C12H21NO2/c1-10(2)5-4-6-11(3)7-8-13-9-12(14)15/h5,7,13H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+ INCHIAUX=RNKYDGKZVYPGHH-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348269 SCANS=5242 52.031872 8655.977539 53.039532 14041.536133 57.070671 45048.988281 60.04525 167462.078125 65.223183 9104.982422 67.054993 62781.277344 69.07061 171456.53125 71.086212 18107.759766 76.039978 915002.875 76.046303 14144.929688 79.054787 84992.554688 81.034103 67342.492188 81.049507 9962.638672 81.054749 11878.896484 81.060562 43624.675781 81.062431 21315.509766 81.070488 4904691.5 88.039833 1202990.5 92.550163 30246.552734 92.555527 11164.779297 93.069946 10765.175781 95.085968 1054774.0 95.092209 23114.070312 109.101547 67217.882812 115.463463 9033.869141 137.120941 11885.255859 137.123688 9665.59082 137.132339 931164.0625 144.225937 9363.5 152.118637 16076.671875 210.73172 10136.001953 211.333069 11223.830078 212.14534 16711.427734 212.163208 63386.136719 219.995834 10319.864258 234.263611 9900.651367 END IONS BEGIN IONS TITLE=CCMSLIB00016348270 PEPMASS=212.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCC(=O)O INCHI=InChI=1S/C12H21NO2/c1-10(2)5-4-6-11(3)7-8-13-9-12(14)15/h5,7,13H,4,6,8-9H2,1-3H3,(H,14,15)/b11-7+ INCHIAUX=RNKYDGKZVYPGHH-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348270 SCANS=5243 53.039478 33456.6875 54.696308 24790.689453 57.070728 121661.710938 59.624001 22970.535156 60.045212 98390.296875 63.76162 24196.064453 67.054916 173406.59375 69.070679 447691.21875 71.08622 44501.832031 76.040001 3362018.5 79.054893 308102.53125 81.060562 143806.921875 81.062569 95593.023438 81.070511 18939286.0 81.091843 34809.582031 81.377838 27612.753906 88.039833 567616.0625 92.548309 55473.042969 92.553719 76635.085938 95.085999 3773592.25 109.101334 251451.203125 123.67733 29231.310547 137.132385 4051960.0 212.163055 92250.335938 224.794174 26639.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016348271 PEPMASS=311.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H30N2O3/c1-12(2)7-6-8-14(5)9-10-18-11-15(20)19-16(13(3)4)17(21)22/h7,9,13,16,18H,6,8,10-11H2,1-5H3,(H,19,20)(H,21,22)/b14-9+/t16-/m0/s1 INCHIAUX=PJYQVQIKXLSAMT-IDJPSDCMSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348271 SCANS=5244 50.73106 76456.929688 54.27187 68483.09375 55.055191 171370.234375 56.032661 71911.914062 57.070671 174069.21875 66.918503 91138.9375 67.054947 322856.5 69.070633 1722762.0 69.074188 177071.875 71.481377 68706.976562 72.077271 137992.25 72.081467 4798975.5 72.085587 113341.523438 79.054916 688306.625 81.07048 23896830.0 84.081306 1727968.0 84.086189 116851.070312 89.63105 73762.492188 92.549232 352402.9375 92.555481 208509.15625 93.071007 111000.882812 95.079674 176338.03125 95.08596 6079044.5 95.092209 175003.671875 96.08007 81769.976562 98.096817 295982.40625 102.091713 102971.984375 109.101463 364630.0 113.107483 1166522.125 114.102722 85461.429688 116.070717 384212.53125 118.086403 18605932.0 129.102219 39658012.0 129.122177 265608.28125 130.086212 3229508.75 130.096039 208362.828125 137.13237 5819188.0 141.102066 8924580.0 145.705078 90580.554688 157.097 6131932.5 158.092239 158007.59375 158.117722 100844.078125 166.159332 584886.875 169.096909 1339642.5 175.07608 272047.1875 175.107468 41878936.0 175.139389 310718.25 187.107513 10680623.0 221.540817 85301.5625 252.192749 110669.617188 270.313751 92998.25 311.233826 1613297.875 END IONS BEGIN IONS TITLE=CCMSLIB00016348272 PEPMASS=311.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H30N2O3/c1-12(2)7-6-8-14(5)9-10-18-11-15(20)19-16(13(3)4)17(21)22/h7,9,13,16,18H,6,8,10-11H2,1-5H3,(H,19,20)(H,21,22)/b14-9+/t16-/m0/s1 INCHIAUX=PJYQVQIKXLSAMT-IDJPSDCMSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348272 SCANS=5245 50.558311 188446.171875 51.25742 178945.859375 53.039398 310523.15625 55.055149 247347.6875 57.07074 551419.6875 57.773079 193104.171875 58.589729 188636.734375 62.649849 200966.5625 65.415199 256080.875 67.054993 1114324.25 67.103371 212067.203125 69.067146 340116.34375 69.070663 4057263.75 71.086243 213172.5625 72.077408 411359.46875 72.078461 305474.25 72.081482 15185692.0 72.085701 333195.875 79.054932 2061084.5 79.204483 222276.1875 81.070511 79457648.0 81.08046 558054.0625 84.08136 4679096.5 92.55143 904545.5 93.941971 198170.5625 95.085999 17636534.0 95.092361 427368.3125 95.094963 330670.71875 96.60466 212487.8125 97.860207 242679.734375 98.096863 608866.375 102.091522 265917.15625 108.583878 215709.4375 109.101219 1252255.0 113.107567 2654173.75 118.086433 55045108.0 118.104012 368398.78125 129.08226 787025.25 129.086929 540058.75 129.102264 122137384.0 129.122177 875332.0 130.078354 154399.53125 130.086258 8168676.5 137.132385 18080334.0 141.102097 24038980.0 152.164398 248698.90625 157.097092 18946980.0 157.107101 359413.5 166.159439 1235461.5 169.09697 2944602.25 175.076248 871951.3125 175.10759 125550384.0 175.13208 471116.4375 175.139191 957084.125 187.107559 25837664.0 187.124939 570867.875 311.2323 3413314.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348273 PEPMASS=292.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H25N3O2/c1-12(2)5-4-6-13(3)7-8-18-15(16(20)21)9-14-10-17-11-19-14/h5,7,10-11,15,18H,4,6,8-9H2,1-3H3,(H,17,19)(H,20,21)/b13-7+ INCHIAUX=GUBNQJKYYVBJAQ-NTUHNPAUSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348273 SCANS=5246 54.908428 63488.707031 56.050339 66837.289062 57.070648 159265.15625 67.055054 419785.875 69.04657 69064.445312 69.070633 1748694.75 79.054878 500753.15625 79.260986 63456.078125 81.070503 18919134.0 81.080467 101758.460938 82.05349 201758.84375 83.060852 604801.375 92.55265 207751.859375 93.045303 229936.890625 95.060799 2552208.0 95.085983 5010004.0 95.092308 99584.90625 97.076607 121760.78125 97.529556 73151.578125 107.060547 446664.5625 109.063477 86804.132812 109.101692 313935.5 110.056007 262082.484375 110.071564 37940084.0 110.087372 259721.40625 111.055901 70904.0625 111.854637 69537.414062 112.087303 129809.5 122.071213 110008.226562 124.087013 8589556.0 124.100037 110941.453125 134.344803 81365.640625 137.124374 66619.976562 137.132416 3679071.0 137.143158 155991.25 138.065582 167615.234375 139.050201 73766.257812 156.0271 152623.359375 156.035538 111333.601562 156.05011 557271.125 156.076675 84506040.0 156.132919 108778.96875 168.062225 128585.1875 168.065353 71229.085938 168.076538 2641272.25 197.658829 79883.742188 217.169525 685678.1875 246.195847 945325.8125 260.956879 81799.492188 292.167847 192051.625 292.201416 8662283.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348274 PEPMASS=292.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H25N3O2/c1-12(2)5-4-6-13(3)7-8-18-15(16(20)21)9-14-10-17-11-19-14/h5,7,10-11,15,18H,4,6,8-9H2,1-3H3,(H,17,19)(H,20,21)/b13-7+ INCHIAUX=GUBNQJKYYVBJAQ-NTUHNPAUSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348274 SCANS=5247 55.81971 42364.480469 57.07069 100180.171875 60.94392 49725.359375 67.05497 118863.226562 69.070648 776597.375 76.123459 39498.476562 79.050552 32233.390625 79.054932 244311.21875 81.045677 66577.257812 81.070503 8268070.0 82.053383 55139.785156 83.060822 302760.875 92.55088 81092.0625 93.045479 117726.789062 93.914841 39626.796875 95.060829 1097000.375 95.066948 72772.78125 95.085983 2124988.25 95.092194 56703.46875 107.060547 163978.140625 109.063667 64567.191406 109.101669 108385.515625 110.055847 126041.609375 110.071548 17156790.0 112.087646 56812.234375 118.93383 44811.371094 124.086998 4141792.0 137.132385 1647487.625 137.143082 71893.046875 138.065643 77044.5625 139.049118 49367.183594 156.049759 222969.171875 156.07666 37256448.0 156.103516 226327.75 168.076553 1399031.25 168.087921 31719.111328 191.792725 44214.335938 217.169907 321624.625 246.195847 452770.84375 292.167603 96552.757812 292.201385 4036957.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348275 PEPMASS=314.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_citral (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H25N3O2/c1-12(2)5-4-6-13(3)7-8-18-15(16(20)21)9-14-10-17-11-19-14/h5,7,10-11,15,18H,4,6,8-9H2,1-3H3,(H,17,19)(H,20,21)/b13-7+ INCHIAUX=GUBNQJKYYVBJAQ-NTUHNPAUSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348275 SCANS=5248 57.07069 3079.714111 60.05648 49463.816406 60.64555 2343.21875 61.053379 3366.413574 61.059711 3470.236328 69.070557 20340.439453 70.062111 4373.929688 70.06588 71709.773438 70.073936 4887.111328 71.069107 17113.1875 72.081512 26633.597656 73.084679 8807.387695 81.070541 22498.644531 82.073807 3675.416016 83.086021 22389.107422 84.081429 22400.642578 84.089287 9463.348633 85.084686 7639.233887 86.09687 2877.028809 92.550003 6119.360352 92.554787 2887.78833 95.085854 7104.030273 96.006287 4060.209473 96.089729 2807.371094 97.076553 12928.255859 97.101624 6757.325684 98.060318 8740.870117 98.07988 6573.364258 98.096916 3521.879883 98.104584 2658.436523 101.071533 2578.866943 111.733833 2544.199951 112.055473 3373.356934 112.087196 68402.164062 113.071007 6828.616211 113.083939 4407.515625 113.090561 32093.083984 114.07444 4811.904785 114.094803 5059.775391 114.102852 120367.0 115.099648 6036.591309 115.106339 53298.070312 116.070732 45694.128906 117.042557 43423.453125 117.067398 3210.739014 117.074287 23641.271484 118.075729 4835.429199 119.287079 2766.877686 128.07048 25664.0625 129.074234 14749.337891 130.097458 75662.539062 130.107132 4550.016113 131.101395 33065.585938 132.053238 55563.210938 133.037216 83261.984375 133.060532 24633.5625 134.068604 10317.210938 137.132278 5054.030762 140.082047 4880.574219 141.084763 3192.529053 146.068939 15419.0625 156.174759 2826.381348 157.177704 6549.63916 158.062042 3164.328125 158.0923 129862.085938 158.105392 4452.692383 159.096329 67157.617188 160.048981 5109.427734 161.032196 3714.92627 168.174469 4161.077148 169.177734 7625.596191 176.121231 4259.419922 177.050934 7598.883301 177.124283 6263.948242 178.026443 4994.176758 178.058517 848996.3125 190.058395 8463.974609 192.149017 23655.806641 208.205643 30000.837891 209.209259 133197.640625 210.221588 55622.496094 210.238907 1740.186768 211.224792 281344.9375 211.24585 6002.449707 216.237793 2930.256104 232.130554 7636.812988 236.139206 9145.266602 237.204361 3651.76123 250.195969 2992.087891 252.246628 2900.499756 253.24762 3109.941162 254.113007 14849.362305 254.20961 74369.742188 254.231384 10796.514648 255.214447 628079.625 268.207123 9069.46582 268.256775 22463.664062 268.30014 5962.506836 270.193604 8147.074707 270.272888 18292.552734 296.172668 10053.610352 296.203156 12621.24707 296.251495 23834.423828 297.236176 25826.466797 314.106934 5472.694336 314.183807 862299.1875 314.262177 982326.1875 314.339691 11151.74707 END IONS BEGIN IONS TITLE=CCMSLIB00016348276 PEPMASS=254.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@H]1CCSC1=O INCHI=InChI=1S/C14H23NOS/c1-11(2)5-4-6-12(3)7-9-15-13-8-10-17-14(13)16/h5,7,13,15H,4,6,8-10H2,1-3H3/b12-7+/t13-/m0/s1 INCHIAUX=ASIMBGMAJAZXFU-WHGQRRHOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348276 SCANS=5249 51.572681 26871.203125 52.050789 70175.328125 53.039501 142200.9375 55.054958 539845.875 56.050369 230869.203125 57.070702 637391.0625 57.073521 42316.539062 63.551689 232879.78125 66.047096 37336.921875 67.054993 827329.4375 69.067436 122803.195312 69.070602 4827918.0 70.060066 54197.328125 70.062637 68047.609375 70.065849 2526948.0 70.074081 37427.203125 71.069267 42920.480469 71.086304 281823.6875 72.073097 54535.988281 72.081467 7063726.0 73.980911 31646.410156 77.039223 39778.980469 79.054863 1099765.75 79.059532 59997.828125 81.052063 89706.664062 81.054863 69937.578125 81.057701 152430.0625 81.060471 442623.4375 81.062767 373990.875 81.070473 61132992.0 81.078484 321228.59375 81.080406 424359.125 81.085953 63901.441406 81.092003 90744.84375 82.073723 555961.125 83.077499 143792.890625 83.086067 3860668.5 84.070732 59430.667969 84.081306 8804935.0 90.037682 4616909.5 92.552254 54033.105469 93.070457 105459.101562 95.073181 100182.796875 95.07637 85700.375 95.081383 246019.921875 95.085953 13631213.0 95.098557 87660.242188 96.089378 124742.632812 97.09198 46641.757812 97.101547 958311.5 100.022087 97869.882812 100.07605 989175.375 101.005653 52244.613281 102.037521 7660321.0 102.091743 686231.4375 108.093468 47186.742188 109.101433 881787.6875 114.055573 99188.546875 114.09153 48385.871094 116.070778 5024888.5 117.074333 582395.75 118.014954 55073.269531 118.032272 8685318.0 118.068497 107877.125 118.073357 269904.78125 118.076828 373631.03125 118.078972 290270.46875 118.086357 18112938.0 128.063187 145955.671875 128.070587 8880315.0 129.07402 53840.675781 130.02478 63892.777344 130.032074 2901237.0 130.041977 70023.265625 130.0466 52527.722656 130.078049 52381.703125 130.086197 2764013.75 135.116867 43867.394531 137.110245 108766.445312 137.115585 114498.023438 137.124023 211483.5 137.132324 15483613.0 138.135941 83309.039062 139.139053 112681.390625 142.085953 396594.6875 145.779999 36617.839844 155.515366 34227.800781 166.678635 35877.878906 168.240524 38945.476562 198.148636 83395.28125 208.129852 52883.316406 208.153641 87766.984375 208.165207 280634.6875 208.173431 288574.28125 208.205719 36320116.0 208.246979 244510.734375 208.258728 81548.625 208.293472 45333.785156 252.258011 43276.523438 254.107666 133332.203125 254.123856 150611.75 254.139877 242375.296875 254.156052 926359.5625 254.167023 767079.625 254.211044 112467608.0 254.255447 410894.125 254.266678 723269.125 254.282913 246084.046875 254.297974 116515.859375 254.33078 96630.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016348277 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C16H29NO2/c1-6-14(5)15(16(18)19)17-11-10-13(4)9-7-8-12(2)3/h8,10,14-15,17H,6-7,9,11H2,1-5H3,(H,18,19)/b13-10+/t14-,15-/m0/s1 INCHIAUX=PKMRWFQRJVVENN-CMOQBRTCSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348277 SCANS=5250 53.03949 70588.835938 57.070728 300955.84375 65.039146 88114.632812 67.055023 600655.1875 69.066772 104535.148438 69.07061 2236571.5 69.074516 65518.246094 71.086212 141814.421875 79.054878 925474.375 81.051933 92594.0 81.070503 46203032.0 81.078484 193395.515625 81.080582 388128.75 83.08622 62920.289062 86.096992 15466870.0 86.108109 101524.0625 88.03978 292198.28125 92.551743 399626.84375 93.070503 126785.523438 95.085983 10194475.0 98.096786 835909.375 101.855629 74904.953125 104.053146 331099.5625 107.310623 72067.21875 109.101334 649771.0625 116.070717 101042.960938 116.107246 1046663.75 132.047943 366536.5 132.101868 25143100.0 135.116943 126620.429688 137.121414 190490.609375 137.132355 10712005.0 144.089951 115250.945312 144.101746 3631325.0 222.220779 101437.953125 235.684723 78136.195312 268.195984 143813.390625 268.226776 1383315.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348278 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C16H29NO2/c1-6-14(5)15(16(18)19)17-11-10-13(4)9-7-8-12(2)3/h8,10,14-15,17H,6-7,9,11H2,1-5H3,(H,18,19)/b13-10+/t14-,15-/m0/s1 INCHIAUX=PKMRWFQRJVVENN-CMOQBRTCSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348278 SCANS=5251 50.205471 116061.765625 54.541031 139441.421875 54.585381 141146.671875 55.05497 180290.78125 57.07074 804935.625 59.39505 133960.203125 59.72451 140805.109375 67.054932 998898.5625 69.070618 2793892.0 71.086189 229783.4375 75.720718 153871.375 79.05481 1921865.75 81.060562 656210.1875 81.062607 545246.375 81.070503 98350936.0 81.078407 570078.8125 81.080399 681771.25 86.096992 32307428.0 88.039787 355446.28125 92.549606 234201.921875 92.554123 221418.59375 95.085991 18698910.0 98.096832 1201140.75 101.408943 166202.328125 109.101547 1338451.0 112.045052 174945.328125 116.107208 1366978.375 132.048065 209674.5 132.101868 60200752.0 132.122131 260366.609375 137.13237 30828852.0 144.101776 6868705.0 174.22139 178766.140625 190.509552 191846.359375 216.295074 167266.96875 262.9888 167773.90625 268.226837 2299782.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348279 PEPMASS=283.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_citral (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCCN)C(=O)O INCHI=InChI=1S/C16H30N2O2/c1-13(2)7-6-8-14(3)10-12-18-15(16(19)20)9-4-5-11-17/h7,10,15,18H,4-6,8-9,11-12,17H2,1-3H3,(H,19,20)/b14-10+ INCHIAUX=BXTXUQYYZNFMQJ-GXDHUFHOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348279 SCANS=5252 51.067421 4962.349121 55.055149 8691.213867 56.050701 7319.310547 57.070721 30676.835938 58.13509 4465.525391 64.638046 5913.239746 67.055054 56193.351562 69.070648 213646.265625 69.074547 6126.234375 70.065948 27503.449219 71.086113 6161.178711 77.688843 6015.949707 79.05484 77432.78125 81.054939 6815.744141 81.06057 28864.085938 81.070518 3881032.5 81.078453 21704.458984 81.080429 31302.087891 84.044998 41041.757812 84.081367 1492919.125 89.491302 5525.91748 92.550194 8047.617188 95.085999 871109.875 98.096848 102398.203125 101.071297 16254.511719 101.107613 37126.5625 102.091568 15663.53125 107.022034 4897.191895 109.101463 66809.164062 112.076233 13924.181641 114.054947 12281.270508 114.091454 28832.380859 115.086487 8267.177734 128.070679 58714.601562 129.102234 258592.03125 129.11203 9250.775391 130.049911 316597.84375 130.059784 7460.461426 130.066116 21055.703125 130.070541 21788.166016 130.086273 3780055.5 130.10672 25302.589844 137.132355 1048160.0 141.101776 15331.485352 142.04982 21240.296875 142.086197 433776.96875 142.820419 5970.907227 145.618851 5267.007812 147.07634 211581.3125 147.088089 20021.482422 147.093384 16713.173828 147.112671 3152229.5 147.132034 16402.175781 147.137009 21706.689453 159.076187 18145.347656 159.112701 73264.015625 266.21051 18080.533203 283.205231 38706.609375 283.23761 973562.4375 283.647583 6105.407227 END IONS BEGIN IONS TITLE=CCMSLIB00016348280 PEPMASS=305.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCCN)C(=O)O INCHI=InChI=1S/C16H30N2O2/c1-13(2)7-6-8-14(3)10-12-18-15(16(19)20)9-4-5-11-17/h7,10,15,18H,4-6,8-9,11-12,17H2,1-3H3,(H,19,20)/b14-10+ INCHIAUX=BXTXUQYYZNFMQJ-GXDHUFHOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348280 SCANS=5253 53.447182 3088.222412 69.070587 13504.185547 76.303757 9072.658203 80.498573 3950.995361 81.034103 5917.071777 81.070534 62680.792969 88.978378 4146.230957 92.55349 6654.760742 95.085823 20595.265625 99.78215 3798.110596 121.085472 5410.291992 132.065796 4899.503906 132.080338 7054.549805 134.096191 5523.494629 135.100311 5575.224121 137.131989 8182.180176 138.051804 5562.954102 150.052567 26427.712891 151.083847 13907.306641 152.068039 418271.5625 164.068024 16883.496094 169.094559 1026066.125 169.124207 5942.171387 179.089935 5410.617676 180.208115 4632.353516 181.094131 15373.84375 239.248047 7908.848633 242.188339 6382.052734 259.225861 28282.851562 260.19928 4731.902832 287.208893 30774.185547 288.192902 165897.34375 305.145813 20197.306641 305.219513 3129360.0 305.293274 21280.087891 311.46817 4443.668457 END IONS BEGIN IONS TITLE=CCMSLIB00016348281 PEPMASS=283.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_citral (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCCC(N)C(=O)O INCHI=InChI=1S/C16H30N2O2/c1-13(2)7-6-8-14(3)10-12-18-11-5-4-9-15(17)16(19)20/h7,10,15,18H,4-6,8-9,11-12,17H2,1-3H3,(H,19,20)/b14-10+ INCHIAUX=LKUZYPBELCEFLI-GXDHUFHOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348281 SCANS=5254 51.067421 4962.349121 55.055149 8691.213867 56.050701 7319.310547 57.070721 30676.835938 58.13509 4465.525391 64.638046 5913.239746 67.055054 56193.351562 69.070648 213646.265625 69.074547 6126.234375 70.065948 27503.449219 71.086113 6161.178711 77.688843 6015.949707 79.05484 77432.78125 81.054939 6815.744141 81.06057 28864.085938 81.070518 3881032.5 81.078453 21704.458984 81.080429 31302.087891 84.044998 41041.757812 84.081367 1492919.125 89.491302 5525.91748 92.550194 8047.617188 95.085999 871109.875 98.096848 102398.203125 101.071297 16254.511719 101.107613 37126.5625 102.091568 15663.53125 107.022034 4897.191895 109.101463 66809.164062 112.076233 13924.181641 114.054947 12281.270508 114.091454 28832.380859 115.086487 8267.177734 128.070679 58714.601562 129.102234 258592.03125 129.11203 9250.775391 130.049911 316597.84375 130.059784 7460.461426 130.066116 21055.703125 130.070541 21788.166016 130.086273 3780055.5 130.10672 25302.589844 137.132355 1048160.0 141.101776 15331.485352 142.04982 21240.296875 142.086197 433776.96875 142.820419 5970.907227 145.618851 5267.007812 147.07634 211581.3125 147.088089 20021.482422 147.093384 16713.173828 147.112671 3152229.5 147.132034 16402.175781 147.137009 21706.689453 159.076187 18145.347656 159.112701 73264.015625 266.21051 18080.533203 283.205231 38706.609375 283.23761 973562.4375 283.647583 6105.407227 END IONS BEGIN IONS TITLE=CCMSLIB00016348282 PEPMASS=305.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCCC(N)C(=O)O INCHI=InChI=1S/C16H30N2O2/c1-13(2)7-6-8-14(3)10-12-18-11-5-4-9-15(17)16(19)20/h7,10,15,18H,4-6,8-9,11-12,17H2,1-3H3,(H,19,20)/b14-10+ INCHIAUX=LKUZYPBELCEFLI-GXDHUFHOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348282 SCANS=5255 53.447182 3088.222412 69.070587 13504.185547 76.303757 9072.658203 80.498573 3950.995361 81.034103 5917.071777 81.070534 62680.792969 88.978378 4146.230957 92.55349 6654.760742 95.085823 20595.265625 99.78215 3798.110596 121.085472 5410.291992 132.065796 4899.503906 132.080338 7054.549805 134.096191 5523.494629 135.100311 5575.224121 137.131989 8182.180176 138.051804 5562.954102 150.052567 26427.712891 151.083847 13907.306641 152.068039 418271.5625 164.068024 16883.496094 169.094559 1026066.125 169.124207 5942.171387 179.089935 5410.617676 180.208115 4632.353516 181.094131 15373.84375 239.248047 7908.848633 242.188339 6382.052734 259.225861 28282.851562 260.19928 4731.902832 287.208893 30774.185547 288.192902 165897.34375 305.145813 20197.306641 305.219513 3129360.0 305.293274 21280.087891 311.46817 4443.668457 END IONS BEGIN IONS TITLE=CCMSLIB00016348283 PEPMASS=286.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H27NO2S/c1-12(2)6-5-7-13(3)8-10-16-14(15(17)18)9-11-19-4/h6,8,14,16H,5,7,9-11H2,1-4H3,(H,17,18)/b13-8+/t14-/m0/s1 INCHIAUX=HLZSPSWEAVXAND-CZAWJFPGSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348283 SCANS=5256 50.489311 37912.1875 55.054958 382510.75 56.05027 422288.34375 57.070759 60976.84375 59.050228 110886.757812 62.151649 48246.257812 63.215248 44495.007812 63.551579 48275.410156 64.531563 44499.105469 67.055069 281987.375 69.07061 331699.03125 70.066162 169611.625 72.081413 911515.5625 74.647331 47000.394531 75.026802 47356.0625 79.05481 137592.953125 81.065483 121899.085938 81.07048 5201420.0 82.065773 212131.109375 84.071007 165112.3125 84.081352 24016550.0 84.092003 185548.421875 88.039757 96922.84375 90.03759 174702.453125 92.547783 58430.921875 92.552963 223137.390625 95.080788 37226.371094 95.085983 1612211.625 95.994186 50936.472656 102.030701 85806.4375 102.037567 1693765.375 102.077797 198630.65625 102.080597 170847.5 102.09169 30291858.0 102.105614 183218.296875 104.053268 125034.835938 109.101608 126912.320312 118.032303 182029.140625 118.079971 54739.933594 118.08638 3122686.75 118.094963 130580.960938 120.022171 53839.609375 129.073608 61020.117188 130.021759 64701.101562 130.024811 36924.996094 130.032227 1170104.75 130.048782 134562.46875 130.054489 219523.046875 130.060028 486066.0 130.06604 1004017.125 130.070465 1063176.25 130.086243 167594464.0 130.102386 655454.125 130.106857 954171.0 130.124039 107639.515625 130.128876 113288.960938 130.277939 68733.109375 130.802399 60458.226562 132.04776 116167.046875 133.031769 257829.53125 137.132294 2160831.0 144.101562 65452.816406 148.483444 57694.898438 150.058319 882836.0625 162.058136 162821.21875 208.206131 209456.78125 254.156921 174798.4375 254.166992 84486.664062 254.211029 13710036.0 261.876129 53938.589844 286.237152 12435615.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348284 PEPMASS=286.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H27NO2S/c1-12(2)6-5-7-13(3)8-10-16-14(15(17)18)9-11-19-4/h6,8,14,16H,5,7,9-11H2,1-4H3,(H,17,18)/b13-8+/t14-/m0/s1 INCHIAUX=HLZSPSWEAVXAND-CZAWJFPGSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348284 SCANS=5257 54.409851 31132.693359 56.05032 315000.8125 57.070721 100137.328125 61.011551 78094.257812 67.055023 133458.703125 69.070648 495662.25 71.085739 31309.308594 74.024559 41913.425781 78.843941 35971.433594 79.054832 206677.421875 81.070518 11171932.0 81.080292 66325.34375 84.081429 87612.929688 84.326012 30624.205078 86.239639 33779.609375 87.02668 40865.730469 87.844551 31205.703125 88.039833 1043422.1875 90.037613 92848.695312 91.755547 35506.070312 92.551323 221056.828125 95.079643 60342.21875 95.086014 2484422.25 95.092346 61401.257812 102.03759 831668.5 102.055389 321787.75 102.091766 141913.890625 104.053223 2695543.25 109.101479 158936.265625 118.032227 116758.179688 118.678772 47600.757812 128.070663 104408.828125 129.074142 68985.117188 130.03215 658175.0 130.07692 31812.576172 130.086182 923306.5 132.047241 70600.648438 133.031754 3478147.0 137.132385 3249290.0 144.102112 130273.773438 150.058273 9668602.0 162.058243 829816.9375 172.890701 34726.734375 198.215149 37317.644531 221.07251 37639.3125 254.15593 42984.382812 254.210464 54419.464844 286.182434 424842.96875 286.23465 148463.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016348285 PEPMASS=269.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCC(N)C(=O)O INCHI=InChI=1S/C15H28N2O2/c1-12(2)6-4-7-13(3)9-11-17-10-5-8-14(16)15(18)19/h6,9,14,17H,4-5,7-8,10-11,16H2,1-3H3,(H,18,19)/b13-9+ INCHIAUX=JGEUGLGUZJPPMW-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348285 SCANS=5258 53.03941 4954.211426 57.070641 15899.480469 66.366249 3697.994873 67.054939 23234.589844 69.067337 3445.3125 69.070587 122130.867188 70.065826 407137.53125 70.071373 6219.583984 71.086403 5836.702637 72.081573 5878.087891 74.024368 14446.061523 79.054764 38216.101562 81.060631 15217.375977 81.070473 2141115.25 82.073837 19892.640625 84.081482 19103.158203 86.096893 6597.996582 87.055847 109554.742188 88.039948 15055.18457 92.550346 11447.620117 92.555428 4650.369141 93.07058 6342.274902 95.085953 475335.90625 95.092148 10566.744141 96.089157 5605.047363 97.076424 14496.621094 99.056107 5582.75293 99.092216 9602.098633 100.076088 28858.509766 109.101387 32591.142578 114.055458 25842.412109 114.102768 32144.296875 115.086769 739241.8125 116.034569 36307.964844 116.054153 10102.634766 116.064323 22176.677734 116.070747 1750724.25 117.066269 8716.086914 127.077003 6266.950195 127.086571 104595.695312 127.355217 4212.654297 128.034088 9515.894531 128.060791 4825.871582 128.070587 273406.65625 132.04715 7454.373535 132.101837 16888.921875 133.052414 10161.878906 133.060699 528357.375 133.097046 812127.4375 133.148224 4618.810547 137.12413 10618.886719 137.132294 602802.5 138.13559 14272.271484 139.236588 4767.530273 145.060791 78231.132812 145.096802 37104.902344 154.158981 9654.131836 200.575546 4609.022461 210.221436 76266.1875 220.347839 4590.930664 232.989624 4256.041504 251.210678 31523.316406 252.19516 98100.054688 269.188538 18071.867188 269.221954 639875.5625 269.269196 37306.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016348286 PEPMASS=291.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCC(N)C(=O)O INCHI=InChI=1S/C15H28N2O2/c1-12(2)6-4-7-13(3)9-11-17-10-5-8-14(16)15(18)19/h6,9,14,17H,4-5,7-8,10-11,16H2,1-3H3,(H,18,19)/b13-9+ INCHIAUX=JGEUGLGUZJPPMW-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348286 SCANS=5259 51.337799 5526.898926 54.557041 4993.11377 55.526279 5089.992188 59.16901 4418.069824 69.07074 15703.876953 72.800049 6515.535645 74.96373 6239.503906 80.054031 5828.816895 81.070511 96061.820312 85.065437 10914.302734 88.662338 7027.063965 92.04763 7331.09082 92.550117 39857.496094 95.085777 13336.798828 96.601128 5895.174805 98.107246 6732.125 132.065613 15029.334961 133.068878 11520.09668 136.036728 27661.509766 136.060379 8550.767578 136.640884 5813.670898 137.068298 59886.394531 137.132172 11710.179688 138.016983 11360.916016 138.052414 2112339.5 138.074356 8622.904297 140.12442 6877.226074 150.052368 43889.183594 155.042938 20550.017578 155.078903 693327.9375 156.076294 16785.478516 167.078796 20602.494141 176.140732 10243.925781 186.348297 6578.938477 203.317551 6570.745605 228.171616 8731.663086 246.182816 24038.064453 251.893417 5997.116699 258.942535 5622.989258 273.193115 307132.21875 274.177277 719208.0 291.136078 17627.9375 291.203705 3223978.25 291.25531 17134.359375 291.271729 23661.621094 291.289459 11474.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016348287 PEPMASS=269.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_citral (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCN)C(=O)O INCHI=InChI=1S/C15H28N2O2/c1-12(2)6-4-7-13(3)9-11-17-14(15(18)19)8-5-10-16/h6,9,14,17H,4-5,7-8,10-11,16H2,1-3H3,(H,18,19)/b13-9+ INCHIAUX=GLQOGDZWTKFHTB-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348287 SCANS=5260 53.03941 4954.211426 57.070641 15899.480469 66.366249 3697.994873 67.054939 23234.589844 69.067337 3445.3125 69.070587 122130.867188 70.065826 407137.53125 70.071373 6219.583984 71.086403 5836.702637 72.081573 5878.087891 74.024368 14446.061523 79.054764 38216.101562 81.060631 15217.375977 81.070473 2141115.25 82.073837 19892.640625 84.081482 19103.158203 86.096893 6597.996582 87.055847 109554.742188 88.039948 15055.18457 92.550346 11447.620117 92.555428 4650.369141 93.07058 6342.274902 95.085953 475335.90625 95.092148 10566.744141 96.089157 5605.047363 97.076424 14496.621094 99.056107 5582.75293 99.092216 9602.098633 100.076088 28858.509766 109.101387 32591.142578 114.055458 25842.412109 114.102768 32144.296875 115.086769 739241.8125 116.034569 36307.964844 116.054153 10102.634766 116.064323 22176.677734 116.070747 1750724.25 117.066269 8716.086914 127.077003 6266.950195 127.086571 104595.695312 127.355217 4212.654297 128.034088 9515.894531 128.060791 4825.871582 128.070587 273406.65625 132.04715 7454.373535 132.101837 16888.921875 133.052414 10161.878906 133.060699 528357.375 133.097046 812127.4375 133.148224 4618.810547 137.12413 10618.886719 137.132294 602802.5 138.13559 14272.271484 139.236588 4767.530273 145.060791 78231.132812 145.096802 37104.902344 154.158981 9654.131836 200.575546 4609.022461 210.221436 76266.1875 220.347839 4590.930664 232.989624 4256.041504 251.210678 31523.316406 252.19516 98100.054688 269.188538 18071.867188 269.221954 639875.5625 269.269196 37306.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016348288 PEPMASS=291.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCN)C(=O)O INCHI=InChI=1S/C15H28N2O2/c1-12(2)6-4-7-13(3)9-11-17-14(15(18)19)8-5-10-16/h6,9,14,17H,4-5,7-8,10-11,16H2,1-3H3,(H,18,19)/b13-9+ INCHIAUX=GLQOGDZWTKFHTB-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348288 SCANS=5261 51.337799 5526.898926 54.557041 4993.11377 55.526279 5089.992188 59.16901 4418.069824 69.07074 15703.876953 72.800049 6515.535645 74.96373 6239.503906 80.054031 5828.816895 81.070511 96061.820312 85.065437 10914.302734 88.662338 7027.063965 92.04763 7331.09082 92.550117 39857.496094 95.085777 13336.798828 96.601128 5895.174805 98.107246 6732.125 132.065613 15029.334961 133.068878 11520.09668 136.036728 27661.509766 136.060379 8550.767578 136.640884 5813.670898 137.068298 59886.394531 137.132172 11710.179688 138.016983 11360.916016 138.052414 2112339.5 138.074356 8622.904297 140.12442 6877.226074 150.052368 43889.183594 155.042938 20550.017578 155.078903 693327.9375 156.076294 16785.478516 167.078796 20602.494141 176.140732 10243.925781 186.348297 6578.938477 203.317551 6570.745605 228.171616 8731.663086 246.182816 24038.064453 251.893417 5997.116699 258.942535 5622.989258 273.193115 307132.21875 274.177277 719208.0 291.136078 17627.9375 291.203705 3223978.25 291.25531 17134.359375 291.271729 23661.621094 291.289459 11474.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016348289 PEPMASS=302.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27NO2/c1-15(2)8-7-9-16(3)12-13-20-18(19(21)22)14-17-10-5-4-6-11-17/h4-6,8,10-12,18,20H,7,9,13-14H2,1-3H3,(H,21,22)/b16-12+ INCHIAUX=RISVEXCTYVDGEL-FOWTUZBSSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348289 SCANS=5262 56.05051 133314.40625 58.029758 31373.5 59.431019 30959.085938 60.650879 29718.609375 67.054893 45086.964844 69.070679 169450.1875 71.086227 34634.433594 73.011574 34342.863281 74.024277 429999.21875 75.027046 200910.9375 76.426666 31886.925781 81.065536 40245.253906 81.070518 1888942.75 81.075447 53761.734375 82.073891 75248.820312 84.044983 160555.671875 85.048424 53328.488281 86.024208 1556628.0 86.028343 39243.789062 87.055901 108409.398438 88.039879 592072.4375 92.553261 116417.0 94.071953 31836.287109 95.085968 734143.3125 99.055763 58282.277344 100.030197 48628.621094 100.039711 3733254.25 101.071381 56286.0625 102.055267 151727.546875 109.101418 49739.394531 114.055222 89496.257812 116.034554 137284.953125 117.065857 286110.625 118.050034 1791769.75 118.069206 77687.835938 120.065651 68101.242188 120.081177 82774.007812 123.081879 42996.921875 127.050438 38810.496094 128.014771 89544.445312 128.034271 15886966.0 128.053513 88755.953125 128.070496 83219.648438 129.037369 131317.84375 133.060623 362821.875 134.044693 1092155.875 134.064224 141127.890625 137.132385 723193.0625 138.136261 66951.039062 145.060699 3144453.25 145.077438 52866.226562 145.999771 54981.457031 146.013397 111994.640625 146.020462 260080.453125 146.02597 189714.1875 146.044693 44638788.0 146.063766 1618910.75 148.042419 42660.457031 149.026657 349592.65625 166.038986 67002.78125 166.053085 1371512.75 166.063904 29121.460938 166.085724 110388.117188 178.053391 44260.207031 200.091324 38703.859375 210.845276 36513.730469 211.151855 52534.894531 219.972504 38123.347656 224.201004 63989.351562 269.18399 58998.65625 270.168091 2754196.75 302.192657 795187.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016348290 PEPMASS=302.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27NO2/c1-15(2)8-7-9-16(3)12-13-20-18(19(21)22)14-17-10-5-4-6-11-17/h4-6,8,10-12,18,20H,7,9,13-14H2,1-3H3,(H,21,22)/b16-12+ INCHIAUX=RISVEXCTYVDGEL-FOWTUZBSSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348290 SCANS=5263 50.016159 18555.128906 51.023899 40784.765625 53.03952 70407.921875 55.055141 59987.050781 57.070721 204810.0 65.039429 44191.757812 66.04702 34099.421875 67.051369 27482.326172 67.054977 653514.5 67.058006 13560.060547 69.070633 1669559.625 71.049591 21990.927734 71.085938 100493.125 74.024429 19616.238281 77.039398 76547.789062 79.050056 25590.085938 79.054832 1155592.25 79.059486 45117.664062 80.720009 22271.470703 81.049141 63200.589844 81.057701 102032.757812 81.060448 343484.0625 81.062531 189824.40625 81.070488 44430276.0 81.078407 302598.21875 81.080391 301105.96875 81.083443 117388.773438 81.085899 78724.289062 81.088989 55072.433594 81.094116 23386.369141 83.085716 34413.292969 84.081627 27726.732422 88.039543 89947.367188 90.037773 27702.884766 91.054283 120682.25 92.553932 30847.953125 93.070374 226411.515625 95.049568 75855.992188 95.07325 85895.0625 95.076279 38976.539062 95.085968 10117848.0 95.098457 66758.054688 98.096939 101199.320312 99.100143 53020.460938 100.039101 31147.498047 102.037598 581292.0625 102.054863 85414.351562 103.054466 396132.25 105.070236 49117.597656 107.049339 258404.09375 107.086166 91400.960938 109.10144 717365.875 116.107452 100692.101562 117.110802 45207.984375 118.031822 35308.621094 118.049728 37382.074219 118.064453 20738.443359 120.043053 32226.105469 120.058113 59047.980469 120.062859 241493.421875 120.066551 168475.453125 120.080917 33758784.0 120.094833 189889.625 120.098892 215777.5625 120.104118 88990.8125 120.109032 65302.78125 120.114166 46647.789062 127.112 45334.445312 128.034012 147755.5 130.023209 25545.771484 130.032272 283818.78125 130.064987 71229.046875 130.085846 175009.25 131.038773 25387.822266 131.049057 1201909.125 131.059265 29149.619141 132.080719 4197577.0 133.031921 32455.632812 134.062622 23529.486328 135.116989 197065.390625 137.132339 8768656.0 137.153885 55049.625 144.047424 26340.400391 144.101669 232023.96875 145.06102 137044.21875 145.105164 273506.1875 146.044724 280634.71875 146.063782 76651.835938 146.081161 87312.203125 146.107193 184146.359375 147.046387 26811.628906 148.076416 25761.423828 149.059616 1379166.75 150.058319 65149.992188 150.091187 186544.4375 153.127213 106163.539062 160.042542 34446.351562 162.058441 137292.03125 164.073227 17544.783203 166.024536 31384.296875 166.056412 235099.703125 166.062927 91783.804688 166.086105 28017522.0 166.109344 192985.609375 166.115143 203410.890625 166.123459 57856.976562 166.131348 44604.695312 178.086029 1960515.375 190.085205 22543.332031 242.192825 56124.003906 270.150421 28337.414062 270.189209 22272.451172 270.232758 40060.457031 281.371857 20414.101562 302.177216 179080.640625 302.211975 351691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348291 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C15H25NO2/c1-12(2)6-4-7-13(3)9-11-16-10-5-8-14(16)15(17)18/h6,9,14H,4-5,7-8,10-11H2,1-3H3,(H,17,18)/b13-9+ INCHIAUX=HHSGZQQWAXEOHS-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348291 SCANS=5264 54.006302 220934.703125 57.07061 767034.6875 59.168091 250896.171875 62.204948 271532.0625 63.36916 249051.40625 64.772636 258023.46875 67.055038 1637479.375 69.070633 11685376.0 69.076363 277647.125 70.065857 18200502.0 70.069 252799.5 71.086197 278957.75 78.705406 292586.59375 79.054817 2747722.75 81.060532 930265.4375 81.070488 135485712.0 81.080383 1071088.875 91.876846 267453.59375 92.192421 284658.96875 92.553703 648634.375 95.079567 563806.8125 95.085983 29093628.0 95.092247 754753.125 100.075989 1263149.375 109.101433 2077802.75 111.36853 305859.96875 114.055222 1206547.75 116.053581 1040650.8125 116.070778 160690288.0 116.087608 869345.6875 128.070648 13150436.0 137.132339 31575622.0 182.469269 308625.21875 219.827347 293724.9375 249.997543 334034.75 252.195404 38162212.0 262.097137 268945.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016348292 PEPMASS=252.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C15H25NO2/c1-12(2)6-4-7-13(3)9-11-16-10-5-8-14(16)15(17)18/h6,9,14H,4-5,7-8,10-11H2,1-3H3,(H,17,18)/b13-9+ INCHIAUX=HHSGZQQWAXEOHS-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348292 SCANS=5265 55.054909 92919.351562 57.070721 375146.90625 67.054947 777091.9375 69.067757 75240.25 69.070633 3104954.0 70.065872 7963056.5 70.068901 93289.4375 75.936668 108250.3125 79.054817 1208635.125 81.060593 440192.6875 81.070518 61053548.0 81.078423 365811.21875 81.080452 504576.75 81.089401 103947.015625 92.547523 214374.3125 92.553513 341153.09375 93.070198 130917.757812 95.085999 13131176.0 100.076286 664205.375 100.232887 109409.0625 109.101463 978144.625 114.055267 500852.15625 116.048553 188385.484375 116.054161 308030.40625 116.070824 62782556.0 116.087624 307451.84375 116.092583 177600.375 128.060638 146226.265625 128.070648 5657623.0 128.080246 167570.484375 137.121262 215727.28125 137.132385 13499757.0 165.691895 102347.03125 182.490219 109655.617188 252.195419 16054138.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348293 PEPMASS=242.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CO)C(=O)O INCHI=InChI=1S/C13H23NO3/c1-10(2)5-4-6-11(3)7-8-14-12(9-15)13(16)17/h5,7,12,14-15H,4,6,8-9H2,1-3H3,(H,16,17)/b11-7+ INCHIAUX=WHUMIEPUMZACOE-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348293 SCANS=5266 51.18108 7710.035156 57.07074 33731.113281 57.938019 7343.42627 59.358231 8033.791992 60.045212 287773.34375 60.048328 9577.25 67.054977 46730.46875 69.07061 154310.296875 72.045067 34007.515625 73.622124 7906.6875 79.054871 67315.882812 81.070488 3989665.0 81.078506 19269.671875 81.080437 31276.160156 83.085999 16530.808594 84.21608 7442.205566 88.03981 117981.65625 90.055603 77089.609375 93.070343 17760.242188 95.079689 21687.179688 95.085983 829032.0625 95.092194 19430.203125 102.055199 27887.658203 106.050163 2038115.0 109.101372 50978.0625 116.070351 10814.113281 118.050003 561493.6875 118.058487 21795.828125 135.116852 17193.4375 137.132355 984305.875 141.126678 13470.847656 182.190201 21077.820312 194.1884 10393.308594 197.427734 10167.774414 202.988571 9402.519531 214.16272 21785.966797 216.194351 8535.430664 229.059464 9466.625977 242.155594 9738.772461 242.175003 65825.5625 242.21167 71744.875 249.15799 10758.817383 END IONS BEGIN IONS TITLE=CCMSLIB00016348294 PEPMASS=242.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CO)C(=O)O INCHI=InChI=1S/C13H23NO3/c1-10(2)5-4-6-11(3)7-8-14-12(9-15)13(16)17/h5,7,12,14-15H,4,6,8-9H2,1-3H3,(H,16,17)/b11-7+ INCHIAUX=WHUMIEPUMZACOE-YRNVUSSQSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1069 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348294 SCANS=5267 56.050289 11210.193359 56.814571 1557.361816 57.070549 1989.45813 60.0453 11143.014648 69.070709 9623.675781 71.049667 3842.557373 72.04509 3398.534424 74.060806 23762.980469 79.05481 6535.702148 81.033882 2224.717773 81.065689 4585.762695 81.070518 155599.046875 81.074661 2318.963623 81.075493 3827.72998 86.060623 2543.294189 88.039574 6067.946289 90.055412 17621.568359 92.553078 4389.164062 93.070503 12948.694336 95.085991 44459.511719 97.064751 2307.099854 102.055344 208625.1875 102.060913 3376.310547 102.062286 4229.863281 106.04332 4627.963867 106.050179 77070.398438 107.085838 17199.310547 109.101257 6480.204102 111.04409 2874.059326 115.307114 2251.017822 116.07061 3443.650635 118.042053 3487.342285 118.050102 51364.535156 123.116997 3347.270996 135.116699 53562.660156 137.132446 37054.859375 141.127426 2612.658936 151.111572 2590.210938 153.127396 16820.054688 156.101822 7786.778809 173.634018 2370.66748 196.169525 6692.97168 210.148987 13296.630859 224.164032 15488.84082 242.174606 145685.421875 242.210602 11399.97168 242.246445 3682.040771 242.283829 26473.376953 262.14505 1894.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016348295 PEPMASS=256.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H25NO3/c1-10(2)6-5-7-11(3)8-9-15-13(12(4)16)14(17)18/h6,8,12-13,15-16H,5,7,9H2,1-4H3,(H,17,18)/b11-8+ INCHIAUX=VPLRFXVQMZHEEF-DHZHZOJOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348295 SCANS=5268 53.039471 62132.222656 55.05508 434678.0625 55.249489 35806.253906 56.048092 57582.699219 56.050381 390674.375 57.043781 38033.53125 57.070671 346198.78125 61.01149 43589.496094 62.404652 41321.144531 64.042198 51314.742188 64.055717 56156.957031 67.055038 239726.796875 69.070618 3187448.0 69.074493 65561.828125 70.066071 97347.054688 71.086197 82017.625 72.081467 650915.5625 74.056587 82911.6875 74.06076 1685416.5 75.026848 68172.25 79.054764 294652.15625 81.070488 17305744.0 81.618462 47151.800781 82.069 55909.988281 82.073692 383808.96875 83.077377 138076.890625 83.086113 2760283.5 84.081238 496452.03125 86.060638 310921.625 86.096977 2177627.75 88.039787 176148.6875 90.037666 958393.875 92.033417 206066.265625 92.267929 48080.855469 92.553787 99457.265625 95.085983 4012608.75 96.089363 79713.710938 97.101593 755669.1875 98.370422 57779.027344 101.006157 165096.234375 102.037537 4760725.0 102.049141 65536.140625 102.055267 1927072.25 102.091652 433019.09375 104.033783 351385.78125 104.053177 4753847.0 104.070976 162586.75 109.101334 187318.8125 114.037666 62824.355469 116.052856 200505.921875 118.03228 847507.625 118.063103 51871.328125 118.086472 532912.0625 119.089508 105404.523438 120.028061 620161.3125 120.065643 9496144.0 120.089577 65387.039062 123.116829 53178.378906 130.021988 70886.851562 130.032074 2378649.5 130.04213 53646.894531 130.076706 89975.78125 130.086243 1358575.875 132.027695 177853.828125 132.0578 48976.960938 132.065414 2006474.625 137.132324 4367396.0 138.13588 128409.078125 139.139328 84678.804688 154.158279 79637.242188 156.174896 59599.234375 172.114914 148519.5 182.189682 98193.195312 194.190002 390886.28125 208.206177 91523.304688 209.208176 55497.324219 210.221451 12424392.0 211.150497 177666.265625 228.177765 20477996.0 228.224121 144949.484375 233.114761 55894.089844 238.160889 247152.25 256.116028 88319.953125 256.172455 15303790.0 256.226776 17882674.0 256.247314 148577.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016348296 PEPMASS=256.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H25NO3/c1-10(2)6-5-7-11(3)8-9-15-13(12(4)16)14(17)18/h6,8,12-13,15-16H,5,7,9H2,1-4H3,(H,17,18)/b11-8+ INCHIAUX=VPLRFXVQMZHEEF-DHZHZOJOSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348296 SCANS=5269 51.44241 60457.542969 56.050331 490164.5 57.070709 169770.8125 58.00935 77843.984375 66.670181 82486.710938 67.054947 482488.3125 69.070587 1112215.0 74.060722 3864214.5 74.405151 81094.265625 79.054871 687453.0 81.070488 35514540.0 81.07811 65300.753906 81.080513 332917.28125 86.060623 1104666.75 88.039719 619545.25 92.549553 361800.75 95.079643 193908.0625 95.085983 7374981.5 95.092247 198344.75 102.055298 4153732.5 104.070877 622789.4375 109.10157 475833.375 114.054413 92253.265625 120.065643 24118142.0 121.965858 77770.203125 132.065475 8778348.0 137.132324 10941903.0 151.977676 96821.515625 228.176666 134745.3125 256.168304 107936.96875 256.190704 1436865.0 256.225311 193578.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016348297 PEPMASS=341.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H28N2O2/c1-15(2)7-6-8-16(3)11-12-22-20(21(24)25)13-17-14-23-19-10-5-4-9-18(17)19/h4-5,7,9-11,14,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b16-11+ INCHIAUX=JOZJEFKMMTUKHL-LFIBNONCSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348297 SCANS=5270 57.070599 260956.8125 61.84874 89134.578125 67.054932 478458.53125 69.07061 1991576.625 71.086433 100785.890625 78.549858 85485.59375 79.054871 1024506.5 81.060493 234614.921875 81.070488 33745372.0 88.039757 105880.515625 92.551323 356625.25 93.07048 168308.0625 95.079643 175934.3125 95.085991 7837845.5 99.998322 118039.070312 109.101501 591608.875 118.065041 756395.875 123.116524 132588.34375 130.065094 4374883.0 130.074905 212997.125 132.080811 1819222.5 135.116806 169167.75 137.132339 8109739.0 141.12677 184237.546875 142.064819 188311.21875 142.086075 98419.492188 143.072556 467846.0 144.044159 145942.609375 144.069077 189546.046875 144.080658 7332107.5 144.09227 245150.375 146.059891 14551060.0 154.064957 261372.984375 156.080017 227780.515625 158.059753 140637.578125 158.095551 145875.421875 159.091476 2087363.875 160.07547 366501.46875 168.079865 114632.640625 170.06012 948955.5 171.091354 285882.9375 180.080933 134126.171875 182.060486 96977.953125 182.096512 259973.3125 183.104202 113368.59375 188.034653 519862.3125 188.070389 77769024.0 188.098206 615500.125 188.105148 564664.0625 188.115372 198587.875 189.852982 100429.039062 194.095825 133097.875 196.111771 242418.40625 200.070374 1941581.75 202.086365 823039.9375 205.096924 16898254.0 208.111282 160990.65625 214.085098 93530.21875 217.096786 2604007.0 227.090576 93771.585938 242.116837 698013.25 252.172913 177012.140625 256.132843 373713.84375 264.172821 217636.4375 268.131256 121820.226562 278.191376 136584.328125 306.183594 143535.890625 324.195404 5248928.5 341.221893 977172.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348298 PEPMASS=341.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H28N2O2/c1-15(2)7-6-8-16(3)11-12-22-20(21(24)25)13-17-14-23-19-10-5-4-9-18(17)19/h4-5,7,9-11,14,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b16-11+ INCHIAUX=JOZJEFKMMTUKHL-LFIBNONCSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348298 SCANS=5271 51.533791 147202.546875 53.03923 201109.46875 56.408741 189867.328125 56.486629 185806.28125 57.070782 402802.96875 60.102459 172671.421875 67.055023 781551.0 67.394127 209708.328125 69.070686 3269629.5 73.985573 224364.921875 79.05484 1660951.75 81.05764 234760.203125 81.070534 64782992.0 92.549751 962361.9375 95.086029 15007155.0 95.092339 388663.875 95.095016 307179.46875 107.685432 226583.640625 109.101288 1044419.375 118.065079 1117767.875 123.11692 326805.65625 130.065125 7355979.0 132.080856 2749022.75 137.132401 17393800.0 143.073166 513244.8125 144.069016 317549.9375 144.080704 11242463.0 144.092392 360103.46875 144.20256 209937.375 146.059937 20920632.0 154.064728 460990.84375 156.080521 302435.53125 159.091599 3662728.75 160.075577 633140.9375 168.079468 231935.8125 170.059738 1108594.875 171.091385 402756.21875 174.053467 299579.8125 182.096649 447093.5625 188.024918 385908.0625 188.035294 1052097.625 188.042358 830350.4375 188.070465 157808240.0 188.098511 1068242.5 188.105316 1263973.375 196.111694 576699.375 200.07045 3028491.25 202.086243 1705039.375 205.097 39374724.0 217.096832 5382523.0 242.117065 1448002.25 252.174255 419502.84375 256.132538 735421.0625 264.173187 296002.0625 278.190948 311411.9375 324.195374 12524370.0 341.221893 3379032.0 354.299774 243548.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016348299 PEPMASS=363.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_citral (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H28N2O2/c1-15(2)7-6-8-16(3)11-12-22-20(21(24)25)13-17-14-23-19-10-5-4-9-18(17)19/h4-5,7,9-11,14,20,22-23H,6,8,12-13H2,1-3H3,(H,24,25)/b16-11+ INCHIAUX=JOZJEFKMMTUKHL-LFIBNONCSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348299 SCANS=5272 69.070747 2505.748291 72.081329 3223.973877 72.490448 2164.163574 81.070457 29729.574219 85.623672 3051.0 88.039803 4346.289062 91.21804 2268.53125 91.946899 2166.750488 92.550629 7544.619141 95.085907 9628.56543 95.65448 2274.87793 96.006073 56145.96875 105.858063 2498.686523 115.59491 2702.070557 133.092957 2446.938232 133.247833 3160.78125 137.132141 9357.300781 181.073654 9461.041992 182.057556 67910.015625 188.140915 31279.113281 206.151413 10145.527344 207.104446 2696.128906 208.205811 4608.662598 210.052322 93739.101562 210.072144 5588.558105 210.221634 14324.610352 227.078842 301186.78125 232.130508 199611.234375 232.154694 4247.457031 318.182251 3103.63916 324.228668 3237.76123 363.203766 507401.125 363.267883 20360.636719 363.299988 1993.706543 END IONS BEGIN IONS TITLE=CCMSLIB00016348300 PEPMASS=318.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H27NO3/c1-14(2)5-4-6-15(3)11-12-20-18(19(22)23)13-16-7-9-17(21)10-8-16/h5,7-11,18,20-21H,4,6,12-13H2,1-3H3,(H,22,23)/b15-11+ INCHIAUX=YUWBIFCRQVIMHI-RVDMUPIBSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348300 SCANS=5273 50.594769 172127.65625 55.30954 185575.75 57.070728 699182.1875 59.098831 196102.03125 67.055069 1633032.5 69.070602 4180870.25 77.039757 271604.78125 79.054871 2759966.25 81.060593 693798.8125 81.070518 95371304.0 88.039909 504190.40625 91.054657 399276.625 92.551163 1211301.875 93.070152 257230.0625 95.049767 586696.5 95.086014 22777306.0 109.101532 1416546.25 111.62394 202664.453125 119.049362 3540033.5 120.768967 207447.078125 123.034752 354834.875 123.044113 8219506.0 123.053307 214234.640625 136.075623 45349864.0 136.274979 202149.4375 137.121368 445422.3125 137.13237 20742946.0 145.547058 231859.46875 147.043961 7766595.5 147.05571 331173.03125 148.075562 11515946.0 148.087723 354538.53125 162.058319 474359.0625 165.054504 67588440.0 165.083191 369808.5 182.081039 71110552.0 182.114304 345208.84375 182.798904 229912.515625 194.080994 6216229.5 220.790161 248709.203125 281.452759 259744.109375 302.348022 228012.25 318.205475 1340821.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348301 PEPMASS=340.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_citral (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H27NO3/c1-14(2)5-4-6-15(3)11-12-20-18(19(22)23)13-16-7-9-17(21)10-8-16/h5,7-11,18,20-21H,4,6,12-13H2,1-3H3,(H,22,23)/b15-11+ INCHIAUX=YUWBIFCRQVIMHI-RVDMUPIBSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348301 SCANS=5274 51.01495 2074.539307 69.070747 12113.959961 75.176964 1964.608887 81.066368 3865.892334 81.070534 53107.871094 83.08606 2664.627197 85.045486 2766.747314 92.548218 2918.857422 92.553528 7274.260254 95.060547 6582.353027 95.086121 16159.170898 109.039848 2731.735596 109.101479 2717.808105 122.070969 5296.586426 124.087044 40704.226562 126.066017 4211.832031 135.116837 5577.104492 137.132309 8260.990234 138.102402 8336.615234 139.106125 5942.261719 139.91713 2322.311768 147.754013 2248.775879 149.292038 2368.87793 158.057526 18155.037109 159.041748 7418.742676 166.086426 3224.719971 168.076431 28215.875 172.072937 10354.503906 172.107971 3006.47168 175.097076 24705.277344 176.067719 5892.360352 176.140503 3207.924561 182.092133 3168.047852 187.036148 3254.424805 188.069199 3513.018066 192.076584 4238.964844 195.174088 4012.373291 195.190475 4842.396484 197.114746 4689.68457 202.047089 3974.902832 204.062988 844297.0 204.124954 4522.639648 216.063049 17302.345703 276.248199 2972.584717 294.183594 3840.723877 308.195923 8372.373047 322.177704 4502.152832 322.253845 4336.400391 323.183167 6683.936035 340.103302 6154.839844 340.187836 1143450.125 340.220337 31975.449219 340.322144 4376.541504 340.392578 11554.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016348302 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C15H27NO2/c1-11(2)7-6-8-13(5)9-10-16-14(12(3)4)15(17)18/h7,9,12,14,16H,6,8,10H2,1-5H3,(H,17,18)/b13-9+ INCHIAUX=HYGABPIVVXZHJT-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348302 SCANS=5275 55.055241 85642.140625 56.050388 55045.058594 56.20372 17835.904297 57.07074 115802.4375 62.910671 18848.720703 62.953541 18781.708984 63.49659 18765.080078 63.551899 49074.019531 67.055229 107568.164062 67.058022 19595.486328 69.067673 15633.700195 69.070618 569837.625 70.065887 300010.125 71.086273 24074.697266 72.08152 345950.65625 79.054916 158854.8125 79.578194 24644.388672 81.057762 29708.714844 81.070488 8809505.0 81.080368 65933.90625 82.073692 43514.742188 83.086113 413667.09375 84.081383 898620.75 84.085327 19172.162109 90.031891 43080.425781 90.037689 1193724.875 90.043556 25212.757812 92.548882 66279.476562 92.555161 44693.417969 95.079674 46659.433594 95.08596 1819327.0 95.092163 47613.835938 97.1017 94940.851562 100.076309 84146.78125 102.037537 1543302.625 102.091812 31618.632812 109.101707 111019.515625 116.070763 682434.0 117.074287 57159.230469 118.032303 2707315.5 118.074654 41669.703125 118.076897 34721.90625 118.086357 938902.9375 118.094833 27530.351562 128.070633 1012796.625 128.080338 40039.632812 130.032104 793613.0 130.086441 151691.125 137.132355 3184993.75 142.086304 49378.648438 208.205734 5174082.0 234.536591 22637.316406 254.155823 147525.84375 254.166504 87915.515625 254.21106 19523280.0 254.253723 108236.0625 254.266403 129372.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016348303 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C15H27NO2/c1-11(2)7-6-8-13(5)9-10-16-14(12(3)4)15(17)18/h7,9,12,14,16H,6,8,10H2,1-5H3,(H,17,18)/b13-9+ INCHIAUX=HYGABPIVVXZHJT-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348303 SCANS=5276 54.589981 436171.90625 55.052971 445406.46875 55.055199 1259963.875 55.993401 419455.40625 57.070518 1352160.625 57.856758 439199.15625 63.551701 862163.25 69.070587 9064990.0 70.019737 409032.78125 70.065826 6562680.5 72.04985 391456.53125 72.081512 7995262.0 72.858841 421461.65625 79.054291 799284.5 79.563042 477803.1875 81.063347 632297.5 81.070503 41228352.0 81.074593 439562.4375 81.075592 747619.9375 83.086082 9541342.0 84.076347 575251.0 84.081398 19163492.0 92.550682 1368549.375 95.080421 683293.125 95.08596 7336642.5 97.101562 2756188.25 98.708672 502488.75 100.076027 3030852.0 109.101227 595792.6875 116.062866 726873.5625 116.070709 12192351.0 118.077591 572105.125 118.086403 19802802.0 128.070633 23620944.0 128.077789 437992.53125 128.080246 642727.8125 130.085983 2489290.5 137.122284 952226.9375 137.132294 11120563.0 142.086014 896319.125 161.951538 570171.375 198.148239 564569.0625 208.205734 123485896.0 254.14119 628248.5 254.155411 2929468.25 254.211075 470766112.0 254.253891 2245164.25 254.26683 2971830.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348304 PEPMASS=276.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_citral (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C15H27NO2/c1-11(2)7-6-8-13(5)9-10-16-14(12(3)4)15(17)18/h7,9,12,14,16H,6,8,10H2,1-5H3,(H,17,18)/b13-9+ INCHIAUX=HYGABPIVVXZHJT-UKTHLTGXSA-N PUBMED=citral_Amine_batch1_P1_D7.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348304 SCANS=5277 58.148571 1920.125 69.047173 3043.185791 69.070824 2278.866211 81.07058 20918.322266 92.553543 11778.862305 95.085854 8217.233398 109.388496 2189.333252 133.484238 2687.864014 137.132858 2830.014648 140.03743 100041.914062 140.067612 11905.298828 152.038239 3495.1521 190.08107 2298.350098 208.205368 22614.736328 230.187363 16621.667969 248.171906 2324.885742 248.198166 93295.078125 254.430328 2487.301025 276.130005 12821.06543 276.142822 7012.342285 276.192993 1900287.75 276.243103 10501.439453 276.257202 14960.719727 276.271271 8862.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016348305 PEPMASS=392.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C19H29N5O4/c1-11(2)5-4-6-12(3)8-20-19-22-17-16(18(27)23-19)21-10-24(17)15-7-13(26)14(9-25)28-15/h5,10,12-15,25-26H,4,6-9H2,1-3H3,(H2,20,22,23,27)/t12?,13-,14+,15+/m0/s1 INCHIAUX=FGFFBKLNTIYQOX-FGDMXMHKSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348305 SCANS=5278 55.055199 16851.621094 57.034451 3830.334717 57.070679 11778.932617 60.340561 4087.836426 67.054993 5548.06543 69.043983 28488.828125 69.070618 290362.34375 69.073738 7806.307617 71.049751 17330.404297 73.028954 12471.356445 75.554039 3746.143066 81.033798 6155.47168 81.070412 6109.723633 83.086067 106180.984375 86.073387 5916.596191 86.096863 13294.707031 88.709732 3828.233887 92.550522 5043.165039 95.086166 4579.953125 97.101761 4234.503418 99.038483 5651.585449 99.044357 41967.15625 99.092018 7057.465332 103.038948 5037.880371 104.039711 3637.344482 106.065933 4277.968262 110.035873 10224.737305 115.111717 21890.429688 117.054764 137312.359375 122.060173 40637.765625 122.068497 6301.353027 123.067787 17159.441406 123.116829 5926.449707 124.075432 4701.688477 125.132233 7524.942383 128.044464 6085.040527 134.060471 7938.305664 134.098007 10293.584961 135.029251 29091.396484 136.075516 191223.671875 145.100937 5470.405273 146.060516 8375.992188 148.076004 15210.220703 148.111465 7309.716309 148.674072 4948.328613 150.09166 17583.482422 150.729294 4209.186035 151.049896 13355.019531 152.031235 11598.893555 152.056503 1781170.125 153.040421 74389.640625 160.075653 12264.674805 162.09285 11770.835938 163.098038 10280.681641 164.056412 853084.625 164.086945 5804.077637 165.128845 4605.063477 166.61409 4520.953613 169.380875 4124.289062 174.091003 13673.081055 174.127502 124991.8125 178.072159 11728.62207 181.125092 12218.614258 192.087753 16470.912109 198.221771 12144.107422 204.138733 30643.208984 206.102859 8604.980469 207.161041 5148.299805 216.082458 5725.04248 217.145447 5654.000488 219.148529 73791.007812 220.118927 59491.273438 220.170105 6715.875977 229.131714 6459.515625 230.154236 41223.160156 232.170166 12229.84668 233.177139 6136.972656 234.184814 27961.294922 235.193344 10263.25293 236.197998 6456.306641 238.121964 5770.086914 244.169357 50096.347656 246.185272 37915.667969 249.171204 6891.02832 250.179733 16726.371094 258.170197 5313.05127 259.153809 24065.78125 260.186615 21270.794922 262.179688 95753.460938 265.203156 408755.90625 266.210846 4811.695312 269.143524 8800.867188 276.06488 12431.219727 276.118469 79086.921875 276.132111 69946.476562 276.181458 12981426.0 276.23053 59779.007812 276.244629 80606.890625 276.313934 11484.141602 281.198181 15848.418945 288.173767 6264.231934 314.221069 12179.676758 328.263672 21681.097656 349.193359 15289.814453 360.287598 50475.320312 374.251099 8356.908203 374.303741 40829.742188 374.337616 5667.556641 392.200867 54532.078125 392.255371 79970.007812 392.314423 221921.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016348306 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H23NO3/c1-11(2)6-4-7-12(3)10-17-15-13(16(19)20)8-5-9-14(15)18/h5-6,8-9,12,17-18H,4,7,10H2,1-3H3,(H,19,20) INCHIAUX=PDRQDCGAVWYEBA-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348306 SCANS=5279 55.05505 279865.59375 57.07069 642648.0625 62.516109 45956.6875 67.055023 202321.6875 69.070587 9554437.0 70.521317 45467.980469 78.813057 46987.582031 79.150948 47005.078125 81.07045 390383.3125 83.086098 2515101.0 92.552856 135897.0625 95.086067 82686.195312 103.635483 56384.148438 110.060379 138701.21875 122.060226 91085.53125 123.116798 1060809.0 125.132393 1040827.375 136.039139 19091034.0 137.059448 99532.3125 138.054779 1101963.0 148.038544 162386.40625 151.075607 61210.710938 154.049606 10451374.0 160.075653 75525.679688 176.07045 177862.390625 183.803696 51985.492188 200.106216 103064.726562 202.122025 58709.804688 227.130112 80826.765625 229.821854 74780.28125 232.169174 98342.09375 236.92746 62035.613281 242.153503 198810.15625 246.184357 230768.890625 260.164062 1229556.25 278.174652 8651477.0 278.208618 624671.125 278.246704 471991.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016348307 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H23NO3/c1-11(2)6-4-7-12(3)10-17-15-13(16(19)20)8-5-9-14(15)18/h5-6,8-9,12,17-18H,4,7,10H2,1-3H3,(H,19,20) INCHIAUX=PDRQDCGAVWYEBA-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348307 SCANS=5280 50.637341 79812.203125 52.224541 80097.023438 53.03986 100952.21875 55.055099 583907.0625 57.07074 1265436.375 67.05484 593610.8125 69.070602 23584928.0 69.078423 160245.171875 71.425323 100843.710938 75.541023 88214.226562 76.144478 99301.710938 78.582047 91521.734375 80.050102 224077.296875 81.070374 1034776.75 83.08609 6372976.5 91.44059 95051.625 92.549873 214828.265625 92.554512 136172.203125 94.756332 116675.078125 95.086082 140292.34375 108.04493 157502.390625 110.060303 325043.25 112.65416 98013.59375 122.060516 215532.15625 123.116898 2505666.25 124.075768 126965.570312 125.132423 2494671.75 136.039154 44945668.0 136.060806 318814.28125 137.045654 231587.640625 137.05983 372398.78125 138.054779 2677175.25 148.03923 423010.21875 150.055588 224383.9375 151.075378 356207.34375 154.02359 151386.984375 154.049637 28375388.0 165.090515 150758.09375 166.04985 180974.21875 168.065582 146515.4375 176.07048 453988.59375 186.091476 198429.109375 190.087128 199746.75 194.153687 200291.1875 200.107162 206042.609375 202.122421 192944.375 232.169403 121316.507812 233.178177 154394.40625 242.153214 534427.8125 246.184082 469728.0 260.163818 2943111.25 261.171417 271787.4375 278.174683 23354866.0 278.208435 2114614.75 278.247009 1854166.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348308 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H23NO3/c1-11(2)6-4-7-12(3)10-17-15-13(16(19)20)8-5-9-14(15)18/h5-6,8-9,12,17-18H,4,7,10H2,1-3H3,(H,19,20) INCHIAUX=PDRQDCGAVWYEBA-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348308 SCANS=5281 55.05508 22735.875 57.070621 46482.808594 63.424629 5904.286133 67.054893 21887.355469 69.070602 659449.0 69.073669 9750.542969 81.070396 72571.492188 83.050003 12840.978516 83.081268 12227.537109 83.086067 182577.8125 83.091057 9685.538086 83.710121 5165.441895 85.065308 5794.087402 86.309219 6117.719727 93.159653 5425.3125 95.085991 14439.480469 101.042267 17985.15625 109.054253 6722.193359 109.101807 7458.721191 110.060318 20949.3125 110.073021 6142.211426 111.044327 30242.0625 116.070381 7526.387207 117.036743 7653.537598 122.060059 46453.601562 123.067574 11078.1875 123.116837 261968.0625 124.075737 163096.46875 125.132591 69992.875 125.454659 6250.675781 131.052383 39458.972656 136.039154 1237307.125 136.061432 55374.15625 136.075165 19947.826172 137.059799 10405.189453 138.054749 73886.320312 148.03862 14451.65918 148.060547 6817.411133 148.07724 9304.262695 150.054749 73131.140625 150.091019 54161.566406 154.049637 716915.5625 155.14241 9641.30957 156.101807 8559.208008 160.078827 888911.625 162.094391 96637.273438 166.049576 11840.553711 168.065216 63752.257812 174.058334 6545.338867 174.091202 17291.144531 176.07103 7513.619629 176.106781 29895.681641 177.114136 7166.928711 190.12262 11403.425781 194.152893 29766.007812 200.107544 8451.460938 202.122299 133559.34375 204.104538 26882.845703 204.136688 7360.939453 217.144669 6165.931152 217.93251 6506.95166 218.153915 13349.28125 219.118988 6863.726562 220.13327 10520.40918 232.169281 11720.959961 242.153793 32865.566406 242.174088 7720.881836 246.184998 738784.6875 246.212143 11464.975586 260.164551 159805.46875 260.194763 18324.275391 261.125946 9322.547852 276.979706 6390.491211 278.109833 40640.945312 278.174347 774386.4375 278.210144 440031.9375 278.246552 168656.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016348309 PEPMASS=392.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H29N5O4/c1-11(2)5-4-6-12(3)7-20-17-14-18(22-9-21-17)24(10-23-14)19-16(27)15(26)13(8-25)28-19/h5,9-10,12-13,15-16,19,25-27H,4,6-8H2,1-3H3,(H,20,21,22)/t12?,13-,15-,16-,19-/m1/s1 INCHIAUX=TYZOXYZHVHHJRU-XTMLTMLVSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348309 SCANS=5282 55.055199 16851.621094 57.034451 3830.334717 57.070679 11778.932617 60.340561 4087.836426 67.054993 5548.06543 69.043983 28488.828125 69.070618 290362.34375 69.073738 7806.307617 71.049751 17330.404297 73.028954 12471.356445 75.554039 3746.143066 81.033798 6155.47168 81.070412 6109.723633 83.086067 106180.984375 86.073387 5916.596191 86.096863 13294.707031 88.709732 3828.233887 92.550522 5043.165039 95.086166 4579.953125 97.101761 4234.503418 99.038483 5651.585449 99.044357 41967.15625 99.092018 7057.465332 103.038948 5037.880371 104.039711 3637.344482 106.065933 4277.968262 110.035873 10224.737305 115.111717 21890.429688 117.054764 137312.359375 122.060173 40637.765625 122.068497 6301.353027 123.067787 17159.441406 123.116829 5926.449707 124.075432 4701.688477 125.132233 7524.942383 128.044464 6085.040527 134.060471 7938.305664 134.098007 10293.584961 135.029251 29091.396484 136.075516 191223.671875 145.100937 5470.405273 146.060516 8375.992188 148.076004 15210.220703 148.111465 7309.716309 148.674072 4948.328613 150.09166 17583.482422 150.729294 4209.186035 151.049896 13355.019531 152.031235 11598.893555 152.056503 1781170.125 153.040421 74389.640625 160.075653 12264.674805 162.09285 11770.835938 163.098038 10280.681641 164.056412 853084.625 164.086945 5804.077637 165.128845 4605.063477 166.61409 4520.953613 169.380875 4124.289062 174.091003 13673.081055 174.127502 124991.8125 178.072159 11728.62207 181.125092 12218.614258 192.087753 16470.912109 198.221771 12144.107422 204.138733 30643.208984 206.102859 8604.980469 207.161041 5148.299805 216.082458 5725.04248 217.145447 5654.000488 219.148529 73791.007812 220.118927 59491.273438 220.170105 6715.875977 229.131714 6459.515625 230.154236 41223.160156 232.170166 12229.84668 233.177139 6136.972656 234.184814 27961.294922 235.193344 10263.25293 236.197998 6456.306641 238.121964 5770.086914 244.169357 50096.347656 246.185272 37915.667969 249.171204 6891.02832 250.179733 16726.371094 258.170197 5313.05127 259.153809 24065.78125 260.186615 21270.794922 262.179688 95753.460938 265.203156 408755.90625 266.210846 4811.695312 269.143524 8800.867188 276.06488 12431.219727 276.118469 79086.921875 276.132111 69946.476562 276.181458 12981426.0 276.23053 59779.007812 276.244629 80606.890625 276.313934 11484.141602 281.198181 15848.418945 288.173767 6264.231934 314.221069 12179.676758 328.263672 21681.097656 349.193359 15289.814453 360.287598 50475.320312 374.251099 8356.908203 374.303741 40829.742188 374.337616 5667.556641 392.200867 54532.078125 392.255371 79970.007812 392.314423 221921.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016348310 PEPMASS=490.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H35N3O5S/c1-14(2)7-6-8-15(3)13-26-18(16-9-11-17(29)12-10-16)21(30)27-19-22(31)28-20(24(32)33)25(4,5)34-23(19)28/h7,9-12,15,18-20,23,26,29H,6,8,13H2,1-5H3,(H,27,30)(H,32,33)/t15?,18?,19-,20+,23-/m1/s1 INCHIAUX=YOURWCIMHUBQMV-GOZAEMQXSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348310 SCANS=5283 54.47068 75008.703125 54.47279 4977.967773 54.491482 8758.644531 55.05508 15225.402344 57.070751 77310.273438 57.31955 6023.164551 58.99625 5891.220703 65.334641 6719.914062 67.055077 20680.015625 69.070587 742121.1875 69.073357 17103.146484 70.065849 148148.28125 70.074188 7789.023438 71.049728 11563.697266 79.054718 8632.749023 81.070557 34442.972656 83.081261 14057.614258 83.08609 267676.34375 83.091072 13410.313477 84.081551 8637.893555 86.006027 35311.671875 86.097069 17396.484375 91.054787 11680.446289 92.549248 7983.133301 94.065407 13377.359375 95.086189 8236.956055 96.045013 45056.253906 96.050041 7813.706543 97.890556 7335.776855 98.06041 8271.073242 98.547852 6708.087891 99.04451 11498.275391 106.06543 74461.882812 107.049561 30549.179688 109.101921 8439.387695 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8679.822266 152.142593 12760.524414 153.036743 9026.323242 155.080673 8856.758789 156.174774 60539.992188 157.178268 13565.101562 158.153275 14111.649414 160.042389 340310.6875 161.070862 10052.293945 162.054703 153758.21875 163.020752 49849.214844 165.036789 21170.148438 165.065704 353275.375 165.07988 17993.851562 166.031998 19563.898438 167.081406 50153.511719 169.042023 15227.625 174.054993 95398.132812 174.091049 13173.90625 174.127731 13582.693359 178.031769 67818.578125 180.047455 422651.9375 180.060364 7595.666992 181.043167 12351.630859 183.060501 13614.463867 183.076126 49042.773438 185.091873 29269.990234 187.053085 17896.109375 189.06604 12790.993164 190.032257 9785.935547 190.04953 131055.9375 191.015884 20691.607422 192.047638 30147.148438 193.060822 184658.546875 194.026474 21963.332031 194.042831 12491.922852 197.036819 8888.011719 199.052795 8185.627441 201.066422 8356.963867 202.089462 51130.5 206.026733 75796.226562 208.042343 914864.1875 209.037216 23214.451172 211.054062 26364.589844 211.070938 457877.65625 214.158646 9322.557617 215.048157 46568.890625 216.101624 64103.148438 221.037827 8954.075195 222.045486 38183.304688 222.159607 16772.173828 223.163239 19826.34375 227.047928 31977.21875 228.032333 9327.810547 228.173874 50304.492188 230.189957 546205.375 232.169174 15492.80957 234.021606 198321.0625 234.183884 9815.229492 237.033112 11866.667969 238.15477 12033.344727 244.205276 130300.734375 245.208496 46198.804688 246.184845 940649.875 246.209198 33704.320312 247.090485 8273.423828 249.103912 10298.286133 252.032959 17139.869141 255.042236 50888.351562 259.07019 20721.998047 260.074493 11398.901367 269.141602 16326.862305 275.084778 103907.007812 277.099731 53757.195312 293.094727 9337.03125 299.101013 10247.332031 303.077423 65458.898438 305.094391 91838.78125 321.089874 187146.390625 331.075073 21508.947266 349.084351 271713.78125 360.288269 90416.25 458.398865 22484.785156 472.225403 83543.84375 490.15979 17590.716797 490.235809 1527462.25 490.423401 168584.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016348311 PEPMASS=490.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H35N3O5S/c1-14(2)7-6-8-15(3)13-26-18(16-9-11-17(29)12-10-16)21(30)27-19-22(31)28-20(24(32)33)25(4,5)34-23(19)28/h7,9-12,15,18-20,23,26,29H,6,8,13H2,1-5H3,(H,27,30)(H,32,33)/t15?,18?,19-,20+,23-/m1/s1 INCHIAUX=YOURWCIMHUBQMV-GOZAEMQXSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348311 SCANS=5284 52.56255 8954.414062 54.470638 96563.515625 55.046028 11132.041992 55.055111 14371.775391 57.068211 13330.504883 57.070641 91132.476562 60.033909 9372.272461 67.054939 31913.476562 69.066757 22021.162109 69.070587 772674.75 69.073509 9098.511719 69.0746 16747.064453 70.065811 136092.59375 81.070374 34334.074219 81.344948 12001.665039 82.065491 16182.439453 83.08606 270442.6875 84.081238 12578.09375 86.006416 34681.433594 86.503532 10489.263672 92.549767 33865.84375 92.554993 15873.686523 95.08593 15137.826172 96.044807 41199.503906 99.044273 19425.490234 106.065651 27394.158203 107.049622 30099.875 110.060173 19801.857422 113.984734 21286.716797 114.001007 3971376.25 114.036774 76752.96875 114.054947 40224.429688 116.070961 36160.367188 122.060143 136616.15625 123.116837 141155.328125 125.132477 294017.75 128.052505 16431.410156 128.070816 32511.673828 134.036514 34403.5625 134.059906 372048.90625 136.075699 34932.847656 137.005402 166022.578125 137.070404 74679.164062 137.079529 12571.818359 139.021011 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31792.105469 222.112564 44104.488281 227.048096 25059.292969 228.17485 84359.429688 230.189987 229177.578125 232.169388 16893.701172 234.021591 231004.453125 238.2164 21467.453125 246.165909 15831.726562 246.18483 970954.0625 252.031693 27446.029297 255.04361 64640.089844 269.142731 46209.160156 275.083588 114626.90625 277.099426 70821.296875 303.078156 59275.164062 305.095184 108063.25 321.089905 218603.390625 331.074493 30263.148438 349.084442 332621.625 360.289429 64907.484375 416.163849 21190.591797 458.399475 17555.976562 472.226288 97046.0625 490.236237 1840220.5 490.423279 121930.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016348312 PEPMASS=490.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H35N3O5S/c1-14(2)7-6-8-15(3)13-26-18(16-9-11-17(29)12-10-16)21(30)27-19-22(31)28-20(24(32)33)25(4,5)34-23(19)28/h7,9-12,15,18-20,23,26,29H,6,8,13H2,1-5H3,(H,27,30)(H,32,33)/t15?,18?,19-,20+,23-/m1/s1 INCHIAUX=YOURWCIMHUBQMV-GOZAEMQXSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348312 SCANS=5285 50.671139 11687.836914 54.470638 145365.6875 55.05513 20979.300781 56.380779 12532.131836 57.07074 84227.054688 57.072819 11995.517578 58.995781 13436.891602 64.263359 12681.046875 67.054977 18186.916016 68.014397 17042.867188 68.703468 17058.703125 69.066727 25141.115234 69.07061 1009055.6875 69.073692 19466.789062 69.076263 20161.982422 70.029266 16013.910156 70.065857 217723.703125 71.050003 14736.49707 81.045464 22656.193359 81.07048 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234.021576 322499.375 246.18486 1425378.5 246.211182 38163.410156 247.068344 18196.248047 247.090668 23353.861328 249.105515 22267.777344 252.033081 20951.123047 255.042542 110745.265625 268.226349 152595.453125 269.082855 26864.900391 269.142609 3552481.0 269.228699 163654.984375 275.084076 149717.09375 276.070099 19579.390625 277.100983 95615.460938 303.077301 110859.890625 305.095276 175490.625 321.089966 249682.9375 349.084503 525904.8125 349.128296 21569.349609 360.287842 86504.640625 458.399078 37544.410156 472.226074 39994.828125 490.236115 2867883.5 490.422668 162172.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016348313 PEPMASS=472.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H30N5O7P/c1-11(2)5-4-6-12(3)7-20-17-14-18(22-9-21-17)24(10-23-14)19-16(26)15(25)13(31-19)8-30-32(27,28)29/h5,9-10,12-13,15-16,19,25-26H,4,6-8H2,1-3H3,(H,20,21,22)(H2,27,28,29)/t12?,13-,15-,16-,19-/m1/s1 INCHIAUX=USHSRXDDTSDMST-XTMLTMLVSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348313 SCANS=5286 52.463261 6751.012207 52.465931 62267.828125 54.346489 3148.116455 56.90641 3086.510498 61.561878 3043.90918 63.832569 3292.811279 65.045227 21248.794922 67.60865 3160.561768 69.070549 43837.53125 70.38723 2900.982666 71.982773 8241.250977 83.085983 14795.397461 87.977402 5739.227539 90.977043 7516.756836 92.551491 11920.37207 97.022812 6915.582031 97.028732 91939.25 106.614883 3406.594238 119.035744 5203.825684 120.043983 7831.75 135.053772 7177.161133 136.061569 598600.0625 148.061401 97203.757812 149.07019 9372.078125 156.01442 4560.672363 158.963531 6494.294434 162.077774 4304.460938 172.008804 5756.171875 176.093063 9075.813477 204.123993 9393.957031 212.056366 9342.336914 213.052826 39123.1875 214.055206 27175.695312 231.296097 4079.941406 232.168579 5663.799805 234.184906 4738.20752 235.036621 6208.655762 260.080627 8744.59375 260.11264 22837.304688 260.12912 57850.886719 260.142059 51536.398438 260.186432 8938782.0 260.232208 44009.457031 260.24408 60309.488281 260.260712 20241.923828 260.292511 3557.884033 260.30722 8289.424805 302.197906 10598.808594 342.277496 38352.105469 356.208252 5207.360352 374.217133 34962.058594 392.225616 7272.450684 440.385834 10125.929688 472.055786 5792.86084 472.194702 1143429.625 472.337952 10425.994141 472.412354 42236.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016348314 PEPMASS=494.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H30N5O7P/c1-11(2)5-4-6-12(3)7-20-17-14-18(22-9-21-17)24(10-23-14)19-16(26)15(25)13(31-19)8-30-32(27,28)29/h5,9-10,12-13,15-16,19,25-26H,4,6-8H2,1-3H3,(H,20,21,22)(H2,27,28,29)/t12?,13-,15-,16-,19-/m1/s1 INCHIAUX=USHSRXDDTSDMST-XTMLTMLVSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348314 SCANS=5287 51.892052 2832.040771 53.11412 2698.124512 53.652191 2704.059326 54.908321 53866.488281 58.883301 3282.597412 69.07058 5739.721191 70.541008 3746.179688 71.200272 3671.826416 71.392128 3145.943359 75.460426 3464.834229 86.096909 42995.792969 90.710899 4346.213379 90.977089 301842.28125 90.982063 4102.450684 90.985397 5236.656738 92.548218 6608.658691 92.553833 11657.576172 96.664757 3187.189697 97.028862 31277.603516 104.991722 4040.777344 107.607018 3991.234375 119.010429 338126.09375 119.016983 4754.904785 119.019287 8619.523438 120.966164 435951.125 120.973572 7917.929199 136.061447 48549.722656 138.976242 8194.878906 139.059891 3299.912598 148.061249 7508.817871 158.963821 428445.40625 158.974274 5605.379883 159.967422 5022.200684 160.042572 20505.158203 161.992371 4075.332764 168.030609 3654.193359 172.979752 5150.509277 174.038757 5933.428223 174.058075 3777.708008 174.127777 6760.262207 174.976303 5006.932617 175.984451 13887.135742 178.06189 3175.8125 189.068771 26260.849609 190.122314 39007.011719 194.739975 3506.125977 198.036789 5966.377441 213.052414 16140.801758 216.986221 21634.25 218.189789 6426.330566 226.12384 4155.044922 226.297043 3604.447998 226.950989 502629.125 227.95401 9630.636719 234.997269 366760.59375 235.035583 9081.443359 250.094437 4148.708008 253.007523 13467.662109 253.47522 3481.59082 260.186401 603663.0 276.024261 4570.662598 282.104156 16755.648438 282.168274 2289144.75 282.219849 10947.580078 282.233002 14555.261719 295.05542 6097.361328 300.179993 9374.34668 303.02182 5722.534668 306.08078 13755.573242 317.036743 4373.365723 323.10556 34755.433594 323.193787 17912.121094 349.083771 20728.160156 356.205353 8132.048828 362.135223 7536.63623 374.217773 648149.8125 392.229523 40548.390625 396.199402 12310.948242 414.209656 25805.220703 448.086792 6019.837891 494.176788 1005564.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348315 PEPMASS=474.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H35N3O4S/c1-15(2)10-9-11-16(3)14-26-18(17-12-7-6-8-13-17)21(29)27-19-22(30)28-20(24(31)32)25(4,5)33-23(19)28/h6-8,10,12-13,16,18-20,23,26H,9,11,14H2,1-5H3,(H,27,29)(H,31,32)/t16?,18-,19-,20+,23-/m1/s1 INCHIAUX=PAPVVFZLARIBAC-JGSOXDTBSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348315 SCANS=5288 52.68927 5702.299316 52.69062 20093.882812 52.693401 181653.234375 52.714352 31236.259766 55.055229 16475.947266 57.07056 27281.494141 57.5467 11062.648438 63.369961 4432.147949 65.917763 5311.220703 67.055023 8647.413086 69.070587 369965.28125 69.073624 7668.437988 69.074432 12693.369141 70.065727 40999.25 70.912064 5578.083008 74.006767 5604.726562 79.054817 9628.855469 81.070557 46118.042969 83.049843 37627.554688 83.08609 147449.265625 84.081329 6464.275391 91.05468 81523.539062 92.553421 32112.984375 95.086021 23176.845703 96.044548 8712.985352 97.10157 8766.263672 98.096786 10341.366211 99.856468 6509.217285 105.070251 11501.93457 106.065399 970249.1875 109.101357 27950.482422 111.044319 229259.234375 114.001053 172070.421875 114.037514 31208.580078 114.055054 11306.058594 115.11245 6391.108887 117.069946 11566.25293 118.065239 140179.859375 118.558022 7132.465332 120.072311 12477.027344 120.080887 247097.9375 121.010658 27804.177734 122.060089 45121.855469 122.174294 5665.338379 123.116913 128925.320312 123.125793 6160.456055 125.132362 49960.78125 126.037918 6740.569336 126.127548 19362.917969 128.05246 9236.935547 128.070496 13344.396484 129.06955 5457.104004 131.085526 26966.832031 132.080353 7787.561523 136.07547 18025.324219 137.070862 28657.431641 137.132477 7819.574707 140.143082 16938.265625 141.422577 6934.569824 142.031525 7178.062012 142.158936 771883.0625 143.086121 14044.730469 145.075516 9065.404297 145.100861 24828.798828 146.059769 59611.953125 146.097 7967.54834 147.026016 18443.496094 148.079041 8170.381836 148.111877 9904.364258 150.036896 9563.72168 150.093124 12306.989258 157.10083 21906.59375 160.04245 248249.921875 162.037277 18273.414062 164.052567 189683.21875 165.065643 77893.515625 174.054779 707967.5 174.127411 91680.078125 187.053726 16653.658203 188.143219 11432.925781 189.068924 11060.051758 190.031998 11382.543945 192.047501 448188.84375 193.060837 38614.773438 196.372574 7348.364746 197.038422 7452.112305 200.106735 10729.407227 206.051071 15364.889648 211.071152 71249.5 212.10643 7136.655273 216.083649 6753.333496 218.026733 26473.927734 220.168518 8573.208984 222.160507 8240.668945 222.18541 10854.238281 223.162704 9472.46875 230.115845 10376.647461 230.129105 17318.917969 230.142563 51503.949219 230.152451 57939.835938 230.190018 7448085.0 230.22821 24217.589844 230.237946 51113.453125 232.16954 57199.699219 234.184433 29627.25 236.036636 13866.174805 244.166077 6356.714355 244.207672 11858.068359 246.183685 19749.035156 258.186035 14287.430664 259.08905 39918.875 261.105194 12048.621094 274.215668 12579.678711 275.213715 8558.755859 287.083649 12336.797852 287.21167 8147.28418 289.100433 15180.851562 298.179016 11797.945312 305.094666 35662.132812 315.204071 15630.398438 330.277161 8028.182617 333.089111 21246.298828 343.282562 11872.029297 344.294067 751055.8125 350.116608 32108.892578 357.149475 7031.974121 364.131531 118970.382812 442.403168 167453.234375 456.162109 8375.142578 466.39978 7682.394531 474.241364 3490017.75 474.428802 607146.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016348316 PEPMASS=474.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H35N3O4S/c1-15(2)10-9-11-16(3)14-26-18(17-12-7-6-8-13-17)21(29)27-19-22(30)28-20(24(31)32)25(4,5)33-23(19)28/h6-8,10,12-13,16,18-20,23,26H,9,11,14H2,1-5H3,(H,27,29)(H,31,32)/t16?,18-,19-,20+,23-/m1/s1 INCHIAUX=PAPVVFZLARIBAC-JGSOXDTBSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348316 SCANS=5289 50.661621 67323.203125 52.690639 314954.59375 52.693409 2728566.25 55.055248 207026.078125 57.070641 395041.78125 57.54641 268690.65625 57.549019 89257.335938 57.713428 83026.5 67.055061 154555.59375 68.013786 73610.328125 69.070587 5091120.5 69.074471 127471.070312 70.065742 544647.0625 70.602226 89171.835938 74.006592 153812.21875 79.054848 113496.515625 79.95755 103262.992188 81.070396 386201.0625 83.086052 1532217.375 84.081108 93444.5625 85.061569 74578.859375 86.096626 93378.085938 91.054771 1103357.625 92.548767 185361.703125 92.55484 132351.40625 95.085953 151406.765625 98.060318 109273.734375 98.096817 257099.71875 100.453827 74944.367188 106.065392 13909823.0 109.101318 254657.640625 110.059776 103748.921875 112.05114 104812.617188 114.000999 2517156.25 114.037064 466924.4375 114.054947 181135.34375 117.070107 178143.0 118.065224 2408473.0 120.072433 92820.796875 120.080963 1594459.5 121.010834 303166.21875 122.059853 112425.070312 123.116814 1778517.0 125.132584 798167.5 126.127762 268805.09375 128.052826 166193.890625 128.070572 145233.109375 129.469711 90075.132812 130.063904 108448.078125 131.08548 257624.484375 132.080765 250740.109375 132.723618 80363.953125 137.070908 328937.375 140.143326 220308.265625 142.158905 11633792.0 143.085297 287253.625 145.101105 242496.65625 146.059616 930332.625 146.097137 93315.804688 147.026276 288670.90625 150.03627 121995.46875 157.101105 334685.0625 160.028702 83418.210938 160.031967 62601.152344 160.042435 3766211.25 160.05603 121266.867188 162.03685 220965.71875 164.052628 2848612.75 165.065338 1114970.0 165.257141 110184.492188 166.032181 92093.664062 167.081619 118614.125 173.630432 90383.578125 174.054733 10175156.0 174.127426 1672563.375 178.032593 96995.351562 183.076096 122397.257812 187.05336 214089.5625 188.142563 164207.625 190.032181 215477.859375 192.032791 102612.71875 192.047485 6607957.0 193.060913 556604.375 206.050476 145174.625 211.070694 1147498.5 215.049683 98921.382812 218.026886 338614.59375 222.159958 1296301.0 223.162704 1016384.0 230.115814 171043.234375 230.1297 241353.546875 230.142532 883519.6875 230.152359 849113.3125 230.190002 110042552.0 230.228256 421322.53125 230.2379 689489.3125 230.25177 213753.84375 238.216431 255865.984375 239.218826 196093.296875 254.283691 280735.84375 258.186096 192619.75 259.0896 547594.9375 261.105255 219381.421875 275.213531 122494.492188 287.083923 177410.421875 287.211548 159046.90625 289.099854 209905.75 298.179565 182570.25 305.094269 600606.5 315.206299 333916.65625 333.089355 224056.015625 344.292755 508964.1875 350.114838 548504.4375 474.241272 51475100.0 474.427826 701786.75 475.238739 144875.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348317 PEPMASS=248.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCC(C)CCC=C(C)C)cc1 INCHI=InChI=1S/C16H25NO/c1-13(2)6-5-7-14(3)12-17-15-8-10-16(18-4)11-9-15/h6,8-11,14,17H,5,7,12H2,1-4H3 INCHIAUX=MCBIMEXURPMJMN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348317 SCANS=5290 50.865349 50522.128906 53.03952 73570.054688 55.055061 819002.75 56.168701 55597.242188 57.070709 1580622.75 62.04924 171530.453125 67.054993 269368.46875 69.070602 27442486.0 69.078407 233039.84375 73.15036 58963.480469 79.070427 75049.867188 81.070396 125055.09375 83.082207 128862.945312 83.086082 8316099.0 92.551712 411328.03125 97.101631 309928.15625 106.065262 110516.398438 107.049538 130322.4375 109.044662 120413.390625 109.04612 54886.277344 109.052391 3301919.5 110.060257 529069.375 122.060066 1703611.25 123.067993 934705.8125 124.035843 77988.398438 124.051537 156629.6875 124.057167 448951.03125 124.060837 453842.4375 124.075729 63138712.0 124.090897 249008.296875 124.094597 383645.78125 124.10006 171965.53125 124.110802 124763.65625 125.125298 62568.789062 125.132462 2878894.75 128.290024 70849.4375 136.07547 834548.4375 137.083511 108551.539062 147.518921 72615.460938 150.091385 348227.625 162.090683 99243.296875 182.7771 68308.59375 192.137787 111312.101562 230.155563 97589.234375 233.169495 137234.59375 248.146667 360622.15625 248.157837 296394.1875 248.200531 69472832.0 248.254456 466546.875 248.299576 90827.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016348318 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C18H29N3O5/c1-11(2)5-4-6-12(3)9-19-14-7-8-21(18(25)20-14)17-16(24)15(23)13(10-22)26-17/h5,7-8,12-13,15-17,22-24H,4,6,9-10H2,1-3H3,(H,19,20,25)/t12?,13-,15-,16-,17-/m1/s1 INCHIAUX=JMVDJRXEQPEHSO-UJYGPIMOSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348318 SCANS=5291 50.193241 2366.681641 50.886452 2474.538086 55.526741 2457.088867 56.20583 2525.059082 58.088638 3208.457031 59.061218 73970.101562 69.070312 3373.598145 72.283752 2822.847656 77.539749 4998.763184 92.552994 18608.171875 93.070236 4041.178955 95.085701 4436.410156 99.080681 4676.166016 99.271881 2944.210449 105.069641 3386.720215 109.101303 10601.553711 116.106934 18382.341797 121.101318 39353.777344 122.071411 19329.810547 123.116989 5448.961914 123.302422 3017.830811 124.086807 18092.888672 126.066254 8400.201172 136.039185 34563.371094 139.11145 20023.173828 140.081604 3727.353516 146.78891 3102.193604 148.039032 16280.053711 150.093979 12967.495117 152.03392 5688.768555 153.112701 8590.000977 154.049652 18706.634766 156.058517 5358.899902 160.042831 3504.52002 160.076309 3444.33667 162.054443 3823.935547 162.111511 7154.300293 164.033875 8290.397461 166.049591 9412.6875 174.055847 4068.93335 174.890121 2896.055908 176.070419 10970.423828 177.915482 3092.831787 180.065186 5399.148438 180.136963 2897.784668 182.409836 3053.001709 186.053009 3546.677246 188.070435 59395.171875 188.082825 2032.868652 192.067032 2795.809814 194.080917 8005.505371 200.07019 6687.932617 206.080902 184683.09375 206.100601 6931.413574 214.085785 31490.416016 214.12175 9320.702148 228.101883 4483.78418 228.13768 8258.063477 230.152985 5510.347656 231.089005 2829.282959 234.1129 3321.822266 238.123032 4043.04541 238.169022 9099.624023 240.116379 11883.071289 246.112076 13961.033203 246.148895 6398.283691 250.178802 3864.043945 254.130524 6679.405762 256.105652 4406.935547 256.13269 85171.757812 264.158905 10621.785156 271.158203 162906.6875 272.128418 3754.437012 272.1604 3647.220947 274.143219 862949.1875 281.160858 7830.164062 282.170044 12186.680664 289.046173 3101.090088 292.085571 10471.460938 292.153656 1239150.25 292.221619 9380.276367 310.069733 4468.483398 310.089752 14231.706055 310.164215 2057019.875 310.222107 6546.980957 310.239044 12631.12207 310.261719 4417.848633 336.252441 37002.972656 350.231537 6025.164062 350.284119 4962.805176 368.201141 3154.858643 368.242096 77927.117188 368.286774 50127.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016348319 PEPMASS=488.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C19H30N5O8P/c1-10(2)5-4-6-11(3)7-20-19-22-16-13(17(27)23-19)21-9-24(16)18-15(26)14(25)12(32-18)8-31-33(28,29)30/h5,9,11-12,14-15,18,25-26H,4,6-8H2,1-3H3,(H2,28,29,30)(H2,20,22,23,27)/t11?,12-,14-,15-,18-/m1/s1 INCHIAUX=MODCWVPAYAWZBE-JJPFLPBXSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348319 SCANS=5292 51.600571 2059.532471 53.35656 3020.399658 54.45647 2433.706055 61.85918 2882.13501 65.688492 2493.378418 69.044823 4925.177246 69.070633 28937.785156 70.399712 2497.396973 74.613136 2508.895752 83.085999 9832.390625 86.85955 2692.355713 92.551308 5296.639648 97.028816 22852.818359 135.030319 6455.847168 136.075546 36064.089844 152.056534 182915.78125 152.066101 3480.593994 153.040314 8581.800781 164.056381 104370.203125 191.972809 3421.887207 219.435287 3314.466797 220.117844 7094.3125 258.170959 9668.916992 259.153839 4670.723633 276.118317 10552.713867 276.181427 1762523.875 358.272797 3987.090088 358.310791 4615.985352 488.192139 16285.291992 488.254333 4177.555664 488.40094 7708.047363 END IONS BEGIN IONS TITLE=CCMSLIB00016348320 PEPMASS=510.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C19H30N5O8P/c1-10(2)5-4-6-11(3)7-20-19-22-16-13(17(27)23-19)21-9-24(16)18-15(26)14(25)12(32-18)8-31-33(28,29)30/h5,9,11-12,14-15,18,25-26H,4,6-8H2,1-3H3,(H2,28,29,30)(H2,20,22,23,27)/t11?,12-,14-,15-,18-/m1/s1 INCHIAUX=MODCWVPAYAWZBE-JJPFLPBXSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:1877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348320 SCANS=5293 51.33437 2216.796631 56.685379 14106.053711 62.62355 2218.561279 73.593948 2382.493164 74.53978 2675.23584 77.131989 2941.949219 80.381538 2429.62793 82.511047 2599.62085 92.551521 11296.487305 119.002747 4871.619141 119.010437 64872.597656 120.966209 84470.671875 141.175201 3063.425049 152.056152 4750.381348 192.155624 2696.255859 215.81218 3223.739746 216.987228 3300.995605 234.997177 39231.355469 253.007401 3201.72876 276.182068 22891.123047 298.093933 6397.685547 298.163269 919541.375 405.354614 3269.988525 430.204468 17712.472656 492.15976 5045.891113 510.171906 243879.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016348321 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C19H29N5O5/c1-10(2)5-4-6-11(3)7-20-19-22-16-13(17(28)23-19)21-9-24(16)18-15(27)14(26)12(8-25)29-18/h5,9,11-12,14-15,18,25-27H,4,6-8H2,1-3H3,(H2,20,22,23,28)/t11?,12-,14-,15-,18-/m1/s1 INCHIAUX=VHCPTCTXXATHMN-JJPFLPBXSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348321 SCANS=5294 55.055248 5494.657715 58.065811 4538.612793 59.061272 37037.488281 60.078629 8740.103516 60.081619 255393.0 62.87664 3842.49292 65.165329 3687.831055 67.054848 4044.744141 69.067177 7368.060547 69.070663 87841.007812 69.074432 4719.330078 70.065872 44237.664062 75.031403 4203.994629 76.076363 31883.273438 79.622368 4519.436523 81.070847 3779.400635 83.086166 28904.439453 85.90612 3895.595703 86.006577 7347.78125 86.097099 13243.646484 91.054626 15828.767578 96.044579 8636.904297 106.065491 9963.729492 107.049507 4744.545898 109.792488 4144.564453 110.060448 5212.063477 111.116783 10702.444336 113.035011 4127.734863 114.001022 883719.875 114.037117 21561.494141 114.055023 12635.666992 115.112137 8513.739258 116.070473 9525.999023 118.065376 8674.146484 120.044144 6670.017578 120.080948 32536.625 122.060051 33698.902344 123.116837 14429.335938 126.066383 13119.051758 128.070633 9548.899414 134.036728 4301.846191 134.059952 158327.8125 134.959564 4303.604492 135.03154 5038.393066 135.067749 6256.556641 136.075562 102859.523438 137.005539 36184.546875 137.070786 14983.816406 139.020889 10632.655273 139.086823 6111.779785 142.049881 11524.431641 146.060089 12153.272461 146.09642 30748.283203 148.040039 4107.765137 148.075592 5285.383789 148.111816 20035.175781 150.057693 6377.637695 150.091217 1614891.75 152.056503 380055.71875 153.040176 13311.030273 160.030396 3092.51709 160.042496 118963.65625 162.054413 34525.296875 162.09285 9564.098633 163.021088 13279.173828 164.056549 194644.09375 164.069672 10001.524414 164.09549 14791.351562 164.106796 704525.375 165.035919 4950.07373 165.065552 74985.289062 165.094315 4456.060547 167.081299 9279.908203 174.055466 38994.652344 174.091858 11754.208008 174.127792 21682.253906 176.106812 7422.341797 178.031647 29286.242188 180.047562 92474.992188 180.065323 17382.203125 183.076492 8558.18457 185.091766 6099.435059 187.153534 5557.076172 189.068985 20717.380859 190.049591 63908.316406 192.047028 29051.453125 193.060486 40550.414062 194.026825 5665.297363 200.164902 8641.208008 201.167023 6430.54541 202.170013 8494.379883 206.02684 17622.490234 208.026642 4533.404785 208.042404 299608.71875 211.053818 7118.993652 211.070953 124625.453125 215.048492 12226.789062 216.102234 13920.825195 218.103409 16766.011719 219.150116 5834.897949 220.118927 13710.595703 222.045883 8083.527344 227.047775 9056.329102 233.177658 18409.828125 234.021423 64877.386719 234.184799 17642.314453 235.118973 4182.256348 246.184845 183831.03125 247.090088 5013.431152 248.200974 32557.638672 250.180023 4513.764648 255.04277 6236.316406 257.211029 11473.234375 259.1539 4935.583984 265.174622 6621.334961 265.202972 105255.570312 265.229889 6639.286621 266.174957 5139.824219 266.211731 7874.296387 274.165466 39719.03125 275.083008 22715.238281 275.222198 5901.198242 276.102142 6623.603516 276.119141 21786.658203 276.181488 3317177.25 277.100128 14964.439453 278.174622 25359.556641 278.210205 12859.861328 292.176483 17748.644531 303.080383 13713.475586 305.095825 28348.449219 321.088745 43680.941406 344.293549 11815.842773 349.084747 113473.765625 360.319214 5190.868164 365.254364 23410.195312 376.27832 5200.253418 376.319946 57736.894531 408.10199 9870.632812 408.118073 8931.598633 408.158112 449872.375 408.196716 21489.875 408.259369 61086.074219 408.34671 1478512.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348322 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C19H29N5O5/c1-10(2)5-4-6-11(3)7-20-19-22-16-13(17(28)23-19)21-9-24(16)18-15(27)14(26)12(8-25)29-18/h5,9,11-12,14-15,18,25-27H,4,6-8H2,1-3H3,(H2,20,22,23,28)/t11?,12-,14-,15-,18-/m1/s1 INCHIAUX=VHCPTCTXXATHMN-JJPFLPBXSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch4_P4_C6.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348322 SCANS=5295 55.054859 36310.945312 68.828056 8727.431641 69.07061 383203.75 83.086143 137613.3125 86.073097 8982.384766 92.026443 10561.813477 92.551933 11866.540039 102.084518 15634.757812 111.11692 94644.859375 115.111641 54992.707031 116.106781 17063.326172 120.044052 21741.265625 122.059959 21408.386719 123.067757 27911.695312 123.11676 12307.046875 134.059814 11420.631836 135.067566 38369.269531 136.038895 19387.015625 136.075485 754639.8125 136.090836 14170.443359 143.143173 16489.583984 143.175156 10688.356445 148.039337 59386.492188 148.075989 18185.503906 150.037781 14171.461914 150.065781 72703.164062 150.071106 53403.824219 150.091202 12729038.0 150.100372 236472.890625 150.11055 84401.375 150.116043 91747.671875 150.123459 31386.609375 150.137619 16658.380859 151.094513 12796.984375 152.056503 375157.4375 162.090988 79490.757812 162.126816 14217.790039 164.056427 155246.734375 166.04982 34769.570312 174.090988 16857.064453 174.127426 87852.039062 175.098679 11776.680664 176.106277 74418.601562 180.065262 325735.71875 180.101944 10480.666992 186.093384 8704.349609 189.114731 9839.685547 218.153839 14600.297852 220.119858 13134.816406 230.153366 16115.635742 232.168182 18792.056641 233.176971 158289.15625 234.184662 123455.242188 235.192917 28293.152344 238.440109 12708.583008 242.28537 10727.287109 246.146164 30253.738281 246.184769 1471134.625 246.898727 10419.253906 248.163895 59250.78125 248.200333 212101.3125 250.179962 39732.878906 258.274475 11486.28418 262.216827 16483.708984 264.159668 17230.226562 265.203186 790215.8125 266.175629 50247.378906 266.210602 63930.3125 276.181458 3187909.0 276.242645 15565.78418 278.142792 13811.800781 278.174622 512976.71875 278.209717 83525.226562 291.121674 10859.253906 304.255402 17187.107422 332.33075 15146.671875 344.294098 83888.929688 370.667542 10247.462891 376.281799 57783.324219 376.321747 394420.9375 377.195709 17758.25 408.106903 13394.273438 408.199768 55862.285156 408.231049 90700.1875 408.347229 10708596.0 408.436462 67281.328125 408.458282 78951.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016348323 PEPMASS=216.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccccc1 INCHI=InChI=1S/C9H14NO3P/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,11,12,13) INCHIAUX=AMYDLNLHFSFJQO-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348323 SCANS=5296 54.018768 27652.146484 55.149601 11932.55957 65.039383 27285.330078 69.533073 11768.064453 71.98275 45206.742188 79.825089 15009.203125 85.018944 47396.347656 86.015312 41695.753906 90.046944 20606.988281 90.976913 12354.986328 91.032402 13190.063477 91.039642 13382.019531 91.054741 10297538.0 91.063927 69215.96875 91.066544 57298.917969 91.080147 15723.072266 92.548683 13843.155273 92.553841 21040.056641 94.407654 11773.870117 97.005783 17877.394531 120.081139 17267.091797 122.034782 12102.78125 124.015823 500673.53125 124.086853 16637.490234 134.096268 207016.09375 138.031601 16499.453125 198.067413 18062.548828 216.023071 19336.308594 216.035217 42839.0 216.078186 8029005.5 216.11145 44178.277344 216.120071 33792.597656 216.148468 447618.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016348324 PEPMASS=216.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccccc1 INCHI=InChI=1S/C9H14NO3P/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,11,12,13) INCHIAUX=AMYDLNLHFSFJQO-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348324 SCANS=5297 60.448639 1833.549438 61.431999 1583.864014 81.034088 2236.756348 84.308998 1714.45813 91.054749 449934.65625 91.066544 3191.006592 92.551743 5212.802246 95.060806 6419.549805 108.329041 1830.22583 122.096863 4167.263184 124.015968 17602.429688 124.086937 13514.338867 134.096375 127918.648438 134.111908 2266.845459 134.768051 1889.89978 142.242203 2075.07666 170.189926 3093.564209 173.10759 2352.719238 181.122437 3067.864258 184.205566 2710.351074 185.107483 4035.538818 198.077438 2858.845703 198.219711 2426.263428 216.078278 320630.53125 216.100647 4747.18457 216.126511 4531.725586 216.149231 278643.15625 216.193054 12149.967773 216.232025 9017.737305 END IONS BEGIN IONS TITLE=CCMSLIB00016348325 PEPMASS=238.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccccc1 INCHI=InChI=1S/C9H14NO3P/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,11,12,13) INCHIAUX=AMYDLNLHFSFJQO-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348325 SCANS=5298 54.134109 8568.508789 59.51429 11756.548828 60.00555 10889.839844 63.530651 9822.478516 65.595673 9873.273438 70.665176 12716.024414 70.854469 9207.755859 83.636482 10998.216797 91.054733 229296.140625 92.55407 40684.847656 102.309769 11673.90332 110.696861 10417.387695 112.160179 10230.310547 122.243423 11266.727539 130.003265 58961.082031 130.085831 26260.621094 130.986877 95243.65625 137.038773 11520.706055 140.047928 10870.401367 166.652832 11518.499023 176.034531 25554.724609 179.114487 10719.399414 185.251495 10637.640625 192.018372 125305.859375 210.028839 275734.25 220.027206 29294.523438 220.049484 1681550.75 238.060059 4781595.5 238.144348 105627.953125 253.397598 10738.958984 256.070709 37655.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016348326 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H15NO2/c17-15(18)14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2,(H,17,18) INCHIAUX=LCRCODPYSHSWAR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348326 SCANS=5299 54.960529 15840.203125 58.082829 19980.425781 60.53281 18691.306641 65.039124 30766.974609 65.603073 16527.876953 71.974457 16802.457031 74.024323 31700.146484 76.552879 19257.310547 79.055222 16798.123047 91.042709 79737.703125 91.054672 12659477.0 91.066521 74036.804688 92.552841 64272.929688 104.049423 33533.992188 106.065308 220900.71875 107.049271 68685.601562 108.080887 141078.0 115.05426 94363.742188 117.91391 22782.462891 118.065132 20644.886719 119.049088 35132.050781 120.080887 53699.433594 123.043633 57282.695312 132.080765 20758.582031 134.095993 39254.601562 135.043823 280519.71875 135.09938 59788.238281 137.059601 55853.792969 146.059753 74390.679688 147.04393 88983.101562 150.055008 97997.5625 151.062546 515105.34375 164.070435 171207.15625 165.070801 22047.855469 167.070816 29859.712891 167.074356 19812.818359 167.085205 915240.0625 179.069458 32058.548828 179.085175 604799.625 179.100342 37628.753906 181.100784 34275.261719 196.111816 571994.5 197.095596 173113.84375 199.074081 19697.496094 207.065582 16726.519531 207.080109 625665.875 210.065933 23622.574219 211.074326 33168.183594 213.090622 141850.046875 225.067688 38312.691406 225.0905 1763665.875 236.658813 16493.873047 242.117004 6935365.0 242.169815 62493.621094 251.601761 19240.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016348327 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H15NO2/c17-15(18)14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2,(H,17,18) INCHIAUX=LCRCODPYSHSWAR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348327 SCANS=5300 51.023998 55223.71875 53.638031 28694.701172 57.00433 27421.136719 59.63707 27426.242188 65.039383 109500.523438 69.572197 28147.509766 74.024422 131618.09375 79.05481 36064.746094 82.014267 30857.796875 90.047287 34161.792969 91.03257 55939.078125 91.039833 68124.476562 91.042763 213887.53125 91.054771 32722854.0 91.064018 138113.265625 91.066689 205278.15625 91.08033 41130.558594 92.058144 65247.222656 92.548332 73625.429688 92.554024 116254.898438 98.92157 38506.222656 104.05024 75010.546875 106.065407 320067.0625 107.049477 129278.539062 108.081009 300288.875 116.810013 32632.306641 119.049492 66395.09375 120.080856 160373.296875 130.013947 41841.410156 134.096375 90601.726562 135.044052 683036.0625 135.100143 49336.851562 147.044662 41253.164062 150.054703 276212.78125 151.062744 65349.523438 167.070496 38058.539062 167.074905 35271.410156 167.085342 2106827.25 167.099915 64819.988281 179.085388 1120244.375 179.097549 27505.076172 181.100647 60359.0 188.078949 32967.308594 196.093796 62325.039062 196.111954 1536398.5 197.096268 363826.65625 202.133743 72226.304688 203.137222 639422.4375 204.591064 37129.652344 207.080383 45831.308594 215.154175 348828.3125 225.090744 473633.75 239.126022 37449.398438 242.117249 7851945.5 242.281265 30350.455078 262.214172 36899.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016348328 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H15NO2/c17-15(18)14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10,14,16H,11H2,(H,17,18) INCHIAUX=LCRCODPYSHSWAR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348328 SCANS=5301 50.016201 23619.359375 51.02393 38863.453125 60.115219 20773.523438 60.339359 19705.164062 63.023548 21606.326172 65.03936 109255.929688 74.024368 90883.515625 79.054787 54955.785156 86.316261 22809.673828 89.039177 31329.646484 91.043007 225870.859375 91.045471 212766.765625 91.054764 33774052.0 91.063972 139619.1875 91.066811 220859.25 91.076813 42367.476562 92.058212 38413.6875 92.549294 78522.546875 92.555382 47580.789062 104.04995 85269.460938 105.069649 40504.285156 106.065422 473334.5625 107.049377 179505.71875 108.081131 335663.84375 114.445236 26215.730469 119.049316 66309.875 120.08107 54728.339844 121.064758 143507.359375 122.096786 40326.816406 134.09639 148092.046875 135.043976 691846.625 135.099762 147813.828125 146.941467 24644.152344 147.044373 46233.417969 150.05484 287510.25 151.062714 101948.625 161.826508 23731.525391 166.077225 35373.550781 167.085373 2339030.25 179.085403 1056171.25 181.101318 80693.96875 196.093674 57610.550781 196.112015 1415656.625 197.095871 363099.125 203.13678 149753.5625 207.080139 34997.585938 215.154556 82543.953125 225.090637 435380.15625 242.067184 37528.671875 242.117203 7710802.5 242.148651 20726.828125 242.157059 86615.460938 242.169968 61277.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016348329 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccccc1 INCHI=InChI=1S/C16H16N2O5/c19-15-7-6-12(9-14(15)18(22)23)8-13(16(20)21)17-10-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2,(H,20,21)/t13-/m0/s1 INCHIAUX=APWMRWUSELEIIF-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348329 SCANS=5302 65.039291 4329.966797 84.081444 3816.175293 88.051086 6243.914551 91.031326 2734.748779 91.054733 1839832.875 91.066704 11710.837891 91.069656 3760.191406 92.058289 3044.20752 92.548248 4918.11377 92.554329 7586.234863 144.112259 2865.371582 181.060379 6426.103516 225.051804 2726.894043 230.083908 16097.09375 238.720184 2830.858643 244.946396 2220.031982 271.106995 8257.901367 276.045349 7428.679688 279.180542 22313.914062 288.186646 15140.313477 290.18399 14645.879883 317.112579 148839.921875 317.141602 4251.151367 END IONS BEGIN IONS TITLE=CCMSLIB00016348330 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccccc1 INCHI=InChI=1S/C16H16N2O5/c19-15-7-6-12(9-14(15)18(22)23)8-13(16(20)21)17-10-11-4-2-1-3-5-11/h1-7,9,13,17,19H,8,10H2,(H,20,21)/t13-/m0/s1 INCHIAUX=APWMRWUSELEIIF-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348330 SCANS=5303 51.02388 17214.828125 52.408989 9399.577148 60.857811 14226.995117 63.02354 13043.772461 65.03936 60060.300781 71.087448 11297.011719 75.393593 13728.27832 80.841583 13132.026367 90.04657 20271.314453 91.032509 26537.056641 91.036507 24765.917969 91.042877 143695.015625 91.054749 21675238.0 91.064003 92856.75 91.066681 120588.820312 91.080231 27991.615234 92.058083 57920.335938 92.553047 17914.365234 117.492271 17751.890625 132.080627 14104.824219 181.060791 58136.304688 182.104416 44831.292969 197.095947 40004.539062 206.041946 15718.572266 216.093277 15944.094727 225.051193 20810.619141 271.107239 105964.039062 317.112488 1560178.875 END IONS BEGIN IONS TITLE=CCMSLIB00016348331 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O/c1-21-16-7-8-18-17(11-16)15(13-20-18)9-10-19-12-14-5-3-2-4-6-14/h2-8,11,13,19-20H,9-10,12H2,1H3 INCHIAUX=FQRAHCLOFRBKKA-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348331 SCANS=5304 53.086121 30135.251953 59.366348 28374.933594 59.416679 31254.410156 72.791023 35041.636719 76.355957 33410.414062 77.039703 36893.515625 91.046318 48207.585938 91.054764 2994399.25 92.55024 156562.375 117.069702 77601.085938 120.080948 6091442.0 120.712433 35488.433594 122.856194 28915.617188 130.065201 128983.5625 131.072891 161431.84375 132.065659 90131.109375 142.065094 101261.695312 143.072968 371154.03125 144.080734 126393.179688 146.096283 92932.59375 147.067551 103112.890625 147.079681 47389.589844 148.075562 647746.9375 159.067734 1346621.625 160.075897 91792.179688 161.082947 58396.160156 162.04184 65139.902344 162.055038 909180.4375 162.091171 9507258.0 173.083603 49227.617188 174.091217 54613024.0 174.122513 355251.15625 174.13176 137535.40625 174.1577 67629.796875 176.070419 144872.796875 186.091782 48458.722656 249.11496 64684.847656 264.137634 601397.25 281.131195 170604.21875 281.164276 3762956.5 281.18689 70300.390625 283.24942 40563.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016348332 PEPMASS=281.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O/c1-21-16-7-8-18-17(11-16)15(13-20-18)9-10-19-12-14-5-3-2-4-6-14/h2-8,11,13,19-20H,9-10,12H2,1H3 INCHIAUX=FQRAHCLOFRBKKA-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348332 SCANS=5305 52.501911 182817.75 57.367901 212040.78125 58.117191 223662.390625 62.035179 194285.53125 66.015793 210868.515625 66.927422 208179.765625 74.064346 210461.40625 91.054733 16440276.0 92.549683 692419.75 92.554993 339532.90625 117.07 498804.09375 120.08091 33498144.0 121.031387 264549.65625 126.434608 236257.296875 130.064835 409106.4375 131.072937 1052275.0 142.064774 280543.8125 143.072723 1948978.875 144.081039 414796.46875 147.067657 706613.0 147.079636 457917.125 148.075409 3027917.0 159.067764 7264663.0 160.076401 382922.78125 162.054657 518952.8125 162.091156 50203344.0 174.032578 244250.5 174.050919 780031.6875 174.05957 2052395.875 174.091187 290751328.0 174.122803 1572263.875 202.786499 233565.6875 249.14473 229025.125 264.137878 3400469.0 281.131958 502733.0625 281.164459 18043884.0 281.196503 524616.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016348333 PEPMASS=221.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1ccccc1 INCHI=InChI=1S/C12H20N4/c13-8-4-5-9-15-12(14)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2,(H3,14,15,16) INCHIAUX=ZOSJSCYIWWXXJR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348333 SCANS=5306 53.484581 180128.78125 57.3694 212697.703125 60.05648 4394019.5 63.645 200204.25 68.963463 247977.71875 70.065872 6419048.0 72.081497 8529666.0 72.085571 342734.25 79.152687 229023.140625 84.270409 262344.5 85.01873 419218.4375 88.541206 247720.96875 90.977097 689282.1875 91.050117 655549.5625 91.054733 35505496.0 92.552078 560776.3125 97.076477 6372980.5 107.637283 240532.015625 114.102829 116610600.0 114.115677 731753.3125 114.118988 621046.3125 130.852356 228667.078125 157.630829 251963.40625 162.091858 334544.40625 162.099152 1152980.125 162.127548 199381216.0 162.155823 1049739.0 179.15329 457906.15625 187.12291 467924.875 204.149292 6062882.5 219.659393 310554.875 221.175842 99372064.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348334 PEPMASS=243.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1ccccc1 INCHI=InChI=1S/C12H20N4/c13-8-4-5-9-15-12(14)16-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2,(H3,14,15,16) INCHIAUX=ZOSJSCYIWWXXJR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348334 SCANS=5307 50.176579 1810.486328 54.315552 1843.83606 55.194881 1762.537109 57.053638 1964.510376 60.78899 2582.954834 61.952412 1861.812378 65.011688 2423.920898 89.807617 1764.68042 91.054733 52204.644531 92.058113 38649.675781 92.551224 9973.046875 116.05806 2757.682861 116.146683 1918.064209 136.654297 2239.221191 143.370712 2068.716553 151.063187 9923.889648 152.066238 12435.960938 160.02951 2170.875732 165.073303 3535.937012 168.088684 4641.165039 180.006577 2720.19043 180.08847 6840.827637 198.098831 2280.677979 201.136017 208916.015625 202.133774 13972.373047 208.083755 20592.951172 214.094437 3755.462402 225.089905 2648.598145 226.094101 59697.886719 226.129715 17579.792969 243.078934 2545.574463 243.121552 150889.984375 243.157715 1186605.375 243.209946 8694.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016348335 PEPMASS=221.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1ccccc1 INCHI=InChI=1S/C12H20N4/c13-12(14)16-9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7,15H,4-5,8-10H2,(H4,13,14,16) INCHIAUX=RKHAOIFUGVCLQV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348335 SCANS=5308 53.484581 180128.78125 57.3694 212697.703125 60.05648 4394019.5 63.645 200204.25 68.963463 247977.71875 70.065872 6419048.0 72.081497 8529666.0 72.085571 342734.25 79.152687 229023.140625 84.270409 262344.5 85.01873 419218.4375 88.541206 247720.96875 90.977097 689282.1875 91.050117 655549.5625 91.054733 35505496.0 92.552078 560776.3125 97.076477 6372980.5 107.637283 240532.015625 114.102829 116610600.0 114.115677 731753.3125 114.118988 621046.3125 130.852356 228667.078125 157.630829 251963.40625 162.091858 334544.40625 162.099152 1152980.125 162.127548 199381216.0 162.155823 1049739.0 179.15329 457906.15625 187.12291 467924.875 204.149292 6062882.5 219.659393 310554.875 221.175842 99372064.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348336 PEPMASS=243.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1ccccc1 INCHI=InChI=1S/C12H20N4/c13-12(14)16-9-5-4-8-15-10-11-6-2-1-3-7-11/h1-3,6-7,15H,4-5,8-10H2,(H4,13,14,16) INCHIAUX=RKHAOIFUGVCLQV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348336 SCANS=5309 50.176579 1810.486328 54.315552 1843.83606 55.194881 1762.537109 57.053638 1964.510376 60.78899 2582.954834 61.952412 1861.812378 65.011688 2423.920898 89.807617 1764.68042 91.054733 52204.644531 92.058113 38649.675781 92.551224 9973.046875 116.05806 2757.682861 116.146683 1918.064209 136.654297 2239.221191 143.370712 2068.716553 151.063187 9923.889648 152.066238 12435.960938 160.02951 2170.875732 165.073303 3535.937012 168.088684 4641.165039 180.006577 2720.19043 180.08847 6840.827637 198.098831 2280.677979 201.136017 208916.015625 202.133774 13972.373047 208.083755 20592.951172 214.094437 3755.462402 225.089905 2648.598145 226.094101 59697.886719 226.129715 17579.792969 243.078934 2545.574463 243.121552 150889.984375 243.157715 1186605.375 243.209946 8694.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016348337 PEPMASS=267.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccccc1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H18N4O3/c13-10(11(17)18)6-7-19-16-12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=PBSSMQJVELCTHS-JTQLQIEISA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348337 SCANS=5310 58.04076 87310.109375 60.05648 122925.890625 65.039413 22540.140625 66.785301 14960.357422 72.04509 919619.9375 73.774948 14450.416016 74.024323 27528.957031 74.060799 137708.65625 76.051224 1020512.25 76.054863 12479.273438 84.055992 17846.314453 91.043114 30681.369141 91.054733 5634729.5 91.066322 34145.222656 100.039513 19352.953125 104.049797 46698.238281 106.065567 450519.5625 107.073387 13556.40332 108.081482 17129.169922 113.034889 17315.878906 114.066544 14902.074219 116.073677 21989.871094 116.082001 564537.0625 118.050034 7272981.0 118.063744 61014.125 118.067001 46879.941406 119.060097 23857.361328 119.073387 20881.621094 120.065804 184532.203125 120.080833 65953.585938 131.060242 63880.46875 132.077713 51932.75 135.076202 55944.945312 136.255356 15233.749023 142.061172 34282.21875 143.044876 17003.238281 144.080933 33169.953125 146.072159 60871.183594 146.07724 49847.523438 146.096283 10022663.0 146.120346 74657.164062 148.075775 27074.138672 148.086548 171374.53125 148.111877 37985.183594 150.102493 45009.773438 160.019791 27221.792969 160.035828 48391.472656 160.0439 111295.101562 160.049744 89585.515625 160.071518 18583058.0 160.09375 82865.015625 160.099258 130831.046875 160.10672 45171.675781 162.091431 45064.285156 164.070343 226677.6875 164.106705 74469.140625 166.097305 647713.375 174.090714 18195.408203 176.090012 40039.441406 192.101669 2377571.0 208.096558 340551.84375 210.111801 60603.695312 216.152939 13487.120117 221.139587 189279.796875 222.124207 70360.539062 225.122467 95044.1875 249.13414 125798.578125 250.094467 25449.224609 250.118332 238865.234375 261.582916 14312.455078 267.144775 9094011.0 267.203735 71592.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016348338 PEPMASS=289.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccccc1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H18N4O3/c13-10(11(17)18)6-7-19-16-12(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8,13H2,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=PBSSMQJVELCTHS-JTQLQIEISA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348338 SCANS=5311 65.011581 43466.683594 71.982597 13010.253906 81.030403 73304.210938 82.038513 14601.798828 85.01889 16201.885742 90.971848 17472.703125 90.977158 250664.03125 91.054802 128485.359375 92.058144 105921.875 92.552063 9783.297852 95.707428 9285.733398 96.006058 18126.296875 96.037483 8354.114258 96.042503 78313.492188 97.67942 11036.208008 98.033073 76624.640625 108.053146 17097.404297 110.021713 69157.234375 111.86013 10241.324219 123.004501 16689.507812 129.055069 24600.857422 134.032471 116736.367188 135.168762 12458.049805 140.031631 729044.75 140.040894 12350.729492 142.062393 86900.164062 146.747574 10197.549805 152.042953 177239.96875 153.074387 68407.726562 154.082626 57714.441406 158.963928 200609.125 164.042801 24517.251953 182.053436 1390062.625 186.051529 21749.392578 186.089203 17064.300781 187.059845 30410.054688 194.053238 13246.177734 200.593521 11108.583008 207.955246 12914.510742 214.083557 229961.171875 216.129074 11592.290039 226.094421 28050.419922 226.950882 42255.089844 229.072006 15451.328125 229.094421 255657.875 232.095184 13360.505859 243.121048 55347.230469 245.136047 18492.716797 271.115875 153783.421875 272.101105 67850.703125 272.124756 12128.169922 289.126556 3203059.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348339 PEPMASS=267.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N4O3/c13-12(14)16-19-7-6-10(11(17)18)15-8-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,17,18)(H4,13,14,16)/t10-/m0/s1 INCHIAUX=MZJDSSXLEVEETO-JTQLQIEISA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348339 SCANS=5312 58.04076 87310.109375 60.05648 122925.890625 65.039413 22540.140625 66.785301 14960.357422 72.04509 919619.9375 73.774948 14450.416016 74.024323 27528.957031 74.060799 137708.65625 76.051224 1020512.25 76.054863 12479.273438 84.055992 17846.314453 91.043114 30681.369141 91.054733 5634729.5 91.066322 34145.222656 100.039513 19352.953125 104.049797 46698.238281 106.065567 450519.5625 107.073387 13556.40332 108.081482 17129.169922 113.034889 17315.878906 114.066544 14902.074219 116.073677 21989.871094 116.082001 564537.0625 118.050034 7272981.0 118.063744 61014.125 118.067001 46879.941406 119.060097 23857.361328 119.073387 20881.621094 120.065804 184532.203125 120.080833 65953.585938 131.060242 63880.46875 132.077713 51932.75 135.076202 55944.945312 136.255356 15233.749023 142.061172 34282.21875 143.044876 17003.238281 144.080933 33169.953125 146.072159 60871.183594 146.07724 49847.523438 146.096283 10022663.0 146.120346 74657.164062 148.075775 27074.138672 148.086548 171374.53125 148.111877 37985.183594 150.102493 45009.773438 160.019791 27221.792969 160.035828 48391.472656 160.0439 111295.101562 160.049744 89585.515625 160.071518 18583058.0 160.09375 82865.015625 160.099258 130831.046875 160.10672 45171.675781 162.091431 45064.285156 164.070343 226677.6875 164.106705 74469.140625 166.097305 647713.375 174.090714 18195.408203 176.090012 40039.441406 192.101669 2377571.0 208.096558 340551.84375 210.111801 60603.695312 216.152939 13487.120117 221.139587 189279.796875 222.124207 70360.539062 225.122467 95044.1875 249.13414 125798.578125 250.094467 25449.224609 250.118332 238865.234375 261.582916 14312.455078 267.144775 9094011.0 267.203735 71592.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016348340 PEPMASS=289.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N4O3/c13-12(14)16-19-7-6-10(11(17)18)15-8-9-4-2-1-3-5-9/h1-5,10,15H,6-8H2,(H,17,18)(H4,13,14,16)/t10-/m0/s1 INCHIAUX=MZJDSSXLEVEETO-JTQLQIEISA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348340 SCANS=5313 65.011581 43466.683594 71.982597 13010.253906 81.030403 73304.210938 82.038513 14601.798828 85.01889 16201.885742 90.971848 17472.703125 90.977158 250664.03125 91.054802 128485.359375 92.058144 105921.875 92.552063 9783.297852 95.707428 9285.733398 96.006058 18126.296875 96.037483 8354.114258 96.042503 78313.492188 97.67942 11036.208008 98.033073 76624.640625 108.053146 17097.404297 110.021713 69157.234375 111.86013 10241.324219 123.004501 16689.507812 129.055069 24600.857422 134.032471 116736.367188 135.168762 12458.049805 140.031631 729044.75 140.040894 12350.729492 142.062393 86900.164062 146.747574 10197.549805 152.042953 177239.96875 153.074387 68407.726562 154.082626 57714.441406 158.963928 200609.125 164.042801 24517.251953 182.053436 1390062.625 186.051529 21749.392578 186.089203 17064.300781 187.059845 30410.054688 194.053238 13246.177734 200.593521 11108.583008 207.955246 12914.510742 214.083557 229961.171875 216.129074 11592.290039 226.094421 28050.419922 226.950882 42255.089844 229.072006 15451.328125 229.094421 255657.875 232.095184 13360.505859 243.121048 55347.230469 245.136047 18492.716797 271.115875 153783.421875 272.101105 67850.703125 272.124756 12128.169922 289.126556 3203059.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348341 PEPMASS=244.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccccc2)cc1O INCHI=InChI=1S/C15H17NO2/c17-14-7-6-12(10-15(14)18)8-9-16-11-13-4-2-1-3-5-13/h1-7,10,16-18H,8-9,11H2 INCHIAUX=VFXBAOSXGMLCEF-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348341 SCANS=5314 53.501999 293000.15625 56.16581 312498.25 59.011219 303018.34375 61.03231 414993.875 65.039619 890819.625 91.043037 949334.5 91.054718 163446912.0 92.057991 3725801.25 92.552437 3389165.75 93.061348 1293089.25 101.181709 429793.84375 105.070709 374353.0 107.049454 1434564.125 108.081032 14272680.0 109.065208 795898.5625 115.054573 484509.84375 117.069862 6732808.5 119.049217 6377236.5 119.085487 416274.96875 120.081017 5090093.5 121.065224 656973.4375 123.044144 5847240.0 130.723053 414324.8125 131.048843 2435649.5 135.043976 8429481.0 137.0383 909860.1875 137.042694 1106634.375 137.051392 2691279.75 137.059555 173238864.0 149.050674 326689.15625 149.059601 16249618.0 149.071716 663323.5625 152.070663 8489965.0 153.069244 709216.125 166.077026 2178522.75 167.069916 4216594.0 167.083603 599469.5 179.085434 449065.3125 180.199875 395277.6875 181.100937 23101408.0 181.117432 598846.25 191.08493 719959.125 194.0728 1475320.5 197.096603 677223.25 199.112137 2284315.75 209.095871 16800054.0 209.115952 525250.0 227.106308 57213952.0 244.132889 154668304.0 244.184479 914248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348342 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccccc1 INCHI=InChI=1S/C11H15NO2/c13-11(14)7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,13,14) INCHIAUX=XZJMQNMFQZJPHN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:987 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348342 SCANS=5315 51.02375 592304.1875 60.17234 626042.75 60.404591 650281.5 60.71056 587831.875 65.039284 1608912.875 73.073021 782438.875 74.064507 623774.375 81.335114 734765.375 84.045082 3693258.25 86.060768 4111970.5 87.044647 14491381.0 91.042923 3251638.0 91.054764 579018368.0 91.066727 3877150.25 92.550926 2293681.75 102.055328 6696334.0 108.081261 9540206.0 154.715424 822051.1875 194.117432 309994496.0 194.154037 2370380.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348343 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccccc1 INCHI=InChI=1S/C11H15NO2/c13-11(14)7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,13,14) INCHIAUX=XZJMQNMFQZJPHN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348343 SCANS=5316 54.125092 543164.0625 59.25103 593616.875 65.039017 1450403.125 65.945183 544440.625 66.966072 522894.5 72.997063 584950.75 82.362221 737231.0 84.044922 4718171.5 86.060661 5904668.0 87.044662 16821694.0 91.042931 4168741.0 91.054749 637382080.0 92.550926 1813774.25 102.055168 7384267.5 108.081093 8818223.0 176.106659 892596.25 194.117432 381931040.0 194.147079 1770054.0 194.15416 2747116.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348344 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccccc1 INCHI=InChI=1S/C11H15NO2/c13-11(14)7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,13,14) INCHIAUX=XZJMQNMFQZJPHN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348344 SCANS=5317 51.02396 269503.09375 62.744732 224998.59375 63.02393 269955.4375 65.039421 841675.375 65.932953 205275.546875 75.030037 208556.1875 84.044823 1956512.125 86.060623 2640234.0 87.044617 8650468.0 91.032669 374683.9375 91.036324 267145.71875 91.042953 1822150.125 91.054741 301683040.0 91.066803 2050847.75 91.080429 432135.59375 92.550797 651563.5625 102.055298 3101107.75 108.081093 4460971.5 115.693489 213796.734375 176.107101 345183.8125 194.080627 1105509.5 194.088303 928982.5 194.117401 159234480.0 194.154053 1124360.125 194.16481 398237.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348345 PEPMASS=202.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C12H15N3/c1-2-4-11(5-3-1)8-13-7-6-12-9-14-10-15-12/h1-5,9-10,13H,6-8H2,(H,14,15) INCHIAUX=GVOCXQUIZNWEMU-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348345 SCANS=5318 50.532841 1471038.375 52.919762 572769.9375 62.541359 609597.6875 63.63356 620709.5625 65.039597 1122513.75 65.414139 501873.59375 82.053574 712734.25 83.060959 130377360.0 91.054718 231243072.0 92.55101 2763096.0 93.045273 795736.375 95.060791 36974784.0 107.060638 4946723.5 108.080872 2977704.5 110.063728 1505413.0 110.071518 43235540.0 120.080872 34160100.0 141.191498 781349.875 141.472885 779332.4375 158.09642 1746859.75 173.107849 3395534.25 185.089691 1165030.125 185.107025 46579588.0 185.124023 1349791.125 200.118057 3056428.25 202.094391 4736614.5 202.102219 3566664.5 202.133636 718050752.0 202.163742 4294646.0 202.172943 5172889.0 207.580673 666718.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348346 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1ccccc1 INCHI=InChI=1S/C14H22N4O2/c15-12(13(19)20)8-4-5-9-17-14(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,19,20)(H3,16,17,18)/t12-/m0/s1 INCHIAUX=YBBBINGZTPHVLS-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348346 SCANS=5319 52.35976 121557.65625 60.056561 1285409.625 61.610069 142965.484375 69.79438 291958.375 73.064308 695749.75 77.65213 145428.03125 84.073761 241117.953125 84.08136 12100885.0 85.064987 598350.0 86.071617 165217.109375 86.097 2750095.75 91.054733 24072810.0 92.548424 383822.15625 92.55439 455413.53125 97.076347 253320.625 99.092194 388679.71875 101.095062 2971380.25 102.091621 571048.3125 106.964447 149139.75 108.080963 617927.0 108.802147 177069.84375 111.091927 772682.875 112.075912 1269314.0 114.091904 194210.09375 125.249931 146244.75 126.102654 4688637.0 127.086609 3234440.0 128.070465 924007.125 128.108719 216764.71875 128.118286 6079477.0 129.10202 277702.53125 130.086243 7448000.0 130.094772 104957.054688 133.084564 284281.59375 133.596283 149221.6875 136.086884 318983.65625 144.113022 60629836.0 144.13118 265061.8125 144.136627 638068.9375 148.034592 787970.375 154.097366 1603777.125 155.082535 171745.3125 170.115936 220266.609375 172.107727 3020830.5 174.127518 2913405.75 176.127335 205614.09375 176.143204 8434985.0 188.109116 310372.875 188.126617 11407108.0 188.144073 304762.875 191.154449 165819.328125 201.138794 706754.625 216.149246 1945518.75 218.164856 2275706.5 219.148834 5925914.0 220.132889 9296954.0 234.160736 857941.75 235.191208 2068461.625 237.159683 845481.125 243.160614 271814.6875 250.125839 185149.96875 261.170715 717270.9375 262.126099 369578.78125 262.154602 10380264.0 279.117493 990684.5625 279.129974 666792.9375 279.181122 134335392.0 279.231598 912102.875 279.244293 1061240.0 279.262421 362082.96875 298.266479 184976.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348347 PEPMASS=301.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1ccccc1 INCHI=InChI=1S/C14H22N4O2/c15-12(13(19)20)8-4-5-9-17-14(16)18-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,19,20)(H3,16,17,18)/t12-/m0/s1 INCHIAUX=YBBBINGZTPHVLS-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348347 SCANS=5320 50.052681 8957.912109 55.993889 9559.304688 62.214378 8649.205078 75.289818 15481.142578 81.030342 14204.722656 92.552994 26518.759766 106.063133 62617.675781 108.053497 30998.714844 148.084366 12727.484375 149.057144 23426.787109 149.068436 290131.1875 150.099625 81117.101562 152.068039 48977.625 162.126953 13055.527344 162.540176 12654.106445 165.110855 34666.316406 166.094925 1632969.25 176.079224 1856772.125 177.063354 42297.742188 178.411377 10768.620117 190.980927 12310.712891 192.098022 37123.632812 193.105988 15566.912109 194.089478 117123.125 194.102539 11638.380859 196.109421 43651.078125 203.875504 12449.451172 209.100906 87106.507812 210.108963 85540.085938 213.136307 27189.177734 215.151855 11606.853516 220.777649 12260.5625 221.175446 53506.746094 223.120285 16498.535156 239.115509 59720.953125 241.130829 220628.1875 242.089798 18605.935547 242.114777 609471.9375 255.157364 226654.328125 257.17276 49652.867188 259.141388 270785.1875 260.034546 26675.886719 260.067596 80164.742188 260.125732 17858.160156 265.1427 46551.867188 266.125305 17760.324219 283.152527 523856.1875 283.184174 26415.109375 284.136353 682175.8125 301.051361 21291.974609 301.090668 68123.289062 301.162933 9838441.0 301.234253 59193.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016348348 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-14(16)17-9-5-4-8-12(13(19)20)18-10-11-6-2-1-3-7-11/h1-3,6-7,12,18H,4-5,8-10H2,(H,19,20)(H4,15,16,17)/t12-/m0/s1 INCHIAUX=PDRPUYGBIQQDMB-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348348 SCANS=5321 52.35976 121557.65625 60.056561 1285409.625 61.610069 142965.484375 69.79438 291958.375 73.064308 695749.75 77.65213 145428.03125 84.073761 241117.953125 84.08136 12100885.0 85.064987 598350.0 86.071617 165217.109375 86.097 2750095.75 91.054733 24072810.0 92.548424 383822.15625 92.55439 455413.53125 97.076347 253320.625 99.092194 388679.71875 101.095062 2971380.25 102.091621 571048.3125 106.964447 149139.75 108.080963 617927.0 108.802147 177069.84375 111.091927 772682.875 112.075912 1269314.0 114.091904 194210.09375 125.249931 146244.75 126.102654 4688637.0 127.086609 3234440.0 128.070465 924007.125 128.108719 216764.71875 128.118286 6079477.0 129.10202 277702.53125 130.086243 7448000.0 130.094772 104957.054688 133.084564 284281.59375 133.596283 149221.6875 136.086884 318983.65625 144.113022 60629836.0 144.13118 265061.8125 144.136627 638068.9375 148.034592 787970.375 154.097366 1603777.125 155.082535 171745.3125 170.115936 220266.609375 172.107727 3020830.5 174.127518 2913405.75 176.127335 205614.09375 176.143204 8434985.0 188.109116 310372.875 188.126617 11407108.0 188.144073 304762.875 191.154449 165819.328125 201.138794 706754.625 216.149246 1945518.75 218.164856 2275706.5 219.148834 5925914.0 220.132889 9296954.0 234.160736 857941.75 235.191208 2068461.625 237.159683 845481.125 243.160614 271814.6875 250.125839 185149.96875 261.170715 717270.9375 262.126099 369578.78125 262.154602 10380264.0 279.117493 990684.5625 279.129974 666792.9375 279.181122 134335392.0 279.231598 912102.875 279.244293 1061240.0 279.262421 362082.96875 298.266479 184976.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348349 PEPMASS=301.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-14(16)17-9-5-4-8-12(13(19)20)18-10-11-6-2-1-3-7-11/h1-3,6-7,12,18H,4-5,8-10H2,(H,19,20)(H4,15,16,17)/t12-/m0/s1 INCHIAUX=PDRPUYGBIQQDMB-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348349 SCANS=5322 50.052681 8957.912109 55.993889 9559.304688 62.214378 8649.205078 75.289818 15481.142578 81.030342 14204.722656 92.552994 26518.759766 106.063133 62617.675781 108.053497 30998.714844 148.084366 12727.484375 149.057144 23426.787109 149.068436 290131.1875 150.099625 81117.101562 152.068039 48977.625 162.126953 13055.527344 162.540176 12654.106445 165.110855 34666.316406 166.094925 1632969.25 176.079224 1856772.125 177.063354 42297.742188 178.411377 10768.620117 190.980927 12310.712891 192.098022 37123.632812 193.105988 15566.912109 194.089478 117123.125 194.102539 11638.380859 196.109421 43651.078125 203.875504 12449.451172 209.100906 87106.507812 210.108963 85540.085938 213.136307 27189.177734 215.151855 11606.853516 220.777649 12260.5625 221.175446 53506.746094 223.120285 16498.535156 239.115509 59720.953125 241.130829 220628.1875 242.089798 18605.935547 242.114777 609471.9375 255.157364 226654.328125 257.17276 49652.867188 259.141388 270785.1875 260.034546 26675.886719 260.067596 80164.742188 260.125732 17858.160156 265.1427 46551.867188 266.125305 17760.324219 283.152527 523856.1875 283.184174 26415.109375 284.136353 682175.8125 301.051361 21291.974609 301.090668 68123.289062 301.162933 9838441.0 301.234253 59193.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016348350 PEPMASS=244.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1Cc1ccccc1 INCHI=InChI=1S/C12H15NO3/c14-10-6-11(12(15)16)13(8-10)7-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16) INCHIAUX=OLILHOGNIHPBCP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348350 SCANS=5323 52.52359 4414.487305 91.054703 1345172.625 92.057968 26708.222656 92.552307 6786.667969 93.061546 8011.165039 103.054848 6451.727539 107.049232 16627.951172 108.081017 146547.046875 117.069992 52056.257812 119.049187 53440.085938 120.080994 32412.980469 121.064987 8452.957031 123.044144 48899.261719 125.248756 8077.876465 131.049118 20478.964844 135.028366 6911.240234 135.043854 69417.960938 137.05954 1439974.25 149.059601 132306.890625 152.070419 65090.246094 166.077377 19349.914062 167.07016 33510.457031 176.065567 384040.34375 176.081192 9230.605469 176.106064 7824.364258 181.100815 183374.0 191.085159 15618.741211 194.073013 12911.868164 197.09552 9695.008789 198.088943 54093.703125 199.112015 12264.302734 203.13649 18132.585938 209.096039 150744.59375 216.09906 16236.270508 227.106277 568751.6875 235.72612 6046.178223 244.093796 3506376.25 244.132675 1380085.375 244.175735 21049.486328 262.104553 7773.646484 END IONS BEGIN IONS TITLE=CCMSLIB00016348351 PEPMASS=288.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccccc1 INCHI=InChI=1S/C16H17NO4/c18-14-7-6-12(9-15(14)19)8-13(16(20)21)17-10-11-4-2-1-3-5-11/h1-7,9,13,17-19H,8,10H2,(H,20,21) INCHIAUX=AYVQSESPXRNWMJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348351 SCANS=5324 65.03933 27061.890625 78.488991 24947.648438 91.043083 79052.273438 91.054749 14012548.0 92.548843 33018.636719 92.553711 74240.289062 108.081177 98745.617188 115.053886 29333.746094 123.04422 83104.320312 135.043961 102494.078125 139.038681 196546.046875 141.933258 31404.222656 147.0439 120684.171875 149.060074 55804.980469 151.038925 116496.585938 151.051498 31223.285156 151.063126 127051.710938 152.070511 324435.5625 163.039444 42647.351562 164.070251 175282.84375 165.054398 132840.96875 165.069839 83583.09375 175.03891 174588.546875 179.085068 185197.921875 181.049576 121682.453125 193.049362 895605.125 193.064423 71752.679688 193.23909 28114.111328 196.06102 40189.847656 197.096695 42836.882812 200.591202 28180.214844 207.080322 342155.1875 210.074295 39467.628906 211.056091 34487.28125 211.075043 431275.03125 213.090927 54981.144531 225.090729 2716860.25 229.085739 675723.875 232.50499 28467.53125 235.073547 32713.443359 242.117203 3617760.5 253.085907 152162.703125 260.115936 28136.849609 271.095978 1359395.0 277.036743 31643.248047 288.122559 5340398.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348352 PEPMASS=310.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccccc1 INCHI=InChI=1S/C16H17NO4/c18-14-7-6-12(9-15(14)19)8-13(16(20)21)17-10-11-4-2-1-3-5-11/h1-7,9,13,17-19H,8,10H2,(H,20,21) INCHIAUX=AYVQSESPXRNWMJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348352 SCANS=5325 52.63702 2395.904541 55.10965 2125.586426 56.334721 1691.327881 65.746841 2696.007812 70.372879 2432.010742 71.982788 31993.972656 79.329201 2394.909424 81.007278 2054.278564 82.821037 2233.50415 85.019127 2388.355469 85.703178 2492.924316 86.015213 10025.011719 89.078667 2308.001953 90.340683 2496.142822 91.049973 2471.105225 91.05484 31136.947266 92.552803 3569.939453 104.564117 2544.053711 129.87471 2387.950684 130.062561 4391.548828 143.023743 7626.762695 144.020386 16122.475586 159.041275 3205.200439 175.036514 2764.80127 192.102097 4514.842773 203.030731 7545.920898 210.112259 3318.514648 292.094666 2421.034912 310.104126 796198.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348353 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-10(2)8-12(13(15)16)14-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16) INCHIAUX=ZJOWTIPPMQBTTA-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348353 SCANS=5326 50.016129 127490.367188 58.48193 125748.375 65.03933 340829.78125 68.091103 105477.0 69.779922 105555.304688 74.024368 321048.40625 80.00296 103295.28125 86.09697 1506580.375 88.039879 145456.75 88.514236 112543.335938 89.039261 126928.265625 91.039291 430976.4375 91.042976 912171.0625 91.054764 159863696.0 91.066811 1170994.625 91.069679 239191.578125 91.073669 266702.71875 92.554123 267689.21875 120.728783 115083.867188 130.086166 686621.875 154.674683 126531.84375 176.143219 11403617.0 222.148575 40604240.0 222.193283 193867.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016348354 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-10(2)8-12(13(15)16)14-9-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16) INCHIAUX=ZJOWTIPPMQBTTA-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348354 SCANS=5327 65.03923 632000.375 66.384644 425199.375 73.298882 394884.5 86.096916 2186513.75 88.137032 407354.34375 91.035973 615733.1875 91.054703 283491328.0 91.066566 1887599.25 91.076874 477635.90625 92.548393 800719.125 92.554024 907246.0 96.183388 447827.8125 130.086151 1227096.125 135.167175 519767.59375 158.395523 425324.5625 176.143082 20297506.0 178.656296 485249.125 212.116455 465582.5 213.82225 566376.8125 220.867294 451000.03125 222.148438 80646408.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348355 PEPMASS=230.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccccc1 INCHI=InChI=1S/C10H15NO3S/c1-11(7-8-15(12,13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13,14) INCHIAUX=ZGHROOHMNRLHRP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348355 SCANS=5328 50.01627 249666.234375 51.023739 267641.1875 57.31657 227453.46875 57.520241 385561.59375 63.02412 226226.921875 65.03933 351138.75 75.750832 242830.28125 90.04702 306646.21875 91.032677 465541.40625 91.042831 1551570.25 91.05471 266849712.0 91.06675 1784491.625 91.079697 419024.28125 91.417709 294758.75 92.547997 706675.0 92.554337 1191664.25 120.011337 460546.15625 138.021713 9802515.0 138.032379 394731.5 171.610626 274759.71875 198.130447 297728.5625 230.084183 128512240.0 230.160446 399524.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348356 PEPMASS=230.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccccc1 INCHI=InChI=1S/C10H15NO3S/c1-11(7-8-15(12,13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13,14) INCHIAUX=ZGHROOHMNRLHRP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:4705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348356 SCANS=5329 56.450439 1721.372559 57.07066 2139.883057 58.06599 4311.588379 61.117062 1822.011597 74.74369 1805.334229 75.458939 2100.27832 86.060768 4597.673828 86.288803 1635.285156 87.044403 5453.537598 91.054733 186159.15625 91.059624 2175.440918 92.55146 5691.664062 95.086021 1963.809937 103.145317 1837.985229 104.070976 3440.708008 107.085701 2927.526611 109.06498 2167.940674 119.085777 3207.792236 129.346436 1960.632812 135.11615 1772.412109 138.021545 5233.503906 149.13237 3219.824707 167.106613 2018.397583 167.142792 2621.486816 177.090683 1885.149536 187.938965 1912.595093 195.100876 4220.479492 195.137741 13303.750977 198.221924 2767.804932 202.13295 3977.380127 203.13559 2401.510498 212.163803 6968.65918 212.236954 5215.224121 213.111572 4650.484375 213.147156 2314.444092 213.184555 5955.37793 217.30191 1878.602051 217.466827 1785.120605 230.060944 3050.813477 230.083801 58544.824219 230.139481 5149.148926 230.211929 26960.498047 230.247406 85586.8125 230.271179 2586.447021 END IONS BEGIN IONS TITLE=CCMSLIB00016348357 PEPMASS=252.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccccc1 INCHI=InChI=1S/C10H15NO3S/c1-11(7-8-15(12,13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13,14) INCHIAUX=ZGHROOHMNRLHRP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348357 SCANS=5330 51.744221 4523.153809 53.162781 5087.01123 63.01543 10040.094727 70.296242 4489.49707 79.753899 5291.902344 84.95443 5360.708984 91.054703 400785.6875 91.05941 6275.567871 91.943649 5862.316406 92.549072 23191.376953 92.555359 12634.991211 99.029167 5345.915527 104.447456 5834.629883 120.080406 11104.600586 121.084007 9194.28418 130.97731 44283.132812 134.096497 16431.494141 144.080658 37305.28125 145.083847 46141.042969 148.111862 356177.625 156.43158 7083.59375 160.003708 504341.46875 160.013687 9194.842773 174.020096 7849.95459 192.101837 51620.199219 234.111267 11470.451172 252.011581 36426.199219 252.02272 32039.835938 252.06604 5067505.5 252.111069 25020.347656 252.121353 67080.515625 252.134827 6118.285645 252.153763 16496.265625 270.075531 32393.611328 END IONS BEGIN IONS TITLE=CCMSLIB00016348358 PEPMASS=247.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccccc1 INCHI=InChI=1S/C10H15NO3S/c1-11(7-8-15(12,13)14)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,12,13,14) INCHIAUX=ZGHROOHMNRLHRP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348358 SCANS=5331 57.520248 35675.621094 62.870041 12380.919922 65.039253 14555.97168 89.039391 13752.819336 91.054688 8831825.0 91.066566 63079.816406 100.325043 14451.72168 120.716202 15023.703125 124.086739 100447.023438 138.011627 25357.802734 138.02179 461216.78125 185.680817 16088.793945 229.994705 21329.478516 230.010712 22251.363281 230.036392 108529.851562 230.04599 83592.632812 230.084167 17929562.0 230.12085 110628.5 230.131851 131223.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016348359 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(18-10(2)15)12(13(16)17)14-8-11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1 INCHIAUX=JUTDBHPIGZUVHE-SKDRFNHKSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348359 SCANS=5332 50.016121 41789.429688 51.02412 48442.171875 59.930019 34667.113281 64.589012 31820.375 65.039307 92703.507812 65.049606 37024.03125 74.060944 79813.039062 77.039513 34428.578125 90.047173 60663.429688 91.042976 294919.71875 91.054771 38686508.0 91.066803 260848.546875 91.080017 50277.609375 92.058037 2058254.5 92.550453 220364.140625 92.829422 34480.882812 100.039467 48462.054688 102.055313 967499.625 116.070953 122839.53125 117.07019 91759.125 118.065323 157493.078125 118.073463 65081.375 119.068817 149524.171875 120.080948 6207701.5 121.084343 5434926.0 131.085602 38457.796875 132.08075 1240941.625 133.074219 36168.160156 133.084213 1406613.625 143.073471 53916.804688 144.057144 124946.4375 144.063004 93293.5625 144.080704 17228284.0 144.104218 109223.710938 145.050507 143974.296875 145.060516 115904.46875 145.084183 23336000.0 146.087555 22578.382812 146.096329 1673383.875 146.108109 87716.601562 157.084579 50207.5625 164.107788 224155.265625 169.125824 42867.097656 174.091064 170219.390625 192.101715 12216317.0 206.117447 597306.5625 210.112152 617012.25 234.112152 1828046.0 235.131058 653256.3125 252.122711 6224208.0 252.157043 4018440.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348360 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(18-10(2)15)12(13(16)17)14-8-11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1 INCHIAUX=JUTDBHPIGZUVHE-SKDRFNHKSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348360 SCANS=5333 50.01606 51850.488281 50.579491 39976.171875 51.023869 81722.789062 54.489399 43213.382812 56.050419 70116.875 57.032101 34842.972656 60.031639 38562.476562 65.039383 117699.640625 66.347656 39591.898438 72.045067 54932.308594 74.060944 59004.917969 89.039391 80175.953125 91.043007 319409.59375 91.054741 49842576.0 91.066803 324534.0625 91.069794 53503.046875 91.073174 60589.074219 91.076897 55129.847656 92.550346 259155.75 100.038643 47725.777344 102.0485 44597.554688 102.05529 1237163.625 102.060516 37918.960938 105.070534 63428.972656 111.563179 43771.3125 116.071182 229210.34375 118.049896 65568.828125 128.573166 46937.472656 129.069321 44743.542969 131.085541 58526.628906 141.425507 43897.605469 144.064941 42517.25 144.080399 107154.273438 145.04953 218873.015625 145.084137 81226.679688 146.087479 38551.382812 146.096237 2394639.75 164.10701 327120.03125 174.091217 344559.40625 192.101654 16901744.0 192.138 123955.273438 206.117233 807534.25 210.112183 844676.625 234.087784 66250.046875 234.112137 2684873.0 234.136581 56969.355469 252.12262 9178076.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348361 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(18-10(2)15)12(13(16)17)14-8-11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1 INCHIAUX=JUTDBHPIGZUVHE-SKDRFNHKSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348361 SCANS=5334 51.023788 81798.257812 56.050339 112093.953125 65.03952 197414.640625 68.47361 50805.742188 73.095802 45328.800781 74.060623 66336.867188 74.206261 59418.074219 75.511414 53605.742188 76.915672 47143.371094 90.575653 59725.007812 91.039757 137970.53125 91.042603 327778.375 91.054764 58365272.0 91.059242 948485.875 91.063972 348609.34375 91.066528 375972.59375 92.552643 177750.328125 102.055298 1353913.25 102.061661 118578.53125 105.069969 53392.71875 116.070679 244817.21875 118.064163 71922.171875 121.084862 100753.359375 131.085205 56463.566406 135.615204 52562.046875 144.06572 72175.914062 144.080353 285693.21875 145.049454 370979.21875 145.084213 313915.15625 146.096313 2522823.25 146.108032 130947.585938 164.107468 389548.125 174.091202 414789.84375 192.101715 17360830.0 192.137543 97521.398438 206.117569 911190.75 210.112381 989286.6875 234.088211 114197.007812 234.112167 2979510.25 251.396744 54258.113281 252.122681 9655272.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348362 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(18-10(2)15)12(13(16)17)14-8-11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1 INCHIAUX=JUTDBHPIGZUVHE-SKDRFNHKSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348362 SCANS=5335 50.247478 1638.522461 78.438164 1677.375366 91.054718 11196.735352 92.317863 1757.296021 92.551857 6069.730469 105.070419 3688.391113 131.081848 3593.338379 134.095856 2597.94165 141.286514 1992.645386 144.080521 8936.191406 170.877426 2188.100342 188.104446 14525.633789 192.136368 2747.088623 212.068527 2072.486572 212.104477 18481.28125 214.083786 22873.767578 241.109924 5266.002441 246.054703 5443.010254 256.054352 2786.7854 256.094025 142548.984375 256.134857 4668.195312 274.105804 4775.367676 274.154175 6290.401855 274.190887 18331.65625 274.251282 6454.334961 274.276733 15841.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016348363 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(18-10(2)15)12(13(16)17)14-8-11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,16,17)/t9-,12+/m1/s1 INCHIAUX=JUTDBHPIGZUVHE-SKDRFNHKSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348363 SCANS=5336 51.211571 1565.539917 59.000149 1641.758545 61.201729 1655.458252 71.407066 1720.09021 82.984421 1735.319092 91.05471 17238.777344 92.553162 6893.813965 121.800079 1755.276123 134.096451 3099.949951 134.107162 1950.261597 151.997665 1990.246582 158.662689 2339.343994 173.107285 2740.841309 188.104538 5685.172852 194.117447 30647.273438 212.104904 7694.461914 214.083954 11866.301758 256.094086 60282.613281 274.106934 2278.111084 274.190735 16895.634766 274.251556 5518.877441 274.276093 3862.181885 END IONS BEGIN IONS TITLE=CCMSLIB00016348364 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO6/c17-13(18)6-7-14(19)22-9-8-12(15(20)21)16-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=VCBYTHRSMQFOSX-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348364 SCANS=5337 50.432949 6601.885254 51.023991 13364.011719 54.629292 6304.368652 56.050419 54420.433594 58.06609 11330.768555 58.18821 6770.610352 59.762959 7387.236328 63.023891 9065.519531 65.039391 38626.917969 74.06073 20841.900391 77.530746 15458.518555 90.045891 9190.788086 91.030312 16288.730469 91.032066 12025.388672 91.036369 13562.22168 91.054733 14520088.0 91.066628 112718.046875 91.070053 37116.691406 91.073502 18726.21875 91.076393 15969.777344 92.550377 22582.576172 100.039543 68560.796875 101.023621 31423.708984 102.05526 281242.0 102.061058 5191.675781 120.065819 14430.921875 140.532227 11729.499023 146.096252 1073523.625 164.070038 17103.353516 164.106842 128919.96875 174.075974 22906.037109 184.06041 55719.160156 192.101639 2635185.0 192.137878 23664.076172 201.101181 15600.256836 202.07106 63196.402344 203.055313 42279.261719 210.112213 976398.4375 216.648071 9901.744141 250.110626 9449.619141 264.122986 76855.804688 274.107422 12490.71582 292.117645 67841.625 292.148193 14632.374023 310.054047 29199.996094 310.127991 6295529.5 310.155884 94698.78125 310.18512 36556.089844 310.202148 47620.605469 310.24588 14939.132812 316.016266 9735.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348365 PEPMASS=332.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO6/c17-13(18)6-7-14(19)22-9-8-12(15(20)21)16-10-11-4-2-1-3-5-11/h1-5,12,16H,6-10H2,(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=VCBYTHRSMQFOSX-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348365 SCANS=5338 50.425571 1747.008545 57.56023 1759.709961 76.733322 2135.24292 91.054741 47612.160156 92.551102 4558.974609 112.97393 2036.773926 118.085854 2229.086182 120.081497 3216.868164 141.015427 9912.847656 143.904907 2272.426025 153.586319 2240.067871 181.100983 15289.097656 186.08963 3800.828857 192.101761 4781.827148 197.041733 36459.011719 214.083588 35611.472656 225.146866 2650.689453 230.084167 9539.400391 232.093826 16571.53125 240.101608 6113.132324 241.054932 3677.987793 241.109741 21058.501953 284.438293 2539.038086 314.099701 2694.770752 332.109802 200602.859375 332.162292 26335.189453 332.219482 3332.283691 341.788391 2114.825684 END IONS BEGIN IONS TITLE=CCMSLIB00016348366 PEPMASS=212.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2ccccc2)cc1 INCHI=InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2 INCHIAUX=UPABQMWFWCMOFV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348366 SCANS=5339 50.344582 524679.5625 52.294819 390769.6875 53.035179 471885.3125 60.19968 483472.9375 61.419689 449761.4375 65.039429 1251275.625 82.511726 462416.0 86.490868 488096.5625 91.039757 976119.75 91.042976 2670704.0 91.054787 405982848.0 91.063957 2019272.125 91.066772 2455795.0 92.55452 573561.25 97.342773 567544.1875 103.054817 808328.0 105.063087 1245799.125 105.070267 32134408.0 117.070107 26854084.0 117.117088 563738.3125 119.583519 585650.625 120.072357 1258849.875 120.080994 24210684.0 141.646835 557689.8125 144.201721 717172.5625 153.069916 1797222.25 165.07045 1244519.125 167.085419 4722597.5 180.09317 5189188.5 193.100662 1226411.375 195.116776 95321392.0 212.088837 847596.375 212.102524 1118815.25 212.110275 866794.25 212.143188 216830784.0 212.18512 1310514.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348367 PEPMASS=212.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2ccccc2)cc1 INCHI=InChI=1S/C15H17N/c1-3-7-14(8-4-1)11-12-16-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2 INCHIAUX=UPABQMWFWCMOFV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348367 SCANS=5340 50.015961 350882.09375 51.023972 1010379.75 51.16608 314168.71875 51.953499 324345.4375 53.03524 999522.75 56.144539 413187.96875 63.02364 702098.3125 65.039192 2125965.5 67.054802 691660.375 71.717484 363402.3125 77.039963 469949.625 79.054573 496495.65625 89.03875 580500.25 90.047081 501309.375 91.029739 676770.1875 91.04274 5408054.0 91.045311 4388265.5 91.054749 848025280.0 91.063988 5095142.0 91.066521 4951078.0 91.073433 1349026.5 91.076714 908144.125 92.549347 1778935.25 103.054573 2873342.0 105.070198 72676376.0 115.054558 1092665.0 117.070061 58404984.0 120.080917 56476060.0 129.069214 634095.875 134.095673 542387.3125 141.069977 477390.625 153.069931 4076675.25 165.069855 2928854.5 166.077362 1439660.0 167.072037 865718.25 167.085281 10996875.0 178.077637 457663.1875 179.084991 776737.0625 180.093246 8969271.0 190.706375 408203.625 193.101135 1800364.375 195.116669 191708048.0 195.153305 1285325.25 195.164429 571592.25 212.100418 3173224.25 212.110489 1668824.75 212.143097 456143104.0 212.184799 2951155.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348368 PEPMASS=267.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCc3ccccc3)c2c1 INCHI=InChI=1S/C17H18N2O/c20-15-6-7-17-16(10-15)14(12-19-17)8-9-18-11-13-4-2-1-3-5-13/h1-7,10,12,18-20H,8-9,11H2 INCHIAUX=CDVUUGIMHVPUJB-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348368 SCANS=5341 51.37434 145816.21875 53.283001 149051.75 65.039337 195536.640625 91.054703 24581418.0 92.548859 383314.53125 92.554649 446397.65625 105.070343 256990.984375 109.154587 195532.890625 115.054329 1202048.125 117.057823 543602.5 117.070389 537916.25 120.080856 49719532.0 132.080734 3386491.25 133.065079 513759.3125 134.059921 3023263.75 134.095383 187563.671875 142.065109 601349.4375 143.072998 424091.0625 146.060181 513179.46875 146.558319 219180.078125 147.066696 287718.03125 148.0755 30309908.0 159.067657 628303.625 160.016357 400332.4375 160.031799 394119.96875 160.039978 802570.25 160.047958 2525975.0 160.05423 2345301.75 160.065338 6520851.0 160.075485 360006528.0 160.09761 1650567.375 160.103256 2131705.25 160.111572 914297.5 160.118332 429276.28125 160.126938 401617.6875 160.141846 277999.1875 172.075043 742488.375 231.958023 189064.03125 235.870224 202530.78125 250.122177 5924713.5 267.148682 30759650.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348369 PEPMASS=238.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCc1ccccc1 INCHI=InChI=1S/C9H13NO3S/c11-14(12,13)7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,11,12,13) INCHIAUX=DRWVGXPRVWLEPQ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348369 SCANS=5342 55.865231 8091.477051 59.51236 10981.042969 65.366051 10314.760742 66.666 8295.641602 75.857162 8268.177734 91.054733 409490.125 92.549049 10158.996094 101.431137 8353.241211 101.737587 9049.202148 130.06279 16207.146484 130.977356 22169.966797 134.096313 22462.96875 145.988037 258381.71875 156.077789 27854.242188 176.065857 36960.792969 199.084579 17035.935547 238.000885 29578.207031 238.050507 4562881.5 238.089188 40704.296875 238.101654 24014.425781 238.128876 136146.6875 256.060852 45603.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016348370 PEPMASS=251.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2 INCHIAUX=PRRZWJAGZHENJJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348370 SCANS=5343 50.175541 194287.453125 50.762959 171995.21875 52.833542 173863.96875 60.129608 213218.09375 63.023788 311216.25 63.250149 190979.1875 77.396477 243894.453125 89.039452 283739.5625 91.054703 41271112.0 91.418869 235973.921875 92.553726 543638.0625 115.054359 470646.375 117.056877 244801.578125 117.069901 1442301.125 118.065331 3127461.0 120.080879 103538240.0 120.090263 417307.28125 130.064438 299854.90625 132.080704 24488632.0 134.09581 430759.1875 143.073273 1017981.8125 144.037216 418558.1875 144.050323 808694.0 144.057007 2619778.75 144.061829 2061543.25 144.080643 369077888.0 144.099533 2196794.5 144.104202 2980459.25 144.110825 836893.5625 144.117477 590523.75 155.059464 337535.25 156.080765 397747.28125 173.160767 248455.921875 196.082764 230294.765625 234.127396 6257077.5 251.153809 37814448.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348371 PEPMASS=251.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C17H18N2/c1-2-6-14(7-3-1)12-18-11-10-15-13-19-17-9-5-4-8-16(15)17/h1-9,13,18-19H,10-12H2 INCHIAUX=PRRZWJAGZHENJJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348371 SCANS=5344 54.059681 54190.617188 60.202332 59265.394531 65.382607 61049.125 74.097656 57767.300781 91.054733 8760342.0 92.548607 70132.890625 92.553543 139767.71875 115.053749 73863.578125 117.070084 342532.3125 118.065224 677450.375 120.08091 21322082.0 132.080719 5171249.5 134.096405 103745.710938 143.072586 185029.078125 144.035812 86741.820312 144.050339 172694.90625 144.05722 505004.34375 144.061981 500497.78125 144.080673 73783840.0 144.09967 345609.59375 144.104355 571650.125 144.110825 192600.828125 145.064499 103495.359375 159.090973 93392.257812 173.257278 74053.875 234.127563 1404158.875 250.515274 69869.96875 251.131836 243112.0625 251.153778 8090878.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348372 PEPMASS=228.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccccc2)cc1 INCHI=InChI=1S/C15H17NO/c17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2 INCHIAUX=DAKFPYXAXDNNMV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348372 SCANS=5345 50.016109 18464.345703 51.023949 18618.880859 52.777199 11395.963867 54.174858 8872.847656 55.018902 8967.799805 57.033741 22899.396484 57.220951 8797.426758 63.024151 10859.301758 65.039261 61623.675781 67.768219 8693.147461 74.097397 8924.200195 77.039131 45773.824219 83.486076 8659.022461 90.047043 9959.350586 91.03241 20535.0 91.03933 34336.089844 91.042831 98133.796875 91.04528 60891.691406 91.054787 14308739.0 91.063927 93675.75 91.066643 91411.375 91.073441 23268.28125 91.08062 19532.078125 92.553291 29169.507812 93.064423 13881.99707 93.070343 342067.0 95.049339 41759.941406 103.054649 172755.21875 105.070221 62950.289062 107.049461 161444.234375 108.081161 642762.125 117.061836 13957.897461 117.07003 262332.0 119.049377 792843.625 119.055923 15846.262695 120.080879 18682.226562 121.030693 33901.917969 121.046501 167041.25 121.064972 23122786.0 121.083076 140283.953125 121.088501 57847.265625 121.093788 33376.53125 121.104492 20548.925781 121.237053 10103.49707 133.064774 1151441.875 136.075684 827611.3125 151.075394 260349.125 178.077499 31060.605469 181.100861 16711.984375 183.079819 13178.416992 183.116135 23584.433594 193.101578 70513.8125 193.736938 11027.772461 196.088699 21441.814453 210.127716 33043.191406 211.111588 2807736.0 223.260956 10255.157227 228.090424 69436.632812 228.100403 31568.179688 228.138153 9616178.0 228.175385 71588.289062 228.184937 69090.40625 228.198013 25748.226562 228.2117 14978.014648 228.266144 13581.574219 END IONS BEGIN IONS TITLE=CCMSLIB00016348373 PEPMASS=228.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccccc2)cc1 INCHI=InChI=1S/C15H17NO/c17-15-8-6-13(7-9-15)10-11-16-12-14-4-2-1-3-5-14/h1-9,16-17H,10-12H2 INCHIAUX=DAKFPYXAXDNNMV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch2_P2_F10.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348373 SCANS=5346 52.444309 395558.5 57.033718 471954.6875 58.13475 495741.15625 58.617722 412042.3125 59.802311 494905.4375 65.03923 716371.25 70.680107 431595.21875 71.371292 458454.28125 88.020554 532092.6875 91.043129 1108453.375 91.054733 204221632.0 91.06633 848329.625 92.550629 836336.8125 93.070351 4884157.0 95.049026 822306.125 101.779877 436204.59375 103.054718 2083037.5 105.069923 1114484.25 107.049362 2270754.5 108.081032 8835585.0 117.069931 3462241.0 119.049294 10882939.0 121.041328 892819.75 121.046898 1989347.75 121.050911 2274407.0 121.064903 327104128.0 121.083008 1922718.875 133.064713 16567267.0 136.075577 12059292.0 151.075607 3609219.75 177.975861 503126.34375 193.101425 1123158.25 197.1064 659047.9375 211.090485 1170568.375 211.111465 46067744.0 211.132126 1305213.0 228.138 151939488.0 232.661743 551244.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348374 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C10H13NO2/c1-8(10(12)13)11-7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13) INCHIAUX=RLIHXKPTGKETCC-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348374 SCANS=5347 50.016121 19046.181641 51.024059 35578.835938 51.428539 10362.291016 51.920891 8292.514648 62.31184 12328.988281 62.841381 11919.594727 63.023861 15528.004883 65.039429 48151.347656 88.040031 41206.988281 89.03936 25091.189453 90.047218 22300.613281 91.029472 35462.839844 91.039459 61280.863281 91.042992 183242.3125 91.054802 26581248.0 91.066811 157499.375 91.07695 41117.050781 91.083282 17548.525391 92.549957 20877.908203 132.080994 12051.524414 134.086105 19529.578125 134.096405 469447.1875 162.091736 16628.330078 180.101791 2311221.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348375 PEPMASS=265.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccccc1 INCHI=InChI=1S/C13H20N4O2/c14-11(12(18)19)7-4-8-16-13(15)17-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,18,19)(H3,15,16,17) INCHIAUX=RGVYGAURICNHGI-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348375 SCANS=5348 59.049061 548709.3125 60.056469 31927252.0 60.059151 549112.75 66.290497 791982.125 68.050423 699638.875 70.065857 28403306.0 70.069679 1489444.25 72.081497 7589215.0 72.508034 595057.0625 87.079521 5353316.0 91.050194 2265242.75 91.054733 130481112.0 92.553558 3439843.0 97.076401 7344285.0 98.060417 2769372.25 108.080597 945102.0 112.087143 28247314.0 112.095016 1302906.625 113.071098 3814812.25 114.055183 15216743.0 114.090927 871764.5 114.102821 45650412.0 115.087067 817959.25 116.062927 1012059.625 116.070862 16714045.0 119.068802 748524.1875 130.089783 1044916.875 130.097473 47593024.0 130.118912 603154.875 140.081711 928423.25 141.066483 885733.625 146.772339 580598.5625 150.102661 1068987.75 156.10051 1819718.25 158.082779 1371715.625 158.09227 54740756.0 158.105591 1587882.625 158.518188 591159.0 160.111893 30448120.0 160.125671 1093725.75 162.116806 1116809.625 162.127487 63829896.0 174.110947 19807772.0 187.122986 1079804.5 188.107193 1288325.5 202.133545 2052715.125 204.149109 2235647.5 205.133545 4673329.0 206.117371 197872240.0 219.160095 6800763.5 221.175629 2958867.75 223.144577 604286.625 231.112656 1508054.875 247.154968 12877105.0 248.139069 20050778.0 265.165527 364459424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348376 PEPMASS=287.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccccc1 INCHI=InChI=1S/C13H20N4O2/c14-11(12(18)19)7-4-8-16-13(15)17-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9,14H2,(H,18,19)(H3,15,16,17) INCHIAUX=RGVYGAURICNHGI-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348376 SCANS=5349 50.456779 33392.5625 50.716648 38543.765625 59.814999 35226.832031 80.157158 33912.984375 92.047348 40041.4375 92.550957 130818.726562 104.199417 39136.710938 109.060677 41178.710938 121.026016 56055.707031 129.849289 45125.726562 135.052811 77567.757812 138.052399 439366.03125 152.079163 217549.25 152.103012 43222.265625 155.057465 36178.453125 162.063629 5902857.0 163.047729 70288.15625 178.082413 484724.0 180.074127 3822635.75 182.094727 211552.1875 190.215912 39971.546875 196.093292 119819.914062 200.104431 438562.1875 209.105103 84379.109375 210.088486 137960.359375 219.070221 66479.789062 227.115204 7741487.5 228.099152 8886116.0 241.141678 89603.210938 243.157516 47352.785156 245.126694 164513.71875 246.073242 61028.296875 251.1241 46420.203125 252.111038 48711.8125 253.094864 70945.601562 269.136932 10526488.0 270.121063 909338.75 287.14743 9875731.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348377 PEPMASS=265.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N4O2/c14-13(15)16-8-4-7-11(12(18)19)17-9-10-5-2-1-3-6-10/h1-3,5-6,11,17H,4,7-9H2,(H,18,19)(H4,14,15,16) INCHIAUX=LXPKKRQVZORHTN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348377 SCANS=5350 59.049061 548709.3125 60.056469 31927252.0 60.059151 549112.75 66.290497 791982.125 68.050423 699638.875 70.065857 28403306.0 70.069679 1489444.25 72.081497 7589215.0 72.508034 595057.0625 87.079521 5353316.0 91.050194 2265242.75 91.054733 130481112.0 92.553558 3439843.0 97.076401 7344285.0 98.060417 2769372.25 108.080597 945102.0 112.087143 28247314.0 112.095016 1302906.625 113.071098 3814812.25 114.055183 15216743.0 114.090927 871764.5 114.102821 45650412.0 115.087067 817959.25 116.062927 1012059.625 116.070862 16714045.0 119.068802 748524.1875 130.089783 1044916.875 130.097473 47593024.0 130.118912 603154.875 140.081711 928423.25 141.066483 885733.625 146.772339 580598.5625 150.102661 1068987.75 156.10051 1819718.25 158.082779 1371715.625 158.09227 54740756.0 158.105591 1587882.625 158.518188 591159.0 160.111893 30448120.0 160.125671 1093725.75 162.116806 1116809.625 162.127487 63829896.0 174.110947 19807772.0 187.122986 1079804.5 188.107193 1288325.5 202.133545 2052715.125 204.149109 2235647.5 205.133545 4673329.0 206.117371 197872240.0 219.160095 6800763.5 221.175629 2958867.75 223.144577 604286.625 231.112656 1508054.875 247.154968 12877105.0 248.139069 20050778.0 265.165527 364459424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348378 PEPMASS=287.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N4O2/c14-13(15)16-8-4-7-11(12(18)19)17-9-10-5-2-1-3-6-10/h1-3,5-6,11,17H,4,7-9H2,(H,18,19)(H4,14,15,16) INCHIAUX=LXPKKRQVZORHTN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348378 SCANS=5351 50.456779 33392.5625 50.716648 38543.765625 59.814999 35226.832031 80.157158 33912.984375 92.047348 40041.4375 92.550957 130818.726562 104.199417 39136.710938 109.060677 41178.710938 121.026016 56055.707031 129.849289 45125.726562 135.052811 77567.757812 138.052399 439366.03125 152.079163 217549.25 152.103012 43222.265625 155.057465 36178.453125 162.063629 5902857.0 163.047729 70288.15625 178.082413 484724.0 180.074127 3822635.75 182.094727 211552.1875 190.215912 39971.546875 196.093292 119819.914062 200.104431 438562.1875 209.105103 84379.109375 210.088486 137960.359375 219.070221 66479.789062 227.115204 7741487.5 228.099152 8886116.0 241.141678 89603.210938 243.157516 47352.785156 245.126694 164513.71875 246.073242 61028.296875 251.1241 46420.203125 252.111038 48711.8125 253.094864 70945.601562 269.136932 10526488.0 270.121063 909338.75 287.14743 9875731.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H14N2O3/c12-10(14)6-9(11(15)16)13-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H2,12,14)(H,15,16) INCHIAUX=IYPFHQCBXITDFG-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348379 SCANS=5352 63.206379 10761.689453 65.03949 14368.862305 66.042603 12154.710938 68.752403 13296.171875 84.260857 11984.105469 86.097099 157146.6875 87.055763 10922.46582 87.100449 114823.65625 91.039787 23084.324219 91.042824 51625.3125 91.054787 9368403.0 91.066742 60312.050781 91.080063 18683.205078 92.039261 17752.646484 92.046051 73488.164062 92.048569 50754.714844 92.058083 9805431.0 92.06781 35666.359375 92.070229 73191.203125 92.077072 17621.169922 92.083672 15849.138672 92.550171 88776.539062 121.084541 16413.533203 130.086029 60136.898438 131.089676 41694.386719 164.07045 194475.578125 164.08345 20518.597656 176.143204 169037.59375 177.103226 120177.429688 177.146713 1819540.75 178.086533 35129.269531 206.080307 19543.285156 214.022171 12428.506836 223.107834 356652.375 223.152039 5634917.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348380 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H14N2O3/c12-10(14)6-9(11(15)16)13-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H2,12,14)(H,15,16) INCHIAUX=IYPFHQCBXITDFG-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348380 SCANS=5353 55.162891 21889.123047 60.045109 34608.828125 62.25679 20461.367188 65.039589 46525.371094 82.574821 27039.808594 87.055939 244591.703125 88.040108 27459.601562 90.977287 72374.773438 91.02935 36332.9375 91.04274 127706.328125 91.054787 17798210.0 91.077003 28487.634766 91.980476 35162.902344 92.550636 76316.289062 93.325417 24463.90625 108.081261 73587.335938 118.065163 59406.332031 131.04512 38755.242188 140.514969 29450.111328 160.075806 98067.382812 164.07045 3398978.25 177.079453 37841.253906 177.102112 2218756.75 178.086044 573396.75 202.738998 33457.234375 206.081223 370992.34375 217.331451 26860.871094 223.062271 37944.0 223.107544 6392819.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348381 PEPMASS=245.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H14N2O3/c12-10(14)6-9(11(15)16)13-7-8-4-2-1-3-5-8/h1-5,9,13H,6-7H2,(H2,12,14)(H,15,16) INCHIAUX=IYPFHQCBXITDFG-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348381 SCANS=5354 53.13253 29616.3125 64.071426 28306.001953 67.003441 39657.984375 71.097122 30184.007812 75.970703 27462.273438 92.548172 51585.417969 92.553337 58135.667969 109.037514 304829.3125 110.021431 181859.75 110.045189 264778.1875 120.990051 255546.25 128.668854 32708.529297 138.016068 3969157.25 142.062698 1230958.5 156.078201 1766655.875 160.073059 219295.109375 186.052383 9416990.0 186.086929 59790.898438 200.068619 134504.21875 204.062653 82884.335938 210.052658 157981.03125 227.0793 58168.75 228.06308 102388.273438 245.037552 58347.972656 245.089401 12842140.0 245.142319 107229.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016348382 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)6-9(11(15)16)12-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=RKSKSWSMXZYPFW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348382 SCANS=5355 50.016201 1999.0896 52.612251 1879.243896 54.286709 1774.958008 54.798328 2495.332031 61.906342 2260.819336 65.039337 2705.365723 70.065971 17938.464844 71.069237 6415.157227 71.98288 4225.964844 74.060699 9107.750977 75.064377 2813.030273 84.694366 2020.55835 86.015411 3207.051514 90.977119 3409.517334 91.029488 3010.967773 91.039543 3573.274658 91.042862 10254.313477 91.054787 1760851.625 91.066742 10167.080078 91.069702 3610.861328 92.05349 2492.66626 92.05806 108178.765625 92.064011 3562.223633 92.551399 15147.716797 92.981216 4721.627441 93.568092 2041.588989 113.963913 6354.970703 114.055351 6087.357422 115.058571 4369.317871 116.070831 20920.144531 116.082047 109815.289062 117.072884 4629.223633 117.078873 8316.49707 117.085693 59968.433594 119.049507 7031.827148 120.052467 12248.092773 123.044273 11410.149414 124.047394 23347.193359 126.907204 2229.568115 131.974289 8444.842773 132.029205 5100.45752 132.080643 2816.997314 133.088715 3745.411133 136.075684 49033.984375 137.079117 132655.296875 141.958679 4795.742676 147.0439 7135.927246 148.047455 20121.539062 149.115509 5281.917969 155.975067 5456.923828 157.39064 2248.69043 159.969009 22057.460938 160.03421 11458.84375 160.113007 3606.009766 161.037979 37513.558594 161.115341 24446.791016 164.070663 20020.376953 164.181747 2300.709961 165.054565 41936.585938 166.057938 143309.015625 177.955933 3211.123047 178.086334 19861.908203 182.081116 20897.228516 183.08461 82501.929688 200.971939 7183.305176 206.11702 5897.57373 206.136765 59772.65625 207.120758 178410.6875 224.06665 23465.027344 224.091385 273208.09375 224.109894 8766.348633 224.146942 23427.935547 224.159286 17991.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016348383 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17) INCHIAUX=IHSNQUNHINYDDN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348383 SCANS=5356 51.375408 1811.655029 56.26593 1747.892212 58.649448 1734.979858 65.039177 4626.781738 88.112198 2353.000977 91.042824 11875.982422 91.054771 1840347.0 91.066681 9444.28125 91.077309 2861.226318 92.058182 20880.152344 92.551514 3026.064209 102.055359 15793.205078 104.053284 1925.203735 114.414307 2088.492432 132.081604 3509.002197 133.03212 5970.802246 135.846252 2226.188721 146.044907 7133.847656 155.97493 2442.144287 164.070297 17825.90625 178.06871 72274.039062 178.086426 130766.226562 179.089752 14371.608398 192.084381 6346.196777 192.101456 4961.741699 193.163055 3953.486572 201.294037 2602.85376 210.058029 33095.40625 210.075562 3418.262695 221.100159 2812.812256 221.13504 4414.171875 223.065811 63953.464844 238.089127 376731.03125 238.108215 336404.4375 255.616104 2281.466064 END IONS BEGIN IONS TITLE=CCMSLIB00016348384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17) INCHIAUX=IHSNQUNHINYDDN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348384 SCANS=5357 51.023911 5425.108887 51.841259 3166.011963 65.039429 10303.948242 73.480759 3725.813477 74.884956 3401.494141 75.615883 3974.847656 75.997131 3677.754883 78.502411 4425.325195 82.146767 3867.32666 84.044922 9829.15332 85.765823 4512.493164 91.042938 26380.958984 91.054787 4361372.5 92.052094 5381.088379 92.053787 4867.379883 92.058067 274052.71875 92.064018 7655.769043 92.551758 21248.998047 102.055054 26399.552734 107.031822 4015.680664 128.033798 8125.560547 130.049911 119195.75 131.05336 36587.167969 135.657425 4090.285156 138.498825 4392.312012 142.050003 5935.595215 143.053101 5272.246094 146.044556 9701.253906 155.626465 5227.215332 174.09108 9738.180664 175.094589 37459.214844 176.06601 48239.9375 192.101898 135351.171875 192.120972 38243.078125 220.097046 48526.394531 221.079681 7767.686035 221.100174 110937.15625 232.422821 5168.095215 238.05307 31147.802734 238.106857 1610591.0 238.126328 132529.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c14-11(15)7-6-10(12(16)17)13-8-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17) INCHIAUX=IHSNQUNHINYDDN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348385 SCANS=5358 66.816513 3028.86499 78.367088 3596.294678 89.259712 3275.615234 91.055367 4280.641602 92.54818 5945.603516 92.554321 12608.851562 104.383347 3696.599854 109.503983 3446.556641 116.238327 3425.439453 124.037872 4597.114746 153.016312 7238.235352 169.035095 6810.318359 214.084122 12371.830078 214.134018 12348.043945 242.078293 902813.375 243.082184 12494.172852 260.088684 282781.65625 260.13559 8784.883789 269.992249 4020.266357 281.22821 3829.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016348386 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348386 SCANS=5359 63.10973 2059.975586 68.534737 1914.25647 70.06575 2909.362061 76.516327 1764.794189 91.054703 755509.125 92.058029 19841.832031 92.551613 3617.691895 102.055298 7315.077637 108.080872 3601.735352 112.01857 2219.708984 116.070663 3569.715332 118.065376 10578.919922 130.049942 4182.145996 130.065674 4530.29834 130.086044 5563.564453 132.089386 2656.897949 145.060577 5153.61377 160.075836 3971.813965 160.112183 3646.199707 169.631256 2499.161865 177.10202 107945.203125 178.073776 10355.799805 178.085983 546182.6875 178.11853 3209.859863 182.104095 3421.113525 187.123611 4052.818848 192.101898 3173.072754 192.119278 2461.108154 193.179138 2509.407227 215.901474 2155.579102 220.096893 29278.261719 220.131866 16343.037109 237.075912 10058.066406 237.123184 326487.0 237.145462 25183.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016348387 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348387 SCANS=5360 50.424831 1542.900391 52.87122 1480.247803 65.887032 1762.020142 70.06588 10003.138672 71.287628 1672.080933 72.232803 1751.866089 78.480728 2338.200928 84.08123 3720.791748 88.06163 2261.290283 91.054749 383072.28125 92.058113 8259.904297 92.550484 8989.405273 102.055153 2317.665771 109.576523 2059.73877 114.055458 2102.464844 118.064682 2526.87915 120.081223 3612.15918 123.173248 1777.443359 128.070435 8876.771484 130.049896 35809.480469 130.064957 3737.489258 130.086227 29547.009766 142.049881 3801.60083 146.116302 2353.832764 160.112 26968.703125 173.254364 2067.270752 174.09111 14636.949219 177.102219 25317.144531 178.074173 2437.233398 178.086044 113955.671875 178.102173 2780.719727 187.122849 16712.519531 191.118103 16089.147461 192.101395 2701.409912 205.134018 4242.926758 216.763031 1972.085571 219.148804 5833.126953 220.097717 45725.804688 220.132721 108226.992188 237.076614 8263.612305 237.123245 137362.109375 237.141647 2860.075684 237.159683 17637.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016348388 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348388 SCANS=5361 50.016109 2043.444336 53.54932 1685.449707 53.577911 1934.887085 55.031311 1729.31311 55.223 1849.539795 62.550079 1977.196167 65.039253 4041.513672 69.948647 2212.054443 72.879341 2281.513672 84.04509 14026.137695 84.081383 2310.479004 85.029053 5129.388184 86.518272 2233.339111 91.033081 2838.707031 91.043053 10444.753906 91.054817 1908093.0 91.066856 13354.123047 92.058273 3747.044922 92.55394 5133.507324 101.071457 18306.306641 102.055557 7173.600586 108.080994 13096.078125 114.055351 14448.376953 128.034515 5828.535645 130.049973 420915.8125 130.086212 14358.504883 132.081604 3428.161377 141.253189 2363.278564 142.049759 38768.324219 146.097137 2641.743896 147.200195 2154.179199 150.091171 2085.750732 174.091324 175262.53125 178.086243 28278.240234 191.099976 4922.032715 191.117844 173307.046875 192.101852 13569.402344 219.113052 4789.878906 220.09671 478572.96875 220.132477 11012.336914 237.12323 749574.75 237.16153 11150.211914 237.170502 3561.759521 END IONS BEGIN IONS TITLE=CCMSLIB00016348389 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348389 SCANS=5362 52.9716 1670.900269 55.082851 1894.115845 59.2799 2237.601562 60.828018 2068.361816 65.039467 2259.875244 70.065758 2912.214111 84.044922 11328.151367 91.054802 1483573.75 91.064011 10165.767578 91.066612 8400.863281 91.069817 2886.331543 91.080406 2814.467529 92.058022 20707.466797 92.548927 5656.64209 92.555031 3384.964355 101.071678 13398.580078 102.055267 7628.669922 108.0811 5799.302734 114.054947 10812.936523 128.034653 4940.020996 128.070801 3798.203125 130.049957 315392.34375 130.065689 8729.751953 130.086426 8011.328613 132.081329 3121.266357 139.469589 2284.112061 142.04982 31407.541016 160.111816 6443.808594 174.091293 133883.15625 178.086197 8950.254883 178.159149 2208.27002 187.122253 5369.101562 191.099899 5399.264648 191.117783 145279.96875 192.10199 8949.561523 219.111984 5298.824219 219.149734 4767.950684 220.096695 393107.875 220.132614 32818.125 237.075211 3924.128174 237.083221 4977.85791 237.123276 597272.125 237.144241 21351.960938 237.185776 3252.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016348390 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348390 SCANS=5363 53.55426 1555.553955 70.065948 1601.625122 70.801941 1871.676514 72.081757 1874.928467 72.974503 1604.838379 77.368828 1525.100464 84.081413 17725.914062 88.396156 1608.282593 91.054764 148266.671875 92.552032 1818.414917 125.554817 1881.89624 128.07077 3467.332031 130.050034 21112.707031 130.086365 15868.930664 172.977554 2202.533936 174.091629 12022.421875 174.128067 8294.834961 191.117722 12730.494141 206.117126 3584.819092 219.149017 6298.248047 220.096954 34540.910156 220.132568 34808.167969 237.12352 56661.875 237.15921 39212.039062 237.214005 4097.620605 END IONS BEGIN IONS TITLE=CCMSLIB00016348391 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348391 SCANS=5364 51.514759 1623.795166 55.980709 1536.491699 56.681122 1505.883667 59.820999 1624.277588 66.990623 1664.94165 72.081703 1947.093262 79.07164 2116.389404 84.08149 12316.117188 91.054787 99195.40625 92.552567 11324.554688 116.070877 2983.318848 121.578773 1835.689575 128.070724 2984.205078 130.049896 5464.65332 130.08638 11247.797852 172.976486 2950.260254 174.090927 4447.160645 174.127441 5937.618652 189.342072 1986.171143 192.137405 2400.41748 206.117767 2856.114014 219.149719 2323.632568 220.096893 5904.183594 220.132843 27103.402344 220.151901 2966.004883 237.124512 9395.431641 237.159698 33214.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016348392 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:2611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348392 SCANS=5365 50.134399 1586.690308 56.725849 1481.604858 61.436821 1604.163452 66.169853 1591.652344 74.900963 1653.193359 82.94297 1727.505127 83.63765 1784.552856 84.081284 8443.118164 86.670174 1762.674805 90.977219 2042.604858 91.054764 82273.320312 91.06044 3941.381836 92.553558 2012.214478 114.723999 1868.062256 116.07074 1952.202759 122.096443 2172.474121 128.070435 2307.985352 130.049622 10141.432617 130.086441 11355.509766 149.116104 2135.624756 155.626617 1786.352905 166.887878 2033.071777 172.976578 4310.439453 174.091721 4221.631348 174.127213 2535.6521 175.667603 2321.692871 183.27832 1984.432251 191.116348 2465.104492 192.137985 1977.212891 219.149841 3149.437256 220.097183 11441.589844 220.132782 17400.103516 228.594971 1774.178345 237.123291 16482.724609 237.159485 22239.851562 237.21286 4442.519531 254.61586 2056.586914 256.338379 2062.528809 END IONS BEGIN IONS TITLE=CCMSLIB00016348393 PEPMASS=259.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)7-6-10(12(16)17)14-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=BBUJGGQUSKNINS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348393 SCANS=5366 51.715111 16044.692383 53.170422 13907.163086 60.27298 17960.240234 67.241791 17217.998047 81.019058 103165.515625 86.015213 44741.511719 92.552513 28492.736328 97.110718 17819.664062 108.557869 17370.701172 123.053131 44217.890625 124.037041 557091.25 124.060944 46562.554688 152.031891 260923.421875 152.932755 19535.794922 154.022491 20249.0625 197.105011 385477.6875 214.083542 58470.652344 241.094406 9039695.0 241.145081 56862.363281 241.564926 19400.457031 242.078491 2782497.0 259.105042 3485969.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccccc1 INCHI=InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12) INCHIAUX=KGSVNOLLROCJQM-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348394 SCANS=5367 50.016159 3111.349121 50.247009 1615.637085 51.024071 7139.702637 54.757271 2181.494629 59.7868 1766.170654 63.023579 4128.75 65.039207 19659.943359 65.041687 1866.057007 65.229927 2191.325928 66.617577 1862.365112 89.038948 3590.177002 90.04731 4429.896973 91.028923 7304.87207 91.039543 15137.732422 91.042908 49900.988281 91.045502 43041.84375 91.054787 7094552.0 91.064056 31032.001953 91.066727 38835.71875 91.070221 16500.248047 91.077133 10540.674805 92.548111 4688.163574 92.55439 8783.431641 103.054787 3969.209961 107.049278 4531.431152 120.065437 3976.391602 120.080948 193954.9375 121.064919 12931.075195 131.049149 6505.418945 132.080872 10620.337891 136.112457 2638.785156 164.142975 5946.605469 166.086197 283500.03125 166.122681 10591.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016348395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccccc1 INCHI=InChI=1S/C9H11NO2/c11-9(12)7-10-6-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12) INCHIAUX=KGSVNOLLROCJQM-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348395 SCANS=5368 61.265709 1413.618286 64.592133 1530.654053 65.039192 1856.543945 66.958214 1473.243408 68.715134 1520.029297 72.383797 1560.216187 83.960152 1525.432251 87.068047 1611.661133 89.76812 1504.500366 91.043159 4598.397461 91.045418 3740.413818 91.054764 833903.0625 92.550346 5862.444824 120.08091 59715.585938 120.136009 1715.226685 121.064903 40822.21875 124.087013 20773.689453 125.071587 1923.573975 125.082047 2115.324463 128.533401 1748.197144 131.049362 2578.427246 132.080872 2533.524414 136.093643 1929.727661 166.086441 40686.628906 166.097778 8112.316895 166.110718 2790.331543 166.122284 16985.207031 166.134277 3051.971924 END IONS BEGIN IONS TITLE=CCMSLIB00016348396 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c1-10(2)13(14(18)19)16-12(17)9-15-8-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=PXIYBAURHXHMLW-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348396 SCANS=5369 51.02396 393666.875 52.090191 250773.5 59.131809 267823.15625 65.039383 603421.875 66.287567 347252.09375 67.846397 281735.59375 70.225807 245014.640625 72.081543 2407082.25 72.283302 299300.8125 91.054787 221785776.0 91.066757 1524950.75 91.076958 337099.25 92.551086 873050.5625 107.66996 301013.78125 118.086472 5616901.5 120.080971 152799296.0 127.086731 2146699.5 129.10228 9014958.0 145.432632 303028.125 157.097183 2223658.5 166.086517 341535.375 173.092453 784694.5 176.073761 296960.3125 184.23671 293248.5 208.133209 3534646.25 219.148972 8684228.0 247.143631 337056.59375 265.096191 696347.75 265.154449 119242856.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348397 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c1-10(2)13(14(18)19)16-12(17)9-15-8-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=PXIYBAURHXHMLW-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348397 SCANS=5370 52.646549 281631.125 65.039467 565092.625 66.287804 297375.125 71.323433 283946.9375 72.08152 3236703.0 72.736839 297295.8125 91.054787 239334912.0 91.06675 1518198.875 92.548973 340160.28125 92.55365 518703.125 118.086601 5179407.5 120.063293 905319.125 120.080978 160606752.0 120.099159 1130867.875 127.086807 2087493.375 129.10231 9044260.0 152.209595 347620.59375 157.097031 2475496.5 173.092056 965997.8125 208.133209 3943694.5 219.149017 8757507.0 261.249634 325619.25 265.096191 749890.6875 265.154449 121578080.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348398 PEPMASS=287.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N2O3/c1-10(2)13(14(18)19)16-12(17)9-15-8-11-6-4-3-5-7-11/h3-7,10,13,15H,8-9H2,1-2H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=PXIYBAURHXHMLW-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348398 SCANS=5371 50.668701 4360.80127 52.6049 3717.042725 55.798531 3919.624268 71.783096 9585.913086 91.054741 10495.103516 92.549896 8204.643555 95.803848 5401.725586 120.08065 5417.697754 140.068069 181677.90625 142.062378 23678.763672 178.260818 4846.599121 188.068039 1379687.5 196.081772 15337.300781 218.375916 5194.583496 237.499817 4601.891602 287.1362 2982648.5 287.187531 17466.496094 287.202606 18477.929688 287.221832 8846.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016348399 PEPMASS=246.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccccc1 INCHI=InChI=1S/C13H15N3O2/c17-13(18)12(6-11-8-14-9-16-11)15-7-10-4-2-1-3-5-10/h1-5,8-9,12,15H,6-7H2,(H,14,16)(H,17,18) INCHIAUX=FOYXZVHDLXZETB-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348399 SCANS=5372 50.028919 168724.109375 55.774689 121877.34375 57.852089 121770.320312 61.5298 209137.203125 83.060997 4576960.0 86.0075 130854.984375 91.054764 42023996.0 91.066452 229506.484375 92.553673 395246.875 95.060806 1627348.375 97.658073 130597.570312 106.065338 656065.0 107.060448 321490.28125 109.06356 812047.6875 110.064003 224543.015625 110.071571 6282441.5 110.077362 114185.398438 110.079453 167167.390625 118.065323 608824.6875 120.081047 793314.9375 122.071327 203405.53125 137.058502 165904.859375 144.080704 211834.265625 146.060013 1140641.5 155.06897 614366.4375 157.075943 407236.25 158.185577 154088.921875 171.091431 647299.5625 172.099945 311694.96875 173.107544 259640.109375 183.091751 610709.25 185.107407 1711593.0 188.070618 2686771.25 193.435852 170024.453125 200.079224 561827.9375 200.118103 95098960.0 201.102142 322180.625 202.133698 5082921.5 205.096695 580827.625 220.912918 172628.65625 228.113754 300082.34375 246.070847 513424.5 246.123444 72157080.0 246.175873 583047.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348400 PEPMASS=208.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1ccccc1 INCHI=InChI=1S/C11H13NOS/c13-11-10(6-7-14-11)12-8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2/t10-/m0/s1 INCHIAUX=FFWADIYBNOHDJA-JTQLQIEISA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348400 SCANS=5373 51.023849 460033.75 56.047642 585583.6875 56.050381 10948552.0 65.039467 1314911.0 72.081543 1869464.75 91.032509 669558.4375 91.0429 2763501.0 91.045479 2867077.5 91.054771 517196832.0 91.066818 3669664.0 91.073128 577901.5 91.080017 581731.1875 91.947823 377594.34375 92.549179 708762.3125 92.554611 795959.4375 106.065483 544804.75 116.070839 1495972.875 119.971107 330348.125 128.763 375801.0625 137.041885 49708764.0 162.127579 18997772.0 165.3284 336752.4375 169.983215 359119.0625 180.083969 127619856.0 180.810242 410991.5625 208.058563 562233.8125 208.079056 18392476.0 208.112015 782741.4375 208.133057 50700068.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348401 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1 INCHIAUX=GPAVORZIWQTJJQ-JQWIXIFHSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348401 SCANS=5374 51.771149 153506.0625 54.81168 164444.828125 63.56004 204690.90625 65.039284 483955.15625 67.33403 174009.640625 78.652847 204671.984375 86.097023 2943045.25 91.042664 1117828.0 91.054779 190947664.0 91.06649 1164950.0 91.076927 258173.203125 92.551628 1102142.875 97.18644 216711.375 105.429367 212458.734375 115.573372 199394.328125 123.898102 256114.671875 130.08609 1192313.625 176.127106 339624.53125 176.14328 20956030.0 181.350372 217709.796875 190.448914 210575.734375 194.100204 339337.8125 221.866516 200605.40625 222.148621 51762536.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348402 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-3-10(2)12(13(15)16)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16)/t10-,12-/m0/s1 INCHIAUX=GPAVORZIWQTJJQ-JQWIXIFHSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348402 SCANS=5375 51.02383 335638.0625 55.5364 382221.34375 58.218151 348697.96875 65.035782 332075.25 65.039383 1038357.0 78.647919 423767.21875 79.359612 382619.71875 86.097069 5725492.0 89.039291 415042.9375 90.016701 377272.0 91.054802 318860992.0 91.064056 2057494.0 91.066353 1631838.25 91.079552 460543.4375 92.548714 837412.875 92.554771 847856.8125 110.866699 435045.3125 130.085876 1953547.75 176.127335 849894.75 176.14328 37765616.0 180.642944 377839.75 182.578522 361803.21875 193.067703 449672.875 222.148666 101073344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348403 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=GFQYFRTWQLDRCH-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348403 SCANS=5376 52.545132 110446.414062 53.615028 97633.40625 55.032619 177123.03125 65.039467 104574.484375 73.638847 103596.742188 82.065666 514113.46875 84.081352 17398818.0 86.09684 204359.546875 91.042809 441608.65625 91.050217 810800.4375 91.05471 65609112.0 92.552872 421513.84375 107.368446 113320.992188 108.080818 264280.875 112.076042 385832.90625 128.070557 4092911.75 130.086212 13539412.0 146.104996 152667.796875 159.710556 144592.828125 174.111786 187097.171875 174.127518 10487397.0 182.000656 153224.546875 191.154144 895060.75 192.138458 1211382.5 196.948105 120007.882812 201.138565 272437.1875 219.132507 119700.226562 219.148926 5696712.5 220.132904 48265648.0 237.159332 33363738.0 237.57048 119819.257812 259.917389 127350.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016348404 PEPMASS=259.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-9-5-4-8-12(13(16)17)15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=GFQYFRTWQLDRCH-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348404 SCANS=5377 64.784409 66517.148438 80.31752 32770.546875 92.549332 73645.390625 92.554977 76384.65625 102.657204 42693.222656 129.042145 38083.683594 134.057266 62986.207031 138.751862 43555.984375 152.068085 1968451.625 152.080688 75043.804688 182.793945 36771.148438 213.136078 120039.046875 241.130737 426735.90625 242.114838 1086325.125 259.069275 64524.371094 259.084198 205320.421875 259.141357 30630228.0 259.186432 138381.515625 259.197937 196815.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016348405 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-12(13(16)17)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=QHFWIZMMKPGTRI-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348405 SCANS=5378 52.545132 110446.414062 53.615028 97633.40625 55.032619 177123.03125 65.039467 104574.484375 73.638847 103596.742188 82.065666 514113.46875 84.081352 17398818.0 86.09684 204359.546875 91.042809 441608.65625 91.050217 810800.4375 91.05471 65609112.0 92.552872 421513.84375 107.368446 113320.992188 108.080818 264280.875 112.076042 385832.90625 128.070557 4092911.75 130.086212 13539412.0 146.104996 152667.796875 159.710556 144592.828125 174.111786 187097.171875 174.127518 10487397.0 182.000656 153224.546875 191.154144 895060.75 192.138458 1211382.5 196.948105 120007.882812 201.138565 272437.1875 219.132507 119700.226562 219.148926 5696712.5 220.132904 48265648.0 237.159332 33363738.0 237.57048 119819.257812 259.917389 127350.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016348406 PEPMASS=259.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-12(13(16)17)8-4-5-9-15-10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17) INCHIAUX=QHFWIZMMKPGTRI-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348406 SCANS=5379 64.784409 66517.148438 80.31752 32770.546875 92.549332 73645.390625 92.554977 76384.65625 102.657204 42693.222656 129.042145 38083.683594 134.057266 62986.207031 138.751862 43555.984375 152.068085 1968451.625 152.080688 75043.804688 182.793945 36771.148438 213.136078 120039.046875 241.130737 426735.90625 242.114838 1086325.125 259.069275 64524.371094 259.084198 205320.421875 259.141357 30630228.0 259.186432 138381.515625 259.197937 196815.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016348407 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2S/c1-16-8-7-11(12(14)15)13-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)/t11-/m0/s1 INCHIAUX=FOOSYQFGVYKUAE-NSHDSACASA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348407 SCANS=5380 51.023602 173914.671875 56.050362 1234664.5 60.469749 161560.671875 61.011421 374566.78125 65.039291 459396.9375 72.904716 188425.203125 74.024384 699001.0625 74.060799 1083382.625 75.02697 333497.0625 75.743233 179081.90625 84.044609 216596.28125 85.377907 167903.875 91.042809 1251836.0 91.054787 199034368.0 91.066727 1222984.625 91.077293 170073.78125 91.079498 192916.46875 92.552643 405066.1875 100.039658 493790.34375 102.037514 426605.96875 102.055359 26407568.0 102.069633 203381.421875 104.053223 1791391.875 116.070862 550968.25 127.931381 161394.875 131.017212 183651.75 133.031784 8262746.0 137.041962 1014076.125 139.057831 311415.1875 146.096359 1344536.75 148.042648 390884.46875 180.084137 5264481.0 182.366425 195433.6875 192.101776 729103.75 194.081421 226650.484375 194.084915 141851.046875 194.099701 7666444.0 223.078796 1534976.5 240.104996 60958960.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348408 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2S/c1-16-8-7-11(12(14)15)13-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)/t11-/m0/s1 INCHIAUX=FOOSYQFGVYKUAE-NSHDSACASA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348408 SCANS=5381 56.050282 283389.09375 65.039391 148801.796875 67.371803 69770.945312 71.54557 71508.3125 74.02433 202270.53125 74.060791 274491.875 91.054771 47613428.0 91.066406 268491.96875 92.54921 237511.84375 93.91629 75698.28125 100.039368 147374.078125 102.055367 7788424.0 104.053398 533275.3125 133.031738 2263208.25 137.041565 111236.945312 139.057175 136826.40625 146.09671 404560.875 180.083893 560414.625 192.101868 210791.09375 194.099686 2181074.0 223.078766 238116.09375 227.374451 91352.046875 240.105011 15664571.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348409 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2S/c1-16-8-7-11(12(14)15)13-9-10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)/t11-/m0/s1 INCHIAUX=FOOSYQFGVYKUAE-NSHDSACASA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348409 SCANS=5382 55.43148 455553.46875 56.050339 976142.9375 65.03933 865691.9375 74.024246 702380.1875 74.060867 1152871.5 75.787773 497005.09375 91.043159 1106260.75 91.054741 222265344.0 91.886887 608457.5625 92.549454 1046388.5 102.048538 1144897.75 102.055344 33792832.0 104.05349 2946767.25 105.701103 531733.4375 105.785507 642727.9375 111.467743 678624.75 120.58181 550259.25 128.595932 664404.0 133.031845 12086721.0 146.096359 1274314.125 151.040817 596489.5625 154.985443 679780.375 159.667786 601025.5625 169.932022 632172.8125 192.100784 1001443.25 194.099609 9113030.0 194.11586 960819.3125 223.077621 1373897.125 240.104889 71796272.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348410 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-11(12(15)16)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=VAWTXRIBGODTRO-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348410 SCANS=5383 70.065903 458477.96875 73.805267 3139.005371 77.038727 2699.583496 91.054764 953391.625 92.058121 35504.558594 92.552063 6103.632812 108.081047 47220.582031 113.071327 8656.907227 114.05529 58378.644531 116.053497 9600.953125 116.070831 1230032.875 116.087631 6527.45166 133.80899 2522.529785 135.55809 2738.708496 136.075729 3815.608887 160.112 132956.9375 160.125534 4796.80127 164.07019 22229.480469 165.054703 5331.246094 177.101822 13876.56543 177.14682 5942.325195 178.086594 3977.210449 178.12265 9468.287109 187.12291 8575.757812 195.102798 10526.999023 203.910187 3136.268555 205.133392 375090.65625 206.117416 777038.1875 223.10762 46014.648438 223.143738 575564.875 END IONS BEGIN IONS TITLE=CCMSLIB00016348411 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-11(12(15)16)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=VAWTXRIBGODTRO-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348411 SCANS=5384 51.282581 5326.953125 51.528809 14175.499023 60.423988 6065.939453 63.023571 6946.954102 65.039787 13217.709961 67.030724 6375.042969 68.050323 27561.652344 70.062592 12768.479492 70.065903 806650.8125 70.071457 8981.514648 71.982964 13725.844727 74.060822 83948.859375 75.480919 6239.736816 76.129883 6032.179688 86.015778 8352.24707 87.018494 8137.892578 90.977142 32149.695312 91.039833 16353.99707 91.042976 40716.484375 91.050133 82595.460938 91.054787 5345025.5 91.16674 8339.198242 91.980988 14312.071289 92.058319 21336.728516 92.551033 13243.791992 95.049301 10473.474609 95.27771 6647.088379 97.076469 7697.474609 102.072456 6320.022461 102.739319 7929.535156 108.081261 67689.75 113.071167 55789.957031 114.055237 426652.78125 116.061981 7234.143555 116.070847 1055277.125 116.082024 1355129.75 119.04921 111314.046875 120.081177 7512.751953 121.065132 11074.338867 123.044197 225451.71875 136.075653 1073908.125 147.032639 13331.579102 147.044006 151373.578125 148.112106 60295.234375 160.020966 8814.273438 160.034424 260736.875 160.111969 903300.875 161.039368 6688.674316 164.069122 9282.47168 164.10733 11163.708008 165.054504 1083120.75 165.066025 15638.883789 177.137802 25144.902344 182.081116 672036.125 182.095673 12177.46582 187.12233 11183.794922 205.133438 1934028.625 205.150436 31248.150391 205.173157 13391.319336 206.076401 22642.783203 206.094482 18040.824219 206.117447 5369212.0 206.13475 88726.375 206.147415 59042.175781 206.156555 48052.515625 208.393936 7598.410156 219.759567 8255.063477 223.107132 11597.280273 223.142075 848845.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348412 PEPMASS=245.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-11(12(15)16)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=VAWTXRIBGODTRO-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348412 SCANS=5385 74.353477 16200.99707 79.342117 13449.615234 82.113251 13921.239258 92.548126 48165.375 92.554703 73164.96875 122.182373 15571.058594 131.513824 18692.558594 138.05249 2597475.25 160.393707 17851.964844 166.513672 18403.724609 182.094299 50964.902344 200.103989 105502.601562 226.584946 18326.949219 227.115204 580752.6875 228.099243 2410802.75 245.125839 6151113.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348413 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-8-4-7-11(12(15)16)14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=UXIGEHTYLGLGJF-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348413 SCANS=5386 70.065903 458477.96875 73.805267 3139.005371 77.038727 2699.583496 91.054764 953391.625 92.058121 35504.558594 92.552063 6103.632812 108.081047 47220.582031 113.071327 8656.907227 114.05529 58378.644531 116.053497 9600.953125 116.070831 1230032.875 116.087631 6527.45166 133.80899 2522.529785 135.55809 2738.708496 136.075729 3815.608887 160.112 132956.9375 160.125534 4796.80127 164.07019 22229.480469 165.054703 5331.246094 177.101822 13876.56543 177.14682 5942.325195 178.086594 3977.210449 178.12265 9468.287109 187.12291 8575.757812 195.102798 10526.999023 203.910187 3136.268555 205.133392 375090.65625 206.117416 777038.1875 223.10762 46014.648438 223.143738 575564.875 END IONS BEGIN IONS TITLE=CCMSLIB00016348414 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-8-4-7-11(12(15)16)14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=UXIGEHTYLGLGJF-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348414 SCANS=5387 51.282581 5326.953125 51.528809 14175.499023 60.423988 6065.939453 63.023571 6946.954102 65.039787 13217.709961 67.030724 6375.042969 68.050323 27561.652344 70.062592 12768.479492 70.065903 806650.8125 70.071457 8981.514648 71.982964 13725.844727 74.060822 83948.859375 75.480919 6239.736816 76.129883 6032.179688 86.015778 8352.24707 87.018494 8137.892578 90.977142 32149.695312 91.039833 16353.99707 91.042976 40716.484375 91.050133 82595.460938 91.054787 5345025.5 91.16674 8339.198242 91.980988 14312.071289 92.058319 21336.728516 92.551033 13243.791992 95.049301 10473.474609 95.27771 6647.088379 97.076469 7697.474609 102.072456 6320.022461 102.739319 7929.535156 108.081261 67689.75 113.071167 55789.957031 114.055237 426652.78125 116.061981 7234.143555 116.070847 1055277.125 116.082024 1355129.75 119.04921 111314.046875 120.081177 7512.751953 121.065132 11074.338867 123.044197 225451.71875 136.075653 1073908.125 147.032639 13331.579102 147.044006 151373.578125 148.112106 60295.234375 160.020966 8814.273438 160.034424 260736.875 160.111969 903300.875 161.039368 6688.674316 164.069122 9282.47168 164.10733 11163.708008 165.054504 1083120.75 165.066025 15638.883789 177.137802 25144.902344 182.081116 672036.125 182.095673 12177.46582 187.12233 11183.794922 205.133438 1934028.625 205.150436 31248.150391 205.173157 13391.319336 206.076401 22642.783203 206.094482 18040.824219 206.117447 5369212.0 206.13475 88726.375 206.147415 59042.175781 206.156555 48052.515625 208.393936 7598.410156 219.759567 8255.063477 223.107132 11597.280273 223.142075 848845.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348415 PEPMASS=245.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H18N2O2/c13-8-4-7-11(12(15)16)14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9,13H2,(H,15,16) INCHIAUX=UXIGEHTYLGLGJF-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348415 SCANS=5388 74.353477 16200.99707 79.342117 13449.615234 82.113251 13921.239258 92.548126 48165.375 92.554703 73164.96875 122.182373 15571.058594 131.513824 18692.558594 138.05249 2597475.25 160.393707 17851.964844 166.513672 18403.724609 182.094299 50964.902344 200.103989 105502.601562 226.584946 18326.949219 227.115204 580752.6875 228.099243 2410802.75 245.125839 6151113.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348416 PEPMASS=256.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccccc1 INCHI=InChI=1S/C16H17NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,18,19) INCHIAUX=PIVJVCRQCUYKNZ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348416 SCANS=5389 51.023979 463450.75 55.27943 358004.0625 56.671001 352282.90625 64.032257 459232.75 65.03643 463347.4375 65.039497 1910083.75 79.184647 420419.8125 88.039864 1335985.0 88.580513 510626.21875 90.086823 427390.9375 91.039818 915092.625 91.042702 3340009.25 91.054771 466928832.0 91.064087 2063914.125 91.066658 2484871.75 92.550392 750290.0 96.859261 459329.71875 98.338577 421916.65625 107.544968 422950.75 115.054672 792593.375 115.116623 442335.6875 118.065086 3818180.25 120.080902 8129749.5 132.080154 2258926.0 133.064819 558165.4375 136.578888 441842.75 161.059814 1813521.625 164.070374 15129464.0 165.069595 676235.6875 166.077316 713864.5625 178.077255 1055574.375 179.085114 1206455.25 181.08432 473919.0625 181.100998 27747624.0 181.11731 787386.4375 192.565903 425627.03125 193.101074 16959298.0 193.118591 601461.5625 193.452927 495276.875 197.096863 764389.625 206.73465 443026.34375 210.127502 84693776.0 221.095367 2183979.75 227.230576 424356.0625 239.106155 1509323.125 256.077423 898718.1875 256.132874 157869424.0 259.322723 443821.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348417 PEPMASS=256.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccccc1 INCHI=InChI=1S/C16H17NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,18,19) INCHIAUX=PIVJVCRQCUYKNZ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348417 SCANS=5390 51.023899 74832.765625 57.340919 54711.359375 65.039467 180299.375 67.04464 56580.417969 76.039871 78658.898438 88.039833 800924.3125 88.753288 64578.027344 91.032227 93147.601562 91.042763 465571.0 91.054764 70880080.0 91.066681 398353.5625 91.080254 82058.210938 92.548912 218765.015625 92.55497 134015.4375 115.054314 66535.070312 118.057602 49803.527344 118.065262 1411293.75 118.250214 72025.648438 120.080658 428481.96875 146.096695 100264.21875 164.070435 7192359.5 165.069763 211051.234375 166.077789 866965.5 176.173477 75434.375 179.084976 331656.53125 181.100952 15607509.0 192.102219 148023.40625 193.10112 476375.40625 210.127533 2750421.0 256.077209 179331.90625 256.087555 143639.46875 256.132843 29689772.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348418 PEPMASS=256.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccccc1 INCHI=InChI=1S/C16H17NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,18,19) INCHIAUX=PIVJVCRQCUYKNZ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348418 SCANS=5391 51.02412 290413.375 51.828522 264731.59375 52.53096 266171.71875 56.818722 257535.921875 59.678471 326298.90625 65.039543 1114019.0 79.51062 288647.65625 91.032951 575782.0625 91.039307 896350.5625 91.042976 1858967.5 91.045517 2040676.875 91.054779 331872704.0 91.066833 2253786.0 91.069794 516974.28125 92.550591 1054195.625 115.054573 769412.8125 118.065437 1115635.5 119.073334 497943.65625 120.081009 6477999.5 132.080902 1882900.875 133.064774 733249.25 161.059814 2029354.0 164.070343 2930724.0 178.078232 1131685.875 179.085617 579630.375 181.100861 560374.375 193.101074 15595267.0 197.09697 832039.125 203.084412 396587.0 210.127533 77800256.0 221.095795 2193840.75 239.106995 2113764.25 256.132874 107174408.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348419 PEPMASS=206.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccccc1 INCHI=InChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15) INCHIAUX=XNROFTAJEGCDCT-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348419 SCANS=5392 51.52866 261784.390625 52.080872 77903.03125 52.278439 90737.054688 53.046749 84971.007812 54.234779 106214.664062 56.96347 76949.265625 57.129429 84245.773438 62.1964 88195.0625 62.234051 88843.6875 62.614281 89513.375 62.824799 78690.429688 67.274277 91373.820312 68.050247 381022.0 68.135132 89116.414062 70.066048 414582.90625 70.691422 89007.40625 74.794533 103579.664062 75.334763 100225.242188 81.549263 100992.984375 91.039757 133400.515625 91.042999 445683.59375 91.054749 75518864.0 91.069878 144310.0 92.547974 113356.007812 92.553001 404276.8125 114.048973 122387.390625 114.055199 7341440.0 128.070862 130981.648438 160.098068 254278.75 160.111908 15334492.0 206.077209 697632.125 206.085632 453753.5 206.117386 96667096.0 206.149734 509533.75 206.157532 636356.625 206.169342 226323.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016348420 PEPMASS=206.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccccc1 INCHI=InChI=1S/C12H15NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15) INCHIAUX=XNROFTAJEGCDCT-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348420 SCANS=5393 51.528599 268167.78125 61.568321 77036.625 64.254578 72781.460938 65.039627 131297.21875 68.050247 271897.78125 70.065643 504960.34375 85.384323 104105.679688 89.039062 114733.0625 91.054764 68241784.0 91.066704 444854.6875 92.551369 410701.4375 114.055222 6441534.5 128.087692 84947.710938 132.773254 106982.007812 136.731018 111378.109375 145.782471 85515.570312 160.111938 15077986.0 206.065338 213698.3125 206.077011 671086.0 206.084915 393459.875 206.117401 96334456.0 206.149536 691977.4375 206.157578 754055.375 206.180161 160806.0 209.059692 91288.96875 220.849167 97677.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348421 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCc1ccccc1 INCHI=InChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14) INCHIAUX=CTSBUHPWELFRGB-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348421 SCANS=5394 50.016071 11523.970703 51.023899 15174.741211 56.575619 13072.256836 57.030941 10435.998047 57.278049 11559.216797 59.6563 12663.917969 65.039337 26376.195312 66.088966 11590.575195 91.032288 14601.607422 91.05481 13527354.0 91.06675 88981.578125 92.551483 41992.90625 104.034439 17391.910156 110.62413 13188.563477 129.666809 12426.576172 150.091217 119606.59375 178.086258 45494.957031 196.096848 1953281.25 196.128174 12916.626953 196.133743 19281.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016348422 PEPMASS=218.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCc1ccccc1 INCHI=InChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14) INCHIAUX=CTSBUHPWELFRGB-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348422 SCANS=5395 57.14959 1432.139282 61.62067 1570.903809 67.348541 1575.794678 71.982819 32624.683594 72.979843 3561.928467 72.986313 8979.708008 78.14798 1801.297241 86.015472 46529.164062 87.012413 5089.869141 87.018677 19855.490234 90.97718 10425.462891 91.054642 4455.501465 91.980469 3805.935791 92.550659 5778.544922 99.092072 2567.965088 170.058899 2104.338135 176.065598 23466.542969 177.069229 56898.527344 188.067886 8146.026367 200.068237 10442.677734 218.056625 2229.169434 218.078659 112282.234375 218.105728 4566.162109 218.164825 2465.481201 END IONS BEGIN IONS TITLE=CCMSLIB00016348423 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(13)10(11(14)15)12-7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=CNVHWCWOUHXSLK-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348423 SCANS=5396 51.023949 1987.596924 56.0504 13718.141602 65.03965 2940.415771 65.962067 1718.311035 91.054749 886692.0625 92.058052 137460.59375 92.548607 4159.389648 92.55455 4596.038086 93.061371 79015.382812 131.247711 1920.325684 132.080627 4461.05957 132.613342 1919.65979 138.0448 4475.040039 139.037659 58545.519531 139.048035 2748.529785 146.096283 3589.832275 162.126709 3944.763672 164.10556 6258.04248 164.133423 8222.976562 180.08313 8707.575195 181.087799 3574.418457 181.099991 16720.365234 182.063278 11094.753906 182.079071 141322.03125 192.068359 2789.197266 192.082748 27813.519531 192.100906 7655.044434 193.098007 3355.422852 200.025726 2246.017578 210.075851 20541.699219 210.093491 10723.819336 210.110138 63801.296875 210.126801 47298.300781 210.139664 25906.675781 210.21991 5619.174805 END IONS BEGIN IONS TITLE=CCMSLIB00016348424 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(13)10(11(14)15)12-7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=CNVHWCWOUHXSLK-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348424 SCANS=5397 50.582039 3204.319336 50.762642 1768.079346 53.843121 2243.548584 53.928242 2366.731934 65.039322 4083.188477 72.653381 2082.255615 74.060829 7506.473145 77.03968 2521.181641 87.244003 2053.53833 90.342918 2095.765869 91.039597 3091.334961 91.042793 11706.984375 91.054787 1844477.75 91.066711 10324.103516 92.058067 125524.328125 92.549004 6481.22168 92.555138 5013.124023 93.056503 1667.827515 93.061401 60847.945312 102.037727 3615.435059 102.055077 4055.42749 110.543694 2197.939209 118.049767 4018.219238 127.699409 2263.416992 132.080551 7050.880859 139.038208 13099.131836 141.338089 2338.513916 146.096481 7335.790039 152.024414 2546.066162 162.127396 6626.697266 163.131134 4605.52002 164.106796 35698.761719 164.13446 12876.884766 165.054382 5164.504883 180.084167 3218.314453 182.079193 33665.394531 186.670807 2572.972168 192.065781 3200.352539 192.083862 116003.265625 192.1017 53227.914062 193.101044 3471.424072 210.077637 3617.442627 210.096985 14073.753906 210.11203 396278.4375 210.133286 38167.320312 210.139587 42573.910156 210.172562 2191.156738 210.220383 5120.553711 END IONS BEGIN IONS TITLE=CCMSLIB00016348425 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(13)10(11(14)15)12-7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=CNVHWCWOUHXSLK-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348425 SCANS=5398 50.01606 834577.5 50.58189 771366.375 51.02383 772523.375 61.231129 738318.0 64.669952 662189.0625 65.039368 2214251.25 69.857292 660477.3125 74.060829 3687273.25 89.03878 1026047.5625 90.04731 811954.8125 90.64962 775136.375 91.042847 4677839.0 91.054787 803703168.0 91.066742 5202968.0 91.076912 964549.6875 92.550713 2705424.0 102.055222 3798094.25 104.227341 717122.625 106.193718 779624.3125 118.049927 1601037.5 129.898041 807682.6875 146.096359 3267707.5 164.106964 13614801.0 177.418976 806216.4375 192.083496 915284.1875 192.101685 22964282.0 194.71347 889424.375 202.596176 892286.875 202.696213 812589.5 210.112305 182495152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348426 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(13)10(11(14)15)12-7-9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=CNVHWCWOUHXSLK-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348426 SCANS=5399 65.832764 5257.499512 84.430443 5265.652832 84.97744 4959.21875 92.54995 19264.169922 92.555862 10732.491211 96.006126 8249.576172 97.013802 42179.765625 100.011597 5596.231445 112.460907 4941.650879 142.062439 9300.379883 158.093857 12765.647461 170.058334 12241.164062 188.068176 142314.6875 188.10437 64416.648438 191.876175 5560.791016 214.08371 150027.953125 217.750092 5556.910645 232.094223 582238.625 232.117844 12193.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016348427 PEPMASS=295.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1 INCHI=InChI=1S/C18H18N2O2/c21-18(22)17(19-11-13-6-2-1-3-7-13)10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,19-20H,10-11H2,(H,21,22) INCHIAUX=YJOWHGZQECXOGW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348427 SCANS=5400 51.023949 412111.6875 62.649422 362850.1875 63.023911 428480.4375 65.039391 415430.125 86.337379 446857.3125 89.039207 499042.46875 90.047249 481147.3125 91.043098 1176479.375 91.054771 193069648.0 91.066391 1112035.875 92.550507 1563300.75 92.555634 480213.28125 108.081146 1989403.0 115.054817 1722420.375 117.057571 1269653.5 117.070213 2538626.75 118.065323 13384619.0 118.388008 373002.6875 120.080757 407553.125 122.600983 519041.9375 130.057571 674647.6875 130.065155 48645148.0 131.07283 997676.1875 132.06044 2065371.625 132.080795 306346848.0 132.096863 1321799.75 132.101608 2042189.375 142.064941 2878431.0 143.072968 2694448.25 144.044601 2359928.0 144.069138 958353.25 144.072159 641763.4375 144.080688 30824376.0 144.092422 976650.75 146.047501 941378.25 146.059937 165654016.0 153.524933 419551.9375 156.080765 2109617.25 158.060425 1985080.375 158.083572 2975525.5 159.091537 5444841.5 160.075272 2027363.375 164.070419 73437952.0 166.086197 556095.5625 170.059891 9824489.0 174.170197 514012.15625 182.060577 1034130.8125 188.035507 3456594.25 188.04332 2381701.25 188.07048 459251616.0 188.098862 2066894.875 188.105881 3213911.25 190.377228 483846.90625 200.069809 2423309.75 206.096588 4933715.0 208.111954 8077540.0 217.089432 767351.3125 218.096237 40753676.0 218.118271 1013659.8125 220.111832 4459273.5 222.127518 11775337.0 232.11171 9222116.0 233.119766 604845.75 234.091782 867224.0625 234.127914 1796905.5 236.087753 481187.3125 236.10672 24090522.0 249.111893 668981.25 249.138382 16683635.0 255.445511 425910.3125 260.106567 1932284.625 278.11731 115556320.0 295.143768 114003784.0 315.856689 440964.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348428 PEPMASS=295.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1 INCHI=InChI=1S/C18H18N2O2/c21-18(22)17(19-11-13-6-2-1-3-7-13)10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,19-20H,10-11H2,(H,21,22) INCHIAUX=YJOWHGZQECXOGW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348428 SCANS=5401 65.039459 21623.457031 65.675507 21569.681641 65.765244 19465.283203 68.185043 22166.40625 80.805161 22561.085938 91.054733 7098252.5 92.550323 43866.152344 97.050812 23786.396484 108.081062 59378.734375 113.681374 29038.664062 115.054321 45639.296875 116.223877 29397.818359 117.057892 53932.171875 117.069969 97963.046875 118.065277 410433.8125 130.06514 1678314.5 132.060242 66345.710938 132.080765 11180460.0 142.064957 85203.453125 143.073059 102118.28125 144.044235 90702.328125 144.069199 59066.773438 144.080612 1192065.75 146.059906 6090353.0 156.080597 71599.554688 158.05986 85850.929688 158.08345 85357.65625 159.091263 182760.078125 160.075516 116312.945312 160.11171 91659.59375 164.070389 2584470.75 170.059982 364845.71875 182.059219 52840.195312 188.0354 125171.1875 188.042328 94614.75 188.070435 16873180.0 193.860397 28025.878906 200.07048 88272.71875 206.096436 204941.125 208.111572 286628.21875 217.087616 34215.984375 218.074692 46427.890625 218.096207 1500630.25 220.112122 197284.390625 222.127228 405563.5625 232.111496 356820.90625 234.12709 58252.714844 235.407654 28021.978516 236.106689 950637.9375 236.130447 50648.980469 249.138199 688572.3125 249.162582 48211.582031 260.106873 113045.210938 278.117249 4224141.5 295.143799 4393809.5 295.177338 145322.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348429 PEPMASS=317.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1 INCHI=InChI=1S/C18H18N2O2/c21-18(22)17(19-11-13-6-2-1-3-7-13)10-14-12-20-16-9-5-4-8-15(14)16/h1-9,12,17,19-20H,10-11H2,(H,21,22) INCHIAUX=YJOWHGZQECXOGW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348429 SCANS=5402 53.047058 1640.069458 63.113461 1842.417358 65.24601 1942.477417 80.089897 1928.563721 91.05468 8832.498047 92.551361 8119.649414 131.232651 1995.880737 142.062653 28195.064453 160.072784 8599.689453 160.344589 2393.320557 182.057388 24919.255859 186.039261 3430.589355 186.052383 157141.0625 210.052017 25192.871094 317.125549 123744.46875 317.163788 4734.78418 END IONS BEGIN IONS TITLE=CCMSLIB00016348430 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccccc1 INCHI=InChI=1S/C16H17NO3/c18-14-8-6-12(7-9-14)10-15(16(19)20)17-11-13-4-2-1-3-5-13/h1-9,15,17-18H,10-11H2,(H,19,20) INCHIAUX=WUTPXBXSEMJIDW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348430 SCANS=5403 53.795361 283359.09375 65.039383 764901.875 68.485329 392802.09375 77.883797 355961.40625 78.27565 363966.96875 84.114326 361105.6875 85.633636 319660.21875 87.873253 359741.40625 91.032516 514893.8125 91.042877 1649743.75 91.054787 267077216.0 91.069878 563908.9375 92.552406 2904720.75 106.379517 370401.78125 107.049316 528812.25 108.080849 1986800.0 119.049393 1648421.0 123.044037 2108127.5 131.048782 566903.875 133.064026 440466.40625 134.059845 742752.6875 135.044357 1056316.5 135.067917 1139415.625 136.075699 7262685.0 136.085419 338609.09375 147.044312 1845789.125 148.076035 886529.75 149.059875 1693218.125 159.044067 1443885.5 163.999954 367993.21875 165.05455 6542255.5 177.054642 12514383.0 180.065521 1026371.125 181.101547 918858.875 192.741302 391002.9375 195.079819 1762289.125 197.096054 2219178.0 203.930099 338390.84375 209.07515 417456.3125 209.095947 24524902.0 209.115997 789948.75 213.090729 10959363.0 226.099274 936898.5 226.122375 46392540.0 231.911331 351168.15625 237.090591 2689606.25 255.101318 25936442.0 272.127869 84728400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348431 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15) INCHIAUX=FJBAOZHBRMLMCP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348431 SCANS=5404 50.016159 372371.65625 51.023842 415325.78125 56.05035 5847334.0 61.42347 271587.4375 63.023739 446790.6875 63.195789 259830.703125 65.039513 1121017.5 72.08152 2662051.75 77.039337 326485.03125 91.032654 452061.59375 91.042877 2716661.5 91.05481 444207424.0 91.066772 2745696.5 91.080292 390087.5625 92.549973 1375819.875 103.05455 337867.71875 106.065018 461305.75 109.849869 320424.28125 113.505363 324898.875 116.07077 1381416.75 137.026413 376289.03125 137.041931 25902456.0 142.480743 402998.53125 149.581116 323255.25 162.127655 19064080.0 180.084015 73802520.0 208.079117 10817967.0 208.133133 66444152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348432 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-9(2)11(12(14)15)13-8-10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15) INCHIAUX=FJBAOZHBRMLMCP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch1_P1_F10.mzML:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348432 SCANS=5405 51.127781 1580.062744 51.775108 1562.232788 56.050339 20407.205078 56.965611 1848.283936 65.039238 3283.640381 68.373016 1763.483398 71.982964 2941.365967 72.081589 5817.426758 73.267036 1866.2677 84.960281 118190.507812 84.9655 4953.447754 91.054741 1344195.25 91.064018 9044.458008 91.066307 7362.946289 92.058273 3656.389893 92.553207 3177.471924 102.970657 41798.664062 102.977188 3423.621094 107.049469 13844.412109 109.064857 3261.99707 116.070862 7224.588379 120.080833 5402.050781 120.980927 34564.144531 121.065063 4217.646973 121.084297 5168.03125 125.986191 22749.439453 132.080933 2741.979492 137.04187 88852.375 138.991211 10009.875 140.068542 3325.9021 143.996704 113449.726562 150.09108 5436.762207 160.112289 4626.866211 162.00705 29636.919922 162.075989 2759.389893 162.090088 2367.444824 162.127518 91395.265625 164.107391 2336.90332 167.013046 9525.668945 167.091064 2735.790039 173.502518 2360.644043 180.071518 7066.109863 180.083939 367637.9375 191.123306 2766.355469 208.079239 62807.527344 208.112854 6825.59668 208.133301 326656.15625 208.166229 5025.585449 END IONS BEGIN IONS TITLE=CCMSLIB00016348433 PEPMASS=358.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C17H19N5O4/c23-8-12-11(24)6-13(26-12)22-9-19-14-15(22)20-17(21-16(14)25)18-7-10-4-2-1-3-5-10/h1-5,9,11-13,23-24H,6-8H2,(H2,18,20,21,25)/t11-,12+,13+/m0/s1 INCHIAUX=OFBJAGLROLWMEV-YNEHKIRRSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348433 SCANS=5406 56.527031 14452.277344 57.03437 11743.164062 58.078121 10228.905273 60.054859 11395.624023 63.638889 10297.419922 64.847618 12382.185547 73.029022 10500.860352 85.02916 18338.658203 91.054649 337281.75 91.060204 14622.115234 91.733437 10121.020508 92.549919 12826.15625 132.211441 12602.608398 133.049438 21844.414062 148.061493 24075.443359 153.671616 12350.501953 160.07901 41650.472656 161.082031 40869.449219 162.095108 61108.863281 165.441864 10265.439453 178.583466 13308.670898 213.139526 15543.958984 226.062653 43509.949219 226.108459 6630937.0 226.144226 29548.464844 226.154648 40102.515625 281.099121 12760.751953 358.149902 1459199.625 360.371826 12896.723633 END IONS BEGIN IONS TITLE=CCMSLIB00016348434 PEPMASS=358.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C17H19N5O4/c23-8-12-11(24)6-13(26-12)22-9-19-14-15(22)20-17(21-16(14)25)18-7-10-4-2-1-3-5-10/h1-5,9,11-13,23-24H,6-8H2,(H2,18,20,21,25)/t11-,12+,13+/m0/s1 INCHIAUX=OFBJAGLROLWMEV-YNEHKIRRSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348434 SCANS=5407 60.52504 10451.848633 63.055908 7610.399902 73.028923 15310.348633 73.344513 8405.393555 74.264374 7718.09375 83.058212 7555.776367 91.054733 1131754.875 91.05938 18434.076172 92.552094 38742.566406 99.044434 53773.527344 100.530472 10390.845703 117.054893 132452.78125 122.156937 9241.735352 129.633011 8514.165039 162.094437 10086.166992 164.056519 91202.242188 194.679657 9179.782227 205.538345 9994.40332 242.038345 15170.275391 242.051788 42048.949219 242.103302 7075028.0 242.155197 48714.507812 243.08783 16938.445312 268.779816 10767.466797 311.173187 9924.726562 333.953125 9051.830078 358.188232 10958.730469 381.324951 10351.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016348435 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1ccccc1 INCHI=InChI=1S/C14H13NO3/c16-12-8-4-7-11(14(17)18)13(12)15-9-10-5-2-1-3-6-10/h1-8,15-16H,9H2,(H,17,18) INCHIAUX=XYCSYJUXMJVGDQ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348435 SCANS=5408 50.015999 26837.507812 50.152161 11304.198242 51.023949 46906.011719 63.023731 25639.146484 65.039284 121192.890625 65.398529 15738.547852 75.673286 16215.489258 89.039001 32179.121094 90.047234 18173.744141 91.018944 18364.34375 91.02932 45000.238281 91.042763 277920.90625 91.045387 220588.921875 91.054779 49348920.0 91.064018 277929.125 91.066704 331340.3125 91.070091 113304.21875 91.073517 67597.53125 91.076752 61591.125 92.548576 27976.767578 92.554527 38152.714844 122.060242 252880.796875 132.080933 17533.576172 136.039276 2747096.5 148.038879 109477.835938 153.041779 57219.109375 166.049698 173071.90625 181.064545 107891.0625 186.216995 17349.037109 186.719452 15403.112305 200.106857 401840.3125 208.075287 20777.728516 209.059433 20924.537109 226.08609 1944169.75 227.130127 37898.46875 244.096619 4835101.5 249.478882 16833.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016348436 PEPMASS=165.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCc1ccccc1 INCHI=InChI=1S/C9H12N2O/c1-8(12)11-10-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,11,12) INCHIAUX=ONSISQQMGXJVNR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348436 SCANS=5409 51.188259 17299.689453 55.676079 18858.041016 65.039284 62688.746094 66.823517 20350.318359 69.412643 19644.091797 75.826073 25827.671875 91.02906 49988.574219 91.042923 161370.96875 91.045471 123669.789062 91.054764 25707472.0 91.066841 170320.4375 91.077057 31718.529297 92.55027 44178.929688 92.555283 26992.953125 99.339798 24772.283203 106.065376 84016.617188 110.353027 21700.734375 111.258186 22450.996094 123.09198 85691.960938 165.102158 451293.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348437 PEPMASS=226.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CNc2ncnc3nc[nH]c23)cc1 INCHI=InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17) INCHIAUX=NWBJYWHLCVSVIJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348437 SCANS=5410 56.52676 35295.15625 74.070908 40396.019531 74.096001 31134.410156 91.054764 5683041.5 92.551369 141673.296875 105.033546 39990.792969 123.488861 34138.941406 148.038986 145191.375 148.061829 359977.1875 181.064529 203217.828125 226.087479 1170936.25 226.108337 19925674.0 226.125809 338524.75 226.154907 172328.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016348438 PEPMASS=358.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348438 SCANS=5411 56.527031 14452.277344 57.03437 11743.164062 58.078121 10228.905273 60.054859 11395.624023 63.638889 10297.419922 64.847618 12382.185547 73.029022 10500.860352 85.02916 18338.658203 91.054649 337281.75 91.060204 14622.115234 91.733437 10121.020508 92.549919 12826.15625 132.211441 12602.608398 133.049438 21844.414062 148.061493 24075.443359 153.671616 12350.501953 160.07901 41650.472656 161.082031 40869.449219 162.095108 61108.863281 165.441864 10265.439453 178.583466 13308.670898 213.139526 15543.958984 226.062653 43509.949219 226.108459 6630937.0 226.144226 29548.464844 226.154648 40102.515625 281.099121 12760.751953 358.149902 1459199.625 360.371826 12896.723633 END IONS BEGIN IONS TITLE=CCMSLIB00016348439 PEPMASS=358.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=MRPKNNSABYPGBF-LSCFUAHRSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348439 SCANS=5412 60.52504 10451.848633 63.055908 7610.399902 73.028923 15310.348633 73.344513 8405.393555 74.264374 7718.09375 83.058212 7555.776367 91.054733 1131754.875 91.05938 18434.076172 92.552094 38742.566406 99.044434 53773.527344 100.530472 10390.845703 117.054893 132452.78125 122.156937 9241.735352 129.633011 8514.165039 162.094437 10086.166992 164.056519 91202.242188 194.679657 9179.782227 205.538345 9994.40332 242.038345 15170.275391 242.051788 42048.949219 242.103302 7075028.0 242.155197 48714.507812 243.08783 16938.445312 268.779816 10767.466797 311.173187 9924.726562 333.953125 9051.830078 358.188232 10958.730469 381.324951 10351.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016348440 PEPMASS=200.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NCc2ccccc2)cc1 INCHI=InChI=1S/C13H13NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14-15H,10H2 INCHIAUX=SRYYOKKLTBRLHT-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348440 SCANS=5413 65.03923 908715.0625 69.967392 427520.65625 83.309448 386144.40625 91.03273 602291.875 91.054764 314001824.0 91.06633 1836806.0 92.058113 769690.4375 92.548897 534434.6875 92.553917 704019.625 108.044533 706369.5625 109.05249 1783802.375 122.053612 323989.4375 122.060173 14241438.0 149.831284 403630.28125 182.377686 463021.15625 200.106781 21682364.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348441 PEPMASS=456.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCc3ccccc3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C23H25N3O5S/c1-23(2)18(22(30)31)26-20(29)17(21(26)32-23)25-19(28)16(14-8-10-15(27)11-9-14)24-12-13-6-4-3-5-7-13/h3-11,16-18,21,24,27H,12H2,1-2H3,(H,25,28)(H,30,31)/t16?,17-,18+,21-/m1/s1 INCHIAUX=MDFBNMVPAQCHBV-GKTUAVMOSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348441 SCANS=5414 50.684151 88588.976562 53.286751 56037.25 64.878143 52942.097656 70.065941 340264.875 73.180908 57467.0625 86.00663 77960.546875 91.054733 11289059.0 92.549019 101080.359375 92.554039 148269.5 93.425362 59263.859375 96.044868 109812.210938 108.081062 12383407.0 114.001038 9337234.0 114.037361 204372.328125 122.059937 89148.992188 134.036209 78905.390625 134.059937 1230560.125 137.005127 343721.1875 137.070419 188450.25 139.020706 125009.28125 139.086426 148874.6875 160.042526 973370.6875 162.054611 310388.09375 165.065704 683760.3125 167.080933 114224.46875 174.054245 66664.773438 178.032059 263005.8125 180.047318 1043857.0625 183.075302 116521.367188 187.500305 69774.359375 190.049667 548622.0625 193.060349 498383.53125 196.111832 98571.15625 206.027023 165349.546875 208.042465 3033753.25 208.062088 153916.765625 209.037308 77742.882812 211.05307 98633.15625 211.071075 1272747.875 212.106552 1612878.75 215.047623 125930.34375 216.101364 236631.09375 222.04567 142223.75 234.021713 655088.0 248.105286 79050.179688 255.042114 135366.984375 274.159729 69054.710938 275.084229 374057.375 277.099091 159998.3125 303.078918 154630.140625 305.093842 251874.3125 321.089813 512354.375 331.071198 95491.617188 349.085175 886723.0625 369.263489 79849.109375 388.361603 77107.523438 456.158234 1529296.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348442 PEPMASS=438.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=DWVANBHPEPSMOV-LSCFUAHRSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:2225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348442 SCANS=5415 51.146011 2082.891602 52.862438 2098.452637 56.52663 2508.180908 57.255939 2468.183105 63.813129 2451.319092 70.570503 2515.552246 71.285347 2274.496826 75.065407 2569.430908 84.459244 2373.519043 91.054703 72572.734375 92.551178 6145.401367 97.0289 14524.631836 121.576897 3466.260742 126.687302 2739.495361 136.061279 2725.418945 148.061615 4374.879883 168.170853 3540.152832 224.477692 3292.558838 226.0625 8852.938477 226.108444 1349551.375 226.14418 5497.080078 226.153488 5955.422852 302.542175 2821.692383 340.140015 5553.129395 438.116791 100554.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016348443 PEPMASS=460.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C17H20N5O7P/c23-13-11(7-28-30(25,26)27)29-17(14(13)24)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=DWVANBHPEPSMOV-LSCFUAHRSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:2163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348443 SCANS=5416 51.12188 5677.057617 68.376778 2269.195068 76.326317 2191.442627 78.484047 2760.767578 80.162827 2314.005615 86.798332 2616.194824 91.054672 5075.907715 92.549217 8114.675293 92.555008 5434.956055 97.028862 3569.944092 119.010437 37845.910156 120.966217 57785.628906 130.083328 2381.507812 153.123871 2783.055908 196.112045 5979.453613 226.108429 63211.539062 234.997604 42181.183594 248.090363 273349.75 248.117294 5728.804199 278.428711 2609.327881 318.203674 3363.396729 340.140289 56948.652344 362.121338 3638.729492 460.098541 99533.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016348444 PEPMASS=440.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C23H25N3O4S/c1-23(2)18(22(29)30)26-20(28)17(21(26)31-23)25-19(27)16(15-11-7-4-8-12-15)24-13-14-9-5-3-6-10-14/h3-12,16-18,21,24H,13H2,1-2H3,(H,25,27)(H,29,30)/t16-,17-,18+,21-/m1/s1 INCHIAUX=JPUVSLYKJDEXTK-DCXXXQMHSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348444 SCANS=5417 50.732479 250013.203125 51.794472 298282.84375 58.776169 273127.40625 63.007969 257494.765625 70.06575 484090.25 74.382988 335574.5625 91.054764 36976336.0 91.059914 619495.4375 92.554062 677543.4375 106.065491 3553796.75 108.081169 3586786.75 114.001373 2000482.375 114.037849 370472.625 118.065369 684485.0 146.060272 504733.59375 147.026123 308940.75 152.868744 313490.375 160.042633 2411698.5 164.053055 1479239.25 165.074753 1814386.75 174.054749 5666527.5 177.072952 2390011.0 179.084915 626999.5 192.047333 3972100.25 193.06105 433761.125 196.111969 71852264.0 211.071671 643046.4375 217.272964 319901.875 218.027344 335747.03125 218.642532 391162.25 250.088913 2555471.5 355.723938 349564.84375 395.142426 338573.59375 440.1633 23542304.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348445 PEPMASS=440.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C23H25N3O4S/c1-23(2)18(22(29)30)26-20(28)17(21(26)31-23)25-19(27)16(15-11-7-4-8-12-15)24-13-14-9-5-3-6-10-14/h3-12,16-18,21,24H,13H2,1-2H3,(H,25,27)(H,29,30)/t16-,17-,18+,21-/m1/s1 INCHIAUX=JPUVSLYKJDEXTK-DCXXXQMHSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348445 SCANS=5418 50.17503 100147.109375 60.154221 92387.984375 81.956787 112941.046875 91.054733 5722950.0 91.197418 101396.117188 92.549721 686957.9375 106.065407 410551.3125 108.081291 642738.25 114.00087 228329.25 115.622597 106239.234375 146.060913 140997.671875 149.460205 110309.132812 160.042877 321177.8125 164.05249 228946.359375 165.073151 371528.34375 174.054932 994911.625 177.073181 338408.625 192.048019 660170.6875 193.854523 104787.484375 196.111984 12649788.0 250.089432 416983.75 268.618042 173501.953125 301.484711 133397.8125 440.109985 86222.320312 440.163025 4029346.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348446 PEPMASS=462.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C23H25N3O4S/c1-23(2)18(22(29)30)26-20(28)17(21(26)31-23)25-19(27)16(15-11-7-4-8-12-15)24-13-14-9-5-3-6-10-14/h3-12,16-18,21,24H,13H2,1-2H3,(H,25,27)(H,29,30)/t16-,17-,18+,21-/m1/s1 INCHIAUX=JPUVSLYKJDEXTK-DCXXXQMHSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348446 SCANS=5419 53.217499 1987.787354 62.294498 2143.328125 91.054802 9489.798828 92.552803 9550.682617 102.165527 2483.129639 124.08622 2678.635254 130.062698 16542.498047 161.068359 2649.719727 182.024414 160157.453125 182.040817 5189.767578 193.216537 2696.081055 196.036728 45378.003906 196.111984 52844.058594 214.048935 5316.645508 218.093842 61526.257812 223.050964 6813.988281 267.040741 21020.988281 269.141968 4007.40332 277.094818 6065.464844 303.109741 30776.886719 311.081573 4866.033691 355.072479 4361.709961 390.159454 12023.321289 417.501678 2575.076904 462.145721 39579.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016348447 PEPMASS=214.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccccc2)cc1 INCHI=InChI=1S/C14H15NO/c1-16-14-9-7-13(8-10-14)15-11-12-5-3-2-4-6-12/h2-10,15H,11H2,1H3 INCHIAUX=LIJJGMDKVVOEFT-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348447 SCANS=5420 54.43314 783579.6875 59.990742 855080.9375 60.693909 830451.4375 62.726849 835712.5625 66.160683 749739.0625 86.663391 927125.75 91.039322 1548567.75 91.054749 309392608.0 91.726044 851067.25 92.549957 1188984.25 92.555298 879039.1875 101.007317 809647.125 104.452957 816884.25 108.044739 12096058.0 108.081139 1024352.8125 122.060181 58347504.0 122.06926 1950305.125 123.067993 356651264.0 123.086502 2317113.75 136.075623 20070862.0 177.036041 1106834.75 179.921707 918338.25 181.862213 972496.125 214.12236 106769792.0 214.14389 2086208.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348448 PEPMASS=202.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NCc2ccccc2)cc[nH]1 INCHI=InChI=1S/C11H11N3O/c15-11-12-7-6-10(14-11)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15) INCHIAUX=LHOUXFCFCBCKPY-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348448 SCANS=5421 51.242561 3721.370117 62.06081 9247.345703 65.892471 3947.584229 72.08152 12737.198242 79.549553 4392.402344 82.720482 5534.327637 91.054741 764539.0625 92.05822 16901.232422 92.548637 11724.536133 92.554863 15697.460938 93.061722 4943.444824 102.091766 80282.015625 102.965523 5226.355957 118.4543 4656.31543 123.116653 5954.337402 146.11731 6386.165039 166.158844 14410.650391 184.169342 34353.054688 189.102737 5347.911133 202.097336 729175.25 202.12767 8517.131836 202.139267 8802.09082 202.179947 762416.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348449 PEPMASS=454.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H20N5O8P/c23-12-10(7-29-31(26,27)28)30-16(13(12)24)22-8-19-11-14(22)20-17(21-15(11)25)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-24H,6-7H2,(H2,26,27,28)(H2,18,20,21,25)/t10-,12-,13-,16-/m1/s1 INCHIAUX=ZGDUJKYYGFAIMQ-XNIJJKJLSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:2679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348449 SCANS=5422 50.034161 1973.529785 56.23354 2261.196289 56.958439 2723.111816 58.27813 2199.101807 60.993519 2314.477051 64.854279 2074.851807 73.442101 2247.585938 91.054733 54192.484375 91.870903 2509.292725 97.028778 7866.446777 104.547089 2507.661865 107.661484 2867.029785 131.12326 2612.901123 138.643692 2670.832275 146.698624 2534.717285 147.888245 2499.780762 161.936035 2455.186768 164.055634 2854.373291 200.106644 2571.079346 242.103287 328841.375 311.97937 2557.199463 319.937225 2564.751465 426.008911 12671.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016348450 PEPMASS=476.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H20N5O8P/c23-12-10(7-29-31(26,27)28)30-16(13(12)24)22-8-19-11-14(22)20-17(21-15(11)25)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-24H,6-7H2,(H2,26,27,28)(H2,18,20,21,25)/t10-,12-,13-,16-/m1/s1 INCHIAUX=ZGDUJKYYGFAIMQ-XNIJJKJLSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348450 SCANS=5423 69.012878 2794.855225 79.72995 2876.91333 92.552872 2815.62915 119.010696 13934.225586 120.966202 13950.6875 129.901199 2504.202393 133.348145 2634.716797 177.904434 2898.645508 187.009705 2886.644043 234.997528 5239.267578 242.103745 5521.717773 264.056305 5078.113281 264.085205 143172.71875 366.900513 2791.143066 455.530762 2751.892578 476.093842 29109.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016348451 PEPMASS=374.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H19N5O5/c23-7-10-12(24)13(25)16(27-10)22-8-19-11-14(22)20-17(21-15(11)26)18-6-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,23-25H,6-7H2,(H2,18,20,21,26)/t10-,12-,13-,16-/m1/s1 INCHIAUX=OLFDXOUGVHUWCN-XNIJJKJLSA-N PUBMED=Benzaldehyde_Amine_batch4_P4_F10.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348451 SCANS=5424 50.610401 2832.8125 53.59388 3307.618896 55.131401 2861.842285 60.52552 4796.756348 74.070358 3348.752441 91.054718 257055.03125 91.06311 4463.412598 92.549438 4084.064453 92.554207 5851.745605 100.079407 3254.567871 113.088203 3699.337158 123.862244 3986.952637 136.06163 57256.839844 137.064957 3869.247803 138.880585 3364.474365 145.860535 4018.009766 150.09436 4672.413574 151.096909 3520.552246 164.056549 18636.927734 206.101349 4919.103027 208.791229 3421.830322 224.074799 4008.212646 225.077774 5936.703613 242.051544 12557.236328 242.103271 1844964.125 242.143417 9527.49707 242.153458 9291.212891 287.227722 3850.839111 346.199188 6683.352051 END IONS BEGIN IONS TITLE=CCMSLIB00016348452 PEPMASS=400.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1 INCHI=InChI=1S/C20H25N5O4/c1-11(2)13-5-3-12(4-6-13)8-21-20-23-18-17(19(28)24-20)22-10-25(18)16-7-14(27)15(9-26)29-16/h3-6,10-11,14-16,26-27H,7-9H2,1-2H3,(H2,21,23,24,28)/t14-,15+,16+/m0/s1 INCHIAUX=UYBPQAWEXYEABN-ARFHVFGLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348452 SCANS=5425 51.26038 2420.170654 52.01263 2482.517578 52.945271 2019.517212 60.56321 2278.839111 67.038307 3823.056641 67.591957 2161.226074 70.47258 2183.027588 92.552559 3507.224609 105.070007 7883.772949 117.071159 2692.189453 128.839539 3320.749512 133.049377 4633.748535 133.101151 295704.5625 134.094604 4026.149902 134.104538 60401.777344 135.107803 20877.271484 136.061676 26922.560547 148.061722 26038.650391 203.068466 2946.569092 249.168182 6037.907227 250.170822 8926.610352 251.173615 5863.628418 256.179321 4132.583496 268.094635 10845.102539 268.155334 1504516.5 310.164917 3878.75 382.283875 4899.763672 400.197388 433176.75 400.288513 9390.542969 401.239746 4046.523193 END IONS BEGIN IONS TITLE=CCMSLIB00016348453 PEPMASS=400.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1 INCHI=InChI=1S/C20H25N5O4/c1-11(2)13-5-3-12(4-6-13)8-21-20-23-18-17(19(28)24-20)22-10-25(18)16-7-14(27)15(9-26)29-16/h3-6,10-11,14-16,26-27H,7-9H2,1-2H3,(H2,21,23,24,28)/t14-,15+,16+/m0/s1 INCHIAUX=UYBPQAWEXYEABN-ARFHVFGLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348453 SCANS=5426 71.037109 15031.433594 79.321114 10992.088867 82.916412 10988.625 91.914337 13085.814453 92.551758 15032.414062 94.925217 12757.424805 99.044441 25946.796875 105.070236 85661.953125 117.055313 69607.054688 127.050331 20506.572266 133.101166 2062528.375 134.104156 28517.439453 135.106964 14722.826172 152.056778 31358.410156 161.045898 14183.344727 162.038284 52132.675781 164.042358 20899.587891 164.056519 682245.1875 169.383331 12226.270508 194.081299 22434.748047 222.077393 16206.303711 222.096161 13229.132812 257.041626 15833.040039 257.139435 18380.380859 273.979523 11850.888672 284.150238 4881740.0 301.119049 14862.375977 337.102814 19036.669922 351.083923 136114.265625 383.113129 62773.695312 387.266907 12625.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016348454 PEPMASS=400.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1 INCHI=InChI=1S/C20H25N5O4/c1-11(2)13-5-3-12(4-6-13)8-21-20-23-18-17(19(28)24-20)22-10-25(18)16-7-14(27)15(9-26)29-16/h3-6,10-11,14-16,26-27H,7-9H2,1-2H3,(H2,21,23,24,28)/t14-,15+,16+/m0/s1 INCHIAUX=UYBPQAWEXYEABN-ARFHVFGLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348454 SCANS=5427 56.155109 2586.515869 58.51955 2939.546875 67.038109 3740.827881 91.048607 3998.402344 92.548363 10981.491211 92.554878 13704.896484 105.069923 9126.364258 124.883369 3845.09668 133.049408 3689.668213 133.101166 229959.921875 133.109634 2936.770508 134.104065 9586.535156 136.0616 25615.865234 148.061554 27024.865234 250.373093 3410.642822 268.094788 11694.884766 268.155396 1550310.25 284.170013 4959.021484 310.166779 5360.885742 350.351532 3848.884033 354.319092 4418.613281 400.197632 525661.5 400.315704 4738.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016348455 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2c(O)cccc2C(=O)O)cc1 INCHI=InChI=1S/C17H19NO3/c1-11(2)13-8-6-12(7-9-13)10-18-16-14(17(20)21)4-3-5-15(16)19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21) INCHIAUX=MNRSRVRZWSPTRG-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348455 SCANS=5428 55.653679 371001.78125 58.625969 418254.875 69.487747 383518.28125 91.054703 1774547.0 92.551987 2842011.25 98.492172 406019.9375 105.070229 19887112.0 115.054604 563725.25 117.069923 918649.125 118.078011 782003.5625 119.65255 364091.5625 131.085587 1584931.75 133.061386 431697.4375 133.080139 1851268.0 133.084915 1424961.25 133.101181 310784032.0 133.122162 1960839.5 286.143066 1629569.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348456 PEPMASS=207.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C12H18N2O/c1-9(2)12-6-4-11(5-7-12)8-13-14-10(3)15/h4-7,9,13H,8H2,1-3H3,(H,14,15) INCHIAUX=AXNBXTSWHYFFCT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348456 SCANS=5429 51.22184 8081.838867 58.520512 7489.865723 64.789597 8511.001953 77.039551 8940.472656 86.023514 9582.84082 87.055771 22114.205078 91.054626 78746.601562 92.549957 26321.949219 93.069794 15654.676758 98.536003 8563.536133 105.070213 599348.25 117.069878 38415.261719 118.077988 28421.037109 131.085754 61689.523438 133.062347 14489.069336 133.079895 65272.402344 133.101151 9130614.0 133.122177 54121.199219 133.133926 11665.081055 133.145142 9943.706055 148.111816 138422.828125 207.149307 20215.880859 END IONS BEGIN IONS TITLE=CCMSLIB00016348457 PEPMASS=207.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C12H18N2O/c1-9(2)12-6-4-11(5-7-12)8-13-14-10(3)15/h4-7,9,13H,8H2,1-3H3,(H,14,15) INCHIAUX=AXNBXTSWHYFFCT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348457 SCANS=5430 50.605251 1553.334839 56.569771 1597.856567 91.054688 12959.057617 92.548027 4195.343262 92.554192 10413.566406 93.070084 1898.643311 105.07019 87915.078125 117.070381 3682.690674 118.077553 3308.97998 131.085587 6137.802246 133.073807 3515.290039 133.101135 1332825.375 133.122177 9633.970703 134.104233 2316.095703 148.07579 4208.609375 148.112244 8921.50293 149.122467 2245.300781 151.075195 4191.286621 162.054977 12953.969727 162.091049 11731.706055 165.076447 2257.497803 180.16568 6133.0625 181.149567 2754.685547 186.318008 1946.69165 190.072372 1825.272217 190.086121 116184.890625 190.122818 2159.611328 207.070938 2218.132812 207.112244 27394.257812 207.1483 5168.03125 214.385056 2163.466064 END IONS BEGIN IONS TITLE=CCMSLIB00016348458 PEPMASS=268.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ncnc3nc[nH]c23)cc1 INCHI=InChI=1S/C15H17N5/c1-10(2)12-5-3-11(4-6-12)7-16-14-13-15(18-8-17-13)20-9-19-14/h3-6,8-10H,7H2,1-2H3,(H2,16,17,18,19,20) INCHIAUX=RNOJBMZBILIVEB-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348458 SCANS=5431 51.882931 1481.863647 54.312801 1568.31897 58.861698 1610.235718 71.566277 1786.513672 72.101112 1680.109131 86.174721 2051.511963 90.977112 7490.834473 91.054649 1953.073853 92.550247 6348.385254 105.070107 8930.214844 116.726273 1931.828369 133.101151 157479.9375 133.109482 3666.025635 134.096436 4107.856445 134.113235 2103.450684 136.051224 1965.772827 136.061722 45404.703125 152.056671 7999.003906 158.964432 3038.97583 268.108124 10852.179688 268.127869 3614.624756 268.155792 61479.476562 268.204987 48503.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016348459 PEPMASS=268.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ncnc3nc[nH]c23)cc1 INCHI=InChI=1S/C15H17N5/c1-10(2)12-5-3-11(4-6-12)7-16-14-13-15(18-8-17-13)20-9-19-14/h3-6,8-10H,7H2,1-2H3,(H2,16,17,18,19,20) INCHIAUX=RNOJBMZBILIVEB-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348459 SCANS=5432 66.755676 18087.169922 67.037987 22450.042969 67.84137 18740.306641 70.738213 16283.65332 79.505737 18604.796875 81.045486 23362.269531 84.769241 20594.976562 85.874672 18692.886719 91.054893 43442.476562 92.551811 24708.46875 93.043854 22587.576172 94.937134 18470.400391 98.303383 23115.357422 101.3675 20773.585938 105.070183 326794.09375 122.071327 362963.875 124.087044 1446009.875 131.086136 47593.089844 133.101151 6256826.0 136.061874 199077.5 148.061752 427747.0625 148.079178 34941.03125 160.079208 71039.117188 268.097046 37652.757812 268.155334 7529051.0 269.11261 42571.039062 269.142731 1704420.625 269.173126 27561.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016348460 PEPMASS=400.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C20H25N5O4/c1-11(2)13-5-3-12(4-6-13)7-21-18-15-19(23-9-22-18)25(10-24-15)20-17(28)16(27)14(8-26)29-20/h3-6,9-11,14,16-17,20,26-28H,7-8H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1 INCHIAUX=WEAPXEKZBCGKQJ-WVSUBDOOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348460 SCANS=5433 51.26038 2420.170654 52.01263 2482.517578 52.945271 2019.517212 60.56321 2278.839111 67.038307 3823.056641 67.591957 2161.226074 70.47258 2183.027588 92.552559 3507.224609 105.070007 7883.772949 117.071159 2692.189453 128.839539 3320.749512 133.049377 4633.748535 133.101151 295704.5625 134.094604 4026.149902 134.104538 60401.777344 135.107803 20877.271484 136.061676 26922.560547 148.061722 26038.650391 203.068466 2946.569092 249.168182 6037.907227 250.170822 8926.610352 251.173615 5863.628418 256.179321 4132.583496 268.094635 10845.102539 268.155334 1504516.5 310.164917 3878.75 382.283875 4899.763672 400.197388 433176.75 400.288513 9390.542969 401.239746 4046.523193 END IONS BEGIN IONS TITLE=CCMSLIB00016348461 PEPMASS=400.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C20H25N5O4/c1-11(2)13-5-3-12(4-6-13)7-21-18-15-19(23-9-22-18)25(10-24-15)20-17(28)16(27)14(8-26)29-20/h3-6,9-11,14,16-17,20,26-28H,7-8H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1 INCHIAUX=WEAPXEKZBCGKQJ-WVSUBDOOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348461 SCANS=5434 71.037109 15031.433594 79.321114 10992.088867 82.916412 10988.625 91.914337 13085.814453 92.551758 15032.414062 94.925217 12757.424805 99.044441 25946.796875 105.070236 85661.953125 117.055313 69607.054688 127.050331 20506.572266 133.101166 2062528.375 134.104156 28517.439453 135.106964 14722.826172 152.056778 31358.410156 161.045898 14183.344727 162.038284 52132.675781 164.042358 20899.587891 164.056519 682245.1875 169.383331 12226.270508 194.081299 22434.748047 222.077393 16206.303711 222.096161 13229.132812 257.041626 15833.040039 257.139435 18380.380859 273.979523 11850.888672 284.150238 4881740.0 301.119049 14862.375977 337.102814 19036.669922 351.083923 136114.265625 383.113129 62773.695312 387.266907 12625.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016348462 PEPMASS=400.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C20H25N5O4/c1-11(2)13-5-3-12(4-6-13)7-21-18-15-19(23-9-22-18)25(10-24-15)20-17(28)16(27)14(8-26)29-20/h3-6,9-11,14,16-17,20,26-28H,7-8H2,1-2H3,(H,21,22,23)/t14-,16-,17-,20-/m1/s1 INCHIAUX=WEAPXEKZBCGKQJ-WVSUBDOOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348462 SCANS=5435 56.155109 2586.515869 58.51955 2939.546875 67.038109 3740.827881 91.048607 3998.402344 92.548363 10981.491211 92.554878 13704.896484 105.069923 9126.364258 124.883369 3845.09668 133.049408 3689.668213 133.101166 229959.921875 133.109634 2936.770508 134.104065 9586.535156 136.0616 25615.865234 148.061554 27024.865234 250.373093 3410.642822 268.094788 11694.884766 268.155396 1550310.25 284.170013 4959.021484 310.166779 5360.885742 350.351532 3848.884033 354.319092 4418.613281 400.197632 525661.5 400.315704 4738.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016348463 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccc(O)cc2)cc1 INCHI=InChI=1S/C16H19NO/c1-12(2)14-5-3-13(4-6-14)11-17-15-7-9-16(18)10-8-15/h3-10,12,17-18H,11H2,1-2H3 INCHIAUX=LUSPRVZFGGKPQT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348463 SCANS=5436 52.47089 362115.8125 62.43095 345737.59375 65.753593 344691.15625 76.399727 364987.53125 77.039413 529254.5 85.027367 373291.53125 89.061752 421845.53125 91.05484 2767695.0 92.549652 848615.6875 105.070213 25234138.0 107.519547 425155.375 117.070473 1248203.375 118.077843 1289304.375 122.060043 1134242.0 131.085358 2771279.0 133.06218 581826.375 133.079956 3267865.5 133.08493 2247609.25 133.101151 499838176.0 133.122055 3253092.5 133.146439 471175.34375 134.10463 1687592.125 136.41803 474907.90625 151.676636 420802.46875 186.801392 430666.46875 197.965378 410111.125 242.153915 4167651.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348464 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccc(O)cc2)cc1 INCHI=InChI=1S/C16H19NO/c1-12(2)14-5-3-13(4-6-14)11-17-15-7-9-16(18)10-8-15/h3-10,12,17-18H,11H2,1-2H3 INCHIAUX=LUSPRVZFGGKPQT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348464 SCANS=5437 51.023911 2697.981689 55.054951 2712.39502 64.051743 2648.269531 65.039574 3020.06958 65.435173 2356.741943 73.794884 2544.162354 76.95887 2529.515137 77.039253 3835.30542 79.055054 6241.060059 82.45417 2549.341553 90.977226 3199.101074 91.054611 60181.78125 92.551079 3357.467529 93.070343 9485.397461 102.079353 2833.16333 103.054024 5529.557617 104.992996 3957.547363 105.070236 466013.65625 105.07785 5197.469238 115.054512 9548.824219 117.069939 24161.746094 118.077454 22281.650391 122.059959 30310.507812 131.085358 37296.078125 132.358612 3606.543457 133.056763 12066.668945 133.06131 6548.133301 133.0681 12048.518555 133.080048 68278.117188 133.084747 51691.492188 133.101181 11188150.0 133.11763 63571.335938 133.122269 66087.5625 133.134277 15173.128906 133.139847 10907.455078 133.150238 5676.452637 134.10437 9063.229492 206.189941 5915.372559 225.118256 4153.054199 242.154694 24165.943359 END IONS BEGIN IONS TITLE=CCMSLIB00016348465 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccc(O)cc2)cc1 INCHI=InChI=1S/C16H19NO/c1-12(2)14-5-3-13(4-6-14)11-17-15-7-9-16(18)10-8-15/h3-10,12,17-18H,11H2,1-2H3 INCHIAUX=LUSPRVZFGGKPQT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:1925 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348465 SCANS=5438 51.024021 6163.339844 53.039639 6094.893555 55.05518 8084.124512 58.077721 3636.057861 63.023891 5844.885254 65.03965 6752.941895 77.039467 10918.800781 78.047043 5262.080078 79.055023 9974.789062 89.039658 6696.132324 90.046913 7078.371582 91.049896 3404.785156 91.05471 199806.453125 92.548683 4715.644531 93.070396 43299.867188 103.054497 14468.136719 105.055672 11158.496094 105.070259 1574933.75 107.085579 7838.445801 115.05407 24775.988281 117.070023 66330.21875 118.07769 78291.695312 122.060066 60210.65625 131.085587 129370.046875 132.358383 6532.522461 133.026718 5370.581055 133.057648 17813.431641 133.060928 17690.595703 133.068024 27931.828125 133.074112 42105.34375 133.079849 128898.632812 133.101181 19534582.0 133.117569 104493.125 133.122101 109145.992188 133.128464 45737.140625 133.134323 17751.25 133.139908 18235.033203 133.147705 7855.766602 133.150497 10207.339844 133.850647 8009.834473 134.104309 12933.157227 178.158966 3846.421143 206.190247 8039.232422 242.155518 21550.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016348466 PEPMASS=498.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C26H31N3O5S/c1-14(2)16-7-5-15(6-8-16)13-27-19(17-9-11-18(30)12-10-17)22(31)28-20-23(32)29-21(25(33)34)26(3,4)35-24(20)29/h5-12,14,19-21,24,27,30H,13H2,1-4H3,(H,28,31)(H,33,34)/t19?,20-,21+,24-/m1/s1 INCHIAUX=DIJBSTJTEZCERI-LUQQLXLSSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348466 SCANS=5439 55.355999 31698.326172 56.65395 17487.318359 65.476357 13962.726562 70.065819 36415.488281 74.301407 15001.950195 91.05481 51156.121094 92.548447 25932.113281 92.554558 41409.734375 103.815147 17412.5 105.070198 414578.625 106.06543 61495.773438 114.001038 1121113.625 114.037773 27034.363281 117.070808 20281.158203 118.077568 18340.884766 122.060257 81813.945312 131.085083 47986.363281 133.074158 31034.234375 133.101135 10727461.0 133.122192 74600.429688 134.060028 108617.375 134.104309 40747.414062 137.005295 50006.394531 137.070526 25119.654297 148.112106 21493.083984 150.12767 989907.8125 160.042587 172448.390625 161.95401 16709.146484 162.054764 36339.207031 165.065414 121910.523438 174.054932 55118.464844 180.033173 24772.130859 180.046997 130016.742188 183.076569 32752.613281 190.049698 117554.507812 193.060699 74418.929688 206.027084 25975.832031 207.120758 28045.707031 208.042511 320086.09375 211.071167 165650.140625 216.102448 21642.851562 225.128372 20856.0 227.049957 22635.507812 234.021271 96975.75 238.158691 225121.453125 245.023239 16095.541016 254.153183 261218.859375 259.070587 52997.605469 275.084076 25411.794922 277.101593 19570.308594 286.555786 20723.923828 292.136719 131694.578125 303.079285 21803.824219 305.094727 32892.5 321.091248 76521.617188 348.767181 17812.089844 349.085052 139995.875 377.232269 38727.746094 453.186279 20654.292969 498.205963 525045.6875 498.280365 41795.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016348467 PEPMASS=498.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C26H31N3O5S/c1-14(2)16-7-5-15(6-8-16)13-27-19(17-9-11-18(30)12-10-17)22(31)28-20-23(32)29-21(25(33)34)26(3,4)35-24(20)29/h5-12,14,19-21,24,27,30H,13H2,1-4H3,(H,28,31)(H,33,34)/t19?,20-,21+,24-/m1/s1 INCHIAUX=DIJBSTJTEZCERI-LUQQLXLSSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348467 SCANS=5440 56.7416 10757.341797 62.18462 12408.154297 70.06572 42344.75 76.564034 11596.661133 88.594711 14196.138672 91.054733 45299.089844 92.553337 39198.234375 105.070183 321825.40625 113.989098 21710.140625 114.001068 885489.0625 114.037193 22490.222656 118.078331 21678.125 122.059967 45895.851562 131.085236 23139.548828 133.074326 26768.158203 133.101151 7566686.0 133.121826 49580.132812 134.059753 82011.328125 137.005936 29596.914062 137.070908 19890.710938 149.095947 22953.966797 150.12767 651870.8125 160.042511 138040.421875 162.05513 32357.115234 165.065765 76835.96875 167.081512 16256.870117 174.054138 23151.130859 178.032181 27780.414062 180.047516 96499.78125 188.037552 18776.041016 190.049835 90551.445312 193.060944 45143.632812 193.249771 14624.664062 207.119919 19950.921875 208.042633 287475.34375 211.054062 22249.369141 211.071381 127004.148438 234.022232 60394.570312 254.153732 136463.921875 275.085114 21528.697266 292.136292 128872.5625 305.094452 20166.78125 312.505188 18179.048828 321.088623 47561.011719 349.086975 84852.53125 498.204712 329947.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016348468 PEPMASS=498.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C26H31N3O5S/c1-14(2)16-7-5-15(6-8-16)13-27-19(17-9-11-18(30)12-10-17)22(31)28-20-23(32)29-21(25(33)34)26(3,4)35-24(20)29/h5-12,14,19-21,24,27,30H,13H2,1-4H3,(H,28,31)(H,33,34)/t19?,20-,21+,24-/m1/s1 INCHIAUX=DIJBSTJTEZCERI-LUQQLXLSSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348468 SCANS=5441 55.355721 21585.216797 56.18124 21867.648438 60.2206 20687.316406 70.065773 28280.294922 78.311371 22294.699219 80.360329 23475.845703 86.006073 22432.90625 91.054863 27435.914062 92.550797 78323.726562 98.897049 25863.835938 105.070198 385653.1875 109.900124 26852.4375 114.001091 1269059.375 114.007477 16677.099609 114.037666 39770.101562 117.070427 35237.0 122.060272 50040.417969 131.085617 56693.242188 133.101151 11225863.0 133.121796 72582.929688 134.060181 111043.375 137.005615 60733.347656 150.127716 1059573.375 160.042465 196892.65625 162.055298 26264.8125 163.022263 23025.222656 165.066101 99980.960938 174.056351 37008.320312 180.047455 114048.375 190.049957 117201.078125 193.060684 67798.976562 201.065216 28616.947266 208.042633 368723.28125 211.071182 193828.65625 216.100845 35336.292969 234.022507 68420.679688 238.159103 73013.6875 249.096222 28477.841797 254.153503 270162.34375 255.044434 33101.460938 275.086151 34548.035156 292.136475 158294.328125 303.080475 27550.511719 321.089813 83848.726562 349.085907 109662.828125 364.098083 32290.990234 498.205383 581754.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348469 PEPMASS=498.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C26H31N3O5S/c1-14(2)16-7-5-15(6-8-16)13-27-19(17-9-11-18(30)12-10-17)22(31)28-20-23(32)29-21(25(33)34)26(3,4)35-24(20)29/h5-12,14,19-21,24,27,30H,13H2,1-4H3,(H,28,31)(H,33,34)/t19?,20-,21+,24-/m1/s1 INCHIAUX=DIJBSTJTEZCERI-LUQQLXLSSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348469 SCANS=5442 55.355999 64663.152344 55.415741 48674.789062 60.346569 56302.546875 70.065819 141737.171875 71.153229 59135.992188 79.054123 66413.5 83.592941 50340.777344 84.668457 52853.570312 91.054718 192518.5625 92.550797 179112.984375 105.07029 1340577.125 109.933022 57033.464844 110.059143 61990.628906 114.001053 4219914.5 114.037613 93113.953125 114.519974 53822.871094 116.969437 64222.390625 117.069977 142438.96875 118.078041 86391.875 122.060066 283217.375 131.085251 119732.46875 133.080124 230793.109375 133.0849 162885.859375 133.101151 35585284.0 133.121826 212181.09375 134.060318 334944.65625 137.005447 138913.75 150.127655 2967731.5 160.029953 78021.5625 160.042847 646541.75 162.055161 140866.703125 165.065948 321565.5 167.080887 75375.765625 180.047012 381747.75 190.050308 366471.625 193.060547 192854.625 206.025864 76457.484375 208.042694 996804.125 209.407104 61898.90625 211.05249 101335.976562 211.070908 631521.0 216.101654 70610.890625 230.182053 66723.015625 234.021118 293279.96875 254.152908 824696.625 254.175735 79489.992188 255.043839 90981.429688 256.860229 77550.796875 259.924591 61894.355469 275.084961 99491.96875 291.716797 57495.605469 292.137299 441088.03125 303.081757 67356.140625 321.090118 275639.90625 349.083221 307192.59375 364.095612 101195.242188 481.187714 68960.117188 498.204315 1361985.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348470 PEPMASS=480.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C20H26N5O7P/c1-11(2)13-5-3-12(4-6-13)7-21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(32-20)8-31-33(28,29)30/h3-6,9-11,14,16-17,20,26-27H,7-8H2,1-2H3,(H,21,22,23)(H2,28,29,30)/t14-,16-,17-,20-/m1/s1 INCHIAUX=NLRCLYXSKKFQMF-WVSUBDOOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348470 SCANS=5443 53.351398 12852.078125 58.69788 2447.228027 59.421021 2391.926758 61.35305 2466.2146 67.038116 4984.321289 70.686218 2786.530518 73.383102 2899.089355 73.757103 2644.357422 87.398659 2762.892334 90.512009 3086.506348 92.549301 9625.087891 92.555511 5696.683105 97.028801 26939.931641 99.8293 3112.185303 102.797821 3137.4729 105.070061 17102.734375 117.67334 3195.925049 118.078049 4829.782227 129.004547 2978.822021 133.101166 536368.8125 136.061798 44238.070312 140.98494 3207.190674 144.003433 16247.21582 148.061707 67037.734375 168.616959 3142.698975 174.179169 2987.482666 195.05043 22964.394531 221.866684 2927.623291 222.800323 3502.90918 233.233749 3539.232422 236.076874 6503.572754 268.095795 12420.701172 268.108795 13265.004883 268.155365 2245448.0 268.215881 13640.112305 316.063232 14815.881836 334.072296 5338.85498 344.034332 3481.27124 382.186951 8355.364258 390.083038 35254.972656 429.7211 3352.125 434.07251 6332.369629 480.163879 244293.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016348471 PEPMASS=502.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C20H26N5O7P/c1-11(2)13-5-3-12(4-6-13)7-21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(32-20)8-31-33(28,29)30/h3-6,9-11,14,16-17,20,26-27H,7-8H2,1-2H3,(H,21,22,23)(H2,28,29,30)/t14-,16-,17-,20-/m1/s1 INCHIAUX=NLRCLYXSKKFQMF-WVSUBDOOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348471 SCANS=5444 55.79364 15671.52832 67.839981 2666.797363 71.324547 2535.937988 90.97686 6287.723145 92.550591 2837.327148 94.532387 2954.565186 97.028557 5604.100586 117.619324 3001.143066 119.002876 5671.344238 119.010513 77014.710938 120.96627 95580.578125 133.100998 31614.185547 138.976288 3735.263672 144.002579 5669.194824 172.979446 4558.967773 195.05011 14671.124023 216.987122 5909.569336 234.997528 101232.507812 235.015961 2188.317383 240.966568 6626.476074 268.155212 110121.578125 290.137177 700591.3125 304.054688 3218.19873 308.147736 6300.424316 316.064362 5052.838867 331.1633 4243.272949 355.684753 4396.62793 382.187073 119164.195312 390.08252 13195.4375 400.198212 5013.194824 404.168488 5741.976562 422.180023 4519.220215 434.074036 3711.910156 458.913086 3583.298096 502.145721 267554.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016348472 PEPMASS=482.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C26H31N3O4S/c1-15(2)17-12-10-16(11-13-17)14-27-19(18-8-6-5-7-9-18)22(30)28-20-23(31)29-21(25(32)33)26(3,4)34-24(20)29/h5-13,15,19-21,24,27H,14H2,1-4H3,(H,28,30)(H,32,33)/t19-,20-,21+,24-/m1/s1 INCHIAUX=LUMGMSHUTAYTEU-IUBSTNSRSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348472 SCANS=5445 53.57859 376862.65625 54.634609 219851.1875 60.27903 198108.53125 91.054672 1108956.5 92.550987 311960.59375 96.584373 255867.296875 97.2453 255698.90625 105.070236 7060020.5 106.065666 1197386.375 117.070557 303184.4375 118.078087 285139.03125 131.08551 736297.3125 133.101151 121065952.0 133.12178 668250.3125 150.127701 1086878.0 154.374054 259118.265625 159.07251 241938.0 160.042923 923206.875 161.577209 230621.921875 174.054794 1067704.375 218.345581 300964.65625 238.158813 4561011.0 238.181213 479366.1875 259.913452 292397.65625 292.136047 4488995.0 317.684296 264490.5625 323.173065 344534.0625 348.098846 288650.9375 349.160919 282466.28125 482.210541 8374737.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348473 PEPMASS=482.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C26H31N3O4S/c1-15(2)17-12-10-16(11-13-17)14-27-19(18-8-6-5-7-9-18)22(30)28-20-23(31)29-21(25(32)33)26(3,4)34-24(20)29/h5-13,15,19-21,24,27H,14H2,1-4H3,(H,28,30)(H,32,33)/t19-,20-,21+,24-/m1/s1 INCHIAUX=LUMGMSHUTAYTEU-IUBSTNSRSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348473 SCANS=5446 51.937611 15235.631836 53.578621 41777.34375 67.46727 14802.555664 76.765068 16206.291992 86.699364 17740.535156 91.05455 82480.867188 92.553162 85667.125 93.936684 22890.664062 105.070267 647694.6875 106.06543 89244.203125 118.078033 23335.542969 120.216843 16950.205078 122.539009 20731.033203 131.084976 91098.648438 133.101166 11546316.0 133.121735 77989.351562 150.128159 93617.867188 160.042892 116463.679688 174.055344 144650.84375 207.120605 51232.753906 218.118011 43963.820312 222.561874 21481.896484 238.134415 32125.132812 238.158752 504477.75 292.136322 431739.3125 323.174774 41073.046875 324.090393 21075.380859 348.098083 26198.023438 480.157745 22409.626953 482.140808 22983.435547 482.21048 755447.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348474 PEPMASS=256.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccc(C(C)C)cc2)cc1 INCHI=InChI=1S/C17H21NO/c1-13(2)15-6-4-14(5-7-15)12-18-16-8-10-17(19-3)11-9-16/h4-11,13,18H,12H2,1-3H3 INCHIAUX=JWLRKARDJWMCKZ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348474 SCANS=5447 65.967056 224353.96875 70.454323 300600.5 91.05455 1504842.625 92.550781 2236431.5 105.070229 14725203.0 115.054893 418455.625 117.069618 351043.03125 118.077667 794994.8125 122.060143 855242.125 123.067734 386269.625 125.513573 319621.3125 131.085052 1732732.75 133.080063 1368043.625 133.084946 1232884.875 133.101135 250878304.0 133.122162 1696729.5 133.141373 250481.75 133.144745 303497.0 134.104645 497756.46875 136.075287 588028.6875 190.497147 346093.71875 203.902237 302542.875 256.168701 5151980.5 265.216492 378204.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348475 PEPMASS=256.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccc(C(C)C)cc2)cc1 INCHI=InChI=1S/C17H21NO/c1-13(2)15-6-4-14(5-7-15)12-18-16-8-10-17(19-3)11-9-16/h4-11,13,18H,12H2,1-3H3 INCHIAUX=JWLRKARDJWMCKZ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348475 SCANS=5448 71.585373 6984.037109 91.054581 46085.308594 92.553719 7581.672852 93.070557 14293.688477 93.640823 6547.277344 99.312187 7077.538574 102.215813 7365.79248 105.070282 383358.5 105.075829 4972.037598 106.15667 8950.836914 117.069893 19620.035156 118.077957 15284.027344 122.060188 19395.679688 122.738991 8042.237793 123.068008 14659.146484 131.085327 38730.574219 133.05687 11285.148438 133.068527 14791.196289 133.080048 53454.648438 133.101242 8371106.0 133.122223 52640.683594 133.140442 15458.503906 134.104523 15304.035156 136.075546 20091.146484 147.080643 8522.507812 205.65123 8636.803711 242.91983 8878.254883 256.141998 11199.827148 256.16861 77997.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016348476 PEPMASS=376.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1 INCHI=InChI=1S/C19H25N3O5/c1-11(2)13-5-3-12(4-6-13)9-20-15-7-8-22(19(26)21-15)18-17(25)16(24)14(10-23)27-18/h3-8,11,14,16-18,23-25H,9-10H2,1-2H3,(H,20,21,26)/t14-,16-,17-,18-/m1/s1 INCHIAUX=JGRYYFXWEHXHOV-VDHUWJSZSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348476 SCANS=5449 53.325001 5593.233887 61.035019 12845.728516 72.767014 5877.872559 83.545067 5423.664062 87.774246 5936.031738 91.054993 9546.771484 92.551857 21475.128906 97.076439 10574.197266 105.070312 101604.898438 106.073738 7633.372559 112.051109 15585.737305 117.070297 12699.3125 118.078217 8989.819336 124.050613 79153.335938 127.595497 6314.192383 128.26944 5734.973633 131.085449 9451.515625 133.080032 28184.941406 133.084961 22234.128906 133.101135 4336020.0 133.12178 27711.263672 134.104431 90669.375 135.10817 21111.191406 158.153687 6541.041504 176.20459 7196.509277 242.145462 7520.42627 244.091858 32619.580078 244.104309 23304.351562 244.14415 4972212.0 244.196259 35466.542969 265.98584 6455.097168 280.533356 6286.32373 303.027252 7306.271484 318.961884 6491.104492 376.186554 33359.796875 376.271423 25411.644531 376.368286 44168.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016348477 PEPMASS=376.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1 INCHI=InChI=1S/C19H25N3O5/c1-11(2)13-5-3-12(4-6-13)9-20-15-7-8-22(19(26)21-15)18-17(25)16(24)14(10-23)27-18/h3-8,11,14,16-18,23-25H,9-10H2,1-2H3,(H,20,21,26)/t14-,16-,17-,18-/m1/s1 INCHIAUX=JGRYYFXWEHXHOV-VDHUWJSZSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348477 SCANS=5450 52.005501 2549.524902 53.94109 3170.879883 53.98716 3014.464355 54.325691 3165.336182 55.98082 3568.561768 61.035252 4937.304688 61.60722 3582.443848 64.217506 3248.195801 90.495117 3839.591553 91.054611 6904.807129 92.549477 7402.21875 92.555367 6323.530762 105.070122 52913.992188 106.073471 6206.816406 111.979317 3423.0979 112.050407 6000.541016 117.070717 6655.486816 118.078751 5965.128418 124.050552 28750.074219 133.060715 3716.87207 133.101181 1873056.125 133.121826 9835.357422 134.104523 164873.78125 135.10791 40007.152344 192.525604 4241.410156 203.290878 4278.07373 240.139694 4515.757812 241.141891 17875.542969 242.144791 16552.455078 244.144196 2323289.75 244.195465 13840.834961 269.213287 4460.337402 357.398468 3798.756348 376.188354 15007.689453 376.251526 28909.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348478 PEPMASS=244.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2cc[nH]c(=O)n2)cc1 INCHI=InChI=1S/C14H17N3O/c1-10(2)12-5-3-11(4-6-12)9-16-13-7-8-15-14(18)17-13/h3-8,10H,9H2,1-2H3,(H2,15,16,17,18) INCHIAUX=XYCUATQLTBDDFN-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348478 SCANS=5451 51.903179 3185.49292 59.30611 2698.177734 61.705521 3299.515137 72.081459 10859.68457 76.216858 3511.44873 86.096863 19221.056641 91.05484 19061.431641 92.549477 4503.704102 105.07029 134790.328125 109.374847 3664.153076 112.050438 7780.681641 117.070267 6296.89502 118.077423 5570.818359 123.444481 3322.678955 129.757843 3307.971924 131.08551 14694.926758 133.074554 5352.478516 133.101227 2974156.0 133.122101 19736.236328 133.140533 4138.144043 134.104614 17010.712891 135.107742 12360.503906 171.185257 8548.500977 185.201263 3492.810303 244.144379 670809.8125 244.183884 12993.339844 244.274704 13899.977539 END IONS BEGIN IONS TITLE=CCMSLIB00016348479 PEPMASS=496.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2nc3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1 INCHI=InChI=1S/C20H26N5O8P/c1-10(2)12-5-3-11(4-6-12)7-21-20-23-17-14(18(28)24-20)22-9-25(17)19-16(27)15(26)13(33-19)8-32-34(29,30)31/h3-6,9-10,13,15-16,19,26-27H,7-8H2,1-2H3,(H2,29,30,31)(H2,21,23,24,28)/t13-,15-,16-,19-/m1/s1 INCHIAUX=RQOKCHMCWIPRMP-NVQRDWNXSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348479 SCANS=5452 54.471512 2224.84375 58.072319 2429.831299 58.692928 2608.92627 67.029442 2494.354492 70.119423 2363.085938 73.237808 2261.589355 76.502274 2844.769287 86.083473 2413.073242 92.550583 2889.072998 97.028526 11766.650391 105.070213 7288.541992 113.2771 2728.887695 122.806908 2741.669922 123.62159 2526.664795 133.101105 237240.765625 152.056549 6065.387695 164.056534 48337.523438 166.191132 2705.794189 181.514053 2677.394531 199.456772 2947.07373 205.784836 2600.327148 229.00647 6731.067383 284.150116 575007.3125 290.741699 3547.795898 308.272095 2731.256592 END IONS BEGIN IONS TITLE=CCMSLIB00016348480 PEPMASS=518.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2nc3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1 INCHI=InChI=1S/C20H26N5O8P/c1-10(2)12-5-3-11(4-6-12)7-21-20-23-17-14(18(28)24-20)22-9-25(17)19-16(27)15(26)13(33-19)8-32-34(29,30)31/h3-6,9-10,13,15-16,19,26-27H,7-8H2,1-2H3,(H2,29,30,31)(H2,21,23,24,28)/t13-,15-,16-,19-/m1/s1 INCHIAUX=RQOKCHMCWIPRMP-NVQRDWNXSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch4_P7_D3.mzML:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348480 SCANS=5453 53.301441 2228.45752 55.94141 1929.707886 56.325218 2673.338379 57.570862 3395.899902 92.552544 4630.015137 119.010338 11715.972656 120.966423 13416.84668 187.009933 2624.06665 234.997543 3414.933838 284.149597 4790.836914 306.13208 214613.1875 309.379852 2802.950439 438.172546 3815.416992 451.698486 2847.790039 518.140076 42595.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016348481 PEPMASS=206.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=ASROJPLUDOXWBL-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:2779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348481 SCANS=5454 50.963871 4110.089844 53.158878 4073.132812 53.29565 4469.36084 53.608429 5568.395996 55.018799 4772.656738 57.490269 4172.959961 60.623981 4020.721924 70.065781 28389.589844 71.245934 4618.185059 72.044998 11665.696289 78.655663 4529.816406 88.039902 69892.328125 90.055183 5935.132324 91.054817 12147.796875 92.552437 9781.148438 93.440971 5221.910645 96.0448 22694.675781 100.039658 487913.625 114.055153 846592.6875 116.070671 22770.042969 118.043633 3732.418945 118.04998 133639.28125 122.899887 4613.437012 124.039513 6600.780273 132.065567 56987.175781 133.03183 12602.746094 142.049774 1389073.5 143.089584 12232.209961 146.044617 1900721.5 146.06842 13994.373047 148.111557 5421.3125 150.127213 7242.280273 160.024338 10853.722656 160.032623 29041.185547 160.038986 18945.210938 160.060226 4597509.5 160.08786 28929.845703 160.11171 10783.709961 178.122162 19866.117188 188.05513 62313.464844 189.074203 5543.410645 195.446518 4649.09375 206.065689 500148.5625 206.11853 22023.296875 206.135529 5534.470215 206.190521 57813.453125 214.721848 5467.982422 END IONS BEGIN IONS TITLE=CCMSLIB00016348482 PEPMASS=206.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=ASROJPLUDOXWBL-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348482 SCANS=5455 50.260521 15342.167969 51.477741 12181.818359 54.035 18014.990234 55.018879 19941.056641 59.68079 14194.379883 60.770618 14391.588867 66.187157 15779.051758 70.065826 220363.171875 72.045097 72642.570312 73.02935 29241.564453 88.039841 338313.25 92.550362 37361.316406 96.044746 136459.65625 99.008202 33407.535156 100.039673 1770717.5 100.049294 23224.705078 114.055183 4838670.0 114.071617 37841.683594 116.03524 18016.710938 116.070847 134381.0 118.050087 369674.65625 124.039513 32246.560547 132.065536 363694.21875 142.049805 7143246.0 146.044662 4812021.5 160.032425 177740.28125 160.038986 125451.070312 160.060272 25216530.0 160.087845 168647.25 160.096069 64765.875 169.804535 16623.505859 188.05542 128069.601562 195.164627 19149.591797 202.845673 17336.673828 206.06575 2309011.75 206.189789 40921.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016348483 PEPMASS=206.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=ASROJPLUDOXWBL-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348483 SCANS=5456 55.619579 1572.782349 56.050442 1781.332397 56.889118 1657.999146 59.448059 1394.627686 60.60326 1631.333496 61.01149 10510.322266 70.065857 2942.820801 87.954712 1723.663818 89.042526 277438.5 90.037651 9963.635742 91.054863 7635.585938 100.075958 4537.876465 102.017738 4261.900879 102.037621 3107.15625 104.0532 17367.193359 105.07032 3461.229004 106.086807 1997.695679 118.032753 2897.503662 130.068268 6492.544922 132.047791 2624.053467 132.064346 6140.187988 133.031738 8772.313477 144.07254 2852.591797 144.084167 108793.085938 144.096008 2715.565186 144.101318 3275.877197 146.026901 3536.506348 146.063736 3136.786865 146.08168 10463.201172 146.098969 11195.229492 147.116257 2571.55127 150.058197 6794.291992 150.127975 6005.850098 158.063629 7231.031738 158.117615 5486.361328 160.058823 12741.042969 160.096848 8914.831055 160.123001 6745.380371 164.03714 2411.344727 174.037903 2240.831055 178.071716 203234.96875 188.056992 3407.679688 188.074081 3789.305664 188.091049 2311.955078 206.046646 3527.665283 206.066635 128909.15625 206.101425 3347.35791 206.119385 35837.84375 206.137543 3167.147217 206.15593 3527.208252 206.175949 3329.384277 206.190414 53199.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016348484 PEPMASS=206.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,8H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=ASROJPLUDOXWBL-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348484 SCANS=5457 54.828209 1578.253906 56.638062 1764.872681 60.62096 1658.781616 61.01141 10732.453125 70.065819 3145.524902 82.422119 1857.592529 82.945534 2642.937012 88.076942 1741.139648 89.042526 250086.15625 90.037804 5323.793945 90.641708 1901.912354 91.05471 4158.116211 97.093529 3148.166992 98.096977 1862.525635 100.021973 2127.442871 100.076157 6330.504395 102.03788 2750.706055 102.055397 3378.932617 104.053223 18843.804688 112.112312 2763.996826 119.072388 2179.782471 120.081223 2820.076416 129.755463 2108.424561 130.068512 10190.748047 132.048492 3219.309082 132.064285 48163.21875 132.074036 2669.653809 133.031723 14946.900391 142.086121 5381.040039 144.072388 2437.323242 144.084076 87801.984375 144.101471 2787.249512 146.027191 2270.244629 146.06337 3969.945068 146.08284 9583.201172 146.097443 28749.28125 150.057968 9230.924805 150.127136 5333.24707 158.063263 14636.396484 158.117874 3424.960693 159.066391 2771.345947 160.058838 110168.28125 160.096664 10291.575195 160.114182 3855.519287 178.071594 186445.15625 178.08847 1867.070801 188.05719 2603.82373 188.0737 3800.315186 188.092026 2261.665039 196.651871 1702.282227 206.066177 137272.609375 206.086594 3246.950439 206.099792 4184.412109 206.119263 47346.3125 206.172775 4222.228516 206.190414 53613.84375 210.299301 2113.811035 END IONS BEGIN IONS TITLE=CCMSLIB00016348485 PEPMASS=291.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Oxaloacetic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O6/c11-10(12)13-3-1-2-5(8(17)18)14-6(9(19)20)4-7(15)16/h5-6,14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,11,12,13) INCHIAUX=ZAJYCVKCRQCISF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348485 SCANS=5458 56.80088 1922.945312 60.05648 11433.224609 63.76318 1684.809326 64.612801 1770.742432 70.06572 10084.124023 70.916283 1800.309204 72.081543 2894.265869 72.36528 1747.758545 84.100327 2122.032715 86.164558 1875.727173 87.079872 2392.819336 90.260788 1869.781616 92.553673 2988.055664 98.096626 7190.101562 112.087082 7537.171387 112.112122 3775.862793 113.07119 5158.599609 114.10257 7786.510742 116.070702 7545.054199 118.086258 2645.326904 128.07106 7233.062988 130.097473 65086.789062 142.086151 5025.835938 146.04512 2351.184082 156.10199 20066.181641 157.144089 2657.325439 158.092514 19506.771484 160.108871 2937.119141 162.049789 6663.37207 168.064819 4069.287354 172.060501 14350.232422 174.111298 10641.763672 175.118988 40090.835938 185.091629 6124.637207 186.075928 83964.523438 188.09137 6155.461914 202.107437 6129.468262 204.143173 2232.816162 231.071365 10692.941406 231.096817 2800.799072 232.080826 19186.898438 245.149521 3461.875 273.093475 3658.580078 273.119995 5234.347168 274.103302 15135.446289 291.104706 13274.147461 291.129303 314861.84375 291.283234 4535.747559 END IONS BEGIN IONS TITLE=CCMSLIB00016348486 PEPMASS=291.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Oxaloacetic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O6/c11-10(12)13-3-1-2-5(8(17)18)14-6(9(19)20)4-7(15)16/h5-6,14H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,11,12,13) INCHIAUX=ZAJYCVKCRQCISF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348486 SCANS=5459 60.056431 19475.554688 64.889458 1896.945068 68.69632 2127.124023 70.065804 19996.773438 72.081337 6567.907715 79.73584 2198.748291 87.079498 6787.049316 92.549133 2394.514893 92.554138 3369.974854 97.07653 3063.347656 98.096786 11766.470703 100.040077 2743.019287 103.921227 2264.473389 112.086884 11249.858398 113.071152 10224.451172 114.102577 10968.37207 116.070709 10602.353516 118.086113 7402.336426 128.034409 4176.995117 128.070404 8726.371094 130.097488 85851.320312 130.10733 3386.536621 131.129517 3089.284424 134.018982 3519.532959 140.070557 3054.665771 142.086395 9097.008789 144.066925 2305.469482 146.044662 9991.058594 155.117844 3431.558594 156.101486 6588.273438 157.144516 3266.002197 158.092285 31061.384766 160.107727 4309.084473 162.049789 8073.260742 167.082001 2364.02417 168.065216 4176.82373 171.076645 4275.857422 172.060165 38718.148438 174.11084 12552.697266 175.103271 2569.285156 175.118744 61303.699219 185.091919 7417.398438 186.075867 136643.078125 186.093109 2988.123291 188.09108 5999.907227 192.022797 3546.175049 201.122482 3875.577881 202.055328 5086.299805 214.070419 2491.248779 219.083328 3922.530029 227.102112 5935.292969 228.099121 3218.94873 231.071335 26325.888672 231.095001 4187.007812 232.058014 2867.059814 232.081039 35959.367188 245.11322 6180.510254 250.082123 2922.685059 255.125397 2833.26001 273.092651 6489.114746 273.117004 4994.987305 274.1026 19290.564453 291.104309 21691.203125 291.129456 482618.65625 291.288147 6386.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016348487 PEPMASS=291.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Oxaloacetic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14) INCHIAUX=KDZOASGQNOPSCU-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348487 SCANS=5460 56.80088 1922.945312 60.05648 11433.224609 63.76318 1684.809326 64.612801 1770.742432 70.06572 10084.124023 70.916283 1800.309204 72.081543 2894.265869 72.36528 1747.758545 84.100327 2122.032715 86.164558 1875.727173 87.079872 2392.819336 90.260788 1869.781616 92.553673 2988.055664 98.096626 7190.101562 112.087082 7537.171387 112.112122 3775.862793 113.07119 5158.599609 114.10257 7786.510742 116.070702 7545.054199 118.086258 2645.326904 128.07106 7233.062988 130.097473 65086.789062 142.086151 5025.835938 146.04512 2351.184082 156.10199 20066.181641 157.144089 2657.325439 158.092514 19506.771484 160.108871 2937.119141 162.049789 6663.37207 168.064819 4069.287354 172.060501 14350.232422 174.111298 10641.763672 175.118988 40090.835938 185.091629 6124.637207 186.075928 83964.523438 188.09137 6155.461914 202.107437 6129.468262 204.143173 2232.816162 231.071365 10692.941406 231.096817 2800.799072 232.080826 19186.898438 245.149521 3461.875 273.093475 3658.580078 273.119995 5234.347168 274.103302 15135.446289 291.104706 13274.147461 291.129303 314861.84375 291.283234 4535.747559 END IONS BEGIN IONS TITLE=CCMSLIB00016348488 PEPMASS=291.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Oxaloacetic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14) INCHIAUX=KDZOASGQNOPSCU-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348488 SCANS=5461 60.056431 19475.554688 64.889458 1896.945068 68.69632 2127.124023 70.065804 19996.773438 72.081337 6567.907715 79.73584 2198.748291 87.079498 6787.049316 92.549133 2394.514893 92.554138 3369.974854 97.07653 3063.347656 98.096786 11766.470703 100.040077 2743.019287 103.921227 2264.473389 112.086884 11249.858398 113.071152 10224.451172 114.102577 10968.37207 116.070709 10602.353516 118.086113 7402.336426 128.034409 4176.995117 128.070404 8726.371094 130.097488 85851.320312 130.10733 3386.536621 131.129517 3089.284424 134.018982 3519.532959 140.070557 3054.665771 142.086395 9097.008789 144.066925 2305.469482 146.044662 9991.058594 155.117844 3431.558594 156.101486 6588.273438 157.144516 3266.002197 158.092285 31061.384766 160.107727 4309.084473 162.049789 8073.260742 167.082001 2364.02417 168.065216 4176.82373 171.076645 4275.857422 172.060165 38718.148438 174.11084 12552.697266 175.103271 2569.285156 175.118744 61303.699219 185.091919 7417.398438 186.075867 136643.078125 186.093109 2988.123291 188.09108 5999.907227 192.022797 3546.175049 201.122482 3875.577881 202.055328 5086.299805 214.070419 2491.248779 219.083328 3922.530029 227.102112 5935.292969 228.099121 3218.94873 231.071335 26325.888672 231.095001 4187.007812 232.058014 2867.059814 232.081039 35959.367188 245.11322 6180.510254 250.082123 2922.685059 255.125397 2833.26001 273.092651 6489.114746 273.117004 4994.987305 274.1026 19290.564453 291.104309 21691.203125 291.129456 482618.65625 291.288147 6386.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016348489 PEPMASS=192.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H9NO6/c8-4(9)1-3(6(12)13)7-2-5(10)11/h3,7H,1-2H2,(H,8,9)(H,10,11)(H,12,13) INCHIAUX=BTLHODXEDLCLAD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348489 SCANS=5462 56.05032 4389.277832 59.533401 1348.741943 61.278671 1583.463135 64.979309 1513.310669 72.081192 1665.132202 82.065643 6917.731445 86.019943 1892.286987 86.024048 11948.818359 86.975677 1468.858276 89.657921 1707.387085 91.054703 26533.90625 92.551483 2441.449707 100.039818 10165.067383 100.076111 89272.203125 102.055397 37704.027344 104.034523 3525.004883 104.053062 3561.327637 105.069809 5244.368652 106.866226 1703.575928 117.069923 3770.685059 118.049889 2801.196777 118.068481 2975.161621 119.072723 2052.876953 128.019547 22082.511719 128.034164 33182.410156 128.06192 2500.343018 128.070679 27115.878906 129.52533 1626.201172 132.029114 90469.75 132.08313 2622.185547 133.031693 22341.392578 133.064774 6103.76709 134.096451 15011.681641 136.112503 2046.802002 144.102112 3729.102051 145.083786 4323.626465 146.030502 8061.533203 146.044647 119655.84375 146.055008 2056.566895 146.0811 215330.640625 146.097107 21241.287109 150.058029 3117.602051 156.065445 7830.42041 164.106613 20532.050781 174.039062 3138.076904 174.076202 23434.052734 174.108551 4992.513672 192.011734 2251.252441 192.050064 13120.436523 192.086243 34851.074219 192.104172 22933.210938 192.119995 10766.46875 192.138733 7303.851562 192.174164 15124.910156 193.056778 1984.715942 END IONS BEGIN IONS TITLE=CCMSLIB00016348490 PEPMASS=291.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c1-5(2)9(11(19)20)13-7(14)4-12-6(10(17)18)3-8(15)16/h5-6,9,12H,3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6?,9-/m0/s1 INCHIAUX=YUDDQTUYTRNJDS-HSOSERFQSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348490 SCANS=5463 52.828251 2428.295654 55.055 3740.151855 55.226971 1836.396484 56.05035 7048.904785 64.355797 2239.126709 64.902992 2100.469971 65.237 2556.574951 72.081543 212193.109375 72.085571 3358.895264 82.029404 6255.516113 82.096039 2011.335938 84.044922 4229.102051 84.081146 8179.698242 86.024239 27323.025391 88.039452 10005.907227 92.551231 11221.03125 92.58091 2235.664795 98.09655 10865.547852 99.008011 6562.730469 100.033501 3165.517334 100.039757 79240.289062 110.023758 6779.26416 111.690483 2415.237305 113.107979 2811.074219 118.050163 29886.822266 118.068649 2742.029785 118.086456 401818.9375 118.092644 7992.291504 128.034302 262916.53125 128.070679 8113.107422 129.102219 67602.539062 130.574554 2903.208984 134.018768 12045.216797 139.086456 7653.56543 141.102142 4580.432617 142.086914 3561.199707 144.102158 8411.326172 146.044708 484948.3125 155.117798 207647.5 156.029282 10705.068359 157.096939 16637.099609 159.049881 4240.28418 160.033936 11921.407227 162.050034 15298.446289 162.062973 6050.95166 167.081726 4897.25293 171.190903 2697.907227 174.076141 15445.999023 175.107574 51507.113281 177.060867 4694.209961 180.074081 7029.635742 181.096954 152594.09375 183.112778 6527.382324 185.091919 111837.914062 192.024963 6118.457031 199.107574 31825.146484 201.106705 4693.649414 201.123215 228640.90625 202.056076 24975.849609 209.092026 103849.414062 219.084106 29616.941406 227.083496 5022.910156 227.102386 363985.625 231.050598 2404.96167 231.072205 117740.671875 231.09787 53779.265625 232.055038 13246.693359 245.112976 378011.46875 247.140594 6041.291504 247.165024 2977.809326 249.082932 5435.664551 250.082397 25490.5625 255.097824 13038.915039 255.126694 10971.032227 256.067841 6727.356445 273.089752 34221.816406 273.137451 5751.075684 274.078857 7141.01709 287.094482 2634.226562 291.05365 3650.588379 291.063568 6984.616699 291.120667 282279.1875 291.210632 4415.34082 291.284271 3113.849365 307.802826 2737.12793 END IONS BEGIN IONS TITLE=CCMSLIB00016348491 PEPMASS=313.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c1-5(2)9(11(19)20)13-7(14)4-12-6(10(17)18)3-8(15)16/h5-6,9,12H,3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6?,9-/m0/s1 INCHIAUX=YUDDQTUYTRNJDS-HSOSERFQSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348491 SCANS=5464 50.455101 1722.359497 52.58469 1915.978027 62.982491 2590.071533 77.312866 2163.141846 82.936562 1967.334717 90.114029 1976.261475 92.553284 2712.445801 96.799339 2203.615234 108.656937 1969.775146 119.364616 2389.769531 124.037193 10974.586914 134.018997 3323.900879 140.0681 19690.181641 152.014297 2622.431396 156.101135 3962.625488 168.026901 13076.540039 177.024826 3784.141602 177.060989 4993.95752 178.134064 6050.450684 196.022049 4793.157227 197.089798 22474.630859 200.040558 31526.070312 214.01535 3573.57666 214.031952 287841.21875 216.793442 2149.759521 223.104645 12957.924805 226.056046 8394.386719 228.072693 3581.606689 241.165939 2314.671387 250.082001 8532.469727 271.063812 7299.00293 272.036285 1796.613892 272.061371 78550.117188 313.100372 426902.4375 313.185394 10783.607422 313.362762 2893.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016348492 PEPMASS=272.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C10H13N3O6/c14-8(15)2-7(10(18)19)13-6(9(16)17)1-5-3-11-4-12-5/h3-4,6-7,13H,1-2H2,(H,11,12)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LOCJVDWJIRNFCD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348492 SCANS=5465 51.65202 1552.64209 62.9827 1896.792358 86.097038 2104.432129 92.552147 8023.202637 118.925003 10932.353516 121.064621 4756.479492 142.290955 1949.978027 156.103058 2289.528809 160.034973 4155.37207 165.326401 2133.933594 172.034286 117364.554688 172.056732 2910.659424 174.987289 7984.401855 190.044983 220979.75 190.062897 4978.144043 192.99707 11667.142578 202.107483 6700.136719 216.023758 6272.208496 226.079926 3834.475342 226.25264 4099.972656 228.547821 2405.800293 237.110611 2597.380859 237.184311 6186.349609 244.209076 4839.566406 271.972534 2370.368408 272.03775 12184.417969 272.086578 311500.4375 272.148804 4175.021973 272.260742 10438.961914 272.291443 11589.266602 END IONS BEGIN IONS TITLE=CCMSLIB00016348493 PEPMASS=272.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C10H13N3O6/c14-8(15)2-7(10(18)19)13-6(9(16)17)1-5-3-11-4-12-5/h3-4,6-7,13H,1-2H2,(H,11,12)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LOCJVDWJIRNFCD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:2307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348493 SCANS=5466 57.24464 2283.310547 59.634171 1699.548096 61.447559 1696.664551 63.994701 1645.947266 80.266167 2141.241943 90.856018 2279.532959 91.054604 4795.612793 92.548553 2006.375366 92.553368 3695.120117 95.060822 32231.015625 104.053146 1963.081787 110.07135 8604.243164 121.065086 4827.974609 124.0867 4710.914551 135.117157 2350.478271 138.091721 4393.63916 138.102463 100647.257812 139.863937 2263.057129 156.076462 7631.827637 164.081528 7572.64502 182.092239 25779.853516 182.128784 2294.687012 182.947189 1918.484741 200.040665 4447.894043 208.107574 3128.925781 226.082047 39992.878906 226.252762 6375.552734 228.778595 2034.749756 236.083084 2157.617676 237.183899 4190.882324 260.127014 2262.302734 272.062866 3130.864746 272.08728 72939.617188 272.118835 2539.801758 272.202271 2654.178955 272.258942 19551.685547 272.29187 15283.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016348494 PEPMASS=272.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C10H13N3O6/c14-8(15)2-7(10(18)19)13-6(9(16)17)1-5-3-11-4-12-5/h3-4,6-7,13H,1-2H2,(H,11,12)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LOCJVDWJIRNFCD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348494 SCANS=5467 53.284931 1652.966675 54.742039 1927.111328 62.982479 6422.383789 63.69194 1937.225952 81.045624 2335.921875 82.053238 2401.541748 83.061043 6050.543457 89.77121 2978.988281 91.054367 2681.851318 92.554413 4945.486328 95.060837 137688.0625 109.063927 3374.482666 110.071587 41264.066406 111.055511 3138.269775 112.087173 4326.124512 112.534332 2223.487061 119.008591 5021.161621 121.065033 3932.287354 121.076523 2667.508789 122.071281 8825.196289 124.087143 21175.144531 134.0186 9997.375977 136.086777 7669.061035 138.102493 453594.4375 146.018967 2772.69458 146.071213 4821.415039 155.06897 3218.390137 156.076538 49513.449219 164.081757 42477.277344 168.077042 6193.947754 180.076874 2885.658691 182.067978 3015.354736 182.092316 101828.40625 183.014084 2811.37793 185.030869 2359.547363 190.009323 2870.776611 200.023514 1815.472412 200.040436 94280.507812 202.023315 2361.736816 208.071808 6429.223145 210.061768 3841.474854 217.762924 2463.663574 226.056747 24403.367188 226.081665 193012.34375 226.253372 5412.143066 228.07225 9009.775391 228.096008 3173.848633 237.183929 2562.689941 240.231979 2727.104004 254.05278 4213.123047 254.076019 15561.561523 255.231232 3857.297363 272.061157 137579.828125 272.087799 388135.1875 272.202789 3144.907959 272.256561 14450.787109 272.29422 8674.897461 282.16153 2533.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016348495 PEPMASS=272.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C10H13N3O6/c14-8(15)2-7(10(18)19)13-6(9(16)17)1-5-3-11-4-12-5/h3-4,6-7,13H,1-2H2,(H,11,12)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LOCJVDWJIRNFCD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348495 SCANS=5468 50.072289 1752.830444 58.208401 1612.744995 62.982471 4776.96582 83.060822 4218.711914 92.549477 4877.417969 92.555023 4515.280273 95.060852 70577.578125 101.352928 2047.617554 110.071587 19982.541016 110.458893 1919.216064 111.055939 2167.67041 121.064827 4219.370117 122.071388 6064.902344 124.08699 6412.079102 134.0186 9085.665039 138.102478 216546.46875 146.070892 2781.589844 156.076462 24282.296875 164.08168 22257.720703 165.514969 2213.186768 168.076385 2953.06543 182.092285 50418.363281 200.040375 59408.195312 208.071747 5019.885742 226.056671 14225.042969 226.081619 97694.164062 226.253128 3496.560303 228.071091 5943.117188 237.183929 2738.574219 244.209335 3462.266602 254.077225 6872.604492 255.233063 2406.211426 272.061035 97558.109375 272.087646 160863.1875 272.204956 3594.879395 272.234253 2071.864502 272.258118 15930.251953 272.293854 12799.381836 293.453247 2558.933838 END IONS BEGIN IONS TITLE=CCMSLIB00016348496 PEPMASS=234.043 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C8H11NO5S/c10-6(11)3-5(7(12)13)9-4-1-2-15-8(4)14/h4-5,9H,1-3H2,(H,10,11)(H,12,13)/t4-,5?/m0/s1 INCHIAUX=JPUGJBBIVJIJBM-ROLXFIACSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348496 SCANS=5469 56.05024 5010.758789 68.031082 1562.225708 71.142372 1744.893921 73.011452 5038.779297 88.07605 2124.343018 90.037773 4527.82666 92.551773 5457.687012 98.686188 1920.740601 99.026787 4682.869141 100.021713 5770.174805 102.055138 7592.427734 103.058884 2937.998535 105.070007 5106.377441 105.578629 1746.283081 116.053017 14548.587891 118.032402 4436.067871 126.055023 2280.025146 128.016479 1918.450195 128.070633 5431.395996 132.080521 9578.601562 133.084473 17210.201172 134.044601 2115.894531 142.032318 9984.791992 142.086151 8113.356445 144.047729 4418.999512 144.080658 23908.822266 145.084351 93589.601562 146.027145 27120.017578 147.062943 4307.66748 153.634888 1971.335571 153.784729 1980.555176 154.050018 9528.210938 154.086517 4041.132568 156.065277 5415.641602 160.030884 2266.822021 160.042908 59080.359375 170.026871 47942.015625 170.08139 16202.083008 172.060333 12852.935547 173.115952 2472.940674 174.022156 13430.646484 174.075897 15090.692383 177.092438 1947.79126 185.608154 2209.624512 188.037521 88795.890625 188.073959 4739.267578 188.091812 19767.380859 188.126862 2953.970947 188.144073 7339.041992 189.073914 24438.722656 193.00824 4434.671387 195.993866 1999.241089 206.02066 3728.439697 206.025864 3383.589111 206.048035 139147.859375 206.08049 3611.915771 206.083664 4475.672363 216.032181 3084.501953 216.068298 6456.030273 227.07785 2153.988525 234.016937 21580.820312 234.042755 24816.59375 234.077377 4269.928711 234.096436 6338.974609 234.130844 6347.61377 234.151123 15628.029297 234.221725 25753.193359 END IONS BEGIN IONS TITLE=CCMSLIB00016348497 PEPMASS=266.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c1-17-3-2-5(8(13)14)10-6(9(15)16)4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6?/m0/s1 INCHIAUX=ZETLHNFESYIWIO-ZBHICJROSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348497 SCANS=5470 52.901112 1729.532959 55.12841 2239.837402 56.050369 35888.722656 65.124657 1936.6073 66.542023 2188.320312 71.049812 2901.909912 73.011421 32780.082031 74.985802 2134.798096 75.027077 2399.089844 88.039818 25356.140625 90.037682 17717.888672 92.552582 5045.40332 96.044899 2529.466553 99.026649 21850.732422 99.044434 9100.956055 99.340363 2057.837158 100.021973 33245.515625 100.039726 2666.416504 101.006104 3876.450195 102.054893 3204.084229 108.04509 2404.996826 112.039757 4262.932129 114.055077 22221.003906 116.034767 4598.165527 116.053459 14208.164062 116.071121 7115.540039 117.054749 4173.212402 118.032303 5766.537109 126.037369 14887.460938 126.054939 26992.599609 131.041031 4586.611328 132.047623 7394.779785 134.044708 47379.738281 140.070404 5655.415039 142.032181 45376.816406 142.049759 9475.448242 144.047989 5800.992676 146.015289 5872.591309 146.026947 134004.171875 146.045273 8474.751953 150.058182 10758.804688 154.049759 98874.4375 154.086182 2793.082031 158.063492 11420.908203 160.042572 374336.5625 160.058517 8507.302734 169.124908 2885.092285 170.026688 32456.152344 172.042679 42159.414062 172.060196 108671.234375 174.022125 20555.40625 174.058685 2994.268799 174.128036 8279.556641 176.073853 20251.140625 179.748123 2621.560547 184.04213 2951.966553 186.222275 2821.541016 188.037491 178745.71875 198.020813 3595.436035 202.053116 106044.40625 206.048004 1078496.875 206.081833 17492.597656 216.032211 21849.847656 216.068192 4262.924805 220.063522 214570.5625 220.133499 26573.40625 225.121521 3338.393799 230.047745 27812.289062 230.084763 4049.993408 234.018982 5068.945312 234.042587 24287.605469 238.091873 2450.698486 248.05835 10134.34375 266.068817 296404.90625 266.104034 48250.273438 266.134521 4646.733887 266.170654 4797.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016348498 PEPMASS=266.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c1-17-3-2-5(8(13)14)10-6(9(15)16)4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6?/m0/s1 INCHIAUX=ZETLHNFESYIWIO-ZBHICJROSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348498 SCANS=5471 54.255089 1872.458374 61.01149 5194.42041 85.022423 1815.441528 86.669548 1791.912354 87.026711 1860.498169 92.55143 2414.778076 117.06987 2145.368896 119.276093 1787.636719 126.054901 7150.060059 132.029388 2493.427734 133.031677 29394.863281 146.044662 5544.162598 154.049988 7319.758789 172.060364 25425.484375 174.05809 8678.036133 174.12764 3067.305176 199.777008 2397.007812 202.053101 7033.097168 206.048859 3330.863281 220.063492 87343.460938 220.133179 6436.369629 238.523102 2191.65625 266.044312 3219.011475 266.068817 17465.310547 266.172241 2422.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016348499 PEPMASS=266.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c1-17-3-2-5(8(13)14)10-6(9(15)16)4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,6?/m0/s1 INCHIAUX=ZETLHNFESYIWIO-ZBHICJROSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:2638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348499 SCANS=5472 53.893459 1511.17749 54.32653 1487.636841 60.470371 1658.743286 61.011452 5909.961426 65.948761 1803.445312 83.725777 1750.109009 89.639214 1686.424927 92.552383 3386.678467 94.997543 1755.349854 126.055107 4433.129883 132.029175 8633.362305 133.031845 24187.046875 146.044846 6323.146973 154.049835 5537.47168 158.044846 2649.362061 172.060318 27229.78125 174.058441 7415.161621 183.777588 2060.491943 194.022781 3342.632324 202.053146 6883.321777 206.048355 8781.978516 220.063416 74511.367188 220.132751 7113.577148 266.04361 3971.27832 266.069305 18526.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016348500 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-11(16)7-10(13(19)20)14-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=ZRZZITRXMDEZGW-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348500 SCANS=5473 54.76683 7881.5625 54.769192 2605.614258 62.982681 15032.404297 62.98542 3529.011963 92.553574 4564.826172 96.871712 2169.962402 112.9674 2628.831299 115.995323 2360.449463 131.008759 2896.212402 134.018677 15061.144531 134.06839 4167.398926 137.800552 2633.75 146.054962 5595.408691 147.079666 3575.939209 156.076187 2993.618164 158.266373 2535.464844 162.050064 36843.339844 162.896164 2346.141357 175.080841 3522.742676 178.992554 35348.925781 185.405197 2564.779297 201.061188 6047.114746 210.049835 24964.564453 219.014694 7702.76709 219.027206 24961.6875 219.036102 16207.298828 219.071457 3349470.75 219.10675 21083.921875 219.115631 24648.96875 219.127991 7146.149414 219.140213 5217.527832 220.074661 65188.867188 236.06575 7973.294434 236.12735 3701.876221 236.211411 3847.419922 237.081848 7099.850586 259.063354 7382.547363 260.097565 9551.066406 268.064178 9350.307617 282.043091 3831.572754 282.071014 77007.054688 282.118744 22313.861328 282.218628 6358.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016348501 PEPMASS=232.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H13NO6/c11-7(12)4-6(9(15)16)10-3-1-2-5(10)8(13)14/h5-6H,1-4H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=NZSHENWYFPTZEF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348501 SCANS=5474 61.621281 1668.632568 70.065903 3162.385498 92.550743 3739.766357 116.572006 1674.571411 118.064934 1936.782471 133.031677 3108.861816 142.086624 4608.649902 144.065567 2436.063721 158.081192 3282.261963 158.859558 1760.640869 172.060211 28462.919922 186.058746 3876.181152 186.075897 154946.34375 186.145798 2218.065186 186.186249 2182.567139 215.127548 2714.507324 232.059509 3163.858398 232.081497 34780.085938 232.115082 2680.966553 232.13298 9019.457031 232.171417 3956.022949 232.189041 4298.257812 232.209244 11259.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016348502 PEPMASS=234.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-4(2)7(9(15)16)10-5(8(13)14)3-6(11)12/h4-5,7,10H,3H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=HBFKOVPWCBOJBU-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch1_P1_F5.mzML:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348502 SCANS=5475 54.03503 5727.150391 56.05035 47771.097656 59.049961 27582.068359 59.068668 2210.731445 60.77211 2443.308838 61.011742 2479.412842 62.107121 2385.914307 62.81406 2549.455811 70.065826 41405.945312 72.062241 2814.512695 72.247543 2319.767822 73.007294 5581.089844 73.011383 124858.820312 74.060707 3472.877441 75.027 174198.53125 82.065712 22121.857422 83.054253 2981.321045 83.725037 2662.804932 84.0448 3035.932617 84.062271 9137.316406 84.081459 13614.053711 85.011253 39337.417969 86.077698 9436.782227 87.026909 68001.039062 88.022163 5062.633789 88.039871 19440.28125 88.485947 2492.187744 90.032066 4814.628418 90.037773 162912.546875 90.043549 4025.57666 90.055527 3767.306396 92.548714 5881.822266 92.554131 6152.818359 94.065781 9113.933594 95.073776 3288.173584 96.061867 4726.133789 96.081161 3341.516846 98.077599 7987.871582 99.026703 28434.261719 100.015297 5782.058594 100.021957 126176.976562 100.056938 22605.4375 100.373573 2474.398926 101.005798 13413.140625 101.029762 103949.71875 101.036484 2775.295166 102.055794 3504.875977 103.021423 3327.957031 105.070419 4315.997559 108.421913 2697.40332 109.680878 2586.75708 110.077507 30779.988281 110.740387 3065.368896 111.026611 5461.740234 112.056602 35167.132812 112.07605 14626.21582 113.042213 11786.904297 114.01812 3150.503662 114.055206 255429.703125 114.072289 9802.864258 115.020912 6340.019043 116.030296 10339.642578 116.035606 13196.28418 116.053093 1417736.125 116.070457 181558.265625 117.03717 67897.265625 117.056877 16933.271484 118.032387 4930.744141 118.049492 3805.639893 118.06868 70338.914062 118.97171 5454.976074 122.077202 17533.035156 126.037407 7581.078613 126.062553 4633.874512 126.072144 154930.453125 128.0336 60618.859375 128.052948 255984.328125 128.069702 102969.710938 128.087692 3552.496826 129.055542 2697.555176 130.049606 8011.904297 130.06778 8763.697266 130.0858 5978.083496 131.032272 16167.696289 131.041641 4201.462402 132.047821 9060.021484 132.08252 26136.505859 133.031616 8951.950195 138.071945 118823.679688 140.087616 11581.739258 142.086197 21959.595703 142.103271 4898.495117 144.0289 14411.801758 144.034439 2520.414307 144.047714 708804.8125 144.06424 105935.742188 145.031845 32358.552734 145.05072 11957.509766 146.063156 32740.605469 147.047501 5364.290527 148.042709 3971.436768 148.078857 40925.3125 154.049118 39077.792969 154.103546 6492.003906 156.046127 3722.820068 156.05098 5345.373535 156.05481 2734.265137 156.064636 142273.53125 156.078781 4989.915039 156.082977 3657.64502 158.063354 863697.375 158.080093 86409.828125 158.091064 4642.411133 159.047409 20884.320312 159.06665 16779.201172 160.033661 4649.301758 160.060257 3351.927979 162.058182 277865.125 162.072174 7508.512695 163.061386 3459.37793 166.066666 12263.709961 168.082443 8561.787109 170.044144 138326.265625 170.061447 13313.932617 170.098038 26853.064453 171.062637 4142.362305 172.029617 6907.957031 172.042755 283148.59375 172.059692 844906.0 173.045715 4628.712891 174.058334 166603.359375 174.075073 11223.493164 176.041931 17192.779297 176.073868 2336183.0 176.098434 7263.160156 176.105957 17936.501953 177.07692 40089.148438 182.044159 26137.650391 184.059525 9176.176758 186.058289 4115.69043 186.075333 142074.28125 188.073456 20565.851562 188.090973 9413.027344 188.127884 4468.726074 188.144043 7536.788574 190.053116 159701.625 190.067947 5951.012207 193.008331 50827.832031 198.092865 28134.689453 199.047089 16463.328125 200.05452 252494.71875 204.068481 56123.90625 204.085785 347256.21875 204.106491 6731.834961 206.084259 11054.885742 214.069244 5743.03125 218.065155 4250.481445 222.079147 73131.742188 232.080704 50580.96875 234.016785 12727.532227 234.078278 11467.869141 234.098938 18077.333984 234.149429 11086.34082 234.184769 4186.083984 234.221649 31558.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016348503 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C)(C)C(=O)O INCHI=InChI=1S/C14H25NO2/c1-4-5-6-7-8-9-10-11-12-15-14(2,3)13(16)17/h8-11,15H,4-7,12H2,1-3H3,(H,16,17)/b9-8?,11-10+ INCHIAUX=IKBLFKVTEQNQSU-VVKPDYKWSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348503 SCANS=5476 54.520981 1655.124146 55.05505 4789.664551 63.50111 1870.542847 67.05497 265665.625 67.057823 3529.555908 69.070602 15812.504883 79.054787 6207.005371 81.07045 327830.40625 82.749397 1953.440186 83.085899 6790.440918 86.060516 9661.763672 87.044632 21704.628906 92.549919 6184.638184 95.085922 393830.53125 97.07634 21331.429688 104.070862 103570.75 104.077843 4852.446777 108.979599 2104.919922 109.076233 23316.554688 114.127853 2505.506592 126.101601 2995.696289 137.132263 176954.375 143.103638 2286.994385 144.010345 2600.749023 144.138733 3027.028564 156.0112 8103.819336 161.608368 2234.590088 170.062912 2898.681152 172.42131 2461.515869 173.947327 2226.822021 182.026657 6047.543457 183.034348 22733.541016 183.046875 2049.22168 187.669586 2553.582275 212.072601 4057.833496 222.167603 3248.843018 222.19606 19076.236328 222.238113 14366.464844 240.104797 675082.9375 240.142807 4878.273926 240.209274 71614.257812 240.232193 10938.59082 240.268341 8748.107422 254.75354 2163.297607 END IONS BEGIN IONS TITLE=CCMSLIB00016348504 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C)(C)C(=O)O INCHI=InChI=1S/C14H25NO2/c1-4-5-6-7-8-9-10-11-12-15-14(2,3)13(16)17/h8-11,15H,4-7,12H2,1-3H3,(H,16,17)/b9-8?,11-10+ INCHIAUX=IKBLFKVTEQNQSU-VVKPDYKWSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348504 SCANS=5477 54.213692 1669.459351 55.055019 4662.710938 57.07048 2041.853027 57.1675 1712.720459 57.489811 1474.54541 58.06599 12483.712891 63.050091 1495.950439 65.039207 3751.079102 65.873154 1835.435913 67.054932 265069.09375 67.114807 1664.421265 68.215088 1869.074219 69.070511 12177.924805 70.316238 1629.059326 72.335518 1789.246704 79.054741 4352.970215 81.066689 4746.863281 81.070396 237719.53125 83.086037 6189.614258 84.081306 2334.111816 87.703056 1928.786987 92.549454 4699.683594 92.554832 4020.507324 95.081047 4849.459961 95.085876 280843.71875 97.076271 23639.539062 104.070824 79759.382812 109.076134 28730.314453 120.396942 1879.522095 137.132187 101066.0625 137.142883 3290.783447 138.1026 5034.763184 146.229218 1989.244141 222.196182 30817.046875 222.238693 4314.390137 223.18869 2830.248047 240.105774 4212.972656 240.140015 4643.185547 240.171555 3246.039795 240.207138 121368.28125 240.232391 13991.605469 240.268936 7716.437988 END IONS BEGIN IONS TITLE=CCMSLIB00016348505 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-8-11-14-17-16(15(18)19)12-9-10-13-16/h6-8,11,17H,2-5,9-10,12-14H2,1H3,(H,18,19)/b7-6?,11-8+ INCHIAUX=IOKRLSMLHZODPF-HIRHDMDCSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348505 SCANS=5478 55.055069 35388.8125 65.039391 45761.867188 67.045197 16475.65625 67.054947 2780184.0 69.070602 124971.03125 79.054688 62856.640625 81.070427 3073735.5 83.085922 60774.035156 84.076172 23294.091797 84.081291 520231.78125 92.550919 42454.949219 93.070351 22344.904297 95.085907 3622732.0 95.098488 20374.185547 97.076439 295102.84375 98.079811 46346.242188 106.851913 11776.149414 109.076233 179731.46875 109.101707 19473.914062 110.07988 39653.878906 130.086136 1723601.0 137.132233 1467322.625 138.102509 15769.970703 139.105698 18903.166016 155.14325 13398.536133 170.154037 31414.177734 170.19017 14779.555664 239.264267 14606.620117 248.211868 196143.8125 266.220093 118948.140625 266.254395 819922.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016348506 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-8-11-14-17-16(15(18)19)12-9-10-13-16/h6-8,11,17H,2-5,9-10,12-14H2,1H3,(H,18,19)/b7-6?,11-8+ INCHIAUX=IOKRLSMLHZODPF-HIRHDMDCSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348506 SCANS=5479 50.363239 7606.305664 55.055119 42537.136719 56.05043 8803.915039 56.17968 7656.930664 56.74379 8005.637695 56.752022 7966.602539 57.026981 7931.959473 57.07061 11435.646484 59.78043 9044.145508 60.407001 7070.666992 62.141621 8628.139648 65.039421 48275.378906 67.047539 13887.150391 67.054993 2516780.75 67.057953 30983.210938 68.05864 11025.6875 69.070633 113343.21875 72.081573 13746.137695 75.026993 28056.322266 79.054779 78964.789062 81.070473 2417023.0 83.086037 86281.3125 84.076157 14891.015625 84.081337 448648.90625 84.089043 13013.18457 89.811638 8562.853516 90.902977 8915.794922 92.548973 22737.759766 92.554497 18746.6875 93.070374 52305.957031 94.073547 21570.101562 95.08596 2888434.5 95.102203 12507.672852 97.076431 1677807.0 98.073593 55354.027344 98.079567 349915.53125 98.105118 11533.609375 99.077263 15589.760742 99.083214 60918.792969 107.086143 26966.511719 108.089523 12453.453125 109.068497 17298.423828 109.070457 13935.318359 109.076279 780985.125 109.101463 22847.632812 110.073174 7532.700684 110.079697 170642.953125 111.083214 45402.3125 114.091553 86836.226562 115.09465 20046.316406 118.173271 9364.845703 126.102608 32757.830078 127.10614 44211.847656 130.078323 14386.446289 130.086212 1281856.625 131.117661 118104.953125 132.121567 17922.316406 135.116333 48154.1875 136.120163 73469.296875 137.121048 14776.573242 137.123734 13622.698242 137.132324 1065968.625 138.102219 93357.523438 139.10614 101996.585938 140.109375 30738.865234 152.118332 36755.019531 155.143051 16908.800781 169.177567 48200.988281 170.154282 49978.3125 170.192505 75387.484375 196.196793 9680.857422 227.248291 21274.316406 233.477066 11140.492188 239.266068 27677.847656 248.211792 120588.578125 258.739624 10548.853516 264.241058 32718.96875 266.157349 13473.970703 266.256195 3939694.5 267.241852 17813.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016348507 PEPMASS=283.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H27NO2/c1-2-3-4-5-6-7-8-11-14-17-16(15(18)19)12-9-10-13-16/h6-8,11,17H,2-5,9-10,12-14H2,1H3,(H,18,19)/b7-6?,11-8+ INCHIAUX=IOKRLSMLHZODPF-HIRHDMDCSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348507 SCANS=5480 55.055 2158.298096 58.050289 1702.065918 61.89941 1769.510864 67.051773 2987.729492 67.054947 27803.023438 69.070427 1948.411377 70.065697 4389.828613 71.565559 1795.295532 72.044441 2019.484497 72.081207 7042.565918 73.065453 148131.125 73.068947 2851.282227 73.071579 3045.059814 79.054787 6095.621582 81.070229 6345.59375 84.081284 3137.477539 92.549004 2333.953613 92.55439 2957.229736 93.070267 3560.217773 94.692879 2092.081543 95.085831 7881.044922 97.065063 3440.828125 97.076393 4255.604004 98.060249 2555.178955 98.096733 8246.200195 107.085617 17727.78125 109.07605 3627.822754 109.094109 4275.564453 109.101349 59307.65625 112.075737 5941.501465 114.08326 3405.943848 114.091476 119040.695312 114.127243 2308.115967 128.14328 7400.204102 130.03334 2652.728271 130.050232 2459.449707 131.107224 2246.223877 131.117737 168730.40625 135.116669 5659.288574 143.117401 5390.095215 145.133575 1952.570801 152.143097 2564.346924 153.11673 2731.624023 153.127258 14093.106445 157.119598 2217.044922 157.133286 140102.078125 157.146713 3915.875977 194.099487 3683.052734 206.190781 4861.677734 210.221893 8796.347656 211.048889 3238.537354 224.162155 4620.980957 236.375046 2386.289062 238.072128 3841.739014 238.125458 45951.144531 238.149353 2965.390137 251.210815 12150.439453 265.225952 17510.171875 283.129761 75658.671875 283.233734 69492.015625 283.27475 11407.072266 283.310822 5709.848145 END IONS BEGIN IONS TITLE=CCMSLIB00016348508 PEPMASS=214.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCS INCHI=InChI=1S/C12H23NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h6-9,13-14H,2-5,10-12H2,1H3/b7-6?,9-8+ INCHIAUX=XUENIAFQSLJSOY-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348508 SCANS=5481 53.553291 118241.945312 53.852859 54367.078125 53.901829 66042.859375 55.055092 1928438.625 55.057709 76026.007812 57.070709 455612.03125 58.066021 228399.25 61.011459 744464.625 65.0392 193726.703125 67.055 14081301.0 68.058243 187815.453125 69.067596 54373.46875 69.070587 3043011.75 71.086342 408539.5 76.076317 1307992.0 77.53772 67129.375 78.037781 576840.9375 79.054649 341537.78125 81.07048 13305418.0 81.080482 85136.125 82.073708 205639.796875 83.086098 8057401.0 88.070633 75721.320312 88.076218 3727810.75 90.033524 244963.21875 90.037697 13175101.0 92.553413 90246.679688 93.070488 164263.4375 95.081284 279188.625 95.08596 16345543.0 96.089447 258823.125 97.0924 142701.8125 97.101601 4051965.25 107.153587 70957.234375 109.1017 171538.890625 137.132324 3838526.5 139.13942 93098.773438 168.174698 501332.59375 196.205673 512565.78125 214.148087 58347.339844 214.162781 1487381.25 214.182312 616292.5625 214.216232 63958744.0 214.249451 235119.359375 214.259247 401095.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016348509 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-2-3-4-5-6-7-8-9-10-14-12(11-17)13(15)16/h6-9,12,14,17H,2-5,10-11H2,1H3,(H,15,16)/b7-6?,9-8+ INCHIAUX=TXNLHJMLYFIDSI-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348509 SCANS=5482 55.055119 24766.21875 57.070759 10825.552734 57.871948 4415.20459 58.06617 12759.029297 61.011608 6807.439941 65.03933 23067.638672 67.042961 5046.745605 67.054993 1227779.125 69.070618 53768.765625 71.086349 20544.144531 72.081451 6899.996094 74.06073 9107.863281 75.027023 69123.070312 76.022331 12530.859375 76.076332 20161.097656 78.038048 9703.051758 79.054733 29220.005859 80.470718 6032.728027 81.07048 1183617.625 83.086166 48457.253906 86.097153 16623.326172 86.990753 5698.355469 87.026756 12297.624023 88.022079 443569.09375 88.076393 8128.644043 92.549347 18731.511719 93.07029 12326.389648 93.393547 5157.61377 95.081337 27639.958984 95.08596 1394994.125 95.09861 7117.876953 97.101463 10763.489258 98.240082 6786.669922 99.081017 26791.738281 102.037842 11863.181641 102.055321 25584.355469 102.072639 9529.481445 104.053177 20669.736328 105.000923 21059.927734 109.076279 197792.984375 109.101486 13408.387695 111.05571 16790.974609 114.091171 7723.533203 122.027153 183669.984375 122.035797 11689.185547 122.063553 7778.435547 123.117088 21046.273438 126.037498 14527.397461 126.09156 6650.935059 128.052933 33545.074219 128.107132 9973.498047 134.026947 903141.875 134.063583 16053.970703 135.116684 11978.064453 137.120987 5802.53125 137.124069 5793.23291 137.132324 437110.21875 151.111847 19072.779297 152.106918 13568.762695 154.159531 8091.797852 156.138336 63011.167969 158.063309 84348.8125 158.117706 11765.22168 160.059128 6499.956055 166.122513 19791.150391 167.070251 41249.507812 168.139832 5524.314453 169.104401 9949.160156 174.095703 5089.768555 180.668152 6808.574219 181.068756 7453.578125 181.118301 11202.361328 181.133499 154673.75 182.154236 13446.902344 183.08374 30372.675781 183.138092 7575.215332 198.131149 98439.953125 198.148712 14104.729492 198.222244 5573.212402 200.164154 52277.773438 208.115692 16006.740234 210.201828 9365.354492 212.146271 26755.478516 212.201675 6021.734375 226.104141 6360.491211 226.125565 168133.140625 226.17923 12701.482422 240.141464 15299.365234 240.177231 18057.642578 240.196533 8962.519531 240.215561 9053.123047 240.268234 17139.285156 258.131226 5305.925293 258.151886 251380.4375 258.201019 296858.625 258.224396 36770.59375 258.278687 551610.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348510 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-2-3-4-5-6-7-8-9-10-14-12(11-17)13(15)16/h6-9,12,14,17H,2-5,10-11H2,1H3,(H,15,16)/b7-6?,9-8+ INCHIAUX=TXNLHJMLYFIDSI-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348510 SCANS=5483 59.364071 1618.068115 67.054939 25584.0625 69.070717 2575.579834 72.081543 5754.163086 75.52906 2058.658936 79.054817 3605.61377 81.070518 20794.464844 83.085876 2258.461914 85.140297 2229.80542 86.060417 36269.050781 88.022034 391778.90625 88.040131 3019.968994 92.552048 2345.736328 93.070282 4843.074219 94.246696 1939.184082 95.085907 28891.457031 96.401154 1903.321655 105.001022 5744.334961 106.032257 3782.511963 107.085518 3272.478271 109.076134 16798.148438 113.022408 2851.474609 114.091522 42170.507812 122.027283 4441.951172 128.070526 10400.503906 131.109787 1574.62207 131.117737 83482.1875 133.101074 2304.170166 134.006836 5209.13916 134.026871 841679.1875 134.048157 6431.824219 135.11676 3677.661133 137.132233 10775.104492 138.102295 4401.427734 139.123596 2077.259033 140.106964 3885.222656 152.143158 3862.14624 156.138367 7605.489258 156.174911 6453.665039 157.141708 6045.995117 157.177902 9757.847656 169.08371 6388.775391 176.117813 4633.321777 181.169312 2416.594482 182.172913 7314.810547 187.224701 2780.378174 194.128571 62383.554688 196.14418 7991.605469 198.15976 31923.248047 199.143753 37859.441406 208.145218 10264.083008 212.146225 25380.078125 214.106979 3012.557129 216.170456 3887.727783 217.716309 2130.406494 240.169434 6239.513184 240.191681 2407.009033 240.213501 7547.054688 247.969193 2293.305176 258.15155 91895.570312 258.180695 50594.617188 258.224854 3614.221924 258.277985 4428.884766 258.300507 3577.483887 END IONS BEGIN IONS TITLE=CCMSLIB00016348511 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-2-3-4-5-6-7-8-9-10-14-12(11-17)13(15)16/h6-9,12,14,17H,2-5,10-11H2,1H3,(H,15,16)/b7-6?,9-8+ INCHIAUX=TXNLHJMLYFIDSI-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348511 SCANS=5484 53.039661 8162.325195 55.055069 30614.912109 57.545559 7397.364746 65.039322 43348.132812 67.047592 10074.376953 67.054962 2376496.75 69.070587 100791.71875 73.316177 9290.006836 76.022133 28833.556641 79.054779 49454.609375 81.07045 2279203.75 83.085938 58122.886719 86.060547 19023.765625 88.022148 86646.570312 92.548264 17629.035156 92.554176 22673.878906 93.070213 18120.921875 95.085922 2616303.0 99.89048 7931.491211 105.000687 36521.285156 109.101379 16455.173828 114.091492 18879.796875 117.910316 7344.03125 122.027069 379959.125 131.118088 49629.03125 134.026886 176399.296875 136.051605 7530.252441 137.132263 842903.75 149.898331 10084.105469 168.084167 9356.876953 181.169067 13082.919922 182.17244 16924.757812 198.160217 11839.78125 199.143463 25677.107422 238.397888 8144.865234 240.213608 27844.841797 248.526703 8024.497559 258.150208 37117.457031 258.178162 18243.316406 258.222504 28603.214844 258.276733 16244.100586 258.832794 9460.803711 END IONS BEGIN IONS TITLE=CCMSLIB00016348512 PEPMASS=211.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCCN INCHI=InChI=1S/C13H26N2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h6-9,15H,2-5,10-14H2,1H3/b7-6?,9-8+ INCHIAUX=XAHQTMISECWABO-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348512 SCANS=5485 55.055069 150627.0625 58.065899 1197053.625 65.039307 294211.375 67.054947 18159768.0 69.070633 856934.4375 75.088013 185957.296875 75.0923 3826109.75 79.054871 455533.84375 81.070427 22399698.0 83.085999 493402.53125 92.55011 563963.75 93.070221 106787.6875 95.085899 27686326.0 109.101273 260111.765625 114.091743 164511.203125 115.09507 126647.984375 123.033401 92952.898438 137.132233 10956542.0 194.189575 256597.609375 211.16304 416568.28125 211.216171 4342784.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348513 PEPMASS=339.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C18H34N4O2/c1-4-5-6-7-8-9-10-11-14-21-16(17(23)24)13-12-15-22-18(19-2)20-3/h8-11,16,21H,4-7,12-15H2,1-3H3,(H,23,24)(H2,19,20,22)/b9-8?,11-10+/t16-/m0/s1 INCHIAUX=CFHQPLVPIDBELP-VLJTZFRPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348513 SCANS=5486 52.941189 113985.023438 55.054901 162558.71875 65.039207 199020.03125 67.049568 196402.484375 67.054977 10078045.0 67.057854 153370.359375 69.07061 494798.625 70.065857 2126942.5 71.06115 533217.4375 72.068748 249763.078125 72.081558 1008007.1875 79.054489 367492.9375 81.070442 15821917.0 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ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H34N4O2/c1-4-5-6-7-8-9-10-11-15-22(3)18(20-2)21-14-12-13-16(19)17(23)24/h8-11,16H,4-7,12-15,19H2,1-3H3,(H,20,21)(H,23,24)/b9-8?,11-10+/t16-/m0/s1 INCHIAUX=HPFHTGSTCMSUPN-VLJTZFRPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348518 SCANS=5491 50.786419 37600.53125 52.48782 40618.554688 55.416199 39833.125 61.497478 45178.1875 65.039146 96217.6875 67.05497 3121424.0 67.057953 45009.355469 69.070549 235561.234375 70.065842 713507.0625 71.061127 272688.34375 72.069069 97356.828125 72.081497 345025.375 79.054802 88100.789062 81.070442 4816595.5 83.086014 87625.382812 84.817596 82213.828125 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666648.9375 295.2854 460615.9375 321.265289 210770.15625 322.247772 91945.117188 339.189484 202258.375 339.206879 152099.546875 339.274719 28393028.0 339.342438 179424.0625 339.359772 217112.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016348519 PEPMASS=339.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H34N4O2/c1-4-5-6-7-8-9-10-11-15-22(3)18(20-2)21-14-12-13-16(19)17(23)24/h8-11,16H,4-7,12-15,19H2,1-3H3,(H,20,21)(H,23,24)/b9-8?,11-10+/t16-/m0/s1 INCHIAUX=HPFHTGSTCMSUPN-VLJTZFRPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348519 SCANS=5492 55.055161 20533.632812 56.399929 18799.060547 57.04557 21004.472656 57.07061 21051.703125 58.484798 14215.810547 64.243423 15042.405273 65.0392 26462.285156 67.055 1727793.25 67.057907 23276.744141 67.060226 27159.189453 69.070602 96681.273438 70.065826 338519.71875 71.061096 115218.320312 72.044746 17115.054688 72.069023 45798.425781 72.081429 150698.28125 74.386383 16341.341797 79.054703 68687.34375 81.07048 2465021.0 81.614273 16801.277344 83.086121 62997.085938 84.081238 18759.361328 84.817703 29334.933594 87.079697 56527.605469 88.087448 3082278.25 92.549522 50553.242188 92.555511 31835.125 93.070297 33282.738281 95.085953 3333061.0 97.076393 72776.265625 98.060692 22554.722656 100.086899 23983.359375 109.076317 38017.789062 109.101608 35006.605469 112.08709 87374.875 113.071159 29045.814453 114.055527 21223.125 114.102722 252481.5625 115.086906 67422.460938 115.110588 710312.25 116.070793 1311289.25 133.097198 47887.5625 137.121201 20915.414062 137.124283 20209.810547 137.132309 1230016.5 138.037277 36122.261719 138.102432 24919.837891 140.117966 53551.375 141.065964 34132.648438 141.102066 100895.484375 142.133667 208751.0 147.099792 94611.125 158.092377 944599.9375 158.106445 34594.601562 158.109467 21356.966797 158.128601 2568434.75 159.159424 44435.324219 162.08577 19993.59375 182.093033 17989.957031 182.189926 22071.048828 183.075195 16127.755859 183.094666 16646.714844 183.184753 33229.03125 184.131714 27685.619141 184.20639 22940.1875 185.140045 31161.138672 186.123734 299775.15625 186.185318 25468.707031 191.139313 17922.132812 202.122147 30802.076172 202.142197 1613301.125 203.129639 25912.744141 203.150024 2604535.75 208.206131 155169.796875 226.7556 20645.287109 234.184586 27293.027344 250.227158 70338.460938 252.195465 126220.070312 294.216766 334775.4375 295.285065 201265.421875 321.264038 82635.703125 322.249054 72173.929688 339.118683 31995.820312 339.189545 88999.609375 339.205811 46257.503906 339.274841 13578208.0 339.341675 100036.734375 339.35965 103496.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016348520 PEPMASS=339.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H34N4O2/c1-4-5-6-7-8-9-10-11-15-22(3)18(20-2)21-14-12-13-16(19)17(23)24/h8-11,16H,4-7,12-15,19H2,1-3H3,(H,20,21)(H,23,24)/b9-8?,11-10+/t16-/m0/s1 INCHIAUX=HPFHTGSTCMSUPN-VLJTZFRPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348520 SCANS=5493 53.42218 20906.992188 58.155251 18954.240234 67.054993 1242308.0 68.223518 22632.066406 69.070457 65869.0 69.201637 22123.173828 70.065887 282651.21875 71.060883 105798.804688 72.081306 112765.21875 79.054626 60136.988281 81.070488 1905131.375 81.075378 68059.664062 81.11937 23796.378906 84.817833 43127.289062 87.079803 40285.996094 88.08744 2091920.5 88.092171 35880.777344 88.589378 23109.269531 92.311081 23060.927734 92.548286 38919.621094 92.554237 78325.921875 93.069839 24236.46875 94.918694 22210.027344 95.08596 2269391.25 95.091133 34031.78125 97.076271 47206.664062 98.43367 22146.480469 108.836411 28645.652344 109.075737 26655.490234 112.087013 50335.09375 114.102638 172145.03125 115.086678 49708.84375 115.110611 514101.125 116.070747 966439.6875 133.097351 34466.007812 137.132339 799841.875 137.142883 40208.882812 140.117691 34782.769531 141.101822 90623.640625 142.133957 161201.296875 147.099594 45726.117188 158.092392 702955.0 158.128586 2009311.125 159.160019 33668.972656 186.123322 190050.578125 202.122467 34000.554688 202.142151 1172308.875 203.150024 1950012.25 206.191071 31465.769531 208.205704 118247.054688 221.08522 27574.833984 250.227585 79453.046875 252.195206 90681.796875 294.217957 205298.53125 294.249451 47490.09375 295.286011 187084.296875 320.098236 28405.828125 321.263916 68814.375 322.248688 62515.835938 339.189667 108864.15625 339.205566 57470.726562 339.274872 12422791.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348521 PEPMASS=387.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H30N2O5S/c1-2-3-4-5-6-7-8-9-12-19-14(17(22)23)10-11-16(21)20-15(13-26)18(24)25/h6-9,14-15,19,26H,2-5,10-13H2,1H3,(H,20,21)(H,22,23)(H,24,25)/b7-6?,9-8+/t14-,15-/m0/s1 INCHIAUX=LDCCUCRCABDJHO-HOCQLOISSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348521 SCANS=5494 55.05505 12215.922852 57.070648 3007.526611 57.799301 2532.217529 65.039398 16141.972656 65.838432 2488.268799 67.054962 651994.6875 67.05777 9772.703125 68.050331 4082.658203 69.070602 35003.382812 70.065773 12745.44043 71.097893 2913.785156 71.484688 2513.187744 72.081413 12275.871094 76.02211 19416.041016 79.054871 22050.291016 81.070442 799363.3125 83.086143 20930.15625 84.044891 82491.015625 84.081306 28137.960938 86.990547 7343.148438 88.022118 41867.226562 88.08741 41680.074219 89.375664 2578.433105 91.869453 3211.449463 92.550629 13663.920898 93.070351 13610.411133 95.085907 956477.3125 95.098244 5384.780762 96.044701 3845.789795 97.076622 5433.000488 98.060303 10283.161133 100.075882 6096.247559 102.055107 4826.07666 105.000763 17508.267578 109.101387 12660.487305 114.055092 127252.242188 115.086647 3980.667236 116.070923 3897.849365 122.027046 537206.6875 126.102623 5298.297363 127.086739 3959.20874 128.07045 38910.40625 129.06604 7070.606934 130.035477 3988.10376 130.049789 279961.40625 134.011627 4121.501953 134.016449 4628.455078 134.026871 199163.578125 137.132278 327086.21875 138.102554 4784.03418 140.117386 5117.075684 141.101822 4184.418457 142.033051 40963.753906 142.049698 280115.34375 142.08638 3982.344238 142.13356 25544.625 148.060074 4405.307617 158.128448 51707.886719 158.364777 3747.691162 160.060349 6280.040039 168.067215 2871.887451 168.886154 3224.172363 170.026825 9693.469727 170.092255 3925.310791 172.042908 8644.416016 174.057907 5856.384277 186.123642 9030.84082 187.053558 20885.070312 188.037445 105833.414062 188.053131 2846.826172 199.053406 9018.628906 201.069153 12155.15625 202.179901 4891.227051 205.063751 8709.945312 215.048309 8401.954102 216.031754 5525.571289 217.064194 18665.529297 224.236313 9135.455078 227.049133 3547.125 233.058609 143940.234375 233.076553 3922.220215 234.042709 129119.382812 238.179184 3561.741943 245.058899 29139.052734 251.069016 477598.625 256.226624 35835.464844 256.263733 15639.709961 262.161865 6896.313965 263.069031 144122.09375 266.17453 135146.375 266.203278 5750.958496 267.242035 3193.331055 268.226318 12545.931641 271.88382 3238.83667 298.249176 6208.693359 298.282806 8685.087891 299.232483 3466.863037 299.269104 6790.32959 300.216461 8378.049805 300.252563 17802.175781 316.263763 24656.417969 341.190247 3747.614258 342.237854 3961.143555 342.274445 13856.039062 343.30484 5207.240234 343.342896 4218.691895 351.291962 7246.224609 369.183167 3856.935547 387.193695 184429.875 387.29364 100129.710938 387.332001 127701.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016348522 PEPMASS=409.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H30N2O5S/c1-2-3-4-5-6-7-8-9-12-19-14(17(22)23)10-11-16(21)20-15(13-26)18(24)25/h6-9,14-15,19,26H,2-5,10-13H2,1H3,(H,20,21)(H,22,23)(H,24,25)/b7-6?,9-8+/t14-,15-/m0/s1 INCHIAUX=LDCCUCRCABDJHO-HOCQLOISSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348522 SCANS=5495 56.8498 2180.41333 67.05471 5913.580566 71.982384 10233.238281 81.070641 14207.352539 82.539413 2734.43335 83.085922 2955.585205 84.044968 4621.979492 85.018677 11582.915039 86.015289 18795.308594 90.977219 28290.056641 92.550781 6591.973145 93.070862 2823.775146 95.085838 20686.955078 108.041817 12718.339844 114.055099 23382.816406 119.129913 3440.612061 126.982033 4568.864258 130.049667 19448.462891 137.132004 9156.839844 142.049652 51798.121094 144.008667 12431.665039 151.046997 4524.614258 152.03157 59385.585938 153.099701 11661.474609 155.080963 3153.066895 156.008698 7210.243164 158.963547 9129.947266 164.031448 57640.847656 177.062592 6643.25293 182.041656 4355.379395 205.477127 3157.213379 207.956161 18080.425781 210.019241 22691.177734 220.993423 14248.154297 221.051773 14818.013672 221.989746 14326.474609 241.060089 5538.753906 255.040222 12044.30957 256.023132 4733.291016 256.169647 3428.919434 257.176636 3232.983643 260.161438 9484.996094 265.190308 3726.971436 266.174316 21911.039062 272.167175 4244.62207 273.05069 7981.950195 274.161163 3878.971924 285.050842 14293.188477 287.173126 8387.708984 288.156281 633055.0 290.171692 48884.140625 291.206787 8078.587891 304.132385 3599.482666 322.143738 18020.490234 326.246368 11564.597656 347.175995 5303.153809 348.159668 4047.48999 363.172607 7466.163574 364.153992 6142.023926 365.18512 6968.194824 372.044983 3461.13623 381.183594 4341.817871 391.165497 114818.4375 391.202667 3064.87915 392.148926 22558.662109 409.175812 929474.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348523 PEPMASS=316.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-17-13(11-18)15(21)16(22)14(20)12-19/h6-9,11,13-17,19-22H,2-5,10,12H2,1H3/b7-6?,9-8+/t13-,14+,15+,16+/m0/s1 INCHIAUX=PRJBHGSMUJJUTQ-CUXNHDLCSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348523 SCANS=5496 53.039459 2918.038818 55.055038 14166.538086 55.700401 3194.916504 56.138882 3341.619873 60.045139 7855.578613 61.813229 3176.437744 65.039284 16145.926758 65.313309 2916.096436 66.135941 3203.991943 66.172043 3453.437988 67.047508 4806.323242 67.054947 849002.125 68.050034 3206.932129 69.070633 44205.339844 72.044937 17551.634766 72.68927 3685.15625 79.054863 29321.701172 81.070427 1043589.0625 82.07386 3985.387695 83.086151 23490.8125 84.044884 15629.030273 85.028709 8154.376465 91.054657 7232.53125 92.549377 9199.092773 92.554779 7493.506348 93.07032 11949.566406 95.073196 9872.805664 95.085907 1226109.25 95.102058 4162.035156 96.044823 6927.994629 96.088867 3894.759033 98.060249 4571.657715 102.055328 4609.588867 103.085167 3179.726318 109.076027 6097.834961 109.101334 10454.957031 109.820648 3498.115967 114.055389 3679.308594 116.888809 3200.029053 126.055153 9863.237305 127.038902 6751.169434 137.132248 573518.8125 138.102448 5748.543457 144.065567 39927.007812 162.07576 437465.0 162.127747 16669.939453 163.130768 19655.681641 170.099731 12758.292969 178.158737 125249.171875 180.086212 111179.4375 194.152664 4681.598145 209.210144 6943.615234 245.193008 3583.614746 252.103317 5818.100586 280.189148 11878.34082 280.261108 8686.542969 284.1315 6082.609375 298.200745 133005.140625 298.234161 8892.586914 316.158173 18796.115234 316.210693 56252.863281 316.276245 6002.563477 END IONS BEGIN IONS TITLE=CCMSLIB00016348524 PEPMASS=444.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H33N3O6S/c1-2-3-4-5-6-7-8-9-12-21-15(20(28)29)10-11-17(24)23-16(14-30)19(27)22-13-18(25)26/h6-9,15-16,21,30H,2-5,10-14H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/b7-6?,9-8+ INCHIAUX=DMSGJNPCJLVXDP-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348524 SCANS=5497 52.02129 2720.655762 52.63129 2955.957764 55.05508 21314.392578 56.050449 3157.344482 56.689259 2658.680176 57.045769 4405.526367 57.070671 6456.000488 58.996029 12166.777344 65.039253 21115.908203 67.054947 891399.75 68.058296 6179.790527 69.070549 42665.34375 70.065857 9883.356445 72.08149 14366.651367 73.065643 3318.675537 76.018448 6007.08252 76.022171 307217.53125 76.039932 9035.373047 79.054749 37538.195312 81.07045 1081487.5 81.080353 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3519.056641 137.132263 413232.28125 138.1026 10881.994141 138.135284 6046.854004 141.13826 5028.443359 142.032013 49164.804688 142.049362 38495.785156 142.122711 5623.891113 144.01123 133565.734375 145.06076 14006.999023 145.133011 3575.311279 146.02681 15975.588867 149.132187 4334.20459 151.112137 4166.570801 152.142929 8966.498047 153.065323 12452.807617 154.159027 13142.037109 154.659622 3921.501953 161.037872 4049.948975 161.132492 4268.819824 162.021652 707982.3125 164.118103 5302.42334 167.153961 17276.158203 168.157898 4901.894531 168.174194 7399.789062 170.026627 44021.921875 171.148834 3945.374756 177.033157 5185.604492 178.13356 3504.381104 179.048172 1151773.625 179.153458 4619.523926 180.051926 4574.316895 181.169708 53520.492188 182.091934 4170.285645 182.173248 7970.933105 183.185394 38206.476562 186.883011 3450.345947 187.052933 28506.8125 188.037399 6013.352539 191.048264 10644.910156 192.149582 9887.248047 195.120621 4731.37793 195.184174 4807.816895 197.550751 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137.124146 88686.03125 137.132324 7185032.0 146.027023 52780.078125 147.11702 59753.386719 148.03009 103860.625 148.042465 4033643.5 148.079941 61638.59375 154.159058 54683.433594 185.136154 90543.164062 199.122482 49733.929688 209.135986 54367.890625 226.125931 53914.464844 226.161545 292096.90625 272.134888 61780.59375 272.167694 2143165.25 272.202057 125801.132812 272.231201 72875.765625 272.276672 300910.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016348526 PEPMASS=272.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H25NO2S/c1-2-3-4-5-6-7-8-9-11-15-13(10-12-18)14(16)17/h6-9,13,15,18H,2-5,10-12H2,1H3,(H,16,17)/b7-6?,9-8+/t13-/m0/s1 INCHIAUX=MUVZXVBSDSJKNV-FGSFLUMDSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348526 SCANS=5499 53.431881 102003.679688 54.39711 92498.273438 55.055099 401556.90625 56.05024 171282.78125 56.633389 86512.054688 57.070889 108575.734375 58.542961 105570.195312 59.477989 83961.65625 63.105659 84944.132812 65.039177 566470.875 67.054962 34001348.0 67.062378 195695.296875 67.703682 107593.1875 69.070641 1265884.5 70.896751 103548.09375 71.378883 110311.03125 79.054718 805702.625 81.07045 34276488.0 83.086082 644268.0625 88.039711 418867.5625 90.037689 2626915.5 92.549507 339971.21875 93.070374 219405.546875 95.085922 39240992.0 95.09845 376358.15625 102.037453 1550776.375 102.056007 119064.734375 109.075943 238606.5625 109.101646 285857.6875 116.070389 209426.140625 118.032219 1818097.625 123.294823 118104.679688 126.200188 99458.625 127.403923 104347.21875 136.042496 8002078.0 136.051651 126224.625 137.132263 13904018.0 137.141251 285884.53125 148.030472 154825.171875 148.042404 4849544.0 166.660355 98777.835938 167.86554 103430.617188 176.117477 436714.28125 208.144211 788828.4375 270.042908 108183.039062 272.165131 515146.71875 272.195282 315708.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016348527 PEPMASS=262.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H27N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,17,18)/b8-7?,10-9+ INCHIAUX=OCYKTVJTTAEVHG-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348527 SCANS=5500 51.835838 193766.890625 53.295521 228503.84375 55.055092 405172.09375 65.039284 699389.8125 67.05497 38585996.0 67.057854 671191.0625 68.050049 223863.6875 69.070641 1929299.625 75.026993 721018.0625 79.054871 889454.25 81.070457 53165504.0 83.086067 945511.25 87.888206 235710.296875 90.037628 553410.8125 92.550323 654082.625 93.070427 515977.6875 95.08593 66065240.0 97.076447 3022399.25 109.076248 39633268.0 109.101723 772205.75 124.086967 7658602.0 126.083488 862570.0 126.102577 133711480.0 126.1175 627655.625 126.122032 922551.125 133.076172 326722.3125 134.082123 230616.796875 135.091629 926251.625 137.132263 16441903.0 137.143021 596288.6875 138.102264 2424918.5 186.130524 384676.78125 199.752151 241139.5 218.268921 259371.203125 245.20079 3310368.75 262.152802 356229.21875 262.194183 271169.40625 262.227264 76548232.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348528 PEPMASS=262.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H27N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,17,18)/b8-7?,10-9+ INCHIAUX=OCYKTVJTTAEVHG-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348528 SCANS=5501 67.051453 3696.667969 67.054962 73114.84375 69.070442 4035.018066 70.421913 1718.552734 75.026688 2371.311768 79.857941 1720.949829 80.018944 1881.875366 81.07045 109832.828125 81.074547 1447.503784 81.075439 3311.319824 83.085892 3052.181152 92.549828 4677.135742 95.085953 124582.0625 95.091003 2126.337402 95.092178 4666.588867 97.076271 3657.428467 101.06015 2503.520508 109.076271 72211.476562 124.087067 9895.797852 126.102577 249986.125 126.109779 2605.774658 130.065063 13253.019531 131.068283 14417.081055 135.091095 3257.528076 137.132339 27496.3125 138.102432 4269.86084 139.494949 2403.77124 143.945526 2020.787598 146.217422 2196.735107 201.335617 2135.03833 216.177399 6047.099121 245.200821 6232.766602 262.184265 19371.861328 262.2276 58621.96875 262.25238 4427.477051 END IONS BEGIN IONS TITLE=CCMSLIB00016348529 PEPMASS=262.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H27N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,17,18)/b8-7?,10-9+ INCHIAUX=OCYKTVJTTAEVHG-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:4939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348529 SCANS=5502 52.22575 1747.946167 52.522861 1527.508545 54.943802 1656.042847 58.0536 1496.729492 67.054787 7262.876953 68.495064 1940.025269 81.070282 5188.898438 92.54969 4386.823242 92.554871 3086.792969 95.085861 9504.15918 96.645988 1950.580322 109.076378 7883.242188 126.10273 19684.556641 137.132217 3014.776855 163.97139 1825.279053 169.085983 2609.574707 249.850327 1895.850098 262.180573 10364.771484 262.21875 22162.408203 262.253082 4119.479492 273.149292 1987.333862 END IONS BEGIN IONS TITLE=CCMSLIB00016348530 PEPMASS=284.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H27N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h7-10,14-15H,3-6,11-13H2,1-2H3,(H,17,18)/b8-7?,10-9+ INCHIAUX=OCYKTVJTTAEVHG-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348530 SCANS=5503 53.166599 1761.699829 53.671581 1930.489136 67.051987 3150.221924 67.055023 35687.578125 71.051773 3455.887695 73.065376 2402.91748 81.070473 37957.636719 81.736023 2043.160156 92.549393 5152.108887 95.085953 48920.035156 99.098488 1950.047607 109.076263 2614.991211 114.091347 5162.406738 115.705307 2104.193604 118.050278 5156.587402 137.132172 22190.595703 138.102356 3676.7229 148.042374 6766.080566 148.078629 10971.064453 150.038849 3232.138916 157.134109 2228.488037 178.132751 3262.882812 222.321671 2147.671631 222.371979 2203.999023 238.178818 9665.867188 238.21611 2703.333984 238.252045 5202.634766 275.398224 2269.366211 284.108795 1996.242065 284.132111 17528.048828 284.174683 2526.1521 284.208954 1064594.25 284.274078 25512.738281 284.327515 2924.297607 END IONS BEGIN IONS TITLE=CCMSLIB00016348531 PEPMASS=306.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H27N3O2/c1-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20(15)2/h7-10,13-14,16,19H,3-6,11-12H2,1-2H3,(H,21,22)/b8-7?,10-9+/t16-/m0/s1 INCHIAUX=LDGBSWLNBXSARE-OUENTQLPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348531 SCANS=5504 51.241409 288035.6875 53.16399 274215.875 53.717442 305705.53125 57.35593 292150.40625 60.36237 384415.21875 65.19912 307776.6875 67.054863 901012.5 72.923523 302961.125 76.55291 785248.5625 81.045486 906203.9375 81.070267 1413767.5 82.053673 366170.78125 83.061012 2573941.75 83.480362 309399.125 92.553429 1682557.125 95.060608 1829478.125 95.085838 1501865.625 96.068581 89469584.0 97.06337 654016.375 97.069977 640342.8125 97.076393 15995687.0 97.0812 302865.53125 107.06089 313128.5 109.076241 100375384.0 110.071487 50319092.0 113.811836 328023.25 123.055267 956160.125 124.06839 1442379.875 124.086952 215217872.0 124.101471 1115109.5 124.105949 1409185.25 125.070961 4948710.0 125.079491 934287.1875 125.094727 183743136.0 125.109444 847410.3125 125.1138 1213249.5 126.102463 2420909.5 135.054626 400587.84375 135.091644 425298.34375 136.042206 401618.96875 137.132874 414633.90625 138.103149 400227.3125 141.065903 1746981.25 144.657043 419583.6875 146.026917 484135.4375 152.081268 482701.875 153.065628 28403218.0 165.713593 357827.21875 166.159332 484405.5625 170.080078 321383.75 170.092026 16519569.0 176.143356 853362.375 180.077194 403499.71875 182.092758 371135.65625 194.092117 568522.4375 204.174866 467201.53125 219.18512 447637.9375 232.193527 1276881.0 233.200958 1564338.5 245.201004 2351921.5 262.227234 27439284.0 262.255981 751648.875 269.240906 482576.75 288.206512 3932747.75 306.124512 534520.375 306.216888 288023264.0 306.290283 1706241.5 311.342865 386986.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016348532 PEPMASS=228.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCSC INCHI=InChI=1S/C13H25NS/c1-3-4-5-6-7-8-9-10-11-14-12-13-15-2/h7-10,14H,3-6,11-13H2,1-2H3/b8-7?,10-9+ INCHIAUX=JXIZUFKDGCZCDG-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348532 SCANS=5505 55.055111 28599.810547 58.35387 10245.711914 61.01123 13538.998047 65.039223 35880.574219 67.054947 3230188.5 69.07058 158235.1875 71.269096 10855.557617 73.065468 17183.310547 75.026917 801512.625 79.054733 72895.796875 80.78437 11917.013672 81.070427 3533323.75 81.080101 19785.279297 83.085861 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INCHI=InChI=1S/C16H30N2O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18-16(2)19/h7-10,17H,3-6,11-15H2,1-2H3,(H,18,19)/b8-7?,10-9+ INCHIAUX=FMFGZCLHQKNAFL-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348533 SCANS=5506 52.415352 8989.540039 55.055111 24554.427734 59.01437 9942.849609 61.811901 9682.445312 65.039284 29428.927734 67.054947 1773246.75 67.218597 10202.380859 68.058273 184370.90625 68.459061 11699.050781 69.070663 84103.117188 70.065903 14146.71582 72.044983 49451.519531 72.081444 154331.484375 73.82473 11333.067383 79.054871 37080.734375 81.070427 2153136.0 82.073738 213766.984375 83.086014 30890.546875 84.081306 91564.320312 84.197189 12756.615234 85.084572 33428.03125 92.552872 50804.625 93.070198 16923.251953 95.085899 2621952.25 96.089188 338395.4375 97.076286 32616.039062 98.079567 16867.0625 109.076118 22109.519531 109.10141 21866.173828 110.07946 16091.047852 112.075256 14186.100586 114.091469 2190932.0 130.086075 218353.84375 131.090775 112771.632812 131.117752 3703893.0 137.121063 17157.617188 137.132217 1115779.875 138.135559 162174.1875 140.488541 11600.397461 143.116959 14141.644531 170.155106 11352.166016 170.220047 12263.923828 249.214798 32299.09375 266.7565 12736.386719 267.115753 185252.09375 267.241821 1028702.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348534 PEPMASS=267.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCCCNC(C)=O INCHI=InChI=1S/C16H30N2O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18-16(2)19/h7-10,17H,3-6,11-15H2,1-2H3,(H,18,19)/b8-7?,10-9+ INCHIAUX=FMFGZCLHQKNAFL-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348534 SCANS=5507 50.015739 6454.840332 51.023769 6938.813965 53.039509 17804.611328 55.054951 46005.707031 57.07077 6340.040527 60.0453 17636.128906 65.035873 6377.431152 65.039337 176814.6875 66.046944 5615.658203 66.809898 4866.484863 67.039383 7060.972168 67.043198 8530.458008 67.045433 13144.848633 67.04747 51565.242188 67.048897 27502.630859 67.05497 6180169.0 67.060867 47163.84375 67.062424 41007.589844 67.064629 16298.932617 67.068832 11042.182617 67.072197 5371.84375 68.058258 87028.632812 68.061546 7466.509766 69.070572 268081.5625 70.06572 41450.417969 71.086273 11348.040039 72.044868 41578.164062 72.078293 9631.65625 72.081444 671432.75 74.096863 4900.721191 77.039177 18028.96875 79.054787 251768.765625 80.062897 5860.791504 81.049881 12687.741211 81.05764 22136.46875 81.060463 67830.976562 81.062523 29618.212891 81.070457 9367861.0 81.078346 61027.640625 81.080467 48239.457031 81.085762 9453.051758 81.088951 12376.84668 81.0923 5847.788086 81.093918 4731.685059 82.069138 7418.57959 82.073723 112705.09375 83.086037 150986.15625 84.081306 53023.285156 85.084663 13953.469727 89.107964 7531.966797 91.054947 6609.487793 92.548523 14551.22168 92.554832 11103.941406 93.070389 78763.734375 95.049568 6201.647949 95.059799 13810.583008 95.065971 13828.523438 95.069656 24351.455078 95.073227 83167.578125 95.075951 56260.753906 95.085938 11311156.0 95.095963 67300.460938 95.098732 54538.035156 95.105453 11692.90625 95.10939 13226.15625 96.082321 6981.302246 96.089203 166592.65625 96.441437 5248.830566 97.076134 21966.701172 98.079742 14867.661133 109.076271 10431.979492 109.101479 91191.53125 112.07592 67588.671875 114.056473 14809.119141 114.065269 11093.911133 114.070213 25266.4375 114.07486 79122.539062 114.078201 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TITLE=CCMSLIB00016348535 PEPMASS=212.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCCO INCHI=InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15/h6-9,14-15H,2-5,10-13H2,1H3/b7-6?,9-8+ INCHIAUX=CGAVNXVXAUBHDW-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348535 SCANS=5508 58.0494 2204.735107 58.065929 11179.597656 65.039413 4493.213379 67.05497 249455.625 68.054543 2648.914795 68.058296 72349.976562 68.061707 5343.870605 69.070702 10782.834961 70.073982 3095.844238 71.982758 449060.03125 72.979218 2621.290283 72.986168 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isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCCO INCHI=InChI=1S/C13H25NO/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15/h6-9,14-15H,2-5,10-13H2,1H3/b7-6?,9-8+ INCHIAUX=CGAVNXVXAUBHDW-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348536 SCANS=5509 55.054981 385462.8125 57.070709 82270.679688 58.065979 341860.1875 65.039307 305182.78125 67.047546 154601.796875 67.054993 24762554.0 67.060768 151270.515625 67.062241 136235.234375 69.070633 1102367.625 71.085983 67410.367188 74.060547 74559.617188 76.06987 70390.609375 76.076347 4901174.0 79.054871 433721.03125 81.057587 70417.570312 81.060493 200818.421875 81.062828 98308.34375 81.07048 28262166.0 81.080338 232650.453125 83.086082 689905.1875 89.798103 60986.085938 90.037827 59090.808594 92.548813 117498.523438 92.554573 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SPECTRUMID=CCMSLIB00016348537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348537 SCANS=5510 50.199581 7007.77002 53.039539 10102.488281 55.055 66969.953125 55.057259 8630.719727 55.274281 8040.32959 55.76033 8114.427246 56.455139 8765.647461 57.070759 21365.832031 60.251389 7569.118652 65.03936 100191.273438 65.820824 8122.400879 67.047592 43190.054688 67.054977 5318559.0 67.068863 11256.152344 69.067177 4746.428223 69.070557 259084.109375 69.074379 11587.389648 70.065842 101135.539062 71.086349 16996.345703 72.07309 29839.757812 72.078453 70001.992188 72.081467 3412024.75 77.039253 11170.768555 79.054771 114311.585938 81.060509 63965.988281 81.062912 36371.789062 81.066833 149543.0 81.070457 7513873.0 81.080338 40202.289062 83.086113 132209.3125 89.103287 10058.855469 89.107811 750884.6875 92.550041 16380.585938 93.070457 41532.566406 95.059128 15908.194336 95.069687 24206.392578 95.073372 76207.140625 95.07618 57990.285156 95.081223 163069.9375 95.085938 9128087.0 95.098503 45176.34375 95.109383 14551.753906 109.10141 71572.132812 111.093147 8968.602539 137.110504 32582.980469 137.123932 65029.441406 137.132294 4186996.0 157.369461 9281.107422 160.675293 10511.868164 196.246201 10826.648438 208.205673 616166.25 213.198517 9956.660156 225.232117 2661818.75 249.879623 9955.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016348538 PEPMASS=298.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/C=CCCCCC)C(=O)O INCHI=InChI=1S/C16H27NO2S/c1-3-5-6-7-8-9-10-11-12-17-15(16(18)19)14-20-13-4-2/h4,8-11,15,17H,2-3,5-7,12-14H2,1H3,(H,18,19)/b9-8?,11-10+/t15-/m0/s1 INCHIAUX=IGYRXXWBRMHJJB-NXMHXSCBSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348538 SCANS=5511 53.039459 4294.757812 55.05508 13736.09082 59.608509 2337.719238 61.388519 2437.898193 65.039307 19414.716797 67.054993 1051275.625 67.057861 13314.642578 67.062233 7430.720703 67.543358 2209.215576 69.070633 46760.019531 73.007103 3277.265869 73.01133 112889.632812 74.097343 2826.668945 79.054741 28587.474609 79.058319 2572.123779 81.060493 8486.649414 81.070473 1109364.625 81.080353 7479.762207 83.086121 34420.644531 88.388802 2732.4021 92.547523 2717.551514 92.552673 9744.455078 93.070267 8446.492188 95.073776 7168.625488 95.076263 6260.255371 95.085953 1304694.5 95.098457 8362.758789 96.068512 4128.952148 96.081177 57532.699219 97.076538 18345.597656 109.076317 26296.134766 109.101318 9240.15918 114.083397 3484.817871 114.09153 115289.734375 114.12722 4170.68457 115.111938 6075.566895 120.011627 4546.026855 126.102577 18145.566406 130.085861 3055.287842 137.124084 6436.012695 137.132309 395452.5 138.102203 18572.679688 142.077393 3561.294678 142.086136 318438.78125 142.122894 7773.974609 142.158661 19817.560547 143.037109 5231.565918 143.125992 8456.637695 143.162704 14628.823242 145.022888 15819.359375 145.031601 799319.125 154.159119 5946.827637 162.044037 5144.023926 162.047195 3196.455566 162.058136 195903.015625 162.078293 3375.77417 162.130997 2782.164307 174.058411 3975.962891 174.131042 31327.257812 178.134064 14619.62793 178.158966 2969.177979 184.169174 3743.294678 186.172668 2665.5354 193.174835 2523.705322 196.20639 11506.640625 197.208908 19539.205078 210.130936 7780.760742 248.212006 8681.551758 280.172699 4060.127197 280.233765 2729.06958 298.141724 4626.449219 298.182922 15516.777344 298.248962 155511.296875 298.27774 4478.412598 298.325806 34258.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016348539 PEPMASS=298.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/C=CCCCCC)C(=O)O INCHI=InChI=1S/C16H27NO2S/c1-3-5-6-7-8-9-10-11-12-17-15(16(18)19)14-20-13-4-2/h4,8-11,15,17H,2-3,5-7,12-14H2,1H3,(H,18,19)/b9-8?,11-10+/t15-/m0/s1 INCHIAUX=IGYRXXWBRMHJJB-NXMHXSCBSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch5_P5_B6.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348539 SCANS=5512 55.055092 178566.625 57.070721 50845.984375 65.039284 118230.085938 66.071251 24614.900391 66.282227 29996.509766 67.047546 48343.1875 67.054977 10181902.0 67.0578 159350.921875 67.062286 54572.964844 67.990952 28733.240234 68.776192 29678.878906 69.070641 460607.34375 71.086357 28856.501953 73.01133 930408.25 75.027061 52855.988281 79.054817 265469.96875 81.060883 62282.855469 81.070473 10647135.0 81.080399 70355.523438 83.086029 371281.4375 92.551826 77334.992188 93.070297 109071.671875 95.06134 176177.234375 95.085953 12245796.0 95.098549 69746.296875 96.081299 144266.75 96.089272 35034.492188 97.101357 55536.113281 102.010643 44933.589844 109.076332 244612.078125 109.101547 108001.078125 114.09153 375779.3125 120.011833 68762.226562 131.03688 413109.5 133.033798 40221.613281 135.10762 103360.179688 136.087738 27583.947266 137.121017 45084.605469 137.123856 44345.699219 137.132294 3866257.0 142.086121 994124.0 143.036865 1033242.5625 145.022263 94856.523438 145.031662 7227499.0 154.157883 32892.5 157.665726 34017.167969 160.044708 59655.089844 160.063675 224272.328125 162.058792 2531424.0 168.174774 211359.78125 172.063156 455692.65625 174.058777 55327.023438 174.1306 153911.640625 180.113907 30455.099609 280.172607 32629.849609 298.111389 55380.019531 298.204651 2655412.5 298.31076 58530.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016348540 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C)(C)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(4-6(9)11)10-8(2,3)7(12)13/h5,10H,4H2,1-3H3,(H2,9,11)(H,12,13) INCHIAUX=XXHAYTYVVPLJGE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348540 SCANS=5513 50.986019 1324.884155 56.37928 1300.231812 57.551472 1580.001343 58.065701 1749.041748 58.950432 1421.901733 60.473541 1492.350586 62.700218 1974.058594 69.03421 25612.441406 77.990051 2036.497681 86.05558 2331.635986 86.060623 47513.554688 87.044487 6035.185059 88.470917 1691.129028 92.549873 2628.662842 92.554916 2552.549072 103.086967 8843.814453 104.070976 49607.828125 106.543953 1688.92627 112.075851 8806.552734 112.694077 2037.634644 114.09153 4054.452637 119.315987 1788.36145 123.803177 1743.974976 129.065735 2174.04834 130.086273 159525.953125 130.09433 3158.006104 130.122604 2651.824463 130.142288 6387.261719 144.080643 4595.358398 144.101791 3856.041016 154.086136 54433.054688 155.069778 5060.796875 171.148834 1851.808105 172.096634 284759.03125 172.127472 2617.845215 189.123611 5892.777344 189.160538 8718.526367 189.177017 2253.081055 END IONS BEGIN IONS TITLE=CCMSLIB00016348541 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C)(C)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-5(4-6(9)11)10-8(2,3)7(12)13/h5,10H,4H2,1-3H3,(H2,9,11)(H,12,13) INCHIAUX=XXHAYTYVVPLJGE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348541 SCANS=5514 55.957722 1343.696655 56.25803 1706.857544 56.478539 1607.647461 58.065899 6931.964844 63.932442 1515.421021 64.28447 1485.692749 64.562599 1445.750366 67.866463 1555.721802 71.982803 4513.109375 72.081558 3047.790039 81.680878 1794.258057 84.081383 55328.089844 84.518257 2001.800659 86.015327 2853.868652 92.548431 3396.464355 92.554703 6790.740723 102.091728 31869.023438 112.076233 2585.997559 114.09201 2040.157349 117.168808 1859.422119 126.052521 5187.779785 126.091438 3885.624512 129.101837 7873.120117 129.13887 2247.800293 130.066559 3824.374512 130.070557 2434.326904 130.086273 694308.625 130.106003 22005.523438 130.120514 1508.996094 130.141891 5516.141113 143.117844 36954.242188 144.080505 3535.792969 144.101776 5985.027832 148.084412 135069.0 168.614899 1886.380005 171.113373 1845.539062 172.095551 1856.846436 189.06485 3968.074219 189.123322 85153.367188 189.140945 2517.571777 189.159561 7819.814453 202.724045 2293.609619 END IONS BEGIN IONS TITLE=CCMSLIB00016348542 PEPMASS=215.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C10H18N2O3/c1-7(6-8(11)13)12-10(9(14)15)4-2-3-5-10/h7,12H,2-6H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=GFMUILHGDLKAQU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348542 SCANS=5515 64.980682 1623.479126 71.979393 3041.658936 71.982803 36799.105469 75.408386 2208.45459 82.950592 2123.398682 84.081322 18334.550781 85.019028 53439.101562 85.024147 3268.32373 90.977074 9104.737305 92.552544 5896.994141 108.042099 2947.527344 110.089043 3517.069824 110.096741 104058.101562 110.102943 1545.138184 116.62207 2183.311523 128.10704 75660.921875 151.084198 8142.854004 152.107208 7767.849121 153.099854 9310.415039 156.045547 2898.890869 156.067566 3552.083008 156.101822 1005452.125 156.128296 7822.906738 169.133347 131162.3125 174.014053 9909.945312 174.038208 4278.425781 174.049973 318168.59375 174.099838 3085.075439 176.115219 5097.903809 195.350571 1916.596191 215.082535 33436.550781 215.138947 194606.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016348543 PEPMASS=237.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C10H18N2O3/c1-7(6-8(11)13)12-10(9(14)15)4-2-3-5-10/h7,12H,2-6H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=GFMUILHGDLKAQU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348543 SCANS=5516 50.122971 1447.041138 52.686001 1716.692871 68.610931 1840.831543 83.365143 1725.456543 83.728416 1814.824585 85.494873 1949.631226 104.992668 2446.470459 112.021019 1893.191772 125.068611 287043.3125 139.996796 1981.830811 146.617111 2067.744873 146.865097 1872.42041 169.479919 2160.374023 174.016479 4206.085449 174.049988 378752.78125 175.053375 5417.466797 178.08374 75823.429688 178.099854 3243.0354 192.062042 2854.684814 196.057098 3022.560059 196.111771 2035.05542 219.111481 2545.595703 235.399582 2051.143066 237.083572 8281.426758 237.12059 137467.546875 237.138367 5050.563477 END IONS BEGIN IONS TITLE=CCMSLIB00016348544 PEPMASS=163.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCS INCHI=InChI=1S/C6H14N2OS/c1-5(4-6(7)9)8-2-3-10/h5,8,10H,2-4H2,1H3,(H2,7,9) INCHIAUX=COUSWXWYMAXERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348544 SCANS=5517 57.341759 92614.117188 60.045189 707133.125 60.655319 89936.726562 61.011459 2975479.25 61.014481 181152.109375 68.002892 78186.039062 86.060539 582499.75 87.026833 1891402.875 92.191841 100042.898438 92.549042 153573.921875 92.554237 136531.5 103.086922 1367391.375 104.023216 132845.15625 104.025627 120279.40625 104.038773 736597.5 104.053268 124540736.0 104.064423 644723.5 104.067848 808366.75 104.084961 135864.71875 128.854462 95309.492188 131.177994 94061.90625 146.062744 182263.796875 163.089859 16490900.0 163.152252 428808.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348545 PEPMASS=163.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCS INCHI=InChI=1S/C6H14N2OS/c1-5(4-6(7)9)8-2-3-10/h5,8,10H,2-4H2,1H3,(H2,7,9) INCHIAUX=COUSWXWYMAXERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348545 SCANS=5518 50.243561 94575.429688 60.045269 518660.4375 61.011459 1643740.75 68.549828 102281.492188 75.219223 109044.59375 86.060516 371320.90625 87.026901 878201.25 92.552811 340826.5625 101.148987 111318.359375 103.086861 669563.125 104.03891 340455.90625 104.05323 64673120.0 104.064537 304806.59375 104.06736 362282.40625 163.069305 153526.828125 163.089828 8287742.0 175.602066 115552.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016348546 PEPMASS=163.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCS INCHI=InChI=1S/C6H14N2OS/c1-5(4-6(7)9)8-2-3-10/h5,8,10H,2-4H2,1H3,(H2,7,9) INCHIAUX=COUSWXWYMAXERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348546 SCANS=5519 51.8381 139260.125 53.442039 134984.359375 55.048229 172023.390625 60.0452 389156.875 61.011478 2899098.25 86.060463 697093.0625 87.026894 1712196.625 92.554329 431092.59375 96.123138 203453.765625 103.086937 915169.125 104.038986 589532.5625 104.053238 108815776.0 121.69458 182542.40625 146.063339 215736.40625 154.597214 204857.734375 163.089859 15015271.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348547 PEPMASS=163.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCS INCHI=InChI=1S/C6H14N2OS/c1-5(4-6(7)9)8-2-3-10/h5,8,10H,2-4H2,1H3,(H2,7,9) INCHIAUX=COUSWXWYMAXERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348547 SCANS=5520 50.298512 129497.195312 51.425369 131156.609375 60.0452 582020.1875 61.011478 2670781.25 61.014561 244500.734375 72.655533 157144.546875 86.060677 506693.46875 87.000931 158825.75 87.026749 1565302.5 89.922073 165701.46875 92.551193 716530.625 101.792259 147346.875 103.086922 1081903.75 104.034851 249698.59375 104.039078 631920.875 104.053223 102489568.0 105.865509 154979.96875 138.14241 166062.21875 140.953125 156366.546875 146.037216 453404.84375 163.068832 205906.28125 163.089798 12822026.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348548 PEPMASS=185.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCS INCHI=InChI=1S/C6H14N2OS/c1-5(4-6(7)9)8-2-3-10/h5,8,10H,2-4H2,1H3,(H2,7,9) INCHIAUX=COUSWXWYMAXERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348548 SCANS=5521 51.90575 1618.248413 55.055099 17838.402344 70.174171 1997.867798 72.044891 6229.333008 72.081543 27825.466797 72.293503 1903.792725 84.081467 12552.6875 86.060677 1968.009399 86.097038 2073.054443 92.548882 2258.659424 92.553528 3987.911621 97.747566 1963.022949 98.096916 2695.102783 99.055359 2003.085693 99.092323 2524.47998 100.087181 7941.584473 100.856377 1888.354248 107.743889 2212.385254 114.016434 49506.117188 114.083504 4953.61084 114.091614 110179.570312 125.069077 13888.976562 126.016159 35479.070312 126.035103 4762.823242 126.091507 7993.845215 126.102524 8764.202148 126.119087 2712.865479 126.127777 41261.21875 132.026733 2960.19873 144.026611 4240.180664 144.06601 3000.438232 144.1017 12732.941406 153.084991 2994.234863 159.281494 2508.351807 164.088898 2353.904541 168.062912 274723.125 176.946289 2234.145508 185.071823 192095.734375 185.089539 159016.21875 185.10788 4600.443359 185.126831 2109.161865 185.13829 11022.587891 185.164719 549628.875 185.199936 8258.162109 185.217331 6503.969727 187.1017 2493.467773 187.740936 2765.873535 201.542938 2159.587646 END IONS BEGIN IONS TITLE=CCMSLIB00016348549 PEPMASS=207.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CS)C(=O)O INCHI=InChI=1S/C7H14N2O3S/c1-4(2-6(8)10)9-5(3-13)7(11)12/h4-5,9,13H,2-3H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=OLRCYNIAHCYANX-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348549 SCANS=5522 58.99596 2820.411621 73.318863 1687.760986 76.022186 3698.699951 85.011223 7435.021484 86.990227 3802.360107 90.037277 2729.597656 92.548759 2412.639404 92.553497 3634.219727 102.037567 48880.472656 105.00071 8094.96582 105.070229 2319.221436 109.076477 3592.960938 116.74498 1659.535156 120.047661 5416.955566 124.899834 1718.798096 126.332748 1773.294434 131.006226 3641.690674 131.016159 55352.3125 133.100891 2130.919922 144.047852 4898.998047 148.018326 2818.211426 148.042572 660804.6875 148.0746 3724.94751 148.094894 1862.924438 148.111603 16204.477539 161.074142 27722.498047 162.091614 3411.822266 165.113708 2740.136719 189.987228 5954.981445 200.947662 1833.720947 207.015396 3170.604004 207.078552 42406.589844 207.113205 17441.671875 207.127121 6069.694336 207.146606 2504.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016348550 PEPMASS=207.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CS)C(=O)O INCHI=InChI=1S/C7H14N2O3S/c1-4(2-6(8)10)9-5(3-13)7(11)12/h4-5,9,13H,2-3H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=OLRCYNIAHCYANX-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348550 SCANS=5523 58.338348 77176.523438 58.995991 353494.34375 60.045238 310418.46875 64.823997 77360.679688 65.340584 78970.328125 67.93277 76920.132812 70.066078 98870.375 76.022209 777324.125 85.011208 1107680.25 86.060654 324057.5 86.990448 757722.9375 89.884872 91123.382812 91.964737 81767.664062 92.551552 286434.65625 102.037567 7014748.5 103.086884 296685.53125 105.000893 1265494.625 106.619308 76266.132812 108.485458 89925.03125 115.713997 94736.921875 120.048073 650310.5625 123.259872 100385.53125 131.016129 8376128.0 131.030396 136587.1875 142.242035 87074.09375 142.90451 88111.796875 144.047318 558478.0 145.337921 83420.523438 148.018066 620438.8125 148.042557 99912096.0 148.061661 519352.1875 148.067276 713821.0 161.074158 2452012.0 162.767838 82376.34375 190.052689 301161.09375 206.18074 99126.53125 207.079575 7944954.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348551 PEPMASS=207.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CS)C(=O)O INCHI=InChI=1S/C7H14N2O3S/c1-4(2-6(8)10)9-5(3-13)7(11)12/h4-5,9,13H,2-3H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=OLRCYNIAHCYANX-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348551 SCANS=5524 54.159431 1499.512695 57.161629 1921.842896 76.021751 2997.082031 85.010521 3188.925781 86.060158 2441.060791 86.989906 2843.925537 92.327713 1756.857544 92.456062 1841.093628 96.943359 1826.715454 102.037537 21936.970703 105.000443 2285.817627 105.069656 2744.356445 108.041939 6195.986328 109.045143 4939.138672 131.007614 2548.856201 131.01619 28868.623047 148.042542 341441.5625 148.075211 3243.251221 148.111877 16918.888672 161.074036 9911.861328 162.090698 1904.373413 168.065033 2321.507568 179.092789 5999.793457 189.98703 1886.974365 207.052826 2236.094971 207.093704 348509.75 207.14743 3274.367188 225.5224 1857.411255 END IONS BEGIN IONS TITLE=CCMSLIB00016348552 PEPMASS=229.062 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CS)C(=O)O INCHI=InChI=1S/C7H14N2O3S/c1-4(2-6(8)10)9-5(3-13)7(11)12/h4-5,9,13H,2-3H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=OLRCYNIAHCYANX-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348552 SCANS=5525 57.264709 76416.625 77.454674 60817.183594 86.682983 69441.875 90.670357 54096.960938 92.047394 113329.429688 92.54882 136136.875 92.554207 127309.90625 108.042328 414139.34375 119.531197 67018.164062 125.068619 8479009.0 125.075752 125658.953125 125.07843 134380.28125 126.982513 186528.90625 144.009094 494985.59375 166.032425 68133.226562 170.024429 17781140.0 184.041733 100698.585938 189.34111 73422.367188 212.036194 80949.960938 221.154877 74320.367188 229.061539 22491430.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348553 PEPMASS=326.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19N3O5S2/c1-5(2-8(12)14)13-7(10(17)18)4-20-19-3-6(11)9(15)16/h5-7,13H,2-4,11H2,1H3,(H2,12,14)(H,15,16)(H,17,18)/t5?,6-,7?/m0/s1 INCHIAUX=PQAWIUIDHSOOLM-HUDPQJTASA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348553 SCANS=5526 56.013889 1842.832764 57.377201 1743.836304 59.452351 1897.036865 66.806427 2034.320557 67.353439 1936.944458 68.050232 11550.933594 70.065788 20488.777344 74.006439 5257.727051 74.024429 8834.425781 75.474121 2248.991455 84.044792 9990.326172 92.552567 10427.132812 100.021973 17261.455078 102.03746 5671.311035 103.086922 13404.832031 104.246712 2355.749512 107.994057 2564.99585 110.009743 4221.102051 114.038017 3834.587402 114.055183 206317.109375 120.011467 7347.608398 129.065903 5282.081055 130.049713 23049.921875 132.003067 2752.669678 133.101303 5566.416016 142.032089 2726.730713 144.467804 2088.962402 146.026917 257422.28125 148.042831 2827.550781 149.115524 2231.471924 151.035629 3417.704102 151.983322 218125.171875 153.9991 32797.050781 156.065659 3025.69165 159.058258 13600.376953 160.042709 6394.184082 162.022491 3461.796875 173.092255 19308.261719 180.014557 7230.813965 186.022049 6641.30957 188.037628 9537.082031 196.142441 2401.448242 197.041122 129362.5625 197.059921 4254.096191 199.071152 18134.408203 203.047836 3472.195068 205.063934 135674.234375 207.080826 3117.783203 217.054459 2314.573486 231.042847 31526.791016 239.050278 3167.313721 241.030533 3038.938965 249.030731 1968.115967 249.053543 61962.378906 251.068008 2994.463135 267.02063 11700.572266 267.046204 107304.820312 267.141907 2561.195557 304.623199 2183.453613 308.072266 4037.028564 326.055267 13846.798828 326.08667 72044.679688 340.562103 2456.071289 343.670044 2231.619629 END IONS BEGIN IONS TITLE=CCMSLIB00016348554 PEPMASS=348.065 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19N3O5S2/c1-5(2-8(12)14)13-7(10(17)18)4-20-19-3-6(11)9(15)16/h5-7,13H,2-4,11H2,1H3,(H2,12,14)(H,15,16)(H,17,18)/t5?,6-,7?/m0/s1 INCHIAUX=PQAWIUIDHSOOLM-HUDPQJTASA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348554 SCANS=5527 52.643791 1809.436279 59.822739 1855.538086 62.110279 1857.360596 62.45393 1999.455444 67.884827 1929.13501 83.182083 2070.329102 87.574829 2166.26123 90.977257 4629.468262 92.548698 4495.361328 92.55471 5671.62207 95.010567 3737.808105 95.801933 2113.807373 109.476593 2440.106201 110.021088 3719.165771 123.576057 2356.432373 125.068588 32596.638672 129.102753 3491.08667 141.993103 26617.662109 144.009216 4965.193359 151.084122 32626.419922 152.031387 15927.155273 155.024918 5746.905273 158.654175 2667.089111 170.024353 4028.535889 175.980881 230252.875 191.042084 2499.716553 195.0737 7175.428223 199.051254 4686.71875 201.99649 7279.683594 217.991928 3659.459229 219.022934 51440.609375 221.053055 8464.385742 222.037369 3814.484131 226.015305 3081.930176 227.04599 51831.480469 229.061234 11438.639648 239.064148 5306.182617 248.226791 2380.748535 253.025803 12666.743164 259.017303 3372.971191 261.033997 16403.847656 263.012634 67163.695312 267.353149 2515.875 271.036316 19596.220703 282.121765 2361.087158 289.028381 87522.90625 303.042999 14695.689453 330.055206 5738.34375 331.04126 4576.491211 348.065308 327162.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016348555 PEPMASS=326.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(N)N[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19N3O5S2/c1-5(14)2-8(12)13-7(10(17)18)4-20-19-3-6(11)9(15)16/h6-8,13H,2-4,11-12H2,1H3,(H,15,16)(H,17,18)/t6?,7-,8?/m0/s1 INCHIAUX=NBFIFIKBVFGMDG-WTIBDHCWSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348555 SCANS=5528 56.013889 1842.832764 57.377201 1743.836304 59.452351 1897.036865 66.806427 2034.320557 67.353439 1936.944458 68.050232 11550.933594 70.065788 20488.777344 74.006439 5257.727051 74.024429 8834.425781 75.474121 2248.991455 84.044792 9990.326172 92.552567 10427.132812 100.021973 17261.455078 102.03746 5671.311035 103.086922 13404.832031 104.246712 2355.749512 107.994057 2564.99585 110.009743 4221.102051 114.038017 3834.587402 114.055183 206317.109375 120.011467 7347.608398 129.065903 5282.081055 130.049713 23049.921875 132.003067 2752.669678 133.101303 5566.416016 142.032089 2726.730713 144.467804 2088.962402 146.026917 257422.28125 148.042831 2827.550781 149.115524 2231.471924 151.035629 3417.704102 151.983322 218125.171875 153.9991 32797.050781 156.065659 3025.69165 159.058258 13600.376953 160.042709 6394.184082 162.022491 3461.796875 173.092255 19308.261719 180.014557 7230.813965 186.022049 6641.30957 188.037628 9537.082031 196.142441 2401.448242 197.041122 129362.5625 197.059921 4254.096191 199.071152 18134.408203 203.047836 3472.195068 205.063934 135674.234375 207.080826 3117.783203 217.054459 2314.573486 231.042847 31526.791016 239.050278 3167.313721 241.030533 3038.938965 249.030731 1968.115967 249.053543 61962.378906 251.068008 2994.463135 267.02063 11700.572266 267.046204 107304.820312 267.141907 2561.195557 304.623199 2183.453613 308.072266 4037.028564 326.055267 13846.798828 326.08667 72044.679688 340.562103 2456.071289 343.670044 2231.619629 END IONS BEGIN IONS TITLE=CCMSLIB00016348556 PEPMASS=348.065 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(N)N[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19N3O5S2/c1-5(14)2-8(12)13-7(10(17)18)4-20-19-3-6(11)9(15)16/h6-8,13H,2-4,11-12H2,1H3,(H,15,16)(H,17,18)/t6?,7-,8?/m0/s1 INCHIAUX=NBFIFIKBVFGMDG-WTIBDHCWSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348556 SCANS=5529 52.643791 1809.436279 59.822739 1855.538086 62.110279 1857.360596 62.45393 1999.455444 67.884827 1929.13501 83.182083 2070.329102 87.574829 2166.26123 90.977257 4629.468262 92.548698 4495.361328 92.55471 5671.62207 95.010567 3737.808105 95.801933 2113.807373 109.476593 2440.106201 110.021088 3719.165771 123.576057 2356.432373 125.068588 32596.638672 129.102753 3491.08667 141.993103 26617.662109 144.009216 4965.193359 151.084122 32626.419922 152.031387 15927.155273 155.024918 5746.905273 158.654175 2667.089111 170.024353 4028.535889 175.980881 230252.875 191.042084 2499.716553 195.0737 7175.428223 199.051254 4686.71875 201.99649 7279.683594 217.991928 3659.459229 219.022934 51440.609375 221.053055 8464.385742 222.037369 3814.484131 226.015305 3081.930176 227.04599 51831.480469 229.061234 11438.639648 239.064148 5306.182617 248.226791 2380.748535 253.025803 12666.743164 259.017303 3372.971191 261.033997 16403.847656 263.012634 67163.695312 267.353149 2515.875 271.036316 19596.220703 282.121765 2361.087158 289.028381 87522.90625 303.042999 14695.689453 330.055206 5738.34375 331.04126 4576.491211 348.065308 327162.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016348557 PEPMASS=160.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCN INCHI=InChI=1S/C7H17N3O/c1-6(5-7(9)11)10-4-2-3-8/h6,10H,2-5,8H2,1H3,(H2,9,11) INCHIAUX=BYOFVGYRPJHBJM-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348557 SCANS=5530 55.28569 89514.507812 58.06599 11671720.0 58.068489 125342.726562 60.623341 104452.3125 60.80328 84459.460938 66.244019 85781.984375 75.092346 293592.59375 78.904861 81821.679688 84.081322 1156880.25 92.549957 166097.75 100.075821 269065.15625 101.107712 26338412.0 103.086853 245725.046875 114.492058 99447.664062 134.361084 94510.015625 143.117905 1446308.375 160.144272 16134296.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348558 PEPMASS=160.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCN INCHI=InChI=1S/C7H17N3O/c1-6(5-7(9)11)10-4-2-3-8/h6,10H,2-5,8H2,1H3,(H2,9,11) INCHIAUX=BYOFVGYRPJHBJM-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348558 SCANS=5531 50.236191 20545.123047 58.066002 326801.125 59.06118 170276.109375 60.045189 121351.078125 74.08519 23431.6875 75.02726 29005.291016 75.092331 81458.851562 83.537292 29405.359375 86.060539 24511.056641 92.552048 35533.753906 101.071373 1331745.625 101.078163 55325.796875 101.094078 124637.46875 101.107758 17333630.0 101.118736 65183.8125 101.121651 119589.296875 102.091766 122817.398438 118.06871 28147.714844 118.097809 135367.859375 143.117859 1482366.5 160.134491 87592.09375 160.144379 2623997.5 160.158096 71855.359375 160.170547 54439.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016348559 PEPMASS=182.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCN INCHI=InChI=1S/C7H17N3O/c1-6(5-7(9)11)10-4-2-3-8/h6,10H,2-5,8H2,1H3,(H2,9,11) INCHIAUX=BYOFVGYRPJHBJM-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348559 SCANS=5532 51.829739 22712.662109 57.806961 19823.568359 59.824551 17620.232422 60.045071 37952.175781 62.79525 21479.271484 65.635117 20760.470703 82.026901 59581.652344 84.044403 25402.884766 88.898972 24406.75 92.550568 63120.605469 108.74305 25356.035156 123.080292 54587.285156 123.089394 1592699.25 123.096581 22492.759766 146.070099 24359.841797 146.081177 29606.617188 157.662064 25900.638672 164.08046 70078.296875 164.092041 59928.828125 182.091721 22659.1875 182.103561 384338.8125 182.126266 7490238.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348560 PEPMASS=288.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CC(N)=O INCHI=InChI=1S/C12H25N5O3/c1-8(7-10(14)18)17(3)12(15-2)16-6-4-5-9(13)11(19)20/h8-9H,4-7,13H2,1-3H3,(H2,14,18)(H,15,16)(H,19,20)/t8?,9-/m0/s1 INCHIAUX=FVJWJDPHESQONB-GKAPJAKFSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348560 SCANS=5533 52.797409 1875.731689 53.77356 1698.617798 56.54026 1487.439697 59.310589 1721.449463 60.091789 1565.552368 62.134521 1722.199585 80.393997 2186.914307 85.076813 2533.745605 92.551117 3057.182373 104.107407 4384.914062 105.110924 2272.133789 114.403679 1937.469727 123.791138 1860.031372 127.086708 10273.697266 129.102783 1841.415649 144.113174 8103.787598 163.960449 2449.440674 169.097122 23926.392578 170.128876 5592.935059 181.888458 1852.738037 186.123428 13677.368164 193.44342 2047.448486 203.15033 8915.958984 212.13913 6640.459961 229.165649 42138.777344 251.882462 2167.760742 254.150314 3285.656738 264.765472 1963.842896 271.175568 3414.721191 288.202545 2994.821533 288.300812 2648.840332 END IONS BEGIN IONS TITLE=CCMSLIB00016348561 PEPMASS=288.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CC(N)=O INCHI=InChI=1S/C12H25N5O3/c1-8(7-10(14)18)17(3)12(15-2)16-6-4-5-9(13)11(19)20/h8-9H,4-7,13H2,1-3H3,(H2,14,18)(H,15,16)(H,19,20)/t8?,9-/m0/s1 INCHIAUX=FVJWJDPHESQONB-GKAPJAKFSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348561 SCANS=5534 53.20892 193437.78125 55.118271 237342.5 57.632389 207382.140625 61.100712 220468.890625 67.427017 277303.78125 69.451302 233085.921875 70.065903 1924921.625 70.465149 277085.3125 71.061028 523151.375 72.045258 238882.734375 72.081306 382114.5 86.061333 225792.15625 88.082573 381265.21875 88.087532 5541828.5 92.550941 867545.3125 97.076317 312514.53125 98.090446 536262.0 98.096901 11178969.0 103.087143 1220409.375 108.2939 245203.953125 113.070976 712083.1875 114.102722 984401.0 115.110268 409318.21875 116.070877 1092310.0 139.086365 265113.15625 140.118134 4256445.0 141.093491 180402.984375 141.102112 9166999.0 141.113144 508204.1875 142.086212 20080066.0 142.134109 1798100.625 143.726379 278921.53125 156.112671 398147.3125 157.133194 799399.1875 158.092361 4438109.0 158.128708 15056094.0 159.112183 328157.8125 182.12825 613035.9375 184.107758 3295198.0 185.175903 8496319.0 186.123047 852309.9375 198.124847 563192.375 199.155334 1188308.5 200.13942 1135572.25 201.12291 1299122.125 203.150177 19073616.0 212.139282 1318876.375 218.150497 377183.15625 226.117615 1949455.375 229.165237 3388748.25 243.144913 3597461.25 244.212769 865059.9375 270.192261 536919.0625 271.17627 1019356.0625 288.202637 65251972.0 299.912506 281793.4375 301.824402 262197.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348562 PEPMASS=310.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CC(N)=O INCHI=InChI=1S/C12H25N5O3/c1-8(7-10(14)18)17(3)12(15-2)16-6-4-5-9(13)11(19)20/h8-9H,4-7,13H2,1-3H3,(H2,14,18)(H,15,16)(H,19,20)/t8?,9-/m0/s1 INCHIAUX=FVJWJDPHESQONB-GKAPJAKFSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348562 SCANS=5535 62.982349 61966.890625 67.24015 18766.773438 81.182503 15132.157227 92.548576 37206.125 92.554459 35376.566406 103.078217 20575.136719 107.732773 16412.751953 125.068848 87957.523438 135.991699 16486.521484 136.03656 51767.527344 137.068161 51339.175781 138.052216 66668.984375 162.099991 258471.140625 163.047638 22549.564453 163.084045 254081.640625 164.068085 641755.6875 174.050064 765808.9375 180.006439 325407.125 180.061569 10388.302734 180.074158 376875.59375 181.094452 43279.117188 190.0952 97350.617188 198.725952 19425.632812 204.110947 23630.806641 206.089951 477458.625 207.101257 24702.626953 207.12149 102928.523438 207.158173 223754.578125 208.105301 80277.359375 222.121078 4000469.25 223.105087 792281.875 225.13205 110610.632812 233.136719 95533.492188 234.121292 129293.742188 240.132004 66341.40625 247.115067 47342.394531 248.100937 56491.332031 251.147751 292597.21875 265.126862 779359.75 265.148193 21961.269531 292.173889 2876214.5 293.157684 291979.6875 310.184479 1672964.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348563 PEPMASS=288.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CC(N)=O)C(=O)O)NC INCHI=InChI=1S/C12H25N5O3/c1-8(7-10(13)18)17-9(11(19)20)5-4-6-16-12(14-2)15-3/h8-9,17H,4-7H2,1-3H3,(H2,13,18)(H,19,20)(H2,14,15,16)/t8?,9-/m0/s1 INCHIAUX=HNJBYMKWYABFCE-GKAPJAKFSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348563 SCANS=5536 52.797409 1875.731689 53.77356 1698.617798 56.54026 1487.439697 59.310589 1721.449463 60.091789 1565.552368 62.134521 1722.199585 80.393997 2186.914307 85.076813 2533.745605 92.551117 3057.182373 104.107407 4384.914062 105.110924 2272.133789 114.403679 1937.469727 123.791138 1860.031372 127.086708 10273.697266 129.102783 1841.415649 144.113174 8103.787598 163.960449 2449.440674 169.097122 23926.392578 170.128876 5592.935059 181.888458 1852.738037 186.123428 13677.368164 193.44342 2047.448486 203.15033 8915.958984 212.13913 6640.459961 229.165649 42138.777344 251.882462 2167.760742 254.150314 3285.656738 264.765472 1963.842896 271.175568 3414.721191 288.202545 2994.821533 288.300812 2648.840332 END IONS BEGIN IONS TITLE=CCMSLIB00016348564 PEPMASS=288.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CC(N)=O)C(=O)O)NC INCHI=InChI=1S/C12H25N5O3/c1-8(7-10(13)18)17-9(11(19)20)5-4-6-16-12(14-2)15-3/h8-9,17H,4-7H2,1-3H3,(H2,13,18)(H,19,20)(H2,14,15,16)/t8?,9-/m0/s1 INCHIAUX=HNJBYMKWYABFCE-GKAPJAKFSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348564 SCANS=5537 53.20892 193437.78125 55.118271 237342.5 57.632389 207382.140625 61.100712 220468.890625 67.427017 277303.78125 69.451302 233085.921875 70.065903 1924921.625 70.465149 277085.3125 71.061028 523151.375 72.045258 238882.734375 72.081306 382114.5 86.061333 225792.15625 88.082573 381265.21875 88.087532 5541828.5 92.550941 867545.3125 97.076317 312514.53125 98.090446 536262.0 98.096901 11178969.0 103.087143 1220409.375 108.2939 245203.953125 113.070976 712083.1875 114.102722 984401.0 115.110268 409318.21875 116.070877 1092310.0 139.086365 265113.15625 140.118134 4256445.0 141.093491 180402.984375 141.102112 9166999.0 141.113144 508204.1875 142.086212 20080066.0 142.134109 1798100.625 143.726379 278921.53125 156.112671 398147.3125 157.133194 799399.1875 158.092361 4438109.0 158.128708 15056094.0 159.112183 328157.8125 182.12825 613035.9375 184.107758 3295198.0 185.175903 8496319.0 186.123047 852309.9375 198.124847 563192.375 199.155334 1188308.5 200.13942 1135572.25 201.12291 1299122.125 203.150177 19073616.0 212.139282 1318876.375 218.150497 377183.15625 226.117615 1949455.375 229.165237 3388748.25 243.144913 3597461.25 244.212769 865059.9375 270.192261 536919.0625 271.17627 1019356.0625 288.202637 65251972.0 299.912506 281793.4375 301.824402 262197.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348565 PEPMASS=310.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CC(N)=O)C(=O)O)NC INCHI=InChI=1S/C12H25N5O3/c1-8(7-10(13)18)17-9(11(19)20)5-4-6-16-12(14-2)15-3/h8-9,17H,4-7H2,1-3H3,(H2,13,18)(H,19,20)(H2,14,15,16)/t8?,9-/m0/s1 INCHIAUX=HNJBYMKWYABFCE-GKAPJAKFSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348565 SCANS=5538 62.982349 61966.890625 67.24015 18766.773438 81.182503 15132.157227 92.548576 37206.125 92.554459 35376.566406 103.078217 20575.136719 107.732773 16412.751953 125.068848 87957.523438 135.991699 16486.521484 136.03656 51767.527344 137.068161 51339.175781 138.052216 66668.984375 162.099991 258471.140625 163.047638 22549.564453 163.084045 254081.640625 164.068085 641755.6875 174.050064 765808.9375 180.006439 325407.125 180.061569 10388.302734 180.074158 376875.59375 181.094452 43279.117188 190.0952 97350.617188 198.725952 19425.632812 204.110947 23630.806641 206.089951 477458.625 207.101257 24702.626953 207.12149 102928.523438 207.158173 223754.578125 208.105301 80277.359375 222.121078 4000469.25 223.105087 792281.875 225.13205 110610.632812 233.136719 95533.492188 234.121292 129293.742188 240.132004 66341.40625 247.115067 47342.394531 248.100937 56491.332031 251.147751 292597.21875 265.126862 779359.75 265.148193 21961.269531 292.173889 2876214.5 293.157684 291979.6875 310.184479 1672964.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348566 PEPMASS=336.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O6S/c1-6(4-9(13)16)14-7(11(18)19)2-3-10(17)15-8(5-22)12(20)21/h6-8,14,22H,2-5H2,1H3,(H2,13,16)(H,15,17)(H,18,19)(H,20,21)/t6?,7-,8-/m0/s1 INCHIAUX=QYDMTQJESWYDKG-ALKRTJFJSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348566 SCANS=5539 63.026402 1976.771851 63.100109 1817.597412 63.947971 2293.388672 64.928772 1959.85144 72.961113 1956.630127 78.754311 2110.822021 84.045013 18318.253906 92.550499 5101.48291 103.086746 5152.414551 110.060478 6609.400391 122.027061 8195.527344 128.070679 6339.700684 130.050217 4320.031738 142.031967 2689.894287 148.042145 7663.612793 152.070526 5933.036621 156.065308 136722.703125 173.461899 2091.323486 174.078674 2189.008301 176.82341 2542.433594 187.031769 2470.198975 188.037399 10113.308594 198.075668 19114.09375 215.101929 3366.446045 231.079453 7566.160156 234.043121 22169.363281 259.076111 2795.584473 277.08493 126961.070312 336.121368 32113.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016348567 PEPMASS=336.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O6S/c1-6(4-9(13)16)14-7(11(18)19)2-3-10(17)15-8(5-22)12(20)21/h6-8,14,22H,2-5H2,1H3,(H2,13,16)(H,15,17)(H,18,19)(H,20,21)/t6?,7-,8-/m0/s1 INCHIAUX=QYDMTQJESWYDKG-ALKRTJFJSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:3555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348567 SCANS=5540 50.251759 1533.647583 50.690128 1892.432129 53.915279 2010.923706 54.617489 1716.83374 82.065773 5458.041992 84.044937 54112.800781 92.54937 4569.273438 92.554932 4895.097656 93.616699 2184.905518 103.087288 11804.918945 104.999977 2169.206543 110.060059 15455.071289 122.027153 23080.490234 127.916382 2750.143311 128.070587 19851.806641 130.049866 12136.632812 142.031906 9210.491211 148.042252 15832.301758 152.070572 10288.598633 156.065338 360801.875 169.096863 3635.139893 174.07663 2949.723877 188.037735 25976.814453 198.075989 58917.914062 215.102829 9693.205078 220.901123 2618.282227 229.347549 2444.392334 231.079178 23428.476562 234.042557 61419.164062 259.074188 4801.050781 277.084991 270916.78125 290.116089 3017.490479 336.121826 77477.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016348568 PEPMASS=265.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H20N2O6/c1-5(2-8(11)16)12-6(3-13)9(17)10(18)7(15)4-14/h3,5-7,9-10,12,14-15,17-18H,2,4H2,1H3,(H2,11,16)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=VMDKIZYMSZFUBK-XIVIHSRLSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348568 SCANS=5541 55.792259 4777.668457 62.97625 4599.017578 63.65089 4772.566406 73.216766 4859.233887 75.053787 4713.48291 79.831551 4346.009277 81.03418 12455.87793 86.060539 20807.478516 92.553619 10834.337891 96.49218 4668.303711 97.028519 8146.078125 98.060112 15930.405273 98.107307 6343.592285 99.044312 8667.574219 103.086746 12410.12207 110.060226 44994.804688 112.075867 18804.984375 122.023941 5633.76123 122.060127 39902.421875 124.075577 28697.914062 126.055199 10353.68457 127.038788 6245.59668 129.10228 143017.59375 140.070663 11150.113281 142.086136 24571.40625 144.065628 17926.431641 152.070572 51920.175781 157.097092 19255.613281 160.096252 7352.509277 164.070389 28413.332031 169.09729 46478.886719 170.065903 7939.428711 170.080933 378477.375 170.095886 11629.107422 181.096924 1998810.375 181.129684 15795.49707 188.091583 767947.75 194.082932 6948.812012 206.102219 237747.765625 211.107437 655469.125 212.091537 29344.025391 216.652084 4905.724609 229.094757 11892.460938 229.117996 300075.125 247.047867 6296.59668 247.090897 7371.176758 247.128571 433334.125 247.14856 6341.797363 265.109711 9335.157227 265.139038 291987.71875 265.169128 8318.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016348569 PEPMASS=265.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H20N2O6/c1-5(2-8(11)16)12-6(3-13)9(17)10(18)7(15)4-14/h3,5-7,9-10,12,14-15,17-18H,2,4H2,1H3,(H2,11,16)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=VMDKIZYMSZFUBK-XIVIHSRLSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348569 SCANS=5542 55.784691 7590.402344 59.273239 8085.269043 73.44976 9171.495117 81.034767 32910.863281 86.061203 42887.539062 92.550583 19928.072266 97.029083 12466.865234 98.060989 26356.933594 99.044724 16170.702148 103.087341 19680.697266 104.008797 11590.854492 109.311012 9914.364258 110.06031 87463.648438 112.069473 8946.825195 112.076447 43117.160156 113.0718 9055.983398 117.055634 11581.62207 122.024529 12114.571289 122.060059 70531.484375 124.076103 29903.988281 127.039253 19218.496094 129.092758 8450.111328 129.102234 332964.6875 130.024246 10673.682617 136.076187 12334.365234 140.070816 24146.970703 142.086578 40496.601562 144.065811 29967.353516 146.815979 11291.142578 148.035126 32700.769531 152.070557 90520.625 157.097488 29510.1875 164.070358 58339.800781 169.097488 84776.710938 170.065567 16893.925781 170.069016 9734.454102 170.080963 716994.6875 181.064575 21530.816406 181.084442 62690.925781 181.096909 3928388.0 188.091537 1190392.125 193.12088 12114.291016 204.04277 11424.688477 206.102081 220168.953125 211.107468 1341101.0 212.091187 63753.746094 212.660049 11512.950195 216.032501 9747.649414 229.117996 730290.8125 229.136261 10917.130859 230.102905 12687.046875 247.048599 64319.128906 247.128479 845432.5625 265.059174 24321.957031 265.137634 442275.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348570 PEPMASS=287.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H20N2O6/c1-5(2-8(11)16)12-6(3-13)9(17)10(18)7(15)4-14/h3,5-7,9-10,12,14-15,17-18H,2,4H2,1H3,(H2,11,16)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=VMDKIZYMSZFUBK-XIVIHSRLSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348570 SCANS=5543 53.76088 2450.396973 56.454361 2282.039551 62.888611 2130.470947 71.446991 2623.299561 85.993927 2371.447266 92.55262 7674.643555 108.042297 43106.582031 123.078613 2513.231201 125.068428 3410.037598 125.134567 2553.11792 143.031448 20708.855469 150.052292 8439.244141 167.041565 4628.272949 167.049622 7416.534668 167.078934 1464733.125 167.10141 5698.541992 167.108459 11734.189453 179.078812 19695.935547 197.089554 54534.628906 251.098709 3357.6521 287.12085 324402.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348571 PEPMASS=287.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H20N2O6/c1-5(2-8(11)16)12-6(3-13)9(17)10(18)7(15)4-14/h3,5-7,9-10,12,14-15,17-18H,2,4H2,1H3,(H2,11,16)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=VMDKIZYMSZFUBK-XIVIHSRLSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348571 SCANS=5544 54.588291 17802.082031 62.41124 16197.084961 66.705406 15040.709961 68.716827 14107.614258 92.548592 39166.089844 92.554764 32398.769531 93.037811 15601.625977 104.598457 17863.648438 108.042252 389793.25 108.049026 29525.439453 113.021393 19179.765625 123.379662 16572.388672 125.068321 27482.722656 143.031387 132404.28125 150.052139 63407.101562 159.352005 21005.257812 167.049896 94914.789062 167.078979 12929499.0 167.10257 53677.316406 167.108551 92213.132812 171.310959 17654.179688 179.078674 123662.25 180.449722 15994.501953 197.089462 340188.5625 213.603775 18871.005859 269.112213 17032.212891 287.120087 2046215.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348572 PEPMASS=393.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N4O7S/c1-7(4-10(15)19)17-8(14(24)25)2-3-11(20)18-9(6-26)13(23)16-5-12(21)22/h7-9,17,26H,2-6H2,1H3,(H2,15,19)(H,16,23)(H,18,20)(H,21,22)(H,24,25) INCHIAUX=GICPMQFPYGREFR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:2190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348572 SCANS=5545 59.755692 1950.764893 69.590477 1959.365112 70.441757 2194.206055 84.044983 12782.225586 103.086929 3112.511719 116.016701 2850.292969 121.879547 2340.119873 128.070541 5116.993164 141.992996 5699.013184 142.032379 4629.090332 156.065338 59746.554688 162.021683 11088.508789 165.278595 2518.016113 170.026871 3183.09375 175.981155 2729.013428 179.048706 19283.167969 198.075897 23386.384766 205.063858 8053.680176 215.1026 7472.591797 222.056244 3537.409668 231.080261 5707.580078 245.05896 3695.136963 258.028931 2569.013916 259.073883 5217.53418 263.012909 10831.480469 264.015808 16050.142578 291.063934 8485.941406 334.106018 38319.734375 393.056458 10845.188477 393.141846 13533.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016348573 PEPMASS=393.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N4O7S/c1-7(4-10(15)19)17-8(14(24)25)2-3-11(20)18-9(6-26)13(23)16-5-12(21)22/h7-9,17,26H,2-6H2,1H3,(H2,15,19)(H,16,23)(H,18,20)(H,21,22)(H,24,25) INCHIAUX=GICPMQFPYGREFR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:3454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348573 SCANS=5546 61.942669 2114.581299 67.524689 1855.804199 70.30085 2138.334717 70.930511 1910.802979 84.044983 7047.788574 85.914467 2300.185791 92.548897 2428.062988 92.554176 4128.274414 130.04924 2904.867432 142.031982 5156.842773 149.938065 2206.268311 156.065262 53887.753906 162.022171 7339.328125 163.967499 2373.552979 170.027451 2610.800537 179.04837 19841.808594 198.075821 22885.322266 205.064804 4455.802246 215.102432 4832.496094 231.079559 9360.239258 245.05864 6924.541504 259.0737 4812.686035 269.322632 2459.512451 291.063599 4249.585938 334.106384 32523.683594 363.172607 2621.166016 393.143005 15331.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016348574 PEPMASS=415.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C14H24N4O7S/c1-7(4-10(15)19)17-8(14(24)25)2-3-11(20)18-9(6-26)13(23)16-5-12(21)22/h7-9,17,26H,2-6H2,1H3,(H2,15,19)(H,16,23)(H,18,20)(H,21,22)(H,24,25) INCHIAUX=GICPMQFPYGREFR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348574 SCANS=5547 51.531879 3556.699707 55.243469 3761.9021 55.616669 3393.19751 56.970039 3379.826904 69.080322 3720.340332 69.586281 3588.162109 87.09964 3594.587646 91.29187 3828.866943 92.550987 23632.541016 98.021667 5357.930176 135.266479 4200.496582 135.277466 4386.552246 148.034348 78466.765625 151.269775 3938.416504 201.030106 25366.945312 209.088501 4454.770508 211.045731 5192.599609 226.062286 4238.625977 237.065659 16621.964844 237.085892 45416.230469 253.139084 4614.707031 255.040604 6085.649902 255.077347 6810.630371 256.023987 9231.195312 260.100677 5711.506348 267.041321 11978.242188 278.075134 4680.182617 278.110199 9923.024414 285.051636 29978.882812 294.088257 10212.129883 312.062805 13009.166992 312.097931 189427.859375 313.046051 44692.238281 330.072357 81174.890625 340.096497 5379.185547 356.088928 58015.996094 358.10434 6354.311035 397.113953 7675.757324 415.125366 435393.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016348575 PEPMASS=221.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C8H16N2O3S/c1-5(4-7(9)11)10-6(2-3-14)8(12)13/h5-6,10,14H,2-4H2,1H3,(H2,9,11)(H,12,13)/t5?,6-/m0/s1 INCHIAUX=QMLDVFAJPDBLFH-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348575 SCANS=5548 51.468391 32536.222656 51.641418 29880.431641 56.050331 168744.78125 58.43541 37680.09375 60.04533 42051.394531 70.065987 111402.3125 71.982758 119291.5 73.011459 131631.34375 75.022797 60810.953125 75.027023 1007316.6875 85.018944 115328.257812 86.060417 44319.691406 90.037697 913915.5 90.977173 261125.859375 92.552353 126197.789062 100.039719 425050.9375 102.055206 410794.0 116.053047 5817622.5 118.032417 183796.921875 124.07608 58215.933594 128.112335 39210.511719 128.294098 37277.425781 129.102173 66953.796875 130.105835 82102.476562 134.063324 393897.6875 136.098862 52354.140625 141.102051 689853.6875 144.03624 53596.035156 144.047729 1654565.0 144.056396 33271.550781 145.032104 73322.414062 152.148956 39533.027344 161.110168 73360.4375 162.03035 214150.25 162.058167 31628492.0 162.080582 143103.3125 162.086411 242390.328125 162.113602 161437.265625 175.074768 47938.578125 175.089798 754784.0 221.095169 3418102.0 221.151093 122401.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016348576 PEPMASS=243.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C8H16N2O3S/c1-5(4-7(9)11)10-6(2-3-14)8(12)13/h5-6,10,14H,2-4H2,1H3,(H2,9,11)(H,12,13)/t5?,6-/m0/s1 INCHIAUX=QMLDVFAJPDBLFH-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348576 SCANS=5549 50.372601 26375.074219 74.969276 29822.828125 79.026741 31185.59375 92.550499 72847.8125 108.042236 175250.21875 116.780037 34273.90625 125.068657 872698.5625 158.02446 197469.015625 166.029556 111755.117188 169.857224 36905.703125 175.05336 94832.578125 176.379425 33289.753906 184.040131 7827623.0 191.523834 38014.367188 197.071716 42001.5 209.112656 41403.242188 225.066406 1283966.25 243.077103 9638656.0 243.127731 200098.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016348577 PEPMASS=211.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H18N4O/c1-8(5-10(11)15)14(2)4-3-9-6-12-7-13-9/h6-8H,3-5H2,1-2H3,(H2,11,15)(H,12,13) INCHIAUX=SWEQCAWKQAPRMJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348577 SCANS=5550 51.83411 8511.677734 54.67881 9341.370117 56.05064 23532.601562 60.427689 11077.832031 67.991226 10310.389648 68.050362 13447.171875 79.747139 10113.912109 82.05365 11739.444336 86.060387 20842.257812 92.554367 31391.275391 94.529671 10596.469727 96.069023 28093.087891 97.076523 87475.632812 98.060059 19710.925781 108.068314 10867.441406 109.076302 1966764.0 115.086761 46937.089844 123.079353 17168.320312 126.102661 1746811.125 148.022171 26648.041016 148.034348 749701.25 148.046417 18693.021484 152.070511 22537.466797 152.077728 30344.371094 152.092178 178795.90625 152.098267 83548.765625 152.118118 23258068.0 152.143524 146836.734375 152.151352 67971.625 152.157806 23365.251953 152.173645 22757.277344 158.5354 12529.216797 181.096817 34023.335938 193.144394 13547.064453 194.12883 74758.765625 211.155106 3428548.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348578 PEPMASS=211.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H18N4O/c1-8(5-10(11)15)14(2)4-3-9-6-12-7-13-9/h6-8H,3-5H2,1-2H3,(H2,11,15)(H,12,13) INCHIAUX=SWEQCAWKQAPRMJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348578 SCANS=5551 54.03801 44455.042969 55.683529 47112.285156 57.747681 53066.074219 62.885342 46252.832031 64.705566 49037.023438 65.779503 55090.613281 71.982712 95432.125 73.511223 56456.746094 82.561142 60322.324219 86.015404 85406.695312 92.550774 97283.40625 94.250763 53417.648438 97.076477 251518.84375 109.068626 104433.117188 109.076317 4026465.25 115.087189 68368.453125 126.102692 3526427.5 126.110008 57956.726562 143.798584 61075.285156 152.092392 328016.03125 152.098511 235012.5 152.118134 47542688.0 152.143784 306191.09375 194.129135 166749.53125 211.155151 7226579.0 211.175873 150787.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016348579 PEPMASS=211.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H18N4O/c1-8(5-10(11)15)14(2)4-3-9-6-12-7-13-9/h6-8H,3-5H2,1-2H3,(H2,11,15)(H,12,13) INCHIAUX=SWEQCAWKQAPRMJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348579 SCANS=5552 50.71484 322665.8125 54.06403 349485.9375 56.586121 374825.0 70.496857 360305.34375 75.345512 415147.15625 84.334297 395344.375 92.552643 618993.6875 97.076347 661512.6875 109.076347 9823045.0 126.102669 8490940.0 152.118149 122265216.0 155.397842 411950.75 185.182755 400295.09375 192.875732 413925.3125 211.134537 597572.6875 211.15506 14807344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348580 PEPMASS=233.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H18N4O/c1-8(5-10(11)15)14(2)4-3-9-6-12-7-13-9/h6-8H,3-5H2,1-2H3,(H2,11,15)(H,12,13) INCHIAUX=SWEQCAWKQAPRMJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348580 SCANS=5553 54.111111 3913.57251 58.28336 9261.792969 62.842319 4892.848145 71.042053 4339.909668 71.733833 4456.201172 73.054459 4353.411133 82.026779 12886.209961 82.05304 4842.858887 82.879242 5798.733887 92.553223 16545.650391 93.319313 5070.834473 94.908287 5062.26709 100.220772 5705.367188 109.076073 9061.408203 114.896858 5442.854004 118.135513 4588.066406 148.084351 21528.228516 152.106354 10473.554688 152.118149 146860.265625 152.13028 6774.493164 174.100006 2298003.25 174.130966 14623.677734 191.12619 8565.912109 192.110672 6478.962891 225.364258 5474.65332 233.08815 31521.539062 233.098145 24035.804688 233.136978 4519243.0 233.175842 26334.613281 233.185379 35381.714844 242.185974 5884.762207 END IONS BEGIN IONS TITLE=CCMSLIB00016348581 PEPMASS=233.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H18N4O/c1-8(5-10(11)15)14(2)4-3-9-6-12-7-13-9/h6-8H,3-5H2,1-2H3,(H2,11,15)(H,12,13) INCHIAUX=SWEQCAWKQAPRMJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348581 SCANS=5554 51.214619 15850.746094 60.168659 18754.189453 73.570648 20145.683594 92.549637 16598.980469 96.152428 18141.900391 100.84581 17713.880859 148.084595 29493.757812 152.118057 244589.46875 154.497925 20879.103516 167.421219 18391.716797 174.100006 3708364.5 233.08876 59458.054688 233.136993 7073395.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348582 PEPMASS=255.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C11H18N4O3/c1-7(3-10(12)16)14-9(11(17)18)4-8-5-13-6-15(8)2/h5-7,9,14H,3-4H2,1-2H3,(H2,12,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=RADMZYADGWQKGU-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348582 SCANS=5555 54.853241 43453.09375 56.050381 60636.296875 63.78529 58635.179688 74.02462 50077.382812 76.400162 54082.269531 83.060944 132713.421875 86.060783 139453.59375 88.795868 52482.238281 92.5494 121419.820312 92.554993 120307.9375 94.065277 127889.789062 95.060768 105179.460938 96.068604 1255435.625 97.076469 3395521.5 97.081512 40391.773438 98.060593 407716.5625 100.039726 201244.078125 104.936829 57005.496094 109.068779 93173.273438 109.076271 1956721.0 109.081947 46550.074219 110.071617 361295.75 111.092369 76720.890625 113.136528 65235.394531 115.086861 932413.5625 123.091743 2237349.25 123.098686 36014.632812 124.087013 3418874.75 125.070923 174353.640625 125.094833 2426368.0 126.102654 8430588.0 129.101501 76030.078125 135.091705 218544.375 141.06601 89981.09375 142.049759 268184.90625 150.102264 185057.109375 152.118073 2591287.5 152.130493 115460.023438 153.065796 1311065.25 159.076462 1058866.0 160.060135 195138.671875 163.176956 67658.984375 170.092194 658995.125 179.081726 151099.578125 194.128754 1343518.75 195.456787 59126.441406 196.071442 67600.515625 196.107864 2674310.75 209.139282 188388.859375 210.724503 69623.460938 211.154144 372588.75 237.134216 174785.734375 238.118576 210608.71875 255.144775 12216809.0 255.164871 242185.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348583 PEPMASS=255.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C11H18N4O3/c1-7(3-10(12)16)14-9(11(17)18)4-8-5-13-6-15(8)2/h5-7,9,14H,3-4H2,1-2H3,(H2,12,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=RADMZYADGWQKGU-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348583 SCANS=5556 56.05027 26714.296875 59.061131 28082.482422 63.40023 22755.003906 63.607121 32673.302734 71.476273 24914.634766 83.06086 69864.492188 84.157333 25083.585938 84.436493 26781.021484 86.060387 45200.316406 88.022148 59993.246094 92.549454 85890.703125 92.555054 58607.410156 94.065277 48330.128906 95.060944 25704.476562 96.068604 584383.3125 97.076477 1666099.5 98.060417 225971.46875 99.303978 25292.021484 100.039368 87821.601562 107.179153 24737.570312 109.076302 783046.1875 110.071564 152943.703125 111.092682 31496.833984 114.949493 28934.482422 115.086868 332713.125 119.110451 27849.0 122.0271 112499.578125 122.257858 24394.347656 123.091789 900835.5 124.087029 1362885.75 125.071327 76721.039062 125.094856 947277.5625 126.102654 3308706.75 128.257263 26564.25 129.102142 33752.453125 134.026901 275359.0 135.091827 38904.886719 142.049728 130606.132812 150.102448 70853.015625 152.118149 1096642.875 153.065781 570387.3125 159.076126 432173.40625 160.060059 75817.53125 164.954224 25816.806641 170.092499 245929.46875 179.081253 55929.085938 194.128708 582159.1875 196.072327 49262.980469 196.10788 1112747.5 209.13916 97731.507812 211.155655 171877.609375 237.134979 47626.648438 238.11734 89896.390625 248.251602 29958.529297 255.144791 5097592.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348584 PEPMASS=255.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C11H18N4O3/c1-7(3-10(12)16)14-9(11(17)18)4-8-5-13-6-15(8)2/h5-7,9,14H,3-4H2,1-2H3,(H2,12,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=RADMZYADGWQKGU-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348584 SCANS=5557 55.65834 20712.412109 72.587883 22796.261719 90.853394 18205.248047 92.550728 73533.523438 96.068703 167190.984375 97.070236 43392.660156 97.076477 783997.3125 98.060387 93034.984375 100.039368 47910.542969 109.076263 254318.734375 110.071457 45728.386719 115.086868 219996.90625 122.026627 23281.054688 123.091766 364308.90625 124.086952 795002.4375 125.070869 51075.871094 125.094772 437310.9375 126.1026 1946254.0 126.110138 34248.6875 129.223038 22350.017578 134.026276 41680.828125 142.049469 72764.773438 152.118042 706354.0625 152.1306 34155.824219 153.06601 293219.59375 157.948227 21921.5 159.076263 259258.859375 160.059998 26013.484375 170.092361 165766.765625 171.049194 20630.326172 194.128433 390612.96875 196.093155 17938.566406 196.10788 709748.375 209.139114 63898.105469 211.154892 147195.96875 219.534241 21088.597656 237.132996 42445.421875 238.118286 74108.835938 255.14476 3791405.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348585 PEPMASS=277.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C11H18N4O3/c1-7(3-10(12)16)14-9(11(17)18)4-8-5-13-6-15(8)2/h5-7,9,14H,3-4H2,1-2H3,(H2,12,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=RADMZYADGWQKGU-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348585 SCANS=5558 71.928848 32615.898438 88.369781 37412.988281 89.5755 37958.207031 96.005997 56521.59375 108.042038 77737.46875 108.276337 37099.453125 109.049973 162720.5 123.092033 78881.8125 124.579147 36630.929688 125.068604 1048830.75 131.057602 137268.265625 137.06839 2646245.75 137.0793 80912.671875 141.038605 42799.792969 145.073608 528237.125 147.05249 96189.390625 155.079208 85376.414062 157.072372 37869.152344 174.100006 827258.5 175.047699 1784283.5 181.05809 3612098.75 181.081482 55392.695312 182.066269 307302.34375 192.074005 536967.125 192.110535 38037.855469 218.068161 75308.28125 218.089722 1963414.375 243.029846 40256.617188 259.114532 65508.820312 265.349304 38121.40625 277.126678 8661996.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348586 PEPMASS=277.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C11H18N4O3/c1-7(3-10(12)16)14-9(11(17)18)4-8-5-13-6-15(8)2/h5-7,9,14H,3-4H2,1-2H3,(H2,12,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=RADMZYADGWQKGU-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348586 SCANS=5559 51.999809 4780.210449 63.791809 5309.390137 66.099457 5253.405273 73.10302 6261.399902 84.044594 9036.944336 92.549843 16937.484375 93.421883 5385.452637 96.005829 11568.163086 104.441559 6125.080566 104.732079 7078.604492 108.041969 12013.338867 109.050171 15824.769531 109.513489 5463.444336 123.092033 6686.930176 125.059517 7049.344238 125.068581 114211.882812 131.057983 10161.22168 131.242447 6262.876953 133.100998 22317.871094 137.068436 325300.03125 137.0793 7957.052246 143.130432 5649.240234 145.073578 64844.820312 147.052704 7419.259277 150.809921 5813.016113 153.618484 5712.344238 155.078217 13943.68457 156.008759 62313.992188 156.06543 14747.670898 160.042725 37288.574219 174.100189 86838.484375 175.04776 204780.65625 181.058167 419145.6875 182.066086 28569.964844 189.991516 7657.157715 192.074188 63331.8125 195.561203 27037.025391 199.046341 9316.90625 208.399826 6573.890625 214.055267 6899.102539 216.003647 6972.274414 218.089874 214060.21875 218.563873 67181.0 225.02446 18910.113281 225.079254 6239.496582 248.082672 9618.100586 259.115112 12184.089844 277.028046 110768.195312 277.126801 1032656.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348587 PEPMASS=177.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CC(N)=O INCHI=InChI=1S/C7H16N2OS/c1-6(5-7(8)10)9-3-4-11-2/h6,9H,3-5H2,1-2H3,(H2,8,10) INCHIAUX=YCOGSRRXIYICRH-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348587 SCANS=5560 58.838879 370030.875 60.806438 356673.65625 70.488777 383721.25 75.026978 136709184.0 75.035751 655229.9375 92.553177 1227410.625 118.068649 101714080.0 146.792572 406149.1875 177.105377 25673900.0 177.121017 1038735.625 179.189728 419892.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348588 PEPMASS=177.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CC(N)=O INCHI=InChI=1S/C7H16N2OS/c1-6(5-7(8)10)9-3-4-11-2/h6,9H,3-5H2,1-2H3,(H2,8,10) INCHIAUX=YCOGSRRXIYICRH-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348588 SCANS=5561 50.88554 552457.25 62.765751 549854.1875 64.212181 607141.75 70.983673 546117.75 73.870148 606585.6875 75.027031 225532688.0 92.547783 598784.0 92.552933 1359620.5 94.899673 694913.4375 100.430908 688963.5 118.068741 163136992.0 153.307144 601882.4375 170.680542 654866.9375 177.105469 37950412.0 177.121262 1419968.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348589 PEPMASS=199.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CC(N)=O INCHI=InChI=1S/C7H16N2OS/c1-6(5-7(8)10)9-3-4-11-2/h6,9H,3-5H2,1-2H3,(H2,8,10) INCHIAUX=YCOGSRRXIYICRH-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348589 SCANS=5562 59.911541 15610.797852 60.245461 16552.507812 63.325581 15014.125 72.045197 44430.144531 72.081467 94230.5 73.048607 24906.439453 73.084763 32991.957031 85.07663 231877.453125 86.075363 18488.472656 86.079933 156706.546875 92.54882 21052.195312 99.055199 24948.498047 103.847763 21309.117188 114.091713 323679.40625 114.102417 56777.746094 115.088173 31038.191406 115.095016 361016.59375 125.070213 27960.59375 138.110733 53953.257812 139.123093 261571.296875 140.050385 544926.875 140.058334 13169.392578 140.126709 754368.6875 156.149094 23924.289062 157.152512 47205.839844 181.15332 23325.001953 181.660599 19316.445312 199.08754 5075189.5 199.125748 64185.835938 199.163467 12256110.0 210.03508 19813.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016348590 PEPMASS=216.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)CC(N)=O INCHI=InChI=1S/C10H21N3O2/c1-8(7-10(11)15)12-5-3-4-6-13-9(2)14/h8,12H,3-7H2,1-2H3,(H2,11,15)(H,13,14) INCHIAUX=SBTSFJPQVJSRLH-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348590 SCANS=5563 53.281059 1663.359375 55.05537 2128.248535 58.73288 1460.739746 68.64547 1777.964844 71.98288 20603.394531 72.081573 3125.280518 81.458504 2233.966553 85.019096 16773.921875 86.01548 14232.607422 90.977188 6406.723145 98.096786 36817.074219 111.100647 2191.466797 113.10743 3753.369141 114.083519 2420.265137 114.091667 92251.757812 114.098061 2171.189209 114.127991 4410.355469 153.099701 3900.829834 156.101822 3822.103027 157.107285 22969.691406 157.133484 979334.875 157.169083 5644.656738 174.05011 52107.394531 175.053574 144221.109375 207.418137 1924.525146 216.170547 181711.875 216.191925 4158.473145 216.205887 9840.567383 END IONS BEGIN IONS TITLE=CCMSLIB00016348591 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCO INCHI=InChI=1S/C7H16N2O2/c1-6(5-7(8)11)9-3-2-4-10/h6,9-10H,2-5H2,1H3,(H2,8,11) INCHIAUX=FCTKHTLMDSESMV-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348591 SCANS=5564 51.575729 3064.463379 55.39922 2969.36792 55.985001 3168.952148 56.050251 17646.318359 57.058311 6057.645508 58.06599 497470.28125 58.06839 6919.383301 76.076279 4755.241699 84.081337 174917.375 86.06041 7247.136719 86.096786 5081.491699 92.550217 15540.47168 102.065742 11738.601562 102.069633 13224.537109 102.073647 25472.390625 102.077667 87768.78125 102.080429 65761.5 102.091721 11828673.0 102.102913 71876.273438 102.105873 76915.671875 102.109871 30248.40625 102.113907 14675.137695 102.118477 7182.366211 102.12133 12497.608398 116.07225 4262.117188 116.106903 5899.861816 118.032356 35153.34375 132.041107 6299.527832 143.037399 3541.684082 144.040573 79706.773438 144.102158 12172.033203 161.065491 11571.359375 161.078079 24016.462891 161.100937 13310.62207 161.128311 2011721.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348592 PEPMASS=183.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCO INCHI=InChI=1S/C7H16N2O2/c1-6(5-7(8)11)9-3-2-4-10/h6,9-10H,2-5H2,1H3,(H2,8,11) INCHIAUX=FCTKHTLMDSESMV-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348592 SCANS=5565 51.892529 1320.508789 61.04528 1493.862061 62.324959 1405.228149 66.947952 1419.700806 72.361191 1475.82666 72.866524 1445.445068 82.02697 2051.44043 87.516029 1738.233887 91.733414 1482.396729 92.549507 2027.099243 92.554558 1857.161743 98.039551 1441.936157 103.295433 1550.274292 121.260033 1621.703247 124.073418 59311.027344 124.65641 1651.015625 146.797592 1694.737671 148.838104 1749.489258 183.110321 358177.8125 183.167633 3754.334229 194.605652 2002.440186 END IONS BEGIN IONS TITLE=CCMSLIB00016348593 PEPMASS=174.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCN INCHI=InChI=1S/C8H19N3O/c1-7(6-8(10)12)11-5-3-2-4-9/h7,11H,2-6,9H2,1H3,(H2,10,12) INCHIAUX=XRHKPNALNZDEQK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348593 SCANS=5566 60.044949 102447.421875 62.773369 72126.945312 72.073219 114323.21875 72.081497 19187904.0 86.060516 171832.890625 91.103561 77839.65625 92.552513 693110.0 98.09684 15337003.0 103.079872 127486.4375 103.086922 2941582.5 114.091217 94775.726562 115.123177 7876676.0 127.836838 84433.617188 148.566254 80309.085938 157.133499 2056999.625 172.934143 87657.078125 174.159912 7878314.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348594 PEPMASS=174.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCN INCHI=InChI=1S/C8H19N3O/c1-7(6-8(10)12)11-5-3-2-4-9/h7,11H,2-6,9H2,1H3,(H2,10,12) INCHIAUX=XRHKPNALNZDEQK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348594 SCANS=5567 51.546181 17309.263672 52.611519 16910.587891 55.05518 27102.445312 55.09919 19663.203125 59.061279 260372.171875 60.0452 110710.101562 70.066017 20540.095703 71.242073 19084.539062 72.08152 613517.625 73.084938 98941.65625 74.581978 20952.498047 78.416023 19481.699219 87.437576 19361.810547 89.107986 143487.59375 92.554008 36015.605469 101.07135 1951373.875 101.078163 54573.425781 101.94632 22632.494141 105.866287 20694.289062 110.020477 23895.009766 113.107803 25208.558594 114.091682 346987.875 114.111 48011.339844 115.087013 452205.78125 115.095093 922262.4375 115.123222 17010934.0 115.14019 107440.804688 115.159523 28379.160156 118.097748 284721.03125 129.102234 44912.121094 131.118027 191140.78125 132.121567 699385.1875 157.133469 969508.3125 157.146698 37258.996094 174.091232 101007.203125 174.131317 196622.265625 174.159973 2945112.5 188.554947 24047.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016348595 PEPMASS=174.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCN INCHI=InChI=1S/C8H19N3O/c1-7(6-8(10)12)11-5-3-2-4-9/h7,11H,2-6,9H2,1H3,(H2,10,12) INCHIAUX=XRHKPNALNZDEQK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348595 SCANS=5568 54.987061 44327.464844 55.055031 68763.226562 57.070869 62243.238281 57.512009 47800.484375 59.061199 449349.25 60.045151 111611.125 72.081497 905239.0625 87.868698 36452.671875 88.412231 47031.011719 89.048378 47492.1875 89.107979 232205.109375 89.72789 38014.753906 92.554024 43932.03125 96.497131 45074.378906 99.168213 51248.609375 101.064262 47479.695312 101.071327 3251620.5 101.078117 106497.992188 114.091759 98609.53125 115.087219 107231.421875 115.096207 310620.25 115.106216 187029.171875 115.123199 28462866.0 115.139801 140677.625 115.144577 66550.523438 118.09787 414716.8125 132.121338 188741.984375 157.133347 1569231.625 174.091431 98527.4375 174.159927 5124680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348596 PEPMASS=196.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCN INCHI=InChI=1S/C8H19N3O/c1-7(6-8(10)12)11-5-3-2-4-9/h7,11H,2-6,9H2,1H3,(H2,10,12) INCHIAUX=XRHKPNALNZDEQK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch5_P7_E11.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348596 SCANS=5569 50.491871 61462.828125 52.790329 51801.253906 67.737106 68831.351562 78.462761 62912.648438 82.026741 289503.46875 85.868523 72279.890625 89.118607 68602.84375 98.120972 71206.476562 137.104797 7448028.0 137.115692 195734.828125 151.308456 72999.992188 194.784653 73650.5625 196.141891 21095262.0 196.179031 204749.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016348597 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NC(C)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-4(3-6(9)10)8-5(2)7(11)12/h4-5,8H,3H2,1-2H3,(H,9,10)(H,11,12) INCHIAUX=PLSOBGBUZHASTC-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348597 SCANS=5570 50.86879 6230.238281 55.084339 7098.870117 57.523781 5948.681641 66.256233 7547.695801 66.512154 6744.534668 74.024384 602659.0 74.030518 10695.068359 81.241699 7501.225098 81.327843 7308.185547 88.039864 1485606.625 92.551819 24796.773438 92.900787 7946.754395 99.471046 8904.055664 112.07608 25965.091797 116.03447 1233473.875 116.070824 1306950.875 118.069389 10650.763672 128.896042 7876.874023 130.086273 588093.125 130.094452 14121.408203 134.044769 1906004.75 153.314636 8028.255859 154.341492 8639.681641 158.081635 14298.342773 176.066208 45489.207031 176.072952 5889.038086 176.091614 2485155.25 199.262619 8762.584961 END IONS BEGIN IONS TITLE=CCMSLIB00016348598 PEPMASS=204.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Acetoacetate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N[C@H]1CCSC1=O INCHI=InChI=1S/C8H13NO3S/c1-5(4-7(10)11)9-6-2-3-13-8(6)12/h5-6,9H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=AFAJMPZKTPMROJ-GDVGLLTNSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348598 SCANS=5571 56.050339 9667.771484 58.065899 12592.415039 59.069271 3164.895996 61.0116 3174.803223 69.866043 1859.804688 70.065987 6551.980469 72.081421 7185.570801 73.011497 8825.689453 84.045021 27469.023438 84.081268 5353.742188 85.011162 3500.839844 85.084686 3858.507568 86.096901 5726.811523 87.027046 4396.77002 88.03978 4616.242188 88.076393 2629.473145 90.037819 46198.347656 92.549316 4996.469727 92.554153 2616.923096 96.061836 4113.843262 98.096878 18448.949219 99.026802 5933.666992 100.022392 2424.110352 100.039291 3126.029541 100.112518 16788.085938 102.018417 3760.947754 102.037537 8716.055664 102.054993 12115.237305 104.053322 3507.52002 104.070831 5109.270508 105.000717 3928.725342 107.0858 7068.272949 108.089211 31404.519531 112.047279 5561.776367 113.022957 2396.467285 116.053047 569476.4375 116.070221 36123.25 116.10733 9619.537109 118.032349 28118.824219 118.068817 4278.742188 118.086594 7564.678223 122.104317 6100.38916 124.075684 7479.273926 126.072433 4522.144531 126.091423 4536.474121 126.099854 2632.20752 130.049835 24866.779297 130.085983 13954.772461 132.08403 28052.517578 132.10141 2846.583252 138.108047 4610.659668 140.142883 14704.673828 142.068558 36665.878906 142.085724 31934.041016 143.118256 3235.242676 144.024323 12000.508789 144.028854 9058.765625 144.047699 1539296.0 144.065903 37368.625 144.084259 19574.804688 144.101654 63321.277344 144.112366 4219.20459 144.119537 2979.116211 145.031693 49321.105469 145.049469 15423.62207 145.06929 5803.271973 145.084198 7166.17334 145.105286 3693.023682 146.099686 98598.507812 146.111511 3395.195312 147.047256 40196.097656 147.103104 3979.796631 148.042709 2457.776123 150.09964 7412.07666 154.102753 3636.362061 158.063309 34490.410156 158.101883 4081.052979 158.117416 46883.988281 158.15387 99413.507812 160.078888 42480.296875 162.058762 14674.220703 162.075363 14108.956055 163.112396 2892.328613 168.109528 7468.462402 174.097168 4200.289062 174.110611 11083.787109 176.042099 3779.407471 176.073853 550072.6875 176.108749 7907.306641 186.058319 17711.304688 186.095383 4419.407715 186.112411 2457.639893 186.148636 11119.019531 187.152008 4646.654297 204.068848 385228.0 204.104584 128798.53125 204.123154 91580.367188 204.14151 23300.140625 204.159363 130923.664062 204.175919 8931.81543 END IONS BEGIN IONS TITLE=CCMSLIB00016348599 PEPMASS=204.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Acetoacetate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N[C@H]1CCSC1=O INCHI=InChI=1S/C8H13NO3S/c1-5(4-7(10)11)9-6-2-3-13-8(6)12/h5-6,9H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=AFAJMPZKTPMROJ-GDVGLLTNSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348599 SCANS=5572 53.51429 8484.051758 54.058239 8317.856445 56.050419 34514.039062 56.09795 10284.360352 57.008911 7942.404297 57.75663 7606.432617 68.416328 9039.833984 70.065811 26344.742188 73.011169 50858.277344 80.01255 9007.388672 84.044998 12880.78125 90.037781 127713.554688 90.949631 9788.267578 92.548317 21296.703125 92.553787 26126.15625 99.026558 18271.945312 101.006027 13587.788086 102.038193 10398.481445 116.053062 3336954.5 116.070503 42934.847656 118.032227 32915.035156 124.07621 31411.75 127.083488 10387.496094 130.050003 16095.358398 131.192276 9693.071289 142.086227 154353.5625 144.024368 68080.859375 144.028931 64424.511719 144.047714 9777490.0 144.066498 52939.410156 144.071304 69410.726562 144.07811 23184.230469 144.084366 17575.84375 145.083603 15036.739258 147.047256 23865.386719 158.063354 169407.8125 158.117432 27982.142578 172.513962 11552.374023 176.042145 20560.75 176.073868 3317893.25 176.106216 26573.607422 186.058334 104819.71875 204.068802 1879676.5 204.102905 41365.789062 204.105988 40705.960938 204.119812 77255.273438 204.158844 23014.169922 204.176712 14908.119141 223.097031 12593.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016348600 PEPMASS=204.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Acetoacetate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N[C@H]1CCSC1=O INCHI=InChI=1S/C8H13NO3S/c1-5(4-7(10)11)9-6-2-3-13-8(6)12/h5-6,9H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=AFAJMPZKTPMROJ-GDVGLLTNSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348600 SCANS=5573 53.821571 3063.426025 56.050362 14278.874023 59.974571 3301.258545 62.55323 3288.325928 70.065811 11604.033203 72.9058 4004.291016 73.011223 21251.574219 73.065453 8043.755371 82.065842 3540.249268 84.044937 29434.224609 86.060638 6045.55957 87.008202 6608.101074 87.044594 4910.337402 90.037773 74034.179688 92.548431 8563.530273 92.554008 6526.168945 95.04966 10448.328125 98.097343 4524.608887 99.026649 6890.226562 100.11235 6485.718262 101.006287 9425.727539 102.055237 14549.55957 104.070938 8141.383301 109.028793 14286.036133 116.053032 1453663.875 116.069923 42595.957031 118.032448 21001.253906 123.044281 32459.234375 124.075684 13546.203125 125.059692 70657.609375 127.038979 42612.015625 130.050171 34744.128906 135.055084 5936.441406 140.143158 5198.733398 141.054703 47594.78125 142.086243 83545.265625 142.097473 5680.887207 144.024078 28806.003906 144.028793 22661.824219 144.047684 4034011.0 144.062561 17525.074219 144.06604 60659.851562 144.071182 21684.226562 144.078476 7237.466797 144.084457 12913.091797 144.101105 43586.09375 145.049591 16407.746094 145.083847 11558.918945 147.047241 17604.980469 148.060349 5275.939453 151.038849 82403.34375 158.063339 73012.039062 158.117676 55024.550781 158.153809 35234.179688 162.075668 11430.041992 169.049362 293410.8125 176.042191 9020.792969 176.073822 1478645.375 180.443268 4427.634766 186.05806 53531.714844 186.074814 16473.042969 187.059937 260135.515625 204.068741 1131645.25 204.10466 45684.3125 204.122818 137006.46875 204.158127 47094.988281 204.176987 12688.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016348601 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-6(2)9(10(14)15)11-7(3)5-8(12)13/h6-7,9,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t6-,7?,9-/m0/s1 INCHIAUX=LYFKBKHMORIQQW-LXZQMHNESA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348601 SCANS=5574 52.539589 7379.856934 54.538849 10749.174805 55.055271 13993.59082 57.070801 21870.304688 59.04998 46505.96875 65.209473 7889.640625 72.081551 2723162.25 72.677559 8260.246094 73.079002 136249.0 73.084846 1706003.25 83.086113 55488.679688 86.097 31627.369141 92.100433 8206.632812 98.090477 18343.587891 98.096863 351147.78125 116.10701 92869.40625 118.080002 12618.282227 118.086479 648976.8125 118.095108 23354.421875 119.081741 19473.988281 119.089897 310454.09375 129.102325 377131.09375 129.112183 11451.84082 130.105927 504087.875 132.101959 16988.375 133.031784 9833.441406 139.22319 8323.407227 144.101883 2739729.0 154.159317 16780.009766 157.09697 37523.6875 158.101318 58406.386719 158.117416 31061.189453 171.148712 44163.136719 172.117905 12776.086914 172.133072 400050.125 172.152344 297779.96875 172.169174 64033.160156 175.107819 121892.148438 176.111252 291475.0 178.692184 9832.699219 200.126129 31584.248047 200.148102 14134.388672 200.164703 85811.257812 218.141647 135363.34375 218.157562 3898022.75 218.175552 1053483.0 218.202911 24386.310547 218.207977 13120.741211 231.030319 10835.102539 END IONS BEGIN IONS TITLE=CCMSLIB00016348602 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-6(5-8(11)12)10-7(9(13)14)3-4-15-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1 INCHIAUX=HUPFGGDVAUVAGL-MLWJPKLSSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348602 SCANS=5575 51.964588 4825.123535 55.26313 4187.69873 55.98864 3888.109375 56.048141 6534.29248 56.050289 28300.835938 59.050091 7100.43457 59.57066 4550.870605 61.68317 4145.171387 62.512299 4212.507324 63.122379 4588.890137 65.55336 4379.246582 70.06601 13046.399414 73.011192 30183.279297 75.026993 89930.460938 82.065567 12319.803711 86.060608 5651.163574 87.044853 6000.812988 88.040268 13512.329102 90.032066 7968.749023 90.037697 176405.65625 92.549873 16519.615234 92.555237 6021.682129 99.027107 10637.362305 100.022087 19797.113281 101.059853 9442.095703 104.070923 18808.042969 107.011864 4693.662109 110.088211 5938.887695 114.048698 3063.022949 114.055191 231458.8125 116.030708 6723.668457 116.05307 847214.9375 116.070427 97060.28125 117.037247 16352.633789 118.032188 15165.385742 120.081062 5634.203613 124.075829 23575.169922 126.037148 7432.17334 132.047562 26420.886719 133.031967 21318.455078 138.248001 5305.178711 142.076294 4435.529785 142.086166 144670.96875 144.047714 308959.1875 148.078751 34197.957031 150.058044 17721.824219 158.063354 792216.6875 159.047348 16542.566406 166.086624 5903.23291 168.048599 7398.44873 174.075714 5631.861816 176.033371 16467.402344 176.042084 52481.046875 176.048538 47216.339844 176.073853 6883782.0 176.099167 20870.755859 176.106033 49658.355469 178.08548 8173.703125 186.058258 125559.414062 200.07431 17412.589844 204.068939 22613.025391 207.089584 5437.493164 218.084274 13768.80957 232.239014 6671.758301 236.045822 15103.648438 236.094833 2317663.25 236.126282 16204.472656 236.132996 35473.546875 236.161255 16535.882812 236.19986 6280.946289 256.837341 5479.44043 END IONS BEGIN IONS TITLE=CCMSLIB00016348603 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-6(5-8(11)12)10-7(9(13)14)3-4-15-2/h6-7,10H,3-5H2,1-2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1 INCHIAUX=HUPFGGDVAUVAGL-MLWJPKLSSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348603 SCANS=5576 53.94614 2620.258301 55.042992 2503.673584 56.050289 15849.385742 59.0228 3088.960205 59.04987 6922.325195 70.065788 8303.522461 73.011276 24297.753906 75.026947 47458.441406 82.065697 7463.219727 83.049767 4767.371582 86.060593 5196.166504 87.044594 3476.620117 88.040031 7552.212891 90.032043 3975.936279 90.037727 109967.742188 92.549583 7667.59375 92.555153 5540.427734 98.097092 5155.483887 99.026558 5366.969238 99.10009 7791.506836 100.022118 10657.170898 101.060097 12488.582031 102.05545 4860.22168 104.07074 15020.978516 105.070618 3311.127441 106.574997 3301.125 114.055199 135292.5 116.053017 527980.4375 116.070442 59690.484375 117.037064 8157.944824 118.032349 16052.275391 120.080994 8628.466797 124.07563 15261.3125 126.03727 5582.024902 132.047867 8489.455078 132.080933 14332.355469 133.031845 28350.121094 133.087296 10056.99707 142.086121 123378.304688 142.097488 5066.305664 144.047668 199749.078125 148.078918 24201.056641 150.058212 11985.889648 158.063248 502406.21875 159.046844 10930.018555 162.05777 8411.02832 166.086288 4703.638672 176.024063 5528.955078 176.033096 8587.048828 176.04213 29962.244141 176.04866 29892.296875 176.073792 4039176.25 176.106155 27566.255859 176.114807 9566.21875 178.085983 16517.052734 183.102097 3974.667969 186.05806 73488.71875 190.053314 5139.421875 190.089478 55002.210938 190.158997 6828.927734 192.106049 4892.525879 192.182617 4522.276367 193.10907 3954.473389 198.088516 8408.318359 200.07402 12743.15625 204.068192 20703.505859 218.084412 8086.97168 236.045639 10075.015625 236.094666 1385597.875 236.132462 23746.09375 236.16095 38433.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016348604 PEPMASS=192.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NC(CO)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-4(2-6(10)11)8-5(3-9)7(12)13/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=GXEOWHRQVSVYEG-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348604 SCANS=5577 50.779449 51992.449219 51.13921 56010.59375 53.31926 54599.476562 56.047581 118893.21875 56.05035 1903711.125 59.297859 52962.726562 61.01141 999360.4375 70.044868 56992.320312 70.150368 62031.515625 70.595657 57697.945312 73.01149 100906.40625 74.024612 116666.65625 74.060783 181152.28125 84.045174 151347.046875 85.028954 199007.34375 87.026817 1009051.9375 89.604042 67942.046875 90.03772 1084558.375 92.549393 120811.882812 92.554916 143253.34375 98.096893 4199607.0 100.022003 268848.375 101.508133 71881.398438 102.048492 71347.609375 102.055367 2396201.5 104.034103 188792.828125 104.053223 14363542.0 105.001091 78662.085938 105.037308 267621.21875 116.071411 85621.023438 118.032593 404200.5625 121.463142 65926.476562 123.174263 57765.859375 132.028961 99983.09375 132.047684 353718.84375 132.084106 1498100.625 132.093277 121366.390625 133.01088 310529.0 133.031769 39504428.0 133.048019 161018.375 133.05278 244327.53125 140.996277 71360.898438 142.068741 110405.992188 144.090347 105918.734375 144.101898 3703779.75 146.099686 21064602.0 146.123642 99175.34375 150.058258 9429189.0 164.090378 176884.734375 192.068176 294533.3125 192.090988 709668.125 192.105057 40462324.0 192.141022 206987.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016348605 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C9H17NO4/c1-5(2)8(9(13)14)10-6(3)4-7(11)12/h5-6,8,10H,4H2,1-3H3,(H,11,12)(H,13,14) INCHIAUX=HTEAXZOLWWSIIF-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch1_P1_F3.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348605 SCANS=5578 51.016499 4446.523926 56.050282 27396.373047 70.065781 19735.501953 73.011299 35259.722656 78.936127 3131.964844 82.065903 7200.787598 84.044998 83002.523438 84.049393 2168.238281 84.35228 3603.476807 85.029007 3809.291992 86.060699 7891.665039 86.09713 4134.664551 87.044609 14242.233398 88.040123 8597.407227 90.032082 4868.574707 90.037773 146464.0625 92.551849 6686.209961 98.096977 7441.81543 99.026627 18020.701172 100.112419 12170.044922 101.006126 12261.776367 102.055473 51127.964844 102.091728 3893.236084 102.971474 3839.377686 104.070976 16004.607422 116.035851 15118.756836 116.053093 2397322.25 116.069763 59137.824219 118.032188 47920.671875 123.044472 8168.422852 124.076172 24225.082031 125.059883 16855.160156 126.037392 7981.718262 126.09166 10053.064453 127.039398 4480.253418 129.168533 3886.61499 130.049881 30869.923828 130.086136 7232.111328 140.052811 5394.402344 140.14267 6738.541504 141.054596 11574.823242 142.086288 122519.171875 142.097458 5606.21875 143.997833 8231.745117 144.017258 21133.404297 144.024231 50679.988281 144.029099 46534.292969 144.047745 6465485.5 144.065979 174208.6875 144.078659 11641.056641 144.084503 15724.382812 144.101486 139158.796875 144.885529 4448.979492 145.031891 4985.952148 145.049515 18050.285156 146.100433 10013.293945 147.04744 20207.203125 148.060455 13697.401367 151.039108 15240.09375 158.063324 140873.328125 158.117523 59052.824219 158.153824 70532.929688 161.009628 4005.4104 162.062347 5114.594238 162.076019 36998.089844 168.047302 7074.907227 169.049423 54146.859375 176.033096 6986.700195 176.04248 19343.845703 176.073898 2463907.75 176.106613 18862.597656 179.205704 3545.166748 186.058273 83335.398438 186.073547 6341.283691 186.112213 9982.427734 186.148941 5632.728027 187.059906 50026.953125 204.029694 13000.839844 204.068832 1891071.5 204.105881 53684.847656 204.123062 330433.71875 204.157761 71241.757812 204.177185 9545.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016348606 PEPMASS=239.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C11H14N2O4/c1-6(5-9(12)15)13-10-7(11(16)17)3-2-4-8(10)14/h2-4,6,13-14H,5H2,1H3,(H2,12,15)(H,16,17) INCHIAUX=PMGDAFJQJNGFJF-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348606 SCANS=5579 53.001701 125044.882812 57.01128 120362.75 64.421608 147919.3125 65.040024 188325.234375 78.288383 130361.484375 79.010674 139370.890625 80.068787 141286.828125 86.060661 1773478.375 92.548553 340801.46875 92.554413 411542.125 114.118019 154311.109375 134.05954 450377.6875 136.039291 702294.0 142.234222 160125.1875 154.049942 187718.65625 162.05481 58446508.0 162.08287 399081.28125 172.888641 152435.3125 176.070557 1368493.375 178.74968 181426.96875 179.081161 852571.8125 180.032593 747473.0 180.039185 553217.75 180.065353 103608192.0 180.091873 490521.3125 180.098923 1003845.5 204.06485 723549.75 221.091782 1391788.625 222.075989 314824.1875 222.66774 168230.921875 239.102295 9879652.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348607 PEPMASS=261.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C11H14N2O4/c1-6(5-9(12)15)13-10-7(11(16)17)3-2-4-8(10)14/h2-4,6,13-14H,5H2,1H3,(H2,12,15)(H,16,17) INCHIAUX=PMGDAFJQJNGFJF-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348607 SCANS=5580 71.982803 101193.34375 92.132431 6058.106445 104.992737 8300.844727 108.042137 14601.913086 176.031189 12727.241211 188.96225 17894.910156 202.047424 256230.40625 202.066605 8436.067383 202.977264 6722.927734 217.094452 6566.771973 244.057297 6745.870605 261.08432 768622.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016348608 PEPMASS=160.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(C)CC(N)=O INCHI=InChI=1S/C6H13N3O2/c1-4(3-6(7)11)8-9-5(2)10/h4,8H,3H2,1-2H3,(H2,7,11)(H,9,10) INCHIAUX=GRCSUTHIWGTZJC-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348608 SCANS=5581 52.31168 120462.3125 58.10664 169120.9375 59.061111 1139673.375 60.045132 452773.96875 61.93898 140566.625 65.174049 143891.0 69.030838 270508.1875 69.034317 4331413.5 75.055939 1159352.0 83.060989 4916248.5 86.060631 5260405.0 92.548576 187506.203125 92.553642 462458.71875 100.08757 186866.515625 101.05748 764539.125 101.060753 437035.75 101.071358 107830584.0 101.085083 733831.25 101.088989 284155.78125 118.097572 352197.59375 143.081451 11011885.0 160.107864 1957661.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348609 PEPMASS=195.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1ccc(O)cc1 INCHI=InChI=1S/C10H14N2O2/c1-7(6-10(11)14)12-8-2-4-9(13)5-3-8/h2-5,7,12-13H,6H2,1H3,(H2,11,14) INCHIAUX=NDNNGVYJFIGMOU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348609 SCANS=5582 52.985779 388310.53125 56.496639 378201.1875 60.045151 1003396.875 65.039589 1529396.625 77.039711 1436696.375 80.050293 666043.1875 86.060562 2875578.75 89.940239 582639.0 91.054863 1816306.875 92.050102 3905293.25 92.54911 750690.25 92.554153 635713.375 93.03405 647559.5625 95.050034 593456.0 108.081131 1814068.625 109.05162 630049.0 109.064034 593700.25 110.060127 557996.25 110.266319 582907.5 120.044456 1105644.375 136.028625 1525960.75 136.041077 2266642.5 136.047729 4309932.0 136.054092 8884511.0 136.058823 10204388.0 136.075668 1523396864.0 136.093079 6519634.5 136.097565 10692508.0 136.103607 3063059.0 136.116486 1728316.625 159.682556 628063.0625 178.086075 4782665.5 195.112762 46169736.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348610 PEPMASS=451.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C20H26N4O6S/c1-9(8-12(21)26)22-13(10-4-6-11(25)7-5-10)16(27)23-14-17(28)24-15(19(29)30)20(2,3)31-18(14)24/h4-7,9,13-15,18,22,25H,8H2,1-3H3,(H2,21,26)(H,23,27)(H,29,30)/t9?,13?,14-,15+,18-/m1/s1 INCHIAUX=XTUHOMUKCVWNDC-LWZIMBRCSA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348610 SCANS=5583 50.12912 78475.085938 51.669029 48775.207031 56.413738 56458.0 60.045238 387497.6875 60.144989 50816.765625 70.065727 150815.921875 77.599693 53641.199219 84.915901 50129.894531 84.953796 48498.886719 86.060623 903018.9375 92.551872 390481.625 97.026581 52971.132812 103.086983 15839026.0 103.101227 95450.164062 114.001083 2584437.25 132.080978 141759.515625 134.060318 343507.125 137.005432 59857.859375 137.07074 76738.71875 146.059738 67208.28125 148.075607 163570.640625 160.04245 359590.78125 162.055649 75521.90625 163.021057 77633.578125 165.065811 198063.0 178.03157 94577.578125 180.047836 248253.046875 190.049774 204744.4375 190.086853 134984.09375 191.118042 97904.984375 206.027145 101663.601562 207.112411 616808.625 208.04248 843018.6875 211.070999 293098.40625 211.506973 60867.777344 234.022995 199549.65625 275.083038 88669.0 305.093567 93669.21875 321.089294 115650.609375 324.154968 68819.554688 349.085022 467975.46875 392.126678 1551770.75 395.707733 59586.058594 414.899506 58851.207031 451.164062 1567711.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348611 PEPMASS=433.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H21N6O8P/c1-6(2-8(15)21)19-12-9-13(17-4-16-12)20(5-18-9)14-11(23)10(22)7(28-14)3-27-29(24,25)26/h4-7,10-11,14,22-23H,2-3H2,1H3,(H2,15,21)(H,16,17,19)(H2,24,25,26)/t6?,7-,10-,11-,14-/m1/s1 INCHIAUX=SUEFZJZRODLSBN-MPMFQPDFSA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348611 SCANS=5584 50.27137 1833.376831 55.900589 2529.611084 58.656639 2092.690674 79.823532 2316.597656 89.167107 2242.661621 92.54821 3461.408691 92.553596 6886.524414 93.452812 2276.249512 97.028816 3572.665527 113.870117 2527.067871 121.811768 2369.868408 133.514542 2495.43335 136.051132 4227.99707 136.0616 74138.9375 136.069717 1807.579712 136.424683 2315.711914 141.939301 2509.619385 142.233139 2539.624268 162.077194 22462.623047 171.413223 2570.023682 204.087997 42201.503906 221.114288 357220.71875 271.226715 2494.549805 341.639587 3125.852051 353.904694 2747.259766 392.03186 4331.624023 433.123016 22776.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016348612 PEPMASS=435.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C20H26N4O5S/c1-10(9-12(21)25)22-13(11-7-5-4-6-8-11)16(26)23-14-17(27)24-15(19(28)29)20(2,3)30-18(14)24/h4-8,10,13-15,18,22H,9H2,1-3H3,(H2,21,25)(H,23,26)(H,28,29)/t10?,13-,14-,15+,18-/m1/s1 INCHIAUX=WHTLITVIMNJBOP-CDMMFISISA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348612 SCANS=5585 56.283859 20353.109375 65.6884 21359.511719 70.065536 68227.976562 82.364967 28795.035156 83.224548 23967.470703 86.060089 73466.742188 92.553467 121312.984375 94.03141 43601.476562 103.087151 323999.1875 105.069748 82489.070312 106.059151 42793.421875 106.065567 641374.8125 114.001282 271439.9375 114.03698 87182.523438 118.065712 186761.09375 132.044449 60718.515625 132.080856 2670104.75 132.096008 47975.847656 137.071014 29329.966797 146.059662 114619.578125 147.026031 24748.802734 160.042664 1702092.625 160.056168 60623.527344 160.072296 26099.476562 161.106537 87571.046875 164.052948 376523.5 165.065598 136211.125 174.055069 1485732.875 174.091049 554657.4375 177.10199 37071.578125 187.053085 103295.96875 189.102066 418751.3125 190.031128 46711.867188 191.100037 64564.589844 191.117859 2273466.5 191.132309 32289.775391 191.135971 49347.519531 192.030182 57818.152344 192.047791 1483018.5 193.060226 40777.011719 202.085876 76170.695312 211.071518 220895.171875 215.04837 39223.089844 215.083344 53529.367188 217.097427 649361.75 218.026382 75885.53125 218.061752 33387.953125 243.079895 390274.3125 259.089966 129230.445312 287.084473 63891.738281 289.099457 43894.148438 295.292389 26719.236328 305.094879 239059.09375 330.374176 32780.464844 333.089813 99870.828125 376.033295 77400.25 376.132355 11140467.0 377.130615 33515.414062 435.169647 2404465.75 443.166046 29116.996094 456.887695 27499.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016348613 PEPMASS=457.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C20H26N4O5S/c1-10(9-12(21)25)22-13(11-7-5-4-6-8-11)16(26)23-14-17(27)24-15(19(28)29)20(2,3)30-18(14)24/h4-8,10,13-15,18,22H,9H2,1-3H3,(H2,21,25)(H,23,26)(H,28,29)/t10?,13-,14-,15+,18-/m1/s1 INCHIAUX=WHTLITVIMNJBOP-CDMMFISISA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348613 SCANS=5586 50.792351 3319.991943 50.794449 10870.941406 53.388969 2241.668701 65.375549 2139.742188 76.043747 3427.234131 92.548653 10109.725586 92.555229 8815.200195 102.576851 2902.572754 104.742073 2269.462402 125.059334 5813.386719 125.06868 176834.625 152.464081 2498.554688 173.128677 4120.572266 174.091705 4896.062012 182.024704 23501.050781 191.118362 20866.707031 194.846664 2535.477539 196.036789 23927.472656 196.171585 2895.444824 213.09967 201964.046875 258.121185 11680.978516 271.158997 4442.39502 298.115875 74711.445312 353.194977 4977.268066 367.789642 2722.359619 385.166351 20330.574219 399.838226 2990.530029 445.867676 2784.288818 457.08609 6066.395508 457.151276 207027.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016348614 PEPMASS=209.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(C)CC(N)=O)cc1 INCHI=InChI=1S/C11H16N2O2/c1-8(7-11(12)14)13-9-3-5-10(15-2)6-4-9/h3-6,8,13H,7H2,1-2H3,(H2,12,14) INCHIAUX=ONYPUMKKWYCXDR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch4_P7_D11.mzML:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348614 SCANS=5587 50.25478 1356884.375 60.045158 3195270.75 67.939743 1754331.5 92.02626 2036795.25 92.552391 3596729.5 92.767807 1917696.125 106.065376 2933812.25 108.057381 3074785.0 108.446518 1668644.25 117.129143 2032331.0 118.065903 9164951.0 119.073349 5137817.5 121.065201 3427121.0 122.060158 3392089.75 123.068123 5413079.0 123.080887 2434957.5 134.06073 2487738.75 135.06781 15227151.0 150.052643 4429676.5 150.058701 7057230.5 150.066345 21774610.0 150.071533 20503182.0 150.091339 2968286720.0 150.111038 12926404.0 150.116547 17938896.0 150.12381 7417256.0 150.144608 3919568.0 151.09523 2885270.5 192.102402 6866154.0 209.128281 63850692.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348615 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(C)C(=O)O INCHI=InChI=1S/C16H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16(18)19/h12-13,15,17H,3-11,14H2,1-2H3,(H,18,19) INCHIAUX=JWCOIFZHOWJYCZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348615 SCANS=5588 50.06937 3020.33374 53.039429 4115.187012 55.055099 166419.75 55.05724 3130.686279 55.0578 5406.980469 56.050369 12836.082031 57.07074 130465.859375 57.073589 7011.841309 57.989021 3321.257324 59.668129 3706.319336 66.404648 3389.648438 67.054802 7761.473145 69.070633 507990.46875 70.212784 3360.062256 71.086197 44302.042969 74.06073 35250.523438 81.070198 9460.87207 82.741096 3523.838623 83.086121 619459.375 85.101601 47011.945312 90.055473 970867.9375 92.551826 29380.955078 95.086098 6772.116211 97.101601 651859.375 98.097092 5092.710938 102.055321 178528.671875 109.100632 4178.62207 111.105751 4807.710938 111.109123 6994.402344 111.117088 264269.09375 123.116951 4459.022949 124.08651 4445.30957 125.132446 54708.476562 139.148041 4457.108398 139.228104 4015.658936 224.21431 7763.523438 224.236862 205917.078125 270.146484 5919.249512 270.1828 6394.657227 270.242371 1183067.125 270.306427 10932.871094 270.316559 12085.74707 END IONS BEGIN IONS TITLE=CCMSLIB00016348616 PEPMASS=355.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-17(18(24)25)14-13-16-23-19(20)21/h11-12,17,22H,2-10,13-16H2,1H3,(H,24,25)(H4,20,21,23) INCHIAUX=DCTADTMICOICLQ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348616 SCANS=5589 55.052929 8658.03418 55.05518 81950.3125 57.070782 53527.589844 59.048889 7118.175293 59.754768 6201.743652 60.056469 517902.84375 69.070648 224510.234375 70.06588 993477.4375 70.070053 9097.415039 71.049744 7895.887207 71.086113 12417.193359 72.081512 266423.3125 83.082138 6825.469238 83.086151 317807.65625 84.081337 151634.140625 85.101753 23834.626953 87.079689 96029.78125 88.825073 15905.923828 92.548233 15122.496094 92.553917 20907.212891 97.076523 145786.0625 97.101562 293106.75 98.060463 60371.460938 99.04512 8255.24707 100.076233 35162.25 109.405807 7355.585938 110.071739 33292.375 111.117111 75226.039062 112.080872 9173.00293 112.087189 697786.5 113.070976 57100.34375 114.055252 207613.796875 114.086121 10193.033203 114.102814 1267274.625 115.086533 54304.957031 116.070801 1519439.75 124.087013 16764.214844 125.132713 13845.3125 128.070694 308585.1875 128.080307 12832.542969 130.089676 10324.605469 130.097488 791675.625 130.111679 11589.009766 133.097244 7659.958496 140.081757 28098.394531 141.065842 15868.489258 150.536743 8026.423828 155.003967 7695.842285 156.076782 34700.023438 156.100433 22801.03125 157.080521 21243.25 158.082275 32787.289062 158.092255 1673995.0 159.076599 8850.189453 174.096024 17610.480469 174.111069 371833.75 175.118973 100118.34375 198.221161 35966.144531 210.222046 8074.371582 250.252655 288179.65625 252.268173 1111812.5 265.246124 25609.744141 277.26535 12635.441406 278.248169 17411.328125 292.273956 17888.34375 294.289093 61714.882812 295.275604 46032.585938 296.189758 16339.478516 296.257996 2663496.75 309.270874 35333.160156 309.301147 85349.390625 310.284912 27405.091797 311.31601 170081.484375 313.805267 7482.09375 319.286102 8336.885742 321.252838 12740.256836 337.255219 17089.400391 337.295105 181501.71875 338.238831 12516.924805 338.279633 236183.265625 338.318878 15843.829102 355.306458 7109092.5 355.376678 35421.289062 355.398621 50159.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016348617 PEPMASS=355.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C19H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-19(21)23-16-13-14-17(20)18(24)25/h11-12,17H,2-10,13-16,20H2,1H3,(H,24,25)(H3,21,22,23) INCHIAUX=WYMJPEPEIKELIL-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348617 SCANS=5590 55.052929 8658.03418 55.05518 81950.3125 57.070782 53527.589844 59.048889 7118.175293 59.754768 6201.743652 60.056469 517902.84375 69.070648 224510.234375 70.06588 993477.4375 70.070053 9097.415039 71.049744 7895.887207 71.086113 12417.193359 72.081512 266423.3125 83.082138 6825.469238 83.086151 317807.65625 84.081337 151634.140625 85.101753 23834.626953 87.079689 96029.78125 88.825073 15905.923828 92.548233 15122.496094 92.553917 20907.212891 97.076523 145786.0625 97.101562 293106.75 98.060463 60371.460938 99.04512 8255.24707 100.076233 35162.25 109.405807 7355.585938 110.071739 33292.375 111.117111 75226.039062 112.080872 9173.00293 112.087189 697786.5 113.070976 57100.34375 114.055252 207613.796875 114.086121 10193.033203 114.102814 1267274.625 115.086533 54304.957031 116.070801 1519439.75 124.087013 16764.214844 125.132713 13845.3125 128.070694 308585.1875 128.080307 12832.542969 130.089676 10324.605469 130.097488 791675.625 130.111679 11589.009766 133.097244 7659.958496 140.081757 28098.394531 141.065842 15868.489258 150.536743 8026.423828 155.003967 7695.842285 156.076782 34700.023438 156.100433 22801.03125 157.080521 21243.25 158.082275 32787.289062 158.092255 1673995.0 159.076599 8850.189453 174.096024 17610.480469 174.111069 371833.75 175.118973 100118.34375 198.221161 35966.144531 210.222046 8074.371582 250.252655 288179.65625 252.268173 1111812.5 265.246124 25609.744141 277.26535 12635.441406 278.248169 17411.328125 292.273956 17888.34375 294.289093 61714.882812 295.275604 46032.585938 296.189758 16339.478516 296.257996 2663496.75 309.270874 35333.160156 309.301147 85349.390625 310.284912 27405.091797 311.31601 170081.484375 313.805267 7482.09375 319.286102 8336.885742 321.252838 12740.256836 337.255219 17089.400391 337.295105 181501.71875 338.238831 12516.924805 338.279633 236183.265625 338.318878 15843.829102 355.306458 7109092.5 355.376678 35421.289062 355.398621 50159.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016348618 PEPMASS=313.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C17H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15(17(21)22)14-16(18)20/h11-12,15,19H,2-10,13-14H2,1H3,(H2,18,20)(H,21,22) INCHIAUX=GBWJGXBOLTXJDU-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348618 SCANS=5591 50.479729 3348.681396 51.739658 3156.30249 55.055141 69190.078125 57.068489 5235.23877 57.070759 52644.953125 58.888512 4507.883789 60.045109 12763.517578 61.371731 3868.39624 67.054878 6387.221191 69.070663 199881.734375 70.02935 9659.929688 70.065948 24647.074219 70.069077 3765.758057 70.090767 3816.832764 71.086258 17234.988281 74.024353 58082.828125 77.708099 4044.163574 81.070328 10085.956055 82.065842 9015.917969 83.086159 222920.640625 83.090393 3302.795654 84.044884 6121.404297 84.08197 4276.676758 85.101784 17198.611328 87.05587 494993.90625 87.060173 7846.064941 88.039864 65409.355469 92.549553 12005.837891 92.650581 4430.859375 93.070183 4493.333496 95.08596 10600.299805 97.101624 221232.234375 97.106697 2728.6875 100.611603 4006.238525 101.07151 5628.883301 111.117142 101997.585938 116.034477 142609.109375 117.065987 7575.45166 119.052307 8017.085938 121.101433 7128.413086 125.132584 18825.175781 128.034271 14213.289062 128.061676 6668.318848 128.070663 66783.929688 133.039948 10127.779297 133.06076 1509355.25 135.116241 5135.080566 142.086197 11749.742188 145.060822 81827.09375 149.556992 4237.174805 177.093872 6323.536621 180.175095 7032.725098 208.205811 964606.0625 210.221481 31848.494141 226.216522 58742.355469 236.200653 17642.15625 250.21701 13798.469727 254.211151 749453.5 267.242828 146987.734375 268.225189 7808.421875 272.257965 6072.143066 296.221008 16505.724609 313.151245 7857.70459 313.248138 1477954.75 313.276672 22939.257812 313.321808 7930.466797 END IONS BEGIN IONS TITLE=CCMSLIB00016348619 PEPMASS=314.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17(21)22)14-16(19)20/h11-12,15,18H,2-10,13-14H2,1H3,(H,19,20)(H,21,22) INCHIAUX=LAZMBJWTXVYJQL-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348619 SCANS=5592 55.05513 58409.496094 56.058331 3121.644775 56.186089 2055.654785 57.06818 3669.699707 57.070782 47892.550781 59.569012 2406.119873 64.732468 2039.757324 67.054863 3668.984863 69.070633 162622.21875 69.07386 2119.834473 69.074547 4049.212158 70.065872 4145.419922 70.073967 8348.513672 71.086243 13778.109375 74.020348 3946.31543 74.024361 46121.636719 81.070251 5500.321777 83.086121 194121.578125 83.09037 3343.702881 84.089447 11005.058594 85.10173 14835.208008 86.024147 5426.889648 86.096962 7976.900391 87.050453 3137.806885 87.055847 105190.648438 87.060127 1707.142456 88.034607 5550.52832 88.039871 105580.34375 88.053268 5722.21875 88.059067 22180.658203 88.214363 2610.87085 91.587021 2833.019043 92.552399 15739.244141 94.041527 2891.072021 97.101601 208954.703125 97.106758 2615.198242 98.104721 18736.185547 100.039482 13048.540039 100.112152 3502.595459 102.055153 8756.060547 109.101189 3595.866699 111.117111 84838.875 111.305038 2507.81665 112.120407 7221.891602 112.874947 2698.01416 114.054916 3010.895752 116.02224 2957.96582 116.034447 114606.15625 116.070702 10171.258789 117.037773 6733.805176 118.050041 6867.714355 125.132652 18107.21875 128.034348 53687.976562 128.070663 27095.763672 133.06076 283387.65625 133.071594 2599.162109 134.044769 309711.0625 134.064667 88806.875 142.086166 6903.29248 145.060303 4447.432129 146.044693 83730.90625 146.063126 2817.717773 178.66301 2531.110107 208.18634 2840.62915 208.205902 74036.117188 209.209244 55891.324219 210.222092 3711.12793 226.215973 4940.48584 250.253555 4984.257324 254.211212 84784.617188 254.231964 1699.525635 255.214539 51789.261719 255.239471 4802.412109 256.225525 3297.903809 268.22464 39047.179688 268.29953 166799.71875 268.329407 4757.132324 274.232788 8187.989746 286.255859 7537.035156 296.221924 8953.241211 296.258148 18052.082031 296.28894 3520.18335 314.227997 437672.375 314.30545 129842.1875 314.335632 5201.370117 315.26181 5411.105957 END IONS BEGIN IONS TITLE=CCMSLIB00016348620 PEPMASS=328.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16(18(22)23)13-14-17(20)21/h11-12,16,19H,2-10,13-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=MZOMMQGMGSLIPR-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348620 SCANS=5593 54.078529 2253.590576 55.042782 2921.732178 55.05513 32983.726562 57.070789 24494.267578 66.700821 3009.947754 68.050339 3462.606201 69.070663 106109.328125 69.073486 1958.245361 69.074471 2770.912842 70.065918 42832.535156 70.074028 2780.130859 71.08638 7443.831543 82.069389 4763.487305 83.086128 123464.203125 83.091087 6602.005859 84.044937 75261.953125 84.081337 40743.511719 85.048424 4363.590332 85.101723 8495.238281 92.550301 3966.721924 97.096542 1743.98938 97.101593 122969.445312 100.076073 221452.421875 100.083008 2614.624023 101.071259 3153.373779 102.055351 60730.207031 111.117058 47079.398438 114.055161 48850.90625 116.070808 112819.953125 124.856003 2805.189941 125.132713 11372.907227 128.034271 3540.794189 128.051041 13610.481445 128.055054 12561.62207 128.070633 2063851.25 128.090286 13406.858398 130.049866 206793.859375 131.053635 19785.912109 142.049881 29308.369141 143.053787 3002.168701 147.075851 15285.915039 148.060287 210291.328125 148.072266 6309.933105 148.079361 7681.463379 157.665833 2922.816162 160.059845 25827.929688 198.74527 3014.390625 250.25264 144750.765625 265.234528 3828.707031 268.263489 6354.058105 282.24292 20889.269531 282.280457 23862.119141 296.258026 1014237.9375 310.237701 3860.775391 311.241028 10517.422852 311.276398 3070.233154 328.248108 311691.96875 328.283875 2249818.0 328.36557 14306.698242 END IONS BEGIN IONS TITLE=CCMSLIB00016348621 PEPMASS=327.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16(18(22)23)13-14-17(19)21/h11-12,16,20H,2-10,13-15H2,1H3,(H2,19,21)(H,22,23) INCHIAUX=AWHMXZAXUFXZOZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348621 SCANS=5594 55.055119 88457.171875 57.070801 59768.496094 63.310131 5668.077637 65.276497 5787.74707 68.050056 12917.416016 69.070633 239433.859375 69.073387 4329.755859 71.086304 25415.445312 75.468384 6593.77002 81.070267 7310.649902 81.81443 6846.794434 83.081284 13969.266602 83.086151 254409.3125 84.044983 694470.875 85.029083 16505.199219 85.101723 22303.353516 86.306137 7282.556641 92.551117 25921.935547 95.086121 8025.013672 97.101593 276249.3125 97.106743 4046.089844 98.060493 25805.023438 101.064934 13585.410156 101.071327 187765.59375 102.055328 59302.703125 111.117188 95553.453125 114.043007 10304.029297 114.055183 437036.25 123.551117 7032.406738 125.132507 15843.615234 130.029587 29253.994141 130.049896 4416894.5 130.08252 6391.15625 130.087173 11962.318359 142.049835 847185.0625 147.067047 11847.646484 147.076294 929161.3125 148.060989 13704.407227 159.076157 32538.845703 160.060379 11286.632812 170.081116 6508.288574 198.221436 64570.9375 200.619934 7634.666016 200.793289 7127.138672 202.543884 7950.51123 236.236969 10029.170898 264.231812 271603.0 264.261108 9061.918945 281.235107 4284.442871 281.25824 299742.15625 310.237244 608396.1875 327.263733 2597983.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348622 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCC(=O)O INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18/h11-12,16H,2-10,13-14H2,1H3,(H,17,18) INCHIAUX=ADKIVIGBLVRHMX-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348622 SCANS=5595 55.05267 2996.232422 55.055069 42402.648438 57.070728 31385.134766 58.065811 5633.930664 60.04501 9571.150391 61.339951 1996.904907 67.054932 2701.70874 67.088387 1893.552124 69.066811 3299.907959 69.070633 140680.625 69.074547 4104.421387 71.086258 9734.369141 74.060791 2933.217773 76.03997 149728.609375 76.046318 3109.746094 81.070412 4221.66748 83.086098 165274.25 83.093277 3356.81958 84.081139 4050.806152 85.101822 10752.407227 88.03463 4275.505371 88.039833 62243.863281 88.045197 3722.850342 92.547203 4037.119141 92.553589 11677.198242 97.101593 184580.4375 97.10717 2431.25708 98.096428 2548.776367 100.495682 2303.524414 104.448624 2104.39917 111.109283 2583.600098 111.117073 83334.234375 121.06501 5017.412598 125.132423 17927.365234 199.204544 3054.039307 202.345688 2274.458252 210.221161 26525.464844 224.236679 7704.256836 228.156998 2465.602783 256.170258 3628.570557 256.226624 304360.875 256.262756 25706.460938 256.299194 39581.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016348623 PEPMASS=355.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H38N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-16-18(23)22-19(17(2)3)20(24)25/h13-14,17,19,21H,4-12,15-16H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=GTUWSJRCCQYLGT-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348623 SCANS=5596 54.71394 2141.512695 55.055161 18671.453125 56.05048 2962.065918 57.07098 9819.025391 67.055321 4817.132324 69.070633 45583.640625 69.073936 3239.272949 70.066032 10850.711914 71.086472 3327.980957 72.081497 53562.714844 72.085121 3322.091309 81.070572 4849.280273 83.086067 50093.84375 84.081444 34525.519531 92.551117 18280.613281 95.086243 7132.958008 97.101501 47139.167969 98.097076 5980.936035 109.101593 3605.484863 111.116867 18300.859375 113.107887 8208.291992 114.102966 3448.666016 116.07132 3363.706055 118.086411 140587.3125 118.095009 4485.169922 125.133369 3423.387695 129.092117 5393.986816 129.094086 3934.183105 129.102264 312320.375 130.086502 19043.269531 130.095428 3076.630371 132.08139 3187.103516 141.102203 49166.269531 144.080673 40138.886719 157.09697 44540.820312 158.060349 6192.083008 158.092453 5020.781738 168.174881 3375.569824 169.097092 2988.448975 172.098724 3711.467285 173.10704 7022.239258 175.107574 274824.75 187.107452 52770.175781 210.221405 1058286.25 210.26297 7772.393555 212.237839 4560.613281 252.26825 6023.955078 296.256866 6892.692383 309.288849 11923.573242 355.295807 633395.5625 355.382324 2430.909668 355.405426 3328.975342 END IONS BEGIN IONS TITLE=CCMSLIB00016348624 PEPMASS=336.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C19H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18(19(23)24)14-17-15-20-16-22-17/h11-12,15-16,18,21H,2-10,13-14H2,1H3,(H,20,22)(H,23,24) INCHIAUX=PFWOBZXGCBLCFO-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348624 SCANS=5597 51.401489 1988.650879 55.055168 22511.363281 56.05027 2238.690918 57.070679 11834.05957 63.41489 2381.260498 69.070679 52514.867188 71.086517 4322.51416 72.563454 3099.616699 81.045807 5387.602051 82.054008 3914.930664 83.060966 116102.742188 83.065498 1912.554932 83.081322 4042.420898 83.086121 64134.65625 84.064171 5226.323242 84.081306 21452.134766 85.101883 3518.384277 90.223122 2463.914551 91.069397 2577.679199 92.55146 14322.274414 93.045197 5417.196289 95.060791 79459.828125 97.101608 49644.097656 107.060677 3720.825684 110.071564 750228.4375 111.117363 16434.337891 112.087173 32615.638672 117.228607 2574.037354 119.061378 2731.074219 122.071274 7969.275391 124.087044 112724.84375 124.094101 2306.68457 128.070892 4172.222168 132.084335 4065.15918 134.079712 11245.526367 138.065536 4807.878418 139.049622 3853.364502 155.068726 4751.507324 156.076675 664958.75 164.118591 13057.352539 168.076538 7997.622559 175.119171 3161.237305 178.311905 2835.432373 186.352173 3252.953125 195.649261 3013.179688 196.205887 11517.586914 197.191772 2856.546143 198.221451 8795.990234 208.205765 66746.242188 210.221268 78318.609375 225.240204 3185.412598 247.218536 3408.552979 254.211319 13059.594727 261.232269 76368.226562 273.230865 13951.195312 275.24649 4340.294922 290.19162 9943.0 290.258636 1488014.0 292.274323 226269.875 306.366516 3142.335449 307.117126 3223.134033 318.253082 7238.320801 336.17807 14487.129883 336.264008 1951985.125 336.34729 11012.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016348625 PEPMASS=312.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-18(19(21)22)17(3)5-2/h14-15,17-18,20H,4-13,16H2,1-3H3,(H,21,22)/t17-,18-/m0/s1 INCHIAUX=RHSDPDQSCDBKNW-ROUUACIJSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348625 SCANS=5598 53.039459 4802.291016 55.055141 167545.0 55.057831 7871.812988 56.987202 3780.014404 57.068089 8173.35791 57.070759 123758.179688 57.704609 4047.966797 57.954769 4111.224121 58.688091 4551.360352 67.055054 9933.037109 69.070648 523345.3125 71.086166 33824.277344 74.096977 4270.910645 76.127487 4253.574219 78.071564 4983.390625 81.07019 11316.237305 83.086143 552408.625 85.101913 34453.089844 86.097023 1250568.0 88.039864 20875.556641 92.552673 17571.728516 95.0858 7712.984863 97.101631 575998.625 98.096809 49746.898438 100.112534 11013.499023 101.309311 4492.089844 111.109306 8650.860352 111.117149 229248.734375 111.125183 6942.711914 113.071243 13855.087891 114.074463 6388.698242 116.107147 59060.164062 122.171722 4463.807129 125.132446 50769.625 130.086411 23051.197266 132.094025 16553.960938 132.101898 1442924.875 144.093353 2930.344238 144.101883 161290.984375 198.221573 4892.677734 203.027008 4407.978027 221.475098 4551.434082 257.751678 4742.49707 266.283936 617774.375 284.293091 5688.758301 302.670746 4893.40918 312.214722 16229.810547 312.228058 6722.257324 312.289398 2229661.0 312.352173 10851.571289 312.364288 20811.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016348626 PEPMASS=329.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-18(19(21)22)17(3)5-2/h14-15,17-18,20H,4-13,16H2,1-3H3,(H,21,22)/t17-,18-/m0/s1 INCHIAUX=RHSDPDQSCDBKNW-ROUUACIJSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348626 SCANS=5599 54.512581 18352.683594 55.055111 38486.121094 56.0583 20185.84375 57.07074 57872.40625 58.07415 25468.658203 61.980049 18368.394531 68.050529 22833.974609 69.070618 223606.4375 70.065941 236413.0 70.073936 63009.476562 71.069199 66152.4375 82.320229 33097.816406 83.081757 34673.222656 83.086121 231226.65625 84.045082 154958.59375 84.08136 496315.28125 84.089493 84112.953125 85.084702 68154.5 85.101768 35282.417969 85.405273 19756.703125 86.244987 20565.199219 88.032204 20923.941406 92.548698 63613.515625 92.554993 61711.242188 97.10154 191905.453125 98.060387 174429.640625 98.104897 71035.851562 100.069351 46946.085938 100.076088 1189686.25 101.073082 43907.460938 101.079323 423740.40625 111.117172 78268.375 112.120377 37920.832031 114.055367 126462.25 115.058441 49387.550781 116.070793 638818.5625 117.074257 197833.0625 128.070648 10964045.0 128.090317 73969.90625 129.074142 5105892.5 130.049911 1218196.375 130.086258 186390.234375 176.645493 20161.554688 200.237122 44743.089844 250.252853 122067.125 251.256027 919800.8125 251.282547 41589.554688 266.247742 486119.25 266.283905 311111.03125 269.266418 47261.183594 270.240845 23448.177734 283.277374 398006.21875 296.257996 436471.40625 297.261353 7747779.0 311.306488 95557.828125 312.252625 1181021.625 312.28949 732855.625 329.204773 110766.515625 329.286804 22293760.0 329.370483 134763.109375 331.909271 24676.607422 334.911438 21139.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016348627 PEPMASS=327.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-tridecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CCCCN)C(=O)O INCHI=InChI=1S/C19H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-21-18(19(22)23)15-12-13-16-20/h11,14,18,21H,2-10,12-13,15-17,20H2,1H3,(H,22,23) INCHIAUX=SGLROSLPWQRLTN-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348627 SCANS=5600 55.05262 5007.971191 55.055149 64798.96875 55.14489 2583.895508 56.05043 3565.668945 57.070782 36561.453125 58.349701 2339.560547 59.01746 2631.072021 66.80954 2396.456787 67.055092 4594.950195 67.450783 2600.052246 69.064987 3329.903809 69.070641 167818.390625 69.074478 4154.726074 70.065903 11183.821289 71.086243 15993.095703 81.070107 2596.437256 81.823593 3635.084717 82.06562 7351.234863 83.086143 196006.4375 84.04496 5676.214355 84.070953 5986.038574 84.081383 863364.5625 85.065491 5011.710449 85.101784 11244.118164 86.097054 7011.486328 92.548889 5727.730469 92.554733 6518.768066 94.003777 3010.280273 95.049767 3976.730957 95.08606 3364.811279 97.101601 194092.1875 98.096687 11033.75293 99.092102 3479.63916 101.107597 8547.662109 102.091858 9164.464844 106.324501 2667.227295 111.092438 3347.92627 111.117142 77007.21875 112.075928 23019.21875 114.091454 8811.670898 115.086838 10446.358398 116.070633 5542.245117 122.574944 2563.181641 123.418129 3029.138184 125.132797 11892.394531 125.509644 2593.699951 127.050407 4332.05957 127.086746 21166.695312 128.070663 57882.117188 129.102158 84750.367188 130.049927 28231.435547 130.059311 3397.981689 130.086258 1184966.625 141.101746 4816.750488 142.086197 108077.359375 147.076599 6940.275879 147.100464 5197.654297 147.112671 218636.15625 147.124878 4680.748535 159.112656 4030.199463 165.392487 2860.155518 166.951965 3366.167236 195.174789 3375.443848 198.22139 68883.085938 250.253494 4315.57666 264.239502 6503.599609 264.268341 171579.40625 266.284363 4245.242676 268.262177 3341.077148 281.295563 15149.894531 282.278625 29779.910156 291.279358 9010.905273 295.273926 8246.179688 297.288361 6917.79541 309.289459 93788.007812 310.273468 669170.75 327.269592 36710.402344 327.300018 1567880.625 327.379852 8268.202148 327.768982 5249.17041 END IONS BEGIN IONS TITLE=CCMSLIB00016348628 PEPMASS=327.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-tridecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCCC(N)C(=O)O INCHI=InChI=1S/C19H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-17-14-12-15-18(20)19(22)23/h11,13,18,21H,2-10,12,14-17,20H2,1H3,(H,22,23) INCHIAUX=ALTHRQFLMFJTDM-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348628 SCANS=5601 55.05262 5007.971191 55.055149 64798.96875 55.14489 2583.895508 56.05043 3565.668945 57.070782 36561.453125 58.349701 2339.560547 59.01746 2631.072021 66.80954 2396.456787 67.055092 4594.950195 67.450783 2600.052246 69.064987 3329.903809 69.070641 167818.390625 69.074478 4154.726074 70.065903 11183.821289 71.086243 15993.095703 81.070107 2596.437256 81.823593 3635.084717 82.06562 7351.234863 83.086143 196006.4375 84.04496 5676.214355 84.070953 5986.038574 84.081383 863364.5625 85.065491 5011.710449 85.101784 11244.118164 86.097054 7011.486328 92.548889 5727.730469 92.554733 6518.768066 94.003777 3010.280273 95.049767 3976.730957 95.08606 3364.811279 97.101601 194092.1875 98.096687 11033.75293 99.092102 3479.63916 101.107597 8547.662109 102.091858 9164.464844 106.324501 2667.227295 111.092438 3347.92627 111.117142 77007.21875 112.075928 23019.21875 114.091454 8811.670898 115.086838 10446.358398 116.070633 5542.245117 122.574944 2563.181641 123.418129 3029.138184 125.132797 11892.394531 125.509644 2593.699951 127.050407 4332.05957 127.086746 21166.695312 128.070663 57882.117188 129.102158 84750.367188 130.049927 28231.435547 130.059311 3397.981689 130.086258 1184966.625 141.101746 4816.750488 142.086197 108077.359375 147.076599 6940.275879 147.100464 5197.654297 147.112671 218636.15625 147.124878 4680.748535 159.112656 4030.199463 165.392487 2860.155518 166.951965 3366.167236 195.174789 3375.443848 198.22139 68883.085938 250.253494 4315.57666 264.239502 6503.599609 264.268341 171579.40625 266.284363 4245.242676 268.262177 3341.077148 281.295563 15149.894531 282.278625 29779.910156 291.279358 9010.905273 295.273926 8246.179688 297.288361 6917.79541 309.289459 93788.007812 310.273468 669170.75 327.269592 36710.402344 327.300018 1567880.625 327.379852 8268.202148 327.768982 5249.17041 END IONS BEGIN IONS TITLE=CCMSLIB00016348629 PEPMASS=330.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18(20)21)14-16-22-2/h12-13,17,19H,3-11,14-16H2,1-2H3,(H,20,21)/t17-/m0/s1 INCHIAUX=BSAGPJJJPCFNBG-KRWDZBQOSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348629 SCANS=5602 55.05267 8404.701172 55.055119 100366.992188 56.050228 22509.306641 57.07077 89375.09375 65.214684 6522.38623 67.054893 9930.665039 69.070648 308499.875 69.074501 11661.601562 70.065872 19130.925781 70.073898 8404.991211 71.069313 8398.454102 71.086227 42422.457031 72.077789 13367.394531 72.081543 169191.09375 72.978142 6234.431641 74.023819 5640.07959 74.592751 8160.652344 75.156914 6863.415039 77.616539 6338.926758 81.070557 13160.460938 82.065437 9755.819336 82.573303 10040.521484 83.086143 409054.0 84.04493 20646.433594 84.081383 790272.6875 85.10173 36056.261719 86.060593 13262.103516 86.091698 10428.84668 86.097 290188.4375 86.101158 4494.522949 88.039848 162189.625 90.037903 10974.5625 92.549263 14132.529297 92.554779 15914.731445 95.08622 17299.798828 97.101624 368871.34375 98.060509 18373.171875 98.096901 98429.0625 100.076111 65934.351562 100.112427 53637.882812 101.079559 22252.916016 102.037643 130900.734375 102.055344 48462.691406 102.091713 971654.9375 104.053223 95381.125 104.070923 9310.966797 109.101479 8333.042969 109.558243 8605.384766 111.117088 140429.625 114.055611 17148.939453 116.070999 43089.105469 116.107162 101124.28125 117.074097 17272.626953 118.032341 27623.695312 118.086433 254651.421875 120.011963 10324.251953 125.132507 41418.898438 126.12764 15656.033203 128.070648 451972.375 128.080521 14768.951172 129.074112 360150.4375 130.032333 51996.5 130.049942 112004.546875 130.076019 175735.265625 130.086227 3462519.0 131.053482 27319.142578 132.065643 100977.484375 132.101807 67001.882812 133.021408 12191.611328 133.031723 333814.96875 133.318848 7520.113281 134.026779 11925.492188 144.101822 330375.6875 150.058273 232075.65625 150.070801 8746.814453 162.058304 47762.40625 198.221573 28905.333984 199.205765 19752.193359 208.206085 25412.013672 236.200974 11360.754883 236.236588 59181.257812 240.264664 8630.167969 250.252914 13606.764648 251.255661 9341.979492 252.227264 17370.005859 252.23381 5674.145996 252.268265 984762.125 254.210953 128457.914062 256.227661 49181.925781 266.24942 21028.566406 266.283844 158507.875 267.249878 41139.375 270.223236 70768.421875 270.277679 10218.311523 282.242584 21677.960938 284.240845 90370.914062 284.263 33683.863281 284.294067 314032.6875 286.233887 28950.324219 296.25705 43341.175781 297.263153 37275.472656 298.23642 28677.652344 298.27298 1981519.125 312.254791 26184.203125 312.288605 155423.859375 313.256561 103149.5 313.290436 10792.731445 330.166626 7788.575195 330.251129 645035.25 330.298859 5554233.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348630 PEPMASS=330.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18(20)21)14-16-22-2/h12-13,17,19H,3-11,14-16H2,1-2H3,(H,20,21)/t17-/m0/s1 INCHIAUX=BSAGPJJJPCFNBG-KRWDZBQOSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348630 SCANS=5603 55.055199 120480.757812 56.05024 50006.628906 56.198929 12648.408203 57.07074 96714.953125 60.768929 13884.02832 63.6315 12493.392578 67.055 17314.583984 69.067268 17969.091797 69.070663 349849.8125 70.065727 21914.417969 71.069328 13604.652344 71.086182 46657.253906 72.077713 28269.484375 72.08149 310997.375 78.199608 16578.238281 82.065628 15163.691406 83.081398 21846.375 83.086166 483177.53125 83.091057 34186.1875 84.045227 16353.351562 84.081383 1244865.0 85.101753 54585.019531 86.097054 361418.3125 90.037804 145571.0 92.550827 71497.507812 92.826202 14494.246094 97.101646 566611.875 98.060478 28219.101562 100.076118 78430.9375 101.079536 41819.449219 102.037598 1270980.5 102.042809 19957.597656 102.044678 19109.210938 102.091743 1618530.25 104.053253 118724.78125 111.117119 239989.609375 116.071159 35310.003906 118.032448 206733.078125 118.086433 521094.0625 125.132797 67812.921875 126.127663 18658.378906 128.070724 602129.3125 129.065506 26723.660156 129.074142 438702.53125 130.032166 700962.375 130.049026 140098.796875 130.07692 218848.671875 130.086258 6475636.5 131.053192 37561.183594 133.032028 63916.570312 133.099762 16138.59668 145.949768 14022.982422 150.058487 79609.445312 252.268311 1672391.75 253.198013 35120.253906 259.558929 17303.300781 267.250671 57572.136719 270.22467 506071.78125 284.258636 105279.632812 284.294647 313859.25 296.258759 29990.3125 297.262268 62743.519531 298.2229 780947.1875 298.273285 3861125.5 312.254395 28013.421875 313.256714 144853.84375 313.292267 48953.894531 329.676971 17774.423828 330.248779 645842.1875 330.299103 9296332.0 330.382629 41753.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016348631 PEPMASS=330.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18(20)21)14-16-22-2/h12-13,17,19H,3-11,14-16H2,1-2H3,(H,20,21)/t17-/m0/s1 INCHIAUX=BSAGPJJJPCFNBG-KRWDZBQOSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348631 SCANS=5604 55.055099 119154.734375 56.05024 41251.523438 57.070808 80258.929688 67.055107 15892.000977 69.070641 228638.359375 70.065697 15896.917969 71.086166 62655.441406 72.081543 194229.359375 83.081383 19102.294922 83.086121 344956.40625 84.044907 127437.765625 84.081367 1208249.5 84.085487 14829.28125 84.744438 13873.947266 85.084641 127168.804688 85.10183 32317.054688 86.092361 21666.726562 86.097038 218740.71875 90.037666 111726.0625 92.551048 68745.023438 97.101624 315894.03125 98.060432 154698.671875 99.063957 22197.490234 100.07605 29702.550781 101.079407 22520.833984 102.037582 942034.4375 102.043114 13805.760742 102.044746 22785.835938 102.055344 54085.753906 102.091698 908029.75 102.098618 22207.763672 102.101723 18736.169922 104.053108 65718.828125 111.116882 126761.632812 111.995857 15531.766602 116.07048 32303.832031 116.800041 12629.664062 118.032318 104706.164062 118.086517 196462.65625 124.12355 15025.834961 125.132568 32350.701172 125.142357 14261.422852 128.070572 100630.203125 129.074127 95028.960938 130.032349 277046.78125 130.049866 525157.125 130.078323 66299.421875 130.086227 2911300.25 131.053574 69145.421875 131.089783 165661.515625 133.031769 67274.976562 137.329376 14176.515625 148.060715 22052.640625 150.058273 56627.953125 172.336319 15994.912109 198.221588 16498.851562 200.237686 58451.683594 201.240997 63533.308594 204.70575 12543.525391 212.302505 14808.228516 238.252106 28182.482422 252.268158 936217.375 266.247559 154678.59375 266.282318 29504.095703 267.25174 103699.96875 267.287476 451681.375 270.224304 269584.34375 272.768951 15312.685547 284.257751 710620.125 284.293518 105204.148438 285.296844 172262.375 294.297485 19578.384766 297.260651 20201.638672 298.222137 258353.6875 298.273407 1026467.9375 302.253021 17999.570312 312.253876 139673.34375 312.30896 102650.835938 313.256165 229826.3125 313.292908 1034682.75 330.262329 1416798.0 330.299316 1242460.0 330.319519 833738.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348632 PEPMASS=313.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCC(N)C(=O)O INCHI=InChI=1S/C18H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17(19)18(21)22/h11-12,17,20H,2-10,13-16,19H2,1H3,(H,21,22) INCHIAUX=VJJLPQNSIWMXGZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348632 SCANS=5605 55.055149 64637.671875 57.070808 39764.867188 61.435211 5469.55957 61.654629 4920.071777 62.109241 5325.013184 69.067017 4633.202148 69.070618 173020.84375 70.06588 951428.0 71.086327 14826.152344 72.081467 10745.057617 73.00827 5472.896484 73.76001 5111.874023 74.357941 5770.428223 78.31974 7571.443359 83.082191 4688.048828 83.086121 227509.078125 84.081497 8204.522461 85.101578 17366.287109 87.055931 10030.271484 89.748901 5991.194824 92.547867 10804.650391 92.554176 21865.671875 97.076469 15533.446289 97.101601 249548.25 99.091927 15318.329102 111.117027 88186.273438 114.055161 91546.203125 114.102852 66157.203125 115.086807 479279.3125 116.070824 2613718.25 125.13266 28760.792969 127.086708 39018.605469 128.070633 158366.109375 133.060913 44815.003906 133.097183 41972.417969 168.174744 11945.091797 198.221634 213613.671875 208.206177 16211.400391 210.222946 8110.175293 225.855148 6911.767578 250.252441 167849.0 254.210846 19800.376953 254.283783 189788.78125 267.285217 7985.69873 268.263367 20737.716797 295.274048 571478.625 296.257965 1438076.25 296.294495 10145.756836 313.284485 2452329.25 313.327606 74753.515625 313.340088 40467.5625 313.362335 16619.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016348633 PEPMASS=313.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CCCN)C(=O)O INCHI=InChI=1S/C18H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-17(18(21)22)14-13-15-19/h11-12,17,20H,2-10,13-16,19H2,1H3,(H,21,22) INCHIAUX=PWZJEBQFRPPZRA-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348633 SCANS=5606 55.055149 64637.671875 57.070808 39764.867188 61.435211 5469.55957 61.654629 4920.071777 62.109241 5325.013184 69.067017 4633.202148 69.070618 173020.84375 70.06588 951428.0 71.086327 14826.152344 72.081467 10745.057617 73.00827 5472.896484 73.76001 5111.874023 74.357941 5770.428223 78.31974 7571.443359 83.082191 4688.048828 83.086121 227509.078125 84.081497 8204.522461 85.101578 17366.287109 87.055931 10030.271484 89.748901 5991.194824 92.547867 10804.650391 92.554176 21865.671875 97.076469 15533.446289 97.101601 249548.25 99.091927 15318.329102 111.117027 88186.273438 114.055161 91546.203125 114.102852 66157.203125 115.086807 479279.3125 116.070824 2613718.25 125.13266 28760.792969 127.086708 39018.605469 128.070633 158366.109375 133.060913 44815.003906 133.097183 41972.417969 168.174744 11945.091797 198.221634 213613.671875 208.206177 16211.400391 210.222946 8110.175293 225.855148 6911.767578 250.252441 167849.0 254.210846 19800.376953 254.283783 189788.78125 267.285217 7985.69873 268.263367 20737.716797 295.274048 571478.625 296.257965 1438076.25 296.294495 10145.756836 313.284485 2452329.25 313.327606 74753.515625 313.340088 40467.5625 313.362335 16619.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016348634 PEPMASS=346.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H35NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22(24)25)19-20-16-13-12-14-17-20/h11-17,21,23H,2-10,18-19H2,1H3,(H,24,25) INCHIAUX=QHDVVHWCTKNSOM-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348634 SCANS=5607 51.18948 2277.527588 55.055111 61211.675781 57.070801 33272.367188 69.067123 2803.463135 69.070633 151105.46875 70.066162 5172.095215 71.086273 13287.767578 81.070328 3947.737305 83.08609 181449.46875 84.045357 7431.816895 84.089569 4089.727783 85.10186 13373.893555 86.024559 8364.53418 86.097481 5308.852051 87.056084 6136.174805 88.03978 22927.808594 88.076523 8261.948242 89.043747 3004.000732 91.055031 4554.527832 92.549072 12253.199219 92.555344 7384.306641 93.241707 2735.872803 95.08625 3969.017578 97.101578 176613.15625 98.096893 11919.119141 98.105049 4906.970703 99.055763 4623.210938 99.100166 6659.93457 99.825287 2889.523926 100.039543 14138.492188 100.076027 15897.789062 100.11219 2999.963623 101.071457 3059.944336 101.11602 2643.085693 102.055267 92466.679688 102.091949 7653.570801 103.054779 8957.285156 105.070557 8013.92334 107.049797 6695.683594 111.117104 63808.679688 111.124283 4475.068359 115.086731 2677.710693 116.034599 6944.45752 116.070938 20205.759766 116.107407 11123.595703 117.065697 5769.103516 117.110619 7444.636719 118.049667 7025.079102 118.064827 2840.010498 118.086517 8201.833008 120.073837 9689.106445 120.080887 651314.0 125.132698 16707.566406 127.086861 2834.157471 128.034271 72894.578125 128.043106 1733.460693 128.070801 16921.0625 130.086594 4880.550293 130.135895 2717.206299 131.049057 31449.521484 132.065811 3392.099121 132.070557 4607.11084 132.080704 125382.234375 133.031845 19747.398438 133.060547 15773.53418 134.044861 22802.144531 134.064209 6380.224121 134.081131 25337.923828 134.096542 25733.150391 134.106018 4741.304199 144.101807 31979.224609 145.060593 65982.570312 145.105423 25809.134766 146.026779 10440.430664 146.044662 124510.070312 146.064423 15833.260742 146.081009 441354.1875 146.104919 13706.788086 149.059341 30695.054688 150.091125 6579.077148 155.064804 3124.434814 162.057968 4516.679688 164.070328 6416.308105 166.08606 535027.3125 166.09758 9309.244141 174.127197 5232.25293 178.086075 58008.90625 185.189148 9316.364258 198.220947 4704.309082 199.204315 12045.510742 200.208527 21961.28125 208.205948 17095.035156 209.208603 23108.056641 214.251678 4806.47998 224.236115 6422.185547 226.215439 3328.916504 252.266937 4067.641113 254.211502 28094.931641 255.21489 37606.011719 266.281128 8675.030273 268.223114 6668.77002 268.28891 16939.34375 270.241913 17222.240234 270.264954 3927.07959 283.239685 3842.788086 296.215881 4425.960938 296.254425 7254.974609 297.224915 4719.344727 297.256958 3185.082031 300.26825 181502.71875 300.30188 6006.055664 300.316406 5675.125977 313.245819 3683.559326 313.29068 3780.9021 314.228729 73117.835938 314.262573 40111.339844 314.296112 9945.948242 320.81012 3111.173584 328.28125 3450.144775 329.284027 3783.436523 346.26944 685294.4375 346.380219 9550.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016348635 PEPMASS=296.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-tridecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN1CCCC1C(=O)O INCHI=InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-14-17(19)18(20)21/h11-12,17H,2-10,13-16H2,1H3,(H,20,21) INCHIAUX=NGMOYPVNUSXTEA-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348635 SCANS=5608 55.0527 4073.529541 55.055149 53180.539062 56.767879 2609.439941 57.070721 33634.402344 63.775532 2915.523193 67.055138 5605.631836 68.050034 6863.411133 69.070618 147343.625 69.073463 3048.296875 69.074463 4045.76001 70.065849 203003.1875 71.08625 11948.708008 73.272873 2880.162842 74.06356 5873.910645 83.086113 183819.75 84.081146 4144.756348 85.101784 11299.383789 92.549492 21865.730469 92.555946 7508.173828 97.10157 149679.109375 97.10788 6632.437012 98.096848 22297.154297 100.07605 23592.742188 111.116982 45635.683594 114.055138 147430.0625 116.07077 626256.3125 125.132477 7379.585449 128.070618 227834.390625 128.080475 7872.245605 137.612015 3049.044678 142.229675 2896.981445 146.430313 3254.036133 250.252533 208830.046875 296.188293 16351.670898 296.257935 2474796.5 296.3284 16073.40918 END IONS BEGIN IONS TITLE=CCMSLIB00016348636 PEPMASS=296.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-tridecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN1CCCC1C(=O)O INCHI=InChI=1S/C18H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-14-17(19)18(20)21/h11-12,17H,2-10,13-16H2,1H3,(H,20,21) INCHIAUX=NGMOYPVNUSXTEA-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348636 SCANS=5609 53.039082 3646.344482 55.052639 4501.284668 55.055141 66056.132812 57.068409 4395.231445 57.07077 46097.085938 61.36359 3053.003418 68.050301 10853.574219 69.070663 174438.03125 69.073463 2636.364014 70.065903 238509.78125 71.086227 14392.518555 73.076538 3430.270508 74.063316 5560.943359 83.086143 232962.796875 84.081352 11267.605469 85.101723 10493.310547 89.027443 3164.868652 92.5513 18689.681641 97.101624 210396.734375 98.096802 43053.332031 99.947853 3358.124512 100.076103 43749.273438 100.546127 4089.185791 111.11705 51371.542969 114.055183 151427.640625 116.070824 713370.6875 125.132317 6594.564453 128.070633 355634.5625 160.808945 4817.096191 167.044724 4090.938232 175.767624 4181.660156 185.143799 3964.960205 233.403305 4928.550293 250.230347 10681.279297 250.252579 315631.71875 264.267883 6442.727539 296.170074 5223.585938 296.187897 18171.765625 296.258148 3199307.75 296.28479 68624.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016348637 PEPMASS=286.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CO)C(=O)O INCHI=InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(14-18)16(19)20/h11-12,15,17-18H,2-10,13-14H2,1H3,(H,19,20) INCHIAUX=IRBOYDQASYOBJJ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348637 SCANS=5610 50.6866 1817.544922 53.03957 2237.756836 55.055111 64724.300781 57.068111 3638.562988 57.07077 47740.273438 60.045231 112068.421875 60.048351 3693.783936 67.054909 4178.563477 69.070641 179498.203125 69.073868 3243.149902 69.074501 5688.083496 71.086304 14399.34668 72.045082 4196.293457 74.060577 3018.690186 81.070557 4201.682129 83.086128 198602.734375 83.090233 2681.175293 85.10186 16196.947266 86.097481 2784.265869 88.039864 50430.203125 90.055656 6373.244141 92.553459 7412.51416 97.0924 3457.303955 97.101624 217245.109375 97.110733 3081.306641 106.050194 567907.625 111.109306 3327.220459 111.117149 96715.554688 111.123672 1752.036865 111.125069 2958.070557 118.050072 49872.410156 125.1325 23921.666016 139.147537 2796.549805 184.277618 2241.511475 222.221802 2941.071289 238.25177 4337.319336 240.231476 23311.427734 240.267136 12160.199219 265.728363 5607.524414 268.228668 10895.317383 286.237274 422129.1875 286.272308 28094.673828 286.305359 7611.894043 END IONS BEGIN IONS TITLE=CCMSLIB00016348638 PEPMASS=300.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(C(=O)O)C(C)O INCHI=InChI=1S/C17H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-16(15(2)19)17(20)21/h12-13,15-16,18-19H,3-11,14H2,1-2H3,(H,20,21) INCHIAUX=JBYSATMEMIZBOW-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348638 SCANS=5611 50.504669 3526.502197 55.0527 8809.295898 55.055149 130866.421875 55.057819 7043.592773 56.050331 23834.628906 57.068199 8255.816406 57.070759 108351.054688 58.06572 4124.980957 62.79443 3623.016357 67.054863 3880.553223 68.836823 4091.13623 69.070633 398999.21875 69.073997 5688.964844 69.146759 4022.544189 70.065849 12253.290039 71.08625 34743.152344 72.08149 14849.407227 74.060753 211991.0 75.062111 3785.017334 75.783997 3855.439941 79.58374 4115.499512 81.070427 8695.146484 82.809029 3993.969727 83.086143 460654.78125 83.090233 6607.745117 84.04483 4780.906738 85.101768 42289.886719 86.060623 48837.824219 86.096703 6729.863281 87.073807 8217.182617 88.039742 25200.230469 92.551437 41446.464844 95.08606 10366.301758 97.101624 449039.875 97.110733 6436.224609 101.07122 42120.210938 102.048401 7968.665527 102.055328 268758.59375 104.070976 13266.878906 109.887337 4974.804199 111.109306 5245.210449 111.117119 177980.796875 112.087288 13801.238281 114.102852 7146.908203 116.070671 7502.916504 120.065666 849072.5 125.13237 30820.080078 132.065475 201824.5625 156.957565 5003.664062 184.156357 4804.678711 199.205139 27740.148438 221.100266 4259.834473 236.237762 21592.164062 238.251236 4682.353027 252.266708 5105.220703 254.225601 3640.040039 254.247894 102327.445312 254.284119 434664.1875 256.227478 18368.689453 259.247498 7357.145996 264.232635 9413.499023 272.238525 23919.048828 277.882843 4725.086426 282.242432 116676.546875 300.2164 7098.345215 300.253235 1651896.125 300.289154 356250.625 300.32547 15323.28125 319.81189 4901.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016348639 PEPMASS=385.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C24H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-25-23(24(27)28)18-20-19-26-22-16-13-12-15-21(20)22/h11-16,19,23,25-26H,2-10,17-18H2,1H3,(H,27,28) INCHIAUX=VPDGQLCLKGRWJB-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348639 SCANS=5612 52.161339 2909.011719 55.055119 18428.992188 57.070839 16511.757812 59.996941 2959.890381 67.054993 4771.478516 69.067284 4203.495605 69.070671 63192.28125 70.065727 13392.722656 71.086113 4386.589355 74.024361 11114.455078 79.553596 2851.729004 81.070427 6365.23584 82.065948 6381.000977 83.086113 75770.554688 85.10157 6853.919922 88.039871 22578.222656 92.550926 22902.027344 95.085968 11080.066406 97.101578 81272.328125 107.085693 4927.582031 109.101341 8817.30957 111.117203 37508.671875 115.055283 10411.200195 117.057709 13786.850586 118.065277 64023.46875 125.132713 7211.577148 128.070969 21794.416016 130.057343 3538.989258 130.065125 224921.765625 132.054474 5659.45752 132.060226 11567.789062 132.080765 2116757.5 132.09668 10404.149414 132.101425 14730.023438 135.116379 6479.346191 140.051285 3507.064209 142.064835 15450.40625 142.085205 3735.978271 143.072815 11214.597656 144.04393 4827.791016 144.080673 243388.109375 144.092453 5267.166992 146.059906 899835.5 156.080612 10628.977539 157.075638 10440.985352 158.059799 55221.539062 159.091705 37065.644531 160.075577 11544.536133 168.080643 23403.744141 170.059845 61875.183594 170.095322 5652.873535 171.091843 8105.304199 172.075775 4859.481934 173.070679 5505.339844 179.179016 4228.179199 180.173965 4834.446777 182.096436 8504.891602 185.071655 4815.096191 187.0867 32011.351562 188.035294 16905.324219 188.043304 13264.571289 188.070419 2418341.75 188.105408 16468.693359 196.11232 6985.922363 196.205246 5229.364746 197.049088 3660.323486 198.221436 52723.386719 200.070862 10703.365234 202.086761 25687.568359 205.096848 55768.335938 208.20578 810839.25 210.221603 34979.71875 217.097183 29254.539062 218.191757 3595.162598 226.216202 56790.707031 228.101532 11948.738281 236.200424 18655.611328 249.248474 3742.107666 254.211136 620000.6875 256.226349 13327.461914 283.608765 3870.003662 296.236511 8662.900391 308.236969 30169.451172 310.250488 5577.072754 312.268372 15489.246094 322.252716 22440.111328 326.247589 10900.073242 339.279022 91203.515625 350.246704 4459.608887 353.258392 10525.249023 357.289612 28658.292969 368.258026 256419.5 368.293945 4620.824707 385.284302 1206659.375 385.385895 9153.069336 387.427856 3745.208008 388.34436 4033.559082 END IONS BEGIN IONS TITLE=CCMSLIB00016348640 PEPMASS=298.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(C(=O)O)C(C)C INCHI=InChI=1S/C18H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)3)18(20)21/h13-14,16-17,19H,4-12,15H2,1-3H3,(H,20,21) INCHIAUX=HLYAQDXWQQRLBH-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348640 SCANS=5613 55.055092 171494.484375 57.06852 38834.878906 57.070839 141949.375 63.066132 61675.875 69.070679 473326.75 70.065933 619222.375 71.086258 119887.453125 72.081543 541092.75 74.566772 119304.171875 83.086212 588057.125 84.07637 45547.191406 84.081383 687847.5625 85.101707 74019.820312 90.037598 72833.664062 92.553146 148668.578125 97.096497 42899.03125 97.101662 520750.84375 98.096863 44612.320312 100.112511 45288.484375 102.037163 62484.917969 102.091423 50308.859375 111.116951 221149.671875 116.070847 426626.625 118.031937 86808.289062 118.078423 57155.84375 118.086433 918774.3125 125.132538 51068.652344 130.086548 161060.734375 152.769592 32722.291016 167.65538 33529.519531 252.268265 25840926.0 252.322723 172188.734375 270.225037 325232.78125 298.12442 55774.699219 298.20285 243326.609375 298.218567 604278.875 298.231018 93784.023438 298.273712 52695348.0 298.329285 350072.78125 298.34375 370781.3125 298.364441 122735.8125 298.404144 65699.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016348641 PEPMASS=298.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(C(=O)O)C(C)C INCHI=InChI=1S/C18H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)3)18(20)21/h13-14,16-17,19H,4-12,15H2,1-3H3,(H,20,21) INCHIAUX=HLYAQDXWQQRLBH-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch1_P1_D1.mzML:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348641 SCANS=5614 51.678398 28877.939453 55.055111 360039.78125 57.070759 235544.140625 59.001839 31033.111328 63.065788 28894.935547 69.066803 41953.195312 69.070602 1023277.625 70.06588 281645.78125 71.085983 108006.515625 72.081497 1543874.875 74.567642 41863.359375 77.440376 36674.128906 81.368652 32067.367188 83.08149 70533.257812 83.086128 1138899.75 84.081383 348697.46875 85.101639 140650.84375 92.549377 117377.585938 97.095627 80350.710938 97.101562 1251173.0 102.091652 66461.90625 111.117149 514081.15625 116.070702 253048.796875 118.086418 2962602.25 118.093674 46388.179688 125.132492 119473.734375 130.08609 187220.15625 147.247925 36574.808594 160.564743 38391.839844 161.948944 35550.988281 183.189133 37958.359375 194.389816 35188.03125 216.134491 34764.125 252.268143 11509885.0 289.633545 36398.765625 298.202942 169860.90625 298.21936 90957.984375 298.27356 24329664.0 298.342834 161081.421875 300.795258 52544.875 END IONS BEGIN IONS TITLE=CCMSLIB00016348642 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-9-6(8(12)13)4-3-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=KWCANUXOZAMZSS-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348642 SCANS=5615 50.395248 3763.577393 55.019001 6284.091309 56.050308 38009.371094 58.066002 143978.046875 59.922409 4084.236572 60.045189 16864.087891 60.081612 95628.992188 64.847214 4448.075195 66.81591 5001.128418 70.065903 14925.350586 72.081512 12541.506836 73.029099 14855.113281 74.06086 4600.473633 75.159523 4826.507324 75.679703 4378.280762 82.181602 4554.444336 84.044991 65029.472656 84.081367 398829.65625 85.089287 7344.086914 86.060593 5182.78125 86.091743 10174.446289 86.097023 190895.0625 88.039803 8139.956055 88.076241 370330.3125 92.549057 13464.790039 92.555206 9910.8125 94.065559 71026.789062 100.112442 23728.076172 101.115791 47673.949219 102.055267 62635.949219 102.086647 4665.546875 102.091728 153586.171875 103.03933 48093.992188 112.064621 6919.851562 112.075981 456968.28125 112.082253 6479.50293 115.131439 14347.508789 116.070793 109418.960938 116.107567 12788.59668 116.134789 27817.888672 117.110832 8727.795898 117.138077 7909.380859 118.123177 6355.62207 130.048828 8743.610352 130.065811 52113.992188 130.070328 35363.992188 130.086288 8722438.0 130.106476 58198.210938 130.129074 9719.635742 131.033844 1098415.0 134.081116 36618.332031 144.089813 9034.163086 144.101822 495672.09375 145.031754 10817.110352 145.049454 8957.936523 148.096695 596662.3125 172.096603 11084.056641 188.97438 5039.135254 190.07135 17095.210938 190.107208 1953030.625 190.120026 62763.128906 190.143448 34869.292969 190.19931 53897.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016348643 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-9-6(8(12)13)4-3-5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=KWCANUXOZAMZSS-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348643 SCANS=5616 55.01907 53443.71875 56.05048 19024.388672 56.971981 9731.858398 58.065929 10022.470703 61.602699 9548.160156 70.065979 17109.935547 72.08149 23270.3125 82.06575 17840.361328 84.081306 364305.5 84.086273 24561.632812 86.096939 44694.132812 86.241676 10846.015625 92.549232 12778.633789 98.060417 286582.5625 98.096863 230642.875 99.044441 72436.0625 100.112442 14133.692383 113.04335 11818.804688 116.071037 31288.804688 126.091377 4494093.0 126.110336 29930.740234 128.070557 134909.671875 130.086334 34844.332031 130.977188 16437.792969 142.602127 9921.688477 143.270233 13255.96582 143.703186 11178.18457 144.065704 158301.875 144.078064 71025.179688 144.082764 47995.375 144.101807 11022194.0 144.120102 76487.421875 144.125366 85461.734375 144.138672 16134.887695 144.940018 12841.861328 145.049423 105471.976562 154.085876 45936.011719 163.007675 12485.110352 172.096588 5455521.0 172.12738 44272.023438 190.050797 935457.5625 190.070679 66215.492188 190.107162 9506908.0 190.135269 69272.617188 190.142715 73760.1875 190.153152 26093.654297 190.198349 14170.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016348644 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C11H17NO2/c1-3-12-7-6-9-4-5-10(13)11(8-9)14-2/h4-5,8,12-13H,3,6-7H2,1-2H3 INCHIAUX=XVDDXXHEWNEUSA-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348644 SCANS=5617 58.065941 789741.625 65.039429 266130.5625 66.287781 161090.703125 70.385689 157457.046875 79.055107 308877.0 91.054703 8751949.0 92.548553 333233.625 92.554497 488792.375 95.049629 3802097.25 95.883553 179191.015625 100.639511 200401.984375 104.369911 184892.46875 107.049133 243223.796875 114.330551 197725.140625 119.049294 17823286.0 123.080437 1575137.625 136.051468 2586717.5 137.059586 2071608.5 139.075134 803705.75 149.62236 187350.640625 151.02121 278572.0625 151.035477 489541.21875 151.042572 817949.875 151.049911 2629513.75 151.055557 1925063.125 151.075211 370293088.0 151.095474 1981966.875 151.100677 2466652.5 151.107971 912481.875 151.122162 367674.84375 151.136261 277406.4375 176.143158 752130.125 178.149673 2889452.25 196.133011 44803844.0 196.161652 700400.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348645 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C11H17NO2/c1-3-12-7-6-9-4-5-10(13)11(8-9)14-2/h4-5,8,12-13H,3,6-7H2,1-2H3 INCHIAUX=XVDDXXHEWNEUSA-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348645 SCANS=5618 58.06583 1367469.125 60.0952 226548.453125 65.039627 455404.78125 79.055107 406072.28125 91.049088 703370.5 91.054718 12732886.0 91.059471 250319.796875 92.550079 450284.1875 92.554779 325561.1875 95.04966 7230555.0 107.049332 358153.5625 118.14209 331134.6875 119.049278 32276844.0 119.056068 459776.8125 123.080254 2032008.125 132.833755 289776.6875 136.05162 3723064.75 137.059677 3262426.75 139.074966 763069.9375 150.178604 408566.96875 151.028305 598281.375 151.035324 636093.8125 151.049622 3992823.0 151.055099 1549520.125 151.075241 583942144.0 151.09523 4451093.5 151.100372 4520299.0 151.107834 1661696.25 151.114594 774839.6875 151.129898 711090.8125 151.980164 509768.21875 169.160217 271114.5 196.133057 69921320.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348646 PEPMASS=223.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C11H14N2O3/c1-2-12-9-5-3-8(4-6-9)11(16)13-7-10(14)15/h3-6,12H,2,7H2,1H3,(H,13,16)(H,14,15) INCHIAUX=WOQQKCWASWGCHL-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348646 SCANS=5619 55.417339 1818.064697 64.656914 2097.982666 75.994179 2064.04126 83.866089 2098.087158 86.096947 16191.923828 91.054878 2150.314697 93.778229 2233.077148 94.065643 17798.642578 105.057732 2892.958984 116.347519 2456.641846 120.044617 22246.222656 120.080887 9533.875977 122.096458 7762.431641 129.759232 2023.966431 134.06015 11885.959961 134.096558 6376.064941 140.587845 2852.855957 148.022949 3056.259766 148.04364 5213.070801 148.050919 17574.867188 148.055786 10798.640625 148.0755 2405178.25 148.095062 16060.210938 148.100037 17449.976562 148.106842 5817.134277 148.121841 3724.038086 149.071106 3174.48584 150.067276 3163.406982 150.078369 7314.708984 154.585541 6034.789062 163.086182 3739.897705 164.094498 24477.058594 170.598618 6243.916504 176.106934 11851.4375 177.101837 8752.250977 186.611923 27486.775391 187.113586 3707.669678 193.132629 12503.863281 194.114044 2518.606445 195.076096 6119.529297 208.084366 6344.162109 223.107407 234989.609375 223.130585 1919.167114 223.155136 23426.3125 223.178085 17351.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016348647 PEPMASS=249.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C13H16N2O3/c1-2-14-12(13(17)18)5-8-7-15-11-4-3-9(16)6-10(8)11/h3-4,6-7,12,14-16H,2,5H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=DTGTZKAXTXCGAS-LBPRGKRZSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348647 SCANS=5620 51.015598 121873.796875 55.972389 41599.640625 56.050369 101422.695312 82.036293 53453.996094 92.548363 86109.382812 92.554398 122159.234375 102.055298 6152511.0 102.062363 133081.96875 103.055313 55196.085938 104.071182 46681.585938 115.054688 101045.101562 118.100258 46517.867188 120.080833 89618.789062 130.06485 58245.632812 131.049088 94364.382812 132.080582 183820.3125 133.052078 63163.679688 134.059891 1389021.125 134.070114 88683.140625 146.060165 202450.875 148.05101 185145.171875 148.056168 163057.875 148.0755 28819380.0 148.095291 119671.960938 148.100006 225317.421875 156.261444 49135.660156 158.05986 557460.375 159.067566 305276.84375 160.039291 169985.03125 160.065277 63780.039062 160.075485 3605384.5 162.054703 17473790.0 162.082672 126992.109375 170.30658 51198.050781 176.070084 107057.960938 186.054764 1455320.25 203.117737 1072063.25 204.025742 311392.1875 204.065308 55228972.0 219.628891 53775.164062 226.97757 54044.699219 249.123001 10896973.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348648 PEPMASS=271.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C13H16N2O3/c1-2-14-12(13(17)18)5-8-7-15-11-4-3-9(16)6-10(8)11/h3-4,6-7,12,14-16H,2,5H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=DTGTZKAXTXCGAS-LBPRGKRZSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348648 SCANS=5621 50.540798 10837.860352 51.403061 15808.751953 57.330502 12844.408203 67.775337 20178.291016 80.04763 82863.59375 80.807037 13693.277344 92.548668 30082.603516 92.554787 23712.314453 100.112373 91418.40625 101.115517 24119.646484 102.119003 24727.130859 112.431168 15559.30957 123.243362 14348.741211 124.036972 4914386.0 142.047668 22085.421875 169.193848 17571.960938 170.057175 25384.751953 175.980164 14445.84668 180.277298 14541.464844 198.037659 12242.619141 198.052338 667457.25 198.070953 24941.226562 199.092041 19257.859375 200.09285 70984.046875 225.099701 23774.132812 226.047089 796540.0625 253.094284 53068.664062 271.104889 5098505.5 271.184998 25851.314453 END IONS BEGIN IONS TITLE=CCMSLIB00016348649 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-2-9-7-5-3-4-6-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=IVQGWKKCFSUIBJ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348649 SCANS=5622 53.517651 739423.8125 55.055161 1521164.625 56.182232 648713.875 58.066132 1545345.0 69.06678 1493920.625 69.070618 52120264.0 69.074547 1089257.875 71.086342 814798.375 72.045158 1793670.375 73.065521 10959647.0 77.74659 724795.375 79.054909 7991165.0 81.070557 2618736.5 83.582573 730670.25 92.552696 2068587.0 96.081146 3022085.5 97.065178 20542612.0 114.091713 5326660.0 114.12809 2625503.75 115.075546 20303008.0 124.112099 29381360.0 142.099579 2887733.5 142.122559 381927200.0 142.140182 1677123.0 142.145615 2757433.25 159.971756 732337.1875 160.105316 5849523.5 160.110992 3665502.25 160.133041 840244352.0 160.15506 5535991.0 160.160492 5932172.0 160.168457 1839502.875 160.176086 1128813.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348650 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-2-9-7-5-3-4-6-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=IVQGWKKCFSUIBJ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348650 SCANS=5623 52.940281 48438.503906 55.018829 41981.492188 55.021721 47035.808594 55.05529 121466.40625 56.05048 72849.210938 58.06609 163216.65625 67.055138 46415.8125 69.070633 4907577.5 69.074509 131211.71875 71.049927 65979.273438 72.045067 196019.359375 72.081596 81539.953125 73.061501 100872.742188 73.06543 1038166.0 79.054893 623568.5 81.070442 234558.796875 86.096992 119627.265625 92.552307 96966.515625 96.081207 232704.171875 97.065163 1957918.75 97.071457 110448.3125 99.080879 83218.632812 100.11248 1941871.5 106.804314 54486.207031 114.091583 661757.5 114.127998 205052.390625 115.067543 66063.75 115.0756 1732030.75 116.576767 55199.039062 122.700043 50593.679688 124.112099 2929639.0 142.122559 35978488.0 142.140518 167296.15625 142.145691 324297.9375 159.160202 68952.984375 160.074097 125205.914062 160.089722 104712.015625 160.097107 168932.890625 160.105331 430080.34375 160.110947 362495.21875 160.133041 78266096.0 160.154999 564482.875 160.160568 651459.875 160.168198 194469.578125 160.184052 112282.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016348651 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-3-11-7-5-4-6-9(10(14)15)12-8(2)13/h9,11H,3-7H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=KSTJAEPXCLPZOU-VIFPVBQESA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348651 SCANS=5624 52.11557 42079.058594 52.705318 38992.96875 54.2878 116605.953125 55.726559 38727.007812 58.06641 59899.46875 60.045189 134387.203125 62.592178 43639.824219 74.024712 52357.199219 74.966812 50670.605469 76.261688 63173.148438 84.081352 7130303.5 85.065277 156618.875 86.09713 268148.3125 90.273743 56292.828125 90.866722 54975.183594 92.551933 120666.757812 98.096779 214394.890625 99.772827 55803.421875 100.11248 529636.25 102.09153 149305.4375 112.075592 88928.820312 112.112328 8346643.0 113.059883 77173.898438 114.128052 346646.4375 126.082481 108198.625 126.091377 1622201.875 128.106857 152087.859375 129.138687 644023.6875 130.086258 6558344.0 130.12262 910829.25 139.122955 114260.742188 140.106781 367857.0 143.162354 126331.765625 144.138123 63863.429688 144.166092 148621.359375 153.138077 73214.21875 154.085953 222653.90625 156.28981 54107.699219 157.106247 80746.195312 157.133408 10857414.0 158.117355 153644.140625 159.100616 55933.945312 171.149017 80878.984375 172.096664 1168596.75 173.164322 61857.605469 175.143906 8331331.0 181.133331 943379.75 199.143921 439733.0 217.110107 295584.5625 217.154465 51111740.0 217.189529 1175117.625 217.226166 364508.40625 217.247223 56075.441406 217.256485 45242.671875 224.330933 59947.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016348652 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-3-11-7-5-4-6-9(10(14)15)12-8(2)13/h9,11H,3-7H2,1-2H3,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=KSTJAEPXCLPZOU-VIFPVBQESA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348652 SCANS=5625 58.23539 20154.744141 61.045712 20328.333984 66.597603 22367.890625 70.964378 30346.960938 71.978752 37745.332031 71.982803 1343606.25 72.045303 22343.273438 84.081383 1898298.5 85.018501 24504.210938 85.065353 54484.972656 86.015419 2433570.25 86.019836 29398.990234 86.020973 47642.523438 86.097107 68937.9375 90.971642 33547.148438 90.977211 426881.34375 92.552803 63635.273438 98.096489 54689.074219 101.092773 24915.197266 102.091759 29645.300781 112.112373 1992766.0 112.11853 27151.150391 112.120506 22855.037109 114.128014 100738.367188 126.091507 361642.96875 129.138306 152073.453125 130.086258 1511744.375 130.122635 223878.75 140.106995 86188.351562 141.092957 23456.628906 153.1633 27261.238281 154.085495 51112.722656 157.120163 57049.628906 157.133423 2503492.25 157.146912 60088.945312 158.117004 43927.972656 172.096497 329957.21875 175.143936 1960119.125 181.13324 239947.65625 196.908417 29554.203125 199.1436 81686.640625 217.111191 73754.359375 217.154495 12672619.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348653 PEPMASS=164.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C)Cc1ccccc1 INCHI=InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3 INCHIAUX=YAGBSNMZQKEFCO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348653 SCANS=5626 50.01606 40639.304688 51.023941 63334.332031 51.377232 20270.244141 52.99313 18929.496094 54.250931 20267.433594 60.081581 135934.3125 65.039513 98363.328125 67.117264 24549.453125 72.081467 202758.828125 77.035019 24453.679688 77.039436 76471.46875 79.04187 20544.220703 80.232887 24384.214844 81.986938 24211.933594 89.039291 33539.476562 90.047157 24431.728516 90.446999 21201.875 91.033028 53970.625 91.039436 103608.484375 91.042747 271130.5 91.045303 202039.921875 91.054764 45635124.0 91.063919 283203.15625 91.066544 286315.59375 91.070107 101733.601562 91.07338 70586.328125 91.079742 40529.367188 91.47744 30720.685547 92.553032 38098.054688 103.054459 29969.783203 104.062424 69097.1875 105.012962 28133.689453 105.063057 48385.507812 105.070213 1135212.25 115.099823 22600.253906 119.053001 42003.21875 119.062912 100536.828125 119.06778 247567.890625 119.071548 144148.78125 119.085701 38828524.0 119.0998 277383.25 119.103302 306318.25 119.108353 96657.625 119.113327 44441.3125 119.123337 50985.117188 119.71804 29799.205078 132.080475 39100.667969 164.095871 39314.175781 164.106552 293066.75 164.113083 154194.28125 164.143295 29132680.0 164.158188 74509.054688 164.165665 166745.515625 164.171936 175059.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016348654 PEPMASS=164.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C)Cc1ccccc1 INCHI=InChI=1S/C11H17N/c1-3-12-10(2)9-11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3 INCHIAUX=YAGBSNMZQKEFCO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348654 SCANS=5627 50.544559 6029.809082 50.673649 5987.697754 51.023972 13481.140625 54.504501 6120.065918 59.640999 6857.348145 60.0816 54140.902344 61.108719 5670.37793 65.03936 17669.589844 72.081482 41815.203125 72.350067 6776.828125 73.206833 6002.217773 77.03891 14511.584961 82.941078 7471.583008 90.04631 8768.817383 91.029572 11605.646484 91.042778 47574.210938 91.054733 8721015.0 91.063919 47929.167969 91.066673 56494.785156 91.076942 12833.097656 92.548424 13986.703125 92.554703 24072.875 94.751259 6990.234375 103.054482 10382.21582 105.070183 386164.875 107.339188 6956.850098 108.38147 6814.570801 117.06971 10995.467773 119.047943 7776.193359 119.062721 16789.261719 119.067909 52596.84375 119.071503 34067.921875 119.08567 7627707.0 119.099777 54102.339844 119.10331 60111.511719 119.119072 12363.087891 136.075256 12604.501953 164.10701 149722.84375 164.143234 6167533.5 164.171997 40940.417969 179.444122 7091.014648 END IONS BEGIN IONS TITLE=CCMSLIB00016348655 PEPMASS=269.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H20N4O3/c1-3-13-5-4-11(17)15-10(12(18)19)6-9-7-14-8-16(9)2/h7-8,10,13H,3-6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=ZCTDBFYBVFFTRP-JTQLQIEISA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348655 SCANS=5628 50.879822 3310.015137 50.882992 3520.901367 53.025021 5806.008301 58.065979 129614.1875 67.288979 11078.472656 67.520912 4829.35791 68.050423 8520.047852 72.077339 11038.933594 72.081467 420808.125 72.084808 7349.036621 72.085602 11609.645508 80.673508 4038.677979 83.06115 11930.922852 86.096947 20656.132812 90.977097 192788.765625 90.982819 7138.40918 91.980499 47283.511719 92.54911 10348.728516 92.554626 8938.640625 95.061447 18239.171875 96.068527 70959.015625 96.074303 6414.099121 97.076309 19810.306641 107.060944 6457.028809 109.076248 890534.375 110.06459 8202.589844 110.071533 85275.367188 114.091431 10937.661133 117.102272 21838.644531 118.086632 31575.119141 124.086884 117194.109375 124.937553 10387.014648 125.070877 16547.644531 126.093323 8869.683594 126.102547 176456.140625 132.101807 316512.90625 138.154282 4655.424805 139.086304 4464.410156 143.117554 7593.967773 150.102432 74518.835938 151.086502 14247.658203 152.081253 6680.664551 153.065628 293411.25 156.076981 12656.09375 158.963913 82299.265625 159.966568 39917.488281 164.081345 32969.859375 166.09726 55271.570312 168.112869 760992.9375 170.092117 923478.125 178.083206 21839.402344 180.09671 5884.682129 180.112885 217552.96875 192.076935 10527.591797 194.092194 271397.3125 206.091141 22880.039062 207.159836 22145.064453 210.087097 192751.078125 212.1026 2497280.75 224.102585 1320987.875 225.170609 36396.089844 228.01918 35876.085938 251.149979 16736.621094 251.171982 8361.011719 269.099884 30986.820312 269.11203 20463.800781 269.160248 4623475.0 269.208038 32578.208984 269.220001 34805.898438 269.237457 10220.170898 269.254211 7181.392578 END IONS BEGIN IONS TITLE=CCMSLIB00016348656 PEPMASS=269.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H20N4O3/c1-3-13-5-4-11(17)15-10(12(18)19)6-9-7-14-8-16(9)2/h7-8,10,13H,3-6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=ZCTDBFYBVFFTRP-JTQLQIEISA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348656 SCANS=5629 53.025009 2686.004883 56.25214 2210.290283 57.730339 2534.097656 58.065941 13272.725586 62.715019 2328.079102 64.768219 2129.092285 67.054916 3982.163086 69.070587 6884.716797 72.07782 3468.652588 72.081497 47518.113281 79.008453 2313.539307 81.070557 19305.271484 82.528717 2379.644531 83.085876 3835.775146 86.096779 12177.833984 91.054993 3734.282227 92.553703 2521.05835 93.070267 29296.902344 95.085907 30352.736328 100.098801 12054.78125 100.101463 9236.900391 100.112427 1857158.125 100.123207 12634.416016 100.126053 13881.518555 100.129761 4922.3125 105.070053 9695.844727 107.085777 24044.455078 109.076141 12170.488281 109.101303 12062.546875 110.06369 3775.019287 110.07151 99825.796875 111.055634 3215.868164 114.127647 6161.558594 119.085632 23078.087891 121.039932 2292.584229 121.101242 21269.791016 123.116867 6930.715332 124.086731 8306.205078 126.102386 2791.466553 131.085342 5068.447754 131.153915 6513.63623 133.100906 13341.692383 135.116623 10742.297852 136.116714 2542.800049 137.132812 3319.600342 143.085297 3930.483398 145.100769 14302.495117 146.070786 3251.397949 147.116531 9187.030273 148.075531 3628.911377 149.079163 6298.380859 149.132477 3683.229736 150.503067 2925.439941 152.069275 4635.690918 152.081619 137413.484375 153.065506 17303.132812 157.101227 15598.220703 159.116241 15417.775391 161.132111 6355.274414 162.127823 4798.047363 163.14682 2499.344727 164.081589 46073.457031 166.097519 3769.020996 168.113159 12915.730469 170.092087 173744.28125 171.116165 11998.852539 172.361099 2713.785889 173.131973 11323.161133 175.14827 14408.858398 177.163239 8048.73291 180.076431 55072.878906 180.112152 2960.794189 185.132446 6269.751953 187.148087 11157.768555 189.16394 16678.496094 192.076355 11534.679688 194.092545 19564.361328 195.085449 5178.349121 198.050964 10779.058594 198.088699 1551601.875 198.126648 10964.087891 199.148117 12741.53418 200.155807 3195.099854 201.162918 6737.666504 212.10257 284012.34375 213.163284 22198.580078 214.170563 6309.345215 224.10257 184073.375 227.179459 5339.639648 230.258713 45582.597656 269.161285 461435.1875 269.224487 70167.734375 269.287231 7871.831055 END IONS BEGIN IONS TITLE=CCMSLIB00016348657 PEPMASS=269.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H20N4O3/c1-3-13-5-4-11(17)15-10(12(18)19)6-9-7-14-8-16(9)2/h7-8,10,13H,3-6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=ZCTDBFYBVFFTRP-JTQLQIEISA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348657 SCANS=5630 58.065922 13379.949219 70.065681 2462.172119 72.077377 3279.861328 72.081467 84328.171875 72.101997 2441.46582 75.110863 2511.557373 75.586037 2383.184326 81.070587 6096.568848 90.977119 21310.943359 91.980431 3424.503662 92.551788 17329.597656 93.070343 10570.133789 95.086098 7581.335938 100.094849 6760.129883 100.098801 23473.910156 100.101501 13748.259766 100.11248 3061273.75 100.123322 22255.072266 100.126091 20212.513672 100.129951 8352.541992 100.133904 3989.01123 105.070328 3870.148193 107.085739 4833.866699 109.101379 3969.449219 110.063759 3478.637207 110.071548 135294.75 111.055412 3550.628418 119.085548 4541.730469 121.101387 5781.450684 122.072227 2737.229736 124.086937 13113.922852 133.101074 3384.602783 134.096313 5963.960449 142.122803 4994.742676 145.101151 5322.817383 147.116714 3892.147705 148.11232 3429.628418 152.069061 5055.210938 152.081726 182104.5625 153.065903 19968.949219 158.963699 8793.939453 159.11615 2905.806152 164.081665 57676.128906 166.122437 6562.337891 170.092224 211854.21875 171.914108 2581.324219 175.147751 3082.487549 180.076538 82967.296875 189.06868 2903.395752 189.163757 4599.330566 192.076202 14793.439453 194.092163 19839.544922 198.039841 6113.916504 198.050858 20947.447266 198.058517 12635.473633 198.088806 2600623.5 198.119232 15229.208984 198.126633 17713.527344 206.091949 5037.721191 212.102707 337785.65625 224.102692 218592.390625 269.161713 611398.5 269.220886 18558.892578 269.257416 5713.528809 END IONS BEGIN IONS TITLE=CCMSLIB00016348658 PEPMASS=291.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H20N4O3/c1-3-13-5-4-11(17)15-10(12(18)19)6-9-7-14-8-16(9)2/h7-8,10,13H,3-6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=ZCTDBFYBVFFTRP-JTQLQIEISA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348658 SCANS=5631 53.577671 4514.885742 62.234489 4807.295898 65.657578 4948.911133 69.178329 4332.066895 69.182266 5013.297363 70.430359 4738.35791 72.081421 7724.540039 72.784653 4794.359863 80.473221 4845.512207 92.552811 21333.525391 100.112442 60582.898438 105.042519 23413.193359 109.076073 5241.046387 119.05764 16006.146484 120.613167 5051.134277 122.057732 206255.859375 122.066628 9335.564453 131.057602 8732.450195 139.083878 14557.867188 140.068085 73694.1875 146.068588 18443.697266 154.083664 56220.492188 160.047806 20034.3125 165.099777 15810.169922 171.185379 28259.384766 172.084045 6438.183594 175.047577 78524.820312 178.058228 17142.865234 190.05867 11312.508789 190.094315 12879.306641 192.074081 1138912.75 196.081436 31144.367188 202.094147 10018.095703 210.084305 9306.691406 216.074417 33851.800781 219.121704 26186.886719 232.069092 103228.65625 234.084579 482308.84375 245.136688 8049.233398 246.084473 414757.71875 247.15271 44181.765625 273.131622 14653.297852 291.074249 33666.828125 291.087891 23721.716797 291.142181 4304383.5 291.195374 34009.972656 291.210266 25038.794922 291.229401 14087.452148 306.9505 5716.416992 END IONS BEGIN IONS TITLE=CCMSLIB00016348659 PEPMASS=291.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H20N4O3/c1-3-13-5-4-11(17)15-10(12(18)19)6-9-7-14-8-16(9)2/h7-8,10,13H,3-6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1 INCHIAUX=ZCTDBFYBVFFTRP-JTQLQIEISA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348659 SCANS=5632 52.322361 1871.544678 60.937729 2328.843994 72.081429 15778.103516 72.784142 3426.895996 74.591751 2323.502197 86.015213 2658.115234 90.977081 41942.992188 91.98056 9585.485352 92.550911 4593.247559 100.098801 12416.532227 100.101707 9147.332031 100.11248 1733455.625 100.125999 12299.819336 100.130051 4761.26123 112.112534 2893.339355 113.476646 2138.416992 114.127724 9060.962891 118.122963 4372.296387 128.107132 6639.306641 130.122375 3301.435791 156.103027 3157.67041 158.963852 23040.082031 159.967484 18947.398438 162.054733 5916.113281 171.186493 2830.445801 174.02887 52447.0625 174.111832 6314.106445 187.216324 17809.466797 190.049347 6108.789551 190.086182 2858.489746 192.074158 101964.765625 202.059418 11823.173828 215.125854 16531.5625 220.070816 54839.164062 231.121048 5076.204102 234.084671 90472.828125 246.084625 41602.035156 259.116486 6056.912598 264.148926 2649.870361 273.218292 5286.766113 291.073853 12054.783203 291.088165 6545.985352 291.142456 1198792.5 291.182373 2909.710205 291.195465 11401.541992 291.228516 19131.845703 291.248016 2527.519287 END IONS BEGIN IONS TITLE=CCMSLIB00016348660 PEPMASS=323.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C16H22N2O5/c1-3-17-12(10-14(19)20)15(21)18-13(16(22)23-2)9-11-7-5-4-6-8-11/h4-8,12-13,17H,3,9-10H2,1-2H3,(H,18,21)(H,19,20) INCHIAUX=ABOASTRILQLWDK-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348660 SCANS=5633 52.237728 46575.902344 56.050282 743220.5 56.05262 72593.328125 58.91391 53134.605469 59.622318 49066.285156 71.073967 86685.828125 72.081459 824403.625 74.060799 361197.96875 80.954857 56244.585938 91.054718 846466.9375 92.552101 89447.53125 98.06044 5352083.0 103.055023 77881.960938 108.157928 61535.347656 116.053551 330502.9375 116.070793 53586084.0 116.087883 353789.625 120.080887 10369997.0 121.065193 435082.5625 131.048859 339762.8125 147.10408 78262.28125 148.07579 198308.359375 151.07402 60472.667969 163.075256 827483.125 175.122818 1081114.375 178.086487 206807.390625 180.101669 20343372.0 185.106598 89640.226562 190.085632 131962.453125 194.56517 60241.324219 200.070206 780563.4375 203.11763 13416734.0 217.133469 538692.6875 218.081741 285151.625 218.116821 128742.21875 223.477448 68842.507812 228.064285 76662.390625 231.112686 291574.96875 235.142456 118241.632812 245.128448 409513.0625 260.09024 427348.40625 263.081024 120358.8125 263.138641 19236064.0 277.153778 228453.09375 288.565826 63797.648438 291.133392 200184.734375 305.148743 957612.0625 323.159607 14923859.0 338.504333 67654.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016348661 PEPMASS=323.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C16H22N2O5/c1-3-17-12(10-14(19)20)15(21)18-13(16(22)23-2)9-11-7-5-4-6-8-11/h4-8,12-13,17H,3,9-10H2,1-2H3,(H,18,21)(H,19,20) INCHIAUX=ABOASTRILQLWDK-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348661 SCANS=5634 56.050308 1882094.75 57.602051 123183.125 57.636421 130840.132812 60.72121 149628.046875 72.081497 2255220.5 74.060738 1213983.75 74.445236 140384.5625 91.054649 2138978.75 91.059357 163660.109375 91.648262 169361.921875 92.547997 182191.890625 92.553391 454944.5625 98.060463 13433405.0 116.032898 137782.234375 116.070824 122857312.0 116.087708 805040.375 116.097893 267364.84375 116.294083 142153.84375 120.080917 24731912.0 121.064934 890148.6875 131.04895 829661.8125 148.075577 351336.0 158.096542 175838.4375 163.075073 1944481.75 168.559525 188637.78125 172.187149 191434.078125 175.122894 2553544.25 178.086792 260887.53125 180.1017 47798948.0 190.086365 285742.125 200.07019 1937956.625 201.068024 168216.421875 203.117676 33079208.0 213.776611 159222.28125 217.133789 1398321.125 218.080856 413948.0 218.335831 145559.078125 228.064743 310739.3125 231.111954 850134.1875 235.142563 234243.609375 245.126816 1049240.625 254.287323 142891.671875 260.091095 1134120.375 263.138702 41261460.0 277.154572 534770.25 291.133423 289274.84375 302.564972 158320.75 305.148621 1980079.75 323.159668 33052208.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348662 PEPMASS=345.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Acetaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C16H22N2O5/c1-3-17-12(10-14(19)20)15(21)18-13(16(22)23-2)9-11-7-5-4-6-8-11/h4-8,12-13,17H,3,9-10H2,1-2H3,(H,18,21)(H,19,20) INCHIAUX=ABOASTRILQLWDK-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348662 SCANS=5635 62.824951 2209.876221 64.855858 2660.651611 86.096863 2506.671387 86.284187 2210.553223 92.550407 3969.20166 94.063133 2646.905518 103.741669 2164.438965 127.578117 2355.437988 138.052429 5406.391113 145.134186 3746.369385 173.164597 31276.363281 202.083618 389253.28125 253.225983 2397.14917 256.093964 58363.824219 258.073029 4500.55957 285.120392 36896.804688 300.08371 74553.695312 327.131042 32219.958984 345.141541 814990.75 345.228607 5598.262207 END IONS BEGIN IONS TITLE=CCMSLIB00016348663 PEPMASS=255.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H18N4O3/c1-2-12-4-3-10(16)15-9(11(17)18)5-8-6-13-7-14-8/h6-7,9,12H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=OBNFQXZRRZWDAR-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348663 SCANS=5636 53.02116 21658.320312 55.018959 43213.324219 58.06599 683813.4375 58.988541 20512.828125 61.05793 21154.931641 63.785381 22292.207031 82.053543 75770.273438 83.061073 37074.921875 92.550133 42161.753906 93.045341 75552.539062 95.060753 256388.109375 108.359703 21636.109375 110.055809 91104.007812 110.071533 11412789.0 112.087158 44191.863281 118.086403 3814302.5 124.9282 46742.964844 124.9375 1011190.5625 124.946907 39972.398438 134.071899 63249.242188 138.066162 278815.75 142.947937 483272.09375 146.071014 61374.976562 152.081711 5789658.5 156.076645 8976069.0 164.081696 1669153.125 180.076508 3010253.0 182.092392 56190.191406 192.076447 345841.90625 196.010925 565290.25 198.087112 7591764.5 198.124664 39285.261719 209.139328 45017.585938 210.087067 5865626.5 214.021271 539325.0625 214.040176 43797.222656 237.134811 94255.71875 255.090103 37890.847656 255.144714 8038420.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348664 PEPMASS=277.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H18N4O3/c1-2-12-4-3-10(16)15-9(11(17)18)5-8-6-13-7-14-8/h6-7,9,12H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=OBNFQXZRRZWDAR-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348664 SCANS=5637 58.701679 6473.058105 69.280533 9281.876953 80.906921 6697.258789 83.010963 20538.021484 92.551376 29210.425781 95.010803 31952.347656 102.566299 6009.32959 110.071571 37883.660156 110.904793 5925.775879 122.057968 28935.908203 132.053101 102366.09375 133.037292 93687.546875 134.055176 28529.896484 134.068771 13169.342773 140.068039 1911788.5 140.090454 13110.959961 148.935486 31001.392578 158.068497 10894.446289 160.047974 800992.0 164.929657 65369.710938 177.876266 7931.324707 178.058502 2751314.5 178.09108 13818.337891 183.207718 6942.416504 201.074524 7987.018066 202.057907 13061.681641 204.075546 7810.072266 214.058212 6837.131836 215.126175 38239.382812 215.145096 7164.662598 220.068939 352649.34375 228.024963 6357.856445 231.121094 31311.425781 231.612595 7260.003418 232.068985 1584633.125 233.136963 10464.391602 236.003235 245358.78125 259.116455 33764.117188 266.467865 7183.416504 277.063873 32586.671875 277.07666 21360.072266 277.126648 4164385.25 277.16156 8374.004883 277.189484 22837.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016348665 PEPMASS=204.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C8H17N3O3/c1-2-10-6(7(12)13)4-3-5-11-8(9)14/h6,10H,2-5H2,1H3,(H,12,13)(H3,9,11,14)/t6-/m0/s1 INCHIAUX=RIBOECSPZDVYSP-LURJTMIESA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348665 SCANS=5638 56.01429 14675.408203 56.04837 15520.258789 56.05069 35514.828125 56.247082 11583.789062 70.06588 3362438.75 73.225212 11921.518555 74.025307 13010.574219 84.239517 17923.443359 86.060722 35533.910156 87.756783 13324.892578 88.005386 13749.319336 91.503639 15571.533203 92.55101 61553.578125 93.482841 13449.731445 98.060593 105060.109375 98.096848 1709847.875 98.103493 22873.027344 113.071182 3624219.5 113.115593 53698.617188 114.055229 286347.5 114.127449 19341.617188 115.123222 191044.515625 115.131073 32041.757812 116.070862 293214.46875 125.107353 79639.351562 128.357468 15985.621094 134.017502 16809.957031 141.102097 7258594.5 142.086365 18884.958984 143.117813 3391376.75 144.101807 4176376.5 158.116928 12887.665039 158.128647 266944.75 159.076294 75806.265625 159.122101 71821.0 161.128265 1746909.75 169.096756 55131.503906 186.123306 44991.074219 187.062088 49773.566406 187.072678 169689.0 187.079742 135718.71875 187.10759 23278594.0 187.135468 128952.265625 187.142593 179173.296875 187.162491 32128.388672 187.182068 23251.810547 204.134125 5407878.5 204.175156 65513.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016348666 PEPMASS=226.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C8H17N3O3/c1-2-10-6(7(12)13)4-3-5-11-8(9)14/h6,10H,2-5H2,1H3,(H,12,13)(H3,9,11,14)/t6-/m0/s1 INCHIAUX=RIBOECSPZDVYSP-LURJTMIESA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348666 SCANS=5639 51.459572 1555.045532 52.70039 1796.25061 68.618736 1993.26709 75.547272 2127.573242 86.096916 3312.930664 90.971893 2606.879395 90.97715 41948.09375 91.05452 2106.537109 97.89225 2289.135498 100.112511 8111.544434 105.070473 2243.131348 114.127274 2365.94458 117.979713 4443.961426 117.987556 4848.744141 137.068451 4050.236816 138.036438 3221.160645 138.052399 149155.109375 152.078857 8168.467773 153.079865 11833.958984 155.07872 17534.365234 158.171585 2215.435059 158.964035 10223.586914 161.969559 10040.401367 164.031677 2963.58374 166.083588 5419.672363 179.97995 2260.07959 181.058197 267014.875 181.094162 143981.859375 187.216995 2645.067871 200.473206 2195.579346 208.096497 4736.373047 208.133102 8683.939453 209.089478 17903.582031 225.98468 2984.596924 226.044724 806510.9375 226.115982 461474.90625 226.173309 13322.379883 226.25206 7418.920898 244.055084 3106.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016348667 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C11H17NO3/c1-3-12(2)7-11(15)8-4-5-9(13)10(14)6-8/h4-6,11,13-15H,3,7H2,1-2H3 INCHIAUX=OGCCLPASLPLHDJ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348667 SCANS=5640 56.050171 55497.023438 57.057961 42949.230469 57.297939 34830.15625 58.065418 157516.6875 58.067902 32751.134766 58.465069 30355.113281 59.423691 33438.605469 60.081169 51886.902344 61.588299 37605.953125 61.721272 34867.550781 70.065407 98730.765625 84.080673 46574.160156 85.089203 944927.5 85.094177 92887.90625 86.096657 78968.34375 88.866226 39187.183594 91.054153 182293.9375 92.548866 89516.679688 92.554718 87970.734375 107.049103 167402.59375 119.049408 190779.203125 123.044273 156217.953125 124.051857 59030.703125 133.216446 41324.050781 135.043686 269338.0 137.049637 76055.40625 137.059631 1647310.125 139.966385 43600.808594 145.064148 44400.457031 147.067307 59406.917969 148.075104 117826.359375 148.112091 219981.953125 151.062637 79528.15625 164.070389 68862.054688 165.078339 3909001.75 166.086166 814608.0625 176.106812 177678.125 177.113525 53982.980469 179.093918 598184.3125 192.10144 95989.09375 194.048874 95289.875 194.07019 259777.78125 194.080444 690208.75 194.088348 431447.75 194.117477 92798624.0 194.147049 500895.15625 194.154388 637528.625 194.165482 206107.171875 194.175949 135951.9375 194.197601 73477.53125 195.436417 50981.617188 212.128036 3946615.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348668 PEPMASS=191.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-2-10-7(8(12)13)4-3-6(11)5-9/h6-7,10-11H,2-5,9H2,1H3,(H,12,13)/t6?,7-/m0/s1 INCHIAUX=ADPUKBGCUWBAIK-MLWJPKLSSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348668 SCANS=5641 58.065849 1899.081299 62.313511 1547.883911 82.065697 21155.353516 82.070107 3366.334229 82.179283 1554.894165 84.081177 8705.048828 92.552498 2226.37793 100.07608 18644.232422 102.054947 2704.096191 105.07029 2217.702393 105.963089 13391.557617 108.90451 20462.986328 112.111931 2404.799805 121.064247 2265.760742 127.122612 2626.472168 128.060684 2142.426514 128.070557 96402.757812 128.077621 2070.974609 128.107147 11919.524414 128.114807 2009.762573 131.089767 3360.398193 133.445847 1752.780151 134.09639 2476.768555 141.082458 2291.392822 145.104843 3802.95752 146.080978 12890.948242 149.930298 16834.388672 149.952042 2253.921387 155.117813 3624.766113 156.10173 19084.759766 160.075897 3574.764648 167.941315 8719.853516 167.963104 6557.375 173.099426 2306.046143 173.127838 21253.298828 174.112625 11105.938477 191.093063 1903.956177 191.11087 6378.001953 191.138794 91083.140625 191.156281 4127.375977 END IONS BEGIN IONS TITLE=CCMSLIB00016348669 PEPMASS=191.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-2-10-5-6(11)3-4-7(9)8(12)13/h6-7,10-11H,2-5,9H2,1H3,(H,12,13)/t6?,7-/m0/s1 INCHIAUX=NNNFKDBDCQXVEY-MLWJPKLSSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348669 SCANS=5642 58.065849 1899.081299 62.313511 1547.883911 82.065697 21155.353516 82.070107 3366.334229 82.179283 1554.894165 84.081177 8705.048828 92.552498 2226.37793 100.07608 18644.232422 102.054947 2704.096191 105.07029 2217.702393 105.963089 13391.557617 108.90451 20462.986328 112.111931 2404.799805 121.064247 2265.760742 127.122612 2626.472168 128.060684 2142.426514 128.070557 96402.757812 128.077621 2070.974609 128.107147 11919.524414 128.114807 2009.762573 131.089767 3360.398193 133.445847 1752.780151 134.09639 2476.768555 141.082458 2291.392822 145.104843 3802.95752 146.080978 12890.948242 149.930298 16834.388672 149.952042 2253.921387 155.117813 3624.766113 156.10173 19084.759766 160.075897 3574.764648 167.941315 8719.853516 167.963104 6557.375 173.099426 2306.046143 173.127838 21253.298828 174.112625 11105.938477 191.093063 1903.956177 191.11087 6378.001953 191.138794 91083.140625 191.156281 4127.375977 END IONS BEGIN IONS TITLE=CCMSLIB00016348670 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCCNC(C)=O INCHI=InChI=1S/C9H20N2O/c1-3-10-7-5-4-6-8-11-9(2)12/h10H,3-8H2,1-2H3,(H,11,12) INCHIAUX=BDOBZFGEFBLBCP-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348670 SCANS=5643 54.190392 403167.78125 58.066139 1101606.0 59.69001 483391.34375 60.04525 2169685.0 69.070648 3453087.25 72.045097 17105642.0 78.844231 515347.09375 86.097008 50779708.0 92.551781 1395661.0 100.076401 794419.6875 108.375557 667635.0 112.112343 1193108.625 114.127968 109621720.0 128.10704 124234248.0 131.154144 4841174.5 156.13858 1540398.125 173.125671 1095327.375 173.133194 4426276.0 173.164734 629062208.0 173.195862 3499176.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348671 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCCNC(C)=O INCHI=InChI=1S/C9H20N2O/c1-3-10-7-5-4-6-8-11-9(2)12/h10H,3-8H2,1-2H3,(H,11,12) INCHIAUX=BDOBZFGEFBLBCP-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348671 SCANS=5644 56.132771 294469.09375 58.066151 965040.125 60.045269 2929171.25 61.87838 301187.375 69.070511 2962691.25 72.045067 14547421.0 74.605171 384232.25 86.096947 42632636.0 92.55175 838810.875 97.162529 392863.0625 110.043442 385825.84375 112.112259 800151.625 114.127922 90014840.0 126.091492 484239.59375 128.106995 100977072.0 131.154205 2952169.25 133.220306 351171.09375 156.138031 1091873.75 173.133331 3377810.25 173.140488 2360837.0 173.164673 497221856.0 173.195847 2936727.0 186.455444 404458.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016348672 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCCNC(C)=O INCHI=InChI=1S/C9H20N2O/c1-3-10-7-5-4-6-8-11-9(2)12/h10H,3-8H2,1-2H3,(H,11,12) INCHIAUX=BDOBZFGEFBLBCP-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348672 SCANS=5645 53.632969 145293.59375 57.16288 138170.421875 58.066219 365209.6875 58.262741 149605.46875 60.045219 772327.5 60.454788 132764.296875 69.070633 942260.75 72.041328 346331.0 72.04509 4452510.5 86.096977 12868471.0 86.101151 186382.0 92.553596 269209.71875 105.258911 180383.625 112.11187 236250.34375 114.12793 27486796.0 128.106979 31829156.0 131.154022 900471.6875 156.137039 202843.859375 157.705627 156697.9375 173.133331 1024237.625 173.140427 563300.8125 173.164658 166833888.0 173.195709 1184279.0 173.203949 360615.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016348673 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCCNC(C)=O INCHI=InChI=1S/C9H20N2O/c1-3-10-7-5-4-6-8-11-9(2)12/h10H,3-8H2,1-2H3,(H,11,12) INCHIAUX=BDOBZFGEFBLBCP-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348673 SCANS=5646 58.06625 1047424.5625 60.045269 2407829.25 63.60416 430682.5 64.194527 498377.03125 67.831383 454650.8125 69.070717 3506559.25 69.739571 503023.25 70.982018 486366.09375 72.04512 12865669.0 73.369232 528991.875 86.097023 41102532.0 92.549309 882286.3125 92.55426 714077.25 94.720718 540561.3125 100.075752 538238.4375 112.112282 1516793.25 114.127998 88375096.0 115.98539 549539.875 128.107056 102793080.0 131.154434 3148666.0 131.163467 565804.9375 145.12059 577330.8125 156.138 566464.875 173.133316 3344192.0 173.164749 504230592.0 173.195618 2932134.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348674 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-3-8-6(7(10)11)4-12-5(2)9/h6,8H,3-4H2,1-2H3,(H,10,11)/t6-/m0/s1 INCHIAUX=BCWBTNVXXCTLBG-LURJTMIESA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348674 SCANS=5647 53.8241 6863.710449 56.050251 41801.535156 56.574421 7754.945312 62.127338 7161.82666 67.414146 8235.811523 69.244293 7628.001465 70.06588 709203.25 70.069252 11041.106445 73.028923 24912.53125 74.060913 15917.46875 84.081383 8612.807617 88.040039 13604.957031 88.070831 17403.371094 88.076248 363294.5625 88.080307 6383.366699 88.739342 9879.321289 97.6157 7934.874023 98.060478 143076.484375 103.03933 16547.34375 116.035507 8963.658203 116.038467 7652.555176 116.070824 8306639.5 116.087677 57678.109375 130.086243 466830.65625 130.12262 42647.949219 131.023483 10484.276367 131.033875 553945.3125 131.043976 19954.523438 132.101959 87037.976562 133.452942 8151.375488 134.081116 1348081.125 158.080811 48953.132812 158.117386 157042.078125 176.069901 14130.894531 176.091599 1341853.125 176.107635 18415.832031 176.127899 289730.71875 176.143051 71649.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016348675 PEPMASS=198.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-3-8-6(7(10)11)4-12-5(2)9/h6,8H,3-4H2,1-2H3,(H,10,11)/t6-/m0/s1 INCHIAUX=BCWBTNVXXCTLBG-LURJTMIESA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348675 SCANS=5648 54.928329 2696.617188 63.121311 2493.600098 66.625458 2369.906494 70.514793 2501.432373 72.081657 15269.854492 83.010727 12536.537109 92.552422 3443.886475 95.223808 2440.681885 135.790115 2827.557129 136.072708 7585.689941 138.052475 131156.640625 138.063217 4923.674805 150.052521 226152.859375 153.080765 8913.350586 154.083572 12807.823242 180.030045 10510.962891 180.062958 1406300.625 180.089188 7258.250488 180.096756 10576.859375 198.073578 69530.632812 198.110199 9330.491211 END IONS BEGIN IONS TITLE=CCMSLIB00016348676 PEPMASS=178.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C12H19N/c1-4-13-12(2,3)10-11-8-6-5-7-9-11/h5-9,13H,4,10H2,1-3H3 INCHIAUX=SYZPFIKUVFNFQO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348676 SCANS=5649 51.024059 12594.379883 53.33128 3465.418701 53.438568 3488.446045 55.38485 3967.46167 60.08165 16202.274414 69.286057 3909.688965 69.566872 3685.288574 72.081413 53917.890625 74.088577 21067.996094 74.097122 2816992.0 77.039391 19716.605469 79.05484 22728.878906 86.096802 5453.027344 90.24424 4079.245605 91.049103 9852.273438 91.054688 156207.0 95.049667 11829.316406 95.136749 4509.691406 103.054314 25280.964844 105.039162 7397.88916 105.051613 16355.128906 105.055656 57969.863281 105.070213 7436024.0 105.089287 15814.311523 105.097504 6796.15918 119.08564 158193.625 119.094269 5628.005859 148.11174 34793.96875 178.088028 12227.046875 178.108536 6555.560547 178.12468 19009.003906 178.158783 1340181.625 180.558792 4782.106445 181.471802 4466.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016348677 PEPMASS=166.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(O)c1ccccc1 INCHI=InChI=1S/C10H15NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3 INCHIAUX=XAFJIMVZKZUFPE-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348677 SCANS=5650 56.050571 18149.072266 68.013947 13885.071289 70.468613 13290.30957 77.039383 20605.796875 77.221741 19924.720703 85.470818 16058.637695 88.467743 16432.869141 91.054497 96791.039062 92.058197 20413.304688 92.553093 32951.859375 93.070442 57259.335938 97.66748 16982.457031 103.054466 165675.5625 105.070236 703112.375 118.065353 58229.296875 119.064262 39958.679688 119.073112 1100561.75 119.082787 18869.007812 119.085808 34118.179688 120.080917 1699974.0 121.064217 20263.039062 131.085556 105316.992188 148.080032 73643.617188 148.087524 212397.421875 148.092682 190851.203125 148.111938 32715226.0 148.1371 191011.65625 148.158615 23590.328125 166.108154 21863.111328 166.122513 1086575.125 166.137085 27460.427734 END IONS BEGIN IONS TITLE=CCMSLIB00016348678 PEPMASS=166.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(O)c1ccccc1 INCHI=InChI=1S/C10H15NO/c1-2-11-8-10(12)9-6-4-3-5-7-9/h3-7,10-12H,2,8H2,1H3 INCHIAUX=XAFJIMVZKZUFPE-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348678 SCANS=5651 56.05043 337549.75 60.942589 147651.25 61.4021 168681.359375 63.202202 163101.453125 77.039574 353157.1875 91.054398 926798.625 93.070457 848916.375 103.054451 1808767.125 105.063103 365200.1875 105.070213 7788584.0 118.06514 764779.5 119.060478 215071.1875 119.07309 13960660.0 119.08268 258870.765625 119.086243 406602.46875 120.080887 19648888.0 120.087723 212620.484375 129.070038 220017.65625 131.085678 1360805.5 148.061447 175568.640625 148.065384 221629.25 148.079941 849744.4375 148.087036 2098707.0 148.092728 1483593.875 148.111908 350535136.0 148.13649 2343763.75 148.143585 762085.875 148.150986 478282.34375 148.156876 405799.21875 166.122513 10765183.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348679 PEPMASS=170.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCOP(=O)(O)O INCHI=InChI=1S/C4H12NO4P/c1-2-5-3-4-9-10(6,7)8/h5H,2-4H2,1H3,(H2,6,7,8) INCHIAUX=QBQQGTZXTZKUPE-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348679 SCANS=5652 51.645741 3673.643555 55.023029 3813.543701 69.094742 4910.188965 71.603027 3619.761719 72.073227 22592.511719 72.08152 3205522.75 72.088287 11334.515625 72.089867 24076.039062 72.097313 4830.830078 78.005836 3712.85083 82.052994 3769.430908 85.87825 3870.989014 86.096977 40109.894531 92.550407 6467.638672 96.068993 10032.233398 97.117996 4953.15918 100.112473 5004.788574 109.076202 27421.072266 126.103363 7037.710449 149.099594 31916.632812 149.601486 7191.566895 153.065323 9583.799805 170.057526 449661.09375 170.078827 4555.433105 170.092361 21112.492188 170.189835 7771.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016348680 PEPMASS=214.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C5H12NO6P/c1-2-6-4(5(7)8)3-12-13(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/t4-/m0/s1 INCHIAUX=SPGJOINUGFRWMH-BYPYZUCNSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:2994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348680 SCANS=5653 56.050491 7787.928223 70.065826 161643.609375 70.06897 2041.656982 72.081299 4159.519043 73.029129 4585.502441 74.060562 7812.97168 88.039757 4484.08252 92.549454 4220.78418 92.553886 3831.415283 98.060478 53662.617188 112.298073 2920.382568 115.470337 4244.337891 116.038887 5022.571777 116.048576 7877.617188 116.070763 3584317.0 116.087677 27103.230469 116.092346 6693.609863 116.097847 5999.22168 116.10688 4792.109863 116.675461 4481.378418 141.000916 3194.36499 142.392075 2542.258057 149.961731 5667.056641 158.0271 5682.628906 166.232895 2536.172607 167.971497 10165.910156 168.041489 12523.030273 172.977646 4807.532227 190.987656 4848.965332 194.100662 2456.521729 194.116898 15374.348633 196.12291 75523.6875 214.047165 190536.671875 214.063522 3633.837646 214.105499 4105.832031 214.132797 4158.674316 214.179825 17685.019531 214.216812 21106.550781 214.25238 83991.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016348681 PEPMASS=236.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C5H12NO6P/c1-2-6-4(5(7)8)3-12-13(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/t4-/m0/s1 INCHIAUX=SPGJOINUGFRWMH-BYPYZUCNSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348681 SCANS=5654 54.322971 1458.772339 55.530479 1609.693481 59.167889 1840.5896 70.065857 2470.608643 70.533234 1507.423462 71.230507 1794.847168 72.08149 3196.411133 92.552277 4532.743652 94.063141 2034.861938 97.218109 2198.881592 110.057808 3022.706055 116.070763 37597.519531 120.966263 394684.1875 121.06485 3030.31543 134.096375 7517.289062 138.052429 401768.375 138.976715 11268.962891 148.382751 1797.871094 156.062943 2678.033936 161.992249 2613.514648 174.091034 2239.095947 190.158768 2163.290527 236.029297 35317.761719 236.128174 3908.02832 236.164032 11042.043945 236.199799 3855.249023 END IONS BEGIN IONS TITLE=CCMSLIB00016348682 PEPMASS=228.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C6H14NO6P/c1-3-7-5(6(8)9)4(2)13-14(10,11)12/h4-5,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-,5+/m1/s1 INCHIAUX=WXJOTFJNDLNYJA-UHNVWZDZSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348682 SCANS=5655 56.0476 190057.1875 56.050339 3357398.75 56.052971 235624.71875 57.034401 159988.8125 57.053162 99975.890625 58.06601 238991.46875 67.055069 143146.03125 74.06086 565989.4375 79.635017 94714.632812 84.081398 15180705.0 86.096848 593300.3125 92.549171 150311.484375 92.554138 232526.25 102.055283 1100858.125 102.091873 634448.4375 112.075989 21371812.0 123.606987 119986.59375 130.043701 262478.1875 130.065994 1208373.75 130.070572 966966.5625 130.086304 190597904.0 130.106781 1131402.75 130.123779 230380.09375 182.057144 179360.15625 228.039825 138553.796875 228.062866 6233413.5 228.085663 238955.546875 230.559586 142432.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016348683 PEPMASS=250.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C6H14NO6P/c1-3-7-5(6(8)9)4(2)13-14(10,11)12/h4-5,7H,3H2,1-2H3,(H,8,9)(H2,10,11,12)/t4-,5+/m1/s1 INCHIAUX=WXJOTFJNDLNYJA-UHNVWZDZSA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:2885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348683 SCANS=5656 63.324081 1554.662598 63.762669 1605.081177 65.125153 1978.752319 70.131073 1775.342163 71.456383 1994.411743 84.081329 4299.838379 92.552368 3663.133057 95.050133 2129.326172 96.072983 3104.623779 96.078827 45960.230469 99.044884 2290.964844 108.078522 5206.510742 112.075684 6529.893066 120.96624 79241.6875 121.064796 3578.526123 124.073463 2668.083008 130.086258 37821.660156 134.096603 2311.377441 138.975891 1966.30835 140.014999 2122.163574 152.068054 485555.625 203.225311 1977.827393 232.204819 2419.197754 235.107407 3810.765381 250.044769 54291.347656 250.181656 6496.291992 250.216614 5550.771973 END IONS BEGIN IONS TITLE=CCMSLIB00016348684 PEPMASS=290.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C11H16NO6P/c1-2-12-10(11(13)14)7-8-3-5-9(6-4-8)18-19(15,16)17/h3-6,10,12H,2,7H2,1H3,(H,13,14)(H2,15,16,17)/t10-/m0/s1 INCHIAUX=VSMDLHRRJSDRFJ-JTQLQIEISA-N PUBMED=Acetaldehyde_Amine_batch3_P3_D3.mzML:scan:2893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348684 SCANS=5657 55.294411 2158.468994 58.065811 2861.218506 61.017319 3858.230957 61.373199 1947.755615 67.898888 2428.120361 69.794479 2182.401367 72.228638 2653.779053 72.699883 1980.140625 91.054993 7723.325684 91.809189 2134.847168 92.54776 5702.970215 92.553902 9825.750977 102.05526 7075.981934 105.07016 6145.183105 117.057953 2911.973389 118.065582 14159.635742 119.04953 4863.690918 119.417007 2532.998291 121.064453 3827.37793 136.076218 3280.159912 146.096039 8369.896484 164.092255 3108.040527 164.106857 241898.34375 165.054047 3741.459229 175.015106 8697.606445 192.101852 11606.227539 199.015274 300717.28125 201.031082 15090.535156 203.010056 47798.324219 210.112503 12177.535156 215.033646 3053.033203 216.041733 41069.117188 217.025726 98268.335938 217.047028 4194.206543 225.743515 2542.119873 226.062927 8744.831055 227.010208 31494.066406 231.290039 3052.862305 235.036057 8622.542969 244.020935 14222.889648 244.073013 2210041.0 244.113342 11591.823242 244.125229 12148.891602 244.140701 6284.242188 244.184341 2986.408936 245.020523 45954.097656 262.08429 5912.087891 263.030304 12689.575195 272.067169 10457.873047 290.012634 5304.364258 290.078278 977857.5625 290.209198 3706.451416 290.24649 6254.404785 290.281433 6887.910645 END IONS BEGIN IONS TITLE=CCMSLIB00016348685 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-11-14-13(2,3)12(15)16/h14H,4-11H2,1-3H3,(H,15,16) INCHIAUX=CCXXMDZUBIIYHY-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348685 SCANS=5658 55.226028 2186.364746 56.44178 2360.27002 57.07066 17888.365234 57.072861 1763.115601 57.551811 7539.070801 57.554298 2308.026123 69.034218 2884.432373 71.08625 42532.835938 81.307533 2087.990234 85.101784 38662.0 86.060593 327442.4375 87.044594 347830.65625 92.549911 11632.152344 92.556038 5074.84375 104.070953 4962.804688 114.09166 5151.84082 115.095284 2430.325928 143.399719 2183.02832 144.165604 4762.591309 144.174545 289816.15625 149.200928 2740.173828 170.189346 3144.983887 184.205505 12112.229492 209.177765 2650.456543 212.170074 3409.89624 212.179703 2857.305176 212.200577 132380.109375 213.204651 4625.767578 230.120377 4604.53125 230.137451 7515.314453 230.149948 9531.413086 230.163132 27709.033203 230.17334 15843.638672 230.211136 3492574.0 230.237564 12248.425781 230.24881 42129.457031 230.259125 17615.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348686 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-11-14-13(2,3)12(15)16/h14H,4-11H2,1-3H3,(H,15,16) INCHIAUX=CCXXMDZUBIIYHY-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348686 SCANS=5659 57.07056 3922.88208 57.841518 1734.586914 58.06562 5060.634277 68.32618 1782.345459 71.086037 4156.136719 72.081123 3215.745361 75.026741 1750.179199 78.731567 1926.543213 79.066628 1676.404419 81.612823 1651.886597 85.101257 3611.522705 86.060593 15845.317383 86.096512 4063.11084 87.044594 18815.681641 92.550743 5909.200684 97.076019 7273.637695 104.070763 3579.743164 109.076248 3576.499023 122.02964 1767.933228 124.075684 2299.023682 134.095123 2298.720459 138.969269 2036.437012 144.1745 16782.40625 170.19014 6734.118652 171.184799 2448.023926 184.205704 259845.9375 198.314636 1876.18335 212.20018 7450.757812 230.163544 18017.537109 230.193588 32377.294922 230.211273 501519.9375 230.247955 21952.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016348687 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-11-14-13(2,3)12(15)16/h14H,4-11H2,1-3H3,(H,15,16) INCHIAUX=CCXXMDZUBIIYHY-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348687 SCANS=5660 55.82732 4447.48584 57.070671 29559.810547 57.551811 12847.988281 57.554371 5306.010742 58.065929 106953.90625 64.999207 4891.657715 68.252579 5158.877441 68.674019 4249.388672 71.086212 52238.199219 85.101593 38328.503906 92.548668 12182.792969 92.554703 9559.158203 97.076187 6512.587402 104.070953 76520.953125 144.174591 41623.226562 179.825577 5519.493652 180.496826 6734.881348 184.205704 4563286.5 184.239685 32397.027344 184.249069 9154.777344 230.163422 38805.484375 230.172363 22916.75 230.211029 5183268.5 230.248749 39344.792969 230.25824 39634.273438 230.271973 12746.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016348688 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-10-13-16-15(14(17)18)11-8-9-12-15/h16H,2-13H2,1H3,(H,17,18) INCHIAUX=RIPLRNYMTMINLE-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348688 SCANS=5661 52.554489 65244.332031 56.413101 24887.144531 57.07093 60937.019531 60.91964 28424.988281 64.055588 57356.523438 67.055092 54903.824219 67.233437 24261.511719 71.086227 164663.765625 84.081306 608447.875 85.101547 97873.9375 90.31646 30819.240234 92.552612 82477.75 95.185577 31025.972656 98.096489 33448.953125 120.048187 41698.425781 130.086227 136221.484375 144.163956 41917.328125 144.174545 586236.1875 210.179718 192425.40625 210.187973 115933.53125 210.221283 24885276.0 210.254333 154576.578125 210.262604 176464.984375 210.274841 56569.449219 210.311752 29376.123047 238.215652 139656.640625 256.142273 56424.003906 256.152039 60689.71875 256.170624 204631.46875 256.181488 125677.679688 256.226562 24798206.0 256.270782 129144.289062 256.282318 174819.59375 256.298584 64021.921875 257.258331 39415.101562 265.279327 29812.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016348689 PEPMASS=256.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-10-13-16-15(14(17)18)11-8-9-12-15/h16H,2-13H2,1H3,(H,17,18) INCHIAUX=RIPLRNYMTMINLE-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348689 SCANS=5662 52.176239 6220.937012 52.554482 23282.140625 52.556709 8967.554688 54.33968 6501.727539 57.068501 8261.625 57.070889 35455.753906 64.055687 17474.105469 67.055344 23478.728516 71.08625 59070.214844 75.291656 8888.164062 78.840958 7588.092773 84.081306 248358.09375 85.101761 42841.53125 92.55085 18552.841797 114.091293 12251.789062 130.086609 64039.195312 144.1745 251557.34375 166.068634 8001.611328 197.37088 10159.014648 198.220581 10735.839844 210.168091 27227.128906 210.179932 79117.414062 210.188339 60910.773438 210.221344 10262897.0 210.254654 53483.414062 210.26297 67851.835938 210.274857 23441.623047 235.271591 48692.226562 238.215591 59115.757812 256.170776 73634.296875 256.182404 63137.953125 256.226624 9499480.0 256.271393 41129.335938 256.282654 66052.796875 256.298737 21320.576172 257.257599 41888.402344 269.825287 9642.120117 272.322968 10433.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016348690 PEPMASS=248.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-13-11(10-16)12(14)15/h11,13,16H,2-10H2,1H3,(H,14,15) INCHIAUX=XHLMNMXWUDZNFP-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348690 SCANS=5663 50.539661 10530.317383 55.48872 9647.645508 56.050419 14418.53418 57.068031 13625.067383 57.070721 160928.4375 58.995861 125860.914062 62.041031 18534.150391 69.070778 10410.786133 70.065826 14080.861328 71.086227 311160.65625 76.022171 102386.4375 83.134621 10356.142578 85.101738 274651.71875 86.985039 12533.898438 86.99044 341718.78125 88.039993 12806.444336 90.03772 112821.460938 92.547653 10335.472656 92.552994 29561.044922 94.484283 9044.615234 104.99366 19446.941406 105.000778 437655.71875 118.073212 16471.550781 122.0271 192143.1875 132.782623 11026.907227 144.17453 2567555.75 156.174576 357162.96875 156.727829 11298.975586 168.174438 27465.998047 170.189255 22857.179688 176.146698 40729.582031 184.205338 31622.587891 186.222198 13313.21875 202.162109 3485871.75 207.177383 20070.865234 214.179779 317999.96875 220.517609 11152.079102 227.26033 30450.042969 227.761459 15828.683594 248.099396 19428.697266 248.114395 63866.585938 248.167465 8307314.5 248.209167 32605.935547 248.22049 52730.910156 248.23642 31640.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016348691 PEPMASS=248.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-8-9-13-11(10-16)12(14)15/h11,13,16H,2-10H2,1H3,(H,14,15) INCHIAUX=XHLMNMXWUDZNFP-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348691 SCANS=5664 57.070679 422298.96875 58.99577 453064.75 62.041222 70905.039062 70.065933 49980.085938 71.086243 1059117.875 76.022209 564610.3125 85.101677 1121872.125 86.990372 1378067.5 88.039452 86510.390625 90.037682 500943.125 92.550453 143472.5625 103.929443 53811.382812 105.000732 1896019.875 117.825363 60241.488281 122.027023 690930.3125 125.090157 106114.359375 144.174454 10122039.0 156.174423 1337896.125 168.174667 114964.390625 176.147034 155266.828125 202.162003 13325889.0 214.179703 1253918.25 248.114624 215793.1875 248.167358 32778684.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348692 PEPMASS=201.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCN INCHI=InChI=1S/C12H28N2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13/h14H,2-13H2,1H3 INCHIAUX=AYIIXWVIPXFBFP-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348692 SCANS=5665 50.287491 88029.195312 50.307301 244967.90625 50.752991 104203.921875 54.417221 99978.453125 56.685589 97524.367188 57.058449 112289.789062 58.063099 285164.28125 58.065948 6397751.0 61.92384 108564.375 69.484917 94072.960938 70.066292 181853.46875 71.086197 119054.109375 72.081467 262440.3125 73.331734 106082.328125 73.589279 111692.664062 85.101578 106014.445312 92.548714 339152.84375 92.555023 363628.15625 104.787682 97297.5 115.349922 118834.179688 130.659912 137117.421875 137.6297 110939.492188 144.174683 1134633.75 150.127411 119020.054688 156.161957 261535.140625 156.174423 4343993.0 170.190033 125583.984375 172.823364 114170.085938 184.142349 203930.796875 184.205734 117818424.0 184.239899 892245.0625 184.258743 203817.828125 201.160202 196547.046875 201.193558 627196.1875 201.201096 588030.3125 201.232208 97117072.0 201.263397 479626.46875 201.271362 849498.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016348693 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Nonanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C17H36N4O2/c1-4-5-6-7-8-9-10-14-21(3)17(19-2)20-13-11-12-15(18)16(22)23/h15H,4-14,18H2,1-3H3,(H,19,20)(H,22,23)/t15-/m0/s1 INCHIAUX=JPHUDDFIWLQWNL-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348693 SCANS=5666 55.94207 6624.043945 62.934849 7099.849609 67.110588 6172.517578 67.751808 6202.225098 69.201233 6679.394043 70.065819 149962.921875 71.061157 23981.865234 71.086327 10807.578125 72.081558 37554.242188 82.321289 8270.796875 84.081161 7724.210938 88.087433 630192.9375 92.55352 11246.681641 97.076447 26688.572266 98.060532 17457.070312 113.071159 68244.945312 116.070763 41225.902344 140.118011 13790.320312 141.102173 38626.210938 142.133713 76112.5 144.174393 51639.648438 149.65213 6893.66748 156.174622 49342.042969 157.178223 89004.304688 158.12854 577735.3125 158.181366 31633.197266 170.190262 18367.025391 171.192993 38752.945312 184.20575 1074272.0 185.135681 58123.417969 185.175034 17824.294922 185.209213 2960138.75 186.12323 41650.3125 186.139053 87450.59375 186.212662 1768651.0 187.151093 39302.449219 188.154556 45242.441406 196.179245 10417.933594 196.205765 558264.0 198.221359 1047255.5 214.216309 11472.011719 223.216415 25346.222656 224.20253 12568.938477 239.212524 20273.712891 240.242935 214055.046875 241.226669 158449.359375 242.210953 1354636.5 267.205475 15979.532227 269.303619 19625.169922 284.232605 264232.0 285.301086 70081.664062 311.280945 18607.728516 329.290344 3445366.75 329.379028 3506411.5 330.883514 8077.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016348694 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Nonanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C17H36N4O2/c1-4-5-6-7-8-9-10-14-21(3)17(19-2)20-13-11-12-15(18)16(22)23/h15H,4-14,18H2,1-3H3,(H,19,20)(H,22,23)/t15-/m0/s1 INCHIAUX=JPHUDDFIWLQWNL-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348694 SCANS=5667 61.95211 62226.945312 62.159 56172.320312 70.062073 92261.15625 70.065857 2143456.25 70.069603 130628.382812 71.050163 77528.929688 71.061096 534907.1875 71.086273 109152.523438 72.044991 92300.570312 72.081467 673429.0625 82.321404 133558.5625 84.081543 230379.859375 85.10157 110129.789062 86.254753 65544.171875 88.087433 11698347.0 92.54969 187287.375 92.555618 136975.609375 97.076286 462506.75 98.060493 278597.0 108.065086 66314.742188 113.071098 1244751.75 116.0709 507410.21875 137.36911 62549.476562 140.118027 286972.78125 141.065552 114882.59375 141.102264 753480.6875 142.133774 1588332.5 144.174606 956682.6875 156.174911 328120.96875 158.11824 134080.796875 158.128601 9783531.0 168.113266 142423.125 170.190964 69908.109375 184.206146 362486.21875 185.209641 858187.5625 186.123413 805841.375 186.21196 445413.1875 196.205765 9354637.0 198.207245 271089.21875 198.221359 16830826.0 210.639359 69608.125 223.216583 278563.9375 224.201019 209511.796875 225.326706 85561.4375 238.226944 148115.96875 239.211548 289603.5 240.196075 114182.1875 240.217987 77778.882812 240.243134 2893888.75 240.267975 116492.59375 241.202179 108051.859375 241.226944 2669334.75 242.160019 181882.890625 242.210968 22935596.0 242.262939 196682.5625 259.23819 201822.0 267.20517 201328.734375 270.314758 144816.25 282.315399 150221.21875 283.285065 86403.210938 284.232819 4234595.0 284.25827 90319.757812 285.301178 1224645.0 288.160034 90639.398438 311.278259 410159.71875 329.208282 448016.5625 329.227875 219939.453125 329.290283 62262924.0 329.358246 2266122.75 329.813477 129551.28125 330.317932 296706.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016348695 PEPMASS=351.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Nonanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C17H36N4O2/c1-4-5-6-7-8-9-10-14-21(3)17(19-2)20-13-11-12-15(18)16(22)23/h15H,4-14,18H2,1-3H3,(H,19,20)(H,22,23)/t15-/m0/s1 INCHIAUX=JPHUDDFIWLQWNL-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348695 SCANS=5668 55.419971 1888.400513 57.224548 2139.943359 59.371948 1817.386353 75.720238 2361.711182 92.550774 8358.586914 93.042686 3494.32373 99.246178 2395.201172 102.518204 2492.796143 108.315002 2318.5625 110.068817 3700.811523 135.05275 6696.720703 138.052399 2856.770264 146.73761 2589.800781 152.932526 2509.345703 160.453323 2269.450928 167.013565 12571.637695 180.110199 3954.721436 190.095001 33770.910156 196.205658 3904.856934 203.001923 2589.800537 208.10524 6626.32373 218.187225 10540.375 236.198013 10081.701172 255.286728 3390.096924 260.209625 3435.480225 261.19342 8219.924805 263.208954 117121.421875 264.192902 462487.1875 281.218414 5129.149414 288.204346 13403.568359 305.267822 2941.036621 306.177917 5575.87207 306.214539 193876.609375 310.142303 7718.943848 310.180542 38181.726562 315.249939 2890.005615 333.261841 179972.109375 334.245087 7932.940918 351.272369 377720.15625 351.351807 15967.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016348696 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Nonanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-4-5-6-7-8-9-10-13-20-15(16(22)23)12-11-14-21-17(18-2)19-3/h15,20H,4-14H2,1-3H3,(H,22,23)(H2,18,19,21)/t15-/m0/s1 INCHIAUX=PHNLMOCADRVZFY-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348696 SCANS=5669 55.94207 6624.043945 62.934849 7099.849609 67.110588 6172.517578 67.751808 6202.225098 69.201233 6679.394043 70.065819 149962.921875 71.061157 23981.865234 71.086327 10807.578125 72.081558 37554.242188 82.321289 8270.796875 84.081161 7724.210938 88.087433 630192.9375 92.55352 11246.681641 97.076447 26688.572266 98.060532 17457.070312 113.071159 68244.945312 116.070763 41225.902344 140.118011 13790.320312 141.102173 38626.210938 142.133713 76112.5 144.174393 51639.648438 149.65213 6893.66748 156.174622 49342.042969 157.178223 89004.304688 158.12854 577735.3125 158.181366 31633.197266 170.190262 18367.025391 171.192993 38752.945312 184.20575 1074272.0 185.135681 58123.417969 185.175034 17824.294922 185.209213 2960138.75 186.12323 41650.3125 186.139053 87450.59375 186.212662 1768651.0 187.151093 39302.449219 188.154556 45242.441406 196.179245 10417.933594 196.205765 558264.0 198.221359 1047255.5 214.216309 11472.011719 223.216415 25346.222656 224.20253 12568.938477 239.212524 20273.712891 240.242935 214055.046875 241.226669 158449.359375 242.210953 1354636.5 267.205475 15979.532227 269.303619 19625.169922 284.232605 264232.0 285.301086 70081.664062 311.280945 18607.728516 329.290344 3445366.75 329.379028 3506411.5 330.883514 8077.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016348697 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Nonanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-4-5-6-7-8-9-10-13-20-15(16(22)23)12-11-14-21-17(18-2)19-3/h15,20H,4-14H2,1-3H3,(H,22,23)(H2,18,19,21)/t15-/m0/s1 INCHIAUX=PHNLMOCADRVZFY-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348697 SCANS=5670 61.95211 62226.945312 62.159 56172.320312 70.062073 92261.15625 70.065857 2143456.25 70.069603 130628.382812 71.050163 77528.929688 71.061096 534907.1875 71.086273 109152.523438 72.044991 92300.570312 72.081467 673429.0625 82.321404 133558.5625 84.081543 230379.859375 85.10157 110129.789062 86.254753 65544.171875 88.087433 11698347.0 92.54969 187287.375 92.555618 136975.609375 97.076286 462506.75 98.060493 278597.0 108.065086 66314.742188 113.071098 1244751.75 116.0709 507410.21875 137.36911 62549.476562 140.118027 286972.78125 141.065552 114882.59375 141.102264 753480.6875 142.133774 1588332.5 144.174606 956682.6875 156.174911 328120.96875 158.11824 134080.796875 158.128601 9783531.0 168.113266 142423.125 170.190964 69908.109375 184.206146 362486.21875 185.209641 858187.5625 186.123413 805841.375 186.21196 445413.1875 196.205765 9354637.0 198.207245 271089.21875 198.221359 16830826.0 210.639359 69608.125 223.216583 278563.9375 224.201019 209511.796875 225.326706 85561.4375 238.226944 148115.96875 239.211548 289603.5 240.196075 114182.1875 240.217987 77778.882812 240.243134 2893888.75 240.267975 116492.59375 241.202179 108051.859375 241.226944 2669334.75 242.160019 181882.890625 242.210968 22935596.0 242.262939 196682.5625 259.23819 201822.0 267.20517 201328.734375 270.314758 144816.25 282.315399 150221.21875 283.285065 86403.210938 284.232819 4234595.0 284.25827 90319.757812 285.301178 1224645.0 288.160034 90639.398438 311.278259 410159.71875 329.208282 448016.5625 329.227875 219939.453125 329.290283 62262924.0 329.358246 2266122.75 329.813477 129551.28125 330.317932 296706.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016348698 PEPMASS=351.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Nonanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-4-5-6-7-8-9-10-13-20-15(16(22)23)12-11-14-21-17(18-2)19-3/h15,20H,4-14H2,1-3H3,(H,22,23)(H2,18,19,21)/t15-/m0/s1 INCHIAUX=PHNLMOCADRVZFY-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348698 SCANS=5671 55.419971 1888.400513 57.224548 2139.943359 59.371948 1817.386353 75.720238 2361.711182 92.550774 8358.586914 93.042686 3494.32373 99.246178 2395.201172 102.518204 2492.796143 108.315002 2318.5625 110.068817 3700.811523 135.05275 6696.720703 138.052399 2856.770264 146.73761 2589.800781 152.932526 2509.345703 160.453323 2269.450928 167.013565 12571.637695 180.110199 3954.721436 190.095001 33770.910156 196.205658 3904.856934 203.001923 2589.800537 208.10524 6626.32373 218.187225 10540.375 236.198013 10081.701172 255.286728 3390.096924 260.209625 3435.480225 261.19342 8219.924805 263.208954 117121.421875 264.192902 462487.1875 281.218414 5129.149414 288.204346 13403.568359 305.267822 2941.036621 306.177917 5575.87207 306.214539 193876.609375 310.142303 7718.943848 310.180542 38181.726562 315.249939 2890.005615 333.261841 179972.109375 334.245087 7932.940918 351.272369 377720.15625 351.351807 15967.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016348699 PEPMASS=377.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C17H32N2O5S/c1-2-3-4-5-6-7-8-11-18-13(16(21)22)9-10-15(20)19-14(12-25)17(23)24/h13-14,18,25H,2-12H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=YAXUOUWZDOVDMN-KBPBESRZSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348699 SCANS=5672 50.870258 14511.206055 53.682171 13903.198242 57.07106 27231.228516 59.314259 14262.422852 64.046707 23008.056641 69.119537 18749.783203 70.065857 18446.183594 71.082878 19049.417969 71.085983 95054.6875 76.022087 71630.960938 84.039818 42884.496094 84.044952 1074765.25 84.049004 18618.855469 84.05014 23735.525391 85.028923 39194.347656 85.101601 69488.773438 86.007057 19918.527344 86.060387 20435.017578 86.990799 42551.476562 90.975983 17231.324219 92.554337 21201.359375 98.060417 1274698.625 98.065697 29222.597656 102.055199 90473.804688 105.000717 125723.984375 105.467361 16855.599609 107.073143 65363.117188 108.07666 42781.359375 108.494667 16699.847656 109.076202 33413.445312 122.027061 341946.59375 126.102989 41707.71875 127.105812 29227.525391 130.049835 4787005.5 142.031967 702200.375 144.174423 170614.796875 170.026489 54730.882812 178.688354 19424.248047 182.190063 355884.0625 188.037369 2206523.5 204.158798 28776.966797 204.177307 36894.769531 205.182114 50568.992188 210.169174 51896.015625 210.184906 4589334.5 216.03212 237782.703125 228.195358 467803.46875 234.042679 3770783.0 238.121628 24223.091797 239.126892 32511.384766 256.135803 72408.757812 256.190277 11075810.0 271.318451 62537.390625 274.200745 225001.796875 292.169922 21823.705078 293.172546 73948.78125 297.217377 37560.496094 313.19339 36226.527344 331.204132 923801.9375 359.199707 212834.84375 377.210327 8112490.0 377.264679 1109851.625 377.311554 247446.453125 377.365082 257475.359375 378.384766 54104.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016348700 PEPMASS=377.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C17H32N2O5S/c1-2-3-4-5-6-7-8-11-18-13(16(21)22)9-10-15(20)19-14(12-25)17(23)24/h13-14,18,25H,2-12H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=YAXUOUWZDOVDMN-KBPBESRZSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348700 SCANS=5673 57.070862 11707.310547 58.996021 7072.84082 59.298401 5894.0 64.046669 6859.185059 70.06588 11257.800781 71.086288 27310.707031 76.022087 22572.474609 81.289963 6532.900391 82.165703 7056.23584 84.039787 12432.316406 84.044952 375245.65625 85.028893 10941.487305 85.101723 28908.701172 86.990471 20666.03125 92.258018 6252.679199 92.551643 14757.231445 97.99865 6641.381836 98.060417 424421.4375 102.055351 34890.429688 105.000908 36993.410156 122.027077 127761.289062 130.049835 1631513.25 142.020981 13569.753906 142.031967 245064.15625 144.174606 55131.519531 170.027191 24916.121094 182.19014 100834.148438 188.037399 742448.4375 210.184937 1516949.125 215.24733 13062.827148 216.031952 87483.523438 228.195404 125908.96875 234.042709 1270888.875 234.0905 8286.34375 247.074188 10812.816406 256.134338 26586.207031 256.190277 3797415.0 274.200348 94569.953125 305.118378 7305.78418 305.619141 9178.457031 313.194458 16346.751953 331.204254 345919.875 359.199738 72552.929688 376.702515 8249.990234 377.209747 2859520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348701 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C17H32N2O5S/c1-2-3-4-5-6-7-8-11-18-13(16(21)22)9-10-15(20)19-14(12-25)17(23)24/h13-14,18,25H,2-12H2,1H3,(H,19,20)(H,21,22)(H,23,24)/t13-,14-/m0/s1 INCHIAUX=YAXUOUWZDOVDMN-KBPBESRZSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348701 SCANS=5674 50.30711 2216.149658 61.684898 2395.806885 66.710426 2346.894775 69.898193 2158.258545 92.550003 9978.967773 95.060661 3880.186279 96.068207 2284.552002 109.07608 6466.613281 114.091652 3323.069336 117.069977 2540.802002 130.049484 3256.783936 131.382202 2350.870117 140.672531 2284.45752 144.008896 37513.980469 152.069229 4324.391113 152.081635 120522.484375 157.055283 2628.520508 191.134094 2368.293457 210.019012 6334.759766 228.029541 10959.53125 238.014587 3490.083252 248.167969 3606.849365 250.177689 8469.69043 256.024475 29126.3125 256.191254 3899.313232 278.172089 191253.25 296.183746 6024.453613 306.232788 16000.763672 319.197388 4996.808594 333.245056 11253.269531 365.007996 2618.735107 381.180847 37312.730469 399.191528 365175.09375 399.298737 11621.473633 399.388062 3072.187988 407.590393 2443.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016348702 PEPMASS=306.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Nonanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H31NO5/c1-2-3-4-5-6-7-8-9-16-12(10-17)14(20)15(21)13(19)11-18/h10,12-16,18-21H,2-9,11H2,1H3/t12-,13+,14+,15+/m0/s1 INCHIAUX=DHPLEPCJURQSBB-GBJTYRQASA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348702 SCANS=5675 55.055481 2986.124756 57.0709 13811.667969 60.045101 6797.175293 62.979149 5909.156738 62.98251 270636.65625 62.985329 4489.000977 62.98584 6329.833984 69.034241 3463.773438 70.065613 3274.785645 71.08622 40167.085938 72.045013 47443.644531 72.052711 8395.432617 74.060638 14294.474609 81.033943 4374.462891 84.045036 14006.064453 84.080902 3501.918701 85.028976 32365.615234 85.101593 29549.820312 86.060593 27353.140625 89.187469 3162.130371 92.548363 3587.286865 92.553383 7314.539062 96.044502 6683.518555 97.028671 10465.978516 98.060387 25429.1875 99.044083 5872.846191 102.055183 6596.835938 103.964378 2971.018555 109.028526 4653.024902 112.075996 6512.669922 114.055199 5401.80957 115.039337 6797.09375 126.055199 16008.513672 127.039108 16476.833984 130.086273 3498.528809 140.070496 9073.12793 142.158508 19483.050781 143.056931 5058.378418 144.065598 11753.553711 144.17453 78105.3125 154.159134 5573.035645 156.015732 3624.434326 156.174393 63507.066406 158.080643 20317.798828 162.076126 13623.829102 170.190186 12563.908203 172.169556 6616.786133 176.091522 29001.408203 180.174988 5865.353027 182.174774 7187.573242 182.189911 85035.414062 184.169724 18160.203125 186.184937 333400.0625 192.17485 4445.882324 194.189362 17094.429688 196.170013 9267.710938 196.204773 6625.209961 198.184906 631475.9375 203.164551 6775.587891 206.190186 12073.90332 210.184814 139152.421875 212.199936 28676.175781 214.179825 15635.69043 216.176895 10277.085938 216.19574 8252.503906 222.18483 117332.125 223.192581 5253.916504 224.200272 40478.925781 226.179672 10436.161133 228.195633 30900.826172 234.185028 9575.49707 240.194977 34447.625 242.210526 16854.158203 252.19516 94453.023438 258.206299 4558.181641 262.183777 16753.886719 270.175598 7109.763184 270.20575 364939.1875 288.148926 31168.070312 288.162964 19075.1875 288.216248 4576600.5 288.269501 31374.224609 288.28244 34587.519531 288.302917 13640.37207 289.163574 4613.802734 306.148163 339512.78125 306.189056 9748.334961 306.22644 629823.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348703 PEPMASS=306.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Nonanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H31NO5/c1-2-3-4-5-6-7-8-9-16-12(10-17)14(20)15(21)13(19)11-18/h10,12-16,18-21H,2-9,11H2,1H3/t12-,13+,14+,15+/m0/s1 INCHIAUX=DHPLEPCJURQSBB-GBJTYRQASA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348703 SCANS=5676 53.343941 2890.772461 57.070881 9571.362305 60.045139 9359.378906 62.230579 2925.637451 63.540619 3224.854492 67.427399 3125.960693 67.541481 3356.952148 68.330994 3228.457275 69.034576 4766.34082 69.898033 3881.123535 70.06572 5797.257324 71.086189 29506.037109 72.045067 36443.054688 72.053146 6094.793457 74.060631 14329.917969 81.033951 5453.981445 82.066391 4615.336426 83.04969 3204.977051 83.723373 3072.611328 84.045052 12329.648438 85.028938 19905.972656 85.101822 24600.525391 85.106483 4823.908691 86.060562 15011.522461 92.551666 8518.857422 97.028831 6903.586426 98.060539 14969.515625 104.208031 3293.46875 105.229889 3567.20874 106.892548 3465.751953 107.344307 3237.001221 109.029091 3425.975098 112.075607 5135.264648 113.980057 3867.448975 115.038887 4928.022461 122.50264 3480.002441 126.055038 13887.125 127.039177 10824.960938 136.22142 3773.532715 140.070679 6108.598633 140.554276 3621.382324 142.159073 14581.736328 143.057663 5941.146973 144.065506 14753.824219 144.174515 67130.453125 146.082581 4912.319824 153.748535 3591.078613 154.160141 4635.116699 156.174545 51494.695312 158.08107 13446.161133 162.076462 8489.899414 162.117447 3568.839355 170.189896 8311.631836 176.092117 20280.892578 176.105576 3660.167236 180.174057 5417.150879 182.189896 48299.03125 184.169022 22888.126953 186.139175 3740.578857 186.185043 246167.328125 187.014359 4382.248047 194.190247 10947.269531 196.169159 5150.715332 198.170486 5769.04248 198.185013 454729.4375 203.563858 3821.308105 206.190811 6810.999023 210.18483 117811.523438 212.200928 15595.101562 214.180359 5325.848633 216.195724 10662.679688 222.184891 105947.039062 223.193665 4201.931152 224.200516 39985.855469 226.17984 10946.368164 228.19516 30051.527344 234.184738 9886.507812 240.195374 27809.949219 242.210846 17782.558594 252.195343 78910.859375 253.590363 4234.840332 258.204468 4157.354492 270.17569 4420.751465 270.206024 282800.5 288.149445 23400.181641 288.163605 15708.311523 288.21637 3228232.25 288.269806 19296.910156 288.283112 23837.089844 288.301422 7569.067383 306.226898 786264.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348704 PEPMASS=306.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Nonanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H31NO5/c1-2-3-4-5-6-7-8-9-16-12(10-17)14(20)15(21)13(19)11-18/h10,12-16,18-21H,2-9,11H2,1H3/t12-,13+,14+,15+/m0/s1 INCHIAUX=DHPLEPCJURQSBB-GBJTYRQASA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348704 SCANS=5677 57.070801 31695.443359 59.414829 6657.26416 60.045109 19097.257812 66.06356 6597.810059 69.033852 23804.511719 69.070343 8170.866699 70.065712 16132.882812 71.083031 8319.851562 71.08625 91856.945312 72.044861 114739.054688 72.052422 26446.84375 74.060722 36567.917969 74.405647 6184.928711 81.033913 9312.070312 82.065361 8973.960938 84.044968 41007.449219 84.282433 7226.213379 85.028969 88567.953125 85.101723 65476.6875 86.060631 58943.371094 88.67923 9087.466797 92.549103 10376.652344 92.554108 8272.345703 93.611382 7057.431641 93.813828 6838.126465 96.044662 17049.927734 97.028473 27581.089844 98.060417 52756.367188 99.044098 27281.832031 102.055191 10235.005859 102.301781 6867.112793 110.060371 18176.576172 114.054749 12625.887695 115.039352 13388.663086 126.055153 46600.71875 127.038902 49070.09375 140.069656 17125.259766 142.158859 42570.863281 144.065689 38781.644531 144.174515 162494.03125 146.081314 8649.140625 150.91362 7107.801758 154.158737 21891.691406 156.174561 173894.8125 158.080841 34649.0625 162.076645 38150.011719 168.174698 14695.164062 170.190186 30165.126953 172.16954 14310.116211 176.091797 81562.023438 180.174774 16126.958984 182.190018 177437.15625 184.169327 30093.107422 186.185059 921730.375 194.189606 45771.117188 196.169571 20326.353516 196.206161 14818.637695 198.185013 1706814.25 200.200897 10225.859375 203.164093 9431.442383 206.189911 21261.638672 210.184967 366958.84375 211.194336 8337.334961 212.200119 58705.21875 214.180817 36397.535156 216.195816 20396.572266 222.184952 312014.78125 222.206985 8846.144531 223.193665 16196.108398 224.20076 104393.734375 226.180099 37452.308594 228.195175 79515.171875 234.184753 29177.498047 240.195663 92732.632812 242.210663 60478.226562 252.195526 218283.046875 258.204437 12334.1875 270.206024 893037.9375 288.13031 27049.017578 288.14917 83691.46875 288.162994 47455.3125 288.2164 12116144.0 288.26944 88903.351562 288.282593 91974.34375 288.302948 29058.548828 297.923706 8813.887695 303.360199 8981.742188 306.226898 1644358.25 306.283386 21110.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016348705 PEPMASS=434.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N3O6S/c1-2-3-4-5-6-7-8-11-20-14(19(27)28)9-10-16(23)22-15(13-29)18(26)21-12-17(24)25/h14-15,20,29H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28) INCHIAUX=HCYBLTZMOXITOG-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348705 SCANS=5678 56.266541 2528.81958 56.688309 2871.167969 58.995861 7634.681152 59.03973 2359.255127 71.086082 9073.28418 76.017967 5993.985352 76.022202 110301.507812 76.040047 4651.94873 77.858017 2945.922852 80.049667 2882.668457 82.815948 2699.813965 82.957062 2606.495117 84.044937 111760.234375 84.049309 2116.532471 85.101601 7728.441406 86.990494 4601.30957 92.54921 3277.982422 98.060341 52762.515625 104.141319 3041.525879 112.077072 3686.166992 114.037163 3800.739746 116.016632 92977.242188 130.049835 461687.03125 130.057693 6003.756348 137.899017 3885.606445 142.032013 287722.40625 144.011215 88285.414062 144.174759 30521.582031 162.021683 386668.4375 170.026794 138684.625 179.048203 507979.09375 182.190216 21896.462891 188.038071 28581.132812 188.054306 5721.057617 198.220779 6427.871094 199.05336 54414.765625 210.184921 232064.734375 216.031937 10342.435547 227.04805 31356.755859 228.195679 5665.376953 245.058624 268579.6875 252.243057 5785.804688 256.190247 1546014.25 262.184418 7257.814941 272.167145 5680.285645 273.053589 51408.339844 281.827362 4191.196289 291.063965 223377.90625 297.2164 3501.041992 300.204041 3239.958984 313.194183 8315.709961 327.327545 3698.921631 338.377747 6163.900391 359.198975 56615.121094 367.613403 3189.082031 372.141815 3084.059082 377.209869 7416.006836 416.219971 19569.824219 416.361755 7470.748535 434.231262 709294.5 434.386322 6182.585938 434.444977 30205.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016348706 PEPMASS=434.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35N3O6S/c1-2-3-4-5-6-7-8-11-20-14(19(27)28)9-10-16(23)22-15(13-29)18(26)21-12-17(24)25/h14-15,20,29H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28) INCHIAUX=HCYBLTZMOXITOG-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348706 SCANS=5679 57.070499 21227.894531 57.261101 8285.856445 58.995739 14514.394531 69.864319 10155.541016 71.086288 23653.308594 76.018082 10596.650391 76.022202 281023.375 80.855843 10766.820312 84.044952 267653.75 85.10144 23406.359375 88.408577 10474.801758 92.548698 46480.144531 92.555077 34991.0 98.055496 12682.46875 98.060493 133155.5625 114.037292 12057.616211 116.016586 226714.296875 130.049789 1293301.125 130.058151 16469.978516 142.031982 734214.4375 142.048325 17251.900391 144.011276 221552.0 144.174591 94300.992188 148.205872 10392.121094 151.440628 10015.483398 153.065079 14350.670898 161.038239 10342.324219 162.021622 1036436.8125 162.73642 10568.700195 168.17453 21963.849609 170.026794 391437.46875 179.048187 1333976.875 179.396927 11552.063477 182.189835 53911.734375 185.038055 28683.544922 188.037262 81250.203125 188.05336 26851.679688 199.052994 141222.296875 199.071243 107487.320312 210.18486 644973.25 216.031113 19624.417969 227.048203 74114.40625 228.195526 19032.580078 229.364243 10356.608398 231.043076 388826.34375 245.058563 709167.9375 245.095566 13881.509766 256.190186 4100106.0 272.167999 24879.220703 273.053192 125984.148438 291.063843 555798.5 293.028503 10063.619141 294.231567 12866.494141 313.193298 29358.398438 329.046051 12467.458008 359.199554 155289.625 416.220184 54100.214844 434.231049 1960954.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348707 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-2-3-4-5-6-7-8-10-14-12(9-11-17)13(15)16/h12,14,17H,2-11H2,1H3,(H,15,16)/t12-/m0/s1 INCHIAUX=NCCPRMMFLFNCQL-LBPRGKRZSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348707 SCANS=5680 50.042549 2270.968506 54.043541 7441.666992 54.849369 2372.236816 56.047958 3082.230469 56.050308 22064.367188 57.068481 3640.875 57.070709 32644.125 65.544357 10391.677734 65.54734 2250.744873 66.600037 2522.333984 68.912727 2440.550537 69.070534 4615.050293 70.033737 2434.105225 70.066101 3984.144043 70.235733 2366.49707 71.086243 63589.875 73.011307 36816.46875 84.214256 2961.706299 85.097443 4012.950195 85.101738 49944.773438 88.454102 3189.124023 90.037697 238500.078125 90.043549 6524.577637 92.033257 3419.164551 92.552071 14295.834961 101.005814 5860.905762 102.055229 9052.96582 104.046257 3721.488525 104.053192 95264.578125 112.037971 2675.022217 118.032318 54715.304688 119.016342 26038.691406 136.042465 78297.445312 142.158813 13150.375977 144.163986 3558.307861 144.174606 68274.039062 170.190002 12146.070312 175.131195 12226.219727 182.190155 245748.171875 196.298859 3012.558105 198.22142 3579.92627 200.164276 4236.461426 203.522369 3425.290039 216.134552 26650.167969 216.143036 23385.240234 216.177765 3951862.5 216.211136 11381.129883 216.221634 30141.546875 228.19606 38951.675781 244.149857 4810.533203 244.173065 55583.734375 262.108429 11436.886719 262.125214 32558.347656 262.183228 4559233.0 262.229767 18286.705078 262.241364 31186.058594 262.257294 9538.760742 262.273865 5918.062012 END IONS BEGIN IONS TITLE=CCMSLIB00016348708 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-3-4-5-6-7-8-9-11-18(2)12-10-15-13-16-14-17-15/h13-14H,3-12H2,1-2H3,(H,16,17) INCHIAUX=LRBXIZTWICZPHE-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348708 SCANS=5681 59.286591 246214.34375 63.059559 1295521.125 68.050301 577399.4375 73.240807 327810.75 88.108727 309745.15625 92.550163 1167700.0 92.555519 340269.75 96.069313 752809.0625 97.076378 127806464.0 97.089127 741933.3125 109.076202 49651056.0 126.102814 834574.75 134.104614 344338.40625 152.585892 350360.5 156.174316 11181161.0 200.374741 352578.75 250.227463 3468337.25 252.188202 2886643.25 252.242859 489612480.0 252.28508 2376044.5 252.298157 3459324.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348709 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-3-4-5-6-7-8-9-11-18(2)12-10-15-13-16-14-17-15/h13-14H,3-12H2,1-2H3,(H,16,17) INCHIAUX=LRBXIZTWICZPHE-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348709 SCANS=5682 56.050308 446231.96875 58.292301 288765.25 63.059528 1572553.125 68.05024 779105.625 70.860619 340623.21875 80.151039 339613.3125 92.549957 694490.125 92.555069 406365.8125 96.064636 347039.40625 96.069702 924714.3125 97.059731 538816.3125 97.063522 1206254.375 97.076431 209039248.0 97.086487 1066279.375 97.089493 1291763.125 109.076263 85168600.0 115.516487 345654.21875 126.102631 1123810.375 156.174515 16946288.0 222.611069 390062.75 250.227585 5414233.5 252.188339 4125343.0 252.19957 3546805.75 252.242996 620362112.0 252.285461 3154970.0 252.298004 4065823.5 252.345276 598427.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348710 PEPMASS=274.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-3-4-5-6-7-8-9-11-18(2)12-10-15-13-16-14-17-15/h13-14H,3-12H2,1-2H3,(H,16,17) INCHIAUX=LRBXIZTWICZPHE-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348710 SCANS=5683 50.378201 1921.174683 51.037682 1781.479736 57.07058 2224.436523 61.011589 3078.992432 68.555923 3194.54541 71.155563 2012.606689 72.811523 1934.41272 75.026878 7609.631348 85.101837 2941.592041 87.02697 2146.719482 88.039772 22523.703125 92.552109 7926.07373 97.076591 6782.623047 104.053192 4366.678223 109.076187 23978.222656 114.054657 5380.673828 116.070587 3188.738525 117.069748 6863.369141 127.038643 2919.473877 130.04953 4170.900879 130.632477 2139.579834 131.016312 6715.099121 133.031601 33612.359375 138.102402 310159.71875 144.174866 3636.141602 145.032059 4644.692383 167.840988 2290.277832 170.190002 16486.203125 174.091537 2369.174316 180.174423 4050.018066 195.16893 2259.072021 200.164444 9837.551758 214.161682 3043.748535 214.180344 6863.95166 214.252243 8281.280273 216.17746 3478.877686 226.178772 12507.583984 228.176102 13198.321289 228.195938 9547.477539 229.125183 8489.391602 231.140305 6702.878418 242.151978 51409.058594 242.192856 4265.689453 242.776672 2522.752197 274.187225 252803.921875 274.22464 1535123.5 274.250885 44590.289062 291.589539 2485.378662 END IONS BEGIN IONS TITLE=CCMSLIB00016348711 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19(14)2/h12-13,15,18H,3-11H2,1-2H3,(H,20,21)/t15-/m0/s1 INCHIAUX=ZXAMXVGIHRGWLA-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348711 SCANS=5684 54.034901 30857.568359 54.089828 28062.666016 56.050449 49285.234375 61.556751 30021.066406 63.05983 65349.09375 68.050194 33746.738281 74.057137 56870.453125 82.012108 34286.636719 83.060944 1452091.625 83.065933 62972.582031 86.316017 34104.898438 88.039841 51139.855469 89.099327 31162.216797 89.941231 33950.304688 92.551872 173672.9375 95.061256 125354.328125 96.068626 2917972.5 96.074989 86355.773438 97.076439 6503052.5 109.076302 9752292.0 110.07151 503261.75 116.053963 38831.703125 123.055687 42837.320312 124.086983 5410961.0 125.070908 351681.9375 125.080704 70984.960938 125.09478 3561637.25 126.102577 1539749.375 127.981361 35754.6875 128.484573 30924.697266 141.065796 263147.96875 153.065704 2463090.75 156.174515 121987.65625 166.856796 35244.300781 168.522964 37839.542969 170.189819 460789.5625 194.189713 78232.703125 198.221588 50741.546875 200.164322 121434.679688 211.216507 160310.0 221.200363 98385.335938 235.215546 36806.53125 250.227173 103359.945312 252.18927 135482.703125 252.243027 25539862.0 252.28511 121322.289062 252.297638 155365.34375 252.313812 81725.46875 270.207458 36779.332031 278.222137 638925.8125 283.999939 37071.34375 296.162933 153343.25 296.17865 123780.539062 296.232727 28065886.0 296.324127 498838.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348712 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19(14)2/h12-13,15,18H,3-11H2,1-2H3,(H,20,21)/t15-/m0/s1 INCHIAUX=ZXAMXVGIHRGWLA-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348712 SCANS=5685 50.415169 18228.070312 54.034771 19779.400391 56.050362 23231.251953 59.71439 18475.726562 63.059811 26794.96875 71.277122 21624.970703 74.056847 32055.361328 81.045418 27367.316406 83.060921 665659.0625 92.548157 49167.167969 92.554359 65432.757812 95.06115 52586.300781 96.064034 39691.859375 96.068558 1483899.75 96.074982 35180.839844 97.076378 3035764.0 109.076233 4562852.0 110.071426 309813.375 124.086922 2639019.75 125.070831 160539.140625 125.094719 1676943.125 126.102577 772922.5 141.065598 133355.296875 153.065628 1194539.5 156.174515 65360.164062 170.189911 193500.984375 195.709579 25755.554688 197.756119 27164.65625 200.163132 27092.970703 204.72464 22068.136719 211.217804 53591.644531 241.347977 25054.515625 250.228302 23135.361328 252.188873 68366.625 252.242859 12431372.0 252.298172 91920.539062 278.22171 337295.34375 285.375854 22177.603516 296.232544 13941004.0 296.325623 297542.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348713 PEPMASS=218.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCSC INCHI=InChI=1S/C12H27NS/c1-3-4-5-6-7-8-9-10-13-11-12-14-2/h13H,3-12H2,1-2H3 INCHIAUX=DTIAGVRAUDTXKV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348713 SCANS=5686 53.22607 9509.875977 53.438919 10969.447266 69.602272 10746.272461 70.929787 8745.438477 74.019173 11461.59668 75.02697 6244367.0 75.035637 34953.664062 89.2911 10093.430664 92.550873 19614.755859 109.101509 12105.384766 156.173889 21689.742188 158.190414 44677.417969 170.19014 75599.757812 173.128265 27698.332031 186.735886 11535.494141 200.200485 26797.044922 205.284988 12012.40332 218.193359 1262228.75 218.210938 65913.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016348714 PEPMASS=218.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCSC INCHI=InChI=1S/C12H27NS/c1-3-4-5-6-7-8-9-10-13-11-12-14-2/h13H,3-12H2,1-2H3 INCHIAUX=DTIAGVRAUDTXKV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348714 SCANS=5687 51.967098 20087.289062 54.514751 26108.966797 75.018143 111344.507812 75.02697 16271331.0 92.550888 129697.085938 132.574142 26782.474609 158.190048 239816.265625 170.18988 204340.078125 187.387985 29357.382812 218.193375 3632907.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348715 PEPMASS=257.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C15H32N2O/c1-3-4-5-6-7-8-9-12-16-13-10-11-14-17-15(2)18/h16H,3-14H2,1-2H3,(H,17,18) INCHIAUX=VCFCDEQUXMPXQT-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348715 SCANS=5688 50.64782 124395.460938 56.57135 132315.828125 58.69791 114119.789062 60.04504 167011.328125 63.703178 128742.789062 64.313583 257121.84375 72.045052 2373174.0 72.081497 3471931.25 72.084457 79085.3125 84.081177 144396.0625 85.101883 150306.25 92.55188 495724.21875 110.099327 141931.75 113.427299 130762.390625 114.091522 39395964.0 114.107857 301497.03125 114.425262 150146.1875 117.457039 163590.46875 121.209663 152676.828125 144.174408 1517961.125 156.174469 447426.0625 198.221344 17923056.0 210.220795 433948.6875 211.224701 4581668.0 240.231583 1311225.125 257.233551 5415444.0 257.258057 134863072.0 257.313995 979463.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348716 PEPMASS=257.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C15H32N2O/c1-3-4-5-6-7-8-9-12-16-13-10-11-14-17-15(2)18/h16H,3-14H2,1-2H3,(H,17,18) INCHIAUX=VCFCDEQUXMPXQT-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348716 SCANS=5689 51.779259 14332.882812 53.398239 17334.400391 54.81012 13915.236328 59.976669 13994.113281 60.045109 43086.648438 64.313332 55238.242188 65.786957 14578.245117 71.661697 14700.72168 72.041267 24936.917969 72.045067 307623.78125 72.081429 503262.96875 72.084618 11079.890625 77.68177 19007.439453 85.536758 15877.15918 92.549553 52773.980469 92.555496 34033.078125 94.233124 16652.681641 101.160744 20485.34375 110.240837 20020.121094 113.788071 17889.621094 114.07505 29727.443359 114.091476 6132113.5 115.701462 18436.181641 141.171707 19738.492188 144.174469 270263.875 150.03688 18401.900391 156.17485 56275.40625 179.15802 18801.822266 198.221283 2639902.75 199.67804 21729.835938 210.221237 29622.310547 211.224686 286892.6875 215.513214 18939.521484 216.78183 21032.611328 240.231613 246401.921875 257.200928 127746.539062 257.258026 22025782.0 257.313629 169049.390625 257.331116 60826.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016348717 PEPMASS=279.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C15H32N2O/c1-3-4-5-6-7-8-9-12-16-13-10-11-14-17-15(2)18/h16H,3-14H2,1-2H3,(H,17,18) INCHIAUX=VCFCDEQUXMPXQT-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348717 SCANS=5690 56.722641 2103.016602 60.901249 1691.276733 75.026909 1893.079224 84.081383 30957.730469 86.5345 2316.677734 92.549789 7402.520508 111.595253 2448.630371 112.075562 3790.933838 114.091583 23184.787109 117.06974 4750.932617 131.577927 1747.173706 143.117737 208612.984375 143.127213 2977.777344 143.12944 5093.879883 170.853577 2181.880859 173.854706 2069.33667 202.161285 2847.585205 206.323975 2207.47583 221.753586 1967.09314 247.178192 3278.11084 279.206482 86961.898438 279.239502 472852.1875 279.266052 6806.589355 END IONS BEGIN IONS TITLE=CCMSLIB00016348718 PEPMASS=202.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCO INCHI=InChI=1S/C12H27NO/c1-2-3-4-5-6-7-8-10-13-11-9-12-14/h13-14H,2-12H2,1H3 INCHIAUX=IDZOHVAPJPJOIV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348718 SCANS=5691 50.553181 235687.203125 50.55526 90116.625 55.477921 58051.953125 55.72403 66574.398438 57.07074 226056.46875 57.084129 67631.929688 58.06601 645797.25 65.66552 63666.875 68.455399 56858.085938 71.086327 324443.46875 72.081367 102103.203125 74.373581 55598.539062 76.076332 922179.25 85.101562 409418.28125 92.552452 212007.140625 108.67823 64119.605469 116.082733 64568.175781 127.926819 67516.390625 131.674179 65744.257812 144.175049 115360.320312 156.174332 963687.1875 184.20575 3624184.25 202.143326 146816.09375 202.165848 305351.71875 202.176834 796783.5625 202.185028 542493.375 202.216217 108080168.0 202.247604 669239.375 202.25528 799724.25 202.266617 229053.921875 202.277618 134894.453125 202.299423 110079.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016348719 PEPMASS=202.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCO INCHI=InChI=1S/C12H27NO/c1-2-3-4-5-6-7-8-10-13-11-9-12-14/h13-14H,2-12H2,1H3 INCHIAUX=IDZOHVAPJPJOIV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348719 SCANS=5692 50.553219 1499268.875 55.197731 201696.609375 57.070599 1738179.375 58.065948 5297121.5 71.086166 3334266.5 72.08136 514857.3125 76.072121 494737.90625 76.076363 8158735.0 85.101646 2414059.0 92.548714 703772.0625 92.554787 458944.6875 144.174561 998115.0 156.174515 6439245.0 184.20575 27359690.0 202.143173 590091.25 202.165878 1558680.125 202.176697 5434227.5 202.185074 2892061.75 202.216248 704606656.0 202.247574 4602738.5 202.255234 5179950.0 202.266983 1658628.25 202.278625 980502.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016348720 PEPMASS=215.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCN INCHI=InChI=1S/C13H30N2/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14/h15H,2-14H2,1H3 INCHIAUX=SXULAVGVFOAGJH-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348720 SCANS=5693 50.761688 23792.380859 53.377239 22087.056641 60.566238 22860.5625 66.526962 24079.398438 71.086357 52180.742188 72.068489 40037.132812 72.073097 148153.265625 72.074821 101792.78125 72.081451 19838452.0 72.088173 127107.75 72.089699 139755.90625 72.092087 52827.832031 78.892189 24480.726562 84.081963 61617.128906 85.101784 39404.207031 92.549263 144794.65625 92.555618 43195.058594 113.548439 26947.824219 115.705093 26991.916016 118.963676 30328.478516 119.774078 25081.464844 131.671555 29544.544922 144.174454 516919.375 152.116623 25615.542969 161.0383 27228.007812 184.206055 49312.476562 198.149948 51161.378906 198.162415 62602.582031 198.183105 277043.625 198.191742 191234.203125 198.221298 37794492.0 198.251755 237594.890625 198.259079 272646.46875 198.270203 76893.664062 198.28064 42127.5625 200.097702 29528.314453 215.247757 10437604.0 215.290131 72927.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016348721 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Nonanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCC)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-3-5-6-7-8-9-10-11-16-14(15(17)18)13-19-12-4-2/h4,14,16H,2-3,5-13H2,1H3,(H,17,18)/t14-/m0/s1 INCHIAUX=OTIISFHYMCXIFC-AWEZNQCLSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348721 SCANS=5694 53.18166 119677.179688 58.996029 150362.75 63.029781 154823.21875 64.589752 144216.546875 71.086197 142609.96875 71.21373 136770.28125 73.011337 32198790.0 73.028793 214936.4375 76.773949 139392.59375 82.456337 139863.609375 85.101852 188839.703125 86.99041 550844.625 92.548958 491351.3125 92.555107 364262.125 99.026573 740948.3125 144.174576 1983177.375 145.007935 860609.875 145.012985 598500.6875 145.023361 1807939.25 145.031586 94402056.0 145.055466 602954.0625 156.174759 712218.0625 168.173538 234987.578125 200.146606 3158558.0 200.164124 189063.0 202.162689 398680.21875 214.179977 2417051.5 242.193237 257195.625 246.130188 104126.039062 246.151825 2995483.5 274.267883 169298.828125 288.198517 30437060.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348722 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Nonanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCC)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-3-5-6-7-8-9-10-11-16-14(15(17)18)13-19-12-4-2/h4,14,16H,2-3,5-13H2,1H3,(H,17,18)/t14-/m0/s1 INCHIAUX=OTIISFHYMCXIFC-AWEZNQCLSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348722 SCANS=5695 58.995892 88496.28125 65.314941 49418.882812 69.148247 40785.71875 70.065697 59689.839844 71.086166 93732.460938 73.002968 77874.820312 73.01133 16673861.0 74.023743 40861.597656 86.990471 194819.0625 88.022049 72483.132812 88.039932 85748.1875 92.552834 62473.339844 93.386841 46066.542969 95.060806 78458.085938 99.026749 230067.71875 114.011238 57838.144531 133.033844 208302.25 144.174484 1066919.25 145.001038 102440.640625 145.007904 336083.71875 145.012558 264770.53125 145.031616 44543972.0 145.050613 233712.859375 145.055389 317091.78125 145.062302 108424.476562 156.174515 454824.71875 168.173599 77570.914062 172.756973 58513.484375 179.111618 51339.957031 200.146561 1664023.5 200.164703 137239.296875 202.162064 287557.125 214.179947 1286591.125 242.192993 166213.453125 246.151672 1436367.125 271.871033 51833.3125 288.198547 14743824.0 288.251251 126278.085938 288.26358 78559.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016348723 PEPMASS=310.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCC)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-3-5-6-7-8-9-10-11-16-14(15(17)18)13-19-12-4-2/h4,14,16H,2-3,5-13H2,1H3,(H,17,18)/t14-/m0/s1 INCHIAUX=OTIISFHYMCXIFC-AWEZNQCLSA-N PUBMED=Nonanal_Amine_batch5_P5_A2.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348723 SCANS=5696 92.553627 12094.797852 95.010986 11479.84375 96.068649 6648.572266 97.481163 2030.093384 104.135513 2081.686035 109.076042 3013.746094 117.070053 2258.083008 139.018387 10127.050781 167.013504 209257.640625 167.027985 5516.408203 167.080826 3062.243164 224.142838 4320.235352 236.161285 5771.178711 264.206909 6290.783203 266.257874 5691.625488 292.225739 4417.125977 310.180542 333704.0 310.244171 32542.236328 310.305115 4153.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016348724 PEPMASS=268.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO6/c14-9(15)6-8(11(16)17)13-10(12(18)19)7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=SVQRAHWQZYQCHF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348724 SCANS=5697 52.334332 1719.293579 91.053741 2164.550049 92.548424 2353.237061 92.553543 5002.10498 99.049911 2062.374512 100.039612 12002.1875 118.049728 4139.890137 123.044197 11277.301758 127.917343 2014.164185 139.038376 5159.693848 146.044647 25792.125 150.05423 4957.319824 176.070328 180205.34375 176.086197 4291.206543 176.106033 2278.04834 178.085556 2900.081543 181.04953 4256.973145 195.052277 20027.896484 222.075729 603137.125 222.100693 1446.383911 222.111176 9317.105469 228.893005 2006.85144 268.081299 174077.796875 268.128876 6820.339355 268.206085 6457.107422 268.262512 2733.275146 END IONS BEGIN IONS TITLE=CCMSLIB00016348725 PEPMASS=268.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO6/c14-9(15)6-8(11(16)17)13-10(12(18)19)7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=SVQRAHWQZYQCHF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348725 SCANS=5698 64.404404 1656.341797 92.550629 2735.345703 100.039528 7973.813477 114.132881 1703.481934 117.070374 2443.808105 118.050056 3082.056152 123.043999 7351.43457 134.018875 5194.896973 139.038788 2419.635254 139.777634 1958.255005 146.044388 18603.861328 152.967056 1893.038086 160.190948 1885.191162 161.060028 2452.898926 165.929321 2147.964111 170.778214 1824.123901 176.070297 107039.414062 176.086044 4064.766602 181.04863 2492.999756 182.515488 1821.31311 195.052261 13781.064453 222.07576 391710.375 222.111755 8678.208008 222.132706 2447.29834 237.2603 2155.268311 251.105423 3336.701416 255.284241 2346.400879 268.081268 56358.789062 268.128845 8802.18457 268.206482 9998.635742 268.297546 2763.365479 END IONS BEGIN IONS TITLE=CCMSLIB00016348726 PEPMASS=268.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H13NO6/c14-9(15)6-8(11(16)17)13-10(12(18)19)7-4-2-1-3-5-7/h1-5,8,10,13H,6H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=SVQRAHWQZYQCHF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348726 SCANS=5699 53.294071 1505.596069 70.120438 1797.332153 90.249031 1859.332764 91.054916 3982.798828 92.550293 2167.013672 100.039703 52503.179688 118.049927 15862.083984 123.044189 41825.335938 134.018829 5385.748047 146.044662 101045.53125 146.056427 4327.827148 149.046997 8408.181641 150.054688 38603.578125 163.844177 1928.234131 176.070404 8349.804688 176.106583 3190.239746 192.101883 2207.216553 195.05246 107879.492188 222.075775 104770.304688 222.111832 7728.702637 227.071228 2912.398193 251.105789 2833.512451 268.081909 31080.501953 268.129272 14060.280273 268.205872 8941.293945 268.264038 3345.755615 268.299408 2501.382568 283.266235 2024.607056 END IONS BEGIN IONS TITLE=CCMSLIB00016348727 PEPMASS=270.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H15NO6/c14-9-2-1-7(5-10(9)15)3-4-13-8(12(18)19)6-11(16)17/h1-2,5,8,13-15H,3-4,6H2,(H,16,17)(H,18,19) INCHIAUX=BGFASZJEEPJYMU-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348727 SCANS=5700 56.022449 1999.432861 57.765251 2237.695068 60.83144 1719.957275 61.479279 2055.984375 71.570137 2050.695068 75.379898 2036.211914 85.82579 2327.252686 90.055603 20606.947266 91.054878 2813.723633 92.550789 2780.549316 105.070251 69869.3125 107.049561 6214.062012 111.04422 17871.599609 119.049477 2491.047607 123.044243 4216.50293 135.033447 2443.393066 135.035614 1649.202759 135.043961 91723.875 137.05925 17612.896484 139.027725 5244.126953 139.030655 3819.189697 139.038834 197295.078125 151.050049 3114.154785 151.053238 2109.078857 151.062714 120309.695312 151.074982 6178.209473 152.070328 24966.25 153.05452 2884.874268 160.075592 9619.313477 161.059402 13236.978516 163.038818 49002.09375 178.073944 4641.375 178.086075 285793.4375 180.062836 2895.509766 180.101746 10886.490234 181.049286 186533.484375 196.096802 6711.622559 198.07309 5522.546875 206.081116 6492.944336 224.045761 7255.654297 224.091446 841552.5 224.138672 35197.636719 224.236389 2557.466064 270.035004 2569.871094 270.066193 5150.737793 270.09668 223996.109375 270.146301 54384.625 270.180664 3459.256348 270.243591 7399.277832 270.282623 5030.671875 270.314819 43636.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016348728 PEPMASS=270.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H15NO6/c14-9-2-1-7(5-10(9)15)3-4-13-8(12(18)19)6-11(16)17/h1-2,5,8,13-15H,3-4,6H2,(H,16,17)(H,18,19) INCHIAUX=BGFASZJEEPJYMU-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348728 SCANS=5701 51.900101 8505.946289 56.022091 17097.583984 59.753521 6868.810059 61.887581 6360.325684 90.055473 134901.5 91.054764 17085.306641 92.552963 12661.118164 93.034142 13634.213867 102.055313 14062.661133 105.07016 76842.015625 107.049477 25124.849609 111.044388 105487.640625 113.191467 7777.159668 119.049347 25859.279297 123.044731 38074.207031 132.080856 9741.652344 135.033356 13909.859375 135.043945 613414.6875 135.054367 20473.980469 136.0522 20173.183594 137.05954 119003.1875 139.038773 1333008.625 143.049225 20928.25 145.065231 9372.179688 146.044052 9830.49707 149.04776 10640.000977 150.054596 9669.355469 151.062622 1102773.875 152.070526 227465.734375 153.054306 30122.169922 160.075226 121275.695312 161.059418 100497.179688 163.024841 13484.474609 163.038742 346019.21875 163.074829 22391.449219 178.085999 2503879.25 178.118103 12076.225586 180.101639 102014.9375 181.049225 1225970.875 196.096832 87135.046875 206.080414 49980.375 207.065262 31982.173828 224.045609 60274.417969 224.054825 37767.667969 224.091354 8009527.5 224.128326 37626.554688 224.138657 100276.398438 270.09671 1708642.25 270.146057 44958.183594 270.245209 8315.922852 270.315918 41605.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016348729 PEPMASS=292.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H15NO6/c14-9-2-1-7(5-10(9)15)3-4-13-8(12(18)19)6-11(16)17/h1-2,5,8,13-15H,3-4,6H2,(H,16,17)(H,18,19) INCHIAUX=BGFASZJEEPJYMU-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348729 SCANS=5702 50.100311 1889.960327 56.050308 3448.215332 67.454933 2496.890381 70.065849 5128.365234 71.132347 1992.585571 82.065666 19816.181641 92.550667 6671.231934 93.361214 2347.189941 96.630348 2476.557617 100.076118 37952.1875 101.02372 23103.087891 102.055473 12099.890625 112.037041 4948.345215 116.070587 15097.401367 116.233299 2245.469971 128.070663 741040.8125 128.090317 6097.112793 144.065414 2611.763184 146.045227 2773.053467 146.069107 4614.625 146.08107 239084.4375 174.075958 249485.8125 192.08638 110143.125 192.104401 2900.850342 200.091095 2121.779785 203.031693 3159.963867 203.054596 3182.747314 220.057617 11749.589844 246.073425 16410.404297 246.096786 156922.6875 292.078583 263565.09375 292.103912 130480.390625 292.227051 9666.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016348730 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c10-6(11)2-1-3-9-5(8(14)15)4-7(12)13/h5,9H,1-4H2,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=DKBBFPFGARIDFF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348730 SCANS=5703 55.018761 4635.724121 56.050331 73847.304688 58.06583 1978.030884 59.3325 2362.488037 62.982498 10512.161133 73.029053 10080.149414 74.024323 43244.851562 74.054642 3411.524414 74.060707 247896.0625 74.097031 2872.738281 84.044861 24078.324219 85.028923 4679.485352 88.997864 4573.157715 92.553452 4093.424805 95.060448 5222.676758 101.023666 163207.453125 102.041237 8054.675781 102.05529 1251331.375 102.066017 5019.54834 102.069351 9854.294922 105.070137 8213.771484 109.026283 87002.1875 118.971779 34354.425781 119.034073 9860.635742 120.065613 434900.25 121.065453 3219.19751 126.05481 18580.363281 132.987259 32481.613281 134.018723 455508.96875 138.054688 12029.323242 148.034256 240097.671875 157.829376 2682.441895 160.981262 13151.966797 162.058868 5681.649902 174.05014 28970.701172 174.07579 17181.763672 175.095169 7275.546387 178.992416 346386.46875 179.008728 6319.543457 184.045074 2136.738281 184.060165 64504.8125 200.071426 2519.537109 200.093109 4031.075684 202.044785 389323.5625 202.070312 49983.6875 203.053696 4510.728027 220.055298 778726.5 220.080856 312521.25 220.100311 11193.110352 220.128784 3906.407959 220.169312 7389.719727 220.204712 23165.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016348731 PEPMASS=242.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c10-6(11)2-1-3-9-5(8(14)15)4-7(12)13/h5,9H,1-4H2,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=DKBBFPFGARIDFF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348731 SCANS=5704 54.375462 1839.166138 60.50835 2680.372314 60.52755 2808.763672 62.982498 33810.8125 68.050087 5193.648926 71.982788 3626.658691 81.045326 4337.477539 82.053627 4115.451172 83.060944 95368.773438 83.06591 4132.915527 90.977142 21200.962891 91.054642 3645.860596 92.551239 3794.840088 95.056 5497.984863 95.060783 307263.90625 96.044571 3104.706055 102.055527 6888.288574 104.992538 5786.396484 105.995819 5189.697266 107.06086 4722.624023 109.076668 3491.898682 112.087143 222949.890625 113.023666 4302.088379 114.055107 7547.441406 118.971672 7471.790527 122.071129 8272.749023 124.036972 11365.860352 124.08696 132434.0 128.034317 9969.109375 131.033783 4041.935059 132.06575 7111.244141 132.98703 6616.429688 135.002747 48100.105469 136.086792 32525.990234 137.070633 2701.289551 138.102386 37621.304688 141.0159 18087.089844 142.047333 18026.298828 146.070831 7046.253906 146.180206 2634.987549 147.019699 18709.617188 148.060303 8150.476562 158.963882 149280.09375 160.060074 32415.300781 164.052658 11476.019531 164.08168 1658533.625 164.118271 3702.267822 168.076599 105036.992188 174.030258 3843.855713 174.050537 3297.335205 178.992432 76847.625 180.007095 13926.195312 192.07637 13822.208008 196.107834 230515.4375 197.041885 129952.65625 200.974426 130916.351562 200.98909 3418.138184 201.072067 7452.960938 201.102173 16432.945312 202.044434 5213.501953 206.042297 9079.306641 210.087006 49539.699219 224.029861 5589.915527 224.052551 173612.796875 224.101624 9349.275391 225.036194 8843.233398 241.985275 8924.689453 242.03717 1207781.25 242.062836 625834.8125 242.086243 6582.333984 242.092651 18717.326172 242.112961 1191540.875 242.163452 4944.979492 242.244812 3138.074463 242.283524 13474.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016348732 PEPMASS=228.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C9H13N3O4/c13-8(14)3-7(9(15)16)11-2-1-6-4-10-5-12-6/h4-5,7,11H,1-3H2,(H,10,12)(H,13,14)(H,15,16) INCHIAUX=PJBDSGKFCWHWLW-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348732 SCANS=5705 51.026852 1567.637695 59.040119 1610.564331 74.633331 1946.324463 83.060966 3826.374268 92.550827 3939.580078 95.060883 33225.566406 111.044273 2443.20752 111.055733 1714.899902 112.086853 5125.347168 121.064987 3509.9021 137.059326 2319.896973 138.028275 1941.979858 138.102478 113243.53125 138.110641 2303.611328 150.052399 5055.009277 163.964966 4246.179688 166.029205 3506.82373 175.148621 1778.844849 182.092331 89971.875 182.108673 3193.141113 184.039581 15336.101562 210.124084 9574.855469 228.029739 39195.097656 228.097717 60921.828125 228.136948 3203.182129 228.195953 11677.100586 228.233597 14439.496094 228.268234 50946.4375 228.286209 1677.014648 END IONS BEGIN IONS TITLE=CCMSLIB00016348733 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)3-6(9(14)15)11-7(10(16)17)4-8(12)13/h5-7,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=LGJMPPSHFLXLTG-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:2501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348733 SCANS=5706 51.92379 1583.94397 54.040649 1697.706421 59.53159 1635.740356 64.203041 2063.858643 70.065727 7185.87793 77.157356 1847.21582 77.167801 1532.209229 78.876839 1489.693726 86.668823 1799.471436 87.040382 2202.347168 87.044563 25592.171875 90.645897 1940.484619 92.54834 4285.06543 92.553886 3843.785156 95.060982 2024.388184 105.064163 2848.400635 105.070251 37200.789062 112.075737 2413.147461 112.086906 4821.095215 113.071037 5108.490723 116.070778 66045.75 122.096527 10245.898438 124.086723 8935.74707 125.090157 5618.119141 130.066315 2907.422363 130.086441 10100.212891 134.51326 2042.514648 137.081924 3583.248291 137.562088 1994.027344 140.070389 2642.179443 141.102554 2428.958496 142.086151 4801.623047 158.080872 2482.697754 162.076096 27793.597656 176.029449 5998.158691 185.091675 20979.953125 188.091843 4467.700684 202.044769 5118.878906 202.087723 27838.103516 202.107101 78679.484375 207.050095 2633.631592 224.528564 2188.871582 230.082733 3179.637207 230.102081 13926.625 231.097412 15427.046875 231.134445 3325.083252 243.613846 2247.879883 248.051712 18683.462891 248.093536 6034.132812 248.112518 75688.914062 248.163605 10202.609375 248.19931 3097.548584 248.236786 106142.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016348734 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17) INCHIAUX=MUCWEAHFBIHWCX-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348734 SCANS=5707 51.196461 1613.733154 82.325867 1862.404419 83.060699 3220.57373 88.022018 12275.811523 90.037262 2264.738037 91.054626 13293.046875 92.550713 2993.558594 96.63118 2208.781494 104.070457 3540.171875 105.070267 4148.174316 111.984108 6508.583984 121.064911 117178.0 121.073799 4975.079102 129.994797 3419.905273 132.08075 16330.93457 132.958084 5632.649902 134.026993 45392.621094 135.043747 7400.609375 149.041107 3004.674316 149.059647 149094.78125 149.071808 5065.529297 150.968918 9559.110352 155.974121 37426.5 158.153854 6599.26416 173.984528 47327.164062 175.057098 8628.572266 177.073669 7043.362305 178.072952 1587.003784 178.085846 50021.730469 192.067856 2306.273438 192.083847 11353.353516 192.10173 50769.671875 197.000565 6882.805664 204.572952 2306.781006 208.26741 2020.175049 238.081207 675137.875 238.106628 27421.371094 238.14505 12999.079102 238.228378 15373.198242 END IONS BEGIN IONS TITLE=CCMSLIB00016348735 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17) INCHIAUX=MUCWEAHFBIHWCX-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348735 SCANS=5708 60.536221 2066.574707 79.054749 5423.967773 88.02198 17715.472656 90.037468 4775.682617 91.054741 24788.876953 92.552238 3154.213135 95.049553 2331.482178 99.044113 2409.152588 101.592201 1842.708618 103.55497 1995.926025 104.064247 4080.42749 104.070923 61894.222656 105.07029 16756.169922 107.049431 30392.962891 119.072807 2510.858154 121.06498 20926.476562 131.988495 2149.210938 132.080704 66352.0 134.026932 61070.066406 135.033173 3218.799072 135.043991 129396.625 135.054657 4598.031738 135.477554 1819.236328 149.042496 2737.19751 149.059494 17003.091797 151.057541 6667.540039 175.058228 5153.861816 177.074783 2025.217163 178.07399 1836.10498 178.086044 74590.898438 180.08403 2988.569092 192.065186 10729.728516 192.084946 12844.813477 192.101578 219057.421875 220.09787 2535.866211 238.088226 32206.013672 238.107727 42633.023438 238.1418 22376.03125 238.163071 2141.777832 238.22757 4494.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016348736 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O4/c17-13(18)7-12(14(19)20)15-6-5-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,15-16H,5-7H2,(H,17,18)(H,19,20) INCHIAUX=IYAJQFDGUSJMGD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch2_P2_F5.mzML:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348736 SCANS=5709 66.275818 2131.712891 67.578278 1779.858154 71.044434 1920.256348 90.217262 1982.329468 92.549347 2750.530029 118.050491 3511.82959 118.065323 5295.541504 132.080658 22748.117188 144.080521 13398.694336 146.047104 3619.758545 146.059906 64838.535156 146.071457 4252.268066 146.096069 12380.639648 156.102356 4775.380859 160.071625 7297.070801 160.48555 1995.054321 170.059799 5780.025879 174.092102 4414.299805 175.097397 2689.536377 176.101196 7988.536621 188.05304 4686.73291 188.07048 168389.765625 188.087906 4391.949219 190.056244 2130.439941 231.112488 15031.922852 277.117889 12252.257812 277.148712 8151.742676 277.174988 2734.067383 END IONS BEGIN IONS TITLE=CCMSLIB00016348737 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c13-8(14)3-1-2-6(10(17)18)12-7(11(19)20)4-5-9(15)16/h6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=YNTHUMGXCMDHSN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348737 SCANS=5710 50.275509 7865.212402 51.523041 8107.491211 55.019169 8971.765625 67.056473 7923.349609 71.049881 12293.938477 74.949707 8489.954102 84.044891 123299.148438 85.029007 84703.609375 88.039879 13951.710938 90.411659 9012.493164 92.551407 14822.796875 94.065903 11128.806641 95.013283 9512.943359 98.060379 205537.28125 99.044243 60153.253906 102.055191 67665.640625 103.039284 13093.980469 110.060066 12083.848633 112.076721 11297.34668 112.468063 8734.016602 116.070847 123006.695312 117.054871 16013.947266 122.05999 137548.671875 126.054916 302377.375 126.064247 15012.043945 130.04953 79026.6875 131.033722 102099.34375 136.039062 23405.732422 136.0755 232959.5625 140.070221 56330.660156 140.700836 8951.94043 144.053757 14663.745117 144.065338 481363.84375 145.049332 224687.671875 148.060257 56136.847656 154.049759 188072.75 154.086349 14315.322266 158.080582 63517.179688 162.075684 99275.3125 164.070312 390791.8125 164.084305 11633.181641 168.065277 1382955.125 172.044449 14066.047852 172.060089 721266.9375 172.075119 15027.713867 182.048157 52875.121094 182.080948 2552887.75 186.075806 202147.21875 196.061539 10636.991211 200.055099 349410.5 200.091537 367188.0625 200.107178 9345.396484 204.08638 247621.890625 210.075745 1340930.125 214.070801 92694.460938 218.066513 53892.113281 228.086121 1269903.375 232.080994 217838.296875 238.070618 16186.138672 246.044388 22875.376953 246.096741 3311563.5 250.091385 107511.015625 256.081207 24043.279297 274.091064 18819.564453 292.10199 2232587.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348738 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c13-8(14)3-1-2-6(10(17)18)12-7(11(19)20)4-5-9(15)16/h6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=YNTHUMGXCMDHSN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348738 SCANS=5711 55.018848 8071.642578 57.034698 4117.151367 61.523418 3589.216553 67.775169 3609.879395 71.049606 5628.274902 72.044968 3686.554932 84.040329 6597.625488 84.044891 77609.335938 85.028961 45449.679688 88.039864 7366.039551 92.551537 32285.734375 94.065628 6933.095703 98.054268 8304.675781 98.060387 112632.78125 99.044388 30012.03125 102.055367 38971.273438 103.039032 7963.153809 108.044128 7315.69043 110.06031 7979.838379 113.023537 5685.352051 116.070686 77733.039062 117.054497 9817.030273 122.060097 76735.992188 122.99791 4914.919434 126.054893 213615.53125 126.064369 8508.600586 130.049713 45479.765625 131.033859 57834.269531 136.039658 19436.212891 136.06543 8129.493164 136.07547 121481.304688 140.070343 21325.306641 143.215942 5022.52832 144.053711 10032.22168 144.065308 248711.484375 144.073822 4262.806152 145.037689 6043.365723 145.049332 164868.0625 145.05809 2504.230469 148.060333 27936.283203 150.073441 4545.827637 154.037201 4805.777344 154.049652 145743.859375 154.085739 7405.119141 158.081055 40985.535156 162.075867 55132.761719 164.070312 200467.171875 164.080505 4361.077148 164.084366 7060.598145 166.085922 5593.509277 168.065231 626274.0625 172.060074 498781.96875 182.047852 30279.931641 182.080917 1231878.25 186.075806 128619.726562 186.09256 5354.871094 192.064575 5959.214844 200.054993 269222.25 200.091431 230190.109375 200.110641 4935.685547 204.086411 157503.515625 205.596664 4150.634277 210.075729 495263.96875 214.070465 43492.988281 218.06546 35696.050781 228.086121 462148.4375 232.081131 147173.9375 238.069916 4787.557129 246.044022 14813.639648 246.096725 2159477.5 250.091644 82401.84375 256.081207 28467.759766 274.091766 11316.674805 292.101929 1123003.5 297.478973 4609.461914 END IONS BEGIN IONS TITLE=CCMSLIB00016348739 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c13-8(14)3-1-2-6(10(17)18)12-7(11(19)20)4-5-9(15)16/h6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=YNTHUMGXCMDHSN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348739 SCANS=5712 55.019119 3572.08667 55.252548 2300.093018 68.628563 2605.982422 71.049728 5221.717285 73.724533 2869.328857 79.284264 2364.438965 84.040253 4284.793457 84.044922 47154.292969 85.028954 31909.511719 94.065376 5601.817871 98.060432 70284.84375 99.044167 19441.667969 102.055511 20566.976562 103.03907 5828.290527 108.044701 4992.891602 112.403137 2630.448242 116.07074 54548.253906 117.054741 4380.327148 122.060097 68179.625 126.05497 84103.960938 130.049866 26572.326172 131.033722 25463.712891 136.039169 5578.460938 136.075378 80602.15625 140.070923 18305.240234 144.053787 6112.402344 144.065384 192999.40625 144.073929 3589.633789 145.049469 62237.886719 148.060715 16609.767578 154.049805 51855.792969 158.080765 19939.583984 160.094604 2854.856689 162.075607 33778.484375 164.055969 3484.7771 164.070358 166553.546875 164.084518 5946.05957 166.087112 4379.297363 168.065308 535893.75 172.044662 3994.071289 172.060104 199396.109375 172.075134 5272.367676 182.046341 13155.972656 182.081024 1040773.3125 186.075867 59217.28125 200.037155 6078.955078 200.055084 107720.773438 200.091553 130926.90625 200.105621 2965.535156 203.481003 3391.96582 204.086319 58343.144531 210.075806 494640.96875 214.070816 15194.175781 218.066238 14466.93457 228.086227 514013.5 232.081085 54897.519531 238.06897 3825.548828 246.096832 1258961.125 246.149567 9441.288086 250.091553 31440.423828 256.080078 9611.115234 256.711792 3000.08374 274.091888 4717.150879 292.102081 877210.375 292.16861 4779.493164 292.260895 4715.166992 END IONS BEGIN IONS TITLE=CCMSLIB00016348740 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c13-8(14)3-1-2-6(10(17)18)12-7(11(19)20)4-5-9(15)16/h6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=YNTHUMGXCMDHSN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348740 SCANS=5713 54.655628 4723.651367 55.018871 5011.27002 56.05061 4181.383301 59.610729 3692.275146 61.523312 5110.72998 61.54303 3850.27124 61.689861 4319.127441 63.930328 3766.675293 71.049683 8880.336914 72.243843 4246.137207 76.083267 4730.481934 77.417137 4032.596924 80.166649 4512.49707 82.065933 6740.312988 84.044884 98554.367188 85.0289 77164.820312 87.557518 4498.593262 88.03994 9442.106445 92.54908 6929.134766 92.554626 4744.812988 93.132874 4654.633789 94.065811 9239.863281 98.060333 171194.125 99.044403 46453.925781 102.055222 51031.824219 103.039291 13550.640625 108.044991 6759.925781 110.06041 13183.541992 112.075737 10329.541016 113.023407 6598.524902 114.056084 5051.464355 116.070732 120564.960938 117.054581 7159.697754 122.060013 112107.398438 126.054863 307462.21875 127.039711 5949.409668 130.049835 58147.402344 131.033768 90008.414062 132.080261 4329.839844 136.039429 27858.478516 136.075516 181212.890625 140.070404 44529.21875 144.053558 10017.831055 144.065338 360763.90625 145.049362 225569.140625 148.060562 31766.574219 152.011917 5183.969727 154.037003 7397.682129 154.049561 208127.6875 154.086044 8078.407715 158.080841 58256.339844 162.075546 69602.445312 164.070236 283577.78125 164.084473 7597.725586 168.065216 882117.375 172.060074 713051.3125 172.091202 6862.444336 182.047867 45994.789062 182.080887 1791040.25 182.113785 8220.645508 186.075745 186593.96875 192.065002 8978.849609 200.040512 5230.789551 200.054962 362070.375 200.09137 304546.65625 204.086273 221584.640625 204.105911 8097.359863 210.075714 700713.5625 214.070663 76811.65625 218.065399 50048.753906 218.100128 5009.532227 228.068665 10795.380859 228.08609 616258.6875 232.081177 215569.203125 238.070679 16243.010742 246.044449 24240.730469 246.096695 2986604.75 246.138748 14292.424805 246.149536 22332.189453 246.219345 4955.924316 250.091476 114431.046875 256.080719 33443.289062 274.091522 26223.744141 292.101929 1603268.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348741 PEPMASS=298.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C14H19NO6/c1-21-12-8-9(2-4-11(12)16)6-7-15-10(14(19)20)3-5-13(17)18/h2,4,8,10,15-16H,3,5-7H2,1H3,(H,17,18)(H,19,20) INCHIAUX=DYGUKDNRURVIDB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348741 SCANS=5714 51.656101 2037.425293 52.255821 2104.123047 53.547722 2135.634766 62.98209 2724.920166 69.547852 2117.405029 81.468109 2469.507568 91.054688 86254.617188 91.059647 1820.326782 92.552872 3346.541748 95.044067 4600.577148 95.049553 47701.179688 104.992393 3023.73999 110.071564 7285.268066 111.074806 4800.018555 114.05526 3106.649658 119.049202 179941.5625 119.055817 3031.908936 123.080254 13756.655273 136.051743 27347.642578 137.05954 24853.5625 148.060013 9101.583008 151.028107 4199.849121 151.042343 8629.805664 151.049667 23371.699219 151.055466 16416.896484 151.07515 3586027.75 151.100342 24204.828125 151.107468 7260.978027 151.114578 4062.082275 152.081375 4763.667969 154.222916 3162.646484 156.076126 4712.302734 157.080612 4470.103516 160.060059 6522.34082 160.073547 2673.898193 161.135986 5121.407227 166.085831 9980.538086 172.980057 2949.066162 174.997192 6630.650879 176.001755 7555.369141 193.008133 15736.631836 194.010941 17990.275391 198.087418 4936.67334 199.089966 8043.816895 204.936081 2575.421631 215.993607 4892.632324 235.092194 11575.345703 252.122833 32194.355469 280.118134 7348.589844 298.127869 616662.5 298.197083 11227.34082 END IONS BEGIN IONS TITLE=CCMSLIB00016348742 PEPMASS=320.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C14H19NO6/c1-21-12-8-9(2-4-11(12)16)6-7-15-10(14(19)20)3-5-13(17)18/h2,4,8,10,15-16H,3,5-7H2,1H3,(H,17,18)(H,19,20) INCHIAUX=DYGUKDNRURVIDB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348742 SCANS=5715 62.982239 4742.882324 75.523697 2690.27002 92.55159 9776.249023 94.836868 2656.34082 113.529083 2462.773926 125.019897 2699.458496 147.003281 3656.763184 151.074799 10356.941406 153.015808 17457.964844 165.641479 2752.583008 173.056946 11167.172852 174.997467 31455.53125 176.000961 60547.597656 177.001633 5871.74707 190.083618 14976.012695 193.008453 42660.175781 193.9935 3640.441162 194.011383 69147.007812 195.011749 5912.946777 214.990005 18834.646484 215.993027 24770.236328 258.109436 3299.979736 263.980591 3356.065918 264.986664 13495.574219 274.074249 4420.047852 274.104492 77623.695312 279.01944 3877.395264 302.028259 15254.800781 302.041962 13575.685547 302.099243 2221142.25 302.156281 11975.099609 302.170868 16740.482422 302.250946 3968.675049 306.463867 3046.218994 320.109802 680885.4375 343.12619 3610.256348 END IONS BEGIN IONS TITLE=CCMSLIB00016348743 PEPMASS=325.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C14H16N2O7/c17-11(18)6-5-10(14(22)23)16-9-3-1-8(2-4-9)13(21)15-7-12(19)20/h1-4,10,16H,5-7H2,(H,15,21)(H,17,18)(H,19,20)(H,22,23) INCHIAUX=DPPTZHGRWUVINN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348743 SCANS=5716 50.41349 1991.840088 62.284191 2155.900635 62.5172 3826.989258 68.192543 2522.209229 92.552597 7728.678711 101.699951 2480.247314 120.044357 6277.54541 158.059525 19735.726562 186.05455 7703.430176 204.065231 96497.328125 215.993637 2554.969971 224.070175 13938.822266 232.059921 84410.703125 242.080536 8888.323242 250.016266 9336.96875 250.028946 6294.775391 250.070404 1409965.625 250.123947 9100.267578 277.095062 3683.006836 285.091125 3092.428711 297.086029 16227.787109 315.096161 7243.398926 323.102539 7767.688477 325.115784 6828.512207 325.30838 3077.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016348744 PEPMASS=351.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O7/c19-9-1-2-11-10(6-9)8(7-17-11)5-13(16(24)25)18-12(15(22)23)3-4-14(20)21/h1-2,6-7,12-13,17-19H,3-5H2,(H,20,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=ATZXMOGDTCUEHQ-ABLWVSNPSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348744 SCANS=5717 51.015369 39591.429688 51.01754 15253.578125 56.574718 8756.878906 57.361759 7776.900391 71.022377 13765.93457 73.372269 10067.586914 75.380333 12550.595703 83.544029 10474.677734 84.044884 32469.123047 92.550423 22876.455078 94.901901 9383.270508 102.055107 31071.478516 112.039268 28907.955078 114.054932 45505.007812 115.054337 20054.089844 130.05014 20418.943359 132.080673 78650.742188 134.050003 23680.423828 134.059875 438460.375 135.309555 10664.744141 137.112839 10962.070312 140.033569 12579.273438 140.690247 13231.34082 142.065292 11036.330078 146.059875 280451.5625 148.061569 45224.363281 148.075439 1656081.0 158.044525 225583.703125 158.059784 265891.6875 158.071182 6237.022461 159.044312 18154.986328 159.066971 60560.492188 160.039612 60720.753906 160.075455 1210198.375 162.054672 5833472.0 162.082336 34720.996094 174.054657 17542.728516 174.078613 246439.59375 175.085938 14338.066406 176.070435 47182.195312 186.039429 94133.007812 186.054504 586448.5625 186.089264 21844.099609 196.075943 24566.888672 203.980453 19479.296875 204.025345 92420.9375 204.033936 90552.710938 204.065308 16784028.0 204.105484 117400.78125 204.139359 22888.662109 232.096054 137802.671875 241.095718 63689.996094 242.079773 15530.367188 248.403305 10986.90625 259.106323 32143.902344 266.05661 11561.242188 269.091888 51916.847656 287.10202 529622.9375 288.085175 63314.878906 305.112549 720081.6875 315.099213 13629.498047 351.117981 1357374.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348745 PEPMASS=351.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O7/c19-9-1-2-11-10(6-9)8(7-17-11)5-13(16(24)25)18-12(15(22)23)3-4-14(20)21/h1-2,6-7,12-13,17-19H,3-5H2,(H,20,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=ATZXMOGDTCUEHQ-ABLWVSNPSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:3156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348745 SCANS=5718 50.321289 2423.021729 51.015419 11937.886719 51.017521 3030.963379 52.815231 2827.380859 59.83939 3156.971191 61.461658 2393.6521 83.913971 3079.034668 84.044868 8696.87793 92.547348 3755.85376 92.553047 10685.214844 102.054993 8505.422852 112.039299 7099.463379 114.055031 10217.651367 115.054024 7322.105469 116.050232 3022.216309 117.057503 3566.42749 130.050293 4171.806641 131.048676 5811.640137 132.080246 16775.759766 134.050003 6548.521484 134.059921 128006.9375 140.033875 6140.446289 146.059875 54844.246094 148.062012 11666.382812 148.065857 9484.646484 148.075394 430908.15625 158.044617 55887.4375 158.05983 73577.78125 159.067261 23182.402344 160.039337 18419.507812 160.063599 7672.891113 160.075409 361880.8125 162.026291 12312.473633 162.054642 1716241.25 162.082443 8950.560547 174.055527 4789.983887 174.078537 119439.835938 175.087128 5431.009766 176.069809 12704.585938 186.039352 24484.716797 186.054443 151307.09375 186.091293 13976.517578 196.075592 10570.068359 204.003784 4627.421387 204.025467 34131.8125 204.033691 27091.113281 204.065277 4973911.5 204.105621 30619.429688 204.116821 14492.087891 204.139267 4256.263184 214.085938 4156.655273 226.085571 6508.203125 232.096207 61198.050781 241.096069 20714.423828 242.080688 9008.791992 259.105835 15303.958984 269.091217 10600.350586 287.10202 118584.46875 288.08606 31488.814453 305.112549 293408.09375 315.096863 4582.06543 351.117889 307645.84375 351.181 4468.727051 END IONS BEGIN IONS TITLE=CCMSLIB00016348746 PEPMASS=351.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O7/c19-9-1-2-11-10(6-9)8(7-17-11)5-13(16(24)25)18-12(15(22)23)3-4-14(20)21/h1-2,6-7,12-13,17-19H,3-5H2,(H,20,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=ATZXMOGDTCUEHQ-ABLWVSNPSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:3616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348746 SCANS=5719 51.255291 2100.737793 57.347 1920.878784 70.388382 2260.112793 83.662537 2597.447754 84.045273 2768.840332 92.550133 3809.125732 99.628143 2392.848389 109.399261 2446.30249 112.039742 3093.035156 132.080734 7334.525879 134.059799 46843.738281 140.033829 4067.270264 146.059875 21302.265625 148.062851 6059.751465 148.075439 152567.640625 148.087311 6506.799805 158.044647 17312.605469 158.059845 28445.751953 159.067657 7078.567871 160.038971 7010.852539 160.06488 1839.427856 160.075424 121000.875 162.044159 11273.893555 162.054642 562948.375 174.078461 32831.292969 176.070709 3053.149902 186.039276 7989.65625 186.054504 50859.074219 186.091003 2776.886475 196.07634 3000.489502 204.065247 1784432.5 204.11647 4623.013672 212.647537 2526.64502 232.096146 14103.40918 239.14711 2742.578125 241.096771 9213.178711 248.756866 2566.123535 259.10614 4981.237305 269.091888 5822.748047 284.02121 3804.030029 287.101746 37753.464844 288.084961 11419.338867 305.112427 105499.0625 351.117523 123403.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016348747 PEPMASS=351.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O7/c19-9-1-2-11-10(6-9)8(7-17-11)5-13(16(24)25)18-12(15(22)23)3-4-14(20)21/h1-2,6-7,12-13,17-19H,3-5H2,(H,20,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=ATZXMOGDTCUEHQ-ABLWVSNPSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348747 SCANS=5720 51.49279 3612.541016 57.07061 26370.53125 61.269131 4455.416992 70.029373 29509.076172 70.066017 6872.946289 70.939613 3925.537842 72.791344 4156.366699 74.097183 4660.300293 84.081146 21181.173828 88.039803 823553.0 91.054672 69053.3125 91.05986 4824.902344 92.551132 12388.433594 100.112358 94138.007812 103.054947 6487.340332 113.614212 4603.691406 114.037392 85297.101562 115.041054 29067.845703 120.080849 831648.1875 121.064911 45186.71875 126.091293 95841.78125 130.06488 35402.597656 131.048889 27946.140625 135.079605 5956.441895 144.071579 18489.652344 144.078278 40517.546875 144.08316 30746.544922 144.10173 5537643.0 144.120728 25021.529297 144.125488 37855.121094 147.0914 24196.208984 148.075577 17325.494141 151.075623 16439.785156 160.028305 6999.928711 160.032272 8990.432617 160.042389 614160.0625 161.045868 377187.34375 161.065491 5992.061523 163.074921 77020.40625 163.0867 7459.398926 172.075348 34013.8125 173.106384 5332.942871 175.074188 5097.658691 175.086334 510451.84375 176.069931 6820.897949 178.086136 19805.84375 180.089447 25912.716797 180.101562 1385398.125 182.060333 15837.882812 189.101791 32163.134766 190.085968 49234.207031 191.080841 31866.53125 192.084702 47595.25 200.051147 5740.508301 200.056396 4778.315918 200.070267 258429.890625 200.089111 6689.045898 203.079926 21373.986328 203.154099 84430.851562 206.081497 5876.105957 217.096909 80720.726562 218.080795 35241.011719 227.298004 4488.237793 228.065369 22459.992188 231.130646 9280.661133 231.148758 779272.625 235.082703 10871.467773 235.107285 559964.5625 239.574966 4623.507812 245.091583 94825.492188 249.121185 5996.358398 259.14389 12091.498047 260.09137 160649.0625 263.102051 34090.414062 263.174988 9575.525391 273.159302 14041.442383 276.177277 5460.763184 277.117737 88751.90625 278.1008 9943.594727 281.451904 6444.99707 291.169647 1688287.0 295.128235 116166.625 305.186523 4985.885742 333.179596 41408.667969 351.190643 2053288.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348748 PEPMASS=373.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O7/c19-9-1-2-11-10(6-9)8(7-17-11)5-13(16(24)25)18-12(15(22)23)3-4-14(20)21/h1-2,6-7,12-13,17-19H,3-5H2,(H,20,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=ATZXMOGDTCUEHQ-ABLWVSNPSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348748 SCANS=5721 53.583611 1886.804688 58.70929 1724.626465 66.317482 2064.997803 70.065598 1952.101074 115.189796 2254.116699 152.031509 3164.767334 170.041534 5697.602539 182.041794 4888.246582 198.052414 26409.109375 209.117416 2481.352295 212.430954 2231.564453 219.620193 2275.178711 226.048111 31311.800781 243.073608 9667.924805 264.417206 2417.762207 283.105103 4446.784668 300.372925 2855.740234 309.084656 8482.552734 351.272461 2832.467529 355.089233 80105.179688 373.099915 126014.070312 373.148376 4710.717285 END IONS BEGIN IONS TITLE=CCMSLIB00016348749 PEPMASS=373.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O7/c19-9-1-2-11-10(6-9)8(7-17-11)5-13(16(24)25)18-12(15(22)23)3-4-14(20)21/h1-2,6-7,12-13,17-19H,3-5H2,(H,20,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=ATZXMOGDTCUEHQ-ABLWVSNPSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:3218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348749 SCANS=5722 61.812229 1797.268066 62.63319 2054.915527 73.705353 1950.434692 74.171608 2137.186523 74.452019 1844.799683 75.825974 1935.53186 76.020401 2098.735352 76.472557 2468.70166 78.003143 1800.646851 78.814407 1990.706299 92.548828 2875.862793 92.553947 3543.303711 134.048508 2319.948975 153.401627 2339.414551 170.042145 3920.343018 198.0522 17684.632812 200.680176 2329.276367 226.04837 17953.302734 243.072861 7406.861816 283.105225 3752.559814 309.083771 7490.632812 312.696808 2395.51416 355.088684 38588.066406 356.643433 2161.012939 373.099762 104243.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016348750 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c13-9(14)4-2-1-3-7-12-8(11(17)18)5-6-10(15)16/h8,12H,1-7H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=WLNGAZDNYQFIDX-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348750 SCANS=5723 52.411789 3543.973145 57.633049 3890.380615 58.068371 4092.296631 65.325851 4055.362061 65.531036 7257.967773 68.666389 3718.602051 69.070587 67181.304688 70.067017 4134.350586 71.98262 8855.049805 73.065536 19495.263672 75.550598 4501.041016 79.054817 34967.714844 84.044907 129093.5625 84.832901 4324.799805 85.018967 13065.30957 85.028931 42004.585938 90.977226 32187.486328 92.549408 15056.166992 96.044693 23446.212891 97.06517 36043.1875 98.060257 9391.137695 98.076393 4689.193848 102.055298 31946.382812 104.335159 4128.340332 114.055077 68440.734375 114.091454 125401.460938 115.075256 27646.167969 130.049805 357734.34375 131.033661 29533.863281 132.1017 41042.941406 134.096725 10378.271484 142.049744 187390.953125 148.06015 60948.800781 152.106781 577305.5 162.09111 168394.0625 170.11731 46288.367188 180.101578 881090.6875 182.70192 4579.617188 193.926056 4443.317383 194.028839 6336.724609 198.112183 1139421.0 201.420929 4824.694824 204.614243 5024.803711 208.096436 230030.359375 216.122742 1582529.5 218.134399 4241.352539 226.106827 160104.40625 244.117447 9593.239258 262.128021 3899683.75 262.185791 25069.896484 262.251068 8589.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016348751 PEPMASS=284.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c13-9(14)4-2-1-3-7-12-8(11(17)18)5-6-10(15)16/h8,12H,1-7H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=WLNGAZDNYQFIDX-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348751 SCANS=5724 62.13522 2604.454346 62.982159 3647.36377 66.523369 5579.375977 71.982803 21176.675781 85.019112 19218.226562 86.015343 33878.289062 86.09639 8793.041992 90.977127 75509.84375 92.552856 12746.324219 96.437149 2817.731201 110.071602 24515.169922 110.640152 3066.515625 111.074188 13384.392578 123.533997 3079.616455 146.117996 19848.414062 147.120209 11028.094727 148.033844 5449.299805 152.080948 13909.083008 153.015366 6529.791504 153.084503 13598.594727 154.083618 27337.783203 156.076874 14946.540039 157.080215 17605.597656 157.090942 3375.94458 158.964035 23765.271484 174.997391 6835.384277 181.079041 6036.312988 188.157669 3493.52002 198.086807 15649.167969 199.090561 35236.890625 204.061584 4912.103027 207.956314 27256.486328 210.086792 3969.469238 211.089279 11757.182617 214.990265 18931.603516 215.993561 72861.851562 221.988831 5468.887207 238.104614 47186.039062 248.089188 4129.003418 266.023193 8220.454102 266.040253 21599.039062 266.052185 16519.291016 266.099365 3061821.0 266.146667 18761.376953 266.158478 24072.488281 266.191772 4565.254395 284.109955 280570.4375 284.144379 4875.769043 284.178009 52562.726562 284.329468 5786.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016348752 PEPMASS=371.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O7/c1-19-8-16-7-9(19)6-11(15(25)26)18-12(20)4-5-17-10(14(23)24)2-3-13(21)22/h7-8,10-11,17H,2-6H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/t10?,11-/m0/s1 INCHIAUX=MQIGSBIQZQUQQJ-DTIOYNMSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348752 SCANS=5725 55.018791 5276.512207 63.034439 2176.372314 68.050323 5018.606445 83.060692 3913.174316 84.044823 18089.568359 92.548393 11400.563477 92.554932 11145.742188 93.045097 3683.93457 93.173073 2720.651611 95.06073 18434.929688 96.044792 8323.302734 98.060959 3463.324219 107.068207 3318.108887 109.076408 14033.629883 110.059624 4009.108643 110.071487 497351.84375 112.087791 3305.232666 114.055153 63499.867188 116.070381 4953.835938 124.086601 8716.177734 126.102654 12221.425781 128.070496 55281.910156 129.228424 2935.907959 138.054642 27178.679688 138.065826 10831.400391 142.049713 293632.0 144.065445 3984.505615 145.049683 7555.0 146.070816 5219.777832 151.084457 2983.102295 152.068878 3999.043213 152.081573 143316.875 153.065582 13737.364258 156.065506 28361.177734 156.076553 429991.0 160.060654 9479.512695 162.019165 67242.109375 162.102539 9225.402344 164.067673 4612.260742 164.081589 106760.296875 167.020813 3210.843506 170.080185 5148.016602 170.092331 52300.570312 174.07579 150048.625 178.096725 4022.504639 180.076508 77210.460938 180.112366 15394.34375 182.091736 5484.531738 183.076477 12519.607422 184.00351 15154.788086 184.060181 739057.5625 188.091675 41249.941406 192.076324 23711.210938 198.073502 16871.845703 198.089706 66793.21875 210.086975 237870.484375 211.105164 18998.302734 215.128784 3320.939941 216.086456 18163.863281 222.122894 5358.717773 224.102249 33244.722656 233.137787 3734.919434 234.096664 86755.109375 240.987213 4300.708984 255.073563 3251.271729 277.128601 23813.011719 279.144806 15592.435547 281.160919 9010.952148 293.123566 90083.117188 303.109375 3050.212891 307.139191 13736.759766 309.156433 14539.253906 316.08783 8073.894043 321.080139 4893.203613 321.118622 147265.4375 325.150055 74594.273438 332.083679 16078.75293 335.134003 8256.150391 339.12912 420092.28125 353.144775 542987.5 371.155426 124986.15625 379.928162 2860.635986 END IONS BEGIN IONS TITLE=CCMSLIB00016348753 PEPMASS=371.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O7/c1-19-8-16-7-9(19)6-11(15(25)26)18-12(20)4-5-17-10(14(23)24)2-3-13(21)22/h7-8,10-11,17H,2-6H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/t10?,11-/m0/s1 INCHIAUX=MQIGSBIQZQUQQJ-DTIOYNMSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348753 SCANS=5726 57.437229 2840.641357 60.056271 3091.709717 68.050247 3350.506592 72.0812 4416.145508 76.783867 2581.473145 84.044922 18227.3125 84.143913 2699.072021 88.284782 4603.431641 90.977058 52514.828125 92.551529 15939.879883 95.06115 5131.960938 96.044746 12641.210938 96.06839 18081.460938 97.076424 6119.466309 98.060173 3292.080811 102.055794 2962.188965 104.992493 4070.030273 109.076233 181455.484375 109.083961 5346.899902 110.071457 7297.31543 114.055153 68441.789062 114.102364 4376.696777 116.070908 2894.879639 124.086884 47714.140625 125.0709 3433.494385 126.102539 88525.40625 131.128906 57839.523438 135.054825 3421.178955 138.054565 20162.953125 141.797516 2770.006104 142.049683 229469.65625 150.102646 16578.443359 152.08226 7797.798828 153.065613 87740.359375 155.372238 2808.549316 156.065262 5072.529785 156.076828 13320.370117 158.964066 8767.15625 160.06012 53751.644531 162.102402 28522.25 166.097778 6758.137695 168.112808 39014.046875 170.092087 365222.21875 174.075668 5563.329102 180.077469 5373.641113 180.112808 103407.382812 183.588593 3015.780029 184.06012 266930.59375 184.077408 6326.766113 193.432632 2876.015137 194.092117 26129.542969 197.139496 31847.464844 206.091553 16509.3125 210.086807 14824.395508 212.102539 104758.359375 220.933838 11988.477539 221.070297 6888.734863 224.102509 282269.90625 227.113754 24682.259766 234.949356 62427.480469 235.154709 5029.477539 241.128937 173815.171875 241.153961 6772.814453 263.149445 32512.734375 279.144623 10535.644531 281.15918 16855.945312 296.042053 4397.440918 302.937225 20317.652344 303.148529 4847.407227 307.138794 63283.410156 309.154633 62845.921875 325.149994 189073.6875 330.075897 16587.742188 335.133759 8679.369141 353.055145 9201.263672 353.144653 1380318.25 353.213715 6537.04834 353.235565 9884.498047 371.155212 533609.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348754 PEPMASS=371.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O7/c1-19-8-16-7-9(19)6-11(15(25)26)18-12(20)4-5-17-10(14(23)24)2-3-13(21)22/h7-8,10-11,17H,2-6H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/t10?,11-/m0/s1 INCHIAUX=MQIGSBIQZQUQQJ-DTIOYNMSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348754 SCANS=5727 50.150021 2927.915283 50.327 2130.022461 65.207237 2845.878662 84.044983 16605.785156 88.285057 4199.270996 92.551598 5233.04834 95.060913 3479.109619 96.044701 6753.162598 96.068512 14878.717773 97.07592 5391.771484 109.076263 133373.46875 109.082283 1883.678833 109.083931 4285.191895 110.071548 24610.066406 114.055199 59733.382812 119.471062 2839.335205 124.086937 33902.242188 125.071152 3709.32373 126.102539 66890.132812 128.070419 4128.67334 138.054749 16975.728516 142.049759 178697.65625 145.076035 3371.528564 150.1026 11924.896484 152.081299 12422.583984 153.065674 59728.582031 156.065308 7488.156738 156.076492 15835.249023 160.060272 45321.957031 162.102188 19546.167969 164.081573 9395.625977 164.929855 2754.211426 168.112717 29548.917969 170.092163 243192.359375 174.075546 7045.110352 179.124939 3616.114258 180.076202 9154.34082 180.112976 75035.0 181.108322 5788.589355 184.060226 255606.625 188.092422 6027.481445 194.092117 17887.904297 197.139359 19617.488281 206.091721 9711.591797 207.971344 19446.998047 209.10318 3118.145264 210.086716 12788.0 212.102646 67492.078125 220.080795 4929.91748 224.102646 218635.125 227.114212 4294.377441 234.09549 4976.178711 235.154465 4244.426758 241.110153 2720.057861 241.128998 122523.046875 241.153915 4838.008301 263.149445 16945.037109 279.144897 5347.27002 281.159271 13078.0625 293.123627 4535.45752 307.139252 45530.992188 309.155365 40744.339844 309.920654 11670.265625 321.120575 7604.504395 324.131256 4104.07666 325.149994 149427.265625 335.134918 9830.118164 339.128906 23603.097656 353.055145 8262.329102 353.144867 1119237.75 371.155426 424506.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016348755 PEPMASS=393.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O7/c1-19-8-16-7-9(19)6-11(15(25)26)18-12(20)4-5-17-10(14(23)24)2-3-13(21)22/h7-8,10-11,17H,2-6H2,1H3,(H,18,20)(H,21,22)(H,23,24)(H,25,26)/t10?,11-/m0/s1 INCHIAUX=MQIGSBIQZQUQQJ-DTIOYNMSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348755 SCANS=5728 56.398491 2398.058594 58.84856 2113.532471 71.763924 2220.580811 87.945084 2268.652344 92.551651 13438.859375 120.60289 2254.695557 134.244537 3122.060303 146.068314 3468.588379 149.902191 2427.262939 152.032013 3666.586426 175.047516 10106.154297 178.04718 13231.69043 192.073959 58356.746094 202.094742 3666.029541 206.041702 8950.674805 223.068481 9503.450195 224.029968 3433.921143 224.052246 67356.492188 224.072815 4702.963867 238.59375 2376.959961 242.063217 6536.09375 246.084274 36683.898438 249.094238 8436.654297 263.110626 33855.503906 303.144104 3564.913574 331.135834 17585.634766 347.132538 9819.433594 360.929138 2554.39502 369.516022 2968.23291 375.126556 453281.46875 376.260437 4156.469727 393.137543 73610.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016348756 PEPMASS=425.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H24N2O9/c1-30-19(29)14(9-11-5-3-2-4-6-11)21-17(26)13(10-16(24)25)20-12(18(27)28)7-8-15(22)23/h2-6,12-14,20H,7-10H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28) INCHIAUX=NLFPEHGIPNRZBN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348756 SCANS=5729 54.587421 17021.453125 70.029381 53955.675781 75.677383 22523.935547 82.065407 34880.382812 84.039757 27976.900391 84.044907 1157796.875 84.050133 37867.210938 85.028961 67974.632812 85.785637 26295.287109 88.039803 135872.703125 88.152512 23734.154297 91.054901 74061.460938 92.550087 37898.675781 96.044678 39582.683594 98.060349 57459.429688 102.05529 372142.90625 103.054764 73430.953125 105.936272 24032.121094 108.044617 53567.929688 110.060371 123074.21875 112.039162 37376.25 114.055054 58973.027344 120.080833 8243452.0 121.064796 305820.65625 124.03923 412166.21875 126.054916 168995.140625 128.070572 244225.5625 130.039993 46339.210938 130.049789 1038296.125 130.059799 31804.699219 130.065262 93411.65625 131.034134 30683.726562 131.048996 263679.0625 132.1017 58719.839844 136.039047 591898.375 140.034195 51359.648438 142.049835 157797.390625 144.080978 57370.273438 146.059906 103204.765625 148.060226 152381.765625 148.075226 28530.644531 154.036789 52841.839844 154.049561 1188718.5 156.065186 1306421.5 157.06427 76733.9375 158.044495 418466.0 158.059616 146665.546875 163.075165 407750.28125 168.028152 41361.015625 172.060104 742158.8125 172.07547 1474498.375 172.090698 51807.933594 174.076096 416455.09375 175.086243 70658.429688 178.08551 50876.148438 180.101562 5930737.5 181.105057 76705.59375 182.011169 76887.3125 182.04454 11245466.0 182.056488 351751.84375 186.090973 233271.265625 190.071106 38428.839844 190.085938 891637.125 200.040604 90472.296875 200.054901 6312401.5 200.070862 2123071.75 204.101425 138973.015625 214.085739 56968.054688 217.099335 26998.884766 218.065094 3186884.75 218.110855 34321.675781 218.115097 44375.414062 227.065369 29095.746094 228.048737 1393686.25 232.097488 31772.275391 235.107544 100917.789062 236.090958 110344.046875 241.095825 150292.953125 246.074127 30075.085938 246.111069 64042.148438 247.107193 70389.125 255.111633 43865.507812 259.106873 112985.710938 260.091248 895810.625 264.122345 153871.234375 269.094116 24576.990234 273.122894 89280.640625 277.118011 53230.847656 278.100677 46616.929688 283.107086 1679294.125 286.505249 29504.960938 287.100983 135120.53125 295.127655 28593.972656 301.117615 946947.9375 303.13385 27551.986328 305.11264 489072.9375 311.101624 287844.28125 315.096985 48567.421875 315.131683 59289.699219 319.127991 809383.0 329.030518 38028.792969 329.112427 6171817.0 343.127899 435111.09375 347.123016 359455.15625 357.107635 364391.0625 361.138367 192849.546875 365.133392 1146438.875 375.11734 58179.960938 379.149536 831787.8125 389.133636 337882.3125 407.144989 140449.609375 425.153961 354893.4375 449.774017 31323.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016348757 PEPMASS=425.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H24N2O9/c1-30-19(29)14(9-11-5-3-2-4-6-11)21-17(26)13(10-16(24)25)20-12(18(27)28)7-8-15(22)23/h2-6,12-14,20H,7-10H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28) INCHIAUX=NLFPEHGIPNRZBN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348757 SCANS=5730 50.218281 2447.760254 62.982441 6922.209473 70.029442 4787.929199 82.065689 3794.885498 84.044868 102532.65625 84.048828 2171.166748 85.028908 9280.052734 86.015427 5040.248535 88.039757 9688.748047 90.977127 5120.681641 91.054787 4255.616699 92.548111 8717.314453 92.554611 11701.984375 96.044403 3698.875 98.06041 3865.779053 102.055077 34089.957031 103.055107 6382.577148 104.992493 7757.633789 108.044739 5667.753906 109.682312 2986.967529 110.060318 8078.188965 114.054703 3326.334717 120.080818 672613.375 121.064972 24093.441406 124.039291 29696.279297 125.584572 3461.22998 126.054802 15643.574219 128.070511 20389.634766 130.049805 86946.390625 130.064468 5342.040527 131.048798 15594.833008 136.039078 46565.410156 140.033798 3789.521484 142.049667 14281.083008 144.080673 3606.878418 146.059372 8739.688477 148.060013 9818.392578 154.049591 97032.273438 156.065247 120757.1875 157.064529 4091.105225 158.044418 32474.314453 158.059418 11338.392578 163.074982 33624.800781 168.029144 3952.56665 170.04422 3634.734131 172.059982 63860.410156 172.075378 120766.445312 172.979431 3402.429443 174.076019 27380.474609 174.997742 16406.722656 180.101532 514938.46875 181.596527 3271.137207 182.04454 897178.75 182.05722 29294.90625 186.090866 16371.053711 190.085876 74931.453125 193.008224 8890.308594 200.05484 529607.6875 200.07077 169913.171875 204.101578 6980.341309 213.10228 3401.470703 214.085541 3421.602539 214.989838 182223.140625 215.99379 6512.243164 218.042816 6389.729492 218.065125 285310.96875 227.066101 4651.702148 228.048737 120467.429688 235.106842 6883.964355 236.005264 4582.660645 236.090897 12716.381836 241.095947 9919.265625 246.078033 3621.512695 246.111908 5659.828125 247.106873 8503.774414 254.982773 24076.648438 255.113159 4062.036621 259.107025 11559.044922 260.091431 66062.25 263.982727 81434.429688 264.121643 11626.475586 273.122437 6608.297852 277.019196 36490.804688 278.101044 3734.221924 283.107025 143014.921875 287.101227 9816.698242 295.128113 3688.633545 301.117676 79002.867188 305.112396 36803.207031 309.048889 3977.395996 311.102234 25497.912109 315.134521 4103.418457 319.128235 75114.28125 329.112366 565062.5625 329.141541 10618.070312 343.128265 36563.6875 347.122803 43817.011719 357.107483 32283.576172 361.14035 15128.954102 362.102112 11305.936523 365.133606 93464.226562 366.998383 10007.853516 375.116272 8247.300781 379.1492 73736.414062 385.008148 5191.304688 389.133301 27667.556641 396.011719 3271.908691 407.142822 12944.05957 425.152771 27696.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016348758 PEPMASS=447.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H24N2O9/c1-30-19(29)14(9-11-5-3-2-4-6-11)21-17(26)13(10-16(24)25)20-12(18(27)28)7-8-15(22)23/h2-6,12-14,20H,7-10H2,1H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28) INCHIAUX=NLFPEHGIPNRZBN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348758 SCANS=5731 55.310848 2593.718506 62.28368 2597.628418 62.98251 7174.183594 65.508957 2248.664551 66.811287 2377.757324 92.550941 14217.557617 109.025963 11166.6875 109.224129 2758.200439 111.782417 3764.605713 127.729858 3455.587402 135.234299 3050.287354 152.068222 19982.507812 168.984665 4564.22998 174.997528 61727.0625 175.011612 5213.228516 186.065491 6437.744629 192.023834 3399.023682 193.008255 43712.363281 196.041 2025.398804 196.0578 72486.515625 196.979828 5170.858887 202.055817 4393.592773 202.068314 3618.126953 202.083527 266498.40625 214.989944 183376.3125 215.99263 4058.885498 222.037262 4123.410156 223.994949 13236.469727 240.047165 39940.78125 242.077835 3389.477539 250.031876 26731.746094 254.981964 54927.996094 256.094055 10270.649414 268.042145 19036.763672 271.103241 6587.369141 300.083618 28394.572266 302.099548 8214.061523 317.110443 76062.125 343.127167 5575.254883 344.997437 3544.077881 366.998077 121833.820312 367.044525 5232.683105 385.009064 64437.074219 388.982727 4750.78418 401.130859 10410.84375 406.991058 79455.226562 415.995636 18173.539062 418.011749 5409.805176 429.077209 2711.111084 429.125977 125741.242188 447.136658 732175.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348759 PEPMASS=357.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O7/c19-11(3-4-16-9(13(22)23)1-2-12(20)21)18-10(14(24)25)5-8-6-15-7-17-8/h6-7,9-10,16H,1-5H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25) INCHIAUX=KCLZMKVASQFIIO-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348759 SCANS=5732 53.013458 2546.666016 55.019032 7920.968262 57.496731 2289.011475 58.333569 2560.83374 65.545082 2463.352539 68.050362 7609.885254 68.367683 2576.645996 70.065598 2452.463135 82.053459 2755.133545 83.060997 6851.524414 83.221199 2519.860352 84.044983 33183.273438 92.548569 3429.840332 92.553619 3387.900879 93.045052 3468.527344 95.060822 9346.148438 96.044731 5294.155273 110.071457 566988.375 112.086693 3259.107666 114.055069 94860.476562 118.08622 10492.071289 124.086594 6334.188965 130.04982 3146.892334 132.065918 3519.973877 138.054474 21941.722656 138.065979 11971.19043 142.049683 404034.8125 146.07106 6181.134766 148.086899 6484.188965 152.081619 121151.046875 152.090958 2478.609619 152.094177 3691.243408 156.076523 502417.9375 160.060135 131163.484375 160.07338 5550.905762 163.72934 3195.93335 164.081528 118370.773438 166.097321 5585.686523 174.075623 18629.396484 180.061615 4893.847656 180.076355 61573.867188 182.092743 3368.87207 184.06015 1517881.75 184.094055 11359.510742 184.103775 3962.510986 192.076279 29336.046875 193.625732 3271.553467 198.087265 55190.902344 204.988251 2971.178955 207.972107 15000.12793 208.107346 5032.49707 208.975296 3100.444824 210.086975 209708.4375 216.063736 13161.358398 220.081329 46643.125 247.118683 5500.439941 265.128723 12480.976562 267.144592 10112.544922 275.112457 3596.338379 293.123657 181053.453125 311.135101 35449.199219 321.118408 98999.4375 339.129089 898601.6875 339.162201 13959.807617 357.140198 72161.46875 357.184021 5959.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016348760 PEPMASS=357.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O7/c19-11(3-4-16-9(13(22)23)1-2-12(20)21)18-10(14(24)25)5-8-6-15-7-17-8/h6-7,9-10,16H,1-5H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25) INCHIAUX=KCLZMKVASQFIIO-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348760 SCANS=5733 55.016602 4647.578613 55.01902 10569.308594 57.58984 2565.990479 57.989059 2774.9646 62.982552 3603.000977 68.050377 6865.394043 75.000519 2833.193115 76.733513 3193.461426 83.060852 3632.095703 84.044853 37598.570312 87.97757 9082.230469 90.977097 340917.375 90.981743 4476.131348 90.985352 4435.900879 91.323982 3231.181152 92.551987 5645.563477 93.045052 5442.262207 95.060783 14415.353516 96.044724 9015.067383 110.071457 740599.1875 112.08696 4178.501953 114.055069 123857.304688 124.0868 6862.449707 130.050049 8635.860352 130.180222 4139.297852 132.065002 6868.368652 134.071899 3457.196045 138.054581 20884.226562 138.065933 18067.830078 141.626297 3274.928467 142.049698 554905.8125 146.071564 3216.20459 148.086395 5118.886719 152.081604 168165.125 156.06604 20980.71875 156.076538 664818.75 158.963501 8796.992188 159.050034 16203.744141 160.06073 177523.21875 164.067581 5563.135742 164.081635 157638.609375 166.097046 5780.600098 174.075745 25500.259766 177.060745 63492.402344 178.064346 75287.828125 178.097382 3345.807617 180.06134 6350.312012 180.076355 66062.515625 182.091873 7238.341309 184.026428 14108.947266 184.06015 1991644.75 184.087341 9049.685547 184.094254 12555.476562 189.060608 9776.008789 192.076309 46866.511719 198.087082 77459.039062 199.067032 3953.495361 203.040268 8524.104492 204.04335 21832.806641 207.071777 15438.791992 208.107574 4155.416016 210.086929 276235.75 220.066269 140747.34375 220.08255 32354.119141 220.911621 7390.447754 220.934113 456674.125 221.069687 483321.5625 238.942566 6497.745605 247.114563 3360.269043 248.999725 4233.997559 265.128784 13931.828125 267.143738 6860.587402 288.888489 6745.016113 288.921295 198578.78125 293.123688 231454.0625 311.13446 50403.300781 321.118744 110378.171875 331.06189 3760.050781 339.12912 1032865.5625 357.139435 71134.726562 357.178986 2594.160645 END IONS BEGIN IONS TITLE=CCMSLIB00016348761 PEPMASS=379.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O7/c19-11(3-4-16-9(13(22)23)1-2-12(20)21)18-10(14(24)25)5-8-6-15-7-17-8/h6-7,9-10,16H,1-5H2,(H,15,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25) INCHIAUX=KCLZMKVASQFIIO-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348761 SCANS=5734 66.480698 2898.556152 67.428841 2244.963623 69.345016 2709.385498 74.981277 3097.978516 78.638657 2599.599854 90.976761 4704.833496 95.511688 2797.935059 104.99234 2427.744629 110.071373 12089.826172 112.037033 40765.332031 132.053101 71527.203125 133.036636 3595.2771 152.031708 5637.549805 160.047882 48232.074219 164.081497 4890.760254 170.041931 4134.493164 178.058578 114925.789062 180.062973 3636.151855 182.041794 7876.466797 196.057343 29352.095703 203.089722 2964.116455 206.042191 14855.693359 210.086899 5582.131348 214.058563 4126.327148 216.953369 2853.011963 220.068268 13019.351562 224.05246 1425874.375 224.098099 10197.220703 232.06871 94342.460938 232.091309 5836.490234 242.062851 479455.9375 249.09523 135505.0 260.072449 3754.114014 265.055634 4045.083252 315.104736 10310.098633 322.908478 3152.875732 333.115936 6542.79541 343.102356 6259.797852 360.989105 4942.663574 361.110901 838339.4375 379.121582 653325.6875 379.31723 3533.801514 END IONS BEGIN IONS TITLE=CCMSLIB00016348762 PEPMASS=306.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19N3O7/c12-11(21)13-5-1-2-6(9(17)18)14-7(10(19)20)3-4-8(15)16/h6-7,14H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,21)/t6-,7?/m0/s1 INCHIAUX=FGAXBYLBADZGJT-PKPIPKONSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348762 SCANS=5735 60.80888 21378.519531 67.796669 23124.732422 70.061958 64430.859375 70.065842 1774377.375 84.044922 355668.15625 85.028877 195502.203125 92.549469 140457.515625 92.555832 55664.429688 96.044807 589428.5625 97.706047 22070.964844 98.06031 71707.210938 102.055077 101664.078125 108.081261 44334.957031 113.071136 3483589.25 114.055122 470783.59375 115.087044 29803.322266 116.070518 165552.546875 128.033813 39668.175781 130.049789 554185.6875 131.033844 69790.296875 136.07576 107831.164062 145.049103 59548.3125 148.060257 438516.96875 151.086472 468770.4375 153.102264 146286.25 154.086044 81203.195312 159.076202 350893.15625 162.054504 29303.136719 164.069916 67087.328125 168.065582 104252.335938 179.069641 76417.796875 179.081207 3397852.0 181.096878 1225145.375 182.08075 671064.0 196.096497 33818.109375 197.091721 491072.78125 199.107666 193478.265625 200.0914 540444.75 208.060989 41236.136719 210.075821 96834.773438 214.107025 53115.988281 217.118408 245811.34375 225.086578 4992792.5 227.081268 54966.480469 227.102356 754541.0625 228.086304 218680.59375 243.097153 9206754.0 245.112686 221950.234375 246.097275 167268.96875 253.081284 214182.96875 260.117249 475991.03125 263.123993 175248.25 271.092133 959500.3125 272.690918 30387.201172 288.118591 38517.851562 289.036407 76956.898438 289.102448 11068925.0 306.128967 1781072.25 306.18161 37182.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016348763 PEPMASS=306.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19N3O7/c12-11(21)13-5-1-2-6(9(17)18)14-7(10(19)20)3-4-8(15)16/h6-7,14H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,21)/t6-,7?/m0/s1 INCHIAUX=FGAXBYLBADZGJT-PKPIPKONSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348763 SCANS=5736 50.846409 21755.839844 50.938911 22853.136719 53.23127 23847.193359 60.773338 34340.167969 65.639923 26809.289062 67.043091 28830.242188 70.065842 2606501.75 70.069077 38231.210938 72.274498 32794.664062 84.044922 683885.0 85.028992 319781.96875 92.551331 211658.796875 96.044792 1242549.875 98.060349 174676.75 102.055443 134340.59375 108.081123 53446.703125 113.071152 4070373.5 114.055122 840332.6875 115.086723 88597.960938 116.070602 219903.96875 120.660271 30625.921875 130.049835 853149.0625 131.033798 110317.8125 136.075531 131402.65625 148.060226 504545.625 151.074142 44085.996094 151.086441 991770.6875 153.101685 226162.4375 154.085846 127595.648438 156.065704 42128.277344 159.076172 541457.875 162.054443 80533.507812 164.070618 55190.871094 166.641998 30136.363281 168.064774 73880.789062 179.081238 7131566.5 179.113663 45523.195312 180.065262 69429.898438 181.096863 2049603.5 182.080933 937631.5 197.073822 39362.824219 197.091843 951008.25 199.107651 280853.03125 199.590973 37050.652344 200.091537 1073604.0 200.105453 28780.181641 207.074966 55114.503906 208.061325 44310.214844 210.075348 32137.740234 217.117828 286424.125 225.040558 80959.195312 225.086594 11369795.0 225.132675 88395.023438 227.102158 981449.8125 227.124725 49030.269531 228.086136 509336.46875 243.097137 12736295.0 243.148453 93155.875 245.112137 213368.21875 246.096802 296139.90625 253.082489 153837.875 260.124329 599261.875 263.124023 282854.375 271.091919 897170.5 289.036346 87755.242188 289.102478 14667816.0 289.169891 106896.5 306.092316 47289.921875 306.128967 2236155.5 306.165161 68536.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016348764 PEPMASS=306.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19N3O7/c12-11(21)13-5-1-2-6(9(17)18)14-7(10(19)20)3-4-8(15)16/h6-7,14H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,21)/t6-,7?/m0/s1 INCHIAUX=FGAXBYLBADZGJT-PKPIPKONSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348764 SCANS=5737 52.19582 1631.102051 52.743019 1533.424072 65.534576 1784.777588 70.06588 9976.805664 83.798912 1800.736328 84.045128 2953.950439 86.551727 1881.719849 92.551872 4302.663086 96.044518 2710.87915 113.071091 16509.486328 116.052849 8557.087891 116.070129 2766.402344 122.060471 2717.861572 130.049957 4990.112793 134.095871 2941.933105 145.04866 2089.010498 148.060135 3062.889893 151.086655 4095.24707 154.086212 2501.140625 159.075684 2284.199463 164.070511 4818.317383 168.065155 7165.041016 179.081055 24257.164062 181.09671 5631.11377 182.080933 15528.427734 200.280685 2316.245605 210.076813 9927.643555 214.106903 3793.577148 218.091782 2567.364014 225.086609 41176.488281 227.103775 2886.736328 228.086029 6040.339844 243.097168 43616.460938 260.11142 20982.90625 271.091064 3647.969238 289.069794 3777.532471 289.102295 74642.367188 305.207947 2101.842773 306.122253 20208.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016348765 PEPMASS=328.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19N3O7/c12-11(21)13-5-1-2-6(9(17)18)14-7(10(19)20)3-4-8(15)16/h6-7,14H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,21)/t6-,7?/m0/s1 INCHIAUX=FGAXBYLBADZGJT-PKPIPKONSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348765 SCANS=5738 55.983082 2523.182373 68.326668 2816.895996 69.355713 2921.256348 70.065361 4063.534668 75.250938 2887.608398 92.553818 5623.533691 98.355057 2845.199951 109.026009 7773.180664 110.045143 4078.289062 113.070824 4265.662109 126.052673 45860.699219 135.052643 5573.545898 137.068085 12469.366211 138.052399 157891.1875 152.031601 63133.117188 153.063248 231721.71875 153.0737 3399.787109 155.078659 13453.527344 163.529755 3383.039062 170.042328 54697.175781 181.058029 79912.671875 183.073837 8454.324219 197.076752 6665.277344 198.084686 276710.03125 220.105057 21110.150391 221.088898 11712.036133 238.115143 11754.509766 239.09993 7318.722656 247.06813 22902.408203 249.084 158447.109375 250.069138 23784.886719 259.447723 3428.935059 264.095337 42980.230469 265.079285 8674.558594 266.109589 9763.331055 267.094788 174946.640625 267.124054 6602.564453 268.077179 7376.188965 275.062439 5332.237793 282.103973 23695.125 285.104858 66839.085938 286.924286 3471.890869 288.952118 3158.926758 292.088654 14799.326172 293.073761 798756.5625 302.1185 10008.099609 310.10025 1214354.875 310.173096 5225.710938 311.084229 351312.3125 328.11084 1313494.625 328.152924 6355.606445 END IONS BEGIN IONS TITLE=CCMSLIB00016348766 PEPMASS=293.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O7/c12-5-6(14)1-2-7(10(17)18)13-8(11(19)20)3-4-9(15)16/h6-8,13-14H,1-5,12H2,(H,15,16)(H,17,18)(H,19,20)/t6?,7-,8?/m0/s1 INCHIAUX=LZUYNRABQQPNMI-WTIBDHCWSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348766 SCANS=5739 53.882179 9016.339844 55.05518 39066.5625 56.050362 311307.5 56.18417 9501.481445 60.25486 9674.416016 67.055069 16780.474609 67.466118 10137.607422 68.050613 17326.921875 72.08136 15326.514648 73.282112 9258.462891 74.0243 48580.964844 80.0504 18104.255859 80.899841 9881.155273 82.065712 1062815.875 82.069611 17252.337891 83.049629 48855.667969 84.044838 78673.148438 84.081352 817481.0625 84.085411 15100.828125 85.028847 87897.992188 85.065063 11356.456055 86.096909 27213.265625 90.352669 11469.577148 92.549797 69052.4375 93.488907 11230.283203 95.792389 10283.0625 98.06057 18131.935547 99.092049 12606.34375 100.076073 4393672.5 101.059853 57790.902344 102.055153 41562.078125 102.091682 12052.75293 108.04496 15107.608398 110.060287 76041.421875 111.044128 29638.673828 112.039261 14278.480469 113.449783 10151.124023 114.055153 58800.921875 116.070587 62502.320312 122.059929 13662.327148 122.096161 35826.707031 124.075821 29569.589844 124.112129 19476.708984 126.054871 12145.227539 128.070602 1860090.625 129.054916 14693.896484 130.049911 295935.9375 131.033737 37826.246094 136.075256 12694.09082 138.091064 39379.191406 140.03334 19833.074219 140.070206 39760.546875 142.049545 32184.033203 142.086197 12461.18457 143.081085 11459.306641 144.06543 14130.067383 145.097137 42933.625 146.080994 705591.6875 148.060303 323262.40625 148.073959 30298.443359 149.229492 10283.84668 150.090942 33559.980469 156.065277 63555.542969 158.04451 252992.296875 160.060394 22205.095703 163.106735 16463.779297 165.102142 197234.125 166.074905 8181.081543 166.085999 441446.5625 166.100433 17293.474609 167.11795 20838.669922 168.065384 96898.109375 168.101791 142070.21875 170.117447 44382.730469 174.075989 29281.113281 176.070938 70293.421875 182.080994 131686.09375 183.112183 16325.443359 184.061417 11714.795898 184.096603 277658.3125 185.128647 68219.71875 186.039322 128519.085938 186.075943 161089.296875 186.111038 53323.859375 193.097214 320555.375 194.081055 502055.84375 194.099213 16586.572266 195.113235 35513.707031 200.091858 131114.296875 203.139969 12509.413086 204.05014 133592.1875 204.067093 18001.800781 211.107422 1687066.875 212.091461 1945183.0 214.070969 13382.833008 214.106659 118798.164062 222.075272 173045.859375 228.085693 53707.132812 229.094254 22239.216797 229.11792 1072445.5 230.102036 671122.0 239.10228 1633278.625 239.12027 36392.128906 240.086273 1014992.75 246.097336 17208.611328 247.102356 20698.964844 247.128433 551773.75 247.149399 12610.467773 257.112762 2686363.0 258.096802 1732355.625 275.123291 1635489.625 275.14566 33060.144531 276.106537 77233.859375 293.133759 3110995.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348767 PEPMASS=315.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O7/c12-5-6(14)1-2-7(10(17)18)13-8(11(19)20)3-4-9(15)16/h6-8,13-14H,1-5,12H2,(H,15,16)(H,17,18)(H,19,20)/t6?,7-,8?/m0/s1 INCHIAUX=LZUYNRABQQPNMI-WTIBDHCWSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348767 SCANS=5740 58.439869 2399.725342 74.275002 2691.643799 77.854828 2511.494385 82.065567 19703.435547 84.044922 95330.773438 84.351357 2591.598633 85.02903 3409.862793 92.549454 15240.167969 92.555748 6765.365723 99.649887 2684.402832 104.070702 8184.094727 109.026138 4481.949707 109.076172 12065.820312 110.060242 29601.689453 111.817543 2397.367676 115.227333 2216.917969 116.928291 2757.170654 128.070511 157845.8125 128.080261 5444.525879 129.101852 3449.159424 131.033783 4733.612305 134.398102 3024.136475 142.02623 53660.453125 146.080811 15538.838867 150.052155 5855.778809 152.031525 10657.75293 152.079147 2595.242676 153.065842 2960.590576 156.065247 854998.0 167.078964 14339.549805 168.062729 19031.822266 168.113098 9855.066406 170.042038 10007.71875 170.091629 13224.356445 174.045212 5001.008789 174.075836 1013934.5 174.106522 5784.469727 180.114075 3443.081543 185.089264 44721.03125 208.093872 3550.956543 210.26889 2883.838379 212.102646 35766.4375 213.204803 2514.870117 224.102463 15276.317383 225.386414 2656.618164 226.046875 7353.196289 234.072433 17303.240234 236.087814 3817.237305 251.097839 3023.456543 252.083771 53165.769531 254.042252 41515.148438 261.084686 8830.549805 269.112244 7770.057129 272.05246 71001.195312 272.274628 2676.862305 279.094666 280532.4375 280.078674 352157.65625 286.274353 2993.538818 297.105316 1173297.375 298.088196 16209.226562 315.115723 541507.1875 315.163605 64823.355469 315.199646 5102.707031 315.263641 12103.160156 315.300079 2875.755371 END IONS BEGIN IONS TITLE=CCMSLIB00016348768 PEPMASS=293.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O7/c12-7(10(17)18)2-1-6(14)5-13-8(11(19)20)3-4-9(15)16/h6-8,13-14H,1-5,12H2,(H,15,16)(H,17,18)(H,19,20)/t6?,7-,8?/m0/s1 INCHIAUX=FLTQSBWAUNKRHW-WTIBDHCWSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348768 SCANS=5741 53.882179 9016.339844 55.05518 39066.5625 56.050362 311307.5 56.18417 9501.481445 60.25486 9674.416016 67.055069 16780.474609 67.466118 10137.607422 68.050613 17326.921875 72.08136 15326.514648 73.282112 9258.462891 74.0243 48580.964844 80.0504 18104.255859 80.899841 9881.155273 82.065712 1062815.875 82.069611 17252.337891 83.049629 48855.667969 84.044838 78673.148438 84.081352 817481.0625 84.085411 15100.828125 85.028847 87897.992188 85.065063 11356.456055 86.096909 27213.265625 90.352669 11469.577148 92.549797 69052.4375 93.488907 11230.283203 95.792389 10283.0625 98.06057 18131.935547 99.092049 12606.34375 100.076073 4393672.5 101.059853 57790.902344 102.055153 41562.078125 102.091682 12052.75293 108.04496 15107.608398 110.060287 76041.421875 111.044128 29638.673828 112.039261 14278.480469 113.449783 10151.124023 114.055153 58800.921875 116.070587 62502.320312 122.059929 13662.327148 122.096161 35826.707031 124.075821 29569.589844 124.112129 19476.708984 126.054871 12145.227539 128.070602 1860090.625 129.054916 14693.896484 130.049911 295935.9375 131.033737 37826.246094 136.075256 12694.09082 138.091064 39379.191406 140.03334 19833.074219 140.070206 39760.546875 142.049545 32184.033203 142.086197 12461.18457 143.081085 11459.306641 144.06543 14130.067383 145.097137 42933.625 146.080994 705591.6875 148.060303 323262.40625 148.073959 30298.443359 149.229492 10283.84668 150.090942 33559.980469 156.065277 63555.542969 158.04451 252992.296875 160.060394 22205.095703 163.106735 16463.779297 165.102142 197234.125 166.074905 8181.081543 166.085999 441446.5625 166.100433 17293.474609 167.11795 20838.669922 168.065384 96898.109375 168.101791 142070.21875 170.117447 44382.730469 174.075989 29281.113281 176.070938 70293.421875 182.080994 131686.09375 183.112183 16325.443359 184.061417 11714.795898 184.096603 277658.3125 185.128647 68219.71875 186.039322 128519.085938 186.075943 161089.296875 186.111038 53323.859375 193.097214 320555.375 194.081055 502055.84375 194.099213 16586.572266 195.113235 35513.707031 200.091858 131114.296875 203.139969 12509.413086 204.05014 133592.1875 204.067093 18001.800781 211.107422 1687066.875 212.091461 1945183.0 214.070969 13382.833008 214.106659 118798.164062 222.075272 173045.859375 228.085693 53707.132812 229.094254 22239.216797 229.11792 1072445.5 230.102036 671122.0 239.10228 1633278.625 239.12027 36392.128906 240.086273 1014992.75 246.097336 17208.611328 247.102356 20698.964844 247.128433 551773.75 247.149399 12610.467773 257.112762 2686363.0 258.096802 1732355.625 275.123291 1635489.625 275.14566 33060.144531 276.106537 77233.859375 293.133759 3110995.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348769 PEPMASS=315.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O7/c12-7(10(17)18)2-1-6(14)5-13-8(11(19)20)3-4-9(15)16/h6-8,13-14H,1-5,12H2,(H,15,16)(H,17,18)(H,19,20)/t6?,7-,8?/m0/s1 INCHIAUX=FLTQSBWAUNKRHW-WTIBDHCWSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348769 SCANS=5742 58.439869 2399.725342 74.275002 2691.643799 77.854828 2511.494385 82.065567 19703.435547 84.044922 95330.773438 84.351357 2591.598633 85.02903 3409.862793 92.549454 15240.167969 92.555748 6765.365723 99.649887 2684.402832 104.070702 8184.094727 109.026138 4481.949707 109.076172 12065.820312 110.060242 29601.689453 111.817543 2397.367676 115.227333 2216.917969 116.928291 2757.170654 128.070511 157845.8125 128.080261 5444.525879 129.101852 3449.159424 131.033783 4733.612305 134.398102 3024.136475 142.02623 53660.453125 146.080811 15538.838867 150.052155 5855.778809 152.031525 10657.75293 152.079147 2595.242676 153.065842 2960.590576 156.065247 854998.0 167.078964 14339.549805 168.062729 19031.822266 168.113098 9855.066406 170.042038 10007.71875 170.091629 13224.356445 174.045212 5001.008789 174.075836 1013934.5 174.106522 5784.469727 180.114075 3443.081543 185.089264 44721.03125 208.093872 3550.956543 210.26889 2883.838379 212.102646 35766.4375 213.204803 2514.870117 224.102463 15276.317383 225.386414 2656.618164 226.046875 7353.196289 234.072433 17303.240234 236.087814 3817.237305 251.097839 3023.456543 252.083771 53165.769531 254.042252 41515.148438 261.084686 8830.549805 269.112244 7770.057129 272.05246 71001.195312 272.274628 2676.862305 279.094666 280532.4375 280.078674 352157.65625 286.274353 2993.538818 297.105316 1173297.375 298.088196 16209.226562 315.115723 541507.1875 315.163605 64823.355469 315.199646 5102.707031 315.263641 12103.160156 315.300079 2875.755371 END IONS BEGIN IONS TITLE=CCMSLIB00016348770 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-9(15)13-7-3-2-4-8-14-10(12(18)19)5-6-11(16)17/h10,14H,2-8H2,1H3,(H,13,15)(H,16,17)(H,18,19) INCHIAUX=WMJVWJCIKHRLLX-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348770 SCANS=5743 60.021389 5403.062012 68.050377 6569.890625 68.788933 8013.65332 69.070938 12826.224609 71.98243 9036.689453 72.045013 27557.001953 76.1548 5738.39209 79.961357 5374.938965 84.044853 25742.832031 84.081337 142280.390625 85.028793 14442.879883 86.015259 24348.431641 86.096947 131206.0625 92.55233 9765.419922 96.044838 42130.566406 97.074028 6326.80127 114.055054 82790.757812 114.127983 36744.878906 120.966209 52120.5625 124.111847 14167.490234 126.091263 25134.537109 128.097412 9995.569336 128.106964 220858.84375 130.04982 101295.265625 142.049744 372813.34375 142.058334 3981.411133 145.133698 58272.59375 148.059769 12508.917969 151.12265 53584.839844 152.106796 440800.0 152.125046 9223.28125 169.133255 559426.5 169.148041 13566.589844 170.117279 104811.148438 174.996796 18725.052734 183.148972 196502.5 187.143692 11733.727539 193.007889 14374.421875 193.133041 62571.296875 198.112228 984069.8125 207.023666 100525.734375 211.143784 692079.75 215.138702 1320873.125 216.12236 20621.037109 229.106567 15945.331055 229.154297 2340228.75 234.086823 32413.384766 239.13974 31054.109375 257.149078 839142.1875 275.159546 2669219.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348771 PEPMASS=275.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-9(15)13-7-3-2-4-8-14-10(12(18)19)5-6-11(16)17/h10,14H,2-8H2,1H3,(H,13,15)(H,16,17)(H,18,19) INCHIAUX=WMJVWJCIKHRLLX-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348771 SCANS=5744 51.28738 1710.315552 60.0485 1824.527588 82.065742 9532.878906 84.044823 2090.394531 84.081032 6530.694824 86.096527 5616.876465 86.148201 1746.260864 92.552841 5712.23291 114.054939 3147.668701 117.458931 1933.201172 128.070328 8480.65625 128.106506 9998.337891 130.04982 5169.832031 142.049698 17669.769531 152.106949 13160.348633 165.064987 2501.41748 165.102264 3220.893311 169.133057 18890.900391 170.116653 5277.338379 183.1483 5002.516602 198.112274 35932.695312 200.069702 2950.141846 207.0233 4879.083008 207.970917 2307.513428 211.074173 2433.901367 211.107376 63805.066406 211.142563 24002.105469 212.09108 23226.462891 215.138611 45800.105469 229.154251 96322.445312 229.171234 1357.547852 239.102753 3388.924316 257.084045 3041.487549 257.112213 78388.046875 257.148438 28999.304688 258.17923 2723.231689 275.123596 16782.832031 275.159027 107482.960938 275.204834 3807.658203 END IONS BEGIN IONS TITLE=CCMSLIB00016348772 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-9(15)13-7-3-2-4-8-14-10(12(18)19)5-6-11(16)17/h10,14H,2-8H2,1H3,(H,13,15)(H,16,17)(H,18,19) INCHIAUX=WMJVWJCIKHRLLX-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348772 SCANS=5745 50.798321 3463.349365 52.417549 3728.418213 52.45285 4172.043457 58.065819 8393.102539 62.982399 10794.307617 64.177307 4329.42627 69.78109 16481.271484 90.05542 8216.697266 90.976784 7479.047852 92.548347 9322.164062 92.554466 8334.946289 95.060692 8211.723633 100.112473 74263.375 109.076157 8850.719727 110.071541 273892.1875 110.076942 3463.585693 114.128197 5320.840332 120.966133 10489.938477 124.937401 12071.788086 126.953621 5036.187012 133.034271 4644.602051 138.066071 6441.95166 142.948395 5915.592773 152.081696 175368.78125 152.091888 3680.730957 152.094162 6628.338867 156.076584 180415.921875 160.133011 199071.03125 164.081406 26189.082031 167.094086 5957.30957 167.115234 364997.46875 168.113159 6694.347656 170.092377 9369.96875 174.997513 50359.429688 180.076477 79173.570312 188.465225 4710.568359 193.008286 114732.453125 198.087128 267994.0625 210.087128 84418.398438 212.10289 21389.060547 214.989899 91837.78125 224.102173 16876.152344 233.126511 28280.130859 234.088516 8682.837891 235.140976 16197.819336 251.136154 348261.84375 265.312378 4760.034668 278.997192 6080.505859 279.049561 14834.111328 279.067993 50361.507812 279.080261 46403.496094 279.131104 6992444.0 279.181549 27876.666016 279.195221 53229.527344 279.230774 11103.580078 296.992767 7728.268555 297.141357 245201.90625 297.191711 331186.84375 311.37384 5168.084473 END IONS BEGIN IONS TITLE=CCMSLIB00016348773 PEPMASS=278.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c1-5(12)19-4-7(10(17)18)11-6(9(15)16)2-3-8(13)14/h6-7,11H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 INCHIAUX=VCTROLWQVNDVJD-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348773 SCANS=5746 60.045479 14464.34668 82.06546 32247.261719 83.495796 12132.966797 84.045036 71487.757812 85.028923 151896.078125 88.039833 122095.4375 92.55114 59226.53125 98.060379 224953.203125 102.055107 38549.074219 103.039131 32002.4375 106.050079 63355.960938 108.044632 41199.3125 110.060379 25559.414062 112.039551 19015.730469 126.054909 2462938.0 130.049744 54357.90625 131.033768 577323.9375 136.039017 98642.054688 144.06543 296272.375 148.060226 84354.742188 154.049591 772067.875 157.393738 12366.807617 168.063431 16620.720703 172.020844 19782.277344 172.060104 5570683.5 172.090851 40577.105469 182.028061 18365.746094 182.044495 282864.5625 186.075363 64713.101562 190.070694 1151908.0 190.095856 18953.736328 191.056366 12896.580078 200.055023 2869960.5 202.861633 12962.347656 214.070969 134189.765625 218.065552 1833361.0 232.08107 1976053.75 236.076004 863867.8125 236.112244 20317.263672 260.07605 46134.253906 278.086456 1855325.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348774 PEPMASS=278.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c1-5(12)19-4-7(10(17)18)11-6(9(15)16)2-3-8(13)14/h6-7,11H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 INCHIAUX=VCTROLWQVNDVJD-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348774 SCANS=5747 54.327499 5414.192871 59.8353 5444.728027 60.045319 9041.097656 70.029663 11248.836914 70.065643 8805.859375 73.202347 6081.129395 80.050179 16903.445312 82.065697 22151.384766 84.044952 55813.675781 85.024208 10557.557617 85.028954 102689.5625 87.369926 6047.769043 88.039886 98212.0625 92.550056 24579.714844 98.060387 167544.5 102.055397 38731.929688 103.03923 23030.648438 106.049973 39088.523438 108.044563 19089.826172 110.060577 13343.597656 112.040031 6731.054199 126.054962 1785629.0 126.074409 11632.350586 130.049881 45475.6875 130.666565 6440.28418 131.033783 386159.125 136.039291 69806.773438 144.06546 217110.953125 144.075073 6766.160645 148.060257 52929.851562 154.049667 531425.0625 161.164185 6982.470703 168.065491 29553.304688 172.029343 28446.759766 172.036011 16425.867188 172.06015 3835408.0 172.090652 27605.152344 182.028198 10677.390625 182.044556 209805.3125 186.075806 48282.035156 190.07077 864136.0 196.060944 9380.62793 200.055069 1899037.25 204.086197 11149.37793 214.070755 110757.09375 218.065598 1244324.75 232.081161 1326577.125 236.040741 11093.410156 236.07608 604922.5 260.076202 23806.824219 278.086578 1128968.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348775 PEPMASS=278.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c1-5(12)19-4-7(10(17)18)11-6(9(15)16)2-3-8(13)14/h6-7,11H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 INCHIAUX=VCTROLWQVNDVJD-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:3555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348775 SCANS=5748 50.89373 2852.720215 58.01936 3403.503906 58.507351 3175.661865 59.22377 2961.973633 60.0452 4830.92627 64.708344 2956.780273 68.050438 3787.620605 68.418282 2698.246094 70.065788 3160.185303 73.260277 3219.773193 79.332657 3528.990479 80.050056 10937.905273 82.06562 9366.710938 84.044884 32990.730469 85.023727 3437.755615 85.028908 77182.5 85.03373 6737.187012 88.039833 64352.660156 92.550797 5395.292969 95.115097 3081.782959 98.060341 98888.78125 102.055252 21893.158203 103.03891 12294.499023 103.531403 2951.48584 106.049973 26112.214844 108.044838 17336.552734 110.060387 10671.176758 111.348007 3289.982178 112.039597 6602.024414 115.149673 3579.598633 126.035896 6328.635254 126.054939 1211847.0 126.073936 8634.853516 128.070435 7009.080078 130.049728 29694.236328 131.033783 260562.65625 136.039062 45650.351562 144.06543 147582.390625 148.059982 41168.515625 154.049667 347834.78125 168.065613 9764.354492 172.029373 15668.152344 172.03569 14381.709961 172.06015 2529298.0 172.084778 16450.521484 172.090622 19213.525391 172.099686 6936.140137 172.116714 3956.907471 182.027939 4416.519531 182.044632 136696.15625 186.075668 30818.537109 190.07074 538457.375 200.055038 1214453.25 200.093201 8679.875 204.08783 3729.619873 214.052383 4032.080566 214.070648 49865.191406 218.065552 781093.8125 218.109253 5528.501465 232.081177 845525.8125 236.076065 366998.0 260.075775 14701.129883 278.086609 769347.9375 278.246429 7310.774902 END IONS BEGIN IONS TITLE=CCMSLIB00016348776 PEPMASS=300.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c1-5(12)19-4-7(10(17)18)11-6(9(15)16)2-3-8(13)14/h6-7,11H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t6?,7-/m0/s1 INCHIAUX=VCTROLWQVNDVJD-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348776 SCANS=5749 55.357029 1580.077881 76.157433 1802.169067 77.32486 1991.38208 83.435387 1759.252075 85.356377 2069.779541 86.302628 1964.714722 95.086182 2345.295166 96.068497 4752.934082 109.025253 2199.767334 124.086922 9262.724609 133.08757 2149.621094 152.031586 6595.368652 152.06842 1953.195679 153.015076 2674.357666 170.042236 3375.969727 178.097748 3999.557373 194.042862 3663.434326 194.281769 2190.20752 196.058273 3235.22583 207.499054 2500.009766 212.053284 2944.43457 222.014923 2609.54834 222.036972 62493.910156 240.046249 10960.178711 252.949539 2201.84668 265.18045 2181.341797 265.214844 4399.228516 282.057648 58156.554688 282.256378 2527.422852 283.263245 3730.268311 300.068329 134852.234375 300.118683 16386.572266 300.290466 2630.616455 END IONS BEGIN IONS TITLE=CCMSLIB00016348777 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-15(2,10-11-6-4-3-5-7-11)16-12(14(19)20)8-9-13(17)18/h3-7,12,16H,8-10H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=OZVAHWNUAWJXAJ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348777 SCANS=5750 54.874939 2267.290771 61.28104 1851.780884 65.32029 2024.244995 68.751984 2028.27063 84.044899 29455.791016 91.054688 596335.9375 92.057907 5236.794434 92.553017 2685.686035 94.10997 2091.20752 105.070007 5391.044434 116.06366 1741.897461 116.070671 76328.742188 119.085602 456364.6875 121.047852 2677.260498 130.0401 4264.701172 130.049774 80113.804688 136.111832 4489.099121 144.064529 3338.710205 145.049332 40892.546875 150.12767 5266.770996 151.07489 11001.951172 154.119217 2230.663086 160.086411 7592.99707 162.07579 125014.882812 162.087509 3163.394287 165.090286 3253.199707 182.118073 2593.998779 204.137665 6529.378418 205.141373 32084.726562 216.194504 2799.925781 234.148438 81766.1875 248.12706 4681.861816 252.595779 2208.247559 263.138977 4722.340332 280.153381 539963.0625 280.220612 3537.87085 END IONS BEGIN IONS TITLE=CCMSLIB00016348778 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-15(2,10-11-6-4-3-5-7-11)16-12(14(19)20)8-9-13(17)18/h3-7,12,16H,8-10H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=OZVAHWNUAWJXAJ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348778 SCANS=5751 51.469021 1755.282227 59.500839 2674.796631 61.67104 2677.452637 66.267792 2127.949951 69.18087 2049.373291 71.201134 1831.01416 73.575333 2036.877441 75.036186 2051.410889 82.575638 1908.786865 84.044907 17931.859375 84.081192 4589.022949 85.027397 2870.808594 85.084679 3553.294434 90.180847 2365.312256 91.05468 415152.5 92.057991 28128.708984 92.552109 14945.786133 95.049469 26610.587891 116.070702 47166.972656 116.404762 2298.985352 119.049217 98122.945312 119.085602 256764.1875 123.043617 3741.32666 123.080658 9633.253906 126.091492 2606.753906 128.070358 3696.206055 128.106979 2605.566895 130.049713 52508.457031 136.051376 11845.226562 136.07576 8042.131836 137.059723 15402.983398 145.049469 18970.185547 151.02063 3164.839844 151.049591 12768.325195 151.055664 7885.416016 151.075134 1715582.5 151.100143 10637.230469 156.064789 13098.722656 160.086609 21301.667969 162.075729 69259.132812 165.054031 8452.994141 175.130768 4764.800781 182.081314 4436.24707 187.143295 5299.258301 193.145493 3123.641113 205.104187 7146.195312 216.102768 3114.674316 220.152496 6825.218262 234.112885 15664.470703 234.148376 46073.421875 238.162735 6676.222168 242.954422 2686.052246 248.089905 3440.40625 262.106567 5150.416016 280.117188 347459.09375 280.152832 277799.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016348779 PEPMASS=280.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-15(2,10-11-6-4-3-5-7-11)16-12(14(19)20)8-9-13(17)18/h3-7,12,16H,8-10H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=OZVAHWNUAWJXAJ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348779 SCANS=5752 57.59058 2044.367065 80.832848 2106.712158 84.044907 10541.049805 91.054688 271534.875 92.058067 2251.148438 92.552422 9377.657227 116.070747 39030.84375 119.085609 237514.125 120.080856 2966.830078 130.049927 39960.699219 145.049332 14407.258789 151.07486 13016.319336 152.078552 6760.890625 162.075867 60522.066406 169.104797 5496.592285 177.798355 2453.297363 214.19339 2528.896729 232.739853 2331.106934 234.148376 33515.050781 239.193115 2323.263672 280.1539 274979.34375 280.221222 3125.371338 296.401398 2422.81665 298.905243 2006.867432 END IONS BEGIN IONS TITLE=CCMSLIB00016348780 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-11(9-4-2-1-3-5-9)8-14-10(13(18)19)6-7-12(16)17/h1-5,10-11,14-15H,6-8H2,(H,16,17)(H,18,19) INCHIAUX=GANMRZUVEQGHNY-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348780 SCANS=5753 57.42535 1710.925415 63.198818 1739.841797 65.162498 1668.491821 66.990196 1748.530884 81.660294 1968.678467 84.044762 5569.343262 85.317917 1688.969116 91.054642 3007.245605 92.549316 7267.683105 92.762741 2048.429199 102.05497 2458.75708 119.049248 6218.59668 119.073181 2505.352051 120.080566 1752.424561 121.064758 7728.364258 123.044098 4495.760254 125.253693 2292.020752 126.075607 1809.852783 135.067703 2764.028076 147.043762 3218.854004 147.691208 2002.870728 149.107834 2844.525146 151.075165 76074.054688 151.087433 3163.186279 165.054489 13330.03125 170.116653 2106.384766 176.106262 16145.540039 180.101501 6439.302734 186.091125 16695.816406 204.102127 11348.237305 219.29454 2076.563721 222.112122 57562.480469 232.096542 10980.087891 250.107101 22735.558594 250.154648 3119.026611 268.113129 11625.118164 268.204163 3616.156006 END IONS BEGIN IONS TITLE=CCMSLIB00016348781 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-11(9-4-2-1-3-5-9)8-14-10(13(18)19)6-7-12(16)17/h1-5,10-11,14-15H,6-8H2,(H,16,17)(H,18,19) INCHIAUX=GANMRZUVEQGHNY-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348781 SCANS=5754 62.982288 3029.746582 66.694977 2619.920166 72.337822 2876.361816 74.024406 2587.06543 74.921333 2927.98877 84.044907 309629.4375 84.049454 4583.338379 85.028931 25329.037109 88.978523 10016.664062 90.977081 37742.054688 91.04895 4527.571289 91.054619 78387.46875 92.548492 2817.809082 92.553383 8808.773438 95.006973 3006.210693 100.039543 3979.693604 102.055237 104386.171875 103.054497 10051.080078 105.069733 2989.406738 115.053886 2737.650391 118.06546 4720.074707 119.064407 4676.966797 119.073021 156621.75 119.079857 2523.059326 119.081787 3729.341553 120.080818 125027.703125 121.064873 14241.210938 127.637604 2889.935303 130.049698 23498.513672 130.065216 9272.119141 131.033585 8774.09668 131.085815 5910.739746 132.080566 4122.248047 138.05217 11486.959961 141.069672 18368.154297 141.274078 3022.340088 143.073013 5145.60498 143.084976 10275.827148 144.08078 32624.623047 151.075424 6744.135742 153.063141 15483.499023 158.096161 168847.75 158.964142 17999.486328 159.080292 15911.823242 168.080399 83346.945312 169.064224 23849.996094 181.060959 4192.469727 184.075592 26522.341797 186.091034 1052768.625 187.07518 5279.227051 197.060349 3968.759766 198.994766 8742.003906 204.101593 617512.5625 214.085678 42901.019531 217.005447 7053.800293 222.111206 7124.874023 224.991241 11189.833984 227.006851 13552.0 232.096359 811853.5625 250.106812 1397255.75 251.13652 9308.37793 268.11731 183396.90625 268.16153 48590.582031 276.634033 3148.029053 END IONS BEGIN IONS TITLE=CCMSLIB00016348782 PEPMASS=290.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-11(9-4-2-1-3-5-9)8-14-10(13(18)19)6-7-12(16)17/h1-5,10-11,14-15H,6-8H2,(H,16,17)(H,18,19) INCHIAUX=GANMRZUVEQGHNY-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348782 SCANS=5755 70.219254 4251.253418 71.773979 3649.450928 71.982697 7676.190918 86.015053 15116.49707 88.978622 17118.755859 90.977074 157015.828125 92.549919 9885.888672 92.555206 3378.431885 109.026169 6771.189453 113.705002 3469.254395 119.707314 3478.112549 153.015228 9536.469727 158.963852 108615.984375 160.073135 16040.282227 170.535019 3482.175537 171.802658 3944.610352 186.975693 6156.463867 198.995117 9559.561523 199.011902 6430.412109 207.957001 4181.995605 210.088318 4693.372559 211.105469 5710.720703 214.037857 3572.519287 217.005081 8448.669922 224.991211 24241.833984 226.95137 25171.654297 227.006561 48415.414062 228.099167 15437.165039 244.094101 13158.504883 254.050537 5495.242188 254.078079 303980.1875 272.028259 5734.592285 272.088684 1136372.625 275.998199 8613.533203 290.099152 1263091.0 290.167114 9540.03418 END IONS BEGIN IONS TITLE=CCMSLIB00016348783 PEPMASS=272.052 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H14NO8P/c9-6(10)2-1-5(7(11)12)8-3-4-16-17(13,14)15/h5,8H,1-4H2,(H,9,10)(H,11,12)(H2,13,14,15) INCHIAUX=BOKKYZSJGJNTSD-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:3018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348783 SCANS=5756 56.050289 3526.422363 68.00528 1959.000366 82.065666 38789.65625 84.039726 5439.024414 84.044884 130203.773438 84.050102 2143.763428 85.028923 6871.165527 92.552406 4404.96582 100.075897 12245.916016 100.466202 2034.783813 102.055168 7597.021973 110.060257 59916.71875 110.066887 1297.120361 119.299492 2095.700439 128.060623 5637.295898 128.070496 296156.9375 131.033783 4877.666504 137.059738 2574.105713 138.053741 3085.029297 146.080963 72305.429688 156.038879 3526.762451 156.06517 677068.0625 171.540558 2150.656738 174.07576 914677.4375 193.100723 6019.465332 226.046799 37136.636719 237.111908 2718.466309 237.183456 2865.229004 254.04158 20266.189453 272.029938 1913.221436 272.051971 70381.335938 272.16571 3001.490723 272.258026 7185.174805 272.292664 4017.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016348784 PEPMASS=294.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H14NO8P/c9-6(10)2-1-5(7(11)12)8-3-4-16-17(13,14)15/h5,8H,1-4H2,(H,9,10)(H,11,12)(H2,13,14,15) INCHIAUX=BOKKYZSJGJNTSD-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:2966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348784 SCANS=5757 50.256371 1634.554932 55.82888 1710.616821 82.065483 3545.948486 84.044724 9751.253906 84.819923 1939.11731 92.55027 12305.625 95.18129 2301.371826 100.075943 6921.943848 101.079247 5130.682129 107.710098 2131.974609 116.07122 2599.459961 120.966187 79163.304688 124.036636 7126.498047 126.05484 2568.191406 128.060608 3185.453857 128.070511 11104.016602 131.149185 2169.97583 144.065323 3990.640869 145.049362 4344.376953 148.111465 5599.859863 151.075119 4861.463379 152.066772 3199.882324 153.015915 4625.816406 154.048553 3082.871582 156.052689 4071.889404 156.065308 67884.132812 162.054642 2321.134521 163.058334 6033.760742 164.007736 6748.068848 164.070618 4069.118164 166.075821 3138.417969 168.026337 3330.365967 168.064484 23112.107422 169.067642 2611.496582 170.069977 8478.538086 172.059753 7716.271484 174.063736 7293.361328 174.076721 26846.957031 178.04718 564530.5 182.081131 19810.103516 183.084793 2667.453613 184.0858 19084.248047 190.962128 2566.519043 196.039322 5665.816406 196.0578 272551.53125 200.090576 3953.709473 202.059479 4640.76416 202.095886 3070.697021 204.065247 5543.958496 205.068619 17351.494141 206.093811 3405.700928 210.075806 4800.484375 212.080795 13385.939453 213.092789 2242.421143 214.068253 10786.55957 228.086258 4268.931641 230.020721 2695.933105 230.092575 8303.832031 234.085754 4884.510742 246.097488 11712.071289 247.100357 3714.597656 248.029083 7666.894043 248.102234 50392.039062 252.096542 3402.194092 252.917831 4726.213867 258.116364 4410.785156 259.099213 2708.050537 270.927643 6431.599121 272.888489 2437.812744 276.023834 260962.453125 276.124969 5145.371094 276.151672 4029.341309 294.034241 85839.03125 294.106415 37297.1875 294.137238 3213.362061 294.242615 5304.658203 317.94693 2514.653809 END IONS BEGIN IONS TITLE=CCMSLIB00016348785 PEPMASS=330.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16NO10P/c1-4(20-21(17,18)19)7(9(15)16)10-5(8(13)14)2-3-6(11)12/h4-5,7,10H,2-3H2,1H3,(H,11,12)(H,13,14)(H,15,16)(H2,17,18,19)/t4-,5?,7+/m1/s1 INCHIAUX=FFCUKQGBKQEVSZ-XWGOABOUSA-N PUBMED=2-oxoglutaricacid_Amine_batch3_P3_F7.mzML:scan:3031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348785 SCANS=5758 51.18338 1639.595093 69.026703 1802.295898 76.338043 2087.397217 79.958107 1954.121338 85.028816 2276.002441 90.231071 2161.52832 92.547699 1979.814575 92.55278 7716.439941 93.647217 2342.856934 95.333923 1905.934204 96.373367 1980.950439 102.055267 5229.986328 103.30468 2264.715332 106.614807 1986.095093 126.055031 34024.300781 136.038635 6488.192383 154.049454 14493.416016 168.064896 3410.921875 182.044342 10852.957031 186.075836 93774.59375 186.092773 3836.94751 214.070679 56457.90625 232.059464 3886.745605 232.081329 51293.257812 239.476822 2429.651367 330.060944 2602.40332 END IONS BEGIN IONS TITLE=CCMSLIB00016348786 PEPMASS=340.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO10/c14-6(8(17)9(18)10(19)12(22)23)4-13-5(11(20)21)2-1-3-7(15)16/h5-6,8-10,13-14,17-19H,1-4H2,(H,15,16)(H,20,21)(H,22,23)/t5?,6-,8+,9+,10-/m0/s1 INCHIAUX=CQUGGHQLWBDMQI-BDRGPGAYSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348786 SCANS=5759 54.151821 95192.507812 55.018879 168684.625 71.013367 337516.09375 71.049728 125350.828125 73.028931 224295.078125 73.531738 113255.484375 81.034233 847522.3125 82.065582 695200.0625 84.081062 466122.78125 84.085403 102907.726562 84.245972 107407.742188 85.028877 546940.0 85.14325 101550.078125 86.059647 109909.59375 87.044434 150768.078125 92.549789 518605.0 96.081177 257321.265625 97.028877 805687.9375 98.060471 6740745.0 99.044342 756323.0 100.075844 416692.3125 101.059998 163357.65625 106.881729 112170.90625 110.06031 2998637.0 112.075951 1748279.375 114.055252 292976.8125 115.039146 995827.25 116.070847 2393377.5 124.075699 367839.28125 125.023438 5070367.5 125.030907 73456.4375 125.032806 119283.101562 126.055061 133056.78125 128.070618 5992561.0 128.080353 230055.71875 130.086258 2004181.75 132.06543 1171739.875 133.049377 1158284.125 140.070023 418144.8125 142.086136 644578.625 143.033829 326139.375 144.053787 204759.21875 144.065445 6827338.5 144.074524 120038.921875 144.077164 183647.3125 145.049362 119793.210938 152.070435 1418337.5 154.086319 292666.40625 156.065247 1989590.25 158.080704 180074.125 160.060013 388043.40625 162.075882 2406726.0 166.086075 247158.65625 170.08107 261379.140625 174.075958 2649132.25 178.070877 2372576.0 178.085815 216108.796875 180.064377 151214.53125 184.097061 271669.4375 186.075439 270487.625 188.091721 354359.5 194.080704 921504.5 194.429306 108036.554688 196.081039 346659.21875 196.096985 432612.65625 198.075912 1197291.25 200.091766 276899.28125 204.065689 177090.125 204.083801 113409.039062 212.070709 260605.796875 212.091446 6310676.0 214.10675 307625.84375 216.086502 1254867.875 218.10202 703326.875 222.07579 651363.4375 228.08757 152879.984375 229.094254 208648.9375 230.080154 164083.9375 230.10202 2135132.0 234.097153 980294.1875 240.086472 1377509.0 242.101654 290846.625 246.097092 526531.375 248.11261 706225.4375 258.096924 10561217.0 264.106506 450197.0625 276.107483 19842448.0 280.100189 144347.5 286.091766 521283.34375 294.049316 288187.65625 294.117859 46601200.0 294.171143 206810.921875 294.18457 268750.875 304.102325 5817361.0 304.137085 292081.6875 322.112854 10045820.0 340.0383 588283.1875 340.054871 454919.0625 340.123352 85890592.0 340.191925 485653.46875 340.208557 624574.9375 353.417114 135130.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016348787 PEPMASS=346.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO8/c1-24-11-6-8(2-3-9(11)17)4-5-16-7-10(18)12(19)13(20)14(21)15(22)23/h2-3,6,10,12-14,16-21H,4-5,7H2,1H3,(H,22,23)/t10-,12+,13+,14-/m0/s1 INCHIAUX=SBKLKSJJQVEEME-ASEORRQLSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348787 SCANS=5760 51.051929 6054.833984 71.408531 7579.466797 77.0392 7263.811523 79.055153 12113.269531 85.287003 8557.099609 86.53524 21421.117188 91.048927 9662.447266 91.054733 335513.65625 91.059464 6956.481934 92.549797 12844.499023 92.555008 8697.172852 95.049568 198205.40625 98.060204 8153.083496 99.008331 7194.686523 115.038979 27982.158203 118.610863 8201.693359 119.049263 680108.1875 119.05587 11903.813477 123.080307 47109.976562 125.023369 43214.046875 132.065475 91919.882812 133.049332 41859.160156 136.051559 95100.0 137.059479 91788.835938 144.065521 36982.480469 151.028885 13796.399414 151.049728 72834.101562 151.055542 54992.167969 151.075195 11948676.0 151.095306 64344.84375 151.100769 84667.296875 151.107239 22537.859375 151.114609 16813.326172 151.128998 14703.87207 160.059814 9516.098633 163.07489 34106.027344 168.1017 21033.501953 178.070801 498833.96875 180.101639 197005.125 190.070938 116157.570312 194.11731 8539.599609 196.081375 712398.375 208.081146 141174.34375 235.121078 17410.183594 252.122391 12307.388672 270.132782 143680.28125 270.160278 11929.208008 282.133362 15081.524414 283.177979 8966.654297 300.143494 56119.402344 304.465576 7241.713867 305.157837 13668.177734 328.13855 403964.21875 345.986633 15312.103516 346.060974 62486.679688 346.149078 10303396.0 346.217346 46005.835938 346.237885 68166.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016348788 PEPMASS=368.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO8/c1-24-11-6-8(2-3-9(11)17)4-5-16-7-10(18)12(19)13(20)14(21)15(22)23/h2-3,6,10,12-14,16-21H,4-5,7H2,1H3,(H,22,23)/t10-,12+,13+,14-/m0/s1 INCHIAUX=SBKLKSJJQVEEME-ASEORRQLSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348788 SCANS=5761 50.236771 3166.103027 87.528458 5229.98291 92.030708 11039.820312 92.550392 18337.5625 106.065422 11041.904297 108.328468 3372.201904 109.025726 4739.038086 113.021553 3911.591797 135.005112 64200.675781 147.090851 6345.754883 151.075012 22708.724609 151.086243 4389.07666 153.015427 31316.791016 157.010391 16655.669922 160.042404 11288.091797 168.099457 9332.901367 171.025467 27983.818359 173.057098 41645.121094 174.058548 10600.49707 175.086533 9978.151367 178.058655 10584.833984 180.101746 8153.813477 183.026199 12282.043945 189.069 9638.90625 190.083969 18375.357422 201.036911 44976.816406 202.083633 615612.625 214.08313 24430.4375 216.10112 4106.586914 218.062805 9198.09082 230.062897 5647.893555 232.071167 8026.326172 232.09407 18282.613281 270.110077 12692.053711 274.104462 64842.007812 276.122559 5131.115234 288.119873 15365.197266 292.115875 11420.148438 304.114441 5122.440918 305.158508 57686.507812 306.13147 5193.375977 307.111145 16145.600586 324.138214 12031.134766 327.13855 13821.818359 332.109711 121403.242188 337.140442 4577.071777 350.030518 14132.714844 350.051544 9098.777344 350.120361 2148385.0 350.208618 15563.838867 368.033936 27010.896484 368.054199 24047.326172 368.131042 4264788.5 368.204865 16788.34375 368.227814 32588.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016348789 PEPMASS=373.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1 INCHI=InChI=1S/C15H20N2O9/c18-9(11(21)12(22)13(23)15(25)26)5-16-8-3-1-7(2-4-8)14(24)17-6-10(19)20/h1-4,9,11-13,16,18,21-23H,5-6H2,(H,17,24)(H,19,20)(H,25,26)/t9-,11+,12+,13-/m0/s1 INCHIAUX=INURNYGLAUFLCB-SQNXGDPESA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348789 SCANS=5762 56.31493 81293.90625 57.173512 77356.796875 61.029209 194549.78125 67.007973 85851.03125 73.028976 119476.46875 74.024429 94330.648438 74.52108 293227.03125 85.028763 97430.648438 87.044342 141472.359375 92.551208 399096.5 94.065277 120332.945312 97.028587 183894.390625 99.007637 218424.96875 105.058823 442009.875 106.064941 269259.375 115.038918 282175.15625 118.065048 132600.046875 119.036827 226042.90625 120.044357 1760953.625 125.0233 437349.25 130.064728 102740.382812 132.043961 368471.125 133.049576 572995.125 146.05957 652603.125 161.070389 374196.03125 161.082535 131375.28125 162.041702 133528.265625 162.054703 2732131.25 163.086105 331298.8125 172.075516 188212.71875 174.054337 337899.5 176.069611 182963.015625 187.061691 524857.8125 188.070328 209342.734375 190.086929 130554.148438 192.065033 1385594.125 195.074509 145647.296875 200.070969 144429.671875 200.752182 102914.710938 206.080627 213814.96875 207.056274 217233.21875 207.076111 5774985.5 207.091125 96200.851562 208.096191 101404.085938 216.064972 232951.25 218.080811 938452.8125 221.092468 515004.3125 222.075638 9807002.0 233.090363 112896.609375 234.076447 455428.59375 247.070526 109860.320312 252.08606 3668727.75 254.10228 438404.09375 262.070679 357929.8125 262.095734 146519.421875 272.112732 207397.203125 280.080994 12662246.0 291.09549 149691.5 297.943176 147503.6875 297.981842 185085.671875 298.001343 354983.15625 298.02124 1044034.0 298.035767 812103.625 298.091522 145435888.0 298.147705 868376.1875 298.161499 1053165.75 298.181732 323727.4375 298.221802 172163.203125 355.115143 238286.3125 373.123169 2500440.5 391.697113 107344.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016348790 PEPMASS=399.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C17H22N2O9/c20-8-1-2-10-9(4-8)7(5-18-10)3-11(16(25)26)19-6-12(21)13(22)14(23)15(24)17(27)28/h1-2,4-5,11-15,18-24H,3,6H2,(H,25,26)(H,27,28)/t11-,12-,13+,14+,15-/m0/s1 INCHIAUX=QABVDSYCKPIWAQ-AHDPXTMNSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:2025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348790 SCANS=5763 50.35828 83216.921875 51.015511 109336.898438 60.044998 296561.59375 61.029781 95360.015625 71.013412 118916.460938 74.024223 158799.640625 82.567787 93070.117188 85.028778 126811.820312 86.024017 358233.4375 88.039803 3178894.0 92.550407 271376.34375 97.029137 517891.6875 98.06015 106442.75 99.782661 152788.234375 100.039238 240159.71875 102.055077 127118.695312 113.023514 563829.0625 114.054977 251412.875 115.038933 420284.125 120.081108 156598.015625 124.039391 251071.375 125.023117 1092904.125 126.054588 154290.578125 128.034286 134859.890625 130.049774 147452.875 132.065567 1242359.625 132.08046 328992.0 133.049698 661698.0 134.059845 2375838.0 142.049683 1070836.25 143.033371 135233.421875 146.044067 147514.21875 146.060043 425410.21875 148.075455 35570500.0 150.075851 173746.140625 158.060013 903240.4375 159.067749 265299.5625 160.039139 278715.375 160.060181 2446164.0 160.075348 6259385.0 162.054672 26015604.0 170.044495 698130.25 174.078583 480287.25 175.086197 368683.03125 176.070023 305540.78125 178.070755 5074996.5 185.496078 135763.53125 186.054596 2453166.5 187.085892 287863.15625 188.055099 15465658.0 196.081375 8965882.0 198.039658 700179.75 204.025253 481652.25 204.065277 78399824.0 204.105118 483672.375 206.065323 1901208.0 207.950287 137924.875 234.060425 15152688.0 252.070877 9220643.0 259.108246 294957.9375 305.11319 129361.007812 335.123108 1174544.375 353.087952 250276.71875 353.133484 9209124.0 381.128479 1681560.875 388.810944 111553.679688 399.139069 53376404.0 399.245636 339543.0625 407.786469 121431.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016348791 PEPMASS=421.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C17H22N2O9/c20-8-1-2-10-9(4-8)7(5-18-10)3-11(16(25)26)19-6-12(21)13(22)14(23)15(24)17(27)28/h1-2,4-5,11-15,18-24H,3,6H2,(H,25,26)(H,27,28)/t11-,12-,13+,14+,15-/m0/s1 INCHIAUX=QABVDSYCKPIWAQ-AHDPXTMNSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:2021 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348791 SCANS=5764 66.770882 3511.664551 87.525757 3568.34375 90.032318 3902.773926 92.553352 23652.25 96.005882 8550.016602 105.277733 7768.472168 109.076439 5545.241699 113.020653 4670.97168 125.021103 4562.364746 137.566208 4026.686035 138.999329 5304.140137 139.269302 4425.523926 140.498276 3812.056641 150.999756 4080.322998 157.010361 4886.049316 160.075348 7612.745605 162.054718 4283.768066 169.010086 24042.345703 170.091583 6027.048828 182.056976 10195.31543 187.021057 110811.898438 188.441666 4434.379395 198.052261 461783.625 200.052795 64799.148438 201.037018 6625.029297 204.064636 11284.158203 211.08316 15154.673828 212.051941 20116.355469 212.102737 8586.416016 213.10611 8273.669922 214.107559 8580.692383 216.063278 7911.20752 218.063141 645849.375 224.100998 7801.376953 225.105621 6024.279297 226.047058 433399.15625 230.063141 293247.875 239.078751 8595.423828 243.073029 21007.355469 244.078827 5046.245605 255.072983 9929.202148 256.043274 22653.53125 257.050812 9046.030273 265.094879 9387.253906 274.022461 10052.138672 274.052856 240663.703125 275.061371 7537.297363 284.827881 4465.43457 298.91925 5549.113281 327.095337 8391.424805 329.785431 4647.852539 357.104095 17630.029297 359.120514 11166.810547 362.639282 4675.042969 375.115234 52169.441406 382.10965 16301.768555 385.098633 9756.304688 403.111053 433981.15625 403.168365 32899.304688 420.967865 9268.195312 421.003082 29394.716797 421.029327 22549.166016 421.120972 4532356.5 421.216522 16551.253906 421.239563 28762.058594 421.273071 14989.297852 END IONS BEGIN IONS TITLE=CCMSLIB00016348792 PEPMASS=310.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C12H23NO8/c14-7(9(17)10(18)11(19)12(20)21)6-13-5-3-1-2-4-8(15)16/h7,9-11,13-14,17-19H,1-6H2,(H,15,16)(H,20,21)/t7-,9+,10+,11-/m0/s1 INCHIAUX=FLLJIXZDVKCVNF-IANFPDNMSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348792 SCANS=5765 52.49255 3297.711182 56.324219 3145.418457 57.034309 4464.740723 69.03418 6926.676758 69.070549 24850.511719 69.626106 3409.131104 73.02951 5321.006348 77.535538 9428.411133 78.967049 3725.244385 81.033699 4286.209961 85.028931 6768.155273 87.04464 4291.081543 91.447067 4299.341797 92.55085 8351.081055 95.085403 4066.261963 96.081268 20172.408203 97.02829 12827.057617 97.065071 11424.091797 98.096863 135380.53125 99.007927 8435.476562 99.044212 13324.382812 112.112427 35191.394531 114.054688 4770.753906 114.091583 173102.0625 114.099762 5802.615723 115.039253 23674.589844 115.075829 19696.707031 115.094551 4597.311523 125.023308 63977.527344 125.154213 3692.181152 126.091377 263328.15625 126.099274 3725.018799 127.038841 10208.852539 132.06572 21611.931641 132.101898 82332.195312 133.049469 43752.417969 138.091156 5329.051758 140.106918 40129.058594 144.101822 220613.515625 144.111313 4894.92334 144.113297 9287.413086 145.049789 4835.974609 156.101486 29659.933594 158.081589 6547.614746 158.117584 39915.503906 160.060532 4663.093262 164.106934 7925.890625 168.101746 48649.160156 170.117828 24515.033203 174.112381 40387.359375 178.071091 46072.449219 182.117249 7227.675781 184.096329 5310.783203 186.076126 4394.102539 186.112152 11546.505859 192.101746 5664.755859 194.117203 14655.419922 196.08165 7438.552246 198.112427 45456.9375 199.084488 5731.000488 199.120041 70584.695312 200.127655 11380.774414 204.086044 9551.806641 204.123032 7965.063965 210.111969 11901.882812 212.128021 12832.098633 216.122696 75771.898438 219.549255 4131.34375 220.096893 4260.518555 228.122803 131311.15625 230.138412 27811.332031 232.081207 5958.388672 234.133301 137679.640625 238.107224 10959.518555 246.133301 69088.054688 250.091385 13086.364258 256.117493 26248.310547 264.110077 6020.405762 264.143982 82831.671875 272.415588 4808.437988 274.104126 5572.082031 274.12793 266086.9375 292.138489 703191.0625 310.073792 30792.521484 310.088837 16572.238281 310.149048 4691532.0 310.208679 25379.994141 310.223419 32965.457031 310.245026 11297.915039 END IONS BEGIN IONS TITLE=CCMSLIB00016348793 PEPMASS=310.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C12H23NO8/c14-7(9(17)10(18)11(19)12(20)21)6-13-5-3-1-2-4-8(15)16/h7,9-11,13-14,17-19H,1-6H2,(H,15,16)(H,20,21)/t7-,9+,10+,11-/m0/s1 INCHIAUX=FLLJIXZDVKCVNF-IANFPDNMSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348793 SCANS=5766 56.552219 4956.288574 59.408852 5229.945312 59.486191 5236.783691 59.84013 4760.348633 60.04501 6276.98877 61.028999 19736.0 69.034233 34510.984375 69.070663 67124.3125 70.06572 8657.333984 71.049393 25352.746094 73.02877 24283.181641 73.065193 18103.560547 75.202187 5654.576172 77.535179 21891.720703 77.539108 7169.763184 81.033653 19651.113281 83.049339 9882.87207 84.044762 11289.369141 85.028519 15872.367188 88.039993 46415.589844 92.553032 25083.525391 95.049217 6413.119141 96.081131 60999.804688 97.028671 36195.082031 97.065086 35503.90625 98.059929 11619.726562 98.096786 368986.15625 99.007561 20853.650391 99.038689 9714.492188 99.044411 127382.992188 102.054901 9740.777344 103.039253 6479.787109 106.049721 29699.763672 107.815781 6252.385254 109.028687 7398.095703 112.11219 73435.210938 113.023247 13603.208984 114.054649 15628.929688 114.091553 432807.84375 115.039253 57084.691406 115.075623 58380.488281 116.07032 6884.874512 117.054329 28074.111328 122.059563 8915.700195 125.023422 155517.59375 126.091362 660134.4375 126.099876 11690.325195 126.104713 10726.355469 127.030212 7514.894531 127.038979 112959.601562 130.003647 6816.755859 130.049026 15665.890625 130.74437 6368.28125 131.033936 39593.855469 132.065369 58477.574219 132.092178 11558.574219 132.101807 226509.015625 133.049591 103963.398438 134.080383 6795.95166 140.07045 9146.556641 140.106903 118494.828125 142.086105 10621.705078 144.101761 582926.625 144.112244 8439.197266 145.049713 80050.476562 146.611938 5894.659668 148.060074 42093.824219 152.090927 7288.375488 152.106476 12505.94043 156.101852 81105.023438 158.080688 17474.875 158.117355 102862.179688 159.075882 7475.404297 162.074951 18972.207031 164.107025 34299.664062 168.088226 10707.34668 168.10173 149477.015625 170.116821 54307.351562 174.112137 86333.164062 178.07074 115482.515625 180.086548 7282.933594 180.100876 10645.254883 181.109039 11001.65625 182.116577 13105.208984 184.097305 9849.957031 186.075546 62702.40625 186.112518 30617.414062 192.101181 20840.230469 194.117157 29745.212891 196.060654 7803.015137 196.081039 18353.355469 198.112259 120652.40625 199.101562 9292.417969 199.12001 215403.984375 200.128113 16264.303711 204.086441 102139.335938 204.122711 36502.132812 210.113068 38381.023438 212.12764 31947.177734 214.070328 32550.359375 214.814453 7026.979004 216.122849 186992.890625 222.096878 18406.169922 228.122711 352169.8125 229.118286 10459.28418 230.138229 66612.039062 232.081131 121655.640625 234.13327 342840.1875 234.157059 15579.574219 238.106125 24066.023438 246.097122 56157.921875 246.133087 178598.875 247.127838 24378.724609 250.091629 178835.25 250.130249 9400.399414 256.117615 75583.882812 264.107208 92703.429688 264.143433 208965.96875 264.171783 11990.042969 268.101471 25788.630859 274.096558 15193.50293 274.12796 666666.625 292.104492 110138.703125 292.138275 1717699.375 292.204285 10658.361328 293.133911 153892.234375 310.117004 493763.53125 310.148834 10941897.0 310.207825 63136.585938 310.223236 80501.703125 310.244507 29542.306641 310.2659 17128.449219 315.712708 7608.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016348794 PEPMASS=367.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O9/c1-7(17)16-8(13(22)23)4-2-3-5-15-6-9(18)10(19)11(20)12(21)14(24)25/h8-12,15,18-21H,2-6H2,1H3,(H,16,17)(H,22,23)(H,24,25)/t8-,9-,10+,11+,12-/m0/s1 INCHIAUX=SMCRHACXGJVXBU-HGCLJGPKSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348794 SCANS=5767 51.296741 8978.333984 54.12112 7961.40918 63.416019 11272.788086 84.076202 21533.845703 84.081367 707990.25 84.085747 8849.484375 84.086693 13232.543945 85.065323 29718.574219 86.096901 39184.835938 87.728012 9635.272461 91.791389 18455.257812 92.551208 76190.882812 92.7939 9515.080078 96.044777 15533.321289 96.081192 26338.693359 96.259171 11021.06543 97.028839 27276.345703 98.096703 63821.78125 101.107391 11107.592773 110.096733 39900.757812 112.076103 17041.365234 112.111847 11511.916992 113.107491 57695.070312 114.054962 12471.733398 115.039253 22627.806641 115.293152 10212.647461 119.057648 9776.50293 120.080589 16089.013672 122.095993 15479.259766 125.023277 139382.09375 126.091263 209604.015625 127.12281 14928.958008 128.070633 45959.300781 128.106796 37583.242188 129.102234 236585.3125 130.086258 564991.8125 132.065491 38452.976562 133.049469 37800.558594 134.096558 20519.550781 137.106995 13981.607422 138.09079 27428.964844 141.101334 16458.09375 142.085815 91690.101562 147.112137 37652.292969 148.112198 16272.304688 150.091614 54979.480469 153.10199 22961.984375 154.086456 24617.675781 155.117676 285828.09375 155.129791 22842.951172 157.133087 26094.8125 159.112549 37041.023438 167.117996 14625.695312 171.112625 27845.832031 172.096588 118493.476562 178.071075 177989.40625 178.085693 20945.134766 180.100952 13943.395508 182.116653 22980.4375 184.097061 23412.650391 186.112091 40648.820312 189.12326 173635.515625 196.081512 50344.191406 197.128128 22777.615234 200.128204 12075.302734 201.123123 252802.125 213.122864 91641.289062 215.13884 24045.046875 225.124283 21071.738281 226.107269 29078.269531 227.138977 138605.25 231.133194 17259.277344 243.133636 35093.941406 244.117523 477020.875 246.133911 31508.212891 247.525818 11643.960938 255.133347 241030.03125 256.141541 16520.615234 262.128326 814429.1875 267.133636 40786.019531 271.128754 26068.115234 273.143616 74580.742188 280.138641 38698.605469 285.144043 268218.46875 289.138977 277510.9375 303.15451 37638.957031 305.170776 22792.369141 307.149597 355229.28125 313.138336 93512.382812 325.160034 459865.59375 331.149292 141921.140625 349.159943 1449510.75 367.074646 59922.066406 367.093964 40935.144531 367.170532 8146988.0 367.247131 45536.164062 367.266144 58186.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016348795 PEPMASS=314.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H23NO6/c1-9(7-10-5-3-2-4-6-10)16-8-11(17)12(18)13(19)14(20)15(21)22/h2-6,9,11-14,16-20H,7-8H2,1H3,(H,21,22)/t9?,11-,12+,13+,14-/m0/s1 INCHIAUX=ZNHCAYOTDYRGRQ-IJJMIOSWSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348795 SCANS=5768 60.045311 42912.644531 69.034126 92943.164062 71.049812 31478.902344 77.0392 56137.652344 79.05468 96651.328125 83.049393 35626.203125 84.044952 58311.503906 85.028687 60634.003906 86.060257 37850.976562 87.044724 41555.882812 92.551407 157378.078125 95.049721 39451.390625 96.044823 73664.9375 97.028717 56587.675781 99.00824 45404.308594 99.044479 136223.921875 102.055138 30939.767578 103.039917 27548.275391 103.05468 99899.023438 105.055649 146440.09375 105.070183 19183350.0 105.08139 89714.085938 105.084953 133461.984375 107.468727 28882.185547 111.044121 82345.109375 113.02375 30950.869141 114.055077 284896.375 115.039169 289015.15625 120.081123 215346.390625 124.039223 104551.835938 125.02346 66399.273438 127.039223 195873.625 129.054764 200466.640625 132.065445 1886764.0 132.080399 43843.316406 133.049377 467915.84375 134.096634 65801.875 138.054657 103699.820312 139.038742 799820.5 141.044556 24715.666016 141.054565 158556.859375 145.049698 80389.109375 147.065063 103167.546875 150.07579 139914.046875 154.049759 56699.859375 156.065369 233720.21875 156.077057 42386.648438 157.049576 109953.273438 159.065018 29401.142578 160.060028 270488.65625 174.076065 251699.921875 175.059753 593887.4375 176.091507 50467.632812 178.070755 2847605.75 184.94519 25934.144531 192.086349 9049802.0 192.133163 38451.042969 193.070419 79498.140625 210.096863 8344888.5 224.270264 24738.951172 260.127625 27172.646484 278.138794 126046.578125 296.148621 601236.0625 314.159149 8376032.0 314.198669 40416.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016348796 PEPMASS=419.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N4O9/c1-20-7-18-5-8(20)4-9(15(26)27)19-11(22)2-3-17-6-10(21)12(23)13(24)14(25)16(28)29/h5,7,9-10,12-14,17,21,23-25H,2-4,6H2,1H3,(H,19,22)(H,26,27)(H,28,29)/t9-,10-,12+,13+,14-/m0/s1 INCHIAUX=VDGHIFWSAAZHAU-YRASXDPISA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348796 SCANS=5769 51.402 13315.125 53.024792 19142.148438 60.156731 13029.254883 69.250603 14096.371094 75.294273 14682.206055 81.033928 27234.873047 95.060982 32900.992188 96.068703 109670.875 97.076263 40146.855469 102.055367 23099.943359 104.792183 26081.855469 109.076286 1570912.25 109.082687 24778.8125 110.071533 721334.3125 110.0793 31404.421875 121.075432 17692.234375 124.086884 215514.8125 125.023407 27395.421875 125.071159 27920.646484 126.055153 33305.195312 126.102531 325007.40625 131.193604 15476.936523 133.04921 24402.699219 138.102783 20594.734375 139.038757 35072.925781 144.065384 397387.28125 146.081696 17855.578125 150.102432 179604.46875 152.08165 618136.875 152.094086 16501.099609 153.065598 547503.5625 154.049942 20699.292969 156.065689 17708.101562 156.076584 702422.5 156.086823 12007.856445 156.78244 16599.375 162.075821 31169.869141 164.081497 111428.796875 166.097534 124765.179688 168.064392 24307.085938 168.1129 1065478.125 170.092163 1874766.25 172.059326 18485.697266 180.076691 241117.3125 180.112778 309471.9375 182.091019 24198.601562 190.070816 833562.0 192.076248 28835.392578 192.870529 17848.453125 194.092163 534806.0 196.071198 22745.097656 197.139374 19892.398438 198.087021 730658.875 198.105103 37120.496094 204.086365 299017.0625 206.092346 28169.804688 208.081238 531969.5 209.140213 39208.136719 210.086578 234428.1875 212.102631 5029654.0 220.066864 45160.222656 222.096771 218789.234375 224.102585 2160447.5 232.081879 51475.464844 236.112534 24458.435547 241.129028 289364.25 250.090805 49867.332031 253.128983 204432.703125 264.108429 83100.640625 267.117737 34202.046875 267.144104 23262.560547 268.102173 187784.609375 274.102753 16330.15625 282.086884 29305.412109 282.117828 651422.1875 303.144928 72924.757812 307.138885 179932.484375 319.138763 112788.84375 321.155365 61939.703125 337.152191 26657.548828 357.177643 87350.460938 365.148071 29931.539062 373.170319 19547.908203 383.155365 150286.4375 387.148315 37248.25 401.165955 4895318.5 419.058777 66268.546875 419.087219 35726.65625 419.176453 9487872.0 419.291992 67165.789062 426.025665 17226.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016348797 PEPMASS=473.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C20H28N2O11/c1-33-20(32)12(7-10-5-3-2-4-6-10)22-18(29)11(8-14(24)25)21-9-13(23)15(26)16(27)17(28)19(30)31/h2-6,11-13,15-17,21,23,26-28H,7-9H2,1H3,(H,22,29)(H,24,25)(H,30,31)/t11?,12?,13-,15+,16+,17-/m0/s1 INCHIAUX=QCHCXTQTCMYWKW-KOFPSAAZSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348797 SCANS=5770 50.573689 326707.9375 52.30928 132357.203125 52.572239 364034.71875 52.574909 4373441.5 54.630619 122695.75 55.018681 169188.25 56.05014 489881.21875 56.25172 140380.125 58.065681 600659.3125 58.100319 153168.21875 59.627769 117630.226562 63.000179 148970.890625 67.485939 132535.375 69.034088 249414.71875 70.029388 451904.1875 71.013443 328331.9375 73.028954 214467.875 81.034081 889141.1875 82.029343 1043213.0 84.045036 1160758.125 86.060463 159709.921875 87.044342 490264.46875 88.039841 1638174.875 91.054871 416478.125 92.50515 160111.421875 92.550507 981255.75 96.044563 345396.59375 97.022774 237339.9375 97.028793 3202251.0 98.060463 392025.65625 99.044312 284179.875 100.03315 208296.109375 100.039703 5668730.0 102.055313 6889707.5 102.062187 291125.21875 103.039291 204190.890625 103.055199 142709.984375 112.07579 308871.46875 114.055183 822968.0625 115.039169 2163700.0 115.2798 166879.9375 120.044434 197753.25 120.068199 198721.453125 120.080917 12602434.0 120.088387 212970.515625 121.064941 554067.5625 122.059898 418020.5625 124.039047 429795.6875 124.075943 138142.234375 125.023376 5967845.0 126.054817 329011.90625 128.070602 193964.921875 130.049835 238499.78125 130.086151 176261.703125 131.049057 526619.8125 132.065369 3015426.5 132.080704 832045.0625 133.049561 1266837.375 133.066116 148364.40625 133.077698 129968.882812 138.054626 410228.375 138.716049 166468.203125 140.070023 456925.25 142.049698 2737547.75 142.086487 180490.15625 143.033691 793765.5 146.080643 393356.53125 148.038177 152786.796875 148.075653 351422.84375 150.054825 454640.0625 152.034332 171249.28125 156.065353 342745.125 158.081009 4289738.0 158.093979 334519.1875 160.060226 8719274.0 160.070999 120406.671875 161.044098 534599.0625 163.074997 1280894.125 163.763199 170308.875 164.105118 149276.546875 166.049362 634853.0 168.064987 507985.65625 170.045135 736038.6875 172.060745 185900.421875 172.075211 190270.203125 175.086151 1233628.0 176.091278 805639.125 178.070786 7789606.0 178.084396 210193.71875 180.101654 28663450.0 183.45842 188675.875 184.060257 4794988.0 186.0755 536567.75 188.037567 309345.15625 188.055161 11657691.0 188.072906 336555.59375 189.102097 1074463.25 190.069992 321890.84375 190.085938 494585.28125 192.085495 190420.40625 192.101776 2227340.75 194.044464 319528.71875 196.081223 2138542.0 200.070511 2401822.25 202.070862 7482447.5 202.085876 190591.34375 204.086395 10568849.0 206.065704 19069806.0 212.054993 669080.75 217.097458 537517.6875 218.080673 485064.53125 220.081329 803016.4375 222.096893 11970723.0 222.11911 389677.28125 228.063614 248697.1875 229.097275 401639.875 230.065567 37575616.0 235.1073 2072382.75 235.128998 254546.859375 245.089813 228208.53125 247.107697 1548024.875 248.07605 34516500.0 249.123291 2479686.25 257.091095 453976.15625 260.091187 1365105.25 266.086639 83357448.0 266.133728 435693.875 266.145905 669683.625 276.070923 1375458.5 277.11795 338707.0625 289.11731 433523.0625 290.101379 157987.21875 294.273773 166535.46875 295.128418 636109.25 307.128601 266069.59375 308.112549 205264.078125 319.129791 206784.140625 330.052979 165922.640625 331.129852 185240.96875 335.122925 5300993.5 342.272034 179725.21875 349.139709 1139444.25 353.134583 1594284.75 363.118073 635275.6875 367.151733 183082.046875 373.141876 347860.53125 375.758911 163133.296875 377.132629 352846.4375 379.147491 342646.6875 391.151123 516396.46875 395.105255 295872.15625 395.144226 12740415.0 409.1651 208675.234375 413.154785 10894612.0 437.155365 1230965.75 455.165375 6111164.5 455.23114 245160.734375 467.269745 207724.734375 473.175964 79538768.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348798 PEPMASS=495.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C20H28N2O11/c1-33-20(32)12(7-10-5-3-2-4-6-10)22-18(29)11(8-14(24)25)21-9-13(23)15(26)16(27)17(28)19(30)31/h2-6,11-13,15-17,21,23,26-28H,7-9H2,1H3,(H,22,29)(H,24,25)(H,30,31)/t11?,12?,13-,15+,16+,17-/m0/s1 INCHIAUX=QCHCXTQTCMYWKW-KOFPSAAZSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348798 SCANS=5771 53.016159 191785.1875 55.01437 243097.0625 55.017311 3151078.5 58.403622 53923.859375 62.195599 55648.859375 88.228218 56028.273438 92.550789 416474.0 102.632332 77998.351562 113.020844 69261.609375 119.729057 61526.410156 123.786781 141790.859375 135.005173 97984.1875 151.000351 81076.28125 168.997437 74139.375 169.010056 305890.96875 170.077988 109242.03125 171.355209 63110.367188 182.077972 112105.726562 187.021286 1150086.5 190.04744 224661.609375 200.052582 507482.34375 201.036819 79946.382812 202.083572 8686923.0 212.069031 138012.546875 218.046951 67978.046875 218.063171 2797763.75 226.068146 2962695.5 244.07872 15429931.0 256.066589 96305.546875 256.094025 2913934.75 258.073517 126726.390625 271.10437 355696.96875 298.053925 84982.5625 300.083679 4647554.5 300.118561 114201.015625 316.063232 1989962.0 317.108612 321408.9375 329.110718 500342.46875 343.125122 91254.140625 357.141388 154628.953125 359.12085 114976.8125 383.119537 134842.765625 389.132263 100454.320312 397.13205 88800.429688 401.130371 893835.4375 415.14563 190696.703125 417.124603 121201.507812 431.141968 289165.46875 435.138458 221077.546875 459.13681 73270.742188 477.147491 3525389.25 495.007019 360570.53125 495.037354 281115.1875 495.157745 55127576.0 495.274658 229287.703125 495.308319 395889.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348799 PEPMASS=405.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H24N4O9/c20-9(11(22)12(23)13(24)15(27)28)5-16-2-1-10(21)19-8(14(25)26)3-7-4-17-6-18-7/h4,6,8-9,11-13,16,20,22-24H,1-3,5H2,(H,17,18)(H,19,21)(H,25,26)(H,27,28)/t8?,9-,11+,12+,13-/m0/s1 INCHIAUX=DEKHHIHBNMEVQB-ILKPKSORSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348799 SCANS=5772 55.018959 36110.34375 66.317818 26916.900391 76.144234 25442.261719 82.053543 40713.375 83.060867 36807.558594 92.550957 160268.078125 93.045021 43992.386719 95.060768 163406.109375 101.288353 35344.242188 102.055649 72828.46875 103.630501 28609.292969 110.071533 7122255.5 110.087097 43039.429688 116.070297 35380.242188 125.022728 67567.609375 132.064804 50363.140625 132.699646 29552.660156 134.070969 67830.96875 138.065887 108717.664062 144.065399 844680.3125 146.070892 32089.855469 152.08168 5090550.5 154.049683 81856.8125 156.076614 6964836.5 156.656555 27878.675781 162.076004 89289.609375 164.081589 919680.6875 178.070969 66778.742188 180.076477 2275284.75 182.092148 87909.070312 186.076218 85629.929688 190.07077 2208812.0 192.075729 205064.671875 196.081009 37417.628906 198.087097 7330097.0 208.081314 2301204.25 210.087036 3077907.25 232.080475 209838.625 250.091736 626957.9375 268.102234 7422342.5 279.621216 28953.841797 293.124847 36710.441406 332.555603 31117.951172 341.142517 36659.460938 359.15564 38610.011719 369.140869 38369.078125 387.150665 1308218.25 391.450134 28792.960938 405.050751 97887.1875 405.16098 15354405.0 405.246002 78452.609375 405.272186 112695.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016348800 PEPMASS=354.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23N3O9/c13-12(24)14-3-1-2-5(10(20)21)15-4-6(16)7(17)8(18)9(19)11(22)23/h5-9,15-19H,1-4H2,(H,20,21)(H,22,23)(H3,13,14,24)/t5-,6-,7+,8+,9-/m0/s1 INCHIAUX=GJOCRXBSBLPZGT-ABXGFROZSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:2145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348800 SCANS=5773 53.272541 87980.65625 68.050179 107779.15625 69.034477 121842.296875 70.065842 7148805.5 70.069183 128635.257812 73.02935 97794.804688 81.033989 372699.8125 84.279442 157054.125 86.060509 416451.5 92.548378 253871.515625 92.554298 245685.46875 96.045036 202901.46875 97.028877 319808.96875 98.060371 228208.125 99.044357 130279.601562 99.091858 152093.515625 100.075943 230841.953125 112.636322 105267.4375 113.071159 4697771.0 114.055229 1646286.75 115.039223 617243.0625 115.086937 773861.5625 116.070778 894032.1875 120.625343 109391.835938 125.023361 3345429.75 125.071053 2065660.125 127.086571 1693365.5 128.07045 561729.3125 132.065414 1105588.25 133.04924 987112.1875 134.885666 120212.578125 139.086761 263770.71875 142.086227 190491.78125 143.034073 142494.328125 151.262543 133855.015625 153.55542 108783.726562 155.081879 125552.9375 159.076309 2147870.0 160.060135 441471.0625 165.101654 558472.0 171.076202 3892208.25 172.095993 132067.5 178.07077 3597870.75 181.09697 130070.09375 185.091736 442233.46875 188.055099 1294967.375 193.097443 295117.59375 196.081421 4337382.0 196.099854 181177.75 209.09166 363656.5 211.10733 414054.9375 213.086411 475418.09375 226.093704 152707.640625 227.102295 1507871.25 230.102158 1741556.25 243.097946 462738.4375 245.112823 377228.875 248.112366 2476430.0 255.096161 617750.5 256.079712 215696.234375 257.112366 392305.34375 261.108093 309910.75 273.107635 15531817.0 274.093323 222546.484375 275.123291 1510485.25 276.107086 492784.75 291.118103 15196094.0 293.133575 3164834.75 294.11792 2770310.0 294.149078 190984.015625 301.101868 1257060.25 311.144318 2617356.75 319.034882 185412.328125 319.113007 18599944.0 320.097107 309925.40625 336.138947 708457.125 337.038483 620460.375 337.058502 474003.75 337.123383 95298216.0 337.207642 567730.8125 354.149994 17027820.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348801 PEPMASS=362.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H23NO9/c1-16(5-10(19)7-2-3-8(17)9(18)4-7)6-11(20)12(21)13(22)14(23)15(24)25/h2-4,10-14,17-23H,5-6H2,1H3,(H,24,25)/t10?,11-,12+,13+,14-/m0/s1 INCHIAUX=DBIKJEZMOIKEIV-BCMBZEOWSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348801 SCANS=5774 51.76923 5555.333008 55.018799 11179.789062 57.034359 18002.677734 58.06599 53437.042969 60.04493 6843.305664 61.029251 14344.860352 69.034088 21542.025391 70.065651 23266.179688 70.192093 6601.286133 71.013344 11473.288086 72.044823 8479.858398 73.029137 43129.359375 74.06076 35762.082031 81.034027 9789.061523 82.065758 15889.399414 84.044907 12714.699219 85.028778 33378.492188 86.031227 25139.498047 86.060509 35320.554688 87.044403 27102.423828 91.054367 13192.742188 92.553757 13183.750977 97.028801 62718.144531 98.060493 47460.625 99.007858 13478.107422 99.044189 17379.753906 99.06826 51073.523438 100.075821 30519.279297 103.039062 8012.786621 107.049377 20281.710938 110.060463 47542.242188 112.075783 28998.605469 114.055107 12861.998047 115.039146 121359.226562 115.549751 8085.482422 116.070473 45892.976562 117.018578 8980.03125 118.086739 11415.010742 119.048752 7787.400879 120.081383 8718.070312 123.044182 30800.435547 125.023369 132888.6875 128.070679 71198.632812 130.086258 112098.078125 132.065277 12013.439453 132.080704 18420.777344 133.04953 174397.9375 135.043915 50411.429688 137.059586 545804.0 138.054703 28344.900391 139.015717 7011.078613 143.033554 7735.362793 144.06514 15064.047852 145.193054 7745.593262 146.060577 11815.467773 146.081024 307444.875 146.092865 14750.823242 147.11618 7814.401367 148.075623 16976.939453 149.059418 11105.744141 151.062622 21419.248047 151.075089 52561.640625 153.053452 8870.020508 154.050049 11315.849609 156.065063 22203.453125 160.075409 38834.246094 161.046478 8064.268555 161.059494 30502.673828 163.075317 10866.462891 164.070328 57538.179688 164.091705 20243.302734 165.078278 805476.25 165.098511 9930.668945 166.08609 1446987.0 168.101562 9233.654297 172.06076 42844.109375 173.058807 10461.31543 174.076141 193496.21875 174.090317 6630.905273 176.070541 39893.132812 177.054337 10448.81543 177.078049 26807.685547 178.086029 210191.921875 180.101639 790117.3125 190.070114 30715.421875 190.086227 78913.460938 191.092392 8748.899414 192.086426 1269306.875 192.101471 77828.96875 192.11824 10104.18457 202.070099 16678.761719 202.086166 44440.753906 203.070663 11581.46582 203.093338 15907.268555 204.101868 29355.677734 208.080826 19692.736328 208.096985 245858.828125 209.938263 7376.334473 210.096329 17398.046875 214.086975 13611.256836 215.094437 22690.832031 220.080704 131179.71875 220.098633 14913.862305 233.104858 43864.480469 238.106857 101690.359375 240.124786 7861.576172 250.106842 35622.253906 268.117615 757065.375 272.093018 9937.927734 280.117462 15001.50293 298.128174 270071.6875 300.105347 31947.226562 308.112732 18799.199219 326.122864 306782.375 329.111694 41323.984375 343.996399 15818.704102 344.045532 82064.3125 344.063385 43269.210938 344.133453 11975394.0 344.202606 89068.25 344.219849 92231.859375 344.246582 29701.052734 344.295929 11281.691406 362.14386 2386487.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348802 PEPMASS=341.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O9/c13-3-5(15)1-2-6(11(20)21)14-4-7(16)8(17)9(18)10(19)12(22)23/h5-10,14-19H,1-4,13H2,(H,20,21)(H,22,23)/t5?,6-,7-,8+,9+,10-/m0/s1 INCHIAUX=JFYZRJURCGUKDT-HFLVZANKSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348802 SCANS=5775 52.037628 8604.485352 55.055161 18767.865234 55.862011 6886.376465 56.04784 14661.229492 56.05035 174431.484375 57.034389 7772.138672 57.210041 7453.757324 60.717609 7989.427246 62.853809 7380.142578 66.686493 8038.561035 68.998779 8667.694336 71.013397 8002.37207 73.029289 11084.563477 77.257721 8718.798828 82.060806 13735.046875 82.06572 314702.75 83.049698 23259.876953 84.081291 186673.234375 85.028976 15712.386719 85.287033 15811.710938 87.045036 10973.849609 88.03997 32763.375 88.871277 9091.491211 92.547897 31111.972656 92.554337 42832.347656 93.796883 9247.874023 94.978989 8196.488281 96.081123 44165.550781 97.028992 26363.970703 98.060699 8917.358398 100.076073 2117618.5 101.060013 30681.037109 102.092056 15265.21875 110.060303 10682.858398 110.071587 18663.408203 112.075981 22406.050781 114.055267 16743.486328 114.091713 43485.683594 115.038971 55898.738281 125.023293 95885.335938 126.091263 10548.841797 128.060425 11878.027344 128.070572 669080.0 130.085709 16292.326172 132.065521 174360.421875 133.0495 107508.039062 140.070251 93475.34375 142.049881 12028.547852 142.086197 134193.125 142.095963 15882.494141 144.065765 18978.117188 145.097321 32732.451172 146.081009 386574.40625 146.092773 16974.675781 150.075897 24341.535156 150.090271 9741.699219 154.085861 22629.859375 157.096954 33172.871094 158.080887 94128.109375 160.060333 39622.648438 163.107635 21983.449219 164.082169 15657.323242 168.066101 20322.642578 170.08078 25364.011719 172.096512 26099.099609 178.07077 1070217.875 184.095963 15002.681641 185.129471 10255.636719 186.112732 12492.360352 188.055054 115616.351562 196.08136 2037044.375 198.112442 14857.766602 200.091309 18618.580078 202.107239 14402.99707 206.065308 16909.576172 210.087143 36989.652344 214.107788 24108.1875 216.086609 41542.585938 221.107697 51853.066406 230.102142 78272.882812 234.060593 111230.765625 234.09761 25757.964844 240.161484 9733.628906 242.101807 180326.75 244.118561 11095.068359 248.112946 51290.332031 252.070251 14793.030273 259.129272 54875.207031 260.084503 18786.552734 260.112671 501465.625 262.128662 38985.125 263.094818 18718.240234 270.096802 19466.675781 276.108063 12327.994141 277.107819 11099.743164 277.139008 379726.625 278.122955 475034.15625 281.105286 18805.697266 287.12265 18678.351562 288.107269 372478.1875 305.133606 160655.46875 306.117767 1601194.25 319.609375 12245.246094 323.144257 1204217.625 324.128326 409499.46875 341.044922 21696.113281 341.069305 58874.597656 341.085724 38042.144531 341.154938 8593950.0 341.2229 55905.007812 341.240662 62623.375 341.289886 13448.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016348803 PEPMASS=341.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O9/c13-6(11(20)21)2-1-5(15)3-14-4-7(16)8(17)9(18)10(19)12(22)23/h5-10,14-19H,1-4,13H2,(H,20,21)(H,22,23)/t5?,6-,7-,8+,9+,10-/m0/s1 INCHIAUX=SOZVJABJXNHFCX-HFLVZANKSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348803 SCANS=5776 52.037628 8604.485352 55.055161 18767.865234 55.862011 6886.376465 56.04784 14661.229492 56.05035 174431.484375 57.034389 7772.138672 57.210041 7453.757324 60.717609 7989.427246 62.853809 7380.142578 66.686493 8038.561035 68.998779 8667.694336 71.013397 8002.37207 73.029289 11084.563477 77.257721 8718.798828 82.060806 13735.046875 82.06572 314702.75 83.049698 23259.876953 84.081291 186673.234375 85.028976 15712.386719 85.287033 15811.710938 87.045036 10973.849609 88.03997 32763.375 88.871277 9091.491211 92.547897 31111.972656 92.554337 42832.347656 93.796883 9247.874023 94.978989 8196.488281 96.081123 44165.550781 97.028992 26363.970703 98.060699 8917.358398 100.076073 2117618.5 101.060013 30681.037109 102.092056 15265.21875 110.060303 10682.858398 110.071587 18663.408203 112.075981 22406.050781 114.055267 16743.486328 114.091713 43485.683594 115.038971 55898.738281 125.023293 95885.335938 126.091263 10548.841797 128.060425 11878.027344 128.070572 669080.0 130.085709 16292.326172 132.065521 174360.421875 133.0495 107508.039062 140.070251 93475.34375 142.049881 12028.547852 142.086197 134193.125 142.095963 15882.494141 144.065765 18978.117188 145.097321 32732.451172 146.081009 386574.40625 146.092773 16974.675781 150.075897 24341.535156 150.090271 9741.699219 154.085861 22629.859375 157.096954 33172.871094 158.080887 94128.109375 160.060333 39622.648438 163.107635 21983.449219 164.082169 15657.323242 168.066101 20322.642578 170.08078 25364.011719 172.096512 26099.099609 178.07077 1070217.875 184.095963 15002.681641 185.129471 10255.636719 186.112732 12492.360352 188.055054 115616.351562 196.08136 2037044.375 198.112442 14857.766602 200.091309 18618.580078 202.107239 14402.99707 206.065308 16909.576172 210.087143 36989.652344 214.107788 24108.1875 216.086609 41542.585938 221.107697 51853.066406 230.102142 78272.882812 234.060593 111230.765625 234.09761 25757.964844 240.161484 9733.628906 242.101807 180326.75 244.118561 11095.068359 248.112946 51290.332031 252.070251 14793.030273 259.129272 54875.207031 260.084503 18786.552734 260.112671 501465.625 262.128662 38985.125 263.094818 18718.240234 270.096802 19466.675781 276.108063 12327.994141 277.107819 11099.743164 277.139008 379726.625 278.122955 475034.15625 281.105286 18805.697266 287.12265 18678.351562 288.107269 372478.1875 305.133606 160655.46875 306.117767 1601194.25 319.609375 12245.246094 323.144257 1204217.625 324.128326 409499.46875 341.044922 21696.113281 341.069305 58874.597656 341.085724 38042.144531 341.154938 8593950.0 341.2229 55905.007812 341.240662 62623.375 341.289886 13448.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016348804 PEPMASS=323.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C13H26N2O7/c1-8(16)15-6-4-2-3-5-14-7-9(17)10(18)11(19)12(20)13(21)22/h9-12,14,17-20H,2-7H2,1H3,(H,15,16)(H,21,22)/t9-,10+,11+,12-/m0/s1 INCHIAUX=SULQDVKAQJUFMK-QCNOEVLYSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348804 SCANS=5777 50.030399 42707.460938 53.904411 48181.925781 55.018799 46930.785156 57.301991 45718.804688 60.0453 55493.015625 66.960121 48336.539062 69.070473 117797.820312 70.065353 58553.128906 72.045143 521591.15625 80.793716 104263.625 81.034081 77841.59375 84.081467 434902.03125 86.091667 91334.804688 86.096977 2694589.5 86.102417 64006.570312 87.371353 45584.027344 92.549583 239679.75 97.029053 74060.03125 98.09684 1904097.625 112.112091 293526.59375 115.038803 148637.125 125.023376 769743.0 126.09127 221551.1875 128.070648 108940.796875 128.106995 5379849.5 132.065353 174449.953125 133.049393 216368.671875 135.103867 121273.265625 136.111557 137501.578125 143.595444 58764.03125 143.606918 59196.085938 145.12204 117615.3125 145.133453 2291675.0 148.111984 216349.640625 152.106812 255965.1875 153.137573 81003.28125 154.122086 65640.367188 157.133392 3485361.25 164.106812 183554.84375 169.133133 248849.734375 171.149231 357679.125 178.070923 632355.4375 183.14917 1074773.5 187.143936 125322.90625 188.127533 153237.671875 192.101517 64308.550781 195.149475 100417.835938 196.081253 148465.578125 199.145279 83973.367188 211.143814 2427033.75 211.164291 101286.34375 212.152313 90051.382812 213.159332 156462.328125 218.138046 131948.734375 223.143738 546951.625 223.238922 58564.0625 225.159241 181116.515625 228.122116 265452.28125 229.154266 454666.4375 241.154312 1886186.5 244.787033 63369.902344 245.149277 243584.21875 246.133316 1875710.625 263.159332 508639.75 264.14386 1022600.25 281.169586 66966.898438 287.159821 308060.5 305.098053 88391.53125 305.170135 15915418.0 323.079407 160211.515625 323.102203 450263.46875 323.11734 381313.40625 323.180725 59870420.0 323.244049 314781.59375 323.26004 430747.84375 325.265228 65732.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016348805 PEPMASS=326.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO10/c1-4(13)22-3-5(10(18)19)12-2-6(14)7(15)8(16)9(17)11(20)21/h5-9,12,14-17H,2-3H2,1H3,(H,18,19)(H,20,21)/t5-,6-,7+,8+,9-/m0/s1 INCHIAUX=MNZBJJBFRISYRJ-ABXGFROZSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348805 SCANS=5778 54.034389 81520.5 55.744579 48120.132812 58.437672 54164.019531 60.04493 198393.703125 68.050049 86689.90625 69.033997 152502.359375 70.028954 61794.628906 70.641388 60930.414062 71.013107 241214.5 72.045113 547522.5 73.028999 163803.234375 74.060432 185116.390625 80.530228 60727.253906 81.033699 181447.453125 81.52565 87292.46875 84.044609 104138.765625 85.028633 192242.640625 86.060471 133142.5 87.044128 220441.09375 88.03466 89605.523438 88.039864 1600128.625 90.055107 238033.515625 92.549957 244339.109375 96.044563 195309.0625 97.02887 655920.6875 98.060272 122712.242188 99.044121 270421.96875 100.033234 109039.664062 100.039627 2310998.5 102.055168 305336.8125 103.039009 176335.9375 106.043953 84262.125 106.050163 918466.8125 110.05999 107875.179688 113.023293 169858.046875 114.054939 523435.5625 115.039009 1051449.25 116.070831 716852.4375 118.041946 90478.328125 118.050003 1575087.375 120.044281 110833.21875 122.059547 88106.3125 124.039124 68938.585938 125.023369 2954028.5 126.055008 64201.800781 128.070343 199873.0625 130.049698 589444.8125 131.033844 2253061.25 131.04361 112946.289062 132.06543 473512.0 133.040329 82470.867188 133.049576 1336251.25 138.05455 347661.96875 140.070419 84270.5 142.049484 208042.421875 143.033722 121673.96875 144.065338 226422.359375 148.060349 628392.6875 156.065216 1182772.5 158.080673 131156.4375 160.060425 743086.0625 161.043716 165979.359375 166.049423 131099.125 172.060532 173844.234375 173.067993 180088.21875 174.075912 1235866.875 175.059601 249813.203125 178.070831 664398.0 184.060333 760903.625 186.075638 155672.5625 190.070511 223209.75 196.081207 463807.25 202.070694 5408681.0 202.085785 112600.632812 203.054367 217237.609375 204.086349 132596.34375 212.054779 193714.96875 216.086304 460273.84375 220.081253 5685414.5 220.112564 94177.929688 221.064911 167754.859375 230.06575 1639459.625 232.080902 156165.0625 238.091873 1485143.0 248.075958 10595562.0 262.091614 3579677.25 266.086548 9328101.0 266.146759 85092.367188 267.177765 72863.226562 280.102112 6122985.0 280.134216 115827.617188 284.097107 2699525.25 290.0867 261480.03125 308.096985 7163828.5 326.107513 30352726.0 326.187988 243280.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348806 PEPMASS=348.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO10/c1-4(13)22-3-5(10(18)19)12-2-6(14)7(15)8(16)9(17)11(20)21/h5-9,12,14-17H,2-3H2,1H3,(H,18,19)(H,20,21)/t5-,6-,7+,8+,9-/m0/s1 INCHIAUX=MNZBJJBFRISYRJ-ABXGFROZSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348806 SCANS=5779 58.065479 14845.833984 59.70562 4780.852051 60.926781 5249.112793 61.37944 4308.368164 62.835991 4907.884277 71.888733 4975.540039 83.010452 11152.094727 87.020668 8215.538086 92.552231 7087.310059 106.065491 5543.59082 110.057457 6111.644531 119.048622 8996.188477 125.021721 10172.855469 130.269455 5009.439453 140.031479 7951.435059 142.085205 5832.222168 147.005371 8264.583008 150.9991 7246.957031 151.075195 89787.117188 152.078812 56779.953125 153.0159 6468.507812 153.080963 37163.09375 157.010132 9386.555664 157.081207 5859.302734 158.081024 11260.620117 168.062469 9705.992188 169.009872 21301.912109 170.077667 8233.973633 178.070068 6929.200684 180.0746 6338.078125 183.026535 27487.130859 187.021042 100764.359375 190.046844 13314.604492 198.086411 6468.65625 200.052933 10035.785156 201.036789 7583.361816 204.086517 38529.425781 218.063492 28333.326172 222.096725 75593.710938 226.068405 117662.859375 231.636734 5367.756836 242.062912 94173.664062 244.078751 460914.65625 244.115631 6921.876465 246.097107 7301.374512 248.077118 7834.683105 258.057037 17357.736328 260.073517 82082.96875 268.078369 68673.945312 270.058502 40928.421875 273.796326 5912.336426 282.056976 7752.836914 286.089111 126429.84375 288.068329 389181.21875 300.068634 91786.28125 306.078705 9845.120117 312.068726 190559.34375 318.079559 13604.212891 330.078888 1413177.375 348.001648 28387.949219 348.018768 23291.232422 348.089508 3692766.0 348.149841 159980.53125 348.229767 7623.249023 348.282928 8098.944336 END IONS BEGIN IONS TITLE=CCMSLIB00016348807 PEPMASS=328.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C16H25NO6/c1-16(2,8-10-6-4-3-5-7-10)17-9-11(18)12(19)13(20)14(21)15(22)23/h3-7,11-14,17-21H,8-9H2,1-2H3,(H,22,23)/t11-,12+,13+,14-/m0/s1 INCHIAUX=XJOGOHBAIJIVNR-DGAVXFQQSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348807 SCANS=5780 69.034477 38139.578125 82.042374 69209.648438 83.277473 35302.246094 84.044937 50500.945312 85.029083 48946.699219 87.0448 39458.644531 91.054703 8666414.0 92.549568 102596.453125 96.044991 45730.441406 97.028809 105017.039062 99.007683 65267.417969 100.864693 35076.3125 111.044418 84610.367188 112.076202 70011.171875 114.055161 249570.734375 115.039146 268612.25 119.085617 5041115.0 120.080856 111633.09375 125.022903 40918.785156 127.039017 100645.507812 129.054596 148347.078125 131.084946 37135.738281 132.065414 1230590.625 132.075409 47303.125 133.049454 466636.3125 136.112213 204477.25 138.054337 88227.195312 139.038788 750429.625 148.111832 1084015.375 150.075607 54534.855469 151.074936 59252.40625 156.065399 107382.429688 157.048935 56758.222656 160.06105 173497.796875 161.045822 38500.730469 162.12706 37943.820312 162.911087 36900.660156 164.356384 35512.351562 174.075745 148882.890625 175.059525 329327.0 178.070694 924115.8125 192.086365 2615333.0 203.129562 49820.960938 204.138275 73560.546875 210.096771 569334.3125 221.830704 39490.265625 236.111893 72309.648438 238.143417 504217.5 250.142715 44176.066406 268.153809 170928.234375 292.1203 43832.46875 292.153717 107501.421875 296.148865 279376.53125 310.164124 2288019.5 328.093964 215349.265625 328.109558 154569.453125 328.174774 33703864.0 328.239136 186303.96875 328.25531 260762.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348808 PEPMASS=328.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C16H25NO6/c1-16(2,8-10-6-4-3-5-7-10)17-9-11(18)12(19)13(20)14(21)15(22)23/h3-7,11-14,17-21H,8-9H2,1-2H3,(H,22,23)/t11-,12+,13+,14-/m0/s1 INCHIAUX=XJOGOHBAIJIVNR-DGAVXFQQSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348808 SCANS=5781 51.920448 2642.105713 63.837379 2644.011475 69.034264 2846.648438 73.028793 3026.912598 82.042358 7290.287109 85.028793 4535.512695 86.239883 3106.66626 87.044388 4626.196777 91.054764 893599.75 92.548111 5797.917969 92.553543 8478.735352 96.045052 7609.336914 97.028687 8482.374023 97.880432 3317.667969 97.891212 2990.622803 99.007973 10228.586914 102.055344 4459.482422 103.039177 4883.697754 105.070122 8057.464355 107.06739 3262.914307 111.044144 10707.458984 112.075737 9019.115234 113.023643 4019.031738 114.055252 22438.150391 115.039078 20143.138672 119.085693 536179.875 124.039459 5788.060059 125.02375 5450.553223 127.03907 10801.96582 129.054443 12879.172852 131.0336 4035.107178 132.065506 121041.726562 133.027924 3248.3479 133.049438 48698.003906 136.111954 24191.439453 138.054886 12231.266602 139.03891 81722.445312 142.049194 4043.138428 147.065033 8112.505371 148.100143 5928.356445 148.112 120721.179688 148.121384 1950.806519 150.076279 5789.483887 150.67305 3368.724609 151.075256 97601.15625 152.078735 3884.933594 154.049408 3449.529297 156.06572 9096.932617 157.050171 8187.853027 160.060577 17206.650391 160.073181 3158.591553 161.044357 4685.958984 162.12796 5889.218262 168.1017 24962.701172 174.076172 13797.489258 175.059906 37636.859375 178.07077 90940.007812 178.122971 7428.954102 192.067856 3546.045166 192.086441 270311.15625 203.130447 6525.476074 210.096954 65308.824219 236.113007 13406.320312 238.143295 50785.527344 250.144211 4680.701172 268.154602 20372.646484 292.153687 16438.570312 295.083405 5237.548828 296.148315 39372.339844 310.111145 4676.737305 310.128204 7273.527344 310.164551 236523.421875 310.192871 5414.089844 328.094299 25574.748047 328.109863 18928.091797 328.174957 3452695.0 328.239136 19203.496094 328.256378 26196.419922 328.325317 4369.182129 END IONS BEGIN IONS TITLE=CCMSLIB00016348809 PEPMASS=316.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C14H21NO7/c16-9(8-4-2-1-3-5-8)6-15-7-10(17)11(18)12(19)13(20)14(21)22/h1-5,9-13,15-20H,6-7H2,(H,21,22)/t9?,10-,11+,12+,13-/m0/s1 INCHIAUX=KWJORGAANRZCFX-WSNAZYMVSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348809 SCANS=5782 57.034061 20035.154297 60.433609 11222.949219 66.116524 11938.402344 69.033897 38505.015625 71.01313 32288.517578 73.028976 27398.6875 74.53064 13939.561523 81.033623 61455.660156 84.044632 37645.890625 85.028328 36424.339844 91.054588 57621.113281 92.548981 45429.269531 92.555107 31425.855469 96.044403 41046.546875 97.028999 80829.265625 97.033928 18944.033203 98.060081 33876.152344 99.007736 18523.414062 99.043823 27534.021484 102.055153 22123.076172 105.063164 20674.830078 105.070168 393412.96875 105.076813 12278.900391 110.147858 13243.921875 114.055267 157295.84375 115.039207 135118.71875 115.054359 22214.816406 117.057083 14893.166992 117.069931 34795.828125 118.06488 23005.654297 119.072891 77151.976562 120.080879 1109440.125 120.088768 20079.927734 121.064468 18170.816406 124.038658 43134.039062 125.023354 568993.9375 129.069489 50598.207031 130.064865 93762.78125 131.072571 20336.734375 132.065674 334467.34375 132.080704 1226265.125 132.090439 19884.044922 133.049423 139466.46875 134.096268 1189179.5 134.10556 19712.242188 142.04895 24369.689453 143.033524 18011.037109 144.080154 59855.230469 146.096222 116140.234375 149.018372 14319.619141 149.318787 14920.417969 156.079971 40481.746094 158.094955 31703.300781 160.060349 82471.710938 162.091019 106332.054688 168.080276 17934.638672 169.06427 15082.271484 169.088654 19110.833984 170.095703 34385.683594 174.090668 37563.09375 176.106506 23820.003906 178.070709 390514.0 182.095795 21760.574219 186.090286 29582.613281 187.098145 50633.070312 188.105759 31464.21875 192.101456 113772.34375 198.091019 45019.515625 200.106674 25342.640625 204.101654 93581.976562 206.117462 69775.1875 208.075912 18028.982422 216.100983 61208.980469 218.117401 25207.976562 222.112091 350897.84375 226.085876 27340.373047 234.092163 30796.087891 234.111984 649212.0625 234.136414 19193.650391 244.095779 50838.746094 252.122681 219004.0 253.028992 206625.078125 257.126587 14855.151367 262.107269 64462.371094 275.136841 39160.652344 280.117401 2559970.5 298.12796 6328750.5 298.19693 36597.460938 316.138458 5946012.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348810 PEPMASS=316.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C14H21NO7/c16-9(8-4-2-1-3-5-8)6-15-7-10(17)11(18)12(19)13(20)14(21)22/h1-5,9-13,15-20H,6-7H2,(H,21,22)/t9?,10-,11+,12+,13-/m0/s1 INCHIAUX=KWJORGAANRZCFX-WSNAZYMVSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348810 SCANS=5783 50.66769 14820.849609 50.820881 15290.345703 52.50724 15829.50293 54.834499 19501.201172 57.034081 17247.765625 59.542721 16205.779297 60.04512 26194.708984 62.89127 16017.804688 65.729668 17052.546875 68.050247 20414.382812 69.034073 51678.75 70.065262 16342.717773 71.013313 62695.636719 72.045013 25975.636719 73.02903 43659.261719 76.733788 20745.810547 78.010902 16561.833984 81.034103 107473.523438 84.044708 38128.816406 85.028587 44961.832031 86.060432 33474.421875 87.044449 34139.234375 91.054764 91328.84375 92.552902 86657.265625 96.044746 56969.042969 97.028931 133229.0625 98.060089 51726.839844 99.007874 37656.820312 99.044113 37519.101562 103.039017 33188.972656 105.070183 504604.125 114.055107 230829.625 115.039146 167569.578125 115.054108 39531.941406 116.070969 28082.308594 117.056763 25699.9375 117.069893 50375.636719 118.065163 24816.195312 119.073029 98959.914062 120.08094 1494571.5 120.088379 21824.605469 121.064163 23965.255859 124.039162 55278.085938 125.023392 762176.6875 125.031326 16857.113281 129.069901 97527.25 130.065277 134586.515625 131.085175 20740.71875 132.055862 35759.632812 132.06575 453745.3125 132.080719 1798330.0 132.089172 32341.0 132.091019 48156.265625 133.049606 171986.6875 134.096375 1676355.375 134.105057 29532.285156 138.239822 21000.865234 142.049652 26179.507812 143.033478 45894.710938 144.080505 78799.9375 146.096283 161680.828125 156.080353 46411.464844 158.096161 26791.970703 160.060944 115279.890625 161.044739 21320.199219 162.090759 142198.203125 168.079269 20843.357422 170.096558 40364.273438 171.080429 26613.173828 174.091476 38961.269531 176.10762 23600.251953 178.055405 36284.246094 178.07074 526750.75 180.080719 26796.957031 187.099411 66471.578125 188.105545 20965.439453 192.101517 140136.484375 198.090591 47482.140625 200.105377 25004.087891 204.102509 113489.757812 206.116898 118974.945312 216.101486 72752.625 218.117264 46539.554688 222.112198 520807.65625 222.12912 13694.989258 226.087631 23637.607422 234.112228 889050.0625 244.096588 99335.890625 252.122971 272432.09375 262.107269 78620.59375 280.117554 3473729.75 298.058868 54635.355469 298.128082 8692118.0 316.138611 7815589.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348811 PEPMASS=338.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C14H21NO7/c16-9(8-4-2-1-3-5-8)6-15-7-10(17)11(18)12(19)13(20)14(21)22/h1-5,9-13,15-20H,6-7H2,(H,21,22)/t9?,10-,11+,12+,13-/m0/s1 INCHIAUX=KWJORGAANRZCFX-WSNAZYMVSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348811 SCANS=5784 51.456459 20980.994141 55.94677 23048.005859 61.422859 25237.912109 84.528648 48183.46875 84.894073 24260.439453 92.550781 133709.828125 92.556488 41201.445312 116.047188 65848.804688 120.042267 123671.65625 129.031204 110718.648438 132.081146 56541.164062 134.057724 31180.605469 135.005096 115588.867188 138.052124 98555.234375 147.004395 45085.261719 153.015656 41911.792969 157.011459 51296.78125 160.072769 106771.898438 169.010406 48905.253906 171.025925 42955.378906 172.073029 1331469.0 172.088318 48300.691406 173.599884 25403.738281 183.02594 64991.734375 187.021484 115684.835938 188.291718 25891.810547 201.036301 234577.671875 202.083496 75620.5 228.100342 30080.515625 244.093781 243117.296875 244.267914 30299.691406 246.111465 33870.644531 262.10434 101881.460938 274.103333 59863.496094 289.929199 28752.117188 302.099548 488406.40625 320.032837 67530.101562 320.109924 10873916.0 338.036102 183775.125 338.120361 25720366.0 338.189148 138657.921875 338.20343 163593.609375 338.230499 55038.164062 343.409485 27050.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016348812 PEPMASS=320.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCOP(=O)(O)O INCHI=InChI=1S/C8H18NO10P/c10-4(3-9-1-2-19-20(16,17)18)5(11)6(12)7(13)8(14)15/h4-7,9-13H,1-3H2,(H,14,15)(H2,16,17,18)/t4-,5+,6+,7-/m0/s1 INCHIAUX=BEPBUFQNXXNQGY-WNJXEPBRSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348812 SCANS=5785 54.320301 38004.75 55.52338 69944.054688 56.05032 775925.75 57.691589 36651.039062 58.066021 53853.363281 61.029419 67790.828125 65.76886 45404.347656 69.034088 137483.765625 70.065887 82965.195312 72.021072 45152.59375 73.029053 63029.480469 74.060768 456326.03125 80.016907 60505.058594 81.033989 108834.859375 82.065338 51579.660156 85.02874 84187.109375 86.060661 254446.109375 92.551712 425834.1875 94.06559 100733.367188 96.045403 61315.21875 96.860603 42267.578125 97.028809 200402.890625 98.060287 222503.953125 100.076088 81957.445312 102.055283 95200.601562 103.039177 55933.542969 110.059738 62177.386719 111.068039 128319.40625 112.075607 127310.757812 113.02356 90489.679688 114.055107 46234.796875 115.039337 299773.375 116.070763 368521.65625 122.060204 110431.25 124.075706 73091.445312 125.023438 669672.625 128.070099 130703.765625 129.078171 131396.0 130.085815 231772.859375 133.049316 538360.375 140.070221 341021.25 142.026199 120209.335938 146.081161 947534.4375 154.026108 161596.40625 158.080978 3434806.75 168.06517 270225.125 176.075714 90959.164062 176.091522 1821894.5 186.075974 515892.40625 204.08638 19020294.0 204.125885 129146.375 222.025772 74221.984375 222.051819 278868.21875 222.061096 212114.453125 222.096848 36771580.0 222.133148 175507.5 222.141785 257464.84375 240.106842 97569.242188 263.490112 48347.851562 302.062866 4192369.0 320.073517 18164580.0 320.151611 148814.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016348813 PEPMASS=342.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCOP(=O)(O)O INCHI=InChI=1S/C8H18NO10P/c10-4(3-9-1-2-19-20(16,17)18)5(11)6(12)7(13)8(14)15/h4-7,9-13H,1-3H2,(H,14,15)(H2,16,17,18)/t4-,5+,6+,7-/m0/s1 INCHIAUX=BEPBUFQNXXNQGY-WNJXEPBRSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:2400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348813 SCANS=5786 51.500851 3390.404053 56.05024 9333.307617 61.018749 4697.235352 63.15794 3564.000977 63.563141 3409.168945 71.982559 3280.90625 74.060509 4179.785156 81.033836 5596.727539 85.512077 3980.03418 92.550034 15075.673828 98.56134 3763.337646 106.065514 6954.644043 120.071922 3639.515869 120.966217 116551.21875 120.974922 6279.51709 124.075974 4444.200195 125.023293 4742.242188 128.070419 11414.954102 129.074051 9088.717773 133.049637 6247.213379 139.599823 4014.587158 142.271545 3778.732666 146.081268 8032.615723 146.982193 3960.99585 147.004898 6884.709473 155.845551 3677.172363 158.08107 25410.503906 161.668167 3570.400391 162.052124 19611.791016 165.415298 4905.539062 168.063354 16775.408203 170.078735 3835.275879 176.008362 6850.436035 176.091949 18954.429688 178.071075 5780.613281 179.074707 4166.100098 183.027054 7017.743164 186.075638 7674.432617 187.020935 12178.683594 190.047302 111066.375 197.08429 4571.435547 198.074066 10089.871094 201.036591 13196.804688 204.086517 156323.46875 222.074661 9891.082031 222.096848 410362.375 222.119232 9696.032227 226.068192 598849.75 230.018585 5815.699707 236.017609 4516.993164 240.107742 10139.791016 244.078766 2313054.25 244.129807 14715.582031 262.061493 4537.69873 262.089264 94111.804688 266.739441 4533.851562 279.125275 5557.546875 296.121429 10731.783203 306.033447 16461.523438 306.140472 4665.653809 314.046936 4657.630859 324.044861 607730.75 324.108368 5647.915039 324.120941 6516.311523 342.05542 2120810.75 342.12384 32485.632812 342.160919 86801.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348814 PEPMASS=364.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H18NO12P/c11-4(5(12)6(13)7(14)9(17)18)1-10-3(8(15)16)2-22-23(19,20)21/h3-7,10-14H,1-2H2,(H,15,16)(H,17,18)(H2,19,20,21)/t3-,4-,5+,6+,7-/m0/s1 INCHIAUX=ZIRZDWYBNLQYJR-TYDWOXHJSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:3454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348814 SCANS=5787 54.297279 18026.308594 55.018661 20178.814453 56.050549 23287.8125 57.034271 37901.175781 57.485989 13506.907227 60.04517 29591.851562 61.029499 27433.744141 62.018108 21729.878906 66.520409 27679.46875 69.034157 26997.013672 70.029457 28064.107422 71.013329 77130.039062 72.045189 129478.484375 73.029167 34536.308594 74.060692 22083.015625 80.032089 15551.174805 81.033737 53435.035156 84.044746 38291.59375 85.028816 53404.574219 87.044388 37938.820312 88.039841 919681.1875 92.547539 35944.125 92.553787 61088.027344 96.0448 99704.664062 97.02877 139765.140625 98.060593 29854.853516 99.044632 86932.507812 100.03968 1523172.375 100.04525 17691.679688 100.076202 21971.066406 101.02346 21439.519531 102.055252 97917.875 103.038651 15608.708008 110.060547 91497.960938 112.039413 29310.410156 113.023613 149095.640625 114.055473 103933.3125 115.039307 216794.8125 118.049896 60102.234375 119.033928 58892.097656 120.044594 33395.179688 122.060043 28763.087891 124.03891 26322.511719 125.013947 18325.052734 125.023361 597433.8125 126.054863 54704.796875 128.070557 63999.351562 130.049835 42142.257812 132.065445 29857.638672 133.040024 33672.097656 133.049484 490629.0 133.05954 24335.810547 138.054977 157081.328125 140.070557 25897.365234 142.049759 132371.296875 143.034149 32829.738281 144.065369 39710.929688 156.065247 553525.75 158.080521 26831.830078 160.060104 74537.382812 166.050293 113389.859375 172.060089 30457.236328 174.076035 482376.40625 178.070221 23017.849609 184.060211 364058.34375 186.01651 30266.597656 186.075882 38942.3125 190.07074 71237.789062 194.0448 23173.507812 198.0168 34751.3125 202.070755 3642764.5 212.055145 205816.4375 220.081299 619627.9375 230.065521 1437751.5 240.44455 21080.740234 248.076065 10209997.0 248.128647 77265.054688 266.027649 78835.5 266.086609 10509078.0 266.133789 52785.65625 266.145691 83056.015625 300.048126 48356.808594 310.287445 17774.503906 318.058929 44253.871094 346.052826 1576423.375 346.098083 19965.353516 364.063141 3100035.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348815 PEPMASS=364.065 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H18NO12P/c11-4(5(12)6(13)7(14)9(17)18)1-10-3(8(15)16)2-22-23(19,20)21/h3-7,10-14H,1-2H2,(H,15,16)(H,17,18)(H2,19,20,21)/t3-,4-,5+,6+,7-/m0/s1 INCHIAUX=ZIRZDWYBNLQYJR-TYDWOXHJSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:2988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348815 SCANS=5788 51.14447 1968.052368 52.146851 1771.321777 92.550797 8846.923828 97.028778 16564.582031 100.488274 2282.749023 130.703705 2591.532959 152.056503 588157.25 153.040298 6279.119141 314.849854 2673.928467 346.136322 5045.47998 364.067444 4123.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016348816 PEPMASS=386.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H18NO12P/c11-4(5(12)6(13)7(14)9(17)18)1-10-3(8(15)16)2-22-23(19,20)21/h3-7,10-14H,1-2H2,(H,15,16)(H,17,18)(H2,19,20,21)/t3-,4-,5+,6+,7-/m0/s1 INCHIAUX=ZIRZDWYBNLQYJR-TYDWOXHJSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:3470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348816 SCANS=5789 55.616081 2444.075684 58.06583 7441.739258 58.665779 2303.422363 67.122498 2233.494141 72.01548 2155.86377 73.099167 2545.664307 78.831833 2875.760254 85.476799 2849.75708 91.379417 2583.344727 92.548401 4803.858887 92.554359 5153.336426 97.029114 2261.417725 113.021294 3781.076416 120.966316 42687.179688 150.789307 2719.626221 157.01088 2734.26123 168.062698 2505.143799 169.010254 13267.393555 170.078476 7408.887695 184.060226 2957.354492 187.021149 45319.148438 190.047821 5953.066406 191.194244 2726.829834 202.070984 7722.180664 204.087418 5728.843262 222.097168 7649.189453 226.06842 48464.25 234.358154 2086.290527 242.062561 8768.951172 242.082214 4513.015625 244.058807 3437.743164 244.078766 227033.875 248.07692 5960.074219 260.073517 63207.761719 266.087372 11282.473633 270.058624 14378.629883 287.796265 2650.468018 288.042877 2938.127441 288.068176 230091.765625 291.491913 3062.374268 298.015503 5347.056641 306.079041 13602.172852 307.374573 2978.546387 368.034332 34322.316406 386.044952 241174.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016348817 PEPMASS=378.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20NO12P/c1-3(23-24(20,21)22)5(9(16)17)11-2-4(12)6(13)7(14)8(15)10(18)19/h3-8,11-15H,2H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)/t3-,4+,5+,6-,7-,8+/m1/s1 INCHIAUX=DETSMIGYOUAQQJ-JMELQFKFSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:3315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348817 SCANS=5790 56.050339 352992.25 57.034241 90909.359375 58.065868 114267.734375 61.02951 82323.398438 61.09499 50244.929688 65.521538 52957.632812 68.050056 224841.0 69.034103 114607.476562 70.02459 98053.921875 70.062408 78393.960938 70.065849 774918.375 71.01342 129898.898438 72.04496 61425.910156 72.081253 75673.03125 73.028954 128027.570312 74.060722 374600.5625 74.548409 53062.539062 81.033829 166865.375 82.065804 99100.148438 84.044861 157445.96875 85.028976 130413.953125 86.05526 100143.148438 86.060593 2803285.0 87.044647 113644.867188 88.03997 286039.53125 88.07637 77184.484375 92.550903 124711.234375 96.044632 168168.8125 97.028679 436076.71875 98.060371 203190.96875 99.044167 187333.609375 100.039467 70918.382812 100.075867 135916.65625 101.023582 107320.625 102.05529 2077396.625 103.039124 84188.523438 104.070358 77857.023438 110.06012 120240.882812 112.076073 149574.4375 114.05513 2033924.875 115.039223 574299.625 116.070801 678341.3125 119.033813 399422.5625 120.06559 91473.71875 124.039284 82027.742188 124.075829 169114.65625 125.015266 67170.882812 125.023361 1536204.125 128.070343 427279.53125 130.049896 70868.148438 130.086441 186570.71875 132.065231 734188.1875 133.049438 763889.8125 136.075394 140196.734375 138.054352 98706.585938 141.078537 81465.484375 142.050705 138883.546875 142.085648 126859.554688 143.03363 142307.03125 144.065308 614919.9375 152.070206 315748.84375 154.05011 86446.289062 154.085571 125057.671875 156.065399 395557.375 158.081863 104272.445312 159.132446 85837.882812 160.060532 317065.40625 161.044083 103810.09375 163.314301 59115.253906 168.065384 64857.238281 170.080917 1162094.25 172.096588 225758.984375 174.075912 471441.3125 178.07048 584380.4375 180.064911 301510.15625 186.075607 365103.9375 188.055069 183070.890625 188.091461 1024882.625 190.070435 324987.59375 198.076004 701193.625 200.091843 77065.421875 204.086258 262636.03125 216.086411 8694366.0 218.102066 403595.09375 226.070663 200596.1875 234.096878 6915305.0 236.076477 109177.078125 236.112885 329164.15625 244.081253 2840861.25 244.106491 98548.96875 262.091675 18379500.0 280.03891 351928.78125 280.051361 310756.84375 280.102234 47302556.0 280.15329 181863.25 280.166504 340744.0625 332.070099 66524.742188 360.068268 1208198.375 374.539581 77413.109375 378.078827 6204758.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348818 PEPMASS=378.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20NO12P/c1-3(23-24(20,21)22)5(9(16)17)11-2-4(12)6(13)7(14)8(15)10(18)19/h3-8,11-15H,2H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)/t3-,4+,5+,6-,7-,8+/m1/s1 INCHIAUX=DETSMIGYOUAQQJ-JMELQFKFSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348818 SCANS=5791 51.422401 13142.235352 53.73547 12664.873047 54.12365 13178.508789 56.05024 24739.654297 57.034191 22806.0625 59.70348 14661.838867 60.045021 19350.193359 65.844482 14693.921875 68.20549 21394.332031 69.03389 50598.140625 70.029488 22783.898438 70.303223 14630.208008 71.013344 42189.847656 71.819412 14566.158203 72.045158 86121.34375 73.029152 47501.890625 80.049797 17896.982422 81.034149 28185.308594 83.56881 18005.248047 84.044861 46116.816406 85.028526 68053.664062 87.044403 61143.058594 88.039841 1020577.25 92.549767 96361.875 96.044563 68440.75 97.023033 20645.21875 97.028847 270810.875 98.060143 33106.828125 99.008011 22578.265625 99.044296 52350.136719 100.039673 1331459.75 102.055138 92737.226562 103.039124 29901.167969 110.06031 145869.75 111.044258 246002.09375 112.039146 18749.439453 113.023102 59000.609375 114.055382 85389.320312 115.03186 26943.601562 115.039146 345610.75 118.049767 54076.28125 119.033943 26046.462891 120.044113 51882.875 122.023491 48453.613281 122.060028 49309.773438 123.238358 19340.949219 124.03936 29005.773438 125.023354 240928.28125 126.055023 59370.808594 127.030243 24036.148438 127.038963 369401.75 128.07045 71908.523438 129.054611 105427.59375 130.049545 70770.359375 131.033539 20079.84375 133.049438 611899.3125 133.058029 13301.591797 133.059555 22958.484375 136.075806 19848.917969 138.055008 163395.59375 139.038803 1332208.875 139.04805 23436.994141 142.049637 190129.5 143.032959 39348.054688 144.065887 28899.101562 147.064758 77297.671875 148.038757 51640.5625 150.055359 41340.367188 152.069901 16517.150391 154.049728 337722.71875 155.057373 19540.830078 156.052475 35826.03125 156.065323 730594.375 157.049393 349850.21875 158.080902 28214.642578 160.059769 25771.226562 161.044846 38402.726562 166.050018 151103.125 170.081543 16503.09375 172.060547 42809.996094 174.075745 212374.234375 175.059921 150384.1875 180.065521 54393.710938 182.080795 40254.097656 184.06041 272982.65625 186.016159 69979.867188 190.069916 48114.042969 192.086105 29756.181641 194.044357 50690.953125 198.015366 56429.371094 198.07576 124456.59375 202.070724 1645314.625 202.090439 26524.142578 208.060074 29756.564453 212.054596 200088.234375 216.086456 413736.8125 220.08107 115771.78125 226.070282 344905.53125 230.065689 403804.9375 234.097046 271434.6875 244.055313 25405.697266 244.081238 1488208.25 244.106979 40849.042969 248.07605 2638169.5 262.091736 4137349.5 280.102264 7170982.5 300.047546 36143.125 314.062378 31530.242188 332.074127 28882.117188 346.009918 24107.072266 346.052826 608560.625 360.06842 390449.0 378.078888 3128691.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348819 PEPMASS=400.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20NO12P/c1-3(23-24(20,21)22)5(9(16)17)11-2-4(12)6(13)7(14)8(15)10(18)19/h3-8,11-15H,2H2,1H3,(H,16,17)(H,18,19)(H2,20,21,22)/t3-,4+,5+,6-,7-,8+/m1/s1 INCHIAUX=DETSMIGYOUAQQJ-JMELQFKFSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:3327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348819 SCANS=5792 59.072529 2967.342041 60.099998 2129.576172 63.63345 2225.286133 70.065521 5714.740234 72.081482 115381.117188 79.186638 2384.13501 79.854347 2534.82666 80.626038 2270.779297 86.060127 2975.985596 92.551033 17524.0 113.021133 5033.831543 114.054977 3800.515381 120.044487 17244.587891 120.966232 24624.451172 124.072769 11209.658203 126.999947 5324.643555 135.00502 10814.195312 136.074738 5340.424316 147.004623 11650.77832 148.074768 10495.31543 149.078354 8845.850586 154.085602 2707.851074 157.0103 7971.441895 161.078964 2781.73291 162.055054 4716.71875 163.058167 5318.690918 169.010605 31518.773438 172.096451 3698.353271 178.070282 5678.580078 178.185883 2986.775879 182.077789 9640.80957 183.025864 5909.696289 184.094299 15224.052734 187.021179 92669.179688 188.05484 4651.71582 189.057785 3612.227783 192.065262 3238.734375 197.34082 2494.360596 199.02095 6161.595703 201.036591 11543.263672 204.064529 31623.769531 205.068649 25919.111328 216.086044 11993.856445 218.062698 3515.643066 218.100159 3083.907471 234.060577 6079.653809 234.09613 10737.21582 236.112564 8253.37793 238.031662 5951.172852 240.059097 3170.618164 240.08371 81314.039062 244.080154 5080.177246 250.031998 14845.455078 252.071991 3146.150879 256.079193 14083.322266 258.054993 4384.799805 258.061035 3383.634766 258.094482 268565.21875 258.116028 3241.678223 262.093231 19779.302734 268.041412 5961.014648 274.089355 86292.429688 276.068359 5774.905762 280.102509 41655.683594 284.073456 21880.253906 302.084076 931753.5 320.094574 28767.572266 338.047394 3400.101318 354.054047 3644.807617 354.137451 5184.776367 356.059296 5198.112305 382.051361 37526.933594 400.060883 660397.75 400.135498 34610.054688 408.608032 3286.093018 416.954651 3335.537598 END IONS BEGIN IONS TITLE=CCMSLIB00016348820 PEPMASS=440.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H22NO12P/c17-10(11(18)12(19)13(20)15(23)24)6-16-9(14(21)22)5-7-1-3-8(4-2-7)28-29(25,26)27/h1-4,9-13,16-20H,5-6H2,(H,21,22)(H,23,24)(H2,25,26,27)/t9-,10-,11+,12+,13-/m0/s1 INCHIAUX=GJUZKSHGQZZOAL-YYHQMBLXSA-N PUBMED=galacturonicacid_Amine_batch3_P3_F9.mzML:scan:3676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348820 SCANS=5793 66.775948 2695.823242 67.327072 2107.672119 70.031067 2500.848877 92.552437 3279.600342 104.64093 2571.504395 125.023308 3066.375244 153.275299 2570.825195 154.113098 2613.953857 154.131058 2342.795654 172.711121 2746.256104 181.336716 2824.349365 199.014908 6448.958496 216.042068 24951.849609 228.041183 18756.238281 274.04599 9362.851562 312.061127 2929.486816 330.073059 4903.356445 358.067657 3424.991699 376.077637 33669.5 394.090118 7262.411133 421.954407 4551.850586 422.084198 31628.201172 440.09436 51766.804688 443.308319 3207.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016348821 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C)(C)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-4-5-6-7-8-9-10-13-12(2,3)11(14)15/h8-9,13H,4-7,10H2,1-3H3,(H,14,15)/b9-8+ INCHIAUX=SZIBSCCWJUNQQC-CMDGGOBGSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348821 SCANS=5794 55.055092 25466.818359 57.07066 6279.231445 58.063061 4452.416504 58.06599 105476.578125 58.068279 1515.727905 62.814819 1851.924072 67.054962 5093.1875 69.070633 516212.90625 70.065826 2821.877686 71.086311 2185.197266 74.024406 1886.019775 83.086166 6383.505371 84.081329 40626.613281 86.060532 6006.87793 86.096764 2986.77002 87.044579 12839.810547 102.055313 7623.072266 104.065666 7023.989746 104.070938 410555.8125 104.992897 2835.470459 111.117073 57026.859375 116.071037 11513.668945 154.526489 2488.234619 168.163361 2459.178711 168.174484 118230.625 168.189026 4651.699219 175.180695 2479.495605 182.099655 8546.378906 182.190216 35635.246094 214.126572 4513.541016 214.163025 9604.958008 214.179993 344858.15625 214.215561 199911.28125 214.250153 7020.353516 226.492111 2136.827393 END IONS BEGIN IONS TITLE=CCMSLIB00016348822 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C)(C)C(=O)O INCHI=InChI=1S/C12H23NO2/c1-4-5-6-7-8-9-10-13-12(2,3)11(14)15/h8-9,13H,4-7,10H2,1-3H3,(H,14,15)/b9-8+ INCHIAUX=SZIBSCCWJUNQQC-CMDGGOBGSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348822 SCANS=5795 55.055069 11821.369141 56.33844 1540.075928 57.07077 3193.983643 58.06601 64457.566406 67.055237 3921.064453 69.070648 292815.84375 75.336937 1732.646118 83.086166 3799.468506 84.081268 13250.490234 85.106247 1723.129517 86.097183 3793.837646 92.553047 12671.791016 94.317963 1720.184448 95.048683 1582.359741 99.420799 2134.295654 102.072433 4457.246582 102.127907 2643.317139 104.065483 4432.117188 104.070953 227233.21875 111.117111 25701.775391 116.0709 4522.222656 135.124619 1989.178955 168.159622 1749.208496 168.17453 127797.390625 182.190048 8256.916992 182.588135 1738.43103 184.194611 1990.404663 214.124481 5983.763184 214.163025 6153.665527 214.179886 193533.734375 214.214325 45888.390625 214.251221 17443.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016348823 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C14H25NO2/c1-2-3-4-5-6-9-12-15-14(13(16)17)10-7-8-11-14/h6,9,15H,2-5,7-8,10-12H2,1H3,(H,16,17)/b9-6+ INCHIAUX=QBOMVKXEPLNULG-RMKNXTFCSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348823 SCANS=5796 55.055111 61214.066406 55.40723 4577.383789 57.07085 9677.582031 65.396591 4543.974121 67.055061 22273.365234 69.070633 1310522.875 72.829987 5075.961426 83.085983 17200.222656 84.08136 1038127.1875 86.39637 5282.303711 92.551224 34691.066406 96.081528 12370.454102 109.101418 6475.709961 111.117119 145497.21875 114.091537 51365.359375 121.430161 5107.603516 127.268738 5660.779785 129.969757 4864.509766 130.078659 22197.283203 130.086243 1502543.125 130.15889 10814.794922 131.117752 17156.326172 138.083969 5728.994629 142.086212 70228.664062 159.260864 5827.629395 159.518646 5422.02002 177.236023 5729.177734 194.190201 325619.25 201.232727 8739.140625 213.249283 12147.477539 240.143402 15754.768555 240.194626 2073623.5 240.243271 9078.21582 240.267868 33748.65625 241.227432 34485.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016348824 PEPMASS=240.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C14H25NO2/c1-2-3-4-5-6-9-12-15-14(13(16)17)10-7-8-11-14/h6,9,15H,2-5,7-8,10-12H2,1H3,(H,16,17)/b9-6+ INCHIAUX=QBOMVKXEPLNULG-RMKNXTFCSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348824 SCANS=5797 55.05489 9266.75293 60.05806 3233.066406 65.555489 2019.636963 67.055008 2664.4104 69.070641 204270.6875 69.074577 4714.188477 76.479012 2110.599121 78.469223 1870.083252 83.086197 2035.1073 84.073723 3373.037598 84.08136 170672.0625 90.338676 1960.206787 92.551514 5965.476562 97.076477 199084.859375 97.085533 3299.891602 98.073441 30479.375 98.079674 233041.625 99.07666 17360.929688 99.083076 44139.527344 103.305702 2479.349365 109.076332 83417.039062 109.082802 1843.567017 109.083939 3203.790771 110.073212 9630.375977 110.079643 98416.382812 111.076248 5514.961914 111.082993 28713.189453 111.117043 20694.521484 120.533638 2292.602295 128.143188 2349.288086 130.086258 265647.0625 130.158829 6637.376465 138.102463 3624.523193 142.159256 5192.194824 143.162109 20190.726562 144.166168 16140.874023 184.205826 3050.380615 194.190369 26555.693359 201.232193 4733.978516 213.249741 4615.369141 222.195816 23069.949219 238.218552 13004.291016 238.240463 2219.085693 240.195175 140929.859375 240.233688 1291417.125 240.263611 9135.200195 240.273026 14614.966797 240.287354 4833.296387 240.297607 2852.769287 END IONS BEGIN IONS TITLE=CCMSLIB00016348825 PEPMASS=188.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCS INCHI=InChI=1S/C10H21NS/c1-2-3-4-5-6-7-8-11-9-10-12/h6-7,11-12H,2-5,8-10H2,1H3/b7-6+ INCHIAUX=OSYSVRCRTMIPHI-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348825 SCANS=5798 55.052719 8672.412109 55.05521 23969.707031 57.070789 46550.441406 58.066021 85546.375 60.445099 8031.294922 61.011501 110708.492188 69.066811 15543.147461 69.070633 497416.5625 69.074509 8838.858398 71.086357 69415.664062 73.129173 8083.596191 73.644363 7784.814453 76.076378 109519.359375 78.037727 18744.050781 90.037727 1664288.625 92.554123 15431.921875 95.655144 8118.644531 111.117142 165217.65625 128.143387 256935.515625 130.158859 21186.509766 135.341522 11153.974609 142.158997 99591.65625 143.037811 9719.922852 143.08934 11744.327148 154.159286 12316.376953 156.174179 13494.958008 170.190079 444406.78125 171.120026 26342.136719 183.191574 9476.756836 188.111389 52397.019531 188.11937 37438.5 188.146667 7906427.0 188.200684 10145004.0 188.228745 61878.914062 188.235703 70403.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016348826 PEPMASS=188.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCS INCHI=InChI=1S/C10H21NS/c1-2-3-4-5-6-7-8-11-9-10-12/h6-7,11-12H,2-5,8-10H2,1H3/b7-6+ INCHIAUX=OSYSVRCRTMIPHI-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348826 SCANS=5799 52.858559 9527.091797 55.055099 17183.929688 57.070808 13220.842773 58.06591 34059.085938 61.011391 144954.953125 61.013939 13716.310547 68.081581 8835.507812 69.066803 18322.884766 69.07061 424189.6875 69.073547 8858.214844 71.086121 11739.857422 76.076424 16541.724609 78.037849 33851.199219 90.037697 2453863.0 92.548714 12659.759766 92.553711 26222.533203 107.683907 10413.469727 111.116997 174653.65625 128.143372 359247.65625 142.158752 42106.195312 154.158478 18038.65625 156.174484 33972.9375 170.189697 48483.8125 171.119507 23761.058594 188.111053 85163.4375 188.118866 38370.425781 188.14653 11050440.0 188.174698 56093.441406 188.182159 90419.34375 188.200623 1047874.625 END IONS BEGIN IONS TITLE=CCMSLIB00016348827 PEPMASS=232.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-2-3-4-5-6-7-8-12-10(9-15)11(13)14/h6-7,10,12,15H,2-5,8-9H2,1H3,(H,13,14)/b7-6+ INCHIAUX=IPYFVUUGEONDGW-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348827 SCANS=5800 50.727772 4352.883789 55.055111 51460.089844 55.186501 4351.386719 56.0476 9342.181641 56.050308 150459.71875 56.05302 8656.332031 56.496731 4318.884277 57.070751 15598.860352 58.065979 31891.277344 59.23674 5117.343262 59.626289 4579.206543 67.055099 11962.00293 69.070618 1186438.125 69.07843 7689.634277 74.06073 380363.53125 74.88163 4681.73877 76.022247 14800.201172 76.076218 8895.794922 76.361282 5877.711914 83.086067 23670.849609 86.990791 10808.894531 88.022118 12652.168945 90.049797 10652.709961 90.055481 280767.9375 90.15255 5441.338379 92.552116 31771.814453 98.096893 6964.035156 102.037376 9720.963867 102.041359 14790.094727 102.055313 2454965.75 102.06617 6857.602051 102.069504 19105.169922 102.072922 9799.551758 102.091599 5719.75 104.053123 65051.335938 104.071182 19488.808594 105.000717 26219.179688 111.109337 10081.961914 111.117104 285937.6875 112.111893 5946.685059 115.111717 9693.515625 116.071159 26733.810547 122.020279 4035.500732 122.0271 219460.921875 122.036003 10140.295898 128.143631 8788.623047 129.128036 9021.722656 134.027206 13368.859375 145.032486 5823.066406 154.158829 434848.28125 168.174942 10015.041992 172.170151 13078.102539 186.131195 29435.001953 186.185165 98365.8125 193.94281 6524.714844 200.164276 1883617.25 200.194733 11063.492188 200.201309 14548.426758 214.179596 14271.732422 232.11322 10696.55957 232.138794 152186.28125 232.190216 2127261.0 232.239792 7892.305664 END IONS BEGIN IONS TITLE=CCMSLIB00016348828 PEPMASS=185.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCCN INCHI=InChI=1S/C11H24N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h6-7,13H,2-5,8-12H2,1H3/b7-6+ INCHIAUX=IRFFXPNSUFPQSN-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348828 SCANS=5801 55.055111 10712.817383 57.071129 1828.728638 58.06599 73704.15625 66.198158 1707.526123 69.066803 3923.239258 69.070633 140419.046875 70.065811 16732.109375 71.982727 11145.785156 72.081741 3238.433594 75.092346 19941.910156 87.092827 4081.215088 92.551208 7592.516113 99.580994 2075.021484 106.841003 1926.396973 111.117447 7377.806152 126.12796 2300.178711 128.143341 3880.489502 140.143555 23846.166016 142.15892 10510.897461 168.144455 4951.324707 168.174515 647985.4375 185.165985 6632.3125 185.200974 724690.75 185.234985 3910.317139 END IONS BEGIN IONS TITLE=CCMSLIB00016348829 PEPMASS=313.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C16H32N4O2/c1-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17-2)18-3/h8-9,14,19H,4-7,10-13H2,1-3H3,(H,21,22)(H2,17,18,20)/b9-8+/t14-/m0/s1 INCHIAUX=HRBNAVIZGFFVCM-VFNNOXKTSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348829 SCANS=5802 56.493851 70876.445312 58.065929 248765.609375 59.050018 123569.101562 59.061161 147075.453125 68.050377 137988.71875 69.070686 747008.9375 70.065811 195392.28125 70.073952 145339.75 73.264801 92154.890625 78.306702 114185.648438 80.050194 102805.914062 83.060982 2706914.5 83.561493 80770.695312 84.059753 116569.15625 84.064308 789018.0 84.081444 561692.0625 85.084793 266693.9375 88.039772 1773976.0 88.08744 400984.84375 89.043388 364031.15625 92.55233 352454.34375 95.061272 136150.140625 96.063957 133558.390625 96.068733 2941501.75 97.076523 40551256.0 97.257339 84768.273438 98.07354 2543221.0 98.079651 18047688.0 98.096893 242817.953125 98.10421 96646.046875 109.076309 13750105.0 110.072678 1416910.625 110.07959 8035318.0 111.074944 371037.375 111.11705 118115.171875 116.070801 265446.65625 124.079147 91235.859375 124.087021 5182263.5 125.07122 188858.671875 125.075417 136690.375 125.091164 1930521.125 125.094513 2275822.0 126.074516 139858.0625 126.098686 1532160.125 127.106331 804812.625 128.070984 363821.46875 129.073746 117433.929688 129.117371 135446.375 129.120071 140986.890625 129.127396 8555549.0 129.143753 142735.828125 129.14682 101313.554688 130.120605 188376.359375 130.123581 108322.40625 130.130722 7097828.5 130.141006 136247.859375 136.087097 240475.53125 137.090439 243167.71875 138.102478 1931815.0 138.127548 534595.6875 139.09761 124424.171875 139.106339 1399956.25 139.130997 499223.46875 140.143341 1816444.0 141.066055 208983.546875 141.146744 2162859.75 153.06572 4445930.0 154.069275 3070843.5 154.158615 198248.671875 155.162003 130653.875 158.128769 516726.8125 158.14006 87949.125 160.169922 189763.6875 161.173203 180531.421875 170.092468 330163.34375 171.09581 302087.40625 172.169373 282830.84375 173.173248 305713.75 178.158615 559875.875 179.162445 1372487.5 182.092255 1692506.875 182.19101 149371.84375 183.095734 1468925.875 184.133011 383512.875 185.13678 679963.875 187.188278 175305.703125 193.170059 101793.625 194.17392 112268.9375 208.188889 291706.6875 217.162384 173132.78125 220.187271 119793.875 222.148834 193260.84375 223.152023 620361.25 226.180588 429646.8125 236.212708 293525.21875 237.215149 2625381.5 263.194214 106274.375 268.201172 151402.921875 268.23761 512265.75 269.241333 7123477.5 280.204468 90667.234375 281.204803 1762358.5 295.220306 641995.8125 313.15448 401318.34375 313.230621 53965460.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348830 PEPMASS=313.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C16H32N4O2/c1-4-5-6-7-8-9-13-20(3)16(18-2)19-12-10-11-14(17)15(21)22/h8-9,14H,4-7,10-13,17H2,1-3H3,(H,18,19)(H,21,22)/b9-8+/t14-/m0/s1 INCHIAUX=ZIISXFQPPWBKDX-VFNNOXKTSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348830 SCANS=5803 56.493851 70876.445312 58.065929 248765.609375 59.050018 123569.101562 59.061161 147075.453125 68.050377 137988.71875 69.070686 747008.9375 70.065811 195392.28125 70.073952 145339.75 73.264801 92154.890625 78.306702 114185.648438 80.050194 102805.914062 83.060982 2706914.5 83.561493 80770.695312 84.059753 116569.15625 84.064308 789018.0 84.081444 561692.0625 85.084793 266693.9375 88.039772 1773976.0 88.08744 400984.84375 89.043388 364031.15625 92.55233 352454.34375 95.061272 136150.140625 96.063957 133558.390625 96.068733 2941501.75 97.076523 40551256.0 97.257339 84768.273438 98.07354 2543221.0 98.079651 18047688.0 98.096893 242817.953125 98.10421 96646.046875 109.076309 13750105.0 110.072678 1416910.625 110.07959 8035318.0 111.074944 371037.375 111.11705 118115.171875 116.070801 265446.65625 124.079147 91235.859375 124.087021 5182263.5 125.07122 188858.671875 125.075417 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184.133011 383512.875 185.13678 679963.875 187.188278 175305.703125 193.170059 101793.625 194.17392 112268.9375 208.188889 291706.6875 217.162384 173132.78125 220.187271 119793.875 222.148834 193260.84375 223.152023 620361.25 226.180588 429646.8125 236.212708 293525.21875 237.215149 2625381.5 263.194214 106274.375 268.201172 151402.921875 268.23761 512265.75 269.241333 7123477.5 280.204468 90667.234375 281.204803 1762358.5 295.220306 641995.8125 313.15448 401318.34375 313.230621 53965460.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348831 PEPMASS=361.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C16H28N2O5S/c1-2-3-4-5-6-7-10-17-12(15(20)21)8-9-14(19)18-13(11-24)16(22)23/h6-7,12-13,17,24H,2-5,8-11H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b7-6+/t12-,13-/m0/s1 INCHIAUX=YBNWLBHHXVQOPU-XKZLPGLHSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348831 SCANS=5804 51.104401 3061.560547 55.053249 3813.352783 55.055561 8947.966797 60.03886 9992.933594 62.128471 3506.221924 68.049957 20210.636719 69.070618 139722.484375 71.032967 3007.338135 81.350723 3149.604004 84.044968 201560.0 84.049171 3486.306641 86.015419 6082.531738 88.039688 3753.147949 92.552429 22135.826172 96.044891 8322.239258 101.853073 3281.305176 103.309891 3168.612305 105.000702 4615.151855 108.66832 3775.291016 111.117126 54848.769531 114.055168 718781.8125 120.624184 3064.33374 122.026779 5545.15918 129.065918 35571.757812 129.127441 15396.232422 130.04985 570354.0625 134.026672 5028.221191 142.020569 5175.502441 142.049805 2052941.0 142.072983 12622.417969 143.08873 9214.912109 156.065231 4044.299072 160.060104 28581.859375 161.53862 3895.21875 165.619827 3807.003906 170.081116 11294.710938 174.013062 4174.884277 184.096024 6070.054199 186.130783 12012.894531 189.706253 3871.481689 194.153778 14862.521484 195.848206 4683.70166 199.071304 7308.345215 212.164764 5553.748535 233.060181 4752.269043 233.119186 16919.970703 238.143066 10041.950195 240.079559 7940.38916 240.108185 34476.132812 240.118378 21840.253906 240.159058 4746145.5 240.199539 32751.679688 240.209427 36032.574219 240.224106 11808.866211 240.252441 5450.06543 260.529877 3500.317139 272.130981 23861.878906 293.310852 3780.24707 297.163605 8090.140625 315.135681 8160.175781 315.173157 288814.6875 315.211182 6817.347168 344.15329 6612.541016 361.178528 840608.375 361.21228 14170.131836 361.361572 7363.901855 END IONS BEGIN IONS TITLE=CCMSLIB00016348832 PEPMASS=383.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C16H28N2O5S/c1-2-3-4-5-6-7-10-17-12(15(20)21)8-9-14(19)18-13(11-24)16(22)23/h6-7,12-13,17,24H,2-5,8-11H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b7-6+/t12-,13-/m0/s1 INCHIAUX=YBNWLBHHXVQOPU-XKZLPGLHSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348832 SCANS=5805 50.390141 2325.303955 52.292019 2277.937988 54.738911 3162.675293 66.895607 2494.651367 69.593369 2665.040283 71.982483 9631.670898 85.018967 6190.259766 86.015411 30592.339844 90.976624 7016.339844 92.553558 13206.861328 95.787941 2962.202148 99.632187 2760.435303 108.105614 2924.678223 114.055359 15997.799805 114.091087 4373.147461 128.021591 3538.134521 130.049622 10861.473633 131.117783 14812.175781 142.049789 57308.582031 152.03125 4721.338379 153.099457 8543.576172 155.080994 5395.872559 164.031631 25851.697266 177.063156 16934.919922 184.111206 3059.314697 194.04184 4369.248535 200.147995 3290.75 216.030502 3741.875977 216.135483 9483.464844 221.052704 41091.382812 222.036728 9150.320312 226.122208 4218.799805 227.107849 8080.770508 234.145432 6268.108398 239.174652 6536.921875 240.158875 77852.015625 246.15155 13093.664062 248.108398 16428.037109 248.148071 11736.952148 249.117462 2969.130859 250.12207 4461.503906 255.102905 5525.449219 261.157104 8520.400391 262.1409 830475.6875 262.42627 2937.899902 266.117462 9932.100586 271.147705 4177.273926 278.1185 8285.383789 278.154755 8232.779297 281.105042 6345.010742 294.112305 28918.808594 294.148132 8352.394531 296.128784 39045.117188 310.143005 3830.282471 320.192444 5410.836914 321.158936 15107.110352 322.144104 302439.0 337.119415 4551.222656 337.155701 35236.046875 338.054718 6000.201172 338.138947 948588.1875 355.165436 8222.832031 365.149994 298649.90625 365.197357 4865.481934 366.134247 43572.011719 383.058899 10047.630859 383.160431 1672222.5 383.238525 8948.186523 383.262787 11445.411133 END IONS BEGIN IONS TITLE=CCMSLIB00016348833 PEPMASS=290.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H27NO5/c1-2-3-4-5-6-7-8-15-11(9-16)13(19)14(20)12(18)10-17/h6-7,9,11-15,17-20H,2-5,8,10H2,1H3/b7-6+/t11-,12+,13+,14+/m0/s1 INCHIAUX=JUVKZYUPOMMOCX-JZKKULJYSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348833 SCANS=5806 50.144508 27872.974609 53.039398 13135.649414 55.055141 151096.328125 56.0504 71909.703125 57.070721 34068.542969 60.045151 156406.828125 61.011471 248203.421875 67.055023 35002.207031 68.050278 106804.773438 69.034409 32895.757812 69.070633 2643204.25 69.900932 14669.629883 70.065804 20479.333984 70.074051 15383.351562 71.086227 22503.669922 72.04512 251276.90625 76.076271 24678.964844 78.219147 14503.040039 81.070419 20409.554688 82.065933 17700.748047 83.086197 42770.25 84.04496 1450413.125 84.081421 17693.123047 85.02903 126583.414062 86.060623 42768.09375 86.990288 17515.558594 87.026978 60192.625 88.022163 68476.125 88.039993 84859.382812 88.076279 35708.769531 90.037643 41030.175781 92.55162 46014.523438 95.086197 27429.855469 96.04483 136055.8125 96.0811 24552.457031 97.028893 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233.141434 16716.224609 234.04216 44938.15625 236.165405 188299.078125 238.125092 20179.800781 240.158569 135965.828125 241.162903 22135.222656 242.174316 95441.421875 243.146759 59075.804688 244.660141 19282.189453 249.053635 62236.082031 249.162674 45255.683594 250.679169 41017.09375 251.180893 18010.417969 251.658676 104743.296875 252.14505 20070.462891 254.174576 479634.6875 258.169342 222951.984375 259.160034 149471.375 263.015137 23083.25 266.148926 152222.25 267.67337 152175.71875 270.224396 33844.394531 272.18515 8162134.0 272.245087 48993.792969 273.681854 163343.25 274.182434 161700.03125 274.661743 316530.75 274.683746 22399.818359 282.162476 224119.21875 284.131714 21756.992188 289.694183 25827.089844 290.195435 1816929.625 290.675323 242164.703125 298.256165 33640.296875 307.15036 18545.300781 307.204346 495137.78125 308.207642 168129.453125 309.166077 234530.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016348834 PEPMASS=418.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C18H31N3O6S/c1-2-3-4-5-6-7-10-19-13(18(26)27)8-9-15(22)21-14(12-28)17(25)20-11-16(23)24/h6-7,13-14,19,28H,2-5,8-12H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/b7-6+ INCHIAUX=AOHKQXQMEOSNPN-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348834 SCANS=5807 50.761532 2571.84375 54.479229 2592.024658 55.053188 3341.515625 55.05542 4155.854492 60.03891 4646.515625 68.047058 2856.425537 68.050583 9199.211914 69.067131 4716.253418 69.070602 41004.714844 76.022133 4590.700684 80.199593 2748.094727 84.044907 85059.476562 86.015282 7540.349121 90.468536 2935.809082 92.552979 15957.824219 94.06752 2799.809082 96.045029 4372.050293 104.992973 4199.567871 108.625809 2897.652832 109.101784 3957.157471 109.941101 3188.0896 111.117027 12301.44043 114.055153 349421.625 116.017159 4807.008301 130.049835 288694.90625 142.049744 1032434.9375 142.072357 5721.527832 143.088577 8582.181641 145.060303 4054.774902 152.923904 3072.341553 155.081741 5084.661621 160.06015 13925.510742 162.022018 18292.257812 170.08194 7494.259766 179.04808 13119.321289 186.131287 8005.691406 190.894394 2968.8479 199.070709 17678.144531 212.999832 3246.306396 220.172424 22085.029297 230.047791 3274.411377 231.043045 3405.655029 238.14328 14424.978516 240.079697 4603.989258 240.108246 18281.650391 240.118896 14292.279297 240.158981 2612471.0 240.199738 12367.683594 240.210098 19055.994141 272.130615 12326.523438 274.147369 3246.245361 315.173187 114226.6875 343.167938 28567.78125 401.173157 18382.150391 409.330719 3034.507324 418.199738 145563.640625 419.353241 3453.41748 END IONS BEGIN IONS TITLE=CCMSLIB00016348835 PEPMASS=440.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C18H31N3O6S/c1-2-3-4-5-6-7-10-19-13(18(26)27)8-9-15(22)21-14(12-28)17(25)20-11-16(23)24/h6-7,13-14,19,28H,2-5,8-12H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/b7-6+ INCHIAUX=AOHKQXQMEOSNPN-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348835 SCANS=5808 51.019779 2158.099365 71.982674 18526.564453 74.816254 2930.555176 77.989357 2914.603027 85.018997 37344.285156 86.015388 82394.3125 92.552383 18646.902344 94.239761 2761.506592 98.021347 4346.958008 110.043457 3286.981934 129.335663 2485.361816 130.049606 7706.816895 142.049911 3276.59082 142.159164 3999.119385 148.043869 12449.477539 149.040268 10442.024414 153.978882 13160.791016 167.042648 9550.485352 183.737488 2734.681641 183.754608 2697.170654 188.146637 10857.818359 189.149567 4988.330566 190.142731 9061.389648 199.036957 6510.533691 199.070969 4510.657227 201.030151 4424.533691 211.07045 3184.434814 212.148361 3103.964355 231.043106 6170.513672 233.038513 3544.94165 240.159302 6622.484375 242.17453 6615.581055 251.06366 9980.358398 252.207535 4357.585938 262.140808 19660.121094 278.118011 36157.597656 279.058594 25553.714844 296.129028 16244.956055 311.163635 12170.306641 316.572083 3082.961914 321.160645 8570.859375 322.143433 6399.717285 337.15509 96192.8125 337.194916 5777.025391 338.13913 20763.486328 354.165497 2655.998779 365.149902 81204.992188 378.181458 5004.662109 383.15976 31442.910156 394.108154 2978.423828 394.17627 13477.757812 396.189667 3997.70752 396.355164 8826.279297 412.187225 26919.708984 422.171234 80705.953125 440.181885 886218.375 440.341553 18349.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016348836 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-2-3-4-5-6-7-9-13-11(8-10-16)12(14)15/h6-7,11,13,16H,2-5,8-10H2,1H3,(H,14,15)/b7-6+/t11-/m0/s1 INCHIAUX=HZJLMYOBAAZBMJ-MLRMMBSGSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348836 SCANS=5809 55.053051 42171.074219 55.055061 229860.953125 55.253029 44680.835938 56.05043 166916.90625 56.321541 34831.085938 57.070808 60939.113281 58.06601 368875.90625 61.011421 115548.929688 61.537109 61435.246094 61.55043 54130.058594 65.051849 37156.625 69.070633 4510676.5 69.073486 88252.015625 69.074493 105362.90625 70.065842 1048046.3125 72.081421 127531.148438 73.011421 65004.367188 78.396233 41489.015625 83.086098 114489.5 83.435753 40917.988281 88.022186 61224.402344 88.039833 828064.0625 88.070717 102026.65625 88.076233 2439189.75 90.037712 865740.4375 92.551567 137885.40625 100.032837 42534.515625 100.03981 167786.015625 102.027313 68679.234375 102.037529 3182344.25 102.055382 109661.710938 102.970497 39364.847656 104.053169 195065.1875 104.060143 57687.226562 104.07093 1587807.625 106.744377 43064.847656 109.10199 50021.652344 111.117081 726799.375 116.070778 13203461.0 118.032227 332021.1875 120.047989 158519.90625 128.143478 477535.34375 130.032288 228631.90625 134.026917 286273.65625 136.042511 1050211.5 136.05307 59952.265625 145.031174 56090.703125 148.042511 5205836.0 154.159012 77691.34375 154.283981 47970.425781 157.10437 209790.3125 159.120163 360686.0 168.174484 3159709.5 183.12027 134158.4375 186.185257 136787.640625 198.13208 51156.835938 200.132034 88450.0625 200.146484 5631086.0 200.182632 77502.476562 200.200485 1664800.375 214.163864 129724.28125 214.179794 8235426.5 228.140945 110402.109375 229.126862 143299.859375 246.085297 73157.632812 246.099716 203969.671875 246.151993 31012304.0 246.205826 21418190.0 249.701202 51143.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016348837 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-2-3-4-5-6-7-9-13-11(8-10-16)12(14)15/h6-7,11,13,16H,2-5,8-10H2,1H3,(H,14,15)/b7-6+/t11-/m0/s1 INCHIAUX=HZJLMYOBAAZBMJ-MLRMMBSGSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348837 SCANS=5810 55.055111 677790.3125 56.05035 871273.5 57.07074 136175.78125 61.011311 526224.125 65.630653 109186.929688 67.054787 352095.125 69.070663 13917065.0 69.074661 263191.03125 70.065758 129416.375 71.085953 197442.171875 72.370506 100311.742188 73.011299 1258414.75 74.024246 195837.328125 74.06073 145146.828125 75.035652 113000.007812 80.58506 90919.125 81.070663 609614.4375 83.085968 235233.453125 84.044983 188371.53125 85.010948 100960.492188 87.026878 742574.1875 88.022133 827355.375 88.039833 736589.4375 88.076118 283266.5625 90.032082 232839.859375 90.037758 9644826.0 92.553757 224152.296875 99.02668 354310.09375 100.039627 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IONS TITLE=CCMSLIB00016348838 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-2-3-4-5-6-7-9-13-11(8-10-16)12(14)15/h6-7,11,13,16H,2-5,8-10H2,1H3,(H,14,15)/b7-6+/t11-/m0/s1 INCHIAUX=HZJLMYOBAAZBMJ-MLRMMBSGSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348838 SCANS=5811 55.055309 66325.835938 56.048111 22857.603516 56.050522 60268.464844 57.070831 27106.886719 61.011471 86808.578125 61.536819 54922.207031 61.539509 12795.692383 65.470238 14280.039062 67.055031 33136.519531 69.070641 1323044.625 69.073593 24098.798828 69.074501 30649.224609 70.066116 26895.59375 73.011528 24126.988281 74.024643 17870.044922 88.022057 54963.429688 88.039841 734144.4375 88.045273 35613.585938 90.03775 376737.375 92.550598 93815.898438 97.101471 42089.632812 100.039673 155081.34375 100.267754 13453.5625 101.042427 19972.207031 102.03756 2576111.0 102.05558 37347.847656 104.053383 115037.007812 108.102478 15960.474609 109.101624 14856.797852 111.117203 162435.125 116.071022 84499.6875 116.135223 16119.363281 117.070312 21040.839844 118.032372 182868.34375 120.047943 145956.375 128.143402 139605.953125 130.032211 182886.90625 130.067825 19792.097656 132.133881 14899.373047 134.027008 135486.046875 136.042526 560273.3125 148.042526 4130014.0 154.159225 28174.998047 157.104446 63893.921875 159.119598 99962.679688 166.158691 23474.666016 168.17421 21287.087891 171.118896 42772.371094 179.995834 16254.834961 183.119675 37299.921875 200.146545 4037640.5 214.180038 49388.394531 216.690277 16609.351562 228.141785 47248.386719 229.12471 35138.386719 246.084671 41463.0625 246.098862 154284.578125 246.10968 109685.390625 246.151932 23229544.0 246.205063 260253.09375 246.220016 28580.201172 260.669281 16566.480469 264.788452 19079.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016348839 PEPMASS=236.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C14H25N3/c1-3-4-5-6-7-8-10-17(2)11-9-14-12-15-13-16-14/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,15,16)/b8-7+ INCHIAUX=RRYZHROQIIGPIT-BQYQJAHWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348839 SCANS=5812 50.55592 19838.892578 55.055099 111231.289062 59.052151 48444.136719 67.054718 24217.193359 68.05011 42775.699219 69.066841 50091.105469 69.070602 1245598.625 73.559753 17578.253906 77.022743 142354.875 77.065514 23756.433594 79.631668 19350.410156 82.065826 21550.951172 82.150558 22138.15625 82.820717 24288.199219 83.061142 44992.816406 92.551689 70590.109375 96.06884 32588.255859 97.076447 4381377.0 106.048424 28972.783203 109.076286 5404828.0 109.091927 30255.060547 111.116966 67758.710938 124.087013 1647271.375 126.102623 5445740.0 135.091476 56738.175781 138.102417 416413.125 140.143234 339645.75 143.411224 26194.894531 149.1073 76213.515625 151.995819 24735.117188 181.811356 21787.181641 207.185989 53473.085938 219.185333 883457.75 219.206879 27819.441406 234.196335 101746.4375 236.13446 35592.636719 236.162552 189989.328125 236.172012 140699.703125 236.211761 26614520.0 236.251236 127427.484375 236.261398 179381.78125 236.275726 67229.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016348840 PEPMASS=280.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H25N3O2/c1-3-4-5-6-7-8-9-17-14(15(19)20)10-13-11-16-12-18(13)2/h7-8,11-12,14,17H,3-6,9-10H2,1-2H3,(H,19,20)/b8-7+/t14-/m0/s1 INCHIAUX=PEZYIZVSYDTSGH-NPQIQWPPSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348840 SCANS=5813 56.05056 73235.765625 66.38858 59741.8125 67.098587 56971.839844 68.050629 73365.890625 69.070557 166555.234375 81.045128 71823.820312 82.053612 67124.054688 83.060989 578736.875 92.549438 154849.75 95.061089 223537.9375 96.068649 7943379.0 97.076462 4240160.5 97.081421 52744.785156 109.076309 9896907.0 110.063797 116532.078125 110.071564 3462946.75 110.077438 85809.929688 110.083344 98331.5625 123.055489 91437.890625 124.087029 20592188.0 124.105476 106393.210938 125.071068 453607.96875 125.094833 19285810.0 126.102722 526315.8125 140.14296 117950.789062 141.065872 276514.15625 150.127335 201664.375 153.065689 3082464.25 153.078033 158358.734375 154.15892 82125.117188 170.091949 254776.015625 178.15773 85210.140625 184.132385 79575.367188 205.170166 165195.390625 207.184631 81386.710938 207.818771 70585.914062 219.185287 282241.15625 236.211807 11934576.0 262.190399 610953.125 273.527161 68078.828125 280.13739 221703.25 280.201569 34872840.0 280.265076 304979.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016348841 PEPMASS=202.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCSC INCHI=InChI=1S/C11H23NS/c1-3-4-5-6-7-8-9-12-10-11-13-2/h7-8,12H,3-6,9-11H2,1-2H3/b8-7+ INCHIAUX=FQAZCHGHHKNBPC-BQYQJAHWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348841 SCANS=5814 50.027641 13768.680664 53.110691 14505.544922 53.62862 14880.719727 55.055161 79513.0625 58.995789 18332.527344 61.011551 25384.71875 67.055099 22654.625 67.362541 16204.730469 69.065086 22235.228516 69.066803 39317.882812 69.070648 1346695.875 69.074516 35793.660156 75.018303 43788.511719 75.027023 8610875.0 75.180298 14320.764648 90.037727 67292.992188 92.05352 67630.757812 92.554008 28753.636719 104.053177 75677.351562 111.117317 88884.453125 113.514252 15047.654297 120.351967 16069.842773 136.51387 15058.042969 142.158981 79141.984375 154.159485 38769.367188 202.129669 30849.039062 202.162308 1321229.875 202.178543 61062.132812 202.21666 128155.5625 214.558044 15411.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016348842 PEPMASS=241.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCCCNC(C)=O INCHI=InChI=1S/C14H28N2O/c1-3-4-5-6-7-8-11-15-12-9-10-13-16-14(2)17/h7-8,15H,3-6,9-13H2,1-2H3,(H,16,17)/b8-7+ INCHIAUX=MQEHIUHUYRXVHS-BQYQJAHWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348842 SCANS=5815 55.05307 27665.941406 55.055111 129922.8125 56.00816 17822.341797 59.52076 20118.103516 60.305931 32393.677734 66.767616 22976.755859 67.054932 28696.675781 69.06675 45236.003906 69.070641 1664939.5 69.073463 29301.826172 69.074547 35148.890625 69.459648 20287.876953 70.066002 58846.296875 72.045151 296778.5625 72.081512 661708.375 84.081329 81834.6875 85.084793 25353.435547 92.548851 69460.914062 92.555206 68204.007812 97.944771 22028.154297 104.992722 34644.566406 111.117432 49498.144531 112.075844 135845.046875 114.075104 63183.230469 114.091583 9741162.0 115.868469 23101.8125 130.086304 28482.583984 131.090775 46233.035156 131.117889 4196803.0 132.56395 25240.972656 143.117859 166072.640625 182.190338 286431.4375 224.20047 48076.199219 241.176239 70545.203125 241.186371 65054.367188 241.227097 13285236.0 241.266647 62289.058594 241.278488 84261.9375 247.065689 23108.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016348843 PEPMASS=186.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCCO INCHI=InChI=1S/C11H23NO/c1-2-3-4-5-6-7-9-12-10-8-11-13/h6-7,12-13H,2-5,8-11H2,1H3/b7-6+ INCHIAUX=KUYHNEOMQLRJTO-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348843 SCANS=5816 52.723431 5678.392578 55.055069 140825.078125 55.05756 10058.835938 56.050449 7762.241699 57.07074 22591.333984 58.065979 148736.796875 67.054916 23233.626953 69.070633 2102659.75 70.065758 11789.594727 74.060799 72326.640625 76.076378 746157.8125 76.082787 10181.014648 77.76178 6948.201172 83.086197 29706.833984 88.070747 15064.704102 88.076248 320874.03125 92.553757 15622.894531 95.905922 7820.186035 111.117126 125022.398438 128.564896 7681.192383 140.14328 18366.935547 142.158859 174416.0625 154.158676 42424.148438 159.192352 7567.774902 168.174377 116511.5625 186.130692 21578.863281 186.140472 10784.62793 186.150345 36781.882812 186.158173 32839.261719 186.185059 6264621.0 186.220016 36512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348844 PEPMASS=199.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCCCN INCHI=InChI=1S/C12H26N2/c1-2-3-4-5-6-8-11-14-12-9-7-10-13/h6,8,14H,2-5,7,9-13H2,1H3/b8-6+ INCHIAUX=ZPUKZGRRNPQDHT-SOFGYWHQSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348844 SCANS=5817 55.055099 389957.9375 56.88303 64491.488281 57.645031 69661.734375 69.06678 182081.59375 69.070641 5081450.5 69.074516 110665.929688 70.065887 3465859.5 70.857109 77577.273438 72.073227 286710.09375 72.081528 38649416.0 72.089859 278011.0 74.458992 76489.90625 84.081398 842994.9375 90.528008 69692.375 92.552399 164639.359375 95.109367 64674.050781 111.116989 345886.28125 116.357079 70586.695312 128.143372 248331.265625 181.674561 71914.226562 182.156601 260817.453125 182.164505 152942.390625 182.190262 37627252.0 182.223434 249022.40625 199.216751 9460166.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348845 PEPMASS=272.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/CCCCC)C(=O)O INCHI=InChI=1S/C14H25NO2S/c1-3-5-6-7-8-9-10-15-13(14(16)17)12-18-11-4-2/h4,8-9,13,15H,2-3,5-7,10-12H2,1H3,(H,16,17)/b9-8+/t13-/m0/s1 INCHIAUX=CFZLMQSWTMVGHJ-XEHSLEBBSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348845 SCANS=5818 53.003071 2925.163574 55.055149 38640.796875 57.070751 8741.198242 58.995789 5455.26709 64.226936 2559.395752 67.055023 16934.251953 69.062828 4221.8125 69.070648 889716.125 69.078171 4449.686523 69.088493 2427.979736 70.037567 2686.927734 73.011383 742422.5 73.014473 13556.057617 74.006508 10138.592773 81.07048 8005.817383 83.086182 10179.642578 84.081322 48842.125 86.006622 3768.894531 86.990593 9077.295898 88.022202 5216.047852 88.039879 12229.71875 89.311684 2698.337646 90.037712 3651.782715 92.548363 6106.803223 92.554131 7837.227051 92.843513 2788.531494 95.085953 13264.78418 96.081223 103434.445312 97.076797 4223.823242 98.080032 3580.899902 98.096916 20682.253906 99.02684 13929.289062 102.055443 4243.297363 109.075867 2488.830322 109.101486 3620.482178 111.117126 76020.015625 114.091599 222928.875 114.099823 5148.422363 116.053139 13064.192383 117.99604 10926.657227 120.011841 21092.943359 128.143387 29512.619141 130.086349 61267.476562 132.011353 3080.128174 134.027222 10108.417969 138.102295 3737.512207 139.106003 12061.759766 140.109283 9182.200195 140.143326 6103.000488 142.086212 494787.9375 142.158905 59700.605469 143.037323 3150.358887 145.007843 21196.244141 145.012665 16386.595703 145.031708 3042029.0 145.050674 19147.082031 145.05542 23191.371094 145.062256 6757.148438 160.042068 6816.976562 162.058151 331624.71875 174.058319 18689.707031 180.17305 2856.537842 184.115311 8404.759766 188.14653 7612.36377 194.190231 185824.9375 198.148758 8428.873047 202.321564 2921.28833 204.024704 3588.678711 206.77359 2844.652832 212.200256 5374.939453 222.185318 4628.454102 226.163177 17473.714844 226.216217 165233.0625 230.121521 15908.679688 238.218033 3661.151123 240.19548 240166.828125 240.216965 4562.836914 240.249268 2195.556885 240.268021 44472.140625 255.140228 9491.104492 272.167816 420478.09375 272.221588 693858.5625 272.24884 67829.601562 272.293762 120912.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016348846 PEPMASS=272.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/CCCCC)C(=O)O INCHI=InChI=1S/C14H25NO2S/c1-3-5-6-7-8-9-10-15-13(14(16)17)12-18-11-4-2/h4,8-9,13,15H,2-3,5-7,10-12H2,1H3,(H,16,17)/b9-8+/t13-/m0/s1 INCHIAUX=CFZLMQSWTMVGHJ-XEHSLEBBSA-N PUBMED=trans-2-octenal_Amine_batch5_P5_C5.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348846 SCANS=5819 55.053108 43555.972656 55.05508 152315.078125 57.070629 53027.21875 59.020458 23556.871094 60.048 29520.261719 63.691341 24344.767578 67.05201 31199.523438 67.055206 104352.898438 68.054222 63381.683594 69.070633 3407022.0 73.011414 800634.375 80.1959 26944.650391 83.086143 116126.398438 83.710823 33112.089844 84.081352 1616196.25 92.553886 97358.53125 95.060867 534811.5 96.081207 3171248.0 96.087662 72838.171875 98.096893 660686.8125 102.010887 69676.398438 107.418419 28269.445312 110.77449 28357.269531 111.117104 469508.90625 114.091583 6730196.5 115.111656 37490.011719 124.076149 51518.183594 128.143463 344304.59375 130.086258 1920025.625 131.037064 1167613.0 132.330963 29668.541016 132.674042 28393.748047 133.034256 62900.351562 138.057175 29059.724609 142.086182 17118378.0 142.108795 109708.328125 142.158905 323265.9375 143.024979 28593.074219 143.036957 2320177.5 143.117828 64308.488281 143.143097 52005.6875 145.031708 3398806.75 162.058319 554467.875 167.359863 35310.816406 186.581451 33261.0 192.558594 31265.140625 194.190201 6412362.0 199.231491 33149.601562 212.200485 256994.109375 222.18483 164635.265625 226.216187 5326642.5 230.265076 30870.884766 239.496887 36236.46875 240.195435 8775053.0 240.215042 132974.71875 240.245331 55019.433594 240.265732 76083.179688 241.736267 32312.388672 261.29422 29841.011719 270.172424 68476.398438 272.10907 45035.667969 272.188843 5094279.5 272.221008 27708218.0 272.244476 512262.46875 272.268066 196894.078125 272.284912 308379.25 273.25235 159894.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348847 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-2-3-4-5-6-10-14-11(13(17)18)8-7-9-12(15)16/h11,14H,2-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=TVFKOMWMAFRIGX-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348847 SCANS=5820 50.203079 17255.421875 53.544239 47575.734375 54.211601 16407.685547 55.01889 45575.875 55.574848 19283.277344 55.835709 19629.916016 56.048031 20031.804688 56.050621 41747.140625 57.06815 37288.582031 57.070751 440423.90625 59.85276 21711.193359 60.39513 17187.625 65.04512 73210.476562 70.065872 63063.855469 71.049789 60600.203125 74.938377 20177.640625 80.034157 17310.654297 84.081291 249755.375 92.550552 39066.804688 96.69017 20812.185547 98.060463 2813948.5 99.044441 166569.015625 100.075882 43560.734375 102.055191 34876.839844 108.475098 22350.09375 112.07592 2021072.125 116.07077 587323.8125 116.143578 264063.25 126.055473 27739.898438 130.085968 156781.140625 144.065445 4104798.5 145.049301 175927.984375 154.158859 1266958.875 162.076141 198993.734375 182.154022 27744.935547 186.148788 44802.394531 196.169434 1707042.0 198.149658 43833.4375 200.164261 507401.90625 200.18158 46660.265625 214.136673 131157.671875 214.146881 114688.078125 214.179825 20553002.0 214.222763 125864.679688 218.173447 37011.878906 237.600967 24437.570312 242.174683 4771462.5 260.09613 42183.972656 260.112091 73725.796875 260.128021 211844.578125 260.139771 175755.140625 260.185272 30250490.0 260.231445 156052.71875 260.242493 231623.984375 260.25943 58192.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016348848 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-2-3-4-5-6-10-14-11(13(17)18)8-7-9-12(15)16/h11,14H,2-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=TVFKOMWMAFRIGX-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348848 SCANS=5821 50.02581 74255.34375 53.54435 228725.875 55.0191 269804.71875 56.04829 131713.296875 56.050591 144326.453125 57.070728 1903325.375 57.07328 147588.75 62.10001 75227.890625 64.059647 78199.398438 65.045158 336738.34375 70.066101 124169.34375 71.049759 197387.265625 74.546066 73896.179688 84.081253 984695.1875 84.433884 80079.765625 85.074982 80307.367188 91.339432 94545.640625 92.549667 244761.0625 98.060463 12644776.0 99.044434 969817.125 100.075844 95677.0625 112.075951 9209652.0 116.070824 2662039.25 116.143501 1156519.875 124.119827 106189.09375 126.054939 125776.640625 127.038277 93839.429688 130.086304 759531.875 133.42363 90974.546875 142.158813 272785.84375 142.171234 91249.460938 144.065445 19015496.0 145.049606 629145.875 152.143326 99337.484375 154.146118 251390.765625 154.158859 5833740.5 154.171844 120551.367188 162.075989 1121959.375 166.834457 86185.664062 168.17485 103951.742188 196.169525 8659386.0 196.188232 161524.5625 198.149231 220519.75 214.136887 604148.125 214.146881 594132.3125 214.179886 96002296.0 214.222717 576522.0625 222.142349 96351.859375 242.107803 148489.03125 242.174759 21731996.0 260.112091 362606.9375 260.128204 1154228.125 260.139954 1010304.25 260.185333 153936544.0 260.231476 748456.5 260.242676 1161145.0 260.258698 371149.25 260.306152 153406.96875 283.303253 127219.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016348849 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H27NO2/c1-3-4-5-6-7-11-17-12-10-14-8-9-15(18)16(13-14)19-2/h8-9,13,17-18H,3-7,10-12H2,1-2H3 INCHIAUX=IQNHWHAGGZPLAC-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348849 SCANS=5822 53.73283 46324.132812 85.077209 61745.140625 86.583008 66738.46875 91.054703 1610735.0 91.133217 58714.046875 92.550056 208444.296875 95.049553 953933.0 97.396492 61423.886719 108.784554 62048.816406 112.788223 51369.988281 116.143677 550163.8125 119.049316 3513567.25 119.056198 41424.371094 123.080368 313828.09375 128.143295 1187965.625 131.780396 58882.253906 133.064804 72088.726562 136.051804 558793.875 137.059433 503115.59375 139.075272 85884.640625 150.815155 66236.921875 151.049835 436651.25 151.055222 276970.03125 151.075241 63965380.0 151.100357 452080.40625 151.122681 88257.929688 157.730453 64474.300781 194.832993 67797.765625 220.856689 69224.117188 241.165665 60960.429688 245.453598 66252.539062 248.947433 61814.625 266.151672 188031.578125 266.211029 28637898.0 266.27002 226692.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348850 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H27NO2/c1-3-4-5-6-7-11-17-12-10-14-8-9-15(18)16(13-14)19-2/h8-9,13,17-18H,3-7,10-12H2,1-2H3 INCHIAUX=IQNHWHAGGZPLAC-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348850 SCANS=5823 51.096272 5044.085938 58.06596 6583.181641 58.3125 5628.260254 65.039482 7935.865234 66.551697 9077.103516 72.567139 6263.303711 79.985283 5951.952637 91.054718 249421.03125 92.548393 10077.77832 92.553307 12913.896484 93.017647 7423.602051 95.049561 115305.828125 113.017014 7062.060547 116.143539 79035.398438 117.070549 7600.267578 119.049278 481883.65625 119.061798 9767.475586 123.080421 36942.636719 128.143356 197758.234375 130.158936 63644.851562 136.051697 58583.984375 137.059586 284734.0 142.158783 103089.960938 151.028519 10486.699219 151.04245 20830.919922 151.049973 53032.351562 151.054901 43170.449219 151.075241 9013167.0 151.095337 62307.769531 151.10054 68197.898438 151.107483 23034.078125 169.462128 7293.93457 176.764389 7392.57373 184.107056 6947.517578 196.913239 9273.938477 266.135071 13123.87793 266.151947 31006.929688 266.163025 17079.375 266.21106 4503352.5 266.257751 28801.023438 266.269897 34410.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016348851 PEPMASS=293.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H24N2O3/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)16(21)18-12-15(19)20/h7-10,17H,2-6,11-12H2,1H3,(H,18,21)(H,19,20) INCHIAUX=PGLZWLROKOAGGS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348851 SCANS=5824 51.274071 75951.195312 52.41317 73096.335938 54.53746 535924.5625 57.07069 572391.5625 62.38903 77683.78125 66.635773 73068.359375 78.381783 68743.734375 92.05024 253354.8125 92.549103 178820.421875 92.5541 166112.546875 94.065659 428704.4375 105.058403 450680.0 106.065399 264758.9375 119.037308 157610.03125 120.044479 9881407.0 120.766899 100922.609375 192.174393 183526.78125 195.076263 1751876.375 218.060425 184627.4375 218.085144 252443.28125 218.096954 631794.6875 218.110062 1769365.75 218.118774 1657539.0 218.153671 233801520.0 218.188736 827778.0 218.198013 1638785.375 218.210419 494128.71875 218.235291 235393.140625 218.25029 85654.78125 218.257675 107124.492188 275.171936 137519.78125 293.185394 8157831.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348852 PEPMASS=293.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H24N2O3/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)16(21)18-12-15(19)20/h7-10,17H,2-6,11-12H2,1H3,(H,18,21)(H,19,20) INCHIAUX=PGLZWLROKOAGGS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348852 SCANS=5825 54.026169 20196.779297 54.537491 146825.125 56.777199 26177.224609 57.068089 51578.390625 57.070728 514588.0 58.31044 20671.880859 58.853539 23495.126953 64.787392 23079.644531 74.003502 24826.765625 77.422974 25404.957031 83.789627 25366.130859 85.354607 23459.730469 92.050056 65281.734375 92.550636 43289.65625 94.065651 259908.40625 105.058517 143042.828125 106.065193 79700.78125 120.044487 6383652.0 121.230667 32470.671875 147.104324 34201.617188 187.949326 28782.146484 192.174759 162533.71875 195.076324 1176865.375 204.173645 28897.046875 216.59552 54468.265625 216.61499 63405.011719 217.928467 27138.638672 218.097275 150222.421875 218.110001 526217.5 218.118652 449707.65625 218.153702 66695536.0 218.188522 273903.78125 218.19809 444117.4375 218.210388 175580.734375 218.247086 43688.847656 219.708069 63250.648438 219.727493 47125.917969 242.85849 35381.9375 293.185364 4931690.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348853 PEPMASS=319.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C18H26N2O3/c1-2-3-4-5-6-9-19-17(18(22)23)10-13-12-20-16-8-7-14(21)11-15(13)16/h7-8,11-12,17,19-21H,2-6,9-10H2,1H3,(H,22,23)/t17-/m0/s1 INCHIAUX=MNYJMVAMDHSWII-KRWDZBQOSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348853 SCANS=5826 51.015518 729252.375 51.72554 206720.578125 57.070702 1500131.0 60.04528 1427000.0 60.435909 206111.140625 74.0242 628994.5 77.039642 287111.53125 88.039864 22143482.0 88.044296 242955.53125 92.55011 1522149.125 103.054382 609870.75 106.065437 379201.28125 115.054642 327800.28125 116.143661 2941307.0 116.928223 273890.46875 120.080978 939818.625 126.127289 363370.09375 130.065277 388619.9375 131.049591 841631.25 132.080948 1229568.375 133.052094 966192.75 134.059921 8145260.0 142.65065 262534.34375 146.059814 1242394.625 148.043945 652947.375 148.051071 1701015.125 148.05632 1078433.375 148.075562 244845264.0 148.0952 1327373.75 148.10025 1585306.375 148.113815 387793.59375 158.059967 3530700.25 159.044281 272400.9375 159.067825 1054418.25 160.03891 1185275.875 160.06517 442669.40625 160.075516 22782238.0 162.054779 99425440.0 162.082748 564020.125 172.133011 53455060.0 172.61644 288305.15625 174.148697 610595.5 176.07048 440014.25 186.054749 9663182.0 204.025864 1923919.0 204.065384 296420864.0 204.139572 398493.09375 273.195831 7436660.0 293.639709 277367.28125 319.201202 83329992.0 319.277557 389074.125 END IONS BEGIN IONS TITLE=CCMSLIB00016348854 PEPMASS=341.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C18H26N2O3/c1-2-3-4-5-6-9-19-17(18(22)23)10-13-12-20-16-8-7-14(21)11-15(13)16/h7-8,11-12,17,19-21H,2-6,9-10H2,1H3,(H,22,23)/t17-/m0/s1 INCHIAUX=MNYJMVAMDHSWII-KRWDZBQOSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348854 SCANS=5827 52.31525 1740.724243 60.053902 2022.950928 66.98111 1818.245361 86.096817 7402.196777 92.551109 2979.199219 96.148621 2028.605225 121.072647 2065.659668 128.106918 15916.188477 145.133377 5620.053711 150.125153 22800.943359 153.084885 2783.608643 168.135635 5976.374512 184.20668 3784.470459 194.115112 98308.851562 198.052094 16212.254883 213.106018 7568.026367 214.107315 5743.932129 214.252518 8002.599121 225.106308 3138.939453 226.047318 18388.828125 226.10733 2518.530518 226.180038 21158.791016 240.177658 2464.706055 241.271652 3262.271973 243.241653 4399.972168 282.316193 3638.197754 341.183746 118997.585938 341.243652 19884.210938 341.352203 355080.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348855 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-2-3-4-5-8-11-14-12-9-6-7-10-13(15)16/h14H,2-12H2,1H3,(H,15,16) INCHIAUX=ONCCJYOQCIJJRG-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348855 SCANS=5828 57.07074 176348.203125 57.551849 51504.195312 57.91024 23903.210938 65.125023 22047.511719 69.06694 23497.375 69.070587 417521.78125 70.819382 22553.429688 73.065369 91354.203125 79.054733 71115.289062 80.198868 22419.019531 92.547882 30073.175781 92.553337 68161.257812 96.081062 65958.0625 96.396919 24350.199219 97.065353 190498.984375 114.083389 58012.121094 114.091553 1406689.0 114.097908 16322.039062 114.127762 48154.621094 115.075607 175533.25 115.140533 27424.244141 116.143646 378842.0 128.10672 49564.769531 132.101822 102237.539062 140.219955 26204.761719 159.715271 23035.416016 169.2854 24452.880859 184.205765 126304.695312 194.19075 103369.390625 212.200516 2149857.5 230.109528 33947.160156 230.163162 183403.859375 230.173004 115120.53125 230.21109 22755452.0 230.249146 144536.75 230.258362 163812.796875 230.272415 52750.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016348856 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-2-3-4-5-8-11-14-12-9-6-7-10-13(15)16/h14H,2-12H2,1H3,(H,15,16) INCHIAUX=ONCCJYOQCIJJRG-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348856 SCANS=5829 53.04945 151473.859375 54.41095 131029.984375 55.055439 215831.96875 57.068119 280706.625 57.070751 2868994.25 57.073299 253227.453125 57.5518 732091.875 61.909851 144726.28125 69.07061 5659766.5 71.086357 170457.28125 73.065529 1233577.5 74.876312 140964.4375 76.592323 151977.890625 79.054817 856413.3125 92.549263 313259.375 96.081253 1023670.1875 97.065239 2394299.0 114.091568 21504774.0 114.127922 919217.4375 115.075508 2506047.0 116.143608 6457769.0 128.107056 694299.9375 128.143158 206168.171875 132.101822 1476737.375 166.158646 172012.96875 184.206375 876974.5 184.220657 176298.015625 194.19046 1400195.0 212.200592 34539616.0 228.536758 363365.71875 230.10878 282940.8125 230.15007 918757.75 230.163513 2434373.5 230.173798 2093415.875 230.211166 337127200.0 230.249496 1692439.375 230.258835 2354493.25 230.273056 632910.1875 230.285812 406544.4375 230.299759 290482.125 231.903137 375375.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348857 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-3-4-5-6-8-11-16-12-9-7-10-14(15(19)20)17-13(2)18/h14,16H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=FGXZPSNHFXNOAA-AWEZNQCLSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348857 SCANS=5830 53.273312 144537.609375 56.050411 164027.3125 57.070999 553945.625 60.04517 479687.875 63.341839 145695.015625 67.457153 159198.390625 69.778351 170767.734375 70.024643 141553.453125 70.733459 145846.984375 71.806534 538332.875 72.045013 289810.875 72.784477 145457.84375 82.857971 180930.265625 84.081352 32795894.0 85.065521 1015156.125 86.097 1592908.25 92.55217 893199.3125 98.096901 732587.5 100.114517 173537.1875 102.091614 638280.4375 110.096626 262578.59375 112.075867 245422.140625 113.059837 225478.03125 116.143509 2606432.5 126.091339 6012988.0 128.107361 1057970.125 128.143631 414720.6875 129.102188 1534006.0 129.35759 201133.296875 130.086197 22051250.0 147.112457 199261.921875 154.085922 731199.4375 168.174576 1342476.125 172.096375 3061960.75 182.19014 44330300.0 184.205734 3280532.75 189.122894 397865.96875 199.217194 1200840.75 200.200546 7333135.0 203.074112 191430.578125 209.200851 590210.375 210.184677 1261088.25 227.211365 26408646.0 228.196182 843674.9375 231.258942 180269.0 241.226669 223981.203125 243.242081 1501555.75 245.221924 24866510.0 251.211731 2003006.75 269.220856 882747.0625 284.89743 251257.609375 287.232422 248624480.0 287.284027 1642183.125 287.298981 1481211.75 287.356293 290959.5625 289.596191 248461.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348858 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-3-4-5-6-8-11-16-12-9-7-10-14(15(19)20)17-13(2)18/h14,16H,3-12H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=FGXZPSNHFXNOAA-AWEZNQCLSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348858 SCANS=5831 51.469818 266311.90625 57.071098 489878.9375 58.529449 233837.078125 60.0452 716593.0625 69.07061 395804.59375 71.806587 1276008.0 71.810059 406542.65625 84.08136 51255292.0 85.065247 1673230.125 86.097038 2255088.5 92.548813 740858.3125 92.554703 691977.5 98.097183 726721.25 102.091789 642817.5 106.410316 327492.625 112.075996 654382.1875 113.0606 457033.78125 116.143608 4424156.0 120.315727 260881.8125 126.091393 8588824.0 128.106995 1958451.25 128.143829 709453.25 129.10228 1925844.75 130.086227 32101700.0 149.414886 276860.3125 154.086258 1152449.375 168.174316 2633736.0 172.096558 5736329.0 182.177902 1325861.125 182.190155 67009544.0 182.223602 399283.96875 184.205856 5147087.5 199.21727 1963554.875 200.200607 10681918.0 204.099823 420089.1875 209.200821 1220272.375 210.184799 2079823.75 227.211441 44471340.0 228.194855 1288984.0 243.242111 2514140.25 245.222015 39436520.0 251.211792 3506631.0 269.221893 2465251.25 284.887085 408510.65625 287.165344 3178959.75 287.232483 509735872.0 287.284271 2674683.75 287.299194 2957064.25 287.318451 1501859.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348859 PEPMASS=234.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C16H27N/c1-3-4-5-6-10-13-17-15(2)14-16-11-8-7-9-12-16/h7-9,11-12,15,17H,3-6,10,13-14H2,1-2H3 INCHIAUX=IJIDPCZOVSGTQJ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348859 SCANS=5832 51.753151 28180.900391 57.070721 190246.296875 58.554459 72461.84375 59.430229 24821.582031 61.8918 26992.417969 74.862587 26843.083984 80.89312 30244.482422 91.04306 81671.085938 91.054749 15104380.0 91.066353 73469.945312 92.551643 83655.71875 105.070267 203507.828125 116.143593 2860891.75 119.067917 87363.9375 119.085693 10321863.0 142.159164 351529.625 191.297577 27471.6875 234.158524 77600.195312 234.17247 230992.453125 234.182343 169675.296875 234.221329 31713924.0 234.260361 200357.0 234.269882 238228.171875 234.283859 70351.328125 234.297668 49360.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016348860 PEPMASS=234.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C16H27N/c1-3-4-5-6-10-13-17-15(2)14-16-11-8-7-9-12-16/h7-9,11-12,15,17H,3-6,10,13-14H2,1-2H3 INCHIAUX=IJIDPCZOVSGTQJ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348860 SCANS=5833 51.57777 1722.925293 57.070679 7353.715332 57.612209 2030.19812 81.842682 1921.027832 83.555733 1833.815552 91.054741 627643.0 92.55294 3492.638672 93.392342 2184.699463 95.086189 2754.358154 98.314308 1839.160889 98.421028 2172.351074 105.070259 14954.879883 107.509827 2109.842285 116.135231 4457.125 116.143623 110960.0 116.150208 2801.880615 117.069771 2560.896729 118.065598 2790.309814 119.085693 405936.40625 120.080978 7688.041504 132.080887 7217.679199 134.096313 27390.166016 142.158981 16640.136719 153.43541 2355.408691 176.665665 2650.0625 201.928162 2224.240723 210.33934 2808.926514 216.17453 42722.828125 232.198715 2441.353271 234.156952 3700.276367 234.183899 33757.683594 234.221298 1194618.5 234.27005 8907.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016348861 PEPMASS=339.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H30N4O3/c1-3-4-5-6-7-9-18-10-8-16(22)20-15(17(23)24)11-14-12-19-13-21(14)2/h12-13,15,18H,3-11H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1 INCHIAUX=LAAXCXGXJKRIJF-HNNXBMFYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348861 SCANS=5834 53.025021 215263.890625 58.065769 179014.71875 58.352581 165494.265625 61.98978 162356.46875 68.050461 243996.359375 83.060913 529748.9375 84.808144 343709.96875 92.550323 424130.90625 95.061287 608290.5 95.808128 188045.109375 96.068413 2299429.75 97.076431 688722.6875 107.060547 279450.34375 109.076286 34646592.0 124.086998 4014895.25 125.070717 393952.09375 126.093407 287864.5 126.102692 6461023.0 128.143417 15755740.0 128.153076 419200.8125 135.055466 366928.46875 142.158752 1711529.0 149.530716 195942.640625 150.102493 3959315.0 151.086502 528889.125 152.081711 516874.4375 153.065659 10925764.0 156.174469 715287.625 166.097336 2960134.75 168.112946 26879348.0 170.092178 33672820.0 180.112991 7209345.0 187.179825 1048605.625 188.164108 2335152.5 190.145706 180606.125 194.092346 11778663.0 197.609299 202160.0 202.180542 405567.0 206.092056 660072.0625 212.061478 584285.8125 212.102692 121249512.0 224.102661 43305216.0 260.446014 199629.046875 277.23822 742306.8125 295.249756 1346422.25 339.154144 934751.3125 339.238556 171965552.0 339.303955 1088208.875 339.323792 1305651.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348862 PEPMASS=393.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C21H32N2O5/c1-3-4-5-6-10-13-22-17(15-19(24)25)20(26)23-18(21(27)28-2)14-16-11-8-7-9-12-16/h7-9,11-12,17-18,22H,3-6,10,13-15H2,1-2H3,(H,23,26)(H,24,25) INCHIAUX=QOOTUFFDTDMTEV-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348862 SCANS=5835 56.05061 168913.140625 57.070728 4943640.5 57.07338 116164.25 66.159927 131334.859375 70.029457 264060.96875 70.066223 180537.5 84.044983 2160597.75 88.039864 3411994.25 91.049667 282480.75 91.054718 2172739.75 92.550774 1233949.625 99.117302 2044804.5 102.04847 414861.625 102.055313 10878921.0 102.060837 127419.421875 102.062508 207044.546875 112.053528 133157.71875 116.143547 651401.9375 120.08091 17591062.0 120.08773 182060.96875 121.064934 739912.6875 126.1278 4397130.0 130.064972 296294.125 131.048889 795752.0 132.080795 288114.78125 142.158936 8056744.0 144.138428 752890.5625 148.075348 304350.625 150.908203 163252.140625 154.122543 613303.375 163.075256 1209186.125 168.138016 5900356.0 175.086258 579346.1875 178.086472 455519.84375 180.101669 30745092.0 186.084717 264406.59375 186.113861 1323946.25 186.121887 1023295.875 186.148666 206560144.0 186.17627 1021478.875 186.183868 1266989.125 186.192703 462611.53125 186.222336 221750.859375 189.101822 638543.125 190.086304 365024.5625 192.101593 944624.375 200.070709 1227198.625 218.081726 310201.375 235.107239 194451.796875 245.200729 3108476.5 249.123138 1050694.75 260.091827 651469.375 273.195709 31835872.0 287.21167 1280125.25 301.191498 372399.0 305.222321 324428.15625 315.207336 545269.9375 333.216644 45509992.0 343.556152 171920.359375 347.233093 573803.5625 375.227325 2730385.25 387.009979 188686.75 393.23764 63962868.0 393.343628 359307.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016348863 PEPMASS=393.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C21H32N2O5/c1-3-4-5-6-10-13-22-17(15-19(24)25)20(26)23-18(21(27)28-2)14-16-11-8-7-9-12-16/h7-9,11-12,17-18,22H,3-6,10,13-15H2,1-2H3,(H,23,26)(H,24,25) INCHIAUX=QOOTUFFDTDMTEV-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348863 SCANS=5836 53.94648 128546.882812 55.696369 168969.390625 57.068211 365432.03125 57.07074 4554851.5 61.30368 156314.90625 63.846722 129235.023438 70.029587 234086.421875 81.714867 160125.71875 84.044922 1869662.125 85.962212 146591.515625 88.039833 3018597.0 91.054649 1819278.875 92.55162 573598.5625 92.93985 147108.5625 99.117142 1846468.625 102.048477 221811.109375 102.055313 10095237.0 107.588516 185648.609375 116.143761 459770.40625 120.080887 16987926.0 120.473152 184769.4375 121.064796 643184.6875 126.127769 3775039.5 130.06514 293308.90625 131.048553 389659.5625 132.080566 237819.546875 142.15892 7526340.5 144.138611 525650.1875 148.076004 292941.5625 154.122452 600176.3125 163.075424 1271083.25 168.138046 4927091.0 175.085587 785952.125 178.086014 296657.03125 180.101685 28218042.0 186.084473 308155.0 186.113937 1278877.0 186.121704 1139553.625 186.148651 197513488.0 186.183167 1158653.0 186.202576 246176.46875 189.101868 591817.4375 190.085449 260255.1875 192.101242 845119.6875 200.070297 1112435.0 217.097992 298013.5625 218.081436 479636.625 219.157257 565906.75 220.161163 273137.0 245.200943 2910792.5 249.123917 918060.25 260.090942 394995.46875 273.195679 30986734.0 287.211487 767411.3125 301.191101 200348.703125 305.222015 276011.53125 315.205048 502522.125 318.268219 368266.78125 333.216644 42910676.0 347.232605 530510.0 363.392914 183950.15625 375.227234 2082718.375 393.237701 56689700.0 393.289307 1332232.25 393.32016 284707.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016348864 PEPMASS=325.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-2-3-4-5-6-8-17-9-7-15(21)20-14(16(22)23)10-13-11-18-12-19-13/h11-12,14,17H,2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=RZQOPGFIYQJALS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348864 SCANS=5837 54.67421 109194.757812 55.019119 157071.1875 59.37849 102465.890625 82.053436 298912.0 83.060867 240833.1875 87.890373 121637.8125 92.169632 123890.632812 92.55304 877058.625 93.045464 403270.3125 95.06073 1342579.375 110.05584 389467.4375 110.071533 59074496.0 110.087196 445815.71875 112.08696 364926.8125 116.143593 478357.5 117.545753 115263.375 120.532883 126671.484375 128.143372 13212428.0 128.153473 283756.1875 129.728165 122145.234375 134.071457 297856.28125 136.086426 320738.28125 138.065918 914582.1875 139.050095 167824.046875 146.071335 264974.65625 152.08168 37307164.0 152.535873 125173.148438 156.076599 45505544.0 164.081726 7074366.5 180.076477 14750714.0 182.092651 186548.375 188.164261 35146796.0 192.076324 1888902.125 198.087067 49422232.0 210.087036 21483886.0 249.971283 124104.546875 279.216309 218795.078125 293.35318 132946.265625 307.210785 237982.9375 319.85083 138575.3125 325.222809 48676752.0 325.303375 399183.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016348865 PEPMASS=347.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H28N4O3/c1-2-3-4-5-6-8-17-9-7-15(21)20-14(16(22)23)10-13-11-18-12-19-13/h11-12,14,17H,2-10H2,1H3,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=RZQOPGFIYQJALS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348865 SCANS=5838 52.599129 3762.971924 54.22414 3578.905029 56.811649 3924.623291 62.675789 4199.682617 66.792358 4149.618164 68.960938 4304.022949 78.496178 4240.924316 83.010818 26832.537109 86.799561 7419.05957 92.549133 7388.527344 92.554878 10192.908203 95.010773 33904.105469 110.071503 40579.1875 128.143295 7540.863281 132.053162 116451.351562 133.037186 87139.664062 134.069122 11928.117188 158.068481 8817.311523 160.047943 800321.0625 161.031281 5488.506348 174.062881 10965.53125 174.464371 4670.180664 178.026031 18160.453125 178.032516 11792.024414 178.058472 2584784.75 178.084457 16303.394531 178.090591 20441.533203 192.135727 40748.242188 202.058517 18580.324219 204.074066 10329.466797 210.146149 1550533.125 214.059189 7018.593262 220.068909 385982.71875 232.068909 1265566.625 285.204681 46199.847656 301.200287 30705.275391 303.215332 18807.226562 329.194885 32624.253906 347.116547 23088.849609 347.133545 15177.448242 347.204529 3930464.25 347.274384 18551.080078 347.293518 31995.054688 347.342194 7529.377441 350.949615 6316.01709 369.896942 5918.909668 END IONS BEGIN IONS TITLE=CCMSLIB00016348866 PEPMASS=274.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C13H27N3O3/c1-2-3-4-5-6-9-15-11(12(17)18)8-7-10-16-13(14)19/h11,15H,2-10H2,1H3,(H,17,18)(H3,14,16,19)/t11-/m0/s1 INCHIAUX=AWRJNOPMAACCEN-NSHDSACASA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348866 SCANS=5839 57.07056 28999.244141 62.62722 5369.01416 64.295418 8654.760742 70.06588 509946.375 70.06945 13046.611328 78.941406 4893.895996 84.081146 7189.049316 86.060478 5798.171875 92.548553 6977.920898 92.553673 13965.657227 98.06041 25991.193359 111.984627 6078.851074 113.071198 491720.0 113.077293 7948.453125 113.079338 13315.637695 114.055191 67672.296875 115.086563 23154.101562 116.070877 83478.039062 116.143547 214086.375 127.08667 42971.328125 141.065979 8493.057617 152.867569 6487.103027 159.076294 83666.164062 159.720367 5858.767578 168.174454 348174.28125 168.188889 13901.988281 185.201401 5526.193848 195.185913 13428.167969 211.180267 1623537.125 213.174088 7724.506836 213.195816 555162.4375 214.163879 12038.630859 214.179855 717646.3125 228.193085 11799.726562 231.187546 5042.37207 231.20639 304438.28125 245.678009 6059.002441 256.134216 9222.727539 257.11441 9358.307617 257.129395 35912.800781 257.185577 4912967.0 257.229248 16628.173828 257.24231 32865.746094 274.212158 1962785.5 274.274628 31866.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016348867 PEPMASS=296.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C13H27N3O3/c1-2-3-4-5-6-9-15-11(12(17)18)8-7-10-16-13(14)19/h11,15H,2-10H2,1H3,(H,17,18)(H3,14,16,19)/t11-/m0/s1 INCHIAUX=AWRJNOPMAACCEN-NSHDSACASA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348867 SCANS=5840 56.410961 3192.746826 74.047348 6430.827637 92.047462 33540.171875 92.554039 8320.513672 120.042542 8345.415039 121.083931 4782.497559 134.581711 3695.218018 137.068207 6776.960938 138.041245 8419.669922 138.052414 621556.3125 140.439972 3727.546387 151.048294 9768.006836 151.07515 4302.929688 152.972305 3359.423096 153.063293 1017601.75 153.089005 5741.168457 164.031555 20690.3125 180.101105 4049.737061 181.058167 171587.921875 199.29567 3657.773193 207.18338 30261.640625 209.198441 35534.34375 221.162994 3925.167236 235.177719 113611.554688 236.108795 4811.795898 236.161606 75069.226562 250.189117 49651.226562 251.172928 23114.091797 252.204147 18976.818359 253.188263 302448.46875 278.183411 148484.234375 279.167542 587672.375 296.124451 23319.505859 296.140228 17713.423828 296.19397 3574168.5 296.263824 19601.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016348868 PEPMASS=282.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-17(2)12-16(20)13-8-9-14(18)15(19)11-13/h8-9,11,16,18-20H,3-7,10,12H2,1-2H3 INCHIAUX=ZXNUKSYYTUSEPG-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348868 SCANS=5841 57.068359 46619.492188 57.07077 393645.03125 58.065929 40550.1875 58.44698 40362.871094 66.04744 154086.015625 69.401657 43355.566406 70.550438 39767.472656 91.054878 40231.027344 92.551338 213675.921875 107.049469 165517.546875 119.049522 71642.085938 120.081177 86615.007812 123.044456 51268.082031 128.143661 237813.484375 130.159058 94923.414062 135.043961 401838.21875 137.059555 3755309.25 137.074997 54546.109375 140.143265 214167.71875 142.158722 112978.351562 148.075272 190358.921875 149.059341 50838.71875 151.06311 145570.5625 151.075302 340579.5 165.07811 470981.4375 166.086075 6482549.5 180.101654 4412893.0 180.98175 38969.011719 182.07547 46443.054688 183.07843 72741.328125 246.183441 43500.464844 264.08725 80428.070312 264.120514 173969.453125 264.137024 523666.3125 264.148865 453080.53125 264.195404 67992288.0 264.242493 319409.78125 264.254242 506388.34375 264.270538 143148.734375 264.319885 54285.511719 282.205811 8882265.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348869 PEPMASS=282.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-17(2)12-16(20)13-8-9-14(18)15(19)11-13/h8-9,11,16,18-20H,3-7,10,12H2,1-2H3 INCHIAUX=ZXNUKSYYTUSEPG-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348869 SCANS=5842 57.070721 449468.9375 58.065929 72561.351562 66.047401 230871.40625 66.050652 110981.8125 74.87188 50586.925781 82.139954 50131.753906 91.054939 158487.8125 92.553833 247353.875 107.04966 273970.0625 116.143372 54287.007812 119.049133 172962.390625 120.081169 100032.59375 121.06543 56214.589844 123.044724 252541.40625 128.143631 386542.21875 130.159058 192294.71875 135.043716 624315.5625 137.059586 6512391.5 140.143051 464056.3125 142.159164 69075.796875 148.047119 61337.257812 148.07518 326987.4375 149.06015 78711.453125 151.062698 201784.3125 151.075089 1152823.75 163.075592 82759.539062 165.054077 64630.847656 165.078415 591726.4375 166.057358 215506.46875 166.086105 11252628.0 167.060318 105624.453125 180.101685 7407252.5 234.18483 121284.125 235.1884 82696.914062 236.190826 650173.625 264.104279 135579.421875 264.11972 284444.5 264.137299 860942.5 264.148987 770350.9375 264.195496 113543840.0 264.242584 522280.34375 264.254395 787158.125 264.27066 250557.234375 264.28775 120872.195312 282.205994 13488194.0 284.191406 64332.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016348870 PEPMASS=282.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C16H27NO3/c1-3-4-5-6-7-10-17(2)12-16(20)13-8-9-14(18)15(19)11-13/h8-9,11,16,18-20H,3-7,10,12H2,1-2H3 INCHIAUX=ZXNUKSYYTUSEPG-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348870 SCANS=5843 57.07021 161528.40625 57.639011 36351.03125 58.065552 36195.621094 63.79744 31398.738281 66.047081 81015.015625 66.050171 64408.375 74.033012 32270.021484 85.971916 35699.175781 91.054367 46418.617188 92.551277 217626.4375 95.8339 34009.203125 107.048607 128020.601562 117.232483 37036.164062 119.048767 55983.527344 120.080589 71374.40625 123.044144 45375.652344 128.142685 134469.75 130.158844 87263.8125 131.002975 35433.871094 135.043701 278232.71875 137.059586 2779813.5 137.069778 92898.546875 140.142548 156769.25 148.075089 70251.023438 151.062698 65503.027344 151.074356 160504.046875 163.074112 37284.492188 165.078323 320766.65625 166.086166 4911823.5 166.099655 94274.984375 180.085541 95385.578125 180.101639 3100963.25 180.11824 79089.984375 182.076492 61034.769531 204.556427 41429.238281 213.650375 48536.390625 264.119934 99566.476562 264.137238 317421.46875 264.148621 275744.90625 264.195465 47153616.0 264.242188 226099.40625 264.254211 384223.6875 282.205933 5867289.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348871 PEPMASS=261.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-2-3-4-5-6-9-15-12(13(17)18)8-7-11(16)10-14/h11-12,15-16H,2-10,14H2,1H3,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=UCZJKFLFESSJQK-KIYNQFGBSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348871 SCANS=5844 55.055119 75363.625 56.000259 11324.915039 56.050308 67789.132812 57.068401 11448.633789 57.0709 32052.480469 65.126923 11870.087891 65.303467 19347.195312 74.024467 79557.046875 82.065727 1193388.25 83.049797 20068.923828 84.076317 18740.257812 84.081383 336365.46875 88.03994 27037.917969 92.395767 12675.530273 92.548027 24376.576172 92.553833 28793.835938 100.07608 991221.25 100.0811 20540.966797 101.059883 22287.886719 114.127777 13672.791992 116.135307 21594.671875 116.1436 549583.0 116.877388 13317.711914 128.070633 4748003.0 128.090256 40258.703125 128.143387 76778.476562 137.837616 13092.922852 142.086517 30742.441406 146.068985 18405.550781 146.081039 790183.5625 146.092972 19668.355469 154.158905 215862.53125 168.175034 19475.189453 172.133148 81932.359375 180.174469 84603.421875 182.190689 181086.515625 194.95813 14235.040039 197.201035 238811.96875 198.184998 726478.625 200.201401 30050.675781 215.211975 110870.765625 216.195541 237632.03125 225.195175 93783.078125 226.157394 34944.160156 226.17984 1067548.375 226.202835 17913.460938 243.206375 1358948.625 244.190613 424748.09375 261.216888 9849392.0 261.274475 75107.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016348872 PEPMASS=283.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-2-3-4-5-6-9-15-12(13(17)18)8-7-11(16)10-14/h11-12,15-16H,2-10,14H2,1H3,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=UCZJKFLFESSJQK-KIYNQFGBSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348872 SCANS=5845 50.685299 3040.743652 50.74102 3064.206787 53.67968 3345.005615 56.77158 2817.478271 67.316513 3386.852539 67.80423 3195.113525 71.98172 10727.839844 72.62394 3219.026855 85.017906 22482.294922 90.97612 44864.765625 92.548866 4114.78125 92.553642 6220.807129 99.458054 3373.463135 109.82933 3175.777588 121.144707 3794.846924 122.057243 4341.666504 142.157883 13742.041992 150.052505 160464.890625 154.05658 3700.501709 158.962799 15307.146484 166.070908 5639.588867 168.063019 61351.527344 207.956436 18254.605469 218.199554 4044.990723 219.182358 6952.14502 220.991394 4113.396484 237.192841 25794.472656 239.207932 6240.807129 247.177612 18455.654297 248.161407 29033.673828 265.12851 4390.23584 265.188171 1037250.875 265.245667 7215.678223 266.17215 31054.798828 283.19873 1876910.125 283.262756 10229.069336 END IONS BEGIN IONS TITLE=CCMSLIB00016348873 PEPMASS=261.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-2-3-4-5-6-9-15-10-11(16)7-8-12(14)13(17)18/h11-12,15-16H,2-10,14H2,1H3,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=KRSCALTWIXVESE-KIYNQFGBSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348873 SCANS=5846 55.055119 75363.625 56.000259 11324.915039 56.050308 67789.132812 57.068401 11448.633789 57.0709 32052.480469 65.126923 11870.087891 65.303467 19347.195312 74.024467 79557.046875 82.065727 1193388.25 83.049797 20068.923828 84.076317 18740.257812 84.081383 336365.46875 88.03994 27037.917969 92.395767 12675.530273 92.548027 24376.576172 92.553833 28793.835938 100.07608 991221.25 100.0811 20540.966797 101.059883 22287.886719 114.127777 13672.791992 116.135307 21594.671875 116.1436 549583.0 116.877388 13317.711914 128.070633 4748003.0 128.090256 40258.703125 128.143387 76778.476562 137.837616 13092.922852 142.086517 30742.441406 146.068985 18405.550781 146.081039 790183.5625 146.092972 19668.355469 154.158905 215862.53125 168.175034 19475.189453 172.133148 81932.359375 180.174469 84603.421875 182.190689 181086.515625 194.95813 14235.040039 197.201035 238811.96875 198.184998 726478.625 200.201401 30050.675781 215.211975 110870.765625 216.195541 237632.03125 225.195175 93783.078125 226.157394 34944.160156 226.17984 1067548.375 226.202835 17913.460938 243.206375 1358948.625 244.190613 424748.09375 261.216888 9849392.0 261.274475 75107.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016348874 PEPMASS=283.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N2O3/c1-2-3-4-5-6-9-15-10-11(16)7-8-12(14)13(17)18/h11-12,15-16H,2-10,14H2,1H3,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=KRSCALTWIXVESE-KIYNQFGBSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348874 SCANS=5847 50.685299 3040.743652 50.74102 3064.206787 53.67968 3345.005615 56.77158 2817.478271 67.316513 3386.852539 67.80423 3195.113525 71.98172 10727.839844 72.62394 3219.026855 85.017906 22482.294922 90.97612 44864.765625 92.548866 4114.78125 92.553642 6220.807129 99.458054 3373.463135 109.82933 3175.777588 121.144707 3794.846924 122.057243 4341.666504 142.157883 13742.041992 150.052505 160464.890625 154.05658 3700.501709 158.962799 15307.146484 166.070908 5639.588867 168.063019 61351.527344 207.956436 18254.605469 218.199554 4044.990723 219.182358 6952.14502 220.991394 4113.396484 237.192841 25794.472656 239.207932 6240.807129 247.177612 18455.654297 248.161407 29033.673828 265.12851 4390.23584 265.188171 1037250.875 265.245667 7215.678223 266.17215 31054.798828 283.19873 1876910.125 283.262756 10229.069336 END IONS BEGIN IONS TITLE=CCMSLIB00016348875 PEPMASS=243.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C14H30N2O/c1-3-4-5-6-8-11-15-12-9-7-10-13-16-14(2)17/h15H,3-13H2,1-2H3,(H,16,17) INCHIAUX=WTLARGJXGZERDF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348875 SCANS=5848 50.038582 230044.75 55.684299 259771.453125 56.145988 265849.75 57.070889 465776.5 58.58036 273934.65625 60.04525 609767.75 60.809669 553814.75 69.07058 855634.6875 71.115051 288480.71875 72.041328 428011.65625 72.045052 3875304.25 74.253357 293012.21875 75.182907 336262.28125 86.096947 17084376.0 92.55294 1535717.25 116.143417 2486752.5 128.106979 31187680.0 128.114716 399914.21875 128.143524 692634.5625 133.754288 396615.5 145.133545 1593504.125 182.190201 678386.6875 184.20575 42272976.0 194.096237 357085.46875 201.2323 579712.0625 243.19017 2584476.0 243.242691 359406656.0 243.294312 2241400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348876 PEPMASS=243.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C14H30N2O/c1-3-4-5-6-8-11-15-12-9-7-10-13-16-14(2)17/h15H,3-13H2,1-2H3,(H,16,17) INCHIAUX=WTLARGJXGZERDF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348876 SCANS=5849 57.070862 296067.6875 59.456718 154499.75 60.0452 591368.125 60.809731 390145.84375 64.455681 210196.4375 69.070663 544588.0625 70.167633 196942.84375 72.045143 2812585.5 86.097008 11925000.0 92.554466 527292.9375 102.711403 177490.578125 112.190666 176076.265625 116.1436 1493576.875 128.10704 20261548.0 128.143951 458386.53125 141.998367 197335.84375 145.133286 1068137.0 168.174576 198083.46875 182.19014 451855.6875 184.205826 29336280.0 201.231812 662707.5 226.216019 261108.078125 243.146896 306273.3125 243.190216 1551828.875 243.242813 230903776.0 243.294449 1231765.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348877 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-13-11(12(15)16)9-17-10(2)14/h11,13H,3-9H2,1-2H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CEZXBKYWDQYGNG-NSHDSACASA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348877 SCANS=5850 56.05035 3101282.25 57.068089 178525.46875 57.07074 1895032.0 57.07333 50148.984375 60.04517 408397.34375 60.471588 80352.84375 61.541328 123564.507812 65.313438 86929.8125 70.02935 139783.578125 70.062172 148868.734375 70.065857 3560757.0 74.060547 293828.4375 84.044937 596410.25 85.101852 210713.765625 88.039833 5595425.0 92.552948 144354.828125 94.84095 95651.921875 97.101677 133536.140625 102.055267 1379799.5 103.03907 282151.6875 106.05024 597584.0625 112.111816 96005.1875 114.127899 435410.03125 116.070747 306749.6875 116.143791 554523.625 130.050049 158889.421875 131.033844 8212351.0 132.509109 86266.125 140.143234 7180129.0 148.060364 272419.03125 158.153839 9603782.0 168.137955 1161690.5 186.114304 592842.75 186.12175 663574.375 186.148651 101284688.0 186.176407 435555.875 186.183609 672195.5 196.735474 94648.398438 200.16423 8849889.0 204.15921 16080192.0 228.159561 559985.9375 228.194748 151136.125 246.118103 332353.1875 246.169632 48902748.0 246.223328 254758.140625 246.251663 1289662.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348878 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-13-11(12(15)16)9-17-10(2)14/h11,13H,3-9H2,1-2H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CEZXBKYWDQYGNG-NSHDSACASA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348878 SCANS=5851 55.05518 89548.664062 56.05035 2687730.75 57.068138 107176.289062 57.070721 1706066.0 58.06601 140125.234375 60.045151 208263.09375 66.979118 86474.875 70.029617 90182.101562 70.062172 150304.0 70.065857 2969802.75 73.862289 72519.429688 74.060753 125409.601562 75.692291 89744.359375 84.044807 471550.6875 85.101448 150221.71875 88.039818 4520792.5 88.045273 203885.453125 89.506569 83862.632812 92.548332 200259.765625 92.553757 232789.5625 97.101486 160567.34375 102.055397 899808.125 103.039223 138850.71875 106.050377 506478.1875 114.127777 298610.09375 116.070396 180197.296875 116.143349 338641.125 131.023682 110412.632812 131.033829 5877903.5 131.043854 188022.09375 140.143204 5270138.0 140.154327 178297.09375 149.062317 98413.648438 158.153793 7146517.5 158.164047 145427.203125 158.823608 90785.945312 168.137924 876837.75 174.427475 98896.734375 186.083923 120986.5 186.113876 450018.4375 186.12204 399819.46875 186.148636 68556408.0 186.18335 417590.53125 186.192703 143851.5 189.784225 113469.382812 200.164322 5721425.5 204.143814 146663.03125 204.159164 10620759.0 213.31723 98350.351562 228.158798 437880.6875 246.169632 29426392.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348879 PEPMASS=268.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-13-11(12(15)16)9-17-10(2)14/h11,13H,3-9H2,1-2H3,(H,15,16)/t11-/m0/s1 INCHIAUX=CEZXBKYWDQYGNG-NSHDSACASA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348879 SCANS=5852 52.983311 1864.342407 57.0704 4719.335449 62.5345 2464.490234 81.229637 2169.37915 83.010963 20162.552734 92.549393 8696.5 99.091339 3047.733887 102.901062 1951.769165 109.076317 4271.270508 110.071022 2752.551758 114.842796 2138.683838 117.069809 3380.19873 119.04924 2181.882568 128.142349 6310.580566 134.096069 4617.380371 137.058929 5854.442871 142.158981 64185.285156 143.154572 2463.171387 151.074509 7816.711426 152.078918 13851.098633 152.140762 3753.790771 153.080597 12935.896484 153.137985 3710.921631 166.085648 9927.49707 170.190002 13846.615234 180.10173 7998.562988 180.134918 4737.569824 182.151001 7651.854004 184.205627 3309.647461 185.399063 2682.90625 186.148804 6869.78125 204.674377 4281.330566 208.130554 113604.171875 212.102051 5562.607422 214.251968 3301.350342 220.130417 108622.65625 220.152252 4174.510742 224.210999 2627.947021 225.679031 9985.251953 226.180328 3171.934814 238.139984 2851.650635 250.087311 5778.474609 250.141006 960241.5625 250.178635 121755.914062 267.726044 10141.408203 267.790894 2535.774902 268.10965 3017.72876 268.151672 169261.703125 268.190247 20530.851562 268.216827 11357.97168 268.239227 6825.647461 268.274048 11001.611328 284.100342 2143.323242 END IONS BEGIN IONS TITLE=CCMSLIB00016348880 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C15H25NO/c1-2-3-4-5-9-12-16-13-15(17)14-10-7-6-8-11-14/h6-8,10-11,15-17H,2-5,9,12-13H2,1H3 INCHIAUX=ZKIGXVMHDOIIKK-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348880 SCANS=5853 54.5466 1939970.875 57.07074 9601357.0 57.07288 245148.96875 58.153938 426822.03125 61.730301 419284.875 83.642067 393750.96875 84.082047 406307.53125 90.845863 417303.21875 91.054703 1063718.0 92.550583 1194960.875 93.070503 984962.625 103.054581 3572388.5 105.070137 20640792.0 117.070107 1396795.125 118.447639 452933.375 119.07341 713800.0625 120.080887 150047152.0 120.721603 483939.0 134.096329 90038864.0 134.958817 510850.59375 138.299271 501290.0 150.062805 450109.375 151.866104 392605.25 173.078522 431014.28125 216.637512 960259.625 216.656174 791141.875 218.108505 729996.375 218.146271 5568682.5 218.155151 4988472.5 218.190079 849683200.0 218.224289 3767207.5 218.234573 6079786.0 218.246689 2022477.875 218.259476 950028.5 219.761719 1099639.25 236.2005 100208680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348881 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C15H25NO/c1-2-3-4-5-9-12-16-13-15(17)14-10-7-6-8-11-14/h6-8,10-11,15-17H,2-5,9,12-13H2,1H3 INCHIAUX=ZKIGXVMHDOIIKK-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348881 SCANS=5854 53.571529 9836.699219 54.54665 62167.667969 57.0681 28728.5 57.07074 306989.5625 57.073589 12348.231445 65.720123 13476.701172 69.480118 13405.320312 69.603142 13413.991211 70.063011 12950.791016 70.066597 14304.691406 71.08606 15834.243164 91.054909 31478.306641 92.548897 31954.248047 92.554733 23715.724609 93.069977 29476.572266 103.05442 82633.242188 105.070183 676573.5 117.070107 47395.234375 119.073181 15773.908203 119.968567 11953.874023 120.063187 21527.572266 120.080902 3980695.0 134.096344 2487462.25 154.450058 13894.55957 169.850632 12515.274414 197.373093 13161.277344 218.13324 57166.890625 218.146179 193156.421875 218.154999 156782.734375 218.190109 27795804.0 218.224304 146322.9375 218.234283 179263.359375 218.246964 73242.226562 219.707214 12068.513672 236.200546 4543207.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348882 PEPMASS=240.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C9H22NO4P/c1-2-3-4-5-6-7-10-8-9-14-15(11,12)13/h10H,2-9H2,1H3,(H2,11,12,13) INCHIAUX=YNYVAFVYFBWRGV-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348882 SCANS=5855 57.070648 68094.617188 58.065941 36633.40625 60.54261 11201.666992 63.302559 9958.817383 70.476547 10279.979492 89.915947 10878.882812 90.840668 11957.201172 91.102562 10141.476562 92.549881 23275.765625 92.554497 16041.767578 97.907097 11771.794922 142.135788 61799.832031 142.158997 12061519.0 142.182343 76559.523438 211.708664 14128.151367 240.135559 1550962.125 257.088501 14187.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016348883 PEPMASS=262.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C9H22NO4P/c1-2-3-4-5-6-7-10-8-9-14-15(11,12)13/h10H,2-9H2,1H3,(H2,11,12,13) INCHIAUX=YNYVAFVYFBWRGV-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348883 SCANS=5856 57.070789 27009.333984 58.06591 9192.563477 59.426659 9071.916016 62.955742 10240.024414 63.534309 9634.296875 71.982727 10597.859375 85.018692 23490.882812 90.867989 11889.629883 90.977158 46452.667969 92.551361 19577.111328 100.075623 11901.4375 101.078987 12018.249023 110.806221 12635.678711 120.96624 4721013.5 120.989594 16528.03125 138.976608 100057.851562 142.158951 4799424.0 158.963943 16451.625 164.141052 48312.367188 227.182907 41806.117188 240.566681 10311.433594 245.194366 14416.290039 248.199112 11542.382812 251.654312 12270.711914 262.117523 637208.4375 262.21994 73098.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016348884 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22NO6P/c1-2-3-4-5-6-7-11-9(10(12)13)8-17-18(14,15)16/h9,11H,2-8H2,1H3,(H,12,13)(H2,14,15,16)/t9-/m0/s1 INCHIAUX=LRPCOBOVBAPXPR-VIFPVBQESA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:2154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348884 SCANS=5857 56.050339 3660447.0 57.068119 112055.9375 57.070702 1494918.375 57.073261 128490.546875 58.065769 126101.0 70.029572 147527.609375 70.065857 3799962.0 74.060562 161852.53125 81.374931 59022.988281 84.044899 523962.65625 85.1017 166297.75 85.606377 69843.90625 88.039818 3999246.0 88.044579 67244.039062 92.548653 124651.148438 92.55471 132421.625 97.101509 132792.34375 98.097168 91887.117188 99.206841 72533.40625 99.288368 65954.929688 102.049217 119300.835938 102.05529 1280493.375 114.127907 289379.46875 116.673286 68794.890625 139.332504 69873.117188 140.143219 6617180.5 168.138077 1234086.625 184.936157 75650.921875 186.07605 96659.351562 186.083908 117069.515625 186.113907 873196.8125 186.121719 704164.9375 186.148666 134626496.0 186.176132 766441.625 186.183426 841665.6875 186.193405 347550.78125 186.212189 140206.390625 238.1203 530327.375 253.385834 75564.671875 284.125275 10517315.0 309.191406 76659.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016348885 PEPMASS=306.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22NO6P/c1-2-3-4-5-6-7-11-9(10(12)13)8-17-18(14,15)16/h9,11H,2-8H2,1H3,(H,12,13)(H2,14,15,16)/t9-/m0/s1 INCHIAUX=LRPCOBOVBAPXPR-VIFPVBQESA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:2202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348885 SCANS=5858 51.020729 2092.824219 57.07082 4486.219238 57.112591 2152.98584 67.456947 2269.135498 69.437958 2164.396729 81.162529 1976.158813 88.039673 3503.663818 92.552719 17507.029297 116.956017 2077.28418 117.070168 5045.185547 118.073067 2922.630127 120.966232 655256.3125 134.096558 2617.139648 138.976547 22934.972656 140.143204 4690.797852 142.158966 28760.716797 142.180252 2250.508545 151.075424 4086.694092 152.140747 16011.676758 161.992371 8759.40918 164.140961 44461.683594 180.13562 10828.762695 182.15152 32817.304688 186.148544 50721.566406 208.130539 837703.125 208.170883 5911.367188 226.140793 5464.239746 306.106995 62330.960938 306.27829 7697.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016348886 PEPMASS=298.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C11H24NO6P/c1-3-4-5-6-7-8-12-10(11(13)14)9(2)18-19(15,16)17/h9-10,12H,3-8H2,1-2H3,(H,13,14)(H2,15,16,17)/t9-,10+/m1/s1 INCHIAUX=HSXWNHYYHAAUJM-ZJUUUORDSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348886 SCANS=5859 50.04023 185717.21875 50.042301 55656.648438 56.050339 763863.125 57.068359 50173.449219 57.070721 1499239.5 58.065849 105383.132812 70.065819 276239.96875 72.081429 359841.5625 81.028801 54903.855469 84.044708 78231.445312 84.081223 138517.9375 88.076134 234901.40625 92.549431 307784.25 92.555672 115991.070312 97.101624 93513.75 98.060493 365223.0 99.117264 135703.921875 102.048447 67619.328125 102.055351 1881788.875 102.061073 47349.332031 104.225792 57741.859375 112.112534 96825.257812 114.128029 69528.179688 116.070824 2415333.0 126.127747 179927.015625 144.138641 76598.234375 154.15889 6820016.5 154.172089 128215.726562 156.174469 465390.5 172.169525 228312.453125 182.153793 5903995.0 200.115036 168459.046875 200.125824 541042.3125 200.133469 450086.0 200.164322 73024336.0 200.195175 348090.375 200.203186 549817.9375 252.13533 99256.625 298.140778 2851769.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348887 PEPMASS=320.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C11H24NO6P/c1-3-4-5-6-7-8-12-10(11(13)14)9(2)18-19(15,16)17/h9-10,12H,3-8H2,1-2H3,(H,13,14)(H2,15,16,17)/t9-,10+/m1/s1 INCHIAUX=HSXWNHYYHAAUJM-ZJUUUORDSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:2033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348887 SCANS=5860 55.535549 3789.758545 56.050461 3282.381836 57.07069 3802.40332 63.553471 2726.353027 92.548813 7786.61377 92.55484 5021.387207 93.786537 3074.894287 102.055382 8747.964844 102.198181 2950.918213 106.173409 3080.776123 116.071243 7590.03418 120.957237 5544.974609 120.966232 262693.125 138.976212 6571.169922 148.075623 4093.381104 149.078934 5069.350098 154.158844 37269.261719 156.174301 33297.925781 166.156464 157072.65625 172.168655 3385.459229 177.605026 3100.419678 178.156342 84167.796875 178.171875 4693.738281 182.153702 18991.736328 184.166077 3456.964111 194.151505 28558.154297 196.167053 534443.625 200.164307 241602.96875 204.065079 5026.65332 205.069427 5038.306152 208.927338 2996.516846 214.176651 5579.769043 222.100662 15657.780273 222.146179 2648280.75 222.181274 10942.209961 222.19165 16880.212891 237.193314 3561.54834 240.156021 13708.673828 263.173462 4173.865723 320.083923 7117.552734 320.122772 238593.203125 320.204865 8868.71875 320.295013 4924.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016348888 PEPMASS=360.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C16H26NO6P/c1-2-3-4-5-6-11-17-15(16(18)19)12-13-7-9-14(10-8-13)23-24(20,21)22/h7-10,15,17H,2-6,11-12H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m0/s1 INCHIAUX=CZLZEVAOETWJBX-HNNXBMFYSA-N PUBMED=heptanal_Amine_batch3_P3_A4.mzML:scan:1963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348888 SCANS=5861 51.714939 2154.877441 56.446411 2063.430664 57.07053 5621.87207 60.86842 2486.064697 81.629707 2402.417969 91.054176 3047.79541 92.550209 9845.460938 113.163559 2921.459229 113.97361 2573.515869 116.143677 21942.052734 118.065407 21077.335938 125.98996 2574.601807 127.542137 2592.191406 136.075455 12754.273438 150.091278 2916.210205 172.132874 4629.858887 175.015457 3275.097412 198.995605 3286.47583 199.015289 157782.5625 199.034271 5367.358398 201.030914 38294.773438 203.010712 15035.553711 207.971619 2620.449951 216.04184 299985.8125 216.058212 2934.39624 217.025894 55483.433594 223.94574 3466.515625 227.009918 13433.083008 230.057495 37057.371094 234.053284 6559.465332 234.184921 63835.109375 240.267822 5611.064453 245.021179 19793.888672 262.046295 12014.883789 263.030579 5697.263672 280.190247 7850.77002 296.141602 2721.162598 314.15097 843475.9375 314.248688 3873.236084 342.145935 3116.921143 360.156403 700986.4375 360.32666 13767.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016348889 PEPMASS=402.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)C(C)(C)CC=C1 INCHI=InChI=1S/C20H27N5O4/c1-11-5-4-6-20(2,3)12(11)8-21-19-23-17-16(18(28)24-19)22-10-25(17)15-7-13(27)14(9-26)29-15/h4-5,10,13-15,26-27H,6-9H2,1-3H3,(H2,21,23,24,28)/t13-,14+,15+/m0/s1 INCHIAUX=FBDMFTASRCQMCK-RRFJBIMHSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348889 SCANS=5862 51.529572 5017.383301 56.83791 5645.770508 57.070641 15653.329102 58.158009 6846.63916 58.554489 6053.585938 67.054893 24150.818359 69.070511 10454.104492 71.965218 5544.462891 72.639641 6191.192871 79.054962 11379.303711 81.07029 15983.135742 83.340851 5884.037109 85.065376 70436.5625 85.076813 6044.905762 91.054863 18518.173828 92.550652 7652.755859 93.070297 78234.398438 95.049553 22263.935547 95.085831 32330.728516 96.514397 5912.57666 96.818314 6083.971191 99.044693 15435.510742 99.081047 6862.277344 105.070061 62133.347656 107.085716 293519.4375 108.04438 8081.95752 109.064743 20002.583984 109.101387 117183.171875 110.060181 15768.370117 111.044144 8253.163086 111.080849 9096.509766 117.054832 86783.84375 117.070053 14727.474609 119.085587 153503.546875 120.043983 12076.746094 121.063904 6406.763184 121.101189 100275.914062 122.053192 4669.342285 122.060028 287041.40625 123.063469 18394.248047 123.080566 15983.746094 123.116768 27069.640625 124.076332 14677.280273 124.086098 7814.745117 130.06546 35846.761719 131.085251 44596.0 133.101318 68938.570312 134.060028 96094.289062 135.030197 21835.074219 135.080719 19895.167969 135.116699 2255956.75 136.061676 421543.9375 136.07547 136619.84375 136.119995 18085.6875 136.841125 7592.91748 137.078979 8389.123047 137.0961 18393.517578 139.11145 13666.099609 143.025955 7004.138184 145.100769 23842.916016 147.116394 31339.8125 148.063461 13148.511719 148.075272 78336.140625 149.096558 8062.296875 149.132385 23574.314453 150.091309 59826.8125 151.111801 28033.130859 152.016434 16187.900391 152.023972 18888.490234 152.031006 80993.851562 152.036118 65926.179688 152.056519 10270410.0 152.07692 50837.164062 152.082138 67843.539062 152.089493 29573.591797 152.104599 8348.991211 152.109573 7089.214355 153.040421 27360.818359 153.11351 14824.725586 157.122589 7844.06543 158.109009 9877.041992 159.116501 52801.136719 160.075485 20638.912109 161.132187 198280.40625 162.090927 79664.859375 164.070267 15173.456055 165.126923 19830.111328 167.107056 12466.472656 173.132141 61533.519531 174.091141 67360.289062 174.140106 7331.041504 175.11084 8437.933594 175.147949 20217.111328 175.476273 6429.882812 176.106766 22897.724609 177.101288 46651.148438 178.122452 8031.735352 179.129074 9450.793945 179.142548 49140.023438 186.090759 15249.836914 188.107193 17293.068359 189.12764 6927.523926 191.144424 8709.333008 200.105896 8603.604492 203.127533 8047.852539 203.144211 7576.236328 212.107178 22762.904297 213.115036 9081.037109 226.122284 56168.921875 231.1577 9720.195312 232.168671 7602.742188 234.147949 7748.731934 235.15274 13411.543945 236.111176 12003.074219 240.137772 25732.78125 241.144821 16004.806641 243.154083 7375.240723 244.16925 14703.78125 250.179657 8080.577637 252.137131 19378.087891 253.144272 90036.460938 254.118713 7609.399902 262.180511 30591.787109 263.182068 30878.886719 266.153564 25584.248047 267.16098 26583.261719 268.103546 1185024.125 270.141479 9588.374023 270.170746 305437.25 273.15564 9385.047852 282.184814 1070635.75 286.165833 172528.8125 293.19278 21782.560547 300.195251 1013654.3125 308.198059 9004.359375 310.178986 15559.645508 328.191315 32661.798828 328.22583 14336.691406 365.6763 6611.319336 366.237305 20157.609375 384.241547 55873.410156 385.18634 7781.93457 402.211823 518399.34375 402.263184 1237002.0 402.372009 20575.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016348890 PEPMASS=402.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)C(C)(C)CC=C1 INCHI=InChI=1S/C20H27N5O4/c1-11-5-4-6-20(2,3)12(11)8-21-19-23-17-16(18(28)24-19)22-10-25(17)15-7-13(27)14(9-26)29-15/h4-5,10,13-15,26-27H,6-9H2,1-3H3,(H2,21,23,24,28)/t13-,14+,15+/m0/s1 INCHIAUX=FBDMFTASRCQMCK-RRFJBIMHSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348890 SCANS=5863 52.877281 2070.324219 75.318657 2898.759277 89.042397 4467.555176 92.55304 6019.004395 93.070129 8779.200195 95.049423 3122.805908 99.044777 3659.138428 103.039223 4134.127441 105.069801 2712.865723 105.841171 2675.732422 107.085648 21203.988281 109.101143 4362.69043 117.054657 12669.691406 119.086014 2794.308594 121.10141 10315.766602 123.116997 6701.17627 133.086075 3619.623535 134.060043 2629.713379 135.029404 2380.699463 135.106125 6462.24707 135.116699 213362.625 135.12738 6820.236328 135.647934 2334.014404 136.061951 13002.977539 136.074982 15723.03418 137.096252 3417.844971 148.07869 10759.47168 149.862549 2742.441162 150.09285 9703.578125 151.111588 4629.733398 152.031128 10419.427734 152.056519 1417480.625 153.040878 5989.836426 160.079346 3024.496826 161.132355 3003.506348 162.127075 2621.361328 164.05629 7330.396484 177.102448 8582.320312 183.138062 4996.900391 191.055908 9069.082031 211.101685 17882.896484 218.153915 8758.963867 220.169724 13866.350586 236.199722 3545.031982 250.180771 4264.724121 253.144577 9684.632812 258.184143 2975.219482 259.189148 6521.222168 264.060944 4210.925781 268.073486 4250.186523 268.079773 2327.062012 268.103455 141545.3125 268.14801 3992.943604 270.170685 22649.28125 282.184601 11265.224609 286.165649 115475.445312 300.194305 12000.891602 402.212311 54914.71875 402.263702 13121.87207 402.372375 51338.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016348891 PEPMASS=288.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Safranal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2c(O)cccc2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H21NO3/c1-11-6-5-9-17(2,3)13(11)10-18-15-12(16(20)21)7-4-8-14(15)19/h4-8,18-19H,9-10H2,1-3H3,(H,20,21) INCHIAUX=IOUVOSXNLBPRHD-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348891 SCANS=5864 51.2803 5433.617676 52.4855 5811.746582 53.7766 5343.109375 55.145359 6201.741211 62.36158 5801.120117 62.927189 5918.741699 65.039482 13671.006836 75.869766 8034.585449 79.054604 7761.104492 81.07029 10207.606445 86.518066 7435.975098 91.05455 14137.191406 92.551323 27137.5625 93.070374 90032.679688 95.049637 9360.24707 95.085983 22631.658203 105.070061 21301.060547 107.085823 202108.265625 107.093178 8665.739258 109.101334 20527.087891 111.080162 6718.632812 119.085411 19232.900391 120.044739 6687.706055 121.10099 9304.22168 122.060112 19686.318359 123.117287 9353.726562 133.100494 14474.769531 135.116699 1682895.125 136.039246 342125.21875 136.061584 326455.75 136.073395 9019.84082 136.075531 12331.09082 138.09108 30091.71875 145.103867 7546.370117 148.014542 11084.728516 148.039093 2066258.625 150.09108 95169.46875 151.08609 7563.486328 154.049606 258550.875 154.070068 8563.003906 166.049652 3768825.25 166.078476 28599.96875 181.138672 10671.916016 214.085297 28643.5 220.09668 9866.371094 227.089157 7336.874023 230.151871 18319.339844 232.096222 9843.128906 235.586578 8510.338867 256.168884 19774.513672 270.14566 21536.144531 270.173157 11917.806641 288.156372 129750.421875 288.186554 150590.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016348892 PEPMASS=288.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Safranal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2c(O)cccc2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H21NO3/c1-11-6-5-9-17(2,3)13(11)10-18-15-12(16(20)21)7-4-8-14(15)19/h4-8,18-19H,9-10H2,1-3H3,(H,20,21) INCHIAUX=IOUVOSXNLBPRHD-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348892 SCANS=5865 52.163441 5419.151367 67.054764 9832.121094 69.070351 8382.967773 69.798401 4795.181152 71.049744 8704.357422 72.038109 17863.277344 79.054688 12771.583008 81.033928 12612.032227 81.070236 15975.103516 91.054703 18384.982422 91.809242 5794.41748 92.551666 23184.152344 93.070122 27075.945312 95.049553 79716.984375 95.08564 18771.537109 99.044487 9003.643555 99.080627 25740.050781 105.070053 18518.082031 106.065567 6540.677734 107.049454 9206.804688 107.085793 103625.648438 108.044983 13783.414062 108.057167 42066.253906 109.052567 20487.099609 109.101463 82142.21875 110.060226 47692.972656 111.080772 9509.289062 117.07 7217.404785 119.085632 295057.15625 119.094353 11143.503906 120.045082 12617.978516 121.064873 215118.5625 121.073624 9859.335938 121.101242 190536.671875 122.06015 181095.265625 123.044052 11697.142578 123.06781 115499.804688 123.080406 420372.90625 123.089661 13340.146484 123.093712 7483.724609 123.11692 63402.652344 124.039337 118525.25 124.075569 15021.699219 125.0597 11473.669922 125.095619 9167.101562 131.085251 23946.275391 133.052063 10490.360352 133.101105 74470.28125 134.059906 71662.539062 135.06781 39098.132812 135.080414 66839.828125 135.116837 83058.945312 136.075516 442530.09375 137.059921 15529.049805 137.083237 86066.789062 137.095779 69470.085938 137.131958 7226.628418 138.054901 131037.28125 138.091156 217266.40625 139.062485 11237.902344 139.110779 6242.376953 140.070297 48714.765625 145.088409 13494.556641 146.096298 11848.836914 147.067703 31422.484375 147.078751 8043.956543 147.104172 31191.464844 147.115143 7533.447754 148.075531 77493.0625 148.086227 10095.75 148.107071 43349.367188 149.0961 29446.90625 150.043701 4548.132324 150.055084 156290.34375 150.064575 9708.307617 150.067154 5730.877441 150.091171 2542694.75 151.062515 13611.413086 151.094757 40239.242188 151.111496 27285.205078 152.058182 12052.362305 152.070404 207103.890625 153.090805 10843.933594 153.12648 7636.463379 154.049576 9938.554688 154.086136 14629.0 160.075653 13177.680664 160.111862 40613.117188 162.091202 27605.486328 162.126862 11480.641602 164.034103 7106.72168 164.070358 24650.710938 164.106735 40812.585938 165.090942 11504.053711 165.110397 25030.095703 166.04953 11527.666992 166.086075 86491.335938 167.093628 19034.826172 171.080048 6436.118164 172.111557 8697.615234 173.11882 9260.339844 174.091034 57115.898438 176.070023 36804.519531 176.106735 13110.973633 176.457062 5987.410645 178.12233 75953.492188 179.125793 129332.40625 180.101532 6798.379395 186.091522 20515.082031 186.897766 5464.699219 187.098862 8409.484375 188.071472 10542.560547 188.106537 144820.703125 189.091553 8540.851562 189.096817 9191.763672 189.114532 104114.578125 189.129791 10627.541992 190.08548 36253.054688 190.122879 32068.382812 200.107056 41328.25 201.114716 7184.746094 202.086792 14131.129883 202.122269 13135.314453 203.093613 10264.302734 204.101715 23296.097656 206.117432 128503.914062 214.086075 60209.339844 214.121811 50621.878906 216.101715 114327.703125 216.136703 15561.87207 218.117401 143786.578125 218.133362 4032.872314 220.094025 6586.366699 226.12326 8151.578613 227.143127 12462.049805 228.100754 11337.924805 228.137192 35694.6875 230.117538 57179.269531 230.153183 49863.867188 232.096115 31038.8125 232.13382 17914.623047 238.122604 22930.433594 239.105453 6665.564941 240.102036 17346.199219 240.136047 7920.230469 242.153015 55925.765625 244.096161 92133.882812 244.13327 20254.201172 245.104248 258267.53125 245.141571 21751.376953 246.11232 16621.689453 246.148026 12534.262695 252.139496 10935.59082 255.124512 14446.663086 255.161392 18468.712891 256.133026 182863.65625 256.169037 68377.726562 256.192139 9143.376953 258.113129 22408.035156 258.15033 12626.40332 260.164917 12412.242188 270.122681 7713.786621 270.148895 403908.0625 270.184967 222499.65625 271.157013 9197.194336 271.1922 145101.765625 271.220306 11103.030273 272.128113 9142.194336 273.135773 33770.121094 273.171875 23503.6875 288.034576 9547.048828 288.073975 22782.232422 288.092896 77334.882812 288.10675 83173.3125 288.159332 8819455.0 288.194397 1454127.75 288.225708 61325.03125 288.286102 21017.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016348893 PEPMASS=209.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCC1=C(C)C=CCC1(C)C INCHI=InChI=1S/C12H20N2O/c1-9-6-5-7-12(3,4)11(9)8-13-14-10(2)15/h5-6,13H,7-8H2,1-4H3,(H,14,15) INCHIAUX=KHYHRHSINNJQTG-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348893 SCANS=5866 53.529049 13642.535156 55.18095 15573.998047 57.070728 104716.109375 58.07431 29857.576172 59.453121 13771.46875 60.52792 14882.936523 62.686199 15235.774414 63.172009 17603.886719 69.045479 248142.921875 69.048927 22069.449219 75.05603 111585.976562 75.494926 15148.261719 81.070633 54988.488281 82.066109 20641.53125 87.031914 29232.041016 87.041748 56054.195312 87.044891 139783.5625 87.04715 173847.484375 87.05204 372500.28125 87.055817 18587454.0 87.066994 119748.625 87.070152 34267.199219 87.076889 18854.115234 92.55117 52683.070312 93.070312 141818.171875 94.065773 38940.4375 95.085938 18794.5 97.413673 16422.623047 107.08577 276133.6875 110.060318 587365.0 111.063667 468098.09375 119.085114 23402.533203 121.100853 25754.181641 123.116837 592480.8125 133.100876 26769.308594 135.116699 4996547.5 135.126083 63229.292969 135.132446 65969.679688 141.102158 21334.980469 150.127625 242658.328125 153.101257 26034.482422 167.153122 25414.064453 181.132782 34710.980469 209.113815 139209.15625 209.163605 2809703.0 209.200211 54690.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016348894 PEPMASS=402.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)CC=C1 INCHI=InChI=1S/C20H27N5O4/c1-11-5-4-6-20(2,3)12(11)7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h4-5,9-10,13,15-16,19,26-28H,6-8H2,1-3H3,(H,21,22,23)/t13-,15-,16-,19-/m1/s1 INCHIAUX=MOHFRJAWGNRCMC-NVQRDWNXSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348894 SCANS=5867 51.529572 5017.383301 56.83791 5645.770508 57.070641 15653.329102 58.158009 6846.63916 58.554489 6053.585938 67.054893 24150.818359 69.070511 10454.104492 71.965218 5544.462891 72.639641 6191.192871 79.054962 11379.303711 81.07029 15983.135742 83.340851 5884.037109 85.065376 70436.5625 85.076813 6044.905762 91.054863 18518.173828 92.550652 7652.755859 93.070297 78234.398438 95.049553 22263.935547 95.085831 32330.728516 96.514397 5912.57666 96.818314 6083.971191 99.044693 15435.510742 99.081047 6862.277344 105.070061 62133.347656 107.085716 293519.4375 108.04438 8081.95752 109.064743 20002.583984 109.101387 117183.171875 110.060181 15768.370117 111.044144 8253.163086 111.080849 9096.509766 117.054832 86783.84375 117.070053 14727.474609 119.085587 153503.546875 120.043983 12076.746094 121.063904 6406.763184 121.101189 100275.914062 122.053192 4669.342285 122.060028 287041.40625 123.063469 18394.248047 123.080566 15983.746094 123.116768 27069.640625 124.076332 14677.280273 124.086098 7814.745117 130.06546 35846.761719 131.085251 44596.0 133.101318 68938.570312 134.060028 96094.289062 135.030197 21835.074219 135.080719 19895.167969 135.116699 2255956.75 136.061676 421543.9375 136.07547 136619.84375 136.119995 18085.6875 136.841125 7592.91748 137.078979 8389.123047 137.0961 18393.517578 139.11145 13666.099609 143.025955 7004.138184 145.100769 23842.916016 147.116394 31339.8125 148.063461 13148.511719 148.075272 78336.140625 149.096558 8062.296875 149.132385 23574.314453 150.091309 59826.8125 151.111801 28033.130859 152.016434 16187.900391 152.023972 18888.490234 152.031006 80993.851562 152.036118 65926.179688 152.056519 10270410.0 152.07692 50837.164062 152.082138 67843.539062 152.089493 29573.591797 152.104599 8348.991211 152.109573 7089.214355 153.040421 27360.818359 153.11351 14824.725586 157.122589 7844.06543 158.109009 9877.041992 159.116501 52801.136719 160.075485 20638.912109 161.132187 198280.40625 162.090927 79664.859375 164.070267 15173.456055 165.126923 19830.111328 167.107056 12466.472656 173.132141 61533.519531 174.091141 67360.289062 174.140106 7331.041504 175.11084 8437.933594 175.147949 20217.111328 175.476273 6429.882812 176.106766 22897.724609 177.101288 46651.148438 178.122452 8031.735352 179.129074 9450.793945 179.142548 49140.023438 186.090759 15249.836914 188.107193 17293.068359 189.12764 6927.523926 191.144424 8709.333008 200.105896 8603.604492 203.127533 8047.852539 203.144211 7576.236328 212.107178 22762.904297 213.115036 9081.037109 226.122284 56168.921875 231.1577 9720.195312 232.168671 7602.742188 234.147949 7748.731934 235.15274 13411.543945 236.111176 12003.074219 240.137772 25732.78125 241.144821 16004.806641 243.154083 7375.240723 244.16925 14703.78125 250.179657 8080.577637 252.137131 19378.087891 253.144272 90036.460938 254.118713 7609.399902 262.180511 30591.787109 263.182068 30878.886719 266.153564 25584.248047 267.16098 26583.261719 268.103546 1185024.125 270.141479 9588.374023 270.170746 305437.25 273.15564 9385.047852 282.184814 1070635.75 286.165833 172528.8125 293.19278 21782.560547 300.195251 1013654.3125 308.198059 9004.359375 310.178986 15559.645508 328.191315 32661.798828 328.22583 14336.691406 365.6763 6611.319336 366.237305 20157.609375 384.241547 55873.410156 385.18634 7781.93457 402.211823 518399.34375 402.263184 1237002.0 402.372009 20575.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016348895 PEPMASS=402.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(C)(C)CC=C1 INCHI=InChI=1S/C20H27N5O4/c1-11-5-4-6-20(2,3)12(11)7-21-17-14-18(23-9-22-17)25(10-24-14)19-16(28)15(27)13(8-26)29-19/h4-5,9-10,13,15-16,19,26-28H,6-8H2,1-3H3,(H,21,22,23)/t13-,15-,16-,19-/m1/s1 INCHIAUX=MOHFRJAWGNRCMC-NVQRDWNXSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348895 SCANS=5868 52.877281 2070.324219 75.318657 2898.759277 89.042397 4467.555176 92.55304 6019.004395 93.070129 8779.200195 95.049423 3122.805908 99.044777 3659.138428 103.039223 4134.127441 105.069801 2712.865723 105.841171 2675.732422 107.085648 21203.988281 109.101143 4362.69043 117.054657 12669.691406 119.086014 2794.308594 121.10141 10315.766602 123.116997 6701.17627 133.086075 3619.623535 134.060043 2629.713379 135.029404 2380.699463 135.106125 6462.24707 135.116699 213362.625 135.12738 6820.236328 135.647934 2334.014404 136.061951 13002.977539 136.074982 15723.03418 137.096252 3417.844971 148.07869 10759.47168 149.862549 2742.441162 150.09285 9703.578125 151.111588 4629.733398 152.031128 10419.427734 152.056519 1417480.625 153.040878 5989.836426 160.079346 3024.496826 161.132355 3003.506348 162.127075 2621.361328 164.05629 7330.396484 177.102448 8582.320312 183.138062 4996.900391 191.055908 9069.082031 211.101685 17882.896484 218.153915 8758.963867 220.169724 13866.350586 236.199722 3545.031982 250.180771 4264.724121 253.144577 9684.632812 258.184143 2975.219482 259.189148 6521.222168 264.060944 4210.925781 268.073486 4250.186523 268.079773 2327.062012 268.103455 141545.3125 268.14801 3992.943604 270.170685 22649.28125 282.184601 11265.224609 286.165649 115475.445312 300.194305 12000.891602 402.212311 54914.71875 402.263702 13121.87207 402.372375 51338.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016348896 PEPMASS=500.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)C(C)(C)CC=C1 INCHI=InChI=1S/C26H33N3O5S/c1-14-7-6-12-25(2,3)17(14)13-27-18(15-8-10-16(30)11-9-15)21(31)28-19-22(32)29-20(24(33)34)26(4,5)35-23(19)29/h6-11,18-20,23,27,30H,12-13H2,1-5H3,(H,28,31)(H,33,34)/t18?,19-,20+,23-/m1/s1 INCHIAUX=BZUOIJRSVHLDMQ-MNRDOXJOSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348896 SCANS=5869 55.579922 3133.201904 68.721619 3103.531982 70.06575 21069.193359 75.732651 2722.870117 79.05481 7009.093262 79.406952 2797.325684 81.070473 4983.422852 84.852386 3818.422119 90.488602 3178.34668 91.05439 19009.607422 92.549713 10250.177734 92.554916 4118.95166 93.070374 63002.015625 95.049538 3301.390625 105.070152 10899.370117 106.058548 2320.025391 106.0653 86029.929688 107.0858 207596.625 107.093292 6739.439453 109.064873 5103.301758 109.101768 20117.738281 110.060059 3487.297363 114.001038 559340.9375 114.037338 10641.304688 114.055054 4389.28418 116.071022 6018.566406 116.107231 6697.552246 118.065102 11062.753906 119.085793 15661.052734 120.093498 6141.525879 122.060059 21619.785156 123.117104 5115.672363 131.016327 3999.979248 133.10112 98845.867188 134.059982 37912.257812 134.096298 6066.80957 135.095398 12849.944336 135.11673 1656733.25 135.138123 12857.793945 136.12027 8629.371094 137.005783 17732.65625 137.070557 4436.350586 137.095856 4170.63916 137.132553 7290.637695 139.021088 6879.744141 142.049744 5345.719238 146.059555 8204.303711 146.096176 20450.332031 147.100204 10032.977539 148.07869 24449.931641 148.111893 5114.744141 149.119659 20529.380859 150.091293 71343.171875 150.127762 8938.808594 151.094696 41657.324219 151.111588 8338.540039 152.143005 9518.724609 160.032104 4003.766113 160.04245 221643.53125 160.056046 8472.366211 160.07872 13350.146484 162.054703 12014.037109 162.094971 5224.022461 165.065582 31910.070312 166.122208 8951.162109 167.081406 9574.511719 167.129913 10616.46875 168.137527 8093.223145 173.071503 4755.993164 174.054825 43791.210938 175.089676 21014.486328 178.031967 9493.9375 180.047333 51107.6875 183.076447 6664.577637 185.070755 7966.45166 190.049561 54200.789062 192.047485 14478.549805 193.060654 24460.953125 201.065918 7526.617676 203.081406 13133.098633 203.117706 12358.304688 204.047897 11298.74707 204.121155 7181.995117 206.02684 9165.748047 208.042389 378671.125 209.037918 7769.089844 211.053925 5787.248047 211.070984 92981.054688 213.065567 20972.875 215.04834 8941.450195 216.101593 13922.15625 219.05835 4738.445801 231.112961 8363.12207 232.043015 14496.136719 234.021576 62062.101562 241.060455 14827.595703 242.69986 3835.641602 247.052505 16721.462891 249.049316 6890.487305 255.043396 14603.34668 256.170013 42976.675781 259.071198 92700.476562 261.068604 4688.098633 271.165375 4229.565918 275.084473 13439.55957 277.099792 17115.884766 280.205719 11227.299805 303.079041 9445.635742 305.094849 37253.117188 321.089539 44201.828125 331.074768 9809.666016 331.144928 6363.197266 334.204376 7628.274902 349.084656 512488.5 350.117432 12693.911133 362.115356 33878.449219 364.170074 8804.580078 365.170807 3953.49292 366.110657 33666.476562 366.166382 14626.696289 370.160278 3938.825684 376.168579 4219.558105 378.111359 44762.503906 378.158539 5093.439941 378.176056 3347.226074 391.151093 24038.679688 402.190918 3562.539551 413.008667 4147.282227 426.145844 6487.353027 464.209198 3876.315186 482.209076 16977.550781 482.280151 22641.654297 500.214661 62068.808594 500.291443 27283.267578 506.957031 5021.55127 END IONS BEGIN IONS TITLE=CCMSLIB00016348897 PEPMASS=484.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(C)(C)CC=C1 INCHI=InChI=1S/C26H33N3O4S/c1-15-10-9-13-25(2,3)17(15)14-27-18(16-11-7-6-8-12-16)21(30)28-19-22(31)29-20(24(32)33)26(4,5)34-23(19)29/h6-12,18-20,23,27H,13-14H2,1-5H3,(H,28,30)(H,32,33)/t18-,19-,20+,23-/m1/s1 INCHIAUX=YMZWVNVBJJVKLX-ISHFTEKXSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348897 SCANS=5870 51.872189 10614.71875 53.0396 11085.942383 53.88509 9766.999023 59.66547 10477.456055 61.609001 9842.819336 61.658169 9877.881836 67.054497 13250.432617 70.065826 75336.578125 77.039398 12104.770508 79.054741 71461.601562 81.070251 15734.413086 85.065437 14482.916016 91.054573 124645.398438 92.551628 23748.298828 93.064278 22925.705078 93.070343 516273.53125 93.074707 8477.134766 95.049522 23538.507812 95.08606 15551.073242 96.081459 23958.949219 101.728813 14468.335938 105.070183 66621.007812 106.065407 4205246.0 107.085777 1552707.5 108.081169 13095.963867 109.064987 18277.623047 109.10128 20142.404297 110.060249 27250.15625 111.080658 118203.578125 113.107773 17774.195312 114.000931 267684.0 114.037354 172781.84375 114.055313 17628.023438 116.070633 29134.228516 118.065277 166769.515625 119.049309 22722.568359 119.085876 102381.320312 120.092857 22409.955078 121.010811 12917.125977 121.101059 42735.269531 122.059982 30010.820312 122.071053 42212.105469 123.116547 84713.078125 124.078468 18734.951172 124.086823 120840.625 127.075111 15430.890625 128.107025 98404.265625 130.065796 16486.369141 130.085236 14652.182617 133.101135 36476.222656 135.083252 20022.925781 135.095322 95909.546875 135.09964 66153.65625 135.11673 12631258.0 135.133881 72792.273438 135.138031 93518.1875 135.156342 17529.253906 136.062744 20132.226562 136.075638 79242.476562 137.070648 14367.420898 137.096481 21736.675781 140.106735 32014.638672 142.049744 17768.066406 146.059555 69871.0 147.025955 23210.248047 147.091263 89582.710938 151.111526 21927.378906 151.134811 26691.025391 152.142899 15984.65625 153.090561 19020.537109 154.122299 22834.917969 159.112381 21729.261719 160.042465 2968995.25 162.036697 21991.466797 164.052628 276627.65625 165.065857 102004.9375 166.122513 18675.269531 167.0811 15242.69043 174.054764 1791894.375 175.086197 61697.601562 181.133621 22372.941406 183.075577 23449.576172 184.132645 24591.048828 185.932968 14969.214844 187.053864 24541.568359 188.062057 21419.382812 190.031418 18905.964844 191.081039 133289.875 192.047531 1604954.625 193.060944 62221.03125 195.149551 17841.996094 200.105927 25542.904297 203.081131 196027.859375 209.164627 53577.863281 211.070877 187916.5625 212.102142 15799.595703 215.048065 37457.921875 218.026443 98896.25 223.14447 19044.429688 236.036667 18372.558594 240.173706 18088.314453 240.196121 18995.820312 259.089447 55683.585938 261.104401 18096.707031 262.180511 16581.492188 264.196869 17162.115234 269.142822 154548.6875 270.144592 68151.117188 271.13736 86404.914062 273.181854 17767.423828 274.143463 47531.90625 277.100464 48699.632812 287.083649 33836.015625 289.099884 32116.070312 296.196686 10752.52832 296.221466 469788.46875 296.256012 19433.015625 305.094879 120950.007812 332.195984 25233.199219 333.089813 200713.5625 350.116272 2095559.125 350.203705 67872.742188 350.243958 41322.679688 362.116272 489335.78125 398.269989 24014.511719 400.817627 13241.412109 452.241943 33988.914062 466.308167 24828.699219 484.22406 44372.140625 484.321442 89247.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016348898 PEPMASS=484.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(C)(C)CC=C1 INCHI=InChI=1S/C26H33N3O4S/c1-15-10-9-13-25(2,3)17(15)14-27-18(16-11-7-6-8-12-16)21(30)28-19-22(31)29-20(24(32)33)26(4,5)34-23(19)29/h6-12,18-20,23,27H,13-14H2,1-5H3,(H,28,30)(H,32,33)/t18-,19-,20+,23-/m1/s1 INCHIAUX=YMZWVNVBJJVKLX-ISHFTEKXSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348898 SCANS=5871 50.97015 3523.805664 67.787231 3851.259277 68.166283 3255.243896 70.065811 15486.944336 79.054863 14104.891602 91.054543 27380.798828 93.070343 91888.195312 95.049873 4736.611816 104.106972 6546.463379 105.070168 13812.517578 106.065407 958424.5 107.078247 6963.353027 107.085777 322745.5625 109.064827 3957.478271 109.101624 3876.218994 111.080833 10549.083984 114.000839 48278.308594 114.037277 39359.511719 114.055252 4500.049316 118.065224 32504.082031 119.052513 3847.247559 119.08567 61488.238281 120.093277 4670.269531 121.100754 6598.76416 123.117027 14556.626953 128.107224 11889.089844 133.100952 11354.072266 134.059875 6407.213867 135.095474 18905.044922 135.099579 14285.881836 135.116714 2507725.5 135.133896 11240.916992 135.138153 16923.667969 137.09639 4651.020508 142.049103 7090.262207 146.059845 15994.703125 147.09137 29189.816406 148.078903 13985.452148 150.09288 4820.32373 151.111465 5788.863281 151.135696 19656.658203 152.143951 9851.019531 154.061829 3982.343994 160.04245 735260.75 164.052643 51971.882812 165.066055 13892.552734 174.054794 378675.84375 175.087357 16560.724609 184.13356 6146.267578 187.053879 6387.450684 187.609619 3808.407471 188.060974 5608.351562 191.081619 25540.212891 192.047531 324764.28125 193.061264 11668.544922 201.066956 5096.301758 203.081207 53157.625 208.132584 7245.313965 211.071121 37674.078125 215.048004 7202.432129 218.027145 20481.134766 229.062622 5403.337402 236.035248 3906.56958 240.173523 11862.34082 259.089722 16536.832031 261.103973 4688.543945 277.100708 17031.273438 287.082947 5272.154297 289.099762 9754.563477 296.221344 58404.597656 305.094604 29594.732422 318.210541 18693.908203 333.089417 45811.339844 347.694214 4635.33252 349.085815 3997.635254 350.116241 464176.65625 350.151245 4309.629395 362.11615 133522.140625 397.394165 4722.764648 484.220795 34071.480469 484.323883 4777.735352 END IONS BEGIN IONS TITLE=CCMSLIB00016348899 PEPMASS=258.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCC2=C(C)C=CCC2(C)C)cc1 INCHI=InChI=1S/C17H23NO/c1-13-6-5-11-17(2,3)16(13)12-18-14-7-9-15(19-4)10-8-14/h5-10,18H,11-12H2,1-4H3 INCHIAUX=UPPUMHVXAULHMO-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348899 SCANS=5872 51.023941 22730.601562 53.039612 18272.208984 55.055111 17638.841797 57.070629 34921.300781 57.316391 15116.772461 65.039719 17652.554688 67.083107 15511.657227 69.070572 34826.835938 77.039436 57461.382812 79.054718 144737.90625 81.07032 28996.068359 83.225273 21456.550781 91.054626 337240.21875 92.050018 50528.183594 92.551514 29634.955078 93.057892 101844.164062 93.070358 1598462.75 93.076401 41028.878906 95.049919 31309.277344 95.086014 36506.320312 105.070183 216582.203125 107.085808 4724362.0 107.101028 26502.025391 109.052551 73195.414062 109.065048 72230.710938 111.117264 66142.515625 119.060791 28821.019531 119.085747 496015.0 120.093964 108040.195312 121.052277 32536.5 122.060173 26807.800781 123.068207 200958.171875 123.116997 52235.480469 123.411842 20738.417969 124.07579 7765671.5 124.094658 47558.519531 133.050873 21320.814453 133.101395 31091.125 135.076416 52707.515625 135.089249 102164.929688 135.095428 263025.59375 135.100296 245165.421875 135.109055 703676.5 135.116745 36006252.0 135.134048 144194.703125 135.138367 229313.4375 135.144241 72551.15625 135.163376 38967.726562 136.053772 56904.855469 136.067291 100245.070312 136.075546 8461991.0 136.119888 217082.046875 137.096039 111016.53125 137.131775 21984.253906 147.091248 52599.476562 148.075745 139439.03125 160.07486 22466.591797 188.637878 19741.580078 190.12262 36296.242188 202.122604 176844.828125 230.189697 55078.148438 240.13533 17878.488281 243.161072 47345.75 258.184845 3073342.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348900 PEPMASS=498.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2nc3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)C(C)(C)CC=C1 INCHI=InChI=1S/C20H28N5O8P/c1-10-5-4-6-20(2,3)11(10)7-21-19-23-16-13(17(28)24-19)22-9-25(16)18-15(27)14(26)12(33-18)8-32-34(29,30)31/h4-5,9,12,14-15,18,26-27H,6-8H2,1-3H3,(H2,29,30,31)(H2,21,23,24,28)/t12-,14-,15-,18-/m1/s1 INCHIAUX=GMTKCFPEFAIWRW-SCFUHWHPSA-N PUBMED=Safranal_Amine_batch4_P4_B3.mzML:scan:2004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348900 SCANS=5873 55.981041 2273.407471 57.63007 2350.696533 63.801788 2198.175781 68.195587 2377.038818 68.454498 2297.497314 78.317352 2659.530518 90.977127 32694.992188 92.5513 3134.291016 97.028572 7895.883789 107.085609 6576.293945 109.05529 2584.289551 130.013107 2581.670654 135.116684 77554.875 152.043854 5572.714355 152.056488 180008.0 152.185852 2746.870117 153.039932 2892.063965 153.99295 2557.779541 158.963974 39224.296875 164.056442 45062.945312 181.875992 2625.811768 182.554764 2667.917725 204.642349 2937.492676 226.95105 70250.703125 286.132874 5291.754395 286.165649 156211.375 364.062042 5435.782227 437.469635 3140.682861 498.171478 6146.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016348901 PEPMASS=218.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCS INCHI=InChI=1S/C11H23NOS/c1-2-3-4-6-11(13)7-5-8-12-9-10-14/h5,7,11-14H,2-4,6,8-10H2,1H3/b7-5+ INCHIAUX=VMPZDTGNRJJRDR-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348901 SCANS=5874 51.9188 20938.443359 54.10202 22587.242188 55.055099 45681.9375 57.070728 26064.488281 58.06588 36422.996094 58.643082 26858.847656 61.011471 40912.75 67.054916 42474.644531 69.070633 720449.0625 71.322144 25875.785156 75.02739 26289.060547 76.07637 164180.515625 82.232498 24257.957031 83.085983 182144.984375 87.026802 80912.507812 88.02211 291945.71875 88.076218 92784.554688 89.944962 25563.923828 90.037727 523135.84375 92.551483 56333.0625 99.081123 31331.494141 99.807587 25472.482422 101.042229 135802.921875 109.10141 347431.9375 109.576942 25473.470703 111.117027 402286.21875 114.091454 39609.914062 116.053047 182247.59375 130.067657 32268.330078 131.117325 48734.445312 140.14299 400335.03125 141.073456 32437.386719 141.127228 49810.597656 143.088806 681593.5625 158.173431 54303.214844 159.45018 24071.582031 169.104431 506601.15625 171.119965 4264406.0 173.128616 159393.46875 200.132355 120904.820312 200.1465 6254003.5 200.200424 1047895.75 200.218643 72685.726562 211.970642 29462.796875 218.157028 9624379.0 218.193619 61096.675781 218.211121 3215737.75 218.228256 134099.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016348902 PEPMASS=218.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCS INCHI=InChI=1S/C11H23NOS/c1-2-3-4-6-11(13)7-5-8-12-9-10-14/h5,7,11-14H,2-4,6,8-10H2,1H3/b7-5+ INCHIAUX=VMPZDTGNRJJRDR-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348902 SCANS=5875 55.055222 93110.460938 57.070751 50940.238281 58.06596 71553.578125 61.01152 81855.289062 66.917053 31464.787109 67.054993 118191.945312 69.06678 29013.115234 69.070618 842631.3125 70.065781 71893.429688 70.073837 108554.796875 70.341171 28192.585938 71.086143 127886.6875 73.01133 62328.988281 75.026733 43907.402344 75.092262 85605.632812 76.076271 97715.695312 76.09568 30591.009766 76.728554 28065.492188 78.037903 68451.296875 81.070534 255561.03125 83.086143 242769.625 84.08934 69274.046875 87.026787 89569.546875 87.092209 453715.90625 88.022133 332266.46875 88.07608 80157.875 88.090347 36084.078125 88.095482 181123.078125 90.03775 607665.6875 92.553596 38738.21875 99.026703 41613.472656 99.080727 134339.4375 101.042267 107704.101562 109.101486 379064.375 111.117073 390018.4375 111.653198 28339.775391 116.053391 173200.015625 123.116943 500235.5625 129.138397 32822.402344 130.141708 30867.099609 132.074799 24850.148438 140.134537 20424.197266 140.143204 856702.75 141.072617 49589.984375 141.12735 304897.25 141.14624 205049.125 143.088882 613133.4375 145.031876 78266.390625 155.088638 28853.849609 157.104675 43849.988281 157.169861 341427.4375 158.173569 940114.6875 169.104324 462645.0 171.119995 4086665.0 171.1353 70936.101562 172.115417 28095.001953 173.127563 34842.132812 175.180984 65056.664062 176.184204 198584.71875 187.129028 29563.882812 200.146576 6448934.5 200.177292 46565.59375 200.200684 821296.5 200.220108 1810196.125 204.376877 32067.972656 218.157104 9066964.0 218.193665 37322.589844 218.211151 2253116.5 218.230774 2070369.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348903 PEPMASS=262.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C12H23NO3S/c1-2-3-4-6-10(14)7-5-8-13-11(9-17)12(15)16/h5,7,10-11,13-14,17H,2-4,6,8-9H2,1H3,(H,15,16)/b7-5+ INCHIAUX=IMZIVYMUQUEYGO-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348903 SCANS=5876 52.11515 2705.170654 52.305538 2711.235352 53.122429 2955.781982 55.055382 4465.953613 55.401329 2791.480469 63.4767 2967.866455 67.051857 3099.134277 67.055267 5462.611816 68.058487 3576.017822 69.070618 50617.503906 70.073959 31978.257812 81.070923 13109.59082 82.074203 6860.312988 84.081909 5267.14502 84.089821 4144.729492 86.008186 4053.026855 86.990952 4001.208252 87.027206 4349.469238 88.022072 115403.171875 88.068169 3228.256592 89.020752 4699.716797 89.025574 38452.222656 89.132767 3428.922363 90.037872 4264.386719 92.54969 19258.746094 99.027237 4280.536133 101.042664 8652.092773 102.046249 8224.367188 102.055763 12398.859375 103.058907 8656.108398 109.076424 22240.505859 109.101402 20937.9375 110.079773 18254.017578 110.104843 31648.986328 111.117981 6881.192871 112.120743 8086.962402 113.093971 4371.924316 122.104843 5122.255859 124.120216 4190.413574 126.1026 167151.359375 127.097473 8067.804199 127.10643 118526.625 131.118362 4278.833984 132.011185 31216.617188 132.121597 6432.206055 133.014801 15861.05957 133.123322 3780.063965 134.016617 8382.020508 134.026962 228375.65625 135.016113 4255.92041 135.030762 106587.90625 137.059586 163064.53125 137.070023 6716.249023 138.062943 197888.3125 138.073914 4830.82666 140.143433 54165.511719 141.146744 121362.554688 141.157547 6692.893066 142.076477 13075.216797 142.131012 5237.40918 143.088837 24710.283203 144.092224 40905.628906 155.089294 4843.791016 156.092194 12486.436523 160.042603 12315.463867 161.046234 21166.412109 165.146301 4522.859375 169.10466 5048.633301 170.108109 10897.517578 182.1073 5212.670898 188.08168 6584.688965 198.131592 7379.158203 199.134277 82790.484375 199.151596 6539.600586 214.097229 7262.67627 215.110046 10233.557617 216.113068 68727.21875 217.145462 35019.234375 228.1129 22302.201172 245.073044 4292.230469 245.139435 816927.125 246.233368 6779.184082 263.150024 996803.875 263.257263 22929.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016348904 PEPMASS=262.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C12H23NO3S/c1-2-3-4-6-10(14)7-5-8-13-11(9-17)12(15)16/h5,7,10-11,13-14,17H,2-4,6,8-9H2,1H3,(H,15,16)/b7-5+ INCHIAUX=IMZIVYMUQUEYGO-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348904 SCANS=5877 50.40345 5256.878418 54.619751 6058.94873 55.054798 11340.299805 57.894981 6251.141113 58.995781 6743.413086 67.054863 32129.630859 71.082687 6600.346191 71.086288 105122.664062 72.081573 10002.025391 73.011353 19652.503906 76.022049 22549.208984 79.054741 22194.419922 81.070587 88815.632812 82.06572 11013.77832 83.086014 10721.726562 85.011177 15663.047852 86.006416 9920.892578 86.990677 12065.173828 87.026817 12242.209961 88.021858 9555.782227 88.039627 23486.712891 92.549278 30892.242188 92.555473 11550.300781 93.070351 78546.507812 95.086128 41361.203125 97.076492 12105.835938 97.101418 9215.741211 99.026482 13474.505859 99.080933 85283.617188 105.000793 23577.701172 105.544449 7716.025879 109.068657 7805.90332 109.076347 352514.875 109.101387 9488.949219 113.041847 9381.208008 114.091614 8702.152344 115.09446 9156.06543 115.909653 6583.365234 121.088081 6936.541016 121.101471 166491.78125 122.027328 134658.234375 122.03598 16906.152344 123.116982 84096.8125 124.087242 12993.860352 126.083557 10563.536133 126.102676 2292210.0 131.11795 28790.830078 132.011368 108772.984375 132.121323 20625.6875 134.026321 8703.679688 137.059647 2939022.5 137.081345 18121.296875 138.102982 9312.181641 139.135788 24372.257812 140.143326 111518.640625 141.127411 42904.074219 141.137283 9929.915039 155.088913 121171.367188 160.042633 8523.174805 178.936874 8284.388672 198.131058 76769.757812 227.110016 27354.984375 244.136368 410952.46875 245.22998 9224.12793 262.154755 341891.0 262.227997 28189.353516 262.252686 15694.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016348905 PEPMASS=215.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCN INCHI=InChI=1S/C12H26N2O/c1-2-3-4-7-12(15)8-5-10-14-11-6-9-13/h5,8,12,14-15H,2-4,6-7,9-11,13H2,1H3/b8-5+ INCHIAUX=PHEGFTJXMWUIMN-VMPITWQZSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348905 SCANS=5878 51.508282 3221.673096 52.224239 3382.12207 54.354961 3256.352051 55.055069 3882.444336 56.0504 38636.175781 57.04554 6515.249023 57.070969 3849.542969 58.065971 15565.751953 59.061321 5062.260742 60.081558 15593.291992 62.796329 3691.754639 65.676842 3556.379395 65.903671 3867.770996 67.055122 3850.063477 68.050232 8775.980469 69.070633 62367.921875 70.065826 4303.749023 71.086197 60858.589844 73.076736 982489.75 74.084534 14847.84082 74.448997 4026.449951 75.092453 40158.601562 79.054947 9234.630859 81.070457 20959.244141 82.065681 10359.899414 83.086098 39738.90625 85.076569 33551.992188 87.092331 32207.222656 92.552696 7465.779297 93.070297 16490.400391 95.086052 19266.681641 96.081161 9684.597656 99.080887 60119.34375 99.091827 44543.835938 104.695267 3768.828613 110.096748 6494.031738 113.944183 5147.561523 114.091423 13710.428711 121.101357 9555.063477 123.117111 5819.508789 125.132187 7119.254883 126.127518 9491.744141 138.127701 36864.320312 140.143188 17347.433594 141.127075 8397.237305 155.154068 61413.128906 156.138382 22064.544922 169.169754 59443.375 173.164703 25222.5 180.174591 7797.327148 187.179871 6912.984863 197.20105 263889.53125 215.192902 18166.677734 215.211166 344810.21875 215.245132 9210.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016348906 PEPMASS=215.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCN INCHI=InChI=1S/C12H26N2O/c1-2-3-4-7-12(15)8-5-10-14-11-6-9-13/h5,8,12,14-15H,2-4,6-7,9-11,13H2,1H3/b8-5+ INCHIAUX=PHEGFTJXMWUIMN-VMPITWQZSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348906 SCANS=5879 55.055019 2259.487061 56.050369 12805.978516 57.07061 5445.837402 58.06599 6820.404297 60.081638 4220.201172 67.054871 3425.151611 68.05027 2466.710693 69.07061 19177.386719 70.065826 4022.837646 70.471046 2187.792725 71.086258 25539.585938 72.081711 6452.864258 73.076752 331360.28125 74.084389 5458.112793 75.02697 48033.867188 75.092537 13101.649414 78.037827 3145.97168 79.054573 2157.960938 79.349327 1979.726807 80.316277 2156.634521 81.034027 2410.754395 81.070511 12659.631836 82.065773 3651.512207 82.074158 2533.949219 83.08625 12299.294922 85.07653 9049.166992 87.092178 21100.103516 89.107727 5568.300293 92.053162 12178.357422 92.548737 4841.208496 92.554764 3913.999023 93.070328 5938.945801 95.085854 6792.657227 96.081268 2369.629395 97.093658 4858.271484 99.080994 20858.642578 99.091797 13486.491211 100.671707 2105.967285 110.096817 4127.216309 111.020393 2066.753418 113.107857 4065.89502 114.127907 4372.432617 119.262787 1954.233765 125.132362 4980.457031 126.128181 3048.513428 127.122452 3776.991699 128.143036 2549.882812 137.059387 6738.055176 138.063141 14484.401367 138.127914 15476.504883 140.143219 6938.143066 141.126404 5279.60791 155.154114 27891.677734 156.137939 8125.788086 159.18541 65375.949219 169.169449 12310.620117 173.16478 19476.542969 180.173828 3603.759766 187.072693 2238.641113 187.179703 7530.45166 194.388245 2264.054688 197.182327 7199.481934 197.200867 94471.929688 201.176086 2786.561768 215.192383 13869.924805 215.211212 131914.546875 215.246338 39623.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016348907 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H25NO3S/c1-2-3-4-6-11(15)7-5-9-14-12(8-10-18)13(16)17/h5,7,11-12,14-15,18H,2-4,6,8-10H2,1H3,(H,16,17)/b7-5+/t11?,12-/m0/s1 INCHIAUX=YCMNURDWRXWBHW-NNBBPNBPSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348907 SCANS=5880 51.743992 7445.85791 55.055031 55895.242188 56.0504 43007.226562 67.054977 334339.625 67.058067 8076.466797 67.475037 7286.000977 69.067032 6770.275879 69.070679 23531.695312 70.54277 7215.525879 71.05014 7903.521973 71.082558 15645.554688 71.08625 202476.890625 73.011307 14715.200195 73.065811 8206.813477 74.060799 7820.387207 75.02729 10638.793945 79.054863 10024.34668 81.070488 969778.125 81.07402 17080.896484 81.0755 17919.166016 82.065811 66124.03125 83.08593 55484.230469 85.065277 18965.574219 85.089989 9061.285156 87.026718 39615.558594 88.022057 389420.65625 88.026321 6726.756836 88.039848 15288.550781 90.031982 12533.18457 90.037727 489759.5 92.551208 29909.955078 95.086014 36134.058594 96.08094 17465.625 97.101639 34694.339844 99.026123 14896.060547 99.080803 189315.65625 100.021767 8974.4375 101.0298 23899.662109 101.042358 8913.123047 102.037468 21328.166016 102.055267 59440.023438 107.08606 11990.751953 108.081093 22762.646484 110.096649 15585.922852 113.041962 13491.352539 115.058273 10538.033203 116.053047 12153.444336 118.032288 166703.046875 122.108994 27560.884766 123.116898 1832543.875 123.135483 14560.939453 125.041962 17023.193359 128.053162 17972.617188 134.026947 1473415.375 136.042542 681692.1875 139.135468 173064.859375 140.143341 84176.367188 141.127182 1101023.0 142.068802 7481.162598 143.089508 8763.950195 146.02681 17519.019531 147.475891 8711.408203 148.04248 18774.861328 151.103043 13988.419922 152.088486 5580.120605 152.098724 301168.9375 152.143097 42532.527344 156.047852 9962.80957 157.031311 7808.695312 166.158768 45533.65625 169.104034 26734.925781 170.679169 8514.941406 171.119751 56685.984375 174.057709 35550.351562 178.15921 50749.527344 181.559021 9586.441406 195.120224 23168.951172 198.148926 11216.272461 212.126892 6831.561523 212.146362 345721.34375 230.156647 29466.650391 240.140671 40516.984375 258.151917 1170188.75 276.162476 187410.75 276.223724 367955.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016348908 PEPMASS=173.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNN INCHI=InChI=1S/C9H20N2O/c1-2-3-4-6-9(12)7-5-8-11-10/h5,7,9,11-12H,2-4,6,8,10H2,1H3/b7-5+ INCHIAUX=ITUGNCDKXMXOKM-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348908 SCANS=5881 55.055351 164099.25 60.045391 144804.953125 62.780392 105507.273438 66.803322 106715.0 72.045082 1733507.875 72.077339 161016.296875 72.081482 5465212.0 92.550293 224888.5 92.625603 109982.9375 93.901703 102226.84375 113.107597 2565257.0 114.075111 459951.4375 114.09156 63184240.0 114.104469 276222.34375 114.108238 443349.9375 117.213448 122527.960938 131.117844 45093516.0 131.138229 302705.96875 155.11795 1085652.25 156.737381 119820.515625 173.128296 12452447.0 173.164352 387445.125 180.394638 126957.789062 181.354462 124025.070312 189.569672 121880.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016348909 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNN INCHI=InChI=1S/C9H20N2O/c1-2-3-4-6-9(12)7-5-8-11-10/h5,7,9,11-12H,2-4,6,8,10H2,1H3/b7-5+ INCHIAUX=ITUGNCDKXMXOKM-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348909 SCANS=5882 54.034679 2844.466064 55.054939 6926.311523 56.050228 3868.888184 57.045319 4109.020996 57.070629 4562.323242 57.777962 1633.225464 58.029541 1539.603027 59.06105 2414.409912 65.978653 1649.828491 67.054802 7040.786133 68.049973 2305.979248 69.067337 1775.974854 69.070663 30826.751953 70.065781 2260.401855 71.061043 11654.770508 71.086273 119718.484375 71.089973 1435.116699 72.044998 2653.368408 72.081337 4103.458008 75.027077 22296.039062 76.026192 5328.635254 76.030212 18653.660156 77.022743 4450.791992 79.054626 3406.762451 81.066277 2093.998779 81.070534 23464.300781 82.065842 10761.09375 82.069778 2008.259277 83.086182 18734.126953 84.081253 1714.010132 85.07653 3975.604248 86.060463 3821.889404 86.096909 8370.711914 92.053284 5541.861328 92.548698 4065.286377 93.056793 4907.587891 93.070129 3505.559326 93.381912 1680.554077 95.085876 6081.709473 96.081169 12931.857422 97.101418 3407.718262 99.080879 91883.726562 99.090851 3083.358887 100.107536 1684.438599 100.112633 17928.009766 101.107819 2840.083008 110.096672 4678.079102 112.112534 2830.87915 113.107567 2647.517578 114.091621 48405.226562 114.127853 14315.567383 115.09478 8155.350586 123.116753 7030.195801 126.127693 3474.438232 128.070175 1788.685303 128.1073 18893.755859 128.117096 2646.833984 128.143341 7422.197266 131.117874 29238.892578 132.121613 8758.566406 136.112213 3746.970459 138.127853 11938.422852 138.828384 1732.575073 141.126846 5336.039062 145.13382 3278.873779 155.154068 80498.789062 173.127213 11387.635742 173.140228 6441.16748 173.164658 122009.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016348910 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNN INCHI=InChI=1S/C9H20N2O/c1-2-3-4-6-9(12)7-5-8-11-10/h5,7,9,11-12H,2-4,6,8,10H2,1H3/b7-5+ INCHIAUX=ITUGNCDKXMXOKM-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348910 SCANS=5883 51.10696 12792.496094 52.671211 13156.53418 52.706169 12288.389648 53.899521 10600.760742 60.226799 11371.391602 63.708569 11283.803711 71.086342 26380.007812 72.045067 216851.796875 72.077377 21605.6875 72.081497 817757.375 72.08567 22016.46875 81.070358 15992.923828 92.550903 46884.910156 99.080437 20867.373047 100.112587 31684.541016 113.107597 362540.875 114.075104 57421.15625 114.091591 8983597.0 114.104858 44335.617188 114.108139 63642.886719 114.113167 24448.199219 114.127617 38690.953125 128.106995 37028.5625 131.117874 6498892.0 131.138138 48544.199219 155.117706 147426.515625 155.15387 44729.421875 173.128326 1685150.25 173.164032 208650.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016348911 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNN INCHI=InChI=1S/C9H20N2O/c1-2-3-4-6-9(12)7-5-8-11-10/h5,7,9,11-12H,2-4,6,8,10H2,1H3/b7-5+ INCHIAUX=ITUGNCDKXMXOKM-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348911 SCANS=5884 52.968159 2104.786621 55.054932 10263.40332 56.050251 4255.256348 57.045422 6307.82373 57.070549 1907.200806 59.060902 2339.716553 67.054863 7107.539551 68.050056 2995.973145 69.067307 3371.498291 69.070679 42704.671875 70.066116 2361.011719 71.061127 13365.282227 71.086273 123947.179688 71.090263 5340.675293 72.045227 3254.657227 72.081322 7526.62793 75.027 21424.947266 76.026283 4649.722168 76.03022 12717.415039 77.022751 6044.55127 79.054871 4315.446777 81.070503 25549.109375 82.065712 10888.044922 83.086067 19213.179688 85.076553 4094.26416 85.699593 2466.448242 86.060654 2439.515137 86.09684 8079.187988 92.053146 4238.325684 92.548058 2550.060303 92.553062 4072.907471 93.070473 7533.705078 95.085831 6573.15625 96.081223 10872.384766 97.101334 3269.283203 99.080872 102614.796875 100.112396 18281.675781 101.10759 2895.893311 101.461212 2506.659912 103.382172 2648.974609 109.10096 2658.750488 110.096443 3266.057373 114.091621 56005.140625 114.127983 18316.582031 115.094856 6737.68457 116.42057 2723.681396 121.100861 2492.49585 121.193283 2194.743164 123.116669 9081.980469 126.127571 5295.613281 128.107162 16513.802734 128.143356 12281.686523 131.108826 3076.911377 131.117981 45132.214844 132.121246 5678.973145 136.112595 2692.993896 138.127762 15858.650391 141.127274 8360.996094 155.154099 94735.765625 156.051468 2789.764404 160.466721 2112.014893 173.127792 13594.256836 173.141144 5139.784668 173.164673 137870.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016348912 PEPMASS=266.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H27N3O/c1-3-4-5-7-15(19)8-6-10-18(2)11-9-14-12-16-13-17-14/h6,8,12-13,15,19H,3-5,7,9-11H2,1-2H3,(H,16,17)/b8-6+ INCHIAUX=QFWUQCXKTWGAQT-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348912 SCANS=5885 50.860161 8017.288086 50.933891 7748.319336 53.913811 8109.019043 55.848751 7649.031738 62.052292 10441.09668 68.050194 17813.291016 69.070488 17411.859375 70.615097 8634.866211 71.086243 47143.953125 72.081619 15418.779297 73.928047 8411.589844 74.735527 9540.197266 77.023117 12259.017578 81.070511 22884.052734 82.065666 18864.753906 83.06076 24725.710938 95.060982 31696.929688 96.069191 12623.963867 97.070152 20178.025391 97.076469 417216.3125 99.081062 23137.130859 109.076302 1902022.875 114.09137 76489.492188 118.529793 9495.791992 121.076286 15012.09082 124.08699 291825.28125 126.102638 123546.765625 131.11792 74470.390625 132.122086 10592.378906 136.086685 12806.9375 138.102051 20449.294922 152.143173 96743.523438 162.034592 11665.967773 164.118378 19454.833984 166.158768 10743.893555 170.153717 16093.118164 173.128418 209115.1875 174.131546 16886.640625 175.133224 33927.800781 219.185394 39173.304688 231.185898 34188.171875 246.196899 20605.003906 248.145432 15256.858398 248.157379 42777.5 248.211807 5214765.5 266.159119 13468.347656 266.222443 1075986.375 266.254395 48354.050781 276.412903 10078.270508 END IONS BEGIN IONS TITLE=CCMSLIB00016348913 PEPMASS=266.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H27N3O/c1-3-4-5-7-15(19)8-6-10-18(2)11-9-14-12-16-13-17-14/h6,8,12-13,15,19H,3-5,7,9-11H2,1-2H3,(H,16,17)/b8-6+ INCHIAUX=QFWUQCXKTWGAQT-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348913 SCANS=5886 50.873669 1479.05188 68.050034 3407.230469 71.086243 4487.039551 81.070412 10097.070312 83.060753 3620.234863 84.080978 2488.973145 92.549187 4313.908203 92.554207 3462.0 96.389717 1849.508423 97.070236 2516.269775 97.0765 47367.546875 99.080849 2221.470215 109.076317 235478.109375 109.082787 3650.579346 110.084 3114.005615 114.091301 6008.070312 120.080757 2662.868652 121.075401 2082.177002 124.086922 37427.5625 126.102348 14284.154297 130.0858 4740.46875 131.117615 8326.947266 138.103149 3526.390625 142.08638 4872.366211 152.142883 10283.696289 161.7117 2218.573975 164.602905 1901.54541 212.006516 2422.30542 219.185516 4254.358887 231.185333 5206.514648 246.196075 2555.368896 248.211792 648938.75 266.147461 14334.741211 266.179016 4423.44873 266.222412 145697.90625 266.252838 3637.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016348914 PEPMASS=266.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H27N3O/c1-3-4-5-7-15(19)8-6-10-18(2)11-9-14-12-16-13-17-14/h6,8,12-13,15,19H,3-5,7,9-11H2,1-2H3,(H,16,17)/b8-6+ INCHIAUX=QFWUQCXKTWGAQT-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348914 SCANS=5887 51.61639 1325.229614 58.36874 1700.553589 71.086258 1973.578979 82.06588 1846.86731 82.426514 1779.191284 92.551117 2409.298096 97.076401 14494.546875 109.076317 73860.554688 124.086601 9359.254883 126.102364 3049.058838 131.117462 2690.151855 143.123413 2269.115234 144.69577 2045.122192 152.143417 3286.4021 243.387863 2585.099609 248.211792 203408.875 266.146881 5878.731934 266.222382 45707.375 274.070221 2145.106689 END IONS BEGIN IONS TITLE=CCMSLIB00016348915 PEPMASS=310.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H27N3O3/c1-3-4-5-7-14(20)8-6-9-18-15(16(21)22)10-13-11-17-12-19(13)2/h6,8,11-12,14-15,18,20H,3-5,7,9-10H2,1-2H3,(H,21,22)/b8-6+/t14?,15-/m0/s1 INCHIAUX=DNLMVAJBYAJNDS-OYYPIKFBSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348915 SCANS=5888 62.408619 1816.450195 74.383812 2045.08374 92.551804 8181.889648 95.060448 2981.491699 96.068611 9964.324219 97.076431 19975.041016 109.076271 23342.357422 110.071281 3281.30542 111.252563 1977.164917 121.075851 5884.164062 124.087059 30341.173828 125.094749 7049.23584 131.117798 2645.723877 133.076294 3615.713867 135.091553 4507.316895 136.086975 3119.799072 138.102036 4108.373047 147.091568 8488.481445 150.127991 5281.365234 153.065781 5394.51416 161.106934 4695.33252 174.013901 6223.04541 175.123001 3011.818115 180.076019 13809.025391 190.158783 6288.111816 194.092285 9057.486328 196.13327 2561.351807 205.169937 4611.52832 218.177368 39324.15625 219.185165 8525.905273 223.01413 2422.443115 231.185394 8777.554688 246.196671 3768.873047 247.180405 6609.788574 248.211456 40297.527344 292.201477 132730.625 292.235962 3792.738525 310.214386 16356.77832 310.243683 3782.037842 326.794312 2368.171631 END IONS BEGIN IONS TITLE=CCMSLIB00016348916 PEPMASS=271.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCNC(C)=O INCHI=InChI=1S/C15H30N2O2/c1-3-4-5-9-15(19)10-8-12-16-11-6-7-13-17-14(2)18/h8,10,15-16,19H,3-7,9,11-13H2,1-2H3,(H,17,18)/b10-8+ INCHIAUX=ORRUJTRPMILSHX-CSKARUKUSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348916 SCANS=5889 50.748852 1749.967041 59.547661 1717.922974 64.055878 1779.980957 67.054863 3847.089355 69.070412 4373.582031 70.062202 2406.349365 70.065857 46524.863281 71.086037 6834.712891 72.045013 8822.736328 72.081467 16810.912109 73.659172 1713.600708 81.033752 2386.145264 81.070419 3530.528809 82.163223 1825.317505 84.081146 3285.191895 92.548973 2734.104004 92.554024 2723.374512 99.080551 2546.717529 103.122917 5405.422363 110.096527 6541.143066 112.068413 4157.928711 112.075897 59614.628906 114.083427 4724.34082 114.091583 133664.34375 119.77697 2088.963623 122.071297 3176.846924 123.116737 3541.193604 131.117783 22154.480469 140.143356 17162.101562 144.100876 2293.626221 151.12326 2244.825684 169.133347 3369.044922 194.190186 121017.195312 201.176086 2486.636719 211.216888 2816.331299 216.301254 2243.981934 253.226974 558853.625 254.284042 6194.696289 271.163361 3836.443604 271.234161 23234.318359 271.309784 2283.705566 END IONS BEGIN IONS TITLE=CCMSLIB00016348917 PEPMASS=288.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCNC(C)=O INCHI=InChI=1S/C15H30N2O2/c1-3-4-5-9-15(19)10-8-12-16-11-6-7-13-17-14(2)18/h8,10,15-16,19H,3-7,9,11-13H2,1-2H3,(H,17,18)/b10-8+ INCHIAUX=ORRUJTRPMILSHX-CSKARUKUSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348917 SCANS=5890 55.05521 3291.545654 66.68438 2517.328369 69.070648 15443.287109 70.065857 101311.203125 72.044998 6479.508301 72.081367 15284.749023 83.085968 11601.950195 84.080994 4200.619629 85.076523 10353.827148 87.09211 9907.238281 99.092087 8921.728516 112.075951 135689.796875 112.082314 2149.939209 114.083389 5076.111816 114.091599 133416.671875 114.097923 1851.496948 116.107407 3249.119873 119.554878 2665.728027 120.119453 2470.197998 129.101913 7245.673828 129.822617 2447.274414 131.11824 5996.686035 137.059753 5362.231445 140.143234 98527.382812 142.158966 27379.976562 143.143677 3182.47168 145.120499 3302.080078 146.128693 71451.109375 155.154144 8231.65332 157.16983 41659.597656 158.128555 7750.503418 175.180298 4225.486816 189.802094 2879.93335 202.782883 2464.372559 205.191422 6517.519531 211.216736 30514.394531 229.226791 4808.170898 237.478882 2381.465332 242.223007 4681.512695 253.227661 7399.527344 270.253601 673633.0 288.159241 3260.34082 288.197571 10204.848633 288.264099 880652.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016348918 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCN INCHI=InChI=1S/C13H28N2O/c1-2-3-4-8-13(16)9-7-12-15-11-6-5-10-14/h7,9,13,15-16H,2-6,8,10-12,14H2,1H3/b9-7+ INCHIAUX=DMEKSVSRXJDMPH-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348918 SCANS=5891 55.05505 10414.384766 56.05022 9399.25293 57.045601 42106.871094 57.070709 34485.886719 59.06105 10002.458008 67.054863 17254.023438 68.050011 8494.12793 69.070618 65362.707031 70.06575 37177.949219 71.061081 23689.646484 71.086189 10493.529297 72.081497 39703.242188 73.076553 16412.169922 74.097 14370.696289 75.026863 20021.119141 76.030312 4889.503906 76.166061 4687.898926 79.054764 14043.495117 81.070503 68190.945312 82.06562 17862.673828 82.07386 24513.974609 83.086029 30179.587891 84.081223 7243.131348 85.07666 25597.78125 86.097023 25319.478516 87.088127 4637.641113 87.092293 48028.753906 89.107727 18083.996094 92.552803 12591.52832 93.07045 36785.992188 95.085953 35168.222656 96.080994 20910.851562 97.101349 8297.650391 99.081367 8886.15918 99.091957 56355.921875 100.112198 12659.646484 101.100838 6949.263672 101.107689 212107.765625 103.123306 5536.074219 109.101242 6176.641113 110.096786 10541.196289 112.112137 16856.738281 113.107559 452107.625 113.113426 7381.019043 113.115829 5937.624512 120.304527 4141.606445 121.101303 18569.001953 121.723549 4282.25 123.116829 42424.566406 124.112129 6531.334473 126.127823 79449.929688 127.122993 50421.359375 138.127518 161569.28125 138.135864 7629.788574 139.111099 4864.82959 140.143219 168176.421875 141.127136 211760.5 141.138382 120770.523438 142.158752 17833.796875 145.133362 4564.838867 153.138977 8529.107422 155.154068 603771.75 159.171997 7251.111328 159.18541 240692.125 168.174332 7755.317871 173.164658 311297.5 173.200531 30242.835938 182.190765 8767.660156 183.184677 29295.5625 187.216141 15121.555664 194.190109 5979.668945 197.201019 5411.241211 201.195816 15528.258789 211.216599 1295201.25 211.258362 11040.706055 229.227249 746041.6875 229.261948 173453.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016348919 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCN INCHI=InChI=1S/C13H28N2O/c1-2-3-4-8-13(16)9-7-12-15-11-6-5-10-14/h7,9,13,15-16H,2-6,8,10-12,14H2,1H3/b9-7+ INCHIAUX=DMEKSVSRXJDMPH-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348919 SCANS=5892 56.050091 2331.830566 57.070621 6234.172363 57.854019 1763.307373 59.05835 1892.120117 59.061199 27506.277344 61.076591 2546.37207 69.070503 7402.871582 70.065773 7543.176758 71.060997 5219.267578 71.086128 4624.112793 72.081467 2594.108398 74.097069 4801.626953 76.235123 1659.233643 81.070374 5682.73877 82.065613 2284.540527 83.085991 5132.210449 87.086769 4610.732422 87.092216 135413.234375 87.096512 1808.866821 87.097847 2643.585938 88.099854 4578.068359 88.171997 2027.695312 89.107643 2878.6521 92.55336 2128.244873 98.781036 2210.905029 99.080833 9156.28418 99.092033 2270.095215 101.107422 4478.387207 112.562477 1759.166626 113.107407 8005.805176 114.091454 7517.151367 123.116966 2183.68457 131.117859 9538.210938 138.127411 8189.821777 140.143555 2226.646973 141.127197 4319.312988 149.993515 1639.988647 155.154037 19715.228516 156.137161 2206.05127 159.18541 3243.014648 173.16449 11378.481445 185.200394 2368.173828 188.183304 2429.856934 211.197174 9149.790039 211.216721 39332.28125 222.753983 2157.763428 229.190842 3491.354492 229.208008 6814.562988 229.227173 49447.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016348920 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCN INCHI=InChI=1S/C13H28N2O/c1-2-3-4-8-13(16)9-7-12-15-11-6-5-10-14/h7,9,13,15-16H,2-6,8,10-12,14H2,1H3/b9-7+ INCHIAUX=DMEKSVSRXJDMPH-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch5_P5_D8.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348920 SCANS=5893 56.05032 46878.917969 57.045479 29454.271484 57.07074 126785.796875 59.058411 35867.425781 59.061241 602624.125 67.055153 25801.699219 68.050331 18937.859375 69.070648 127393.609375 70.06588 157892.625 71.086281 155019.625 72.081558 34370.992188 74.09716 94314.742188 75.026894 37561.660156 79.054848 27953.083984 81.070351 43272.792969 82.065659 36682.921875 83.086151 50433.226562 87.092247 2576923.0 88.100151 42404.164062 89.108032 46342.964844 92.549454 38644.539062 93.070587 30967.951172 95.086212 50442.011719 96.081223 20556.214844 99.080742 194538.28125 99.091728 17828.042969 101.10778 84258.351562 110.097183 18484.660156 113.10759 107794.273438 123.117119 20138.605469 136.184784 17693.351562 138.127609 155354.015625 140.142944 30655.998047 141.127457 57260.316406 155.154266 390409.9375 156.138748 64562.15625 159.185425 28648.351562 173.16452 244707.09375 211.216568 428713.25 229.191925 32298.757812 229.227173 548616.875 249.976089 21337.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016348921 PEPMASS=306.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCP(=O)(O)O INCHI=InChI=1S/C15H32NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-20(17,18)19/h11-12,16H,2-10,13-15H2,1H3,(H2,17,18,19) INCHIAUX=YAXZEMGKAIXEJO-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348921 SCANS=5894 55.05513 83064.609375 57.07069 50824.082031 67.054909 8168.054199 69.067093 16650.509766 69.070618 237430.5625 69.074417 9552.519531 71.086349 17240.509766 80.974709 30728.076172 83.086143 273360.53125 84.640106 8568.935547 85.101784 18581.03125 92.554176 21044.839844 97.005272 73188.40625 97.101578 236350.390625 98.000076 13340.757812 98.984482 33385.519531 103.088173 8031.948242 105.070297 15019.165039 105.709976 8212.837891 108.020981 51701.792969 109.00518 1346675.0 111.117142 70067.882812 121.065033 17935.380859 124.016159 21897.246094 125.13308 10973.972656 126.007011 24922.619141 126.012192 80735.578125 126.016159 67048.960938 126.031509 10417971.0 126.046997 43457.390625 126.05085 66685.703125 126.056458 23229.388672 126.061707 14019.342773 126.072678 11679.370117 127.015503 14696.057617 128.250214 8240.970703 138.031342 65207.496094 138.102539 12634.915039 148.529266 8813.140625 201.561478 8075.109863 210.221924 26807.423828 306.218689 2219097.5 306.28891 56034.84375 306.306641 56926.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016348922 PEPMASS=332.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21(23)24)19-16-13-12-14-17-19/h11-17,20,22H,2-10,18H2,1H3,(H,23,24) INCHIAUX=KSEMVLGFCOVDFV-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348922 SCANS=5895 53.039619 4782.730469 55.055111 138693.828125 55.057812 8059.199707 56.432991 4247.333496 57.07077 96828.117188 67.055069 14948.333008 67.327766 5337.381348 69.067581 5712.057129 69.070618 356530.96875 70.066116 5605.003906 71.050209 9520.202148 71.086349 53321.746094 74.955437 4810.554199 77.039543 7092.295898 79.05481 33211.3125 81.070396 28063.324219 83.063171 9983.428711 83.086121 442376.09375 85.101807 44481.414062 86.060593 14173.380859 87.044662 16754.818359 91.054939 5660.886719 92.550301 4525.826172 95.049583 7397.184082 95.085968 30370.183594 97.101624 450827.09375 97.683113 4415.455078 98.060463 68562.375 104.049522 10123.308594 104.071037 38503.417969 106.06543 289002.25 107.049454 136208.4375 109.101624 24040.966797 111.117081 157282.078125 115.054588 9249.935547 116.070892 103914.1875 117.070007 7840.297363 118.065483 21628.732422 122.060257 19586.902344 123.037323 5538.706543 123.044159 187750.5 123.11734 8986.188477 125.132423 39850.605469 129.069916 13541.625977 131.040329 5822.773438 131.048874 28678.185547 132.044312 20609.660156 132.064972 27156.564453 133.031189 5084.006836 133.06427 9218.96582 135.022339 15542.379883 135.043976 2113556.5 135.065125 14999.489258 136.075714 5065.562012 137.059677 59441.757812 137.132248 5500.202637 143.048721 24752.984375 143.085327 14131.920898 145.064896 16455.818359 146.059921 13178.93457 147.044388 32804.671875 147.079865 7909.899414 149.059647 311542.65625 150.054901 160333.421875 151.062744 277115.5625 151.074249 12194.142578 152.07048 1406426.375 152.07988 25920.226562 156.174393 19887.578125 157.064285 44317.648438 157.100433 7106.064941 159.080841 11437.688477 161.059494 809387.125 162.067001 7270.839355 163.062729 6485.258789 163.075195 74017.101562 164.070343 190165.796875 164.084488 7861.104004 170.19017 134093.328125 171.080063 55242.929688 173.095428 7467.112305 175.075104 575320.75 176.070297 6509.257324 177.07724 7958.240234 177.091034 17508.955078 184.205826 59460.929688 185.096664 23160.794922 188.083832 8519.091797 189.090836 210586.3125 196.205719 45477.210938 197.189758 81376.921875 198.221039 18907.337891 199.111313 5982.855469 203.105972 63234.71875 210.221619 42596.617188 211.20549 5855.486328 217.120636 14333.056641 269.225281 5164.739746 273.184448 10655.935547 282.242462 91968.578125 286.252869 59030.816406 287.200165 23136.058594 297.220276 13026.950195 300.251434 18795.144531 303.230774 12354.139648 304.230621 8863.380859 304.26297 112564.445312 314.267639 30481.607422 315.231384 705427.125 315.265381 12594.942383 326.90155 4985.939453 332.255402 3410560.25 332.340363 29508.777344 332.360809 20460.328125 340.048553 5276.901855 340.098145 4724.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016348923 PEPMASS=371.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C24H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27-2)19-23(21)24/h12-15,19-20,25-26H,3-11,16-18H2,1-2H3 INCHIAUX=RLNXBLHCLGWSNX-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348923 SCANS=5896 55.05489 9342.147461 57.07048 11368.882812 60.056099 10616.470703 69.070602 41524.695312 70.065826 4802.634766 71.086029 8629.586914 81.070236 4957.085449 83.086113 43358.832031 84.081352 283349.9375 84.086418 4509.756348 85.065002 8690.916016 85.101517 8383.098633 86.060333 11193.480469 86.071587 4669.113281 86.096916 46743.203125 92.547592 10182.383789 92.553864 30631.205078 97.096237 5260.891602 97.101639 67745.804688 99.092087 33747.367188 100.330727 4313.821289 106.846046 4413.284668 111.091751 17901.509766 111.116829 28136.603516 112.075882 42070.253906 114.09111 5799.550293 125.13237 9005.805664 126.10276 78215.734375 127.086533 64694.128906 127.494057 4368.951172 128.11824 140326.390625 130.085999 19756.726562 131.072372 10431.65332 136.086578 8261.324219 137.332275 4135.60791 142.032974 9285.700195 143.072601 17053.550781 144.081497 55141.226562 144.113022 799553.5 148.075607 47504.109375 152.037354 7992.923828 154.032593 39307.476562 154.085907 15239.332031 154.097382 38669.742188 155.081161 6802.390137 158.097046 7867.170898 159.067551 67450.6875 160.075623 99598.984375 161.083389 9532.858398 162.077316 11622.463867 162.091141 446411.96875 162.10498 12643.376953 170.0961 27261.115234 172.096329 72719.601562 172.108444 50390.6875 174.059311 23359.609375 174.091187 3067776.0 184.075165 6418.466309 186.091446 24206.478516 187.122696 7884.542969 188.106979 22326.515625 189.102341 18722.964844 198.090927 7808.851074 200.106842 27673.242188 200.237839 16108.705078 210.200668 8072.198242 210.205185 7561.424805 210.221344 547874.0625 212.236893 28324.396484 213.115829 5688.163086 214.122742 23709.851562 224.237839 6323.832031 240.233215 15046.108398 266.256042 6225.269531 266.283966 196661.109375 268.266937 20430.34375 268.299438 381499.625 293.295868 21938.958984 294.277344 6194.54834 308.306122 33588.695312 309.290619 5940.049805 310.252716 9035.81543 310.32135 43635.464844 311.305328 139874.609375 311.340576 7009.453125 312.235443 6557.604004 312.259155 4374.39502 312.289276 270344.78125 322.224762 13012.511719 324.229095 5553.528809 327.347321 63484.894531 329.316315 6818.786133 335.318298 6058.549316 339.280518 17325.380859 342.278809 7805.717285 353.328003 6050.449219 354.278442 239162.84375 354.314423 54762.25 371.238953 19805.308594 371.339783 2272447.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348924 PEPMASS=371.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C24H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27-2)19-23(21)24/h12-15,19-20,25-26H,3-11,16-18H2,1-2H3 INCHIAUX=RLNXBLHCLGWSNX-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:2384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348924 SCANS=5897 55.631371 2423.128418 81.285057 2093.769775 84.081299 2997.233887 87.768547 1964.993652 90.759537 2058.743408 90.97686 2438.149658 91.20887 1937.754883 92.550568 3780.280273 96.861679 2240.086426 132.394852 2231.572998 144.112961 5176.663086 152.180099 2667.501465 160.075134 6307.036621 162.091431 12073.99707 174.076263 4888.45752 174.09111 75568.625 210.221466 21492.103516 312.291809 3260.867188 319.999695 2707.242676 330.211761 6918.69043 354.278198 8556.94043 371.303406 23396.880859 371.344635 30593.017578 381.070862 2563.983398 END IONS BEGIN IONS TITLE=CCMSLIB00016348925 PEPMASS=311.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCCNC(=N)N INCHI=InChI=1S/C18H38N4/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-22-18(19)20/h11-12,21H,2-10,13-17H2,1H3,(H4,19,20,22) INCHIAUX=QZKQGBRABLSPGH-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348925 SCANS=5898 55.055241 140292.875 57.070702 93415.554688 60.05645 269999.25 63.066029 31140.378906 69.070641 389280.1875 70.061974 55535.386719 70.065857 1430854.875 71.086311 31848.427734 72.08149 1980823.375 72.084442 28180.509766 77.759399 24387.126953 77.827766 34852.160156 83.060913 116544.40625 83.086113 584554.4375 84.064262 34284.894531 84.081306 103927.59375 92.550232 40160.535156 95.060837 187770.890625 96.064209 65129.007812 97.076408 660041.125 97.082359 52258.050781 97.101624 440134.125 111.116852 133719.8125 112.087044 292643.21875 113.090607 127390.335938 114.086372 77983.59375 114.102783 11288147.0 124.087112 96103.210938 125.090797 47021.957031 131.129364 27892.912109 185.209991 47244.507812 211.224213 29949.996094 252.213715 98859.320312 252.247101 170190.3125 252.268112 15038370.0 286.914124 26885.207031 293.277649 153522.40625 294.260864 46445.320312 294.290131 363089.03125 310.546082 28166.318359 311.286591 2154844.75 311.317169 13044712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348926 PEPMASS=311.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(=N)NCCCCN INCHI=InChI=1S/C18H38N4/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-18(20)22-17-14-12-15-19/h11,13H,2-10,12,14-17,19H2,1H3,(H3,20,21,22) INCHIAUX=JJNSEEOALRPGAI-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348926 SCANS=5899 55.055241 140292.875 57.070702 93415.554688 60.05645 269999.25 63.066029 31140.378906 69.070641 389280.1875 70.061974 55535.386719 70.065857 1430854.875 71.086311 31848.427734 72.08149 1980823.375 72.084442 28180.509766 77.759399 24387.126953 77.827766 34852.160156 83.060913 116544.40625 83.086113 584554.4375 84.064262 34284.894531 84.081306 103927.59375 92.550232 40160.535156 95.060837 187770.890625 96.064209 65129.007812 97.076408 660041.125 97.082359 52258.050781 97.101624 440134.125 111.116852 133719.8125 112.087044 292643.21875 113.090607 127390.335938 114.086372 77983.59375 114.102783 11288147.0 124.087112 96103.210938 125.090797 47021.957031 131.129364 27892.912109 185.209991 47244.507812 211.224213 29949.996094 252.213715 98859.320312 252.247101 170190.3125 252.268112 15038370.0 286.914124 26885.207031 293.277649 153522.40625 294.260864 46445.320312 294.290131 363089.03125 310.546082 28166.318359 311.286591 2154844.75 311.317169 13044712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348927 PEPMASS=357.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16(17(23)24)13-15-25-22-18(19)20/h11-12,16,21H,2-10,13-15H2,1H3,(H,23,24)(H4,19,20,22)/t16-/m0/s1 INCHIAUX=FHBGHGMGUMPJCX-INIZCTEOSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348927 SCANS=5900 53.108521 3353.371094 53.724628 3596.194092 55.052959 4860.450195 55.055161 56128.78125 56.047829 5287.040527 56.050331 49198.082031 57.070751 28603.865234 58.04097 17217.548828 60.056492 39781.390625 62.514599 3660.565918 66.712959 4437.423828 69.067108 9323.907227 69.070633 134257.28125 69.074379 5842.711426 70.065857 50627.261719 71.08622 11013.077148 72.041153 10186.176758 72.04509 204971.3125 72.081581 11157.477539 74.024422 8706.407227 74.060791 32727.71875 76.051224 451056.5625 76.054916 6762.066406 76.05574 8778.523438 81.070587 7578.160645 81.1474 4594.592773 83.081161 8917.09375 83.086113 140789.015625 84.056137 10534.746094 84.081306 44634.402344 85.101677 9872.907227 86.060509 13824.067383 89.319473 5981.071777 92.550636 27275.871094 94.900787 4350.772949 95.085663 7415.323242 96.081642 8532.912109 97.076233 6168.386719 97.101578 139631.4375 98.071701 5211.635742 102.055344 81608.007812 102.066231 6835.620605 106.061432 5958.782715 110.096252 4683.537109 111.116997 49353.640625 112.08725 20662.955078 114.055038 10194.126953 114.066994 23832.300781 114.102814 140533.765625 115.104118 9885.873047 116.071007 8962.697266 116.081886 107414.539062 116.089447 8065.184082 117.065826 7376.000488 118.050011 1508119.625 118.067177 9977.602539 120.065628 88929.382812 125.132797 5367.98584 126.10199 4626.060059 128.118179 8193.010742 130.04985 5523.297363 130.097626 16682.855469 131.078339 4544.208008 131.092606 48556.585938 132.065414 49863.914062 132.076599 13171.856445 135.076248 46838.578125 140.098694 13260.466797 142.060928 5680.231934 144.081055 8801.873047 144.112915 20911.46875 154.133362 5751.527344 157.125229 52052.328125 158.092468 38904.121094 159.075485 4310.465332 159.087601 64922.796875 159.102386 5962.937012 160.043549 29792.359375 160.050186 20197.935547 160.071472 4180259.75 160.099075 26068.361328 169.572174 5482.362305 176.089722 7685.85498 177.086395 14206.103516 177.097992 664587.8125 195.941818 4647.54541 196.205887 66141.664062 198.221222 10767.996094 210.218994 4386.853027 221.200607 10946.130859 226.252518 19461.945312 234.715973 9187.458008 236.236893 1372916.0 236.285995 8879.636719 238.228287 60728.253906 238.251312 8793.783203 240.243591 19406.699219 249.010193 5227.530273 252.268127 62918.320312 254.283813 88718.765625 256.238098 102340.023438 266.283844 7013.13623 282.242279 251419.3125 297.289001 6781.69043 298.237366 24666.625 298.273712 148328.890625 298.309631 39226.769531 311.274689 43116.757812 311.308563 8543.81543 312.262024 13291.678711 315.266388 6960.757812 316.27298 5256.219238 334.155487 5553.77002 335.154724 5296.717773 339.272644 26831.058594 339.32959 74189.492188 340.260345 24472.191406 340.805603 14059.557617 354.311737 7156.588867 357.193054 19539.433594 357.211212 12452.499023 357.285065 2951406.5 357.320099 173928.09375 357.358978 58161.3125 357.376465 15035.088867 END IONS BEGIN IONS TITLE=CCMSLIB00016348928 PEPMASS=357.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-18(20)22-25-15-13-16(19)17(23)24/h11-12,16H,2-10,13-15,19H2,1H3,(H,23,24)(H3,20,21,22)/t16-/m0/s1 INCHIAUX=DUQYBZUFZXIWFD-INIZCTEOSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348928 SCANS=5901 53.108521 3353.371094 53.724628 3596.194092 55.052959 4860.450195 55.055161 56128.78125 56.047829 5287.040527 56.050331 49198.082031 57.070751 28603.865234 58.04097 17217.548828 60.056492 39781.390625 62.514599 3660.565918 66.712959 4437.423828 69.067108 9323.907227 69.070633 134257.28125 69.074379 5842.711426 70.065857 50627.261719 71.08622 11013.077148 72.041153 10186.176758 72.04509 204971.3125 72.081581 11157.477539 74.024422 8706.407227 74.060791 32727.71875 76.051224 451056.5625 76.054916 6762.066406 76.05574 8778.523438 81.070587 7578.160645 81.1474 4594.592773 83.081161 8917.09375 83.086113 140789.015625 84.056137 10534.746094 84.081306 44634.402344 85.101677 9872.907227 86.060509 13824.067383 89.319473 5981.071777 92.550636 27275.871094 94.900787 4350.772949 95.085663 7415.323242 96.081642 8532.912109 97.076233 6168.386719 97.101578 139631.4375 98.071701 5211.635742 102.055344 81608.007812 102.066231 6835.620605 106.061432 5958.782715 110.096252 4683.537109 111.116997 49353.640625 112.08725 20662.955078 114.055038 10194.126953 114.066994 23832.300781 114.102814 140533.765625 115.104118 9885.873047 116.071007 8962.697266 116.081886 107414.539062 116.089447 8065.184082 117.065826 7376.000488 118.050011 1508119.625 118.067177 9977.602539 120.065628 88929.382812 125.132797 5367.98584 126.10199 4626.060059 128.118179 8193.010742 130.04985 5523.297363 130.097626 16682.855469 131.078339 4544.208008 131.092606 48556.585938 132.065414 49863.914062 132.076599 13171.856445 135.076248 46838.578125 140.098694 13260.466797 142.060928 5680.231934 144.081055 8801.873047 144.112915 20911.46875 154.133362 5751.527344 157.125229 52052.328125 158.092468 38904.121094 159.075485 4310.465332 159.087601 64922.796875 159.102386 5962.937012 160.043549 29792.359375 160.050186 20197.935547 160.071472 4180259.75 160.099075 26068.361328 169.572174 5482.362305 176.089722 7685.85498 177.086395 14206.103516 177.097992 664587.8125 195.941818 4647.54541 196.205887 66141.664062 198.221222 10767.996094 210.218994 4386.853027 221.200607 10946.130859 226.252518 19461.945312 234.715973 9187.458008 236.236893 1372916.0 236.285995 8879.636719 238.228287 60728.253906 238.251312 8793.783203 240.243591 19406.699219 249.010193 5227.530273 252.268127 62918.320312 254.283813 88718.765625 256.238098 102340.023438 266.283844 7013.13623 282.242279 251419.3125 297.289001 6781.69043 298.237366 24666.625 298.273712 148328.890625 298.309631 39226.769531 311.274689 43116.757812 311.308563 8543.81543 312.262024 13291.678711 315.266388 6960.757812 316.27298 5256.219238 334.155487 5553.77002 335.154724 5296.717773 339.272644 26831.058594 339.32959 74189.492188 340.260345 24472.191406 340.805603 14059.557617 354.311737 7156.588867 357.193054 19539.433594 357.211212 12452.499023 357.285065 2951406.5 357.320099 173928.09375 357.358978 58161.3125 357.376465 15035.088867 END IONS BEGIN IONS TITLE=CCMSLIB00016348929 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-17-15-19-13-14-20(23)21(24)18-19/h11-14,18,22-24H,2-10,15-17H2,1H3 INCHIAUX=DZOXKZMESPCOOO-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348929 SCANS=5902 55.055031 37807.105469 57.070599 48423.351562 65.018791 11297.117188 67.406792 9512.012695 69.070663 130084.898438 71.085953 19496.652344 74.098732 10424.983398 76.126213 13643.62207 77.03904 12749.411133 79.054817 40205.320312 81.986923 10138.644531 83.086067 195249.96875 83.576012 25876.21875 84.520844 10326.733398 85.101761 21554.392578 91.054604 9586.407227 92.551949 51454.890625 97.101509 200322.0 105.070152 2397765.25 105.084923 19007.751953 106.065453 29520.611328 107.049591 108160.484375 111.117058 77882.789062 117.070007 134486.171875 120.080711 31366.519531 121.06501 17903.523438 122.096474 121073.039062 129.663605 9398.832031 134.075104 62287.0625 134.07959 43303.722656 134.096298 8655390.0 134.113266 45938.117188 134.117554 62983.53125 134.123199 18590.697266 135.0439 565415.0 135.054352 20928.255859 137.059738 134152.234375 149.059387 17256.0 151.075516 25121.972656 152.070145 13899.15918 154.085831 24521.580078 163.074188 15732.046875 174.091766 31849.310547 176.064087 21994.748047 177.091415 14530.125977 198.221497 30653.023438 200.237076 225523.953125 210.22142 28114.587891 268.972961 11124.355469 288.267914 587560.0625 302.2836 3699768.75 308.906921 13160.862305 334.179932 24101.753906 334.196991 14327.274414 334.27359 1105004.875 334.309509 11480188.0 334.376373 66918.421875 334.392761 90755.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016348930 PEPMASS=334.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-17-15-19-13-14-20(23)21(24)18-19/h11-14,18,22-24H,2-10,15-17H2,1H3 INCHIAUX=DZOXKZMESPCOOO-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348930 SCANS=5903 50.264141 111329.242188 55.055111 780341.75 57.070721 770086.9375 65.835327 118702.773438 69.070587 2288467.75 71.086166 439582.40625 77.039391 218559.046875 79.054787 1022161.6875 83.086098 3385342.75 83.575691 206453.203125 84.081299 130828.421875 85.101753 487077.9375 86.696419 147440.0625 91.054993 226511.46875 91.405708 117451.132812 92.548752 422110.96875 92.555023 307371.4375 95.049454 246562.609375 97.101562 3015193.25 105.05558 289877.34375 105.070183 43070716.0 106.065224 727485.875 107.049423 3052540.5 111.11705 1032953.5625 112.859497 112570.117188 117.069969 2563532.5 120.081062 459781.84375 122.096443 1531903.75 124.789818 125367.859375 125.132668 173091.375 134.07515 840534.1875 134.079529 590555.25 134.096329 123583256.0 134.113266 726489.375 134.117279 890929.125 134.12355 327703.53125 135.043915 13168610.0 137.059631 2267149.0 149.05954 255384.09375 150.284393 138946.265625 151.075089 653425.1875 152.070236 442841.9375 154.086197 380193.15625 177.090332 141483.3125 197.449478 157739.625 198.221466 685538.6875 198.613922 132056.875 200.237061 5552798.5 210.221634 536545.0625 212.236496 260671.828125 288.267944 13000946.0 302.211731 358413.5 302.28363 48331948.0 302.355164 385967.6875 317.248199 232666.859375 334.272949 22732826.0 334.309387 131835968.0 334.375702 902756.1875 334.392487 1006792.1875 334.416473 356144.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348931 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCC(=O)O INCHI=InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17(19)20/h11-12,18H,2-10,13-16H2,1H3,(H,19,20) INCHIAUX=XEPPGRZFVVQWNZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348931 SCANS=5904 52.274872 18185.197266 53.998192 16935.533203 55.052559 49821.710938 55.055099 850422.5 55.057789 36086.046875 57.07074 508174.6875 67.006332 22607.728516 67.054947 24050.998047 69.034264 214941.328125 69.070618 2266690.25 71.063606 23813.359375 71.086189 137327.421875 79.076469 60419.355469 81.070511 43441.8125 83.086113 2882541.0 84.045029 161075.703125 85.101784 170297.703125 86.05291 34754.101562 86.060593 2062430.5 87.044579 2749545.5 92.552673 144863.5 97.09243 33317.585938 97.101593 2618460.5 98.060417 203709.859375 102.055344 240992.234375 104.070923 5368231.5 111.109261 26086.611328 111.117073 945068.9375 116.070747 145630.09375 125.1325 134005.015625 126.247833 23498.796875 163.169922 45139.011719 198.221588 46416.984375 242.211639 38121.664062 263.276031 55452.890625 264.886322 27337.339844 266.247925 38986.042969 284.192352 119446.765625 284.207611 86937.625 284.257843 17917610.0 284.323578 111730.085938 284.341156 36172.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016348932 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCC(=O)O INCHI=InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17(19)20/h11-12,18H,2-10,13-16H2,1H3,(H,19,20) INCHIAUX=XEPPGRZFVVQWNZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348932 SCANS=5905 55.052521 9287.546875 55.055119 151143.078125 55.0578 7786.29834 56.750751 3145.428467 57.068001 6261.870117 57.07077 112883.476562 57.073551 7485.890137 67.055069 5438.285645 68.050308 7961.837402 69.034264 30141.673828 69.070633 465206.96875 70.065933 10053.209961 71.063133 11215.171875 71.086258 36988.992188 72.994667 3954.349854 81.070503 11974.717773 83.086128 559877.8125 84.044983 35315.277344 85.101723 38636.785156 86.0606 374719.3125 86.066078 6695.916992 87.044601 541878.75 91.56414 3817.7146 92.554153 9578.639648 95.086311 6813.463867 97.101624 527253.5625 98.055313 2592.588867 98.060417 215494.328125 102.055321 39128.214844 102.092041 7738.249512 104.070938 856074.1875 105.054939 4249.57666 111.109154 4280.921875 111.111328 3089.610107 111.117073 186140.734375 111.124878 7182.322754 111.964409 3696.513428 116.070824 201994.03125 120.047112 4043.824463 125.1325 31657.869141 198.221436 47784.523438 221.793106 4309.589355 238.252426 4687.170898 266.247772 17610.042969 266.30777 3956.474609 284.192627 33068.464844 284.207611 26280.710938 284.257935 4749373.0 284.310822 17880.875 284.32547 37158.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016348933 PEPMASS=292.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1c[nH]cn1 INCHI=InChI=1S/C18H33N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-18-16-20-17-21-18/h11-12,16-17,19H,2-10,13-15H2,1H3,(H,20,21) INCHIAUX=OLGHGZDRJPULMS-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348933 SCANS=5906 54.260281 10199.999023 54.840809 10151.113281 55.055141 92867.148438 57.070721 51226.429688 69.070587 225800.140625 73.066994 36665.652344 73.070824 11126.068359 75.062111 11063.896484 76.4431 11425.707031 81.045853 11488.487305 82.054092 14782.733398 83.060951 1066754.75 83.068283 18990.84375 83.086067 271164.65625 84.081207 19973.949219 84.989807 12212.579102 85.101723 12262.300781 89.820396 11842.950195 92.552658 72715.84375 93.045151 22582.40625 95.060806 1617549.125 97.101517 220388.828125 107.060822 27717.613281 108.078987 16635.927734 109.076309 55357.449219 110.071541 490593.6875 110.079277 14742.083984 111.117233 43152.421875 111.241043 11132.618164 112.087143 2183492.0 124.08696 692787.6875 129.140427 12389.625977 135.091888 28957.296875 163.995789 12749.1875 165.500473 14358.733398 197.76445 11972.155273 198.221069 22171.953125 205.71962 15181.847656 210.221268 432858.625 263.247375 37632.089844 275.248169 209991.1875 290.258514 44585.230469 292.238403 32134.410156 292.274139 13730638.0 292.327423 79528.367188 292.342224 77067.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348934 PEPMASS=369.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H40N4O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-23-18(19(25)26)15-12-14-17-24-20(21)22/h11,13,18,23H,2-10,12,14-17H2,1H3,(H,25,26)(H4,21,22,24)/t18-/m0/s1 INCHIAUX=UJTBKBITVJETGB-SFHVURJKSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348934 SCANS=5907 55.055191 68127.695312 56.050411 14337.458008 56.976082 7738.675781 57.070782 56211.4375 60.056431 123002.539062 69.067078 13801.955078 69.070633 208690.796875 71.086113 20379.505859 73.060822 10308.40625 73.064049 57794.183594 82.06575 11613.782227 83.086113 241693.765625 84.081352 1453855.5 84.086578 23219.648438 85.06543 51691.082031 85.101509 20081.957031 86.071953 19441.818359 86.091568 15203.013672 86.096977 470060.625 86.100906 7622.299316 87.101021 9468.089844 92.328697 24611.869141 92.551613 54375.089844 97.076347 34965.171875 97.101608 215164.671875 98.096901 52790.292969 99.092079 38615.632812 101.095032 229392.640625 102.091507 50663.265625 103.123138 11752.921875 109.076103 31960.650391 111.091782 147095.890625 111.098587 14852.011719 111.11705 67186.84375 112.075996 179197.078125 114.091431 23822.285156 119.145287 10199.782227 124.08683 65233.644531 125.090431 13440.836914 125.132591 18371.144531 126.088722 13522.647461 126.10257 791422.6875 127.086578 176438.25 128.070602 57598.332031 128.108368 21822.017578 128.11821 662781.625 129.102325 142384.84375 130.086227 1319408.875 133.084488 33379.179688 136.08696 32220.341797 137.070129 20954.714844 140.143112 11091.324219 141.101669 14096.016602 142.086319 29881.46875 144.113007 4830411.5 144.131424 18502.255859 144.136688 38448.390625 145.144501 21150.052734 147.112411 53837.550781 154.097351 119854.390625 155.081116 97446.578125 166.033997 88544.265625 168.028748 22373.445312 170.116089 34295.195312 172.107758 1224383.625 184.044235 68834.085938 188.108963 22743.390625 188.126556 1098438.5 189.134293 349345.5 198.221222 23575.369141 204.086121 28579.884766 218.100861 22239.501953 243.03418 10900.977539 264.26767 72979.890625 266.254791 21947.111328 266.283905 506132.0 268.298645 21634.636719 274.313171 10591.795898 292.26236 48966.59375 306.289001 34969.511719 308.305573 202886.890625 309.288971 113634.515625 310.273346 340186.9375 310.300781 8741.260742 311.304657 13177.901367 312.287506 15180.828125 324.300659 163320.015625 325.332031 303256.8125 327.300598 66148.960938 333.302307 30978.736328 334.28241 12106.606445 337.266998 12944.796875 348.238342 60050.847656 349.23819 18659.683594 351.236908 22200.509766 351.310791 49122.824219 352.295471 279563.125 366.245636 24116.771484 369.196136 25369.607422 369.225189 65133.6875 369.244293 58365.09375 369.321838 11765307.0 369.398224 84751.5625 369.418365 92573.367188 369.44516 28752.683594 369.471924 17467.373047 371.337677 138200.625 372.342072 82348.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016348935 PEPMASS=369.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H40N4O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-23-20(22)24-17-14-12-15-18(21)19(25)26/h11,13,18H,2-10,12,14-17,21H2,1H3,(H,25,26)(H3,22,23,24)/t18-/m0/s1 INCHIAUX=YIEXDEUGTGWLTB-SFHVURJKSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348935 SCANS=5908 55.055191 68127.695312 56.050411 14337.458008 56.976082 7738.675781 57.070782 56211.4375 60.056431 123002.539062 69.067078 13801.955078 69.070633 208690.796875 71.086113 20379.505859 73.060822 10308.40625 73.064049 57794.183594 82.06575 11613.782227 83.086113 241693.765625 84.081352 1453855.5 84.086578 23219.648438 85.06543 51691.082031 85.101509 20081.957031 86.071953 19441.818359 86.091568 15203.013672 86.096977 470060.625 86.100906 7622.299316 87.101021 9468.089844 92.328697 24611.869141 92.551613 54375.089844 97.076347 34965.171875 97.101608 215164.671875 98.096901 52790.292969 99.092079 38615.632812 101.095032 229392.640625 102.091507 50663.265625 103.123138 11752.921875 109.076103 31960.650391 111.091782 147095.890625 111.098587 14852.011719 111.11705 67186.84375 112.075996 179197.078125 114.091431 23822.285156 119.145287 10199.782227 124.08683 65233.644531 125.090431 13440.836914 125.132591 18371.144531 126.088722 13522.647461 126.10257 791422.6875 127.086578 176438.25 128.070602 57598.332031 128.108368 21822.017578 128.11821 662781.625 129.102325 142384.84375 130.086227 1319408.875 133.084488 33379.179688 136.08696 32220.341797 137.070129 20954.714844 140.143112 11091.324219 141.101669 14096.016602 142.086319 29881.46875 144.113007 4830411.5 144.131424 18502.255859 144.136688 38448.390625 145.144501 21150.052734 147.112411 53837.550781 154.097351 119854.390625 155.081116 97446.578125 166.033997 88544.265625 168.028748 22373.445312 170.116089 34295.195312 172.107758 1224383.625 184.044235 68834.085938 188.108963 22743.390625 188.126556 1098438.5 189.134293 349345.5 198.221222 23575.369141 204.086121 28579.884766 218.100861 22239.501953 243.03418 10900.977539 264.26767 72979.890625 266.254791 21947.111328 266.283905 506132.0 268.298645 21634.636719 274.313171 10591.795898 292.26236 48966.59375 306.289001 34969.511719 308.305573 202886.890625 309.288971 113634.515625 310.273346 340186.9375 310.300781 8741.260742 311.304657 13177.901367 312.287506 15180.828125 324.300659 163320.015625 325.332031 303256.8125 327.300598 66148.960938 333.302307 30978.736328 334.28241 12106.606445 337.266998 12944.796875 348.238342 60050.847656 349.23819 18659.683594 351.236908 22200.509766 351.310791 49122.824219 352.295471 279563.125 366.245636 24116.771484 369.196136 25369.607422 369.225189 65133.6875 369.244293 58365.09375 369.321838 11765307.0 369.398224 84751.5625 369.418365 92573.367188 369.44516 28752.683594 369.471924 17467.373047 371.337677 138200.625 372.342072 82348.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016348936 PEPMASS=312.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15-16(20)14-17(19)18(21)22/h11-12,16-17,20H,2-10,13-15H2,1H3,(H,21,22) INCHIAUX=YMUAQZXOBNBIQR-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348936 SCANS=5909 55.05513 127391.046875 57.070801 82038.132812 58.307838 4169.125488 60.546349 4081.541016 67.054939 7768.893066 68.050163 45300.96875 68.262863 4058.794189 69.070618 351043.28125 69.073792 6494.594727 71.086304 28701.681641 78.061813 7832.637695 78.628662 4002.04248 83.086143 453575.65625 83.090584 6737.925293 84.044884 16643.642578 85.101677 30542.15625 86.060593 413301.5625 86.065033 5577.98291 86.066132 8185.719238 86.097107 22433.773438 86.642403 4693.694824 87.56282 4504.078125 92.552803 24884.994141 95.085953 5618.233887 97.092369 6342.796387 97.101593 417668.125 97.106697 4408.103027 100.076019 17880.6875 105.038971 4177.586914 108.079193 20997.525391 108.848991 4397.580566 111.117104 150899.796875 112.039413 11029.862305 114.05513 35895.773438 116.070717 54042.285156 125.132553 27614.019531 130.04985 323500.0 132.065475 1550868.875 132.092285 4992.92627 132.101685 32154.6875 144.065399 579020.0 144.077347 10727.149414 165.30014 4415.743652 208.205887 4369.269531 220.387695 4413.712402 237.024216 5416.209961 248.236313 7136.950684 266.217865 5997.67041 266.247467 264211.09375 266.276672 5942.42334 276.269379 5569.921387 294.25943 7804.301758 312.176544 19977.875 312.193848 48222.636719 312.20993 22809.0625 312.252777 4537632.5 312.28009 111023.820312 312.31427 20539.830078 312.327759 33912.382812 312.353699 13179.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016348937 PEPMASS=378.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-19(22(26)27)16-18-13-14-20(24)21(25)17-18/h11-14,17,19,23-25H,2-10,15-16H2,1H3,(H,26,27) INCHIAUX=ANOHFHQVFNBAJZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348937 SCANS=5910 51.975861 2952.40625 53.039612 7859.101074 53.362942 2908.85791 55.055111 156105.359375 57.070759 116179.0 57.073509 4923.438477 60.04533 6665.026855 63.025791 9085.658203 65.039726 3850.943604 66.586533 2928.354004 67.055161 7345.779297 68.759323 3242.422363 69.066528 5695.210449 69.067322 4020.294434 69.070618 396326.46875 71.086273 61874.445312 71.090012 3584.725098 74.02449 4288.69043 77.039902 3540.989746 78.608391 2996.084717 79.055061 16059.424805 81.070572 9532.220703 83.081863 7476.65332 83.086121 432236.3125 85.101753 47051.089844 88.039902 88967.71875 89.03978 4557.115723 91.055023 6595.959473 92.549843 5297.434082 92.554573 4108.637207 95.086037 6778.626465 97.096413 6837.953613 97.101593 432687.84375 100.020523 21612.779297 101.077248 13900.882812 105.328758 3348.338135 106.06543 196220.5 107.049469 48435.890625 107.068497 4822.387207 109.101341 4559.996094 111.044403 23521.191406 111.117088 162508.1875 114.10305 21407.523438 115.092644 18995.125 119.049553 5086.998047 120.080994 9617.564453 123.044159 41427.410156 123.116867 3829.079346 125.132751 37007.46875 129.108398 5115.871582 131.049576 8539.823242 132.044601 8678.625 134.059921 11909.197266 135.043945 813302.75 136.047562 10258.932617 137.059692 42678.851562 139.038803 580373.6875 143.04982 5217.152832 143.123352 3917.952637 146.059799 9277.939453 147.043808 23942.601562 149.059692 45167.246094 150.054688 45822.339844 150.071762 36706.039062 151.037842 5479.230469 151.055954 43244.519531 151.074554 7663.483887 152.04454 14463.498047 152.07045 2221829.0 152.090103 12799.765625 152.095978 13156.382812 152.103043 7660.627441 153.054794 6491.65332 153.073929 13201.210938 157.064987 9811.325195 158.117722 6192.399902 161.059387 59562.347656 162.913406 4191.34668 163.024536 3833.188721 163.038727 158223.546875 163.052841 6329.664551 163.075104 13486.005859 164.070389 210331.171875 164.084808 7419.747559 165.05484 24040.925781 166.086136 9828.457031 167.070145 7028.009277 171.079956 3971.756592 173.059677 7352.552246 174.09108 6043.507324 175.038971 20566.486328 175.075195 34397.492188 177.054367 7147.648438 178.049713 13251.21582 178.066467 15830.859375 178.084747 19173.369141 179.050171 39398.0 180.065002 6293.342285 181.016068 9674.668945 181.049286 1505585.875 181.061523 28646.548828 182.672119 3394.68335 184.205521 7185.385742 187.07579 4175.966797 189.05397 6505.868652 189.090591 16890.335938 191.106857 4218.13623 193.049377 107234.976562 195.049347 24441.894531 195.067215 31450.542969 196.060486 20985.958984 198.075851 1637423.375 198.090988 27654.255859 198.112991 13958.388672 198.222183 31645.638672 203.069717 8340.899414 203.105743 8343.900391 207.064682 5629.127441 208.204803 6322.515625 210.075912 57832.429688 210.221909 6955.34668 217.085266 13270.761719 218.117172 8472.920898 218.137878 13523.882812 221.079834 10682.074219 226.233185 9036.280273 235.09523 10524.739258 244.244019 6586.213379 254.210297 10096.564453 254.28392 45553.066406 256.226501 154927.0 301.213928 6169.210938 312.318146 8235.700195 313.33252 48858.425781 314.249023 5756.518555 315.230499 62198.839844 317.244659 4615.399414 319.225952 31793.386719 330.58136 3831.51123 332.260834 277985.59375 332.267059 282370.46875 332.333649 4518.542969 333.259094 5881.027832 334.273224 29988.861328 338.891693 3769.974854 343.22226 13614.584961 346.235016 15684.985352 346.27182 5120.208984 350.265778 8298.294922 360.271454 60154.070312 361.235657 26515.746094 378.262451 1451072.5 378.361176 13335.047852 END IONS BEGIN IONS TITLE=CCMSLIB00016348938 PEPMASS=312.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-tridecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C19H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19(21)22)16-17(2)3/h13-14,17-18,20H,4-12,15-16H2,1-3H3,(H,21,22) INCHIAUX=LBWIJDKRHHTBCH-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348938 SCANS=5911 53.039349 4633.633301 53.621651 2593.840332 55.05508 123416.453125 57.06802 4191.949219 57.070728 79826.492188 58.74345 2845.893799 59.252289 2897.723877 66.465561 3092.057129 67.055054 6502.476074 69.070602 351998.34375 71.086243 29961.076172 78.118828 3352.188232 81.070312 7615.243164 83.086113 394718.21875 85.101723 27462.496094 86.086197 5490.844727 86.09697 1038335.0 88.039757 36718.863281 91.806534 2801.305664 92.551369 4210.293945 94.071678 2974.467529 95.085922 6401.266113 97.101593 403397.28125 111.109253 3616.078613 111.117104 159540.15625 114.091637 10213.197266 115.012901 3296.405029 118.36071 3605.045654 125.132401 36217.648438 130.08638 13086.073242 132.081543 7618.308594 132.101852 1428200.125 132.122101 6485.269043 142.829346 3505.819336 144.101562 18990.818359 173.109924 3854.770508 189.705399 3866.30835 266.283691 121142.90625 312.196472 3897.427979 312.212189 5046.90625 312.258209 30701.572266 312.289062 874888.625 312.363861 14776.791016 319.595001 4079.215088 END IONS BEGIN IONS TITLE=CCMSLIB00016348939 PEPMASS=320.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-tridecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h12-13H,3-11,14-16H2,1-2H3,(H,18,19,20) INCHIAUX=DXNKRHIXJUPFFH-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348939 SCANS=5912 50.546532 1982.574463 51.38665 2104.723633 55.055 9226.066406 57.070549 4684.801758 58.06591 4976.504395 69.07058 20459.154297 76.066849 1879.83313 80.771858 1993.544312 83.086098 24302.046875 85.101723 2489.590088 92.550041 16651.660156 93.070541 5155.566406 97.101624 21756.990234 99.43586 2174.947754 101.120392 2522.71582 103.054703 4092.57666 105.070267 4022.3125 109.076477 2463.391602 111.117058 6228.123047 120.161873 2106.428955 121.064911 371567.0 122.027573 4619.208496 134.096298 3516.565186 140.037445 383961.3125 152.028336 1811.381104 152.037445 86781.0 174.924301 2342.357178 200.237396 44682.082031 302.282776 3265.935791 320.225342 354380.9375 320.293884 386231.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016348940 PEPMASS=320.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-tridecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h12-13H,3-11,14-16H2,1-2H3,(H,18,19,20) INCHIAUX=DXNKRHIXJUPFFH-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348940 SCANS=5913 50.485458 6069.367188 55.05463 51021.171875 57.070702 39898.675781 58.06551 21287.541016 63.125561 6684.274902 69.070602 123678.289062 69.199799 7215.285645 71.085808 28426.638672 71.21994 6696.274414 73.947052 9499.183594 77.039307 9751.592773 80.071907 14350.665039 83.086113 157700.421875 84.636543 6844.592773 85.10144 21928.882812 91.05471 53456.757812 92.54998 25009.947266 92.555397 9793.631836 93.070343 166105.25 93.771004 7566.736328 95.049438 19102.085938 97.095573 8578.588867 97.101593 124885.460938 103.054573 56496.621094 105.063026 17128.783203 105.070221 503655.46875 105.076347 6875.775391 105.077553 9274.806641 111.117233 46257.132812 112.27317 6857.106445 118.944458 7080.611816 120.081047 22603.492188 120.424004 11338.123047 121.041946 11935.145508 121.046577 42571.527344 121.064919 6783316.0 121.083221 43947.003906 121.087883 11010.118164 121.710442 8589.047852 122.027199 23960.265625 122.067421 10260.307617 122.08754 11734.637695 122.096542 244187.375 122.103554 5366.663086 134.096375 285798.09375 138.022171 21436.998047 140.028885 45197.847656 140.037445 2836997.75 146.777344 7735.931641 152.037506 180827.25 158.585938 8387.841797 200.218155 15524.383789 200.237061 860886.375 212.23761 16070.458984 238.252823 10595.474609 274.23703 16964.246094 288.24295 13722.436523 288.272034 22169.371094 299.713043 6929.083984 302.283325 201475.15625 320.151855 22130.5 320.172699 35041.75 320.192108 55674.171875 320.229218 1103912.5 320.2565 197913.75 320.29422 7401247.0 323.086731 9882.745117 END IONS BEGIN IONS TITLE=CCMSLIB00016348941 PEPMASS=337.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-tridecenal (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h12-13H,3-11,14-16H2,1-2H3,(H,18,19,20) INCHIAUX=DXNKRHIXJUPFFH-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348941 SCANS=5914 55.05518 16177.541016 57.07077 9733.512695 58.06588 4715.700195 69.070671 48042.417969 71.086197 10761.295898 72.08963 2907.92749 81.458641 2599.937988 83.086143 50912.824219 85.101761 4397.247559 85.950081 2529.422607 91.054741 32720.923828 92.058067 11606.353516 92.549362 18615.833984 92.55571 7365.3125 95.590401 2520.003174 97.101601 49446.203125 109.06514 3513.942871 111.117218 14475.458008 119.049347 35698.984375 120.05262 22243.121094 122.027077 8189.73584 125.132401 3414.425537 137.03804 4172.651367 137.059616 618880.75 138.021713 12397.78125 138.062943 384058.1875 139.238586 2449.10791 140.03743 1498410.875 140.055389 8079.371094 140.059967 12348.430664 140.336639 2809.247314 152.037552 57498.164062 197.838974 2982.002686 200.237076 89865.28125 201.240509 152225.953125 201.259689 6411.680176 201.627426 3167.663086 212.236786 24748.679688 213.240372 52759.949219 246.822281 2845.113525 274.948608 2820.415039 315.099304 2694.056641 320.147034 5706.721191 320.224884 1016142.1875 337.292419 1068272.25 END IONS BEGIN IONS TITLE=CCMSLIB00016348942 PEPMASS=400.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C21H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-18(21(26)27)15-17-28-20(25)14-13-19(23)24/h11-12,18,22H,2-10,13-17H2,1H3,(H,23,24)(H,26,27)/t18-/m0/s1 INCHIAUX=XHVCKHOZAXADRJ-SFHVURJKSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348942 SCANS=5915 51.973019 1925.420044 53.469711 1890.262329 55.055099 23198.013672 56.050301 17529.601562 56.92067 2111.827881 57.070789 12302.486328 69.0672 3103.620361 69.070587 51183.757812 69.106247 2183.775879 71.086113 3268.626465 74.024048 3067.062988 74.060699 45785.359375 77.564262 3011.094238 83.086098 53712.15625 83.403069 2290.6875 92.551971 16951.435547 97.101601 54843.402344 101.023788 6660.080566 102.055298 220639.65625 102.061028 4383.775879 111.11705 20741.84375 114.054871 10656.658203 114.102783 8964.823242 118.216942 2589.421387 120.065659 121907.203125 120.073059 1841.040283 125.132553 3928.634277 126.0215 3209.493896 126.054893 2782.669678 135.257004 2570.409424 138.054031 2780.765625 140.021118 2860.678955 174.075668 7698.722656 174.091583 11060.859375 174.161743 3209.112793 175.095932 3113.062012 184.060394 21417.109375 202.070847 20314.001953 203.054901 3430.629395 220.081299 199000.265625 227.311417 2419.894775 232.082214 4305.521973 236.236847 24211.851562 254.246948 3447.56958 282.242554 32011.498047 299.783417 6842.535156 300.251892 8737.199219 305.327393 3100.102051 308.22403 11717.708008 333.45108 2539.692139 357.196655 3233.328613 399.892365 12843.101562 400.268646 252645.3125 400.384521 5467.311035 END IONS BEGIN IONS TITLE=CCMSLIB00016348943 PEPMASS=302.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1ccccc1 INCHI=InChI=1S/C21H35N/c1-2-3-4-5-6-7-8-9-10-11-15-19-22-20-18-21-16-13-12-14-17-21/h11-17,22H,2-10,18-20H2,1H3 INCHIAUX=ARUMKHCGELSSCN-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348943 SCANS=5916 52.756001 7517.702637 55.052582 20207.443359 55.055111 349447.09375 55.057781 17537.492188 57.068039 15558.019531 57.07074 228095.890625 63.87188 8727.838867 67.054993 21442.548828 69.065018 15483.897461 69.070602 885222.5 70.493332 8514.698242 71.086197 73432.0 75.569656 14817.256836 79.054947 11714.667969 81.070358 15723.675781 83.086121 1127589.125 85.101669 62629.148438 92.550056 62052.808594 95.085739 13195.560547 97.092407 13486.05957 97.101593 959775.9375 103.054352 12231.996094 105.055588 19312.197266 105.07019 3218441.25 111.117043 325360.34375 117.070183 103968.273438 119.077568 17848.994141 119.085632 274554.96875 119.094048 14538.120117 120.080902 646176.25 120.772186 8543.643555 122.096519 1736900.375 125.13266 58024.6875 128.650009 9325.107422 131.08551 65232.191406 133.101532 12530.080078 134.096313 429539.8125 134.106506 13651.672852 145.100937 50886.070312 146.096497 16033.990234 157.754303 9635.75 159.116791 38000.378906 165.16272 10341.894531 210.221176 27588.773438 260.235748 25487.548828 282.651001 9600.638672 285.255798 11694.191406 300.040314 9557.242188 302.21225 52571.84375 302.226135 38176.71875 302.283661 6910906.0 302.341095 43049.578125 302.354767 50703.972656 306.654053 9225.655273 END IONS BEGIN IONS TITLE=CCMSLIB00016348944 PEPMASS=302.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1ccccc1 INCHI=InChI=1S/C21H35N/c1-2-3-4-5-6-7-8-9-10-11-15-19-22-20-18-21-16-13-12-14-17-21/h11-17,22H,2-10,18-20H2,1H3 INCHIAUX=ARUMKHCGELSSCN-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:4678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348944 SCANS=5917 52.613178 1615.062378 55.055111 11679.374023 56.7598 1788.966553 57.070671 10002.741211 64.595016 2118.125488 69.070663 27794.414062 71.08638 3148.851562 81.070251 4233.314453 83.086113 46343.28125 85.065147 3614.801758 85.101677 3494.404053 88.07605 2696.929688 92.548889 2845.125488 92.553741 2767.987305 92.954964 2165.374756 95.085739 8632.848633 97.101547 40627.5 99.044083 2579.821777 105.063004 4421.040527 105.070168 106757.765625 105.075722 1571.447876 109.101402 5034.80127 111.080597 3498.985107 111.11702 17481.705078 113.059776 7264.15332 113.096733 2966.50293 114.547638 2009.400635 117.069794 2916.318604 119.085777 13844.900391 120.080818 30594.361328 121.101318 7245.552246 122.087563 2799.932373 122.096527 87396.515625 122.10347 1434.273315 123.080109 2647.14917 123.116867 3846.941895 125.059593 3050.820801 125.132538 2481.72168 127.074959 3178.942871 127.1119 2024.938354 131.07019 4120.277832 131.08519 4283.516113 133.101196 5200.935059 134.096161 9671.250977 137.095856 3573.9375 139.111633 3840.668701 141.090652 2452.653076 141.127945 2377.800049 149.132721 2922.510742 159.115433 2162.499512 161.132507 3274.874512 164.097839 2195.96582 177.138504 6372.947754 183.137833 3710.62793 189.164124 2157.773926 197.153107 3143.376465 198.219284 2219.629395 203.126175 2787.296875 203.179245 9741.044922 211.169067 3486.012207 218.164886 2914.658203 221.189148 13111.696289 224.48143 2497.847656 225.184967 7539.311035 231.174057 5238.056641 239.199524 17042.445312 241.236298 11573.889648 243.194916 6714.652832 249.157593 3550.552002 249.184448 35501.664062 256.264282 5138.577148 256.886932 4367.001465 267.163208 3953.015137 267.194885 85870.492188 272.620544 2135.841064 285.20639 7363.555176 302.283783 417495.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016348945 PEPMASS=357.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C23H36N2O/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-17-15-20-19-25-23-14-13-21(26)18-22(20)23/h11-14,18-19,24-26H,2-10,15-17H2,1H3 INCHIAUX=RMUXGHQQYJMPFL-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348945 SCANS=5918 55.055019 3647.10083 57.070499 2745.986084 61.037449 2031.636108 69.070457 8908.510742 70.065247 2031.361694 70.585373 2068.02417 83.086052 11631.973633 86.309471 2414.29834 86.628616 2121.479004 92.54911 15120.422852 92.555794 7942.955078 97.101517 16633.175781 98.789261 2280.925049 110.047951 2128.67627 111.117203 9032.699219 125.132919 2974.383789 132.080536 4785.853516 134.059998 10179.845703 144.081009 4864.590332 146.06012 5132.492676 147.067322 2897.91333 148.06427 4337.472656 148.075546 56628.71875 148.087097 2731.767578 160.075546 819849.875 160.102753 4737.094238 172.075684 8850.900391 174.091293 7526.650879 175.086212 7789.887695 181.48056 2517.208984 185.083496 3700.460449 186.090607 12704.574219 195.081604 2441.068359 199.09874 5498.272949 200.106461 5784.972656 210.22139 169726.21875 210.24202 5065.944824 212.235397 2970.865723 214.122559 2661.572266 226.252426 13278.84375 262.443146 2355.059082 340.263153 82058.664062 340.304474 4995.90625 345.97937 2764.720703 357.289459 183468.453125 376.711761 2930.369629 END IONS BEGIN IONS TITLE=CCMSLIB00016348946 PEPMASS=306.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCS(=O)(=O)O INCHI=InChI=1S/C15H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-20(17,18)19/h11-12,16H,2-10,13-15H2,1H3,(H,17,18,19) INCHIAUX=KUGPXIGCOYXDJY-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348946 SCANS=5919 55.055149 10329.810547 57.071018 7255.433594 66.157021 2250.939453 67.893227 1860.992432 69.070633 33397.820312 71.086617 3315.019287 83.061234 4123.410645 83.086166 34541.5 92.551323 17928.470703 95.060944 12564.726562 97.101593 31865.189453 97.107559 2082.966797 105.070168 11735.476562 106.073708 10428.949219 107.076851 2511.827148 108.011581 26661.138672 111.117126 12464.025391 112.087402 14137.598633 121.064873 2765.807373 124.087128 8448.124023 125.132912 2448.324707 126.022087 491308.03125 126.030159 18573.804688 126.040367 2870.428467 126.102638 5975.928711 138.021927 9462.832031 138.102509 63656.945312 140.347733 2386.278809 157.609192 2237.123291 157.928879 2425.010498 163.831711 2192.479492 165.920258 2263.568115 174.091492 4434.244629 175.094086 5462.3125 194.432007 2436.742188 201.993683 2097.827148 212.237762 2705.881348 224.237198 15256.789062 251.794724 2340.233643 275.850647 2152.280762 306.210968 42376.765625 306.287079 212700.75 END IONS BEGIN IONS TITLE=CCMSLIB00016348947 PEPMASS=341.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C23H36N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-24-19-17-21-20-25-23-16-13-12-15-22(21)23/h11-16,20,24-25H,2-10,17-19H2,1H3 INCHIAUX=WTXPSTXWCDNLCN-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch2_P2_D1.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348947 SCANS=5920 50.584671 4278.474609 52.554741 9021.688477 53.761639 4883.297363 54.5797 4987.91748 55.055031 57052.90625 55.709579 5294.359375 57.06823 7665.878906 57.070728 55748.304688 57.99287 4826.01709 58.772442 5097.172363 63.590988 5657.466309 67.055069 11968.429688 67.759193 5234.75293 69.070602 206059.71875 70.065819 37856.042969 71.086182 23571.810547 81.070107 13518.016602 83.081177 12814.007812 83.086113 252993.109375 84.081306 6309.900391 85.101646 24663.220703 86.911903 5587.686523 92.552597 48763.089844 92.71431 6020.20166 95.086014 19366.585938 97.101624 327672.5625 99.117043 5294.843262 109.101334 10009.595703 111.117058 191894.171875 115.054153 8294.563477 115.909286 5999.657227 117.069878 35346.015625 118.065277 89889.28125 118.543404 7082.249512 125.132446 60814.882812 130.064789 29627.289062 131.07222 9423.892578 132.070541 13626.912109 132.080734 468751.03125 132.088455 8762.607422 141.818802 5954.349609 142.032944 29514.699219 142.06485 8754.895508 143.072968 19871.951172 143.248138 7642.068848 144.050232 21816.236328 144.0569 57900.261719 144.061829 30005.761719 144.080673 8713237.0 144.09935 65352.164062 144.10405 69976.921875 144.110779 18045.474609 144.117325 14974.06543 146.095886 29238.001953 156.080658 68325.117188 158.083679 13059.755859 158.096298 137506.4375 159.091568 80794.351562 161.107376 11744.09375 168.080627 16412.992188 169.088348 16734.011719 170.096298 78266.210938 172.111618 7351.04834 182.096008 23869.603516 183.104263 34899.351562 184.111908 112441.320312 197.119751 6880.497559 198.128128 31144.533203 198.222 8717.980469 210.221359 3067362.0 210.262573 24663.119141 224.237122 12686.03418 312.268738 29106.726562 324.186066 7775.864258 324.236969 280137.0 324.267853 924832.4375 341.294525 1883558.625 341.378906 8462.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016348948 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccc(O)c(OC)c2)ccc1O INCHI=InChI=1S/C17H21NO4/c1-21-16-9-12(3-5-14(16)19)7-8-18-11-13-4-6-15(20)17(10-13)22-2/h3-6,9-10,18-20H,7-8,11H2,1-2H3 INCHIAUX=ZKYMZAIICVRIMI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348948 SCANS=5921 51.021969 7117.585449 51.023991 17497.464844 61.411961 7045.281738 77.039398 8017.026855 91.054771 55471.335938 92.553169 13754.041992 94.041832 26335.832031 95.049583 21977.382812 119.049583 66921.171875 122.036247 134605.71875 136.05159 13946.8125 137.019089 16718.34375 137.031189 35006.386719 137.03772 98873.507812 137.042633 91719.632812 137.05957 15430406.0 137.077057 71023.265625 137.081787 97509.898438 137.087326 33019.398438 137.105865 17985.78125 151.042297 13718.700195 151.050201 42357.332031 151.055603 39966.015625 151.075195 6553159.5 151.100357 41655.945312 168.1017 2925649.5 180.771149 8471.835938 184.255371 10107.382812 250.552856 8035.899902 287.12793 11639.170898 304.153839 27723.908203 END IONS BEGIN IONS TITLE=CCMSLIB00016348949 PEPMASS=331.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ccc(C(=O)NCC(=O)O)cc2)ccc1O INCHI=InChI=1S/C17H18N2O5/c1-24-15-8-11(2-7-14(15)20)9-18-13-5-3-12(4-6-13)17(23)19-10-16(21)22/h2-8,18,20H,9-10H2,1H3,(H,19,23)(H,21,22) INCHIAUX=FWTQJKUJLQDNGF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348949 SCANS=5922 52.148739 1699.480591 54.785419 1868.524658 54.993229 2128.098633 67.573128 1980.928467 79.235641 1814.53479 87.169357 2435.043701 92.54892 3849.883789 92.554077 4269.343262 112.456223 2194.616211 120.044487 219128.484375 120.051643 4070.882568 123.52652 2058.970703 137.059555 209971.421875 168.017334 2536.833008 256.096344 467829.3125 320.354065 2408.474854 END IONS BEGIN IONS TITLE=CCMSLIB00016348950 PEPMASS=357.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)ccc1O INCHI=InChI=1S/C19H20N2O5/c1-26-18-6-11(2-5-17(18)23)9-20-16(19(24)25)7-12-10-21-15-4-3-13(22)8-14(12)15/h2-6,8,10,16,20-23H,7,9H2,1H3,(H,24,25)/t16-/m0/s1 INCHIAUX=DFVNJZRLSUMDAL-INIZCTEOSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348950 SCANS=5923 63.23111 2013.505005 63.704948 2042.356201 68.579788 1950.151978 69.247597 2237.967041 72.750343 1909.849365 79.430344 2638.23999 92.553612 2070.456543 95.75087 2184.679199 97.06282 2073.251221 130.791351 2414.191895 137.059494 109943.273438 137.070236 3792.678223 146.059906 4402.566895 148.092834 2520.564453 160.06134 2620.850098 160.074921 3522.17627 162.054413 15677.640625 166.166122 2334.946533 204.065262 151877.234375 221.091446 39192.460938 280.097351 2644.318848 357.1427 4146.694824 END IONS BEGIN IONS TITLE=CCMSLIB00016348951 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCC(=O)O)ccc1O INCHI=InChI=1S/C14H21NO4/c1-19-13-9-11(6-7-12(13)16)10-15-8-4-2-3-5-14(17)18/h6-7,9,15-16H,2-5,8,10H2,1H3,(H,17,18) INCHIAUX=ZYDIIOQFWXDVEV-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348951 SCANS=5924 57.73901 1827.473022 58.776089 1701.984863 65.062469 2265.652832 68.483017 1719.088623 69.070587 3104.492432 70.5681 1872.047974 76.199249 1728.67688 76.31002 2108.696533 79.05468 2109.973389 92.549477 3024.193848 98.984413 1880.919678 114.09156 52960.753906 114.099083 3756.064209 115.075531 6003.280762 122.03669 2609.770996 132.101868 316770.8125 137.059586 770768.1875 137.081375 4926.348145 172.134781 2233.162598 268.153168 7683.544922 268.204803 9474.527344 268.263733 3013.884277 268.297699 4120.690918 END IONS BEGIN IONS TITLE=CCMSLIB00016348952 PEPMASS=325.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC[C@H](NC(C)=O)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N2O5/c1-11(19)18-13(16(21)22)5-3-4-8-17-10-12-6-7-14(20)15(9-12)23-2/h6-7,9,13,17,20H,3-5,8,10H2,1-2H3,(H,18,19)(H,21,22)/t13-/m0/s1 INCHIAUX=AHIWPSUIDKVSIR-ZDUSSCGKSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348952 SCANS=5925 71.064667 2685.779053 80.316017 2220.199707 84.081398 13734.454102 92.548409 4687.079102 92.55394 4207.067383 129.102219 60760.105469 130.086212 9495.647461 137.059601 274802.03125 142.297592 2466.913818 147.112885 8053.524414 153.102509 4859.094238 155.407318 2365.308105 160.154861 2051.694336 171.112595 12361.545898 172.096344 7684.29834 182.599457 2334.537842 189.123215 262485.625 325.17392 4542.518555 346.577118 2395.157227 END IONS BEGIN IONS TITLE=CCMSLIB00016348953 PEPMASS=272.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)Cc2ccccc2)ccc1O INCHI=InChI=1S/C17H21NO2/c1-13(10-14-6-4-3-5-7-14)18-12-15-8-9-16(19)17(11-15)20-2/h3-9,11,13,18-19H,10,12H2,1-2H3 INCHIAUX=NYAVPRCGXVALDB-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348953 SCANS=5926 50.793961 1808.463013 66.570152 1712.314941 91.054688 12213.257812 92.549744 2114.262939 92.554604 2128.164795 118.925087 3429.197021 119.08577 36105.433594 121.065063 4954.900879 122.036057 2042.684204 136.112015 74854.390625 136.122467 4133.518066 137.059601 336470.96875 144.939743 2235.737549 151.06575 2297.875977 167.106705 3129.556885 174.986954 4024.686768 192.998245 7391.70459 237.112381 2368.885986 237.184799 3541.879395 272.148804 3001.050781 272.257996 7352.831543 272.294128 7866.223145 END IONS BEGIN IONS TITLE=CCMSLIB00016348954 PEPMASS=377.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)ccc1O INCHI=InChI=1S/C18H24N4O5/c1-22-11-20-10-13(22)8-14(18(25)26)21-17(24)5-6-19-9-12-3-4-15(23)16(7-12)27-2/h3-4,7,10-11,14,19,23H,5-6,8-9H2,1-2H3,(H,21,24)(H,25,26)/t14-/m0/s1 INCHIAUX=BIWOTZMJOOVGPN-AWEZNQCLSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348954 SCANS=5927 51.122021 1644.939453 51.870312 1898.207642 52.310101 2006.571655 53.265339 1768.116089 54.230629 2129.913086 54.859718 1956.640015 59.047798 2040.637939 64.292702 2401.109131 75.531059 2252.472168 76.022537 2131.388428 90.977013 2741.969482 92.551407 2400.025635 95.061768 2431.987061 97.054718 2057.542725 101.812149 2473.493408 109.076271 4588.421387 109.564209 2836.130859 126.102539 5812.936523 137.04953 4091.580078 137.059586 64325.070312 146.843109 2062.304932 150.103607 2955.78418 158.315613 2159.932373 170.092255 10500.53125 197.006409 2675.671143 197.139832 4652.386719 224.102051 5338.90625 241.103683 4288.095215 241.128983 176550.484375 241.154251 5046.519531 377.182922 5854.091797 END IONS BEGIN IONS TITLE=CCMSLIB00016348955 PEPMASS=431.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C22H26N2O7/c1-30-19-11-15(8-9-18(19)25)13-23-16(12-20(26)27)21(28)24-17(22(29)31-2)10-14-6-4-3-5-7-14/h3-9,11,16-17,23,25H,10,12-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=BTJSIVFBZFUENA-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348955 SCANS=5928 55.018829 2152.312744 66.579063 2369.820312 70.029602 5407.443848 77.463188 2352.217529 78.565536 2310.633301 79.227501 2677.85083 81.340179 2369.96167 81.64373 2873.648193 88.039833 33285.152344 91.055038 8905.605469 92.552849 4267.455078 94.041458 4018.427246 116.245262 2601.360596 120.080872 199119.296875 121.064796 14523.986328 122.036209 9606.222656 130.065231 11789.600586 131.049194 10376.854492 137.059601 851854.625 160.462906 3019.408203 163.075287 26081.917969 166.524078 3049.194092 172.076233 13725.734375 175.086426 103937.695312 180.101669 559629.875 182.06015 3947.400391 189.101791 10721.086914 190.086197 14919.467773 200.051193 4531.39502 200.070435 145015.9375 203.081543 9639.288086 217.097031 41491.597656 218.0625 3343.199219 218.080246 21062.779297 228.065689 17519.476562 235.107391 464702.125 238.303513 2751.957275 242.080597 3237.076904 245.092026 61282.617188 246.075531 4284.919922 260.0914 147157.5625 263.102295 58818.019531 277.117859 139176.171875 278.101776 10416.155273 295.128387 504240.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016348956 PEPMASS=453.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C22H26N2O7/c1-30-19-11-15(8-9-18(19)25)13-23-16(12-20(26)27)21(28)24-17(22(29)31-2)10-14-6-4-3-5-7-14/h3-9,11,16-17,23,25H,10,12-13H2,1-2H3,(H,24,28)(H,26,27) INCHIAUX=BTJSIVFBZFUENA-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348956 SCANS=5929 50.351311 8756.054688 75.461777 2827.102539 81.46006 2221.870117 137.05954 79094.171875 159.041351 9893.351562 202.083481 101156.992188 239.86351 2706.35791 256.094086 7052.213867 299.162018 2703.624023 300.083893 8705.311523 309.631531 2389.573486 317.110168 251304.96875 357.399506 2925.468994 453.16214 141843.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016348957 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCCNC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C14H21N3O5/c1-22-12-7-9(4-5-11(12)18)8-17-10(13(19)20)3-2-6-16-14(15)21/h4-5,7,10,17-18H,2-3,6,8H2,1H3,(H,19,20)(H3,15,16,21)/t10-/m0/s1 INCHIAUX=UEBANTLSOKHXFI-JTQLQIEISA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348957 SCANS=5930 51.11327 1863.557617 53.452091 1822.0896 56.621891 1800.706543 60.88739 1904.637085 61.395519 1911.055908 63.624359 2191.8125 70.065536 10062.053711 71.310341 1956.018921 83.12635 1947.553589 84.082581 1969.073242 90.976982 5410.007324 92.553162 3396.858887 107.966927 8305.012695 113.071083 21393.003906 115.086853 9828.114258 116.070862 5051.879395 131.081757 2274.862793 133.097 2747.489746 137.05957 166406.21875 143.171539 2515.476562 158.964111 4728.093262 159.076263 288285.4375 176.102783 208673.5 226.951828 2816.890381 254.938278 2290.559326 293.614899 2219.621094 312.325684 7048.462402 312.362244 14090.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016348958 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCNC(C)=O)ccc1O INCHI=InChI=1S/C15H24N2O3/c1-12(18)17-9-5-3-4-8-16-11-13-6-7-14(19)15(10-13)20-2/h6-7,10,16,19H,3-5,8-9,11H2,1-2H3,(H,17,18) INCHIAUX=VYQYSEFSLJNGDD-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348958 SCANS=5931 51.023991 3586.877441 57.026798 3286.898926 60.045341 8441.901367 69.07058 8070.208496 72.045067 40671.097656 86.091721 9157.052734 86.096977 215077.640625 86.651909 4426.912109 92.554024 6235.966797 94.041611 9575.225586 103.12339 11560.165039 103.396027 4752.224121 122.036247 26256.273438 128.10704 796334.1875 137.037766 26873.515625 137.042633 23128.197266 137.059616 4717629.5 137.081696 31840.689453 137.087326 9129.022461 137.103836 6983.076172 138.063034 55358.714844 145.109406 41602.796875 145.114944 31525.806641 145.133423 6386590.5 145.152466 31924.615234 145.157394 41561.855469 281.139923 6318.37207 281.18576 254790.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016348959 PEPMASS=284.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](COC(C)=O)C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO6/c1-8(15)20-7-10(13(17)18)14-6-9-3-4-11(16)12(5-9)19-2/h3-5,10,14,16H,6-7H2,1-2H3,(H,17,18)/t10-/m0/s1 INCHIAUX=URRYBBQEGYFFMC-JTQLQIEISA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348959 SCANS=5932 63.733341 2308.905029 80.355789 1751.106079 88.039726 12143.838867 92.550552 5422.450684 104.445847 1934.330444 106.050323 13394.333984 111.004868 2177.637695 130.049652 4749.459961 137.05957 284812.8125 148.060333 52725.011719 178.692429 1852.820435 284.297119 5433.584961 284.329987 38996.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016348960 PEPMASS=274.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(O)c2ccccc2)ccc1O INCHI=InChI=1S/C16H19NO3/c1-20-16-9-12(7-8-14(16)18)10-17-11-15(19)13-5-3-2-4-6-13/h2-9,15,17-19H,10-11H2,1H3 INCHIAUX=UHRNEPYYNFJBGU-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch3_P3_C8.mzML:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348960 SCANS=5933 51.02409 19961.396484 56.15662 8525.955078 58.877048 9190.445312 63.375851 9404.767578 69.087044 10781.475586 77.039627 22535.097656 79.054649 9908.40918 91.054939 20858.355469 92.54937 25403.25 92.554878 22607.646484 93.069778 12702.359375 94.041786 40595.777344 103.054733 67708.671875 119.814819 10681.116211 120.080856 7315984.0 120.09893 43232.03125 122.036247 139779.796875 125.218292 14548.496094 137.019165 20601.789062 137.03746 117224.53125 137.042526 70574.953125 137.05954 17715768.0 137.076843 116298.0 137.08139 130234.34375 137.093384 19286.65625 137.105392 13949.517578 138.09111 2697640.75 180.105728 12145.232422 183.649689 12022.898438 271.530945 13123.138672 274.143341 52447.496094 274.273315 21609.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016348961 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(6-12(16)17)13-5-4-9-2-3-10(14)11(15)7-9/h2-3,7-8,13-15H,4-6H2,1H3,(H,16,17) INCHIAUX=UNOHNRGBSPLEOF-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348961 SCANS=5934 51.1422 7835.353027 60.029709 13453.743164 60.081558 150246.609375 62.36256 7123.483398 65.039322 7531.303711 72.08139 11526.013672 74.024307 26567.716797 91.054466 14063.016602 92.551682 17069.232422 106.065247 16722.167969 107.049232 65657.460938 111.044342 86160.382812 116.062721 17149.630859 116.070763 241252.671875 119.049438 18063.525391 123.044991 12008.680664 125.059776 13449.635742 134.060059 24451.152344 135.043884 924778.0625 137.059326 73714.195312 139.038742 1809969.5 152.070404 3443371.75 152.095428 17748.810547 153.054199 15623.548828 163.024765 12995.944336 163.038712 504522.375 163.053207 10781.000977 163.075806 12055.900391 177.090729 32209.107422 181.04921 2792469.25 181.082001 66766.367188 194.117325 3469046.0 194.154083 24887.8125 198.075806 910717.6875 205.086014 14561.438477 222.111847 31407.673828 223.096298 30429.751953 240.072296 38864.285156 240.122559 5890203.0 240.161636 22743.222656 240.173386 42347.273438 240.188126 16233.944336 END IONS BEGIN IONS TITLE=CCMSLIB00016348962 PEPMASS=262.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO4/c1-8(6-12(16)17)13-5-4-9-2-3-10(14)11(15)7-9/h2-3,7-8,13-15H,4-6H2,1H3,(H,16,17) INCHIAUX=UNOHNRGBSPLEOF-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348962 SCANS=5935 62.98275 1797.394043 63.154861 1962.03894 64.193619 1783.473755 71.982788 13894.174805 73.599922 1666.035645 73.94799 1858.836914 74.060608 1904.364136 80.885498 2161.738281 85.018951 18945.005859 90.971649 3324.812012 90.977097 43520.695312 92.549744 5864.785645 92.554993 3302.827637 98.096626 3814.37085 102.05497 7187.216309 102.418747 1842.944702 103.472427 1970.791016 116.127739 1755.325195 138.051727 2518.920166 144.101837 13005.869141 145.084213 2742.075439 158.96402 8461.254883 162.112152 5530.292969 174.052094 4017.225342 189.290039 2107.001465 194.021439 7187.207031 202.080841 2441.327637 203.031219 6999.03418 207.956497 8207.825195 216.100037 3624.71875 228.296616 1932.78186 244.093842 4026.56958 245.146713 5030.295898 262.104431 639874.0625 262.161072 3589.522461 262.252228 8757.915039 END IONS BEGIN IONS TITLE=CCMSLIB00016348963 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O2/c1-7(4-9(13)14)11-3-2-8-5-10-6-12-8/h5-7,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=YOUDLABNLIVAQH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348963 SCANS=5936 64.11274 1858.687256 71.460091 2097.690186 73.435509 2628.589355 77.625282 2320.85376 81.034286 3363.864502 83.061081 28065.986328 89.712631 2106.319824 91.054993 6323.686035 92.551842 5071.39209 93.033974 2926.592041 95.06089 52074.945312 98.060532 3960.398438 106.065659 10245.870117 107.049469 57425.339844 108.13871 2156.962891 109.028648 4959.103027 109.69297 2325.369141 111.044327 56501.867188 112.087257 31865.009766 113.806068 2249.108398 116.070793 22991.140625 119.049232 10439.709961 123.044373 3952.508301 134.059982 21054.126953 135.044052 426767.46875 137.059662 21236.818359 138.063156 3717.06665 138.102524 501079.25 139.038895 806739.5 139.061203 6462.766602 139.066849 2739.447021 152.044922 14313.053711 152.070557 2207223.0 152.090302 12098.619141 152.096436 14876.180664 152.102936 4444.311523 152.117126 3813.579834 153.05426 4122.161621 163.024948 5813.583496 163.038818 172645.703125 163.052917 3199.197021 166.182251 2222.563721 180.064224 3532.800049 180.112701 11719.396484 181.016602 3993.782959 181.049393 799929.75 198.056763 3525.12085 198.075974 196116.09375 198.123566 268397.6875 198.154205 2795.542725 198.161362 4114.578613 198.222046 14878.157227 203.071625 2286.262451 END IONS BEGIN IONS TITLE=CCMSLIB00016348964 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O2/c1-7(4-9(13)14)11-3-2-8-5-10-6-12-8/h5-7,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=YOUDLABNLIVAQH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348964 SCANS=5937 51.252121 2156.068848 58.06596 31464.269531 64.684143 2031.300293 72.081543 12169.912109 82.053192 2558.116699 83.060951 152522.234375 92.547981 5851.36084 92.554359 9388.671875 93.045303 2596.310059 95.055847 1945.645996 95.060783 139795.796875 98.097183 2705.302979 100.159821 2341.325439 104.107094 11318.21582 109.063782 2033.415405 110.071541 79614.453125 112.087181 105687.9375 116.070633 3247.405518 116.107193 40913.742188 133.362122 2053.591309 134.055618 2239.006592 138.063187 10007.902344 138.102478 112745.796875 139.050735 1886.892334 139.054291 2125.456787 139.065033 20179.042969 149.018753 2364.799316 152.118073 754476.25 152.959106 3647.817383 154.133621 35728.476562 156.076233 26617.142578 174.779373 2189.342773 180.113083 7454.166992 180.149445 32990.992188 198.016998 205816.71875 198.109604 7801.266602 198.123581 353474.28125 198.159882 1485241.5 198.190247 5872.939453 198.19812 9434.210938 198.221359 11626.337891 END IONS BEGIN IONS TITLE=CCMSLIB00016348965 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-6(2)4-8(10(14)15)11-7(3)5-9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=OFSHQAZDAISOMH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348965 SCANS=5938 51.030972 1730.018799 55.055069 2857.638428 55.88345 1972.793091 69.034233 3875.02124 70.687912 1879.417236 72.081413 5750.391602 73.06543 3252.780518 81.034019 17875.589844 84.081459 2163.867676 86.060677 11071.595703 86.096527 2011.088501 87.04451 59060.992188 88.620628 2491.551758 90.037697 2712.654053 92.55349 3031.291992 97.101463 6251.378418 102.055252 14543.493164 104.070923 18999.591797 112.075897 216604.28125 112.087189 2955.025391 126.091629 1835.683594 130.065506 13616.900391 130.086197 1130976.5 130.106171 6806.95459 132.101944 14352.381836 136.041855 3359.664307 140.106445 3745.194824 144.066223 2479.656738 144.080444 3118.827881 144.101578 3431.762695 145.083801 3799.851074 154.086075 56887.441406 158.117615 37133.894531 159.063065 3694.832031 159.091202 16052.860352 160.075607 11800.795898 161.08049 3002.879639 175.085739 2857.147949 176.126083 2115.313232 180.130447 2075.817627 189.102493 2604.173096 190.107574 5561.013672 200.127197 9533.408203 200.164917 5178.803223 201.10231 3606.223633 218.13855 677516.125 218.172363 157074.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016348966 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-6(2)4-8(10(14)15)11-7(3)5-9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=OFSHQAZDAISOMH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348966 SCANS=5939 53.820061 7575.458008 55.401939 9222.163086 56.047569 18187.484375 56.05032 340999.90625 56.05299 20664.830078 57.034328 14122.03125 58.06596 19503.195312 60.045189 91176.367188 69.070633 16869.927734 70.065849 131333.484375 73.065529 49325.253906 74.060799 39740.332031 84.044838 108985.390625 84.082047 8275.342773 88.040092 15279.943359 88.076263 41621.792969 92.551193 17180.439453 94.046677 10067.411133 97.101761 55850.648438 98.06057 9907.475586 98.096817 326963.9375 99.044533 27827.445312 101.060516 13619.972656 102.055298 334070.78125 105.070213 254526.609375 111.741241 9304.532227 116.070778 1964590.625 116.107147 143926.84375 118.08654 21199.269531 122.096657 71619.695312 126.05481 17299.035156 126.091347 435420.125 126.100792 17731.537109 129.12709 18950.498047 130.086288 17314.130859 130.122635 175206.796875 131.069489 16319.948242 133.983414 9241.443359 134.080994 105895.984375 144.101501 64505.449219 151.968857 10019.457031 158.060699 16083.058594 158.081787 421963.59375 158.117371 8509649.0 158.144699 49055.199219 159.064926 100785.335938 161.588974 10233.923828 176.127884 392126.15625 176.143372 22459.488281 177.126984 15585.730469 200.127899 160214.421875 218.138336 1825702.5 218.172516 112286.796875 218.190155 1294993.25 218.209152 55990.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348967 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-6(2)4-8(10(14)15)11-7(3)5-9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=OFSHQAZDAISOMH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348967 SCANS=5940 50.614052 1522.204956 56.050308 18096.529297 57.070641 5756.07373 59.922119 1861.854858 71.587593 1633.599609 72.08139 20152.882812 74.060707 10306.231445 75.75573 1742.800781 80.254623 1649.775513 83.086311 2310.517334 84.04493 4972.160645 84.254929 1934.684937 92.554161 6454.416504 102.055267 191825.96875 102.060532 3135.23999 105.070717 2555.575928 108.291428 2166.354004 112.076988 1912.684082 112.112503 12213.989258 116.070892 8776.40625 120.065567 32522.03125 122.207542 1924.72168 123.807083 1822.918457 130.065048 7657.390625 130.085953 3658.208252 130.122299 3765.845703 136.042694 2636.433105 140.106857 14683.834961 144.065384 27274.986328 144.101486 3164.192383 145.04924 5992.697754 146.06012 12101.96875 147.067612 23957.224609 158.117355 288777.3125 159.067871 5654.128418 159.091263 18614.539062 162.057358 2354.37793 162.062119 1888.350098 162.075897 20790.71875 172.115372 14461.936523 172.131653 18146.919922 175.062454 4009.562256 176.038086 2636.430176 176.127792 19065.599609 177.101746 2142.224121 188.594086 2060.613037 189.101791 4465.603516 190.086716 5535.303711 200.126083 1969.005371 201.10228 7656.202148 218.086838 2560.99707 218.120193 71102.726562 218.138504 116617.992188 218.157379 2461.018066 218.161591 4385.255371 218.19043 7578.323242 218.211151 6856.806152 END IONS BEGIN IONS TITLE=CCMSLIB00016348968 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C12H17NO2/c1-10(9-12(14)15)13-8-7-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,14,15) INCHIAUX=OZJCSPXCYBSJLE-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348968 SCANS=5941 52.03257 4455.365234 52.041611 5398.75293 58.06599 6827.029785 64.966728 2521.929443 69.07045 12124.074219 72.081451 5841.672852 74.097023 5720.213867 77.039322 7573.687988 79.05497 11989.895508 80.705803 2809.406494 86.096802 4712.490234 87.044327 5976.22998 88.112511 6980.140625 91.054489 8962.024414 92.033287 8711.540039 92.549492 13047.070312 93.070168 2919.238037 95.049606 5907.02002 95.060669 12348.353516 103.054558 15346.99707 104.684837 2672.340576 105.07016 1436196.75 105.07563 21560.587891 105.081444 9931.588867 105.084389 8008.429199 106.065399 46561.171875 106.071938 5316.941406 107.049133 18259.328125 107.085274 4217.973145 110.019653 2889.774414 112.087257 9929.121094 115.160423 2961.416748 116.070534 9177.427734 120.02858 5416.92041 120.080856 277987.59375 121.06485 665569.0 122.096458 177182.609375 126.127708 27329.255859 131.048981 21665.386719 131.085678 10558.68457 134.096405 6371.808594 135.04393 135598.984375 135.054504 5230.530762 138.037964 6783.35791 138.091293 3610.184814 146.096298 6377.266602 148.079758 7807.730469 148.111847 2213347.5 148.136673 13682.070312 148.143021 5802.533203 149.059525 870366.1875 150.090988 10982.023438 152.070297 32001.5625 162.127472 170468.90625 166.085953 120024.984375 167.069809 9982.250977 173.132629 2892.335938 190.122437 6853.737305 190.14119 6517.948242 190.158798 177495.78125 191.089371 6583.219727 208.117645 43173.835938 208.133163 1569784.875 208.168533 2225874.5 212.311508 3375.099365 END IONS BEGIN IONS TITLE=CCMSLIB00016348969 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C12H17NO2/c1-10(9-12(14)15)13-8-7-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,14,15) INCHIAUX=OZJCSPXCYBSJLE-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348969 SCANS=5942 52.032612 3714.723877 57.07074 12487.731445 71.086258 4756.690918 72.081398 10584.754883 74.024529 2362.310547 74.097153 28432.955078 77.03965 7859.681152 79.054787 18340.441406 86.096786 9835.704102 90.037651 3470.695557 91.054733 10704.928711 92.033508 37160.265625 92.549721 3667.744141 92.554764 2926.462891 95.049599 5607.462402 95.060837 4038.26416 95.303307 2609.269531 98.208946 3078.352783 103.054413 23876.826172 105.070068 13657.482422 106.06543 121441.226562 106.07267 3830.739746 107.0494 104841.046875 112.087379 5965.913574 116.070663 8636.094727 120.028038 12354.594727 120.062767 9995.006836 120.080917 1523261.75 120.09481 8702.526367 120.098892 8686.196289 121.064888 4697.725586 121.807549 2445.277344 126.12796 6720.447266 131.049118 86118.4375 135.022507 8318.293945 135.043961 1189824.5 138.038269 23711.722656 138.046783 3290.220459 145.101181 4901.62793 147.060974 3852.560059 147.101379 5368.802246 148.063995 7977.809082 148.075287 4443.599609 148.111786 9047.397461 149.059021 74174.984375 149.096741 2712.119385 152.070465 280707.3125 153.054581 6907.11084 162.127502 1012776.8125 163.057373 4733.290527 163.094208 4327.887695 165.11058 3340.065918 166.08606 412521.15625 173.095871 6882.770508 174.111862 7105.235352 190.121964 5846.037109 191.08992 66599.28125 191.106461 9248.173828 205.762329 2517.149658 208.118011 62388.457031 208.13298 1475020.875 208.178558 84869.28125 208.197479 3119.834229 END IONS BEGIN IONS TITLE=CCMSLIB00016348970 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C12H17NO2/c1-10(9-12(14)15)13-8-7-11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,14,15) INCHIAUX=OZJCSPXCYBSJLE-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348970 SCANS=5943 51.024029 2982.191895 52.032711 5826.560059 53.036991 2328.393311 77.03904 14370.566406 79.054573 15891.279297 79.52951 2735.217285 87.044594 10356.288086 95.049622 7293.410156 98.060318 6184.347168 103.054367 17764.050781 104.071243 2929.516113 105.038879 4280.581055 105.055496 21160.8125 105.070213 3053293.75 105.081497 12889.40332 105.084953 20374.228516 111.103531 2854.301514 113.220863 2400.385986 116.070763 27218.537109 120.080872 9259.794922 121.064873 24082.023438 122.09642 11007.164062 131.08551 19878.830078 135.044174 9921.90625 143.639511 3271.911377 146.096146 13495.626953 148.059402 5612.679688 148.087021 35077.308594 148.111908 5481822.0 148.136627 31144.314453 148.1577 8284.009766 148.170853 4627.173828 149.058975 5274.050781 150.091217 21693.84375 152.070496 3332.476807 162.127808 10970.581055 163.094666 3081.405762 190.123001 9517.1875 201.502808 3548.235352 208.045151 4916.450195 208.092041 23392.375 208.100296 17673.285156 208.132965 3538373.25 208.165741 22348.996094 208.175095 34542.023438 208.208969 4646.434082 223.248184 3587.100342 END IONS BEGIN IONS TITLE=CCMSLIB00016348971 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H18N2O3/c1-9(6-14(18)19)15-5-4-10-8-16-13-3-2-11(17)7-12(10)13/h2-3,7-9,15-17H,4-6H2,1H3,(H,18,19) INCHIAUX=WIKDBPZOGPPDDP-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348971 SCANS=5944 51.238369 1664.994019 59.061119 3241.773438 63.61797 1816.818115 65.833641 1657.031494 67.977249 1625.754395 69.460114 1801.432495 72.081482 57266.332031 90.094063 1704.631226 92.550423 5128.193848 98.096558 3214.764893 102.091492 5374.657227 104.107307 2153.475342 105.07016 7124.399902 116.107147 4980.553223 118.086357 3003.575195 120.993393 2002.968872 122.096657 4997.937012 123.117409 2326.426025 124.11232 2364.582275 127.086357 3150.303955 130.06517 9227.956055 138.102341 10745.692383 145.083817 3103.724365 146.059921 6505.725098 146.087799 2490.264648 148.075623 3382.641357 158.059845 57858.28125 160.0755 50144.664062 162.091324 5223.571289 164.069855 4557.087402 164.143143 6076.061523 165.146484 13548.948242 171.97406 1983.078369 174.078293 5919.98877 174.09137 41204.371094 175.086746 6774.25 176.070343 134396.484375 176.105652 3233.105225 188.106323 2666.506836 189.065399 4852.008301 189.101196 6737.484375 190.085892 3943.329834 192.065262 10799.108398 204.065277 195339.328125 204.137512 2452.006592 217.132919 36779.207031 231.113312 3879.03418 231.148804 27192.021484 232.206955 2473.703613 235.144073 9618.973633 263.13858 148624.015625 263.176331 33783.347656 263.217773 5276.167969 263.255768 6163.418457 END IONS BEGIN IONS TITLE=CCMSLIB00016348972 PEPMASS=263.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H18N2O3/c1-9(6-14(18)19)15-5-4-10-8-16-13-3-2-11(17)7-12(10)13/h2-3,7-9,15-17H,4-6H2,1H3,(H,18,19) INCHIAUX=WIKDBPZOGPPDDP-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348972 SCANS=5945 52.33849 1721.615356 54.53138 1618.040283 56.763969 2055.109131 58.065891 5504.782715 64.169128 1874.469849 72.081497 62703.191406 91.054733 3760.406738 92.550323 4219.208984 97.264297 2144.901123 99.091881 5155.266113 102.091553 14322.523438 105.070183 8926.986328 112.132362 2172.284668 115.054993 2124.904053 116.706108 2215.287598 119.049438 5743.214844 121.064667 10504.881836 122.096519 7399.246582 127.086639 175117.234375 130.065201 9418.052734 131.04895 2250.029541 132.044907 2775.526367 132.080185 3037.149902 137.051422 1379.04541 137.059555 79345.90625 138.102814 4650.959473 146.060089 8527.505859 148.075562 5194.303223 158.059875 52315.765625 159.067444 3859.373047 160.0755 27229.707031 162.091507 6244.190918 164.070358 9202.4375 174.078735 7208.374023 174.091248 115805.46875 175.086807 8009.671875 176.070419 144321.796875 176.093124 2855.062988 180.138077 13016.713867 184.571976 2264.438721 189.095749 2803.780518 192.065857 12573.610352 204.065323 233065.421875 211.563461 2686.056641 217.133423 47705.28125 235.14325 10528.197266 246.111984 3114.568848 263.138763 327850.125 263.175476 61469.503906 263.21051 2315.109619 263.254944 4025.924561 276.599731 2140.253174 END IONS BEGIN IONS TITLE=CCMSLIB00016348973 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H18N2O3/c1-9(6-14(18)19)15-5-4-10-8-16-13-3-2-11(17)7-12(10)13/h2-3,7-9,15-17H,4-6H2,1H3,(H,18,19) INCHIAUX=WIKDBPZOGPPDDP-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348973 SCANS=5946 55.022758 1600.985107 63.09494 1721.966187 70.388847 2188.044678 72.081467 55550.960938 81.076363 1828.825439 85.103897 1833.210327 88.357239 1949.021729 92.55069 5697.574219 102.091667 2133.466064 102.353813 1635.26355 106.572037 1745.645508 118.08638 11794.192383 121.08577 2024.295532 128.886261 1969.038452 130.064667 11921.483398 146.060333 4773.645508 146.081207 2140.578857 146.116531 3129.596191 152.749435 2199.341797 158.059799 68426.742188 160.075348 21077.585938 163.061478 3659.908203 163.565781 2104.784424 164.066849 7310.139648 174.078064 2195.137207 174.09111 3849.532715 175.086365 6214.192871 176.070404 72249.078125 177.073425 9368.542969 188.091339 2427.673584 189.095078 9231.071289 192.065155 11663.375 204.065262 164883.84375 206.101166 3735.665771 207.107803 4971.276367 217.133362 23353.619141 235.140701 5823.185059 257.913391 2000.226807 263.096619 2796.39624 263.138885 117533.9375 263.170349 7623.681152 END IONS BEGIN IONS TITLE=CCMSLIB00016348974 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Acetoacetate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C12H17NO3/c1-9(8-12(15)16)13-7-6-10-2-4-11(14)5-3-10/h2-5,9,13-14H,6-8H2,1H3,(H,15,16) INCHIAUX=IIDDQIWTSQVNAC-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch2_P2_F3.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348974 SCANS=5947 53.221439 2153.238281 53.991489 1965.461548 55.867809 1983.1427 56.050529 8090.105957 57.583321 1905.989746 58.06599 27294.25 60.081638 21399.498047 62.982609 3535.297119 70.87159 2387.603516 72.081612 6016.077637 74.024544 5435.443359 79.055061 5350.212402 88.022087 12903.911133 90.091858 26537.365234 91.054604 17637.732422 92.379028 2197.479736 92.549957 4202.125 92.555092 2820.531006 95.049858 5861.639648 95.060997 7431.93457 96.827293 2164.005371 98.090363 4992.72168 98.096863 147495.765625 100.112503 44682.773438 102.055359 7515.64502 104.01722 11421.720703 105.000954 4496.580566 106.065514 5899.867188 107.049393 24510.304688 112.050812 80274.984375 112.058701 2857.523682 112.087189 5382.84082 113.047531 14200.249023 113.054283 67153.835938 116.070831 76333.859375 118.065323 30458.927734 119.049263 69416.992188 119.057564 3356.575195 120.081078 28377.744141 121.064934 21248.810547 123.034882 4746.308105 123.037392 2820.904297 123.044151 159270.390625 123.053337 4269.375 124.087013 12449.964844 125.925262 2431.352295 126.712624 2412.561035 131.085861 7514.363281 131.974487 3124.768311 132.01123 7358.416016 134.026825 7841.962402 135.03331 2797.167236 135.043991 173467.0 136.042297 4971.52832 136.075592 356335.09375 137.026428 2508.681641 137.059677 8774.635742 138.102402 16907.90625 141.958466 2965.087402 142.122513 7601.017578 144.101761 71068.609375 145.82431 2379.607422 146.063171 13939.044922 147.043915 118203.429688 147.055786 4757.753418 150.021896 25132.492188 152.070068 13339.438477 156.014801 3137.80127 159.96904 5613.685059 160.111816 21120.796875 161.0961 3256.98999 163.055603 6393.333008 164.070404 144901.671875 164.084976 3666.163574 165.011292 3024.115967 165.021774 131764.875 165.054428 556850.6875 165.085632 3238.801758 165.090942 5456.549316 166.053207 5555.157227 178.09082 12469.378906 178.122421 556242.4375 182.047791 15810.790039 182.080963 98943.054688 192.068985 15682.21875 206.117294 39696.753906 206.146576 3948.435059 206.164886 42481.808594 207.062637 2827.601807 207.101532 5035.004395 224.050095 3017.563232 224.094131 298741.5 224.12735 923980.125 224.146103 7519.591309 224.174866 166607.359375 224.208511 21738.625 241.499588 2542.014893 END IONS BEGIN IONS TITLE=CCMSLIB00016348975 PEPMASS=258.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO3P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=FBCCHTQNCUTFOQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348975 SCANS=5948 55.20752 1645.985107 56.578781 2165.876709 58.047508 1729.724731 58.110439 1806.401123 73.997383 1939.427246 75.931824 2070.423828 89.090469 2035.010986 91.054688 5244.578613 92.551086 7165.444824 95.060638 6150.347168 105.070183 50571.582031 105.077049 3055.929199 115.054466 3253.719727 117.069809 2872.589111 123.203247 2453.208252 124.08709 68640.140625 126.031677 15945.385742 126.102707 6747.926758 131.085892 5610.547852 133.101181 1321533.25 133.121857 7933.043945 147.081085 3055.962646 153.382721 2384.356445 176.143127 45426.351562 185.107513 5432.999023 205.123001 3598.310791 215.154404 21336.738281 223.168503 3144.559326 227.15361 13743.623047 240.13591 3096.125244 258.125153 102439.109375 258.149994 6885.483887 258.196228 736616.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348976 PEPMASS=258.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO3P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=FBCCHTQNCUTFOQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348976 SCANS=5949 54.09837 7887.432617 64.497757 7556.409668 68.870438 7982.487793 71.982773 89776.976562 86.015404 199395.4375 90.977173 34820.304688 91.05484 36826.03125 92.552208 50538.167969 105.070236 237519.109375 109.30423 10711.74707 117.069977 11422.547852 118.077744 22808.857422 124.087051 65023.195312 126.031769 100998.804688 131.085663 25403.214844 133.101196 6305848.5 133.122208 38094.273438 151.563507 9068.611328 163.612015 9665.373047 176.143173 38196.164062 206.787415 9975.165039 215.154022 16482.357422 227.153687 17202.052734 240.135437 9951.910156 258.125 758267.9375 258.196228 774532.75 258.236572 11989.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016348977 PEPMASS=258.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO3P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=FBCCHTQNCUTFOQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348977 SCANS=5950 55.23856 3256.768311 56.899929 4100.818848 63.787361 3239.807373 71.982712 10708.996094 86.015549 28367.796875 90.97699 6848.05957 91.054817 15939.870117 92.551453 6680.435547 93.070374 5469.421387 95.06073 9201.389648 105.070198 123768.976562 109.026512 22305.136719 117.070122 9627.482422 118.077927 9893.09375 121.037483 4435.571777 124.015671 6324.592773 124.087051 138478.0625 126.031723 35113.105469 126.102463 8253.533203 131.085297 12466.536133 133.061768 5121.591309 133.101212 3188261.75 133.121674 19372.792969 139.779541 4150.077637 176.143311 82712.226562 185.107895 7429.616699 215.154282 33632.785156 227.153702 24859.308594 231.654144 3930.671387 240.136383 28186.429688 258.125183 280953.5625 258.148438 72620.320312 258.196228 1599559.125 266.056458 4288.24707 277.975372 5136.493652 END IONS BEGIN IONS TITLE=CCMSLIB00016348978 PEPMASS=280.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO3P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=FBCCHTQNCUTFOQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348978 SCANS=5951 52.011471 28172.707031 52.18412 30738.917969 56.98436 26669.566406 60.284901 27089.992188 71.98262 134084.078125 86.010643 50221.738281 86.015427 455115.84375 90.977219 89896.820312 92.551018 118369.359375 101.971626 161684.8125 105.070328 86457.921875 130.00293 1031662.375 130.987045 113507.6875 133.101212 2356908.75 145.997818 110574.898438 148.013504 586409.75 169.625183 42456.914062 234.065338 264013.625 252.076248 178217.59375 262.096649 2359281.75 268.194824 39449.507812 280.107178 8706844.0 280.173248 415395.0625 298.116913 56840.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016348979 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C18H21NO2/c1-13(2)15-10-8-14(9-11-15)12-19-17(18(20)21)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21) INCHIAUX=LWMTWJHYPLOMDQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348979 SCANS=5952 73.629517 539225.4375 85.322517 531661.4375 91.054939 1323371.625 92.549217 2354270.5 92.555519 1204407.75 98.161209 612325.5 103.190613 546579.1875 105.070358 4022942.0 107.085762 681849.3125 115.05481 858188.125 117.070419 795683.4375 118.065453 5148726.0 123.044121 1108059.5 128.943527 553295.3125 131.086121 681504.6875 133.101105 136165904.0 136.076263 489460.21875 137.059464 616793.1875 146.050308 349325.9375 146.059769 18500316.0 147.044174 1244141.875 148.111832 4668835.0 149.688217 576141.375 151.062393 558815.5625 155.087143 551473.6875 158.849991 587634.3125 162.055344 759926.8125 164.056198 980399.8125 164.070343 28499286.0 173.05928 602223.75 179.085373 2228964.0 193.064514 1506953.375 207.080185 8425158.0 211.075027 16401411.0 213.092224 796452.125 221.132141 1983021.875 224.082306 2451073.75 224.325211 496809.3125 225.06749 623513.375 225.090607 40146904.0 225.113281 846883.125 248.423096 482321.90625 249.127914 5724119.5 255.13765 1953711.5 265.122833 813923.125 267.137482 36310384.0 284.164032 123374632.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348980 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C18H21NO2/c1-13(2)15-10-8-14(9-11-15)12-19-17(18(20)21)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21) INCHIAUX=LWMTWJHYPLOMDQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348980 SCANS=5953 51.376652 82465.21875 62.480652 80326.226562 66.499603 88404.164062 91.054657 1043651.125 93.070351 130491.226562 105.070259 7833189.5 105.07576 102325.390625 115.054443 206504.5625 117.069923 351519.96875 118.077957 315136.875 131.085556 847484.375 133.06218 227073.8125 133.080048 859874.5625 133.084885 660613.375 133.101196 138796432.0 133.122177 858425.5625 178.325562 121105.21875 267.137146 130272.898438 284.164154 2555447.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348981 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C18H21NO2/c1-13(2)15-10-8-14(9-11-15)12-19-17(18(20)21)16-6-4-3-5-7-16/h3-11,13,17,19H,12H2,1-2H3,(H,20,21) INCHIAUX=LWMTWJHYPLOMDQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1133 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348981 SCANS=5954 52.166271 198170.640625 52.542782 183718.25 54.899422 232840.671875 60.697121 195270.109375 73.813553 222530.953125 91.054787 739317.125 92.377472 251118.796875 92.550247 1651806.5 105.070282 7061906.5 117.070084 437459.5 118.077766 487149.75 131.085648 740534.375 133.101212 129143624.0 134.104385 389658.46875 150.055649 718453.9375 151.063202 1362396.125 162.128235 280303.625 180.4375 251069.921875 225.091827 402858.78125 284.164368 3698117.0 306.827209 348998.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016348982 PEPMASS=359.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C19H22N2O5/c1-12(2)15-6-3-13(4-7-15)11-20-16(19(23)24)9-14-5-8-18(22)17(10-14)21(25)26/h3-8,10,12,16,20,22H,9,11H2,1-2H3,(H,23,24)/t16-/m0/s1 INCHIAUX=AZPWYWCQGWDJLL-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:984 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348982 SCANS=5955 52.287338 26762.371094 52.476711 28864.96875 55.020611 29922.246094 56.48296 25656.064453 56.756939 27760.265625 59.36586 26697.257812 64.385857 33629.039062 68.822937 31569.095703 91.054611 213280.125 92.54921 151272.78125 92.555397 74558.679688 102.004936 31196.337891 103.703796 30810.775391 105.070282 1402965.5 117.070183 69706.898438 118.078087 69732.976562 131.085602 137788.015625 133.101227 21249240.0 133.122437 136290.0 133.134354 53038.679688 133.145203 36380.605469 157.919891 34839.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016348983 PEPMASS=359.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C19H22N2O5/c1-12(2)15-6-3-13(4-7-15)11-20-16(19(23)24)9-14-5-8-18(22)17(10-14)21(25)26/h3-8,10,12,16,20,22H,9,11H2,1-2H3,(H,23,24)/t16-/m0/s1 INCHIAUX=AZPWYWCQGWDJLL-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348983 SCANS=5956 57.510921 23124.644531 58.258141 23359.798828 69.053047 28714.617188 76.760406 27426.992188 91.054848 258748.859375 92.54937 128176.195312 92.555687 42598.746094 93.070297 34132.679688 96.648827 27848.185547 100.423264 25045.507812 105.070251 2193750.5 108.044907 25199.501953 115.054909 42960.75 117.070358 82661.875 118.07766 90826.09375 129.778595 33421.652344 131.085632 243568.578125 133.080048 185414.828125 133.08493 138567.640625 133.101166 30252104.0 133.122101 193598.875 147.711533 34838.9375 210.127609 336006.78125 217.118118 30855.568359 269.82843 30181.4375 341.199646 62079.964844 359.165497 31290.472656 359.211121 577012.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016348984 PEPMASS=359.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C19H22N2O5/c1-12(2)15-6-3-13(4-7-15)11-20-16(19(23)24)9-14-5-8-18(22)17(10-14)21(25)26/h3-8,10,12,16,20,22H,9,11H2,1-2H3,(H,23,24)/t16-/m0/s1 INCHIAUX=AZPWYWCQGWDJLL-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:2432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348984 SCANS=5957 50.335678 1803.628906 50.761349 1992.183105 54.78595 1871.973145 61.646671 2020.960205 61.741058 1856.580444 70.503487 1999.193481 91.054642 2145.318604 92.552162 9467.132812 99.507767 2039.659302 105.07016 13355.488281 110.537193 2425.578369 133.101166 163122.984375 181.285278 2330.650391 210.128021 3270.466797 269.402954 2571.55835 290.974213 3080.128418 298.153625 2395.515625 299.983063 2559.239258 359.212067 3259.520996 END IONS BEGIN IONS TITLE=CCMSLIB00016348985 PEPMASS=323.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccc(C(C)C)cc3)c2c1 INCHI=InChI=1S/C21H26N2O/c1-15(2)17-6-4-16(5-7-17)13-22-11-10-18-14-23-21-9-8-19(24-3)12-20(18)21/h4-9,12,14-15,22-23H,10-11,13H2,1-3H3 INCHIAUX=PEYKWHCNNLUKMA-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348985 SCANS=5958 54.361809 121374.789062 63.57328 126013.960938 66.614449 155764.46875 77.034882 129375.914062 92.552322 533605.0625 92.919128 172427.390625 96.20369 160146.828125 101.919769 175366.09375 105.070213 1430813.75 108.438393 164634.078125 112.847603 143642.875 117.07003 573467.5 131.085831 408889.40625 133.101151 32548278.0 143.073151 227754.46875 148.075317 506689.125 155.072388 162935.34375 156.79686 150205.375 159.067505 1071170.5 159.117111 196711.921875 160.075623 572764.8125 162.091278 4577155.5 162.127457 6514422.5 173.084442 282255.75 174.091232 50999208.0 174.122055 236305.375 186.091324 1187425.125 189.102081 438227.96875 225.117004 198886.875 248.106842 506185.5625 249.113953 204861.359375 262.122284 350101.3125 263.130646 563322.75 264.137939 3351447.25 291.161072 397656.125 294.185181 363093.125 306.148315 379335.03125 306.184845 18270656.0 323.211487 5716285.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348986 PEPMASS=263.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCCNC(=N)N)cc1 INCHI=InChI=1S/C15H26N4/c1-12(2)14-7-5-13(6-8-14)11-18-9-3-4-10-19-15(16)17/h5-8,12,18H,3-4,9-11H2,1-2H3,(H4,16,17,19) INCHIAUX=VCGMGRIPYKHBKH-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348986 SCANS=5959 50.745689 156244.140625 51.83984 166011.859375 56.10918 143852.359375 56.256409 174866.015625 60.0564 853487.9375 70.065849 1451083.25 72.081543 3704506.25 73.189537 191675.5 81.609207 173434.703125 91.055031 437462.34375 92.550262 820578.0 97.076424 2502611.5 100.56469 207312.6875 103.342072 204237.28125 105.070122 1431118.375 114.102837 49387808.0 118.078102 268727.1875 133.093246 959370.125 133.101151 68442696.0 136.541306 189798.296875 190.604263 186843.921875 192.14946 425472.0 204.174591 49232068.0 246.196472 2958211.25 263.222717 57448680.0 279.165558 204799.875 279.267456 189199.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016348987 PEPMASS=263.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(=N)NCCCCN)cc1 INCHI=InChI=1S/C15H26N4/c1-12(2)14-7-5-13(6-8-14)11-19-15(17)18-10-4-3-9-16/h5-8,12H,3-4,9-11,16H2,1-2H3,(H3,17,18,19) INCHIAUX=QUVUOGWCNLBNBQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348987 SCANS=5960 50.745689 156244.140625 51.83984 166011.859375 56.10918 143852.359375 56.256409 174866.015625 60.0564 853487.9375 70.065849 1451083.25 72.081543 3704506.25 73.189537 191675.5 81.609207 173434.703125 91.055031 437462.34375 92.550262 820578.0 97.076424 2502611.5 100.56469 207312.6875 103.342072 204237.28125 105.070122 1431118.375 114.102837 49387808.0 118.078102 268727.1875 133.093246 959370.125 133.101151 68442696.0 136.541306 189798.296875 190.604263 186843.921875 192.14946 425472.0 204.174591 49232068.0 246.196472 2958211.25 263.222717 57448680.0 279.165558 204799.875 279.267456 189199.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016348988 PEPMASS=309.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCONC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N4O3/c1-10(2)12-5-3-11(4-6-12)9-18-13(14(20)21)7-8-22-19-15(16)17/h3-6,10,13,18H,7-9H2,1-2H3,(H,20,21)(H4,16,17,19)/t13-/m0/s1 INCHIAUX=APAMFWQRIOAISA-ZDUSSCGKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348988 SCANS=5961 50.619362 16890.388672 53.221569 15126.973633 58.041019 16778.574219 60.056339 21547.169922 71.138733 15371.102539 72.045143 161006.375 74.060829 45756.128906 76.051247 130273.585938 79.054901 20483.75 79.994377 17004.669922 81.247292 16831.988281 91.054657 189125.6875 92.224083 18776.1875 92.551727 135327.5 93.070358 46755.371094 97.93766 18956.335938 102.066467 29673.074219 103.054077 18374.572266 105.070251 1187692.125 115.054703 37309.0625 116.082047 52788.714844 117.07016 53225.410156 118.050133 1288834.75 118.078148 72072.789062 120.065773 273121.5 131.085388 118137.109375 133.062866 31192.820312 133.07402 67210.789062 133.101242 23816804.0 133.122238 157567.140625 133.134018 33139.769531 134.104523 39672.597656 135.076279 200493.703125 146.096512 75128.882812 148.087189 33139.507812 148.111877 472305.84375 155.856888 17860.822266 158.054443 21075.015625 160.071625 4901949.5 160.09906 26868.193359 161.10733 37735.644531 162.128326 39181.140625 173.107315 289280.15625 177.098175 73489.640625 188.143356 1607561.25 190.133881 203178.515625 192.149841 37758.183594 208.144547 385606.46875 234.14827 203886.0625 250.145004 26179.763672 263.186829 40769.3125 264.171234 42811.105469 267.169739 50848.925781 289.451355 22017.972656 291.180756 54799.277344 292.166107 360288.65625 309.191803 7661456.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348989 PEPMASS=309.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(=N)NOCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N4O3/c1-10(2)12-5-3-11(4-6-12)9-18-15(17)19-22-8-7-13(16)14(20)21/h3-6,10,13H,7-9,16H2,1-2H3,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=LGSLRRRKGFNWEE-ZDUSSCGKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348989 SCANS=5962 50.619362 16890.388672 53.221569 15126.973633 58.041019 16778.574219 60.056339 21547.169922 71.138733 15371.102539 72.045143 161006.375 74.060829 45756.128906 76.051247 130273.585938 79.054901 20483.75 79.994377 17004.669922 81.247292 16831.988281 91.054657 189125.6875 92.224083 18776.1875 92.551727 135327.5 93.070358 46755.371094 97.93766 18956.335938 102.066467 29673.074219 103.054077 18374.572266 105.070251 1187692.125 115.054703 37309.0625 116.082047 52788.714844 117.07016 53225.410156 118.050133 1288834.75 118.078148 72072.789062 120.065773 273121.5 131.085388 118137.109375 133.062866 31192.820312 133.07402 67210.789062 133.101242 23816804.0 133.122238 157567.140625 133.134018 33139.769531 134.104523 39672.597656 135.076279 200493.703125 146.096512 75128.882812 148.087189 33139.507812 148.111877 472305.84375 155.856888 17860.822266 158.054443 21075.015625 160.071625 4901949.5 160.09906 26868.193359 161.10733 37735.644531 162.128326 39181.140625 173.107315 289280.15625 177.098175 73489.640625 188.143356 1607561.25 190.133881 203178.515625 192.149841 37758.183594 208.144547 385606.46875 234.14827 203886.0625 250.145004 26179.763672 263.186829 40769.3125 264.171234 42811.105469 267.169739 50848.925781 289.451355 22017.972656 291.180756 54799.277344 292.166107 360288.65625 309.191803 7661456.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348990 PEPMASS=286.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C18H23NO2/c1-13(2)16-6-3-15(4-7-16)12-19-10-9-14-5-8-17(20)18(21)11-14/h3-8,11,13,19-21H,9-10,12H2,1-2H3 INCHIAUX=VVKODDMCYPUKRR-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348990 SCANS=5963 51.646389 36373.894531 91.054741 210998.703125 92.548409 162833.40625 92.554962 188488.75 93.070374 43523.707031 100.777237 45931.089844 103.055077 48579.597656 105.070198 1909456.75 106.073868 50679.59375 107.812286 50419.898438 112.670273 43367.027344 117.070091 190799.890625 118.065361 75303.054688 118.077827 58707.957031 123.043983 70149.0625 131.085709 186168.375 133.062195 55006.378906 133.080124 208990.0 133.084885 149208.640625 133.101166 35633920.0 133.122147 218163.34375 133.127625 71438.3125 134.104416 1392027.75 135.044083 124893.820312 135.107742 660799.25 137.059662 256178.6875 146.060059 106946.367188 147.063065 176050.203125 148.066574 83049.257812 149.059692 116430.773438 152.07077 358228.71875 164.070847 128241.289062 165.073837 305201.59375 166.076309 209710.703125 181.101303 187081.921875 197.255432 52758.363281 208.084946 70023.710938 209.095123 205016.921875 212.078186 115970.867188 213.081924 190026.25 225.089813 173081.71875 226.093384 288767.5625 227.107407 2379012.5 251.135803 88057.570312 269.151184 1107456.375 286.176605 4970851.5 END IONS BEGIN IONS TITLE=CCMSLIB00016348991 PEPMASS=286.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C18H23NO2/c1-13(2)16-6-3-15(4-7-16)12-19-10-9-14-5-8-17(20)18(21)11-14/h3-8,11,13,19-21H,9-10,12H2,1-2H3 INCHIAUX=VVKODDMCYPUKRR-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348991 SCANS=5964 64.863663 47399.90625 65.536217 62128.195312 75.221603 57145.667969 81.55896 53412.347656 84.303642 61202.230469 85.840843 55305.261719 88.640579 54038.546875 90.05455 49722.214844 91.054871 218416.265625 91.949432 55612.050781 92.553673 167382.5 105.070251 2156251.25 117.070267 161085.609375 121.220734 60584.21875 123.044228 75795.226562 131.085693 270053.46875 133.056152 64092.140625 133.080276 211525.234375 133.084976 228337.796875 133.101181 39738196.0 133.122421 259034.546875 134.104431 143424.546875 135.043747 83491.742188 137.059647 187374.84375 149.059769 169923.109375 152.070694 314950.875 152.118759 103020.84375 181.101044 178333.71875 209.09639 248554.796875 225.090622 173125.359375 227.106506 2785432.25 265.694366 65168.898438 269.15329 1036524.125 286.134094 61440.71875 286.147675 108446.679688 286.17984 4150786.75 286.225952 428961.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016348992 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCC(=O)O)cc1 INCHI=InChI=1S/C14H21NO2/c1-11(2)13-7-5-12(6-8-13)10-15-9-3-4-14(16)17/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=QTBBVCOJJGSGKI-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348992 SCANS=5965 50.455669 243358.640625 58.59449 276120.875 91.054573 1997530.875 92.547997 610443.375 92.554253 1405360.375 98.308807 313538.84375 102.055603 976719.1875 105.070236 14791326.0 115.055069 368829.0625 117.069946 749863.6875 118.078072 970259.8125 130.688293 340175.3125 131.085388 1151163.25 133.080017 2573421.75 133.101181 391700192.0 133.122055 2433522.25 133.145584 455233.78125 159.802216 353926.53125 171.329514 342258.0625 236.164307 47797672.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348993 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCC(=O)O)cc1 INCHI=InChI=1S/C14H21NO2/c1-11(2)13-7-5-12(6-8-13)10-15-9-3-4-14(16)17/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=QTBBVCOJJGSGKI-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348993 SCANS=5966 50.572849 341778.96875 55.062519 408561.53125 65.904121 376634.15625 68.291817 419292.125 75.365997 408148.78125 79.154602 404088.40625 81.418419 401721.9375 91.054764 1288896.375 91.3377 450730.5625 92.550232 906169.8125 93.070374 881390.6875 102.427437 390002.5 105.070267 13700088.0 105.07711 757506.0 117.07045 891460.5 118.077789 868556.5 131.085663 901598.625 133.079941 2273676.0 133.101196 331574240.0 133.122055 1952744.375 152.967636 510042.0625 236.139816 1218676.25 236.164291 40937016.0 END IONS BEGIN IONS TITLE=CCMSLIB00016348994 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCC(=O)O)cc1 INCHI=InChI=1S/C14H21NO2/c1-11(2)13-7-5-12(6-8-13)10-15-9-3-4-14(16)17/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=QTBBVCOJJGSGKI-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348994 SCANS=5967 51.37891 328773.28125 53.0961 348557.5625 53.590611 315521.4375 57.02401 322198.21875 57.73671 326113.40625 72.682243 366401.65625 80.772598 432726.90625 91.054901 993896.5625 92.551903 1147339.5 105.070251 7960203.0 117.070312 907203.625 118.078323 481264.5 131.08548 683896.875 133.080185 1410750.875 133.084991 1658580.75 133.101212 267434432.0 133.122406 1606774.0 162.661514 422215.21875 221.063782 485705.84375 222.652771 359513.53125 236.139923 612269.25 236.164337 32084430.0 236.18895 891487.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016348995 PEPMASS=258.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCC(=O)O)cc1 INCHI=InChI=1S/C14H21NO2/c1-11(2)13-7-5-12(6-8-13)10-15-9-3-4-14(16)17/h5-8,11,15H,3-4,9-10H2,1-2H3,(H,16,17) INCHIAUX=QTBBVCOJJGSGKI-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348995 SCANS=5968 53.17025 1674.391479 56.75444 1716.347778 65.368103 1752.131226 80.014023 1776.681763 86.096947 3945.245117 92.554382 2028.509033 94.000778 2006.235718 95.055542 1893.977051 95.060806 14839.042969 97.44561 1874.428955 103.520828 1964.077637 105.070007 7021.333496 109.019043 3060.94043 109.026352 64430.914062 116.926117 2063.635498 121.099251 2012.721436 122.096382 4094.677734 133.101273 18233.203125 134.103851 4766.892578 135.107468 8160.862305 136.110931 6081.438965 147.08017 7710.493652 172.109726 3607.890625 201.068314 2112.383057 240.111847 3715.60083 240.135117 65967.796875 258.145477 200141.6875 258.202789 10291.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016348996 PEPMASS=244.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C15H21N3/c1-12(2)14-5-3-13(4-6-14)9-16-8-7-15-10-17-11-18-15/h3-6,10-12,16H,7-9H2,1-2H3,(H,17,18) INCHIAUX=IFCFUJFCCMNNJM-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348996 SCANS=5969 51.430111 216794.203125 52.207611 182770.59375 61.044159 636869.9375 61.611031 206287.28125 74.9729 220672.8125 77.039352 280363.4375 82.617149 226980.828125 83.060989 5136455.5 84.294579 217049.109375 84.79673 233690.359375 86.01207 189628.890625 91.05484 1820243.25 92.55336 1371829.875 93.045288 315224.46875 93.070389 297489.5625 95.060707 1156934.625 105.064453 281368.15625 105.070198 15801625.0 107.060753 726084.125 110.063782 447134.84375 110.071617 15091864.0 110.077141 294771.46875 110.079453 439726.90625 112.087402 2959173.5 117.070183 813002.875 118.071152 246200.765625 118.078407 1002350.9375 124.086761 525438.9375 131.085403 1588716.375 133.055237 201349.46875 133.062561 464333.78125 133.07991 2514813.5 133.101181 370023552.0 133.122009 2080228.875 133.144897 509506.78125 162.12767 742478.8125 181.321686 243994.9375 183.091141 547969.5625 185.107254 9517718.0 185.12413 417861.71875 193.514786 229362.15625 215.1539 707660.875 227.130905 559389.6875 227.153961 16230516.0 227.177185 345588.09375 238.699356 236892.59375 244.12793 1868859.25 244.140182 928709.9375 244.180603 262062016.0 244.232162 1607254.25 249.573669 218493.375 END IONS BEGIN IONS TITLE=CCMSLIB00016348997 PEPMASS=321.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(=N)NCCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C17H28N4O2/c1-12(2)14-8-6-13(7-9-14)11-21-17(19)20-10-4-3-5-15(18)16(22)23/h6-9,12,15H,3-5,10-11,18H2,1-2H3,(H,22,23)(H3,19,20,21)/t15-/m0/s1 INCHIAUX=ZDAXGRRCLGBMPQ-HNNXBMFYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348997 SCANS=5970 52.790821 746594.875 60.056431 2281736.0 63.06868 692717.0 63.297001 662816.25 66.086456 711137.6875 67.66642 654682.5 73.064087 884985.8125 79.688843 746961.125 80.305817 802513.9375 84.081413 14811405.0 85.065201 695567.9375 86.097023 2086544.125 91.054779 1854469.875 92.553909 922931.125 101.095261 4736523.5 102.567993 771921.875 102.626503 886602.125 105.070343 9883828.0 112.075691 3015066.25 116.888771 738103.5 118.077393 823360.875 124.985931 797697.625 126.102882 11245565.0 127.086746 1792056.5 128.010956 836037.4375 128.11824 7543364.5 130.086227 6950734.0 131.086136 1072455.75 133.101227 298822272.0 140.661575 764272.375 144.113159 101819704.0 147.112732 3343947.25 150.127716 1320800.375 154.097092 3287739.25 170.117569 820599.625 172.108047 7637501.0 188.109497 904061.25 188.112213 510604.21875 188.126617 26214824.0 189.1353 1761030.5 192.149445 1600800.25 218.189697 4274853.0 260.211426 1899398.75 261.196045 2135291.75 262.180634 7010770.5 276.206696 18227792.0 277.238708 6445978.5 279.206787 2210925.75 303.215668 1393215.25 304.201447 12868563.0 321.150391 2396290.25 321.228241 367777056.0 321.307434 2714401.5 332.322449 932610.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348998 PEPMASS=321.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C17H28N4O2/c1-12(2)14-8-6-13(7-9-14)11-21-15(16(22)23)5-3-4-10-20-17(18)19/h6-9,12,15,21H,3-5,10-11H2,1-2H3,(H,22,23)(H4,18,19,20)/t15-/m0/s1 INCHIAUX=VQGDIOMYKNFIPF-HNNXBMFYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348998 SCANS=5971 52.790821 746594.875 60.056431 2281736.0 63.06868 692717.0 63.297001 662816.25 66.086456 711137.6875 67.66642 654682.5 73.064087 884985.8125 79.688843 746961.125 80.305817 802513.9375 84.081413 14811405.0 85.065201 695567.9375 86.097023 2086544.125 91.054779 1854469.875 92.553909 922931.125 101.095261 4736523.5 102.567993 771921.875 102.626503 886602.125 105.070343 9883828.0 112.075691 3015066.25 116.888771 738103.5 118.077393 823360.875 124.985931 797697.625 126.102882 11245565.0 127.086746 1792056.5 128.010956 836037.4375 128.11824 7543364.5 130.086227 6950734.0 131.086136 1072455.75 133.101227 298822272.0 140.661575 764272.375 144.113159 101819704.0 147.112732 3343947.25 150.127716 1320800.375 154.097092 3287739.25 170.117569 820599.625 172.108047 7637501.0 188.109497 904061.25 188.112213 510604.21875 188.126617 26214824.0 189.1353 1761030.5 192.149445 1600800.25 218.189697 4274853.0 260.211426 1899398.75 261.196045 2135291.75 262.180634 7010770.5 276.206696 18227792.0 277.238708 6445978.5 279.206787 2210925.75 303.215668 1393215.25 304.201447 12868563.0 321.150391 2396290.25 321.228241 367777056.0 321.307434 2714401.5 332.322449 932610.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016348999 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN2CC(O)CC2C(=O)O)cc1 INCHI=InChI=1S/C15H21NO3/c1-10(2)12-5-3-11(4-6-12)8-16-9-13(17)7-14(16)15(18)19/h3-6,10,13-14,17H,7-9H2,1-2H3,(H,18,19) INCHIAUX=KWRLIMNPWJMPDL-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016348999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016348999 SCANS=5972 57.581009 952081.25 58.602871 943961.0625 84.885567 1026158.4375 91.054893 3867392.25 92.547997 2429404.0 92.554298 4944496.0 98.123131 1182185.875 105.07032 22198548.0 118.077957 1592301.875 130.049866 8163727.0 131.085541 1953580.875 133.101196 613195456.0 133.121811 3870066.0 264.159241 128750248.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349000 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN2CC(O)CC2C(=O)O)cc1 INCHI=InChI=1S/C15H21NO3/c1-10(2)12-5-3-11(4-6-12)8-16-9-13(17)7-14(16)15(18)19/h3-6,10,13-14,17H,7-9H2,1-2H3,(H,18,19) INCHIAUX=KWRLIMNPWJMPDL-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349000 SCANS=5973 67.933189 183085.203125 74.573174 216640.328125 91.054863 1563037.5 92.55323 1269477.75 93.070374 204865.609375 105.070251 12088383.0 105.075821 261613.078125 115.054718 448981.15625 117.06987 746470.3125 118.077927 598756.6875 130.05014 1717803.625 131.085541 1275013.25 132.065277 246800.9375 133.080002 1628409.625 133.084869 1111094.0 133.101227 251699696.0 133.122101 1479685.75 257.204376 215683.859375 264.159271 23017798.0 264.194672 2349627.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349001 PEPMASS=330.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)cc1 INCHI=InChI=1S/C19H23NO4/c1-12(2)15-6-3-13(4-7-15)11-20-16(19(23)24)9-14-5-8-17(21)18(22)10-14/h3-8,10,12,16,20-22H,9,11H2,1-2H3,(H,23,24) INCHIAUX=KWDLPDNZRUEYMJ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349001 SCANS=5974 50.10894 159816.078125 51.211571 154992.609375 51.622089 161038.59375 54.747059 186829.5625 55.20327 168478.3125 59.188141 156187.8125 63.401539 143111.59375 72.31263 166059.625 74.812439 161263.171875 78.576347 187923.59375 91.054787 1667420.25 92.552208 533752.375 93.070236 361613.9375 105.070236 12522596.0 115.054382 234357.21875 117.070053 349514.03125 118.078003 850086.375 131.085648 917953.625 133.080048 1365264.375 133.084854 996109.25 133.101212 226069696.0 133.122177 1484203.125 142.802063 198038.71875 147.044098 215779.703125 151.954865 169520.953125 152.070602 291822.8125 164.070267 690561.6875 193.049118 1186101.125 210.076157 440104.625 225.091263 275714.84375 258.776672 183097.84375 267.138336 395930.375 284.165405 1489875.75 313.142242 478320.21875 330.169617 8323906.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349002 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-11(2)9-15(16(18)19)17-10-13-5-7-14(8-6-13)12(3)4/h5-8,11-12,15,17H,9-10H2,1-4H3,(H,18,19) INCHIAUX=BMCRMIZDBAGSBO-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349002 SCANS=5975 75.733253 186434.84375 82.305229 195658.578125 91.054573 1331507.25 92.549599 537987.4375 92.554977 430002.3125 93.070442 343274.15625 94.898613 189036.640625 95.198341 185194.0625 105.070267 11122383.0 105.075974 173668.640625 117.070557 993841.9375 118.077766 504068.28125 130.049911 2844241.5 131.085541 1156047.25 133.057739 252185.1875 133.061401 226477.03125 133.079941 1766443.5 133.101212 268421424.0 133.122009 1639062.125 264.159241 36829320.0 264.194244 2697225.25 264.220062 249390.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016349003 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-11(2)9-15(16(18)19)17-10-13-5-7-14(8-6-13)12(3)4/h5-8,11-12,15,17H,9-10H2,1-4H3,(H,18,19) INCHIAUX=BMCRMIZDBAGSBO-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349003 SCANS=5976 51.347771 236211.171875 53.471291 204974.75 58.2729 201975.015625 66.467941 230302.71875 82.589233 271283.46875 91.05468 1649393.5 92.552437 515551.15625 93.070351 308656.09375 105.06321 625441.5 105.070267 11735833.0 115.054291 351957.6875 117.070183 623287.6875 117.557037 267570.34375 118.077911 592014.625 131.085526 1133437.875 133.058212 332290.28125 133.06134 356418.71875 133.080078 1554882.25 133.084869 1033883.9375 133.101212 245405968.0 133.122177 1444925.25 133.61853 248836.453125 148.168076 288984.21875 162.679123 267396.84375 202.465729 293782.78125 223.420944 282666.9375 224.615204 274042.21875 245.789124 324200.375 264.19577 6850349.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349004 PEPMASS=272.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C13H21NO3S/c1-11(2)13-6-4-12(5-7-13)10-14(3)8-9-18(15,16)17/h4-7,11H,8-10H2,1-3H3,(H,15,16,17) INCHIAUX=KXLBQNFTRAKNEE-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349004 SCANS=5977 86.694939 115798.929688 91.054909 588488.5 92.553963 683807.1875 105.063118 244151.015625 105.070251 3901928.25 115.054169 133052.578125 117.070541 235715.9375 118.077744 229992.984375 131.085648 516081.875 133.101212 92285520.0 133.121719 548109.9375 138.022064 236036.09375 138.101959 143527.96875 140.037521 4131346.0 177.87796 137786.65625 196.84552 125951.195312 265.796356 131389.25 271.077759 121013.484375 272.131378 4962060.5 272.211426 559025.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349005 PEPMASS=272.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C13H21NO3S/c1-11(2)13-6-4-12(5-7-13)10-14(3)8-9-18(15,16)17/h4-7,11H,8-10H2,1-3H3,(H,15,16,17) INCHIAUX=KXLBQNFTRAKNEE-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:989 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349005 SCANS=5978 69.430153 119529.914062 71.679626 105046.273438 72.905197 150824.96875 91.054863 525514.25 92.553864 786656.1875 105.063164 256500.390625 105.070236 4776977.5 117.069618 265174.625 118.077911 299919.1875 131.085342 364566.125 133.101196 94132448.0 133.122345 637987.25 133.140991 175769.328125 138.022125 138012.421875 140.026596 140029.640625 140.037598 4016867.0 158.602036 144526.828125 187.153152 131778.671875 213.520874 138498.28125 272.101654 301377.125 272.131073 4776744.0 272.210846 257305.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349006 PEPMASS=272.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C13H21NO3S/c1-11(2)13-6-4-12(5-7-13)10-14(3)8-9-18(15,16)17/h4-7,11H,8-10H2,1-3H3,(H,15,16,17) INCHIAUX=KXLBQNFTRAKNEE-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:4850 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349006 SCANS=5979 71.580307 2021.474731 87.232246 1792.030029 97.302544 1885.605957 105.070038 4235.31543 109.101768 1837.815186 131.211182 1958.094849 133.101166 175329.515625 134.104767 3779.915527 140.037582 8801.924805 200.330139 1805.439331 224.875061 2245.073975 244.182327 2990.369385 254.248459 3175.70166 272.131348 18182.269531 272.259064 3530.968262 END IONS BEGIN IONS TITLE=CCMSLIB00016349007 PEPMASS=294.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C13H21NO3S/c1-11(2)13-6-4-12(5-7-13)10-14(3)8-9-18(15,16)17/h4-7,11H,8-10H2,1-3H3,(H,15,16,17) INCHIAUX=KXLBQNFTRAKNEE-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349007 SCANS=5980 57.009178 1753.722412 91.054443 4847.836426 92.553131 2419.091064 105.070137 33768.722656 117.069847 3863.360596 131.085831 5353.244629 133.101166 738445.9375 134.104584 23603.105469 144.080734 15305.473633 145.08403 11859.208008 147.116714 5475.930176 159.990509 3310.262207 160.003769 49027.453125 162.01915 27201.259766 162.127991 3596.084961 163.131027 2984.654297 182.081146 2283.437012 183.752151 2536.376709 234.079819 2859.416504 235.130798 4149.691895 248.096756 4538.25293 277.176575 15837.861328 280.59613 2342.002441 294.113159 213872.25 294.169922 8240.180664 294.203003 5874.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016349008 PEPMASS=289.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C13H21NO3S/c1-11(2)13-6-4-12(5-7-13)10-14(3)8-9-18(15,16)17/h4-7,11H,8-10H2,1-3H3,(H,15,16,17) INCHIAUX=KXLBQNFTRAKNEE-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349008 SCANS=5981 54.539001 2568.096924 56.982761 2627.966309 74.104858 3186.01709 92.548943 8079.553223 92.554932 5510.926758 97.847427 2698.991943 105.07019 21219.898438 112.20121 2633.900146 117.155151 2884.442627 118.379593 2825.688477 120.034653 2940.72168 120.303398 2957.620605 133.101196 825542.1875 134.104996 5332.035156 137.221146 2797.866699 140.037567 56563.566406 272.131317 280990.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349009 PEPMASS=289.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C13H21NO3S/c1-11(2)13-6-4-12(5-7-13)10-14(3)8-9-18(15,16)17/h4-7,11H,8-10H2,1-3H3,(H,15,16,17) INCHIAUX=KXLBQNFTRAKNEE-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349009 SCANS=5982 60.008591 1926.604614 62.34174 1781.931885 74.229424 2245.661621 92.550636 16653.033203 94.018066 2027.763428 105.070427 12342.703125 133.101242 448689.15625 140.037643 31802.503906 143.62677 2033.310547 159.026825 2184.99707 168.069 2465.247314 186.898849 2205.679443 237.757523 2186.759521 240.569626 1916.901978 272.131409 152364.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016349010 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H23NO4/c1-10(2)14-7-5-13(6-8-14)9-17-15(16(19)20)11(3)21-12(4)18/h5-8,10-11,15,17H,9H2,1-4H3,(H,19,20)/t11-,15+/m1/s1 INCHIAUX=ZELWIGVKXLNIQT-ABAIWWIYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349010 SCANS=5983 50.326771 66345.109375 60.705181 70863.828125 66.971024 69335.25 77.039368 83631.304688 83.081787 74872.539062 91.055008 260581.90625 92.058022 126004.945312 92.552063 101661.695312 100.080803 68412.296875 105.070236 2036389.0 105.077026 139329.890625 106.073578 926787.8125 117.070259 485076.65625 118.065193 228576.34375 118.073624 371726.40625 119.068703 85255.40625 126.306252 83141.234375 130.065063 187251.875 131.085388 306506.96875 132.080765 570309.8125 132.089142 185297.015625 133.084534 692842.3125 133.101196 37078652.0 133.12175 189217.046875 134.104538 26469174.0 135.721237 97664.515625 144.080765 18639716.0 145.084244 17818962.0 156.080765 475979.78125 157.083954 545767.5625 159.091125 229230.359375 159.117798 119430.21875 160.094604 326299.59375 160.120193 207856.328125 162.127594 4097935.25 162.141098 195491.625 163.131119 5330103.5 170.078308 100941.203125 219.098984 455503.46875 233.117081 233428.140625 234.126266 1020070.875 235.106598 145229.078125 235.130905 3687847.75 265.1763 491124.8125 276.17572 490045.5 277.115295 141065.234375 277.177856 22661448.0 294.174438 207638.625 294.204346 7509226.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349011 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H23NO4/c1-10(2)14-7-5-13(6-8-14)9-17-15(16(19)20)11(3)21-12(4)18/h5-8,10-11,15,17H,9H2,1-4H3,(H,19,20)/t11-,15+/m1/s1 INCHIAUX=ZELWIGVKXLNIQT-ABAIWWIYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349011 SCANS=5984 50.375561 13837.964844 65.201149 18332.130859 66.938622 20815.990234 89.526466 18390.320312 90.460564 16827.802734 91.05481 83554.882812 92.54969 42677.011719 94.905663 18927.775391 105.070267 695914.6875 105.075989 13907.90918 115.261513 17475.492188 117.07061 58846.730469 118.078568 36856.097656 131.085632 89521.703125 133.079971 93105.632812 133.101196 13504759.0 133.122086 83735.203125 133.127838 23417.353516 134.104858 34253.101562 144.080353 20763.552734 160.004623 41542.371094 162.019363 26003.583984 234.148483 30035.822266 235.133041 24796.572266 277.178192 39141.121094 294.113647 199793.125 294.169403 262484.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349012 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C18H25NO6/c1-12(2)14-5-3-13(4-6-14)11-19-15(18(23)24)9-10-25-17(22)8-7-16(20)21/h3-6,12,15,19H,7-11H2,1-2H3,(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=NJLADAWKQGAUMU-HNNXBMFYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349012 SCANS=5985 50.827511 9572.080078 52.616169 10537.107422 67.700157 11664.041992 81.745888 12086.767578 87.619301 13863.959961 91.054802 58255.714844 92.551872 57852.660156 104.683243 14368.733398 105.070229 600754.75 117.070374 24895.867188 118.077957 25061.582031 121.052612 15389.732422 131.085495 49660.570312 133.07991 87896.101562 133.101196 11871716.0 133.122101 73727.710938 135.930267 13992.419922 193.102737 16311.248047 234.149506 19837.087891 302.291901 14291.713867 303.157501 16640.837891 352.174988 810935.9375 352.218353 32372.980469 352.294189 15871.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016349013 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C18H25NO6/c1-12(2)14-5-3-13(4-6-14)11-19-15(18(23)24)9-10-25-17(22)8-7-16(20)21/h3-6,12,15,19H,7-11H2,1-2H3,(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=NJLADAWKQGAUMU-HNNXBMFYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349013 SCANS=5986 64.235497 22001.779297 65.976761 21572.875 83.998512 24162.501953 91.05481 85023.0 92.549507 51091.230469 92.555023 55672.265625 103.798851 23996.564453 105.070213 766327.3125 113.337784 25185.367188 117.069641 37182.105469 118.078102 45335.289062 131.085587 44273.335938 131.37381 22710.722656 133.101212 18154546.0 133.121765 109956.023438 156.945297 24581.792969 161.816727 24167.302734 182.988647 23882.398438 352.175018 1343819.75 352.297791 44047.722656 354.299286 26655.787109 END IONS BEGIN IONS TITLE=CCMSLIB00016349014 PEPMASS=254.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2ccccc2)cc1 INCHI=InChI=1S/C18H23N/c1-15(2)18-10-8-17(9-11-18)14-19-13-12-16-6-4-3-5-7-16/h3-11,15,19H,12-14H2,1-2H3 INCHIAUX=APVYMACHGZAFQY-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349014 SCANS=5987 55.50441 1606170.375 76.830742 1727745.0 80.456169 1708597.625 83.039703 1672583.25 91.05484 7070721.0 92.551941 12587662.0 105.070198 50294428.0 117.070793 3438286.75 118.07798 2218638.5 120.08107 8421328.0 129.693192 1574113.75 131.085464 5339137.0 133.101181 970235904.0 133.121765 6011480.5 140.314713 2222736.25 156.308395 1873169.0 195.116684 2873275.25 227.17688 2372621.75 236.744904 1923315.5 254.190018 85324776.0 257.278992 1895747.0 264.15332 2173171.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349015 PEPMASS=309.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C20H24N2O/c1-14(2)16-5-3-15(4-6-16)12-21-10-9-17-13-22-20-8-7-18(23)11-19(17)20/h3-8,11,13-14,21-23H,9-10,12H2,1-2H3 INCHIAUX=HVJIQHHLWHFUQD-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:4865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349015 SCANS=5988 57.140369 1946.703491 60.625759 2059.923584 61.7915 1864.656128 73.519249 1787.512695 76.343246 2322.252441 92.549988 3478.304688 102.407753 2010.036377 105.069847 2648.258301 133.101196 24410.416016 141.51387 2291.327393 160.075607 11489.21582 163.099915 2327.988037 170.29631 2210.57959 177.666016 1936.300659 225.958923 2230.195068 227.830063 2038.689697 238.055695 1982.584229 292.170135 8913.670898 309.195007 8616.643555 END IONS BEGIN IONS TITLE=CCMSLIB00016349016 PEPMASS=309.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C20H24N2O/c1-14(2)16-5-3-15(4-6-16)12-21-10-9-17-13-22-20-8-7-18(23)11-19(17)20/h3-8,11,13-14,21-23H,9-10,12H2,1-2H3 INCHIAUX=HVJIQHHLWHFUQD-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349016 SCANS=5989 63.634472 24817.158203 71.862984 30152.607422 74.843292 29162.519531 91.054703 84844.601562 92.549347 100225.039062 105.070221 764400.9375 115.054512 53284.996094 117.070091 427495.375 131.085693 233657.84375 132.08078 105417.578125 133.101166 13547544.0 133.121765 74404.296875 133.602448 32079.1875 134.059891 142768.796875 145.10144 60467.859375 146.059937 206355.265625 148.075623 567095.8125 159.067337 43648.234375 159.116928 116381.742188 160.047745 106208.164062 160.075577 14077039.0 160.110886 53927.894531 162.127563 1984611.0 172.075485 584155.625 174.091019 36659.703125 175.086258 185251.484375 200.761108 31966.287109 227.377121 42070.152344 234.090652 203380.734375 235.097046 42813.445312 248.107086 105712.929688 249.114487 330410.25 250.095551 51525.171875 250.12236 1857559.375 276.160522 31610.019531 277.146088 77768.03125 280.167664 87614.195312 292.169159 6686124.0 309.165833 65901.804688 309.195709 2153182.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349017 PEPMASS=309.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C20H24N2O/c1-14(2)16-5-3-15(4-6-16)12-21-10-9-17-13-22-20-8-7-18(23)11-19(17)20/h3-8,11,13-14,21-23H,9-10,12H2,1-2H3 INCHIAUX=HVJIQHHLWHFUQD-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349017 SCANS=5990 50.716801 54622.242188 76.130333 60972.371094 85.931648 66152.460938 91.05471 163227.734375 92.553284 210602.921875 105.070259 1286552.125 115.054741 160982.546875 117.070061 553689.4375 118.077316 66908.421875 119.579842 67495.632812 131.08548 408782.1875 132.080841 146361.921875 133.101212 24470074.0 133.121765 103413.6875 134.060043 199561.671875 145.101288 122609.226562 146.060013 369082.15625 146.971512 66777.664062 148.075623 1145630.375 148.929245 65917.273438 152.052902 66581.460938 159.067993 97887.851562 159.116806 236554.09375 160.075638 25627164.0 160.102844 178956.84375 162.127625 3407926.25 172.0755 1017536.875 175.086746 395707.28125 234.091278 363992.34375 235.099899 101987.851562 248.106827 276892.90625 249.11499 571403.1875 250.122482 3400934.0 250.142181 89784.25 253.711594 70031.257812 277.145325 78775.359375 280.166565 164675.875 292.169281 11710953.0 309.195862 4411093.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349018 PEPMASS=309.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C20H24N2O/c1-14(2)16-5-3-15(4-6-16)12-21-10-9-17-13-22-20-8-7-18(23)11-19(17)20/h3-8,11,13-14,21-23H,9-10,12H2,1-2H3 INCHIAUX=HVJIQHHLWHFUQD-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349018 SCANS=5991 50.84996 52207.386719 72.211327 58047.09375 79.054092 61940.367188 91.054802 127679.734375 92.551323 438913.3125 105.070267 4098181.0 113.922493 65653.460938 115.054703 144903.71875 116.23024 66248.726562 117.070061 493608.40625 122.096649 7741881.5 122.103638 125533.507812 123.099564 153057.828125 128.830444 64379.433594 131.085983 322957.15625 131.58403 87423.617188 132.080551 148748.34375 133.101212 20204982.0 133.121918 139313.875 134.060287 282285.40625 140.022476 71399.578125 145.101883 83562.664062 146.060028 316233.65625 148.075546 907013.875 153.805222 66681.03125 159.06778 96846.140625 159.117325 168378.15625 160.075638 21255006.0 162.127625 2676204.0 172.0755 932466.0 175.086426 253594.09375 234.090714 340650.5 243.214249 70609.085938 248.107117 100927.742188 249.114288 425536.5 250.12233 2617255.0 263.796936 82958.335938 277.146393 121830.578125 280.168854 159712.28125 292.16925 9661743.0 309.195618 3325848.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349019 PEPMASS=258.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCS(=O)(=O)O)cc1 INCHI=InChI=1S/C12H19NO3S/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H,14,15,16) INCHIAUX=MNLYFVUZQLAPDM-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349019 SCANS=5992 52.86721 15280.771484 91.054588 124710.15625 92.551193 25167.847656 93.070389 27056.322266 95.060677 29770.570312 101.738037 20673.748047 105.070267 1045606.9375 115.054779 23193.628906 117.070503 66163.96875 118.078171 74225.921875 124.087097 424869.9375 126.101883 30682.539062 131.085358 99868.210938 133.056747 32330.308594 133.079987 137029.96875 133.101227 20888480.0 133.122208 132350.15625 133.140121 35211.113281 144.080841 102908.796875 147.116745 32826.808594 176.143295 262274.28125 185.106461 31732.029297 215.154465 124727.515625 227.153854 55017.277344 258.117371 151767.125 258.196289 3707389.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349020 PEPMASS=293.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C20H24N2/c1-15(2)17-9-7-16(8-10-17)13-21-12-11-18-14-22-20-6-4-3-5-19(18)20/h3-10,14-15,21-22H,11-13H2,1-2H3 INCHIAUX=BFYFOJOEDBXSFC-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349020 SCANS=5993 50.72504 115624.9375 65.555519 124611.976562 66.430344 122960.195312 85.943916 128699.148438 91.05481 504375.25 92.551041 943292.6875 101.117683 141175.515625 105.070152 2421924.75 117.069893 914228.8125 118.065224 324727.375 130.065338 297896.0 131.085388 428872.5625 132.080933 1343478.375 133.101166 54224316.0 133.121857 327247.71875 144.080734 37466956.0 156.080856 1038616.5 159.091949 454632.1875 159.11676 309246.375 162.127594 9096105.0 168.071472 136147.03125 174.675171 144009.859375 192.730942 152238.96875 216.895782 155634.546875 218.096619 690145.8125 225.585419 141011.6875 232.111847 296854.1875 233.120087 569322.625 234.127426 4205158.5 264.17453 287073.0 276.174408 23557976.0 293.174316 199622.8125 293.200836 7650932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349021 PEPMASS=270.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H23NO/c1-14(2)17-7-3-16(4-8-17)13-19-12-11-15-5-9-18(20)10-6-15/h3-10,14,19-20H,11-13H2,1-2H3 INCHIAUX=OODWGXYWLPPJER-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349021 SCANS=5994 51.14975 68447.59375 52.636589 61943.316406 59.545021 58111.683594 78.284607 75789.101562 87.658882 57142.039062 91.054771 526823.875 92.552109 288874.125 93.070778 104093.554688 105.070213 3616869.75 117.070183 140242.90625 118.077843 168320.984375 121.064873 947674.125 131.085434 381027.8125 133.080109 445985.0625 133.084869 333479.25 133.101166 72752256.0 133.122162 453345.53125 136.075638 687543.625 150.127686 107840.6875 157.820129 63031.148438 197.551498 73006.71875 211.11171 235427.296875 221.269638 79065.304688 253.158691 240535.5625 270.184814 7206239.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349022 PEPMASS=270.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCc2ccc(O)cc2)cc1 INCHI=InChI=1S/C18H23NO/c1-14(2)17-7-3-16(4-8-17)13-19-12-11-15-5-9-18(20)10-6-15/h3-10,14,19-20H,11-13H2,1-2H3 INCHIAUX=OODWGXYWLPPJER-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch2_P7_B3.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349022 SCANS=5995 50.585541 30011.068359 62.814362 35794.402344 63.087132 36797.664062 63.852489 49121.984375 71.509163 41715.378906 73.200287 34880.023438 79.055077 43133.300781 91.054802 143364.15625 92.549156 143596.609375 92.555283 96050.6875 97.094818 42695.640625 105.070297 819102.4375 107.561729 40927.621094 115.79879 40067.042969 118.078201 56622.507812 121.065117 222859.046875 124.087158 76030.0625 125.090446 53555.515625 131.086105 46709.605469 133.101196 19358822.0 133.121857 99096.695312 133.608414 43217.921875 136.075897 239440.0625 149.09726 47494.667969 211.111832 97213.867188 216.321289 43121.09375 220.916412 38975.734375 253.159348 82019.820312 270.142334 81875.335938 270.153351 43858.996094 270.185089 2498553.0 270.215302 68873.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016349023 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(5-8(11)13)12-7(10(16)17)3-2-4-9(14)15/h6-7,12H,2-5H2,1H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=GDDBBZFKHOWQNE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349023 SCANS=5996 53.361252 17437.898438 55.019199 21503.835938 56.050411 19467.005859 59.53772 16294.433594 60.04538 17007.640625 60.310612 16143.963867 61.27441 19026.091797 87.630089 17984.566406 92.103729 25776.982422 92.551086 74841.226562 96.081207 161035.875 98.060478 1481525.125 98.067001 43255.730469 98.069977 28192.710938 116.070801 348484.0 124.075783 427771.40625 124.086906 118369.046875 136.252335 21321.177734 142.086243 1782785.75 144.065552 54492.359375 144.197067 26359.455078 160.096649 37550.675781 166.085785 149127.28125 170.081039 2154061.75 183.310776 21698.728516 184.001404 659587.25 184.013306 20544.023438 188.016052 30583.789062 188.057083 92734.898438 188.09166 13970939.0 188.127289 105194.46875 201.123245 672565.4375 212.091415 148543.625 247.091064 29636.087891 247.128662 2132144.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349024 PEPMASS=269.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-6(5-8(11)13)12-7(10(16)17)3-2-4-9(14)15/h6-7,12H,2-5H2,1H3,(H2,11,13)(H,14,15)(H,16,17) INCHIAUX=GDDBBZFKHOWQNE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349024 SCANS=5997 50.729351 17419.671875 52.658489 18860.863281 53.239681 18250.621094 55.096359 22524.931641 59.214649 23791.066406 90.977226 32102.679688 92.551659 75313.367188 108.042053 105680.171875 125.068619 648837.6875 141.900711 24924.730469 148.061386 56308.417969 148.073212 1059056.375 156.31778 23332.580078 166.047195 342689.875 166.083801 585577.1875 167.031204 65862.484375 184.058014 522457.15625 207.110703 28559.414062 210.073547 4336869.5 223.104324 75471.195312 224.089691 58722.996094 251.100372 195966.9375 252.084167 40905.710938 269.110474 6406327.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349025 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(N)=O)ccc1O INCHI=InChI=1S/C13H20N2O3/c1-9(7-13(14)17)15-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H2,14,17) INCHIAUX=VQPVCLIHOKABCI-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349025 SCANS=5998 52.220219 163524.515625 56.959469 150699.375 68.753822 178680.171875 91.054703 749612.9375 92.551338 569315.3125 95.596001 187985.765625 103.086937 692490.3125 119.049622 1228858.875 121.390663 185036.71875 130.689651 164397.15625 136.05191 237803.8125 136.454681 159374.1875 137.060013 237383.5 145.064728 266536.46875 151.075302 65029324.0 151.100403 480784.21875 169.763107 208279.390625 177.090958 1636245.875 194.080795 695370.25 194.089218 387538.78125 194.117523 94282136.0 194.154312 675113.125 212.520035 166162.53125 253.154388 20299486.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349026 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(N)=O)ccc1O INCHI=InChI=1S/C13H20N2O3/c1-9(7-13(14)17)15-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H2,14,17) INCHIAUX=VQPVCLIHOKABCI-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349026 SCANS=5999 53.01482 226287.5625 91.054588 1797424.75 92.550079 707108.8125 95.04966 546822.1875 103.087013 1786324.625 115.086037 404641.59375 119.049294 2853307.5 136.051682 507950.40625 141.692108 296314.625 145.064865 845032.625 151.075241 143600928.0 151.107712 440792.34375 167.841003 293323.0 171.967239 336142.0625 177.090714 3549152.25 194.117447 168242528.0 194.154144 1223910.75 253.154327 40168008.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349027 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(N)=O)ccc1O INCHI=InChI=1S/C13H20N2O3/c1-9(7-13(14)17)15-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H2,14,17) INCHIAUX=VQPVCLIHOKABCI-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349027 SCANS=6000 57.735771 105380.695312 67.698593 129309.78125 87.77562 137306.640625 91.054497 870508.5 92.550636 313864.3125 95.0495 357650.9375 96.782631 154084.28125 103.086899 1027019.25 112.778214 130530.257812 119.049202 1618525.625 136.052063 147248.625 136.813629 128528.773438 145.064819 460068.21875 151.050003 550457.125 151.055923 368436.34375 151.075241 74517640.0 151.100388 438532.1875 151.107559 229667.4375 177.09079 2432952.5 194.080856 766041.125 194.088257 581085.25 194.117432 101352576.0 194.147095 426127.5 194.154266 633255.25 234.515228 167076.890625 253.154282 24523812.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349028 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(N)=O)ccc1O INCHI=InChI=1S/C13H20N2O3/c1-9(7-13(14)17)15-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H2,14,17) INCHIAUX=VQPVCLIHOKABCI-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349028 SCANS=6001 52.685089 58154.191406 52.736141 61698.785156 53.98502 69533.703125 56.13311 62934.066406 69.907562 63304.238281 74.692139 72512.6875 83.60936 67517.890625 84.89463 75295.507812 87.915733 73362.96875 91.054581 428266.8125 92.551231 169044.015625 95.049744 171398.375 103.087181 493177.0625 119.049156 652977.5 123.0811 73153.375 136.051559 113517.460938 137.059265 124238.640625 145.064713 209047.59375 151.075333 34688128.0 151.100327 274686.28125 177.090927 1150687.25 178.837158 79360.96875 194.080643 322226.28125 194.087906 198048.0 194.117554 44881872.0 194.146957 270208.03125 194.154236 364068.125 239.836273 81641.929688 253.154419 10325497.0 274.073883 84960.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016349029 PEPMASS=275.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(N)=O)ccc1O INCHI=InChI=1S/C13H20N2O3/c1-9(7-13(14)17)15-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H2,14,17) INCHIAUX=VQPVCLIHOKABCI-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349029 SCANS=6002 61.762661 1692.17981 64.915741 1692.415894 66.304588 1859.66333 84.425957 1763.571777 86.221947 1882.857056 92.553093 6302.876953 92.657516 1904.596436 94.094566 1900.118652 126.091507 2434.969727 144.102158 5866.902344 157.132736 4508.180176 167.080917 2937.905029 184.109253 3049.327393 215.138672 7104.353516 216.09938 26944.361328 257.184814 2042.328491 275.136261 159984.15625 275.160217 2738.547119 275.169189 4040.685059 275.196533 28393.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016349030 PEPMASS=275.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(N)=O)ccc1O INCHI=InChI=1S/C13H20N2O3/c1-9(7-13(14)17)15-6-5-10-3-4-11(16)12(8-10)18-2/h3-4,8-9,15-16H,5-7H2,1-2H3,(H2,14,17) INCHIAUX=VQPVCLIHOKABCI-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349030 SCANS=6003 65.116127 1791.296387 70.184196 1882.24292 82.026878 2154.737549 92.55159 11476.208008 102.091583 5418.40332 114.127831 2507.773682 132.101837 2185.885254 144.081085 10280.949219 144.101898 23434.03125 152.0793 3583.227539 165.637802 1932.685913 172.096527 8507.666016 174.091232 15089.661133 216.078583 4631.236328 216.099518 100974.3125 216.117432 2098.205811 220.096802 2951.536865 275.136353 574594.375 275.197571 16923.892578 275.227783 2982.227539 END IONS BEGIN IONS TITLE=CCMSLIB00016349031 PEPMASS=280.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17N3O4/c1-8(6-11(14)17)16-10-4-2-9(3-5-10)13(20)15-7-12(18)19/h2-5,8,16H,6-7H2,1H3,(H2,14,17)(H,15,20)(H,18,19) INCHIAUX=KCUZIRPZTXDHRQ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349031 SCANS=6004 50.063431 39775.691406 51.273548 80811.28125 53.9646 44509.511719 60.044941 83162.75 92.553322 89206.265625 95.707512 56682.121094 119.073067 103848.90625 120.044693 286801.84375 120.080879 433619.8125 146.023605 2322978.25 146.059967 4774798.5 175.086441 1022050.1875 177.102295 601751.1875 188.070602 1317083.625 188.084213 33057.441406 205.057053 286627.1875 205.065842 190101.40625 205.097031 42388064.0 205.129105 219326.4375 205.137268 297676.96875 221.047958 152293.359375 221.091873 21998166.0 280.129364 386363.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349032 PEPMASS=302.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H17N3O4/c1-8(6-11(14)17)16-10-4-2-9(3-5-10)13(20)15-7-12(18)19/h2-5,8,16H,6-7H2,1H3,(H2,14,17)(H,15,20)(H,18,19) INCHIAUX=KCUZIRPZTXDHRQ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349032 SCANS=6005 71.982803 5649.507324 91.202164 6595.599121 92.551079 8415.013672 121.371437 6848.572754 126.82267 5785.871094 128.70578 5593.559082 146.023788 17654.484375 146.059875 13734.129883 147.761154 6591.876465 154.054688 6559.077148 176.065445 15217.651367 186.691193 7089.558105 188.070328 9272.318359 205.097153 512846.53125 227.078949 415392.4375 247.748093 6440.862793 263.044281 7298.775879 276.42572 6396.893066 302.075378 8621.789062 302.110901 465306.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016349033 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C15H19N3O4/c1-8(4-14(16)20)18-13(15(21)22)5-9-7-17-12-3-2-10(19)6-11(9)12/h2-3,6-8,13,17-19H,4-5H2,1H3,(H2,16,20)(H,21,22)/t8?,13-/m0/s1 INCHIAUX=OITLCKLVEIPQMT-RLROJCQXSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349033 SCANS=6006 62.18985 78350.648438 63.62011 64253.785156 86.060509 180048.90625 92.54834 110984.539062 92.554352 235880.34375 100.039467 355388.4375 102.055107 357443.53125 103.087013 1016315.125 134.059692 261920.171875 142.04982 501628.3125 146.059982 4371298.5 148.075653 1568147.375 158.060089 165542.125 159.076553 2032175.375 160.060471 313783.40625 160.075546 1460545.5 161.07074 124683.875 162.054779 3976604.25 162.068741 139210.125 162.091309 108637.304688 170.06012 300995.34375 173.083282 232089.171875 174.079575 207825.71875 174.091263 5988765.0 175.086868 163577.09375 184.075668 878896.8125 186.054657 349739.6875 186.090912 178860.78125 201.102051 1475714.375 203.117737 789266.4375 204.065384 16451584.0 230.080948 4960352.5 230.115341 123112.25 247.107483 13963112.0 249.749191 77308.273438 260.139099 1921482.625 260.166473 106654.960938 281.414185 84286.390625 306.14447 3030783.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349034 PEPMASS=328.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C15H19N3O4/c1-8(4-14(16)20)18-13(15(21)22)5-9-7-17-12-3-2-10(19)6-11(9)12/h2-3,6-8,13,17-19H,4-5H2,1H3,(H2,16,20)(H,21,22)/t8?,13-/m0/s1 INCHIAUX=OITLCKLVEIPQMT-RLROJCQXSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349034 SCANS=6007 57.22168 40345.980469 90.909317 59987.332031 92.548317 124042.039062 92.554382 170175.359375 96.006081 1112053.75 105.576897 50654.15625 108.042618 66806.25 125.068642 1579482.25 132.002777 64606.242188 133.218857 57027.300781 137.068649 974722.4375 142.844101 66457.867188 181.058197 954729.8125 192.024124 210663.734375 194.395935 53531.246094 196.072922 247554.640625 198.052475 2783529.5 198.07106 91037.179688 225.099686 1554896.25 226.047302 3225902.25 233.919403 67943.851562 243.073914 779429.0625 267.818848 53371.371094 269.059296 122678.0 269.089417 6026394.5 275.646881 65568.890625 310.114807 89018.320312 328.126373 12430500.0 338.580902 59734.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016349035 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCCC(=O)O INCHI=InChI=1S/C10H20N2O3/c1-8(7-9(11)13)12-6-4-2-3-5-10(14)15/h8,12H,2-7H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=UAIUNEKILWBYSN-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349035 SCANS=6008 50.00565 65222.601562 51.01889 60860.308594 68.596603 64232.007812 69.070763 316838.90625 70.788963 68761.890625 73.066063 103831.0 81.17524 88800.257812 92.553436 138666.859375 96.081337 98675.578125 97.065208 112857.585938 111.446297 73026.570312 112.112373 1935353.0 114.091537 93921.882812 114.609528 75309.039062 115.075256 81204.953125 140.106903 9103523.0 140.118011 194170.234375 154.261841 76883.695312 158.059723 108058.210938 158.090179 567542.625 158.096405 318742.59375 158.117477 78894240.0 158.144669 481344.8125 158.16835 110755.742188 182.117874 193443.296875 207.623383 85429.304688 217.154541 15809206.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349036 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCCC(=O)O INCHI=InChI=1S/C10H20N2O3/c1-8(7-9(11)13)12-6-4-2-3-5-10(14)15/h8,12H,2-7H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=UAIUNEKILWBYSN-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349036 SCANS=6009 50.99432 36749.386719 52.646389 39171.628906 53.993141 31824.878906 57.842041 34603.820312 61.586929 42006.832031 66.827682 37765.449219 67.765556 48188.273438 69.067703 36175.296875 69.070518 218643.921875 82.259987 42460.933594 85.953934 40586.113281 92.548653 80911.4375 92.554123 96807.273438 96.081383 55041.511719 104.407471 40277.410156 112.112396 891979.6875 120.080833 60198.589844 140.106873 4096373.0 150.130203 61763.332031 158.082184 106456.53125 158.090393 175783.40625 158.096619 216139.78125 158.117462 34031924.0 158.144684 226007.78125 217.154556 5628873.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349037 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCCC(=O)O INCHI=InChI=1S/C10H20N2O3/c1-8(7-9(11)13)12-6-4-2-3-5-10(14)15/h8,12H,2-7H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=UAIUNEKILWBYSN-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349037 SCANS=6010 53.67017 8571.926758 55.055271 12641.28418 63.940418 8836.330078 65.787033 8450.264648 69.070648 16822.115234 70.160767 10540.338867 74.020737 9595.389648 80.489052 8943.74707 81.03347 9827.1875 88.782066 10355.420898 92.549454 23762.226562 92.55452 14731.37207 96.081207 13134.457031 97.065376 10609.831055 98.096581 13146.250977 105.897346 10593.163086 106.85862 9708.554688 111.940063 10290.072266 112.112381 238348.28125 114.091408 11189.947266 126.989517 9858.588867 140.106873 939715.125 157.133453 21804.925781 158.089981 58082.089844 158.117447 8205089.5 158.144104 51741.425781 182.117523 22737.839844 217.106964 106571.164062 217.15451 1519556.875 217.190384 88230.492188 238.81131 11417.615234 END IONS BEGIN IONS TITLE=CCMSLIB00016349038 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C12H23N3O4/c1-8(7-11(13)17)14-6-4-3-5-10(12(18)19)15-9(2)16/h8,10,14H,3-7H2,1-2H3,(H2,13,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1 INCHIAUX=BGLXSVIEXAVFAM-HTLJXXAVSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349038 SCANS=6011 50.7244 85387.53125 53.78397 224452.875 53.993839 86732.804688 55.093391 83592.546875 58.065922 403930.6875 70.065826 435403.125 74.290512 92362.6875 75.316208 93835.804688 76.196777 94623.726562 81.88475 106883.039062 84.081207 1101633.125 88.342537 94742.046875 92.548347 209145.90625 92.553719 301396.09375 110.096718 9970910.0 110.102577 141963.625 110.104759 94802.65625 112.11216 631878.3125 115.281464 99105.554688 122.955566 111336.796875 126.091469 709427.8125 127.123062 3886210.25 127.131012 81741.445312 128.071014 114035.796875 128.106903 342853.84375 130.086365 1413620.375 144.878128 126210.710938 153.139008 175484.9375 154.08606 111027.320312 155.117523 957567.5625 156.101898 834246.0625 169.13385 659956.75 172.09642 536970.6875 173.128311 5234383.5 173.140778 78446.421875 180.761002 117914.570312 197.114044 74246.234375 197.128235 4287331.5 215.083878 242237.890625 215.09584 727724.25 215.104492 612648.25 215.13887 107804016.0 215.172485 486281.75 215.181992 769064.625 274.175751 23258862.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349039 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C12H23N3O4/c1-8(7-11(13)17)14-6-4-3-5-10(12(18)19)15-9(2)16/h8,10,14H,3-7H2,1-2H3,(H2,13,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1 INCHIAUX=BGLXSVIEXAVFAM-HTLJXXAVSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349039 SCANS=6012 50.191299 4374.325684 51.280369 4092.405273 59.760189 3955.294434 67.038277 4075.942383 69.256973 4656.602539 71.982841 351654.0625 74.309708 4446.209961 84.081413 12044.120117 85.01902 49943.246094 86.01545 68136.09375 90.977219 67115.21875 104.992813 20054.783203 110.096779 96043.132812 126.091339 5957.813965 127.122963 42630.75 130.086212 12940.082031 137.638443 4681.840332 143.023743 31276.851562 144.019989 33567.441406 152.399963 5647.053711 155.117966 12741.324219 156.1017 7035.765625 169.133591 7777.498047 173.128418 65646.6875 181.307022 5526.212402 188.96344 5275.118652 197.128601 43151.675781 198.915497 5293.22168 201.998138 10073.088867 202.977676 6328.793457 202.994949 8943.556641 215.138947 1247448.375 234.597855 4963.473633 274.17572 268948.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349040 PEPMASS=296.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C12H23N3O4/c1-8(7-11(13)17)14-6-4-3-5-10(12(18)19)15-9(2)16/h8,10,14H,3-7H2,1-2H3,(H2,13,17)(H,15,16)(H,18,19)/t8?,10-/m0/s1 INCHIAUX=BGLXSVIEXAVFAM-HTLJXXAVSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349040 SCANS=6013 50.557121 16571.369141 66.04583 21313.164062 67.987587 18740.707031 74.038498 22527.113281 75.146721 16571.712891 92.550888 100531.078125 101.426193 18255.257812 110.096558 21898.771484 112.372566 18216.496094 120.937927 18122.742188 127.122658 104763.625 133.100876 35135.964844 135.983871 20251.625 149.104797 214028.625 155.11731 35807.566406 177.099747 543605.0625 178.083679 297461.96875 191.115265 234300.59375 193.095093 38787.273438 194.078598 72922.75 198.867371 18687.390625 208.141846 648741.0625 209.128372 21344.919922 211.104584 98547.710938 236.136597 164709.046875 237.120712 5950434.0 237.17067 59020.03125 254.147324 139546.484375 278.14621 52581.894531 296.157776 7337677.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349041 PEPMASS=221.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C)Cc1ccccc1 INCHI=InChI=1S/C13H20N2O/c1-10(15-11(2)9-13(14)16)8-12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H2,14,16) INCHIAUX=BRIMXKKSQQQOND-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349041 SCANS=6014 50.297081 40382.980469 54.185501 41174.902344 60.89904 40458.847656 65.474007 42614.097656 71.839233 43620.285156 74.863983 44918.234375 79.138672 41663.15625 86.494537 44463.589844 89.661346 49484.085938 91.050117 32794.386719 91.05471 2647911.25 92.551353 149831.765625 99.275391 49897.277344 103.086693 186036.796875 105.239761 48390.949219 119.076897 119473.820312 119.085716 4285581.0 119.094643 124428.46875 140.756226 55918.332031 157.342194 54534.539062 162.091156 168796.453125 162.127594 34422188.0 162.156082 236866.65625 190.016754 55001.5 204.327301 54508.140625 221.106491 60814.238281 221.128998 120399.851562 221.142883 119653.242188 221.164612 5092137.0 221.186935 119315.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016349042 PEPMASS=221.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C)Cc1ccccc1 INCHI=InChI=1S/C13H20N2O/c1-10(15-11(2)9-13(14)16)8-12-6-4-3-5-7-12/h3-7,10-11,15H,8-9H2,1-2H3,(H2,14,16) INCHIAUX=BRIMXKKSQQQOND-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349042 SCANS=6015 52.270512 1517.450195 52.919411 1304.349609 57.294479 1485.861572 61.439159 1740.598755 65.128151 1496.283203 71.982887 2062.900879 72.081459 8694.3125 75.968933 1629.975586 78.334969 1665.498779 83.874588 1612.417847 85.136871 1425.598145 87.992989 2122.144775 90.977142 9897.541992 91.054619 4166.079102 92.550613 9665.636719 105.069939 4327.359863 114.091537 2095.91748 118.065247 5352.001465 119.085747 10332.688477 127.915092 1735.861816 127.924179 2013.257568 132.080902 7705.533203 133.101273 33700.742188 148.075134 2783.072998 160.076035 5761.351562 162.055054 23867.050781 162.091782 3241.005371 162.127686 69815.429688 163.557495 2062.75 176.107788 2695.420898 192.119232 3445.371338 204.065369 40222.128906 204.174728 8503.196289 215.994827 3228.423096 221.128479 8372.704102 221.165131 16064.689453 221.201691 6191.898926 END IONS BEGIN IONS TITLE=CCMSLIB00016349043 PEPMASS=326.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H23N5O4/c1-9(5-12(15)20)17-4-3-13(21)18-11(14(22)23)6-10-7-16-8-19(10)2/h7-9,11,17H,3-6H2,1-2H3,(H2,15,20)(H,18,21)(H,22,23)/t9?,11-/m0/s1 INCHIAUX=CJLPHNHJFLBEIH-UMJHXOGRSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349043 SCANS=6016 50.474239 25032.617188 52.934631 23973.173828 56.050209 73038.5625 57.94278 26196.859375 63.12392 26658.736328 66.78553 48725.257812 90.570343 27083.228516 92.552673 112168.578125 95.060959 50851.441406 96.068832 40308.519531 97.076347 36872.847656 98.060532 386623.28125 109.068733 34375.007812 109.076309 750068.25 112.923363 36392.523438 115.08696 308278.21875 116.070236 85441.320312 121.339027 27147.460938 124.079407 37382.304688 124.087059 455986.71875 126.102562 475293.0 127.359299 30858.623047 130.08609 47209.902344 135.091476 98571.84375 138.101929 58400.832031 145.500778 28399.623047 148.086639 101526.664062 150.10199 93802.539062 152.081238 35482.449219 152.117599 92506.9375 153.065659 377177.8125 166.097992 36238.875 168.112885 116720.03125 170.092194 1472623.5 172.309677 32975.996094 175.107193 57709.570312 179.081009 168076.65625 180.113037 339787.0 194.092072 130664.90625 194.130478 34438.757812 196.071609 100189.101562 196.108109 51546.050781 197.139542 44185.964844 205.144485 294277.8125 212.102936 632502.5625 221.13858 53895.667969 223.15509 690216.75 224.102753 1098759.625 241.129166 1555559.5 241.154037 45870.066406 249.134369 127090.53125 267.085632 130454.351562 267.097504 121704.34375 267.144867 19888932.0 267.192657 103235.992188 267.204102 147468.0625 267.221436 47497.195312 273.2323 33181.023438 285.092651 331150.09375 309.155243 112300.117188 326.181915 4069710.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349044 PEPMASS=326.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H23N5O4/c1-9(5-12(15)20)17-4-3-13(21)18-11(14(22)23)6-10-7-16-8-19(10)2/h7-9,11,17H,3-6H2,1-2H3,(H2,15,20)(H,18,21)(H,22,23)/t9?,11-/m0/s1 INCHIAUX=CJLPHNHJFLBEIH-UMJHXOGRSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349044 SCANS=6017 56.050591 2599.482666 80.510841 2499.053955 92.549377 2401.680664 96.06971 2772.432617 98.060371 12403.126953 109.076439 19428.828125 110.072067 2480.410889 115.086594 11911.356445 124.086761 14559.572266 124.937271 3136.496582 126.102753 11236.180664 133.101303 8642.171875 135.091553 3896.715088 148.086899 4617.40332 150.101395 2648.171875 152.117996 2847.827393 153.06575 9101.508789 170.09227 45645.753906 179.080704 4388.552734 180.112823 10201.049805 185.08992 3574.483398 185.990082 10237.02832 194.092545 2328.068115 196.109909 2647.27002 205.144821 7145.973145 212.102203 19960.962891 223.154892 19276.710938 224.102631 32301.902344 241.128876 55408.507812 249.133896 4140.998047 251.514587 2523.287109 267.144806 617274.75 286.08255 2260.086182 293.649628 2381.455078 309.156281 4471.898438 326.181702 124656.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016349045 PEPMASS=348.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H23N5O4/c1-9(5-12(15)20)17-4-3-13(21)18-11(14(22)23)6-10-7-16-8-19(10)2/h7-9,11,17H,3-6H2,1-2H3,(H2,15,20)(H,18,21)(H,22,23)/t9?,11-/m0/s1 INCHIAUX=CJLPHNHJFLBEIH-UMJHXOGRSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349045 SCANS=6018 51.86132 8022.589844 66.575783 8436.076172 73.353897 6728.63623 84.188698 8872.24707 90.977081 14575.874023 92.549782 38059.359375 107.773529 8509.635742 109.066978 8973.078125 137.068512 58725.3125 138.05246 105228.359375 158.96312 12738.144531 170.049561 9852.177734 175.047821 42076.660156 179.078949 169657.671875 192.074493 75645.570312 196.105606 51125.496094 197.08963 581865.1875 197.103806 10055.548828 202.094482 13072.672852 203.091232 52077.425781 214.335251 10575.467773 219.771774 9475.837891 222.121124 28856.355469 234.085236 26520.138672 234.55719 8437.611328 245.136902 116158.335938 246.084595 48722.597656 263.112305 27342.607422 285.093536 174829.3125 289.12674 742443.375 304.174438 23309.929688 348.164062 1916203.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349046 PEPMASS=380.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)CC(N)=O INCHI=InChI=1S/C18H25N3O6/c1-11(8-15(19)22)20-13(10-16(23)24)17(25)21-14(18(26)27-2)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H2,19,22)(H,21,25)(H,23,24) INCHIAUX=LQDMEOXWUTYIOZ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349046 SCANS=6019 50.897308 68912.820312 58.790619 69809.578125 66.775352 73615.117188 70.065651 169795.125 70.353172 71900.226562 74.183617 72685.679688 80.285072 113146.351562 86.060341 144725.203125 88.039642 114358.242188 91.055107 156669.515625 92.550484 81824.15625 96.044853 530667.5625 103.054489 126840.609375 112.075684 293357.78125 113.070717 225854.484375 114.055252 1412112.875 120.072533 161694.65625 120.080887 2686092.5 121.064873 451358.90625 129.069733 117027.492188 129.102112 365987.34375 131.049057 296191.84375 132.171051 79793.648438 138.05484 230111.53125 146.096222 2331748.75 151.3013 79709.125 155.081329 3302738.75 156.064438 139284.65625 163.075638 641450.4375 166.992722 99821.453125 172.075302 210163.53125 173.091995 2214235.25 175.086166 464011.78125 180.087326 149792.234375 180.10173 1947549.625 182.059402 206252.515625 190.0867 217050.84375 200.070435 6429645.5 201.102386 759244.9375 206.117355 6240717.5 206.137817 184556.703125 218.080444 546536.4375 228.065414 775937.9375 229.096375 146531.1875 235.107452 546758.375 243.112503 4351350.0 243.13765 181488.53125 246.075851 164680.0 247.606735 95543.679688 260.091461 5818445.0 260.137909 274178.75 261.123138 10847323.0 271.046295 93760.6875 271.107574 1057471.375 278.101593 239368.921875 289.11795 931987.5 303.097809 153768.5625 303.133484 4868084.5 303.168854 96537.140625 320.160461 1847906.625 321.144043 21503438.0 380.1409 83898.96875 380.181091 4351303.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349047 PEPMASS=380.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)CC(N)=O INCHI=InChI=1S/C18H25N3O6/c1-11(8-15(19)22)20-13(10-16(23)24)17(25)21-14(18(26)27-2)9-12-6-4-3-5-7-12/h3-7,11,13-14,20H,8-10H2,1-2H3,(H2,19,22)(H,21,25)(H,23,24) INCHIAUX=LQDMEOXWUTYIOZ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349047 SCANS=6020 54.563431 717714.8125 65.973602 836492.125 67.767387 740284.125 68.882767 883174.9375 70.065788 1136062.25 90.088348 810182.125 92.553307 4500139.5 93.159279 1006424.9375 96.044937 3344662.75 104.817139 1022531.625 112.075882 1470170.25 112.383018 865763.0 114.055428 6510475.0 120.080948 14154642.0 121.065033 2678023.5 129.102142 1885016.75 131.049408 1512837.0 138.055267 1293816.625 141.065308 832033.1875 146.096436 11423098.0 155.081436 17452018.0 156.065384 1025769.5 163.075348 3065883.0 173.091888 9246272.0 175.086655 1768003.875 180.101944 9462074.0 182.060226 1025316.3125 200.070602 31515632.0 201.10231 3391444.75 206.103058 546704.375 206.117371 30014832.0 218.080643 2238766.25 228.065445 3499263.5 235.107697 2847552.0 243.11235 20362950.0 260.091431 34123728.0 260.137115 1888407.625 261.123138 58698272.0 271.106567 4965485.5 278.100708 1714050.75 289.118286 4171302.75 303.133545 22467628.0 320.159943 7812502.5 321.144043 97487224.0 380.181793 12724714.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349048 PEPMASS=312.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H21N5O4/c1-8(4-11(14)19)16-3-2-12(20)18-10(13(21)22)5-9-6-15-7-17-9/h6-8,10,16H,2-5H2,1H3,(H2,14,19)(H,15,17)(H,18,20)(H,21,22) INCHIAUX=WBDINZBUGGPPFB-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349048 SCANS=6021 51.68919 26834.673828 55.019218 33038.101562 56.050629 86958.25 69.29631 31009.052734 86.060654 33892.394531 86.519447 33891.894531 92.552406 107144.992188 95.060944 53824.753906 98.055328 21695.283203 98.060478 843891.6875 110.071579 3281781.25 110.079613 33128.910156 115.086838 988870.125 116.070847 1600127.625 119.060562 75957.695312 129.979568 32347.328125 136.087036 79766.640625 138.06604 206199.265625 138.102356 263182.21875 140.070343 65881.59375 148.087341 48521.941406 152.081802 698038.25 156.066162 23344.363281 156.076614 2041481.625 159.552444 34381.265625 164.081802 676654.5625 170.276596 33028.628906 174.102768 163327.046875 175.091965 68311.773438 175.10759 1720971.0 180.076416 411376.1875 182.091812 212498.515625 190.097672 78614.679688 191.129181 130784.46875 192.076248 334479.75 198.087128 1244242.625 207.123871 1234151.375 210.087082 3850798.0 227.114532 52083.878906 235.118622 580478.9375 242.934662 35345.390625 253.129166 10104621.0 271.077576 125277.296875 295.13855 74896.007812 312.165985 3911328.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349049 PEPMASS=312.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H21N5O4/c1-8(4-11(14)19)16-3-2-12(20)18-10(13(21)22)5-9-6-15-7-17-9/h6-8,10,16H,2-5H2,1H3,(H2,14,19)(H,15,17)(H,18,20)(H,21,22) INCHIAUX=WBDINZBUGGPPFB-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349049 SCANS=6022 52.207489 1961.512817 53.637112 1702.51062 73.122063 1754.222046 76.130722 2067.114502 82.402496 2114.942139 92.5522 8933.436523 97.709053 1945.755005 98.060501 8276.103516 110.071617 44346.160156 115.087219 12402.344727 116.070763 23614.464844 118.500282 2100.064453 131.891312 2192.824951 133.101257 6715.757812 138.10231 3173.585938 152.081635 6592.160156 156.076797 25534.599609 164.081894 8832.544922 175.107529 23587.275391 178.892242 2207.411133 180.076965 5245.379883 182.092728 3101.563477 191.129517 3303.509277 198.087189 15694.264648 207.12381 14668.96875 210.087051 54961.128906 235.119293 8352.670898 253.086548 4087.094482 253.108353 2318.186279 253.129059 142536.640625 253.156204 4670.930176 305.969513 2439.47583 312.165833 54147.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016349050 PEPMASS=334.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H21N5O4/c1-8(4-11(14)19)16-3-2-12(20)18-10(13(21)22)5-9-6-15-7-17-9/h6-8,10,16H,2-5H2,1H3,(H2,14,19)(H,15,17)(H,18,20)(H,21,22) INCHIAUX=WBDINZBUGGPPFB-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349050 SCANS=6023 51.551788 9174.069336 54.340881 10257.935547 58.712471 11029.333984 63.05204 12392.445312 69.00322 13348.575195 78.389107 11782.466797 85.916389 11667.151367 92.549988 20274.554688 92.554657 15947.043945 103.930511 9866.013672 110.071732 16896.960938 112.037308 19485.123047 125.068192 12520.383789 132.053146 58395.578125 137.068573 33678.011719 138.05249 687574.1875 160.047791 72778.929688 171.392044 14127.709961 178.058578 167486.1875 179.078964 101215.992188 187.752151 13647.330078 197.052383 32103.357422 197.089615 4551303.5 216.142731 28262.472656 220.069351 25688.744141 231.121964 14653.347656 232.069122 114834.46875 236.64064 15640.432617 238.961121 14352.619141 249.097153 13516.998047 257.169006 13466.40332 266.058685 28776.791016 271.077484 38235.179688 274.177917 17702.101562 275.111023 275093.46875 275.179169 64382.980469 288.143524 50431.90625 296.354431 11142.866211 316.136169 17185.783203 334.148102 2518099.25 334.214752 53532.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349051 PEPMASS=261.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(5-8(11)15)14-7(9(16)17)3-2-4-13-10(12)18/h6-7,14H,2-5H2,1H3,(H2,11,15)(H,16,17)(H3,12,13,18)/t6?,7-/m0/s1 INCHIAUX=GIHSIQIGPHLPPW-MLWJPKLSSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349051 SCANS=6024 56.06461 12846.538086 63.781712 15212.142578 70.065872 348751.46875 71.692139 13939.986328 86.060783 21532.822266 91.404137 15292.104492 92.552933 57923.519531 96.081146 28522.841797 98.096733 58955.683594 103.086937 371639.53125 113.071228 415167.03125 114.055023 30146.173828 114.102852 21439.572266 116.070831 194700.09375 134.454605 16194.294922 139.075699 29118.001953 139.086441 516332.9375 141.102188 427255.28125 142.075714 31491.332031 142.086243 451362.5625 158.092789 20260.125 158.154022 17476.740234 159.076309 37814.371094 159.112717 510035.0625 164.747238 15848.703125 181.097031 27267.185547 184.108658 18592.427734 185.058167 62939.964844 185.091995 9970679.0 185.118347 53169.996094 185.126556 68850.226562 198.123642 249999.421875 200.139359 111049.132812 201.124542 17005.458984 202.118454 3188947.0 202.148193 24570.589844 218.149933 162540.015625 227.102554 233355.75 244.128937 4023682.25 261.155518 1192636.375 261.190613 100917.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016349052 PEPMASS=283.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(5-8(11)15)14-7(9(16)17)3-2-4-13-10(12)18/h6-7,14H,2-5H2,1H3,(H2,11,15)(H,16,17)(H3,12,13,18)/t6?,7-/m0/s1 INCHIAUX=GIHSIQIGPHLPPW-MLWJPKLSSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349052 SCANS=6025 55.274391 20837.3125 60.296391 22896.710938 64.781631 20573.373047 66.936928 21480.296875 92.047508 168099.53125 92.549538 54383.398438 92.554443 32131.433594 94.423279 22306.359375 108.042473 50085.113281 116.354446 27299.466797 118.26606 23485.103516 125.068573 412568.15625 126.052773 62373.113281 137.104858 1646569.75 137.115631 38842.234375 138.052414 581778.875 153.063385 699866.6875 155.078705 147196.1875 163.084442 142941.671875 164.067688 60821.394531 180.110535 2316244.0 181.058167 533248.4375 181.094193 174671.359375 186.835403 22997.962891 198.058014 36746.253906 198.084793 2186277.75 207.054321 67295.976562 207.073837 1393556.875 222.121567 316529.84375 223.104767 40450.042969 224.100327 4342006.0 232.202759 28178.527344 237.130585 39334.609375 239.987808 31614.046875 240.131439 667513.375 240.155594 36021.792969 265.125763 33231.949219 266.110809 3245917.0 283.137299 7452254.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349053 PEPMASS=248.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H21N3O4/c1-6(4-9(12)15)13-5-7(14)2-3-8(11)10(16)17/h6-8,13-14H,2-5,11H2,1H3,(H2,12,15)(H,16,17)/t6?,7?,8-/m0/s1 INCHIAUX=NABBWDFXTHTOKJ-RRQHEKLDSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349053 SCANS=6026 53.454971 4217.049805 56.050419 4824.483398 58.066002 11901.951172 60.77309 4798.416016 62.98251 8388.223633 63.018421 4205.342773 66.570602 5436.652344 74.024437 7805.36377 82.065826 55486.195312 84.077217 4901.182617 84.081528 58667.652344 85.06514 5552.017578 99.092369 7290.429688 100.07618 101456.625 100.094841 5797.448242 102.091713 18973.248047 103.086983 56616.171875 106.378319 5018.47168 110.096672 49064.910156 112.086647 9123.439453 118.086082 7381.432617 120.610443 4987.105957 124.918533 4962.638672 124.928017 6149.629883 125.107674 8166.106445 126.0914 100857.21875 127.123093 33255.367188 128.060883 7424.066895 128.070694 299757.03125 128.078094 6846.130371 128.107132 114718.609375 131.128616 4944.579102 133.101166 21246.796875 145.096649 25701.339844 145.133591 9654.180664 146.081345 47872.023438 154.086258 53820.28125 167.721024 6078.353027 171.112656 563783.3125 172.096375 57439.039062 176.042542 6869.169922 187.095139 22282.923828 189.060776 16499.59375 189.123291 1585449.125 203.089905 37460.285156 207.071609 25467.130859 213.123428 18764.476562 230.100677 16048.242188 230.149658 81697.46875 231.086121 31416.402344 231.134537 9551.46875 248.111664 641161.1875 248.160172 736565.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349054 PEPMASS=270.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H21N3O4/c1-6(4-9(12)15)13-5-7(14)2-3-8(11)10(16)17/h6-8,13-14H,2-5,11H2,1H3,(H2,12,15)(H,16,17)/t6?,7?,8-/m0/s1 INCHIAUX=NABBWDFXTHTOKJ-RRQHEKLDSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349054 SCANS=6027 70.065887 2632.016113 76.216492 1992.370728 87.644913 1745.110229 92.550583 4654.768066 92.55584 2154.55835 105.07029 17575.837891 112.076187 2983.115479 113.107399 10642.203125 122.060501 2114.866455 122.071716 2391.544189 124.086723 4465.649902 125.090736 2429.770752 129.102432 30741.349609 131.085999 2530.155273 133.101181 195282.578125 136.075211 6453.946777 137.083313 21212.787109 148.935074 2684.206299 167.115662 2485.549561 168.04245 15349.891602 172.144012 4979.151367 185.01767 1884.778442 185.068756 4160.576172 185.089142 2337.649658 187.522644 1944.663208 207.97229 8460.932617 211.084045 37659.042969 211.105331 11229.091797 227.079391 14273.904297 252.132614 5701.387695 270.120026 22271.693359 270.143494 23598.501953 270.264801 26171.896484 270.314606 2830.295654 END IONS BEGIN IONS TITLE=CCMSLIB00016349055 PEPMASS=248.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H21N3O4/c1-6(4-9(12)15)13-8(10(16)17)3-2-7(14)5-11/h6-8,13-14H,2-5,11H2,1H3,(H2,12,15)(H,16,17)/t6?,7?,8-/m0/s1 INCHIAUX=DTVGLRHNQZYUTB-RRQHEKLDSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349055 SCANS=6028 53.454971 4217.049805 56.050419 4824.483398 58.066002 11901.951172 60.77309 4798.416016 62.98251 8388.223633 63.018421 4205.342773 66.570602 5436.652344 74.024437 7805.36377 82.065826 55486.195312 84.077217 4901.182617 84.081528 58667.652344 85.06514 5552.017578 99.092369 7290.429688 100.07618 101456.625 100.094841 5797.448242 102.091713 18973.248047 103.086983 56616.171875 106.378319 5018.47168 110.096672 49064.910156 112.086647 9123.439453 118.086082 7381.432617 120.610443 4987.105957 124.918533 4962.638672 124.928017 6149.629883 125.107674 8166.106445 126.0914 100857.21875 127.123093 33255.367188 128.060883 7424.066895 128.070694 299757.03125 128.078094 6846.130371 128.107132 114718.609375 131.128616 4944.579102 133.101166 21246.796875 145.096649 25701.339844 145.133591 9654.180664 146.081345 47872.023438 154.086258 53820.28125 167.721024 6078.353027 171.112656 563783.3125 172.096375 57439.039062 176.042542 6869.169922 187.095139 22282.923828 189.060776 16499.59375 189.123291 1585449.125 203.089905 37460.285156 207.071609 25467.130859 213.123428 18764.476562 230.100677 16048.242188 230.149658 81697.46875 231.086121 31416.402344 231.134537 9551.46875 248.111664 641161.1875 248.160172 736565.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349056 PEPMASS=270.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H21N3O4/c1-6(4-9(12)15)13-8(10(16)17)3-2-7(14)5-11/h6-8,13-14H,2-5,11H2,1H3,(H2,12,15)(H,16,17)/t6?,7?,8-/m0/s1 INCHIAUX=DTVGLRHNQZYUTB-RRQHEKLDSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349056 SCANS=6029 70.065887 2632.016113 76.216492 1992.370728 87.644913 1745.110229 92.550583 4654.768066 92.55584 2154.55835 105.07029 17575.837891 112.076187 2983.115479 113.107399 10642.203125 122.060501 2114.866455 122.071716 2391.544189 124.086723 4465.649902 125.090736 2429.770752 129.102432 30741.349609 131.085999 2530.155273 133.101181 195282.578125 136.075211 6453.946777 137.083313 21212.787109 148.935074 2684.206299 167.115662 2485.549561 168.04245 15349.891602 172.144012 4979.151367 185.01767 1884.778442 185.068756 4160.576172 185.089142 2337.649658 187.522644 1944.663208 207.97229 8460.932617 211.084045 37659.042969 211.105331 11229.091797 227.079391 14273.904297 252.132614 5701.387695 270.120026 22271.693359 270.143494 23598.501953 270.264801 26171.896484 270.314606 2830.295654 END IONS BEGIN IONS TITLE=CCMSLIB00016349057 PEPMASS=230.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)CC(N)=O INCHI=InChI=1S/C11H23N3O2/c1-9(8-11(12)16)13-6-4-3-5-7-14-10(2)15/h9,13H,3-8H2,1-2H3,(H2,12,16)(H,14,15) INCHIAUX=YWMLTGCFLJIJTP-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349057 SCANS=6030 53.09573 214587.40625 53.098251 272925.125 72.045174 627794.125 77.102386 253062.8125 84.081383 611839.75 86.097023 1205633.25 92.548759 335337.46875 92.553497 353869.875 100.956947 254521.265625 104.729019 376917.3125 110.201042 284004.84375 112.104446 556290.75 112.112389 12183011.0 112.118736 185461.484375 120.418938 300736.8125 124.41468 283980.34375 128.107101 4682875.5 129.138779 1002786.6875 133.980042 280737.28125 154.722336 253580.765625 171.11853 1173268.0 171.125244 1094214.625 171.149017 201602448.0 171.179947 1232801.5 171.187653 458305.09375 190.911255 286194.28125 206.98613 258456.96875 208.956116 261616.796875 230.186005 32059514.0 248.786636 306424.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349058 PEPMASS=230.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)CC(N)=O INCHI=InChI=1S/C11H23N3O2/c1-9(8-11(12)16)13-6-4-3-5-7-14-10(2)15/h9,13H,3-8H2,1-2H3,(H2,12,16)(H,14,15) INCHIAUX=YWMLTGCFLJIJTP-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349058 SCANS=6031 50.399929 116071.460938 56.455929 126500.492188 59.40329 117528.015625 59.81789 109440.664062 72.045143 248355.109375 82.77623 118492.84375 84.081223 268196.5625 86.096909 588304.625 86.953934 134986.1875 92.550232 556810.0 112.112381 4532621.0 128.106918 2182039.5 129.138275 287412.09375 171.149017 89070552.0 171.17897 533332.5 175.587021 150769.859375 178.111221 154512.671875 230.18605 15495331.0 233.716614 145170.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349059 PEPMASS=230.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)CC(N)=O INCHI=InChI=1S/C11H23N3O2/c1-9(8-11(12)16)13-6-4-3-5-7-14-10(2)15/h9,13H,3-8H2,1-2H3,(H2,12,16)(H,14,15) INCHIAUX=YWMLTGCFLJIJTP-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349059 SCANS=6032 69.070862 146054.359375 72.045067 327672.90625 73.96331 138403.03125 76.440201 122461.367188 84.081337 406606.3125 86.09687 753804.4375 92.547493 225005.3125 92.552887 614349.75 105.494492 166114.796875 112.104431 268340.125 112.112381 7588065.5 128.107071 3599448.5 129.138016 277846.375 171.110474 254447.15625 171.149078 119678144.0 171.179565 616755.75 230.186111 18808446.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349060 PEPMASS=230.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)CC(N)=O INCHI=InChI=1S/C11H23N3O2/c1-9(8-11(12)16)13-6-4-3-5-7-14-10(2)15/h9,13H,3-8H2,1-2H3,(H2,12,16)(H,14,15) INCHIAUX=YWMLTGCFLJIJTP-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349060 SCANS=6033 61.01268 301560.90625 62.528851 249488.703125 66.752098 319221.0625 69.797119 308599.125 72.045311 1174740.5 83.351357 291611.375 84.081284 1410488.625 86.097107 2506488.5 92.550957 1317886.75 112.100807 380350.46875 112.112396 23627558.0 112.118477 373494.9375 112.802429 348838.03125 128.107101 10314208.0 129.138443 1656598.625 171.083893 484566.875 171.118332 2237313.0 171.149078 389584608.0 171.179916 2493204.5 230.186127 57677836.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349061 PEPMASS=233.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-5(3-8(10)13)11-7(9(14)15)4-16-6(2)12/h5,7,11H,3-4H2,1-2H3,(H2,10,13)(H,14,15)/t5?,7-/m0/s1 INCHIAUX=MQNUVEAAULFVIX-MSZQBOFLSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349061 SCANS=6034 57.181961 63069.074219 68.050217 726921.0625 68.949402 80251.835938 75.160919 72840.132812 86.060532 682216.375 88.039864 252473.984375 92.551552 314781.125 93.669113 73991.40625 102.055473 266328.53125 114.055206 12314075.0 128.070801 1042068.75 130.049835 237605.25 131.033875 1292536.625 132.065521 8053247.5 132.075851 191459.75 142.834839 71339.445312 145.097336 97873.429688 156.065811 370682.0625 157.454987 81839.6875 158.07811 83391.234375 173.091995 1121946.75 174.075974 28417164.0 174.108337 253059.546875 187.107574 1138594.375 191.102783 112123.054688 215.082306 100463.515625 215.102493 1579178.25 233.088974 154303.21875 233.112793 2747564.0 233.147827 107964.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016349062 PEPMASS=255.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C9H16N2O5/c1-5(3-8(10)13)11-7(9(14)15)4-16-6(2)12/h5,7,11H,3-4H2,1-2H3,(H2,10,13)(H,14,15)/t5?,7-/m0/s1 INCHIAUX=MQNUVEAAULFVIX-MSZQBOFLSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349062 SCANS=6035 53.090618 55412.089844 54.069649 59623.429688 58.384541 59467.007812 65.064934 58173.34375 65.345154 62607.894531 70.065826 387654.21875 77.944069 61666.40625 83.010933 1350103.25 92.047417 409298.84375 92.553177 325198.59375 101.962158 70361.359375 106.55249 70502.859375 108.042053 287245.53125 112.075867 466346.03125 125.068497 228550.4375 127.701286 62913.40625 129.102158 788596.5 139.419418 67591.390625 151.084183 1747651.625 152.031723 1022714.1875 153.01561 114896.617188 167.078918 896162.5 169.094376 183203.84375 170.042252 680884.0625 173.090958 124055.507812 178.047134 88722.007812 193.09462 837990.75 195.073837 1471772.875 196.039124 107300.6875 196.057922 4448877.0 237.084198 2087901.125 237.10788 116642.125 238.068619 74260.695312 255.094772 12513956.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(O)c1ccccc1 INCHI=InChI=1S/C12H18N2O2/c1-9(7-12(13)16)14-8-11(15)10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H2,13,16) INCHIAUX=LXDVSTPUJLBCDC-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349063 SCANS=6036 54.396721 229129.328125 69.509171 183234.46875 76.57663 218348.84375 81.164383 198261.96875 86.060463 844635.0 91.055031 571538.75 92.548889 705172.375 92.554947 387275.0 103.054993 245510.015625 105.070328 1542274.0 105.156921 187486.265625 105.166496 229957.4375 109.203377 214366.328125 117.057533 290010.90625 118.065308 1860188.5 120.080917 1430046.375 129.069824 3926643.25 130.613068 205455.140625 132.350708 266925.28125 144.080658 593804.5625 146.059006 972073.4375 146.072098 1198904.25 146.077118 670987.4375 146.096298 165106848.0 146.120148 1207121.375 162.090591 555545.625 164.106857 46326704.0 188.106781 10496423.0 204.733856 245971.515625 205.133347 32493216.0 223.143814 17305652.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349064 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(O)c1ccccc1 INCHI=InChI=1S/C12H18N2O2/c1-9(7-12(13)16)14-8-11(15)10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H2,13,16) INCHIAUX=LXDVSTPUJLBCDC-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349064 SCANS=6037 50.974369 227158.140625 58.548119 228102.359375 61.44202 244122.21875 77.040092 250563.59375 79.801453 384729.28125 82.998528 268410.15625 86.060669 794457.4375 91.054871 1216360.625 92.55278 396292.96875 103.054657 419755.875 105.07029 1779314.375 118.065102 2344898.25 120.080856 2137959.75 121.275742 288945.125 129.069977 5803124.0 130.064606 409040.40625 131.072983 799731.125 144.080582 942061.25 146.05928 1468449.5 146.072205 1513875.875 146.076981 943270.0625 146.096344 215989808.0 146.115463 1437238.375 146.120209 1596091.25 146.12709 591950.0 162.091141 888543.0625 164.106918 56812844.0 188.089615 403597.625 188.106857 13900965.0 205.133377 37086672.0 223.143875 18882140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349065 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(O)c1ccccc1 INCHI=InChI=1S/C12H18N2O2/c1-9(7-12(13)16)14-8-11(15)10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H2,13,16) INCHIAUX=LXDVSTPUJLBCDC-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349065 SCANS=6038 50.279079 102078.921875 57.401081 93805.382812 60.045231 167208.265625 77.03978 249884.34375 86.060593 522737.53125 91.054482 635529.3125 92.549492 260678.421875 94.986389 112762.21875 103.054741 432677.625 105.070107 1503347.125 117.057564 272331.875 118.065239 1665406.25 119.085571 187311.8125 119.757469 136734.0625 120.081047 1174060.75 128.061798 208156.796875 129.069931 3716116.5 130.064423 217761.9375 131.072952 235904.71875 131.145508 117684.914062 144.080521 493373.71875 146.059387 909520.125 146.072189 852105.0 146.077133 697394.9375 146.096344 141871280.0 146.115524 948209.6875 146.120392 1197829.5 146.126953 314237.21875 146.133789 227294.640625 146.147049 150679.6875 148.075378 554176.6875 162.091324 702539.4375 164.069916 173761.40625 164.106903 41562460.0 164.1353 288059.28125 177.133041 148699.203125 188.089767 213795.5625 188.106873 8912927.0 205.133392 28795458.0 223.143829 16061132.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(O)c1ccccc1 INCHI=InChI=1S/C12H18N2O2/c1-9(7-12(13)16)14-8-11(15)10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3,(H2,13,16) INCHIAUX=LXDVSTPUJLBCDC-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349066 SCANS=6039 54.22451 161172.953125 59.54718 169445.78125 77.039268 234448.546875 86.060547 315121.21875 91.054947 631466.5625 91.786842 182706.09375 92.549652 491689.84375 103.055077 241812.078125 105.070396 718068.9375 117.0569 362890.75 118.065292 1255620.125 119.084846 215802.5625 120.08094 899555.125 121.064934 337727.03125 123.547157 209414.125 129.07019 2395339.0 130.065536 201817.625 144.080597 354787.84375 146.050232 206758.828125 146.059631 740011.4375 146.072205 745140.4375 146.077881 419199.8125 146.096329 113497624.0 146.120163 782783.4375 146.126907 328149.46875 148.075348 641410.375 154.264755 243610.921875 162.090836 577986.1875 164.106903 33522640.0 171.719666 202313.65625 188.106888 7554203.0 205.112808 284418.5 205.133408 22475618.0 216.557129 215525.890625 223.143845 12567190.0 223.166214 416612.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016349067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCOP(=O)(O)O INCHI=InChI=1S/C6H15N2O5P/c1-5(4-6(7)9)8-2-3-13-14(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H2,10,11,12) INCHIAUX=GKMBFOZFQKMYGS-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349067 SCANS=6040 51.17514 30366.705078 59.734379 33223.191406 63.199558 30256.109375 69.407623 30377.001953 70.049744 29821.060547 70.065918 338068.03125 71.147797 37357.804688 79.961456 36434.089844 90.977203 12770933.0 90.988861 59287.027344 95.060867 110298.65625 105.082329 33853.027344 109.220947 37744.597656 110.063797 76389.257812 110.071579 2341343.25 110.07946 43359.167969 110.76326 36427.472656 112.075974 448486.875 122.071213 361299.71875 129.092407 63469.117188 129.093918 33179.851562 129.10228 1636044.625 138.066101 100521.179688 152.081589 266452.0625 153.278229 36177.984375 156.076675 2559310.75 158.95282 33227.234375 158.963989 1927813.75 164.081619 644470.125 168.02742 66576.289062 168.030655 49195.320312 168.041946 2657789.5 168.056519 65996.015625 171.017944 38158.765625 180.076569 346667.375 181.108185 757639.6875 192.077316 161594.9375 198.08786 129066.125 209.102997 176012.15625 210.087173 1653462.25 227.079376 627036.0 227.113327 811487.25 235.130035 41510.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016349068 PEPMASS=249.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCOP(=O)(O)O INCHI=InChI=1S/C6H15N2O5P/c1-5(4-6(7)9)8-2-3-13-14(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H2,10,11,12) INCHIAUX=GKMBFOZFQKMYGS-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349068 SCANS=6041 51.81266 11908.693359 53.23967 12162.117188 57.300171 12011.094727 58.05555 12271.099609 58.61692 12145.924805 58.771839 12958.016602 70.065887 137881.171875 86.060539 23242.066406 92.55304 35890.515625 112.029114 23101.132812 112.03717 553806.3125 112.043114 10597.93457 112.075996 317646.40625 120.966301 343771.71875 120.997627 16615.800781 125.245483 15155.415039 129.092316 35701.316406 129.10228 1461762.875 129.112061 40279.964844 132.053284 63208.5 133.036987 16610.083984 151.05928 21511.849609 151.084122 4509793.5 160.047928 135382.171875 164.008194 78510.328125 169.094498 279217.53125 173.660843 13281.691406 178.058823 209601.9375 189.124741 18203.619141 190.023834 520569.40625 190.040878 30601.796875 190.127197 24684.511719 223.929031 15575.706055 231.050705 20623.564453 232.069397 159015.28125 249.06105 1882851.375 249.095505 1249387.625 261.250336 18140.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016349069 PEPMASS=271.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H15N2O7P/c1-4(2-6(8)10)9-5(7(11)12)3-16-17(13,14)15/h4-5,9H,2-3H2,1H3,(H2,8,10)(H,11,12)(H2,13,14,15)/t4?,5-/m0/s1 INCHIAUX=IIHFQZICUBGAHY-AKGZTFGVSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:3026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349069 SCANS=6042 55.883949 6028.88916 58.029831 5498.208008 58.33493 5787.550781 60.012112 5358.062012 62.49234 5713.882324 63.473549 4885.322754 68.050247 74101.445312 70.065582 7700.521484 85.076599 22565.236328 86.0606 107718.09375 88.039879 18223.464844 92.548477 6828.095215 100.536079 6092.073242 110.06044 12070.640625 111.091888 33340.019531 112.076263 7098.745605 114.055267 1553458.25 114.071808 9103.982422 127.086678 100606.101562 133.395706 6870.233887 134.104187 6906.717285 145.097244 27313.408203 155.08136 99047.171875 156.065445 376746.71875 166.026917 9722.447266 173.061401 15858.65332 173.092087 2180156.25 173.122635 11910.973633 174.076126 6972.879883 212.031723 535761.5 216.220123 8031.127441 225.06398 15881.4375 240.969986 6447.473633 249.949265 6477.845703 271.068665 305808.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349070 PEPMASS=293.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H15N2O7P/c1-4(2-6(8)10)9-5(7(11)12)3-16-17(13,14)15/h4-5,9H,2-3H2,1H3,(H2,8,10)(H,11,12)(H2,13,14,15)/t4?,5-/m0/s1 INCHIAUX=IIHFQZICUBGAHY-AKGZTFGVSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:2980 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349070 SCANS=6043 50.066761 1736.602417 50.722881 1857.765991 52.052158 1690.276001 54.279129 1772.859009 55.648891 1888.013184 70.065712 9940.027344 86.060623 5482.897461 92.552917 12926.960938 110.021538 3366.38208 112.076073 12687.044922 114.055267 39362.363281 120.966263 101413.632812 120.973053 2002.994385 120.975159 3312.443115 127.086517 2994.675537 129.10199 12618.75293 133.073685 11564.735352 133.101273 24456.857422 134.104736 2382.020264 136.036972 19198.451172 139.083725 8005.463867 144.080765 3143.962158 151.084106 337825.625 154.046829 6015.743164 155.08136 3939.099609 156.065353 21891.390625 158.474915 2248.117432 167.078964 165480.4375 169.094376 51630.488281 173.076981 3951.575928 173.09198 67106.640625 188.096268 2242.513428 195.073944 497414.8125 207.998032 32462.935547 213.084503 43650.066406 234.012802 12418.526367 248.861969 2499.39917 249.049225 3591.521484 293.016388 4159.033691 293.050507 159773.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016349071 PEPMASS=285.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H17N2O7P/c1-4(3-6(9)11)10-7(8(12)13)5(2)17-18(14,15)16/h4-5,7,10H,3H2,1-2H3,(H2,9,11)(H,12,13)(H2,14,15,16)/t4?,5-,7+/m1/s1 INCHIAUX=ZHSKZKKJWFSASQ-POZMTGOASA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349071 SCANS=6044 50.924011 302305.40625 56.050339 1826341.5 70.133347 339203.15625 82.065727 7672594.0 82.879829 349294.21875 84.081383 3230660.0 86.060539 4058753.0 92.550552 650084.375 99.092438 587197.4375 100.075951 689023.9375 102.055168 1760808.625 104.257919 373193.15625 110.060547 1944246.625 122.352676 351217.6875 124.07579 3988356.25 125.107368 3768636.5 126.091347 3579023.5 128.070663 69697136.0 141.102127 18941884.0 143.118362 524977.625 152.070877 430991.125 169.09697 13538173.0 169.111359 533350.5 170.080978 6576731.5 187.107605 142918288.0 226.047089 8008775.0 239.078506 643144.625 249.437027 422579.34375 285.084076 7735145.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349072 PEPMASS=307.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H17N2O7P/c1-4(3-6(9)11)10-7(8(12)13)5(2)17-18(14,15)16/h4-5,7,10H,3H2,1-2H3,(H2,9,11)(H,12,13)(H2,14,15,16)/t4?,5-,7+/m1/s1 INCHIAUX=ZHSKZKKJWFSASQ-POZMTGOASA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:2920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349072 SCANS=6045 51.480179 1570.643921 65.518204 1986.719238 78.461327 1862.614502 82.065933 2260.836182 84.081367 6299.855957 92.549973 4349.187012 92.555031 2740.462891 108.042389 10675.018555 108.286072 2377.899658 120.966217 20714.996094 124.036873 20961.064453 128.070694 25154.904297 133.101227 15882.470703 141.101898 8849.200195 143.117706 4347.541992 147.089294 10530.214844 148.07338 23521.761719 150.05246 6515.257812 165.099762 81260.984375 169.096802 3112.455322 173.115601 2247.28418 181.09462 67484.609375 183.109909 3989.95459 187.107681 41986.191406 205.06868 4050.183594 209.089569 419456.375 222.013535 11327.601562 227.100235 14614.291016 248.030228 12907.477539 248.109604 3285.783203 263.061218 2212.481689 307.030121 3477.792236 307.039978 2502.016357 307.066132 110564.007812 307.102173 3999.180664 END IONS BEGIN IONS TITLE=CCMSLIB00016349073 PEPMASS=347.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C13H19N2O7P/c1-8(6-12(14)16)15-11(13(17)18)7-9-2-4-10(5-3-9)22-23(19,20)21/h2-5,8,11,15H,6-7H2,1H3,(H2,14,16)(H,17,18)(H2,19,20,21)/t8?,11-/m0/s1 INCHIAUX=LBUDOYDTEKSVBO-LYNSQETBSA-N PUBMED=acetoacetamide_Amine_Batch3_P7_C11.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349073 SCANS=6046 72.015022 4472.946777 92.550423 6118.305664 125.107384 3994.123047 138.382248 2672.949463 140.998749 2447.025635 144.081177 3315.781494 145.064835 6673.804199 148.464981 2076.442383 154.24707 2409.926514 155.061249 2937.831543 162.09137 15432.862305 195.284317 2341.150146 199.015533 42823.464844 201.031952 2823.003662 203.010651 7143.273926 208.096069 4779.214844 216.041916 120259.46875 217.02533 14515.723633 225.031372 16456.582031 227.010208 5244.904297 234.053848 2787.424072 240.042725 3605.477539 242.057449 480419.90625 244.072876 7778.914062 245.020157 15334.586914 251.616531 2507.596924 263.030182 4786.070312 263.974884 6396.55127 284.068695 3720.019287 288.062866 1035282.5625 288.129333 7618.648926 301.094543 25860.349609 316.194611 3468.525879 347.099945 98246.273438 347.18988 3219.881592 END IONS BEGIN IONS TITLE=CCMSLIB00016349074 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C)(C)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4-7-6(2,3)5(8)9/h7H,4H2,1-3H3,(H,8,9) INCHIAUX=MYIUHRPGMOFDKD-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349074 SCANS=6047 58.06604 16395.882812 59.04998 12810.611328 62.98254 4375.960938 64.6231 2804.728271 74.877434 3096.443604 81.17981 3442.58667 86.086227 8386.006836 86.096977 1529094.625 86.107597 8313.426758 87.044449 20840.982422 90.977127 125256.851562 92.552544 18485.964844 114.127724 11425.057617 115.094948 10023.657227 132.101837 649170.25 132.138229 289842.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016349075 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C)(C)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-4-7-6(2,3)5(8)9/h7H,4H2,1-3H3,(H,8,9) INCHIAUX=MYIUHRPGMOFDKD-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349075 SCANS=6048 52.931061 12704.498047 54.123871 9892.583008 62.068069 12439.449219 69.034248 88220.296875 71.049828 70496.867188 72.045097 13306.676758 72.081573 47367.164062 73.084709 77439.773438 86.060654 350851.96875 86.097122 85202.132812 87.044617 3772374.75 91.58947 11895.756836 92.553223 69084.335938 96.08152 69073.132812 99.104767 13380.688477 114.091591 2109841.75 114.127632 15384.415039 115.087433 28747.480469 115.09494 401345.0625 119.165123 12224.871094 122.495354 12496.970703 132.084869 65346.589844 132.101868 2627196.25 132.123001 67669.929688 132.138138 235174.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016349076 PEPMASS=158.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C8H15NO2/c1-2-9-8(7(10)11)5-3-4-6-8/h9H,2-6H2,1H3,(H,10,11) INCHIAUX=SBSGKMRXLDFMAL-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349076 SCANS=6049 52.00367 12871.362305 59.225552 15083.09668 67.055023 50200.730469 69.654243 14402.282227 83.386902 18199.679688 85.416801 14904.071289 92.550217 34793.207031 92.555397 20485.792969 95.049591 22526.945312 112.096207 36076.835938 112.112297 5138110.0 140.107407 38736.878906 158.096832 35010.03125 158.117355 2686875.25 158.153244 37158.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016349077 PEPMASS=106.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCS INCHI=InChI=1S/C4H11NS/c1-2-5-3-4-6/h5-6H,2-4H2,1H3 INCHIAUX=KMTRYVQPHVFAFJ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349077 SCANS=6050 54.624599 9809.669922 58.065971 36069.324219 59.069229 11739.68457 60.999161 9447.342773 61.00317 11500.876953 61.005119 25716.990234 61.01149 3510395.0 61.01807 25058.673828 67.49675 9143.008789 72.081589 37297.941406 75.026993 26296.853516 77.452927 7946.730957 78.037811 10568.386719 86.097099 35368.820312 88.103523 19326.677734 90.913177 8945.161133 92.549957 11711.90625 105.953171 8820.408203 106.068817 675219.4375 106.111992 82742.023438 121.900673 8694.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016349078 PEPMASS=106.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCS INCHI=InChI=1S/C4H11NS/c1-2-5-3-4-6/h5-6H,2-4H2,1H3 INCHIAUX=KMTRYVQPHVFAFJ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349078 SCANS=6051 55.182579 2147.967285 58.06601 2458.447998 60.367619 2705.35791 60.999321 5480.554199 61.005089 17218.375 61.011501 2477340.75 61.01656 7827.237793 61.018059 18380.71875 61.025459 3225.075439 72.081573 19291.339844 75.027023 111156.25 77.733551 3006.482178 78.037804 10476.598633 79.048721 2811.626465 92.552277 4722.85791 106.068817 495317.90625 106.111229 3395.771973 END IONS BEGIN IONS TITLE=CCMSLIB00016349079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CS)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-2-6-4(3-9)5(7)8/h4,6,9H,2-3H2,1H3,(H,7,8) INCHIAUX=SMLNREUXXJESLR-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349079 SCANS=6052 55.145699 4148.380371 58.06599 32713.550781 58.995861 105544.625 60.742889 3539.242432 62.469261 3199.150879 63.682739 3668.951904 69.241043 3470.190186 70.065903 9363.989258 71.0737 12076.286133 86.985046 10179.007812 86.990463 292393.8125 92.550247 7224.507324 104.053192 685457.9375 105.000816 377002.71875 105.070297 15605.19043 109.076729 5557.583496 116.070763 91666.664062 136.708847 4059.480225 150.058228 560076.75 150.077332 10069.645508 150.127701 14684.462891 162.809601 4305.433105 END IONS BEGIN IONS TITLE=CCMSLIB00016349080 PEPMASS=231.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C10H22N4O2/c1-4-14(3)10(12-2)13-7-5-6-8(11)9(15)16/h8H,4-7,11H2,1-3H3,(H,12,13)(H,15,16)/t8-/m0/s1 INCHIAUX=ORFQBLYHCZINNG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349080 SCANS=6053 50.42791 1405.817261 50.84713 1584.539673 51.88047 1643.889648 58.066139 2296.993896 69.669167 1677.541748 72.081459 2776.424561 75.027023 516678.375 75.035759 2648.721436 76.030586 3193.662598 77.02269 1878.0896 83.078194 5881.429688 84.081383 5309.722656 85.093857 5995.941895 86.091713 3679.375488 86.097 65766.125 92.551468 3505.381836 95.077942 20510.417969 100.105698 2514.791504 100.107567 1720.815796 100.112442 90343.828125 106.068802 8832.303711 112.104263 5512.35791 113.40184 2235.968506 114.127876 15841.287109 120.084312 689460.3125 120.102097 5372.501465 121.087593 8108.123535 122.080643 2420.063965 126.127769 4653.241699 128.143387 21129.644531 132.138504 10510.450195 145.033768 4376.649902 157.133514 2449.38916 158.15387 57803.660156 186.185013 12372.572266 190.091949 7418.388184 199.17775 2453.929932 203.720642 2006.120605 231.081619 10039.283203 231.169464 52664.261719 231.205872 13231.290039 231.242996 33484.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016349081 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C10H22N4O2/c1-4-14(3)10(12-2)13-7-5-6-8(11)9(15)16/h8H,4-7,11H2,1-3H3,(H,12,13)(H,15,16)/t8-/m0/s1 INCHIAUX=ORFQBLYHCZINNG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349081 SCANS=6054 55.938931 27475.335938 61.26897 27255.984375 70.06575 132206.203125 71.060966 82345.4375 72.081421 70339.210938 73.646133 28641.044922 86.096649 42013.53125 88.087471 1530401.25 88.093018 46462.15625 92.54911 54918.730469 92.5541 74658.898438 98.090446 52325.011719 98.096863 988208.875 100.112518 1036697.3125 113.071159 126981.40625 114.127647 103325.726562 115.406418 34614.375 122.203949 31225.003906 125.107292 52261.003906 140.118271 37759.730469 141.101898 109248.421875 142.133865 358255.25 143.117508 209985.734375 144.101822 2759531.75 144.113892 45436.167969 158.128662 1244028.625 158.141876 58095.617188 158.153717 61734.503906 186.123596 811726.25 187.191162 83911.914062 213.170975 70754.1875 231.132828 47447.039062 231.181229 5899597.5 231.243439 150483.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349082 PEPMASS=231.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-4-13-8(9(15)16)6-5-7-14-10(11-2)12-3/h8,13H,4-7H2,1-3H3,(H,15,16)(H2,11,12,14)/t8-/m0/s1 INCHIAUX=CCEIKKYDSHKWOU-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349082 SCANS=6055 50.42791 1405.817261 50.84713 1584.539673 51.88047 1643.889648 58.066139 2296.993896 69.669167 1677.541748 72.081459 2776.424561 75.027023 516678.375 75.035759 2648.721436 76.030586 3193.662598 77.02269 1878.0896 83.078194 5881.429688 84.081383 5309.722656 85.093857 5995.941895 86.091713 3679.375488 86.097 65766.125 92.551468 3505.381836 95.077942 20510.417969 100.105698 2514.791504 100.107567 1720.815796 100.112442 90343.828125 106.068802 8832.303711 112.104263 5512.35791 113.40184 2235.968506 114.127876 15841.287109 120.084312 689460.3125 120.102097 5372.501465 121.087593 8108.123535 122.080643 2420.063965 126.127769 4653.241699 128.143387 21129.644531 132.138504 10510.450195 145.033768 4376.649902 157.133514 2449.38916 158.15387 57803.660156 186.185013 12372.572266 190.091949 7418.388184 199.17775 2453.929932 203.720642 2006.120605 231.081619 10039.283203 231.169464 52664.261719 231.205872 13231.290039 231.242996 33484.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016349083 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-4-13-8(9(15)16)6-5-7-14-10(11-2)12-3/h8,13H,4-7H2,1-3H3,(H,15,16)(H2,11,12,14)/t8-/m0/s1 INCHIAUX=CCEIKKYDSHKWOU-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349083 SCANS=6056 55.938931 27475.335938 61.26897 27255.984375 70.06575 132206.203125 71.060966 82345.4375 72.081421 70339.210938 73.646133 28641.044922 86.096649 42013.53125 88.087471 1530401.25 88.093018 46462.15625 92.54911 54918.730469 92.5541 74658.898438 98.090446 52325.011719 98.096863 988208.875 100.112518 1036697.3125 113.071159 126981.40625 114.127647 103325.726562 115.406418 34614.375 122.203949 31225.003906 125.107292 52261.003906 140.118271 37759.730469 141.101898 109248.421875 142.133865 358255.25 143.117508 209985.734375 144.101822 2759531.75 144.113892 45436.167969 158.128662 1244028.625 158.141876 58095.617188 158.153717 61734.503906 186.123596 811726.25 187.191162 83911.914062 213.170975 70754.1875 231.132828 47447.039062 231.181229 5899597.5 231.243439 150483.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349084 PEPMASS=279.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5S/c1-2-11-6(9(14)15)3-4-8(13)12-7(5-18)10(16)17/h6-7,11,18H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=PWQOAAPPVCZIOW-BQBZGAKWSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349084 SCANS=6057 61.970749 29570.195312 62.622749 33387.144531 63.077759 31659.5 76.022217 68943.320312 84.045143 287017.15625 84.081253 107791.609375 86.990623 92802.835938 92.550697 148089.671875 105.000763 138882.46875 112.075928 6623921.0 122.027191 661744.125 122.769524 43008.503906 130.049835 870028.0 130.08606 237784.40625 142.032089 398179.9375 148.034119 129731.710938 158.053818 101297.734375 158.081024 13366192.0 158.108047 114116.632812 171.367905 42658.5 176.091385 281436.5 188.037506 1420481.375 208.108749 39700.480469 215.085434 101109.664062 216.03244 150666.859375 233.095215 1208955.5 234.04277 2951945.25 261.092468 82342.859375 279.100555 5073332.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349085 PEPMASS=301.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O5S/c1-2-11-6(9(14)15)3-4-8(13)12-7(5-18)10(16)17/h6-7,11,18H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6-,7-/m0/s1 INCHIAUX=PWQOAAPPVCZIOW-BQBZGAKWSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349085 SCANS=6058 52.122261 26534.697266 55.35812 29769.988281 58.445 26027.976562 64.824097 27404.757812 72.081207 33550.382812 78.288231 27630.238281 86.788254 27454.363281 92.548523 72348.007812 92.554512 78528.59375 107.288269 31234.589844 107.59565 30432.923828 110.020447 36371.089844 136.07225 43521.191406 144.008881 957199.0 158.080963 59973.625 179.0784 47174.15625 180.062851 3848542.5 183.112335 69342.210938 196.041168 33157.445312 198.073395 278252.5 205.094131 51181.582031 210.020035 57529.714844 212.035248 32844.59375 228.029556 149697.875 238.013718 56708.742188 256.024017 420588.0625 283.07196 812401.5 301.082275 4188242.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349086 PEPMASS=208.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5/c1-2-9-5(3-10)7(13)8(14)6(12)4-11/h3,5-9,11-14H,2,4H2,1H3/t5-,6+,7+,8+/m0/s1 INCHIAUX=BIXCZKNSCJNZBL-LXGUWJNJSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349086 SCANS=6059 52.377628 2254.497803 56.050419 4570.455078 57.034458 5177.822754 58.06599 44317.960938 62.98246 3192.214111 69.03421 6723.725586 69.365318 2786.654541 71.978752 6549.257812 71.982803 163461.40625 72.045013 4904.304688 72.081627 21970.884766 74.06073 5021.990234 80.625069 2906.864746 81.033974 3796.258545 82.065659 7565.728027 83.04969 3423.746582 84.044937 8619.105469 84.081306 48633.078125 85.029007 54585.902344 86.060463 20225.306641 88.076233 250646.0 88.081917 3231.387451 90.977074 19838.148438 92.55117 4005.267578 96.081123 12952.855469 97.028908 11921.203125 98.06044 10775.722656 98.096832 9528.845703 99.044472 10577.772461 100.076103 674507.3125 102.091553 3901.500488 107.049316 7821.364258 108.045067 3356.720947 108.081039 13312.177734 109.02887 6336.646484 110.059967 5124.664062 111.044357 2746.299805 112.075943 160383.40625 113.083488 4372.878906 114.091454 22929.601562 116.070824 6968.698242 118.086357 10231.629883 124.066566 3241.782471 124.075768 138183.671875 124.085136 3488.016602 125.084084 3667.40332 126.091316 50791.332031 127.039093 15120.457031 128.070648 12250.591797 130.086441 37241.804688 136.075485 17442.039062 142.086121 41548.429688 143.014954 2748.790771 143.057632 10003.957031 144.102005 31227.767578 154.086136 121965.476562 156.937805 3094.137207 160.096832 8199.960938 163.055725 5944.388672 172.096619 395106.6875 188.192795 3240.567383 190.039963 5036.476074 190.061096 9573.537109 190.071487 28014.927734 190.078552 18839.908203 190.107208 3904151.25 190.135559 25890.328125 190.14296 29591.833984 190.152832 9929.286133 190.163101 5517.61084 191.124954 3938.498291 208.117737 271030.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016349087 PEPMASS=230.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5/c1-2-9-5(3-10)7(13)8(14)6(12)4-11/h3,5-9,11-14H,2,4H2,1H3/t5-,6+,7+,8+/m0/s1 INCHIAUX=BIXCZKNSCJNZBL-LXGUWJNJSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349087 SCANS=6060 59.928631 24166.75 64.104431 24378.050781 67.230492 27244.298828 70.748367 24237.771484 73.623329 26332.636719 79.410278 25468.970703 81.019028 77770.226562 92.552063 106824.890625 110.057861 1137392.375 113.021202 160952.5 125.822006 29397.8125 140.067917 321725.09375 143.031372 9944206.0 148.034119 79885.882812 167.23349 31009.15625 173.380661 34466.625 230.099594 874905.5 242.460526 27708.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016349088 PEPMASS=336.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O6S/c1-2-13-7(12(20)21)3-4-9(16)15-8(6-22)11(19)14-5-10(17)18/h7-8,13,22H,2-6H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21) INCHIAUX=RUZGCHUVRYYLIO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349088 SCANS=6061 68.801224 10044.428711 74.616959 10345.267578 76.02224 327630.75 77.699463 10358.094727 77.928047 10002.510742 78.922768 8511.577148 79.347527 9305.725586 79.71138 9138.80957 82.267021 9774.756836 84.044868 55657.855469 84.081306 12871.663086 85.346313 8778.450195 89.266068 10221.744141 90.97718 101478.570312 92.552567 15335.229492 112.075943 904542.375 112.69178 10633.650391 116.016663 157856.5625 116.751251 10294.456055 125.274002 9891.822266 126.420227 10264.393555 130.050125 71012.734375 130.086075 31126.183594 142.032028 345338.40625 144.011353 165930.65625 148.034348 475366.28125 158.081039 2631178.25 158.964096 82945.945312 162.021744 963579.5625 162.041702 14630.640625 170.026794 260268.1875 174.058212 24093.771484 179.035583 17315.589844 179.048233 1068271.125 181.945999 11419.543945 188.037506 30698.21875 199.053482 63699.316406 215.085449 20398.306641 216.032654 26259.896484 226.950485 60264.496094 227.048248 29088.367188 245.05867 360104.40625 261.089783 153563.90625 272.105469 18184.919922 273.05368 59902.742188 273.08017 26113.267578 291.063782 248083.15625 318.11026 24410.917969 336.121674 681121.8125 336.16272 27510.804688 356.700989 11601.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016349089 PEPMASS=358.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O6S/c1-2-13-7(12(20)21)3-4-9(16)15-8(6-22)11(19)14-5-10(17)18/h7-8,13,22H,2-6H2,1H3,(H,14,19)(H,15,16)(H,17,18)(H,20,21) INCHIAUX=RUZGCHUVRYYLIO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349089 SCANS=6062 50.806339 7040.140137 50.872391 8661.111328 52.769539 7550.965332 65.16893 7871.73877 65.494431 9627.25293 65.821007 7390.289062 66.681633 8587.511719 73.064377 8156.930176 84.400833 9161.769531 86.015373 18178.433594 90.977119 910517.625 92.549622 30584.076172 98.02179 10756.291992 103.315437 10659.598633 113.107727 17779.998047 122.325729 8257.180664 144.008514 15121.96582 158.963837 800252.125 176.014313 10790.808594 179.079178 42225.035156 180.062836 361275.5625 184.003891 49378.222656 198.075027 12051.461914 201.030151 517975.1875 201.049362 17790.960938 205.058304 40761.757812 207.956161 12889.101562 210.018188 16837.429688 221.088486 9725.916016 226.951263 181388.671875 228.029617 12943.410156 239.062927 19146.080078 251.06456 21823.654297 256.024292 64890.519531 267.04071 36891.785156 279.058197 31803.224609 283.071686 44029.65625 285.050964 317365.1875 295.036377 10361.317383 301.082825 49309.855469 313.045868 353511.15625 314.113647 33533.449219 324.115417 21192.712891 340.093475 207380.171875 358.103546 1899820.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349090 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-7-5(3-4-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=KIXINFFXZXWWQH-YFKPBYRVSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349090 SCANS=6063 52.705189 1852.387085 56.05056 4849.175293 60.081699 2757.918701 64.472649 1750.868286 70.065903 3032.020996 72.081596 4836.890137 73.011307 22656.332031 76.574654 1865.669556 82.860413 1859.808716 84.081383 208830.875 89.012543 2359.235352 92.55307 2361.216064 102.055313 7343.781738 102.092216 2176.960693 118.035583 3004.49292 118.05117 10809.200195 118.068703 1842769.75 118.090813 3816.705322 118.10627 2384.985107 119.016541 10247.96875 123.053429 2698.772461 128.053223 2961.077881 130.086182 34953.761719 146.063416 25491.326172 164.04541 3552.012695 164.073776 664652.8125 170.574799 2050.787598 END IONS BEGIN IONS TITLE=CCMSLIB00016349091 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-7-5(3-4-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=KIXINFFXZXWWQH-YFKPBYRVSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349091 SCANS=6064 55.504238 1550.060669 56.05022 2172.153564 60.60033 1469.359985 60.826969 1508.395508 72.081451 2712.3396 73.011436 9565.599609 75.027107 6644.497559 77.022614 1765.923462 84.077248 1141.218628 84.08136 77310.007812 86.097107 5553.16748 88.357246 1711.355225 92.033531 3191.716064 92.550743 10804.276367 100.11248 2982.201172 102.055313 4489.462891 104.053146 2499.342285 104.998734 1588.283447 105.070534 3233.930176 116.070351 2329.509033 118.051201 13082.362305 118.054657 3559.560791 118.068657 697861.6875 118.085762 3363.646973 118.523537 1618.206909 119.016731 4018.449707 124.514267 1590.07605 130.086319 13717.118164 133.031647 5246.18457 134.096664 2340.857178 146.063126 10135.628906 149.083282 3926.863281 164.055786 7219.696777 164.073685 277503.21875 164.107925 10918.699219 164.153107 17015.884766 184.267899 1615.643921 END IONS BEGIN IONS TITLE=CCMSLIB00016349092 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-7-5(3-4-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=KIXINFFXZXWWQH-YFKPBYRVSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349092 SCANS=6065 58.065948 1521.732788 61.396931 1304.496582 62.480862 1426.005493 70.06601 2651.50293 72.081413 1630.422974 73.011391 5919.058105 80.610527 1517.0354 84.081329 38602.753906 86.097038 2390.295166 91.054604 4512.024414 92.552277 3078.164551 102.054779 2854.341797 105.070137 8776.608398 110.640518 1613.260376 116.070763 3449.174072 118.051086 2218.09668 118.068657 352983.75 119.016403 4101.443359 119.072807 1747.145264 121.172882 1638.342163 130.086227 7059.206055 133.031647 7111.346191 134.096863 2621.055908 146.063477 6176.23584 147.04715 2587.985107 149.08342 9410.751953 150.119812 2399.925293 164.05188 2931.770508 164.055832 1286.016724 164.073593 179968.734375 164.093903 2730.588135 164.107056 11744.858398 164.142136 6145.374023 164.154053 17458.822266 END IONS BEGIN IONS TITLE=CCMSLIB00016349093 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-7-5(3-4-10)6(8)9/h5,7,10H,2-4H2,1H3,(H,8,9)/t5-/m0/s1 INCHIAUX=KIXINFFXZXWWQH-YFKPBYRVSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349093 SCANS=6066 58.066029 8824.368164 61.011471 3866.462646 61.324459 1552.611816 72.081451 18330.15625 73.011299 4203.310547 74.096977 2160.227783 75.02697 37837.054688 82.11364 1711.793823 84.076332 2422.202393 84.081367 49974.332031 86.086227 2697.29248 86.096977 485288.90625 91.021683 1754.969482 92.552612 2484.928223 100.112442 311711.0 102.055183 3191.064941 102.091759 7452.65625 105.069931 2156.447754 106.937134 1615.12915 118.068657 493961.8125 119.01519 2595.968994 130.086258 7019.039551 134.099319 4249.005371 146.063278 6423.074707 146.099396 6149.701172 159.1586 2015.660767 164.07373 180290.109375 164.089035 2594.373535 164.110123 147182.109375 164.142868 4398.383789 END IONS BEGIN IONS TITLE=CCMSLIB00016349094 PEPMASS=154.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-3-11(2)5-4-8-6-9-7-10-8/h6-7H,3-5H2,1-2H3,(H,9,10) INCHIAUX=RHVRVPAWQSVTPL-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349094 SCANS=6067 58.06596 11110507.0 65.192017 865756.0625 65.195503 815526.3125 68.050293 2600336.25 76.523033 1007388.5 86.777573 891408.9375 92.552429 4369976.5 97.076439 268392016.0 109.076286 174562672.0 117.24192 984001.4375 133.009644 1003516.6875 136.194611 1069457.75 152.118393 3539398.5 153.532455 1038100.5 154.133682 263962448.0 171.353027 1010993.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349095 PEPMASS=154.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-3-11(2)5-4-8-6-9-7-10-8/h6-7H,3-5H2,1-2H3,(H,9,10) INCHIAUX=RHVRVPAWQSVTPL-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349095 SCANS=6068 53.72287 65698.65625 56.201809 64903.535156 57.417431 70934.117188 58.06599 669900.875 68.05024 123292.054688 68.361313 93117.507812 70.050194 86521.335938 71.440689 65713.820312 77.870377 88805.25 78.485687 78924.53125 92.552849 141642.828125 95.289963 80555.273438 97.076469 18067606.0 104.604958 89498.34375 109.076309 12622569.0 137.489868 77456.328125 141.785538 79614.0 152.118134 386036.03125 154.133713 19667006.0 159.320221 80188.679688 173.294846 81771.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016349096 PEPMASS=154.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-3-11(2)5-4-8-6-9-7-10-8/h6-7H,3-5H2,1-2H3,(H,9,10) INCHIAUX=RHVRVPAWQSVTPL-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349096 SCANS=6069 54.817841 247467.09375 58.065971 2677768.0 62.763321 244180.234375 68.05011 590628.6875 88.133217 295378.34375 92.552467 562460.375 97.076424 70642408.0 97.377327 250164.28125 109.076263 48772868.0 126.683403 320144.5625 135.244812 304320.90625 152.117554 796397.875 154.133652 77515552.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349097 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-3-11-8(9(13)14)4-7-5-10-6-12(7)2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t8-/m0/s1 INCHIAUX=XORIPYZXICCIDX-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349097 SCANS=6070 54.03463 10168.196289 58.065979 43605.453125 59.324699 9538.489258 60.07349 10318.098633 71.484657 10959.851562 71.974037 11527.949219 75.682137 12261.420898 82.866989 10991.513672 83.060944 159793.875 92.552963 19128.884766 95.061089 28693.216797 96.062263 25545.480469 96.068626 818296.875 96.08139 15912.508789 97.076462 1154800.875 102.055351 30870.236328 106.654839 13820.331055 109.076286 2412592.0 110.071518 103190.773438 113.107841 21689.560547 116.430801 12499.514648 123.091026 15773.641602 124.08699 1184061.25 125.071053 58700.753906 125.094833 573560.1875 126.102669 529249.5 132.721878 12599.722656 140.070877 21066.5 141.065689 49328.414062 152.117844 19948.898438 153.065826 326920.21875 154.133713 3185382.0 156.166718 13548.112305 159.148911 38345.328125 180.112854 122770.351562 198.12352 3052444.75 198.160919 23082.292969 205.672256 12281.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016349098 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-3-11-8(9(13)14)4-7-5-10-6-12(7)2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t8-/m0/s1 INCHIAUX=XORIPYZXICCIDX-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349098 SCANS=6071 58.066059 26058.748047 58.746979 4512.210938 59.19318 4724.140625 59.80051 4428.171875 60.847618 4857.556641 67.88163 4756.036133 72.081459 9377.749023 81.04538 5720.012207 83.060966 81285.28125 92.547897 9473.120117 92.55397 20441.992188 95.061096 21987.796875 96.068649 552284.5625 96.081467 8581.338867 97.076469 757907.4375 100.112534 8386.40918 102.055527 24390.451172 109.076317 1531042.375 109.091827 9420.285156 110.071579 48052.835938 113.107933 13168.708984 124.087044 778065.4375 125.071022 43554.933594 125.094818 338412.34375 126.102631 357559.0 140.070007 9045.854492 141.065948 26619.171875 153.06572 212757.453125 153.07814 12208.848633 154.133728 2028005.5 154.159943 14761.326172 156.165878 6230.492676 159.149231 18973.611328 171.166046 6204.219727 176.501862 5658.762695 180.113022 92756.226562 198.123535 1863737.125 198.161469 25346.978516 END IONS BEGIN IONS TITLE=CCMSLIB00016349099 PEPMASS=220.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-3-11-8(9(13)14)4-7-5-10-6-12(7)2/h5-6,8,11H,3-4H2,1-2H3,(H,13,14)/t8-/m0/s1 INCHIAUX=XORIPYZXICCIDX-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349099 SCANS=6072 51.448631 2272.122559 57.716228 2091.307861 59.405319 2655.296631 74.657204 2733.534424 80.047653 9693.945312 92.550217 3980.123535 97.076683 6919.675781 119.058167 61505.398438 124.036957 442858.75 124.05571 3864.991699 125.044212 2660.027588 131.057693 5132.422852 148.964401 4901.680664 175.047318 38274.480469 181.130951 38492.011719 189.627594 2844.445068 220.10527 139695.359375 220.158783 11316.658203 220.206314 6532.434082 222.912903 3016.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016349100 PEPMASS=120.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCSC INCHI=InChI=1S/C5H13NS/c1-3-6-4-5-7-2/h6H,3-5H2,1-2H3 INCHIAUX=GEFMUUGSTDXPSY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349100 SCANS=6073 50.76646 58238.800781 58.73679 66892.664062 58.99572 83072.367188 60.003609 163009.890625 60.081532 321037.9375 61.011551 187234.21875 64.847282 72213.515625 66.135597 70668.46875 72.08149 108778.234375 75.018066 519240.6875 75.027 88276136.0 75.03598 550039.5 75.045891 104983.25 78.117683 72229.28125 79.211311 82409.476562 92.550522 136271.734375 99.473824 75383.039062 101.604637 92132.039062 120.084244 1499357.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349101 PEPMASS=120.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCSC INCHI=InChI=1S/C5H13NS/c1-3-6-4-5-7-2/h6H,3-5H2,1-2H3 INCHIAUX=GEFMUUGSTDXPSY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349101 SCANS=6074 50.537418 5225.876465 58.99572 23536.433594 60.00354 24811.712891 60.08152 57319.554688 61.011459 65014.1875 67.417374 5792.202148 68.49691 5813.550293 72.08152 24721.689453 75.005661 11206.25293 75.010323 17127.349609 75.026993 12577954.0 75.030357 153544.421875 75.035896 90916.195312 75.040993 18686.779297 75.046227 12678.450195 82.660583 6546.969727 92.54921 20429.166016 120.084267 284334.09375 137.538208 7381.415039 END IONS BEGIN IONS TITLE=CCMSLIB00016349102 PEPMASS=159.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCNC(C)=O INCHI=InChI=1S/C8H18N2O/c1-3-9-6-4-5-7-10-8(2)11/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=YFVBFNLCPYZFIS-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349102 SCANS=6075 55.055431 118349.726562 58.06609 238744.171875 58.28397 113388.25 60.045238 409431.78125 60.173641 108200.398438 62.629688 99115.820312 64.598778 120641.09375 72.041283 265465.46875 72.045097 4170379.5 72.077431 153074.640625 72.081497 5548066.5 72.08448 94213.8125 92.550247 182923.640625 100.112457 17431954.0 112.215393 130409.492188 114.075012 459323.375 114.091583 74298816.0 114.104156 438152.71875 114.108131 564369.3125 117.138512 281325.59375 142.122681 1962846.5 158.75856 159575.5625 159.12175 409893.75 159.149048 69948144.0 159.169891 433766.5 159.176315 521925.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349103 PEPMASS=159.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCNC(C)=O INCHI=InChI=1S/C8H18N2O/c1-3-9-6-4-5-7-10-8(2)11/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=YFVBFNLCPYZFIS-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349103 SCANS=6076 50.663288 151751.890625 50.71138 158465.5625 54.581692 165732.3125 55.055351 195102.53125 58.06612 199179.953125 60.04509 360549.0625 72.045097 4591880.5 72.049133 211608.15625 72.077377 182974.859375 72.081497 5566701.5 88.928711 150314.046875 92.550301 354558.375 100.076027 218756.5625 100.105766 456570.71875 100.112457 17872532.0 100.524529 174903.5 114.046043 171235.1875 114.07515 608540.6875 114.091553 82576464.0 117.138168 222964.046875 142.122437 1879960.5 142.508301 152813.671875 159.121918 622827.125 159.149017 72167648.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349104 PEPMASS=104.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCO INCHI=InChI=1S/C5H13NO/c1-2-6-4-3-5-7/h6-7H,2-5H2,1H3 INCHIAUX=FBXBSCUQZWUZDD-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349104 SCANS=6077 51.428391 30993.226562 58.06599 7599837.5 58.068199 124009.078125 58.069038 109536.976562 59.05003 407947.71875 67.599289 42964.851562 75.262619 46908.539062 75.755341 39077.238281 84.081543 80119.273438 84.434967 43699.71875 86.097 16930732.0 87.970078 41224.644531 92.550133 42594.667969 94.676132 43866.023438 102.091721 46063.722656 104.088654 93311.0 104.107338 33982232.0 104.121727 222945.296875 104.125603 72100.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016349105 PEPMASS=104.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCO INCHI=InChI=1S/C5H13NO/c1-2-6-4-3-5-7/h6-7H,2-5H2,1H3 INCHIAUX=FBXBSCUQZWUZDD-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349105 SCANS=6078 58.065971 44742316.0 59.049938 2582890.0 61.961102 234364.515625 86.086311 656959.9375 86.096977 98340480.0 86.107681 420153.09375 87.10508 239603.796875 92.551064 591704.8125 100.639702 257541.09375 104.092697 1438821.125 104.107323 196850384.0 112.22242 246772.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349106 PEPMASS=117.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCN INCHI=InChI=1S/C6H16N2/c1-2-8-6-4-3-5-7/h8H,2-7H2,1H3 INCHIAUX=ONCPEIKLFULSSA-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349106 SCANS=6079 58.065971 120856.851562 59.707439 10278.169922 72.07093 26029.148438 72.073273 65451.171875 72.08152 9804794.0 72.08828 38792.105469 72.089867 74721.039062 88.323387 12987.443359 91.341209 11559.103516 92.551903 21301.556641 100.112503 7273129.5 100.123573 27183.482422 100.126129 54055.71875 102.870193 13836.40332 117.138779 358863.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349107 PEPMASS=190.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC)C(=O)O INCHI=InChI=1S/C8H15NO2S/c1-3-5-12-6-7(8(10)11)9-4-2/h3,7,9H,1,4-6H2,2H3,(H,10,11)/t7-/m0/s1 INCHIAUX=RUHMEYZUQALRDF-ZETCQYMHSA-N PUBMED=Acetaldehyde_Amine_batch5_P5_D3.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349107 SCANS=6080 53.908131 1291.719238 56.05024 2636.408203 59.21225 1421.248291 66.09436 1639.477051 73.011368 168391.75 73.014969 2067.109375 73.112549 1605.392944 75.02681 4153.01123 75.054123 1566.767212 86.990227 2219.67627 89.042061 2768.440674 92.552818 2275.234863 95.300117 1863.921387 99.02668 2808.249268 102.037514 6571.590332 102.055344 46005.570312 104.347748 1829.769165 116.070862 9018.893555 118.068459 7359.636719 123.134506 1945.613525 128.070847 7871.884277 133.033966 4672.334473 144.084167 12601.894531 145.031693 323055.6875 147.047287 25512.099609 148.042313 6397.80957 190.050354 2665.344971 190.089767 71181.359375 193.206024 2158.937012 END IONS BEGIN IONS TITLE=CCMSLIB00016349108 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-12-16-13(15(19)20)10-9-11-14(17)18/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=JOIBSWDGKUYSMV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349108 SCANS=6081 55.019032 19167.259766 55.431099 9422.832031 56.05064 13403.362305 57.070599 72252.78125 59.942009 11846.78418 60.551971 22366.183594 70.065697 57626.378906 71.049652 16001.774414 71.082947 15221.9375 71.086327 160010.71875 72.052681 47546.632812 77.167137 11725.62793 84.081268 153147.421875 85.101646 117000.5625 86.776917 11387.327148 91.488853 10555.767578 92.5522 39038.675781 98.06044 1519891.25 99.044418 96218.96875 100.076286 14829.633789 102.055229 42655.050781 111.318253 10525.260742 112.075928 1203600.25 116.070686 370202.15625 127.038681 13055.268555 130.086227 105416.5625 144.06543 2158567.25 144.174393 151737.03125 145.049759 83895.210938 153.635056 10786.915039 156.174438 49925.203125 162.075867 139283.78125 170.190323 19047.574219 182.190094 781492.4375 182.206696 27218.457031 183.937958 11873.553711 196.205887 26440.984375 200.200562 33672.117188 210.184601 40164.507812 214.179947 48513.09375 224.200516 872326.125 226.178833 37884.660156 228.177078 11007.741211 228.195404 672823.9375 232.190857 20001.228516 242.159546 75968.96875 242.21109 10904180.0 242.251541 46809.820312 242.262604 74642.335938 246.205872 47894.628906 270.205872 2386494.0 270.26178 65519.671875 288.130707 47487.074219 288.149078 127560.804688 288.216522 18129752.0 288.268921 202561.828125 288.278137 53713.660156 288.30304 38710.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016349109 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-12-16-13(15(19)20)10-9-11-14(17)18/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=JOIBSWDGKUYSMV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349109 SCANS=6082 55.01899 37689.570312 57.07074 108165.625 58.538651 17353.365234 60.55191 41279.257812 69.046722 19634.753906 69.070259 28522.482422 70.065712 52981.191406 71.049713 41895.914062 71.086304 205616.4375 71.089981 25132.632812 72.053101 36840.492188 84.08139 239784.015625 85.101807 217093.625 92.550133 114744.523438 98.060478 2595883.25 99.044502 174566.015625 100.076134 30277.003906 112.075974 1650501.125 116.070862 506165.40625 122.995537 23026.066406 130.086365 170909.03125 144.065475 3341425.75 144.174606 209545.109375 145.049545 77700.359375 162.075912 246978.609375 182.190125 1150486.25 182.206726 45057.449219 196.205673 39526.277344 199.905762 21921.498047 224.200638 1296633.75 228.196533 31961.78125 242.160172 102221.796875 242.211151 15824442.0 242.251526 87751.960938 242.262238 102328.570312 242.277451 47363.367188 270.206024 3188292.0 288.092896 25858.605469 288.130554 52517.621094 288.149384 160694.046875 288.162994 81427.671875 288.216522 22961332.0 288.269684 161937.9375 288.282837 176813.421875 288.301636 57179.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016349110 PEPMASS=294.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C18H31NO2/c1-3-4-5-6-7-8-9-13-19-14-12-16-10-11-17(20)18(15-16)21-2/h10-11,15,19-20H,3-9,12-14H2,1-2H3 INCHIAUX=WRQWGUWDDBNJKN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349110 SCANS=6083 51.024029 46598.917969 65.039467 79273.90625 71.086304 75814.789062 72.843521 57370.78125 73.559273 100610.414062 79.055206 81891.382812 91.054688 2828190.0 92.547981 60414.207031 92.553169 188124.453125 95.049652 1526808.25 97.065292 54757.820312 115.328827 61095.167969 116.250633 66368.75 119.049294 6269950.5 119.061684 95772.234375 123.080353 467048.03125 136.051605 1043192.3125 137.059601 799208.1875 139.075027 202099.15625 144.174561 1297171.875 151.02858 100974.507812 151.042465 247944.953125 151.04982 651300.8125 151.05542 434281.125 151.075241 100490512.0 151.095505 592537.5 151.100555 746231.625 151.107834 253323.671875 156.174545 2404647.25 158.190643 72860.609375 170.189438 118399.164062 240.486404 70750.992188 294.172974 264884.65625 294.24234 44103040.0 294.295685 206878.03125 294.311676 292696.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349111 PEPMASS=294.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C18H31NO2/c1-3-4-5-6-7-8-9-13-19-14-12-16-10-11-17(20)18(15-16)21-2/h10-11,15,19-20H,3-9,12-14H2,1-2H3 INCHIAUX=WRQWGUWDDBNJKN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349111 SCANS=6084 56.427891 3115.197998 60.403999 2860.299561 64.131271 2893.90918 65.039146 3512.061768 71.067497 3330.785645 73.559219 4093.099365 87.406647 4280.648438 91.054657 100579.890625 91.712692 4644.441895 92.549042 5161.603027 92.554024 8486.347656 95.049583 54410.644531 119.049232 242436.234375 123.044487 9672.951172 123.080208 18640.667969 130.158707 7964.543457 136.051636 35206.078125 136.075256 5317.004883 137.059586 91805.804688 139.075043 6311.521484 140.783493 4226.756836 144.174728 49594.519531 147.04393 10657.765625 151.042618 12848.800781 151.049866 28803.25 151.055603 21616.136719 151.075211 4243281.0 151.100525 28887.119141 151.114639 5671.546875 156.174454 102946.726562 158.190002 25095.759766 165.054703 16810.445312 168.576965 3539.309082 170.189713 37849.429688 179.756561 4308.810059 248.200928 47794.582031 294.174927 10337.642578 294.183746 6936.611328 294.210114 72352.773438 294.242157 2147821.75 294.31189 14951.052734 295.909546 3903.964355 END IONS BEGIN IONS TITLE=CCMSLIB00016349112 PEPMASS=294.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C18H31NO2/c1-3-4-5-6-7-8-9-13-19-14-12-16-10-11-17(20)18(15-16)21-2/h10-11,15,19-20H,3-9,12-14H2,1-2H3 INCHIAUX=WRQWGUWDDBNJKN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349112 SCANS=6085 51.573521 2160.158691 57.47113 2740.620361 60.269329 2522.441162 65.039307 3201.322754 79.055138 5179.516602 80.129379 2432.449707 83.725616 2416.586914 88.283257 2351.138916 91.05471 144549.03125 92.553703 19476.308594 95.049583 85935.109375 107.048897 5119.770996 118.917397 2464.418945 119.049309 311113.375 123.08065 26297.859375 136.051743 42432.789062 137.059616 60308.058594 139.075378 8019.422852 144.174713 67259.851562 151.021881 4636.985352 151.028046 2942.518311 151.03537 5197.520996 151.042633 12734.345703 151.049957 31535.201172 151.055435 22907.115234 151.075272 5007194.0 151.095505 27855.412109 151.100693 36412.195312 151.108002 11676.657227 151.121918 5732.186035 151.135956 3338.156494 156.174576 113832.320312 170.190338 8460.239258 183.591614 3280.88623 294.242401 965195.0 294.312469 8368.895508 310.734283 2688.638672 END IONS BEGIN IONS TITLE=CCMSLIB00016349113 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-2-3-4-5-6-7-8-13-19-16-11-9-15(10-12-16)18(23)20-14-17(21)22/h9-12,19H,2-8,13-14H2,1H3,(H,20,23)(H,21,22) INCHIAUX=RFKJYHGAZXHZNQ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349113 SCANS=6086 56.636341 29700.75 57.07074 147159.171875 58.118389 29545.410156 59.355461 32237.029297 61.54504 201870.875 71.086327 284803.5625 82.90979 35191.3125 85.101646 185845.765625 92.050308 48219.019531 92.552261 61153.183594 94.065666 262770.65625 105.058823 143461.0625 106.065399 175506.984375 106.150543 40417.914062 107.76017 38134.375 112.614517 36811.050781 119.037613 76150.101562 120.044533 7940647.5 150.091995 67365.25 172.778748 41327.714844 195.076324 1435111.875 220.187042 38961.125 220.203583 190963.3125 232.2052 485329.21875 246.074539 46772.21875 246.085632 71736.742188 246.117264 254112.078125 246.132599 697922.5 246.143097 627560.625 246.184952 87251312.0 246.227188 381256.59375 246.238022 608178.3125 246.252747 177763.078125 246.268372 98489.59375 246.312119 53571.65625 303.209259 56386.835938 321.216858 7228817.5 321.247223 257335.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016349114 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H28N2O3/c1-2-3-4-5-6-7-8-13-19-16-11-9-15(10-12-16)18(23)20-14-17(21)22/h9-12,19H,2-8,13-14H2,1H3,(H,20,23)(H,21,22) INCHIAUX=RFKJYHGAZXHZNQ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349114 SCANS=6087 57.07045 7098.931641 61.544609 12592.264648 62.191139 2460.078125 71.08567 9796.25293 71.089203 2563.054688 73.553268 2551.828613 85.101219 7091.085938 92.049744 5129.467285 92.55127 11617.668945 94.065018 9519.711914 104.017776 2636.267822 105.058182 9682.895508 106.064812 11811.578125 120.044533 300836.6875 120.052673 5910.928711 120.057266 5570.848633 132.080917 4103.245605 150.09082 6716.036133 161.120941 3520.4104 195.076431 58145.886719 208.994583 4138.305664 220.204315 6617.164551 227.79364 3417.00293 232.205719 109449.710938 246.088013 6058.852539 246.102997 8159.759766 246.116806 16682.355469 246.132645 53288.289062 246.142975 46969.792969 246.184967 6816438.5 246.227142 30824.888672 246.237961 47525.574219 246.252762 16388.041016 246.267685 7678.775879 246.284286 3487.869141 246.295151 5562.781738 296.10849 3166.849121 321.183899 5167.986816 321.217316 241482.859375 321.253418 29444.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016349115 PEPMASS=347.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-8-11-21-19(20(24)25)12-15-14-22-18-10-9-16(23)13-17(15)18/h9-10,13-14,19,21-23H,2-8,11-12H2,1H3,(H,24,25)/t19-/m0/s1 INCHIAUX=PGGPEJQLWCBPDD-IBGZPJMESA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349115 SCANS=6088 51.015621 38365.316406 57.07069 29819.208984 59.566872 14568.624023 60.04528 108084.96875 71.086349 85511.15625 74.024338 29550.189453 77.03978 24639.210938 85.101624 73296.65625 85.106247 15367.460938 86.806587 16741.439453 88.039871 1463195.25 88.044456 24903.947266 88.047836 22900.382812 89.672234 15855.760742 92.54792 34518.851562 92.554199 54809.957031 103.054779 23705.4375 115.054176 23572.974609 117.145027 16173.958008 120.080704 71530.96875 130.065155 21091.251953 131.049194 26620.675781 132.080811 61201.542969 133.053024 37061.882812 133.064392 32723.390625 134.059967 471906.5 144.174515 256099.1875 146.06012 64831.195312 148.029526 24982.080078 148.050858 107599.828125 148.05603 61926.167969 148.075577 15426753.0 148.09993 120039.960938 156.649673 18513.210938 158.059998 201550.9375 159.068069 61281.753906 160.038986 70282.34375 160.075577 1369700.0 162.054779 6022349.5 162.08255 42137.769531 176.07077 29444.029297 186.054749 547052.0 200.164398 2726319.25 202.179504 28458.705078 204.025238 100473.367188 204.065399 17393014.0 204.105362 107350.328125 204.150497 22485.396484 301.227203 475806.84375 330.204559 84955.554688 347.232361 5354648.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349116 PEPMASS=347.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C20H30N2O3/c1-2-3-4-5-6-7-8-11-21-19(20(24)25)12-15-14-22-18-10-9-16(23)13-17(15)18/h9-10,13-14,19,21-23H,2-8,11-12H2,1H3,(H,24,25)/t19-/m0/s1 INCHIAUX=PGGPEJQLWCBPDD-IBGZPJMESA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349116 SCANS=6089 51.015549 10352.987305 51.236252 2687.805664 57.07069 9375.068359 58.79715 3308.466797 60.04525 41267.066406 69.070503 8505.294922 71.086288 35538.246094 74.024361 13524.500977 77.039589 4018.991943 83.703087 3048.371826 85.101868 33039.238281 85.304642 3536.407959 88.039841 554467.4375 89.415787 3061.685059 92.550781 10083.116211 103.054497 13413.945312 106.065071 6427.154785 115.054771 10065.623047 117.057297 6228.779785 120.080887 33571.566406 130.064896 9512.545898 131.049286 19781.234375 132.080734 32587.431641 133.052124 20283.095703 134.059952 216603.3125 137.499207 3315.24292 142.064804 4439.693359 144.174484 74900.960938 146.05986 16795.509766 148.050842 33162.8125 148.055786 19136.458984 148.075516 4961920.5 148.095062 35088.605469 148.099976 40440.136719 148.106857 11491.34082 148.121338 5632.032227 148.126617 3472.881836 151.075043 5992.126465 154.15892 10449.624023 158.059891 87466.765625 159.043945 7039.57373 159.067413 27681.402344 160.039673 29641.851562 160.075485 575407.75 162.018143 7404.555664 162.054733 2560973.25 162.082733 18984.539062 175.087006 6006.044922 176.070496 13270.500977 186.054718 235619.6875 186.079391 5680.663086 200.164307 793653.5625 201.122833 19643.486328 202.179565 11975.298828 204.065353 5099805.0 204.105347 33935.414062 231.133469 5456.034668 255.170731 18139.773438 290.308472 3692.121338 301.227325 151627.015625 330.197968 6663.840332 347.232025 946790.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349117 PEPMASS=258.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-10-13-16-14-11-8-9-12-15(17)18/h16H,2-14H2,1H3,(H,17,18) INCHIAUX=ZXDKVORDLVYPKN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349117 SCANS=6090 53.77597 102651.203125 55.055611 133276.546875 57.070621 684626.3125 63.79594 101951.65625 64.559387 718429.4375 68.42765 116571.445312 69.070648 3805065.25 71.086189 1281839.625 73.065483 975999.75 78.392517 123904.984375 79.054848 438204.71875 85.101837 999685.0 92.548561 265470.1875 92.554413 332009.9375 94.660477 115980.351562 96.081413 464388.40625 97.065224 1760566.75 97.688652 118925.6875 114.091591 17042936.0 115.075577 1535258.375 128.106979 478509.0625 132.101807 1307252.25 142.159195 883628.0625 144.174652 4918996.0 144.186066 228723.828125 206.785431 137562.078125 212.237396 458323.6875 222.221039 607707.625 240.18161 168312.609375 240.231873 22259132.0 258.137115 285919.3125 258.16983 662694.9375 258.185791 2000300.375 258.198151 1427190.375 258.242462 261860560.0 258.287964 1232786.875 258.299286 1747749.625 258.315735 629789.625 258.33136 278858.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016349118 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-10-13-16-14-11-8-9-12-15(17)18/h16H,2-14H2,1H3,(H,17,18) INCHIAUX=ZXDKVORDLVYPKN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349118 SCANS=6091 55.055481 3222.247314 57.070709 9707.626953 64.559227 8674.21582 64.562576 3323.601318 69.067307 3650.385986 69.070648 54691.363281 71.086281 20663.701172 73.065376 10514.788086 79.054764 7090.842285 81.750839 2709.299805 84.587051 3360.217529 85.101532 18605.191406 86.09697 3167.709229 90.226143 3016.987061 91.05471 61195.183594 92.552437 10719.639648 96.081093 5946.235352 97.06517 18498.876953 98.444939 2788.074463 114.083344 5611.260254 114.091583 201386.171875 114.097771 2652.252197 115.075493 22113.984375 119.049278 12509.207031 128.106537 5831.054199 132.101868 15505.651367 142.159317 6603.32666 144.174728 69593.523438 150.561295 3491.451904 151.075241 274890.375 155.014679 3073.68335 163.074646 5992.925781 172.646667 3382.032715 181.101257 16762.662109 184.984512 3313.797363 188.146057 7234.040039 194.490585 3107.666992 199.223541 3132.674805 209.094666 14603.974609 212.237015 13122.203125 222.22084 11935.902344 224.778214 2974.792236 240.231873 277933.3125 241.122681 26267.416016 258.150757 92758.351562 258.186462 36388.953125 258.195801 26366.841797 258.242432 3749505.25 258.287628 21887.435547 258.299042 28637.871094 258.31488 8154.92041 258.330536 5061.746582 END IONS BEGIN IONS TITLE=CCMSLIB00016349119 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-3-4-5-6-7-8-10-13-18-14-11-9-12-16(17(21)22)19-15(2)20/h16,18H,3-14H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=SSYRKGMPRBYJAS-INIZCTEOSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349119 SCANS=6092 50.600811 105849.28125 54.527969 128105.710938 60.0452 396090.625 69.070618 163111.3125 69.889313 131934.078125 71.086281 216686.125 78.229797 145169.265625 78.814171 449287.15625 81.628807 146348.671875 84.081352 25434858.0 85.065292 838747.0 85.361122 162591.328125 86.096916 1115390.125 92.549393 290857.625 92.554863 302568.5625 98.096893 624234.625 102.09169 435043.90625 102.741791 130722.0 112.075592 316879.625 126.091316 4475076.5 128.106888 919080.4375 129.102112 1128334.125 130.086212 17234222.0 134.987 145215.234375 144.174438 2609367.0 148.784744 145569.71875 154.086182 502783.59375 156.175018 328139.625 159.472168 152054.5 172.096558 2792351.0 189.123383 261284.9375 196.20578 1586736.5 197.042953 180162.046875 210.179825 231158.515625 210.221329 35668160.0 212.236893 2388760.75 223.988754 155160.625 227.247864 833242.1875 228.231903 5349527.5 237.232986 684835.3125 238.216248 1201021.25 255.242538 19116988.0 256.227478 546739.1875 271.273682 1701870.75 273.253113 16385238.0 279.24231 1418034.125 297.254547 856217.0 315.164978 532575.125 315.187714 1597039.125 315.202606 1337923.625 315.263702 235445264.0 315.324585 1335952.375 315.34021 1814793.625 315.361267 574853.5 315.382904 249990.140625 315.404144 229288.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349120 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-3-4-5-6-7-8-10-13-18-14-11-9-12-16(17(21)22)19-15(2)20/h16,18H,3-14H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=SSYRKGMPRBYJAS-INIZCTEOSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349120 SCANS=6093 52.347301 225740.140625 54.191841 208286.515625 60.04517 577928.5625 67.39463 258604.234375 67.906593 247071.828125 69.070518 252306.34375 70.525002 229627.1875 71.086151 471271.96875 73.277992 242141.546875 78.814407 585386.875 81.586411 232905.03125 83.737999 222695.828125 84.081383 37045628.0 85.065376 1294118.875 85.101982 308598.65625 86.097008 1742513.75 92.553787 582025.8125 94.948502 216052.734375 95.293213 235618.921875 98.096863 599624.6875 102.091904 782636.875 112.075882 304008.78125 113.060364 227623.59375 126.091423 6607067.0 128.107025 1251648.375 129.102417 1984850.125 130.071899 445636.28125 130.086243 23600628.0 144.174606 4228078.0 151.227631 260584.09375 153.102585 338139.90625 154.085876 1026358.5625 156.174774 589109.4375 172.096451 3965667.25 189.123749 534694.625 196.205902 1855402.25 210.221405 50158064.0 212.236771 3796012.75 227.248749 876717.0625 228.231964 7874801.5 237.23259 605890.8125 238.215698 1459049.125 255.242676 27168448.0 256.22702 932590.0 271.274048 1773360.625 273.253235 24654036.0 273.296326 368226.84375 279.242249 1769204.75 297.25293 1103914.375 315.165833 660864.875 315.187164 2103151.0 315.202606 1447781.875 315.263794 292875872.0 315.32428 1919866.375 315.34024 2238280.75 315.383179 436636.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349121 PEPMASS=337.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-3-4-5-6-7-8-10-13-18-14-11-9-12-16(17(21)22)19-15(2)20/h16,18H,3-14H2,1-2H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=SSYRKGMPRBYJAS-INIZCTEOSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349121 SCANS=6094 57.159019 2273.103271 60.408421 2134.962891 61.997761 2193.293701 71.817223 2069.082031 90.194794 1937.551025 92.550987 3442.069824 99.065109 2336.687744 137.552643 2287.505371 150.127182 3422.866211 151.13089 3564.193848 182.091736 3652.473145 187.14357 3889.220703 194.07901 32461.478516 249.229355 5559.706055 255.241928 3079.026611 262.179626 5927.492676 274.280701 2272.277588 277.224609 139009.0625 278.172302 26998.859375 296.182617 8830.717773 319.236267 6436.233398 337.245514 667488.1875 337.327179 4209.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016349122 PEPMASS=262.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C18H31N/c1-3-4-5-6-7-8-12-15-19-17(2)16-18-13-10-9-11-14-18/h9-11,13-14,17,19H,3-8,12,15-16H2,1-2H3 INCHIAUX=YGWMAVXTRKBDHE-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349122 SCANS=6095 57.070728 80816.046875 65.039337 76939.867188 65.562134 77189.703125 68.431343 35191.652344 69.622871 33530.144531 71.086273 200900.96875 72.776688 37078.75 85.101753 194351.484375 91.054733 16195627.0 91.076492 48469.519531 92.549156 134749.765625 92.555267 82051.453125 105.070129 128259.03125 119.085663 9531567.0 142.159073 68160.6875 144.174561 3844281.25 144.19136 57555.003906 170.189972 460796.34375 175.847916 41069.597656 262.194 284028.65625 262.207947 104529.226562 262.252502 37409688.0 262.309845 271286.0625 262.34259 56963.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016349123 PEPMASS=367.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C19H34N4O3/c1-3-4-5-6-7-8-9-11-20-12-10-18(24)22-17(19(25)26)13-16-14-21-15-23(16)2/h14-15,17,20H,3-13H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1 INCHIAUX=QWPONDGWWBBITQ-KRWDZBQOSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349123 SCANS=6096 53.024948 23096.732422 53.02721 11559.013672 83.060966 31633.630859 91.815811 17741.488281 92.55201 32058.509766 95.061089 41109.113281 96.068604 178039.828125 97.076477 52587.652344 109.076317 2377022.25 110.071533 355066.59375 112.039711 16503.662109 121.040176 13749.12793 123.091522 14125.095703 124.08709 384550.84375 125.070824 31996.572266 126.0933 26235.232422 126.102623 474025.53125 135.784546 13636.777344 136.096649 12288.880859 138.941238 12526.836914 140.526627 12017.695312 150.102493 263457.65625 151.086456 36718.984375 152.069412 17124.427734 152.081833 570373.8125 153.065704 830558.0 156.174591 1113581.875 161.82605 13525.333984 164.082031 109699.625 166.097549 222983.5625 168.112991 1851821.75 170.09227 2954004.5 170.19014 142832.65625 178.097336 26888.589844 180.076874 233365.65625 180.113007 377487.6875 180.129517 16492.638672 184.206055 55103.566406 192.076172 43363.144531 194.077805 17132.068359 194.092239 781795.25 194.110046 32888.945312 196.108353 13471.830078 201.778214 14928.615234 206.092773 75347.109375 212.102768 8818146.0 212.144913 49391.972656 214.088303 14702.291016 215.211716 67706.828125 216.195282 154074.171875 224.102707 3117588.0 230.210632 22241.314453 241.226425 18033.472656 252.560532 15963.469727 305.269745 54055.796875 323.279999 106980.804688 367.094208 16499.835938 367.172668 75599.96875 367.192474 41221.335938 367.269958 11940922.0 367.304413 234657.90625 367.343964 79544.476562 367.365143 90996.734375 367.420685 20524.453125 367.472717 18276.666016 387.618439 15825.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016349124 PEPMASS=367.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C19H34N4O3/c1-3-4-5-6-7-8-9-11-20-12-10-18(24)22-17(19(25)26)13-16-14-21-15-23(16)2/h14-15,17,20H,3-13H2,1-2H3,(H,22,24)(H,25,26)/t17-/m0/s1 INCHIAUX=QWPONDGWWBBITQ-KRWDZBQOSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349124 SCANS=6097 54.505348 152553.015625 58.351749 192583.890625 83.060997 452874.03125 91.815628 246903.71875 92.551559 257260.078125 95.061996 294499.65625 96.068481 1952677.25 97.076431 482170.6875 109.076286 28193256.0 112.040176 256093.03125 124.086983 3229397.75 125.070847 287568.4375 126.10257 4983532.0 131.36264 204484.5 135.055115 234810.53125 150.102432 2889307.0 151.086121 310218.4375 152.082428 428786.96875 153.055481 177948.53125 153.065674 9589462.0 156.164444 132179.15625 156.174515 12282222.0 163.17804 184475.96875 166.097153 2452934.5 168.101593 241693.9375 168.112915 22060082.0 170.080551 350788.75 170.092163 27212058.0 170.190201 1521869.625 180.077881 200905.296875 180.11293 5296422.0 180.394958 229908.15625 184.206512 475464.96875 194.078323 140644.015625 194.092285 8569816.0 194.110138 340053.03125 206.092575 582015.75 212.061462 564054.25 212.08638 1316473.625 212.102661 95632208.0 215.211792 831917.5625 216.195236 1904986.875 224.102646 32455934.0 305.269226 531499.75 323.279724 1374750.625 367.174713 926828.625 367.269775 128928664.0 367.342834 593013.25 367.366272 934148.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349125 PEPMASS=421.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C23H36N2O5/c1-3-4-5-6-7-8-12-15-24-19(17-21(26)27)22(28)25-20(23(29)30-2)16-18-13-10-9-11-14-18/h9-11,13-14,19-20,24H,3-8,12,15-17H2,1-2H3,(H,25,28)(H,26,27) INCHIAUX=HOQDDFFOCLBQGN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349125 SCANS=6098 53.47496 170389.15625 57.07074 698530.25 71.086273 2605185.75 75.989357 201806.59375 76.052193 214259.078125 84.045059 1705226.75 85.097427 216332.46875 85.101753 2444469.25 88.039833 2217522.5 91.054688 1026822.0625 92.550217 363716.78125 94.835411 212739.15625 102.055344 7776004.0 102.062111 142187.1875 110.618431 204870.890625 120.072403 498607.0625 120.080917 10903167.0 121.064873 372028.65625 124.482132 226242.15625 127.147942 861119.8125 131.048355 356909.53125 144.174759 677910.125 148.075485 470604.1875 154.159058 1750397.0 163.075195 780376.75 170.190186 6135693.0 172.169174 403810.84375 175.086304 619045.0 178.085892 519016.28125 180.1017 21538482.0 180.117966 534744.5 182.154266 477003.40625 189.102631 350101.78125 192.101181 522398.96875 196.169418 2706243.0 200.069717 1212083.375 214.136932 911038.5625 214.146683 672757.4375 214.17984 143668016.0 214.222885 813119.5 214.234116 338769.78125 218.081512 253465.375 249.122513 1137291.25 260.090881 534229.9375 273.204041 193070.546875 273.232391 1791252.125 301.226807 19792502.0 315.241699 517393.5 343.239227 322584.0625 361.247864 31986018.0 375.262878 453914.6875 403.258026 1725158.75 404.395752 222169.140625 421.269012 49433940.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349126 PEPMASS=421.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C23H36N2O5/c1-3-4-5-6-7-8-12-15-24-19(17-21(26)27)22(28)25-20(23(29)30-2)16-18-13-10-9-11-14-18/h9-11,13-14,19-20,24H,3-8,12,15-17H2,1-2H3,(H,25,28)(H,26,27) INCHIAUX=HOQDDFFOCLBQGN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349126 SCANS=6099 53.544121 458012.21875 56.050579 173809.28125 57.070629 1386501.125 58.797031 152695.28125 59.348141 171804.21875 65.573486 146851.75 71.082672 321019.5625 71.086258 5217097.0 84.040512 249046.3125 84.044991 2765156.75 85.101692 5038840.0 88.039833 4656404.5 91.054741 2581862.0 92.551727 805987.6875 102.048424 407479.25 102.055313 14512091.0 102.060669 201572.828125 102.062363 217165.71875 120.080887 21262724.0 121.064636 965641.8125 121.195557 193101.25 127.14798 1462229.625 130.065125 503575.09375 131.048889 765726.25 132.080566 336561.6875 144.174637 926284.3125 148.075867 334734.90625 151.73912 219853.96875 154.158798 3914292.75 163.075226 2292487.5 170.175262 241871.046875 170.190033 10131210.0 172.169022 614164.4375 175.085861 676137.25 178.085648 613024.8125 180.101669 34468856.0 182.153976 1318347.5 189.101776 1065878.375 190.085846 483519.28125 191.271439 217851.390625 192.101654 1350200.625 196.169601 4540947.0 200.069824 1078002.75 214.137192 1349289.25 214.146744 1269971.125 214.17981 235134224.0 214.222855 1398896.875 217.097107 333579.53125 218.081573 312257.5625 228.06601 265435.96875 249.122131 1588676.625 260.091492 834513.875 273.231628 3231254.0 278.101746 234788.953125 301.199615 676132.25 301.226807 33685468.0 315.242706 921146.0625 318.625519 238158.296875 329.219543 233934.90625 333.253906 229019.078125 343.236481 540946.9375 361.247772 45569048.0 370.738312 232641.15625 375.262207 578959.375 403.260406 2223412.5 421.268921 63799932.0 421.385529 525085.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349127 PEPMASS=421.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C23H36N2O5/c1-3-4-5-6-7-8-12-15-24-19(17-21(26)27)22(28)25-20(23(29)30-2)16-18-13-10-9-11-14-18/h9-11,13-14,19-20,24H,3-8,12,15-17H2,1-2H3,(H,25,28)(H,26,27) INCHIAUX=HOQDDFFOCLBQGN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:4637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349127 SCANS=6100 55.160839 1794.383057 59.429321 2048.896729 60.079048 2108.031738 65.081749 1996.258545 71.086067 2882.63916 75.348633 2074.456055 76.613358 2197.864746 88.039879 2676.990234 92.551781 7923.794922 97.41188 2158.481445 102.055283 6918.023926 117.070183 7871.345215 120.081047 15755.487305 121.514 2241.787354 151.074844 16955.136719 152.078659 7040.751953 154.158844 3552.794189 170.189957 9540.280273 180.101685 27769.404297 196.17038 2806.439453 208.528656 2527.720703 213.085358 2494.010986 214.17984 210071.078125 214.210403 3348.501221 226.090469 2781.616211 271.319122 2437.968994 301.227051 29800.195312 336.102264 3694.289062 361.246857 32899.164062 421.273285 12338.507812 421.387604 31479.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016349128 PEPMASS=353.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H32N4O3/c1-2-3-4-5-6-7-8-10-19-11-9-17(23)22-16(18(24)25)12-15-13-20-14-21-15/h13-14,16,19H,2-12H2,1H3,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=HNXGLPUHKOQWNZ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349128 SCANS=6101 62.893719 240808.484375 77.228813 234349.390625 80.369186 236660.953125 81.045303 274861.28125 82.053589 725599.375 83.061172 566235.3125 89.921127 219187.96875 92.549294 1011338.875 92.555603 381695.78125 93.04528 901748.0 95.060799 2311155.75 95.404617 207919.65625 97.26413 236327.75 97.786987 209989.703125 110.05587 699944.9375 110.071541 107701000.0 110.087196 905617.5 112.087029 521523.53125 113.869766 239898.46875 121.616867 221882.40625 134.070953 916039.25 136.0867 434391.0625 138.065994 1723417.0 144.17453 1008257.375 146.071411 396502.46875 152.081696 67484176.0 156.076645 81864472.0 156.174515 26642630.0 164.08168 11647580.0 180.076523 27801274.0 182.092255 628062.375 192.076904 2705329.25 198.087112 86497312.0 210.087067 37086220.0 216.195572 59996484.0 223.886368 217537.265625 307.248413 677178.6875 353.254059 82386344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349129 PEPMASS=375.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H32N4O3/c1-2-3-4-5-6-7-8-10-19-11-9-17(23)22-16(18(24)25)12-15-13-20-14-21-15/h13-14,16,19H,2-12H2,1H3,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=HNXGLPUHKOQWNZ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349129 SCANS=6102 50.614761 2609.616943 51.06443 2032.003418 83.010979 5528.365723 92.55246 3846.806396 95.010803 4886.251953 96.068947 8493.378906 110.071983 7509.6875 116.918739 2343.610352 132.052917 21425.767578 133.037369 20232.052734 134.068542 3195.812988 145.133102 12083.081055 160.034134 4109.341797 160.048019 168472.546875 173.945328 2627.449707 175.366562 2854.294922 178.058456 494486.4375 202.058319 4348.770996 210.010681 2967.419678 220.048187 5210.548828 220.068878 86261.765625 220.165466 6543.209961 231.170395 3456.258301 232.068817 241140.53125 232.088074 3377.761719 232.102463 3699.069092 238.177322 299158.09375 238.19725 4821.713379 313.233185 10799.114258 316.581146 2592.259033 329.229492 6068.109375 331.244751 3799.909424 375.234253 806224.0625 375.317352 6018.989746 375.33194 9091.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016349130 PEPMASS=302.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C15H31N3O3/c1-2-3-4-5-6-7-8-11-17-13(14(19)20)10-9-12-18-15(16)21/h13,17H,2-12H2,1H3,(H,19,20)(H3,16,18,21)/t13-/m0/s1 INCHIAUX=DKULXECDDNCXTI-ZDUSSCGKSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349130 SCANS=6103 50.18816 17521.193359 57.068481 38114.242188 57.071259 65346.226562 59.801979 19440.425781 66.648499 17448.761719 70.06588 3021624.5 71.086319 163270.171875 71.303238 41237.4375 84.08149 52136.367188 85.101791 150164.65625 86.060516 20402.080078 92.548729 20845.326172 92.553482 44294.363281 98.060539 190355.234375 103.682518 21532.503906 112.075974 32703.144531 113.071198 3136434.0 114.055099 409236.8125 115.086693 187309.328125 116.070877 554381.3125 127.086487 250018.171875 141.066055 41907.34375 142.050125 25263.724609 142.159164 27231.373047 144.162338 23179.404297 144.165878 29489.712891 144.174576 2172947.0 154.159073 24716.044922 159.07634 801711.5625 182.190231 53816.546875 185.29213 21246.501953 191.535812 22814.287109 196.205856 2130577.5 223.216873 72218.484375 224.201416 28005.273438 239.161316 80465.226562 239.211441 9154559.0 241.227081 3107634.0 242.21106 4282920.5 256.224945 223567.5 259.208893 34055.402344 259.216888 29161.947266 259.237579 1516128.125 267.473511 27522.816406 270.207001 31475.792969 285.115143 27672.863281 285.151154 180128.15625 285.216858 25312334.0 285.268005 93950.429688 285.282959 155324.328125 302.243378 9654715.0 302.335693 32486.935547 END IONS BEGIN IONS TITLE=CCMSLIB00016349131 PEPMASS=302.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C15H31N3O3/c1-2-3-4-5-6-7-8-11-17-13(14(19)20)10-9-12-18-15(16)21/h13,17H,2-12H2,1H3,(H,19,20)(H3,16,18,21)/t13-/m0/s1 INCHIAUX=DKULXECDDNCXTI-ZDUSSCGKSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349131 SCANS=6104 70.065857 10707039.0 71.086151 775984.875 71.303352 216301.515625 81.242867 194488.8125 85.101753 500510.03125 92.552856 792587.9375 98.060593 400639.875 102.742706 200559.265625 113.062981 244698.578125 113.071213 10534087.0 114.055183 1556674.0 115.086693 1194686.0 116.0709 2181022.0 125.569603 224895.546875 127.086449 938038.1875 128.813171 243894.21875 131.903229 195633.015625 136.190475 210087.453125 144.174561 11652655.0 144.186218 389393.65625 159.07637 4602586.0 196.187592 356258.09375 196.205856 7044372.5 223.216629 332110.6875 239.211426 30989036.0 241.227036 10561754.0 242.185822 498869.21875 242.211014 13476268.0 256.237091 458812.75 259.237793 4679676.5 285.152374 454568.9375 285.216858 86639168.0 302.243347 32367572.0 305.96405 269943.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016349132 PEPMASS=324.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C15H31N3O3/c1-2-3-4-5-6-7-8-11-17-13(14(19)20)10-9-12-18-15(16)21/h13,17H,2-12H2,1H3,(H,19,20)(H3,16,18,21)/t13-/m0/s1 INCHIAUX=DKULXECDDNCXTI-ZDUSSCGKSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349132 SCANS=6105 58.06575 5818.013672 67.461456 1832.637573 67.772438 2175.942871 73.998703 1885.074951 75.883629 1850.147461 78.740997 1907.642212 92.551003 3283.297119 126.925507 2692.326172 138.052414 53810.464844 148.07547 4771.460449 151.076065 2490.769287 152.069473 3442.954834 153.063293 91620.070312 153.076065 3029.621582 154.875778 2355.637207 167.03392 7407.302734 170.081329 5479.701172 170.190018 22451.814453 171.924774 2090.035156 180.065735 6249.650391 181.058319 19037.257812 181.07254 4393.867676 194.081772 3365.213623 197.068665 3131.02124 198.076126 2925.728027 231.890869 2238.800537 235.212906 2542.699463 263.208405 8407.519531 264.192413 4477.646973 278.218994 7473.598145 279.204681 3637.337891 281.219849 33362.917969 296.222137 7413.700195 306.208862 24311.773438 307.198578 50139.175781 324.224518 393203.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349133 PEPMASS=310.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C18H31NO3/c1-3-4-5-6-7-8-9-12-19(2)14-18(22)15-10-11-16(20)17(21)13-15/h10-11,13,18,20-22H,3-9,12,14H2,1-2H3 INCHIAUX=MZMRXJWQMSNSRU-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349133 SCANS=6106 50.613419 41256.953125 55.54274 44170.632812 57.070839 121655.234375 58.065849 44774.195312 65.403221 43152.554688 71.086288 239445.0625 72.063667 43085.664062 73.054893 245053.484375 85.101601 221447.296875 91.054863 94795.40625 92.553688 63763.355469 107.049316 300831.46875 119.049156 198669.40625 120.080978 113916.609375 122.352623 51408.457031 123.04464 181853.984375 123.427727 53236.882812 131.892349 53209.324219 135.0439 604681.8125 137.059555 6118571.5 145.177536 83863.117188 148.075684 246268.328125 149.060028 110285.242188 151.062576 215102.375 151.075104 1626902.875 151.087555 83554.296875 154.159058 97373.726562 156.174606 460977.5625 158.190292 149160.46875 163.074554 113760.054688 165.078125 590926.25 166.058273 128387.726562 166.061691 82596.1875 166.086075 10071810.0 167.059174 89631.71875 168.174194 366683.6875 170.190262 172659.21875 180.101654 7480139.5 183.076614 62947.671875 212.101959 68107.101562 253.710785 125057.960938 254.211761 90885.617188 262.216431 153022.015625 263.218658 79721.609375 264.222992 719806.0 292.099945 119329.851562 292.138336 336879.78125 292.158295 730616.5625 292.173859 712431.625 292.226501 112994000.0 292.281006 487192.84375 292.295197 668226.5625 292.370575 99289.539062 309.773071 100120.695312 310.163177 90287.015625 310.236877 15309451.0 310.781616 56369.371094 321.077667 67099.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349134 PEPMASS=310.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C18H31NO3/c1-3-4-5-6-7-8-9-12-19(2)14-18(22)15-10-11-16(20)17(21)13-15/h10-11,13,18,20-22H,3-9,12,14H2,1-2H3 INCHIAUX=MZMRXJWQMSNSRU-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349134 SCANS=6107 57.07077 168986.4375 58.065971 47920.679688 59.870121 30129.341797 70.429932 32924.96875 71.086151 261943.5 73.055077 217343.890625 77.558113 38686.625 85.101601 207118.515625 91.054779 61161.199219 92.5522 290207.0 107.049362 222624.5 109.028328 39230.824219 119.049187 85288.59375 120.080887 176543.640625 123.036636 45820.183594 123.0448 116285.890625 125.06012 41894.132812 135.043991 602145.625 137.059601 5777248.0 146.264343 35647.464844 148.075607 219679.109375 149.060196 118669.75 151.062836 257825.8125 151.075363 630082.875 154.158905 70850.929688 156.174881 311086.90625 158.190414 129809.492188 163.075394 112279.515625 165.078308 570735.25 166.057175 64184.394531 166.086136 9697771.0 168.174805 361865.15625 170.190155 117994.820312 180.101715 7086614.0 188.394699 38275.644531 267.342468 40312.695312 277.202148 67436.585938 289.984772 47882.265625 292.138397 247688.53125 292.157776 628665.5625 292.173615 467677.625 292.226624 97450232.0 292.280518 522114.375 292.294708 613323.4375 292.315125 218792.59375 292.334167 149250.375 310.237122 12789108.0 331.124878 41202.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016349135 PEPMASS=289.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-2-3-4-5-6-7-8-11-17-14(15(19)20)10-9-13(18)12-16/h13-14,17-18H,2-12,16H2,1H3,(H,19,20)/t13?,14-/m0/s1 INCHIAUX=PIRXFIVDASUBCY-KZUDCZAMSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349135 SCANS=6108 50.126289 62379.664062 51.61628 68034.609375 55.055019 456307.375 56.0504 696019.5625 57.07098 78245.148438 70.191612 76344.882812 71.086243 315911.03125 72.310783 125883.117188 74.0242 413179.28125 77.249527 61689.269531 78.923592 78648.960938 82.065727 6818891.0 82.072884 101915.460938 83.049713 129524.476562 84.08136 2473413.0 85.101547 155684.984375 86.096962 179004.6875 88.039833 384938.65625 88.879623 68542.78125 91.659492 79247.5 92.547943 174524.3125 92.554428 350172.71875 96.018188 75113.539062 98.096939 146274.328125 100.076103 8460837.0 101.059921 185314.625 106.50135 70000.328125 110.059921 94623.414062 114.092003 113670.617188 128.051056 137782.21875 128.070633 23660686.0 128.106949 193834.40625 142.085999 460439.40625 144.174591 5112699.0 145.133469 1415579.5 146.069183 126663.257812 146.081039 4520147.0 146.093109 109959.421875 156.174362 360766.625 170.190414 89602.4375 182.190094 1331600.75 196.2061 281054.3125 200.164124 738671.0 208.205704 617530.625 210.164856 78752.507812 210.22142 1302469.25 224.201019 156401.5 225.210907 61919.167969 225.232101 1688920.875 225.254211 109749.648438 226.216156 4554345.0 228.232529 154044.859375 236.200378 131992.984375 243.216751 151478.6875 243.242767 678807.5625 244.226822 1228384.75 253.22702 459387.875 254.21106 10022068.0 271.214539 185193.953125 271.237518 8160673.5 272.191895 98599.773438 272.221588 3981129.5 289.181641 399118.4375 289.248108 57746964.0 289.299805 191059.84375 289.315552 432196.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349136 PEPMASS=311.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-2-3-4-5-6-7-8-11-17-14(15(19)20)10-9-13(18)12-16/h13-14,17-18H,2-12,16H2,1H3,(H,19,20)/t13?,14-/m0/s1 INCHIAUX=PIRXFIVDASUBCY-KZUDCZAMSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349136 SCANS=6109 59.54924 4220.209961 77.806358 7308.495117 80.362137 4588.660645 91.05497 10225.169922 92.55397 5399.336426 137.059662 16687.589844 138.062714 9749.853516 140.068497 4524.358887 146.060287 9002.790039 148.075928 22097.828125 150.052505 203449.1875 160.075882 5470.759277 162.054581 22135.978516 166.07193 9525.125 166.085876 22320.371094 167.089798 21009.751953 168.049332 7818.944824 168.062988 115295.8125 170.190109 1295761.125 180.102051 16433.302734 181.104752 18581.896484 204.065491 56253.839844 215.657639 5051.895996 224.133148 5245.641113 234.091644 13326.665039 235.242889 5151.133301 247.213928 11820.133789 265.224243 48800.722656 267.239716 13590.116211 268.166718 212382.984375 268.196106 9023.887695 270.314392 7749.570312 275.209595 31065.025391 276.19278 58127.171875 293.219666 1600611.25 294.111084 12821.234375 294.203125 50493.832031 311.134735 10242.705078 311.151978 10330.013672 311.230103 3061299.5 311.257843 42170.742188 311.286774 17792.671875 311.304962 25543.203125 334.244873 8856.424805 END IONS BEGIN IONS TITLE=CCMSLIB00016349137 PEPMASS=289.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-2-3-4-5-6-7-8-11-17-12-13(18)9-10-14(16)15(19)20/h13-14,17-18H,2-12,16H2,1H3,(H,19,20)/t13?,14-/m0/s1 INCHIAUX=SVPNECJLDQMSHC-KZUDCZAMSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349137 SCANS=6110 50.126289 62379.664062 51.61628 68034.609375 55.055019 456307.375 56.0504 696019.5625 57.07098 78245.148438 70.191612 76344.882812 71.086243 315911.03125 72.310783 125883.117188 74.0242 413179.28125 77.249527 61689.269531 78.923592 78648.960938 82.065727 6818891.0 82.072884 101915.460938 83.049713 129524.476562 84.08136 2473413.0 85.101547 155684.984375 86.096962 179004.6875 88.039833 384938.65625 88.879623 68542.78125 91.659492 79247.5 92.547943 174524.3125 92.554428 350172.71875 96.018188 75113.539062 98.096939 146274.328125 100.076103 8460837.0 101.059921 185314.625 106.50135 70000.328125 110.059921 94623.414062 114.092003 113670.617188 128.051056 137782.21875 128.070633 23660686.0 128.106949 193834.40625 142.085999 460439.40625 144.174591 5112699.0 145.133469 1415579.5 146.069183 126663.257812 146.081039 4520147.0 146.093109 109959.421875 156.174362 360766.625 170.190414 89602.4375 182.190094 1331600.75 196.2061 281054.3125 200.164124 738671.0 208.205704 617530.625 210.164856 78752.507812 210.22142 1302469.25 224.201019 156401.5 225.210907 61919.167969 225.232101 1688920.875 225.254211 109749.648438 226.216156 4554345.0 228.232529 154044.859375 236.200378 131992.984375 243.216751 151478.6875 243.242767 678807.5625 244.226822 1228384.75 253.22702 459387.875 254.21106 10022068.0 271.214539 185193.953125 271.237518 8160673.5 272.191895 98599.773438 272.221588 3981129.5 289.181641 399118.4375 289.248108 57746964.0 289.299805 191059.84375 289.315552 432196.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349138 PEPMASS=311.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N2O3/c1-2-3-4-5-6-7-8-11-17-12-13(18)9-10-14(16)15(19)20/h13-14,17-18H,2-12,16H2,1H3,(H,19,20)/t13?,14-/m0/s1 INCHIAUX=SVPNECJLDQMSHC-KZUDCZAMSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349138 SCANS=6111 59.54924 4220.209961 77.806358 7308.495117 80.362137 4588.660645 91.05497 10225.169922 92.55397 5399.336426 137.059662 16687.589844 138.062714 9749.853516 140.068497 4524.358887 146.060287 9002.790039 148.075928 22097.828125 150.052505 203449.1875 160.075882 5470.759277 162.054581 22135.978516 166.07193 9525.125 166.085876 22320.371094 167.089798 21009.751953 168.049332 7818.944824 168.062988 115295.8125 170.190109 1295761.125 180.102051 16433.302734 181.104752 18581.896484 204.065491 56253.839844 215.657639 5051.895996 224.133148 5245.641113 234.091644 13326.665039 235.242889 5151.133301 247.213928 11820.133789 265.224243 48800.722656 267.239716 13590.116211 268.166718 212382.984375 268.196106 9023.887695 270.314392 7749.570312 275.209595 31065.025391 276.19278 58127.171875 293.219666 1600611.25 294.111084 12821.234375 294.203125 50493.832031 311.134735 10242.705078 311.151978 10330.013672 311.230103 3061299.5 311.257843 42170.742188 311.286774 17792.671875 311.304962 25543.203125 334.244873 8856.424805 END IONS BEGIN IONS TITLE=CCMSLIB00016349139 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-3-4-5-6-7-8-10-13-17-14-11-9-12-15-18-16(2)19/h17H,3-15H2,1-2H3,(H,18,19) INCHIAUX=MKTXWRMLFBAXDL-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349139 SCANS=6112 53.804291 56146.160156 58.7192 67344.304688 60.04528 84303.640625 60.951981 80121.4375 62.910851 60177.023438 67.817352 157771.015625 69.070534 197260.84375 71.086273 85693.34375 72.045113 734651.375 77.110588 73547.242188 86.097008 3007776.75 90.451889 73120.296875 92.551941 132297.21875 128.107025 4971188.5 130.805756 72067.257812 144.174774 457610.53125 145.133286 278355.4375 151.430527 73462.03125 156.174911 223050.734375 201.847702 87650.421875 210.220001 79755.09375 212.236954 7611305.5 229.263855 119751.625 271.212708 622034.1875 271.225189 429051.65625 271.273987 78594296.0 271.322357 403993.59375 271.334961 541832.3125 271.37027 131817.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016349140 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-3-4-5-6-7-8-10-13-17-14-11-9-12-15-18-16(2)19/h17H,3-15H2,1-2H3,(H,18,19) INCHIAUX=MKTXWRMLFBAXDL-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349140 SCANS=6113 52.665791 138910.140625 60.04504 612251.6875 60.047668 167435.6875 60.116791 164541.40625 67.817123 491083.59375 67.820213 172754.40625 69.07048 635711.875 71.086281 247382.109375 72.045143 2733442.25 78.623482 196903.984375 85.101303 267586.40625 85.653938 161212.515625 86.096992 10935787.0 92.552948 1040579.5625 128.10701 18199216.0 128.11499 159030.015625 128.120697 270815.625 134.581238 167130.375 144.174576 1794297.25 145.133057 870865.3125 156.174255 862718.6875 196.206772 231856.609375 209.113235 204292.84375 210.221176 467535.96875 212.236969 27610484.0 229.262802 428005.40625 271.195984 481940.40625 271.213287 1765477.75 271.225403 1494703.75 271.273987 226018080.0 271.322662 1043690.0 271.335144 1579563.875 271.352509 548824.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349141 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-10-15-13(14(17)18)11-19-12(2)16/h13,15H,3-11H2,1-2H3,(H,17,18)/t13-/m0/s1 INCHIAUX=FVCVSUOVRHWHMC-ZDUSSCGKSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349141 SCANS=6114 51.52771 98625.414062 53.333118 83007.335938 53.544231 187745.15625 56.050369 2691096.0 57.07066 620955.625 58.065788 190143.46875 60.04512 273548.6875 61.80687 87419.804688 67.086166 99529.125 68.549057 143706.984375 69.070442 228956.5 70.029533 151521.90625 70.06588 3506272.75 71.082642 122045.914062 71.086227 1677928.125 74.060463 381980.875 77.271317 102010.875 81.070236 95708.523438 83.086311 111202.828125 84.044998 564937.125 85.101761 1081158.875 85.944901 88455.242188 88.039841 5447313.5 88.047943 147556.234375 92.551727 594433.25 98.096474 146229.53125 102.055313 1499754.25 103.039139 334128.0 106.050163 774535.875 111.460632 102602.140625 116.070503 319316.59375 130.049515 202083.484375 131.033859 8180314.0 142.158859 380528.375 144.174606 770632.625 148.060654 238489.59375 168.174454 7242278.0 168.18924 216024.078125 186.185013 9942292.0 194.997543 142836.125 196.169281 827101.9375 214.136902 638860.1875 214.146454 323738.375 214.17984 94934504.0 214.222595 569734.9375 214.271072 159706.453125 228.195557 8402435.0 232.19043 15513565.0 238.659821 112884.3125 244.718582 97025.945312 246.271423 90759.96875 256.190338 783629.1875 256.227386 124945.609375 274.13913 408200.5625 274.151062 277342.0 274.200836 56009152.0 274.248077 245748.4375 274.264893 213110.421875 274.280243 1399118.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349142 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-10-15-13(14(17)18)11-19-12(2)16/h13,15H,3-11H2,1-2H3,(H,17,18)/t13-/m0/s1 INCHIAUX=FVCVSUOVRHWHMC-ZDUSSCGKSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349142 SCANS=6115 53.54422 212545.796875 56.04768 152776.515625 56.05032 3351139.5 56.812111 146062.25 57.070759 954052.75 58.065811 283637.90625 58.098709 152634.53125 60.0452 372819.21875 68.54895 208801.171875 69.070488 223184.921875 70.062218 227506.4375 70.065857 4875514.5 71.08313 193039.0 71.086319 2275462.5 74.060532 428296.46875 78.474243 166053.96875 81.768227 162326.265625 83.085991 182556.921875 84.044968 932026.625 85.101723 1757639.25 87.044434 228629.125 88.039833 7549447.5 88.35891 155877.09375 92.549179 493901.4375 98.75235 161952.890625 102.055397 1792394.625 103.03936 401786.5 106.050308 903351.4375 116.070587 474836.5625 131.033844 11267950.0 131.044067 269489.96875 142.158966 379056.78125 144.174316 1010655.375 168.174408 9724268.0 186.184967 12396609.0 186.243652 174221.96875 196.169724 1221064.875 214.136978 800188.5625 214.146851 677283.3125 214.179794 122935888.0 214.222931 670096.0 228.195526 11332314.0 232.190308 19226478.0 256.190887 780648.5625 274.200775 82316280.0 274.262695 573382.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349143 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C17H29NO/c1-2-3-4-5-6-7-11-14-18-15-17(19)16-12-9-8-10-13-16/h8-10,12-13,17-19H,2-7,11,14-15H2,1H3 INCHIAUX=OKIJHLTUKAIAGF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349143 SCANS=6116 51.658611 56489.382812 57.07093 266026.0625 58.031132 67751.515625 58.835659 75318.195312 61.554169 214791.46875 68.681847 73874.492188 69.757149 70840.46875 71.08638 403537.90625 85.10183 416183.9375 91.055077 100726.421875 92.549538 199998.015625 92.555511 140196.546875 93.070511 122142.179688 95.059288 73793.453125 100.004837 80641.21875 103.054153 356632.65625 105.063164 107977.445312 105.07019 2366150.75 105.077026 151569.53125 116.022476 76081.132812 117.070091 182171.109375 120.080948 14159346.0 134.09639 9169590.0 159.083832 81749.03125 246.15448 219924.1875 246.168228 671090.125 246.179153 480792.0625 246.221359 98571944.0 246.261993 511447.71875 246.274139 677894.75 246.289459 250717.640625 264.172699 104399.804688 264.231903 17652566.0 268.937225 87724.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016349144 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C17H29NO/c1-2-3-4-5-6-7-11-14-18-15-17(19)16-12-9-8-10-13-16/h8-10,12-13,17-19H,2-7,11,14-15H2,1H3 INCHIAUX=OKIJHLTUKAIAGF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349144 SCANS=6117 57.068371 32160.359375 57.070831 135302.140625 61.55423 108749.40625 61.557091 41025.589844 65.434647 35863.734375 71.086319 230976.359375 76.778816 38328.207031 77.32827 36038.519531 85.101646 207390.609375 85.338364 40175.757812 89.604698 32299.412109 91.055122 40115.289062 92.552658 245327.875 93.070213 39726.988281 99.111198 38443.667969 103.054893 130211.421875 105.070129 1089798.75 117.069778 91094.75 120.080917 6848739.5 134.085785 90826.617188 134.096359 4125014.25 173.989838 38871.792969 246.13916 66598.0625 246.168488 302593.90625 246.179123 249288.8125 246.221298 46304104.0 246.26207 253046.953125 246.273941 316252.125 246.289307 129759.242188 264.231812 8465150.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349145 PEPMASS=268.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C11H26NO4P/c1-2-3-4-5-6-7-8-9-12-10-11-16-17(13,14)15/h12H,2-11H2,1H3,(H2,13,14,15) INCHIAUX=REMMMWSXXCCTMJ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349145 SCANS=6118 56.05072 4494.263184 57.070671 21099.121094 57.68013 2825.7146 58.002609 2546.693359 58.066029 29265.625 67.040909 3532.515381 69.070686 4590.787598 71.086243 31998.253906 83.085693 3242.815918 85.101753 24798.400391 90.568253 2668.157471 92.54808 10278.621094 92.554573 15195.248047 96.535156 2881.785889 109.076523 4476.941895 117.069832 11731.300781 158.338089 3468.132324 170.132889 8445.625 170.150726 14315.643555 170.159775 53026.019531 170.165863 34704.316406 170.19017 7466086.0 170.214294 48582.476562 170.220398 60952.175781 170.229004 20565.167969 212.102585 6299.970703 218.647766 4310.17627 241.127716 4537.368652 247.208984 35284.3125 247.710098 12653.654297 268.166809 950097.1875 268.226349 8833.769531 268.297943 8814.594727 END IONS BEGIN IONS TITLE=CCMSLIB00016349146 PEPMASS=312.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H26NO6P/c1-2-3-4-5-6-7-8-9-13-11(12(14)15)10-19-20(16,17)18/h11,13H,2-10H2,1H3,(H,14,15)(H2,16,17,18)/t11-/m0/s1 INCHIAUX=LEKZBPDLBCFLBM-NSHDSACASA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349146 SCANS=6119 53.54393 257850.96875 56.05035 2206857.75 57.07069 473145.21875 58.065861 136439.078125 61.60276 49094.753906 62.328609 56904.835938 69.070396 157980.75 70.029579 185410.5 70.065857 3432163.75 71.086189 997491.0625 74.060654 77821.765625 80.017807 59878.773438 83.085991 116867.179688 84.044968 456583.4375 85.101753 673447.9375 88.039833 3476237.75 92.54982 105559.507812 92.554771 81289.703125 98.09697 111853.992188 102.055313 1063207.0 122.724022 68530.921875 140.664429 57185.371094 142.149475 58156.058594 142.158264 314610.09375 154.026947 86978.679688 154.160034 57664.1875 168.174515 6070198.5 196.169739 766848.8125 214.088318 130149.8125 214.136658 721996.1875 214.146774 452909.21875 214.179871 102318984.0 214.222595 611209.125 266.151489 574298.0 312.156494 7786741.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349147 PEPMASS=334.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H26NO6P/c1-2-3-4-5-6-7-8-9-13-11(12(14)15)10-19-20(16,17)18/h11,13H,2-10H2,1H3,(H,14,15)(H2,16,17,18)/t11-/m0/s1 INCHIAUX=LEKZBPDLBCFLBM-NSHDSACASA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349147 SCANS=6120 51.40572 1879.34729 57.229179 2214.797363 62.795021 2602.314941 88.039902 3411.346436 92.553802 15844.308594 120.948517 3819.509521 120.966232 731025.125 138.976517 21517.269531 146.738815 2341.361084 161.99202 7968.941406 164.070496 3223.380859 165.799393 2426.825439 168.174393 4226.07666 170.190079 33851.828125 180.172134 6507.080078 182.080902 2412.426514 192.172211 47388.351562 197.388718 2477.775879 207.972549 4595.495605 208.167419 9578.353516 210.1828 63791.398438 214.179703 41039.078125 236.161713 947749.4375 236.210526 5106.534668 254.17276 5896.975586 271.274902 3896.800049 276.587769 2650.412109 277.187805 4808.693848 295.188141 2619.891602 334.138428 72685.78125 334.178772 5828.625488 334.308685 3227.241455 END IONS BEGIN IONS TITLE=CCMSLIB00016349148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-10-14-12(13(15)16)11(2)20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11-,12+/m1/s1 INCHIAUX=XMLCZZCJDDCCJC-NEPJUHHUSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349148 SCANS=6121 56.05032 231188.9375 57.047741 60541.398438 57.07069 160518.5 58.06599 28539.128906 65.022453 18298.066406 69.070389 59863.875 70.065697 112092.648438 71.082573 28578.015625 71.086197 437605.46875 72.081459 162069.703125 78.082268 18943.808594 83.085999 50194.710938 84.044861 45539.414062 84.081467 52560.53125 85.101723 446498.09375 88.076187 100998.179688 92.551109 49831.0625 98.060371 127511.90625 102.048401 32250.011719 102.055252 835695.5625 106.837013 23031.548828 112.112358 47335.898438 116.070747 928749.5 116.07901 42457.539062 126.127319 34282.625 127.147499 25430.394531 131.800003 21302.369141 142.158676 62862.316406 172.169724 44651.078125 182.190109 2781831.75 184.205566 207102.640625 200.200546 83436.617188 210.169128 30642.855469 210.18486 2093103.25 215.910431 27798.498047 221.706146 23208.638672 228.148468 160708.09375 228.19548 27488756.0 228.232193 109398.664062 228.242783 171149.46875 280.166473 55430.363281 326.171936 1047648.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-10-14-12(13(15)16)11(2)20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11-,12+/m1/s1 INCHIAUX=XMLCZZCJDDCCJC-NEPJUHHUSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349149 SCANS=6122 54.479851 2114.306885 56.048031 2868.66748 56.0504 24639.53125 57.047958 5954.449219 57.070728 18527.261719 58.065849 4415.779785 61.01622 2207.093018 69.070633 6513.542969 70.065872 16720.691406 71.082497 3687.39917 71.086243 49408.195312 71.982597 4894.738281 72.08152 13615.885742 83.086128 2435.076416 84.045113 3049.011719 84.081459 5368.411133 85.101753 46632.613281 86.015411 21633.185547 88.076218 11164.78125 90.977242 26578.144531 92.550163 6006.452637 98.060463 14343.178711 102.055351 85959.523438 112.112396 4762.570312 116.070824 96240.476562 126.127663 3011.418213 142.15892 6745.875977 154.158905 4452.403809 158.96431 12174.897461 182.190201 297610.6875 183.026688 3095.341309 184.205688 22270.435547 185.634491 2650.069824 200.200394 8289.3125 207.956314 17581.291016 210.184967 221441.875 210.214371 4056.053711 221.990143 12408.348633 228.148895 16546.316406 228.195572 2746780.0 228.243118 18745.253906 228.28331 3602.383789 279.164673 2770.02124 280.167267 3606.789551 308.225037 2598.24707 326.132599 3730.095703 326.17215 103860.234375 326.341736 3154.454834 END IONS BEGIN IONS TITLE=CCMSLIB00016349150 PEPMASS=348.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-10-14-12(13(15)16)11(2)20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11-,12+/m1/s1 INCHIAUX=XMLCZZCJDDCCJC-NEPJUHHUSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349150 SCANS=6123 62.54351 4999.713867 65.06974 2929.63208 71.506668 3303.537109 88.076576 3336.217529 89.987923 3079.913818 90.219933 3138.884277 92.548027 3356.618408 92.55307 3351.207275 96.790009 3446.009033 98.487503 2966.076172 101.679359 3312.84082 102.055206 5131.926758 105.012802 3719.287354 116.070953 5990.148438 120.966217 266234.28125 120.975166 7676.079102 138.976608 8774.75293 182.190079 28226.234375 184.20607 28844.6875 194.187668 88391.632812 200.200394 4756.958984 206.187546 73384.617188 210.185074 14765.279297 222.183273 23744.128906 224.198166 600877.0 228.195618 156337.671875 247.651093 3380.578857 250.12262 17977.949219 250.177338 2647384.25 250.219315 13262.380859 250.231537 15759.455078 265.224487 4301.726562 265.694366 3615.185059 268.188934 7673.73584 291.20343 6967.765137 348.153931 244304.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016349151 PEPMASS=348.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H28NO6P/c1-3-4-5-6-7-8-9-10-14-12(13(15)16)11(2)20-21(17,18)19/h11-12,14H,3-10H2,1-2H3,(H,15,16)(H2,17,18,19)/t11-,12+/m1/s1 INCHIAUX=XMLCZZCJDDCCJC-NEPJUHHUSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349151 SCANS=6124 57.07069 12297.453125 62.543362 24126.197266 63.408371 7828.620117 65.933449 7749.787109 67.800583 8851.125977 70.065964 13794.990234 71.086143 26780.019531 72.081757 8422.505859 72.304604 8006.811035 83.086197 9729.894531 85.101593 24726.849609 86.015297 20742.060547 90.97731 30283.167969 102.055351 29673.28125 116.070869 34833.304688 120.966232 1254664.5 138.976608 28344.707031 182.190338 135333.1875 184.205948 162048.859375 193.603653 10689.086914 194.187866 460072.90625 200.200333 28075.009766 206.187775 368156.03125 206.207336 12872.519531 207.956955 12170.106445 210.18457 96358.867188 222.182266 133788.0625 224.198181 3164286.25 228.195541 790215.1875 250.093704 16046.173828 250.123566 83303.460938 250.177383 12045326.0 250.219345 54625.210938 250.231964 71908.179688 265.224182 13785.123047 268.187439 45197.464844 291.203949 24904.025391 302.148529 26423.646484 348.1539 1153723.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349152 PEPMASS=388.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C18H30NO6P/c1-2-3-4-5-6-7-8-13-19-17(18(20)21)14-15-9-11-16(12-10-15)25-26(22,23)24/h9-12,17,19H,2-8,13-14H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m0/s1 INCHIAUX=FPSVOPLYWUNPQL-KRWDZBQOSA-N PUBMED=Nonanal_Amine_batch3_P3_A2.mzML:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349152 SCANS=6125 50.175442 1742.186279 50.177879 2105.832764 50.718609 2170.128906 52.358349 2265.842285 55.083889 2020.198853 71.085876 2850.817139 73.856667 2327.870605 92.550957 4943.588867 98.196571 2770.978516 117.069618 3344.219727 118.065277 16080.005859 136.075134 7316.568359 144.174652 22599.275391 147.350571 2494.82373 165.054077 3132.569336 166.553558 2474.518311 173.951614 2480.12085 199.015228 118880.835938 199.029053 1561.034546 199.034119 4424.581055 201.031006 27134.572266 203.010071 13887.400391 216.041824 239894.1875 217.025757 40185.230469 227.008743 8304.290039 230.0578 26989.238281 231.467331 2649.881348 234.051956 5668.042969 245.020645 17614.214844 262.047363 14815.975586 262.189789 4350.333984 262.215973 45776.351562 263.031586 5159.131836 294.795929 3424.778564 308.222443 5201.861328 342.182281 621525.625 370.176025 3901.794678 388.187714 606725.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016349153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H21NO2/c1-9-6-5-7-13(3,4)11(9)8-14-10(2)12(15)16/h5-6,10,14H,7-8H2,1-4H3,(H,15,16) INCHIAUX=TTXLMWOUEHBUSY-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349153 SCANS=6126 53.178299 23913.316406 53.181049 26492.789062 56.04755 55669.945312 56.050331 1497952.5 56.052422 26335.708984 58.476688 24578.582031 64.66729 30493.720703 71.457199 26739.291016 74.060753 3233460.75 80.163902 23494.285156 90.05545 393958.8125 90.518669 27675.025391 91.054863 82882.1875 92.550049 70776.765625 93.070328 315930.03125 96.090439 27131.306641 102.029388 30607.041016 102.037193 63881.882812 102.041313 124995.65625 102.044197 103582.289062 102.055328 19368626.0 102.06665 106236.914062 102.069412 167896.59375 105.070236 61782.207031 107.085793 1012156.5625 107.093208 41442.613281 107.514183 32718.943359 113.570213 29681.361328 116.590508 28360.224609 117.619347 27858.197266 119.086082 49016.742188 120.092552 34574.847656 135.116745 9993767.0 135.137253 48921.257812 140.781113 30309.451172 184.595261 27431.662109 224.164429 334056.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349154 PEPMASS=309.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Safranal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(=N)NCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N4O2/c1-11-6-4-8-16(2,3)12(11)10-20-15(18)19-9-5-7-13(17)14(21)22/h4,6,13H,5,7-10,17H2,1-3H3,(H,21,22)(H3,18,19,20) INCHIAUX=LZJNWVXNZLGJJA-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349154 SCANS=6127 60.05378 19234.904297 60.056511 294536.0 62.144032 11523.102539 70.065857 1182731.25 70.069054 13521.616211 70.069969 12448.714844 72.081284 43835.304688 81.070297 14269.337891 84.076248 27848.556641 84.081383 757036.25 87.080093 19714.417969 92.551712 37726.238281 93.070328 116857.75 95.060783 30025.330078 97.076591 25419.802734 100.076073 52826.964844 100.736717 14422.31543 107.085831 398519.46875 112.087181 819495.0625 113.071358 20483.755859 114.102783 263237.71875 115.086853 18789.310547 116.070808 795046.375 119.085716 24473.580078 124.086891 71183.882812 125.090569 43213.609375 126.102577 90829.515625 127.086357 22136.251953 128.070602 730510.75 128.080276 26882.429688 130.097412 479035.0625 131.129242 19373.880859 133.097214 19877.451172 135.11676 4230609.0 135.137817 21130.179688 141.102402 20077.703125 143.105545 16276.632812 143.117401 20539.955078 143.129074 845804.0625 143.14064 26470.457031 156.077087 17593.460938 157.108612 160913.796875 158.092346 876379.5 168.076981 28333.753906 169.080032 28669.945312 169.107986 141816.0 170.092361 49319.621094 174.111145 32913.117188 175.087326 65148.535156 175.094254 60095.5625 175.118805 9855983.0 175.150101 60894.195312 175.158875 21945.900391 187.119141 605131.25 190.133392 15813.513672 191.136948 38018.617188 206.190765 17116.46875 245.184433 32048.580078 247.199493 175096.671875 250.179718 14973.933594 263.195526 33837.136719 263.222656 77713.984375 265.211487 24047.837891 265.240265 19067.714844 291.188599 55220.382812 291.218323 105208.335938 309.228149 3685473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349155 PEPMASS=309.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Safranal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCNC(=N)N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N4O2/c1-11-6-4-8-16(2,3)12(11)10-20-13(14(21)22)7-5-9-19-15(17)18/h4,6,13,20H,5,7-10H2,1-3H3,(H,21,22)(H4,17,18,19) INCHIAUX=RRUSZAHONPZVEA-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349155 SCANS=6128 60.05378 19234.904297 60.056511 294536.0 62.144032 11523.102539 70.065857 1182731.25 70.069054 13521.616211 70.069969 12448.714844 72.081284 43835.304688 81.070297 14269.337891 84.076248 27848.556641 84.081383 757036.25 87.080093 19714.417969 92.551712 37726.238281 93.070328 116857.75 95.060783 30025.330078 97.076591 25419.802734 100.076073 52826.964844 100.736717 14422.31543 107.085831 398519.46875 112.087181 819495.0625 113.071358 20483.755859 114.102783 263237.71875 115.086853 18789.310547 116.070808 795046.375 119.085716 24473.580078 124.086891 71183.882812 125.090569 43213.609375 126.102577 90829.515625 127.086357 22136.251953 128.070602 730510.75 128.080276 26882.429688 130.097412 479035.0625 131.129242 19373.880859 133.097214 19877.451172 135.11676 4230609.0 135.137817 21130.179688 141.102402 20077.703125 143.105545 16276.632812 143.117401 20539.955078 143.129074 845804.0625 143.14064 26470.457031 156.077087 17593.460938 157.108612 160913.796875 158.092346 876379.5 168.076981 28333.753906 169.080032 28669.945312 169.107986 141816.0 170.092361 49319.621094 174.111145 32913.117188 175.087326 65148.535156 175.094254 60095.5625 175.118805 9855983.0 175.150101 60894.195312 175.158875 21945.900391 187.119141 605131.25 190.133392 15813.513672 191.136948 38018.617188 206.190765 17116.46875 245.184433 32048.580078 247.199493 175096.671875 250.179718 14973.933594 263.195526 33837.136719 263.222656 77713.984375 265.211487 24047.837891 265.240265 19067.714844 291.188599 55220.382812 291.218323 105208.335938 309.228149 3685473.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349156 PEPMASS=267.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CC(N)=O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H22N2O3/c1-9-5-4-6-14(2,3)10(9)8-16-11(13(18)19)7-12(15)17/h4-5,11,16H,6-8H2,1-3H3,(H2,15,17)(H,18,19) INCHIAUX=DWGUEAODOGITEN-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349156 SCANS=6129 56.05048 17859.886719 57.60313 7181.529785 62.786381 9292.323242 64.382156 7915.62793 66.332199 6902.023438 69.070663 10836.445312 69.606529 8605.760742 70.137451 7350.810059 70.448341 7933.72168 74.024429 46930.625 77.638863 9362.311523 79.054764 14199.251953 80.982277 7587.90332 83.052437 8205.514648 84.039787 8101.199707 84.040871 5278.90918 84.04496 307385.09375 86.024269 103786.320312 86.02919 11199.665039 86.096893 28028.361328 87.055878 304962.0625 87.061394 9771.569336 88.039848 77105.21875 89.043457 11719.151367 91.054443 45031.675781 93.070396 263917.78125 94.073578 13315.052734 98.096832 122583.570312 99.055702 168519.953125 99.100067 58477.351562 100.039703 155695.1875 101.071259 83767.992188 102.055443 24739.748047 105.070229 24931.449219 107.085831 674227.5 108.089279 48272.628906 109.06517 11083.624023 114.055008 15861.791016 115.086769 13103.652344 116.034637 76845.046875 116.053291 66317.296875 116.070824 31536.673828 116.107101 133699.3125 117.056824 32904.550781 117.065887 344096.59375 117.110611 92560.585938 118.073891 16573.509766 119.085579 45271.328125 120.093277 8882.399414 127.050217 80713.210938 128.02449 19450.308594 128.034225 545432.375 128.070435 47807.683594 128.809464 9137.175781 129.073898 13436.320312 132.101852 46273.226562 133.060745 1721929.125 133.105316 25202.367188 135.095367 53422.335938 135.099792 36613.285156 135.11676 7034762.0 135.138031 42799.875 136.120056 579324.0 137.096375 12856.285156 144.047867 35770.804688 144.101868 455524.0 145.037155 29381.576172 145.060669 4506799.5 145.105621 345235.96875 150.099655 14184.839844 166.117752 10898.124023 167.420135 9165.741211 267.124023 24538.650391 267.170837 140160.46875 267.211121 31729.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016349157 PEPMASS=267.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CC(N)=O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H22N2O3/c1-9-5-4-6-14(2,3)10(9)8-16-11(13(18)19)7-12(15)17/h4-5,11,16H,6-8H2,1-3H3,(H2,15,17)(H,18,19) INCHIAUX=DWGUEAODOGITEN-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349157 SCANS=6130 55.05526 31387.210938 56.92355 12430.146484 57.070808 20175.736328 58.563309 12426.820312 70.065842 24503.556641 74.024361 230734.375 77.039597 33565.519531 79.054863 69162.4375 84.04496 141927.171875 84.081207 22532.414062 86.024223 49016.085938 87.050423 35720.453125 87.055878 1084452.5 87.061401 29330.400391 88.039886 165930.125 88.920609 15679.34082 89.549698 14436.360352 91.054527 156830.21875 92.551079 54218.035156 93.064163 21879.443359 93.070412 1112493.875 93.076469 31549.089844 95.049751 25593.964844 97.705948 16228.522461 99.05558 88625.632812 100.03965 79197.523438 101.071213 51611.566406 105.069977 150917.703125 107.085854 3229141.5 107.101181 25729.511719 109.06517 50873.320312 111.724213 14896.700195 114.055 46968.339844 115.08744 19506.615234 116.034538 363471.28125 116.042068 31151.679688 116.070793 74118.078125 117.066002 183455.765625 119.085968 201104.109375 120.09333 57734.1875 125.937553 15481.023438 127.049896 18978.527344 128.034409 278831.46875 128.070435 119159.96875 133.033981 22777.859375 133.040009 50834.28125 133.060806 8063478.0 133.097198 60315.070312 134.356613 21099.697266 135.076797 31883.980469 135.088913 82656.210938 135.095291 204454.5625 135.099686 147248.0625 135.116791 31558972.0 135.13385 206542.578125 135.138229 251510.765625 135.144043 75450.625 135.150864 52649.050781 135.163162 36267.207031 135.883514 21368.962891 137.096741 76030.46875 137.166702 21104.785156 145.060684 2657881.5 145.097214 119856.265625 147.090927 38293.953125 150.057922 28670.894531 163.760681 14039.539062 180.504608 18876.355469 249.943146 16376.827148 267.170288 253406.921875 267.20517 37652.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016349158 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CC(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H21NO4/c1-9-5-4-6-14(2,3)10(9)8-15-11(13(18)19)7-12(16)17/h4-5,11,15H,6-8H2,1-3H3,(H,16,17)(H,18,19) INCHIAUX=BOTIEOKQCFAQTR-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349158 SCANS=6131 55.074409 4992.814453 56.05051 13918.035156 56.31731 4503.147949 56.44545 4175.348633 58.029968 11194.327148 63.917671 5095.9375 66.662949 4750.265137 69.07074 10425.888672 70.029617 5299.740234 70.065903 64208.082031 71.069351 8266.628906 81.070618 23373.826172 84.045082 22421.736328 84.081497 17372.554688 85.048141 7782.603516 86.019722 9300.010742 86.024223 431425.625 87.055817 9346.519531 88.039886 137638.359375 91.055351 5644.587891 92.552307 12943.238281 93.070389 56661.191406 94.073799 5947.217285 95.060997 6320.565918 95.08593 79959.070312 97.065392 15670.881836 99.008217 14015.865234 99.055717 14872.060547 100.039719 955796.125 100.07653 10053.426758 101.07177 10104.825195 102.037689 17759.185547 104.034859 8690.576172 107.08577 123005.765625 108.089127 17713.689453 109.101418 96538.921875 111.116966 7493.120605 114.055367 46425.855469 115.058617 17869.902344 115.086937 15800.178711 116.053467 8865.912109 116.070847 539977.375 116.089493 11260.664062 117.065887 18310.951172 117.07431 32634.603516 118.050056 403165.0 118.068993 7562.627441 119.085587 11017.134766 120.053108 5347.826172 121.101418 5942.536133 123.11705 23473.753906 127.086807 10239.162109 128.01474 23464.234375 128.034286 3358267.25 128.049454 14816.355469 128.054062 26275.335938 128.07048 163217.453125 129.037262 14724.519531 129.074249 47837.160156 130.032089 21097.203125 130.086517 10661.642578 133.060684 17042.693359 133.096939 58526.777344 134.064819 6497.200195 134.100555 24076.072266 135.116776 527127.5625 136.109299 14605.977539 136.120117 355524.4375 136.130997 11495.490234 137.132233 15563.461914 138.052338 9986.591797 138.592621 5536.936523 142.086929 7985.27002 142.158737 9892.797852 144.047943 6153.612305 144.101486 7611.019531 145.049088 11824.875 145.060699 331240.65625 145.09726 87799.796875 146.044708 7122327.5 146.063736 212921.53125 146.100891 57506.523438 148.849777 6415.497559 149.09668 12989.394531 153.127457 66090.820312 160.111221 17499.734375 163.058289 8829.640625 178.121994 23817.019531 194.117325 37708.824219 204.118729 27880.453125 220.963501 5942.290039 222.129288 70086.679688 222.196793 75856.023438 224.127319 7892.555664 232.112274 7809.773438 250.123581 18010.794922 250.179871 217549.421875 268.091003 13888.835938 268.153839 68559.789062 268.18927 461172.40625 268.299072 9583.52832 END IONS BEGIN IONS TITLE=CCMSLIB00016349159 PEPMASS=290.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CC(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H21NO4/c1-9-5-4-6-14(2,3)10(9)8-15-11(13(18)19)7-12(16)17/h4-5,11,15H,6-8H2,1-3H3,(H,16,17)(H,18,19) INCHIAUX=BOTIEOKQCFAQTR-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349159 SCANS=6132 57.770279 2411.19751 64.778358 2612.503662 65.993317 2288.136719 71.982727 7994.652832 79.054604 2819.900635 81.045776 3500.796631 82.053497 5378.860352 83.061096 8937.637695 84.081482 8776.750977 90.97718 2966.183594 91.054588 6479.341309 92.553123 4962.543457 93.07045 35317.03125 95.051201 2887.45874 95.054764 6818.717285 95.060837 138349.546875 97.076332 15161.473633 105.070396 7973.128906 107.060677 54846.984375 107.085854 92529.867188 109.064087 13731.066406 110.071587 213714.828125 110.079338 6925.875 119.08577 4513.998047 124.037277 15655.492188 124.063057 4204.986816 124.068497 9686.131836 124.087044 1513926.875 135.116776 1001039.6875 135.138092 7160.399902 138.102875 2749.843018 138.999893 16913.193359 140.036545 8308.835938 140.169952 2717.59668 155.078827 10121.109375 156.026581 753864.625 156.076645 884231.1875 164.142746 2747.073242 168.026688 183841.078125 168.076584 938523.1875 168.106415 6873.947266 178.133865 2684.007812 193.835648 3380.030762 202.992767 3558.997559 244.181656 5655.128906 244.205902 21143.929688 246.195801 4394.063965 272.184784 4341.01709 290.135345 113004.320312 290.185333 108450.65625 290.211517 97398.023438 290.281433 27468.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016349160 PEPMASS=282.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCC(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO4/c1-10-5-4-8-15(2,3)11(10)9-16-12(14(19)20)6-7-13(17)18/h4-5,12,16H,6-9H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=GBKWWSXIEQTBRG-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349160 SCANS=6133 54.362148 1741.338501 68.631958 1823.221069 70.065231 2033.422729 72.044777 3739.230225 76.025124 1896.69873 81.070534 2728.621094 86.096642 6999.310059 88.039673 11004.442383 92.547897 3957.618896 92.554024 6259.429199 93.07003 4381.343262 95.060806 2753.94165 95.086029 28470.189453 96.769287 2201.724609 97.587341 2231.570312 98.096893 19571.939453 100.039307 9743.485352 102.037102 5548.157227 102.055206 4774.571289 107.08609 10586.06543 109.101547 14473.328125 113.01725 2120.489502 113.023552 19291.621094 114.055199 103038.398438 116.053047 87680.546875 116.070641 14235.415039 116.107201 20531.042969 119.085251 4499.75293 120.010979 9601.423828 121.101013 5166.095215 123.116173 8592.311523 128.033569 3862.209961 128.069977 4469.92041 132.065506 34492.210938 132.101822 10036.839844 133.101151 12552.853516 135.116791 90572.273438 136.119629 3390.471436 137.13237 3730.161621 142.049728 12466.636719 142.158783 5771.96582 144.047729 70727.3125 144.064865 3369.634766 144.101791 90554.265625 146.026688 3996.097168 147.077026 2902.752686 148.030563 2954.87793 148.042542 63008.882812 151.147964 45962.105469 158.116974 6584.069336 160.039337 4091.408447 160.043823 3456.773193 160.060272 266871.71875 160.07251 4199.876953 160.079819 3148.682373 164.106049 3802.579834 188.118469 2471.818848 200.163681 2355.796875 206.152161 2325.950439 208.132523 2553.986328 222.149048 2955.269287 222.198227 24431.103516 236.201431 3773.54248 236.21199 4643.851074 250.178772 5217.554199 264.138977 5146.708984 282.114899 17722.558594 282.150543 106647.59375 282.207031 54898.566406 282.24234 30461.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016349161 PEPMASS=282.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCC(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO4/c1-10-5-4-8-15(2,3)11(10)9-16-12(14(19)20)6-7-13(17)18/h4-5,12,16H,6-9H2,1-3H3,(H,17,18)(H,19,20) INCHIAUX=GBKWWSXIEQTBRG-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349161 SCANS=6134 54.570381 14848.199219 56.050709 21322.574219 57.070801 11272.245117 59.0522 21768.267578 66.661858 11301.545898 68.05024 161369.953125 69.053673 15732.854492 69.07058 17347.599609 70.218971 11153.482422 70.553291 13043.211914 77.039429 15064.157227 79.054817 32289.564453 82.053818 24384.425781 83.06102 798171.375 84.044991 753092.25 84.050056 27277.332031 84.081467 51414.179688 84.362549 12712.5625 85.029037 17215.167969 85.048401 72983.390625 85.084663 20144.515625 91.054482 72168.007812 92.553284 19291.087891 93.070412 477290.5 94.073776 28788.412109 95.06086 301895.90625 96.044937 128525.03125 98.096764 26703.542969 99.099907 15399.899414 99.67041 14914.9375 100.076248 15547.654297 100.16098 13063.488281 102.055397 242264.890625 105.070343 59028.199219 107.085854 1247624.375 108.089088 67531.960938 109.064308 41851.960938 110.071663 184535.515625 111.055969 18375.837891 113.071381 131926.53125 114.055237 2968627.5 114.07502 48009.683594 115.051239 18600.697266 115.058594 309215.0 116.070686 67783.351562 119.085602 70631.554688 121.101402 19276.595703 123.080963 29782.998047 124.087059 305483.3125 124.095673 26918.568359 128.070602 103524.289062 129.074341 14041.46582 130.049927 1700208.625 130.086334 44570.953125 131.034698 11253.84082 131.038055 12382.616211 131.04454 30113.666016 131.053467 554813.5 131.089874 17520.558594 132.065506 99018.1875 133.101395 90722.648438 135.095306 92889.632812 135.10022 62722.410156 135.116821 12258962.0 135.138046 76216.429688 135.875961 16056.563477 136.109238 26849.082031 136.120102 1087976.625 136.131058 22083.513672 137.0961 37393.335938 139.049728 25179.974609 142.04985 2818849.75 142.086136 139597.3125 142.159012 59420.296875 143.053391 746435.625 143.089737 84018.304688 144.103989 16409.144531 144.17453 42769.6875 147.076294 284037.21875 147.112595 96497.59375 148.060333 1578386.75 148.077789 114358.4375 148.116104 37495.515625 150.10347 28818.679688 154.158386 19817.904297 156.174591 143790.296875 159.076385 2023253.0 159.112732 57080.070312 160.033127 29589.703125 160.06041 5431274.5 160.079956 1271795.875 160.09552 29809.578125 160.098526 17649.576172 160.116302 37369.414062 167.106506 132400.578125 194.081253 23253.882812 200.163803 15838.677734 219.185928 27174.955078 236.142181 19600.931641 236.163284 284928.65625 236.211899 8868598.0 236.261154 56422.53125 238.202927 24352.84375 238.227509 674433.5625 264.158478 42560.113281 264.206635 46807.375 282.170288 508748.6875 282.217285 5286558.0 297.081909 13754.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016349162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCC(N)=O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H24N2O3/c1-10-5-4-8-15(2,3)11(10)9-17-12(14(19)20)6-7-13(16)18/h4-5,12,17H,6-9H2,1-3H3,(H2,16,18)(H,19,20) INCHIAUX=HCGOVRUAZMHCFL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349162 SCANS=6135 50.658691 14547.388672 56.05051 15788.223633 60.30394 14429.113281 68.05011 84389.523438 69.07103 14846.912109 70.066139 16771.125 76.023872 13961.285156 79.055077 35493.386719 84.04496 650895.3125 84.08136 86029.382812 90.298019 15845.144531 91.054604 76090.882812 92.550034 16100.72168 93.064346 20523.931641 93.070381 412499.6875 93.074799 17791.816406 96.045013 50589.128906 98.060066 24237.714844 98.096848 60358.15625 101.071358 138179.828125 102.055313 32976.84375 105.070351 58686.921875 107.080063 19646.582031 107.085808 1204702.375 110.750366 18370.601562 113.071274 325658.21875 114.055222 1709283.75 114.091652 28861.65625 117.587837 15643.322266 119.085777 90798.625 128.070572 98049.375 130.049911 5757007.5 130.086273 220606.171875 131.081467 64558.429688 133.101517 18963.208984 135.089264 39065.519531 135.095291 89380.65625 135.099838 81692.929688 135.116776 14114665.0 135.133987 78132.007812 135.138153 114004.273438 135.144257 32779.03125 142.049835 3244721.75 142.086044 498580.0 143.657669 20732.359375 147.076294 5000654.0 147.100861 26667.289062 147.112289 192519.40625 159.049118 35383.871094 159.076309 6512032.5 159.105042 48011.511719 159.111908 279687.5 160.060165 65507.617188 177.110413 37587.285156 235.188614 49735.433594 250.751358 15615.175781 281.154938 39727.585938 281.185913 583350.125 281.221222 47702.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016349163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCC(N)=O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H24N2O3/c1-10-5-4-8-15(2,3)11(10)9-17-12(14(19)20)6-7-13(16)18/h4-5,12,17H,6-9H2,1-3H3,(H2,16,18)(H,19,20) INCHIAUX=HCGOVRUAZMHCFL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349163 SCANS=6136 50.893188 20307.203125 55.968819 24476.691406 56.109428 30166.169922 57.070671 41441.722656 60.279751 22621.455078 77.039383 29331.5 79.054916 97313.25 84.044991 1083744.0 84.081306 47811.609375 91.054611 226319.265625 92.550194 82808.28125 93.064346 45895.074219 93.070374 1079067.125 95.049767 40170.519531 98.096642 33376.90625 101.071297 400668.78125 102.055611 41533.421875 105.070122 147590.921875 107.078163 50420.574219 107.085838 3334850.75 109.065323 35498.738281 113.070686 35596.378906 114.055298 206001.65625 119.085678 243375.9375 120.093369 41020.164062 124.047798 31000.798828 130.049927 9293958.0 130.086227 35831.503906 133.101364 34998.195312 135.071671 45098.449219 135.082886 57745.453125 135.095291 260218.546875 135.099655 171381.890625 135.116806 36834828.0 135.133881 243721.578125 135.138138 291978.46875 135.144089 105128.929688 135.156433 56476.605469 137.096359 63072.441406 142.04985 464214.0625 142.086197 186227.1875 147.076324 12379803.0 147.113022 95470.789062 159.07637 946008.625 159.112411 87139.679688 166.058319 52053.6875 235.188568 171014.0 281.187164 589875.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349164 PEPMASS=303.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCC(N)=O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H24N2O3/c1-10-5-4-8-15(2,3)11(10)9-17-12(14(19)20)6-7-13(16)18/h4-5,12,17H,6-9H2,1-3H3,(H2,16,18)(H,19,20) INCHIAUX=HCGOVRUAZMHCFL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349164 SCANS=6137 52.397732 1776.378296 64.425903 2300.447754 75.027367 2079.054932 81.07061 3459.812744 86.507423 1985.212036 88.039642 8878.432617 89.042419 2359.428711 92.552643 2708.974121 93.070259 4216.048828 95.086166 4621.035156 96.089172 4373.863281 98.097343 2107.217041 100.112282 4660.582031 107.085823 12367.763672 114.054718 3481.053223 115.075684 3531.814209 120.080589 2885.360107 123.637077 2684.466553 124.037148 5193.641602 124.086182 2955.679443 124.667976 2138.350342 128.070465 6560.476074 130.085785 3406.517578 132.065414 3297.749268 132.080658 18163.664062 133.03154 8950.967773 133.084229 12272.507812 134.035141 3993.994629 135.11673 88948.328125 135.127182 2227.975342 136.119949 6265.753418 137.068436 8678.166992 137.132538 7656.378418 138.135651 8547.302734 146.060196 4634.088379 151.047699 254816.5 152.031693 185687.359375 162.058289 5623.601562 163.061035 3081.742188 164.067444 2966.714844 166.053085 3968.068848 166.085999 4543.887695 167.090363 5438.474121 168.048416 3611.437744 169.058197 368830.5625 169.094421 13303.474609 170.042618 4740.405273 172.096802 3045.560303 172.132858 5865.103027 176.534393 2600.528076 176.781357 2312.916992 178.053833 3867.863281 178.086197 5366.177734 179.056992 3450.039307 179.08963 4680.430176 181.058365 11957.591797 181.095764 3437.084961 188.070419 12046.983398 205.141388 2356.150879 210.720718 2123.921387 211.149887 3448.752197 219.057404 2191.958984 225.206512 2890.72583 239.145599 4664.194336 247.199493 5854.668945 253.197952 5346.257324 255.184341 19507.736328 257.171448 3498.750244 257.194611 9009.21582 262.140228 2537.470703 271.208893 6344.225586 273.195709 17309.572266 285.172028 14533.09082 285.224731 16591.076172 286.14978 2165.811035 286.179565 15741.606445 287.608704 2795.894043 301.189697 12547.700195 303.173065 49936.128906 303.20639 92831.070312 303.236328 6423.095703 319.530914 2582.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016349165 PEPMASS=210.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCC(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C12H19NO2/c1-9-5-4-6-12(2,3)10(9)7-13-8-11(14)15/h4-5,13H,6-8H2,1-3H3,(H,14,15) INCHIAUX=VJLWJTZPZRXBSJ-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349165 SCANS=6138 50.714249 3899.205811 60.045231 416137.1875 60.04797 6843.359375 60.896641 3587.701416 61.11108 3844.338135 76.039963 57510.457031 79.054642 7976.825684 88.016083 5728.683594 88.025513 5742.317871 88.039864 3852463.5 88.051117 24496.53125 91.054573 23877.59375 92.548477 10143.326172 92.554329 10528.393555 93.064293 5090.526855 93.070351 262044.0 95.049744 7061.24707 97.920593 4272.11377 100.9729 4462.847168 105.070229 8024.371582 107.085808 349586.15625 109.846802 4235.35498 119.085808 23859.644531 121.064758 14479.608398 123.116837 37641.273438 133.10141 5708.691406 135.11673 1681086.625 135.138 13260.929688 151.038651 10219.496094 154.086044 12461.972656 165.054276 4378.096191 183.084442 5630.467773 193.09758 16688.894531 193.282761 5256.102539 209.614334 5467.443359 210.113007 18386.279297 210.148636 280412.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349166 PEPMASS=309.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCC(=O)N[C@H](C(=O)O)C(C)C)C(C)(C)CC=C1 INCHI=InChI=1S/C17H28N2O3/c1-11(2)15(16(21)22)19-14(20)10-18-9-13-12(3)7-6-8-17(13,4)5/h6-7,11,15,18H,8-10H2,1-5H3,(H,19,20)(H,21,22)/t15-/m0/s1 INCHIAUX=SOZJUQACKXOHQQ-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349166 SCANS=6139 52.900211 80896.992188 55.055359 128513.265625 63.078011 72565.789062 69.828148 78898.9375 72.081497 982893.5625 79.054893 155852.6875 80.451103 82150.414062 84.081383 7883660.5 91.054749 415272.8125 92.549156 186787.5625 93.070396 1808104.125 93.075867 175543.5 96.081078 163138.03125 102.091591 518501.59375 105.070084 250600.65625 106.044594 92268.914062 107.079918 75331.890625 107.085854 4144191.5 107.093262 142902.84375 113.099403 112811.585938 113.101433 94335.546875 113.107567 5450583.0 113.115692 207440.859375 116.110893 82292.46875 118.086487 3174892.0 118.095016 179511.921875 119.085793 316134.9375 120.094147 105630.703125 129.094543 137351.34375 129.102249 6451134.5 129.11647 115044.117188 130.086288 14733330.0 135.116776 33471700.0 135.14418 107146.484375 141.079193 317561.5625 141.102127 41918840.0 148.978928 90104.101562 153.128006 87154.773438 157.096878 1268597.5 163.12294 98008.460938 164.143448 194966.59375 169.097031 5463971.0 175.091827 189000.0625 175.107544 10367054.0 175.142365 150713.78125 178.12236 162464.921875 187.0728 463218.125 187.079987 259955.390625 187.107574 59589764.0 187.135635 241209.4375 187.142929 410033.03125 187.15213 137587.046875 220.415207 89375.960938 249.216568 158710.296875 253.154968 193621.046875 309.186859 167795.171875 309.21698 1950970.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349167 PEPMASS=309.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCC(=O)N[C@H](C(=O)O)C(C)C)C(C)(C)CC=C1 INCHI=InChI=1S/C17H28N2O3/c1-11(2)15(16(21)22)19-14(20)10-18-9-13-12(3)7-6-8-17(13,4)5/h6-7,11,15,18H,8-10H2,1-5H3,(H,19,20)(H,21,22)/t15-/m0/s1 INCHIAUX=SOZJUQACKXOHQQ-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349167 SCANS=6140 52.569839 36496.765625 52.88266 40520.90625 52.933071 41381.808594 55.055248 65245.082031 57.05162 37112.789062 62.367661 40786.621094 72.081329 304651.15625 78.587112 48301.636719 82.253273 42680.550781 84.081337 5998021.0 91.054916 88119.351562 92.548737 69112.867188 92.553864 115774.070312 93.070328 782255.4375 96.081253 200900.71875 102.091667 527959.0 107.085876 654459.5 113.107559 4232293.5 118.086578 274574.46875 129.102142 533995.25 130.086258 10318146.0 133.58931 54604.152344 135.116714 2256920.5 135.154709 49766.164062 141.079193 194406.734375 141.102112 29181160.0 141.131699 83123.445312 157.097748 63447.265625 164.142929 116038.234375 169.096985 3754649.0 175.107468 737399.125 180.942932 57932.464844 187.072662 326415.875 187.079636 217853.4375 187.107544 38716708.0 187.142242 255437.0 309.216888 1196068.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349168 PEPMASS=331.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCC(=O)N[C@H](C(=O)O)C(C)C)C(C)(C)CC=C1 INCHI=InChI=1S/C17H28N2O3/c1-11(2)15(16(21)22)19-14(20)10-18-9-13-12(3)7-6-8-17(13,4)5/h6-7,11,15,18H,8-10H2,1-5H3,(H,19,20)(H,21,22)/t15-/m0/s1 INCHIAUX=SOZJUQACKXOHQQ-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349168 SCANS=6141 82.798431 2705.271729 88.039673 2236.101562 88.562241 2140.17627 92.549507 6978.838867 98.021133 4037.179443 102.201492 2362.904541 107.085907 5150.463379 110.021568 100693.34375 116.071053 4206.327637 119.085831 3768.88916 120.080719 7925.376953 120.088661 3138.099121 121.084297 6684.740234 121.101021 4652.242676 132.08046 3523.499512 135.116714 31447.933594 136.075378 2800.333252 137.095963 6954.220703 138.099274 3222.310791 140.067963 22608.164062 149.096024 2839.832031 154.159073 6945.831055 164.14389 2676.292969 165.090836 8622.676758 166.083847 3566.814209 166.095383 7067.565918 167.089615 9563.550781 182.128967 2947.592773 184.169037 5167.73584 185.172592 4158.563965 186.12619 4576.037598 186.175446 4086.244141 188.146622 182151.890625 196.944855 2432.850098 197.089493 71314.5 197.106567 4927.570312 200.164017 3172.326416 209.089493 514810.90625 214.089859 2960.511475 216.101807 6802.907715 232.130829 44993.355469 250.116745 2517.486816 256.079651 2608.231445 285.167755 4001.86499 285.215546 4442.526367 331.199188 724637.9375 331.246155 35854.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016349169 PEPMASS=290.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2cnc[nH]2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H23N3O2/c1-11-5-4-6-16(2,3)13(11)9-18-14(15(20)21)7-12-8-17-10-19-12/h4-5,8,10,14,18H,6-7,9H2,1-3H3,(H,17,19)(H,20,21) INCHIAUX=AQZRKMUNCRMTAV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349169 SCANS=6142 54.848011 14511.540039 54.984112 16543.566406 57.233521 14146.898438 57.8498 13382.620117 75.475143 15617.499023 79.055054 22505.158203 82.053467 33917.375 83.060913 63009.996094 91.054863 23112.693359 92.548378 34474.335938 92.553909 39145.289062 93.045174 34690.492188 93.070396 238553.296875 95.06086 625563.6875 97.076462 63741.625 105.070358 35903.640625 107.060829 219077.953125 107.085777 744445.3125 109.064003 54189.132812 110.071571 2863839.75 119.085709 40157.839844 124.068466 43774.949219 124.087029 6741507.0 135.11676 9067099.0 135.137985 62410.527344 156.04277 24488.794922 156.0504 81075.078125 156.076691 11995154.0 156.097229 48958.445312 156.103363 72978.992188 168.076599 4519216.0 244.205139 43389.332031 246.197205 19529.574219 248.170502 21383.904297 250.959091 18874.035156 290.185059 676392.5625 290.212128 253971.75 290.282715 49232.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016349170 PEPMASS=290.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2cnc[nH]2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H23N3O2/c1-11-5-4-6-16(2,3)13(11)9-18-14(15(20)21)7-12-8-17-10-19-12/h4-5,8,10,14,18H,6-7,9H2,1-3H3,(H,17,19)(H,20,21) INCHIAUX=AQZRKMUNCRMTAV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349170 SCANS=6143 53.119869 18659.369141 57.070721 18190.542969 62.655548 20756.101562 63.012852 22344.189453 66.207748 22212.560547 68.050018 30288.193359 74.702583 22108.0 75.24733 20670.787109 79.05484 46497.882812 81.045677 56353.277344 82.053436 92243.773438 83.060959 209537.78125 88.402832 21660.958984 89.602203 21108.009766 91.054497 144242.9375 92.553581 57485.667969 93.045242 77295.164062 93.070419 805693.9375 93.075089 16995.75 93.076332 26974.435547 95.048622 23997.865234 95.050682 35178.113281 95.060852 2585154.0 97.076431 254822.21875 105.07019 84868.539062 107.060699 863081.25 107.085831 2129179.5 109.063873 241280.3125 110.071571 7551172.5 112.087303 51493.820312 119.086014 122597.570312 123.117203 72472.125 124.068123 138343.015625 124.07193 93797.734375 124.087059 19675944.0 124.101601 113652.382812 124.105942 137956.953125 126.091713 29320.794922 128.070068 30185.052734 130.310349 23173.287109 133.031387 39528.878906 133.101257 34943.613281 135.095291 144406.25 135.099808 77116.179688 135.116791 19656780.0 135.138199 133174.46875 135.144211 45794.324219 137.095825 37441.109375 138.066391 36571.1875 144.10257 33827.351562 145.105225 43510.90625 150.058472 88253.679688 154.085999 39617.972656 155.042618 97535.421875 155.089386 48367.539062 156.043015 41819.921875 156.049835 176115.078125 156.055405 136710.171875 156.076706 23121448.0 156.097427 116881.15625 156.103378 148564.1875 168.046799 75814.546875 168.076614 10203173.0 168.106262 72319.734375 178.134033 30238.162109 199.950119 25164.849609 215.154648 35665.742188 244.180771 56775.21875 244.205353 58511.089844 246.196426 63797.851562 290.185272 1476396.75 290.212158 92645.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016349171 PEPMASS=312.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2cnc[nH]2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H23N3O2/c1-11-5-4-6-16(2,3)13(11)9-18-14(15(20)21)7-12-8-17-10-19-12/h4-5,8,10,14,18H,6-7,9H2,1-3H3,(H,17,19)(H,20,21) INCHIAUX=AQZRKMUNCRMTAV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349171 SCANS=6144 52.511471 4825.219727 59.061199 14341.05957 69.070572 5913.845215 71.11747 4992.002441 72.081444 9011.541016 81.07032 25375.048828 81.074677 6083.79834 82.073837 13559.413086 84.081398 32987.007812 92.551826 44612.882812 93.070213 22505.638672 95.085953 48682.507812 96.005882 8608.405273 96.089211 12024.94043 97.06514 12928.608398 102.037468 24832.783203 103.047302 5821.75293 105.042831 8525.397461 107.085861 73731.328125 109.101578 20501.144531 111.080788 17329.089844 113.107277 13879.745117 114.111519 7156.67041 116.070824 10668.706055 117.042511 19494.648438 118.032288 14521.577148 118.086052 28585.587891 121.101097 10423.943359 123.080513 14336.530273 123.1166 12270.344727 128.070587 10249.037109 129.102173 48196.667969 130.032608 14363.989258 130.086334 55447.121094 130.105545 23552.634766 131.089905 27877.408203 132.053757 33732.15625 132.062698 7369.621582 133.037216 398198.25 133.04509 5664.344727 133.06044 14196.205078 133.101501 11733.530273 134.068878 56214.816406 135.116745 449775.0 135.127533 12070.677734 136.119492 8671.365234 137.132095 57020.980469 138.135681 58818.972656 141.101974 108220.289062 142.066956 7269.528809 142.10553 79269.25 144.047623 10422.827148 146.068741 745110.25 146.080902 15883.69043 151.11113 10721.746094 153.127243 765481.8125 160.047821 18590.712891 160.095993 8665.912109 161.032135 13235.307617 162.610764 7010.072266 164.0793 9408.381836 166.158981 16163.558594 167.162125 20312.425781 169.097107 10594.859375 170.099915 9988.982422 172.080154 6804.493164 175.107483 56367.132812 176.110596 35564.503906 177.16301 6869.433105 178.025986 46890.890625 178.032669 26811.710938 178.058502 6336821.0 178.084305 43706.109375 178.09053 45700.105469 179.216446 12199.164062 187.091812 12198.043945 187.107407 125985.867188 188.111084 122080.710938 189.111938 17443.109375 190.058517 916606.4375 190.114716 10097.402344 195.154877 10302.555664 196.404724 6082.121582 197.11644 14366.31543 201.16246 7072.580566 208.206665 8217.021484 224.146835 83933.53125 224.199966 15922.412109 236.176239 15760.873047 241.191086 11924.134766 252.139709 10338.479492 254.186569 11488.058594 254.209854 43278.53125 259.204987 8434.044922 268.179657 9251.899414 277.216034 9361.150391 280.208984 7854.692871 294.115906 6907.005371 312.167389 1977162.625 312.216095 73429.828125 312.242981 33807.332031 312.362701 7917.575195 END IONS BEGIN IONS TITLE=CCMSLIB00016349172 PEPMASS=312.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2cnc[nH]2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H23N3O2/c1-11-5-4-6-16(2,3)13(11)9-18-14(15(20)21)7-12-8-17-10-19-12/h4-5,8,10,14,18H,6-7,9H2,1-3H3,(H,17,19)(H,20,21) INCHIAUX=AQZRKMUNCRMTAV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349172 SCANS=6145 60.056351 8386.094727 65.83139 6426.421387 70.065811 20029.630859 81.07058 11410.223633 84.081192 16733.744141 85.059174 4984.086426 85.084534 9210.415039 92.549988 20679.025391 92.555611 10331.649414 93.070412 18297.015625 95.085983 9937.488281 97.064377 5799.897949 107.085838 50596.1875 109.101433 5911.476562 112.08712 22230.806641 113.090462 10795.269531 114.102791 23107.0 115.106209 13587.78418 116.070709 34799.339844 117.04229 18765.027344 117.074226 8763.248047 117.50486 7080.878418 123.116669 8613.167969 124.086609 10456.173828 128.070877 44738.730469 129.073868 16683.382812 130.097305 16841.523438 132.053497 40112.023438 132.062225 5253.963379 133.037231 527133.5625 133.045044 8251.474609 133.060974 16561.361328 133.101028 22264.943359 133.110672 5844.608398 134.068954 79513.960938 135.106049 8781.78125 135.116776 424493.25 135.127472 13511.428711 137.132278 20120.550781 138.135834 23477.318359 143.129379 7770.501465 145.061737 6611.774902 146.068756 1303215.75 151.111298 9783.584961 152.002838 6078.51123 158.092148 35512.378906 159.095245 17930.1875 160.047729 26506.921875 161.032394 12022.289062 162.058014 13605.151367 163.061661 9075.726562 164.078979 27828.664062 175.118973 77816.695312 176.122833 43318.226562 177.121796 6699.146484 177.990173 9375.15332 178.008057 10388.523438 178.026047 48734.195312 178.032745 29405.082031 178.058517 6539849.5 178.084381 40873.457031 178.090805 47975.328125 178.108871 8668.21582 182.503616 5868.257812 190.058517 1460466.375 208.181152 12172.453125 219.085037 7582.467773 236.174667 17984.833984 241.191071 7826.814941 253.097412 7912.241699 253.199478 13902.359375 254.186264 21267.96875 266.241547 8184.23584 268.178223 22761.970703 294.153931 11926.586914 294.235565 15358.817383 312.167633 2633533.25 312.244202 316359.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349173 PEPMASS=252.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@H]2CCSC2=O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H21NOS/c1-10-5-4-7-14(2,3)11(10)9-15-12-6-8-17-13(12)16/h4-5,12,15H,6-9H2,1-3H3/t12-/m0/s1 INCHIAUX=WDHRLOIMFGORAD-LBPRGKRZSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349173 SCANS=6146 56.050228 332399.34375 57.63966 22682.896484 70.066101 48136.292969 72.081573 160211.8125 80.154938 25001.820312 81.070427 257892.09375 82.582611 27118.021484 84.076202 48058.625 84.081352 903203.5 85.074173 25388.839844 90.038147 36461.042969 91.054588 53454.070312 92.550072 100093.820312 93.07032 417522.40625 95.060669 42714.910156 95.085983 209018.65625 100.075974 174594.96875 101.542236 43899.527344 102.023483 196099.5625 102.026428 162924.1875 102.037567 25660302.0 102.048897 132696.5 102.051582 187064.953125 102.055763 54113.882812 102.086487 19292.638672 102.091637 1166833.625 102.098557 51205.328125 102.536339 51345.925781 105.07045 43637.875 107.085747 919561.0 109.101044 27363.880859 111.842171 25663.818359 116.070824 339624.78125 118.032227 104795.945312 118.08638 488322.21875 119.085632 49048.410156 123.116722 63195.84375 126.091347 64124.988281 128.070633 2484883.75 129.074295 73573.4375 129.319321 40805.238281 130.011871 102204.546875 130.015976 70497.539062 130.032104 14297818.0 130.05217 97272.398438 130.058243 37527.449219 130.078323 100483.585938 130.086212 4935573.0 130.750717 36050.496094 132.081696 27046.443359 133.101151 45244.777344 135.095215 40049.320312 135.116745 7466544.0 135.137939 42266.585938 136.119537 26218.333984 137.123581 51996.5625 137.132401 668855.1875 138.924545 26998.669922 168.083755 58680.378906 178.56868 31804.210938 182.932205 31433.462891 190.133026 43141.695312 196.078247 158936.0 206.12886 64877.628906 208.144241 110674.234375 218.246933 25491.255859 224.147675 135436.921875 252.141174 1087599.75 252.171295 19788.767578 252.194962 1427501.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349174 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H27NO2/c1-6-11(2)14(15(18)19)17-10-13-12(3)8-7-9-16(13,4)5/h7-8,11,14,17H,6,9-10H2,1-5H3,(H,18,19)/t11-,14-/m0/s1 INCHIAUX=DVTGFUUUQOBFMX-FZMZJTMJSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349174 SCANS=6147 53.680592 51649.390625 56.050308 44694.476562 61.604622 49769.960938 62.86198 41511.800781 69.070557 409342.5625 74.577026 45412.09375 79.05439 68009.460938 86.096962 753024.3125 88.035332 34279.527344 88.039841 2273262.75 91.05484 111718.335938 92.550667 224562.09375 93.070351 776319.625 95.086037 59274.125 98.096848 7897346.0 107.080299 38494.609375 107.0858 1930921.0 116.052719 167343.71875 116.107193 8931326.0 117.069633 53617.316406 119.085747 141083.5 126.944328 47372.609375 128.070908 133815.875 130.086105 48249.164062 132.101929 2045413.375 135.095352 164779.84375 135.11676 21233476.0 144.049667 91580.820312 144.078262 289463.625 144.083115 206815.421875 144.101822 38178304.0 144.120728 192464.046875 144.125305 263996.6875 144.132111 96941.585938 230.120758 61080.785156 266.211121 680144.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349175 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H27NO2/c1-6-11(2)14(15(18)19)17-10-13-12(3)8-7-9-16(13,4)5/h7-8,11,14,17H,6,9-10H2,1-5H3,(H,18,19)/t11-,14-/m0/s1 INCHIAUX=DVTGFUUUQOBFMX-FZMZJTMJSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349175 SCANS=6148 50.377251 9704.518555 51.35516 9815.263672 55.055229 13576.263672 56.050369 13644.994141 56.913219 9282.75 58.177052 10252.398438 63.009201 9270.681641 69.070679 72803.632812 70.065887 33145.773438 70.898422 11793.082031 79.054779 16427.900391 81.070396 15827.75293 86.09697 352662.375 88.039886 455892.0625 91.054741 53547.789062 92.551758 16512.71875 93.070381 313600.28125 95.049553 23057.423828 95.085838 26335.8125 95.128448 11523.402344 98.096832 1476105.0 100.076187 15022.18457 102.037468 39508.183594 104.053093 20855.205078 105.070229 51033.375 107.08033 13349.400391 107.0858 769310.0625 109.064194 12780.881836 109.10173 70744.007812 116.053093 448694.15625 116.070801 97328.726562 116.107178 1683488.5 117.07016 193733.75 119.085602 81061.773438 121.101463 47049.558594 127.757584 13473.399414 128.070648 191742.1875 130.032227 31167.505859 130.086578 15279.771484 132.047729 57852.089844 132.080856 26826.8125 132.093765 10376.522461 132.101852 726472.75 133.101135 67883.40625 135.095352 52007.976562 135.099976 45373.308594 135.116745 7423078.5 135.134033 30857.144531 135.138092 52668.621094 137.0961 12324.037109 140.143768 14219.183594 144.036346 10415.746094 144.04776 325407.03125 144.078171 62933.34375 144.083038 36768.234375 144.101791 6753754.0 144.125397 44996.511719 148.042435 13862.143555 149.095947 53043.714844 150.091446 13887.536133 151.111404 39050.0 165.114838 76197.585938 174.058472 16109.277344 178.084167 11922.923828 182.063568 69441.554688 215.529953 11814.017578 217.880661 11496.585938 220.168106 17706.496094 220.180161 16028.93457 222.197357 17300.685547 225.110306 19205.904297 230.120667 22048.734375 238.126663 60299.125 248.109879 23925.023438 266.118896 209325.375 266.145203 33123.171875 266.175842 334228.0 266.211945 149310.703125 266.255981 23066.640625 274.438873 12935.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016349176 PEPMASS=281.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Safranal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCCN)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N2O2/c1-12-7-6-9-16(2,3)13(12)11-18-14(15(19)20)8-4-5-10-17/h6-7,14,18H,4-5,8-11,17H2,1-3H3,(H,19,20) INCHIAUX=ZVPGYDAWJSFODO-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349176 SCANS=6149 51.01265 2547.556641 54.376789 2360.68457 65.039513 3148.164307 68.050201 5330.830566 70.06591 26212.931641 77.029572 2483.07373 77.262848 2338.010986 80.951057 3029.441895 82.065628 6004.472656 84.044991 39868.996094 84.076149 6470.21582 84.081337 197408.375 90.250008 2457.721191 91.054947 9645.889648 93.070381 64278.402344 96.044769 4281.65332 96.08136 8507.77832 98.090286 3919.73584 98.096817 124148.28125 98.103447 2546.081787 101.071541 8195.912109 102.055183 3916.00708 105.070328 9513.323242 107.0858 191856.390625 107.093353 5559.522461 107.096626 4099.253906 110.071747 2837.486328 112.087463 3056.254639 113.071152 20705.255859 113.107391 3717.982666 114.055183 119745.953125 114.061447 1948.237671 114.091507 30230.080078 115.086929 4794.914062 116.070557 7319.449707 117.63044 2795.920898 119.086014 12484.706055 120.663406 2418.338379 121.100777 3445.440918 128.070633 132900.578125 128.078644 2611.485107 129.102325 22773.785156 130.049881 321460.96875 130.057465 5107.864258 130.065369 7309.964844 130.086243 289945.1875 130.094025 3580.772217 131.081039 6990.971191 133.101974 2863.2854 135.095276 15459.462891 135.099533 9593.698242 135.116745 2241528.25 135.133774 16114.615234 135.138062 18097.951172 135.143677 5430.138184 136.120346 3426.112793 141.10199 4604.375 142.04985 199791.703125 142.061661 5672.581055 142.086136 716190.25 142.109116 4423.663086 147.076279 258357.203125 147.086014 3346.942871 147.112625 387954.84375 149.096146 2726.497803 156.077164 4131.59082 157.079498 2841.240967 159.076263 390857.03125 159.090714 5136.674316 159.112549 346547.5 160.059784 7185.353516 170.211761 2576.249512 177.110275 4993.85498 190.350815 3076.092285 225.562851 2560.647705 235.196304 4307.053711 237.214584 4686.858887 281.136169 3516.223145 281.188171 24927.224609 281.225433 82250.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016349177 PEPMASS=281.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Safranal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCCN)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N2O2/c1-12-7-6-9-16(2,3)13(12)11-18-14(15(19)20)8-4-5-10-17/h6-7,14,18H,4-5,8-11,17H2,1-3H3,(H,19,20) INCHIAUX=ZVPGYDAWJSFODO-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349177 SCANS=6150 56.05011 9295.107422 67.21714 4798.882812 69.069778 6013.946289 70.065781 34515.332031 72.080978 6811.950195 82.06543 19377.505859 84.044884 30558.646484 84.081383 716420.5 84.086258 18689.943359 86.096939 6414.375488 91.054413 17552.982422 92.552254 8280.183594 93.070457 114564.21875 96.081352 30237.472656 96.136093 5985.490234 98.096863 511266.78125 105.070038 13966.316406 107.085854 341518.1875 107.096603 8709.061523 109.064072 7017.148438 110.070847 5998.163086 113.071007 21774.101562 113.107323 21198.572266 114.055183 114159.648438 114.091637 69084.117188 116.070557 13681.420898 119.085403 19704.123047 128.017227 6371.876465 128.070648 301816.03125 129.102234 52377.203125 130.049927 211575.75 130.086288 676482.3125 130.094269 5003.883789 135.095215 28373.546875 135.116791 4041283.75 135.137924 30569.886719 141.102921 10456.520508 142.049988 199977.859375 142.086212 1953517.375 145.06105 8582.475586 147.076508 71001.546875 147.112686 1069948.375 148.640686 7049.330078 156.077805 10968.336914 159.076431 396173.46875 159.090454 13991.597656 159.112671 1175498.625 160.060745 7290.376465 172.120911 6253.337891 226.965347 7842.921387 235.199371 15116.116211 281.155426 22223.533203 281.18634 12874.435547 281.22406 274875.09375 285.63562 6779.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016349178 PEPMASS=281.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Safranal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCCN)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N2O2/c1-12-7-6-9-16(2,3)13(12)11-18-14(15(19)20)8-4-5-10-17/h6-7,14,18H,4-5,8-11,17H2,1-3H3,(H,19,20) INCHIAUX=ZVPGYDAWJSFODO-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349178 SCANS=6151 53.694599 2052.10498 59.2342 1915.038208 59.87664 2067.969727 70.065804 7567.445312 71.98278 6168.534668 73.937798 2861.270996 79.055023 2303.312012 82.065498 6016.587891 82.196037 2252.475342 84.081352 245218.96875 84.085327 4210.449219 86.015419 18991.832031 87.018333 3879.963867 89.913483 2137.221924 90.97715 2587.92627 91.054832 9751.742188 91.535767 2534.325928 92.553413 2975.330811 93.070374 36612.546875 96.081444 6252.186035 98.09021 5329.314941 98.09684 184251.4375 98.1035 3209.37915 105.069962 2480.044434 107.085823 108321.09375 113.107513 14889.418945 114.091721 9879.461914 119.08564 7575.246582 128.070648 94931.585938 128.080307 4713.086426 129.102417 14372.844727 130.086288 266787.71875 135.095337 10956.551758 135.099655 7996.246094 135.11676 1521331.75 135.138062 10559.588867 142.086182 359486.5625 147.11264 433721.46875 159.112656 434775.21875 176.065811 18248.296875 177.069138 35234.820312 192.565292 2497.739014 199.693726 2196.844727 199.959198 2417.156006 241.120819 3348.893311 281.222076 89506.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349179 PEPMASS=281.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Safranal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N2O2/c1-12-7-6-9-16(2,3)13(12)11-18-10-5-4-8-14(17)15(19)20/h6-7,14,18H,4-5,8-11,17H2,1-3H3,(H,19,20) INCHIAUX=GZJTUTDEWXVYMZ-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349179 SCANS=6152 51.01265 2547.556641 54.376789 2360.68457 65.039513 3148.164307 68.050201 5330.830566 70.06591 26212.931641 77.029572 2483.07373 77.262848 2338.010986 80.951057 3029.441895 82.065628 6004.472656 84.044991 39868.996094 84.076149 6470.21582 84.081337 197408.375 90.250008 2457.721191 91.054947 9645.889648 93.070381 64278.402344 96.044769 4281.65332 96.08136 8507.77832 98.090286 3919.73584 98.096817 124148.28125 98.103447 2546.081787 101.071541 8195.912109 102.055183 3916.00708 105.070328 9513.323242 107.0858 191856.390625 107.093353 5559.522461 107.096626 4099.253906 110.071747 2837.486328 112.087463 3056.254639 113.071152 20705.255859 113.107391 3717.982666 114.055183 119745.953125 114.061447 1948.237671 114.091507 30230.080078 115.086929 4794.914062 116.070557 7319.449707 117.63044 2795.920898 119.086014 12484.706055 120.663406 2418.338379 121.100777 3445.440918 128.070633 132900.578125 128.078644 2611.485107 129.102325 22773.785156 130.049881 321460.96875 130.057465 5107.864258 130.065369 7309.964844 130.086243 289945.1875 130.094025 3580.772217 131.081039 6990.971191 133.101974 2863.2854 135.095276 15459.462891 135.099533 9593.698242 135.116745 2241528.25 135.133774 16114.615234 135.138062 18097.951172 135.143677 5430.138184 136.120346 3426.112793 141.10199 4604.375 142.04985 199791.703125 142.061661 5672.581055 142.086136 716190.25 142.109116 4423.663086 147.076279 258357.203125 147.086014 3346.942871 147.112625 387954.84375 149.096146 2726.497803 156.077164 4131.59082 157.079498 2841.240967 159.076263 390857.03125 159.090714 5136.674316 159.112549 346547.5 160.059784 7185.353516 170.211761 2576.249512 177.110275 4993.85498 190.350815 3076.092285 225.562851 2560.647705 235.196304 4307.053711 237.214584 4686.858887 281.136169 3516.223145 281.188171 24927.224609 281.225433 82250.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016349180 PEPMASS=281.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Safranal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N2O2/c1-12-7-6-9-16(2,3)13(12)11-18-10-5-4-8-14(17)15(19)20/h6-7,14,18H,4-5,8-11,17H2,1-3H3,(H,19,20) INCHIAUX=GZJTUTDEWXVYMZ-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349180 SCANS=6153 56.05011 9295.107422 67.21714 4798.882812 69.069778 6013.946289 70.065781 34515.332031 72.080978 6811.950195 82.06543 19377.505859 84.044884 30558.646484 84.081383 716420.5 84.086258 18689.943359 86.096939 6414.375488 91.054413 17552.982422 92.552254 8280.183594 93.070457 114564.21875 96.081352 30237.472656 96.136093 5985.490234 98.096863 511266.78125 105.070038 13966.316406 107.085854 341518.1875 107.096603 8709.061523 109.064072 7017.148438 110.070847 5998.163086 113.071007 21774.101562 113.107323 21198.572266 114.055183 114159.648438 114.091637 69084.117188 116.070557 13681.420898 119.085403 19704.123047 128.017227 6371.876465 128.070648 301816.03125 129.102234 52377.203125 130.049927 211575.75 130.086288 676482.3125 130.094269 5003.883789 135.095215 28373.546875 135.116791 4041283.75 135.137924 30569.886719 141.102921 10456.520508 142.049988 199977.859375 142.086212 1953517.375 145.06105 8582.475586 147.076508 71001.546875 147.112686 1069948.375 148.640686 7049.330078 156.077805 10968.336914 159.076431 396173.46875 159.090454 13991.597656 159.112671 1175498.625 160.060745 7290.376465 172.120911 6253.337891 226.965347 7842.921387 235.199371 15116.116211 281.155426 22223.533203 281.18634 12874.435547 281.22406 274875.09375 285.63562 6779.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016349181 PEPMASS=281.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Safranal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H28N2O2/c1-12-7-6-9-16(2,3)13(12)11-18-10-5-4-8-14(17)15(19)20/h6-7,14,18H,4-5,8-11,17H2,1-3H3,(H,19,20) INCHIAUX=GZJTUTDEWXVYMZ-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349181 SCANS=6154 53.694599 2052.10498 59.2342 1915.038208 59.87664 2067.969727 70.065804 7567.445312 71.98278 6168.534668 73.937798 2861.270996 79.055023 2303.312012 82.065498 6016.587891 82.196037 2252.475342 84.081352 245218.96875 84.085327 4210.449219 86.015419 18991.832031 87.018333 3879.963867 89.913483 2137.221924 90.97715 2587.92627 91.054832 9751.742188 91.535767 2534.325928 92.553413 2975.330811 93.070374 36612.546875 96.081444 6252.186035 98.09021 5329.314941 98.09684 184251.4375 98.1035 3209.37915 105.069962 2480.044434 107.085823 108321.09375 113.107513 14889.418945 114.091721 9879.461914 119.08564 7575.246582 128.070648 94931.585938 128.080307 4713.086426 129.102417 14372.844727 130.086288 266787.71875 135.095337 10956.551758 135.099655 7996.246094 135.11676 1521331.75 135.138062 10559.588867 142.086182 359486.5625 147.11264 433721.46875 159.112656 434775.21875 176.065811 18248.296875 177.069138 35234.820312 192.565292 2497.739014 199.693726 2196.844727 199.959198 2417.156006 241.120819 3348.893311 281.222076 89506.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349182 PEPMASS=284.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C15H25NO2S/c1-11-6-5-8-15(2,3)12(11)10-16-13(14(17)18)7-9-19-4/h5-6,13,16H,7-10H2,1-4H3,(H,17,18)/t13-/m0/s1 INCHIAUX=WMTNXYKGTZJVAQ-ZDUSSCGKSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349182 SCANS=6155 51.00864 44086.761719 56.050499 158056.6875 57.070709 66410.070312 61.01144 86813.625 73.011429 57114.160156 79.055077 136693.34375 80.096603 46440.296875 84.013229 50113.957031 88.040001 82667.0 90.037727 797670.5625 91.054871 211982.65625 92.548714 75823.703125 92.553741 130539.210938 93.070374 1842881.75 95.462929 53152.542969 102.037582 7629376.5 102.049133 50722.75 102.055321 1989284.125 104.053223 130275.492188 105.070572 185588.203125 107.080177 73893.3125 107.085831 3924461.75 109.101547 221132.421875 114.055283 596713.875 114.49762 50421.945312 116.053261 324869.5625 118.023888 101672.671875 118.032318 2630176.25 119.085777 209251.875 121.101357 80965.875 121.906929 53623.9375 123.116859 67137.882812 128.619537 58843.179688 130.032166 2981018.0 130.042084 75471.070312 132.047516 286955.8125 134.063293 1195168.875 135.089127 93360.414062 135.095367 326174.46875 135.10022 187386.578125 135.116776 42521376.0 135.138092 278108.59375 135.150452 81102.195312 137.096436 91852.203125 139.112228 134434.40625 141.09404 54768.617188 144.039169 40788.589844 144.047684 1685639.25 144.340637 62231.132812 149.132935 55601.707031 150.058334 314604.375 150.127518 78966.671875 151.136047 300020.78125 158.064346 65395.683594 162.058167 14903068.0 167.142975 676828.3125 168.083786 270758.875 178.158844 101813.15625 183.296417 54730.039062 184.079147 197732.21875 189.738785 51686.066406 196.079391 136683.078125 210.058334 363509.28125 224.111008 642620.875 224.146179 1433715.375 252.141449 4065020.25 252.16806 125739.867188 256.17215 106529.007812 266.120392 170214.171875 266.156494 394675.4375 284.131775 233544.3125 284.16684 1519837.625 284.219574 126508.90625 302.914642 59531.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016349183 PEPMASS=284.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C15H25NO2S/c1-11-6-5-8-15(2,3)12(11)10-16-13(14(17)18)7-9-19-4/h5-6,13,16H,7-10H2,1-4H3,(H,17,18)/t13-/m0/s1 INCHIAUX=WMTNXYKGTZJVAQ-ZDUSSCGKSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349183 SCANS=6156 54.89241 52205.929688 56.05048 119157.46875 61.011631 134464.984375 62.141701 47912.339844 72.081291 352937.15625 75.027 214573.59375 79.054817 126399.007812 84.081329 389873.4375 87.618027 61052.289062 88.022247 94095.4375 88.028557 282948.34375 88.039833 58966836.0 88.051277 454083.125 91.05468 186072.90625 92.553558 80020.546875 93.070343 1463641.75 93.075417 34459.050781 94.376404 64303.863281 102.055313 249280.78125 102.091591 466681.34375 104.053131 825498.125 105.069893 125251.210938 107.08577 3111805.25 107.093193 106964.039062 109.10154 91460.90625 114.055031 147276.734375 116.052803 565214.1875 118.086304 1689982.5 119.085609 2194985.5 121.211983 57954.835938 123.779419 74669.296875 125.280609 59726.832031 130.086197 2460461.0 131.605133 58558.847656 133.031708 1459557.25 134.063141 266444.40625 135.116699 28896348.0 135.137894 233448.296875 141.845032 70513.75 144.047455 107703.617188 150.045685 101089.671875 150.058167 2994981.75 150.067551 62708.875 151.13559 69620.664062 162.029907 348885.90625 162.035477 256750.703125 162.05806 51401232.0 162.080475 322257.75 162.086166 424359.71875 162.093597 115820.054688 167.142914 66604.695312 252.19548 810216.0 284.167145 669181.0625 284.220978 1216123.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349184 PEPMASS=306.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C15H25NO2S/c1-11-6-5-8-15(2,3)12(11)10-16-13(14(17)18)7-9-19-4/h5-6,13,16H,7-10H2,1-4H3,(H,17,18)/t13-/m0/s1 INCHIAUX=WMTNXYKGTZJVAQ-ZDUSSCGKSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349184 SCANS=6157 81.045227 2285.176758 81.070137 9347.324219 83.060768 4617.714844 83.280403 2104.927246 88.039452 3256.748779 91.054451 4993.013672 92.047546 3003.68042 92.549294 3025.313477 93.070396 24422.433594 94.065231 3929.939941 95.049187 3724.950684 95.060806 36611.242188 95.085861 5129.303711 97.075951 3758.0625 97.101311 4287.787109 100.112587 4586.533203 105.069992 6876.492188 107.060547 9295.348633 107.079041 4765.516602 107.085838 75048.648438 107.978813 2557.223389 109.10096 3323.956055 110.071152 10452.395508 112.086937 3712.25708 119.085297 4146.148926 120.081047 7546.536133 120.092827 2522.397949 121.064339 4304.401855 123.116692 18388.728516 124.087029 253526.375 127.018723 5576.080078 131.396683 2565.607422 132.080963 20954.585938 133.101181 72017.867188 135.11676 624167.75 137.132812 2445.823975 140.0504 10316.272461 151.1474 3204.591553 152.068115 26518.25 155.013 4439.460449 155.062332 5809.445801 156.076599 11398.586914 158.062836 2538.761475 162.12767 10044.763672 166.08609 7406.794434 166.569229 2521.931641 168.076584 143402.46875 168.09108 3055.774658 172.010117 9220.520508 172.04007 1285550.75 178.086594 10257.06543 182.09227 5945.050781 184.040146 60632.042969 188.118011 36605.535156 202.158829 40018.226562 218.154572 5079.11084 238.502548 2666.72583 244.18042 32491.228516 246.122574 2969.879395 246.148544 109099.796875 258.214539 8273.80957 260.175873 8115.88623 260.201813 47845.464844 260.237854 27117.230469 262.191284 29818.337891 262.216187 2665.295898 274.179169 3425.021729 288.169373 13120.724609 288.197235 27515.441406 304.217712 3866.736328 306.11145 6398.647461 306.151886 185057.484375 306.207733 450568.21875 306.241791 43572.796875 306.281586 11229.393555 END IONS BEGIN IONS TITLE=CCMSLIB00016349185 PEPMASS=267.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCN)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-13(14(18)19)7-5-9-16/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=LXNXTSIUFPSZKD-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349185 SCANS=6158 56.050461 61032.808594 58.06562 21910.933594 60.288311 15933.876953 64.396927 16032.078125 67.226967 16732.71875 69.765709 16726.458984 70.065842 276037.53125 72.045151 23861.556641 79.055099 35137.773438 84.045013 1311236.0 84.08136 244496.671875 85.870003 19840.390625 86.024261 521648.84375 87.055923 544901.5625 88.039833 60266.953125 90.037292 18322.697266 91.054817 24816.207031 93.070343 276999.84375 99.008453 28310.736328 99.055733 846924.4375 99.091843 23057.691406 100.039749 679450.75 100.045311 15818.649414 100.076157 89471.953125 101.071327 417537.625 102.055496 115924.125 105.070343 46910.835938 107.085823 701590.5625 114.055183 424893.59375 115.086983 218337.765625 116.03434 68307.71875 116.070877 842372.625 117.066101 1744116.25 117.072937 41480.84375 119.08577 41025.246094 127.05024 353922.65625 127.086418 174530.953125 128.034317 2514147.25 128.070648 1251769.5 133.050476 24636.640625 133.060822 864807.5625 133.087021 33004.058594 133.097076 811587.875 134.104401 41712.179688 135.116791 8106391.5 135.138092 50222.707031 138.052689 63540.890625 139.044235 20127.40625 145.010849 25059.673828 145.023026 31819.884766 145.036942 151054.890625 145.06073 20595470.0 145.084885 120078.6875 145.097046 1171010.5 146.044098 30579.34375 150.058029 57648.144531 162.054535 28730.585938 267.170227 321593.9375 267.206451 324726.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016349186 PEPMASS=267.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCN)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-13(14(18)19)7-5-9-16/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=LXNXTSIUFPSZKD-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349186 SCANS=6159 52.117729 1880.278198 53.43306 1678.32373 67.206718 1730.179932 70.065849 27315.753906 83.340843 2014.46167 84.081444 19656.576172 90.976967 1926.277832 92.549141 5003.160156 92.554771 4127.371582 93.070213 10933.460938 100.07592 8588.283203 107.085777 35734.453125 114.05529 40724.457031 115.086769 33245.007812 116.07077 92047.578125 119.085274 2979.96167 127.086739 14492.333008 128.070618 115615.5625 128.080353 4322.680664 133.086945 4800.761719 133.097092 106104.179688 135.095551 3799.301025 135.11676 525270.75 145.097061 127935.84375 183.750641 2611.253906 212.531174 2164.514893 258.290039 2273.548584 267.128265 10473.048828 267.15744 4253.135742 267.206024 58708.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016349187 PEPMASS=267.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCN)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-13(14(18)19)7-5-9-16/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=LXNXTSIUFPSZKD-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349187 SCANS=6160 50.1875 1792.454224 52.29652 1816.742432 56.69017 2216.315674 58.86422 1963.665405 61.460239 2077.470215 70.061974 4009.035645 70.065849 97776.15625 70.068817 1301.693115 72.081398 3832.093262 82.065659 6553.557617 84.076286 2693.244385 84.081383 77050.320312 84.085358 1647.444336 91.054893 4768.807129 92.547523 3675.9021 92.553917 10259.042969 93.070312 29483.988281 98.98436 2323.760742 99.091911 7372.890625 100.076103 29467.3125 105.070358 4328.358398 107.078979 4955.321289 107.085838 69311.757812 107.093231 3640.026855 114.055206 143906.390625 115.086861 64795.558594 116.070824 264932.15625 119.085518 4475.964844 127.086639 35489.46875 128.070633 392608.21875 133.097122 204056.046875 133.10762 2963.869141 135.116776 1131542.0 135.138016 8907.430664 137.096527 2363.367676 145.060745 4844.279297 145.097046 533972.25 151.110886 2539.625977 152.143753 3510.48291 162.064209 3575.076904 163.052048 2718.592285 180.073334 4347.660645 208.130264 3834.284424 224.027847 2857.261963 228.082443 4135.0 249.167099 4687.499023 267.126801 3428.303223 267.183929 7071.72168 267.206329 173015.765625 267.235992 5801.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016349188 PEPMASS=289.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCCN)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-13(14(18)19)7-5-9-16/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=LXNXTSIUFPSZKD-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349188 SCANS=6161 65.512909 2056.041992 66.131393 1698.554565 71.982567 10114.199219 72.918823 2125.473633 85.019028 15703.886719 90.977158 248832.5625 90.981987 2776.955078 92.551903 2875.302002 93.070267 3168.48877 102.462631 1992.997925 106.062866 13993.041016 107.085739 10917.919922 135.116745 144255.4375 135.127411 5294.649414 136.036835 11593.258789 137.068222 14561.716797 138.052383 189629.984375 150.052429 64704.058594 155.043488 2761.390625 155.078934 277786.0625 158.963943 189665.890625 158.974335 2945.343018 167.078949 114600.546875 167.093445 3410.157227 207.956665 11349.451172 210.04982 3564.841797 220.993164 3182.625488 226.951065 39327.894531 245.993195 2420.431152 248.136871 4254.934082 271.178833 3101.843018 272.161163 4137.262207 289.188171 300974.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349189 PEPMASS=267.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-9-5-7-13(16)14(18)19/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=MHEFTTUYDDUABP-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349189 SCANS=6162 56.050461 61032.808594 58.06562 21910.933594 60.288311 15933.876953 64.396927 16032.078125 67.226967 16732.71875 69.765709 16726.458984 70.065842 276037.53125 72.045151 23861.556641 79.055099 35137.773438 84.045013 1311236.0 84.08136 244496.671875 85.870003 19840.390625 86.024261 521648.84375 87.055923 544901.5625 88.039833 60266.953125 90.037292 18322.697266 91.054817 24816.207031 93.070343 276999.84375 99.008453 28310.736328 99.055733 846924.4375 99.091843 23057.691406 100.039749 679450.75 100.045311 15818.649414 100.076157 89471.953125 101.071327 417537.625 102.055496 115924.125 105.070343 46910.835938 107.085823 701590.5625 114.055183 424893.59375 115.086983 218337.765625 116.03434 68307.71875 116.070877 842372.625 117.066101 1744116.25 117.072937 41480.84375 119.08577 41025.246094 127.05024 353922.65625 127.086418 174530.953125 128.034317 2514147.25 128.070648 1251769.5 133.050476 24636.640625 133.060822 864807.5625 133.087021 33004.058594 133.097076 811587.875 134.104401 41712.179688 135.116791 8106391.5 135.138092 50222.707031 138.052689 63540.890625 139.044235 20127.40625 145.010849 25059.673828 145.023026 31819.884766 145.036942 151054.890625 145.06073 20595470.0 145.084885 120078.6875 145.097046 1171010.5 146.044098 30579.34375 150.058029 57648.144531 162.054535 28730.585938 267.170227 321593.9375 267.206451 324726.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016349190 PEPMASS=267.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-9-5-7-13(16)14(18)19/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=MHEFTTUYDDUABP-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349190 SCANS=6163 52.117729 1880.278198 53.43306 1678.32373 67.206718 1730.179932 70.065849 27315.753906 83.340843 2014.46167 84.081444 19656.576172 90.976967 1926.277832 92.549141 5003.160156 92.554771 4127.371582 93.070213 10933.460938 100.07592 8588.283203 107.085777 35734.453125 114.05529 40724.457031 115.086769 33245.007812 116.07077 92047.578125 119.085274 2979.96167 127.086739 14492.333008 128.070618 115615.5625 128.080353 4322.680664 133.086945 4800.761719 133.097092 106104.179688 135.095551 3799.301025 135.11676 525270.75 145.097061 127935.84375 183.750641 2611.253906 212.531174 2164.514893 258.290039 2273.548584 267.128265 10473.048828 267.15744 4253.135742 267.206024 58708.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016349191 PEPMASS=267.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-9-5-7-13(16)14(18)19/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=MHEFTTUYDDUABP-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349191 SCANS=6164 50.1875 1792.454224 52.29652 1816.742432 56.69017 2216.315674 58.86422 1963.665405 61.460239 2077.470215 70.061974 4009.035645 70.065849 97776.15625 70.068817 1301.693115 72.081398 3832.093262 82.065659 6553.557617 84.076286 2693.244385 84.081383 77050.320312 84.085358 1647.444336 91.054893 4768.807129 92.547523 3675.9021 92.553917 10259.042969 93.070312 29483.988281 98.98436 2323.760742 99.091911 7372.890625 100.076103 29467.3125 105.070358 4328.358398 107.078979 4955.321289 107.085838 69311.757812 107.093231 3640.026855 114.055206 143906.390625 115.086861 64795.558594 116.070824 264932.15625 119.085518 4475.964844 127.086639 35489.46875 128.070633 392608.21875 133.097122 204056.046875 133.10762 2963.869141 135.116776 1131542.0 135.138016 8907.430664 137.096527 2363.367676 145.060745 4844.279297 145.097046 533972.25 151.110886 2539.625977 152.143753 3510.48291 162.064209 3575.076904 163.052048 2718.592285 180.073334 4347.660645 208.130264 3834.284424 224.027847 2857.261963 228.082443 4135.0 249.167099 4687.499023 267.126801 3428.303223 267.183929 7071.72168 267.206329 173015.765625 267.235992 5801.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016349192 PEPMASS=289.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCC(N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N2O2/c1-11-6-4-8-15(2,3)12(11)10-17-9-5-7-13(16)14(18)19/h4,6,13,17H,5,7-10,16H2,1-3H3,(H,18,19) INCHIAUX=MHEFTTUYDDUABP-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349192 SCANS=6165 65.512909 2056.041992 66.131393 1698.554565 71.982567 10114.199219 72.918823 2125.473633 85.019028 15703.886719 90.977158 248832.5625 90.981987 2776.955078 92.551903 2875.302002 93.070267 3168.48877 102.462631 1992.997925 106.062866 13993.041016 107.085739 10917.919922 135.116745 144255.4375 135.127411 5294.649414 136.036835 11593.258789 137.068222 14561.716797 138.052383 189629.984375 150.052429 64704.058594 155.043488 2761.390625 155.078934 277786.0625 158.963943 189665.890625 158.974335 2945.343018 167.078949 114600.546875 167.093445 3410.157227 207.956665 11349.451172 210.04982 3564.841797 220.993164 3182.625488 226.951065 39327.894531 245.993195 2420.431152 248.136871 4254.934082 271.178833 3101.843018 272.161163 4137.262207 289.188171 300974.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349193 PEPMASS=300.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2ccccc2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H25NO2/c1-14-8-7-11-19(2,3)16(14)13-20-17(18(21)22)12-15-9-5-4-6-10-15/h4-10,17,20H,11-13H2,1-3H3,(H,21,22) INCHIAUX=NJFSOQXJLPAIQP-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349193 SCANS=6166 53.039421 88621.898438 55.055149 141229.171875 57.070808 241430.46875 65.039612 98823.03125 65.822769 72545.695312 77.039558 338239.84375 79.054787 814640.75 81.070488 153794.203125 84.081352 124526.351562 84.095612 103105.296875 88.040176 134880.546875 90.34671 77656.484375 91.054581 1430797.5 91.060143 121784.867188 92.551918 286166.0 93.064247 224512.859375 93.070351 8216505.5 93.076447 183203.046875 95.049622 304759.09375 103.054611 331260.28125 105.070053 1466612.125 105.076561 90764.117188 107.085793 24848824.0 109.06488 520145.4375 117.069794 79311.289062 119.06105 161626.515625 119.085701 1593082.25 120.080887 27787848.0 120.09169 188392.375 120.094543 338403.96875 130.086212 298192.5625 131.049057 816643.625 132.08078 9146253.0 132.091095 212285.46875 133.101471 263961.625 134.361542 203885.609375 135.076797 270351.5625 135.089111 470010.09375 135.095474 1418352.375 135.099762 1241673.875 135.116745 213802576.0 135.133926 977149.5 135.138367 1518238.5 135.144318 513214.78125 135.15033 224070.0625 135.161789 167699.15625 135.879013 117076.90625 137.096146 379218.375 147.091156 120298.03125 149.059402 1269854.125 149.313629 94309.984375 150.091858 439728.59375 166.056641 304693.65625 166.08606 35904280.0 166.115204 226197.296875 178.085968 8802154.0 206.60968 89795.40625 272.131592 117922.78125 300.125854 141061.28125 300.166534 129373.9375 300.193237 652367.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349194 PEPMASS=300.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2ccccc2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H25NO2/c1-14-8-7-11-19(2,3)16(14)13-20-17(18(21)22)12-15-9-5-4-6-10-15/h4-10,17,20H,11-13H2,1-3H3,(H,21,22) INCHIAUX=NJFSOQXJLPAIQP-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349194 SCANS=6167 53.029652 51716.058594 55.055099 103483.4375 55.61734 58536.535156 56.05035 147879.5625 60.05769 59958.058594 65.03968 57320.65625 68.050217 199831.125 70.066063 125859.25 74.024353 882171.375 75.02697 627712.8125 77.039574 178320.6875 79.054916 183256.59375 81.070503 123788.289062 86.024162 74668.40625 86.060654 84549.578125 88.039787 869367.0 90.03775 219288.09375 91.054619 498320.03125 92.871803 59612.421875 93.070389 1981945.875 95.049622 98461.671875 95.085968 136302.765625 98.096764 113186.679688 102.037682 612958.4375 102.055496 349579.15625 103.054207 123193.359375 104.053169 95028.375 105.03746 418886.3125 105.070168 719379.8125 107.049149 98455.53125 107.078056 73238.601562 107.0858 6058861.5 109.065048 119857.109375 109.101517 401926.0625 114.055191 5624802.5 116.052879 104482.554688 116.070908 90829.765625 117.057457 95926.148438 118.032471 526516.5625 119.085693 471280.3125 120.080917 6063092.5 121.101242 265335.875 123.116859 1409624.75 125.09655 322868.71875 128.07048 572312.8125 130.032181 243710.40625 130.065201 658137.0 130.08609 324532.59375 131.049301 338057.5 132.048157 368863.5625 132.060135 202020.8125 132.080765 33968232.0 132.096664 100975.859375 132.101578 346431.96875 133.031769 175139.5 133.100906 416040.90625 135.095505 285623.0625 135.099747 337986.6875 135.116745 50932032.0 135.133926 275947.25 135.138046 379226.53125 137.095978 156024.09375 142.085815 265449.4375 144.101746 271113.28125 148.042419 119672.640625 149.026566 1025122.375 149.059601 298183.9375 149.120087 94235.460938 150.091293 1755236.625 151.111618 354268.34375 153.10318 72029.125 153.12674 418110.59375 156.047867 166165.46875 160.042297 385787.375 162.058075 975690.6875 166.038818 169563.3125 166.053238 5860091.0 166.086014 8570396.0 172.37413 72529.75 178.053253 6560997.0 178.086029 23640722.0 183.101852 516772.875 194.0634 495584.40625 194.11734 92019.117188 242.084625 127235.851562 250.125122 206481.6875 254.121201 86040.46875 268.18985 351848.03125 272.130829 225386.546875 282.114868 316592.34375 282.151611 285129.65625 282.205688 77802.976562 300.125336 733786.625 300.162201 1327318.75 300.213013 375467.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349195 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN2CCCC2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO2/c1-11-6-4-8-15(2,3)12(11)10-16-9-5-7-13(16)14(17)18/h4,6,13H,5,7-10H2,1-3H3,(H,17,18) INCHIAUX=IUPMTHQOWCRWNR-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349195 SCANS=6168 55.042542 252231.59375 57.008381 129263.914062 57.873959 137847.578125 60.324581 119356.242188 70.065849 2747849.0 80.748627 122230.117188 83.073303 241076.203125 91.054787 310352.3125 92.548813 394592.4375 92.554802 222285.859375 93.070419 1786543.25 96.332657 173142.296875 100.076088 18037474.0 105.070442 288855.34375 107.085854 4457895.0 116.070808 20265766.0 128.034058 254703.234375 128.04509 503825.53125 128.05072 1367280.0 128.055191 858468.5 128.070648 205513248.0 128.086365 1356040.0 128.090347 1557125.875 128.096329 541454.4375 128.112198 169268.890625 134.95192 184111.046875 135.095154 379865.8125 135.11676 53249972.0 186.483856 179909.875 250.179794 8162011.5 268.442047 169893.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016349196 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN2CCCC2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO2/c1-11-6-4-8-15(2,3)12(11)10-16-9-5-7-13(16)14(17)18/h4,6,13H,5,7-10H2,1-3H3,(H,17,18) INCHIAUX=IUPMTHQOWCRWNR-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349196 SCANS=6169 55.042629 83416.5 55.966301 44718.691406 69.831284 53738.816406 70.065872 1471301.0 79.054977 142928.5625 81.070053 64634.417969 91.05468 213522.59375 92.549423 144788.859375 92.55484 94176.414062 93.070396 1550887.625 100.069412 152350.28125 100.076103 5219834.0 100.081467 91907.882812 100.08287 152699.71875 105.070343 182850.96875 107.085854 3608625.5 109.064453 63838.40625 116.070847 16428158.0 116.077332 231654.59375 119.085823 474789.25 120.094353 72550.992188 128.029312 66679.570312 128.050842 354753.46875 128.055054 258485.734375 128.070679 59678624.0 128.08638 389929.25 128.090485 424092.25 128.107254 93218.234375 133.101181 1194310.875 135.089172 124373.695312 135.095413 289141.28125 135.099731 260273.8125 135.116791 44233200.0 135.133926 256129.125 135.138031 309930.4375 162.058197 157929.5 190.14267 259150.0 194.06308 466000.84375 194.117126 123672.375 204.174271 347917.15625 250.125824 480793.71875 250.180588 3111398.75 250.227829 302326.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349197 PEPMASS=272.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN2CCCC2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO2/c1-11-6-4-8-15(2,3)12(11)10-16-9-5-7-13(16)14(17)18/h4,6,13H,5,7-10H2,1-3H3,(H,17,18) INCHIAUX=IUPMTHQOWCRWNR-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349197 SCANS=6170 55.02116 2013.934082 56.834709 2017.335571 67.054871 2431.268799 69.070648 4811.064941 70.075127 2262.036621 70.920067 1938.219482 72.081589 3074.40625 74.43383 2473.532715 81.070343 13948.990234 85.25087 2801.84375 86.097198 3472.728027 88.039597 3964.651855 90.037521 7489.203125 92.548927 4325.282715 92.554962 5401.591797 93.070267 6742.486328 95.08622 13230.185547 95.09137 2369.773193 97.966568 2336.365234 102.037132 8125.842285 102.091652 3931.408936 104.053177 2668.13501 106.062866 20194.792969 107.085793 31591.171875 109.101631 4531.188965 112.729019 2248.695068 116.069656 2319.384521 118.032021 2990.021484 118.086548 7638.554688 119.084923 2407.153076 121.064911 5329.390137 123.116829 38989.613281 123.796402 2463.503662 128.069977 3098.52417 130.031708 2747.538086 130.086044 13573.685547 133.031693 7139.008789 135.116714 347686.40625 136.036102 9830.981445 136.04303 9637.231445 137.095291 3224.884033 137.132446 35958.890625 138.052414 1066244.375 138.074005 6214.167969 144.101913 5344.009277 148.042023 3954.652832 150.052338 597496.25 156.06337 2903.652588 163.852539 2556.396729 168.173431 3430.340576 177.014297 2604.322021 185.151093 2209.76709 208.204239 3240.127441 210.148453 2938.222656 212.163239 11207.351562 226.125748 4000.834229 226.161575 5303.032227 226.180313 5665.694336 226.216415 28763.671875 226.25148 4727.414062 231.170792 3376.940918 235.160324 2643.427734 236.145599 5405.24707 240.158951 3654.514648 244.135727 5418.731934 244.1716 3342.849121 254.157074 11394.933594 254.211639 28858.822266 255.213867 3204.443604 272.162231 641552.1875 272.221558 502030.0 272.251526 13266.744141 272.269012 2252.44458 272.285583 4521.32666 END IONS BEGIN IONS TITLE=CCMSLIB00016349198 PEPMASS=240.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CO)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H21NO3/c1-9-5-4-6-13(2,3)10(9)7-14-11(8-15)12(16)17/h4-5,11,14-15H,6-8H2,1-3H3,(H,16,17) INCHIAUX=HBGYIXXFYZXBBD-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349198 SCANS=6171 53.039761 13157.954102 55.055222 15263.753906 56.050331 58666.0625 57.070789 14624.761719 58.870602 7881.186523 59.098099 7653.484863 60.045261 308444.59375 60.048271 20170.373047 66.539597 9441.351562 72.041893 10861.509766 72.045128 664575.1875 74.060806 111393.21875 77.039383 20661.818359 79.054962 25432.105469 81.070671 16629.816406 88.039864 220434.5625 90.049713 25222.849609 90.055496 1231776.125 91.054588 104559.210938 91.64946 10524.43457 92.549469 28795.072266 92.554771 16585.603516 93.064293 19071.535156 93.070374 594046.5625 95.049767 18069.285156 95.086311 8980.081055 100.039391 22606.519531 102.055321 855750.9375 104.320137 8264.724609 105.07016 94711.023438 106.050209 1022519.6875 107.085831 1377953.0 109.065117 26116.996094 109.101822 9847.766602 113.45694 10284.566406 118.050056 9799802.0 118.067703 66512.554688 119.085564 93313.078125 120.093384 30298.822266 123.116814 75030.5625 133.101227 67355.171875 135.077301 16513.96875 135.089142 33310.449219 135.095367 83083.5 135.099548 59454.652344 135.116776 13184261.0 135.133804 90243.851562 135.138138 107432.8125 135.14415 27829.042969 135.150208 18634.59375 135.161697 17451.210938 137.095459 25068.882812 149.120819 9603.762695 151.110977 12606.698242 165.127213 11467.011719 166.085846 80051.375 177.365662 11772.74707 194.164886 24729.277344 222.112915 9850.838867 222.147659 28993.095703 240.123138 15819.737305 240.158508 318667.96875 240.268311 11489.22168 END IONS BEGIN IONS TITLE=CCMSLIB00016349199 PEPMASS=254.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)O)C(C)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO3/c1-9-6-5-7-14(3,4)11(9)8-15-12(10(2)16)13(17)18/h5-6,10,12,15-16H,7-8H2,1-4H3,(H,17,18) INCHIAUX=BDHUGZFRUKHUDB-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349199 SCANS=6172 50.728619 8078.87207 55.27512 8111.338867 56.050362 47501.230469 64.120934 9540.412109 65.039467 10587.714844 70.065811 8819.955078 72.081177 10545.897461 74.060738 304086.90625 77.039413 11568.645508 79.05484 40397.578125 81.070236 38441.460938 83.060692 26419.298828 86.060623 251190.09375 88.039833 154050.078125 91.054604 101961.171875 92.551727 29657.994141 93.064377 21837.417969 93.070351 616565.375 95.049957 14976.954102 95.086037 22753.601562 102.037651 90740.414062 102.055359 330521.5625 102.062202 17802.767578 104.033386 31879.296875 104.070847 125364.679688 105.070023 84991.40625 107.085793 1473469.875 109.065033 30356.951172 114.05529 22169.763672 116.070763 25877.648438 118.032417 13567.304688 118.086601 12086.131836 119.060806 13628.772461 119.085533 93706.945312 120.065628 2074131.5 120.093536 28311.261719 120.464737 11118.168945 124.086769 12355.369141 128.070312 32717.628906 130.031967 43475.980469 130.085953 25518.697266 132.027924 15510.444336 132.06546 2249549.75 133.101089 18497.105469 135.089188 33933.386719 135.095169 94296.695312 135.099548 59268.347656 135.11673 14442246.0 135.133804 100450.84375 135.138 110426.867188 135.144699 38463.03125 135.15004 19316.046875 137.09639 11875.214844 137.132355 75618.609375 147.091125 14916.523438 208.180862 294113.3125 208.202301 23129.019531 254.176743 247288.1875 254.211349 82590.148438 254.284744 25318.880859 END IONS BEGIN IONS TITLE=CCMSLIB00016349200 PEPMASS=276.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)O)C(C)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO3/c1-9-6-5-7-14(3,4)11(9)8-15-12(10(2)16)13(17)18/h5-6,10,12,15-16H,7-8H2,1-4H3,(H,17,18) INCHIAUX=BDHUGZFRUKHUDB-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349200 SCANS=6173 52.790249 1719.665161 61.670601 1905.491821 72.081284 7591.131836 74.977524 1989.147339 81.070427 4187.197754 91.054588 3743.875 93.070641 4487.074219 98.096848 31842.505859 99.08139 2083.390869 104.053207 4355.494629 107.085716 18185.339844 109.06485 2609.3125 109.101608 11197.220703 110.07177 2124.486084 116.106987 6610.54834 117.537941 2494.020508 117.563919 1859.763916 118.086533 4928.086914 119.085327 3864.706543 124.036911 8922.129883 124.086983 2272.293457 127.075981 2436.62085 128.106873 5584.01709 130.210678 2158.676514 133.031647 26559.947266 135.11676 202159.71875 142.047379 281429.90625 144.101868 42541.589844 146.096527 1951.369019 150.058167 9314.711914 154.047379 57224.53125 159.066299 2330.525146 164.106873 7294.101074 164.143311 2922.564697 182.117294 42973.535156 183.101257 3277.789062 183.637772 2237.238525 188.073212 4387.916992 204.122986 2185.59375 210.112595 4955.227051 214.120361 2553.096924 216.103821 4027.488037 216.177628 26483.771484 228.123459 6020.996582 230.120682 44526.195312 230.141891 3344.261719 230.173889 3623.746582 232.130646 3763.96582 232.180893 2981.232178 248.131058 3932.666016 256.175507 2252.027588 258.151428 21636.068359 276.125427 24488.626953 276.15802 47670.292969 276.182037 14748.727539 276.201202 23620.490234 276.230377 4925.679688 276.235687 2817.998535 276.267609 33715.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016349201 PEPMASS=339.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2c[nH]c3ccccc23)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C21H26N2O2/c1-14-7-6-10-21(2,3)17(14)13-23-19(20(24)25)11-15-12-22-18-9-5-4-8-16(15)18/h4-9,12,19,22-23H,10-11,13H2,1-3H3,(H,24,25) INCHIAUX=XGNARBYFUKSZRV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349201 SCANS=6174 55.055309 139055.65625 56.906239 103632.664062 61.363571 99535.085938 70.350311 98021.296875 74.024223 392616.03125 77.039452 145193.71875 79.054863 300720.0 86.024658 118572.695312 89.475906 106442.054688 91.054497 680406.5 92.553429 278458.59375 93.07032 3361985.5 95.04985 150196.359375 98.037399 104719.875 105.070419 481045.0625 107.085823 10346158.0 107.096481 171647.546875 109.064758 200459.5 112.220467 131695.703125 115.054451 206784.828125 118.065392 339657.25 119.085587 766307.0 120.093857 196855.875 130.065353 905034.5 132.080795 1214212.875 135.095215 620231.0625 135.099472 288539.96875 135.116745 85143360.0 135.137894 590629.8125 135.144089 247242.96875 135.165131 103985.804688 142.194763 137714.765625 143.072983 281289.25 144.0569 531662.1875 144.080658 77439544.0 144.103943 580831.5 144.110794 228800.375 146.059967 5455519.0 152.144119 141795.78125 156.080719 799744.0 159.091537 1281480.625 170.05899 386586.8125 171.091385 2931803.75 173.107025 1893540.5 188.070404 38504580.0 188.105194 286887.28125 190.604141 126035.929688 199.891861 118658.15625 200.069839 417428.5625 205.096893 12312786.0 208.133606 121313.0 217.053329 173314.515625 217.096939 30074278.0 235.519897 118129.023438 298.113525 121776.4375 322.179138 251443.546875 339.204742 260922.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016349202 PEPMASS=339.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2c[nH]c3ccccc23)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C21H26N2O2/c1-14-7-6-10-21(2,3)17(14)13-23-19(20(24)25)11-15-12-22-18-9-5-4-8-16(15)18/h4-9,12,19,22-23H,10-11,13H2,1-3H3,(H,24,25) INCHIAUX=XGNARBYFUKSZRV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349202 SCANS=6175 54.508862 50397.785156 55.761631 43939.855469 62.928211 42186.441406 64.310364 47376.226562 73.335243 46873.058594 74.024612 113727.0625 79.054947 112754.976562 91.055038 254030.921875 92.549759 88375.015625 93.070396 1249100.75 95.049896 57905.164062 105.070221 197774.125 107.085823 4020320.75 109.065224 91594.085938 116.038857 55092.988281 118.065804 124647.382812 119.085358 309159.9375 124.086617 65999.328125 130.050095 87475.828125 130.065231 256264.578125 130.085938 109823.53125 132.080841 468075.5 133.101562 98150.640625 135.095352 263353.78125 135.100021 186218.25 135.116776 35385736.0 135.138031 252585.375 143.072815 110315.546875 144.072159 485765.5 144.080673 24457212.0 144.110855 79780.296875 146.060013 2111289.75 147.076218 73740.0625 156.080658 170232.9375 159.078537 92645.445312 159.091583 414697.28125 168.076736 96006.023438 170.060043 112804.5 171.091492 723268.0625 173.107269 560706.3125 176.143936 57721.175781 184.189743 60597.394531 188.057571 313137.21875 188.070435 16148610.0 189.121811 80537.257812 200.070419 199081.015625 201.123825 227891.53125 205.096924 5910267.0 208.134567 87033.273438 217.096939 10712641.0 268.283051 56380.800781 321.21701 293748.65625 322.179199 197119.796875 339.207123 184768.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016349203 PEPMASS=361.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2c[nH]c3ccccc23)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C21H26N2O2/c1-14-7-6-10-21(2,3)17(14)13-23-19(20(24)25)11-15-12-22-18-9-5-4-8-16(15)18/h4-9,12,19,22-23H,10-11,13H2,1-3H3,(H,24,25) INCHIAUX=XGNARBYFUKSZRV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349203 SCANS=6176 56.769508 3756.119629 63.19455 2232.082031 72.096947 2469.64624 83.466743 2361.443115 89.236969 2640.589111 92.549622 4172.20752 93.070511 9279.942383 96.000862 2889.07666 96.006073 155144.671875 96.01239 4251.505371 105.105583 2465.94043 107.08577 35828.007812 110.021461 3178.284668 118.086197 3179.495117 119.085968 3064.549072 126.952637 2443.746582 129.102676 2781.942627 135.108337 5575.055176 135.116776 289407.3125 141.102524 3755.229248 144.080811 6473.672363 150.058838 3397.609619 153.126572 3472.217529 154.063354 2824.512695 166.063126 26658.707031 175.10762 6743.007812 181.074051 6227.144531 182.057587 106738.0625 195.089264 10760.511719 201.087616 3365.001465 210.052414 171508.25 222.052094 8996.629883 227.032288 10412.4375 227.078842 1528893.875 227.125168 10835.706055 228.177795 9754.27832 230.114944 21858.330078 239.07901 76343.4375 243.169113 4357.241211 252.123901 2847.255615 268.104645 3090.793945 291.127838 3525.359131 343.181396 3330.504639 361.187317 219986.34375 361.226166 18794.841797 END IONS BEGIN IONS TITLE=CCMSLIB00016349204 PEPMASS=316.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2ccc(O)cc2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H25NO3/c1-13-5-4-10-19(2,3)16(13)12-20-17(18(22)23)11-14-6-8-15(21)9-7-14/h4-9,17,20-21H,10-12H2,1-3H3,(H,22,23) INCHIAUX=CBLBCDWTOWBNFM-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349204 SCANS=6177 55.055222 40144.683594 57.070679 28034.136719 62.679661 34984.742188 64.725021 26714.738281 65.039413 24997.277344 66.003166 25871.277344 77.039589 84158.148438 79.054893 175973.6875 86.096916 49442.285156 87.341133 25002.589844 88.03965 52575.160156 91.054527 359232.21875 91.059357 31996.345703 92.551552 50156.125 93.064407 59147.964844 93.070389 1955560.625 93.076538 56304.851562 95.049629 81916.21875 105.070152 249514.140625 107.049507 62572.390625 107.085854 5563739.5 109.065002 109399.914062 109.101547 84783.9375 114.054947 32093.556641 114.127998 115818.148438 115.075218 56857.4375 116.106979 55806.003906 119.049179 263006.75 119.085663 326887.15625 120.080261 51922.835938 120.093536 83992.09375 121.06469 41659.402344 123.044083 558136.4375 132.080856 73329.648438 132.101318 30393.142578 133.101608 42505.992188 135.071686 46570.828125 135.076584 41747.457031 135.089279 123549.007812 135.095215 389527.9375 135.099701 179394.703125 135.116791 50103624.0 135.13385 343331.21875 135.138153 348534.625 135.144592 126069.632812 135.150162 55254.144531 135.156311 44612.550781 136.075592 4055597.25 137.095856 99303.25 138.035492 29817.242188 143.069702 34172.351562 144.101959 182273.65625 146.060349 54877.410156 147.0439 534255.625 148.075546 4463505.5 158.117188 50399.773438 165.054535 5803347.5 166.086121 134124.03125 178.054382 38531.085938 178.0858 63771.3125 182.081085 8870944.0 192.270981 32608.167969 194.081085 3569364.25 222.149597 41860.917969 266.173889 44960.636719 270.152008 46100.46875 270.205811 120957.75 275.887939 27790.275391 316.153778 43395.109375 316.183685 111551.65625 316.210876 451159.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349205 PEPMASS=316.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2ccc(O)cc2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H25NO3/c1-13-5-4-10-19(2,3)16(13)12-20-17(18(22)23)11-14-6-8-15(21)9-7-14/h4-9,17,20-21H,10-12H2,1-3H3,(H,22,23) INCHIAUX=CBLBCDWTOWBNFM-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349205 SCANS=6178 51.853088 13426.392578 55.05518 20126.935547 56.05035 30193.068359 58.618038 15440.863281 61.0116 29497.013672 69.070663 38482.265625 70.065857 30500.673828 74.274391 15348.113281 75.044678 25609.644531 77.039436 39675.058594 79.054977 57471.308594 81.070572 83216.945312 82.267578 21099.09375 84.081306 40290.191406 86.096977 37458.863281 87.081032 128290.039062 88.039879 1354544.625 90.037689 36387.105469 91.054771 138825.171875 92.55014 34226.167969 93.064407 22693.626953 93.070396 696206.75 94.06559 46196.914062 95.049629 62265.332031 95.08596 124871.679688 100.112381 25152.798828 102.030617 29842.384766 102.03756 819559.1875 102.044617 27149.185547 102.05529 191291.359375 102.091743 125542.984375 103.054337 41168.988281 104.053146 340186.5 105.06411 22664.744141 105.070198 131316.1875 107.04924 107894.5625 107.077942 18435.117188 107.085838 1685400.5 109.065239 29801.146484 109.101601 209120.84375 110.059807 22831.947266 112.11235 88179.601562 113.115463 61849.886719 114.055397 49388.015625 114.128166 118707.9375 115.075867 70183.9375 116.053192 261902.953125 116.071663 22036.117188 116.107178 53179.089844 118.032242 60733.992188 118.068123 22411.892578 119.049088 116606.429688 119.085533 145608.09375 120.080818 221923.609375 120.093857 44921.132812 121.065033 59832.535156 121.101318 358827.8125 122.109543 46513.699219 123.043999 242141.953125 123.052193 26663.228516 123.080727 71781.601562 123.116814 185852.75 123.297043 21630.974609 125.096474 56175.230469 128.070328 134041.203125 130.032272 424340.75 130.06517 110712.601562 130.086533 214070.609375 131.049103 69979.859375 132.047806 121343.804688 132.08078 4905470.0 132.101929 93208.570312 133.031815 591394.25 133.085663 34038.25 133.101227 438052.28125 135.08255 28193.175781 135.095413 89350.0 135.099854 63357.394531 135.116776 13698696.0 135.138046 96572.382812 136.075607 846228.1875 136.084244 15931.852539 137.096313 90160.0625 137.133179 23359.525391 138.127731 51724.554688 139.111603 63269.851562 143.069794 24982.035156 144.047562 308470.125 144.101883 148060.828125 146.059723 152819.734375 146.095444 26811.544922 147.043655 146085.703125 148.044067 185735.234375 148.075546 9020922.0 148.099823 47433.734375 148.111542 179689.46875 149.119934 67334.90625 150.045456 41841.800781 150.058228 1630349.75 150.070816 35182.722656 150.091415 270638.28125 150.102661 27699.453125 151.111496 54103.308594 151.135483 153716.625 151.148254 58549.96875 152.143112 140974.28125 153.127289 43376.714844 154.086166 145995.03125 158.0634 36279.265625 158.115906 39674.597656 160.042526 870456.5 160.056061 39658.234375 162.044067 42104.699219 162.058167 2180278.25 165.05455 1539271.25 165.114822 100085.046875 165.12706 23743.568359 166.085861 371633.6875 166.122391 37415.9375 167.106781 190401.953125 167.130096 32800.769531 167.143021 45109.039062 168.083862 32386.132812 169.122192 50885.617188 169.177673 24294.431641 170.153961 43534.0 171.157242 65326.761719 171.193497 67463.296875 178.054459 45832.988281 178.069321 24779.033203 178.086075 4161098.25 182.048218 32288.640625 182.063843 73809.125 182.080872 1501693.5 182.116058 27950.914062 184.169617 74284.078125 187.132889 54727.5 192.101807 32523.033203 192.138062 33887.835938 194.051605 56972.691406 194.08107 5814059.0 199.132996 22050.605469 210.14856 66945.375 212.14621 24377.386719 214.09024 43929.933594 216.123611 36738.160156 220.133881 18944.472656 222.130646 200975.140625 222.149338 47645.976562 224.12854 25726.638672 228.103683 26883.835938 238.179825 24985.982422 240.140808 127664.078125 242.085037 30183.802734 242.090256 36199.644531 242.117264 421300.25 244.099365 27619.0 252.141113 38521.621094 252.166 49339.792969 252.19487 28199.873047 256.136505 90281.054688 256.173615 87150.4375 266.119995 223828.53125 266.174347 39620.957031 270.153748 32207.607422 270.179352 104206.28125 270.20932 159698.796875 280.137024 47285.828125 281.143799 80499.507812 282.151794 389107.09375 284.141663 16385.1875 284.166779 897557.0625 284.220428 55745.890625 288.162048 31865.822266 298.14798 148808.328125 298.174042 193966.875 316.156372 1359279.75 316.192017 739992.375 316.231903 221696.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016349206 PEPMASS=338.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2ccc(O)cc2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H25NO3/c1-13-5-4-10-19(2,3)16(13)12-20-17(18(22)23)11-14-6-8-15(21)9-7-14/h4-9,17,20-21H,10-12H2,1-3H3,(H,22,23) INCHIAUX=CBLBCDWTOWBNFM-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349206 SCANS=6179 78.053436 2105.848145 93.070183 5139.24707 94.065514 7926.824219 95.06086 26623.578125 107.060631 4659.555664 107.085564 10428.935547 109.063751 3662.405762 109.101357 3799.608154 110.071297 5274.635742 111.364319 2572.831299 122.071182 3743.999756 123.116791 5021.65918 124.087013 196997.75 132.084061 2800.041992 133.031708 22830.560547 133.101059 10232.945312 135.116776 66294.84375 137.095627 4699.739746 151.111374 2589.008301 156.076996 4542.046387 158.056976 2429.435791 165.126495 2633.320312 166.084274 2534.552734 167.108154 2242.388184 168.062042 3829.353516 168.076614 140587.53125 168.091217 4120.771973 170.092285 4338.256348 172.072647 17657.962891 182.092316 4584.252441 188.118088 62253.289062 192.149582 2749.098877 204.062927 181071.90625 206.189407 4358.15625 216.06279 33162.347656 224.125717 16799.335938 232.107986 3284.395996 244.182571 14777.279297 260.001373 2606.765869 288.17099 14209.299805 292.20816 8050.367188 306.181519 16461.380859 338.135681 12002.851562 338.172302 78487.992188 338.211792 38796.59375 347.294006 2397.711426 END IONS BEGIN IONS TITLE=CCMSLIB00016349207 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)O)C(C)C)C(C)(C)CC=C1 INCHI=InChI=1S/C15H25NO2/c1-10(2)13(14(17)18)16-9-12-11(3)7-6-8-15(12,4)5/h6-7,10,13,16H,8-9H2,1-5H3,(H,17,18) INCHIAUX=XXVZOQACHFTNIC-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349207 SCANS=6180 51.30397 30955.332031 55.055191 98618.539062 56.05014 45972.21875 57.07069 41104.605469 59.913712 38202.691406 67.054848 82200.46875 72.081512 850923.5625 73.818352 41592.539062 74.478683 34777.1875 75.811333 38798.929688 79.054749 105107.367188 81.070473 1159722.625 84.08136 2766682.25 84.085243 35490.113281 91.054604 191594.609375 92.550903 162606.875 92.55629 42626.554688 93.070381 1497422.0 93.075058 27084.876953 93.07637 38966.101562 95.085968 867167.0 100.070213 49402.6875 100.076073 533559.4375 102.037643 348613.65625 102.09169 3327753.0 102.101624 58006.925781 103.654449 37973.648438 105.070251 149000.21875 107.085823 3656712.0 109.101532 76777.953125 116.0709 536085.8125 118.086411 2838320.75 119.085518 186935.015625 120.093353 56500.867188 126.878227 39840.679688 128.070633 9621086.0 128.539413 40735.554688 130.032196 163125.953125 130.086258 17116096.0 130.106003 96438.359375 133.100906 63055.738281 135.095245 267727.625 135.099533 145797.484375 135.116745 38188684.0 135.137848 266178.65625 135.144287 98437.59375 137.096603 91613.375 137.132324 3343812.75 162.058975 48269.761719 252.195404 6885143.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349208 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)O)C(C)C)C(C)(C)CC=C1 INCHI=InChI=1S/C15H25NO2/c1-10(2)13(14(17)18)16-9-12-11(3)7-6-8-15(12,4)5/h6-7,10,13,16H,8-9H2,1-5H3,(H,17,18) INCHIAUX=XXVZOQACHFTNIC-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch1_P1_B3.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349208 SCANS=6181 56.050259 492456.5 57.019741 32461.443359 57.532848 38181.914062 59.00053 30511.300781 65.113487 32244.447266 70.065819 68940.625 72.081543 210688.609375 81.070534 408795.1875 84.076172 54427.414062 84.081322 1621501.375 86.546982 37172.902344 91.055077 122246.351562 92.553467 48595.113281 93.070328 620401.75 95.060852 78118.710938 95.085968 302031.0625 100.075996 344621.75 101.543137 50615.832031 102.007507 58837.246094 102.01963 115916.828125 102.023499 365786.1875 102.026367 270202.1875 102.037567 45896508.0 102.04882 259382.859375 102.051582 321756.75 102.055672 100027.90625 102.063904 71053.289062 102.091637 1791055.625 102.098534 71004.671875 102.535347 49971.175781 105.070351 80131.3125 107.085854 1210455.125 109.101181 45253.3125 116.070702 581999.3125 118.03231 113464.09375 118.086479 734686.6875 119.085831 75588.125 123.116783 103729.53125 126.091637 113409.28125 128.070633 4493123.0 129.074234 118897.984375 129.988892 53098.890625 130.011887 212474.140625 130.015945 125402.320312 130.03212 27398902.0 130.052139 184784.828125 130.058182 75664.21875 130.086212 8065805.5 132.080948 102438.273438 133.101318 94338.898438 135.11673 10790127.0 136.120117 117097.460938 137.123398 97553.15625 137.132355 1219916.875 165.054504 68981.34375 168.083801 99933.820312 178.085815 104278.265625 190.133957 64657.742188 196.079178 277056.09375 206.129272 193436.4375 208.144836 192521.09375 224.109299 46640.808594 224.146118 140497.65625 252.141037 2057653.0 252.194992 2347173.75 252.234055 53048.890625 266.480469 42565.121094 266.538269 36358.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349209 PEPMASS=230.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCS INCHI=InChI=1S/C13H27NS/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-15/h9-10,14-15H,2-8,11-13H2,1H3/b10-9+ INCHIAUX=JFVHWXJEPLAGGC-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349209 SCANS=6182 53.039471 12931.936523 55.051128 5910.5625 55.055092 341646.03125 55.059078 5504.187988 55.797859 2990.378906 56.05088 2770.697998 57.067989 7581.001953 57.07074 130991.382812 57.073471 9032.206055 57.547581 29286.126953 57.56097 18065.693359 58.063709 3446.793213 58.065979 130615.960938 58.99577 4120.662598 61.008839 9452.358398 61.011471 324234.25 61.016102 4765.043457 67.05497 13533.147461 69.07061 661274.5625 71.082283 9277.786133 71.08625 210929.765625 72.081543 17385.373047 74.060738 4467.854004 74.097214 3987.965088 75.027077 27016.417969 76.022171 31569.335938 76.076378 159030.296875 76.080879 3856.44165 78.037819 138268.34375 81.070473 27891.488281 83.075943 11682.415039 83.086113 1419593.0 85.101753 86373.789062 85.106483 5891.629395 87.02684 15628.03125 88.076698 5010.473145 90.019524 6870.328125 90.022636 8873.670898 90.026176 29099.777344 90.028732 27201.791016 90.033371 66893.234375 90.037697 4100944.75 90.049553 22023.009766 90.052597 9847.456055 90.0597 5379.033691 92.551163 12196.711914 95.085983 55196.828125 97.088768 16844.867188 97.101593 2126507.75 101.042236 13691.835938 109.101753 19987.027344 111.109062 8538.448242 111.111214 8312.142578 111.11705 502322.125 128.692932 3483.611084 170.174683 7800.770508 170.178558 10826.458984 170.190079 852010.4375 172.206207 18247.523438 184.20549 76367.1875 185.136032 20741.861328 196.207367 22400.119141 198.222336 33799.695312 202.161942 14514.950195 212.237045 422062.5 213.166931 136536.65625 230.1185 25056.361328 230.131851 37171.847656 230.146103 112667.804688 230.156158 79178.164062 230.193771 13719136.0 230.247025 9034792.0 230.285355 49163.066406 230.295532 67021.3125 230.307541 22860.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016349210 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15-13(12-18)14(16)17/h9-10,13,15,18H,2-8,11-12H2,1H3,(H,16,17)/b10-9+ INCHIAUX=VRRCXNHHVWQYPJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349210 SCANS=6183 55.055099 117596.257812 55.057789 5623.885254 55.631538 2191.618164 56.050419 16329.540039 57.07069 27355.585938 58.065948 5315.594238 58.995682 5160.066895 61.011589 2987.90332 69.07061 155466.234375 69.074493 6110.424805 71.086273 48482.191406 72.081497 157260.859375 72.08564 4906.374023 73.011322 5724.638184 73.084846 46827.035156 74.060707 34254.011719 74.834297 2225.790771 75.027283 4111.632812 76.022263 22594.689453 76.076363 9588.389648 81.070503 9030.756836 83.086113 345038.125 84.081306 66440.335938 84.089203 4168.591309 85.084671 29124.597656 85.093193 3160.289307 85.101707 10019.563477 86.99041 11212.064453 87.026802 6638.118164 88.02211 82767.421875 88.039993 3509.812256 90.03775 14507.355469 90.055542 21942.390625 92.55307 5487.347168 95.085953 11138.785156 97.101601 532189.125 98.104439 3428.120361 102.037491 8267.399414 102.055313 243414.6875 102.07254 5671.404785 102.091682 8165.255859 102.120079 51760.304688 102.128036 33049.980469 104.053146 36189.964844 105.000732 28148.408203 111.117104 134719.875 111.124969 5058.469727 118.032318 4261.737793 120.01123 5114.264648 122.014328 3907.333008 122.027122 300360.9375 134.016556 2899.973145 134.019241 1831.27771 134.026947 88932.578125 134.037292 3493.429688 136.042221 3095.351318 137.132782 2790.241211 138.103134 2663.174805 138.605301 2470.727295 148.042679 3268.856689 156.174484 20230.294922 157.158966 3939.400146 170.189987 33217.125 171.119064 4421.476074 171.193405 25779.498047 182.190277 8831.242188 184.310394 2910.461914 185.135757 6659.191895 187.15152 33588.832031 188.907318 3530.563477 196.205765 43369.765625 199.15181 22246.5625 199.854218 2688.706543 202.215988 16523.484375 203.219894 55834.8125 211.151321 9002.172852 214.252365 4622.870117 224.23764 7391.53418 225.240295 69150.40625 228.177765 250525.40625 238.234299 7821.627441 242.211212 188993.765625 242.239548 4104.243164 242.248779 5796.478516 256.171936 9736.734375 256.264709 3584.110596 257.156769 11007.841797 257.266418 275524.8125 274.12085 5812.841309 274.183258 714328.625 274.233459 184246.046875 274.293182 449157.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349211 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CS)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-10-11-15-13(12-18)14(16)17/h9-10,13,15,18H,2-8,11-12H2,1H3,(H,16,17)/b10-9+ INCHIAUX=VRRCXNHHVWQYPJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349211 SCANS=6184 55.055099 383720.71875 56.36274 19229.871094 57.043598 26326.882812 57.07077 59528.378906 58.99596 45135.5 61.01149 28108.333984 67.054878 26316.634766 68.544807 47679.988281 69.070618 576544.9375 69.074417 24481.224609 71.086388 148224.8125 72.081528 256003.078125 73.084839 91993.585938 76.022331 33829.464844 81.070557 77842.898438 83.086128 1080791.625 84.081383 94775.992188 84.309029 22296.410156 85.084686 54428.085938 85.101837 52809.492188 86.990509 56706.363281 87.026901 56560.433594 88.022087 4630098.5 90.037842 56619.722656 92.550293 94932.789062 95.08577 132635.3125 97.101624 1681376.625 97.106651 26768.578125 97.661903 25285.900391 101.042572 70873.992188 102.055237 102601.578125 104.053017 73889.289062 105.0009 153343.953125 106.031937 28027.105469 109.10141 26838.638672 111.117111 396317.90625 115.057922 32364.527344 116.053123 53580.160156 117.000923 31539.833984 120.011963 23267.955078 122.018333 48200.242188 122.0271 783822.1875 129.073364 31669.826172 134.026978 5048927.0 137.13266 59098.515625 138.44252 21905.6875 145.032059 24898.394531 156.174576 34555.785156 168.173386 25723.871094 170.190155 488816.65625 171.119904 258366.890625 171.19342 53339.992188 182.189941 44489.300781 185.136063 51323.722656 187.150421 48778.402344 196.207001 27663.527344 197.135574 148078.375 199.151199 1346879.5 203.219727 94224.765625 211.150726 33308.453125 225.240952 120503.429688 228.177795 11370125.0 228.225586 83845.78125 233.191574 35234.507812 233.213654 28110.089844 242.210892 53347.367188 257.156677 128876.28125 257.266998 413723.0625 274.121124 154562.25 274.133514 103754.757812 274.183105 23807190.0 274.242889 152249.859375 274.263184 37976.179688 274.294739 707281.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349212 PEPMASS=355.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C19H38N4O2/c1-4-5-6-7-8-9-10-11-12-15-22-17(18(24)25)14-13-16-23-19(20-2)21-3/h11-12,17,22H,4-10,13-16H2,1-3H3,(H,24,25)(H2,20,21,23)/b12-11+/t17-/m0/s1 INCHIAUX=ZOLYDTWSMYPVLK-FLVLSHQESA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349212 SCANS=6185 55.055248 50075.257812 56.373909 7986.236816 58.065899 8478.705078 65.376579 9099.830078 67.478661 6806.887695 69.070648 99737.484375 70.061989 12340.06543 70.065872 348089.96875 70.068977 5892.306152 71.061188 40620.820312 71.086227 16168.842773 72.045479 9358.003906 72.081497 124437.835938 83.060997 122459.6875 83.086113 149332.90625 84.058998 9028.567383 84.064392 33791.679688 84.081322 63514.804688 85.084923 11464.804688 88.039978 58364.746094 88.076302 11774.176758 88.087479 1066065.625 88.82547 14372.912109 89.04306 14834.914062 89.346123 7237.148438 92.549469 21665.205078 95.086113 13060.90625 96.068802 112610.53125 97.076508 1803925.875 97.101509 171628.328125 98.060661 20968.199219 98.067436 12470.847656 98.073532 75559.609375 98.079674 597875.5 98.096901 17946.800781 98.105003 11480.837891 109.070473 12488.208984 109.076317 652927.625 109.084 19419.535156 110.072617 49315.335938 110.079567 275987.34375 111.117058 40386.484375 112.08712 60979.59375 113.070999 77804.023438 114.055199 88064.429688 114.102592 44007.351562 115.086906 83091.648438 115.110527 91983.164062 116.063843 11246.897461 116.070824 618183.6875 124.087082 243787.203125 124.094391 8349.681641 125.070633 9452.59082 125.091003 70944.859375 125.094551 71043.28125 126.102547 45332.125 127.106216 33621.351562 128.070831 83096.132812 129.074112 10633.164062 136.086868 19212.716797 138.102646 111910.117188 139.106247 58645.542969 140.118423 30288.748047 141.066025 11003.896484 141.102219 55316.054688 142.069138 9257.060547 142.133881 94049.117188 153.06572 199369.546875 154.048203 50312.703125 154.069427 102025.242188 158.092392 236892.828125 158.117935 6844.049805 158.128662 836175.0 170.09256 26218.107422 170.19043 29196.644531 171.095459 16687.826172 171.174103 283779.625 171.188477 15154.87793 172.177567 328870.59375 180.175293 26841.841797 181.178375 32470.722656 182.092041 88083.585938 182.190323 80790.710938 183.074127 66859.15625 183.095123 63584.996094 183.193802 109700.40625 184.206299 32779.082031 186.123413 69067.578125 194.668808 8983.280273 202.142197 173871.046875 203.150009 20750.632812 212.237961 19062.191406 220.206161 16439.847656 221.209625 73361.164062 222.221298 74712.726562 224.214355 16311.083008 224.236893 385373.21875 226.181076 22633.232422 227.184067 44579.628906 249.232635 20813.037109 250.216049 12230.132812 250.238312 12736.486328 264.244904 11273.702148 265.199615 30920.148438 265.226379 15615.857422 266.258667 182915.28125 266.285248 12946.807617 267.242889 71346.335938 268.200989 12012.081055 268.226837 740038.4375 278.259766 18807.412109 279.261902 101288.507812 285.389801 8666.594727 293.223877 13970.884766 310.211029 18250.054688 310.248535 378090.75 310.284332 37511.453125 311.287201 344105.65625 311.318695 69281.609375 323.255707 83401.382812 337.264374 13953.045898 337.29776 24753.015625 355.187775 31061.345703 355.274811 1501738.875 355.308044 3870558.25 355.400848 31393.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016349213 PEPMASS=355.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C19H38N4O2/c1-4-5-6-7-8-9-10-11-12-15-22-17(18(24)25)14-13-16-23-19(20-2)21-3/h11-12,17,22H,4-10,13-16H2,1-3H3,(H,24,25)(H2,20,21,23)/b12-11+/t17-/m0/s1 INCHIAUX=ZOLYDTWSMYPVLK-FLVLSHQESA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349213 SCANS=6186 52.41991 4350.66748 55.055012 14956.246094 55.338711 3479.850098 56.050159 3826.238037 62.342041 3753.994141 69.070709 24314.017578 70.065849 79081.273438 71.060997 11479.791016 71.086143 4941.895996 72.081497 28175.919922 75.218552 4725.964844 82.78672 4269.27002 83.060966 83394.25 83.086128 59787.386719 84.058594 4701.706543 84.064102 23581.988281 84.081322 42942.070312 84.089417 9090.6875 85.084648 7242.851562 88.039864 47932.449219 88.087463 228561.75 88.8181 7358.916504 89.042969 9246.938477 92.548119 17246.277344 92.554688 16277.535156 95.060829 5023.780273 96.068642 72244.460938 97.076469 1381974.0 97.10141 51792.125 98.073547 61682.5625 98.079643 497139.8125 98.096939 7290.597656 98.104752 6991.194336 100.076103 6000.84375 109.068481 9691.408203 109.070511 8606.607422 109.076286 501258.4375 110.072609 39166.257812 110.079521 227357.9375 111.074677 6635.932129 111.11718 12451.163086 112.087387 13373.745117 113.07122 16876.617188 114.055183 15022.759766 114.102737 12278.482422 115.086891 16041.237305 115.110237 22393.222656 116.070831 128303.195312 124.077782 9468.5625 124.086983 240795.5625 125.07119 13494.173828 125.090767 72896.773438 126.10244 42885.261719 127.106163 28278.498047 128.070404 39554.390625 129.074203 7898.969238 136.086945 10774.603516 138.102325 98837.03125 138.112213 6878.67334 139.10643 54277.105469 140.118423 5011.358887 141.066116 7665.674805 141.102234 20234.775391 142.133636 25603.408203 153.06572 162062.140625 154.069427 80691.4375 158.092545 48489.941406 158.128555 220201.421875 170.092667 15150.662109 170.190445 12015.865234 171.174149 221959.984375 172.177399 253667.71875 180.174866 18859.5625 181.178604 29698.835938 182.092331 67005.695312 182.189957 57892.109375 183.095734 52758.917969 183.193588 108471.273438 186.124313 15995.288086 196.206451 5325.316895 197.210007 14540.858398 202.142441 40372.664062 220.206268 16912.839844 221.209198 60291.363281 222.221863 29044.222656 224.237045 106466.851562 224.257385 8187.833984 226.180603 17190.308594 227.183258 31673.384766 229.235977 7287.348633 250.236969 5610.498047 265.200409 18029.804688 266.258881 50345.644531 267.24408 20429.5625 268.226929 217388.625 277.24762 15987.669922 278.260376 10931.600586 279.261688 93990.476562 295.318695 15463.148438 298.346405 9760.125977 305.24292 6960.166016 309.27179 7707.813965 310.249268 83065.046875 310.28479 23019.248047 311.287537 313490.15625 323.251984 96841.164062 337.267395 14251.237305 338.377502 12852.043945 348.462738 5200.262695 352.61908 5028.313477 355.188202 19245.183594 355.20929 25031.976562 355.278412 1912953.25 355.311005 626096.5625 355.404144 54480.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016349214 PEPMASS=355.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C19H38N4O2/c1-4-5-6-7-8-9-10-11-12-16-23(3)19(21-2)22-15-13-14-17(20)18(24)25/h11-12,17H,4-10,13-16,20H2,1-3H3,(H,21,22)(H,24,25)/b12-11+/t17-/m0/s1 INCHIAUX=KOTCFSXISIEAPA-FLVLSHQESA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349214 SCANS=6187 55.055248 50075.257812 56.373909 7986.236816 58.065899 8478.705078 65.376579 9099.830078 67.478661 6806.887695 69.070648 99737.484375 70.061989 12340.06543 70.065872 348089.96875 70.068977 5892.306152 71.061188 40620.820312 71.086227 16168.842773 72.045479 9358.003906 72.081497 124437.835938 83.060997 122459.6875 83.086113 149332.90625 84.058998 9028.567383 84.064392 33791.679688 84.081322 63514.804688 85.084923 11464.804688 88.039978 58364.746094 88.076302 11774.176758 88.087479 1066065.625 88.82547 14372.912109 89.04306 14834.914062 89.346123 7237.148438 92.549469 21665.205078 95.086113 13060.90625 96.068802 112610.53125 97.076508 1803925.875 97.101509 171628.328125 98.060661 20968.199219 98.067436 12470.847656 98.073532 75559.609375 98.079674 597875.5 98.096901 17946.800781 98.105003 11480.837891 109.070473 12488.208984 109.076317 652927.625 109.084 19419.535156 110.072617 49315.335938 110.079567 275987.34375 111.117058 40386.484375 112.08712 60979.59375 113.070999 77804.023438 114.055199 88064.429688 114.102592 44007.351562 115.086906 83091.648438 115.110527 91983.164062 116.063843 11246.897461 116.070824 618183.6875 124.087082 243787.203125 124.094391 8349.681641 125.070633 9452.59082 125.091003 70944.859375 125.094551 71043.28125 126.102547 45332.125 127.106216 33621.351562 128.070831 83096.132812 129.074112 10633.164062 136.086868 19212.716797 138.102646 111910.117188 139.106247 58645.542969 140.118423 30288.748047 141.066025 11003.896484 141.102219 55316.054688 142.069138 9257.060547 142.133881 94049.117188 153.06572 199369.546875 154.048203 50312.703125 154.069427 102025.242188 158.092392 236892.828125 158.117935 6844.049805 158.128662 836175.0 170.09256 26218.107422 170.19043 29196.644531 171.095459 16687.826172 171.174103 283779.625 171.188477 15154.87793 172.177567 328870.59375 180.175293 26841.841797 181.178375 32470.722656 182.092041 88083.585938 182.190323 80790.710938 183.074127 66859.15625 183.095123 63584.996094 183.193802 109700.40625 184.206299 32779.082031 186.123413 69067.578125 194.668808 8983.280273 202.142197 173871.046875 203.150009 20750.632812 212.237961 19062.191406 220.206161 16439.847656 221.209625 73361.164062 222.221298 74712.726562 224.214355 16311.083008 224.236893 385373.21875 226.181076 22633.232422 227.184067 44579.628906 249.232635 20813.037109 250.216049 12230.132812 250.238312 12736.486328 264.244904 11273.702148 265.199615 30920.148438 265.226379 15615.857422 266.258667 182915.28125 266.285248 12946.807617 267.242889 71346.335938 268.200989 12012.081055 268.226837 740038.4375 278.259766 18807.412109 279.261902 101288.507812 285.389801 8666.594727 293.223877 13970.884766 310.211029 18250.054688 310.248535 378090.75 310.284332 37511.453125 311.287201 344105.65625 311.318695 69281.609375 323.255707 83401.382812 337.264374 13953.045898 337.29776 24753.015625 355.187775 31061.345703 355.274811 1501738.875 355.308044 3870558.25 355.400848 31393.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016349215 PEPMASS=355.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C19H38N4O2/c1-4-5-6-7-8-9-10-11-12-16-23(3)19(21-2)22-15-13-14-17(20)18(24)25/h11-12,17H,4-10,13-16,20H2,1-3H3,(H,21,22)(H,24,25)/b12-11+/t17-/m0/s1 INCHIAUX=KOTCFSXISIEAPA-FLVLSHQESA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349215 SCANS=6188 52.41991 4350.66748 55.055012 14956.246094 55.338711 3479.850098 56.050159 3826.238037 62.342041 3753.994141 69.070709 24314.017578 70.065849 79081.273438 71.060997 11479.791016 71.086143 4941.895996 72.081497 28175.919922 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39554.390625 129.074203 7898.969238 136.086945 10774.603516 138.102325 98837.03125 138.112213 6878.67334 139.10643 54277.105469 140.118423 5011.358887 141.066116 7665.674805 141.102234 20234.775391 142.133636 25603.408203 153.06572 162062.140625 154.069427 80691.4375 158.092545 48489.941406 158.128555 220201.421875 170.092667 15150.662109 170.190445 12015.865234 171.174149 221959.984375 172.177399 253667.71875 180.174866 18859.5625 181.178604 29698.835938 182.092331 67005.695312 182.189957 57892.109375 183.095734 52758.917969 183.193588 108471.273438 186.124313 15995.288086 196.206451 5325.316895 197.210007 14540.858398 202.142441 40372.664062 220.206268 16912.839844 221.209198 60291.363281 222.221863 29044.222656 224.237045 106466.851562 224.257385 8187.833984 226.180603 17190.308594 227.183258 31673.384766 229.235977 7287.348633 250.236969 5610.498047 265.200409 18029.804688 266.258881 50345.644531 267.24408 20429.5625 268.226929 217388.625 277.24762 15987.669922 278.260376 10931.600586 279.261688 93990.476562 295.318695 15463.148438 298.346405 9760.125977 305.24292 6960.166016 309.27179 7707.813965 310.249268 83065.046875 310.28479 23019.248047 311.287537 313490.15625 323.251984 96841.164062 337.267395 14251.237305 338.377502 12852.043945 348.462738 5200.262695 352.61908 5028.313477 355.188202 19245.183594 355.20929 25031.976562 355.278412 1912953.25 355.311005 626096.5625 355.404144 54480.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016349216 PEPMASS=403.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C19H34N2O5S/c1-2-3-4-5-6-7-8-9-10-13-20-15(18(23)24)11-12-17(22)21-16(14-27)19(25)26/h9-10,15-16,20,27H,2-8,11-14H2,1H3,(H,21,22)(H,23,24)(H,25,26)/b10-9+/t15-,16-/m0/s1 INCHIAUX=DEGCQMIOKCJOEA-IGXNXKSNSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349216 SCANS=6189 55.055191 353915.90625 68.050201 251311.6875 69.070633 735470.3125 70.550049 172115.46875 71.086166 164159.53125 76.022453 62874.214844 83.086143 1244681.125 84.044968 4415893.0 85.101463 54628.511719 86.9907 50680.960938 88.022018 93272.578125 92.552422 206598.109375 95.086151 76243.453125 96.04496 167448.625 97.101624 2290903.75 105.000847 106337.414062 111.117027 530619.0 114.055183 14655302.0 119.858963 48063.105469 122.0271 257258.875 129.065918 568338.3125 130.04985 10396300.0 134.027008 98584.710938 142.02063 81215.328125 142.027039 237971.453125 142.049789 36136628.0 142.067627 153416.375 142.072968 241215.953125 153.163361 58880.789062 156.065628 288199.40625 160.060471 228533.421875 170.081131 304041.75 171.076767 109657.953125 171.174088 130290.375 184.096725 111564.960938 185.135284 273611.15625 188.037842 66178.40625 198.112946 168254.703125 199.072098 63169.613281 212.127853 136995.625 226.143265 91788.773438 228.177399 216678.921875 229.162079 56390.445312 233.058792 88014.828125 236.200974 290767.125 254.209732 84694.179688 275.166504 80098.140625 280.18924 242431.328125 282.08548 107131.25 282.141235 475026.28125 282.155823 409070.875 282.205902 72726368.0 282.271606 421419.875 284.513153 63868.945312 314.178589 467794.25 339.210144 120724.984375 357.220032 4752471.5 390.913361 56539.496094 403.225616 10860050.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349217 PEPMASS=332.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C17H33NO5/c1-2-3-4-5-6-7-8-9-10-11-18-14(12-19)16(22)17(23)15(21)13-20/h9-10,12,14-18,20-23H,2-8,11,13H2,1H3/b10-9+/t14-,15+,16+,17+/m0/s1 INCHIAUX=LXULIERANFDTBK-ZVBMZXMJSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349217 SCANS=6190 55.055141 12946.46582 56.705761 1647.892456 57.070572 3886.171387 60.04512 5084.717285 61.01136 5243.700195 62.519241 2183.351562 68.050102 4297.162109 69.067673 1991.603882 69.070648 21014.179688 71.864014 2284.949951 72.04493 9009.551758 73.602043 1808.180542 76.979599 2289.705322 82.206848 1901.702271 83.060883 2073.617432 83.082001 2465.669922 83.086182 34694.4375 84.045029 35365.585938 85.028976 4255.755859 87.067001 1969.221802 88.039719 2955.509277 92.553726 8963.791992 95.085869 3442.16333 96.044777 5019.862793 97.101608 40104.726562 98.060318 5164.8125 102.055199 6453.784668 109.076317 3812.10083 111.116913 8239.496094 112.752808 2384.644043 114.055199 40254.183594 126.054871 9401.853516 130.049973 25595.978516 141.225571 2470.412598 142.049927 29030.882812 144.065475 14287.172852 145.031921 3690.057861 148.06015 8183.842773 151.983582 3656.149902 154.050018 3427.164062 155.886337 2690.531494 160.060272 44231.125 162.075912 39390.335938 170.190277 4901.679688 180.086685 3823.071777 180.173218 2529.945312 182.189896 5187.066895 185.135376 7100.626953 194.190384 9028.826172 199.070984 2804.213623 210.185471 4887.32959 222.647903 5047.135742 223.150681 3246.062012 223.628494 4846.302734 224.200089 3925.338623 230.192612 4007.376709 231.136658 2691.640869 236.200211 2528.700195 238.117508 6987.944336 245.650162 6793.097656 246.631256 30194.207031 252.195297 9519.600586 254.212036 5623.59668 260.203033 4085.090088 262.166138 2761.878906 262.218964 4929.891602 278.211487 2973.89502 282.205963 9473.419922 284.220703 3631.763184 286.707153 3065.801514 291.210602 2979.999512 293.70575 3715.24707 296.220703 11559.1875 300.216431 28377.617188 308.196533 4300.625977 314.231934 190923.6875 315.727753 4802.072754 316.230682 8049.30127 316.7052 13803.061523 324.208099 6677.224121 331.736694 6925.455566 332.242065 109310.242188 332.722534 6937.502441 349.249847 10677.916016 350.255524 6948.049316 351.212128 7301.42334 END IONS BEGIN IONS TITLE=CCMSLIB00016349218 PEPMASS=460.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C21H37N3O6S/c1-2-3-4-5-6-7-8-9-10-13-22-16(21(29)30)11-12-18(25)24-17(15-31)20(28)23-14-19(26)27/h9-10,16-17,22,31H,2-8,11-15H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/b10-9+ INCHIAUX=NSWJBAGEJGKCOT-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349218 SCANS=6191 51.138531 29899.947266 55.019058 5459.306152 55.05294 5081.591309 55.055019 28855.724609 57.070721 8824.864258 58.99556 6831.477051 64.795692 4611.614258 68.050194 40196.601562 69.070633 49907.265625 70.550049 20703.791016 71.086143 13625.905273 75.026917 17439.263672 76.022209 37561.839844 76.039963 6022.518066 81.070633 7377.100586 83.086121 108068.34375 84.044937 412990.75 84.050232 10014.929688 84.081413 6500.967773 88.022339 8879.249023 92.552406 25223.654297 95.086014 17010.021484 96.044861 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280.189941 48666.949219 282.140717 61371.664062 282.155884 49097.425781 282.205841 9498025.0 282.270844 57252.699219 286.184418 10608.327148 291.065125 6384.480957 314.178345 58816.484375 323.962952 7481.995117 339.208282 10596.59082 357.220032 396269.25 385.214508 120727.367188 442.233307 7550.612793 443.219116 50273.140625 460.24646 552787.875 460.424225 47293.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016349219 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-12-16-14(11-13-19)15(17)18/h9-10,14,16,19H,2-8,11-13H2,1H3,(H,17,18)/b10-9+/t14-/m0/s1 INCHIAUX=UNAUIOSYUFTHCP-HBWSCVEGSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349219 SCANS=6192 50.89753 33977.9375 55.05508 873908.0 56.050331 440022.5625 57.07053 156365.546875 57.25985 34056.335938 61.01125 160525.0 67.054672 87478.351562 69.070587 1382735.75 70.065521 44553.199219 71.086128 335477.65625 72.048721 35593.898438 73.011368 387478.28125 75.026863 40947.527344 81.070183 144441.765625 82.324883 33995.390625 83.086067 2475044.5 85.101479 137179.890625 87.026871 334418.5 88.022087 333851.375 88.039841 267103.75 90.03196 95452.0625 90.037682 4205163.5 90.042992 55469.207031 92.548264 67322.585938 92.554573 148002.046875 93.07058 48494.765625 95.080353 45008.230469 95.085938 570430.0 95.467232 41410.265625 97.101562 3583195.5 99.026489 137799.5625 100.039749 93131.3125 101.042107 88390.054688 102.037521 592464.875 102.055267 531891.5 104.052803 147216.78125 109.101387 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288.198608 23607864.0 288.283081 66988.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016349220 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-12-16-14(11-13-19)15(17)18/h9-10,14,16,19H,2-8,11-13H2,1H3,(H,17,18)/b10-9+/t14-/m0/s1 INCHIAUX=UNAUIOSYUFTHCP-HBWSCVEGSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349220 SCANS=6193 53.03952 33492.222656 55.05257 60346.246094 55.055111 848662.1875 56.048229 36189.035156 56.050381 404384.21875 57.070728 143110.9375 61.01133 162865.953125 61.071461 30639.873047 67.054916 119331.4375 69.070641 1486898.0 70.065697 120331.148438 71.08625 356377.25 72.048683 53109.855469 73.011383 405634.125 73.294167 36097.101562 74.024429 45951.855469 74.060577 66449.210938 75.027107 61627.40625 81.070457 152846.203125 81.083733 43313.457031 83.086128 2812993.0 83.090233 31874.470703 85.101723 110486.296875 87.026894 300591.8125 88.022118 328824.9375 88.039841 441022.65625 88.076248 337864.5 90.037712 4565774.0 92.551392 74360.382812 95.085968 494907.90625 96.247543 42295.257812 97.101601 4083886.75 98.060333 152731.6875 99.026573 137358.90625 100.039581 179579.515625 101.042229 52310.660156 102.037552 1346016.0 102.048767 70537.6875 102.055313 515007.5625 104.053108 220629.859375 104.070808 42435.140625 106.606743 50590.105469 107.085648 43849.628906 109.101486 255879.546875 111.117027 999404.0625 111.647057 35187.238281 113.042297 175307.40625 116.070824 1066524.25 118.023857 61835.128906 118.03231 1694506.25 118.038849 29695.332031 119.016487 80065.664062 120.048019 65050.234375 121.100952 62678.25 127.057419 57994.707031 130.032089 77602.4375 130.068466 138536.4375 134.026993 894642.0625 136.042572 5205505.0 141.072617 54010.867188 144.083969 67021.664062 148.030426 53521.34375 148.042572 1886276.625 148.054718 61624.578125 151.147598 48760.601562 158.099701 48610.96875 170.190094 1946343.75 170.204834 75446.085938 182.190186 39047.519531 187.151154 54148.195312 196.205795 510723.84375 199.151306 337258.5 201.14743 63876.902344 201.166962 2933064.0 201.186417 68808.117188 208.206131 100033.945312 210.220871 252828.0625 225.166901 692805.375 228.196198 110031.421875 228.231598 504325.8125 239.684753 50212.171875 242.193298 7255560.0 242.245224 116945.109375 254.210251 67827.179688 256.22699 693052.5 270.188507 913489.1875 271.17215 680385.3125 288.198792 28181122.0 288.24707 2915008.5 288.286011 93222.78125 288.300568 84331.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016349221 PEPMASS=288.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C15H29NO2S/c1-2-3-4-5-6-7-8-9-10-12-16-14(11-13-19)15(17)18/h9-10,14,16,19H,2-8,11-13H2,1H3,(H,17,18)/b10-9+/t14-/m0/s1 INCHIAUX=UNAUIOSYUFTHCP-HBWSCVEGSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349221 SCANS=6194 55.052841 12802.699219 55.055111 99335.757812 56.050419 36966.714844 58.065891 17344.427734 60.973331 9957.856445 61.011501 47466.605469 69.070557 175319.1875 71.086273 33412.5 72.0485 25899.033203 75.026756 13599.740234 83.081589 11851.728516 83.086082 354896.21875 83.090981 23934.53125 85.10186 23830.646484 87.026894 24931.814453 88.022179 19433.625 88.039841 421516.25 88.076347 16057.84375 90.037689 202803.15625 92.550598 49050.953125 95.085983 18105.591797 97.095337 25130.855469 97.10157 427884.1875 98.547592 10171.583984 100.039749 102820.882812 101.690338 11874.494141 102.037529 1557858.0 102.05542 18582.916016 104.053146 88063.351562 104.626083 10511.279297 109.101311 14436.808594 111.117157 95245.0 116.053177 37491.09375 116.070808 21299.623047 118.032356 119231.554688 118.068588 317705.5 118.076752 21727.400391 120.047691 73609.414062 130.032272 90529.507812 130.068542 30597.527344 134.026978 65791.703125 136.042419 261181.765625 144.084167 12857.619141 148.04248 2278516.5 170.189911 84179.164062 185.135986 15080.609375 196.205917 15884.74707 199.151657 42961.296875 201.167465 47977.726562 208.206558 21207.244141 210.077774 10984.677734 213.168228 13856.90625 221.367981 12391.087891 225.165909 24470.621094 235.756775 11125.134766 242.193207 1909548.25 256.207977 14891.167969 260.204041 13738.375977 270.188507 17681.652344 271.171722 20518.677734 288.131409 78734.3125 288.14682 59310.511719 288.198639 12985975.0 288.22522 270208.40625 288.252472 58091.3125 288.265839 64141.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016349222 PEPMASS=278.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C17H31N3/c1-3-4-5-6-7-8-9-10-11-13-20(2)14-12-17-15-18-16-19-17/h10-11,15-16H,3-9,12-14H2,1-2H3,(H,18,19)/b11-10+ INCHIAUX=YCJPNQUWYGOSCY-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349222 SCANS=6195 55.055111 70591.0625 56.050331 8283.390625 56.64278 8389.834961 56.734161 8234.46875 58.918468 8039.04541 63.401409 8408.404297 67.035492 10232.707031 68.050072 16465.28125 69.07058 91509.421875 69.563622 17208.837891 71.086143 16525.25 72.826218 8426.322266 73.065514 27848.242188 74.823227 12314.841797 75.026917 53638.351562 77.022774 45527.726562 83.061043 9295.176758 83.086082 142328.59375 87.433296 8962.054688 91.776466 8731.816406 92.547127 10992.566406 92.552803 34055.128906 92.895638 12850.688477 95.060883 11834.024414 96.069313 11272.485352 97.076424 1230210.5 97.101631 134524.25 106.068741 179785.9375 109.076271 1748496.375 111.11721 16393.009766 114.0914 15949.616211 123.091507 13968.68457 124.086937 513893.125 126.102577 1617524.5 131.117599 26334.011719 135.091705 22171.935547 138.102402 120373.695312 149.10701 34266.660156 152.118042 23344.314453 163.122375 9974.521484 173.128128 69703.476562 182.190125 64479.742188 187.144592 14288.791992 237.23201 17276.478516 249.233429 22708.435547 261.231873 261538.421875 276.243042 28914.900391 277.726837 10182.345703 278.195221 65347.109375 278.210358 42450.191406 278.258575 8921860.0 278.309326 47232.222656 278.321472 56172.765625 278.357697 16618.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016349223 PEPMASS=322.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C18H31N3O2/c1-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21(16)2/h10-11,14-15,17,20H,3-9,12-13H2,1-2H3,(H,22,23)/b11-10+/t17-/m0/s1 INCHIAUX=XQMNLASJNXPXRI-DVQDXYAYSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349223 SCANS=6196 53.9021 13276.205078 53.904991 14703.28125 61.243191 14565.313477 71.424713 14520.075195 76.318481 12712.188477 80.560867 26232.121094 83.060944 92185.523438 83.086052 18636.097656 92.548859 38225.273438 92.554626 36390.671875 95.061073 48888.074219 96.068626 1437646.125 96.074989 35596.0 97.076439 690668.875 97.101631 37969.34375 105.288368 16775.5 109.076317 1823997.75 110.063652 19444.570312 110.071518 743945.5625 110.452797 13969.837891 123.055153 17348.134766 124.086998 3825316.5 125.070702 90811.390625 125.094803 2783821.5 126.102371 130064.328125 134.026535 15999.643555 138.102478 18258.894531 141.065598 33477.546875 152.081512 23652.480469 153.065674 593825.5625 170.092392 103714.171875 172.680634 18214.837891 182.189789 26179.826172 192.174576 66399.320312 199.070877 15617.145508 215.663223 31247.730469 222.299805 16226.975586 223.166977 26843.59375 236.920517 16341.759766 244.895462 15322.296875 247.215942 24980.216797 249.233292 22522.056641 261.230804 42703.269531 276.172119 16846.410156 278.258636 2389711.5 300.252899 28185.003906 300.756104 24767.326172 304.238373 111030.570312 322.167694 53226.742188 322.218842 237894.46875 322.24823 7449276.0 322.326202 39418.316406 322.347717 39872.496094 322.750214 37611.355469 342.929565 16948.822266 END IONS BEGIN IONS TITLE=CCMSLIB00016349224 PEPMASS=244.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCSC INCHI=InChI=1S/C14H29NS/c1-3-4-5-6-7-8-9-10-11-12-15-13-14-16-2/h10-11,15H,3-9,12-14H2,1-2H3/b11-10+ INCHIAUX=FPZRZNHOQVKTAP-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349224 SCANS=6197 50.372181 1552.595825 52.36385 1970.330322 55.05513 19762.875 57.070759 2019.415894 58.06612 1679.940918 69.070557 30458.683594 71.086327 6854.863281 72.081482 15698.330078 73.065727 2080.365234 73.084839 3523.150635 75.018272 5671.927734 75.026993 860840.75 75.035896 6631.82666 78.70031 1730.087891 83.086121 63625.019531 83.091026 3778.446533 85.58828 1781.20874 86.097061 5513.285156 90.037758 8446.001953 91.055473 2127.459229 92.053551 14389.068359 92.55407 6936.414551 97.101601 75665.398438 101.248192 2002.942261 104.053223 28032.494141 109.101707 2907.248535 111.117126 13603.59668 113.18663 2406.078857 171.184662 2313.365723 184.206299 7008.48291 196.206299 4099.132812 198.221436 12561.535156 200.200775 5032.666992 212.200623 5601.739746 227.255936 43711.183594 244.208588 406928.0625 244.258926 20785.564453 244.281601 13681.522461 263.753906 2145.161377 END IONS BEGIN IONS TITLE=CCMSLIB00016349225 PEPMASS=283.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCCNC(C)=O INCHI=InChI=1S/C17H34N2O/c1-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16-19-17(2)20/h10-11,18H,3-9,12-16H2,1-2H3,(H,19,20)/b11-10+ INCHIAUX=KYIMDDSLSPVSSQ-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349225 SCANS=6198 50.50872 11051.942383 53.039429 13686.277344 55.05513 314162.03125 56.07814 12879.703125 57.070808 26498.765625 60.04517 41148.0 65.820763 14019.716797 66.155281 12497.55957 66.841713 16534.095703 69.067657 15557.316406 69.07061 447879.84375 70.065804 141961.5 70.817177 45717.492188 71.086197 60117.0625 72.045082 318921.0 72.081482 908497.875 72.085579 38574.328125 73.065468 32031.900391 75.481819 12824.945312 83.086113 850145.5625 84.081238 132619.75 85.084732 20962.371094 85.101952 23890.380859 92.553627 18980.433594 97.076607 20144.513672 97.09639 13587.326172 97.101532 861853.9375 98.08007 25211.359375 98.097031 14972.961914 98.104408 28167.472656 102.838913 16802.697266 109.101471 32629.039062 111.117126 170340.65625 112.075798 155424.921875 114.070213 32051.775391 114.074966 82896.398438 114.078392 68247.679688 114.091537 11642525.0 114.10804 76681.414062 130.086441 67314.4375 131.090378 45708.808594 131.11026 84010.914062 131.117813 4754869.0 131.138153 26062.261719 143.117676 188012.4375 157.133392 51787.300781 170.189697 19905.482422 173.017685 18165.298828 224.236877 338676.09375 237.240494 33340.769531 238.25177 16049.166016 266.246826 37706.171875 283.134521 22104.503906 283.171844 24334.964844 283.208313 109961.601562 283.223816 52502.121094 283.249878 376917.25 283.273834 16783858.0 283.326111 75763.914062 283.339172 103151.46875 302.30426 18739.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016349226 PEPMASS=228.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCO INCHI=InChI=1S/C14H29NO/c1-2-3-4-5-6-7-8-9-10-12-15-13-11-14-16/h9-10,15-16H,2-8,11-14H2,1H3/b10-9+ INCHIAUX=VXCQWGSCXKCQKV-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349226 SCANS=6199 55.055111 750800.9375 55.057812 32836.910156 56.050289 14549.196289 57.05719 35395.359375 57.070759 115677.796875 58.06601 450371.1875 58.068748 10249.967773 60.071289 11523.626953 65.371468 12674.797852 67.054909 75975.757812 67.143494 12061.045898 69.070641 1201845.625 69.07618 20284.486328 69.630836 14123.291016 70.914513 13230.71875 71.086258 217109.734375 73.065514 76533.5 74.006561 24997.886719 74.060768 238073.96875 75.026627 16524.708984 76.076393 2398648.0 76.079727 40129.753906 77.892097 13217.125 81.070259 66891.242188 83.086151 2177580.5 85.101921 99686.0625 87.026711 20818.035156 88.076248 371278.59375 92.547546 23671.191406 92.553833 76386.257812 95.085861 117596.9375 97.101631 2440841.25 107.085991 13053.360352 108.622078 12662.579102 109.101311 33301.050781 111.117188 457702.03125 111.125076 19025.492188 116.053093 35292.003906 150.200363 14683.31543 168.174606 41908.351562 171.172714 14594.415039 182.190933 18052.894531 184.205246 32510.521484 185.135834 51623.78125 186.184738 16363.003906 196.206848 27877.908203 210.22142 62570.898438 211.151047 34755.390625 228.181335 188301.359375 228.193893 50853.292969 228.232025 15208173.0 228.268219 104781.09375 228.279022 110556.617188 228.29245 46856.648438 242.142532 17645.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016349227 PEPMASS=241.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCCN INCHI=InChI=1S/C15H32N2/c1-2-3-4-5-6-7-8-9-11-14-17-15-12-10-13-16/h9,11,17H,2-8,10,12-16H2,1H3/b11-9+ INCHIAUX=HKWHFJVRZHWUKY-PKNBQFBNSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349227 SCANS=6200 55.05508 107869.265625 64.406769 13558.064453 66.902008 15840.992188 67.054909 28064.507812 67.913971 14983.916016 69.070572 197566.390625 70.065819 438996.71875 71.086258 25223.242188 72.081467 4615344.5 72.089813 25882.884766 73.065422 219297.078125 78.001137 14376.498047 83.086113 278552.71875 84.044838 25801.951172 84.081413 117768.539062 89.107468 19873.671875 92.552963 54360.449219 96.692574 16297.124023 97.101532 325666.21875 103.945557 18000.716797 109.101334 53161.421875 111.11702 71970.375 170.190048 33907.496094 224.236893 5582517.0 241.229141 87584.960938 241.263351 2433832.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349228 PEPMASS=314.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/CCCCCCCC)C(=O)O INCHI=InChI=1S/C17H31NO2S/c1-3-5-6-7-8-9-10-11-12-13-18-16(17(19)20)15-21-14-4-2/h4,11-12,16,18H,2-3,5-10,13-15H2,1H3,(H,19,20)/b12-11+/t16-/m0/s1 INCHIAUX=PMLVGXWCEFKFFE-PCUGXKRQSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349228 SCANS=6201 50.510872 6150.860352 50.588638 4877.404297 55.05508 156137.25 57.07066 26364.851562 58.141121 6878.229004 65.070061 6939.235352 67.054932 16188.603516 69.070587 218180.453125 71.086304 41766.742188 73.007172 16087.137695 73.011337 542181.625 73.014763 6124.084473 73.015671 10981.625 74.636932 6318.680176 77.066887 6367.924316 78.17276 7458.053223 78.565987 7420.767578 81.070213 11255.666992 83.086082 434573.6875 83.090111 4640.472656 84.076279 11899.287109 84.081329 278584.6875 85.101761 13430.010742 88.040077 9593.722656 92.549744 18792.041016 95.085762 8976.350586 96.081169 574464.1875 96.087593 16883.896484 96.090279 9706.506836 97.10157 612751.0625 97.106613 5451.826172 97.110718 10109.994141 98.096687 123639.945312 111.117043 131457.96875 112.076813 6519.901855 114.091507 1260880.125 115.024307 7853.34375 116.05304 7041.387207 117.995537 10804.487305 120.011101 13280.219727 126.683189 7112.921875 130.086166 343254.8125 142.086121 3031496.75 142.10878 18479.929688 143.036804 18134.535156 145.031586 2509660.75 145.055176 20774.798828 162.058075 331074.125 162.071991 10743.046875 170.190201 79401.820312 174.057892 13412.147461 174.426788 7014.870605 230.193085 14540.318359 236.236832 1186089.75 254.248428 33583.175781 264.231537 26629.341797 268.262939 838022.3125 282.242188 1511508.375 314.215698 286795.46875 314.268188 5041988.0 314.342896 36655.746094 314.365692 14041.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016349229 PEPMASS=314.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/CCCCCCCC)C(=O)O INCHI=InChI=1S/C17H31NO2S/c1-3-5-6-7-8-9-10-11-12-13-18-16(17(19)20)15-21-14-4-2/h4,11-12,16,18H,2-3,5-10,13-15H2,1H3,(H,19,20)/b12-11+/t16-/m0/s1 INCHIAUX=PMLVGXWCEFKFFE-PCUGXKRQSA-N PUBMED=trans-2-Undecenal_Amine_batch5_P5_B7.mzML:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349229 SCANS=6202 55.055019 4050.188965 61.022511 2203.349365 69.070633 11186.595703 71.085983 2708.810303 73.011276 21009.019531 83.08606 24080.771484 84.081284 12450.114258 92.550926 11564.571289 95.060783 11260.494141 96.081207 29982.261719 97.10157 29436.78125 98.096733 5520.904785 111.116837 7463.005859 114.083427 2341.84375 114.091537 62745.441406 129.349533 2386.13501 130.086243 16470.460938 131.036957 35678.394531 136.099808 2163.284424 142.086151 149144.46875 143.036911 54179.867188 145.031677 106472.648438 146.767105 2073.845703 162.057968 14135.90918 170.190598 2775.04541 184.2061 6847.063965 230.193375 24442.960938 230.247437 3494.070557 236.214325 4119.982422 236.236847 56855.113281 268.263092 45265.015625 282.242065 84929.335938 314.234375 142289.59375 314.268402 256252.203125 314.305969 5013.59082 END IONS BEGIN IONS TITLE=CCMSLIB00016349230 PEPMASS=211.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCP(=O)(O)O INCHI=InChI=1S/C6H15N2O4P/c1-5(4-6(7)9)8-2-3-13(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H2,10,11,12) INCHIAUX=WGADDICCWXIZCG-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349230 SCANS=6203 65.383186 7062.567871 80.974533 26503.248047 84.441353 7083.242188 86.25753 8067.836914 91.32029 7982.843262 92.549461 18597.763672 92.555023 14861.541992 108.021378 66648.953125 109.005051 49112.585938 124.755363 9416.0625 126.031349 25382.251953 134.036362 87724.070312 134.875183 7040.523438 135.648193 7231.936523 142.586136 7338.603027 152.021423 42882.15625 152.027008 36476.257812 152.047043 7026569.5 152.067093 55022.019531 152.072037 40674.835938 152.117569 59202.175781 166.095093 90762.195312 169.094437 10493.436523 169.964203 10494.567383 169.970657 15710.805664 169.985703 486105.21875 176.079193 87177.148438 177.06279 17658.40625 193.106094 26252.486328 194.057281 13797.56543 194.089813 57566.171875 211.084244 851445.125 211.115494 279831.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016349231 PEPMASS=233.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCP(=O)(O)O INCHI=InChI=1S/C6H15N2O4P/c1-5(4-6(7)9)8-2-3-13(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H2,10,11,12) INCHIAUX=WGADDICCWXIZCG-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349231 SCANS=6204 61.93108 10334.0 69.685402 10960.00293 83.970543 12444.499023 92.549294 15935.4375 92.553886 21785.085938 96.88871 11766.386719 101.971992 11275.197266 112.087044 23430.310547 125.06855 13623.922852 130.00293 151232.4375 131.630829 12744.841797 145.997757 21925.873047 148.013306 501622.59375 156.018356 2319095.0 164.920242 34740.589844 165.141739 14898.339844 173.065338 17287.064453 173.997955 29869.304688 174.029022 4013918.25 179.738632 14633.424805 191.077271 80298.109375 191.091782 13132.274414 192.039566 33948.949219 215.055466 211807.734375 216.038513 21091.341797 216.071198 15342.439453 233.065994 2905979.75 233.098236 467651.125 233.150177 24813.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016349232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C12H16N2O3/c1-8(7-10(13)15)14-11(12(16)17)9-5-3-2-4-6-9/h2-6,8,11,14H,7H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=HJSPGLUHJHWKLA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349232 SCANS=6205 50.781391 63316.316406 79.054893 225519.484375 79.667313 74771.78125 86.060112 90275.945312 89.592613 94376.234375 92.553001 250831.375 100.633713 73106.46875 103.087143 257436.953125 106.065422 845496.5625 106.532738 73206.664062 107.049362 599693.9375 125.126297 83763.546875 132.080811 8664530.0 135.033203 138415.609375 135.044037 6780120.5 135.05481 153095.765625 150.09137 947788.5625 174.091202 430913.71875 178.053635 395420.46875 178.061432 268466.46875 178.086121 52316904.0 178.118286 337777.3125 178.127533 114720.9375 191.100296 96767.734375 191.117828 2850248.0 205.465454 86938.90625 237.09874 182854.03125 237.123123 4149408.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349233 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C12H16N2O3/c1-8(7-10(13)15)14-11(12(16)17)9-5-3-2-4-6-9/h2-6,8,11,14H,7H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=HJSPGLUHJHWKLA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349233 SCANS=6206 57.702911 1616.229492 60.834862 1991.517456 62.631649 1585.915039 69.59726 1636.093994 74.567383 1655.017334 83.443748 1538.862915 86.210823 1803.934937 115.086594 4584.898926 132.080887 12287.058594 133.100784 5137.371582 134.104614 14681.462891 135.044357 4602.079102 178.069672 3114.190918 178.086197 181646.5625 178.120514 3073.433594 198.161926 1990.032227 237.123138 14866.789062 237.161758 2715.872803 237.183197 3632.821289 END IONS BEGIN IONS TITLE=CCMSLIB00016349234 PEPMASS=259.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C12H16N2O3/c1-8(7-10(13)15)14-11(12(16)17)9-5-3-2-4-6-9/h2-6,8,11,14H,7H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=HJSPGLUHJHWKLA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349234 SCANS=6207 54.346729 80877.867188 63.78352 92411.21875 66.325577 100458.640625 78.366699 96293.710938 92.550079 201019.390625 92.554817 114810.929688 108.042137 181678.71875 125.049751 312699.9375 125.068672 43692596.0 156.078445 2311983.0 157.025848 203101.859375 160.624725 103353.109375 174.088577 445743.5625 197.104996 366749.6875 198.089539 790587.6875 199.537048 123753.453125 200.067703 1209385.875 215.11702 114176.796875 235.702484 104342.90625 259.105103 14051302.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349235 PEPMASS=312.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H17N3O6/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-11(17)10(6-8)16(21)22/h2-3,6-7,9,15,17H,4-5H2,1H3,(H2,14,18)(H,19,20)/t7?,9-/m0/s1 INCHIAUX=JRAFTPYLHLVPKK-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349235 SCANS=6208 52.634289 1657.261841 67.587288 1615.916504 84.23822 2378.322754 91.04924 2205.944824 93.522308 2204.897217 105.070267 9551.336914 106.073624 4749.166504 115.086693 3111.857178 122.096611 7346.554199 123.100067 6800.118652 124.10334 3359.696045 133.101135 9671.244141 156.141327 1980.372192 164.152496 4327.469727 173.128128 2988.748047 181.060486 17086.523438 181.550934 1947.651245 181.771667 2040.882202 191.139236 6866.57373 201.162903 2853.582764 207.076401 89788.953125 207.093338 2485.833984 225.086136 2481.890869 253.081635 164757.296875 265.604309 2133.95459 266.113831 4009.953125 312.086121 2344.688232 312.116791 13441.658203 312.361145 6316.184082 END IONS BEGIN IONS TITLE=CCMSLIB00016349236 PEPMASS=312.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H17N3O6/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-11(17)10(6-8)16(21)22/h2-3,6-7,9,15,17H,4-5H2,1H3,(H2,14,18)(H,19,20)/t7?,9-/m0/s1 INCHIAUX=JRAFTPYLHLVPKK-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349236 SCANS=6209 53.467129 2059.067139 60.482422 1921.771118 61.89312 1836.022705 71.982567 2191.627197 75.776657 2014.703369 83.12175 2132.7146 86.01487 2816.541748 87.337547 2119.992188 92.552963 4452.160156 158.43309 2423.753662 164.034241 2570.682617 166.049805 4506.278809 168.028732 9648.202148 181.047256 1466.505737 181.060516 77696.304688 193.132889 2179.818115 207.076248 358466.0625 210.03891 7619.609863 225.086884 9676.893555 249.08728 2798.100098 253.026855 4383.534668 253.081604 624890.9375 266.113251 19967.478516 312.118378 54102.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016349237 PEPMASS=312.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H17N3O6/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-11(17)10(6-8)16(21)22/h2-3,6-7,9,15,17H,4-5H2,1H3,(H2,14,18)(H,19,20)/t7?,9-/m0/s1 INCHIAUX=JRAFTPYLHLVPKK-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349237 SCANS=6210 52.787521 1586.225708 65.321022 1605.570312 88.940208 2215.012207 92.549438 2702.289062 92.554123 3400.416992 133.101196 12725.995117 140.037506 17574.072266 159.409454 2079.696045 161.083298 2028.179688 164.08165 1952.012573 168.029495 3111.186035 180.489517 2328.67749 181.060883 20243.40625 185.891312 2191.845215 207.076294 97576.195312 253.042221 3267.507324 253.081604 173850.03125 266.11377 6545.078613 295.097412 2571.24707 306.730194 2704.095459 312.117706 12873.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016349238 PEPMASS=312.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H17N3O6/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-11(17)10(6-8)16(21)22/h2-3,6-7,9,15,17H,4-5H2,1H3,(H2,14,18)(H,19,20)/t7?,9-/m0/s1 INCHIAUX=JRAFTPYLHLVPKK-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349238 SCANS=6211 53.978088 1558.154297 54.016521 1748.271729 58.49157 1678.610107 60.045212 1905.706665 60.459358 1618.797607 73.828667 1851.216309 84.933617 1962.057129 92.551407 4566.53125 93.410896 1787.699585 95.778732 1800.190796 103.787758 1808.763916 115.086906 3697.386963 133.101196 3613.235107 143.474777 1964.063843 144.08075 4305.250977 152.070724 4906.313965 166.049896 3463.217773 168.029037 6112.046875 181.060516 43363.953125 191.137466 2040.914673 201.106506 4021.939453 207.047348 3206.711426 207.076324 186458.96875 210.039368 5199.995117 225.087646 4142.682129 226.137314 3089.665527 253.081635 310965.09375 253.109619 4147.827148 253.148483 5767.144043 266.113647 15991.115234 312.118134 20107.992188 312.362823 9122.233398 END IONS BEGIN IONS TITLE=CCMSLIB00016349239 PEPMASS=334.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H17N3O6/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-11(17)10(6-8)16(21)22/h2-3,6-7,9,15,17H,4-5H2,1H3,(H2,14,18)(H,19,20)/t7?,9-/m0/s1 INCHIAUX=JRAFTPYLHLVPKK-NETXQHHPSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349239 SCANS=6212 60.986649 1796.82019 65.463943 2191.035889 71.982567 6572.928223 80.688843 1921.569702 85.018959 4259.530762 86.015312 9486.46582 92.5485 2195.063477 92.553658 6618.678223 108.041924 5114.946289 125.068657 24645.767578 145.874802 2039.512085 182.065414 5148.743164 188.031586 21185.511719 217.856812 2707.819336 231.073349 4195.53418 249.048233 4943.751953 275.063446 170763.703125 305.173676 2738.482666 334.100372 275582.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349240 PEPMASS=276.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CC(N)=O)c2c1 INCHI=InChI=1S/C15H21N3O2/c1-10(7-15(16)19)17-6-5-11-9-18-14-4-3-12(20-2)8-13(11)14/h3-4,8-10,17-18H,5-7H2,1-2H3,(H2,16,19) INCHIAUX=IYKCHGBEPMILIL-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349240 SCANS=6213 56.05022 289964.9375 58.67054 112706.882812 59.937031 80632.757812 75.96656 101218.953125 86.060951 125726.289062 90.621071 103663.132812 92.548332 220852.1875 92.554108 330679.09375 94.154297 106254.078125 98.06044 1923525.875 103.086708 393980.875 115.0868 9284776.0 118.791107 103266.859375 120.526154 110598.054688 123.396637 108912.265625 130.065262 156821.109375 131.073425 151835.15625 142.064819 154507.53125 143.073013 443993.71875 146.096832 115857.703125 148.075546 440283.03125 159.067566 1367367.25 162.091507 804823.0625 172.111984 161678.0 174.059601 585230.625 174.091171 79664464.0 174.122971 450366.5 174.131012 214311.6875 188.106781 1607845.25 196.281113 121936.914062 200.106842 1938879.875 216.494461 115193.210938 217.133331 18873886.0 276.170319 10774417.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349241 PEPMASS=276.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CC(N)=O)c2c1 INCHI=InChI=1S/C15H21N3O2/c1-10(7-15(16)19)17-6-5-11-9-18-14-4-3-12(20-2)8-13(11)14/h3-4,8-10,17-18H,5-7H2,1-2H3,(H2,16,19) INCHIAUX=IYKCHGBEPMILIL-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349241 SCANS=6214 52.016171 364631.09375 56.05024 1251849.5 60.07769 364540.5625 60.30138 362281.375 61.211391 404902.21875 74.943413 441840.4375 86.060493 909993.125 92.554153 784583.4375 98.060532 8574060.0 103.086769 1810985.875 104.889122 476549.40625 109.02446 457198.15625 109.449478 435050.75 115.086853 39038928.0 115.093582 603845.6875 115.098869 626476.0 131.073013 756316.9375 143.072906 1328477.75 144.081085 669529.6875 148.075562 2231447.25 159.067795 6351272.0 162.079315 553045.1875 162.090881 3099747.25 174.050507 1006732.75 174.091278 328748512.0 174.122803 1957229.625 174.130951 726035.1875 179.45845 434407.65625 188.106827 6309535.0 200.107071 8427071.0 217.133423 76710784.0 276.170532 44451620.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349242 PEPMASS=276.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CC(N)=O)c2c1 INCHI=InChI=1S/C15H21N3O2/c1-10(7-15(16)19)17-6-5-11-9-18-14-4-3-12(20-2)8-13(11)14/h3-4,8-10,17-18H,5-7H2,1-2H3,(H2,16,19) INCHIAUX=IYKCHGBEPMILIL-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349242 SCANS=6215 52.741631 48118.117188 53.767311 56126.164062 56.050228 200708.65625 56.962002 57466.183594 56.965599 52830.722656 61.257191 51315.726562 72.815567 64390.949219 92.549187 118429.1875 92.554497 123776.625 98.054512 97350.5625 98.060478 937566.1875 103.086906 161952.484375 115.086891 4312720.5 115.094177 68887.257812 115.977348 56038.144531 116.891701 59413.179688 131.072357 75171.882812 143.072739 188219.40625 148.07547 188248.40625 157.910461 67737.28125 159.067963 585611.625 162.091446 404483.15625 174.091293 35519940.0 174.122711 271073.5 188.106827 664518.4375 200.107132 951620.6875 217.133469 8853875.0 276.139709 152520.015625 276.170502 4627908.5 276.201813 102603.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016349243 PEPMASS=216.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(=N)NCCCCN INCHI=InChI=1S/C9H21N5O/c1-7(6-8(11)15)14-9(12)13-5-3-2-4-10/h7H,2-6,10H2,1H3,(H2,11,15)(H3,12,13,14) INCHIAUX=GZAVLWUIQPBIDE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349243 SCANS=6216 56.050499 78841.820312 60.056469 150708.296875 69.356552 72959.476562 72.081558 1177662.125 80.834877 105649.679688 92.552467 639748.625 95.422394 81049.367188 97.076607 902146.3125 98.096931 13697637.0 114.102913 23707958.0 115.122948 144929.671875 131.120026 188724.40625 131.129211 2187182.5 140.118149 1358353.5 157.133316 4730820.0 157.144913 8438661.0 157.154022 152638.578125 160.688416 98392.671875 174.160721 205584.484375 182.128983 458951.03125 199.155716 1076136.125 203.451157 105300.0 216.181824 26171362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349244 PEPMASS=216.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCNC(=N)N INCHI=InChI=1S/C9H21N5O/c1-7(6-8(10)15)13-4-2-3-5-14-9(11)12/h7,13H,2-6H2,1H3,(H2,10,15)(H4,11,12,14) INCHIAUX=LUPQICKWSFEFOA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349244 SCANS=6217 56.050499 78841.820312 60.056469 150708.296875 69.356552 72959.476562 72.081558 1177662.125 80.834877 105649.679688 92.552467 639748.625 95.422394 81049.367188 97.076607 902146.3125 98.096931 13697637.0 114.102913 23707958.0 115.122948 144929.671875 131.120026 188724.40625 131.129211 2187182.5 140.118149 1358353.5 157.133316 4730820.0 157.144913 8438661.0 157.154022 152638.578125 160.688416 98392.671875 174.160721 205584.484375 182.128983 458951.03125 199.155716 1076136.125 203.451157 105300.0 216.181824 26171362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349245 PEPMASS=262.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C9H19N5O4/c1-5(4-7(10)15)13-6(8(16)17)2-3-18-14-9(11)12/h5-6,13H,2-4H2,1H3,(H2,10,15)(H,16,17)(H4,11,12,14)/t5?,6-/m0/s1 INCHIAUX=AJSBZQASPUUEAC-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349245 SCANS=6218 53.260731 24600.197266 58.040878 33846.3125 58.06604 36897.613281 60.04509 80676.21875 65.193466 21051.777344 66.081703 23679.101562 72.045143 114775.4375 74.060783 149338.8125 76.051308 229701.125 81.951157 27874.65625 82.065857 80906.085938 84.056442 27885.976562 84.081352 419603.28125 85.040298 56342.496094 86.06115 34883.222656 90.977547 27121.949219 92.548431 58916.464844 92.554413 71843.351562 100.07621 94435.140625 102.06665 719068.75 109.2024 24048.939453 116.08213 4222301.0 118.043556 31914.650391 118.050163 1154033.625 124.075897 249126.640625 126.052742 40715.167969 126.844437 25311.232422 128.070724 568641.625 132.077469 27868.839844 141.102173 2670950.25 142.086868 26999.078125 142.097595 79019.585938 144.065445 94455.21875 159.1241 815307.4375 159.136856 55491.695312 160.071609 4888141.0 161.092468 48081.589844 170.081589 48298.949219 177.098007 357967.5 185.103348 63879.980469 187.107529 169733.203125 203.1138 4403745.5 216.145111 47016.210938 221.061371 137704.171875 245.124435 74754.164062 262.150848 3579736.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349246 PEPMASS=284.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C9H19N5O4/c1-5(4-7(10)15)13-6(8(16)17)2-3-18-14-9(11)12/h5-6,13H,2-4H2,1H3,(H2,10,15)(H,16,17)(H4,11,12,14)/t5?,6-/m0/s1 INCHIAUX=AJSBZQASPUUEAC-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349246 SCANS=6219 56.941349 14463.266602 58.727421 13861.902344 71.262993 12974.058594 81.030487 19851.339844 83.054688 12035.393555 92.548477 25577.347656 92.553719 25779.121094 96.042633 128556.421875 98.032784 41979.335938 108.042236 42535.835938 109.05011 59733.695312 110.021461 49041.332031 120.453506 14191.486328 123.053108 35545.691406 125.060539 18580.882812 125.068489 86834.6875 134.032593 52329.628906 137.068222 30494.394531 139.046982 28517.960938 140.031677 371718.6875 141.039276 27099.013672 148.034439 85194.273438 150.052567 16007.990234 150.558243 14988.195312 151.084335 42253.21875 152.043259 110546.53125 155.011475 13005.313477 155.089767 28678.310547 162.824799 13604.023438 164.069 20335.238281 166.046021 17324.878906 167.080032 15275.075195 181.057281 25145.816406 181.071884 36580.632812 181.10585 853675.0 181.122208 31762.113281 182.053528 1464841.125 189.397644 16491.162109 199.080002 345923.34375 209.089569 1022131.375 211.072189 15292.217773 223.116135 26414.039062 224.078278 29348.162109 224.100372 726109.3125 224.117157 19185.082031 225.063065 18408.546875 225.095856 952182.5625 243.042923 51148.160156 266.121948 232650.453125 284.132721 3971680.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349247 PEPMASS=262.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H19N5O4/c1-5(4-7(11)15)13-9(12)14-18-3-2-6(10)8(16)17/h5-6H,2-4,10H2,1H3,(H2,11,15)(H,16,17)(H3,12,13,14)/t5?,6-/m0/s1 INCHIAUX=OAQJVOIGKWESCM-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349247 SCANS=6220 53.260731 24600.197266 58.040878 33846.3125 58.06604 36897.613281 60.04509 80676.21875 65.193466 21051.777344 66.081703 23679.101562 72.045143 114775.4375 74.060783 149338.8125 76.051308 229701.125 81.951157 27874.65625 82.065857 80906.085938 84.056442 27885.976562 84.081352 419603.28125 85.040298 56342.496094 86.06115 34883.222656 90.977547 27121.949219 92.548431 58916.464844 92.554413 71843.351562 100.07621 94435.140625 102.06665 719068.75 109.2024 24048.939453 116.08213 4222301.0 118.043556 31914.650391 118.050163 1154033.625 124.075897 249126.640625 126.052742 40715.167969 126.844437 25311.232422 128.070724 568641.625 132.077469 27868.839844 141.102173 2670950.25 142.086868 26999.078125 142.097595 79019.585938 144.065445 94455.21875 159.1241 815307.4375 159.136856 55491.695312 160.071609 4888141.0 161.092468 48081.589844 170.081589 48298.949219 177.098007 357967.5 185.103348 63879.980469 187.107529 169733.203125 203.1138 4403745.5 216.145111 47016.210938 221.061371 137704.171875 245.124435 74754.164062 262.150848 3579736.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349248 PEPMASS=284.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H19N5O4/c1-5(4-7(11)15)13-9(12)14-18-3-2-6(10)8(16)17/h5-6H,2-4,10H2,1H3,(H2,11,15)(H,16,17)(H3,12,13,14)/t5?,6-/m0/s1 INCHIAUX=OAQJVOIGKWESCM-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349248 SCANS=6221 56.941349 14463.266602 58.727421 13861.902344 71.262993 12974.058594 81.030487 19851.339844 83.054688 12035.393555 92.548477 25577.347656 92.553719 25779.121094 96.042633 128556.421875 98.032784 41979.335938 108.042236 42535.835938 109.05011 59733.695312 110.021461 49041.332031 120.453506 14191.486328 123.053108 35545.691406 125.060539 18580.882812 125.068489 86834.6875 134.032593 52329.628906 137.068222 30494.394531 139.046982 28517.960938 140.031677 371718.6875 141.039276 27099.013672 148.034439 85194.273438 150.052567 16007.990234 150.558243 14988.195312 151.084335 42253.21875 152.043259 110546.53125 155.011475 13005.313477 155.089767 28678.310547 162.824799 13604.023438 164.069 20335.238281 166.046021 17324.878906 167.080032 15275.075195 181.057281 25145.816406 181.071884 36580.632812 181.10585 853675.0 181.122208 31762.113281 182.053528 1464841.125 189.397644 16491.162109 199.080002 345923.34375 209.089569 1022131.375 211.072189 15292.217773 223.116135 26414.039062 224.078278 29348.162109 224.100372 726109.3125 224.117157 19185.082031 225.063065 18408.546875 225.095856 952182.5625 243.042923 51148.160156 266.121948 232650.453125 284.132721 3971680.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349249 PEPMASS=239.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H18N2O3/c1-8(6-12(13)17)14-5-4-9-2-3-10(15)11(16)7-9/h2-3,7-8,14-16H,4-6H2,1H3,(H2,13,17) INCHIAUX=BVQAWWZMYWWWRF-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349249 SCANS=6222 50.57291 158211.109375 57.51635 127404.960938 63.88937 131330.140625 81.383347 157367.265625 91.055161 557357.3125 92.550911 286414.625 97.80632 158474.4375 103.086937 731905.6875 119.049454 652039.1875 135.555084 167136.734375 137.059662 37179716.0 137.172363 183336.4375 163.075211 942097.625 180.068924 893191.5 180.075272 538185.875 180.101791 110561144.0 180.128128 589945.375 180.134705 892340.25 203.565262 169035.984375 239.138809 19691574.0 239.189117 196612.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349250 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCC(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(5-7(9)11)10-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=STLIUCONKKOLLY-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349250 SCANS=6223 69.034279 865024.875 70.065964 862110.6875 71.069153 519521.21875 71.836273 552708.75 84.081497 622514.6875 86.060707 1439523.125 87.044632 9284031.0 92.552643 1219384.375 112.076027 62352628.0 113.079536 2017039.25 129.102203 5312989.0 130.065903 2727284.5 130.086334 385004032.0 130.106079 12765327.0 130.112854 452022.09375 139.502365 508154.1875 154.086243 16803164.0 162.241165 492531.8125 189.123413 50244756.0 189.141388 1980721.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349251 PEPMASS=189.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCC(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(5-7(9)11)10-4-2-3-8(12)13/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=STLIUCONKKOLLY-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349251 SCANS=6224 53.22506 1613.102295 58.065811 2430.33252 60.056641 9131.512695 62.232559 1682.838379 73.429047 1728.690796 84.081337 81713.90625 84.881218 1869.595581 85.065536 2774.880615 86.097099 13157.540039 87.044563 3245.82251 90.923737 1708.551392 92.551598 7206.137695 100.111992 2301.887207 102.091362 3168.538086 105.069397 2952.696289 111.091843 2962.896729 112.075981 23882.689453 126.102562 30591.023438 127.086639 8030.59375 128.118271 2728.78125 129.102097 3521.830811 130.002625 7993.411133 130.086227 245483.546875 130.105942 7134.064453 130.122574 3579.825684 133.100616 4650.746094 143.117554 2347.591064 144.081711 11054.1875 144.102631 16097.707031 144.112991 335015.0 146.113327 2279.155273 147.111908 6488.826172 148.01326 70880.367188 154.086243 5356.491699 155.081131 5951.486328 160.128784 3069.817139 171.124191 3175.67041 172.107834 115128.398438 172.122986 2392.70874 189.065567 5478.121582 189.100098 6093.282715 189.104843 5700.047852 189.134552 492429.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349252 PEPMASS=197.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C9H16N4O/c1-7(4-9(10)14)12-3-2-8-5-11-6-13-8/h5-7,12H,2-4H2,1H3,(H2,10,14)(H,11,13) INCHIAUX=OLZNXMNXMXABNV-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349252 SCANS=6225 54.684479 2167.243408 56.926842 2277.664795 83.060753 4842.444336 86.060677 4541.208984 92.552559 13245.489258 95.055847 1713.518555 95.060829 113531.078125 101.633774 2722.616943 109.512718 2839.441162 112.087173 81226.914062 115.086617 3582.124512 118.468674 2580.665771 120.827599 2930.041016 125.068527 5680.56543 135.067902 8301.536133 138.053009 43559.019531 138.074463 5334.184082 138.080475 19267.466797 138.102509 2606948.5 138.119553 11069.191406 138.124802 16633.597656 138.13118 6795.598145 150.091324 132870.5625 155.914124 2715.246582 155.928925 2872.69751 179.117859 11580.213867 180.113281 6087.291504 197.037781 39019.554688 197.089966 24226.480469 197.139633 412651.78125 198.161102 4092.651855 END IONS BEGIN IONS TITLE=CCMSLIB00016349253 PEPMASS=197.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C9H16N4O/c1-7(4-9(10)14)12-3-2-8-5-11-6-13-8/h5-7,12H,2-4H2,1H3,(H2,10,14)(H,11,13) INCHIAUX=OLZNXMNXMXABNV-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349253 SCANS=6226 56.050652 31744.949219 68.05011 35848.941406 75.690277 26565.556641 77.747238 28903.810547 79.950012 21235.103516 83.061028 113363.234375 86.060417 28632.001953 88.638573 21759.001953 92.551933 200592.25 95.055908 30566.517578 95.060837 2438109.5 110.071991 29108.560547 110.72332 28817.771484 112.08075 24315.994141 112.087227 1427309.625 115.086937 123411.625 121.076279 42536.074219 126.537613 27965.259766 138.054611 51366.601562 138.073959 115043.8125 138.080612 440418.09375 138.085052 408951.78125 138.102554 54883092.0 138.120071 176104.640625 138.124863 371658.1875 138.131119 142149.953125 138.137299 69872.867188 138.144791 50471.398438 138.15596 43374.207031 180.112366 176535.640625 197.102173 39771.050781 197.139664 8910580.0 214.617798 28163.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016349254 PEPMASS=197.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C9H16N4O/c1-7(4-9(10)14)12-3-2-8-5-11-6-13-8/h5-7,12H,2-4H2,1H3,(H2,10,14)(H,11,13) INCHIAUX=OLZNXMNXMXABNV-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349254 SCANS=6227 51.11264 260686.5 63.744671 361098.84375 67.504601 333471.53125 68.050346 408363.6875 82.684914 316309.84375 83.06086 530258.0625 84.475983 321255.46875 90.245087 366627.71875 92.551529 695815.8125 95.060883 16393777.0 95.066978 854562.3125 108.171997 311735.53125 112.087227 8929992.0 115.086746 582208.375 116.429077 371841.84375 122.816391 450140.65625 137.64299 361813.4375 138.060944 464908.0 138.074524 552486.1875 138.080215 2030820.0 138.084854 1560295.5 138.102539 309737472.0 138.119797 1808944.125 138.124557 1908083.75 138.131149 934795.6875 146.242554 360798.625 180.112152 851077.8125 197.139648 46140024.0 197.177994 449239.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349255 PEPMASS=219.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C9H16N4O/c1-7(4-9(10)14)12-3-2-8-5-11-6-13-8/h5-7,12H,2-4H2,1H3,(H2,10,14)(H,11,13) INCHIAUX=OLZNXMNXMXABNV-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349255 SCANS=6228 55.295719 35950.027344 66.005913 30668.558594 67.427818 30339.666016 69.897797 33074.328125 71.362549 34059.757812 72.189827 36830.644531 92.551537 142634.015625 138.102814 185859.671875 144.293732 36975.101562 151.924637 33271.769531 160.084442 5571248.5 168.912094 35085.851562 172.819672 35326.65625 178.09819 37654.582031 189.455948 36730.464844 219.12146 13506127.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349256 PEPMASS=274.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H23N5O3/c1-7(6-9(13)17)16-11(14)15-5-3-2-4-8(12)10(18)19/h7-8H,2-6,12H2,1H3,(H2,13,17)(H,18,19)(H3,14,15,16)/t7?,8-/m0/s1 INCHIAUX=NCOKVBGKKKDKNE-MQWKRIRWSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349256 SCANS=6229 54.01762 49772.449219 55.59351 51299.855469 58.985149 47741.523438 60.05632 135679.03125 80.202118 64190.578125 84.081337 1931647.75 84.867912 67922.882812 86.097092 360057.5625 89.629768 61634.453125 92.550163 187226.359375 96.081146 200076.203125 99.092247 291936.5 103.086769 129791.90625 111.09201 177078.4375 112.075813 83393.171875 112.104469 124963.070312 112.112411 3314109.75 126.102692 1175195.625 127.086327 353027.59375 128.118271 1086640.25 129.138702 190414.265625 130.086029 381457.75 140.070923 78966.257812 144.113098 6700001.5 145.14444 102599.125 154.097595 152711.875 154.133636 969123.4375 155.117783 1564994.125 156.101822 1208873.625 170.128281 73860.382812 171.160324 8045282.5 172.108002 902006.0625 173.128418 183630.546875 177.965012 64755.765625 188.12645 100706.554688 189.134491 11275609.0 192.850708 63246.878906 198.109665 51503.082031 198.123596 2480240.25 214.154678 220450.703125 215.150253 4109880.0 232.16568 110681.304688 240.134247 105690.6875 257.160461 635783.5625 274.124725 99125.429688 274.187073 18095770.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349257 PEPMASS=296.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H23N5O3/c1-7(6-9(13)17)16-11(14)15-5-3-2-4-8(12)10(18)19/h7-8H,2-6,12H2,1H3,(H2,13,17)(H,18,19)(H3,14,15,16)/t7?,8-/m0/s1 INCHIAUX=NCOKVBGKKKDKNE-MQWKRIRWSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349257 SCANS=6230 51.229271 14980.825195 52.87373 14489.098633 55.173561 17239.857422 57.34668 15443.167969 63.36237 15762.170898 66.044907 16998.144531 66.754204 17560.802734 90.977173 349520.90625 91.980476 108811.953125 92.554489 52577.125 106.063057 46978.800781 106.416847 20485.210938 125.068733 144134.0 147.651337 19364.693359 149.068771 73911.554688 150.052292 103422.789062 151.120605 259976.75 152.068161 26031.283203 158.96431 155118.015625 159.967056 170152.828125 166.095123 247260.0625 169.094925 20166.480469 176.079468 531143.25 176.115448 204535.21875 177.063065 53133.792969 177.099396 97310.296875 178.084122 68631.140625 193.106262 111858.304688 193.128326 19437.880859 193.14238 2188107.0 194.089996 385792.71875 195.110107 65120.523438 211.099823 24483.888672 211.116394 1611399.75 219.123642 31070.015625 220.105392 391998.375 226.950989 32850.617188 227.955551 50336.074219 236.136871 753531.4375 237.132111 3287554.0 240.301071 21506.333984 250.163712 37876.0625 254.147339 232245.453125 278.158905 323775.8125 279.142517 412959.5625 296.169006 6753578.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349258 PEPMASS=274.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H23N5O3/c1-7(6-9(12)17)16-8(10(18)19)4-2-3-5-15-11(13)14/h7-8,16H,2-6H2,1H3,(H2,12,17)(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1 INCHIAUX=UQCGOUFBXTVPGJ-MQWKRIRWSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349258 SCANS=6231 54.01762 49772.449219 55.59351 51299.855469 58.985149 47741.523438 60.05632 135679.03125 80.202118 64190.578125 84.081337 1931647.75 84.867912 67922.882812 86.097092 360057.5625 89.629768 61634.453125 92.550163 187226.359375 96.081146 200076.203125 99.092247 291936.5 103.086769 129791.90625 111.09201 177078.4375 112.075813 83393.171875 112.104469 124963.070312 112.112411 3314109.75 126.102692 1175195.625 127.086327 353027.59375 128.118271 1086640.25 129.138702 190414.265625 130.086029 381457.75 140.070923 78966.257812 144.113098 6700001.5 145.14444 102599.125 154.097595 152711.875 154.133636 969123.4375 155.117783 1564994.125 156.101822 1208873.625 170.128281 73860.382812 171.160324 8045282.5 172.108002 902006.0625 173.128418 183630.546875 177.965012 64755.765625 188.12645 100706.554688 189.134491 11275609.0 192.850708 63246.878906 198.109665 51503.082031 198.123596 2480240.25 214.154678 220450.703125 215.150253 4109880.0 232.16568 110681.304688 240.134247 105690.6875 257.160461 635783.5625 274.124725 99125.429688 274.187073 18095770.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349259 PEPMASS=296.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H23N5O3/c1-7(6-9(12)17)16-8(10(18)19)4-2-3-5-15-11(13)14/h7-8,16H,2-6H2,1H3,(H2,12,17)(H,18,19)(H4,13,14,15)/t7?,8-/m0/s1 INCHIAUX=UQCGOUFBXTVPGJ-MQWKRIRWSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349259 SCANS=6232 51.229271 14980.825195 52.87373 14489.098633 55.173561 17239.857422 57.34668 15443.167969 63.36237 15762.170898 66.044907 16998.144531 66.754204 17560.802734 90.977173 349520.90625 91.980476 108811.953125 92.554489 52577.125 106.063057 46978.800781 106.416847 20485.210938 125.068733 144134.0 147.651337 19364.693359 149.068771 73911.554688 150.052292 103422.789062 151.120605 259976.75 152.068161 26031.283203 158.96431 155118.015625 159.967056 170152.828125 166.095123 247260.0625 169.094925 20166.480469 176.079468 531143.25 176.115448 204535.21875 177.063065 53133.792969 177.099396 97310.296875 178.084122 68631.140625 193.106262 111858.304688 193.128326 19437.880859 193.14238 2188107.0 194.089996 385792.71875 195.110107 65120.523438 211.099823 24483.888672 211.116394 1611399.75 219.123642 31070.015625 220.105392 391998.375 226.950989 32850.617188 227.955551 50336.074219 236.136871 753531.4375 237.132111 3287554.0 240.301071 21506.333984 250.163712 37876.0625 254.147339 232245.453125 278.158905 323775.8125 279.142517 412959.5625 296.169006 6753578.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349260 PEPMASS=217.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H16N2O4/c1-5(2-8(10)13)11-4-6(12)3-7(11)9(14)15/h5-7,12H,2-4H2,1H3,(H2,10,13)(H,14,15) INCHIAUX=LKTXKBJLKPYFRJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349260 SCANS=6233 57.364731 174962.53125 57.625679 155944.421875 58.066341 158681.609375 81.707542 223110.6875 86.060516 2091255.25 92.552162 732864.5 99.853233 207021.03125 112.075928 436869.71875 130.086273 783927.9375 158.023605 232672.953125 158.04631 565089.9375 158.054169 1418530.5 158.059677 1354552.75 158.081116 205898240.0 158.10289 1017497.125 158.108109 1504255.0 158.115921 653405.1875 158.131256 274831.0625 185.228104 233572.8125 217.118134 12370069.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349261 PEPMASS=239.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H16N2O4/c1-5(2-8(10)13)11-4-6(12)3-7(11)9(14)15/h5-7,12H,2-4H2,1H3,(H2,10,13)(H,14,15) INCHIAUX=LKTXKBJLKPYFRJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349261 SCANS=6234 51.61364 224983.65625 53.662788 189358.078125 59.412022 174983.09375 75.64444 234190.796875 77.342728 251652.5625 92.548607 540978.5 92.554153 518951.90625 108.042191 477941.875 125.176628 226794.703125 137.059952 230111.90625 154.047333 1679951.0 162.16153 260150.984375 180.03009 907813.4375 180.063019 118371328.0 180.089966 452246.1875 180.098511 1391282.875 201.080688 259926.71875 227.842178 277245.40625 239.100006 39834860.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349262 PEPMASS=283.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C13H18N2O5/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-10(16)11(17)6-8/h2-3,6-7,9,15-17H,4-5H2,1H3,(H2,14,18)(H,19,20) INCHIAUX=DOOCDVVJHUYCKN-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349262 SCANS=6235 55.557381 1917.299194 55.933491 1889.749146 78.969337 1871.763428 90.388397 2087.054688 91.05394 2122.681152 91.567047 1925.256348 92.553551 3589.27124 95.085472 2651.088867 95.814423 2223.482178 102.055 4617.180664 105.070053 7700.599121 106.073433 3633.00708 132.0802 4088.774902 133.091446 3932.60498 133.101089 59104.421875 134.094574 4474.632812 134.104462 60779.285156 135.044144 12111.836914 139.038895 20435.341797 143.049149 2855.152588 151.074646 2658.065674 152.070374 48469.9375 160.074814 6536.631348 161.059753 16962.361328 163.038467 7483.67334 178.086044 271242.9375 180.100952 22879.183594 181.049179 41750.167969 196.096802 10122.620117 206.0811 5992.358398 207.065247 6052.485352 220.097153 5885.708984 224.091415 720294.0 237.123047 58154.316406 242.040375 10384.047852 256.925964 2675.458252 279.555267 2106.201416 283.096558 2704.789551 283.12851 101891.0 283.151581 3390.577148 283.178284 3378.057861 283.22522 3091.916748 END IONS BEGIN IONS TITLE=CCMSLIB00016349263 PEPMASS=283.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C13H18N2O5/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-10(16)11(17)6-8/h2-3,6-7,9,15-17H,4-5H2,1H3,(H2,14,18)(H,19,20) INCHIAUX=DOOCDVVJHUYCKN-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349263 SCANS=6236 56.02216 21019.927734 64.650368 22493.173828 72.388023 22397.171875 82.122803 19707.705078 89.920036 21661.394531 92.548363 38735.804688 92.553757 58374.132812 98.671227 20383.675781 102.055199 34305.460938 105.25145 21559.355469 107.207207 22245.951172 109.335762 20170.052734 113.457382 21236.283203 114.181084 27048.927734 123.044273 43461.582031 125.22126 21111.152344 135.044037 234535.671875 137.059708 52617.757812 139.038864 428408.5625 143.049286 33033.921875 145.064682 26745.021484 147.185013 21130.349609 149.046219 26526.347656 151.075317 50513.757812 152.070618 960267.625 157.329147 23216.337891 157.621124 20599.869141 160.075912 96814.695312 161.059692 326497.90625 163.038635 132369.328125 163.07486 59300.238281 178.086166 5306280.0 180.101822 512226.75 181.049454 807153.5625 181.062256 15678.367188 185.157028 27181.154297 195.065018 30847.521484 196.096756 169229.03125 206.081161 113215.554688 207.065338 86553.179688 220.096603 67395.796875 220.943848 24942.236328 224.032227 34749.894531 224.091568 12853595.0 224.136932 97529.867188 237.12323 778605.5625 237.141632 18754.373047 283.128754 1858022.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349264 PEPMASS=305.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C13H18N2O5/c1-7(4-12(14)18)15-9(13(19)20)5-8-2-3-10(16)11(17)6-8/h2-3,6-7,9,15-17H,4-5H2,1H3,(H2,14,18)(H,19,20) INCHIAUX=DOOCDVVJHUYCKN-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349264 SCANS=6237 56.17984 19006.789062 56.6959 16090.836914 57.777859 16059.977539 63.46452 18962.400391 68.841713 17844.5 77.458794 17409.503906 91.113411 17109.767578 92.550652 124222.179688 93.441162 19957.636719 97.717377 20145.994141 108.042198 87062.992188 109.050529 28181.255859 125.059174 44529.644531 125.068657 1264326.125 125.082336 28670.050781 128.070755 99755.21875 131.010406 141337.671875 146.081314 73338.390625 155.740799 20943.416016 182.065582 61038.246094 186.272171 17936.787109 202.083664 275776.28125 216.615097 18323.644531 220.057938 260704.828125 246.073486 4028238.5 246.096176 262596.53125 260.088196 31119.212891 264.083832 22126.818359 287.100616 45515.203125 305.11026 6305766.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349265 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-6(2)4-8(10(14)15)12-7(3)5-9(11)13/h6-8,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15) INCHIAUX=ZBCSQZABWSDAIT-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349265 SCANS=6238 53.85714 1318.942627 56.951752 1414.934326 61.641708 1527.111816 63.500778 1553.35437 86.097061 4604.019043 92.55162 4414.930176 102.055344 15953.994141 112.104652 3219.664551 112.112373 59635.621094 127.599968 1807.417847 130.113678 2980.975342 130.122818 16274.794922 143.072891 2432.551514 144.080673 2757.77417 154.122849 2492.668213 158.117447 350774.4375 159.068329 3888.608887 167.126495 2053.118408 171.148972 32775.804688 174.091202 108127.117188 188.107224 5627.16748 200.106064 3161.842041 217.134476 7260.17627 217.154739 32746.943359 217.191223 5996.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016349266 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-6(2)4-8(10(14)15)12-7(3)5-9(11)13/h6-8,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15) INCHIAUX=ZBCSQZABWSDAIT-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349266 SCANS=6239 55.04287 133088.53125 56.05032 1377578.5 56.474609 110509.242188 57.90966 152313.65625 60.33271 143622.640625 69.070778 266824.625 70.066277 495072.96875 86.060608 346329.8125 86.097038 6210499.5 86.101089 105495.25 92.553268 309719.125 93.848892 146040.484375 102.055382 15301028.0 102.06234 254830.1875 112.096413 214777.015625 112.112396 44813284.0 130.122711 11636406.0 154.122543 1851444.125 158.0672 318944.875 158.075729 271276.1875 158.090149 1737028.75 158.096405 1203174.875 158.117523 281630272.0 158.144791 1804364.0 158.152664 674336.3125 158.174988 284785.15625 171.149094 18368048.0 172.133255 223696.296875 217.110794 247346.0 217.154602 32209476.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349267 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-6(2)4-8(10(14)15)12-7(3)5-9(11)13/h6-8,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15) INCHIAUX=ZBCSQZABWSDAIT-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349267 SCANS=6240 51.57 1439.905273 54.77166 1500.542725 56.050259 2396.649902 56.463772 1591.984253 56.770779 1434.765625 57.446941 1538.72229 74.028603 1741.790405 84.081383 1693.341797 86.097076 9653.780273 92.553253 6769.142578 100.112549 2443.615967 102.055267 24586.226562 105.070137 6900.157715 106.073776 3499.614502 109.068047 2421.74585 112.112396 68163.734375 114.127983 2397.695312 122.096573 3062.80249 123.100021 3413.333252 128.143448 4444.566895 130.122711 22132.773438 133.079117 2025.339355 133.101883 2216.295654 144.080322 5402.362305 158.117493 444725.65625 159.067871 5378.445801 171.148895 28751.001953 172.13327 3035.008057 174.091248 140877.65625 188.106949 4802.025879 200.107803 3446.52124 217.097351 6754.208008 217.134872 7439.558105 217.154709 56031.957031 217.188202 11335.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016349268 PEPMASS=247.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H16N2O4S/c1-6(5-7(8)10)9(2)3-4-14(11,12)13/h6H,3-5H2,1-2H3,(H2,8,10)(H,11,12,13) INCHIAUX=VUYSXYQEIURNMY-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349268 SCANS=6241 57.33736 10200.970703 69.809097 8142.5 80.04763 13659.789062 84.081291 109425.96875 87.044479 69807.359375 90.430008 10551.700195 92.550621 31088.730469 97.464073 8798.893555 106.085548 9623.863281 124.087196 76319.984375 128.071014 24693.808594 130.977341 134165.140625 140.541168 9788.393555 144.065094 10178.199219 146.081085 36509.976562 151.753067 10291.620117 188.03511 7058558.0 188.070648 44291.210938 188.091537 54617.488281 206.044998 33589.921875 229.118011 24841.451172 247.072083 529979.4375 247.128036 150586.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349269 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(4-8(11)14)12-9(10(15)16)6(2)17-7(3)13/h5-6,9,12H,4H2,1-3H3,(H2,11,14)(H,15,16)/t5?,6-,9+/m1/s1 INCHIAUX=LRSHLSJVWDQKBS-QQBQVMTJSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349269 SCANS=6242 50.096661 2597.745117 50.249432 2496.048584 50.794621 2206.12915 52.344028 2547.063477 56.050522 10307.59082 57.333611 2618.492432 59.747681 2563.608887 62.982651 3338.042725 63.66901 2756.966797 66.525337 2970.536133 68.954468 3147.158203 69.57283 2854.369141 76.84436 2756.560791 76.995079 3285.161377 82.065697 58406.875 84.081383 15921.207031 86.06041 20709.875 86.096603 3808.477783 92.554176 4654.501953 98.060043 5168.60498 100.076042 32068.703125 102.055313 41505.109375 104.992706 64275.5625 115.086922 3564.424316 116.071083 8510.864258 116.999023 2988.482422 119.841713 2838.749756 124.077133 7707.417969 124.087013 156579.40625 125.107841 4394.768066 128.070679 399986.28125 133.101349 10244.650391 136.579971 4510.231445 141.102295 29626.207031 142.086304 44991.394531 144.065536 51973.101562 144.080658 8907.394531 145.04924 19053.494141 145.083954 11904.65918 146.01889 84897.90625 146.0811 457779.34375 148.085831 3604.438477 159.112091 5621.185547 160.043198 10838.62207 166.086487 7855.776855 169.096909 18156.6875 170.081512 12385.056641 179.2146 3558.825684 183.111481 3463.5354 184.096985 7596.716309 187.090515 4571.932617 187.10762 136255.828125 188.035873 6775.877441 188.091644 931264.5625 188.125931 6133.969238 201.123184 55819.402344 204.042953 3729.066162 206.02121 6565.584961 206.039948 86027.9375 212.091095 6705.174805 220.28035 3014.331299 229.118103 230643.296875 229.152298 5077.211426 247.048096 8058.669922 247.077148 5389.689941 247.105591 6779.062012 247.128632 86803.015625 247.164154 17746.349609 247.238556 4930.57373 END IONS BEGIN IONS TITLE=CCMSLIB00016349270 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(4-8(11)14)12-9(10(15)16)6(2)17-7(3)13/h5-6,9,12H,4H2,1-3H3,(H2,11,14)(H,15,16)/t5?,6-,9+/m1/s1 INCHIAUX=LRSHLSJVWDQKBS-QQBQVMTJSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349270 SCANS=6243 53.199379 2166.928467 56.05035 15939.850586 56.05265 2636.394775 56.970081 3183.120361 57.053669 5180.075195 57.081928 2277.293213 80.229973 3197.543457 82.06572 40513.191406 84.081322 9353.660156 86.060562 17130.210938 92.551018 3925.391846 98.060593 38960.828125 99.063988 14985.592773 100.076057 24853.96875 102.055321 26763.566406 103.087059 25010.425781 104.090271 7491.058594 115.08683 183460.078125 116.071037 8286.899414 116.084167 6518.659668 116.090309 88787.578125 119.068642 4176.6875 124.077217 3768.666504 124.086998 20515.652344 125.107483 3445.800537 128.060837 7286.708008 128.070663 259023.546875 128.080261 8102.339355 133.100861 3820.484131 141.102325 23025.84375 142.086441 27105.298828 144.066162 25901.255859 144.080734 504028.15625 145.049896 9737.020508 145.084183 1098374.125 146.068985 6645.353516 146.0811 275709.4375 146.093094 8104.12793 158.096619 7466.069336 159.099976 30230.126953 159.112198 5830.47168 160.075394 4603.171875 162.732681 3092.663574 169.096817 11969.897461 170.080978 8605.800781 170.095169 5848.531738 171.099701 25430.427734 174.091309 3459.150391 187.107498 72702.890625 187.123138 103509.570312 188.091675 635661.125 188.126312 575464.25 201.12326 38495.292969 204.065155 10392.75293 205.118134 4670.229004 229.09491 5170.615234 229.118057 127940.140625 230.154282 4934.664551 247.128571 51477.730469 247.163101 341054.03125 251.716949 3513.64502 258.316284 3304.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016349271 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(4-8(11)14)12-9(10(15)16)6(2)17-7(3)13/h5-6,9,12H,4H2,1-3H3,(H2,11,14)(H,15,16)/t5?,6-,9+/m1/s1 INCHIAUX=LRSHLSJVWDQKBS-QQBQVMTJSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349271 SCANS=6244 50.88607 1787.579102 51.48204 1740.321411 56.050411 10085.546875 57.05373 1901.540527 58.06591 13331.376953 61.252029 2040.738647 64.369148 2021.624268 68.2528 1958.76355 69.698021 1815.262207 82.065742 15837.610352 84.081619 5676.181152 86.060669 13236.119141 86.069656 1891.182983 92.550201 4335.336914 98.060471 38767.585938 99.063522 16550.712891 100.076286 7034.05957 102.055321 11806.427734 103.086884 21139.373047 104.090553 7412.379395 104.107323 6367.824219 104.591797 2129.290527 105.070137 3530.738525 109.092361 2559.667236 115.080383 2452.021484 115.086853 161698.90625 116.083656 7959.384277 116.090317 85745.453125 116.107193 24862.117188 118.073433 3231.078369 120.701218 2162.057129 122.096741 2975.065918 124.08699 26041.03125 128.062454 2953.262939 128.070648 108790.148438 128.080566 2790.931641 129.486191 2843.606689 132.080933 4384.868164 133.101151 7945.626953 135.847961 2486.026855 141.10202 3939.91333 142.086578 6907.285645 144.065613 19098.894531 144.080734 584826.3125 145.052887 2830.695557 145.084198 988018.8125 146.072083 2569.416504 146.081055 113134.5 158.096176 9704.419922 159.099701 24762.537109 160.075912 8974.280273 170.081726 2429.632812 170.096786 7171.897461 171.099747 24834.134766 174.091217 4847.219727 187.107468 50389.371094 187.123062 99523.742188 188.091721 196579.921875 188.126358 498650.75 201.122696 5562.775391 212.092316 6003.400879 212.126938 3403.2854 227.784958 2848.271973 229.0952 3602.335205 229.118134 126751.4375 229.136292 2700.907715 230.154907 3134.072754 245.53302 2356.638184 247.144302 18408.894531 247.162521 275727.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349272 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(4-8(11)14)12-9(10(15)16)6(2)17-7(3)13/h5-6,9,12H,4H2,1-3H3,(H2,11,14)(H,15,16)/t5?,6-,9+/m1/s1 INCHIAUX=LRSHLSJVWDQKBS-QQBQVMTJSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349272 SCANS=6245 55.474159 5695.132812 56.050201 18671.421875 62.842159 5211.287598 78.312492 6331.142578 82.065659 13839.725586 86.060493 13402.834961 91.05468 6481.390625 92.547836 10419.648438 92.554169 38335.347656 95.486923 5624.018555 98.060471 85552.851562 99.057922 10042.942383 99.063553 39034.320312 103.087067 58435.433594 104.090263 30044.404297 115.086853 399499.1875 116.084282 18597.880859 116.090332 227056.046875 118.073601 6369.152832 119.069221 6432.779297 124.087196 21662.421875 128.070663 71011.0625 132.080688 12130.478516 142.086365 9999.880859 144.080765 1152192.875 145.084213 2515234.75 146.081207 67905.148438 158.096695 21297.941406 159.099808 66161.929688 170.096237 11575.401367 171.099594 80715.664062 187.107788 22364.355469 187.122787 276445.09375 187.139923 11092.585938 188.091782 161348.609375 188.126343 1288970.875 201.123642 9430.019531 229.118164 30271.314453 247.124283 15385.935547 247.132523 10725.251953 247.163116 776262.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349273 PEPMASS=269.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H18N2O5/c1-5(4-8(11)14)12-9(10(15)16)6(2)17-7(3)13/h5-6,9,12H,4H2,1-3H3,(H2,11,14)(H,15,16)/t5?,6-,9+/m1/s1 INCHIAUX=LRSHLSJVWDQKBS-QQBQVMTJSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349273 SCANS=6246 71.982758 5301.930664 75.60611 3257.157715 75.63958 3313.355713 83.010948 32473.832031 84.081284 28474.671875 86.24173 4070.42749 90.977127 10002.206055 92.553467 18114.068359 95.949806 4180.15918 106.06321 33435.230469 108.042549 18912.544922 124.037048 22720.757812 124.087311 6049.885742 124.889053 4596.766602 125.069153 5103.681641 133.101074 8115.614258 138.70665 4542.158691 141.10173 6204.739746 143.117889 8955.469727 147.088882 15637.511719 148.072861 27544.046875 163.095093 6477.008789 165.099869 373193.65625 165.114563 6963.491211 166.034607 7667.088379 166.047424 78418.945312 181.094437 61655.453125 182.06488 9968.101562 183.109818 8054.092285 184.058167 13987.742188 187.107544 16384.626953 206.040329 8337.084961 206.076309 7609.224609 207.110443 227640.75 209.089584 271137.3125 210.053268 8517.705078 210.073624 205285.859375 224.09053 4489.05127 251.100098 195522.546875 252.521103 4203.530273 269.110657 659050.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349274 PEPMASS=305.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O7/c1-7(6-9(13)15)14-8(12(19)20)4-5-21-11(18)3-2-10(16)17/h7-8,14H,2-6H2,1H3,(H2,13,15)(H,16,17)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=BTZXKEUFVORNGV-MQWKRIRWSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349274 SCANS=6247 56.050442 36875.359375 79.285263 8373.827148 82.065659 66133.414062 91.907639 9969.667969 92.552643 30741.263672 100.076103 194686.03125 101.02372 51837.210938 102.055267 108267.148438 110.85865 7989.111328 124.076019 39191.730469 128.050934 12523.075195 128.070663 1927359.5 132.925369 9488.341797 135.044037 49527.023438 136.09259 9576.845703 141.102142 303858.3125 142.086472 9636.941406 146.081085 913866.1875 146.093201 20047.007812 152.070358 33556.03125 153.305573 9347.482422 154.053131 697923.25 170.080826 40280.011719 187.107147 26893.6875 196.034271 31311.099609 196.858734 9299.807617 200.091553 24457.65625 246.044968 33694.160156 246.09697 4610177.5 259.128571 25987.869141 305.082581 12823.766602 305.133698 755512.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349275 PEPMASS=327.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O7/c1-7(6-9(13)15)14-8(12(19)20)4-5-21-11(18)3-2-10(16)17/h7-8,14H,2-6H2,1H3,(H2,13,15)(H,16,17)(H,19,20)/t7?,8-/m0/s1 INCHIAUX=BTZXKEUFVORNGV-MQWKRIRWSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349275 SCANS=6248 56.293079 5298.85791 59.109581 5716.52002 68.335381 6008.373535 80.954033 6915.557129 84.081459 53400.074219 92.554443 20380.152344 106.062729 8698.854492 108.042259 19412.931641 124.073196 30029.369141 125.068558 122700.585938 128.070465 51867.460938 137.068497 52652.84375 141.015747 748549.0625 142.047256 10588.579102 150.052521 21684.53125 163.083862 15982.614258 164.06778 32648.279297 168.062866 47085.808594 181.094574 47068.777344 187.107498 11839.052734 196.03447 932005.5625 197.041901 215055.328125 206.078644 414519.15625 209.089615 123045.898438 224.053757 93720.5 224.088913 187819.171875 225.036896 10509.710938 227.100098 113892.75 242.043991 9798.320312 242.063217 559139.75 268.048981 17696.787109 268.078918 807647.8125 310.089783 14550.251953 327.115845 2184277.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349276 PEPMASS=207.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1ccccc1 INCHI=InChI=1S/C12H18N2O/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15) INCHIAUX=KUGHZCFVUODCLR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349276 SCANS=6249 51.37291 1350498.5 68.663963 1470500.75 71.83107 1524360.75 77.039322 1909280.5 95.597908 1744518.125 99.400414 1573581.0 103.054611 3698166.25 105.070213 211243712.0 105.075867 2672584.0 105.839218 1777536.875 131.085358 6623712.0 147.200134 1656638.625 148.08728 8228084.5 148.092834 6378203.5 148.111954 1504599424.0 148.13652 10114635.0 148.143112 3755549.25 148.16301 1805200.5 192.641769 1832173.625 207.149063 126372656.0 207.165192 2914264.0 210.202698 1950608.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349277 PEPMASS=207.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1ccccc1 INCHI=InChI=1S/C12H18N2O/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15) INCHIAUX=KUGHZCFVUODCLR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349277 SCANS=6250 56.80648 355020.96875 60.045158 609719.75 74.332848 515374.25 75.573631 409196.15625 77.035439 413114.46875 77.039627 1546888.375 78.89492 459595.71875 79.054817 872452.75 91.054749 462559.9375 103.054527 900606.0625 105.070198 112513792.0 131.085648 2866702.0 148.066742 1134155.125 148.079987 2451277.5 148.087265 5636654.0 148.09288 4834136.5 148.111908 941987200.0 148.136597 5982628.5 148.143799 1929364.25 148.150696 1314385.25 148.158859 469080.0 148.163544 975041.8125 159.377106 520920.78125 190.123108 648353.3125 207.148956 92200024.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349278 PEPMASS=207.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1ccccc1 INCHI=InChI=1S/C12H18N2O/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15) INCHIAUX=KUGHZCFVUODCLR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349278 SCANS=6251 52.762711 117923.867188 55.071548 112699.679688 55.24041 138526.75 55.580509 118038.046875 77.039467 146282.859375 78.05291 141135.734375 92.552849 160515.078125 102.612648 137687.78125 105.070251 12158310.0 131.085159 195182.8125 147.488815 179843.984375 148.087189 677990.125 148.111984 104366048.0 148.136673 659567.125 207.149124 9959040.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349279 PEPMASS=229.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1ccccc1 INCHI=InChI=1S/C12H18N2O/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15) INCHIAUX=KUGHZCFVUODCLR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349279 SCANS=6252 56.050388 3349.971924 57.28257 2505.131836 75.307022 1719.48645 82.026772 4683.924316 86.097153 2085.907227 92.551292 3764.467285 94.634491 1776.241821 97.200783 1816.064087 102.05529 5598.780273 112.056732 32590.810547 112.112427 35750.324219 114.127823 4544.171387 122.236183 1995.730835 126.052856 6008.782227 126.092087 3761.084229 128.051392 11246.571289 130.067047 17297.744141 130.122604 3605.924561 154.08606 2822.224365 158.117554 63273.238281 168.11911 17158.390625 170.093948 106674.578125 171.148712 15556.96875 186.129807 7652.783691 227.155762 9471.956055 229.08432 5893.541504 229.131073 814381.9375 229.148682 23635.984375 229.19043 3691.415283 END IONS BEGIN IONS TITLE=CCMSLIB00016349280 PEPMASS=229.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1ccccc1 INCHI=InChI=1S/C12H18N2O/c1-10(9-12(13)15)14-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H2,13,15) INCHIAUX=KUGHZCFVUODCLR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349280 SCANS=6253 57.282421 19045.607422 65.660973 13271.84375 82.026787 36999.628906 84.081223 42130.546875 86.096916 36040.152344 92.553101 32736.226562 111.091331 14427.392578 126.127907 71002.28125 128.118286 42535.738281 170.093842 950222.5625 170.108719 30087.072266 170.115585 18477.589844 170.136078 24647.613281 171.148407 18567.617188 171.161179 20689.492188 229.083939 39750.691406 229.13092 6988183.0 229.163437 355576.34375 229.189636 27062.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016349281 PEPMASS=262.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H19N3O2/c1-9(6-14(15)19)16-5-4-10-8-17-13-3-2-11(18)7-12(10)13/h2-3,7-9,16-18H,4-6H2,1H3,(H2,15,19) INCHIAUX=YJHNCAYHDVWPLB-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349281 SCANS=6254 56.050789 1852.029785 58.065788 4097.560059 78.762947 2032.625854 78.941803 2124.986328 86.0606 3302.594727 92.549744 2120.052734 92.554466 2908.731445 98.060242 2520.327881 110.279793 2234.159424 113.071198 24565.273438 115.086662 9235.895508 118.064911 2968.696289 127.750137 2064.729248 129.181015 2138.451904 130.064835 6093.177246 131.362488 2241.597168 132.044128 4538.318848 132.080765 13982.162109 133.101486 11214.219727 136.075806 5213.964355 144.080444 9203.654297 148.075256 7232.04248 156.080612 3104.419434 158.083664 41421.335938 158.096375 8686.5 159.091629 16328.923828 160.075623 164156.21875 161.079178 7120.818359 165.102097 7589.089355 168.080704 54889.640625 173.07077 3091.412842 174.091263 6443.753906 176.070068 6132.116699 184.075134 4945.608887 185.073639 10172.68457 185.107224 371931.5 186.09169 4553.556641 188.093597 3255.541748 203.079132 4992.663574 203.117706 852754.375 203.156631 5169.105469 206.104782 11613.459961 223.1548 7868.256348 226.133957 3236.151367 227.117783 31403.650391 244.144226 222893.265625 245.12796 13750.087891 245.173279 2460.671631 262.154846 201122.28125 262.18103 11877.105469 262.203125 3996.549316 END IONS BEGIN IONS TITLE=CCMSLIB00016349282 PEPMASS=211.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCS(=O)(=O)O INCHI=InChI=1S/C6H14N2O4S/c1-5(4-6(7)9)8-2-3-13(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H,10,11,12) INCHIAUX=QFWMEPMDEQGMNK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349282 SCANS=6255 59.214909 1803.618164 59.783131 1756.729736 70.065964 3816.493164 86.059982 2312.485107 92.549767 3728.064209 92.554764 2411.472412 95.060463 2785.225586 108.011719 18939.738281 109.076088 8640.676758 125.991531 2180.017334 126.102707 5390.288574 134.02655 3042.835205 134.104675 4505.743164 148.034653 17937.660156 151.084381 17774.101562 152.037552 559523.3125 152.063248 3168.416748 152.118164 222887.375 166.084061 2985.189941 203.508713 2292.389404 211.074692 49419.734375 211.105469 27294.3125 211.124512 4422.033691 211.155853 25287.722656 213.776993 2138.553955 END IONS BEGIN IONS TITLE=CCMSLIB00016349283 PEPMASS=233.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCS(=O)(=O)O INCHI=InChI=1S/C6H14N2O4S/c1-5(4-6(7)9)8-2-3-13(10,11)12/h5,8H,2-4H2,1H3,(H2,7,9)(H,10,11,12) INCHIAUX=QFWMEPMDEQGMNK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349283 SCANS=6256 55.573689 7753.02002 57.30801 7148.122559 59.277248 7890.208496 70.42495 8301.580078 84.081093 12362.208008 92.549591 47638.746094 101.155373 8678.644531 130.977097 12951.244141 174.019455 5349827.5 174.050644 39787.546875 192.030167 22117.910156 233.056503 629927.0625 233.086502 63064.972656 233.136139 16766.998047 233.185669 28504.148438 245.965317 10561.451172 252.213303 9949.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349284 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H19N3O/c1-10(8-14(15)18)16-7-6-11-9-17-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H2,15,18) INCHIAUX=MJHZDVPAQBZERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349284 SCANS=6257 56.05027 160595.109375 61.88311 40347.648438 69.443153 39213.816406 79.981377 39599.898438 84.850571 38791.863281 89.535851 38925.660156 92.552818 120493.070312 98.060417 812461.875 103.087067 482912.625 115.086823 3883614.0 132.080826 66996.414062 136.529083 48121.582031 144.057175 149410.359375 144.080719 22568240.0 158.096603 586089.0 170.096161 566040.0625 187.122879 9290567.0 246.159866 4788125.0 246.186356 101513.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016349285 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H19N3O/c1-10(8-14(15)18)16-7-6-11-9-17-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H2,15,18) INCHIAUX=MJHZDVPAQBZERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349285 SCANS=6258 56.050339 895752.375 86.060677 599732.0 91.657463 357915.53125 92.552254 587827.1875 98.054626 573774.875 98.060547 7635843.5 103.086891 3706709.25 115.086853 34519128.0 117.06974 621818.1875 118.065079 486126.9375 132.080292 715407.6875 144.050613 529763.5 144.080734 191185760.0 144.104202 1483300.625 158.096359 5060740.5 170.096298 4795406.5 187.122864 83916392.0 246.133621 870659.9375 246.159866 34245232.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349286 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H19N3O/c1-10(8-14(15)18)16-7-6-11-9-17-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H2,15,18) INCHIAUX=MJHZDVPAQBZERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349286 SCANS=6259 55.020031 37837.785156 56.050289 162768.796875 62.57756 37440.726562 67.722992 38682.207031 86.060402 50760.53125 92.551468 59546.761719 98.060471 709887.1875 103.087013 520721.875 115.086853 3823212.0 117.070396 68110.820312 132.080963 101369.421875 144.057266 179869.203125 144.080734 22220248.0 152.368637 54474.285156 158.096344 470055.53125 170.096191 613214.0 187.122864 9516161.0 187.157959 63271.578125 246.133743 119501.5625 246.159882 4506926.0 257.512787 50452.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016349287 PEPMASS=246.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H19N3O/c1-10(8-14(15)18)16-7-6-11-9-17-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H2,15,18) INCHIAUX=MJHZDVPAQBZERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349287 SCANS=6260 56.0504 202344.28125 67.732521 50115.066406 83.643341 54123.390625 86.060783 102664.84375 92.551552 96316.804688 98.060532 1037871.75 100.805458 61814.859375 103.087128 793022.8125 103.709549 55291.773438 115.054733 83317.171875 115.086899 5815504.0 117.069702 65016.683594 118.065529 84438.070312 132.081024 84989.296875 143.072876 99062.8125 144.057358 231740.421875 144.080795 33554596.0 144.099686 156727.984375 144.10434 242922.375 158.09639 858628.0625 158.108429 96594.859375 159.362717 65118.894531 170.096283 676789.125 187.122955 14119221.0 237.264267 59733.445312 246.159973 7083947.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349288 PEPMASS=268.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H19N3O/c1-10(8-14(15)18)16-7-6-11-9-17-13-5-3-2-4-12(11)13/h2-5,9-10,16-17H,6-8H2,1H3,(H2,15,18) INCHIAUX=MJHZDVPAQBZERK-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349288 SCANS=6261 52.683418 1927.304932 62.25885 1952.581055 70.532654 1757.339233 92.553749 10448.668945 101.336868 2244.527588 105.070099 9035.208008 118.079041 2777.913086 120.392632 2139.224365 123.166412 1991.988159 133.085571 2259.560303 133.101044 77012.320312 145.089554 19795.59375 146.085968 23288.671875 147.112747 2538.292236 157.133331 22390.466797 174.479706 2157.551514 176.355331 1926.018555 208.054291 2074.121094 209.084198 3004.358887 209.104767 108817.703125 209.125137 3246.601318 209.163803 2552.543457 229.1297 3181.442139 268.14151 412591.28125 268.184753 2475.931641 268.203186 7268.271973 268.236328 5207.425293 END IONS BEGIN IONS TITLE=CCMSLIB00016349289 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C12H18N2O2/c1-9(8-12(13)16)14-7-6-10-2-4-11(15)5-3-10/h2-5,9,14-15H,6-8H2,1H3,(H2,13,16) INCHIAUX=UWEPZVCJBMCVCI-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch2_P7_B11.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349289 SCANS=6262 50.846581 24655.376953 70.293297 25585.960938 79.76725 34589.769531 80.897232 28896.044922 83.149246 25880.214844 84.04705 29434.625 92.548531 32242.326172 92.553391 55488.875 92.93644 27665.697266 93.070396 34741.5625 103.05481 40152.4375 103.086983 116712.585938 108.314827 26091.828125 121.064941 6556260.5 124.075783 112458.171875 136.075821 63486.972656 137.369247 27769.095703 138.102631 86430.53125 147.081161 32785.980469 164.078201 107080.203125 164.08493 68959.78125 164.106918 16123273.0 164.13533 111146.382812 166.086288 285058.46875 171.818283 29664.775391 176.070419 174689.390625 178.085815 170120.59375 194.081177 63546.207031 206.080902 80801.1875 223.143616 2201703.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349290 PEPMASS=222.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCP(=O)(O)O INCHI=InChI=1S/C9H20NO3P/c1-2-3-4-5-6-7-10-8-9-14(11,12)13/h3-4,10H,2,5-9H2,1H3,(H2,11,12,13)/b4-3- INCHIAUX=ZBYBEDHAMZVBCL-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349290 SCANS=6263 61.269291 1491.148682 71.982643 2664.366699 84.081238 5438.803711 86.015503 3132.980469 90.976837 6040.637207 92.551262 5383.873535 95.085983 2585.678955 97.005211 9533.427734 107.049377 9045.183594 109.004929 3659.924072 109.026131 3862.229004 116.985741 2463.459961 121.064796 8483.055664 126.022209 4487.939941 126.031273 29100.044922 126.127724 69815.242188 126.136909 3387.889648 126.16288 1751.333008 134.996033 3716.395996 135.043793 4548.672852 138.022186 4110.004883 138.031326 15554.505859 140.142776 11095.631836 157.97345 3462.69751 163.099899 2192.105225 164.107468 2400.872803 176.143387 7027.030273 194.116898 4381.54541 204.115799 3653.852051 204.13681 5273.029785 204.173233 1961.524292 222.126434 201199.03125 222.147842 35104.617188 222.184082 27687.019531 222.197266 23031.726562 238.123047 2529.229492 243.224304 1810.03833 END IONS BEGIN IONS TITLE=CCMSLIB00016349291 PEPMASS=222.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCP(=O)(O)O INCHI=InChI=1S/C9H20NO3P/c1-2-3-4-5-6-7-10-8-9-14(11,12)13/h3-4,10H,2,5-9H2,1H3,(H2,11,12,13)/b4-3- INCHIAUX=ZBYBEDHAMZVBCL-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349291 SCANS=6264 53.087921 6201.345215 53.357578 6344.688965 55.055248 12569.609375 55.95779 6579.194336 59.03928 6129.760254 63.161018 7289.144531 66.354584 6656.766602 71.982773 896918.3125 82.376083 7149.52002 84.081253 43452.433594 86.015388 1076500.75 90.977142 2296515.75 91.980507 10337.979492 92.552788 31039.875 95.086052 18034.080078 97.005363 60818.210938 109.005447 27454.90625 109.026443 27439.771484 112.651947 6807.501465 120.021088 20442.824219 120.886009 7126.70166 126.031433 205500.484375 126.127731 414536.125 131.127335 7074.996094 138.031296 116331.734375 139.969452 8011.810059 140.143341 23450.384766 154.002319 8993.969727 156.768204 7428.859375 158.963959 156631.921875 164.118011 13827.586914 181.059723 6757.359375 204.115021 26105.314453 207.956848 114583.820312 222.125183 1273370.5 222.144577 68648.242188 222.181198 11646.328125 222.199295 56943.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016349292 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H21NO2/c1-2-3-4-5-9-12-16-14(15(17)18)13-10-7-6-8-11-13/h3-4,6-8,10-11,14,16H,2,5,9,12H2,1H3,(H,17,18)/b4-3- INCHIAUX=GXZGPEMVKKRVCN-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349292 SCANS=6265 54.02396 306519.34375 55.055019 3500568.25 63.48291 308209.5625 67.054932 357220.5 69.070572 3811528.0 70.065643 517887.75 72.189079 310231.4375 79.050484 702440.5625 79.054787 7478489.0 85.771004 367564.1875 88.262901 374946.75 91.054733 3784277.5 92.549507 1846422.125 95.04953 1946683.125 95.085983 2693224.25 97.101677 5370339.0 98.480949 370234.84375 106.065422 2048871.5 107.049377 29084268.0 112.104401 509128.625 112.112297 13119314.0 114.12793 38888704.0 117.069992 742449.6875 118.065407 2013816.625 120.08091 8837573.0 123.044006 1198100.125 126.127769 675813.8125 129.070099 780255.75 129.325867 392730.21875 131.04924 1113254.625 131.085388 422043.0 135.023026 678059.3125 135.04393 134760624.0 135.065201 750423.6875 136.075485 739119.6875 137.059418 2222069.0 143.049133 730299.25 143.085281 757190.5 145.064636 1330655.0 147.043365 829387.125 149.05957 10685582.0 151.073715 390205.71875 152.070679 2281077.25 152.080597 423120.25 153.054535 688955.9375 157.06485 650937.25 160.111404 1791808.0 161.059525 13822095.0 162.05365 532823.625 162.067215 8226894.5 162.080032 622025.5 163.075226 3915473.5 164.070435 7059901.0 166.085892 1206446.25 171.079254 553078.8125 175.075363 4953311.5 185.131836 678257.6875 189.090347 2940226.0 202.158737 85311648.0 203.106384 436803.78125 210.520966 412789.6875 213.126389 1499367.875 231.137558 23496678.0 248.110901 1494098.75 248.164062 200431680.0 248.217224 1526074.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349293 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H21NO2/c1-2-3-4-5-9-12-16-14(15(17)18)13-10-7-6-8-11-13/h3-4,6-8,10-11,14,16H,2,5,9,12H2,1H3,(H,17,18)/b4-3- INCHIAUX=GXZGPEMVKKRVCN-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349293 SCANS=6266 50.53907 103996.765625 55.055092 1117290.375 57.256729 59776.320312 62.040058 147022.46875 67.055008 76491.328125 67.599487 67698.039062 69.070808 399278.96875 70.065788 208773.546875 77.03933 117429.976562 79.05481 2161234.5 81.273987 70658.234375 91.054657 1567243.875 92.548538 85165.5625 92.553513 162192.734375 95.049637 586927.25 95.085907 759516.8125 97.101593 2277502.25 97.129547 63298.015625 106.065437 762594.3125 107.049454 10608682.0 112.104393 162340.015625 112.112328 5058057.0 112.12027 114725.25 114.127937 15137778.0 117.069939 254531.921875 118.065277 804186.9375 120.080887 3426796.75 125.296066 67688.515625 126.127777 199957.140625 129.069733 170306.796875 131.085632 107302.726562 135.0224 317730.1875 135.027344 286748.3125 135.043945 49502268.0 135.065063 383142.09375 135.08345 103788.945312 136.075745 309926.6875 140.996216 78548.1875 143.085327 255138.46875 149.059967 239277.03125 152.070358 730208.3125 153.05455 284053.5625 159.104095 74769.757812 160.111893 572670.875 161.059708 216664.0625 162.067535 105102.210938 164.070236 2343025.0 176.070709 93044.460938 185.131927 176720.625 189.090363 67542.453125 202.158768 32861528.0 209.185211 92625.960938 220.168732 115193.09375 230.154404 90181.34375 231.137726 357100.1875 248.110657 383323.28125 248.121567 270285.0625 248.164124 59186248.0 248.206406 428112.84375 248.216736 398333.96875 248.23288 207905.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349294 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-2-3-4-5-6-9-17-13(16(20)21)10-12-7-8-15(19)14(11-12)18(22)23/h3-4,7-8,11,13,17,19H,2,5-6,9-10H2,1H3,(H,20,21)/b4-3-/t13-/m0/s1 INCHIAUX=HVBZZOJKPUVRPK-SCOBNMCVSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349294 SCANS=6267 51.851879 27419.039062 55.05513 989193.75 56.195042 23705.152344 63.904129 23549.380859 66.812881 22110.394531 67.05481 43855.007812 69.070633 319333.28125 69.286858 30862.279297 72.081253 24724.330078 79.513733 23355.599609 80.788681 33716.8125 92.551582 34189.746094 95.085983 244974.484375 96.080406 32822.644531 97.076607 47817.640625 97.101578 1149848.625 114.102753 646681.5625 114.127899 249702.21875 120.057007 113492.726562 124.111526 62818.550781 125.12001 31421.757812 126.127533 26778.953125 128.070572 31948.792969 146.059738 50264.597656 147.06749 120119.265625 148.039154 52688.867188 152.033813 83896.320312 164.033859 446519.46875 166.049652 1736214.375 166.064117 60412.394531 168.02887 885342.125 170.118164 31970.632812 175.050003 29785.867188 181.06044 2216451.25 181.072784 39564.859375 193.060638 1705919.75 195.076248 3170346.5 195.090195 46252.363281 210.039429 702393.375 211.071136 581650.875 221.092285 51258.054688 227.065735 435886.15625 235.107315 407158.53125 239.065735 1789441.0 247.709686 26016.044922 264.267212 227222.1875 277.154144 7254408.5 310.16153 27811.677734 323.080078 120793.421875 323.096985 61058.867188 323.159454 15414788.0 323.238159 107117.398438 323.263672 37616.914062 323.282867 61061.363281 323.312134 213663.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016349295 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-2-3-4-5-6-9-17-13(16(20)21)10-12-7-8-15(19)14(11-12)18(22)23/h3-4,7-8,11,13,17,19H,2,5-6,9-10H2,1H3,(H,20,21)/b4-3-/t13-/m0/s1 INCHIAUX=HVBZZOJKPUVRPK-SCOBNMCVSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349295 SCANS=6268 53.039478 13598.479492 55.05513 1178326.0 55.057652 31109.720703 57.534779 14750.383789 60.614658 13687.326172 65.982643 14532.950195 67.055038 20194.419922 68.803627 15706.901367 69.067131 24724.394531 69.070648 412865.84375 69.228889 13265.894531 69.287514 21143.367188 70.065773 26563.378906 72.060577 14800.058594 77.083107 16660.210938 80.788452 26465.927734 88.039871 20456.714844 91.05471 17097.400391 95.085899 225818.890625 95.648941 13782.34668 96.081169 35945.050781 97.101593 1180470.125 97.106689 14002.179688 101.131859 15844.921875 108.410728 21073.433594 112.111923 34589.355469 114.102814 323215.5 114.127953 277076.3125 117.044662 52062.203125 119.060654 28235.279297 120.056961 137852.296875 124.002823 15160.272461 124.111923 60632.4375 125.12001 37024.972656 126.128143 39878.308594 131.059616 16429.484375 136.03952 44883.941406 146.036621 28475.332031 146.0495 17603.283203 146.059738 91616.15625 147.055878 30485.732422 147.067535 171913.5625 148.039047 92242.28125 152.034119 146029.703125 164.034042 446502.4375 164.044891 12186.658203 166.049698 2427600.25 168.014465 23773.542969 168.028915 1151744.125 168.043518 35241.054688 170.116943 45777.285156 173.436783 16425.091797 181.060501 2496414.5 192.029312 37885.519531 193.060684 2073232.75 195.076279 3918645.75 202.307816 18383.791016 202.32608 17511.164062 207.076096 18379.035156 210.039505 652934.0 211.071045 702159.6875 211.091431 25979.119141 221.091171 28236.542969 223.071136 19734.210938 227.065857 420187.25 235.107513 428590.84375 239.065857 1648560.125 259.431244 19457.308594 264.268066 102629.0625 277.154266 7304513.5 295.166718 16221.525391 305.149506 28503.5 323.058838 36731.507812 323.080139 93393.734375 323.096161 56939.417969 323.159576 13060479.0 323.222748 83478.203125 323.238129 97152.820312 323.26123 27027.580078 323.283508 44605.21875 323.316193 59748.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016349296 PEPMASS=287.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C18H26N2O/c1-3-4-5-6-7-11-19-12-10-15-14-20-18-9-8-16(21-2)13-17(15)18/h4-5,8-9,13-14,19-20H,3,6-7,10-12H2,1-2H3/b5-4- INCHIAUX=FNJGGJFOLUTDIH-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349296 SCANS=6269 55.055222 120624.179688 55.66328 121816.109375 57.63166 120380.40625 59.13533 116118.5 67.055054 1239017.875 70.065887 3307804.5 70.06971 90979.859375 80.626183 132478.515625 82.194153 144145.703125 84.081329 712793.25 84.32885 113835.554688 89.536324 147157.234375 89.951248 120905.78125 92.548561 318198.03125 93.070381 161211.140625 95.085983 6142856.0 95.092117 250763.015625 97.101517 125099.96875 98.096626 223326.640625 109.101486 1248734.375 110.412018 130707.320312 114.127617 215208.34375 114.58252 156720.890625 115.053917 133455.890625 117.069733 248897.234375 126.127777 53766376.0 130.06459 773493.5625 131.072845 737407.125 140.142868 244099.203125 142.064896 340475.625 143.072495 1589938.375 144.080856 545420.0625 146.096649 146161.25 147.067825 687928.75 147.07991 329228.71875 148.066254 96698.820312 148.07547 4838488.0 148.087387 258959.0625 159.057129 108458.390625 159.067673 6595233.5 162.055939 243323.84375 162.091156 53528716.0 172.985397 197365.21875 174.025208 189896.421875 174.032349 234888.359375 174.050949 637501.1875 174.059753 1863655.125 174.091232 292890240.0 174.115768 1295593.0 174.122681 1746238.25 174.132004 674009.8125 174.140503 437867.65625 175.208374 181723.140625 270.178192 273101.28125 276.018921 163860.15625 287.211273 33223390.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349297 PEPMASS=287.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C18H26N2O/c1-3-4-5-6-7-11-19-12-10-15-14-20-18-9-8-16(21-2)13-17(15)18/h4-5,8-9,13-14,19-20H,3,6-7,10-12H2,1-2H3/b5-4- INCHIAUX=FNJGGJFOLUTDIH-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349297 SCANS=6270 55.055351 12303.320312 63.02404 9715.316406 63.96236 6837.428711 66.787399 7211.334961 67.055008 150729.359375 70.06189 15931.791992 70.065857 551404.0 70.06913 9361.978516 70.069817 17305.599609 71.801788 13546.731445 77.039284 15918.143555 78.464813 8809.780273 81.070511 28591.345703 84.081299 116921.210938 91.055092 18669.746094 93.07045 20805.927734 95.08596 1132067.25 97.101608 23406.160156 98.096832 18169.294922 103.054993 13655.005859 104.050362 16303.206055 109.10141 219326.796875 114.127792 19889.027344 115.054291 35185.128906 117.057404 8434.450195 117.069878 19933.519531 118.065529 20095.658203 124.110451 9498.101562 126.108307 56503.746094 126.112244 33305.414062 126.127792 8959764.0 126.142731 57157.53125 126.147148 59938.246094 126.169312 14605.655273 130.064423 125455.585938 131.072678 170056.109375 133.052292 26643.71875 140.142944 41715.453125 142.064499 69376.804688 143.072678 292480.21875 144.081009 137660.265625 145.06488 22115.873047 146.09668 27440.208984 147.067642 88265.539062 147.080307 51596.144531 148.075439 787937.625 158.061005 15996.075195 159.067719 1171533.75 160.075424 35204.441406 162.054871 36285.640625 162.062958 59088.511719 162.068848 29640.966797 162.091156 8526857.0 162.113541 57957.867188 162.119125 63886.78125 162.126938 22244.097656 162.150711 11697.31543 172.076248 9374.669922 173.083084 22964.253906 174.032318 52521.433594 174.050568 98643.304688 174.059814 308206.59375 174.066193 247476.90625 174.091217 46492056.0 174.115479 274491.25 174.12265 300774.6875 174.131699 112565.21875 174.140625 61091.855469 174.159134 39584.160156 174.327469 14322.768555 175.213791 12465.213867 242.169891 19289.644531 287.211273 4893269.5 287.276825 39363.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016349298 PEPMASS=227.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(=N)NCCCCN INCHI=InChI=1S/C12H26N4/c1-2-3-4-5-7-10-15-12(14)16-11-8-6-9-13/h3-4H,2,5-11,13H2,1H3,(H3,14,15,16)/b4-3- INCHIAUX=MSIXCZLWNATQHB-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349298 SCANS=6271 55.05304 218352.09375 55.05497 907382.875 55.193562 145589.03125 56.804871 158347.25 60.056438 1888260.5 60.107941 133385.234375 65.488739 135204.859375 69.070923 332518.1875 70.065811 800581.5625 72.081482 8093366.5 72.085518 322773.21875 84.076286 182608.546875 84.081306 5116948.0 86.125389 135312.046875 92.548653 512973.8125 92.554916 426420.4375 97.076424 6021325.0 97.101212 208770.40625 99.174919 155706.15625 114.086349 676179.8125 114.102783 94810456.0 114.115601 346987.96875 114.119476 665678.0625 126.12764 243419.625 142.294098 143918.390625 165.0522 160392.078125 166.157822 162806.234375 168.144623 1243190.125 168.151459 1008010.1875 168.174454 192109840.0 168.204239 1086898.5 168.229675 291014.5625 169.227859 188217.71875 185.200317 272982.1875 193.169708 230432.84375 207.545578 170641.296875 210.195923 2473532.75 213.461441 162452.765625 227.004929 165063.84375 227.22258 56234812.0 227.268814 387325.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349299 PEPMASS=227.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCNC(=N)N INCHI=InChI=1S/C12H26N4/c1-2-3-4-5-6-9-15-10-7-8-11-16-12(13)14/h3-4,15H,2,5-11H2,1H3,(H4,13,14,16)/b4-3- INCHIAUX=HRBUXERKKLJCDZ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349299 SCANS=6272 55.05304 218352.09375 55.05497 907382.875 55.193562 145589.03125 56.804871 158347.25 60.056438 1888260.5 60.107941 133385.234375 65.488739 135204.859375 69.070923 332518.1875 70.065811 800581.5625 72.081482 8093366.5 72.085518 322773.21875 84.076286 182608.546875 84.081306 5116948.0 86.125389 135312.046875 92.548653 512973.8125 92.554916 426420.4375 97.076424 6021325.0 97.101212 208770.40625 99.174919 155706.15625 114.086349 676179.8125 114.102783 94810456.0 114.115601 346987.96875 114.119476 665678.0625 126.12764 243419.625 142.294098 143918.390625 165.0522 160392.078125 166.157822 162806.234375 168.144623 1243190.125 168.151459 1008010.1875 168.174454 192109840.0 168.204239 1086898.5 168.229675 291014.5625 169.227859 188217.71875 185.200317 272982.1875 193.169708 230432.84375 207.545578 170641.296875 210.195923 2473532.75 213.461441 162452.765625 227.004929 165063.84375 227.22258 56234812.0 227.268814 387325.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349300 PEPMASS=273.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-2-3-4-5-6-8-15-12(14)16-19-9-7-10(13)11(17)18/h3-4,10H,2,5-9,13H2,1H3,(H,17,18)(H3,14,15,16)/b4-3-/t10-/m0/s1 INCHIAUX=BAIQXGPPGGAXSA-XOULXFPDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349300 SCANS=6273 51.195068 2798.165527 54.03513 2294.605469 54.21492 2199.39502 55.05497 19337.964844 56.0504 3855.634277 58.040722 15751.560547 58.228909 2449.124512 58.63652 2882.133057 60.053749 3477.944824 60.056381 20000.177734 67.055038 3522.648438 68.050537 2972.934814 69.070686 9335.677734 70.065857 69200.3125 72.045082 161823.015625 72.048347 1715.222046 72.081551 8867.685547 74.060753 23844.927734 76.051224 127616.25 80.733147 2773.414795 81.070732 3033.631104 84.056282 4231.839844 84.081337 15452.085938 88.040024 14662.926758 92.55043 19492.330078 93.070374 7156.910645 95.085983 39229.644531 96.08091 8427.004883 97.101341 15332.674805 102.055573 9134.912109 106.061287 8959.514648 107.085663 3659.255371 110.096832 11353.09082 110.871208 2727.670166 112.112228 8483.162109 114.055229 26399.048828 114.095581 6071.741699 114.102837 61350.839844 114.127731 5658.709473 115.106194 3455.765869 116.082024 117808.796875 118.050011 1264340.375 124.112129 13666.71875 126.021919 9151.363281 126.127739 162418.078125 128.070404 8064.188477 130.049896 14887.197266 132.077698 5041.627441 134.060165 7080.831055 135.116898 5965.126953 138.021851 14241.420898 140.143127 7714.069824 142.033051 4980.552734 142.061386 6235.192871 142.123322 3177.881592 142.15831 3295.092041 148.075577 34070.203125 152.110641 4788.869141 152.117981 9802.619141 152.143234 1753509.875 152.163025 8122.602539 152.168961 10858.681641 154.15892 8700.136719 157.547562 3517.102295 159.298279 3260.055176 160.036774 6414.772461 160.043671 19214.794922 160.049973 16003.487305 160.060913 8953.544922 160.071701 3233990.75 160.108185 5269.619629 161.049286 3626.69043 162.161774 11507.758789 162.662537 4735.401367 168.138672 5162.725098 168.174423 5574.866699 170.117661 14176.05957 170.153748 17549.269531 180.137817 5476.288574 191.153748 3935.021729 198.148666 435714.90625 198.167633 8371.121094 214.143341 39540.765625 216.159409 10913.171875 222.095596 2682.756348 222.115555 69096.8125 222.131317 1799.355103 223.119064 10077.522461 227.187042 11283.879883 227.221512 5757.913086 231.17009 5366.594238 255.181717 12010.818359 256.16333 5529.46875 264.26825 13317.320312 271.087524 8926.588867 272.691895 4300.475098 273.109894 26190.982422 273.191742 1448306.5 273.253052 9493.977539 END IONS BEGIN IONS TITLE=CCMSLIB00016349301 PEPMASS=295.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-2-3-4-5-6-8-15-12(14)16-19-9-7-10(13)11(17)18/h3-4,10H,2,5-9,13H2,1H3,(H,17,18)(H3,14,15,16)/b4-3-/t10-/m0/s1 INCHIAUX=BAIQXGPPGGAXSA-XOULXFPDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349301 SCANS=6274 54.97044 9525.601562 65.011749 20622.925781 66.032112 12349.930664 73.792747 12848.637695 81.030327 45765.878906 82.037933 16898.824219 88.095627 10970.147461 90.977043 76941.046875 92.552834 40626.15625 95.010681 11880.837891 96.042427 46293.574219 97.101128 12202.956055 98.032951 143376.921875 102.747482 11325.480469 108.053574 22108.927734 110.021461 104615.828125 110.057693 36130.734375 111.044601 10601.598633 114.12793 62666.234375 115.131157 48667.605469 123.005173 33646.863281 124.112106 14503.022461 126.127632 32712.035156 134.032257 173000.25 135.016449 27748.902344 135.044403 52280.070312 135.053238 11601.613281 135.100616 11169.488281 136.047256 37451.636719 137.059631 30182.240234 138.05217 10568.532227 138.062897 24365.289062 139.038742 107765.460938 140.031677 1090503.875 140.041824 73899.039062 140.143616 24686.832031 148.10939 23441.507812 149.058685 12890.833008 150.06218 11698.441406 152.042847 310517.5 152.069397 12330.161133 152.143555 20986.195312 153.074127 17185.740234 154.058655 18966.591797 157.927261 10383.693359 158.963959 54768.664062 163.039383 23050.607422 164.042374 87937.945312 164.069687 16941.291016 165.073288 17120.207031 166.086044 52538.691406 167.089813 43956.144531 168.998672 10695.786133 170.117569 19017.210938 171.120377 24707.888672 181.048767 61661.53125 182.053406 2309109.75 192.099167 26916.328125 193.107315 13798.47168 193.142944 19485.626953 202.120193 44796.808594 220.130478 193908.828125 226.950256 13644.787109 235.141373 195511.734375 236.124863 42065.457031 248.164078 29166.160156 249.14122 15296.582031 249.167542 446477.53125 251.183868 93831.609375 259.092163 10284.443359 277.162903 170904.078125 278.145599 43579.28125 295.084991 16389.896484 295.105072 35954.675781 295.173431 5865349.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349302 PEPMASS=273.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-2-3-4-5-6-8-15-10(11(17)18)7-9-19-16-12(13)14/h3-4,10,15H,2,5-9H2,1H3,(H,17,18)(H4,13,14,16)/b4-3-/t10-/m0/s1 INCHIAUX=BHWNIBHMSJJLFE-XOULXFPDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349302 SCANS=6275 51.195068 2798.165527 54.03513 2294.605469 54.21492 2199.39502 55.05497 19337.964844 56.0504 3855.634277 58.040722 15751.560547 58.228909 2449.124512 58.63652 2882.133057 60.053749 3477.944824 60.056381 20000.177734 67.055038 3522.648438 68.050537 2972.934814 69.070686 9335.677734 70.065857 69200.3125 72.045082 161823.015625 72.048347 1715.222046 72.081551 8867.685547 74.060753 23844.927734 76.051224 127616.25 80.733147 2773.414795 81.070732 3033.631104 84.056282 4231.839844 84.081337 15452.085938 88.040024 14662.926758 92.55043 19492.330078 93.070374 7156.910645 95.085983 39229.644531 96.08091 8427.004883 97.101341 15332.674805 102.055573 9134.912109 106.061287 8959.514648 107.085663 3659.255371 110.096832 11353.09082 110.871208 2727.670166 112.112228 8483.162109 114.055229 26399.048828 114.095581 6071.741699 114.102837 61350.839844 114.127731 5658.709473 115.106194 3455.765869 116.082024 117808.796875 118.050011 1264340.375 124.112129 13666.71875 126.021919 9151.363281 126.127739 162418.078125 128.070404 8064.188477 130.049896 14887.197266 132.077698 5041.627441 134.060165 7080.831055 135.116898 5965.126953 138.021851 14241.420898 140.143127 7714.069824 142.033051 4980.552734 142.061386 6235.192871 142.123322 3177.881592 142.15831 3295.092041 148.075577 34070.203125 152.110641 4788.869141 152.117981 9802.619141 152.143234 1753509.875 152.163025 8122.602539 152.168961 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-2-3-4-5-6-8-15-10(11(17)18)7-9-19-16-12(13)14/h3-4,10,15H,2,5-9H2,1H3,(H,17,18)(H4,13,14,16)/b4-3-/t10-/m0/s1 INCHIAUX=BHWNIBHMSJJLFE-XOULXFPDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349303 SCANS=6276 54.97044 9525.601562 65.011749 20622.925781 66.032112 12349.930664 73.792747 12848.637695 81.030327 45765.878906 82.037933 16898.824219 88.095627 10970.147461 90.977043 76941.046875 92.552834 40626.15625 95.010681 11880.837891 96.042427 46293.574219 97.101128 12202.956055 98.032951 143376.921875 102.747482 11325.480469 108.053574 22108.927734 110.021461 104615.828125 110.057693 36130.734375 111.044601 10601.598633 114.12793 62666.234375 115.131157 48667.605469 123.005173 33646.863281 124.112106 14503.022461 126.127632 32712.035156 134.032257 173000.25 135.016449 27748.902344 135.044403 52280.070312 135.053238 11601.613281 135.100616 11169.488281 136.047256 37451.636719 137.059631 30182.240234 138.05217 10568.532227 138.062897 24365.289062 139.038742 107765.460938 140.031677 1090503.875 140.041824 73899.039062 140.143616 24686.832031 148.10939 23441.507812 149.058685 12890.833008 150.06218 11698.441406 152.042847 310517.5 152.069397 12330.161133 152.143555 20986.195312 153.074127 17185.740234 154.058655 18966.591797 157.927261 10383.693359 158.963959 54768.664062 163.039383 23050.607422 164.042374 87937.945312 164.069687 16941.291016 165.073288 17120.207031 166.086044 52538.691406 167.089813 43956.144531 168.998672 10695.786133 170.117569 19017.210938 171.120377 24707.888672 181.048767 61661.53125 182.053406 2309109.75 192.099167 26916.328125 193.107315 13798.47168 193.142944 19485.626953 202.120193 44796.808594 220.130478 193908.828125 226.950256 13644.787109 235.141373 195511.734375 236.124863 42065.457031 248.164078 29166.160156 249.14122 15296.582031 249.167542 446477.53125 251.183868 93831.609375 259.092163 10284.443359 277.162903 170904.078125 278.145599 43579.28125 295.084991 16389.896484 295.105072 35954.675781 295.173431 5865349.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349304 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h3-4,7-8,12,16-18H,2,5-6,9-11H2,1H3/b4-3- INCHIAUX=WGQPHNPCBPADCT-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349304 SCANS=6277 55.055111 85497.414062 62.544029 60164.011719 65.03949 33549.644531 69.070534 74433.023438 70.065758 98575.265625 84.081413 67063.101562 86.09697 197098.875 86.353569 38606.53125 91.054657 1285132.125 92.551231 118503.070312 95.061111 67147.21875 95.085991 135732.875 97.101402 441727.84375 104.034447 34402.101562 109.065163 137741.09375 109.101044 37428.632812 114.127876 5178461.0 119.040627 59947.152344 119.04924 1475214.625 125.059769 34143.933594 126.127678 1966822.875 136.283661 33273.449219 137.018341 42252.421875 137.031845 59292.914062 137.037354 210443.703125 137.05954 31556192.0 137.831787 37710.316406 146.769119 36621.714844 156.17424 44721.691406 161.327667 28035.037109 166.086258 122555.9375 168.174286 352519.84375 177.306732 34682.355469 247.029251 39156.273438 248.292191 39647.238281 250.125061 176415.875 250.138062 147131.71875 250.179657 27108374.0 250.211594 53256.171875 250.2267 1597362.125 250.249756 73985.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016349305 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h3-4,7-8,12,16-18H,2,5-6,9-11H2,1H3/b4-3- INCHIAUX=WGQPHNPCBPADCT-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349305 SCANS=6278 50.155781 52078.582031 51.461201 47919.113281 55.05508 332529.53125 62.543991 119500.054688 65.039482 88811.195312 69.070374 66822.351562 70.065804 204864.03125 81.070557 96104.679688 84.081284 188417.03125 91.049026 87488.390625 91.054672 2331132.25 91.060112 108719.9375 92.550667 150250.390625 95.085854 380614.6875 97.101547 971894.625 108.052834 88583.179688 109.06514 365279.03125 113.115669 94955.625 114.127876 10222505.0 115.131241 142616.96875 119.049271 3139372.5 125.059723 94661.632812 126.127708 3671701.25 131.819748 79208.257812 135.043823 245605.28125 136.047409 524987.875 137.037628 347738.96875 137.051056 1127853.0 137.059525 61571132.0 137.087402 82082.695312 150.062637 123685.90625 151.065018 74803.4375 152.776627 79297.546875 163.065491 62908.171875 166.086182 183901.609375 202.159119 193145.515625 203.163406 121261.835938 204.165543 430825.0625 233.143402 333057.9375 250.125412 332897.3125 250.179703 52127936.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349306 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h3-4,7-8,12,16-18H,2,5-6,9-11H2,1H3/b4-3- INCHIAUX=WGQPHNPCBPADCT-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349306 SCANS=6279 50.329769 1559.147095 53.30756 1812.362793 53.906849 1770.272827 55.055199 2610.210693 61.19067 1790.457764 62.23629 1931.615234 62.544048 2064.145996 69.066498 1875.294922 69.070389 2491.254395 70.065842 2596.714111 84.081398 2161.845459 84.485474 1796.676147 85.28952 1953.655029 86.097023 18642.242188 91.054817 24518.949219 92.552147 2555.299805 95.060783 5374.661621 95.085564 4679.61377 97.101707 11104.691406 107.365997 2165.787842 109.065117 4194.087402 114.12796 131955.078125 114.134628 1806.020264 119.049217 31554.78125 126.127724 44984.296875 137.05957 746283.0 139.187363 2181.009033 146.503052 2183.473877 154.052872 4487.482422 166.086761 3373.861572 168.174423 36231.871094 218.182281 3198.789062 248.210526 2381.873779 250.124207 3978.103271 250.139847 5620.447266 250.150406 14002.023438 250.179779 701034.875 250.225952 170704.9375 250.249878 6696.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016349307 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h3-4,7-8,12,16-18H,2,5-6,9-11H2,1H3/b4-3- INCHIAUX=WGQPHNPCBPADCT-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1031 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349307 SCANS=6280 50.215889 24228.380859 50.25071 26010.458984 55.055149 102866.976562 62.54393 48402.496094 65.07502 32515.765625 67.054733 30204.154297 69.070717 31168.347656 69.142227 28954.433594 70.065689 75684.0625 80.622543 27657.539062 84.081253 85057.3125 86.096848 29806.642578 91.04892 51413.613281 91.054718 999817.5 95.08593 114192.171875 97.10144 385615.3125 104.629677 32179.90625 107.049408 68940.601562 109.065193 139372.359375 109.101158 37489.003906 114.127922 4543616.0 116.143272 58292.546875 119.049263 1356176.25 125.059914 43580.140625 126.127693 1559679.5 135.043793 272760.0 136.047653 49760.867188 137.05957 27947074.0 137.081528 191829.1875 149.059784 129395.3125 162.062531 48677.933594 165.084213 25883.945312 166.085938 92371.289062 168.17424 60716.351562 179.227432 32491.390625 204.175232 210982.453125 233.145859 125824.460938 250.179718 23548414.0 250.22319 361945.84375 250.234833 164662.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016349308 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCC(=O)O INCHI=InChI=1S/C11H21NO2/c1-2-3-4-5-6-9-12-10-7-8-11(13)14/h3-4,12H,2,5-10H2,1H3,(H,13,14)/b4-3- INCHIAUX=GNQSBYJFBIYQCT-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349308 SCANS=6281 50.040489 820216.625 55.05505 7153199.5 55.05743 617303.0625 62.41663 361659.5 68.050217 448151.5625 69.034378 783490.1875 69.067642 373093.6875 69.070671 2614919.75 70.065712 3119763.25 70.443123 361205.0 84.755669 346550.71875 86.060593 7640063.5 87.044601 83029376.0 92.549927 3124517.5 97.101562 10706784.0 98.060448 86620024.0 104.070923 980927.0 112.076607 485008.46875 114.127953 42515752.0 116.070824 6277122.5 182.153763 5537952.0 200.114655 1205046.125 200.126114 2688712.0 200.133759 2804989.0 200.164291 418147104.0 200.195328 2312124.5 200.202789 3065918.75 200.237625 579847.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349309 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCC(=O)O INCHI=InChI=1S/C11H21NO2/c1-2-3-4-5-6-9-12-10-7-8-11(13)14/h3-4,12H,2,5-10H2,1H3,(H,13,14)/b4-3- INCHIAUX=GNQSBYJFBIYQCT-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349309 SCANS=6282 50.040279 952575.4375 50.042351 288018.6875 54.608849 199536.34375 55.055069 5569000.0 55.057732 243909.640625 63.93626 205515.734375 69.034409 585416.25 69.070641 2410553.0 69.220367 272674.9375 70.065872 2812120.0 74.884933 232512.015625 76.839539 222598.828125 84.044991 524106.65625 86.060593 7076728.5 87.044594 74292152.0 92.553047 577677.9375 97.096497 170209.078125 97.101578 10556682.0 98.06044 77980872.0 100.076157 416651.875 100.165253 232147.4375 104.070847 1131446.375 112.076103 572201.0 114.127937 37752492.0 116.062531 561977.875 116.070763 6829393.0 116.078796 536546.3125 116.809402 246743.484375 126.090469 304501.65625 161.469757 290422.46875 163.42482 258698.890625 180.382492 225752.375 182.153625 4390443.5 200.083374 372704.0 200.091919 244460.21875 200.114777 953765.8125 200.125946 2609516.75 200.13356 2457362.0 200.164291 378119584.0 200.195221 2029450.5 200.203003 2758839.0 200.213928 938021.25 200.235458 522805.71875 208.683777 230780.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349310 PEPMASS=208.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1c[nH]cn1 INCHI=InChI=1S/C12H21N3/c1-2-3-4-5-6-8-13-9-7-12-10-14-11-15-12/h3-4,10-11,13H,2,5-9H2,1H3,(H,14,15)/b4-3- INCHIAUX=XSNRIQJZZDDNLR-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349310 SCANS=6283 52.044369 869386.1875 55.053059 324529.03125 55.055481 534953.625 57.506199 149771.6875 57.79435 150183.671875 58.050911 153423.890625 59.726768 162597.5625 66.218048 183433.953125 67.055031 519750.34375 68.050133 377986.65625 70.065826 1836581.375 73.168694 157016.53125 74.097076 184608.8125 82.053917 575801.625 82.674767 177377.953125 83.060944 85114776.0 83.071037 512953.125 84.081299 2722338.75 88.053787 172332.609375 92.553497 235995.578125 95.060783 28848098.0 95.085876 3759700.75 97.101402 458581.46875 109.101631 488477.59375 112.086983 1029470.625 112.567879 179509.859375 114.127937 5147340.0 124.087067 1325333.0 126.127739 36615304.0 135.044083 947796.0625 149.059113 257757.296875 162.127777 495317.78125 164.143112 489093.8125 165.990967 188361.640625 185.763519 210115.4375 191.107422 352301.875 206.165024 6297715.0 208.128967 593702.25 208.138931 2545591.25 208.147644 1440270.125 208.180542 321295168.0 208.21312 2204927.25 208.221313 2230597.0 208.233047 856280.375 208.245026 372578.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349311 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H28N4O2/c1-2-3-4-5-7-10-17-14(16)18-11-8-6-9-12(15)13(19)20/h3-4,12H,2,5-11,15H2,1H3,(H,19,20)(H3,16,17,18)/b4-3-/t12-/m0/s1 INCHIAUX=LEEZKPBTEZNUGV-MVZIDQBPSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349311 SCANS=6284 53.740601 55866.449219 55.053261 74672.84375 55.055408 272155.65625 58.720009 59320.835938 60.05648 667146.0 67.055138 99616.929688 69.070663 272211.0625 69.325653 61272.28125 70.065903 137398.421875 71.305923 140695.34375 72.357651 84704.3125 73.064781 72176.523438 77.839432 68141.257812 82.065567 90584.945312 84.081337 12895417.0 85.065224 443863.1875 86.096992 2656625.25 92.550369 255992.640625 96.081383 76800.734375 97.10141 332423.53125 98.090973 142375.671875 98.096817 1763910.625 98.731468 63626.949219 99.092041 1078181.625 102.091583 107913.539062 111.091927 1204909.625 112.07592 1784415.125 114.091522 127347.0625 114.12793 1558479.5 124.086769 122273.25 126.09304 148655.421875 126.102577 4408644.0 126.127533 98490.492188 127.079208 97019.851562 127.086578 3852848.5 127.096207 136995.171875 128.11821 7374667.0 130.086273 851264.5625 136.086716 428302.15625 137.070053 140100.6875 141.102066 109741.414062 142.086121 807723.0625 144.08287 113215.859375 144.089523 295746.46875 144.112991 43585884.0 152.143677 86315.773438 154.085571 146393.875 154.097198 1638619.375 155.081482 136822.515625 172.107758 2445268.0 180.174408 6345529.5 182.190109 16208496.0 188.128021 88106.257812 197.200714 496730.96875 198.185608 377928.1875 199.216843 220891.484375 207.185196 690536.6875 208.169571 300502.9375 222.196198 1558953.125 223.180588 198593.375 224.211746 2143739.75 225.17244 121154.8125 225.195786 6419638.0 225.218826 178636.296875 226.179764 10528009.0 232.807144 82423.242188 239.223083 79444.984375 241.238327 2200337.5 241.260117 57140.804688 243.206726 662075.875 244.097412 275550.9375 249.206635 335769.875 262.817596 82221.867188 267.217133 627077.75 268.201416 4845999.0 285.161713 633534.125 285.17514 291222.84375 285.227936 94706760.0 285.279633 768034.4375 285.292938 732203.5 285.311676 229427.734375 285.330444 131194.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016349312 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H28N4O2/c1-2-3-4-5-7-10-17-12(13(19)20)9-6-8-11-18-14(15)16/h3-4,12,17H,2,5-11H2,1H3,(H,19,20)(H4,15,16,18)/b4-3-/t12-/m0/s1 INCHIAUX=CVGNRKXLQQROHX-MVZIDQBPSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349312 SCANS=6285 53.740601 55866.449219 55.053261 74672.84375 55.055408 272155.65625 58.720009 59320.835938 60.05648 667146.0 67.055138 99616.929688 69.070663 272211.0625 69.325653 61272.28125 70.065903 137398.421875 71.305923 140695.34375 72.357651 84704.3125 73.064781 72176.523438 77.839432 68141.257812 82.065567 90584.945312 84.081337 12895417.0 85.065224 443863.1875 86.096992 2656625.25 92.550369 255992.640625 96.081383 76800.734375 97.10141 332423.53125 98.090973 142375.671875 98.096817 1763910.625 98.731468 63626.949219 99.092041 1078181.625 102.091583 107913.539062 111.091927 1204909.625 112.07592 1784415.125 114.091522 127347.0625 114.12793 1558479.5 124.086769 122273.25 126.09304 148655.421875 126.102577 4408644.0 126.127533 98490.492188 127.079208 97019.851562 127.086578 3852848.5 127.096207 136995.171875 128.11821 7374667.0 130.086273 851264.5625 136.086716 428302.15625 137.070053 140100.6875 141.102066 109741.414062 142.086121 807723.0625 144.08287 113215.859375 144.089523 295746.46875 144.112991 43585884.0 152.143677 86315.773438 154.085571 146393.875 154.097198 1638619.375 155.081482 136822.515625 172.107758 2445268.0 180.174408 6345529.5 182.190109 16208496.0 188.128021 88106.257812 197.200714 496730.96875 198.185608 377928.1875 199.216843 220891.484375 207.185196 690536.6875 208.169571 300502.9375 222.196198 1558953.125 223.180588 198593.375 224.211746 2143739.75 225.17244 121154.8125 225.195786 6419638.0 225.218826 178636.296875 226.179764 10528009.0 232.807144 82423.242188 239.223083 79444.984375 241.238327 2200337.5 241.260117 57140.804688 243.206726 662075.875 244.097412 275550.9375 249.206635 335769.875 262.817596 82221.867188 267.217133 627077.75 268.201416 4845999.0 285.161713 633534.125 285.17514 291222.84375 285.227936 94706760.0 285.279633 768034.4375 285.292938 732203.5 285.311676 229427.734375 285.330444 131194.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016349313 PEPMASS=228.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-13-9-10(14)8-11(13)12(15)16/h3-4,10-11,14H,2,5-9H2,1H3,(H,15,16)/b4-3- INCHIAUX=IDTXHCDIKSHTQC-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349313 SCANS=6286 50.80579 162037.6875 54.86224 192991.4375 55.052559 468269.5 55.055069 5099271.5 57.03875 806532.6875 59.18288 192137.578125 68.050163 1073932.25 69.070511 1687926.625 76.155823 212835.296875 80.049873 265508.3125 85.50956 202228.65625 86.055313 254920.609375 86.06057 4997920.0 87.854523 198190.546875 88.752434 211010.0 90.15152 197474.953125 92.549568 680395.8125 95.085838 345383.0625 97.101601 5792881.0 98.904762 203949.625 100.076042 28050978.0 100.081047 512471.65625 106.060318 210360.515625 112.890137 236063.875 114.054848 551675.5 114.102768 465139.9375 115.105904 308981.875 116.07074 3331720.75 128.070633 1843758.5 130.049805 784230.0625 132.065414 11355284.0 144.065369 34988208.0 161.91835 245744.90625 164.143158 3166206.75 168.174377 343817.375 169.177917 2148343.75 182.120483 571249.125 182.153748 97692952.0 182.188217 1064767.5 200.164413 455966.5 210.1474 404247.28125 228.11171 1891346.375 228.159088 328598880.0 228.195648 2152838.0 228.206039 1832925.875 228.220825 1228642.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349314 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C16H23NO4/c1-2-3-4-5-6-9-17-13(16(20)21)10-12-7-8-14(18)15(19)11-12/h3-4,7-8,11,13,17-19H,2,5-6,9-10H2,1H3,(H,20,21)/b4-3- INCHIAUX=NCXJDBBBOBJBIS-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349314 SCANS=6287 50.713531 31273.412109 53.039459 56068.394531 53.245941 33413.046875 55.05254 104110.0 55.055111 1389807.25 55.057739 65182.789062 60.045231 44000.738281 62.040138 71979.789062 64.379547 43878.285156 65.039421 102493.640625 67.055023 118856.21875 69.070557 521158.53125 70.065819 224617.5 73.540771 126428.40625 75.635712 36939.96875 84.081253 61443.878906 88.039864 1063833.125 88.412666 45237.753906 91.054771 223862.375 92.553093 58534.410156 93.034027 145163.390625 93.070099 87649.921875 94.882568 41333.75 95.08593 1672865.125 96.08123 98235.796875 96.397408 35298.082031 97.101547 2315215.0 98.096573 94578.9375 107.049271 724843.875 111.036667 85051.65625 111.044296 1412173.0 112.112152 388664.9375 114.127922 11257352.0 118.065491 75376.867188 119.049263 419544.3125 121.064842 83710.375 123.037354 25310.853516 123.04409 1271535.5 124.102837 55551.246094 124.112122 1925755.125 124.121483 61266.289062 125.059677 160720.75 126.127747 1004132.875 128.070602 1063983.25 131.048599 94393.398438 135.043915 9875531.0 136.154205 39851.84375 137.059555 5954415.5 137.352097 40709.195312 139.038773 18899612.0 139.06076 135400.359375 141.765518 40884.660156 142.122498 80537.25 146.059891 212432.3125 147.043365 66274.359375 149.059586 1091514.375 151.06282 118428.351562 152.05806 110453.960938 152.070435 3042134.5 152.10585 60099.261719 153.054474 138818.375 153.113907 44733.265625 161.059738 161308.453125 162.054306 85079.28125 163.038681 5428482.5 163.07518 85986.898438 164.070328 4655131.5 165.055695 36693.984375 166.086029 12440713.0 170.117294 4878960.0 172.13327 56397.980469 175.075775 134707.5625 176.08403 46711.09375 178.085098 53651.007812 181.049225 11050483.0 189.090668 188861.234375 192.101944 48223.621094 194.080872 153794.3125 198.07579 848807.75 206.117279 1250449.0 210.075745 1026525.0 231.136276 92143.859375 248.110352 281689.46875 248.121201 160028.65625 248.164062 39150036.0 248.20639 270254.34375 248.217026 304403.8125 248.232513 87485.664062 258.891663 41538.574219 266.17453 97938.15625 276.159424 176800.078125 294.169495 59253176.0 294.2229 371247.5625 294.238586 383596.4375 294.25824 153996.53125 294.278961 73523.5 294.317688 61915.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016349315 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H25NO2/c1-4-5-6-7-8-9-14-12(13(15)16)10-11(2)3/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,15,16)/b6-5- INCHIAUX=JMTXGQTVUSUENR-WAYWQWQTSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349315 SCANS=6288 55.052711 106860.242188 55.05505 2810374.25 55.057751 124641.5625 57.047939 196374.875 60.563271 84037.03125 61.05386 103337.507812 69.070511 836620.375 69.09922 83218.039062 70.065773 214906.671875 84.08152 174954.515625 86.06073 130330.476562 86.096962 2756410.25 88.034416 192135.15625 88.039848 3646635.0 92.548111 180837.5 92.553574 221927.765625 95.08596 1607295.25 97.101624 2772484.75 98.096687 186192.84375 100.075897 342717.0 100.112411 4730604.0 100.119087 205248.734375 109.10144 237758.40625 114.127701 131942.484375 114.956818 90568.179688 116.107063 185533.96875 126.127892 824950.625 128.071045 94162.375 132.06517 218678.921875 132.101868 1474391.75 140.143234 2110639.0 141.188232 104606.117188 144.065659 575377.125 144.101822 1343470.375 154.157379 100755.1875 182.155121 2093425.0 182.190155 104390896.0 182.223618 659665.4375 182.26152 128692.273438 200.200272 294350.96875 211.348465 99445.375 224.497086 101363.257812 228.162857 5626375.5 228.195511 82677712.0 228.232407 381933.5625 228.242767 525452.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349316 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H25NO2/c1-4-5-6-7-8-9-14-12(13(15)16)10-11(2)3/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,15,16)/b6-5- INCHIAUX=JMTXGQTVUSUENR-WAYWQWQTSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349316 SCANS=6289 55.052582 244982.59375 55.055099 2897997.25 55.05772 140080.796875 57.047989 274261.8125 62.475231 116285.828125 64.50872 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ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H21NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h4-5H,3,6-10H2,1-2H3,(H,12,13,14)/b5-4- INCHIAUX=HXEUHBNYKSSBOU-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349317 SCANS=6290 53.039391 6586.981934 55.055111 326170.75 55.057281 4976.289551 55.059029 6174.665527 56.246899 3539.961426 58.065971 64985.816406 59.03178 20048.419922 59.049992 4576.875977 69.070633 123698.421875 70.065941 14057.740234 71.073914 6001.722168 72.081543 15045.584961 84.081299 8964.75293 92.550987 7127.692383 96.882584 4830.875977 96.995667 11623.051758 97.095284 8716.860352 97.101624 207381.140625 98.096809 6611.630859 100.410667 4241.536133 114.128181 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4653.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016349318 PEPMASS=236.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H21NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h4-5H,3,6-10H2,1-2H3,(H,12,13,14)/b5-4- INCHIAUX=HXEUHBNYKSSBOU-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349318 SCANS=6291 55.055099 3484747.0 55.057739 212298.734375 57.058521 68647.382812 58.065971 1068906.375 59.031769 241856.25 69.07061 1319636.25 70.065773 125198.28125 72.081413 211521.328125 77.754913 86509.523438 85.33535 91455.828125 92.547836 204171.359375 92.554413 339616.9375 96.995972 108271.226562 97.101624 2035507.5 98.097107 80545.117188 109.797462 82790.5 122.027237 532049.9375 138.022095 341019.0 140.014877 347125.625 140.03743 42434180.0 140.059937 310349.6875 140.143158 2472091.0 152.03743 27431118.0 154.158981 1011664.0 166.053238 109976.5625 216.553757 88303.515625 236.039062 156481.9375 236.081436 741483.9375 236.131165 113104448.0 236.169769 507511.4375 236.181 614640.9375 236.210846 430433.03125 236.237152 152500.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016349319 PEPMASS=236.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H21NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h4-5H,3,6-10H2,1-2H3,(H,12,13,14)/b5-4- INCHIAUX=HXEUHBNYKSSBOU-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349319 SCANS=6292 51.079659 181458.046875 55.052582 455256.03125 55.055099 6483941.0 55.05777 362800.5625 58.06601 1638343.125 59.031929 442197.375 60.436932 177374.078125 65.628769 189454.46875 69.070663 2457539.0 72.081383 340241.71875 80.544434 160971.265625 92.55175 767451.1875 96.995827 360685.875 97.101593 4251505.5 97.988701 177584.015625 103.435669 202271.140625 122.026817 1127017.75 138.022034 763262.3125 140.03743 81587200.0 140.143234 4909000.0 152.011673 528250.125 152.03743 53345588.0 154.158707 1406235.75 166.052948 272612.4375 194.084579 188300.09375 236.081619 1393516.5 236.131149 217942592.0 236.169815 980237.0 236.181091 1202784.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349320 PEPMASS=236.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H21NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h4-5H,3,6-10H2,1-2H3,(H,12,13,14)/b5-4- INCHIAUX=HXEUHBNYKSSBOU-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349320 SCANS=6293 51.499039 87921.164062 55.055099 3232143.0 55.711521 88959.921875 58.065948 900735.375 59.03204 211005.140625 61.28006 85462.195312 61.94978 83737.859375 69.070534 1303649.875 70.06559 110466.195312 72.081467 327996.09375 81.166359 88489.140625 84.081467 163293.015625 92.551918 709437.75 96.995918 144679.875 97.101593 2027111.75 99.131752 95678.085938 113.793007 107390.882812 122.027153 579469.8125 127.195671 100833.148438 131.202942 112023.140625 138.022232 258098.0 140.03743 38063644.0 140.143204 2520891.25 144.367096 99542.25 152.037399 24744922.0 154.158981 1139912.75 183.805176 103786.320312 189.783173 108791.289062 236.081436 637143.8125 236.131134 90093840.0 236.209915 1626856.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349321 PEPMASS=253.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 9) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H21NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h4-5H,3,6-10H2,1-2H3,(H,12,13,14)/b5-4- INCHIAUX=HXEUHBNYKSSBOU-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349321 SCANS=6294 55.052559 28873.859375 55.05505 275474.4375 56.119919 10659.399414 58.065929 66304.65625 58.951752 13079.310547 59.031738 70670.460938 63.676682 9765.637695 66.224892 10005.375 69.070549 83347.398438 72.081444 17252.496094 92.550323 31190.376953 97.101593 257852.015625 99.595131 10775.941406 122.026756 60369.800781 126.891342 14057.077148 133.733398 12593.5 138.021652 39796.351562 139.065399 11376.980469 140.037399 4840687.0 140.06636 15676.316406 140.143127 248052.125 152.037399 2831538.75 154.158798 60144.660156 192.77504 14103.124023 211.751648 15037.692383 236.024323 21791.173828 236.052582 40654.488281 236.067337 69759.921875 236.081192 185090.0 236.131134 29251206.0 236.169769 152321.953125 236.18074 170040.03125 236.19548 61470.992188 236.223404 32095.990234 253.189545 34126.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016349322 PEPMASS=253.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 9) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H21NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h4-5H,3,6-10H2,1-2H3,(H,12,13,14)/b5-4- INCHIAUX=HXEUHBNYKSSBOU-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349322 SCANS=6295 55.05505 147729.578125 56.027889 6267.798828 58.06601 22587.349609 59.0317 40029.039062 65.407181 7900.383789 68.832748 7333.685547 69.070503 68965.820312 92.550507 21945.75 96.270973 8014.486328 97.09536 11143.649414 97.101562 165749.171875 122.027344 29008.3125 138.021973 23455.337891 140.037384 2721892.25 140.143127 156928.859375 152.037369 1713853.25 154.158768 39073.429688 236.081528 103340.390625 236.131073 17873592.0 236.169678 84194.234375 236.181168 113818.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016349323 PEPMASS=253.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 9) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H21NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h4-5H,3,6-10H2,1-2H3,(H,12,13,14)/b5-4- INCHIAUX=HXEUHBNYKSSBOU-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349323 SCANS=6296 51.665871 3184.362061 55.05275 5908.996582 55.05508 132215.09375 57.453899 3377.833984 58.06588 33507.136719 59.03178 27526.201172 69.07058 45439.835938 70.066116 4929.422852 71.07402 4161.476074 73.4086 4036.958008 80.194443 3460.467773 84.08168 5351.303223 92.55249 23634.308594 96.995773 4174.106934 97.101624 115321.539062 105.063873 6748.799805 105.070213 71489.734375 122.026917 29684.701172 122.096588 5255.507812 138.021729 15077.633789 140.037445 2283278.75 140.05986 16960.791016 140.066132 7139.546387 140.143112 116389.351562 149.108383 5174.439453 152.03743 1404860.875 154.158508 32013.300781 159.001724 3648.948975 166.053101 6232.020508 172.529922 5720.369141 203.932175 4839.756348 234.391403 9146.722656 236.038406 11605.227539 236.081345 79401.960938 236.091614 56811.53125 236.13121 13263587.0 236.169479 76465.671875 236.181183 89597.4375 236.194962 33577.546875 236.209122 18471.691406 236.237946 7479.144043 237.890213 10272.414062 253.141968 6132.221191 253.169373 369222.65625 253.188797 14131.615234 END IONS BEGIN IONS TITLE=CCMSLIB00016349324 PEPMASS=258.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C13H23NO4/c1-4-5-6-7-8-9-14-12(13(16)17)10(2)18-11(3)15/h5-6,10,12,14H,4,7-9H2,1-3H3,(H,16,17)/b6-5-/t10-,12+/m1/s1 INCHIAUX=NNSXYSBZZLISSU-TTXFHXEYSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349324 SCANS=6297 53.4911 11291.698242 55.052589 21838.433594 55.05508 354478.96875 56.050251 48912.828125 69.070641 147224.21875 70.065918 160395.109375 72.08136 20608.662109 79.681442 14154.374023 83.086029 14676.540039 85.029091 22348.689453 86.060547 27400.449219 88.039909 18000.332031 88.076233 244813.625 92.54921 33564.964844 92.555061 29854.609375 93.069847 18821.587891 95.0811 19740.570312 95.085999 222758.125 96.081192 44656.132812 97.101547 473709.15625 98.060402 216854.0 101.059929 24454.894531 102.05529 269306.53125 107.085739 19279.4375 110.096672 684192.5625 110.102226 11887.245117 111.104507 34238.320312 112.112457 123774.078125 114.047836 16835.470703 114.054977 86764.132812 116.062576 33873.535156 116.070793 749837.375 120.065826 33974.652344 124.112083 170716.4375 126.1278 76802.046875 127.131653 22650.267578 130.086121 74336.0 132.065567 47113.082031 135.117279 17873.654297 138.127518 17902.207031 140.100998 17046.478516 144.080444 20827.791016 144.64566 14646.429688 145.049683 195694.625 145.083984 49386.753906 152.143219 995702.5 154.158508 186704.15625 156.101715 196925.890625 170.11795 20752.404297 170.153702 417601.875 172.132919 34433.9375 180.137985 154764.359375 198.111023 55463.746094 198.148621 7306085.0 212.164261 433690.8125 216.159073 903987.375 236.132156 28938.865234 240.158585 92240.078125 258.113647 247912.859375 258.169586 2998451.5 258.198639 36285.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016349325 PEPMASS=258.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C13H23NO4/c1-4-5-6-7-8-9-14-12(13(16)17)10(2)18-11(3)15/h5-6,10,12,14H,4,7-9H2,1-3H3,(H,16,17)/b6-5-/t10-,12+/m1/s1 INCHIAUX=NNSXYSBZZLISSU-TTXFHXEYSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349325 SCANS=6298 51.48259 28360.697266 55.05249 70536.320312 55.05508 919590.1875 55.057739 46569.214844 56.05032 169790.65625 56.22271 36275.683594 58.065788 72396.757812 59.909191 31772.683594 61.968651 32892.890625 62.924751 30773.962891 65.186348 29383.142578 65.4478 31943.039062 67.054993 251967.203125 68.050217 46217.464844 68.058228 75652.15625 69.070618 359129.40625 70.065842 1106441.875 71.069153 145936.203125 72.081444 47684.917969 74.060547 35241.460938 81.070473 96361.460938 84.081261 143220.25 85.028839 40366.25 85.085007 41988.375 86.060669 57559.917969 88.040024 57172.449219 88.076271 638682.0 92.552368 106249.453125 93.070084 46312.0625 95.08596 1671504.875 95.092148 49065.9375 96.08123 107700.328125 96.089287 685585.25 96.095428 40607.382812 97.101639 1380359.5 98.034576 36439.082031 98.060478 539964.6875 101.060143 75461.179688 102.05526 830144.1875 109.101357 283819.34375 110.088814 34382.425781 110.096733 1873524.625 110.104401 151564.6875 111.104553 119364.820312 112.112541 433302.6875 114.055092 168916.109375 114.127892 128119.976562 115.131233 54420.261719 116.070793 2341568.25 117.069893 44690.671875 118.065712 195018.484375 118.072746 91849.515625 119.060997 37287.695312 119.069069 184448.4375 120.035469 38501.414062 120.065239 55701.335938 123.104729 57029.109375 124.112213 553158.25 126.127769 9525838.0 127.131203 8150753.0 130.086273 257068.890625 132.065475 167415.640625 132.080688 1306586.375 133.084259 1210875.625 140.142868 42969.460938 143.073044 67234.921875 144.080658 18974060.0 144.104019 127906.289062 145.051041 660180.75 145.084137 26009064.0 145.092758 390002.5625 145.102524 159843.890625 145.107895 187472.734375 145.128555 50394.742188 152.143188 2810972.0 154.159012 359353.4375 156.101913 788397.375 162.127029 49122.125 170.115875 58637.988281 170.153748 1141619.125 172.132584 101961.132812 180.138077 489787.0625 198.110931 127088.304688 198.148651 20814328.0 198.177628 116697.78125 198.186646 152598.671875 212.164185 1234857.625 216.159195 2335169.25 216.175018 32199.052734 240.159317 268488.0 258.169403 7744522.5 258.203583 8371418.0 258.226898 153734.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016349326 PEPMASS=316.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H25NO6/c1-2-3-4-5-6-10-16-12(15(20)21)9-11-22-14(19)8-7-13(17)18/h3-4,12,16H,2,5-11H2,1H3,(H,17,18)(H,20,21)/b4-3-/t12-/m0/s1 INCHIAUX=KQKCYVZKEPIRIN-MVZIDQBPSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349326 SCANS=6299 55.0186 3827.828125 55.052559 5301.793457 55.055092 61965.804688 55.057041 1453.30127 56.05035 6799.597168 57.070599 2712.527344 66.492348 2394.074463 67.055023 5370.926758 69.070618 22674.666016 70.062431 4922.357422 70.065857 57982.316406 72.213867 3268.121094 73.029053 4457.525879 74.024017 4441.933105 74.06076 32503.703125 79.042427 4164.366699 79.071159 3425.350342 84.044708 6904.560547 84.081322 58472.269531 85.028954 3423.714844 86.060661 14256.054688 88.039818 44080.183594 88.07637 18254.105469 92.548592 6921.24707 92.554657 4488.15332 93.070213 4367.733398 95.085983 32119.007812 96.081131 4377.917969 97.101608 107309.015625 101.023666 80410.5 102.05529 150774.6875 103.039169 11269.615234 105.06295 4085.768066 105.070168 117093.226562 105.075737 1848.735718 106.073486 121861.90625 107.076851 36896.515625 109.101379 6736.405762 110.096497 9572.716797 112.112122 7807.501465 114.055183 270027.46875 114.061668 2380.87915 114.128151 7667.305176 116.071274 3893.587891 119.034271 4249.413086 120.065567 17659.466797 123.104584 3068.959229 124.112106 20031.583984 126.127747 208939.765625 128.070511 24760.136719 132.065552 23500.902344 138.309937 2677.62085 140.142761 8106.987305 141.146576 4231.921875 148.112091 5095.581543 149.115906 4391.801758 152.143234 919133.25 154.159241 3196.104248 157.049637 3785.811279 170.117401 60175.8125 170.153702 348922.8125 170.169083 6148.108398 175.095184 2789.508057 191.912903 3475.108643 198.110977 8857.822266 198.148651 1425606.625 198.177582 5524.057129 198.186951 12786.870117 203.054855 25171.900391 216.159164 608365.875 218.18956 12513.004883 219.193558 9640.051758 220.08194 5045.73291 220.196381 7167.785645 232.080994 12017.494141 240.121429 5367.821777 241.128555 20882.496094 270.17038 10263.265625 298.164612 8759.936523 316.174957 2072164.0 316.205109 31558.318359 316.290497 1452585.625 316.366486 9896.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016349327 PEPMASS=218.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccccc1 INCHI=InChI=1S/C15H23N/c1-2-3-4-5-9-13-16-14-12-15-10-7-6-8-11-15/h3-4,6-8,10-11,16H,2,5,9,12-14H2,1H3/b4-3- INCHIAUX=VJMFIZRORVQSNE-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349327 SCANS=6300 50.734249 57737.0625 53.076191 56081.476562 54.546902 171473.15625 55.055019 344079.90625 57.51907 59402.382812 58.731899 60942.496094 68.976059 62706.355469 69.070633 144368.484375 70.78701 65168.289062 77.039162 80478.703125 79.054939 224449.40625 79.77047 66966.445312 81.869232 61032.117188 84.081223 95377.835938 88.313889 73043.914062 92.553787 224009.9375 93.049667 64489.496094 95.048897 79432.914062 95.085693 91217.671875 97.101463 436560.65625 99.296989 76297.914062 103.054863 229795.578125 105.05159 103775.921875 105.055634 226114.390625 105.070213 37081760.0 105.081741 153548.140625 105.084839 231155.40625 105.611107 68872.773438 114.128227 146150.53125 114.183708 70867.492188 117.980827 72819.4375 122.096619 351369.125 126.127853 1585954.0 134.096329 2103526.25 136.279709 85163.828125 190.683411 66695.078125 200.077209 65792.1875 218.146255 541692.125 218.155167 520254.09375 218.190094 72527608.0 218.225174 322731.59375 218.234161 484859.5625 218.246765 207280.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016349328 PEPMASS=218.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccccc1 INCHI=InChI=1S/C15H23N/c1-2-3-4-5-9-13-16-14-12-15-10-7-6-8-11-15/h3-4,6-8,10-11,16H,2,5,9,12-14H2,1H3/b4-3- INCHIAUX=VJMFIZRORVQSNE-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349328 SCANS=6301 54.54668 219636.546875 55.055161 468622.75 67.439377 113261.765625 69.070869 128320.273438 69.612488 87753.195312 79.054878 281906.0 84.081299 173501.15625 92.550003 331078.9375 92.555107 102930.914062 95.086273 138185.546875 97.101631 376134.21875 103.054649 410084.78125 104.717163 93946.585938 105.055634 345169.65625 105.070198 56679080.0 105.081337 342575.40625 105.084877 407679.59375 105.093407 116156.421875 105.829857 94194.710938 110.133377 101370.28125 114.128014 202417.65625 122.096497 365397.0 125.416313 107408.75 126.127747 2392505.25 131.08548 113057.070312 134.096283 3129593.5 145.084671 130142.65625 218.145798 599573.25 218.154831 470814.5 218.190079 100113744.0 218.223907 648979.8125 218.233948 698597.1875 218.246506 312752.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349329 PEPMASS=273.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C17H24N2O/c1-2-3-4-5-6-10-18-11-9-14-13-19-17-8-7-15(20)12-16(14)17/h3-4,7-8,12-13,18-20H,2,5-6,9-11H2,1H3/b4-3- INCHIAUX=XPTVCWWCNIHAJI-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349329 SCANS=6302 55.055099 132950.390625 58.775139 127733.4375 67.054916 911320.3125 70.065887 2287069.0 71.60807 121711.65625 80.630081 135955.921875 81.142273 153647.578125 84.0812 471687.84375 85.562248 138660.703125 92.552589 902204.8125 95.086021 4972403.0 98.097122 167164.375 98.509567 129310.742188 109.101624 825786.5625 114.128014 282219.34375 115.054367 843343.9375 117.057922 283362.65625 126.127792 48529716.0 132.080734 1987256.0 133.064545 160416.0625 134.059891 2758571.0 140.142838 261152.53125 140.186081 148265.59375 142.064789 241524.875 143.072952 204764.6875 145.380661 143622.640625 148.075531 16688858.0 159.068069 334596.9375 160.016937 298852.6875 160.048065 1188731.75 160.053925 1446915.75 160.075546 228360480.0 160.103622 1568654.625 160.126846 311482.96875 259.209442 183890.21875 273.195709 37953132.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349330 PEPMASS=222.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCS(=O)(=O)O INCHI=InChI=1S/C9H19NO3S/c1-2-3-4-5-6-7-10-8-9-14(11,12)13/h3-4,10H,2,5-9H2,1H3,(H,11,12,13)/b4-3- INCHIAUX=AQPWSKYCMRMHOR-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349330 SCANS=6303 51.188431 51690.835938 51.57621 48656.03125 52.684212 47725.949219 55.055099 3425681.0 55.057381 50760.492188 56.05043 127313.09375 61.447121 53333.824219 67.054764 56231.679688 69.070633 1075366.5 85.394577 71984.664062 92.551353 81207.820312 97.101608 2568228.0 97.106857 42930.390625 104.107246 58813.292969 108.011627 1329023.75 120.011528 1209145.5 122.437492 63835.789062 126.022003 13351744.0 126.127663 558766.6875 134.352142 55597.726562 138.02182 16239232.0 140.143494 437451.6875 140.224976 56438.761719 180.068039 55647.78125 190.538666 58850.886719 215.143677 57966.359375 222.07048 295546.1875 222.07933 209331.703125 222.11554 38658320.0 222.151749 227919.453125 222.160309 284324.46875 222.174789 104213.453125 222.195892 802636.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016349331 PEPMASS=257.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H24N2/c1-2-3-4-5-8-12-18-13-11-15-14-19-17-10-7-6-9-16(15)17/h3-4,6-7,9-10,14,18-19H,2,5,8,11-13H2,1H3/b4-3- INCHIAUX=MBHKDERRJKEMNG-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349331 SCANS=6304 53.51947 115523.484375 55.055141 153159.40625 67.055 1437025.875 68.450523 123321.640625 70.065849 5310908.5 81.070473 148364.265625 84.081284 1002667.625 88.435867 136299.515625 89.039368 264759.59375 92.548309 333255.65625 92.554077 333651.59375 95.085953 9014296.0 95.092163 337195.3125 97.101418 194509.921875 98.097076 150924.015625 109.101479 1877342.25 114.127792 454955.125 115.054199 184532.765625 117.069969 601548.1875 118.065277 2348105.25 126.127769 94225744.0 126.147339 639113.1875 129.687439 142246.171875 132.07045 375602.875 132.080704 13780609.0 140.143219 434176.125 143.072952 616711.5625 144.043671 405296.15625 144.050247 565506.4375 144.057068 1715846.75 144.062439 1494151.625 144.080658 243795296.0 144.099609 1183478.875 144.104294 1598967.625 144.110794 537510.0 144.124817 309270.125 257.200775 45602444.0 279.965546 185368.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016349332 PEPMASS=257.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H24N2/c1-2-3-4-5-8-12-18-13-11-15-14-19-17-10-7-6-9-16(15)17/h3-4,6-7,9-10,14,18-19H,2,5,8,11-13H2,1H3/b4-3- INCHIAUX=MBHKDERRJKEMNG-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349332 SCANS=6305 51.024021 9713.887695 54.03495 9702.644531 55.055279 29344.453125 55.75639 7050.022949 56.050289 10555.706055 58.065739 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DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C15H23NO/c1-2-3-4-5-6-12-16-13-11-14-7-9-15(17)10-8-14/h3-4,7-10,16-17H,2,5-6,11-13H2,1H3/b4-3- INCHIAUX=YTEMBISCJGOPBU-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349333 SCANS=6306 50.896271 38919.796875 55.055222 163232.09375 56.19521 43932.429688 58.545631 94378.6875 62.787449 45969.15625 64.15255 48669.226562 69.070663 67126.179688 69.193626 57506.570312 73.780998 49181.363281 77.039551 153550.453125 79.179787 51246.90625 91.054573 463093.15625 92.549881 211299.015625 93.070396 1513147.5 93.075142 34534.085938 95.049583 209082.75 95.085762 101060.804688 97.101646 537714.3125 103.05439 689566.0 105.0448 84733.984375 105.070312 290878.96875 106.048569 91421.46875 114.12796 7338559.0 121.031113 103289.609375 121.046654 507531.46875 121.050758 402019.3125 121.064919 83341432.0 121.083267 496598.09375 121.103661 104620.226562 122.971764 57709.152344 126.127586 136429.4375 134.09642 111619.757812 140.898621 55228.859375 150.090775 159231.703125 155.401566 53500.164062 188.12619 254875.765625 216.174957 302668.0 234.134689 561776.125 234.145905 259637.078125 234.184937 46480988.0 234.210419 67159.320312 234.223389 464589.875 234.234711 201856.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016349334 PEPMASS=234.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C15H23NO/c1-2-3-4-5-6-12-16-13-11-14-7-9-15(17)10-8-14/h3-4,7-10,16-17H,2,5-6,11-13H2,1H3/b4-3- INCHIAUX=YTEMBISCJGOPBU-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch2_P2_C12.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349334 SCANS=6307 50.016338 6211.104492 51.023869 8508.629883 55.018589 6597.179688 55.05508 33603.113281 58.091621 6176.187012 58.54549 17083.574219 65.039413 6299.008301 66.050743 5198.414551 69.070732 12871.40625 71.049843 5860.393555 77.03968 31254.451172 91.054588 87956.523438 92.550827 23716.283203 93.064339 9539.191406 93.070351 268373.0 95.049538 44139.578125 95.08606 71386.78125 97.101753 92623.09375 103.054527 137438.890625 105.045403 7501.553711 105.065109 6803.898926 105.070236 192415.09375 112.882736 7502.897461 113.09639 8464.458008 114.127991 1335069.125 114.898163 6603.36084 120.080513 11626.061523 121.03112 14139.802734 121.046547 89510.0 121.064941 15094423.0 121.083298 95457.265625 121.088463 35109.03125 121.103394 9953.991211 126.127602 20961.335938 134.096375 135577.859375 140.142868 8330.50293 150.091446 29117.505859 174.127747 21091.251953 192.137985 8739.641602 199.314484 7350.20752 216.153809 12524.625 216.174484 291211.125 234.135513 51372.113281 234.184998 8661618.0 234.223175 63037.5 234.234436 52907.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016349335 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)C(=O)O INCHI=InChI=1S/C10H19NO2/c1-3-4-5-6-7-8-11-9(2)10(12)13/h4-5,9,11H,3,6-8H2,1-2H3,(H,12,13)/b5-4- INCHIAUX=SSIAMAMRMBKTJS-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349335 SCANS=6308 55.053101 147076.8125 55.05508 4855100.5 55.057831 154994.4375 56.050339 668088.1875 58.06303 161473.796875 58.065971 4561294.5 58.068378 65643.539062 58.39249 73935.335938 64.936546 73780.109375 67.054764 134129.375 69.070633 1868982.125 70.065804 380395.78125 74.06076 1669132.875 81.070518 160245.703125 84.081284 93648.453125 90.055443 2120858.75 92.547913 87122.304688 92.55291 316314.125 95.085907 1261928.5 97.101578 5557215.0 98.096786 1614222.375 102.055298 7929431.0 102.062218 203515.5 123.116676 131456.359375 123.600166 91341.734375 140.120392 420899.5625 140.143188 57061548.0 140.165436 386784.96875 140.172211 153970.734375 158.154297 110002.617188 186.113434 384981.03125 186.148621 51429280.0 186.18251 339527.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349336 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)C(=O)O INCHI=InChI=1S/C10H19NO2/c1-3-4-5-6-7-8-11-9(2)10(12)13/h4-5,9,11H,3,6-8H2,1-2H3,(H,12,13)/b5-4- INCHIAUX=SSIAMAMRMBKTJS-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349336 SCANS=6309 54.901329 298434.96875 55.055092 12562993.0 56.050289 1658561.0 56.052792 300035.53125 58.065971 11043353.0 69.07061 4427487.0 70.066002 569548.75 72.267288 307316.9375 74.060707 4455394.5 81.070557 640507.125 83.105186 380938.5 90.055489 4720254.0 92.546654 320199.28125 92.551987 1604676.625 95.086166 3484640.5 97.095459 751303.0 97.101624 12403486.0 98.096893 4216381.5 102.055321 18134292.0 104.463654 328215.59375 123.116783 421477.1875 136.131607 319071.34375 140.143234 125070136.0 140.164719 618267.0 186.148651 112090360.0 186.182816 597239.625 193.936157 350173.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349337 PEPMASS=271.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H26N4O2/c1-2-3-4-5-6-9-16-11(12(18)19)8-7-10-17-13(14)15/h3-4,11,16H,2,5-10H2,1H3,(H,18,19)(H4,14,15,17)/b4-3- INCHIAUX=HYMKPSSVOHHWSC-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349337 SCANS=6310 55.05518 1297188.375 58.485199 216138.625 60.053501 293675.46875 60.056469 8901134.0 69.070671 309587.90625 70.06208 550040.5625 70.065842 10853170.0 72.077812 337808.34375 72.081482 3917062.75 84.081383 5959097.0 85.012306 234144.734375 86.85405 261528.71875 88.076721 248810.828125 92.547829 540145.75 92.554108 1291559.875 97.076561 2493815.5 97.101418 1069739.25 97.421066 251140.453125 98.06044 1331384.875 100.075752 739654.5 100.805206 289257.625 112.087212 13721777.0 112.094162 249452.296875 113.07132 1937052.875 114.102814 24470084.0 114.109299 287210.0625 114.128014 1555595.875 116.070763 7298429.5 128.070618 6366305.5 130.097473 18660348.0 130.105423 250674.65625 139.472382 271725.59375 140.081573 416331.3125 141.065918 411994.625 158.092255 25129900.0 166.15889 30091474.0 168.174469 49404852.0 194.15358 755769.9375 208.180603 420075.625 210.197418 403477.75 211.180054 3630536.5 212.16423 95615712.0 225.206757 3384028.25 227.222656 1849135.5 237.158722 478774.84375 253.201752 5805568.5 254.18573 3651802.5 271.212402 118687088.0 271.27359 1031917.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349338 PEPMASS=271.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H26N4O2/c1-2-3-4-5-6-9-16-13(15)17-10-7-8-11(14)12(18)19/h3-4,11H,2,5-10,14H2,1H3,(H,18,19)(H3,15,16,17)/b4-3- INCHIAUX=VJERLVCLIYVFBN-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349338 SCANS=6311 55.05518 1297188.375 58.485199 216138.625 60.053501 293675.46875 60.056469 8901134.0 69.070671 309587.90625 70.06208 550040.5625 70.065842 10853170.0 72.077812 337808.34375 72.081482 3917062.75 84.081383 5959097.0 85.012306 234144.734375 86.85405 261528.71875 88.076721 248810.828125 92.547829 540145.75 92.554108 1291559.875 97.076561 2493815.5 97.101418 1069739.25 97.421066 251140.453125 98.06044 1331384.875 100.075752 739654.5 100.805206 289257.625 112.087212 13721777.0 112.094162 249452.296875 113.07132 1937052.875 114.102814 24470084.0 114.109299 287210.0625 114.128014 1555595.875 116.070763 7298429.5 128.070618 6366305.5 130.097473 18660348.0 130.105423 250674.65625 139.472382 271725.59375 140.081573 416331.3125 141.065918 411994.625 158.092255 25129900.0 166.15889 30091474.0 168.174469 49404852.0 194.15358 755769.9375 208.180603 420075.625 210.197418 403477.75 211.180054 3630536.5 212.16423 95615712.0 225.206757 3384028.25 227.222656 1849135.5 237.158722 478774.84375 253.201752 5805568.5 254.18573 3651802.5 271.212402 118687088.0 271.27359 1031917.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349339 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO4/c1-2-3-4-5-6-7-12-9(11(15)16)8-10(13)14/h3-4,9,12H,2,5-8H2,1H3,(H,13,14)(H,15,16)/b4-3- INCHIAUX=LJFMWVVCENXEQQ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349339 SCANS=6312 53.370838 237573.5 55.055092 9275641.0 55.057301 212877.375 55.05777 367545.5 57.533829 366161.03125 60.045139 1177988.75 67.05497 607657.1875 67.315887 249988.515625 69.06778 279313.75 69.070663 3179455.0 70.065941 893215.5625 74.02446 746921.1875 78.685043 273904.84375 79.138657 298568.21875 79.480667 278101.96875 81.512428 261844.484375 84.044899 3225076.5 84.081223 355156.34375 86.024193 1179881.375 88.039833 27305186.0 88.044312 445922.71875 92.549393 649616.5625 92.55526 456303.46875 95.085968 18256502.0 95.092323 478687.34375 96.081306 749858.5625 97.101601 12692406.0 98.097076 294143.21875 100.03981 3264947.75 102.055267 18308456.0 102.060387 370002.65625 102.062233 524029.1875 114.055222 877448.375 116.034363 3357519.75 118.049919 1006330.1875 124.112167 33008190.0 124.119469 546126.125 124.121658 696947.6875 125.115723 388582.625 126.127487 1445514.375 128.03418 10280680.0 128.070587 17261068.0 128.080429 450604.1875 134.044739 7836313.0 142.086197 3381079.0 142.12265 2146841.75 146.044662 11931249.0 146.055649 232299.9375 152.106903 1059741.375 166.122314 2494139.5 168.361435 273370.125 170.11734 123717656.0 171.120682 817758.375 184.133026 49311492.0 212.127762 1855725.75 213.913559 297060.625 224.825317 331238.375 230.138336 153730880.0 230.18544 1125513.5 230.19931 509471.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349340 PEPMASS=244.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO4/c1-2-3-4-5-6-9-13-10(12(16)17)7-8-11(14)15/h3-4,10,13H,2,5-9H2,1H3,(H,14,15)(H,16,17)/b4-3- INCHIAUX=IQLDWZRSCNLDHH-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349340 SCANS=6313 50.68457 4431.913574 51.1077 4710.507812 53.039509 10632.276367 55.05513 323438.78125 55.057339 8984.920898 56.050739 7735.648438 56.058529 31954.662109 56.060749 6297.384277 61.037552 14550.111328 61.042488 7378.415527 61.730579 5411.567871 67.054871 8178.685547 68.050171 61206.660156 69.053688 11960.796875 69.070641 117368.015625 70.065842 44284.597656 70.073837 10838.032227 71.069313 5224.54248 84.044991 712098.625 85.029007 184355.203125 85.04274 9243.456055 85.048309 109459.703125 86.032333 13786.694336 86.060677 44011.804688 87.044662 25106.447266 87.04924 5516.366211 87.064072 8365.40918 92.550827 48767.308594 95.085983 148371.953125 95.36129 5409.445312 96.044823 44463.640625 96.089394 21771.636719 97.048302 9100.421875 97.101662 334397.53125 98.060493 847319.4375 98.104897 59313.265625 99.057907 14815.308594 99.063782 251044.703125 102.055389 176550.15625 102.06221 5785.195801 103.039299 10677.473633 103.058647 32180.314453 112.039833 9345.31543 114.055229 1633681.375 114.127953 209559.21875 114.134628 4127.175781 115.05867 389654.84375 115.070473 7650.422363 115.086746 13909.576172 115.131302 72332.46875 116.070862 715689.1875 116.088676 11645.398438 121.100769 6553.696289 124.075783 15099.505859 130.029892 15294.693359 130.049927 2153633.75 131.034027 95089.078125 131.053467 1081200.25 132.06546 16600.560547 138.090897 11685.484375 139.094833 6203.900391 142.026978 15852.858398 142.049866 2259258.75 143.053375 1049520.5 148.060318 128326.171875 152.1064 7435.794434 152.143265 68205.289062 153.146759 46357.671875 156.10199 112383.148438 160.060318 283743.0625 161.063507 10549.553711 163.111282 6036.660645 170.117416 8814.631836 171.084564 8568.071289 180.138214 192815.328125 180.154373 8432.077148 181.141647 274819.25 181.176498 8376.387695 184.132568 6524.250488 185.100983 5325.55957 185.136688 8172.798828 197.164688 77043.125 198.11113 27605.955078 198.149216 3690904.75 198.167908 823481.0 198.187332 25999.285156 199.151794 14055.400391 216.159943 7625.708984 226.127945 3987.273438 226.143524 125347.390625 226.179382 25046.841797 227.146942 1026217.9375 227.183517 21732.824219 244.102127 54316.988281 244.113434 27581.300781 244.134613 69368.515625 244.15416 6447299.0 244.174164 1638815.375 244.207245 32800.296875 244.212616 7793.654297 244.223633 26490.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349341 PEPMASS=243.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-2-3-4-5-6-9-14-10(12(16)17)7-8-11(13)15/h3-4,10,14H,2,5-9H2,1H3,(H2,13,15)(H,16,17)/b4-3- INCHIAUX=POVRISWFXYRXNS-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349341 SCANS=6314 55.055092 395771.78125 55.057541 41455.617188 60.791519 33368.867188 68.050133 155608.953125 69.070541 106064.414062 69.430511 20405.236328 70.065948 54246.921875 71.201233 20797.667969 74.008461 25775.380859 75.259567 24637.574219 84.044968 2013109.25 84.050179 58996.816406 85.028954 210921.25 85.052834 26389.863281 86.060753 138567.90625 88.184952 20670.736328 92.549767 43513.339844 95.086166 161024.109375 96.044693 157451.8125 97.101601 513699.0625 98.060463 2893912.5 99.035683 21568.220703 102.055397 397462.09375 112.039207 53304.207031 114.055199 5328685.5 114.127983 671905.8125 115.086639 120580.054688 120.073357 23600.771484 130.012177 30784.900391 130.029999 86342.492188 130.049896 14195807.0 130.065659 123020.65625 130.070389 84560.492188 138.091766 26935.333984 142.027054 84854.28125 142.04982 12050839.0 142.073242 96868.460938 142.086258 31023.470703 144.740845 25097.59375 152.143082 341687.71875 156.065063 35185.632812 160.059784 124798.046875 170.080826 78997.34375 180.121933 49160.820312 180.138077 1914283.25 180.154617 50514.042969 184.13298 31110.628906 188.989914 26757.296875 192.122787 25662.210938 197.164673 5528437.0 198.148285 121604.914062 217.768921 27437.230469 226.143494 6612195.0 243.118118 104303.101562 243.129959 74168.515625 243.170029 16845940.0 243.221039 105964.359375 243.235474 36573.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016349342 PEPMASS=243.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-2-3-4-5-6-9-14-10(12(16)17)7-8-11(13)15/h3-4,10,14H,2,5-9H2,1H3,(H2,13,15)(H,16,17)/b4-3- INCHIAUX=POVRISWFXYRXNS-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349342 SCANS=6315 53.95121 5403.84375 55.05508 116647.664062 55.05751 10055.712891 60.79155 14494.018555 68.050049 33362.167969 69.070618 45081.871094 70.065987 16782.265625 71.862953 6136.249023 84.039772 9036.212891 84.044983 462716.5 84.050247 7918.481934 84.08136 1015721.0 85.028938 59176.113281 86.060463 26950.658203 86.097061 24461.912109 90.207527 6621.193848 92.550583 26379.837891 95.049728 11393.09375 95.086151 54718.648438 96.044853 19955.972656 97.101593 172568.390625 98.060463 684730.875 98.096779 94316.921875 102.055313 98049.007812 102.09156 9195.84668 109.289177 7044.285645 112.039543 10804.232422 112.076057 52671.191406 112.112411 8831.137695 112.821854 6994.545898 113.059837 7694.943359 114.055183 1263350.125 114.091248 15591.297852 114.127983 279548.5625 115.087059 34079.242188 130.029999 25016.472656 130.049881 3493325.5 130.07692 7195.436035 130.086288 458457.4375 142.02713 22792.169922 142.049789 2923344.0 142.085983 108038.382812 152.143234 83965.59375 156.064545 7598.522949 158.221313 6587.080078 160.060074 45902.660156 170.081482 10300.144531 180.121597 10692.582031 180.138321 478598.9375 180.174362 951164.875 182.189728 8727.576172 184.13295 15586.504883 197.150314 17471.486328 197.164658 1298419.0 197.200851 42917.402344 198.148758 27065.914062 198.184967 37625.109375 207.184662 16228.298828 213.450195 6775.957031 218.790085 8248.685547 225.195709 181727.234375 226.097519 9011.757812 226.144028 1618100.25 226.179459 1992013.75 232.949951 7738.06543 243.118149 30127.058594 243.150879 67869.789062 243.170227 4036933.75 243.20665 1113483.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349343 PEPMASS=265.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-2-3-4-5-6-9-14-10(12(16)17)7-8-11(13)15/h3-4,10,14H,2,5-9H2,1H3,(H2,13,15)(H,16,17)/b4-3- INCHIAUX=POVRISWFXYRXNS-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349343 SCANS=6316 55.054981 5559.412109 56.428261 1545.801147 69.070534 2854.572998 76.576012 1793.093628 78.553139 2197.19458 84.08123 10318.199219 86.408073 1895.615356 92.550407 2279.608154 97.101517 2858.757812 104.537598 1979.586426 112.111809 2752.928223 124.03701 24661.480469 124.11187 2339.968018 126.128029 14977.15332 140.143127 23475.945312 152.031494 10494.37793 154.158768 39028.535156 161.165741 2362.185791 166.157822 3104.520752 168.163025 2050.319824 168.174393 91777.132812 186.148682 60898.132812 199.151855 2899.026367 203.151718 5093.202637 207.16748 4925.322266 209.213623 19296.214844 210.221558 8063.703125 216.166229 5634.530762 217.169785 53540.597656 220.129608 10292.458008 221.162994 3114.758301 222.221252 8646.235352 225.50499 2368.818848 235.179703 25541.158203 246.984726 2231.267334 247.141312 306164.21875 248.125473 65537.59375 250.252228 28454.224609 263.175018 32815.144531 265.151886 159705.421875 265.190918 54975.636719 265.773743 60768.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016349344 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCC(=O)O INCHI=InChI=1S/C9H17NO2/c1-2-3-4-5-6-7-10-8-9(11)12/h3-4,10H,2,5-8H2,1H3,(H,11,12)/b4-3- INCHIAUX=SLSCMWFZNMMOTG-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349344 SCANS=6317 52.276402 12501.888672 53.039291 40002.082031 55.055099 1935507.75 55.913872 16392.382812 60.04232 25809.369141 60.045219 386526.90625 67.055023 50082.0 69.070618 682476.25 69.074547 19850.185547 70.065857 192173.8125 76.035683 19524.5 76.039993 586465.4375 76.043427 13655.486328 84.076233 30850.066406 84.081337 622623.875 84.085289 13626.608398 88.039833 2958852.0 95.085968 484127.90625 95.092262 19556.539062 97.101578 2279752.75 98.096817 29720.902344 102.87545 16220.320312 109.101387 66195.773438 120.006287 17251.011719 126.127747 5211178.0 130.085785 30762.757812 132.827347 16816.755859 172.101898 79417.828125 172.13295 9990791.0 172.163895 70760.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016349345 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCC(=O)O INCHI=InChI=1S/C9H17NO2/c1-2-3-4-5-6-7-10-8-9(11)12/h3-4,10H,2,5-8H2,1H3,(H,11,12)/b4-3- INCHIAUX=SLSCMWFZNMMOTG-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349345 SCANS=6318 52.762669 45399.21875 53.039371 147394.078125 55.04948 62975.214844 55.055111 9586025.0 57.07061 56431.167969 60.045219 1755387.75 60.786282 60134.261719 67.055069 389536.1875 69.066788 124237.71875 69.070633 3680898.25 69.074493 128094.890625 70.065933 728072.625 70.948486 54330.890625 76.035606 157595.140625 76.039993 2768500.0 84.076286 111737.453125 84.081413 3040643.0 88.039848 13167842.0 92.55072 562653.5625 95.085983 1959587.875 97.101608 9952762.0 98.096657 218867.375 99.069511 62016.289062 109.101547 355555.71875 126.127777 22620128.0 172.10228 314470.25 172.108078 168026.34375 172.132996 40061024.0 172.172668 112016.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016349346 PEPMASS=271.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H26N2O3/c1-4-5-6-7-8-9-15-10-12(17)16-13(11(2)3)14(18)19/h5-6,11,13,15H,4,7-10H2,1-3H3,(H,16,17)(H,18,19)/b6-5-/t13-/m0/s1 INCHIAUX=MOPCUYGPOVACBA-SZZPACECSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349346 SCANS=6319 52.36742 1970.849121 55.055222 7481.122559 59.400211 1987.680176 60.367619 2035.793335 67.054993 17636.404297 68.616318 1974.591064 70.062157 1966.037109 70.065887 53148.316406 72.081444 7687.884766 84.081383 51310.675781 88.701942 2441.267822 92.550537 19195.632812 95.07975 2159.645508 95.085999 108645.421875 95.090561 2335.841797 95.092194 4640.168457 97.089073 2934.230957 97.101608 4398.22168 98.096786 3056.008301 109.101379 20792.664062 112.075668 2702.572266 112.112389 17751.427734 114.127953 5125.353516 118.086449 22179.5625 124.112267 6175.228516 126.108513 8112.842773 126.127777 1232397.5 129.102142 4398.932129 130.065231 5414.741699 140.106842 28703.001953 140.143295 2807.848877 141.1017 2483.629883 144.08078 6173.085938 158.060257 7284.807617 166.158691 5024.658691 171.091217 2610.1521 172.131561 3056.062744 175.108704 2965.071533 181.577255 3083.169434 187.107773 3031.863525 189.102356 3173.002197 212.164398 34097.707031 225.195679 33683.445312 225.215866 2802.343018 253.169037 19652.240234 271.181 42942.605469 271.201782 863390.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349347 PEPMASS=252.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-15-12(13(17)18)8-11-9-14-10-16-11/h3-4,9-10,12,15H,2,5-8H2,1H3,(H,14,16)(H,17,18)/b4-3- INCHIAUX=WXISLTLRGIMLPQ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349347 SCANS=6320 51.066132 26850.666016 51.54052 136687.953125 55.05291 72306.929688 55.055641 175979.125 59.225658 35032.921875 61.673321 40543.882812 63.04166 104750.507812 67.054901 50870.085938 68.050293 74839.609375 69.070763 54544.214844 70.065811 139576.21875 79.409073 35116.902344 81.045319 211931.765625 82.053802 233878.515625 83.060982 7269173.0 84.081383 359421.625 92.549637 46817.234375 92.554779 64624.96875 95.060837 3643473.0 95.085907 535554.625 97.046257 39216.875 97.101227 81219.78125 107.060783 118542.632812 109.063568 214089.421875 109.075653 42808.621094 110.071533 828884.0 110.097717 46454.265625 111.055359 102785.226562 112.087151 152532.578125 112.112328 1149017.75 114.128113 329343.71875 121.04007 39664.21875 122.071342 278593.84375 123.055901 55194.144531 124.087044 10925707.0 124.112022 2032097.125 126.127769 2479489.5 128.07164 44335.21875 137.107178 72898.984375 138.102386 106996.421875 138.8591 36567.539062 139.05011 144457.21875 150.102509 57541.84375 151.123291 56929.351562 156.076187 72707.664062 161.106735 54253.273438 162.127762 118768.523438 164.118027 720606.1875 170.117523 230866.359375 177.138474 620905.0 177.152359 66917.492188 178.134216 85414.195312 179.153503 47813.53125 189.138351 510395.1875 193.289856 37683.339844 204.149612 278495.125 206.089417 74638.078125 206.124573 437276.03125 206.132828 310888.6875 206.165024 65096832.0 206.197235 400157.84375 206.205338 489749.1875 206.217194 155536.015625 208.180588 5170716.0 216.149979 115477.953125 219.072372 40311.351562 234.159805 201140.921875 250.231979 50591.507812 252.170349 43242360.0 252.225281 300571.15625 263.458344 50773.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016349348 PEPMASS=274.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H21N3O2/c1-2-3-4-5-6-7-15-12(13(17)18)8-11-9-14-10-16-11/h3-4,9-10,12,15H,2,5-8H2,1H3,(H,14,16)(H,17,18)/b4-3- INCHIAUX=WXISLTLRGIMLPQ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349348 SCANS=6321 53.017262 3821.171387 62.982479 5621.708984 68.536858 10743.613281 73.284431 4839.038574 88.040077 4888.23291 91.054893 6674.068848 92.55056 14636.144531 102.055397 8185.671387 102.188919 5390.821289 105.042603 11352.162109 112.087257 5816.058105 117.042519 190679.53125 124.111107 6854.65625 126.127182 8129.848633 132.053192 401695.59375 132.061111 5026.712402 133.037201 341109.625 133.060837 200288.65625 134.06871 278228.59375 134.079102 11429.928711 134.490723 5508.986816 136.109497 7065.401855 139.207611 4539.480957 149.032333 12172.435547 161.031784 38822.199219 169.178802 8099.494141 170.117142 21575.708984 170.190018 6040.162598 171.193878 10204.655273 192.086075 4025.879395 192.099182 188899.703125 192.116699 6988.394531 193.107941 7852.916992 206.165375 15212.918945 214.080872 48992.644531 215.183075 32742.775391 228.146042 87924.546875 228.212097 8288.856445 230.138428 62777.746094 230.162415 117999.6875 246.157135 12305.632812 256.141602 246538.046875 256.185913 15863.533203 274.090485 38707.457031 274.1521 5686667.5 274.200562 43173.074219 274.215881 27574.285156 274.232422 63184.222656 274.249084 9178.614258 276.359833 5849.589355 END IONS BEGIN IONS TITLE=CCMSLIB00016349349 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H25NO2/c1-4-6-7-8-9-10-14-12(13(15)16)11(3)5-2/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,15,16)/b7-6-/t11-,12-/m0/s1 INCHIAUX=AJUKLYIENXPWTL-MVSYMCDOSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349349 SCANS=6322 54.415501 58704.664062 55.05267 76518.265625 55.055069 919489.8125 57.047859 144976.828125 57.983742 69425.242188 68.134697 68491.695312 69.070549 615519.0625 71.086288 74592.289062 73.870697 71553.3125 75.718971 69197.929688 76.701843 70021.773438 83.330162 78973.578125 86.096947 1338418.0 87.178833 77722.28125 88.039642 237577.109375 91.388008 75367.492188 92.513031 76278.273438 92.548424 112655.78125 92.554367 214202.921875 95.085953 622000.4375 97.101517 959581.25 98.091721 77513.023438 98.096893 669917.5 100.112457 5761689.5 100.118217 91736.453125 112.112473 187403.484375 113.095909 87682.976562 114.127823 433630.78125 116.106911 709361.8125 124.112198 104541.617188 126.127602 253263.109375 132.101959 437812.28125 140.14296 1144995.125 144.101822 1302141.875 154.63147 78387.34375 182.156265 447829.59375 182.16423 178413.25 182.19017 60776936.0 182.22319 406506.75 182.232895 152238.484375 183.148193 104680.5625 200.14679 86104.320312 200.20015 126340.398438 228.147598 279196.15625 228.195557 44003192.0 228.242905 283160.34375 249.212143 88223.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016349350 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H25NO2/c1-4-6-7-8-9-10-14-12(13(15)16)11(3)5-2/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H,15,16)/b7-6-/t11-,12-/m0/s1 INCHIAUX=AJUKLYIENXPWTL-MVSYMCDOSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349350 SCANS=6323 50.814739 352265.78125 55.052639 561519.25 55.055099 6828881.5 55.057522 685750.8125 57.048019 879505.375 69.070671 3258971.0 70.065872 547467.3125 84.081413 452160.90625 86.091766 438452.15625 86.096977 9192386.0 86.114243 324630.0 88.039658 740271.5625 92.550011 700760.875 92.555054 430697.34375 95.08596 4573414.5 97.101608 7133275.5 98.096893 5337209.5 100.112511 42851496.0 100.118057 699186.9375 112.112427 915653.8125 114.128113 1964242.75 116.107193 3798106.75 121.84861 354866.46875 123.712967 409606.53125 126.127937 990642.4375 132.101852 2958021.5 140.143356 5906294.5 141.617004 380337.40625 144.101822 10016609.0 152.143478 443618.03125 154.158203 696705.75 182.156464 2708388.25 182.164368 1929578.125 182.190262 429018560.0 182.22377 2787265.25 182.252991 592658.5 200.200623 703189.75 202.274414 331974.9375 228.149384 1794580.75 228.195663 305417248.0 228.231934 1342617.5 228.242981 2018840.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349351 PEPMASS=243.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-8-11-15-12(13(16)17)9-6-7-10-14/h3-4,12,15H,2,5-11,14H2,1H3,(H,16,17)/b4-3- INCHIAUX=QPLKVQNSSLANAH-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349351 SCANS=6324 54.302799 6047.867188 55.018761 6162.232422 55.05508 117771.75 55.05748 12028.761719 60.79158 13585.178711 63.96843 6365.931152 68.050087 39322.769531 69.070557 37388.074219 70.065857 17932.849609 84.044968 615102.5625 84.08136 457568.875 84.085533 7519.788574 85.028938 102854.179688 86.060509 53938.386719 86.09697 13816.704102 87.044403 8823.90625 92.553627 24615.988281 95.085999 78866.890625 96.044617 32544.636719 96.08149 6418.634766 97.095467 11728.236328 97.101646 187178.6875 98.060448 965744.4375 98.096581 55073.882812 102.055313 143468.703125 108.842903 6689.503418 112.039383 20309.080078 112.075996 18703.929688 114.055183 1816055.125 114.091133 9482.009766 114.127953 281467.1875 115.086777 48454.082031 116.070847 7505.101562 123.317146 6435.914062 124.075111 8165.08252 130.029556 27709.123047 130.049881 4779049.5 130.065491 34761.300781 130.070221 29765.566406 130.076218 10679.790039 130.086258 215216.671875 136.020279 6717.384766 138.091202 12501.894531 142.026917 24122.988281 142.049805 4033528.5 142.073196 26604.96875 142.085861 55079.683594 142.096802 9031.112305 152.14328 124156.875 153.96965 6031.970703 156.065002 20049.205078 160.059875 56441.820312 170.081161 30854.171875 180.138168 660336.875 180.174316 465357.65625 184.096527 10757.661133 184.133026 27397.792969 197.164658 1821066.625 197.202164 27096.369141 198.148788 42191.097656 198.184631 14767.182617 207.185333 7501.570312 225.160156 7291.788574 225.19606 90913.820312 226.143661 2118538.25 226.178833 944634.9375 243.170029 5139540.0 243.20546 493265.5625 243.250412 11112.621094 243.281143 10312.844727 END IONS BEGIN IONS TITLE=CCMSLIB00016349352 PEPMASS=243.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-8-11-15-12(13(16)17)9-6-7-10-14/h3-4,12,15H,2,5-11,14H2,1H3,(H,16,17)/b4-3- INCHIAUX=QPLKVQNSSLANAH-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349352 SCANS=6325 55.055279 81455.039062 57.162922 16340.504883 69.070801 39414.101562 70.065903 19315.902344 84.08136 4273951.5 85.065224 29397.246094 86.097023 70449.304688 92.551666 129658.71875 97.101318 116233.4375 98.096832 237698.6875 112.075493 106428.5625 113.059822 21273.107422 114.091766 38347.648438 114.127991 543215.4375 130.049973 39252.136719 130.086227 3853146.5 142.049911 25332.490234 142.086075 195866.484375 180.174454 2217026.0 182.190704 48714.894531 197.201157 117840.921875 198.185059 991111.4375 225.195724 477327.09375 226.179779 4768883.5 243.206345 8285695.0 243.257324 48138.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016349353 PEPMASS=265.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-8-11-15-12(13(16)17)9-6-7-10-14/h3-4,12,15H,2,5-11,14H2,1H3,(H,16,17)/b4-3- INCHIAUX=QPLKVQNSSLANAH-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349353 SCANS=6326 66.296562 3384.385254 66.872063 1706.708862 68.262093 1862.221436 84.081253 3606.993164 92.549232 3084.935303 92.554001 3017.625244 111.946587 1972.904419 124.036903 1966.165649 126.127541 2971.590576 143.031067 1998.00647 151.711273 2026.627441 152.056381 4050.441406 152.068085 59163.027344 153.638504 1841.702148 154.158798 6994.734375 162.049789 7691.374512 168.174576 17411.904297 206.171158 2763.875488 209.21521 2892.441406 212.68457 2016.400024 219.182526 4922.209473 227.078934 2804.368408 228.808243 2203.533203 234.801712 1951.847534 247.14122 32639.808594 247.178162 9448.953125 248.12648 5696.47168 248.16214 17866.476562 248.18605 2914.387939 250.252502 5624.537109 265.05719 5046.228516 265.129425 4813.986328 265.143433 6809.568848 265.188324 950359.25 265.264404 4382.953125 265.773743 16712.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016349354 PEPMASS=243.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-7-10-15-11-8-6-9-12(14)13(16)17/h3-4,12,15H,2,5-11,14H2,1H3,(H,16,17)/b4-3- INCHIAUX=RKQIAFRBIQOOLK-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349354 SCANS=6327 54.302799 6047.867188 55.018761 6162.232422 55.05508 117771.75 55.05748 12028.761719 60.79158 13585.178711 63.96843 6365.931152 68.050087 39322.769531 69.070557 37388.074219 70.065857 17932.849609 84.044968 615102.5625 84.08136 457568.875 84.085533 7519.788574 85.028938 102854.179688 86.060509 53938.386719 86.09697 13816.704102 87.044403 8823.90625 92.553627 24615.988281 95.085999 78866.890625 96.044617 32544.636719 96.08149 6418.634766 97.095467 11728.236328 97.101646 187178.6875 98.060448 965744.4375 98.096581 55073.882812 102.055313 143468.703125 108.842903 6689.503418 112.039383 20309.080078 112.075996 18703.929688 114.055183 1816055.125 114.091133 9482.009766 114.127953 281467.1875 115.086777 48454.082031 116.070847 7505.101562 123.317146 6435.914062 124.075111 8165.08252 130.029556 27709.123047 130.049881 4779049.5 130.065491 34761.300781 130.070221 29765.566406 130.076218 10679.790039 130.086258 215216.671875 136.020279 6717.384766 138.091202 12501.894531 142.026917 24122.988281 142.049805 4033528.5 142.073196 26604.96875 142.085861 55079.683594 142.096802 9031.112305 152.14328 124156.875 153.96965 6031.970703 156.065002 20049.205078 160.059875 56441.820312 170.081161 30854.171875 180.138168 660336.875 180.174316 465357.65625 184.096527 10757.661133 184.133026 27397.792969 197.164658 1821066.625 197.202164 27096.369141 198.148788 42191.097656 198.184631 14767.182617 207.185333 7501.570312 225.160156 7291.788574 225.19606 90913.820312 226.143661 2118538.25 226.178833 944634.9375 243.170029 5139540.0 243.20546 493265.5625 243.250412 11112.621094 243.281143 10312.844727 END IONS BEGIN IONS TITLE=CCMSLIB00016349355 PEPMASS=243.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-7-10-15-11-8-6-9-12(14)13(16)17/h3-4,12,15H,2,5-11,14H2,1H3,(H,16,17)/b4-3- INCHIAUX=RKQIAFRBIQOOLK-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349355 SCANS=6328 55.055279 81455.039062 57.162922 16340.504883 69.070801 39414.101562 70.065903 19315.902344 84.08136 4273951.5 85.065224 29397.246094 86.097023 70449.304688 92.551666 129658.71875 97.101318 116233.4375 98.096832 237698.6875 112.075493 106428.5625 113.059822 21273.107422 114.091766 38347.648438 114.127991 543215.4375 130.049973 39252.136719 130.086227 3853146.5 142.049911 25332.490234 142.086075 195866.484375 180.174454 2217026.0 182.190704 48714.894531 197.201157 117840.921875 198.185059 991111.4375 225.195724 477327.09375 226.179779 4768883.5 243.206345 8285695.0 243.257324 48138.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016349356 PEPMASS=265.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-7-10-15-11-8-6-9-12(14)13(16)17/h3-4,12,15H,2,5-11,14H2,1H3,(H,16,17)/b4-3- INCHIAUX=RKQIAFRBIQOOLK-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349356 SCANS=6329 66.296562 3384.385254 66.872063 1706.708862 68.262093 1862.221436 84.081253 3606.993164 92.549232 3084.935303 92.554001 3017.625244 111.946587 1972.904419 124.036903 1966.165649 126.127541 2971.590576 143.031067 1998.00647 151.711273 2026.627441 152.056381 4050.441406 152.068085 59163.027344 153.638504 1841.702148 154.158798 6994.734375 162.049789 7691.374512 168.174576 17411.904297 206.171158 2763.875488 209.21521 2892.441406 212.68457 2016.400024 219.182526 4922.209473 227.078934 2804.368408 228.808243 2203.533203 234.801712 1951.847534 247.14122 32639.808594 247.178162 9448.953125 248.12648 5696.47168 248.16214 17866.476562 248.18605 2914.387939 250.252502 5624.537109 265.05719 5046.228516 265.129425 4813.986328 265.143433 6809.568848 265.188324 950359.25 265.264404 4382.953125 265.773743 16712.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016349357 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-11(12(14)15)8-10-16-2/h4-5,11,13H,3,6-10H2,1-2H3,(H,14,15)/b5-4-/t11-/m0/s1 INCHIAUX=OAWYSLVUBHWLBS-WYGGZMRJSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349357 SCANS=6330 54.801331 575810.0625 55.055099 6520111.5 61.011421 8510691.0 61.537029 634365.5 69.070663 2442325.75 70.065872 4992882.5 72.353722 678348.5 75.026901 664663.4375 76.766762 663824.1875 84.081329 1647627.625 85.028839 2790794.75 87.026779 12570108.0 88.034492 1154982.0 88.039749 9740667.0 89.042358 2328859.25 91.021812 705495.875 92.552513 2055182.5 93.619087 656266.875 95.085808 3528214.25 97.101578 6428043.5 102.055153 1843558.625 104.053123 4935184.0 105.000542 2089256.75 105.037132 4815865.5 107.085747 888040.375 107.760872 726116.125 110.096657 1832243.625 112.708923 666315.1875 114.055222 3014344.0 114.127922 12616433.0 115.021317 688555.625 118.068657 11945380.0 126.127823 6133097.0 127.058151 776191.0 128.070465 929691.5 133.010971 1563121.25 133.031708 244575104.0 135.116211 871899.9375 142.133179 617137.9375 150.058075 3033455.25 152.143188 109512856.0 154.041397 736554.3125 158.099548 1739624.375 162.038971 647632.25 162.057922 2511076.5 170.117569 1215899.25 198.130142 1226189.25 198.148712 26463394.0 198.163177 470656.5625 200.146454 180015792.0 246.099304 1780011.75 246.15184 316295424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349358 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-11(12(14)15)8-10-16-2/h4-5,11,13H,3,6-10H2,1-2H3,(H,14,15)/b5-4-/t11-/m0/s1 INCHIAUX=OAWYSLVUBHWLBS-WYGGZMRJSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349358 SCANS=6331 50.03603 135622.15625 55.052582 287742.4375 55.05508 3414408.25 55.05777 135103.25 55.864368 110522.460938 56.050362 704968.5625 57.03418 137448.328125 61.008438 184192.390625 61.011391 3484106.75 61.014309 263407.40625 61.536999 327336.34375 67.054863 265472.40625 69.070587 1258014.375 70.065872 1797189.0 70.985909 118396.46875 73.011513 421228.71875 75.026917 427327.5 77.005928 135524.921875 84.081284 753773.6875 84.286148 127903.351562 85.029007 1229814.875 87.026787 5621192.5 87.032227 217948.15625 88.039833 5291030.5 89.04248 902272.5625 89.046989 176175.6875 90.037529 361603.34375 92.550407 456060.59375 92.555237 146844.390625 93.070267 237152.1875 95.085983 1896697.25 96.081337 317081.25 96.236053 141600.984375 97.101593 3353734.25 102.037361 397891.46875 102.055298 937300.0625 104.053139 4854199.0 104.059807 328957.03125 105.00074 729899.125 105.03727 1501115.375 107.085808 158167.71875 109.101288 155585.078125 110.096573 519632.8125 114.055161 1554309.625 114.121529 113889.921875 114.127907 6881306.0 118.068604 5051471.5 124.112061 478051.1875 126.127739 2983181.75 128.070236 226789.578125 133.005203 231929.0 133.010986 693757.0625 133.031708 107634912.0 133.048172 556015.125 133.052536 699973.875 135.116409 358089.9375 144.083893 755149.6875 150.05809 1723356.25 152.143204 42195608.0 158.09996 882273.375 162.058182 1786907.5 170.117554 859567.1875 172.132874 345658.78125 186.130875 15589685.0 189.42569 168492.875 196.115982 666126.4375 198.148682 12255002.0 200.107666 509465.8125 200.116577 362550.03125 200.146469 79223816.0 200.184601 437838.65625 214.126236 232776.484375 218.155472 209338.25 228.142075 183982.234375 244.135696 165085.71875 244.303391 218203.5625 246.039352 217994.09375 246.069199 234822.140625 246.084274 322323.96875 246.098984 1041703.6875 246.10965 806047.0 246.151855 153992416.0 246.193466 826114.0625 246.204407 1147404.125 261.134216 173497.6875 266.076691 147273.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016349359 PEPMASS=268.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-3-4-5-6-7-9-13-11(12(14)15)8-10-16-2/h4-5,11,13H,3,6-10H2,1-2H3,(H,14,15)/b5-4-/t11-/m0/s1 INCHIAUX=OAWYSLVUBHWLBS-WYGGZMRJSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349359 SCANS=6332 53.03944 2715.489014 55.055111 133497.484375 55.057739 3799.792969 58.063499 2863.394775 58.06596 39770.34375 60.04504 3773.5 65.989326 2019.848999 67.055122 11664.59375 67.648781 2414.671387 69.070602 40586.382812 70.065727 2576.451416 74.060516 9028.527344 76.039703 6951.404297 84.081161 7959.797363 88.03981 35038.027344 92.55056 2610.025635 95.08596 24831.296875 97.10154 116112.546875 99.722588 2466.230469 102.055267 222807.390625 102.060837 3926.468018 109.101784 3074.129883 110.096573 3087.024902 124.112007 3928.442139 126.127739 68379.101562 128.070709 15154.228516 138.127563 16057.131836 140.143127 187679.421875 140.154358 5904.519531 155.013489 3267.205811 166.159149 4448.072754 170.117599 13788.588867 172.132919 218516.9375 172.148071 5526.560547 184.11647 5102.152832 184.132965 113028.828125 186.149155 12720.573242 186.164688 3337.02002 193.151077 5426.72168 222.196991 11795.664062 222.221191 182875.984375 222.23877 3360.37207 268.092773 3697.300781 268.099274 3731.110596 268.133728 205614.4375 268.165741 22245.21875 268.226593 3537067.0 268.273254 16242.756836 268.286926 21096.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349360 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCC(N)C(=O)O INCHI=InChI=1S/C12H24N2O2/c1-2-3-4-5-6-9-14-10-7-8-11(13)12(15)16/h3-4,11,14H,2,5-10,13H2,1H3,(H,15,16)/b4-3- INCHIAUX=ANLGKAQWMQHJOY-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349360 SCANS=6333 55.055061 64560.710938 55.057129 6696.850586 59.16288 6696.302246 61.549461 7973.759277 69.070732 19674.660156 70.065872 1021961.1875 70.068916 16588.154297 84.08136 251281.828125 84.440826 8014.856934 85.742668 7680.541504 88.039642 9722.003906 90.977203 31901.15625 92.549316 15113.103516 92.55484 17496.529297 92.981621 18251.871094 95.085922 23351.451172 97.101646 93164.804688 100.07605 29587.349609 106.871277 8199.990234 114.055054 20447.220703 114.127937 649404.375 115.086647 45726.195312 116.070793 1570379.25 122.064087 8685.081055 124.112251 37382.292969 127.086723 39508.113281 128.070663 359363.46875 166.158875 1806059.625 170.117401 66092.921875 183.147949 13503.416016 183.185165 30480.445312 184.169708 16620.900391 211.180252 1565314.75 212.122833 25012.494141 212.164215 4807065.5 229.153885 36586.050781 229.190674 1360771.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349361 PEPMASS=251.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCC(N)C(=O)O INCHI=InChI=1S/C12H24N2O2/c1-2-3-4-5-6-9-14-10-7-8-11(13)12(15)16/h3-4,11,14H,2,5-10,13H2,1H3,(H,15,16)/b4-3- INCHIAUX=ANLGKAQWMQHJOY-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349361 SCANS=6334 50.189301 2670.394043 52.190521 2505.287598 52.631371 2534.394287 62.792488 3366.820557 71.982689 11979.139648 85.018799 18887.527344 86.015472 9571.208984 92.549271 6407.568848 92.555206 7047.859863 103.345703 3957.079834 125.595131 3277.198486 130.37561 3847.287598 136.287643 4295.600586 138.016037 16055.600586 138.052383 564686.75 161.688263 3352.383057 188.140656 13016.857422 192.099152 32478.457031 198.074127 3391.600342 205.16597 5604.241211 206.15094 18576.232422 210.029922 5301.501465 210.04982 93776.054688 215.185974 3452.852295 233.162003 132910.34375 234.146103 381392.875 240.969406 4448.914062 251.118378 4611.130859 251.136322 45649.628906 251.172577 1380221.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349362 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCN)C(=O)O INCHI=InChI=1S/C12H24N2O2/c1-2-3-4-5-6-10-14-11(12(15)16)8-7-9-13/h3-4,11,14H,2,5-10,13H2,1H3,(H,15,16)/b4-3- INCHIAUX=NHTSNADBKBSBFP-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349362 SCANS=6335 55.055061 64560.710938 55.057129 6696.850586 59.16288 6696.302246 61.549461 7973.759277 69.070732 19674.660156 70.065872 1021961.1875 70.068916 16588.154297 84.08136 251281.828125 84.440826 8014.856934 85.742668 7680.541504 88.039642 9722.003906 90.977203 31901.15625 92.549316 15113.103516 92.55484 17496.529297 92.981621 18251.871094 95.085922 23351.451172 97.101646 93164.804688 100.07605 29587.349609 106.871277 8199.990234 114.055054 20447.220703 114.127937 649404.375 115.086647 45726.195312 116.070793 1570379.25 122.064087 8685.081055 124.112251 37382.292969 127.086723 39508.113281 128.070663 359363.46875 166.158875 1806059.625 170.117401 66092.921875 183.147949 13503.416016 183.185165 30480.445312 184.169708 16620.900391 211.180252 1565314.75 212.122833 25012.494141 212.164215 4807065.5 229.153885 36586.050781 229.190674 1360771.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349363 PEPMASS=251.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCN)C(=O)O INCHI=InChI=1S/C12H24N2O2/c1-2-3-4-5-6-10-14-11(12(15)16)8-7-9-13/h3-4,11,14H,2,5-10,13H2,1H3,(H,15,16)/b4-3- INCHIAUX=NHTSNADBKBSBFP-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349363 SCANS=6336 50.189301 2670.394043 52.190521 2505.287598 52.631371 2534.394287 62.792488 3366.820557 71.982689 11979.139648 85.018799 18887.527344 86.015472 9571.208984 92.549271 6407.568848 92.555206 7047.859863 103.345703 3957.079834 125.595131 3277.198486 130.37561 3847.287598 136.287643 4295.600586 138.016037 16055.600586 138.052383 564686.75 161.688263 3352.383057 188.140656 13016.857422 192.099152 32478.457031 198.074127 3391.600342 205.16597 5604.241211 206.15094 18576.232422 210.029922 5301.501465 210.04982 93776.054688 215.185974 3452.852295 233.162003 132910.34375 234.146103 381392.875 240.969406 4448.914062 251.118378 4611.130859 251.136322 45649.628906 251.172577 1380221.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H23NO2/c1-2-3-4-5-9-12-17-15(16(18)19)13-14-10-7-6-8-11-14/h3-4,6-8,10-11,15,17H,2,5,9,12-13H2,1H3,(H,18,19)/b4-3- INCHIAUX=SKENEEVTCRGTHE-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349364 SCANS=6337 53.039532 62465.796875 54.042881 129244.882812 55.052589 166737.34375 55.055111 1838265.75 59.691761 73771.515625 65.544037 108377.484375 69.070633 586644.875 70.065613 118601.320312 77.040314 83974.78125 86.852509 72859.617188 88.039864 230082.28125 91.054893 144919.53125 95.086067 1159085.125 96.080856 131603.28125 97.101601 1684067.75 103.054573 1057641.5 105.070213 3073441.0 105.075752 55730.980469 107.04921 792876.125 109.373283 79458.632812 114.127937 634563.4375 117.069977 409727.4375 120.08091 5161017.0 124.111938 524187.78125 125.120003 174184.578125 126.127998 230297.21875 128.070633 111611.210938 129.069855 138815.78125 130.065445 134274.390625 131.049149 2033589.75 132.070633 202020.0 132.080734 5227716.5 134.096375 16629626.0 143.085693 112744.984375 149.059555 518362.9375 150.09108 342557.03125 154.580444 82549.023438 157.101242 117941.835938 162.091034 117630.210938 166.08609 1532604.75 170.117493 736562.8125 174.127625 1958860.125 178.085861 1529742.875 186.127899 140674.140625 188.142731 105448.578125 198.148895 182967.03125 216.131592 297878.8125 216.174484 50147892.0 216.207809 261218.34375 216.21814 317567.03125 234.181915 134770.90625 262.121704 345386.84375 262.135406 189044.90625 262.179779 55343616.0 262.236969 394781.40625 262.253418 154799.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016349365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H23NO2/c1-2-3-4-5-9-12-17-15(16(18)19)13-14-10-7-6-8-11-14/h3-4,6-8,10-11,15,17H,2,5,9,12-13H2,1H3,(H,18,19)/b4-3- INCHIAUX=SKENEEVTCRGTHE-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349365 SCANS=6338 50.437401 176617.046875 54.042831 436366.84375 55.05286 244642.234375 55.055111 6684564.0 55.057819 342003.4375 59.46986 206229.109375 65.543854 426188.59375 67.054962 370682.15625 69.070648 2058712.875 70.06572 611923.9375 79.054871 331611.5 88.039963 550318.75 91.054733 613697.25 92.549118 521213.34375 92.554657 534206.625 93.07016 218381.8125 95.085953 4192930.75 96.081543 312703.03125 97.101669 4896990.5 103.054626 4470908.0 105.063118 411307.5 105.070229 10724206.0 107.049408 3101648.5 112.112297 443013.4375 114.127937 2049474.25 117.069977 1036823.4375 120.08094 17916638.0 124.112061 1603495.25 125.119797 603202.5625 126.127739 727767.625 128.070618 469215.96875 129.069733 484315.5625 130.064865 370883.125 131.049194 7880910.5 131.085678 288506.03125 132.08078 18208618.0 134.09639 58757200.0 143.085541 385759.25 146.095078 256744.90625 149.059509 2182498.25 150.091156 905538.375 151.440826 219584.109375 157.101425 289928.0625 158.129044 266669.28125 160.111771 260005.203125 162.090988 456023.6875 166.08606 4014499.0 170.117264 1914921.5 174.11351 453147.3125 174.127686 6880914.5 175.190582 241402.71875 178.086166 4212566.0 216.13179 1011318.875 216.17453 162332720.0 216.207825 776295.9375 216.218079 1015735.1875 216.230011 473194.25 234.184723 507977.71875 244.170532 528399.8125 260.627014 254299.5625 262.121704 1042722.5 262.13504 514390.90625 262.17984 155691088.0 262.237 1090294.75 262.253052 365918.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349366 PEPMASS=212.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C12H21NO2/c1-2-3-4-5-6-9-13-10-7-8-11(13)12(14)15/h3-4,11H,2,5-10H2,1H3,(H,14,15)/b4-3- INCHIAUX=MEZDHRIBFQSKTM-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349366 SCANS=6339 53.040329 273403.21875 55.055038 1588551.5 55.057461 163432.109375 55.62138 99092.148438 62.761631 114661.351562 69.07058 531868.25 70.065788 1575595.75 84.08136 10369763.0 84.085693 103376.40625 84.086861 130987.421875 87.261528 113262.023438 92.553383 362796.84375 95.085899 213606.8125 97.101601 1553789.375 100.076134 1034540.375 114.055267 569658.75 116.070808 2847544.0 128.070633 11992273.0 134.678192 149219.65625 166.129852 507587.6875 166.158905 68740040.0 166.181091 284965.9375 166.188049 551862.875 176.423248 136346.90625 184.169632 349218.03125 199.910767 117309.46875 212.121811 811689.375 212.164276 145662176.0 212.206879 1000884.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349367 PEPMASS=212.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C12H21NO2/c1-2-3-4-5-6-9-13-10-7-8-11(13)12(14)15/h3-4,11H,2,5-10H2,1H3,(H,14,15)/b4-3- INCHIAUX=MEZDHRIBFQSKTM-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349367 SCANS=6340 53.04023 1047441.8125 55.055038 6161383.5 55.05748 561600.875 59.233349 507619.4375 63.912788 488320.90625 69.070587 2305818.75 69.846062 430443.53125 70.065773 6052644.5 84.081383 37474284.0 92.530731 548926.8125 92.549973 895847.4375 92.555023 634227.6875 94.692459 535093.625 95.086014 702698.6875 97.101562 4693460.5 99.658318 461735.21875 100.076118 4188036.75 114.055191 1743603.125 116.070847 10710681.0 123.726257 571171.25 124.1129 519182.96875 128.070633 44773908.0 128.08049 1129792.625 138.411728 530706.9375 166.158875 244226624.0 166.188095 1900405.375 184.169586 1345230.875 204.527359 550409.9375 207.200302 529449.5 212.085434 809126.5625 212.164246 492846944.0 212.206848 3120813.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349368 PEPMASS=234.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN1CCCC1C(=O)O INCHI=InChI=1S/C12H21NO2/c1-2-3-4-5-6-9-13-10-7-8-11(13)12(14)15/h3-4,11H,2,5-10H2,1H3,(H,14,15)/b4-3- INCHIAUX=MEZDHRIBFQSKTM-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349368 SCANS=6341 56.590519 1736.306274 58.536079 2649.175781 66.725594 1696.46521 72.9161 1743.187256 91.054497 2067.575195 92.553352 3996.652832 100.086273 1753.813721 112.553589 1832.457397 121.064667 6546.828613 123.703323 1985.169067 137.156219 2194.479492 166.158951 12042.473633 188.141022 30516.96875 206.151215 53369.007812 224.683441 2275.664551 234.097397 8717.458008 234.107224 6522.552734 234.146133 1161933.625 234.221375 14703.503906 252.15564 3424.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016349369 PEPMASS=202.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CO)C(=O)O INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-11-9(8-12)10(13)14/h3-4,9,11-12H,2,5-8H2,1H3,(H,13,14)/b4-3- INCHIAUX=LEUBJZLSZINHOK-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349369 SCANS=6342 50.535259 50344.917969 53.039501 46708.714844 54.764259 18133.412109 55.055119 2433712.5 55.059021 34674.824219 56.050388 107278.523438 57.046001 18039.318359 60.042301 42118.570312 60.04525 656395.3125 60.048302 34025.183594 67.055092 45183.027344 68.050148 19172.25 69.070663 932280.0625 69.074493 32428.083984 70.06588 88754.398438 72.045113 384442.15625 73.029213 50552.910156 74.060783 2895377.5 79.055191 24342.042969 81.070473 30041.607422 82.065781 37826.210938 84.045013 326515.25 87.998947 22232.021484 88.039818 732573.4375 90.055496 610936.4375 92.548737 25254.779297 92.55394 45439.914062 93.070442 48772.40625 95.086029 747485.0 96.075523 39555.949219 96.081284 586169.25 97.101646 3153483.5 98.097008 65462.957031 100.039627 140511.0 100.076088 40613.539062 102.055359 714391.0625 106.050217 1526186.875 109.089371 35788.355469 109.101891 31129.275391 110.096733 187008.109375 111.103317 22178.765625 112.112358 664618.25 114.091568 587037.375 114.098953 46027.828125 118.050056 3677300.75 121.101379 28290.046875 124.112137 338444.5 124.120781 32443.373047 126.127663 307718.09375 128.143204 143831.125 132.06601 22304.583984 138.119003 15585.953125 138.127609 895326.3125 138.138397 28327.65625 140.143005 66677.429688 142.086273 1304288.5 156.103821 45836.949219 156.138245 13360393.0 156.159439 70981.742188 156.164932 91233.484375 166.122635 285331.75 172.13324 276900.25 174.149429 55969.347656 174.33963 22176.746094 184.133118 5051225.5 202.070724 34261.761719 202.104385 147515.0 202.143616 25652458.0 202.183136 147240.671875 202.2276 33077.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349370 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C11H21NO3/c1-3-4-5-6-7-8-12-10(9(2)13)11(14)15/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,14,15)/b5-4- INCHIAUX=UARBLOLGQRYSQM-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349370 SCANS=6343 50.325432 58440.328125 54.039059 99014.710938 55.055069 3405813.75 56.050362 420539.96875 56.052559 64877.117188 58.065971 112572.070312 67.054863 118130.023438 69.067093 132249.515625 69.07058 1460467.75 70.040421 68269.101562 70.065826 728215.0625 74.056618 88605.492188 74.060707 1430375.5 84.081337 153913.5625 86.055321 110871.03125 86.060539 2069555.25 88.03968 340867.21875 88.07621 2269390.75 89.844528 69504.617188 92.548691 182760.921875 95.085983 1023653.0625 96.081284 134790.46875 97.101578 4701114.5 98.060371 1077921.75 98.097237 90367.3125 102.05526 2279967.5 104.070717 271429.3125 109.10125 110252.617188 110.088921 87336.398438 110.096657 2791476.5 111.105309 155099.75 112.112343 817032.6875 114.055069 252427.90625 116.070778 4171252.0 116.957176 67528.28125 120.065643 1330540.625 122.118958 83207.914062 124.112061 821224.6875 126.12796 736301.6875 128.106812 367092.625 132.065414 2814072.75 134.096024 134661.03125 152.143173 3693999.0 154.122421 278492.625 154.158737 724658.3125 156.101761 986954.0625 168.174637 193302.6875 169.177628 107498.523438 170.153671 25305698.0 170.178558 306310.03125 172.117462 166252.21875 172.132904 5627488.0 172.14827 88824.257812 180.137894 916811.3125 188.126846 97358.078125 192.19635 69219.96875 198.111206 207910.984375 198.148605 26064652.0 206.658981 83279.28125 216.116791 345674.34375 216.159119 52230740.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349371 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C11H21NO3/c1-3-4-5-6-7-8-12-10(9(2)13)11(14)15/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H,14,15)/b5-4- INCHIAUX=UARBLOLGQRYSQM-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349371 SCANS=6344 51.123379 21275.363281 54.0392 36788.605469 55.053059 33221.636719 55.055111 992176.5 55.05748 31980.322266 56.05035 124851.507812 57.377972 29247.035156 59.576 20917.5 60.591782 20729.339844 67.055138 35346.058594 69.067146 41577.910156 69.070663 422856.09375 70.065811 316411.84375 72.081482 30726.931641 74.060799 452678.5625 83.085274 25984.056641 84.081223 31099.322266 86.060654 669469.0 87.029114 30416.367188 88.03978 122379.476562 88.076248 759742.625 90.748367 32369.160156 92.551964 86918.914062 95.086052 339593.8125 96.081032 52145.851562 97.101624 1446278.5 98.060539 400615.75 102.055359 666969.375 104.07074 65997.867188 109.101486 39983.125 110.088959 34642.375 110.096764 942795.375 111.104401 58061.460938 112.112228 258017.28125 114.054817 73325.234375 116.070824 1224216.25 120.065651 447514.0 123.104019 57783.8125 124.112381 213624.859375 126.127571 228991.3125 128.071274 30329.238281 128.107147 98390.898438 132.056274 23847.048828 132.065521 884951.0 150.128448 38388.785156 152.143356 1109706.25 154.122543 103680.65625 154.158829 181679.90625 156.101852 399059.65625 160.195923 28488.113281 170.123428 42309.320312 170.153809 8067796.0 172.133087 1609002.375 172.148392 37899.035156 180.138306 256540.125 180.379852 28134.396484 193.102478 28965.771484 198.11142 49524.148438 198.148773 8456854.0 202.967041 26856.726562 216.116928 98898.445312 216.159302 16630347.0 216.251877 32508.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016349372 PEPMASS=301.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H24N2O2/c1-2-3-4-5-8-11-19-17(18(21)22)12-14-13-20-16-10-7-6-9-15(14)16/h3-4,6-7,9-10,13,17,19-20H,2,5,8,11-12H2,1H3,(H,21,22)/b4-3- INCHIAUX=PSPBOMWDISYLBD-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349372 SCANS=6345 51.231369 93306.796875 60.045158 297326.40625 67.05497 210843.875 70.065804 164234.09375 86.47374 102663.828125 88.034569 255449.5 88.039879 4962282.5 92.551376 443197.84375 95.086014 5031225.5 95.090317 80151.117188 95.092247 159473.0 97.101593 437496.5 114.054916 212907.640625 114.127998 1914187.75 115.054626 205169.09375 117.057564 454398.21875 118.065208 2001616.25 124.112167 8174321.5 124.121689 109835.632812 126.127876 500722.15625 128.061707 195981.671875 128.070724 2531125.0 130.065079 372759.71875 132.060211 371339.90625 132.08078 66569588.0 132.096542 364907.25 132.101456 494121.71875 133.861771 153464.203125 142.064774 336350.90625 142.122742 296843.875 143.072906 293464.71875 144.04483 228508.609375 144.080765 4962595.0 144.092239 173127.078125 146.059921 26229336.0 152.106949 295283.65625 160.075317 295133.15625 165.944946 120770.328125 170.059982 1760026.125 170.117371 20436284.0 188.035431 426871.5 188.042389 347046.21875 188.070435 66731984.0 188.105362 489829.5625 255.185226 1444082.125 301.190643 22289210.0 316.537079 125896.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016349373 PEPMASS=301.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H24N2O2/c1-2-3-4-5-8-11-19-17(18(21)22)12-14-13-20-16-10-7-6-9-15(14)16/h3-4,6-7,9-10,13,17,19-20H,2,5,8,11-12H2,1H3,(H,21,22)/b4-3- INCHIAUX=PSPBOMWDISYLBD-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349373 SCANS=6346 51.95842 504890.3125 52.720379 536941.5 60.045151 1785464.0 60.381161 584877.5 65.152817 512759.9375 67.055138 836467.5 67.834167 558360.625 69.070663 658782.1875 70.065773 1120763.25 74.024269 581650.0 79.054337 748222.0 81.8713 596565.5 88.034531 1220006.375 88.039864 20974370.0 92.552429 1978824.625 93.070267 620074.9375 95.086014 23265498.0 97.101608 1921039.5 98.096939 745237.3125 100.043289 610798.375 114.054909 1160155.625 114.128029 9007433.0 115.054573 1342786.375 117.057343 1692016.75 118.057564 1153300.625 118.065323 10457253.0 124.098793 865421.9375 124.102837 1140394.375 124.112198 42496820.0 126.127876 1670491.0 128.070557 11445561.0 130.065948 1225959.0 132.060287 1931210.5 132.08078 310055840.0 132.096603 1499435.5 132.101456 2038978.125 142.065277 1859846.375 142.122635 2829483.25 143.072449 1075863.625 144.044357 1812171.5 144.080688 25750090.0 144.092087 783140.4375 146.059937 134013848.0 151.804794 686367.25 152.10701 1662794.375 154.916245 594510.375 160.075623 1811645.0 170.06015 7367015.5 170.117386 90045848.0 188.070435 302300544.0 188.105484 2214930.75 225.409027 677533.5625 255.185532 6088117.0 301.190582 101297504.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349374 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H23NO3/c1-2-3-4-5-6-11-17-15(16(19)20)12-13-7-9-14(18)10-8-13/h3-4,7-10,15,17-18H,2,5-6,11-12H2,1H3,(H,19,20)/b4-3- INCHIAUX=LUCIZPXJTXWTSH-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349374 SCANS=6347 51.28561 45927.988281 55.055111 1117572.375 55.05751 100418.539062 58.041489 130589.539062 60.415359 64340.273438 65.039589 96539.492188 67.054642 87748.679688 67.855164 63284.578125 69.070732 357889.28125 69.54258 153362.171875 70.065933 139761.234375 77.03952 72861.6875 91.054939 201743.859375 92.549797 115160.476562 95.049568 457933.96875 95.085899 663778.4375 97.101601 1876753.875 103.054588 236120.640625 106.089668 62330.453125 107.049347 919046.875 107.096626 65589.265625 112.112267 319957.40625 114.127922 11675704.0 119.049232 5914657.0 121.058113 125266.5 121.064842 6202850.5 123.044121 13096346.0 124.112221 208677.75 126.127747 789721.25 129.540146 72388.132812 133.064697 295385.0 135.068298 102009.945312 136.075516 2124244.25 137.059586 273493.84375 147.043854 10522443.0 148.07547 3537767.5 150.091232 9270452.0 159.080109 129698.171875 165.054443 21151912.0 170.117599 183560.625 173.096497 103918.898438 178.086227 108070.34375 182.080734 586397.1875 190.122208 1059705.75 194.080917 1128255.125 202.123749 112724.390625 215.142548 90237.742188 232.120682 257690.796875 232.169235 41764964.0 250.17984 120512.984375 260.163696 267148.84375 278.092865 157966.515625 278.111633 475716.90625 278.124084 363358.46875 278.174622 67899920.0 278.225067 381471.5 278.238098 508902.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349375 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H23NO3/c1-2-3-4-5-6-11-17-15(16(19)20)12-13-7-9-14(18)10-8-13/h3-4,7-10,15,17-18H,2,5-6,11-12H2,1H3,(H,19,20)/b4-3- INCHIAUX=LUCIZPXJTXWTSH-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349375 SCANS=6348 55.05265 827828.6875 55.05513 7716077.0 58.041321 702161.375 61.24736 456336.40625 62.979031 412974.34375 63.447601 518357.0 69.070702 2093609.875 69.542473 830770.5 70.065788 1152926.125 77.039627 642272.625 81.116043 619787.75 91.054878 1832293.5 92.552109 2481448.75 93.070663 598202.0 95.049667 3746248.25 95.086021 4002435.75 96.944344 590291.5 97.101578 11491454.0 99.785637 462966.03125 103.054543 1352320.875 107.049377 5535507.0 112.112289 1749029.0 114.12796 70834296.0 119.049294 39940204.0 121.064911 43220088.0 123.044144 88757000.0 124.112129 1028467.3125 126.127853 5059103.0 128.071152 503950.375 133.064941 1269072.25 136.075607 13308728.0 137.059662 1766596.0 145.064377 643470.4375 147.03479 1082680.25 147.04393 68964016.0 148.075516 23166414.0 150.091293 61410644.0 159.079498 681502.5 165.043335 2047438.375 165.054504 132467400.0 166.086456 543683.5 170.117477 1002600.3125 173.096024 970519.25 182.081238 4733489.5 190.122467 6801548.0 194.081055 6135903.0 202.121399 857794.0625 232.121964 1353941.0 232.169327 260526800.0 260.163666 1235943.625 278.111877 2919838.75 278.124512 2743323.0 278.174713 392473888.0 278.225586 2088066.375 278.237701 2613135.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349376 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C12H23NO2/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15/h5-6,10-11,13H,4,7-9H2,1-3H3,(H,14,15)/b6-5- INCHIAUX=MTGKHFYPGBZPMR-WAYWQWQTSA-N PUBMED=cis-4-heptenal_Amine_batch1_P1_C12.mzML:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349376 SCANS=6349 53.544102 820790.5625 55.055069 11465354.0 56.050678 338382.71875 57.07058 473667.8125 62.44342 340571.46875 67.054832 505923.25 69.070633 4253936.5 69.074081 711839.5625 70.065857 949722.5625 72.081497 11088060.0 72.085388 255676.796875 84.081383 6322551.5 86.097 53179100.0 86.101723 631463.375 92.549957 1008259.125 95.085953 6011251.0 97.101631 10365639.0 102.08638 489002.28125 102.091789 5901044.5 112.112267 1179912.375 114.127876 699440.1875 118.086433 5856020.0 126.127747 8896881.0 130.086243 15594883.0 166.158859 852768.8125 167.16214 532211.5 168.144608 3067843.25 168.151459 1569450.375 168.17453 445182944.0 168.204239 2645234.75 186.185196 1275939.125 214.179977 300570048.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349377 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-17-20-15-14(16(25)21-17)19-10-22(15)13-8-11(24)12(9-23)26-13/h3-4,10-13,23-24H,2,5-9H2,1H3,(H2,18,20,21,25)/b4-3-/t11-,12+,13+/m0/s1 INCHIAUX=VHTJVFWGJLVYKF-LBRDAYAISA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349377 SCANS=6350 55.054901 10474.055664 62.036819 3372.093262 62.088581 2469.763428 67.009773 2390.163818 67.12355 2633.019043 69.070602 21879.679688 70.508293 2819.69165 72.209534 2355.368164 73.028923 2348.162109 74.08902 2400.462646 75.978127 3458.380859 83.085899 3059.297607 92.550163 4109.537109 95.692307 2373.751953 97.101128 4682.919434 99.044037 9004.568359 110.059738 4293.990234 111.116867 6326.696289 116.892052 2639.674561 117.05484 21482.585938 121.064621 11877.387695 122.060181 31018.207031 126.066467 12732.572266 136.075546 262793.03125 136.084305 4519.060059 136.849533 2932.844971 140.143219 2960.553955 151.096344 7804.693848 152.056549 100346.320312 153.039886 8624.69043 154.158554 11592.269531 155.161987 8087.841797 164.042236 5712.709473 164.056396 234008.890625 164.066742 4249.23291 164.070694 6527.980469 190.085068 4564.804688 201.203995 2690.615723 220.169479 16007.583984 221.176224 6527.631836 222.185287 27521.117188 231.122925 6258.511719 232.133179 3638.528809 232.155075 7006.340332 234.184784 388056.0 248.096542 13425.583984 248.109253 5688.693848 248.150101 1770562.0 248.202835 12668.624023 249.132751 2925.999268 251.25618 9321.728516 308.558655 2844.690918 332.253906 5743.424316 332.294098 90995.382812 364.22226 5047.325195 364.320282 578906.5 364.371765 23517.441406 364.391022 3782.585693 END IONS BEGIN IONS TITLE=CCMSLIB00016349378 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-17-20-15-14(16(25)21-17)19-10-22(15)13-8-11(24)12(9-23)26-13/h3-4,10-13,23-24H,2,5-9H2,1H3,(H2,18,20,21,25)/b4-3-/t11-,12+,13+/m0/s1 INCHIAUX=VHTJVFWGJLVYKF-LBRDAYAISA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349378 SCANS=6351 53.13131 11106.248047 55.05286 29845.695312 55.055099 125608.609375 55.057201 13561.334961 62.036369 59104.601562 62.890919 13170.060547 69.034126 15997.289062 69.070587 41038.601562 69.13903 11478.761719 71.049843 34231.328125 71.82238 13134.170898 73.02919 26609.527344 75.353401 13495.419922 92.547623 24235.359375 92.553917 74683.851562 97.101357 77149.59375 99.044449 102120.078125 110.035667 23244.972656 117.054787 276315.9375 122.06041 22121.597656 126.127373 25227.806641 128.044952 27200.318359 132.036972 14183.49707 135.030594 47392.199219 136.075577 216418.109375 140.143387 27273.310547 151.048843 23395.816406 152.056519 1348146.75 153.040985 96234.289062 154.158905 277173.4375 155.162262 186371.390625 164.056442 3139646.25 166.159195 21295.113281 175.062271 18216.583984 189.076813 30066.101562 190.085068 27067.494141 192.088211 17217.849609 211.224426 21577.806641 222.18634 21978.525391 222.220413 29923.201172 223.224121 36756.257812 231.122406 86458.484375 232.154129 74510.203125 234.184738 366918.625 244.37735 16139.487305 248.081573 62938.191406 248.09726 157829.03125 248.108795 146829.34375 248.150192 23608332.0 248.192917 114549.46875 248.203964 149993.578125 248.218475 50577.53125 249.133392 18896.96875 250.252426 87281.78125 251.256027 223546.3125 332.295715 88894.375 364.320465 502886.46875 364.37561 568947.4375 364.411652 12553.451172 END IONS BEGIN IONS TITLE=CCMSLIB00016349379 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-17-20-15-14(16(25)21-17)19-10-22(15)13-8-11(24)12(9-23)26-13/h3-4,10-13,23-24H,2,5-9H2,1H3,(H2,18,20,21,25)/b4-3-/t11-,12+,13+/m0/s1 INCHIAUX=VHTJVFWGJLVYKF-LBRDAYAISA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349379 SCANS=6352 53.03933 7032.549316 53.440769 5909.85498 54.18465 5844.427734 55.055119 389730.625 55.057831 17947.835938 56.018799 6624.406738 58.037861 21350.130859 58.065979 64845.160156 67.054947 20565.537109 68.709152 8902.182617 69.067123 15415.515625 69.070633 186509.640625 69.91201 6608.116211 70.065933 28254.673828 73.028877 8043.039551 83.086037 15892.913086 84.081284 54365.230469 85.028893 13206.688477 85.0849 10891.4375 87.044411 9640.792969 92.55056 24559.382812 95.085968 69097.59375 96.089218 10932.939453 97.095444 14017.216797 97.101593 289902.46875 101.830254 7481.790527 109.101387 29959.214844 110.060051 13408.461914 111.05632 9341.073242 111.117142 14564.152344 115.039047 21174.421875 119.035393 7609.316895 121.06443 10493.888672 122.06002 87513.15625 126.127693 145853.96875 127.130997 60594.078125 128.045502 186081.03125 128.873199 8083.345703 133.049194 10561.492188 135.054398 17286.589844 136.039383 9500.099609 136.061844 180241.296875 136.075562 752973.0625 140.045227 222970.703125 140.143188 208152.15625 141.146729 125626.890625 146.059891 8529.845703 148.042953 9634.477539 148.061584 395890.28125 148.073776 11027.874023 154.049881 8484.618164 154.061005 155475.234375 154.132919 14086.796875 154.158844 1770005.625 155.162323 1186439.375 157.052429 9750.286133 166.024673 19191.96875 166.061325 10564.061523 166.158356 8667.723633 168.041336 13525.536133 171.625061 9482.137695 172.035065 175893.359375 180.077362 19469.113281 184.035065 120376.664062 198.050476 164611.15625 198.068039 13218.677734 205.145142 17502.664062 210.221619 90080.242188 211.224365 117795.875 214.122635 16552.058594 215.128769 23996.929688 220.169189 37596.246094 221.177994 12216.495117 222.12294 18023.796875 222.185486 89990.84375 222.220978 149454.921875 223.224594 249577.34375 224.139053 218180.109375 232.092102 15421.295898 232.106918 84363.585938 232.114899 38990.691406 232.155319 9874695.0 232.20372 58443.152344 234.18486 1186218.0 236.138412 44581.519531 237.239838 10014.500977 244.285919 7949.768066 250.118042 201176.65625 250.143723 71275.382812 250.252411 551571.875 251.255859 1359814.5 268.129059 125532.71875 274.165405 22430.783203 280.128571 29096.330078 320.233002 117020.875 332.294373 216521.5 332.334167 8367.589844 346.236938 27764.810547 364.19696 1526441.25 364.228241 550402.8125 364.320343 1423657.125 364.375458 3130250.0 364.410309 58806.679688 376.667908 9388.311523 END IONS BEGIN IONS TITLE=CCMSLIB00016349380 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-17-20-15-14(16(25)21-17)19-10-22(15)13-8-11(24)12(9-23)26-13/h3-4,10-13,23-24H,2,5-9H2,1H3,(H2,18,20,21,25)/b4-3-/t11-,12+,13+/m0/s1 INCHIAUX=VHTJVFWGJLVYKF-LBRDAYAISA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349380 SCANS=6353 51.01292 2230.238037 54.66943 2511.268799 55.05518 23933.263672 56.268318 2955.486328 57.03434 5875.660156 57.070789 5767.135254 58.03817 7515.65625 58.065701 2956.238281 58.231918 2803.193848 69.067131 5736.536133 69.070641 84215.539062 71.086433 3771.665283 79.592743 2948.46582 83.086143 9664.055664 83.594711 3269.604736 85.028877 6603.681152 87.601677 3393.545166 91.078613 3502.177002 92.553574 9150.165039 97.101334 18145.626953 110.060463 15851.933594 111.116821 18915.783203 115.039146 9208.134766 115.111961 4674.598633 121.064407 4815.995117 122.060066 88703.859375 123.063583 4163.678223 126.12809 7888.375488 128.045364 8277.135742 133.049484 7943.887695 136.062546 34953.980469 136.075546 792758.8125 140.04509 11018.868164 140.143326 13942.400391 141.146561 4490.747559 143.144211 3253.919434 148.061478 58228.367188 150.090576 5629.651367 154.061172 7690.02002 154.158722 80953.640625 155.162354 52625.648438 164.133392 4577.485352 172.0354 10234.087891 174.057846 9383.414062 178.479477 3138.933594 180.460815 2795.557373 184.035202 9490.225586 198.050415 8136.154297 205.14386 5994.040527 210.221283 4438.070312 211.22319 3207.291504 215.128815 9936.46582 220.169189 44161.777344 221.177597 21727.574219 222.185074 88119.460938 222.219635 5238.083496 223.224365 12127.916016 224.13858 10379.230469 232.155289 3063292.5 232.203262 23348.287109 232.216614 6935.425781 233.171555 4744.622559 234.184814 1138731.125 234.232986 8835.243164 236.137375 3122.920898 246.183762 3801.538818 250.117584 9348.895508 250.141907 4187.023926 250.252701 31762.693359 250.61232 3601.724609 251.187134 5337.513184 251.255829 77044.078125 268.126556 4725.100586 274.164917 6968.481934 320.231781 4000.397705 332.293945 234048.96875 364.196167 839732.875 364.320312 1638167.375 364.372498 171686.171875 364.415375 13482.624023 END IONS BEGIN IONS TITLE=CCMSLIB00016349381 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C14H19NO3/c1-2-3-4-5-6-10-15-13-11(14(17)18)8-7-9-12(13)16/h3-4,7-9,15-16H,2,5-6,10H2,1H3,(H,17,18)/b4-3- INCHIAUX=GXYHIBMKTTWDCQ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349381 SCANS=6354 55.055119 6504785.0 58.03244 348214.5625 61.59671 231188.515625 67.054779 621482.25 69.067207 320484.6875 69.070641 4692616.5 81.070511 1527672.875 93.070168 309747.71875 95.085968 6289866.5 96.69503 318696.75 97.10157 3902219.0 99.080452 288475.59375 103.953163 275922.6875 110.060089 687547.75 120.044632 845787.5625 122.060181 3036003.75 122.532677 258810.625 124.087479 359618.625 124.432251 262185.0 125.910568 289027.71875 131.048965 344444.1875 134.060074 2787194.5 135.067795 567027.4375 136.0392 21524540.0 136.046616 319699.84375 136.050003 657058.1875 136.075119 498199.8125 138.054581 2695295.75 145.064453 746438.4375 146.059921 25526496.0 146.069275 243410.71875 148.027237 333561.40625 148.039078 6398114.0 148.07547 2967433.25 149.046722 945087.0 150.042755 455972.0625 150.054764 10342905.0 150.063797 169715.984375 153.074158 327072.5625 154.049667 4015798.5 159.067017 908552.0 159.079849 322464.28125 160.075043 1260613.125 162.054626 8765153.0 162.090698 1153980.875 163.062286 2880985.0 164.07045 3270266.75 166.049759 6251649.0 169.100876 272228.1875 172.0755 1866820.5 174.090668 652178.375 175.062454 264082.15625 176.070496 6166826.5 176.106888 625658.8125 184.075607 1182539.75 185.08316 4299260.0 186.090546 1316647.875 186.128174 363638.65625 187.112732 465956.1875 188.107193 1941197.5 190.085098 1287032.375 197.095581 611779.0625 199.098724 539682.5 204.138519 2635905.75 214.122284 40141192.0 232.085159 893933.375 232.132889 155301760.0 232.181671 1069669.25 250.143356 115027616.0 250.198502 810324.625 250.211121 491928.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016349382 PEPMASS=232.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C12H17N5/c1-2-3-4-5-6-7-13-11-10-12(15-8-14-10)17-9-16-11/h3-4,8-9H,2,5-7H2,1H3,(H2,13,14,15,16,17)/b4-3- INCHIAUX=DFEYQOAHOSHPNG-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349382 SCANS=6355 54.563492 33528.613281 55.05265 58817.304688 55.055099 615946.3125 57.10445 35894.191406 58.03772 140937.59375 58.04034 39549.855469 69.070503 146922.609375 79.622177 37662.605469 85.89463 42138.589844 92.551086 171773.28125 97.101463 165925.859375 119.036293 57769.855469 121.051231 42851.683594 135.053345 261369.859375 136.061646 5154008.0 137.04541 49436.820312 148.061584 7686953.5 149.069641 102619.492188 157.057373 48174.347656 158.343689 49548.085938 162.076859 271828.25 163.084885 108796.023438 205.144455 92428.773438 215.128937 275118.78125 232.107101 349673.09375 232.11792 306399.375 232.155273 53754428.0 232.203735 322873.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349383 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(25)13(24)11(8-23)26-17/h3-4,9-11,13-14,17,23-25H,2,5-8H2,1H3,(H,18,19,20)/b4-3-/t11-,13-,14-,17-/m1/s1 INCHIAUX=BIEPKOOWRDDCED-WZLBMUFMSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349383 SCANS=6356 55.054901 10474.055664 62.036819 3372.093262 62.088581 2469.763428 67.009773 2390.163818 67.12355 2633.019043 69.070602 21879.679688 70.508293 2819.69165 72.209534 2355.368164 73.028923 2348.162109 74.08902 2400.462646 75.978127 3458.380859 83.085899 3059.297607 92.550163 4109.537109 95.692307 2373.751953 97.101128 4682.919434 99.044037 9004.568359 110.059738 4293.990234 111.116867 6326.696289 116.892052 2639.674561 117.05484 21482.585938 121.064621 11877.387695 122.060181 31018.207031 126.066467 12732.572266 136.075546 262793.03125 136.084305 4519.060059 136.849533 2932.844971 140.143219 2960.553955 151.096344 7804.693848 152.056549 100346.320312 153.039886 8624.69043 154.158554 11592.269531 155.161987 8087.841797 164.042236 5712.709473 164.056396 234008.890625 164.066742 4249.23291 164.070694 6527.980469 190.085068 4564.804688 201.203995 2690.615723 220.169479 16007.583984 221.176224 6527.631836 222.185287 27521.117188 231.122925 6258.511719 232.133179 3638.528809 232.155075 7006.340332 234.184784 388056.0 248.096542 13425.583984 248.109253 5688.693848 248.150101 1770562.0 248.202835 12668.624023 249.132751 2925.999268 251.25618 9321.728516 308.558655 2844.690918 332.253906 5743.424316 332.294098 90995.382812 364.22226 5047.325195 364.320282 578906.5 364.371765 23517.441406 364.391022 3782.585693 END IONS BEGIN IONS TITLE=CCMSLIB00016349384 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(25)13(24)11(8-23)26-17/h3-4,9-11,13-14,17,23-25H,2,5-8H2,1H3,(H,18,19,20)/b4-3-/t11-,13-,14-,17-/m1/s1 INCHIAUX=BIEPKOOWRDDCED-WZLBMUFMSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349384 SCANS=6357 53.13131 11106.248047 55.05286 29845.695312 55.055099 125608.609375 55.057201 13561.334961 62.036369 59104.601562 62.890919 13170.060547 69.034126 15997.289062 69.070587 41038.601562 69.13903 11478.761719 71.049843 34231.328125 71.82238 13134.170898 73.02919 26609.527344 75.353401 13495.419922 92.547623 24235.359375 92.553917 74683.851562 97.101357 77149.59375 99.044449 102120.078125 110.035667 23244.972656 117.054787 276315.9375 122.06041 22121.597656 126.127373 25227.806641 128.044952 27200.318359 132.036972 14183.49707 135.030594 47392.199219 136.075577 216418.109375 140.143387 27273.310547 151.048843 23395.816406 152.056519 1348146.75 153.040985 96234.289062 154.158905 277173.4375 155.162262 186371.390625 164.056442 3139646.25 166.159195 21295.113281 175.062271 18216.583984 189.076813 30066.101562 190.085068 27067.494141 192.088211 17217.849609 211.224426 21577.806641 222.18634 21978.525391 222.220413 29923.201172 223.224121 36756.257812 231.122406 86458.484375 232.154129 74510.203125 234.184738 366918.625 244.37735 16139.487305 248.081573 62938.191406 248.09726 157829.03125 248.108795 146829.34375 248.150192 23608332.0 248.192917 114549.46875 248.203964 149993.578125 248.218475 50577.53125 249.133392 18896.96875 250.252426 87281.78125 251.256027 223546.3125 332.295715 88894.375 364.320465 502886.46875 364.37561 568947.4375 364.411652 12553.451172 END IONS BEGIN IONS TITLE=CCMSLIB00016349385 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(25)13(24)11(8-23)26-17/h3-4,9-11,13-14,17,23-25H,2,5-8H2,1H3,(H,18,19,20)/b4-3-/t11-,13-,14-,17-/m1/s1 INCHIAUX=BIEPKOOWRDDCED-WZLBMUFMSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349385 SCANS=6358 53.03933 7032.549316 53.440769 5909.85498 54.18465 5844.427734 55.055119 389730.625 55.057831 17947.835938 56.018799 6624.406738 58.037861 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11027.874023 154.049881 8484.618164 154.061005 155475.234375 154.132919 14086.796875 154.158844 1770005.625 155.162323 1186439.375 157.052429 9750.286133 166.024673 19191.96875 166.061325 10564.061523 166.158356 8667.723633 168.041336 13525.536133 171.625061 9482.137695 172.035065 175893.359375 180.077362 19469.113281 184.035065 120376.664062 198.050476 164611.15625 198.068039 13218.677734 205.145142 17502.664062 210.221619 90080.242188 211.224365 117795.875 214.122635 16552.058594 215.128769 23996.929688 220.169189 37596.246094 221.177994 12216.495117 222.12294 18023.796875 222.185486 89990.84375 222.220978 149454.921875 223.224594 249577.34375 224.139053 218180.109375 232.092102 15421.295898 232.106918 84363.585938 232.114899 38990.691406 232.155319 9874695.0 232.20372 58443.152344 234.18486 1186218.0 236.138412 44581.519531 237.239838 10014.500977 244.285919 7949.768066 250.118042 201176.65625 250.143723 71275.382812 250.252411 551571.875 251.255859 1359814.5 268.129059 125532.71875 274.165405 22430.783203 280.128571 29096.330078 320.233002 117020.875 332.294373 216521.5 332.334167 8367.589844 346.236938 27764.810547 364.19696 1526441.25 364.228241 550402.8125 364.320343 1423657.125 364.375458 3130250.0 364.410309 58806.679688 376.667908 9388.311523 END IONS BEGIN IONS TITLE=CCMSLIB00016349386 PEPMASS=364.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H25N5O4/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(25)13(24)11(8-23)26-17/h3-4,9-11,13-14,17,23-25H,2,5-8H2,1H3,(H,18,19,20)/b4-3-/t11-,13-,14-,17-/m1/s1 INCHIAUX=BIEPKOOWRDDCED-WZLBMUFMSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349386 SCANS=6359 51.01292 2230.238037 54.66943 2511.268799 55.05518 23933.263672 56.268318 2955.486328 57.03434 5875.660156 57.070789 5767.135254 58.03817 7515.65625 58.065701 2956.238281 58.231918 2803.193848 69.067131 5736.536133 69.070641 84215.539062 71.086433 3771.665283 79.592743 2948.46582 83.086143 9664.055664 83.594711 3269.604736 85.028877 6603.681152 87.601677 3393.545166 91.078613 3502.177002 92.553574 9150.165039 97.101334 18145.626953 110.060463 15851.933594 111.116821 18915.783203 115.039146 9208.134766 115.111961 4674.598633 121.064407 4815.995117 122.060066 88703.859375 123.063583 4163.678223 126.12809 7888.375488 128.045364 8277.135742 133.049484 7943.887695 136.062546 34953.980469 136.075546 792758.8125 140.04509 11018.868164 140.143326 13942.400391 141.146561 4490.747559 143.144211 3253.919434 148.061478 58228.367188 150.090576 5629.651367 154.061172 7690.02002 154.158722 80953.640625 155.162354 52625.648438 164.133392 4577.485352 172.0354 10234.087891 174.057846 9383.414062 178.479477 3138.933594 180.460815 2795.557373 184.035202 9490.225586 198.050415 8136.154297 205.14386 5994.040527 210.221283 4438.070312 211.22319 3207.291504 215.128815 9936.46582 220.169189 44161.777344 221.177597 21727.574219 222.185074 88119.460938 222.219635 5238.083496 223.224365 12127.916016 224.13858 10379.230469 232.155289 3063292.5 232.203262 23348.287109 232.216614 6935.425781 233.171555 4744.622559 234.184814 1138731.125 234.232986 8835.243164 236.137375 3122.920898 246.183762 3801.538818 250.117584 9348.895508 250.141907 4187.023926 250.252701 31762.693359 250.61232 3601.724609 251.187134 5337.513184 251.255829 77044.078125 268.126556 4725.100586 274.164917 6968.481934 320.231781 4000.397705 332.293945 234048.96875 364.196167 839732.875 364.320312 1638167.375 364.372498 171686.171875 364.415375 13482.624023 END IONS BEGIN IONS TITLE=CCMSLIB00016349387 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO/c1-2-3-4-5-6-11-14-12-7-9-13(15)10-8-12/h3-4,7-10,14-15H,2,5-6,11H2,1H3/b4-3- INCHIAUX=JIINOJJDRKEJSU-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349387 SCANS=6360 54.024181 2250.359619 55.055099 128869.476562 55.05785 4954.660645 60.000759 1970.408569 69.067108 4065.657959 69.070587 44746.21875 85.161346 2012.72168 92.549149 4154.033203 92.555023 4806.644531 94.065781 2430.906494 95.049698 5916.545898 97.101562 106487.976562 109.052406 23328.914062 109.09333 3922.966797 110.06031 228340.34375 122.060112 522766.46875 122.078659 3853.570557 123.108818 28095.972656 131.693802 2138.076172 136.075714 26934.095703 162.090332 4320.112305 164.106354 2839.424561 164.613083 2084.705322 165.130219 6714.025879 177.114578 6813.821289 179.146515 3662.343506 188.106567 4786.512207 206.079254 3628.608887 206.115326 6882.349121 206.12149 11789.616211 206.153702 1265232.75 206.192886 7991.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016349388 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO/c1-2-3-4-5-6-11-14-12-7-9-13(15)10-8-12/h3-4,7-10,14-15H,2,5-6,11H2,1H3/b4-3- INCHIAUX=JIINOJJDRKEJSU-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:5045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349388 SCANS=6361 51.227539 1557.883057 55.055031 2582.328613 62.37851 1547.673462 71.258797 1660.376831 75.821404 1692.475586 91.05481 1891.472656 92.549294 2474.501465 92.554253 2385.5 97.101501 2608.459229 106.203644 1656.459229 109.064949 1935.004028 110.060204 3689.512451 122.060097 10273.362305 122.071091 3117.13208 134.088455 4199.647461 136.075546 140930.328125 136.091141 2665.864746 136.103745 13872.427734 147.116791 2051.864014 148.075729 4324.343262 150.091431 5124.974609 162.091187 8351.304688 164.107758 3706.324463 165.130234 44899.789062 167.129028 7396.537109 175.111084 2032.822266 177.111053 2006.843506 179.145813 57357.953125 188.107208 2308.619385 191.129944 14538.787109 202.81282 1786.606079 206.081223 6218.162109 206.117859 17235.246094 206.153671 450862.9375 206.18985 14395.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016349389 PEPMASS=462.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C23H31N3O5S/c1-4-5-6-7-8-13-24-16(14-9-11-15(27)12-10-14)19(28)25-17-20(29)26-18(22(30)31)23(2,3)32-21(17)26/h5-6,9-12,16-18,21,24,27H,4,7-8,13H2,1-3H3,(H,25,28)(H,30,31)/b6-5-/t16?,17-,18+,21-/m1/s1 INCHIAUX=RGGZNRKZDICSLP-IKLNBYKXSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349389 SCANS=6362 51.35379 128500.46875 51.356049 282377.5 55.055069 760034.1875 59.986351 50688.230469 62.34523 60827.949219 69.070511 330745.71875 70.065804 819062.6875 77.741211 56459.761719 82.324272 63269.988281 86.006416 198735.015625 89.215477 80348.390625 92.55175 256552.609375 96.044777 208201.59375 97.10157 2023198.875 101.791672 66084.65625 107.049393 296325.96875 110.060532 109311.273438 111.786324 60876.535156 112.112358 73516.0 114.00103 17337472.0 114.037453 291770.78125 114.055153 242585.546875 114.127922 26557766.0 114.144333 156949.3125 116.071037 145838.890625 122.060043 215368.0625 128.070953 199095.40625 134.05014 143777.453125 134.059937 2146820.5 137.005417 707849.6875 137.070786 266593.09375 139.021057 209236.671875 139.086334 76353.085938 142.031815 69787.710938 142.049469 99925.367188 146.061035 82802.515625 160.042236 1655733.5 160.203003 72579.0 160.215912 73016.078125 162.054779 555262.0 163.020981 229946.40625 165.03685 111159.140625 165.065704 1559104.875 166.032837 117308.8125 167.081802 192110.203125 174.055649 100924.664062 178.031403 447959.34375 180.047409 1976665.75 183.060135 60448.769531 183.076385 205409.25 185.092178 132606.34375 187.053635 94873.039062 188.107605 69751.726562 190.049713 954466.1875 193.060394 869073.75 194.02652 78983.867188 202.159775 128832.445312 206.026978 308969.625 208.026611 73084.640625 208.042389 6013654.5 209.038361 118856.242188 210.022812 69382.4375 211.054993 75719.828125 211.071045 2384317.25 215.04866 205692.140625 216.101669 428327.65625 218.132111 125314.171875 218.153687 3674213.75 222.045563 180408.390625 227.046539 107408.117188 234.021408 1126599.5 255.043854 246493.25 275.084045 443300.96875 277.099823 329674.40625 303.079712 264139.53125 305.094971 588522.0625 321.089661 999818.0625 349.084991 1954235.875 462.204834 6390046.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349390 PEPMASS=462.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C23H31N3O5S/c1-4-5-6-7-8-13-24-16(14-9-11-15(27)12-10-14)19(28)25-17-20(29)26-18(22(30)31)23(2,3)32-21(17)26/h5-6,9-12,16-18,21,24,27H,4,7-8,13H2,1-3H3,(H,25,28)(H,30,31)/b6-5-/t16?,17-,18+,21-/m1/s1 INCHIAUX=RGGZNRKZDICSLP-IKLNBYKXSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349390 SCANS=6363 51.35606 309052.96875 55.05262 69104.210938 55.05508 794031.3125 62.44912 49710.324219 69.070503 209708.125 70.029167 56712.382812 70.065826 777401.5625 86.006393 98833.867188 90.318428 62460.9375 92.548897 158311.015625 96.044823 178231.546875 97.101601 2038710.25 98.061119 72535.429688 106.066017 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75941.632812 215.048401 282923.1875 216.101669 342813.4375 218.132034 111747.796875 218.153656 3766305.75 220.097549 96073.75 222.045807 71701.109375 225.97226 70021.367188 226.269409 64943.511719 227.047836 92142.109375 234.021637 1194495.125 249.105957 101567.195312 255.043335 247595.6875 275.083832 475105.3125 277.100769 358213.0 303.078339 347880.03125 305.095459 593260.5625 321.090302 871865.5625 349.084595 1706595.375 418.255341 67504.867188 462.205078 5542493.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349391 PEPMASS=444.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H26N5O7P/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(29-17)8-28-30(25,26)27/h3-4,9-11,13-14,17,23-24H,2,5-8H2,1H3,(H,18,19,20)(H2,25,26,27)/b4-3-/t11-,13-,14-,17-/m1/s1 INCHIAUX=PLRQBVFMVNDALF-WZLBMUFMSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349391 SCANS=6364 55.052601 6678.771973 55.05529 26046.669922 58.037682 23092.919922 63.038311 3678.159912 69.070686 7969.288086 85.354523 3964.340576 88.50769 4242.350586 90.976952 7540.286133 92.550194 23708.96875 97.02314 7192.753906 97.028816 125293.398438 97.101097 13172.637695 104.992157 4889.03125 106.040382 5014.033691 112.788254 3660.192139 119.03595 4605.38916 120.043663 6182.770508 121.050911 5841.535645 135.054413 13034.160156 136.050903 6416.879395 136.061615 245390.796875 136.07016 4265.605469 136.072327 7735.670898 137.820984 4153.719727 148.049377 10864.463867 148.061508 365447.40625 148.073959 8079.6875 149.069611 10865.977539 162.076813 13554.795898 172.97937 9468.193359 174.038315 11989.642578 196.020447 19204.699219 198.02623 5420.535645 205.144882 6052.036621 215.12886 23126.722656 226.952179 5488.195801 232.064636 13545.769531 232.092682 25665.628906 232.106689 76015.125 232.117676 50388.824219 232.155228 11451451.0 232.193344 68987.328125 232.203506 73725.445312 232.217514 27431.039062 232.259354 13371.863281 240.966034 5560.780762 274.165955 17977.423828 328.06134 15928.15332 328.176727 13634.251953 329.064667 5357.232422 330.067017 37836.726562 346.186584 40462.574219 443.359344 5034.260742 444.1633 1085624.0 444.333435 5911.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016349392 PEPMASS=466.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H26N5O7P/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(29-17)8-28-30(25,26)27/h3-4,9-11,13-14,17,23-24H,2,5-8H2,1H3,(H,18,19,20)(H2,25,26,27)/b4-3-/t11-,13-,14-,17-/m1/s1 INCHIAUX=PLRQBVFMVNDALF-WZLBMUFMSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349392 SCANS=6365 51.79121 5432.780273 51.793839 55809.355469 56.15292 3068.230957 63.533329 6918.591309 73.713829 3232.317871 92.553528 13275.754883 97.028831 69275.023438 97.035027 3410.072754 105.28186 3271.640381 115.945396 3300.045166 119.010437 541456.0625 120.966179 757282.8125 121.666359 3182.168457 131.794632 3243.846191 136.061401 21889.169922 137.020813 8125.387695 137.751907 3517.743652 138.976852 13473.77832 148.061584 29401.128906 161.993164 6500.583984 162.127411 13842.55957 175.984222 26317.322266 180.850723 3688.064697 190.159653 4001.883789 196.020508 55567.617188 197.022797 14083.139648 198.025009 8636.603516 215.130722 4564.050293 216.987534 29755.869141 232.137344 16876.814453 232.155258 1022488.4375 234.997406 506934.53125 253.006256 17469.326172 254.081375 23045.710938 254.13707 3294340.75 254.19281 18348.671875 272.147614 12010.004883 276.023499 11091.265625 295.161652 21947.269531 328.061584 33141.027344 328.176117 8886.024414 329.064362 12889.900391 330.066803 79879.414062 334.103485 11984.207031 346.186646 931564.75 364.196716 61388.546875 368.16861 27317.765625 386.179596 46959.972656 466.145447 1064601.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349393 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H31N3O4S/c1-4-5-6-7-11-14-24-16(15-12-9-8-10-13-15)19(27)25-17-20(28)26-18(22(29)30)23(2,3)31-21(17)26/h5-6,8-10,12-13,16-18,21,24H,4,7,11,14H2,1-3H3,(H,25,27)(H,29,30)/b6-5-/t16-,17-,18+,21-/m1/s1 INCHIAUX=ULKUIFUMVQKKNE-UJHCBZRKSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349393 SCANS=6366 50.539021 550985.4375 54.758469 209320.5 55.054939 2115074.0 55.05706 209432.375 63.536861 225277.421875 69.070641 682815.25 70.065712 1123493.625 74.582123 232083.96875 74.810883 240650.75 91.05468 11245402.0 92.551353 1509295.0 95.085854 1670272.375 96.044456 491955.6875 97.101562 3153019.25 99.044327 338544.4375 104.050346 292780.46875 106.058762 302111.5625 106.065483 4001287.75 111.550072 253797.671875 112.112381 1178776.25 114.00106 5582694.5 114.037109 946387.9375 114.055367 487766.375 114.127907 27191420.0 114.134567 411126.3125 117.069908 1447215.5 118.065338 5480419.5 119.048264 261122.65625 120.080872 23767410.0 120.08812 326297.15625 121.010658 1105742.875 122.059723 307746.9375 128.053009 314510.375 128.06987 253763.921875 129.069687 565022.5625 130.065033 591873.875 131.085464 924784.3125 131.984116 239531.734375 132.080627 382373.96875 137.070801 858563.1875 143.085251 609826.5625 146.059814 1945706.0 146.915222 244832.40625 147.025909 595957.75 159.104172 391804.46875 160.042374 5864625.5 160.111771 4812479.5 162.036621 485952.65625 164.052597 6163702.5 165.065872 2301344.5 167.081009 514252.28125 174.054779 21713152.0 178.032196 376566.25 179.678955 267887.53125 185.132309 360977.71875 187.053375 674804.5625 190.032227 688209.5625 192.047592 12437587.0 193.060699 1465169.375 202.119431 2157317.25 202.127777 1682274.125 202.158737 275701952.0 202.190292 1445911.375 202.197754 2016762.0 202.209274 624460.9375 202.232132 442724.125 206.0513 521303.375 206.334793 276448.8125 211.070541 2395790.75 218.026917 856687.5625 230.153961 403277.34375 236.037201 496052.28125 240.478607 282100.03125 247.179672 268006.75 259.089386 941735.5625 287.17569 1148546.625 289.099274 346823.90625 297.259827 279350.625 305.096558 1331720.125 446.210022 92191096.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349394 PEPMASS=446.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H31N3O4S/c1-4-5-6-7-11-14-24-16(15-12-9-8-10-13-15)19(27)25-17-20(28)26-18(22(29)30)23(2,3)31-21(17)26/h5-6,8-10,12-13,16-18,21,24H,4,7,11,14H2,1-3H3,(H,25,27)(H,29,30)/b6-5-/t16-,17-,18+,21-/m1/s1 INCHIAUX=ULKUIFUMVQKKNE-UJHCBZRKSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349394 SCANS=6367 50.538841 221717.484375 51.570309 56159.4375 55.05505 702235.1875 56.983341 63221.6875 69.07058 235659.421875 70.065826 462785.28125 89.781677 63929.5 91.05471 3879486.75 91.059273 52790.910156 92.552063 221488.953125 95.085838 707009.3125 96.044868 116507.171875 97.101601 1007725.625 97.847954 62372.546875 99.044388 74708.5 104.050453 96822.96875 105.07029 109730.492188 106.065353 1404655.75 108.181137 60505.566406 109.398117 80237.25 110.096962 139634.9375 112.112251 260646.9375 114.000999 1923105.25 114.037613 366949.875 114.054787 83660.710938 114.127907 9433923.0 117.069832 511880.3125 118.056877 77446.398438 118.065338 1720721.375 119.049507 74746.398438 120.08091 8448987.0 120.090919 79977.296875 120.093269 111918.28125 121.01059 478581.75 122.059464 69041.03125 122.170128 73968.03125 125.863167 71786.804688 128.052567 87251.4375 128.070419 118684.015625 129.069519 194594.9375 130.065018 109955.101562 131.085449 251209.609375 132.081177 142120.515625 137.070648 347571.6875 143.08551 216819.5625 146.059692 692391.375 147.025864 205104.484375 150.037643 129455.53125 160.032593 44710.214844 160.042435 2297712.0 160.111862 1544261.25 162.036636 134671.390625 164.052567 1972869.25 165.065445 954722.1875 174.054794 7212955.0 178.031616 139773.53125 187.052628 175639.015625 190.032013 123505.914062 192.029785 148308.734375 192.047546 4038759.0 193.060333 476958.78125 202.085587 120536.351562 202.108536 212434.90625 202.119522 721726.875 202.12767 510880.65625 202.158768 91611840.0 202.190201 495682.03125 202.197952 625150.4375 202.209305 204087.03125 206.051285 81644.390625 211.071228 782274.3125 215.04863 132433.71875 218.026398 181985.796875 230.153793 182259.59375 236.036819 91053.257812 243.227722 77347.898438 259.090057 374312.125 261.106079 104163.554688 287.174713 204821.515625 289.101166 100473.929688 305.094666 386425.59375 342.51889 70225.523438 360.694611 76837.976562 446.210114 31651314.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349395 PEPMASS=220.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(OC)cc1 INCHI=InChI=1S/C14H21NO/c1-3-4-5-6-7-12-15-13-8-10-14(16-2)11-9-13/h4-5,8-11,15H,3,6-7,12H2,1-2H3/b5-4- INCHIAUX=OHUUBAQZQNGDPV-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349395 SCANS=6368 53.193821 12308.6875 55.041592 32278.189453 55.05508 99282.828125 69.070534 55342.410156 79.063904 13321.116211 92.55159 22943.935547 94.065567 137825.328125 97.101509 48286.617188 102.424438 12372.819336 107.048729 14982.037109 109.052353 41449.53125 110.060364 30608.654297 116.022003 16975.408203 119.086067 14921.783203 122.024948 16781.105469 122.041557 75529.257812 122.045952 39665.875 122.060097 10948079.0 122.078217 79489.65625 123.067871 310427.6875 124.075722 411337.03125 133.064789 64618.054688 136.075531 502014.78125 147.080475 112500.898438 150.091187 271479.25 161.095963 132966.390625 164.106354 85677.734375 175.148148 20934.091797 176.1064 44380.261719 177.109695 96596.984375 178.12236 48069.894531 185.132431 18717.404297 188.243011 15706.095703 202.121933 15321.519531 203.143005 162046.515625 205.146164 28293.832031 220.125137 73060.554688 220.169266 11673365.0 220.204514 55847.097656 220.21376 83091.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016349396 PEPMASS=220.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(OC)cc1 INCHI=InChI=1S/C14H21NO/c1-3-4-5-6-7-12-15-13-8-10-14(16-2)11-9-13/h4-5,8-11,15H,3,6-7,12H2,1-2H3/b5-4- INCHIAUX=OHUUBAQZQNGDPV-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:2428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349396 SCANS=6369 55.041729 3187.870605 56.39254 1755.72644 76.268593 1781.618896 77.039459 1859.697632 79.274147 2175.333984 83.049744 2607.004395 94.065552 7987.322754 110.060303 2842.597656 111.044296 24489.472656 114.678284 2030.926392 116.788567 2585.881104 122.024239 2140.744629 122.060127 888631.1875 122.078339 6473.356445 132.080826 2527.460938 136.075943 11321.675781 136.103516 17727.677734 147.080292 7816.51709 150.091293 25991.648438 161.096298 10794.49707 164.10675 7720.010742 176.106674 3163.597412 177.109787 5910.33252 177.674805 2267.387939 178.121628 3668.235596 179.14592 65162.300781 185.081772 1921.202148 202.087891 2712.875 203.142929 20005.908203 220.084839 3427.140137 220.134445 13604.433594 220.169327 1235128.5 220.196304 3703.311523 220.204773 21449.822266 END IONS BEGIN IONS TITLE=CCMSLIB00016349397 PEPMASS=220.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(OC)cc1 INCHI=InChI=1S/C14H21NO/c1-3-4-5-6-7-12-15-13-8-10-14(16-2)11-9-13/h4-5,8-11,15H,3,6-7,12H2,1-2H3/b5-4- INCHIAUX=OHUUBAQZQNGDPV-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:1614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349397 SCANS=6370 61.90366 1471.115234 71.982727 2262.594727 73.762337 1715.676514 74.586143 1943.18042 77.051048 1627.564331 85.018723 2623.833008 90.97718 3488.023438 91.674049 1771.063965 92.548019 3994.029053 92.554573 6640.150879 111.044083 3174.14209 114.900833 1742.015137 122.060089 164472.015625 136.075699 2575.27832 136.103668 3966.260498 150.090942 6506.268555 157.098923 2274.266357 161.096054 2395.014893 179.14624 14491.487305 180.509644 1958.906128 181.130539 5755.120117 203.142563 2003.02417 217.876968 2142.167969 220.106964 12432.422852 220.16925 169697.984375 220.204544 5696.720703 228.152161 1886.214355 232.407669 1899.943115 END IONS BEGIN IONS TITLE=CCMSLIB00016349398 PEPMASS=340.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C16H25N3O5/c1-2-3-4-5-6-8-17-12-7-9-19(16(23)18-12)15-14(22)13(21)11(10-20)24-15/h3-4,7,9,11,13-15,20-22H,2,5-6,8,10H2,1H3,(H,17,18,23)/b4-3-/t11-,13-,14-,15-/m1/s1 INCHIAUX=JAIXVRVKCWZBPP-WSTFHYEYSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:972 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349398 SCANS=6371 51.294079 1856.188354 52.03532 2876.949951 53.736351 2160.419678 55.055019 15889.139648 55.657089 2235.56543 56.51651 2197.364014 63.699329 2179.592529 69.070602 5170.274414 92.551697 6488.083496 97.101349 8017.884766 109.253143 2109.435059 112.050774 74293.164062 124.050537 50665.722656 160.078476 17240.982422 166.15892 3145.493408 167.110367 2975.811523 208.103119 14102.978516 208.111542 10019.503906 208.144119 1936072.0 208.184708 13562.014648 208.19635 5237.567383 227.184616 2860.964844 244.104324 6031.012207 297.923035 2449.836914 309.156342 6858.20459 340.15271 6335.740234 340.196198 55818.429688 340.262848 8571.738281 340.334076 5291.171387 350.045532 2862.311279 END IONS BEGIN IONS TITLE=CCMSLIB00016349399 PEPMASS=340.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C16H25N3O5/c1-2-3-4-5-6-8-17-12-7-9-19(16(23)18-12)15-14(22)13(21)11(10-20)24-15/h3-4,7,9,11,13-15,20-22H,2,5-6,8,10H2,1H3,(H,17,18,23)/b4-3-/t11-,13-,14-,15-/m1/s1 INCHIAUX=JAIXVRVKCWZBPP-WSTFHYEYSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349399 SCANS=6372 52.035099 14670.412109 52.037289 4864.047363 52.33823 3719.003418 55.055038 41849.269531 55.05751 5911.118164 69.07061 11359.40625 95.442001 4602.274414 96.636803 4594.820312 97.101517 22117.021484 99.106613 4084.433594 112.050797 224636.546875 112.058884 9644.386719 116.959747 4755.227051 124.050613 131537.953125 126.747803 4969.998047 208.057724 8283.338867 208.06749 4307.481445 208.091537 14817.933594 208.103195 41615.828125 208.111618 29445.351562 208.14418 5786272.0 208.176926 36755.320312 208.184998 44787.898438 208.196869 11430.200195 227.184006 7779.67627 340.187988 21560.048828 340.260742 19889.958984 END IONS BEGIN IONS TITLE=CCMSLIB00016349400 PEPMASS=208.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1cc[nH]c(=O)n1 INCHI=InChI=1S/C11H17N3O/c1-2-3-4-5-6-8-12-10-7-9-13-11(15)14-10/h3-4,7,9H,2,5-6,8H2,1H3,(H2,12,13,14,15)/b4-3- INCHIAUX=KDBHEMJVAJOJPA-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349400 SCANS=6373 52.035191 9963.130859 53.039551 2695.838135 55.055099 146973.78125 55.057049 2527.692871 55.057831 3128.663818 55.059052 3777.678711 63.685921 2404.701172 65.412514 2374.952881 69.070557 36247.480469 73.440651 3164.081787 75.889549 2773.49585 90.939247 3102.409912 92.551727 20319.183594 92.843018 2835.068359 95.024529 4074.129639 97.101562 59774.753906 112.050781 638441.8125 122.060173 13490.620117 124.050613 376927.4375 124.0756 4631.103027 125.058762 4331.229492 126.127518 6628.049805 138.066101 10750.075195 142.060959 6506.398926 144.665649 2875.533691 145.756073 3330.928223 152.081619 8432.985352 166.097794 5139.073242 190.122406 52068.519531 208.068817 4641.668457 208.091766 13599.666016 208.102921 28567.103516 208.144333 4133997.25 208.177048 19836.923828 208.185364 27689.236328 208.20723 21146.53125 220.130768 3238.557861 END IONS BEGIN IONS TITLE=CCMSLIB00016349401 PEPMASS=460.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C17H26N5O8P/c1-2-3-4-5-6-7-18-17-20-14-11(15(25)21-17)19-9-22(14)16-13(24)12(23)10(30-16)8-29-31(26,27)28/h3-4,9-10,12-13,16,23-24H,2,5-8H2,1H3,(H2,26,27,28)(H2,18,20,21,25)/b4-3-/t10-,12-,13-,16-/m1/s1 INCHIAUX=FEFPYYPQNVSMTE-LNNUBQDUSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349401 SCANS=6374 55.055092 78358.882812 55.057129 8253.75 58.951019 8573.041016 60.43832 7586.192383 62.03635 46459.359375 63.233261 9696.180664 69.070618 16288.360352 92.549919 16580.267578 93.636627 11094.256836 97.028816 351135.21875 97.10154 47501.265625 108.030167 10960.558594 114.127258 11472.667969 135.029633 52750.152344 151.049332 14325.476562 152.056534 1036304.5 153.040436 72156.710938 164.056427 2392415.75 178.071945 17410.833984 189.075974 19495.664062 190.085449 17383.283203 226.950821 12497.298828 231.122955 88438.984375 248.036484 22461.853516 248.066116 23538.953125 248.08165 50196.367188 248.096695 142658.34375 248.108032 88093.671875 248.150208 20093364.0 248.192764 123854.132812 248.203461 137864.171875 248.219101 48763.871094 248.248901 22563.330078 249.133438 26266.619141 396.184021 11838.507812 460.157837 119709.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016349402 PEPMASS=482.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C17H26N5O8P/c1-2-3-4-5-6-7-18-17-20-14-11(15(25)21-17)19-9-22(14)16-13(24)12(23)10(30-16)8-29-31(26,27)28/h3-4,9-10,12-13,16,23-24H,2,5-8H2,1H3,(H2,26,27,28)(H2,18,20,21,25)/b4-3-/t10-,12-,13-,16-/m1/s1 INCHIAUX=FEFPYYPQNVSMTE-LNNUBQDUSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349402 SCANS=6375 51.176121 2142.585693 53.57093 9757.264648 56.449718 2631.095947 62.514198 2164.111328 63.304859 2256.632568 68.050453 2682.998291 72.439537 2460.131836 74.882332 2240.091553 79.100883 2368.34668 81.580132 3166.737061 92.552658 7864.450684 119.002777 4506.673828 119.010468 58714.257812 120.966202 82526.648438 164.056702 4021.664307 206.127502 3073.875977 234.997437 38101.984375 248.15033 16027.436523 250.564697 3068.654053 270.132019 730230.4375 402.174042 19426.201172 482.069397 5887.441895 482.140381 177865.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016349403 PEPMASS=248.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O/c1-2-3-4-5-6-7-13-12-16-10-9(11(18)17-12)14-8-15-10/h3-4,8H,2,5-7H2,1H3,(H3,13,14,15,16,17,18)/b4-3- INCHIAUX=UFMHUHHWMIGHLN-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349403 SCANS=6376 50.43325 1882.698975 53.52689 2335.958496 53.84499 2157.586914 55.055119 87455.101562 55.0578 4782.805176 57.236019 2211.418701 58.45594 2241.322021 62.036411 9584.224609 62.03928 2704.018311 69.070587 24362.970703 92.547997 6635.356934 92.554611 9965.800781 95.085808 5644.07666 97.101486 28471.164062 98.024597 2504.29834 107.049248 5896.771973 110.035431 9706.363281 114.127701 13950.279297 124.087082 29266.882812 125.083023 2299.432617 125.09066 19795.417969 128.04541 17481.777344 135.029922 28592.660156 135.043701 21514.544922 136.061432 4982.114258 140.045395 3839.046631 149.059387 6676.470703 150.090836 6882.355469 151.049088 7789.77832 152.056503 765533.3125 153.040527 129666.375 161.059204 9656.051758 162.066971 6063.395508 162.09021 2953.337646 164.027802 12479.990234 164.033325 7557.857422 164.056412 1653651.25 164.084976 12053.345703 164.108704 4628.237793 167.491669 2706.6604 175.061371 6705.750977 176.068939 3177.224121 176.106735 53713.082031 178.071716 11355.310547 178.087097 3047.942383 178.122421 49570.804688 189.07692 35893.496094 190.085007 19931.548828 192.087479 5049.09375 202.158249 12621.116211 203.128677 5518.959961 205.145798 121537.414062 205.160385 2034.768677 206.103363 6328.405762 206.153763 7949.312988 216.09993 3431.842773 219.156342 21016.205078 231.12146 50430.894531 231.141846 4127.354004 246.134064 5666.737793 248.037003 4790.276855 248.080978 10524.586914 248.096436 26811.083984 248.15004 4079207.5 248.200806 211201.09375 248.220154 6055.506836 248.234238 3552.4021 248.248627 5040.782227 249.134354 16911.326172 END IONS BEGIN IONS TITLE=CCMSLIB00016349404 PEPMASS=248.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O/c1-2-3-4-5-6-7-13-12-16-10-9(11(18)17-12)14-8-15-10/h3-4,8H,2,5-7H2,1H3,(H3,13,14,15,16,17,18)/b4-3- INCHIAUX=UFMHUHHWMIGHLN-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349404 SCANS=6377 52.448292 2710.375 53.80431 2639.239746 54.283791 2958.21167 55.052681 4254.398926 55.05508 66244.421875 60.415958 3431.020508 62.036949 3616.62085 62.040199 5627.941406 67.055099 5310.937988 69.070518 23987.152344 70.065788 6605.413574 71.801163 2804.658936 77.039261 3278.952148 77.845367 2750.006592 79.054817 69671.328125 79.059097 5571.867676 81.070763 2870.682373 84.081421 3560.565918 91.054733 45151.179688 92.550743 11369.448242 95.049522 19332.369141 95.085762 22108.146484 96.080833 4379.760254 96.477814 3180.513184 97.101547 83828.3125 98.780052 3560.158691 106.065437 23460.300781 107.043503 4011.673584 107.049377 286585.8125 112.104347 5623.645996 112.112289 148291.5 114.127907 456524.75 117.070061 6885.208008 118.065033 26514.820312 118.882912 3509.921631 120.080887 95968.257812 124.11274 3212.710449 126.127724 39571.269531 128.04567 5178.112305 131.085175 5066.769043 132.40065 3169.471191 135.022461 10658.068359 135.02803 8376.154297 135.036224 30996.453125 135.04393 1465794.125 135.065277 10388.836914 136.075455 18608.636719 143.08548 7538.440918 149.05957 9110.886719 150.09111 20495.507812 151.049316 3308.094482 152.056641 219712.765625 152.070099 25261.484375 153.04068 27625.652344 153.054596 11716.704102 160.111725 18019.986328 161.059952 15322.322266 162.054855 5092.8125 162.067429 6471.396973 162.091583 7998.149902 163.075958 4731.449707 164.056686 452044.53125 164.070328 77638.6875 164.107086 3983.503174 174.054718 7225.914062 175.061371 4090.57373 175.075607 6365.027832 176.070724 6171.21875 176.091156 7222.751953 176.10672 138186.84375 178.122375 125180.210938 189.077286 12562.110352 190.08548 6302.959473 190.123138 4187.851562 202.144348 21139.189453 202.158737 1009176.6875 204.137497 3386.883057 205.145874 305223.34375 206.152618 19662.685547 218.153091 7443.137207 219.156921 49062.5 220.168732 5114.475586 230.117142 36162.542969 231.141373 17713.369141 233.178558 3826.879883 248.081329 7323.160645 248.096451 14641.928711 248.109009 17599.681641 248.148132 570310.625 248.164429 1461636.375 248.201172 419237.03125 248.233688 5786.182617 248.239273 6493.331055 249.134506 5202.894043 END IONS BEGIN IONS TITLE=CCMSLIB00016349405 PEPMASS=380.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C17H25N5O5/c1-2-3-4-5-6-7-18-17-20-14-11(15(26)21-17)19-9-22(14)16-13(25)12(24)10(8-23)27-16/h3-4,9-10,12-13,16,23-25H,2,5-8H2,1H3,(H2,18,20,21,26)/b4-3-/t10-,12-,13-,16-/m1/s1 INCHIAUX=RUZZRSNPNQXGRQ-LNNUBQDUSA-N PUBMED=cis-4-heptenal_Amine_batch4_P4_C12.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349405 SCANS=6378 55.030361 18151.576172 55.052792 35086.007812 55.055069 344531.5 55.057411 45403.855469 56.249611 23112.746094 61.561291 18647.328125 62.036449 165933.359375 68.805382 17092.589844 69.067673 21650.482422 69.070503 113470.445312 71.013687 21601.378906 73.641006 24741.378906 84.161499 20403.880859 85.028587 54669.101562 92.549103 38947.964844 92.554733 51736.15625 97.101608 243535.96875 110.035652 46549.273438 115.039467 41678.554688 128.04541 49431.386719 133.049332 75402.234375 135.029633 235470.328125 151.049332 47086.058594 152.056473 4358974.5 153.040588 308811.8125 164.056396 10023038.0 164.085068 75893.6875 178.072128 52424.660156 189.076584 88223.929688 190.085236 72660.382812 203.12944 30920.890625 206.104996 37933.449219 231.123245 332727.90625 248.049561 93116.742188 248.081528 199856.359375 248.09671 533925.0 248.108658 399028.9375 248.150146 77943456.0 248.192764 461318.75 248.203522 555588.5 248.219467 162612.875 248.234436 110131.257812 248.2659 48886.527344 249.133255 53897.757812 250.048096 26360.324219 380.192902 121615.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016349406 PEPMASS=290.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNc1ccc(O)cc1 INCHI=InChI=1S/C19H31NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-20-18-13-15-19(21)16-14-18/h11-16,20-21H,2-10,17H2,1H3 INCHIAUX=AYDKXHGIVZLDHV-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch4_P4_D1.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349406 SCANS=6379 58.293381 15822.162109 63.81271 13145.227539 67.362747 10704.009766 69.07029 15217.214844 71.900459 10528.118164 72.560242 35050.738281 72.564041 17138.689453 83.473396 12968.337891 92.552383 50662.214844 95.08567 22207.380859 95.302094 11880.773438 123.067711 19198.25 136.075668 383162.90625 137.082779 15707.472656 148.075226 87495.960938 150.091202 107227.0 160.077515 144223.6875 161.082916 29296.580078 161.119659 16045.946289 162.091614 20657.443359 163.099289 101446.609375 164.143066 37870.007812 176.107162 192860.3125 177.114975 54975.335938 178.12233 286889.0 179.130249 401392.65625 180.138367 146741.515625 181.139542 24603.083984 186.095078 15487.050781 190.122452 5783351.0 190.157684 36210.863281 192.138092 5418699.0 204.138428 207644.71875 205.141754 48299.488281 216.175461 20758.921875 218.15448 35952.226562 226.404739 14728.945312 232.169113 95485.140625 233.128799 47568.117188 233.177139 7417049.5 233.21431 25763.878906 233.225662 57962.203125 234.184906 576306.0625 246.184662 168715.34375 247.161591 22378.955078 247.188232 841748.25 259.22821 22969.402344 273.126373 29682.097656 275.224121 15774.107422 290.122375 22613.126953 290.180054 84881.007812 290.194366 82516.148438 290.247345 15859026.0 290.315155 87670.898438 290.392883 20528.427734 END IONS BEGIN IONS TITLE=CCMSLIB00016349407 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-2-3-4-6-16(21)7-5-12-19-15-10-8-14(9-11-15)18(24)20-13-17(22)23/h5,7-11,16,19,21H,2-4,6,12-13H2,1H3,(H,20,24)(H,22,23)/b7-5+ INCHIAUX=FWOJXBQMBFWOBE-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349407 SCANS=6380 50.781799 4589.676758 51.024059 4606.989258 51.404949 4378.043457 52.33395 6468.637695 55.055141 15679.512695 60.637741 6857.669434 65.036247 5839.663574 65.040077 8772.988281 65.224426 5671.938965 67.055077 29118.158203 69.070709 7072.335449 71.086197 20507.861328 80.807228 5423.22168 81.070488 49227.441406 92.55072 7444.823242 94.065376 6692.076172 97.10144 7828.90332 99.080879 20307.486328 106.065598 57595.257812 111.437103 7213.123047 117.057137 7883.043457 118.065331 75117.242188 119.038147 5635.504883 119.086472 6518.568359 120.044518 639867.9375 120.081047 19766.421875 123.116966 12406.720703 132.080765 102930.296875 132.100845 6194.500977 146.059937 124385.875 146.096024 40915.203125 150.055435 12743.952148 158.059952 21267.283203 160.075409 13673.082031 168.068802 9875.517578 195.075989 14324.916016 205.060532 17021.859375 207.076218 129546.820312 214.161774 8679.510742 216.174438 794304.5 221.092499 9761.491211 233.091324 49193.613281 242.153519 663110.3125 247.10762 30062.115234 260.107239 32960.890625 260.164154 5136867.5 271.180695 8947.169922 317.185364 832027.8125 335.227264 15146.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016349408 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-2-3-4-6-16(21)7-5-12-19-15-10-8-14(9-11-15)18(24)20-13-17(22)23/h5,7-11,16,19,21H,2-4,6,12-13H2,1H3,(H,20,24)(H,22,23)/b7-5+ INCHIAUX=FWOJXBQMBFWOBE-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349408 SCANS=6381 55.055099 116262.914062 65.039719 85982.476562 65.275307 18472.371094 67.055008 186178.90625 69.070663 40753.628906 71.086273 233800.21875 74.024017 28508.240234 81.070511 286891.9375 92.050072 69324.210938 92.549667 120248.359375 94.065712 58623.425781 97.101639 55178.234375 98.060463 28680.777344 99.080833 173272.453125 106.065483 327403.65625 110.059921 23544.632812 118.065376 467462.0 119.037437 27183.615234 120.044533 4827440.5 120.080521 126496.890625 123.116867 107524.5 128.070679 52098.867188 129.074203 37339.136719 130.064957 56440.8125 131.072525 33834.195312 132.08078 596783.25 141.126938 61081.0 142.130463 83800.898438 143.073425 26752.667969 145.13356 25028.673828 146.059967 696120.0 146.096176 238888.390625 148.0383 22247.216797 150.054718 56648.472656 151.075485 31397.287109 158.059982 92411.835938 160.075623 96526.757812 160.11145 44370.4375 161.070831 51919.761719 163.087692 24405.654297 164.071121 22893.234375 165.128174 25024.621094 174.076614 50736.203125 175.077866 33405.675781 195.076355 150981.0625 196.946594 25368.082031 203.117508 30350.894531 205.060806 67767.71875 207.056717 41154.046875 207.076126 750511.5 214.158905 45499.023438 216.174484 4504665.5 221.092407 64566.320312 233.091995 311125.21875 242.153564 4157746.25 247.107742 246221.890625 260.107208 194894.28125 260.164215 31072452.0 260.208405 143940.21875 260.222076 211732.015625 260.238434 79181.390625 263.13797 25405.576172 271.181549 60774.308594 285.188538 118327.640625 317.185364 4417228.0 326.968842 23711.150391 335.225342 465170.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349409 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C18H26N2O4/c1-2-3-4-6-16(21)7-5-12-19-15-10-8-14(9-11-15)18(24)20-13-17(22)23/h5,7-11,16,19,21H,2-4,6,12-13H2,1H3,(H,20,24)(H,22,23)/b7-5+ INCHIAUX=FWOJXBQMBFWOBE-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:2331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349409 SCANS=6382 54.8978 2069.637939 57.639191 2080.907471 61.317558 1697.914185 68.244598 2072.979004 69.717537 2092.354248 88.188248 1843.675659 92.548302 2336.372559 92.55352 3516.050293 120.044418 11913.136719 132.081039 2854.88208 144.731644 2533.035156 146.059952 3619.329102 207.075912 3449.955078 216.174667 14720.387695 242.154251 9885.020508 260.164185 90825.429688 317.184937 19238.529297 317.301636 3510.978271 END IONS BEGIN IONS TITLE=CCMSLIB00016349410 PEPMASS=272.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCCC(=O)O INCHI=InChI=1S/C15H29NO3/c1-2-3-5-9-14(17)10-8-13-16-12-7-4-6-11-15(18)19/h8,10,14,16-17H,2-7,9,11-13H2,1H3,(H,18,19)/b10-8+ INCHIAUX=NYGQGULJVQCYLW-CSKARUKUSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349410 SCANS=6383 52.696079 1949.928101 54.324558 1960.155273 55.055149 4342.047363 55.982208 1893.715332 56.407829 1921.158325 57.956532 1883.920654 61.168591 2004.627808 61.211632 1822.200195 61.85487 1770.417603 65.852928 2085.854248 67.05484 6819.895508 69.070633 21898.716797 71.082542 3781.194092 71.086243 51140.640625 73.06546 3358.59082 74.370071 2200.198486 79.054779 5090.116211 81.070374 18004.064453 83.086273 11781.992188 91.05468 87956.414062 92.554733 2377.373535 96.081268 19843.396484 97.06517 8271.614258 98.096832 6052.972168 99.080803 47627.992188 100.039627 5145.954102 102.05529 10463.21582 112.076073 13119.78125 114.09156 121242.757812 114.099823 2154.035889 115.075653 15781.37793 119.085648 287677.25 121.065361 2201.574463 121.084969 2637.894287 123.116837 9605.532227 126.091431 18128.861328 128.107071 2732.686523 128.249786 2186.761719 130.086197 10457.694336 131.033844 13936.574219 132.101807 96490.921875 132.111923 5322.35791 136.111954 423099.96875 137.063065 11216.257812 138.091629 2916.742432 140.106491 6242.529785 140.143127 15813.658203 142.086121 9822.088867 142.159042 10182.756836 145.133148 4806.73291 151.07518 10532.855469 152.106995 7203.852051 166.158661 7671.052734 170.116852 3957.803467 184.170319 3229.788574 208.206039 3632.659424 212.164169 127159.921875 226.179733 7782.952148 230.174957 9538.597656 236.125946 4070.028809 236.200806 28279.333984 254.13736 6990.304199 254.211029 774166.875 272.148041 15501.47168 272.185425 163210.21875 272.221436 283637.5 272.286224 4752.85498 END IONS BEGIN IONS TITLE=CCMSLIB00016349411 PEPMASS=381.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C19H32N4O4/c1-3-4-5-7-16(24)8-6-10-20-11-9-18(25)22-17(19(26)27)12-15-13-21-14-23(15)2/h6,8,13-14,16-17,20,24H,3-5,7,9-12H2,1-2H3,(H,22,25)(H,26,27)/b8-6+/t16?,17-/m0/s1 INCHIAUX=GFZWLAHFSFRISL-MVHALJAASA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349411 SCANS=6384 81.070343 4309.317383 92.54863 7703.576172 92.555061 8767.125977 95.310226 6475.492676 95.579697 3652.754883 96.068916 4563.5 99.080566 4012.033936 104.992653 44976.953125 105.277634 2617.212402 109.069412 4795.081055 109.076309 61418.953125 121.075974 5329.758789 124.086693 15167.75293 126.102547 21533.482422 132.003174 288997.1875 132.010864 5057.963379 133.006851 8926.286133 134.05925 3226.692871 134.387421 2944.22168 138.102448 12600.817383 140.143082 4643.766113 141.11673 5536.42627 141.127228 56503.472656 150.1026 5412.672852 152.081558 4158.519043 152.143311 251731.484375 152.15329 3380.320801 153.065674 28756.400391 156.186905 3572.115723 165.065704 8800.722656 166.097717 6707.075195 167.168198 2761.112061 168.113235 21604.585938 170.092331 57186.253906 170.153824 19606.564453 180.112762 26773.736328 182.092377 11132.874023 191.128998 5796.399414 192.024139 893282.4375 192.059967 4514.910156 193.027557 40605.148438 194.091888 7603.744141 194.153564 6093.325684 196.071716 16365.950195 197.139587 5032.539551 206.091782 4323.404785 209.139481 34151.882812 210.035233 4236.415039 210.087524 4145.119629 211.180084 10025.549805 212.102707 34033.535156 212.163818 15553.505859 221.092422 3696.799072 223.179901 3849.253906 224.102692 76849.742188 241.107407 3494.186035 241.128418 21723.005859 253.108856 4692.646484 253.12912 237639.984375 255.049622 16129.058594 306.208191 5344.327637 318.563446 3852.92334 319.171753 8608.985352 319.249664 16342.634766 335.244812 13967.291016 337.26001 28634.75 363.238831 134246.109375 363.272369 3683.615479 381.1185 8340.249023 381.147583 24550.917969 381.170135 15640.104492 381.249054 3292208.5 381.330139 20602.179688 381.349701 20077.376953 END IONS BEGIN IONS TITLE=CCMSLIB00016349412 PEPMASS=403.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C19H32N4O4/c1-3-4-5-7-16(24)8-6-10-20-11-9-18(25)22-17(19(26)27)12-15-13-21-14-23(15)2/h6,8,13-14,16-17,20,24H,3-5,7,9-12H2,1-2H3,(H,22,25)(H,26,27)/b8-6+/t16?,17-/m0/s1 INCHIAUX=GFZWLAHFSFRISL-MVHALJAASA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349412 SCANS=6385 56.24437 2590.660156 56.77639 2471.322754 62.982288 3637.691895 63.053051 2165.036377 71.982727 4303.518555 79.384323 2284.105957 85.018929 6675.382812 85.516251 2666.853027 86.015388 6401.944824 90.977089 8092.28418 92.549759 9218.351562 100.806297 7013.65332 120.041992 6560.243164 148.084991 4073.433105 152.117981 5226.3125 152.143433 8395.887695 158.963516 8373.90625 162.099442 7549.752441 166.133499 4455.188965 174.063766 7654.493652 174.099518 3532.894775 175.047653 5016.120605 176.11586 11211.62207 178.133881 7809.681641 180.135254 7709.870605 184.871918 2669.445068 188.115341 37911.519531 190.094635 20297.619141 192.13591 10609.080078 202.094849 98278.90625 202.113449 5752.754883 203.090134 8683.893555 208.111816 8980.704102 216.031265 3682.906494 231.120728 16033.026367 234.147095 3640.154785 246.085434 5387.192871 251.173111 18158.648438 257.136566 56134.785156 259.129517 4015.084717 259.152435 218296.734375 267.075317 3738.505127 275.110748 23529.380859 277.188202 270645.8125 279.492035 3140.485107 306.206055 11358.496094 308.233063 9750.301758 314.190063 3419.991455 340.095703 36955.675781 340.24942 4982.946777 341.156952 9398.716797 341.230225 26008.160156 357.22525 8418.202148 359.241058 125115.445312 359.287323 3939.674561 360.732788 2931.917236 361.451324 2886.991943 385.221191 33538.140625 403.230927 1824929.125 403.340271 10521.133789 422.215302 3142.592285 END IONS BEGIN IONS TITLE=CCMSLIB00016349413 PEPMASS=435.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C23H34N2O6/c1-3-4-6-12-18(26)13-9-14-24-19(16-21(27)28)22(29)25-20(23(30)31-2)15-17-10-7-5-8-11-17/h5,7-11,13,18-20,24,26H,3-4,6,12,14-16H2,1-2H3,(H,25,29)(H,27,28)/b13-9+ INCHIAUX=UPEPNHKXQVLEJY-UKTHLTGXSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349413 SCANS=6386 56.05006 8290.106445 57.101551 2650.706543 61.510181 2351.444824 67.055008 14739.226562 69.070511 3354.531982 70.065536 4137.089355 71.086037 5028.360352 79.136574 2538.766357 80.049873 12932.924805 81.070534 24787.886719 82.065666 11956.487305 84.878868 2782.90625 88.039673 8494.802734 91.054741 10517.271484 91.658417 2539.117676 92.548027 5907.057617 92.554329 12449.171875 94.065598 11121.140625 95.085747 6437.935547 96.080673 2664.612793 99.081123 3812.341797 103.054497 3956.733398 105.069763 5529.030762 105.312668 2889.36377 107.084892 3126.363525 108.045021 4928.380859 108.081367 14047.621094 108.23027 2479.321777 115.927727 2478.248047 117.069527 3392.574463 118.247963 2692.495605 118.70269 2611.929443 120.080917 196107.6875 120.088387 2500.130371 120.850609 3017.579102 121.065193 25355.107422 121.084129 2880.810303 121.101097 12103.198242 122.060013 6393.180664 122.108849 3441.083252 123.117157 17399.125 126.054779 4646.882324 129.069382 3739.470215 130.064651 4377.039062 130.086105 9018.136719 131.04895 11927.863281 131.085342 3425.795898 139.135513 25437.333984 140.070175 7125.375 140.143234 232523.078125 140.154526 6647.904785 143.044968 48699.285156 145.133209 12432.045898 147.117447 4837.20166 148.075562 3170.748291 150.127655 221293.921875 150.137894 2701.516602 152.142868 15699.679688 157.064545 6499.937012 158.097229 2936.875244 163.075607 20876.736328 164.143188 83496.546875 166.158691 17163.466797 167.059616 2738.106689 168.13826 2845.073975 172.075394 12991.838867 175.086334 10326.820312 178.122437 33578.785156 180.085297 3218.386963 180.101669 167801.6875 180.652786 3151.86084 182.05986 15190.505859 189.102432 5201.169922 190.087021 4944.328125 192.138046 132614.6875 200.05159 7270.359375 200.070389 193472.15625 200.098206 4547.424805 210.148636 458445.25 217.096786 3051.631348 218.080994 9534.771484 220.133438 5107.555664 220.568314 2779.194092 228.065598 20040.5 228.158905 3985.173584 235.106934 15205.897461 238.143173 8624.043945 242.080505 4457.066895 242.190033 45811.09375 247.107437 18894.095703 255.112839 9663.785156 260.091431 59066.199219 262.526611 3531.906738 269.200928 11145.524414 278.100128 3730.802979 278.156189 3109.15918 285.230438 6964.851074 294.184662 7949.147949 295.128662 7048.19043 297.16272 1754.939697 297.195557 58725.90625 302.210876 189195.390625 311.213348 5594.325684 315.13327 7133.756836 322.179535 3914.73291 329.221008 11289.353516 338.178711 6890.86377 339.206055 65267.136719 340.189941 5685.564453 357.169861 6256.355957 357.216522 267468.3125 385.212067 10268.819336 399.22699 119329.265625 413.947754 3154.465576 417.237732 463069.875 421.60965 3325.318115 END IONS BEGIN IONS TITLE=CCMSLIB00016349414 PEPMASS=367.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H30N4O4/c1-2-3-4-6-15(23)7-5-9-19-10-8-17(24)22-16(18(25)26)11-14-12-20-13-21-14/h5,7,12-13,15-16,19,23H,2-4,6,8-11H2,1H3,(H,20,21)(H,22,24)(H,25,26)/b7-5+ INCHIAUX=RMGOGABFTNEGEB-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:1435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349414 SCANS=6387 52.320599 2474.936523 53.534729 2458.112061 54.801559 2298.016357 70.471458 2398.658936 71.982483 3199.694092 72.602448 3215.960693 81.070137 12530.581055 83.060341 3112.243164 84.045288 2976.512207 86.015358 5571.486816 90.977226 18826.476562 91.806297 3887.662598 92.550583 5096.840332 95.060753 17992.734375 98.06044 3693.907715 99.080597 6457.208984 100.07579 8904.859375 104.992554 18422.808594 107.060608 5952.940918 107.975723 2661.526123 110.063782 5355.994629 110.07151 150482.0625 110.077888 1956.313599 110.079468 3099.956543 111.055603 2761.790283 112.086853 9009.1875 114.000801 10773.895508 120.044098 10758.105469 122.071487 20307.398438 123.117081 6129.811523 124.086777 29857.318359 136.086533 12982.959961 138.065826 6138.273926 140.143097 16989.337891 141.127182 101104.414062 148.086609 3579.673584 151.050247 4237.125 152.081589 72828.195312 152.143173 144020.828125 154.097321 8473.646484 156.06395 5305.89502 156.076645 95286.117188 158.153824 3729.767334 159.0914 2761.174561 164.081802 42089.738281 166.097061 17320.888672 168.076248 18618.886719 170.153671 73989.914062 172.979462 29998.664062 177.113297 10424.548828 180.076614 20371.191406 183.893173 3024.65625 192.076187 9952.150391 193.108658 18878.425781 194.153641 13225.436523 198.087158 55188.238281 207.07576 40235.632812 209.164749 6478.241699 210.086945 82125.140625 212.164337 68678.585938 221.102539 6955.865234 221.163376 3127.429932 230.173691 6875.579102 236.176102 4451.773926 239.11377 37599.492188 240.966003 3611.729248 250.191025 16770.181641 260.164734 7270.700195 262.191132 11524.488281 264.205902 52070.5625 267.216156 5933.065918 279.217438 171969.359375 280.201935 7056.038086 281.232758 40269.007812 292.190002 74730.148438 303.218384 8848.142578 305.232697 32945.808594 317.184692 8721.660156 321.227905 477572.8125 321.267242 7649.72998 323.243561 25426.023438 325.184113 4651.454102 325.222534 110383.03125 339.238922 13569.332031 349.222687 183603.109375 367.13623 19378.136719 367.158569 12149.993164 367.233215 3021492.75 367.328888 19216.833984 END IONS BEGIN IONS TITLE=CCMSLIB00016349415 PEPMASS=389.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H30N4O4/c1-2-3-4-6-15(23)7-5-9-19-10-8-17(24)22-16(18(25)26)11-14-12-20-13-21-14/h5,7,12-13,15-16,19,23H,2-4,6,8-11H2,1H3,(H,20,21)(H,22,24)(H,25,26)/b7-5+ INCHIAUX=RMGOGABFTNEGEB-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349415 SCANS=6388 53.551392 3294.620361 57.831841 5316.39209 59.91161 4161.817871 68.484642 3844.355957 68.53035 4211.444336 81.365807 4020.775879 86.014938 8891.833984 90.977074 10289.133789 92.551262 17810.234375 93.259567 4037.729248 95.382507 3424.928467 97.301727 10919.030273 104.800827 4319.168945 110.071617 6980.986328 111.402641 4344.942383 124.036781 11883.735352 132.053009 5951.657715 133.036835 12849.49707 148.046768 4648.115723 161.068405 7420.747559 162.063431 5758.347656 179.090393 5847.740234 179.74176 4472.552734 180.13559 12689.708008 188.080826 4221.463867 200.078934 5317.159668 207.146744 5234.897949 207.956451 11004.770508 217.105713 58082.207031 221.989243 6141.537109 234.145355 12283.058594 250.191376 15324.393555 252.156021 46161.496094 253.104294 5458.928223 254.089005 48859.796875 261.156281 5713.65625 264.157227 51724.253906 267.217529 143027.234375 271.115784 71942.382812 272.173279 5761.174316 278.183411 6241.563965 279.169891 31409.599609 279.217407 86668.148438 289.19928 49406.621094 292.189606 12429.990234 295.211517 33053.433594 299.183533 22112.867188 300.16864 14179.803711 301.19989 51690.089844 302.18222 16643.345703 302.855499 4634.973145 303.214905 10960.543945 314.174377 5134.263672 315.178253 9382.650391 316.1987 35852.914062 317.156281 6447.341309 317.194275 240573.921875 327.213745 41119.125 328.198059 26828.728516 343.209412 117335.9375 344.149841 8701.225586 344.193726 309944.125 345.225952 86554.054688 347.204712 29187.320312 354.177551 10141.521484 361.172241 5980.814941 361.220154 322921.71875 371.158447 6905.114258 371.204803 119046.046875 372.188568 9447.243164 389.080536 16700.035156 389.110687 41351.566406 389.131409 33681.941406 389.215118 6165525.5 389.298706 39835.382812 389.31955 46143.214844 389.349701 12885.598633 END IONS BEGIN IONS TITLE=CCMSLIB00016349416 PEPMASS=324.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C18H29NO4/c1-3-4-5-7-15(20)8-6-11-19(2)13-18(23)14-9-10-16(21)17(22)12-14/h6,8-10,12,15,18,20-23H,3-5,7,11,13H2,1-2H3/b8-6+ INCHIAUX=NOTGXZCFJOGGKS-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349416 SCANS=6389 52.293678 8992.847656 53.588268 11249.588867 55.052929 14552.581055 55.055191 122128.5625 56.5326 10397.84375 57.070702 95136.039062 59.97007 10712.860352 64.998123 9726.338867 67.054657 21763.777344 69.070633 1370983.875 69.073967 16053.464844 69.614761 9978.946289 74.176491 10418.550781 76.550346 18395.646484 80.27169 10873.529297 81.052338 12924.323242 81.070587 23555.136719 83.086143 1018517.375 83.090439 16177.308594 83.093384 15999.570312 91.054947 25975.912109 92.552856 28657.347656 95.049469 26078.550781 97.101593 44277.128906 106.065536 23413.402344 107.049377 59895.652344 109.389687 11031.786133 119.049278 388736.53125 121.065002 213167.015625 123.030617 15232.529297 123.044128 765470.8125 123.053497 13326.875977 125.132156 34558.078125 131.049713 12437.967773 136.075577 1325022.625 137.059586 17011.650391 140.144073 14225.347656 141.126938 68291.484375 142.158981 978563.6875 143.142914 63976.972656 145.133194 16921.142578 146.059875 45519.347656 147.0439 712954.5625 148.075546 2527536.25 148.099991 15928.547852 150.091309 308061.3125 154.159225 66384.585938 160.042252 20017.703125 160.169434 79223.71875 164.070312 37597.667969 165.054474 3226803.75 165.878021 11478.880859 166.085724 70506.164062 174.057785 21435.226562 175.08638 16610.205078 179.444214 11992.823242 182.081039 1877324.0 182.941147 12170.925781 190.122482 50950.257812 194.081085 1180314.0 194.099457 28821.488281 213.673584 14009.021484 260.200531 2635833.75 278.211212 621538.75 278.242065 27597.8125 288.196411 22026.908203 306.132385 45964.703125 306.149414 19262.53125 306.205811 6018996.5 306.278107 42112.480469 324.13623 75812.328125 324.149658 32097.359375 324.216339 7590993.0 324.294647 50491.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016349417 PEPMASS=324.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C18H29NO4/c1-3-4-5-7-15(20)8-6-11-19(2)13-18(23)14-9-10-16(21)17(22)12-14/h6,8-10,12,15,18,20-23H,3-5,7,11,13H2,1-2H3/b8-6+ INCHIAUX=NOTGXZCFJOGGKS-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:4643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349417 SCANS=6390 56.42852 1734.144775 57.07058 5300.959473 64.507828 2053.121826 81.070419 2752.736572 92.550552 10494.399414 95.085869 3688.787109 117.674744 2363.255127 142.991516 2154.154785 149.023285 95942.75 149.035629 2349.681152 167.034744 2831.585205 168.174026 12211.880859 174.05864 2788.824463 174.123032 2827.00415 191.179169 5948.463379 205.085876 11576.6875 223.095123 3663.775391 226.178925 2182.178467 226.252762 41784.09375 271.207153 3057.300537 279.089905 3433.825928 289.213043 2534.755371 307.112579 2701.566895 324.193176 2962.390625 324.228241 8527.06543 324.325775 5940.5625 324.360413 4286.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016349418 PEPMASS=285.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCCNC(C)=O INCHI=InChI=1S/C16H32N2O2/c1-3-4-6-10-16(20)11-9-13-17-12-7-5-8-14-18-15(2)19/h9,11,16-17,20H,3-8,10,12-14H2,1-2H3,(H,18,19)/b11-9+ INCHIAUX=HKRVOFJTKOOKOU-PKNBQFBNSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349418 SCANS=6391 61.192638 1926.28125 63.243641 2375.853271 67.054878 5938.242188 67.248177 2048.153564 71.086113 6888.932129 72.044991 3954.757324 77.017059 2083.140625 78.044411 1915.908447 79.685677 1869.60083 80.496834 2087.526611 81.070267 8600.873047 84.081367 122498.84375 86.097023 30500.246094 91.05468 41542.007812 91.060257 2678.330078 92.552689 12816.942383 98.096443 3151.799072 99.080513 2623.424561 106.270622 2579.162109 120.044594 14353.860352 120.15226 2167.714844 123.117279 3528.357422 124.111862 7322.621582 126.091377 142763.96875 128.107025 47927.082031 130.060013 1991.388184 140.14325 12989.990234 145.133575 37330.375 145.764084 2224.91626 183.149277 9338.22168 184.112045 4923.418945 208.176453 3682.743896 208.205826 151255.609375 210.050949 2967.422363 210.091095 692728.8125 224.874481 2462.268555 225.231079 6889.340332 267.166565 3065.535156 267.242706 911646.375 285.253204 61697.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016349419 PEPMASS=326.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C12H24NO7P/c1-2-3-4-6-10(14)7-5-8-13-11(12(15)16)9-20-21(17,18)19/h5,7,10-11,13-14H,2-4,6,8-9H2,1H3,(H,15,16)(H2,17,18,19)/b7-5+/t10?,11-/m0/s1 INCHIAUX=RUINDBCPYPBTEP-NETKICSYSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:2299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349419 SCANS=6392 50.446911 1644.912842 53.789291 1720.187134 63.012211 1890.977539 67.054993 4224.304199 71.086113 2996.233154 74.126068 1667.48645 80.050072 5421.22168 81.070297 4791.979004 88.039917 4669.78125 93.25869 1969.068848 94.065483 4280.82373 105.070396 2606.268066 108.08123 2398.210693 123.116501 4780.921387 126.055122 15437.307617 141.127472 2750.954346 150.128082 2112.137207 164.14328 66382.304688 164.157059 4893.391602 164.367386 2176.812988 166.085693 10624.017578 166.158447 7187.251953 172.149597 2181.809326 182.15416 3626.359375 186.015976 9405.733398 210.128098 5265.875488 210.14856 150482.28125 270.520691 2611.678955 281.143951 2457.936279 293.812439 2543.206055 308.125427 24883.373047 308.220978 18066.751953 326.230103 6263.078613 326.377289 3429.471436 332.286743 2340.545654 END IONS BEGIN IONS TITLE=CCMSLIB00016349420 PEPMASS=340.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C13H26NO7P/c1-3-4-5-7-11(15)8-6-9-14-12(13(16)17)10(2)21-22(18,19)20/h6,8,10-12,14-15H,3-5,7,9H2,1-2H3,(H,16,17)(H2,18,19,20)/b8-6+/t10-,11?,12+/m1/s1 INCHIAUX=WFENBIJLDQVJAL-JSGFBVEUSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch3_P3_D8.mzML:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349420 SCANS=6393 51.251911 1839.438232 67.054932 3857.770508 72.569542 1760.049316 72.804398 2194.696533 81.070412 8589.354492 82.065437 3126.843018 92.550537 2315.288818 94.065491 7374.206055 95.085808 3494.558594 96.081787 2602.506836 101.410858 1980.634888 102.05529 14527.395508 105.069923 5790.334961 108.080803 12196.962891 123.116814 7926.64502 138.127014 2287.932373 139.135254 3237.578369 140.070786 12534.224609 141.128189 3189.862305 151.07518 19897.537109 151.148239 2627.292969 164.143341 3125.67334 178.158813 80309.273438 180.101486 4776.893555 180.1745 21518.886719 200.031586 9893.788086 206.153107 5766.341309 224.164154 189247.671875 224.187027 4773.060059 242.174683 7010.264648 272.078217 3928.694824 322.140991 45047.84375 340.224731 9060.650391 340.247528 17523.011719 340.393707 8510.092773 END IONS BEGIN IONS TITLE=CCMSLIB00016349421 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC2(C(=O)O)CCCC2)ccc1O INCHI=InChI=1S/C14H19NO4/c1-19-12-8-10(4-5-11(12)16)9-15-14(13(17)18)6-2-3-7-14/h4-5,8,15-16H,2-3,6-7,9H2,1H3,(H,17,18) INCHIAUX=JECZXNAMMOQVEW-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349421 SCANS=6394 51.024059 46773.449219 61.42165 32951.308594 67.055183 43695.320312 73.452843 43403.265625 74.229439 40496.871094 84.081413 4205610.0 92.548279 64656.695312 92.553642 134462.25 94.042007 141806.625 109.995323 42648.445312 122.036484 335207.5625 130.066574 90612.710938 130.070633 95097.125 130.086334 17760828.0 130.106186 107590.453125 137.0186 62852.292969 137.037552 312470.59375 137.042725 245432.90625 137.059692 48331696.0 137.081635 304239.71875 137.093918 65175.59375 137.106766 58020.59375 179.959137 46373.144531 222.195282 81056.460938 266.186127 67004.898438 266.259583 51797.773438 268.346863 38975.816406 287.270844 43206.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016349422 PEPMASS=214.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS)ccc1O INCHI=InChI=1S/C10H15NO2S/c1-13-10-6-8(2-3-9(10)12)7-11-4-5-14/h2-3,6,11-12,14H,4-5,7H2,1H3 INCHIAUX=GDPFWLKCASDMES-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349422 SCANS=6395 50.016251 180797.21875 51.024029 454857.84375 54.394119 161303.40625 55.509731 181179.75 61.011532 2327813.5 63.544552 202629.125 65.039619 300523.40625 66.047592 342985.0625 77.039452 250492.6875 78.03788 12016190.0 78.042152 217691.015625 92.552528 273839.0 94.041481 1400699.875 109.064949 245985.3125 122.036369 5201177.5 137.007492 286884.90625 137.018967 711246.5625 137.031265 1495033.625 137.037582 3330888.0 137.042618 2477066.75 137.059662 537997824.0 137.07692 3076803.5 137.081512 3444875.5 137.101486 286897.0625 137.106476 676389.6875 214.08902 413473.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349423 PEPMASS=214.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS)ccc1O INCHI=InChI=1S/C10H15NO2S/c1-13-10-6-8(2-3-9(10)12)7-11-4-5-14/h2-3,6,11-12,14H,4-5,7H2,1H3 INCHIAUX=GDPFWLKCASDMES-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349423 SCANS=6396 51.023991 78248.703125 61.01152 549834.5 65.039482 76533.75 65.106689 47061.125 66.047318 59088.0 75.459671 43894.746094 78.03788 3052078.0 78.041771 45416.394531 84.429649 42830.871094 92.551826 189226.984375 94.041481 308832.8125 118.892723 56660.632812 122.036392 1169962.0 137.018738 112991.609375 137.037567 832808.625 137.042679 549263.0 137.059662 126097624.0 137.081589 795097.8125 137.088089 344152.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349424 PEPMASS=214.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS)ccc1O INCHI=InChI=1S/C10H15NO2S/c1-13-10-6-8(2-3-9(10)12)7-11-4-5-14/h2-3,6,11-12,14H,4-5,7H2,1H3 INCHIAUX=GDPFWLKCASDMES-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349424 SCANS=6397 51.02206 238497.03125 51.024189 731437.1875 52.031761 181077.734375 55.01894 157879.328125 61.008671 306829.40625 61.011501 3333295.5 65.039558 203092.546875 66.047241 259961.984375 67.84774 178307.09375 71.898804 169395.4375 77.039383 284353.875 78.037872 15559963.0 78.04174 223688.140625 79.054802 325722.40625 92.548027 534022.0 92.554527 930261.3125 94.041672 1903475.125 107.049713 332503.90625 122.036407 7031202.0 136.223541 245837.453125 137.012604 486182.78125 137.037445 4918672.5 137.059647 689847680.0 137.081482 4040280.5 137.094208 952390.3125 137.10054 792194.0 214.088867 314369.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349425 PEPMASS=258.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CS)C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO4S/c1-16-10-4-7(2-3-9(10)13)5-12-8(6-17)11(14)15/h2-4,8,12-13,17H,5-6H2,1H3,(H,14,15) INCHIAUX=YWDYZSDJOHUEIQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349425 SCANS=6398 50.72113 2872.150879 50.94672 2657.254395 51.021839 2885.378174 51.02396 7747.399414 52.542831 2622.85083 57.10429 4105.916992 58.543419 3100.825684 63.994221 3044.58374 65.039642 5790.544922 66.047203 8686.328125 71.978813 5907.733887 71.982826 154323.421875 76.022186 4966.544922 77.039261 5726.552734 85.018867 6242.643066 86.01545 342937.71875 86.019676 6488.465332 90.97718 53309.398438 92.552834 20390.740234 94.041687 36571.714844 105.000793 9592.34375 122.027153 90522.039062 122.036392 107794.015625 122.045013 7072.293945 137.014084 8590.048828 137.018036 6692.244141 137.031296 23936.828125 137.037628 65806.867188 137.042603 45973.582031 137.059708 10078883.0 137.081696 59265.050781 137.088043 23671.490234 137.094421 15611.279297 137.099899 7283.687012 150.944077 3648.274658 152.862885 4064.317627 154.103149 4823.547363 204.256592 3876.772949 256.358063 3737.120117 258.059814 5721.282715 258.122131 9103.996094 277.417236 3498.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016349426 PEPMASS=280.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CS)C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO4S/c1-16-10-4-7(2-3-9(10)13)5-12-8(6-17)11(14)15/h2-4,8,12-13,17H,5-6H2,1H3,(H,14,15) INCHIAUX=YWDYZSDJOHUEIQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349426 SCANS=6399 55.39975 2040.667603 63.41153 2114.249512 70.692039 2012.564453 71.982826 180404.71875 71.985962 2629.07959 71.987038 2129.052002 81.245003 2268.776611 84.774277 2287.994629 85.019119 5755.900879 86.004463 3826.366455 86.01545 613174.25 87.018669 4729.467285 90.977203 97255.296875 92.550323 11387.276367 97.076683 2965.107666 126.982147 3310.9375 133.453094 2322.797607 137.059662 573669.9375 144.009033 39855.527344 154.002258 11506.993164 159.031494 9739.844727 159.041565 553528.125 177.052536 3779.732178 198.977036 2472.104004 202.994934 7000.897461 217.027802 5959.375 271.861511 2504.398682 280.061096 85696.976562 280.27417 8640.510742 END IONS BEGIN IONS TITLE=CCMSLIB00016349427 PEPMASS=211.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCN)ccc1O INCHI=InChI=1S/C11H18N2O2/c1-15-11-7-9(3-4-10(11)14)8-13-6-2-5-12/h3-4,7,13-14H,2,5-6,8,12H2,1H3 INCHIAUX=FLSMPEBFNMFZGP-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349427 SCANS=6400 51.024132 7706.411621 58.066002 225798.1875 59.712189 6302.603516 66.262787 6612.504395 71.721718 6967.738281 72.081284 6916.159668 72.856506 7086.029785 75.092392 1228447.125 78.037933 19263.126953 92.547981 7776.807129 92.553207 28620.525391 94.041687 16711.855469 122.017311 7957.592285 122.028908 7661.077148 122.036377 57690.042969 123.044769 13754.779297 134.027145 69615.367188 137.037506 78028.796875 137.04274 54728.808594 137.059647 11735313.0 137.081528 76694.328125 166.084946 8146.82373 170.092194 12251.306641 193.133118 14783.250977 211.143906 258859.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016349428 PEPMASS=339.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_vanillin (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H26N4O4/c1-18-16(19-8-4-5-12(17)15(22)23)20(2)10-11-6-7-13(21)14(9-11)24-3/h6-7,9,12,21H,4-5,8,10,17H2,1-3H3,(H,18,19)(H,22,23)/t12-/m0/s1 INCHIAUX=IHIIWWBVTTWIGE-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349428 SCANS=6401 54.67305 2033.694214 60.081699 20610.761719 78.037933 10686.216797 92.55024 4630.253906 94.64238 2135.794922 97.134178 2104.376221 101.965538 2715.045898 110.185204 2133.108154 137.059631 573837.8125 137.480927 2237.00293 138.063049 16166.862305 153.962387 2158.959717 155.674408 2136.751953 158.127579 2442.454102 163.403778 2418.529297 167.070099 14153.59375 212.074158 3653.273438 214.089249 22819.654297 297.131165 2372.130371 320.506561 2745.51123 339.319946 6556.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016349429 PEPMASS=339.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_vanillin (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H26N4O4/c1-18-16(19-8-4-5-12(17)15(22)23)20(2)10-11-6-7-13(21)14(9-11)24-3/h6-7,9,12,21H,4-5,8,10,17H2,1-3H3,(H,18,19)(H,22,23)/t12-/m0/s1 INCHIAUX=IHIIWWBVTTWIGE-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349429 SCANS=6402 52.44175 5856.481934 63.81889 5814.240723 67.546257 5412.929199 70.065903 70332.296875 71.061111 24786.083984 71.982689 20161.007812 72.081596 55697.09375 84.798767 7135.007812 86.015472 40827.59375 87.018578 8040.339844 88.087486 587750.9375 88.091843 8077.383789 92.551003 19415.318359 97.076591 8617.748047 97.484993 5642.394531 98.060562 8725.955078 112.087181 36204.058594 114.102943 83753.523438 115.086807 26646.498047 115.110779 52908.992188 116.070847 643403.25 116.077629 10686.144531 122.036377 12805.926758 133.097504 42972.628906 137.059647 3153076.0 137.081192 22602.751953 141.10199 26976.242188 142.133743 43167.253906 147.099594 11585.730469 158.092407 486777.21875 158.106094 13404.313477 158.128647 633213.9375 159.160461 96246.945312 185.139725 18879.078125 186.123611 91584.234375 202.142334 150866.9375 203.150146 2074055.5 203.18924 14752.225586 250.152451 9245.556641 252.121277 7598.30957 294.144623 42274.773438 294.174133 8361.21582 295.212524 29225.037109 322.175446 11419.27832 327.51947 6694.996094 339.202362 3347734.75 339.288513 25139.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016349430 PEPMASS=361.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H26N4O4/c1-18-16(19-8-4-5-12(17)15(22)23)20(2)10-11-6-7-13(21)14(9-11)24-3/h6-7,9,12,21H,4-5,8,10,17H2,1-3H3,(H,18,19)(H,22,23)/t12-/m0/s1 INCHIAUX=IHIIWWBVTTWIGE-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349430 SCANS=6403 51.024101 7160.473633 60.477779 4566.001953 66.105919 3891.635986 66.287247 4103.906738 67.773514 4038.440186 70.065857 14937.681641 71.501869 4470.052734 72.073196 6179.773926 72.081528 911136.5 76.807869 4685.57959 77.039757 13194.538086 84.081268 8247.530273 89.107887 718790.4375 94.042099 12644.751953 106.940536 4408.551758 110.069023 11784.511719 118.593193 5279.344727 122.036499 60653.148438 125.666077 5208.14502 127.772331 4707.796387 137.013687 9913.09668 137.019257 5762.116699 137.031464 25074.222656 137.037872 77586.25 137.042679 71739.203125 137.051285 129792.523438 137.059677 10920113.0 137.088303 27762.9375 137.093521 10187.587891 137.100403 10906.307617 137.107529 5239.662598 137.110916 4852.591797 138.052094 64779.882812 159.041412 151975.53125 174.037689 3931.753174 174.050003 295749.90625 180.074127 64408.0 206.117554 14528.087891 207.101929 9497.328125 207.121414 169275.203125 208.102737 10748.045898 208.11795 10195.848633 208.133072 629515.6875 223.144302 7369.25 225.112717 17478.912109 225.132812 383185.15625 225.159805 1749321.625 273.11972 15787.90918 274.105438 34200.21875 343.173218 14993.648438 361.212494 553823.4375 361.259644 9331.913086 END IONS BEGIN IONS TITLE=CCMSLIB00016349431 PEPMASS=339.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_vanillin (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C16H26N4O4/c1-17-16(18-2)19-8-4-5-12(15(22)23)20-10-11-6-7-13(21)14(9-11)24-3/h6-7,9,12,20-21H,4-5,8,10H2,1-3H3,(H,22,23)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=LOCBDZGELPLGTO-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349431 SCANS=6404 54.67305 2033.694214 60.081699 20610.761719 78.037933 10686.216797 92.55024 4630.253906 94.64238 2135.794922 97.134178 2104.376221 101.965538 2715.045898 110.185204 2133.108154 137.059631 573837.8125 137.480927 2237.00293 138.063049 16166.862305 153.962387 2158.959717 155.674408 2136.751953 158.127579 2442.454102 163.403778 2418.529297 167.070099 14153.59375 212.074158 3653.273438 214.089249 22819.654297 297.131165 2372.130371 320.506561 2745.51123 339.319946 6556.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016349432 PEPMASS=339.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_vanillin (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C16H26N4O4/c1-17-16(18-2)19-8-4-5-12(15(22)23)20-10-11-6-7-13(21)14(9-11)24-3/h6-7,9,12,20-21H,4-5,8,10H2,1-3H3,(H,22,23)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=LOCBDZGELPLGTO-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349432 SCANS=6405 52.44175 5856.481934 63.81889 5814.240723 67.546257 5412.929199 70.065903 70332.296875 71.061111 24786.083984 71.982689 20161.007812 72.081596 55697.09375 84.798767 7135.007812 86.015472 40827.59375 87.018578 8040.339844 88.087486 587750.9375 88.091843 8077.383789 92.551003 19415.318359 97.076591 8617.748047 97.484993 5642.394531 98.060562 8725.955078 112.087181 36204.058594 114.102943 83753.523438 115.086807 26646.498047 115.110779 52908.992188 116.070847 643403.25 116.077629 10686.144531 122.036377 12805.926758 133.097504 42972.628906 137.059647 3153076.0 137.081192 22602.751953 141.10199 26976.242188 142.133743 43167.253906 147.099594 11585.730469 158.092407 486777.21875 158.106094 13404.313477 158.128647 633213.9375 159.160461 96246.945312 185.139725 18879.078125 186.123611 91584.234375 202.142334 150866.9375 203.150146 2074055.5 203.18924 14752.225586 250.152451 9245.556641 252.121277 7598.30957 294.144623 42274.773438 294.174133 8361.21582 295.212524 29225.037109 322.175446 11419.27832 327.51947 6694.996094 339.202362 3347734.75 339.288513 25139.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016349433 PEPMASS=361.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C16H26N4O4/c1-17-16(18-2)19-8-4-5-12(15(22)23)20-10-11-6-7-13(21)14(9-11)24-3/h6-7,9,12,20-21H,4-5,8,10H2,1-3H3,(H,22,23)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=LOCBDZGELPLGTO-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349433 SCANS=6406 51.024101 7160.473633 60.477779 4566.001953 66.105919 3891.635986 66.287247 4103.906738 67.773514 4038.440186 70.065857 14937.681641 71.501869 4470.052734 72.073196 6179.773926 72.081528 911136.5 76.807869 4685.57959 77.039757 13194.538086 84.081268 8247.530273 89.107887 718790.4375 94.042099 12644.751953 106.940536 4408.551758 110.069023 11784.511719 118.593193 5279.344727 122.036499 60653.148438 125.666077 5208.14502 127.772331 4707.796387 137.013687 9913.09668 137.019257 5762.116699 137.031464 25074.222656 137.037872 77586.25 137.042679 71739.203125 137.051285 129792.523438 137.059677 10920113.0 137.088303 27762.9375 137.093521 10187.587891 137.100403 10906.307617 137.107529 5239.662598 137.110916 4852.591797 138.052094 64779.882812 159.041412 151975.53125 174.037689 3931.753174 174.050003 295749.90625 180.074127 64408.0 206.117554 14528.087891 207.101929 9497.328125 207.121414 169275.203125 208.102737 10748.045898 208.11795 10195.848633 208.133072 629515.6875 223.144302 7369.25 225.112717 17478.912109 225.132812 383185.15625 225.159805 1749321.625 273.11972 15787.90918 274.105438 34200.21875 343.173218 14993.648438 361.212494 553823.4375 361.259644 9331.913086 END IONS BEGIN IONS TITLE=CCMSLIB00016349434 PEPMASS=387.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C16H22N2O7S/c1-25-13-6-9(2-4-12(13)19)7-17-10(15(21)22)3-5-14(20)18-11(8-26)16(23)24/h2,4,6,10-11,17,19,26H,3,5,7-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=OSBKABFMVXJBPQ-QWRGUYRKSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349434 SCANS=6407 50.49855 2902.852539 58.996029 4722.661133 62.766319 5402.212891 76.022331 40343.421875 84.045013 168474.09375 86.9907 9578.331055 90.585709 5187.751953 92.549507 5557.57373 99.450172 4472.695312 102.055367 8989.753906 105.000763 38856.546875 122.027191 1437612.0 122.034393 35333.289062 130.049896 569784.3125 137.037842 17844.132812 137.04277 19858.359375 137.059647 3187837.75 137.087509 5109.72168 142.032074 92261.460938 148.060745 12947.880859 170.026413 7494.118164 174.027664 6630.145996 174.038101 4568.053711 174.050049 365441.1875 177.018494 4045.685791 187.052689 8646.459961 188.012177 6482.773438 188.03743 279460.34375 201.375305 4876.84375 205.064087 38258.617188 216.032623 9724.087891 233.058395 57217.714844 234.042847 387313.84375 234.077271 7238.333496 251.015305 18181.632812 251.069366 2485957.25 274.880707 4259.094727 325.110931 12557.350586 387.121124 5711.184082 END IONS BEGIN IONS TITLE=CCMSLIB00016349435 PEPMASS=387.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C16H22N2O7S/c1-25-13-6-9(2-4-12(13)19)7-17-10(15(21)22)3-5-14(20)18-11(8-26)16(23)24/h2,4,6,10-11,17,19,26H,3,5,7-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=OSBKABFMVXJBPQ-QWRGUYRKSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349435 SCANS=6408 53.747791 3070.537109 54.652031 3831.253418 54.69714 2669.363281 55.891762 3414.789062 59.617001 2899.852051 60.466301 3546.005371 62.766472 3650.06543 62.982269 3708.304443 63.640289 2994.762939 66.768517 2946.986084 73.968437 3428.547363 75.113182 3590.662109 76.02227 14904.632812 83.273376 3298.61499 84.045013 65310.285156 86.990639 5042.968262 105.001122 21497.798828 111.921707 3938.225098 121.413879 3525.391602 122.020317 10167.833008 122.027222 612511.6875 122.034607 15418.689453 130.049957 242084.390625 137.059677 1404135.875 140.555649 3331.606445 142.031876 31515.634766 148.060486 5640.773438 165.093445 4069.382812 170.026779 4788.229004 180.006866 6320.946289 188.037399 118616.414062 205.064789 14423.463867 216.032303 6980.463379 233.058792 22099.189453 234.042862 153708.796875 251.015778 8466.533203 251.069443 1172269.0 306.834747 4598.682129 318.372955 4137.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016349436 PEPMASS=409.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C16H22N2O7S/c1-25-13-6-9(2-4-12(13)19)7-17-10(15(21)22)3-5-14(20)18-11(8-26)16(23)24/h2,4,6,10-11,17,19,26H,3,5,7-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=OSBKABFMVXJBPQ-QWRGUYRKSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349436 SCANS=6409 68.262047 2584.095703 69.221512 2491.32959 71.06144 2843.290771 71.880707 2860.119873 92.548607 7192.239258 92.554703 7077.382812 102.850662 3078.358154 108.925392 3329.420654 110.022171 3982.226074 110.737984 3286.083984 115.865494 3603.937988 122.036278 5071.21582 137.059662 519114.25 138.062927 4218.571777 143.235001 3657.04248 144.008926 236875.53125 144.356033 2911.462646 148.034485 47057.453125 151.047638 4421.558594 152.031769 542607.6875 159.041565 291531.625 168.009216 7187.243652 170.042511 20895.757812 180.006592 7628.199219 193.058029 4354.787109 203.043243 4725.026855 205.094482 3168.013916 221.052917 19884.824219 228.030609 10916.186523 231.101517 5896.228516 237.030579 12311.611328 255.040695 206162.9375 256.024445 31138.804688 272.989624 10025.669922 273.004608 7822.110352 273.028534 25255.421875 273.051208 1371698.25 273.112366 7999.171875 280.062286 7839.867188 288.083893 141691.828125 341.068268 3874.302734 368.15451 4305.945801 391.093231 11564.805664 409.10379 112149.515625 409.149261 2102.274658 END IONS BEGIN IONS TITLE=CCMSLIB00016349437 PEPMASS=409.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C16H22N2O7S/c1-25-13-6-9(2-4-12(13)19)7-17-10(15(21)22)3-5-14(20)18-11(8-26)16(23)24/h2,4,6,10-11,17,19,26H,3,5,7-8H2,1H3,(H,18,20)(H,21,22)(H,23,24)/t10-,11-/m0/s1 INCHIAUX=OSBKABFMVXJBPQ-QWRGUYRKSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349437 SCANS=6410 50.169781 2348.933838 50.446259 2159.233398 57.667221 2200.717285 61.672531 2370.029541 63.889851 2340.340576 68.261978 2834.556396 68.88736 2594.240967 85.019218 2553.003662 90.977158 3902.318359 92.553207 11645.767578 93.231239 2586.126465 110.021584 3549.640381 122.036369 3849.518555 137.059647 560306.9375 137.081421 4143.400879 144.008957 248228.09375 148.084335 4430.418945 151.047791 4971.098633 152.031754 572940.9375 159.041519 322412.84375 168.00856 7566.259766 170.041656 21412.046875 174.050156 58618.496094 177.064087 7935.005371 193.058273 4799.104492 210.020142 5661.937012 211.143265 4986.945801 221.053055 21800.335938 228.029648 8902.119141 237.030457 16604.103516 238.014481 4019.860596 255.04071 231379.390625 255.068359 5069.915039 256.024689 32586.927734 273.051208 1369429.125 273.112244 11693.579102 280.061157 3141.056396 284.400574 3441.176758 288.083923 100737.40625 347.19339 4114.738281 391.09021 9159.636719 409.103943 82973.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349438 PEPMASS=316.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C14H21NO7/c1-22-12-4-8(2-3-10(12)18)5-15-9(6-16)13(20)14(21)11(19)7-17/h2-4,6,9,11,13-15,17-21H,5,7H2,1H3/t9-,11+,13+,14+/m0/s1 INCHIAUX=XXJRRWYMFNBMLI-RMIQQSQVSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349438 SCANS=6411 51.626369 2064.546631 59.686008 2250.987793 60.04517 14754.936523 61.596371 2492.817871 71.982819 21771.279297 72.045143 28385.505859 84.045029 16362.229492 85.029053 6665.640625 86.010201 2819.532959 86.015427 71960.085938 86.060791 2716.156006 94.041847 2456.06958 98.060333 4872.54541 102.05542 7011.048828 114.055191 4417.888184 122.035789 14038.801758 126.055328 13774.478516 127.039177 7248.075684 137.037628 10164.300781 137.042755 12413.325195 137.059647 1871548.875 137.081696 12538.620117 144.065521 67492.375 144.076431 5357.103027 145.048981 6463.272949 146.060425 2584.273438 149.040695 3551.248535 152.068207 8516.317383 162.075943 738631.75 162.112045 3364.106934 174.049744 3049.667236 178.086395 18555.212891 180.086487 340095.46875 191.227234 2661.733154 213.079086 3005.435547 283.025635 3208.532227 298.047729 7120.233398 298.130035 4617.185547 316.059814 5375.675781 316.137024 7031.290527 END IONS BEGIN IONS TITLE=CCMSLIB00016349439 PEPMASS=338.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C14H21NO7/c1-22-12-4-8(2-3-10(12)18)5-15-9(6-16)13(20)14(21)11(19)7-17/h2-4,6,9,11,13-15,17-21H,5,7H2,1H3/t9-,11+,13+,14+/m0/s1 INCHIAUX=XXJRRWYMFNBMLI-RMIQQSQVSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349439 SCANS=6412 50.303139 1828.683594 65.255653 2278.851562 65.926369 2032.040405 71.982811 37112.371094 81.019157 17528.779297 85.018967 2730.913574 86.01548 103960.390625 86.020882 3044.053223 90.977303 2246.038574 92.55146 12806.986328 111.029297 3231.571533 113.021027 9596.082031 119.985893 3539.016113 137.059677 6911.813965 143.031464 724011.4375 149.088409 5509.040039 159.041733 9155.624023 161.057098 7287.224121 174.050598 3789.660645 194.295349 2242.736816 197.210205 2294.175781 201.060593 5159.916504 206.022003 11082.174805 207.025543 30325.3125 208.018433 4248.117676 218.078598 422877.9375 245.551865 2377.92334 248.088943 44387.914062 270.117157 3530.294678 295.998108 3003.640869 338.060028 3527.920654 338.120544 153041.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016349440 PEPMASS=444.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H25N3O8S/c1-29-14-6-10(2-4-13(14)22)7-19-11(18(27)28)3-5-15(23)21-12(9-30)17(26)20-8-16(24)25/h2,4,6,11-12,19,22,30H,3,5,7-9H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28) INCHIAUX=RRROIDHAVZXSGQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349440 SCANS=6413 54.304569 2789.316895 54.800419 2662.292725 54.882038 3044.667969 56.10915 2950.450684 56.883629 2689.641602 58.99575 17743.570312 68.481308 2776.905029 68.920868 2827.230713 73.39418 3151.705322 76.02227 472150.5625 76.040031 12334.356445 84.044968 60887.875 86.991043 10450.376953 92.554077 14542.356445 94.041969 6682.983398 102.055527 5228.285645 105.627136 3837.692383 105.796158 3457.217529 116.016747 127216.28125 116.023033 2818.499756 122.028793 3720.780518 122.036392 22643.443359 130.049957 200544.59375 137.059677 2592205.5 137.081512 15403.762695 137.087494 5676.828125 141.047638 4215.638184 142.032074 69566.226562 144.011307 199159.40625 145.060593 4086.454102 146.026154 18042.171875 151.052353 4510.029297 161.037781 10151.323242 162.021835 1226457.375 162.049484 8165.427246 170.026794 71445.046875 177.896637 3933.574463 179.048386 2032670.625 179.081345 12277.103516 183.184204 3527.072754 187.053406 46560.230469 188.035934 5386.405762 199.053299 13872.479492 205.064224 14794.550781 215.04834 82500.171875 216.032532 15436.421875 227.048187 14684.318359 233.058868 616550.0 245.058701 121512.664062 272.069 10307.780273 273.053314 15944.115234 290.079956 38304.398438 291.064148 83693.4375 304.013824 3486.669434 308.090698 1490876.5 308.162689 10351.871094 444.142365 12431.959961 END IONS BEGIN IONS TITLE=CCMSLIB00016349441 PEPMASS=466.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H25N3O8S/c1-29-14-6-10(2-4-13(14)22)7-19-11(18(27)28)3-5-15(23)21-12(9-30)17(26)20-8-16(24)25/h2,4,6,11-12,19,22,30H,3,5,7-9H2,1H3,(H,20,26)(H,21,23)(H,24,25)(H,27,28) INCHIAUX=RRROIDHAVZXSGQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349441 SCANS=6414 51.791618 30247.6875 54.534439 3115.274658 65.314323 3917.939941 82.516899 4365.203613 92.553146 8185.500977 98.021622 15764.108398 99.06031 4875.553711 99.524841 4161.204102 100.516983 3808.183105 121.303383 4015.528076 122.036331 5278.377441 124.328598 4096.651855 134.414154 4283.245117 137.059677 699230.25 144.008881 6655.6875 151.047989 31111.427734 152.031738 113469.835938 157.624664 4394.973633 159.041595 154774.03125 161.069046 6248.559082 167.043167 19854.916016 176.01416 12448.142578 184.003677 34729.816406 191.04303 15433.808594 196.137924 4910.279297 201.015823 8710.676758 201.030334 572087.625 203.04306 10646.750977 205.058731 18087.882812 209.05336 13471.307617 210.01915 6751.893066 217.058334 9963.625 220.002457 5639.28418 221.053802 8733.301758 228.028809 6371.885254 237.030045 83296.421875 239.063904 16648.574219 246.208954 4517.76123 249.047897 8022.166016 251.063828 21234.09375 255.041016 79987.429688 256.024811 48539.78125 267.037506 27459.238281 273.051819 54463.902344 278.074951 62970.101562 279.058594 38015.929688 285.0513 277843.5625 286.082184 19833.621094 288.084412 74701.164062 295.036407 12199.697266 296.084564 18640.761719 296.935486 4397.591309 312.0336 4618.413574 312.062073 303231.46875 313.008698 8277.268555 313.018829 6636.151855 313.046051 321913.5 313.082886 8329.149414 329.944672 7181.286133 329.991913 26219.511719 330.007935 27157.832031 330.072662 3518765.5 330.154877 23968.572266 404.122803 6299.215332 436.194702 5171.578125 448.114868 16192.764648 455.445221 5040.026855 466.125244 565692.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349442 PEPMASS=272.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCS)C(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4S/c1-17-11-6-8(2-3-10(11)14)7-13-9(4-5-18)12(15)16/h2-3,6,9,13-14,18H,4-5,7H2,1H3,(H,15,16)/t9-/m0/s1 INCHIAUX=XAWVBZUWCPXVCV-VIFPVBQESA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349442 SCANS=6415 50.016239 6818.908691 51.021629 13755.826172 51.02422 59053.347656 52.03194 10559.173828 53.00325 10373.246094 55.01886 13746.416016 56.050251 84631.289062 61.380131 5483.902832 65.03656 8946.166992 65.039124 34771.53125 66.047447 32492.371094 73.01133 28147.318359 75.026657 6601.873535 77.039597 41575.769531 79.054848 27003.783203 90.037758 2284302.75 91.054863 25282.5 92.550911 17420.685547 94.04158 206904.03125 95.049217 12308.157227 102.055237 18919.109375 105.033478 22654.259766 107.0495 29859.212891 109.065582 12017.370117 111.04528 10122.341797 114.090714 17455.904297 118.032303 1137966.875 122.0364 670188.6875 131.117447 32887.589844 135.096191 14726.057617 136.042786 5096629.0 136.050919 76420.023438 136.059555 30458.173828 136.064606 36479.585938 136.283997 13657.290039 137.006531 22442.619141 137.012573 50414.546875 137.024963 59207.132812 137.037292 341517.125 137.042282 269235.0 137.059616 61131496.0 137.076721 371348.84375 137.081421 403117.8125 137.087967 161244.21875 137.094025 80407.492188 137.100479 71043.320312 137.118683 17101.664062 138.063354 43070.125 210.149872 12215.758789 272.092102 14663.842773 272.15686 16531.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016349443 PEPMASS=294.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCS)C(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4S/c1-17-11-6-8(2-3-10(11)14)7-13-9(4-5-18)12(15)16/h2-3,6,9,13-14,18H,4-5,7H2,1H3,(H,15,16)/t9-/m0/s1 INCHIAUX=XAWVBZUWCPXVCV-VIFPVBQESA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349443 SCANS=6416 71.982643 7859.490234 86.015388 21237.185547 92.550621 4241.944824 97.076553 2896.812988 101.540756 2126.584229 114.203056 2006.852783 118.331757 2042.871704 123.932907 2212.260986 137.059586 230624.34375 158.024521 21730.699219 159.041504 213057.75 198.221298 4374.908203 253.110855 3033.460693 276.066101 4332.84668 291.650024 2140.639404 294.076355 61975.300781 294.129944 2838.525635 294.288727 14901.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016349444 PEPMASS=169.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNN)ccc1O INCHI=InChI=1S/C8H12N2O2/c1-12-8-4-6(5-10-9)2-3-7(8)11/h2-4,10-11H,5,9H2,1H3 INCHIAUX=XWMXPYRNKXRHAV-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349444 SCANS=6417 50.01609 6946.216797 51.02179 5824.912109 51.023861 17247.173828 65.039383 10112.563477 65.798103 5402.189453 68.041054 6710.60791 68.272743 6164.508301 69.602173 6357.743652 77.039284 7538.774414 79.054657 6539.592285 91.055199 7891.26123 92.549637 24595.753906 92.55574 12318.352539 94.041618 62058.75 98.914909 7514.776855 107.049271 7161.172363 122.036339 251371.875 124.103981 10555.012695 137.019043 18272.566406 137.024979 19349.318359 137.037491 111526.023438 137.042572 67953.726562 137.05957 17230642.0 137.076889 108743.804688 137.081451 116298.421875 137.088058 40744.867188 137.106674 17296.166016 138.062683 10325.024414 138.933685 7009.420898 152.070404 85611.804688 169.117691 8810.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016349445 PEPMASS=169.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNN)ccc1O INCHI=InChI=1S/C8H12N2O2/c1-12-8-4-6(5-10-9)2-3-7(8)11/h2-4,10-11H,5,9H2,1H3 INCHIAUX=XWMXPYRNKXRHAV-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349445 SCANS=6418 55.028481 1486.150757 55.270931 1477.301147 55.565601 1274.641113 57.98838 1407.013184 59.505489 1421.038452 65.448677 1553.615234 68.98539 1599.157471 84.561501 1776.115967 92.551598 3104.316162 94.041702 2945.321289 109.076103 5996.029297 110.073372 2926.002441 110.079727 19379.4375 118.892868 1598.074097 122.036339 10724.537109 126.102837 2480.051514 127.106323 4423.72998 131.153748 2262.747803 136.142105 1639.135986 137.031158 3399.618164 137.059616 933930.8125 137.081268 5388.376953 137.087479 2778.566162 138.063324 6053.528809 144.641373 2162.284424 151.106018 6872.28418 152.070145 4629.430176 169.060928 2418.136475 169.117264 23820.978516 169.147675 2504.813477 169.169983 2446.503662 END IONS BEGIN IONS TITLE=CCMSLIB00016349446 PEPMASS=169.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNN)ccc1O INCHI=InChI=1S/C8H12N2O2/c1-12-8-4-6(5-10-9)2-3-7(8)11/h2-4,10-11H,5,9H2,1H3 INCHIAUX=XWMXPYRNKXRHAV-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349446 SCANS=6419 51.023979 3191.564209 52.292561 1751.739746 66.047394 1929.264404 73.772232 2104.89624 75.486603 1820.032593 77.039368 2742.914062 79.054764 3189.094238 81.070358 2398.182129 92.550331 4908.649902 94.041641 18396.283203 105.033348 2122.195068 109.076111 3565.276367 110.079903 14183.404297 111.15229 2319.538086 122.036377 64354.671875 127.105888 4145.919922 131.154678 2641.1521 137.025085 7211.625 137.037582 31182.660156 137.042526 16852.205078 137.059677 4451154.0 137.08168 27432.484375 137.088089 11209.015625 137.101959 5090.12793 138.063034 16617.707031 152.058975 3313.387939 152.069946 19197.794922 169.031403 3921.382324 169.076004 2722.40332 169.095932 4865.644043 169.117157 15537.769531 169.169907 4648.69043 END IONS BEGIN IONS TITLE=CCMSLIB00016349447 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_vanillin (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C14H19N3O2/c1-17(6-5-12-8-15-10-16-12)9-11-3-4-13(18)14(7-11)19-2/h3-4,7-8,10,18H,5-6,9H2,1-2H3,(H,15,16) INCHIAUX=IRHMALISIVSUKP-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349447 SCANS=6420 50.907959 391916.53125 54.482891 357210.34375 57.89809 374872.5625 59.939819 408826.125 91.69249 401828.96875 92.550423 488066.1875 92.85408 439383.25 94.042099 766158.125 95.760101 399939.8125 97.076363 2988413.25 109.076317 60010324.0 114.197487 445714.40625 122.036484 3747992.0 124.08696 1564587.25 125.401802 435180.90625 126.083298 2090942.5 126.102692 374070560.0 126.117668 1736010.125 126.122093 2644578.5 131.118011 569986.25 132.121292 680821.3125 137.024796 851969.0625 137.037567 3464621.5 137.04277 2518237.0 137.059647 510512768.0 137.081619 3228855.0 149.546265 590470.0 176.589966 486605.1875 244.143982 3776277.25 245.128021 1603524.875 262.154816 54413284.0 264.540558 523630.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349448 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_vanillin (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C14H19N3O2/c1-17(6-5-12-8-15-10-16-12)9-11-3-4-13(18)14(7-11)19-2/h3-4,7-8,10,18H,5-6,9H2,1-2H3,(H,15,16) INCHIAUX=IRHMALISIVSUKP-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349448 SCANS=6421 60.170959 35706.382812 71.676697 48121.46875 71.762428 43661.949219 83.812248 50311.792969 92.551529 347403.25 94.041924 67539.820312 97.076447 184309.71875 109.068581 103886.960938 109.07634 4327332.5 109.084068 84497.546875 120.545692 49862.964844 122.03566 233031.734375 124.087189 159848.34375 126.083138 198244.65625 126.102692 33483696.0 126.117607 212381.53125 126.121933 212900.828125 137.031631 90597.148438 137.059647 41899472.0 137.081467 297294.0 144.95105 50109.683594 149.050522 47216.53125 199.946548 47029.542969 241.659744 49486.425781 244.144501 334789.84375 245.128372 172308.71875 255.620117 46386.636719 262.154724 5897496.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349449 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_vanillin (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C14H19N3O2/c1-17(6-5-12-8-15-10-16-12)9-11-3-4-13(18)14(7-11)19-2/h3-4,7-8,10,18H,5-6,9H2,1-2H3,(H,15,16) INCHIAUX=IRHMALISIVSUKP-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:4650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349449 SCANS=6422 57.288589 1700.546021 58.354939 1687.616821 70.021339 1874.281372 71.625389 1874.95874 74.570633 1696.09082 92.549019 3178.424805 92.554062 4535.266602 96.995758 1754.41748 109.076447 6814.914551 116.403816 1973.526245 126.102669 222497.46875 128.196671 2003.040039 137.051178 2774.86084 137.059601 152396.859375 151.444138 2132.634521 184.396164 1858.638062 192.454865 2094.204102 216.177567 4230.009277 244.145584 2594.789062 262.076141 3476.049805 262.107483 2590.855225 262.155151 64861.472656 262.18158 8714.186523 262.222321 4187.595703 262.251648 2521.118652 END IONS BEGIN IONS TITLE=CCMSLIB00016349450 PEPMASS=284.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C14H19N3O2/c1-17(6-5-12-8-15-10-16-12)9-11-3-4-13(18)14(7-11)19-2/h3-4,7-8,10,18H,5-6,9H2,1-2H3,(H,15,16) INCHIAUX=IRHMALISIVSUKP-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349450 SCANS=6423 60.19875 1591.573486 61.402481 1795.679077 64.767662 1878.115967 71.982773 3421.117432 86.015083 4991.739258 90.977112 9766.083984 91.669327 1889.716919 92.551163 2971.996094 95.35331 1973.43811 146.168686 2130.477051 146.188583 2086.214111 148.084366 624839.125 148.108612 3370.262207 159.041504 307719.25 177.052658 4454.948242 189.620117 2755.402588 207.95665 3289.183594 243.112198 4518.72998 255.456024 2131.226562 283.859924 2330.785156 284.105957 4667.36377 284.136719 88733.28125 284.167572 4390.978027 END IONS BEGIN IONS TITLE=CCMSLIB00016349451 PEPMASS=306.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2cncn2C)C(=O)O)ccc1O INCHI=InChI=1S/C15H19N3O4/c1-18-9-16-8-11(18)6-12(15(20)21)17-7-10-3-4-13(19)14(5-10)22-2/h3-5,8-9,12,17,19H,6-7H2,1-2H3,(H,20,21)/t12-/m0/s1 INCHIAUX=SKIDKLSFOOBVBR-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349451 SCANS=6424 54.383518 99843.367188 58.503342 136991.9375 60.097698 124811.828125 61.672611 118345.367188 68.050323 127968.65625 81.045624 153233.453125 82.053436 164635.765625 83.060928 443803.28125 92.549362 177591.75 92.554359 166418.078125 95.06134 456857.71875 96.068733 17313354.0 97.076523 5345681.5 109.076378 19386968.0 110.063843 274275.5 110.071587 8714225.0 110.07943 219395.703125 111.635246 120576.03125 121.557999 143549.3125 123.044144 314321.375 123.055023 167002.578125 124.087143 46814392.0 125.071503 1003319.0 125.094917 46491152.0 126.102989 1275101.5 126.112427 196466.734375 137.059647 2836565.0 141.065643 430050.78125 146.295898 152355.15625 150.214737 133023.765625 152.070602 282365.6875 152.082031 322842.90625 153.065811 7293391.5 166.086578 221051.359375 170.080338 120562.453125 170.092285 7051769.5 177.81752 148962.09375 245.128983 427563.96875 262.126556 347763.3125 262.154877 12190231.0 262.183807 271483.09375 288.135132 738169.0 295.288147 130625.5 305.600311 167980.3125 306.071442 487294.6875 306.088806 297273.15625 306.144562 71589840.0 306.217133 521424.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349452 PEPMASS=328.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2cncn2C)C(=O)O)ccc1O INCHI=InChI=1S/C15H19N3O4/c1-18-9-16-8-11(18)6-12(15(20)21)17-7-10-3-4-13(19)14(5-10)22-2/h3-5,8-9,12,17,19H,6-7H2,1-2H3,(H,20,21)/t12-/m0/s1 INCHIAUX=SKIDKLSFOOBVBR-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349452 SCANS=6425 50.800789 5349.414551 77.467133 6459.553223 88.022667 6305.904297 92.550827 31516.433594 92.556061 9497.880859 96.006073 41999.394531 97.076599 36249.386719 100.659698 6923.135254 105.042473 11954.663086 119.058273 129444.601562 122.036423 11158.958984 131.057938 65190.308594 137.059647 1603001.75 137.081497 11289.805664 141.143417 6983.669434 147.052979 21030.291016 159.013824 23572.949219 159.041565 3686213.75 159.068405 25948.880859 160.049545 11659.410156 173.112885 7054.835938 174.063614 35106.929688 175.047775 363126.53125 177.052155 28969.091797 188.068069 61293.355469 192.026993 20302.560547 192.03772 36691.964844 192.046051 15466.200195 192.074203 5325696.5 192.109955 36575.15625 200.067856 10294.02832 206.078415 50461.386719 225.19191 8329.046875 232.057785 791387.6875 254.101349 23281.255859 255.110352 40799.613281 273.087036 7383.464844 328.126312 1093733.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349453 PEPMASS=228.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCSC)ccc1O INCHI=InChI=1S/C11H17NO2S/c1-14-11-7-9(3-4-10(11)13)8-12-5-6-15-2/h3-4,7,12-13H,5-6,8H2,1-2H3 INCHIAUX=FCKGLPNFLQRQHV-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349453 SCANS=6426 51.024281 22664.078125 52.03199 5430.71875 53.039421 5413.950684 55.01897 6130.324707 60.003639 8423.333984 63.024071 4771.081543 65.039719 16197.270508 66.047417 9384.345703 75.018341 24677.328125 75.027 3447157.0 75.036011 23063.644531 77.039017 10602.611328 78.109306 5224.687012 79.054916 7925.502441 81.070343 8199.517578 91.055099 8684.480469 92.053337 1429340.875 92.551498 29059.847656 94.041656 65918.609375 105.033707 13791.525391 107.04995 13264.427734 122.036369 262076.828125 137.013931 22869.582031 137.018021 26796.349609 137.031235 67146.03125 137.037766 175670.734375 137.042572 183224.421875 137.059601 28937816.0 137.077026 119987.585938 137.081909 170786.03125 137.094421 41954.339844 137.099792 19831.925781 137.107483 10315.470703 137.111542 9358.96875 151.075424 27038.652344 228.104385 29865.234375 228.215286 14486.731445 END IONS BEGIN IONS TITLE=CCMSLIB00016349454 PEPMASS=228.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCSC)ccc1O INCHI=InChI=1S/C11H17NO2S/c1-14-11-7-9(3-4-10(11)13)8-12-5-6-15-2/h3-4,7,12-13H,5-6,8H2,1-2H3 INCHIAUX=FCKGLPNFLQRQHV-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349454 SCANS=6427 51.023941 271300.25 53.922409 161261.265625 54.495529 188540.0625 64.479881 208186.03125 70.608994 215057.84375 75.027023 59519068.0 77.039413 523573.625 92.053383 25695732.0 92.547951 430875.09375 92.554337 707999.125 94.041557 1608794.25 101.668617 248054.5625 107.049263 267984.625 122.036362 4450547.5 137.013901 451949.0625 137.018234 238712.203125 137.025146 647375.3125 137.037888 3330154.0 137.042648 3635078.25 137.059662 536662592.0 137.077148 2255564.25 137.081909 3051785.5 137.100403 631419.5625 137.107651 294962.15625 137.11116 229393.171875 151.075317 791391.6875 212.493286 257118.828125 228.104416 550307.5625 228.191635 231806.453125 228.215088 650972.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349455 PEPMASS=267.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(C)=O)ccc1O INCHI=InChI=1S/C14H22N2O3/c1-11(17)16-8-4-3-7-15-10-12-5-6-13(18)14(9-12)19-2/h5-6,9,15,18H,3-4,7-8,10H2,1-2H3,(H,16,17) INCHIAUX=HPDVELTYYXDHGN-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349455 SCANS=6428 51.023979 193446.3125 57.500172 202250.671875 72.045128 861917.1875 72.077789 382101.53125 72.08149 3742568.5 77.039597 177569.09375 84.041153 189051.109375 92.552094 389918.25 93.160439 170835.0 114.091591 54069644.0 114.112991 256822.40625 122.036613 1218798.25 131.097336 1317560.875 131.101593 733783.5 131.117905 183922416.0 131.138123 1338418.625 137.03743 1333478.625 137.059616 179981488.0 137.081467 1149902.0 231.642731 238956.671875 267.169983 7613025.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349456 PEPMASS=289.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(C)=O)ccc1O INCHI=InChI=1S/C14H22N2O3/c1-11(17)16-8-4-3-7-15-10-12-5-6-13(18)14(9-12)19-2/h5-6,9,15,18H,3-4,7-8,10H2,1-2H3,(H,16,17) INCHIAUX=HPDVELTYYXDHGN-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349456 SCANS=6429 72.287323 2193.955566 80.166183 1810.916382 80.507736 1877.704346 92.552361 3646.055664 124.086853 3347.488037 137.059723 19640.904297 153.099899 13830.301758 159.04158 30539.013672 159.150085 2259.039307 165.099899 2521.378662 166.097534 7360.660156 190.519196 2045.908813 198.176834 3965.973633 202.326233 2045.082397 209.045471 2036.310547 282.012085 2889.62085 289.151733 801989.75 289.218475 5390.262207 END IONS BEGIN IONS TITLE=CCMSLIB00016349457 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCO)ccc1O INCHI=InChI=1S/C11H17NO3/c1-15-11-7-9(3-4-10(11)14)8-12-5-2-6-13/h3-4,7,12-14H,2,5-6,8H2,1H3 INCHIAUX=IJTGWNJOTNKFAS-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349457 SCANS=6430 50.790119 31966.65625 51.024071 67600.421875 58.065971 635979.1875 76.076401 11608641.0 77.039299 46221.21875 92.549789 114174.15625 94.04184 148771.1875 99.007622 45804.523438 119.922913 45981.289062 122.036484 406085.96875 130.107788 43467.105469 137.031342 233666.84375 137.03772 517197.625 137.042679 494952.46875 137.059647 83600904.0 137.077118 399644.46875 137.081802 517932.53125 212.072632 52856.363281 212.127487 408388.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349458 PEPMASS=225.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_vanillin (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCN)ccc1O INCHI=InChI=1S/C12H20N2O2/c1-16-12-8-10(4-5-11(12)15)9-14-7-3-2-6-13/h4-5,8,14-15H,2-3,6-7,9,13H2,1H3 INCHIAUX=RROUIOPPCGBHQB-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349458 SCANS=6431 52.032009 2417.439697 57.070881 1930.034668 62.913021 2151.823486 70.065643 2808.885254 71.879044 2315.48584 72.081413 15798.308594 74.09716 56122.222656 80.050362 2050.38623 80.427307 2340.592529 81.057907 2454.620117 88.087669 2432.0979 89.107841 39778.015625 92.549004 3123.17334 92.553757 3359.136475 101.10775 388773.28125 105.61232 2505.147949 109.05275 5134.45459 110.036507 4650.586426 111.044449 4383.055664 112.093002 2343.324219 114.109047 2610.991211 120.044563 28824.457031 122.035988 3056.92041 124.05191 21819.927734 124.076157 7811.703613 124.087082 5509.385254 125.060387 2995.069824 125.071114 8960.108398 137.038696 6930.234375 137.047165 261700.6875 137.059616 329660.3125 138.06311 18062.449219 152.044907 12813.924805 152.070557 2160126.0 152.096451 15002.769531 152.102783 4094.434082 152.283829 2236.251221 186.160309 3341.854736 186.196167 10027.313477 189.176315 2841.278809 224.573624 2437.813965 225.081161 2847.705078 225.138123 4670.291504 225.159302 63089.832031 225.187759 8955.853516 END IONS BEGIN IONS TITLE=CCMSLIB00016349459 PEPMASS=225.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_vanillin (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCN)ccc1O INCHI=InChI=1S/C12H20N2O2/c1-16-12-8-10(4-5-11(12)15)9-14-7-3-2-6-13/h4-5,8,14-15H,2-3,6-7,9,13H2,1H3 INCHIAUX=RROUIOPPCGBHQB-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349459 SCANS=6432 51.024078 18766.738281 72.081543 1720916.25 72.089912 12767.177734 88.087624 128915.945312 89.107903 2054660.625 89.663811 12053.110352 92.04763 15674.546875 92.549332 9138.428711 92.55439 9620.298828 93.042839 153449.8125 94.04184 29262.091797 110.061684 12195.728516 110.069183 290355.15625 122.036491 88436.835938 135.053101 57029.554688 137.012634 18342.451172 137.03743 108542.9375 137.059677 19263936.0 137.081741 149057.59375 137.088287 34467.589844 137.100616 24354.505859 138.052475 1816248.5 155.07962 56727.226562 162.063721 27913.78125 163.047653 187307.71875 166.204666 9966.097656 180.074234 1324181.125 180.10907 31496.267578 190.095764 51128.027344 207.121582 2238042.75 208.105698 236858.9375 208.132385 62379.992188 225.131805 2006740.25 225.159012 811906.25 225.17807 25247.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016349460 PEPMASS=225.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_vanillin (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCN)ccc1O INCHI=InChI=1S/C12H20N2O2/c1-16-12-8-10(4-5-11(12)15)9-14-7-3-2-6-13/h4-5,8,14-15H,2-3,6-7,9,13H2,1H3 INCHIAUX=RROUIOPPCGBHQB-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349460 SCANS=6433 51.024071 3552.74585 52.703461 2342.723389 55.579739 2098.880615 58.06601 2327.229004 72.081512 359050.5625 75.092453 8675.423828 89.107872 449050.46875 92.551369 13324.420898 94.041817 5603.893066 107.126167 2585.804932 114.075867 2994.895752 122.036453 20258.378906 123.044678 3438.438477 137.031448 10039.609375 137.037384 29236.8125 137.042664 15228.558594 137.059631 4180704.5 137.081314 25930.181641 137.093475 4342.621582 137.099945 4586.714355 148.042526 2488.37085 151.075256 106983.320312 151.087601 3868.708984 152.069214 7274.678223 162.01918 10725.1875 184.001358 558275.0625 184.056595 6386.649414 208.132675 17316.777344 225.12146 14389.905273 225.159439 190126.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016349461 PEPMASS=225.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_vanillin (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCN)ccc1O INCHI=InChI=1S/C12H20N2O2/c1-16-12-8-10(4-5-11(12)15)9-14-7-3-2-6-13/h4-5,8,14-15H,2-3,6-7,9,13H2,1H3 INCHIAUX=RROUIOPPCGBHQB-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349461 SCANS=6434 52.03183 2414.583496 53.518749 1808.248901 55.055038 3160.350586 56.79958 1800.13623 57.070751 2858.745361 59.944099 1815.289062 59.97937 1955.682251 70.065788 2198.644043 72.081673 14121.939453 74.097153 49586.984375 75.027023 11957.65625 88.08744 2770.749756 89.107826 43644.933594 92.05011 3565.483887 92.552544 2796.137695 98.079491 2562.236328 101.107727 400193.28125 105.541496 2199.757568 106.068863 62660.476562 109.052429 3126.195557 110.036751 3019.41748 120.044472 35133.246094 122.036713 2976.88208 124.052048 16498.517578 124.075859 9617.541016 125.059776 3464.951416 137.047119 265931.125 137.05957 385708.46875 137.08168 3486.755371 138.063034 8289.416016 152.044937 9938.253906 152.050415 12555.799805 152.070511 2228417.75 152.096512 16865.107422 153.695984 2376.421631 225.159714 59845.125 225.199173 1845.316772 225.214981 20459.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016349462 PEPMASS=298.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C14H19NO4S/c1-3-6-20-9-11(14(17)18)15-8-10-4-5-12(16)13(7-10)19-2/h3-5,7,11,15-16H,1,6,8-9H2,2H3,(H,17,18)/t11-/m0/s1 INCHIAUX=OXNUQVJLEVBJOZ-NSHDSACASA-N PUBMED=vanillin_Amine_batch5_P5_C8.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349462 SCANS=6435 51.02409 186730.546875 55.018791 91412.046875 59.461922 79869.460938 65.039688 135895.28125 66.047318 135593.25 66.810089 96302.820312 72.578819 97070.304688 73.011414 8955001.0 73.015717 154387.25 74.006577 285177.3125 77.039322 112468.539062 77.99408 97364.484375 83.169472 103039.554688 87.640266 86886.375 87.84301 95231.398438 91.055367 107546.0 92.548286 220167.03125 92.5541 316503.71875 94.041542 702526.0 95.049408 107013.851562 107.049583 113147.1875 116.052963 353648.25 120.011948 534407.5 122.036423 2706998.25 137.018555 361232.125 137.03746 1637819.0 137.059708 248577040.0 137.076813 1579972.875 137.081421 1598467.5 137.106598 319517.875 145.007904 558155.0625 145.012527 303487.6875 145.031738 71954192.0 161.765793 139102.59375 162.058228 26716614.0 291.800262 122487.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016349463 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-9(2,8(15)16)10-5(7(13)14)3-4-6(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=ORUMYAVISZYRPP-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349463 SCANS=6436 51.552898 1488.418579 61.3997 1331.718018 73.0112 8178.117188 84.045113 4674.251465 92.553291 2210.710938 96.96946 2204.032959 104.420509 1736.546753 105.069908 4298.350586 108.372833 1584.790527 112.384148 1524.599121 125.365044 2466.225342 130.0867 2011.566284 132.080841 4877.062012 138.102829 3541.293701 142.08638 11836.852539 145.031967 12673.210938 150.021835 3283.243164 170.026962 3236.864502 170.08078 24023.486328 175.911499 1869.384399 176.216202 2031.623291 188.073898 9701.451172 188.091339 81308.539062 234.096939 29350.939453 234.130005 4551.103027 234.221085 5594.744629 241.939316 1796.331665 END IONS BEGIN IONS TITLE=CCMSLIB00016349464 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCS)C(=O)O INCHI=InChI=1S/C7H13NO4S/c9-6(10)2-1-5(7(11)12)8-3-4-13/h5,8,13H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=ACMFQJIIMVBLIG-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349464 SCANS=6437 53.359921 3407.666016 61.011471 116569.835938 63.778709 3558.890625 64.604347 3721.343994 65.537712 4291.231445 71.982788 129752.226562 77.600029 4342.106934 84.044968 293558.96875 84.048927 2965.812744 84.816406 4176.981934 85.028976 7931.124023 90.60157 3565.846191 90.977242 14339.633789 92.553268 17201.623047 102.048409 9324.261719 102.055298 302371.03125 107.049698 5341.965332 130.049835 712016.625 131.033554 10172.43457 144.047638 7476.978027 145.031616 13361.536133 148.060257 611548.0 156.065323 22223.087891 162.058121 77473.679688 178.365845 4635.434082 190.053101 15320.862305 208.063614 312544.4375 208.180557 13160.966797 END IONS BEGIN IONS TITLE=CCMSLIB00016349465 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCS)C(=O)O INCHI=InChI=1S/C7H13NO4S/c9-6(10)2-1-5(7(11)12)8-3-4-13/h5,8,13H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=ACMFQJIIMVBLIG-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349465 SCANS=6438 58.821739 3789.004395 60.585281 3509.620117 61.011471 74304.148438 75.026733 9243.745117 77.871429 3718.111328 78.362427 4672.133301 84.04496 175973.46875 85.028641 4830.938477 87.267143 4553.163574 92.033417 3962.475586 92.549026 4726.276855 92.554123 4553.291504 97.076477 27886.572266 102.048439 7632.359863 102.055313 168924.65625 102.061287 3053.450928 103.324364 3927.943115 109.07618 30126.605469 126.102577 18800.988281 130.04982 419456.9375 131.03392 7500.820312 131.117828 8986.602539 135.316376 4754.703125 145.03093 4644.420898 148.060257 381487.0 149.574158 3992.636475 156.065155 11260.500977 162.058075 44006.234375 208.063599 187900.84375 208.106979 8995.323242 208.13504 7721.833984 208.160477 8829.164062 208.180649 181929.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349466 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCS)C(=O)O INCHI=InChI=1S/C7H13NO4S/c9-6(10)2-1-5(7(11)12)8-3-4-13/h5,8,13H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=ACMFQJIIMVBLIG-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349466 SCANS=6439 59.730301 1748.47168 61.01136 8095.73291 78.99765 2046.277954 84.044922 18294.822266 84.960243 27136.121094 91.054848 2192.215332 92.549812 3451.874512 97.076469 2494.635986 100.039673 4264.933105 100.431992 1655.951294 102.05529 18582.160156 102.970802 12079.405273 107.049423 3074.107422 109.076439 3265.642578 118.065102 2678.847412 118.975037 2027.167969 120.980637 9629.861328 125.986549 6199.263184 126.102707 3046.447021 128.03421 8883.884766 130.040222 3743.177246 130.049896 45273.730469 132.081009 4636.175781 134.026947 1918.673218 138.991653 1658.813599 143.996704 29596.431641 144.04747 10963.844727 146.044495 6674.655762 148.049622 2048.597412 148.060211 35151.40625 150.090973 1782.200928 160.042618 6672.952637 162.006958 7733.349121 162.038345 4600.663086 162.058182 14666.150391 163.05603 3947.711914 172.042465 21519.470703 190.053131 6657.751465 190.069275 1841.458984 190.08905 3943.084961 190.122757 2345.4646 208.045273 4775.207031 208.063599 21542.382812 208.096207 2606.696289 208.132843 7766.560547 208.180573 32579.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016349467 PEPMASS=230.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCS)C(=O)O INCHI=InChI=1S/C7H13NO4S/c9-6(10)2-1-5(7(11)12)8-3-4-13/h5,8,13H,1-4H2,(H,9,10)(H,11,12) INCHIAUX=ACMFQJIIMVBLIG-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349467 SCANS=6440 60.008869 1428.108521 61.699169 1457.656494 63.249569 1467.659668 69.917137 1411.386353 73.645081 1661.989502 74.988113 1725.278564 80.032242 1565.093628 92.548729 3898.351074 92.554863 5810.175293 95.440002 1798.329956 99.549217 1608.666016 100.367249 1744.2948 105.00573 1791.624512 126.102882 2392.647217 127.106339 1982.986938 127.853233 1651.992432 134.096115 2392.575928 148.034424 30162.990234 152.081558 3059.864014 153.0858 13193.216797 168.065231 18052.611328 173.099686 1743.595337 189.024887 8661.196289 191.797318 1824.520874 198.309479 1945.497681 202.053207 4217.764648 212.03479 31765.128906 225.057846 2017.984497 230.045761 18394.716797 230.099243 3600.338135 230.164825 3929.759521 230.188126 3191.35791 230.248703 4013.15918 END IONS BEGIN IONS TITLE=CCMSLIB00016349468 PEPMASS=252.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6S/c10-6(11)2-1-4(7(12)13)9-5(3-16)8(14)15/h4-5,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=RJCMKMFXPCCRNJ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349468 SCANS=6441 53.101528 4826.408691 54.21312 3993.88501 58.995739 16284.458984 59.011951 4817.094238 60.037369 5136.697754 67.135193 4340.957031 76.022011 8274.629883 80.050003 12107.228516 84.039909 7481.445801 84.044937 178126.71875 85.029228 27723.515625 86.990349 43352.082031 102.055313 133877.234375 103.039597 6483.498047 105.000732 65299.910156 114.037567 34532.011719 117.000183 9479.864258 122.02726 31923.009766 126.05471 45010.042969 130.049866 242372.8125 131.033432 14418.141602 142.031998 661492.75 142.041199 10779.081055 148.060257 211265.84375 154.049576 10210.921875 159.611084 6001.62207 160.04245 63766.648438 170.026291 26368.394531 182.04451 65713.4375 188.037354 1087400.875 189.021255 62973.378906 200.054855 38471.558594 206.047913 655876.25 216.032089 9928.420898 234.042282 15380.648438 252.014587 7834.361816 252.053238 464120.46875 252.0914 7796.612305 END IONS BEGIN IONS TITLE=CCMSLIB00016349469 PEPMASS=252.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6S/c10-6(11)2-1-4(7(12)13)9-5(3-16)8(14)15/h4-5,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=RJCMKMFXPCCRNJ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349469 SCANS=6442 55.62579 3251.486328 56.30595 3584.276123 58.995781 14190.513672 74.98259 4310.568848 75.478317 3836.809082 76.022057 9593.794922 80.049843 14115.256836 84.039833 6251.567871 84.044983 180818.0 85.029053 47676.324219 86.990463 35093.285156 92.553581 11939.255859 96.170067 4168.070312 102.055328 122501.679688 105.000793 55853.515625 114.01738 4030.043213 114.037354 47516.867188 117.000618 13989.639648 122.027229 53606.253906 125.821167 4808.366211 126.055 36662.921875 129.073746 3922.662598 130.04985 234225.203125 130.057938 2731.22583 131.033737 14261.518555 142.013153 10774.257812 142.032028 737444.9375 148.060333 230407.703125 148.072433 7209.037598 154.049454 6121.089844 160.022385 16363.81543 160.042587 66443.125 160.709549 5328.235352 170.026779 21275.177734 177.295914 5264.080566 180.562286 4979.067871 182.044464 14951.828125 184.759552 4753.581543 186.021591 17030.984375 188.018234 99104.664062 188.037354 771458.3125 189.021484 87577.398438 200.055191 7552.542969 206.030518 42329.476562 206.047928 1052238.625 216.032852 11742.360352 234.044052 5868.340332 252.053513 432237.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349470 PEPMASS=371.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O8S2/c12-5(9(16)17)3-22-23-4-7(11(20)21)13-6(10(18)19)1-2-8(14)15/h5-7,13H,1-4,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6?,7?/m0/s1 INCHIAUX=CKIXRZUBCZRXAO-VTSJMVTISA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349470 SCANS=6443 50.008579 1959.780884 51.400021 2729.656982 74.006721 3765.634766 74.024384 14375.765625 84.044891 4504.008789 85.029037 2685.791504 110.060097 2462.884277 112.021843 6128.91748 116.295319 2276.588623 120.003838 3294.753662 120.011543 30043.871094 122.027908 3641.286621 126.055237 2654.640625 128.070709 7387.975586 130.049744 7217.951172 131.033386 3097.095459 132.011276 7305.003418 139.91803 2823.812744 140.016113 33178.25 142.032196 4685.365723 147.115936 4579.812988 148.060257 41221.585938 151.983322 93368.0 153.99884 6864.186035 154.049774 18173.701172 158.026871 28904.449219 158.044754 6136.782715 160.006332 5130.916992 161.132309 9271.136719 168.013077 3352.895508 172.060287 29579.013672 175.14798 3127.550781 177.998795 12704.299805 178.190933 2442.568359 180.505096 2517.287354 182.044693 6353.800293 186.022003 45413.160156 186.038406 3725.666748 188.037781 17548.146484 200.055267 6902.836426 204.032333 98897.609375 204.049393 3760.216553 206.048218 3976.585449 218.065964 14445.988281 220.007004 2709.294922 224.002762 2952.652588 227.643051 2730.492432 232.003098 4972.285156 232.027115 221279.65625 232.051361 5182.051758 234.042816 9436.010742 235.168869 3356.659912 250.010315 2612.885742 250.037521 176465.34375 250.26709 2385.385986 252.053085 29526.394531 284.025085 5119.291504 307.040741 8267.008789 325.051331 9969.514648 353.046783 20516.753906 371.057037 69007.117188 371.293304 12403.155273 END IONS BEGIN IONS TITLE=CCMSLIB00016349471 PEPMASS=371.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O8S2/c12-5(9(16)17)3-22-23-4-7(11(20)21)13-6(10(18)19)1-2-8(14)15/h5-7,13H,1-4,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t5-,6?,7?/m0/s1 INCHIAUX=CKIXRZUBCZRXAO-VTSJMVTISA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349471 SCANS=6444 62.276451 1882.828247 63.590881 2074.3479 74.024239 6442.12793 78.051804 1991.978149 81.117271 2356.382568 84.045212 3393.951172 92.55175 3179.666504 94.385857 2449.484619 108.519447 2174.498779 111.843513 2054.830078 112.021858 2825.421387 120.011337 7860.205078 135.116211 2291.41748 139.704514 2244.285645 140.01619 11498.708984 148.060028 11241.333984 149.132828 4239.94043 151.983383 31105.964844 154.04953 7306.241211 158.026672 10794.395508 161.132217 6401.669434 172.06041 11626.68457 177.998947 5252.730957 182.045105 5419.45752 186.02179 9686.282227 188.037964 2851.581787 201.161835 2391.58374 204.032257 65454.398438 206.048569 2626.119629 218.065994 4890.062988 232.0271 33813.890625 234.043594 5685.517578 235.170395 3581.339355 250.037476 48732.226562 252.05304 9066.500977 260.028961 2366.832764 307.039642 2747.678467 325.05307 3627.331055 353.047058 11911.540039 371.056732 19415.277344 371.293182 14165.884766 394.787292 2776.254883 END IONS BEGIN IONS TITLE=CCMSLIB00016349472 PEPMASS=371.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O8S2/c12-5(9(16)17)3-22-23-4-7(11(20)21)13-6(10(18)19)1-2-8(14)15/h5-7,13H,1-4,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t5?,6?,7-/m0/s1 INCHIAUX=CKIXRZUBCZRXAO-AHXFUIDQSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349472 SCANS=6445 50.008579 1959.780884 51.400021 2729.656982 74.006721 3765.634766 74.024384 14375.765625 84.044891 4504.008789 85.029037 2685.791504 110.060097 2462.884277 112.021843 6128.91748 116.295319 2276.588623 120.003838 3294.753662 120.011543 30043.871094 122.027908 3641.286621 126.055237 2654.640625 128.070709 7387.975586 130.049744 7217.951172 131.033386 3097.095459 132.011276 7305.003418 139.91803 2823.812744 140.016113 33178.25 142.032196 4685.365723 147.115936 4579.812988 148.060257 41221.585938 151.983322 93368.0 153.99884 6864.186035 154.049774 18173.701172 158.026871 28904.449219 158.044754 6136.782715 160.006332 5130.916992 161.132309 9271.136719 168.013077 3352.895508 172.060287 29579.013672 175.14798 3127.550781 177.998795 12704.299805 178.190933 2442.568359 180.505096 2517.287354 182.044693 6353.800293 186.022003 45413.160156 186.038406 3725.666748 188.037781 17548.146484 200.055267 6902.836426 204.032333 98897.609375 204.049393 3760.216553 206.048218 3976.585449 218.065964 14445.988281 220.007004 2709.294922 224.002762 2952.652588 227.643051 2730.492432 232.003098 4972.285156 232.027115 221279.65625 232.051361 5182.051758 234.042816 9436.010742 235.168869 3356.659912 250.010315 2612.885742 250.037521 176465.34375 250.26709 2385.385986 252.053085 29526.394531 284.025085 5119.291504 307.040741 8267.008789 325.051331 9969.514648 353.046783 20516.753906 371.057037 69007.117188 371.293304 12403.155273 END IONS BEGIN IONS TITLE=CCMSLIB00016349473 PEPMASS=371.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O8S2/c12-5(9(16)17)3-22-23-4-7(11(20)21)13-6(10(18)19)1-2-8(14)15/h5-7,13H,1-4,12H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t5?,6?,7-/m0/s1 INCHIAUX=CKIXRZUBCZRXAO-AHXFUIDQSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349473 SCANS=6446 62.276451 1882.828247 63.590881 2074.3479 74.024239 6442.12793 78.051804 1991.978149 81.117271 2356.382568 84.045212 3393.951172 92.55175 3179.666504 94.385857 2449.484619 108.519447 2174.498779 111.843513 2054.830078 112.021858 2825.421387 120.011337 7860.205078 135.116211 2291.41748 139.704514 2244.285645 140.01619 11498.708984 148.060028 11241.333984 149.132828 4239.94043 151.983383 31105.964844 154.04953 7306.241211 158.026672 10794.395508 161.132217 6401.669434 172.06041 11626.68457 177.998947 5252.730957 182.045105 5419.45752 186.02179 9686.282227 188.037964 2851.581787 201.161835 2391.58374 204.032257 65454.398438 206.048569 2626.119629 218.065994 4890.062988 232.0271 33813.890625 234.043594 5685.517578 235.170395 3581.339355 250.037476 48732.226562 252.05304 9066.500977 260.028961 2366.832764 307.039642 2747.678467 325.05307 3627.331055 353.047058 11911.540039 371.056732 19415.277344 371.293182 14165.884766 394.787292 2776.254883 END IONS BEGIN IONS TITLE=CCMSLIB00016349474 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c9-4-1-5-10-6(8(13)14)2-3-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14) INCHIAUX=GAEIBTGVKWCLDW-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349474 SCANS=6447 53.44315 1313.463623 56.53952 1849.718262 58.065849 4417.716309 70.065567 2426.187988 72.044884 8513.856445 72.081139 7363.436523 73.639977 1728.758789 84.045029 18307.947266 84.081291 13225.220703 84.737244 1811.802368 86.060593 31190.501953 87.044487 36751.007812 92.070869 2916.036621 92.550667 7118.117188 92.686653 1933.420654 101.071228 31897.867188 112.075958 21200.259766 114.054764 6461.128418 114.091553 126682.578125 116.070709 5840.984863 118.07505 2490.989502 119.081627 16062.707031 127.578278 1873.827515 128.106918 2626.706543 132.080429 2772.484131 142.049622 18598.021484 142.085938 4495.280762 143.117722 26913.537109 146.117172 8395.125977 151.086243 23024.515625 159.113129 2511.855469 160.111984 2713.118408 163.022003 1975.030518 164.152267 4740.553711 169.096909 350602.09375 170.080933 195524.671875 176.123795 2122.177734 178.167984 3739.64624 187.025467 2420.649902 187.108154 15526.048828 187.143784 26630.255859 188.091187 12335.116211 205.118195 158245.1875 205.154343 159099.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016349475 PEPMASS=333.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24N4O6/c1-15-13(16-7-3-4-8(14)11(20)21)17(2)9(12(22)23)5-6-10(18)19/h8-9H,3-7,14H2,1-2H3,(H,15,16)(H,18,19)(H,20,21)(H,22,23)/t8-,9?/m0/s1 INCHIAUX=OLVOJDMRSUPECN-IENPIDJESA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349475 SCANS=6448 59.189861 8950.888672 62.475891 7770.089844 65.797173 9201.894531 70.065964 61265.542969 71.060997 21453.361328 72.081512 12368.939453 75.290443 8793.800781 88.087448 156871.609375 92.552277 12650.791992 113.071114 58590.136719 114.055161 15730.789062 114.102547 14189.902344 115.11071 39726.53125 116.070557 52604.472656 124.644012 9795.613281 130.050156 31752.416016 141.10199 30184.996094 142.049789 20905.8125 148.059845 13851.296875 152.957916 9788.024414 153.101822 10180.685547 154.086578 12741.432617 156.101807 66207.867188 158.128647 722435.8125 159.160385 22480.867188 179.081512 19736.957031 181.097061 115586.875 182.080994 24279.546875 184.096619 30291.884766 186.123734 20009.261719 188.138702 19185.175781 199.107239 17929.240234 200.091537 572945.75 202.107391 42573.640625 202.141678 70763.539062 203.150101 267376.4375 225.086777 66812.117188 227.102997 74589.351562 228.086151 98334.671875 243.098007 52271.695312 243.181778 27721.681641 245.112137 13686.956055 246.096741 226754.34375 253.081024 16229.420898 260.12265 13918.895508 288.118591 92421.070312 315.165619 459402.90625 333.17627 2284761.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349476 PEPMASS=333.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C13H24N4O6/c1-14-13(15-2)16-7-3-4-8(11(20)21)17-9(12(22)23)5-6-10(18)19/h8-9,17H,3-7H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H2,14,15,16)/t8-,9?/m0/s1 INCHIAUX=XIOUFCSEJUBLCO-IENPIDJESA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349476 SCANS=6449 59.189861 8950.888672 62.475891 7770.089844 65.797173 9201.894531 70.065964 61265.542969 71.060997 21453.361328 72.081512 12368.939453 75.290443 8793.800781 88.087448 156871.609375 92.552277 12650.791992 113.071114 58590.136719 114.055161 15730.789062 114.102547 14189.902344 115.11071 39726.53125 116.070557 52604.472656 124.644012 9795.613281 130.050156 31752.416016 141.10199 30184.996094 142.049789 20905.8125 148.059845 13851.296875 152.957916 9788.024414 153.101822 10180.685547 154.086578 12741.432617 156.101807 66207.867188 158.128647 722435.8125 159.160385 22480.867188 179.081512 19736.957031 181.097061 115586.875 182.080994 24279.546875 184.096619 30291.884766 186.123734 20009.261719 188.138702 19185.175781 199.107239 17929.240234 200.091537 572945.75 202.107391 42573.640625 202.141678 70763.539062 203.150101 267376.4375 225.086777 66812.117188 227.102997 74589.351562 228.086151 98334.671875 243.098007 52271.695312 243.181778 27721.681641 245.112137 13686.956055 246.096741 226754.34375 253.081024 16229.420898 260.12265 13918.895508 288.118591 92421.070312 315.165619 459402.90625 333.17627 2284761.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349477 PEPMASS=381.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N2O9S/c16-9(15-8(5-25)13(23)24)3-1-6(11(19)20)14-7(12(21)22)2-4-10(17)18/h6-8,14,25H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t6-,7?,8-/m0/s1 INCHIAUX=GTQUOKBRQJHDOC-PPSBICQBSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:3440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349477 SCANS=6450 58.996201 11785.821289 66.617149 8347.128906 76.022018 30164.787109 78.699944 8218.750977 80.352966 8403.979492 84.045013 110084.859375 85.028877 36263.070312 86.990517 18565.230469 92.551628 15381.025391 94.065613 9796.55957 102.055321 51263.933594 105.000603 38811.417969 111.049217 8942.624023 117.173653 8364.919922 122.027153 325021.0625 122.059761 81738.085938 130.049866 675128.5625 140.070572 25720.871094 142.021149 20363.861328 142.032059 404414.625 148.060211 188356.46875 150.054962 108291.914062 168.065338 2507993.0 170.026321 48491.507812 172.043671 14729.154297 185.01506 9935.68457 186.076553 33065.65625 188.023849 9959.704102 188.037369 768176.4375 196.060287 999279.375 206.047592 21227.060547 214.070709 1683606.0 216.03215 48456.160156 232.081573 30332.908203 234.04274 1067351.25 242.043472 5327.149902 242.065567 209093.140625 251.069305 9482.423828 260.076935 38741.269531 271.074615 10591.486328 289.083099 15598.711914 317.079529 44242.660156 335.09024 480851.59375 345.078308 13079.007812 363.086121 61728.085938 381.095612 656247.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349478 PEPMASS=403.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N2O9S/c16-9(15-8(5-25)13(23)24)3-1-6(11(19)20)14-7(12(21)22)2-4-10(17)18/h6-8,14,25H,1-5H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24)/t6-,7?,8-/m0/s1 INCHIAUX=GTQUOKBRQJHDOC-PPSBICQBSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:3399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349478 SCANS=6451 57.244259 1694.95813 92.552597 3262.898438 94.750526 2175.993164 105.277718 2219.931641 112.745216 2247.161621 119.772171 2501.822266 177.135117 2430.26416 236.052017 6543.382812 264.046753 6684.60791 273.051239 3518.442383 274.838135 2768.901611 282.057831 40436.5 282.085663 4334.677246 300.066742 2662.155273 385.066406 28278.833984 403.077423 47408.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349479 PEPMASS=310.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c13-3-6(9(18)10(19)7(15)4-14)12-5(11(20)21)1-2-8(16)17/h3,5-7,9-10,12,14-15,18-19H,1-2,4H2,(H,16,17)(H,20,21)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=QXCPNGJHGBVFLO-XIVIHSRLSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349479 SCANS=6452 55.018791 2543.183594 66.922371 2518.049316 67.229782 2408.724365 69.034119 2510.421143 71.049347 2605.929688 71.657173 2396.672119 81.033943 6068.140625 84.04496 43207.402344 85.029137 15474.933594 85.033211 2529.633057 89.105499 2908.71582 92.550323 9647.589844 92.555313 3054.077881 97.028801 28302.951172 98.060249 3770.76123 99.044289 11211.99707 101.023804 14132.947266 102.05526 33810.433594 109.028587 7718.892578 110.059624 6199.979492 114.05481 7767.198242 117.054893 15057.413086 120.292053 2711.42749 126.047623 2821.007568 126.055077 28755.414062 127.038986 34749.890625 128.070557 6679.578125 130.040421 4299.964355 130.04985 68409.1875 134.058807 3513.245117 136.07579 8069.396484 138.044113 4600.55127 138.05484 81350.273438 140.070251 3433.971924 142.049606 9467.012695 143.057449 8106.112305 144.065292 11758.258789 145.049515 5454.212891 148.060349 51388.859375 150.054855 5875.422363 152.070435 8394.126953 156.06517 41041.492188 160.060257 6019.258789 162.054749 4517.130859 162.075745 6972.831055 163.331116 2620.483643 164.016953 4774.633789 164.070175 24309.210938 166.049973 3547.251465 168.065323 21666.042969 172.060196 12050.264648 174.050415 52862.082031 174.075592 64502.691406 180.065338 18040.658203 181.043381 3780.241455 182.080795 9658.84375 184.060455 45894.199219 190.070602 27965.878906 192.065262 28840.482422 194.081528 3350.013672 196.060379 42732.359375 198.076401 4268.508301 200.09169 3061.533447 202.07074 72624.554688 208.060211 101340.140625 210.075806 42125.996094 214.070679 27501.095703 226.070618 382420.53125 228.062958 4106.21582 228.086105 68968.640625 228.109085 3581.855469 230.101593 4105.313965 238.070908 40975.539062 246.071304 4406.001465 246.096909 107988.609375 256.060028 2595.026123 256.081116 137101.5 256.103699 3233.483154 264.107178 3233.993896 274.091644 246982.3125 292.102112 497634.25 310.112854 33356.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349480 PEPMASS=310.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c13-3-6(9(18)10(19)7(15)4-14)12-5(11(20)21)1-2-8(16)17/h3,5-7,9-10,12,14-15,18-19H,1-2,4H2,(H,16,17)(H,20,21)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=QXCPNGJHGBVFLO-XIVIHSRLSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349480 SCANS=6453 66.678596 1933.886353 69.034203 2430.927734 73.012299 2462.602539 80.11441 1949.446533 81.034157 3935.475586 84.044983 29203.474609 85.029091 14627.359375 86.060371 2778.66748 92.551208 10804.59082 96.811218 2214.650391 97.028847 18698.455078 98.060158 3040.596191 98.949692 2694.422119 99.044312 10174.84668 101.023712 5368.683594 102.055267 20761.90625 109.02858 10519.642578 110.060432 3855.424316 114.054916 5000.955566 117.054657 7905.710938 122.059753 3929.307861 124.087196 2723.35083 126.055023 25018.931641 127.038948 31294.546875 130.049774 52549.03125 130.059418 3314.89624 136.075592 6322.709961 138.054794 48100.367188 140.070328 2851.209961 142.049881 10397.111328 143.057343 3311.048096 144.065704 17150.089844 144.878723 2183.000488 145.031708 6666.412598 145.049728 3903.80127 148.060287 34179.28125 150.054688 10036.666016 152.070465 8705.602539 154.050217 3674.081055 156.065445 26095.058594 160.060562 3428.698242 161.067932 4295.63916 162.055084 2557.698975 162.075821 6775.591797 164.016861 2918.100342 164.070114 23143.068359 168.065369 23219.21875 172.060333 9883.572266 174.076004 23870.570312 176.379745 2650.529297 180.06517 18491.417969 181.043884 4079.363281 182.080826 9767.576172 184.060257 31704.599609 190.070892 22920.673828 192.065018 21104.132812 196.060379 55807.46875 198.076599 3152.351074 202.070755 50009.886719 208.044113 1654.969971 208.060135 122507.632812 210.075897 34120.910156 214.070801 46856.929688 226.070602 160569.640625 226.093475 4229.807617 228.08609 50525.710938 238.070557 61843.9375 246.096664 88673.054688 256.080994 83848.609375 264.108429 14671.013672 274.067413 3135.442383 274.091644 152954.390625 292.102081 290420.3125 310.112915 52484.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016349481 PEPMASS=332.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c13-3-6(9(18)10(19)7(15)4-14)12-5(11(20)21)1-2-8(16)17/h3,5-7,9-10,12,14-15,18-19H,1-2,4H2,(H,16,17)(H,20,21)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=QXCPNGJHGBVFLO-XIVIHSRLSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349481 SCANS=6454 80.252724 2322.229492 92.55291 3465.030273 94.328812 2342.751953 94.632553 2202.172363 105.261063 2649.556152 109.02597 2654.213623 113.021446 11241.40918 118.611794 2711.584717 119.787086 2213.58252 125.020782 2467.756348 143.031464 38347.792969 150.052643 10077.952148 152.031509 4464.705078 153.033768 2374.576416 168.062927 25552.677734 168.637207 2475.525391 170.042358 11096.791992 180.062714 43429.367188 185.041534 5996.631836 186.053024 3213.459717 188.852173 2168.5354 192.062622 2017.974365 194.04216 70715.992188 198.073578 5481.585938 202.068405 6063.644043 204.063141 8571.220703 206.042114 5623.790527 209.130295 2760.484131 212.036362 3569.32959 212.052567 230793.796875 216.062469 5959.012695 218.042374 19003.154297 224.052505 5973.395996 234.073303 10357.362305 236.051544 12731.691406 242.063385 48966.417969 252.083878 27402.164062 270.094452 8725.545898 278.064117 6936.169922 286.083405 9009.425781 288.104614 9653.689453 296.073639 21308.191406 314.056213 2096.907959 314.084015 100638.148438 332.094788 563293.0 335.35968 2506.993164 END IONS BEGIN IONS TITLE=CCMSLIB00016349482 PEPMASS=332.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC(CCC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19NO9/c13-3-6(9(18)10(19)7(15)4-14)12-5(11(20)21)1-2-8(16)17/h3,5-7,9-10,12,14-15,18-19H,1-2,4H2,(H,16,17)(H,20,21)/t5?,6-,7+,9+,10+/m0/s1 INCHIAUX=QXCPNGJHGBVFLO-XIVIHSRLSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349482 SCANS=6455 74.344994 2184.108887 87.263107 2327.42627 92.552696 3086.86084 108.284081 1999.721802 109.53981 2157.081299 113.021523 2695.801758 143.031204 6122.668457 145.244385 2714.349365 150.052872 3100.998779 168.062897 6568.003906 170.041351 2456.290527 180.063309 10398.763672 194.042252 11419.326172 203.191406 2449.704834 204.063187 4280.703613 212.052475 37425.152344 216.063187 3372.824951 222.074783 2587.037598 230.852417 2416.568359 234.073624 7830.703125 242.062805 4199.353027 252.083817 9008.519531 270.095123 2538.733398 278.062683 7891.88623 279.341431 2483.510498 281.409454 2453.909668 296.073639 15603.133789 314.084106 32270.113281 329.973755 2208.45752 332.094604 187521.6875 334.395691 2327.99292 END IONS BEGIN IONS TITLE=CCMSLIB00016349483 PEPMASS=438.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H23N3O10S/c19-10(18-9(6-29)13(24)16-5-12(22)23)3-1-7(14(25)26)17-8(15(27)28)2-4-11(20)21/h7-9,17,29H,1-6H2,(H,16,24)(H,18,19)(H,20,21)(H,22,23)(H,25,26)(H,27,28) INCHIAUX=VFLFGDGHBONXFS-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:3241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349483 SCANS=6456 65.724808 2031.832642 66.511253 2604.530273 71.437332 2219.929932 76.022209 33611.667969 77.542122 2451.631104 80.539642 2519.226074 84.044937 4182.439453 86.244179 2815.620605 86.25853 2310.882324 91.704651 2429.683838 92.553467 4231.293457 97.625809 2403.551025 103.361214 2683.12915 116.017059 12736.5625 130.049957 26552.287109 142.031952 73841.195312 144.011261 12792.205078 144.436234 2817.374512 148.060272 10997.658203 159.564499 2385.700928 162.021698 58646.136719 168.053955 2133.869385 168.065369 110386.609375 168.079803 5850.585449 170.026657 40525.292969 179.048248 72651.179688 186.075241 3346.411865 196.060455 54553.328125 199.053848 10590.65625 214.070648 96993.6875 227.047836 10551.647461 231.155609 2834.189453 232.082748 2861.509521 242.065125 36466.898438 245.058502 70918.085938 260.075684 24450.595703 273.054047 8951.78418 280.609924 2667.554688 289.085297 3703.315186 291.064056 44418.710938 299.069214 5526.487793 317.079773 21890.042969 345.07431 18708.916016 358.054138 3147.145508 363.084778 31828.689453 392.110962 10523.268555 438.11792 35557.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016349484 PEPMASS=438.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H23N3O10S/c19-10(18-9(6-29)13(24)16-5-12(22)23)3-1-7(14(25)26)17-8(15(27)28)2-4-11(20)21/h7-9,17,29H,1-6H2,(H,16,24)(H,18,19)(H,20,21)(H,22,23)(H,25,26)(H,27,28) INCHIAUX=VFLFGDGHBONXFS-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349484 SCANS=6457 58.264439 2108.378418 69.142906 2061.949951 73.06321 2785.449951 75.915627 2077.582031 76.022163 34141.503906 80.315132 2917.655762 92.551407 3280.081543 102.11071 2453.864014 116.016609 11509.624023 125.041946 2898.318604 130.049911 15681.865234 133.165649 2928.661133 142.031906 40870.730469 144.011292 13843.976562 148.059998 6101.31543 150.054169 3635.098877 162.02179 45241.429688 168.053497 2256.688232 168.065277 79969.132812 170.026947 29716.173828 179.048279 62440.917969 188.036911 4917.797852 196.060364 40566.742188 199.053207 7663.901855 214.070679 75123.867188 242.065079 23399.080078 245.058884 34577.246094 260.075775 18532.353516 273.05426 4314.93457 282.951752 3171.438232 285.893494 2585.999268 291.064362 21758.388672 299.066956 3465.042969 311.494598 2614.006104 317.079926 8813.982422 345.074554 15546.999023 363.084076 21284.179688 392.112396 5961.49707 438.117432 27830.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016349485 PEPMASS=460.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H23N3O10S/c19-10(18-9(6-29)13(24)16-5-12(22)23)3-1-7(14(25)26)17-8(15(27)28)2-4-11(20)21/h7-9,17,29H,1-6H2,(H,16,24)(H,18,19)(H,20,21)(H,22,23)(H,25,26)(H,27,28) INCHIAUX=VFLFGDGHBONXFS-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:3194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349485 SCANS=6458 51.121979 3048.424805 66.411568 2202.409912 87.245689 2345.297363 92.553307 3780.56958 104.371918 2235.221924 117.159729 2759.93042 201.03006 11537.505859 236.051834 3996.608398 256.025543 3736.601318 264.046387 3860.450928 282.058167 11023.961914 285.050812 9091.59375 313.046661 9813.981445 315.786011 3153.583252 330.071289 14549.075195 385.068237 5866.664062 434.130676 2653.821045 442.089294 38133.0 460.098541 60925.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016349486 PEPMASS=460.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H23N3O10S/c19-10(18-9(6-29)13(24)16-5-12(22)23)3-1-7(14(25)26)17-8(15(27)28)2-4-11(20)21/h7-9,17,29H,1-6H2,(H,16,24)(H,18,19)(H,20,21)(H,22,23)(H,25,26)(H,27,28) INCHIAUX=VFLFGDGHBONXFS-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349486 SCANS=6459 51.121861 4786.375977 52.479801 2112.355713 53.554138 2228.87207 61.104111 2016.671143 62.83556 2209.300781 66.652046 2503.592041 69.359947 2113.243896 74.303932 2337.937744 92.55291 3389.475098 115.345543 2710.194824 121.721046 2547.901123 201.030334 17836.470703 214.490326 2494.124268 236.052826 8556.694336 256.02356 3953.136475 264.047638 8756.388672 267.040466 3009.991211 282.057434 11565.828125 285.051147 11803.041992 313.046204 11171.089844 330.071564 21495.412109 385.068207 4642.577148 442.08847 42674.441406 460.098602 90310.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016349487 PEPMASS=266.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c11-7(12)2-1-5(8(13)14)10-6(3-4-17)9(15)16/h5-6,10,17H,1-4H2,(H,11,12)(H,13,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=VCOTWZKHASPOJB-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349487 SCANS=6460 56.7869 1711.993896 58.99593 3126.850586 66.384247 1863.320801 68.881866 1691.14917 82.275833 1942.999512 83.70668 1698.502563 84.044983 25543.574219 85.028793 5836.74707 86.99057 13518.885742 92.552254 7788.327148 102.055298 20764.675781 114.037331 4942.17041 119.016243 19045.306641 126.054619 2274.465576 130.049866 29918.216797 136.042587 3651.067627 142.032043 87780.898438 142.048782 2826.198242 144.065384 9174.672852 148.060181 38249.140625 160.042648 6196.362793 162.076141 3047.31543 170.026947 11224.90332 173.128021 3812.047119 182.04454 10326.882812 188.019531 2344.175781 188.037399 119850.390625 199.073471 2305.568359 202.033508 5299.187012 202.052856 39088.558594 203.037354 8993.547852 206.029327 3930.618652 206.048035 49200.316406 214.071014 6217.636719 216.031738 2416.850098 220.042816 4458.881348 220.063583 53150.496094 248.059631 4251.217285 266.069397 66352.953125 266.259003 3189.702148 END IONS BEGIN IONS TITLE=CCMSLIB00016349488 PEPMASS=266.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c11-7(12)2-1-5(8(13)14)10-6(3-4-17)9(15)16/h5-6,10,17H,1-4H2,(H,11,12)(H,13,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=VCOTWZKHASPOJB-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349488 SCANS=6461 50.447269 25174.351562 55.839642 26359.197266 56.050369 59804.445312 57.741619 28690.263672 60.35516 32351.158203 60.517311 27188.650391 65.193542 31681.683594 67.575127 29549.652344 71.103737 31390.935547 73.011398 135470.234375 80.017189 30188.431641 84.045013 295485.96875 85.028931 316209.0 90.03772 251755.796875 92.552032 137318.640625 94.065407 55434.398438 102.055313 161188.0 103.039421 40556.121094 110.060349 264438.25 112.505989 30094.835938 118.03241 78880.085938 122.060173 146175.703125 128.053192 65823.148438 128.07077 40651.21875 130.049744 353279.78125 131.033844 92942.875 136.042542 235699.546875 140.070435 432832.1875 148.060318 205663.828125 156.047592 2556237.75 156.06543 186717.546875 157.031738 269165.875 168.065323 8750392.0 168.094727 49683.132812 174.058121 850787.125 184.042572 270020.28125 186.075974 775044.25 188.037033 63113.042969 202.052994 2339423.0 202.072418 84260.585938 214.050552 52703.203125 214.070541 712189.375 220.063538 7761498.0 230.047623 544762.8125 232.60614 36162.050781 236.955292 47206.96875 243.113541 38838.21875 248.058289 42598.832031 266.068848 4344095.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349489 PEPMASS=266.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c11-7(12)2-1-5(8(13)14)10-6(3-4-17)9(15)16/h5-6,10,17H,1-4H2,(H,11,12)(H,13,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=VCOTWZKHASPOJB-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349489 SCANS=6462 56.050171 49990.492188 59.7953 16065.015625 73.011337 55478.625 78.70787 14429.261719 84.044991 126281.328125 85.028862 184748.3125 87.816353 14053.183594 90.037804 113395.382812 92.548973 22141.162109 92.554008 40470.300781 93.701973 15185.066406 94.06546 49159.328125 102.05542 94881.976562 103.021507 26224.091797 110.060287 150252.015625 118.032333 28745.589844 122.060028 71780.101562 128.052948 43952.824219 129.037109 22941.705078 130.049896 144401.296875 131.033508 32730.578125 136.042725 147221.015625 140.070541 197670.5 142.032379 77670.984375 148.060669 97544.898438 156.047531 1460817.875 156.06636 65003.792969 157.031815 132570.78125 163.168091 16672.345703 168.065323 2617964.5 174.058182 414761.90625 184.04245 130438.101562 186.075806 379242.28125 188.037079 95749.875 202.033646 84929.796875 202.053101 641803.5625 214.070755 105993.179688 220.063538 4574656.5 230.048355 160929.171875 235.396332 17841.101562 248.058441 46929.773438 266.069122 1750448.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349490 PEPMASS=288.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c11-7(12)2-1-5(8(13)14)10-6(3-4-17)9(15)16/h5-6,10,17H,1-4H2,(H,11,12)(H,13,14)(H,15,16)/t5?,6-/m0/s1 INCHIAUX=VCOTWZKHASPOJB-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349490 SCANS=6463 55.375561 1655.2323 61.784241 1946.707153 68.953049 1717.100708 71.000763 1879.216797 83.277657 1700.610962 84.46801 1664.977783 89.364738 1729.280151 92.553047 5893.731445 92.567871 2393.230469 114.102943 1948.613281 170.042145 1973.485107 204.209045 1932.463867 252.031616 2824.909668 270.010864 4382.099609 270.040314 81099.460938 288.050873 83906.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016349491 PEPMASS=353.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S/c13-6(10(17)18)3-4-23-5-8(12(21)22)14-7(11(19)20)1-2-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7?,8+/m0/s1 INCHIAUX=FGYTYDUJOAOWLO-YPVSKDHRSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349491 SCANS=6464 53.45866 1763.361328 54.817108 1806.901733 71.380737 1927.662231 86.230278 2072.880371 88.022057 48722.207031 91.638657 2040.104004 92.553993 8627.181641 95.004982 2143.538574 99.204514 2232.038086 102.523941 2059.243896 130.049454 2628.536377 134.011795 3273.977539 134.026962 185144.1875 135.47168 2175.884277 136.041611 2548.566895 148.060837 10668.171875 156.064423 2432.115967 156.586533 2286.971436 160.04277 4898.706055 171.856201 2001.289551 172.06012 4100.614258 174.076248 9010.540039 182.044006 5065.749512 200.054703 3582.677246 232.02713 6871.556152 234.040741 2608.886719 252.051483 3038.506348 284.843597 2444.628906 326.987427 2606.738525 335.088776 13119.442383 353.100983 22628.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016349492 PEPMASS=353.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S/c13-6(10(17)18)5-23-4-3-8(12(21)22)14-7(11(19)20)1-2-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7?,8+/m1/s1 INCHIAUX=HBHPNVGZQQAVKC-QUFPSDLASA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349492 SCANS=6465 53.45866 1763.361328 54.817108 1806.901733 71.380737 1927.662231 86.230278 2072.880371 88.022057 48722.207031 91.638657 2040.104004 92.553993 8627.181641 95.004982 2143.538574 99.204514 2232.038086 102.523941 2059.243896 130.049454 2628.536377 134.011795 3273.977539 134.026962 185144.1875 135.47168 2175.884277 136.041611 2548.566895 148.060837 10668.171875 156.064423 2432.115967 156.586533 2286.971436 160.04277 4898.706055 171.856201 2001.289551 172.06012 4100.614258 174.076248 9010.540039 182.044006 5065.749512 200.054703 3582.677246 232.02713 6871.556152 234.040741 2608.886719 252.051483 3038.506348 284.843597 2444.628906 326.987427 2606.738525 335.088776 13119.442383 353.100983 22628.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016349493 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-14(5-4-8-6-12-7-13-8)9(11(17)18)2-3-10(15)16/h6-7,9H,2-5H2,1H3,(H,12,13)(H,15,16)(H,17,18) INCHIAUX=FQLACXQRVXAEHK-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349493 SCANS=6466 50.481548 5606.07959 51.860531 6832.288574 59.52906 11507.483398 68.050148 9974.287109 71.86586 7600.38916 92.551163 28860.640625 97.076477 35160.183594 108.464622 7505.647949 109.076271 1247784.25 114.05442 6946.31543 126.102478 18334.419922 142.050125 8800.181641 164.117783 28839.861328 176.117142 9904.560547 192.112839 1213591.375 210.123123 82091.585938 214.055649 36672.226562 214.990021 40600.242188 215.059311 80398.742188 215.143585 11530.832031 238.068329 31267.601562 238.078156 29766.564453 238.118164 5442750.0 238.167816 40283.640625 256.128082 45426.523438 268.824677 8108.597656 279.763336 7879.974609 END IONS BEGIN IONS TITLE=CCMSLIB00016349494 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-14(5-4-8-6-12-7-13-8)9(11(17)18)2-3-10(15)16/h6-7,9H,2-5H2,1H3,(H,12,13)(H,15,16)(H,17,18) INCHIAUX=FQLACXQRVXAEHK-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349494 SCANS=6467 54.351311 1378.806885 57.675468 1314.362671 70.06559 2917.555908 75.026779 3517.764404 84.070534 1809.363525 84.400261 1796.681396 112.075951 2300.773682 120.081146 2534.648193 127.04982 3900.836426 137.07077 2598.426758 153.1017 2402.069092 155.044907 21973.787109 155.256821 1868.956055 158.62558 2170.744385 168.113098 2852.250488 196.107895 34618.140625 197.091782 63490.910156 212.22316 1842.460083 214.118561 18232.833984 238.118164 51324.238281 256.128815 20684.478516 256.300262 4774.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016349495 PEPMASS=300.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H17N3O6/c1-15-6-13-5-7(15)4-9(12(20)21)14-8(11(18)19)2-3-10(16)17/h5-6,8-9,14H,2-4H2,1H3,(H,16,17)(H,18,19)(H,20,21)/t8?,9-/m0/s1 INCHIAUX=JNGZTUFAMYGFHT-GKAPJAKFSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349495 SCANS=6468 55.423538 21996.248047 55.61269 21850.259766 61.71492 22992.957031 68.050011 29538.039062 74.840584 22912.902344 74.891731 23252.515625 75.028793 31381.041016 81.352257 27315.755859 84.044769 30729.865234 92.554039 38023.066406 95.060959 114789.679688 96.068649 2253151.25 96.073433 45944.339844 97.076424 1464918.0 109.068748 34032.285156 109.076302 1188555.75 109.082153 24196.414062 110.064827 36201.296875 110.071632 375248.40625 111.055031 29776.332031 114.055321 142747.765625 124.086983 4621393.0 125.070923 435325.09375 125.09481 1659985.5 125.102226 21615.787109 126.102623 502648.0 128.410034 26067.820312 141.065659 31006.976562 142.049759 80738.351562 153.065643 887757.8125 155.081345 115547.085938 158.044632 142632.453125 160.060074 74585.078125 169.084259 271055.25 170.092194 345654.71875 180.063431 28712.787109 181.096848 31568.464844 186.03949 64007.390625 192.1129 103890.953125 204.05011 58873.980469 210.072678 25646.482422 210.123428 432510.53125 238.118195 498310.75 239.104156 39417.261719 254.112152 57737.191406 256.128601 460169.5625 282.107849 367198.1875 300.1185 12280143.0 300.188934 94265.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016349496 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-14-5-4-9-6(8(12)13)2-3-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=NHDGDKUSNKCDAB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349496 SCANS=6469 56.05027 6638.879395 56.645771 4158.462402 58.94698 4117.994141 61.011459 95609.945312 62.11916 4053.578125 64.420212 4077.430908 75.026787 11596.333008 83.306557 4268.48877 84.039818 12415.893555 84.04496 326972.65625 85.029137 6476.096191 91.054497 5253.100586 92.550102 9429.883789 97.076401 23040.923828 102.055313 149648.0625 109.076118 16329.056641 111.201073 4700.526855 116.07074 250146.890625 116.079079 10601.500977 121.935852 6221.493164 126.128029 4427.137207 130.049789 198718.796875 130.05957 9159.664062 130.675537 5335.473145 144.04689 18792.513672 144.065399 734598.4375 145.031662 9861.270508 145.049362 83371.476562 151.732925 5286.609863 156.065475 13858.290039 159.04744 10468.505859 162.058075 82894.671875 162.075775 441564.65625 162.090012 10282.260742 170.080658 30674.259766 172.959595 4922.663086 176.039795 5169.468262 176.073547 83945.421875 181.094009 7148.768066 190.05304 11143.515625 204.067581 41789.890625 222.079056 420837.03125 222.166763 12060.102539 222.19603 59850.632812 239.808624 5205.827148 END IONS BEGIN IONS TITLE=CCMSLIB00016349497 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-14-5-4-9-6(8(12)13)2-3-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=NHDGDKUSNKCDAB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349497 SCANS=6470 56.05032 1559.823608 56.09026 1558.185059 60.054909 1795.626221 68.668167 1580.466553 71.799767 2046.927124 72.565338 1741.040649 72.995369 1585.368652 75.026993 10159.092773 84.04464 3655.09082 85.028793 3298.207764 92.550751 2842.070557 102.055443 2879.028076 104.016533 2536.345703 107.0494 14227.550781 114.055206 4587.762695 114.093887 1937.199829 116.070679 3000.950195 116.087959 4732.18457 121.064651 2916.2146 124.07579 6475.61084 130.049744 7161.164551 130.068161 2933.965332 132.080582 14661.013672 142.049698 7411.791016 144.080215 4187.496582 148.060226 4339.735352 158.044022 3417.503906 158.06279 3802.144775 162.076111 2654.854004 164.10675 4154.841309 168.065369 2766.658936 170.080963 29163.998047 176.073914 51584.929688 176.106857 5993.020996 194.117584 3547.366211 194.537491 1755.300171 222.061096 3041.723389 222.079254 62176.414062 222.112106 30540.646484 222.130005 5103.241699 222.147598 3310.640625 238.124969 2621.59668 END IONS BEGIN IONS TITLE=CCMSLIB00016349498 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-14-5-4-9-6(8(12)13)2-3-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=NHDGDKUSNKCDAB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349498 SCANS=6471 61.670261 5224.717285 68.241417 6502.806152 71.982788 572544.4375 75.026993 921784.5 85.018623 8523.206055 86.015419 657975.8125 86.019447 12414.044922 90.977173 1383611.875 91.980499 7887.247559 92.551598 21892.433594 114.091461 9573.439453 142.891556 6608.239258 154.001144 7115.066895 158.963806 102755.828125 204.123291 34773.570312 207.956711 66035.09375 222.079178 45893.5625 222.119888 26728.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349499 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-14-5-4-9-6(8(12)13)2-3-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=NHDGDKUSNKCDAB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349499 SCANS=6472 61.011391 14822.69043 62.01466 4765.289062 63.007191 7667.004395 73.011307 15302.800781 75.026978 696220.9375 77.851891 3372.297607 78.037857 194524.03125 78.042419 8935.313477 79.037086 14488.493164 79.041107 63461.1875 80.033638 33741.023438 92.549408 5589.638672 92.554314 7322.173828 96.414078 3645.693115 97.076332 5466.706543 101.042267 45219.992188 107.049652 7217.668457 114.055344 11808.673828 123.117737 3883.533203 124.242607 4541.866699 128.0345 14012.589844 130.050003 3648.093018 131.425323 3681.961182 143.079956 4063.287842 144.06575 4500.601562 144.07666 5652.964844 145.078629 4792.996582 150.100479 8718.692383 160.060806 14365.116211 161.101944 5052.54248 161.116623 6837.319824 162.101486 6838.377441 164.107971 4349.76416 176.054611 10729.704102 176.070663 3608.118408 179.126999 7671.26416 186.10321 4207.467773 188.127792 10632.251953 199.373306 4196.13623 222.060699 7249.818359 222.079575 43934.960938 222.124634 18049.630859 222.195877 10182.057617 END IONS BEGIN IONS TITLE=CCMSLIB00016349500 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-8(14)12-6-2-3-7-13-9(11(17)18)4-5-10(15)16/h9,13H,2-7H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=YBORVNVBLVMXKL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349500 SCANS=6473 55.551048 1621.568359 58.327438 1625.735352 60.045181 2739.49585 63.84827 1655.788696 65.543922 1742.176392 67.344383 1674.996338 72.045036 6558.45752 72.078506 1796.55188 72.08152 19844.560547 76.075989 2661.133301 92.552238 3458.277832 101.076103 4676.847168 112.075592 2216.186035 114.091568 224067.328125 114.09761 4349.266113 120.830643 2134.446045 121.017303 2076.63916 131.117844 564344.1875 131.586288 2499.61499 132.080566 2654.726074 137.07103 3141.935547 138.091354 3499.571533 142.049728 3877.47876 155.117905 5314.235352 165.06604 5674.034668 172.879745 2090.033936 181.423431 1870.00415 184.096542 24943.992188 197.128281 8249.630859 201.08725 2425.455811 201.122879 16293.693359 215.138779 31547.734375 243.134277 12514.111328 261.144745 39803.289062 261.174042 4524.814941 261.217651 2659.793701 279.90152 2024.887695 END IONS BEGIN IONS TITLE=CCMSLIB00016349501 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-8(14)12-6-2-3-7-13-9(11(17)18)4-5-10(15)16/h9,13H,2-7H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=YBORVNVBLVMXKL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349501 SCANS=6474 50.75211 3315.411621 61.103161 4442.608398 67.507248 5251.755859 72.045151 28398.013672 72.081467 28646.949219 84.044777 7140.825195 85.028847 4184.425293 86.060364 6290.141113 92.549507 9869.711914 92.554398 6391.492188 114.055107 20047.386719 114.091522 507770.53125 114.097969 5695.153809 114.100281 5154.864258 130.049744 21746.826172 131.11763 6682.100586 137.107361 25051.695312 138.091141 115028.554688 138.471283 5235.174316 142.049622 66653.585938 148.059479 5429.303223 155.117554 115694.015625 155.129944 7295.617676 156.101624 62257.808594 162.625977 5018.933594 169.133316 32400.994141 179.118149 7160.328613 183.112656 49088.074219 184.096588 572886.5625 197.113037 2923.858154 197.128113 163866.890625 200.868622 4695.673828 201.123093 328580.6875 202.106812 26890.324219 203.759079 5008.765137 214.990158 4923.340332 215.138748 667744.125 225.123856 10143.231445 243.108063 8524.645508 243.133484 248913.9375 243.159317 6748.991211 261.085083 8334.223633 261.144104 850068.25 273.291748 5840.685547 END IONS BEGIN IONS TITLE=CCMSLIB00016349502 PEPMASS=283.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-8(14)12-6-2-3-7-13-9(11(17)18)4-5-10(15)16/h9,13H,2-7H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=YBORVNVBLVMXKL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349502 SCANS=6475 62.982521 104954.554688 66.277946 7363.169922 92.550301 19036.158203 127.352989 5539.358398 147.002655 21566.796875 148.034302 48248.941406 152.989471 12859.839844 153.099579 162184.4375 171.000153 7998.205566 174.049652 12916.472656 174.997589 79967.757812 196.979813 16285.227539 214.989883 1579656.125 219.110001 6843.884277 220.99469 5637.005859 221.126266 8390.260742 233.000153 27901.072266 237.120544 103644.695312 265.056244 19162.652344 265.070312 10177.979492 265.115387 2736242.25 265.173615 19387.248047 282.977448 67262.492188 283.126953 153183.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016349503 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCCO)C(=O)O INCHI=InChI=1S/C8H15NO5/c10-5-1-4-9-6(8(13)14)2-3-7(11)12/h6,9-10H,1-5H2,(H,11,12)(H,13,14) INCHIAUX=HOBOGZQONXNZHH-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349503 SCANS=6476 53.695171 4105.825684 53.720928 4682.430664 56.126831 5491.475586 58.0658 12125.524414 61.011452 35055.035156 61.202202 4855.481934 61.827271 5043.036621 72.044899 10193.961914 76.07634 25078.121094 82.029137 13658.583984 84.044899 70896.703125 85.028763 21764.667969 86.060493 9427.683594 92.550697 12456.727539 96.0812 11251.366211 98.054482 9331.331055 98.060387 139319.078125 100.039642 168035.171875 110.803574 6028.476562 114.055107 90699.78125 114.091454 11248.736328 116.070808 172617.984375 120.977272 5611.386719 120.985474 5723.279297 124.075661 50969.695312 128.03421 594712.75 128.041931 8880.769531 129.017899 6750.773438 131.033722 14063.584961 142.032593 44577.847656 142.049713 157186.234375 142.086136 117549.195312 146.044647 482128.40625 160.042709 173287.046875 160.056961 10297.473633 160.060272 8188.234375 160.096619 1129654.25 160.717148 5804.445801 167.115097 14947.791992 169.261169 6109.34375 170.080902 711363.1875 176.679855 5748.19043 188.037598 50978.878906 188.091568 91407.796875 189.021011 15303.375977 206.024063 19910.753906 206.048065 447670.5 206.069794 10103.740234 206.102066 1305969.375 206.155365 10749.973633 END IONS BEGIN IONS TITLE=CCMSLIB00016349504 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCCO)C(=O)O INCHI=InChI=1S/C8H15NO5/c10-5-1-4-9-6(8(13)14)2-3-7(11)12/h6,9-10H,1-5H2,(H,11,12)(H,13,14) INCHIAUX=HOBOGZQONXNZHH-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349504 SCANS=6477 50.01263 1763.855713 51.398769 1564.552124 53.997669 1352.67395 56.050419 1629.577026 61.011452 14870.410156 63.521999 1541.866821 71.089279 1555.576904 72.045036 3511.006836 74.013634 2143.330566 74.021156 1761.707397 82.029167 7451.661133 84.044693 5156.694336 92.550507 2813.768311 98.060349 8915.532227 100.039673 82065.609375 100.046318 3457.723633 114.055023 7861.409668 116.070641 11486.887695 118.668343 1877.863281 124.07518 2266.582764 128.034195 250198.34375 142.032272 15857.745117 142.04982 12827.368164 142.086014 7497.33252 143.016266 5278.203613 146.044617 210137.515625 160.028976 3561.22168 160.04248 110327.453125 160.056625 3766.53418 160.096649 79407.5625 160.110245 4418.266113 165.15564 2108.819824 167.115662 2188.638916 170.080902 49747.0625 170.099289 6663.382812 171.084229 21578.101562 178.089355 4101.695801 178.123383 2333.606445 188.037186 30956.460938 188.074539 3176.107666 188.0914 6539.476074 188.109085 3325.443848 189.021484 5571.371582 206.047913 198641.46875 206.08168 3784.491455 206.102112 81517.132812 206.120468 11587.001953 206.157425 5451.130859 206.189255 4366.562988 END IONS BEGIN IONS TITLE=CCMSLIB00016349505 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCCO)C(=O)O INCHI=InChI=1S/C8H15NO5/c10-5-1-4-9-6(8(13)14)2-3-7(11)12/h6,9-10H,1-5H2,(H,11,12)(H,13,14) INCHIAUX=HOBOGZQONXNZHH-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349505 SCANS=6478 58.065979 1443.704224 72.044868 4092.489502 72.081596 11427.951172 76.076103 5477.69873 81.03389 5026.98877 81.957558 1705.000244 83.873169 1651.703735 84.044968 9403.831055 85.028976 2457.55542 86.077843 17620.279297 90.037727 3818.090576 92.552841 11291.395508 96.081512 2993.99292 98.060341 21801.035156 99.008003 5005.518555 100.039917 2232.844727 108.081032 12749.598633 109.076149 5725.740723 109.912727 1694.69873 114.055237 15513.899414 114.091553 114235.890625 114.097687 1422.094604 116.070839 23142.541016 118.065033 2393.348389 122.252876 1822.017334 124.075706 6834.23877 125.569931 1774.745605 128.034119 5815.339355 131.033859 3654.893799 131.107773 3609.563477 131.117844 190215.65625 132.080719 3046.603271 142.049789 27409.628906 142.065338 3810.869385 142.086197 14570.512695 146.044327 4916.064453 146.060455 1973.690918 154.132874 1798.01062 160.042236 2310.929688 160.061844 2664.98291 160.076187 53633.199219 160.096558 181132.84375 164.070557 9419.0 170.060303 9743.512695 170.080902 107067.664062 170.095688 2903.822021 178.087372 4300.90625 188.072342 14491.602539 188.089722 13471.165039 206.048172 5451.578125 206.084579 10559.759766 206.102097 221731.953125 206.119827 6819.770996 206.12326 8264.426758 206.131485 4989.665527 END IONS BEGIN IONS TITLE=CCMSLIB00016349506 PEPMASS=228.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCCO)C(=O)O INCHI=InChI=1S/C8H15NO5/c10-5-1-4-9-6(8(13)14)2-3-7(11)12/h6,9-10H,1-5H2,(H,11,12)(H,13,14) INCHIAUX=HOBOGZQONXNZHH-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349506 SCANS=6479 50.044899 3580.743408 57.30938 3611.896729 60.896858 3875.077637 71.982872 9906.176758 78.036072 3790.762207 78.429062 3475.503174 80.678703 3730.694824 88.978523 6321.794434 90.97715 180107.84375 91.980469 84059.148438 92.548798 19853.814453 92.555428 16331.667969 126.273514 4115.663086 138.210068 4650.844727 153.015427 6050.356445 158.964279 14754.438477 159.967499 24070.667969 182.078278 8600.625 184.040588 4131.797363 201.041428 16279.267578 210.073395 619900.6875 228.083817 341592.6875 228.138718 11850.314453 END IONS BEGIN IONS TITLE=CCMSLIB00016349507 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c10-5-1-2-6-11-7(9(14)15)3-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15) INCHIAUX=HQHCPQNJWUYZEB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349507 SCANS=6480 55.093781 4644.799805 55.096352 4568.088867 69.28714 4726.045898 72.073212 6689.519531 72.08149 921790.5625 84.045013 13182.135742 87.682892 5854.481934 90.111237 5906.382812 90.380562 4709.993164 92.550087 9974.641602 92.555161 7743.495117 110.096687 8682.617188 114.055344 40684.828125 130.050095 21357.019531 130.44429 5346.763672 131.034378 8465.636719 142.049759 116842.320312 142.060516 8110.023438 145.102051 5344.084961 156.10173 273526.59375 170.08168 31394.984375 184.096619 503786.25 187.10907 5263.03125 187.575668 5798.203125 201.123138 369381.25 202.088928 10045.270508 202.107132 661130.25 219.084976 5780.405762 219.133423 141568.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016349508 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c10-5-1-2-6-11-7(9(14)15)3-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15) INCHIAUX=HQHCPQNJWUYZEB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349508 SCANS=6481 53.575439 10477.101562 54.735432 9751.876953 55.229778 10811.148438 57.04554 21220.162109 57.070808 40226.578125 59.061161 43343.15625 62.080139 9428.301758 70.065559 12557.040039 71.744499 9367.211914 72.08149 76987.703125 72.968826 11310.643555 81.336533 10097.004883 84.044907 10467.725586 86.060692 10364.579102 87.092194 123720.679688 88.100014 92756.257812 89.107773 66820.828125 92.552269 55882.957031 99.055717 1710648.25 100.039528 57549.0625 113.10743 44664.683594 115.039177 51127.828125 117.05732 12208.699219 117.066063 951976.4375 128.034546 35708.554688 145.060654 1639435.625 151.814377 10107.02832 155.117615 296001.25 163.071152 1130097.5 173.128357 1378341.625 201.123566 41337.867188 219.133682 2969841.5 219.177261 15289.150391 END IONS BEGIN IONS TITLE=CCMSLIB00016349509 PEPMASS=292.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO6S/c1-2-5-19-6-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h2,7-8,12H,1,3-6H2,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=LFMJQAYFPKVPCO-MQWKRIRWSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349509 SCANS=6482 51.284061 2045.455078 58.529049 1936.167725 73.01136 344427.21875 74.011238 2496.361816 91.998398 2715.799316 92.552353 5471.103516 99.026733 24003.40625 105.20919 2493.082031 112.021393 4105.376465 140.016327 17834.716797 145.031662 1010748.875 147.591934 2629.141602 148.059784 3906.82666 158.026993 12915.522461 168.066376 4684.819336 169.088837 2273.656494 186.022354 8906.293945 196.354721 2799.558105 200.055359 8359.260742 204.032455 22228.416016 228.068726 7039.352539 232.027451 7066.754883 246.078186 25382.199219 250.03772 3761.099365 292.083771 53157.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016349510 PEPMASS=314.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO6S/c1-2-5-19-6-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h2,7-8,12H,1,3-6H2,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=LFMJQAYFPKVPCO-MQWKRIRWSA-N PUBMED=2-oxoglutaricacid_Amine_batch5_P5_F7.mzML:scan:2221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349510 SCANS=6483 52.628571 1831.590942 57.520321 2075.428711 58.725262 1797.944336 61.797699 1896.354004 62.215191 1988.891479 62.9156 1721.630371 70.290604 2097.032471 96.068657 66131.710938 97.076477 46371.253906 109.076271 40319.980469 110.071533 16587.279297 114.055267 4375.643555 124.086983 179742.5 125.070793 15391.056641 125.094597 32703.658203 126.10276 14940.995117 139.0186 2714.032715 141.066055 2252.269287 142.050049 3874.986328 153.065659 36671.742188 158.044388 6031.481934 167.013657 42781.753906 169.08429 8036.220215 170.041824 5352.127441 170.092255 9923.27832 186.03952 5746.299805 189.75119 2120.482666 192.112579 3065.155762 200.077133 2257.015869 207.062714 2223.928955 222.036713 4747.486816 224.139297 11848.143555 238.117752 4530.617676 252.133606 7232.388184 268.127045 4327.47998 270.144135 10955.085938 282.107208 2961.92627 296.055664 22531.505859 297.278442 2678.172852 314.067902 47571.949219 314.134155 253478.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016349511 PEPMASS=282.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO8/c1-10(2,9(18)19)11-3-4(12)5(13)6(14)7(15)8(16)17/h4-7,11-15H,3H2,1-2H3,(H,16,17)(H,18,19)/t4-,5+,6+,7-/m0/s1 INCHIAUX=KPURXMHXSNNLCF-WNJXEPBRSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349511 SCANS=6484 50.32655 6839.570312 55.285339 7806.737305 55.870411 7582.803223 58.065281 37355.535156 58.067829 11397.47168 61.028671 10464.222656 70.065117 30542.355469 70.068657 8259.397461 71.01297 12254.823242 84.080566 36787.484375 84.085121 9925.347656 85.028748 10827.201172 88.075577 28005.615234 90.648216 8764.273438 92.550522 38297.273438 97.028137 28342.816406 100.075256 10859.399414 103.420982 9106.833008 104.070953 67196.953125 106.068588 17636.074219 115.038391 29399.59375 116.070641 110361.164062 125.023468 142914.453125 130.067749 32382.673828 130.085861 20645.025391 132.064774 34096.300781 133.049545 61975.1875 144.101349 14921.730469 144.98584 11556.535156 158.123093 10053.180664 160.096542 119969.046875 171.070358 46214.085938 171.087128 23475.201172 172.097015 52527.484375 172.108521 9951.404297 178.070618 70662.710938 188.091644 17639.634766 190.107559 59160.691406 200.090851 40533.511719 206.101837 26614.945312 218.10199 921226.5625 218.118027 14659.616211 223.019119 21695.371094 236.062973 26009.976562 236.112457 3270554.75 241.029312 15404.926758 246.079163 15117.023438 264.107788 372913.28125 282.054535 24851.296875 282.118317 4023120.25 282.171356 57241.957031 282.182678 33822.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016349512 PEPMASS=308.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C12H21NO8/c14-6(7(15)8(16)9(17)10(18)19)5-13-12(11(20)21)3-1-2-4-12/h6-9,13-17H,1-5H2,(H,18,19)(H,20,21)/t6-,7+,8+,9-/m0/s1 INCHIAUX=RKLKZLHUFHKOIT-KDXUFGMBSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349512 SCANS=6485 58.656078 2174.167725 58.995869 9726.800781 68.930092 2428.592041 75.916267 2215.048828 76.022186 230916.671875 76.025993 4076.76123 76.039917 6283.511719 77.093948 2358.539551 84.04496 68173.507812 84.081238 26843.398438 86.990143 3213.606201 87.835747 2275.110596 92.551643 15099.735352 93.553879 2604.147217 96.080994 16214.680664 97.028709 3765.961426 97.076363 2428.552734 98.096359 4742.622559 102.055206 2767.70752 110.096771 4394.688965 114.09137 8673.65332 116.016632 74622.757812 125.023178 24830.710938 126.09127 4697.74707 130.049774 110558.914062 130.086334 9420.053711 132.065582 9313.193359 133.049301 6921.022461 141.047928 3984.650635 142.031967 52493.128906 142.085999 12870.493164 144.0112 101648.0 145.060715 3111.528809 146.0271 4128.385742 156.101746 4083.345459 162.021637 451285.5625 166.914581 2450.054932 170.026688 38141.109375 170.116928 3946.299561 178.070938 18917.326172 179.048187 499525.71875 186.112061 28284.662109 187.053345 23535.78125 191.231567 2643.78833 198.111908 6815.230469 199.053757 4802.940918 199.071625 3056.21875 205.064163 4472.205566 214.106186 2766.894287 215.047882 29809.257812 216.031281 7708.157715 216.121719 14825.358398 226.105911 3516.759277 227.048203 8274.106445 231.043213 8981.173828 232.116364 3876.002441 233.058685 170421.375 233.076553 3768.114258 244.092255 5863.730469 244.117447 171928.0 244.143585 2641.047363 245.058502 37016.246094 262.128021 973839.5 262.184143 4778.385742 273.053833 5864.225586 290.080383 9927.339844 290.122772 41097.144531 291.063629 28914.140625 308.038971 4230.072266 308.091919 87603.164062 308.133087 905531.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349513 PEPMASS=256.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCS INCHI=InChI=1S/C8H17NO6S/c10-4(3-9-1-2-16)5(11)6(12)7(13)8(14)15/h4-7,9-13,16H,1-3H2,(H,14,15)/t4-,5+,6+,7-/m0/s1 INCHIAUX=CXYTXFHDJYDVKP-WNJXEPBRSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349513 SCANS=6486 52.92189 8989.253906 60.04504 16854.390625 61.011459 173851.96875 64.020447 17674.175781 71.013237 15951.201172 71.47213 11034.388672 72.877647 11874.65918 73.028923 23298.40625 75.242416 11239.40625 84.044724 20710.193359 85.028938 13409.131836 86.060883 14513.123047 90.037727 75477.78125 92.553551 41662.210938 96.044548 32363.960938 96.068413 12344.783203 97.028687 48249.183594 98.060364 34327.722656 109.076393 17106.878906 114.055153 145534.96875 115.039253 94010.1875 124.039047 19126.148438 124.086807 25354.21875 125.023338 245730.765625 132.050537 15109.686523 132.05513 19497.425781 132.065445 837516.5 132.072983 16204.045898 132.075623 21819.496094 133.040543 18168.34375 133.049545 234650.421875 142.049408 24214.146484 143.033829 17563.804688 145.035873 11302.955078 145.055161 23637.226562 150.075623 61923.53125 160.060257 90796.328125 161.044479 16564.039062 165.747971 13288.342773 178.070709 1859229.25 180.068451 57601.628906 192.068192 32700.095703 196.062927 18340.664062 196.081421 518950.65625 210.079544 34808.371094 238.074051 490863.53125 238.116196 29066.824219 256.084473 5105099.0 256.12854 209581.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349514 PEPMASS=300.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H17NO8S/c11-4(1-10-3(2-19)8(15)16)5(12)6(13)7(14)9(17)18/h3-7,10-14,19H,1-2H2,(H,15,16)(H,17,18)/t3?,4-,5+,6+,7-/m0/s1 INCHIAUX=QLIYSUQOQMEMPC-KLGUZTDASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349514 SCANS=6487 54.183971 17873.138672 54.622089 17650.751953 57.033859 19021.408203 58.99564 42376.914062 63.520531 16425.335938 76.022141 25913.751953 81.033829 23948.806641 85.028793 29001.892578 86.990318 71429.617188 88.022133 340306.3125 90.037529 96397.078125 92.551849 106619.726562 96.068283 34416.484375 97.028732 39010.527344 99.044693 24787.056641 105.000832 108051.726562 109.076607 28033.814453 114.055077 76633.890625 115.039017 99369.523438 122.027061 114513.90625 124.086723 51732.230469 125.023376 541068.5 132.06543 401624.375 133.04953 165692.171875 134.026794 282024.125 146.02626 53418.378906 148.393219 21616.470703 149.391434 23156.097656 150.075394 24245.28125 154.897766 25245.517578 160.060013 36686.078125 172.042999 44346.789062 178.056732 21545.455078 178.070709 598847.875 188.770035 26244.65625 190.053207 330507.25 190.069824 29567.025391 192.658966 24403.119141 196.081177 105692.65625 200.037125 25763.787109 208.063034 48301.597656 218.048752 55492.375 236.032761 28438.857422 236.058258 1713954.75 254.029907 34103.761719 254.068848 1734020.375 282.063812 908886.875 300.074219 3476016.25 300.114105 119372.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016349515 PEPMASS=322.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H17NO8S/c11-4(1-10-3(2-19)8(15)16)5(12)6(13)7(14)9(17)18/h3-7,10-14,19H,1-2H2,(H,15,16)(H,17,18)/t3?,4-,5+,6+,7-/m0/s1 INCHIAUX=QLIYSUQOQMEMPC-KLGUZTDASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349515 SCANS=6488 66.390518 2010.302979 73.01149 3117.493164 88.021843 2568.232178 92.550293 6687.614258 95.002617 2183.063721 109.596207 2318.410889 116.033913 2052.113281 125.023102 2738.944824 134.026764 7808.258789 155.055603 2076.227539 160.042847 4717.165039 193.747467 2187.80249 200.051926 7521.707031 201.035263 2869.88208 218.06308 62579.675781 228.029633 3517.244141 244.078644 2934.688721 255.640045 2316.615967 262.127869 8847.708008 276.070007 7418.445312 286.054291 2483.861084 304.044678 16624.757812 304.071686 3582.363525 322.055481 462353.75 322.148041 8413.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016349516 PEPMASS=419.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O10S2/c13-4(10(19)20)2-25-26-3-5(11(21)22)14-1-6(15)7(16)8(17)9(18)12(23)24/h4-9,14-18H,1-3,13H2,(H,19,20)(H,21,22)(H,23,24)/t4-,5?,6-,7+,8+,9-/m0/s1 INCHIAUX=VVCJNRRMQCKWOQ-VXSGZKOOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349516 SCANS=6489 53.208038 2022.778198 58.859589 1985.025146 77.750671 2510.60791 79.314346 2315.630371 92.553886 4789.651855 103.540657 2422.906738 120.011307 6376.631348 125.023529 3992.231689 128.772354 2227.578613 132.011368 9081.104492 151.983276 5512.347656 178.069946 3362.466797 196.08226 5420.029297 224.26062 2860.376953 234.041916 14356.949219 252.052963 6492.214844 266.08609 6410.45459 280.04776 28271.707031 298.058441 57123.175781 332.048004 4991.814453 336.925476 2634.434326 401.064545 2920.548584 419.077454 34792.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016349517 PEPMASS=419.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O10S2/c13-4(10(19)20)2-25-26-3-5(11(21)22)14-1-6(15)7(16)8(17)9(18)12(23)24/h4-9,14-18H,1-3,13H2,(H,19,20)(H,21,22)(H,23,24)/t4?,5-,6-,7+,8+,9-/m0/s1 INCHIAUX=VVCJNRRMQCKWOQ-ASZUKVOSSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349517 SCANS=6490 53.208038 2022.778198 58.859589 1985.025146 77.750671 2510.60791 79.314346 2315.630371 92.553886 4789.651855 103.540657 2422.906738 120.011307 6376.631348 125.023529 3992.231689 128.772354 2227.578613 132.011368 9081.104492 151.983276 5512.347656 178.069946 3362.466797 196.08226 5420.029297 224.26062 2860.376953 234.041916 14356.949219 252.052963 6492.214844 266.08609 6410.45459 280.04776 28271.707031 298.058441 57123.175781 332.048004 4991.814453 336.925476 2634.434326 401.064545 2920.548584 419.077454 34792.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016349518 PEPMASS=253.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H20N2O6/c10-2-1-3-11-4-5(12)6(13)7(14)8(15)9(16)17/h5-8,11-15H,1-4,10H2,(H,16,17)/t5-,6+,7+,8-/m0/s1 INCHIAUX=MZOHTATYSMOJHF-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349518 SCANS=6491 57.076199 2322.376953 58.06596 35957.070312 63.2841 2989.607422 69.609154 2418.742188 70.065666 5203.5 73.076462 11583.577148 75.70031 2364.295654 77.170326 2456.529053 78.01767 8470.176758 82.971916 3324.107422 84.044983 55625.269531 84.333366 2437.152588 87.092293 14910.638672 91.054337 3520.59082 92.057983 3330.6604 92.550171 7814.711426 92.555397 2946.120605 99.043999 3508.380615 100.924057 2783.280273 102.054893 3827.858643 106.996368 10090.359375 116.070847 17918.439453 122.026894 14791.84668 123.030487 3960.309814 124.014008 4735.916016 124.022919 101702.53125 124.031189 11063.722656 125.022972 6423.243652 127.038834 3555.904053 130.049789 75910.28125 131.052338 3280.889648 132.05423 8925.577148 132.065063 4476.993652 133.049271 5096.46875 141.102341 2805.70874 144.028244 12907.526367 144.065201 5589.490234 146.080566 7340.423828 147.076218 27316.359375 159.111862 2882.784912 160.096649 29567.451172 162.127701 3887.161621 172.096634 5905.331055 176.073639 7638.172852 178.070877 21822.654297 188.037766 3330.65332 189.12352 7737.783203 190.032059 26329.839844 190.069901 13908.929688 190.106796 9640.519531 193.081604 50723.8125 196.081635 24960.482422 200.090714 4891.34082 207.086792 9788.194336 208.079834 3918.547607 208.098022 3266.744873 211.0923 36352.320312 218.080368 5844.707031 218.10199 169855.359375 235.128387 92366.296875 236.038239 27934.712891 236.112442 395496.75 250.846573 2715.345215 253.067719 44515.757812 253.095673 12143.652344 253.138916 1399680.625 253.209915 4987.992676 253.24472 4517.640137 273.180084 2930.398926 END IONS BEGIN IONS TITLE=CCMSLIB00016349519 PEPMASS=253.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H20N2O6/c10-2-1-3-11-4-5(12)6(13)7(14)8(15)9(16)17/h5-8,11-15H,1-4,10H2,(H,16,17)/t5-,6+,7+,8-/m0/s1 INCHIAUX=MZOHTATYSMOJHF-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349519 SCANS=6492 53.528759 1707.940063 58.06599 18048.310547 70.065758 3437.869141 73.076538 5171.146484 84.044609 11966.882812 87.092003 4083.927002 91.05452 2999.411133 92.550758 2845.453369 106.996208 1988.735596 116.070717 6672.768555 124.023003 23080.408203 125.02359 4070.842285 126.339417 2127.085693 130.049728 15791.011719 133.049377 3151.999023 144.027954 3126.230713 146.081024 3751.861572 147.076126 9983.115234 147.668427 2053.1875 160.096466 13176.014648 162.127945 4452.410156 176.074066 7120.117676 178.070602 8446.78125 188.41893 2537.912109 189.12323 2738.751709 190.033173 4026.903076 190.070755 7403.930664 190.106552 4575.447754 193.081024 16862.818359 196.081131 9263.102539 200.091827 3307.291016 207.087311 6293.993164 208.079636 2692.916016 208.097534 4858.089844 211.092041 13355.134766 218.080933 3018.781982 218.102051 73653.976562 218.11795 1539.144409 235.128464 36425.609375 236.03746 3235.035889 236.087769 2707.689697 236.112488 154163.625 236.136841 4368.674805 253.071442 9756.017578 253.094604 13892.729492 253.138901 564719.3125 253.244507 2695.364502 END IONS BEGIN IONS TITLE=CCMSLIB00016349520 PEPMASS=253.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H20N2O6/c10-2-1-3-11-4-5(12)6(13)7(14)8(15)9(16)17/h5-8,11-15H,1-4,10H2,(H,16,17)/t5-,6+,7+,8-/m0/s1 INCHIAUX=MZOHTATYSMOJHF-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349520 SCANS=6493 58.065922 17828.302734 60.404388 1753.726807 70.065811 5722.924316 74.722237 2106.053467 78.462669 1808.958252 78.725281 1958.32373 84.044968 2182.307129 86.332581 2069.147705 88.145187 1822.866821 92.549652 8651.013672 100.256638 1989.805054 106.850693 2133.296387 116.070633 6925.835449 124.022827 4730.417969 125.022667 2958.042236 130.049881 4852.161621 132.065353 3153.025391 144.065155 2614.860107 146.08168 2767.805908 159.112808 3298.438477 160.096954 13622.15625 172.097473 3016.384033 178.070648 8210.041992 178.854263 2254.227539 190.070663 4897.934082 190.106949 6341.96582 196.081421 13788.660156 200.09166 3802.26416 208.097031 4946.170898 218.102005 74675.25 235.128357 24412.779297 236.112503 185373.609375 236.137253 4564.328613 238.930115 2320.37915 253.138962 560326.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349521 PEPMASS=253.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H20N2O6/c10-2-1-3-11-4-5(12)6(13)7(14)8(15)9(16)17/h5-8,11-15H,1-4,10H2,(H,16,17)/t5-,6+,7+,8-/m0/s1 INCHIAUX=MZOHTATYSMOJHF-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349521 SCANS=6494 54.240002 1663.392944 55.439758 1589.273071 58.066002 17816.855469 60.027458 1577.202637 70.065811 5123.259766 72.874138 1992.554199 84.781387 2016.39624 87.887543 1758.678223 92.549896 6478.147949 101.588432 1848.248413 113.924889 1980.32251 116.0709 5066.768555 120.853218 1921.997925 124.023209 3112.106689 125.023308 4683.071777 130.050217 2859.988281 132.065689 2882.05957 144.065506 2316.758057 146.081024 5510.029785 156.102081 2303.714111 160.096329 13472.836914 178.071182 9332.308594 190.070801 7907.604492 190.106995 7910.882324 196.081345 11340.870117 200.091324 4565.452637 208.079987 2633.794922 208.097717 3578.578125 218.080688 3224.517334 218.102219 86740.898438 218.118561 1569.202881 218.124146 2206.663574 235.128235 28957.111328 236.112549 203268.84375 236.1371 5468.543945 253.139023 605705.4375 267.576172 2365.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016349522 PEPMASS=381.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C14H28N4O8/c1-15-14(16-2)17-5-3-4-7(12(23)24)18-6-8(19)9(20)10(21)11(22)13(25)26/h7-11,18-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H2,15,16,17)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=XWBVGIARNBXPFZ-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349522 SCANS=6495 55.787979 2860.747803 56.710011 2197.967041 70.062263 2953.353027 70.065857 48217.09375 71.061081 13601.178711 72.044998 10832.842773 72.081383 13306.28418 75.188713 2694.832031 81.033951 4830.344238 84.081367 24618.224609 85.686203 3026.239746 88.081863 6806.248047 88.08744 206663.734375 88.091721 2625.625 88.093117 4968.617188 88.453041 3181.915771 90.874634 2679.506348 95.297974 6702.179688 97.076447 11835.273438 97.675949 2801.079834 98.06028 7252.154297 98.096817 7000.166016 100.076263 4174.26709 113.071228 24214.111328 115.039307 3475.876709 115.086761 13648.165039 116.070801 22495.486328 125.023178 7243.274902 126.090698 3299.924316 127.086548 13150.19043 128.070679 21920.919922 132.065308 4067.418457 133.049637 4133.131348 139.098953 6777.860352 140.118149 6029.48877 141.10199 53846.527344 142.086304 10754.518555 142.133713 41113.710938 156.113037 4631.84375 158.09285 5096.567383 158.128616 254203.046875 159.076797 5146.157227 168.113129 3697.960938 171.076202 8785.681641 172.096008 6592.100586 174.112198 31866.369141 178.070602 23916.910156 181.097107 3211.875732 183.087555 3850.984375 186.124084 21133.943359 196.081406 44187.667969 200.102936 7672.80957 202.108093 5678.09375 204.12326 7201.171387 210.289322 3056.372803 214.106934 4276.080078 216.133789 12709.43457 218.102921 4861.241699 225.746567 3270.957031 230.101837 82617.109375 232.117508 52683.777344 246.145279 7546.477051 248.112411 255758.359375 248.138901 4782.077148 250.128021 140472.078125 257.113281 4144.999023 260.124451 13384.125 261.075226 3870.134277 273.107178 7206.70752 274.140106 4931.562988 275.122345 29159.828125 276.108246 46904.574219 290.134064 8284.537109 291.118286 11249.149414 292.149658 70423.078125 292.182526 3530.292236 293.134125 61511.539062 294.117767 261328.375 311.144867 5257.223145 318.129425 9663.242188 319.111938 16744.380859 319.192841 4330.158203 336.139374 203262.5 337.20752 20021.757812 363.187256 30958.400391 364.172729 3935.005127 381.096649 15353.498047 381.11731 13192.362305 381.197327 1773107.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349523 PEPMASS=381.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C14H28N4O8/c1-15-14(16-2)17-5-3-4-7(12(23)24)18-6-8(19)9(20)10(21)11(22)13(25)26/h7-11,18-22H,3-6H2,1-2H3,(H,23,24)(H,25,26)(H2,15,16,17)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=XWBVGIARNBXPFZ-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349523 SCANS=6496 68.430946 2275.376709 69.795761 2581.121094 70.065811 32008.082031 71.061073 3971.377441 72.081413 7067.644531 74.689102 2366.124756 84.081421 15069.540039 88.081963 2903.136963 88.087433 105794.148438 88.092041 2048.320801 92.548393 4896.527344 92.553749 7152.599121 95.298126 3643.595215 97.076187 5947.467285 98.096321 4626.163086 113.071518 13097.80957 114.091377 5636.730469 115.08667 6940.918945 116.070717 9276.402344 125.023422 6555.411621 127.086563 7086.87207 128.070435 16981.169922 133.049377 3363.45459 137.848221 2792.129395 139.09874 6284.503418 140.117783 3432.0271 141.102051 32830.800781 142.085938 6182.087402 142.133743 24676.337891 158.128586 134319.921875 158.141968 5382.402344 158.722473 2919.364746 159.075165 3621.572998 171.077179 3065.455811 172.097046 3491.800293 174.11261 18728.863281 178.070953 15632.302734 186.123642 12667.325195 196.081192 26611.46875 202.068817 3332.358398 202.106888 3434.209717 204.123016 4757.256836 216.134827 6706.381836 220.099991 2582.212646 224.952408 3379.395752 230.101746 51249.027344 232.117615 29037.046875 232.13913 4303.20166 243.066238 3796.892822 246.14389 2831.529785 248.086288 5837.179199 248.11232 136692.3125 248.13887 3572.55249 250.128052 77862.375 254.89325 2855.94043 260.073792 31423.390625 260.123444 10241.969727 261.076874 60021.558594 273.1073 5398.946289 275.122131 17307.978516 276.107147 24075.736328 290.135956 3326.679443 291.086731 8860.970703 291.116852 6047.169922 292.149994 34653.492188 293.13385 31287.201172 294.090881 2227.914062 294.117645 133971.0625 318.017853 11385.96582 318.128387 4720.229004 319.113129 8472.738281 336.139465 109017.6875 336.179749 6193.794922 337.206451 14387.625977 363.186127 19952.230469 364.170258 3401.240723 381.117859 54763.644531 381.197174 949826.9375 398.324829 2862.574951 END IONS BEGIN IONS TITLE=CCMSLIB00016349524 PEPMASS=381.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C14H28N4O8/c1-16-14(17-5-3-4-7(15)12(23)24)18(2)6-8(19)9(20)10(21)11(22)13(25)26/h7-11,19-22H,3-6,15H2,1-2H3,(H,16,17)(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=LCFRNWIEGHZLIU-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349524 SCANS=6497 55.787979 2860.747803 56.710011 2197.967041 70.062263 2953.353027 70.065857 48217.09375 71.061081 13601.178711 72.044998 10832.842773 72.081383 13306.28418 75.188713 2694.832031 81.033951 4830.344238 84.081367 24618.224609 85.686203 3026.239746 88.081863 6806.248047 88.08744 206663.734375 88.091721 2625.625 88.093117 4968.617188 88.453041 3181.915771 90.874634 2679.506348 95.297974 6702.179688 97.076447 11835.273438 97.675949 2801.079834 98.06028 7252.154297 98.096817 7000.166016 100.076263 4174.26709 113.071228 24214.111328 115.039307 3475.876709 115.086761 13648.165039 116.070801 22495.486328 125.023178 7243.274902 126.090698 3299.924316 127.086548 13150.19043 128.070679 21920.919922 132.065308 4067.418457 133.049637 4133.131348 139.098953 6777.860352 140.118149 6029.48877 141.10199 53846.527344 142.086304 10754.518555 142.133713 41113.710938 156.113037 4631.84375 158.09285 5096.567383 158.128616 254203.046875 159.076797 5146.157227 168.113129 3697.960938 171.076202 8785.681641 172.096008 6592.100586 174.112198 31866.369141 178.070602 23916.910156 181.097107 3211.875732 183.087555 3850.984375 186.124084 21133.943359 196.081406 44187.667969 200.102936 7672.80957 202.108093 5678.09375 204.12326 7201.171387 210.289322 3056.372803 214.106934 4276.080078 216.133789 12709.43457 218.102921 4861.241699 225.746567 3270.957031 230.101837 82617.109375 232.117508 52683.777344 246.145279 7546.477051 248.112411 255758.359375 248.138901 4782.077148 250.128021 140472.078125 257.113281 4144.999023 260.124451 13384.125 261.075226 3870.134277 273.107178 7206.70752 274.140106 4931.562988 275.122345 29159.828125 276.108246 46904.574219 290.134064 8284.537109 291.118286 11249.149414 292.149658 70423.078125 292.182526 3530.292236 293.134125 61511.539062 294.117767 261328.375 311.144867 5257.223145 318.129425 9663.242188 319.111938 16744.380859 319.192841 4330.158203 336.139374 203262.5 337.20752 20021.757812 363.187256 30958.400391 364.172729 3935.005127 381.096649 15353.498047 381.11731 13192.362305 381.197327 1773107.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349525 PEPMASS=381.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C14H28N4O8/c1-16-14(17-5-3-4-7(15)12(23)24)18(2)6-8(19)9(20)10(21)11(22)13(25)26/h7-11,19-22H,3-6,15H2,1-2H3,(H,16,17)(H,23,24)(H,25,26)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=LCFRNWIEGHZLIU-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349525 SCANS=6498 68.430946 2275.376709 69.795761 2581.121094 70.065811 32008.082031 71.061073 3971.377441 72.081413 7067.644531 74.689102 2366.124756 84.081421 15069.540039 88.081963 2903.136963 88.087433 105794.148438 88.092041 2048.320801 92.548393 4896.527344 92.553749 7152.599121 95.298126 3643.595215 97.076187 5947.467285 98.096321 4626.163086 113.071518 13097.80957 114.091377 5636.730469 115.08667 6940.918945 116.070717 9276.402344 125.023422 6555.411621 127.086563 7086.87207 128.070435 16981.169922 133.049377 3363.45459 137.848221 2792.129395 139.09874 6284.503418 140.117783 3432.0271 141.102051 32830.800781 142.085938 6182.087402 142.133743 24676.337891 158.128586 134319.921875 158.141968 5382.402344 158.722473 2919.364746 159.075165 3621.572998 171.077179 3065.455811 172.097046 3491.800293 174.11261 18728.863281 178.070953 15632.302734 186.123642 12667.325195 196.081192 26611.46875 202.068817 3332.358398 202.106888 3434.209717 204.123016 4757.256836 216.134827 6706.381836 220.099991 2582.212646 224.952408 3379.395752 230.101746 51249.027344 232.117615 29037.046875 232.13913 4303.20166 243.066238 3796.892822 246.14389 2831.529785 248.086288 5837.179199 248.11232 136692.3125 248.13887 3572.55249 250.128052 77862.375 254.89325 2855.94043 260.073792 31423.390625 260.123444 10241.969727 261.076874 60021.558594 273.1073 5398.946289 275.122131 17307.978516 276.107147 24075.736328 290.135956 3326.679443 291.086731 8860.970703 291.116852 6047.169922 292.149994 34653.492188 293.13385 31287.201172 294.090881 2227.914062 294.117645 133971.0625 318.017853 11385.96582 318.128387 4720.229004 319.113129 8472.738281 336.139465 109017.6875 336.179749 6193.794922 337.206451 14387.625977 363.186127 19952.230469 364.170258 3401.240723 381.117859 54763.644531 381.197174 949826.9375 398.324829 2862.574951 END IONS BEGIN IONS TITLE=CCMSLIB00016349526 PEPMASS=429.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H24N2O11S/c17-7(9(19)10(20)11(21)14(26)27)3-15-5(12(22)23)1-2-8(18)16-6(4-28)13(24)25/h5-7,9-11,15,17,19-21,28H,1-4H2,(H,16,18)(H,22,23)(H,24,25)(H,26,27)/t5-,6-,7-,9+,10+,11-/m0/s1 INCHIAUX=FGJKZUYZZCNORN-APMDUZFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349526 SCANS=6499 71.013283 7798.146973 77.609451 8153.686523 78.897614 8661.15918 81.033791 31819.615234 84.040527 11466.094727 84.044952 124243.90625 86.990494 11386.148438 91.225632 7700.476074 92.550941 16470.242188 93.827728 8210.009766 96.044479 32828.316406 97.028816 54461.425781 98.060493 85582.421875 99.044449 10884.072266 102.05545 16419.326172 105.000557 17204.398438 108.543053 8110.133789 114.055138 111929.835938 115.039337 19137.275391 116.057701 9454.154297 122.027077 60635.496094 125.02343 82597.0625 126.054512 8668.976562 128.069946 17290.654297 130.049805 585499.25 130.058044 8777.341797 132.065308 20541.675781 134.026566 8194.826172 136.075409 9549.555664 138.054749 13406.158203 140.06987 15813.935547 142.032288 192311.921875 142.049667 259094.921875 143.03389 12210.62793 152.070831 23511.105469 156.065491 20349.251953 162.053711 8981.15918 170.026566 16413.050781 170.081284 25212.552734 172.059937 12150.213867 178.07074 94070.96875 180.065582 80872.132812 184.06015 97824.632812 186.075989 25716.587891 188.037277 392223.0 196.08136 188873.296875 198.076157 175096.140625 208.060318 51612.566406 216.032532 31030.851562 216.086517 36957.988281 226.070663 115515.492188 234.042709 675469.75 234.095901 25897.587891 244.081207 1358491.0 254.065353 25885.779297 262.091492 93156.257812 272.075745 26159.146484 280.102539 99436.953125 290.052826 23381.318359 290.086456 989124.8125 308.095795 67126.53125 326.108398 16590.150391 365.100891 9822.959961 383.111145 97795.398438 411.107666 75524.289062 429.116821 1776463.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349527 PEPMASS=358.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H23NO11/c14-2-4(7(18)9(20)6(17)3-15)13-1-5(16)8(19)10(21)11(22)12(23)24/h2,4-11,13,15-22H,1,3H2,(H,23,24)/t4-,5-,6+,7+,8+,9+,10+,11-/m0/s1 INCHIAUX=MSPFLVCHYMHCSQ-VPBNCLOYSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349527 SCANS=6500 51.345299 1725.004639 54.466499 1913.14978 62.9823 4768.714844 69.034058 2581.210938 71.050034 2279.891113 72.044991 4702.640137 74.060623 2335.248535 81.033913 3458.281494 83.049622 2653.232666 84.044662 3295.066895 85.028923 6222.521973 86.060387 3427.248779 90.034431 2136.762207 96.045059 6026.050781 97.028587 16207.320312 97.076561 3963.689453 98.489197 2539.349609 99.044472 6553.008301 110.06041 5744.796387 111.044594 2630.892578 114.054993 6586.34668 115.039062 5726.62207 116.071007 2822.890869 117.054527 8627.996094 119.008072 3457.494873 124.086739 6462.976074 125.023209 19170.400391 126.054764 5338.808594 127.038857 5829.557617 128.07074 4362.378906 129.05455 3260.578125 130.291779 2486.111572 132.06517 13867.706055 133.032806 2514.169189 133.049744 4141.30127 138.054611 5632.077148 140.071198 2646.081787 144.065262 6913.079102 144.987 9021.040039 147.064896 3524.365234 156.065964 17809.373047 160.059967 2986.442627 162.075912 2955.104248 163.042725 3169.116699 174.075821 19875.816406 176.090942 2731.027832 178.070816 31602.207031 182.080109 3279.335449 186.075684 7110.813965 192.005798 13736.149414 196.081024 19608.955078 198.076187 3092.256592 202.070786 9764.652344 204.085876 5340.24707 210.075226 3060.785156 216.086258 3259.329102 220.080933 51194.296875 222.097305 4012.73877 226.780014 2502.984863 228.086517 5314.263672 232.081024 39414.722656 234.019547 2551.62915 236.110825 2708.887939 238.091507 5961.342773 240.085693 5701.516113 244.080856 10627.938477 246.098145 5059.92334 248.075516 3591.443848 250.092133 13657.742188 256.081451 11488.161133 258.097137 8495.682617 260.07666 4463.42627 262.091949 44775.273438 266.085693 4681.021484 268.085419 3754.873047 274.091736 62543.074219 276.106659 8284.995117 286.092041 20285.185547 292.100647 6943.583984 294.117249 2912.269775 304.102234 56546.035156 312.109741 4056.51416 322.112671 106597.28125 340.044617 18417.138672 340.12326 307231.125 358.051788 6930.894531 358.133392 178085.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016349528 PEPMASS=358.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H23NO11/c14-2-4(7(18)9(20)6(17)3-15)13-1-5(16)8(19)10(21)11(22)12(23)24/h2,4-11,13,15-22H,1,3H2,(H,23,24)/t4-,5-,6+,7+,8+,9+,10+,11-/m0/s1 INCHIAUX=MSPFLVCHYMHCSQ-VPBNCLOYSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349528 SCANS=6501 52.162331 2136.990479 52.280819 1936.976807 53.383671 2124.922363 63.388149 2246.102051 72.046028 3839.026367 81.035202 4870.147461 84.046173 3993.59082 85.025887 2441.818604 85.030273 6162.733887 86.061722 4345.329102 87.736183 2288.060059 92.552757 11482.141602 96.045952 5841.838867 97.023804 5073.95166 97.030441 15851.704102 98.061852 3511.005371 99.045967 6879.621094 107.253723 2404.236328 110.061577 5226.012695 114.056877 6656.32666 115.040443 5437.250977 117.055946 5295.441895 125.025139 18578.958984 126.055908 5183.923828 127.041061 7425.779785 128.071609 5006.083984 132.067307 12544.899414 133.051224 5426.468262 138.05661 7873.370605 140.071472 3854.828369 142.050323 3068.802734 144.066803 6214.500977 152.071579 5023.883301 156.065094 23531.46875 158.082977 7301.161621 160.061646 4414.111816 162.077484 4858.587402 174.076004 27949.728516 176.093124 4133.824219 178.070709 44729.324219 182.082611 4223.362305 186.077637 8662.507812 190.072067 4068.236572 196.081467 25023.484375 198.076752 3443.294678 202.071091 13863.084961 204.087219 4147.940918 216.088287 3244.358887 218.066727 3452.846191 220.081116 62981.746094 222.098328 5551.17627 228.086746 5388.226074 232.080978 49011.433594 234.097961 4119.053223 238.093964 7260.601074 240.088058 6968.708008 244.081482 17747.697266 246.098328 5046.579102 250.091721 18340.732422 256.081085 13247.200195 258.098816 9715.5625 260.077637 4847.613281 262.091583 55543.738281 268.083679 4054.425537 274.091675 82023.617188 274.120117 4572.131348 276.108521 9427.318359 286.091583 25867.376953 292.103821 10340.547852 294.118073 4276.038086 304.102081 74725.726562 322.11264 147284.78125 340.12323 436185.9375 358.08728 5700.265137 358.133331 240290.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016349529 PEPMASS=486.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H27N3O12S/c20-8(11(24)12(25)13(26)16(30)31)3-17-6(15(28)29)1-2-9(21)19-7(5-32)14(27)18-4-10(22)23/h6-8,11-13,17,20,24-26,32H,1-5H2,(H,18,27)(H,19,21)(H,22,23)(H,28,29)(H,30,31)/t6?,7?,8-,11+,12+,13-/m0/s1 INCHIAUX=VUNYOZDZYAWCMQ-FBYDAVDBSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349529 SCANS=6502 52.443352 2195.596436 54.015228 8434.694336 55.540009 2443.765625 63.930119 2366.239014 66.624283 2394.327881 67.655884 2422.995361 70.869392 3015.387695 76.022163 15832.213867 81.034103 6257.813965 84.044701 13114.038086 92.548378 5026.333984 92.553741 8032.062012 95.651978 2622.408936 97.028679 13032.75293 114.055313 17511.007812 114.686317 2633.315186 116.016479 16577.501953 125.023392 7457.005371 130.04985 76463.132812 140.150192 2483.340332 142.032089 76083.5625 142.049438 47971.300781 144.011505 17984.439453 152.071014 3611.693604 156.06514 3297.824219 162.021851 53233.582031 170.02655 38429.144531 172.060272 4037.203613 178.071274 8019.858887 179.048157 54631.449219 180.065567 7953.562988 184.060562 14669.606445 186.074966 2823.79834 188.037659 6126.275391 196.081375 13549.916016 198.076294 17183.865234 198.57254 3010.547363 199.053604 10201.459961 208.059845 6872.043945 210.076416 3139.54541 223.388443 2665.280518 226.069397 8818.944336 227.049255 5140.608398 244.081238 225733.375 245.058411 74326.21875 273.05423 9939.005859 280.102325 10457.594727 290.086609 217112.359375 290.119812 7005.226562 291.063904 59104.824219 308.09726 21996.908203 365.1026 3497.655273 393.096069 3742.861084 411.106476 18306.945312 468.129791 5420.278809 471.144012 2856.947754 486.138153 177871.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016349530 PEPMASS=508.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H27N3O12S/c20-8(11(24)12(25)13(26)16(30)31)3-17-6(15(28)29)1-2-9(21)19-7(5-32)14(27)18-4-10(22)23/h6-8,11-13,17,20,24-26,32H,1-5H2,(H,18,27)(H,19,21)(H,22,23)(H,28,29)(H,30,31)/t6?,7?,8-,11+,12+,13-/m0/s1 INCHIAUX=VUNYOZDZYAWCMQ-FBYDAVDBSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:2146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349530 SCANS=6503 56.457539 5172.291992 62.847439 2153.412109 63.395981 2219.321533 87.949959 2412.742432 88.831123 2776.083496 92.550461 3862.276123 108.01162 3242.688232 140.767532 2663.204346 165.696228 2486.037842 169.521042 2785.561768 218.063461 3223.600586 229.509033 2972.801514 285.051544 12306.258789 294.057068 3136.535645 312.068634 16624.634766 313.046173 9023.945312 330.077576 21702.146484 490.111206 7810.190918 507.950714 3018.883789 508.11969 105491.304688 508.19574 4312.466797 END IONS BEGIN IONS TITLE=CCMSLIB00016349531 PEPMASS=314.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C10H19NO8S/c12-5(3-11-4(1-2-20)9(16)17)6(13)7(14)8(15)10(18)19/h4-8,11-15,20H,1-3H2,(H,16,17)(H,18,19)/t4-,5-,6+,7+,8-/m0/s1 INCHIAUX=AFYQDJLRQWTCOE-TXXZRHAASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349531 SCANS=6504 56.05014 173544.84375 58.62904 74871.039062 69.034103 157665.75 71.013229 136284.03125 73.011078 156804.09375 73.029007 141669.34375 85.028923 104141.8125 88.03968 338793.46875 90.037727 763582.5625 92.1828 91913.132812 92.55249 196066.234375 97.028351 299824.625 102.037453 1383881.5 104.053177 531019.9375 114.054932 106011.6875 115.038841 364922.875 116.052452 293033.96875 118.031967 322165.5 122.058273 112321.65625 125.023392 1688999.875 132.065521 466413.78125 133.049515 686435.1875 136.042603 821446.9375 144.13887 96230.054688 148.042496 1195759.75 158.080673 158823.71875 160.041626 83062.921875 160.059845 146733.84375 162.057968 198752.34375 170.080307 173580.96875 178.07074 671732.875 186.058258 155713.875 188.074677 129699.4375 188.091614 115601.882812 192.069748 166067.578125 192.086655 568420.0 196.08168 275017.03125 203.060776 155870.53125 204.068298 984411.625 210.096344 320036.4375 214.052307 206512.46875 216.086182 2871342.0 220.062973 183013.421875 222.078598 388932.25 232.063248 333873.84375 234.096924 2594507.0 234.254044 83894.375 238.07428 121560.078125 250.073944 9088232.0 250.100403 196685.0625 268.084412 15187648.0 278.068451 192876.21875 296.052155 71462.273438 296.079468 4264668.5 296.106262 78231.765625 314.089722 23437370.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349532 PEPMASS=336.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C10H19NO8S/c12-5(3-11-4(1-2-20)9(16)17)6(13)7(14)8(15)10(18)19/h4-8,11-15,20H,1-3H2,(H,16,17)(H,18,19)/t4-,5-,6+,7+,8-/m0/s1 INCHIAUX=AFYQDJLRQWTCOE-TXXZRHAASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349532 SCANS=6505 50.79607 1752.424805 56.986778 1793.534424 58.81636 1779.98584 73.958656 2143.502441 85.076599 22387.566406 92.553017 2403.879883 99.494659 2290.452881 108.122757 2421.436768 122.027122 8699.90625 133.003662 2319.259766 154.733582 2272.880615 164.849854 2025.607178 166.225906 2297.797119 169.773117 2322.4021 200.052872 3432.774414 218.063263 35449.535156 242.045624 3760.630859 252.052856 6264.108887 256.079071 4296.15625 260.109314 2593.599609 300.051453 6122.594238 318.061401 76689.304688 328.60144 2485.442871 330.352478 2618.068848 336.072021 568388.8125 336.120697 88155.257812 336.157257 5628.077637 END IONS BEGIN IONS TITLE=CCMSLIB00016349533 PEPMASS=304.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C12H21N3O6/c1-15(3-2-7-4-13-6-14-7)5-8(16)9(17)10(18)11(19)12(20)21/h4,6,8-11,16-19H,2-3,5H2,1H3,(H,13,14)(H,20,21)/t8-,9+,10+,11-/m0/s1 INCHIAUX=BGOUVQCYQUDAEG-ZDCRXTMVSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349533 SCANS=6506 58.049519 86274.585938 68.050133 148946.328125 76.03656 185999.21875 84.748627 75271.875 86.060402 89979.304688 87.386383 73204.609375 92.551552 234516.59375 96.068733 247343.3125 97.076431 9832061.0 97.081703 129313.203125 109.076286 8193059.0 109.082047 141218.34375 126.10273 1010142.8125 138.102448 1415541.375 144.065262 317585.3125 152.118057 550667.1875 164.118271 226939.015625 176.117935 121315.203125 188.11882 244523.921875 190.070511 946321.5 192.112976 2886157.75 204.113235 1014545.75 208.081161 588133.4375 210.123337 250015.953125 222.122421 110904.578125 251.787262 95713.257812 268.128387 686712.375 286.139252 11676969.0 304.149719 44101064.0 305.602295 109697.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016349534 PEPMASS=348.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O8/c1-16-5-14-3-6(16)2-7(12(21)22)15-4-8(17)9(18)10(19)11(20)13(23)24/h3,5,7-11,15,17-20H,2,4H2,1H3,(H,21,22)(H,23,24)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=MCNCMSTZIRJLQK-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349534 SCANS=6507 58.349258 8725.963867 62.982529 9491.779297 63.68885 8289.136719 64.392143 7929.241211 87.532356 8713.967773 88.039993 22054.431641 90.676239 8830.105469 90.977203 12677.167969 92.552979 33555.484375 96.068573 56472.0625 97.076393 1325917.75 104.472328 9070.428711 109.076233 238745.828125 109.08329 17217.955078 120.987396 16748.714844 124.087181 34608.394531 125.070587 11461.34082 125.094414 17634.931641 138.102509 13095.860352 141.065628 9489.65918 141.993393 38319.671875 144.065414 124411.382812 144.986938 168347.765625 148.084656 20722.216797 149.496689 10269.899414 152.031723 54191.15625 153.065643 164767.78125 160.084229 146495.390625 168.11412 15888.18457 174.997925 46573.691406 188.05571 65128.785156 190.070892 199842.671875 190.095062 523147.34375 202.094193 17112.027344 204.110657 27860.804688 208.081451 151561.171875 210.12323 31771.542969 212.077698 18950.853516 214.094955 20528.271484 219.022842 155441.921875 220.105408 71638.867188 221.052689 24792.158203 224.076859 100868.367188 226.092316 37105.207031 232.10643 28799.779297 234.05986 60877.878906 242.086807 81838.765625 252.070648 21213.847656 253.024506 45499.441406 268.103149 20639.646484 271.035828 66606.671875 286.140686 15007.310547 294.082672 39967.203125 295.977722 9901.160156 302.134277 21001.042969 304.149811 155768.640625 312.092255 71900.601562 330.059479 16144.900391 330.100098 144371.5625 330.136383 14467.97168 348.067261 119582.617188 348.13974 2431185.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349535 PEPMASS=348.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O8/c1-16-5-14-3-6(16)2-7(12(21)22)15-4-8(17)9(18)10(19)11(20)13(23)24/h3,5,7-11,15,17-20H,2,4H2,1H3,(H,21,22)(H,23,24)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=MCNCMSTZIRJLQK-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349535 SCANS=6508 51.617199 5107.794434 52.28273 5737.368652 53.466129 5730.799805 63.84547 5451.818848 83.060944 7027.487793 86.060654 6241.039062 87.034103 11636.550781 88.039726 11668.619141 92.549423 12175.136719 92.555359 13966.337891 96.068626 61750.40625 97.076447 1547869.875 109.068657 11776.776367 109.076271 305013.53125 124.086853 45032.535156 125.023941 14010.384766 125.071404 16186.513672 125.094971 15657.78125 126.102364 9660.608398 133.049194 7275.994141 138.103531 7280.089844 141.065552 7456.658691 144.06546 148180.0625 153.065704 216358.296875 153.07814 10978.420898 154.049469 9163.696289 162.075851 11678.264648 168.112961 19330.230469 182.081085 8302.725586 188.055084 76047.429688 190.055603 5752.32666 190.070724 255523.375 190.08812 11253.672852 192.019684 6232.509766 198.122406 8807.170898 208.081238 178834.859375 209.669235 6539.962891 210.122818 42151.847656 219.023361 23838.992188 228.134384 12184.087891 234.060349 69151.875 240.133606 13647.756836 240.308594 6838.90332 246.097427 8719.547852 252.070786 19543.082031 254.064636 7661.163086 271.03598 7512.222656 286.139038 25940.412109 295.813324 7876.510742 302.135406 21779.779297 304.150116 190423.96875 313.507111 8005.349609 330.128967 48642.238281 348.026489 9145.405273 348.139526 2824191.0 348.254059 9929.104492 END IONS BEGIN IONS TITLE=CCMSLIB00016349536 PEPMASS=348.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O8/c1-16-5-14-3-6(16)2-7(12(21)22)15-4-8(17)9(18)10(19)11(20)13(23)24/h3,5,7-11,15,17-20H,2,4H2,1H3,(H,21,22)(H,23,24)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=MCNCMSTZIRJLQK-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349536 SCANS=6509 61.438271 8610.248047 75.593163 7354.08252 86.060913 8790.894531 88.039864 25439.214844 92.549004 11915.504883 92.554047 14764.475586 96.068748 53196.890625 97.076447 1390775.0 101.975899 8113.646484 109.076302 254215.328125 110.75029 7955.96875 115.589523 8651.015625 124.086937 35045.78125 125.071007 20363.304688 125.095238 10175.416016 141.066101 9510.123047 144.06543 137120.609375 153.065826 183441.8125 162.075607 13130.938477 166.098511 12004.983398 168.112549 19276.3125 180.132492 8355.694336 188.054779 66856.007812 190.070724 232911.171875 200.25798 7898.522949 208.08136 172844.796875 210.123016 40644.796875 228.133118 14034.636719 234.060043 53210.5625 240.134888 12096.774414 252.070969 18051.240234 286.137207 16340.792969 302.133606 15228.958984 304.150238 203838.28125 330.128693 65364.882812 348.139557 3204964.0 348.227875 24622.078125 352.368195 9522.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016349537 PEPMASS=370.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O8/c1-16-5-14-3-6(16)2-7(12(21)22)15-4-8(17)9(18)10(19)11(20)13(23)24/h3,5,7-11,15,17-20H,2,4H2,1H3,(H,21,22)(H,23,24)/t7-,8-,9+,10+,11-/m0/s1 INCHIAUX=MCNCMSTZIRJLQK-DAWVFNFOSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349537 SCANS=6510 58.30386 2808.794434 61.23077 2390.4729 73.797813 2642.539062 75.389397 2490.438721 75.583153 2569.348633 75.860298 2642.571777 83.354851 2587.041992 88.580566 2735.851562 92.552338 16346.958984 107.904762 3102.221191 119.057312 3920.131348 131.057953 7007.04541 132.003006 16374.791016 138.999771 4345.941895 147.052643 5036.921875 150.052094 3924.87207 152.031845 4315.121582 153.972794 13179.21582 160.084106 4538.510254 165.990341 12595.123047 169.010559 9942.510742 174.013474 37877.785156 175.047424 72064.039062 177.063248 6446.415039 187.021042 49883.414062 187.972443 7975.777344 192.07373 8919.509766 199.044724 6159.775879 200.029022 6756.972168 200.052734 16778.001953 204.074295 8505.046875 212.052856 27955.535156 214.094452 3748.877686 217.055664 17660.548828 218.063202 51489.683594 230.063019 122858.359375 231.017258 8131.411621 234.904755 3252.58374 239.039124 4611.20166 241.004684 129767.96875 255.959915 3483.541016 256.041901 31297.808594 257.05011 21424.019531 261.046478 8595.526367 274.052734 112216.179688 275.005737 11435.581055 275.06012 6031.914062 293.017059 16747.384766 325.027588 16158.936523 334.100128 13932.547852 352.040039 7757.669434 352.110596 219241.96875 352.15564 6107.184082 353.020844 6131.893066 370.052979 75998.078125 370.121185 911297.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349538 PEPMASS=270.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H19NO6S/c1-17-3-2-10-4-5(11)6(12)7(13)8(14)9(15)16/h5-8,10-14H,2-4H2,1H3,(H,15,16)/t5-,6+,7+,8-/m0/s1 INCHIAUX=JHKGBWFFTUKOFR-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349538 SCANS=6511 55.480888 8028.776367 55.838791 7133.67334 63.93362 9253.131836 75.026993 3445051.75 75.035759 15700.979492 76.52697 8837.918945 77.37085 12846.636719 79.065903 10428.572266 80.844429 9071.90918 92.550217 40324.394531 96.068604 13716.888672 104.053268 13236.96582 111.520103 9287.607422 124.087379 29715.195312 125.094643 13144.633789 127.122658 11851.544922 131.65567 9857.876953 133.0495 23174.396484 146.081009 27703.238281 192.086426 147892.828125 194.085709 15189.179688 209.085205 11154.720703 210.096985 97901.632812 222.097763 12710.109375 224.094803 12554.714844 234.406677 10447.150391 252.090195 52087.1875 270.10025 2646141.75 270.146698 47755.960938 293.929474 11732.612305 END IONS BEGIN IONS TITLE=CCMSLIB00016349539 PEPMASS=270.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H19NO6S/c1-17-3-2-10-4-5(11)6(12)7(13)8(14)9(15)16/h5-8,10-14H,2-4H2,1H3,(H,15,16)/t5-,6+,7+,8-/m0/s1 INCHIAUX=JHKGBWFFTUKOFR-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349539 SCANS=6512 56.418541 6993.570312 56.841141 6809.434082 57.617489 6444.759766 60.044991 6042.030762 60.268478 5515.930176 60.769402 5510.317383 61.011459 28824.033203 61.670792 6127.220703 75.044228 5837.414062 81.059219 6155.20459 84.044937 6775.702637 90.037827 56711.582031 91.054741 373003.6875 92.550957 34806.304688 96.044746 14614.274414 97.029053 10334.004883 99.008011 8895.289062 103.038406 8267.561523 111.044006 9874.282227 114.054993 30315.767578 115.03894 19245.248047 119.687683 7052.365723 124.039848 9281.920898 127.038986 10916.166992 129.054764 15449.195312 132.065506 171226.140625 133.049591 49926.808594 136.061661 18754.173828 138.054916 13466.80957 139.03894 89338.859375 147.065201 8887.018555 156.065063 16389.423828 157.04982 9080.169922 160.059769 18579.267578 162.090912 10713.455078 174.076035 18473.125 175.060196 44629.804688 178.070999 119806.835938 180.068466 18498.015625 186.091263 9125.111328 192.071716 11911.731445 192.086441 414649.84375 210.079605 12184.392578 210.097229 52927.570312 234.112137 21548.09375 238.074615 47765.71875 252.067917 5989.821777 252.09024 195698.15625 252.122742 616076.0 252.149704 14087.672852 270.100403 1315212.375 270.130768 67054.726562 271.2341 6756.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016349540 PEPMASS=309.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C12H24N2O7/c1-7(15)14-5-3-2-4-13-6-8(16)9(17)10(18)11(19)12(20)21/h8-11,13,16-19H,2-6H2,1H3,(H,14,15)(H,20,21)/t8-,9+,10+,11-/m0/s1 INCHIAUX=QGAFEQHQEWXACA-ZDCRXTMVSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349540 SCANS=6513 54.729038 6503.507324 61.03014 7249.483398 72.045143 69195.523438 72.081459 106880.867188 76.022163 25525.914062 77.02594 7893.414551 77.290459 10786.47168 84.0812 51658.703125 91.145622 7531.413086 92.549133 14610.416016 92.554176 16003.499023 98.046951 7568.628418 98.096909 9278.02832 99.044456 9255.458008 114.091553 1294155.25 115.038948 9132.799805 121.08844 11167.327148 125.023216 45869.292969 130.932175 7524.060547 131.117767 70022.992188 132.065598 24717.041016 133.049286 18428.349609 138.090683 11210.880859 143.117905 119922.023438 162.021744 25079.150391 163.024399 24068.117188 164.958221 8822.43457 169.133423 19311.759766 174.112839 26289.214844 178.070724 67929.875 179.04808 24981.310547 180.050903 24666.675781 181.201828 8265.387695 186.112961 7868.252441 196.081039 25531.287109 197.128479 90047.148438 204.122375 14674.546875 209.12825 13261.529297 211.14418 9776.480469 214.107819 11726.966797 215.138687 62606.269531 227.138687 62868.761719 231.13446 10478.488281 232.11792 161763.90625 234.061676 16348.007812 245.119965 20211.748047 245.150055 13677.047852 250.127808 158208.1875 262.127777 13172.765625 263.131348 116004.210938 271.473328 9273.771484 273.143066 15043.094727 291.128601 15017.626953 291.154419 722945.9375 309.137665 167012.828125 309.1651 4303452.5 309.238068 29584.271484 309.26062 14221.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016349541 PEPMASS=254.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCCO INCHI=InChI=1S/C9H19NO7/c11-3-1-2-10-4-5(12)6(13)7(14)8(15)9(16)17/h5-8,10-15H,1-4H2,(H,16,17)/t5-,6+,7+,8-/m0/s1 INCHIAUX=SOPLOAXUUWOMSU-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349541 SCANS=6514 58.065861 25812.703125 60.04517 18403.041016 61.01152 47511.152344 61.029202 12039.544922 63.530331 10073.272461 66.947533 6552.768066 69.034119 10283.972656 71.013313 25764.783203 73.02906 9479.931641 74.006157 9450.194336 74.435226 6109.935059 75.027008 40432.714844 76.076393 69126.523438 76.531273 7819.711914 78.037903 52887.980469 78.198959 6842.221191 85.028748 17267.751953 88.076279 75939.179688 90.037979 8737.603516 92.552368 21130.242188 96.039169 9459.625 96.044853 148404.25 96.254204 7063.891602 97.028938 52873.4375 99.008003 23998.214844 101.02343 10448.87207 102.037567 210676.65625 102.091698 17720.414062 103.021393 12265.501953 103.039017 8914.666992 114.036903 8080.15332 115.039001 25917.837891 116.070824 15578.481445 117.018097 14660.758789 118.086349 26301.648438 120.047997 39360.082031 124.022972 8058.736816 125.023407 102471.632812 127.02137 16194.594727 128.070511 12320.276367 130.085999 13740.71582 131.034088 14344.179688 133.049454 38969.261719 140.033813 31304.771484 141.018112 59043.210938 142.085953 26022.832031 143.039963 200099.90625 143.093765 42446.1875 144.047729 21130.675781 144.065598 19767.505859 146.0802 12068.070312 148.060364 10732.757812 148.096405 16094.027344 148.381363 8119.227539 149.043777 17334.296875 154.031372 27365.121094 156.047363 41169.253906 157.031876 12856.582031 158.044846 169193.078125 159.028809 11202.941406 160.096313 44414.609375 161.050568 7635.345215 172.041595 11281.990234 172.096664 20881.523438 174.058182 59153.296875 174.0746 15643.041992 174.112671 11547.868164 176.054947 28977.734375 177.039291 12088.951172 178.10733 219118.28125 182.026047 24350.683594 190.070908 29663.222656 190.107147 86719.570312 194.066193 14864.395508 200.037231 73197.4375 200.091736 12650.150391 208.117752 89259.273438 210.123657 66634.820312 218.04776 207398.140625 218.10231 71067.242188 219.105591 15134.160156 236.060318 60865.167969 236.088242 21206.201172 236.112488 821084.625 237.041611 9224.390625 237.116638 40463.230469 254.068985 606650.4375 254.12291 5017652.5 254.179535 31884.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016349542 PEPMASS=267.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C10H22N2O6/c11-3-1-2-4-12-5-6(13)7(14)8(15)9(16)10(17)18/h6-9,12-16H,1-5,11H2,(H,17,18)/t6-,7+,8+,9-/m0/s1 INCHIAUX=LQXPHDYBYCXXFH-KDXUFGMBSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349542 SCANS=6515 64.939003 5569.934082 65.708763 5416.095215 66.788307 7267.840332 70.065804 6990.544434 72.081467 926590.0625 84.081383 52858.835938 87.092346 32123.734375 92.548592 6952.472168 92.553673 15542.96582 93.635582 6222.945312 98.096626 12242.560547 101.107803 25588.259766 108.541267 6923.647949 111.055489 8518.729492 114.09166 10877.457031 115.039268 9963.662109 122.027191 8662.96875 125.023293 16427.345703 127.039101 14715.65918 129.066086 7451.603027 132.065353 12647.859375 133.049744 13289.144531 139.098831 17726.371094 142.915833 6463.102539 144.101517 11324.913086 147.076141 97639.210938 165.991333 10342.361328 174.112183 95602.203125 177.989792 34114.667969 178.070572 105470.84375 185.867233 6523.093262 193.081589 208891.09375 196.08136 158240.0625 204.122955 30061.216797 211.092087 156091.9375 214.10701 8522.015625 222.016739 8957.411133 232.117416 163380.296875 249.14389 85223.953125 250.127991 1268942.0 255.793747 6917.25 267.041687 40448.117188 267.15451 2097443.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349543 PEPMASS=340.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO8S/c1-2-3-22-5-6(11(18)19)13-4-7(14)8(15)9(16)10(17)12(20)21/h2,6-10,13-17H,1,3-5H2,(H,18,19)(H,20,21)/t6-,7-,8+,9+,10-/m0/s1 INCHIAUX=BNEHJFUKQMNFAP-OEZYJKACSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349543 SCANS=6516 73.011353 689062.1875 85.028816 9149.310547 92.550232 11217.53418 94.682518 7784.022949 97.028419 11196.217773 100.02169 16838.886719 115.03833 9049.643555 120.366478 8619.970703 125.023178 26489.728516 132.065384 37403.152344 133.049957 13539.350586 133.475266 8309.583008 145.031647 1894159.75 162.058105 11285.038086 164.07431 56313.496094 174.057877 15616.72168 178.07077 167288.75 184.841156 8233.230469 188.037933 15700.333984 188.07428 10859.942383 190.070419 20487.400391 196.08139 412239.1875 202.070328 9350.90918 218.066391 17459.861328 219.513626 9437.96875 234.042404 42796.375 234.077652 9507.213867 236.059677 8966.515625 252.053009 104016.367188 266.08783 20344.208984 276.090393 11078.642578 281.976624 9098.088867 294.100403 66113.796875 298.059174 39236.691406 299.712341 7967.205566 322.09433 78803.726562 340.018158 12829.256836 340.10553 1157976.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349544 PEPMASS=340.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO8S/c1-2-3-22-5-6(11(18)19)13-4-7(14)8(15)9(16)10(17)12(20)21/h2,6-10,13-17H,1,3-5H2,(H,18,19)(H,20,21)/t6-,7-,8+,9+,10-/m0/s1 INCHIAUX=BNEHJFUKQMNFAP-OEZYJKACSA-N PUBMED=galacturonicacid_Amine_batch5_P5_F9.mzML:scan:1889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349544 SCANS=6517 52.612091 4675.256348 63.904449 5838.201172 67.758827 4638.280762 71.013351 9054.417969 73.005287 8218.763672 73.011337 564408.75 73.014748 5734.002441 73.017242 7537.191895 73.028961 8472.631836 74.006393 5870.848633 76.022293 9496.577148 84.514511 5110.327637 86.006401 8277.536133 92.55304 27754.4375 93.135872 5921.818848 97.028702 10693.400391 100.021744 10094.451172 115.039177 8081.780273 125.023308 19118.523438 132.065292 31722.121094 133.049255 12370.125977 142.031845 12493.267578 145.031616 1527677.25 164.073715 46179.257812 174.058762 12374.928711 178.070648 142949.34375 188.073257 13791.210938 190.070816 17356.716797 196.062973 10966.851562 196.081406 312785.46875 202.070068 6584.038574 216.031769 8907.074219 216.06842 11223.570312 218.065659 16560.560547 234.04213 32352.841797 234.079819 19240.984375 248.075729 10708.677734 252.053192 88554.445312 266.08493 15444.992188 280.048035 13097.638672 294.099121 50398.867188 298.058807 34349.535156 304.083801 8006.978027 322.09491 78169.40625 340.105408 1072552.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349545 PEPMASS=175.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-4(3-6(8)10)9-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H2,8,10)(H,11,12) INCHIAUX=QMKABYUKKVAPAJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349545 SCANS=6518 55.05518 210258.34375 57.276112 71649.71875 72.08152 12229849.0 88.236191 63316.886719 91.346474 72020.226562 91.708542 72855.203125 92.54895 116628.921875 92.554077 162769.359375 101.667183 66717.078125 101.829468 65273.484375 118.086456 20482192.0 129.102295 23315850.0 157.097061 634150.8125 175.107635 1821430.875 175.118912 46868.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016349546 PEPMASS=175.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-4(3-6(8)10)9-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H2,8,10)(H,11,12) INCHIAUX=QMKABYUKKVAPAJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349546 SCANS=6519 60.04517 7191.728027 65.499039 4144.712402 67.025497 3832.009521 68.261978 4431.255859 70.065887 241184.234375 70.068977 4193.897949 72.081543 52938.648438 73.219398 4620.916016 73.676727 4043.248047 86.060677 6037.601562 88.07621 78927.960938 92.548126 9655.543945 92.554497 20462.994141 98.301353 4517.448242 112.076027 12554.181641 116.070847 2527022.5 116.087593 16862.255859 118.086502 76032.492188 129.102325 161069.0625 129.112183 5551.876465 175.107635 186223.09375 175.118927 4528.047852 END IONS BEGIN IONS TITLE=CCMSLIB00016349547 PEPMASS=197.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-4(3-6(8)10)9-5(2)7(11)12/h4-5,9H,3H2,1-2H3,(H2,8,10)(H,11,12) INCHIAUX=QMKABYUKKVAPAJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349547 SCANS=6520 63.48391 17572.683594 66.101479 15656.526367 69.576157 14945.234375 80.245979 16900.587891 87.905373 15239.479492 92.550522 28322.429688 98.021667 364970.8125 103.495888 17361.113281 104.732788 16195.240234 120.521538 19805.671875 145.544006 18133.074219 197.089584 1663609.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349548 PEPMASS=260.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H21N5O3/c1-6(5-8(11)16)15-7(9(17)18)3-2-4-14-10(12)13/h6-7,15H,2-5H2,1H3,(H2,11,16)(H,17,18)(H4,12,13,14) INCHIAUX=ZZITZTCZKIXSRY-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349548 SCANS=6521 51.477879 157754.140625 53.576771 171782.484375 60.056492 1214528.75 64.553146 156478.84375 70.062668 228002.75 70.065887 2537242.5 72.081383 456854.1875 83.190514 148694.8125 92.552513 410387.21875 96.081833 179251.765625 97.076393 602212.8125 98.060661 202869.46875 98.090431 350001.75 98.096893 9961281.0 103.086922 517755.0 112.08725 2829685.5 113.071136 536404.1875 114.094933 340439.09375 114.102859 6070187.5 116.070877 2201956.25 130.08815 371335.625 130.097488 5110395.5 131.128662 270830.46875 140.081573 459131.71875 140.118149 1035025.875 141.102295 2940023.5 142.086243 17722904.0 150.47049 170483.71875 155.117264 386388.15625 157.108307 308576.75 157.134415 343648.03125 157.144669 7670413.5 158.078903 219987.453125 158.092346 7952986.5 158.101913 208509.484375 159.050919 305580.625 162.408417 200222.015625 173.109024 161465.65625 175.103104 443723.15625 175.118866 17204228.0 175.134979 355511.15625 184.108459 1475223.875 187.707581 172226.296875 200.138779 223474.765625 201.118744 287633.90625 201.136658 3864389.0 214.166061 1181865.25 216.182114 441310.96875 218.15152 211272.328125 219.082458 725516.875 226.118118 1135081.875 242.161774 1244655.25 243.144821 1491069.625 260.171478 49168356.0 260.228027 314437.21875 279.829803 219741.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349549 PEPMASS=282.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H21N5O3/c1-6(5-8(11)16)15-7(9(17)18)3-2-4-14-10(12)13/h6-7,15H,2-5H2,1H3,(H2,11,16)(H,17,18)(H4,12,13,14) INCHIAUX=ZZITZTCZKIXSRY-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349549 SCANS=6522 60.12962 39658.222656 62.092751 35652.050781 92.0476 75020.570312 92.548279 67369.757812 92.553886 137846.03125 99.492599 37427.554688 108.755943 45914.199219 110.285454 42656.476562 125.068443 158768.1875 133.101135 158882.84375 136.037445 237639.453125 136.045715 45324.476562 137.068832 184152.921875 137.104782 280630.84375 138.052719 195768.0 162.063736 1213265.75 162.100266 168989.71875 163.083847 716473.375 164.067963 809052.9375 178.058563 84175.742188 179.090698 701616.9375 179.126587 948803.5 180.074265 1955051.25 180.090576 63803.453125 181.094925 64318.9375 197.101181 499581.625 205.106171 567670.625 206.089645 259282.703125 214.00621 1155395.625 222.121185 11775533.0 223.104218 689744.0 223.116882 810616.9375 223.163147 44943.386719 240.131668 175338.28125 264.142883 8277147.5 264.201965 54272.472656 265.126892 288035.875 281.993622 52253.808594 282.153473 4015018.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349550 PEPMASS=260.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H21N5O3/c1-6(5-8(12)16)15-10(13)14-4-2-3-7(11)9(17)18/h6-7H,2-5,11H2,1H3,(H2,12,16)(H,17,18)(H3,13,14,15) INCHIAUX=LGPHIDUUYMNPKR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349550 SCANS=6523 51.477879 157754.140625 53.576771 171782.484375 60.056492 1214528.75 64.553146 156478.84375 70.062668 228002.75 70.065887 2537242.5 72.081383 456854.1875 83.190514 148694.8125 92.552513 410387.21875 96.081833 179251.765625 97.076393 602212.8125 98.060661 202869.46875 98.090431 350001.75 98.096893 9961281.0 103.086922 517755.0 112.08725 2829685.5 113.071136 536404.1875 114.094933 340439.09375 114.102859 6070187.5 116.070877 2201956.25 130.08815 371335.625 130.097488 5110395.5 131.128662 270830.46875 140.081573 459131.71875 140.118149 1035025.875 141.102295 2940023.5 142.086243 17722904.0 150.47049 170483.71875 155.117264 386388.15625 157.108307 308576.75 157.134415 343648.03125 157.144669 7670413.5 158.078903 219987.453125 158.092346 7952986.5 158.101913 208509.484375 159.050919 305580.625 162.408417 200222.015625 173.109024 161465.65625 175.103104 443723.15625 175.118866 17204228.0 175.134979 355511.15625 184.108459 1475223.875 187.707581 172226.296875 200.138779 223474.765625 201.118744 287633.90625 201.136658 3864389.0 214.166061 1181865.25 216.182114 441310.96875 218.15152 211272.328125 219.082458 725516.875 226.118118 1135081.875 242.161774 1244655.25 243.144821 1491069.625 260.171478 49168356.0 260.228027 314437.21875 279.829803 219741.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349551 PEPMASS=282.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H21N5O3/c1-6(5-8(12)16)15-10(13)14-4-2-3-7(11)9(17)18/h6-7H,2-5,11H2,1H3,(H2,12,16)(H,17,18)(H3,13,14,15) INCHIAUX=LGPHIDUUYMNPKR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349551 SCANS=6524 60.12962 39658.222656 62.092751 35652.050781 92.0476 75020.570312 92.548279 67369.757812 92.553886 137846.03125 99.492599 37427.554688 108.755943 45914.199219 110.285454 42656.476562 125.068443 158768.1875 133.101135 158882.84375 136.037445 237639.453125 136.045715 45324.476562 137.068832 184152.921875 137.104782 280630.84375 138.052719 195768.0 162.063736 1213265.75 162.100266 168989.71875 163.083847 716473.375 164.067963 809052.9375 178.058563 84175.742188 179.090698 701616.9375 179.126587 948803.5 180.074265 1955051.25 180.090576 63803.453125 181.094925 64318.9375 197.101181 499581.625 205.106171 567670.625 206.089645 259282.703125 214.00621 1155395.625 222.121185 11775533.0 223.104218 689744.0 223.116882 810616.9375 223.163147 44943.386719 240.131668 175338.28125 264.142883 8277147.5 264.201965 54272.472656 265.126892 288035.875 281.993622 52253.808594 282.153473 4015018.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349552 PEPMASS=218.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C8H15N3O4/c1-4(2-6(9)12)11-5(8(14)15)3-7(10)13/h4-5,11H,2-3H2,1H3,(H2,9,12)(H2,10,13)(H,14,15) INCHIAUX=FDGATMNWHYOSTA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349552 SCANS=6525 53.468941 15582.235352 54.999199 18310.070312 56.050301 42767.34375 65.534813 14656.135742 70.065918 46088.164062 86.060516 60743.648438 87.055733 167843.203125 92.551537 27575.814453 96.044861 53065.578125 98.060387 248266.4375 100.039612 320092.71875 110.761276 18287.691406 112.88826 22402.384766 113.071198 529891.0 114.055107 512556.90625 121.752937 19138.306641 131.081665 72738.914062 138.270721 20814.121094 141.065979 65546.140625 142.049805 2861240.75 148.167236 19059.054688 155.081238 420700.90625 156.065384 31568.681641 159.0495 71644.34375 159.076324 12609724.0 160.060745 114232.914062 172.10733 154871.75 172.119019 17636.083984 173.090988 23759.384766 184.060211 86397.296875 201.086853 67054.289062 211.664261 22469.546875 218.113251 1188382.75 225.295898 25289.777344 236.990524 21862.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016349553 PEPMASS=240.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C8H15N3O4/c1-4(2-6(9)12)11-5(8(14)15)3-7(10)13/h4-5,11H,2-3H2,1H3,(H2,9,12)(H2,10,13)(H,14,15) INCHIAUX=FDGATMNWHYOSTA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349553 SCANS=6526 56.43351 35422.410156 63.5536 34377.203125 69.145554 36283.457031 71.284882 39022.984375 92.548279 58666.734375 92.55365 122545.632812 105.530342 45352.15625 108.042389 64979.964844 111.053047 125240.804688 120.83889 49542.847656 120.989479 102575.28125 123.880493 41995.308594 125.059319 69145.640625 125.068657 1607244.75 125.076393 26657.396484 137.068466 2202901.0 138.016129 1289786.875 151.084106 6266427.5 151.28688 48169.105469 155.042557 1094999.875 179.078659 164836.109375 181.058121 3761882.0 195.07309 46436.695312 223.068726 875643.8125 240.095169 11049930.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349554 PEPMASS=219.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C8H14N2O5/c1-4(2-6(9)11)10-5(8(14)15)3-7(12)13/h4-5,10H,2-3H2,1H3,(H2,9,11)(H,12,13)(H,14,15) INCHIAUX=FKGHEJRBUPPUPH-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349554 SCANS=6527 52.19595 10791.112305 62.982719 31583.546875 65.109833 14516.964844 70.066254 25132.214844 79.090919 15366.918945 86.060867 19771.564453 86.993851 30680.777344 88.039757 72198.28125 90.188499 15198.865234 92.553452 28244.03125 96.045349 20136.238281 100.039642 171123.875 102.863586 14505.842773 103.08699 19698.873047 114.05526 625996.9375 116.071037 44499.789062 117.074364 48927.300781 119.037201 13730.944336 120.847763 17598.886719 132.065903 20320.439453 141.102219 27870.173828 142.049896 1558849.5 142.086487 40400.074219 142.105743 90249.960938 143.089966 98051.875 152.303299 15473.098633 155.081421 94056.6875 156.066025 19866.369141 159.050507 893088.0625 159.064194 18916.630859 159.077209 21113.742188 159.112518 22246.955078 160.060394 5421674.5 160.11644 86299.8125 167.660751 17516.716797 173.091736 63374.0 177.06102 547642.75 197.409927 18687.886719 201.141129 19567.244141 202.055832 73145.351562 213.872818 17218.097656 219.08194 1632155.125 219.120193 55083.410156 219.150803 71721.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016349555 PEPMASS=232.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-5(4-8(11)14)12-6(9(15)16)2-3-7(10)13/h5-6,12H,2-4H2,1H3,(H2,10,13)(H2,11,14)(H,15,16) INCHIAUX=XKNYBJINXPCVBE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349555 SCANS=6528 57.7355 22764.201172 57.904732 20178.125 66.914482 23016.423828 67.430161 24653.824219 69.034233 46693.058594 82.065842 36029.941406 84.044998 593462.5625 92.549362 43914.292969 92.554947 52467.152344 103.086998 365732.21875 103.093498 46510.554688 110.060204 115941.304688 127.086861 312351.0 128.070786 260051.203125 129.065887 62919.871094 130.049896 921743.5625 130.085251 23150.394531 136.631821 22619.283203 144.92717 25148.140625 152.070267 99639.898438 153.242706 24353.607422 156.065369 5737716.0 156.100082 151212.109375 164.193726 27177.806641 169.096741 45655.917969 173.061172 34606.332031 173.09201 7403512.0 173.122864 31028.921875 186.123535 104293.484375 187.107712 69887.4375 198.075958 1175963.875 214.118546 83668.625 215.102921 77304.554688 232.129089 1368063.875 232.165649 56054.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016349556 PEPMASS=232.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-5(4-8(11)14)12-6(9(15)16)2-3-7(10)13/h5-6,12H,2-4H2,1H3,(H2,10,13)(H2,11,14)(H,15,16) INCHIAUX=XKNYBJINXPCVBE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349556 SCANS=6529 57.337231 1543.970093 58.482239 1739.907349 64.112137 1881.985596 80.708817 1698.969971 86.060516 5227.29834 87.055603 2482.455566 92.54966 1974.209961 96.945831 1736.305176 101.87999 1893.946411 113.023514 5368.553711 113.071129 10425.692383 114.055222 6922.09375 128.070679 104519.421875 128.080597 2665.821289 133.100754 2725.203369 141.065506 2700.180664 145.097153 2393.533203 151.812683 2031.65564 155.081207 4500.314453 155.11734 2001.65332 156.065338 47354.664062 171.149475 5154.939453 172.108109 2472.030029 172.152283 6523.776855 173.092026 361945.25 173.155319 13212.813477 174.075531 3528.684814 232.128922 33020.6875 232.191269 6183.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016349557 PEPMASS=232.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-5(4-8(11)14)12-6(9(15)16)2-3-7(10)13/h5-6,12H,2-4H2,1H3,(H2,10,13)(H2,11,14)(H,15,16) INCHIAUX=XKNYBJINXPCVBE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349557 SCANS=6530 54.035042 2033.184326 57.80162 1809.738281 70.02948 2694.845947 70.066528 1893.766479 86.060593 10539.104492 86.096977 17341.832031 87.055878 6762.650391 87.095093 2106.77002 87.100456 14821.046875 92.549393 4593.838379 92.554497 3157.905762 96.044724 3091.648926 102.055313 4031.071533 106.606773 1964.827881 112.111938 2543.609131 113.023666 17244.439453 113.071297 31861.392578 114.055206 18274.1875 115.086388 2822.523682 118.086456 5010.035645 119.089531 3689.183838 121.795219 1903.783813 128.070679 326015.8125 129.102325 12026.251953 130.105545 10793.837891 133.101593 2268.359375 136.07283 2187.518066 141.06546 6323.072754 145.096893 5752.26123 155.081512 23854.828125 155.117523 12128.454102 156.065338 138112.03125 161.436401 2454.27002 170.082047 2540.845703 171.149216 14481.298828 172.107468 7918.163086 172.153519 11120.28125 173.09201 1030793.9375 173.124252 9530.477539 173.155609 24831.611328 174.075928 12121.009766 175.107361 3442.10376 176.110626 7104.475586 196.118881 2013.008545 198.075821 4709.643066 232.129013 82384.085938 232.17244 31541.876953 232.192444 6099.984375 247.544907 1922.881348 END IONS BEGIN IONS TITLE=CCMSLIB00016349558 PEPMASS=254.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H17N3O4/c1-5(4-8(11)14)12-6(9(15)16)2-3-7(10)13/h5-6,12H,2-4H2,1H3,(H2,10,13)(H2,11,14)(H,15,16) INCHIAUX=XKNYBJINXPCVBE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349558 SCANS=6531 53.907051 26424.470703 55.95779 27644.857422 59.680561 30020.154297 67.509972 33172.277344 92.551018 39594.136719 100.347343 38104.996094 108.042488 55562.644531 124.036957 541289.9375 125.068817 192128.125 133.101089 67616.03125 141.042084 38893.382812 151.047836 1504553.0 151.084152 2337127.5 152.031799 1073676.75 159.410233 35339.441406 169.058273 942760.375 171.144379 34629.617188 189.912521 31326.478516 192.063431 176591.65625 193.095276 71434.1875 195.07399 3410280.25 209.089401 416011.84375 210.371292 35737.914062 220.057968 145572.40625 236.099792 681824.3125 237.084198 1906104.0 254.110809 8319803.5 254.14183 74422.148438 254.153625 86186.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016349559 PEPMASS=161.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(=O)O INCHI=InChI=1S/C6H12N2O3/c1-4(2-5(7)9)8-3-6(10)11/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11) INCHIAUX=LEKCODYDTDBTIZ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349559 SCANS=6532 50.011501 33488.941406 56.050331 1317278.75 57.862591 40618.0625 60.045212 251907.1875 74.060753 327752.4375 76.078743 40118.089844 78.209343 40751.386719 81.256104 37951.683594 84.243301 38186.796875 86.060249 80998.445312 92.550873 123078.171875 102.037369 59137.324219 102.041412 166529.109375 102.055344 24968232.0 102.066437 134505.703125 102.069397 172312.65625 110.753326 39584.886719 112.404137 44950.203125 115.086853 205571.28125 144.065659 73255.953125 161.091873 1434007.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349560 PEPMASS=183.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(=O)O INCHI=InChI=1S/C6H12N2O3/c1-4(2-5(7)9)8-3-6(10)11/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11) INCHIAUX=LEKCODYDTDBTIZ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349560 SCANS=6533 53.792351 6494.210938 61.260269 8442.638672 73.237061 9143.918945 82.026772 16240.827148 92.549744 30208.582031 92.555733 20727.15625 98.021553 66135.3125 101.694427 9404.619141 108.042297 154581.921875 124.037033 4276109.5 124.055588 29079.089844 125.068443 34493.480469 125.787491 8889.338867 128.828796 10236.130859 137.079437 64134.074219 142.047394 28408.275391 145.687347 8652.267578 166.045853 14906.049805 166.05777 30282.880859 179.209702 9146.250977 183.040268 21706.798828 183.073929 3145996.0 193.589249 10587.379883 END IONS BEGIN IONS TITLE=CCMSLIB00016349561 PEPMASS=260.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H21N3O4/c1-6(2)10(11(17)18)14-9(16)5-13-7(3)4-8(12)15/h6-7,10,13H,4-5H2,1-3H3,(H2,12,15)(H,14,16)(H,17,18)/t7?,10-/m0/s1 INCHIAUX=HISOMWBDDXGYQM-MHPPCMCBSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349561 SCANS=6534 50.280231 23643.724609 56.050629 223839.046875 72.08149 185071.140625 84.081573 34443.816406 92.179237 25860.361328 92.549507 82353.640625 98.0606 139704.0625 98.096947 263943.5 101.246338 24541.148438 102.055634 34816.765625 111.922287 23765.0 115.086853 577953.5 118.086517 249005.359375 124.894432 26698.246094 126.054909 104787.835938 129.102295 71753.03125 144.10199 227457.0 155.117783 8082067.5 158.096802 39068.617188 163.680038 26595.246094 166.706375 24622.818359 175.10762 103505.375 183.112961 344413.9375 201.085022 107256.023438 201.12326 17768216.0 201.153488 77246.523438 201.162552 116521.984375 201.196487 40701.652344 202.125854 31996.333984 214.154648 132639.578125 260.091949 61234.339844 260.160309 2961419.5 260.204071 48311.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016349562 PEPMASS=260.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H21N3O4/c1-6(2)10(11(17)18)14-9(16)5-13-7(3)4-8(12)15/h6-7,10,13H,4-5H2,1-3H3,(H2,12,15)(H,14,16)(H,17,18)/t7?,10-/m0/s1 INCHIAUX=HISOMWBDDXGYQM-MHPPCMCBSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349562 SCANS=6535 50.280182 597973.125 52.965031 195291.28125 53.463089 196612.921875 56.047798 329910.3125 56.050179 3979261.5 58.066151 275113.71875 72.081444 3824481.0 74.690804 253141.578125 84.044983 330461.6875 84.081429 878772.9375 86.060539 673312.125 91.99221 261277.59375 92.549301 620853.25 92.554413 474420.9375 95.16539 270747.03125 97.010117 250650.09375 98.060532 3080292.5 98.096916 5400313.0 101.487503 295226.5625 102.055283 647047.9375 110.096367 279586.3125 115.086838 10324279.0 118.086456 4558987.5 118.094231 519924.625 124.360291 242038.09375 126.055267 1555095.0 127.122467 330324.15625 129.102325 834435.625 134.206848 332411.1875 137.107025 441782.84375 144.101868 3486132.25 155.117767 154387568.0 155.14447 1156296.0 157.096664 364149.90625 175.10788 1196753.875 183.112778 5905031.5 195.979248 263434.03125 197.128693 414909.71875 201.084457 1627483.875 201.123245 290556512.0 201.162567 1953591.875 214.155228 1520727.625 225.123154 434055.25 242.209549 292027.9375 243.133057 860731.0625 260.160217 43565400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349563 PEPMASS=260.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_acetoacetamide (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H21N3O4/c1-6(2)10(11(17)18)14-9(16)5-13-7(3)4-8(12)15/h6-7,10,13H,4-5H2,1-3H3,(H2,12,15)(H,14,16)(H,17,18)/t7?,10-/m0/s1 INCHIAUX=HISOMWBDDXGYQM-MHPPCMCBSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349563 SCANS=6536 50.280128 47010.453125 51.931271 29463.255859 56.047829 42046.039062 56.05022 490126.34375 57.058441 43556.386719 59.513329 34683.472656 69.033997 43596.289062 72.081429 316318.4375 84.081306 62413.984375 86.060371 101641.890625 92.552643 189543.046875 98.060501 272591.625 98.096741 541933.8125 102.055443 93279.03125 103.457817 43140.363281 115.07901 79857.765625 115.086807 1105745.5 118.086403 461048.9375 123.264877 54962.160156 124.281227 41287.292969 125.939201 43129.488281 126.055061 158534.203125 127.921478 40652.34375 129.102249 189116.65625 144.101929 379393.4375 155.091904 68088.234375 155.117767 15315789.0 160.07547 64948.402344 170.849686 45636.054688 175.107697 125503.703125 183.112671 573410.875 197.127731 53665.386719 200.778152 53185.339844 201.084488 210031.546875 201.123245 29621102.0 202.087357 80430.46875 214.155029 120181.851562 243.134857 99675.804688 260.160339 4704219.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349564 PEPMASS=241.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C10H16N4O3/c1-6(2-9(11)15)14-8(10(16)17)3-7-4-12-5-13-7/h4-6,8,14H,2-3H2,1H3,(H2,11,15)(H,12,13)(H,16,17) INCHIAUX=WOHKUQSGDBODBG-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349564 SCANS=6537 53.451149 27611.201172 56.110851 25446.542969 56.136509 30409.296875 62.02264 31070.414062 62.64006 27758.289062 68.51355 31976.8125 86.0606 51074.363281 89.183098 29927.830078 90.97718 939196.3125 92.548523 60500.289062 92.554153 75015.554688 95.060837 1473347.75 104.992706 1096023.625 109.064201 33119.589844 110.071678 384827.5625 115.959518 31265.714844 136.087036 1030244.125 138.080551 70578.054688 138.102539 10133106.0 156.076645 1322241.625 158.964447 79266.5 172.97966 254752.046875 178.097061 52693.375 182.045364 31398.396484 182.092346 6519695.0 195.1241 1317780.375 224.102341 147031.015625 241.07872 46595.546875 241.103729 44381.933594 241.129333 2822481.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349565 PEPMASS=241.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C10H16N4O3/c1-6(2-9(11)15)14-8(10(16)17)3-7-4-12-5-13-7/h4-6,8,14H,2-3H2,1H3,(H2,11,15)(H,12,13)(H,16,17) INCHIAUX=WOHKUQSGDBODBG-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349565 SCANS=6538 54.027699 1409.600952 60.149269 1469.977051 74.49604 1718.165161 83.203598 1589.609009 83.353256 1872.728271 92.553963 3076.009033 105.059723 7756.254395 126.053192 2938.759766 131.073975 1873.945068 132.062408 1616.169678 132.070312 85849.757812 132.080124 3594.503418 138.052567 6777.235352 150.054794 4527.19043 150.091339 108048.046875 157.133575 18540.708984 162.0616 1824.272705 167.241211 2183.166992 168.065445 32057.587891 181.114685 9815.895508 182.081039 48027.378906 186.754868 2290.009521 192.065643 2234.138672 209.091248 2773.352295 210.141006 6483.258301 224.147156 4687.786133 241.114029 31129.652344 241.135178 9820.228516 241.159927 3098.731445 241.201828 2107.334717 END IONS BEGIN IONS TITLE=CCMSLIB00016349566 PEPMASS=263.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C10H16N4O3/c1-6(2-9(11)15)14-8(10(16)17)3-7-4-12-5-13-7/h4-6,8,14H,2-3H2,1H3,(H2,11,15)(H,12,13)(H,16,17) INCHIAUX=WOHKUQSGDBODBG-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349566 SCANS=6539 59.826309 21374.328125 74.647659 21685.582031 79.157333 24859.666016 90.951607 27178.234375 125.06871 472831.1875 133.037277 359882.15625 134.069382 119977.046875 137.06839 59417.074219 141.492462 25525.214844 153.550415 26423.451172 160.084473 3171425.5 160.094666 54681.070312 160.098343 54906.636719 160.981812 47002.523438 178.05867 1484513.0 178.074814 31488.037109 178.094467 292253.40625 181.058212 74063.46875 199.095001 52702.613281 201.110901 81545.789062 202.095154 194987.71875 203.040649 130391.429688 203.076492 49229.640625 204.074356 3911939.25 204.095169 42632.039062 217.10611 112560.960938 218.089966 149121.34375 225.676712 29502.576172 245.100998 80585.953125 246.085693 42291.648438 261.141663 24583.181641 263.064362 138511.046875 263.111328 9266821.0 263.169922 78863.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016349567 PEPMASS=203.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@H]1CCSC1=O INCHI=InChI=1S/C8H14N2O2S/c1-5(4-7(9)11)10-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H2,9,11)/t5?,6-/m0/s1 INCHIAUX=IIJDEUCKEWOKCK-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349567 SCANS=6540 56.05035 761605.0 60.045391 255634.203125 70.065857 532792.5 73.006897 232576.6875 73.011223 315180.9375 82.667633 208470.546875 86.441856 246966.78125 92.547493 263272.1875 92.553108 550345.0 99.026756 677751.9375 116.053093 78101576.0 124.075798 511931.875 126.037643 273674.875 141.102234 4991366.5 144.024399 1264505.0 144.047745 164974880.0 144.06636 850291.625 144.071396 1148036.375 158.063614 294164.5625 166.912109 272296.375 175.08989 10219368.0 186.057816 782040.25 203.084763 15372261.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349568 PEPMASS=203.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@H]1CCSC1=O INCHI=InChI=1S/C8H14N2O2S/c1-5(4-7(9)11)10-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H2,9,11)/t5?,6-/m0/s1 INCHIAUX=IIJDEUCKEWOKCK-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349568 SCANS=6541 56.050411 579834.9375 60.045219 377642.1875 60.992809 133442.875 70.065842 864953.4375 73.011559 605815.375 86.060371 162710.171875 86.09697 277239.25 92.551468 437778.0625 99.026649 357287.8125 112.07634 719574.0625 116.053108 62654172.0 116.069893 377610.4375 122.385803 160264.4375 124.075844 294552.59375 126.127121 175251.28125 128.107147 595155.0 129.102112 548861.9375 141.102356 2962739.25 144.024094 899476.5625 144.028931 647840.6875 144.04776 122086240.0 144.066635 705464.8125 144.071136 760033.5 144.101807 12744999.0 158.063568 154421.5 175.089874 5541053.5 185.164856 732119.4375 186.058212 580113.25 203.084778 13603474.0 203.138397 1167876.375 203.175232 2197237.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349569 PEPMASS=225.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N[C@H]1CCSC1=O INCHI=InChI=1S/C8H14N2O2S/c1-5(4-7(9)11)10-6-2-3-13-8(6)12/h5-6,10H,2-4H2,1H3,(H2,9,11)/t5?,6-/m0/s1 INCHIAUX=IIJDEUCKEWOKCK-GDVGLLTNSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349569 SCANS=6542 52.48547 18547.488281 56.278999 18958.443359 58.066021 2354013.75 58.068661 43286.09375 58.070431 30771.9375 60.38612 19774.84375 67.939697 17834.767578 70.695709 22308.078125 79.032097 21182.033203 83.18763 18214.167969 83.668182 18570.681641 83.810562 21853.300781 92.552223 55477.671875 97.050941 20843.691406 104.788673 22195.167969 122.068047 26079.601562 124.075706 75846.703125 126.055008 189856.671875 151.038895 287782.34375 151.083679 151416.828125 154.966064 23604.628906 165.090714 23619.423828 166.029724 95962.867188 166.085022 26681.644531 168.06543 692224.0625 197.071686 264177.03125 225.007858 37356.105469 225.021774 56087.175781 225.06665 11235679.0 225.104218 41803.441406 225.122803 948039.1875 225.16629 47072.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016349570 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-4-6(2)9(10(14)15)12-7(3)5-8(11)13/h6-7,9,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15)/t6-,7?,9-/m0/s1 INCHIAUX=GFPBOLWFTGCZRJ-LXZQMHNESA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349570 SCANS=6543 55.51725 28860.769531 59.320419 38786.371094 69.070717 86345.664062 72.081238 96368.703125 86.097054 559962.375 92.552849 91167.226562 102.055298 47588.414062 112.056549 116725.820312 112.06398 42900.410156 112.112381 4816524.0 112.11837 89084.109375 130.122726 1353564.875 130.132385 60246.183594 154.122589 99079.320312 156.082687 143720.078125 158.091293 121298.1875 158.096527 131166.734375 158.117462 24616278.0 158.144287 130925.054688 171.149017 1934183.25 198.495163 40102.800781 217.15451 2986523.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349571 PEPMASS=239.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-4-6(2)9(10(14)15)12-7(3)5-8(11)13/h6-7,9,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15)/t6-,7?,9-/m0/s1 INCHIAUX=GFPBOLWFTGCZRJ-LXZQMHNESA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349571 SCANS=6544 51.34893 7934.751953 76.813797 9054.768555 78.326233 8782.21582 87.840607 8069.421875 92.552147 37136.027344 93.770752 7796.665039 108.04229 14133.244141 119.464844 10539.674805 122.759857 9493.317383 125.059273 13755.454102 125.068611 369647.625 136.357941 9682.524414 155.251373 8384.669922 180.099365 1061344.875 214.85759 9755.073242 221.125946 9843.540039 239.136398 1150814.75 250.612579 10318.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016349572 PEPMASS=232.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCC(N)C(=O)O INCHI=InChI=1S/C10H21N3O3/c1-7(6-9(12)14)13-5-3-2-4-8(11)10(15)16/h7-8,13H,2-6,11H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=MYTZRUACYTXOOQ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349572 SCANS=6545 50.654751 31735.0625 58.288929 27848.222656 59.991501 28375.603516 82.512337 33112.375 84.081444 2238897.5 84.085487 27726.492188 86.097038 450072.46875 89.39875 33583.960938 92.552727 33871.207031 103.087097 281616.15625 110.096771 137593.375 112.104439 55826.972656 112.112457 1891209.375 127.122971 111436.460938 128.070801 472338.96875 128.107224 133012.078125 130.076904 70511.421875 130.086349 1065503.875 130.09613 56650.058594 147.112732 117168.273438 149.836807 27601.228516 155.117905 881012.5 156.101944 6770064.0 164.029526 120199.945312 169.133713 101271.335938 173.128479 8217186.5 191.076477 251137.578125 191.106247 29847.746094 196.202621 28696.839844 214.154892 266266.78125 215.139023 164904.859375 232.165451 4377741.5 237.347748 34445.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016349573 PEPMASS=254.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCCC(N)C(=O)O INCHI=InChI=1S/C10H21N3O3/c1-7(6-9(12)14)13-5-3-2-4-8(11)10(15)16/h7-8,13H,2-6,11H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=MYTZRUACYTXOOQ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349573 SCANS=6546 54.470852 12346.925781 58.662418 14144.939453 62.253189 12215.930664 62.43782 12640.80957 63.53635 19487.392578 73.368263 13451.188477 82.698303 11995.117188 92.553284 27204.164062 108.041893 34324.363281 113.241669 15786.674805 113.300194 15677.302734 125.059334 21138.646484 125.06868 438992.65625 125.075706 9980.939453 134.093994 81890.65625 150.052582 162061.125 151.120422 150036.078125 152.06813 226907.640625 169.094681 197934.0 178.083786 791866.375 178.099731 35621.554688 178.812714 13862.811523 179.244766 15084.938477 184.146957 13876.484375 195.110428 2273602.0 198.613571 15588.861328 209.126526 15261.274414 236.13678 69353.101562 237.121033 49296.285156 254.147263 4689214.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349574 PEPMASS=232.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C10H21N3O3/c1-7(6-9(12)14)13-8(10(15)16)4-2-3-5-11/h7-8,13H,2-6,11H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=MOHBALHJKQEVHJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349574 SCANS=6547 50.654751 31735.0625 58.288929 27848.222656 59.991501 28375.603516 82.512337 33112.375 84.081444 2238897.5 84.085487 27726.492188 86.097038 450072.46875 89.39875 33583.960938 92.552727 33871.207031 103.087097 281616.15625 110.096771 137593.375 112.104439 55826.972656 112.112457 1891209.375 127.122971 111436.460938 128.070801 472338.96875 128.107224 133012.078125 130.076904 70511.421875 130.086349 1065503.875 130.09613 56650.058594 147.112732 117168.273438 149.836807 27601.228516 155.117905 881012.5 156.101944 6770064.0 164.029526 120199.945312 169.133713 101271.335938 173.128479 8217186.5 191.076477 251137.578125 191.106247 29847.746094 196.202621 28696.839844 214.154892 266266.78125 215.139023 164904.859375 232.165451 4377741.5 237.347748 34445.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016349575 PEPMASS=254.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C10H21N3O3/c1-7(6-9(12)14)13-8(10(15)16)4-2-3-5-11/h7-8,13H,2-6,11H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=MOHBALHJKQEVHJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349575 SCANS=6548 54.470852 12346.925781 58.662418 14144.939453 62.253189 12215.930664 62.43782 12640.80957 63.53635 19487.392578 73.368263 13451.188477 82.698303 11995.117188 92.553284 27204.164062 108.041893 34324.363281 113.241669 15786.674805 113.300194 15677.302734 125.059334 21138.646484 125.06868 438992.65625 125.075706 9980.939453 134.093994 81890.65625 150.052582 162061.125 151.120422 150036.078125 152.06813 226907.640625 169.094681 197934.0 178.083786 791866.375 178.099731 35621.554688 178.812714 13862.811523 179.244766 15084.938477 184.146957 13876.484375 195.110428 2273602.0 198.613571 15588.861328 209.126526 15261.274414 236.13678 69353.101562 237.121033 49296.285156 254.147263 4689214.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349576 PEPMASS=235.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3S/c1-6(5-8(10)12)11-7(9(13)14)3-4-15-2/h6-7,11H,3-5H2,1-2H3,(H2,10,12)(H,13,14)/t6?,7-/m0/s1 INCHIAUX=WDIJFUNXVNICRW-MLWJPKLSSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349576 SCANS=6549 56.050339 2797377.5 59.049801 2249130.5 70.065773 3394233.75 73.011383 4846837.5 73.43248 1318162.625 75.027031 17719642.0 88.039726 3035451.0 89.751183 1437619.75 90.03772 22635276.0 92.553589 2749868.5 99.026627 1808460.375 114.055283 44574048.0 116.053101 128724240.0 116.05986 1179239.0 116.070587 23802996.0 116.222969 1256783.125 117.03717 2633697.75 124.075401 1501630.75 141.101898 11469719.0 142.085709 2832189.75 144.047714 47794880.0 148.078644 6174833.0 158.063309 134346160.0 159.047531 3554887.5 175.090027 13944025.0 176.042297 4249598.0 176.073883 787495232.0 176.098251 4105794.0 176.105713 5664195.0 176.124313 1626467.125 200.074753 1548579.0 200.570053 1520466.0 233.588745 1482845.25 235.086975 2187675.0 235.11087 69471976.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349577 PEPMASS=257.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3S/c1-6(5-8(10)12)11-7(9(13)14)3-4-15-2/h6-7,11H,3-5H2,1-2H3,(H2,10,12)(H,13,14)/t6?,7-/m0/s1 INCHIAUX=WDIJFUNXVNICRW-MLWJPKLSSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349577 SCANS=6550 51.316391 28617.824219 56.187408 34263.960938 64.272568 44338.472656 75.909897 38106.703125 81.347992 37702.40625 92.553223 96520.8125 92.872276 38224.710938 123.89035 42617.453125 136.315125 44628.164062 198.055756 308921.6875 225.066406 527319.9375 257.036896 130510.375 257.092804 17004824.0 257.149017 128774.65625 265.337372 42708.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016349578 PEPMASS=218.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCN)C(=O)O INCHI=InChI=1S/C9H19N3O3/c1-6(5-8(11)13)12-7(9(14)15)3-2-4-10/h6-7,12H,2-5,10H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=AHGFQUSCHCSWIY-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349578 SCANS=6551 50.455742 18238.140625 51.288181 19469.757812 65.407043 22104.300781 70.065903 727909.75 72.081459 67678.742188 86.060783 51570.449219 92.548553 55847.886719 92.554153 52619.160156 96.081306 48807.109375 98.09697 135697.15625 103.08699 967619.5625 103.093948 24233.080078 114.091522 69178.453125 115.086769 143025.09375 116.070877 2983359.75 120.00322 134106.53125 126.793053 25629.955078 126.84874 24401.191406 141.102188 3657404.5 142.086273 4566148.5 144.40834 25303.470703 150.002396 47822.742188 150.013626 640244.875 155.118195 28159.498047 159.112762 4033080.5 165.102066 41250.480469 177.024826 80195.335938 177.061371 144358.375 183.112823 293995.21875 195.377213 25266.095703 200.139389 863253.5625 201.123398 183679.96875 218.14975 2291829.75 220.069839 26888.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016349579 PEPMASS=240.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CCCN)C(=O)O INCHI=InChI=1S/C9H19N3O3/c1-6(5-8(11)13)12-7(9(14)15)3-2-4-10/h6-7,12H,2-5,10H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=AHGFQUSCHCSWIY-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349579 SCANS=6552 53.20668 10190.519531 75.66346 10395.417969 92.548958 16455.082031 92.553711 19817.896484 96.526291 13147.301758 101.745033 13487.357422 108.042068 15927.208984 111.201317 12168.775391 120.078407 95907.15625 125.059143 17604.541016 125.068703 727083.5 125.075592 8012.202148 137.068604 26790.136719 137.105118 22836.380859 138.05249 675684.8125 138.063232 29448.054688 155.078644 60566.554688 163.083954 28256.152344 164.068085 1073953.0 181.059052 18133.804688 181.094574 902425.875 222.121231 355317.5625 223.105118 299305.84375 240.10498 19154.962891 240.131607 2460046.25 245.718109 15115.079102 END IONS BEGIN IONS TITLE=CCMSLIB00016349580 PEPMASS=218.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_acetoacetamide (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H19N3O3/c1-6(5-8(11)13)12-4-2-3-7(10)9(14)15/h6-7,12H,2-5,10H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=URKARZRGBOTOKP-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349580 SCANS=6553 50.455742 18238.140625 51.288181 19469.757812 65.407043 22104.300781 70.065903 727909.75 72.081459 67678.742188 86.060783 51570.449219 92.548553 55847.886719 92.554153 52619.160156 96.081306 48807.109375 98.09697 135697.15625 103.08699 967619.5625 103.093948 24233.080078 114.091522 69178.453125 115.086769 143025.09375 116.070877 2983359.75 120.00322 134106.53125 126.793053 25629.955078 126.84874 24401.191406 141.102188 3657404.5 142.086273 4566148.5 144.40834 25303.470703 150.002396 47822.742188 150.013626 640244.875 155.118195 28159.498047 159.112762 4033080.5 165.102066 41250.480469 177.024826 80195.335938 177.061371 144358.375 183.112823 293995.21875 195.377213 25266.095703 200.139389 863253.5625 201.123398 183679.96875 218.14975 2291829.75 220.069839 26888.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016349581 PEPMASS=240.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_acetoacetamide (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H19N3O3/c1-6(5-8(11)13)12-4-2-3-7(10)9(14)15/h6-7,12H,2-5,10H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=URKARZRGBOTOKP-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349581 SCANS=6554 53.20668 10190.519531 75.66346 10395.417969 92.548958 16455.082031 92.553711 19817.896484 96.526291 13147.301758 101.745033 13487.357422 108.042068 15927.208984 111.201317 12168.775391 120.078407 95907.15625 125.059143 17604.541016 125.068703 727083.5 125.075592 8012.202148 137.068604 26790.136719 137.105118 22836.380859 138.05249 675684.8125 138.063232 29448.054688 155.078644 60566.554688 163.083954 28256.152344 164.068085 1073953.0 181.059052 18133.804688 181.094574 902425.875 222.121231 355317.5625 223.105118 299305.84375 240.10498 19154.962891 240.131607 2460046.25 245.718109 15115.079102 END IONS BEGIN IONS TITLE=CCMSLIB00016349582 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c1-9(7-12(14)16)15-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=LEXCFMYACXMHNU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349582 SCANS=6555 53.235958 1721.731934 56.566898 1726.439331 74.56752 1780.010864 91.054977 4827.220215 92.548553 2679.865967 92.553513 3349.694092 103.05455 3104.391602 105.069893 4341.862793 107.049568 2188.04126 118.065086 2238.104492 120.081017 70473.429688 129.069962 4155.95459 131.049225 11087.542969 133.101379 3181.636963 134.105026 2664.454102 146.059113 2791.470703 146.096344 486896.375 149.059677 4341.460938 150.054565 5001.293457 151.058105 3857.7854 164.107162 34125.863281 176.096909 3335.983887 188.10672 5768.599609 192.066238 8028.48584 192.072891 9208.107422 192.101746 1307694.875 192.137878 10026.921875 193.014786 2259.41333 205.133347 55999.941406 212.872421 2150.894531 234.095093 4326.853027 240.91391 2425.115723 251.100143 3747.929932 251.138565 172494.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016349583 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c1-9(7-12(14)16)15-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=LEXCFMYACXMHNU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349583 SCANS=6556 58.646332 1739.45874 59.314289 1779.100708 59.99295 1666.183228 70.066299 2026.327271 77.703613 2043.792603 78.223251 1972.997314 84.045143 3593.983887 87.124168 2093.869629 88.076309 2643.027832 88.172707 2038.017822 91.054916 2836.198486 92.469467 1951.365723 92.553047 2660.17041 101.071457 15686.685547 105.070396 2385.838135 116.070793 2291.551514 117.335587 2222.084717 118.065437 3030.028564 120.072388 3692.37085 120.080994 63594.609375 127.034721 2114.515381 129.069427 4393.886719 131.049088 8172.680176 133.101105 6414.520996 134.104431 7201.317871 146.059799 7365.441895 146.096375 407095.3125 149.059113 4447.346191 150.055313 4602.981445 151.038818 26269.451172 151.058029 4126.726562 154.086258 11641.510742 164.107086 27556.101562 174.055893 2904.513428 176.070206 4745.233887 188.106735 7334.70459 192.066788 10110.930664 192.071762 9112.637695 192.101761 1049161.875 192.13797 7797.772461 205.133453 79674.828125 207.110626 2364.637695 210.073563 2783.926758 234.094376 4985.418945 251.138351 119769.46875 251.177704 2918.084717 END IONS BEGIN IONS TITLE=CCMSLIB00016349584 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c1-9(7-12(14)16)15-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=LEXCFMYACXMHNU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349584 SCANS=6557 53.83543 27225.978516 54.99184 27685.904297 59.392422 26672.984375 86.060608 52988.378906 92.549454 69648.320312 105.069962 79400.734375 107.049507 53894.046875 120.080933 1057656.75 129.070007 78910.6875 131.049133 118428.390625 146.096344 7231723.0 149.05983 54445.835938 164.106995 497558.15625 179.389648 36162.628906 184.588074 37370.945312 188.1064 79972.765625 192.065475 154895.5625 192.072647 102311.703125 192.10173 22005022.0 192.137863 184037.109375 205.133438 999722.6875 251.112152 81223.421875 251.138657 2766928.5 270.872314 44704.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016349585 PEPMASS=273.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c1-9(7-12(14)16)15-11(13(17)18)8-10-5-3-2-4-6-10/h2-6,9,11,15H,7-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=LEXCFMYACXMHNU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349585 SCANS=6558 52.812832 9976.56543 57.159328 9100.65918 60.22821 10949.695312 92.552742 12630.367188 97.685173 10492.195312 108.042229 54635.835938 125.05938 17891.708984 125.068687 610376.125 125.076103 10958.832031 129.102203 77936.28125 170.093826 615479.875 170.108505 27908.125 182.066223 41444.191406 188.068329 200144.734375 188.104797 87083.085938 214.083664 3311639.75 228.099228 31957.347656 255.109802 37338.382812 256.094147 14079.492188 268.322083 12476.817383 270.166718 12320.12793 273.120636 4390617.0 273.183258 37428.519531 273.216034 20012.673828 END IONS BEGIN IONS TITLE=CCMSLIB00016349586 PEPMASS=201.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H16N2O3/c1-6(5-8(10)12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=PBWQUEFNXZAKMT-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349586 SCANS=6559 56.029518 1520.998779 56.050369 21433.900391 64.262062 1663.218262 66.289757 1770.394287 72.081543 25112.517578 72.52729 1500.206787 76.268883 1588.270996 84.044937 2182.689697 84.081383 4268.774414 92.551826 6078.993652 98.096947 33808.804688 111.36805 1917.662598 117.069778 1962.744019 118.08651 9151.067383 124.11216 6289.481934 125.071114 2758.253418 126.090683 1776.546997 128.143204 3777.890625 137.107437 2452.863525 141.101974 8188.145508 142.032501 3722.057617 142.069427 2806.956299 142.08638 111743.757812 142.096527 4205.783203 142.105911 14849.304688 142.122604 70967.296875 144.102097 4835.319824 147.016159 3661.380859 155.117813 303791.21875 156.11879 2515.716553 157.713257 1885.453003 180.538055 2437.931885 183.113373 1997.676147 201.102448 6315.006836 201.123383 55881.085938 201.140091 5407.640137 201.159088 31214.730469 201.176682 3590.625488 201.195557 3552.797852 END IONS BEGIN IONS TITLE=CCMSLIB00016349587 PEPMASS=201.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H16N2O3/c1-6(5-8(10)12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=PBWQUEFNXZAKMT-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349587 SCANS=6560 50.541309 9733.246094 54.034649 11235.214844 69.058167 15717.984375 70.065872 133650.328125 92.552887 25123.041016 96.081139 47558.324219 97.088943 14205.53125 114.09153 159401.546875 120.284653 11139.996094 128.718536 9742.839844 142.034546 14085.443359 142.043365 19695.957031 142.062851 122630.296875 142.06813 42692.46875 142.086212 15983989.0 142.104507 112988.25 142.109131 109676.148438 142.115738 37424.871094 142.13443 17239.640625 155.117645 167757.921875 178.991776 10483.99707 201.123199 1283082.375 207.636368 13020.581055 END IONS BEGIN IONS TITLE=CCMSLIB00016349588 PEPMASS=223.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)N1CCCC1C(=O)O INCHI=InChI=1S/C9H16N2O3/c1-6(5-8(10)12)11-4-2-3-7(11)9(13)14/h6-7H,2-5H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=PBWQUEFNXZAKMT-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349588 SCANS=6561 53.158211 11591.03418 92.551743 50210.144531 108.042511 48509.304688 112.317032 17080.222656 120.078682 243612.453125 134.104858 17815.246094 137.100021 21062.611328 138.05249 326682.96875 153.305191 19057.035156 155.11705 24697.740234 164.023849 27246.083984 164.039368 139362.6875 164.068054 19659296.0 164.090454 91092.070312 164.096741 109304.460938 164.105972 116563.734375 177.099655 47587.8125 205.708237 19573.96875 223.061035 25220.861328 223.105072 6013839.5 230.993484 17155.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016349589 PEPMASS=191.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CO)C(=O)O INCHI=InChI=1S/C7H14N2O4/c1-4(2-6(8)11)9-5(3-10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=HUPMXXZCNDAPNU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349589 SCANS=6562 52.267971 14594.178711 58.066021 134997.9375 58.390652 13970.787109 60.04528 84125.53125 78.636742 17521.314453 86.060654 702738.9375 88.039848 1072556.5 92.552887 71283.632812 104.070923 137910.9375 114.055588 21054.46875 132.021744 22260.621094 132.044846 83622.054688 132.049042 65148.800781 132.065536 11505966.0 132.082123 57615.796875 132.086151 92126.414062 132.09201 28932.632812 145.096848 206452.359375 174.075775 20520.072266 191.102509 807198.8125 191.115616 18707.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349590 PEPMASS=213.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(CO)C(=O)O INCHI=InChI=1S/C7H14N2O4/c1-4(2-6(8)11)9-5(3-10)7(12)13/h4-5,9-10H,2-3H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=HUPMXXZCNDAPNU-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349590 SCANS=6563 75.949348 30769.449219 92.047539 103812.46875 92.548424 62640.128906 92.554062 52987.394531 98.02182 91178.367188 108.03553 51364.15625 108.042374 643416.3125 121.073647 268881.84375 122.050652 25232.039062 122.05777 974003.5 124.036957 279397.5625 125.068428 249043.828125 128.03183 223925.578125 129.298065 29727.445312 137.068298 45648.480469 139.283249 35242.816406 147.456329 31340.675781 151.084442 131556.703125 154.047333 6766938.5 155.097336 32791.449219 164.521042 32339.994141 165.063492 140921.84375 167.079514 85859.578125 183.073868 375867.375 195.074127 103694.875 213.08432 8668835.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349591 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)C(C)O INCHI=InChI=1S/C8H16N2O4/c1-4(3-6(9)12)10-7(5(2)11)8(13)14/h4-5,7,10-11H,3H2,1-2H3,(H2,9,12)(H,13,14) INCHIAUX=LLQSTIBZFPYUCR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349591 SCANS=6564 56.050308 320244.34375 65.072456 55278.492188 74.060867 465472.6875 81.418671 53446.503906 82.065887 190914.734375 84.044968 184315.03125 84.08123 105685.492188 86.060753 108361.5 96.241737 49958.121094 100.069473 98162.304688 100.076134 2403214.5 102.055359 8165131.0 118.086418 394475.96875 128.070679 400092.75 133.76326 50540.871094 137.192429 58431.933594 138.788162 50415.339844 141.112335 56515.742188 146.050018 114618.03125 146.081085 44948456.0 146.100327 260596.078125 146.105072 309979.5625 146.111984 114146.375 147.593781 54112.734375 159.112518 520110.5 179.417389 65442.289062 187.106689 297831.78125 188.070297 186035.9375 191.234818 53550.738281 205.089432 82252.109375 205.118164 4978253.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349592 PEPMASS=227.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)C(C)O INCHI=InChI=1S/C8H16N2O4/c1-4(3-6(9)12)10-7(5(2)11)8(13)14/h4-5,7,10-11H,3H2,1-2H3,(H2,9,12)(H,13,14) INCHIAUX=LLQSTIBZFPYUCR-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349592 SCANS=6565 52.125519 57596.554688 55.9137 59733.625 62.98251 60824.933594 65.31546 52362.847656 85.537483 59901.109375 90.977203 4791398.0 90.982224 79136.171875 92.553078 128464.953125 98.021751 424266.28125 106.062943 185774.890625 108.034813 135896.15625 108.042297 3499331.0 116.789291 60289.09375 121.065437 113223.382812 121.073807 1276310.375 122.057808 4925421.5 122.070763 84428.96875 124.036957 1487726.875 125.068604 207416.796875 137.068314 130114.726562 142.04715 225732.5 146.95845 69953.070312 148.073364 151808.3125 158.964096 788156.875 165.063309 276342.625 165.099716 392244.0625 168.063019 5896394.0 181.094452 146584.328125 183.074036 1312918.875 209.089783 561246.5 225.979187 78346.328125 227.052933 111113.90625 227.07634 161916.796875 227.099976 11549401.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349593 PEPMASS=290.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H19N3O3/c1-9(6-14(16)19)18-13(15(20)21)7-10-8-17-12-5-3-2-4-11(10)12/h2-5,8-9,13,17-18H,6-7H2,1H3,(H2,16,19)(H,20,21) INCHIAUX=HWOFJVKVTZIQQA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349593 SCANS=6566 58.066029 154416.71875 64.820732 9794.519531 74.071747 11635.051758 92.551788 11617.904297 98.096443 8488.712891 103.086952 68498.007812 104.090088 37120.765625 110.060112 25710.71875 111.063766 16130.714844 123.587608 7814.256836 128.107666 10278.870117 129.102097 43650.035156 130.105392 34076.027344 153.074234 9466.197266 155.081436 9982.976562 156.085587 17521.193359 160.075424 70849.375 169.09671 14024.077148 170.100204 24185.994141 170.395889 8176.711914 179.088974 17414.013672 188.05304 9510.607422 188.070633 227629.75 188.127609 20073.951172 189.062393 12636.177734 189.101639 12957.102539 190.085983 78503.257812 196.116089 35096.863281 205.098251 9111.194336 206.081116 24722.75 212.139328 50434.847656 213.14241 181299.59375 214.127304 11872.666992 216.06543 728493.875 230.150024 60805.214844 231.114151 87462.976562 231.152863 263148.84375 233.091904 2695331.75 245.128342 32991.027344 273.121521 13974.302734 290.14975 1873918.0 290.188354 179970.40625 290.220154 14915.113281 290.279999 9494.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016349594 PEPMASS=290.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H19N3O3/c1-9(6-14(16)19)18-13(15(20)21)7-10-8-17-12-5-3-2-4-11(10)12/h2-5,8-9,13,17-18H,6-7H2,1H3,(H2,16,19)(H,20,21) INCHIAUX=HWOFJVKVTZIQQA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349594 SCANS=6567 56.36195 11341.603516 56.784111 11277.543945 63.256741 12128.959961 66.312569 14555.285156 86.060593 56445.949219 88.694092 13610.714844 89.713371 11721.459961 90.977242 75378.75 91.337059 13983.308594 92.549911 29007.796875 92.554649 18502.988281 100.039551 92950.46875 102.055473 60942.3125 103.086952 277595.09375 113.070877 15548.262695 118.065353 50495.5625 130.06517 564972.25 130.075012 28801.685547 132.08075 271036.84375 142.049683 123883.289062 143.072571 34700.175781 144.080841 264909.46875 145.075928 30701.939453 146.059952 724787.4375 154.064743 40098.800781 157.089722 21586.699219 158.085632 58108.820312 158.096329 1597495.125 158.96402 57016.445312 159.076447 687692.3125 159.091064 58176.515625 160.06044 117226.507812 160.073212 18649.833984 168.080704 154464.25 170.060349 44960.796875 170.096436 29872.472656 177.442398 14623.217773 185.091812 27189.798828 185.107315 366023.34375 187.123322 83204.59375 188.07048 3163902.5 214.085999 976105.125 220.634094 14321.033203 227.117294 33894.707031 231.112579 3739841.5 244.14418 461094.03125 290.149475 866983.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016349595 PEPMASS=312.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H19N3O3/c1-9(6-14(16)19)18-13(15(20)21)7-10-8-17-12-5-3-2-4-11(10)12/h2-5,8-9,13,17-18H,6-7H2,1H3,(H2,16,19)(H,20,21) INCHIAUX=HWOFJVKVTZIQQA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349595 SCANS=6568 53.28595 1709.018433 62.358871 1947.103027 63.37014 1666.545654 76.48336 1974.259521 82.434517 1939.106201 92.547852 4375.850098 92.553963 7462.416016 99.767487 2079.144287 124.037231 2100.416016 133.101196 31896.898438 134.10434 3057.145264 140.838577 2018.859619 146.019882 2095.793701 157.133209 3266.006104 195.092743 2327.115234 209.089493 5728.181152 211.046814 2568.498779 233.66539 2466.476318 253.133484 11588.334961 294.170105 5810.095215 312.131195 95396.078125 312.171448 27162.449219 312.24704 3066.375977 312.36264 5469.286133 END IONS BEGIN IONS TITLE=CCMSLIB00016349596 PEPMASS=312.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H19N3O3/c1-9(6-14(16)19)18-13(15(20)21)7-10-8-17-12-5-3-2-4-11(10)12/h2-5,8-9,13,17-18H,6-7H2,1H3,(H2,16,19)(H,20,21) INCHIAUX=HWOFJVKVTZIQQA-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349596 SCANS=6569 51.294769 17480.892578 52.65538 20456.414062 65.351852 20415.033203 82.881317 20254.494141 92.551888 87794.054688 96.006119 355761.5625 125.059273 31493.382812 125.068611 886751.0 137.068558 428748.59375 143.235641 21357.419922 176.065735 29549.441406 180.078278 73044.953125 181.058136 402299.40625 182.057312 903327.125 201.988434 27091.648438 209.086685 47585.003906 209.104858 503425.75 210.052383 999924.5 227.078857 263015.125 253.094467 2206505.5 267.108185 39822.605469 291.413147 29292.462891 294.120972 31801.1875 304.773621 27709.318359 312.131439 4960649.0 312.706543 24451.958984 313.289215 22310.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016349597 PEPMASS=267.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H18N2O4/c1-8(6-12(14)17)15-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H2,14,17)(H,18,19) INCHIAUX=VCKLWZBBJSVLPE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349597 SCANS=6570 54.58065 65005.09375 56.839699 69874.976562 77.040237 88654.679688 92.552299 314186.125 93.889816 82949.984375 99.821587 91030.460938 100.619202 75082.539062 102.055382 191584.015625 103.086967 139000.859375 105.259666 85721.820312 105.397636 86993.796875 107.049843 340518.75 113.044609 84568.492188 119.049767 521347.28125 121.065071 301173.96875 123.044121 1485178.375 126.608994 84086.34375 134.060089 168355.28125 136.065765 180417.109375 136.075592 2475877.75 145.064438 288778.71875 147.044052 1552264.125 162.091202 17578362.0 163.765228 93455.8125 165.05452 9302826.0 180.101471 905639.25 188.815231 85974.265625 191.070099 140434.84375 204.101868 410959.34375 208.056152 310246.3125 208.06514 322967.71875 208.096664 53991188.0 208.137329 311276.6875 221.12825 3598248.0 267.133606 6087099.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349598 PEPMASS=289.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H18N2O4/c1-8(6-12(14)17)15-11(13(18)19)7-9-2-4-10(16)5-3-9/h2-5,8,11,15-16H,6-7H2,1H3,(H2,14,17)(H,18,19) INCHIAUX=VCKLWZBBJSVLPE-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349598 SCANS=6571 54.679062 43715.753906 61.6147 49845.796875 72.21611 48021.472656 92.54892 123618.789062 92.554787 112597.640625 101.053627 53763.351562 108.042351 188516.8125 109.050537 65555.492188 124.962418 54327.429688 125.059448 103531.554688 125.068657 2740725.25 125.075531 55692.101562 136.358017 60802.605469 182.06636 130830.523438 184.526733 52207.964844 185.571732 62523.660156 186.08876 1479805.0 192.157608 60295.710938 204.062958 585929.0 204.099457 210325.828125 230.078568 11239249.0 243.109436 69982.445312 244.094177 74540.53125 249.694702 61842.4375 271.10553 111524.25 289.115448 15054104.0 308.278931 77127.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016349599 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-5(2)8(9(13)14)11-6(3)4-7(10)12/h5-6,8,11H,4H2,1-3H3,(H2,10,12)(H,13,14) INCHIAUX=AHXRKIXCVZFFOJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349599 SCANS=6572 56.050289 927067.25 59.333061 224995.9375 60.045071 505155.1875 70.065948 824659.5625 73.011513 699611.6875 81.452263 221174.203125 86.060783 276696.625 92.551727 1588506.75 93.971657 203565.984375 99.026787 691895.875 116.053078 92278224.0 116.069794 567387.1875 124.075684 541606.625 125.552277 226576.5625 127.86142 228435.96875 141.102234 3838039.0 143.998032 323950.3125 144.017441 513637.5 144.024307 1314519.25 144.028839 1020971.875 144.047714 197296656.0 144.066483 1132279.0 144.071182 1350478.75 144.078156 476086.96875 144.091583 283592.03125 144.102051 1163202.875 175.089767 7300059.0 186.057831 1143308.375 203.084763 26310594.0 203.112213 323394.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016349600 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-5(2)8(9(13)14)11-6(3)4-7(10)12/h5-6,8,11H,4H2,1-3H3,(H2,10,12)(H,13,14) INCHIAUX=AHXRKIXCVZFFOJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349600 SCANS=6573 51.321129 86171.617188 56.050339 793988.8125 60.045212 570561.0625 63.810989 72841.914062 70.065903 1123094.125 73.011299 639131.125 74.215042 92036.578125 75.139664 111338.179688 80.700493 85806.429688 82.065788 145565.34375 86.060677 304604.96875 86.097076 234238.71875 92.552681 247168.84375 99.026733 543083.5 112.075974 917911.375 116.036034 478531.59375 116.053123 76319304.0 116.070297 443133.65625 124.075974 412470.0625 126.037086 120002.851562 126.127678 209445.03125 128.106567 467459.25 129.10231 289425.6875 141.102142 3677085.0 144.004028 148114.453125 144.017563 332329.46875 144.024338 1139425.0 144.028976 1072187.375 144.04776 155089264.0 144.066605 699829.3125 144.071457 1098805.5 144.077942 439796.21875 144.084091 229503.421875 144.101746 11517631.0 144.138397 212990.65625 148.853943 96769.007812 158.063522 304882.5 175.074219 218158.453125 175.089874 7472601.0 185.074341 112446.578125 185.164612 730556.25 186.05809 1097728.125 203.084778 17807694.0 203.127274 75300.09375 203.138168 1263621.625 203.17514 2772065.25 209.330032 102874.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016349601 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_acetoacetamide (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-5(2)8(9(13)14)11-6(3)4-7(10)12/h5-6,8,11H,4H2,1-3H3,(H2,10,12)(H,13,14) INCHIAUX=AHXRKIXCVZFFOJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349601 SCANS=6574 72.081551 91029.273438 72.561317 9730.726562 84.904129 12680.708008 92.550537 54943.074219 98.09687 1078965.125 98.102203 15556.515625 116.053284 73233.070312 116.099663 23534.058594 116.107224 276518.25 133.100983 82980.15625 140.106918 33624.167969 142.086304 95757.453125 143.090118 71288.84375 144.047791 151746.0625 144.101837 6769211.0 144.125595 46012.75 157.133423 600977.6875 157.146515 19087.275391 162.049957 168255.625 175.088898 14028.673828 203.084915 16981.050781 203.13916 646133.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349602 PEPMASS=225.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_acetoacetamide (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-5(2)8(9(13)14)11-6(3)4-7(10)12/h5-6,8,11H,4H2,1-3H3,(H2,10,12)(H,13,14) INCHIAUX=AHXRKIXCVZFFOJ-UHFFFAOYSA-N PUBMED=acetoacetamide_Amine_Batch1_P7_A11.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349602 SCANS=6575 50.119888 5114.937988 52.042099 5408.161621 55.34856 5382.038086 70.480324 5386.560547 73.653572 7939.013672 92.54879 9277.510742 92.553902 12979.176758 94.548767 6723.397949 108.042358 24982.675781 125.05925 16604.574219 125.068642 426392.15625 125.909012 6740.268555 134.10498 11101.161133 140.068161 25212.691406 166.083755 1929838.5 184.094345 20114.552734 186.125839 8759.999023 194.996033 7839.907227 197.071075 7501.672363 203.34137 7004.6875 207.11026 15916.767578 219.49617 6497.628418 225.067596 162328.578125 225.081192 6588.542969 225.120651 1871065.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349603 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-4-5-6-7-8-9-12-11(2,3)10(13)14/h12H,4-9H2,1-3H3,(H,13,14) INCHIAUX=DLBFPHCRBZGTLX-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349603 SCANS=6576 50.544151 7771.973633 50.546261 2552.393799 57.01442 1759.13208 57.07069 69461.53125 58.065948 2035.619629 58.24752 1723.237915 63.31971 2048.567871 67.537109 2187.469482 69.034187 6965.914551 75.174553 2071.694336 78.117569 2004.209473 86.060539 457274.125 87.033707 3349.570312 87.044518 590524.5 92.553482 2946.687744 99.256409 2745.155762 104.070877 7627.028809 114.128197 3244.965576 115.045174 3801.649414 116.143494 370970.625 131.037445 3166.042236 138.12767 2669.304443 143.036682 4411.953613 156.174347 44001.015625 178.34697 2528.476562 184.169266 223073.234375 184.712357 2326.487305 202.109024 4698.592285 202.116928 5168.506836 202.140518 22814.867188 202.148544 20891.380859 202.179794 3453815.0 202.212234 22015.197266 202.217896 26129.865234 202.231125 5585.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016349604 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-4-5-6-7-8-9-12-11(2,3)10(13)14/h12H,4-9H2,1-3H3,(H,13,14) INCHIAUX=DLBFPHCRBZGTLX-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349604 SCANS=6577 50.544361 12441.321289 53.802391 4789.76416 57.070702 108201.6875 58.065929 131919.3125 59.323391 5032.798828 62.470051 5133.291016 63.850079 4500.123535 65.966957 5013.374023 75.321869 6146.318359 89.394173 5536.54834 92.549309 37231.019531 104.070877 94692.414062 104.138229 6138.302246 109.996773 5777.878418 116.143623 61144.679688 118.437088 5278.935547 126.58091 6211.924316 134.0336 5522.125 156.147736 33737.101562 156.153671 28145.117188 156.174515 6043945.0 156.201218 36678.308594 184.169083 7311.095215 202.118652 11037.958984 202.140533 34272.601562 202.179886 5046100.0 202.210388 27040.15625 202.218674 32839.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016349605 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C11H23NO2/c1-4-5-6-7-8-9-12-11(2,3)10(13)14/h12H,4-9H2,1-3H3,(H,13,14) INCHIAUX=DLBFPHCRBZGTLX-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349605 SCANS=6578 50.355808 4091.085693 50.544361 11260.401367 52.46373 4351.992676 57.070671 116316.8125 58.065899 88215.304688 65.720291 4580.094238 70.065872 4970.135254 71.086281 5556.822266 72.081291 6053.102539 74.629921 5382.056641 75.027023 9383.244141 86.060547 271334.59375 86.06485 3717.390625 87.04454 364057.84375 92.548378 5409.351562 92.553207 8865.944336 104.070923 71240.007812 110.23439 4602.423828 115.045372 7231.949219 116.135277 10952.673828 116.143517 273180.15625 142.158981 41197.660156 156.174469 4159465.0 156.201111 26347.769531 156.208237 7771.799316 157.103912 6660.908203 174.13028 8438.792969 184.169235 134655.765625 201.106705 6035.816406 202.140381 34097.496094 202.147934 17182.578125 202.163895 221253.328125 202.179779 5490470.0 202.216965 124215.429688 202.231308 11531.908203 END IONS BEGIN IONS TITLE=CCMSLIB00016349606 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-8-11-14-13(12(15)16)9-6-7-10-13/h14H,2-11H2,1H3,(H,15,16) INCHIAUX=GSORMKPCCBHHCM-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349606 SCANS=6579 57.048031 14618.378906 57.070709 59191.679688 67.055153 21543.345703 77.076714 6159.34082 81.71843 6590.300781 84.081337 192803.3125 84.296722 6870.488281 87.938881 6326.766602 92.551659 16813.193359 99.475891 7346.619629 103.062553 6325.263184 103.456497 6648.568359 105.690804 7484.670898 116.143501 179977.78125 130.086609 43994.472656 175.302002 8290.580078 182.146744 18140.923828 182.156723 42927.15625 182.163422 38108.664062 182.190125 7623529.5 182.216919 44841.175781 182.223694 59501.769531 182.232895 15812.251953 210.185501 43904.503906 228.1483 31684.560547 228.19548 5799124.0 228.231735 30571.6875 228.243378 41424.792969 228.26918 38937.492188 234.152786 9135.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016349607 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-8-11-14-13(12(15)16)9-6-7-10-13/h14H,2-11H2,1H3,(H,15,16) INCHIAUX=GSORMKPCCBHHCM-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349607 SCANS=6580 50.288361 14155.729492 50.81258 20981.867188 57.048111 43069.398438 57.068031 35667.425781 57.07066 287770.0 57.073261 34194.335938 57.371281 14031.46875 63.487782 15114.12793 67.055107 68904.859375 81.870773 15498.448242 84.076263 26391.683594 84.081299 634514.4375 92.551132 78020.515625 95.0494 18935.986328 98.096603 39743.214844 109.833633 17513.798828 114.091202 61305.867188 114.099289 16349.615234 116.143539 675038.9375 116.150459 17602.494141 130.086166 162606.4375 130.158966 84681.242188 182.146729 62224.046875 182.156662 191340.96875 182.164047 169832.953125 182.19014 28506952.0 182.21701 137272.515625 182.223831 188686.625 182.232925 59954.160156 182.253159 26761.107422 191.138214 23711.460938 210.185501 170902.953125 228.148987 127813.765625 228.158813 174834.25 228.195496 21270594.0 228.243591 127882.609375 228.268204 1929766.25 229.227966 78727.648438 243.299652 19998.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016349608 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-2-3-4-5-6-7-11-9(8-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13) INCHIAUX=GKNOKBJGPBUSRP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349608 SCANS=6581 55.033352 105123.507812 55.349682 69650.523438 56.050308 104098.4375 56.403629 69484.445312 57.070702 2984833.5 57.072819 77750.945312 58.53236 67400.84375 58.995762 949364.25 70.065933 107216.789062 76.022247 890312.0625 86.985039 161630.296875 86.990387 3717654.0 86.994453 76269.90625 88.039703 143096.09375 90.037727 907311.0625 92.54866 159349.5 92.554077 168688.890625 105.00074 5388789.0 110.609367 86829.695312 116.126663 109740.320312 116.143517 20797000.0 118.116257 84806.109375 122.026962 1192677.5 128.14328 3091408.5 128.150238 97236.171875 140.14328 192929.109375 148.114868 434583.6875 174.130859 30760682.0 186.14859 3205787.5 186.165344 151708.84375 202.126495 130523.195312 209.312851 88007.296875 220.091385 390942.78125 220.1017 189275.4375 220.136185 56191048.0 220.180222 401590.75 244.930191 100256.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016349609 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-2-3-4-5-6-7-11-9(8-14)10(12)13/h9,11,14H,2-8H2,1H3,(H,12,13) INCHIAUX=GKNOKBJGPBUSRP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349609 SCANS=6582 53.15086 7455.582031 55.033218 23535.576172 56.050419 21465.197266 57.070709 587393.4375 57.073582 22358.158203 58.995831 183255.1875 63.833569 9718.658203 70.066078 13561.74707 70.624313 9104.332031 76.022171 162430.34375 84.887627 8845.620117 86.984978 21236.355469 86.990417 637797.625 88.039726 30032.046875 90.037659 166931.0 92.553101 13895.541992 100.112251 22698.541016 105.000763 947874.875 105.070084 18401.236328 107.347458 9517.636719 115.045013 13060.624023 116.126511 20425.400391 116.143517 3575221.0 118.032471 10690.835938 122.02713 210987.421875 128.133499 14410.855469 128.143326 552852.5625 128.157761 12030.125977 140.143295 34002.097656 148.115631 61263.273438 158.190964 11852.481445 174.099976 32391.925781 174.130875 5239617.0 186.14856 565900.25 186.165359 24399.673828 200.383667 10385.393555 202.089035 17181.523438 202.124969 18561.542969 220.091568 56572.386719 220.100876 39128.085938 220.136185 8637066.0 220.180969 64024.378906 220.206177 34024.863281 224.551575 9919.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016349610 PEPMASS=361.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S2/c1-2-3-4-5-6-7-15-11(13(18)19)9-21-20-8-10(14)12(16)17/h10-11,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=YQKLRNQYNOIUMI-DTIOYNMSSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349610 SCANS=6583 51.867069 2151.243408 54.837471 1965.598999 92.047974 2571.006104 95.010841 6112.354004 141.993164 59289.746094 142.158737 23093.628906 144.009186 15062.402344 148.464767 2281.800293 164.141006 6039.358398 173.965714 3317.349365 174.049942 400737.34375 175.052521 3646.928467 175.965179 5616.76416 175.98085 201686.5625 175.996902 3406.521973 182.15036 2815.942871 194.114853 14627.666016 196.114075 2464.900635 197.091919 3063.600586 199.980453 7859.851562 208.130356 32712.386719 217.991745 7063.173828 222.091751 3798.9375 227.975235 4891.851562 240.102356 106558.445312 242.118134 33333.542969 245.986069 8316.204102 272.074768 3726.769287 273.081299 3061.900391 274.089539 25854.552734 322.321625 6539.705078 361.121796 619087.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349611 PEPMASS=361.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N2O4S2/c1-2-3-4-5-6-7-15-11(13(18)19)9-21-20-8-10(14)12(16)17/h10-11,15H,2-9,14H2,1H3,(H,16,17)(H,18,19)/t10-,11?/m0/s1 INCHIAUX=YQKLRNQYNOIUMI-VUWPPUDQSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349611 SCANS=6584 51.867069 2151.243408 54.837471 1965.598999 92.047974 2571.006104 95.010841 6112.354004 141.993164 59289.746094 142.158737 23093.628906 144.009186 15062.402344 148.464767 2281.800293 164.141006 6039.358398 173.965714 3317.349365 174.049942 400737.34375 175.052521 3646.928467 175.965179 5616.76416 175.98085 201686.5625 175.996902 3406.521973 182.15036 2815.942871 194.114853 14627.666016 196.114075 2464.900635 197.091919 3063.600586 199.980453 7859.851562 208.130356 32712.386719 217.991745 7063.173828 222.091751 3798.9375 227.975235 4891.851562 240.102356 106558.445312 242.118134 33333.542969 245.986069 8316.204102 272.074768 3726.769287 273.081299 3061.900391 274.089539 25854.552734 322.321625 6539.705078 361.121796 619087.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349612 PEPMASS=173.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCN INCHI=InChI=1S/C10H24N2/c1-2-3-4-5-6-9-12-10-7-8-11/h12H,2-11H2,1H3 INCHIAUX=UHXUEZPLIAEIMQ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349612 SCANS=6585 57.058392 11026.775391 57.07048 27684.830078 57.785301 4645.282715 58.065948 688918.875 70.062828 6595.80957 70.066406 17582.4375 72.081367 39039.644531 78.046242 5181.25293 81.035896 5591.123047 86.261459 5077.876465 92.550781 21552.976562 100.1129 5771.398438 114.091599 17385.326172 114.128166 8287.588867 115.094467 11967.682617 116.143692 79555.5 128.143295 388790.8125 128.153046 10908.52832 131.117325 10709.707031 132.121429 18935.980469 141.036987 6367.193359 142.159332 11473.958984 156.147446 73195.53125 156.1745 10721188.0 156.201309 61028.941406 173.168594 61056.128906 173.200989 5955192.5 173.231979 39364.980469 173.240692 13243.350586 188.787384 6404.432129 END IONS BEGIN IONS TITLE=CCMSLIB00016349613 PEPMASS=173.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCN INCHI=InChI=1S/C10H24N2/c1-2-3-4-5-6-9-12-10-7-8-11/h12H,2-11H2,1H3 INCHIAUX=UHXUEZPLIAEIMQ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349613 SCANS=6586 51.49464 34836.875 57.07082 93793.257812 58.065948 2701147.5 64.233612 38886.601562 70.066071 80941.390625 72.081429 98510.492188 81.252792 47848.867188 90.977158 111275.929688 92.547417 76415.539062 92.553131 169817.375 98.961998 47526.28125 114.028412 51538.355469 116.143661 319536.90625 128.143341 1565268.625 156.124908 58293.035156 156.147675 265931.375 156.174515 43536808.0 156.201218 234199.703125 156.209122 145163.28125 173.169785 196441.140625 173.177155 117648.84375 173.201019 27468538.0 173.231689 187690.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016349614 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-11-18-13(14(20)21)10-9-12-19-15(16-2)17-3/h13,18H,4-12H2,1-3H3,(H,20,21)(H2,16,17,19)/t13-/m0/s1 INCHIAUX=CAXZWJQNWZAYTG-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349614 SCANS=6587 52.948879 36231.921875 53.544338 48178.9375 57.070881 138356.421875 70.061996 114169.390625 70.065819 2204484.25 71.049744 50159.792969 71.061028 434655.34375 72.077789 58711.921875 72.081482 756791.0 75.313408 102599.054688 84.081306 205614.140625 87.080269 49384.925781 88.076263 101247.3125 88.077911 50429.5 88.08741 11153928.0 92.549606 87033.101562 92.554619 62633.710938 97.076317 426846.5625 98.060448 280809.0 99.165672 40185.234375 100.087936 47324.96875 103.282707 47618.519531 113.071136 1166933.5 116.070702 518904.3125 116.143379 580258.625 128.070618 93663.445312 128.143051 90358.335938 140.11821 299600.375 141.065567 71322.773438 141.10199 798806.375 142.133682 1458614.25 156.174515 54339.515625 158.118317 153660.03125 158.12851 10006586.0 168.112976 180553.59375 168.163193 154386.296875 168.174362 9133542.0 170.189987 16744718.0 170.219727 92596.523438 186.123306 684810.8125 186.185364 180147.640625 195.185104 339189.15625 196.169556 178646.578125 210.196426 88309.960938 211.18045 286484.90625 212.166016 101048.757812 212.190994 108148.015625 212.211731 2980230.25 213.195755 2604682.5 213.216721 107594.203125 214.138138 97829.289062 214.179688 21798094.0 216.807861 52249.925781 223.827805 56431.839844 231.206024 171133.125 239.175323 144006.90625 256.179962 61422.929688 256.201294 3871977.5 256.240601 68373.75 257.269287 989753.375 283.24881 366667.21875 301.148376 70588.617188 301.188629 302170.4375 301.259125 48062620.0 301.315918 297794.46875 301.329681 296610.78125 301.370911 70810.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016349615 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-11-18-13(14(20)21)10-9-12-19-15(16-2)17-3/h13,18H,4-12H2,1-3H3,(H,20,21)(H2,16,17,19)/t13-/m0/s1 INCHIAUX=CAXZWJQNWZAYTG-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349615 SCANS=6588 53.544258 21364.626953 57.07095 51371.046875 58.25885 12656.121094 65.678711 15255.851562 66.186142 13009.295898 70.062027 30303.753906 70.065826 589019.6875 70.069077 9337.888672 71.050049 16228.876953 71.061089 142508.046875 72.044884 30720.871094 72.081467 219828.796875 72.180809 16318.498047 73.759117 15304.492188 75.313622 31800.576172 77.527802 12344.310547 84.081444 54564.050781 88.087387 2991314.75 92.551529 28170.53125 97.07637 117158.84375 98.060387 77975.835938 113.063766 7994.05127 113.071037 334681.09375 116.070824 121594.070312 116.143494 179771.84375 128.070801 36219.0 128.124985 14664.568359 128.143082 18383.310547 132.416397 14138.134766 135.698624 13681.401367 140.118286 69608.570312 141.065247 29414.1875 141.101929 174248.46875 142.133652 372171.34375 145.031067 28029.800781 155.081406 15961.085938 156.174942 17658.945312 158.118423 38554.078125 158.12851 2589966.75 168.112823 37076.402344 168.174377 2332371.0 170.160797 23454.755859 170.190002 4560180.5 171.866455 14116.665039 186.123596 204584.0625 186.184799 50604.835938 195.185303 104625.992188 196.16925 48581.011719 210.195847 37059.894531 211.17952 111403.335938 212.211807 741353.8125 213.195694 684994.0 213.216476 25744.507812 214.179672 5901401.5 231.206818 39156.851562 239.173889 40553.933594 255.254562 16825.240234 256.201324 1129099.0 256.240814 32636.695312 257.269531 257414.25 260.129303 51449.597656 274.552216 16644.050781 283.247711 84455.335938 290.533142 18181.246094 301.188629 102086.0625 301.259125 14872476.0 301.315704 135123.84375 301.327271 73305.125 301.351196 42528.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016349616 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-11-18-13(14(20)21)10-9-12-19-15(16-2)17-3/h13,18H,4-12H2,1-3H3,(H,20,21)(H2,16,17,19)/t13-/m0/s1 INCHIAUX=CAXZWJQNWZAYTG-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349616 SCANS=6589 51.88406 91183.921875 52.500759 96673.578125 53.544239 179761.328125 55.09164 89871.632812 57.07069 636469.875 62.859612 79907.601562 63.04213 103235.726562 70.065819 8010033.5 70.071487 171539.6875 71.06105 1932175.5 71.064651 171000.40625 72.045097 318231.78125 72.077347 101977.703125 72.081444 4459834.5 75.313263 402499.0625 75.317146 112893.429688 84.081352 836452.5625 88.07618 401163.625 88.07872 192838.125 88.08741 45808188.0 88.098557 318048.75 90.444519 101592.5625 92.550491 187220.0 97.076286 1409121.25 98.060577 1005252.375 100.087082 135507.625 111.091972 298931.25 113.05925 126695.984375 113.071083 5132174.5 115.086983 106236.835938 115.110474 220776.546875 116.070679 1993375.875 116.143448 2733576.75 128.07106 330082.1875 128.143402 334192.1875 140.117813 1138124.5 141.065506 341799.0 141.10199 3298757.75 142.133713 6079021.0 155.081207 312012.46875 156.174744 360158.84375 158.093491 158817.15625 158.102234 227159.671875 158.12854 38782148.0 158.155304 215870.140625 168.112732 447577.71875 168.163345 580377.5 168.174393 34174260.0 170.151016 236078.640625 170.190002 64929892.0 170.220245 343904.75 186.123489 2753226.25 186.13884 217438.890625 186.185257 916134.0625 195.185196 1473255.75 196.169724 725193.5625 200.669006 109327.3125 210.196793 388254.9375 211.179688 1207207.875 212.164612 383461.78125 212.211777 11386863.0 212.23407 475874.71875 213.19574 10055777.0 214.136963 555018.4375 214.179688 84272360.0 214.233902 149036.59375 228.206909 219205.421875 230.247803 829484.0625 231.206802 652793.4375 239.174942 465657.375 255.253799 225705.484375 256.201324 15475353.0 257.26947 3761933.75 266.283142 400811.90625 283.248535 1391641.875 284.233032 189622.6875 284.294434 1213697.625 301.107208 191393.390625 301.16806 413472.1875 301.187927 1390105.5 301.202026 1061225.625 301.259186 186017376.0 301.304108 436577.71875 301.317688 4645536.5 301.35141 419044.0 301.392273 234592.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016349617 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-11-18-13(14(20)21)10-9-12-19-15(16-2)17-3/h13,18H,4-12H2,1-3H3,(H,20,21)(H2,16,17,19)/t13-/m0/s1 INCHIAUX=CAXZWJQNWZAYTG-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349617 SCANS=6590 51.008469 18839.285156 55.055229 22148.351562 57.07095 50609.796875 61.699951 19959.185547 63.76696 20610.753906 70.065849 822621.8125 70.069618 56657.863281 71.061073 216473.5625 72.045258 21478.242188 72.081459 292637.75 72.694603 23020.951172 75.313377 55717.304688 81.529716 22203.933594 84.08149 76406.226562 85.605751 21640.3125 88.08744 4416676.0 91.841438 27998.507812 92.549149 38659.460938 92.554764 44585.523438 97.076714 136162.203125 98.060547 87917.5 103.486839 25448.308594 113.071213 501842.3125 113.07724 16722.982422 115.110947 35669.738281 116.070969 222267.15625 116.143448 264850.65625 128.070847 28046.421875 140.117996 130207.585938 141.06604 52445.421875 141.10199 363079.21875 142.133804 579004.125 142.144119 46254.007812 156.174194 27934.357422 158.118347 55858.125 158.128601 4004209.5 168.113083 49440.597656 168.163483 64784.996094 168.174454 3326027.75 170.190063 6547599.5 170.220215 39721.597656 186.123566 288842.15625 186.18541 96467.492188 195.185226 124819.640625 196.169876 68487.234375 210.19548 44004.84375 211.180252 127952.148438 212.16687 34652.601562 212.191254 53438.078125 212.211884 1310981.875 213.180206 18924.90625 213.195786 1140669.375 213.21669 50007.011719 214.179779 8938182.0 231.207306 44307.253906 239.174911 75032.875 256.179718 25844.203125 256.201324 1703458.875 256.239746 38786.421875 257.269623 396164.625 260.129395 161716.078125 283.248169 167855.84375 298.974609 26951.623047 301.167908 67822.640625 301.188019 159296.625 301.202301 146710.046875 301.259277 25061194.0 301.315887 164822.875 301.328796 130070.851562 301.351471 50165.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016349618 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-12-19(3)15(17-2)18-11-9-10-13(16)14(20)21/h13H,4-12,16H2,1-3H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=IEWJLACFEPZNJM-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349618 SCANS=6591 52.948879 36231.921875 53.544338 48178.9375 57.070881 138356.421875 70.061996 114169.390625 70.065819 2204484.25 71.049744 50159.792969 71.061028 434655.34375 72.077789 58711.921875 72.081482 756791.0 75.313408 102599.054688 84.081306 205614.140625 87.080269 49384.925781 88.076263 101247.3125 88.077911 50429.5 88.08741 11153928.0 92.549606 87033.101562 92.554619 62633.710938 97.076317 426846.5625 98.060448 280809.0 99.165672 40185.234375 100.087936 47324.96875 103.282707 47618.519531 113.071136 1166933.5 116.070702 518904.3125 116.143379 580258.625 128.070618 93663.445312 128.143051 90358.335938 140.11821 299600.375 141.065567 71322.773438 141.10199 798806.375 142.133682 1458614.25 156.174515 54339.515625 158.118317 153660.03125 158.12851 10006586.0 168.112976 180553.59375 168.163193 154386.296875 168.174362 9133542.0 170.189987 16744718.0 170.219727 92596.523438 186.123306 684810.8125 186.185364 180147.640625 195.185104 339189.15625 196.169556 178646.578125 210.196426 88309.960938 211.18045 286484.90625 212.166016 101048.757812 212.190994 108148.015625 212.211731 2980230.25 213.195755 2604682.5 213.216721 107594.203125 214.138138 97829.289062 214.179688 21798094.0 216.807861 52249.925781 223.827805 56431.839844 231.206024 171133.125 239.175323 144006.90625 256.179962 61422.929688 256.201294 3871977.5 256.240601 68373.75 257.269287 989753.375 283.24881 366667.21875 301.148376 70588.617188 301.188629 302170.4375 301.259125 48062620.0 301.315918 297794.46875 301.329681 296610.78125 301.370911 70810.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016349619 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-12-19(3)15(17-2)18-11-9-10-13(16)14(20)21/h13H,4-12,16H2,1-3H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=IEWJLACFEPZNJM-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349619 SCANS=6592 53.544258 21364.626953 57.07095 51371.046875 58.25885 12656.121094 65.678711 15255.851562 66.186142 13009.295898 70.062027 30303.753906 70.065826 589019.6875 70.069077 9337.888672 71.050049 16228.876953 71.061089 142508.046875 72.044884 30720.871094 72.081467 219828.796875 72.180809 16318.498047 73.759117 15304.492188 75.313622 31800.576172 77.527802 12344.310547 84.081444 54564.050781 88.087387 2991314.75 92.551529 28170.53125 97.07637 117158.84375 98.060387 77975.835938 113.063766 7994.05127 113.071037 334681.09375 116.070824 121594.070312 116.143494 179771.84375 128.070801 36219.0 128.124985 14664.568359 128.143082 18383.310547 132.416397 14138.134766 135.698624 13681.401367 140.118286 69608.570312 141.065247 29414.1875 141.101929 174248.46875 142.133652 372171.34375 145.031067 28029.800781 155.081406 15961.085938 156.174942 17658.945312 158.118423 38554.078125 158.12851 2589966.75 168.112823 37076.402344 168.174377 2332371.0 170.160797 23454.755859 170.190002 4560180.5 171.866455 14116.665039 186.123596 204584.0625 186.184799 50604.835938 195.185303 104625.992188 196.16925 48581.011719 210.195847 37059.894531 211.17952 111403.335938 212.211807 741353.8125 213.195694 684994.0 213.216476 25744.507812 214.179672 5901401.5 231.206818 39156.851562 239.173889 40553.933594 255.254562 16825.240234 256.201324 1129099.0 256.240814 32636.695312 257.269531 257414.25 260.129303 51449.597656 274.552216 16644.050781 283.247711 84455.335938 290.533142 18181.246094 301.188629 102086.0625 301.259125 14872476.0 301.315704 135123.84375 301.327271 73305.125 301.351196 42528.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016349620 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-12-19(3)15(17-2)18-11-9-10-13(16)14(20)21/h13H,4-12,16H2,1-3H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=IEWJLACFEPZNJM-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349620 SCANS=6593 51.88406 91183.921875 52.500759 96673.578125 53.544239 179761.328125 55.09164 89871.632812 57.07069 636469.875 62.859612 79907.601562 63.04213 103235.726562 70.065819 8010033.5 70.071487 171539.6875 71.06105 1932175.5 71.064651 171000.40625 72.045097 318231.78125 72.077347 101977.703125 72.081444 4459834.5 75.313263 402499.0625 75.317146 112893.429688 84.081352 836452.5625 88.07618 401163.625 88.07872 192838.125 88.08741 45808188.0 88.098557 318048.75 90.444519 101592.5625 92.550491 187220.0 97.076286 1409121.25 98.060577 1005252.375 100.087082 135507.625 111.091972 298931.25 113.05925 126695.984375 113.071083 5132174.5 115.086983 106236.835938 115.110474 220776.546875 116.070679 1993375.875 116.143448 2733576.75 128.07106 330082.1875 128.143402 334192.1875 140.117813 1138124.5 141.065506 341799.0 141.10199 3298757.75 142.133713 6079021.0 155.081207 312012.46875 156.174744 360158.84375 158.093491 158817.15625 158.102234 227159.671875 158.12854 38782148.0 158.155304 215870.140625 168.112732 447577.71875 168.163345 580377.5 168.174393 34174260.0 170.151016 236078.640625 170.190002 64929892.0 170.220245 343904.75 186.123489 2753226.25 186.13884 217438.890625 186.185257 916134.0625 195.185196 1473255.75 196.169724 725193.5625 200.669006 109327.3125 210.196793 388254.9375 211.179688 1207207.875 212.164612 383461.78125 212.211777 11386863.0 212.23407 475874.71875 213.19574 10055777.0 214.136963 555018.4375 214.179688 84272360.0 214.233902 149036.59375 228.206909 219205.421875 230.247803 829484.0625 231.206802 652793.4375 239.174942 465657.375 255.253799 225705.484375 256.201324 15475353.0 257.26947 3761933.75 266.283142 400811.90625 283.248535 1391641.875 284.233032 189622.6875 284.294434 1213697.625 301.107208 191393.390625 301.16806 413472.1875 301.187927 1390105.5 301.202026 1061225.625 301.259186 186017376.0 301.304108 436577.71875 301.317688 4645536.5 301.35141 419044.0 301.392273 234592.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016349621 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_heptanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H32N4O2/c1-4-5-6-7-8-12-19(3)15(17-2)18-11-9-10-13(16)14(20)21/h13H,4-12,16H2,1-3H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=IEWJLACFEPZNJM-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349621 SCANS=6594 51.008469 18839.285156 55.055229 22148.351562 57.07095 50609.796875 61.699951 19959.185547 63.76696 20610.753906 70.065849 822621.8125 70.069618 56657.863281 71.061073 216473.5625 72.045258 21478.242188 72.081459 292637.75 72.694603 23020.951172 75.313377 55717.304688 81.529716 22203.933594 84.08149 76406.226562 85.605751 21640.3125 88.08744 4416676.0 91.841438 27998.507812 92.549149 38659.460938 92.554764 44585.523438 97.076714 136162.203125 98.060547 87917.5 103.486839 25448.308594 113.071213 501842.3125 113.07724 16722.982422 115.110947 35669.738281 116.070969 222267.15625 116.143448 264850.65625 128.070847 28046.421875 140.117996 130207.585938 141.06604 52445.421875 141.10199 363079.21875 142.133804 579004.125 142.144119 46254.007812 156.174194 27934.357422 158.118347 55858.125 158.128601 4004209.5 168.113083 49440.597656 168.163483 64784.996094 168.174454 3326027.75 170.190063 6547599.5 170.220215 39721.597656 186.123566 288842.15625 186.18541 96467.492188 195.185226 124819.640625 196.169876 68487.234375 210.19548 44004.84375 211.180252 127952.148438 212.16687 34652.601562 212.191254 53438.078125 212.211884 1310981.875 213.180206 18924.90625 213.195786 1140669.375 213.21669 50007.011719 214.179779 8938182.0 231.207306 44307.253906 239.174911 75032.875 256.179718 25844.203125 256.201324 1703458.875 256.239746 38786.421875 257.269623 396164.625 260.129395 161716.078125 283.248169 167855.84375 298.974609 26951.623047 301.167908 67822.640625 301.188019 159296.625 301.202301 146710.046875 301.259277 25061194.0 301.315887 164822.875 301.328796 130070.851562 301.351471 50165.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016349622 PEPMASS=349.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O5S/c1-2-3-4-5-6-9-16-11(14(19)20)7-8-13(18)17-12(10-23)15(21)22/h11-12,16,23H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=FYFAMMFHXVNISK-RYUDHWBXSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349622 SCANS=6595 57.038929 213612.09375 57.07066 1401752.5 57.07312 113157.15625 58.995892 345607.28125 60.089939 97922.367188 64.267868 91322.554688 66.054909 79349.132812 70.065804 185258.28125 76.022247 592760.375 84.04493 10608162.0 84.048653 207419.6875 84.050201 242957.71875 85.028816 438668.53125 86.990356 830522.9375 87.293083 141320.6875 88.039642 99371.070312 92.548187 180521.015625 92.553658 208753.828125 98.060379 10488547.0 102.055344 944123.6875 105.000793 1597508.375 114.036827 123558.382812 116.143494 1220861.125 122.027046 3713192.0 122.035881 202055.78125 130.029297 324727.59375 130.049805 45957120.0 130.069565 240155.625 142.031952 7958511.5 154.145889 156998.875 154.158676 3350382.25 158.02681 95687.117188 170.027069 420337.09375 170.201782 96782.554688 172.09668 118630.945312 182.120544 320991.03125 182.153717 44431864.0 188.037323 21243242.0 200.164093 2361928.0 200.17836 68520.625 206.579086 83688.617188 216.03212 2322920.25 228.111786 631365.75 228.159042 102603504.0 234.042603 34757152.0 246.169449 2584249.25 272.239105 117087.734375 285.162994 554033.25 303.173035 10215287.0 331.16803 1211758.125 349.178345 60930748.0 349.267151 476922.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016349623 PEPMASS=371.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O5S/c1-2-3-4-5-6-9-16-11(14(19)20)7-8-13(18)17-12(10-23)15(21)22/h11-12,16,23H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=FYFAMMFHXVNISK-RYUDHWBXSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349623 SCANS=6596 60.77697 1996.716797 63.495029 1800.69458 92.552513 17468.291016 109.076187 3584.743164 144.008835 39103.300781 152.081696 79156.5 156.174438 7674.533203 157.177734 8232.94043 158.181641 2592.734619 170.189926 4387.995117 178.285156 2212.10083 184.55542 2388.936035 210.018997 4251.773438 212.034424 3981.332764 222.11496 3598.619385 222.145142 4395.248535 227.25473 3087.184082 228.029556 11436.487305 228.158264 3310.852051 238.014694 2529.752441 250.114334 4230.175781 250.1409 173564.578125 255.287231 4305.518066 256.024597 25326.685547 256.290131 6801.516602 268.151001 13977.220703 291.166382 6406.138672 353.149628 41851.605469 371.16037 324488.46875 371.353424 17130.019531 371.426178 33963.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016349624 PEPMASS=278.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H27NO5/c1-2-3-4-5-6-7-14-10(8-15)12(18)13(19)11(17)9-16/h8,10-14,16-19H,2-7,9H2,1H3/t10-,11+,12+,13+/m0/s1 INCHIAUX=PXTRDSAXCKYDGQ-UMSGYPCISA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349624 SCANS=6597 51.16629 30232.068359 55.018581 44985.808594 57.068291 56406.46875 57.07069 1122656.75 57.072811 45261.570312 60.045219 303203.46875 61.02927 37804.597656 65.045013 241670.578125 68.050171 49572.796875 69.034172 178510.375 70.065773 162514.109375 71.04985 40066.925781 72.041206 88539.71875 72.045036 1286281.0 73.029068 62693.265625 73.676804 51538.476562 74.060654 362796.65625 76.054253 39777.0625 77.539467 36247.492188 80.049828 83551.28125 81.034058 112688.890625 81.070282 61768.839844 81.602432 37861.519531 82.065872 99428.648438 84.044907 408635.65625 84.081429 82685.539062 85.0243 74576.78125 85.028954 923286.625 86.060532 786728.5625 87.044342 50651.832031 89.380821 43036.171875 92.548523 94789.734375 92.554428 103023.90625 96.044777 166637.65625 97.028801 306363.875 97.101173 52601.296875 98.060463 573353.0625 99.044579 213448.078125 102.055183 122027.796875 108.044518 108870.351562 109.028419 115173.4375 110.060173 148822.0625 111.044128 76233.421875 112.075607 124928.710938 114.054993 107063.617188 114.1278 441474.09375 115.039124 148271.796875 116.070717 80983.585938 116.143509 1512248.875 116.149971 34188.992188 126.054832 529454.125 126.127563 154880.953125 127.039253 354045.28125 128.070267 116255.523438 128.143311 2005855.75 130.376724 38979.398438 140.070236 190479.4375 140.142654 52686.0625 142.159134 294779.125 143.057312 102706.21875 144.065247 411657.6875 144.138031 163353.875 145.049316 76973.554688 146.080994 66909.414062 152.143082 191575.546875 154.122696 49092.09375 154.145996 56854.957031 154.158844 1978504.75 156.137939 336825.0 158.081329 441742.125 158.153717 8448983.0 162.07608 376720.84375 164.143005 105571.78125 166.159088 336534.625 168.137955 223792.296875 168.174393 125996.5 170.123764 137069.25 170.153656 17074446.0 172.169067 82940.640625 176.0914 662082.75 178.158752 224827.796875 180.137726 57817.859375 182.153717 3788622.75 184.16954 566178.25 186.148697 253270.0625 188.163467 239068.125 194.153687 3218952.5 194.171707 98546.492188 195.161011 168192.09375 196.169342 923764.875 198.148621 400164.28125 198.184814 52763.039062 200.164093 831958.875 206.153488 259865.625 212.164047 901382.0 214.180328 509048.5 224.164047 2262598.25 224.186783 54677.398438 224.80896 45907.957031 230.175049 166653.125 242.174591 9019275.0 260.096008 133983.4375 260.111511 259453.875 260.127991 801320.5 260.139557 649456.4375 260.185181 108461824.0 260.230957 552675.125 260.242584 822091.875 260.259338 271009.71875 260.291473 95811.578125 260.322327 60802.210938 278.133179 69394.882812 278.195679 13515326.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349625 PEPMASS=406.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31N3O6S/c1-2-3-4-5-6-9-18-12(17(25)26)7-8-14(21)20-13(11-27)16(24)19-10-15(22)23/h12-13,18,27H,2-11H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26) INCHIAUX=LBCHRFBZVWRDRW-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349625 SCANS=6598 57.038872 13125.71582 57.070641 47628.34375 58.995621 25996.882812 70.065689 5179.641602 76.022186 419849.9375 76.025887 8682.237305 76.039848 17684.330078 77.479897 4774.13623 82.523666 4631.921875 84.044907 449503.625 86.990608 22744.236328 88.02195 13118.004883 92.553711 4973.462402 98.060417 195166.15625 102.055656 12162.477539 108.442368 6032.773438 114.037407 26640.017578 116.008263 12426.049805 116.016579 324211.25 116.143593 91845.5625 124.02108 7571.025391 130.029816 11747.098633 130.04982 1844218.625 134.02681 7797.174316 142.031982 1117833.875 143.999603 11075.255859 144.011246 361664.25 145.060455 7253.67041 148.000961 5398.89209 151.053894 6941.862305 154.158737 108984.101562 162.021652 1525722.125 170.015091 8301.875 170.026718 582971.9375 172.042267 7246.236328 172.096695 8740.241211 179.016235 11618.25 179.048187 1848495.625 182.153717 937455.4375 186.1315 8469.427734 188.037506 121358.429688 188.055115 30138.201172 199.05336 207625.0625 200.164429 34378.617188 210.149063 9263.989258 216.03183 33283.5625 220.318741 6261.742188 227.048141 105281.507812 227.175949 6328.053711 228.099518 12646.224609 228.112015 42249.878906 228.159073 6079768.5 232.136398 15354.178711 234.043991 8073.482422 244.136185 39815.378906 245.058548 1105099.25 255.043259 10296.394531 273.053497 176870.78125 285.16217 36801.785156 291.038879 14802.597656 291.063843 835144.875 303.174225 11127.396484 326.972015 6498.438965 327.59967 6587.414551 331.16803 231376.71875 331.208435 7999.847168 342.184235 17893.175781 349.179047 21069.380859 388.188721 84021.992188 406.089203 14461.859375 406.199921 2317879.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349626 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-2-3-4-5-6-8-12-10(7-9-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14)/t10-/m0/s1 INCHIAUX=CJLVKDPQEBYXOO-JTQLQIEISA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349626 SCANS=6599 55.055119 72307.625 56.05027 501553.5625 56.09396 65735.03125 57.068161 149137.71875 57.070721 2017473.625 57.073509 102955.898438 57.966419 75855.929688 58.53698 189244.46875 60.49892 70961.65625 60.59132 65400.875 64.095703 71082.578125 69.616241 74613.71875 70.065811 141205.6875 73.011276 787192.625 90.031883 127959.429688 90.037697 4477313.0 90.042183 63487.710938 90.043472 81611.429688 92.551132 191110.9375 97.101959 83441.671875 99.931923 91591.007812 102.055672 110027.476562 104.053146 1881077.625 113.922638 73202.664062 114.127983 122039.96875 116.143661 1404652.5 118.032204 867611.9375 118.393982 81093.921875 119.016403 418222.46875 120.600754 84538.726562 136.042526 1384611.875 142.158737 209996.296875 147.100281 167487.203125 154.145813 149370.09375 154.158798 5274234.5 154.172119 103678.210938 188.111176 646702.875 188.119858 397264.1875 188.146515 87130272.0 188.174805 405739.8125 188.181854 559860.9375 198.13121 114284.078125 200.163971 822835.4375 216.141205 1297384.375 234.103149 569771.3125 234.151917 80725912.0 234.201385 543225.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349627 PEPMASS=321.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H28N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)7-9-21-10-11(15)13(17)18/h11-12,16H,2-10,15H2,1H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1 INCHIAUX=LIOJCISAWXIRIJ-NEPJUHHUSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349627 SCANS=6600 56.29636 2103.833984 57.070992 2203.230713 62.216702 1986.786621 71.982826 14457.614258 86.015404 67507.523438 88.016693 4471.369141 88.022079 90447.507812 88.039879 18759.408203 90.977089 10015.736328 92.552223 10951.838867 99.349747 2098.652588 111.31179 2418.851807 116.143478 10323.02832 134.026947 360180.9375 134.037506 6087.516113 142.159134 11488.709961 154.002045 3870.76001 154.158844 195118.5625 160.043625 2425.980469 174.049927 3445.845947 174.607834 2680.702148 186.114044 2826.174072 186.13092 83866.695312 186.148453 21605.548828 188.146591 9196.063477 200.164291 15503.972656 206.048019 7539.938965 217.027573 6442.708984 220.136597 12532.515625 232.136292 218063.09375 234.151917 35521.28125 276.160828 2750.919922 321.183685 403510.625 321.243378 5607.144043 321.309906 3973.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016349628 PEPMASS=343.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H28N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)7-9-21-10-11(15)13(17)18/h11-12,16H,2-10,15H2,1H3,(H,17,18)(H,19,20)/t11-,12+/m1/s1 INCHIAUX=LIOJCISAWXIRIJ-NEPJUHHUSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349628 SCANS=6601 71.978783 2755.655029 71.98278 53514.867188 72.081352 5930.241211 72.54406 2333.683838 86.010071 5619.822266 86.015404 184127.25 86.019768 1877.621094 86.021072 3177.45459 90.97718 25968.308594 95.129227 2405.100586 112.11248 3094.323242 113.11544 2685.207764 117.234734 2236.26416 124.264053 2078.637695 129.138519 3089.793945 134.027298 4032.033691 144.008682 4356.331055 154.002808 3034.674072 155.995773 5240.371094 156.008774 136541.0 156.174408 18126.982422 157.178238 16675.636719 158.024292 22168.09375 170.190247 11148.539062 171.193192 11703.005859 175.052277 3126.254639 176.054367 3562.282471 182.024643 20749.689453 186.130951 11638.511719 188.145096 2603.831787 200.034607 22190.923828 206.021439 5203.127441 207.024582 7581.192871 208.130493 6984.097656 217.026764 2699.580566 228.030609 5072.885254 232.136078 36170.414062 254.118042 120613.148438 255.28717 7871.644531 256.132477 5295.907227 271.311768 3320.947021 272.313477 15225.197266 280.05719 2578.534668 298.144623 25344.673828 326.141785 2467.282471 326.359558 2397.226074 343.16568 503593.5 343.387177 65901.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016349629 PEPMASS=321.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H28N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)10-21-9-7-11(15)13(17)18/h11-12,16H,2-10,15H2,1H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1 INCHIAUX=OTZZKRWSUFCCGD-NWDGAFQWSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349629 SCANS=6602 56.29636 2103.833984 57.070992 2203.230713 62.216702 1986.786621 71.982826 14457.614258 86.015404 67507.523438 88.016693 4471.369141 88.022079 90447.507812 88.039879 18759.408203 90.977089 10015.736328 92.552223 10951.838867 99.349747 2098.652588 111.31179 2418.851807 116.143478 10323.02832 134.026947 360180.9375 134.037506 6087.516113 142.159134 11488.709961 154.002045 3870.76001 154.158844 195118.5625 160.043625 2425.980469 174.049927 3445.845947 174.607834 2680.702148 186.114044 2826.174072 186.13092 83866.695312 186.148453 21605.548828 188.146591 9196.063477 200.164291 15503.972656 206.048019 7539.938965 217.027573 6442.708984 220.136597 12532.515625 232.136292 218063.09375 234.151917 35521.28125 276.160828 2750.919922 321.183685 403510.625 321.243378 5607.144043 321.309906 3973.22998 END IONS BEGIN IONS TITLE=CCMSLIB00016349630 PEPMASS=343.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H28N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)10-21-9-7-11(15)13(17)18/h11-12,16H,2-10,15H2,1H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1 INCHIAUX=OTZZKRWSUFCCGD-NWDGAFQWSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349630 SCANS=6603 71.978783 2755.655029 71.98278 53514.867188 72.081352 5930.241211 72.54406 2333.683838 86.010071 5619.822266 86.015404 184127.25 86.019768 1877.621094 86.021072 3177.45459 90.97718 25968.308594 95.129227 2405.100586 112.11248 3094.323242 113.11544 2685.207764 117.234734 2236.26416 124.264053 2078.637695 129.138519 3089.793945 134.027298 4032.033691 144.008682 4356.331055 154.002808 3034.674072 155.995773 5240.371094 156.008774 136541.0 156.174408 18126.982422 157.178238 16675.636719 158.024292 22168.09375 170.190247 11148.539062 171.193192 11703.005859 175.052277 3126.254639 176.054367 3562.282471 182.024643 20749.689453 186.130951 11638.511719 188.145096 2603.831787 200.034607 22190.923828 206.021439 5203.127441 207.024582 7581.192871 208.130493 6984.097656 217.026764 2699.580566 228.030609 5072.885254 232.136078 36170.414062 254.118042 120613.148438 255.28717 7871.644531 256.132477 5295.907227 271.311768 3320.947021 272.313477 15225.197266 280.05719 2578.534668 298.144623 25344.673828 326.141785 2467.282471 326.359558 2397.226074 343.16568 503593.5 343.387177 65901.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016349631 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-3-4-5-6-7-9-16(2)10-8-13-11-14-12-15-13/h11-12H,3-10H2,1-2H3,(H,14,15) INCHIAUX=GDWQJZBKLATJOR-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349631 SCANS=6604 56.052299 931901.875 68.050087 804088.6875 92.548241 736711.0 92.553574 1154139.875 96.069611 1322394.0 97.076447 155461920.0 97.089157 933863.125 99.687141 519221.9375 101.113052 366498.375 109.076286 62956344.0 126.102676 615787.8125 128.143326 12322651.0 149.746506 469146.28125 174.997009 431878.28125 181.295441 408481.9375 222.196136 4947536.0 224.165726 3126479.75 224.175034 2154311.25 224.211792 458719648.0 224.248093 2649766.25 224.257416 3386280.0 224.270676 1266824.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349632 PEPMASS=224.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H25N3/c1-3-4-5-6-7-9-16(2)10-8-13-11-14-12-15-13/h11-12H,3-10H2,1-2H3,(H,14,15) INCHIAUX=GDWQJZBKLATJOR-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349632 SCANS=6605 50.902142 505148.71875 55.110661 519274.4375 55.418751 581804.0625 56.052319 1490609.625 58.47797 569015.875 61.34074 598839.375 67.195374 604259.5625 68.050247 1589163.25 70.471397 559698.6875 92.552063 2380335.5 96.069252 1267971.875 97.063522 1438780.5 97.076424 304458016.0 109.076263 130575992.0 126.102577 1236958.5 128.133469 769601.8125 128.143311 25569376.0 138.388626 633656.5625 150.078995 630643.25 166.158905 1244426.25 222.195969 8179676.5 224.153152 1614003.0 224.16597 4852390.0 224.17514 4119316.75 224.211731 721358336.0 224.248184 4150077.25 224.257416 5123530.0 224.270615 1678307.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349633 PEPMASS=268.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H25N3O2/c1-3-4-5-6-7-8-16-13(14(18)19)9-12-10-15-11-17(12)2/h10-11,13,16H,3-9H2,1-2H3,(H,18,19)/t13-/m0/s1 INCHIAUX=OGUTUCSPELSEKH-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349633 SCANS=6606 50.747589 143167.8125 60.17934 116802.507812 60.690632 157168.375 66.138367 148224.359375 78.393013 148449.0 83.060966 2149258.0 92.549004 380660.71875 95.060577 221662.796875 96.068558 5481598.0 97.076393 12527160.0 104.811256 137864.359375 109.076263 19335858.0 109.081757 316913.34375 110.071533 854730.4375 121.554482 162423.109375 124.086899 8430210.0 125.070679 515948.46875 125.085457 349058.875 125.094727 6403642.0 126.102608 2720617.25 128.143188 305657.5625 136.061646 780275.1875 141.065628 658434.625 142.158844 635675.8125 153.065536 4603362.0 166.158676 381192.78125 172.132401 201304.34375 183.185196 364773.3125 210.147858 164290.0 224.167603 216567.234375 224.211716 52527412.0 250.190826 1512100.25 268.106537 205887.78125 268.142761 382765.75 268.201447 63570312.0 284.017029 179417.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016349634 PEPMASS=190.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCSC INCHI=InChI=1S/C10H23NS/c1-3-4-5-6-7-8-11-9-10-12-2/h11H,3-10H2,1-2H3 INCHIAUX=HCTYVBNYQUZHAO-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349634 SCANS=6607 51.678761 22059.972656 75.01812 132780.078125 75.026947 20161662.0 75.038231 42326.910156 79.237457 27504.236328 87.55748 34193.414062 92.5485 77826.242188 92.554718 112494.101562 130.159286 135665.015625 134.924347 31753.271484 142.159058 218876.90625 190.144119 55962.078125 190.162048 2291062.5 199.683182 35644.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016349635 PEPMASS=190.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCSC INCHI=InChI=1S/C10H23NS/c1-3-4-5-6-7-8-11-9-10-12-2/h11H,3-10H2,1-2H3 INCHIAUX=HCTYVBNYQUZHAO-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349635 SCANS=6608 51.111469 7320.846191 57.07122 5791.461426 59.086239 5843.068848 60.003799 9868.326172 61.011372 8976.644531 67.653183 6505.581543 75.018044 33660.753906 75.026947 5856943.0 75.035896 34223.472656 77.183159 9757.149414 92.550926 21431.958984 93.541122 7241.140625 130.158981 94579.921875 142.158752 62685.425781 190.144089 15025.014648 190.162079 810521.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349636 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C13H28N2O/c1-3-4-5-6-7-10-14-11-8-9-12-15-13(2)16/h14H,3-12H2,1-2H3,(H,15,16) INCHIAUX=VGUPGZLOBBOPHH-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349636 SCANS=6609 52.31152 75838.875 57.306141 199105.171875 60.045269 126865.898438 66.841423 83681.351562 71.09005 96144.8125 72.045021 1762138.0 72.081444 2691022.75 73.003403 100503.734375 79.762016 123934.492188 92.548477 120787.859375 92.553497 184003.625 102.847862 88682.75 114.074959 210797.078125 114.091492 33127786.0 114.107742 136061.578125 116.143593 936078.0625 128.143463 252152.234375 157.789856 91668.742188 170.190002 13057522.0 183.193146 226721.53125 187.216446 154274.34375 212.2005 918122.5625 229.179672 619543.0 229.189423 423815.5 229.22702 93787968.0 229.264679 602440.375 229.274384 696879.1875 229.287552 236677.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349637 PEPMASS=229.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C13H28N2O/c1-3-4-5-6-7-10-14-11-8-9-12-15-13(2)16/h14H,3-12H2,1-2H3,(H,15,16) INCHIAUX=VGUPGZLOBBOPHH-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349637 SCANS=6610 51.78735 8724.264648 55.055271 22505.154297 57.070938 39883.957031 57.305882 60848.195312 60.04517 52648.097656 60.7742 9250.029297 66.671883 9666.463867 67.152344 8921.640625 70.06617 11314.165039 72.045067 575062.25 72.048363 8630.602539 72.081467 840857.9375 72.085541 29479.421875 92.549263 17001.523438 92.554329 13541.949219 114.074768 75882.460938 114.078133 41567.253906 114.091537 9844365.0 114.104683 66876.929688 114.107986 62621.328125 114.112984 30130.208984 116.143547 301066.0625 128.143265 101974.257812 131.118011 24119.828125 131.144409 12428.631836 131.154083 201039.421875 131.163422 17406.4375 134.012085 11951.306641 158.153076 17167.689453 168.174026 19602.496094 170.15976 32843.683594 170.190063 3709362.75 179.466843 12929.259766 187.216507 41676.976562 212.200455 337034.75 229.139862 26157.349609 229.15239 23948.115234 229.16629 63701.527344 229.179321 202683.328125 229.189163 102862.796875 229.227142 28021450.0 229.264404 749913.875 229.316467 19906.873047 229.32576 14330.774414 230.919632 12207.776367 244.687988 12471.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016349638 PEPMASS=174.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCO INCHI=InChI=1S/C10H23NO/c1-2-3-4-5-6-8-11-9-7-10-12/h11-12H,2-10H2,1H3 INCHIAUX=DTTWYONMEZWLBH-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349638 SCANS=6611 57.07074 523193.0625 58.06596 448597.75 58.483929 30634.244141 72.081444 70471.59375 73.19899 41343.121094 76.076378 717916.5625 82.218933 35793.15625 88.076088 48780.75 91.644058 37016.144531 92.109772 43906.933594 92.552528 126590.84375 99.319519 36943.058594 102.540703 41826.734375 116.143173 97714.226562 120.01001 43346.714844 128.134735 48263.898438 128.143463 638516.4375 156.174484 2720042.5 174.153336 351399.78125 174.16864 122553.226562 174.185028 55030860.0 174.216721 327259.75 174.252777 42877.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016349639 PEPMASS=174.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCO INCHI=InChI=1S/C10H23NO/c1-2-3-4-5-6-8-11-9-7-10-12/h11-12H,2-10H2,1H3 INCHIAUX=DTTWYONMEZWLBH-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349639 SCANS=6612 57.068161 143525.171875 57.07066 1416038.375 58.065868 1412925.125 61.784599 102750.695312 63.764 94397.234375 67.375366 96294.296875 72.081367 279255.28125 76.076317 2220290.25 92.554268 298730.6875 104.352539 114386.359375 106.373192 104930.3125 116.143707 266520.75 122.966972 115266.828125 128.14325 2308437.25 139.033066 120265.90625 150.844971 125164.125 156.174454 8316225.0 159.053955 142686.9375 174.153305 879934.8125 174.160461 792756.1875 174.184952 157946736.0 174.216553 1000745.875 174.22551 411901.3125 193.769394 131610.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016349640 PEPMASS=187.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCN INCHI=InChI=1S/C11H26N2/c1-2-3-4-5-7-10-13-11-8-6-9-12/h13H,2-12H2,1H3 INCHIAUX=WCEFDCDDZQAEQM-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349640 SCANS=6613 56.00845 227881.859375 57.070889 655842.5625 68.64801 219768.5 70.066116 270323.46875 72.07312 841902.0 72.074707 537127.1875 72.081467 118799736.0 72.089706 829083.75 74.890678 209381.125 84.08152 472528.40625 92.549187 542168.0 92.554764 390705.375 93.607872 229210.484375 105.161819 271919.84375 108.884979 213705.875 116.143509 2260105.5 162.636551 258208.734375 170.151093 563221.875 170.159714 1359099.375 170.165726 805884.625 170.190048 200370448.0 170.214081 1390502.75 170.220062 1564427.625 170.22876 559965.1875 182.663147 292551.90625 187.216599 30728532.0 187.234009 509459.5625 201.201279 288085.28125 206.701309 286858.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349641 PEPMASS=260.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-3-5-6-7-8-9-14-12(13(15)16)11-17-10-4-2/h4,12,14H,2-3,5-11H2,1H3,(H,15,16)/t12-/m0/s1 INCHIAUX=CTRPVGVBLXNERB-LBPRGKRZSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349641 SCANS=6614 55.018829 3682.191162 56.05019 11906.010742 57.07077 9431.324219 58.502811 4027.44751 58.995918 8380.291992 66.364693 3576.447266 70.065681 8683.90918 71.497276 3235.747314 73.000427 4953.202637 73.002892 15142.833984 73.01133 2388130.75 73.014412 50081.128906 73.017906 16026.261719 73.019852 16695.591797 73.028923 5653.949219 76.022179 3576.718994 86.990257 25416.328125 88.02198 9391.771484 88.039864 14395.926758 88.087303 8322.587891 92.553467 9898.070312 99.026672 37883.554688 116.052971 3896.148926 116.143539 110958.945312 128.143524 40952.511719 133.034073 15525.696289 138.101822 3828.22168 140.143143 14222.425781 144.980698 7625.526367 144.994476 8086.993652 145.000809 10602.719727 145.007767 45842.113281 145.012451 31719.611328 145.031586 5958727.5 145.050491 40093.347656 145.055405 41392.277344 145.062103 17991.056641 145.068848 8195.311523 156.17421 7275.795898 172.115143 220134.15625 172.130798 5053.025391 174.13089 30249.583984 176.146393 13626.5625 186.148621 172539.296875 200.236969 4812.350098 214.161636 32094.369141 218.098862 4513.054199 218.120453 176430.46875 260.109009 4913.258789 260.129272 67736.804688 260.167419 1554758.875 260.211792 12664.917969 260.227234 10394.120117 260.240112 15804.837891 END IONS BEGIN IONS TITLE=CCMSLIB00016349642 PEPMASS=260.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-3-5-6-7-8-9-14-12(13(15)16)11-17-10-4-2/h4,12,14H,2-3,5-11H2,1H3,(H,15,16)/t12-/m0/s1 INCHIAUX=CTRPVGVBLXNERB-LBPRGKRZSA-N PUBMED=heptanal_Amine_batch5_P5_A4.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349642 SCANS=6615 55.01894 55955.25 56.050209 57360.21875 57.070808 97999.703125 58.995899 53506.640625 72.995361 66925.609375 73.002892 156332.953125 73.011337 21884010.0 73.029282 113915.78125 86.990479 186554.25 88.022049 94086.101562 88.040024 99317.460938 88.84272 55695.074219 92.548637 128471.234375 92.554497 119555.226562 95.060593 314381.0 97.553207 59959.21875 99.026657 237343.953125 111.39624 54021.261719 112.899773 54182.773438 116.143509 1077635.75 128.143585 522033.03125 133.03392 702981.1875 140.143402 176431.015625 145.000977 131036.453125 145.008057 400042.40625 145.012482 325098.46875 145.031662 56274760.0 145.05069 291006.375 145.055634 368097.3125 145.082336 76785.664062 172.115158 1855173.5 172.130112 67450.023438 174.130295 323424.59375 181.27446 68075.671875 186.148605 1471070.75 200.237122 226025.421875 200.58046 58199.84375 214.161942 189917.453125 218.120483 1526131.625 233.217484 114465.234375 260.167786 15648388.0 260.239075 422538.5625 261.350128 59627.300781 266.95871 61218.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016349643 PEPMASS=260.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C18H29N/c1-4-5-6-7-8-12-15-19-18(2,3)16-17-13-10-9-11-14-17/h8-14,19H,4-7,15-16H2,1-3H3/b12-8+ INCHIAUX=FDLPRACJEYUIIC-XYOKQWHBSA-N PUBMED=trans-2-octenal_Amine_batch3_P3_C5.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349643 SCANS=6616 58.52689 1597.455322 69.070374 2947.911377 72.230659 1563.522095 83.086082 3365.229492 85.857986 1746.073242 97.101593 2079.838135 98.580582 1977.190674 105.070137 46745.460938 122.096298 2908.239502 134.096176 11645.657227 185.037048 1911.575073 203.422195 2114.620361 223.62619 2259.375977 260.236938 136148.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016349644 PEPMASS=286.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)O)c2ccccc2)C(C)(C)CC=C1 INCHI=InChI=1S/C18H23NO2/c1-13-8-7-11-18(2,3)15(13)12-19-16(17(20)21)14-9-5-4-6-10-14/h4-10,16,19H,11-12H2,1-3H3,(H,20,21) INCHIAUX=NZFOCDBPRKIORC-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:744 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349644 SCANS=6617 53.039631 34552.839844 55.055111 59077.136719 69.070358 44737.972656 77.039436 79146.1875 78.210098 39290.226562 79.054817 403726.09375 80.889938 47592.996094 81.070503 58971.144531 83.060944 79191.640625 87.044548 73611.96875 88.079987 44780.0625 91.054611 503055.9375 91.861221 42532.425781 92.551102 104429.304688 93.064377 98498.734375 93.070389 2303209.25 93.074966 46773.582031 94.065887 48128.539062 95.049553 119787.015625 98.06041 299924.0 105.070282 375914.1875 106.065521 693216.0 107.049294 442726.90625 107.085831 7565979.0 107.101044 53196.285156 109.065018 148464.140625 110.266281 44642.953125 116.070824 1498674.875 118.065331 1397476.0 119.085587 562047.75 120.093498 145864.65625 133.101105 81035.640625 134.358063 59365.421875 135.044052 9072020.0 135.076736 80229.765625 135.089249 158871.421875 135.095322 443564.6875 135.09964 360954.28125 135.116776 71205320.0 135.133835 431313.34375 135.138168 566059.9375 135.144196 167840.96875 135.150284 92809.742188 135.163513 92586.234375 135.881989 73048.9375 136.075516 567553.0625 137.096283 128446.84375 137.132294 96347.523438 147.091492 63434.027344 148.042313 74508.132812 152.07048 8670499.0 164.070374 6594789.0 180.101959 340266.75 197.41478 49519.347656 208.859085 49685.054688 228.122711 73899.40625 236.164703 126763.421875 254.172821 128612.53125 274.391541 51824.1875 286.177124 146857.34375 286.20282 44447.574219 286.227417 742888.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349645 PEPMASS=286.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)O)c2ccccc2)C(C)(C)CC=C1 INCHI=InChI=1S/C18H23NO2/c1-13-8-7-11-18(2,3)15(13)12-19-16(17(20)21)14-9-5-4-6-10-14/h4-10,16,19H,11-12H2,1-3H3,(H,20,21) INCHIAUX=NZFOCDBPRKIORC-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349645 SCANS=6618 51.278641 8559.689453 52.932941 9993.331055 59.049961 18833.9375 61.029331 18351.431641 63.905861 8377.768555 67.05513 9790.894531 73.065559 26721.353516 73.309082 9267.851562 74.349274 10012.501953 77.039597 12637.896484 79.054916 69731.875 81.070534 60861.5625 83.06086 59490.878906 83.086189 14076.066406 86.060707 44621.507812 87.044548 101471.25 88.039711 19674.537109 90.267776 10973.626953 91.054741 152829.484375 92.550011 39511.890625 93.070297 26105.244141 94.065514 15233.84668 95.049713 20384.429688 95.060837 21394.910156 95.086311 17947.988281 97.101784 87107.796875 98.060242 20555.710938 99.080727 37265.640625 102.037743 39475.246094 104.070969 692780.5 104.078011 25992.564453 105.070137 12716.110352 106.065468 26972.566406 107.049393 163215.1875 107.085747 55526.484375 109.06517 32457.757812 109.101463 115866.984375 116.070793 150321.59375 118.065323 1982598.5 121.101593 14453.329102 123.110184 23302.033203 123.116943 1226391.375 125.096237 256172.21875 127.075302 16372.853516 130.032715 12630.897461 130.086227 23424.529297 133.101105 177483.03125 134.09581 13644.705078 134.689194 11803.220703 135.044006 3704177.75 135.065384 29626.224609 135.116669 133639.125 136.067657 18876.175781 136.075607 1001097.6875 145.290695 13486.712891 148.042542 160623.625 149.120743 12919.076172 150.054916 14244.697266 151.111679 224642.515625 152.070404 17610.378906 153.054962 13799.469727 153.127136 26540.972656 155.142822 88061.6875 164.042084 58131.148438 164.047806 61477.695312 164.070419 8214557.0 164.099091 53167.089844 165.127701 36247.433594 180.101837 144951.328125 183.137573 50988.542969 227.0056 12414.542969 228.122681 15821.574219 236.16391 27406.972656 245.076675 22130.380859 254.174896 19330.962891 256.058411 15731.901367 268.039154 10706.136719 268.135773 28830.691406 268.190247 32505.220703 286.177338 21089.544922 286.200317 444318.96875 286.227844 649946.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349646 PEPMASS=286.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C(=O)O)c2ccccc2)C(C)(C)CC=C1 INCHI=InChI=1S/C18H23NO2/c1-13-8-7-11-18(2,3)15(13)12-19-16(17(20)21)14-9-5-4-6-10-14/h4-10,16,19H,11-12H2,1-3H3,(H,20,21) INCHIAUX=NZFOCDBPRKIORC-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349646 SCANS=6619 51.02401 39366.582031 53.039421 32316.041016 56.827068 27065.847656 57.07069 45868.941406 65.039597 34300.503906 69.070602 49964.050781 70.065788 54201.398438 77.039787 103472.960938 79.054817 463008.75 81.070381 96779.445312 83.086052 44391.363281 85.46106 29598.955078 86.060577 44835.644531 87.044579 164361.4375 88.039864 192944.890625 91.054733 786880.5625 92.552361 63181.605469 93.064362 51333.292969 93.070374 1210493.125 94.065613 88859.65625 95.049637 84393.773438 95.085587 77620.429688 97.101578 60197.886719 98.060463 604804.9375 102.037689 249395.75 102.091347 50996.179688 104.070808 148278.46875 105.070137 414361.9375 106.065491 502651.46875 107.042297 74818.804688 107.049438 1186959.75 107.056664 70846.679688 107.085831 3983950.0 109.065292 71398.007812 109.101273 70738.070312 116.070847 2256858.5 116.107147 83014.632812 117.070107 33019.40625 118.065323 8261048.5 119.085701 290099.09375 120.081017 61265.289062 120.093567 60917.984375 121.065063 87788.710938 121.101593 64914.636719 122.096519 85968.632812 122.427322 33388.199219 123.116837 318783.28125 125.096443 60727.433594 127.085854 36846.105469 130.086365 97569.875 133.032043 52201.796875 133.100754 265922.4375 134.096832 50487.570312 135.022614 141806.984375 135.027359 107168.609375 135.044037 19748446.0 135.065262 131659.078125 135.071228 54579.871094 135.09552 212740.109375 135.099777 194447.46875 135.116776 29313638.0 135.133987 145094.796875 135.138168 230608.796875 135.144272 77467.398438 135.874847 40197.320312 136.075577 3983838.25 137.095978 139112.390625 137.132568 122477.507812 141.655167 31565.070312 144.101913 142594.328125 148.042496 799217.0 148.096634 53885.164062 150.056549 35599.464844 150.090942 32454.894531 151.111725 67550.132812 152.05249 50126.398438 152.070526 3481904.5 153.054276 37238.972656 158.117615 35237.429688 160.075409 77174.5625 160.096222 43665.734375 162.058273 115355.3125 163.064545 54359.070312 164.010345 33601.191406 164.016647 36040.796875 164.03363 83876.554688 164.042023 231086.1875 164.047867 214477.4375 164.070419 30989260.0 164.093689 99868.445312 164.099594 203871.8125 164.107132 98778.460938 165.090347 113379.242188 165.127151 53010.039062 173.188568 32974.972656 180.10141 488125.8125 182.193085 33677.492188 196.20578 174305.703125 212.074707 58894.976562 212.164948 36743.144531 226.179688 59594.929688 236.164688 219559.234375 240.196365 43781.054688 240.232346 127274.96875 242.211456 200821.859375 252.501068 31386.771484 254.17453 153328.46875 268.228424 173865.375 286.150299 93570.78125 286.18042 732849.3125 286.204285 364277.90625 286.23703 1927267.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349647 PEPMASS=361.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H24N2O5/c1-12-5-4-8-19(2,3)14(12)11-20-15(18(23)24)9-13-6-7-17(22)16(10-13)21(25)26/h4-7,10,15,20,22H,8-9,11H2,1-3H3,(H,23,24)/t15-/m0/s1 INCHIAUX=INRLZWURHPDYNT-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349647 SCANS=6620 57.070679 15629.203125 58.978321 9752.587891 59.76556 25123.462891 65.039436 11356.273438 67.578346 9353.785156 86.573433 11487.866211 91.054573 12678.25 92.050034 16612.09375 92.550301 40416.484375 93.070343 40255.03125 104.049599 55249.527344 105.07019 343336.0 106.041847 28514.105469 106.073486 69563.710938 107.085854 41059.96875 107.924507 10039.876953 117.04467 32010.041016 117.057281 64753.183594 119.060463 55847.390625 120.044769 58155.460938 120.057007 563478.3125 122.060349 15135.970703 122.096497 441147.59375 123.100098 75374.992188 124.103333 27867.058594 131.060272 34714.585938 132.04567 15140.041016 133.051285 17116.117188 135.055359 17659.019531 135.116745 175000.46875 136.039871 55020.496094 140.037445 43369.28125 141.039581 13927.644531 142.033173 155241.703125 142.042526 21689.748047 142.158676 24376.021484 145.052185 25398.412109 146.05983 373359.4375 147.055405 83653.960938 147.06752 760806.1875 147.765686 11368.274414 148.039062 107218.976562 149.070862 49617.21875 152.034027 76333.234375 154.616745 11497.540039 163.050034 15800.495117 164.034012 192185.921875 166.049789 71470.632812 168.028946 422531.3125 168.039825 9980.236328 175.05011 48136.46875 176.058182 46995.445312 179.918152 11317.823242 181.060516 2738976.0 191.057617 34842.148438 192.028763 12044.807617 193.023987 43284.179688 193.060593 7817773.5 193.096664 39654.289062 193.106857 15890.387695 206.04538 28111.611328 210.01889 16053.605469 210.039337 668938.0 211.07103 2845702.25 221.054749 17676.011719 238.146774 263754.0625 239.015167 65528.617188 239.026779 47876.078125 239.065842 10460191.0 239.11557 43350.359375 239.149124 649130.1875 239.171555 17149.9375 240.14183 2538263.0 250.040665 13704.535156 279.115509 12836.498047 289.741058 12139.491211 END IONS BEGIN IONS TITLE=CCMSLIB00016349648 PEPMASS=361.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H24N2O5/c1-12-5-4-8-19(2,3)14(12)11-20-15(18(23)24)9-13-6-7-17(22)16(10-13)21(25)26/h4-7,10,15,20,22H,8-9,11H2,1-3H3,(H,23,24)/t15-/m0/s1 INCHIAUX=INRLZWURHPDYNT-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349648 SCANS=6621 52.02433 3111.842773 53.039669 4383.165527 55.055 8129.200684 57.070728 9816.586914 58.519932 3720.162109 60.259399 3615.26001 62.028542 3822.59668 65.039383 6931.624023 67.054909 4143.853027 69.07045 3776.943115 73.076797 6298.356445 77.039513 6968.724609 77.459541 4919.856934 79.054802 32129.935547 91.054543 82492.429688 92.552277 6987.969727 93.070381 403020.40625 93.074837 8423.106445 95.049927 19262.640625 105.070099 70175.21875 107.085838 1267792.25 107.100449 5745.022949 109.06501 25125.925781 117.070267 6167.285645 119.06086 9805.387695 119.085617 97125.054688 120.093529 24681.074219 122.096474 12009.928711 123.099777 6522.693848 133.101471 9338.760742 135.065384 5737.688477 135.076263 9658.744141 135.089355 19532.947266 135.095261 62953.714844 135.099548 40984.710938 135.116791 9262054.0 135.133728 56842.976562 135.138168 71119.375 135.144547 23629.0625 135.150146 15148.166016 135.871674 5902.980957 137.096252 25576.486328 144.079651 5684.581055 146.060379 5187.979004 147.067947 6017.829102 147.090973 9644.432617 160.075546 9775.669922 164.034012 12291.986328 168.028671 28425.839844 174.091568 27432.873047 174.286209 5228.976562 175.09404 14113.428711 176.097519 6348.884766 181.060577 527315.75 182.154343 6575.211914 184.351898 4678.69043 193.060547 94188.640625 210.039688 72458.085938 210.184799 4419.689941 211.071136 38025.402344 227.065903 373852.75 227.082901 5894.19873 239.065918 142714.9375 239.14946 12929.667969 239.174606 14830.117188 239.211243 10305.686523 240.141479 57986.347656 300.014801 4996.51123 351.287781 4010.159668 361.207977 5707.639648 361.246948 7193.108398 END IONS BEGIN IONS TITLE=CCMSLIB00016349649 PEPMASS=361.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H24N2O5/c1-12-5-4-8-19(2,3)14(12)11-20-15(18(23)24)9-13-6-7-17(22)16(10-13)21(25)26/h4-7,10,15,20,22H,8-9,11H2,1-3H3,(H,23,24)/t15-/m0/s1 INCHIAUX=INRLZWURHPDYNT-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349649 SCANS=6622 54.771919 7517.382812 55.73959 5670.820801 56.050251 16867.388672 57.488129 5248.294922 58.065868 25501.533203 61.076931 48305.1875 62.526371 6729.64209 70.475777 6409.976074 73.076767 374317.46875 77.039322 7030.256348 79.054672 17063.232422 84.081421 10509.567383 85.076622 539615.0625 85.081123 7995.11377 87.092163 52428.730469 87.60968 8220.126953 91.054489 39899.128906 92.551277 29996.259766 93.064499 12175.961914 93.070374 209497.703125 94.065727 7322.923828 99.092033 8682.248047 104.049507 15239.759766 105.07019 103112.1875 106.073318 11331.001953 107.085831 640540.5 107.091232 8831.833008 109.064407 12869.714844 109.101517 10485.032227 111.04422 14284.279297 117.045021 8150.391602 117.057243 26835.484375 118.052803 7973.544434 119.060463 16041.175781 119.085747 41276.484375 119.094582 7309.261719 120.044121 17124.337891 120.057098 133772.421875 120.093887 8492.530273 121.101646 10102.163086 122.096527 82989.296875 123.099777 24183.800781 124.102707 7015.98584 131.06041 12761.271484 133.101227 16378.826172 135.095337 35376.066406 135.099442 18375.791016 135.116791 5565356.0 135.133636 37656.496094 135.13797 43353.804688 135.144241 14395.827148 136.039307 15653.446289 136.120041 16861.458984 137.096512 15697.826172 137.132217 7649.292969 138.1026 14130.573242 139.122635 17735.375 142.033279 26352.615234 144.080688 3015271.75 146.059937 99217.828125 147.055252 29007.447266 147.067551 195786.5625 148.039215 34074.914062 150.127808 19064.208984 151.123154 14695.740234 152.034073 15284.381836 152.143494 7441.896973 153.127289 7988.989746 160.075623 70495.648438 161.078995 8954.022461 161.107162 684750.4375 161.121323 8727.819336 162.127899 8015.895996 164.033905 42282.78125 165.101913 31534.328125 166.049103 14588.75 167.142975 13394.185547 168.028824 104341.46875 174.09137 105586.40625 175.050079 17445.71875 175.094666 12070.816406 176.058075 11455.083008 178.158768 65682.421875 181.060593 877301.5625 182.117325 10693.614258 182.153778 54816.9375 191.154297 8300.31543 193.060669 2068826.75 193.169937 7593.429688 195.185455 177635.5625 196.169281 9142.890625 200.164261 9260.330078 202.143463 20012.466797 207.185272 218808.421875 208.144379 31614.945312 208.168411 10837.776367 209.148819 35472.449219 209.165085 14448.02832 209.200897 11771.211914 210.039536 218407.40625 210.149002 15397.688477 210.184692 68650.117188 210.220078 15985.162109 211.071106 810772.6875 221.056122 10198.94043 221.164703 24799.642578 222.148911 10548.402344 222.196609 20101.177734 223.198853 17332.25 224.656937 6938.067871 227.065933 104989.179688 227.177216 107628.648438 227.211426 439556.53125 238.145889 35820.296875 239.065918 3061852.25 239.149902 109242.929688 239.175171 211539.46875 239.211533 594911.6875 239.247711 15481.180664 240.141663 462894.15625 300.470764 7845.867188 329.29483 101192.632812 342.848785 7208.960938 361.173431 11946.810547 361.211853 46032.097656 361.246735 23698.939453 361.28891 30023.302734 361.321442 434904.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016349650 PEPMASS=325.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC3=C(C)C=CCC3(C)C)c2c1 INCHI=InChI=1S/C21H28N2O/c1-15-6-5-10-21(2,3)19(15)14-22-11-9-16-13-23-20-8-7-17(24-4)12-18(16)20/h5-8,12-13,22-23H,9-11,14H2,1-4H3 INCHIAUX=SQCNSFIUHDDFLV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349650 SCANS=6623 50.778759 4381.727051 56.04163 2731.541992 56.652748 2578.246338 70.825531 2939.280029 71.061157 67024.492188 74.546783 3036.296631 77.039581 3157.087158 79.054832 9161.570312 81.291023 5999.382324 84.016006 3829.081543 86.097023 11260.25293 86.107323 3210.110352 89.040039 2967.291992 91.054779 23771.119141 92.552887 10922.266602 93.070419 40285.925781 95.085892 3568.582275 103.054802 10277.392578 105.070229 596764.375 107.085747 61007.269531 109.101517 36025.527344 112.409752 3000.209473 114.086151 3605.82373 118.065598 6004.020508 119.085609 17611.765625 121.101334 9661.455078 123.117081 4766.827148 130.065414 9587.573242 131.07312 11214.891602 133.100876 17705.105469 135.106186 8546.290039 135.11676 325102.6875 143.072906 5638.711426 144.081161 16546.705078 145.101334 10797.112305 147.116272 18120.347656 148.112305 4821.293457 150.127457 6881.4375 156.174835 10660.146484 159.067886 29799.253906 160.075684 14150.979492 161.133377 5608.35791 162.092209 5926.367188 163.148026 3567.564453 164.143188 94849.476562 174.032547 6152.132812 174.059875 38982.777344 174.066956 38226.855469 174.091248 5859501.5 176.106613 22535.259766 176.142838 15494.195312 182.154114 6160.891602 186.091995 27929.207031 191.117767 30541.050781 196.20639 11423.324219 199.147751 5539.810059 203.079254 10109.313477 203.117706 1562604.0 203.154968 62157.589844 204.162216 27991.947266 217.945633 3673.194092 221.107132 159267.359375 222.881866 3540.961182 233.164307 7585.800293 234.114807 48881.644531 249.280853 3884.203125 255.210083 23588.484375 269.199829 15922.811523 308.200867 13405.239258 311.172241 3446.889893 325.089447 19460.234375 325.106567 11784.762695 325.169495 2572193.0 325.228577 100673.265625 325.263641 436552.75 325.323914 2985.357422 325.358826 14127.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016349651 PEPMASS=325.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC3=C(C)C=CCC3(C)C)c2c1 INCHI=InChI=1S/C21H28N2O/c1-15-6-5-10-21(2,3)19(15)14-22-11-9-16-13-23-20-8-7-17(24-4)12-18(16)20/h5-8,12-13,22-23H,9-11,14H2,1-4H3 INCHIAUX=SQCNSFIUHDDFLV-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349651 SCANS=6624 51.478531 15145.220703 55.055149 14496.113281 56.951679 12049.207031 61.37228 15048.716797 66.954071 15586.087891 77.039413 21145.488281 79.054863 60978.1875 91.054749 115800.195312 91.164017 16556.300781 92.553009 38811.589844 93.064407 38749.15625 93.070343 701960.4375 95.049599 18070.056641 100.463287 16193.450195 103.053787 18212.429688 105.07003 117078.242188 107.085854 2256406.5 109.065208 21572.939453 115.054123 19164.769531 119.085854 150649.8125 120.09317 23868.78125 121.092644 15786.640625 121.101433 131833.34375 125.387177 14486.047852 130.06485 44725.59375 131.073166 36213.769531 131.563614 16552.964844 133.101242 68093.734375 135.089279 46609.230469 135.095428 139598.078125 135.099701 114890.453125 135.116776 20925834.0 135.133881 125255.648438 135.138184 167195.546875 135.144135 53636.949219 135.161896 23935.689453 137.0961 36882.96875 137.133133 21720.496094 139.903244 16459.175781 143.072998 57879.171875 144.081161 91382.710938 147.091232 21325.539062 148.075867 28063.054688 154.431168 18976.154297 158.059677 23130.060547 159.067657 263099.375 160.075546 91786.53125 162.091446 41548.433594 164.143234 166136.34375 172.095657 25779.390625 174.033295 43571.0625 174.041702 43156.875 174.059464 224075.484375 174.066727 161082.0 174.091232 37848424.0 174.115906 210198.984375 174.122513 256131.734375 174.131821 98837.914062 174.151062 17242.568359 174.156982 37773.761719 176.106293 86920.914062 186.091888 126281.570312 188.10733 59067.964844 189.101227 26558.869141 191.117676 2276762.5 191.135544 45091.269531 194.154449 17454.802734 200.107224 18649.279297 203.117676 4977296.5 226.12291 22629.386719 252.137741 470956.09375 308.200531 893217.875 308.230438 20387.3125 325.189117 32616.757812 325.226227 342897.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349652 PEPMASS=265.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(=N)NCCCCN)C(C)(C)CC=C1 INCHI=InChI=1S/C15H28N4/c1-12-7-6-8-15(2,3)13(12)11-19-14(17)18-10-5-4-9-16/h6-7H,4-5,8-11,16H2,1-3H3,(H3,17,18,19) INCHIAUX=AAQHSADQDQGIRB-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349652 SCANS=6625 53.351662 9473.28125 60.05648 243570.21875 69.070427 13588.865234 70.062103 22498.503906 70.065903 379627.6875 70.45401 12093.283203 72.081543 423498.6875 83.060837 42224.789062 84.064247 14194.624023 84.08139 1334148.0 84.085709 14724.920898 84.086769 15130.671875 86.761528 12666.024414 91.054619 19353.394531 92.550323 29029.96875 93.07045 98378.6875 95.060738 148236.5625 96.064034 87249.859375 97.076347 48238.054688 105.070312 129743.460938 107.085823 336742.46875 109.101357 59987.046875 109.866829 13373.227539 110.104683 47769.855469 112.087273 512649.6875 113.08432 23510.533203 113.090721 170317.671875 114.102837 1802052.0 114.109077 26042.320312 119.085892 13269.450195 124.087067 492317.0 125.090607 332627.375 126.093353 15788.845703 126.102524 99036.398438 126.301117 13333.863281 130.065292 67448.445312 131.12915 3369918.5 131.14946 17641.253906 135.095383 33960.113281 135.116791 4694899.5 135.138168 43805.074219 136.119934 50916.101562 138.102448 20950.730469 143.129089 2771884.75 143.152588 20379.460938 146.096497 14861.431641 151.407242 15042.166992 152.118301 14590.688477 153.124771 13350.878906 154.130508 30232.242188 164.118805 17475.992188 164.143539 30360.277344 165.121704 27020.996094 165.1465 75255.015625 182.153961 33051.171875 183.157425 50941.804688 188.790237 12165.883789 190.133881 57991.949219 191.137222 167180.5625 199.263504 12850.006836 206.189743 76102.117188 247.199539 1851596.5 265.154114 167928.0625 265.209747 3414798.0 265.238495 4529427.5 265.266266 49549.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016349653 PEPMASS=265.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCCNC(=N)N)C(C)(C)CC=C1 INCHI=InChI=1S/C15H28N4/c1-12-7-6-8-15(2,3)13(12)11-18-9-4-5-10-19-14(16)17/h6-7,18H,4-5,8-11H2,1-3H3,(H4,16,17,19) INCHIAUX=OBHFBRQOHPHFNI-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349653 SCANS=6626 53.351662 9473.28125 60.05648 243570.21875 69.070427 13588.865234 70.062103 22498.503906 70.065903 379627.6875 70.45401 12093.283203 72.081543 423498.6875 83.060837 42224.789062 84.064247 14194.624023 84.08139 1334148.0 84.085709 14724.920898 84.086769 15130.671875 86.761528 12666.024414 91.054619 19353.394531 92.550323 29029.96875 93.07045 98378.6875 95.060738 148236.5625 96.064034 87249.859375 97.076347 48238.054688 105.070312 129743.460938 107.085823 336742.46875 109.101357 59987.046875 109.866829 13373.227539 110.104683 47769.855469 112.087273 512649.6875 113.08432 23510.533203 113.090721 170317.671875 114.102837 1802052.0 114.109077 26042.320312 119.085892 13269.450195 124.087067 492317.0 125.090607 332627.375 126.093353 15788.845703 126.102524 99036.398438 126.301117 13333.863281 130.065292 67448.445312 131.12915 3369918.5 131.14946 17641.253906 135.095383 33960.113281 135.116791 4694899.5 135.138168 43805.074219 136.119934 50916.101562 138.102448 20950.730469 143.129089 2771884.75 143.152588 20379.460938 146.096497 14861.431641 151.407242 15042.166992 152.118301 14590.688477 153.124771 13350.878906 154.130508 30232.242188 164.118805 17475.992188 164.143539 30360.277344 165.121704 27020.996094 165.1465 75255.015625 182.153961 33051.171875 183.157425 50941.804688 188.790237 12165.883789 190.133881 57991.949219 191.137222 167180.5625 199.263504 12850.006836 206.189743 76102.117188 247.199539 1851596.5 265.154114 167928.0625 265.209747 3414798.0 265.238495 4529427.5 265.266266 49549.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016349654 PEPMASS=311.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Safranal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCONC(=N)N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N4O3/c1-10-5-4-7-15(2,3)11(10)9-18-12(13(20)21)6-8-22-19-14(16)17/h4-5,12,18H,6-9H2,1-3H3,(H,20,21)(H4,16,17,19)/t12-/m0/s1 INCHIAUX=DDVWVBQFULOFRF-LBPRGKRZSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349654 SCANS=6627 53.85981 5696.070801 54.670639 5347.67627 56.050449 10784.123047 57.045471 12122.087891 57.070709 6535.92334 58.040932 17038.916016 59.048611 29865.478516 60.0452 38006.15625 70.06588 282993.875 71.079063 6238.287598 72.045067 115403.75 74.024384 16791.560547 74.060753 42605.628906 76.051224 1326345.875 79.054642 33510.402344 81.758423 6522.447754 84.056419 24837.033203 85.040253 34050.136719 86.060722 8366.713867 91.054466 41103.460938 92.549759 8623.250977 93.064377 11100.588867 93.070374 285831.125 94.052803 5980.620605 95.049843 13314.990234 95.060959 8332.410156 102.055923 95792.054688 102.06649 358793.0 105.070122 47771.800781 107.085823 910576.1875 109.06488 11845.289062 112.087051 9476.650391 114.055161 85350.648438 114.0662 45703.546875 116.082031 174828.453125 118.040672 8471.78418 118.043533 8672.706055 118.050018 668753.8125 119.085632 65067.167969 120.065483 77986.460938 120.093651 7881.980957 123.116653 8160.312988 124.086929 48075.511719 125.090538 17229.597656 129.658447 6956.047363 131.092621 160784.875 132.076569 19428.525391 133.100952 10694.175781 134.362045 7999.697266 135.076904 38900.234375 135.089218 21395.603516 135.095627 66826.820312 135.099777 74799.9375 135.11676 9292976.0 135.134064 28622.703125 135.138489 60914.980469 135.150467 12649.227539 137.096939 9028.606445 138.090942 7827.950195 144.080765 28478.683594 144.113464 9992.394531 145.108032 34365.355469 151.075378 15622.608398 159.087494 328822.4375 160.061081 38386.335938 160.071487 2501595.0 172.108276 8429.808594 174.091141 11979.803711 177.056839 18467.019531 177.066391 50488.996094 177.072922 47377.695312 177.086563 135305.0625 177.098038 7197138.5 177.130753 42635.753906 177.139267 16045.561523 189.083511 9876.84668 189.098007 687648.125 190.159546 22184.333984 247.200745 10213.360352 261.177979 35939.738281 279.189423 9073.042969 279.224091 11144.455078 311.208984 388235.59375 311.248047 61641.363281 332.954926 6847.827148 END IONS BEGIN IONS TITLE=CCMSLIB00016349655 PEPMASS=311.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Safranal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(=N)NOCC[C@H](N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H26N4O3/c1-10-5-4-7-15(2,3)11(10)9-18-14(17)19-22-8-6-12(16)13(20)21/h4-5,12H,6-9,16H2,1-3H3,(H,20,21)(H3,17,18,19)/t12-/m0/s1 INCHIAUX=IYFUKURGHBUQSV-LBPRGKRZSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349655 SCANS=6628 53.85981 5696.070801 54.670639 5347.67627 56.050449 10784.123047 57.045471 12122.087891 57.070709 6535.92334 58.040932 17038.916016 59.048611 29865.478516 60.0452 38006.15625 70.06588 282993.875 71.079063 6238.287598 72.045067 115403.75 74.024384 16791.560547 74.060753 42605.628906 76.051224 1326345.875 79.054642 33510.402344 81.758423 6522.447754 84.056419 24837.033203 85.040253 34050.136719 86.060722 8366.713867 91.054466 41103.460938 92.549759 8623.250977 93.064377 11100.588867 93.070374 285831.125 94.052803 5980.620605 95.049843 13314.990234 95.060959 8332.410156 102.055923 95792.054688 102.06649 358793.0 105.070122 47771.800781 107.085823 910576.1875 109.06488 11845.289062 112.087051 9476.650391 114.055161 85350.648438 114.0662 45703.546875 116.082031 174828.453125 118.040672 8471.78418 118.043533 8672.706055 118.050018 668753.8125 119.085632 65067.167969 120.065483 77986.460938 120.093651 7881.980957 123.116653 8160.312988 124.086929 48075.511719 125.090538 17229.597656 129.658447 6956.047363 131.092621 160784.875 132.076569 19428.525391 133.100952 10694.175781 134.362045 7999.697266 135.076904 38900.234375 135.089218 21395.603516 135.095627 66826.820312 135.099777 74799.9375 135.11676 9292976.0 135.134064 28622.703125 135.138489 60914.980469 135.150467 12649.227539 137.096939 9028.606445 138.090942 7827.950195 144.080765 28478.683594 144.113464 9992.394531 145.108032 34365.355469 151.075378 15622.608398 159.087494 328822.4375 160.061081 38386.335938 160.071487 2501595.0 172.108276 8429.808594 174.091141 11979.803711 177.056839 18467.019531 177.066391 50488.996094 177.072922 47377.695312 177.086563 135305.0625 177.098038 7197138.5 177.130753 42635.753906 177.139267 16045.561523 189.083511 9876.84668 189.098007 687648.125 190.159546 22184.333984 247.200745 10213.360352 261.177979 35939.738281 279.189423 9073.042969 279.224091 11144.455078 311.208984 388235.59375 311.248047 61641.363281 332.954926 6847.827148 END IONS BEGIN IONS TITLE=CCMSLIB00016349656 PEPMASS=288.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Safranal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2ccc(O)c(O)c2)C(C)(C)CC=C1 INCHI=InChI=1S/C18H25NO2/c1-13-5-4-9-18(2,3)15(13)12-19-10-8-14-6-7-16(20)17(21)11-14/h4-7,11,19-21H,8-10,12H2,1-3H3 INCHIAUX=CPNHWHDWHHTCEC-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349656 SCANS=6629 57.07074 42965.640625 59.953419 32689.033203 62.484169 29374.748047 62.594872 33332.933594 77.039413 38829.429688 79.054863 111807.679688 81.070503 205146.6875 90.993851 32040.908203 91.054443 285633.28125 92.549294 107001.953125 92.555443 62477.246094 93.070297 891606.5625 95.049294 36909.269531 95.086029 332260.4375 105.070343 163105.9375 106.065498 70554.484375 107.049629 54037.855469 107.079819 76107.992188 107.0858 2864219.25 107.093483 51695.210938 109.065163 41539.765625 109.101768 74789.703125 119.049263 136068.25 119.085678 172916.46875 120.080788 56632.425781 121.064941 254261.109375 123.043983 134255.28125 131.04924 157904.125 135.044067 776331.0 135.053314 60609.089844 135.095016 188992.1875 135.099731 115325.226562 135.116745 26480370.0 135.13382 167050.921875 135.13797 181109.078125 137.051147 241777.734375 137.059555 13123224.0 137.081024 61605.734375 137.12323 34978.132812 137.132263 1050045.25 148.07608 88136.882812 149.047256 41250.5 149.050644 27086.109375 149.059555 1490432.625 152.070496 1034802.0 154.08606 4844941.0 164.070236 128083.390625 166.049667 41585.171875 166.056778 106012.460938 166.086075 16266124.0 166.115097 132199.796875 166.158493 68001.9375 201.804016 37045.695312 270.358154 46866.613281 288.164062 79630.335938 288.195312 578882.3125 309.226227 40129.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016349657 PEPMASS=288.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Safranal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2ccc(O)c(O)c2)C(C)(C)CC=C1 INCHI=InChI=1S/C18H25NO2/c1-13-5-4-9-18(2,3)15(13)12-19-10-8-14-6-7-16(20)17(21)11-14/h4-7,11,19-21H,8-10,12H2,1-3H3 INCHIAUX=CPNHWHDWHHTCEC-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349657 SCANS=6630 53.514 32955.539062 58.671982 34759.273438 69.069908 75451.265625 77.038902 47575.910156 79.054077 180789.328125 81.069588 682097.8125 81.074837 103324.710938 84.080269 38876.519531 86.060013 43373.082031 86.59034 43882.753906 87.043877 66909.570312 91.054703 454891.0 92.548729 67284.390625 92.554062 89231.820312 93.070374 1034780.1875 95.086021 948892.1875 102.961403 44781.15625 104.070427 58584.332031 105.070213 1772756.125 106.064728 175031.765625 107.04866 145365.703125 107.085869 2911851.75 107.092827 87166.65625 109.101402 351581.125 112.075508 136681.25 115.075493 97689.46875 116.070267 119630.46875 118.065277 1107028.5 119.049156 200739.84375 119.068123 61482.929688 119.085228 191562.296875 120.080429 218723.921875 121.064972 1262168.25 121.10128 364180.15625 122.087791 58430.285156 122.096603 1579235.75 123.044128 230072.34375 123.116371 113604.648438 124.086243 47506.714844 125.096153 223745.421875 127.112022 71408.765625 130.085846 170558.8125 131.049011 294959.4375 133.100769 126825.601562 134.096451 1794104.5 135.033447 62559.953125 135.044067 2967779.5 135.052338 44085.839844 135.054642 93421.585938 135.095291 124106.15625 135.116806 24405988.0 135.125183 398044.03125 136.047089 156399.21875 136.075653 603217.0 136.120087 304346.9375 137.059631 17930318.0 137.068314 267856.90625 137.080978 74157.984375 137.094727 106314.421875 137.12381 157547.078125 137.13237 2343899.25 137.143234 85198.242188 139.111557 201975.015625 145.083405 43528.410156 148.041 142863.546875 148.075638 199994.875 149.050461 63114.394531 149.059692 2753686.75 149.07196 101016.039062 150.037674 57523.660156 150.091309 1328941.0 152.070618 1238905.375 154.086166 4016036.0 154.134171 73702.492188 164.058365 81698.8125 164.070465 5156240.0 165.074097 318072.65625 166.049744 200050.15625 166.056915 292964.875 166.064194 333253.78125 166.074295 496480.9375 166.086182 32435624.0 166.102356 110813.625 166.13208 61414.527344 167.107681 134489.90625 174.092834 54298.5625 182.191498 66943.1875 202.143921 64727.535156 214.124252 182308.828125 224.166962 47770.34375 228.19754 182839.5625 240.173996 530312.4375 242.191147 268758.375 252.176834 97611.007812 256.199493 201781.78125 270.157623 96605.476562 270.188751 309858.78125 271.192505 124780.351562 288.134399 111915.617188 288.199524 3172472.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349658 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) INCHIAUX=ILBBUABYDDWOOM-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349658 SCANS=6631 52.190491 69605.578125 66.356949 60323.382812 66.786697 69726.773438 68.050148 183626.671875 69.034317 246785.890625 70.065826 2028393.0 77.851089 74792.382812 79.05484 124542.484375 81.360107 71697.328125 83.06118 104754.242188 84.251343 70181.484375 86.060593 1190084.75 87.044594 5519481.5 87.050018 185061.921875 91.054688 291691.0 92.551277 247677.953125 93.070389 2103223.75 98.047577 168227.234375 98.050247 120416.148438 98.060417 28317844.0 104.065559 109038.242188 104.0709 6083296.0 105.07029 250711.65625 107.078377 156944.75 107.08046 104434.9375 107.085793 4800336.5 115.207283 80100.617188 116.033493 84638.179688 116.053757 550560.125 116.057503 397551.46875 116.070763 80999920.0 116.087967 433264.4375 117.070183 327868.71875 119.085587 305828.46875 135.077454 103107.351562 135.089218 165382.40625 135.095566 445694.03125 135.099594 353299.5625 135.116714 54184092.0 135.138214 318415.90625 203.822739 87780.945312 238.144943 143565.125 238.179703 5039141.0 238.227234 482322.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016349659 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) INCHIAUX=ILBBUABYDDWOOM-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349659 SCANS=6632 65.233902 88063.539062 68.050491 130462.632812 69.034302 179204.5 70.065826 1627376.875 70.401733 88672.382812 79.054916 164257.578125 83.060928 231268.234375 86.060539 1595508.625 87.044617 5404702.0 87.050034 219715.125 91.054749 340430.625 92.549911 326850.28125 93.070381 2598707.5 98.060463 24018282.0 98.073692 171154.078125 104.070961 12014171.0 105.070282 439014.84375 107.078346 153587.828125 107.085854 8091717.0 107.093399 207351.5625 116.05368 418451.28125 116.070824 71448384.0 116.087959 422892.59375 116.092583 149378.546875 117.069763 728419.9375 119.085854 474111.375 120.093643 114537.234375 135.09549 752709.0625 135.099731 672058.3125 135.116776 100349352.0 135.133881 534761.75 135.138107 700745.5 135.144516 237031.21875 135.162308 127194.507812 137.096237 176496.59375 148.311356 127954.007812 213.385147 120252.734375 238.144424 171014.734375 238.153351 168511.40625 238.179718 3813277.25 238.227554 1198440.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349660 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCC(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2/c1-11-6-4-8-14(2,3)12(11)10-15-9-5-7-13(16)17/h4,6,15H,5,7-10H2,1-3H3,(H,16,17) INCHIAUX=ILBBUABYDDWOOM-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:4771 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349660 SCANS=6633 57.070751 103052.796875 57.305531 1446.541382 58.94582 1701.431274 63.668091 1543.504395 63.982899 1533.422363 66.532532 1793.56311 66.878929 1688.218262 69.298409 1652.450317 75.331734 1541.068359 88.949783 1990.501831 91.175659 2039.274902 92.549767 6268.100586 105.070122 3170.985107 107.049667 2332.850342 116.07077 6678.15332 117.069809 2071.368652 119.085411 6609.743164 121.065041 3184.791016 135.116653 7820.82959 137.059967 9655.384766 137.095673 13068.416992 147.080383 9425.746094 151.075256 44402.519531 163.075195 4731.649414 165.090942 204043.484375 178.09407 3588.845703 192.138092 1961.869019 203.1436 2375.966553 203.912949 1978.605469 220.133347 4463.284668 221.15332 120720.09375 223.096252 7928.419922 232.543304 2041.865479 238.143738 5189.634277 END IONS BEGIN IONS TITLE=CCMSLIB00016349661 PEPMASS=246.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]cn2)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23N3/c1-12-5-4-7-15(2,3)14(12)10-16-8-6-13-9-17-11-18-13/h4-5,9,11,16H,6-8,10H2,1-3H3,(H,17,18) INCHIAUX=XJEAXGXDYUFQQT-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349661 SCANS=6634 53.379051 132793.78125 58.039459 138558.171875 60.25032 147676.59375 72.759064 159842.109375 83.060852 339450.53125 85.286613 167901.5625 91.054581 350188.5 92.553673 318827.78125 93.070427 907583.0625 95.056023 139513.953125 95.060799 9551197.0 95.066948 398235.0625 97.076538 316411.125 99.092087 431067.65625 101.107903 191531.75 101.881104 185804.96875 107.060768 1279936.125 107.085838 2830352.0 109.064072 345301.15625 112.087173 35952372.0 124.068199 771488.25 124.087021 130487264.0 135.11676 40361920.0 203.084183 309204.90625 246.127396 1343658.375 246.196136 14860248.0 246.222717 302666.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349662 PEPMASS=246.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]cn2)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23N3/c1-12-5-4-7-15(2,3)14(12)10-16-8-6-13-9-17-11-18-13/h4-5,9,11,16H,6-8,10H2,1-3H3,(H,17,18) INCHIAUX=XJEAXGXDYUFQQT-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349662 SCANS=6635 50.977009 40642.570312 56.899971 39182.234375 58.290291 43908.472656 83.06089 202703.3125 88.868851 50386.277344 91.054771 72626.507812 92.550797 125836.101562 93.070374 340874.71875 95.05175 79802.492188 95.060822 3385185.75 96.921387 45626.078125 97.076553 161897.40625 107.060822 481862.46875 107.080177 28546.873047 107.085793 1327081.25 109.064369 92660.179688 112.087158 15331460.0 112.103142 85796.0 124.068039 256705.109375 124.086998 46739908.0 124.106087 315777.78125 124.122032 71553.765625 125.052567 54554.007812 130.086517 125540.75 135.116745 16411419.0 150.475082 47718.039062 197.957138 56433.59375 212.314606 55661.53125 246.12735 83749.34375 246.196106 6025467.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349663 PEPMASS=246.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]cn2)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23N3/c1-12-5-4-7-15(2,3)14(12)10-16-8-6-13-9-17-11-18-13/h4-5,9,11,16H,6-8,10H2,1-3H3,(H,17,18) INCHIAUX=XJEAXGXDYUFQQT-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349663 SCANS=6636 77.142906 402759.125 79.054741 400039.1875 79.407082 347491.9375 81.163132 389578.125 83.060928 1492666.125 92.552513 1735116.25 93.070427 4930083.0 95.060867 34439164.0 95.065773 561740.25 97.076378 737025.6875 105.069939 547425.3125 107.060837 3490047.5 107.085892 15123268.0 109.06369 1020841.875 112.087196 163291920.0 112.103111 1056396.375 115.685303 373067.8125 119.08535 674990.0625 122.109016 397112.15625 124.0681 1973574.25 124.087051 381978048.0 124.106117 2742723.25 124.110764 976308.3125 129.22493 469385.59375 135.116791 175257680.0 135.138199 1359647.125 246.196243 50399360.0 267.697876 418865.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349664 PEPMASS=323.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCCCNC(=N)N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H30N4O2/c1-12-7-6-9-17(2,3)13(12)11-21-14(15(22)23)8-4-5-10-20-16(18)19/h6-7,14,21H,4-5,8-11H2,1-3H3,(H,22,23)(H4,18,19,20)/t14-/m0/s1 INCHIAUX=LHDMIFSDEYWAHU-AWEZNQCLSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349664 SCANS=6637 52.09296 5304.71582 55.055279 7631.675781 56.050411 8134.888672 59.046398 5953.015137 59.048908 10634.30957 59.469799 6075.43457 60.056461 60292.832031 65.039749 9657.693359 66.393837 5265.333984 69.070778 7021.322266 70.065849 12254.045898 73.064636 11583.804688 74.024803 6400.016113 74.928497 5601.691895 75.044617 9772.180664 77.039528 11550.634766 79.054771 12883.753906 80.80954 8591.739258 82.065697 6886.89502 84.070969 16027.919922 84.081383 2469250.25 84.092003 16962.763672 85.065407 12782.606445 86.096992 62788.957031 88.420273 5313.630859 91.054688 28275.275391 92.549171 14033.844727 92.554268 8822.220703 92.559624 6511.210938 93.070427 207531.0625 93.07476 4710.895996 95.050087 9215.828125 96.081017 6613.827148 97.076447 28344.175781 98.096848 471049.75 98.103447 12745.876953 99.092056 140347.84375 102.092117 8570.010742 105.070183 241774.328125 107.078201 10759.302734 107.085854 672227.6875 107.10173 6234.908691 109.064713 8184.129395 109.07637 10424.146484 111.092377 30842.673828 112.075943 26228.724609 114.091904 21273.072266 115.123177 7600.808105 119.085617 45643.03125 121.064636 8485.576172 122.068176 10257.495117 123.116859 9998.03125 124.087387 8933.333008 124.119797 10653.762695 126.102669 1338046.0 127.086594 54745.582031 128.071152 7669.911133 128.118179 73721.28125 128.356308 5924.087891 129.101868 29938.044922 130.072083 9102.730469 130.086258 619552.375 135.076889 11603.55957 135.089279 15172.992188 135.095459 42750.699219 135.099716 33786.394531 135.116776 5686083.0 135.133926 29312.458984 135.138138 41555.179688 137.059067 34003.894531 137.095657 9754.25 138.054016 8518.864258 138.062897 26284.007812 140.118271 47295.691406 141.102478 7543.583984 142.086227 127286.710938 144.081482 25372.589844 144.113052 2839890.0 145.083984 26000.941406 145.14473 19318.972656 147.112915 50795.75 152.142548 7348.393066 154.086075 14092.211914 154.097321 36538.53125 154.958374 5550.976074 155.08017 48702.011719 156.113663 8770.28418 157.130707 10782.475586 157.144653 821160.75 160.004837 9731.972656 166.086502 40259.953125 167.090057 38112.371094 171.123352 19199.748047 172.107849 1124184.125 184.060852 13195.62207 184.107529 57207.59375 188.126938 80425.585938 189.068604 18607.621094 189.088699 33498.070312 189.098984 90677.171875 189.106781 68535.070312 189.13446 13303757.0 189.162735 76958.335938 189.170074 87208.625 189.210098 11899.805664 201.134399 771696.875 201.153992 12691.268555 202.142944 8383.459961 204.101349 30736.484375 220.205978 9273.694336 231.118637 7319.71582 263.196014 9305.652344 264.193848 7177.732422 273.178772 25026.197266 277.199371 8993.067383 279.254395 15121.324219 291.188385 17970.591797 305.193878 8295.386719 323.165009 187541.546875 323.214203 105765.703125 323.243622 3099535.25 323.321716 21761.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016349665 PEPMASS=323.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Safranal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(=N)NCCCC[C@H](N)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H30N4O2/c1-12-7-6-9-17(2,3)13(12)11-21-16(19)20-10-5-4-8-14(18)15(22)23/h6-7,14H,4-5,8-11,18H2,1-3H3,(H,22,23)(H3,19,20,21)/t14-/m0/s1 INCHIAUX=NBQQUZWIKBZESQ-AWEZNQCLSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349665 SCANS=6638 52.09296 5304.71582 55.055279 7631.675781 56.050411 8134.888672 59.046398 5953.015137 59.048908 10634.30957 59.469799 6075.43457 60.056461 60292.832031 65.039749 9657.693359 66.393837 5265.333984 69.070778 7021.322266 70.065849 12254.045898 73.064636 11583.804688 74.024803 6400.016113 74.928497 5601.691895 75.044617 9772.180664 77.039528 11550.634766 79.054771 12883.753906 80.80954 8591.739258 82.065697 6886.89502 84.070969 16027.919922 84.081383 2469250.25 84.092003 16962.763672 85.065407 12782.606445 86.096992 62788.957031 88.420273 5313.630859 91.054688 28275.275391 92.549171 14033.844727 92.554268 8822.220703 92.559624 6511.210938 93.070427 207531.0625 93.07476 4710.895996 95.050087 9215.828125 96.081017 6613.827148 97.076447 28344.175781 98.096848 471049.75 98.103447 12745.876953 99.092056 140347.84375 102.092117 8570.010742 105.070183 241774.328125 107.078201 10759.302734 107.085854 672227.6875 107.10173 6234.908691 109.064713 8184.129395 109.07637 10424.146484 111.092377 30842.673828 112.075943 26228.724609 114.091904 21273.072266 115.123177 7600.808105 119.085617 45643.03125 121.064636 8485.576172 122.068176 10257.495117 123.116859 9998.03125 124.087387 8933.333008 124.119797 10653.762695 126.102669 1338046.0 127.086594 54745.582031 128.071152 7669.911133 128.118179 73721.28125 128.356308 5924.087891 129.101868 29938.044922 130.072083 9102.730469 130.086258 619552.375 135.076889 11603.55957 135.089279 15172.992188 135.095459 42750.699219 135.099716 33786.394531 135.116776 5686083.0 135.133926 29312.458984 135.138138 41555.179688 137.059067 34003.894531 137.095657 9754.25 138.054016 8518.864258 138.062897 26284.007812 140.118271 47295.691406 141.102478 7543.583984 142.086227 127286.710938 144.081482 25372.589844 144.113052 2839890.0 145.083984 26000.941406 145.14473 19318.972656 147.112915 50795.75 152.142548 7348.393066 154.086075 14092.211914 154.097321 36538.53125 154.958374 5550.976074 155.08017 48702.011719 156.113663 8770.28418 157.130707 10782.475586 157.144653 821160.75 160.004837 9731.972656 166.086502 40259.953125 167.090057 38112.371094 171.123352 19199.748047 172.107849 1124184.125 184.060852 13195.62207 184.107529 57207.59375 188.126938 80425.585938 189.068604 18607.621094 189.088699 33498.070312 189.098984 90677.171875 189.106781 68535.070312 189.13446 13303757.0 189.162735 76958.335938 189.170074 87208.625 189.210098 11899.805664 201.134399 771696.875 201.153992 12691.268555 202.142944 8383.459961 204.101349 30736.484375 220.205978 9273.694336 231.118637 7319.71582 263.196014 9305.652344 264.193848 7177.732422 273.178772 25026.197266 277.199371 8993.067383 279.254395 15121.324219 291.188385 17970.591797 305.193878 8295.386719 323.165009 187541.546875 323.214203 105765.703125 323.243622 3099535.25 323.321716 21761.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016349666 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN2CC(O)CC2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO3/c1-10-5-4-6-15(2,3)12(10)9-16-8-11(17)7-13(16)14(18)19/h4-5,11,13,17H,6-9H2,1-3H3,(H,18,19) INCHIAUX=NKDUVYXTYRCOMX-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349666 SCANS=6639 58.06625 15660.554688 58.090179 17058.027344 68.050034 104076.21875 69.071251 19941.857422 69.214249 16127.913086 79.055107 57623.554688 86.060608 965340.5 88.039383 22912.078125 91.054482 114618.992188 92.550728 30829.035156 93.064491 27734.582031 93.070396 639962.4375 93.075974 39332.699219 95.050056 24042.445312 105.070099 155244.734375 106.07354 71006.859375 107.078323 53153.898438 107.085838 1966655.125 107.093407 45820.988281 109.06443 31527.648438 114.055489 97619.773438 116.070869 251863.0625 119.085861 126519.09375 132.044785 114530.75 132.048859 59547.546875 132.065552 15016224.0 132.08609 102024.421875 135.083328 28062.941406 135.08934 59006.308594 135.095322 183968.09375 135.099548 112117.367188 135.116791 24431724.0 135.133774 162632.5625 135.138184 176663.703125 135.144287 61082.960938 137.09613 22457.595703 140.504364 23869.0 144.06546 4133108.25 144.101944 22081.224609 184.169159 35983.152344 266.154602 149323.765625 266.175171 278802.34375 266.221527 385951.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016349667 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN2CC(O)CC2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO3/c1-10-5-4-6-15(2,3)12(10)9-16-8-11(17)7-13(16)14(18)19/h4-5,11,13,17H,6-9H2,1-3H3,(H,18,19) INCHIAUX=NKDUVYXTYRCOMX-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349667 SCANS=6640 53.03949 6392.413574 57.070621 9978.889648 68.050201 14559.114258 68.476669 6676.464844 69.071068 7181.524902 79.054741 25956.666016 83.060791 12198.489258 86.060623 87915.226562 86.091721 9738.177734 86.096977 208517.453125 88.039841 2734617.0 88.050957 16974.21875 91.054497 43684.851562 92.550377 16204.831055 93.070343 273994.125 95.049797 9359.761719 95.06086 47925.578125 98.09684 29936.068359 100.947952 7496.78125 105.070168 120965.335938 106.073479 70723.945312 107.049339 14946.676758 107.085808 758103.75 109.065407 10731.744141 112.087181 23241.03125 113.083687 9255.518555 114.054741 8720.0 116.070824 147662.9375 116.107193 101810.570312 117.07019 18763.423828 119.085617 67515.296875 122.027199 7725.557129 122.096512 8839.033203 124.086906 97691.867188 126.091972 11499.631836 132.065491 1044253.4375 132.093964 9619.922852 132.101837 511078.75 134.365646 7724.64209 135.044464 39389.761719 135.071106 12216.160156 135.089371 20999.820312 135.095474 49015.476562 135.099731 49873.144531 135.116745 7144399.5 135.133789 38199.429688 135.138168 54240.570312 135.156937 11012.071289 136.120132 16993.951172 137.095581 16319.251953 138.102386 20038.189453 140.026443 8791.678711 140.037445 209248.859375 143.153687 8691.066406 144.06543 2112849.25 144.101761 2099544.0 154.158417 9451.244141 162.090897 15855.375 170.189713 32799.480469 184.132797 10343.786133 184.169373 195980.953125 184.205582 11575.494141 200.839584 8572.273438 225.110413 9222.447266 234.196655 13376.849609 248.172546 13030.865234 248.211411 89562.84375 264.205139 9622.969727 266.178253 1121723.0 266.221863 2301677.75 266.252869 47173.472656 266.267487 19286.736328 266.282349 16874.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016349668 PEPMASS=288.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN2CC(O)CC2C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C15H23NO3/c1-10-5-4-6-15(2,3)12(10)9-16-8-11(17)7-13(16)14(18)19/h4-5,11,13,17H,6-9H2,1-3H3,(H,18,19) INCHIAUX=NKDUVYXTYRCOMX-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349668 SCANS=6641 50.822769 2021.124023 52.124828 2128.681396 60.561859 1911.788086 60.786381 2268.518799 67.597099 2112.248779 69.070641 6437.930664 79.054619 4100.614746 81.070412 5504.985352 86.060463 17307.453125 87.044594 19824.693359 88.039627 9914.5 91.049637 2508.141602 91.054413 14179.137695 92.550423 3799.154053 93.064583 2904.445801 93.070389 45190.253906 95.085861 7998.420898 97.065147 9682.154297 98.059776 2559.256592 101.867691 2740.323975 102.037399 10153.579102 104.033371 18574.357422 104.070908 48125.910156 105.070122 19232.728516 107.078209 3239.865967 107.085823 138610.90625 107.0914 2076.792969 107.093353 4028.435791 109.064529 6062.9375 109.101334 10141.31543 111.116768 10808.253906 112.075996 27996.255859 112.215508 2660.666016 113.060257 2562.4646 115.075569 59342.277344 116.070747 4000.78418 118.065239 5273.296875 119.049278 7263.550781 119.085663 9451.431641 120.080757 5668.422852 120.093102 2647.610107 121.064743 17900.773438 121.101067 13880.40625 122.096687 14600.577148 123.043831 8157.869629 123.080093 3864.412842 123.116859 8233.427734 124.119659 3061.923584 125.059692 2912.514648 130.076889 4332.044434 130.086288 67744.601562 131.049149 8327.933594 134.026978 3447.578613 134.096344 17029.996094 135.043976 10306.730469 135.095459 8865.296875 135.116776 1348920.125 135.138092 9857.904297 136.120102 7546.812988 137.059601 650076.125 137.131943 14688.657227 138.127426 3191.989014 139.102524 3187.73877 139.111603 21342.066406 143.070404 23863.806641 148.042618 27437.898438 148.075668 3361.410156 149.047089 7332.306641 149.05954 79196.140625 150.038177 56651.914062 152.070068 5629.40918 154.047302 263255.0 154.075653 5388.50293 154.086105 233195.75 157.12233 6544.276367 164.070465 30766.472656 165.077316 6310.016113 166.048553 25524.978516 166.086121 1019694.5 166.115173 8276.473633 166.158463 5499.936523 174.091339 12695.189453 202.143906 16069.509766 206.04007 4164.322266 208.132584 5939.836426 214.070129 3221.602295 224.164474 17152.423828 226.104492 3564.284424 228.1492 6947.343262 242.175812 5094.816895 244.114639 3124.931885 247.09169 9343.999023 270.15097 9018.456055 270.175354 4139.099609 279.585724 2779.253906 288.180573 1241904.0 288.233093 24559.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016349669 PEPMASS=332.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2ccc(O)c(O)c2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H25NO4/c1-12-5-4-8-19(2,3)14(12)11-20-15(18(23)24)9-13-6-7-16(21)17(22)10-13/h4-7,10,15,20-22H,8-9,11H2,1-3H3,(H,23,24) INCHIAUX=GFZAGAMSRKEYEA-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349669 SCANS=6642 62.080219 2334.829346 65.039574 2536.628662 73.076767 19373.052734 74.080078 3549.452148 79.054878 6249.961914 81.070259 6424.69043 82.291328 3189.942627 85.076683 30553.619141 86.079987 7556.331055 91.054749 12511.088867 92.549362 10000.53125 93.070412 71571.726562 95.050018 3147.251465 95.061081 3766.475098 95.085953 8044.114746 97.795067 2413.021973 105.07003 15305.708008 107.0783 6851.143066 107.085854 247572.21875 107.093353 6578.218262 108.089027 4690.770508 109.064987 2613.593262 109.101547 6486.754883 111.044449 2646.634521 111.055779 3442.580566 118.065643 5738.055664 119.085747 17591.683594 120.515404 2687.085205 121.064949 8217.96875 121.101089 5452.560547 122.096039 3729.486816 123.117203 8651.480469 124.087029 45152.066406 133.101059 5136.704102 134.060287 4088.550049 134.096542 3569.64209 135.044205 31268.662109 135.089355 5329.503906 135.095551 15048.073242 135.099792 12845.716797 135.116806 2035510.875 135.133957 9198.65625 135.13829 15871.414062 135.876678 2987.251465 136.120209 57810.90625 137.059738 7304.90332 137.096039 5950.34375 137.123383 5052.621582 137.132614 24012.046875 138.136032 8953.417969 139.038925 54290.339844 146.059631 19794.966797 149.059677 4869.403809 150.054901 10441.236328 151.075638 2981.232422 151.111679 7300.831055 152.06015 3700.529297 152.070511 221551.421875 152.118225 11008.341797 152.143723 3888.253906 153.127304 55029.28125 153.146515 3554.706055 161.07959 3628.317627 162.055176 11362.74707 163.038986 10649.053711 164.042679 4066.974854 164.07045 746003.0 164.099625 4821.189941 165.127121 7039.806641 166.085907 19805.541016 169.122559 3674.683838 174.091324 6765.882812 175.097366 3387.19165 176.102386 3040.896729 180.14917 6428.390137 180.175888 2885.009521 181.033112 7220.689941 181.049347 194615.359375 181.177048 3662.377197 192.14949 11027.255859 196.060806 8178.947266 197.201309 12572.780273 198.075989 381141.625 198.16008 95204.429688 198.203873 18339.951172 202.668808 2727.567871 208.060349 9662.338867 209.200897 42001.878906 210.075928 509535.34375 210.160309 49746.050781 210.2043 56065.375 254.174805 4320.27002 256.131622 4563.130371 272.200256 5574.677246 282.195892 7277.817383 300.159424 5564.866211 303.187347 4895.140625 314.194763 5062.533691 315.181824 7757.759766 332.149139 4014.130371 332.188751 34178.199219 332.222687 22353.771484 332.269592 38001.085938 332.312531 36250.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016349670 PEPMASS=332.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(Cc2ccc(O)c(O)c2)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C19H25NO4/c1-12-5-4-8-19(2,3)14(12)11-20-15(18(23)24)9-13-6-7-16(21)17(22)10-13/h4-7,10,15,20-22H,8-9,11H2,1-3H3,(H,23,24) INCHIAUX=GFZAGAMSRKEYEA-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349670 SCANS=6643 52.9193 3438.353027 55.05508 8127.237793 57.07074 16653.488281 62.158588 3781.246582 62.282791 3543.697754 65.039581 8288.935547 67.055611 4546.035156 68.563103 3632.98877 69.070503 6871.904785 74.585571 4695.355469 77.039703 5983.475098 79.055054 35699.273438 81.070374 18417.533203 88.039772 7469.676758 91.054604 92180.460938 92.549637 8634.332031 92.554916 8422.835938 93.070396 459505.5 95.049469 14086.143555 95.085838 37086.8125 101.077606 9135.274414 102.055527 4926.767578 103.054153 8159.0625 105.070107 62108.605469 105.075851 5197.614258 106.065552 10769.867188 107.049332 16702.388672 107.085854 1385846.0 107.100952 10049.830078 108.089256 6692.605957 109.065239 27554.873047 109.101852 21487.748047 111.044487 12896.970703 114.022972 4416.322266 114.055443 5742.375977 118.065117 32433.447266 119.060661 7821.938477 119.085732 105336.859375 120.093597 21743.357422 123.043503 21145.890625 123.079971 5365.032227 123.116997 26154.441406 125.09668 5076.85498 132.06514 8855.12207 133.101227 17416.248047 134.026749 5945.079102 135.044205 182585.015625 135.054489 5831.937012 135.071579 11324.088867 135.07692 4283.77002 135.083237 12323.302734 135.089172 27887.617188 135.095459 80759.195312 135.099808 62797.796875 135.116821 10563616.0 135.134033 52639.679688 135.138306 72522.40625 135.144302 21554.347656 135.15033 12646.34375 135.156357 9776.564453 136.119705 7142.480469 137.059906 23934.990234 137.096451 26550.828125 137.132446 56275.183594 139.030594 6928.33252 139.038788 329546.40625 139.049713 11042.145508 144.080307 8149.759277 146.059814 63686.804688 147.090912 6426.460449 148.042374 8668.375 148.075989 11081.594727 149.059464 14868.454102 150.054962 44462.902344 151.11174 7076.499512 152.070526 1374803.125 153.127884 8116.350098 160.075577 8079.994629 161.079254 7879.321289 162.054764 46022.480469 163.038864 84296.945312 164.042038 19214.445312 164.047958 15824.011719 164.070419 2599792.25 164.099091 16128.769531 166.086044 57824.191406 166.580963 4729.463379 169.12207 8145.130859 174.076187 9552.829102 174.091125 10478.900391 181.049362 1145816.0 181.139313 28860.177734 182.080414 6127.979492 183.101608 9111.02832 194.080872 5976.712891 196.060684 25954.919922 198.037842 16439.574219 198.075958 2125908.5 198.11377 12966.980469 208.060226 20242.609375 210.075912 1582808.375 210.149063 7134.903809 254.174271 12978.387695 268.154938 10153.168945 282.11734 10417.921875 286.144836 4623.200684 300.129242 6242.296875 300.158081 22324.921875 303.185364 9556.770508 314.195312 20657.492188 332.203644 92513.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016349671 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CC(C)C)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H27NO2/c1-11(2)9-14(15(18)19)17-10-13-12(3)7-6-8-16(13,4)5/h6-7,11,14,17H,8-10H2,1-5H3,(H,18,19) INCHIAUX=MXYBLCRNTYQVBG-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349671 SCANS=6644 55.055168 19474.666016 56.645191 10386.597656 69.070473 20145.587891 78.348183 12453.09375 79.054871 41273.550781 86.091713 27566.935547 86.096992 602913.5 88.039848 6333652.5 88.044281 95283.6875 88.050873 49088.957031 91.054588 94537.195312 92.553864 43162.382812 93.070358 635311.8125 93.075073 8759.833984 95.049362 23836.851562 95.060677 42680.628906 96.74762 12167.894531 98.096603 71687.570312 105.070251 78950.0625 107.085854 1779028.125 107.101143 16052.892578 109.064827 36478.390625 112.087067 16490.257812 116.10717 251055.828125 119.085777 112100.289062 120.092972 20499.646484 124.086807 30239.90625 132.093964 22456.576172 132.101868 1578246.375 134.358185 13694.6875 135.071091 19506.900391 135.089508 42265.238281 135.09549 121447.851562 135.099854 138127.890625 135.116776 16555513.0 135.134125 58194.632812 135.138321 117638.632812 135.144287 38792.777344 135.157043 22334.757812 137.095642 37413.296875 141.86232 13533.888672 144.101807 5409846.0 184.168854 82643.265625 200.722687 14160.84668 215.386719 14708.895508 225.109589 188866.03125 226.862701 14235.357422 248.211853 43253.96875 266.180389 99167.789062 266.222931 1022741.125 271.071655 15492.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016349672 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CC(C)C)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H27NO2/c1-11(2)9-14(15(18)19)17-10-13-12(3)7-6-8-16(13,4)5/h6-7,11,14,17H,8-10H2,1-5H3,(H,18,19) INCHIAUX=MXYBLCRNTYQVBG-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349672 SCANS=6645 79.054863 41672.746094 83.534866 16518.191406 86.060593 166478.609375 86.097023 496660.90625 87.908348 16187.702148 88.039871 6018826.0 88.05098 33780.910156 91.054497 149263.140625 92.548828 40275.785156 92.554703 36189.910156 93.064491 24930.8125 93.070396 595572.9375 93.074966 14966.90332 95.04982 20794.525391 95.060806 57382.011719 98.096687 73070.625 105.070213 273718.65625 106.073517 170600.5625 107.04937 40565.015625 107.078308 49529.046875 107.085838 1680989.5 107.093353 47427.730469 109.065086 30278.376953 112.087219 17225.646484 114.05555 22691.865234 116.070763 387755.59375 116.1073 212381.140625 119.085747 167827.65625 120.09343 26223.685547 124.086998 54701.398438 126.092003 20126.367188 132.065536 2631517.75 132.094101 23678.158203 132.101898 1249651.25 135.044083 68680.773438 135.089233 38949.324219 135.095535 114252.742188 135.099579 88853.101562 135.116806 16511772.0 135.133774 95827.96875 135.138321 130869.570312 137.095901 23532.757812 140.037491 542707.8125 144.065491 5385927.0 144.101837 4813781.0 170.190201 78429.34375 184.169312 152439.625 184.206711 19967.082031 248.163727 50953.820312 248.210739 59511.628906 256.919525 19657.353516 266.177887 2436316.0 266.221771 1664042.5 266.253876 31652.212891 266.260925 23977.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016349673 PEPMASS=274.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN(C)CCS(=O)(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H23NO3S/c1-11-6-5-7-13(2,3)12(11)10-14(4)8-9-18(15,16)17/h5-6H,7-10H2,1-4H3,(H,15,16,17) INCHIAUX=GFROFBWBKFNDAL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349673 SCANS=6646 52.40752 3858.992676 55.052689 7345.331543 55.055119 89648.398438 56.05032 38435.09375 57.070599 22887.158203 61.01136 12048.624023 67.054893 17970.935547 68.544632 9405.613281 69.067253 8530.576172 69.070663 120246.09375 70.065887 35180.257812 71.073624 11116.089844 71.086113 8311.765625 73.011322 26221.126953 79.53257 4333.733398 81.070541 62207.703125 83.086128 294869.625 83.090401 4496.342773 87.026901 5862.01416 88.039803 64403.199219 90.037712 132267.84375 91.040939 6125.745605 92.033447 20566.109375 92.551804 12646.415039 93.070427 10912.510742 95.085922 82351.335938 97.101646 162051.140625 98.060371 8179.240723 100.039574 13055.178711 101.04229 6729.223633 102.037582 239476.28125 102.055496 11788.913086 104.033607 45006.941406 104.0532 342118.25 104.0588 4542.928711 105.070267 7157.98877 105.260857 5675.43457 107.085823 6832.133789 109.101143 10904.828125 112.112152 5225.671387 112.923698 5161.330078 113.042267 7389.696777 116.070877 46792.746094 118.03215 30020.845703 119.016373 6460.80957 120.028091 13265.041992 120.047867 9017.620117 121.064934 15535.642578 121.101334 10694.583984 122.026627 10117.981445 122.096443 12461.949219 123.116814 9209.338867 130.032211 6331.831543 133.678055 5427.087891 134.026337 8008.645508 135.044235 6243.976074 135.116623 57023.996094 136.022644 9366.166016 136.042542 81793.875 137.045776 6510.646484 137.132401 200814.765625 137.143021 7950.033203 138.038269 87326.320312 138.04776 6538.131348 138.090942 6171.036133 138.135574 18421.199219 139.137238 15097.542969 140.037491 65792.882812 140.143616 11773.257812 144.084152 83355.007812 148.042511 201591.421875 149.045975 9650.587891 149.095871 12640.007812 150.03804 79070.109375 150.048279 8427.932617 150.091095 18210.986328 151.984512 6959.271973 152.00473 13177.203125 152.011887 31097.082031 152.017059 21935.181641 152.037476 4835351.0 152.057846 34404.703125 152.062775 36431.644531 152.077866 7331.544922 152.117905 20111.050781 154.159119 9813.407227 156.174713 80095.476562 158.099533 16220.085938 158.117935 8445.831055 164.071457 5573.735352 168.174133 9747.335938 170.189941 10469.165039 182.189514 8813.249023 187.151352 20737.648438 194.190292 78553.8125 196.621094 5977.70166 211.132874 5467.475098 211.151245 28161.945312 211.559998 5943.166504 216.105194 64441.191406 226.763885 5859.694336 228.177826 1679855.0 228.223572 10407.797852 240.195114 14848.841797 242.174225 36709.453125 256.148285 8423.337891 256.172638 46328.152344 256.194885 8117.517578 274.183136 3649240.75 274.246002 28378.712891 274.277588 8612.5625 292.296692 5894.928223 END IONS BEGIN IONS TITLE=CCMSLIB00016349674 PEPMASS=274.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN(C)CCS(=O)(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H23NO3S/c1-11-6-5-7-13(2,3)12(11)10-14(4)8-9-18(15,16)17/h5-6H,7-10H2,1-4H3,(H,15,16,17) INCHIAUX=GFROFBWBKFNDAL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349674 SCANS=6647 58.065922 5962.967773 73.644318 1987.270508 79.054939 2600.512939 80.76033 1900.412842 81.070381 5190.468262 83.086029 3346.561523 89.293243 2055.507812 91.054459 2701.365967 92.552673 2825.477539 93.070389 12633.423828 95.060883 4409.723145 95.085876 9763.62793 96.397881 2396.096436 97.791344 2283.791992 99.609451 2191.931396 104.053284 2217.985596 105.07019 35683.222656 107.085777 36642.402344 109.101433 14180.202148 112.087387 8803.99707 116.07045 3158.249512 119.085892 4486.074219 120.080406 3121.69873 121.064903 59475.101562 121.073708 2925.990967 122.027473 2733.048828 122.068123 3881.561768 122.096352 30060.375 123.958359 2201.22168 124.086929 25410.900391 126.102898 2562.602783 133.03154 4014.383545 134.096512 24730.121094 135.116684 337605.65625 135.127426 5676.12207 136.120605 3346.433594 137.122681 4505.48291 137.132248 29256.619141 138.091293 16735.623047 138.101273 3815.888916 140.037415 509655.5 140.060165 3109.257324 140.081421 13496.274414 140.117783 18493.837891 150.091278 73850.226562 151.094559 3536.819824 152.03743 306758.90625 152.117874 29853.615234 153.127197 8846.862305 163.111465 3008.118652 174.091125 40613.230469 191.117188 3167.152832 192.138458 5156.717285 193.095291 2531.984131 200.143204 3654.536865 200.164398 2442.267822 212.258514 2133.781494 216.149429 4574.525879 222.964066 2173.425049 228.17778 14837.483398 240.112244 3690.130371 246.197128 4789.007324 256.188019 18820.828125 274.100433 8014.893555 274.151428 5479.615723 274.186432 60776.425781 274.215668 128739.515625 274.251495 9902.547852 281.409882 2622.273682 END IONS BEGIN IONS TITLE=CCMSLIB00016349675 PEPMASS=296.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN(C)CCS(=O)(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H23NO3S/c1-11-6-5-7-13(2,3)12(11)10-14(4)8-9-18(15,16)17/h5-6H,7-10H2,1-4H3,(H,15,16,17) INCHIAUX=GFROFBWBKFNDAL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349675 SCANS=6648 50.634491 15561.22168 50.94434 15020.032227 54.8694 13680.496094 55.458488 13762.90625 56.05048 79767.992188 58.065849 38029.992188 68.050217 782637.0625 68.053177 12507.006836 70.065849 200792.875 73.992592 16735.580078 74.060638 53142.75 81.386864 15669.425781 86.060608 965910.25 86.3694 18397.169922 88.039833 338950.96875 90.12323 17554.957031 91.054878 19809.533203 92.279007 17999.113281 93.070412 120882.023438 96.044853 33498.980469 98.06002 21833.820312 102.055298 250096.109375 104.070976 424545.625 105.07032 39414.117188 107.085823 293170.59375 114.055183 8032349.5 114.071503 54216.226562 116.070839 55662.125 117.316628 17052.326172 119.085564 21627.833984 120.06562 25003.472656 128.070465 203852.140625 132.038788 40347.03125 132.044754 89957.273438 132.049103 79730.0 132.065491 14243761.0 132.082062 85493.375 132.086212 115816.625 132.105164 28967.898438 135.116745 3119274.25 136.120575 23273.935547 140.037338 67534.882812 144.065338 142099.28125 144.081253 30811.748047 145.049454 60874.265625 145.084427 23648.914062 146.080978 191514.46875 152.037231 41976.074219 156.06488 118536.390625 162.019363 971033.3125 162.033157 33895.464844 162.075638 157716.40625 174.019104 40681.429688 174.035828 47518.191406 174.044434 79788.757812 174.05159 72982.21875 174.075928 14595010.0 174.107101 97223.195312 181.658203 17437.138672 192.148453 19989.257812 250.189651 29274.644531 263.016235 19268.613281 279.181213 473308.9375 296.128265 33891.019531 296.192719 289534.4375 296.234497 278965.59375 296.268097 25866.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016349676 PEPMASS=291.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN(C)CCS(=O)(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H23NO3S/c1-11-6-5-7-13(2,3)12(11)10-14(4)8-9-18(15,16)17/h5-6H,7-10H2,1-4H3,(H,15,16,17) INCHIAUX=GFROFBWBKFNDAL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349676 SCANS=6649 54.495461 2007.137573 58.065868 5305.786133 69.070793 4423.663574 70.073677 2192.204102 71.15976 2335.716797 79.054916 4128.841797 79.813477 2645.570557 81.070534 39132.457031 82.073723 18591.660156 83.867264 2452.053223 86.911827 2502.307861 90.728699 2779.648193 91.054543 5799.382324 92.55201 17808.164062 93.070381 22223.144531 95.08596 34091.492188 96.089157 27735.166016 96.995697 4833.260742 105.070213 63828.65625 106.073547 47307.585938 107.0858 69145.617188 108.08918 6266.325684 109.06501 2634.094727 109.101578 21681.125 110.104668 8960.084961 111.080833 7504.287109 112.084328 3402.497803 119.085579 7660.46875 121.064651 27234.560547 122.027077 5085.04248 122.0681 20627.480469 122.096527 104664.453125 123.043617 4698.364258 123.100113 65267.03125 123.116882 71121.65625 123.125816 3756.771729 124.087486 3549.383057 124.1203 63655.5625 125.09597 9552.099609 126.099579 8820.201172 130.065262 24989.621094 131.048996 4170.166504 131.068649 20238.115234 134.096222 7293.226562 135.099854 13702.125977 135.116776 1381025.0 135.138077 10438.960938 136.11998 32626.199219 137.059631 211883.0625 137.096237 2762.791992 137.123291 15990.71875 137.132477 72596.640625 138.062958 174069.453125 138.091263 9639.202148 138.126999 5536.849609 138.135681 92487.28125 139.06488 9595.008789 139.094177 7508.453613 140.014999 17047.019531 140.019302 13098.795898 140.037476 2646560.75 140.054825 13405.604492 140.060043 20819.445312 140.066559 11023.132812 140.085449 4207.033691 144.080612 37791.796875 145.084167 32510.416016 149.059631 40016.761719 150.063187 35041.933594 151.111801 8624.995117 152.025162 2374.318115 152.037399 79981.539062 152.115067 10651.397461 153.118866 4326.474121 154.086044 66596.382812 154.130936 3846.772217 155.089584 54003.191406 156.077805 7799.536621 156.091675 4392.442871 161.05983 5257.050293 161.107117 11241.435547 162.06337 6355.318359 162.110519 11750.220703 166.086105 445649.46875 167.089584 449053.90625 168.091019 16040.175781 169.093613 10461.712891 272.438416 3026.656738 273.204956 9623.5 274.146454 91275.945312 274.186737 13948.010742 291.149475 3369.686035 291.214417 462133.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016349677 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Safranal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H25NO4/c1-10-7-6-8-16(4,5)13(10)9-17-14(15(19)20)11(2)21-12(3)18/h6-7,11,14,17H,8-9H2,1-5H3,(H,19,20)/t11-,14+/m1/s1 INCHIAUX=QBWNVWYKOZYADG-RISCZKNCSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349677 SCANS=6650 50.100658 4132.065918 53.213299 4107.947266 54.46381 4079.981445 56.05051 23198.818359 58.066071 10904.505859 63.425159 4713.709961 68.046539 11267.265625 68.050217 202712.0 69.863823 4515.332031 70.065804 63594.632812 72.235893 4601.176758 74.060677 17543.285156 86.0606 247350.6875 88.039864 87176.625 91.054466 9769.40625 92.550163 15166.356445 92.555412 5770.885254 93.070381 40789.558594 95.060867 14185.165039 102.055313 61908.683594 104.070877 98036.539062 105.070259 63033.371094 107.085777 86121.101562 112.08728 17881.914062 114.038254 17499.480469 114.055161 1839246.125 116.071022 22867.339844 119.086037 6746.069824 121.064743 12236.811523 122.096237 5575.456055 124.086983 27809.833984 125.090286 8716.427734 126.093117 7091.022461 128.070312 51660.523438 130.977158 11052.28418 132.0448 28170.107422 132.049408 11918.226562 132.065475 3489502.25 132.086029 20848.130859 132.09201 10165.426758 135.11673 712421.1875 136.120102 19297.988281 138.102615 11994.245117 140.037704 13806.545898 143.105804 5452.365234 144.065689 33024.476562 144.080521 31111.96875 145.049362 13450.161133 145.084518 28387.076172 146.080841 42075.226562 156.06517 19232.308594 162.019363 212685.546875 162.075638 37922.863281 174.019348 685840.375 174.031754 11043.355469 174.04425 25519.095703 174.075897 2991189.5 174.107986 22057.316406 192.148911 11895.577148 232.181763 8694.618164 250.191147 55661.347656 264.205597 6143.038574 278.182495 8634.53125 278.211792 17713.876953 279.181335 82351.734375 296.129639 49222.792969 296.195435 359150.03125 296.234833 304324.90625 296.26828 15870.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016349678 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Safranal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H25NO4/c1-10-7-6-8-16(4,5)13(10)9-17-14(15(19)20)11(2)21-12(3)18/h6-7,11,14,17H,8-9H2,1-5H3,(H,19,20)/t11-,14+/m1/s1 INCHIAUX=QBWNVWYKOZYADG-RISCZKNCSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349678 SCANS=6651 55.055038 15256.274414 56.050362 46895.035156 57.070911 9134.533203 58.594849 7691.963867 58.612751 8800.980469 64.812469 9292.364258 68.049973 16100.989258 74.060669 35411.714844 77.039207 21636.527344 79.054863 49547.925781 82.256554 11593.125 84.045158 13902.335938 86.060509 32160.796875 91.054543 116543.75 91.507347 11043.047852 92.080772 12491.016602 92.552071 24938.947266 93.0644 23161.328125 93.070419 617037.0625 95.049637 33087.542969 102.055344 949070.25 102.06237 18110.498047 104.070221 12438.368164 105.070251 138109.953125 107.085838 2149063.5 109.064987 31040.839844 114.055138 192643.78125 116.070534 25584.226562 117.070961 10442.050781 119.08577 129991.070312 120.065613 192810.875 120.093689 36382.234375 124.087158 36315.660156 125.090897 14004.032227 132.065445 304776.09375 133.101089 36613.945312 135.069992 17557.271484 135.083374 30130.804688 135.088852 47058.863281 135.095367 143658.28125 135.099686 119008.8125 135.116791 20631736.0 135.133865 118886.375 135.138214 158161.375 135.144241 51749.695312 135.157425 36226.964844 136.119888 70837.125 137.095901 42523.839844 143.106018 12542.078125 144.065399 435205.125 144.08046 99222.640625 145.083908 96061.09375 147.091568 11681.076172 149.095032 13508.717773 162.019409 510571.5625 162.075882 1278443.5 162.111435 13294.630859 173.107452 16335.891602 174.018936 99550.484375 174.076019 363915.5 174.110641 22250.181641 190.300171 11849.682617 192.149368 20573.285156 254.723679 12300.393555 264.20694 11799.68457 296.127441 41795.019531 296.194702 187424.390625 296.234772 269092.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349679 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Safranal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H25NO4/c1-10-7-6-8-16(4,5)13(10)9-17-14(15(19)20)11(2)21-12(3)18/h6-7,11,14,17H,8-9H2,1-5H3,(H,19,20)/t11-,14+/m1/s1 INCHIAUX=QBWNVWYKOZYADG-RISCZKNCSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349679 SCANS=6652 50.92625 12027.063477 53.039848 13210.339844 54.001431 11560.134766 54.619549 11032.823242 54.763599 10186.879883 56.05043 50839.824219 57.07056 12821.769531 58.065941 17693.722656 66.639412 10809.30957 68.050232 266487.84375 70.065842 82566.085938 74.060707 43246.488281 78.353912 11952.535156 79.055023 25095.517578 81.624046 12492.429688 86.060631 378297.375 88.039917 116395.039062 91.054512 66444.078125 92.55426 28493.980469 93.064407 17195.298828 93.070442 477611.65625 94.073639 49920.882812 95.049767 20384.763672 95.06102 38601.65625 96.044312 14873.105469 97.315399 13614.657227 102.055344 496260.5625 104.070808 140033.09375 105.070168 131079.375 107.085831 1375836.125 108.089203 194794.65625 109.064873 30046.351562 111.228317 13250.15625 112.087463 25569.896484 114.048866 30162.853516 114.055191 2442003.5 116.070503 62039.128906 117.070038 17969.439453 119.085648 89906.710938 120.065598 117510.820312 120.093933 23855.142578 121.065102 39755.015625 121.10083 14643.026367 124.087029 52419.585938 124.78054 13920.326172 128.070572 94721.007812 132.057999 85458.640625 132.065521 4395510.0 132.086075 20404.960938 133.101456 46636.378906 135.082916 21267.457031 135.09549 95474.34375 135.099884 74827.265625 135.116791 11731329.0 135.134125 49255.386719 135.138214 85319.671875 135.144424 23668.021484 136.098557 17726.337891 136.120102 2585374.0 137.096359 31968.517578 138.103455 15257.887695 140.037476 26002.181641 144.056808 24748.244141 144.066269 208795.828125 144.080688 4428826.5 145.052521 21530.205078 145.084167 4497569.0 146.081146 61546.59375 150.772705 15355.234375 156.065063 36279.53125 160.905243 13177.291016 161.107285 383891.34375 162.019608 119128.0 162.064667 12868.463867 162.075867 569658.0625 162.110764 366589.59375 164.142441 20930.027344 165.126526 14212.446289 165.147354 22831.304688 172.188507 17844.417969 173.092209 27443.019531 173.107269 681326.0625 174.018799 27657.958984 174.045334 20993.412109 174.063828 44499.820312 174.075989 3758689.75 174.11026 861236.9375 192.149094 143667.515625 215.998901 13642.076172 221.201477 21449.359375 222.12706 23433.269531 223.131042 50131.242188 232.180588 21606.810547 236.140747 14062.248047 250.192474 65829.984375 264.205231 31625.601562 279.184265 181946.25 296.195038 418951.90625 296.233734 373885.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016349680 PEPMASS=318.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H25NO4/c1-10-7-6-8-16(4,5)13(10)9-17-14(15(19)20)11(2)21-12(3)18/h6-7,11,14,17H,8-9H2,1-5H3,(H,19,20)/t11-,14+/m1/s1 INCHIAUX=QBWNVWYKOZYADG-RISCZKNCSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349680 SCANS=6653 50.058189 1914.759766 51.889511 1945.791504 55.57848 2425.094238 59.623039 2192.238281 67.055107 2113.652344 77.33445 2071.595459 78.379044 2093.310791 78.949928 1955.237305 82.432632 2347.110107 91.769012 2277.766113 92.549606 2430.768311 93.07077 7721.493652 95.086037 3148.701904 105.070503 10269.199219 107.085876 28829.851562 109.101601 23856.181641 116.070999 5308.478027 119.086113 3772.359619 121.064781 18024.591797 121.101593 7007.317871 122.05806 7853.685059 122.096519 5512.786133 123.080971 4493.332031 123.117157 4880.561523 124.03714 17143.261719 133.100891 4268.45752 134.096695 5072.946777 134.428909 2381.468018 135.044556 2935.360107 135.106171 4395.395996 135.108582 2382.081299 135.116776 162155.796875 136.119644 2330.941162 137.059738 2527.246338 137.132553 6725.271973 137.926987 2366.19458 141.126892 4931.013184 142.086105 2503.577393 144.080948 7081.203125 145.084427 6186.70459 145.096542 3768.154541 150.054977 8082.936523 150.091385 23047.009766 151.075058 9929.207031 151.112228 11479.220703 152.069626 3531.583252 156.250809 2700.846924 158.153061 2490.587646 159.1129 2585.523438 160.075729 7978.918945 161.079041 3561.380371 161.700333 2341.172607 162.054962 10508.834961 164.070343 54260.113281 164.083176 3868.740967 166.047363 697215.6875 166.085403 4343.614746 168.102173 4660.412109 168.1371 2751.513184 174.091141 9431.276367 175.094986 3428.115479 178.085648 6712.873047 180.101776 6660.554199 184.041336 6233.867676 184.057953 162962.765625 184.074738 4244.318848 184.143738 3251.637451 185.25174 2099.688232 189.102158 2797.818604 189.659225 2274.462891 196.058807 4336.069336 214.088593 4626.05127 218.117172 22816.345703 230.116501 9488.383789 250.102264 4277.330566 255.181641 2370.298096 258.14502 7001.383301 260.095367 11315.011719 262.145172 3983.530029 277.101044 3295.029297 286.178741 22594.478516 300.158295 19724.222656 300.190918 4993.241699 318.108032 4957.056152 318.170685 29132.289062 318.204407 135731.8125 318.310913 6777.327637 END IONS BEGIN IONS TITLE=CCMSLIB00016349681 PEPMASS=354.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C18H27NO6/c1-12-5-4-9-18(2,3)13(12)11-19-14(17(23)24)8-10-25-16(22)7-6-15(20)21/h4-5,14,19H,6-11H2,1-3H3,(H,20,21)(H,23,24)/t14-/m0/s1 INCHIAUX=FRDQAQBJMAXFFG-AWEZNQCLSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349681 SCANS=6654 53.323929 8337.056641 56.050362 44319.179688 68.050308 13664.154297 74.060722 84352.101562 77.582771 9355.974609 86.06057 155847.671875 88.039848 736546.75 89.797157 10815.402344 90.536697 10417.576172 91.054893 37265.355469 92.548698 30111.521484 92.554764 23722.894531 93.070396 218427.53125 101.023697 145625.046875 102.055321 622408.1875 104.070992 16848.525391 105.070442 31859.478516 107.078362 18841.103516 107.085838 701929.1875 107.093391 23428.388672 112.781036 12558.433594 114.055168 2073162.5 119.085876 41977.496094 120.065628 251152.3125 126.054703 14773.382812 130.050262 11438.275391 132.055191 21468.529297 132.065491 877253.6875 135.095444 50754.070312 135.099655 39346.429688 135.11676 6953741.5 135.134048 37658.863281 135.138031 49401.753906 137.097031 17573.90625 142.361755 10966.830078 144.080978 21342.908203 168.066147 12322.766602 169.610641 10575.02832 174.07692 22819.523438 174.091339 21209.029297 175.095322 22950.261719 176.097061 16078.044922 184.060623 43212.46875 186.076187 20831.953125 202.070602 79258.75 204.086487 28780.195312 214.07077 72292.5 218.483612 10821.478516 220.063629 34633.589844 220.081207 1598239.25 232.081253 2758538.25 276.268372 10236.958008 354.188904 41948.535156 365.10849 12538.149414 END IONS BEGIN IONS TITLE=CCMSLIB00016349682 PEPMASS=256.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2ccccc2)C(C)(C)CC=C1 INCHI=InChI=1S/C18H25N/c1-15-8-7-12-18(2,3)17(15)14-19-13-11-16-9-5-4-6-10-16/h4-10,19H,11-14H2,1-3H3 INCHIAUX=GBRBZGUYYCYZOY-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349682 SCANS=6655 61.241871 104022.5 63.02422 118563.390625 72.136963 102111.492188 74.08786 92607.90625 77.039551 321207.0625 78.196404 107097.78125 79.055023 244027.21875 91.054916 452872.34375 92.550751 659066.25 93.070343 2337530.25 103.054878 208975.4375 105.055847 313142.34375 105.070213 49861992.0 107.078346 185241.578125 107.080223 115865.109375 107.085777 5210163.5 110.886993 121443.226562 115.022491 112233.835938 117.070129 2971591.25 119.08625 286082.625 122.096527 8720772.0 133.350037 166818.5625 134.057053 261083.28125 134.069275 581072.1875 134.075287 1605605.75 134.079742 1247610.75 134.09639 204143424.0 134.113495 860869.25 134.117676 1372341.0 134.123657 377725.375 134.129776 289483.53125 134.141861 197663.546875 135.11673 41991492.0 142.831436 125523.140625 256.205505 5211027.5 256.300079 620396.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349683 PEPMASS=311.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]c3ccc(O)cc23)C(C)(C)CC=C1 INCHI=InChI=1S/C20H26N2O/c1-14-5-4-9-20(2,3)18(14)13-21-10-8-15-12-22-19-7-6-16(23)11-17(15)19/h4-7,11-12,21-23H,8-10,13H2,1-3H3 INCHIAUX=DIXIPJMOHZPCEN-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349683 SCANS=6656 50.66391 5393.508301 51.024109 7170.875488 53.039669 5513.943359 55.055092 8457.963867 57.070621 13554.598633 58.728939 4602.382324 65.039413 13263.71582 66.773972 5595.917969 77.03968 17869.972656 79.054863 33071.695312 81.070442 15044.629883 87.217613 6088.317383 91.054466 75356.617188 92.550537 7991.934082 93.064377 13455.308594 93.070419 437358.5625 93.07502 6434.385742 93.07663 11538.453125 95.049568 27219.884766 95.086128 13259.417969 103.058311 6722.616211 104.053429 12825.870117 105.070213 91323.960938 107.085876 1304773.75 109.06427 15557.581055 109.101662 154042.578125 115.054993 28359.085938 117.057571 17665.888672 119.053047 10538.702148 119.08593 99027.132812 120.093521 18542.992188 121.101051 51091.417969 123.11692 26657.595703 124.075729 15167.446289 130.064682 12542.685547 132.081345 64326.667969 133.101349 229444.4375 135.071121 12841.792969 135.089294 25210.943359 135.095291 82176.664062 135.099716 51201.929688 135.116837 10901434.0 135.133926 69828.726562 135.138199 77466.601562 135.144577 26863.244141 136.119629 9158.821289 137.095383 30272.416016 137.1315 10642.544922 141.101974 9082.288086 142.065674 13250.623047 142.158875 20693.554688 143.073624 14065.086914 144.057053 18950.125 144.062881 16991.5625 144.080719 3240652.0 144.104065 22675.861328 146.06041 42482.699219 147.117554 17585.792969 148.076324 16444.535156 148.111267 11888.9375 150.128387 11682.706055 151.111588 50789.808594 156.079926 20653.337891 156.174927 29961.744141 159.067245 20810.783203 159.091187 22280.732422 160.01622 29892.837891 160.03186 29121.955078 160.039932 60872.109375 160.047791 173027.796875 160.054092 133849.65625 160.075607 25416252.0 160.103699 131316.90625 160.111694 60974.402344 160.118744 29164.160156 160.12738 33328.117188 161.107788 57812.226562 162.091217 52691.988281 162.128021 42616.324219 164.143326 124683.148438 168.136871 10668.629883 172.075272 95442.890625 173.107239 785853.25 174.09021 30804.359375 175.085632 13007.641602 176.099884 8636.831055 177.102127 1603795.625 180.125595 5994.730957 180.13826 277892.6875 182.19046 11798.646484 187.107315 13481.033203 189.066727 39974.425781 189.075104 34395.96875 189.088974 86760.53125 189.102127 5452502.0 189.138077 26265.601562 196.204025 29148.244141 237.138016 11414.985352 238.122772 118269.085938 251.196518 15529.703125 265.182343 21690.724609 276.174683 68966.859375 293.200653 28144.695312 294.185089 234496.5 311.08136 8552.530273 311.212677 603642.1875 311.241974 9981.277344 311.265442 9866.183594 311.343109 14140.575195 END IONS BEGIN IONS TITLE=CCMSLIB00016349684 PEPMASS=311.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]c3ccc(O)cc23)C(C)(C)CC=C1 INCHI=InChI=1S/C20H26N2O/c1-14-5-4-9-20(2,3)18(14)13-21-10-8-15-12-22-19-7-6-16(23)11-17(15)19/h4-7,11-12,21-23H,8-10,13H2,1-3H3 INCHIAUX=DIXIPJMOHZPCEN-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349684 SCANS=6657 60.437752 6453.28418 65.040421 6553.532227 65.19355 5964.01123 79.568443 6573.620117 81.070312 8532.200195 91.054199 11123.639648 92.553047 13377.097656 93.064392 10411.15625 93.070396 241845.5625 95.049316 7256.936035 105.070068 14919.399414 107.085892 214999.875 108.080917 14244.304688 109.095062 8235.629883 109.101463 235337.328125 115.054787 8436.47168 119.085411 10934.364258 119.81041 6534.302734 121.101288 21648.058594 123.116814 27830.226562 132.080856 33642.445312 133.101044 93222.460938 135.106277 14489.415039 135.116776 437392.09375 137.132141 8628.439453 144.080673 1089459.375 146.060257 19343.830078 148.075851 16693.964844 151.111649 52685.25 152.143768 8780.161133 159.067245 13596.808594 159.091202 7091.680664 160.047745 99606.40625 160.054077 63892.019531 160.075546 14231477.0 160.097427 85113.546875 160.103119 91463.414062 160.118301 18733.644531 160.126938 17733.5625 161.107162 137756.546875 162.091202 35099.761719 162.127747 10764.644531 164.143234 498005.6875 164.163696 11054.202148 172.07515 51371.867188 173.107346 167199.265625 177.101517 25030.337891 180.121994 8770.106445 180.138123 276482.25 189.066696 38150.269531 189.074127 24582.373047 189.102051 4912944.5 189.137268 30282.689453 198.835236 7917.029785 251.195541 37259.570312 262.395172 7667.782715 276.173645 44534.066406 293.203003 9340.769531 294.185486 17762.667969 297.650208 7092.463867 311.118073 19641.214844 311.181641 32575.742188 311.211517 1144262.75 311.251892 37491.527344 END IONS BEGIN IONS TITLE=CCMSLIB00016349685 PEPMASS=295.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]c3ccccc23)C(C)(C)CC=C1 INCHI=InChI=1S/C20H26N2/c1-15-7-6-11-20(2,3)18(15)14-21-12-10-16-13-22-19-9-5-4-8-17(16)19/h4-9,13,21-22H,10-12,14H2,1-3H3 INCHIAUX=PFWSDVKKYLBGLZ-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349685 SCANS=6658 53.675362 50572.53125 54.850441 55729.902344 56.601688 60278.492188 73.943604 73417.796875 77.03936 138251.84375 79.054863 153979.625 91.054764 321073.0625 91.199829 57731.871094 92.552193 190980.078125 93.070419 1898742.375 101.088837 62689.519531 105.046806 83006.492188 105.070137 288523.0625 107.078308 151077.265625 107.085838 6098179.0 107.093369 168640.5 107.096573 116090.96875 114.706093 68536.664062 115.053802 78826.875 119.085823 469488.71875 121.101044 180719.296875 124.08651 120529.320312 125.090233 127498.179688 130.065048 78459.023438 132.080429 76151.046875 133.101578 78038.242188 135.095444 418298.90625 135.099533 264374.5 135.116791 57667500.0 135.133759 392701.15625 135.138107 443176.125 135.156128 87054.445312 137.09581 137514.359375 140.03772 103698.429688 143.072632 117643.71875 144.043655 116793.851562 144.050339 205663.5625 144.057129 713167.625 144.061829 461005.6875 144.080704 99667496.0 144.099442 670981.3125 144.104263 777820.75 144.110825 278625.25 144.12413 134288.828125 146.096252 84631.851562 147.11731 74563.03125 152.038315 124629.335938 156.080551 204358.15625 158.095886 141667.40625 160.07547 89972.851562 161.107162 9316866.0 164.143448 484229.84375 171.184372 149776.21875 173.107208 18760746.0 216.243927 67256.289062 222.12735 675266.875 278.188202 1524603.625 295.179535 165346.890625 295.216064 1309238.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349686 PEPMASS=295.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]c3ccccc23)C(C)(C)CC=C1 INCHI=InChI=1S/C20H26N2/c1-15-7-6-11-20(2,3)18(15)14-21-12-10-16-13-22-19-9-5-4-8-17(16)19/h4-9,13,21-22H,10-12,14H2,1-3H3 INCHIAUX=PFWSDVKKYLBGLZ-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349686 SCANS=6659 50.85305 1776.622925 58.475109 1628.64563 65.867973 1777.44165 67.92157 1809.889526 90.977173 61993.71875 92.55085 2620.876953 93.07029 4616.677246 107.085831 13156.132812 116.755013 2276.083496 121.064163 2477.299561 123.080772 2656.836914 124.087173 4037.897705 124.937553 2624.011963 132.081329 3434.613525 134.095978 2491.046631 135.10141 2796.650391 135.106049 3044.559814 135.116791 141994.109375 135.124405 3309.915527 144.069153 5347.342773 144.080734 218518.328125 146.096069 2481.966553 158.964005 51915.667969 160.077042 2606.875977 161.106918 13240.321289 162.09137 2924.956055 164.14325 2896.073486 169.995331 22979.597656 172.179306 2798.263184 173.107178 20870.337891 174.091019 10392.044922 191.97612 2201.151367 226.951584 12706.982422 278.188751 4056.388672 295.116791 2734.136963 295.148529 4403.845215 295.183533 3051.750244 295.218903 4800.552734 END IONS BEGIN IONS TITLE=CCMSLIB00016349687 PEPMASS=295.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2c[nH]c3ccccc23)C(C)(C)CC=C1 INCHI=InChI=1S/C20H26N2/c1-15-7-6-11-20(2,3)18(15)14-21-12-10-16-13-22-19-9-5-4-8-17(16)19/h4-9,13,21-22H,10-12,14H2,1-3H3 INCHIAUX=PFWSDVKKYLBGLZ-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349687 SCANS=6660 50.614429 6696.908203 50.97044 8387.008789 57.805611 7303.243652 69.033409 7836.218262 72.688469 8199.722656 79.054764 10499.700195 91.054901 27674.425781 92.553589 23050.642578 93.070389 136817.96875 95.061188 12756.550781 105.070511 26180.0625 107.085854 447933.03125 115.054459 13603.592773 119.085892 30961.1875 120.080719 13563.707031 121.101089 12430.805664 124.086983 185451.953125 125.090508 95311.296875 128.081894 16854.746094 133.100662 11066.601562 134.095383 9805.880859 135.095444 36226.667969 135.116791 4451374.5 135.144119 12931.171875 136.120132 24758.419922 137.059738 61078.386719 144.057175 46251.617188 144.061829 31772.052734 144.080704 5921238.5 144.104126 45471.015625 144.110855 16341.003906 153.019196 8450.319336 161.107162 818370.5 164.143661 18374.744141 173.107239 1045754.5625 174.09108 28946.501953 180.101593 26231.257812 188.118073 21204.433594 189.120468 37077.851562 222.126907 54064.265625 235.107559 19999.222656 245.183411 34746.480469 263.193817 36310.601562 277.204407 14985.466797 278.191528 128499.007812 295.164459 55603.171875 295.217346 151359.9375 318.295074 11059.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016349688 PEPMASS=272.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Safranal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCc2ccc(O)cc2)C(C)(C)CC=C1 INCHI=InChI=1S/C18H25NO/c1-14-5-4-11-18(2,3)17(14)13-19-12-10-15-6-8-16(20)9-7-15/h4-9,19-20H,10-13H2,1-3H3 INCHIAUX=SLZMYMRHGGCYJK-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch2_P2_B3.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349688 SCANS=6661 75.679657 17589.326172 77.039612 25501.228516 77.046097 17165.734375 79.054993 21909.242188 81.070549 21450.572266 88.854027 16863.228516 91.055038 46566.285156 92.552406 81437.148438 93.070343 186527.5625 95.049744 89197.476562 103.054604 21091.404297 105.070213 1816062.875 107.085777 366707.15625 107.092522 32369.925781 109.101517 105672.554688 117.070053 122732.4375 119.085777 29551.285156 120.080856 36418.582031 121.047401 36657.988281 121.064903 6756828.0 121.082909 40817.328125 121.101334 32638.318359 122.09642 113554.921875 123.116928 62283.007812 125.09623 65944.320312 132.080597 47823.351562 133.064865 224531.375 133.101166 733638.4375 134.075287 73853.578125 134.07933 47297.699219 134.096375 9279598.0 134.117508 65944.101562 135.116745 3798724.25 138.091187 580658.5 148.112198 40996.4375 150.066483 77473.453125 150.091248 12310573.0 150.11055 62780.742188 150.116501 78207.375 151.111664 51081.882812 185.242081 19403.484375 189.352463 16162.458008 198.127838 196356.171875 199.362305 18489.583984 216.137253 18205.902344 240.194839 66909.914062 254.162384 17229.470703 254.189804 468812.46875 272.199646 2600929.25 272.222198 195417.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016349689 PEPMASS=248.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-2-6(9(14)15)11-7(10(16)17)4-3-5-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=QHBUJNKETOLXQW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349689 SCANS=6662 50.52607 69084.5625 52.489239 26556.53125 55.016891 27466.652344 55.019032 51138.761719 56.05061 41423.488281 58.065899 249246.28125 60.302181 28177.255859 67.708633 27382.955078 71.049889 29753.644531 80.049873 33165.199219 83.049713 84500.039062 83.925713 28821.71875 84.081413 40854.453125 92.552612 36385.039062 96.044937 30391.449219 96.080818 145883.921875 98.060364 1778272.625 98.066856 78260.40625 99.044327 276126.3125 104.070717 153175.390625 110.096588 443891.75 114.055313 57626.332031 116.070717 668647.75 117.054626 85231.445312 125.843964 29593.068359 138.09111 3208912.0 140.995407 28211.707031 142.085861 324420.46875 145.049286 94652.703125 156.1017 8856204.0 156.128067 51731.644531 166.086105 101222.289062 174.112274 60022.136719 184.062317 118255.125 184.070297 73493.5625 184.096542 17571756.0 184.130356 107825.234375 184.139908 43164.367188 202.056534 69396.96875 202.067963 217783.609375 202.07576 170283.453125 202.107025 29765766.0 202.138199 177876.625 202.146027 199540.71875 202.157303 71214.515625 202.168945 46549.671875 212.09108 193483.875 230.101822 46683.335938 248.112335 12090148.0 268.801971 36110.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016349690 PEPMASS=248.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-2-6(9(14)15)11-7(10(16)17)4-3-5-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=QHBUJNKETOLXQW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349690 SCANS=6663 50.526161 7304.785645 51.854881 3263.188965 53.275589 4052.199951 55.019051 5503.712402 56.050449 6047.965332 58.06591 33937.457031 66.20961 3779.731201 76.018257 4798.69043 77.049667 4013.997314 81.034027 5683.836914 83.049782 14347.985352 84.081444 6216.133301 96.044777 5732.990723 96.081207 23191.84375 98.060463 198613.8125 98.066872 11738.49707 99.04422 28903.283203 104.070869 17276.730469 110.096619 58824.992188 114.055717 6513.96582 116.070763 79526.523438 117.054848 12053.045898 128.070526 9634.71875 138.091217 419304.875 138.106613 6216.902832 142.086166 69390.890625 145.049408 7598.661621 156.101761 1201449.25 160.096466 27193.099609 166.086029 13707.171875 170.08165 5647.652344 174.113159 11126.514648 184.096603 1572172.75 185.091797 6603.494141 188.091629 37359.054688 202.068161 28804.669922 202.075836 25407.433594 202.107101 4027139.5 202.138382 25106.488281 202.146027 27258.056641 202.157623 10452.004883 202.179794 6668.480957 212.091324 29100.537109 248.112427 1179526.75 248.237427 7568.599121 END IONS BEGIN IONS TITLE=CCMSLIB00016349691 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-2-6(9(14)15)11-7(10(16)17)4-3-5-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=QHBUJNKETOLXQW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349691 SCANS=6664 52.55825 2116.514404 56.002079 1633.230591 59.13118 1737.876343 61.503849 1547.557251 68.050323 2885.095459 68.389473 1770.103149 72.081543 4184.850098 73.065727 8284.65332 73.51178 1866.487305 81.034081 90644.367188 81.038696 4091.168457 82.065826 18115.171875 83.078262 3183.27124 84.081497 3553.138184 88.040108 7494.987305 91.054703 29671.59375 91.059433 2475.495605 92.05825 2971.452637 92.553543 13630.785156 94.081558 11495.59668 94.921158 2036.790771 95.078003 10878.74707 98.060562 4445.554199 100.076019 31173.037109 102.055763 4007.213623 105.070137 3164.930176 110.060379 12449.852539 111.108192 4084.272461 112.104301 2302.122314 114.091721 20584.558594 116.034401 3150.270508 117.055092 6577.992188 119.085617 16905.605469 120.081017 26850.650391 120.089348 13204.068359 124.087509 6061.347656 125.090477 4463.297852 128.06076 3613.588867 128.062637 2476.016602 128.070618 166941.40625 128.080338 4367.938477 131.033859 37630.683594 132.101837 3154.964844 133.101089 78209.601562 133.111099 3600.074707 134.104172 4611.323242 136.093033 2383.138184 136.111923 26062.976562 137.115585 17686.216797 137.388931 2080.608154 138.0914 4223.913574 142.086151 104636.859375 145.049637 3592.557617 146.07254 1439.675171 146.081085 93147.773438 150.117691 1813.893433 150.127609 160581.625 151.075134 79464.960938 151.131104 5285.191895 156.065002 13493.114258 160.096649 104262.523438 168.101562 16908.033203 170.080872 4939.124512 174.07605 8466.052734 175.075302 5198.158691 180.101517 2772.43457 181.064072 3279.962891 187.07518 7470.150879 188.091553 457956.03125 192.086731 5900.704102 202.107162 99346.070312 206.102158 68886.3125 213.090591 3202.323486 230.102386 11484.671875 231.101486 23045.761719 248.086395 3978.549072 248.111969 118102.65625 248.237061 5647.350586 END IONS BEGIN IONS TITLE=CCMSLIB00016349692 PEPMASS=254.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C13H19NO4/c1-3-10(13(16)17)14-7-6-9-4-5-11(15)12(8-9)18-2/h4-5,8,10,14-15H,3,6-7H2,1-2H3,(H,16,17) INCHIAUX=KGMSUFMNPMEDRX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349692 SCANS=6665 55.1903 77665.84375 56.756989 73886.640625 57.718739 98408.984375 60.542648 75838.890625 65.039268 86049.335938 69.367683 83092.648438 75.389526 83698.148438 77.039146 126407.171875 79.055031 152979.703125 91.054672 4090926.75 92.551277 563418.625 94.209923 107875.53125 95.049553 1948349.0 112.921539 89244.875 116.071083 89222.414062 119.049271 9313139.0 123.0802 621446.5625 128.471008 82970.46875 136.051834 892941.0625 137.059357 962216.0 151.027878 124643.3125 151.035385 200038.578125 151.049683 1154388.75 151.055481 699695.875 151.075211 160496528.0 151.095398 1029993.25 151.100464 1096295.375 151.107971 407810.46875 151.114685 184346.921875 208.132889 2046088.125 254.13826 17578948.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349693 PEPMASS=254.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C13H19NO4/c1-3-10(13(16)17)14-7-6-9-4-5-11(15)12(8-9)18-2/h4-5,8,10,14-15H,3,6-7H2,1-2H3,(H,16,17) INCHIAUX=KGMSUFMNPMEDRX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349693 SCANS=6666 64.475929 5658.223145 65.039436 9753.93457 70.86293 5121.411133 71.347527 5473.150879 91.049019 13527.65918 91.05471 257455.890625 91.059349 4960.365234 92.552742 9527.682617 95.049583 136196.28125 105.070236 33328.769531 106.073181 41402.421875 116.071114 9355.801758 119.049294 573892.1875 119.086037 9244.568359 122.096443 12667.936523 123.080307 33171.757812 132.101486 8833.176758 136.051788 79064.421875 136.112091 16453.279297 137.059616 79580.054688 143.986542 6532.15918 148.398468 7744.740723 151.028625 11638.853516 151.042572 26478.818359 151.049759 66533.148438 151.055496 60693.515625 151.075241 10158847.0 151.095535 57005.5 151.100525 75084.882812 151.10759 19475.685547 151.12883 9370.246094 208.133102 138924.234375 236.16507 18786.675781 254.138306 1178801.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349694 PEPMASS=276.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCc1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C13H19NO4/c1-3-10(13(16)17)14-7-6-9-4-5-11(15)12(8-9)18-2/h4-5,8,10,14-15H,3,6-7H2,1-2H3,(H,16,17) INCHIAUX=KGMSUFMNPMEDRX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349694 SCANS=6667 58.55188 1649.115845 64.842247 1882.733398 70.044189 1928.668091 71.982758 19806.652344 78.380272 1730.550659 79.920403 2076.73584 86.015373 36366.433594 86.34594 1758.286743 87.012489 2451.543457 87.018318 6958.362305 92.551193 2963.073975 94.313698 1672.031006 95.693588 1804.775879 96.413094 1851.815918 102.494431 1766.925415 120.966316 4174.07959 122.357483 2278.930664 149.017944 4966.672852 150.021072 4776.019531 152.589706 1946.081177 156.174469 8173.434082 167.115112 4685.486816 179.391846 1881.280396 190.083817 5827.242676 202.997208 1996.160278 276.120148 100959.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016349695 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C13H16N2O5/c1-2-10(13(19)20)15-9-5-3-8(4-6-9)12(18)14-7-11(16)17/h3-6,10,15H,2,7H2,1H3,(H,14,18)(H,16,17)(H,19,20) INCHIAUX=PRDRLNYQBWXXMJ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349695 SCANS=6668 51.519329 12389.77832 52.474239 2688.429443 56.733742 2980.39209 65.355026 2855.640137 92.051567 3282.016846 92.550926 4908.772461 117.057632 5321.393066 120.044273 4389.020508 128.107254 6476.833984 133.088684 8882.422852 145.133438 44149.128906 149.018356 5321.624023 150.021683 15574.529297 160.075409 529585.5625 199.249069 3625.562012 204.331802 3920.432129 206.005386 5054.201172 206.040314 34207.570312 206.04863 21450.449219 206.080887 5052462.5 206.113022 34936.296875 206.121078 42259.320312 206.132065 13624.643555 206.143753 6493.112305 235.072281 4795.065918 235.106445 6146.187012 237.45784 4307.208496 279.112762 6601.736328 281.086884 42797.527344 281.114838 3541.164307 281.131378 9328.804688 281.1828 4490.032715 281.229614 15091.826172 281.258118 24982.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016349696 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C13H16N2O5/c1-2-10(13(19)20)15-9-5-3-8(4-6-9)12(18)14-7-11(16)17/h3-6,10,15H,2,7H2,1H3,(H,14,18)(H,16,17)(H,19,20) INCHIAUX=PRDRLNYQBWXXMJ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349696 SCANS=6669 51.519371 279274.625 51.543961 50151.074219 54.08128 39826.886719 56.010132 44361.09375 59.032982 56083.296875 71.122063 53876.628906 89.299202 53560.570312 89.621384 50374.417969 91.042839 62224.429688 92.548859 294966.78125 92.555252 160319.15625 103.035393 63162.121094 103.042038 101562.226562 117.057716 267598.59375 120.08075 202312.15625 124.353081 76854.46875 130.711884 52369.957031 131.071625 64031.773438 132.079758 66647.734375 133.087784 276801.5625 134.096802 129037.148438 150.091187 72557.0625 160.0755 15955893.0 165.078049 68355.351562 165.770569 57629.230469 178.085434 73429.6875 185.322571 72533.085938 192.10141 68297.351562 206.00592 111315.921875 206.029007 293268.8125 206.040527 882026.3125 206.049377 541270.9375 206.080994 127798696.0 206.113205 747073.5625 206.121384 861536.375 206.133377 302405.25 206.166901 105549.007812 225.104553 57308.757812 235.107773 322842.09375 235.907425 63784.203125 281.112427 107501.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016349697 PEPMASS=303.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C13H16N2O5/c1-2-10(13(19)20)15-9-5-3-8(4-6-9)12(18)14-7-11(16)17/h3-6,10,15H,2,7H2,1H3,(H,14,18)(H,16,17)(H,19,20) INCHIAUX=PRDRLNYQBWXXMJ-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349697 SCANS=6670 50.27739 1655.473022 50.346119 1899.161621 51.641762 1762.5979 57.976372 2071.416748 61.906651 2103.729492 65.496078 1836.438965 81.825241 2097.60376 85.01915 2140.730225 90.977211 10963.898438 92.550522 8792.59082 94.110077 2116.556396 104.992653 10768.890625 134.232224 2374.267822 156.078384 8103.960449 158.964615 3680.356689 160.074997 12524.420898 166.591888 2175.069824 167.017853 2900.933838 167.114502 13901.71582 172.979645 15697.888672 174.089035 3246.068115 174.127487 9354.511719 206.080902 147878.25 206.100632 5663.463379 217.057922 27811.548828 228.062744 423777.0625 257.185425 2585.323242 303.094482 505483.5625 303.165924 4557.053223 320.370117 2201.299316 321.103455 2611.510742 END IONS BEGIN IONS TITLE=CCMSLIB00016349698 PEPMASS=307.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-2-11(14(19)20)17-13(15(21)22)5-8-7-16-12-4-3-9(18)6-10(8)12/h3-4,6-7,11,13,16-18H,2,5H2,1H3,(H,19,20)(H,21,22)/t11?,13-/m0/s1 INCHIAUX=ICARWGLRHNFCMD-YUZLPWPTSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349698 SCANS=6671 51.01561 69004.59375 92.551804 85290.554688 114.055313 281674.53125 115.054489 45907.089844 120.044983 40524.738281 120.792068 32828.027344 129.940231 24491.441406 131.048782 37694.070312 132.065704 80862.429688 132.080841 121147.132812 134.050339 39778.578125 134.060043 737160.625 135.119049 28538.570312 146.05983 234257.4375 148.075531 3655313.75 158.059891 337769.375 159.044083 44068.089844 159.067657 185866.734375 160.039917 166250.171875 160.060486 462117.40625 160.075516 1987224.75 162.054749 10410690.0 162.082565 59378.757812 174.078674 376967.5 176.070251 111228.890625 186.054642 937990.8125 198.091614 63887.765625 204.025024 196732.421875 204.065353 31105938.0 204.105591 179966.109375 204.140381 34778.972656 215.117355 90975.15625 232.168472 48082.207031 244.096329 367446.21875 261.094543 58843.804688 261.123047 1587904.375 264.800537 39262.390625 286.765442 31827.363281 307.128265 1963585.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349699 PEPMASS=329.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H18N2O5/c1-2-11(14(19)20)17-13(15(21)22)5-8-7-16-12-4-3-9(18)6-10(8)12/h3-4,6-7,11,13,16-18H,2,5H2,1H3,(H,19,20)(H,21,22)/t11?,13-/m0/s1 INCHIAUX=ICARWGLRHNFCMD-YUZLPWPTSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349699 SCANS=6672 52.416821 1993.788452 58.765659 2480.026611 63.954399 2076.314453 66.083687 2106.978516 69.041672 2230.194092 72.579933 1993.436768 74.746559 2644.610352 78.78447 2281.356445 82.276459 3683.671631 84.081146 3930.819824 92.550697 11155.689453 94.063164 5207.076172 96.006012 7913.797852 96.304482 2241.540771 102.126457 2236.530518 120.041977 9794.344727 123.927299 2817.950684 124.037621 2878.512451 126.052681 17540.054688 138.05246 56866.808594 179.136841 2199.7146 182.042191 295241.21875 182.054916 7170.42334 197.067947 3327.895264 198.052429 208364.46875 198.079071 3318.230957 204.065781 5336.355957 220.683273 2473.207275 226.047165 238811.859375 230.660919 2879.873535 232.169998 3302.863281 239.115189 17468.771484 243.053421 2686.404785 243.073669 162664.265625 244.026108 3052.7771 267.110321 4542.552734 273.806671 2519.999268 283.105011 69426.945312 283.165009 3184.752197 329.110229 1131692.5 329.173676 9687.648438 329.189941 5033.310547 329.279877 10964.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016349700 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-8(10(14)15)11-7-5-3-4-6-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=PPRMUZXYSSPFEH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349700 SCANS=6673 52.242458 1807.425903 58.065929 4760.622559 60.045311 2265.31665 65.705589 1718.929321 69.070572 11762.987305 73.065193 1794.302612 73.776352 1752.90332 80.065933 2111.58374 81.033958 6769.037598 87.044487 22969.373047 88.039742 5949.719238 91.868446 1749.749756 92.549919 2532.849854 92.678467 2039.054077 96.081284 4148.996094 97.065033 3449.85498 101.004066 1732.266235 102.054764 1937.405273 102.091713 2605.008301 103.054588 3089.902832 104.07106 4723.827148 105.070282 1888.098633 106.049889 3664.274414 110.07975 1953.475952 111.059059 1786.957397 111.886307 2058.752197 115.075539 6048.390625 118.539993 1903.271118 120.080917 209688.078125 120.087921 2769.325684 121.084732 3565.295898 126.127831 14940.798828 130.122543 3123.326904 131.033661 2372.873291 138.091309 33087.0625 140.106613 24175.392578 145.133789 3093.408691 148.060425 3197.159912 154.122467 191688.578125 154.13591 1883.570679 158.106583 1697.271606 158.11734 61565.117188 172.132935 343150.3125 176.127792 3263.506592 182.117523 6715.853027 187.144211 2923.493652 188.142456 10231.367188 200.127502 3922.324951 200.164597 5303.643066 200.183746 3398.042725 218.138397 351276.65625 218.174408 19949.400391 218.193863 12051.022461 218.211319 3174.067627 232.096329 2444.46167 END IONS BEGIN IONS TITLE=CCMSLIB00016349701 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-8(10(14)15)11-7-5-3-4-6-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=PPRMUZXYSSPFEH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349701 SCANS=6674 50.965931 2125.285889 54.533791 4589.221191 55.019039 2509.232666 55.055382 4729.525391 57.089561 2846.947021 57.802818 2219.922119 58.06591 24907.289062 69.070602 60600.898438 71.982727 27596.0 72.979942 4367.698242 72.986198 8990.241211 73.065514 11660.963867 84.081253 7590.87207 85.13739 2512.545166 86.015343 39400.75 87.012749 5409.838379 87.018639 16716.960938 90.976967 7313.864258 91.980667 3020.666992 92.551483 13733.320312 96.081444 16595.398438 97.065033 18435.511719 98.060287 3099.887207 98.096733 3562.237549 100.551392 2690.909668 104.070877 39082.910156 114.091476 4535.369629 115.075577 23794.890625 118.37027 3871.154785 126.127769 80027.15625 149.162613 2802.527344 154.09671 7485.634766 154.122406 1131319.875 172.102188 17075.828125 172.108383 12734.578125 172.132904 1975539.375 172.157669 8282.226562 172.163788 13503.291016 182.117325 48024.777344 200.127899 22740.273438 215.164093 2632.114258 218.094604 14982.469727 218.138351 1783850.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349702 PEPMASS=240.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-8(10(14)15)11-7-5-3-4-6-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=PPRMUZXYSSPFEH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349702 SCANS=6675 52.129669 1923.802734 54.79697 1600.784668 62.757351 1678.182861 68.615387 1578.071655 68.680054 1578.606079 69.910393 1741.440308 77.610527 1922.396729 79.050957 1768.161133 84.464378 2368.149658 84.485329 1844.483154 91.054764 1601.222656 91.126183 1839.689819 92.549149 3020.141357 92.553932 2984.0 96.289864 1873.141235 115.247421 1743.269653 120.248299 1939.165894 128.211151 1981.177368 154.083618 135361.25 154.094223 2447.268311 158.096405 2564.368896 178.086639 2326.375977 194.114685 6051.477051 199.08403 3982.013672 222.111771 10886.671875 223.648132 2077.06665 240.120102 622978.375 240.17189 7111.341309 END IONS BEGIN IONS TITLE=CCMSLIB00016349703 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCC[C@H](NC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-9(11(16)17)13-7-5-4-6-10(12(18)19)14-8(2)15/h9-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=QSVXFGSCRYXHJC-AXDSSHIGSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349703 SCANS=6676 57.287651 56829.703125 58.06609 56288.265625 60.045021 74992.578125 62.97364 29021.457031 63.20459 28373.291016 67.055191 31382.072266 68.788773 50387.449219 69.188766 31080.320312 70.065826 64544.261719 72.08152 261173.859375 82.767448 31277.263672 83.318001 30768.779297 84.073837 44960.65625 84.081329 3008682.25 84.085487 31093.59375 84.364067 31696.970703 85.065163 120991.179688 86.899269 33651.277344 92.549683 101865.960938 102.091621 53593.070312 104.071136 65951.34375 112.11219 48969.777344 124.112099 3914597.25 124.119331 66948.023438 126.091377 993628.75 126.10054 59308.742188 126.127647 317577.90625 128.070663 57722.832031 128.106247 52736.550781 130.086166 3462201.25 141.138428 1267863.25 142.122528 298873.59375 146.530472 38418.039062 152.086868 43141.539062 152.106293 61111.824219 154.086151 96206.609375 167.153946 59179.917969 169.13324 765183.875 169.146973 66649.734375 170.117279 2709558.75 172.096497 702964.5625 183.149292 84974.742188 185.164703 65943.53125 187.126556 70731.734375 187.143845 2409078.25 188.127594 59092.628906 193.132278 50066.53125 211.122604 54216.164062 211.143692 2295123.25 211.164413 63362.679688 212.108688 157067.484375 215.13829 370233.0 229.093231 79975.359375 229.107269 203479.578125 229.11676 197864.234375 229.154297 30293538.0 229.192123 172585.703125 229.201462 232901.625 233.087311 110114.078125 233.149185 1915288.5 234.090088 401527.40625 239.138992 307974.4375 275.097137 140842.1875 275.109985 103373.273438 275.159546 20125500.0 275.221405 135673.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016349704 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCC[C@H](NC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-3-9(11(16)17)13-7-5-4-6-10(12(18)19)14-8(2)15/h9-10,13H,3-7H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9?,10-/m0/s1 INCHIAUX=QSVXFGSCRYXHJC-AXDSSHIGSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349704 SCANS=6677 52.77552 33409.734375 53.532452 18339.265625 59.174099 20249.925781 74.283997 31747.802734 75.638046 24760.439453 79.215248 22420.257812 80.670914 23820.041016 92.549637 61351.503906 92.554939 46196.484375 97.803383 23956.632812 148.109528 45363.871094 151.084045 2068077.875 151.92041 27167.636719 161.693573 25879.650391 163.120087 30110.755859 169.09346 34547.621094 191.114944 67777.546875 192.099213 1345913.125 192.116989 42877.480469 193.094589 54081.417969 194.078476 136679.609375 211.063828 87660.234375 211.105011 12953790.0 211.136932 62047.390625 211.147095 94283.515625 233.08728 162829.359375 234.090302 1003087.375 235.092606 34762.472656 237.120483 77359.34375 251.136002 729534.3125 255.131653 164878.78125 268.033356 32441.480469 275.863983 23834.734375 279.131439 287233.5625 297.072357 111949.625 297.141571 16097041.0 297.195862 100095.976562 297.211426 109578.953125 297.230408 48996.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016349705 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-3-12(13(15)16)14-10(2)9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16) INCHIAUX=FTPHNXKDSPXWML-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349705 SCANS=6678 50.016232 10782.745117 51.023991 12595.195312 54.82716 8985.68457 55.536572 10071.326172 58.065979 271686.53125 62.207291 11598.318359 65.039497 12767.851562 67.61615 8949.97168 77.715897 9474.642578 89.039192 12795.774414 89.394913 10001.395508 90.047432 9581.789062 91.039757 16919.417969 91.042747 46852.019531 91.054749 7989438.0 91.063972 40740.128906 91.066612 44441.304688 91.069763 13248.922852 92.549118 19289.785156 92.554443 25340.332031 104.065491 17249.357422 104.070938 935254.3125 119.067909 51221.101562 119.072166 28203.533203 119.085693 7299416.0 119.103249 54813.121094 130.086365 18288.4375 130.697937 9254.09375 176.107483 15851.615234 176.143188 579632.125 222.148529 3758981.5 222.193069 26154.412109 END IONS BEGIN IONS TITLE=CCMSLIB00016349706 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-3-12(13(15)16)14-10(2)9-11-7-5-4-6-8-11/h4-8,10,12,14H,3,9H2,1-2H3,(H,15,16) INCHIAUX=FTPHNXKDSPXWML-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349706 SCANS=6679 52.66618 5356.5 55.536331 6367.110352 55.708698 5406.342285 58.063431 8822.59375 58.066002 121597.8125 65.039383 5846.862305 67.423462 6654.78125 71.174477 7707.130859 80.252113 7396.430176 85.80735 6328.443359 87.748619 7506.150879 87.802261 6612.437988 91.054733 3157311.0 91.06633 15952.219727 92.550827 55412.523438 104.070938 368878.15625 104.078018 13221.80957 119.08567 2970320.25 119.103287 22347.675781 121.064728 16499.732422 130.086365 9049.072266 158.096161 10661.530273 158.32309 7291.656738 165.147156 8030.609863 176.108154 8144.519043 176.143082 218769.609375 206.863892 7068.829102 222.148529 1484538.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349707 PEPMASS=327.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-3-10(13(20)21)16-5-4-12(19)17-11(14(22)23)6-9-7-15-8-18(9)2/h7-8,10-11,16H,3-6H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t10?,11-/m0/s1 INCHIAUX=MQUQOITUKLXMGJ-DTIOYNMSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349707 SCANS=6680 50.223991 3498.76123 50.496799 3934.457031 52.206741 4134.233398 54.62439 4536.619629 58.065948 4133.341797 70.065849 68555.164062 70.288803 3649.488037 73.461617 5026.160156 74.337051 4296.742676 81.790199 5078.92627 88.071327 6916.520508 88.076187 62381.164062 92.550667 16063.304688 95.061127 14491.767578 96.068497 46116.226562 97.0765 17883.669922 109.076309 427143.78125 109.081932 6201.931641 109.084129 10960.976562 110.071419 13938.635742 112.075974 55390.273438 115.05957 5600.904785 116.070763 186230.265625 124.077919 9560.464844 124.08696 141452.515625 124.928131 6538.980957 124.937553 253178.15625 124.94458 5815.580566 124.946739 8878.619141 125.070793 6058.717285 126.102661 150224.015625 129.101807 20076.386719 130.086151 26930.824219 135.055527 6634.518555 142.947876 22029.398438 144.101913 12296.017578 148.086182 9162.228516 149.107193 15065.652344 150.102509 65070.800781 152.081482 22139.787109 153.055573 3804.344727 153.065582 177846.8125 153.078033 9496.217773 162.10231 5131.240234 164.081711 8423.644531 166.098007 25251.597656 166.133881 10564.070312 167.967316 3564.589844 167.979675 102465.234375 168.112915 190373.609375 170.092178 728773.6875 175.107101 8108.61377 176.09137 14546.876953 180.077286 13353.672852 180.096832 6685.518555 180.11293 167007.734375 181.107956 17920.517578 185.990112 706600.125 193.097137 19463.003906 194.092285 86775.023438 196.071243 13051.785156 197.139404 121995.796875 206.091537 6739.87793 209.103302 11359.90332 210.12471 4954.556152 212.102676 453979.5 219.16011 29066.609375 224.102615 862916.25 228.581497 4771.849609 237.170624 212607.71875 241.129074 727025.4375 261.165741 5332.844238 263.15033 9065.663086 280.140533 16007.873047 281.16037 1596647.375 283.176239 14929.193359 306.157135 4788.232422 309.154022 25592.152344 327.16568 3092556.25 327.246796 22283.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016349708 PEPMASS=327.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-3-10(13(20)21)16-5-4-12(19)17-11(14(22)23)6-9-7-15-8-18(9)2/h7-8,10-11,16H,3-6H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t10?,11-/m0/s1 INCHIAUX=MQUQOITUKLXMGJ-DTIOYNMSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349708 SCANS=6681 53.901718 1793.029907 54.269211 1800.767334 57.03883 2233.466797 60.809341 1935.169189 70.065987 11849.629883 73.422157 2629.086426 88.076218 15576.237305 90.976883 3968.07251 92.550499 7037.282715 95.060799 2960.36792 96.752403 2150.580078 109.076187 9365.767578 110.063637 3691.77417 110.071503 137491.359375 110.077179 2107.571045 111.055206 5202.538086 112.075867 13138.447266 116.070793 55851.132812 124.086906 3938.413086 126.102821 4031.467773 136.086777 2548.856934 146.070618 3448.047363 152.081726 116930.6875 153.06572 21058.96875 159.050095 7388.049805 164.081604 121820.132812 164.118042 4438.236328 166.097061 3925.196045 168.112991 4237.019043 170.092133 271107.09375 179.734711 2786.817383 180.07637 72477.359375 180.111404 2613.406494 187.062836 3285.854736 192.07666 34781.398438 194.092361 13846.318359 197.139725 2695.133057 206.091675 11564.512695 210.123947 7398.697754 212.102615 148032.859375 220.065186 5928.340332 221.139221 11992.051758 223.155411 5937.372559 224.1026 388030.125 232.085114 5412.560059 237.170013 3898.451416 241.12915 22718.298828 249.135117 3329.217529 267.145447 4818.241211 281.127869 2960.061035 281.160339 150976.984375 281.192383 5205.870117 295.139801 4471.655273 327.165588 370214.25 327.248077 4717.675781 327.336639 3568.071045 END IONS BEGIN IONS TITLE=CCMSLIB00016349709 PEPMASS=327.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-3-10(13(20)21)16-5-4-12(19)17-11(14(22)23)6-9-7-15-8-18(9)2/h7-8,10-11,16H,3-6H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t10?,11-/m0/s1 INCHIAUX=MQUQOITUKLXMGJ-DTIOYNMSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349709 SCANS=6682 51.041851 4739.223145 52.622261 3913.917725 52.69112 4745.131348 58.06559 5697.998535 58.14793 5949.275391 61.68771 5474.209961 64.406212 5132.525391 68.402206 5659.085449 70.065933 90894.382812 81.789993 8833.731445 84.081367 5859.683105 88.076187 85674.84375 92.550102 21203.445312 95.060966 19928.921875 96.068672 68330.132812 97.076752 30839.320312 98.09687 11733.988281 109.076279 707882.4375 109.599579 5473.338867 112.068512 6793.900879 112.076019 85435.09375 116.070801 307978.28125 116.07811 5880.669434 124.077927 12610.145508 124.086983 200948.859375 125.071129 8549.427734 126.093513 5293.682617 126.102562 232091.4375 126.3368 6602.36377 129.102127 33467.972656 130.086426 36158.738281 135.055298 6870.056152 136.08609 7482.586914 144.101837 36123.875 148.087082 17364.857422 149.107376 28824.154297 150.013412 21149.628906 150.102264 105992.0625 152.081512 20417.90625 152.119751 7871.333984 153.065674 311000.875 166.096695 32452.623047 166.133621 13716.322266 168.112885 298876.0 170.092178 1189650.0 175.107544 9894.173828 176.091965 22707.197266 178.097 10306.333008 179.128922 11564.237305 180.096756 6398.845703 180.112915 254706.015625 191.07608 55126.289062 193.097137 15895.657227 194.092438 150684.53125 196.071732 24449.509766 197.121536 8690.124023 197.13942 170419.671875 201.123215 11108.541992 206.092194 26288.296875 212.102692 781711.875 219.159943 39101.113281 224.102631 1378691.625 225.125626 7079.840332 235.156387 9135.269531 237.170593 360795.8125 241.129074 1195745.75 263.150208 18049.865234 265.166504 7404.876953 281.160339 2554302.25 281.224274 18018.994141 283.176544 21349.572266 285.092621 12945.681641 286.096283 53180.675781 309.155212 39527.988281 327.083527 34058.523438 327.165649 5058579.0 327.245667 29471.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016349710 PEPMASS=349.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N4O5/c1-3-10(13(20)21)16-5-4-12(19)17-11(14(22)23)6-9-7-15-8-18(9)2/h7-8,10-11,16H,3-6H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)/t10?,11-/m0/s1 INCHIAUX=MQUQOITUKLXMGJ-DTIOYNMSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349710 SCANS=6683 50.116699 4326.404785 61.520241 5229.799316 65.776619 6164.719238 72.328537 5213.645508 80.424744 5570.081543 84.795036 5182.219238 87.285202 8221.810547 90.405571 4616.354004 90.976936 8909.522461 92.550491 22078.492188 94.577339 5780.300781 97.9496 5576.979004 105.04245 13906.289062 109.076378 11140.116211 111.052628 6946.790039 122.209953 6011.999512 126.052567 54177.277344 131.057831 11730.689453 138.052368 51765.347656 146.068832 36922.539062 148.084702 10310.842773 152.068146 57906.121094 172.055618 6031.65625 175.047485 73611.804688 180.062973 37167.398438 190.093719 11365.100586 191.090179 9218.788086 192.074158 306011.1875 192.092026 13138.245117 197.089661 51095.554688 198.073486 504385.875 202.094269 60439.152344 216.073563 8980.667969 219.121231 109446.765625 223.10434 8188.960938 224.102234 13863.210938 228.074097 10109.848633 234.084625 226071.1875 246.032867 13102.476562 246.084549 2198449.5 263.053375 17456.189453 263.111115 2307072.25 264.095642 5967.716309 303.142517 86861.953125 331.137695 41042.464844 349.058289 28453.386719 349.078949 16696.066406 349.147614 4070557.75 349.235107 26327.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016349711 PEPMASS=381.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC)C(=O)O INCHI=InChI=1S/C18H24N2O7/c1-3-12(17(24)25)19-13(10-15(21)22)16(23)20-14(18(26)27-2)9-11-7-5-4-6-8-11/h4-8,12-14,19H,3,9-10H2,1-2H3,(H,20,23)(H,21,22)(H,24,25) INCHIAUX=VEDHCIXBNILCMF-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349711 SCANS=6684 58.065971 1927031.0 60.778709 62172.039062 64.795387 62167.417969 68.050194 169374.78125 84.081284 948142.6875 86.060593 198216.328125 87.044434 195057.625 87.351196 68047.875 91.054619 885824.0625 92.553329 355041.25 102.091797 105914.140625 103.054573 179083.53125 104.070793 234578.359375 110.06028 1615938.0 113.071312 84979.25 114.055107 608344.9375 120.080879 18284160.0 121.064728 999519.25 122.529716 61088.105469 128.070572 14268335.0 130.06546 102878.679688 130.086227 2136428.0 130.095947 138115.4375 131.048874 775367.25 135.652832 77589.664062 142.049866 82502.804688 146.080887 1347349.75 148.075821 227337.203125 156.065262 3158276.25 157.064819 191182.890625 158.059723 272235.1875 160.111816 1421433.0 163.0616 158303.515625 163.074982 1712072.125 164.320435 74310.09375 172.075317 371411.78125 173.709503 84064.742188 174.064087 338592.40625 174.075882 24936002.0 176.070557 99205.742188 178.085815 150150.1875 180.101624 23391526.0 180.134537 111995.9375 182.060364 321669.75 187.12326 259423.0 190.085449 139144.09375 197.018723 75835.898438 200.070374 7166726.0 206.118713 138310.171875 215.096664 113784.265625 215.11763 2161436.5 218.081024 627609.3125 220.132919 3859803.0 220.154861 103572.242188 228.065231 837040.6875 229.134674 99653.054688 233.128281 884858.875 235.580856 76687.023438 236.091263 407738.125 242.081955 160461.5625 243.112411 257316.15625 246.076324 133420.359375 257.099823 133558.171875 257.12796 4411886.5 257.15564 157432.890625 260.069916 67061.757812 260.091278 5588252.0 261.122955 9058954.0 275.115692 173337.9375 275.138458 9829748.0 276.121735 95724.5 278.101715 446367.96875 285.122955 628937.1875 289.118652 168146.375 289.15332 100168.671875 293.148956 123064.398438 303.132629 719643.6875 317.149078 5432544.0 321.143921 14037522.0 335.159393 19957190.0 349.137451 131431.296875 349.790009 87174.164062 360.096619 81187.992188 363.153778 536426.3125 381.164856 6860128.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349712 PEPMASS=313.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-2-9(12(19)20)15-4-3-11(18)17-10(13(21)22)5-8-6-14-7-16-8/h6-7,9-10,15H,2-5H2,1H3,(H,14,16)(H,17,18)(H,19,20)(H,21,22) INCHIAUX=PNPJEJVOYUHBMH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349712 SCANS=6685 55.019089 5386.384766 58.494659 3455.463379 63.582489 3199.58374 64.952026 3219.193115 65.577904 3250.928223 70.065857 38169.488281 71.555862 3223.024414 78.203751 3740.362549 81.045776 4400.762207 82.053429 5056.732422 83.060966 6393.438965 86.619667 4238.354492 88.076218 59872.265625 92.550003 8534.046875 92.554626 4093.230469 93.045181 5242.791016 95.060768 31748.619141 110.071503 1388813.0 112.07589 39070.492188 112.087097 5002.008301 116.07074 224796.171875 122.070862 3700.550049 124.087051 12563.03418 130.086227 113821.273438 134.070755 5340.421875 134.321075 3892.706299 136.086639 3810.636475 138.065918 60135.9375 146.071243 10426.841797 150.102539 9473.78125 152.081665 419992.09375 152.117844 15179.226562 156.0504 5655.473145 156.076569 1196166.875 164.08168 273857.53125 164.118454 15308.320312 166.097229 9207.552734 176.091492 221389.921875 180.059814 6210.272949 180.076431 316952.03125 180.092957 5851.449219 182.092453 10654.089844 192.076599 73635.664062 196.107788 13918.398438 198.087067 335487.15625 205.144791 5699.03418 208.793167 3905.219727 210.08696 937256.25 215.183441 5675.296875 221.138977 46813.761719 223.155273 28438.074219 227.114365 9353.923828 249.13382 21782.814453 267.114563 6483.01709 267.144562 387791.34375 295.139221 23474.169922 313.149872 955190.5 313.309631 4679.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016349713 PEPMASS=313.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-2-9(12(19)20)15-4-3-11(18)17-10(13(21)22)5-8-6-14-7-16-8/h6-7,9-10,15H,2-5H2,1H3,(H,14,16)(H,17,18)(H,19,20)(H,21,22) INCHIAUX=PNPJEJVOYUHBMH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349713 SCANS=6686 54.034988 6639.987305 54.640209 7040.358887 55.019039 8203.045898 57.905392 6116.724121 58.065929 6947.13916 64.31662 5822.739258 70.065826 87181.539062 80.494507 6194.125977 81.04557 7997.746582 82.053558 19088.164062 83.06086 16887.130859 88.076218 119398.234375 92.047218 6851.290527 92.552872 17078.851562 93.045219 12481.861328 95.060707 85651.710938 97.01458 6311.844727 110.071548 3401484.75 110.087303 24296.511719 111.092758 7738.831543 112.075996 119179.9375 112.084267 8797.94043 112.087257 11793.753906 116.070793 580225.5625 122.071404 11791.557617 123.091667 7584.018555 124.087044 33063.710938 130.086212 257626.6875 130.095978 13831.03125 134.071167 13424.110352 136.086792 15447.711914 138.06604 114043.742188 146.071075 25541.40625 148.086487 12409.566406 150.102142 10150.614258 152.081711 1042180.6875 152.116898 33898.984375 156.050507 16321.916016 156.07666 2879307.75 164.061371 11468.322266 164.081711 656557.0625 164.118225 31091.611328 166.09729 29967.359375 176.075653 14233.566406 176.091583 475097.53125 180.059998 17030.869141 180.076538 755124.75 182.092377 27631.078125 188.117645 7561.867188 192.076538 184087.671875 196.108215 24552.070312 198.072342 10200.753906 198.087158 779488.8125 204.112427 11650.858398 205.145279 13779.087891 209.102982 7793.099121 210.046066 14842.896484 210.087097 2116044.0 221.139145 115934.742188 223.155319 56435.796875 227.113083 34812.171875 228.962479 6450.907715 249.134842 44681.84375 250.120743 7898.523438 267.144775 832677.5625 272.080139 25308.933594 295.139465 42694.984375 313.150055 1994447.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349714 PEPMASS=335.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-2-9(12(19)20)15-4-3-11(18)17-10(13(21)22)5-8-6-14-7-16-8/h6-7,9-10,15H,2-5H2,1H3,(H,14,16)(H,17,18)(H,19,20)(H,21,22) INCHIAUX=PNPJEJVOYUHBMH-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349714 SCANS=6687 54.31057 4573.780762 69.826027 4718.983398 70.646599 5329.972656 83.781319 9310.561523 88.245522 4934.900879 90.977043 25498.720703 92.554176 7067.84375 95.010483 8735.606445 100.845497 4929.550781 110.07132 35114.136719 112.037117 316205.625 112.043617 4870.862793 112.045227 8687.240234 126.052307 22080.789062 127.140244 5183.565918 132.053223 222046.015625 133.036804 9072.765625 138.052429 46845.632812 152.067886 60361.859375 158.963669 26956.005859 160.034271 10744.155273 160.047867 272674.78125 160.057938 6270.714844 164.082123 15396.147461 178.042358 7016.416504 178.058517 386389.125 178.074921 8660.310547 180.062927 20749.904297 198.03511 34865.296875 198.044235 17907.273438 198.073456 4897135.5 198.111298 33699.261719 199.105057 10579.172852 202.058578 30385.09375 203.089874 8340.988281 205.106659 11213.623047 210.087006 13676.633789 214.057571 9956.529297 220.069138 80759.945312 226.950989 25489.203125 232.068939 605901.4375 245.137146 17377.123047 249.095352 1383186.25 249.148697 8429.371094 289.126678 36004.851562 317.122589 20299.773438 335.131836 3856528.25 335.21582 23098.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016349715 PEPMASS=262.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19N3O5/c1-2-6(8(14)15)13-7(9(16)17)4-3-5-12-10(11)18/h6-7,13H,2-5H2,1H3,(H,14,15)(H,16,17)(H3,11,12,18)/t6?,7-/m0/s1 INCHIAUX=BUHUACFJOGVNBP-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349715 SCANS=6688 58.06601 72794.039062 61.277409 21617.119141 70.065826 1389434.125 70.068901 19536.039062 81.794388 18199.703125 84.044907 22755.095703 88.46051 15443.420898 90.569878 18671.970703 92.553101 24460.755859 98.060379 44568.378906 104.071053 54638.097656 110.096642 78662.914062 112.111656 20650.453125 113.071136 3657578.5 114.055054 110558.257812 114.777168 18026.462891 116.070763 120601.351562 128.106888 28977.283203 136.974472 18600.464844 143.080643 23353.556641 153.102036 2002637.75 155.117645 1028768.375 156.101715 747989.1875 170.118103 29139.904297 171.112167 24506.191406 173.128555 185037.453125 184.097092 19002.886719 190.552826 21032.96875 199.047394 28161.894531 199.058456 39012.808594 199.069565 129994.648438 199.076859 109314.007812 199.107452 16821914.0 199.137955 77924.34375 199.145996 119647.359375 201.123184 349566.34375 202.106628 179501.234375 216.134445 1226025.75 216.155411 42803.546875 217.11705 25601.095703 219.133652 159668.9375 227.08316 22567.949219 227.102142 473428.6875 244.12883 61591.742188 245.060562 65325.652344 245.072464 56772.835938 245.112747 11205401.0 245.164825 70666.15625 262.139374 2242296.5 270.832092 18343.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016349716 PEPMASS=262.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19N3O5/c1-2-6(8(14)15)13-7(9(16)17)4-3-5-12-10(11)18/h6-7,13H,2-5H2,1H3,(H,14,15)(H,16,17)(H3,11,12,18)/t6?,7-/m0/s1 INCHIAUX=BUHUACFJOGVNBP-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349716 SCANS=6689 58.06609 83636.703125 61.277222 22544.544922 66.834579 20592.537109 70.065842 1512174.25 70.069054 23304.470703 80.643097 21120.441406 84.044884 35523.328125 86.060333 22545.169922 92.550423 46578.679688 97.422157 21218.095703 98.060593 29010.826172 104.070831 67808.820312 110.096802 65092.109375 110.117302 26330.28125 113.071152 3696511.0 114.054893 121807.367188 116.070824 131331.703125 117.243118 21556.925781 128.106857 27352.642578 153.084061 34198.71875 153.102036 2083826.0 155.117645 1248194.0 155.421402 20591.228516 156.101746 845074.25 159.076141 43054.335938 164.932602 21565.492188 173.12854 204188.390625 198.122787 26187.779297 199.058289 56848.457031 199.06958 122819.398438 199.107483 19112978.0 199.138321 69890.109375 199.14595 143463.1875 199.156815 50544.101562 201.122849 378979.25 201.140945 25464.568359 202.106781 221718.625 208.954224 25428.736328 216.134232 1285724.625 217.118317 33669.121094 219.133682 192178.265625 227.102203 568750.6875 244.128052 40641.609375 245.06041 71598.492188 245.07254 60362.6875 245.112762 11927283.0 245.164566 91205.0 262.110443 45874.96875 262.139374 2283671.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349717 PEPMASS=284.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19N3O5/c1-2-6(8(14)15)13-7(9(16)17)4-3-5-12-10(11)18/h6-7,13H,2-5H2,1H3,(H,14,15)(H,16,17)(H3,11,12,18)/t6?,7-/m0/s1 INCHIAUX=BUHUACFJOGVNBP-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349717 SCANS=6690 56.74625 6854.958496 59.443451 7258.669922 71.029221 9755.336914 75.716377 7437.504883 81.830147 6559.103516 82.562317 7511.422363 88.288063 7319.486328 89.248337 7508.093262 92.04734 31513.095703 92.551758 16459.759766 113.947037 8372.196289 116.404793 7866.385742 125.46743 8021.187988 126.052559 72022.65625 126.865471 9191.136719 137.068207 58411.589844 138.052353 639856.1875 138.067963 12394.695312 151.10791 12380.670898 151.120453 188878.3125 153.063217 888614.6875 155.079132 78189.015625 164.031799 18488.015625 177.09967 19235.984375 180.073914 9610.901367 181.058029 380799.78125 183.074326 25411.869141 192.09935 9370.882812 194.126114 247756.390625 195.110245 18176.066406 197.076691 17669.355469 198.084641 2044609.625 198.164627 8251.370117 201.680923 9137.666016 221.088882 47695.464844 222.121506 31607.259766 223.105042 402417.1875 223.127411 13278.841797 224.088776 25310.509766 238.115921 316731.21875 241.115433 246047.484375 266.110809 13116.208984 267.094666 2403332.25 281.345398 8547.84668 284.05603 43640.421875 284.069061 31522.488281 284.121124 5955981.5 284.173401 29029.644531 284.186188 38355.855469 284.204224 16473.828125 284.331818 18049.859375 305.052368 9661.986328 END IONS BEGIN IONS TITLE=CCMSLIB00016349718 PEPMASS=270.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C13H19NO5/c1-3-9(13(18)19)14(2)7-12(17)8-4-5-10(15)11(16)6-8/h4-6,9,12,15-17H,3,7H2,1-2H3,(H,18,19) INCHIAUX=WBAAKYGDKDPFFM-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349718 SCANS=6691 59.304321 1781.084717 60.709949 2852.293457 63.029819 2236.969727 69.661919 1841.710449 71.982727 3103.733643 72.077766 3466.058105 72.08149 34917.140625 80.348213 1990.011108 90.976997 4509.246582 92.55098 6974.866699 92.556442 2384.581787 92.980881 2289.703369 100.076317 3302.730469 105.069977 3255.738037 121.770233 2411.455078 123.043869 5427.477051 125.089867 2982.70166 131.085342 3892.50708 135.044113 3206.09375 143.742203 2579.62207 144.033798 2165.432373 149.018478 5652.254883 151.075272 10157.036133 153.05452 11262.185547 153.074417 2483.704834 159.080139 5204.53418 164.069565 4422.177246 165.078247 976341.4375 165.106918 6708.837891 166.085892 50704.929688 167.115463 4897.726562 169.133362 3276.416016 177.077164 3766.193115 177.090942 7821.935059 184.096878 5230.54541 185.164581 3538.074463 190.083328 9083.101562 202.045761 2546.67334 206.116714 20265.75 208.112823 2798.471924 224.126877 10954.734375 225.120224 3962.79248 226.123611 9215.667969 229.111633 6911.512695 231.108902 3022.525635 234.111496 4744.345703 243.151428 3218.579102 252.068344 7777.443848 252.122589 1041081.3125 270.129059 16685.255859 270.181915 4196.754883 270.283295 2170.015869 270.313538 10727.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016349719 PEPMASS=249.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCC(O)CN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-2-7(9(14)15)12-8(10(16)17)4-3-6(13)5-11/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)/t6?,7?,8-/m0/s1 INCHIAUX=DNSPYQKRANQVIP-RRQHEKLDSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349719 SCANS=6692 55.055019 4100.236328 56.047588 2890.835693 56.050308 36077.804688 57.827942 2040.011108 58.066078 2861.29248 68.401649 2247.176758 71.760773 1992.502441 72.081421 3345.810791 74.024208 4176.295898 75.867691 2489.826416 81.023613 2359.809814 82.065697 67119.203125 83.049759 5317.435547 83.978958 2092.783203 84.081306 67505.070312 86.097054 2675.784424 92.550423 3602.146484 96.081039 3390.071777 100.07605 644336.4375 101.060066 7952.102051 102.091789 4181.537598 104.070869 5058.450684 105.070168 6534.109863 112.037117 68964.296875 114.055267 17210.257812 116.071037 4857.455078 120.080772 7174.117188 122.096336 5991.300293 124.112099 14646.149414 124.937523 8817.394531 126.127762 3731.162598 128.060547 4286.464355 128.070587 204597.84375 128.106995 2691.647705 130.086166 3493.757568 132.053284 8498.605469 132.064194 3190.406006 139.122559 4689.357422 140.106857 45796.296875 141.138306 6726.22168 142.085999 20952.375 142.122742 21572.953125 142.973724 2162.116455 145.096878 5133.661621 146.081024 74022.71875 148.935638 4706.172852 150.937683 2585.784912 156.101486 13134.933594 158.117416 5178.256836 160.047836 15198.683594 160.060501 38536.34375 167.117722 2713.512451 167.979538 3617.854248 168.086517 4921.510254 168.101654 211023.96875 168.116409 5146.887695 170.116806 14307.158203 178.058411 21556.365234 185.116165 4260.613281 185.128265 246950.171875 185.990189 6586.332031 186.112213 136749.40625 186.129181 5755.787598 190.157944 3106.313721 203.124176 2740.821045 203.138779 211947.453125 207.972031 14066.602539 213.122787 24168.935547 214.10704 329140.1875 231.133621 218857.09375 232.068726 18903.226562 232.117447 16216.266602 249.095657 144323.21875 249.143906 469032.4375 249.195892 16081.955078 251.152237 2505.533691 END IONS BEGIN IONS TITLE=CCMSLIB00016349720 PEPMASS=249.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCC(O)CN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-2-7(9(14)15)12-8(10(16)17)4-3-6(13)5-11/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)/t6?,7?,8-/m0/s1 INCHIAUX=DNSPYQKRANQVIP-RRQHEKLDSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349720 SCANS=6693 54.574558 4292.82959 55.055092 25687.324219 56.050289 45116.203125 57.923908 4960.024414 58.066059 13847.146484 62.272861 7843.419922 62.982368 5658.609375 72.081497 13757.676758 74.024384 43739.675781 79.945183 4965.805664 82.065681 393725.5 82.069588 5353.27002 83.049751 8823.021484 83.073517 7507.867676 84.081337 207195.296875 85.065071 7404.919922 92.552383 20700.236328 95.010353 13126.693359 99.092033 8659.742188 100.076042 731506.0625 100.081032 10858.246094 100.08297 9327.25293 101.059883 17844.3125 101.380707 5719.955078 102.091583 10430.051758 104.07077 31257.990234 110.071274 32951.96875 112.02121 12181.035156 112.037086 1791056.625 114.05497 37599.613281 116.070587 24131.59375 117.278442 7752.989258 122.096626 12853.412109 124.112297 39357.882812 126.127296 8132.873047 127.086418 9590.347656 128.070557 1882689.25 130.046722 10279.5 132.05307 200132.359375 132.062759 6160.810059 133.037079 25401.261719 139.122772 23958.341797 140.106827 128802.320312 141.138306 14705.053711 142.086105 57219.832031 142.122589 64259.855469 145.097015 11634.044922 146.081024 319333.34375 146.09285 10010.240234 150.091309 10422.756836 156.101685 30463.78125 158.117386 55330.390625 159.149048 12006.702148 160.048035 411007.0625 160.060196 79995.148438 168.086777 9024.783203 168.101624 326970.21875 170.117645 47613.070312 178.058426 614922.5 185.128204 670627.0625 186.112167 336867.78125 187.095276 15821.664062 203.089935 48869.492188 203.138733 760444.9375 207.379059 6090.772949 207.953995 6454.9375 213.122986 41180.3125 214.10704 472653.0 214.128723 13000.640625 220.068466 12715.171875 231.084747 21791.671875 231.133514 577294.875 231.151291 10720.219727 232.068863 488187.625 232.08725 6033.809082 232.116272 30651.808594 249.095322 3969233.25 249.143494 1648110.0 249.164902 31879.328125 249.186188 12461.197266 249.196823 23607.677734 249.240341 7720.704102 END IONS BEGIN IONS TITLE=CCMSLIB00016349721 PEPMASS=271.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCC(O)CN)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-2-7(9(14)15)12-8(10(16)17)4-3-6(13)5-11/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)/t6?,7?,8-/m0/s1 INCHIAUX=DNSPYQKRANQVIP-RRQHEKLDSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349721 SCANS=6694 52.72197 3354.53418 60.672039 3927.350586 62.98254 174342.796875 62.985519 7601.943848 66.01149 4673.26709 67.442978 4134.681641 67.768013 11807.457031 67.780113 7586.121094 71.982399 10980.898438 77.969467 28215.013672 79.378967 4848.117676 84.08107 5245.344727 92.549477 7639.617676 113.008698 5308.65332 116.008469 51073.460938 126.052513 31536.228516 127.024223 7634.100586 130.086227 104820.523438 133.034485 8868.376953 142.025772 14381.604492 145.034561 91564.210938 146.018845 9266.819336 146.042557 99901.328125 150.052032 19901.732422 152.018967 14525.416016 154.034973 33532.554688 155.018753 10716.548828 156.049942 24426.349609 160.620728 4715.479492 167.078812 108205.6875 168.049377 9704.848633 168.062927 144134.6875 170.029297 9829.801758 172.022461 10359.550781 173.028656 26188.296875 178.032181 132222.859375 180.050461 14644.688477 181.130875 23420.427734 183.01329 11545.962891 183.037369 13268.725586 185.089539 539562.1875 185.107178 7479.49707 188.079041 25554.580078 192.050934 8634.756836 192.099197 7807.978516 196.045822 10139.050781 198.061172 680478.5625 200.021667 10718.34082 200.040405 217497.828125 204.012054 4784.731445 207.061218 12788.926758 207.110184 13440.337891 208.0448 13126.001953 208.093948 71078.257812 209.077225 47355.972656 210.061081 124370.984375 215.026962 15439.725586 216.071259 42584.199219 224.041107 6078.959961 225.071976 42435.285156 225.120987 28464.427734 227.087463 214965.84375 227.135269 9332.25293 228.063339 16725.521484 235.105881 14388.495117 236.040451 26405.8125 236.089462 15600.492188 242.051147 13754.884766 253.011765 6202.413574 253.047012 14644.663086 253.067047 690321.1875 253.115234 908395.875 254.024048 9168.412109 254.050934 392910.59375 254.099106 172454.421875 254.120956 4054.560791 271.016663 35007.011719 271.030396 36670.632812 271.053406 52479.441406 271.07782 4474770.5 271.125061 3249985.0 271.187317 19363.296875 271.271851 7022.320801 END IONS BEGIN IONS TITLE=CCMSLIB00016349722 PEPMASS=249.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(O)CC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-2-8(10(16)17)12-5-6(13)3-4-7(11)9(14)15/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)/t6?,7-,8?/m0/s1 INCHIAUX=XGABIEVNRKLTON-WTIBDHCWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349722 SCANS=6695 55.055019 4100.236328 56.047588 2890.835693 56.050308 36077.804688 57.827942 2040.011108 58.066078 2861.29248 68.401649 2247.176758 71.760773 1992.502441 72.081421 3345.810791 74.024208 4176.295898 75.867691 2489.826416 81.023613 2359.809814 82.065697 67119.203125 83.049759 5317.435547 83.978958 2092.783203 84.081306 67505.070312 86.097054 2675.784424 92.550423 3602.146484 96.081039 3390.071777 100.07605 644336.4375 101.060066 7952.102051 102.091789 4181.537598 104.070869 5058.450684 105.070168 6534.109863 112.037117 68964.296875 114.055267 17210.257812 116.071037 4857.455078 120.080772 7174.117188 122.096336 5991.300293 124.112099 14646.149414 124.937523 8817.394531 126.127762 3731.162598 128.060547 4286.464355 128.070587 204597.84375 128.106995 2691.647705 130.086166 3493.757568 132.053284 8498.605469 132.064194 3190.406006 139.122559 4689.357422 140.106857 45796.296875 141.138306 6726.22168 142.085999 20952.375 142.122742 21572.953125 142.973724 2162.116455 145.096878 5133.661621 146.081024 74022.71875 148.935638 4706.172852 150.937683 2585.784912 156.101486 13134.933594 158.117416 5178.256836 160.047836 15198.683594 160.060501 38536.34375 167.117722 2713.512451 167.979538 3617.854248 168.086517 4921.510254 168.101654 211023.96875 168.116409 5146.887695 170.116806 14307.158203 178.058411 21556.365234 185.116165 4260.613281 185.128265 246950.171875 185.990189 6586.332031 186.112213 136749.40625 186.129181 5755.787598 190.157944 3106.313721 203.124176 2740.821045 203.138779 211947.453125 207.972031 14066.602539 213.122787 24168.935547 214.10704 329140.1875 231.133621 218857.09375 232.068726 18903.226562 232.117447 16216.266602 249.095657 144323.21875 249.143906 469032.4375 249.195892 16081.955078 251.152237 2505.533691 END IONS BEGIN IONS TITLE=CCMSLIB00016349723 PEPMASS=249.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(O)CC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-2-8(10(16)17)12-5-6(13)3-4-7(11)9(14)15/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)/t6?,7-,8?/m0/s1 INCHIAUX=XGABIEVNRKLTON-WTIBDHCWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349723 SCANS=6696 54.574558 4292.82959 55.055092 25687.324219 56.050289 45116.203125 57.923908 4960.024414 58.066059 13847.146484 62.272861 7843.419922 62.982368 5658.609375 72.081497 13757.676758 74.024384 43739.675781 79.945183 4965.805664 82.065681 393725.5 82.069588 5353.27002 83.049751 8823.021484 83.073517 7507.867676 84.081337 207195.296875 85.065071 7404.919922 92.552383 20700.236328 95.010353 13126.693359 99.092033 8659.742188 100.076042 731506.0625 100.081032 10858.246094 100.08297 9327.25293 101.059883 17844.3125 101.380707 5719.955078 102.091583 10430.051758 104.07077 31257.990234 110.071274 32951.96875 112.02121 12181.035156 112.037086 1791056.625 114.05497 37599.613281 116.070587 24131.59375 117.278442 7752.989258 122.096626 12853.412109 124.112297 39357.882812 126.127296 8132.873047 127.086418 9590.347656 128.070557 1882689.25 130.046722 10279.5 132.05307 200132.359375 132.062759 6160.810059 133.037079 25401.261719 139.122772 23958.341797 140.106827 128802.320312 141.138306 14705.053711 142.086105 57219.832031 142.122589 64259.855469 145.097015 11634.044922 146.081024 319333.34375 146.09285 10010.240234 150.091309 10422.756836 156.101685 30463.78125 158.117386 55330.390625 159.149048 12006.702148 160.048035 411007.0625 160.060196 79995.148438 168.086777 9024.783203 168.101624 326970.21875 170.117645 47613.070312 178.058426 614922.5 185.128204 670627.0625 186.112167 336867.78125 187.095276 15821.664062 203.089935 48869.492188 203.138733 760444.9375 207.379059 6090.772949 207.953995 6454.9375 213.122986 41180.3125 214.10704 472653.0 214.128723 13000.640625 220.068466 12715.171875 231.084747 21791.671875 231.133514 577294.875 231.151291 10720.219727 232.068863 488187.625 232.08725 6033.809082 232.116272 30651.808594 249.095322 3969233.25 249.143494 1648110.0 249.164902 31879.328125 249.186188 12461.197266 249.196823 23607.677734 249.240341 7720.704102 END IONS BEGIN IONS TITLE=CCMSLIB00016349724 PEPMASS=271.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(O)CC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O5/c1-2-8(10(16)17)12-5-6(13)3-4-7(11)9(14)15/h6-8,12-13H,2-5,11H2,1H3,(H,14,15)(H,16,17)/t6?,7-,8?/m0/s1 INCHIAUX=XGABIEVNRKLTON-WTIBDHCWSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349724 SCANS=6697 52.72197 3354.53418 60.672039 3927.350586 62.98254 174342.796875 62.985519 7601.943848 66.01149 4673.26709 67.442978 4134.681641 67.768013 11807.457031 67.780113 7586.121094 71.982399 10980.898438 77.969467 28215.013672 79.378967 4848.117676 84.08107 5245.344727 92.549477 7639.617676 113.008698 5308.65332 116.008469 51073.460938 126.052513 31536.228516 127.024223 7634.100586 130.086227 104820.523438 133.034485 8868.376953 142.025772 14381.604492 145.034561 91564.210938 146.018845 9266.819336 146.042557 99901.328125 150.052032 19901.732422 152.018967 14525.416016 154.034973 33532.554688 155.018753 10716.548828 156.049942 24426.349609 160.620728 4715.479492 167.078812 108205.6875 168.049377 9704.848633 168.062927 144134.6875 170.029297 9829.801758 172.022461 10359.550781 173.028656 26188.296875 178.032181 132222.859375 180.050461 14644.688477 181.130875 23420.427734 183.01329 11545.962891 183.037369 13268.725586 185.089539 539562.1875 185.107178 7479.49707 188.079041 25554.580078 192.050934 8634.756836 192.099197 7807.978516 196.045822 10139.050781 198.061172 680478.5625 200.021667 10718.34082 200.040405 217497.828125 204.012054 4784.731445 207.061218 12788.926758 207.110184 13440.337891 208.0448 13126.001953 208.093948 71078.257812 209.077225 47355.972656 210.061081 124370.984375 215.026962 15439.725586 216.071259 42584.199219 224.041107 6078.959961 225.071976 42435.285156 225.120987 28464.427734 227.087463 214965.84375 227.135269 9332.25293 228.063339 16725.521484 235.105881 14388.495117 236.040451 26405.8125 236.089462 15600.492188 242.051147 13754.884766 253.011765 6202.413574 253.047012 14644.663086 253.067047 690321.1875 253.115234 908395.875 254.024048 9168.412109 254.050934 392910.59375 254.099106 172454.421875 254.120956 4054.560791 271.016663 35007.011719 271.030396 36670.632812 271.053406 52479.441406 271.07782 4474770.5 271.125061 3249985.0 271.187317 19363.296875 271.271851 7022.320801 END IONS BEGIN IONS TITLE=CCMSLIB00016349725 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCCNC(C)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-10(11(15)16)13-8-6-4-5-7-12-9(2)14/h10,13H,3-8H2,1-2H3,(H,12,14)(H,15,16) INCHIAUX=RCZLCXUDJXNTGU-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349725 SCANS=6698 51.192459 35630.238281 52.238079 37724.761719 57.79174 67537.710938 58.066071 119584.085938 59.905281 35516.824219 60.045021 140637.625 62.24696 36711.296875 64.228401 44252.429688 65.374359 41403.226562 69.070557 160700.40625 69.714394 39032.566406 72.045067 624801.625 72.081169 70398.046875 84.081261 266018.53125 86.096962 1894814.75 92.551918 125785.882812 100.612808 48812.539062 125.467842 54280.371094 126.127731 5088360.0 128.093033 67732.78125 128.106964 4885240.0 134.93898 41371.875 143.154465 405662.53125 172.133133 435032.1875 185.091827 99966.796875 185.110291 88522.601562 185.130203 455128.9375 185.13768 282968.40625 185.164627 62344676.0 185.192062 372646.96875 185.198929 417874.71875 185.20871 151066.53125 185.228485 94443.320312 185.246521 52317.640625 189.160416 69330.890625 213.156036 53894.140625 231.122818 164366.53125 231.169983 24407726.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349726 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCCNC(C)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-10(11(15)16)13-8-6-4-5-7-12-9(2)14/h10,13H,3-8H2,1-2H3,(H,12,14)(H,15,16) INCHIAUX=RCZLCXUDJXNTGU-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349726 SCANS=6699 53.007191 5971.366699 57.79174 8216.866211 58.066151 12933.417969 60.045101 17013.730469 69.070534 26903.814453 72.045021 71659.976562 72.08149 11826.041016 84.081383 76154.867188 86.091766 8789.515625 86.096939 258256.140625 87.044418 13824.425781 92.550209 7326.618652 96.795609 5921.076172 112.112167 16127.736328 126.090813 16626.388672 126.127693 693851.375 128.106934 698552.3125 128.114639 7501.140137 129.102036 11824.510742 129.922958 7119.525879 130.086151 23458.392578 130.122681 10418.935547 143.154144 44148.273438 144.138992 6920.151855 145.133041 12922.360352 146.093048 6734.839355 149.029282 6525.835449 171.148956 92108.898438 172.132812 63763.625 185.100784 11626.029297 185.130142 58925.34375 185.137589 43033.867188 185.164581 8675378.0 185.192078 52174.539062 185.198929 64728.40625 185.208496 18910.939453 185.21788 10638.946289 189.159119 33499.164062 191.82724 8237.356445 213.15979 18828.765625 213.196365 10137.958008 231.122894 22823.269531 231.169937 3918717.75 231.207428 42844.964844 231.218384 20393.771484 END IONS BEGIN IONS TITLE=CCMSLIB00016349727 PEPMASS=253.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCCNC(C)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-10(11(15)16)13-8-6-4-5-7-12-9(2)14/h10,13H,3-8H2,1-2H3,(H,12,14)(H,15,16) INCHIAUX=RCZLCXUDJXNTGU-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349727 SCANS=6700 54.445599 15060.476562 55.671761 12431.00293 57.435249 13377.803711 63.286911 38367.519531 63.750271 15101.964844 71.982521 94528.570312 73.726631 16751.029297 86.015327 258084.703125 86.121117 14853.456055 92.554291 44550.21875 126.337471 19057.404297 138.416367 17486.832031 149.018707 26093.574219 167.085892 94755.796875 167.11525 14311000.0 167.145096 102931.117188 207.146439 652304.875 235.141541 267845.40625 246.205093 20371.648438 253.096588 102288.96875 253.108978 73079.226562 253.151718 14609465.0 253.195724 78977.640625 253.206787 105419.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016349728 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](COC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-3-6(8(12)13)10-7(9(14)15)4-16-5(2)11/h6-7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=NUFHHRUNRBPJNS-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349728 SCANS=6701 50.780022 11010.37207 58.066051 31924.730469 60.0453 26951.673828 66.419022 14590.821289 68.050301 88221.867188 72.081497 72687.726562 79.80526 14050.834961 82.065742 432204.46875 84.081329 126613.796875 86.060432 12378.384766 88.039757 166804.59375 90.763802 13109.90332 92.55191 44490.105469 98.060333 112903.125 100.07605 562076.75 102.055161 46501.613281 103.039352 31640.783203 110.06044 111097.359375 116.034866 15343.874023 118.08683 37791.8125 125.062561 15963.466797 127.7939 13667.711914 128.070602 6998292.0 128.090256 50033.449219 130.049652 13711.570312 131.02359 14323.117188 131.033844 888819.9375 131.043808 30916.894531 142.086136 337440.0625 146.080994 4702726.0 146.104523 25565.492188 156.065216 179761.28125 160.096863 86266.632812 174.045425 39178.296875 174.075882 7157071.0 188.091522 5121142.0 192.086334 1430548.125 216.086746 53392.722656 223.148621 15153.594727 226.973953 14383.581055 234.096832 1935516.375 234.220749 16742.75 247.521637 17765.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016349729 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](COC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-3-6(8(12)13)10-7(9(14)15)4-16-5(2)11/h6-7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=NUFHHRUNRBPJNS-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349729 SCANS=6702 58.065891 37721.339844 58.436489 12259.324219 61.41774 19203.447266 68.050201 58684.03125 72.081512 81444.40625 74.609444 15526.943359 79.122093 13862.504883 82.06572 346476.75 84.081444 98597.15625 88.039757 145445.703125 92.550957 31294.427734 98.060349 94685.507812 100.075981 524553.3125 102.055206 35257.691406 110.060417 79785.65625 113.60878 17146.753906 118.086418 43927.257812 128.070572 5745225.5 128.090256 42873.617188 128.113586 16581.617188 131.033813 759328.875 131.044006 28764.796875 142.086029 285269.625 146.080978 3982721.25 156.065094 166393.78125 160.097092 81663.125 174.075851 5817530.5 188.091507 4114536.25 192.068008 27036.929688 192.086365 1149952.0 192.104523 30947.068359 209.392426 15258.166992 216.086823 34065.726562 234.096756 1572550.5 234.221893 22223.943359 END IONS BEGIN IONS TITLE=CCMSLIB00016349730 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](COC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-3-6(8(12)13)10-7(9(14)15)4-16-5(2)11/h6-7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=NUFHHRUNRBPJNS-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349730 SCANS=6703 55.591511 16061.379883 58.065868 27833.957031 60.45784 18500.197266 64.559868 19124.730469 68.050247 93150.109375 72.08149 77718.617188 82.065697 358234.1875 84.081207 135790.828125 88.039787 173349.15625 92.553574 53384.480469 98.060402 111834.109375 100.076118 542352.1875 102.055397 52038.828125 103.038933 42831.683594 103.334198 18675.271484 110.060257 97746.882812 118.086433 38847.496094 128.050735 48972.765625 128.070618 7252336.0 131.033844 990978.875 134.754776 18845.306641 139.508575 18369.589844 142.086075 345856.59375 146.081039 4863752.5 156.065155 224491.0 160.096588 68519.304688 174.075928 8863265.0 174.106796 47632.425781 188.056656 29613.144531 188.091568 6249760.5 192.086441 1728332.0 216.086594 54807.347656 222.17395 20684.025391 234.096909 2594200.0 234.222122 26491.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016349731 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](COC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-3-6(8(12)13)10-7(9(14)15)4-16-5(2)11/h6-7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=NUFHHRUNRBPJNS-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349731 SCANS=6704 50.046169 1854.360962 52.461559 1655.776245 53.09671 1954.336182 58.065948 2678.665283 58.546539 1930.253906 68.050171 11930.466797 72.08139 7703.627441 80.04995 2629.25293 82.065712 31859.736328 84.08123 10540.530273 88.039864 17629.261719 91.054764 2107.966064 92.548653 4281.364258 92.55452 5767.361816 98.060379 19425.451172 100.07608 54297.457031 102.055 2666.6604 103.039459 2353.59668 105.070168 5291.330566 110.060173 12531.112305 114.128181 10875.745117 118.08683 3078.268799 120.255409 1937.020874 120.966133 7347.691406 128.070618 651017.5 131.033859 79347.695312 142.086212 24826.476562 146.081039 460829.6875 156.06543 16308.265625 160.097321 5129.161133 160.111847 19349.226562 161.017715 3604.440186 166.016205 7357.485352 174.075928 818808.125 178.122284 2360.108398 188.091537 431299.5625 192.086441 188073.53125 192.104263 5989.382324 193.02832 4585.175781 193.044586 11766.068359 195.145966 2050.924072 206.117233 5704.333496 206.13446 3585.467285 216.085938 6615.885742 234.096924 200816.953125 234.116241 2956.080078 234.198166 4457.313965 234.221725 8682.40918 END IONS BEGIN IONS TITLE=CCMSLIB00016349732 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](COC(C)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-3-6(8(12)13)10-7(9(14)15)4-16-5(2)11/h6-7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=NUFHHRUNRBPJNS-MLWJPKLSSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349732 SCANS=6705 53.50106 5771.526367 58.06604 17659.009766 60.045231 9107.126953 68.050339 40025.871094 70.065781 5887.123047 72.08152 36820.242188 75.449181 6371.502441 82.06575 172007.625 84.081299 64291.164062 88.039787 87889.046875 92.553268 20172.175781 98.060341 64953.609375 100.069519 10986.444336 100.076073 259025.234375 102.055267 16917.445312 103.03936 20497.277344 110.060333 48015.628906 116.034233 7257.883789 117.256493 6398.39209 118.086456 10844.888672 128.045258 9019.802734 128.070618 3135688.75 128.090256 25955.177734 131.033844 405636.4375 131.043869 14107.683594 142.086136 165818.78125 146.081009 2040664.75 146.10495 17821.011719 156.06485 63479.671875 160.096619 34841.863281 165.833038 7229.639648 174.075897 3379238.0 174.106796 20282.900391 179.140259 7062.915039 188.091537 2367568.75 188.125778 13735.746094 192.08638 704461.5 193.294632 7676.13916 216.086258 29398.730469 234.096802 909982.9375 234.146866 9574.422852 234.185089 8422.316406 234.221497 16077.220703 END IONS BEGIN IONS TITLE=CCMSLIB00016349733 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-4-12(13(16)17)15-14(2,3)10-11-8-6-5-7-9-11/h5-9,12,15H,4,10H2,1-3H3,(H,16,17) INCHIAUX=FOHLLHBBHJJFAW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349733 SCANS=6706 57.070709 2219.733643 61.894859 1691.687012 68.177696 1643.699097 68.29847 1641.464844 72.226723 1935.37439 72.319099 1724.801758 88.910522 1678.51062 91.054337 3979.560791 92.554863 3870.174316 98.485687 1808.25769 105.070084 8311.261719 105.698288 1840.989624 119.049522 4089.373047 120.002693 3197.856445 120.072327 3984.123047 120.080833 67414.484375 121.064888 2290.592773 128.070526 21954.328125 129.074417 3208.234375 130.074799 10724.952148 131.034149 1984.088623 134.096832 2395.692139 142.085999 2491.098389 146.08078 7162.174805 147.084793 2830.37915 148.085571 10069.796875 148.111618 3652.63623 151.062469 3474.721191 151.07515 164706.015625 160.111954 2449.253662 174.075867 11734.369141 175.07962 3535.095459 176.080475 26203.119141 177.074234 1893.633057 178.337799 1998.557129 188.0914 6294.935059 190.096817 16468.904297 194.091019 4969.574219 206.039474 7636.399414 206.117432 2692.267578 218.040741 2826.713135 218.190063 48056.960938 236.050323 11651.645508 236.101456 11239.416992 236.164062 91567.867188 236.199371 21878.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016349734 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-4-12(13(16)17)15-14(2,3)10-11-8-6-5-7-9-11/h5-9,12,15H,4,10H2,1-3H3,(H,16,17) INCHIAUX=FOHLLHBBHJJFAW-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349734 SCANS=6707 51.024071 2105.574463 57.070911 7472.415039 57.534149 1764.177002 58.065979 56385.34375 59.054371 1708.235107 60.585239 1802.865112 63.61404 2125.367432 70.489357 2027.523926 72.131119 1831.031738 73.065269 2549.212158 91.042862 3687.693604 91.054733 529572.5625 92.553886 7275.503906 95.790131 2191.484375 103.054237 6168.894043 104.070953 3128.923096 105.010429 6479.208008 105.070198 332180.78125 106.073418 4125.158203 106.902473 2264.345459 118.086449 114977.679688 118.095016 5217.179199 119.085678 420301.09375 120.08091 382381.96875 121.064796 4919.591797 124.075684 3096.675293 132.101852 154403.59375 134.096451 3081.112793 142.282364 2681.03125 148.112259 8538.868164 149.059891 11389.908203 151.075119 9845.75293 162.127487 3772.07666 176.12677 4361.634766 176.143173 258213.3125 180.102158 10144.231445 186.904938 2254.345215 198.195801 4873.208984 204.944611 2418.900391 218.190125 191338.328125 218.207001 3685.184082 236.126343 70783.695312 236.14592 14652.53125 236.163864 459778.4375 236.1996 98156.601562 236.226395 3233.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016349735 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-2-10(12(15)16)13-8-11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,2,8H2,1H3,(H,15,16) INCHIAUX=XTFSPEVYOMSIFB-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349735 SCANS=6708 50.383362 2499.19043 51.528561 4804.747559 52.699169 2629.34082 58.063061 4133.658203 58.065979 133922.390625 58.068562 1797.065186 58.069019 2723.348633 81.752579 3412.345947 90.434334 3001.025879 91.055138 13625.450195 92.551117 7656.233887 93.070389 3951.140137 103.054443 8335.813477 104.062393 3305.183838 105.033791 7220.155273 105.070137 96643.210938 113.96389 6378.111816 117.070107 3457.080811 118.065201 63976.273438 119.064163 6550.678223 119.073082 250944.828125 120.080727 12341.708008 121.064911 34327.457031 121.922928 3324.845215 128.061676 10547.053711 130.065536 3751.025635 131.072968 11772.385742 131.085526 4430.388184 132.080765 7146.149902 143.085312 31783.847656 145.100937 11494.958008 151.075256 13720.854492 158.096436 5529.275391 159.968903 8617.09668 160.084229 20110.609375 160.090363 18342.597656 160.111877 3238573.75 160.134003 18464.279297 160.139496 24652.552734 160.147125 6654.422852 165.05394 4821.441406 171.849426 3249.778809 178.122437 106165.828125 206.076782 13856.833984 206.086349 7846.285645 206.11731 2014212.625 206.157318 16228.578125 224.094391 23666.339844 224.127716 98204.21875 224.162445 3539.518311 END IONS BEGIN IONS TITLE=CCMSLIB00016349736 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-2-10(12(15)16)13-8-11(14)9-6-4-3-5-7-9/h3-7,10-11,13-14H,2,8H2,1H3,(H,15,16) INCHIAUX=XTFSPEVYOMSIFB-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349736 SCANS=6709 51.528648 17156.677734 54.034809 10473.061523 58.063068 22968.466797 58.06599 565520.125 68.050163 11922.839844 68.262131 10238.943359 71.770988 11330.176758 75.617218 10304.204102 78.599838 10485.063477 81.033951 34789.476562 83.683258 9815.672852 86.257561 10648.813477 91.05452 82334.492188 92.552551 72151.382812 103.054802 32324.892578 104.062683 18829.097656 104.070084 10824.104492 105.070213 404833.3125 115.054123 10362.867188 117.07019 22560.474609 118.065323 194826.515625 119.049599 12939.330078 119.073097 1055885.5 119.082077 16166.637695 120.080643 49195.679688 121.064781 136457.25 127.949333 12002.49707 128.062057 59997.242188 128.070526 15983.473633 130.065414 40550.484375 131.073029 42170.242188 131.08522 28284.138672 132.080643 28450.431641 134.272568 9357.058594 143.085495 107714.054688 145.100937 48212.5 146.096008 12008.691406 148.075867 20097.820312 149.079163 53605.25 151.075226 221123.25 156.064651 19772.214844 158.096069 19420.578125 160.053284 17893.033203 160.084259 79184.476562 160.090469 61931.613281 160.111923 12481209.0 160.139511 92789.414062 160.147217 24853.832031 160.163071 18325.283203 164.106796 12847.169922 165.925003 9973.639648 168.111191 10524.791992 178.122437 497330.0 178.138092 24640.394531 198.251938 11356.708984 206.030762 13942.94043 206.076965 53837.527344 206.086487 34007.460938 206.117355 8080970.5 206.157242 60736.863281 224.1064 19461.410156 224.127838 350848.96875 224.161591 14390.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016349737 PEPMASS=228.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO6P/c1-2-5(6(8)9)7-3-4-13-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12) INCHIAUX=UCNMPUXUSYYYEO-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349737 SCANS=6710 56.05048 8607.792969 58.065922 7099.696289 59.077271 2171.026611 60.259399 2418.040039 68.050339 2795.013672 70.234451 2610.493652 72.045151 32122.617188 73.029121 34509.792969 84.081337 401120.28125 86.060692 4331.775879 92.553467 12130.198242 102.091629 18224.0625 111.454247 2559.125 111.750183 2447.04248 112.069519 2178.728271 112.075928 135429.15625 112.082298 3207.617432 130.060272 9297.947266 130.065765 21553.546875 130.086212 3018050.25 130.106583 17653.623047 130.123886 4841.492676 157.079468 3453.687988 182.057526 262015.890625 211.089508 5785.012207 221.216095 2507.182373 228.039719 4711.246582 228.062759 224189.234375 228.11499 4527.07666 228.170624 2603.940674 228.193176 4092.717529 228.234085 13036.220703 228.268143 51655.476562 246.349503 3580.334717 END IONS BEGIN IONS TITLE=CCMSLIB00016349738 PEPMASS=250.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO6P/c1-2-5(6(8)9)7-3-4-13-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12) INCHIAUX=UCNMPUXUSYYYEO-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349738 SCANS=6711 55.160648 1943.804321 84.081383 28679.230469 92.549316 4456.738281 98.060547 2481.926758 100.075897 8591.884766 101.079231 5836.26416 112.07589 6630.706055 120.081032 23181.324219 120.966232 613524.9375 124.064789 4499.150391 124.073334 55602.875 124.080803 1770.068481 130.086227 187634.796875 134.096176 8018.814453 136.075562 4998.835449 138.091171 7033.128418 138.976746 17548.082031 142.017502 2571.89624 151.074982 2977.152832 151.907532 2435.098877 152.042496 10710.75293 152.048492 8137.046387 152.068054 1594070.875 152.093414 9518.584961 152.100677 4234.871582 156.101776 9698.782227 158.107056 4424.775391 160.112122 5321.063477 161.992447 3270.843994 162.127808 3480.264404 164.008057 62920.503906 164.021194 3588.051514 165.054428 7275.470703 169.105194 6518.33252 170.078583 51243.515625 170.091873 4509.150879 182.079651 2700.72876 184.096924 7847.619141 186.10173 15952.774414 186.131104 5834.783203 193.094254 5274.049805 202.10733 19072.025391 203.110565 3802.062256 204.039536 44135.695312 204.112274 48738.710938 204.139664 4282.716309 215.11087 7730.644043 219.722412 2541.496338 232.136841 4361.14502 232.204987 16198.640625 250.044678 794391.625 250.102692 2520.938965 250.115295 20636.833984 250.14064 21176.652344 250.179031 9339.469727 250.217255 21801.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016349739 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO8P/c1-3-5(7(10)11)9-6(8(12)13)4(2)17-18(14,15)16/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)(H2,14,15,16)/t4-,5?,6+/m1/s1 INCHIAUX=LJVUSYNIEBEVFB-QBQQJPCDSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349739 SCANS=6712 62.139191 1711.581909 70.718842 2164.021973 72.081383 3150.696289 82.065666 5191.308594 92.444893 1862.591919 92.55024 2351.630859 95.085548 1749.953247 97.168968 1864.743042 100.07579 4488.713379 102.055077 8200.383789 105.070297 2733.686035 110.060272 8772.959961 115.24765 1967.335205 124.33107 2123.532715 126.292267 1931.201294 128.070374 9187.032227 142.08609 89675.796875 145.133011 3011.000732 151.075195 4905.348633 153.062973 2867.381348 153.564499 2049.237793 160.096542 46430.921875 170.080643 5540.984863 188.091492 242958.9375 198.085464 2667.864502 200.089676 4985.772461 240.062683 8613.006836 251.199936 6091.670898 269.100342 13060.685547 269.215363 2108.670898 269.246704 6547.925781 286.068878 13429.510742 286.124512 27578.457031 286.179382 5816.624023 286.211639 2342.222412 286.272827 8677.958984 286.29837 3162.093506 287.375092 2535.610107 END IONS BEGIN IONS TITLE=CCMSLIB00016349740 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO8P/c1-3-5(7(10)11)9-6(8(12)13)4(2)17-18(14,15)16/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)(H2,14,15,16)/t4-,5?,6+/m1/s1 INCHIAUX=LJVUSYNIEBEVFB-QBQQJPCDSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349740 SCANS=6713 57.125679 1707.643066 68.050117 7642.747559 72.081589 3513.335693 78.855011 1830.609253 82.065598 12287.458008 84.081383 3069.615479 92.5532 3271.619629 96.78672 2178.507324 98.728706 2106.886475 100.075867 8652.049805 102.055496 13876.199219 105.832977 2078.923584 110.060066 19012.84375 117.032623 2099.414795 121.064484 2726.74292 128.070709 27377.671875 142.086166 144725.828125 151.075363 3086.082275 160.096664 94087.625 170.08078 10883.197266 187.766281 1964.682373 188.091537 399177.46875 188.126724 4313.262207 195.846252 2174.306396 200.089523 3291.300537 240.062424 17449.90625 251.200348 7074.489258 267.93924 2105.750977 268.129883 2012.739014 269.099854 8554.230469 269.247589 6243.863281 286.069092 10372.516602 286.124542 27176.757812 286.179138 3718.495605 286.268707 9724.674805 END IONS BEGIN IONS TITLE=CCMSLIB00016349741 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO8P/c1-3-5(7(10)11)9-6(8(12)13)4(2)17-18(14,15)16/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13)(H2,14,15,16)/t4-,5?,6+/m1/s1 INCHIAUX=LJVUSYNIEBEVFB-QBQQJPCDSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch3_P3_E5.mzML:scan:2737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349741 SCANS=6714 54.464619 1553.094849 57.594269 1611.296631 63.190029 1778.367798 82.065437 3517.292236 92.550842 7013.862305 105.07016 2138.299561 110.060272 4897.824707 114.091454 9435.885742 121.064651 2338.488281 128.070633 26560.875 142.086166 62240.535156 142.947723 3892.043457 143.870468 2076.127441 151.075058 5084.844238 156.065292 3883.691895 160.096756 10061.479492 163.148041 2574.244385 170.081039 3295.838867 174.075958 3444.073975 188.091568 177016.515625 226.048767 3285.295166 240.063248 2927.367676 240.267868 4327.495605 251.200226 6845.020508 259.047638 2705.617432 269.09903 7240.24707 269.175323 3080.998779 269.209381 3287.2771 269.247894 3213.009033 286.067505 7437.158203 286.124237 13129.956055 286.178955 4051.703125 286.21051 2599.163574 286.269623 10380.967773 END IONS BEGIN IONS TITLE=CCMSLIB00016349742 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C11H21NO2/c1-3-6-9(2)12-11(10(13)14)7-4-5-8-11/h9,12H,3-8H2,1-2H3,(H,13,14) INCHIAUX=WAABEYSCLDPIKE-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349742 SCANS=6715 69.146118 5120.901367 71.08625 66016.78125 71.210297 6824.749512 75.026894 22522.892578 79.917511 5412.637695 84.081322 1353939.375 92.053238 6628.402832 92.552719 44623.628906 130.086197 1060547.0 154.158936 225552.078125 200.164246 1422555.5 200.237259 12392.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016349743 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C11H21NO2/c1-3-6-9(2)12-11(10(13)14)7-4-5-8-11/h9,12H,3-8H2,1-2H3,(H,13,14) INCHIAUX=WAABEYSCLDPIKE-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349743 SCANS=6716 60.95945 4979.653809 62.751629 4850.952148 67.055183 5976.296875 71.086182 64388.246094 74.16996 5122.331543 84.081337 1049852.5 88.204674 4900.919434 92.548698 5180.095703 92.553596 11696.84668 93.261864 4951.348633 122.972366 5010.625 130.086197 875810.0 150.412445 5128.330078 154.146057 9378.542969 154.158829 173521.3125 154.168503 4555.041504 200.093262 38750.4375 200.16423 1235429.0 200.23642 11386.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016349744 PEPMASS=148.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCS INCHI=InChI=1S/C7H17NS/c1-3-4-7(2)8-5-6-9/h7-9H,3-6H2,1-2H3 INCHIAUX=SAORRDKKYDQCFH-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349744 SCANS=6717 61.01149 14089077.0 64.106308 200783.390625 65.367027 165222.484375 68.709648 212427.546875 71.082626 396014.1875 71.08625 5787321.0 74.071083 178513.765625 75.026756 474390.0625 78.033592 242823.328125 78.037849 3776921.25 88.106857 324029.25 88.11261 12629543.0 88.11689 141693.9375 88.118294 421483.6875 91.607773 176651.84375 92.552757 231529.765625 114.128052 566571.3125 131.08847 571247.0625 148.11528 33261552.0 165.017868 217153.53125 165.751694 265576.03125 167.440018 229752.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349745 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CS)C(=O)O INCHI=InChI=1S/C8H17NO2S/c1-3-4-6(2)9-7(5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11) INCHIAUX=VOXCTVGTIOFPHW-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349745 SCANS=6718 50.19141 157841.125 50.738441 156282.234375 52.448971 183513.421875 58.995819 477353.90625 59.22393 146735.609375 71.086273 5685391.0 74.19516 177605.3125 76.022202 3845021.25 84.14563 190191.859375 86.990532 2489252.75 88.112671 807765.125 92.550217 398947.1875 105.000809 8685245.0 114.217194 206350.40625 122.027138 32166256.0 132.772873 174140.375 140.924637 186138.796875 146.099594 1341940.625 169.924179 165099.25 175.078842 532377.8125 183.345901 176208.796875 192.105057 22793996.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349746 PEPMASS=145.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCN INCHI=InChI=1S/C8H20N2/c1-3-5-8(2)10-7-4-6-9/h8,10H,3-7,9H2,1-2H3 INCHIAUX=AYTJXMVXSTXBEN-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349746 SCANS=6719 53.049599 45829.0 53.632511 43593.117188 57.63731 44494.578125 58.065979 4346766.0 70.065857 49088.640625 71.086182 368530.96875 72.081543 57123.394531 75.092209 294305.84375 86.096786 71246.476562 86.241219 57145.648438 88.112694 235602.765625 92.552147 79261.640625 100.079193 63309.398438 100.112427 646424.3125 100.962761 50690.585938 104.070976 503017.90625 108.112488 66567.609375 108.872002 57989.867188 128.124329 78460.710938 128.143402 19357800.0 128.163284 146529.765625 145.169785 14145033.0 157.942535 50890.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016349747 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C13H28N4O2/c1-5-7-10(2)17(4)13(15-3)16-9-6-8-11(14)12(18)19/h10-11H,5-9,14H2,1-4H3,(H,15,16)(H,18,19)/t10?,11-/m0/s1 INCHIAUX=VCSQYTXLZALXLC-DTIOYNMSSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349747 SCANS=6720 68.306442 41223.507812 70.062172 103294.125 70.065857 1433631.25 71.061058 273321.53125 71.086143 50062.519531 72.044922 39153.109375 72.077477 62661.851562 72.081497 1456331.875 88.087502 3716568.75 88.091797 67039.976562 88.112587 291442.15625 92.552711 113358.703125 96.77742 46215.3125 97.076439 404858.875 98.060471 160659.46875 110.24675 49168.917969 112.086967 70798.8125 112.943268 43394.742188 113.071251 477525.25 114.102753 164772.421875 115.086868 928157.5 115.110283 116570.617188 116.070778 2141127.75 119.544891 38625.347656 126.519676 40365.871094 140.118408 208693.859375 140.143097 443937.75 141.066208 70756.265625 141.102005 468515.59375 142.122833 44415.617188 142.134232 1161734.5 142.158936 4662750.0 145.090027 45434.472656 158.093216 306223.0 158.128647 6667993.0 164.947418 43683.398438 167.154282 137997.0 168.112686 110301.773438 168.137939 96780.085938 183.14917 163006.0 184.180603 1550906.75 185.164551 1358829.875 186.124771 406794.25 186.148666 5779127.5 202.143265 107444.320312 203.148529 68003.179688 228.170319 1030856.8125 228.206024 88283.132812 229.238693 499760.53125 242.08429 45986.667969 255.218094 268291.59375 273.228119 22253362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349748 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-5-7-10(2)17-11(12(18)19)8-6-9-16-13(14-3)15-4/h10-11,17H,5-9H2,1-4H3,(H,18,19)(H2,14,15,16)/t10?,11-/m0/s1 INCHIAUX=WNCYLARRJXUCLK-DTIOYNMSSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349748 SCANS=6721 68.306442 41223.507812 70.062172 103294.125 70.065857 1433631.25 71.061058 273321.53125 71.086143 50062.519531 72.044922 39153.109375 72.077477 62661.851562 72.081497 1456331.875 88.087502 3716568.75 88.091797 67039.976562 88.112587 291442.15625 92.552711 113358.703125 96.77742 46215.3125 97.076439 404858.875 98.060471 160659.46875 110.24675 49168.917969 112.086967 70798.8125 112.943268 43394.742188 113.071251 477525.25 114.102753 164772.421875 115.086868 928157.5 115.110283 116570.617188 116.070778 2141127.75 119.544891 38625.347656 126.519676 40365.871094 140.118408 208693.859375 140.143097 443937.75 141.066208 70756.265625 141.102005 468515.59375 142.122833 44415.617188 142.134232 1161734.5 142.158936 4662750.0 145.090027 45434.472656 158.093216 306223.0 158.128647 6667993.0 164.947418 43683.398438 167.154282 137997.0 168.112686 110301.773438 168.137939 96780.085938 183.14917 163006.0 184.180603 1550906.75 185.164551 1358829.875 186.124771 406794.25 186.148666 5779127.5 202.143265 107444.320312 203.148529 68003.179688 228.170319 1030856.8125 228.206024 88283.132812 229.238693 499760.53125 242.08429 45986.667969 255.218094 268291.59375 273.228119 22253362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349749 PEPMASS=321.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-3-4-8(2)14-9(12(17)18)5-6-11(16)15-10(7-21)13(19)20/h8-10,14,21H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=JATJLRSVSYQENN-AGROOBSYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349749 SCANS=6722 52.91502 1961.299683 67.44149 1827.847656 70.063599 2092.28125 71.765038 2305.563232 71.98275 20252.550781 76.022118 7432.164551 83.849274 2078.330811 84.044922 71601.257812 85.018791 2782.705322 86.010033 5534.150391 86.015343 106230.320312 86.990387 2657.469971 90.977249 12668.802734 92.549347 2542.601562 100.870644 2158.838623 102.055222 5458.724609 105.000526 10207.953125 110.128403 2244.419678 122.017517 2753.590576 122.027 98975.109375 130.03801 2399.364502 130.049759 269908.09375 142.031815 39383.496094 143.229126 2398.156494 148.059967 3190.04834 150.169815 2360.028076 154.001434 7213.979004 154.122314 48968.820312 170.026535 4517.69873 188.037262 97067.835938 188.051331 2437.994385 200.113632 1770.076416 200.127655 98431.96875 213.87822 2939.482178 216.031601 9129.25293 217.027985 3809.833496 218.137466 14470.181641 234.042557 188279.34375 251.069153 20384.542969 275.111145 3524.803467 275.141663 77446.03125 278.128479 2612.782959 303.134308 3548.856201 321.147095 417861.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016349750 PEPMASS=321.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-3-4-8(2)14-9(12(17)18)5-6-11(16)15-10(7-21)13(19)20/h8-10,14,21H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=JATJLRSVSYQENN-AGROOBSYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349750 SCANS=6723 56.050388 2628.260254 56.637211 1840.099731 60.61726 2069.429688 62.245281 1987.52832 71.085983 3431.940918 76.022148 3628.255371 84.03981 3688.770508 84.044983 107453.414062 85.029129 2398.092041 90.866203 2197.231445 91.572144 2135.859131 92.550987 14953.525391 96.752449 2316.700439 99.746323 2211.912842 102.055313 74011.804688 114.091949 2886.460205 122.027107 179137.640625 122.040192 3837.820068 127.563057 2179.584473 130.086411 4256.785645 131.117874 6374.102051 132.011002 4333.607422 142.032181 8863.797852 144.586441 2089.102539 154.122421 40296.066406 170.026978 4995.508301 172.102524 3555.472168 172.13298 555287.1875 187.053421 27109.927734 188.037216 2953.755127 205.062485 3831.077148 215.048157 55449.472656 233.058792 221370.0625 233.076782 4977.099609 244.165115 8051.699219 303.13678 167543.125 306.385559 2594.392334 321.147156 338050.3125 321.186859 5423.438965 331.457367 2566.791016 END IONS BEGIN IONS TITLE=CCMSLIB00016349751 PEPMASS=343.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O5S/c1-3-4-8(2)14-9(12(17)18)5-6-11(16)15-10(7-21)13(19)20/h8-10,14,21H,3-7H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t8?,9-,10-/m0/s1 INCHIAUX=JATJLRSVSYQENN-AGROOBSYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349751 SCANS=6724 51.041012 2202.31958 55.914982 2440.599609 58.747379 2516.621338 64.275047 2356.435059 71.982773 141044.0625 72.695374 2517.847656 85.018982 4378.769043 86.015381 427176.90625 87.018791 3673.147461 90.977142 68875.046875 92.553329 4953.106934 130.049393 3865.157471 143.998032 5813.915039 144.008774 57469.191406 152.032257 5815.842285 154.001907 4427.265137 155.996918 2762.974854 161.237427 2766.762451 173.758545 2597.602051 178.119644 5125.82373 194.114685 7812.680664 202.995102 4134.065918 210.019257 7668.995117 212.0354 4888.629395 217.027786 5037.18457 222.08728 4499.746582 222.093765 2857.427246 222.109726 175425.671875 228.028976 16898.029297 238.014206 3652.240967 240.119919 30221.205078 256.024475 56831.417969 281.132019 5394.166016 286.200684 2826.566895 291.130585 3544.91748 300.121033 2436.087891 307.108154 5911.549316 309.141602 4716.61377 325.118896 32851.082031 343.129211 511395.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016349752 PEPMASS=250.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H23NO5/c1-3-4-7(2)12-8(5-13)10(16)11(17)9(15)6-14/h5,7-12,14-17H,3-4,6H2,1-2H3/t7?,8-,9+,10+,11+/m0/s1 INCHIAUX=BCVMUWVBGLONFP-DSNCZLQVSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349752 SCANS=6725 56.78064 15202.498047 60.045059 67358.992188 60.612431 14547.710938 61.451771 15947.913086 61.888519 20541.890625 62.35564 16413.462891 69.566399 15971.44043 71.086197 43409.527344 72.045082 161924.40625 79.090057 16435.669922 84.044899 96899.328125 85.028877 39118.820312 92.550194 30448.392578 92.55526 28329.460938 96.04509 21210.755859 97.028709 30544.746094 98.060303 39046.460938 99.044373 17949.626953 102.055313 19796.759766 110.007736 16461.707031 114.055489 30406.716797 121.721237 17148.085938 126.055077 108783.679688 127.03904 34280.628906 130.122406 41515.214844 142.122833 113289.671875 144.065414 239769.9375 162.075882 394026.03125 166.122604 27185.693359 190.106506 33419.753906 207.112671 17471.224609 214.142838 103051.65625 232.154037 3844082.75 250.164536 770175.75 250.190659 30995.740234 258.579132 18210.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016349753 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-3-4-7(2)10-8(5-6-13)9(11)12/h7-8,10,13H,3-6H2,1-2H3,(H,11,12)/t7?,8-/m0/s1 INCHIAUX=NIRDRHAYCKSAAD-MQWKRIRWSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349753 SCANS=6726 56.050308 1161522.5 58.022381 170724.125 68.117393 176238.21875 71.08625 2250378.25 73.011513 356099.125 76.036827 181224.875 76.829498 195147.359375 84.208008 167030.796875 90.037682 30887056.0 92.552177 711610.0 118.032227 10773917.0 119.016083 375919.75 136.042496 21065164.0 146.214645 219464.40625 160.115204 3193830.75 184.420135 201278.671875 206.100006 377228.75 206.120605 25225950.0 225.467407 186360.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016349754 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-3-4-7(2)10-8(5-6-13)9(11)12/h7-8,10,13H,3-6H2,1-2H3,(H,11,12)/t7?,8-/m0/s1 INCHIAUX=NIRDRHAYCKSAAD-MQWKRIRWSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349754 SCANS=6727 50.2677 406599.75 51.502659 345252.0625 51.529579 597914.5625 56.05032 8736656.0 69.951897 466476.9375 70.730209 436472.8125 71.086227 19429392.0 73.011292 3997483.0 75.02681 568044.3125 78.324463 393659.78125 79.337448 453372.15625 90.026154 1638257.25 90.037697 257897664.0 90.046654 1143502.5 90.048889 1262824.625 90.052643 800005.375 92.553757 1161357.75 100.021713 448610.59375 102.055328 2026276.125 107.625717 561618.3125 117.48423 530093.25 118.032242 94544544.0 119.016342 3371269.5 131.568542 463859.96875 136.042542 182169984.0 136.064056 1334785.625 145.770889 455817.71875 145.783234 560187.125 160.101791 1301776.0 160.115234 30389090.0 186.98613 580199.1875 188.109818 765207.1875 206.120651 235911152.0 206.160477 1677747.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349755 PEPMASS=103.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NN INCHI=InChI=1S/C5H14N2/c1-3-4-5(2)7-6/h5,7H,3-4,6H2,1-2H3 INCHIAUX=CSJBVJNWPQVWQP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349755 SCANS=6728 50.13636 4803.850098 58.008968 4892.88623 71.086273 163658.1875 86.09668 9006.114258 92.550247 10599.324219 92.555252 7056.116699 99.83429 5626.20166 103.12326 125203.40625 117.944893 5051.979492 END IONS BEGIN IONS TITLE=CCMSLIB00016349756 PEPMASS=103.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NN INCHI=InChI=1S/C5H14N2/c1-3-4-5(2)7-6/h5,7H,3-4,6H2,1-2H3 INCHIAUX=CSJBVJNWPQVWQP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349756 SCANS=6729 50.26638 4451.033691 50.521019 4356.765625 58.066051 7309.992188 60.192909 5668.976562 65.361481 5261.583984 68.418449 4628.198242 71.086258 314868.4375 71.089523 6426.123047 71.090248 13081.75293 103.087013 12969.802734 103.116463 11838.575195 103.123367 225744.0625 103.130272 5735.271484 116.031677 5395.963379 END IONS BEGIN IONS TITLE=CCMSLIB00016349757 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-5-10(2)14(3)7-6-11-8-12-9-13-11/h8-10H,4-7H2,1-3H3,(H,12,13) INCHIAUX=QRBQVOYGUXALJR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349757 SCANS=6730 55.300819 546004.5625 58.065891 1510663.875 63.813091 418962.03125 68.050171 662599.4375 71.086227 702280.0 92.549263 1141632.0 92.55423 846569.8125 97.076431 73860120.0 100.112411 8123554.0 109.076279 74181520.0 126.102592 32848284.0 186.726212 492135.625 194.164749 3153622.25 195.288361 587845.1875 196.180603 193467984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349758 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-5-10(2)14(3)7-6-11-8-12-9-13-11/h8-10H,4-7H2,1-3H3,(H,12,13) INCHIAUX=QRBQVOYGUXALJR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349758 SCANS=6731 50.555851 428980.34375 52.579689 418080.3125 54.283649 489308.5625 58.0658 925883.375 66.048523 503304.5 68.050217 500666.78125 71.086411 671984.8125 82.065727 562288.3125 92.55024 1249310.625 97.076393 88116064.0 100.112396 10343558.0 109.076233 86685584.0 126.102531 42373988.0 126.116089 771281.8125 128.11795 556193.8125 194.16507 3973987.0 196.180542 255819456.0 213.321701 637676.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016349759 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-5-10(2)14(3)7-6-11-8-12-9-13-11/h8-10H,4-7H2,1-3H3,(H,12,13) INCHIAUX=QRBQVOYGUXALJR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349759 SCANS=6732 58.06591 761581.25 59.449471 261763.875 68.050293 372452.09375 82.335167 277483.125 92.550102 659479.1875 92.556252 298463.3125 97.076469 44025936.0 100.112503 5508337.5 109.076302 44942492.0 110.087471 262514.40625 126.102638 21886928.0 164.249649 319335.1875 194.165359 2202150.75 196.180649 129593152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349760 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-5-10(2)14(3)7-6-11-8-12-9-13-11/h8-10H,4-7H2,1-3H3,(H,12,13) INCHIAUX=QRBQVOYGUXALJR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349760 SCANS=6733 56.07901 395558.125 56.982361 472989.9375 57.457272 397401.75 58.065941 1909271.125 59.285011 448289.25 60.26976 369967.96875 68.050079 1245571.75 71.086189 869629.0 74.752258 440971.25 92.549957 535617.1875 97.076447 112874832.0 100.112518 14635252.0 109.076286 118501616.0 119.642082 520954.53125 126.1026 57386792.0 169.362961 535009.6875 194.164948 4882984.5 196.143448 2111561.25 196.180634 298219360.0 196.210541 1472036.5 196.218063 2146306.25 204.931396 499895.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349761 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-5-10(2)14(3)7-6-11-8-12-9-13-11/h8-10H,4-7H2,1-3H3,(H,12,13) INCHIAUX=QRBQVOYGUXALJR-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:4802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349761 SCANS=6734 50.991611 1434.672363 56.150688 1740.457642 68.995903 1559.181519 73.841881 1556.199097 75.022873 3424.693115 75.027008 49465.679688 85.796089 1849.581421 92.553123 2305.076416 97.076447 137616.3125 97.081627 1841.132202 100.112511 17286.070312 107.048943 2195.138428 109.068581 4424.567871 109.076279 101342.835938 117.047997 3804.268555 119.043663 3653.187256 120.683594 1694.012085 124.960587 1830.716553 126.1026 65858.59375 137.479126 1830.096069 138.102051 2237.70166 142.405411 1784.463379 151.075241 28124.089844 167.559875 1936.629517 184.49852 2315.228516 187.502899 1866.308472 194.109436 5291.983887 194.165436 5602.676758 195.406067 2056.414551 196.115036 9285.75293 196.132401 10852.280273 196.141541 3346.950195 196.180695 557902.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349762 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-5-9(2)14-11(12(16)17)6-10-7-13-8-15(10)3/h7-9,11,14H,4-6H2,1-3H3,(H,16,17)/t9?,11-/m0/s1 INCHIAUX=UGDLQGULGHUXSP-UMJHXOGRSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349762 SCANS=6735 58.08025 7794.887207 60.254139 8416.510742 69.043152 8488.179688 74.427773 8602.880859 83.061012 47445.433594 92.550537 18074.777344 95.061058 11144.061523 96.068626 423493.34375 96.073624 11196.141602 96.922096 10707.333984 97.076431 575636.8125 100.112389 17587.591797 108.450897 9581.858398 109.076279 683892.0625 109.081818 12242.991211 109.084084 12398.432617 110.071609 74841.453125 114.12825 9058.829102 123.054916 12591.382812 124.086983 1065565.0 125.071083 25610.044922 125.094772 569187.375 126.1026 639559.9375 141.065872 47897.8125 144.101776 16701.722656 153.065613 226271.796875 196.180649 1643360.875 201.55069 10514.037109 222.159409 115492.21875 240.170227 2065400.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349763 PEPMASS=262.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-5-9(2)14-11(12(16)17)6-10-7-13-8-15(10)3/h7-9,11,14H,4-6H2,1-3H3,(H,16,17)/t9?,11-/m0/s1 INCHIAUX=UGDLQGULGHUXSP-UMJHXOGRSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349763 SCANS=6736 56.577339 1765.342651 64.745972 1857.309448 71.160751 2357.356445 71.982712 17491.460938 85.018951 26208.429688 90.977112 49514.414062 92.549263 9997.398438 92.555557 4654.238281 103.910606 2591.295898 115.060013 1895.835449 118.510193 2080.96582 119.058113 13589.082031 122.094131 61124.015625 134.264755 2272.414062 140.10437 4193.811035 147.052765 2043.962769 158.964172 12851.90625 166.083618 485132.9375 166.112595 3915.042236 175.04776 7956.115723 207.95636 7072.078613 260.747437 2266.582031 262.152161 110023.65625 268.431244 2007.17749 END IONS BEGIN IONS TITLE=CCMSLIB00016349764 PEPMASS=162.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCSC INCHI=InChI=1S/C8H19NS/c1-4-5-8(2)9-6-7-10-3/h8-9H,4-7H2,1-3H3 INCHIAUX=GGGKTDSTWSUVRN-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349764 SCANS=6737 60.003139 98156.515625 61.011452 114600.101562 75.018303 269171.59375 75.026962 49033356.0 75.035683 305855.90625 92.551239 308863.96875 102.128403 407573.53125 114.127922 212021.3125 136.794128 124509.265625 138.803467 137603.640625 145.034729 401568.28125 162.130905 3749197.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349765 PEPMASS=162.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCSC INCHI=InChI=1S/C8H19NS/c1-4-5-8(2)9-6-7-10-3/h8-9H,4-7H2,1-3H3 INCHIAUX=GGGKTDSTWSUVRN-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:5019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349765 SCANS=6738 50.019821 1316.082764 57.99469 1269.7146 73.011177 1642.081055 75.026947 72881.375 91.967247 1606.650391 92.549461 2275.922607 114.054947 2462.428223 116.107437 2108.2854 144.102112 3043.12085 145.034012 23145.888672 162.060074 9254.301758 162.093277 1907.213379 162.112503 4522.288574 162.130524 9573.93457 END IONS BEGIN IONS TITLE=CCMSLIB00016349766 PEPMASS=201.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCNC(C)=O INCHI=InChI=1S/C11H24N2O/c1-4-7-10(2)12-8-5-6-9-13-11(3)14/h10,12H,4-9H2,1-3H3,(H,13,14) INCHIAUX=BAHDCXVOGNESSF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349766 SCANS=6739 56.345341 238860.28125 63.3801 177632.78125 67.508179 224595.53125 68.881233 217621.671875 71.086281 438300.34375 71.211258 214789.578125 71.215172 231691.328125 72.04509 2775286.5 72.081467 4765212.5 72.449783 230208.890625 88.112808 441155.15625 92.552994 326921.34375 114.09156 61261328.0 131.117813 9032883.0 142.158936 3891111.5 201.195862 111569200.0 201.234116 772474.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349767 PEPMASS=201.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCNC(C)=O INCHI=InChI=1S/C11H24N2O/c1-4-7-10(2)12-8-5-6-9-13-11(3)14/h10,12H,4-9H2,1-3H3,(H,13,14) INCHIAUX=BAHDCXVOGNESSF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349767 SCANS=6740 50.306129 5563.123047 51.281631 6925.92627 52.423698 6487.719238 55.653191 6374.070312 62.21349 6048.428223 71.086258 11998.475586 72.044983 62549.59375 72.081467 106361.96875 74.740219 6183.601562 75.027199 10053.444336 75.34005 8341.200195 81.82869 6407.537598 86.915756 6558.131348 88.112679 8852.336914 88.793159 6629.142578 92.550987 15413.575195 114.09156 1386573.375 114.127899 198037.578125 122.760406 7203.306641 131.117828 182344.59375 137.375259 7830.155273 142.159012 88787.75 201.195862 2474641.75 201.234299 37749.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016349768 PEPMASS=201.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCNC(C)=O INCHI=InChI=1S/C11H24N2O/c1-4-7-10(2)12-8-5-6-9-13-11(3)14/h10,12H,4-9H2,1-3H3,(H,13,14) INCHIAUX=BAHDCXVOGNESSF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:4707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349768 SCANS=6741 72.045013 3609.008301 72.08149 11622.172852 81.259216 1887.938477 92.532112 1722.915039 92.551903 7983.334961 99.74247 1661.391724 100.112091 2900.746582 103.682472 1782.80127 114.091583 78834.296875 114.12764 2980.591553 115.979607 2134.513184 128.106506 3572.46582 128.143234 14242.041016 131.117813 8904.78125 131.974136 9372.976562 133.989609 4973.835449 140.273346 1740.834351 142.159027 4255.518066 143.154663 2532.405029 149.984512 11279.791016 156.118912 3791.809326 159.968658 6733.527832 177.97934 9691.038086 184.205948 2632.317383 199.161087 4530.667969 201.122971 2871.790771 201.141434 3797.19043 201.15834 3174.268799 201.176712 14464.884766 201.195526 116194.796875 201.224518 2156.015869 201.232742 2241.018311 202.76445 1720.353149 END IONS BEGIN IONS TITLE=CCMSLIB00016349769 PEPMASS=146.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCO INCHI=InChI=1S/C8H19NO/c1-3-5-8(2)9-6-4-7-10/h8-10H,3-7H2,1-2H3 INCHIAUX=BABFRBCLCKFQNF-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:4747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349769 SCANS=6742 57.307152 1232.609863 58.065849 5977.987793 76.076401 8926.520508 76.080254 1399.534302 79.69928 1386.673462 82.065376 1673.048584 84.081284 2746.853516 84.137589 1445.801514 86.096878 3304.586426 87.100243 3566.003174 87.106918 1739.631226 92.552544 1999.531982 98.665749 1427.142944 100.07621 11243.02832 100.112411 27869.091797 101.071251 4906.859863 101.109322 2784.199707 101.1157 19481.554688 103.123466 2282.685547 114.091438 1831.634766 115.094994 5854.587402 118.068466 21173.361328 121.966248 6543.534668 122.969704 4507.992188 128.106949 3907.316406 129.110062 2466.832275 146.062378 15943.183594 146.0811 17648.027344 146.098572 3211.55957 146.117554 20228.462891 146.136429 4778.788086 146.153809 44566.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016349770 PEPMASS=159.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCN INCHI=InChI=1S/C9H22N2/c1-3-6-9(2)11-8-5-4-7-10/h9,11H,3-8,10H2,1-2H3 INCHIAUX=GPPKGIMVZYIFNP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349770 SCANS=6743 50.479469 59405.441406 70.116837 63185.203125 71.086243 68994.320312 72.08149 11341979.0 81.781403 60443.28125 82.699013 64637.070312 86.160721 64171.726562 88.112732 150491.59375 90.977127 1584870.375 92.551323 423841.4375 103.567429 66237.265625 109.878693 64308.613281 114.091812 89614.289062 121.617172 69502.367188 123.743347 73569.171875 142.142639 100026.375 142.158951 5316097.5 159.185379 2087249.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349771 PEPMASS=159.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCN INCHI=InChI=1S/C9H22N2/c1-3-6-9(2)11-8-5-4-7-10/h9,11H,3-8,10H2,1-2H3 INCHIAUX=GPPKGIMVZYIFNP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349771 SCANS=6744 70.06588 65932.523438 71.086243 401346.8125 72.07312 503381.15625 72.074753 297799.65625 72.081482 60858812.0 72.088051 362736.15625 72.089813 372010.09375 72.092247 172215.4375 73.442734 67557.882812 81.183144 62791.089844 88.112663 912960.125 92.551514 129963.65625 114.127998 113676.148438 142.158905 28104284.0 148.094604 87700.101562 159.129196 232225.390625 159.149857 126598.257812 159.185364 9583158.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349772 PEPMASS=232.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCC)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-4-6-9(3)12-10(11(13)14)8-15-7-5-2/h5,9-10,12H,2,4,6-8H2,1,3H3,(H,13,14)/t9?,10-/m0/s1 INCHIAUX=OCFPGHBKPQHPPO-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349772 SCANS=6745 51.975231 162794.46875 56.68692 157427.203125 58.81245 157319.609375 69.418907 182692.078125 71.086037 439702.8125 73.011383 22410624.0 83.127609 183104.078125 83.368568 164274.9375 88.039787 426284.84375 88.112473 940615.9375 92.550278 465730.71875 99.026527 198752.125 100.112297 235066.109375 120.011436 266255.3125 134.498672 193282.15625 144.084335 929115.0 144.149139 222144.359375 145.031662 68979408.0 145.055511 576753.625 146.099396 275035.0 158.117188 1392079.375 162.05777 1395519.375 174.092072 197270.9375 175.750549 206293.140625 188.456253 204991.09375 190.089035 971401.4375 192.130753 197321.0625 232.117554 269903.28125 232.136383 11358532.0 232.154556 232539.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016349773 PEPMASS=232.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCC)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-4-6-9(3)12-10(11(13)14)8-15-7-5-2/h5,9-10,12H,2,4,6-8H2,1,3H3,(H,13,14)/t9?,10-/m0/s1 INCHIAUX=OCFPGHBKPQHPPO-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349773 SCANS=6746 53.81435 9268.848633 56.510658 10347.842773 58.995739 14795.489258 61.86195 12135.583008 61.91341 8969.182617 64.514061 10749.763672 69.25312 10329.577148 71.086319 85419.601562 73.011337 3073947.75 73.029266 19859.025391 74.006668 29585.941406 75.026917 11914.758789 76.022186 9883.722656 83.586906 9910.978516 84.57312 10167.951172 86.990517 27876.121094 88.035271 10062.901367 88.039703 63151.109375 88.112633 135336.375 92.551598 32583.664062 95.060501 77849.835938 99.026733 46907.492188 100.112396 98401.03125 104.007874 13833.385742 116.053139 18789.699219 120.011467 50150.351562 120.443336 11106.813477 133.024338 21702.011719 133.034027 288304.03125 143.449081 11174.504883 144.084061 137281.328125 144.976303 12465.466797 145.008026 68203.90625 145.012558 45100.949219 145.03183 10080395.0 145.051071 43204.503906 145.055618 65823.171875 145.062408 21544.462891 158.117462 163673.8125 162.059845 598858.875 172.206558 14486.055664 186.131378 29978.515625 190.089523 142880.5 215.108765 15392.222656 230.121689 17618.095703 232.137436 3513177.25 232.186172 29285.265625 232.208221 33287.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016349774 PEPMASS=254.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CCC)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-4-6-9(3)12-10(11(13)14)8-15-7-5-2/h5,9-10,12H,2,4,6-8H2,1,3H3,(H,13,14)/t9?,10-/m0/s1 INCHIAUX=OCFPGHBKPQHPPO-AXDSSHIGSA-N PUBMED=2-Pentanone_Amine_batch5_P5_E7.mzML:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349774 SCANS=6747 55.815102 1520.128906 75.294579 1607.522095 76.951843 1671.758911 92.551117 4118.04248 95.01075 4415.151367 95.486977 1692.026855 96.068718 4442.029785 97.075829 3153.703613 105.069923 2098.27417 126.211792 2046.030884 128.514664 1828.328613 133.529953 2068.547119 138.021347 2221.412598 139.018341 4840.168945 140.422699 1982.890625 166.998978 3654.276123 167.01355 105020.960938 167.028259 3350.311279 167.081299 3149.888916 168.080948 3921.876221 174.204468 2984.921387 176.735764 2189.997314 240.417603 1883.842163 254.118179 110021.429688 254.186447 24068.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016349775 PEPMASS=270.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)(C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5/c1-13(2,12(16)17)14-7-8-5-9(18-3)11(15)10(6-8)19-4/h5-6,14-15H,7H2,1-4H3,(H,16,17) INCHIAUX=CUQZERRAVMYYEZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349775 SCANS=6748 57.643429 1813.644165 62.639919 1866.497681 63.642601 1644.792358 70.235748 1807.488281 75.367737 1792.241089 76.188293 2176.458496 78.503929 1845.049683 86.060364 8807.804688 87.044487 16840.224609 92.55146 12656.5625 104.070953 123054.953125 104.076897 1718.692993 120.3069 1910.586548 123.0438 3362.665771 155.726212 2094.476074 167.070099 826682.3125 168.073151 3567.594971 265.48587 2256.655029 270.228394 4326.244629 270.279358 11779.510742 270.315216 37817.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016349776 PEPMASS=270.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)(C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5/c1-13(2,12(16)17)14-7-8-5-9(18-3)11(15)10(6-8)19-4/h5-6,14-15H,7H2,1-4H3,(H,16,17) INCHIAUX=CUQZERRAVMYYEZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349776 SCANS=6749 50.42342 2148.327148 58.06596 32154.203125 70.325142 2134.050293 76.075813 2343.499756 77.301689 1966.802124 78.047234 4528.637207 92.552513 3106.813965 99.9235 2482.39624 104.033333 2842.56958 104.070969 172902.421875 116.343964 2448.202881 122.036598 3498.628906 123.043991 20309.765625 124.051857 10608.194336 132.099243 2329.459961 136.061584 11234.095703 137.057861 3073.432617 151.038849 7100.560059 152.047012 13530.894531 167.014969 3062.186279 167.040756 22290.326172 167.046692 18150.230469 167.070175 3067552.0 167.093063 15049.239258 167.099808 20388.052734 168.07428 4396.65332 259.963715 3120.098633 266.420929 2528.696289 270.108948 3672.196777 270.284271 5232.300781 270.315094 102681.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016349777 PEPMASS=296.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC2(C(=O)O)CCCC2)cc(OC)c1O INCHI=InChI=1S/C15H21NO5/c1-20-11-7-10(8-12(21-2)13(11)17)9-16-15(14(18)19)5-3-4-6-15/h7-8,16-17H,3-6,9H2,1-2H3,(H,18,19) INCHIAUX=OPJIDDUXIMJOGT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349777 SCANS=6750 50.437149 8991.830078 51.024269 9896.375 51.13995 8722.276367 54.611851 9837.569336 54.971649 10221.512695 62.271278 10270.683594 64.031853 12890.244141 67.055038 20736.910156 78.046989 60876.894531 79.055077 13308.300781 84.081337 2278385.25 92.54995 23445.117188 95.049492 19587.775391 95.985252 10350.384766 106.041573 47052.550781 107.049858 16655.675781 109.075684 15757.785156 122.036774 35807.535156 123.044098 305804.21875 124.052094 115575.554688 127.10614 13789.24707 130.086227 6423581.0 130.106155 33733.832031 134.036331 34771.453125 135.043594 22996.738281 137.059448 21944.683594 139.073288 14780.414062 148.05159 16294.581055 151.038452 72026.984375 152.046722 168236.328125 166.035004 25354.259766 167.0065 32977.160156 167.03186 102235.210938 167.04071 274491.28125 167.0466 239607.8125 167.070114 41110992.0 167.092865 203628.171875 167.099792 280953.6875 167.108124 94662.976562 167.116287 63156.769531 167.125732 46959.71875 167.141312 19492.681641 168.114197 21921.164062 246.120804 13596.375 252.242203 32033.259766 253.079559 12586.578125 296.16568 25170.753906 296.232452 20478.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349778 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC2(C(=O)O)CCCC2)cc(OC)c1O INCHI=InChI=1S/C15H21NO5/c1-20-11-7-10(8-12(21-2)13(11)17)9-16-15(14(18)19)5-3-4-6-15/h7-8,16-17H,3-6,9H2,1-2H3,(H,18,19) INCHIAUX=OPJIDDUXIMJOGT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349778 SCANS=6751 51.38905 2592.608398 53.285141 2232.523193 66.56398 2408.512695 67.054916 2857.48584 67.225449 2295.890381 78.047112 6480.691895 84.073807 4346.772461 84.081306 213544.234375 90.038933 2368.088379 92.547829 5042.30957 92.553963 9287.558594 94.629997 2551.848145 95.763618 2614.665527 97.076523 4946.471191 109.07618 9670.027344 112.191833 2680.6604 113.712807 2584.256104 114.091492 34546.917969 115.095009 4583.001953 123.043922 28394.488281 124.051811 8942.974609 126.102676 12357.5 127.105568 5444.587402 128.796738 2823.960449 130.086197 680303.0 131.117798 89735.679688 151.038391 3986.775879 152.046692 12967.188477 167.014618 5530.924805 167.040726 28521.832031 167.070053 4324936.0 167.093033 19068.148438 167.099808 28683.212891 168.073212 4641.475586 170.078323 8011.384277 171.020737 11544.826172 171.080429 7401.109375 182.080475 16067.69043 183.084656 2767.133545 184.964813 2992.567139 212.03772 3023.276611 216.968903 3851.274902 237.130173 5516.372559 252.242508 3787.577148 296.166779 40306.890625 296.233795 10271.972656 296.268524 30760.566406 296.331757 4079.146973 END IONS BEGIN IONS TITLE=CCMSLIB00016349779 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC2(C(=O)O)CCCC2)cc(OC)c1O INCHI=InChI=1S/C15H21NO5/c1-20-11-7-10(8-12(21-2)13(11)17)9-16-15(14(18)19)5-3-4-6-15/h7-8,16-17H,3-6,9H2,1-2H3,(H,18,19) INCHIAUX=OPJIDDUXIMJOGT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349779 SCANS=6752 60.649891 2051.464355 69.971817 2040.230957 70.181763 2032.063477 74.136368 2118.970947 78.046883 2775.356934 80.690903 2147.748047 84.081367 85078.023438 92.550522 10866.982422 109.075897 4683.753906 123.044022 8634.71875 124.051857 2579.287598 126.102364 4038.168945 130.086227 247337.359375 144.477234 2259.428711 151.038376 2888.283203 152.046417 5477.390137 167.015442 3011.70752 167.040451 11957.205078 167.070099 1743132.0 167.09288 8336.907227 167.099731 11269.080078 171.020142 3102.467041 181.345032 2694.53125 221.307175 2779.174316 221.691345 2777.213867 232.093918 3160.875244 278.111969 2737.728027 296.091309 23641.064453 296.121185 3627.822021 296.166931 9004.608398 296.330658 4002.693848 END IONS BEGIN IONS TITLE=CCMSLIB00016349780 PEPMASS=244.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS)cc(OC)c1O INCHI=InChI=1S/C11H17NO3S/c1-14-9-5-8(7-12-3-4-16)6-10(15-2)11(9)13/h5-6,12-13,16H,3-4,7H2,1-2H3 INCHIAUX=PZLJONVOWJSFLT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349780 SCANS=6753 51.157669 153520.53125 52.583721 181392.71875 53.0033 233324.5 60.267311 187620.265625 60.89394 161856.125 61.00882 203998.390625 61.01141 1639708.5 62.05983 210041.234375 78.033478 377515.5625 78.037827 7138144.0 78.046967 679798.8125 79.054688 242109.296875 92.552513 792635.875 95.049316 313897.1875 106.041519 721283.5625 122.036507 566079.75 123.043968 4246785.5 124.051918 1486611.75 134.036102 313825.4375 137.059631 373390.4375 145.517288 211865.015625 151.038635 777366.0 152.046799 2202156.5 166.032532 427621.0625 167.006775 596954.5625 167.031952 1557528.25 167.040573 3676816.25 167.046677 3395517.0 167.070068 581301120.0 167.092957 2723363.5 167.099777 3999887.75 167.10817 1161884.125 167.124969 574547.5 168.073486 424061.25 168.118042 470436.09375 169.075867 1019619.5625 188.107346 238611.875 244.245605 271867.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016349781 PEPMASS=244.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS)cc(OC)c1O INCHI=InChI=1S/C11H17NO3S/c1-14-9-5-8(7-12-3-4-16)6-10(15-2)11(9)13/h5-6,12-13,16H,3-4,7H2,1-2H3 INCHIAUX=PZLJONVOWJSFLT-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349781 SCANS=6754 53.003269 137093.90625 61.01152 1165514.125 63.376591 140451.0 70.158287 126518.796875 78.037811 6177437.0 78.041817 135492.3125 78.046768 731804.3125 79.054947 173429.40625 85.582603 165930.578125 92.026352 160997.03125 92.550529 189331.328125 95.049583 154216.625 102.51178 148309.5 106.04142 644080.3125 107.049316 144229.703125 113.901642 159598.5625 122.03653 298130.65625 123.043983 2720265.0 124.051987 1005836.3125 134.035965 551773.1875 137.06015 282771.71875 151.038589 704035.0 152.046814 1686391.125 167.014999 438094.6875 167.032028 953275.375 167.04068 2957973.25 167.046753 2637463.75 167.070084 441409600.0 167.092804 1995169.625 167.099808 3015244.25 167.108154 1079682.5 167.133621 333279.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016349782 PEPMASS=288.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CS)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H17NO5S/c1-17-9-3-7(4-10(18-2)11(9)14)5-13-8(6-19)12(15)16/h3-4,8,13-14,19H,5-6H2,1-2H3,(H,15,16) INCHIAUX=UFYUQGOFJGTMTI-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349782 SCANS=6755 51.644909 1741.548828 57.615231 1947.705933 59.479111 2588.251709 78.046783 6938.493164 85.744827 2113.97168 92.13044 2308.249512 92.551132 5739.352539 106.041481 4524.01123 110.61174 2166.828125 122.026787 6346.918945 122.035927 2769.040771 123.043999 23470.152344 124.051712 9914.282227 134.036743 2312.462402 135.851089 3154.867676 142.274384 2588.346191 146.563614 2737.304199 148.108719 2400.697021 151.038467 3981.872559 152.047073 12782.496094 167.032104 8295.423828 167.040527 17457.902344 167.070053 2911593.5 167.092911 12684.958984 167.099625 18738.0 167.132507 3691.719727 176.083908 2366.07373 223.717239 2809.147705 288.075134 3507.738525 288.106354 3743.051025 END IONS BEGIN IONS TITLE=CCMSLIB00016349783 PEPMASS=241.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCN)cc(OC)c1O INCHI=InChI=1S/C12H20N2O3/c1-16-10-6-9(8-14-5-3-4-13)7-11(17-2)12(10)15/h6-7,14-15H,3-5,8,13H2,1-2H3 INCHIAUX=WOGDUHRYXQTPTB-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349783 SCANS=6756 55.912949 14765.020508 58.065948 304557.1875 58.559891 11344.581055 59.173248 10856.272461 60.520531 17490.582031 62.42514 11650.212891 62.655022 11720.292969 75.092323 2044322.75 75.281059 12573.192383 79.194618 11790.209961 79.892487 12423.454102 83.330261 11101.598633 84.862907 13245.3125 90.977089 226335.125 92.55304 27582.328125 96.96283 13323.867188 104.992554 233852.640625 122.036926 16873.791016 123.044022 63772.433594 124.052208 18088.0625 135.460999 14598.325195 151.038528 19333.875 152.04657 55500.253906 153.05455 36221.367188 158.963501 21643.867188 167.00798 28725.730469 167.024277 32872.714844 167.04068 169949.03125 167.046783 157532.46875 167.070023 25266022.0 167.093079 116793.460938 167.099777 167576.40625 167.108032 64404.453125 167.124161 34927.089844 172.979675 76036.734375 241.003906 33906.332031 241.15416 286976.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349784 PEPMASS=369.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C17H28N4O5/c1-19-17(20-7-5-6-12(18)16(23)24)21(2)10-11-8-13(25-3)15(22)14(9-11)26-4/h8-9,12,22H,5-7,10,18H2,1-4H3,(H,19,20)(H,23,24)/t12-/m0/s1 INCHIAUX=HLWGJEROSRRUGJ-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349784 SCANS=6757 50.737499 3276.685791 60.309151 3288.992188 61.158718 4045.057373 64.348709 4593.535156 68.026283 4466.87207 71.535843 3491.074707 74.825523 4064.938965 75.020699 5720.797852 75.026978 390774.78125 75.033241 6777.283203 75.404213 3679.29126 78.04718 5305.167969 82.391083 3624.045166 83.077957 8221.457031 92.053337 362067.21875 92.548927 15527.408203 92.555122 10490.869141 92.619537 3708.053223 95.077797 13758.645508 103.54528 4629.683105 122.036537 6101.327637 123.043983 21000.105469 124.051712 5666.672852 124.304253 4562.239746 151.038544 7883.032715 152.047272 8277.370117 166.038254 4763.525879 167.009216 4612.874023 167.014221 5892.62207 167.040649 49363.84375 167.046753 44900.542969 167.070099 7501142.5 167.093048 36744.226562 167.099716 48635.222656 167.116531 10122.234375 167.124191 6416.620605 168.07338 190258.5625 168.110916 4623.290039 168.123337 5957.171387 181.085083 4786.952637 194.241302 4381.00293 211.579773 4477.807129 240.157196 4652.39209 258.088135 6185.92041 258.115631 154507.96875 369.421478 6507.598145 END IONS BEGIN IONS TITLE=CCMSLIB00016349785 PEPMASS=369.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C17H28N4O5/c1-19-17(20-7-5-6-12(18)16(23)24)21(2)10-11-8-13(25-3)15(22)14(9-11)26-4/h8-9,12,22H,5-7,10,18H2,1-4H3,(H,19,20)(H,23,24)/t12-/m0/s1 INCHIAUX=HLWGJEROSRRUGJ-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349785 SCANS=6758 61.470779 2202.155518 70.065849 15628.913086 72.081337 7140.612305 75.887917 2128.933105 83.722488 2211.410889 88.087433 80767.757812 89.798592 3173.859375 92.550507 15999.163086 114.102402 5978.954102 115.086723 4964.620605 115.110474 5704.302734 116.07077 88767.375 122.177437 2845.320557 123.044823 3159.383301 131.117767 9580.617188 133.097168 7388.836426 141.102097 4833.663086 143.284042 2602.73291 152.046127 3480.485107 156.17485 2482.195312 158.09227 50202.964844 158.12851 96802.578125 159.159714 12885.736328 167.070068 815948.8125 167.085236 6336.412598 185.139755 3174.075439 186.124161 14983.768555 202.142059 18504.318359 203.149994 435999.0625 254.284378 3367.404053 279.963501 2541.386475 325.222351 3301.910645 369.212555 505218.75 369.421692 16921.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016349786 PEPMASS=369.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C17H28N4O5/c1-19-17(20-7-5-6-12(18)16(23)24)21(2)10-11-8-13(25-3)15(22)14(9-11)26-4/h8-9,12,22H,5-7,10,18H2,1-4H3,(H,19,20)(H,23,24)/t12-/m0/s1 INCHIAUX=HLWGJEROSRRUGJ-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349786 SCANS=6759 50.075989 2958.347412 50.786758 4327.519531 70.065826 73971.445312 71.060982 18208.603516 72.081482 31614.644531 79.313026 3375.940186 88.087433 446842.8125 88.09227 8056.345215 92.301117 5733.363281 92.548347 5118.729004 92.553741 8414.508789 96.649193 3702.325195 97.075974 5126.065918 98.060417 3758.286133 112.08709 16646.173828 113.071289 3955.381836 114.102867 43114.355469 115.086792 21359.605469 115.110573 33293.371094 116.070763 436529.75 116.077553 6071.668945 123.044113 12805.87793 124.051552 3828.952881 133.097122 30657.103516 140.117554 5561.018555 141.102127 18752.507812 142.133942 22129.802734 147.100067 5575.634766 152.046844 6690.958984 158.092346 278286.6875 158.105927 2933.454102 158.128525 488593.9375 159.160141 73828.476562 167.007217 5929.545898 167.032608 8827.175781 167.040344 24859.800781 167.070053 4137611.5 167.092789 27934.664062 167.099442 26426.441406 167.10817 11873.660156 167.125229 6888.838867 185.13942 22679.917969 186.123535 88919.445312 202.142212 103382.53125 203.149979 2303753.25 203.188812 15674.854492 203.200287 5901.275391 212.12793 4198.935547 243.059967 7664.679688 291.393921 3742.263428 310.084564 3616.356445 324.154907 12889.816406 324.191467 5270.845215 325.221375 18355.896484 343.0495 4068.169434 352.184845 7004.671875 369.116333 15122.008789 369.212585 2532873.0 369.287476 15450.693359 369.308228 16119.02832 END IONS BEGIN IONS TITLE=CCMSLIB00016349787 PEPMASS=369.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1cc(OC)c(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C17H28N4O5/c1-18-17(19-2)20-7-5-6-12(16(23)24)21-10-11-8-13(25-3)15(22)14(9-11)26-4/h8-9,12,21-22H,5-7,10H2,1-4H3,(H,23,24)(H2,18,19,20)/t12-/m0/s1 INCHIAUX=HCBDMMMWNLIPFV-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349787 SCANS=6760 50.737499 3276.685791 60.309151 3288.992188 61.158718 4045.057373 64.348709 4593.535156 68.026283 4466.87207 71.535843 3491.074707 74.825523 4064.938965 75.020699 5720.797852 75.026978 390774.78125 75.033241 6777.283203 75.404213 3679.29126 78.04718 5305.167969 82.391083 3624.045166 83.077957 8221.457031 92.053337 362067.21875 92.548927 15527.408203 92.555122 10490.869141 92.619537 3708.053223 95.077797 13758.645508 103.54528 4629.683105 122.036537 6101.327637 123.043983 21000.105469 124.051712 5666.672852 124.304253 4562.239746 151.038544 7883.032715 152.047272 8277.370117 166.038254 4763.525879 167.009216 4612.874023 167.014221 5892.62207 167.040649 49363.84375 167.046753 44900.542969 167.070099 7501142.5 167.093048 36744.226562 167.099716 48635.222656 167.116531 10122.234375 167.124191 6416.620605 168.07338 190258.5625 168.110916 4623.290039 168.123337 5957.171387 181.085083 4786.952637 194.241302 4381.00293 211.579773 4477.807129 240.157196 4652.39209 258.088135 6185.92041 258.115631 154507.96875 369.421478 6507.598145 END IONS BEGIN IONS TITLE=CCMSLIB00016349788 PEPMASS=369.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1cc(OC)c(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C17H28N4O5/c1-18-17(19-2)20-7-5-6-12(16(23)24)21-10-11-8-13(25-3)15(22)14(9-11)26-4/h8-9,12,21-22H,5-7,10H2,1-4H3,(H,23,24)(H2,18,19,20)/t12-/m0/s1 INCHIAUX=HCBDMMMWNLIPFV-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349788 SCANS=6761 61.470779 2202.155518 70.065849 15628.913086 72.081337 7140.612305 75.887917 2128.933105 83.722488 2211.410889 88.087433 80767.757812 89.798592 3173.859375 92.550507 15999.163086 114.102402 5978.954102 115.086723 4964.620605 115.110474 5704.302734 116.07077 88767.375 122.177437 2845.320557 123.044823 3159.383301 131.117767 9580.617188 133.097168 7388.836426 141.102097 4833.663086 143.284042 2602.73291 152.046127 3480.485107 156.17485 2482.195312 158.09227 50202.964844 158.12851 96802.578125 159.159714 12885.736328 167.070068 815948.8125 167.085236 6336.412598 185.139755 3174.075439 186.124161 14983.768555 202.142059 18504.318359 203.149994 435999.0625 254.284378 3367.404053 279.963501 2541.386475 325.222351 3301.910645 369.212555 505218.75 369.421692 16921.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016349789 PEPMASS=369.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1cc(OC)c(O)c(OC)c1)C(=O)O)NC INCHI=InChI=1S/C17H28N4O5/c1-18-17(19-2)20-7-5-6-12(16(23)24)21-10-11-8-13(25-3)15(22)14(9-11)26-4/h8-9,12,21-22H,5-7,10H2,1-4H3,(H,23,24)(H2,18,19,20)/t12-/m0/s1 INCHIAUX=HCBDMMMWNLIPFV-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349789 SCANS=6762 50.075989 2958.347412 50.786758 4327.519531 70.065826 73971.445312 71.060982 18208.603516 72.081482 31614.644531 79.313026 3375.940186 88.087433 446842.8125 88.09227 8056.345215 92.301117 5733.363281 92.548347 5118.729004 92.553741 8414.508789 96.649193 3702.325195 97.075974 5126.065918 98.060417 3758.286133 112.08709 16646.173828 113.071289 3955.381836 114.102867 43114.355469 115.086792 21359.605469 115.110573 33293.371094 116.070763 436529.75 116.077553 6071.668945 123.044113 12805.87793 124.051552 3828.952881 133.097122 30657.103516 140.117554 5561.018555 141.102127 18752.507812 142.133942 22129.802734 147.100067 5575.634766 152.046844 6690.958984 158.092346 278286.6875 158.105927 2933.454102 158.128525 488593.9375 159.160141 73828.476562 167.007217 5929.545898 167.032608 8827.175781 167.040344 24859.800781 167.070053 4137611.5 167.092789 27934.664062 167.099442 26426.441406 167.10817 11873.660156 167.125229 6888.838867 185.13942 22679.917969 186.123535 88919.445312 202.142212 103382.53125 203.149979 2303753.25 203.188812 15674.854492 203.200287 5901.275391 212.12793 4198.935547 243.059967 7664.679688 291.393921 3742.263428 310.084564 3616.356445 324.154907 12889.816406 324.191467 5270.845215 325.221375 18355.896484 343.0495 4068.169434 352.184845 7004.671875 369.116333 15122.008789 369.212585 2532873.0 369.287476 15450.693359 369.308228 16119.02832 END IONS BEGIN IONS TITLE=CCMSLIB00016349790 PEPMASS=417.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C17H24N2O8S/c1-26-12-5-9(6-13(27-2)15(12)21)7-18-10(16(22)23)3-4-14(20)19-11(8-28)17(24)25/h5-6,10-11,18,21,28H,3-4,7-8H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=FORYPKKZZNIGPW-QWRGUYRKSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349790 SCANS=6763 51.668499 15809.724609 58.996159 25422.583984 62.76643 24274.892578 75.33284 16849.697266 76.022217 179289.625 78.046883 18940.287109 84.041191 15033.277344 84.044922 643791.6875 86.99054 33142.039062 87.232117 18620.417969 92.550774 93146.109375 102.055527 39430.304688 105.000793 202943.59375 117.526352 16794.214844 122.027107 5745051.0 123.044006 86924.476562 124.051788 29686.5 130.04982 2306250.5 142.031982 325948.125 148.06012 60291.484375 152.046631 57690.015625 167.040741 102186.265625 167.070099 17541530.0 167.092804 83719.992188 167.099686 123175.34375 170.026276 30170.931641 172.406845 21368.638672 188.037323 1069911.75 205.064163 166380.921875 216.032791 47611.855469 233.059006 197723.859375 234.042786 1430150.375 250.999954 28694.367188 251.069214 10074325.0 251.111008 55737.21875 251.123779 66640.8125 308.394836 20698.318359 END IONS BEGIN IONS TITLE=CCMSLIB00016349791 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C17H24N2O8S/c1-26-12-5-9(6-13(27-2)15(12)21)7-18-10(16(22)23)3-4-14(20)19-11(8-28)17(24)25/h5-6,10-11,18,21,28H,3-4,7-8H2,1-2H3,(H,19,20)(H,22,23)(H,24,25)/t10-,11-/m0/s1 INCHIAUX=FORYPKKZZNIGPW-QWRGUYRKSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349791 SCANS=6764 57.39233 10069.882812 58.527599 9576.15918 61.019161 10822.033203 63.17342 12022.189453 65.793617 10681.673828 92.550423 63452.554688 101.485298 10184.448242 110.021202 19469.050781 119.391922 13082.775391 126.982224 16424.605469 144.008911 1091432.75 151.047821 16819.117188 152.031708 2563494.25 152.04129 50577.113281 155.081284 15612.135742 155.978821 12147.475586 167.040863 26755.212891 167.070129 4260536.0 168.008438 29030.724609 170.042175 91543.984375 177.063507 33810.757812 189.052032 2560915.0 193.058517 16221.620117 207.062607 33069.792969 210.019287 21482.484375 221.053284 126328.671875 221.190643 13129.357422 228.030319 35122.480469 237.03038 60484.59375 238.015442 14040.637695 240.268112 29787.527344 255.013428 25682.853516 255.040665 1018537.375 255.068436 26757.775391 256.024689 175107.953125 272.989594 40174.316406 273.003845 32217.716797 273.051117 6329286.0 273.112 41988.179688 310.071808 28137.847656 318.09433 929934.0 336.104279 17200.160156 421.102997 80922.695312 439.114197 400136.0625 439.49823 16226.665039 END IONS BEGIN IONS TITLE=CCMSLIB00016349792 PEPMASS=346.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O INCHI=InChI=1S/C15H23NO8/c1-23-11-3-8(4-12(24-2)15(11)22)5-16-9(6-17)13(20)14(21)10(19)7-18/h3-4,6,9-10,13-14,16,18-22H,5,7H2,1-2H3/t9-,10+,13+,14+/m0/s1 INCHIAUX=AMCICAMXFNHEPN-GZZJDILISA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349792 SCANS=6765 50.917759 2789.5271 55.405941 2364.523193 60.045109 14114.176758 71.982727 26547.474609 72.045067 32257.449219 76.610863 2239.268311 84.044907 29316.654297 85.01899 36299.023438 85.029022 9837.364258 86.015312 20405.304688 87.330498 2498.672607 90.977081 71807.820312 96.04541 3330.665527 98.060654 6405.370117 102.05545 4479.580566 106.041191 3511.086426 114.055344 3869.45166 123.043877 14889.103516 124.051659 4386.529785 126.054993 16435.195312 127.038902 11439.857422 134.036804 2675.655762 144.065353 71711.757812 145.049255 5880.974121 145.65358 3089.630127 151.038635 3646.905273 152.046356 8128.762207 158.963806 24601.392578 162.075806 815105.6875 167.040268 18272.900391 167.070023 2965506.0 167.092773 14843.955078 167.099609 20179.271484 174.049881 182654.484375 180.006714 4751.572754 180.086258 364634.375 189.050156 4249.106934 207.956116 36114.535156 208.096527 8010.335938 220.993347 6919.511719 230.195663 3046.800781 273.244904 2718.089355 283.32901 2906.79541 313.034332 6095.609863 328.057495 15030.631836 341.050934 2812.709229 346.067505 4893.297852 END IONS BEGIN IONS TITLE=CCMSLIB00016349793 PEPMASS=368.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc(OC)c1O INCHI=InChI=1S/C15H23NO8/c1-23-11-3-8(4-12(24-2)15(11)22)5-16-9(6-17)13(20)14(21)10(19)7-18/h3-4,6,9-10,13-14,16,18-22H,5,7H2,1-2H3/t9-,10+,13+,14+/m0/s1 INCHIAUX=AMCICAMXFNHEPN-GZZJDILISA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349793 SCANS=6766 60.40221 1950.809082 62.558609 2257.530762 72.068947 2152.531494 72.713516 2972.671387 75.616966 2475.4646 80.560417 2156.343018 81.019234 3927.91626 84.783241 2256.9104 92.553864 10207.314453 96.065529 2087.515625 110.020599 2386.049072 113.020523 2540.356445 121.186256 2488.149658 143.014465 3521.296631 143.031326 188609.03125 174.049896 1257268.25 175.053375 42312.210938 189.052368 12439.49707 190.059784 48876.667969 191.067871 14012.362305 191.257339 2740.898682 191.742401 2842.983887 192.06076 4092.500732 194.993439 2692.527588 206.078461 2795.721924 213.94339 2931.789551 219.062637 3942.888672 242.037582 11229.87207 243.061462 3061.324219 248.088852 419593.59375 266.098938 9572.694336 278.099548 42626.707031 289.11499 6220.441406 291.029541 3756.41748 305.061462 13528.104492 368.130798 120477.507812 374.465637 2921.238037 END IONS BEGIN IONS TITLE=CCMSLIB00016349794 PEPMASS=474.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C19H27N3O9S/c1-30-13-5-10(6-14(31-2)17(13)26)7-20-11(19(28)29)3-4-15(23)22-12(9-32)18(27)21-8-16(24)25/h5-6,11-12,20,26,32H,3-4,7-9H2,1-2H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29) INCHIAUX=LFKRIEHDAWKAMX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349794 SCANS=6767 50.478909 3559.092529 53.577301 3470.321777 54.104931 3959.0625 58.995949 11584.460938 61.456551 3751.422119 71.982826 5555.486816 76.022217 398070.96875 76.02578 5692.843262 76.039909 6837.398926 77.0214 4027.689453 79.772713 3893.787842 84.040359 6521.984375 84.044907 37551.535156 86.015373 22962.779297 86.990517 6866.745605 90.977013 15855.951172 92.551811 29817.882812 116.016724 92738.289062 123.044441 12644.167969 124.052208 4863.311035 130.040131 8927.72168 130.049774 167889.34375 142.03215 51567.851562 144.011261 169766.984375 145.060135 4491.981445 146.026596 16365.408203 151.054031 4157.003418 152.046402 7184.142578 158.963226 6688.070312 161.037552 9918.745117 162.021744 1044329.75 162.049469 5820.446777 167.040649 19068.548828 167.070129 3133302.0 167.093109 19015.830078 167.099442 19684.193359 170.026688 51177.449219 177.863358 3927.682373 179.048264 1895980.5 187.05365 27836.798828 188.03894 5299.836914 199.05304 8556.807617 205.063553 15928.930664 207.956558 8340.357422 215.048325 72487.445312 216.031876 15359.657227 221.988968 19715.365234 227.048309 15689.139648 233.058777 555793.5625 245.058395 97361.132812 272.068817 9338.706055 273.052643 10468.802734 290.080109 44157.335938 291.063782 85371.671875 308.090485 1452702.0 308.163635 9869.288086 430.931702 4603.803223 433.258118 4375.480957 END IONS BEGIN IONS TITLE=CCMSLIB00016349795 PEPMASS=496.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C19H27N3O9S/c1-30-13-5-10(6-14(31-2)17(13)26)7-20-11(19(28)29)3-4-15(23)22-12(9-32)18(27)21-8-16(24)25/h5-6,11-12,20,26,32H,3-4,7-9H2,1-2H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29) INCHIAUX=LFKRIEHDAWKAMX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349795 SCANS=6768 50.53558 2755.099609 53.881119 2703.166748 54.365528 2626.224365 55.126019 17669.412109 55.97921 2697.273438 60.49297 2839.719727 82.516579 5657.384277 90.977173 5600.599121 92.54895 14101.094727 92.555389 6853.293457 96.923843 2929.037354 98.021538 6103.956055 123.044144 4549.074707 144.008728 7325.481934 151.047943 15887.885742 152.031631 66024.859375 152.043564 6738.790527 167.041763 20053.171875 167.070145 849941.25 174.050186 5563.302246 176.014984 7528.0 184.003448 21319.46875 189.052063 121841.585938 189.065628 3315.434326 191.042709 16006.021484 201.030167 381952.125 203.042099 9139.485352 205.058243 12461.758789 209.05307 8811.224609 217.058258 10286.935547 220.004623 6857.864258 221.052856 4714.121582 226.949066 4117.822266 228.954941 4261.342285 234.085526 3992.215576 237.029999 58072.726562 239.063614 12510.364258 249.04866 4306.53125 251.063889 15146.0625 255.040344 54761.863281 256.024323 40577.628906 267.041107 14205.641602 273.051208 40400.78125 278.074585 39454.96875 279.058197 26400.185547 285.051086 166278.03125 285.08252 8502.59375 286.082825 11088.324219 295.037354 3625.556152 296.084534 16370.595703 312.06192 213321.65625 313.007996 4613.495605 313.045776 198948.9375 313.083099 4887.95752 318.094116 48175.574219 329.991028 18761.470703 330.007141 13991.132812 330.072449 2548072.5 330.137726 12910.750977 330.154297 17605.908203 330.200623 4245.357422 478.125824 8263.0625 496.135345 348914.3125 496.469818 4221.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016349796 PEPMASS=302.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCS)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5S/c1-18-10-5-8(6-11(19-2)12(10)15)7-14-9(3-4-20)13(16)17/h5-6,9,14-15,20H,3-4,7H2,1-2H3,(H,16,17)/t9-/m0/s1 INCHIAUX=SRTKRTOYALEGQD-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349796 SCANS=6769 56.69788 1763.136108 57.5672 1847.558594 59.414379 1994.629639 75.026947 2700.032471 78.462463 2108.70752 90.03746 9264.334961 92.549057 9126.6875 92.555267 4823.682129 103.112358 2024.742188 108.207901 1988.967773 110.280472 2071.023438 111.487312 2125.225098 113.351448 2271.185059 118.032021 3455.877686 120.653343 2040.817993 121.709068 1994.86499 123.043999 4777.23291 136.042343 26418.083984 142.326523 2190.49585 152.047897 4113.197754 166.718094 2074.47876 167.040924 5652.020508 167.070053 1024906.5 181.085159 10362.994141 242.283539 3643.640625 302.066284 2584.979492 302.250702 4469.696289 302.287506 6718.130371 END IONS BEGIN IONS TITLE=CCMSLIB00016349797 PEPMASS=302.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCS)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5S/c1-18-10-5-8(6-11(19-2)12(10)15)7-14-9(3-4-20)13(16)17/h5-6,9,14-15,20H,3-4,7H2,1-2H3,(H,16,17)/t9-/m0/s1 INCHIAUX=SRTKRTOYALEGQD-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349797 SCANS=6770 50.01627 2233.769287 53.003208 4197.488281 55.797981 2474.482422 56.050289 8769.578125 56.18491 2834.263916 63.3843 2719.724854 64.031738 3055.287354 66.047157 3079.190918 78.046997 22307.332031 79.054893 4978.680176 90.037727 160562.671875 90.043488 5458.597656 92.550827 12852.823242 93.572838 3607.755127 95.049721 4768.909668 106.041298 16115.089844 107.049637 4954.054688 118.032257 67211.882812 122.03669 12059.249023 123.043999 91246.757812 124.051964 40823.574219 134.036255 9253.353516 136.042618 331135.28125 137.059479 8480.601562 151.038483 19938.263672 152.046707 60090.308594 166.027298 6343.008789 167.015121 11840.202148 167.023514 18066.044922 167.031998 30277.28125 167.040695 87452.710938 167.046722 86039.453125 167.070145 13454149.0 167.093018 60984.894531 167.099762 94371.335938 167.108276 33929.554688 167.133194 6321.762207 168.108963 5041.452637 168.12265 6951.969238 181.085556 21819.054688 240.157104 4517.597168 END IONS BEGIN IONS TITLE=CCMSLIB00016349798 PEPMASS=324.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCS)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C13H19NO5S/c1-18-10-5-8(6-11(19-2)12(10)15)7-14-9(3-4-20)13(16)17/h5-6,9,14-15,20H,3-4,7H2,1-2H3,(H,16,17)/t9-/m0/s1 INCHIAUX=SRTKRTOYALEGQD-VIFPVBQESA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349798 SCANS=6771 52.87109 2313.976807 60.16864 2084.376709 84.881577 2773.569092 92.550133 19031.720703 99.369202 2369.525391 109.076187 6647.357422 123.044594 6470.561035 124.051758 2761.001709 148.707199 3268.706055 152.046753 4880.429199 158.024628 59713.160156 167.041168 11668.963867 167.070145 1885550.125 167.099976 12721.177734 175.420364 2967.726807 189.006958 3794.862793 189.016968 10514.783203 189.052032 1427291.75 207.062469 16639.033203 230.078506 10952.301758 262.086456 3952.127686 306.077393 22162.460938 324.046906 5329.145996 324.087006 272064.8125 324.126556 6844.178223 324.233368 6196.195312 324.296417 5338.225586 324.329407 7500.556152 END IONS BEGIN IONS TITLE=CCMSLIB00016349799 PEPMASS=199.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNN)cc(OC)c1O INCHI=InChI=1S/C9H14N2O3/c1-13-7-3-6(5-11-10)4-8(14-2)9(7)12/h3-4,11-12H,5,10H2,1-2H3 INCHIAUX=NRRPLFULOPVXKA-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349799 SCANS=6772 53.517632 1462.45813 60.99807 1851.43811 67.625298 1815.489868 78.046837 2041.836182 79.450974 1921.569702 88.534813 1887.827026 92.552513 11535.050781 123.04425 11871.061523 124.051788 4802.79834 139.075073 1800.485352 151.038483 1989.858643 152.04657 8708.40332 155.06958 2617.202637 158.153732 13564.439453 167.040634 9260.489258 167.070084 1586786.875 167.092896 8080.82959 167.099686 9841.303711 168.073639 3959.846191 182.081177 4625.693848 198.56369 2000.483643 199.085434 2014.746582 199.162231 12570.494141 199.179733 3484.593262 END IONS BEGIN IONS TITLE=CCMSLIB00016349800 PEPMASS=199.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNN)cc(OC)c1O INCHI=InChI=1S/C9H14N2O3/c1-13-7-3-6(5-11-10)4-8(14-2)9(7)12/h3-4,11-12H,5,10H2,1-2H3 INCHIAUX=NRRPLFULOPVXKA-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349800 SCANS=6773 54.122292 1400.365112 54.21265 1572.056885 70.088249 1975.614868 70.64782 1701.873779 75.026627 3152.187012 78.046837 4888.543457 106.041557 3687.867676 107.049637 2178.105469 122.036453 2973.419922 123.043892 23205.076172 124.052116 10647.233398 127.897858 2332.541992 151.039154 2864.277344 152.04689 13642.717773 155.069565 3431.551025 158.15358 19572.394531 167.040466 12901.862305 167.070038 2094410.125 167.092911 9219.664062 167.099686 13792.995117 168.073807 8208.954102 169.08078 4688.509766 199.087509 3445.399414 199.145645 3387.385498 199.162811 16138.444336 END IONS BEGIN IONS TITLE=CCMSLIB00016349801 PEPMASS=292.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)cc(OC)c1O INCHI=InChI=1S/C15H21N3O3/c1-18(5-4-12-8-16-10-17-12)9-11-6-13(20-2)15(19)14(7-11)21-3/h6-8,10,19H,4-5,9H2,1-3H3,(H,16,17) INCHIAUX=FTLZSIJCGQHDIQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349801 SCANS=6774 52.038132 40019.882812 77.03936 41484.59375 78.047119 101938.46875 81.045197 43114.667969 82.053223 55548.296875 90.560577 43298.140625 92.553261 92184.570312 96.068604 59117.429688 97.076469 248063.0625 106.041519 84014.84375 108.456871 46238.964844 109.076263 7033540.5 110.923653 38895.992188 122.036392 55088.382812 123.044037 340429.65625 123.927879 44274.570312 124.052567 98891.28125 124.087143 42957.277344 126.072731 69045.351562 126.083237 271007.3125 126.1026 45962652.0 126.117447 242772.34375 126.121902 308091.28125 126.143959 69962.929688 126.609901 44803.777344 131.930328 46900.796875 134.036789 43150.207031 151.038895 79306.789062 152.045898 239875.765625 166.034088 47226.203125 167.031982 157576.296875 167.040619 542223.125 167.046722 469949.1875 167.070084 79238952.0 167.092926 343706.625 167.099731 538872.3125 167.108124 224813.53125 167.132965 81340.15625 168.114822 56985.929688 171.883957 45339.996094 184.389481 45054.421875 214.969635 116506.515625 240.9991 40753.933594 260.112427 50515.304688 274.154663 445702.28125 292.164917 2700973.0 292.192719 38890.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016349802 PEPMASS=292.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)cc(OC)c1O INCHI=InChI=1S/C15H21N3O3/c1-18(5-4-12-8-16-10-17-12)9-11-6-13(20-2)15(19)14(7-11)21-3/h6-8,10,19H,4-5,9H2,1-3H3,(H,16,17) INCHIAUX=FTLZSIJCGQHDIQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349802 SCANS=6775 50.002171 55819.148438 77.450371 66511.171875 78.047157 66801.039062 79.061409 70297.625 92.55127 399029.875 97.076279 335690.15625 104.069748 62790.777344 108.804382 76783.390625 109.076187 8388626.0 122.036743 83655.679688 123.044113 297088.25 124.052223 141286.90625 124.086906 105578.6875 126.083427 388598.875 126.102539 59074020.0 126.13855 87390.367188 126.792252 72604.890625 133.544785 68748.382812 134.036774 68180.632812 137.060226 137766.390625 149.528763 67905.445312 151.038712 150222.34375 152.046646 226898.71875 166.027908 85149.34375 167.006271 121470.726562 167.031876 237608.765625 167.040848 702747.875 167.069992 96112688.0 167.099899 650276.5 167.115967 121611.78125 167.125092 112004.859375 173.708313 63779.050781 253.685471 72965.835938 274.153992 601414.125 292.164703 3969521.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349803 PEPMASS=292.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)cc(OC)c1O INCHI=InChI=1S/C15H21N3O3/c1-18(5-4-12-8-16-10-17-12)9-11-6-13(20-2)15(19)14(7-11)21-3/h6-8,10,19H,4-5,9H2,1-3H3,(H,16,17) INCHIAUX=FTLZSIJCGQHDIQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349803 SCANS=6776 50.921509 347665.34375 53.16835 344458.875 57.36565 384934.90625 60.862919 411620.0 68.990593 364305.1875 77.033546 369626.5 78.047127 892215.75 92.551376 525830.6875 96.069382 426784.0 97.076309 2211867.75 101.256088 461903.875 106.041733 508844.6875 109.076286 57220836.0 122.036583 750232.375 122.045464 433914.28125 123.043877 2616171.75 124.052521 838006.625 124.086693 506778.125 126.07814 650198.3125 126.083366 2583426.0 126.102631 353611456.0 126.117683 1278186.625 126.12204 2256194.75 126.787521 416203.1875 147.930557 429158.9375 152.046768 1366410.375 167.015366 780526.4375 167.02449 874796.4375 167.032639 1231456.625 167.040848 4532203.0 167.046997 4545193.5 167.070129 603315648.0 167.093414 1401289.0 167.099899 3875609.25 167.108292 1268225.625 274.153595 3627342.75 275.137512 791495.125 292.164886 24738938.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349804 PEPMASS=314.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCc2c[nH]cn2)cc(OC)c1O INCHI=InChI=1S/C15H21N3O3/c1-18(5-4-12-8-16-10-17-12)9-11-6-13(20-2)15(19)14(7-11)21-3/h6-8,10,19H,4-5,9H2,1-3H3,(H,16,17) INCHIAUX=FTLZSIJCGQHDIQ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349804 SCANS=6777 72.081383 2149.097656 90.406113 2103.44458 92.548553 7996.668457 92.555092 5839.073242 114.091652 6930.572266 126.102463 3021.58252 129.339157 2641.30957 131.117783 17016.498047 136.075684 2808.374268 145.03183 3340.98999 148.08429 923732.75 148.108795 5676.540527 153.054031 3197.035156 167.07019 23711.898438 181.086075 2681.991943 184.205322 3126.289551 185.209198 4205.356934 189.051971 649257.6875 207.062531 7815.676758 230.078781 7712.243652 314.146759 53172.9375 314.248505 12980.807617 314.283447 2286.280762 314.323914 9276.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016349805 PEPMASS=336.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2cncn2C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H21N3O5/c1-19-9-17-8-11(19)6-12(16(21)22)18-7-10-4-13(23-2)15(20)14(5-10)24-3/h4-5,8-9,12,18,20H,6-7H2,1-3H3,(H,21,22)/t12-/m0/s1 INCHIAUX=TUMFELZXTYBQOM-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349805 SCANS=6778 56.500629 162378.765625 65.504837 188040.234375 83.060883 986593.3125 84.037491 344240.5625 88.782303 219845.78125 92.428749 196242.328125 92.548492 506636.625 92.554413 477648.5625 95.060799 1276854.625 96.068611 29329470.0 97.070107 542010.6875 97.076393 10801840.0 98.151901 196809.125 109.076263 29109876.0 110.063637 361386.6875 110.071518 14608799.0 110.079376 452412.8125 122.789993 226626.765625 124.068398 364658.9375 124.086967 71253768.0 125.071213 1722334.5 125.094757 54723900.0 126.102654 4889003.0 141.065109 1105546.25 151.075119 333306.21875 152.082062 521533.375 153.05481 507248.75 153.065643 11020795.0 167.070038 17871726.0 170.080429 350369.125 170.092148 26454002.0 182.080994 274524.25 185.149078 221135.890625 196.096405 931369.125 275.138977 798623.6875 292.164886 13623830.0 318.144226 1173270.375 336.071075 620363.375 336.154633 81346688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349806 PEPMASS=358.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2cncn2C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C16H21N3O5/c1-19-9-17-8-11(19)6-12(16(21)22)18-7-10-4-13(23-2)15(20)14(5-10)24-3/h4-5,8-9,12,18,20H,6-7H2,1-3H3,(H,21,22)/t12-/m0/s1 INCHIAUX=TUMFELZXTYBQOM-LBPRGKRZSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349806 SCANS=6779 78.246277 57223.933594 80.196091 61125.589844 90.977058 429674.03125 92.548447 133988.984375 92.554451 148681.21875 96.005722 124411.5625 97.076286 153328.375 105.04261 93445.617188 106.808441 67105.203125 119.058029 812369.125 123.044006 88915.9375 131.057602 425391.0 136.602936 60022.75 144.194641 68034.21875 158.964279 453922.09375 167.070038 17660894.0 174.06395 256602.09375 175.047501 2327523.75 189.016891 186715.75 189.051956 27755796.0 189.079117 122076.96875 189.087601 203854.3125 190.060104 468700.84375 192.037659 237197.53125 192.046173 172907.546875 192.07402 36560272.0 192.10994 242914.03125 206.078293 158636.265625 207.062515 415019.25 218.078323 254011.84375 226.95018 85382.265625 230.079056 84126.578125 236.088974 339670.53125 236.346329 69941.617188 240.8293 62693.472656 262.068237 1937632.375 280.078735 161899.546875 284.112366 79472.960938 285.12085 300752.09375 358.136566 12407906.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349807 PEPMASS=258.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCSC)cc(OC)c1O INCHI=InChI=1S/C12H19NO3S/c1-15-10-6-9(8-13-4-5-17-3)7-11(16-2)12(10)14/h6-7,13-14H,4-5,8H2,1-3H3 INCHIAUX=FGCKPLYBRVUEBS-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349807 SCANS=6780 51.249378 143743.9375 73.970627 168817.28125 75.026962 27533524.0 78.047279 383429.03125 79.298897 173722.90625 83.762611 160556.8125 92.048492 158835.65625 92.053299 10793684.0 92.548767 529234.25 106.041496 403623.15625 107.050148 187299.578125 119.411263 188757.765625 122.037003 196272.890625 123.043968 2112671.75 124.052116 960359.3125 134.036697 272467.5 137.060196 329332.8125 151.038879 556040.6875 152.046692 1121612.125 167.014771 389801.40625 167.031738 974224.25 167.04097 2588433.25 167.04686 2512296.5 167.070068 365078432.0 167.093018 1481907.0 167.100021 2376822.5 167.116547 439236.125 181.085953 1651154.75 237.931168 191180.859375 258.278503 598659.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349808 PEPMASS=258.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCSC)cc(OC)c1O INCHI=InChI=1S/C12H19NO3S/c1-15-10-6-9(8-13-4-5-17-3)7-11(16-2)12(10)14/h6-7,13-14H,4-5,8H2,1-3H3 INCHIAUX=FGCKPLYBRVUEBS-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349808 SCANS=6781 54.716679 50917.585938 63.341621 48998.101562 70.866203 57338.253906 75.026962 8368672.0 78.047348 155036.15625 92.048561 54589.347656 92.053307 3617113.0 92.550331 75097.210938 106.041634 138177.40625 122.036812 123084.4375 123.044037 693538.1875 123.052193 73184.046875 124.051682 271774.5 134.036179 118693.507812 137.059921 74185.421875 151.038513 171555.484375 152.046875 448721.625 153.807602 73177.96875 161.223114 57193.832031 167.00882 115517.609375 167.014572 108389.953125 167.031937 288908.53125 167.040985 901404.875 167.047012 950629.1875 167.070053 125630840.0 167.100021 817110.375 167.124298 115199.15625 197.329361 77331.914062 258.28064 75996.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016349809 PEPMASS=297.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O4/c1-11(18)17-7-5-4-6-16-10-12-8-13(20-2)15(19)14(9-12)21-3/h8-9,16,19H,4-7,10H2,1-3H3,(H,17,18) INCHIAUX=SVFJCXLBJKDRAX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349809 SCANS=6782 52.053749 133392.765625 55.055531 159619.21875 58.374298 122015.210938 64.824959 126086.953125 64.997276 142920.59375 71.341797 135902.96875 72.044884 832470.875 72.081444 3286524.75 78.885384 121439.171875 79.378967 131294.984375 92.552017 1100130.625 114.074989 407000.46875 114.091499 52304052.0 114.113052 194725.921875 118.26989 158775.03125 122.036423 209102.1875 123.043747 948444.0625 124.05191 249949.59375 131.097137 1152298.375 131.101929 683100.75 131.117798 150618064.0 131.138 974519.8125 131.144669 495042.75 134.036301 201827.1875 137.059433 217534.375 146.703583 199036.25 151.038513 186790.265625 152.047028 497083.84375 162.582779 156461.9375 166.034439 188440.421875 167.040421 1642807.625 167.04657 1290563.625 167.070053 225216864.0 167.093002 1083261.5 167.09967 1408511.0 167.108215 657421.6875 168.07373 711043.25 168.114441 191562.8125 182.374496 162119.71875 275.229187 161551.4375 282.969055 182200.53125 291.287476 181236.4375 297.180573 1727171.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349810 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O4/c1-11(18)17-7-5-4-6-16-10-12-8-13(20-2)15(19)14(9-12)21-3/h8-9,16,19H,4-7,10H2,1-3H3,(H,17,18) INCHIAUX=SVFJCXLBJKDRAX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349810 SCANS=6783 52.448181 1759.16272 55.577 2011.934814 68.147758 1996.986328 70.552696 2099.665771 72.044823 3016.797363 72.08149 16037.536133 84.081451 12006.927734 85.084633 5688.10498 92.553497 2691.9646 114.091537 184420.3125 114.099991 3087.663574 114.12793 10646.239258 123.044327 5395.908203 124.052307 2652.848633 130.086349 27838.65625 131.091125 13190.400391 131.117828 576712.875 131.154175 33663.867188 167.041031 6762.456543 167.070099 1084080.875 168.073425 173655.75 173.036819 2651.714844 187.180099 3273.916748 279.90683 2524.895996 297.178711 5643.143066 297.215729 9971.759766 309.74231 2648.674316 END IONS BEGIN IONS TITLE=CCMSLIB00016349811 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O4/c1-11(18)17-7-5-4-6-16-10-12-8-13(20-2)15(19)14(9-12)21-3/h8-9,16,19H,4-7,10H2,1-3H3,(H,17,18) INCHIAUX=SVFJCXLBJKDRAX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:4611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349811 SCANS=6784 55.891762 1604.843628 57.924091 1892.062866 61.526131 1767.588257 72.08136 6566.851562 72.522629 1772.568726 92.550629 13023.367188 94.177437 1922.630981 95.085991 3054.822266 109.10128 5103.338379 114.091507 73283.390625 114.097717 1320.762207 121.101051 2821.332764 131.117813 120054.804688 131.127945 3664.563965 152.047058 2520.949707 160.876282 2103.472168 167.070068 286858.21875 168.989304 2345.500977 180.426239 2060.122314 180.780075 2607.829834 187.180283 8323.052734 261.222443 2587.327881 279.230225 9737.475586 297.205261 2862.564209 297.237732 5343.510742 297.334381 2654.505859 299.060913 7219.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016349812 PEPMASS=319.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O4/c1-11(18)17-7-5-4-6-16-10-12-8-13(20-2)15(19)14(9-12)21-3/h8-9,16,19H,4-7,10H2,1-3H3,(H,17,18) INCHIAUX=SVFJCXLBJKDRAX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349812 SCANS=6785 54.149731 2059.97583 71.676758 2082.273193 92.553658 10124.791992 95.876457 2251.249756 106.23362 2122.114014 133.814651 2100.526123 140.169113 2111.947266 153.099503 8507.064453 162.060715 3578.172363 167.070267 4442.772461 189.05188 43399.695312 287.090485 5324.629883 298.134277 3071.520264 319.162292 674942.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349813 PEPMASS=319.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O4/c1-11(18)17-7-5-4-6-16-10-12-8-13(20-2)15(19)14(9-12)21-3/h8-9,16,19H,4-7,10H2,1-3H3,(H,17,18) INCHIAUX=SVFJCXLBJKDRAX-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349813 SCANS=6786 56.478199 1806.085327 57.405109 1825.41626 76.457787 2066.336914 79.789719 6074.448242 86.571327 2352.900146 107.993858 14613.068359 109.076469 3237.501221 110.083817 7417.856445 113.578499 2523.503174 126.102524 34210.765625 131.117172 2219.238281 132.196869 2198.743408 136.041138 2295.427246 139.038116 4130.670898 153.0513 15880.436523 153.099625 15543.749023 167.069962 93048.945312 168.075287 4358.455566 181.086029 3138.165039 182.088745 3579.911377 189.051971 68571.742188 244.168686 6061.020508 276.194366 15731.837891 287.090576 5795.597656 292.164734 33750.269531 301.107483 4055.952881 301.170319 9431.99707 304.139954 4423.26709 319.082581 9174.111328 319.09845 1860.412842 319.16214 1156169.0 319.222229 6061.879395 319.240845 8561.711914 END IONS BEGIN IONS TITLE=CCMSLIB00016349814 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCO)cc(OC)c1O INCHI=InChI=1S/C12H19NO4/c1-16-10-6-9(8-13-4-3-5-14)7-11(17-2)12(10)15/h6-7,13-15H,3-5,8H2,1-2H3 INCHIAUX=FKMWUSGOKVIEON-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349814 SCANS=6787 54.395161 33742.046875 58.065971 329256.9375 59.037922 38047.808594 59.67202 36532.585938 73.602814 38009.691406 76.076363 7194543.5 78.047234 65819.929688 88.022118 94773.070312 90.247551 40778.023438 92.549461 153805.21875 106.041443 55338.328125 122.03672 77494.054688 123.044037 378225.75 124.052261 96971.28125 135.324448 48822.707031 137.059296 50316.949219 151.038498 62933.9375 152.046829 186626.84375 167.032761 140049.046875 167.040726 521560.90625 167.046844 460971.25 167.070099 70420072.0 167.093048 292999.9375 167.099854 445699.375 167.116638 85219.15625 167.132462 80996.992188 182.080521 407197.90625 199.041901 126275.070312 242.083969 502408.03125 242.137558 132082.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349815 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCO)cc(OC)c1O INCHI=InChI=1S/C12H19NO4/c1-16-10-6-9(8-13-4-3-5-14)7-11(17-2)12(10)15/h6-7,13-15H,3-5,8H2,1-2H3 INCHIAUX=FKMWUSGOKVIEON-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349815 SCANS=6788 50.923321 137304.578125 53.779961 133102.09375 58.06591 1697019.875 76.07634 31403102.0 78.046944 309774.625 92.549812 1015911.875 92.556099 295957.1875 94.670013 135719.203125 102.419746 166955.1875 106.041763 254647.53125 123.043953 1383238.75 124.052162 406863.875 126.889572 220701.6875 134.035904 240686.34375 151.038788 388308.1875 152.046783 643281.8125 167.032806 624016.8125 167.04068 2165322.0 167.070053 298684704.0 167.092972 938737.0625 167.099777 1896011.375 167.108276 717544.5625 167.12532 277056.09375 167.131332 156049.90625 242.138031 672350.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349816 PEPMASS=255.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCN)cc(OC)c1O INCHI=InChI=1S/C13H22N2O3/c1-17-11-7-10(8-12(18-2)13(11)16)9-15-6-4-3-5-14/h7-8,15-16H,3-6,9,14H2,1-2H3 INCHIAUX=KCTAITANQQVWLZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349816 SCANS=6789 55.286388 24539.474609 55.433041 19900.199219 65.085617 20454.896484 66.165253 24734.642578 72.081459 2796720.25 74.975357 26648.490234 78.047256 39934.585938 89.107803 4080299.5 92.549553 33917.5625 122.037521 26495.994141 123.043663 150477.75 124.05172 40781.925781 151.0383 45610.335938 152.046982 72851.46875 167.014755 60902.597656 167.040558 334110.1875 167.046677 270141.375 167.070053 45208452.0 167.093002 207980.703125 167.099762 280020.90625 167.108139 123846.992188 174.722961 29873.371094 214.055588 197115.125 238.143448 34817.714844 255.169617 1177335.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349817 PEPMASS=255.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCN)cc(OC)c1O INCHI=InChI=1S/C13H22N2O3/c1-17-11-7-10(8-12(18-2)13(11)16)9-15-6-4-3-5-14/h7-8,15-16H,3-6,9,14H2,1-2H3 INCHIAUX=KCTAITANQQVWLZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349817 SCANS=6790 53.982471 2364.658936 55.054901 2841.095947 59.062641 2265.74292 61.25832 2260.813477 70.06572 2901.271484 72.081543 15947.889648 74.09716 36832.984375 81.645523 2704.947021 89.107841 159218.5 89.115913 2913.503174 92.551018 16541.492188 94.041687 9600.175781 94.065567 6369.38916 95.049507 14665.938477 95.226051 2673.882812 96.792969 2292.317627 101.107697 563675.9375 105.03334 2508.893311 107.036957 2503.150391 109.028671 3175.025391 110.060173 20990.447266 112.092911 2789.342285 120.044434 4505.509277 121.052238 15017.483398 122.060181 45383.003906 123.043877 18450.765625 132.044235 5347.601074 136.075348 5912.163086 138.031067 8423.654297 138.054413 22767.050781 139.038498 3439.832031 139.062622 38158.289062 140.046524 29519.486328 149.047119 22988.537109 150.054825 84738.242188 152.034088 12357.316406 152.046021 5411.69873 154.049728 14163.40918 154.06218 66815.835938 155.069885 34283.023438 165.229889 2432.411621 166.049805 28350.546875 167.03363 3714.283203 167.040192 7456.095215 167.057297 189475.765625 167.070038 1419764.375 167.081039 22511.603516 167.09288 7682.730469 167.099426 9362.039062 168.074265 14197.558594 173.080383 2861.381836 182.080994 2599835.5 182.114151 18769.539062 214.251328 3779.825195 255.169785 94181.46875 255.196396 4442.258789 255.242737 3484.233643 END IONS BEGIN IONS TITLE=CCMSLIB00016349818 PEPMASS=277.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCN)cc(OC)c1O INCHI=InChI=1S/C13H22N2O3/c1-17-11-7-10(8-12(18-2)13(11)16)9-15-6-4-3-5-14/h7-8,15-16H,3-6,9,14H2,1-2H3 INCHIAUX=KCTAITANQQVWLZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349818 SCANS=6791 58.20731 3866.087402 76.789383 3767.020508 92.552429 11744.298828 101.724274 3308.678955 104.327003 3559.592529 111.089272 10463.357422 127.827583 4152.984375 132.00293 6743.445801 142.702576 3598.122559 148.963608 4236.723633 173.029053 20401.142578 177.062927 9538.870117 189.01651 25668.451172 189.023605 21512.039062 189.051926 3646647.0 189.079453 18054.621094 189.087555 26016.693359 189.990799 21434.898438 199.045166 30851.859375 207.062424 46265.820312 213.024277 14140.979492 214.056213 30069.392578 216.0065 12313.646484 221.300659 3327.411621 225.024612 54245.863281 230.078445 23184.294922 231.999161 4153.419434 233.032883 5391.0 237.711487 3425.088623 243.034866 8013.050293 259.011719 7550.138184 277.022278 46257.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016349819 PEPMASS=328.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1cc(OC)c(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C15H21NO5S/c1-4-5-22-9-11(15(18)19)16-8-10-6-12(20-2)14(17)13(7-10)21-3/h4,6-7,11,16-17H,1,5,8-9H2,2-3H3,(H,18,19)/t11-/m0/s1 INCHIAUX=OVSFKKMAVDSPBT-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349819 SCANS=6792 53.273609 83983.78125 56.3335 75661.632812 73.01136 1781381.375 78.046989 191011.859375 79.05484 136937.046875 92.550087 113905.125 106.041367 188357.4375 109.787071 101174.554688 114.091499 116695.234375 120.011703 124146.054688 122.035927 156053.34375 123.043839 1061610.0 124.052002 360982.875 131.117874 394123.15625 132.121536 238833.109375 137.059341 143145.15625 145.031662 13317261.0 151.038925 177801.296875 152.047485 596953.125 162.058136 4472473.5 167.032104 397854.375 167.040695 1121920.0 167.046707 954018.5625 167.070129 162018528.0 167.093033 820607.625 167.099701 999634.5 167.116608 300385.375 167.13269 166411.40625 219.157593 112086.3125 234.140747 125085.671875 247.519623 121763.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016349820 PEPMASS=328.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1cc(OC)c(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C15H21NO5S/c1-4-5-22-9-11(15(18)19)16-8-10-6-12(20-2)14(17)13(7-10)21-3/h4,6-7,11,16-17H,1,5,8-9H2,2-3H3,(H,18,19)/t11-/m0/s1 INCHIAUX=OVSFKKMAVDSPBT-NSHDSACASA-N PUBMED=Syringaldehyde_Amine_batch5_P5_A7.mzML:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349820 SCANS=6793 52.27216 2475.775879 60.312901 2823.700928 60.324692 2762.611084 60.571331 2727.529541 73.011391 57089.847656 76.840446 2965.386719 77.694527 2613.683594 78.046959 8038.791504 92.553497 10863.357422 106.041283 4304.163086 114.091408 12828.279297 118.113617 2929.724365 123.044083 33593.589844 124.051758 12270.430664 127.090981 2922.162354 131.117783 22290.990234 134.036301 3762.448975 135.107758 4574.278809 145.031769 422596.53125 151.038589 5501.373535 152.046555 21037.277344 155.491714 3095.097168 160.06308 5441.192383 162.059433 257567.984375 167.032135 13044.766602 167.040588 35258.550781 167.046738 30959.824219 167.070099 5372851.5 167.092896 25556.826172 167.099762 34754.695312 167.1082 13098.835938 167.125763 3522.334473 167.130646 3913.645996 168.073486 13177.260742 169.076126 5363.12793 213.110703 2707.146729 328.12381 8473.09082 END IONS BEGIN IONS TITLE=CCMSLIB00016349821 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-3-6-9(11(15)16)12-8-4-1-2-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=KLKSLYVXHHLSLF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349821 SCANS=6794 55.05508 5948.452637 56.050331 60582.050781 57.034489 2486.573242 59.69553 2055.627197 60.045189 8665.927734 69.067192 2227.455566 69.070557 48613.359375 73.011337 5377.046875 74.060768 23306.439453 80.209747 2063.250977 83.086067 45194.414062 84.044983 13159.091797 86.097 4945.743652 88.039833 135027.75 89.29306 2701.958496 92.548271 8308.609375 92.55481 8441.960938 96.081032 3450.930176 98.060341 11637.560547 102.05529 717100.5 106.050117 116489.695312 114.091461 3374.867676 116.070686 35526.371094 120.065643 125066.242188 124.112152 40478.003906 128.106888 4231.248047 129.110489 4267.51709 130.049683 40757.46875 131.033813 24398.341797 132.101837 3466.198486 142.122345 10249.448242 144.06543 145602.46875 144.074295 2343.658936 145.031982 15406.929688 145.049377 30551.025391 145.133545 7004.132812 148.060257 140433.46875 148.072311 5707.588379 152.10672 54776.648438 153.147476 2996.113525 156.101715 43461.382812 161.070129 5412.914062 162.075836 135169.859375 162.089569 3863.175537 170.117294 1233709.0 170.146957 7847.520996 174.111618 6979.90332 184.132996 88259.945312 187.031403 2347.825928 188.127914 77585.5625 212.127609 6501.583008 212.18335 29058.255859 213.159256 16400.457031 230.138382 1190811.0 230.190796 61269.921875 230.212219 7334.557617 230.245514 3775.657227 END IONS BEGIN IONS TITLE=CCMSLIB00016349822 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-3-6-9(11(15)16)12-8-4-1-2-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=KLKSLYVXHHLSLF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349822 SCANS=6795 52.512112 4490.258301 55.018879 9104.930664 55.357079 6619.810547 56.05056 8343.959961 57.53373 8862.318359 61.464981 5021.666992 64.36525 4945.853027 69.070557 87779.140625 69.073967 6194.255859 69.369217 5524.829102 70.065742 6688.887207 71.982719 21657.050781 85.018806 10520.320312 86.015312 25755.126953 92.554222 19145.523438 98.060402 813546.5 99.044601 19787.367188 104.992523 6526.310059 116.070747 877521.5625 144.065384 1728823.75 145.049301 18390.337891 162.019379 8253.829102 162.075836 1203614.375 167.115234 738337.8125 168.118118 18056.275391 184.132965 474151.15625 212.12764 9571.850586 230.081528 65320.195312 230.10199 11808.017578 230.138306 3813936.25 230.185669 29098.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016349823 PEPMASS=230.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-3-6-9(11(15)16)12-8-4-1-2-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=KLKSLYVXHHLSLF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349823 SCANS=6796 55.529888 2643.400146 57.53397 3373.728027 60.045219 39899.039062 65.389572 2990.730225 69.070587 54592.140625 69.074059 4181.39209 70.029457 4670.748535 72.081337 3480.822754 73.065689 2755.458008 74.060707 5030.344238 74.896446 2830.265625 84.044952 16242.839844 88.039886 30186.632812 92.552727 18129.787109 102.055351 1045944.125 110.096802 9941.605469 112.111908 3388.253418 117.05468 9069.208008 120.065666 290971.65625 128.107147 8358.838867 130.049866 23056.529297 133.594498 3171.428223 140.143021 23535.224609 144.06546 664886.375 145.049515 177612.203125 145.058914 3855.546143 162.061783 3548.315918 162.075943 192382.921875 162.089645 5782.160645 169.790604 4079.183594 170.087662 7844.48877 170.117416 1508549.375 173.730148 2782.692627 188.127899 63344.9375 195.137848 3413.641846 198.22168 8700.834961 212.128403 11886.835938 230.138458 1403923.0 230.186737 16558.3125 230.210526 32893.816406 230.246826 12485.454102 234.874573 3369.919434 END IONS BEGIN IONS TITLE=CCMSLIB00016349824 PEPMASS=252.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c13-10(14)7-3-6-9(11(15)16)12-8-4-1-2-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16) INCHIAUX=KLKSLYVXHHLSLF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349824 SCANS=6797 51.36755 2378.715576 53.190281 2327.693604 59.309139 2996.25415 62.63913 2463.665527 66.441658 2801.216064 67.854942 2768.31958 67.979889 2910.445557 69.070999 4313.161133 71.978783 6054.307617 71.982758 161998.515625 72.378113 2734.039551 78.95784 2580.375732 85.019043 111842.195312 86.015381 237227.0 86.019943 2871.634766 86.020927 4297.023438 90.977043 11692.65625 135.044098 3962.213623 139.036209 5691.331055 148.075012 3231.273682 153.653656 3546.204102 166.047165 10010.241211 166.07164 4586.879883 166.085999 163026.578125 167.031113 31584.689453 184.057114 6955.75 190.120316 10098.927734 195.845612 2872.245361 206.114746 38440.132812 234.091339 3469.071289 234.11055 158285.703125 234.148254 301894.84375 252.064941 14689.916992 252.077881 7578.111816 252.120132 2024500.875 252.156982 91747.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349825 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CCCC2)ccc1O INCHI=InChI=1S/C14H21NO2/c1-17-14-10-11(6-7-13(14)16)8-9-15-12-4-2-3-5-12/h6-7,10,12,15-16H,2-5,8-9H2,1H3 INCHIAUX=RVSYCYPSKWAWSZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349825 SCANS=6798 50.502979 209059.875 59.040329 461096.28125 65.039558 365451.0625 69.07074 740377.5 78.754837 236955.375 79.055527 428803.03125 86.097076 2051676.25 91.054657 8887839.0 91.060272 516097.6875 92.548714 740638.0 92.554718 468871.3125 95.049629 5342324.0 98.090393 353115.15625 98.096802 7741041.0 105.070312 282375.5625 119.049278 17920608.0 120.08094 4743315.5 123.080513 1661907.0 136.051758 2258831.25 137.059784 2036799.875 144.038589 323575.0625 151.028366 501929.8125 151.042572 1267271.375 151.049957 3016743.0 151.055527 2691684.75 151.075241 466271872.0 151.09552 2412636.0 151.100708 3219962.75 151.107559 863931.875 151.128906 599348.5625 168.101471 2240067.75 184.241272 284911.1875 201.507614 304430.6875 204.114853 281580.03125 218.190491 3004290.75 219.137756 2282562.0 236.10025 529057.75 236.114975 1482414.25 236.124954 1419715.125 236.164154 215461088.0 236.202942 2171174.75 236.213394 1176705.625 236.269211 352148.09375 236.966034 420863.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349826 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC2CCCC2)ccc1O INCHI=InChI=1S/C14H21NO2/c1-17-14-10-11(6-7-13(14)16)8-9-15-12-4-2-3-5-12/h6-7,10,12,15-16H,2-5,8-9H2,1H3 INCHIAUX=RVSYCYPSKWAWSZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349826 SCANS=6799 52.224541 82490.976562 56.04274 62821.957031 59.040451 83885.453125 65.157913 62707.324219 69.070793 194525.296875 77.040031 77748.773438 81.90461 71690.609375 86.097 596306.4375 88.422493 75549.140625 91.054649 1722542.375 92.550926 357727.53125 95.049583 1122171.75 98.096817 1735252.625 116.576073 72651.1875 119.049271 4180545.75 119.056152 67476.109375 123.080383 408562.9375 129.099884 77227.03125 136.05159 488642.0 137.05954 426004.6875 151.042542 229134.28125 151.049896 667525.3125 151.055557 589714.125 151.075241 103315432.0 151.09552 549165.0625 151.100632 727210.1875 151.107498 243734.71875 151.122253 132672.6875 168.101578 474612.90625 211.426453 77027.765625 219.137375 471842.21875 236.114777 425616.03125 236.12471 342624.21875 236.164154 56437416.0 236.203888 269321.8125 236.213531 430557.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349827 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC2CCCC2)cc1 INCHI=InChI=1S/C14H18N2O3/c17-13(18)9-15-14(19)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-8,11,16H,1-4,9H2,(H,15,19)(H,17,18) INCHIAUX=AUADHDOSHAPDFK-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349827 SCANS=6800 51.413731 1733.916626 60.045212 2807.453857 65.039383 2135.72583 67.814362 2248.279541 69.070641 13757.413086 71.94043 2098.446533 78.265419 2909.335449 79.373581 2020.267334 92.049881 3716.348877 92.54924 4524.885742 92.55513 5133.764648 94.065857 11430.731445 106.065498 7627.805176 120.04451 286038.96875 120.051628 4303.034668 149.071091 5027.734863 150.091171 22215.390625 151.087433 2751.227295 162.127747 4426.958984 174.127487 94188.757812 178.085968 6629.032715 188.052307 3844.3125 188.061523 5191.86084 188.071655 21970.597656 188.078674 15584.416016 188.106857 2788242.5 188.134872 15438.208008 188.142197 20246.433594 188.151871 8090.42627 195.076324 215379.328125 195.11377 5081.02832 208.729553 2780.514404 234.293671 2747.357178 263.138763 65282.375 263.17511 52170.554688 263.20871 5277.088867 278.589996 2936.996582 END IONS BEGIN IONS TITLE=CCMSLIB00016349828 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC2CCCC2)cc1 INCHI=InChI=1S/C14H18N2O3/c17-13(18)9-15-14(19)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-8,11,16H,1-4,9H2,(H,15,19)(H,17,18) INCHIAUX=AUADHDOSHAPDFK-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349828 SCANS=6801 57.354919 71937.351562 65.039658 116522.3125 69.070602 1264693.125 89.235573 85948.109375 92.050102 354573.875 92.551872 180442.234375 94.06559 1439659.25 110.060051 84663.335938 120.026962 126752.976562 120.044533 29312070.0 120.062134 185976.703125 126.732048 74232.78125 136.899567 84001.984375 149.070816 649809.5625 151.087112 143104.46875 162.127304 422602.1875 188.042343 129580.679688 188.051651 176773.84375 188.061172 390355.875 188.071701 1145661.875 188.078598 861154.9375 188.106842 161761152.0 188.134705 1001583.25 188.142029 1225279.875 188.151932 417018.15625 195.076294 24533690.0 263.138672 5986418.5 263.160583 98140.617188 267.143097 108451.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016349829 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC2CCCC2)cc1 INCHI=InChI=1S/C14H18N2O3/c17-13(18)9-15-14(19)10-5-7-12(8-6-10)16-11-3-1-2-4-11/h5-8,11,16H,1-4,9H2,(H,15,19)(H,17,18) INCHIAUX=AUADHDOSHAPDFK-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:4807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349829 SCANS=6802 67.240417 1809.081177 69.584686 1925.905762 92.551552 2844.900391 111.797462 1612.459595 118.937767 2367.406982 120.044479 11988.663086 132.081116 14934.47168 134.095963 2047.777344 150.569717 1802.664795 180.23201 2033.956421 188.106949 24664.589844 195.075928 13212.206055 201.152466 1933.901855 214.704086 2008.14563 263.212372 10722.506836 END IONS BEGIN IONS TITLE=CCMSLIB00016349830 PEPMASS=289.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC1CCCC1 INCHI=InChI=1S/C16H20N2O3/c19-12-5-6-14-13(8-12)10(9-17-14)7-15(16(20)21)18-11-3-1-2-4-11/h5-6,8-9,11,15,17-19H,1-4,7H2,(H,20,21)/t15-/m0/s1 INCHIAUX=NVPQLEZNKRMZMW-HNNXBMFYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349830 SCANS=6803 52.019032 153081.453125 59.922138 158543.3125 68.857933 155591.921875 69.07074 500099.875 72.765732 181299.5 74.020416 337121.5 74.024384 3978210.0 78.01049 157512.59375 82.689903 185776.359375 86.096939 758781.9375 89.737793 193688.0 92.548981 700961.1875 92.555321 392366.5 114.039703 200851.65625 132.080933 282587.8125 133.051819 348659.03125 134.059647 1656834.25 142.086197 25579718.0 146.060501 309436.28125 148.075562 55297340.0 158.059921 736738.4375 159.067642 290202.8125 160.039688 224299.6875 160.06279 400878.1875 160.075577 4872042.0 160.088791 262734.34375 162.044144 389841.03125 162.054749 23129214.0 162.66626 213497.15625 175.086624 595392.5625 186.054611 1984376.625 204.026627 501307.5625 204.050156 1082066.5 204.065369 77351232.0 209.57637 202319.6875 221.091187 452884.28125 240.466324 199296.3125 243.150208 1404079.25 272.125977 195362.828125 289.154236 33247968.0 295.881195 200208.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016349831 PEPMASS=311.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC1CCCC1 INCHI=InChI=1S/C16H20N2O3/c19-12-5-6-14-13(8-12)10(9-17-14)7-15(16(20)21)18-11-3-1-2-4-11/h5-6,8-9,11,15,17-19H,1-4,7H2,(H,20,21)/t15-/m0/s1 INCHIAUX=NVPQLEZNKRMZMW-HNNXBMFYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349831 SCANS=6804 52.12001 16098.75293 52.90733 14860.075195 55.062969 16529.255859 66.633614 17421.871094 71.982567 82977.90625 82.225998 16736.027344 86.015259 77220.710938 92.553322 98968.5 95.46463 17485.134766 106.717293 21776.378906 108.078949 38705.476562 112.950958 18266.146484 120.078499 684737.9375 123.70533 18921.771484 138.088699 35767.398438 144.019989 76997.140625 164.067947 7127798.5 165.076416 34806.019531 165.417053 17855.457031 167.115372 36086.660156 182.079163 45721.34375 185.200684 19243.710938 198.052292 827677.8125 205.094162 32324.412109 216.061111 22406.277344 226.024429 32766.548828 226.047134 846278.25 226.064011 16966.960938 243.073608 27828.832031 249.018326 22447.240234 265.130676 44520.019531 293.125885 76339.8125 311.061951 55663.226562 311.135956 8659451.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349832 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC1CCCC1 INCHI=InChI=1S/C11H21NO2/c13-11(14)8-2-1-5-9-12-10-6-3-4-7-10/h10,12H,1-9H2,(H,13,14) INCHIAUX=FNAVNXFXOVMWFM-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349832 SCANS=6805 50.040279 293539.5625 50.0424 93562.945312 52.40836 64487.269531 65.365158 75330.9375 69.064934 75671.4375 69.070557 2519335.5 69.731056 70204.460938 73.06559 237017.6875 79.054901 572130.0 86.097076 207703.375 92.553383 364568.5625 96.081169 1343427.75 97.065201 1030875.0 109.129211 73912.234375 114.09156 20474982.0 115.067368 130963.304688 115.075478 2570070.25 121.429466 84704.742188 132.101852 12044006.0 197.031372 74381.234375 200.082291 145531.078125 200.113937 265808.53125 200.125626 764367.9375 200.133179 489727.03125 200.164307 109111480.0 200.194794 645041.6875 200.202911 782401.25 200.213867 285846.28125 200.236084 156855.171875 201.613068 88706.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016349833 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC1CCCC1 INCHI=InChI=1S/C11H21NO2/c13-11(14)8-2-1-5-9-12-10-6-3-4-7-10/h10,12H,1-9H2,(H,13,14) INCHIAUX=FNAVNXFXOVMWFM-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349833 SCANS=6806 50.04031 630699.25 55.055401 153194.703125 55.300831 126450.648438 57.396099 111615.804688 59.02071 135840.84375 67.055023 177945.171875 69.067574 145229.109375 69.070587 5940251.5 73.065567 449985.0 73.823967 152485.53125 79.054893 1470831.0 86.096931 658487.25 86.248787 143598.65625 88.257919 130361.695312 92.552803 193178.96875 96.0812 2818640.25 97.065193 2584684.25 98.096931 171411.90625 114.091583 47969308.0 115.067322 194967.578125 115.075607 5779907.0 132.101852 27348698.0 134.63913 143157.71875 182.152802 235962.625 200.114777 512715.78125 200.125595 1733929.75 200.133301 1230829.75 200.164337 251085936.0 200.194687 1271302.5 200.203018 1902836.0 200.213852 676674.125 200.236206 279684.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016349834 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC1CCCC1 INCHI=InChI=1S/C11H21NO2/c13-11(14)8-2-1-5-9-12-10-6-3-4-7-10/h10,12H,1-9H2,(H,13,14) INCHIAUX=FNAVNXFXOVMWFM-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349834 SCANS=6807 50.04031 515406.09375 67.055229 123405.914062 68.050323 188453.75 69.066772 146811.0625 69.070602 5148771.5 73.065498 391840.65625 73.839569 99171.921875 79.054916 1055206.375 86.096916 484293.625 88.909523 98517.617188 92.549278 202483.578125 95.072144 118262.757812 96.081192 2184120.0 97.065224 2197790.0 110.824432 117012.242188 114.091583 42647504.0 114.108177 371471.375 115.067322 193029.984375 115.075607 5182655.5 115.082336 144090.78125 132.101868 24202176.0 149.808533 99428.1875 151.35437 106027.921875 165.272308 119758.1875 182.673813 119015.21875 198.793137 146917.046875 200.091476 307362.875 200.104202 236280.984375 200.114197 471652.6875 200.125717 1371464.875 200.133377 1132830.5 200.164337 213706544.0 200.194992 1121990.625 200.203003 1721461.75 200.213806 512908.40625 200.225021 231620.84375 200.247345 190183.25 201.547546 126074.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016349835 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-10(16)15-12(13(17)18)8-4-5-9-14-11-6-2-3-7-11/h11-12,14H,2-9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=GZUYSQOBILVDLV-LBPRGKRZSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349835 SCANS=6808 60.045151 291149.125 62.36113 64892.839844 64.295197 410762.03125 66.316391 72638.210938 66.712517 69107.875 69.070534 908360.1875 71.60701 60186.933594 76.869766 78543.234375 84.081367 14068993.0 84.085258 280144.6875 85.065483 403639.28125 86.096947 710699.1875 92.552612 88181.648438 98.097473 101835.585938 101.107582 640281.0 112.076042 391521.5625 118.469658 87769.28125 126.091423 4967424.0 128.106888 632921.0625 129.102249 20105066.0 130.086227 9517778.0 144.101608 160810.828125 145.133286 278421.75 147.112732 3419566.25 152.14328 6045871.0 153.102066 2125890.75 154.086624 573671.6875 154.15892 220799.546875 169.169678 700608.5 170.153641 1632067.25 171.112671 1752569.0 172.081482 107417.0 172.096573 3366980.5 172.111801 142966.703125 179.154541 125745.460938 180.13829 136806.421875 189.123245 9153848.0 197.150604 76850.375 197.164688 5190117.0 213.19603 220039.984375 215.175171 8548924.0 221.164246 575799.0 239.175476 809354.375 257.064453 173093.59375 257.129425 1117021.625 257.140533 893119.4375 257.185608 164107472.0 257.229126 952060.125 257.242249 1052623.875 257.258545 589463.4375 257.290314 146132.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016349836 PEPMASS=257.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-10(16)15-12(13(17)18)8-4-5-9-14-11-6-2-3-7-11/h11-12,14H,2-9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=GZUYSQOBILVDLV-LBPRGKRZSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349836 SCANS=6809 51.896099 514224.375 52.746422 440885.625 60.045319 583741.6875 60.729 442508.25 62.443069 455203.625 64.295403 947641.4375 65.318558 462522.5625 69.070534 2808521.0 84.081329 38900936.0 84.085571 452898.3125 85.065247 1277237.5 86.096939 1905998.5 89.833519 602100.125 92.549606 734506.625 92.554771 589074.8125 101.107483 2102365.0 102.091019 703214.25 109.362877 517214.65625 112.075829 1550299.625 113.921761 614659.75 126.091331 14454286.0 128.107071 1423862.0 129.102203 61944256.0 130.086227 26683278.0 145.13324 721677.0 147.112564 8560695.0 152.14325 16750954.0 153.102127 4978217.0 154.086136 1730082.5 154.158783 884174.75 169.169907 2178148.75 170.153748 5049370.0 171.11264 5656654.5 172.096466 10826742.0 189.123108 25633110.0 197.164719 15454689.0 213.196503 655744.375 215.175125 24686736.0 215.196213 619311.6875 221.164108 2422005.75 239.174576 2468815.5 257.129089 2833755.5 257.185486 473460128.0 257.228943 2092737.5 257.241821 3028057.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349837 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC1CCCC1)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-10(16)15-12(13(17)18)8-4-5-9-14-11-6-2-3-7-11/h11-12,14H,2-9H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=GZUYSQOBILVDLV-LBPRGKRZSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1032 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349837 SCANS=6810 55.140831 185994.1875 57.365608 124648.179688 60.045341 300798.21875 64.295128 540118.75 65.784988 166119.984375 69.070488 1430479.25 74.02459 158121.28125 75.424858 148961.765625 75.716377 129346.585938 78.356506 147219.0 84.081337 20912246.0 85.065514 832538.75 86.096931 1335202.375 91.759407 169909.78125 92.549927 963571.9375 92.556183 338507.75 98.097427 254486.859375 101.107826 915747.8125 102.091507 219070.484375 112.075844 465809.9375 125.810516 193047.203125 126.091347 7321624.0 126.100708 324486.5 128.106583 890591.8125 129.102219 32782288.0 130.086212 14210856.0 138.127075 215915.640625 144.101532 254536.5625 145.13356 337424.625 147.100632 211933.140625 147.112656 5094208.0 152.143204 9480622.0 153.102051 3032043.5 154.08606 651818.1875 154.096741 186595.890625 154.159225 294739.34375 169.169434 1087882.125 170.153564 2779407.75 171.112656 2359297.5 172.096451 5611034.5 180.137314 291074.53125 189.123169 14650463.0 197.149857 154445.609375 197.164597 8593059.0 204.375137 165403.53125 213.195618 243549.421875 215.153336 259664.703125 215.175171 13242206.0 215.196686 377841.65625 215.502869 175557.0 221.163986 1059670.625 239.175446 1430273.75 257.079376 276825.59375 257.112366 578502.5 257.129486 1617555.25 257.140594 1396497.25 257.185516 243569264.0 257.229279 1272469.5 257.242188 1716066.375 257.274139 332439.90625 257.305573 264423.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016349838 PEPMASS=204.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC1CCCC1 INCHI=InChI=1S/C14H21N/c1-12(15-14-9-5-6-10-14)11-13-7-3-2-4-8-13/h2-4,7-8,12,14-15H,5-6,9-11H2,1H3 INCHIAUX=ZAOAQJWJEAOBEF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349838 SCANS=6811 51.04311 197471.359375 52.633202 77405.1875 53.24464 92994.71875 53.810749 120266.921875 54.229401 86421.71875 58.645531 94446.046875 69.070633 356081.65625 77.039284 126957.609375 86.09697 2950829.75 89.138763 125734.898438 91.024017 114837.273438 91.05471 38071012.0 92.549744 482318.78125 94.372253 116136.929688 105.070107 461083.53125 112.112427 366141.09375 115.055107 120648.023438 119.067886 346567.8125 119.085663 42158828.0 129.576965 110139.03125 136.112 3333617.75 187.148544 208969.515625 187.786377 145941.6875 204.135086 700954.25 204.142685 584457.25 204.174484 88588120.0 204.206299 460708.34375 204.214218 544355.3125 204.225693 237345.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349839 PEPMASS=309.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC1CCCC1)C(=O)O INCHI=InChI=1S/C15H24N4O3/c1-19-10-16-9-12(19)8-13(15(21)22)18-14(20)6-7-17-11-4-2-3-5-11/h9-11,13,17H,2-8H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=IXESASQSQVCRAR-ZDUSSCGKSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349839 SCANS=6812 51.58762 98209.398438 53.024761 114130.054688 58.72348 99630.328125 77.296638 108837.515625 83.061333 140469.765625 84.803963 127867.515625 92.547867 196505.84375 92.554192 446710.875 92.773773 116557.289062 95.061012 275670.9375 96.068497 912633.625 97.076157 139327.65625 98.096817 7686690.0 98.101891 123413.5 99.99894 124810.59375 109.076317 10721589.0 109.081772 180927.296875 109.084091 298891.90625 112.112389 350222.84375 119.083809 120399.4375 124.087029 1240204.5 126.102547 2032460.25 126.127541 215144.0625 150.102371 1271355.625 151.086349 200701.78125 153.065689 3324799.25 157.133362 306901.875 158.117233 917911.3125 166.097275 788247.375 167.047592 126382.40625 168.11293 8872088.0 170.092178 11007393.0 179.127686 160046.9375 180.112793 2575784.75 194.092361 3582078.0 197.13916 524313.125 201.0224 134037.0625 206.092072 264290.46875 208.526016 172779.015625 212.102707 46032476.0 224.102661 18026474.0 241.129028 3884983.25 265.201752 562327.625 271.747894 120308.320312 308.29541 127926.234375 309.191559 77809824.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349840 PEPMASS=331.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC1CCCC1)C(=O)O INCHI=InChI=1S/C15H24N4O3/c1-19-10-16-9-12(19)8-13(15(21)22)18-14(20)6-7-17-11-4-2-3-5-11/h9-11,13,17H,2-8H2,1H3,(H,18,20)(H,21,22)/t13-/m0/s1 INCHIAUX=IXESASQSQVCRAR-ZDUSSCGKSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349840 SCANS=6813 53.551189 20753.591797 57.468288 18926.146484 67.516533 22128.222656 82.792107 37454.335938 92.54998 46065.886719 92.554993 37596.832031 98.096573 31555.996094 105.042526 73545.984375 119.057877 43938.078125 146.06897 64648.160156 162.088776 1672577.0 162.099319 32346.373047 172.08519 29114.738281 175.047836 306264.65625 179.114975 70955.757812 180.099289 418133.9375 190.093842 57276.828125 192.074173 5867743.5 202.095261 54530.34375 205.130966 74023.132812 207.091736 115171.976562 216.073654 115899.609375 234.084641 3120324.25 246.084488 1717676.625 258.311798 28769.582031 263.113007 37567.265625 287.18338 222937.109375 302.165436 101650.398438 304.180695 128512.75 310.865204 29440.621094 313.162476 49450.609375 331.091278 135024.046875 331.108093 96632.890625 331.173492 18497076.0 331.254852 134061.59375 331.278809 44984.324219 348.387665 32425.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016349841 PEPMASS=363.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CCCC1 INCHI=InChI=1S/C19H26N2O5/c1-26-19(25)16(11-13-7-3-2-4-8-13)21-18(24)15(12-17(22)23)20-14-9-5-6-10-14/h2-4,7-8,14-16,20H,5-6,9-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=APQKBSLMPRXYSD-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349841 SCANS=6814 58.93911 152998.671875 60.96759 153956.5625 63.380939 144886.9375 64.616547 153915.171875 69.070503 2320786.0 70.029312 1381217.625 82.05217 169130.765625 86.097 370219.3125 88.039864 25828332.0 88.044319 436857.1875 90.796204 220082.640625 91.054619 2212777.75 92.55204 445669.6875 96.081223 715119.875 103.054947 210081.890625 112.11235 3974679.0 114.328262 157356.578125 120.080902 25912714.0 121.064919 1563506.875 124.076462 245209.84375 130.065125 840636.4375 131.04895 1076116.125 138.091232 2720691.5 147.091446 566863.0 148.075653 393571.40625 156.075211 1441055.75 156.080521 1046481.75 156.101807 210818464.0 156.123001 1288237.625 156.12854 1636342.125 156.13562 499908.25 163.074982 2708027.5 172.075455 1246146.875 175.086395 18928004.0 178.08609 623327.125 180.101685 48273896.0 182.059937 358749.78125 189.102402 1185401.875 190.085617 1236172.125 200.070435 8053785.5 203.081741 901451.5625 215.154266 2574330.25 217.097198 2994481.75 218.081268 1540339.0 228.065445 915311.6875 235.083435 514940.78125 235.107437 21783602.0 243.148849 24587806.0 245.091583 3643245.25 246.075317 416655.21875 260.091339 6748925.0 260.118744 346841.90625 263.101837 1402537.0 271.143158 498248.9375 275.175598 363184.5625 277.117828 2868428.0 278.101349 367966.40625 285.159607 663379.875 295.128418 6175536.5 302.871887 204288.015625 303.1698 62987536.0 317.18222 214972.5 331.164154 191512.046875 345.179352 1447728.875 363.190826 86002056.0 363.22699 1212049.75 363.285248 617502.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349842 PEPMASS=363.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CCCC1 INCHI=InChI=1S/C19H26N2O5/c1-26-19(25)16(11-13-7-3-2-4-8-13)21-18(24)15(12-17(22)23)20-14-9-5-6-10-14/h2-4,7-8,14-16,20H,5-6,9-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=APQKBSLMPRXYSD-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349842 SCANS=6815 56.765099 204877.171875 69.070518 1822741.75 70.026283 196096.265625 70.029343 1248694.125 86.096916 357831.0625 87.833267 224675.59375 88.039841 24452348.0 88.044388 310341.75 90.795837 289168.6875 91.054413 1775232.875 92.54908 300733.0 92.553726 237786.53125 96.080971 743334.875 103.054893 307942.9375 112.11232 5025729.5 120.080902 25023240.0 121.064758 1136522.875 126.091652 212322.125 130.065323 917318.75 131.04892 913042.125 138.091644 2289435.25 147.09169 530014.25 148.075653 650370.5625 156.067398 585641.6875 156.075241 1598068.875 156.080841 1202658.75 156.101807 233515920.0 156.123077 1343422.125 156.128464 1622857.0 156.135803 513685.59375 156.158157 299422.1875 163.075119 3360014.25 172.075836 1154834.875 175.086411 17189572.0 178.085754 336854.3125 180.101669 55085104.0 182.059784 346696.625 189.101959 1153578.0 190.085281 1318135.0 200.051331 303935.375 200.055328 138574.875 200.070343 8362529.5 203.081299 1126058.875 215.153976 1780655.375 217.097153 3715152.0 218.080612 1471333.625 228.065659 815588.3125 235.107346 25204310.0 235.131744 585590.3125 243.14888 25546230.0 245.092087 4264688.0 250.071045 263613.40625 259.816864 222484.75 260.091187 7158663.5 262.779358 248628.46875 263.102509 1548606.75 271.143494 448391.15625 275.17514 300475.09375 277.11795 4285265.0 278.100952 381832.90625 285.159393 707014.0625 288.991394 228687.375 295.128357 5830117.0 295.16153 370183.90625 303.169769 76043304.0 317.182953 333299.78125 345.180908 1228034.375 363.098206 650042.5625 363.190826 97312272.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349843 PEPMASS=385.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Cyclopentanone (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC1CCCC1 INCHI=InChI=1S/C19H26N2O5/c1-26-19(25)16(11-13-7-3-2-4-8-13)21-18(24)15(12-17(22)23)20-14-9-5-6-10-14/h2-4,7-8,14-16,20H,5-6,9-12H2,1H3,(H,21,24)(H,22,23) INCHIAUX=APQKBSLMPRXYSD-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349843 SCANS=6816 60.742531 2086.170898 91.054527 8066.542969 92.549591 9370.324219 93.536049 2301.008545 94.075394 2303.280273 95.693611 2384.530518 107.643768 2763.700928 120.080803 4207.289062 134.093796 5530.946289 145.075623 4810.148926 151.074463 3497.581055 175.610458 2633.202393 178.08519 9904.200195 182.019379 2756.726318 188.107147 13829.245117 188.143433 10786.581055 189.110367 13987.977539 202.083633 197481.75 206.153915 12177.648438 256.094208 46330.929688 265.13327 3928.928223 268.240326 2764.952881 286.703705 2748.196777 300.083862 69307.195312 325.151886 40306.425781 328.732147 2505.30249 361.057465 2842.093506 367.163177 21796.236328 385.172607 484238.15625 385.339966 3623.930664 END IONS BEGIN IONS TITLE=CCMSLIB00016349844 PEPMASS=295.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC1CCCC1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H22N4O3/c19-13(5-6-16-10-3-1-2-4-10)18-12(14(20)21)7-11-8-15-9-17-11/h8-10,12,16H,1-7H2,(H,15,17)(H,18,19)(H,20,21) INCHIAUX=PTHKDQXOZPGOSB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349844 SCANS=6817 55.019051 291707.0 69.070961 694800.375 73.79277 291066.3125 80.572456 179509.890625 82.053383 465805.75 83.060837 293081.71875 90.05555 1331783.625 90.977081 559813.625 92.548714 554714.9375 92.554672 468486.90625 93.045227 570421.0 95.060783 1471400.375 98.096817 30170462.0 103.494186 240637.71875 110.055923 635794.1875 110.071518 84374536.0 110.087288 607396.0625 112.087044 641984.3125 134.071014 251822.25 136.086639 570948.6875 138.065857 1865688.375 138.306671 216708.3125 140.107056 277723.75 146.071396 260897.109375 152.08168 55209492.0 156.076614 68932528.0 158.117355 79805928.0 164.08168 10019730.0 180.076492 29376888.0 181.107819 445601.78125 182.09227 518441.90625 192.076462 2849504.0 194.338684 253567.46875 198.087082 98655768.0 210.087021 40734052.0 219.769241 237672.96875 227.047836 513825.28125 227.113022 673717.0625 277.165253 293949.8125 295.106232 942632.5625 295.122528 429579.90625 295.175934 125428408.0 295.244202 871269.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349845 PEPMASS=317.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC1CCCC1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H22N4O3/c19-13(5-6-16-10-3-1-2-4-10)18-12(14(20)21)7-11-8-15-9-17-11/h8-10,12,16H,1-7H2,(H,15,17)(H,18,19)(H,20,21) INCHIAUX=PTHKDQXOZPGOSB-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349845 SCANS=6818 53.58424 3797.412842 53.795231 3599.064697 63.72039 4497.679688 65.114662 3867.97998 79.288048 9747.982422 83.010933 29157.388672 92.5504 6577.909668 95.010841 44259.265625 98.096741 9980.421875 104.992599 49211.144531 110.071617 49323.851562 131.993103 10885.959961 132.003143 268935.84375 132.053223 93125.085938 133.037186 85878.71875 134.068649 9138.895508 158.068863 6678.738281 160.047943 984864.0 161.03157 5013.572266 162.088776 54643.195312 163.861313 4950.135254 170.067612 6760.070312 174.063889 6676.648926 178.026199 21247.431641 178.032715 16951.310547 178.058487 2796811.5 178.090759 18898.765625 178.100342 7737.129395 180.066422 15516.306641 180.099228 2025070.0 186.05983 4295.324219 192.024017 390423.4375 201.074677 11975.916992 202.058258 23716.603516 202.082993 10211.983398 204.073944 10948.602539 214.058487 8231.929688 220.068939 525078.3125 232.068939 1713313.875 249.099365 4510.216309 255.15802 38896.878906 271.152954 32432.470703 273.167908 15342.331055 299.146851 31232.748047 315.604004 5148.414062 316.560516 4809.235352 317.079987 30022.007812 317.098358 20701.318359 317.157806 4480186.5 317.219452 22863.484375 317.235016 30294.123047 317.278656 8279.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016349846 PEPMASS=244.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H21N3O3/c12-11(17)13-7-3-6-9(10(15)16)14-8-4-1-2-5-8/h8-9,14H,1-7H2,(H,15,16)(H3,12,13,17)/t9-/m0/s1 INCHIAUX=LYYVVEAOXOHDCB-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349846 SCANS=6819 53.815941 3868.206787 56.05093 4091.2229 56.783772 17278.841797 59.512119 3959.981445 61.0406 8270.505859 63.556969 3406.463379 69.067177 5527.967773 69.070503 106582.492188 70.065826 728566.75 71.050018 3328.095459 74.024712 8381.574219 78.756889 3571.851562 86.060562 6478.480469 86.091629 8458.166992 86.096931 190998.171875 87.092117 10175.833984 92.551773 14647.216797 96.913399 3636.831543 97.076347 24692.964844 98.06028 13115.785156 112.050743 653487.625 113.054657 14268.091797 113.058517 4825.948242 113.071114 1682718.0 113.087357 12209.27832 114.055077 257010.109375 115.086723 548445.5 116.070717 265371.75 130.097702 5273.773926 131.081665 11315.354492 133.097229 6363.414551 138.127274 43039.003906 141.06575 76660.101562 142.049942 36405.085938 155.154144 38954.824219 159.04866 16096.419922 159.076202 2525286.5 159.097397 14209.129883 159.10347 14193.744141 176.065247 21785.384766 176.103241 22824.199219 181.133209 234289.15625 181.149719 7691.606934 181.157455 5486.182129 183.148956 634860.75 184.13295 751053.5625 198.159973 74026.34375 201.159439 606769.75 203.050858 9973.240234 226.154495 12915.430664 227.051514 8591.225586 227.07814 15954.839844 227.091461 51403.566406 227.102051 28663.900391 227.13858 7684676.0 227.184875 52672.058594 227.198914 21312.523438 227.238098 4935.302246 244.069077 5581.119629 244.09758 9073.777344 244.112823 30804.210938 244.123871 19032.064453 244.165131 4514230.0 244.20639 30215.136719 244.217484 32150.21875 244.246109 29714.853516 END IONS BEGIN IONS TITLE=CCMSLIB00016349847 PEPMASS=266.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H21N3O3/c12-11(17)13-7-3-6-9(10(15)16)14-8-4-1-2-5-8/h8-9,14H,1-7H2,(H,15,16)(H3,12,13,17)/t9-/m0/s1 INCHIAUX=LYYVVEAOXOHDCB-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349847 SCANS=6820 57.070461 2426.458984 66.08754 2834.856201 66.535454 13452.223633 68.48484 2987.123291 72.452087 2908.598389 85.792488 2624.691895 91.054832 10005.879883 92.047577 33003.398438 92.55275 5858.503418 107.870239 2774.204102 108.078613 7620.821777 119.049217 11581.760742 120.042068 6018.786133 128.144257 4115.283691 134.03241 314233.4375 137.068497 5648.143066 138.052399 799330.5 138.074463 5374.592285 144.640884 3005.71875 144.999222 2857.597168 145.076233 16446.332031 146.079147 13799.780273 151.049026 17146.515625 151.07518 210984.875 153.063293 1229489.75 155.031708 5764.69873 155.078903 9798.011719 160.108963 4755.856445 164.031662 23576.820312 169.057922 2791.200195 177.136292 45195.792969 179.066086 3696.508301 179.151581 59339.105469 180.073441 5097.471191 181.05809 257085.75 187.119949 6116.052246 198.084946 122014.09375 205.131134 140962.0 206.115021 66321.992188 219.565674 3911.595215 220.142014 73112.46875 221.126434 7285.279297 222.15683 25748.994141 223.141388 443840.28125 227.112885 4405.990234 244.335281 3060.049072 248.136658 247701.25 249.120605 812263.125 249.174911 4747.126465 258.341949 2999.120117 266.044983 4323.77832 266.053711 6899.837891 266.073944 198328.25 266.099701 23104.730469 266.147156 5641263.5 266.194 28007.378906 266.207977 63265.179688 266.257202 7370.435059 END IONS BEGIN IONS TITLE=CCMSLIB00016349848 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C1CCCC1 INCHI=InChI=1S/C14H21NO3/c1-15(11-4-2-3-5-11)9-14(18)10-6-7-12(16)13(17)8-10/h6-8,11,14,16-18H,2-5,9H2,1H3 INCHIAUX=NJQALKQFRPDTOP-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349848 SCANS=6821 57.05825 7550.802246 58.06583 6297.310059 58.53606 15807.03125 63.03857 4851.445801 69.070503 40822.734375 69.318787 4851.038574 92.54847 5518.936523 92.55323 8931.527344 93.762993 6445.266113 98.096817 6527.547363 100.112991 5261.157715 103.01506 4847.172363 107.049309 29334.554688 117.06974 7517.814941 120.080833 20132.074219 123.043907 10652.385742 125.059273 6606.114258 133.05162 6929.625977 135.04393 85355.148438 137.059448 27631.888672 137.461304 5808.490234 148.075531 31402.388672 149.059998 5107.501465 151.062683 30217.609375 152.939865 5294.63916 166.04863 10584.325195 166.057037 25900.173828 166.062744 18417.480469 166.086105 3591970.25 166.115158 24128.716797 203.106583 20483.404297 229.031525 5326.583008 234.099854 43256.550781 234.109558 34621.554688 234.148544 6082086.0 234.18663 30250.869141 234.197769 36858.515625 234.225235 11213.634766 241.421982 6328.731445 252.159027 2035491.5 261.077545 5184.274902 END IONS BEGIN IONS TITLE=CCMSLIB00016349849 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C1CCCC1 INCHI=InChI=1S/C14H21NO3/c1-15(11-4-2-3-5-11)9-14(18)10-6-7-12(16)13(17)8-10/h6-8,11,14,16-18H,2-5,9H2,1H3 INCHIAUX=NJQALKQFRPDTOP-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349849 SCANS=6822 57.05835 198887.34375 58.065929 309203.0625 58.5364 296847.90625 63.038971 188093.859375 63.141979 152569.859375 69.070511 1339114.5 69.073471 131507.59375 78.309441 150129.53125 92.553497 689345.25 100.385277 151423.03125 107.04911 1360356.625 112.112984 166973.875 118.218468 131095.625 120.08091 917428.5 120.088249 143956.84375 123.044167 355183.625 125.059647 202120.65625 135.043945 3193461.25 137.05954 883264.375 148.075455 1166503.75 151.062531 971184.6875 166.056946 806118.5 166.062912 622675.75 166.08606 106218136.0 166.109482 540061.625 166.115158 766225.5 185.095108 362307.65625 185.730301 173525.1875 203.106796 686905.3125 232.038498 165590.0 234.09996 1204122.0 234.148499 181893328.0 234.186493 590153.5625 234.198013 1265605.125 236.613464 166323.03125 252.158951 56645188.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349850 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-7-9(14)5-6-10(11(15)16)13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=FFGVMNJJTVJEGP-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349850 SCANS=6823 52.707829 1685.312988 53.163059 1652.028076 56.05022 4554.304199 57.79213 2557.204834 60.08128 1884.439697 61.039341 1812.991943 69.070183 4005.345703 70.0737 2941.313965 72.081863 2114.150879 79.782158 1776.429199 83.085869 2523.149902 84.044609 2820.039551 84.081337 119876.609375 84.089043 4860.504395 85.065262 3209.871094 86.096848 16860.164062 87.044548 3609.932617 88.03968 7519.85498 92.553703 2556.785645 98.06028 6618.79248 102.05526 42048.28125 102.091438 2854.796387 103.058693 24105.130859 103.95594 2247.473389 106.050034 8489.522461 107.053146 2484.222168 110.592239 1961.95166 112.07634 2612.283691 112.11245 2569.78833 120.065582 4651.14502 121.068977 5564.579102 125.114937 2455.786133 126.082581 3942.357178 126.091393 51485.886719 126.127769 62738.042969 128.107025 19758.355469 128.143524 4989.333496 129.10231 56931.769531 129.111267 2156.200195 130.086227 86882.554688 142.763641 2053.839355 143.154205 5844.244629 144.065094 4957.709473 144.138123 19702.166016 145.068558 7105.069824 145.133423 6272.954102 147.112335 9046.080078 148.060287 9407.507812 149.063354 4333.183594 150.49437 2108.654785 153.101089 4301.339355 154.08606 3899.959717 154.122574 38473.132812 154.158554 2310.769287 162.075348 5818.30957 163.078873 7683.965332 168.940659 2264.574463 170.117065 19406.689453 171.121109 88830.601562 171.148895 110956.429688 172.096832 21137.570312 172.133026 5023.116699 172.169754 5423.192383 185.136292 7652.952148 189.122208 17992.273438 189.159531 89211.09375 195.149414 9934.469727 213.160431 11204.988281 213.194672 7536.075684 231.121658 7454.398438 231.142685 113326.5 231.169952 1014306.3125 231.203949 96756.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016349851 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-7-9(14)5-6-10(11(15)16)13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=FFGVMNJJTVJEGP-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349851 SCANS=6824 55.055161 23588.166016 56.050549 14304.452148 56.866119 4729.371094 57.791649 14141.608398 60.629471 4230.573242 69.070427 27200.207031 74.024406 39544.335938 82.065697 429075.6875 82.072853 7279.592285 84.081322 125025.46875 86.097 139746.296875 92.553726 19794.121094 98.096802 15890.87793 98.35804 5247.012695 99.092056 17700.880859 100.076057 292974.5 100.081062 5198.412598 101.059967 11238.561523 110.147659 5478.220215 117.10218 6126.16748 124.112259 14590.800781 127.087013 12901.979492 128.070602 2478096.5 128.090271 18995.046875 135.603287 6034.12207 142.08609 10136.916016 145.09697 85820.734375 146.069107 13205.845703 146.081009 405670.65625 146.092865 11712.862305 152.143234 16407.822266 163.106903 32286.722656 167.154251 34853.183594 168.123795 9970.305664 168.138077 204623.875 178.122101 7744.654297 185.165131 28978.308594 186.132385 12073.416992 186.148514 159129.328125 195.14859 7574.94043 196.132935 105976.367188 213.159439 728744.6875 213.180893 11886.260742 214.143341 69071.554688 231.121872 35237.523438 231.170013 5687813.5 231.207031 30326.734375 231.218048 35445.558594 232.876099 6604.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016349852 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-7-9(14)5-6-10(11(15)16)13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=FFGVMNJJTVJEGP-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349852 SCANS=6825 57.791519 7144.510742 60.045101 6982.493164 60.081451 4316.111816 61.89175 2432.565674 65.150871 2597.935791 65.210297 2530.876709 69.049057 2596.414062 69.070557 4405.089355 84.081337 394256.0 84.085693 4704.316895 85.065109 11413.025391 86.097099 23466.875 92.553726 15039.979492 97.825302 3138.291748 101.107582 5136.481445 102.092003 5313.806641 110.096046 3062.457764 112.075821 7219.073242 112.112297 20186.912109 126.091347 110578.875 126.127747 206983.8125 128.106888 14293.308594 128.143265 11650.947266 129.011063 3042.299316 129.0923 4200.75293 129.102203 192123.421875 129.109589 4327.518555 129.111923 7008.054688 130.086182 292055.53125 130.094162 5115.45166 133.998383 2957.07959 143.153885 24214.550781 144.138153 64369.816406 145.133835 5206.860352 146.098267 5656.398926 147.112457 31039.730469 153.102219 19406.841797 153.138489 4754.177246 154.086395 15361.117188 154.122513 19466.058594 171.11232 15371.644531 171.148865 287342.9375 172.096542 72027.664062 185.164261 5218.245605 187.180832 5153.723145 189.12326 66629.195312 189.159515 327105.75 195.148941 32076.675781 195.164902 5701.866699 197.801056 3541.779297 213.15921 30453.199219 213.176987 10967.707031 214.16246 4416.190918 231.122177 23760.185547 231.169998 3512432.5 231.207214 15392.438477 231.218155 21265.898438 231.232483 8580.84375 231.244522 6438.722168 END IONS BEGIN IONS TITLE=CCMSLIB00016349853 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-7-9(14)5-6-10(11(15)16)13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=FFGVMNJJTVJEGP-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349853 SCANS=6826 51.596439 2404.223877 55.05508 5996.671387 56.050362 3265.634766 57.79184 2622.0 57.865761 1695.818604 64.614769 2270.994385 65.061157 1974.686035 66.829483 1990.59668 67.84938 1985.475464 69.070557 14565.859375 74.024261 12458.207031 76.22522 1997.363403 82.061836 2556.908447 82.065689 118901.28125 84.08136 40466.484375 86.091927 2507.61377 86.097023 39274.5 88.171112 2189.861328 92.548927 4201.865723 92.553741 3308.984131 98.060463 3377.622559 98.096687 7234.191895 99.092033 4449.365234 100.069427 5588.086426 100.076057 115711.523438 101.059967 5189.101074 124.112244 4762.63623 127.087013 4005.506104 128.070587 683967.8125 128.090149 3517.030029 129.103256 2781.033691 142.085953 5129.174316 144.065475 4626.560547 145.068848 3808.35791 145.097061 26334.996094 146.080978 114251.054688 152.144089 3017.066895 162.076614 2317.086182 163.079132 2412.848877 163.107574 10771.297852 167.154358 14975.188477 168.138077 52427.75 174.128281 4886.200684 185.164627 17696.759766 186.148697 40134.867188 190.051392 2460.474365 195.148773 4688.165039 196.132797 59762.972656 213.159454 214902.09375 213.181061 2674.276123 214.143585 28238.039062 231.121368 8770.241211 231.131607 7309.574219 231.169968 1707860.375 231.20726 7981.93457 231.217819 9297.579102 231.24614 3877.024902 END IONS BEGIN IONS TITLE=CCMSLIB00016349854 PEPMASS=253.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-7-9(14)5-6-10(11(15)16)13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=FFGVMNJJTVJEGP-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349854 SCANS=6827 78.825821 1927.247681 86.030403 1985.315308 92.552521 19401.226562 96.075546 2064.113525 100.051353 2658.910156 102.639122 2130.036621 104.513283 2213.567871 122.056343 2689.89502 150.052536 81985.132812 166.070419 4912.558105 166.084686 5103.564453 167.077454 6180.550293 167.088654 9206.220703 168.062943 32033.042969 185.088104 3505.332764 189.134491 8165.194824 190.121216 2620.600586 193.19783 2348.999023 207.146225 18407.427734 209.160599 5028.047852 217.130829 22699.955078 218.115036 24727.271484 235.141144 697829.9375 236.124664 9515.111328 253.151871 1328727.25 253.206207 8894.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016349855 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-10(11(15)16)6-5-9(14)7-13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=QBAAVJLPJXDWEY-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349855 SCANS=6828 52.707829 1685.312988 53.163059 1652.028076 56.05022 4554.304199 57.79213 2557.204834 60.08128 1884.439697 61.039341 1812.991943 69.070183 4005.345703 70.0737 2941.313965 72.081863 2114.150879 79.782158 1776.429199 83.085869 2523.149902 84.044609 2820.039551 84.081337 119876.609375 84.089043 4860.504395 85.065262 3209.871094 86.096848 16860.164062 87.044548 3609.932617 88.03968 7519.85498 92.553703 2556.785645 98.06028 6618.79248 102.05526 42048.28125 102.091438 2854.796387 103.058693 24105.130859 103.95594 2247.473389 106.050034 8489.522461 107.053146 2484.222168 110.592239 1961.95166 112.07634 2612.283691 112.11245 2569.78833 120.065582 4651.14502 121.068977 5564.579102 125.114937 2455.786133 126.082581 3942.357178 126.091393 51485.886719 126.127769 62738.042969 128.107025 19758.355469 128.143524 4989.333496 129.10231 56931.769531 129.111267 2156.200195 130.086227 86882.554688 142.763641 2053.839355 143.154205 5844.244629 144.065094 4957.709473 144.138123 19702.166016 145.068558 7105.069824 145.133423 6272.954102 147.112335 9046.080078 148.060287 9407.507812 149.063354 4333.183594 150.49437 2108.654785 153.101089 4301.339355 154.08606 3899.959717 154.122574 38473.132812 154.158554 2310.769287 162.075348 5818.30957 163.078873 7683.965332 168.940659 2264.574463 170.117065 19406.689453 171.121109 88830.601562 171.148895 110956.429688 172.096832 21137.570312 172.133026 5023.116699 172.169754 5423.192383 185.136292 7652.952148 189.122208 17992.273438 189.159531 89211.09375 195.149414 9934.469727 213.160431 11204.988281 213.194672 7536.075684 231.121658 7454.398438 231.142685 113326.5 231.169952 1014306.3125 231.203949 96756.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016349856 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-10(11(15)16)6-5-9(14)7-13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=QBAAVJLPJXDWEY-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349856 SCANS=6829 55.055161 23588.166016 56.050549 14304.452148 56.866119 4729.371094 57.791649 14141.608398 60.629471 4230.573242 69.070427 27200.207031 74.024406 39544.335938 82.065697 429075.6875 82.072853 7279.592285 84.081322 125025.46875 86.097 139746.296875 92.553726 19794.121094 98.096802 15890.87793 98.35804 5247.012695 99.092056 17700.880859 100.076057 292974.5 100.081062 5198.412598 101.059967 11238.561523 110.147659 5478.220215 117.10218 6126.16748 124.112259 14590.800781 127.087013 12901.979492 128.070602 2478096.5 128.090271 18995.046875 135.603287 6034.12207 142.08609 10136.916016 145.09697 85820.734375 146.069107 13205.845703 146.081009 405670.65625 146.092865 11712.862305 152.143234 16407.822266 163.106903 32286.722656 167.154251 34853.183594 168.123795 9970.305664 168.138077 204623.875 178.122101 7744.654297 185.165131 28978.308594 186.132385 12073.416992 186.148514 159129.328125 195.14859 7574.94043 196.132935 105976.367188 213.159439 728744.6875 213.180893 11886.260742 214.143341 69071.554688 231.121872 35237.523438 231.170013 5687813.5 231.207031 30326.734375 231.218048 35445.558594 232.876099 6604.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016349857 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-10(11(15)16)6-5-9(14)7-13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=QBAAVJLPJXDWEY-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349857 SCANS=6830 57.791519 7144.510742 60.045101 6982.493164 60.081451 4316.111816 61.89175 2432.565674 65.150871 2597.935791 65.210297 2530.876709 69.049057 2596.414062 69.070557 4405.089355 84.081337 394256.0 84.085693 4704.316895 85.065109 11413.025391 86.097099 23466.875 92.553726 15039.979492 97.825302 3138.291748 101.107582 5136.481445 102.092003 5313.806641 110.096046 3062.457764 112.075821 7219.073242 112.112297 20186.912109 126.091347 110578.875 126.127747 206983.8125 128.106888 14293.308594 128.143265 11650.947266 129.011063 3042.299316 129.0923 4200.75293 129.102203 192123.421875 129.109589 4327.518555 129.111923 7008.054688 130.086182 292055.53125 130.094162 5115.45166 133.998383 2957.07959 143.153885 24214.550781 144.138153 64369.816406 145.133835 5206.860352 146.098267 5656.398926 147.112457 31039.730469 153.102219 19406.841797 153.138489 4754.177246 154.086395 15361.117188 154.122513 19466.058594 171.11232 15371.644531 171.148865 287342.9375 172.096542 72027.664062 185.164261 5218.245605 187.180832 5153.723145 189.12326 66629.195312 189.159515 327105.75 195.148941 32076.675781 195.164902 5701.866699 197.801056 3541.779297 213.15921 30453.199219 213.176987 10967.707031 214.16246 4416.190918 231.122177 23760.185547 231.169998 3512432.5 231.207214 15392.438477 231.218155 21265.898438 231.232483 8580.84375 231.244522 6438.722168 END IONS BEGIN IONS TITLE=CCMSLIB00016349858 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-10(11(15)16)6-5-9(14)7-13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=QBAAVJLPJXDWEY-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349858 SCANS=6831 51.596439 2404.223877 55.05508 5996.671387 56.050362 3265.634766 57.79184 2622.0 57.865761 1695.818604 64.614769 2270.994385 65.061157 1974.686035 66.829483 1990.59668 67.84938 1985.475464 69.070557 14565.859375 74.024261 12458.207031 76.22522 1997.363403 82.061836 2556.908447 82.065689 118901.28125 84.08136 40466.484375 86.091927 2507.61377 86.097023 39274.5 88.171112 2189.861328 92.548927 4201.865723 92.553741 3308.984131 98.060463 3377.622559 98.096687 7234.191895 99.092033 4449.365234 100.069427 5588.086426 100.076057 115711.523438 101.059967 5189.101074 124.112244 4762.63623 127.087013 4005.506104 128.070587 683967.8125 128.090149 3517.030029 129.103256 2781.033691 142.085953 5129.174316 144.065475 4626.560547 145.068848 3808.35791 145.097061 26334.996094 146.080978 114251.054688 152.144089 3017.066895 162.076614 2317.086182 163.079132 2412.848877 163.107574 10771.297852 167.154358 14975.188477 168.138077 52427.75 174.128281 4886.200684 185.164627 17696.759766 186.148697 40134.867188 190.051392 2460.474365 195.148773 4688.165039 196.132797 59762.972656 213.159454 214902.09375 213.181061 2674.276123 214.143585 28238.039062 231.121368 8770.241211 231.131607 7309.574219 231.169968 1707860.375 231.20726 7981.93457 231.217819 9297.579102 231.24614 3877.024902 END IONS BEGIN IONS TITLE=CCMSLIB00016349859 PEPMASS=253.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC1CCCC1)C(=O)O INCHI=InChI=1S/C11H22N2O3/c12-10(11(15)16)6-5-9(14)7-13-8-3-1-2-4-8/h8-10,13-14H,1-7,12H2,(H,15,16)/t9?,10-/m0/s1 INCHIAUX=QBAAVJLPJXDWEY-AXDSSHIGSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349859 SCANS=6832 78.825821 1927.247681 86.030403 1985.315308 92.552521 19401.226562 96.075546 2064.113525 100.051353 2658.910156 102.639122 2130.036621 104.513283 2213.567871 122.056343 2689.89502 150.052536 81985.132812 166.070419 4912.558105 166.084686 5103.564453 167.077454 6180.550293 167.088654 9206.220703 168.062943 32033.042969 185.088104 3505.332764 189.134491 8165.194824 190.121216 2620.600586 193.19783 2348.999023 207.146225 18407.427734 209.160599 5028.047852 217.130829 22699.955078 218.115036 24727.271484 235.141144 697829.9375 236.124664 9515.111328 253.151871 1328727.25 253.206207 8894.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016349860 PEPMASS=213.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CCCC1 INCHI=InChI=1S/C12H24N2O/c1-11(15)13-9-5-2-6-10-14-12-7-3-4-8-12/h12,14H,2-10H2,1H3,(H,13,15) INCHIAUX=SQXBBPMRJMAWRJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349860 SCANS=6833 51.766869 570273.9375 53.29808 3021485.75 54.86496 611951.25 60.045219 1938786.875 60.286179 567421.8125 69.07048 9252307.0 72.045036 14618431.0 84.081444 823909.125 84.189293 677023.1875 86.089333 942806.4375 86.096977 70066360.0 86.101067 1306110.625 91.681618 630776.625 92.549301 4128635.5 92.55555 1243445.875 98.096764 985508.875 100.917557 674760.5 103.123062 2010833.0 115.191338 693141.625 124.193207 659873.5 128.10701 179867264.0 145.133392 134014216.0 154.146103 1505999.375 154.158875 31450856.0 154.169067 583283.3125 171.185669 1414234.125 183.799362 703864.75 213.116745 1304609.375 213.14119 2781082.75 213.153076 7934120.0 213.161987 3769896.0 213.195831 1124632448.0 213.229446 8223483.0 213.238007 8587887.0 213.250992 2630083.75 213.261795 1450501.75 223.068375 732471.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016349861 PEPMASS=213.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CCCC1 INCHI=InChI=1S/C12H24N2O/c1-11(15)13-9-5-2-6-10-14-12-7-3-4-8-12/h12,14H,2-10H2,1H3,(H,13,15) INCHIAUX=SQXBBPMRJMAWRJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349861 SCANS=6834 51.46722 379997.21875 53.298119 2116356.5 56.050732 420948.46875 58.973042 381673.71875 60.045238 1317707.75 68.763908 390735.53125 69.070541 5317010.5 69.253517 417936.40625 70.151512 455949.46875 72.045082 9941283.0 86.089317 680867.875 86.09697 49645764.0 92.550247 1954873.125 98.097069 760040.375 103.123283 1834673.375 128.10701 125570128.0 145.124344 1404037.25 145.133392 93805328.0 154.158905 18593052.0 167.744781 522562.8125 171.185593 1097581.875 180.858871 519152.40625 213.116821 677016.0 213.141068 1813334.0 213.153442 5259017.5 213.163086 5174424.5 213.195831 808314368.0 213.22995 3835186.0 213.238464 5809057.0 213.250031 1610891.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349862 PEPMASS=213.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CCCC1 INCHI=InChI=1S/C12H24N2O/c1-11(15)13-9-5-2-6-10-14-12-7-3-4-8-12/h12,14H,2-10H2,1H3,(H,13,15) INCHIAUX=SQXBBPMRJMAWRJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349862 SCANS=6835 53.147079 403141.8125 53.29805 1887348.25 60.045269 1471068.5 69.07061 6792298.0 72.045059 7410250.0 77.941788 416837.90625 86.096977 44155388.0 86.101044 754160.875 92.548782 1024325.5625 96.530693 449803.0625 98.096977 554838.25 102.839859 617774.8125 103.123207 1335227.375 128.107025 119444016.0 145.133423 92539304.0 154.15889 17232776.0 154.168289 306458.78125 169.306732 519248.15625 174.517395 489784.75 211.716721 531859.375 213.105209 644181.125 213.153015 5771477.5 213.162247 3666579.75 213.195862 830299776.0 213.229675 5472015.0 213.238113 5983434.5 213.250687 2172591.5 213.274841 795786.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349863 PEPMASS=235.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC1CCCC1 INCHI=InChI=1S/C12H24N2O/c1-11(15)13-9-5-2-6-10-14-12-7-3-4-8-12/h12,14H,2-10H2,1H3,(H,13,15) INCHIAUX=SQXBBPMRJMAWRJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349863 SCANS=6836 50.454971 1418.99231 51.527481 1456.040649 52.415951 1634.681152 53.672859 1563.120483 53.902241 1569.841431 58.322281 1438.921021 67.526878 1754.569824 69.070511 5933.539551 84.081299 3795.451172 86.096733 2193.622314 89.088173 2156.067871 91.05471 32707.46875 92.54805 3662.606689 92.554337 5845.147461 98.09684 202256.078125 98.10257 2807.757568 120.056702 5034.302246 120.080597 4255.117676 121.064774 21572.498047 133.178589 2002.811035 135.043854 15468.178711 138.067398 4934.387207 146.096252 3624.621094 149.059494 14983.587891 150.067688 11807.897461 150.570557 2261.663574 151.07515 61129.074219 166.08371 7023.863281 167.089249 7115.536621 192.612198 9543.811523 206.154861 2791.528564 217.13588 2310.1604 234.14859 39808.652344 235.115448 2385.996094 235.153305 30841.742188 235.177933 352434.9375 235.196518 4205.314453 235.203354 3084.513672 236.164352 32847.710938 245.523346 2536.57666 END IONS BEGIN IONS TITLE=CCMSLIB00016349864 PEPMASS=216.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C10H17NO4/c1-7(12)15-6-9(10(13)14)11-8-4-2-3-5-8/h8-9,11H,2-6H2,1H3,(H,13,14)/t9-/m0/s1 INCHIAUX=XNEWFPKBAHMPAG-VIFPVBQESA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349864 SCANS=6837 54.029991 52274.554688 56.642429 44653.304688 59.64106 51690.203125 60.045139 630982.375 69.070587 1570915.875 70.029297 171229.421875 71.968239 47836.519531 73.577843 43549.605469 80.921967 55988.703125 82.351967 43261.964844 84.044952 73686.84375 86.097137 61897.691406 88.039803 12172674.0 92.549301 120064.570312 92.554283 84240.046875 102.05529 1233917.875 103.331917 44534.910156 106.050117 7372438.5 110.096748 321753.3125 128.106918 112889.375 130.049805 2849116.25 131.033768 2386492.75 133.472153 57206.570312 138.091141 265415.71875 148.060196 8159113.5 156.101715 18057384.0 162.548065 59914.550781 170.117233 1315437.5 174.100632 33698.257812 174.112122 1500345.375 216.122711 21446880.0 229.666428 54821.878906 238.696136 50431.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349865 PEPMASS=218.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC1CCCC1 INCHI=InChI=1S/C15H23N/c1-15(2,16-14-10-6-7-11-14)12-13-8-4-3-5-9-13/h3-5,8-9,14,16H,6-7,10-12H2,1-2H3 INCHIAUX=WXINIMZBSHNROJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349865 SCANS=6838 54.54631 2590.096924 55.054729 10255.024414 65.519989 1999.067139 69.070374 2265.03418 73.065468 47958.039062 74.139389 1813.371582 75.908401 2128.724854 83.086037 26108.824219 86.088562 2006.335327 86.097 87957.710938 87.080994 5330.506836 91.054733 392375.875 91.059502 5224.484863 92.553627 7373.539551 94.6036 2072.661865 98.096977 2655.062012 100.112503 55628.734375 102.287018 2237.786377 105.070511 2916.216797 111.064636 2103.320312 119.07756 6394.692383 119.085693 555956.8125 120.080978 11448.530273 126.128777 3727.458008 129.127365 65200.195312 132.080734 73063.242188 133.101151 43074.949219 134.097137 4690.169922 136.111954 96164.921875 144.138855 5253.492188 145.142517 7379.923828 150.073593 2913.076416 150.091293 81790.132812 150.129227 9976.229492 167.636795 2355.888184 172.097412 2417.633545 201.166214 3796.658447 218.110947 4648.388184 218.135437 27757.933594 218.157974 226823.59375 218.171982 137372.109375 218.194 1651130.875 233.913132 2547.272705 END IONS BEGIN IONS TITLE=CCMSLIB00016349866 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNC1CCCC1)c1ccccc1 INCHI=InChI=1S/C13H19NO/c15-13(11-6-2-1-3-7-11)10-14-12-8-4-5-9-12/h1-3,6-7,12-15H,4-5,8-10H2 INCHIAUX=WODOFTMSPYLIFH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349866 SCANS=6839 51.023869 380711.21875 69.06678 481474.15625 69.070557 12021437.0 69.773148 334264.09375 73.30864 380199.875 77.039513 823208.1875 80.443001 453197.09375 84.081886 294079.1875 91.055008 1354759.375 92.551781 454851.0 93.070557 1472126.125 103.054482 5718753.0 118.06575 460299.9375 120.053146 441884.71875 120.058159 916078.4375 120.062851 3421237.5 120.08091 490750432.0 120.094833 2472671.0 120.098991 2875353.75 120.118187 471474.03125 188.078293 594477.8125 188.098312 1248391.125 188.107925 4258077.0 188.115021 3306039.5 188.143188 564202816.0 188.171066 2702888.0 188.178421 3828584.0 188.188538 1442576.875 188.21106 477832.625 188.215927 509719.28125 206.113297 1315532.375 206.121857 712098.6875 206.153687 181684096.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349867 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNC1CCCC1)c1ccccc1 INCHI=InChI=1S/C13H19NO/c15-13(11-6-2-1-3-7-11)10-14-12-8-4-5-9-12/h1-3,6-7,12-15H,4-5,8-10H2 INCHIAUX=WODOFTMSPYLIFH-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349867 SCANS=6840 51.538021 119145.976562 60.662258 111274.890625 67.153 110429.59375 69.070587 2570894.5 69.074074 221429.984375 77.039383 244069.734375 91.054909 272847.125 92.552551 145176.25 93.070396 536427.125 95.305496 131828.84375 103.054413 1142319.625 120.047256 165561.40625 120.063011 826360.8125 120.080933 123444464.0 120.099167 783256.6875 120.103607 192230.984375 127.013657 128648.546875 188.09819 325389.625 188.108246 1138586.75 188.115128 993296.5625 188.143219 148347968.0 188.171219 628752.5 188.178604 1029613.625 188.18869 356993.71875 206.153732 48860732.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349868 PEPMASS=210.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC1CCCC1 INCHI=InChI=1S/C7H16NO4P/c9-13(10,11)12-6-5-8-7-3-1-2-4-7/h7-8H,1-6H2,(H2,9,10,11) INCHIAUX=XYYSDNMJDUROAF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349868 SCANS=6841 51.324268 1614.923096 69.070709 8809.173828 79.857422 1953.035767 80.549271 1849.37207 82.495796 2431.283936 92.551086 6684.646484 94.41214 1885.616821 110.070808 2812.67334 112.096367 9419.59668 112.112343 1227835.75 112.128708 7794.344238 117.525223 2078.735352 123.044563 2862.269775 147.356232 1990.488647 151.038666 2591.189453 151.075043 26349.544922 152.079193 10781.185547 164.081665 5300.324707 164.107224 5410.759766 165.054443 7787.243652 177.059097 3221.492676 192.082718 17621.595703 192.101929 6288.993652 210.088745 372221.09375 210.109848 16655.148438 210.130142 4671.976074 210.148346 7246.437988 210.221695 2288.715576 END IONS BEGIN IONS TITLE=CCMSLIB00016349869 PEPMASS=210.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC1CCCC1 INCHI=InChI=1S/C7H16NO4P/c9-13(10,11)12-6-5-8-7-3-1-2-4-7/h7-8H,1-6H2,(H2,9,10,11) INCHIAUX=XYYSDNMJDUROAF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349869 SCANS=6842 51.492748 40440.039062 54.28117 44258.328125 58.893688 47354.75 59.47097 45480.742188 69.070641 440190.3125 70.311287 45920.367188 92.549088 91295.671875 92.554062 101442.539062 112.087227 77141.757812 112.096161 401482.6875 112.099403 368502.53125 112.112312 62992012.0 112.124901 306260.9375 112.128593 470267.5625 142.02652 93941.828125 164.082077 67573.632812 177.948044 71583.40625 210.088669 18351210.0 210.130066 148848.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016349870 PEPMASS=232.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC1CCCC1 INCHI=InChI=1S/C7H16NO4P/c9-13(10,11)12-6-5-8-7-3-1-2-4-7/h7-8H,1-6H2,(H2,9,10,11) INCHIAUX=XYYSDNMJDUROAF-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349870 SCANS=6843 56.300621 30849.716797 61.143169 34828.171875 69.070679 141491.625 92.553833 203968.59375 112.096268 144833.171875 112.112297 23072334.0 112.124687 114013.0 112.128647 171085.21875 113.933746 41060.523438 120.948059 160372.40625 120.966209 21096978.0 120.984222 167394.078125 134.093964 172620.5 138.976486 423059.90625 161.992935 59375.277344 232.070526 4829290.0 235.877289 47734.773438 246.103149 39439.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016349871 PEPMASS=254.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC1CCCC1 INCHI=InChI=1S/C8H16NO6P/c10-8(11)7(5-15-16(12,13)14)9-6-3-1-2-4-6/h6-7,9H,1-5H2,(H,10,11)(H2,12,13,14)/t7-/m0/s1 INCHIAUX=FXKDCYCWFSOHGQ-ZETCQYMHSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349871 SCANS=6844 50.918869 7152.927246 51.099812 6942.273438 66.546417 7979.701172 68.279709 7082.919434 69.070557 123024.992188 70.029427 34180.832031 88.039841 1720746.375 92.550301 12520.708984 110.096687 115191.617188 112.112381 10827.604492 138.091415 101287.257812 156.045258 14540.414062 156.060272 15304.020508 156.067551 24749.322266 156.075195 72170.4375 156.08075 45463.433594 156.101822 10167654.0 156.123032 61847.820312 156.12854 69025.460938 156.135788 26922.263672 186.01593 36011.753906 208.07312 32273.888672 208.095078 10436.68457 236.155609 17793.869141 254.078415 1711272.125 254.134125 10979.59082 254.165237 11781.172852 254.188721 19775.685547 END IONS BEGIN IONS TITLE=CCMSLIB00016349872 PEPMASS=276.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC1CCCC1 INCHI=InChI=1S/C8H16NO6P/c10-8(11)7(5-15-16(12,13)14)9-6-3-1-2-4-6/h6-7,9H,1-5H2,(H,10,11)(H2,12,13,14)/t7-/m0/s1 INCHIAUX=FXKDCYCWFSOHGQ-ZETCQYMHSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:2832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349872 SCANS=6845 78.6231 1995.315308 85.076302 1768.299805 88.039772 2506.327637 91.054787 10061.407227 92.551018 3207.151123 105.069992 2434.642578 120.966179 47187.113281 125.308296 1819.216309 134.095108 5936.686523 154.074951 1748.87207 156.10173 9497.642578 165.931335 2372.708984 174.127197 3599.577393 178.083786 108674.953125 178.106995 3548.516846 188.645462 2290.711426 223.096878 2266.736328 230.137573 6390.230469 245.650803 2443.72998 258.222107 2630.62085 276.06012 11799.305664 276.087189 2702.987549 276.267487 4788.450684 END IONS BEGIN IONS TITLE=CCMSLIB00016349873 PEPMASS=268.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H18NO6P/c1-6(16-17(13,14)15)8(9(11)12)10-7-4-2-3-5-7/h6-8,10H,2-5H2,1H3,(H,11,12)(H2,13,14,15)/t6-,8+/m1/s1 INCHIAUX=WWYHXNWDDZEJRI-SVRRBLITSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:2779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349873 SCANS=6846 56.0476 118932.007812 56.05035 2695294.25 57.034481 92000.8125 58.06604 130325.109375 62.19371 108701.984375 65.348907 82242.03125 67.055077 94569.492188 69.070534 1476710.125 69.073997 118872.671875 73.607712 87326.273438 84.045036 1159022.75 92.552902 470882.75 96.080978 103471.101562 102.055313 18489852.0 124.103287 118611.554688 124.112198 2942172.0 124.11927 58134.027344 126.127876 145845.171875 152.106857 5264965.0 152.119492 132724.15625 154.875961 100724.335938 170.061005 239104.765625 170.086731 984939.8125 170.117355 158219488.0 170.147949 1000249.25 170.181671 183272.46875 222.088654 193309.75 262.905029 113827.820312 268.094086 15062884.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349874 PEPMASS=290.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H18NO6P/c1-6(16-17(13,14)15)8(9(11)12)10-7-4-2-3-5-7/h6-8,10H,2-5H2,1H3,(H,11,12)(H2,13,14,15)/t6-,8+/m1/s1 INCHIAUX=WWYHXNWDDZEJRI-SVRRBLITSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:2796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349874 SCANS=6847 56.05024 4173.600098 62.533421 2027.827271 69.070709 4455.879395 79.13311 2550.905029 85.631264 2104.128418 91.054764 7417.166016 92.550697 4161.430664 102.048363 2863.199463 102.055267 42362.179688 105.06971 2623.991699 120.966209 127608.117188 120.975113 3294.798584 124.11187 5735.052246 126.127487 10526.640625 136.109604 180369.859375 136.117722 2247.642578 138.976562 3664.162354 148.109436 54352.8125 152.106949 10246.62207 154.11998 6685.851562 164.104553 17105.552734 166.120071 92775.015625 169.085495 2908.010498 170.096252 3309.637207 170.117325 268183.78125 192.062744 16462.880859 192.071518 6991.55127 192.099289 2098131.5 192.135193 15084.457031 210.109451 7638.622559 227.139603 2927.009521 290.075867 261815.359375 290.158691 2851.118164 290.248566 3451.914551 290.282593 6095.942871 END IONS BEGIN IONS TITLE=CCMSLIB00016349875 PEPMASS=330.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC1CCCC1 INCHI=InChI=1S/C14H20NO6P/c16-14(17)13(15-11-3-1-2-4-11)9-10-5-7-12(8-6-10)21-22(18,19)20/h5-8,11,13,15H,1-4,9H2,(H,16,17)(H2,18,19,20)/t13-/m0/s1 INCHIAUX=VBUVLWBHLNOEMS-ZDUSSCGKSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349875 SCANS=6848 50.14716 2127.86499 50.960529 1868.445679 62.447559 2134.496094 92.550758 3050.440674 100.694687 2304.136719 102.055206 2314.525391 118.065331 3870.925781 184.510071 1910.934082 199.015732 16395.4375 208.953064 12109.155273 216.04187 172032.78125 217.025742 5333.569824 226.964066 3916.495117 227.009903 2193.771484 234.051285 3574.948242 245.020416 8850.553711 262.047394 27430.451172 270.954102 3674.179688 280.058044 5275.664551 284.102112 13651.735352 312.963745 7950.277344 330.109589 42152.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016349876 PEPMASS=330.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC1CCCC1 INCHI=InChI=1S/C14H20NO6P/c16-14(17)13(15-11-3-1-2-4-11)9-10-5-7-12(8-6-10)21-22(18,19)20/h5-8,11,13,15H,1-4,9H2,(H,16,17)(H2,18,19,20)/t13-/m0/s1 INCHIAUX=VBUVLWBHLNOEMS-ZDUSSCGKSA-N PUBMED=Cyclopentanone_Amine_batch3_P3_E1.mzML:scan:2761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349876 SCANS=6849 52.834068 1875.875244 54.00948 1986.634888 55.699699 1679.12561 65.971519 2015.845093 69.070709 3774.98999 92.553833 4707.930664 118.065247 18630.392578 123.866989 2101.016113 136.075165 6184.989746 199.015198 70829.617188 203.009888 9429.610352 216.041794 612849.625 217.025925 21781.851562 227.009888 9698.083984 234.0522 18555.679688 245.020828 38695.464844 262.047028 124183.03125 262.075348 4993.466309 263.030853 4722.293945 280.058258 27181.753906 284.104187 36557.242188 330.109375 185882.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349877 PEPMASS=506.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C27H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27-30-25-24(26(35)31-27)29-20-32(25)23-18-21(34)22(19-33)36-23/h20-23,33-34H,2-19H2,1H3,(H2,28,30,31,35)/t21-,22+,23+/m0/s1 INCHIAUX=WQGFVLDTWCKHPD-YTFSRNRJSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349877 SCANS=6850 52.075691 4447.675293 56.263161 25440.498047 56.715118 4074.506348 57.070591 10420.509766 60.86758 5630.151855 67.731842 4985.619629 69.070236 4491.841309 71.086189 13943.758789 85.101807 8983.652344 95.586647 4891.876465 97.578079 23680.980469 99.044342 6694.257324 100.137573 6135.375 117.054581 19374.970703 124.087013 18083.078125 126.102333 5818.001953 128.045303 25314.894531 129.48996 5380.244629 135.030579 6524.194824 136.061539 31299.730469 136.085434 5834.244141 137.04541 30083.773438 148.798096 4977.383789 152.056549 703548.625 153.040436 90254.078125 154.024155 5886.99707 231.18309 5942.088867 269.143127 41090.179688 270.145813 10179.890625 279.092743 6403.897949 360.337921 6027.102051 361.340302 21308.125 362.344086 9340.998047 363.34079 6331.637207 373.295044 86727.0 374.327209 1711466.25 374.425873 7755.221191 386.647339 7997.184082 390.185852 28259.496094 390.217499 92479.234375 390.23819 82643.320312 390.322113 12585384.0 390.405945 56941.507812 390.428009 92127.1875 390.457397 29601.822266 390.487274 16050.701172 391.322388 6130.678223 459.267334 6128.362305 506.369385 477509.75 506.428253 10794.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016349878 PEPMASS=506.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C27H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27-30-25-24(26(35)31-27)29-20-32(25)23-18-21(34)22(19-33)36-23/h20-23,33-34H,2-19H2,1H3,(H2,28,30,31,35)/t21-,22+,23+/m0/s1 INCHIAUX=WQGFVLDTWCKHPD-YTFSRNRJSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349878 SCANS=6851 51.31411 6069.189453 57.070599 17630.265625 57.5854 6786.694336 70.673508 7751.95459 71.086212 17313.4375 72.70903 7286.666504 79.332024 8518.495117 85.10157 14812.356445 92.552269 28871.255859 97.577843 29481.96875 97.58387 13863.136719 117.054771 19355.697266 128.045502 26353.896484 135.03093 30640.390625 137.045502 50207.484375 152.056488 1074241.25 153.040543 121922.09375 154.580399 8480.837891 249.559586 8908.836914 373.295013 139788.875 386.637177 23349.230469 390.158844 21178.402344 390.18512 42442.386719 390.217651 120988.679688 390.238342 119886.398438 390.321899 17139766.0 390.405579 66943.1875 390.427917 126302.710938 390.457581 37637.929688 391.309021 9301.342773 394.061005 25408.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016349879 PEPMASS=528.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Heptadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C27H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27-30-25-24(26(35)31-27)29-20-32(25)23-18-21(34)22(19-33)36-23/h20-23,33-34H,2-19H2,1H3,(H2,28,30,31,35)/t21-,22+,23+/m0/s1 INCHIAUX=WQGFVLDTWCKHPD-YTFSRNRJSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349879 SCANS=6852 55.011848 2279.335938 55.208858 2395.553711 58.705151 16754.083984 60.092628 2235.697998 74.11161 2613.754639 74.148956 2559.555176 92.550697 4177.664551 93.148323 2632.94458 116.233093 3218.33667 124.010834 2950.695312 160.858398 3110.563721 221.497192 2795.319092 246.206161 2986.256592 255.108078 3157.392334 279.390381 2807.136963 412.303955 826963.6875 528.351379 282688.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349880 PEPMASS=392.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-23-21(24(27)28)18-17-19-22(23)26/h17-19,25-26H,2-16,20H2,1H3,(H,27,28) INCHIAUX=CPJGSERUQUDRFC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349880 SCANS=6853 55.055019 10134.732422 57.070831 66797.492188 69.070587 20626.298828 70.065819 8702.782227 71.082893 8696.838867 71.086281 81970.890625 82.711761 5709.998535 83.085999 24641.722656 85.101768 60526.839844 91.05452 6237.702148 92.551933 29035.029297 93.574158 8762.102539 95.085892 8483.702148 97.101486 26968.203125 98.076851 12956.666992 106.065399 134778.8125 107.068657 49156.417969 110.060478 41948.941406 113.081741 8041.160645 113.107719 79896.257812 114.001122 15351.289062 114.037529 7031.679199 114.10318 8779.174805 114.110931 21544.291016 118.065292 8894.035156 120.021049 6472.770508 122.060226 139495.59375 122.070488 16343.979492 124.075943 26484.115234 124.08696 85843.953125 125.090111 17556.615234 133.064941 17280.933594 134.059952 321540.5 135.11647 9939.685547 136.0392 1916604.625 136.074768 40860.078125 138.05455 69863.804688 145.064758 9647.567383 146.059982 150061.609375 148.075958 33114.472656 148.111969 385494.40625 150.042648 7265.636719 150.054886 276751.0625 150.091415 12216.041992 154.036972 14932.292969 154.049698 343527.34375 157.06427 10518.882812 160.04248 42598.1875 160.075577 140636.78125 161.046036 14099.953125 161.059708 7309.240723 162.055008 14384.003906 163.062424 7651.257324 164.052551 14609.670898 164.07045 22452.423828 174.054916 56822.875 174.091019 25965.556641 175.058319 28362.121094 178.08577 15144.207031 188.107498 10944.292969 192.047226 62485.589844 192.099655 6802.174805 193.050797 28190.5 202.122711 9074.811523 211.071625 7364.777832 220.169891 19173.462891 269.142883 92230.164062 279.093079 10599.543945 344.292664 35500.453125 346.30838 17912.265625 348.325043 13160.84375 351.11911 21235.476562 356.202972 18788.474609 356.294189 2835689.25 374.206482 31246.990234 374.225677 23286.365234 374.304749 4543118.0 374.383484 23499.527344 374.403625 30759.777344 374.43222 13423.947266 392.171173 105931.773438 392.2117 15600.996094 392.315094 4904196.5 392.373444 45251.757812 392.396881 31205.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016349881 PEPMASS=392.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-23-21(24(27)28)18-17-19-22(23)26/h17-19,25-26H,2-16,20H2,1H3,(H,27,28) INCHIAUX=CPJGSERUQUDRFC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349881 SCANS=6854 52.0937 2158.208984 53.497169 2049.202148 55.02536 2430.2229 57.070789 15385.276367 60.95055 2820.861084 66.464272 2602.32666 69.07058 7396.680664 69.552437 2302.064209 71.086349 13827.654297 83.08596 5210.423828 85.10186 15048.079102 88.556633 2917.2854 92.551453 13693.999023 93.574516 3337.576416 97.101669 6668.431152 106.065804 4168.111328 110.060379 8766.761719 122.060127 30407.328125 124.075851 10297.320312 124.087044 17085.578125 134.060028 69810.945312 135.116684 12872.423828 136.0392 426722.6875 136.075195 24008.763672 136.900375 2805.424316 138.054642 20827.337891 146.05986 31799.503906 147.338272 2846.237549 148.075455 4644.191406 148.111862 14316.246094 150.054977 62549.613281 150.09111 27626.607422 154.049683 79195.625 154.814041 2901.107422 160.075363 30862.095703 164.070618 5013.078125 174.091629 4882.856445 178.0849 3685.898193 206.152054 3149.941895 207.161057 7944.912109 208.16861 12664.6875 220.169098 35610.800781 269.142273 27641.242188 288.231171 6926.886719 290.242737 2889.605713 307.246735 2917.4646 344.294617 8168.541504 346.307861 4005.241943 356.294159 644105.0 356.327087 11074.376953 374.30426 1052053.5 374.339935 39571.515625 392.164032 7139.339355 392.313751 1145319.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349882 PEPMASS=506.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C27H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-22-26(30-19-29-25)32(20-31-22)27-24(35)23(34)21(18-33)36-27/h19-21,23-24,27,33-35H,2-18H2,1H3,(H,28,29,30)/t21-,23-,24-,27-/m1/s1 INCHIAUX=JJGQKYGMVOQBAG-VBHAUSMQSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349882 SCANS=6855 52.075691 4447.675293 56.263161 25440.498047 56.715118 4074.506348 57.070591 10420.509766 60.86758 5630.151855 67.731842 4985.619629 69.070236 4491.841309 71.086189 13943.758789 85.101807 8983.652344 95.586647 4891.876465 97.578079 23680.980469 99.044342 6694.257324 100.137573 6135.375 117.054581 19374.970703 124.087013 18083.078125 126.102333 5818.001953 128.045303 25314.894531 129.48996 5380.244629 135.030579 6524.194824 136.061539 31299.730469 136.085434 5834.244141 137.04541 30083.773438 148.798096 4977.383789 152.056549 703548.625 153.040436 90254.078125 154.024155 5886.99707 231.18309 5942.088867 269.143127 41090.179688 270.145813 10179.890625 279.092743 6403.897949 360.337921 6027.102051 361.340302 21308.125 362.344086 9340.998047 363.34079 6331.637207 373.295044 86727.0 374.327209 1711466.25 374.425873 7755.221191 386.647339 7997.184082 390.185852 28259.496094 390.217499 92479.234375 390.23819 82643.320312 390.322113 12585384.0 390.405945 56941.507812 390.428009 92127.1875 390.457397 29601.822266 390.487274 16050.701172 391.322388 6130.678223 459.267334 6128.362305 506.369385 477509.75 506.428253 10794.639648 END IONS BEGIN IONS TITLE=CCMSLIB00016349883 PEPMASS=506.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C27H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-22-26(30-19-29-25)32(20-31-22)27-24(35)23(34)21(18-33)36-27/h19-21,23-24,27,33-35H,2-18H2,1H3,(H,28,29,30)/t21-,23-,24-,27-/m1/s1 INCHIAUX=JJGQKYGMVOQBAG-VBHAUSMQSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349883 SCANS=6856 51.31411 6069.189453 57.070599 17630.265625 57.5854 6786.694336 70.673508 7751.95459 71.086212 17313.4375 72.70903 7286.666504 79.332024 8518.495117 85.10157 14812.356445 92.552269 28871.255859 97.577843 29481.96875 97.58387 13863.136719 117.054771 19355.697266 128.045502 26353.896484 135.03093 30640.390625 137.045502 50207.484375 152.056488 1074241.25 153.040543 121922.09375 154.580399 8480.837891 249.559586 8908.836914 373.295013 139788.875 386.637177 23349.230469 390.158844 21178.402344 390.18512 42442.386719 390.217651 120988.679688 390.238342 119886.398438 390.321899 17139766.0 390.405579 66943.1875 390.427917 126302.710938 390.457581 37637.929688 391.309021 9301.342773 394.061005 25408.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016349884 PEPMASS=528.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Heptadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C27H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-25-22-26(30-19-29-25)32(20-31-22)27-24(35)23(34)21(18-33)36-27/h19-21,23-24,27,33-35H,2-18H2,1H3,(H,28,29,30)/t21-,23-,24-,27-/m1/s1 INCHIAUX=JJGQKYGMVOQBAG-VBHAUSMQSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349884 SCANS=6857 55.011848 2279.335938 55.208858 2395.553711 58.705151 16754.083984 60.092628 2235.697998 74.11161 2613.754639 74.148956 2559.555176 92.550697 4177.664551 93.148323 2632.94458 116.233093 3218.33667 124.010834 2950.695312 160.858398 3110.563721 221.497192 2795.319092 246.206161 2986.256592 255.108078 3157.392334 279.390381 2807.136963 412.303955 826963.6875 528.351379 282688.875 END IONS BEGIN IONS TITLE=CCMSLIB00016349885 PEPMASS=348.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-22-17-19-23(25)20-18-22/h17-20,24-25H,2-16,21H2,1H3 INCHIAUX=GJGGAIMIUCNYJN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:4658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349885 SCANS=6858 50.202801 1731.491699 57.07056 4901.074707 68.294647 1899.188477 71.086098 4917.814453 85.101608 5462.084961 88.406853 1878.366943 92.552628 11113.932617 101.071274 2554.691406 104.259773 1944.828247 110.060341 78079.3125 110.067451 1566.052856 135.116348 10304.804688 136.061737 18839.988281 136.119934 4507.091309 138.234512 2078.533447 161.609421 2288.927246 277.215698 3736.179688 295.225952 8229.240234 341.349396 2375.866211 348.325317 206681.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349886 PEPMASS=588.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C33H53N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34-26(25-22-19-18-20-23-25)29(37)35-27-30(38)36-28(32(39)40)33(2,3)41-31(27)36/h18-20,22-23,26-28,31,34H,4-17,21,24H2,1-3H3,(H,35,37)(H,39,40)/t26-,27-,28+,31-/m1/s1 INCHIAUX=JZNIBRCTSRIJFE-FATKCUQPSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349886 SCANS=6859 51.980492 14305.325195 57.070499 62652.972656 65.371841 36734.105469 65.375542 431284.65625 68.764679 15964.371094 70.065536 55504.703125 71.086288 105696.78125 74.006104 16664.960938 79.054764 32532.664062 85.10186 100789.585938 86.080452 45884.164062 87.12207 14158.227539 91.054657 184721.28125 92.55368 16384.791016 96.044838 13885.194336 106.065361 937994.125 106.072159 23613.984375 113.993179 18900.964844 114.000977 384410.96875 114.037048 65233.667969 114.054703 21473.259766 116.070976 17535.927734 117.571243 14167.294922 118.065178 238574.765625 119.049011 14252.761719 120.080788 285328.125 121.010597 65132.914062 124.086647 32722.380859 128.052658 21352.621094 128.070099 29970.986328 130.064957 22797.40625 132.080902 19585.058594 137.041489 19816.716797 137.070343 55797.589844 139.085922 19365.390625 146.059647 160225.53125 147.025848 60266.742188 147.092072 17704.828125 159.112595 54685.804688 160.032425 16819.265625 160.042404 433386.25 162.036209 43602.621094 164.052475 480653.78125 165.065598 216323.8125 174.054718 1211286.625 174.066589 17850.224609 175.020554 17992.869141 178.030991 25082.380859 181.011368 13951.557617 187.05423 28226.771484 190.031723 57453.414062 192.047424 940133.8125 192.060944 17922.046875 193.059982 80268.53125 200.106598 20643.859375 206.050278 29099.921875 211.070999 175119.296875 218.026382 60905.121094 231.093903 17318.636719 236.037231 37719.261719 254.284653 42614.535156 256.299316 2119840.5 259.089447 84518.460938 269.142365 53854.398438 279.09024 14258.349609 289.101044 28909.007812 305.093292 85351.109375 333.088806 30783.789062 344.166809 28321.894531 344.217743 58576.765625 344.243256 169088.0 344.330444 26124460.0 344.398895 119559.21875 344.417999 154399.453125 344.443451 68622.273438 345.333588 56942.707031 372.326935 49341.675781 399.336304 15590.570312 588.186035 49802.078125 588.381653 7314236.0 589.387634 26665.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016349887 PEPMASS=588.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C33H53N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-34-26(25-22-19-18-20-23-25)29(37)35-27-30(38)36-28(32(39)40)33(2,3)41-31(27)36/h18-20,22-23,26-28,31,34H,4-17,21,24H2,1-3H3,(H,35,37)(H,39,40)/t26-,27-,28+,31-/m1/s1 INCHIAUX=JZNIBRCTSRIJFE-FATKCUQPSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349887 SCANS=6860 57.07082 42922.625 65.37178 22326.876953 65.375603 203931.125 66.144127 4043.80249 70.065788 31540.230469 71.049454 5761.036621 71.086304 44808.84375 74.006317 8185.170898 77.574303 4160.519531 78.929207 4905.723145 79.054657 17214.755859 85.101669 43570.863281 86.080627 23420.457031 87.026573 5861.883789 91.054718 104011.773438 92.550888 6120.072266 96.044472 7999.217773 106.065376 462226.90625 106.07151 7045.219727 114.000969 201517.171875 114.037163 35051.777344 114.054916 8322.77832 116.070953 4909.647949 118.057289 4359.654785 118.065193 117811.703125 119.04924 10208.542969 120.080902 137642.390625 121.010857 30756.335938 122.059967 10625.5625 128.052902 6676.058105 128.070663 10772.370117 130.064774 13273.791016 132.080948 13017.763672 134.059616 6720.224121 137.041687 10373.795898 137.07048 31735.439453 145.075623 7624.209961 146.05986 65916.890625 147.02597 23586.046875 147.092194 7635.064453 149.042648 5286.17334 150.036728 4827.196289 158.060547 6697.175781 160.04248 201853.640625 160.055725 8317.78418 162.036743 17004.78125 164.052521 235727.4375 164.066605 7255.713379 165.065689 102125.109375 167.081375 7506.443848 169.041901 8770.357422 173.070557 6436.97998 174.054718 621396.1875 174.086472 5748.000977 178.031403 9932.185547 183.076263 9916.533203 187.053421 18421.082031 190.031982 20493.201172 192.04744 460109.90625 193.060684 44148.703125 197.037064 6431.104492 198.744522 5273.895996 200.106705 7945.321777 205.04245 7196.966309 206.050919 17682.404297 211.070969 83352.445312 218.02565 26595.871094 231.093704 11361.337891 236.035339 6118.098633 239.240982 5547.586426 254.283783 21527.646484 256.299347 1042870.125 259.089355 53504.894531 261.104797 12711.694336 287.084534 13789.412109 289.100281 15071.598633 305.09491 40486.691406 333.088715 8592.195312 344.168365 13554.65918 344.218231 30117.587891 344.243622 83704.890625 344.262085 82348.570312 344.330536 12195239.0 344.39917 46069.53125 344.418732 78290.71875 344.44339 26953.136719 344.49527 4015.724854 344.514557 8493.764648 345.332977 15433.055664 372.326019 17285.085938 381.886108 5600.023438 389.352997 7308.625 588.186157 24109.716797 588.228394 15282.927734 588.381836 3580588.75 588.537354 21564.726562 588.575073 26628.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016349888 PEPMASS=362.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C24H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24(26-2)21-19-23/h18-21,25H,3-17,22H2,1-2H3 INCHIAUX=BHLSCCZLACIGFJ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349888 SCANS=6861 53.606392 20299.242188 54.796612 21510.732422 54.90786 19340.615234 55.724861 19121.517578 55.86607 24830.876953 57.06855 27562.328125 57.070759 316314.65625 62.411621 19578.917969 64.447968 20892.003906 66.432838 25297.523438 67.156509 20058.972656 71.086273 354038.8125 71.181252 22869.474609 85.101822 272209.90625 90.583199 50308.234375 92.551521 144500.703125 93.319298 26101.804688 106.065109 45508.070312 107.049103 57580.695312 108.044403 152470.359375 109.052498 974916.6875 110.060303 387330.5625 120.043938 29757.587891 122.060181 372060.75 123.068001 2221553.25 124.07576 6483196.0 134.060089 27774.060547 136.075439 183341.515625 137.079056 51937.917969 148.075241 41296.929688 167.795288 30657.21875 205.14183 31450.115234 206.144943 37609.417969 213.536713 23808.257812 219.057083 74629.75 220.187195 26805.869141 316.299713 93722.34375 338.194153 25680.693359 344.29425 453904.8125 347.318176 63031.398438 362.246216 197711.609375 362.307007 1075365.5 362.341125 27554738.0 362.416748 116336.898438 362.435852 181750.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349889 PEPMASS=390.323 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C22H39N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-22-26-20-19(21(28)27-22)24-18-25-20/h18H,2-17H2,1H3,(H3,23,24,25,26,27,28) INCHIAUX=DRGUMJZUCFBRJK-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349889 SCANS=6862 51.654442 1895.564453 54.024052 2113.230225 57.07056 4612.729004 57.217461 1911.922363 69.79483 2386.433838 71.085854 2941.209717 72.73806 2247.501221 78.53904 2453.487061 79.94725 2284.02002 83.546837 2501.076172 90.226303 2250.532471 92.551239 9414.911133 110.060242 2971.623779 112.548019 3030.52832 122.059807 8528.925781 122.071198 8523.041992 134.059845 10029.239258 136.075668 15761.374023 137.045944 6218.525391 137.083359 11647.457031 138.091187 5233.217285 145.064957 2677.587402 148.075623 4074.271729 152.044205 3637.129639 152.056564 81832.421875 152.106491 6336.944824 152.914322 2953.761963 153.040375 16350.260742 192.137772 13476.020508 202.122513 11432.314453 204.138138 82030.804688 204.153015 1617.289185 206.153641 22895.232422 207.161896 30757.832031 208.168701 3099.422852 214.325821 2827.941895 216.137787 20913.558594 218.153961 6637.766113 234.148544 80116.367188 236.163162 8233.162109 256.294434 2700.63623 268.021637 2579.960449 269.142792 6137.050293 272.200378 5669.808594 274.186859 3809.707031 274.216248 68745.054688 276.2323 12235.552734 288.23233 11521.620117 305.234222 44476.964844 318.242218 3080.034912 319.24585 9781.608398 348.325745 3152.062012 358.309509 18867.863281 359.321777 3118.855713 361.332977 4535.484375 372.325653 68174.289062 373.294434 6616.408691 389.074188 2690.949219 390.325714 811968.8125 390.373505 26390.771484 END IONS BEGIN IONS TITLE=CCMSLIB00016349890 PEPMASS=522.364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27-30-24-21(25(36)31-27)29-19-32(24)26-23(35)22(34)20(18-33)37-26/h19-20,22-23,26,33-35H,2-18H2,1H3,(H2,28,30,31,36)/t20-,22-,23-,26-/m1/s1 INCHIAUX=TYJYAPHDSYTOPA-HUBRGWSESA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349890 SCANS=6863 57.070641 7468.262695 68.687477 4189.899902 69.170937 4344.380859 71.086067 5609.727539 85.101357 4937.536133 92.550034 28102.111328 92.55616 10300.473633 97.101639 4927.229492 97.578033 23682.021484 110.111656 5086.746094 122.071449 10337.393555 124.087067 8797.194336 128.045563 14233.100586 135.031219 10694.686523 135.261612 6019.67041 135.561951 5336.459473 137.045715 28524.074219 142.159195 10772.084961 152.05658 562801.6875 153.040726 77478.195312 242.134964 5520.174316 269.143616 13467.583984 279.094116 36952.371094 280.093719 6803.321777 304.583252 6013.24707 373.294922 88364.296875 388.308014 13771.323242 390.070923 7145.638184 390.158722 14390.055664 390.185577 31048.5625 390.217285 95288.023438 390.238068 79095.382812 390.322144 13017714.0 390.405121 57503.714844 390.427917 96349.484375 390.457306 29985.921875 390.487366 16014.410156 390.5177 7595.36377 390.545105 13037.082031 390.605835 8119.36377 391.32373 17160.851562 406.315063 40576.609375 435.26593 6600.346191 522.354736 8662.020508 522.466309 11841.452148 END IONS BEGIN IONS TITLE=CCMSLIB00016349891 PEPMASS=522.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C27H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28-27-30-24-21(25(36)31-27)29-19-32(24)26-23(35)22(34)20(18-33)37-26/h19-20,22-23,26,33-35H,2-18H2,1H3,(H2,28,30,31,36)/t20-,22-,23-,26-/m1/s1 INCHIAUX=TYJYAPHDSYTOPA-HUBRGWSESA-N PUBMED=Heptadecanal_Amine_batch4_P4_B9.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349891 SCANS=6864 52.040359 2797.507324 53.451359 3279.855957 58.248871 2826.394531 62.500141 2721.806396 67.594994 2874.879639 79.671387 2961.004639 92.552338 5221.162598 97.578117 11179.978516 98.932152 3613.070312 128.045166 5624.15918 137.04538 14437.916016 152.056549 251473.109375 152.065979 6013.628418 153.040207 30275.019531 281.269379 3523.900391 373.295624 37627.714844 390.185181 11725.563477 390.217163 36487.789062 390.238068 33224.851562 390.321991 5249194.0 390.40448 18724.226562 390.427704 38842.980469 390.45752 12300.107422 391.318909 6125.637207 522.364563 4770.358398 522.597839 7558.347656 540.799866 4461.912598 548.17926 3514.632568 END IONS BEGIN IONS TITLE=CCMSLIB00016349892 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-22(2,3)21(24)25/h23H,4-20H2,1-3H3,(H,24,25) INCHIAUX=UDWODRKDBDYBRS-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349892 SCANS=6865 57.07069 4452.916016 58.065941 5341.932617 65.057793 1839.058472 71.08638 3509.379883 72.081581 3569.019287 85.101669 4259.287598 86.060539 19055.792969 86.096817 2394.575195 87.026802 11733.786133 87.044609 11571.96875 89.042427 11858.496094 92.549858 8622.118164 104.071167 4741.121582 131.118713 2787.108887 133.935806 2612.647461 156.912186 2202.20166 179.898178 2419.657715 184.206238 8335.587891 245.265564 2425.875 270.315338 7192.873535 294.316132 7537.788086 296.329712 17953.126953 310.31488 4012.64624 310.346191 226681.796875 324.360687 5736.46582 338.341095 4695.893066 339.344269 7326.828613 339.382324 8866.791992 356.352112 437419.34375 356.386414 31520.224609 END IONS BEGIN IONS TITLE=CCMSLIB00016349893 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C22H45NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-22(2,3)21(24)25/h23H,4-20H2,1-3H3,(H,24,25) INCHIAUX=UDWODRKDBDYBRS-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349893 SCANS=6866 53.01326 2419.119385 57.070839 22266.720703 58.065971 28534.318359 66.651543 2159.64502 69.03405 2824.824707 71.086197 30152.873047 72.081337 10741.669922 76.07634 5235.481934 85.101753 23933.359375 86.060593 121549.03125 86.097023 17252.947266 87.044533 83640.085938 87.100182 6410.943848 89.086456 4832.055664 92.553123 4847.15918 104.070763 25414.113281 114.091316 10382.410156 138.102066 5591.745605 184.206726 4359.297852 209.257309 2707.775635 252.767014 2644.455322 270.315002 63755.855469 296.33136 7511.808105 297.331665 4541.661133 310.3461 993260.75 311.349701 10899.55957 338.340698 28252.658203 338.377808 22779.341797 339.343079 9844.494141 339.380463 46570.066406 356.259094 14494.078125 356.278229 9729.364258 356.299469 10869.65332 356.351105 2316039.75 356.388885 597679.5625 356.497437 4123.041016 END IONS BEGIN IONS TITLE=CCMSLIB00016349894 PEPMASS=382.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-24(23(26)27)20-17-18-21-24/h25H,2-22H2,1H3,(H,26,27) INCHIAUX=WJZUNBYBAYEDQH-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349894 SCANS=6867 57.07053 13239.014648 57.073101 3487.767578 59.896832 2561.735107 65.675293 2598.594971 67.055038 5434.217285 70.721527 2892.010742 71.086243 22727.808594 71.577751 3791.415527 72.044907 3750.476074 72.08139 8163.519043 78.35305 3082.270996 79.354683 2746.69873 84.067192 2659.283691 84.0812 108497.398438 84.08876 7409.645508 85.101761 19414.476562 90.60466 2975.992188 92.152771 2915.533447 92.548286 5330.973145 92.554207 9462.165039 95.589684 7652.295898 97.076447 37861.792969 98.073669 4992.311035 98.07962 31329.189453 98.096687 4260.259277 99.076698 5652.10498 99.082993 12275.365234 109.076248 7759.326172 110.079353 10283.891602 111.082802 5445.787109 112.075882 5174.225586 114.091553 67598.9375 124.338783 2861.386719 130.086197 26706.169922 142.158936 4964.572266 155.086594 3068.355957 158.15332 3671.349365 168.738571 3775.553711 201.598907 2879.15625 206.99939 3056.919189 214.159363 3259.873779 252.170578 7639.872559 270.287903 5947.258301 270.315094 66339.984375 285.32547 4222.490234 324.361908 34385.824219 336.276489 21380.654297 336.361633 3485222.5 336.445312 25122.517578 336.518158 5394.609863 364.357117 26419.423828 382.235291 8298.482422 382.365601 2789661.25 382.497009 8162.247559 383.398895 288776.21875 383.438782 4141.874023 END IONS BEGIN IONS TITLE=CCMSLIB00016349895 PEPMASS=382.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C24H47NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-24(23(26)27)20-17-18-21-24/h25H,2-22H2,1H3,(H,26,27) INCHIAUX=WJZUNBYBAYEDQH-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349895 SCANS=6868 57.070648 3677.622559 59.60442 2417.884033 65.752487 2072.588379 69.946297 2032.949829 71.086113 5652.175293 71.807961 2029.10144 72.081123 2135.4729 77.222008 2376.979004 84.081261 22411.917969 84.089211 2640.295654 85.101768 4167.119141 89.46154 2214.675537 89.564651 3261.510986 92.553253 2900.464355 95.589958 3168.904053 114.09182 12191.958984 130.085953 3319.150879 142.158798 9668.323242 270.315887 19367.025391 324.361237 6053.182129 328.820038 2844.325684 336.361847 800941.75 336.445007 5784.617188 364.356506 4002.331299 382.315186 6248.117188 382.367157 687504.9375 383.398346 60011.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016349896 PEPMASS=374.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C21H43NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-25)21(23)24/h20,22,25H,2-19H2,1H3,(H,23,24) INCHIAUX=PGKMQWRXUHZCGG-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349896 SCANS=6869 57.070728 132465.15625 57.073509 8424.678711 58.995831 50689.789062 61.659531 3508.436035 70.065689 8564.473633 71.086212 162344.390625 71.090103 8278.446289 75.026863 5572.639648 76.017906 5728.26416 76.022179 78363.34375 82.074387 6022.125488 83.085999 5099.138184 85.101707 135912.25 86.985603 8472.347656 86.990402 109759.21875 88.03965 15047.541992 90.037697 90038.796875 92.5476 9299.074219 92.553864 18058.986328 93.57502 6204.005371 95.970207 4515.564941 97.101189 5930.403809 99.117073 8288.586914 103.663071 4420.956543 104.016617 31825.117188 105.000771 141775.78125 122.026993 127642.484375 158.153656 5531.425293 187.409088 5164.334473 218.15358 20116.582031 220.169647 16190.339844 254.237671 5245.083984 254.283142 6779.161133 255.577835 5269.581055 268.299438 20911.25 270.31488 942636.0 271.318115 21203.777344 280.299408 5442.617188 282.315094 113011.960938 289.239594 8844.063477 294.315186 33438.195312 302.248932 6819.920898 302.286621 6586.578125 303.251648 28978.367188 328.30249 1807772.875 333.318481 8388.945312 340.32019 138595.328125 374.207886 31984.904297 374.307617 4843565.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349897 PEPMASS=374.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C21H43NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19-25)21(23)24/h20,22,25H,2-19H2,1H3,(H,23,24) INCHIAUX=PGKMQWRXUHZCGG-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349897 SCANS=6870 55.357208 1690.077148 57.070808 11667.255859 58.995689 3127.466064 63.196209 2022.592773 70.634888 2464.631104 71.086349 11955.707031 76.022041 6773.914062 78.962273 2313.62793 85.096939 2213.351807 85.101532 10981.033203 86.990303 8401.441406 88.720787 2049.918213 90.037529 7627.679688 92.54892 6817.62207 92.555054 4611.723633 104.016739 3120.857666 105.000702 10021.373047 122.027367 11057.518555 131.117752 4336.04541 142.406158 2470.642578 218.152649 2665.252441 244.296463 2391.009521 270.315155 70795.59375 282.31427 7860.577148 287.930573 2693.718262 300.638611 2721.338135 301.311646 2375.201172 328.302521 152758.34375 340.319641 8197.420898 356.262482 3456.384766 356.31012 2966.941406 374.307922 493609.4375 374.347504 18106.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016349898 PEPMASS=327.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C21H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22/h23H,2-22H2,1H3 INCHIAUX=DXYUWQFEDOQSQY-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349898 SCANS=6871 57.069221 83177.5 58.066021 2044658.25 58.06897 67961.59375 72.081642 233499.234375 77.585182 95559.289062 81.842003 122092.585938 85.101883 85033.109375 87.933311 53094.3125 92.552917 228556.859375 95.685066 62143.867188 114.091614 1943198.375 131.117844 5448218.5 132.121109 92170.609375 180.458664 57767.976562 248.80014 66163.359375 260.506378 58715.777344 270.315216 446222.15625 272.649689 57366.996094 282.31546 1032277.25 296.331635 85411.203125 310.272217 287772.125 310.346313 42398448.0 310.405975 207156.109375 310.420868 331906.8125 327.372772 49235936.0 327.453705 281309.21875 336.457001 64513.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016349899 PEPMASS=455.431 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C26H54N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30(3)26(28-2)29-22-20-21-24(27)25(31)32/h24H,4-23,27H2,1-3H3,(H,28,29)(H,31,32)/t24-/m0/s1 INCHIAUX=IVEBQWCVTALHKV-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349899 SCANS=6872 50.60083 233025.375 50.603439 1625195.75 57.07077 41494.734375 70.061958 65086.550781 70.065849 1479636.875 70.754829 35074.316406 71.06115 260610.453125 71.086197 49255.585938 72.045197 42527.480469 72.081512 288096.96875 84.081383 114433.726562 85.101624 42138.359375 88.08741 6942226.5 88.09864 48745.921875 92.551826 155296.5 97.076393 255907.328125 98.060577 144682.125 101.883957 39483.5 113.071114 671442.4375 113.855537 47756.675781 115.087067 50396.453125 115.110092 38448.382812 116.070923 440499.8125 120.365318 38204.636719 128.071243 51201.042969 129.021042 46378.386719 140.118164 93935.539062 141.065842 57684.289062 141.101807 275064.125 142.13385 693110.375 158.118225 47982.546875 158.12854 4889677.5 177.102951 51493.148438 186.123169 431592.375 270.314667 527563.875 289.759613 47619.527344 322.346069 6117453.0 324.361786 8680606.0 349.358551 106850.867188 364.366547 82058.648438 365.350281 213177.453125 366.338226 77564.679688 366.383148 1465045.375 367.367157 1144885.5 368.351501 12577811.0 393.346527 79073.445312 410.372742 1878247.75 411.441528 851654.0625 437.418854 137152.296875 455.299377 193686.4375 455.431 32160618.0 455.533173 185385.90625 455.563324 231709.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016349900 PEPMASS=455.431 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C26H54N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-30(3)26(28-2)29-22-20-21-24(27)25(31)32/h24H,4-23,27H2,1-3H3,(H,28,29)(H,31,32)/t24-/m0/s1 INCHIAUX=IVEBQWCVTALHKV-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349900 SCANS=6873 50.600842 225697.25 50.603439 1775141.5 56.488461 34089.832031 70.06588 1663005.0 71.061142 284495.875 71.086304 105330.578125 72.045036 54262.988281 72.081467 408605.03125 72.967194 46745.46875 79.415627 39699.03125 84.081467 155554.609375 85.101601 54060.953125 87.972679 41225.535156 88.087463 8447630.0 88.718903 40235.304688 92.551643 184815.15625 97.076523 317399.34375 98.060371 173067.640625 103.760513 39524.226562 113.071152 862589.625 113.85556 72195.070312 116.070839 502684.09375 128.070663 102292.875 140.118103 191813.15625 141.065216 68060.617188 141.102249 352198.71875 142.133743 768055.75 158.092789 59999.011719 158.118179 73479.890625 158.128632 6190645.0 168.113235 54834.101562 171.397141 47187.828125 186.123581 510526.25 240.25174 43095.523438 270.315125 677913.3125 296.83017 48730.316406 322.346222 7668215.0 324.361938 10096286.0 349.357422 174368.609375 364.368042 119275.671875 365.351624 153189.5625 366.339325 126014.835938 366.383423 1967088.0 367.367584 1288148.625 368.351746 14711809.0 393.347778 160847.90625 410.373199 2543481.25 411.441406 884468.25 437.422821 150782.21875 455.299072 226132.046875 455.324738 157679.984375 455.431244 35146952.0 455.534302 149542.59375 455.564087 301349.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349901 PEPMASS=455.431 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C26H54N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(25(31)32)21-20-23-30-26(27-2)28-3/h24,29H,4-23H2,1-3H3,(H,31,32)(H2,27,28,30)/t24-/m0/s1 INCHIAUX=VJYBHGAITMSAJY-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349901 SCANS=6874 50.60083 233025.375 50.603439 1625195.75 57.07077 41494.734375 70.061958 65086.550781 70.065849 1479636.875 70.754829 35074.316406 71.06115 260610.453125 71.086197 49255.585938 72.045197 42527.480469 72.081512 288096.96875 84.081383 114433.726562 85.101624 42138.359375 88.08741 6942226.5 88.09864 48745.921875 92.551826 155296.5 97.076393 255907.328125 98.060577 144682.125 101.883957 39483.5 113.071114 671442.4375 113.855537 47756.675781 115.087067 50396.453125 115.110092 38448.382812 116.070923 440499.8125 120.365318 38204.636719 128.071243 51201.042969 129.021042 46378.386719 140.118164 93935.539062 141.065842 57684.289062 141.101807 275064.125 142.13385 693110.375 158.118225 47982.546875 158.12854 4889677.5 177.102951 51493.148438 186.123169 431592.375 270.314667 527563.875 289.759613 47619.527344 322.346069 6117453.0 324.361786 8680606.0 349.358551 106850.867188 364.366547 82058.648438 365.350281 213177.453125 366.338226 77564.679688 366.383148 1465045.375 367.367157 1144885.5 368.351501 12577811.0 393.346527 79073.445312 410.372742 1878247.75 411.441528 851654.0625 437.418854 137152.296875 455.299377 193686.4375 455.431 32160618.0 455.533173 185385.90625 455.563324 231709.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016349902 PEPMASS=455.431 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C26H54N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(25(31)32)21-20-23-30-26(27-2)28-3/h24,29H,4-23H2,1-3H3,(H,31,32)(H2,27,28,30)/t24-/m0/s1 INCHIAUX=VJYBHGAITMSAJY-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349902 SCANS=6875 50.600842 225697.25 50.603439 1775141.5 56.488461 34089.832031 70.06588 1663005.0 71.061142 284495.875 71.086304 105330.578125 72.045036 54262.988281 72.081467 408605.03125 72.967194 46745.46875 79.415627 39699.03125 84.081467 155554.609375 85.101601 54060.953125 87.972679 41225.535156 88.087463 8447630.0 88.718903 40235.304688 92.551643 184815.15625 97.076523 317399.34375 98.060371 173067.640625 103.760513 39524.226562 113.071152 862589.625 113.85556 72195.070312 116.070839 502684.09375 128.070663 102292.875 140.118103 191813.15625 141.065216 68060.617188 141.102249 352198.71875 142.133743 768055.75 158.092789 59999.011719 158.118179 73479.890625 158.128632 6190645.0 168.113235 54834.101562 171.397141 47187.828125 186.123581 510526.25 240.25174 43095.523438 270.315125 677913.3125 296.83017 48730.316406 322.346222 7668215.0 324.361938 10096286.0 349.357422 174368.609375 364.368042 119275.671875 365.351624 153189.5625 366.339325 126014.835938 366.383423 1967088.0 367.367584 1288148.625 368.351746 14711809.0 393.347778 160847.90625 410.373199 2543481.25 411.441406 884468.25 437.422821 150782.21875 455.299072 226132.046875 455.324738 157679.984375 455.431244 35146952.0 455.534302 149542.59375 455.564087 301349.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349903 PEPMASS=503.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C26H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(25(30)31)18-19-24(29)28-23(21-34)26(32)33/h22-23,27,34H,2-21H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=LWMJQBPJBLCLRY-GOTSBHOMSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349903 SCANS=6876 50.815762 4926.861816 52.448589 3071.706543 53.926369 7367.593262 55.921471 2711.872314 55.92474 8376.630859 55.927731 77167.359375 57.070789 17266.089844 61.01125 3890.921875 63.742779 2782.379639 70.06575 10063.810547 71.086151 26904.181641 76.021988 9093.397461 78.778488 2816.687988 84.044907 225651.359375 84.048767 3745.493408 84.050171 5059.047852 85.028893 6204.796387 85.101646 19085.267578 86.060204 3636.958252 86.990189 4039.348145 92.551903 13335.40332 97.076248 16196.977539 98.060379 285869.3125 98.065598 4911.935059 102.055099 13303.69043 105.000679 15501.933594 109.07618 5352.0 116.071152 5400.980957 122.027031 59208.523438 125.834717 4548.391602 130.049759 775227.5625 142.031906 90149.046875 142.049347 5471.437012 145.031403 12922.556641 158.153732 15661.931641 164.780899 3258.663086 170.026199 5207.538574 173.128143 11114.519531 174.057983 7983.38623 177.342468 3293.821045 188.037323 270321.28125 210.221725 28344.263672 216.031708 32764.142578 230.510834 3535.091064 234.042648 463163.4375 270.314697 65543.765625 271.31842 61105.125 288.110535 3756.753906 308.330444 45929.582031 330.318329 111450.335938 330.358276 5561.36084 331.280487 7337.575195 331.321503 265948.9375 331.361298 9426.211914 336.325134 646951.875 336.695465 4823.066406 337.327301 4797.258301 346.238037 71850.046875 348.360321 4564.786133 354.335785 276043.46875 378.383148 79607.601562 382.330627 1531501.0 382.431824 12110.167969 400.340881 40063.652344 439.332184 4113.25293 457.344666 95136.53125 485.340118 111571.460938 485.397034 2558.441162 503.350128 1477574.375 503.502258 10454.967773 END IONS BEGIN IONS TITLE=CCMSLIB00016349904 PEPMASS=503.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C26H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(25(30)31)18-19-24(29)28-23(21-34)26(32)33/h22-23,27,34H,2-21H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=LWMJQBPJBLCLRY-GOTSBHOMSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349904 SCANS=6877 55.92754 33003.964844 57.070431 4735.93457 58.995899 3433.639648 61.75967 2683.046875 71.086037 4390.566406 84.044968 93913.195312 85.101486 5050.464844 86.990547 3696.380127 92.553581 10851.671875 95.580673 2718.211182 98.060417 97830.421875 102.05529 3754.974365 105.000687 5956.577148 121.977219 2770.614014 122.027298 29470.453125 130.049866 335877.375 142.022293 4484.841797 142.03215 44043.601562 188.03746 116007.273438 210.221436 6218.554688 216.032074 12668.451172 234.042755 187955.0 234.061371 2381.653564 270.314331 9744.337891 308.329712 19769.431641 336.325378 233287.796875 336.366486 7452.230957 354.336304 16138.917969 382.330902 662883.9375 400.340851 18143.162109 457.345215 40748.191406 485.343109 7388.091309 503.350464 604607.375 522.773926 3447.914551 END IONS BEGIN IONS TITLE=CCMSLIB00016349905 PEPMASS=525.333 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C26H50N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(25(30)31)18-19-24(29)28-23(21-34)26(32)33/h22-23,27,34H,2-21H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t22-,23-/m0/s1 INCHIAUX=LWMJQBPJBLCLRY-GOTSBHOMSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349905 SCANS=6878 51.112549 2151.50415 56.325531 2531.304443 58.370159 21170.1875 68.599312 2595.084961 92.548782 2957.2854 92.553879 4083.631104 97.158661 3094.112061 130.049957 3261.446045 131.11824 3658.556641 133.50293 3173.156494 144.009018 31212.96875 170.435181 2666.678223 178.244781 2704.659668 210.019653 5277.446777 228.030121 6701.673828 238.013657 4022.010498 256.024261 25910.095703 376.323456 3388.577148 382.327698 3527.195801 404.257874 5848.992676 404.312775 182514.03125 507.32193 43804.363281 525.332458 376853.15625 525.568359 5118.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016349906 PEPMASS=432.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C24H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-26)23(29)24(30)22(28)20-27/h19,21-25,27-30H,2-18,20H2,1H3/t21-,22+,23+,24+/m0/s1 INCHIAUX=JNMWWLMFPHJJIP-OLKYXYMISA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349906 SCANS=6879 51.30014 13230.448242 53.495762 15688.791016 57.070751 209597.375 57.253029 15519.1875 58.001911 13385.010742 60.044819 64915.382812 60.047501 13745.530273 69.033867 46690.296875 69.426208 18145.232422 70.065598 34154.511719 71.086227 312133.84375 72.045082 298907.8125 74.060791 97846.195312 81.033783 25872.439453 82.065491 23706.574219 83.049332 27102.460938 83.085648 29094.167969 84.044907 110572.34375 85.0289 201091.640625 85.101723 262211.625 86.060562 170996.25 92.552803 72113.195312 96.044312 64292.476562 97.028763 98116.304688 97.101784 21094.185547 98.060272 159472.46875 99.043907 54584.121094 99.117249 23146.898438 102.054871 36749.390625 103.586937 35429.902344 109.02832 36218.125 110.059921 38807.355469 112.075768 42248.046875 114.05452 49997.035156 115.038841 32802.871094 116.070007 21576.181641 126.054893 151553.296875 127.039284 84070.851562 128.070068 36337.160156 133.085861 31825.761719 140.070053 55696.1875 140.225082 17830.332031 143.057404 33804.058594 144.065323 119429.320312 158.081482 104961.101562 162.075668 122552.523438 176.09137 190312.203125 265.013214 18132.285156 268.299896 105849.148438 270.314819 423241.8125 276.014526 23471.667969 280.300079 20752.5625 282.315155 235013.5625 296.330078 53832.675781 298.308044 36544.890625 306.315704 45995.738281 308.296997 32826.089844 308.330566 434999.25 310.31015 123616.1875 312.325287 1769337.75 312.403717 28274.316406 320.329834 87061.726562 322.313202 33329.34375 322.3461 26973.099609 324.325317 3025745.75 329.305573 49146.140625 332.331085 83306.828125 336.324921 910427.3125 338.341248 139604.96875 340.320221 71827.039062 342.335846 72634.867188 348.325592 600969.5 348.368195 28501.830078 349.331177 26266.332031 350.341217 270874.09375 352.320038 78677.890625 354.335663 186687.078125 360.323425 42967.480469 366.335632 218112.359375 368.351715 156673.390625 378.335754 538558.125 396.346405 2036143.625 414.143494 32199.482422 414.209259 59154.925781 414.242493 159540.15625 414.265472 159437.125 414.356995 23950132.0 414.449097 104526.703125 414.472687 180890.109375 414.505005 59532.0625 432.367737 4026242.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349907 PEPMASS=432.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C24H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-26)23(29)24(30)22(28)20-27/h19,21-25,27-30H,2-18,20H2,1H3/t21-,22+,23+,24+/m0/s1 INCHIAUX=JNMWWLMFPHJJIP-OLKYXYMISA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349907 SCANS=6880 55.018379 20598.472656 57.070301 281675.375 60.044788 98460.195312 68.049713 27411.736328 69.033737 79490.0 69.037109 21140.5625 69.070221 28152.683594 70.065498 55582.09375 71.049454 21005.134766 71.086304 336345.28125 72.045067 493187.0625 74.060753 149889.34375 78.051773 24079.111328 81.033791 30315.505859 82.0653 31268.228516 83.049187 24457.783203 83.085907 32988.367188 84.044792 139296.0625 85.028938 178400.1875 85.101753 285325.625 86.060692 240727.671875 91.085693 20202.773438 92.551567 50637.585938 96.044342 67803.898438 97.02906 110278.5 98.060471 235179.234375 99.04406 57058.699219 102.055283 51136.203125 103.586746 53946.371094 109.028351 38104.546875 110.059807 72702.429688 111.04393 32475.697266 112.075203 31842.630859 114.055199 58288.546875 115.039017 34769.769531 116.070503 24996.431641 122.174667 27485.820312 126.054947 149402.875 127.03875 121668.40625 128.07016 42301.492188 140.069901 73098.023438 142.367462 23414.214844 143.057175 60392.082031 144.065475 174760.5 158.081421 165786.625 162.076126 168754.03125 176.091843 256830.5625 209.008621 27368.855469 256.603394 25745.980469 268.299713 171900.859375 270.314911 462787.90625 280.299469 63660.054688 281.117279 29906.244141 282.314911 268616.0625 296.330627 85504.625 306.316986 45392.441406 308.330353 624912.1875 310.309357 92311.171875 312.3255 2333330.25 312.364471 46564.847656 318.314209 42896.089844 320.331879 147276.359375 322.311981 39318.132812 322.346222 49171.046875 324.325409 4299145.0 332.330475 91880.78125 336.283722 39792.222656 336.325195 1080603.875 338.341125 207452.3125 340.320282 80481.421875 342.336273 72489.617188 348.288391 20786.783203 348.325409 781189.25 350.340729 311101.28125 352.319794 121544.515625 354.336212 217967.328125 360.324799 97086.039062 366.33609 240777.609375 368.352295 159788.1875 378.335968 635858.0 384.345673 30331.638672 396.292664 26665.591797 396.346588 2345877.5 414.21051 66136.3125 414.242126 203715.9375 414.265137 176384.875 414.357086 29630362.0 414.448914 134978.390625 414.472748 229220.75 432.367676 2673461.75 459.240356 27538.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016349908 PEPMASS=454.35 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C24H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21(19-26)23(29)24(30)22(28)20-27/h19,21-25,27-30H,2-18,20H2,1H3/t21-,22+,23+,24+/m0/s1 INCHIAUX=JNMWWLMFPHJJIP-OLKYXYMISA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349908 SCANS=6881 50.48307 2662.751221 59.684731 2437.470215 60.411812 2548.486572 62.067101 2449.937744 65.729729 2094.19043 74.39492 2450.1521 75.026978 6674.960449 81.01915 12902.862305 81.617493 2894.709229 92.053139 2508.133545 92.553177 4626.108887 99.134064 2499.737793 102.856209 2466.165527 103.302994 2600.243164 113.021103 5688.794922 143.031372 852943.8125 161.041733 4794.105957 232.293961 3040.27832 266.207672 3849.566162 334.307404 189211.328125 364.317688 24069.521484 454.348938 61567.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016349909 PEPMASS=560.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C28H53N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-29-23(28(36)37)18-19-25(32)31-24(22-38)27(35)30-21-26(33)34/h23-24,29,38H,2-22H2,1H3,(H,30,35)(H,31,32)(H,33,34)(H,36,37) INCHIAUX=RATUXTATYFHUFV-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349909 SCANS=6882 51.268299 3117.649902 57.070202 4348.237305 62.2631 21755.138672 65.656067 2971.85083 71.085869 6755.34082 71.233223 2819.409424 72.080933 4102.806152 76.022209 50991.269531 79.807007 2794.198486 84.044952 54464.78125 85.10144 4860.629395 97.07621 3513.627197 98.060432 33126.898438 102.610153 3543.020508 116.016823 38389.816406 120.348297 3044.3479 125.692467 3015.107422 130.049866 227223.1875 142.021255 5096.850098 142.032043 122528.90625 142.048859 5500.669434 144.011322 44220.695312 145.060104 3282.716797 153.065308 9423.791016 162.021729 175098.5625 168.149353 15881.303711 170.026794 66838.265625 179.048233 240728.28125 179.061859 3530.109375 185.037186 14213.291992 188.036606 11207.245117 199.052704 20012.355469 199.070709 74952.664062 226.646866 3242.297119 227.048203 11651.044922 231.04306 265658.71875 231.062027 3200.608643 245.058594 92016.046875 270.315186 17810.041016 273.054596 17152.248047 291.064148 80358.921875 308.329834 5752.079102 327.37384 9452.741211 336.29007 2640.727539 336.325165 79977.59375 341.387756 5627.866699 354.339233 3420.155762 362.28891 10156.081055 382.330872 671418.9375 398.306427 5096.988281 485.33963 23026.125 531.351379 3661.663086 542.362366 8506.609375 560.37207 378710.125 END IONS BEGIN IONS TITLE=CCMSLIB00016349910 PEPMASS=388.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C22H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(18-20-26)22(24)25/h21,23,26H,2-20H2,1H3,(H,24,25)/t21-/m0/s1 INCHIAUX=XUXPBZTXRGBYMF-NRFANRHFSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349910 SCANS=6883 56.049789 31280.847656 57.07016 47162.71875 62.938709 2716.947021 69.07019 2976.225098 70.065453 6209.224121 71.086311 52363.824219 73.011414 26577.992188 74.121063 2743.550781 81.965683 2988.577148 84.113518 3004.697021 85.101784 46608.800781 85.577423 7161.279297 90.03772 254917.15625 90.043167 7650.126953 92.032867 5637.819824 92.550003 4652.106445 95.085487 4011.496582 97.078621 6598.583496 97.10157 3913.469971 102.054817 4308.411621 104.053169 89445.320312 118.025093 3256.144531 118.032288 48380.441406 119.015877 7085.23584 125.730942 2967.248535 136.042603 86380.15625 142.159042 21608.050781 268.300415 7689.310059 270.314819 39777.734375 284.330475 26517.125 296.331757 22980.619141 301.2742 9406.798828 308.330627 247632.4375 342.231903 22587.318359 342.250122 16643.867188 342.31839 3213039.5 342.387848 15352.251953 342.40506 21553.445312 352.304138 5342.173828 354.33551 34218.980469 370.313202 47733.867188 371.285339 4309.286133 388.219238 24745.75 388.323822 4278058.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349911 PEPMASS=410.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C22H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(18-20-26)22(24)25/h21,23,26H,2-20H2,1H3,(H,24,25)/t21-/m0/s1 INCHIAUX=XUXPBZTXRGBYMF-NRFANRHFSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349911 SCANS=6884 51.207371 1825.519897 57.221729 2053.831299 61.666142 2158.453369 65.991928 2378.645996 76.353813 2256.225098 111.055573 15208.786133 230.151779 6227.638672 232.168091 6233.96582 270.315155 12285.666992 282.315277 43604.976562 313.238342 4378.494141 323.717773 2733.888184 330.318054 32143.136719 351.33316 5568.355957 392.290375 5094.861816 393.320465 5847.017578 410.3013 81515.476562 410.341095 8133.862305 410.4617 3754.122559 END IONS BEGIN IONS TITLE=CCMSLIB00016349912 PEPMASS=285.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNN INCHI=InChI=1S/C18H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19/h20H,2-19H2,1H3 INCHIAUX=ZRBSSYMJCKNFFZ-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349912 SCANS=6885 57.070801 55766.625 69.07045 2952.629639 69.328903 2352.060791 71.086304 67899.382812 71.329964 7021.626465 71.333481 2614.605957 72.081459 5091.945312 74.277451 2431.730713 83.086021 4106.130859 85.10183 41926.164062 92.549744 9359.146484 92.555611 5575.824219 100.112427 9696.035156 110.973808 2729.387695 114.091667 70611.164062 163.919357 2544.74585 170.191208 4341.639648 170.447189 3110.716553 182.345993 2682.625977 226.252808 33426.609375 239.25618 6919.916504 240.230209 2869.763672 240.268219 6380.157715 268.299622 7660.104492 285.225006 7702.783203 285.237244 5664.089844 285.258911 23459.300781 285.29068 285793.9375 285.325897 3240264.0 285.377045 21585.962891 285.391571 19389.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016349913 PEPMASS=378.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C24H47N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(2)21-19-24-22-25-23-26-24/h22-23H,3-21H2,1-2H3,(H,25,26) INCHIAUX=DVGJAAFCEJICBL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349913 SCANS=6886 55.50404 196505.390625 56.050301 464952.34375 58.798241 171435.359375 65.351288 170694.84375 65.733147 171919.53125 68.050209 378485.90625 76.556168 176584.765625 92.549667 847253.375 94.593987 448658.1875 96.064758 231525.890625 97.076477 78075640.0 109.076317 26787656.0 126.102539 601568.3125 141.492386 194991.015625 173.932602 223904.984375 282.315338 2385271.25 302.006653 217340.390625 332.3573 215660.75 376.367981 2126302.25 378.170868 257362.15625 378.255341 717558.9375 378.283569 2076112.625 378.304321 1835497.75 378.383728 283614112.0 378.46463 1409423.875 378.48407 2048473.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349914 PEPMASS=378.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C24H47N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(2)21-19-24-22-25-23-26-24/h22-23H,3-21H2,1-2H3,(H,25,26) INCHIAUX=DVGJAAFCEJICBL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349914 SCANS=6887 56.05035 44529.605469 63.750481 23603.464844 64.064697 32559.857422 68.050163 82752.703125 72.724373 24960.644531 75.440872 24546.857422 82.429718 26157.976562 90.935867 25334.111328 92.548576 70644.09375 92.554558 61968.394531 94.594162 64902.390625 96.06382 26365.070312 97.076447 12125486.0 97.089577 87609.453125 99.74398 27428.759766 109.076286 4235232.0 120.893517 26923.177734 126.102768 61627.445312 282.31488 436946.75 346.833679 30830.699219 376.367615 291322.625 378.254517 96057.273438 378.284058 241194.328125 378.303833 234934.609375 378.383575 35125896.0 378.464233 166323.78125 378.484283 242013.28125 378.51297 76546.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016349915 PEPMASS=378.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C24H47N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(2)21-19-24-22-25-23-26-24/h22-23H,3-21H2,1-2H3,(H,25,26) INCHIAUX=DVGJAAFCEJICBL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:4548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349915 SCANS=6888 52.33371 2113.702637 56.700459 2005.724365 62.553791 2091.831787 73.065437 13027.423828 86.116226 2319.995605 89.060463 3105.942627 92.550453 12074.399414 94.594627 3353.325928 97.076424 239068.6875 109.076271 82543.40625 126.102791 2775.658936 129.018311 14866.198242 145.122833 3765.87793 150.090698 4353.603516 151.096161 7314.276367 166.28392 2203.760986 166.852646 2435.747314 178.763153 2568.431152 185.080276 20251.142578 248.200897 4483.495117 257.415924 2584.368652 265.127411 3031.383057 273.960785 2487.009033 282.314545 7443.267578 320.866638 2611.378662 358.786926 2623.138672 376.367828 7059.40918 378.304413 13538.092773 378.383453 834563.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349916 PEPMASS=378.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C24H47N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(2)21-19-24-22-25-23-26-24/h22-23H,3-21H2,1-2H3,(H,25,26) INCHIAUX=DVGJAAFCEJICBL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:4623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349916 SCANS=6889 51.170479 1701.026611 56.300991 1814.866455 60.027691 1869.397461 67.502739 2415.651611 68.669594 1908.628906 92.552658 5773.646484 97.076469 40603.113281 97.341637 1981.146851 106.579338 2124.689209 109.076439 12277.397461 130.065186 3188.380127 162.458664 2679.945312 175.189529 2476.906494 256.648163 2802.092529 308.896149 2971.416992 330.763489 2592.864258 378.347809 6433.057617 378.383514 199011.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016349917 PEPMASS=378.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C24H47N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(2)21-19-24-22-25-23-26-24/h22-23H,3-21H2,1-2H3,(H,25,26) INCHIAUX=DVGJAAFCEJICBL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:4785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349917 SCANS=6890 52.669331 1678.884888 56.532021 1809.516479 56.828739 2091.179932 57.22192 1968.366211 64.024803 2256.959229 72.173264 2330.037598 74.075012 2207.988525 91.131111 2094.155273 92.553383 2661.877197 97.076393 40436.628906 109.076317 11588.875 122.385971 2468.363037 159.829926 2606.031738 184.752518 2202.864502 207.172791 2673.929932 262.849762 2653.816406 378.307312 4116.571289 378.383575 159232.0625 378.43396 3607.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016349918 PEPMASS=400.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C24H47N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27(2)21-19-24-22-25-23-26-24/h22-23H,3-21H2,1-2H3,(H,25,26) INCHIAUX=DVGJAAFCEJICBL-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349918 SCANS=6891 63.410622 2230.06543 65.547272 2202.58667 70.027473 2438.161133 71.085876 2446.570068 73.011223 8329.878906 74.772171 2487.332275 85.101448 3366.772949 87.026642 3041.086426 88.039871 20453.746094 90.037064 3835.023438 97.101723 2633.827881 100.090279 7270.290527 102.873238 2391.992188 104.053093 2869.586182 114.054764 7162.128418 117.181503 2440.176514 133.031464 18579.898438 134.026993 3190.5896 145.03154 16207.544922 147.075989 2600.924316 225.941284 3159.658936 261.377502 2388.611328 282.315247 8266.246094 295.205444 2801.115723 296.331573 3587.263916 299.275696 3011.762451 300.326782 2326.696777 306.314728 4066.663086 308.330383 4601.380371 313.292206 16702.351562 326.304199 5875.810547 340.033569 3185.56665 342.319733 10058.560547 352.32016 9842.694336 354.317505 28349.09375 370.315033 3336.001953 381.393524 2620.209229 382.312988 5931.65918 383.571167 2629.088135 400.226105 3063.157227 400.322784 152765.765625 400.366241 1312651.75 400.474457 7245.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016349919 PEPMASS=422.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C25H47N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(25(29)30)20-23-21-26-22-28(23)2/h21-22,24,27H,3-20H2,1-2H3,(H,29,30)/t24-/m0/s1 INCHIAUX=KAAQXUPDSWCODU-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349919 SCANS=6892 52.67622 84818.289062 56.05019 119085.867188 68.050163 128303.046875 72.553726 117496.867188 72.651237 112318.328125 83.060921 5979622.0 87.243591 97059.328125 92.552544 212300.984375 94.594048 184231.3125 95.061043 304532.75 96.062279 174811.9375 96.068604 8748036.0 97.076408 17019102.0 99.091904 146621.96875 105.591026 238042.625 109.076241 25252424.0 110.065613 71476.375 110.071457 2893890.75 124.086929 18650728.0 125.071007 1085029.5 125.094742 12429088.0 126.093109 210097.921875 126.102562 5689554.0 141.065643 832621.875 153.065659 8393071.0 282.313568 149316.328125 296.329803 836725.375 303.880707 116720.429688 308.331787 155464.59375 320.331238 243016.984375 337.35672 477504.78125 347.341461 248664.015625 376.36673 149791.03125 378.226593 148168.25 378.283508 542902.125 378.303497 453342.3125 378.383453 76443856.0 378.464447 378209.0625 378.483582 598969.6875 393.039307 109543.445312 404.36261 1581290.375 422.254883 617882.0625 422.37323 108446816.0 422.464386 434943.0625 422.49295 829278.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016349920 PEPMASS=422.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C25H47N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(25(29)30)20-23-21-26-22-28(23)2/h21-22,24,27H,3-20H2,1-2H3,(H,29,30)/t24-/m0/s1 INCHIAUX=KAAQXUPDSWCODU-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349920 SCANS=6893 56.05022 98722.164062 60.47028 40622.96875 83.060944 2884334.25 83.064919 36443.78125 83.878197 45092.699219 89.509483 44301.488281 92.550369 142982.671875 94.593933 61331.347656 95.060806 201974.65625 96.068604 4409198.0 97.076408 7936017.5 105.590958 103514.304688 109.076263 11981386.0 110.071503 1274539.375 123.055222 113020.195312 124.086952 8972067.0 125.071114 395713.65625 125.094757 5366849.0 126.102539 2734091.0 135.054749 55071.09375 141.065735 421705.5 153.065628 4054951.75 159.393829 65795.742188 164.586533 47131.675781 178.61026 47449.171875 270.317047 53653.003906 296.330994 346613.0625 320.33194 128503.3125 337.358154 172021.703125 347.342072 96771.078125 378.282928 239414.359375 378.303711 170190.75 378.383484 33866004.0 378.464111 163957.21875 378.483673 255685.046875 404.362122 832467.5625 422.254364 289449.0625 422.37326 47555292.0 422.464417 239330.96875 422.491882 308176.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016349921 PEPMASS=422.374 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Octadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C25H47N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(25(29)30)20-23-21-26-22-28(23)2/h21-22,24,27H,3-20H2,1-2H3,(H,29,30)/t24-/m0/s1 INCHIAUX=KAAQXUPDSWCODU-DEOSSOPVSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:4552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349921 SCANS=6894 51.537708 2209.939697 64.136978 2059.729248 70.317757 2087.064941 71.086098 4137.355957 83.060959 18468.925781 92.55114 9441.922852 96.068573 27470.404297 97.076431 57421.242188 109.076218 70696.4375 110.071381 8524.78418 119.694687 2330.94751 124.077904 4591.520996 124.086929 77739.992188 125.070557 4016.07251 125.09494 18548.015625 126.102417 14941.22168 133.099625 2654.674316 134.679718 2769.580811 149.023209 60565.449219 152.034927 2655.139404 153.065765 24335.740234 167.033768 15469.696289 195.122543 7854.282715 211.206512 2640.92749 277.215607 9002.93457 378.334106 6389.197754 378.383484 225587.046875 378.434418 3748.168701 404.362854 3181.393066 422.373413 292639.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016349922 PEPMASS=344.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCSC INCHI=InChI=1S/C21H45NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21-23-2/h22H,3-21H2,1-2H3 INCHIAUX=KKOVCJJSUZIJKM-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349922 SCANS=6895 51.374519 183903.65625 52.05843 169373.90625 54.47522 188415.75 60.204418 188830.328125 63.817989 207476.546875 72.933212 214463.265625 75.018242 647209.3125 75.02697 87508312.0 76.430496 190660.9375 92.551903 1148966.125 96.475563 210648.4375 110.68438 223627.71875 112.46833 234953.265625 136.094238 229106.671875 159.055008 214807.296875 284.330811 651009.75 296.330627 1560396.5 344.333771 48160180.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349923 PEPMASS=344.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCSC INCHI=InChI=1S/C21H45NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20-21-23-2/h22H,3-21H2,1-2H3 INCHIAUX=KKOVCJJSUZIJKM-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349923 SCANS=6896 51.94286 41771.476562 57.070839 72355.789062 58.844059 48723.199219 58.995861 78253.1875 61.01144 251650.484375 62.569908 43511.988281 75.015663 122646.570312 75.018242 302768.28125 75.026993 45333564.0 75.033791 209259.640625 75.035851 285701.90625 75.038521 88121.28125 80.722458 52457.5 83.069557 54898.816406 85.101959 112696.203125 86.081787 90097.632812 92.549812 220084.984375 284.330597 5545455.0 296.330475 784153.8125 310.346893 165454.953125 316.304047 114747.882812 322.410767 73284.71875 344.333893 27279162.0 344.420044 175427.75 367.236145 73455.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016349924 PEPMASS=383.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Octadecanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C24H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26-24(2)27/h25H,3-23H2,1-2H3,(H,26,27) INCHIAUX=PYZQERASKLIABT-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349924 SCANS=6897 50.090839 14020.082031 55.055019 18606.892578 60.04525 47121.824219 71.086357 30624.894531 72.04129 21512.619141 72.045097 444453.78125 72.081467 816246.5 83.534531 17370.685547 85.101738 28516.291016 95.847214 72337.789062 114.091492 7212306.0 114.108124 53511.984375 114.127563 31583.306641 131.117874 33012.484375 131.524368 21306.292969 151.608963 20194.599609 270.314575 297634.375 282.314819 75896.859375 300.387573 21866.714844 310.347198 35642.976562 322.347565 22425.353516 324.361755 4163273.0 337.365265 141818.078125 347.474579 24264.265625 366.37207 267624.0625 381.383087 24151.396484 383.295197 224562.546875 383.318573 133661.703125 383.398743 35256220.0 383.501617 224727.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349925 PEPMASS=383.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Octadecanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C24H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26-24(2)27/h25H,3-23H2,1-2H3,(H,26,27) INCHIAUX=PYZQERASKLIABT-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349925 SCANS=6898 54.556141 9106.522461 57.07056 13439.827148 57.461632 8931.794922 58.906471 8847.387695 60.045158 12642.575195 71.086258 16709.537109 72.045174 149143.796875 72.077789 14064.28125 72.081551 261027.890625 86.473061 10449.050781 92.549072 15595.017578 95.847954 21053.595703 96.530891 11086.584961 105.155907 11377.02832 114.091553 2539568.75 131.11824 16106.455078 180.472672 14235.414062 197.70697 11597.251953 215.616547 11672.938477 253.852844 12630.614258 270.315002 101006.101562 282.315186 40906.308594 322.346863 19232.697266 324.361847 1383229.125 337.365021 222082.65625 366.372803 92360.78125 383.399078 12420243.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349926 PEPMASS=383.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Octadecanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C24H50N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-22-19-20-23-26-24(2)27/h25H,3-23H2,1-2H3,(H,26,27) INCHIAUX=PYZQERASKLIABT-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:4561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349926 SCANS=6899 57.070702 2680.013184 59.826729 1820.888184 60.03553 1930.548828 69.070374 2424.312012 71.085968 6071.77832 72.045143 14399.727539 72.078392 2706.066406 72.081497 32722.722656 76.385368 2353.774658 83.086014 3658.407959 85.101402 2966.374756 92.548538 5428.19873 92.554581 4173.284668 95.08593 4375.838379 95.848709 6209.438965 102.037376 3914.357422 107.9002 2749.298828 114.091537 323502.4375 114.097656 6039.122559 126.932137 2463.660156 164.9198 4663.436035 170.190292 2868.878174 183.19223 3216.304932 188.201721 2909.930664 200.238068 3702.232178 201.240372 4588.393555 211.567108 2678.923584 212.236649 34175.101562 223.087601 2448.112305 243.196777 6165.825684 257.70993 2974.67627 270.31488 15637.451172 282.315094 4690.092773 324.361786 178854.921875 327.078674 5079.465332 366.372345 14463.501953 383.203735 6614.935059 383.271606 4548.758789 383.355743 58356.050781 383.398712 1343126.25 383.442688 123302.1875 383.527802 3646.858398 END IONS BEGIN IONS TITLE=CCMSLIB00016349927 PEPMASS=328.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C21H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h22-23H,2-21H2,1H3 INCHIAUX=RWRUGQKPFWDUSQ-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349927 SCANS=6900 57.0709 1281404.375 58.06599 2506659.75 65.292297 168240.015625 68.891937 167382.875 69.567268 172602.8125 71.086403 970917.3125 72.08149 238880.109375 72.983299 159151.015625 76.072121 186372.359375 76.076317 3669361.75 82.086937 726670.25 85.101883 1071720.5 87.342087 199248.5 92.550003 400331.21875 115.035858 207853.15625 158.980438 194689.3125 187.009399 202638.96875 270.311401 203979.421875 282.314545 964724.5 310.30954 389800.5625 310.346191 11923436.0 311.349762 3915186.5 328.183136 349275.375 328.229126 509539.71875 328.252106 876813.5 328.275208 2682369.25 328.291534 1608646.625 328.356598 382147360.0 328.421448 2091296.0 328.437958 2654373.5 328.460938 951850.0625 328.50882 601977.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349928 PEPMASS=328.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Octadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C21H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23/h22-23H,2-21H2,1H3 INCHIAUX=RWRUGQKPFWDUSQ-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349928 SCANS=6901 54.6441 51994.304688 57.07093 473953.3125 58.06601 915835.5 60.861351 65434.28125 71.005463 57422.3125 71.086281 668823.125 72.081001 85114.0 75.123001 62736.027344 76.076317 1572304.875 78.080406 64173.308594 82.087173 249875.09375 82.091492 86000.585938 85.101807 416676.53125 92.552437 223194.984375 103.843628 79533.359375 270.314423 109085.34375 282.315308 450110.625 286.278168 72131.296875 310.346252 4863700.5 310.383575 70828.960938 311.349457 317577.625 328.185089 125144.429688 328.229126 161312.9375 328.25238 345379.28125 328.275177 1017057.3125 328.292938 550920.1875 328.356842 144114608.0 328.4216 908870.75 328.437622 989108.625 328.462341 372153.1875 328.506866 146028.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016349929 PEPMASS=341.388 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C22H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23/h24H,2-23H2,1H3 INCHIAUX=KPEBVBYZPUKUFB-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349929 SCANS=6902 59.531528 8713.292969 60.801529 9445.864258 61.303848 7903.366211 67.989342 8519.984375 72.08149 2622057.25 81.089157 19352.003906 90.045326 9184.864258 92.553284 19551.396484 95.630257 8888.950195 116.419594 12555.842773 125.917297 9271.141602 131.117416 10488.65625 270.31543 105379.84375 312.417969 10535.71582 324.283447 45205.832031 324.361938 7195696.5 324.423279 35416.964844 324.442322 48379.773438 341.388397 2670732.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349930 PEPMASS=341.388 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C22H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23/h24H,2-23H2,1H3 INCHIAUX=KPEBVBYZPUKUFB-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349930 SCANS=6903 53.089119 232689.546875 53.39082 194518.015625 58.911121 197437.59375 60.712669 216978.203125 67.836037 203331.375 72.07309 855789.25 72.075104 379475.875 72.081467 121338896.0 72.089729 918884.125 81.08931 541957.25 85.101768 442837.9375 89.45211 225667.359375 92.553543 1048231.1875 103.660202 226651.546875 171.721512 218062.921875 248.647034 269799.0 254.441284 264904.4375 270.108185 275737.03125 270.315155 4685733.0 324.238342 378682.28125 324.282288 1905130.625 324.361847 311755904.0 324.423676 1793468.25 324.441864 2063658.75 341.302429 699918.3125 341.388306 112759632.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349931 PEPMASS=341.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Octadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C22H48N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-22-19-17-20-23/h24H,2-23H2,1H3 INCHIAUX=KPEBVBYZPUKUFB-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:4584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349931 SCANS=6904 50.538601 1717.05542 55.229221 1822.876465 60.959911 2143.741699 66.479462 2099.242188 72.081467 93147.804688 87.577003 1965.4646 88.087303 3742.364258 88.544144 2327.620117 91.60923 1991.88208 92.549042 6775.022461 92.555229 4302.831543 93.060768 2167.854248 97.100853 2181.953369 106.735764 2117.424805 156.17424 4686.351562 158.128204 5846.937988 172.16864 2168.672363 190.689346 2334.229004 198.221436 3480.400879 208.206543 5228.505371 210.221054 7187.037109 236.571411 2204.25 238.242508 2270.877441 254.211288 6853.374512 256.801636 2331.79126 270.315125 5226.019531 295.890747 2411.550781 324.361725 268332.8125 341.293823 4468.557617 341.349396 1802.552124 341.389557 44101.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016349932 PEPMASS=414.339 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C24H47NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(26)27)22-28-21-4-2/h4,23,25H,2-3,5-22H2,1H3,(H,26,27)/t23-/m0/s1 INCHIAUX=HXVIQXBCFPGSSB-QHCPKHFHSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349932 SCANS=6905 57.070648 31521.048828 58.99593 31029.009766 70.065933 38024.433594 71.086098 27623.396484 73.011299 6058685.5 85.101662 25414.767578 86.990349 53896.214844 88.039749 58421.253906 92.55294 85489.046875 97.101517 20128.255859 99.026604 121150.648438 105.305527 23838.017578 142.46315 18289.978516 144.994095 29925.490234 145.00824 121967.007812 145.013397 132238.421875 145.02269 271352.875 145.03154 16021221.0 145.055862 86368.289062 145.062241 40147.722656 145.075912 28240.417969 187.225403 20330.873047 194.033249 19419.369141 251.726959 21249.425781 268.298248 99814.515625 270.314911 585474.5 282.314758 126998.171875 290.063843 20501.535156 292.296844 24779.779297 294.314941 85970.179688 296.329132 23505.335938 326.28656 687231.0 327.306458 25287.501953 328.302185 122799.28125 340.32016 466146.84375 368.332245 97077.359375 372.292236 403123.46875 414.339081 7250402.0 427.920044 23014.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016349933 PEPMASS=414.34 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C24H47NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(26)27)22-28-21-4-2/h4,23,25H,2-3,5-22H2,1H3,(H,26,27)/t23-/m0/s1 INCHIAUX=HXVIQXBCFPGSSB-QHCPKHFHSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349933 SCANS=6906 52.363998 2353.044434 56.65131 3231.7771 57.070801 3011.178955 58.995819 5427.324707 68.266457 3372.62085 70.065872 7237.825684 71.086304 4362.728516 73.011383 936886.25 73.019913 6618.891602 73.029167 4920.925781 74.762253 3034.338135 74.797478 2601.115479 83.08596 3915.225586 85.101768 6353.282715 86.990562 6290.976562 88.022034 3142.264404 88.04007 3504.166016 92.54982 17980.96875 97.358963 2832.854492 99.026711 12879.791992 102.037827 3714.041016 145.008087 18563.798828 145.013474 14449.023438 145.022964 39951.925781 145.031677 2255337.5 145.056 13246.955078 157.88031 3874.649658 199.151321 11141.900391 232.901947 3291.845703 240.959259 3215.04541 242.193558 15650.804688 268.300232 12743.308594 270.315125 81631.726562 282.25293 3419.113281 282.315186 18959.625 292.30014 4040.527588 294.315613 12387.228516 326.287109 96748.523438 328.30307 13831.365234 330.318726 9022.40332 340.283813 2149.924561 340.320404 64420.859375 372.29184 50864.160156 382.348846 4237.934082 414.338623 915878.25 414.429443 12476.392578 END IONS BEGIN IONS TITLE=CCMSLIB00016349934 PEPMASS=414.343 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Octadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C24H47NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(26)27)22-28-21-4-2/h4,23,25H,2-3,5-22H2,1H3,(H,26,27)/t23-/m0/s1 INCHIAUX=HXVIQXBCFPGSSB-QHCPKHFHSA-N PUBMED=Octadecanal_Amine_batch5_P5_B8.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349934 SCANS=6907 51.149712 7112.520996 55.055099 22425.751953 57.07074 11114.541992 60.885818 8288.473633 61.011341 40763.816406 63.691681 8387.308594 69.070686 54494.734375 75.026711 20469.021484 81.07032 33389.113281 83.086121 114186.226562 87.026581 22303.050781 88.292458 8577.541016 90.037521 40672.789062 91.601639 9979.44043 92.548668 11544.430664 92.553864 30038.984375 95.05484 15221.538086 95.060829 415384.875 95.085739 42427.546875 96.063583 12677.80957 97.101662 107128.828125 102.010834 10008.793945 102.030693 19618.111328 102.037514 556936.5 102.042793 7718.246094 102.128098 15285.344727 103.591614 19108.060547 104.007843 40976.082031 104.046928 16198.682617 104.053177 189150.21875 111.116928 36699.945312 122.059914 10613.422852 131.037125 50033.015625 132.040176 24708.990234 133.034012 886386.1875 133.042236 11265.37793 136.074997 14074.467773 137.131866 15789.731445 143.036789 82308.078125 144.040482 72341.28125 145.033936 1555172.625 149.445541 9245.974609 162.060562 20081.552734 171.120056 16902.638672 182.19014 123509.742188 185.135132 17850.416016 188.107361 11410.892578 198.221725 13660.447266 199.151215 2200342.75 211.151688 13648.482422 213.16629 34309.433594 214.162338 9790.344727 215.724594 9155.458984 228.177963 27614.271484 230.193619 55623.464844 242.193207 2346934.5 242.244629 28444.484375 245.543701 10478.506836 274.218262 11255.612305 282.315308 89731.148438 302.538696 12250.25 326.247711 19060.412109 354.374207 15428.213867 354.408813 358423.5625 376.366547 42450.207031 382.349731 761024.625 382.392334 12788.55957 387.388367 70291.03125 412.329559 48379.5625 414.226837 45980.019531 414.334351 2135425.0 414.383118 6958026.0 414.521851 32370.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016349935 PEPMASS=239.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N2O5/c10-2-1-3-11-4-6(13)8(15)9(16)7(14)5-12/h6-9,11-16H,1-5,10H2/t6-,7+,8+,9+/m0/s1 INCHIAUX=ZACARSPCJDXSST-JQCXWYLXSA-N PUBMED=glucose_Amine_batch5_P5_D9.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349935 SCANS=6908 53.386559 1510.371948 53.42955 1457.838379 58.065819 2620.956299 62.673439 1520.303223 69.034233 2004.543335 79.13073 1867.72644 79.165443 2083.99292 82.925507 1787.483887 83.63726 1840.739624 92.553429 2626.974365 99.786057 2135.992676 107.049583 2462.725342 123.080612 2367.729492 182.101837 5185.166016 194.499847 2181.548584 197.09964 1798.396484 204.122742 10255.636719 220.114441 2164.595459 221.150162 2138.056641 222.132706 39503.390625 222.639908 1855.094727 239.159714 142722.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016349936 PEPMASS=415.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H26N2O10S/c17-4-9(19)12(22)11(21)8(18)3-15-6(13(23)24)1-2-10(20)16-7(5-27)14(25)26/h6-9,11-12,15,17-19,21-22,27H,1-5H2,(H,16,20)(H,23,24)(H,25,26)/t6-,7-,8-,9+,11+,12+/m0/s1 INCHIAUX=PTOXKWQCPVBJLK-NOEAPNPUSA-N PUBMED=glucose_Amine_batch5_P5_D9.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349936 SCANS=6909 70.171066 1871.915161 76.363449 2259.549805 76.788109 2429.833496 78.051529 2064.587646 84.044861 2755.143799 92.548531 2379.122314 92.553337 3744.610596 111.044434 7818.484375 114.995178 3169.412354 117.565376 2306.648193 129.05426 3584.712646 130.049805 12662.867188 142.032471 6050.467285 142.049835 6441.129883 164.919754 2606.375732 182.101822 11707.573242 188.037201 9410.174805 199.149399 2537.57373 208.188248 2242.435791 210.076248 2534.731201 222.075699 5273.746582 230.102829 3939.531982 234.043686 17370.890625 258.095886 4664.656738 266.12262 2657.062744 275.544067 2788.817139 276.107819 14747.419922 294.118317 11188.049805 337.253967 4430.401855 397.311035 12984.086914 415.137451 46906.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016349937 PEPMASS=290.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H23N3O5/c1-15(3-2-8-4-13-7-14-8)5-9(17)11(19)12(20)10(18)6-16/h4,7,9-12,16-20H,2-3,5-6H2,1H3,(H,13,14)/t9-,10+,11+,12+/m0/s1 INCHIAUX=OXZZINQIECSIJY-IRCOFANPSA-N PUBMED=glucose_Amine_batch5_P5_D9.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349937 SCANS=6910 64.689659 3826.284424 70.419357 3631.440918 72.541847 8231.72168 81.070351 9426.859375 83.049751 4615.063477 90.977287 45601.570312 92.550629 11670.076172 97.067253 5240.856445 97.076492 419408.34375 97.081688 4729.187012 101.03717 3981.177979 101.20578 4506.367188 109.076378 306878.21875 109.082657 6556.536621 116.0709 5942.143066 126.10273 73149.085938 129.054947 5222.559082 129.735703 3902.495361 138.102493 88088.78125 152.117661 28024.773438 158.964249 26736.486328 168.11232 5769.20459 176.091629 28348.388672 176.118164 14358.787109 190.133698 9541.243164 194.102127 43056.5625 206.12796 4859.783691 216.105835 4317.425293 218.12796 4434.312012 226.950073 4560.371094 272.160095 98246.578125 290.103302 21347.546875 290.116882 14920.623047 290.170685 2987736.75 290.224335 19435.150391 290.23764 20987.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016349938 PEPMASS=312.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H23N3O5/c1-15(3-2-8-4-13-7-14-8)5-9(17)11(19)12(20)10(18)6-16/h4,7,9-12,16-20H,2-3,5-6H2,1H3,(H,13,14)/t9-,10+,11+,12+/m0/s1 INCHIAUX=OXZZINQIECSIJY-IRCOFANPSA-N PUBMED=glucose_Amine_batch5_P5_D9.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349938 SCANS=6911 57.477509 4175.655273 60.952728 4158.586426 67.791649 3950.239258 68.625572 4273.82959 73.254951 4336.990723 78.037804 10323.683594 92.552238 7476.609375 110.33033 4674.554688 146.721985 4709.560059 148.083969 55512.113281 160.084808 5765.6875 187.057816 21981.496094 233.720078 4810.128418 312.0784 15096.859375 312.152405 3011411.75 312.359924 6998.192871 END IONS BEGIN IONS TITLE=CCMSLIB00016349939 PEPMASS=295.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N2O6/c1-8(16)14-5-3-2-4-13-6-9(17)11(19)12(20)10(18)7-15/h9-13,15,17-20H,2-7H2,1H3,(H,14,16)/t9-,10+,11+,12+/m0/s1 INCHIAUX=WFEBNFHQQOESDJ-IRCOFANPSA-N PUBMED=glucose_Amine_batch5_P5_D9.mzML:scan:1856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349939 SCANS=6912 58.59494 1735.392456 63.23967 1733.147217 73.257362 1820.23938 84.08139 1817.991943 86.089722 1988.264771 90.977173 20009.794922 92.548988 3572.779785 92.554047 4570.121582 97.07634 2545.469727 114.091667 31613.267578 120.905197 2045.072021 127.186813 1855.094971 131.117706 3259.37207 138.102783 2536.697998 143.117722 7116.09082 148.964371 4392.139648 158.963974 15137.105469 165.990677 15542.833008 170.016373 1972.987305 174.013916 11144.674805 190.97522 2583.535889 206.0401 1937.658691 226.951797 2968.561279 236.150192 2841.042725 277.174591 8088.593262 278.006561 3194.723145 295.032776 10659.951172 295.115906 4497.695801 295.185791 139186.890625 295.291962 5488.641602 295.320374 10178.249023 299.965698 2757.460449 306.038422 2377.411377 END IONS BEGIN IONS TITLE=CCMSLIB00016349940 PEPMASS=253.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H24N2O5/c11-3-1-2-4-12-5-7(14)9(16)10(17)8(15)6-13/h7-10,12-17H,1-6,11H2/t7-,8+,9+,10+/m0/s1 INCHIAUX=QZSGYYRGUSSSCX-SGIHWFKDSA-N PUBMED=glucose_Amine_batch5_P5_D9.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349940 SCANS=6913 57.04549 2504.764648 59.06118 4019.593018 61.02919 1760.415527 63.293381 2098.213379 63.639271 1573.585571 69.034073 6699.841797 71.050056 2926.00708 71.982773 28132.058594 72.08139 4503.211426 73.395767 1972.145996 75.056099 3208.0354 86.015388 60118.5 87.092278 24555.429688 89.107582 4200.9375 92.549927 7036.279785 92.555161 2973.401855 95.0495 2166.179688 99.044388 2343.625732 101.100998 2328.078613 101.107681 45813.796875 103.039162 2175.723145 111.044189 3788.966797 111.211052 2165.193115 113.059677 4933.71875 117.054657 6626.473145 117.065742 3018.583984 125.07119 4668.047363 129.05455 5178.555176 131.070084 7166.73584 143.081329 8501.285156 161.091614 10572.393555 179.102356 99564.210938 179.118408 3448.782959 197.113083 260502.875 212.088608 3764.233398 235.164719 15236.47168 253.175354 838775.0 253.229309 4921.469727 254.685989 2401.452148 END IONS BEGIN IONS TITLE=CCMSLIB00016349941 PEPMASS=253.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H24N2O5/c11-3-1-2-4-12-5-7(14)9(16)10(17)8(15)6-13/h7-10,12-17H,1-6,11H2/t7-,8+,9+,10+/m0/s1 INCHIAUX=QZSGYYRGUSSSCX-SGIHWFKDSA-N PUBMED=glucose_Amine_batch5_P5_D9.mzML:scan:1702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349941 SCANS=6914 56.718048 1490.045776 65.681686 1935.148438 72.081482 74214.234375 78.017906 3962.573242 79.654762 1799.597046 84.04496 20867.404297 84.081223 4262.043945 92.551262 1953.224243 106.996422 3815.442871 110.185867 2193.368164 121.410797 1884.217651 122.026909 7304.280762 124.022987 41356.449219 124.031258 4502.530273 129.054855 2252.197266 130.049942 33154.414062 132.054184 3783.611572 144.027786 7102.493164 164.091843 4713.19043 182.10199 46535.972656 184.888657 11582.250977 188.037552 2332.266357 190.032425 13290.329102 208.096359 3273.004639 218.13826 14692.563477 224.293533 1965.791992 236.040771 8695.487305 236.148743 107753.898438 253.065292 20430.998047 253.175247 179309.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016349942 PEPMASS=236.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccc(CO)o1 INCHI=InChI=1S/C8H14NO5P/c10-6-8-2-1-7(14-8)5-9-3-4-15(11,12)13/h1-2,9-10H,3-6H2,(H2,11,12,13) INCHIAUX=CIXIRHYXORHRDW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:2120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349942 SCANS=6915 59.052731 2715.452637 60.764912 1742.851196 65.84124 1889.580811 69.070831 2001.45166 77.343658 2164.33667 83.049797 14098.725586 83.056686 2509.778809 83.060959 27779.248047 87.044609 2267.460449 90.197906 2122.96875 91.054413 1896.141968 91.887398 1874.917725 92.551826 3664.85083 93.411789 2105.124512 95.060417 10512.776367 99.255257 2373.702881 108.020958 6156.967285 109.005142 9488.162109 111.04425 121584.648438 112.086983 18086.265625 121.06498 2513.220703 123.116539 3625.511963 126.031418 53815.015625 126.052696 2853.506592 126.10244 28286.759766 150.127716 5328.287598 154.158691 16699.693359 174.091278 2315.480713 190.026062 9158.77832 200.046249 7031.626465 218.057343 72842.117188 218.076157 2734.90625 218.128372 5873.861328 236.088409 13010.509766 236.107559 6504.251953 236.138962 9115.150391 236.16333 47495.664062 236.211655 1017869.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349943 PEPMASS=258.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccc(CO)o1 INCHI=InChI=1S/C8H14NO5P/c10-6-8-2-1-7(14-8)5-9-3-4-15(11,12)13/h1-2,9-10H,3-6H2,(H2,11,12,13) INCHIAUX=CIXIRHYXORHRDW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349943 SCANS=6916 50.48843 1845.372192 51.370281 1709.284058 53.565048 1667.656372 53.643959 1700.561279 69.033829 1969.671387 71.982773 15815.633789 83.045258 3014.364502 83.049751 32669.484375 86.015388 40069.582031 90.97702 6502.897949 92.549187 15392.5625 92.55555 4448.522949 100.01696 2211.279785 101.517212 2539.887451 101.971878 14223.339844 111.044296 251760.09375 119.982323 5296.104492 130.002792 212754.203125 130.987 3868.038818 132.041672 4700.166504 142.003174 5062.605957 143.22551 2239.717529 145.997406 6871.067383 147.988907 7143.645996 148.013214 1053441.125 148.0448 3736.398682 148.096741 6465.270508 158.030121 2922.406494 160.012924 22007.294922 166.023941 10034.342773 171.580948 2514.02417 177.909958 2723.015381 189.04007 6718.818359 194.033905 6546.400879 210.028931 3310.913574 212.007858 50648.328125 212.042953 4550.347168 212.062469 3164.476562 222.02861 68148.007812 230.018158 22283.072266 240.039215 255416.078125 240.060104 7277.551758 258.049896 645972.8125 258.074646 62584.59375 258.120361 101321.882812 258.19165 6686.973633 258.279205 5369.833008 END IONS BEGIN IONS TITLE=CCMSLIB00016349944 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccc(CO)o1)c1ccccc1 INCHI=InChI=1S/C14H15NO4/c16-9-12-7-6-11(19-12)8-15-13(14(17)18)10-4-2-1-3-5-10/h1-7,13,15-16H,8-9H2,(H,17,18) INCHIAUX=WYCHHOZEGBCBBY-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349944 SCANS=6917 55.055061 36580.179688 59.134109 2594.696045 60.095699 2723.159912 63.73307 2588.866699 65.039429 9611.685547 69.034187 14811.96875 78.439461 2612.192871 78.792999 2675.882568 83.049713 425267.09375 84.592331 2698.645996 92.549957 3774.15332 95.049393 5850.23877 106.065308 8117.172852 107.049133 6979.787598 109.028793 4117.052246 109.05233 20945.740234 111.028183 20940.666016 111.044281 2993795.25 111.06028 16171.142578 111.069359 5707.987305 111.077583 3591.115723 113.415588 3244.396484 121.06472 6635.347168 135.043915 100746.046875 135.054108 2873.251221 139.054581 12156.006836 151.090881 3514.135498 152.070221 57746.597656 156.838989 2788.419922 166.064255 4712.668457 179.085999 9011.882812 181.173462 3088.515869 197.096893 6308.71875 198.090714 12919.387695 204.116257 7566.178223 207.153809 10052.524414 235.147949 14443.164062 244.096039 10046.289062 245.145081 5446.562012 262.17926 9346.352539 262.214172 5238.404785 262.251617 5974.163086 END IONS BEGIN IONS TITLE=CCMSLIB00016349945 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccc(CO)o1)c1ccccc1 INCHI=InChI=1S/C14H15NO4/c16-9-12-7-6-11(19-12)8-15-13(14(17)18)10-4-2-1-3-5-10/h1-7,13,15-16H,8-9H2,(H,17,18) INCHIAUX=WYCHHOZEGBCBBY-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349945 SCANS=6918 59.06036 48039.550781 61.02306 45416.890625 81.034103 651976.5 83.049637 117760.632812 85.514664 46474.515625 89.03923 63850.082031 95.049591 306332.84375 96.044777 126099.195312 111.04438 807663.5 115.720322 55468.539062 118.064903 226437.203125 121.064972 373885.03125 128.061859 64557.09375 134.059555 197074.265625 135.043625 535253.5625 137.059387 94777.25 141.070023 83004.21875 143.085144 237549.25 146.059738 992665.25 146.566666 60891.6875 147.04364 163128.1875 148.038712 83196.320312 150.054794 80624.914062 151.062607 123827.429688 153.069824 619658.125 154.06546 108803.625 156.080582 107470.007812 157.064285 150803.46875 161.058868 179393.59375 161.994553 94333.132812 162.054672 61201544.0 162.082626 452016.9375 162.090347 129770.84375 163.039673 146595.328125 163.062378 2950691.25 164.070206 1647711.125 164.084427 64481.308594 167.048584 76210.984375 169.064362 200523.21875 170.096207 122608.390625 171.079926 420311.84375 175.074921 139485.40625 176.069504 73055.953125 180.079773 78036.890625 181.064377 1158149.375 182.060059 171537.84375 183.067123 114709.632812 183.288437 55998.332031 184.0504 97382.445312 184.075821 315694.4375 185.05925 414013.09375 186.054718 159592.546875 187.061417 147721.203125 187.075714 768844.8125 188.070511 545715.25 197.059219 419653.28125 198.091309 624126.0 199.056717 141505.203125 199.075073 2984036.25 200.070099 1614129.0 201.077972 1594625.25 202.085831 4225578.0 208.075363 157627.40625 209.058792 470569.25 214.087021 91137.101562 215.069778 3014165.5 215.091278 71525.734375 216.101837 843264.5625 217.085526 576120.5 226.062683 110926.734375 226.08577 3352022.5 227.069763 9082555.0 229.07254 258408.1875 232.096664 366221.03125 242.081268 115869.078125 244.096313 21694530.0 244.14772 174889.5 245.080338 321859.0 262.106903 2104984.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349946 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccc(CO)o1)c1ccccc1 INCHI=InChI=1S/C14H15NO4/c16-9-12-7-6-11(19-12)8-15-13(14(17)18)10-4-2-1-3-5-10/h1-7,13,15-16H,8-9H2,(H,17,18) INCHIAUX=WYCHHOZEGBCBBY-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349946 SCANS=6919 55.055031 15683.542969 65.039436 4035.61377 69.034233 9890.234375 71.982597 14102.722656 75.020714 2001.370117 79.05484 2356.563477 81.034187 3987.123047 83.049713 204768.671875 83.053436 4416.675781 85.019043 31914.5 90.977173 55932.273438 102.493553 2724.256592 106.065193 6192.507324 107.049011 3419.98584 109.052727 6815.175293 111.044281 1535991.625 111.060539 9813.943359 121.064919 33199.988281 135.035248 1735.484863 135.043915 57045.203125 142.15889 9539.178711 146.059326 3793.153809 152.070435 33141.558594 152.106537 4789.046875 158.963974 15946.849609 160.291458 2642.761475 162.054703 369473.96875 163.062546 18563.892578 164.070343 10056.839844 181.063797 5712.641602 187.075729 4680.017578 188.070221 4536.18457 197.059662 2707.184082 198.091431 12495.454102 199.075058 13678.875 200.06955 7698.411621 201.078476 8985.898438 202.085815 24032.037109 207.95697 15370.460938 209.058807 4180.858398 211.579575 2700.787354 215.070236 15480.635742 216.101395 5583.168457 226.085663 22949.972656 226.960236 2305.836182 227.069733 53666.957031 242.868469 2473.282471 244.096359 166286.359375 244.204971 3415.443115 262.0755 29341.291016 262.106018 22528.097656 262.186249 3535.043213 262.216003 183088.046875 262.246552 2825.066406 262.255371 3904.792725 END IONS BEGIN IONS TITLE=CCMSLIB00016349947 PEPMASS=284.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccc(CO)o1)c1ccccc1 INCHI=InChI=1S/C14H15NO4/c16-9-12-7-6-11(19-12)8-15-13(14(17)18)10-4-2-1-3-5-10/h1-7,13,15-16H,8-9H2,(H,17,18) INCHIAUX=WYCHHOZEGBCBBY-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349947 SCANS=6920 52.098969 111542.570312 55.054871 124290.96875 59.847469 150381.59375 83.04985 1190666.25 92.553337 828830.9375 111.044312 9747516.0 114.1026 118560.71875 118.229591 147021.078125 128.047287 220394.921875 128.087982 146810.375 129.030838 1670578.5 129.037994 138982.34375 133.026016 286186.65625 142.062561 535614.5625 150.027664 441101.46875 150.052444 73886464.0 157.025864 6756586.0 165.110138 403811.6875 174.052414 21225316.0 175.036514 3725590.5 175.05101 280770.28125 192.062988 244684.78125 210.088821 176275.25 224.158234 226324.703125 240.100052 354926.1875 266.079254 301390.84375 282.938629 180575.0 284.088837 27024672.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349948 PEPMASS=337.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccc(CO)o1 INCHI=InChI=1S/C15H16N2O7/c18-8-11-3-2-10(24-11)7-16-12(15(20)21)5-9-1-4-14(19)13(6-9)17(22)23/h1-4,6,12,16,18-19H,5,7-8H2,(H,20,21)/t12-/m0/s1 INCHIAUX=SCISDFVLEBWVBN-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349948 SCANS=6921 53.04607 8937.799805 55.052509 16964.177734 55.055069 263527.21875 65.039322 92612.234375 69.03421 145720.578125 72.081444 35200.378906 80.026131 11361.230469 82.04187 14916.364258 83.049713 2831217.0 84.081367 46578.035156 92.548317 20543.259766 92.554268 20310.376953 93.033981 31069.480469 95.049423 34890.902344 100.112312 53862.007812 109.052391 101709.351562 110.06031 58514.914062 110.481743 20099.853516 111.014832 22863.705078 111.028236 104015.742188 111.031822 81578.898438 111.044281 15749538.0 111.060562 96312.09375 111.064789 41382.511719 111.61058 20325.347656 112.047417 11215.230469 120.439697 10456.775391 126.102509 37164.511719 139.075729 19003.464844 144.112885 25304.3125 149.308899 10646.267578 164.105865 13632.668945 178.122116 45050.003906 179.125717 65271.78125 181.060425 134327.515625 182.117752 115473.664062 189.134262 216123.171875 199.13559 23659.595703 200.138519 17624.175781 210.039261 15284.94043 210.148758 26054.304688 210.219986 13143.236328 221.146622 15375.632812 227.065506 31545.095703 227.174332 23461.089844 237.170303 54536.324219 238.172974 93290.710938 273.243652 12080.795898 282.162628 22655.570312 299.170807 463376.03125 309.169891 11896.803711 310.176697 66630.039062 319.092316 20860.091797 320.303619 12542.701172 337.209229 44617.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016349949 PEPMASS=301.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccc(CO)o3)c2c1 INCHI=InChI=1S/C17H20N2O3/c1-21-13-4-5-17-16(8-13)12(9-19-17)6-7-18-10-14-2-3-15(11-20)22-14/h2-5,8-9,18-20H,6-7,10-11H2,1H3 INCHIAUX=AWNGLDQLNPAYDI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349949 SCANS=6922 55.018761 51638.53125 55.055069 623742.125 65.039413 212258.828125 69.034203 301858.78125 76.561821 50899.417969 83.049713 7183345.5 83.053413 129020.023438 83.054878 116302.101562 92.554169 164315.4375 95.049599 1695689.25 111.024094 106967.882812 111.044289 48660668.0 111.060173 284718.1875 129.36441 63174.1875 137.059723 94414.929688 141.410507 61817.660156 144.127228 62065.75 147.067673 58823.398438 148.075348 156495.453125 154.158737 104552.609375 155.072739 69911.859375 159.067688 217426.390625 160.075531 2209087.0 162.090958 586377.8125 169.051834 82913.179688 169.075623 380982.0 170.083572 2586421.0 171.091812 175643.875 172.075378 588753.4375 173.083054 330339.4375 174.091156 15356001.0 181.087265 70353.867188 183.06749 167876.625 184.07547 1807932.375 185.069031 81370.078125 185.08345 449072.90625 186.077881 615093.75 186.09137 1402925.5 188.093781 149769.328125 188.107651 931563.5625 189.102112 724652.875 190.085052 114610.273438 191.118057 584568.25 192.080383 156225.21875 193.086578 103103.898438 194.097839 66442.054688 195.104523 146195.921875 196.074432 92044.140625 197.083527 670861.8125 198.090912 1192012.875 201.101944 13451588.0 202.0867 295790.1875 203.117828 195658.1875 205.088181 150866.6875 206.096146 72113.578125 207.068085 196299.453125 207.103973 238087.015625 208.075394 253458.828125 209.083527 147161.90625 210.091354 477021.0625 211.098495 465644.65625 212.107956 423458.78125 217.088623 230814.9375 220.075546 90121.054688 221.081848 95792.242188 222.091034 1271075.75 223.098724 1417342.25 224.106537 1386629.0 225.080429 57888.515625 225.100357 198559.421875 225.117111 178426.109375 226.122421 637369.8125 233.082977 271622.65625 234.090881 267362.34375 235.098953 779179.3125 236.070236 270391.84375 236.107239 511682.5625 238.085251 75634.820312 238.122223 1840561.5 239.093887 169895.765625 240.076645 64224.15625 240.101501 2293070.0 248.106415 745881.625 250.085953 103987.820312 251.073654 36463.597656 251.093536 1801484.125 251.119705 69894.515625 252.10112 64818.15625 253.109421 166568.90625 254.117096 9725343.0 256.13269 100647.65625 264.103119 90751.5625 266.117065 19625394.0 283.143402 613353.625 284.062622 91128.40625 284.127625 15272928.0 301.154755 200533.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016349950 PEPMASS=301.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccc(CO)o3)c2c1 INCHI=InChI=1S/C17H20N2O3/c1-21-13-4-5-17-16(8-13)12(9-19-17)6-7-18-10-14-2-3-15(11-20)22-14/h2-5,8-9,18-20H,6-7,10-11H2,1H3 INCHIAUX=AWNGLDQLNPAYDI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349950 SCANS=6923 52.781551 34255.234375 55.05508 334373.6875 65.03936 91047.695312 69.034103 140123.328125 71.352692 44118.648438 75.807922 50371.855469 83.044708 100415.101562 83.049767 3457803.25 83.05378 64553.589844 83.054939 122060.929688 85.279221 45586.324219 91.557533 42406.289062 92.551971 362713.0625 95.049622 878267.8125 111.044342 23659490.0 111.060028 129045.484375 111.176804 46733.699219 114.52433 43806.496094 130.066177 48621.726562 155.073395 69200.78125 159.067551 131976.5625 160.075577 1009774.5625 160.088638 69328.335938 162.0914 205569.9375 169.076141 162806.75 170.083664 1253840.5 171.091125 85727.46875 172.075211 258237.40625 173.083771 142805.734375 174.091217 7557492.0 183.067856 85480.742188 184.075516 1010366.75 185.083115 265045.25 186.077011 311723.03125 186.092285 717333.125 188.094681 57867.136719 188.107864 367410.46875 189.10228 311283.46875 190.085846 68848.085938 191.117538 271266.25 193.088272 83910.960938 195.10405 56362.652344 196.075775 65187.121094 197.083618 344314.6875 198.091461 536073.375 201.102051 6330453.5 202.085983 180636.65625 203.118057 74693.117188 205.088074 77928.085938 206.096298 62772.003906 207.103836 68130.421875 208.07457 98362.953125 209.082687 76543.453125 210.090515 224768.171875 211.098587 280472.9375 212.108322 121790.117188 220.075531 67878.835938 221.082733 64287.125 222.091141 683302.625 223.098862 559635.375 224.106796 611105.875 225.098816 86998.71875 225.117447 68474.570312 226.121521 254183.796875 233.083511 65927.421875 234.091644 73963.515625 235.099136 402313.0625 236.07048 90219.757812 236.107407 239606.5625 237.115616 59956.304688 238.122391 889787.125 239.094833 75534.84375 240.101456 946519.4375 248.106674 367806.25 250.087036 66791.359375 251.09375 851873.9375 252.101517 76893.796875 254.096527 91925.257812 254.117172 4384635.0 256.130859 66653.726562 266.117249 9318544.0 283.143707 329671.59375 284.127747 6975932.5 301.152405 74430.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016349951 PEPMASS=241.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C11H20N4O2/c12-11(13)15-6-2-1-5-14-7-9-3-4-10(8-16)17-9/h3-4,14,16H,1-2,5-8H2,(H4,12,13,15) INCHIAUX=WDADDSZLOZDCPK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349951 SCANS=6924 51.428001 267803.4375 55.055031 406924.375 57.727772 303606.9375 59.727829 325778.4375 60.056438 7882881.0 60.29052 282163.03125 65.039673 299704.59375 69.033867 312970.75 70.065842 2881502.75 72.081497 22338414.0 83.049744 10562616.0 88.188339 339667.3125 90.977127 443213.375 92.551132 724896.1875 93.05883 380173.6875 95.049683 389050.125 97.0765 3249367.25 97.30883 344392.96875 104.158821 339127.46875 104.992058 644704.1875 106.402008 339094.6875 110.053497 544729.375 110.06044 7020164.0 111.028664 841489.3125 111.044319 127071664.0 112.08709 1549096.5 114.102798 71588448.0 114.747887 348397.34375 131.129089 60321624.0 136.112488 441656.09375 143.129059 650262.375 152.081696 11018656.0 161.10881 565433.5 163.12236 426060.46875 164.106857 37311528.0 170.092484 1158798.75 181.134384 575108.3125 182.104584 473735.96875 182.117432 23484174.0 205.144104 640713.5625 206.12851 11754589.0 223.132477 408129.84375 223.136993 203093.9375 223.154968 12726572.0 224.139313 1232736.375 240.736465 332314.0625 241.115387 1044441.5625 241.165543 168213648.0 260.613953 366700.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349952 PEPMASS=263.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1ccc(CO)o1 INCHI=InChI=1S/C11H20N4O2/c12-11(13)15-6-2-1-5-14-7-9-3-4-10(8-16)17-9/h3-4,14,16H,1-2,5-8H2,(H4,12,13,15) INCHIAUX=WDADDSZLOZDCPK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349952 SCANS=6925 55.280621 9936.950195 61.636059 7170.199219 65.785728 17269.654297 90.977081 9666.145508 92.551033 12771.087891 133.72081 7967.442871 171.489624 10495.96875 221.125717 1796084.375 235.500275 11430.543945 245.1362 9811.87793 246.120773 91927.484375 263.07254 19911.941406 263.089355 56643.03125 263.100952 46449.546875 263.1474 8469014.0 263.193756 52908.855469 263.205292 63817.34375 263.238434 11673.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016349953 PEPMASS=241.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1ccc(CO)o1 INCHI=InChI=1S/C11H20N4O2/c12-5-1-2-6-14-11(13)15-7-9-3-4-10(8-16)17-9/h3-4,16H,1-2,5-8,12H2,(H3,13,14,15) INCHIAUX=FDQHZKOTXYLFKM-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349953 SCANS=6926 51.428001 267803.4375 55.055031 406924.375 57.727772 303606.9375 59.727829 325778.4375 60.056438 7882881.0 60.29052 282163.03125 65.039673 299704.59375 69.033867 312970.75 70.065842 2881502.75 72.081497 22338414.0 83.049744 10562616.0 88.188339 339667.3125 90.977127 443213.375 92.551132 724896.1875 93.05883 380173.6875 95.049683 389050.125 97.0765 3249367.25 97.30883 344392.96875 104.158821 339127.46875 104.992058 644704.1875 106.402008 339094.6875 110.053497 544729.375 110.06044 7020164.0 111.028664 841489.3125 111.044319 127071664.0 112.08709 1549096.5 114.102798 71588448.0 114.747887 348397.34375 131.129089 60321624.0 136.112488 441656.09375 143.129059 650262.375 152.081696 11018656.0 161.10881 565433.5 163.12236 426060.46875 164.106857 37311528.0 170.092484 1158798.75 181.134384 575108.3125 182.104584 473735.96875 182.117432 23484174.0 205.144104 640713.5625 206.12851 11754589.0 223.132477 408129.84375 223.136993 203093.9375 223.154968 12726572.0 224.139313 1232736.375 240.736465 332314.0625 241.115387 1044441.5625 241.165543 168213648.0 260.613953 366700.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349954 PEPMASS=263.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1ccc(CO)o1 INCHI=InChI=1S/C11H20N4O2/c12-5-1-2-6-14-11(13)15-7-9-3-4-10(8-16)17-9/h3-4,16H,1-2,5-8,12H2,(H3,13,14,15) INCHIAUX=FDQHZKOTXYLFKM-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349954 SCANS=6927 55.280621 9936.950195 61.636059 7170.199219 65.785728 17269.654297 90.977081 9666.145508 92.551033 12771.087891 133.72081 7967.442871 171.489624 10495.96875 221.125717 1796084.375 235.500275 11430.543945 245.1362 9811.87793 246.120773 91927.484375 263.07254 19911.941406 263.089355 56643.03125 263.100952 46449.546875 263.1474 8469014.0 263.193756 52908.855469 263.205292 63817.34375 263.238434 11673.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016349955 PEPMASS=287.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccc(CO)o1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H18N4O5/c12-9(10(17)18)3-4-19-15-11(13)14-5-7-1-2-8(6-16)20-7/h1-2,9,16H,3-6,12H2,(H,17,18)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=CFGIHQINCALVOU-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349955 SCANS=6928 51.02404 3541.574951 52.031738 3847.111328 52.989052 3323.26123 53.039398 3243.048096 55.018959 4138.486328 55.05505 49433.230469 56.050339 14381.823242 58.04108 12036.735352 58.856468 4114.248535 59.049 4750.469727 59.209862 3519.125977 60.056549 5224.220215 61.015671 3186.986572 65.039238 23430.597656 69.034126 26107.570312 70.439346 3167.100586 70.530724 2745.544189 72.045097 55178.550781 74.024422 4294.468262 74.060768 38751.597656 75.04361 3776.299561 75.342537 3287.550293 76.051163 344949.875 80.077461 3430.984375 81.03447 4381.428711 82.065521 7149.753906 83.039253 5081.530273 83.04969 780310.5625 93.034157 3705.79248 94.065826 4103.32666 95.049469 49837.375 102.05526 26173.988281 102.066353 8041.26123 108.044411 11715.382812 108.0811 12999.462891 110.060341 30289.121094 111.006264 4714.07373 111.014427 8159.885742 111.027992 41885.046875 111.04425 6144298.0 111.05674 34630.285156 111.060204 35779.046875 111.069588 8976.533203 111.077873 6887.46875 112.075653 5472.124512 113.059822 8244.661133 114.066391 23517.771484 116.08194 462791.65625 117.067108 5703.305664 118.049927 294114.875 120.065521 45361.769531 122.06041 5160.032715 122.071342 6463.783691 122.096474 7545.37207 126.091347 5473.296387 130.086426 6236.940918 131.09259 77540.507812 132.078064 8145.027832 135.076385 19442.921875 136.075775 5613.602539 138.091797 6407.232422 140.106857 8883.589844 146.255951 3985.592041 150.066162 13053.06543 150.091049 47604.148438 151.073975 16316.081055 153.066483 4923.909668 159.087433 143211.125 160.04451 6914.846191 160.071381 1203149.125 160.098587 5343.211914 161.070969 9135.454102 162.019318 57402.199219 162.054611 15085.710938 165.390732 4440.122559 166.086319 58455.644531 168.077271 12214.710938 168.101639 166584.34375 170.059586 5097.385742 177.038315 5929.002441 177.056549 11966.487305 177.065659 32032.597656 177.072998 20200.912109 177.097931 4380167.5 177.129913 29616.832031 177.148071 5946.261719 177.166595 5567.36084 184.001114 207357.609375 184.017868 7501.990723 187.08638 12264.788086 189.097931 5374.280273 193.108276 12042.641602 194.0811 15620.59082 197.139282 8659.731445 208.107193 8168.300781 209.103546 5348.830566 221.102188 4024.510254 225.133743 59923.621094 227.102753 8269.720703 231.350113 3935.977051 240.100922 10261.52832 241.128647 16768.214844 252.099991 15737.990234 269.124084 100449.6875 270.111115 12396.424805 287.134521 426228.28125 287.246185 8067.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016349956 PEPMASS=309.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccc(CO)o1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H18N4O5/c12-9(10(17)18)3-4-19-15-11(13)14-5-7-1-2-8(6-16)20-7/h1-2,9,16H,3-6,12H2,(H,17,18)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=CFGIHQINCALVOU-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349956 SCANS=6929 53.677059 6931.004395 54.571758 6094.929688 55.055069 9689.094727 57.206322 6128.449219 62.940441 6218.224609 65.011719 8591.833984 69.03434 9708.731445 70.065666 17740.021484 72.081467 258947.515625 72.084808 4077.322998 72.08551 8160.29541 72.951393 6334.67627 81.030296 27761.136719 82.037788 15387.523438 83.049667 187695.453125 84.081329 20172.695312 89.107826 25177.958984 90.97715 22015.068359 92.550331 49123.855469 95.049477 23499.378906 96.042397 55766.691406 97.025101 24539.710938 98.032921 133438.890625 104.992439 24593.601562 108.053398 7887.880859 110.021378 44829.859375 110.060127 28783.890625 111.044273 2234415.0 120.070686 8339.948242 124.036743 69382.78125 131.034042 29053.951172 134.032623 91221.5 135.016251 11954.205078 136.112 13589.898438 139.047638 101605.304688 140.031601 463804.75 148.035782 17723.701172 150.052353 18771.21875 152.042801 138196.71875 153.074463 48354.230469 157.165756 7527.503906 158.964005 15191.21582 159.065262 14871.4375 162.052414 34987.378906 164.043015 15563.953125 164.10675 201393.859375 167.090363 37493.042969 172.073105 22946.445312 172.979599 25711.386719 176.067886 28189.679688 177.076965 9448.654297 180.101578 26828.484375 180.125107 10968.655273 181.055679 7465.665039 181.069214 305005.21875 181.13324 91614.875 182.053436 1594813.125 182.11734 545632.125 184.001236 335027.96875 184.017822 13858.789062 188.068069 22889.931641 190.058746 15643.8125 190.083481 58445.136719 191.054031 11085.057617 191.06958 34322.023438 192.073746 12537.477539 197.128342 11616.642578 198.072159 14396.469727 199.07991 2797075.75 199.143509 331445.59375 199.15947 6403.937988 202.085983 10698.436523 206.042252 8221.34375 206.078735 9967.810547 208.068939 26456.236328 211.079239 21850.054688 216.060989 12382.958008 231.371307 8005.915527 234.038544 11220.828125 234.073257 696745.125 247.115723 121569.4375 249.083969 526262.1875 250.068512 17857.080078 265.126434 31928.814453 273.159027 23382.882812 291.105743 176534.796875 291.168793 30815.779297 292.090515 39960.320312 309.116364 3653891.25 309.173309 460837.5 309.210785 12654.137695 333.721466 7413.412109 END IONS BEGIN IONS TITLE=CCMSLIB00016349957 PEPMASS=287.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H18N4O5/c12-11(13)15-19-4-3-9(10(17)18)14-5-7-1-2-8(6-16)20-7/h1-2,9,14,16H,3-6H2,(H,17,18)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=OQPKAPGZZRPNSP-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349957 SCANS=6930 51.02404 3541.574951 52.031738 3847.111328 52.989052 3323.26123 53.039398 3243.048096 55.018959 4138.486328 55.05505 49433.230469 56.050339 14381.823242 58.04108 12036.735352 58.856468 4114.248535 59.049 4750.469727 59.209862 3519.125977 60.056549 5224.220215 61.015671 3186.986572 65.039238 23430.597656 69.034126 26107.570312 70.439346 3167.100586 70.530724 2745.544189 72.045097 55178.550781 74.024422 4294.468262 74.060768 38751.597656 75.04361 3776.299561 75.342537 3287.550293 76.051163 344949.875 80.077461 3430.984375 81.03447 4381.428711 82.065521 7149.753906 83.039253 5081.530273 83.04969 780310.5625 93.034157 3705.79248 94.065826 4103.32666 95.049469 49837.375 102.05526 26173.988281 102.066353 8041.26123 108.044411 11715.382812 108.0811 12999.462891 110.060341 30289.121094 111.006264 4714.07373 111.014427 8159.885742 111.027992 41885.046875 111.04425 6144298.0 111.05674 34630.285156 111.060204 35779.046875 111.069588 8976.533203 111.077873 6887.46875 112.075653 5472.124512 113.059822 8244.661133 114.066391 23517.771484 116.08194 462791.65625 117.067108 5703.305664 118.049927 294114.875 120.065521 45361.769531 122.06041 5160.032715 122.071342 6463.783691 122.096474 7545.37207 126.091347 5473.296387 130.086426 6236.940918 131.09259 77540.507812 132.078064 8145.027832 135.076385 19442.921875 136.075775 5613.602539 138.091797 6407.232422 140.106857 8883.589844 146.255951 3985.592041 150.066162 13053.06543 150.091049 47604.148438 151.073975 16316.081055 153.066483 4923.909668 159.087433 143211.125 160.04451 6914.846191 160.071381 1203149.125 160.098587 5343.211914 161.070969 9135.454102 162.019318 57402.199219 162.054611 15085.710938 165.390732 4440.122559 166.086319 58455.644531 168.077271 12214.710938 168.101639 166584.34375 170.059586 5097.385742 177.038315 5929.002441 177.056549 11966.487305 177.065659 32032.597656 177.072998 20200.912109 177.097931 4380167.5 177.129913 29616.832031 177.148071 5946.261719 177.166595 5567.36084 184.001114 207357.609375 184.017868 7501.990723 187.08638 12264.788086 189.097931 5374.280273 193.108276 12042.641602 194.0811 15620.59082 197.139282 8659.731445 208.107193 8168.300781 209.103546 5348.830566 221.102188 4024.510254 225.133743 59923.621094 227.102753 8269.720703 231.350113 3935.977051 240.100922 10261.52832 241.128647 16768.214844 252.099991 15737.990234 269.124084 100449.6875 270.111115 12396.424805 287.134521 426228.28125 287.246185 8067.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016349958 PEPMASS=309.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H18N4O5/c12-11(13)15-19-4-3-9(10(17)18)14-5-7-1-2-8(6-16)20-7/h1-2,9,14,16H,3-6H2,(H,17,18)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=OQPKAPGZZRPNSP-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349958 SCANS=6931 53.677059 6931.004395 54.571758 6094.929688 55.055069 9689.094727 57.206322 6128.449219 62.940441 6218.224609 65.011719 8591.833984 69.03434 9708.731445 70.065666 17740.021484 72.081467 258947.515625 72.084808 4077.322998 72.08551 8160.29541 72.951393 6334.67627 81.030296 27761.136719 82.037788 15387.523438 83.049667 187695.453125 84.081329 20172.695312 89.107826 25177.958984 90.97715 22015.068359 92.550331 49123.855469 95.049477 23499.378906 96.042397 55766.691406 97.025101 24539.710938 98.032921 133438.890625 104.992439 24593.601562 108.053398 7887.880859 110.021378 44829.859375 110.060127 28783.890625 111.044273 2234415.0 120.070686 8339.948242 124.036743 69382.78125 131.034042 29053.951172 134.032623 91221.5 135.016251 11954.205078 136.112 13589.898438 139.047638 101605.304688 140.031601 463804.75 148.035782 17723.701172 150.052353 18771.21875 152.042801 138196.71875 153.074463 48354.230469 157.165756 7527.503906 158.964005 15191.21582 159.065262 14871.4375 162.052414 34987.378906 164.043015 15563.953125 164.10675 201393.859375 167.090363 37493.042969 172.073105 22946.445312 172.979599 25711.386719 176.067886 28189.679688 177.076965 9448.654297 180.101578 26828.484375 180.125107 10968.655273 181.055679 7465.665039 181.069214 305005.21875 181.13324 91614.875 182.053436 1594813.125 182.11734 545632.125 184.001236 335027.96875 184.017822 13858.789062 188.068069 22889.931641 190.058746 15643.8125 190.083481 58445.136719 191.054031 11085.057617 191.06958 34322.023438 192.073746 12537.477539 197.128342 11616.642578 198.072159 14396.469727 199.07991 2797075.75 199.143509 331445.59375 199.15947 6403.937988 202.085983 10698.436523 206.042252 8221.34375 206.078735 9967.810547 208.068939 26456.236328 211.079239 21850.054688 216.060989 12382.958008 231.371307 8005.915527 234.038544 11220.828125 234.073257 696745.125 247.115723 121569.4375 249.083969 526262.1875 250.068512 17857.080078 265.126434 31928.814453 273.159027 23382.882812 291.105743 176534.796875 291.168793 30815.779297 292.090515 39960.320312 309.116364 3653891.25 309.173309 460837.5 309.210785 12654.137695 333.721466 7413.412109 END IONS BEGIN IONS TITLE=CCMSLIB00016349959 PEPMASS=264.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2ccc(O)c(O)c2)o1 INCHI=InChI=1S/C14H17NO4/c16-9-12-3-2-11(19-12)8-15-6-5-10-1-4-13(17)14(18)7-10/h1-4,7,15-18H,5-6,8-9H2 INCHIAUX=BXVSOOBQCAGNJJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349959 SCANS=6932 51.023849 71703.375 55.05505 957518.125 61.085388 69664.054688 65.039383 416941.875 69.034271 584586.6875 82.042252 111864.21875 83.04969 13718382.0 83.060341 157099.703125 91.054878 103544.96875 92.552353 560383.875 95.049171 93611.085938 95.060997 99682.867188 111.009979 119980.34375 111.019493 122840.789062 111.028221 694914.0 111.031799 523375.875 111.044258 106532456.0 111.060493 616536.0 111.074158 101312.664062 118.065353 261755.734375 119.049637 101301.601562 137.059525 10373507.0 146.06012 882232.5625 152.070892 182739.03125 153.054459 362170.125 154.072952 179528.875 154.085953 5291747.0 154.133667 1879753.875 161.059189 134806.265625 162.054672 411678.25 163.058411 165919.234375 164.07074 1717518.875 183.079819 221158.59375 187.075104 132901.359375 188.070465 836892.625 199.821274 89808.960938 204.112854 303287.1875 211.075043 208001.078125 228.101135 101877.40625 229.087402 454721.125 246.104935 315919.84375 246.158691 175303.65625 250.045792 98406.296875 264.122131 801534.125 264.169922 480351.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016349960 PEPMASS=214.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccc(CO)o1 INCHI=InChI=1S/C10H15NO4/c12-7-9-4-3-8(15-9)6-11-5-1-2-10(13)14/h3-4,11-12H,1-2,5-7H2,(H,13,14) INCHIAUX=QHQWPGNPCQAMDA-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349960 SCANS=6933 51.883331 228383.640625 52.039539 236589.96875 55.055019 3421687.5 61.198002 268361.96875 65.039307 1408062.625 67.055 416322.21875 69.034157 2250703.0 73.245239 245637.109375 73.577408 400212.40625 80.349274 267459.96875 83.049713 56240956.0 84.826767 270467.15625 86.056091 369760.625 86.060577 2030068.375 87.044594 6336771.0 92.550941 1751708.625 93.034126 420727.28125 104.070908 25823408.0 109.052353 1051599.0 110.060806 666790.9375 111.014412 688866.3125 111.028137 3629586.0 111.044281 550174592.0 111.060471 3132437.0 111.069603 725420.3125 111.078827 532250.3125 120.115646 307788.5625 178.086365 1654943.625 196.096603 5309061.5 208.024994 338161.375 214.106979 3624501.75 END IONS BEGIN IONS TITLE=CCMSLIB00016349961 PEPMASS=214.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccc(CO)o1 INCHI=InChI=1S/C10H15NO4/c12-7-9-4-3-8(15-9)6-11-5-1-2-10(13)14/h3-4,11-12H,1-2,5-7H2,(H,13,14) INCHIAUX=QHQWPGNPCQAMDA-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349961 SCANS=6934 50.23674 54770.132812 51.42305 43642.855469 52.61755 48717.585938 55.018349 63147.222656 55.055012 418660.0625 61.757462 52065.042969 65.039207 188288.125 69.034142 272260.46875 75.258362 58500.164062 82.175697 59961.441406 83.049683 7177953.0 83.053703 92262.351562 83.055008 118524.046875 86.060349 241756.796875 87.04454 885007.5625 92.554283 88235.421875 104.070847 3444677.25 109.052299 124947.078125 111.014099 97147.554688 111.028168 404125.59375 111.031837 371392.21875 111.044243 72208320.0 111.060272 473710.4375 111.069107 112866.640625 161.824585 67080.171875 171.138107 86491.53125 178.086456 192407.46875 196.096603 564156.875 214.106415 444284.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016349962 PEPMASS=222.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2c[nH]cn2)o1 INCHI=InChI=1S/C11H15N3O2/c15-7-11-2-1-10(16-11)6-12-4-3-9-5-13-8-14-9/h1-2,5,8,12,15H,3-4,6-7H2,(H,13,14) INCHIAUX=LLHCVEUFWRYCCB-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349962 SCANS=6935 53.84655 5333.783691 55.05505 18920.050781 65.039284 8680.765625 69.034073 10864.245117 71.982719 636025.5 71.986008 9958.742188 71.986923 14105.147461 76.972687 5906.505859 81.04493 6187.074707 82.065628 7699.254395 83.044563 12741.143555 83.049667 320492.875 83.053413 4565.984863 83.054916 5604.152344 83.060768 76610.585938 86.015327 689195.3125 86.019333 12782.631836 88.751999 5888.871094 90.977058 1535249.0 92.548683 14757.581055 92.554863 13063.84375 94.065292 10704.910156 95.049454 20406.599609 95.054619 11941.676758 95.060753 297456.09375 110.06044 51022.28125 110.071632 25041.775391 111.023537 9478.674805 111.04422 3150610.5 111.060089 24521.886719 112.087051 2522315.75 112.10289 17875.978516 113.086113 5541.866699 122.060387 27925.175781 122.07093 27317.001953 124.086868 119909.367188 132.080353 13994.419922 158.963654 106760.671875 159.091385 9674.391602 175.086304 56605.230469 176.117859 499661.59375 176.134277 7247.478516 190.933136 6435.637207 192.112122 14223.787109 204.112778 502427.78125 204.127533 7023.209961 204.133469 5859.613281 207.956528 82496.960938 222.123169 276873.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016349963 PEPMASS=222.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2c[nH]cn2)o1 INCHI=InChI=1S/C11H15N3O2/c15-7-11-2-1-10(16-11)6-12-4-3-9-5-13-8-14-9/h1-2,5,8,12,15H,3-4,6-7H2,(H,13,14) INCHIAUX=LLHCVEUFWRYCCB-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349963 SCANS=6936 51.546131 151199.890625 53.84557 160253.328125 55.055061 957332.5 57.66011 141339.640625 63.496449 152819.328125 69.034027 255275.21875 71.982658 731125.625 76.310783 170772.765625 81.189194 174595.9375 82.065651 293594.4375 83.044647 396018.0625 83.049713 10910249.0 83.060654 1894455.0 86.015427 851386.625 90.977158 2236105.25 92.552361 354916.8125 94.065552 275803.375 95.049568 707738.625 95.060783 8829159.0 110.06031 1438222.875 110.071411 800778.125 111.044273 90604912.0 112.08712 71518360.0 122.060043 728982.8125 122.071327 591876.5 124.086952 3421613.25 129.351746 181858.578125 132.080856 364022.625 175.086472 1477254.5 176.102097 398663.3125 176.117966 14653529.0 176.13446 190273.859375 192.112854 616657.0625 204.112839 14215319.0 222.123352 8191389.5 227.774094 222236.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016349964 PEPMASS=244.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2c[nH]cn2)o1 INCHI=InChI=1S/C11H15N3O2/c15-7-11-2-1-10(16-11)6-12-4-3-9-5-13-8-14-9/h1-2,5,8,12,15H,3-4,6-7H2,(H,13,14) INCHIAUX=LLHCVEUFWRYCCB-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349964 SCANS=6937 61.0252 124723.757812 61.027851 67611.6875 82.023972 52215.957031 92.55265 142980.21875 108.454857 58590.335938 132.052902 60952.503906 226.095215 111115.359375 244.053284 410969.59375 244.105179 68296608.0 244.145386 317876.15625 244.157547 437816.5 END IONS BEGIN IONS TITLE=CCMSLIB00016349965 PEPMASS=299.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1ccc(CO)o1 INCHI=InChI=1S/C13H22N4O4/c14-11(12(19)20)3-1-2-6-16-13(15)17-7-9-4-5-10(8-18)21-9/h4-5,11,18H,1-3,6-8,14H2,(H,19,20)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=ACXYONGAXHYNRL-NSHDSACASA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349965 SCANS=6938 50.852631 117111.195312 55.05497 442864.40625 60.05637 555030.1875 63.372211 104689.804688 65.039429 151144.609375 66.778671 130039.492188 69.034073 142341.984375 73.064087 140530.71875 83.049728 6718230.0 83.053993 103458.625 83.054871 167215.546875 84.081322 10513925.0 84.085312 167334.796875 86.096916 1325520.625 92.548943 442937.1875 92.555206 301656.4375 95.049568 1270391.625 101.094963 726934.3125 110.048988 204454.53125 110.052467 289316.78125 110.060272 10378724.0 110.068367 138892.984375 111.044258 51660772.0 111.059921 321927.53125 111.092072 396000.25 112.076149 184864.84375 126.102631 6204375.5 126.109703 86203.960938 127.086601 316006.875 128.109512 257086.0 128.11821 2489966.5 129.101562 173063.0625 129.272446 124458.078125 129.283386 148860.359375 130.086182 5181267.0 140.008652 143133.09375 144.112991 21771540.0 145.14505 717266.3125 147.112564 547232.125 152.081696 565492.625 154.097244 256630.171875 155.081558 205474.9375 156.252167 130963.421875 157.144409 387401.0625 171.124008 197642.890625 171.856644 159031.609375 172.107742 8115556.0 178.122391 10542790.0 188.12645 3746906.5 189.09874 581774.0 189.106873 559805.5625 189.134323 107493208.0 189.170074 762571.625 195.148346 775749.5 201.133759 228313.21875 218.127731 356828.9375 220.143967 3389006.75 221.128143 1219049.625 222.11116 249985.1875 236.139191 2465637.75 237.170471 5158401.5 254.149155 435884.25 264.133606 764443.875 269.160706 328890.34375 281.160309 5116577.0 299.170837 65425860.0 299.241913 452998.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016349966 PEPMASS=321.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1ccc(CO)o1 INCHI=InChI=1S/C13H22N4O4/c14-11(12(19)20)3-1-2-6-16-13(15)17-7-9-4-5-10(8-18)21-9/h4-5,11,18H,1-3,6-8,14H2,(H,19,20)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=ACXYONGAXHYNRL-NSHDSACASA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349966 SCANS=6939 50.72707 14123.75 50.72929 13064.464844 52.325661 14452.482422 52.77832 28932.667969 56.778351 13149.388672 69.621658 15700.825195 76.146568 16203.451172 80.287148 22477.835938 83.049683 116347.742188 92.548637 42895.726562 92.554642 27067.576172 98.928238 15900.974609 106.06282 49536.070312 111.044243 853345.4375 148.084534 29080.271484 149.068329 201461.96875 150.052277 250445.5625 150.099762 56289.992188 150.232086 18369.8125 150.260986 18947.724609 151.08432 122533.507812 152.067886 382924.6875 165.110748 145436.140625 166.094894 873419.6875 166.106705 12734.449219 169.094513 183263.484375 175.094223 35025.300781 176.079132 1302908.5 177.063156 217360.40625 179.126328 183054.0 192.073914 41964.464844 192.097504 26094.972656 193.105698 663512.3125 193.123215 24647.765625 194.089752 1472376.875 207.121292 19077.228516 210.108246 43276.175781 211.074661 42341.503906 211.116165 8809862.0 211.1483 48764.398438 211.156586 42196.917969 217.130432 85812.46875 217.223114 20867.402344 223.115509 62009.5 241.141144 39666.207031 242.125992 71317.507812 247.152374 98559.789062 249.167297 30905.990234 258.120056 30923.962891 259.125061 37170.695312 259.152405 798916.3125 260.137268 20279.400391 261.098724 14657.538086 261.120361 640405.625 262.104736 142553.5 275.147064 32093.701172 276.132019 26545.248047 277.163391 428994.125 279.130219 222759.984375 286.115204 47500.933594 291.139465 19437.021484 303.142212 453328.96875 304.125946 426403.1875 304.898315 19862.142578 321.073761 72019.351562 321.089569 43416.339844 321.152557 10045042.0 321.22995 75832.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016349967 PEPMASS=299.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H22N4O4/c14-13(15)16-6-2-1-3-11(12(19)20)17-7-9-4-5-10(8-18)21-9/h4-5,11,17-18H,1-3,6-8H2,(H,19,20)(H4,14,15,16)/t11-/m0/s1 INCHIAUX=OTDBBERCVAKXEP-NSHDSACASA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349967 SCANS=6940 50.852631 117111.195312 55.05497 442864.40625 60.05637 555030.1875 63.372211 104689.804688 65.039429 151144.609375 66.778671 130039.492188 69.034073 142341.984375 73.064087 140530.71875 83.049728 6718230.0 83.053993 103458.625 83.054871 167215.546875 84.081322 10513925.0 84.085312 167334.796875 86.096916 1325520.625 92.548943 442937.1875 92.555206 301656.4375 95.049568 1270391.625 101.094963 726934.3125 110.048988 204454.53125 110.052467 289316.78125 110.060272 10378724.0 110.068367 138892.984375 111.044258 51660772.0 111.059921 321927.53125 111.092072 396000.25 112.076149 184864.84375 126.102631 6204375.5 126.109703 86203.960938 127.086601 316006.875 128.109512 257086.0 128.11821 2489966.5 129.101562 173063.0625 129.272446 124458.078125 129.283386 148860.359375 130.086182 5181267.0 140.008652 143133.09375 144.112991 21771540.0 145.14505 717266.3125 147.112564 547232.125 152.081696 565492.625 154.097244 256630.171875 155.081558 205474.9375 156.252167 130963.421875 157.144409 387401.0625 171.124008 197642.890625 171.856644 159031.609375 172.107742 8115556.0 178.122391 10542790.0 188.12645 3746906.5 189.09874 581774.0 189.106873 559805.5625 189.134323 107493208.0 189.170074 762571.625 195.148346 775749.5 201.133759 228313.21875 218.127731 356828.9375 220.143967 3389006.75 221.128143 1219049.625 222.11116 249985.1875 236.139191 2465637.75 237.170471 5158401.5 254.149155 435884.25 264.133606 764443.875 269.160706 328890.34375 281.160309 5116577.0 299.170837 65425860.0 299.241913 452998.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016349968 PEPMASS=321.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H22N4O4/c14-13(15)16-6-2-1-3-11(12(19)20)17-7-9-4-5-10(8-18)21-9/h4-5,11,17-18H,1-3,6-8H2,(H,19,20)(H4,14,15,16)/t11-/m0/s1 INCHIAUX=OTDBBERCVAKXEP-NSHDSACASA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349968 SCANS=6941 50.72707 14123.75 50.72929 13064.464844 52.325661 14452.482422 52.77832 28932.667969 56.778351 13149.388672 69.621658 15700.825195 76.146568 16203.451172 80.287148 22477.835938 83.049683 116347.742188 92.548637 42895.726562 92.554642 27067.576172 98.928238 15900.974609 106.06282 49536.070312 111.044243 853345.4375 148.084534 29080.271484 149.068329 201461.96875 150.052277 250445.5625 150.099762 56289.992188 150.232086 18369.8125 150.260986 18947.724609 151.08432 122533.507812 152.067886 382924.6875 165.110748 145436.140625 166.094894 873419.6875 166.106705 12734.449219 169.094513 183263.484375 175.094223 35025.300781 176.079132 1302908.5 177.063156 217360.40625 179.126328 183054.0 192.073914 41964.464844 192.097504 26094.972656 193.105698 663512.3125 193.123215 24647.765625 194.089752 1472376.875 207.121292 19077.228516 210.108246 43276.175781 211.074661 42341.503906 211.116165 8809862.0 211.1483 48764.398438 211.156586 42196.917969 217.130432 85812.46875 217.223114 20867.402344 223.115509 62009.5 241.141144 39666.207031 242.125992 71317.507812 247.152374 98559.789062 249.167297 30905.990234 258.120056 30923.962891 259.125061 37170.695312 259.152405 798916.3125 260.137268 20279.400391 261.098724 14657.538086 261.120361 640405.625 262.104736 142553.5 275.147064 32093.701172 276.132019 26545.248047 277.163391 428994.125 279.130219 222759.984375 286.115204 47500.933594 291.139465 19437.021484 303.142212 453328.96875 304.125946 426403.1875 304.898315 19862.142578 321.073761 72019.351562 321.089569 43416.339844 321.152557 10045042.0 321.22995 75832.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016349969 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1Cc1ccc(CO)o1 INCHI=InChI=1S/C11H15NO5/c13-6-9-2-1-8(17-9)5-12-4-7(14)3-10(12)11(15)16/h1-2,7,10,13-14H,3-6H2,(H,15,16) INCHIAUX=HDZSACOTGDFGGR-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349969 SCANS=6942 55.055012 177680.390625 63.602489 18914.498047 65.039383 74481.25 68.050278 44075.039062 69.034187 101384.65625 74.811523 18960.613281 83.049713 2621163.75 83.054977 46474.6875 86.060608 446706.40625 89.085327 22632.974609 89.229202 18543.986328 92.549057 50933.300781 92.554573 42662.9375 109.052788 24879.892578 111.014793 35551.523438 111.028236 153851.203125 111.031853 138528.640625 111.044296 24134200.0 111.060539 147844.09375 111.078293 37618.972656 114.055061 45326.304688 130.049454 23284.859375 132.06546 5069449.0 147.021698 24413.140625 160.075775 41063.808594 178.085846 164270.40625 206.081268 96754.601562 224.09137 582262.25 242.102158 318626.09375 242.21106 185127.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016349970 PEPMASS=264.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1Cc1ccc(CO)o1 INCHI=InChI=1S/C11H15NO5/c13-6-9-2-1-8(17-9)5-12-4-7(14)3-10(12)11(15)16/h1-2,7,10,13-14H,3-6H2,(H,15,16) INCHIAUX=HDZSACOTGDFGGR-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349970 SCANS=6943 50.708679 22222.0 58.37788 20783.625 66.019882 47110.050781 83.049652 431664.1875 92.548759 33867.582031 92.553741 57557.429688 97.398216 25681.103516 108.042213 140003.546875 111.044258 3440922.0 117.031181 57302.28125 128.909653 24794.164062 133.02565 46082.84375 137.059586 117136.085938 152.031662 268988.53125 154.021591 62593.089844 154.047195 11093002.0 154.085999 82696.242188 164.07103 35994.3125 166.047256 1147506.75 176.068085 75727.71875 184.547424 24347.625 190.271866 24731.357422 202.08313 39234.503906 213.524689 23764.632812 218.078522 71320.398438 237.669144 31849.416016 246.072906 28545.136719 264.026001 99645.570312 264.083771 18123510.0 264.128784 100766.726562 264.143036 107021.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016349971 PEPMASS=308.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccc(CO)o1 INCHI=InChI=1S/C15H17NO6/c17-8-11-3-2-10(22-11)7-16-12(15(20)21)5-9-1-4-13(18)14(19)6-9/h1-4,6,12,16-19H,5,7-8H2,(H,20,21) INCHIAUX=OPYWLKLIIKVTLU-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349971 SCANS=6944 50.148129 6552.444824 55.055099 100252.71875 56.295769 6519.59375 65.039391 28146.972656 67.055031 6977.547363 67.223923 6175.804199 69.034149 47034.910156 71.56041 7274.291992 83.049713 1214986.5 92.553093 32437.691406 95.049744 12867.461914 104.299652 7784.621582 109.052383 50597.777344 111.028358 50871.710938 111.044296 8751587.0 111.060631 59121.375 111.064461 14704.608398 111.074516 12639.735352 122.795227 7401.90918 124.008034 7438.983887 135.043732 38571.71875 139.038803 84007.125 140.608719 7682.04834 142.139694 7312.453125 149.594757 7797.473145 152.070511 325631.6875 152.080109 7535.279785 155.570892 8504.823242 162.054672 76166.007812 162.539307 8142.304688 163.038803 13715.870117 164.07045 32848.847656 181.049377 276760.65625 188.070358 17154.011719 198.075851 456181.65625 198.094116 19333.648438 208.060333 66717.15625 212.043549 9269.466797 213.054199 9724.555664 227.06955 15683.795898 228.101807 22993.425781 232.059677 16950.908203 244.096039 26235.726562 255.062607 15984.142578 272.091095 72181.695312 273.073822 25138.056641 278.569977 10735.032227 290.102539 50175.203125 297.381439 8309.28125 308.084381 14637.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016349972 PEPMASS=330.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccc(CO)o1 INCHI=InChI=1S/C15H17NO6/c17-8-11-3-2-10(22-11)7-16-12(15(20)21)5-9-1-4-13(18)14(19)6-9/h1-4,6,12,16-19H,5,7-8H2,(H,20,21) INCHIAUX=OPYWLKLIIKVTLU-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349972 SCANS=6945 55.01355 12738.015625 56.692692 7905.114258 71.11718 10480.060547 77.26062 10428.805664 82.521881 13539.90332 83.049744 92637.601562 90.97699 28487.027344 92.552696 35551.453125 93.238129 9648.501953 96.657578 10073.3125 96.924919 9090.652344 111.044289 673153.25 111.051071 7750.72998 124.0224 9963.110352 131.010452 45842.003906 132.175507 12257.689453 133.026184 24174.429688 145.026154 17690.728516 150.052505 308678.65625 158.056976 11021.709961 158.963455 39755.144531 159.041214 10324.580078 172.035629 12627.661133 174.051971 46764.441406 185.321167 10082.017578 190.047501 50384.796875 202.108582 60768.757812 203.031296 22522.253906 220.013336 33081.289062 220.057678 4931324.0 220.091568 11915.24707 220.10231 43095.453125 220.115952 21130.048828 226.95047 17792.789062 232.057877 90631.945312 238.068329 20039.371094 268.093384 44774.703125 286.104218 125798.695312 312.083771 41875.40625 312.144989 20309.714844 330.012878 33009.597656 330.094116 5397979.0 330.156403 28420.902344 330.175629 37598.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016349973 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H19NO4/c1-8(2)5-11(12(15)16)13-6-9-3-4-10(7-14)17-9/h3-4,8,11,13-14H,5-7H2,1-2H3,(H,15,16) INCHIAUX=SBQOGGZENBNQPO-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349973 SCANS=6946 51.023979 82628.835938 52.03186 82863.304688 53.03949 102352.375 55.018688 82709.796875 55.052471 149142.0 55.055061 1988492.75 55.05772 81026.578125 58.835339 62645.320312 60.163151 78172.796875 65.039261 769111.5625 67.054626 92222.3125 69.034172 1013359.8125 83.039421 135806.09375 83.049713 24750264.0 86.096977 2605624.25 92.549263 209943.765625 92.554764 164899.875 93.034027 125648.992188 108.044212 87463.234375 109.052406 1794444.875 111.011467 179297.890625 111.013123 127390.476562 111.027992 1044044.5625 111.044273 171039504.0 111.056732 1287180.625 111.059967 1124928.0 111.065086 411019.84375 111.068901 202830.890625 111.073631 186179.796875 111.079643 123918.789062 122.060341 129011.757812 132.101761 3428374.5 167.450623 83811.679688 178.121994 339235.5 224.12793 616576.375 242.138046 78402.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016349974 PEPMASS=250.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccc(CO)o1 INCHI=InChI=1S/C9H15NO5S/c1-10(4-5-16(12,13)14)6-8-2-3-9(7-11)15-8/h2-3,11H,4-7H2,1H3,(H,12,13,14) INCHIAUX=YUXOAJCQTZTVTL-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349974 SCANS=6947 53.039471 119472.101562 55.055069 810502.5 58.065941 551469.0625 65.039436 216227.8125 68.670769 81825.390625 69.034142 355847.4375 70.313538 104185.585938 83.044609 244737.921875 83.049721 8468866.0 83.053398 164857.890625 87.183212 104263.273438 91.424553 98216.8125 92.549179 479326.25 92.555389 173278.875 96.995827 320178.5 108.08033 117332.726562 111.0242 156292.78125 111.028008 420170.25 111.044289 74079016.0 111.060112 486811.25 122.027031 676464.5 123.067917 1926898.125 140.008408 246449.234375 140.014664 746330.9375 140.019348 486439.1875 140.03743 104414488.0 140.055481 684201.4375 140.059784 752474.5625 140.06662 230363.9375 140.072418 163884.8125 146.646088 105644.539062 150.021866 351832.53125 178.487793 93622.710938 179.373611 94829.726562 191.444366 102903.632812 230.009506 109491.25 232.063431 4927434.0 232.08757 160938.671875 250.072906 514732.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016349975 PEPMASS=272.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccc(CO)o1 INCHI=InChI=1S/C9H15NO5S/c1-10(4-5-16(12,13)14)6-8-2-3-9(7-11)15-8/h2-3,11H,4-7H2,1H3,(H,12,13,14) INCHIAUX=YUXOAJCQTZTVTL-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349975 SCANS=6948 55.054951 568309.8125 56.940231 181436.09375 63.510181 179514.015625 65.039383 349010.34375 67.319206 163917.546875 69.034126 425728.1875 78.430573 188600.34375 79.44381 168504.484375 83.044647 211036.375 83.049721 7456471.0 83.054749 146872.359375 87.0131 165871.859375 89.663841 176823.34375 92.548698 472256.90625 101.487534 179188.46875 103.49836 182490.65625 109.065201 1685194.75 111.044281 55235504.0 130.977173 1731833.0 146.057617 1372913.0 148.535049 198345.46875 150.091263 3681664.5 160.003998 1002366.875 161.959015 256438.734375 161.991089 1405822.25 161.997421 1068793.0 162.019287 201091424.0 162.047592 1196027.375 171.040497 209357.40625 174.019257 1720914.125 180.029358 923900.375 203.045609 264480.28125 254.045288 33704684.0 272.055786 22879860.0 END IONS BEGIN IONS TITLE=CCMSLIB00016349976 PEPMASS=272.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H17NO6/c1-7(18-8(2)15)11(12(16)17)13-5-9-3-4-10(6-14)19-9/h3-4,7,11,13-14H,5-6H2,1-2H3,(H,16,17)/t7-,11+/m1/s1 INCHIAUX=QYQXPBLOOJKGOM-HQJQHLMTSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349976 SCANS=6949 55.055038 29184.380859 56.494171 3224.730225 56.998932 3893.390381 65.039253 5431.274902 69.034103 14559.628906 79.723961 3518.943848 83.049713 337361.71875 83.05365 3756.67334 83.055099 5472.525391 91.175919 4186.989258 92.547668 7549.048828 92.553833 23059.414062 96.715424 3920.414062 102.055229 52345.195312 108.044548 8787.386719 109.052406 17531.388672 111.044281 2953967.5 111.06041 20948.703125 112.047783 14677.985352 120.065643 12425.423828 144.065842 22416.072266 144.080444 7349.880371 145.083221 8075.179688 148.075653 7846.930664 155.050507 6662.875977 162.075897 50848.332031 194.079971 19264.146484 198.717407 3897.839355 212.090744 4279.230957 225.111252 12835.394531 237.109818 8973.235352 254.101837 14195.108398 255.120209 12370.875977 255.231476 4734.243164 258.905273 4420.873047 272.25882 14570.134766 END IONS BEGIN IONS TITLE=CCMSLIB00016349977 PEPMASS=294.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H17NO6/c1-7(18-8(2)15)11(12(16)17)13-5-9-3-4-10(6-14)19-9/h3-4,7,11,13-14H,5-6H2,1-2H3,(H,16,17)/t7-,11+/m1/s1 INCHIAUX=QYQXPBLOOJKGOM-HQJQHLMTSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349977 SCANS=6950 52.854961 2402.392334 55.054939 4347.522949 77.957939 2651.297119 83.010811 8146.008301 83.049713 62903.046875 83.060692 17061.509766 89.45092 2971.401611 92.55265 14125.911133 93.033974 4759.266602 94.764763 3584.651855 95.049622 9436.263672 95.060837 6434.253418 103.644501 2816.000488 111.044296 348127.03125 111.050598 5171.385742 118.120628 2545.660645 121.065079 3311.601807 122.057663 7485.046875 124.036903 51885.867188 127.056 4882.976074 134.033218 6001.952148 135.041412 7436.537109 137.040222 86839.148438 137.050049 4149.00293 137.056717 3233.167969 138.092285 5119.856934 138.102493 23982.193359 140.037277 9587.063477 140.118057 226559.96875 144.810837 2889.827393 144.944534 2984.484131 150.091064 46852.460938 152.118042 13005.989258 154.054565 7356.581055 155.050674 363619.09375 157.054459 6403.324219 166.018066 10574.834961 166.047272 1272628.5 166.084915 32375.9375 172.073196 19721.822266 175.086075 6937.356445 175.099915 3339.751465 178.08342 4579.838867 184.040619 6586.387207 184.057831 320464.1875 184.095856 8478.033203 184.144135 13421.44043 190.083679 211672.671875 196.058014 8494.818359 206.078201 26607.746094 208.094788 8844.357422 228.985977 3591.048828 232.094055 818099.0625 232.142059 33974.933594 234.052902 3410.023193 234.073166 161826.8125 258.073669 16627.775391 271.133881 3362.183838 276.052429 8627.999023 276.083832 520221.0625 276.163269 3260.085693 294.09433 293985.28125 294.123932 11017.480469 294.162048 74910.226562 294.209625 65933.835938 294.239716 3198.084229 294.314728 17655.978516 END IONS BEGIN IONS TITLE=CCMSLIB00016349978 PEPMASS=232.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2ccccc2)o1 INCHI=InChI=1S/C14H17NO2/c16-11-14-7-6-13(17-14)10-15-9-8-12-4-2-1-3-5-12/h1-7,15-16H,8-11H2 INCHIAUX=VMDOIFKHXZAEBW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349978 SCANS=6951 51.90567 392273.84375 53.0396 499388.15625 55.05505 8403777.0 65.039299 2827971.0 69.034271 5338475.5 72.857193 579502.5 73.680023 461954.3125 83.03936 676318.75 83.049713 122738672.0 92.549973 1972970.875 105.063004 1257429.75 105.070168 35983620.0 105.075493 753041.5625 110.482857 879216.875 111.010948 1273044.625 111.018929 1139361.0 111.028061 6457520.0 111.044273 930444928.0 111.056717 6008104.5 111.060204 5285885.0 111.065002 2854810.25 111.073624 1048090.625 111.080093 695517.0 111.081581 602020.5625 111.609703 945931.4375 120.07991 936510.3125 122.096497 42608700.0 136.656845 568027.5625 177.490784 490008.3125 232.132797 1301227.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349979 PEPMASS=232.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2ccccc2)o1 INCHI=InChI=1S/C14H17NO2/c16-11-14-7-6-13(17-14)10-15-9-8-12-4-2-1-3-5-12/h1-7,15-16H,8-11H2 INCHIAUX=VMDOIFKHXZAEBW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349979 SCANS=6952 51.024021 933284.0 53.914841 542426.0625 55.05508 8404580.0 56.36591 502407.21875 60.017441 606308.5625 65.039299 3151027.5 67.055489 524676.1875 69.034302 4131162.25 83.049744 110398712.0 86.301537 581806.0625 92.550003 1363335.75 105.062943 946119.0625 105.070213 35485812.0 111.028328 4440251.5 111.031853 4960412.5 111.044319 835019904.0 111.060539 5521318.0 111.078163 974979.6875 116.998917 546761.8125 122.09655 36625188.0 123.267372 722512.1875 168.096039 641682.25 232.133133 2039593.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349980 PEPMASS=287.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2c[nH]c3ccc(O)cc23)o1 INCHI=InChI=1S/C16H18N2O3/c19-10-14-3-2-13(21-14)9-17-6-5-11-8-18-16-4-1-12(20)7-15(11)16/h1-4,7-8,17-20H,5-6,9-10H2 INCHIAUX=ZRLFAPQOVSNEKS-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349980 SCANS=6953 53.039619 15803.388672 55.055111 326221.6875 63.024441 18239.167969 65.039207 100534.382812 69.034218 152992.453125 71.386093 14562.333984 71.46505 14853.830078 71.876091 15288.631836 81.034409 20610.941406 83.049728 3735571.75 83.060089 22959.333984 92.552994 103160.25 93.034149 17859.226562 95.043297 28796.046875 95.049591 1012672.0625 96.534691 17486.605469 104.990967 17403.767578 107.04937 19915.482422 110.06041 25376.402344 111.028389 147333.21875 111.044327 25504890.0 111.056763 123500.351562 111.060547 170272.078125 111.077797 21828.238281 124.935043 18051.154297 130.06543 17553.734375 132.080505 50168.488281 134.059677 36410.046875 136.075623 56429.800781 137.059265 34352.0625 142.065384 87488.554688 144.080826 27797.603516 144.324051 15775.104492 146.059891 783192.0 148.075684 109079.820312 153.068802 19793.140625 158.059616 150687.828125 159.067642 84675.945312 159.091782 63450.0625 160.0755 6382865.0 162.091751 34434.257812 165.069748 21333.806641 169.07547 43449.246094 170.05983 1600291.125 170.083206 35679.511719 171.067932 139496.90625 172.062927 30867.052734 172.075424 454465.09375 174.078079 70158.171875 174.091293 269201.15625 175.086273 323739.15625 176.070511 64175.371094 177.102081 436544.34375 177.117661 20508.890625 180.359604 16643.890625 182.095764 32142.683594 183.067505 347565.1875 184.075424 555701.25 187.021347 18054.474609 187.08638 5726381.0 188.070618 145005.875 189.102737 77309.625 191.071915 24697.607422 192.080307 41180.644531 194.059952 52883.5 194.095551 92655.25 196.075516 225053.09375 197.083084 167185.0 198.091675 204253.828125 200.070587 36633.363281 206.096313 84467.125 207.067581 64443.117188 208.075363 655015.125 209.083206 531009.4375 210.091064 920638.5625 210.111633 26717.939453 211.083252 183502.1875 212.070419 15235.0 212.106583 273432.4375 216.080444 39752.8125 217.087158 29216.599609 219.06749 20639.384766 222.090912 382776.3125 223.098618 38085.667969 224.106674 869082.625 224.129471 34482.351562 225.079193 20260.535156 226.063004 25266.615234 226.0858 847551.0 226.108551 17864.041016 233.083725 45284.753906 234.091003 493568.875 235.074951 17634.794922 235.098679 42284.863281 236.070328 57197.988281 237.078064 534291.3125 238.086594 31445.138672 239.093353 53969.542969 240.101486 4293995.5 242.116806 29730.294922 251.117538 73418.796875 252.101501 7701247.5 257.125977 22307.142578 258.113037 17179.160156 269.128113 360737.8125 270.11203 5470221.5 279.384949 20548.287109 287.138031 157988.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016349981 PEPMASS=258.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCc1ccc(CO)o1 INCHI=InChI=1S/C8H13NO5S/c10-6-8-2-1-7(14-8)5-9-3-4-15(11,12)13/h1-2,9-10H,3-6H2,(H,11,12,13) INCHIAUX=ALCGYCOMGSPRGM-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349981 SCANS=6954 55.054981 20483.287109 59.212078 5270.107422 65.589447 4689.758301 65.840553 4396.814453 71.982841 27773.210938 82.604179 5398.483398 83.049721 222996.96875 86.01535 62132.933594 88.990646 5434.191895 90.977013 9354.666992 92.552162 8644.861328 111.044273 1857474.125 111.060097 12133.387695 130.977188 26058.828125 132.041245 7330.98584 133.026001 14780.332031 136.075531 54626.277344 145.987534 7917.399902 148.003662 3002657.0 148.028107 19222.111328 148.096664 22492.128906 157.988022 11537.450195 160.003967 26767.0625 166.014389 15769.522461 169.090378 5773.134766 189.030609 7176.166016 207.887802 7510.433105 212.034775 6831.557617 230.082153 6793.268066 240.029648 793809.25 241.215164 5692.567383 258.040375 100291.453125 258.072968 58374.144531 258.120483 70234.523438 258.241791 7407.789551 273.961029 5725.305664 END IONS BEGIN IONS TITLE=CCMSLIB00016349982 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2c[nH]c3ccccc23)o1 INCHI=InChI=1S/C16H18N2O2/c19-11-14-6-5-13(20-14)10-17-8-7-12-9-18-16-4-2-1-3-15(12)16/h1-6,9,17-19H,7-8,10-11H2 INCHIAUX=AELPGTZEEPWQKZ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349982 SCANS=6955 52.49715 43220.265625 55.05508 586784.5 56.729328 42488.074219 60.614929 47175.410156 60.742481 51604.660156 64.946426 50918.785156 65.039307 199344.046875 69.034142 285989.53125 69.378601 52086.296875 81.034073 124994.28125 83.04969 6910902.0 83.054993 117258.96875 92.551529 83789.515625 95.049469 492539.9375 111.019386 89973.984375 111.028168 329054.75 111.031807 249736.03125 111.044273 51646916.0 111.060303 293150.65625 130.064941 1471051.25 132.08049 175716.1875 144.080597 9936859.0 154.065048 195834.03125 155.072708 129726.976562 156.080566 793362.1875 158.096375 595593.375 159.091309 394257.4375 160.075409 96957.898438 161.10701 1349597.875 161.119339 88769.601562 167.072586 450897.40625 168.080231 338301.25 171.091537 1126314.0 180.080429 562002.3125 181.088425 362994.375 182.095947 553933.5625 191.072647 165027.34375 192.080917 165485.21875 193.088104 573550.625 194.096176 928589.4375 195.104477 159604.640625 196.111862 724506.25 206.096069 945279.125 207.104614 143708.203125 208.078903 74838.75 208.111786 1947682.75 209.083313 71079.984375 210.091064 1227954.375 217.088791 106752.28125 218.096191 856751.5 219.101791 67509.101562 220.075684 147608.59375 221.083267 1208514.625 222.092499 75039.742188 223.098526 127294.765625 224.106567 11306538.0 234.090088 92312.203125 236.106537 15188084.0 253.133316 580033.0 254.117004 12373554.0 271.143158 469041.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016349983 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2c[nH]c3ccccc23)o1 INCHI=InChI=1S/C16H18N2O2/c19-11-14-6-5-13(20-14)10-17-8-7-12-9-18-16-4-2-1-3-15(12)16/h1-6,9,17-19H,7-8,10-11H2 INCHIAUX=AELPGTZEEPWQKZ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349983 SCANS=6956 54.764919 321292.03125 55.055 2645908.25 65.039268 1676758.0 67.08506 325000.0 68.825447 339644.625 69.034401 1743040.375 80.199692 401704.5625 83.049728 35427868.0 83.053467 637728.375 83.054939 830696.0 87.566116 311824.46875 88.495087 376082.84375 90.830948 406959.03125 92.549393 1055607.375 92.555321 804420.25 95.049492 2897371.25 95.388329 364948.3125 111.044296 256485184.0 111.06028 1629163.375 130.065125 6756438.0 137.059128 519305.1875 144.080658 47343144.0 154.064133 432356.4375 155.072983 907141.4375 156.080811 3498799.0 158.096146 2895147.0 159.091278 1628513.375 160.075439 485653.78125 161.106995 5809487.0 167.072952 2528238.75 168.080719 1884077.5 171.091599 5044172.0 180.080124 2284138.75 181.088623 1625950.625 182.096344 2315788.25 191.073257 603806.0 192.080566 793389.75 193.088379 2796031.75 194.096313 5099675.5 195.104065 615602.125 196.111969 3391615.0 205.088104 533802.6875 206.0961 4918323.0 208.11174 9883048.0 210.091248 5465103.5 217.087982 516499.90625 218.096054 4682922.0 220.075928 645708.6875 221.083038 6112839.0 221.103012 574088.0625 223.098984 801509.625 224.106659 52871820.0 236.106583 70093200.0 253.132263 2459312.0 254.11702 60852612.0 254.356857 396744.90625 271.143738 1570907.25 END IONS BEGIN IONS TITLE=CCMSLIB00016349984 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2ccc(O)cc2)o1 INCHI=InChI=1S/C14H17NO3/c16-10-14-6-5-13(18-14)9-15-8-7-11-1-3-12(17)4-2-11/h1-6,15-17H,7-10H2 INCHIAUX=OFZVAHMAGQSBFJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349984 SCANS=6957 51.979038 64993.496094 53.039501 63267.34375 55.018688 75040.25 55.05505 1506555.125 65.039291 639207.6875 69.034157 761238.0625 69.037086 76105.023438 82.042282 89086.046875 83.039467 118925.507812 83.049728 20885340.0 83.060127 109545.78125 92.552048 357875.46875 93.034088 136964.734375 111.006332 117026.382812 111.014023 242212.0 111.019737 138406.96875 111.028427 875472.875 111.03183 899204.5625 111.044319 157262096.0 111.060539 997974.0625 111.078796 196804.0 121.064888 12310415.0 124.087189 174960.984375 125.090187 110668.851562 134.141525 75580.921875 136.075623 170873.8125 138.091278 5359196.5 168.622391 83994.703125 215.127945 82482.507812 219.966919 81148.523438 238.226395 73311.820312 248.128006 561974.375 END IONS BEGIN IONS TITLE=CCMSLIB00016349985 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2ccc(O)cc2)o1 INCHI=InChI=1S/C14H17NO3/c16-10-14-6-5-13(18-14)9-15-8-7-11-1-3-12(17)4-2-11/h1-6,15-17H,7-10H2 INCHIAUX=OFZVAHMAGQSBFJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349985 SCANS=6958 52.9697 15572.241211 55.055092 219025.984375 60.718479 16221.155273 65.039368 74739.476562 65.336647 16904.423828 67.054863 65813.90625 69.034279 118425.554688 77.663269 16762.064453 81.070503 67378.703125 83.049721 2903701.25 91.530151 19547.423828 92.548157 27845.541016 92.554367 64431.691406 93.034081 22936.232422 95.061127 22133.314453 95.086029 49973.992188 111.02816 120662.859375 111.044296 20891854.0 111.060371 141175.28125 111.064407 39850.675781 111.06916 33261.960938 111.074753 18840.75 111.0774 20474.101562 112.08696 98914.328125 121.06488 1621750.0 124.086777 101421.90625 125.090431 69182.1875 130.582886 24572.068359 138.091248 673165.125 142.550018 20043.871094 248.127457 87574.382812 248.211136 67413.546875 248.234619 28015.806641 END IONS BEGIN IONS TITLE=CCMSLIB00016349986 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNCCc2ccc(O)cc2)o1 INCHI=InChI=1S/C14H17NO3/c16-10-14-6-5-13(18-14)9-15-8-7-11-1-3-12(17)4-2-11/h1-6,15-17H,7-10H2 INCHIAUX=OFZVAHMAGQSBFJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch2_P2_C7.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349986 SCANS=6959 51.792641 4805.294922 59.797501 4851.694824 74.0606 15385.245117 76.838943 5437.655762 92.552849 22610.835938 98.060509 35108.242188 100.03952 7775.791992 102.055389 13748.873047 103.05471 8836.932617 105.070198 1548253.0 107.2435 5257.512695 111.044418 30269.787109 112.047531 14720.079102 122.096458 36862.707031 144.065292 58648.84375 146.096222 141251.609375 154.133591 19051.273438 155.137115 23184.410156 160.016403 5717.433105 175.122406 6551.34668 203.117554 11825.985352 203.154129 17117.525391 219.148529 35340.148438 221.128189 191450.03125 221.149673 12088.391602 236.106598 19415.949219 242.102646 5812.637207 247.142944 40247.523438 265.096069 19398.748047 265.154266 2272621.25 265.246887 25082.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016349987 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349987 SCANS=6960 51.024101 1858.877441 58.10873 1538.025879 59.354649 1619.949829 61.394791 1707.080566 75.682121 1738.862061 84.04512 3491.081543 91.054779 1257366.625 91.066673 7168.807617 92.057823 2889.979736 92.549294 4672.327148 97.829971 2000.557739 102.055412 8662.643555 113.316116 2086.739502 126.765457 2158.008789 130.04985 15839.847656 146.044235 5109.269043 170.985062 2590.09375 176.065674 269649.6875 192.101868 49199.179688 194.075699 1986.448608 197.018677 6039.40332 205.921814 2448.670166 220.096878 16189.927734 221.098648 2262.625977 238.107086 511759.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016349988 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349988 SCANS=6961 52.89497 7388.477051 63.16856 7129.824219 66.989449 6661.027344 77.03949 14930.412109 88.021858 8563.662109 90.05542 27103.291016 90.285637 7803.398926 91.054703 254763.0625 91.060371 15702.40918 92.553131 25076.359375 100.038788 12330.231445 100.433083 9648.169922 102.055771 18712.060547 103.054649 64454.71875 105.070007 136501.203125 107.049431 37793.246094 115.054466 13729.19043 117.057426 35961.277344 117.069946 7901.369629 119.073219 111040.5 121.064743 27773.859375 130.065094 69843.734375 131.049194 107189.171875 132.08078 3584411.25 132.100891 20284.226562 135.071991 7597.395508 135.080307 284965.6875 149.059601 23148.867188 150.091293 46406.171875 164.10704 43808.421875 175.057846 35652.625 178.07193 29139.939453 178.08606 1124323.25 192.055099 28653.742188 192.065338 85279.4375 192.072647 48162.613281 192.088684 258429.078125 192.1017 10996896.0 192.130936 57126.328125 192.138016 75227.796875 220.079208 34221.347656 223.064514 16507.417969 238.088913 87637.164062 238.107666 892027.5 254.91626 9719.389648 257.681793 8488.129883 END IONS BEGIN IONS TITLE=CCMSLIB00016349989 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,13H,7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=MSBSJGQKNVMMQB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349989 SCANS=6962 51.70327 2059.296875 58.77005 1948.113647 61.406231 2230.739502 74.594872 2143.047607 79.055206 2103.812744 90.055321 6523.507812 91.054573 17208.775391 91.3554 2213.69751 92.058281 3686.9729 92.549438 3183.197266 92.554222 3697.383301 94.920822 2225.363281 101.001266 2053.512939 102.055237 2809.721436 103.054642 29932.513672 105.069893 12945.443359 107.049431 19686.701172 117.056664 3231.935303 117.070259 2585.181885 118.065437 9440.601562 119.06469 2207.671875 119.073174 65391.171875 120.080963 64749.34375 121.064941 7709.135254 129.069626 11093.125 131.049179 53748.730469 131.058456 1694.08252 131.085373 2823.904053 132.047607 4244.966797 137.068497 3112.551758 138.052094 4279.681152 146.044708 3789.055664 146.096283 950764.125 146.120331 7144.161621 149.060287 14322.291992 155.973663 2606.729492 156.076355 2593.863281 164.093842 4987.548828 164.106827 59968.527344 178.449951 2651.892822 179.09021 10264.514648 180.074265 3598.502686 192.055099 5881.599121 192.065475 17858.632812 192.072632 14111.132812 192.101669 2502916.5 192.130722 14956.030273 192.137726 20118.798828 192.14827 7552.840332 197.101044 16287.147461 221.133682 6753.349121 238.107056 329125.625 238.132385 5019.943359 238.158524 10523.016602 END IONS BEGIN IONS TITLE=CCMSLIB00016349990 PEPMASS=323.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-15(17)18-8-4-7-11(13(20)21)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,19H,4,7-9H2,(H,20,21)(H,22,23)(H4,16,17,18) INCHIAUX=BFNFWUMZJBVXNB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349990 SCANS=6963 52.63982 16690.152344 53.599121 14748.045898 55.70253 15512.637695 60.053532 42442.773438 60.05648 721897.25 60.320358 15471.09082 62.972931 17562.705078 70.062119 41280.730469 70.065872 713333.0625 70.069687 41899.203125 71.049896 29933.113281 72.081444 136094.671875 79.205673 19292.748047 80.791313 29981.597656 85.076897 25958.546875 86.071747 35747.53125 87.079689 193056.40625 92.550232 81752.78125 92.555878 37413.757812 93.058197 20620.183594 97.076393 85432.882812 100.075684 22882.822266 103.054893 38396.085938 104.063301 22857.851562 107.049583 29296.71875 112.087196 440332.40625 113.06395 29843.857422 113.071213 271231.15625 114.102783 655116.375 115.110703 21790.585938 116.070839 466020.5 120.081093 104014.125 128.070877 34926.296875 130.090012 55293.480469 130.097458 2700530.25 131.049103 85036.070312 131.129105 133678.78125 132.080704 59263.367188 133.106873 19736.183594 141.066086 27236.708984 145.581787 23027.361328 147.093048 19371.191406 149.059723 27019.707031 158.07901 46374.25 158.082748 32659.5625 158.092224 1473402.125 159.100403 90874.34375 160.107864 121445.726562 166.086319 84486.421875 172.111633 164090.171875 174.111343 447807.65625 174.127747 1267700.375 174.143188 43374.097656 175.103165 53123.511719 175.11879 1944113.125 175.134613 51767.585938 190.122528 106532.453125 201.138885 29615.203125 216.149628 82383.296875 217.133133 662129.6875 217.15358 42219.207031 218.074463 34287.953125 218.117294 6010469.5 220.112885 42207.820312 220.133026 443069.96875 231.149063 24179.949219 233.175919 238347.25 235.145264 23282.759766 243.160782 24337.34375 260.138306 171856.359375 261.123047 325591.8125 262.154755 53674.792969 263.138306 154402.21875 264.093384 52914.613281 264.12265 1575970.0 277.161194 96753.882812 278.150604 59531.691406 279.180542 64027.488281 289.11673 49511.160156 305.159576 187494.25 306.144623 381446.3125 323.091858 114290.742188 323.10788 89633.703125 323.170837 14866085.0 323.23465 70036.03125 323.250061 114218.25 324.738708 21041.552734 347.004822 27387.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016349991 PEPMASS=323.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-15(17)18-8-4-7-11(13(20)21)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,19H,4,7-9H2,(H,20,21)(H,22,23)(H4,16,17,18) INCHIAUX=BFNFWUMZJBVXNB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349991 SCANS=6964 50.00301 1862.421021 54.424519 2073.497314 60.056492 46417.5625 63.787281 2075.753174 64.395111 1997.993896 66.125862 1902.155518 70.062279 3181.406738 70.065857 55307.351562 70.706833 2374.839844 72.081497 24287.673828 80.791496 3789.661377 86.07177 2824.030029 87.079727 13815.388672 97.076134 7622.574219 100.076118 3617.39624 105.069801 3463.531982 112.087173 44887.855469 113.065323 2368.757568 113.071312 24997.320312 114.102798 54100.164062 114.224472 2611.661865 116.070732 33211.316406 117.988518 2851.143066 118.086693 15880.508789 120.080551 8044.673828 130.097458 198190.765625 131.048828 6207.905762 131.128983 8138.975098 132.080734 168994.828125 150.090683 4149.727051 157.108719 3344.425537 158.078812 3800.277344 158.092224 115684.421875 159.099884 5000.243164 160.07518 3869.370117 160.107697 7889.800781 166.085632 5744.518066 172.111511 8438.743164 174.110962 37715.417969 174.127441 102089.070312 175.103195 5326.994629 175.118759 172763.140625 175.141434 3739.677246 177.024048 7870.708496 177.060242 3556.147461 178.085968 65362.519531 183.438263 2520.270508 188.069427 2858.560303 190.121628 7774.026855 191.039291 6022.952637 191.076431 8755.431641 191.340378 2401.706543 192.077057 2686.220215 201.138565 5092.855957 208.873108 2877.883057 210.049057 3702.848633 214.005966 9634.527344 216.148605 7326.628418 217.133209 43186.429688 218.117279 393943.65625 219.081985 7209.215332 219.370575 2648.450928 220.13266 34346.097656 231.126862 5553.007812 231.148743 77118.140625 233.176468 21809.455078 255.003662 3378.972168 260.139587 15606.738281 261.123566 19248.443359 262.154968 5701.771484 263.138916 7471.559082 264.12265 88215.5 277.154144 250429.890625 278.149689 3690.510742 279.180969 5699.349121 282.071198 10302.539062 289.117432 3902.915283 305.160431 9655.917969 306.144196 33928.203125 323.170807 1061140.375 323.250153 7495.873535 END IONS BEGIN IONS TITLE=CCMSLIB00016349992 PEPMASS=323.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-15(17)18-8-4-7-11(13(20)21)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,19H,4,7-9H2,(H,20,21)(H,22,23)(H4,16,17,18) INCHIAUX=BFNFWUMZJBVXNB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349992 SCANS=6965 52.208488 1988.602173 54.52824 3114.406494 60.056469 67999.640625 63.170601 2447.9104 63.64373 2140.939209 65.737373 2497.214111 70.065887 77810.492188 71.049751 4458.960938 72.081543 28471.328125 80.79142 3734.660645 85.076317 6592.294434 86.071716 5537.18457 87.079681 26345.414062 91.054817 3303.968018 92.550018 3073.596436 95.904251 2411.382324 97.076286 9613.928711 98.060066 2989.155518 100.90728 2706.260498 103.054138 3204.337158 112.087212 53488.398438 113.071228 32949.421875 114.095009 3362.551514 114.102867 81772.242188 116.070793 56273.960938 118.086182 11814.798828 119.068939 3681.940674 120.080627 8590.807617 122.985481 2527.183838 130.065063 4941.616211 130.097488 308158.53125 130.105789 4156.820801 130.454178 2677.079834 131.049271 6389.613281 131.129257 14323.033203 132.08078 170043.296875 141.065536 3308.672607 147.090256 4540.092773 149.05899 4576.618652 150.090927 3534.634521 153.047577 2606.756348 157.107895 3138.886719 158.092316 168347.046875 158.102859 2431.019287 158.105957 4871.430176 159.100143 7025.347656 160.107742 12141.888672 166.08577 11624.99707 172.11174 20107.183594 174.110962 65293.71875 174.127441 152411.5 174.143311 4527.806152 175.103104 5797.104492 175.118805 231534.9375 175.130814 4014.691162 178.071579 4532.132812 178.086029 66213.25 178.097397 1823.796387 190.122513 8475.835938 201.138336 5223.714844 216.149414 12159.780273 217.133484 73654.421875 218.11734 608080.1875 220.133087 45646.023438 231.126907 5343.279785 231.149017 78432.523438 233.176086 27680.927734 235.143906 2756.098389 260.139313 15096.280273 261.123505 25109.378906 262.154022 5044.69043 263.140289 13187.083008 264.122742 122528.5 264.151794 3992.483398 277.154144 265990.71875 278.152252 3452.36084 279.181519 7155.059082 282.070221 6258.399902 288.132172 4335.339355 289.118073 8399.484375 305.159576 15008.630859 306.144043 49180.765625 323.170929 1330213.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349993 PEPMASS=345.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-15(17)18-8-4-7-11(13(20)21)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,19H,4,7-9H2,(H,20,21)(H,22,23)(H4,16,17,18) INCHIAUX=BFNFWUMZJBVXNB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349993 SCANS=6966 52.883511 6469.365234 56.493069 7683.793945 57.167919 8599.457031 59.9319 8059.35498 67.156273 8301.962891 70.066002 47735.445312 72.08123 7215.004395 77.493446 7999.977051 92.047623 19802.007812 92.552773 10089.995117 99.020897 7911.773926 112.087059 127377.507812 114.102577 48358.675781 123.348831 7956.448242 134.068802 819225.875 135.052444 34993.03125 136.036835 108001.179688 136.084473 19645.505859 137.044769 13071.380859 137.068375 215887.6875 138.042358 15232.609375 138.052368 181512.59375 141.690765 7772.629395 144.078506 10287.02832 146.150757 7254.731934 152.079514 15315.040039 153.110748 20655.556641 155.937668 8117.052734 158.092331 30257.148438 162.063568 578997.4375 163.048508 14236.035156 167.441849 8407.035156 177.074127 15339.722656 178.058365 26321.796875 178.082764 24909.076172 179.073944 16465.142578 179.089996 382187.53125 180.0578 19977.923828 180.074097 691973.3125 180.090988 10222.257812 181.082275 14164.415039 182.089249 24477.384766 188.068008 1120762.125 196.109589 9816.917969 197.100891 343340.3125 208.270798 8213.860352 209.01799 53011.886719 213.135773 63154.546875 214.120087 29274.792969 223.120285 14493.510742 224.104477 12604.401367 231.000977 11983.026367 238.131317 18748.298828 239.114731 123055.726562 240.099457 54539.625 241.131363 13859.423828 242.114975 16276.773438 246.072998 37242.207031 255.157623 326819.125 257.127045 14958.261719 266.125336 14693.907227 281.105713 12516.607422 281.137024 247097.359375 281.162506 5811.650879 282.120544 31062.183594 283.103455 10729.445312 283.15271 44749.675781 285.120483 1267365.375 286.10434 413238.625 299.147491 392193.5625 303.131592 15305.330078 309.1315 189476.15625 310.115845 189108.171875 319.74823 10007.019531 327.142151 2126188.5 328.126617 61588.316406 345.15271 2376353.0 345.238464 13913.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016349994 PEPMASS=323.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-11(13(20)21)7-4-8-18-15(17)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H3,17,18,19) INCHIAUX=FSLZJOHAVKCLEP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349994 SCANS=6967 52.63982 16690.152344 53.599121 14748.045898 55.70253 15512.637695 60.053532 42442.773438 60.05648 721897.25 60.320358 15471.09082 62.972931 17562.705078 70.062119 41280.730469 70.065872 713333.0625 70.069687 41899.203125 71.049896 29933.113281 72.081444 136094.671875 79.205673 19292.748047 80.791313 29981.597656 85.076897 25958.546875 86.071747 35747.53125 87.079689 193056.40625 92.550232 81752.78125 92.555878 37413.757812 93.058197 20620.183594 97.076393 85432.882812 100.075684 22882.822266 103.054893 38396.085938 104.063301 22857.851562 107.049583 29296.71875 112.087196 440332.40625 113.06395 29843.857422 113.071213 271231.15625 114.102783 655116.375 115.110703 21790.585938 116.070839 466020.5 120.081093 104014.125 128.070877 34926.296875 130.090012 55293.480469 130.097458 2700530.25 131.049103 85036.070312 131.129105 133678.78125 132.080704 59263.367188 133.106873 19736.183594 141.066086 27236.708984 145.581787 23027.361328 147.093048 19371.191406 149.059723 27019.707031 158.07901 46374.25 158.082748 32659.5625 158.092224 1473402.125 159.100403 90874.34375 160.107864 121445.726562 166.086319 84486.421875 172.111633 164090.171875 174.111343 447807.65625 174.127747 1267700.375 174.143188 43374.097656 175.103165 53123.511719 175.11879 1944113.125 175.134613 51767.585938 190.122528 106532.453125 201.138885 29615.203125 216.149628 82383.296875 217.133133 662129.6875 217.15358 42219.207031 218.074463 34287.953125 218.117294 6010469.5 220.112885 42207.820312 220.133026 443069.96875 231.149063 24179.949219 233.175919 238347.25 235.145264 23282.759766 243.160782 24337.34375 260.138306 171856.359375 261.123047 325591.8125 262.154755 53674.792969 263.138306 154402.21875 264.093384 52914.613281 264.12265 1575970.0 277.161194 96753.882812 278.150604 59531.691406 279.180542 64027.488281 289.11673 49511.160156 305.159576 187494.25 306.144623 381446.3125 323.091858 114290.742188 323.10788 89633.703125 323.170837 14866085.0 323.23465 70036.03125 323.250061 114218.25 324.738708 21041.552734 347.004822 27387.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016349995 PEPMASS=323.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-11(13(20)21)7-4-8-18-15(17)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H3,17,18,19) INCHIAUX=FSLZJOHAVKCLEP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349995 SCANS=6968 50.00301 1862.421021 54.424519 2073.497314 60.056492 46417.5625 63.787281 2075.753174 64.395111 1997.993896 66.125862 1902.155518 70.062279 3181.406738 70.065857 55307.351562 70.706833 2374.839844 72.081497 24287.673828 80.791496 3789.661377 86.07177 2824.030029 87.079727 13815.388672 97.076134 7622.574219 100.076118 3617.39624 105.069801 3463.531982 112.087173 44887.855469 113.065323 2368.757568 113.071312 24997.320312 114.102798 54100.164062 114.224472 2611.661865 116.070732 33211.316406 117.988518 2851.143066 118.086693 15880.508789 120.080551 8044.673828 130.097458 198190.765625 131.048828 6207.905762 131.128983 8138.975098 132.080734 168994.828125 150.090683 4149.727051 157.108719 3344.425537 158.078812 3800.277344 158.092224 115684.421875 159.099884 5000.243164 160.07518 3869.370117 160.107697 7889.800781 166.085632 5744.518066 172.111511 8438.743164 174.110962 37715.417969 174.127441 102089.070312 175.103195 5326.994629 175.118759 172763.140625 175.141434 3739.677246 177.024048 7870.708496 177.060242 3556.147461 178.085968 65362.519531 183.438263 2520.270508 188.069427 2858.560303 190.121628 7774.026855 191.039291 6022.952637 191.076431 8755.431641 191.340378 2401.706543 192.077057 2686.220215 201.138565 5092.855957 208.873108 2877.883057 210.049057 3702.848633 214.005966 9634.527344 216.148605 7326.628418 217.133209 43186.429688 218.117279 393943.65625 219.081985 7209.215332 219.370575 2648.450928 220.13266 34346.097656 231.126862 5553.007812 231.148743 77118.140625 233.176468 21809.455078 255.003662 3378.972168 260.139587 15606.738281 261.123566 19248.443359 262.154968 5701.771484 263.138916 7471.559082 264.12265 88215.5 277.154144 250429.890625 278.149689 3690.510742 279.180969 5699.349121 282.071198 10302.539062 289.117432 3902.915283 305.160431 9655.917969 306.144196 33928.203125 323.170807 1061140.375 323.250153 7495.873535 END IONS BEGIN IONS TITLE=CCMSLIB00016349996 PEPMASS=323.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-11(13(20)21)7-4-8-18-15(17)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H3,17,18,19) INCHIAUX=FSLZJOHAVKCLEP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349996 SCANS=6969 52.208488 1988.602173 54.52824 3114.406494 60.056469 67999.640625 63.170601 2447.9104 63.64373 2140.939209 65.737373 2497.214111 70.065887 77810.492188 71.049751 4458.960938 72.081543 28471.328125 80.79142 3734.660645 85.076317 6592.294434 86.071716 5537.18457 87.079681 26345.414062 91.054817 3303.968018 92.550018 3073.596436 95.904251 2411.382324 97.076286 9613.928711 98.060066 2989.155518 100.90728 2706.260498 103.054138 3204.337158 112.087212 53488.398438 113.071228 32949.421875 114.095009 3362.551514 114.102867 81772.242188 116.070793 56273.960938 118.086182 11814.798828 119.068939 3681.940674 120.080627 8590.807617 122.985481 2527.183838 130.065063 4941.616211 130.097488 308158.53125 130.105789 4156.820801 130.454178 2677.079834 131.049271 6389.613281 131.129257 14323.033203 132.08078 170043.296875 141.065536 3308.672607 147.090256 4540.092773 149.05899 4576.618652 150.090927 3534.634521 153.047577 2606.756348 157.107895 3138.886719 158.092316 168347.046875 158.102859 2431.019287 158.105957 4871.430176 159.100143 7025.347656 160.107742 12141.888672 166.08577 11624.99707 172.11174 20107.183594 174.110962 65293.71875 174.127441 152411.5 174.143311 4527.806152 175.103104 5797.104492 175.118805 231534.9375 175.130814 4014.691162 178.071579 4532.132812 178.086029 66213.25 178.097397 1823.796387 190.122513 8475.835938 201.138336 5223.714844 216.149414 12159.780273 217.133484 73654.421875 218.11734 608080.1875 220.133087 45646.023438 231.126907 5343.279785 231.149017 78432.523438 233.176086 27680.927734 235.143906 2756.098389 260.139313 15096.280273 261.123505 25109.378906 262.154022 5044.69043 263.140289 13187.083008 264.122742 122528.5 264.151794 3992.483398 277.154144 265990.71875 278.152252 3452.36084 279.181519 7155.059082 282.070221 6258.399902 288.132172 4335.339355 289.118073 8399.484375 305.159576 15008.630859 306.144043 49180.765625 323.170929 1330213.625 END IONS BEGIN IONS TITLE=CCMSLIB00016349997 PEPMASS=345.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N4O4/c16-11(13(20)21)7-4-8-18-15(17)19-12(14(22)23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H3,17,18,19) INCHIAUX=FSLZJOHAVKCLEP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349997 SCANS=6970 52.883511 6469.365234 56.493069 7683.793945 57.167919 8599.457031 59.9319 8059.35498 67.156273 8301.962891 70.066002 47735.445312 72.08123 7215.004395 77.493446 7999.977051 92.047623 19802.007812 92.552773 10089.995117 99.020897 7911.773926 112.087059 127377.507812 114.102577 48358.675781 123.348831 7956.448242 134.068802 819225.875 135.052444 34993.03125 136.036835 108001.179688 136.084473 19645.505859 137.044769 13071.380859 137.068375 215887.6875 138.042358 15232.609375 138.052368 181512.59375 141.690765 7772.629395 144.078506 10287.02832 146.150757 7254.731934 152.079514 15315.040039 153.110748 20655.556641 155.937668 8117.052734 158.092331 30257.148438 162.063568 578997.4375 163.048508 14236.035156 167.441849 8407.035156 177.074127 15339.722656 178.058365 26321.796875 178.082764 24909.076172 179.073944 16465.142578 179.089996 382187.53125 180.0578 19977.923828 180.074097 691973.3125 180.090988 10222.257812 181.082275 14164.415039 182.089249 24477.384766 188.068008 1120762.125 196.109589 9816.917969 197.100891 343340.3125 208.270798 8213.860352 209.01799 53011.886719 213.135773 63154.546875 214.120087 29274.792969 223.120285 14493.510742 224.104477 12604.401367 231.000977 11983.026367 238.131317 18748.298828 239.114731 123055.726562 240.099457 54539.625 241.131363 13859.423828 242.114975 16276.773438 246.072998 37242.207031 255.157623 326819.125 257.127045 14958.261719 266.125336 14693.907227 281.105713 12516.607422 281.137024 247097.359375 281.162506 5811.650879 282.120544 31062.183594 283.103455 10729.445312 283.15271 44749.675781 285.120483 1267365.375 286.10434 413238.625 299.147491 392193.5625 303.131592 15305.330078 309.1315 189476.15625 310.115845 189108.171875 319.74823 10007.019531 327.142151 2126188.5 328.126617 61588.316406 345.15271 2376353.0 345.238464 13913.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016349998 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O5/c14-11(16)7-10(13(19)20)15-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H2,14,16)(H,17,18)(H,19,20) INCHIAUX=CRYBZOCULQWHBP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349998 SCANS=6971 58.03907 2250.198486 58.776039 5017.018066 58.930321 2287.084473 59.140598 2026.977173 60.045189 4622.967285 69.805313 2820.541992 70.06588 26703.890625 75.081306 2432.916504 75.6492 2590.960938 77.039597 6445.813965 79.463333 2599.074707 80.72731 2496.345703 86.027206 2283.196533 87.05114 4249.974121 87.055923 49319.972656 88.039978 3710.032227 88.11174 2935.679199 91.055382 9344.955078 92.550613 5031.536133 93.993362 3098.071045 101.825256 2668.098633 103.054497 19460.695312 105.069977 3261.67749 107.049377 7076.558594 113.541702 2683.547852 116.034431 3937.722656 116.070824 56379.71875 118.569221 2870.728271 119.073196 39120.835938 120.080963 130129.78125 128.802612 3029.000977 130.06514 883582.6875 130.085052 6254.649902 131.049118 24616.804688 132.080795 136866.234375 133.060684 7351.96875 144.080719 29615.769531 145.064682 3595.208008 146.096207 25115.449219 148.075638 36981.632812 149.059647 9103.599609 158.060379 13122.506836 166.085831 11838.844727 172.075623 62089.902344 174.091324 48872.476562 176.038467 9173.759766 176.045883 6823.335449 176.07048 1504257.75 176.102631 12413.130859 189.101868 44728.25 189.146378 8909.389648 190.086334 11318.387695 191.117493 22543.503906 192.102127 17485.556641 194.080856 8868.169922 200.070129 14282.758789 201.053452 4071.172119 207.112488 7875.893066 211.983215 2766.229004 217.097595 10496.15918 217.133224 57066.257812 218.081024 743252.1875 218.116974 81191.710938 218.136948 2116.556152 222.075851 460666.375 235.030319 3704.523438 235.058502 18248.728516 235.068069 13557.966797 235.107483 2449674.75 235.147446 31742.771484 236.091553 40327.824219 241.678131 2681.972656 263.139954 17322.025391 264.086975 28393.205078 264.120605 29513.455078 281.112976 407490.0625 281.148071 26826.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016349999 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O5/c14-11(16)7-10(13(19)20)15-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H2,14,16)(H,17,18)(H,19,20) INCHIAUX=CRYBZOCULQWHBP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016349999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016349999 SCANS=6972 56.32185 2073.395996 58.776138 3528.945068 66.139641 2183.419678 69.789711 2189.077637 70.066032 16075.673828 71.789848 2638.311523 87.055969 28530.693359 88.039833 4616.121094 91.055069 5647.012695 92.552261 5300.853027 103.054367 12828.048828 105.070168 3695.936768 106.58271 2665.104248 107.049179 3683.782959 116.070877 36886.484375 119.073273 15438.755859 120.072433 4733.779785 120.081017 103037.640625 130.065155 592292.4375 131.049149 21785.027344 132.070862 3465.887207 132.080765 64157.867188 133.06041 5199.814941 144.080978 19980.09375 146.096497 22126.890625 148.075745 22729.066406 149.059845 8819.244141 158.060318 7048.301758 166.086166 3806.094971 172.061508 4538.89502 172.075562 37552.660156 174.091324 32491.197266 176.070511 917537.0625 189.102188 27215.765625 189.147385 2798.75415 190.086563 7758.300293 191.118118 11654.067383 192.10173 18853.820312 200.069962 4898.53418 207.112289 4023.316162 211.984924 3335.101807 217.096573 9975.916016 217.133484 39075.820312 218.081085 461648.65625 218.1138 59812.527344 222.075882 243173.921875 235.058426 11511.444336 235.067902 6942.428711 235.107529 1563938.25 235.147766 23514.867188 236.091644 19533.480469 263.138763 12873.304688 264.086578 22926.310547 264.122437 18594.787109 281.113098 294507.53125 281.147614 19513.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016350000 PEPMASS=303.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O5/c14-11(16)7-10(13(19)20)15-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H2,14,16)(H,17,18)(H,19,20) INCHIAUX=CRYBZOCULQWHBP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350000 SCANS=6973 55.351761 1748.494751 59.81358 1772.371582 62.800289 1792.182983 75.772537 3018.584961 83.405869 2365.293701 92.552277 4549.565918 110.021378 9137.972656 120.989647 7558.40918 138.016129 68557.226562 140.031174 3224.485596 145.612289 2406.695068 154.034805 2658.692383 155.042526 49614.996094 156.078354 6856.544922 170.093918 45977.550781 174.088791 15112.310547 182.056961 16704.841797 188.068237 41080.390625 188.104065 5310.841309 197.638428 2377.179688 200.068314 10760.338867 213.09993 28171.546875 214.083588 203323.015625 214.104706 3673.792725 241.09433 11082.402344 244.057739 35614.644531 257.088684 13673.84082 258.073212 6150.479492 285.120819 8359.224609 286.068726 33279.84375 303.094727 677630.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350001 PEPMASS=303.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O5/c14-11(16)7-10(13(19)20)15-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H2,14,16)(H,17,18)(H,19,20) INCHIAUX=CRYBZOCULQWHBP-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350001 SCANS=6974 55.319729 2019.646606 62.644299 1999.526123 75.77256 3949.086182 77.686096 2210.697021 92.54969 5166.872559 92.554817 2700.381836 109.037437 7860.808105 110.021423 24733.654297 116.982239 2463.237549 120.989441 12333.657227 127.107613 2424.575195 138.016098 189748.84375 138.025131 2799.303711 138.052536 2904.918701 139.02417 5560.615234 143.046707 3978.392822 144.078918 3350.827148 154.034424 7875.49707 155.042542 163936.421875 156.078323 16177.982422 161.324051 2331.477051 170.093842 117732.039062 174.088699 75576.953125 174.103912 3651.104492 180.020905 2961.98877 182.057388 69351.726562 188.06813 123681.898438 188.085632 4211.608887 188.102585 14103.770508 200.068024 46150.585938 213.099762 73341.03125 214.083603 414726.40625 224.067551 3615.578613 241.094345 34345.332031 244.057709 138236.203125 257.088959 23919.505859 258.073944 10919.452148 283.865631 2735.871582 285.120911 9411.71875 286.068298 52804.867188 303.022888 13779.930664 303.038574 10409.162109 303.094727 2186821.75 303.152374 11229.620117 303.166016 12828.40332 305.811127 3451.743896 END IONS BEGIN IONS TITLE=CCMSLIB00016350002 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-11(16)7-10(13(19)20)14-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=ZRZZITRXMDEZGW-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350002 SCANS=6975 51.39904 2110.773438 54.766731 10513.234375 62.979679 2076.52832 62.982552 18412.326172 78.15313 2664.824463 89.969933 3073.063477 92.54911 7816.704102 92.554962 5689.64209 116.070427 4570.869629 120.080559 8281.874023 121.08432 4185.32959 132.052048 2896.518555 134.068817 22297.732422 146.054459 6837.756836 152.496246 2377.424072 162.049789 46821.253906 175.081223 4509.118652 176.016068 2846.609863 182.686111 2320.601562 188.143341 24200.326172 189.146606 8442.958008 190.149887 23483.021484 201.06131 6640.754395 203.635071 2468.232422 218.977386 4659.072266 219.014526 12031.838867 219.027435 29696.234375 219.03627 24124.712891 219.071426 4325901.5 219.106781 23306.304688 219.115982 31518.734375 219.127884 8974.09082 219.153351 3823.482422 220.074631 83223.570312 234.148804 31332.199219 235.151566 15939.753906 236.118225 3043.507568 236.154526 112042.070312 236.178772 5003.880371 237.081909 11578.913086 259.06308 8561.889648 260.097931 9511.15332 268.064514 17451.136719 282.07489 15293.476562 282.121155 149665.0 282.159058 22491.726562 282.220978 4396.145996 END IONS BEGIN IONS TITLE=CCMSLIB00016350003 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-11(16)7-10(13(19)20)14-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=ZRZZITRXMDEZGW-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350003 SCANS=6976 54.979038 1951.011841 59.022141 2712.705322 66.443153 2091.262451 66.888412 2199.753174 67.55201 2275.192871 88.039833 38234.546875 91.055397 6734.05957 92.5532 3276.612793 103.054543 31277.337891 107.049294 14887.873047 116.033943 3529.55249 119.073097 69081.328125 120.081032 58100.011719 121.065208 6079.135742 126.310753 2496.850342 130.065094 652587.5 131.049194 48579.175781 132.080734 23860.871094 134.044479 9854.129883 142.878906 2650.387939 144.081039 16194.352539 145.064301 3348.071045 146.044662 2957.291504 146.096619 15660.946289 148.075302 25477.978516 149.059769 13518.741211 149.75502 2339.673828 158.059845 10554.920898 172.07547 48047.164062 176.070389 590213.375 190.08606 42327.039062 192.102081 5326.962891 200.069962 8321.890625 208.096649 7022.817871 218.080902 503021.71875 218.137604 4684.650391 219.120239 3395.49585 222.075821 103878.476562 236.028824 4692.234375 236.041931 14771.063477 236.051956 12498.520508 236.0914 2026942.25 236.130997 7996.686035 236.14119 14469.958008 241.06076 2592.753906 282.096832 285284.34375 282.129211 5582.90918 282.219147 5111.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016350004 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-11(16)7-10(13(19)20)14-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=ZRZZITRXMDEZGW-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:3297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350004 SCANS=6977 53.117149 1572.285767 59.25383 1569.569336 65.640518 1571.658691 70.250931 1957.311768 88.039818 8642.435547 92.551132 2689.299072 103.054497 4020.375 107.049149 3366.241455 119.073097 10612.460938 120.08091 10508.845703 121.06517 3373.220947 130.065094 130791.171875 131.048935 5810.334473 131.068359 2485.171631 132.080734 4855.629883 136.673843 2296.283447 144.080444 3753.644775 146.095963 3317.125488 148.075516 3787.575439 155.611221 2297.525146 172.074783 8152.917969 176.070435 109798.859375 177.074432 4290.886719 190.086197 8053.176758 212.619019 2110.173828 218.081009 93074.234375 218.113724 2502.437012 219.084595 2115.213867 219.120499 4133.582031 222.075272 22131.490234 223.079102 2399.955566 236.09137 351319.625 236.109268 11926.452148 253.241364 2204.477051 282.071167 1681.342896 282.096405 50925.472656 282.125092 2819.034668 282.219177 6288.555664 END IONS BEGIN IONS TITLE=CCMSLIB00016350005 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-11(16)7-10(13(19)20)14-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=ZRZZITRXMDEZGW-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:2650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350005 SCANS=6978 59.022091 2117.973633 69.561508 3037.551025 69.848396 1986.051636 72.699211 2035.437256 77.039467 2694.739014 86.121048 2427.747559 88.039917 39602.496094 91.055237 4783.03418 92.553108 3329.075195 99.304527 2460.293213 102.005043 2550.932129 103.054451 30171.478516 107.049683 16575.953125 110.071587 4596.625 116.034737 4111.794922 119.073151 71375.078125 120.080971 60215.488281 130.06514 609166.625 131.04921 54977.207031 132.080795 19595.525391 134.044754 13305.569336 144.081055 22004.986328 146.060257 3410.161377 146.096542 12596.785156 148.075394 22347.402344 149.059677 16601.435547 158.06041 7027.579102 172.075424 46188.78125 176.070465 746771.625 177.073685 3135.746094 190.086365 40890.074219 192.101334 5548.082031 194.081772 3890.195557 200.069519 4156.055176 208.097656 4053.981445 211.354919 2393.075439 218.081009 428274.5 218.137192 4573.096191 219.085236 3048.498047 219.120514 3921.543701 222.059479 5323.847168 222.075821 256111.734375 236.042587 13798.838867 236.091461 1727819.375 236.131348 6200.680176 236.141235 13056.347656 236.211273 3571.005859 264.086639 9440.470703 282.096893 309126.875 282.128967 6007.168945 282.217896 4371.074219 282.315826 7076.336914 291.626007 2675.317627 END IONS BEGIN IONS TITLE=CCMSLIB00016350006 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-12(17)7-6-10(13(18)19)15-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=HXHOXUIZVFYTTR-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350006 SCANS=6979 51.02417 3925.604248 55.886219 2366.57666 57.44315 2277.964111 58.051231 2395.58252 58.923859 2445.959961 62.526031 6644.94873 72.081558 5301.795898 77.039543 4157.008301 88.039917 15087.229492 91.054657 35347.058594 92.058342 6183.96875 92.549263 15931.993164 92.555473 5587.527344 100.184319 3060.163574 102.055527 18939.933594 103.054581 46298.738281 105.033821 12665.322266 107.049667 24650.03125 108.667587 2847.623047 113.02359 63885.757812 118.066032 4120.212402 118.08625 16229.818359 119.073174 109316.3125 120.081093 92329.90625 121.064873 41882.882812 121.084023 6136.92627 129.069443 7039.352539 130.038986 8818.576172 130.044693 20704.388672 130.049606 17468.691406 130.06514 2909328.75 130.085403 18913.761719 131.049194 87831.164062 131.068604 144451.546875 132.0522 18692.355469 132.080688 13037.208008 133.055222 6465.418457 133.083801 7157.737305 134.059753 3993.502686 135.080231 40742.941406 144.080933 30084.962891 146.05986 11353.375977 146.09642 31331.941406 148.041885 5889.164551 148.060242 23651.396484 149.05954 73857.203125 158.060028 8843.21875 161.047028 13267.522461 162.055283 23016.703125 162.09108 10374.892578 172.075531 76730.085938 173.078033 5019.505859 176.070435 860377.8125 177.073898 123729.78125 179.085449 3669.432373 181.101074 12468.076172 184.161407 3156.940674 188.070358 10530.967773 188.203629 3022.469727 189.0746 16228.541016 190.071228 11006.974609 190.08609 437755.6875 190.09996 7552.133789 191.08934 68758.4375 192.1017 8946.474609 193.104477 3744.252441 194.099426 7909.868652 200.069824 11394.696289 201.072495 3676.163086 204.101959 36936.136719 205.103165 5091.59668 206.099655 17508.423828 207.1082 3212.428955 208.096436 20541.189453 218.081039 104994.609375 218.099854 2312.613037 219.083832 6293.503418 222.057129 3693.750244 232.073608 5834.250488 232.096725 142745.25 232.114334 2341.819336 233.099258 14535.128906 235.106186 4489.714844 236.0914 889715.0 236.110107 37107.300781 237.094849 89145.523438 240.104675 4144.789062 249.123077 19466.974609 250.052292 17121.347656 250.106796 2993286.0 250.126389 145743.0 250.161896 20049.345703 250.177155 6192.446289 251.111221 7225.485352 252.120605 6533.145508 257.136871 3534.520752 278.119751 10506.9375 279.119232 5686.226562 296.111359 548347.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350007 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-12(17)7-6-10(13(18)19)15-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=HXHOXUIZVFYTTR-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350007 SCANS=6980 55.018902 2576.498047 62.525661 2900.499023 66.482758 2538.278564 74.223457 2360.217529 81.021812 2691.137695 81.228813 2384.98999 83.442818 2556.64209 84.039909 4591.11084 84.045021 123827.585938 84.050262 4168.739746 84.0812 4117.722168 85.029037 35665.292969 88.607628 2130.138184 91.054527 22930.033203 92.553017 2469.7854 99.278214 2405.041992 102.055321 36738.804688 103.054443 24717.998047 103.903389 2298.449219 105.069962 2709.741699 107.049492 11881.719727 119.07312 38257.464844 120.080963 157993.484375 121.064903 5237.942383 130.049973 14193.446289 130.065247 6334.917969 131.0336 6715.237305 131.049103 42589.011719 141.069977 7123.015625 144.080429 15720.799805 148.059937 8953.158203 149.059662 10113.097656 158.096268 49656.972656 159.080399 6351.727051 166.086182 68587.070312 168.080765 23084.773438 169.064957 9238.21582 184.077087 12541.916992 186.091232 908497.125 187.094482 9126.571289 204.101822 372159.375 214.086456 23884.3125 232.096634 744957.6875 233.100204 14818.547852 233.136765 5843.887207 250.054596 44330.996094 250.107101 1951442.75 250.150375 8799.546875 250.161102 12850.499023 250.176788 5404.269531 296.112457 544693.3125 296.237488 3582.564941 296.279327 4794.720215 296.330078 9208.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016350008 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-12(17)7-6-10(13(18)19)15-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=HXHOXUIZVFYTTR-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350008 SCANS=6981 55.233891 1961.847534 55.990631 1973.133423 56.025799 2034.114624 74.07476 2297.820801 78.737534 2511.430908 84.045021 41633.609375 84.081589 5579.800781 85.024384 2074.103516 85.029228 6555.801758 91.054939 4875.302246 92.552277 8170.019531 102.055527 10272.573242 103.054893 8208.885742 107.049919 6254.69873 119.07357 6733.803223 120.080948 43523.933594 128.8069 2364.795654 130.049454 14525.540039 130.06604 2792.229004 130.085678 2426.83667 131.034424 3804.033936 131.05011 14761.839844 131.705688 2197.993896 143.740601 2325.472412 144.080872 4409.734375 148.059937 2674.351807 149.060272 5063.894043 158.096375 13133.710938 166.086121 18471.734375 168.080902 8219.121094 186.078049 2768.854492 186.091187 223629.078125 187.094559 22658.669922 200.284607 2299.637695 204.10173 106076.125 204.117386 3027.043701 205.105545 4554.586914 214.086487 8950.06543 232.096588 384917.46875 232.146912 2976.715088 233.099869 38844.367188 233.136276 6112.921875 250.106903 409819.15625 250.227448 4335.679688 296.112 187792.5 296.166229 6053.871582 296.232758 11803.545898 296.330872 17752.318359 297.532837 2388.895264 END IONS BEGIN IONS TITLE=CCMSLIB00016350009 PEPMASS=318.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-12(17)7-6-10(13(18)19)15-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=HXHOXUIZVFYTTR-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:2193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350009 SCANS=6982 66.408691 1935.66394 87.794769 2306.733398 92.553528 6762.475586 105.230843 1928.562866 139.851913 2075.017578 149.851288 2547.586914 169.985489 7869.386719 170.042557 8489.491211 188.068024 4730.336914 199.739944 2144.114746 228.09845 3654.803467 254.078644 5633.302734 272.088898 10604.912109 300.05246 4122.460938 300.083923 55172.515625 306.957977 2506.362305 318.035461 8670.800781 318.094238 177876.25 318.149017 3972.643311 318.243805 2697.384766 318.315735 14218.041992 END IONS BEGIN IONS TITLE=CCMSLIB00016350010 PEPMASS=295.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H18N2O5/c15-12(17)7-6-10(13(18)19)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H2,15,17)(H,18,19)(H,20,21) INCHIAUX=FEXFSWPERCUQJW-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350010 SCANS=6983 50.600899 3466.205811 55.019279 3711.623535 58.0233 4572.98291 60.177929 3432.842529 72.081741 4138.309082 74.792519 3951.591553 78.553818 3641.413818 82.331932 4166.640137 84.039886 7651.72168 84.045029 211683.609375 84.049263 4922.128418 84.081451 61178.28125 85.029137 29755.902344 90.977173 31783.851562 91.054749 22031.068359 92.551964 11753.988281 101.071129 5367.384766 102.055367 46186.511719 103.05481 15548.854492 120.081017 110335.609375 130.049973 1176792.875 130.08638 32872.921875 131.04953 17959.097656 132.080841 13427.842773 144.080444 12061.003906 147.075409 4447.788086 149.059784 9207.821289 158.096344 41706.515625 158.963913 32922.597656 159.080872 10152.657227 166.086578 48506.222656 168.080719 30942.628906 169.064789 9391.546875 184.075897 13451.488281 186.091278 1550776.5 186.125427 9755.255859 188.070389 12660.217773 188.142563 8435.165039 203.117859 79540.484375 204.101974 280081.53125 214.086929 31241.121094 226.951202 11379.117188 231.149796 12055.665039 232.048904 17068.59375 232.096741 2771174.75 232.13382 68593.8125 233.733948 3669.996338 249.123199 973708.0 249.163666 11516.100586 249.946304 4564.284668 250.107086 57014.671875 260.091522 34161.847656 278.102264 50077.492188 278.139221 13847.4375 295.128845 665893.0 295.163361 52682.550781 295.220245 13006.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016350011 PEPMASS=295.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H18N2O5/c15-12(17)7-6-10(13(18)19)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H2,15,17)(H,18,19)(H,20,21) INCHIAUX=FEXFSWPERCUQJW-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350011 SCANS=6984 51.024078 2513.286133 58.68391 2357.541016 60.045269 2875.951172 62.27969 3098.485107 70.065849 3050.630859 77.03965 6502.776367 87.055801 5539.90332 88.039719 3248.294678 91.049133 5869.53125 91.054771 101593.054688 91.060318 6020.434082 102.05526 8473.473633 103.054604 29004.625 103.470558 2936.899658 104.058281 9006.548828 105.069962 5875.02002 107.049431 12735.892578 113.023407 33132.214844 116.95639 2847.599121 118.065628 5204.481445 118.086113 5180.148926 119.073189 12414.787109 120.072357 6056.977539 120.080963 117386.742188 121.0653 5284.797852 130.065155 1512112.875 130.085571 17095.587891 131.038986 5730.095215 131.049194 189581.0 131.056946 4838.497559 132.042343 3284.65625 132.052505 137343.171875 132.06282 3799.012695 132.080688 72291.429688 135.079941 8176.133301 144.0811 26014.527344 146.060059 31190.001953 146.096344 24935.785156 147.075928 6657.052246 148.075363 5751.651855 148.09285 3767.073486 149.059387 11841.274414 150.091125 2937.519287 158.059906 13071.246094 162.055054 3390.688477 162.091309 12146.077148 164.070496 12146.493164 170.058929 3322.380371 172.075638 40182.886719 176.070465 1093537.25 176.102264 7102.85791 178.086395 11788.582031 182.806671 3418.085938 188.07045 86247.6875 189.101974 36215.0 189.12027 4379.15332 190.086136 538500.6875 192.102036 8706.822266 193.086609 5393.888672 196.094879 5054.242188 200.070023 14277.203125 204.10257 29393.673828 205.100769 7512.694336 206.104858 38148.914062 207.099762 30527.667969 208.096878 20981.574219 210.128021 30024.033203 211.095749 3403.158203 217.097198 7374.005371 218.080688 52373.917969 218.117264 9219.211914 232.09668 125747.320312 232.130325 15545.978516 235.107483 217454.40625 235.132065 5585.639648 236.091446 693538.8125 245.125931 3794.838623 249.12326 1510832.625 249.177231 11674.145508 250.107101 54565.515625 253.105347 17562.734375 256.132507 32596.423828 267.166046 6888.821777 277.153961 5360.374512 278.11673 22202.447266 278.142853 5870.367676 295.128265 375661.5 295.196198 3953.50708 END IONS BEGIN IONS TITLE=CCMSLIB00016350012 PEPMASS=317.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H18N2O5/c15-12(17)7-6-10(13(18)19)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,16H,6-8H2,(H2,15,17)(H,18,19)(H,20,21) INCHIAUX=FEXFSWPERCUQJW-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350012 SCANS=6985 62.45665 1984.950073 79.276466 3369.662109 81.018829 2829.382568 89.462593 2077.555664 90.694183 2153.561523 92.550301 4827.891113 123.052452 5847.434082 124.037041 103907.585938 151.035965 5565.651855 151.047668 85368.476562 152.031769 135860.03125 152.043396 2177.067383 153.038849 5618.739746 154.047089 2748.558838 168.050537 6790.989746 169.058212 145041.9375 169.093811 3316.862549 188.06752 8428.045898 211.120529 3356.664307 227.115112 54211.992188 228.09938 6658.994141 237.100296 2960.13623 253.093597 8119.584961 254.0784 124408.664062 255.110168 39775.101562 271.105072 24647.119141 272.089355 25813.035156 281.089325 50488.925781 282.072144 16085.845703 299.06488 4552.674316 299.099884 142803.71875 299.134766 5941.337891 300.083893 329599.28125 317.110474 1173233.75 317.141266 33197.382812 328.670593 2916.094482 END IONS BEGIN IONS TITLE=CCMSLIB00016350013 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=FVQDAMVODWHNOJ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350013 SCANS=6986 50.015919 8164.200684 51.023911 9447.057617 51.227859 4626.334961 55.838379 4160.660156 58.788429 4619.183105 60.05077 4402.966309 63.023769 5297.405273 63.488811 4351.023926 65.03952 17317.648438 66.012283 4552.402344 88.03994 20530.222656 89.039253 9132.702148 90.047012 9779.660156 90.148598 5829.995117 91.02948 10960.59375 91.036018 15729.400391 91.042686 64221.300781 91.054771 10020439.0 91.064018 55463.121094 91.066582 56107.460938 91.076843 14158.099609 105.070122 17908.445312 107.049377 8397.100586 113.963821 23805.333984 131.048843 15087.525391 132.028961 34470.828125 132.08078 352798.90625 141.958389 11440.788086 146.933624 6242.94873 150.090973 11754.987305 159.968842 15624.802734 162.050034 351015.53125 164.070251 113517.945312 178.086075 1087477.875 178.119156 10121.749023 178.135483 8105.736816 200.973267 7600.108398 224.091476 1736877.125 224.137054 15468.998047 END IONS BEGIN IONS TITLE=CCMSLIB00016350014 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=FVQDAMVODWHNOJ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350014 SCANS=6987 51.216648 11110.415039 54.86916 8226.916016 76.040047 17696.951172 77.039261 15628.712891 79.055183 20659.201172 91.054489 62660.078125 92.553047 36729.746094 101.434967 9780.481445 103.054466 130954.515625 105.070107 162502.34375 107.04953 100443.0625 115.054253 12458.154297 116.070541 10664.823242 117.057503 59876.113281 119.073341 78866.421875 120.080879 17820.443359 121.064987 54507.335938 130.064972 54313.332031 131.049149 249474.046875 132.029236 12945.082031 132.060318 31429.066406 132.08078 5029369.0 141.958099 11077.591797 146.02803 10105.699219 149.059891 96447.257812 150.091263 128312.734375 159.968796 23549.984375 160.076508 12079.071289 178.025223 18285.214844 178.044266 29256.951172 178.053772 87948.351562 178.061111 71443.117188 178.086105 13154411.0 178.112015 71138.203125 178.118637 88158.953125 178.127518 30497.908203 178.136719 14274.620117 178.156479 18323.410156 224.068268 21182.316406 224.091492 923968.3125 224.113708 11360.635742 224.126938 24268.466797 END IONS BEGIN IONS TITLE=CCMSLIB00016350015 PEPMASS=224.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H13NO4/c13-10(14)7-12-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)(H,15,16) INCHIAUX=FVQDAMVODWHNOJ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350015 SCANS=6988 54.280769 2172.14209 56.05035 52832.359375 62.051479 2120.669678 74.06073 5562.935059 77.039238 2924.492676 79.054703 3552.610596 89.530922 1979.164307 89.894943 1906.512329 90.037941 3809.52832 91.054787 25971.345703 92.05806 5640.810059 92.55114 4344.459473 95.049461 3534.069092 102.037643 12225.636719 102.055679 2155.539795 105.044853 2139.8396 105.070091 5155.228516 105.473984 2286.691162 106.065643 3131.786621 107.034279 6642.981934 107.037827 5310.050293 107.049454 1094749.25 107.064323 7700.876465 113.964378 3792.18042 118.032341 2040.430664 118.065308 2649.68042 119.073418 10287.902344 121.064919 14146.885742 122.060631 3003.920654 128.180084 2082.890869 129.070282 3135.706787 131.974304 2857.224854 134.780655 2177.532715 135.080536 6233.708496 141.959213 3074.483154 144.047623 3664.041016 145.064651 4864.353027 146.096375 62588.238281 148.076019 4564.320801 149.059601 19641.052734 153.027344 3613.450439 153.036728 162139.59375 153.055145 2608.868408 159.969406 5516.958496 162.058228 10261.260742 164.073822 99512.882812 174.058395 11461.523438 178.068756 2388.395996 179.052032 11025.666992 180.399323 2389.641357 196.078949 397484.3125 196.092087 14593.364258 206.086609 14542.259766 206.11731 71095.382812 224.073471 94333.101562 224.094818 66046.523438 224.126114 11749.085938 224.14679 4003.867676 224.215012 3314.103516 224.237122 13117.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016350016 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)14(16(22)23)18-13(19)9-17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,10,12,14,17H,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t12?,14-/m0/s1 INCHIAUX=HGZZXUHMVKWXNP-PYMCNQPYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350016 SCANS=6989 69.287552 40009.632812 72.077438 32322.845703 72.08152 1271769.75 72.084648 16712.400391 80.43383 21086.103516 87.17981 22694.736328 91.050041 36168.039062 91.054337 112696.09375 92.554626 52923.464844 103.054497 27886.699219 104.063049 24061.306641 105.05854 23585.421875 105.069977 135184.109375 107.049828 27757.923828 115.054359 88724.320312 117.057678 99729.023438 118.065086 24315.291016 118.077713 26468.650391 118.086449 1349344.375 118.095062 43141.128906 119.072968 34140.285156 120.081322 87455.101562 121.064949 48690.914062 129.103012 24479.078125 130.065048 258640.15625 131.049286 53386.378906 132.06041 81011.210938 132.08078 13779157.0 132.1017 95525.453125 139.234848 32172.976562 146.059998 70684.203125 146.100189 31203.947266 149.059021 132171.578125 150.091232 425265.09375 158.092804 28030.082031 160.075623 177983.328125 160.111313 27571.251953 167.086929 26312.125 168.088806 52537.761719 174.112518 31956.193359 174.12764 346381.78125 178.086075 5567933.0 180.08403 104985.742188 188.07019 176249.125 218.11705 58974.925781 220.133408 203511.640625 231.148926 6734052.0 239.342865 28742.710938 259.144165 99827.195312 263.138489 100951.882812 264.122284 34517.835938 277.072327 45895.78125 277.091064 116610.359375 277.10553 82579.929688 277.154327 19903144.0 277.217712 122801.710938 277.234253 53527.90625 305.149139 43323.046875 323.159912 3573539.75 328.706329 31922.228516 331.523163 29817.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016350017 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)14(16(22)23)18-13(19)9-17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,10,12,14,17H,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t12?,14-/m0/s1 INCHIAUX=HGZZXUHMVKWXNP-PYMCNQPYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350017 SCANS=6990 52.547089 7494.794434 53.28294 7285.745117 57.786442 8791.53125 69.287483 20238.828125 72.077431 21262.201172 72.081528 683115.1875 72.084824 13701.734375 73.93013 9595.133789 77.004639 8823.617188 77.039139 10997.587891 91.055298 33498.78125 92.548752 10765.033203 92.553658 16432.830078 103.05497 16068.161133 105.033974 25579.601562 105.070007 74565.289062 107.049713 12344.635742 115.054649 37569.929688 117.057899 40864.097656 118.065407 11807.356445 118.086472 684140.625 119.073227 15876.494141 120.081123 49856.421875 121.065392 11684.981445 130.065033 176416.6875 130.09758 16502.384766 131.048859 25413.761719 132.059845 49336.960938 132.080811 7514649.5 132.09671 44865.855469 132.101547 47844.167969 144.081421 21614.716797 145.07605 9944.261719 146.059875 138679.09375 149.059799 22361.373047 150.091431 194835.90625 160.075638 108403.773438 168.088882 28444.074219 174.111954 16800.791016 174.127655 182867.21875 174.1427 11328.851562 175.108124 15757.483398 178.086136 2633095.0 178.12764 13105.794922 188.070465 337864.4375 192.064453 13863.827148 204.102448 14487.918945 218.117706 14330.374023 220.078613 8914.426758 220.133286 124426.5 231.148987 3437488.75 231.196243 24335.664062 259.120117 13180.970703 259.144562 46840.730469 264.122711 15974.108398 277.090454 67383.203125 277.154419 9544814.0 277.217163 60209.089844 305.126648 29359.253906 306.110077 10019.334961 323.159943 1616901.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350018 PEPMASS=345.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)14(16(22)23)18-13(19)9-17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,10,12,14,17H,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t12?,14-/m0/s1 INCHIAUX=HGZZXUHMVKWXNP-PYMCNQPYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350018 SCANS=6991 56.682461 3267.811035 61.290901 3549.919922 61.517059 6245.357422 81.033943 8601.608398 86.283417 6116.575195 91.054588 24703.400391 92.058167 5475.716797 92.554466 9970.522461 98.021263 11958.396484 105.03389 10088.816406 135.044098 6191.925781 136.073059 11005.395508 137.05954 6704.195801 138.062775 7393.26123 140.05777 6993.096191 140.068085 127254.960938 145.256592 4239.365723 156.078003 16360.634766 158.057541 5972.120605 167.086609 5250.108398 180.084152 13185.262695 181.071579 6181.530273 181.085983 5571.733398 195.075851 6793.105469 196.082199 14424.817383 197.089523 334788.375 197.104019 5445.932129 200.067932 220507.859375 208.07901 11646.34082 208.132156 6292.83252 209.134995 4687.77832 211.075195 17535.509766 222.148605 6270.710449 232.660156 4442.916016 239.125519 6725.599121 246.073303 2157997.0 246.125259 12715.989258 285.130219 21612.027344 299.143982 28855.570312 304.091827 26737.167969 328.203918 9466.632812 345.053955 23530.632812 345.07135 13620.5625 345.14151 3204107.75 345.211792 15138.422852 345.228546 23365.208984 345.277161 5929.739746 END IONS BEGIN IONS TITLE=CCMSLIB00016350019 PEPMASS=345.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H22N2O5/c1-10(2)14(16(22)23)18-13(19)9-17-12(15(20)21)8-11-6-4-3-5-7-11/h3-7,10,12,14,17H,8-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t12?,14-/m0/s1 INCHIAUX=HGZZXUHMVKWXNP-PYMCNQPYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350019 SCANS=6992 61.517502 7319.343262 86.283813 11564.287109 92.553726 17508.339844 98.021591 32216.402344 123.565727 6703.24707 136.072952 21299.539062 140.068085 270345.875 142.063049 7116.244141 143.046463 11535.576172 156.078293 52919.320312 181.072433 7715.527832 195.074631 12921.807617 196.08139 23390.287109 197.089615 819572.5 200.068115 534480.5 200.087463 16954.386719 204.235077 7177.466309 228.061356 8291.485352 245.090332 10484.671875 246.004761 14410.845703 246.02063 29549.054688 246.032394 19509.646484 246.073425 4996202.5 246.125107 28970.529297 299.137512 36753.304688 327.131805 9079.385742 345.029022 14394.950195 345.054138 44879.574219 345.071655 28795.904297 345.141693 6146449.0 345.211426 40697.546875 345.228302 43630.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016350020 PEPMASS=304.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H17N3O4/c19-14(20)12(6-10-4-2-1-3-5-10)18-13(15(21)22)7-11-8-16-9-17-11/h1-5,8-9,12-13,18H,6-7H2,(H,16,17)(H,19,20)(H,21,22) INCHIAUX=YCLJZFJYRUTGSL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350020 SCANS=6993 53.532612 64923.746094 53.535061 19253.707031 64.529701 29338.240234 68.050453 31876.339844 76.030647 29319.203125 77.162216 22300.994141 80.330612 22523.949219 82.053352 51380.859375 83.060989 1577224.25 83.065208 26445.878906 92.548698 32827.621094 92.553673 43705.925781 95.060852 3913702.75 103.054848 28350.947266 105.070152 497210.875 109.063751 86559.195312 110.071564 134020.265625 111.055603 439035.96875 112.087051 27388.490234 120.080994 1367670.875 120.088028 16625.351562 120.93647 23196.242188 122.071602 58167.617188 123.05529 41763.984375 123.078934 40011.917969 130.06485 157724.40625 132.08078 1440261.625 132.102112 24741.759766 139.049942 40985.332031 141.066299 45942.769531 147.087952 24015.96875 155.069092 57556.003906 156.076736 150495.5 161.156677 26206.609375 170.096405 59399.507812 176.070648 227431.984375 185.106506 112507.53125 197.107025 187177.40625 209.019165 36908.117188 212.117905 609397.8125 214.066895 40866.585938 214.091003 167308.265625 214.133667 25878474.0 214.166687 135555.6875 214.176544 182296.078125 258.123474 9466883.0 260.138641 85221.164062 304.128754 11100097.0 304.199829 73395.226562 306.80896 25917.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016350021 PEPMASS=304.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H17N3O4/c19-14(20)12(6-10-4-2-1-3-5-10)18-13(15(21)22)7-11-8-16-9-17-11/h1-5,8-9,12-13,18H,6-7H2,(H,16,17)(H,19,20)(H,21,22) INCHIAUX=YCLJZFJYRUTGSL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350021 SCANS=6994 53.5327 25901.939453 55.56435 14738.978516 57.22015 13922.491211 59.129021 14863.244141 59.486172 17388.216797 64.900497 14552.400391 66.094856 15711.976562 66.60173 12830.557617 68.96312 16737.386719 82.053268 25072.916016 83.060997 975963.875 83.065552 15926.405273 91.055008 18337.324219 92.548813 36900.777344 92.55481 38095.253906 95.060852 2230696.25 95.06604 37188.464844 101.664772 14723.083008 105.070259 314951.09375 106.145813 16489.111328 109.063904 31841.960938 110.071518 97321.09375 110.9617 16715.591797 111.055557 367599.59375 118.228317 15434.066406 120.080948 761142.5 122.071152 58652.46875 123.079163 31118.625 130.065109 90934.273438 132.08078 869297.875 132.088669 11576.297852 139.050674 26911.507812 155.06868 35088.082031 156.076828 83033.15625 167.972504 17057.197266 170.096649 23337.767578 176.069885 137710.96875 183.11528 18078.324219 185.107025 79155.335938 197.106995 91252.828125 212.11821 324018.09375 214.090988 97091.617188 214.133667 14393570.0 214.166306 72709.78125 214.17662 96818.703125 224.118515 19710.361328 249.226318 18105.640625 258.123474 6261049.0 260.138153 42991.96875 271.986115 17130.912109 278.111847 18838.976562 304.128723 5741325.0 304.199768 41742.183594 319.664764 18587.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016350022 PEPMASS=304.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H17N3O4/c19-14(20)12(6-10-4-2-1-3-5-10)18-13(15(21)22)7-11-8-16-9-17-11/h1-5,8-9,12-13,18H,6-7H2,(H,16,17)(H,19,20)(H,21,22) INCHIAUX=YCLJZFJYRUTGSL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350022 SCANS=6995 53.001228 2082.179688 53.351681 1995.418701 53.53265 5986.911621 55.390011 2164.203857 58.582989 2238.887695 64.529869 2890.46875 68.050507 3418.95874 81.045158 3578.463135 82.05352 4382.243164 83.060982 188443.890625 88.279602 2771.723389 92.54911 4428.663574 95.06086 422739.09375 105.070198 53849.96875 109.064072 6625.096191 110.071602 20079.037109 111.055656 58621.578125 119.072723 2414.407227 120.080971 159696.90625 120.087807 2421.220215 122.071426 7519.119629 123.055267 2753.721191 123.079407 5620.972656 128.757187 2584.929932 130.065247 13350.317383 131.049042 2936.80957 132.070755 5649.216309 132.080795 153580.921875 144.080338 3052.687012 154.268417 3226.537598 155.068985 7305.736328 156.076874 10219.533203 159.447235 2802.25 170.096237 2916.797852 176.07019 28854.294922 178.008041 4969.546875 185.106308 12508.717773 195.092896 4975.876465 197.106812 17110.730469 199.989868 5352.366699 212.097839 3247.549561 212.118011 61831.21875 214.090759 17992.548828 214.099594 15048.097656 214.133682 2678093.75 214.167755 13307.99707 214.176117 17413.347656 240.076019 3439.054688 258.067383 6781.660156 258.123474 1152393.25 260.138733 5504.224121 286.125 4608.266113 299.336182 3157.708496 304.055267 8872.010742 304.128754 1043362.0 304.199707 8690.304688 304.263977 6591.443848 304.296814 5505.892578 305.867157 2851.276123 END IONS BEGIN IONS TITLE=CCMSLIB00016350023 PEPMASS=326.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H17N3O4/c19-14(20)12(6-10-4-2-1-3-5-10)18-13(15(21)22)7-11-8-16-9-17-11/h1-5,8-9,12-13,18H,6-7H2,(H,16,17)(H,19,20)(H,21,22) INCHIAUX=YCLJZFJYRUTGSL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350023 SCANS=6996 51.190609 9223.652344 55.489029 9059.373047 78.623627 10776.446289 78.860558 10389.261719 81.526314 23310.138672 86.015533 15647.532227 90.977142 18522.15625 92.551086 54749.816406 116.824318 11898.806641 117.04229 41516.027344 132.053345 145226.03125 133.037216 700773.875 134.068665 40561.683594 135.576767 12744.308594 142.062836 26832.435547 156.078995 25626.585938 161.03215 50579.683594 162.039993 80165.40625 163.047623 115491.757812 174.088745 28984.978516 176.044281 11475.079102 177.051071 133708.015625 178.058578 1939710.125 182.057144 60954.21875 188.068146 224496.65625 190.059418 14022.461914 200.068558 35560.636719 217.635727 14035.566406 221.988693 21126.455078 235.058029 12050.106445 236.115601 1227313.375 244.058258 116567.828125 264.110352 305228.0625 280.105438 1045811.875 282.120819 17208.201172 326.030487 92910.359375 326.046448 71186.617188 326.110748 12005850.0 326.174927 60302.929688 326.191071 90352.257812 326.213959 28590.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016350024 PEPMASS=266.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)N[C@H]1CCSC1=O INCHI=InChI=1S/C13H15NO3S/c15-12(16)11(8-9-4-2-1-3-5-9)14-10-6-7-18-13(10)17/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11?/m0/s1 INCHIAUX=JOONJBVKKUHYBD-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350024 SCANS=6997 51.024021 49152.429688 51.342659 55023.246094 52.188301 42526.167969 54.416309 49590.171875 55.01889 276096.59375 55.58551 44299.109375 56.04784 36290.253906 56.050331 1058086.125 59.52158 136772.421875 61.011971 55227.234375 72.08139 106944.007812 73.007294 99184.609375 73.011276 1575030.875 77.035782 66814.328125 77.039787 190787.9375 79.054932 120747.5625 88.022057 5670504.0 90.037613 387206.1875 91.022003 71396.015625 91.042847 96264.851562 91.054703 13085091.0 92.058022 9137806.0 92.553543 59636.273438 100.022011 925064.0 101.006157 318735.15625 101.029709 8184163.0 101.553123 52852.621094 102.037643 135116.734375 103.054489 1573292.875 105.070068 543655.1875 106.065483 82563.828125 107.049377 1072797.375 114.037392 165030.171875 114.740967 55242.898438 115.054321 647674.625 116.016411 58527.984375 116.062408 223840.40625 117.024467 138598.34375 118.032494 369397.375 118.065437 233308.171875 118.086441 261618.796875 119.073067 6564915.0 119.086517 89765.789062 119.090523 86178.210938 120.080887 13685610.0 121.065582 87996.953125 121.084282 6731911.5 127.086662 134992.421875 128.090027 99048.328125 129.069931 876293.375 129.078827 88591.609375 129.10228 389224.96875 130.032471 79878.6875 130.065002 1501281.875 130.074448 56403.714844 130.10553 158529.75 131.049072 3416056.5 131.074432 78718.523438 131.085327 255853.609375 132.07074 98472.476562 132.080719 1807681.25 134.018265 68195.429688 141.069626 4070314.75 141.081085 121048.257812 142.054169 54671.375 142.077469 769307.9375 143.072479 173072.578125 143.085709 177900.140625 145.064178 63941.820312 145.088379 109444.945312 146.027176 84429.382812 146.086639 52519.652344 146.096176 2644098.75 147.025604 430522.75 149.041824 7664442.5 149.059097 944175.9375 152.920624 61118.132812 157.0961 74000.59375 158.096222 4646006.0 166.08609 2442990.25 166.100342 99595.078125 168.080399 76357.914062 173.333313 78619.0 175.025848 269950.0625 175.032913 215642.734375 175.057404 37839752.0 175.088745 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)N[C@H]1CCSC1=O INCHI=InChI=1S/C13H15NO3S/c15-12(16)11(8-9-4-2-1-3-5-9)14-10-6-7-18-13(10)17/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11?/m0/s1 INCHIAUX=JOONJBVKKUHYBD-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350025 SCANS=6998 51.975651 90373.148438 55.018742 169629.6875 55.413361 113511.164062 56.050381 508319.75 63.05928 86773.679688 68.128616 94461.5625 73.011307 904431.75 88.022072 3033629.5 90.037643 224469.015625 91.054733 1544268.125 92.058167 150200.265625 92.550148 412056.34375 100.021797 460436.5625 101.005547 173097.046875 101.029716 4622827.0 103.054367 854875.25 105.070236 361640.84375 107.049553 626657.625 115.054588 232677.875 118.03244 198239.328125 119.064484 169396.21875 119.073067 3212608.75 120.080887 3972002.0 121.084343 242191.1875 126.179062 89384.0 129.06987 447842.8125 130.065033 734261.0 131.049316 1679237.125 132.080978 938324.25 141.069809 1962201.875 142.077667 412915.6875 146.096237 1420354.125 147.02623 322025.34375 147.957916 117820.898438 149.041931 3963069.0 149.059219 546438.625 157.728363 108272.523438 158.096191 2329504.25 166.086227 1267299.0 168.123703 116187.382812 175.057449 20262430.0 176.34462 127397.960938 186.091156 196559.984375 192.047897 520638.875 192.055161 434393.78125 192.083939 67494424.0 192.113266 252470.953125 192.120224 438725.09375 202.067963 255330.15625 204.101532 2116417.75 220.034592 464978.28125 220.078827 71023192.0 231.189316 111250.398438 238.089279 35476484.0 259.571289 108033.15625 266.053406 185321.53125 266.084198 11405258.0 266.157959 244633.390625 269.29184 114128.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016350026 PEPMASS=288.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)N[C@H]1CCSC1=O INCHI=InChI=1S/C13H15NO3S/c15-12(16)11(8-9-4-2-1-3-5-9)14-10-6-7-18-13(10)17/h1-5,10-11,14H,6-8H2,(H,15,16)/t10-,11?/m0/s1 INCHIAUX=JOONJBVKKUHYBD-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350026 SCANS=6999 62.888088 6863.945801 72.015038 12639.556641 74.750999 6627.102539 91.054688 37837.699219 92.552193 30190.451172 95.060768 16711.625 123.055031 7864.501465 123.079193 7971.438477 123.858353 7465.531738 132.080719 18732.449219 134.096252 21415.904297 135.076126 6513.678223 137.997726 15423.936523 139.005844 18463.818359 140.014084 150811.15625 141.969528 6648.950195 143.046371 10862.758789 150.091171 8568.819336 162.091141 75487.976562 170.091812 12864.181641 180.083786 27009.816406 193.090363 7372.834473 208.078873 19786.564453 226.084045 23640.017578 228.112686 74750.960938 237.701096 6569.894531 242.128464 138829.890625 244.144501 27718.144531 247.103668 7727.386719 260.071167 100096.65625 270.055328 11900.158203 287.999268 46823.199219 288.066101 6863919.5 288.134125 178936.859375 288.251556 8891.570312 309.109558 7215.566895 END IONS BEGIN IONS TITLE=CCMSLIB00016350027 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-3-10(2)13(15(19)20)16-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,16H,3,9H2,1-2H3,(H,17,18)(H,19,20)/t10-,12?,13-/m0/s1 INCHIAUX=OXRFRKCQMWABPI-VLIRHVTKSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350027 SCANS=7000 50.254822 2296.130371 51.912781 1888.262695 58.53627 5310.28125 69.070633 19592.576172 70.06562 7106.36084 84.081253 2823.140625 85.089073 9234.00293 86.096977 71602.570312 91.054733 17882.5 92.550636 9362.621094 99.713417 2442.112549 103.054604 16697.714844 105.033539 8853.420898 105.070282 16378.694336 106.037018 10585.725586 107.049454 11010.583008 117.069733 7139.071289 119.073158 17707.439453 120.08091 276156.65625 120.087952 3333.338135 121.065086 3544.843262 122.027229 3044.787842 123.063316 2600.242432 131.049133 43365.890625 132.080887 19003.451172 132.102066 4001.89502 141.314316 2920.529297 146.096313 9206.743164 149.05983 11818.53125 160.112961 4335.372559 166.086136 32150.074219 171.116577 2564.753174 175.095993 2960.428223 176.070419 5270.835938 178.08609 5423.841309 188.143204 951664.625 191.051559 3085.354004 202.104919 2893.518066 206.153748 35066.535156 220.115829 10086.524414 221.101044 16737.195312 221.136047 3279.577148 234.099487 19419.519531 234.148575 2827935.25 234.186508 12643.498047 234.19783 19447.871094 236.107956 5237.70752 258.567261 3230.676758 263.121277 11009.96582 280.153442 524422.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350028 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-3-10(2)13(15(19)20)16-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,16H,3,9H2,1-2H3,(H,17,18)(H,19,20)/t10-,12?,13-/m0/s1 INCHIAUX=OXRFRKCQMWABPI-VLIRHVTKSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350028 SCANS=7001 58.53627 11920.404297 69.070557 43704.496094 69.303963 4006.380859 71.982948 6369.835938 77.039864 4172.646973 77.166527 3677.835449 85.089211 20235.435547 86.015244 14071.59375 86.096977 154994.234375 91.05513 17244.84375 92.55024 5181.244141 101.500923 4260.621094 103.054527 43497.421875 105.070099 41768.859375 107.049377 26476.066406 117.069901 14597.150391 119.073257 56032.433594 120.080902 586638.625 121.065002 14992.692383 131.049149 68952.15625 132.080673 38330.824219 132.101898 9037.259766 134.685516 4595.561523 142.087006 6198.719727 143.085144 5794.809082 146.096283 12596.501953 149.059769 25773.628906 160.075165 6898.287109 166.086258 70013.726562 171.115738 6910.933594 176.106888 13624.076172 178.086426 10473.443359 188.087891 27342.060547 188.108215 12460.733398 188.143188 2032902.25 206.153656 80733.757812 212.036743 7731.303223 222.111832 13789.051758 229.726685 4459.801758 232.113037 24938.273438 234.071915 4805.878418 234.099365 36711.414062 234.14856 6015644.5 234.186539 28529.439453 234.197693 38377.535156 234.212036 15808.959961 244.572327 4434.638672 273.746826 4487.956055 280.07074 6874.612793 280.1539 901056.75 295.668182 5335.099121 END IONS BEGIN IONS TITLE=CCMSLIB00016350029 PEPMASS=302.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-3-10(2)13(15(19)20)16-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,10,12-13,16H,3,9H2,1-2H3,(H,17,18)(H,19,20)/t10-,12?,13-/m0/s1 INCHIAUX=OXRFRKCQMWABPI-VLIRHVTKSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350029 SCANS=7002 53.048962 1862.40686 58.764191 2084.172607 64.534081 1763.214478 69.997437 2003.732788 75.533188 3889.467285 75.864052 2056.950928 78.409943 2221.773682 92.55275 9730.337891 105.033257 2060.25708 105.215858 2532.119873 136.174026 2199.971191 143.045853 2252.26001 154.083725 20407.886719 162.050064 7856.463379 163.053375 6278.187012 165.835953 2351.611084 167.070648 3634.621338 167.085312 103756.539062 188.068237 55052.667969 195.080383 117605.046875 198.090927 3405.988037 212.141388 13850.637695 218.116989 13904.920898 219.068863 2214.921875 220.075027 9543.726562 230.150848 2596.962158 256.130554 111273.695312 256.157928 4846.40625 302.135803 967093.25 302.207062 6971.797363 END IONS BEGIN IONS TITLE=CCMSLIB00016350030 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4/c16-9-5-4-8-12(14(18)19)17-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10,16H2,(H,18,19)(H,20,21) INCHIAUX=VVHXECCMHUYGBZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350030 SCANS=7003 70.065918 33454.628906 72.081543 106437.015625 77.039589 2773.585449 79.054871 3488.951416 84.08139 8557.671875 91.054764 624664.1875 92.549454 6642.925781 92.555443 5470.57373 99.836197 3050.002686 103.054382 15903.696289 105.07019 28507.097656 108.08091 4893.096191 115.054329 23224.035156 116.071114 3276.36792 117.057373 23028.720703 117.070381 7391.649902 118.066727 35325.058594 118.086403 87423.539062 118.094833 3659.895264 119.073349 6651.410645 120.080849 8470.229492 121.064827 36971.355469 129.10231 92482.8125 130.06517 187153.21875 130.086151 61779.527344 131.049774 6340.947754 132.053543 8116.347168 132.060257 11029.699219 132.080795 1984985.5 132.096695 13110.260742 132.10144 12234.625977 135.080185 3443.691162 142.065109 9672.296875 143.072861 10688.387695 143.414627 2537.79126 144.044067 8728.884766 144.080734 101411.273438 146.059967 519559.9375 149.05957 8309.788086 150.091461 11768.861328 156.08049 5103.492188 157.096863 12696.929688 158.059937 4818.149414 158.083557 8522.94043 159.09137 17733.910156 160.075516 30307.71875 164.056442 7424.208008 164.070435 207531.59375 164.084778 3987.564697 170.060089 28856.722656 172.111862 14974.102539 174.127518 47277.933594 175.107559 95189.242188 176.070236 5963.89502 178.086304 19105.003906 188.070465 1451659.125 192.084137 8785.833984 200.070099 9248.913086 201.137436 4576.999023 206.096603 15333.347656 206.112595 3777.720459 208.111694 25318.583984 217.133179 44074.917969 218.095673 117015.75 218.117126 81912.734375 220.079086 45166.695312 220.111481 19355.78125 220.133026 18948.529297 221.08255 3379.646973 222.127579 29799.837891 231.148987 581112.8125 231.168381 9601.763672 232.111359 31269.009766 232.132675 156302.984375 234.090729 3197.263672 234.127151 5458.966797 236.084641 4530.453125 236.106888 70635.15625 245.128601 17778.5625 249.138306 45730.335938 249.159714 7362.974121 259.142975 7651.239258 260.106262 6596.254883 263.138824 5319.072754 276.08551 6830.951172 277.090546 5693.885742 277.154388 823715.1875 277.180511 11581.105469 277.216583 5001.364746 278.115662 326249.5625 278.136261 35298.566406 295.116608 10332.541016 295.141022 344704.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350031 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4/c16-9-5-4-8-12(14(18)19)17-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10,16H2,(H,18,19)(H,20,21) INCHIAUX=VVHXECCMHUYGBZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350031 SCANS=7004 50.6534 2114.757568 52.580341 1926.830566 56.002541 1764.896973 62.94883 1825.665649 72.081322 4761.323242 84.044891 3217.970947 84.073997 3031.473633 84.08136 258986.53125 84.085716 2739.810303 86.097038 5917.035645 89.76667 1948.038818 91.054688 7629.802246 92.552788 3192.380127 101.039047 2415.442871 105.070343 6741.23877 112.112251 9139.484375 113.115662 4789.555176 120.080811 8358.006836 121.064903 4017.198975 128.070847 5026.92627 130.049881 15540.963867 130.06546 4417.038086 130.086227 156259.9375 131.049271 5406.080566 132.080612 14427.458984 135.387375 2137.24292 146.059998 7014.709961 147.112976 3010.182373 166.086136 9828.18457 171.546051 2774.968994 186.091064 24960.310547 186.127853 10445.359375 188.070511 20420.501953 188.143234 25027.958984 204.102402 3152.660889 204.138596 7793.892578 207.120621 6915.635254 208.012604 7834.369629 209.992111 2317.55127 218.116623 4729.040039 223.143845 2937.32251 224.146484 9606.49707 231.148804 59038.101562 232.098053 48291.339844 232.132828 281247.0 249.123444 16152.273438 249.159424 49516.988281 277.1539 26740.568359 278.108704 2698.106934 278.138641 81271.21875 278.193665 9997.689453 295.134003 10328.351562 295.164948 287337.4375 295.215088 34170.046875 314.01651 2291.471924 END IONS BEGIN IONS TITLE=CCMSLIB00016350032 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4/c16-12(14(18)19)8-4-5-9-17-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10,16H2,(H,18,19)(H,20,21) INCHIAUX=YMBJAVGAKPZQQO-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350032 SCANS=7005 70.065918 33454.628906 72.081543 106437.015625 77.039589 2773.585449 79.054871 3488.951416 84.08139 8557.671875 91.054764 624664.1875 92.549454 6642.925781 92.555443 5470.57373 99.836197 3050.002686 103.054382 15903.696289 105.07019 28507.097656 108.08091 4893.096191 115.054329 23224.035156 116.071114 3276.36792 117.057373 23028.720703 117.070381 7391.649902 118.066727 35325.058594 118.086403 87423.539062 118.094833 3659.895264 119.073349 6651.410645 120.080849 8470.229492 121.064827 36971.355469 129.10231 92482.8125 130.06517 187153.21875 130.086151 61779.527344 131.049774 6340.947754 132.053543 8116.347168 132.060257 11029.699219 132.080795 1984985.5 132.096695 13110.260742 132.10144 12234.625977 135.080185 3443.691162 142.065109 9672.296875 143.072861 10688.387695 143.414627 2537.79126 144.044067 8728.884766 144.080734 101411.273438 146.059967 519559.9375 149.05957 8309.788086 150.091461 11768.861328 156.08049 5103.492188 157.096863 12696.929688 158.059937 4818.149414 158.083557 8522.94043 159.09137 17733.910156 160.075516 30307.71875 164.056442 7424.208008 164.070435 207531.59375 164.084778 3987.564697 170.060089 28856.722656 172.111862 14974.102539 174.127518 47277.933594 175.107559 95189.242188 176.070236 5963.89502 178.086304 19105.003906 188.070465 1451659.125 192.084137 8785.833984 200.070099 9248.913086 201.137436 4576.999023 206.096603 15333.347656 206.112595 3777.720459 208.111694 25318.583984 217.133179 44074.917969 218.095673 117015.75 218.117126 81912.734375 220.079086 45166.695312 220.111481 19355.78125 220.133026 18948.529297 221.08255 3379.646973 222.127579 29799.837891 231.148987 581112.8125 231.168381 9601.763672 232.111359 31269.009766 232.132675 156302.984375 234.090729 3197.263672 234.127151 5458.966797 236.084641 4530.453125 236.106888 70635.15625 245.128601 17778.5625 249.138306 45730.335938 249.159714 7362.974121 259.142975 7651.239258 260.106262 6596.254883 263.138824 5319.072754 276.08551 6830.951172 277.090546 5693.885742 277.154388 823715.1875 277.180511 11581.105469 277.216583 5001.364746 278.115662 326249.5625 278.136261 35298.566406 295.116608 10332.541016 295.141022 344704.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350033 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O4/c16-12(14(18)19)8-4-5-9-17-13(15(20)21)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,17H,4-5,8-10,16H2,(H,18,19)(H,20,21) INCHIAUX=YMBJAVGAKPZQQO-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350033 SCANS=7006 50.6534 2114.757568 52.580341 1926.830566 56.002541 1764.896973 62.94883 1825.665649 72.081322 4761.323242 84.044891 3217.970947 84.073997 3031.473633 84.08136 258986.53125 84.085716 2739.810303 86.097038 5917.035645 89.76667 1948.038818 91.054688 7629.802246 92.552788 3192.380127 101.039047 2415.442871 105.070343 6741.23877 112.112251 9139.484375 113.115662 4789.555176 120.080811 8358.006836 121.064903 4017.198975 128.070847 5026.92627 130.049881 15540.963867 130.06546 4417.038086 130.086227 156259.9375 131.049271 5406.080566 132.080612 14427.458984 135.387375 2137.24292 146.059998 7014.709961 147.112976 3010.182373 166.086136 9828.18457 171.546051 2774.968994 186.091064 24960.310547 186.127853 10445.359375 188.070511 20420.501953 188.143234 25027.958984 204.102402 3152.660889 204.138596 7793.892578 207.120621 6915.635254 208.012604 7834.369629 209.992111 2317.55127 218.116623 4729.040039 223.143845 2937.32251 224.146484 9606.49707 231.148804 59038.101562 232.098053 48291.339844 232.132828 281247.0 249.123444 16152.273438 249.159424 49516.988281 277.1539 26740.568359 278.108704 2698.106934 278.138641 81271.21875 278.193665 9997.689453 295.134003 10328.351562 295.164948 287337.4375 295.215088 34170.046875 314.01651 2291.471924 END IONS BEGIN IONS TITLE=CCMSLIB00016350034 PEPMASS=298.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4S/c1-20-8-7-11(13(16)17)15-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1 INCHIAUX=BBHJGLORMSATTA-PXYINDEMSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350034 SCANS=7007 51.04179 228660.1875 52.322029 205993.203125 54.445221 199736.984375 54.841648 227961.5625 56.050411 549399.375 72.031357 247503.703125 73.011398 2401701.25 74.797333 259382.296875 74.911774 214489.296875 74.951073 254967.796875 84.90316 230166.578125 88.01667 514389.0625 88.022087 11467696.0 88.026382 177125.453125 88.039742 403797.4375 90.037987 1281795.375 91.05455 2435849.5 92.550346 926767.75 92.55587 409122.8125 100.021927 1021060.1875 101.029617 3485072.75 102.055229 419991.0 103.054459 2390494.0 105.070129 1879454.375 107.0494 1396253.75 114.037857 299192.1875 114.049232 199985.078125 114.055283 1897699.5 115.054466 563971.0625 116.070648 1085309.75 117.036781 371490.34375 117.069847 687877.75 119.073097 3921127.5 120.080902 12980305.0 121.064873 433771.59375 129.069901 936722.25 130.065063 2065575.125 131.04007 388041.84375 131.049026 4669227.5 131.084991 288883.375 132.08075 3453206.75 135.080505 3598266.0 141.069733 3715658.5 142.077301 769648.4375 143.0858 259551.25 146.026672 248148.234375 146.096024 1713806.75 147.027084 527654.875 148.042526 57504760.0 149.041962 5072521.0 149.059494 1160489.375 150.058121 1020119.1875 151.057419 8666545.0 158.096176 5343166.5 166.086014 5010512.5 167.085449 457082.40625 170.095993 396006.125 175.041626 567892.8125 175.057404 22887242.0 186.090393 277033.75 187.057205 608687.25 192.084 36620772.0 192.10025 1731102.5 202.068619 2995103.25 204.084488 519829.625 204.101608 6831423.5 220.078583 6926318.5 234.094467 7612974.0 235.078781 1209384.5 238.039627 781771.8125 238.089249 90123936.0 238.139725 624695.6875 248.073517 3139591.25 252.104843 108307000.0 252.158859 598258.75 266.083649 1344917.75 280.100403 433382.5625 298.11026 50307996.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350035 PEPMASS=298.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4S/c1-20-8-7-11(13(16)17)15-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1 INCHIAUX=BBHJGLORMSATTA-PXYINDEMSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350035 SCANS=7008 56.05032 33906.046875 59.5215 16640.052734 59.524368 15928.006836 59.715019 11103.301758 63.025539 14572.336914 71.092812 12744.829102 73.011276 166883.578125 77.059464 15169.827148 88.022118 670731.375 88.039871 33142.152344 90.037773 70925.390625 91.054688 221520.625 92.553307 24932.714844 100.021988 33766.023438 101.029694 190319.625 102.038063 16992.476562 102.055023 42338.960938 103.054489 138998.546875 105.07019 137493.921875 107.049423 114008.046875 114.055061 118395.117188 115.054321 35148.820312 116.070648 66295.09375 117.037521 20391.630859 117.069908 36097.765625 119.073212 206957.84375 120.08091 827621.875 120.088142 9682.004883 129.069778 69882.914062 130.064835 111147.0625 131.040115 24181.482422 131.049072 264340.875 132.047943 22427.808594 132.080505 206909.078125 135.080307 168816.015625 141.069733 238363.546875 142.031769 19544.876953 142.077759 39036.917969 143.08493 15723.806641 146.0961 122353.085938 147.02594 36873.351562 148.042557 3509212.5 149.041931 378530.8125 149.05986 69055.976562 150.058487 74653.820312 151.044846 20873.857422 151.057465 500912.90625 151.890594 14024.114258 153.07164 14268.614258 158.096222 345806.0 162.058502 18001.4375 166.086044 304966.09375 175.041321 23062.380859 175.057449 1309565.75 175.073074 38453.691406 186.090195 21081.238281 187.057281 28460.830078 192.08403 2194485.5 192.100647 109213.226562 202.068451 192545.78125 204.084198 43873.070312 204.101791 350532.3125 220.07901 428135.03125 221.083008 19364.988281 234.07135 24668.996094 234.094604 490592.40625 235.078445 100668.71875 238.089325 5350239.0 248.073868 229245.359375 252.104935 6668211.0 252.158737 42071.816406 266.084076 72636.25 268.442383 16520.931641 270.131683 34635.875 280.100861 33455.648438 298.110413 3100538.75 298.137177 77876.390625 298.351898 15842.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016350036 PEPMASS=320.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4S/c1-20-8-7-11(13(16)17)15-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12,15H,7-9H2,1H3,(H,16,17)(H,18,19)/t11-,12?/m0/s1 INCHIAUX=BBHJGLORMSATTA-PXYINDEMSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350036 SCANS=7009 50.6936 2098.096436 75.997131 2047.437622 80.022346 4998.96875 85.093513 3287.927246 91.054688 33650.359375 92.554237 4873.758301 95.077873 4839.407715 105.03376 28613.832031 105.070053 2955.962402 113.124237 2643.852783 116.572777 2624.471191 118.068527 17539.34375 120.080452 3698.990967 121.065102 4125.345215 124.087181 2304.816406 145.236984 2281.006104 170.024246 6908.034668 172.039825 57062.753906 180.084198 16615.226562 181.08757 4559.199707 208.079163 17399.861328 208.133072 4697.883789 209.081528 4612.168945 211.074905 51650.601562 214.133255 3938.314209 222.094467 4607.359863 222.148758 18055.068359 226.084076 10633.492188 229.085861 7486.914062 243.15271 2714.668457 260.071167 25843.541016 260.129608 4913.842773 272.138794 3539.25415 273.143066 2946.718018 274.144043 10634.594727 274.25354 3492.174072 276.090149 2394.772217 276.175201 8344.592773 279.060822 5174.389648 285.075897 8825.634766 288.065918 15154.415039 320.013885 10633.585938 320.032227 6345.808594 320.092163 1541746.375 320.152679 18983.814453 320.168396 9020.729492 320.257965 4474.742676 320.293671 9494.193359 END IONS BEGIN IONS TITLE=CCMSLIB00016350037 PEPMASS=281.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-8-4-7-11(13(17)18)16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=CYBHXUIJYDJBFF-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350037 SCANS=7010 50.54092 2548.276367 54.519569 2543.250488 57.844139 2539.833252 58.775791 10229.555664 58.778488 3102.466797 59.464981 2572.998779 60.04517 10146.52832 60.503922 2611.203857 70.029541 3236.306396 70.065773 24901.011719 70.276993 2775.959473 77.03936 4905.099609 84.34877 2746.873291 87.055893 76187.640625 88.039742 5880.278809 91.055267 11060.666992 92.552361 13926.975586 103.054123 29935.900391 105.07019 5839.93457 107.049652 13466.891602 116.070908 59608.660156 119.073174 54683.21875 120.080963 213716.359375 120.087761 3205.196289 121.065239 3352.017334 129.070114 5331.816406 130.044571 9891.208008 130.06514 1346659.25 130.08493 9885.371094 131.049103 42238.203125 132.080795 182781.78125 133.060822 11592.526367 133.785568 3132.954102 142.379501 3343.084961 144.080917 54376.960938 146.096329 41308.304688 148.075516 48789.808594 149.059769 19959.9375 158.059814 20652.216797 166.086105 17784.414062 172.063629 2178.641113 172.075546 87152.179688 174.091232 82845.125 176.038361 15904.257812 176.07048 2153193.0 176.101868 13974.981445 189.102051 69505.390625 189.118637 1984.09314 189.146378 4259.270996 190.087021 21976.689453 191.117691 35702.351562 192.101837 26096.992188 194.080887 11665.798828 200.070984 16431.576172 201.054077 9240.953125 207.112625 6819.045898 217.098557 19032.585938 217.133041 59738.0625 218.081039 1115353.625 218.116913 80723.164062 222.075836 685207.6875 235.044571 8941.78418 235.058228 29263.214844 235.067963 18652.341797 235.107483 3804527.5 235.146652 37564.367188 235.154327 20328.724609 235.212891 4382.87207 236.091843 64448.144531 263.140381 20044.759766 264.086609 37780.324219 264.12088 29145.228516 281.113007 610009.3125 281.147675 33980.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016350038 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-8-4-7-11(13(17)18)16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=CYBHXUIJYDJBFF-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350038 SCANS=7011 59.83815 1945.402832 62.629551 2432.112061 70.065857 315442.5625 70.06897 5390.38623 70.246368 2303.070068 88.076958 2328.885498 92.549828 3484.102051 92.554909 2606.831055 103.054871 5811.32666 105.069908 2502.388184 106.72757 2296.801025 107.049782 6240.404785 116.070793 928624.0 116.0877 5352.89502 119.073349 4280.978027 120.080803 51081.542969 122.9468 2400.799072 131.0495 15624.789062 144.081131 5127.611328 149.059631 3290.03418 165.214935 2798.278076 166.08606 43669.835938 168.977859 2694.494141 169.097992 2760.412598 169.34816 2379.365479 172.111847 46685.652344 178.008865 6882.00293 179.574707 2324.050049 189.147446 13291.788086 190.122665 20485.121094 190.136978 3707.973145 193.974091 3306.807373 200.107086 7622.061523 211.984604 19004.8125 217.133316 624075.6875 218.073944 8136.718262 218.11731 979088.1875 229.994797 13844.083984 234.999329 3131.643311 235.151871 37891.550781 236.03299 3017.01709 239.979904 3989.675049 261.735657 2596.617676 263.097687 3388.075439 263.138672 202330.609375 264.12262 359489.03125 281.149231 403118.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016350039 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-8-4-7-11(13(17)18)16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=CYBHXUIJYDJBFF-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350039 SCANS=7012 61.49662 2105.244141 70.065857 106755.054688 70.069351 3016.947998 81.543083 1849.537842 89.514793 2163.881104 90.900146 2103.074707 91.054977 2256.017334 92.551407 3857.972412 100.35746 2385.592285 103.038017 2103.347168 103.054466 5065.126953 107.049118 7129.902344 116.070793 193328.1875 116.077858 3120.969971 116.082848 3466.909912 119.072937 5452.798828 120.081047 15915.107422 131.049332 18618.037109 139.874832 2799.145996 149.059372 5385.678711 166.085724 11508.110352 172.111786 36468.578125 174.126907 3149.748047 190.122467 24684.845703 191.111969 2284.022217 200.106613 3956.146729 217.133316 454259.0625 218.060989 3058.696777 218.073441 5761.601074 218.11731 1058323.375 218.150711 5616.783203 218.161316 7922.749512 235.150131 6282.868652 263.138672 163493.125 264.122681 460224.5 264.809601 2484.957031 275.5466 2941.512695 281.123138 20609.744141 281.149384 263188.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016350040 PEPMASS=303.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-8-4-7-11(13(17)18)16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=CYBHXUIJYDJBFF-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350040 SCANS=7013 56.563259 1862.532959 57.758709 1938.353638 63.50668 1975.09082 65.938583 1728.879639 71.191116 1967.126099 71.27047 1728.265625 73.479141 1925.095825 91.215813 1911.877808 92.552307 3711.203613 127.635834 2488.948486 136.036484 3637.3125 137.068481 41695.914062 138.052368 82175.570312 155.079086 19237.503906 188.068161 36300.539062 194.021851 2950.201904 214.119949 4398.617188 230.105545 2497.892578 240.099564 7453.171387 257.126129 5223.327637 262.083862 4573.609863 285.120453 295518.8125 286.104431 47486.539062 303.131042 235452.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350041 PEPMASS=281.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-11(13(17)18)7-4-8-16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=NYPWQJJXVMRTCY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350041 SCANS=7014 50.54092 2548.276367 54.519569 2543.250488 57.844139 2539.833252 58.775791 10229.555664 58.778488 3102.466797 59.464981 2572.998779 60.04517 10146.52832 60.503922 2611.203857 70.029541 3236.306396 70.065773 24901.011719 70.276993 2775.959473 77.03936 4905.099609 84.34877 2746.873291 87.055893 76187.640625 88.039742 5880.278809 91.055267 11060.666992 92.552361 13926.975586 103.054123 29935.900391 105.07019 5839.93457 107.049652 13466.891602 116.070908 59608.660156 119.073174 54683.21875 120.080963 213716.359375 120.087761 3205.196289 121.065239 3352.017334 129.070114 5331.816406 130.044571 9891.208008 130.06514 1346659.25 130.08493 9885.371094 131.049103 42238.203125 132.080795 182781.78125 133.060822 11592.526367 133.785568 3132.954102 142.379501 3343.084961 144.080917 54376.960938 146.096329 41308.304688 148.075516 48789.808594 149.059769 19959.9375 158.059814 20652.216797 166.086105 17784.414062 172.063629 2178.641113 172.075546 87152.179688 174.091232 82845.125 176.038361 15904.257812 176.07048 2153193.0 176.101868 13974.981445 189.102051 69505.390625 189.118637 1984.09314 189.146378 4259.270996 190.087021 21976.689453 191.117691 35702.351562 192.101837 26096.992188 194.080887 11665.798828 200.070984 16431.576172 201.054077 9240.953125 207.112625 6819.045898 217.098557 19032.585938 217.133041 59738.0625 218.081039 1115353.625 218.116913 80723.164062 222.075836 685207.6875 235.044571 8941.78418 235.058228 29263.214844 235.067963 18652.341797 235.107483 3804527.5 235.146652 37564.367188 235.154327 20328.724609 235.212891 4382.87207 236.091843 64448.144531 263.140381 20044.759766 264.086609 37780.324219 264.12088 29145.228516 281.113007 610009.3125 281.147675 33980.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016350042 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-11(13(17)18)7-4-8-16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=NYPWQJJXVMRTCY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350042 SCANS=7015 59.83815 1945.402832 62.629551 2432.112061 70.065857 315442.5625 70.06897 5390.38623 70.246368 2303.070068 88.076958 2328.885498 92.549828 3484.102051 92.554909 2606.831055 103.054871 5811.32666 105.069908 2502.388184 106.72757 2296.801025 107.049782 6240.404785 116.070793 928624.0 116.0877 5352.89502 119.073349 4280.978027 120.080803 51081.542969 122.9468 2400.799072 131.0495 15624.789062 144.081131 5127.611328 149.059631 3290.03418 165.214935 2798.278076 166.08606 43669.835938 168.977859 2694.494141 169.097992 2760.412598 169.34816 2379.365479 172.111847 46685.652344 178.008865 6882.00293 179.574707 2324.050049 189.147446 13291.788086 190.122665 20485.121094 190.136978 3707.973145 193.974091 3306.807373 200.107086 7622.061523 211.984604 19004.8125 217.133316 624075.6875 218.073944 8136.718262 218.11731 979088.1875 229.994797 13844.083984 234.999329 3131.643311 235.151871 37891.550781 236.03299 3017.01709 239.979904 3989.675049 261.735657 2596.617676 263.097687 3388.075439 263.138672 202330.609375 264.12262 359489.03125 281.149231 403118.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016350043 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-11(13(17)18)7-4-8-16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=NYPWQJJXVMRTCY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350043 SCANS=7016 61.49662 2105.244141 70.065857 106755.054688 70.069351 3016.947998 81.543083 1849.537842 89.514793 2163.881104 90.900146 2103.074707 91.054977 2256.017334 92.551407 3857.972412 100.35746 2385.592285 103.038017 2103.347168 103.054466 5065.126953 107.049118 7129.902344 116.070793 193328.1875 116.077858 3120.969971 116.082848 3466.909912 119.072937 5452.798828 120.081047 15915.107422 131.049332 18618.037109 139.874832 2799.145996 149.059372 5385.678711 166.085724 11508.110352 172.111786 36468.578125 174.126907 3149.748047 190.122467 24684.845703 191.111969 2284.022217 200.106613 3956.146729 217.133316 454259.0625 218.060989 3058.696777 218.073441 5761.601074 218.11731 1058323.375 218.150711 5616.783203 218.161316 7922.749512 235.150131 6282.868652 263.138672 163493.125 264.122681 460224.5 264.809601 2484.957031 275.5466 2941.512695 281.123138 20609.744141 281.149384 263188.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016350044 PEPMASS=303.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O4/c15-11(13(17)18)7-4-8-16-12(14(19)20)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9,15H2,(H,17,18)(H,19,20) INCHIAUX=NYPWQJJXVMRTCY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350044 SCANS=7017 56.563259 1862.532959 57.758709 1938.353638 63.50668 1975.09082 65.938583 1728.879639 71.191116 1967.126099 71.27047 1728.265625 73.479141 1925.095825 91.215813 1911.877808 92.552307 3711.203613 127.635834 2488.948486 136.036484 3637.3125 137.068481 41695.914062 138.052368 82175.570312 155.079086 19237.503906 188.068161 36300.539062 194.021851 2950.201904 214.119949 4398.617188 230.105545 2497.892578 240.099564 7453.171387 257.126129 5223.327637 262.083862 4573.609863 285.120453 295518.8125 286.104431 47486.539062 303.131042 235452.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H19NO4/c20-17(21)15(11-13-7-3-1-4-8-13)19-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16,19H,11-12H2,(H,20,21)(H,22,23) INCHIAUX=SBQVGDNJMMPMHH-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350045 SCANS=7018 51.536739 18703.871094 52.033932 17680.958984 59.230381 16997.486328 67.032066 48560.199219 75.642151 19932.691406 77.039459 21168.894531 78.668556 20591.519531 83.656731 22701.664062 91.054672 288650.3125 92.058296 56735.617188 92.553459 37241.171875 103.054573 479315.03125 105.070168 86269.195312 106.065468 209521.296875 107.049477 267564.21875 118.064934 24602.232422 119.064453 35271.960938 119.073143 975160.4375 120.08094 3353247.75 121.064919 168269.625 130.065109 3527276.0 131.039215 37794.121094 131.049194 845873.0 131.072922 806909.375 131.162384 25156.333984 132.08075 104193.742188 144.081146 113466.859375 149.059845 215278.953125 160.11116 24329.277344 161.115723 31756.513672 166.08609 191883.46875 176.070267 224944.453125 178.08699 42428.257812 193.101303 42526.042969 203.085526 29290.3125 205.100922 675831.75 206.116348 49148.761719 207.120773 112879.84375 212.118073 71545.148438 214.133957 60000.4375 217.722229 24455.964844 220.112137 212866.03125 222.082672 49902.824219 222.127502 7421779.5 233.094437 22866.630859 240.137314 270606.96875 250.122269 37408.476562 253.654419 26732.482422 266.110138 30448.728516 268.055939 52519.875 268.07309 164614.296875 268.085114 132120.921875 268.132843 23399208.0 268.180878 127847.445312 268.192413 178053.515625 268.209686 49079.597656 268.226562 35578.703125 284.12085 49239.65625 286.135223 55834.492188 314.138062 3822167.75 314.196075 77816.0 332.375458 26490.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016350046 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H19NO4/c20-17(21)15(11-13-7-3-1-4-8-13)19-16(18(22)23)12-14-9-5-2-6-10-14/h1-10,15-16,19H,11-12H2,(H,20,21)(H,22,23) INCHIAUX=SBQVGDNJMMPMHH-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350046 SCANS=7019 51.91349 5727.016602 54.63879 7242.297852 60.042839 7035.497559 60.045219 46793.394531 65.039459 26030.558594 77.035522 7433.481445 85.538223 6025.54541 86.02449 11721.700195 87.055939 17423.830078 88.039818 32211.541016 91.042976 46742.851562 91.054771 6786543.0 92.058037 350835.5 92.549606 24154.585938 100.03965 30901.308594 105.034416 11763.632812 106.065643 27070.560547 115.054428 67626.390625 116.034363 25711.154297 116.05027 10759.734375 118.050552 9983.448242 118.06543 11639.02832 119.904114 6613.758789 121.06498 10516.331055 128.034271 110092.117188 130.065277 30392.4375 131.048889 14849.010742 132.080322 11092.389648 133.061295 12961.575195 134.04451 58424.304688 141.069748 10359.855469 145.06105 10740.546875 146.033661 11746.337891 146.044708 186617.796875 148.043259 9262.132812 148.075165 8733.071289 149.026337 9030.720703 149.059799 31059.441406 153.069641 17762.488281 158.060059 60764.957031 160.041733 7741.42041 160.075775 9023.708984 162.055145 46780.828125 164.070221 64120.355469 165.069199 43658.675781 166.077667 138620.328125 167.080933 14127.270508 176.070587 125105.164062 177.101257 29972.201172 178.0858 119902.085938 178.105072 43073.222656 179.085312 48019.132812 181.067276 16191.327148 181.100967 2725683.75 181.114304 49022.179688 181.13356 22391.070312 182.089142 13946.069336 182.104462 224556.484375 191.085358 289476.25 193.08461 13997.756836 193.101181 222606.375 197.09166 23202.484375 204.065155 183915.421875 204.084106 10579.166016 205.068527 21223.607422 207.119614 8192.913086 209.095474 12047.977539 221.092102 18349.052734 222.075806 640625.9375 222.094986 29906.095703 229.829163 7649.320801 237.08963 23145.681641 250.087357 11673.12207 252.103043 10130.46582 254.117264 124981.703125 255.09465 14199.597656 255.120529 305055.59375 268.129974 75924.710938 268.15506 14900.546875 269.136108 48393.816406 314.135712 2028259.875 314.212067 21807.53125 314.234711 10751.198242 END IONS BEGIN IONS TITLE=CCMSLIB00016350047 PEPMASS=264.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO4/c16-13(17)11-7-4-8-15(11)12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)(H,18,19) INCHIAUX=FGQZTRJYEVBMPV-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350047 SCANS=7020 50.180939 1535.537964 51.62064 1595.550781 59.060051 1585.730103 70.066017 3437.966309 75.76461 1621.939575 76.972397 1792.456177 78.699158 1527.317383 83.628967 1828.760742 92.550179 2370.056641 96.409561 1865.694336 107.049583 2757.072998 116.070007 2316.166748 120.080566 2025.549561 131.048981 6070.806152 140.317383 2009.83606 165.055084 2921.607666 172.111816 15648.176758 175.123215 4823.301758 190.122528 7472.243652 218.117325 385592.6875 218.189102 3682.099609 247.18219 2411.36084 253.09552 2166.455811 264.093903 3668.141113 264.122589 100633.453125 264.152069 2658.907471 264.201447 8457.039062 264.232452 6697.868652 END IONS BEGIN IONS TITLE=CCMSLIB00016350048 PEPMASS=264.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO4/c16-13(17)11-7-4-8-15(11)12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)(H,18,19) INCHIAUX=FGQZTRJYEVBMPV-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350048 SCANS=7021 57.92588 1512.16687 58.569889 1785.351685 61.490108 1869.468018 70.065773 4931.986816 70.756653 1930.445557 72.081734 2270.785156 92.549652 5032.417969 92.555054 3579.442139 103.054611 3142.377686 107.0495 2695.231201 112.112549 2471.128906 121.064957 2991.458984 131.049255 7596.904297 172.112076 13184.303711 175.122894 2695.195557 177.222656 1910.794556 190.122314 7234.758301 198.675125 2051.467041 218.117432 328853.03125 264.122803 101956.992188 264.152008 2179.748779 264.194092 12331.332031 264.229675 9998.451172 275.607452 2210.35498 END IONS BEGIN IONS TITLE=CCMSLIB00016350049 PEPMASS=281.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Phenylpyruvate (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO4/c16-13(17)11-7-4-8-15(11)12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)(H,18,19) INCHIAUX=FGQZTRJYEVBMPV-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350049 SCANS=7022 50.54092 2548.276367 54.519569 2543.250488 57.844139 2539.833252 58.775791 10229.555664 58.778488 3102.466797 59.464981 2572.998779 60.04517 10146.52832 60.503922 2611.203857 70.029541 3236.306396 70.065773 24901.011719 70.276993 2775.959473 77.03936 4905.099609 84.34877 2746.873291 87.055893 76187.640625 88.039742 5880.278809 91.055267 11060.666992 92.552361 13926.975586 103.054123 29935.900391 105.07019 5839.93457 107.049652 13466.891602 116.070908 59608.660156 119.073174 54683.21875 120.080963 213716.359375 120.087761 3205.196289 121.065239 3352.017334 129.070114 5331.816406 130.044571 9891.208008 130.06514 1346659.25 130.08493 9885.371094 131.049103 42238.203125 132.080795 182781.78125 133.060822 11592.526367 133.785568 3132.954102 142.379501 3343.084961 144.080917 54376.960938 146.096329 41308.304688 148.075516 48789.808594 149.059769 19959.9375 158.059814 20652.216797 166.086105 17784.414062 172.063629 2178.641113 172.075546 87152.179688 174.091232 82845.125 176.038361 15904.257812 176.07048 2153193.0 176.101868 13974.981445 189.102051 69505.390625 189.118637 1984.09314 189.146378 4259.270996 190.087021 21976.689453 191.117691 35702.351562 192.101837 26096.992188 194.080887 11665.798828 200.070984 16431.576172 201.054077 9240.953125 207.112625 6819.045898 217.098557 19032.585938 217.133041 59738.0625 218.081039 1115353.625 218.116913 80723.164062 222.075836 685207.6875 235.044571 8941.78418 235.058228 29263.214844 235.067963 18652.341797 235.107483 3804527.5 235.146652 37564.367188 235.154327 20328.724609 235.212891 4382.87207 236.091843 64448.144531 263.140381 20044.759766 264.086609 37780.324219 264.12088 29145.228516 281.113007 610009.3125 281.147675 33980.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016350050 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Phenylpyruvate (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO4/c16-13(17)11-7-4-8-15(11)12(14(18)19)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,16,17)(H,18,19) INCHIAUX=FGQZTRJYEVBMPV-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350050 SCANS=7023 61.49662 2105.244141 70.065857 106755.054688 70.069351 3016.947998 81.543083 1849.537842 89.514793 2163.881104 90.900146 2103.074707 91.054977 2256.017334 92.551407 3857.972412 100.35746 2385.592285 103.038017 2103.347168 103.054466 5065.126953 107.049118 7129.902344 116.070793 193328.1875 116.077858 3120.969971 116.082848 3466.909912 119.072937 5452.798828 120.081047 15915.107422 131.049332 18618.037109 139.874832 2799.145996 149.059372 5385.678711 166.085724 11508.110352 172.111786 36468.578125 174.126907 3149.748047 190.122467 24684.845703 191.111969 2284.022217 200.106613 3956.146729 217.133316 454259.0625 218.060989 3058.696777 218.073441 5761.601074 218.11731 1058323.375 218.150711 5616.783203 218.161316 7922.749512 235.150131 6282.868652 263.138672 163493.125 264.122681 460224.5 264.809601 2484.957031 275.5466 2941.512695 281.123138 20609.744141 281.149384 263188.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016350051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-7-10(12(17)18)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2,(H,15,16)(H,17,18) INCHIAUX=FGTRAGSWUQJRMG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350051 SCANS=7024 51.74152 1695.427124 60.04525 15569.208008 71.96698 2014.676514 79.846977 2333.988525 85.138939 1812.778809 86.834808 2293.624756 88.039833 80063.210938 91.054558 12435.918945 92.548859 4906.499512 92.554764 5279.362305 103.05452 16186.407227 105.070137 23435.117188 106.050163 5522.135254 107.049599 9053.90918 117.069458 11134.172852 119.073318 29217.007812 120.081146 16487.558594 121.064903 6495.925781 130.065201 2605.106689 131.04921 34525.664062 132.080963 4625.370605 133.031509 2501.030518 133.065277 2634.797607 134.09639 38364.277344 138.272964 2316.365967 144.080719 216353.171875 145.064758 4764.528809 146.09642 8516.045898 149.05957 8922.225586 162.091187 258870.6875 178.085678 6639.246582 180.101593 15307.148438 190.086334 28177.677734 192.101151 6112.595703 197.061111 2394.356201 208.055069 9295.71582 208.096588 1376866.25 208.13678 9697.411133 208.178513 1977.868286 208.207458 2858.49292 236.090469 18353.806641 253.362976 2450.731445 254.101639 241787.140625 254.128525 4010.493896 254.188507 25561.851562 254.208115 3277.042236 254.2836 8621.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016350052 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-7-10(12(17)18)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9-10,13-14H,6-7H2,(H,15,16)(H,17,18) INCHIAUX=FGTRAGSWUQJRMG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350052 SCANS=7025 50.072552 1471.282104 56.215729 1638.004395 57.582249 1616.419678 64.794907 1536.374878 71.746941 1931.311157 78.626106 2244.828125 92.552917 7839.019531 95.060463 2375.975586 104.053169 5444.251953 105.069588 2339.190186 107.757202 2089.229736 128.031693 4713.913086 133.031601 7855.342285 150.057922 4929.676758 160.624817 2020.459229 214.083466 2569.858154 214.132507 2038.609131 230.07811 8010.099609 246.073883 5768.10791 276.052216 3308.81543 276.083954 180988.71875 276.11554 3622.023193 276.198242 9444.424805 276.267792 22728.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016350053 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-8(15)11(13(18)19)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10-11,14-15H,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=XDBZBAFNAHHZKZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350053 SCANS=7026 55.694729 1768.702515 55.745541 1924.078003 56.050259 2969.690918 62.982521 13314.380859 74.024384 6528.231934 74.060913 11173.076172 84.552628 2103.977783 86.592773 2545.950439 87.843071 2076.614502 90.977074 7606.470215 91.054848 17813.564453 92.549309 5068.515137 92.554489 3394.526123 101.605881 2411.467529 102.055397 64358.765625 103.054649 11636.446289 103.984779 3267.900391 104.992447 3555.802246 105.07003 9052.010742 107.049713 7871.126953 117.070007 4723.769531 117.987587 5505.62207 119.064957 3885.031738 119.072884 19194.091797 120.003403 109771.296875 120.012131 4805.253906 120.065727 4622.325684 120.080879 8476.777344 121.064919 14786.360352 121.619263 2143.303223 130.065292 14543.748047 131.049225 26158.910156 132.053085 7223.861328 132.080246 10952.623047 145.06456 8720.811523 149.059402 4043.818848 158.096436 108420.710938 158.109772 4729.358398 158.963959 2596.827148 160.075806 6945.03418 160.111832 9725.654297 176.074539 3433.64917 176.106949 345582.09375 178.086151 110481.109375 193.022964 5877.712402 194.031265 2874.270752 194.117493 4494.017578 195.039856 2991.173584 199.990707 30444.759766 200.040802 12521.93457 204.101959 50598.320312 208.035202 3188.879395 210.050079 18206.535156 222.05249 30521.753906 222.063828 2640.234375 222.11232 734660.1875 222.196304 2484.147705 224.065247 4879.436035 227.02977 2959.199463 232.096237 7160.058594 250.107819 46822.980469 251.106766 17496.884766 268.055542 452660.78125 268.118652 157493.578125 268.203033 13451.149414 END IONS BEGIN IONS TITLE=CCMSLIB00016350054 PEPMASS=290.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-8(15)11(13(18)19)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10-11,14-15H,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=XDBZBAFNAHHZKZ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350054 SCANS=7027 58.21637 1749.146851 92.552277 7796.068359 105.070381 3826.823486 117.987503 8702.381836 132.002563 2573.080811 143.749405 2207.442383 155.082657 1850.557373 170.251984 1992.242798 172.48819 1956.772095 182.093582 3419.743896 196.495148 2199.682129 200.11824 4319.422852 206.701233 2195.756592 226.08345 3683.939453 235.032181 2902.729004 244.091949 3885.959961 244.207947 2409.758301 246.073074 23885.818359 272.088531 4377.289551 290.03717 126352.304688 290.099365 163540.953125 290.210999 8515.241211 290.253235 2577.004639 290.283386 17374.316406 308.04715 2366.324951 END IONS BEGIN IONS TITLE=CCMSLIB00016350055 PEPMASS=353.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c23-19(24)17(10-13-6-2-1-3-7-13)22-18(20(25)26)11-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,17-18,21-22H,10-11H2,(H,23,24)(H,25,26) INCHIAUX=BXEZUGCOAGXCBO-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350055 SCANS=7028 53.290352 2731.480957 56.207371 3056.175781 57.175449 2936.769043 60.596901 2644.97168 62.982391 6162.133789 63.283482 2794.345215 64.173027 2949.019287 64.3004 3463.084961 68.432091 2806.773438 71.979263 2741.763184 71.982727 24225.701172 72.0243 3009.060791 77.039467 4362.907227 84.916634 3327.325928 86.015343 39498.53125 90.977173 369800.3125 90.982323 5953.02002 91.054939 5961.299316 92.550636 14688.625 115.054352 7982.706543 117.057442 8682.287109 117.070183 8375.132812 117.987396 4057.782715 118.065331 105585.414062 120.080513 24914.091797 130.057495 3014.215088 130.065079 117990.773438 131.049774 5767.616699 131.865829 3425.120361 132.08078 784087.3125 132.088547 11279.149414 142.065369 13763.836914 143.073044 17065.794922 144.04451 10269.328125 144.069061 6998.024902 144.080719 270107.90625 144.092316 7680.504395 146.059921 1558432.25 146.083679 7987.366211 149.018936 3404.998291 149.060257 3394.510254 158.083588 71073.921875 158.963959 272246.375 160.03447 128351.0625 160.075409 20787.535156 166.085709 19012.228516 169.075287 7897.532227 170.059921 99296.226562 176.070511 250406.9375 178.086472 12022.080078 188.035507 33899.800781 188.043289 25401.144531 188.057739 79728.171875 188.07045 4278259.0 188.098862 15998.147461 188.105911 26124.136719 207.956848 33467.238281 208.033905 5539.640137 221.989624 7432.478027 222.075684 66556.515625 226.951202 64669.949219 227.115967 14218.688477 230.096237 4239.869141 234.126587 19311.923828 244.111862 43643.550781 249.0616 4453.518066 261.138336 16590.339844 271.105255 27582.644531 290.037933 107926.414062 290.087891 152324.765625 290.118408 54354.632812 291.090393 7071.270508 298.122009 10425.120117 307.106262 3514.521973 307.112823 3060.378662 307.143555 277467.78125 308.049286 7027.739258 312.108948 9327.861328 326.114777 19087.484375 339.030273 36878.933594 339.06604 4835.362305 353.150604 273128.875 353.227112 6338.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016350056 PEPMASS=375.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O4/c23-19(24)17(10-13-6-2-1-3-7-13)22-18(20(25)26)11-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,17-18,21-22H,10-11H2,(H,23,24)(H,25,26) INCHIAUX=BXEZUGCOAGXCBO-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350056 SCANS=7029 63.63361 2293.186523 71.247337 2530.362793 83.136497 2227.088623 90.977203 3887.628418 93.781357 4726.648438 96.005836 8346.362305 99.07267 4644.368164 114.102608 2406.464844 118.031929 3294.824463 124.044067 2725.50415 130.706787 2542.954346 142.062881 3392.770508 156.078278 24493.064453 162.050064 17358.970703 172.048737 2606.236084 173.149796 3519.575928 174.028 2987.600342 174.08876 95873.679688 176.065262 16640.525391 181.0737 3932.696045 182.057465 365580.0625 188.0681 68889.320312 200.040466 4388.158691 200.068069 69534.976562 209.018158 5821.189941 210.052368 259315.875 211.059967 3207.874756 227.029602 5690.832031 227.078781 80332.914062 244.057678 206623.0 249.060898 13516.702148 259.125061 2743.479248 285.135651 19923.751953 312.038391 3034.131592 312.10733 6306.200195 313.130188 7984.666504 314.705688 2906.133789 329.125458 63423.839844 336.086212 6906.729004 375.032623 10343.140625 375.131042 1483671.375 375.210236 7532.441895 375.230469 10806.02832 END IONS BEGIN IONS TITLE=CCMSLIB00016350057 PEPMASS=330.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350057 SCANS=7030 56.1278 3687.05542 71.030807 7027.706055 74.136879 2965.968994 77.039703 5024.786133 83.620369 3671.775635 83.641373 3217.353516 90.977127 45643.539062 91.054497 23696.40625 92.550011 18228.158203 93.070999 3476.686279 95.049538 16506.185547 101.448532 3640.300049 103.054451 27840.101562 105.070427 14713.572266 106.0653 8074.105469 107.0495 60295.976562 119.049309 184143.5 119.072441 17868.625 120.080917 541235.5 121.064812 37575.652344 122.059677 10750.092773 123.044144 442110.25 124.088821 4485.081055 130.06514 121643.757812 131.049255 52185.726562 131.072525 21023.910156 132.080902 37852.167969 135.06778 376766.84375 135.078384 10014.636719 136.075592 199792.09375 136.086227 8188.810059 137.059662 16953.960938 144.080673 10839.508789 146.059906 212382.140625 147.0439 329264.5 147.067749 58700.410156 148.075974 5563.392578 149.059875 14715.540039 158.964127 41701.917969 160.074966 5835.51416 165.054474 826526.625 166.071518 7387.700684 166.086075 241029.78125 166.100601 5594.70752 176.07045 8526.693359 178.085892 15808.383789 182.080948 15917.237305 192.065048 11009.027344 193.100143 6619.695312 194.022095 68186.265625 194.080231 4780.564453 209.09613 14820.924805 221.095871 82015.273438 226.950668 27176.916016 236.107208 21716.707031 238.122253 793156.1875 256.133057 26272.607422 266.118073 7218.557617 267.07724 6043.021973 267.107483 246838.21875 268.111786 6643.057129 284.127655 3781467.5 284.193451 23523.724609 330.133087 752890.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350058 PEPMASS=330.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350058 SCANS=7031 53.786049 2369.066406 61.911751 2449.345459 62.982552 158081.359375 67.198433 2678.402344 71.030617 2470.877686 75.823853 2420.8479 76.513687 2602.163086 78.875633 2329.150879 90.976807 10412.115234 91.054787 9108.610352 92.553177 4071.086426 95.049606 6018.915039 103.054443 5953.4375 105.069931 6434.57373 107.049156 16755.376953 117.042389 4261.333496 118.065979 2764.293213 118.671532 2536.990967 119.049278 39918.394531 119.073013 8729.56543 120.080933 133530.046875 121.064842 8922.880859 123.034897 3561.900879 123.044144 84251.671875 125.132088 3639.157715 125.898872 2822.071045 130.065201 34468.007812 131.049072 10113.287109 131.072922 3618.126709 132.052734 6756.594238 132.080658 15338.704102 133.036972 4780.161621 133.061249 3998.950928 135.06778 89659.742188 136.075668 44216.652344 139.7332 3314.247559 144.081085 5200.159668 146.059998 56703.691406 147.044037 67536.945312 147.067291 16125.143555 149.059067 3178.78833 158.963211 4140.371094 165.054459 146855.015625 166.08606 43094.882812 167.007629 4674.435059 167.535629 2799.835693 168.01123 3378.462158 178.085907 3593.44873 193.945496 2373.678467 193.952911 3278.453613 193.985046 19324.330078 193.992554 13670.959961 194.022125 2885182.75 194.051147 17316.4375 194.058746 20603.732422 194.08017 5173.287598 208.034821 5289.001465 212.033112 3767.557617 220.112015 8399.165039 221.096115 22697.037109 222.126343 5046.300781 229.061234 3673.638672 230.06311 24639.361328 235.047577 4293.216309 236.10672 3550.015625 238.122269 182651.25 256.133728 6255.752441 257.054596 42243.011719 258.057983 281076.125 258.098145 4688.852539 262.00885 12843.416992 266.117493 9371.295898 268.058289 5503.882324 268.105469 104860.0625 268.132111 11175.068359 284.127686 856148.0625 289.126251 3092.852051 290.087158 5857.103027 291.087982 3484.915771 312.12265 5605.179199 327.251251 2717.543457 330.133087 127909.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350059 PEPMASS=330.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350059 SCANS=7032 69.726242 1879.203735 75.406853 2044.088501 79.080093 2129.857178 90.976646 2437.930664 91.055153 4958.828125 92.552261 3392.849854 95.049438 4016.389648 101.559143 1922.025879 103.054871 3993.03833 107.049454 5960.981934 119.049393 21269.255859 119.073357 3086.094238 120.080887 54698.5625 121.06427 3597.987549 123.044144 49565.152344 123.052559 3793.256836 127.991859 2209.515625 130.064819 12881.356445 131.049408 5842.234863 131.072388 2463.730469 132.081146 5508.95752 135.067719 38441.933594 135.077118 3413.924561 136.075668 18741.353516 146.05983 22146.992188 147.043854 36958.46875 147.068115 5211.418457 149.059494 3928.425537 165.05452 85180.953125 166.086075 26218.021484 175.11908 6617.718262 179.090195 16354.818359 194.042023 2434.468262 197.100662 27495.222656 199.990295 3703.554199 221.096527 6420.667969 236.106201 3599.641846 238.122208 83551.0625 243.880478 2885.602539 261.961243 7073.538086 267.978882 2852.884766 268.15744 2392.399414 279.972137 3602.128418 284.127686 401846.1875 330.132874 80241.8125 334.992462 2355.668701 END IONS BEGIN IONS TITLE=CCMSLIB00016350060 PEPMASS=352.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350060 SCANS=7033 51.732288 2476.31958 76.031487 2934.227051 88.027611 5724.18457 90.977158 12099.151367 92.552017 5061.32959 119.780296 2993.315186 142.062714 3926.778076 148.033188 4004.786133 158.057526 6630.29248 158.963821 8513.250977 159.041748 5135.386719 188.067963 126260.429688 204.063065 71261.28125 207.957352 3722.05542 262.120422 12871.74707 277.954193 3766.476562 284.068298 4924.801758 290.113495 6367.688965 306.081146 4549.142578 306.109558 159308.421875 306.145386 7087.860352 311.104126 6898.151855 352.026154 13454.205078 352.11496 2187729.0 352.184967 14102.148438 352.2052 12141.592773 END IONS BEGIN IONS TITLE=CCMSLIB00016350061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350061 SCANS=7034 53.102661 2766.053467 55.03265 4295.98877 55.055382 4733.370605 55.745399 2426.901123 55.962799 2436.538818 56.982319 2244.078369 71.073662 3394.953125 72.077812 5108.601562 72.08149 49138.945312 74.077904 5230.162109 88.022171 11786.795898 91.054626 33252.707031 92.058067 13300.69043 92.55275 13303.498047 101.029808 13438.426758 103.054703 21751.552734 105.070343 6003.535645 107.049561 11392.136719 117.069931 25063.625 118.08638 4839.905273 119.073227 28351.050781 120.080994 116892.617188 120.087837 1726.504272 121.064857 9701.583008 121.084427 6214.063965 128.070221 6787.247559 129.069305 8053.712402 131.049194 50427.214844 132.080521 7860.425781 141.069672 7345.657227 142.077957 5110.675781 143.04628 8901.18457 146.096329 5803.91748 149.042358 15904.671875 149.059555 9031.124023 157.100967 11031.584961 158.096252 10720.200195 163.35025 3274.475586 166.085663 5594.775391 174.096085 7700.658203 174.127625 994780.3125 175.057358 69275.171875 188.053391 7226.260742 192.065643 5933.958008 192.084 217595.171875 192.101974 7399.474609 192.137863 44738.777344 195.150986 3254.701172 198.056595 4138.779297 204.102264 6860.039551 207.121887 6383.987793 220.079132 195833.421875 220.096512 8669.999023 220.132996 2512894.5 220.168396 17331.035156 220.177109 17607.890625 220.190384 6928.081543 225.121338 4008.770508 225.315918 3268.532715 238.065063 4443.88916 238.089294 104013.71875 266.082947 28268.898438 266.138214 437294.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016350062 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350062 SCANS=7035 55.032372 12934.282227 55.055611 12040.426758 57.13961 2834.628662 59.15403 3037.760498 68.046837 3377.891113 70.065742 4088.251709 71.073822 13211.057617 72.08152 102353.867188 77.039772 5112.973633 79.055557 5778.07373 82.065788 6465.703125 84.081123 3616.058838 91.055382 9943.984375 92.55024 4945.288574 103.054466 29504.931641 105.070358 17100.408203 107.049423 21365.771484 117.070183 63072.375 118.086777 5350.42041 119.073311 47055.355469 120.080994 213338.125 121.065178 14085.865234 129.069931 10258.612305 131.049225 74528.796875 132.080933 7344.95166 142.077591 5004.579102 145.1008 4315.373535 149.059708 16418.548828 157.101273 30774.689453 162.049911 45160.488281 174.096268 18748.912109 174.10379 10215.071289 174.12767 2426867.5 174.158798 16748.824219 192.083664 8038.323242 192.138306 101986.765625 202.122482 4659.73584 220.050858 6174.963379 220.076447 19037.699219 220.087891 45247.457031 220.098404 24983.041016 220.133072 5760799.0 220.168884 30656.207031 220.177551 39893.925781 220.190338 12371.44043 220.227692 5582.354004 227.0793 7020.771484 238.090057 5015.571289 266.138428 707497.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350063 SCANS=7036 51.185589 3663.562256 55.032299 17967.246094 55.055538 16885.482422 56.05027 3350.984131 60.056431 19939.347656 60.446362 3209.848633 64.701561 3421.132812 66.533051 3547.875732 68.050507 4717.236328 70.065826 29263.900391 71.06971 6874.157227 71.073723 21808.662109 72.081497 133963.625 79.054878 4600.718262 82.06588 3883.075928 84.024269 3931.140625 84.081329 19095.408203 85.084679 9290.150391 86.102982 3624.489258 91.054642 81305.039062 92.058022 50165.5625 92.549187 6072.736816 97.076973 3942.414062 103.054604 48397.207031 105.069977 23513.962891 107.049507 33547.195312 112.087067 14190.572266 112.534393 4307.080566 113.090263 5573.685547 114.055199 10473.007812 114.102913 25269.699219 115.105949 12684.810547 116.071136 5777.163574 117.069946 76237.757812 118.065773 6022.661133 118.086319 19559.410156 119.073158 47301.445312 120.080963 320234.0625 120.087784 4738.98291 121.06498 14776.914062 128.070297 5212.904785 129.069321 22796.302734 130.065079 5390.522461 130.087524 25492.376953 130.097107 24421.402344 130.737549 4521.742676 131.049133 100659.867188 131.073547 7815.462891 131.089493 15236.014648 131.100815 14810.231445 132.080612 10289.040039 134.095795 4844.572754 142.077454 7221.581543 144.081085 9007.825195 145.084595 6439.398926 149.059464 31882.423828 157.101074 43523.785156 158.092194 19719.837891 159.095886 15232.402344 160.111847 6062.234375 161.11528 19266.169922 161.199631 4373.595703 162.127548 11945.514648 163.131592 32564.583984 174.07843 6035.683594 174.096268 23019.425781 174.102325 13605.976562 174.127609 3320767.5 174.152634 21361.839844 174.158722 24415.582031 174.16777 7790.302246 175.057159 10863.004883 175.114929 6714.464355 181.022629 5697.368652 184.495743 4116.640625 192.083481 23898.632812 192.138199 137959.84375 203.125977 18724.353516 206.117569 25873.115234 206.135727 6808.929199 207.120789 124866.1875 220.05014 9547.571289 220.076447 31451.832031 220.087616 58804.53125 220.097458 36120.789062 220.132996 7815055.0 220.168533 47841.703125 220.17749 55712.042969 220.190887 18528.464844 220.202545 8147.302246 238.089264 12051.088867 248.157318 7893.312988 249.14151 11710.618164 266.138306 1065542.75 266.167877 271083.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016350064 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350064 SCANS=7037 52.849998 1837.365845 56.510399 2603.238037 57.29277 2001.080444 72.029114 3975.219482 92.552643 5497.220703 95.585999 2640.553711 111.528328 2514.081543 138.052521 5611.111328 140.068237 48525.132812 160.034363 15747.991211 163.068268 2939.442871 167.087875 2781.47876 188.068024 84586.859375 198.125519 22246.060547 216.1362 5084.449219 226.044754 815128.0 226.119049 4863.554199 228.119385 4423.441895 229.102234 5072.089355 242.114792 255945.75 244.057526 3389.708252 270.140381 10964.049805 271.112885 5466.410645 272.411377 2797.334961 288.053009 12988.766602 288.068756 11600.983398 288.119995 2178871.25 288.186951 14079.013672 297.757416 2933.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016350065 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(2)12(14(18)19)15-11(13(16)17)8-10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=CXSVRCJLEDFMGY-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch1_P1_F4.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350065 SCANS=7038 50.130371 1625.794067 63.68998 1943.412598 68.36795 2195.582275 69.725067 1741.414673 71.093033 2148.273682 72.029518 3922.074219 74.321709 2183.947021 83.764076 2028.277344 86.917397 1999.30249 92.549133 3474.190186 92.554131 3011.553955 137.054108 2141.296143 140.068146 24551.617188 142.684631 2129.813477 160.696167 2255.711426 161.697586 2229.839111 162.050201 36795.832031 163.052902 2865.200928 188.068192 51852.554688 188.082748 1551.121948 198.124557 12062.923828 216.135681 4413.519531 217.853836 2252.447266 219.071579 39317.28125 220.074799 284855.25 242.089462 5095.102539 242.114731 134729.46875 246.730621 2280.983398 288.066895 36116.554688 288.12027 1316295.5 288.187561 10579.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350066 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-6(11)5-10-7(9(14)15)3-2-4-8(12)13/h6-7,10-11H,2-5H2,1H3,(H,12,13)(H,14,15) INCHIAUX=HKFVQVWUIJNBRE-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350066 SCANS=7039 66.426208 1699.583618 70.765808 1564.504272 85.023323 1664.460327 85.325371 1596.736816 91.054893 1887.723267 92.551514 3229.676758 95.562073 2013.061157 96.081161 2869.648926 98.060333 13779.029297 110.096367 8153.95166 114.091347 8102.080566 116.070549 5164.763184 131.631363 1710.588745 138.091309 21340.175781 142.086105 5541.996582 156.089966 2963.642334 156.101883 42223.070312 158.821335 1836.435059 160.061523 3011.933838 160.096207 16010.730469 174.09668 3292.046631 174.112335 90554.429688 174.127823 4347.999512 184.080963 3629.629395 184.096497 39751.398438 202.107101 15001.827148 220.099594 5738.653809 220.117538 78415.007812 220.134628 5007.251465 220.170685 4385.497559 220.205627 6098.38916 END IONS BEGIN IONS TITLE=CCMSLIB00016350067 PEPMASS=226.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCC(C)O)ccc1O INCHI=InChI=1S/C12H19NO3/c1-9(14)8-13-6-5-10-3-4-11(15)12(7-10)16-2/h3-4,7,9,13-15H,5-6,8H2,1-2H3 INCHIAUX=ZUMFGEPFIKHEQG-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350067 SCANS=7040 52.4487 61988.183594 53.501869 74006.609375 70.096489 64674.484375 76.076393 86814.132812 81.510147 66891.539062 88.076218 210424.546875 91.054672 1008427.5625 92.553703 100647.664062 95.049583 367910.28125 103.852226 76275.46875 119.049423 2105206.0 133.461472 73928.3125 136.051682 217336.03125 137.059708 271984.5 151.049988 271584.34375 151.055817 182333.03125 151.075302 46581724.0 151.100372 345953.03125 169.451736 83856.796875 208.133179 659650.1875 226.143555 11625767.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350068 PEPMASS=226.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCC(C)O)ccc1O INCHI=InChI=1S/C12H19NO3/c1-9(14)8-13-6-5-10-3-4-11(15)12(7-10)16-2/h3-4,7,9,13-15H,5-6,8H2,1-2H3 INCHIAUX=ZUMFGEPFIKHEQG-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350068 SCANS=7041 76.076401 2202535.5 88.076271 2948691.25 91.054817 11520648.0 92.553078 1181476.0 94.876717 692917.0625 95.049606 6694366.5 108.084106 715785.75 110.088318 630304.625 119.049393 26435570.0 123.080429 1737163.875 134.939346 784387.625 136.05188 3980647.25 137.05983 1987574.375 151.049942 2748655.5 151.055801 1995933.375 151.075333 451932960.0 151.100357 3082456.25 151.107788 1152997.0 181.039185 700097.9375 208.133621 2955755.75 226.143616 99926008.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350069 PEPMASS=253.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H16N2O4/c1-8(15)6-13-10-4-2-9(3-5-10)12(18)14-7-11(16)17/h2-5,8,13,15H,6-7H2,1H3,(H,14,18)(H,16,17) INCHIAUX=PXLBJULWWMZNDT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350069 SCANS=7042 51.26339 119140.085938 72.080338 145695.625 81.734711 133363.328125 84.193001 154224.78125 92.553093 290098.09375 98.597878 162167.90625 101.885887 175079.515625 105.057571 151402.03125 117.057358 272123.09375 120.044762 174079.953125 134.096451 2026670.5 146.262405 140729.90625 152.106262 235578.0625 153.103256 167027.9375 160.075592 5038527.5 169.123932 159287.671875 178.053665 482339.84375 178.06105 383740.4375 178.086166 84355040.0 178.118118 586595.625 189.102386 1089980.25 191.117523 338524.21875 221.90416 133089.671875 235.083084 200537.4375 235.107635 5777150.5 235.132172 229288.359375 246.117538 133885.46875 253.117157 1260113.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350070 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-8(17)6-15-13(14(19)20)4-9-7-16-12-3-2-10(18)5-11(9)12/h2-3,5,7-8,13,15-18H,4,6H2,1H3,(H,19,20)/t8?,13-/m0/s1 INCHIAUX=KGMMTMXYCBEEAM-RLROJCQXSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350070 SCANS=7043 53.081032 83285.554688 58.065868 167454.78125 59.049881 181076.109375 59.144958 87169.117188 64.516129 113370.0625 68.050217 181251.953125 76.076263 111754.609375 85.234901 98707.226562 86.060547 615209.125 92.55191 384420.90625 101.381752 107393.65625 114.055267 1291806.25 119.465767 105789.476562 123.591522 100262.859375 132.065567 5362352.5 132.080872 202607.046875 134.06015 1507771.25 146.059891 489356.40625 148.075607 18822702.0 158.05957 512544.34375 159.045532 100511.773438 159.067673 306793.34375 160.075668 3679891.75 162.05484 16235282.0 174.091629 157534.890625 186.055023 1291800.875 198.091919 168754.515625 204.065445 45147072.0 233.12822 2057315.0 279.133728 8678343.0 279.178619 148768.265625 304.929504 120414.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016350071 PEPMASS=301.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-8(17)6-15-13(14(19)20)4-9-7-16-12-3-2-10(18)5-11(9)12/h2-3,5,7-8,13,15-18H,4,6H2,1H3,(H,19,20)/t8?,13-/m0/s1 INCHIAUX=KGMMTMXYCBEEAM-RLROJCQXSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350071 SCANS=7044 54.223011 52935.519531 58.774059 61740.835938 64.933807 62035.964844 68.278099 64071.4375 83.369209 70045.992188 92.550171 255734.90625 98.271088 83990.578125 107.519478 64676.695312 110.057907 612318.1875 110.443466 63670.242188 139.835983 64878.542969 154.047394 10055900.0 192.439056 69582.0625 198.052475 2307705.25 226.024445 111376.421875 226.04715 2403145.75 255.111481 115273.890625 257.890778 71140.875 265.09491 66829.179688 283.104767 389590.53125 301.045227 192688.125 301.115631 21642334.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350072 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCCCC(=O)O INCHI=InChI=1S/C9H19NO3/c1-8(11)7-10-6-4-2-3-5-9(12)13/h8,10-11H,2-7H2,1H3,(H,12,13) INCHIAUX=PICVJKJRQWZHNJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350072 SCANS=7045 55.05508 32457.796875 56.179489 29731.84375 58.063992 25265.373047 58.066051 285341.59375 64.094231 26016.109375 67.055344 29395.513672 69.067886 21730.705078 69.070671 743468.25 69.073479 14857.329102 69.609062 29707.376953 70.065964 36940.925781 72.081482 46817.289062 73.065613 63048.09375 76.076477 110732.632812 79.055122 32308.980469 84.081543 197978.34375 92.548843 89607.09375 92.554848 51229.941406 95.049698 39371.339844 96.081337 388363.3125 97.065308 151763.5 98.096817 46233.441406 101.487106 28603.236328 109.101547 62469.460938 112.076309 59203.726562 112.112312 34798.257812 114.091743 76507.515625 115.075653 175983.4375 126.127876 1937615.0 126.135452 35033.699219 136.111938 103168.023438 137.094452 42545.566406 144.138443 152830.078125 154.09668 50010.21875 154.12262 8184042.5 172.133148 5709499.5 190.08783 59718.082031 190.107681 130541.75 190.143738 19117082.0 190.180038 200270.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350073 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCCCC(=O)O INCHI=InChI=1S/C9H19NO3/c1-8(11)7-10-6-4-2-3-5-9(12)13/h8,10-11H,2-7H2,1H3,(H,12,13) INCHIAUX=PICVJKJRQWZHNJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350073 SCANS=7046 52.055988 44518.113281 58.06596 338509.40625 69.067146 90363.734375 69.070633 875560.9375 70.065948 61584.058594 72.081413 98941.359375 73.065498 113271.3125 76.076317 101098.523438 79.055023 62452.90625 84.081413 268740.125 90.471527 61924.648438 92.549713 138768.234375 92.555 91238.109375 92.647697 56755.417969 96.081299 642135.875 97.065193 250805.6875 101.500816 53473.652344 109.101486 135223.640625 112.075523 74100.875 114.091713 120920.867188 115.075523 239141.1875 121.292824 55955.097656 121.389137 54758.148438 126.127823 2633854.5 126.137154 120786.117188 136.112122 97520.3125 154.122559 10549804.0 172.133057 7701680.0 190.108322 158132.40625 190.143692 26395770.0 190.178452 151446.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016350074 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCCCC(=O)O INCHI=InChI=1S/C9H19NO3/c1-8(11)7-10-6-4-2-3-5-9(12)13/h8,10-11H,2-7H2,1H3,(H,12,13) INCHIAUX=PICVJKJRQWZHNJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350074 SCANS=7047 55.055599 133876.140625 57.070862 122144.859375 58.065929 1333568.375 59.77721 130788.757812 67.054916 170829.1875 69.070663 2648866.25 73.065559 389901.84375 76.076363 344389.71875 76.540993 159447.703125 79.055107 167830.015625 84.08139 740192.0625 92.551277 269816.78125 96.081367 1376283.5 97.065193 609399.6875 102.376549 149559.03125 109.101784 424840.5 114.091469 334778.25 114.753967 184436.546875 115.075867 500398.875 126.127907 7878513.5 136.112045 373361.875 154.122604 30797062.0 162.318054 157104.328125 172.133148 23227896.0 180.136337 166869.53125 190.108475 543891.5625 190.143738 78454864.0 197.693573 162326.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016350075 PEPMASS=247.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCC(C)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-8(14)7-12-6-4-3-5-10(11(16)17)13-9(2)15/h8,10,12,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1 INCHIAUX=JEQZSKWYBIWYEL-HTLJXXAVSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350075 SCANS=7048 61.79063 130172.914062 70.065826 140996.125 72.081512 764438.8125 75.896233 107432.929688 84.076302 245049.390625 84.081398 5262562.5 85.065407 202226.859375 86.096809 238359.71875 88.496178 115111.195312 91.324837 115757.171875 92.551964 1020882.75 99.865349 121402.242188 102.092079 137016.140625 120.439796 109982.421875 124.087273 154884.921875 124.112228 7810983.5 124.119461 125662.054688 126.091408 1157880.875 126.127586 1142097.75 128.070419 223019.875 128.106873 521531.8125 130.086288 4998598.0 130.094742 103875.914062 141.138702 1166328.375 142.122665 5009971.5 144.138367 181505.0 152.107147 295679.0625 154.086349 224605.65625 160.133133 223791.765625 169.133438 2299036.75 170.118103 576076.625 172.09697 875042.8125 187.144043 4849618.0 205.154678 2981942.0 205.171082 95727.742188 211.143875 3243359.0 216.090286 128028.765625 229.130814 234557.375 229.154556 10453828.0 229.178192 253420.265625 247.023193 143133.265625 247.165039 47735000.0 247.216507 225687.046875 247.234253 243288.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016350076 PEPMASS=247.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCC(C)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-8(14)7-12-6-4-3-5-10(11(16)17)13-9(2)15/h8,10,12,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1 INCHIAUX=JEQZSKWYBIWYEL-HTLJXXAVSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350076 SCANS=7049 50.669441 7027.44873 52.37801 7272.776855 57.847069 6681.741699 58.065868 9595.717773 60.045158 9292.75 61.790421 10234.670898 70.065659 15113.958008 72.081589 82425.828125 78.1791 7764.23291 79.663277 7813.697266 84.081413 573554.0 85.065086 16462.34375 86.096817 17242.470703 92.551018 43894.929688 102.091377 15805.983398 110.09655 8366.382812 112.112083 8134.563477 124.087097 116862.328125 124.112198 854567.5625 124.119888 8919.699219 126.091301 157101.640625 126.127853 124996.578125 128.070419 15585.545898 128.107071 25799.724609 129.102249 16664.820312 130.086304 586058.125 141.138596 140012.875 142.111252 20194.662109 142.122635 617805.3125 142.131958 9434.280273 142.134293 18443.253906 152.106934 17719.798828 154.086212 22131.845703 155.343796 8080.016113 160.133636 40934.152344 166.071793 18141.25 166.086136 378753.1875 167.089554 9531.94043 167.153961 10168.140625 169.133438 251242.734375 170.117676 77814.171875 172.096481 106097.789062 183.148315 14760.93457 184.097641 42066.09375 184.132202 11606.896484 185.164673 16875.910156 187.143982 558165.875 187.161682 10067.388672 193.134277 13786.158203 205.154526 385065.28125 206.078461 40792.664062 211.143936 370796.09375 211.16423 11746.325195 219.949051 10211.888672 229.154495 1229480.875 247.082138 15417.317383 247.112137 33022.695312 247.165039 5467551.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350077 PEPMASS=269.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCC(C)O)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-8(14)7-12-6-4-3-5-10(11(16)17)13-9(2)15/h8,10,12,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1 INCHIAUX=JEQZSKWYBIWYEL-HTLJXXAVSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350077 SCANS=7050 67.205643 8484.880859 67.28611 17826.689453 79.189194 9003.620117 90.976967 10272.238281 92.552742 25948.882812 94.631577 8183.539551 122.071541 30380.294922 124.087128 117960.335938 143.310608 9051.623047 153.571793 10375.77832 164.103943 52146.5 181.13092 353818.15625 191.115234 22797.412109 194.079361 74037.132812 209.125931 641813.375 210.110397 28148.357422 227.136673 78613.367188 251.137192 66899.648438 269.086945 28944.898438 269.146698 4170043.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350078 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)Cc1ccccc1 INCHI=InChI=1S/C12H19NO/c1-10(13-9-11(2)14)8-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3 INCHIAUX=AQFIRYWAFWRMOR-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350078 SCANS=7051 58.066029 11561.34082 58.921261 1689.762451 58.924171 1480.37085 62.060909 67139.78125 63.14476 1541.927612 64.681229 1392.231201 64.844032 1527.381836 71.441597 1730.495972 73.271553 1671.116699 76.076462 19679.634766 79.051224 1862.977539 91.054817 249867.359375 92.552673 8720.724609 94.497452 1618.067017 102.091728 2459.409424 105.070396 7036.550293 119.08577 172431.03125 120.991547 1925.67627 133.101242 52546.863281 144.719833 1680.102905 148.075531 2456.619629 148.112488 1992.317871 158.096817 9286.435547 170.701645 1965.792236 176.107437 11639.602539 176.143387 20412.535156 192.264801 1823.209351 194.117889 11499.335938 194.135162 2472.841064 194.153931 274170.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350079 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)Cc1ccccc1 INCHI=InChI=1S/C12H19NO/c1-10(13-9-11(2)14)8-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3 INCHIAUX=AQFIRYWAFWRMOR-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350079 SCANS=7052 58.06604 124385.226562 76.076477 196422.4375 79.735573 11371.558594 87.463043 9902.241211 90.046822 11047.013672 91.054787 2329652.5 92.551628 28901.75 102.09185 13285.553711 119.085739 2137453.75 120.081284 26574.441406 133.101181 15050.538086 136.075394 17264.441406 136.950546 9883.291016 158.096481 60801.726562 176.1073 110370.859375 176.143082 203382.90625 194.117126 58367.375 194.1539 2877055.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350080 PEPMASS=299.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H22N4O4/c1-9(18)6-14-4-3-12(19)16-11(13(20)21)5-10-7-15-8-17(10)2/h7-9,11,14,18H,3-6H2,1-2H3,(H,16,19)(H,20,21)/t9?,11-/m0/s1 INCHIAUX=PJSXQYBJSWLHIY-UMJHXOGRSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350080 SCANS=7053 52.92065 2846.509766 53.024929 3916.463379 58.488541 2271.685547 60.04525 2522.889648 68.050713 3538.688477 70.065903 66119.960938 74.791397 4077.271973 80.021347 2388.474854 81.602531 2716.370361 82.8909 2988.219482 83.060661 3307.771973 88.076263 245037.859375 92.55101 3306.864746 95.061279 9064.732422 96.068604 44080.644531 97.076553 12926.946289 98.096832 3683.533447 102.091583 14083.485352 107.0606 5106.583008 109.076317 501384.34375 112.075951 24562.982422 116.107147 10525.316406 123.09169 3000.567627 124.086967 94052.0625 124.095932 6006.989746 125.070961 5338.265137 126.102654 113474.578125 129.102371 4333.453613 130.086212 11324.816406 135.054565 3434.154297 142.265533 3215.404297 147.112503 11856.745117 148.086487 4204.0 148.096863 38895.867188 149.107285 5393.782715 150.102402 51307.894531 151.086639 7919.30957 152.081543 8621.104492 153.065674 169801.875 162.112625 3336.932861 166.097366 33640.261719 166.133514 5567.942871 168.112991 349201.78125 170.092224 603408.75 173.128174 5750.285156 178.097198 5561.968262 180.112946 123187.84375 180.129257 3629.657715 184.888641 4860.22168 188.997025 3066.127686 193.098404 3041.195068 194.07814 1638.821655 194.092285 149672.015625 196.071014 4599.273926 197.304031 2644.25708 206.092239 13552.614258 212.0616 7155.784668 212.102737 1366611.625 219.160751 6326.553711 224.102692 624603.25 237.170395 44175.972656 241.129715 5172.612305 255.180038 14910.344727 263.151947 4236.59082 281.12793 5452.063965 281.160492 320058.96875 299.100555 12355.362305 299.171021 2446836.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350081 PEPMASS=321.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H22N4O4/c1-9(18)6-14-4-3-12(19)16-11(13(20)21)5-10-7-15-8-17(10)2/h7-9,11,14,18H,3-6H2,1-2H3,(H,16,19)(H,20,21)/t9?,11-/m0/s1 INCHIAUX=PJSXQYBJSWLHIY-UMJHXOGRSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350081 SCANS=7054 55.65493 8609.143555 58.519489 8187.993164 77.486359 7779.341797 80.287323 24616.042969 84.354462 9174.823242 110.057854 24765.578125 119.058273 13724.897461 131.125977 10395.508789 146.069061 29643.324219 152.058563 7730.306152 152.067993 289574.03125 169.094604 91097.242188 170.063507 18686.435547 170.078583 704396.4375 170.093689 21554.376953 175.047546 83674.65625 180.063004 12483.890625 192.074158 415167.4375 192.091797 15307.473633 195.110092 18588.927734 202.095169 27634.359375 213.524124 9293.84375 226.092422 11263.112305 234.08461 161142.453125 246.084625 275922.5625 275.147888 17769.992188 277.163086 117320.992188 303.142426 30980.402344 321.152863 5127967.5 321.216095 24875.425781 321.23111 43209.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016350082 PEPMASS=353.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(C)O INCHI=InChI=1S/C17H24N2O6/c1-11(20)10-18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,11,13-14,18,20H,8-10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=FTQRFGLLWWKXQJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350082 SCANS=7055 56.05056 31753.416016 58.063068 27406.761719 58.06604 972586.75 58.068501 12283.838867 58.069092 18959.697266 59.560322 15168.632812 61.83062 16760.164062 66.281563 17403.820312 68.050331 112128.953125 76.076317 83759.398438 82.065918 26188.201172 84.045197 30614.955078 84.081459 505375.6875 86.060677 3208626.5 88.040092 24807.773438 91.049927 19322.898438 91.055229 56489.230469 92.549583 45744.898438 92.555519 42149.8125 102.09182 702921.6875 105.070732 23637.908203 109.945343 19780.109375 110.060379 286069.59375 112.076141 32925.042969 113.070122 29175.886719 113.329048 22541.835938 114.055313 25563.15625 119.08551 37543.128906 120.081009 2485544.5 121.064774 189202.296875 128.07074 2657927.25 130.064804 22884.123047 131.049408 102738.882812 136.11203 29168.554688 139.931503 18645.597656 141.548141 21527.148438 146.050125 42800.648438 146.057266 107680.179688 146.062592 108210.007812 146.081161 15779176.0 146.100571 69104.65625 146.105331 109754.71875 147.571777 18745.220703 148.075897 97430.242188 148.112137 130010.65625 149.115219 103917.046875 150.127823 79535.695312 156.065811 57445.183594 157.065308 22318.769531 160.111847 193120.734375 163.075027 228557.734375 166.123047 75300.765625 167.125961 51149.234375 167.162643 38668.550781 167.937256 19968.238281 172.075806 54958.679688 173.091751 163980.703125 180.101837 5905367.0 180.134476 34407.484375 182.060577 54443.632812 187.123337 47266.445312 190.085815 28891.277344 196.703873 19559.90625 200.070648 768504.1875 215.117981 255593.078125 218.082413 97443.703125 220.13324 257086.015625 228.065033 83741.554688 229.132568 26043.214844 233.107574 20606.189453 233.128387 228888.109375 238.856155 19520.458984 247.76976 20233.849609 257.102905 39065.671875 257.128357 405592.125 260.09201 373045.03125 275.13855 591862.0625 278.103394 36135.898438 285.124298 59847.285156 293.149353 3086716.75 303.133026 25727.619141 317.149475 273605.03125 321.145111 33509.859375 335.159576 534579.9375 353.170319 5209473.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350083 PEPMASS=353.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(C)O INCHI=InChI=1S/C17H24N2O6/c1-11(20)10-18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,11,13-14,18,20H,8-10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=FTQRFGLLWWKXQJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350083 SCANS=7056 53.663601 81703.992188 58.063431 96761.429688 58.06604 1080238.75 62.288429 70489.40625 84.081444 626408.4375 86.055389 177992.90625 86.060654 4118069.25 86.498337 83591.914062 90.364273 85976.570312 91.05481 91937.578125 92.54998 150671.796875 92.554909 108374.359375 102.091782 968099.375 110.060204 369171.03125 120.072403 191852.484375 120.080971 3481126.75 120.088203 56090.9375 121.065468 165218.3125 128.070663 3421457.25 128.080444 139327.390625 131.049118 134760.921875 145.394333 81691.710938 146.081116 22138682.0 160.111862 185834.75 163.075378 314378.90625 173.092209 243639.390625 179.699677 108175.6875 180.085449 180794.546875 180.101791 7997152.5 180.125122 146626.953125 200.07048 1114037.25 215.117493 315792.9375 220.133194 437654.125 233.128326 240572.984375 257.128448 549813.5 260.091522 466839.15625 275.138977 960263.1875 278.107208 93727.789062 293.11618 207338.328125 293.149231 4539039.0 317.150208 357912.8125 335.159515 1032319.0625 353.170319 7820377.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350084 PEPMASS=353.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCC(C)O INCHI=InChI=1S/C17H24N2O6/c1-11(20)10-18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,11,13-14,18,20H,8-10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=FTQRFGLLWWKXQJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350084 SCANS=7057 55.832489 14186.091797 58.06345 20321.873047 58.066051 289057.3125 63.72427 17423.628906 68.050247 40899.449219 68.990883 16776.726562 78.206863 16370.879883 84.081413 197248.65625 86.060669 1042509.6875 92.54789 30750.539062 92.554123 63126.753906 97.265312 15156.469727 102.091743 179224.171875 110.060303 98929.492188 120.080978 817479.1875 121.064789 29203.173828 128.070709 881046.9375 128.731949 17926.345703 131.04892 39594.992188 146.081161 5060078.5 148.075516 36552.328125 156.065872 24958.710938 160.11171 60129.890625 163.075348 62401.476562 173.092407 24153.765625 178.828354 17711.011719 180.101837 1961727.25 181.175735 16272.802734 182.061264 20878.576172 189.49614 17543.466797 200.070511 259936.515625 215.117783 76417.984375 218.080063 42158.371094 220.132751 100075.039062 233.128296 67479.304688 257.127411 139586.546875 260.0914 132870.25 275.138458 147992.5 285.12204 23151.070312 293.149323 1064075.625 317.149017 66318.90625 335.159882 169163.546875 353.170471 1939397.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350085 PEPMASS=285.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O4/c1-8(17)5-13-3-2-11(18)16-10(12(19)20)4-9-6-14-7-15-9/h6-8,10,13,17H,2-5H2,1H3,(H,14,15)(H,16,18)(H,19,20) INCHIAUX=FXOZGCQMESXMMH-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350085 SCANS=7058 54.977951 37517.832031 55.179359 40441.851562 61.090431 38590.621094 62.982368 107925.71875 64.086037 39532.78125 70.065903 276201.0625 77.814308 40590.03125 82.053436 55520.777344 82.306213 42510.597656 88.076271 1583088.875 92.550987 143434.96875 95.060822 173267.125 95.378403 41971.410156 95.645218 45284.195312 110.071579 7793628.0 112.076027 173676.171875 112.087013 57297.921875 116.008011 46487.230469 124.937431 51129.574219 130.086014 215085.375 133.313995 43613.621094 134.071564 52152.851562 138.066208 115737.320312 142.084503 68999.078125 145.390518 46467.011719 146.042221 228761.65625 148.096695 4871228.0 148.113708 65753.367188 152.081757 4147692.75 156.076691 6477046.0 164.081696 1100672.125 178.032288 180260.9375 180.076508 2245253.25 189.024124 77609.835938 192.07692 283146.3125 198.072678 62679.054688 198.087173 5321421.5 210.087128 3733415.0 214.055893 169278.71875 230.089096 85957.3125 239.151443 52638.929688 244.031128 115022.078125 267.083344 138597.015625 267.144745 173094.46875 268.067047 206435.546875 274.674347 48360.167969 285.093048 7322292.0 285.131073 133029.09375 285.155243 7021448.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350086 PEPMASS=307.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O4/c1-8(17)5-13-3-2-11(18)16-10(12(19)20)4-9-6-14-7-15-9/h6-8,10,13,17H,2-5H2,1H3,(H,14,15)(H,16,18)(H,19,20) INCHIAUX=FXOZGCQMESXMMH-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350086 SCANS=7059 51.348782 12318.662109 53.29266 11769.645508 58.82209 14900.668945 63.352169 14152.499023 90.108063 16790.144531 90.977287 40734.101562 92.553383 49269.660156 95.01107 21974.8125 98.057693 21309.978516 107.499443 15833.561523 110.071793 32256.853516 132.053268 237858.296875 133.037369 39865.933594 152.068268 52613.335938 160.048065 366105.5625 169.095322 19955.894531 170.048386 66003.085938 170.078598 7752994.5 178.04216 24483.501953 178.058548 1112148.0 178.074997 26938.751953 220.069183 112741.25 232.068985 549554.5 232.091904 34052.632812 245.136032 38983.574219 261.13147 59548.367188 266.014801 31236.478516 289.126373 37212.019531 307.063599 40355.0 307.137085 5357739.5 327.952728 18297.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016350087 PEPMASS=234.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H19N3O4/c1-6(13)5-12-7(8(14)15)3-2-4-11-9(10)16/h6-7,12-13H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=KCYXRAZUMDUHAW-MLWJPKLSSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350087 SCANS=7060 54.731239 20450.666016 55.223541 24032.195312 58.06612 46505.628906 70.062073 60813.855469 70.06591 1011727.5 76.076393 126262.40625 78.521591 22347.40625 84.044952 37630.070312 85.944908 26130.925781 86.060921 65254.878906 92.550148 73723.71875 106.777924 23347.283203 110.097038 100957.984375 113.063118 33331.257812 113.071274 1042338.1875 113.079353 46131.875 114.055367 86240.148438 115.399239 21281.34375 116.071007 92868.945312 116.712662 24493.498047 128.106857 239485.71875 136.075516 25109.724609 143.081161 22344.285156 145.132843 30431.40625 151.200592 24905.349609 153.102203 723639.5 153.114151 48458.484375 155.117798 378760.9375 156.101837 274637.0 159.076767 63203.328125 171.10083 32626.470703 171.112686 2656914.5 173.12851 604603.375 174.112473 460163.1875 182.940125 25297.755859 191.138992 271897.90625 199.107635 3572873.75 199.126999 53880.085938 217.074905 61278.9375 217.11821 8811434.0 234.090622 1248307.5 234.14444 1417094.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350088 PEPMASS=234.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H19N3O4/c1-6(13)5-12-7(8(14)15)3-2-4-11-9(10)16/h6-7,12-13H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=KCYXRAZUMDUHAW-MLWJPKLSSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2896 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350088 SCANS=7061 53.071232 1494.926758 60.825642 1514.327393 62.38615 2163.928467 70.065857 20035.072266 92.547852 2138.764893 92.553169 5806.618164 102.814407 2197.127441 113.071228 20594.009766 116.070732 4401.029785 127.728127 1699.799194 128.107025 5130.273438 142.579315 2108.120117 145.032516 1921.577148 153.101929 11168.591797 155.117813 6824.311035 156.101868 4135.453125 171.11264 53982.929688 173.128159 9803.807617 174.112686 10397.667969 188.108994 9159.583984 188.12439 2254.612305 190.753937 1807.107544 191.139908 5844.993652 199.107712 60273.148438 216.103973 5800.600098 217.118195 161419.484375 234.114655 7745.963867 234.146255 19123.996094 234.220901 2565.805908 244.500549 1941.12146 END IONS BEGIN IONS TITLE=CCMSLIB00016350089 PEPMASS=256.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H19N3O4/c1-6(13)5-12-7(8(14)15)3-2-4-11-9(10)16/h6-7,12-13H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=KCYXRAZUMDUHAW-MLWJPKLSSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350089 SCANS=7062 70.970573 23934.470703 88.680237 27695.722656 88.967773 25560.839844 92.552818 81541.875 93.480042 31130.677734 97.925774 29611.929688 98.058113 39186.914062 138.05249 1102476.25 153.063431 1619439.875 164.032516 58842.023438 167.114792 67508.015625 169.131073 91627.8125 172.237106 31612.462891 181.058151 286918.53125 195.110428 763283.5625 196.0952 160245.71875 210.12059 93051.78125 213.120987 981034.0625 221.089294 48983.875 238.116867 301083.96875 239.100006 4863646.5 256.126526 10421090.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350090 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO4/c1-8(14)6-13(2)7-12(17)9-3-4-10(15)11(16)5-9/h3-5,8,12,14-17H,6-7H2,1-2H3 INCHIAUX=VIKBYIAIPVBWEB-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350090 SCANS=7063 50.95602 22430.654297 51.221581 25089.357422 54.3666 25364.179688 56.031071 36042.472656 57.093498 27500.691406 58.065281 32223.191406 58.10965 26834.736328 59.049549 69225.1875 61.739479 27223.408203 62.268261 28770.794922 65.95295 29195.869141 70.065323 34959.140625 72.004204 25558.289062 72.080803 763112.25 86.096519 61188.90625 87.937737 31496.900391 88.076248 181265.171875 90.091187 41605.785156 91.054527 32189.798828 92.548668 69143.71875 92.554718 62673.378906 96.08091 65300.335938 100.076134 677185.4375 105.213516 28571.501953 107.049004 57868.976562 109.075623 106282.335938 115.453697 30500.857422 116.796532 26379.859375 117.069763 31128.103516 120.080681 72022.085938 123.043556 116683.671875 128.107269 164537.03125 129.069229 65992.21875 134.095474 84591.703125 135.043533 110102.210938 137.049927 59422.9375 137.059723 808698.25 142.867065 34942.019531 143.185577 28520.644531 145.06456 41657.527344 145.122726 38347.6875 145.133484 838216.5 146.059433 68260.5625 146.117661 287968.53125 148.07457 30252.216797 151.062546 59644.097656 157.064896 69095.664062 159.07962 51283.867188 163.074875 38006.738281 164.069931 96156.054688 165.078384 1428024.125 166.086212 1010086.625 166.134109 51261.449219 175.075363 86899.671875 176.070068 51111.375 177.078232 209259.140625 188.106796 58372.195312 191.093781 65531.964844 198.161606 32073.710938 204.101227 31841.216797 206.117493 670152.4375 209.103989 142375.296875 224.127975 18057480.0 224.174271 136579.359375 242.113983 69137.375 242.13858 1138502.5 242.185593 432533.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350091 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O4/c1-6(12)4-11-5-7(13)2-3-8(10)9(14)15/h6-8,11-13H,2-5,10H2,1H3,(H,14,15)/t6?,7?,8-/m0/s1 INCHIAUX=ADFWPEKMWDQPKI-RRQHEKLDSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350091 SCANS=7064 55.055099 14474.988281 55.500462 6270.618164 56.050251 28535.296875 58.065861 14089.003906 59.232029 6170.273926 63.208618 6381.867676 71.982567 11360.592773 74.024483 15286.200195 76.076408 49072.195312 79.742271 6851.697754 82.061157 7894.678223 82.065804 187891.5 83.050117 7577.223633 84.081413 68023.414062 85.019089 13962.016602 88.076424 9478.732422 90.977203 107054.890625 92.553864 26852.150391 95.649063 6195.014648 100.076157 448789.28125 102.091187 7083.731445 103.84716 7456.098633 114.055122 11506.337891 114.091812 15825.041016 122.096497 12436.478516 128.070679 797578.125 128.077484 14708.65625 132.065536 29911.943359 132.080551 8257.69043 134.059982 12677.31543 140.106873 90092.210938 142.122482 23985.044922 146.081085 180199.0 157.133804 61751.074219 158.117416 130451.492188 160.053467 9191.145508 160.075378 27634.560547 162.041901 12605.867188 162.054764 180864.890625 168.101807 54405.675781 174.113602 8053.134277 175.08577 10889.848633 175.144211 44979.015625 176.128326 11464.25293 178.064545 40454.824219 183.914261 8974.804688 185.128189 51575.050781 186.055634 16648.142578 186.112381 364654.5625 203.138916 295346.53125 204.044678 8865.744141 204.048157 5161.023926 204.065414 386186.78125 204.080734 5384.623535 204.122009 79164.773438 221.070099 57389.757812 221.149353 1337722.375 240.86496 6981.09082 END IONS BEGIN IONS TITLE=CCMSLIB00016350092 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C9H20N2O4/c1-6(12)5-11-8(9(14)15)3-2-7(13)4-10/h6-8,11-13H,2-5,10H2,1H3,(H,14,15)/t6?,7?,8-/m0/s1 INCHIAUX=LSIUYZGPSINWAZ-RRQHEKLDSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350092 SCANS=7065 55.055099 14474.988281 55.500462 6270.618164 56.050251 28535.296875 58.065861 14089.003906 59.232029 6170.273926 63.208618 6381.867676 71.982567 11360.592773 74.024483 15286.200195 76.076408 49072.195312 79.742271 6851.697754 82.061157 7894.678223 82.065804 187891.5 83.050117 7577.223633 84.081413 68023.414062 85.019089 13962.016602 88.076424 9478.732422 90.977203 107054.890625 92.553864 26852.150391 95.649063 6195.014648 100.076157 448789.28125 102.091187 7083.731445 103.84716 7456.098633 114.055122 11506.337891 114.091812 15825.041016 122.096497 12436.478516 128.070679 797578.125 128.077484 14708.65625 132.065536 29911.943359 132.080551 8257.69043 134.059982 12677.31543 140.106873 90092.210938 142.122482 23985.044922 146.081085 180199.0 157.133804 61751.074219 158.117416 130451.492188 160.053467 9191.145508 160.075378 27634.560547 162.041901 12605.867188 162.054764 180864.890625 168.101807 54405.675781 174.113602 8053.134277 175.08577 10889.848633 175.144211 44979.015625 176.128326 11464.25293 178.064545 40454.824219 183.914261 8974.804688 185.128189 51575.050781 186.055634 16648.142578 186.112381 364654.5625 203.138916 295346.53125 204.044678 8865.744141 204.048157 5161.023926 204.065414 386186.78125 204.080734 5384.623535 204.122009 79164.773438 221.070099 57389.757812 221.149353 1337722.375 240.86496 6981.09082 END IONS BEGIN IONS TITLE=CCMSLIB00016350093 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCC(C)O INCHI=InChI=1S/C10H22N2O2/c1-9(13)8-11-6-4-3-5-7-12-10(2)14/h9,11,13H,3-8H2,1-2H3,(H,12,14) INCHIAUX=AHYHNBWXIWDBPY-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350093 SCANS=7066 50.66431 151280.234375 58.06591 409221.71875 58.13356 191647.171875 60.045052 306256.46875 68.628769 160152.671875 69.070633 387810.15625 72.04512 1541169.625 84.081551 1728015.0 86.097061 5578573.0 89.391907 175967.453125 92.550926 562112.375 126.127876 18341064.0 126.135811 258654.703125 126.141579 307289.53125 128.107132 12984511.0 132.633194 230227.84375 138.815369 237927.265625 143.154037 782824.75 144.13829 2793083.25 175.108704 215062.203125 185.16478 37502484.0 203.1754 76695384.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350094 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCC(C)O INCHI=InChI=1S/C10H22N2O2/c1-9(13)8-11-6-4-3-5-7-12-10(2)14/h9,11,13H,3-8H2,1-2H3,(H,12,14) INCHIAUX=AHYHNBWXIWDBPY-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350094 SCANS=7067 58.06596 608854.6875 59.91679 271839.1875 60.045212 515377.46875 61.518009 276690.46875 69.070671 463431.21875 69.973701 307510.8125 72.045097 3195783.0 76.076378 403045.03125 84.081467 2595570.5 86.096977 8890445.0 92.550484 369985.59375 95.394287 311312.90625 103.707626 295783.625 126.09153 343813.4375 126.127823 33189804.0 128.107071 23038652.0 143.154068 1208620.75 144.138199 5195032.5 145.133087 476584.71875 165.654297 373737.53125 168.549774 364984.46875 185.164764 75613920.0 203.175339 156725568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350095 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCC(C)O INCHI=InChI=1S/C10H22N2O2/c1-9(13)8-11-6-4-3-5-7-12-10(2)14/h9,11,13H,3-8H2,1-2H3,(H,12,14) INCHIAUX=AHYHNBWXIWDBPY-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350095 SCANS=7068 58.066051 115009.320312 60.045021 74328.265625 69.070618 151454.9375 72.045158 493879.28125 72.081642 92243.460938 73.731087 48828.515625 76.076447 61327.820312 84.081383 639634.25 86.091759 102675.179688 86.097038 1992913.375 92.553268 200395.765625 93.441612 53319.5 98.096901 150945.265625 126.127876 6271187.5 126.135567 87773.359375 128.107117 4556527.5 128.114975 50108.941406 129.101898 72534.640625 130.086548 139572.375 130.122711 82396.875 143.117966 297597.03125 143.154083 264063.28125 144.13829 935438.375 145.133743 93389.6875 159.436554 57357.300781 161.128555 139831.40625 167.154846 67124.0625 185.164795 14344588.0 203.137573 540494.3125 203.1754 30853450.0 203.214172 161788.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016350096 PEPMASS=225.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCC(C)O INCHI=InChI=1S/C10H22N2O2/c1-9(13)8-11-6-4-3-5-7-12-10(2)14/h9,11,13H,3-8H2,1-2H3,(H,12,14) INCHIAUX=AHYHNBWXIWDBPY-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350096 SCANS=7069 56.631008 1455.285889 60.501221 1619.883057 61.400581 1430.119141 68.369453 1946.99939 70.065659 3637.269775 74.676369 1676.106689 88.076317 12247.726562 92.550377 8823.907227 98.096657 2208.835205 99.099998 3297.00293 105.033653 7493.11084 106.037422 4226.613281 116.107277 2456.624756 116.980904 1839.620605 119.04908 3471.846436 121.064537 3187.468262 121.084068 2508.757324 122.067787 2813.868652 125.041222 1939.408691 134.69989 1706.693848 141.253769 1860.785645 148.111557 2286.226807 149.059097 3226.210205 149.07814 2045.783447 149.11499 5255.597656 150.062866 3662.875488 150.091019 4585.664062 151.075317 57668.234375 151.093628 2245.337402 152.078873 34960.613281 155.718582 1808.157715 159.155716 2004.606079 163.094299 3156.4375 164.107117 2429.106201 165.110779 2869.772705 167.090424 2150.626709 167.115448 2972.418213 179.125397 2135.261963 180.101608 2255.665283 189.109756 2670.022461 207.121338 26081.193359 207.156509 13117.21582 225.132004 28571.421875 225.156906 432592.3125 225.180817 3884.124023 226.143433 8279.143555 END IONS BEGIN IONS TITLE=CCMSLIB00016350097 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)3-9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=YMZOKQHCJMDLJV-MSZQBOFLSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350097 SCANS=7070 56.351528 1474.659668 58.065941 3100.640869 68.050034 3818.92749 71.123337 1552.465454 72.081177 1764.3125 79.874413 1889.515625 82.065811 9126.699219 83.186836 1583.646362 86.096992 1898.014038 88.03994 3219.488281 90.775253 1599.502197 91.054588 1733.080322 92.553574 6727.805176 100.076248 10357.129883 105.070381 2863.391602 110.060173 2475.744629 118.086372 5662.587891 120.225616 1730.374756 127.11338 1686.079346 127.131073 2714.071777 128.061844 3164.281738 128.070724 39872.023438 130.552216 1953.296265 131.034134 10871.425781 131.114487 1838.418213 136.050415 2125.841553 142.086212 2351.058594 146.081131 95300.46875 146.093002 2704.792969 160.075897 9530.548828 160.096786 18466.052734 160.112274 5854.35498 161.07547 1622.787354 164.091782 11688.492188 178.123047 3269.848633 186.168564 4530.15918 188.072662 3815.165527 188.091965 5868.61377 188.1241 12475.260742 188.173187 7846.368652 206.081375 17931.583984 206.102081 28405.152344 206.119461 4618.304199 206.135986 3593.374268 206.183762 25317.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016350098 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)3-9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=YMZOKQHCJMDLJV-MSZQBOFLSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350098 SCANS=7071 52.219509 1673.734009 52.748219 1487.965088 54.873631 1695.099609 56.050289 3423.48291 57.478439 1630.261108 58.066029 12029.844727 59.049858 2260.302002 66.009613 1677.839966 68.050278 20292.650391 68.135582 1710.596802 72.081673 10370.632812 74.060806 1908.47998 80.050056 4541.282715 82.065781 58275.257812 84.081551 2662.417969 86.060509 3725.576904 88.039909 18086.726562 91.054947 3326.236328 92.552353 4213.18457 100.076141 58260.632812 102.055458 2993.687988 110.060318 12855.060547 112.076157 4189.710938 118.086563 26207.349609 123.196388 1797.986084 124.623848 2254.205078 128.070709 220190.234375 130.050476 2155.263184 130.069 3260.706543 130.085403 2073.35376 131.033981 61692.15625 142.086197 8406.036133 146.081131 541930.4375 160.079422 8457.09082 160.096756 100381.703125 160.13205 2907.986816 163.083359 2087.833496 164.09166 63229.070312 165.129593 2093.26709 178.122787 5896.492676 188.074493 4396.708496 188.091629 34975.058594 188.109726 7316.861816 188.127472 4835.036621 196.02449 2559.904297 196.803162 1961.019531 206.045059 2059.343018 206.08519 7208.987793 206.102158 167018.875 206.118271 11464.855469 206.139557 7211.655762 206.190231 2941.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016350099 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)3-9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=YMZOKQHCJMDLJV-MSZQBOFLSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350099 SCANS=7072 54.043049 8152.913574 55.51646 8783.511719 56.050331 31610.957031 58.06609 54806.453125 59.050079 19354.851562 59.62698 9633.331055 60.045311 16637.810547 68.050262 139263.765625 72.081619 67104.625 74.060661 16525.306641 80.050056 28522.085938 82.065788 380009.71875 86.06073 18767.634766 88.03997 88558.132812 92.548157 12692.974609 92.553558 30852.025391 100.076134 424121.8125 101.060173 46813.488281 102.055412 13507.967773 103.039253 12107.588867 110.060364 75620.328125 113.749657 10363.047852 118.086517 160348.3125 128.070724 1487363.25 131.033981 424231.53125 135.918243 9866.483398 137.79126 12359.581055 142.085983 58926.09375 146.081131 3363781.75 146.104279 16586.835938 160.096756 659281.0625 160.936295 10540.178711 164.091614 372035.625 188.091705 216832.40625 188.109055 8084.716309 206.102295 1094783.75 220.469788 11345.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016350100 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)3-9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=YMZOKQHCJMDLJV-MSZQBOFLSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350100 SCANS=7073 58.066029 11007.628906 60.045399 2133.109619 68.05024 15330.282227 72.081627 5380.570312 74.060669 3501.395264 82.065781 50063.335938 84.081367 3125.68457 86.060677 2811.059082 88.039864 14911.441406 91.054764 4096.231445 92.552788 2279.56958 100.076141 51856.214844 102.055634 3042.772217 110.060349 8942.566406 118.086647 18649.179688 120.639877 2084.750244 120.966339 26739.386719 128.070694 166486.359375 128.721649 1868.508545 130.06868 2599.212646 130.086655 3120.421631 131.033966 48938.242188 142.08606 4809.813477 142.12262 3826.130859 144.102127 2751.332275 146.081116 411285.53125 160.077423 4205.430176 160.096817 83025.765625 160.109909 2635.555664 160.133255 5852.228027 164.00853 6139.27002 164.09166 50377.984375 165.011765 6173.011719 167.115753 9138.084961 178.122025 4571.88916 188.091675 28078.123047 188.10968 5403.317383 188.12767 7506.021484 206.085663 3128.459229 206.102158 131666.46875 206.117813 7310.013672 206.13945 12406.793945 206.190887 4183.075195 206.212387 5736.331543 END IONS BEGIN IONS TITLE=CCMSLIB00016350101 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)3-9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=YMZOKQHCJMDLJV-MSZQBOFLSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350101 SCANS=7074 56.050362 4727.432129 58.066101 10947.942383 59.050041 1610.649536 60.045132 2029.007935 68.050278 19011.318359 72.08149 8994.393555 80.04995 2423.290283 82.065773 61498.320312 84.081192 2087.181885 86.060707 4183.109375 88.039833 13181.625 92.550079 6653.808594 100.076111 59678.277344 102.055153 2427.731445 104.993156 2787.051514 110.060204 12817.50293 114.887932 1967.689331 118.086533 21251.064453 128.070694 212934.828125 131.033936 59033.332031 142.086227 6672.879883 146.081131 486206.96875 146.105209 2678.852295 160.096756 86858.632812 160.108414 1653.370483 164.091736 55108.851562 167.115417 67771.820312 178.122345 2743.509033 188.091522 31447.294922 188.108429 3952.439209 188.127228 2130.726074 206.080475 7115.288574 206.102173 150365.0 206.118225 4930.23584 206.141525 11572.211914 227.569443 2429.505127 END IONS BEGIN IONS TITLE=CCMSLIB00016350102 PEPMASS=228.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)3-9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=YMZOKQHCJMDLJV-MSZQBOFLSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350102 SCANS=7075 64.687042 11405.475586 71.208817 14297.782227 71.263977 12012.551758 79.801201 12468.168945 83.011063 46125.597656 84.081444 56640.984375 90.977257 58507.492188 91.980759 24541.769531 92.549202 20187.611328 92.554039 18173.455078 102.091881 110129.945312 115.162018 12713.541016 124.073479 52041.359375 126.091713 24141.949219 136.0728 27932.925781 140.068085 99781.046875 148.07309 46660.804688 168.063065 576009.5625 180.062912 321493.40625 192.063202 37266.28125 210.073547 2293250.75 228.083984 1486257.25 228.169769 16556.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016350103 PEPMASS=208.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C13H21NO/c1-11(15)10-14-13(2,3)9-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3 INCHIAUX=QHESLVVDHLELBB-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350103 SCANS=7076 52.042061 3107.702393 56.31506 2333.200684 57.698891 2307.811523 65.273918 2603.355225 69.070602 11545.907227 72.081497 5310.991699 77.639969 2654.522461 79.054863 5986.214355 80.889076 2779.241699 85.101753 11294.483398 86.097008 4309.446777 90.092361 4141.050293 91.05481 36077.597656 92.548759 3738.85791 92.553711 7100.617676 101.800491 2989.647217 104.107407 16323.024414 105.07029 586325.9375 117.131172 2811.740234 119.085693 12257.275391 120.080803 7830.225098 122.096626 134575.9375 122.1036 2229.260742 123.067909 3717.480469 124.075844 94153.046875 131.085312 8917.462891 133.101166 4926.486328 135.116867 11444.324219 137.083984 4185.975098 148.07959 7240.15332 148.112 449449.40625 150.091461 5950.558105 151.099426 16500.216797 162.092896 3207.888672 163.074844 6928.121094 173.132431 12716.586914 190.14119 6405.129883 190.158844 127576.03125 191.142319 4215.571777 208.099258 5574.282715 208.116669 6254.196289 208.135574 24362.755859 208.169525 1889118.0 208.200958 11840.841797 208.210464 14834.658203 END IONS BEGIN IONS TITLE=CCMSLIB00016350104 PEPMASS=208.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C13H21NO/c1-11(15)10-14-13(2,3)9-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3 INCHIAUX=QHESLVVDHLELBB-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:4836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350104 SCANS=7077 54.976028 1527.763184 92.54998 2546.765381 92.717087 1717.02417 103.134331 1750.503784 105.070183 6687.17334 126.408119 1894.804077 137.083633 3759.34668 148.078659 2257.595947 148.11171 4702.794434 151.257202 1818.2146 160.111282 5353.30127 162.094299 5053.254883 178.121964 3164.648682 190.086914 5005.181152 190.12236 4806.851562 208.097061 14252.832031 208.117554 1584.395386 208.13356 8872.616211 208.17012 15813.077148 211.856445 2183.042236 END IONS BEGIN IONS TITLE=CCMSLIB00016350105 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO2/c1-9(13)7-12-8-11(14)10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=MDKJCCAMUWILNV-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350105 SCANS=7078 50.449959 104726.242188 69.962479 132511.5 82.607407 159849.1875 83.828194 143350.5625 91.054543 1023881.0 92.547813 143895.953125 92.553177 276955.1875 93.6381 132180.828125 100.887207 144054.015625 101.090073 163226.796875 103.054604 210746.375 105.070236 8125429.0 117.07 204396.203125 118.065353 3863003.25 119.073547 179109.375 120.080872 1104264.375 128.062057 922034.5 130.065231 691824.125 131.072723 1019720.75 131.085815 441034.84375 132.080566 498923.3125 142.826859 169605.421875 143.085464 2173417.75 158.096024 378595.25 160.083984 359712.5 160.112 50872224.0 178.122513 54003776.0 178.15448 386006.59375 196.115158 251805.984375 196.133118 5641383.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350106 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO2/c1-9(13)7-12-8-11(14)10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=MDKJCCAMUWILNV-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350106 SCANS=7079 63.53931 198729.46875 68.05011 261496.25 68.955093 197305.75 70.696449 221665.171875 78.663971 212223.265625 79.555161 248940.65625 85.044273 215962.421875 91.054764 1547706.625 92.549583 422638.21875 92.554367 320123.4375 100.222397 230300.6875 103.054718 569151.5 104.281441 263009.9375 105.07029 13582904.0 105.07576 200879.46875 110.079422 257447.09375 112.182022 238354.40625 115.054237 264304.25 117.07048 499467.9375 118.065407 6188252.0 119.07312 486258.53125 120.080879 1271374.0 128.061905 1722901.375 130.065323 1052133.0 131.073059 1519813.375 131.085342 901177.5625 132.080917 718191.1875 142.048386 256455.390625 143.085495 3193965.5 145.088516 413494.4375 158.09671 503611.96875 160.112015 83595240.0 178.122559 85009008.0 178.154541 514554.3125 188.819626 249424.25 196.133194 7984500.0 196.146942 170019.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016350107 PEPMASS=200.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCOP(=O)(O)O INCHI=InChI=1S/C5H14NO5P/c1-5(7)4-6-2-3-11-12(8,9)10/h5-7H,2-4H2,1H3,(H2,8,9,10) INCHIAUX=IXPQFENFKMUOBL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350107 SCANS=7080 79.296066 2230.718262 84.081421 44098.738281 90.97715 34350.523438 92.552223 2989.401611 102.091782 360393.84375 104.578423 1710.99707 115.631187 1718.176392 139.602737 1887.2146 142.488571 2232.416992 150.42984 1589.608521 153.966873 2263.907715 154.139114 2152.618408 158.972229 2162.046875 159.157745 4373.81543 172.113876 30719.457031 172.148895 2526.837402 176.983215 4799.369141 182.057648 3180.230225 200.051544 1835.736816 200.068222 54160.789062 200.087463 4176.383301 200.109222 7864.672852 200.128082 4347.999023 200.180786 2625.038818 200.199127 2223.430908 200.237595 8332.891602 END IONS BEGIN IONS TITLE=CCMSLIB00016350108 PEPMASS=222.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCOP(=O)(O)O INCHI=InChI=1S/C5H14NO5P/c1-5(7)4-6-2-3-11-12(8,9)10/h5-7H,2-4H2,1H3,(H2,8,9,10) INCHIAUX=IXPQFENFKMUOBL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:1748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350108 SCANS=7081 62.125019 2625.074707 64.473198 2793.296631 64.66291 2887.765381 65.535011 3016.47168 71.214043 2735.063965 71.982903 22202.042969 82.065567 6540.151367 83.043037 3141.267822 83.069054 5698.590332 84.081383 18870.115234 86.01535 25248.673828 90.977203 53199.816406 94.144943 3313.296631 100.076202 9879.713867 101.079391 11430.446289 102.091751 208737.375 102.098663 6796.873047 112.112259 7544.465332 113.925919 3082.344971 118.151207 3162.437256 120.966301 238279.6875 120.975212 7945.671387 121.433907 3184.351807 124.07341 575549.75 128.070465 10436.511719 129.07399 22129.865234 138.976578 8550.963867 142.083969 8983.240234 147.084824 3607.330811 150.091171 40109.578125 163.058258 9687.457031 164.106888 17637.347656 187.115311 12565.742188 204.142227 9384.870117 205.068573 32593.556641 222.027817 4989.191895 222.050034 165525.703125 222.066681 5756.020996 222.112366 11502.691406 222.151077 80872.03125 227.503006 4005.498291 END IONS BEGIN IONS TITLE=CCMSLIB00016350109 PEPMASS=244.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO7P/c1-4(8)2-7-5(6(9)10)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1 INCHIAUX=GCTDWCVFLYBUNN-AKGZTFGVSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350109 SCANS=7082 55.05526 12380.944336 56.050339 75871.070312 58.065868 33045.816406 59.049919 51932.839844 68.050262 472680.1875 72.081512 54977.652344 74.060768 33053.574219 80.050179 81341.992188 82.065788 647127.0 82.07058 36532.792969 84.081497 35428.800781 86.060493 61537.949219 88.039902 61139.207031 89.687134 16323.985352 92.54789 37440.242188 92.554268 61518.636719 100.076141 413917.78125 102.055153 14126.381836 110.060364 206593.140625 115.366203 17170.701172 128.070663 3025860.5 142.948807 27419.490234 146.049896 31202.669922 146.057251 88381.9375 146.062042 78595.835938 146.081116 13813860.0 146.100479 67145.445312 146.105362 105986.023438 180.13028 17501.171875 198.052948 38894.019531 226.046783 20168.949219 244.057892 1083293.25 251.59314 18499.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016350110 PEPMASS=266.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO7P/c1-4(8)2-7-5(6(9)10)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1 INCHIAUX=GCTDWCVFLYBUNN-AKGZTFGVSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350110 SCANS=7083 51.61755 1687.529663 55.11692 1499.490234 57.279598 1574.924927 73.608253 1775.553345 92.549553 4310.92041 92.554657 2330.094971 102.091797 4755.04541 102.170631 2010.072998 114.611977 2001.604492 117.152969 1888.790161 120.966301 113431.96875 120.975327 2922.728027 124.073471 27943.519531 128.071167 4052.150391 138.976685 2441.396729 140.068039 37119.699219 146.081253 23150.349609 164.930466 3883.197754 166.644791 2081.410156 168.063034 352230.03125 168.080399 5401.040527 168.085419 4594.539062 186.072952 5859.369629 266.039673 78853.3125 266.174164 2610.178223 END IONS BEGIN IONS TITLE=CCMSLIB00016350111 PEPMASS=258.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H16NO7P/c1-4(9)3-8-6(7(10)11)5(2)15-16(12,13)14/h4-6,8-9H,3H2,1-2H3,(H,10,11)(H2,12,13,14)/t4?,5-,6+/m1/s1 INCHIAUX=BNFWDOTZGLKLRN-UVCATTPVSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350111 SCANS=7084 50.989311 151199.515625 52.083038 111397.0625 55.83046 120750.609375 56.0504 1099160.875 58.065842 519594.65625 59.04995 301813.125 62.273548 133209.015625 64.445992 135396.375 70.065903 1248404.875 79.525383 128877.023438 81.070511 264944.6875 86.060738 321612.25 92.550797 292408.6875 96.08123 2349054.0 98.096878 983949.4375 102.055107 344269.96875 114.091667 15675490.0 114.097649 248305.53125 114.100143 361494.4375 116.070831 371224.8125 142.086258 10584530.0 145.474625 170292.25 160.069931 359688.59375 160.075439 322352.4375 160.096756 71198240.0 160.124252 428641.8125 162.139465 158371.3125 228.23111 149054.703125 258.073334 2978519.0 271.849152 149719.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350112 PEPMASS=280.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H16NO7P/c1-4(9)3-8-6(7(10)11)5(2)15-16(12,13)14/h4-6,8-9H,3H2,1-2H3,(H,10,11)(H2,12,13,14)/t4?,5-,6+/m1/s1 INCHIAUX=BNFWDOTZGLKLRN-UVCATTPVSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350112 SCANS=7085 50.92564 1510.444214 54.91922 1735.40979 59.667259 1583.009277 60.767941 2215.826416 61.34631 1850.98584 90.189217 1770.19165 92.553619 4571.942871 106.512558 1957.860352 114.091614 5130.51123 119.621964 1939.782104 120.966461 15471.761719 136.186325 1971.65979 138.088409 4739.620117 142.085876 2263.815186 148.075424 4406.335449 149.079132 7122.348633 154.083923 13462.116211 160.076401 2782.60791 160.096542 19720.050781 162.054306 5133.994141 163.058105 7068.967773 164.06781 4218.699707 171.202347 1984.952026 172.95192 2232.335205 182.07872 270306.4375 204.065903 9113.801758 205.068695 25702.851562 215.843796 2243.54126 220.568863 1877.656494 233.962936 3987.317139 235.978638 3226.414795 267.201477 2233.018799 280.055389 71397.046875 280.136475 4846.511719 280.195007 2084.87207 END IONS BEGIN IONS TITLE=CCMSLIB00016350113 PEPMASS=320.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C12H18NO7P/c1-8(14)7-13-11(12(15)16)6-9-2-4-10(5-3-9)20-21(17,18)19/h2-5,8,11,13-14H,6-7H2,1H3,(H,15,16)(H2,17,18,19)/t8?,11-/m0/s1 INCHIAUX=VSTNDAJQBVNNQW-LYNSQETBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch3_P7_C8.mzML:scan:2892 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350113 SCANS=7086 55.089321 2049.418701 55.390949 2364.648682 58.06599 4230.475098 61.394211 1807.021973 66.8274 2116.479736 71.667549 1857.229248 80.77739 1915.015137 92.551903 4720.703613 118.065102 3494.735107 125.824493 2339.168945 156.228897 2341.181396 158.096191 4089.175293 159.080994 3729.023926 172.952087 17756.445312 175.016663 2254.014893 176.106689 28734.607422 187.015274 7798.330078 190.962097 11155.140625 199.015274 52442.640625 201.031219 35368.4375 203.011307 6419.403809 211.999252 4032.390381 214.025146 2503.348389 216.041962 57658.210938 217.026245 13852.101562 222.112427 2522.068604 227.009933 5304.88916 227.04631 7511.600098 239.046814 7084.787598 245.021133 6512.32373 255.988892 8146.033691 256.072998 281095.375 274.001984 12455.5625 274.083618 175274.546875 302.078522 190641.78125 302.105438 4514.877441 307.896698 2252.491455 320.08902 112234.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016350114 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-3-7-11-8(10(14)15)5-4-6-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=GCNLHQJPVJABSA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350114 SCANS=7087 50.031441 3610.812988 51.51387 3076.433105 54.410011 3432.475342 54.53381 13623.699219 55.018978 27446.683594 55.055161 4151.466797 56.048111 8408.913086 56.0508 15713.033203 57.070679 29811.714844 70.065849 23184.466797 71.049873 6439.207031 72.081551 4701.547852 74.094223 3287.493164 74.097229 36268.1875 84.081398 36117.046875 92.552742 10055.609375 98.060471 830828.25 98.073914 6453.978027 99.044312 58680.414062 100.112823 7588.364258 101.115669 4488.842285 102.055153 4513.639648 112.075974 403964.0 112.104393 9304.776367 112.11235 289698.53125 114.127991 14481.71582 116.07074 103623.664062 117.055283 4861.256348 125.765106 4227.299805 126.054718 5718.922852 126.128258 20401.933594 127.038368 4937.975098 130.085846 24229.945312 135.833115 3959.204834 144.06546 924933.125 144.102478 5140.728516 145.04953 51939.601562 147.157791 4846.513672 154.122513 1047628.5 156.101608 28033.46875 158.11673 11783.513672 159.369247 4325.361816 162.075653 20447.044922 172.084793 7320.925781 172.09343 14159.704102 172.102173 40276.058594 172.108276 29443.794922 172.133026 6212302.5 172.157227 35237.875 172.163803 49842.53125 172.190384 8195.717773 177.131683 5398.324219 186.42128 4008.427979 200.12793 1823322.625 200.158295 13821.243164 200.165436 14970.537109 201.202911 4771.010254 216.995773 3900.287354 218.045471 5492.566406 218.083084 114957.515625 218.103256 26202.117188 218.138504 6369439.5 218.154633 130666.960938 218.172272 42550.566406 218.182541 46263.839844 218.194565 14907.878906 218.230209 15128.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016350115 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C13H21NO2/c1-3-4-8-14-9-7-11-5-6-12(15)13(10-11)16-2/h5-6,10,14-15H,3-4,7-9H2,1-2H3 INCHIAUX=ZTOANNIBMHKOBB-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350115 SCANS=7088 58.65308 17202.970703 59.428379 16502.734375 64.596458 19775.847656 68.218719 17972.925781 72.162682 19636.119141 72.922043 18318.640625 74.097168 31856.603516 86.097069 215950.703125 87.178108 24044.953125 91.054718 439579.28125 92.54969 34011.511719 92.55452 20833.988281 92.674583 19646.318359 95.049667 231769.625 111.606133 20170.123047 119.049271 1080198.25 123.080307 90163.289062 136.051544 139316.3125 137.059464 119341.257812 139.074966 29081.199219 151.049927 150874.25 151.055298 122117.789062 151.075256 23222788.0 151.095551 128777.492188 151.100601 175960.546875 151.107574 50698.277344 151.122971 30428.992188 224.164215 6409655.0 224.210068 67694.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016350116 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C13H21NO2/c1-3-4-8-14-9-7-11-5-6-12(15)13(10-11)16-2/h5-6,10,14-15H,3-4,7-9H2,1-2H3 INCHIAUX=ZTOANNIBMHKOBB-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350116 SCANS=7089 54.724659 206554.109375 56.04044 264350.46875 69.380569 196224.171875 72.871887 224096.78125 74.097122 992900.0 77.039482 403706.34375 79.055183 235640.015625 80.628418 228665.71875 86.097023 4402442.0 87.424316 222364.0 91.049042 567989.9375 91.054741 11017749.0 92.549316 830137.3125 95.049637 6446552.5 107.049011 308715.625 119.049316 25633262.0 123.080299 2248139.0 136.051773 3457593.75 137.059601 3090620.75 139.075333 797892.0625 142.159531 260813.1875 151.014343 354890.34375 151.028259 522167.25 151.042786 1200449.0 151.04985 3570023.75 151.055649 2764534.5 151.075287 485830368.0 151.095566 2584046.25 151.100632 3070434.5 151.130127 531900.25 224.118881 890622.625 224.164261 117596336.0 224.210098 1206818.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350117 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H18N2O3/c1-2-3-8-14-11-6-4-10(5-7-11)13(18)15-9-12(16)17/h4-7,14H,2-3,8-9H2,1H3,(H,15,18)(H,16,17) INCHIAUX=WNLAFTOFWNKTQM-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350117 SCANS=7090 57.070759 81785.9375 59.528198 7045.88916 65.039497 10923.889648 74.807518 8307.859375 92.050072 45835.941406 92.552559 31828.90625 94.065613 165514.34375 105.058472 29659.042969 105.070259 84506.976562 106.073517 78534.734375 120.044579 2227158.5 120.081017 61221.917969 121.084091 57671.875 128.143402 14590.219727 128.560349 10961.154297 129.146835 13606.563477 134.096786 12823.665039 135.099579 27399.007812 146.154449 14303.048828 147.157471 19836.570312 148.11113 55074.464844 149.071106 34267.972656 149.115402 28649.253906 150.078918 16497.179688 150.127914 51399.4375 151.08696 20968.699219 162.127625 41553.039062 165.94693 10852.125 174.991852 12698.019531 176.048172 20772.998047 176.065552 44522.660156 176.07515 149715.984375 176.081512 129055.34375 176.106934 21511698.0 176.131561 94286.15625 176.139374 168774.609375 176.146896 44960.066406 176.157288 25781.083984 176.174774 17793.945312 177.146957 93720.171875 190.159744 26378.261719 191.16217 120285.40625 195.076492 681025.875 205.134872 11586.405273 210.148056 12219.333984 214.642563 21053.986328 233.209091 1265991.5 251.138733 2375492.75 251.180206 18023.253906 251.19664 12150.323242 251.219635 809343.1875 251.257782 14191.267578 253.470383 9356.162109 END IONS BEGIN IONS TITLE=CCMSLIB00016350118 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H18N2O3/c1-2-3-8-14-11-6-4-10(5-7-11)13(18)15-9-12(16)17/h4-7,14H,2-3,8-9H2,1H3,(H,15,18)(H,16,17) INCHIAUX=WNLAFTOFWNKTQM-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350118 SCANS=7091 55.169708 13831.447266 55.86393 14025.640625 57.070641 193268.703125 65.039726 66757.859375 76.031464 23364.46875 79.054749 24246.394531 85.878922 15010.041992 91.042618 44312.949219 91.054626 21779.148438 92.049797 351418.3125 92.550217 121253.085938 92.556282 41911.941406 93.057678 19816.025391 94.065613 347541.90625 104.050453 26782.761719 105.057266 240242.984375 106.065628 138255.390625 110.059898 48390.296875 118.065651 44578.492188 119.037201 52662.773438 119.072212 34571.5625 120.044487 5478915.5 133.053482 23457.476562 133.089218 51007.417969 137.048294 24686.990234 147.103104 26081.390625 148.111435 192309.265625 149.071075 73654.25 150.078827 36486.503906 150.127716 137073.96875 151.074677 29956.84375 151.087524 29203.923828 164.089462 28531.953125 166.12355 29550.21875 175.10022 28167.900391 176.047684 125223.75 176.056244 187062.078125 176.065582 267059.4375 176.075027 789637.25 176.081467 806857.375 176.106812 120703944.0 176.131607 551983.8125 176.13887 889637.1875 176.148071 283158.21875 176.15683 121799.929688 176.166779 52033.28125 176.175003 121523.3125 176.183701 29908.455078 195.07637 1480110.75 208.078842 36601.410156 233.127213 46503.386719 233.208664 67474.90625 251.138519 4074908.0 251.221619 35748.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016350119 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C13H18N2O3/c1-2-3-8-14-11-6-4-10(5-7-11)13(18)15-9-12(16)17/h4-7,14H,2-3,8-9H2,1H3,(H,15,18)(H,16,17) INCHIAUX=WNLAFTOFWNKTQM-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:2509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350119 SCANS=7092 51.384811 1497.372559 51.57531 1639.9375 57.898041 1693.957275 59.13591 1595.126343 71.643959 1728.775146 72.349632 1876.251465 82.278961 1878.394531 87.722862 1640.30835 92.551804 6931.640625 102.707077 1921.0896 120.044777 11020.47168 144.871262 2270.436523 145.133209 3395.512207 151.074814 2426.451416 176.106796 99606.265625 177.146027 3920.593262 177.879471 1781.493652 190.753845 1930.502563 191.162231 2785.172119 195.077484 3211.566162 210.149033 2133.042725 233.209061 44993.917969 251.139236 16340.990234 251.178009 3098.381592 251.219376 41398.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350120 PEPMASS=277.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C15H20N2O3/c1-2-3-6-16-14(15(19)20)7-10-9-17-13-5-4-11(18)8-12(10)13/h4-5,8-9,14,16-18H,2-3,6-7H2,1H3,(H,19,20)/t14-/m0/s1 INCHIAUX=OJPQICWLAKYBOV-AWEZNQCLSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350120 SCANS=7093 51.015701 441553.125 52.448971 210767.265625 57.070759 873091.5625 60.045151 432106.875 60.686771 303226.71875 74.023918 374945.71875 74.976929 264887.3125 84.081261 495305.71875 88.039848 7223796.0 90.968117 254330.171875 92.550903 1268206.75 102.118393 294703.1875 105.310783 274510.625 115.054024 493307.34375 120.0811 421345.15625 130.065704 622562.375 130.086243 39557844.0 132.080856 818161.5 133.052139 585356.0 134.060028 6604122.0 146.060074 638400.6875 148.043945 377504.1875 148.05098 1105683.625 148.056 619580.125 148.075531 157626832.0 148.099869 1265217.5 151.572983 351110.8125 158.059998 2578490.25 159.067612 902428.0 160.039444 613895.0 160.0755 18636514.0 162.054749 75443424.0 176.070267 434771.4375 184.132965 412142.28125 185.13623 373012.21875 186.05481 6418694.5 186.138077 857524.625 204.025253 1385764.375 204.065338 223928880.0 204.105225 1328856.75 204.115768 458693.03125 204.150192 506253.53125 231.148575 4328795.5 257.671173 300930.59375 277.154266 51642968.0 277.23703 1388699.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350121 PEPMASS=299.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C15H20N2O3/c1-2-3-6-16-14(15(19)20)7-10-9-17-13-5-4-11(18)8-12(10)13/h4-5,8-9,14,16-18H,2-3,6-7H2,1H3,(H,19,20)/t14-/m0/s1 INCHIAUX=OJPQICWLAKYBOV-AWEZNQCLSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350121 SCANS=7094 51.82391 11186.711914 69.249901 9370.332031 74.64621 10114.682617 75.591583 9297.357422 76.964577 11434.446289 91.87603 9970.362305 92.549141 49307.078125 92.555428 19602.923828 96.078712 40460.808594 100.112503 15645.713867 108.078629 345065.4375 123.940514 10282.995117 152.035294 18127.019531 152.068069 4860061.0 152.093399 34483.398438 157.17807 12260.760742 166.083282 17229.314453 170.079208 24555.167969 172.167068 12162.44043 193.095413 16377.043945 193.921906 11533.425781 198.052322 620400.625 226.047104 658128.375 253.132324 19775.525391 255.146133 14025.663086 281.126251 41927.9375 281.209625 14715.856445 299.136078 4506003.5 299.208069 36410.933594 299.223755 21111.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016350122 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-2-3-8-11-9-6-4-5-7-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=PEYYJYSHUJUYFE-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350122 SCANS=7095 51.433411 122972.398438 55.05534 291432.15625 57.070751 1205909.375 58.243462 125310.695312 69.066803 235227.421875 69.070641 8760348.0 69.07354 183474.953125 72.081543 978405.625 73.065498 1759236.25 74.097153 4934276.5 77.349297 135565.265625 77.483749 140419.046875 79.05484 1113264.625 81.070259 157876.515625 86.097168 475687.8125 92.552628 441284.15625 94.819061 147934.578125 96.081306 721326.125 97.065201 3895184.75 114.091583 17932324.0 114.099907 311590.09375 115.0756 3556019.25 124.111618 229944.28125 128.106964 478418.0625 129.110001 228017.09375 132.102097 911764.9375 142.159637 781393.5 146.137009 317752.625 152.143295 3314876.0 170.123703 341936.71875 170.153763 59044844.0 186.917175 171160.15625 188.09964 337716.875 188.128723 1592960.5 188.136795 1032684.6875 188.164337 276138848.0 188.192062 1654419.125 188.199539 1942590.625 188.209991 766570.1875 188.239349 307506.375 202.332336 165032.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016350123 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-2-3-8-11-9-6-4-5-7-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=PEYYJYSHUJUYFE-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350123 SCANS=7096 52.203751 181529.5 54.689442 195956.703125 55.055328 436301.3125 57.070671 1832307.0 64.346603 212890.5625 69.066803 545408.3125 69.070633 16189660.0 72.081413 1677508.375 73.065483 3079295.25 74.097137 8441888.0 74.100723 136659.125 79.054962 1895837.375 81.070503 460174.34375 86.097054 680305.5625 92.548798 328148.21875 92.554062 486590.40625 96.081306 1442536.5 97.065208 6627016.0 114.091568 29871060.0 115.075592 6452419.0 128.106857 837112.9375 129.110916 299136.71875 132.101837 1465355.625 142.158966 710437.625 146.137329 323237.03125 152.14328 5118847.5 170.123718 582275.125 170.153748 96101096.0 188.118942 1071853.0 188.12854 3056794.5 188.164322 431476704.0 188.199432 2420535.5 188.230103 424601.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016350124 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-4-8-13-9-6-5-7-11(12(16)17)14-10(2)15/h11,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=HAEAIUZFNYZTAP-NSHDSACASA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350124 SCANS=7097 50.78257 101406.890625 50.792999 124066.5 52.615089 110565.585938 56.05056 170880.59375 60.04517 521115.34375 61.295368 538682.25 61.297958 115563.984375 66.278778 118271.867188 67.055054 198848.328125 69.070557 160195.375 72.045052 207281.421875 74.024406 155866.4375 74.097267 922397.4375 75.534363 112887.140625 80.19075 137435.296875 84.081383 30176508.0 84.085289 530725.4375 85.065514 1202324.125 86.097023 1627019.125 92.549797 404231.28125 98.096931 479173.09375 102.091621 547176.75 112.075912 285145.8125 112.112053 127436.125 113.060318 146207.15625 126.09137 6450823.5 126.100739 283832.4375 126.127693 1159087.875 128.106781 727244.8125 128.581512 149675.390625 129.102295 519096.46875 130.086258 24101864.0 136.074799 142293.65625 140.14325 35219692.0 142.159042 2358689.75 154.08609 887559.1875 157.135208 181643.765625 157.169937 1566064.375 158.153793 5466783.5 167.154053 527786.6875 168.137985 1425447.875 172.096695 3728929.0 185.164688 29217324.0 186.148605 555013.875 199.180359 322739.03125 201.196381 731927.4375 203.175278 26280924.0 209.164505 2458358.25 227.174591 1127743.625 243.927536 147191.625 245.132751 1289204.0 245.185699 205629104.0 245.227417 4466634.5 245.253799 443305.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350125 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-4-8-13-9-6-5-7-11(12(16)17)14-10(2)15/h11,13H,3-9H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=HAEAIUZFNYZTAP-NSHDSACASA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350125 SCANS=7098 50.386639 496474.40625 60.045101 1108047.125 61.295528 1053725.75 61.298321 578154.9375 64.104279 633269.4375 67.00145 504290.34375 67.055237 835250.25 69.070847 759144.3125 74.097076 2972802.0 84.081337 98976056.0 85.065163 3581478.0 86.097061 4820963.0 88.377808 567777.25 92.553078 3256983.75 98.09697 967647.0 102.091682 1673170.25 112.075974 1112086.375 112.113541 696997.875 115.763077 582467.5625 122.663834 643082.875 126.091347 18976108.0 126.100693 919464.3125 126.127533 4297302.0 128.106918 2394428.75 129.102097 2377186.25 130.086227 74926768.0 139.147278 772822.875 140.1203 803779.3125 140.143188 116482032.0 142.15918 8338273.0 151.927124 669980.25 154.086014 2513590.25 154.476318 601089.4375 157.169556 5162043.0 158.153778 16945262.0 167.154236 1677098.375 168.138336 4460327.0 172.096542 12434690.0 185.164627 96032704.0 186.148422 2063366.0 189.123413 687827.1875 197.162003 746620.5 199.17923 728857.5625 201.195602 2621936.25 203.175186 81386872.0 209.163971 7128177.5 227.175125 3380252.75 245.132767 4170655.0 245.185562 636751040.0 245.22699 4809508.0 245.237427 5015899.5 245.252396 1620457.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350126 PEPMASS=192.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C13H21N/c1-3-4-10-14-12(2)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3 INCHIAUX=VIAVBPFRYASSKF-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350126 SCANS=7099 51.02404 3097.075195 54.131748 2408.845703 57.070721 12875.706055 64.725327 3441.404785 65.039558 6562.565918 74.090988 3395.753174 74.097153 199318.234375 74.100388 2812.085693 76.51149 3026.86499 77.039467 3400.088135 91.039818 5010.508301 91.042709 13935.246094 91.054749 2290244.75 91.064018 11109.333008 91.066681 14221.259766 92.551949 20486.326172 100.112648 21785.25 105.070419 11085.175781 108.904541 9676.263672 119.06797 13100.987305 119.071648 11230.328125 119.085693 1914408.0 119.103302 14843.12207 120.144623 2819.725586 132.080444 4160.98877 142.919281 2986.267334 149.930954 5371.057129 162.127457 9998.283203 192.138046 23086.035156 192.145233 13965.844727 192.174591 2728698.0 192.203629 16501.904297 192.210846 20295.824219 192.586334 3244.505615 END IONS BEGIN IONS TITLE=CCMSLIB00016350127 PEPMASS=192.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C13H21N/c1-3-4-10-14-12(2)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3 INCHIAUX=VIAVBPFRYASSKF-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350127 SCANS=7100 52.64257 1425.750122 57.07061 1942.638916 58.065941 1446.800781 72.336243 1735.758667 74.097031 11804.368164 91.054733 247123.59375 91.059647 4388.811035 92.548264 3903.655762 92.554283 5220.650879 100.112411 36178.109375 105.070213 123315.90625 105.075974 1438.766602 117.187843 1797.208984 119.08567 121657.476562 120.081146 2226.80127 130.159073 6185.546875 133.791672 2304.273926 135.13533 1800.705322 136.088547 4097.762207 136.111633 2373.755859 146.667984 1844.21521 157.75853 1782.307983 162.127472 17820.1875 174.127563 2790.196289 192.153687 32241.566406 192.174561 772267.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016350128 PEPMASS=192.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C13H21N/c1-3-4-10-14-12(2)11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3 INCHIAUX=VIAVBPFRYASSKF-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350128 SCANS=7101 57.070709 53600.234375 57.747059 17594.574219 59.10347 16151.524414 61.832069 18109.535156 63.023731 17906.882812 69.82177 19208.205078 70.759193 19381.355469 74.097153 973684.75 91.054764 10927833.0 91.066681 70110.078125 92.553337 72685.96875 100.112427 144017.671875 105.07019 96275.390625 105.102402 21474.623047 119.085701 8738065.0 132.08046 19268.140625 132.214432 20815.107422 162.127472 28457.779297 174.126663 32682.728516 176.242355 22086.666016 192.138458 98471.109375 192.174622 12042103.0 192.203491 62028.0625 192.210846 91384.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016350129 PEPMASS=297.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H24N4O3/c1-3-4-6-15-7-5-13(19)17-12(14(20)21)8-11-9-16-10-18(11)2/h9-10,12,15H,3-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=VZTGXGRSCMYTKG-LBPRGKRZSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350129 SCANS=7102 52.600269 4549.902344 53.02504 12975.269531 57.07082 6561.836426 58.066002 8709.558594 68.050323 12312.117188 74.29644 19758.158203 78.811234 4872.316406 81.045982 6796.088867 83.061043 25277.035156 83.105026 5374.294434 86.096977 757533.0 89.077133 6002.967285 90.97699 18517.431641 92.551292 6775.924805 92.981773 5819.790527 95.060478 36446.78125 96.062378 8164.087402 96.068489 176987.03125 97.076492 37772.671875 100.112442 132381.859375 107.060799 14200.520508 108.606018 5607.563477 109.076279 2211656.25 109.091797 15571.273438 110.071472 17924.744141 112.03965 11364.992188 112.119873 4944.866211 114.127876 55592.09375 124.086967 302384.09375 125.070953 35245.527344 126.102608 408413.75 128.1073 10012.576172 135.055084 22817.025391 136.087067 7760.162109 145.133453 59598.863281 146.117432 110891.445312 148.086105 8680.112305 150.102509 214530.609375 151.074997 38390.261719 151.086563 37471.914062 152.079727 70706.164062 153.055847 8965.314453 153.065643 707210.875 154.073151 6684.35791 156.174194 6674.92334 158.964294 14688.49707 160.133224 46254.496094 160.967712 11957.836914 164.081802 7163.796387 166.09729 156721.5 168.083893 8373.536133 168.112946 1552332.375 170.062347 13667.509766 170.092194 1953295.875 171.149277 22252.269531 178.09729 20311.074219 179.489761 5996.032715 180.112976 434324.625 180.129623 10166.824219 181.104889 14397.695312 191.54895 7876.820801 194.092209 617458.25 198.088501 28171.632812 206.092438 48186.132812 206.111221 10636.085938 210.08696 14044.112305 212.014481 6820.328613 212.060776 43181.035156 212.069611 32182.279297 212.102692 6346355.0 224.057861 17514.84375 224.102631 2758318.25 235.190979 45645.980469 253.202011 73232.539062 279.181061 17789.796875 279.211182 18193.056641 297.101593 21330.154297 297.121979 59180.511719 297.135559 38688.324219 297.19162 8336549.0 297.247589 40225.269531 297.261658 48189.0 297.284637 31717.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016350130 PEPMASS=297.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H24N4O3/c1-3-4-6-15-7-5-13(19)17-12(14(20)21)8-11-9-16-10-18(11)2/h9-10,12,15H,3-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=VZTGXGRSCMYTKG-LBPRGKRZSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350130 SCANS=7103 57.070782 15130.59375 58.065922 19272.291016 59.06118 6025.223145 69.569511 3759.298584 72.081581 11837.886719 86.096809 40249.433594 92.550987 5812.54834 100.087173 6564.214355 100.094971 13357.233398 100.098701 41996.0625 100.101578 22150.09375 100.11245 5140331.0 100.123322 33181.601562 100.12603 33129.464844 100.130028 11886.77832 100.133812 7890.479492 100.141281 4859.601074 109.076347 17179.623047 110.071503 113634.625 114.091438 6752.001953 114.103027 10481.134766 114.127876 25624.394531 118.122963 4679.482422 128.14357 20752.453125 152.08168 168601.484375 152.091843 2586.841309 152.094574 4770.057617 153.065567 28146.417969 156.174515 819988.5 160.040756 5956.491211 162.127304 6869.583984 164.081207 40067.277344 168.113174 10432.65332 170.092178 214388.546875 170.153625 5205.181641 170.719162 5365.363281 180.076462 90381.257812 180.100311 7488.054688 185.202103 8544.601562 192.076462 11423.194336 194.092026 23834.541016 198.050476 36736.363281 198.058228 22491.6875 198.08876 4958084.5 198.118942 36768.621094 198.126419 35919.898438 198.13739 11850.265625 198.148193 7823.586914 198.169876 6638.5 206.115204 25101.378906 212.102585 399950.53125 212.131989 6604.619141 224.08075 8062.318359 224.102676 156493.3125 224.122253 4347.555176 247.09465 4131.038086 254.151108 199626.515625 258.289459 24807.013672 279.203583 25898.822266 297.191742 599453.3125 297.319824 6856.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016350131 PEPMASS=319.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H24N4O3/c1-3-4-6-15-7-5-13(19)17-12(14(20)21)8-11-9-16-10-18(11)2/h9-10,12,15H,3-8H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1 INCHIAUX=VZTGXGRSCMYTKG-LBPRGKRZSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350131 SCANS=7104 72.716919 2916.653564 79.791527 10909.008789 92.550751 5668.991699 93.885201 2955.173096 94.23204 2951.809814 96.00602 9767.274414 97.076157 4895.090332 105.042557 47181.5 108.042503 6200.484375 109.076134 9215.893555 117.987793 31064.392578 119.058228 30581.15625 120.966293 4554.59375 124.08725 3840.474365 131.058212 10693.37793 146.06871 35109.871094 147.052567 6797.138184 148.084229 6084.602051 150.088837 465978.03125 167.115341 28784.410156 168.077713 3428.406982 168.099304 130382.726562 172.084091 17619.320312 175.047714 133784.515625 175.059937 2686.016113 179.115173 4095.701172 180.099442 11494.171875 190.094727 16494.0625 191.115097 5566.602051 192.037827 15231.236328 192.046494 9690.685547 192.074142 1940630.25 192.110214 11871.180664 192.120514 4653.512695 193.130692 20129.115234 202.095016 14163.394531 210.08493 6337.813477 216.074036 67449.429688 218.090988 3261.52002 223.104919 6920.874023 224.112991 48810.492188 228.075653 4045.746338 232.068359 4862.741211 234.084625 832944.3125 246.08461 591179.0 247.152237 36300.355469 256.152039 13068.893555 257.172272 3296.708252 265.247223 3482.384277 273.169312 5592.044922 275.183655 68653.21875 301.162445 22274.884766 319.110321 69340.484375 319.173645 5560677.0 319.234619 19570.357422 319.251984 37765.496094 319.274139 12598.234375 319.319519 5561.479492 END IONS BEGIN IONS TITLE=CCMSLIB00016350132 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C18H26N2O5/c1-3-4-10-19-14(12-16(21)22)17(23)20-15(18(24)25-2)11-13-8-6-5-7-9-13/h5-9,14-15,19H,3-4,10-12H2,1-2H3,(H,20,23)(H,21,22) INCHIAUX=VALSPMBBMAUWAA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350132 SCANS=7105 56.114761 188481.875 57.06813 281047.9375 57.070751 3892256.25 62.03273 143315.1875 68.006042 151030.359375 72.791222 169909.484375 74.096916 296492.625 84.045013 1021081.0 84.081352 4288329.0 88.035309 246015.390625 88.03994 2796438.0 91.054626 2521654.75 92.551102 280553.28125 100.11245 5753298.0 101.054619 206290.796875 102.055321 5256398.0 102.091316 866202.375 109.096329 160625.0 112.075813 421082.75 114.959717 199889.15625 120.08094 22107916.0 121.065109 761421.8125 126.091423 13794456.0 130.06485 388679.84375 131.04895 824806.4375 131.282211 155561.796875 144.071564 546953.625 144.078247 1601371.875 144.082947 1246237.375 144.101837 228246256.0 144.120605 1219309.875 144.125488 1724220.375 144.132111 572320.1875 144.138184 377828.15625 148.075363 552332.125 163.075195 1916964.875 175.087067 255439.296875 178.086456 471748.3125 180.101685 45518116.0 184.508118 193966.796875 189.102463 192028.421875 190.08609 561697.3125 192.101944 443484.90625 200.070389 1478665.25 203.154343 3924603.5 218.080795 611247.5625 231.148895 38753432.0 245.163818 1039353.5625 249.123108 435734.28125 259.143372 720395.3125 260.091736 811179.1875 263.175537 413533.1875 273.159302 985367.3125 285.235504 208833.734375 291.169861 59481240.0 305.185089 538010.875 333.180054 2753018.25 351.100739 433556.09375 351.190887 56308984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350133 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C18H26N2O5/c1-3-4-10-19-14(12-16(21)22)17(23)20-15(18(24)25-2)11-13-8-6-5-7-9-13/h5-9,14-15,19H,3-4,10-12H2,1-2H3,(H,20,23)(H,21,22) INCHIAUX=VALSPMBBMAUWAA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350133 SCANS=7106 57.07074 2353499.25 57.279678 156536.0625 60.968048 182786.421875 64.312714 214211.96875 69.122223 169981.140625 72.514549 180104.96875 74.096977 315113.59375 84.044922 561590.375 84.081337 2695002.75 87.795898 248942.84375 88.039871 1506656.0 91.054512 1408998.625 92.548607 468329.5 92.554626 471728.625 99.688751 173896.890625 100.112373 3444138.5 102.055328 3488073.25 102.091888 451276.90625 120.080887 14549392.0 121.064758 702690.6875 122.003448 198774.453125 126.0914 8937698.0 126.100761 421796.875 131.049332 466615.28125 144.071503 449890.625 144.078354 1021638.8125 144.082886 803645.9375 144.101822 165427888.0 144.120193 944655.8125 144.125275 1180081.125 144.132217 439962.59375 163.075348 1056857.375 175.086929 207589.03125 178.086441 358077.8125 180.101685 33658856.0 190.085541 284855.5625 192.102097 349063.15625 200.070526 954054.6875 203.153854 2595702.5 231.148865 26445720.0 245.16452 872190.0625 249.122223 326548.75 259.143097 246533.96875 260.091492 854530.1875 263.173615 314480.03125 273.158569 781030.5 291.169861 47562332.0 305.184906 457480.59375 333.17981 2618132.5 351.190857 53764944.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350134 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C18H26N2O5/c1-3-4-10-19-14(12-16(21)22)17(23)20-15(18(24)25-2)11-13-8-6-5-7-9-13/h5-9,14-15,19H,3-4,10-12H2,1-2H3,(H,20,23)(H,21,22) INCHIAUX=VALSPMBBMAUWAA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:4732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350134 SCANS=7107 50.194 1484.020142 51.05275 1745.410767 52.467232 1820.884277 55.868561 1605.918457 86.693207 1961.136475 88.67485 1873.463745 92.553146 4532.293945 103.959457 2100.166748 120.080704 4250.68457 126.092377 2329.605225 126.773972 2079.322998 143.771896 2205.620361 144.101776 42836.089844 151.095993 2706.740967 180.101791 9357.999023 180.93866 2056.270752 182.079391 2045.359497 225.977921 2465.234863 231.148819 7670.069336 257.701843 2339.762207 291.170197 17990.669922 335.215576 2704.060547 351.190796 20980.945312 351.270203 5624.016602 END IONS BEGIN IONS TITLE=CCMSLIB00016350135 PEPMASS=373.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C18H26N2O5/c1-3-4-10-19-14(12-16(21)22)17(23)20-15(18(24)25-2)11-13-8-6-5-7-9-13/h5-9,14-15,19H,3-4,10-12H2,1-2H3,(H,20,23)(H,21,22) INCHIAUX=VALSPMBBMAUWAA-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350135 SCANS=7108 64.946648 2207.519287 69.070503 5130.55127 71.71299 2216.765869 75.759003 2718.409668 76.65535 2893.36084 84.081413 8535.46875 86.097076 4545.217773 91.00135 2229.856934 92.551163 5482.665039 100.112381 7450.23877 104.114021 2744.886963 113.399422 2474.04248 126.091301 4367.401367 128.106888 4182.003906 130.049973 2660.373047 130.085693 4983.524414 140.14328 10371.420898 142.158371 3212.979248 145.13353 7745.992676 148.49231 2601.720459 169.75267 2900.600098 172.097275 2881.508789 176.14325 5089.79834 184.132172 3882.836914 184.206055 6049.723633 186.112534 42224.769531 187.144135 21592.054688 194.153336 4305.791016 202.08371 259846.140625 202.216476 3586.747314 203.173676 3273.188232 208.111893 4622.641602 212.069656 3579.594971 215.138947 14415.356445 216.195679 13720.266602 245.185257 17381.394531 249.858139 2758.930908 256.094055 55392.386719 257.18576 74056.648438 279.937042 2673.385986 300.08371 64081.605469 313.151886 31486.056641 313.28598 3190.308594 331.295349 8574.698242 355.162994 22380.351562 355.294678 57605.078125 373.173096 584790.625 373.223419 7867.723145 373.305328 419268.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350136 PEPMASS=283.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H22N4O3/c1-2-3-5-14-6-4-12(18)17-11(13(19)20)7-10-8-15-9-16-10/h8-9,11,14H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=ILOIYYBGZMSIQZ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350136 SCANS=7109 55.019032 378024.4375 57.070599 289120.59375 82.053421 657426.4375 83.061096 576104.375 86.097038 18914064.0 86.101227 220046.984375 91.686058 315864.21875 92.551804 1208394.875 93.044746 309804.65625 95.060738 2719543.5 110.055847 799997.5 110.071602 124648208.0 112.087593 424875.5 118.163544 303838.21875 134.071152 799366.875 136.086731 630242.8125 138.066055 2780187.75 139.0504 310729.65625 146.071442 654865.25 146.117493 64742216.0 152.05603 419924.5625 152.081787 71453320.0 154.097626 458320.3125 156.050491 436917.84375 156.076721 94891976.0 164.067841 678620.25 164.081802 15923088.0 180.060471 848315.25 180.07663 36418364.0 182.092606 527247.9375 192.076691 4010815.5 198.087219 95070632.0 210.087189 51589960.0 237.171249 458285.96875 255.302246 304072.34375 265.165771 516281.25 276.646149 370566.9375 283.112305 493220.75 283.176147 92163256.0 294.98703 323682.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350137 PEPMASS=305.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H22N4O3/c1-2-3-5-14-6-4-12(18)17-11(13(19)20)7-10-8-15-9-16-10/h8-9,11,14H,2-7H2,1H3,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=ILOIYYBGZMSIQZ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350137 SCANS=7110 59.726391 38115.917969 62.21637 37043.6875 76.288277 49181.328125 83.010834 166234.5625 86.736908 38670.101562 92.547943 82248.875 92.554207 157559.890625 95.010948 271152.9375 104.183189 47138.074219 110.071587 311415.4375 121.865494 44817.28125 132.053101 634874.9375 133.037354 602141.4375 134.068176 50462.953125 150.089264 323583.625 158.068924 52308.195312 160.048004 5685094.0 160.061722 110678.085938 168.099365 11908588.0 174.063782 98119.289062 178.026138 117160.609375 178.058548 18233802.0 178.09079 142778.84375 188.080063 59678.222656 202.05867 117889.898438 220.069031 2829780.5 232.069031 9471844.0 243.157288 228669.5 259.151733 297538.21875 261.169189 110778.21875 287.146515 185015.859375 305.157928 23599892.0 305.229431 150345.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016350138 PEPMASS=232.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C10H21N3O3/c1-2-3-6-12-8(9(14)15)5-4-7-13-10(11)16/h8,12H,2-7H2,1H3,(H,14,15)(H3,11,13,16)/t8-/m0/s1 INCHIAUX=RBVQWDWMPQZASK-QMMMGPOBSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350138 SCANS=7111 53.784061 6779.989258 54.13699 5089.549316 56.602039 5865.793457 57.070759 8471.177734 58.78241 4726.311035 60.25563 4728.943359 62.77248 5247.133301 67.59948 5967.586426 70.065887 470400.0625 70.069061 6381.513672 72.860672 5817.635254 74.097168 54900.855469 79.385597 5827.892578 84.899437 6555.468262 86.060349 6595.285645 92.552422 21323.75 98.060516 18471.527344 98.078217 5609.70459 113.071213 525536.4375 113.079361 14813.018555 114.055351 60268.644531 115.086647 11021.030273 116.070923 57797.152344 126.127823 239373.125 127.086662 19448.494141 136.370102 6489.733398 143.154099 14365.336914 153.138596 12117.973633 159.076294 56422.894531 169.133423 1463911.25 171.149033 527112.0 172.133011 608317.6875 172.148407 14810.261719 186.160751 33739.753906 189.159607 274747.5625 215.096237 30069.490234 215.138885 4366480.0 215.173141 20389.808594 215.1819 28832.111328 232.165298 1167714.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350139 PEPMASS=254.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C10H21N3O3/c1-2-3-6-12-8(9(14)15)5-4-7-13-10(11)16/h8,12H,2-7H2,1H3,(H,14,15)(H3,11,13,16)/t8-/m0/s1 INCHIAUX=RBVQWDWMPQZASK-QMMMGPOBSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350139 SCANS=7112 53.03492 2347.403076 59.414661 2905.836914 63.536289 3934.30835 66.278038 2512.678711 66.58905 3408.076904 70.238022 2553.010986 72.081337 4014.543457 92.047684 15782.282227 92.552856 6566.646484 100.11261 6442.660156 111.422394 3473.688477 114.127876 12617.254883 120.042137 3120.636719 122.326103 3620.472656 138.05246 339751.65625 151.048187 6752.646973 151.236526 3439.819824 153.063354 528558.1875 156.174561 144451.53125 164.031586 9997.574219 165.135895 19548.109375 167.1521 23467.042969 168.099121 3898.093994 173.213013 3652.878906 181.058182 93167.804688 193.131165 63300.175781 194.115204 42085.8125 208.141602 23290.662109 209.125275 7882.771973 210.15744 10099.489258 211.141479 212589.203125 236.13678 83233.007812 236.154129 2179.848389 237.120682 364587.75 254.07605 5756.908203 254.147247 1905028.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350140 PEPMASS=240.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C13H21NO3/c1-3-4-7-14(2)9-13(17)10-5-6-11(15)12(16)8-10/h5-6,8,13,15-17H,3-4,7,9H2,1-2H3 INCHIAUX=JRXCJWLEJRIXBB-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350140 SCANS=7113 50.097729 253649.046875 55.535938 1135843.875 55.538429 385790.875 57.057941 380298.8125 57.07069 845217.375 58.065971 332187.5 63.279129 275395.53125 69.5914 299974.71875 86.096764 1062604.875 91.054703 356574.3125 92.550117 1054657.5 98.09668 2850050.25 100.112267 332194.40625 107.04908 1420969.75 119.048988 590588.8125 120.080544 981618.0625 123.044319 772363.6875 124.052551 397962.0625 125.060272 344455.0625 133.051834 454472.625 135.043961 3903580.25 137.05954 27746800.0 148.075394 1935935.0 149.059326 600935.4375 151.062302 1365243.25 151.075211 2072791.25 163.447662 341205.375 165.078384 5760375.0 166.08606 47964968.0 180.085495 843966.8125 180.101669 23486878.0 180.117889 675650.375 183.07811 317504.59375 198.6035 351163.625 204.138031 355126.59375 205.723358 350581.6875 207.124451 839354.375 222.09021 1333720.125 222.103455 3013887.75 222.113739 3024469.0 222.131607 6842993.5 222.148499 479069760.0 222.194305 2832422.25 227.106781 296520.1875 240.15921 40529580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350141 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N2O3/c1-2-3-6-12-7-8(13)4-5-9(11)10(14)15/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=SMZHYWUFRQVTRJ-GKAPJAKFSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350141 SCANS=7114 55.055241 4598.018555 56.05032 4863.384766 57.206619 1550.842041 58.06596 6044.898926 64.664963 1579.564331 74.024429 5952.458496 74.097183 12577.867188 82.061783 1135.880615 82.065689 67566.648438 84.081284 21422.990234 86.097107 3414.690186 88.508011 2108.279785 89.800911 1908.07312 92.552582 8620.886719 100.076042 85094.429688 101.06044 2483.032227 103.701538 1717.011963 112.111862 9154.982422 128.070602 264272.34375 129.114304 1948.817017 130.078201 2099.817139 130.086121 10759.597656 138.127655 4719.529785 140.14325 13291.354492 142.086548 2187.338135 146.080978 48945.632812 155.154343 14560.44043 156.138153 39727.664062 160.075699 3426.608398 173.136734 4591.993652 173.16449 10177.657227 174.091141 22060.332031 174.148575 12025.047852 183.148941 6857.335449 184.133026 90399.359375 189.863571 2190.925781 201.131088 2989.059326 201.159515 70667.882812 202.124878 3353.486328 202.143143 30644.275391 219.153336 10019.37793 219.169952 392355.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016350142 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N2O3/c1-2-3-6-12-7-8(13)4-5-9(11)10(14)15/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=SMZHYWUFRQVTRJ-GKAPJAKFSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350142 SCANS=7115 55.05518 32875.953125 55.618099 7034.896973 56.050331 94394.289062 57.070671 7734.787109 58.066021 7556.486816 64.158989 6776.564941 67.054733 9787.969727 72.081467 8232.810547 73.528778 9175.754883 74.024353 38263.496094 74.097153 132616.171875 77.250366 7963.80127 80.450577 6534.934082 82.065727 611958.625 83.049553 18608.839844 84.081383 276477.1875 86.097023 32484.574219 88.039864 33853.0 92.417877 7009.700195 92.550102 35765.378906 98.097023 16379.52832 100.076088 1677183.375 101.060219 43461.660156 110.060463 11038.813477 112.112411 121162.6875 116.865288 9234.089844 126.127876 27700.763672 128.070633 2114932.75 128.090378 13198.75293 130.086243 204755.46875 138.127426 103652.40625 140.143173 124421.960938 142.086197 35377.996094 146.069183 14543.974609 146.08107 556931.0 146.093109 16951.601562 151.67482 8149.206543 154.122681 20422.775391 155.154114 259322.9375 156.125122 17721.6875 156.138229 464710.4375 156.151688 9695.805664 166.121811 13541.027344 168.881241 8567.22168 173.164658 263871.5 174.091156 10301.672852 174.148727 107284.46875 183.149124 97355.21875 184.133072 1885858.625 201.140182 19838.115234 201.159561 883762.3125 202.143478 602220.5 219.170059 4810411.5 219.213715 32255.535156 219.226212 12685.091797 END IONS BEGIN IONS TITLE=CCMSLIB00016350143 PEPMASS=241.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N2O3/c1-2-3-6-12-7-8(13)4-5-9(11)10(14)15/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=SMZHYWUFRQVTRJ-GKAPJAKFSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350143 SCANS=7116 60.28751 4237.524414 75.96006 2695.903564 87.670677 3172.82373 87.67659 2997.832031 88.00782 2683.805908 90.82045 3112.335449 90.977127 162799.8125 92.549202 6884.449219 99.100273 2890.519531 100.11232 7866.016113 104.992592 167710.703125 122.057877 4230.590332 136.047272 3446.718994 137.059448 8556.097656 138.063065 15908.881836 150.05246 51710.550781 158.963943 20397.474609 166.070999 2905.929932 166.086243 15211.661133 167.089401 30328.625 168.062759 55595.554688 172.979538 57819.566406 174.574692 3619.082031 177.135651 11734.597656 180.101959 3868.434082 181.104919 19136.03125 184.358139 3436.977539 195.146469 26847.621094 197.161499 4874.661133 205.130753 18208.945312 206.114899 53399.949219 211.366547 2904.334717 223.142136 810938.625 223.29422 3340.867432 224.125031 11200.461914 241.151672 1573767.375 241.226898 20669.794922 249.536926 3180.169678 256.580414 3277.988525 END IONS BEGIN IONS TITLE=CCMSLIB00016350144 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H22N2O3/c1-2-3-6-12-9(10(14)15)5-4-8(13)7-11/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=OSYLRGZNDBRLAY-GKAPJAKFSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350144 SCANS=7117 55.055241 4598.018555 56.05032 4863.384766 57.206619 1550.842041 58.06596 6044.898926 64.664963 1579.564331 74.024429 5952.458496 74.097183 12577.867188 82.061783 1135.880615 82.065689 67566.648438 84.081284 21422.990234 86.097107 3414.690186 88.508011 2108.279785 89.800911 1908.07312 92.552582 8620.886719 100.076042 85094.429688 101.06044 2483.032227 103.701538 1717.011963 112.111862 9154.982422 128.070602 264272.34375 129.114304 1948.817017 130.078201 2099.817139 130.086121 10759.597656 138.127655 4719.529785 140.14325 13291.354492 142.086548 2187.338135 146.080978 48945.632812 155.154343 14560.44043 156.138153 39727.664062 160.075699 3426.608398 173.136734 4591.993652 173.16449 10177.657227 174.091141 22060.332031 174.148575 12025.047852 183.148941 6857.335449 184.133026 90399.359375 189.863571 2190.925781 201.131088 2989.059326 201.159515 70667.882812 202.124878 3353.486328 202.143143 30644.275391 219.153336 10019.37793 219.169952 392355.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016350145 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H22N2O3/c1-2-3-6-12-9(10(14)15)5-4-8(13)7-11/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=OSYLRGZNDBRLAY-GKAPJAKFSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350145 SCANS=7118 55.05518 32875.953125 55.618099 7034.896973 56.050331 94394.289062 57.070671 7734.787109 58.066021 7556.486816 64.158989 6776.564941 67.054733 9787.969727 72.081467 8232.810547 73.528778 9175.754883 74.024353 38263.496094 74.097153 132616.171875 77.250366 7963.80127 80.450577 6534.934082 82.065727 611958.625 83.049553 18608.839844 84.081383 276477.1875 86.097023 32484.574219 88.039864 33853.0 92.417877 7009.700195 92.550102 35765.378906 98.097023 16379.52832 100.076088 1677183.375 101.060219 43461.660156 110.060463 11038.813477 112.112411 121162.6875 116.865288 9234.089844 126.127876 27700.763672 128.070633 2114932.75 128.090378 13198.75293 130.086243 204755.46875 138.127426 103652.40625 140.143173 124421.960938 142.086197 35377.996094 146.069183 14543.974609 146.08107 556931.0 146.093109 16951.601562 151.67482 8149.206543 154.122681 20422.775391 155.154114 259322.9375 156.125122 17721.6875 156.138229 464710.4375 156.151688 9695.805664 166.121811 13541.027344 168.881241 8567.22168 173.164658 263871.5 174.091156 10301.672852 174.148727 107284.46875 183.149124 97355.21875 184.133072 1885858.625 201.140182 19838.115234 201.159561 883762.3125 202.143478 602220.5 219.170059 4810411.5 219.213715 32255.535156 219.226212 12685.091797 END IONS BEGIN IONS TITLE=CCMSLIB00016350146 PEPMASS=241.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C10H22N2O3/c1-2-3-6-12-9(10(14)15)5-4-8(13)7-11/h8-9,12-13H,2-7,11H2,1H3,(H,14,15)/t8?,9-/m0/s1 INCHIAUX=OSYLRGZNDBRLAY-GKAPJAKFSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350146 SCANS=7119 60.28751 4237.524414 75.96006 2695.903564 87.670677 3172.82373 87.67659 2997.832031 88.00782 2683.805908 90.82045 3112.335449 90.977127 162799.8125 92.549202 6884.449219 99.100273 2890.519531 100.11232 7866.016113 104.992592 167710.703125 122.057877 4230.590332 136.047272 3446.718994 137.059448 8556.097656 138.063065 15908.881836 150.05246 51710.550781 158.963943 20397.474609 166.070999 2905.929932 166.086243 15211.661133 167.089401 30328.625 168.062759 55595.554688 172.979538 57819.566406 174.574692 3619.082031 177.135651 11734.597656 180.101959 3868.434082 181.104919 19136.03125 184.358139 3436.977539 195.146469 26847.621094 197.161499 4874.661133 205.130753 18208.945312 206.114899 53399.949219 211.366547 2904.334717 223.142136 810938.625 223.29422 3340.867432 224.125031 11200.461914 241.151672 1573767.375 241.226898 20669.794922 249.536926 3180.169678 256.580414 3277.988525 END IONS BEGIN IONS TITLE=CCMSLIB00016350147 PEPMASS=201.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCCNC(C)=O INCHI=InChI=1S/C11H24N2O/c1-3-4-8-12-9-6-5-7-10-13-11(2)14/h12H,3-10H2,1-2H3,(H,13,14) INCHIAUX=QVLLIFUHOGWUSH-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350147 SCANS=7120 50.29821 305122.375 50.30027 83238.101562 60.045158 335394.0625 69.070648 455509.5625 72.04129 147005.109375 72.045128 1857117.625 74.09713 489969.1875 84.081543 128943.5 86.089272 109067.335938 86.097008 7131164.0 92.551613 206461.453125 93.108414 72023.289062 105.00222 82299.148438 106.529793 82339.5625 121.809273 80606.117188 128.107056 14182240.0 134.931839 81740.304688 140.14325 220060.046875 142.158981 14499935.0 145.133789 335986.1875 145.381134 71560.789062 159.185486 521404.15625 184.16954 198193.34375 199.830887 96064.6875 201.123505 139743.21875 201.195984 112918024.0 201.226486 572588.1875 201.234879 738624.3125 201.2789 154377.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350148 PEPMASS=201.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCCNC(C)=O INCHI=InChI=1S/C11H24N2O/c1-3-4-8-12-9-6-5-7-10-13-11(2)14/h12H,3-10H2,1-2H3,(H,13,14) INCHIAUX=QVLLIFUHOGWUSH-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350148 SCANS=7121 50.298271 2359381.0 53.399689 448895.0 60.045261 2995484.25 62.748909 466305.03125 65.332977 438244.75 69.07061 4288197.0 72.045143 15650348.0 74.097122 4159163.0 81.780113 580562.0625 86.096992 67263520.0 92.551666 1630009.375 95.053848 486457.6875 112.11235 1046428.375 115.162666 582049.8125 116.170753 602785.0625 128.10701 127266952.0 137.820343 678631.75 140.1436 1633734.25 142.158951 141253936.0 145.133347 2575853.5 159.185303 4154396.75 184.169373 938528.1875 201.124344 1066178.625 201.145554 2455266.75 201.156921 5952346.5 201.195938 931428224.0 201.257034 1206223.5 201.278137 846198.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350149 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-3-4-5-10-8(9(12)13)6-14-7(2)11/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1 INCHIAUX=ZEPCJZFELAEGSN-QMMMGPOBSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350149 SCANS=7122 55.05518 52006.660156 56.0476 40222.636719 56.05035 973245.25 57.070671 293673.6875 59.252449 26670.1875 60.0453 50094.476562 63.43322 22796.785156 64.158943 27187.361328 70.029617 73775.65625 70.065826 638461.25 72.081467 114553.625 73.029099 37250.242188 74.060699 90141.78125 74.096962 63599.902344 75.073128 28104.816406 81.070389 109509.21875 84.04496 143354.71875 84.081413 66075.03125 88.039848 1613523.25 92.553047 35150.953125 96.482353 30654.722656 98.096848 6318542.5 102.055397 431072.21875 103.039253 113494.460938 106.05027 89400.023438 114.091293 37711.066406 116.071503 44721.300781 116.107193 2667989.25 116.1157 70706.007812 126.082603 54007.109375 126.091377 773219.9375 129.308762 31366.048828 130.049545 55216.835938 131.033875 3418919.5 136.902084 32373.507812 144.071655 69944.578125 144.078247 314058.09375 144.082916 228564.46875 144.101822 39724452.0 144.120605 229468.34375 144.125412 272370.5625 144.132156 124541.039062 158.117401 3091487.0 159.382919 28646.402344 162.112289 6078005.0 183.13092 135698.84375 186.112778 204602.6875 186.149429 53495.894531 204.122864 8700485.0 204.15741 223207.109375 204.205048 353844.34375 212.102859 72929.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016350150 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-3-4-5-10-8(9(12)13)6-14-7(2)11/h8,10H,3-6H2,1-2H3,(H,12,13)/t8-/m0/s1 INCHIAUX=ZEPCJZFELAEGSN-QMMMGPOBSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350150 SCANS=7123 52.12941 11588.283203 55.05508 40415.964844 56.050331 531619.875 56.415741 12559.714844 57.070671 184039.546875 60.045261 41734.144531 69.070587 50719.625 70.029556 35594.003906 70.065857 380635.96875 72.081497 67892.351562 74.0606 55259.320312 74.097282 40202.800781 81.070427 68143.242188 84.044937 99784.882812 84.081329 66335.382812 85.084908 28123.5625 87.148911 15322.121094 88.039833 873028.9375 92.552223 107566.921875 98.096848 3610456.25 102.055237 273587.65625 102.091583 34657.78125 103.039452 67910.664062 106.049942 68993.085938 109.076241 22287.720703 115.973373 15434.549805 116.09877 25394.712891 116.107201 1579065.875 116.367012 14867.393555 120.080833 63970.160156 126.082497 31239.783203 126.091339 377017.34375 126.100853 28453.402344 130.086243 85028.554688 130.515427 15119.891602 131.02359 32603.273438 131.033844 1870116.375 144.051529 28263.882812 144.071503 41940.421875 144.078323 164976.09375 144.082932 135330.65625 144.101807 21894142.0 144.120499 106428.5 144.125519 156326.515625 144.132126 60268.777344 144.14566 34219.8125 145.105301 16654.296875 158.117371 1686801.25 158.153412 108496.054688 160.132935 276927.5625 162.054642 30435.136719 162.112274 3467670.75 162.629929 17384.933594 168.113388 37602.554688 170.091507 23965.339844 172.329041 16625.001953 183.131104 94211.289062 186.112564 122027.1875 186.148819 216426.953125 204.070068 24682.351562 204.122879 5190053.0 204.146637 33161.972656 204.158432 799243.1875 204.175201 27306.375 212.103058 114192.40625 218.863297 17452.558594 224.103287 35472.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016350151 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C12H19NO/c1-2-3-9-13-10-12(14)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3 INCHIAUX=PWMGSTNAUDACQV-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350151 SCANS=7124 57.070782 190442.03125 66.151268 42703.191406 73.541382 43454.960938 91.054916 51429.648438 92.550629 145710.921875 103.054749 165823.734375 105.070213 943656.9375 111.216438 46666.167969 117.070572 92924.523438 119.07312 59820.59375 120.080933 7864532.5 134.085709 85714.703125 134.096405 3404415.0 134.106766 70578.390625 172.1035 54088.257812 176.111038 371589.9375 176.11795 198710.171875 176.143234 41977828.0 176.168701 244876.65625 176.174942 256259.625 194.117264 121900.039062 194.140213 44145.425781 194.153793 2496901.25 194.171799 92148.75 207.424194 59332.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016350152 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C12H19NO/c1-2-3-9-13-10-12(14)11-7-5-4-6-8-11/h4-8,12-14H,2-3,9-10H2,1H3 INCHIAUX=PWMGSTNAUDACQV-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350152 SCANS=7125 57.070721 3355064.5 70.066177 536388.75 79.28196 388768.71875 81.288879 329199.75 91.055183 1083153.125 91.420036 312730.15625 92.553131 863712.9375 93.070229 1674424.125 103.054367 2918287.25 105.070236 18614944.0 117.070259 1451226.875 119.073174 1343942.5 120.06324 836999.1875 120.080917 146514416.0 134.096375 64992436.0 136.377151 423812.3125 176.075851 725702.4375 176.093033 850211.0 176.102127 1398469.375 176.111282 5091192.5 176.117661 3457795.5 176.143234 717059136.0 176.168594 4899017.5 176.175034 5302067.0 176.184341 1895572.5 176.192947 806644.75 176.201874 893203.375 194.153763 38183376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350153 PEPMASS=198.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCOP(=O)(O)O INCHI=InChI=1S/C6H16NO4P/c1-2-3-4-7-5-6-11-12(8,9)10/h7H,2-6H2,1H3,(H2,8,9,10) INCHIAUX=CELABPNWBGXZAX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350153 SCANS=7126 51.561871 4331.813477 56.050449 9812.527344 57.070721 67244.140625 58.06604 62042.636719 65.569847 5883.351074 70.386276 5136.637695 86.09655 10133.383789 92.553062 36940.761719 100.091072 17260.212891 100.094994 26298.369141 100.098717 90439.625 100.101593 52100.214844 100.112503 12048294.0 100.12339 83679.3125 100.126068 87697.617188 100.130188 29799.949219 100.13784 10475.176758 107.160492 7058.44043 110.07164 80910.960938 142.159103 10457.404297 150.984665 5276.168457 152.081863 62039.355469 156.076797 71773.28125 159.185608 40388.339844 163.291153 5388.094238 180.075851 14148.786133 198.088791 1184944.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350154 PEPMASS=220.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCOP(=O)(O)O INCHI=InChI=1S/C6H16NO4P/c1-2-3-4-7-5-6-11-12(8,9)10/h7H,2-6H2,1H3,(H2,8,9,10) INCHIAUX=CELABPNWBGXZAX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350154 SCANS=7127 50.198669 23717.919922 53.654221 20556.351562 57.070839 37744.890625 65.526299 22121.158203 94.483521 26940.460938 100.112457 8244229.0 101.30732 22402.65625 114.138786 26477.917969 120.96624 12597740.0 120.984322 107324.984375 122.094238 35638.808594 138.976639 237087.265625 143.085358 31222.316406 159.832382 26003.677734 161.992249 65548.53125 220.048904 36312.34375 220.070648 938086.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350155 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO6P/c1-2-3-4-8-6(7(9)10)5-14-15(11,12)13/h6,8H,2-5H2,1H3,(H,9,10)(H2,11,12,13)/t6-/m0/s1 INCHIAUX=CXWUNKNYKKEHMM-LURJTMIESA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:2784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350155 SCANS=7128 53.718361 13268.594727 55.054939 15635.243164 56.050308 331984.5625 57.070621 89108.625 58.625881 13337.837891 70.029457 26153.857422 70.065804 278740.59375 72.081398 31394.253906 74.060654 17084.03125 80.702347 14907.750977 84.044922 50371.472656 88.039757 405753.28125 92.548019 19098.533203 92.553238 30966.869141 98.096809 2323432.0 102.055191 181040.1875 126.091248 382098.5 144.071548 43504.917969 144.078293 157743.203125 144.083008 153422.921875 144.101761 21627096.0 144.120651 89744.679688 144.125458 159722.515625 144.132095 53856.625 144.146118 22118.699219 144.149826 14161.845703 171.18306 18631.916016 196.073044 73017.96875 207.724945 15921.814453 224.154572 42825.617188 242.078323 1374806.375 242.28418 27120.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016350156 PEPMASS=264.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO6P/c1-2-3-4-8-6(7(9)10)5-14-15(11,12)13/h6,8H,2-5H2,1H3,(H,9,10)(H2,11,12,13)/t6-/m0/s1 INCHIAUX=CXWUNKNYKKEHMM-LURJTMIESA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:2742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350156 SCANS=7129 51.778931 1588.768921 54.512749 1845.984009 55.872841 1708.876953 63.758411 1725.623657 64.005386 1692.655029 66.483643 1914.159668 88.039551 2236.43042 95.274857 2042.230835 98.096764 7862.441895 100.112572 8025.948242 110.09407 9900.517578 120.966232 493481.53125 121.064636 2243.513916 122.094032 17486.634766 138.088638 8982.980469 138.976685 9138.145508 140.104645 2691.345215 144.090515 1949.970947 144.101761 64064.84375 151.075073 5803.502441 161.992523 4250.494629 166.054581 4718.790527 166.08371 631896.125 184.094162 4340.459473 241.525055 2034.948364 246.220764 3517.440918 264.060394 53185.121094 264.195343 7836.303711 264.231445 8480.668945 END IONS BEGIN IONS TITLE=CCMSLIB00016350157 PEPMASS=256.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H18NO6P/c1-3-4-5-9-7(8(10)11)6(2)15-16(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14)/t6-,7+/m1/s1 INCHIAUX=JVDFOCYTWINUCZ-RQJHMYQMSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:2646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350157 SCANS=7130 51.731239 95260.890625 55.042912 95783.296875 56.04763 230911.328125 56.050331 3984842.75 57.06815 137335.375 57.07074 2044347.375 58.06583 297464.90625 70.065773 846649.3125 84.045036 320023.875 84.081398 1176892.5 88.076118 517744.3125 92.551201 955563.3125 98.060112 417944.9375 102.048447 224299.984375 102.055298 4840947.0 102.060516 72510.929688 102.09169 430632.59375 112.112297 16068788.0 112.118347 269159.0625 114.128036 969233.0625 115.352829 97118.6875 116.070778 5535003.5 116.077629 81054.90625 130.12265 562523.125 138.710281 148954.53125 140.106827 19482580.0 158.074905 287047.375 158.090118 1256773.125 158.096191 988441.6875 158.117386 207178336.0 158.138931 1218211.125 158.144547 1477946.625 158.152267 575595.8125 210.087784 235855.859375 256.093964 8055718.0 256.11438 155633.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016350158 PEPMASS=278.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H18NO6P/c1-3-4-5-9-7(8(10)11)6(2)15-16(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14)/t6-,7+/m1/s1 INCHIAUX=JVDFOCYTWINUCZ-RQJHMYQMSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:2687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350158 SCANS=7131 56.050301 2765.840576 62.957779 1913.996094 63.04821 1934.386841 69.070503 2026.765991 100.532143 2174.471436 102.055367 2632.756592 112.112457 14866.351562 114.127838 9071.117188 116.07103 5593.797363 119.83638 2284.045654 120.080597 2928.161377 120.966263 147481.578125 120.972801 2371.490967 120.975273 3986.656006 124.100449 4039.963867 124.109802 143208.71875 124.117142 1992.466553 124.119202 2424.357178 136.109634 29866.685547 138.977127 3042.408203 140.106735 18516.759766 142.120361 3709.301758 152.104263 7442.32959 154.120102 91967.671875 158.117416 152852.359375 167.794266 2745.552246 180.056885 4069.878418 180.099319 1276414.5 180.125702 4129.288086 180.13237 9454.753906 198.109802 7140.172852 213.443115 2488.392334 260.237061 8138.456055 278.076202 124374.148438 278.178711 5089.695801 278.209747 2708.279297 278.247986 6272.350098 288.778046 3178.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016350159 PEPMASS=318.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C13H20NO6P/c1-2-3-8-14-12(13(15)16)9-10-4-6-11(7-5-10)20-21(17,18)19/h4-7,12,14H,2-3,8-9H2,1H3,(H,15,16)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=VPUCKGCXXUJIKH-LBPRGKRZSA-N PUBMED=Butyraldehyde_Amine_batch3_P3_C11.mzML:scan:2637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350159 SCANS=7132 66.066292 1655.47876 69.788353 2032.280762 74.096748 7502.098633 75.851059 2098.147217 78.872307 1892.217041 85.482147 2308.2771 92.549362 11233.026367 92.555679 4392.726074 118.064987 9531.529297 130.601547 2271.524414 134.433838 2115.538574 136.075256 3837.731689 151.900467 2543.232666 175.014816 2507.668945 191.189346 2510.843262 192.138153 35846.707031 199.015198 82408.726562 201.031097 13733.233398 203.009979 9581.508789 216.041702 90832.054688 216.058685 1667.540039 217.025238 23401.037109 227.010025 6127.025391 230.05719 7433.78125 237.750412 2176.530273 238.141708 2810.642822 245.020905 11360.567383 262.046692 4122.928223 263.031677 3772.435303 272.104065 463537.71875 318.109467 261912.3125 318.31543 6869.70752 END IONS BEGIN IONS TITLE=CCMSLIB00016350160 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-5-6-9-8(2,3)7(10)11/h9H,4-6H2,1-3H3,(H,10,11) INCHIAUX=AMBGFJQYZBQQTI-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350160 SCANS=7133 51.913811 8749.380859 56.083691 10748.515625 57.070789 75637.601562 57.755798 9617.173828 60.399658 11728.398438 69.034233 16280.945312 72.081383 16287.270508 74.097153 689391.5 74.100533 8284.59668 80.907913 11453.356445 86.053009 17251.419922 86.060623 1416571.875 87.044617 2936832.0 114.128143 14425.393555 142.12262 1150485.75 142.134354 20296.732422 160.105164 35408.21875 160.133072 5768956.0 160.154587 45723.257812 160.168839 24681.246094 176.129593 16368.327148 END IONS BEGIN IONS TITLE=CCMSLIB00016350161 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-5-6-9-8(2,3)7(10)11/h9H,4-6H2,1-3H3,(H,10,11) INCHIAUX=AMBGFJQYZBQQTI-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350161 SCANS=7134 52.535851 45362.464844 57.070728 486575.46875 58.06308 78652.882812 58.066002 1404254.0 59.049992 208571.953125 63.106392 61211.695312 72.081444 58259.394531 74.097153 575332.4375 87.044373 88495.945312 92.554352 130707.351562 104.071243 499959.375 114.10173 93673.117188 114.11129 424364.5625 114.11512 277762.625 114.128021 61312660.0 114.144638 388626.4375 114.159897 93406.789062 143.036957 1111545.75 160.063843 424882.5 160.133118 30107008.0 160.16037 183999.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016350162 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C10H19NO2/c1-2-3-8-11-10(9(12)13)6-4-5-7-10/h11H,2-8H2,1H3,(H,12,13) INCHIAUX=NJGTUMIDCFHPKL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350162 SCANS=7135 57.070759 168021.046875 57.424591 56137.867188 58.72049 55773.746094 61.357941 79174.976562 65.821404 57647.082031 65.846733 56261.617188 67.055023 335255.125 71.692078 60180.761719 74.097153 845481.6875 80.745033 60250.082031 84.081383 962944.4375 88.426666 74421.78125 92.551666 203595.84375 95.049469 93954.609375 98.097023 76500.0625 140.114136 195776.65625 140.120636 532199.4375 140.125519 333156.59375 140.143295 73429312.0 140.161407 454738.15625 140.16571 538266.0625 140.172348 163578.15625 154.384048 72809.296875 157.827805 67613.515625 168.13858 418766.84375 168.150543 75052.15625 186.113693 296685.5625 186.148727 38669712.0 186.182907 234054.34375 204.299011 80428.867188 205.638962 78354.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016350163 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C10H19NO2/c1-2-3-8-11-10(9(12)13)6-4-5-7-10/h11H,2-8H2,1H3,(H,12,13) INCHIAUX=NJGTUMIDCFHPKL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350163 SCANS=7136 50.541962 34976.859375 57.070759 106467.960938 62.927689 36802.5625 63.82127 34762.179688 67.054977 213391.25 74.097092 401308.3125 80.619637 40859.902344 84.081337 483036.84375 92.548943 56031.78125 116.034599 39957.574219 130.085846 45402.179688 140.120697 273631.96875 140.125198 182319.046875 140.143311 37271012.0 140.161362 231755.984375 140.165955 275258.21875 140.172165 81304.242188 168.138275 172198.6875 186.148758 18946868.0 186.182907 93257.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016350164 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C10H19NO2/c1-2-3-8-11-10(9(12)13)6-4-5-7-10/h11H,2-8H2,1H3,(H,12,13) INCHIAUX=NJGTUMIDCFHPKL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350164 SCANS=7137 50.09185 26706.5 51.10466 30269.507812 51.16811 24296.113281 57.07077 72898.695312 65.938347 31587.652344 67.055199 128313.742188 67.412178 27385.761719 67.939636 28197.728516 70.004768 28825.830078 74.097183 380485.28125 84.081429 501195.21875 92.54863 61193.804688 92.554543 69255.171875 95.049667 59453.039062 98.097397 43934.238281 112.751106 35102.3125 130.086319 67367.429688 140.100952 44154.878906 140.120789 238011.796875 140.125214 168944.265625 140.143295 31823138.0 140.161362 174211.359375 140.166046 211886.921875 140.172287 75489.09375 140.178833 49401.652344 168.138474 199201.421875 186.115173 82787.492188 186.122025 97148.515625 186.148758 16735701.0 186.182877 92825.25 198.688248 34153.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016350165 PEPMASS=178.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CS)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-2-3-4-8-6(5-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10) INCHIAUX=UZRHAFRRBFHPKT-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350165 SCANS=7138 52.134861 34956.058594 56.050369 129224.570312 57.07077 1460494.0 57.07365 54659.558594 58.99588 2235998.5 58.998341 32606.894531 70.065979 92986.5 70.569672 38541.832031 73.392548 36132.167969 74.097183 14360879.0 74.103943 70568.1875 74.105598 90776.585938 76.022202 818016.0625 76.049858 37772.796875 83.234718 44801.625 84.082153 43217.609375 86.097069 2289690.0 86.979431 50055.792969 86.990517 6826919.5 88.039864 115937.296875 90.037819 1020935.8125 92.552071 103340.507812 98.096893 679404.75 101.271103 43916.90625 105.00087 9239376.0 106.068947 387106.34375 118.034027 54316.71875 122.027496 325177.59375 126.09124 65127.84375 132.063477 184405.140625 132.06778 155355.484375 132.084198 27415304.0 132.104736 207612.734375 132.11058 69314.460938 144.090271 91394.164062 144.101898 3182154.0 144.113571 86859.148438 160.078781 72264.96875 178.048401 60964.398438 178.057526 141515.15625 178.089554 25989772.0 178.11438 136865.328125 178.121872 182377.640625 178.130676 61524.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016350166 PEPMASS=178.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CS)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-2-3-4-8-6(5-11)7(9)10/h6,8,11H,2-5H2,1H3,(H,9,10) INCHIAUX=UZRHAFRRBFHPKT-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:55 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350166 SCANS=7139 59.163422 1466.641357 67.933952 1504.810913 69.070557 2155.195312 74.097191 1750.399292 92.553917 1844.833252 95.060654 5899.249023 96.055923 1747.716675 96.752647 1683.015625 98.096893 11096.90332 102.055077 1680.8573 102.127998 2778.256592 103.314301 1779.743042 106.339912 1808.23938 109.07653 2164.618408 110.07151 7661.833008 111.092117 2756.797852 112.087784 1961.967651 118.068626 2592.497803 130.086563 2358.793213 132.084183 111684.132812 132.094421 2539.313721 133.03186 18996.916016 135.066605 3745.402832 136.086853 14602.544922 137.081955 18618.345703 140.358795 1728.04248 161.082413 6829.402344 178.073486 2017.302734 178.089539 55877.246094 178.108337 19096.955078 178.122849 5392.703125 178.135391 2609.683838 178.159485 7346.054199 END IONS BEGIN IONS TITLE=CCMSLIB00016350167 PEPMASS=131.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCN INCHI=InChI=1S/C7H18N2/c1-2-3-6-9-7-4-5-8/h9H,2-8H2,1H3 INCHIAUX=MIFWXJNZWLWCGL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350167 SCANS=7140 55.05566 1596.317383 57.05835 1993.258789 57.070721 4926.072266 58.066021 377336.78125 60.04538 5119.239258 70.065933 2363.486816 72.045151 37460.109375 72.077347 4064.039551 72.081543 136120.5625 72.085716 3117.819336 74.09716 10107.991211 84.081322 24866.75 85.07869 8770.121094 85.084663 129695.679688 86.097031 175684.546875 90.977287 6602.677246 92.551773 11132.703125 93.649391 2009.762817 97.00956 2530.499268 100.11261 4183.266602 114.091743 499882.65625 114.104462 4150.949219 114.106392 6246.213379 114.111267 18821.871094 114.115128 15627.484375 114.128014 3205996.0 114.144737 20824.527344 114.158768 4380.437988 131.08139 3135.268311 131.089996 28559.892578 131.118011 79925.929688 131.127731 3638.140869 131.154327 826226.125 131.161911 26878.613281 132.138458 3526.448242 END IONS BEGIN IONS TITLE=CCMSLIB00016350168 PEPMASS=131.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Butyraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCN INCHI=InChI=1S/C7H18N2/c1-2-3-6-9-7-4-5-8/h9H,2-8H2,1H3 INCHIAUX=MIFWXJNZWLWCGL-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350168 SCANS=7141 53.183231 2867.323975 57.070801 6600.233887 58.06599 574460.875 65.08123 3410.381836 72.045219 4351.962402 72.081543 115828.023438 74.097183 12337.40625 86.097 289730.25 90.977242 15053.839844 92.552483 7821.113281 100.112587 5850.63916 114.092216 80208.28125 114.101318 7298.552246 114.11142 34833.199219 114.115067 32200.160156 114.127983 5215834.5 114.141243 25954.982422 114.144836 29383.398438 114.158768 5389.188477 124.444504 4011.402588 131.118591 8670.682617 131.154282 1323826.0 134.06636 3316.693604 END IONS BEGIN IONS TITLE=CCMSLIB00016350169 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-4-5-8-15-10(11(17)18)7-6-9-16-12(13-2)14-3/h10,15H,4-9H2,1-3H3,(H,17,18)(H2,13,14,16)/t10-/m0/s1 INCHIAUX=DXALGDKJXFKHHQ-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350169 SCANS=7142 59.773399 154247.53125 61.835548 174334.0 70.062172 193352.796875 70.065933 3471788.25 71.061028 792191.0 72.045227 269953.40625 72.081558 1299038.25 74.096931 270352.65625 80.052528 155786.328125 84.081352 347747.6875 88.087517 18672610.0 88.268661 183736.40625 92.553093 192224.390625 95.438347 155209.828125 97.076523 591898.0625 98.060577 309392.1875 113.071274 1926047.5 116.070541 433216.84375 126.127823 16125347.0 128.143463 24249156.0 129.495865 165127.671875 130.053955 171097.375 140.118149 553896.3125 141.102036 1149296.5 142.13385 1847696.125 153.138626 705920.1875 154.122849 256438.140625 155.080917 298118.6875 158.128693 16914052.0 158.148132 266485.4375 168.114197 320220.09375 169.133575 341718.25 170.153763 132378.3125 170.165085 4879382.0 171.149109 3920299.75 172.133087 38591184.0 186.123367 554594.5 197.128433 327203.8125 214.133987 339221.03125 214.154861 6409959.5 215.222519 715193.375 223.201859 177983.9375 232.358536 187199.953125 241.202515 832091.1875 259.156281 548912.0625 259.212677 72544424.0 259.271118 880668.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350170 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-4-5-8-15-10(11(17)18)7-6-9-16-12(13-2)14-3/h10,15H,4-9H2,1-3H3,(H,17,18)(H2,13,14,16)/t10-/m0/s1 INCHIAUX=DXALGDKJXFKHHQ-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350170 SCANS=7143 53.1189 1709.2229 55.008572 1892.529419 60.13509 1861.928833 62.050259 2383.034424 66.001534 1793.828247 69.070587 2628.556152 70.065781 14340.412109 71.061142 2334.203613 72.081429 8465.280273 73.011398 20402.541016 86.096802 5353.573242 88.087486 74103.054688 88.308548 1873.695679 92.552399 3013.178223 100.112518 3786.175537 113.071228 6426.203613 114.091751 5302.404785 116.981972 2071.008789 126.118874 4452.899414 126.127823 60731.226562 128.133636 3465.361816 128.143463 139383.609375 128.153229 3462.84082 129.146912 116615.234375 130.150406 38625.519531 130.461548 1925.890259 134.412842 2047.412231 140.118454 2139.650146 141.10228 5333.304688 142.08577 2559.763184 142.133789 8870.731445 143.117783 3539.428223 144.10144 2671.721191 145.031754 84426.726562 153.138641 2912.375977 158.128815 62764.492188 169.132904 2338.570312 170.165268 14870.589844 171.148697 14055.376953 172.118286 3932.963623 172.133072 136675.0 176.073395 3379.185791 184.206528 9942.365234 185.208939 14024.052734 186.186203 3031.134277 186.212875 17648.527344 195.194946 2300.380615 213.204315 3698.644287 214.155075 27675.46875 218.120834 48276.90625 241.202057 3953.016357 241.228516 5761.096191 253.068344 2362.132568 259.212646 306818.15625 259.236603 20441.589844 259.269623 9795.473633 259.300323 21887.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016350171 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C12H26N4O2/c1-4-5-9-16(3)12(14-2)15-8-6-7-10(13)11(17)18/h10H,4-9,13H2,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1 INCHIAUX=HDPCCAAOHZIHTL-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350171 SCANS=7144 59.773399 154247.53125 61.835548 174334.0 70.062172 193352.796875 70.065933 3471788.25 71.061028 792191.0 72.045227 269953.40625 72.081558 1299038.25 74.096931 270352.65625 80.052528 155786.328125 84.081352 347747.6875 88.087517 18672610.0 88.268661 183736.40625 92.553093 192224.390625 95.438347 155209.828125 97.076523 591898.0625 98.060577 309392.1875 113.071274 1926047.5 116.070541 433216.84375 126.127823 16125347.0 128.143463 24249156.0 129.495865 165127.671875 130.053955 171097.375 140.118149 553896.3125 141.102036 1149296.5 142.13385 1847696.125 153.138626 705920.1875 154.122849 256438.140625 155.080917 298118.6875 158.128693 16914052.0 158.148132 266485.4375 168.114197 320220.09375 169.133575 341718.25 170.153763 132378.3125 170.165085 4879382.0 171.149109 3920299.75 172.133087 38591184.0 186.123367 554594.5 197.128433 327203.8125 214.133987 339221.03125 214.154861 6409959.5 215.222519 715193.375 223.201859 177983.9375 232.358536 187199.953125 241.202515 832091.1875 259.156281 548912.0625 259.212677 72544424.0 259.271118 880668.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350172 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Butyraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C12H26N4O2/c1-4-5-9-16(3)12(14-2)15-8-6-7-10(13)11(17)18/h10H,4-9,13H2,1-3H3,(H,14,15)(H,17,18)/t10-/m0/s1 INCHIAUX=HDPCCAAOHZIHTL-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350172 SCANS=7145 53.1189 1709.2229 55.008572 1892.529419 60.13509 1861.928833 62.050259 2383.034424 66.001534 1793.828247 69.070587 2628.556152 70.065781 14340.412109 71.061142 2334.203613 72.081429 8465.280273 73.011398 20402.541016 86.096802 5353.573242 88.087486 74103.054688 88.308548 1873.695679 92.552399 3013.178223 100.112518 3786.175537 113.071228 6426.203613 114.091751 5302.404785 116.981972 2071.008789 126.118874 4452.899414 126.127823 60731.226562 128.133636 3465.361816 128.143463 139383.609375 128.153229 3462.84082 129.146912 116615.234375 130.150406 38625.519531 130.461548 1925.890259 134.412842 2047.412231 140.118454 2139.650146 141.10228 5333.304688 142.08577 2559.763184 142.133789 8870.731445 143.117783 3539.428223 144.10144 2671.721191 145.031754 84426.726562 153.138641 2912.375977 158.128815 62764.492188 169.132904 2338.570312 170.165268 14870.589844 171.148697 14055.376953 172.118286 3932.963623 172.133072 136675.0 176.073395 3379.185791 184.206528 9942.365234 185.208939 14024.052734 186.186203 3031.134277 186.212875 17648.527344 195.194946 2300.380615 213.204315 3698.644287 214.155075 27675.46875 218.120834 48276.90625 241.202057 3953.016357 241.228516 5761.096191 253.068344 2362.132568 259.212646 306818.15625 259.236603 20441.589844 259.269623 9795.473633 259.300323 21887.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016350173 PEPMASS=307.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-6-13-8(11(16)17)4-5-10(15)14-9(7-20)12(18)19/h8-9,13,20H,2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=OGAMNSDLOORALO-IUCAKERBSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350173 SCANS=7146 50.590839 2582.885742 57.07077 5757.902832 58.995861 6655.525879 74.097221 10184.380859 76.022263 14228.166016 84.037521 4056.09082 84.045029 254366.4375 85.029099 16752.220703 85.285118 2624.003418 86.01503 2945.443359 86.990463 13572.191406 89.260536 3241.092773 92.551964 9154.695312 98.060562 136071.09375 98.066971 7024.088867 102.055656 21391.822266 105.000847 37980.015625 112.112373 48709.050781 114.038269 3172.356201 122.027237 83387.765625 130.049957 757209.4375 140.058975 3254.841797 140.106934 1199470.5 140.129562 7231.415527 140.135666 4413.574707 142.032135 173768.3125 158.117462 36817.679688 168.101913 4571.831543 170.02713 9257.863281 182.223907 3018.85083 186.077927 18809.732422 186.085724 18480.402344 186.112411 2866452.25 186.140198 12136.208984 186.147522 19456.695312 188.037537 500160.96875 198.434723 3458.445312 204.123108 65271.972656 204.143036 5000.717773 206.048248 3819.314697 216.032272 52301.222656 227.138214 3918.439697 234.042908 706219.8125 243.115936 12850.173828 254.621918 3219.920166 261.126617 215592.3125 289.120575 20422.667969 307.131866 964320.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350174 PEPMASS=307.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-6-13-8(11(16)17)4-5-10(15)14-9(7-20)12(18)19/h8-9,13,20H,2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=OGAMNSDLOORALO-IUCAKERBSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350174 SCANS=7147 51.767391 57562.6875 52.17485 53128.445312 57.070759 86024.09375 58.99593 71871.3125 74.09687 89162.867188 76.022369 135256.34375 84.045036 2125630.75 84.651512 63761.386719 85.029022 110871.460938 85.168152 68202.742188 86.9907 144983.5625 92.550842 220770.671875 93.796379 66195.90625 98.060516 1131519.875 102.055237 188725.5 105.001022 331273.125 112.112244 533420.8125 122.027161 896376.875 130.049942 6366231.0 130.057907 97703.34375 140.106918 10023925.0 142.032074 1495457.375 154.757202 71445.328125 158.116806 332287.6875 170.027557 87282.53125 186.112411 25605170.0 186.146561 191713.890625 188.037506 4346763.5 204.122604 570062.5625 216.032181 612552.375 234.042908 6206210.5 239.280167 78647.820312 261.126465 1979533.375 280.616119 83260.78125 289.121948 85414.523438 307.131866 9546721.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350175 PEPMASS=329.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-6-13-8(11(16)17)4-5-10(15)14-9(7-20)12(18)19/h8-9,13,20H,2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=OGAMNSDLOORALO-IUCAKERBSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350175 SCANS=7148 74.232857 8874.90625 74.788559 9023.493164 78.964104 7751.001953 80.488823 9481.814453 85.268097 8487.932617 90.151703 8302.810547 92.551727 21719.708984 105.405251 9681.397461 128.143906 17771.966797 128.776642 9237.40918 130.049301 12876.817383 140.106979 17855.927734 144.008926 346613.15625 145.169327 17794.619141 150.052399 15250.274414 158.152817 12840.542969 164.104752 28383.474609 180.099518 24768.609375 186.112595 35690.460938 200.200378 10302.947266 207.110992 14091.861328 208.094254 1379036.25 210.01886 29344.902344 211.14418 18643.007812 226.104446 69171.734375 228.029968 36107.445312 256.024689 166013.625 295.125427 13318.424805 311.102997 245471.71875 329.1138 1426340.0 329.35321 29385.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016350176 PEPMASS=329.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5S/c1-2-3-6-13-8(11(16)17)4-5-10(15)14-9(7-20)12(18)19/h8-9,13,20H,2-7H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t8-,9-/m0/s1 INCHIAUX=OGAMNSDLOORALO-IUCAKERBSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350176 SCANS=7149 52.732498 4070.098877 56.905369 5156.942871 60.786518 3887.331787 66.644562 4065.82373 76.121193 4394.67334 82.277184 7046.396973 84.838829 4495.936035 86.097137 8510.949219 92.548927 12840.62793 92.554977 10120.268555 103.733421 5420.625 110.020737 5060.900879 128.143524 7871.4375 130.0495 10625.71875 134.027084 7127.195312 134.09967 10656.089844 140.106827 14020.041992 144.008911 309484.84375 144.01857 4795.510742 150.051987 8671.070312 164.104675 14371.432617 180.099258 20710.896484 186.112152 38198.402344 192.098892 7854.126953 207.110153 21952.458984 208.094223 1301870.875 210.020401 27587.486328 211.144043 13911.773438 212.03447 9962.561523 224.071655 7152.689941 226.104919 66503.054688 228.030121 46757.425781 233.126221 9480.75 238.014069 13635.657227 249.120438 15894.513672 255.997467 6703.848145 256.024567 153656.453125 267.117676 15878.59082 277.115448 8290.167969 288.168518 6605.677246 293.090942 5805.966797 310.288391 5445.805176 311.103271 237358.109375 329.113708 1411886.5 329.352417 15691.398438 338.909119 5825.997559 347.625824 5954.541504 END IONS BEGIN IONS TITLE=CCMSLIB00016350177 PEPMASS=236.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO5/c1-2-3-4-11-7(5-12)9(15)10(16)8(14)6-13/h5,7-11,13-16H,2-4,6H2,1H3/t7-,8+,9+,10+/m0/s1 INCHIAUX=QTCKRNNCDGRVRO-SGIHWFKDSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350177 SCANS=7150 54.534439 41044.261719 57.070808 58946.640625 60.045238 54428.242188 63.549198 23760.789062 68.415962 27711.607422 69.034142 34811.808594 71.566887 24244.175781 72.045151 144001.796875 74.060478 36725.148438 74.097092 122668.429688 82.522408 30194.080078 84.044952 86371.671875 85.028954 132777.96875 86.060654 102611.703125 86.097061 196458.0 88.652046 30261.003906 91.334007 27374.089844 92.550247 72227.46875 96.045197 32134.119141 97.028633 34067.707031 98.060547 66541.148438 100.112228 35314.472656 104.684708 33190.222656 109.226227 28298.558594 110.09687 41253.375 112.11245 273466.28125 114.091133 51222.511719 116.107262 1315495.75 116.115547 35552.402344 122.096313 33814.226562 124.112099 52763.890625 126.05481 38095.402344 127.038803 69608.773438 128.10704 2823914.25 128.120972 45480.363281 135.717194 28716.740234 140.106873 607081.1875 142.122635 93538.703125 146.117249 35995.746094 152.107071 693534.4375 154.122742 118254.085938 156.101746 43950.339844 156.354584 38006.242188 158.081192 41674.277344 158.117325 174428.484375 164.106903 53605.097656 170.117355 182397.734375 172.133041 96526.515625 176.090759 31809.238281 182.117538 369272.71875 200.127945 1408926.125 218.095184 110903.476562 218.13855 17129782.0 218.172241 77026.140625 218.182602 114748.523438 236.148941 1552488.125 236.211334 30703.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016350178 PEPMASS=236.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H21NO5/c1-2-3-4-11-7(5-12)9(15)10(16)8(14)6-13/h5,7-11,13-16H,2-4,6H2,1H3/t7-,8+,9+,10+/m0/s1 INCHIAUX=QTCKRNNCDGRVRO-SGIHWFKDSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350178 SCANS=7151 56.050549 2158.536377 56.62949 2202.364258 56.989159 2012.462524 57.034199 2299.174316 57.07056 8941.795898 58.718441 1953.980469 59.036289 2561.342529 59.927422 1898.763794 60.045059 4735.195312 62.982441 3848.012939 64.127487 2339.783936 67.613007 2289.762207 69.034042 4720.221191 70.065773 4171.713379 71.982803 11322.873047 72.045174 25462.1875 72.081093 4368.838867 72.488663 2124.360596 74.060371 2735.385254 74.097191 23392.359375 80.049927 2367.343262 82.065567 2240.001221 84.044746 9090.417969 84.081223 6277.79834 85.029007 16019.185547 86.015228 8662.506836 86.060448 10516.788086 86.09697 23092.162109 90.977043 10320.516602 92.547943 2998.299805 92.553329 6946.478027 96.044456 2496.322021 97.029053 5325.938965 98.060371 9345.298828 99.04451 3676.491211 100.112099 5944.896484 103.038773 2689.204346 104.992371 17049.345703 109.028664 3251.139893 110.096062 2927.514893 112.112381 20352.736328 112.885094 2059.083984 114.055412 2195.942383 114.091553 35287.414062 116.098602 2628.352051 116.107239 138606.484375 124.111816 7810.938477 126.05452 8390.512695 126.090889 5724.542969 126.101723 2601.844482 126.127693 11367.366211 127.038849 5272.29248 128.107071 231951.1875 128.115219 3468.824219 128.121048 3956.377441 129.801804 2404.815186 130.122009 2590.031006 131.273834 2245.537354 136.111694 8843.81543 140.09581 3781.896973 140.106857 94904.0 142.122299 8085.241699 143.057312 3076.76416 144.064835 3366.729004 144.101151 2838.085938 146.11731 7589.890625 152.094208 2731.860107 152.106888 89396.304688 152.116547 1814.078125 152.119431 2941.280029 153.114868 3883.382568 154.122498 48361.355469 156.101852 5975.765137 158.08139 7013.900391 158.116882 13042.665039 162.076172 2681.334473 164.106567 9709.958008 170.117294 28076.175781 172.119431 4108.58252 172.132919 33604.390625 172.980011 3307.988525 176.091797 2953.946289 178.646881 2316.430664 182.117447 65931.640625 182.130188 1626.11499 182.412216 2637.869385 188.12764 7589.810059 195.111237 5058.719727 200.127991 202124.1875 218.094864 8410.108398 218.138519 1260544.375 218.171951 6987.82959 218.18277 9262.197266 232.27655 2290.837891 234.275772 2821.804688 236.069992 5973.834473 236.099869 4313.192871 236.149002 709656.375 236.212936 5662.454102 236.235489 4815.490723 END IONS BEGIN IONS TITLE=CCMSLIB00016350179 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25N3O6S/c1-2-3-6-15-9(14(22)23)4-5-11(18)17-10(8-24)13(21)16-7-12(19)20/h9-10,15,24H,2-8H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23) INCHIAUX=NGMAJAXFFKDNHX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350179 SCANS=7152 51.754509 2045.943604 55.519711 2113.742188 66.265167 2374.621826 67.949539 2231.447998 71.109863 2661.534912 74.097008 3690.17749 76.01812 2639.131348 76.022263 46878.894531 84.040642 2936.512695 84.045059 44357.855469 92.08194 2271.898438 98.060501 13830.738281 112.112198 9756.001953 112.971497 2204.96582 116.016777 43983.261719 128.608643 2468.998047 130.049896 133631.390625 138.982834 3640.638672 140.095734 3819.060303 140.106888 130729.976562 142.021149 5499.650879 142.032059 100654.28125 144.011414 46734.507812 153.065491 5573.821777 158.117264 5634.314941 162.02179 192389.109375 170.026947 59371.972656 174.050247 25871.919922 175.053726 33382.78125 176.054626 3104.609863 179.048386 176273.515625 185.037476 8106.996582 186.112366 641788.3125 188.037949 6924.033203 188.127975 3246.829346 199.053329 15446.396484 199.071442 27753.794922 202.089813 3031.259521 216.031296 3496.818604 220.155441 14110.919922 227.048187 12223.551758 231.043228 98970.640625 245.058853 90862.875 245.084045 4650.833008 273.052887 12814.069336 289.121674 17635.630859 291.064209 61281.539062 346.142792 6151.350098 364.15332 122856.414062 364.317261 7573.428223 END IONS BEGIN IONS TITLE=CCMSLIB00016350180 PEPMASS=364.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25N3O6S/c1-2-3-6-15-9(14(22)23)4-5-11(18)17-10(8-24)13(21)16-7-12(19)20/h9-10,15,24H,2-8H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23) INCHIAUX=NGMAJAXFFKDNHX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350180 SCANS=7153 51.479309 2267.2854 51.944038 1886.415283 57.290489 2256.2771 58.99564 3116.197754 63.35358 2160.397949 69.048241 2389.567383 74.097198 2628.93335 76.022278 45171.832031 84.044998 47013.1875 86.990479 2612.996338 92.549423 5228.713867 92.554428 2943.881836 98.06044 12166.389648 100.930481 2516.98291 112.112198 6550.412109 114.037079 2489.139893 116.01667 42783.148438 130.049896 113520.125 134.863266 2593.86499 140.095734 4911.738281 140.106857 132616.0625 140.117966 3383.281006 142.032089 100282.523438 144.011337 41037.328125 155.942154 2673.255615 158.118103 3584.137939 162.021774 187961.96875 170.026901 49368.875 174.049866 5167.98877 175.052948 3456.065186 179.048309 182451.484375 186.11235 642672.5 188.037476 7788.352539 199.053497 19579.058594 202.089752 5987.106445 214.031006 2612.990479 220.155334 5256.175293 227.048569 11328.956055 245.019058 2788.518311 245.058884 90299.46875 273.054047 10804.708984 289.121735 21014.273438 291.064087 57472.085938 304.248993 2965.623047 346.142456 9152.824219 364.153198 129248.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016350181 PEPMASS=386.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25N3O6S/c1-2-3-6-15-9(14(22)23)4-5-11(18)17-10(8-24)13(21)16-7-12(19)20/h9-10,15,24H,2-8H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23) INCHIAUX=NGMAJAXFFKDNHX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350181 SCANS=7154 62.059818 1998.956055 77.030441 2233.083008 92.547829 4270.680176 92.554153 9653.911133 123.078789 2139.55127 128.14325 14818.174805 130.086243 3195.878906 143.788681 2497.764404 161.068436 2696.935791 161.820786 2483.446777 163.121124 2502.583496 164.067581 2138.230713 176.014282 2865.052246 184.004623 6705.253418 201.013 1896.034668 201.030151 73105.875 201.232208 7049.365234 205.058441 2867.891846 207.110458 7211.398926 208.094208 43408.792969 210.02121 3918.288086 216.99704 2465.705566 239.064133 4756.900879 251.06604 3533.692139 253.025665 7038.462402 256.025085 12597.200195 256.101227 3159.453369 267.040344 6976.793945 267.11377 2802.029297 279.058777 2720.532471 285.050964 42386.203125 311.105011 5216.499023 313.045898 41021.507812 329.112549 3652.083496 342.143829 3733.78833 368.125244 27791.556641 386.135132 266096.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350182 PEPMASS=386.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25N3O6S/c1-2-3-6-15-9(14(22)23)4-5-11(18)17-10(8-24)13(21)16-7-12(19)20/h9-10,15,24H,2-8H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23) INCHIAUX=NGMAJAXFFKDNHX-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350182 SCANS=7155 50.7015 2109.518799 50.770531 2100.662598 54.100189 1780.461914 76.756416 2901.001221 92.550209 10760.957031 92.555817 4987.40918 95.834976 2406.936279 98.021507 4354.169922 131.431686 2941.73999 141.138412 4588.960938 158.872757 2245.620605 161.068756 2896.811035 163.119904 3539.819092 164.104111 2962.255127 167.043259 2948.142822 176.013199 3761.262451 184.003967 14002.896484 201.030289 120730.140625 205.058304 7805.363281 207.11087 12137.177734 208.094147 71660.796875 210.018845 6914.466309 222.237564 2495.29248 226.103851 3482.061279 231.731476 2431.954102 239.064804 4821.396973 251.063965 7353.356934 256.024353 16344.131836 267.039276 11777.12207 267.113464 4712.580566 279.058838 9465.53418 285.050995 63339.042969 295.034912 2609.65918 305.594391 2546.398682 308.62204 2567.54126 311.103394 7288.183105 313.045776 64346.5625 329.112091 11370.489258 334.135406 3846.615479 342.145508 7601.36377 352.146973 3993.815674 368.125153 47000.863281 386.13501 431519.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016350183 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C8H17NO2S/c1-2-3-5-9-7(4-6-12)8(10)11/h7,9,12H,2-6H2,1H3,(H,10,11)/t7-/m0/s1 INCHIAUX=IGILAMPWVLKGQC-ZETCQYMHSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350183 SCANS=7156 50.563278 214086.8125 51.003681 204058.515625 56.050301 1734259.5 57.07085 907266.75 60.974689 204694.3125 60.991798 214627.34375 63.007309 1046659.5625 70.066147 329638.40625 72.081573 1966235.875 73.011337 1500933.875 74.097069 1596485.5 75.007332 547952.1875 84.08123 238476.4375 88.039993 222062.453125 90.037804 4763992.0 90.04303 430268.0625 92.033562 1650594.625 92.550507 1277764.0 98.096931 467672.53125 100.040314 267427.09375 100.112549 531887.9375 102.055473 1262431.875 103.038307 737468.375 104.05336 1915673.875 105.053886 1598149.0 112.112427 12746993.0 118.03257 839039.0 119.016747 529726.9375 120.028297 230698.90625 129.053757 1304639.0 129.062759 264295.53125 130.085968 514444.3125 136.042648 695352.3125 144.084198 1193637.0 146.080185 10696874.0 146.099762 153243216.0 146.123917 1136153.75 146.130554 376261.15625 158.117752 1585443.75 174.076141 1169129.75 174.094482 2149030.0 175.057602 1304234.625 192.085693 11929248.0 192.105011 65983056.0 192.119659 958053.5625 192.1409 513129.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350184 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-6-13(2)7-5-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12) INCHIAUX=NORMCIPLRGRFIO-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350184 SCANS=7157 56.050381 209025.03125 56.471359 124102.15625 60.054138 138002.90625 60.05714 145980.0625 65.136063 116163.15625 67.670029 118225.609375 68.050278 654896.875 71.267471 156747.328125 75.787109 115141.742188 77.889938 138012.1875 86.092697 103440.851562 86.097008 6547517.0 96.068481 145535.859375 97.059952 241541.09375 97.063316 680119.25 97.076477 102332160.0 105.452927 149527.671875 109.076317 48730704.0 180.149338 2474665.75 182.131287 1042788.0625 182.165054 165580304.0 182.198868 937259.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350185 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-6-13(2)7-5-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12) INCHIAUX=NORMCIPLRGRFIO-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350185 SCANS=7158 56.779331 401301.875 65.97393 491732.90625 67.543732 428809.875 68.050262 1712226.625 69.46183 400036.5625 70.010223 414306.375 74.025124 412927.65625 86.097023 17848392.0 92.552719 1196429.625 97.063637 1347119.25 97.076508 233964144.0 97.089241 1246437.375 109.076347 118865296.0 109.472267 469605.0 126.102333 546504.375 153.461212 540189.1875 180.149536 4450696.0 182.13118 2052516.75 182.1651 313162912.0 182.198654 1938845.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350186 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-6-13(2)7-5-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12) INCHIAUX=NORMCIPLRGRFIO-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350186 SCANS=7159 68.050163 61835.433594 72.603073 19796.898438 79.481773 22320.009766 79.611542 21544.519531 84.532913 21291.123047 86.097023 745104.0625 89.345268 19915.267578 92.55114 73052.90625 96.069023 23889.199219 97.063652 65920.890625 97.0765 10671817.0 99.805641 22286.945312 109.061073 37649.644531 109.07634 5654029.0 126.1026 25131.451172 180.149582 243346.578125 182.131485 86998.109375 182.165085 15744237.0 182.199203 93628.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016350187 PEPMASS=182.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-6-13(2)7-5-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12) INCHIAUX=NORMCIPLRGRFIO-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350187 SCANS=7160 56.050461 501655.46875 67.042183 412926.15625 68.050247 1807819.5 82.06572 637320.5 86.097054 18626610.0 92.549423 1941353.125 96.068832 636181.4375 97.063629 1853983.625 97.076508 290920064.0 100.180603 466234.25 109.060829 1401031.25 109.076347 148948816.0 109.56678 469011.71875 123.285767 586953.4375 162.411514 542879.8125 180.149323 6480384.5 182.102585 672038.25 182.131424 2475598.0 182.165115 385367072.0 182.198959 2009864.875 199.923965 610097.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350188 PEPMASS=204.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3/c1-3-4-6-13(2)7-5-10-8-11-9-12-10/h8-9H,3-7H2,1-2H3,(H,11,12) INCHIAUX=NORMCIPLRGRFIO-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350188 SCANS=7161 50.89352 1656.329468 53.042671 1446.485718 56.050228 1875.859253 57.070831 1545.248657 59.874691 1718.096436 61.01144 3915.616211 63.105701 1555.451416 63.386391 1579.813232 70.065727 3244.060791 73.011398 4146.988281 74.097054 1713.685913 75.027046 153640.265625 75.03083 2298.568848 77.441177 1755.839966 78.081543 1857.753418 84.081268 3232.581055 86.096893 2194.599854 88.039886 67217.867188 92.549568 8342.780273 100.112694 1895.677246 104.053146 9063.248047 116.070641 2390.855713 130.08638 22282.078125 133.031845 27992.181641 134.100067 3777.805908 144.101944 3715.379883 144.137299 2054.060791 145.031815 13030.613281 146.099564 2355.529541 147.047318 6341.158203 156.101654 4140.04248 156.174088 4555.083008 158.099762 23531.265625 173.062546 4519.275879 186.184982 4291.449219 186.986847 10871.642578 204.01355 5044.466797 204.105377 118541.320312 204.147079 102912.820312 204.178116 76556.5 204.19577 7435.861816 END IONS BEGIN IONS TITLE=CCMSLIB00016350189 PEPMASS=226.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C11H19N3O2/c1-3-4-5-13-10(11(15)16)6-9-7-12-8-14(9)2/h7-8,10,13H,3-6H2,1-2H3,(H,15,16)/t10-/m0/s1 INCHIAUX=FKPMAEBKYHBXEZ-JTQLQIEISA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350189 SCANS=7162 56.050362 116316.421875 81.044907 99890.59375 83.060982 1910924.125 86.097008 325087.09375 92.551773 340409.15625 95.060959 276472.40625 96.062447 227338.46875 96.068657 6689675.0 96.07518 107172.132812 97.0765 16065726.0 100.112503 369622.84375 102.684563 86814.414062 109.06118 188921.421875 109.076347 27252308.0 110.071541 1061009.0 124.087029 6942748.0 124.112022 135223.921875 125.07093 593171.1875 125.094856 8259337.5 126.102654 2487336.25 130.086212 324798.5 141.065384 583094.875 141.138367 203700.875 150.199615 101245.335938 153.065765 4964969.5 182.131195 336281.59375 182.1651 49038988.0 182.198181 261189.53125 208.144241 1609197.125 223.102463 112378.367188 226.10791 254162.546875 226.154755 37203800.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350190 PEPMASS=148.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCSC INCHI=InChI=1S/C7H17NS/c1-3-4-5-8-6-7-9-2/h8H,3-7H2,1-2H3 INCHIAUX=HZVUBIVIVSUQKY-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350190 SCANS=7163 52.613529 43074.378906 58.995689 101785.625 60.003479 62295.71875 61.01157 184337.34375 72.533661 44149.152344 74.713364 46448.867188 75.007828 109184.445312 75.012993 114312.875 75.015579 220004.84375 75.018127 597008.3125 75.027046 89978632.0 75.033928 418113.8125 75.03595 519687.90625 75.038567 179716.609375 75.043999 172185.484375 75.342949 50794.570312 85.206284 49289.789062 88.112717 486355.28125 92.550377 94317.960938 100.112587 428307.40625 148.115402 2657459.25 148.187622 42291.265625 159.650604 42402.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350191 PEPMASS=187.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCNC(C)=O INCHI=InChI=1S/C10H22N2O/c1-3-4-7-11-8-5-6-9-12-10(2)13/h11H,3-9H2,1-2H3,(H,12,13) INCHIAUX=IQNGTKUHGKWUNZ-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350191 SCANS=7164 52.86488 43756.085938 53.47525 38553.347656 54.095329 41913.617188 60.045189 120240.609375 66.730797 37245.253906 70.065857 39932.238281 71.196808 41272.945312 72.045128 2061499.875 72.049217 99781.078125 72.08152 2396615.75 72.087547 56218.402344 74.09713 294486.21875 86.097031 156277.84375 92.553589 118392.8125 104.655746 45185.023438 114.070442 74873.640625 114.074867 238140.34375 114.078323 179432.578125 114.091614 35080784.0 114.104843 187258.875 114.108131 249289.125 114.122597 63414.261719 119.993446 49908.980469 128.107468 79424.609375 128.143417 9372587.0 145.133789 52318.101562 145.16983 104226.523438 162.980118 50541.84375 170.153687 1070265.375 187.13562 123616.890625 187.145203 345726.625 187.15242 238555.71875 187.180389 49279136.0 187.20784 199938.21875 187.215515 405347.6875 187.245529 71066.171875 198.203979 49003.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016350192 PEPMASS=132.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCO INCHI=InChI=1S/C7H17NO/c1-2-3-5-8-6-4-7-9/h8-9H,2-7H2,1H3 INCHIAUX=PQSKSJLILUQYQM-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350192 SCANS=7165 53.071869 95279.84375 55.684269 102079.828125 56.05035 134684.796875 57.068562 167536.3125 57.070728 7492360.5 58.065979 22724726.0 59.05003 951336.875 72.081482 5457880.0 74.060707 167901.296875 74.097099 3688479.75 74.101089 227399.34375 76.07637 17283086.0 86.096992 40563916.0 92.553787 176255.703125 114.111076 835685.6875 114.12796 129354048.0 114.14476 782476.375 130.122452 478029.71875 131.403259 260764.65625 132.099014 748801.0625 132.105789 681621.375 132.111237 1450805.875 132.117554 4243980.5 132.121735 3677051.0 132.138275 655070656.0 132.154297 3886500.75 132.159058 4562521.0 132.164932 1658901.375 132.171249 826540.25 132.183441 574355.8125 132.879028 220194.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016350193 PEPMASS=145.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCN INCHI=InChI=1S/C8H20N2/c1-2-3-7-10-8-5-4-6-9/h10H,2-9H2,1H3 INCHIAUX=RYPNVAIMJHBIQS-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350193 SCANS=7166 57.070728 42965.597656 60.1992 16908.529297 60.580151 19646.695312 68.068916 19650.945312 70.998291 21862.482422 72.065804 68537.820312 72.070671 100376.101562 72.073174 291796.59375 72.074944 339662.6875 72.081512 42414924.0 72.088333 168619.828125 72.089882 362254.1875 72.092148 95642.28125 72.094597 62319.015625 72.099564 63369.777344 74.097153 156657.4375 86.097076 136072.4375 91.263451 19527.347656 92.551041 109015.875 104.45179 18916.382812 110.929787 24186.751953 117.52179 18449.619141 128.096436 29243.246094 128.106796 133216.328125 128.117691 93603.335938 128.123688 270523.375 128.127686 199231.4375 128.143494 40420976.0 128.159164 322905.40625 128.163162 309787.40625 128.168762 98995.601562 128.186279 56559.875 145.133682 67891.101562 145.16983 2734954.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350194 PEPMASS=145.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCN INCHI=InChI=1S/C8H20N2/c1-2-3-7-10-8-5-4-6-9/h10H,2-9H2,1H3 INCHIAUX=RYPNVAIMJHBIQS-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350194 SCANS=7167 57.070629 15977.088867 66.815987 11866.78418 71.031326 10703.217773 72.073242 53218.914062 72.081543 7525378.0 72.088203 35978.402344 72.08989 54224.6875 73.782913 11898.048828 74.097092 24658.59375 86.097061 20013.207031 92.552963 83485.085938 100.112534 32983.875 128.118149 19960.646484 128.123825 51400.898438 128.143494 7439652.0 128.163208 56830.683594 145.169861 577376.25 145.181335 26968.501953 END IONS BEGIN IONS TITLE=CCMSLIB00016350195 PEPMASS=145.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNCCCCN INCHI=InChI=1S/C8H20N2/c1-2-3-7-10-8-5-4-6-9/h10H,2-9H2,1H3 INCHIAUX=RYPNVAIMJHBIQS-UHFFFAOYSA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350195 SCANS=7168 57.07066 32058.78125 58.06599 163804.3125 70.065842 31351.474609 72.073219 98820.75 72.081551 16726818.0 72.088257 88755.59375 72.089851 142914.828125 72.092232 47760.992188 74.097076 56557.183594 89.107826 76458.640625 92.552467 179740.125 100.11216 44130.226562 104.070877 238920.03125 114.091713 45422.675781 114.127373 32256.160156 128.123703 109224.570312 128.12767 77337.289062 128.143509 17798202.0 128.159302 128192.96875 128.163055 146740.65625 145.169907 1451926.25 145.181473 73278.84375 156.602631 31659.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016350196 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCC)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-3-5-6-11-9(10(12)13)8-14-7-4-2/h4,9,11H,2-3,5-8H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=RSNFYCUPQJUZAZ-VIFPVBQESA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350196 SCANS=7169 50.149189 96945.929688 54.197868 114250.117188 56.050339 161791.6875 60.56575 126154.382812 68.810432 133817.046875 73.002892 348684.8125 73.011383 58413708.0 74.097107 517050.46875 74.71595 119099.945312 86.096893 455333.125 86.990593 529412.8125 88.039581 188447.328125 92.551987 485610.8125 98.096977 428690.3125 99.026703 607564.75 101.848022 130406.429688 104.184158 115236.132812 106.623291 123113.140625 124.215439 125000.640625 130.068558 3189400.5 132.084076 547035.4375 144.101913 3005556.5 145.001251 283118.6875 145.00769 902062.75 145.01265 612078.3125 145.031708 127423360.0 145.050598 852437.375 145.055374 865221.625 145.062363 332070.875 172.114563 181616.375 176.073868 3497246.75 183.945618 126081.125 203.345779 150714.328125 218.120773 12602576.0 218.136841 267155.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016350197 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Butyraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCC)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-3-5-6-11-9(10(12)13)8-14-7-4-2/h4,9,11H,2-3,5-8H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=RSNFYCUPQJUZAZ-VIFPVBQESA-N PUBMED=Butyraldehyde_Amine_batch5_P5_C11.mzML:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350197 SCANS=7170 73.003014 292537.0 73.011391 67401288.0 73.029182 215286.171875 74.097153 558015.875 86.096863 576751.0625 86.990479 574257.125 88.386543 193218.53125 92.550392 485032.21875 92.555443 213497.140625 98.097069 586720.0 99.026733 657102.1875 130.068542 3910299.5 130.085541 324037.46875 132.084274 802482.25 144.101852 3508110.75 145.00824 934093.9375 145.031693 137277456.0 145.055618 834602.0 172.116287 265721.0 176.073883 4150668.75 198.520264 245699.671875 207.687683 204114.734375 218.098892 341420.875 218.120743 11870275.0 238.894745 253042.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016350198 PEPMASS=388.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1 INCHI=InChI=1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)7-19-18-21-16-15(17(26)22-18)20-9-23(16)14-6-12(25)13(8-24)28-14/h2-5,9,12-14,24-25H,6-8H2,1H3,(H2,19,21,22,26)/t12-,13+,14+/m0/s1 INCHIAUX=XVEBBQCCPZZBQE-BFHYXJOUSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350198 SCANS=7171 57.930519 2253.445312 67.925194 2182.205811 78.584122 2519.837402 92.548599 10207.526367 92.555092 6981.981445 105.635597 2800.203857 110.655861 2285.274414 115.03907 2419.654297 121.064827 312984.5625 121.072372 5490.087402 122.067802 2750.814209 124.086594 4229.652832 143.379929 2828.056885 148.061508 25790.511719 150.077316 5124.505371 168.828125 2336.592773 218.34758 2652.605469 237.000198 2705.104248 256.118652 656240.375 256.173798 3984.301514 269.141968 4480.061523 278.609314 2767.626953 388.10675 3628.71167 388.160553 233589.953125 388.213928 5367.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016350199 PEPMASS=388.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1 INCHI=InChI=1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)7-19-18-21-16-15(17(26)22-18)20-9-23(16)14-6-12(25)13(8-24)28-14/h2-5,9,12-14,24-25H,6-8H2,1H3,(H2,19,21,22,26)/t12-,13+,14+/m0/s1 INCHIAUX=XVEBBQCCPZZBQE-BFHYXJOUSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350199 SCANS=7172 53.664921 2117.947266 56.826679 2022.473389 66.071831 1990.766235 68.935402 2745.565186 78.330429 2552.510498 89.06028 53668.148438 92.549828 3992.26416 92.554497 2887.194824 99.193466 2656.612793 107.070282 3773.775391 108.485909 2677.446533 109.753983 2335.708984 115.558792 2142.619873 121.06488 382590.46875 121.819077 2174.70752 122.068268 49113.804688 128.985809 2321.609375 133.085785 78382.585938 136.061646 2626.193604 136.075394 3679.155518 148.061722 23339.005859 174.281036 2258.155518 177.111954 29249.572266 186.502106 3049.704102 202.971954 2449.871826 239.148712 3392.80542 256.118774 468542.0 269.143494 4505.304199 271.156158 6102.785156 283.175781 3216.126709 327.200043 4768.296875 371.226471 34397.59375 388.160706 166392.53125 388.231018 7334.041016 END IONS BEGIN IONS TITLE=CCMSLIB00016350200 PEPMASS=274.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2c(O)cccc2C(=O)O)cc1 INCHI=InChI=1S/C15H15NO4/c1-20-11-7-5-10(6-8-11)9-16-14-12(15(18)19)3-2-4-13(14)17/h2-8,16-17H,9H2,1H3,(H,18,19) INCHIAUX=LJEYNCKUNFLBNQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350200 SCANS=7173 51.023998 56923.4375 52.03178 82119.109375 74.276421 45588.113281 75.775513 44209.113281 77.039062 66001.71875 78.047203 194313.03125 89.753349 47666.097656 91.054626 248408.9375 92.551292 339854.0625 95.049438 125249.359375 105.044144 55997.238281 106.041557 69063.585938 121.026047 104999.296875 121.03598 92705.015625 121.046631 493040.9375 121.050697 443240.6875 121.064873 84642864.0 121.079323 464670.8125 121.083153 567073.5625 121.088432 231468.765625 121.0989 133506.765625 168.09671 50754.253906 256.086456 284915.6875 274.098114 110331.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350201 PEPMASS=274.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2c(O)cccc2C(=O)O)cc1 INCHI=InChI=1S/C15H15NO4/c1-20-11-7-5-10(6-8-11)9-16-14-12(15(18)19)3-2-4-13(14)17/h2-8,16-17H,9H2,1H3,(H,18,19) INCHIAUX=LJEYNCKUNFLBNQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350201 SCANS=7174 50.016029 43569.820312 51.023849 59541.945312 52.031769 74006.445312 58.5793 41928.601562 65.688301 41727.453125 69.594673 46495.0625 77.039436 164872.34375 78.046883 489000.625 90.046989 70290.757812 91.054764 394954.59375 92.549133 115391.59375 92.554321 69968.03125 95.049179 248105.59375 105.044502 57826.550781 106.04184 154054.625 116.107224 104334.304688 121.022301 71435.671875 121.031189 143559.6875 121.041397 374357.3125 121.046494 847793.4375 121.050713 606489.6875 121.064911 133328352.0 121.079224 751642.0625 121.083061 862545.8125 121.093643 189367.453125 121.099373 75857.765625 121.102867 136648.578125 121.706779 44906.4375 121.714684 73091.804688 122.071129 109210.164062 124.08728 109371.078125 125.090714 57924.445312 137.834076 57143.449219 153.112198 57883.972656 223.197296 70656.796875 243.115677 66639.429688 245.480072 56413.835938 251.80481 54239.9375 274.156311 372972.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350202 PEPMASS=274.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2c(O)cccc2C(=O)O)cc1 INCHI=InChI=1S/C15H15NO4/c1-20-11-7-5-10(6-8-11)9-16-14-12(15(18)19)3-2-4-13(14)17/h2-8,16-17H,9H2,1H3,(H,18,19) INCHIAUX=LJEYNCKUNFLBNQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350202 SCANS=7175 52.03175 11488.15918 55.076771 11070.816406 58.873161 9225.37793 65.37941 10252.962891 66.653618 10483.844727 77.039291 11825.575195 78.04718 60579.285156 86.447639 12988.548828 91.054688 57537.457031 92.549461 31983.021484 95.049461 40014.652344 105.045326 17397.576172 106.041397 18974.470703 107.978653 14131.819336 121.026337 26468.3125 121.046654 117324.03125 121.050659 97520.695312 121.06488 19864808.0 121.079277 118760.453125 121.083214 136214.046875 121.087967 38343.824219 121.098267 25029.261719 121.108421 18044.654297 125.525459 12057.708008 136.075668 45873.890625 137.079361 17604.951172 138.081345 21973.296875 139.495895 12081.375977 140.08168 25636.337891 150.091599 24246.443359 151.094498 13327.230469 152.096741 20048.345703 162.091934 17668.251953 179.093628 18105.332031 181.099274 15837.65332 182.107208 17815.101562 197.104828 18725.466797 199.110458 65061.488281 205.200287 13283.649414 212.117325 24409.101562 217.969666 12977.912109 238.133957 17581.189453 256.085999 47676.523438 256.143494 29005.302734 274.122467 20835.228516 274.154175 558680.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350203 PEPMASS=195.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNNC(C)=O)cc1 INCHI=InChI=1S/C10H14N2O2/c1-8(13)12-11-7-9-3-5-10(14-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,12,13) INCHIAUX=COVCNLSIMAWNIQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350203 SCANS=7176 55.05492 4568.366699 62.36898 1536.690552 64.057251 1902.876587 64.171303 2004.61438 65.227226 1542.44458 69.04541 3729.66626 71.520981 1746.451782 73.065514 12341.539062 75.34272 1683.651611 78.047119 4877.12793 87.055733 6191.255859 89.060226 3223.595215 89.071503 57307.945312 91.054802 4653.192871 95.049797 2955.37207 95.97805 1736.005493 96.884811 2192.699951 105.037247 35905.648438 106.042313 2440.39502 107.049492 19329.667969 110.060333 8115.045898 111.063797 7775.742188 114.003563 1973.364014 121.046654 9305.500977 121.050827 8588.362305 121.064911 1573967.125 121.083099 10226.100586 121.098938 2620.457764 122.070389 2074.391113 136.075638 17680.009766 168.167953 2935.829346 178.0867 2650.600098 195.105087 17755.869141 195.122528 4233.323242 195.156677 16426.283203 END IONS BEGIN IONS TITLE=CCMSLIB00016350204 PEPMASS=195.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNNC(C)=O)cc1 INCHI=InChI=1S/C10H14N2O2/c1-8(13)12-11-7-9-3-5-10(14-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,12,13) INCHIAUX=COVCNLSIMAWNIQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350204 SCANS=7177 54.289581 2938.042969 58.54887 2201.875488 60.045029 3690.604492 60.112019 2211.810547 65.456223 2242.763672 69.041672 4574.75293 69.045479 134102.78125 69.049393 4198.042969 78.047218 7346.504883 80.679512 2550.807373 85.101692 3926.610352 86.105217 2569.299316 87.05584 297552.40625 87.060066 4238.834961 87.06144 5765.341309 89.038597 2471.839111 89.060204 5536.859863 89.07151 55946.273438 90.238373 2499.477783 91.05452 12281.952148 92.55098 4243.756836 95.049553 6817.129883 99.739433 2739.764404 104.777763 2961.685547 106.041107 3294.311035 107.049438 30874.244141 108.057243 26407.556641 109.052422 5058.306152 109.064934 12221.460938 110.06044 94390.125 111.057388 5783.548828 111.063667 89578.898438 121.026382 4596.003418 121.041138 7340.074707 121.046494 18052.917969 121.050713 24547.849609 121.064934 3408434.0 121.083107 21245.386719 121.098686 5091.805664 122.068451 5901.221191 123.108543 4777.470703 125.078583 2829.883789 132.080688 6339.102539 134.060242 3956.865967 136.067383 14045.276367 136.075592 621162.9375 168.166245 16360.457031 172.494492 2669.302246 178.085953 10750.71875 180.86586 2663.858154 195.112152 8031.25 195.15741 255908.921875 195.175385 7806.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016350205 PEPMASS=256.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ncnc3nc[nH]c23)cc1 INCHI=InChI=1S/C13H13N5O/c1-19-10-4-2-9(3-5-10)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18) INCHIAUX=JNRWSGYVASKILI-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350205 SCANS=7178 76.730103 1928.604858 89.060478 3980.908691 92.54998 12454.192383 94.666321 1811.462036 100.190132 2244.612305 101.042374 6201.780273 101.796577 2163.306396 111.055397 6733.147949 117.037277 5826.591309 121.064888 520078.3125 124.085358 2018.881226 130.068329 5017.90918 133.085693 5213.051758 138.06601 66121.015625 138.102264 4021.054199 146.063553 2261.018066 148.061539 37694.460938 239.147171 3873.279541 256.114502 192121.859375 256.201843 3313.141357 256.274475 3279.888184 256.299133 13616.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016350206 PEPMASS=388.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=LZNPQLJNXKVMMY-SCFUHWHPSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350206 SCANS=7179 57.930519 2253.445312 67.925194 2182.205811 78.584122 2519.837402 92.548599 10207.526367 92.555092 6981.981445 105.635597 2800.203857 110.655861 2285.274414 115.03907 2419.654297 121.064827 312984.5625 121.072372 5490.087402 122.067802 2750.814209 124.086594 4229.652832 143.379929 2828.056885 148.061508 25790.511719 150.077316 5124.505371 168.828125 2336.592773 218.34758 2652.605469 237.000198 2705.104248 256.118652 656240.375 256.173798 3984.301514 269.141968 4480.061523 278.609314 2767.626953 388.10675 3628.71167 388.160553 233589.953125 388.213928 5367.529297 END IONS BEGIN IONS TITLE=CCMSLIB00016350207 PEPMASS=388.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C18H21N5O5/c1-27-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)28-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=LZNPQLJNXKVMMY-SCFUHWHPSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350207 SCANS=7180 53.664921 2117.947266 56.826679 2022.473389 66.071831 1990.766235 68.935402 2745.565186 78.330429 2552.510498 89.06028 53668.148438 92.549828 3992.26416 92.554497 2887.194824 99.193466 2656.612793 107.070282 3773.775391 108.485909 2677.446533 109.753983 2335.708984 115.558792 2142.619873 121.06488 382590.46875 121.819077 2174.70752 122.068268 49113.804688 128.985809 2321.609375 133.085785 78382.585938 136.061646 2626.193604 136.075394 3679.155518 148.061722 23339.005859 174.281036 2258.155518 177.111954 29249.572266 186.502106 3049.704102 202.971954 2449.871826 239.148712 3392.80542 256.118774 468542.0 269.143494 4505.304199 271.156158 6102.785156 283.175781 3216.126709 327.200043 4768.296875 371.226471 34397.59375 388.160706 166392.53125 388.231018 7334.041016 END IONS BEGIN IONS TITLE=CCMSLIB00016350208 PEPMASS=230.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ccc(O)cc2)cc1 INCHI=InChI=1S/C14H15NO2/c1-17-14-8-2-11(3-9-14)10-15-12-4-6-13(16)7-5-12/h2-9,15-16H,10H2,1H3 INCHIAUX=MIZVFVARBVQZAV-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350208 SCANS=7181 51.023941 370783.6875 52.031719 268465.53125 77.039291 381542.25 78.04705 1314520.0 91.054787 1534369.75 92.55072 1244103.5 92.901627 222897.1875 95.0495 957952.0625 105.044632 254808.921875 106.042061 494574.59375 107.049438 2106746.5 121.031914 381653.90625 121.036148 507660.8125 121.04142 1272504.375 121.046669 3317090.25 121.050636 2735200.5 121.064903 530898400.0 121.0793 2992855.25 121.083252 3184050.25 121.093079 552839.5625 121.099083 522878.03125 121.201202 271160.0 122.068062 921191.8125 124.075752 4370386.5 136.07634 308591.59375 138.791306 304529.375 230.106628 531939.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350209 PEPMASS=486.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C24H27N3O6S/c1-24(2)19(23(31)32)27-21(30)18(22(27)34-24)26-20(29)17(14-6-8-15(28)9-7-14)25-12-13-4-10-16(33-3)11-5-13/h4-11,17-19,22,25,28H,12H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=HFPYPZVTDFMEHG-SOUXKNCUSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350209 SCANS=7182 78.047173 26003.923828 91.054558 38443.820312 92.548248 14014.816406 92.55426 22583.486328 95.049583 17949.058594 106.04216 15526.630859 114.001343 37697.976562 121.041344 40229.296875 121.046593 88189.007812 121.050797 63765.976562 121.064873 14389209.0 121.083038 96022.859375 121.099052 18208.277344 121.960663 8288.186523 122.067497 15405.387695 157.195251 8617.916016 160.042389 26616.814453 205.167587 8795.915039 208.042969 13358.521484 280.098541 12439.398438 364.095978 8315.289062 430.576843 10034.603516 486.171722 39764.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016350210 PEPMASS=486.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C24H27N3O6S/c1-24(2)19(23(31)32)27-21(30)18(22(27)34-24)26-20(29)17(14-6-8-15(28)9-7-14)25-12-13-4-10-16(33-3)11-5-13/h4-11,17-19,22,25,28H,12H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=HFPYPZVTDFMEHG-SOUXKNCUSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350210 SCANS=7183 51.02396 47361.347656 52.031601 52125.375 53.803459 20507.529297 60.79805 20407.308594 61.00835 23062.314453 77.039436 24284.392578 77.127121 25444.328125 78.04715 97028.617188 79.652222 24140.292969 85.535004 23412.023438 91.054573 147527.125 92.549301 97485.632812 92.555748 50243.945312 95.049294 73871.03125 105.044594 29488.933594 106.041611 46142.820312 114.001152 122051.195312 120.425087 75797.046875 121.041412 123621.21875 121.046577 332344.53125 121.050713 238327.625 121.064903 50170524.0 121.083122 303797.0 121.709427 79004.375 134.059875 38866.785156 135.405533 27298.423828 147.874725 28905.078125 160.043076 30232.59375 180.04924 26361.46875 208.041901 39235.835938 208.458237 28211.931641 280.098236 47217.9375 364.094757 30217.947266 429.822266 28070.294922 486.16864 113567.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016350211 PEPMASS=486.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C24H27N3O6S/c1-24(2)19(23(31)32)27-21(30)18(22(27)34-24)26-20(29)17(14-6-8-15(28)9-7-14)25-12-13-4-10-16(33-3)11-5-13/h4-11,17-19,22,25,28H,12H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=HFPYPZVTDFMEHG-SOUXKNCUSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350211 SCANS=7184 51.02388 8701.524414 52.03191 8588.985352 55.097031 6785.325195 57.9212 6130.993164 72.986237 5438.770508 77.039627 13292.811523 78.04702 44559.710938 89.038528 10073.808594 90.047127 7773.230469 91.054703 48929.628906 91.434731 7333.442871 92.549782 28554.167969 95.049507 24712.486328 105.044617 9095.573242 106.041862 12973.827148 114.001068 49703.453125 120.427101 9484.362305 121.026459 15040.009766 121.036011 17508.095703 121.046516 116540.742188 121.050751 69757.554688 121.064919 17256182.0 121.083069 101573.203125 121.088577 41878.84375 121.092957 20938.025391 121.098869 19436.625 121.707474 7134.803223 122.067802 54005.191406 122.246033 8013.660645 124.087173 11332.368164 125.232391 7466.010254 135.079514 8605.868164 160.042725 29549.240234 177.065475 6875.371094 205.062225 8000.25 209.274017 8026.782227 211.072754 7220.689941 213.091324 12099.057617 242.117004 8575.521484 244.132477 9227.25293 256.135956 7319.071289 269.144043 13397.600586 280.100098 20061.935547 349.085297 8615.269531 364.094666 8816.908203 365.196411 19280.830078 393.800995 8107.697266 486.168243 20284.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016350212 PEPMASS=508.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)cc1 INCHI=InChI=1S/C24H27N3O6S/c1-24(2)19(23(31)32)27-21(30)18(22(27)34-24)26-20(29)17(14-6-8-15(28)9-7-14)25-12-13-4-10-16(33-3)11-5-13/h4-11,17-19,22,25,28H,12H2,1-3H3,(H,26,29)(H,31,32)/t17?,18-,19+,22-/m1/s1 INCHIAUX=HFPYPZVTDFMEHG-SOUXKNCUSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350212 SCANS=7185 53.621609 2405.124512 56.46088 3078.262207 57.6926 2374.295654 59.62801 2336.978516 60.45295 2208.146729 85.026993 2503.871338 92.550247 3102.195068 121.064903 106308.414062 121.073647 5495.130859 126.065987 10179.483398 147.05397 2755.844238 150.141968 2861.818115 160.072922 33364.058594 182.024384 134708.1875 182.04071 6060.165527 200.03299 3065.288086 207.429016 2744.516846 212.031494 48476.84375 223.050201 3882.568115 230.041046 3594.828857 241.385345 3153.355713 242.117142 27661.984375 243.977524 2932.794434 264.099182 205715.359375 267.041443 14144.410156 267.216919 2880.571045 282.109528 4142.668945 293.089722 6253.387695 327.07724 4164.454102 349.114777 28636.955078 371.066345 4517.866699 404.192993 3213.708984 436.166534 10103.387695 461.009705 3175.823242 508.150024 40690.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016350213 PEPMASS=468.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C18H22N5O8P/c1-29-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(25)14(24)12(31-18)7-30-32(26,27)28/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1 INCHIAUX=BOXRLRLRCYPHMC-SCFUHWHPSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350213 SCANS=7186 50.605171 1912.913574 52.01392 2727.134277 66.019638 2524.147705 66.758034 1901.549438 69.870338 2376.849854 75.540352 2568.551758 92.552116 8599.69043 95.416153 2507.888428 97.028664 9298.599609 107.020851 2636.126709 121.064873 411088.90625 148.061615 33176.171875 164.070206 4766.633301 171.963409 3429.885742 198.972488 2841.947998 231.877518 2373.681641 256.118774 440106.90625 295.259216 2809.129639 337.251953 4047.243408 397.308868 9200.762695 468.126709 48429.703125 468.189728 2813.117432 END IONS BEGIN IONS TITLE=CCMSLIB00016350214 PEPMASS=490.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1 INCHI=InChI=1S/C18H22N5O8P/c1-29-11-4-2-10(3-5-11)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(25)14(24)12(31-18)7-30-32(26,27)28/h2-5,8-9,12,14-15,18,24-25H,6-7H2,1H3,(H,19,20,21)(H2,26,27,28)/t12-,14-,15-,18-/m1/s1 INCHIAUX=BOXRLRLRCYPHMC-SCFUHWHPSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:1941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350214 SCANS=7187 50.482891 2157.870361 54.456329 3223.561279 63.48003 1980.475098 68.777313 2548.834961 84.334541 2741.967529 92.551491 5761.802734 97.056023 3058.375977 99.47052 2776.574219 119.010429 15584.06543 120.966362 26829.3125 121.064873 40202.371094 234.997437 24189.275391 246.454254 2786.508301 256.118958 15305.352539 278.100708 149643.921875 278.131653 5072.093262 370.149902 29231.726562 490.109528 46336.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016350215 PEPMASS=470.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C24H27N3O5S/c1-24(2)19(23(30)31)27-21(29)18(22(27)33-24)26-20(28)17(15-7-5-4-6-8-15)25-13-14-9-11-16(32-3)12-10-14/h4-12,17-19,22,25H,13H2,1-3H3,(H,26,28)(H,30,31)/t17-,18-,19+,22-/m1/s1 INCHIAUX=JNBIEUCODWAJNA-NXWNEQKCSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350215 SCANS=7188 52.031689 69146.992188 70.55648 59081.414062 75.152588 57755.871094 78.047058 133279.09375 91.054718 218696.0625 92.550682 393642.3125 95.049843 159582.5625 104.967484 72176.796875 120.055733 68850.367188 120.422409 92646.632812 121.026337 109707.390625 121.046432 587797.3125 121.050827 339190.625 121.064873 86189832.0 121.079193 498364.5 121.082939 632589.625 121.092949 94621.054688 121.098473 123264.984375 121.713112 71353.328125 129.749313 61386.265625 160.042542 74666.53125 280.098541 145362.6875 348.328247 68201.53125 470.174957 129998.273438 477.903961 75011.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016350216 PEPMASS=470.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C24H27N3O5S/c1-24(2)19(23(30)31)27-21(29)18(22(27)33-24)26-20(28)17(15-7-5-4-6-8-15)25-13-14-9-11-16(32-3)12-10-14/h4-12,17-19,22,25H,13H2,1-3H3,(H,26,28)(H,30,31)/t17-,18-,19+,22-/m1/s1 INCHIAUX=JNBIEUCODWAJNA-NXWNEQKCSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350216 SCANS=7189 51.02396 121528.164062 52.031639 71226.0 54.72683 55692.382812 69.683357 62402.078125 73.579918 57657.679688 73.747711 68893.796875 74.684624 58578.75 77.039223 61515.636719 78.047089 296900.875 78.100456 63064.066406 91.054443 368061.25 92.548653 203822.296875 92.554916 207438.171875 95.049454 236319.71875 106.041718 135656.828125 107.666206 82208.421875 121.030647 227338.828125 121.041321 381645.46875 121.046654 940141.875 121.050781 779687.6875 121.064934 162911488.0 121.08326 1042150.0625 121.088409 359282.28125 121.093758 247553.34375 121.10405 175429.640625 122.067627 157001.265625 159.200027 63522.078125 160.042816 204945.328125 165.899979 72499.164062 189.065155 94556.890625 194.154892 104751.796875 255.557724 80264.53125 280.101105 215195.3125 348.096436 86487.882812 470.174988 271077.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016350217 PEPMASS=244.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ccc(OC)cc2)cc1 INCHI=InChI=1S/C15H17NO2/c1-17-14-7-3-12(4-8-14)11-16-13-5-9-15(18-2)10-6-13/h3-10,16H,11H2,1-2H3 INCHIAUX=BLQPPHRONOIFIJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350217 SCANS=7190 51.02383 41830.203125 52.03178 55763.550781 70.819901 32323.220703 74.305557 31697.855469 77.039574 55930.503906 78.046768 220434.15625 87.595879 31372.152344 91.054649 215476.171875 92.550056 218790.625 94.510323 37565.457031 95.049393 125894.265625 102.576782 32305.669922 106.041718 68677.4375 107.049438 167041.578125 120.420464 41975.035156 120.427467 72170.476562 120.924751 40176.691406 121.025848 89063.914062 121.036118 118335.726562 121.046417 583848.0625 121.050774 317216.625 121.06488 82326384.0 121.083023 496772.59375 121.088516 223021.125 121.099113 142677.203125 121.708 51450.53125 122.068047 818043.75 137.083008 179325.125 138.0914 478272.4375 244.128555 349261.5625 244.246048 94600.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016350218 PEPMASS=364.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)n2)cc1 INCHI=InChI=1S/C17H21N3O6/c1-25-11-4-2-10(3-5-11)8-18-13-6-7-20(17(24)19-13)16-15(23)14(22)12(9-21)26-16/h2-7,12,14-16,21-23H,8-9H2,1H3,(H,18,19,24)/t12-,14-,15-,16-/m1/s1 INCHIAUX=GUCJRNZJUJWJEM-DTZQCDIJSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350218 SCANS=7191 50.015999 6523.696289 51.023918 10716.988281 52.03178 10363.419922 77.039337 5901.929688 78.046944 35449.078125 88.471542 5929.518555 91.054733 40132.949219 93.070343 7866.661621 95.04953 27874.955078 98.59391 7265.328125 106.041733 23063.304688 120.080757 34145.542969 120.423714 11364.686523 121.021606 9997.40625 121.030869 23167.167969 121.046677 106596.710938 121.050713 97255.742188 121.064934 17382840.0 121.079353 87016.914062 121.083366 110520.8125 121.093712 24085.888672 121.103851 23747.421875 122.067818 14761.899414 124.050629 109348.0 134.060043 25599.462891 135.080704 19481.324219 136.075699 87715.835938 166.121979 9001.183594 232.088547 9429.448242 232.107803 650932.125 232.142471 9579.890625 242.117249 642371.9375 243.125305 22650.626953 256.132965 29933.984375 312.586914 8229.90625 332.666229 7072.564453 364.187805 14434.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016350219 PEPMASS=484.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2nc3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1 INCHI=InChI=1S/C18H22N5O9P/c1-30-10-4-2-9(3-5-10)6-19-18-21-15-12(16(26)22-18)20-8-23(15)17-14(25)13(24)11(32-17)7-31-33(27,28)29/h2-5,8,11,13-14,17,24-25H,6-7H2,1H3,(H2,27,28,29)(H2,19,21,22,26)/t11-,13-,14-,17-/m1/s1 INCHIAUX=OQCGDSRFGSDSNM-LSCFUAHRSA-N PUBMED=p-Anisaldehyde_Amine_batch4_P4_A9.mzML:scan:2493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350219 SCANS=7192 83.30555 2368.954346 92.547974 3042.763184 92.55291 4972.39209 97.029007 6318.232422 106.274094 2414.003906 121.064873 126226.054688 121.073593 5908.518555 125.293533 2602.586914 145.609329 2828.198975 164.056396 95388.859375 192.605469 2708.046631 264.882294 3037.089844 272.113647 137271.53125 276.82251 2911.501953 348.451874 2862.430176 418.465271 3416.199951 456.89624 3324.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016350220 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-5-6-7-8(2)11-9(3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=LQRAPMICRDZDGA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350220 SCANS=7193 56.050369 24142.259766 57.070751 124905.679688 57.0737 3656.021484 63.044998 1585.328369 71.086327 7009.54834 72.081573 4527.99707 73.011307 6997.987793 75.027031 2319.196289 86.096977 16620.001953 89.042633 2538.820557 90.02951 2624.664795 90.032013 3163.150879 90.037773 143542.21875 90.043182 3656.859863 90.055496 491923.75 92.033203 3779.147461 92.552567 4215.936523 97.101608 5580.910156 101.00605 3476.677979 104.053581 2952.746826 118.032257 44666.0625 118.068382 6756.766602 120.028084 7012.433594 126.127823 12329.28125 129.11026 5320.530273 132.101898 7991.685059 142.159058 49148.863281 143.080688 2964.318604 143.117645 2453.306396 145.104218 7693.270508 146.059753 2366.16333 146.136841 5817.891113 156.17482 2018.731079 160.094086 3647.069092 160.115311 258464.578125 170.09935 7438.397461 188.09079 7679.875 188.110138 80490.484375 188.128265 7345.853027 188.146423 142211.28125 188.1642 380795.4375 188.199203 15945.323242 END IONS BEGIN IONS TITLE=CCMSLIB00016350221 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-5-6-7-8(2)11-9(3)10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=LQRAPMICRDZDGA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350221 SCANS=7194 52.9048 184554.109375 55.061069 200428.421875 57.070759 20044084.0 57.0728 362996.75 57.073662 629483.375 63.847721 203678.90625 81.058037 271572.5 90.055511 67368480.0 92.550308 464223.0 93.629593 230569.0625 142.159073 3513642.5 188.164337 45917940.0 194.336746 238677.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016350222 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-3-4-5-7-10(2)17-13(15)16-9-6-8-11(14)12(18)19/h10-11H,3-9,14H2,1-2H3,(H,18,19)(H3,15,16,17) INCHIAUX=OZJBBSCXHQITAM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350222 SCANS=7195 53.544209 3738.553223 53.896091 2897.766602 55.055241 5056.175781 57.07077 66774.070312 57.073299 6197.891602 58.06601 66708.867188 60.053471 5330.752441 60.056499 86881.734375 68.050568 4874.327148 68.306374 4162.841797 69.070847 5556.210938 70.065903 525218.875 71.049767 9579.233398 72.081543 341517.8125 74.024353 39274.847656 84.081543 15184.283203 86.096947 9156.154297 88.076218 7861.581055 92.553864 4356.713867 97.0765 92090.859375 98.060471 38565.464844 98.097038 7189.648926 99.044258 3941.569336 112.075958 78797.960938 112.087273 359826.0 112.099258 3930.747803 112.112396 302956.96875 113.071167 31194.693359 114.055649 7779.237305 114.102867 708838.6875 114.127998 49234.582031 115.086868 54402.21875 116.05397 5783.807129 116.070847 875698.0625 116.143333 20270.966797 116.665077 4001.83252 118.065376 10817.939453 118.077271 4682.522461 118.086449 369674.53125 128.081985 6790.250977 128.143478 612761.8125 129.10231 732902.125 129.556564 4609.242676 130.08696 19640.527344 130.097488 444582.9375 130.123215 12361.772461 132.080811 435864.46875 132.123978 4454.71582 140.081818 14444.817383 141.065796 14689.292969 142.086243 350337.65625 144.080643 30801.984375 146.060028 174571.046875 150.47403 4305.128418 157.097214 72942.945312 157.133224 37692.960938 158.082657 17377.451172 158.092438 607673.375 158.101624 13643.422852 158.117462 1497263.875 159.091476 4300.374023 168.174622 115519.585938 170.059433 12065.454102 170.190186 546846.0625 174.111343 16356.598633 175.091721 8342.078125 175.107544 352889.84375 175.141541 6418.716309 182.190613 5007.606445 186.184433 4772.694824 188.070511 572860.4375 195.185623 7816.708496 196.169968 29718.095703 210.19632 10545.000977 212.2117 12261.041992 213.195801 56488.25 214.179947 1883626.375 215.472458 4055.813477 227.153915 10738.025391 227.223633 94164.851562 228.195663 11093.960938 229.23851 48568.40625 231.207413 5415.11377 255.217285 117762.4375 255.242996 107937.195312 256.13269 7400.242676 256.201111 28717.658203 256.226105 8136.380371 263.677582 4413.172852 273.161255 321649.21875 273.226257 2087039.0 273.254517 411965.6875 273.302338 6978.534668 273.307465 5022.376465 END IONS BEGIN IONS TITLE=CCMSLIB00016350223 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-3-4-5-7-10(2)17-13(15)16-9-6-8-11(14)12(18)19/h10-11H,3-9,14H2,1-2H3,(H,18,19)(H3,15,16,17) INCHIAUX=OZJBBSCXHQITAM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350223 SCANS=7196 58.90559 2230.484375 85.896637 2890.038818 92.047462 8197.978516 92.549896 3381.996582 92.554558 3420.543701 101.512398 2309.25 102.230164 2257.348145 118.601089 2483.824219 120.839722 2579.871094 135.052841 3989.774902 137.068466 7299.479004 138.052429 49752.792969 139.0 65185.105469 150.06398 11336.811523 152.079132 16289.514648 158.963638 2983.089111 162.06366 609747.25 163.047577 13526.80957 164.141129 3932.85376 168.174286 7758.723633 171.233978 2371.059326 178.082016 5176.016602 179.090088 12636.337891 180.074188 423602.09375 190.156448 34843.46875 194.114822 14778.46582 203.089661 4040.729736 207.182709 2984.098633 208.166626 3369.790039 217.168716 4436.283203 218.152008 7803.271973 229.238907 3233.327148 235.177826 208306.828125 236.161804 420223.25 249.204956 11918.80957 251.220856 4232.080566 253.187424 11775.90625 254.108185 5078.003906 254.135971 300617.40625 254.181625 3377.944336 254.190201 4497.562988 260.173126 4045.410645 277.199677 531544.3125 278.184021 21419.306641 295.210083 830604.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350224 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-3-4-5-7-10(2)17-11(12(18)19)8-6-9-16-13(14)15/h10-11,17H,3-9H2,1-2H3,(H,18,19)(H4,14,15,16) INCHIAUX=BVTCJLLPAAZEFZ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350224 SCANS=7197 53.544209 3738.553223 53.896091 2897.766602 55.055241 5056.175781 57.07077 66774.070312 57.073299 6197.891602 58.06601 66708.867188 60.053471 5330.752441 60.056499 86881.734375 68.050568 4874.327148 68.306374 4162.841797 69.070847 5556.210938 70.065903 525218.875 71.049767 9579.233398 72.081543 341517.8125 74.024353 39274.847656 84.081543 15184.283203 86.096947 9156.154297 88.076218 7861.581055 92.553864 4356.713867 97.0765 92090.859375 98.060471 38565.464844 98.097038 7189.648926 99.044258 3941.569336 112.075958 78797.960938 112.087273 359826.0 112.099258 3930.747803 112.112396 302956.96875 113.071167 31194.693359 114.055649 7779.237305 114.102867 708838.6875 114.127998 49234.582031 115.086868 54402.21875 116.05397 5783.807129 116.070847 875698.0625 116.143333 20270.966797 116.665077 4001.83252 118.065376 10817.939453 118.077271 4682.522461 118.086449 369674.53125 128.081985 6790.250977 128.143478 612761.8125 129.10231 732902.125 129.556564 4609.242676 130.08696 19640.527344 130.097488 444582.9375 130.123215 12361.772461 132.080811 435864.46875 132.123978 4454.71582 140.081818 14444.817383 141.065796 14689.292969 142.086243 350337.65625 144.080643 30801.984375 146.060028 174571.046875 150.47403 4305.128418 157.097214 72942.945312 157.133224 37692.960938 158.082657 17377.451172 158.092438 607673.375 158.101624 13643.422852 158.117462 1497263.875 159.091476 4300.374023 168.174622 115519.585938 170.059433 12065.454102 170.190186 546846.0625 174.111343 16356.598633 175.091721 8342.078125 175.107544 352889.84375 175.141541 6418.716309 182.190613 5007.606445 186.184433 4772.694824 188.070511 572860.4375 195.185623 7816.708496 196.169968 29718.095703 210.19632 10545.000977 212.2117 12261.041992 213.195801 56488.25 214.179947 1883626.375 215.472458 4055.813477 227.153915 10738.025391 227.223633 94164.851562 228.195663 11093.960938 229.23851 48568.40625 231.207413 5415.11377 255.217285 117762.4375 255.242996 107937.195312 256.13269 7400.242676 256.201111 28717.658203 256.226105 8136.380371 263.677582 4413.172852 273.161255 321649.21875 273.226257 2087039.0 273.254517 411965.6875 273.302338 6978.534668 273.307465 5022.376465 END IONS BEGIN IONS TITLE=CCMSLIB00016350225 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-3-4-5-7-10(2)17-11(12(18)19)8-6-9-16-13(14)15/h10-11,17H,3-9H2,1-2H3,(H,18,19)(H4,14,15,16) INCHIAUX=BVTCJLLPAAZEFZ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350225 SCANS=7198 58.90559 2230.484375 85.896637 2890.038818 92.047462 8197.978516 92.549896 3381.996582 92.554558 3420.543701 101.512398 2309.25 102.230164 2257.348145 118.601089 2483.824219 120.839722 2579.871094 135.052841 3989.774902 137.068466 7299.479004 138.052429 49752.792969 139.0 65185.105469 150.06398 11336.811523 152.079132 16289.514648 158.963638 2983.089111 162.06366 609747.25 163.047577 13526.80957 164.141129 3932.85376 168.174286 7758.723633 171.233978 2371.059326 178.082016 5176.016602 179.090088 12636.337891 180.074188 423602.09375 190.156448 34843.46875 194.114822 14778.46582 203.089661 4040.729736 207.182709 2984.098633 208.166626 3369.790039 217.168716 4436.283203 218.152008 7803.271973 229.238907 3233.327148 235.177826 208306.828125 236.161804 420223.25 249.204956 11918.80957 251.220856 4232.080566 253.187424 11775.90625 254.108185 5078.003906 254.135971 300617.40625 254.181625 3377.944336 254.190201 4497.562988 260.173126 4045.410645 277.199677 531544.3125 278.184021 21419.306641 295.210083 830604.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350226 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-4-5-6-8(2)13-9(11(15)16)7-10(12)14/h8-9,13H,3-7H2,1-2H3,(H2,12,14)(H,15,16) INCHIAUX=VXQNUWMSBPPVHV-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350226 SCANS=7199 51.418549 39438.34375 53.377071 33309.980469 56.05014 52994.6875 57.068359 42420.292969 57.07074 1287620.875 57.07275 32328.039062 58.074181 37851.425781 60.045238 102681.921875 70.029518 71953.429688 71.088783 33221.105469 72.752167 39682.160156 74.024384 2597107.25 74.027931 46598.867188 82.569321 40244.617188 86.097008 957134.5 87.055893 5567029.0 87.060226 80074.460938 87.061493 88949.65625 87.100311 487011.03125 87.127533 45797.695312 88.039864 706197.4375 92.549187 87646.828125 92.554642 82912.226562 98.024597 54290.054688 102.048409 99180.257812 102.055359 3139793.5 116.034508 1434135.375 116.070877 86963.9375 129.102249 116252.71875 132.101944 445472.875 133.060791 12514736.0 133.105576 345062.65625 150.829361 40042.410156 172.133041 13802148.0 175.109299 49542.878906 185.164734 1933567.375 185.189575 50522.554688 185.209167 281493.3125 186.147888 55465.003906 214.143478 520531.40625 231.170181 17319930.0 231.213898 1352462.625 231.240265 42963.972656 231.24588 46033.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016350227 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-4-5-6-8(2)13-9(11(15)16)7-10(12)14/h8-9,13H,3-7H2,1-2H3,(H2,12,14)(H,15,16) INCHIAUX=VXQNUWMSBPPVHV-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350227 SCANS=7200 50.136181 5116.149902 50.330791 4682.909668 54.936619 4858.148438 56.050301 7956.208984 56.067261 5847.720703 57.068489 10983.521484 57.07074 371260.28125 57.073601 13471.568359 57.791691 10774.893555 59.03278 5918.493652 60.04528 28494.123047 65.941116 4772.794434 70.029388 19673.666016 70.065903 26307.285156 74.024361 720843.8125 86.092331 5520.449219 86.09687 32025.119141 87.05584 1464336.0 88.039848 179712.25 88.045174 8455.789062 92.552063 13836.700195 98.023987 16380.741211 102.055321 831209.875 102.062279 16544.390625 115.087029 37203.921875 116.022057 7848.992676 116.034431 432883.9375 116.070801 58042.414062 116.143944 9022.498047 123.606033 6291.159668 123.614304 7591.646973 129.102188 12221.733398 129.142075 6412.880371 130.031204 7176.584961 130.085953 6137.34668 132.065506 9458.748047 133.040054 19603.224609 133.06073 3299164.25 165.821548 6023.07666 168.136887 6951.880859 172.102356 27143.302734 172.13298 3557729.5 172.157471 17376.621094 172.163864 29315.859375 185.164627 518320.125 186.148376 6829.97168 213.195435 33034.808594 214.124435 10542.121094 214.143555 145036.96875 214.178055 42766.472656 231.121902 25371.892578 231.170044 4260453.5 231.207413 53720.460938 231.217392 19027.666016 239.752151 6916.376953 END IONS BEGIN IONS TITLE=CCMSLIB00016350228 PEPMASS=253.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-3-4-5-6-8(2)13-9(11(15)16)7-10(12)14/h8-9,13H,3-7H2,1-2H3,(H2,12,14)(H,15,16) INCHIAUX=VXQNUWMSBPPVHV-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350228 SCANS=7201 57.070839 2428.944092 60.336319 2029.776489 61.687649 1923.435669 63.286942 2469.702148 66.482536 2424.717773 73.60775 2028.889648 83.060951 6985.251465 88.413147 2322.128418 92.553467 7100.319336 95.061127 12662.100586 110.021538 17022.845703 110.071564 85516.84375 112.087303 9297.235352 120.989647 26646.076172 133.725082 3125.940186 136.075516 2945.605713 137.078918 5019.305176 138.016098 472487.625 138.125137 8809.375977 150.125275 235667.90625 155.042542 8621.878906 156.076614 57093.949219 164.140945 22375.888672 165.053589 5768.335449 166.05806 7077.784668 168.136032 30860.798828 174.148804 3996.634277 174.782089 2438.384033 182.082291 2659.38501 183.08432 4867.95166 191.151855 4652.847168 194.078247 8217.236328 194.086746 5248.32666 194.115067 1247720.375 194.151581 9470.046875 207.169144 14969.005859 208.129303 5514.12207 208.160263 4390.931641 208.180603 136292.609375 209.162262 32192.667969 209.182663 6385.70166 210.196213 9582.150391 212.125229 8259.960938 218.115128 31118.259766 225.67807 2212.341797 231.255859 2507.537598 235.141296 19457.011719 253.15181 1119895.25 253.195694 8309.745117 253.2052 3764.163574 254.185974 168343.78125 254.213135 5421.485352 END IONS BEGIN IONS TITLE=CCMSLIB00016350229 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-3-4-5-6-8(2)12-9(11(15)16)7-10(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=STBWENUQQKSTTK-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350229 SCANS=7202 56.063519 70436.046875 57.070759 6453234.5 57.37133 60666.199219 62.762409 62420.488281 70.02948 124410.148438 71.1922 69368.453125 74.024384 6376850.5 75.892342 65376.058594 88.039864 17993122.0 92.549919 193083.78125 92.554657 76669.007812 102.055397 255137.515625 115.086288 92674.6875 116.034447 18690842.0 116.070732 142160.265625 117.07431 98813.5625 133.060715 84816.976562 134.023773 353419.21875 134.044754 43675804.0 136.248001 71908.328125 157.060028 82524.90625 172.132874 1767887.75 173.136398 107587.976562 180.108414 99778.59375 186.1483 844847.375 214.199066 209675.25 215.18364 314898.65625 232.106323 224833.90625 232.154083 27767654.0 232.203186 214034.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350230 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-9(2)13-10(12(16)17)7-8-11(14)15/h9-10,13H,3-8H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=GXEUAZABCAWZQK-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350230 SCANS=7203 51.054371 20982.71875 56.050461 40756.898438 57.07077 956973.6875 57.073589 33786.03125 57.728321 21292.253906 58.074131 69791.015625 60.508289 22176.714844 60.576111 19579.904297 62.860191 22306.451172 64.037231 22966.017578 73.182007 19676.958984 73.893646 19996.228516 84.044998 3148840.5 84.081444 94810.0 85.028877 67642.367188 85.042732 32170.953125 85.048332 350308.21875 85.084877 76039.8125 88.02211 41962.664062 92.549316 117528.078125 92.555542 39388.414062 101.07132 174425.53125 102.055344 2649572.25 102.074547 85324.476562 103.05896 33973.523438 116.143478 53792.640625 117.146988 59264.90625 130.029984 59551.023438 130.049911 10660865.0 130.086517 158391.9375 131.016418 27306.074219 131.034805 137816.109375 131.04361 66471.492188 131.053406 3366203.0 131.063751 47113.230469 131.089905 151166.234375 131.22821 25519.363281 147.076416 414815.4375 148.043671 232198.75 148.060333 5616072.5 148.079712 324145.75 183.157364 218075.796875 183.192978 26040.085938 186.148361 28704.222656 196.189255 30579.822266 199.180481 76796.085938 200.164276 423234.4375 200.183762 876667.4375 217.734085 25369.443359 228.21376 48232.285156 229.162689 393365.28125 229.197647 141426.53125 240.508011 27460.359375 246.169357 9032779.0 246.189819 4681718.5 246.222672 319113.5625 246.241714 21048.740234 250.860855 31302.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016350231 PEPMASS=246.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-9(2)13-10(12(16)17)7-8-11(14)15/h9-10,13H,3-8H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=GXEUAZABCAWZQK-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350231 SCANS=7204 56.050652 96551.203125 57.006222 29404.466797 57.068531 48796.566406 57.070759 1949178.5 57.073589 84868.09375 57.57011 25840.90625 58.074162 276449.96875 58.70607 27627.396484 58.82151 29847.416016 60.006409 29879.103516 61.546299 61055.382812 70.06575 39378.757812 79.656113 35796.453125 84.044998 7458015.0 84.081741 53560.308594 84.500641 35824.234375 85.028976 170352.484375 85.042473 110640.75 85.048286 1920702.375 86.032257 67997.257812 92.551918 43926.695312 101.07132 852684.5625 102.055344 4159081.25 102.06601 61494.980469 102.069206 47668.625 102.074181 427567.3125 103.05851 182907.453125 105.490997 29988.318359 116.143806 258020.796875 117.147079 350780.40625 130.029724 192598.8125 130.049942 32616526.0 130.070389 218109.96875 130.086716 188098.046875 130.104736 33851.148438 131.032944 189504.328125 131.036545 62603.371094 131.053452 16177564.0 131.090073 120630.90625 137.734772 33113.722656 147.076324 2226964.0 148.003922 122892.617188 148.060364 8672321.0 148.078903 1511039.25 155.162552 48794.953125 171.07576 54842.550781 180.434967 47475.6875 182.153656 142738.84375 183.157349 1113703.125 199.180557 483521.15625 200.164368 751363.4375 200.183456 4766089.0 212.062241 32033.851562 228.15799 87945.101562 229.162628 2197325.25 229.199341 130540.21875 229.241608 31879.625 246.115082 395768.1875 246.168793 11035928.0 246.188889 26012276.0 246.228363 307399.375 246.241974 190366.3125 246.256424 71169.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016350232 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-4-5-6-9(2)14-10(12(16)17)7-8-11(13)15/h9-10,14H,3-8H2,1-2H3,(H2,13,15)(H,16,17) INCHIAUX=JWVPXVYILGBVEA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350232 SCANS=7205 56.050449 24870.128906 57.068401 14367.217773 57.070751 512319.8125 60.273991 12605.570312 61.304699 25763.310547 62.50581 13152.273438 67.054939 12381.555664 70.065849 133923.125 82.102661 12654.354492 84.044983 316070.4375 84.049713 24588.125 84.081413 7000690.0 84.089493 41413.402344 84.091904 52373.597656 85.065224 27406.753906 86.097031 62710.304688 92.550179 40395.53125 94.065964 19681.125 95.049599 22978.242188 101.071259 80238.484375 101.10791 53009.625 102.055382 28665.998047 102.091629 93463.515625 111.092102 26086.082031 112.076057 151648.6875 113.060059 28990.705078 114.103058 20746.734375 114.129227 13175.125 116.070557 15509.751953 116.143677 426491.8125 116.150597 10683.496094 129.102325 752945.8125 129.112213 24890.582031 130.049957 2250245.5 130.05777 35469.6875 130.086288 7858388.0 130.106186 53876.117188 147.076172 186301.296875 147.112762 536972.125 147.124756 24550.710938 148.948502 14878.294922 154.302246 14748.050781 182.155014 71426.859375 182.190231 440454.4375 184.204941 20470.646484 186.094711 32565.529297 195.185822 68169.6875 199.163177 20755.873047 199.18042 280928.375 199.216721 142059.328125 200.200943 73790.226562 209.201004 94351.359375 214.180969 16907.732422 227.211548 1181709.75 227.228989 21256.763672 228.158661 107315.671875 228.195679 2385946.75 245.14418 51491.28125 245.152359 31000.556641 245.185913 1470991.0 245.222107 10198692.0 245.273804 81168.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016350233 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-4-5-6-9(2)14-10(12(16)17)7-8-11(13)15/h9-10,14H,3-8H2,1-2H3,(H2,13,15)(H,16,17) INCHIAUX=JWVPXVYILGBVEA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350233 SCANS=7206 50.107498 125698.375 50.224918 104634.0 50.398701 120489.820312 52.273399 114987.03125 57.070782 2202376.25 61.295471 250923.828125 70.065971 265283.4375 74.374748 124644.585938 78.928162 113563.226562 84.045013 15772656.0 84.081306 909041.5625 85.028954 500109.8125 85.052803 140411.0625 89.513802 121232.664062 92.554466 293989.8125 100.112572 149685.8125 101.071342 3961550.25 101.078087 174902.671875 102.05529 1441087.5 109.817398 143598.359375 116.143661 1472942.625 129.102509 253013.421875 130.024384 181305.671875 130.049942 113841032.0 130.06575 583684.3125 130.070297 706136.0 130.07608 334845.5 130.08638 2149220.25 147.07637 10348839.0 148.060486 199476.640625 154.157639 177638.59375 182.153976 3760630.0 186.148621 309401.96875 195.184982 189543.5625 199.161011 183006.9375 199.18045 13722821.0 227.212189 247527.234375 228.141144 85596.859375 228.159241 6119875.5 228.193161 1110680.375 245.18576 83482424.0 245.225388 1911108.75 245.239105 287481.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016350234 PEPMASS=267.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-4-5-6-9(2)14-10(12(16)17)7-8-11(13)15/h9-10,14H,3-8H2,1-2H3,(H2,13,15)(H,16,17) INCHIAUX=JWVPXVYILGBVEA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350234 SCANS=7207 57.72612 12342.008789 59.88834 13190.771484 62.975159 12440.944336 66.791344 17119.234375 81.01899 16490.789062 92.548859 19380.8125 92.553978 33655.894531 112.737083 13271.319336 122.162453 15684.227539 123.053001 16697.744141 124.037033 792807.875 124.044792 14697.272461 151.047684 209002.640625 152.031769 534036.9375 169.057907 41017.589844 197.783981 14766.363281 200.456665 16398.154297 205.168304 21440.890625 221.162308 63388.488281 222.14537 87568.484375 223.17778 99328.859375 226.141647 38689.285156 232.414474 16832.679688 232.440811 13725.891602 249.157059 3022138.25 250.11441 24294.996094 250.141083 819149.6875 259.266144 15471.102539 267.108917 34919.488281 267.167633 6384446.5 268.152191 61677.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016350235 PEPMASS=267.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-3-4-5-6-9(2)14-10(12(16)17)7-8-11(13)15/h9-10,14H,3-8H2,1-2H3,(H2,13,15)(H,16,17) INCHIAUX=JWVPXVYILGBVEA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350235 SCANS=7208 54.392281 1541.921143 92.55246 3480.151367 98.984741 3633.540771 121.084473 3008.829346 124.03685 19538.617188 134.056198 1933.880127 145.089676 5194.803711 151.047302 4389.988281 152.031448 14873.824219 159.081482 3016.253418 168.091797 2379.025146 209.183945 21715.304688 222.146011 3235.951172 241.264114 2404.496338 249.156982 84662.109375 250.14122 21648.427734 265.191406 9726.892578 267.167664 212906.390625 267.203186 34517.433594 267.230865 2228.11377 268.150146 2632.751709 END IONS BEGIN IONS TITLE=CCMSLIB00016350236 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-3-4-5-6-8(2)10-7-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12) INCHIAUX=XAZICOBYASVISU-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350236 SCANS=7209 51.72213 74452.265625 52.482121 76410.84375 57.07077 12729554.0 70.730614 85460.21875 72.081467 164190.390625 76.031082 169680.25 76.040031 29992428.0 76.813049 80685.84375 86.096962 83897.6875 90.037689 944901.125 92.552467 313959.21875 118.032333 734810.875 118.086082 115574.796875 128.143555 606907.5 130.585999 79343.257812 146.099808 715645.875 174.094345 649836.9375 174.148804 13063772.0 178.352966 78062.109375 189.890244 91482.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016350237 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-3-4-5-6-8(2)10-7-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12) INCHIAUX=XAZICOBYASVISU-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350237 SCANS=7210 55.05513 33129.84375 56.383801 19886.927734 56.465439 20604.615234 57.070759 1822299.625 72.077438 52617.804688 72.08152 1703022.0 72.085632 30852.355469 76.040024 4595160.0 86.097023 631400.75 86.102119 41416.058594 92.551231 58523.898438 92.719727 19754.78125 97.947456 20841.640625 115.750832 24369.826172 118.077606 26869.119141 118.086472 1244946.75 118.095062 44509.089844 128.143433 2281245.25 128.153198 54636.796875 129.10228 178398.953125 132.101852 172839.828125 174.117386 31525.742188 174.148758 5527253.5 176.964371 29997.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016350238 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-5-6-7-8-11(4)15-9-12(17)16-13(10(2)3)14(18)19/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1 INCHIAUX=QJRRDDPNJXSWHO-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350238 SCANS=7211 54.033352 1846.061646 56.917561 1570.747925 56.920448 1688.423218 57.070438 1941.183472 58.065899 2724.972656 59.876801 1539.637695 60.056419 2292.927246 64.482788 2201.275879 66.115791 1833.51001 70.066116 11952.991211 70.069077 2073.111328 72.081573 18822.060547 90.976837 2194.58252 92.550926 2314.119141 97.076714 2592.868652 111.536507 1738.39502 112.087349 12872.571289 114.102829 25370.214844 116.070953 21332.259766 118.086441 23028.568359 128.133835 2023.478271 128.143356 44252.167969 128.342117 2434.084229 129.102249 47492.402344 130.097504 14312.964844 132.080505 5458.82666 135.116592 2076.099854 140.595047 1800.348999 142.086258 3874.921631 157.097305 5150.277832 158.0923 23613.904297 170.19046 17086.064453 175.053772 3193.884521 175.107468 20849.474609 188.070709 4824.333008 214.179962 44122.929688 229.238098 2522.665527 255.218323 4536.636719 256.203186 2815.186035 273.162628 4304.585938 273.227631 86745.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016350239 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-5-6-7-8-11(4)15-9-12(17)16-13(10(2)3)14(18)19/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1 INCHIAUX=QJRRDDPNJXSWHO-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350239 SCANS=7212 56.38139 2661.659424 57.070839 6445.611816 57.46101 2826.23584 58.89632 2786.943115 60.056492 8796.854492 70.065849 32311.554688 72.081497 25730.548828 92.551521 7029.250977 97.076736 6294.745605 98.060692 4066.71167 112.087112 34545.527344 114.102722 64830.535156 115.0867 6767.066895 116.070793 47137.882812 118.086533 21560.552734 128.143387 36616.539062 128.151932 4117.155273 129.10231 37075.207031 130.097641 42566.503906 132.080811 4151.630859 148.593628 3530.526855 157.097549 5236.987793 158.092194 63625.625 162.050308 6336.029297 170.190094 41487.640625 175.107071 19669.496094 210.049255 22263.054688 214.179977 121789.835938 227.223282 10183.092773 234.121582 5225.009766 255.219101 10448.566406 266.460358 3647.071533 273.228821 260512.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016350240 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-5-6-7-8-11(4)15-9-12(17)16-13(10(2)3)14(18)19/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1 INCHIAUX=QJRRDDPNJXSWHO-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350240 SCANS=7213 55.055 949066.6875 57.068169 1065353.125 57.070782 13555986.0 57.073441 446922.40625 58.06601 26258434.0 59.94175 623524.1875 65.921852 581923.5625 68.303268 731307.0625 72.081543 44589580.0 72.08477 790904.9375 72.08564 1246248.875 109.34079 748048.25 112.855133 731354.75 118.086479 162361408.0 127.706596 984268.8125 128.143463 246030832.0 129.102295 314614592.0 129.12207 2317149.5 157.097122 38605752.0 161.912033 815807.0 175.107635 171865456.0 227.212051 6179619.0 234.428055 795603.125 273.137817 1108849.375 273.155548 2523272.5 273.21698 405905856.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350241 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-5-6-7-8-11(4)15-9-12(17)16-13(10(2)3)14(18)19/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1 INCHIAUX=QJRRDDPNJXSWHO-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350241 SCANS=7214 55.055069 255584.65625 57.068119 516802.6875 57.070789 5714552.5 57.073429 255302.078125 58.06303 437683.0 58.066029 11685135.0 58.06852 167762.375 58.069031 243648.953125 58.557892 198198.890625 62.25021 205380.53125 65.053047 216976.78125 68.303223 268190.25 72.081551 22178158.0 72.085663 683634.8125 72.087486 346233.0 83.167427 228072.640625 86.636597 219653.296875 92.552994 1719546.75 118.086517 68364504.0 128.143524 98241272.0 129.082291 1004027.875 129.087143 559083.125 129.102356 129864848.0 129.122269 767414.25 129.77034 272192.5625 155.307007 325070.71875 156.951904 293230.96875 157.084137 560520.625 157.097198 14032566.0 175.107681 59867716.0 227.211639 2854496.25 273.13797 564379.125 273.155853 987619.0625 273.217072 138720368.0 273.266083 618788.625 273.278809 1027240.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350242 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-5-6-7-8-11(4)15-9-12(17)16-13(10(2)3)14(18)19/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1 INCHIAUX=QJRRDDPNJXSWHO-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:4825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350242 SCANS=7215 53.547771 1631.965698 54.245129 1983.392334 55.151569 1684.890991 57.070808 5045.22998 58.065929 7609.666992 61.06744 1678.181641 64.790047 1949.855347 70.065742 4183.021973 72.081497 14161.100586 73.618668 2225.865479 76.165421 2111.749512 88.022148 2904.792236 92.551941 8051.29541 112.087181 8014.11084 114.102821 12826.651367 115.032677 31462.878906 116.070793 9846.323242 118.086479 59442.875 128.133591 3042.72583 128.143478 114395.351562 128.153397 2993.62915 129.09462 2677.00415 129.102234 115769.304688 130.097626 7762.709961 132.080719 24147.130859 133.827942 2246.179688 142.086182 21632.054688 142.159714 3394.923584 144.080902 2794.718506 146.059479 5873.071777 148.042618 14900.462891 150.054245 2334.421387 154.24707 2073.755127 157.09729 17997.226562 158.091904 11982.144531 170.190536 10609.995117 175.041626 1566.960205 175.053513 130760.65625 175.091934 3419.426758 175.107544 81511.953125 175.123413 2334.887451 188.070679 31327.900391 214.179977 30488.144531 255.217209 2919.112793 273.139099 2536.758789 273.162872 179609.546875 273.216095 243411.671875 273.297607 6566.844727 END IONS BEGIN IONS TITLE=CCMSLIB00016350243 PEPMASS=295.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-5-6-7-8-11(4)15-9-12(17)16-13(10(2)3)14(18)19/h10-11,13,15H,5-9H2,1-4H3,(H,16,17)(H,18,19)/t11?,13-/m0/s1 INCHIAUX=QJRRDDPNJXSWHO-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350243 SCANS=7216 73.798782 3575.120117 92.550331 9147.053711 128.143036 4631.857422 140.068039 195128.375 140.084061 3194.938721 150.052673 5726.089355 150.124466 3362.5896 181.094528 3385.160889 196.130646 293544.03125 215.077026 2594.994873 233.655579 2498.473145 295.129913 7774.96582 295.198822 1050173.125 313.212097 3208.554199 END IONS BEGIN IONS TITLE=CCMSLIB00016350244 PEPMASS=254.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-3-4-5-6-10(2)16-12(13(17)18)7-11-8-14-9-15-11/h8-10,12,16H,3-7H2,1-2H3,(H,14,15)(H,17,18) INCHIAUX=DTTRTALPCXLVBW-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350244 SCANS=7217 52.044621 199282.328125 57.070759 1110376.625 57.073189 99399.5625 57.67329 71435.351562 58.065929 271893.3125 63.54554 204775.8125 77.854523 69836.046875 79.216888 71084.46875 81.0457 107317.6875 82.052879 392916.125 83.060997 5411604.0 83.068352 97224.078125 86.066681 70768.625 88.834747 74200.65625 92.551643 207003.59375 93.045341 522757.3125 95.060867 6700615.5 95.069878 114406.53125 95.941788 73899.40625 99.423553 86287.039062 101.226707 80493.226562 110.046913 110746.757812 110.05587 354876.375 110.059013 244925.828125 110.071609 51291292.0 110.08728 375468.5 111.055458 196548.03125 112.087242 5343187.5 116.143402 198986.09375 128.143417 828951.625 138.066101 499202.875 138.102463 1468926.0 139.050186 324525.5625 156.076736 31534598.0 170.190308 89581.554688 172.133057 305587.15625 208.128159 195001.046875 208.139999 520816.71875 208.14801 429475.875 208.180725 76398120.0 208.213348 396970.71875 208.221634 542685.1875 210.19632 6140307.0 232.35289 80205.78125 233.007523 83775.960938 236.175598 758242.375 254.115067 243861.609375 254.130524 591685.875 254.141937 378638.375 254.186035 87141440.0 254.23027 526025.75 254.241043 685976.1875 254.256714 253121.234375 254.289932 103242.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016350245 PEPMASS=254.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-3-4-5-6-10(2)16-12(13(17)18)7-11-8-14-9-15-11/h8-10,12,16H,3-7H2,1-2H3,(H,14,15)(H,17,18) INCHIAUX=DTTRTALPCXLVBW-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350245 SCANS=7218 53.783081 161894.671875 54.153381 153570.5 57.070728 935976.875 57.24646 166639.734375 58.074631 167655.1875 59.992882 157511.3125 63.545658 230516.609375 64.978668 189671.609375 70.220131 168887.375 83.060989 4651769.0 92.549431 409388.46875 92.554916 396864.59375 93.045227 557981.375 95.060829 5462474.0 109.572548 204980.265625 110.071571 41498748.0 112.08728 4270802.0 118.594147 197302.71875 128.143723 1003680.625 138.06601 484507.71875 138.102432 1024165.4375 139.049759 352834.71875 156.076706 26768868.0 172.132828 382256.875 184.948914 204893.25 208.180664 67638816.0 210.196243 5314878.0 236.175583 725377.375 254.132874 314415.125 254.1418 762607.125 254.185928 92839840.0 254.240921 712446.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350246 PEPMASS=276.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-3-4-5-6-10(2)16-12(13(17)18)7-11-8-14-9-15-11/h8-10,12,16H,3-7H2,1-2H3,(H,14,15)(H,17,18) INCHIAUX=DTTRTALPCXLVBW-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350246 SCANS=7219 61.300579 7986.056641 67.09568 7449.624023 69.040649 24739.697266 74.665863 7665.018066 86.653717 10727.887695 92.547157 18107.917969 92.553482 53639.160156 105.042503 21930.367188 110.071854 17129.359375 117.030273 10049.333008 117.042587 613630.25 122.925484 13822.59082 129.102402 10179.707031 129.146866 13464.50293 130.10585 11127.462891 132.053268 1270350.0 133.022537 12706.541016 133.037323 837105.5 133.060959 723033.625 134.068832 418293.53125 134.079117 16189.220703 149.032181 20449.119141 150.125229 106611.929688 161.032135 80722.875 168.135941 17784.992188 176.972137 8781.264648 177.051163 25406.263672 177.11145 10407.43457 178.034912 9742.511719 178.058594 323837.3125 178.987976 16837.482422 194.101608 6201.152344 194.115082 412586.90625 195.123383 16997.886719 196.998276 16006.251953 208.180313 51516.703125 216.180542 11465.21875 230.162689 233899.8125 232.178192 171517.140625 248.173462 43852.714844 258.157471 709503.25 258.197998 12840.951172 276.034637 12665.21875 276.105225 74160.953125 276.119385 55947.695312 276.167999 11493783.0 276.217346 67614.835938 276.229858 69881.460938 276.267365 21922.464844 294.178955 22284.578125 298.264374 8444.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016350247 PEPMASS=216.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C11H21NOS/c1-3-4-5-6-9(2)12-10-7-8-14-11(10)13/h9-10,12H,3-8H2,1-2H3/t9?,10-/m0/s1 INCHIAUX=OIYOPPMUXCIRIO-AXDSSHIGSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350247 SCANS=7220 54.034988 77680.3125 55.055168 251905.0 56.0476 96710.140625 56.0504 2622276.5 56.05299 56114.105469 57.07077 12389773.0 61.95866 67980.078125 68.406303 84080.007812 70.065933 265087.625 71.069107 147629.140625 72.081543 15338632.0 72.089783 114312.046875 73.011292 673932.9375 74.152603 98523.046875 89.042747 124861.726562 90.013542 135463.828125 90.019638 129878.492188 90.022873 170132.1875 90.026253 538636.3125 90.037773 75571952.0 90.047127 323210.84375 90.049431 536348.875 90.05275 186867.75 92.550797 538670.0625 96.16198 94091.320312 97.101799 185941.765625 100.021957 449855.8125 101.005699 576088.5 116.070976 307605.34375 117.074333 354468.15625 118.01017 125750.875 118.01519 431409.5 118.032356 56804736.0 118.04583 194648.625 118.049942 347589.59375 118.073997 290591.65625 118.076767 380381.8125 118.079941 329626.59375 118.086456 16091757.0 118.103996 112012.984375 121.123466 87298.023438 145.104599 673694.5625 146.583847 85533.828125 153.890091 86482.070312 166.815918 81409.585938 170.190353 3493767.5 170.822235 94730.421875 188.146637 15731738.0 198.13031 106811.523438 216.141602 32402378.0 216.196503 21237906.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350248 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H27NO2/c1-5-7-8-9-11(4)14-12(13(15)16)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H,15,16)/t10-,11?,12-/m0/s1 INCHIAUX=PEUXQDHIHFCYEG-PRWSFJOGSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350248 SCANS=7221 56.655781 23670.666016 57.070751 1047781.5625 57.07362 31916.919922 57.538349 41525.570312 58.066231 49943.507812 65.468353 18982.666016 70.065857 726766.6875 72.081573 215896.46875 73.011459 36202.605469 79.10936 21473.519531 79.230843 20793.369141 89.041641 21022.955078 92.548843 26415.189453 92.553497 32679.935547 97.101547 38928.304688 101.005859 57257.136719 104.034866 39849.042969 104.038513 131937.65625 104.053207 20110034.0 104.064407 95606.171875 104.067772 127274.8125 114.037392 341428.28125 121.525459 26355.849609 130.085846 44350.601562 131.089371 32753.732422 132.027237 91289.59375 132.047745 13736395.0 132.063751 57965.183594 132.068466 91399.59375 132.101654 234627.484375 145.104874 76455.507812 169.83403 22742.740234 170.190201 94085.609375 202.162125 667215.125 230.109436 115663.601562 230.157089 16119673.0 230.207199 532972.8125 230.247223 99330.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016350249 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H27NO2/c1-5-7-8-9-11(4)14-12(13(15)16)10(3)6-2/h10-12,14H,5-9H2,1-4H3,(H,15,16)/t10-,11?,12-/m0/s1 INCHIAUX=PEUXQDHIHFCYEG-PRWSFJOGSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350249 SCANS=7222 55.055161 12796.295898 56.050121 54474.929688 57.05801 26364.849609 57.068481 32512.181641 57.070759 1252435.25 57.551979 32273.044922 58.066132 15760.769531 67.055237 9845.042969 69.070633 497284.09375 69.076172 6732.594727 71.086487 11243.664062 74.024712 6736.615234 74.097107 11380.595703 75.032516 9296.204102 85.710327 8499.910156 85.714378 9231.830078 86.064697 7573.809082 86.073273 21295.224609 86.079727 27036.121094 86.082863 66726.5 86.086029 169991.390625 86.088287 126213.78125 86.097008 27098464.0 86.105667 205982.46875 86.107803 196099.28125 86.111023 62387.0625 86.114098 36928.613281 86.117706 37333.007812 86.12059 4267.18457 86.126381 7054.048828 86.141777 6413.753418 86.200722 6478.473633 86.481262 7275.109863 86.486397 11412.036133 92.55249 14667.370117 98.096642 10207.525391 104.053284 66587.164062 114.091919 9823.444336 114.12812 22440.613281 115.074944 6194.924316 116.144211 5781.04834 132.047852 33534.5 132.080902 82317.726562 132.085403 59599.25 132.101944 14375514.0 132.118073 88289.3125 132.122559 93902.375 132.128677 35509.273438 132.140427 15407.913086 142.158051 10892.652344 158.117538 6386.525391 184.205887 4276799.5 184.232422 23714.845703 184.240295 27062.611328 228.523834 8653.129883 230.136459 19722.248047 230.150253 30751.544922 230.162582 117443.703125 230.211258 16787682.0 230.248428 143406.265625 230.25856 121157.789062 230.272675 37063.796875 230.286407 20028.0 230.300552 16625.646484 END IONS BEGIN IONS TITLE=CCMSLIB00016350250 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-12(13(16)17)9-6-7-10-14/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=WLKDWKJHOKOLIN-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350250 SCANS=7223 53.252022 11476.475586 53.90979 13618.716797 54.219669 13003.791992 56.050461 23826.140625 56.953629 13252.28418 57.070759 325123.5625 61.295601 26653.876953 64.74337 14972.337891 69.71788 13359.989258 70.065826 231499.125 70.276131 14145.214844 84.044991 1647626.875 84.048767 32773.417969 84.076347 38344.335938 84.081383 720599.8125 84.085373 10019.358398 85.02877 53269.023438 88.039848 43881.738281 92.549698 87571.5625 100.112579 28586.255859 101.071274 400549.8125 102.055267 247322.921875 103.247566 16722.496094 104.234558 15309.719727 112.038849 19644.5625 112.076599 24253.210938 112.518639 14103.553711 116.070847 30345.257812 116.143692 228477.25 129.102234 50961.257812 130.018539 23394.365234 130.029327 83746.453125 130.049911 12570343.0 130.070114 77520.023438 130.077667 30671.117188 130.086258 1461915.375 147.076309 1282355.875 147.112854 43643.488281 148.060822 33007.5 154.158264 19608.613281 168.174728 59597.054688 171.075546 28211.851562 175.073502 16373.914062 178.160172 26144.337891 182.154007 398510.75 182.18898 35436.90625 185.164383 16344.569336 186.148499 213996.546875 195.185455 134433.40625 199.180344 1757285.75 209.412262 15488.982422 213.194275 17358.529297 227.2117 152414.78125 228.159042 660190.6875 228.195587 702115.3125 228.21376 11065.703125 245.132828 66466.554688 245.145233 30316.751953 245.185715 9496227.0 245.221619 1229524.125 245.25351 18904.248047 245.258499 21803.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016350251 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-12(13(16)17)9-6-7-10-14/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=WLKDWKJHOKOLIN-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350251 SCANS=7224 56.050529 28928.332031 56.6395 17027.740234 57.068119 39579.550781 57.07077 460225.6875 57.073601 17572.888672 57.820061 16612.691406 67.055138 19793.597656 68.705048 19780.0625 69.560333 16945.699219 70.065903 73632.570312 80.991211 18173.214844 84.04509 156326.078125 84.070923 30510.21875 84.081398 6833849.5 84.085312 108865.320312 84.091614 41732.65625 85.065376 33254.285156 86.096962 69220.367188 91.196663 17709.046875 92.551819 129632.726562 95.049431 21468.626953 96.285896 19078.027344 101.071663 50157.613281 102.055077 19608.96875 102.091713 127479.59375 112.076042 163458.78125 114.102623 34738.074219 116.143661 434052.875 116.645561 22103.947266 129.10228 662465.9375 130.049927 1235854.25 130.066437 43505.402344 130.086288 7718972.0 130.106277 49318.648438 147.076935 103635.335938 147.112656 512798.40625 182.154617 40752.144531 182.190353 418613.03125 186.094986 40477.410156 195.185303 43676.003906 199.180206 143744.328125 199.216949 184098.75 200.200455 160693.15625 209.201355 87734.195312 227.211517 1158708.625 228.158737 92454.9375 228.195679 2350620.0 228.213409 28064.96875 245.145264 34676.839844 245.152679 25368.050781 245.186386 889112.3125 245.222092 11274528.0 245.27359 75023.75 245.288879 41876.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016350252 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-12(13(16)17)9-6-7-10-14/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=WLKDWKJHOKOLIN-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350252 SCANS=7225 51.35968 5482.605957 56.050411 9695.638672 57.070728 176146.59375 59.98035 6072.913086 61.304649 6913.223145 62.266548 4944.100586 70.065567 8992.269531 84.07103 15963.234375 84.081352 2547997.5 84.205833 5589.933105 85.065361 22711.185547 86.096977 30376.296875 92.551849 39512.03125 94.065628 7489.930664 101.107628 19797.496094 102.091957 30470.621094 109.622704 6147.269043 112.075943 64663.589844 116.135429 8132.405762 116.143547 172925.8125 129.102188 249292.28125 130.050888 7875.418945 130.07869 41164.828125 130.086212 2894824.5 130.106201 15143.924805 147.112656 177489.5 147.123367 5444.035156 155.967087 6631.655273 177.06926 9226.96582 182.190079 151760.03125 199.216553 75345.773438 200.200607 157537.3125 209.200912 25959.851562 216.377045 6818.811035 217.987579 6073.02832 227.211426 388328.90625 228.19548 801518.75 232.575226 6698.905762 245.039932 6339.275391 245.154053 11473.766602 245.169434 31632.533203 245.18187 30446.345703 245.22197 4741821.5 245.274719 31446.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016350253 PEPMASS=267.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-12(13(16)17)9-6-7-10-14/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=WLKDWKJHOKOLIN-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350253 SCANS=7226 54.140881 2056.246582 62.221081 2667.445312 62.968029 2073.835693 70.457108 2663.305176 70.561974 2245.0979 71.314949 2441.75293 72.76342 2374.575684 84.081398 2525.209229 92.550667 8031.967773 144.681366 2968.868652 152.068069 116959.5625 152.080811 4512.441406 169.094604 8591.318359 178.919296 2532.432373 188.068008 10410.161133 214.631226 2713.517822 221.198074 17812.275391 249.193466 23464.960938 250.177902 11865.089844 267.126617 23570.775391 267.142303 9988.273438 267.203888 2011817.75 267.262512 11340.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350254 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-10-7-6-9-12(14)13(16)17/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=BKTSKBZNANFLMK-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350254 SCANS=7227 53.252022 11476.475586 53.90979 13618.716797 54.219669 13003.791992 56.050461 23826.140625 56.953629 13252.28418 57.070759 325123.5625 61.295601 26653.876953 64.74337 14972.337891 69.71788 13359.989258 70.065826 231499.125 70.276131 14145.214844 84.044991 1647626.875 84.048767 32773.417969 84.076347 38344.335938 84.081383 720599.8125 84.085373 10019.358398 85.02877 53269.023438 88.039848 43881.738281 92.549698 87571.5625 100.112579 28586.255859 101.071274 400549.8125 102.055267 247322.921875 103.247566 16722.496094 104.234558 15309.719727 112.038849 19644.5625 112.076599 24253.210938 112.518639 14103.553711 116.070847 30345.257812 116.143692 228477.25 129.102234 50961.257812 130.018539 23394.365234 130.029327 83746.453125 130.049911 12570343.0 130.070114 77520.023438 130.077667 30671.117188 130.086258 1461915.375 147.076309 1282355.875 147.112854 43643.488281 148.060822 33007.5 154.158264 19608.613281 168.174728 59597.054688 171.075546 28211.851562 175.073502 16373.914062 178.160172 26144.337891 182.154007 398510.75 182.18898 35436.90625 185.164383 16344.569336 186.148499 213996.546875 195.185455 134433.40625 199.180344 1757285.75 209.412262 15488.982422 213.194275 17358.529297 227.2117 152414.78125 228.159042 660190.6875 228.195587 702115.3125 228.21376 11065.703125 245.132828 66466.554688 245.145233 30316.751953 245.185715 9496227.0 245.221619 1229524.125 245.25351 18904.248047 245.258499 21803.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016350255 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-10-7-6-9-12(14)13(16)17/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=BKTSKBZNANFLMK-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350255 SCANS=7228 56.050529 28928.332031 56.6395 17027.740234 57.068119 39579.550781 57.07077 460225.6875 57.073601 17572.888672 57.820061 16612.691406 67.055138 19793.597656 68.705048 19780.0625 69.560333 16945.699219 70.065903 73632.570312 80.991211 18173.214844 84.04509 156326.078125 84.070923 30510.21875 84.081398 6833849.5 84.085312 108865.320312 84.091614 41732.65625 85.065376 33254.285156 86.096962 69220.367188 91.196663 17709.046875 92.551819 129632.726562 95.049431 21468.626953 96.285896 19078.027344 101.071663 50157.613281 102.055077 19608.96875 102.091713 127479.59375 112.076042 163458.78125 114.102623 34738.074219 116.143661 434052.875 116.645561 22103.947266 129.10228 662465.9375 130.049927 1235854.25 130.066437 43505.402344 130.086288 7718972.0 130.106277 49318.648438 147.076935 103635.335938 147.112656 512798.40625 182.154617 40752.144531 182.190353 418613.03125 186.094986 40477.410156 195.185303 43676.003906 199.180206 143744.328125 199.216949 184098.75 200.200455 160693.15625 209.201355 87734.195312 227.211517 1158708.625 228.158737 92454.9375 228.195679 2350620.0 228.213409 28064.96875 245.145264 34676.839844 245.152679 25368.050781 245.186386 889112.3125 245.222092 11274528.0 245.27359 75023.75 245.288879 41876.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016350256 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-10-7-6-9-12(14)13(16)17/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=BKTSKBZNANFLMK-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350256 SCANS=7229 51.35968 5482.605957 56.050411 9695.638672 57.070728 176146.59375 59.98035 6072.913086 61.304649 6913.223145 62.266548 4944.100586 70.065567 8992.269531 84.07103 15963.234375 84.081352 2547997.5 84.205833 5589.933105 85.065361 22711.185547 86.096977 30376.296875 92.551849 39512.03125 94.065628 7489.930664 101.107628 19797.496094 102.091957 30470.621094 109.622704 6147.269043 112.075943 64663.589844 116.135429 8132.405762 116.143547 172925.8125 129.102188 249292.28125 130.050888 7875.418945 130.07869 41164.828125 130.086212 2894824.5 130.106201 15143.924805 147.112656 177489.5 147.123367 5444.035156 155.967087 6631.655273 177.06926 9226.96582 182.190079 151760.03125 199.216553 75345.773438 200.200607 157537.3125 209.200912 25959.851562 216.377045 6818.811035 217.987579 6073.02832 227.211426 388328.90625 228.19548 801518.75 232.575226 6698.905762 245.039932 6339.275391 245.154053 11473.766602 245.169434 31632.533203 245.18187 30446.345703 245.22197 4741821.5 245.274719 31446.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016350257 PEPMASS=267.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-3-4-5-8-11(2)15-10-7-6-9-12(14)13(16)17/h11-12,15H,3-10,14H2,1-2H3,(H,16,17) INCHIAUX=BKTSKBZNANFLMK-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350257 SCANS=7230 54.140881 2056.246582 62.221081 2667.445312 62.968029 2073.835693 70.457108 2663.305176 70.561974 2245.0979 71.314949 2441.75293 72.76342 2374.575684 84.081398 2525.209229 92.550667 8031.967773 144.681366 2968.868652 152.068069 116959.5625 152.080811 4512.441406 169.094604 8591.318359 178.919296 2532.432373 188.068008 10410.161133 214.631226 2713.517822 221.198074 17812.275391 249.193466 23464.960938 250.177902 11865.089844 267.126617 23570.775391 267.142303 9988.273438 267.203888 2011817.75 267.262512 11340.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350258 PEPMASS=248.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-4-5-6-7-10(2)13-11(12(14)15)8-9-16-3/h10-11,13H,4-9H2,1-3H3,(H,14,15)/t10?,11-/m0/s1 INCHIAUX=VMULGJTVHLAHLM-DTIOYNMSSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350258 SCANS=7231 50.495838 679241.375 54.90659 657004.3125 56.048409 557384.5625 56.050381 7287173.0 57.07077 30839538.0 57.073639 1067440.125 58.29348 627791.9375 62.041142 991189.0 62.264488 762530.875 65.519119 738120.6875 69.116577 740790.1875 72.421257 648897.125 73.011391 3692715.75 88.039757 1026190.4375 90.03775 212027072.0 90.049049 1224075.75 92.550613 1177682.0 100.021973 62547360.0 116.070877 3250045.75 118.032318 107908376.0 119.841164 861233.0625 132.04776 118624720.0 133.031921 10157653.0 145.104767 3057628.5 148.04216 763276.375 150.058289 188869552.0 171.119827 969685.375 188.146606 41824628.0 188.163879 1490139.0 198.131058 4523473.5 205.645294 743353.375 206.667175 761904.875 216.14209 1192125.75 230.157272 1302181.875 248.114868 3052469.0 248.167618 509209760.0 248.20842 2314596.75 248.22084 3680946.5 269.190552 825677.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350259 PEPMASS=248.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-4-5-6-7-10(2)13-11(12(14)15)8-9-16-3/h10-11,13H,4-9H2,1-3H3,(H,14,15)/t10?,11-/m0/s1 INCHIAUX=VMULGJTVHLAHLM-DTIOYNMSSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350259 SCANS=7232 55.25766 65739.195312 56.050381 2750601.25 57.07077 5467308.5 57.073601 208982.78125 57.074989 106370.179688 58.206791 68117.40625 61.011421 1113468.125 61.01387 112502.578125 61.43008 79047.90625 62.040958 156345.21875 74.024513 100107.921875 74.060837 204315.015625 84.044861 82288.367188 85.028847 178732.28125 87.026833 915447.9375 90.037758 188022.421875 92.548752 184096.9375 100.021973 109502.351562 102.055367 2783709.5 104.038979 138979.875 104.053253 30280964.0 105.001053 161452.109375 105.037277 185641.71875 116.143784 114797.984375 133.011185 336722.875 133.031815 50580556.0 133.047836 188855.171875 133.052887 390523.125 148.654114 81166.296875 150.0336 295196.40625 150.058319 40996424.0 150.077576 163158.71875 150.083511 297060.5625 154.158859 612183.125 173.199875 84497.3125 200.164307 663713.75 202.162277 5772156.0 248.099823 184269.734375 248.114456 504373.875 248.167694 73571280.0 248.209991 316626.28125 248.220932 514987.15625 248.281723 104485.984375 251.492859 92797.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016350260 PEPMASS=270.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-4-5-6-7-10(2)13-11(12(14)15)8-9-16-3/h10-11,13H,4-9H2,1-3H3,(H,14,15)/t10?,11-/m0/s1 INCHIAUX=VMULGJTVHLAHLM-DTIOYNMSSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350260 SCANS=7233 52.089142 1778.286743 67.536942 4170.817871 81.734306 2158.99585 90.834557 2127.683838 92.548737 3686.474854 92.55407 4317.824219 94.267868 1823.16626 110.071167 3030.63208 127.018967 17839.566406 127.043137 2812.243164 143.727509 2213.278809 147.425827 1940.53418 155.013458 25864.6875 168.094421 1954.199097 172.039871 12288.486328 172.097351 2192.837158 176.139954 2255.693604 208.18074 2809.021973 224.143936 2713.105225 224.181595 3172.789062 226.160248 2672.039551 256.042572 2104.088135 270.073273 3180.76123 270.088623 9167.457031 270.149567 1455257.125 270.182434 30492.726562 270.194763 17342.412109 270.211273 9573.242188 270.315735 7417.694336 288.158569 4804.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016350261 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-3-4-5-7-10(2)14-9-6-8-11(13)12(15)16/h10-11,14H,3-9,13H2,1-2H3,(H,15,16) INCHIAUX=QUDZNYXLIXRJPE-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350261 SCANS=7234 57.068249 5848.083496 57.070728 175633.125 60.045422 6612.047363 70.029457 8238.413086 70.065887 742366.4375 72.081749 6468.599121 74.024384 204762.3125 74.028603 8343.294922 80.473457 5904.537109 86.096992 27947.339844 87.047951 6609.479492 87.05587 424361.53125 87.092346 6443.525879 87.100342 7414.592285 88.039902 57242.59375 88.075981 7557.797363 91.445068 5565.521973 92.548409 10751.183594 92.554131 9064.299805 97.076508 21625.679688 102.04847 7793.960449 102.055351 233346.40625 111.306732 5432.336914 115.086838 822502.8125 116.026329 7271.38916 116.034508 144161.84375 116.070824 1376092.125 116.087868 8649.228516 116.143623 249039.28125 118.065659 10222.672852 132.101425 12177.894531 133.06076 971724.375 133.105438 8526.162109 134.044968 25223.371094 168.174652 116087.015625 172.133026 1067142.125 176.529144 5880.499023 185.149124 10413.982422 185.164688 142661.671875 186.148315 6323.896973 193.198059 6123.866211 211.971771 5929.706055 213.195892 1103564.875 214.144302 52888.820312 214.179886 2019144.25 214.221695 14995.554688 228.810303 7176.489258 231.169815 1302785.75 231.206436 971509.5 232.154083 17086.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016350262 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-3-4-5-7-10(2)14-9-6-8-11(13)12(15)16/h10-11,14H,3-9,13H2,1-2H3,(H,15,16) INCHIAUX=QUDZNYXLIXRJPE-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350262 SCANS=7235 57.068039 17923.419922 57.07069 154232.015625 57.07317 10907.547852 70.065887 2343501.5 71.049942 8788.555664 71.98291 12665.364258 72.081596 13362.845703 74.367172 9534.46582 83.965279 9453.675781 86.015373 20762.912109 87.092537 13070.395508 88.076286 16132.793945 92.551666 48303.09375 97.076401 39492.808594 115.08683 1302925.25 116.054199 26467.169922 116.070824 5171648.5 116.1436 964817.375 155.162781 9691.148438 168.17453 214494.25 174.637268 8895.835938 174.85083 10874.238281 174.921478 10001.882812 186.18544 53401.902344 195.18573 10901.359375 213.195892 1849290.625 214.179871 3335495.0 231.206482 4307162.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350263 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-3-4-5-7-10(2)14-9-6-8-11(13)12(15)16/h10-11,14H,3-9,13H2,1-2H3,(H,15,16) INCHIAUX=QUDZNYXLIXRJPE-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350263 SCANS=7236 64.152367 3850.078369 64.217484 3279.000977 67.645187 3549.909668 71.982742 16283.826172 85.427948 3717.246338 86.015442 30443.779297 103.593826 3532.350342 109.710716 3785.729736 118.593491 3834.185303 121.399849 3855.046143 138.05246 1359673.25 138.074326 9431.646484 156.062805 6320.729492 168.175278 6493.340332 178.757904 3987.839844 190.156708 18088.800781 194.115219 6110.158691 207.008469 4222.5 207.182693 4456.010254 235.177765 77959.132812 236.161819 321511.90625 253.188339 1809644.25 270.457062 4099.213867 END IONS BEGIN IONS TITLE=CCMSLIB00016350264 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-3-4-5-7-10(2)14-11(12(15)16)8-6-9-13/h10-11,14H,3-9,13H2,1-2H3,(H,15,16) INCHIAUX=CINOMFAFHFRKQP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350264 SCANS=7237 57.068249 5848.083496 57.070728 175633.125 60.045422 6612.047363 70.029457 8238.413086 70.065887 742366.4375 72.081749 6468.599121 74.024384 204762.3125 74.028603 8343.294922 80.473457 5904.537109 86.096992 27947.339844 87.047951 6609.479492 87.05587 424361.53125 87.092346 6443.525879 87.100342 7414.592285 88.039902 57242.59375 88.075981 7557.797363 91.445068 5565.521973 92.548409 10751.183594 92.554131 9064.299805 97.076508 21625.679688 102.04847 7793.960449 102.055351 233346.40625 111.306732 5432.336914 115.086838 822502.8125 116.026329 7271.38916 116.034508 144161.84375 116.070824 1376092.125 116.087868 8649.228516 116.143623 249039.28125 118.065659 10222.672852 132.101425 12177.894531 133.06076 971724.375 133.105438 8526.162109 134.044968 25223.371094 168.174652 116087.015625 172.133026 1067142.125 176.529144 5880.499023 185.149124 10413.982422 185.164688 142661.671875 186.148315 6323.896973 193.198059 6123.866211 211.971771 5929.706055 213.195892 1103564.875 214.144302 52888.820312 214.179886 2019144.25 214.221695 14995.554688 228.810303 7176.489258 231.169815 1302785.75 231.206436 971509.5 232.154083 17086.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016350265 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-3-4-5-7-10(2)14-11(12(15)16)8-6-9-13/h10-11,14H,3-9,13H2,1-2H3,(H,15,16) INCHIAUX=CINOMFAFHFRKQP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350265 SCANS=7238 57.068039 17923.419922 57.07069 154232.015625 57.07317 10907.547852 70.065887 2343501.5 71.049942 8788.555664 71.98291 12665.364258 72.081596 13362.845703 74.367172 9534.46582 83.965279 9453.675781 86.015373 20762.912109 87.092537 13070.395508 88.076286 16132.793945 92.551666 48303.09375 97.076401 39492.808594 115.08683 1302925.25 116.054199 26467.169922 116.070824 5171648.5 116.1436 964817.375 155.162781 9691.148438 168.17453 214494.25 174.637268 8895.835938 174.85083 10874.238281 174.921478 10001.882812 186.18544 53401.902344 195.18573 10901.359375 213.195892 1849290.625 214.179871 3335495.0 231.206482 4307162.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350266 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-3-4-5-7-10(2)14-11(12(15)16)8-6-9-13/h10-11,14H,3-9,13H2,1-2H3,(H,15,16) INCHIAUX=CINOMFAFHFRKQP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350266 SCANS=7239 64.152367 3850.078369 64.217484 3279.000977 67.645187 3549.909668 71.982742 16283.826172 85.427948 3717.246338 86.015442 30443.779297 103.593826 3532.350342 109.710716 3785.729736 118.593491 3834.185303 121.399849 3855.046143 138.05246 1359673.25 138.074326 9431.646484 156.062805 6320.729492 168.175278 6493.340332 178.757904 3987.839844 190.156708 18088.800781 194.115219 6110.158691 207.008469 4222.5 207.182693 4456.010254 235.177765 77959.132812 236.161819 321511.90625 253.188339 1809644.25 270.457062 4099.213867 END IONS BEGIN IONS TITLE=CCMSLIB00016350267 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-3-4-6-9-13(2)17-15(16(18)19)12-14-10-7-5-8-11-14/h5,7-8,10-11,13,15,17H,3-4,6,9,12H2,1-2H3,(H,18,19) INCHIAUX=GUKCSZRBBVGKCR-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350267 SCANS=7240 56.050282 71134.117188 57.068489 11676.981445 57.070759 360461.125 57.073601 14080.913086 58.80933 7331.946289 60.4958 5523.699219 67.132027 6148.710938 74.024384 292882.96875 75.027092 34697.597656 90.037819 15759.68457 91.054977 8600.625 92.552223 27380.525391 102.037529 7641.286621 102.048409 17115.103516 102.055367 477309.53125 102.062424 8796.206055 103.054741 42426.902344 104.053497 9703.137695 107.0494 27853.574219 114.127861 10925.983398 116.070892 6634.998047 120.080971 3994646.5 120.099007 24475.095703 130.085388 7710.634277 131.049133 191982.0 133.031815 18311.908203 136.042526 18842.185547 148.04245 29815.679688 149.026672 239938.84375 149.047073 8892.633789 149.059647 223020.5 154.158966 203257.328125 166.053726 81230.203125 166.086166 2327290.25 166.115143 20219.6875 171.012695 7070.272461 172.093338 8386.431641 172.133041 1220506.25 200.164307 744525.8125 200.183701 14807.285156 218.190125 282474.625 234.15181 35914.816406 246.151443 55778.484375 264.162476 1003432.5625 264.195007 2608933.5 264.217468 50424.121094 END IONS BEGIN IONS TITLE=CCMSLIB00016350268 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-3-4-6-9-13(2)17-15(16(18)19)12-14-10-7-5-8-11-14/h5,7-8,10-11,13,15,17H,3-4,6,9,12H2,1-2H3,(H,18,19) INCHIAUX=GUKCSZRBBVGKCR-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350268 SCANS=7241 55.05537 116235.398438 56.95377 94063.28125 57.070759 4684782.0 65.030403 84946.523438 66.047821 147607.703125 74.024529 211452.140625 77.039467 127045.609375 91.054749 181691.5625 92.552193 356871.0 102.055199 330618.53125 103.054573 1164006.625 106.145554 98733.4375 107.0495 662309.3125 120.063087 455169.78125 120.080971 85133152.0 120.09919 635748.1875 121.689308 94510.359375 126.848846 131073.15625 131.039093 148245.09375 131.049118 4130466.5 138.31459 100849.195312 148.075363 207691.6875 149.026764 184398.84375 149.059616 4074327.25 154.158569 148287.46875 166.056992 344123.90625 166.086166 46811624.0 166.11528 335262.84375 171.403839 105554.117188 172.132706 717902.875 200.164764 333206.0 218.190155 6035784.0 264.136749 315308.0 264.195496 53414044.0 264.240082 199331.296875 264.253967 446765.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016350269 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C12H23NO2/c1-3-4-5-7-10(2)13-9-6-8-11(13)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15) INCHIAUX=YTHAGQVCGIPMOD-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350269 SCANS=7242 53.544331 1260606.5 57.050949 460964.8125 57.068439 368620.4375 57.07077 16180833.0 57.073608 486262.34375 60.72134 513839.03125 70.06591 75985680.0 78.352753 526886.4375 87.924667 540664.6875 92.552391 1907741.875 116.070862 199737760.0 116.087669 889784.125 124.346367 527994.0 168.174591 29610350.0 214.136841 4210328.0 214.146881 3177238.0 214.179977 644714048.0 214.222595 3674873.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350270 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C12H23NO2/c1-3-4-5-7-10(2)13-9-6-8-11(13)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15) INCHIAUX=YTHAGQVCGIPMOD-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350270 SCANS=7243 53.54438 949229.375 54.619659 312451.96875 54.82547 325710.09375 57.06813 346883.8125 57.070751 14425038.0 57.07357 785740.9375 64.911751 329989.125 65.457413 514893.875 70.06591 68237952.0 78.283203 415028.21875 91.217361 373186.9375 92.551888 908445.8125 95.585861 429305.625 114.055557 739811.25 116.070847 158845536.0 116.087692 914849.1875 168.163513 405578.78125 168.174561 24807528.0 168.189194 869414.625 175.236801 440901.40625 214.124725 1445245.375 214.136749 2993085.0 214.146851 2333105.75 214.179947 464746784.0 214.222687 2878252.25 214.246277 692582.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350271 PEPMASS=236.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C12H23NO2/c1-3-4-5-7-10(2)13-9-6-8-11(13)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15) INCHIAUX=YTHAGQVCGIPMOD-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350271 SCANS=7244 58.847519 6618.446289 59.039551 13916.135742 69.392357 8144.21582 92.553162 34615.042969 101.35862 8505.879883 131.765198 8622.586914 138.052155 38163.75 143.852448 8391.673828 168.161301 11744.063477 168.174637 146876.71875 190.139084 16883.085938 190.156555 364699.5 190.169891 7047.54541 198.057785 8673.745117 208.166779 31539.134766 234.147644 12438.602539 236.111969 54682.210938 236.12352 31328.693359 236.16185 8095810.0 236.211197 49017.332031 249.694046 8653.045898 254.174713 16628.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016350272 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CO)C(=O)O INCHI=InChI=1S/C10H21NO3/c1-3-4-5-6-8(2)11-9(7-12)10(13)14/h8-9,11-12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=HTBHEKSURRPTIP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350272 SCANS=7245 51.73027 10675.104492 55.134079 8458.816406 57.07077 453955.1875 57.07283 8823.149414 57.07362 13165.398438 57.714142 8157.022949 58.06599 10682.893555 58.439579 8936.416992 60.04525 939857.5625 60.047451 16045.066406 60.049759 14976.527344 61.048092 8403.985352 68.802834 10270.231445 71.656982 8894.189453 79.920517 11291.642578 86.449707 9777.199219 88.039886 402867.5 88.045319 18987.550781 92.551064 77882.960938 94.392822 10117.680664 94.612267 9884.500977 95.12632 10549.104492 106.050217 3206028.75 140.332825 10223.207031 158.153839 78182.585938 186.093506 10905.120117 186.148819 51038.640625 204.106796 15897.970703 204.159286 2013103.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350273 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CO)C(=O)O INCHI=InChI=1S/C10H21NO3/c1-3-4-5-6-8(2)11-9(7-12)10(13)14/h8-9,11-12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=HTBHEKSURRPTIP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350273 SCANS=7246 57.070759 53801.132812 57.072941 1396.871216 58.065979 16243.766602 58.28307 1546.420044 59.062962 1868.957886 59.06934 6338.527832 60.04525 91154.273438 60.047421 1699.091919 60.04837 2738.817383 67.859947 1582.811646 70.776176 1883.016479 75.388268 1556.171509 88.039879 40807.972656 89.042343 4818.717285 92.552231 15785.571289 98.126381 1812.190186 106.050217 317207.09375 116.830109 1648.216309 119.089622 2373.879395 124.075813 6353.967773 128.549911 1710.5271 144.846039 1886.119995 158.063751 3765.518311 158.137497 3342.880859 158.153519 7658.3125 169.932327 1822.69812 176.07399 4585.667969 186.148468 5419.40625 204.105011 4483.300293 204.141983 23612.423828 204.159256 208110.390625 204.176193 7927.674805 END IONS BEGIN IONS TITLE=CCMSLIB00016350274 PEPMASS=218.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C11H23NO3/c1-4-5-6-7-8(2)12-10(9(3)13)11(14)15/h8-10,12-13H,4-7H2,1-3H3,(H,14,15) INCHIAUX=WDWCLGPONSBJIL-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350274 SCANS=7247 56.05035 54460.144531 57.0541 1919.952148 57.068279 3169.937744 57.070759 169608.390625 57.07365 4959.257812 58.074188 13098.472656 59.077641 2596.707764 60.04525 21940.203125 67.870438 2253.0625 69.070663 13745.141602 70.474113 2126.340088 72.081543 13483.37793 73.084969 6506.004395 73.896004 2027.86499 74.057167 1808.043701 74.060753 96162.648438 74.088203 2922.618408 75.007317 9517.06543 82.082092 2327.4021 85.011467 3253.648438 90.03199 5574.37207 90.03775 188150.640625 91.036453 7919.561523 91.041313 55808.230469 92.033524 994299.625 92.043503 7469.445312 92.04512 8451.797852 92.550713 5935.666016 97.101852 2614.897949 100.022011 18198.628906 102.017761 4440.372559 102.037582 73246.851562 102.04837 4277.699219 102.055359 141489.109375 102.062317 3056.543701 103.001831 8072.452148 104.053177 16854.558594 116.053307 4792.626465 116.795311 2222.065918 118.032341 76616.914062 118.086533 3327.563721 119.036201 54475.28125 119.089706 7104.338379 120.028107 794716.125 120.036209 45922.773438 120.065666 332979.65625 120.08062 18069.292969 120.090637 9406.72168 126.011253 2032.820068 127.977654 2084.732666 130.032349 2899.42041 132.047699 48525.71875 133.031815 18851.408203 144.046814 3543.014404 147.100128 7426.56543 150.058319 63603.226562 154.157944 2404.10376 158.087982 2851.60791 158.099838 33023.230469 158.152878 3374.551758 168.083557 5101.00293 172.114792 6844.016602 172.169113 9609.848633 187.143631 6381.27002 188.146622 11032.333984 189.149673 8641.939453 190.141739 208814.5 200.110352 24136.140625 200.12645 4876.868652 200.145859 119108.125 200.164139 24695.123047 218.119171 205551.421875 218.13707 427691.125 218.173874 319740.53125 218.19545 23994.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016350275 PEPMASS=218.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C11H23NO3/c1-4-5-6-7-8(2)12-10(9(3)13)11(14)15/h8-10,12-13H,4-7H2,1-3H3,(H,14,15) INCHIAUX=WDWCLGPONSBJIL-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350275 SCANS=7248 54.542992 97550.890625 55.857311 40437.789062 56.050362 1943145.0 57.034519 62877.671875 57.070751 5220225.0 66.972343 39971.753906 71.311478 43953.0 74.060753 18274152.0 83.889977 53607.8125 84.044899 377355.125 86.727882 55778.703125 92.03376 52692.167969 92.548157 53180.9375 92.553284 86018.078125 102.041367 199407.109375 102.043694 100639.234375 102.055344 20149744.0 104.053284 135709.625 118.779839 43455.355469 120.028023 99438.84375 120.047569 350897.25 120.058998 702930.5625 120.065659 43750356.0 120.083397 200935.453125 133.031601 188944.078125 138.812744 45933.988281 143.115326 46103.566406 150.058472 181695.234375 154.159912 76274.53125 155.066498 52009.96875 172.115067 60944.515625 172.169418 1577056.5 174.149048 167439.265625 182.152924 83232.226562 200.164307 3179171.5 218.119659 375017.6875 218.12915 310463.40625 218.139832 234476.828125 218.174866 42554444.0 218.208786 202092.265625 218.219147 247916.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350276 PEPMASS=240.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C11H23NO3/c1-4-5-6-7-8(2)12-10(9(3)13)11(14)15/h8-10,12-13H,4-7H2,1-3H3,(H,14,15) INCHIAUX=WDWCLGPONSBJIL-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350276 SCANS=7249 53.761749 3156.833008 92.548767 5117.62793 92.553726 9647.644531 97.014359 16806.507812 97.040703 4757.828613 98.02211 9319.671875 105.070847 7354.585938 111.056183 8951.517578 116.144012 5762.427246 118.964523 4140.437012 119.113441 3689.751221 136.086746 9876.924805 150.12532 12202.767578 166.156723 16035.790039 168.136566 13206.835938 178.120087 634895.8125 194.166458 6888.364746 195.122681 4670.610352 195.148285 6186.020996 196.130737 882123.875 196.167252 66159.960938 207.172882 15345.186523 212.174637 10821.772461 218.055603 4066.055908 222.146103 253840.5 240.15625 1004458.0 240.267365 20110.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016350277 PEPMASS=303.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H26N2O2/c1-3-4-5-8-13(2)20-17(18(21)22)11-14-12-19-16-10-7-6-9-15(14)16/h6-7,9-10,12-13,17,19-20H,3-5,8,11H2,1-2H3,(H,21,22) INCHIAUX=CGZUYAVKLJAHQO-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350277 SCANS=7250 57.068081 206728.96875 57.07074 2033123.875 74.024406 6195745.0 74.027931 103410.054688 92.54995 284817.8125 98.198479 127055.070312 102.048462 276599.96875 102.055389 8384894.5 102.062439 252701.625 115.054253 104562.007812 116.070938 309871.0625 116.143707 1990911.375 117.05777 174631.625 118.065392 1712373.0 125.692619 103776.0625 130.049469 166728.1875 130.065216 264529.0625 132.060394 334565.625 132.080826 45767360.0 142.065323 252884.28125 143.073395 396043.25 144.044388 181568.046875 144.072266 88146.125 144.080704 4446066.5 146.059967 26795802.0 159.091568 1441527.125 159.102737 164027.46875 160.075623 318377.3125 170.059875 1478387.75 172.133057 36147516.0 188.035614 553072.4375 188.042877 408086.15625 188.070511 74304712.0 188.098785 344388.21875 188.10556 492847.40625 204.292725 114321.148438 205.096863 1309656.5 245.186203 494012.0 253.410263 116122.226562 257.201141 1645974.5 286.179352 1170381.875 303.206421 29165486.0 306.879517 113647.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016350278 PEPMASS=303.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H26N2O2/c1-3-4-5-8-13(2)20-17(18(21)22)11-14-12-19-16-10-7-6-9-15(14)16/h6-7,9-10,12-13,17,19-20H,3-5,8,11H2,1-2H3,(H,21,22) INCHIAUX=CGZUYAVKLJAHQO-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350278 SCANS=7251 50.122822 172172.078125 54.032261 173041.375 56.05027 325217.28125 57.068089 360660.8125 57.070782 4011048.0 61.107239 171709.375 65.744583 159251.640625 74.024391 12671876.0 74.02787 208908.9375 75.80043 293211.25 88.188171 181433.84375 92.551514 767753.0625 102.048447 468375.3125 102.055397 16090596.0 102.062553 370200.0625 111.469414 218910.875 115.054703 494254.1875 116.07135 222472.625 116.143784 4836996.0 117.05777 500076.78125 118.0653 4435681.0 130.065521 665793.5625 130.08606 260417.515625 132.060272 731742.3125 132.080826 102292120.0 132.096741 488322.25 132.100876 455019.0 142.064957 614793.9375 143.073196 481950.53125 144.044571 562414.9375 144.069077 281961.5 144.080704 10189524.0 146.059982 60030364.0 159.091583 2660229.75 160.07579 893506.5625 167.170334 218388.453125 170.059998 3643697.75 172.102463 640709.4375 172.133072 83219376.0 172.163971 567785.8125 188.035492 1232306.5 188.042984 831358.8125 188.070526 165746816.0 188.105499 1062610.25 188.115753 421603.25 205.096786 3133025.0 230.190216 243846.515625 244.17041 446170.9375 257.201141 3430203.0 286.17923 2628238.5 303.206421 79373040.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350279 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H25NO3/c1-3-4-5-6-12(2)17-15(16(19)20)11-13-7-9-14(18)10-8-13/h7-10,12,15,17-18H,3-6,11H2,1-2H3,(H,19,20) INCHIAUX=PQNBIIPZZBYWFO-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350279 SCANS=7252 51.360229 49330.207031 54.258991 48633.65625 56.053761 58076.28125 56.37767 58191.464844 57.070801 3091931.75 57.073639 126761.03125 77.039627 74304.40625 81.504143 71351.703125 85.428589 67833.976562 91.054459 368512.28125 92.549026 98062.109375 92.553902 99479.507812 95.049767 211544.5 102.38633 63122.570312 102.622803 73026.445312 103.054977 109676.546875 107.049507 122973.867188 116.143608 1121631.875 119.04937 3607892.5 121.064957 225109.984375 123.035072 175091.921875 123.044212 7743663.0 136.075684 30046006.0 136.09697 200655.34375 137.060043 132588.703125 146.97464 71143.429688 147.043991 7135091.0 165.054596 45758756.0 165.083725 293057.0 182.048218 150098.40625 182.081131 20848426.0 184.902786 58543.792969 201.789276 72635.773438 219.001663 72540.296875 234.185028 4877692.5 263.163605 195754.640625 280.190521 37818168.0 280.254578 225911.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016350280 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H25NO3/c1-3-4-5-6-12(2)17-15(16(19)20)11-13-7-9-14(18)10-8-13/h7-10,12,15,17-18H,3-6,11H2,1-2H3,(H,19,20) INCHIAUX=PQNBIIPZZBYWFO-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350280 SCANS=7253 53.480438 37763.574219 57.070782 2161527.75 57.07365 92590.8125 59.27639 39605.191406 65.039558 40289.160156 70.046333 61007.429688 77.039307 61075.632812 79.93885 42412.8125 91.054672 273212.46875 91.331467 37307.648438 92.553177 268905.3125 95.049744 129085.78125 103.054604 44244.058594 107.049797 82612.148438 116.143661 644659.3125 119.049316 2801004.5 119.05619 38371.421875 121.064781 185168.65625 123.044182 5800746.5 136.075638 22389166.0 136.097092 140229.765625 137.059341 98381.578125 147.043961 5087042.5 165.025284 207962.53125 165.054535 31924264.0 165.083664 181058.359375 165.091125 62884.125 182.048248 76999.523438 182.08107 14284625.0 206.374084 39313.066406 221.15303 89471.820312 234.184952 3158683.0 263.164093 128943.484375 280.19043 23692626.0 280.253052 114943.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016350281 PEPMASS=302.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H25NO3/c1-3-4-5-6-12(2)17-15(16(19)20)11-13-7-9-14(18)10-8-13/h7-10,12,15,17-18H,3-6,11H2,1-2H3,(H,19,20) INCHIAUX=PQNBIIPZZBYWFO-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350281 SCANS=7254 51.062111 4610.967773 60.651619 5134.149414 75.542549 14802.272461 92.550484 13216.224609 159.041489 14725.458008 166.696213 6198.274414 181.221664 5748.387207 187.036346 13451.884766 189.266785 7159.184082 195.122543 10325.117188 199.749954 5660.806641 204.063446 27728.732422 219.688034 6057.499512 239.691101 6534.94043 256.167084 19266.851562 284.162354 31867.722656 302.17218 3408852.25 320.179718 9396.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016350282 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C12H25NO2/c1-5-6-7-8-10(4)13-11(9(2)3)12(14)15/h9-11,13H,5-8H2,1-4H3,(H,14,15) INCHIAUX=NLLMHZIMEBLCBQ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350282 SCANS=7255 54.794369 246216.546875 55.05508 625380.875 56.050362 7536748.5 57.07077 28870090.0 72.077377 398609.625 72.081543 15367953.0 72.085648 318683.0 73.011368 1908969.125 74.622078 321569.59375 88.523041 309622.84375 89.042557 554803.8125 90.026169 1485100.625 90.037773 205213504.0 90.047028 1063140.25 90.0494 1533668.25 92.551872 446615.5 97.101837 629214.6875 100.021873 1171185.75 100.86866 324123.625 101.005997 1422767.375 117.074409 386638.21875 118.01503 911309.6875 118.032349 160151520.0 118.086441 17851512.0 118.094948 596798.4375 120.620338 341985.0625 123.656197 377622.8125 128.611771 310199.875 145.104187 2205808.75 160.641556 353733.375 170.190292 4261940.5 188.146622 45769656.0 204.1707 300465.96875 216.141556 94664120.0 216.196213 25872572.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350283 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C12H25NO2/c1-5-6-7-8-10(4)13-11(9(2)3)12(14)15/h9-11,13H,5-8H2,1-4H3,(H,14,15) INCHIAUX=NLLMHZIMEBLCBQ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch1_P1_E2.mzML:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350283 SCANS=7256 53.776489 14532.254883 55.055229 15989.178711 56.050362 166808.484375 57.070751 681272.375 57.073078 12142.917969 57.073639 25440.630859 63.698872 12951.030273 72.077377 18994.654297 72.081497 584652.9375 73.011261 38422.132812 90.026207 25042.296875 90.037743 4223250.0 92.55336 45167.066406 97.101562 25475.121094 100.021896 26981.496094 101.005791 19263.591797 108.915253 14027.150391 110.081146 15488.84668 118.032318 2634668.0 118.086449 531413.75 145.104752 34414.011719 170.190552 137742.015625 175.118851 16907.164062 179.065475 17334.328125 186.718079 17570.554688 188.146652 780584.4375 188.163742 24470.248047 216.14151 1141187.625 216.164459 21332.9375 216.196243 467859.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016350284 PEPMASS=350.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-22-20-18(21(24)25)15-14-16-19(20)23/h14-16,22-23H,2-13,17H2,1H3,(H,24,25) INCHIAUX=OBYVALAZJARYRM-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch4_P4_B5.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350284 SCANS=7257 56.651169 9470.428711 57.070862 164983.984375 68.968948 10498.472656 71.48774 10446.319336 84.228348 11301.388672 87.565262 28868.923828 92.551651 33171.25 97.100761 12223.564453 110.060333 97484.796875 121.064728 114967.820312 122.060059 123402.523438 134.050217 15808.884766 134.059952 216082.828125 136.039154 1069825.0 136.049881 27285.878906 136.075363 23801.40625 138.054916 30112.417969 146.059677 85030.375 148.039902 39182.261719 148.075714 29974.388672 150.054779 123779.90625 154.049667 167941.046875 159.066849 12996.0 160.07547 71261.265625 162.053848 15542.038086 166.049744 161588.75 170.45578 15101.722656 179.48027 14052.076172 193.62355 12914.915039 204.138428 42212.492188 206.15448 30508.652344 207.161118 14547.386719 208.169357 231054.234375 216.138046 1909022.25 217.121414 18188.103516 218.153595 52839.480469 232.13269 59461.289062 232.169312 18878.990234 234.100174 20058.667969 234.148514 3571980.0 248.163406 68134.070312 250.141815 19226.0 251.150894 30406.296875 252.158997 1071698.5 306.278137 31840.060547 314.246826 135761.4375 322.996582 12932.009766 325.323364 15390.901367 332.257721 2161777.0 345.850525 14575.831055 350.153015 33892.457031 350.179199 98880.703125 350.196777 78986.125 350.268341 14795707.0 350.339355 97314.265625 350.357178 108963.953125 350.383514 34839.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350285 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-18-16(2)19/h17H,3-15H2,1-2H3,(H,18,19) INCHIAUX=SDSIXKYFRBFVLU-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch4_P4_B5.mzML:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350285 SCANS=7258 57.068138 4880.172852 57.07077 54960.394531 59.67778 3509.687012 67.81736 8563.87207 75.055992 356310.1875 75.059631 3787.187988 75.060547 4075.749512 90.80793 3538.238281 92.548302 6991.953613 92.554626 11565.213867 93.070267 11407.992188 107.085861 29372.355469 108.088791 6094.600586 112.296913 3760.364258 114.127876 13008.832031 116.106956 8170.675293 122.06015 47452.910156 122.071129 19476.632812 124.087021 10543.928711 128.106857 7571.888184 128.143463 117357.3125 131.154205 61455.109375 135.116745 313168.4375 135.127411 7022.680176 136.075409 37439.992188 136.110703 4986.440918 136.120285 58083.582031 137.068573 5073.125 137.071381 6609.428223 137.083511 334571.4375 137.092377 5842.265625 141.256058 4085.35376 142.159149 6348.048828 145.132965 6728.192871 150.091263 227771.5 150.128845 3948.552979 152.498276 3698.405518 153.317261 3782.761963 171.149643 5565.226562 173.164719 1244234.375 174.090836 16372.058594 181.616043 3906.464355 212.236954 165318.140625 226.252548 6660.175781 240.117233 5264.434082 241.146194 5548.266113 256.169708 45461.882812 269.257599 5006.290527 271.154755 46117.40625 271.1922 125866.445312 271.273956 3740758.0 271.322418 26082.535156 271.334412 24832.402344 271.386139 5444.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016350286 PEPMASS=306.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21-19-14-16-20(22)17-15-19/h14-17,21-22H,2-13,18H2,1H3 INCHIAUX=VLJGKLMTGOIWIV-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch4_P4_B5.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350286 SCANS=7259 51.629959 6906.744141 57.06813 18745.085938 57.07077 277065.0625 76.567932 34679.898438 86.118507 10395.373047 92.050568 12182.359375 92.552429 36570.414062 95.049744 10822.444336 107.049431 22228.208984 107.314552 9814.563477 109.052681 33781.882812 110.060303 1634981.25 114.128036 14583.768555 120.639481 9199.024414 122.053238 17857.324219 122.060097 961837.6875 123.50676 7562.371094 124.075203 10576.020508 132.192642 8386.857422 133.064438 9291.726562 136.075607 33159.109375 149.515244 9602.306641 206.153778 123361.367188 207.161484 1143817.375 208.128296 29236.066406 208.169342 4177574.75 221.176727 34940.210938 222.148346 19715.228516 222.18399 11364.379883 306.183563 51392.335938 306.204132 83383.90625 306.278595 16641175.0 306.306091 220093.875 306.335236 97995.023438 306.352051 108901.78125 306.373108 52111.320312 306.414307 15289.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016350287 PEPMASS=306.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21-19-14-16-20(22)17-15-19/h14-17,21-22H,2-13,18H2,1H3 INCHIAUX=VLJGKLMTGOIWIV-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch4_P4_B5.mzML:scan:4641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350287 SCANS=7260 57.07074 24384.509766 60.53054 1954.238159 65.020927 2312.285156 71.086212 13696.146484 73.065353 7417.040039 73.538239 2205.875 76.568787 3132.417969 85.10154 10938.301758 89.060341 18607.697266 92.552856 2916.313965 93.070038 2002.758301 95.085602 3588.185059 101.060143 3226.300049 107.070534 47459.515625 109.045471 2165.905029 109.101509 3066.204346 110.05262 3563.888184 110.060303 90073.835938 111.117088 4409.455566 113.059547 4410.525879 122.060059 52256.253906 123.11702 19557.339844 124.075752 18183.533203 125.096313 4201.735352 125.50267 2102.022705 136.075485 75456.375 138.091095 8165.000977 150.09082 13537.942383 151.094452 8903.768555 151.111298 3718.412354 152.070435 6397.986816 152.098145 5159.947266 153.126511 2796.750732 156.602493 2424.674316 171.138031 5282.094238 183.137375 2883.773438 200.106918 7004.774902 201.702789 2539.417969 204.414185 2603.839355 206.153549 8255.070312 207.141678 3420.087646 207.161438 64617.027344 207.176544 1939.343384 208.169235 244201.015625 208.18988 5906.808594 253.19516 2863.647949 288.195038 3775.621582 288.235535 2795.066895 289.274384 6344.798828 306.204865 15300.933594 306.250153 20840.152344 306.278503 995989.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350288 PEPMASS=306.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-21-19-14-16-20(22)17-15-19/h14-17,21-22H,2-13,18H2,1H3 INCHIAUX=VLJGKLMTGOIWIV-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch4_P4_B5.mzML:scan:4813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350288 SCANS=7261 57.070702 2372.203125 73.545273 1822.958496 75.500099 2039.317627 98.336723 2153.912598 110.060089 20739.824219 122.060066 13294.891602 123.117081 2885.76709 124.075188 6542.381348 136.075195 13684.137695 138.091156 2254.162842 150.091064 4477.630859 152.070328 13181.957031 168.908188 2314.644287 207.16188 12124.366211 208.169159 49986.757812 260.881927 2244.976318 306.208435 3460.275391 306.242584 14084.100586 306.278107 201219.25 306.306549 2187.510498 END IONS BEGIN IONS TITLE=CCMSLIB00016350289 PEPMASS=320.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C21H37NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-19-22-20-15-17-21(23-2)18-16-20/h15-18,22H,3-14,19H2,1-2H3 INCHIAUX=RJZPFSFUNXMPOP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch4_P4_B5.mzML:scan:210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350289 SCANS=7262 55.293522 9920.148438 57.070728 24880.470703 80.071823 21686.65625 92.54863 14273.59375 92.554619 12290.439453 106.065323 33971.464844 108.057907 6869.141602 109.052467 36145.753906 110.060143 13027.438477 122.059853 32612.492188 123.067863 127287.5 124.075798 232164.484375 124.084976 8729.473633 136.075562 2265510.25 147.080139 10798.385742 150.090729 7153.340332 151.094391 7326.467285 162.66568 6090.48584 191.166321 84742.382812 194.153885 21802.140625 204.17482 15661.135742 206.153244 45781.4375 206.894012 7091.503906 207.141617 9148.932617 207.16156 228770.203125 212.03537 6705.885254 220.169128 105066.070312 221.132263 45597.691406 221.142609 33507.785156 221.177124 5660061.5 221.213181 26180.275391 221.221771 33933.425781 221.234711 14047.492188 222.184937 1482679.0 235.189957 13617.109375 236.201157 9232.204102 255.809616 6951.54834 289.275696 10721.512695 320.169739 14660.949219 320.197906 66268.75 320.212677 89966.109375 320.232574 64655.121094 320.294312 10761347.0 320.355682 43085.625 320.373291 61008.574219 END IONS BEGIN IONS TITLE=CCMSLIB00016350290 PEPMASS=148.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)C(=O)O INCHI=InChI=1S/C6H13NO3/c1-4(8)3-7-5(2)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=SGTGHBXJSMYVLW-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350290 SCANS=7263 53.14827 38306.753906 56.0504 121437.320312 59.050011 145876.375 83.910599 46474.101562 84.08139 16443526.0 84.085312 238724.546875 87.670486 41299.492188 92.551773 118841.71875 102.091743 13321696.0 102.105721 129083.546875 126.113129 45849.390625 130.086288 4290205.5 130.100632 81365.367188 146.440521 53191.804688 148.096741 6150938.5 148.10614 83810.101562 148.131378 41969.300781 159.428436 45031.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350291 PEPMASS=148.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)C(=O)O INCHI=InChI=1S/C6H13NO3/c1-4(8)3-7-5(2)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=SGTGHBXJSMYVLW-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350291 SCANS=7264 56.050411 44066.25 57.95734 17127.425781 58.06601 620919.5 58.068771 42342.351562 59.050152 40631.167969 67.055222 45929.683594 70.06591 3213078.0 71.247513 24109.748047 73.011414 844919.375 73.065468 184991.4375 76.076309 40358.398438 83.605431 27652.753906 84.081421 344579.375 88.070877 38673.964844 88.076279 886299.9375 90.055656 29137.451172 92.5532 40176.765625 96.081192 162746.65625 102.09185 83410.523438 114.091621 422497.71875 130.068909 255772.03125 130.086304 3806084.25 130.122849 150477.125 148.066711 35627.839844 148.078964 1539212.375 148.096771 1603851.375 148.132843 244537.21875 154.978546 23894.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016350292 PEPMASS=148.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)C(=O)O INCHI=InChI=1S/C6H13NO3/c1-4(8)3-7-5(2)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=SGTGHBXJSMYVLW-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350292 SCANS=7265 56.474548 1237.000488 58.06596 1755.054565 58.125851 1225.777954 59.352459 1272.658081 63.632729 1594.313599 70.06588 1945.168945 72.081512 2410.064941 82.077621 1460.304688 84.045029 56399.839844 84.081383 97726.78125 85.07901 1665.556763 85.08445 8590.845703 85.626106 1449.699463 88.07605 1753.006836 102.055237 24786.603516 102.091721 82371.320312 102.098717 2193.373047 104.447906 1491.035156 112.111717 1829.746582 130.049911 29905.833984 130.066055 2148.736572 130.086334 35276.675781 130.096176 2344.549805 130.122513 10125.817383 131.089859 6467.232422 148.060471 7146.399414 148.077728 7035.414062 148.096741 46064.042969 148.111893 9428.727539 148.132828 19122.064453 148.458069 1565.585449 165.486969 1734.238159 END IONS BEGIN IONS TITLE=CCMSLIB00016350293 PEPMASS=233.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(14)5-13-7(8(15)16)3-2-4-12-9(10)11/h6-7,13-14H,2-5H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=VYXKOLAKQGPIRT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350293 SCANS=7266 56.090549 121416.492188 58.289711 133432.71875 60.053459 213365.03125 60.056469 3549806.5 69.143509 141780.046875 70.065933 2813603.25 72.081497 790646.3125 90.344513 142708.703125 92.550583 277110.09375 97.076286 762122.0625 98.060349 242362.625 101.464928 140589.421875 106.743637 135249.609375 110.096611 1206619.75 112.087196 3605024.5 112.104599 208376.296875 112.112381 4208309.0 113.071037 398615.84375 114.102928 6573109.0 116.070908 1140205.875 117.029228 145694.84375 128.107101 12633767.0 130.088089 342490.0625 130.097519 5774806.5 130.122665 6829294.0 140.081467 328367.90625 155.117737 574688.875 156.101883 8017189.0 156.114944 267215.0 158.092392 6965810.0 158.105515 198526.28125 172.143906 271207.8125 173.128128 784307.75 174.080933 219226.234375 174.112411 22939148.0 183.995468 141793.09375 187.155823 1218162.75 189.171204 464683.78125 189.738388 150159.078125 198.124054 205337.8125 199.058899 154496.140625 199.106735 331945.53125 215.149918 2932253.5 216.134232 3527875.25 233.16066 45742284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350294 PEPMASS=255.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(14)5-13-7(8(15)16)3-2-4-12-9(10)11/h6-7,13-14H,2-5H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=VYXKOLAKQGPIRT-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350294 SCANS=7267 51.16254 27396.34375 52.345692 28564.806641 65.81633 32265.888672 92.552208 136847.640625 121.610046 34505.457031 127.543068 38893.886719 138.052628 121756.109375 143.377319 38579.554688 152.079407 53528.789062 157.435135 32418.587891 158.355072 39465.261719 162.049988 50401.050781 162.06369 1367966.75 177.099701 50269.351562 178.083481 255373.9375 180.07428 974678.1875 195.110382 8245354.5 196.075699 82705.898438 196.094315 2301433.75 200.732819 40680.28125 213.120941 122096.71875 214.006073 109954.96875 220.105392 83547.273438 225.164856 42117.253906 237.131943 9001902.0 238.115555 254127.65625 253.027924 36525.980469 255.142456 4115114.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350295 PEPMASS=233.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(14)5-13-9(11)12-4-2-3-7(10)8(15)16/h6-7,14H,2-5,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=RNVCTUOPEAIHEZ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350295 SCANS=7268 56.090549 121416.492188 58.289711 133432.71875 60.053459 213365.03125 60.056469 3549806.5 69.143509 141780.046875 70.065933 2813603.25 72.081497 790646.3125 90.344513 142708.703125 92.550583 277110.09375 97.076286 762122.0625 98.060349 242362.625 101.464928 140589.421875 106.743637 135249.609375 110.096611 1206619.75 112.087196 3605024.5 112.104599 208376.296875 112.112381 4208309.0 113.071037 398615.84375 114.102928 6573109.0 116.070908 1140205.875 117.029228 145694.84375 128.107101 12633767.0 130.088089 342490.0625 130.097519 5774806.5 130.122665 6829294.0 140.081467 328367.90625 155.117737 574688.875 156.101883 8017189.0 156.114944 267215.0 158.092392 6965810.0 158.105515 198526.28125 172.143906 271207.8125 173.128128 784307.75 174.080933 219226.234375 174.112411 22939148.0 183.995468 141793.09375 187.155823 1218162.75 189.171204 464683.78125 189.738388 150159.078125 198.124054 205337.8125 199.058899 154496.140625 199.106735 331945.53125 215.149918 2932253.5 216.134232 3527875.25 233.16066 45742284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350296 PEPMASS=255.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(14)5-13-9(11)12-4-2-3-7(10)8(15)16/h6-7,14H,2-5,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=RNVCTUOPEAIHEZ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1701 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350296 SCANS=7269 51.16254 27396.34375 52.345692 28564.806641 65.81633 32265.888672 92.552208 136847.640625 121.610046 34505.457031 127.543068 38893.886719 138.052628 121756.109375 143.377319 38579.554688 152.079407 53528.789062 157.435135 32418.587891 158.355072 39465.261719 162.049988 50401.050781 162.06369 1367966.75 177.099701 50269.351562 178.083481 255373.9375 180.07428 974678.1875 195.110382 8245354.5 196.075699 82705.898438 196.094315 2301433.75 200.732819 40680.28125 213.120941 122096.71875 214.006073 109954.96875 220.105392 83547.273438 225.164856 42117.253906 237.131943 9001902.0 238.115555 254127.65625 253.027924 36525.980469 255.142456 4115114.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350297 PEPMASS=191.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c1-4(10)3-9-5(7(12)13)2-6(8)11/h4-5,9-10H,2-3H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=MPNSWZHBLPZNQU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350297 SCANS=7270 58.065899 72125.257812 59.049969 84469.632812 60.04509 65453.449219 61.883041 20878.470703 68.05027 166557.9375 70.065849 49015.78125 70.513496 17319.013672 82.093033 19782.1875 84.056427 20529.451172 84.081421 23249.375 86.060623 1032594.4375 86.064873 12349.369141 87.055923 32345.654297 88.039871 18151.890625 92.550758 53384.378906 96.654251 20398.292969 97.286636 20431.791016 105.609123 20355.466797 110.060257 80918.851562 112.076233 35950.457031 114.055183 1777658.25 125.163986 21704.634766 126.511978 20822.689453 127.086647 182859.515625 127.533928 20436.675781 128.070663 344453.8125 132.04512 31848.824219 132.065491 5621267.0 143.668732 20873.099609 145.097046 1142593.625 145.106384 22134.482422 146.081223 40157.734375 156.065292 859872.0625 167.829285 24926.519531 173.091949 357302.0625 174.075897 330465.8125 178.163239 18801.839844 191.102478 2254557.75 191.120895 25583.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016350298 PEPMASS=213.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c1-4(10)3-9-5(7(12)13)2-6(8)11/h4-5,9-10H,2-3H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=MPNSWZHBLPZNQU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350298 SCANS=7271 52.092281 25522.664062 57.171322 29872.003906 92.54879 43396.011719 92.553978 72012.445312 105.18483 31842.464844 110.021149 61168.230469 110.057907 62948.941406 120.989563 103608.101562 124.073402 1304946.375 128.821075 31074.394531 138.016083 1608399.875 154.047318 3194215.75 168.062973 376003.1875 169.094528 148268.953125 188.588791 31933.980469 195.074142 120599.804688 196.058136 219367.96875 213.08432 7548137.5 213.178879 120670.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350299 PEPMASS=192.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-4(9)3-8-5(7(12)13)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=HKESPAXYJIPBQI-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350299 SCANS=7272 56.05064 9035.732422 57.87722 7534.616211 58.066002 81083.039062 59.049881 29248.830078 65.078758 8002.618652 67.802132 8603.365234 68.050323 59084.441406 70.065887 22674.412109 71.069206 18760.863281 75.74305 9460.59375 82.065773 10167.268555 84.081421 68684.859375 86.060722 119815.109375 86.967972 8450.835938 88.039871 132563.921875 91.533699 8076.595215 92.549438 18691.630859 92.554947 16794.542969 102.09214 13269.695312 110.060387 154602.8125 113.078407 8673.30957 114.055229 1276637.25 116.070702 39481.722656 117.074226 32589.369141 128.01944 16936.140625 128.070679 1283984.875 128.1073 25957.199219 129.110458 52783.863281 132.055161 19788.664062 132.065536 1055863.375 138.054565 17758.087891 146.081116 1218337.5 146.117493 26920.480469 156.055099 10022.976562 156.065323 917688.625 156.101379 19524.599609 156.121552 15473.677734 157.105606 28980.986328 165.155014 11848.695312 166.76091 10871.928711 174.014359 30793.439453 174.076004 557442.125 174.112396 60601.472656 174.131516 47942.964844 174.997467 15905.510742 175.116074 94277.109375 192.025146 56646.609375 192.059402 15330.128906 192.086624 1180756.25 192.123154 52252.34375 192.142548 40176.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016350300 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)4-9-6(8(13)14)2-3-7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SLQWSQFFWYVZBF-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350300 SCANS=7273 53.870991 4559.009766 56.050449 8135.661621 58.066002 40140.308594 62.427711 4493.930176 69.256523 4995.02002 76.076309 8929.291992 84.039833 10323.602539 84.045036 293809.21875 84.049271 4618.297363 84.050217 6594.799316 85.028931 17678.515625 86.016769 4635.61377 90.627487 6070.074707 92.549553 13806.139648 96.081291 134605.671875 102.055473 41333.78125 112.764664 5329.804199 117.683434 6324.875 124.075844 289254.3125 124.085251 6421.387207 130.049988 12468.664062 131.033752 19269.583984 135.636307 5255.619141 142.086258 702218.5 160.096756 941301.875 170.08107 936644.625 188.075012 12362.78418 188.09166 192755.046875 188.107605 7456.158203 206.10228 914888.1875 206.117462 24335.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016350301 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)4-9-6(8(13)14)2-3-7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SLQWSQFFWYVZBF-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350301 SCANS=7274 54.45068 5508.86084 56.050308 14578.019531 58.065971 25766.685547 58.906689 5873.655273 59.049999 8836.512695 61.011471 6829.52832 63.63541 4770.456055 68.050217 51067.257812 70.5653 5015.641113 73.065567 15282.96582 77.488441 5498.412109 81.034027 8908.507812 84.044907 41917.921875 84.081413 28009.246094 86.060661 95899.046875 87.027542 6974.402832 88.03994 21846.033203 92.548233 15964.203125 92.554657 22567.421875 100.076118 77505.984375 102.055161 30862.232422 104.053253 127377.5625 105.070312 20139.306641 109.07637 9482.167969 110.060364 75522.34375 112.112297 11918.318359 113.023666 46564.378906 114.055267 30972.517578 116.070831 5548.831543 116.106918 8863.585938 120.080948 77675.976562 120.357567 6569.547852 128.052856 42364.308594 128.070663 548557.0625 131.049118 11468.009766 133.0215 12382.12207 133.031799 283795.875 135.671951 5831.865723 142.086197 1330450.25 143.088913 7051.700684 146.064728 47841.367188 146.08107 1314387.0 148.060699 7622.125488 150.058197 130299.585938 156.065338 24882.199219 158.117935 7124.958984 160.076248 18032.429688 160.097717 13584.907227 160.112091 460135.375 170.080673 54247.363281 171.084427 29396.416016 178.122314 9867.387695 188.073746 106271.476562 188.091599 260731.765625 188.12738 17047.701172 189.07431 8277.880859 192.903183 5622.733887 206.083923 62739.128906 206.101959 659330.5625 206.120132 296146.28125 206.13623 11652.357422 206.140305 15055.819336 206.17514 11211.680664 217.2509 6527.598633 END IONS BEGIN IONS TITLE=CCMSLIB00016350302 PEPMASS=228.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(10)4-9-6(8(13)14)2-3-7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)(H,13,14) INCHIAUX=SLQWSQFFWYVZBF-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350302 SCANS=7275 61.16209 4303.33252 65.518929 5238.567871 68.526581 5059.625 90.977211 300475.65625 91.98056 137987.21875 92.553123 6044.251953 97.261841 4930.059082 99.242828 5415.455566 153.015671 6555.37207 158.963898 21341.361328 159.967316 47511.375 160.034592 32779.375 168.113083 6094.216797 182.078781 10889.546875 182.128571 9589.830078 192.063705 9328.832031 210.073547 828198.875 228.025925 7507.820312 228.084106 499064.125 228.132828 9072.137695 228.17276 6348.366211 END IONS BEGIN IONS TITLE=CCMSLIB00016350303 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(11)4-10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=NOAHDOCAUMLJEB-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350303 SCANS=7276 50.326809 6344.40918 56.050461 7918.715332 56.623741 5894.031738 58.065922 53083.601562 63.295471 6325.236816 69.869698 7811.652344 76.076347 20978.632812 79.840057 7059.441895 81.311653 6694.214355 84.045013 679130.125 84.050323 16703.212891 85.028664 41378.285156 92.553726 14795.921875 96.081207 130430.382812 101.070793 7919.131836 102.055344 66610.164062 114.091393 17052.359375 124.066429 8745.655273 124.075821 349011.5 124.085167 8201.516602 128.107422 9485.532227 130.049911 1856702.875 133.441452 8271.655273 141.102127 18512.207031 142.086227 1454593.75 146.059738 50188.242188 159.112717 687436.125 160.096909 41328.984375 170.050858 29177.349609 170.057907 19794.882812 170.081009 4279937.5 170.110977 28621.685547 170.119415 11196.295898 187.107162 36548.875 188.070892 100606.421875 188.091583 448564.65625 188.127472 13450.884766 194.208267 7988.989258 205.118225 1116540.375 205.138489 14882.542969 216.000015 8507.55957 END IONS BEGIN IONS TITLE=CCMSLIB00016350304 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(11)4-10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=NOAHDOCAUMLJEB-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350304 SCANS=7277 50.583099 6025.321289 51.72279 5992.720703 58.06599 15941.728516 68.050179 47854.308594 79.388367 7179.171875 80.67952 7178.174316 84.037216 7523.347168 84.045319 8377.652344 86.060661 248846.84375 92.54995 15314.524414 100.075699 9509.185547 101.370941 7237.854492 110.060448 17188.677734 114.05526 53315.347656 126.966217 7069.320312 127.086647 34209.394531 128.070679 350973.1875 142.086258 260684.4375 145.097122 185922.71875 146.081116 1887555.75 147.199738 8035.391602 155.081131 12803.055664 170.081024 31772.962891 187.107513 45575.425781 188.091537 50524.199219 194.838303 7625.151855 205.11821 532881.5 205.147324 10578.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016350305 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(11)4-10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=NOAHDOCAUMLJEB-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350305 SCANS=7278 55.160061 1568.518921 58.06596 2532.304443 65.065727 1558.938843 65.839706 1414.302734 68.050163 7736.499512 72.081413 8145.751953 74.558739 1753.437866 80.491867 1773.614746 85.315109 1600.295532 86.060516 26676.537109 92.551941 6072.748535 110.059578 2040.812012 114.054863 6033.202637 116.107193 11766.225586 127.086906 2911.75293 128.070694 45106.128906 130.086502 4284.835938 130.12262 4425.262695 134.117462 2027.052368 142.086227 31399.777344 145.096985 17857.761719 146.062744 5347.152832 146.081085 220675.28125 146.117401 2946.337402 148.53743 1787.157349 152.501999 1823.060913 160.042206 5725.056152 160.132782 7257.193359 170.081039 3893.94751 187.107849 4498.701172 188.09137 5938.802246 205.118561 53936.0625 205.155197 6204.898438 205.190521 8137.741211 END IONS BEGIN IONS TITLE=CCMSLIB00016350306 PEPMASS=227.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(11)4-10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=NOAHDOCAUMLJEB-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350306 SCANS=7279 62.905689 18136.695312 78.269836 18769.451172 82.208946 19688.15625 83.169472 19906.849609 84.419167 19504.820312 90.977188 6209158.5 92.551727 25378.611328 124.037231 150843.140625 147.295044 22507.21875 152.031708 123433.375 158.963974 944531.5625 181.45813 20475.337891 182.078522 35029.449219 191.079071 425327.8125 192.063065 82420.554688 209.089478 1867506.625 210.073456 1186433.0 227.049042 354265.03125 227.099915 2052018.75 227.132858 36816.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016350307 PEPMASS=134.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(=O)O INCHI=InChI=1S/C5H11NO3/c1-4(7)2-6-3-5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9) INCHIAUX=MMJXTXHXCGEYPP-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350307 SCANS=7280 57.672749 20162.835938 58.562889 19224.724609 59.050011 83974.460938 66.048103 21130.873047 68.050331 36890.25 70.057983 32051.6875 70.065903 7329665.0 70.070061 39764.542969 74.72094 20425.447266 76.040092 35579.832031 76.267479 24736.771484 83.895927 20310.992188 88.076263 2515621.5 88.081947 44361.4375 92.550957 94054.65625 96.921341 20599.761719 116.070847 4291799.0 116.10775 24822.289062 134.081161 2449530.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350308 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O4/c1-6(2)9(10(15)16)12-8(14)5-11-4-7(3)13/h6-7,9,11,13H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=ZRLWNHCRKZEBRO-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350308 SCANS=7281 70.06588 4539914.5 70.248703 83374.054688 72.081619 881894.6875 88.076263 26188664.0 90.758636 76997.195312 92.553268 219221.15625 112.112282 294036.09375 115.086029 99924.132812 118.086441 1936838.125 127.109291 83388.539062 129.287933 74493.914062 130.167755 77329.9375 131.656769 80051.921875 169.133469 6175036.5 179.786377 92038.0625 187.143921 2000720.0 197.763672 100353.289062 215.118042 193302.171875 215.138931 3783301.25 215.155106 75395.507812 215.160538 124328.882812 233.149338 19633884.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350309 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O4/c1-6(2)9(10(15)16)12-8(14)5-11-4-7(3)13/h6-7,9,11,13H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=ZRLWNHCRKZEBRO-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350309 SCANS=7282 50.577278 27807.271484 53.569248 22509.972656 61.395981 22694.611328 61.484219 23920.091797 70.065903 1544186.875 70.068947 30817.111328 72.081467 269311.75 88.076271 7482731.5 92.55043 33119.515625 99.745773 29544.328125 102.01828 29408.689453 112.112534 62694.378906 117.340988 24281.162109 118.086411 443400.34375 132.400604 27245.09375 137.630722 25904.117188 158.116623 32499.210938 167.007324 33780.359375 169.118637 51683.484375 169.133392 1618399.875 187.144043 527096.8125 187.159607 41544.175781 215.138885 968242.4375 233.149414 4963793.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350310 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O4/c1-6(2)9(10(15)16)12-8(14)5-11-4-7(3)13/h6-7,9,11,13H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=ZRLWNHCRKZEBRO-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350310 SCANS=7283 70.06591 8700698.0 72.08152 1983168.875 79.573021 158522.828125 88.065002 296765.0625 88.076286 50012964.0 92.548607 453992.125 92.554916 602713.1875 99.331871 187923.875 112.112358 460526.5 115.086983 158677.71875 118.086594 3543843.25 118.094879 229340.140625 131.405075 185084.0625 169.118851 407714.09375 169.133438 10436015.0 187.144318 3742721.5 215.118134 280558.625 215.138962 7169998.0 233.149445 35423076.0 235.6371 196970.15625 238.098938 167156.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350311 PEPMASS=255.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O4/c1-6(2)9(10(15)16)12-8(14)5-11-4-7(3)13/h6-7,9,11,13H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=ZRLWNHCRKZEBRO-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350311 SCANS=7284 64.506447 38990.875 79.663338 39825.53125 92.550743 327886.15625 100.358391 45494.613281 104.185143 52763.3125 110.057854 133582.796875 133.480896 54462.820312 138.052536 208052.515625 140.068451 328684.34375 156.062988 9508195.0 156.089661 70840.523438 166.638901 45282.242188 203.340897 48832.808594 214.275574 49969.363281 237.121292 152699.875 255.131241 15803936.0 278.123444 53486.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016350312 PEPMASS=214.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O3/c1-6(13)3-11-8(9(14)15)2-7-4-10-5-12-7/h4-6,8,11,13H,2-3H2,1H3,(H,10,12)(H,14,15) INCHIAUX=HSDVXJVYFDKCDL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350312 SCANS=7285 53.858871 1828.182495 58.064812 6546.304199 58.067909 3006.816406 66.473984 1463.92395 70.741493 1532.249268 82.052597 2883.538574 83.059738 42690.152344 86.059853 2220.999023 88.075012 7168.611816 88.079819 2082.88208 90.976082 3199.39209 92.553162 10711.347656 94.705063 1640.663696 95.059708 46456.464844 95.066078 3387.047363 103.027832 1691.940674 104.991699 5656.106445 110.070747 2187.449707 111.05555 74339.195312 124.086098 6902.850098 132.06546 2689.157715 139.019531 1925.157593 150.101974 7605.499512 152.10672 2791.571533 152.118073 31613.865234 154.047287 2436.155273 155.05069 4058.248291 168.113007 568418.875 168.142227 2894.303955 170.128647 20182.478516 178.097519 2216.968262 186.129883 2414.84668 196.094513 7097.153809 196.109116 9342.076172 214.119888 254153.921875 214.180496 3687.250244 214.253677 3649.36377 223.393585 2245.093506 END IONS BEGIN IONS TITLE=CCMSLIB00016350313 PEPMASS=214.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O3/c1-6(13)3-11-8(9(14)15)2-7-4-10-5-12-7/h4-6,8,11,13H,2-3H2,1H3,(H,10,12)(H,14,15) INCHIAUX=HSDVXJVYFDKCDL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350313 SCANS=7286 51.500488 38804.109375 53.40041 44418.496094 55.112492 56295.351562 56.496769 46788.777344 56.582218 42992.683594 58.06356 52961.613281 58.066051 395879.125 65.843277 51225.664062 70.065689 151725.296875 76.076218 52856.769531 79.361427 46647.320312 82.053596 104991.601562 83.061028 2250965.25 86.060722 91575.484375 88.07634 540002.25 88.483368 48398.019531 92.550491 149897.734375 95.060898 2999484.0 95.06601 55965.167969 97.163597 46622.015625 109.06324 58167.265625 110.071457 95026.242188 111.055641 3718943.5 111.061882 45984.859375 124.073036 87469.59375 124.087128 400423.0 132.065399 104169.21875 139.000092 232181.75 139.050583 78924.585938 150.102539 516031.5 152.106247 106317.820312 152.118179 1685294.75 152.130447 73847.976562 154.047668 57528.441406 168.113083 28106464.0 168.142212 156204.484375 170.128616 994537.5625 178.097412 157029.1875 196.108414 514480.71875 214.005966 173133.953125 214.069153 1897659.75 214.118546 13470532.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350314 PEPMASS=236.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O3/c1-6(13)3-11-8(9(14)15)2-7-4-10-5-12-7/h4-6,8,11,13H,2-3H2,1H3,(H,10,12)(H,14,15) INCHIAUX=HSDVXJVYFDKCDL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350314 SCANS=7287 56.358421 1924.931763 59.024971 3275.012451 62.982601 19135.546875 72.621773 2104.060791 82.432297 2076.615234 85.550171 2146.54248 92.553253 6475.940918 98.05806 4795.907227 110.060303 12712.884766 116.992668 5822.558594 132.003067 40508.921875 133.037338 60395.214844 146.068665 2917.511475 154.047287 32322.638672 160.982071 40582.074219 160.99411 4344.240234 161.032379 3497.941895 165.295868 2469.982666 174.050034 8568.664062 174.06395 6054.217773 176.016113 2627.863037 176.029266 153201.984375 176.073181 4627.88623 178.992172 2481.421143 184.407196 2487.919922 188.123459 2576.920166 190.043671 4191.214355 190.096191 19747.835938 192.110367 51642.625 218.040146 62761.78125 218.089798 141402.875 218.120712 4314.413086 236.025482 5450.61084 236.050812 147256.484375 236.100449 1152388.875 236.127655 17725.771484 236.139221 5688.930176 236.15126 10186.78418 236.165207 4196.696289 236.198288 3879.621826 END IONS BEGIN IONS TITLE=CCMSLIB00016350315 PEPMASS=236.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O3/c1-6(13)3-11-8(9(14)15)2-7-4-10-5-12-7/h4-6,8,11,13H,2-3H2,1H3,(H,10,12)(H,14,15) INCHIAUX=HSDVXJVYFDKCDL-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350315 SCANS=7288 53.25864 1574.067749 59.024719 3178.842529 59.26244 1654.30249 62.982281 5572.311523 64.084846 1944.681519 66.2248 1957.25415 71.982628 8729.757812 86.015404 10779.507812 90.977127 12929.886719 92.550591 5539.144043 98.057999 3428.715576 104.992577 24100.882812 110.059914 6255.410156 133.037231 57625.277344 154.047256 39343.796875 159.566971 2434.826904 161.032074 3097.209229 172.979492 4380.706543 174.050201 4245.328125 174.06395 6780.137695 190.095184 16556.474609 192.110474 49213.269531 197.196762 2422.376221 218.089981 137885.859375 218.12114 3595.630615 221.972809 2249.421631 236.037338 3671.058838 236.049667 6510.809082 236.100464 1155340.625 236.127319 3717.7146 249.084717 2293.927246 249.15036 2243.903809 END IONS BEGIN IONS TITLE=CCMSLIB00016350316 PEPMASS=176.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@H]1CCSC1=O INCHI=InChI=1S/C7H13NO2S/c1-5(9)4-8-6-2-3-11-7(6)10/h5-6,8-9H,2-4H2,1H3/t5?,6-/m0/s1 INCHIAUX=ZJIJZAFACUUVCP-GDVGLLTNSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350316 SCANS=7289 56.050339 538084.25 58.06601 1233652.0 58.46981 60099.34375 65.542137 57568.929688 67.095161 49865.164062 69.05793 55403.933594 70.065872 159586.671875 73.011414 728232.25 76.076302 94685.046875 79.054939 84424.140625 84.081467 596725.5 87.02697 641576.625 90.037949 91292.203125 92.54911 100876.96875 92.5541 135370.140625 96.081062 182890.28125 101.006027 173319.21875 112.112289 391551.375 113.04229 1438615.375 113.826012 60507.035156 114.03788 141011.6875 114.091469 386512.75 115.64045 60795.214844 128.208527 58921.328125 130.049026 97354.835938 130.068573 19757646.0 130.088348 107921.65625 130.122742 1360862.25 148.070084 460008.8125 148.078979 22597638.0 152.270111 60369.71875 158.06337 5921165.0 158.11734 71587.421875 176.073898 9569739.0 176.127029 409673.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350317 PEPMASS=176.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@H]1CCSC1=O INCHI=InChI=1S/C7H13NO2S/c1-5(9)4-8-6-2-3-11-7(6)10/h5-6,8-9H,2-4H2,1H3/t5?,6-/m0/s1 INCHIAUX=ZJIJZAFACUUVCP-GDVGLLTNSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350317 SCANS=7290 53.861641 150945.953125 56.05032 2661500.75 58.06599 5727627.5 59.049961 249062.671875 63.911201 169634.34375 70.065887 790369.9375 73.01136 4312768.5 74.891167 201944.21875 76.076286 385458.375 79.05484 338942.3125 80.454208 213691.765625 84.081413 2958747.25 87.026894 3824737.5 90.037804 687833.75 92.551079 358496.1875 96.08152 1230145.125 101.006027 840967.3125 112.112503 941083.6875 113.042267 5968018.5 114.037689 1108173.625 114.091583 2029367.0 118.032837 233101.390625 126.110313 236172.234375 130.048447 685325.5625 130.068542 86377920.0 130.122574 2414309.25 140.053055 252400.1875 148.054413 727617.4375 148.07019 2083611.375 148.078934 97453384.0 148.103531 621914.5625 148.736618 201120.40625 158.063354 26398136.0 158.117706 829087.625 176.073853 39479216.0 176.128113 648610.5625 193.426956 242032.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350318 PEPMASS=176.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@H]1CCSC1=O INCHI=InChI=1S/C7H13NO2S/c1-5(9)4-8-6-2-3-11-7(6)10/h5-6,8-9H,2-4H2,1H3/t5?,6-/m0/s1 INCHIAUX=ZJIJZAFACUUVCP-GDVGLLTNSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350318 SCANS=7291 52.94408 253042.1875 53.47356 269044.6875 53.878891 276757.5625 55.91296 293265.15625 56.05035 5219031.0 57.058689 296422.90625 58.066021 10362654.0 59.049992 320841.90625 63.076599 313633.78125 70.065948 1620140.0 71.595581 351383.8125 73.011414 7198851.5 76.076424 840695.75 79.054626 332105.9375 80.351257 370587.6875 81.610817 310641.90625 84.081467 5514096.0 85.011261 732528.875 87.026878 6544531.0 90.037903 726379.0 92.551987 721467.5 95.884209 398769.71875 96.081398 1880282.75 101.006126 1048515.0625 113.042297 11348762.0 113.048622 215433.0 114.037628 1860772.625 114.091621 4134900.5 115.883614 347809.125 123.568527 352496.0625 130.048538 1105851.0 130.068573 158213440.0 130.088989 1183579.0 130.12291 701397.75 131.062836 327860.3125 140.052917 554331.1875 148.054489 1357600.125 148.060135 791086.875 148.078979 194233712.0 148.103348 1221437.5 158.06337 50347760.0 176.073914 77282472.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350319 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=YSDMEIXUHVTBPV-PPSBICQBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350319 SCANS=7292 58.066029 2787421.75 69.070618 1612448.125 70.065964 798261.1875 74.848648 192547.671875 84.081444 604618.5625 86.097031 2898650.5 92.551933 700898.375 97.101669 273070.15625 98.485428 189946.609375 109.101357 316603.25 116.070686 242939.96875 126.127792 22811642.0 130.068222 507526.875 144.084351 814645.1875 144.114716 828128.9375 144.119659 661344.75 144.138229 113147248.0 144.161743 771657.6875 162.094238 464758.4375 172.079239 523110.6875 172.132996 5928074.0 190.089172 1201663.625 190.143677 31228470.0 196.395248 192667.84375 203.323715 203554.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350320 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=YSDMEIXUHVTBPV-PPSBICQBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350320 SCANS=7293 50.795559 13203.774414 53.714619 15577.777344 56.454819 13902.092773 58.066021 294624.65625 63.486469 18485.923828 69.070602 184791.703125 70.065979 54708.09375 71.707169 15583.289062 78.04892 16397.751953 84.081497 57746.25 86.097122 317199.40625 92.551048 34578.035156 116.038773 16551.587891 116.070541 26378.330078 126.127853 2148949.5 130.068451 54664.019531 144.114578 73063.601562 144.120148 45319.464844 144.13829 10920362.0 144.161728 74620.125 150.543457 17980.769531 162.094788 27142.25 172.078049 33800.125 172.133163 535740.9375 190.090012 73878.84375 190.143707 2800705.5 190.179596 32587.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016350321 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=YSDMEIXUHVTBPV-PPSBICQBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350321 SCANS=7294 58.066071 177644.40625 69.070793 86971.21875 69.607094 11793.572266 70.065903 34396.285156 81.348396 15177.354492 84.081612 27928.736328 86.097 202526.453125 92.550102 24537.007812 92.6791 14554.712891 98.096916 22506.990234 114.091667 80576.015625 116.07077 35927.515625 124.09288 20248.800781 126.07222 246031.296875 126.080727 17602.962891 126.108498 46103.769531 126.127853 1253785.375 130.086136 43436.203125 142.086594 16246.482422 142.103699 23360.5 144.083633 17203.626953 144.13829 6642607.5 144.161758 43262.75 148.027435 16475.769531 154.122833 22866.189453 170.098083 36469.007812 172.133057 350155.5625 190.129471 41405.160156 190.143707 2024245.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350322 PEPMASS=212.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=YSDMEIXUHVTBPV-PPSBICQBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350322 SCANS=7295 50.242641 1511.881348 51.05344 1476.570312 58.066021 16993.445312 61.38134 1638.185791 63.780701 1780.768188 66.178879 1655.688721 68.050148 2209.906006 71.211731 1678.928345 82.627731 1612.606689 92.552589 5898.15918 97.0765 176065.375 97.081909 1837.096069 97.083199 1888.304932 98.096519 2234.208984 109.076347 158345.625 109.082497 2769.56543 109.084053 5037.769043 115.837837 1866.740601 116.107277 13197.436523 126.093407 3593.027832 126.102661 72385.835938 126.110397 1525.845581 127.366219 1894.929932 137.059357 2534.318115 137.160492 1988.380615 152.118103 71219.226562 154.138397 1990.970459 166.133728 4929.253418 194.165146 19902.566406 212.125931 142535.765625 212.139847 7018.496582 212.175522 1098355.5 212.217102 6185.508789 212.22966 2093.038818 216.896683 2544.313477 END IONS BEGIN IONS TITLE=CCMSLIB00016350323 PEPMASS=212.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=YSDMEIXUHVTBPV-PPSBICQBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350323 SCANS=7296 50.347 7627.19043 54.166859 7003.255859 55.56039 6872.597168 58.06591 70497.140625 73.742271 9183.970703 76.076942 7726.19043 85.930748 11514.358398 91.054573 19238.501953 92.504707 8829.025391 92.548866 30707.578125 92.555191 25015.548828 97.07653 829196.8125 98.057892 27066.287109 99.096489 9117.210938 105.894112 8388.664062 109.068764 23360.953125 109.076347 774327.4375 109.084099 21773.814453 116.10701 52830.628906 124.086739 11328.402344 126.10273 312053.90625 132.333984 8521.820312 137.059769 120127.914062 152.118149 348800.65625 166.120911 14121.429688 166.133698 14199.511719 174.473022 10042.883789 194.116135 19372.923828 194.165054 95696.539062 212.109924 35006.816406 212.125732 2079034.625 212.175522 4776024.0 212.217133 22117.75 212.229416 13714.797852 233.067566 8683.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016350324 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=AHJBPWJIFHJKKQ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350324 SCANS=7297 55.715549 2812.137207 56.050369 4622.730957 58.06601 5871.283691 60.513741 2947.120361 67.055069 3662.978271 72.081451 4069.682861 76.076523 25118.912109 84.071022 5221.521973 84.081429 939111.6875 85.065498 10559.00293 86.097153 24752.429688 90.977119 3528.147461 92.55278 8626.239258 95.049423 3903.365479 102.092102 3195.614014 112.075951 21450.978516 112.112373 3863.369873 120.003662 5543.395996 124.112244 62264.585938 126.127739 26448.640625 128.070419 4885.564453 130.078644 7484.909668 130.086334 573599.9375 130.123108 15517.869141 135.417389 3296.928955 142.122681 866783.875 142.145859 5933.266602 144.136993 3433.174561 152.107147 5684.991699 159.14917 15878.411133 160.133072 37383.089844 164.029434 10645.512695 169.133591 31656.126953 170.117462 412076.4375 187.144073 146368.1875 188.128082 873607.9375 205.154633 841343.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350325 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=AHJBPWJIFHJKKQ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350325 SCANS=7298 52.27103 21456.095703 52.68396 26157.826172 55.95052 20943.195312 75.792831 27275.966797 88.236473 28891.460938 90.977203 9004191.0 90.988876 56832.628906 92.552063 51467.125 152.068314 100411.085938 158.964035 1399407.75 186.19957 27870.623047 209.124847 133141.953125 210.11026 57814.601562 222.463531 30608.720703 227.118271 45019.484375 227.136414 2464147.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350326 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(12)6-11-8(9(13)14)4-2-3-5-10/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=DTQPZFDWGLFIRC-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350326 SCANS=7299 55.715549 2812.137207 56.050369 4622.730957 58.06601 5871.283691 60.513741 2947.120361 67.055069 3662.978271 72.081451 4069.682861 76.076523 25118.912109 84.071022 5221.521973 84.081429 939111.6875 85.065498 10559.00293 86.097153 24752.429688 90.977119 3528.147461 92.55278 8626.239258 95.049423 3903.365479 102.092102 3195.614014 112.075951 21450.978516 112.112373 3863.369873 120.003662 5543.395996 124.112244 62264.585938 126.127739 26448.640625 128.070419 4885.564453 130.078644 7484.909668 130.086334 573599.9375 130.123108 15517.869141 135.417389 3296.928955 142.122681 866783.875 142.145859 5933.266602 144.136993 3433.174561 152.107147 5684.991699 159.14917 15878.411133 160.133072 37383.089844 164.029434 10645.512695 169.133591 31656.126953 170.117462 412076.4375 187.144073 146368.1875 188.128082 873607.9375 205.154633 841343.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350327 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(12)6-11-8(9(13)14)4-2-3-5-10/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=DTQPZFDWGLFIRC-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350327 SCANS=7300 52.27103 21456.095703 52.68396 26157.826172 55.95052 20943.195312 75.792831 27275.966797 88.236473 28891.460938 90.977203 9004191.0 90.988876 56832.628906 92.552063 51467.125 152.068314 100411.085938 158.964035 1399407.75 186.19957 27870.623047 209.124847 133141.953125 210.11026 57814.601562 222.463531 30608.720703 227.118271 45019.484375 227.136414 2464147.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350328 PEPMASS=208.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H17NO3S/c1-6(10)5-9-7(8(11)12)3-4-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)/t6?,7-/m0/s1 INCHIAUX=FGNQUWMJOUDFED-MLWJPKLSSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350328 SCANS=7301 52.024422 224627.375 56.0476 145991.703125 56.050381 2567237.5 58.06303 300470.8125 58.06601 8976133.0 58.068451 112648.6875 58.069069 169202.65625 59.050079 268235.65625 61.011551 891153.625 69.954231 105116.90625 70.065933 1158355.375 73.007172 217989.25 73.011383 6731520.5 73.014511 172256.0 73.065514 2242403.0 74.060783 167182.203125 76.076424 1094817.0 79.054779 346856.15625 84.044884 274853.28125 84.081383 2795605.25 85.011208 464921.4375 87.02684 3929685.5 88.022079 275895.4375 88.039917 1841553.625 89.042488 7305352.0 90.017967 138897.65625 90.037773 4315901.0 92.033493 191508.640625 92.553093 288375.53125 96.081253 1492901.625 99.94117 128719.867188 100.022018 321886.46875 101.029488 231407.015625 102.055122 182500.90625 105.036858 209305.890625 113.042221 5437813.5 114.037537 3023241.75 114.055206 5201503.5 114.091637 4330986.0 115.020348 161127.03125 116.02932 523905.875 116.070862 3648363.25 117.037109 1398072.25 118.032143 313785.0625 120.028229 114575.867188 128.070724 273606.84375 130.048508 526074.3125 130.068573 64637956.0 130.085876 3806831.0 130.094757 194057.53125 132.047867 330042.34375 133.031891 667504.4375 140.052521 2117545.75 146.081879 135658.953125 148.026642 211512.1875 148.040955 228585.0625 148.046661 389626.3125 148.054688 697021.9375 148.059479 1264322.0 148.078964 152829200.0 148.098465 1090188.5 148.103409 1062008.25 148.110733 528670.0625 150.058151 220979.40625 156.101608 936814.5 158.063339 14333104.0 162.094162 440257.03125 172.078888 13132626.0 173.063004 7030302.0 174.112396 338539.21875 176.073776 2633424.5 183.716705 128444.71875 190.05423 184507.46875 190.089478 20750324.0 208.100098 104497864.0 208.141464 796033.3125 208.168777 749409.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350329 PEPMASS=208.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C8H17NO3S/c1-6(10)5-9-7(8(11)12)3-4-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)/t6?,7-/m0/s1 INCHIAUX=FGNQUWMJOUDFED-MLWJPKLSSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350329 SCANS=7302 50.45599 273376.8125 50.511341 258509.640625 56.050289 1178954.875 58.066021 4417944.5 61.011452 625522.6875 70.065727 421826.15625 70.78434 254221.28125 73.008492 282875.5625 73.011513 2971658.75 73.06546 1202337.125 76.076393 446482.28125 82.202553 281343.125 84.081306 1148882.0 87.027046 1870646.5 88.03994 458069.71875 89.042549 3966468.5 90.037788 2117849.75 92.550179 419029.5 96.081413 634661.875 106.255051 322791.4375 111.779388 266220.6875 113.042053 2223632.75 114.037521 1303863.0 114.055267 2979030.0 114.091637 2586903.0 116.070633 1551022.75 117.037231 389045.0625 122.84462 280972.9375 123.917091 278094.59375 130.068558 29025504.0 130.086121 1584663.875 140.052948 774781.5 147.355331 339671.71875 148.078964 69955688.0 156.101288 349069.28125 158.063431 5545376.5 162.094803 529116.75 172.078812 6053966.0 173.063187 3157848.5 176.073822 892935.3125 190.071915 417205.375 190.089523 9347786.0 208.100052 48616348.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350330 PEPMASS=191.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(11)5-10-7(8(12)13)3-2-4-9/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=NZOSMIBDYDLSRS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350330 SCANS=7303 57.98156 17438.152344 58.06591 40732.566406 66.351257 15272.078125 69.494438 18851.107422 70.06591 1881481.625 70.068993 23039.089844 76.076302 209429.90625 77.115067 15940.380859 80.776176 18094.851562 86.060707 18565.0625 92.550499 32045.53125 96.603622 17353.25 98.096642 21610.474609 102.674629 18719.585938 103.927292 17016.503906 109.969543 21410.193359 110.096733 444115.5 116.070869 3266191.0 116.107063 256353.640625 120.003563 20574.347656 128.107086 3302403.0 132.065231 30251.599609 150.013779 87984.945312 155.117813 964437.8125 156.101837 1882974.25 173.128387 2303805.75 174.112411 4497436.5 191.040894 131861.40625 191.076614 2256479.25 191.125275 29478.267578 191.138885 1360725.5 191.174606 180211.1875 207.959915 22611.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016350331 PEPMASS=213.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(11)5-10-7(8(12)13)3-2-4-9/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=NZOSMIBDYDLSRS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350331 SCANS=7304 52.58691 1500.581665 88.089432 1698.559204 92.552757 6277.108887 97.076683 10326.757812 97.701477 1850.115967 98.073776 3747.716309 98.079811 6466.04248 109.076302 6575.329102 110.079536 5641.749023 112.458527 1727.065552 118.055077 18543.410156 120.437447 1961.854736 126.102608 4709.831055 127.106361 3921.940918 141.119568 1593.385254 152.118698 2010.24292 153.081635 2005.72522 153.12149 4701.3125 158.176529 1965.538452 174.160263 2488.409424 185.020844 2119.841064 195.166595 1805.821045 196.09433 3082.93457 203.189713 1873.597168 213.120773 426430.125 213.17865 108796.03125 213.196396 1776.720459 213.717941 1934.036987 END IONS BEGIN IONS TITLE=CCMSLIB00016350332 PEPMASS=213.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(11)5-10-7(8(12)13)3-2-4-9/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=NZOSMIBDYDLSRS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350332 SCANS=7305 54.17004 6639.544434 55.427311 7086.929688 57.694721 7228.846191 58.277409 7521.236816 59.300018 6784.430664 67.998611 7255.705078 81.880287 10416.731445 92.549423 12817.196289 92.554123 14692.234375 98.057716 19330.070312 101.35144 8433.978516 131.482376 8496.967773 137.09642 8381.668945 138.016144 11557.570312 138.05249 626055.4375 168.112976 9602.357422 178.083405 33099.589844 195.092392 12672.433594 195.110489 277114.3125 196.094482 396414.71875 196.113068 15966.986328 207.028091 8054.307617 213.086304 36859.0 213.120819 1579008.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350333 PEPMASS=191.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(11)5-10-4-2-3-7(9)8(12)13/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=WVXJWJGKCNBZMF-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350333 SCANS=7306 57.98156 17438.152344 58.06591 40732.566406 66.351257 15272.078125 69.494438 18851.107422 70.06591 1881481.625 70.068993 23039.089844 76.076302 209429.90625 77.115067 15940.380859 80.776176 18094.851562 86.060707 18565.0625 92.550499 32045.53125 96.603622 17353.25 98.096642 21610.474609 102.674629 18719.585938 103.927292 17016.503906 109.969543 21410.193359 110.096733 444115.5 116.070869 3266191.0 116.107063 256353.640625 120.003563 20574.347656 128.107086 3302403.0 132.065231 30251.599609 150.013779 87984.945312 155.117813 964437.8125 156.101837 1882974.25 173.128387 2303805.75 174.112411 4497436.5 191.040894 131861.40625 191.076614 2256479.25 191.125275 29478.267578 191.138885 1360725.5 191.174606 180211.1875 207.959915 22611.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016350334 PEPMASS=213.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(11)5-10-4-2-3-7(9)8(12)13/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=WVXJWJGKCNBZMF-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350334 SCANS=7307 52.58691 1500.581665 88.089432 1698.559204 92.552757 6277.108887 97.076683 10326.757812 97.701477 1850.115967 98.073776 3747.716309 98.079811 6466.04248 109.076302 6575.329102 110.079536 5641.749023 112.458527 1727.065552 118.055077 18543.410156 120.437447 1961.854736 126.102608 4709.831055 127.106361 3921.940918 141.119568 1593.385254 152.118698 2010.24292 153.081635 2005.72522 153.12149 4701.3125 158.176529 1965.538452 174.160263 2488.409424 185.020844 2119.841064 195.166595 1805.821045 196.09433 3082.93457 203.189713 1873.597168 213.120773 426430.125 213.17865 108796.03125 213.196396 1776.720459 213.717941 1934.036987 END IONS BEGIN IONS TITLE=CCMSLIB00016350335 PEPMASS=213.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(11)5-10-4-2-3-7(9)8(12)13/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=WVXJWJGKCNBZMF-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350335 SCANS=7308 54.17004 6639.544434 55.427311 7086.929688 57.694721 7228.846191 58.277409 7521.236816 59.300018 6784.430664 67.998611 7255.705078 81.880287 10416.731445 92.549423 12817.196289 92.554123 14692.234375 98.057716 19330.070312 101.35144 8433.978516 131.482376 8496.967773 137.09642 8381.668945 138.016144 11557.570312 138.05249 626055.4375 168.112976 9602.357422 178.083405 33099.589844 195.092392 12672.433594 195.110489 277114.3125 196.094482 396414.71875 196.113068 15966.986328 207.028091 8054.307617 213.086304 36859.0 213.120819 1579008.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350336 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(14)8-13-11(12(15)16)7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=MHAUAYUKTVTAEW-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350336 SCANS=7309 50.513271 25562.533203 58.06601 64960.714844 59.050091 35588.785156 68.050194 33406.710938 76.076317 30652.857422 91.055183 106021.789062 92.548271 60835.613281 92.553627 99404.015625 103.054497 276225.28125 105.070259 772899.5625 107.049438 157934.859375 109.076141 49595.457031 118.065437 374097.875 120.080971 1705226.375 121.064507 57927.105469 128.062347 121406.828125 131.049149 471086.46875 131.073563 53957.398438 131.084763 41637.636719 132.080734 72088.65625 143.085632 224543.75 148.112305 74716.273438 149.059647 119623.976562 160.111984 13524455.0 160.139236 89325.742188 164.090973 57220.289062 178.122513 17005664.0 206.117477 2707661.25 224.127945 6838231.5 224.164154 126538.742188 224.212616 182290.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016350337 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(14)8-13-11(12(15)16)7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=MHAUAYUKTVTAEW-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350337 SCANS=7310 55.26403 218312.671875 58.065941 402309.34375 70.261993 232662.140625 79.054787 346513.65625 85.330093 241137.5625 91.054916 990015.625 92.549004 399668.5625 92.553932 553009.6875 103.05471 1798356.875 105.06321 362157.65625 105.070267 5996675.0 105.825867 260192.234375 107.049561 1614238.25 107.055717 244802.078125 110.306992 239212.9375 118.065376 2724156.5 119.072983 334736.84375 120.072327 608465.8125 120.080963 12055761.0 128.062683 566911.0625 130.065079 545774.5625 131.049088 2892756.25 131.072601 377186.71875 131.085632 262224.5625 132.065933 280544.375 132.08078 389798.5 143.085312 1733694.625 149.059845 736353.625 160.112015 97994808.0 160.139297 631885.0625 178.122543 129740760.0 178.154602 715426.625 180.750763 267266.65625 188.106018 398172.28125 206.117432 19369612.0 206.137238 635119.5625 206.146561 340303.78125 224.127914 49638280.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350338 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(10)5-9-4-2-3-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=IFGBELRACZZBOX-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350338 SCANS=7311 59.05011 77324.632812 60.559689 37432.414062 65.989647 44524.625 70.062103 71590.65625 70.065918 1383270.625 70.069641 85145.65625 70.104988 49683.238281 92.551117 138221.265625 94.709602 48424.253906 110.096809 2007461.25 110.104561 54892.414062 125.759239 46213.714844 128.087631 108811.664062 128.107147 15740239.0 153.361084 49795.78125 156.101944 8084669.5 174.112457 17854538.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350339 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(10)5-9-4-2-3-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=IFGBELRACZZBOX-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350339 SCANS=7312 59.050011 8638.40332 70.065872 164439.375 70.069656 9781.231445 72.133377 6213.229492 73.276009 5964.400879 90.037781 10592.967773 92.54863 12373.688477 92.554482 11905.724609 97.801483 4889.566406 103.919342 5548.593262 110.096741 245133.953125 111.105591 5290.980957 116.071007 13580.254883 128.087509 9706.575195 128.107071 1733653.125 129.102509 12017.963867 144.274521 6431.760742 146.117157 9134.161133 156.081985 9949.424805 156.101837 963389.9375 161.345627 6136.203613 174.081757 7864.322266 174.089203 11295.472656 174.11235 2043302.5 174.143661 12038.446289 175.118408 16238.203125 180.725388 6055.273926 END IONS BEGIN IONS TITLE=CCMSLIB00016350340 PEPMASS=174.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(10)5-9-4-2-3-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=IFGBELRACZZBOX-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350340 SCANS=7313 51.068008 1556.30835 52.44566 1862.92334 58.06601 2320.501221 59.05011 5609.099121 66.912537 1531.127441 70.062782 1893.907593 70.065903 107645.914062 72.08168 2212.829346 74.060966 2219.466064 84.081306 3115.588867 86.060997 3061.491455 86.092377 1945.886597 86.096977 13888.133789 87.100456 4322.715332 90.037758 6508.342285 92.549362 6558.121094 96.081451 3182.267578 100.112778 2159.546387 101.116081 3877.855225 103.123497 13826.634766 110.088928 4126.880859 110.096779 149758.078125 110.104767 3102.531982 111.080963 1850.066528 112.075928 4072.729004 114.055138 2728.948486 114.091698 6397.689453 115.087418 3483.280273 115.095062 7699.981934 116.071083 3969.61377 126.091232 4840.48584 128.07016 2548.745117 128.087708 7516.618652 128.107117 1155024.5 128.122498 5308.397949 128.126434 5383.258789 129.092041 3128.490234 129.10231 166598.46875 129.110352 11438.192383 131.117935 6519.346191 131.154251 2060.74585 132.121628 16726.621094 137.477768 1821.216187 139.074875 3606.876465 145.133438 2245.145996 146.063019 11609.72168 146.117447 8324.53125 146.137177 12309.867188 147.121658 2447.536865 156.101913 593054.375 174.080887 6860.392578 174.112427 1135327.5 174.145447 10247.97168 174.159729 19438.408203 174.181442 2793.83252 181.786285 2485.518311 END IONS BEGIN IONS TITLE=CCMSLIB00016350341 PEPMASS=196.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(10)5-9-4-2-3-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=IFGBELRACZZBOX-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350341 SCANS=7314 53.80809 44154.234375 71.575607 44670.871094 80.339928 45406.417969 89.592331 49789.828125 92.552719 102979.171875 96.710114 48981.125 99.805779 45390.074219 110.05912 52256.195312 150.088913 67762.1875 156.241302 49127.839844 178.083694 1204245.625 179.777863 50637.039062 196.09436 14721018.0 196.125488 55948.871094 196.13179 153798.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016350342 PEPMASS=164.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CO)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-4(9)2-7-5(3-8)6(10)11/h4-5,7-9H,2-3H2,1H3,(H,10,11) INCHIAUX=WICNPCRKACZOEK-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350342 SCANS=7315 56.050301 16972.496094 58.066002 39797.289062 59.05011 22851.498047 60.04525 176607.8125 68.050301 43681.582031 72.077377 24813.982422 72.081528 976747.9375 72.084839 18098.169922 72.085648 31525.505859 75.727753 17593.263672 76.679176 18303.923828 79.837639 18002.617188 82.065582 110879.117188 83.300034 19509.380859 86.506378 21748.908203 88.039864 996525.6875 92.550598 40482.199219 100.076118 2500871.5 102.306953 18996.259766 110.060432 50200.722656 116.070801 78800.625 118.068878 30083.455078 118.086456 2656206.75 118.559631 25728.886719 125.614967 17214.160156 128.070709 568763.9375 128.080353 22578.828125 140.290588 20596.886719 146.081085 1785631.625 164.09166 2753927.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350343 PEPMASS=186.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CO)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-4(9)2-7-5(3-8)6(10)11/h4-5,7-9H,2-3H2,1H3,(H,10,11) INCHIAUX=WICNPCRKACZOEK-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350343 SCANS=7316 60.080269 15733.303711 61.861691 13652.918945 67.200043 15327.128906 92.550972 22697.339844 117.808647 16719.712891 138.052612 23299.628906 140.068436 35103.433594 156.05101 31804.308594 156.062958 401162.34375 168.063248 156388.046875 174.806351 20125.099609 178.387253 17364.798828 186.073532 2993101.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350344 PEPMASS=178.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C7H15NO4/c1-4(9)3-8-6(5(2)10)7(11)12/h4-6,8-10H,3H2,1-2H3,(H,11,12) INCHIAUX=FLNSORLDMJAETD-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350344 SCANS=7317 56.050331 3414.028564 58.066051 23024.824219 59.049931 2830.744385 60.04509 9354.96875 68.050148 8465.71875 70.029678 2485.307373 72.077789 5047.436523 72.081497 56983.925781 73.065536 6516.794434 75.007332 3164.200439 75.02697 20542.302734 76.865341 2676.972656 82.065643 15159.834961 84.081223 7453.87207 85.887253 2986.615479 88.039879 11985.589844 94.460762 2707.812988 100.06942 6456.121094 100.076103 156852.609375 102.055367 250207.671875 102.06237 4948.109863 105.070236 10545.712891 110.060303 13102.642578 112.112617 4061.761719 118.068108 4342.101074 118.086479 203404.609375 118.0951 5541.310059 118.098984 3426.780029 120.065514 3198.092285 128.070679 5429.84375 130.06871 3117.145508 130.086288 8383.469727 130.12291 8750.139648 132.064453 49019.820312 132.084427 8570.100586 132.128357 9684.746094 133.03183 6252.509766 136.076355 3895.184082 142.068283 5936.880371 142.086517 15347.164062 142.103836 3309.921143 150.074585 56726.125 150.084885 5593.14502 160.05925 12933.978516 160.07959 12240.06543 160.096909 178417.90625 160.11203 37283.089844 161.079468 7889.449707 165.631714 2859.511963 167.935196 3002.882812 178.070297 18631.132812 178.092148 6344.978516 178.107498 283324.59375 178.123199 33379.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016350345 PEPMASS=178.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C7H15NO4/c1-4(9)3-8-6(5(2)10)7(11)12/h4-6,8-10H,3H2,1-2H3,(H,11,12) INCHIAUX=FLNSORLDMJAETD-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350345 SCANS=7318 55.05518 91744.8125 56.050339 1020573.75 58.065971 301506.25 59.049931 254615.453125 63.280731 77455.976562 69.070717 110526.335938 70.065804 565686.5 74.024361 751444.3125 74.06073 931754.0 79.055 223476.28125 79.983292 78385.273438 81.057899 117842.96875 81.070503 115796.3125 84.045013 127902.992188 86.060593 647834.0 86.064888 77000.054688 86.09713 190241.859375 90.517609 115900.0 92.551903 271169.25 94.058121 84733.992188 94.065559 223800.296875 94.89328 81963.414062 96.081284 3194224.0 96.08754 136163.375 98.060493 343474.375 98.096832 574652.1875 99.044182 122926.859375 102.048523 104930.984375 102.055367 3308204.25 114.091621 19444744.0 116.070847 5590281.0 124.075989 142426.796875 132.101929 16695199.0 134.081451 217733.625 138.932678 88547.835938 142.086197 4330835.5 160.086563 190439.296875 160.09671 12036661.0 178.107269 19305758.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350346 PEPMASS=200.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C7H15NO4/c1-4(9)3-8-6(5(2)10)7(11)12/h4-6,8-10H,3H2,1-2H3,(H,11,12) INCHIAUX=FLNSORLDMJAETD-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350346 SCANS=7319 57.583961 64851.949219 85.618446 56738.40625 90.977058 87640.890625 92.551666 178885.359375 138.053116 111077.21875 154.083679 233603.015625 156.063004 6387626.5 164.068192 76579.625 172.113831 276995.28125 182.078674 2220880.0 200.089203 13976949.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350347 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-9(17)7-15-13(14(18)19)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,15-17H,6-7H2,1H3,(H,18,19) INCHIAUX=PJXKBLHJMHOILX-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350347 SCANS=7320 54.94215 21150.224609 58.129341 19387.244141 68.050179 28472.085938 70.916107 23306.244141 86.060631 89404.039062 90.977226 33494.597656 92.552887 27118.96875 114.055183 206452.84375 118.065109 73734.140625 130.065292 34554.363281 132.065399 944478.5625 132.080704 2059168.375 140.434525 30540.191406 144.080597 200755.0625 146.059967 1351814.125 160.07576 27898.320312 170.060013 100176.585938 183.742996 24667.546875 188.070541 3991810.75 217.133484 259911.140625 222.126419 25757.568359 224.044571 28733.355469 263.138794 1186878.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350348 PEPMASS=285.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-9(17)7-15-13(14(18)19)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8-9,13,15-17H,6-7H2,1H3,(H,18,19) INCHIAUX=PJXKBLHJMHOILX-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350348 SCANS=7321 58.563862 18544.6875 58.936111 22391.892578 65.665108 20699.607422 71.982819 34704.710938 85.556213 22083.570312 90.977119 74800.65625 92.552383 71757.78125 104.04818 20903.439453 110.058167 165709.140625 154.047363 3152124.0 178.846695 22298.148438 182.057617 591178.4375 191.933975 21772.068359 210.05246 580044.1875 231.580017 22170.728516 267.109863 131896.359375 285.120667 5808023.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350349 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-8(14)7-13-11(12(16)17)6-9-2-4-10(15)5-3-9/h2-5,8,11,13-15H,6-7H2,1H3,(H,16,17) INCHIAUX=OFKRUYKQPLFTDW-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350349 SCANS=7322 55.628151 23436.744141 58.066021 188310.0625 65.06929 26920.703125 71.573891 25718.800781 76.076439 284952.375 84.864098 26005.326172 91.055 53932.914062 92.551804 98968.226562 93.070122 37719.351562 95.049622 48866.652344 97.482323 28531.738281 107.04953 139201.6875 109.063988 37524.222656 119.049423 514503.90625 121.056732 58048.601562 121.065018 896049.3125 123.034866 50624.648438 123.044197 1417053.0 131.085388 53863.816406 134.059937 323846.75 135.067825 52947.324219 136.075638 568820.0625 137.058472 32161.960938 147.043991 1023485.375 147.068298 52046.234375 147.08046 43752.050781 148.07515 47196.316406 159.080429 94008.15625 165.05455 2211150.0 176.106918 3893944.75 194.117523 9617856.0 222.090714 48241.414062 222.112259 1032656.375 222.132721 64457.082031 240.122772 5210873.5 264.145111 33810.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016350350 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-8(14)7-13-11(12(16)17)6-9-2-4-10(15)5-3-9/h2-5,8,11,13-15H,6-7H2,1H3,(H,16,17) INCHIAUX=OFKRUYKQPLFTDW-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350350 SCANS=7323 70.128677 21682.021484 85.019203 23290.671875 90.977303 26274.082031 98.057907 84620.6875 113.022293 23955.599609 131.412521 24902.416016 148.89772 24990.130859 194.022324 423140.71875 194.791611 28196.640625 244.094696 137635.15625 262.104828 7029286.5 262.16214 38740.9375 265.970459 23192.662109 281.231079 24003.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016350351 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12) INCHIAUX=LQFKABMWUHITQU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350351 SCANS=7324 54.00219 20812.236328 55.854919 23836.197266 72.08139 35805.863281 92.551437 114192.78125 112.112511 472549.03125 128.690552 28426.484375 130.122711 1530955.625 154.176437 25859.080078 158.117188 112632.953125 176.127853 466471.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016350352 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12) INCHIAUX=LQFKABMWUHITQU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350352 SCANS=7325 55.055038 14517.967773 56.05027 6979.623535 58.065891 8643.614258 59.05011 4652.158203 70.065987 11036.513672 72.077423 7483.425781 72.081512 213188.09375 72.084877 5233.959473 72.806702 4410.801758 73.078339 17927.642578 73.084862 195333.15625 73.088127 4035.928223 81.223267 3932.800049 82.723534 4582.008301 84.081299 8800.097656 92.549637 10267.5 95.085777 27136.070312 99.502213 4529.909668 101.583641 3911.799072 110.097076 5438.322754 112.112389 675839.9375 118.086487 185365.265625 119.089897 407791.0625 128.106903 34011.941406 129.102341 84495.179688 129.110245 5289.454102 130.068436 71458.53125 130.10672 524298.9375 130.12262 1973443.875 130.1427 10361.554688 148.079056 70026.0625 156.101471 7290.080078 158.063507 19309.150391 158.105225 17276.164062 158.117676 118349.710938 176.065201 22056.714844 176.074783 24250.574219 176.114639 52411.996094 176.128311 602834.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350353 PEPMASS=198.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5-7,9-10H,4H2,1-3H3,(H,11,12) INCHIAUX=LQFKABMWUHITQU-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch1_P7_A8.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350353 SCANS=7326 50.288681 1606.311768 58.065979 12192.5 59.449299 1346.599121 70.481056 1440.515503 78.888474 1784.421753 83.013779 1550.053589 83.060997 27299.351562 92.548668 4219.321289 92.554657 3779.757324 95.060928 33070.453125 98.057793 2816.083252 98.096878 1784.77063 100.112167 1964.910278 104.107147 5555.941895 109.076332 5216.938965 110.071083 1676.703491 112.087341 34739.71875 116.107262 14348.231445 138.091827 2274.2146 138.102478 43384.726562 154.133575 4275.840332 156.166595 2221.442383 159.149307 8637.19043 180.099442 2842.036377 180.113724 2977.271729 180.149673 12821.019531 198.057098 3280.814453 198.110046 309771.21875 198.160019 487399.0 201.779373 1888.070068 END IONS BEGIN IONS TITLE=CCMSLIB00016350354 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO2/c1-13(2,12(15)16)14-10-6-9-11-7-4-3-5-8-11/h3-9,14H,10H2,1-2H3,(H,15,16)/b9-6+ INCHIAUX=OAQAYMBJFSPYPJ-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350354 SCANS=7327 52.947411 1564.736328 63.02364 1929.240356 91.054871 5258.062012 92.549591 3590.578369 92.554321 2553.289307 115.054497 19060.578125 117.052811 8752.352539 117.070068 1373578.75 117.08345 7009.004883 117.087502 8035.100098 117.092133 2635.397217 118.073227 18126.914062 122.059578 2658.804443 203.12677 2303.651367 220.07489 1869.297607 220.131531 16045.413086 220.169556 4490.729492 220.206192 4917.128418 END IONS BEGIN IONS TITLE=CCMSLIB00016350355 PEPMASS=246.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC/C=C/c2ccccc2)CCCC1 INCHI=InChI=1S/C15H19NO2/c17-14(18)15(10-4-5-11-15)16-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,16H,4-5,10-12H2,(H,17,18)/b9-6+ INCHIAUX=GSJNXNYOZXIOAI-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350355 SCANS=7328 57.056519 4535.402832 60.275162 5698.640625 63.023819 6643.009277 83.326942 6408.008789 89.039192 6854.588867 91.054733 93160.085938 92.549393 13625.90918 92.554314 8054.453613 94.978828 9089.232422 97.076424 183783.90625 98.073486 20744.917969 98.079674 198580.5625 99.076759 11422.234375 99.082718 40463.148438 105.070213 41150.285156 109.076141 93777.484375 110.072502 11663.074219 110.079613 93516.265625 111.0765 7027.416992 111.082916 19511.376953 115.05439 189615.484375 115.062134 12972.098633 117.032837 7385.361816 117.052696 60560.726562 117.070023 9748131.0 117.087463 65148.3125 117.102257 8652.786133 135.080048 57180.648438 150.119034 7770.578613 164.05896 6024.327637 190.15831 15615.411133 207.185638 16953.972656 219.203064 25638.566406 228.149429 68302.414062 244.16893 10095.879883 246.092346 116811.664062 246.118958 7646.200195 246.124084 9951.84668 246.149872 58862.113281 246.18692 1253065.25 246.239655 11126.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016350356 PEPMASS=246.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC/C=C/c2ccccc2)CCCC1 INCHI=InChI=1S/C15H19NO2/c17-14(18)15(10-4-5-11-15)16-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,16H,4-5,10-12H2,(H,17,18)/b9-6+ INCHIAUX=GSJNXNYOZXIOAI-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350356 SCANS=7329 50.01606 3544.967041 51.023708 5697.236816 56.730652 2742.43335 62.016041 2464.629639 63.020748 2469.202393 63.023891 7958.121582 65.039497 4612.428711 70.703598 2382.670654 75.026939 4035.281738 91.054626 41108.929688 92.549316 2671.07251 97.076431 122403.539062 97.081627 2572.040527 98.073357 14144.236328 98.079643 96109.046875 99.07682 5925.367676 99.083183 19765.898438 105.069763 3812.331787 109.068382 4076.228516 109.076241 187528.140625 109.083862 7028.862305 110.072838 3519.217529 110.079689 40442.664062 111.076492 4537.104492 111.082962 10317.209961 115.046227 6712.524414 115.054413 152547.3125 116.062302 3838.596191 117.037758 10388.996094 117.052727 42325.890625 117.056419 47440.335938 117.070023 7584961.0 117.083488 33055.039062 117.087471 54021.808594 117.092323 16918.291016 117.107063 7448.235352 124.08744 6893.835938 132.080688 10082.472656 150.118378 3116.490234 155.019516 4811.925781 176.595322 2925.471191 188.106934 4416.853516 228.130569 4022.563477 228.149231 328067.71875 244.169998 7556.094727 246.159454 152637.953125 246.187149 617478.875 246.241364 8669.083984 END IONS BEGIN IONS TITLE=CCMSLIB00016350357 PEPMASS=194.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H15NS/c13-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12-13H,8-10H2/b7-4+ INCHIAUX=UMWMNEZXCLULBG-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350357 SCANS=7330 51.551411 36881.914062 53.10817 41612.691406 54.00515 36918.550781 57.122849 40020.304688 58.065899 111193.453125 59.254311 49046.765625 61.00835 76804.140625 61.01144 1584720.75 72.081459 182459.203125 76.076408 131106.671875 90.026108 262687.21875 90.037666 38505928.0 90.046967 161496.90625 90.049362 314922.5 91.054626 2077425.375 91.060226 112845.125 92.552544 170832.328125 107.476013 46918.292969 112.812317 46945.480469 115.054482 374519.40625 117.07 17721242.0 118.073357 405132.28125 119.076653 468214.9375 119.085663 278352.5 132.081406 79652.171875 136.112137 122474.601562 148.111862 118213.414062 176.143082 2066606.375 177.073334 87530.5625 194.085953 161991.53125 194.099747 8160377.0 194.115372 362802.78125 194.125275 105379.265625 194.139893 578938.1875 194.153671 33266972.0 194.191116 205390.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016350358 PEPMASS=194.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H15NS/c13-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12-13H,8-10H2/b7-4+ INCHIAUX=UMWMNEZXCLULBG-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350358 SCANS=7331 51.168171 2175.261475 58.06609 2589.762207 58.905769 2152.228516 59.814301 2187.48584 61.011471 70526.585938 72.864143 2360.676758 79.28904 2511.635742 90.026077 13440.003906 90.028267 7026.148926 90.037727 1895154.75 90.046753 11052.787109 90.049316 15439.400391 90.052368 5978.541016 91.054626 36595.566406 92.550827 12693.870117 105.070396 3264.965332 115.054413 5506.140625 116.057671 4221.979492 117.063103 8182.958008 117.070068 306685.34375 117.076637 4708.574219 118.066132 12255.311523 118.073372 314843.0 119.076729 374842.84375 120.080963 8563.024414 123.179558 2467.382812 130.065063 97746.804688 130.074799 4336.312012 132.070587 6038.352051 132.080765 191209.5 132.088501 4122.066406 134.096436 4310.687988 139.836288 3075.538086 143.072922 3524.515137 148.075485 21363.195312 158.096375 51949.316406 162.488922 2636.07373 176.106873 100274.414062 176.118515 1639.865112 176.142166 17102.691406 194.099609 459086.65625 194.117477 346975.40625 194.153885 275774.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016350359 PEPMASS=194.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H15NS/c13-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12-13H,8-10H2/b7-4+ INCHIAUX=UMWMNEZXCLULBG-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350359 SCANS=7332 58.065899 77852.585938 59.43964 46736.648438 60.22131 50152.472656 60.422161 49567.332031 61.011459 1691708.25 63.913071 50808.417969 64.802643 55034.417969 72.08149 115337.96875 76.076286 131791.84375 84.820236 55000.527344 90.026138 293240.34375 90.037712 39654712.0 90.046669 131510.84375 90.049393 314940.0625 91.054657 1403665.0 91.060158 78200.226562 92.553368 209393.765625 115.054092 115355.320312 117.070023 5093674.5 119.076927 78549.960938 119.085617 186616.03125 128.750473 60745.09375 134.095612 59138.585938 136.11174 104534.90625 148.111588 100168.921875 176.130905 48801.519531 176.143051 1738112.75 194.099701 9320196.0 194.115036 287305.75 194.122528 54153.679688 194.153748 27175656.0 194.190079 169954.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016350360 PEPMASS=238.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC/C=C/c1ccccc1 INCHI=InChI=1S/C12H15NO2S/c14-12(15)11(9-16)13-8-4-7-10-5-2-1-3-6-10/h1-7,11,13,16H,8-9H2,(H,14,15)/b7-4+ INCHIAUX=LDZLLXKVQKYFDY-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350360 SCANS=7333 52.45261 1948.953857 54.905949 1906.349365 58.065948 4326.68457 59.744629 1923.473755 69.752724 1907.469482 70.065811 21116.130859 71.069283 7705.492676 72.081459 329827.53125 73.078362 9079.332031 73.08477 127052.101562 83.670273 2154.929688 84.081306 511464.75 85.07869 15291.137695 85.084602 267348.0 88.022041 466603.125 91.054314 2559.937744 92.55394 8619.287109 101.100853 3409.794678 101.107651 99959.390625 102.037392 4013.019531 102.054832 3304.449707 102.104668 7976.07373 102.11084 53669.839844 105.001091 4514.666504 105.070183 12770.328125 106.032494 5514.554199 117.000702 2733.020508 117.07 102654.367188 118.073196 3513.818848 134.006012 8509.414062 134.026901 1081561.375 134.087524 2984.388672 134.096146 19593.044922 135.099808 33284.34375 138.845642 2863.144531 166.122604 17189.365234 167.125977 37349.113281 169.085907 2909.455811 184.07196 2956.584473 189.146713 14470.582031 192.084274 5811.020996 206.172958 10278.850586 220.169174 9915.949219 221.172607 238471.40625 238.064651 2886.627686 238.089264 110465.09375 238.139725 4549.293457 238.146225 4120.866699 238.198975 764890.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350361 PEPMASS=238.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC/C=C/c1ccccc1 INCHI=InChI=1S/C12H15NO2S/c14-12(15)11(9-16)13-8-4-7-10-5-2-1-3-6-10/h1-7,11,13,16H,8-9H2,(H,14,15)/b7-4+ INCHIAUX=LDZLLXKVQKYFDY-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350361 SCANS=7334 50.01622 5553.688477 63.024059 4349.439453 63.144642 4372.083984 72.07795 4453.296387 72.081512 62914.96875 73.084892 28904.970703 74.060799 8490.270508 82.128448 4268.446289 84.081322 87302.664062 85.084488 41122.945312 85.087936 3796.03125 88.022057 69230.710938 90.03756 10069.589844 91.054657 67611.84375 92.54895 7255.312012 92.554092 7692.893066 101.029793 5398.478516 101.107697 23311.326172 102.055298 62989.480469 102.072006 5777.835938 102.110863 8361.964844 105.07003 5030.044434 115.054443 222814.3125 116.062393 11377.652344 117.052803 56848.609375 117.056427 49404.71875 117.07003 8928165.0 117.087547 60084.4375 117.092392 27145.986328 117.102333 9527.610352 119.073273 10761.946289 119.085136 7297.270996 132.080688 7307.042969 134.016541 8717.46875 134.026871 222143.140625 141.07164 4927.873047 149.042252 10734.018555 150.552185 4695.800293 151.057571 18358.1875 167.126648 5482.978516 175.057404 24225.259766 192.08374 34584.28125 202.141449 7455.916992 204.381149 5414.454102 220.07901 5387.925781 221.172623 35790.707031 223.844986 4840.612305 238.089325 172315.921875 238.143112 9345.238281 238.162918 44242.570312 238.198837 137597.0 252.182205 5318.57373 END IONS BEGIN IONS TITLE=CCMSLIB00016350362 PEPMASS=191.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C12H18N2/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,14H,5,9-11,13H2/b8-4+ INCHIAUX=LDQHVFFROZFSAP-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350362 SCANS=7335 60.116562 57100.820312 63.023781 114489.8125 78.597862 73129.054688 91.054451 364909.1875 92.553284 334402.71875 115.054337 1621385.5 116.462807 61607.765625 117.032516 97692.554688 117.042618 211547.03125 117.047859 258095.03125 117.052727 917221.0 117.069992 131317736.0 117.083504 497371.3125 117.087471 746710.375 117.092506 317347.65625 117.102837 196832.609375 125.065231 65352.589844 136.909149 68342.289062 174.126907 343818.875 191.153946 7150899.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350363 PEPMASS=319.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC/C=C/c1ccccc1)C(=O)O)NC INCHI=InChI=1S/C17H26N4O2/c1-18-17(19-2)21-13-7-11-15(16(22)23)20-12-6-10-14-8-4-3-5-9-14/h3-6,8-10,15,20H,7,11-13H2,1-2H3,(H,22,23)(H2,18,19,21)/b10-6+/t15-/m0/s1 INCHIAUX=FTHWACPOMNEQGW-WGPYJDKQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350363 SCANS=7336 69.15696 8314.454102 70.065819 92177.039062 71.061234 45222.121094 72.068863 22695.943359 72.081573 19796.419922 79.801529 13333.354492 87.079803 27716.751953 88.087418 1262717.375 91.054604 23407.238281 92.55201 23491.78125 97.076462 31232.931641 98.060562 11175.802734 100.087212 11168.061523 109.076401 51063.164062 110.079613 18421.183594 114.055077 19633.658203 114.102829 32671.160156 115.054337 88217.15625 115.110527 247288.046875 116.063766 9233.936523 116.070702 53572.976562 117.048019 13645.105469 117.053093 41784.882812 117.056419 39065.019531 117.069992 6553873.0 137.091019 10473.21875 139.105896 12091.205078 141.102173 47096.269531 142.133652 101062.914062 145.872223 9509.288086 147.099899 39798.007812 154.046967 13008.536133 158.092651 13144.344727 158.128525 1136273.5 161.18187 9542.482422 162.127045 18393.542969 176.143677 10868.019531 182.092529 26474.578125 183.073425 48572.289062 183.09584 13451.867188 186.124146 80246.585938 188.142883 61472.828125 202.122696 21633.486328 202.14209 656229.5 204.147232 12304.56543 213.139267 12316.833984 230.164383 102640.671875 232.132751 134477.03125 244.16861 25951.785156 249.159607 20964.921875 274.154388 442962.0 274.188599 31099.277344 275.171783 20382.431641 275.22229 93136.304688 276.196594 50532.617188 301.201965 32673.464844 302.185089 45476.050781 319.134735 39558.40625 319.212158 5835423.0 319.273285 28394.611328 319.290131 39518.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016350364 PEPMASS=319.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC/C=C/c1ccccc1)C(=O)O)NC INCHI=InChI=1S/C17H26N4O2/c1-18-17(19-2)21-13-7-11-15(16(22)23)20-12-6-10-14-8-4-3-5-9-14/h3-6,8-10,15,20H,7,11-13H2,1-2H3,(H,22,23)(H2,18,19,21)/b10-6+/t15-/m0/s1 INCHIAUX=FTHWACPOMNEQGW-WGPYJDKQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350364 SCANS=7337 59.0611 30959.828125 70.065826 167771.078125 71.061127 69629.335938 72.068871 49855.183594 72.08136 33934.347656 72.50164 24302.941406 83.060928 70296.398438 87.07972 60284.707031 87.724258 22961.451172 88.087433 2401240.0 91.054863 69540.648438 92.551788 110770.6875 96.068604 83132.5625 96.615387 22842.085938 97.076447 803662.5 98.060493 29285.316406 98.073624 44778.289062 98.079674 300795.40625 109.068573 61395.636719 109.076263 2684007.25 110.072937 160820.546875 110.079597 1358714.125 114.055122 22186.152344 114.102821 85559.578125 115.054253 183667.78125 115.110657 490936.71875 116.07077 116341.75 117.052597 84883.523438 117.070007 11647864.0 119.085907 25304.550781 120.003357 21809.216797 120.088783 30226.771484 124.087128 186516.140625 125.089813 55778.226562 125.095947 27798.283203 126.098167 40279.765625 135.801086 24307.935547 136.086319 143496.640625 137.090134 88917.351562 138.102432 513487.4375 139.106323 282382.78125 140.117691 36744.191406 141.101822 107951.351562 142.134094 170571.40625 146.096405 32784.410156 147.100296 112993.304688 153.065338 121027.289062 154.069077 74947.523438 158.118164 29092.201172 158.12854 2123197.75 162.126648 30836.125 162.850296 23205.185547 180.56015 27298.884766 182.079178 21944.107422 182.092133 1832095.5 183.073257 29475.035156 183.07695 45678.867188 183.09584 1617554.25 184.111221 44792.273438 185.115387 124983.335938 186.123489 145839.703125 188.142868 129800.804688 202.122665 39905.332031 202.142227 1372869.0 202.161652 25422.767578 204.150009 30893.417969 213.138657 30309.193359 228.100861 40458.667969 229.104492 175271.578125 230.164719 171561.71875 232.133148 246121.28125 249.159973 32489.085938 257.919952 32510.582031 274.154541 838251.6875 274.183441 20554.244141 275.197479 36612.808594 275.222229 168571.171875 287.157898 104322.320312 301.201843 78481.273438 302.18576 80979.109375 319.183655 954571.1875 319.212921 11857501.0 319.256134 39437.875 319.311798 43514.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016350365 PEPMASS=319.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C/C=C/c1ccccc1 INCHI=InChI=1S/C17H26N4O2/c1-19-17(20-12-6-11-15(18)16(22)23)21(2)13-7-10-14-8-4-3-5-9-14/h3-5,7-10,15H,6,11-13,18H2,1-2H3,(H,19,20)(H,22,23)/b10-7+/t15-/m0/s1 INCHIAUX=BCNKXFMAQKNNPF-VSGCLNPGSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350365 SCANS=7338 69.15696 8314.454102 70.065819 92177.039062 71.061234 45222.121094 72.068863 22695.943359 72.081573 19796.419922 79.801529 13333.354492 87.079803 27716.751953 88.087418 1262717.375 91.054604 23407.238281 92.55201 23491.78125 97.076462 31232.931641 98.060562 11175.802734 100.087212 11168.061523 109.076401 51063.164062 110.079613 18421.183594 114.055077 19633.658203 114.102829 32671.160156 115.054337 88217.15625 115.110527 247288.046875 116.063766 9233.936523 116.070702 53572.976562 117.048019 13645.105469 117.053093 41784.882812 117.056419 39065.019531 117.069992 6553873.0 137.091019 10473.21875 139.105896 12091.205078 141.102173 47096.269531 142.133652 101062.914062 145.872223 9509.288086 147.099899 39798.007812 154.046967 13008.536133 158.092651 13144.344727 158.128525 1136273.5 161.18187 9542.482422 162.127045 18393.542969 176.143677 10868.019531 182.092529 26474.578125 183.073425 48572.289062 183.09584 13451.867188 186.124146 80246.585938 188.142883 61472.828125 202.122696 21633.486328 202.14209 656229.5 204.147232 12304.56543 213.139267 12316.833984 230.164383 102640.671875 232.132751 134477.03125 244.16861 25951.785156 249.159607 20964.921875 274.154388 442962.0 274.188599 31099.277344 275.171783 20382.431641 275.22229 93136.304688 276.196594 50532.617188 301.201965 32673.464844 302.185089 45476.050781 319.134735 39558.40625 319.212158 5835423.0 319.273285 28394.611328 319.290131 39518.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016350366 PEPMASS=319.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C/C=C/c1ccccc1 INCHI=InChI=1S/C17H26N4O2/c1-19-17(20-12-6-11-15(18)16(22)23)21(2)13-7-10-14-8-4-3-5-9-14/h3-5,7-10,15H,6,11-13,18H2,1-2H3,(H,19,20)(H,22,23)/b10-7+/t15-/m0/s1 INCHIAUX=BCNKXFMAQKNNPF-VSGCLNPGSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350366 SCANS=7339 59.0611 30959.828125 70.065826 167771.078125 71.061127 69629.335938 72.068871 49855.183594 72.08136 33934.347656 72.50164 24302.941406 83.060928 70296.398438 87.07972 60284.707031 87.724258 22961.451172 88.087433 2401240.0 91.054863 69540.648438 92.551788 110770.6875 96.068604 83132.5625 96.615387 22842.085938 97.076447 803662.5 98.060493 29285.316406 98.073624 44778.289062 98.079674 300795.40625 109.068573 61395.636719 109.076263 2684007.25 110.072937 160820.546875 110.079597 1358714.125 114.055122 22186.152344 114.102821 85559.578125 115.054253 183667.78125 115.110657 490936.71875 116.07077 116341.75 117.052597 84883.523438 117.070007 11647864.0 119.085907 25304.550781 120.003357 21809.216797 120.088783 30226.771484 124.087128 186516.140625 125.089813 55778.226562 125.095947 27798.283203 126.098167 40279.765625 135.801086 24307.935547 136.086319 143496.640625 137.090134 88917.351562 138.102432 513487.4375 139.106323 282382.78125 140.117691 36744.191406 141.101822 107951.351562 142.134094 170571.40625 146.096405 32784.410156 147.100296 112993.304688 153.065338 121027.289062 154.069077 74947.523438 158.118164 29092.201172 158.12854 2123197.75 162.126648 30836.125 162.850296 23205.185547 180.56015 27298.884766 182.079178 21944.107422 182.092133 1832095.5 183.073257 29475.035156 183.07695 45678.867188 183.09584 1617554.25 184.111221 44792.273438 185.115387 124983.335938 186.123489 145839.703125 188.142868 129800.804688 202.122665 39905.332031 202.142227 1372869.0 202.161652 25422.767578 204.150009 30893.417969 213.138657 30309.193359 228.100861 40458.667969 229.104492 175271.578125 230.164719 171561.71875 232.133148 246121.28125 249.159973 32489.085938 257.919952 32510.582031 274.154541 838251.6875 274.183441 20554.244141 275.197479 36612.808594 275.222229 168571.171875 287.157898 104322.320312 301.201843 78481.273438 302.18576 80979.109375 319.183655 954571.1875 319.212921 11857501.0 319.256134 39437.875 319.311798 43514.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016350367 PEPMASS=367.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC/C=C/c1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O5S/c20-15(19-14(11-25)17(23)24)9-8-13(16(21)22)18-10-4-7-12-5-2-1-3-6-12/h1-7,13-14,18,25H,8-11H2,(H,19,20)(H,21,22)(H,23,24)/b7-4+/t13-,14-/m0/s1 INCHIAUX=CZHWDBYPCQRASC-SZBGIYDQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350367 SCANS=7340 51.023769 2904.873535 52.874359 2093.325684 56.43507 2273.455811 56.55098 2551.575684 66.180939 1962.167969 79.2342 2227.989014 84.044662 3091.921875 84.081223 2365.868408 91.054741 18577.648438 92.550163 9832.055664 102.03746 3020.717529 114.054916 4587.124512 115.054367 84054.65625 117.042938 4294.147461 117.05262 18040.537109 117.070023 3064324.5 117.083481 14445.176758 117.08741 19286.953125 117.102058 4055.897461 118.073563 5780.008789 119.085747 3763.142578 122.026909 4259.397949 128.069763 2511.433594 135.79068 3001.444092 141.993439 4362.266602 142.050095 16432.294922 166.761429 2643.025391 196.187454 3682.279785 218.117538 4214.73877 238.089233 14058.449219 245.058243 2989.836426 246.112686 8778.24707 248.10762 6087.525879 263.06958 3762.745117 280.079132 4965.182129 331.193848 3208.239258 339.137573 7371.612305 367.055084 5829.815918 367.130219 65646.125 367.236176 8710.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016350368 PEPMASS=367.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC/C=C/c1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O5S/c20-15(19-14(11-25)17(23)24)9-8-13(16(21)22)18-10-4-7-12-5-2-1-3-6-12/h1-7,13-14,18,25H,8-11H2,(H,19,20)(H,21,22)(H,23,24)/b7-4+/t13-,14-/m0/s1 INCHIAUX=CZHWDBYPCQRASC-SZBGIYDQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350368 SCANS=7341 61.526951 10758.384766 68.050087 83331.460938 69.434143 7746.0 70.065666 8887.275391 76.02195 10799.96875 81.436951 7168.655273 84.039772 18818.685547 84.044937 454438.09375 84.049232 9404.893555 84.050163 15897.744141 88.022072 280670.46875 90.977173 14436.738281 91.05471 25952.326172 92.550903 38293.964844 96.044731 48501.261719 98.060539 70595.007812 105.000641 19474.095703 105.070396 20535.013672 114.055107 2021140.25 115.054337 23613.431641 117.070007 2039592.125 118.073181 10063.396484 120.516212 7901.538574 122.027061 478841.59375 126.037086 12672.25 129.065338 13186.783203 130.049774 209532.65625 132.011993 13065.996094 134.026917 1071114.0 141.823212 7526.59082 142.026672 34723.804688 142.049744 6448752.0 142.067688 30164.984375 142.073013 42009.765625 160.060379 97802.523438 170.026764 20753.634766 172.041916 45075.707031 172.979462 12239.457031 174.049789 43026.371094 187.053894 11908.394531 188.036972 67683.390625 190.05304 12916.044922 199.053391 48086.058594 200.036469 9645.925781 201.068924 80845.65625 216.031693 8989.710938 217.063995 132277.921875 233.058792 62941.097656 234.042633 102533.5 245.058563 140330.890625 246.044754 22516.451172 246.059418 29312.908203 246.070679 17023.587891 246.112045 4178348.5 246.154984 17597.667969 246.164642 32918.738281 247.888077 9062.355469 263.069153 563245.75 304.623657 9868.973633 321.125824 16716.175781 367.1315 615574.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350369 PEPMASS=389.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC/C=C/c1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H22N2O5S/c20-15(19-14(11-25)17(23)24)9-8-13(16(21)22)18-10-4-7-12-5-2-1-3-6-12/h1-7,13-14,18,25H,8-11H2,(H,19,20)(H,21,22)(H,23,24)/b7-4+/t13-,14-/m0/s1 INCHIAUX=CZHWDBYPCQRASC-SZBGIYDQSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350369 SCANS=7342 62.843151 4276.859863 64.355324 3969.989014 69.59436 4189.525391 71.20137 4270.851074 76.044258 4308.298828 80.049858 4429.618164 84.044838 7779.155273 86.014847 5556.419922 86.251556 3995.030762 90.977043 7179.708008 92.552818 4597.180176 97.276131 4993.171875 108.042236 7000.425293 114.055138 45450.007812 117.070023 125577.648438 121.049423 11554.276367 126.982384 22874.121094 129.852798 4255.056641 135.414612 4839.031738 142.049728 214408.46875 144.008713 10828.514648 146.507812 4352.430176 150.0159 4648.97998 153.998764 6332.216309 154.033356 4725.01709 164.031555 222336.421875 177.06337 11003.513672 177.744568 4773.641602 182.042374 20496.650391 192.00885 5272.703125 194.041214 6068.720215 210.019241 29055.103516 221.052841 24012.876953 222.036636 9349.300781 240.099823 5400.515625 241.062424 10592.863281 246.111923 76042.648438 267.109955 19264.367188 268.093933 1577895.75 269.102509 7423.012695 271.14386 12679.839844 284.071564 28220.349609 285.052277 12329.844727 286.104614 11183.994141 302.081818 73644.234375 327.113831 10044.095703 328.097595 16533.53125 343.107513 34546.308594 344.092133 72772.046875 344.129822 8549.913086 345.121277 6363.585449 361.119781 8656.744141 371.102844 388339.625 372.086121 48387.820312 389.008179 19555.046875 389.033661 7349.426758 389.113281 2262497.75 389.217224 15104.102539 389.249329 7715.727051 411.822021 4820.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016350370 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC/C=C/c1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H21NO5/c17-9-12(14(20)15(21)13(19)10-18)16-8-4-7-11-5-2-1-3-6-11/h1-7,9,12-16,18-21H,8,10H2/b7-4+/t12-,13+,14+,15+/m0/s1 INCHIAUX=OTQYNEREBPVVSS-RPBUJFRUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350370 SCANS=7343 51.02396 21388.662109 56.05022 22871.039062 73.530312 34728.949219 91.054657 468714.1875 92.551682 68031.859375 103.039436 46890.300781 115.05442 968454.5625 116.062233 35684.269531 117.033333 49815.527344 117.047699 113822.515625 117.052567 276950.625 117.056343 243894.9375 117.070053 45302528.0 117.083549 247261.28125 117.087273 260645.90625 117.102043 54837.480469 118.07325 87147.703125 129.069565 64510.277344 130.049133 35691.464844 131.08522 33648.332031 146.09642 69743.8125 158.086273 27189.732422 158.096268 1654366.375 158.109543 55348.574219 159.103699 52802.675781 162.076096 87175.828125 174.091217 251317.5625 178.071671 35244.300781 188.106903 86159.296875 242.117233 54551.875 248.127823 43333.363281 252.243103 48416.191406 260.128204 201156.9375 278.138153 1592723.625 279.192871 45653.445312 296.148804 861485.875 296.22699 93971.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350371 PEPMASS=424.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C19H25N3O6S/c23-16(22-15(12-29)18(26)21-11-17(24)25)9-8-14(19(27)28)20-10-4-7-13-5-2-1-3-6-13/h1-7,14-15,20,29H,8-12H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/b7-4+ INCHIAUX=BUOFYOYSCVSYQI-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350371 SCANS=7344 59.318779 2803.550781 67.538208 2227.866943 68.050217 8059.01416 75.90303 2717.724609 76.022163 9079.541016 76.040047 3382.996826 84.044937 40379.503906 85.21067 2368.554688 88.022133 32837.675781 92.552292 16947.835938 96.044617 3463.497559 113.942863 3065.579102 114.055183 216766.78125 114.066933 3996.837402 115.054466 7298.902832 117.070084 271510.375 126.037193 3515.31543 130.049957 6510.581543 142.04982 817222.3125 144.011322 7288.589844 153.06543 6300.560547 158.963776 2760.897461 160.060486 19855.765625 162.021683 26629.021484 172.979218 3857.992676 174.0242 8515.416016 174.049973 405670.5625 175.053741 4063.122803 179.048233 41903.851562 185.038315 5554.776367 191.048309 40013.371094 194.795029 2429.109619 199.053467 9297.356445 199.071533 20005.261719 217.06369 17486.583984 226.949768 3969.020996 231.043228 80003.75 245.05899 5442.363281 246.112137 567144.4375 258.090454 3378.977295 268.168671 3067.470459 302.078979 3796.53418 320.089691 3333.05249 321.124329 4023.485352 349.120758 9280.449219 362.959473 3319.446777 424.152832 29437.929688 433.548309 3294.686768 END IONS BEGIN IONS TITLE=CCMSLIB00016350372 PEPMASS=446.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C19H25N3O6S/c23-16(22-15(12-29)18(26)21-11-17(24)25)9-8-14(19(27)28)20-10-4-7-13-5-2-1-3-6-13/h1-7,14-15,20,29H,8-12H2,(H,21,26)(H,22,23)(H,24,25)(H,27,28)/b7-4+ INCHIAUX=BUOFYOYSCVSYQI-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350372 SCANS=7345 58.201069 2206.478271 65.944656 2576.750732 73.08931 2786.73999 92.550636 4100.091797 100.021584 2966.958984 114.055321 4804.230957 117.070007 32485.525391 118.07325 8072.983887 121.049782 12854.682617 121.678162 3083.067871 122.243469 3201.065918 122.880524 2494.782471 130.049545 3474.028809 132.136398 2499.321289 136.111984 6429.859863 142.049469 10312.546875 146.026718 5953.239258 153.039459 6053.72998 153.978836 3469.570312 154.034561 2576.763672 164.031403 17655.90625 165.039764 5189.356445 167.042099 6478.754395 168.007141 2991.0 174.049988 709304.9375 184.004364 2802.921875 194.100021 25122.519531 195.102585 6828.224121 196.095154 12584.527344 197.029495 5541.989746 197.75177 3081.412842 199.070023 7714.934082 201.030304 12269.168945 221.052979 3875.105957 230.082718 6821.246582 231.043076 9103.317383 232.048462 3069.005859 233.03923 8573.791016 242.036789 15607.90332 248.128128 4504.456055 251.062637 9060.983398 253.025604 7652.444824 267.040253 9006.399414 267.109741 7627.842285 268.094116 62979.242188 269.102142 12617.270508 279.05835 11390.661133 284.071625 28211.855469 298.081879 4218.95459 298.418549 3664.040039 302.081421 13023.436523 310.024139 66596.671875 317.115723 21075.679688 327.115143 2953.752197 343.108124 51143.992188 371.103455 49442.898438 389.113037 16323.263672 400.132812 5926.45752 407.10675 11972.429688 418.139771 13680.570312 428.124542 29767.871094 446.134705 690057.5625 446.260498 4646.116699 END IONS BEGIN IONS TITLE=CCMSLIB00016350373 PEPMASS=252.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC/C=C/c1ccccc1 INCHI=InChI=1S/C13H17NO2S/c15-13(16)12(8-10-17)14-9-4-7-11-5-2-1-3-6-11/h1-7,12,14,17H,8-10H2,(H,15,16)/b7-4+/t12-/m0/s1 INCHIAUX=YOONCFOVQJIPNG-NTYUQYKDSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350373 SCANS=7346 51.023911 29172.253906 53.854469 19871.175781 54.562469 22807.083984 54.71925 25124.863281 58.695389 22116.130859 60.12307 20148.408203 63.02401 31787.091797 65.039383 30153.052734 73.011383 52619.378906 75.026939 24694.998047 76.98996 22327.902344 88.039864 41381.578125 88.07592 45834.589844 90.037697 94147.109375 91.054657 554543.625 92.5522 116122.203125 97.076393 1613650.75 97.081337 39782.203125 98.060249 28514.646484 102.037369 71031.484375 102.055122 53483.144531 105.070053 27581.820312 109.076248 645022.625 109.083817 31729.865234 115.054337 929206.0 116.06263 55835.433594 116.070648 363856.4375 117.037682 83478.148438 117.047577 132256.75 117.052658 341103.34375 117.056282 263121.4375 117.07 50993768.0 117.083527 281066.90625 117.087387 290538.375 117.097321 74766.359375 117.107117 46835.824219 118.0728 33990.558594 129.06955 48475.070312 130.031723 32909.609375 131.085388 110487.273438 132.839462 28480.650391 134.026596 52130.523438 145.031891 118133.375 148.042145 402177.0625 148.11145 27078.859375 149.043137 27661.207031 155.086151 32990.675781 156.173935 126921.632812 165.07312 40505.75 173.821686 28086.066406 189.073944 29699.835938 206.099365 301761.78125 213.449875 33653.582031 234.094269 87513.679688 235.079453 33384.882812 250.226807 49924.632812 252.104874 1537837.875 252.163773 57152.101562 252.242874 5322106.0 274.267334 27541.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016350374 PEPMASS=252.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC/C=C/c1ccccc1 INCHI=InChI=1S/C13H17NO2S/c15-13(16)12(8-10-17)14-9-4-7-11-5-2-1-3-6-11/h1-7,12,14,17H,8-10H2,(H,15,16)/b7-4+/t12-/m0/s1 INCHIAUX=YOONCFOVQJIPNG-NTYUQYKDSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350374 SCANS=7347 50.015949 81041.015625 51.023941 100522.90625 56.05043 101387.03125 57.114288 81961.65625 59.764591 97212.796875 63.023811 118342.789062 63.14933 98265.398438 65.039307 148371.609375 67.679947 82671.140625 72.067871 83072.257812 77.490387 101801.234375 89.039223 116398.765625 90.037651 326935.6875 91.054764 2055032.125 92.554352 196262.828125 102.037277 219181.390625 102.055351 180531.484375 105.070312 130922.703125 115.05442 5071672.5 116.062119 243599.828125 116.070618 121279.007812 117.037277 337091.53125 117.052597 1448329.25 117.056236 1094267.375 117.070053 232232912.0 117.083443 1348703.5 117.087341 1421229.0 117.092453 632340.375 117.097214 321410.75 117.107399 191315.484375 118.07238 140852.546875 129.069763 117460.75 131.085464 445910.90625 136.042831 100828.40625 145.031967 477657.15625 148.042404 575068.4375 165.073334 245245.65625 206.081329 204345.40625 206.099564 905957.8125 206.43808 110022.6875 234.094421 176372.046875 235.079407 154544.671875 252.105057 5666933.0 252.241196 163417.34375 274.109772 102427.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016350375 PEPMASS=242.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C15H19N3/c1-18(11-9-15-12-16-13-17-15)10-5-8-14-6-3-2-4-7-14/h2-8,12-13H,9-11H2,1H3,(H,16,17)/b8-5+ INCHIAUX=RZRUAJVZBGSRTR-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350375 SCANS=7348 51.023918 192448.234375 52.84631 140526.640625 54.64296 136512.03125 60.540451 135116.40625 68.773239 177395.28125 70.877647 138992.65625 83.06102 154547.109375 91.05455 986259.9375 92.549103 328655.03125 92.554077 336022.71875 95.060677 167760.140625 96.068069 186722.546875 97.076477 1073919.0 107.019798 147581.625 109.075859 745631.875 115.054382 2650025.5 117.052681 1187232.875 117.070023 185340864.0 117.08345 788068.875 117.087463 1107141.125 121.076286 459122.75 124.079559 118026.84375 124.086906 7907078.0 126.102058 864724.5 133.076157 572383.375 138.10228 1169404.0 205.199905 194873.484375 213.138031 285036.9375 219.475754 162156.578125 225.138123 8376698.5 242.098969 218860.25 242.113678 537670.375 242.164673 74648016.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350376 PEPMASS=242.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C15H19N3/c1-18(11-9-15-12-16-13-17-15)10-5-8-14-6-3-2-4-7-14/h2-8,12-13H,9-11H2,1H3,(H,16,17)/b8-5+ INCHIAUX=RZRUAJVZBGSRTR-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350376 SCANS=7349 51.02388 235309.203125 51.522999 180679.34375 60.540428 259682.40625 61.94944 170309.515625 72.195 202796.53125 72.203728 201779.21875 83.0606 281888.125 91.054588 1802506.875 92.550461 740219.75 95.060608 475978.4375 97.076401 1774153.375 109.076302 1502919.125 115.054367 6484187.0 115.061996 464012.84375 116.062103 277538.65625 117.032928 423090.6875 117.047668 903381.9375 117.052849 2287940.5 117.070038 356144832.0 117.083488 1370356.875 117.08757 2366093.25 117.102119 437793.53125 118.105453 258377.890625 121.076347 719268.375 124.079529 309291.0625 124.08696 15678293.0 126.102631 1431033.5 128.769394 211597.453125 133.075943 851479.0625 134.083923 562573.0 138.102463 2939002.0 141.492386 215972.421875 150.054611 218919.65625 213.139282 695836.625 225.115631 438131.21875 225.138245 15131468.0 225.160675 325491.40625 225.171494 290906.75 242.11377 974311.5 242.164703 133292784.0 242.205948 628990.9375 242.216125 880425.0625 252.489883 221724.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016350377 PEPMASS=242.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C15H19N3/c1-18(11-9-15-12-16-13-17-15)10-5-8-14-6-3-2-4-7-14/h2-8,12-13H,9-11H2,1H3,(H,16,17)/b8-5+ INCHIAUX=RZRUAJVZBGSRTR-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350377 SCANS=7350 53.8936 95189.015625 60.540371 104255.21875 63.3461 102148.578125 64.075661 99385.367188 91.054787 1126204.125 92.551247 337175.40625 95.061127 150000.84375 97.076492 592568.0625 98.272583 111118.773438 107.626488 101939.046875 109.076401 537369.0625 115.054337 2158882.25 115.061958 181196.15625 117.033691 178762.375 117.052727 1036918.875 117.056282 815190.6875 117.070061 157112816.0 117.083427 764566.875 117.087502 1051559.125 117.102051 204469.25 121.076103 274092.78125 124.08699 6751772.0 126.102219 657325.625 132.051971 110916.851562 133.076141 426052.125 134.083755 256070.125 138.10231 1254350.25 141.969696 112297.640625 146.096512 446345.71875 213.139175 185578.546875 225.115631 142177.515625 225.138229 7157459.5 225.161255 211689.5625 242.11377 456843.03125 242.164764 59179540.0 242.20433 229689.203125 242.21608 422246.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016350378 PEPMASS=242.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C15H19N3/c1-18(11-9-15-12-16-13-17-15)10-5-8-14-6-3-2-4-7-14/h2-8,12-13H,9-11H2,1H3,(H,16,17)/b8-5+ INCHIAUX=RZRUAJVZBGSRTR-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350378 SCANS=7351 51.450722 39619.101562 55.764919 43152.886719 56.11985 42972.035156 60.540321 61353.5 72.926613 47743.832031 75.026863 133615.9375 81.15136 45644.140625 90.168678 50450.507812 91.05468 439267.0625 91.059662 60293.320312 92.548752 114265.9375 92.554718 102483.179688 95.060982 71018.953125 97.076134 292191.4375 109.076347 207728.328125 115.054413 1010538.9375 117.033043 73167.617188 117.052757 421024.8125 117.070053 65698640.0 117.083473 323396.75 117.087502 427081.1875 117.102699 72981.078125 119.164413 62785.902344 121.07605 148719.40625 124.086983 2866173.25 126.102577 164649.0 133.076126 176532.359375 134.084167 119913.234375 138.102371 570765.5625 169.088943 47951.722656 213.13855 134986.09375 214.742645 59087.859375 225.115219 93083.726562 225.13829 2724546.25 225.160767 92230.882812 242.164764 24878746.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350379 PEPMASS=264.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CCc1c[nH]cn1 INCHI=InChI=1S/C15H19N3/c1-18(11-9-15-12-16-13-17-15)10-5-8-14-6-3-2-4-7-14/h2-8,12-13H,9-11H2,1H3,(H,16,17)/b8-5+ INCHIAUX=RZRUAJVZBGSRTR-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350379 SCANS=7352 50.540771 1831.430054 53.309589 1803.155029 55.219101 1839.663574 61.219028 2092.320557 61.608459 2132.570068 66.036247 3103.229248 72.081413 6082.232422 75.027077 3933.13501 84.081467 4050.39624 85.084534 2674.017578 91.054718 5376.392578 92.550331 4614.487305 95.060303 3060.454102 97.076408 7477.65625 109.076187 5261.592285 113.107277 6581.690918 114.091553 58179.851562 115.054077 4498.788574 117.070007 175500.234375 117.076752 1833.190552 118.050194 2868.319092 124.569687 2053.422852 125.914726 2145.02417 131.036987 4888.564453 131.117691 56175.257812 134.095123 2518.188232 136.039093 6357.779785 143.036789 10542.099609 143.117599 10058.616211 144.120972 7701.467285 155.116684 2752.213867 159.091354 2297.199219 173.128204 181869.359375 186.127869 9427.55957 223.033386 5550.654785 232.132843 7326.374512 241.193924 2288.777832 250.350067 2251.882568 264.100739 16172.03125 264.111542 3104.346924 264.146698 1146313.75 264.193268 4138.393555 264.209686 10759.853516 264.239044 25340.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016350380 PEPMASS=286.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C16H19N3O2/c1-19-12-17-11-14(19)10-15(16(20)21)18-9-5-8-13-6-3-2-4-7-13/h2-8,11-12,15,18H,9-10H2,1H3,(H,20,21)/b8-5+/t15-/m0/s1 INCHIAUX=IDWQPXRQEQMLRB-PXTSUWAFSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350380 SCANS=7353 50.555069 12742.018555 71.537613 17206.335938 81.045486 19541.775391 83.060944 33390.222656 91.15535 14437.449219 92.552399 30487.167969 95.061043 33429.328125 96.068573 2025665.125 97.076408 363241.03125 98.047981 19000.603516 100.091026 14498.780273 109.076241 1988175.875 110.063789 33031.265625 110.071472 1046145.875 110.07711 24394.902344 117.069931 244587.21875 123.055656 23229.388672 124.068382 25562.585938 124.086929 5408509.5 124.105476 26668.466797 125.070862 114888.171875 125.094727 4020585.0 141.065567 43944.144531 153.065552 620288.8125 153.078033 30577.697266 155.881287 17391.294922 156.080383 34154.597656 170.092392 61144.871094 223.48616 15809.641602 225.137848 44271.347656 242.164627 754457.125 268.143799 98628.390625 286.154327 8305007.0 286.218964 62068.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016350381 PEPMASS=308.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C16H19N3O2/c1-19-12-17-11-14(19)10-15(16(20)21)18-9-5-8-13-6-3-2-4-7-13/h2-8,11-12,15,18H,9-10H2,1H3,(H,20,21)/b8-5+/t15-/m0/s1 INCHIAUX=IDWQPXRQEQMLRB-PXTSUWAFSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350381 SCANS=7354 56.15313 1808.62146 57.278801 1879.907959 59.486771 2141.10498 62.090771 1711.16626 64.98716 1843.147583 66.93634 1813.605103 77.721817 1798.021362 83.771927 2637.791748 96.005791 2650.968994 97.076378 2298.094238 113.734688 2008.35083 115.054688 3543.766357 117.070023 139855.65625 117.077293 2460.827637 118.073311 32310.435547 119.058128 21713.246094 131.057632 4392.700684 144.452988 2162.410889 146.068619 4135.846191 155.322769 2065.622803 166.68927 2085.286621 168.078354 30728.976562 175.047745 26610.345703 186.088455 20284.3125 212.06778 200873.625 213.139069 3421.994629 230.079224 5008.275391 235.119995 9414.664062 291.109619 4190.440918 308.136139 250888.9375 308.218018 21827.964844 308.255585 3763.437988 END IONS BEGIN IONS TITLE=CCMSLIB00016350382 PEPMASS=208.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C12H17NS/c1-14-11-10-13-9-5-8-12-6-3-2-4-7-12/h2-8,13H,9-11H2,1H3/b8-5+ INCHIAUX=ULULDTYNIYLHBL-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350382 SCANS=7355 50.015942 27248.394531 51.02393 76094.75 63.023918 93632.5625 63.529869 28960.710938 65.039383 64272.652344 74.171448 31250.501953 75.026939 667238.0 77.0392 33954.714844 88.07579 38588.25 89.038963 32831.703125 90.037079 32833.0625 91.054604 715178.375 92.552673 112213.09375 104.053078 956418.1875 105.070381 46494.925781 115.046013 67553.875 115.054413 2490860.5 115.90612 35848.21875 116.062103 62074.828125 117.033241 111831.84375 117.037277 64543.117188 117.047882 278509.5625 117.052689 872577.875 117.056374 749666.25 117.07 128431032.0 117.083366 589014.0625 117.087418 813097.4375 117.092529 283197.21875 117.097137 193186.875 117.10199 111845.367188 162.127274 120147.4375 208.115265 774298.6875 208.133148 139010.421875 208.169525 137028.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350383 PEPMASS=208.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C12H17NS/c1-14-11-10-13-9-5-8-12-6-3-2-4-7-12/h2-8,13H,9-11H2,1H3/b8-5+ INCHIAUX=ULULDTYNIYLHBL-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350383 SCANS=7356 50.78492 16052.154297 51.02383 25895.730469 63.02388 21968.304688 70.084747 15504.735352 75.027039 135045.390625 80.408722 20064.052734 91.054878 88467.71875 92.552307 24256.566406 102.636887 20559.298828 104.053238 219128.046875 110.286423 22381.007812 112.84449 21605.134766 112.854279 16355.387695 115.054428 433879.21875 117.043213 32582.25 117.052841 142505.3125 117.070068 23269726.0 117.087532 167137.671875 117.102386 20070.462891 146.278305 19597.400391 148.204407 19264.345703 156.170319 23477.119141 179.052338 85188.601562 203.123322 19083.074219 208.079056 82509.015625 208.115463 153487.78125 219.244644 19118.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016350384 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C15H22N2O/c1-14(18)17-13-6-5-11-16-12-7-10-15-8-3-2-4-9-15/h2-4,7-10,16H,5-6,11-13H2,1H3,(H,17,18)/b10-7+ INCHIAUX=BIWHRDZEHMNGLK-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350384 SCANS=7357 50.417179 29967.617188 51.023781 73813.6875 62.995461 38041.539062 63.023769 74982.234375 65.03965 41102.019531 68.742661 37360.65625 70.065773 146573.703125 70.190598 35987.113281 72.081429 45804.253906 80.65509 53195.726562 91.054527 364057.5 92.55159 112288.953125 112.075783 539125.5625 114.09153 174358.828125 115.046204 69200.609375 115.054337 1494286.125 116.062477 67459.5 117.028687 55547.957031 117.031349 64861.070312 117.038116 98040.742188 117.042732 147491.4375 117.052727 647359.9375 117.07 117614424.0 117.083366 577962.0625 117.087486 853009.75 117.092293 257662.328125 117.103798 101816.820312 117.10556 120750.164062 118.073143 830606.625 124.08699 728297.375 129.102417 51760.933594 129.603836 40485.320312 131.117859 91282.476562 143.117783 117109.25 218.15329 77692.210938 247.127792 100974.0 247.180038 17239992.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350385 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C15H22N2O/c1-14(18)17-13-6-5-11-16-12-7-10-15-8-3-2-4-9-15/h2-4,7-10,16H,5-6,11-13H2,1H3,(H,17,18)/b10-7+ INCHIAUX=BIWHRDZEHMNGLK-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350385 SCANS=7358 54.63446 8396.581055 67.655167 7796.80127 70.065826 13044.805664 88.994881 8297.070312 91.054962 29174.363281 92.550369 18342.025391 109.076286 11634.825195 112.075623 43374.425781 112.082649 7768.911133 114.091202 15795.922852 115.054329 138783.90625 116.062286 15690.258789 117.037758 11686.769531 117.052773 63269.03125 117.070023 10536226.0 117.087593 71554.632812 117.106934 13878.479492 124.086937 410030.8125 143.117386 10125.430664 148.087173 14190.759766 165.113022 12820.500977 189.112976 8969.557617 193.560333 7105.228027 205.996078 11123.301758 206.140198 11199.390625 229.151886 33068.152344 247.180115 1583507.125 247.20755 14295.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016350386 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C15H22N2O/c1-14(18)17-13-6-5-11-16-12-7-10-15-8-3-2-4-9-15/h2-4,7-10,16H,5-6,11-13H2,1H3,(H,17,18)/b10-7+ INCHIAUX=BIWHRDZEHMNGLK-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350386 SCANS=7359 51.010948 78762.414062 51.023842 79359.21875 55.79763 63211.398438 57.166431 81597.257812 63.196671 77311.75 70.06591 102926.945312 72.612007 98233.375 91.054817 282195.46875 92.547577 90174.265625 92.552742 236804.5625 112.07576 512200.5625 114.09156 197354.046875 115.054482 1075947.125 117.052597 497635.25 117.070061 95359608.0 117.087402 685361.9375 124.086967 3784008.25 128.02478 90791.023438 131.117783 137747.890625 143.117249 91589.75 148.086929 159018.75 165.11377 157233.71875 206.140411 105770.5625 221.014984 116986.921875 247.180252 16774860.0 247.207077 197474.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350387 PEPMASS=247.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C15H22N2O/c1-14(18)17-13-6-5-11-16-12-7-10-15-8-3-2-4-9-15/h2-4,7-10,16H,5-6,11-13H2,1H3,(H,17,18)/b10-7+ INCHIAUX=BIWHRDZEHMNGLK-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:4706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350387 SCANS=7360 70.069817 1941.771606 83.061043 2304.485596 84.75415 2286.442627 92.552757 2640.962158 99.199364 2014.884155 102.964203 2030.201538 117.070091 23272.371094 124.086983 339881.03125 148.0867 16939.421875 165.113129 12437.556641 174.731522 2056.596436 189.113129 4715.070312 206.139481 7612.543945 218.153275 7631.09375 247.16394 10862.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016350388 PEPMASS=247.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C15H22N2O/c1-14(18)17-13-6-5-11-16-12-7-10-15-8-3-2-4-9-15/h2-4,7-10,16H,5-6,11-13H2,1H3,(H,17,18)/b10-7+ INCHIAUX=BIWHRDZEHMNGLK-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:4611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350388 SCANS=7361 57.070839 1526.21228 57.969151 1752.34082 71.086212 3845.281982 75.982712 1567.333984 81.838493 1687.474976 83.060898 3030.828857 84.993294 1722.93457 89.06015 1800.21875 92.553177 3506.674316 97.291924 1781.30603 106.782463 2083.188477 107.060677 1803.945068 107.069847 2693.26001 117.070061 118622.351562 122.99585 1718.555542 124.087021 165607.671875 124.094353 1835.210327 148.086823 5937.036133 165.11319 5429.208008 189.113068 4605.35498 192.963638 1997.65686 206.139481 4127.827148 218.15329 6189.444336 229.156967 2103.974121 247.164001 12101.499023 247.205368 2153.529297 247.244339 3204.170898 END IONS BEGIN IONS TITLE=CCMSLIB00016350389 PEPMASS=192.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C12H17NO/c14-11-5-10-13-9-4-8-12-6-2-1-3-7-12/h1-4,6-8,13-14H,5,9-11H2/b8-4+ INCHIAUX=SOWDCSAFWFQKKI-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350389 SCANS=7362 51.02383 60078.964844 53.754421 48268.867188 55.028931 46992.878906 74.0606 66909.109375 91.054871 336680.09375 92.551323 63293.757812 115.054367 1497790.125 116.062363 77310.757812 117.028709 80895.671875 117.037743 151554.484375 117.052681 716747.4375 117.070007 108456176.0 117.083443 486993.46875 117.087448 660584.5 117.092369 318620.875 117.107147 130025.453125 132.080276 116720.226562 192.085007 73682.171875 192.137985 1785423.625 192.155029 90496.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016350390 PEPMASS=192.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C12H17NO/c14-11-5-10-13-9-4-8-12-6-2-1-3-7-12/h1-4,6-8,13-14H,5,9-11H2/b8-4+ INCHIAUX=SOWDCSAFWFQKKI-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350390 SCANS=7363 53.693649 26698.476562 54.546188 27028.835938 70.539436 29970.708984 73.220512 28363.460938 91.054657 115801.570312 92.551353 240923.78125 115.054413 703425.8125 117.037987 72294.640625 117.048157 91428.070312 117.052589 281757.1875 117.070084 42864124.0 117.083527 235305.421875 117.087311 247555.0625 117.092567 87461.109375 117.106483 52711.058594 147.026505 47682.496094 156.148392 31862.417969 176.324524 31827.042969 191.475418 30883.083984 192.138153 754222.375 192.155121 54072.0 210.72934 32244.505859 END IONS BEGIN IONS TITLE=CCMSLIB00016350391 PEPMASS=192.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C12H17NO/c14-11-5-10-13-9-4-8-12-6-2-1-3-7-12/h1-4,6-8,13-14H,5,9-11H2/b8-4+ INCHIAUX=SOWDCSAFWFQKKI-XBXARRHUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350391 SCANS=7364 61.40107 9053.766602 63.023701 8412.956055 91.054703 59976.539062 92.553162 32015.421875 115.05442 140309.875 117.052612 64434.511719 117.070038 10538396.0 117.083542 45518.644531 117.087463 75059.523438 117.091782 18774.470703 117.10601 13732.27832 132.080795 10564.203125 186.674454 9893.376953 192.138092 183189.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016350392 PEPMASS=205.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C13H20N2/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,15H,4-5,10-12,14H2/b9-6+ INCHIAUX=QMXUPEOIQOABGZ-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350392 SCANS=7365 58.065971 3255.290039 58.376431 1906.393066 70.065849 9412.819336 72.077301 3836.864258 72.081467 146173.171875 72.084419 2930.409668 72.085587 4150.39502 76.076477 12026.723633 76.621819 2031.720459 77.041283 2938.546875 84.081291 3735.748535 87.091873 1942.794678 91.054871 7947.734375 92.552963 10034.074219 101.107857 2904.665283 115.054398 24519.246094 116.062119 3339.596924 117.04319 3713.723633 117.052856 13842.817383 117.07003 2312430.0 117.087608 16063.992188 117.091766 4996.759766 151.092728 6656.568359 161.113785 5968.731445 174.127213 4175.584473 188.107468 10390.435547 188.143112 80393.8125 205.169647 244475.203125 220.182785 2340.475098 END IONS BEGIN IONS TITLE=CCMSLIB00016350393 PEPMASS=205.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C13H20N2/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-3,6-9,15H,4-5,10-12,14H2/b9-6+ INCHIAUX=QMXUPEOIQOABGZ-RMKNXTFCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350393 SCANS=7366 50.874889 33892.621094 69.250847 39194.128906 70.06572 225647.1875 72.081459 4394674.5 72.085609 104648.742188 76.520737 40325.65625 89.561096 36069.367188 91.054649 129791.46875 92.551987 90482.570312 102.76355 37723.863281 115.054489 466663.0 117.034393 40141.777344 117.037071 44750.753906 117.05278 264023.4375 117.070007 46533324.0 117.083443 239817.0 117.087563 317553.09375 117.107208 52886.773438 167.553619 43742.675781 171.072464 41160.894531 188.143188 1921814.25 188.156921 41343.917969 205.169571 3086674.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350394 PEPMASS=278.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO2S/c1-2-11-19-12-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h2-9,14,16H,1,10-12H2,(H,17,18)/b9-6+/t14-/m0/s1 INCHIAUX=CDWVVSMEUVVPBR-MRZGDXHCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350394 SCANS=7367 51.023891 39011.949219 65.039223 26255.240234 75.026894 19796.189453 87.396049 25292.050781 88.671013 22540.244141 91.054604 246198.34375 95.060677 89597.546875 96.081039 257665.1875 114.091454 538499.4375 114.098793 17281.710938 115.054352 943131.4375 117.052689 275677.4375 117.056396 217358.4375 117.069992 42002204.0 117.08342 193345.546875 117.087547 269777.5625 117.102379 38550.457031 118.07309 34567.660156 119.076447 39101.847656 131.037094 178377.25 135.107941 36389.964844 142.077682 33520.417969 142.08609 2125764.0 143.036942 401124.0 145.031784 43743.664062 148.283203 21422.697266 160.044617 78526.78125 174.059998 25708.320312 224.678589 22032.335938 246.176178 35324.566406 278.120636 224638.0625 278.141815 890902.4375 278.175568 238026.796875 278.202148 35462.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350395 PEPMASS=278.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO2S/c1-2-11-19-12-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h2-9,14,16H,1,10-12H2,(H,17,18)/b9-6+/t14-/m0/s1 INCHIAUX=CDWVVSMEUVVPBR-MRZGDXHCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350395 SCANS=7368 50.980209 28418.826172 51.02388 30052.277344 53.164379 30789.234375 55.281551 32061.425781 63.024059 28618.630859 75.02681 61399.777344 78.351257 35360.289062 82.485359 37290.914062 89.039337 45844.542969 91.054604 421911.1875 92.550407 99934.21875 96.080872 48345.476562 105.553574 41226.554688 112.792793 39508.742188 114.091599 80697.875 115.046204 84388.359375 115.05442 1702576.875 116.062492 71702.578125 117.037872 113642.046875 117.052681 505423.25 117.056297 391388.9375 117.070061 73531184.0 117.083504 394574.25 117.08741 436586.53125 117.092453 196160.546875 117.106987 117915.8125 142.086121 264165.03125 145.031982 72327.617188 278.119598 87540.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016350396 PEPMASS=300.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO2S/c1-2-11-19-12-14(15(17)18)16-10-6-9-13-7-4-3-5-8-13/h2-9,14,16H,1,10-12H2,(H,17,18)/b9-6+/t14-/m0/s1 INCHIAUX=CDWVVSMEUVVPBR-MRZGDXHCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch5_P5_A1.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350396 SCANS=7369 65.455811 1728.650024 66.594948 1597.412231 68.926491 2315.371826 75.026894 6758.0 81.680107 1879.185181 89.060272 2638.394287 90.037331 2015.284424 91.054672 3617.081299 92.0532 4862.339355 92.553329 7197.135742 96.068703 17629.097656 97.076408 11302.495117 106.073318 2287.467529 109.076378 11672.71875 110.021439 7532.554199 110.084137 9270.895508 113.30217 2054.798096 117.070038 103496.648438 118.073349 7645.057617 119.085419 2918.868652 122.060081 8218.432617 122.256248 2031.548218 124.086998 73810.554688 131.085983 3269.403564 131.117584 4701.604492 132.088852 2415.176758 133.086716 4282.149414 138.034927 2835.633057 138.091873 3087.164551 138.102386 60687.285156 139.110321 11778.760742 146.059738 2937.510742 153.065369 12475.713867 167.013504 67928.085938 170.091339 2466.793701 177.110886 4093.088623 182.405304 2152.019287 199.150391 2576.078613 209.137604 2721.849365 253.194992 2311.989746 255.210709 3620.330322 256.180389 26828.40625 264.531342 2303.093994 283.174438 6848.617676 300.102417 47036.671875 300.132233 5390.400391 300.170502 71197.164062 300.235077 32426.068359 END IONS BEGIN IONS TITLE=CCMSLIB00016350397 PEPMASS=518.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C28H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-26-25(27(36)32-28)30-21-33(26)24-19-22(35)23(20-34)37-24/h9-10,21-24,34-35H,2-8,11-20H2,1H3,(H2,29,31,32,36)/b10-9-/t22-,23+,24+/m0/s1 INCHIAUX=YZBLKAIGGIJSTE-YHQCHXGDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350397 SCANS=7370 51.88953 6469.568359 52.837299 6019.040039 52.909779 5832.381836 54.042358 6348.846191 55.2584 6665.526367 56.764549 6844.287109 57.593849 6678.244141 57.596378 15249.415039 61.494259 5814.28125 69.070648 14186.81543 83.086029 14114.150391 92.548737 15397.235352 92.554489 14195.123047 100.579353 13951.549805 104.560944 7502.810547 119.568153 7676.142578 124.087662 11259.571289 128.045441 7697.793945 136.061737 33432.488281 148.061554 14134.654297 150.46669 7259.929199 151.217407 9064.578125 152.044266 15789.258789 152.056595 332055.8125 153.040237 36537.402344 164.056473 91871.34375 260.401794 8728.237305 269.143311 17214.828125 274.252563 9823.583984 318.227509 11060.321289 352.370514 7888.583984 357.295319 8332.841797 373.338837 11742.116211 375.3526 14259.191406 385.296204 26329.324219 386.327209 1086987.5 402.213684 30003.619141 402.322266 5565691.5 402.407593 26370.902344 402.433533 36183.527344 403.323181 22912.222656 465.566254 9307.703125 518.291748 10792.337891 518.368896 299950.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350398 PEPMASS=518.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C28H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-26-25(27(36)32-28)30-21-33(26)24-19-22(35)23(20-34)37-24/h9-10,21-24,34-35H,2-8,11-20H2,1H3,(H2,29,31,32,36)/b10-9-/t22-,23+,24+/m0/s1 INCHIAUX=YZBLKAIGGIJSTE-YHQCHXGDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350398 SCANS=7371 63.823021 5959.626465 69.070686 7331.634766 83.086113 10034.630859 92.551033 52917.433594 100.578987 14752.333008 121.107262 6419.339844 129.606689 6836.161621 152.056595 266220.25 153.040833 22243.066406 158.701813 7200.606445 164.056412 89156.046875 222.007599 6651.107422 235.27655 7107.989258 271.695648 7258.120605 287.707733 8989.759766 290.195282 7900.773926 329.349182 7452.555176 385.296051 31273.039062 402.212402 31991.972656 402.322235 5097946.0 402.433014 30060.574219 403.326233 18252.900391 510.254791 8039.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016350399 PEPMASS=540.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C28H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-26-25(27(36)32-28)30-21-33(26)24-19-22(35)23(20-34)37-24/h9-10,21-24,34-35H,2-8,11-20H2,1H3,(H2,29,31,32,36)/b10-9-/t22-,23+,24+/m0/s1 INCHIAUX=YZBLKAIGGIJSTE-YHQCHXGDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350399 SCANS=7372 52.025021 2459.44165 60.038811 6720.523926 92.553627 10123.772461 116.107147 7724.137695 117.037209 13171.586914 118.040894 3723.837646 118.940163 3428.611084 122.071182 18610.203125 148.079071 31917.730469 149.082245 8079.23584 150.094559 7191.186035 153.113266 4289.924316 269.14212 19663.152344 270.145935 21541.513672 271.157837 15340.352539 272.161102 10421.635742 294.203339 3683.716797 297.167023 7219.861816 298.168915 3984.036377 327.19693 3180.293457 337.649445 2810.048096 358.278198 3269.140381 359.916565 2993.439209 398.056458 3305.849365 418.230835 8937.474609 419.233276 25478.570312 424.304169 450821.625 504.072418 3477.08667 540.354797 131542.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016350400 PEPMASS=404.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-24-22(25(28)29)19-18-20-23(24)27/h9-10,18-20,26-27H,2-8,11-17,21H2,1H3,(H,28,29)/b10-9- INCHIAUX=CXEANUYSBCIXSR-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350400 SCANS=7373 55.055019 108629.921875 57.070801 83365.703125 57.732639 29727.117188 62.75082 28077.484375 66.49205 28672.425781 67.054787 64610.25 69.070557 204772.15625 71.086082 48705.441406 81.070374 81649.65625 83.086273 219696.59375 84.018333 40105.703125 85.101646 50210.746094 87.593811 34977.898438 88.680542 31360.859375 92.550247 159097.984375 92.555893 62703.359375 93.744087 38745.585938 95.085953 155510.140625 97.10141 190572.46875 109.101692 118632.8125 110.060516 70706.601562 111.117157 83708.070312 122.060097 297859.90625 124.087021 126935.914062 134.05986 481843.84375 136.0392 3181197.0 136.075027 61478.644531 137.059906 74763.460938 138.054626 210102.328125 146.059723 278668.65625 148.038803 36830.0 148.07605 158117.109375 150.054932 579046.75 154.049713 587066.375 159.06897 36698.429688 160.075607 281026.625 162.054657 382796.0 163.063324 76156.15625 164.070877 48641.753906 166.050537 38428.398438 172.075882 141468.046875 174.090607 61764.296875 176.070465 189066.8125 186.090958 78043.921875 190.086533 35571.933594 200.106613 53916.351562 276.390472 39718.253906 358.309875 54206.746094 368.294342 3850128.0 368.342529 82482.101562 386.304626 7855508.5 404.315247 10349811.0 404.368713 233189.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016350401 PEPMASS=422.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1c(C(=O)O)[nH]c(=O)[nH]c1=O INCHI=InChI=1S/C23H39N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20(22(28)29)25-23(30)26-21(19)27/h9-10,24H,2-8,11-18H2,1H3,(H,28,29)(H2,25,26,27,30)/b10-9- INCHIAUX=XSHVIZDTZUVSNX-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350401 SCANS=7374 55.054951 2625.635498 58.394379 2647.115967 67.149872 2478.071045 69.07061 5550.633301 83.086311 5347.046387 97.101501 3931.063721 124.086853 2945.002686 128.045868 5131.195801 151.752747 2444.075928 154.024368 2953.598389 158.869812 2613.664795 172.035187 51872.167969 178.122803 3248.269043 184.035614 4913.741699 252.069641 5196.104004 262.563171 2590.984863 269.143585 8330.674805 299.446228 2324.462646 378.312592 3866.9646 389.035583 2451.873047 404.290771 11346.214844 422.300293 23241.509766 END IONS BEGIN IONS TITLE=CCMSLIB00016350402 PEPMASS=386.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C23H39N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-22-21-23(26-19-25-21)28-20-27-22/h9-10,19-20H,2-8,11-18H2,1H3,(H2,24,25,26,27,28)/b10-9- INCHIAUX=LXCXFHNQGADCFQ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350402 SCANS=7375 52.34082 10063.616211 69.070793 11490.117188 69.811913 9538.521484 76.520813 10056.306641 82.615692 10500.564453 89.852272 10355.887695 92.554329 14020.240234 96.580223 23502.976562 113.152931 10313.666016 136.051254 21309.261719 136.0616 326589.3125 136.071457 23312.166016 138.825256 11506.910156 148.061829 44264.4375 162.076828 12095.875 163.757523 12014.892578 197.915848 12247.52832 285.92511 12409.832031 386.327118 4174404.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350403 PEPMASS=518.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C28H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26-23-27(31-20-30-26)33(21-32-23)28-25(36)24(35)22(19-34)37-28/h9-10,20-22,24-25,28,34-36H,2-8,11-19H2,1H3,(H,29,30,31)/b10-9-/t22-,24-,25-,28-/m1/s1 INCHIAUX=GVHLYWQTBCGVJX-DXRYZMHBSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350403 SCANS=7376 51.88953 6469.568359 52.837299 6019.040039 52.909779 5832.381836 54.042358 6348.846191 55.2584 6665.526367 56.764549 6844.287109 57.593849 6678.244141 57.596378 15249.415039 61.494259 5814.28125 69.070648 14186.81543 83.086029 14114.150391 92.548737 15397.235352 92.554489 14195.123047 100.579353 13951.549805 104.560944 7502.810547 119.568153 7676.142578 124.087662 11259.571289 128.045441 7697.793945 136.061737 33432.488281 148.061554 14134.654297 150.46669 7259.929199 151.217407 9064.578125 152.044266 15789.258789 152.056595 332055.8125 153.040237 36537.402344 164.056473 91871.34375 260.401794 8728.237305 269.143311 17214.828125 274.252563 9823.583984 318.227509 11060.321289 352.370514 7888.583984 357.295319 8332.841797 373.338837 11742.116211 375.3526 14259.191406 385.296204 26329.324219 386.327209 1086987.5 402.213684 30003.619141 402.322266 5565691.5 402.407593 26370.902344 402.433533 36183.527344 403.323181 22912.222656 465.566254 9307.703125 518.291748 10792.337891 518.368896 299950.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350404 PEPMASS=518.37 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C28H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26-23-27(31-20-30-26)33(21-32-23)28-25(36)24(35)22(19-34)37-28/h9-10,20-22,24-25,28,34-36H,2-8,11-19H2,1H3,(H,29,30,31)/b10-9-/t22-,24-,25-,28-/m1/s1 INCHIAUX=GVHLYWQTBCGVJX-DXRYZMHBSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350404 SCANS=7377 63.823021 5959.626465 69.070686 7331.634766 83.086113 10034.630859 92.551033 52917.433594 100.578987 14752.333008 121.107262 6419.339844 129.606689 6836.161621 152.056595 266220.25 153.040833 22243.066406 158.701813 7200.606445 164.056412 89156.046875 222.007599 6651.107422 235.27655 7107.989258 271.695648 7258.120605 287.707733 8989.759766 290.195282 7900.773926 329.349182 7452.555176 385.296051 31273.039062 402.212402 31991.972656 402.322235 5097946.0 402.433014 30060.574219 403.326233 18252.900391 510.254791 8039.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016350405 PEPMASS=540.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C28H47N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-26-23-27(31-20-30-26)33(21-32-23)28-25(36)24(35)22(19-34)37-28/h9-10,20-22,24-25,28,34-36H,2-8,11-19H2,1H3,(H,29,30,31)/b10-9-/t22-,24-,25-,28-/m1/s1 INCHIAUX=GVHLYWQTBCGVJX-DXRYZMHBSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350405 SCANS=7378 52.025021 2459.44165 60.038811 6720.523926 92.553627 10123.772461 116.107147 7724.137695 117.037209 13171.586914 118.040894 3723.837646 118.940163 3428.611084 122.071182 18610.203125 148.079071 31917.730469 149.082245 8079.23584 150.094559 7191.186035 153.113266 4289.924316 269.14212 19663.152344 270.145935 21541.513672 271.157837 15340.352539 272.161102 10421.635742 294.203339 3683.716797 297.167023 7219.861816 298.168915 3984.036377 327.19693 3180.293457 337.649445 2810.048096 358.278198 3269.140381 359.916565 2993.439209 398.056458 3305.849365 418.230835 8937.474609 419.233276 25478.570312 424.304169 450821.625 504.072418 3477.08667 540.354797 131542.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016350406 PEPMASS=360.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24(26)21-19-23/h9-10,18-21,25-26H,2-8,11-17,22H2,1H3/b10-9- INCHIAUX=SJTCQLMQHSIAQO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350406 SCANS=7379 55.05518 1877332.625 57.070671 949510.0 64.503029 187145.671875 65.025139 177757.875 69.070663 4036811.25 71.086128 984640.75 83.081467 311313.03125 83.086098 4184904.0 83.78746 201512.375 85.101646 626602.1875 90.080399 446617.96875 92.049873 410507.46875 92.554123 711709.6875 92.803833 225734.640625 97.101753 3025494.5 107.03373 214000.28125 109.052879 633373.4375 110.060349 36458544.0 111.044533 232507.671875 111.117241 1291268.25 122.060081 4451750.0 122.068153 366290.3125 123.063522 423151.34375 125.132767 248482.609375 155.592072 216695.6875 255.154083 265882.90625 360.3255 109839832.0 360.417023 594822.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350407 PEPMASS=360.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C24H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-25-23-18-20-24(26)21-19-23/h9-10,18-21,25-26H,2-8,11-17,22H2,1H3/b10-9- INCHIAUX=SJTCQLMQHSIAQO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:4968 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350407 SCANS=7380 50.892448 1975.32959 66.533684 1926.185791 67.554749 1840.592529 69.070534 6494.663574 75.099831 1856.388184 83.086067 6349.852539 88.677147 2291.716064 110.060341 43357.273438 115.305191 1998.292114 122.060081 5087.162109 124.075447 2026.314087 127.861847 2929.937012 151.408127 2099.047607 166.685577 1956.570068 297.154968 2411.310547 322.436676 2674.827393 330.525696 2361.39209 360.325531 140096.6875 373.966309 2220.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016350408 PEPMASS=616.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C34H53N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-27(25-20-22-26(38)23-21-25)30(39)36-28-31(40)37-29(33(41)42)34(2,3)43-32(28)37/h11-12,20-23,27-29,32,35,38H,4-10,13-19,24H2,1-3H3,(H,36,39)(H,41,42)/b12-11-/t27?,28-,29+,32-/m1/s1 INCHIAUX=MSSKPIVJOUHAMJ-KJVPONLISA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350408 SCANS=7381 55.055092 22915.726562 56.235958 12975.84668 57.070438 18179.917969 57.486439 15187.766602 66.48452 14325.492188 68.485802 32142.621094 69.070633 76418.226562 70.065567 41792.421875 71.086372 15799.545898 81.070442 21777.964844 83.086166 82719.789062 85.101624 14146.015625 91.054466 34721.5 92.258812 13777.267578 92.551537 93973.273438 95.085854 30224.273438 97.101227 66508.1875 106.065163 66254.84375 111.116837 23613.064453 114.001068 1243335.0 114.00808 17219.142578 114.037117 28325.669922 118.065224 28950.111328 119.048897 17273.544922 120.080597 31802.910156 124.086418 21330.984375 132.925095 14118.493164 134.059753 31986.830078 137.005219 48733.34375 137.07045 44475.042969 146.05986 17664.132812 160.042496 126727.726562 162.05455 48759.511719 163.02153 23849.257812 164.051971 35980.84375 165.065796 108209.953125 167.080811 15900.480469 174.05423 83187.984375 178.031494 23514.564453 180.047485 131759.796875 183.076279 24424.400391 184.476669 14041.104492 189.066299 14774.042969 192.047516 70385.289062 193.060608 61946.878906 206.026627 24587.347656 208.022964 8515.490234 208.042313 327244.9375 211.070877 194900.515625 211.089401 20282.707031 217.715988 16130.27832 229.538147 14723.089844 230.189865 121282.164062 234.021103 58784.710938 246.18483 137583.328125 255.042618 25545.015625 266.283783 145694.703125 268.29953 2688932.75 269.142883 50601.816406 275.083954 45935.753906 277.099396 17836.578125 279.244751 13855.098633 284.294739 257201.203125 305.095093 49299.9375 321.090515 52705.796875 330.709106 15675.668945 348.297668 24399.839844 349.084473 106416.976562 353.214203 16958.296875 354.315002 619241.625 354.35907 24256.726562 356.330658 40941.050781 372.325531 1423137.5 396.055359 20634.326172 408.291626 26699.095703 474.242157 38279.875 490.238129 32304.931641 495.984131 15803.445312 526.593079 18972.044922 598.367493 211824.75 616.37677 774498.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016350409 PEPMASS=616.377 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C34H53N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-27(25-20-22-26(38)23-21-25)30(39)36-28-31(40)37-29(33(41)42)34(2,3)43-32(28)37/h11-12,20-23,27-29,32,35,38H,4-10,13-19,24H2,1-3H3,(H,36,39)(H,41,42)/b12-11-/t27?,28-,29+,32-/m1/s1 INCHIAUX=MSSKPIVJOUHAMJ-KJVPONLISA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350409 SCANS=7382 57.31432 2828.014648 59.99387 2661.950928 60.628231 2439.273926 68.486122 2831.738525 69.070427 9999.411133 70.065697 4836.130371 71.086273 4115.552246 77.5914 2671.923828 77.807114 2668.561768 83.086052 10338.712891 86.052383 2813.123779 92.55143 27236.423828 97.101547 10440.15918 103.581467 2992.632568 111.117523 4400.547363 114.001122 190781.546875 114.007767 2927.79834 123.308487 3094.098633 128.070572 3742.659424 134.060333 7537.292969 137.005493 6578.574219 137.071182 4141.921387 160.042725 8727.858398 162.054474 4980.751465 165.065948 14285.682617 180.047668 23384.564453 188.106598 3587.11792 190.050095 4031.86084 193.060226 6821.166504 208.042633 55904.664062 211.053925 5589.535156 211.071335 25393.017578 229.133911 4052.499512 234.0215 12599.689453 266.284637 6217.396484 268.299683 421047.21875 275.085449 4471.952148 303.07959 6615.337402 305.095154 5786.027832 306.810181 3533.838623 321.089111 9751.246094 341.226196 3748.503662 349.085449 19078.96875 354.315155 42303.75 372.325989 59559.914062 399.335175 6990.757324 572.381958 10591.920898 616.376038 61331.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016350410 PEPMASS=616.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C34H53N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-27(25-20-22-26(38)23-21-25)30(39)36-28-31(40)37-29(33(41)42)34(2,3)43-32(28)37/h11-12,20-23,27-29,32,35,38H,4-10,13-19,24H2,1-3H3,(H,36,39)(H,41,42)/b12-11-/t27?,28-,29+,32-/m1/s1 INCHIAUX=MSSKPIVJOUHAMJ-KJVPONLISA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350410 SCANS=7383 55.198891 2742.201904 55.763241 3424.595703 66.79129 2619.854736 68.486137 5234.11084 70.065536 2710.007568 76.037109 3128.716553 79.379066 2741.286133 82.806267 2477.082275 91.054703 10176.568359 92.55127 26698.330078 95.085983 4810.588867 103.272324 2934.555664 106.06559 16121.679688 112.419167 3035.012939 114.001007 26795.523438 118.065514 3598.39624 120.081131 5511.228027 124.243599 3281.810791 130.720779 2791.973633 142.158615 4148.408691 158.15419 5536.200684 160.042374 11612.674805 164.052856 9184.71582 165.06575 5074.927246 174.041748 3095.807129 174.053925 18081.880859 192.047455 20216.853516 199.146179 3334.795898 204.361206 3105.270752 208.043076 6130.397461 211.071716 5735.769043 230.189484 20302.75 246.184982 28318.697266 260.749512 3234.656006 266.284088 27246.927734 268.299286 38288.808594 284.29425 50529.515625 294.065643 3106.761719 354.315155 151731.5 354.360046 6652.291992 356.331207 12216.237305 372.325439 227169.203125 474.240204 5152.264648 490.234711 6752.732422 571.527893 3872.935547 598.366516 34429.636719 616.377075 97417.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016350411 PEPMASS=600.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C34H53N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-27(26-23-20-19-21-24-26)30(38)36-28-31(39)37-29(33(40)41)34(2,3)42-32(28)37/h11-12,19-21,23-24,27-29,32,35H,4-10,13-18,22,25H2,1-3H3,(H,36,38)(H,40,41)/b12-11-/t27-,28-,29+,32-/m1/s1 INCHIAUX=UEVQSPAYXXVWEL-YTOAIRGLSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350411 SCANS=7384 63.397968 44335.707031 66.136169 42414.171875 66.70874 502992.53125 68.767708 46233.054688 69.036278 45338.945312 69.070389 95401.53125 70.065567 63382.070312 72.18309 47706.042969 79.054451 67660.453125 81.107674 45750.976562 83.08593 123697.390625 89.081299 144382.625 91.054802 249717.859375 92.549393 275834.59375 92.555656 123890.578125 96.977676 45412.480469 97.101349 127986.140625 106.06546 1119510.75 114.000923 441903.28125 118.064888 240517.546875 120.080978 339268.25 121.010696 93998.40625 137.070129 76570.078125 137.07962 59157.960938 146.048599 56931.4375 146.059509 184633.359375 147.025635 82898.421875 160.042664 371205.03125 162.037277 68124.742188 164.052612 565658.1875 165.066101 271111.90625 174.040009 71143.898438 174.054916 1228875.0 190.033066 65100.375 192.047409 924498.8125 193.060944 65936.117188 211.070724 138649.84375 218.027786 79859.75 259.088776 79523.40625 268.299469 1996815.25 269.217529 66122.578125 305.094482 80051.273438 325.857849 54840.734375 356.330505 28229008.0 405.399872 53721.480469 600.280579 118535.726562 600.381958 8363895.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350412 PEPMASS=600.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C34H53N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-27(26-23-20-19-21-24-26)30(38)36-28-31(39)37-29(33(40)41)34(2,3)42-32(28)37/h11-12,19-21,23-24,27-29,32,35H,4-10,13-18,22,25H2,1-3H3,(H,36,38)(H,40,41)/b12-11-/t27-,28-,29+,32-/m1/s1 INCHIAUX=UEVQSPAYXXVWEL-YTOAIRGLSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350412 SCANS=7385 52.931099 26435.236328 57.572681 27508.748047 58.024849 33727.21875 66.708717 327305.25 70.06559 35738.160156 79.054352 55167.871094 83.085899 51088.003906 86.883949 34046.574219 89.081146 39429.679688 91.054382 88900.671875 92.551079 66757.835938 97.101059 60372.308594 102.103073 28314.283203 106.058792 42405.265625 106.06543 460855.28125 114.001106 215819.140625 114.03772 36274.003906 118.065224 97698.101562 120.080849 156273.8125 137.07074 35835.6875 146.059479 93215.945312 160.042282 236525.96875 164.052811 218344.5625 165.065475 130180.445312 171.514847 33148.195312 174.055054 630659.75 178.031204 34605.980469 184.501663 35977.992188 187.053513 35495.886719 192.047516 470865.90625 193.060211 58825.613281 211.07164 88282.8125 218.025864 43290.199219 268.299713 1273823.625 355.95636 37073.957031 356.330658 14802698.0 357.333801 41980.675781 600.382263 5428062.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350413 PEPMASS=622.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C34H53N3O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-27(26-23-20-19-21-24-26)30(38)36-28-31(39)37-29(33(40)41)34(2,3)42-32(28)37/h11-12,19-21,23-24,27-29,32,35H,4-10,13-18,22,25H2,1-3H3,(H,36,38)(H,40,41)/b12-11-/t27-,28-,29+,32-/m1/s1 INCHIAUX=UEVQSPAYXXVWEL-YTOAIRGLSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350413 SCANS=7386 60.466438 2339.070312 61.471901 2290.310791 71.300774 2537.361572 92.55043 3031.781494 97.071243 3048.15625 136.075623 5337.797852 182.024338 30625.607422 196.037491 4181.312012 205.022598 3039.155029 227.621399 3159.20166 267.039886 6811.008301 293.905884 3099.960693 356.331024 14866.433594 378.312744 5415.206543 622.368652 4987.050781 622.584961 12849.089844 641.383972 3826.857178 END IONS BEGIN IONS TITLE=CCMSLIB00016350414 PEPMASS=374.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C25H43NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-26-24-19-21-25(27-2)22-20-24/h10-11,19-22,26H,3-9,12-18,23H2,1-2H3/b11-10- INCHIAUX=HKGIBNRLEBNSFH-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350414 SCANS=7387 53.986 209595.75 55.054951 1241710.5 55.90065 245346.15625 57.070591 664973.875 66.664307 247791.359375 69.070618 3038568.25 71.086273 690935.9375 78.031967 245910.609375 83.086166 3277803.5 92.554169 986934.1875 93.584259 623210.25 95.970917 276367.4375 97.101669 2220458.5 106.065262 621468.5625 107.049393 525325.6875 108.044197 310018.75 109.052528 5560140.5 111.11718 343502.5625 122.060051 2767057.0 123.061157 288884.40625 123.067932 13908562.0 124.075768 41374444.0 136.075684 2707424.25 137.080627 427613.78125 198.49382 319007.75 320.193268 371936.28125 359.317322 363112.3125 374.341156 185427184.0 374.439178 1395318.25 374.467041 495464.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016350415 PEPMASS=402.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C23H39N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-23-27-21-20(22(29)28-23)25-19-26-21/h9-10,19H,2-8,11-18H2,1H3,(H3,24,25,26,27,28,29)/b10-9- INCHIAUX=KEQBOIZTMSNHED-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350415 SCANS=7388 58.174709 1822.665771 60.509762 2200.843506 63.518959 2235.96875 63.74435 1890.03186 67.120796 1904.713013 90.000702 2585.896973 92.551872 4353.114258 125.005722 2270.264648 152.056595 44676.433594 152.068329 3228.130859 153.040466 6310.286133 164.056625 10759.773438 277.686127 2555.730469 402.322723 314910.65625 402.368713 11284.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016350416 PEPMASS=534.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C28H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-25-22(26(37)32-28)30-20-33(25)27-24(36)23(35)21(19-34)38-27/h9-10,20-21,23-24,27,34-36H,2-8,11-19H2,1H3,(H2,29,31,32,37)/b10-9-/t21-,23-,24-,27-/m1/s1 INCHIAUX=VZOOYBKFSFYNIB-ASLHAXECSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350416 SCANS=7389 50.602509 5930.32666 51.981831 7133.927246 55.055031 7333.495605 60.909691 8105.005859 62.81031 6838.487793 64.539047 7228.316406 69.070328 10491.810547 70.154984 6455.557617 75.84137 8204.178711 80.788116 7287.640625 83.086319 8586.588867 92.553551 10412.476562 100.578957 23779.503906 145.133408 17360.171875 152.056641 294847.9375 153.040421 26406.929688 162.304306 7569.73877 164.056595 94506.484375 192.217255 7761.04248 241.857391 7908.802734 269.142456 11319.311523 385.297333 25084.570312 400.306702 73201.695312 402.183258 13667.80957 402.212128 33888.035156 402.322418 5826786.5 402.433594 40228.359375 403.326141 8770.526367 418.316467 86713.046875 534.366577 26533.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350417 PEPMASS=534.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C28H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-25-22(26(37)32-28)30-20-33(25)27-24(36)23(35)21(19-34)38-27/h9-10,20-21,23-24,27,34-36H,2-8,11-19H2,1H3,(H2,29,31,32,37)/b10-9-/t21-,23-,24-,27-/m1/s1 INCHIAUX=VZOOYBKFSFYNIB-ASLHAXECSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350417 SCANS=7390 62.001461 2538.707275 69.070747 3758.814209 88.522308 2930.986084 92.550484 15100.958984 93.902046 3314.665283 100.579041 5543.905762 126.05555 2889.506348 128.045776 5378.644043 135.03125 3135.148438 137.046066 3340.530518 152.056641 118886.179688 153.040573 13830.75293 164.056671 40769.085938 187.734161 3343.084229 216.769608 3154.226318 236.849457 3307.932373 268.301483 3618.807617 273.601868 2958.176514 276.181641 3325.342041 318.22644 4902.848633 385.296356 11402.169922 400.304962 6348.843262 402.212097 16201.477539 402.322266 2609938.0 402.407745 10739.720703 402.433502 17523.816406 403.326935 7311.740723 534.365295 5675.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016350418 PEPMASS=556.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C28H47N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-28-31-25-22(26(37)32-28)30-20-33(25)27-24(36)23(35)21(19-34)38-27/h9-10,20-21,23-24,27,34-36H,2-8,11-19H2,1H3,(H2,29,31,32,37)/b10-9-/t21-,23-,24-,27-/m1/s1 INCHIAUX=VZOOYBKFSFYNIB-ASLHAXECSA-N PUBMED=Cis-9-octadecenal_Amine_Batch4_P7_D6.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350418 SCANS=7391 61.813332 3067.08252 61.816238 8750.194336 65.765877 2262.50415 84.826874 2722.805664 91.680161 2404.207764 92.550148 4672.057129 117.154297 2525.525879 178.453018 2832.422363 382.519073 2787.324707 411.30777 3049.907471 424.259491 2746.101318 424.304047 232124.640625 527.219849 2950.912842 556.258789 3376.74292 556.34668 157070.53125 556.540771 6664.708984 END IONS BEGIN IONS TITLE=CCMSLIB00016350419 PEPMASS=224.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCP(=O)(O)O INCHI=InChI=1S/C9H22NO3P/c1-3-4-5-6-9(2)10-7-8-14(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13) INCHIAUX=LNSHSMZFSMMYGL-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350419 SCANS=7392 51.045399 1577.154785 54.12487 1767.147217 56.034271 2542.751221 57.070671 25627.355469 57.49448 2016.41272 62.535141 1801.654419 71.982651 8426.77832 80.974663 3910.242188 83.060829 7079.517578 86.015251 13047.932617 90.977074 11822.395508 92.550217 4878.362305 92.555267 2512.497803 92.981361 13682.25 95.060677 2935.003174 97.00528 10701.020508 99.941338 2222.348633 108.021156 10790.066406 109.005096 178674.828125 109.025742 10893.337891 112.086952 2293.088135 126.011864 7539.853516 126.031433 1185949.75 126.046494 5967.287598 126.050194 5594.873047 126.102112 10812.979492 128.143311 6376.219727 138.102295 5332.173828 142.158844 14798.681641 152.329987 1854.670898 153.537903 2150.647705 162.682831 2074.432373 195.435059 2571.7854 206.149353 3140.493408 206.166153 4859.783691 224.095535 6232.4375 224.140625 1111238.875 224.158173 33080.511719 224.211456 118746.273438 241.562805 2311.953613 END IONS BEGIN IONS TITLE=CCMSLIB00016350420 PEPMASS=224.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCP(=O)(O)O INCHI=InChI=1S/C9H22NO3P/c1-3-4-5-6-9(2)10-7-8-14(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13) INCHIAUX=LNSHSMZFSMMYGL-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350420 SCANS=7393 51.678379 1663.393433 55.948509 1500.894287 57.070751 3914.729004 61.988312 1692.835205 73.356216 2028.250854 83.060822 4244.752441 90.9478 1954.596191 92.177452 1872.427612 92.552673 5074.78125 109.005188 33883.640625 109.02626 1998.891235 113.96389 19060.578125 121.065086 2746.625244 126.022614 9784.180664 126.03138 200910.390625 126.102623 8420.543945 131.974152 18797.181641 135.046341 1802.472778 141.79216 2189.815918 141.958847 14529.276367 142.158813 10719.362305 154.420486 2141.910889 155.974472 11481.902344 156.981979 3394.285889 159.968842 48444.707031 159.9814 2938.158936 165.055176 2687.002197 174.994293 2562.009033 177.956543 8652.916992 178.086868 2231.399658 182.985458 4954.491699 193.003967 2408.239502 200.972977 13109.90332 224.095291 4364.49707 224.14119 172701.96875 224.21196 58358.140625 224.236298 6143.891113 END IONS BEGIN IONS TITLE=CCMSLIB00016350421 PEPMASS=246.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCP(=O)(O)O INCHI=InChI=1S/C9H22NO3P/c1-3-4-5-6-9(2)10-7-8-14(11,12)13/h9-10H,3-8H2,1-2H3,(H2,11,12,13) INCHIAUX=LNSHSMZFSMMYGL-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350421 SCANS=7394 61.530071 5210.018555 64.30732 3039.992188 82.760857 3006.197754 92.549149 13916.827148 92.555367 6585.180664 101.565643 3343.436279 130.002884 23062.3125 130.986847 47124.292969 148.013062 67252.828125 151.253616 3219.891602 156.415207 3367.685547 175.097977 15063.852539 191.197342 3928.776611 194.047607 3824.574219 200.081284 7393.086426 218.091187 47942.457031 228.08847 9054.539062 228.111786 317098.4375 244.105911 4296.316406 246.070206 15517.913086 246.122437 2316316.75 246.164825 14139.746094 246.172226 11526.523438 246.192398 13750.628906 264.132996 33195.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016350422 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H23NO2/c1-3-4-6-9-12(2)16-14(15(17)18)13-10-7-5-8-11-13/h5,7-8,10-12,14,16H,3-4,6,9H2,1-2H3,(H,17,18) INCHIAUX=ROZHAQORYCZWAF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350422 SCANS=7395 57.070709 8587629.0 57.073521 448755.28125 58.065781 195629.59375 58.119122 156619.859375 62.54398 193372.78125 77.039078 238745.484375 79.054771 1604647.75 91.055092 231682.453125 92.547897 533863.625 92.554329 933215.125 95.049507 408952.875 106.065376 19942366.0 107.0494 7075765.5 114.127747 445831.875 116.143494 1666024.125 128.143433 1419978.375 135.022446 1099753.625 135.027054 574683.6875 135.043915 139971408.0 135.06517 1009934.6875 152.070419 67263800.0 153.054489 298878.625 176.069977 211585.0625 204.174469 7953570.5 250.179657 89317832.0 250.233032 564381.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350423 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H23NO2/c1-3-4-6-9-12(2)16-14(15(17)18)13-10-7-5-8-11-13/h5,7-8,10-12,14,16H,3-4,6,9H2,1-2H3,(H,17,18) INCHIAUX=ROZHAQORYCZWAF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350423 SCANS=7396 51.024052 65019.785156 57.070751 3296116.0 57.073589 150840.9375 58.06596 160423.859375 62.544151 87042.476562 77.039307 151232.90625 79.054848 901801.8125 86.415123 54918.570312 91.055099 75466.40625 92.553703 69901.203125 95.0495 127877.90625 103.118187 53712.242188 106.06543 7462874.5 107.049423 3178505.75 114.127823 95919.132812 116.143532 788373.9375 123.044159 411499.8125 128.143387 936365.1875 128.365738 70969.648438 135.022629 377909.375 135.027466 317300.1875 135.043976 53640212.0 135.065231 349038.5625 152.07048 22372614.0 153.055115 147188.421875 204.1745 2428716.25 250.127472 146941.3125 250.138245 162332.90625 250.179749 28008946.0 250.232864 165106.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016350424 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H23NO2/c1-3-4-6-9-12(2)16-14(15(17)18)13-10-7-5-8-11-13/h5,7-8,10-12,14,16H,3-4,6,9H2,1-2H3,(H,17,18) INCHIAUX=ROZHAQORYCZWAF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350424 SCANS=7397 57.07074 8198156.0 57.073582 379417.78125 58.06596 269024.84375 79.054733 2043357.875 85.232689 180763.46875 91.054993 203117.96875 92.553299 541740.5 95.049454 447920.375 99.2892 244779.8125 106.065392 17869166.0 107.049454 7435870.0 107.056343 229681.90625 116.143547 1599823.625 128.14325 1550359.0 135.022476 956729.6875 135.026733 507372.28125 135.043945 132037968.0 135.065155 1045407.875 138.643768 201152.234375 151.665817 226829.953125 152.070435 53865648.0 153.055206 250712.03125 204.174545 6888602.0 229.096344 197614.953125 237.517441 187994.75 242.171539 247223.625 250.179672 73492384.0 250.232681 538475.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350425 PEPMASS=272.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H23NO2/c1-3-4-6-9-12(2)16-14(15(17)18)13-10-7-5-8-11-13/h5,7-8,10-12,14,16H,3-4,6,9H2,1-2H3,(H,17,18) INCHIAUX=ROZHAQORYCZWAF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350425 SCANS=7398 57.047859 1855.665405 57.070549 2446.064209 74.823227 1987.868042 76.939537 1862.61792 86.06057 2279.81958 92.549629 3577.704834 92.554413 2082.022217 98.953484 1922.233521 105.069969 4376.683105 112.084892 1889.806396 114.289917 2040.515869 122.096329 8661.257812 128.047058 213445.1875 128.054123 4153.029297 129.031097 63379.253906 129.054016 2413.634277 130.062347 6523.599121 132.065201 5252.04541 133.892685 2246.230469 137.05983 2761.654785 137.65062 1943.40979 138.125229 4350.713379 146.057678 3352.803467 151.021027 1907.558716 157.025818 116072.109375 157.177948 3172.641357 169.073273 2552.693115 175.036606 24700.447266 198.052475 2174.174072 212.110809 2091.561523 214.123169 2174.018066 226.155701 2528.347412 228.172287 6949.897949 272.161652 436614.625 272.221069 20563.607422 272.257538 7049.498535 272.292175 5438.405273 END IONS BEGIN IONS TITLE=CCMSLIB00016350426 PEPMASS=272.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H23NO2/c1-3-4-6-9-12(2)16-14(15(17)18)13-10-7-5-8-11-13/h5,7-8,10-12,14,16H,3-4,6,9H2,1-2H3,(H,17,18) INCHIAUX=ROZHAQORYCZWAF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350426 SCANS=7399 50.910172 2007.984009 53.674999 1530.237427 63.985168 2027.750366 66.294868 1625.000977 75.70874 1563.272461 80.911919 1876.377563 81.033859 2171.539795 90.396294 2080.017578 92.430473 1778.809326 92.550102 5855.813965 92.555397 1814.348022 103.522583 1816.16272 105.070023 6925.03125 122.096527 6748.862305 128.047089 98719.625 128.054886 1707.415894 128.056946 3359.515381 129.022217 3359.125732 129.031006 30129.947266 130.062744 2100.729736 138.125137 3455.674561 147.040451 2279.279541 156.174332 3805.189941 157.025757 48620.898438 157.178177 4238.097656 173.531281 2058.706543 175.036148 5787.757812 178.112976 2131.890137 188.817429 2287.39917 191.106155 2484.755615 197.199356 2357.390381 198.794601 2058.974121 212.110229 5216.715332 272.161743 165168.203125 272.19278 3456.337646 272.222382 4480.351074 272.259003 5046.089355 272.294617 8432.46582 END IONS BEGIN IONS TITLE=CCMSLIB00016350427 PEPMASS=325.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C16H24N2O5/c1-3-4-5-6-11(2)17-13(16(20)21)9-12-7-8-15(19)14(10-12)18(22)23/h7-8,10-11,13,17,19H,3-6,9H2,1-2H3,(H,20,21)/t11?,13-/m0/s1 INCHIAUX=PGSGMNAXSPGGEJ-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350427 SCANS=7400 54.73159 10467.453125 57.07074 997297.6875 57.073349 15828.599609 57.07486 23586.460938 79.74157 11162.698242 83.060989 13749.388672 88.087318 18298.195312 92.553223 69180.710938 95.060966 18212.388672 107.049744 15174.067383 117.044594 162381.234375 118.042198 14453.495117 118.052917 16630.328125 120.044327 19727.115234 124.086662 81233.15625 125.082657 14065.790039 125.09037 17997.013672 133.052017 37365.675781 135.055222 59789.144531 135.067673 12607.25 136.039185 148847.84375 137.467163 14963.750977 146.023422 13146.854492 146.036255 13332.926758 148.038696 103042.273438 163.049927 59851.324219 164.033951 381074.53125 168.0289 893325.25 179.891678 22394.294922 181.027344 100459.226562 181.03418 97928.726562 181.060547 15315205.0 181.086594 74693.273438 181.093857 100931.429688 181.123428 22380.382812 192.028931 39553.527344 209.054428 27894.896484 210.039474 1961915.5 222.176605 13956.623047 227.019592 41245.734375 227.065887 6138153.0 268.091736 31868.759766 279.169922 191751.671875 293.276886 51054.054688 325.175201 4074202.25 325.256378 13923.798828 325.264008 19613.205078 325.302734 328550.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016350428 PEPMASS=325.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C16H24N2O5/c1-3-4-5-6-11(2)17-13(16(20)21)9-12-7-8-15(19)14(10-12)18(22)23/h7-8,10-11,13,17,19H,3-6,9H2,1-2H3,(H,20,21)/t11?,13-/m0/s1 INCHIAUX=PGSGMNAXSPGGEJ-YUZLPWPTSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350428 SCANS=7401 53.493839 13004.749023 57.07074 1676676.375 57.073441 38977.34375 58.53833 14849.905273 80.049896 24113.373047 81.292252 19246.433594 90.034187 24905.564453 92.548363 62370.332031 92.554779 68671.4375 93.034157 25581.837891 104.049568 20445.201172 105.057533 20017.572266 106.041313 23644.857422 107.049507 23025.6875 108.04483 27353.908203 117.044807 191626.421875 118.05262 26649.880859 121.028214 23245.791016 133.05217 74722.429688 135.055496 109363.085938 136.039307 208816.15625 145.039841 21937.171875 146.035446 30276.439453 146.047272 44231.789062 148.039124 199435.796875 160.928024 16681.058594 163.049835 87197.515625 164.034088 607109.3125 164.044952 13388.055664 168.01416 40212.46875 168.028931 1419448.75 168.043777 27375.503906 181.017487 61008.554688 181.027328 155324.625 181.034073 142003.59375 181.060532 23691704.0 181.086487 113651.984375 181.093933 164653.96875 181.131683 21911.873047 182.044159 36002.644531 192.029007 56592.171875 194.113098 21322.042969 209.055176 56349.421875 210.039398 3077014.0 227.019516 66400.421875 227.065872 9984097.0 227.103226 52111.398438 227.112488 68830.523438 268.092834 23710.558594 279.169495 315201.15625 290.567444 21295.958984 325.175171 7092057.0 325.254547 43951.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016350429 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C18H28N2O/c1-4-5-6-7-14(2)19-11-10-15-13-20-18-9-8-16(21-3)12-17(15)18/h8-9,12-14,19-20H,4-7,10-11H2,1-3H3 INCHIAUX=KJQFWOWRXOCHNM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350429 SCANS=7402 56.03413 46276.617188 57.07085 193672.421875 58.06601 1470957.25 76.701309 44641.210938 116.143692 68703.929688 118.064636 54229.070312 128.143402 13748317.0 128.16304 71419.414062 130.064453 81965.148438 131.073059 124354.046875 142.06366 60572.492188 142.158264 74769.015625 143.073013 240793.140625 144.080505 60907.738281 147.079514 84424.617188 148.075607 808654.0625 159.067825 1079829.125 162.055328 242865.515625 162.070908 56669.824219 162.07724 112005.59375 162.091141 3558849.75 174.05957 303210.4375 174.091202 50015116.0 174.122849 318663.71875 245.476974 47538.972656 265.533417 49011.035156 289.226837 8618075.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350430 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C18H28N2O/c1-4-5-6-7-14(2)19-11-10-15-13-20-18-9-8-16(21-3)12-17(15)18/h8-9,12-14,19-20H,4-7,10-11H2,1-3H3 INCHIAUX=KJQFWOWRXOCHNM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350430 SCANS=7403 57.070721 734928.0625 58.065979 5376653.0 90.355698 184835.15625 92.548103 288551.375 92.553513 574859.375 127.018044 243043.046875 128.143356 46315068.0 130.065186 399855.46875 131.072891 414816.625 133.051849 221726.90625 142.065689 254445.78125 142.261795 196007.09375 143.072647 808546.3125 144.081024 338060.65625 148.075241 2676071.25 159.067764 3928001.25 162.054611 274418.625 162.077332 341121.84375 162.09111 12423570.0 169.255341 203053.0 174.059616 1251360.875 174.091125 176827136.0 256.097382 205091.4375 289.226746 28292280.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350431 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C18H28N2O/c1-4-5-6-7-14(2)19-11-10-15-13-20-18-9-8-16(21-3)12-17(15)18/h8-9,12-14,19-20H,4-7,10-11H2,1-3H3 INCHIAUX=KJQFWOWRXOCHNM-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:4750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350431 SCANS=7404 68.180298 1620.433472 73.149132 1734.088257 92.550858 2970.094238 113.68885 1802.449219 128.143372 17247.160156 141.9104 1981.851562 147.578796 2143.599365 171.245163 2337.145508 174.091125 52605.777344 215.469833 2160.332275 244.0979 3183.0979 264.874023 2135.000977 289.196869 2153.793945 289.2258 11215.496094 295.057129 2085.796631 END IONS BEGIN IONS TITLE=CCMSLIB00016350432 PEPMASS=229.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(=N)NCCCCN INCHI=InChI=1S/C12H28N4/c1-3-4-5-8-11(2)16-12(14)15-10-7-6-9-13/h11H,3-10,13H2,1-2H3,(H3,14,15,16) INCHIAUX=AKQBYBZFGGUFLZ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350432 SCANS=7405 56.44558 54331.140625 57.070919 255104.640625 60.056469 292924.125 63.94355 48307.433594 68.729057 76089.40625 70.687851 52469.21875 72.081467 5402178.0 72.085564 148827.453125 72.985092 50667.90625 80.35495 51328.476562 84.055496 57961.300781 91.763496 65165.3125 92.551483 409755.125 97.076424 1865564.25 114.086456 260578.765625 114.10276 40537164.0 170.159927 284048.1875 170.166794 248608.203125 170.190048 37766788.0 170.220352 228576.75 187.807175 68282.257812 212.211746 529520.75 229.238327 22557178.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350433 PEPMASS=229.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCCNC(=N)N INCHI=InChI=1S/C12H28N4/c1-3-4-5-8-11(2)15-9-6-7-10-16-12(13)14/h11,15H,3-10H2,1-2H3,(H4,13,14,16) INCHIAUX=ZEUDQYTVOGTQPS-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350433 SCANS=7406 56.44558 54331.140625 57.070919 255104.640625 60.056469 292924.125 63.94355 48307.433594 68.729057 76089.40625 70.687851 52469.21875 72.081467 5402178.0 72.085564 148827.453125 72.985092 50667.90625 80.35495 51328.476562 84.055496 57961.300781 91.763496 65165.3125 92.551483 409755.125 97.076424 1865564.25 114.086456 260578.765625 114.10276 40537164.0 170.159927 284048.1875 170.166794 248608.203125 170.190048 37766788.0 170.220352 228576.75 187.807175 68282.257812 212.211746 529520.75 229.238327 22557178.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350434 PEPMASS=275.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-3-4-5-6-9(2)15-10(11(17)18)7-8-19-16-12(13)14/h9-10,15H,3-8H2,1-2H3,(H,17,18)(H4,13,14,16)/t9?,10-/m0/s1 INCHIAUX=NDDGJXHBDOCVHZ-AXDSSHIGSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350434 SCANS=7407 50.260101 44248.898438 56.050369 675970.5 57.07061 569194.0625 58.03838 70345.453125 58.041019 207200.0 58.50024 66387.265625 60.056431 301436.09375 68.800743 80489.59375 72.045067 2682357.25 74.024239 145953.546875 74.060608 320591.6875 76.051201 3558265.5 84.056122 113317.148438 84.081398 68087.28125 84.734032 60060.953125 92.549477 290190.5625 92.555794 121084.851562 102.055328 1333220.75 114.0662 123473.0625 116.081993 1929341.375 116.143517 64219.609375 118.049988 22554744.0 118.067177 174118.6875 120.065773 323615.03125 131.09256 116444.796875 132.076599 122643.226562 135.076294 90956.210938 142.061035 105178.398438 146.080994 144528.171875 154.132904 212050.765625 154.158829 30454058.0 154.178802 115992.734375 154.184982 253591.8125 156.173676 113454.867188 159.087708 241142.8125 160.035767 166593.953125 160.043823 376180.40625 160.049881 306212.71875 160.071457 61861440.0 160.09903 465583.0625 160.114456 86005.828125 172.132721 97765.71875 177.097961 1874094.25 182.153763 139783.921875 200.164246 7957446.5 216.15918 687792.0625 218.174805 69022.046875 229.201447 237011.953125 233.185104 137795.875 257.19696 200060.15625 275.207306 35866812.0 275.26889 263642.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350435 PEPMASS=297.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-3-4-5-6-9(2)15-10(11(17)18)7-8-19-16-12(13)14/h9-10,15H,3-8H2,1-2H3,(H,17,18)(H4,13,14,16)/t9?,10-/m0/s1 INCHIAUX=NDDGJXHBDOCVHZ-AXDSSHIGSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350435 SCANS=7408 57.07061 33492.796875 58.073971 11044.475586 65.011642 21628.769531 66.03215 6573.493164 74.296471 11306.993164 81.030418 37092.863281 82.0382 11575.375 82.258537 6608.408691 90.119164 6923.6875 92.551613 15652.599609 96.042488 55917.390625 98.03286 102845.414062 108.05304 18633.603516 110.021408 86044.820312 115.717934 7967.827148 123.00518 39787.417969 124.073708 39020.113281 134.032364 144417.640625 135.016129 18815.439453 135.043976 49173.21875 136.046982 52299.617188 139.038864 102756.382812 139.048584 13137.374023 140.031769 838166.6875 140.042053 87619.8125 145.419052 7686.381836 150.94313 7499.01709 152.042999 241172.328125 152.070419 248925.578125 152.082474 16664.210938 153.074005 274489.0 154.058304 19408.703125 160.075195 35140.804688 160.985931 8797.253906 163.039032 28177.634766 164.042267 65522.433594 164.141678 8805.525391 181.033279 10018.03125 181.049316 241636.515625 181.063843 6870.151855 182.05336 1931463.5 194.115585 15262.791992 195.122009 15460.796875 198.076187 126528.3125 199.079483 201875.765625 204.136322 37111.242188 222.14624 97720.484375 237.157211 90812.234375 238.141449 11184.276367 251.183197 83351.125 253.19957 69556.445312 258.428802 7921.588867 269.875153 7470.937988 279.178131 94163.9375 280.165039 9064.349609 297.120422 26044.087891 297.189148 4034092.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350436 PEPMASS=275.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-3-4-5-6-9(2)15-12(14)16-19-8-7-10(13)11(17)18/h9-10H,3-8,13H2,1-2H3,(H,17,18)(H3,14,15,16)/t9?,10-/m0/s1 INCHIAUX=OWDHMUOUIFSUEK-AXDSSHIGSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350436 SCANS=7409 50.260101 44248.898438 56.050369 675970.5 57.07061 569194.0625 58.03838 70345.453125 58.041019 207200.0 58.50024 66387.265625 60.056431 301436.09375 68.800743 80489.59375 72.045067 2682357.25 74.024239 145953.546875 74.060608 320591.6875 76.051201 3558265.5 84.056122 113317.148438 84.081398 68087.28125 84.734032 60060.953125 92.549477 290190.5625 92.555794 121084.851562 102.055328 1333220.75 114.0662 123473.0625 116.081993 1929341.375 116.143517 64219.609375 118.049988 22554744.0 118.067177 174118.6875 120.065773 323615.03125 131.09256 116444.796875 132.076599 122643.226562 135.076294 90956.210938 142.061035 105178.398438 146.080994 144528.171875 154.132904 212050.765625 154.158829 30454058.0 154.178802 115992.734375 154.184982 253591.8125 156.173676 113454.867188 159.087708 241142.8125 160.035767 166593.953125 160.043823 376180.40625 160.049881 306212.71875 160.071457 61861440.0 160.09903 465583.0625 160.114456 86005.828125 172.132721 97765.71875 177.097961 1874094.25 182.153763 139783.921875 200.164246 7957446.5 216.15918 687792.0625 218.174805 69022.046875 229.201447 237011.953125 233.185104 137795.875 257.19696 200060.15625 275.207306 35866812.0 275.26889 263642.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350437 PEPMASS=297.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-3-4-5-6-9(2)15-12(14)16-19-8-7-10(13)11(17)18/h9-10H,3-8,13H2,1-2H3,(H,17,18)(H3,14,15,16)/t9?,10-/m0/s1 INCHIAUX=OWDHMUOUIFSUEK-AXDSSHIGSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350437 SCANS=7410 57.07061 33492.796875 58.073971 11044.475586 65.011642 21628.769531 66.03215 6573.493164 74.296471 11306.993164 81.030418 37092.863281 82.0382 11575.375 82.258537 6608.408691 90.119164 6923.6875 92.551613 15652.599609 96.042488 55917.390625 98.03286 102845.414062 108.05304 18633.603516 110.021408 86044.820312 115.717934 7967.827148 123.00518 39787.417969 124.073708 39020.113281 134.032364 144417.640625 135.016129 18815.439453 135.043976 49173.21875 136.046982 52299.617188 139.038864 102756.382812 139.048584 13137.374023 140.031769 838166.6875 140.042053 87619.8125 145.419052 7686.381836 150.94313 7499.01709 152.042999 241172.328125 152.070419 248925.578125 152.082474 16664.210938 153.074005 274489.0 154.058304 19408.703125 160.075195 35140.804688 160.985931 8797.253906 163.039032 28177.634766 164.042267 65522.433594 164.141678 8805.525391 181.033279 10018.03125 181.049316 241636.515625 181.063843 6870.151855 182.05336 1931463.5 194.115585 15262.791992 195.122009 15460.796875 198.076187 126528.3125 199.079483 201875.765625 204.136322 37111.242188 222.14624 97720.484375 237.157211 90812.234375 238.141449 11184.276367 251.183197 83351.125 253.19957 69556.445312 258.428802 7921.588867 269.875153 7470.937988 279.178131 94163.9375 280.165039 9064.349609 297.120422 26044.087891 297.189148 4034092.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350438 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO2/c1-3-4-5-6-12(2)16-10-9-13-7-8-14(17)15(18)11-13/h7-8,11-12,16-18H,3-6,9-10H2,1-2H3 INCHIAUX=YHBXXGHKQOSJCN-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350438 SCANS=7411 53.61721 54763.382812 57.068081 113263.15625 57.070759 1535210.375 58.065861 222644.90625 59.454479 55346.847656 63.047699 149512.140625 64.499733 69020.359375 65.039413 97519.070312 66.896713 61665.867188 82.16584 54778.730469 83.060791 73607.953125 85.837448 59258.847656 86.010559 58343.785156 91.054657 1714376.0 92.553337 200605.046875 96.765388 73102.9375 109.064987 247126.140625 116.143547 5207202.5 119.049271 2038451.625 123.056213 60275.933594 128.143402 1884521.5 135.043839 194991.984375 136.047684 372204.625 137.05957 65588160.0 137.081573 417385.96875 151.075241 135982.96875 152.070587 196859.78125 153.074341 123530.070312 154.086121 3075976.75 165.09079 123701.867188 235.168777 1107434.0 250.263168 71013.851562 252.140472 349069.34375 252.152924 434828.71875 252.195358 58009072.0 252.238998 560656.0625 252.246429 281663.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350439 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO2/c1-3-4-5-6-12(2)16-10-9-13-7-8-14(17)15(18)11-13/h7-8,11-12,16-18H,3-6,9-10H2,1-2H3 INCHIAUX=YHBXXGHKQOSJCN-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350439 SCANS=7412 57.070721 201181.828125 58.065861 22082.417969 63.047749 19337.644531 86.682709 13077.65918 91.054642 180834.78125 92.551949 49300.46875 109.064934 18502.416016 110.872803 17287.777344 116.143578 726968.5 116.149719 11752.524414 119.049248 262661.84375 123.403923 13249.602539 128.134415 12557.035156 128.143356 300558.15625 129.146957 18926.376953 137.037598 57684.183594 137.042542 48022.574219 137.059555 9462153.0 137.081558 52455.636719 137.105728 16615.058594 148.284363 12624.269531 152.070267 26068.667969 154.085999 462523.90625 165.091156 13873.15625 177.07457 65503.199219 177.678879 14665.026367 180.210846 15974.274414 235.16864 132122.078125 252.126343 21256.744141 252.140121 42431.363281 252.154236 189711.140625 252.195312 9142669.0 252.24942 61776.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016350440 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-4-5-7-10(2)12-9-6-8-11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=JEAMDXORPIFILZ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350440 SCANS=7413 50.544361 643326.375 54.25856 298882.125 56.81852 317777.46875 57.070728 16915434.0 57.073601 689868.75 57.584679 361311.125 66.703323 351722.8125 67.680473 346217.875 69.034248 4567581.0 78.521248 353762.21875 86.060593 56446276.0 87.038879 769657.625 87.044579 61610636.0 91.665047 354899.0 92.548912 469483.90625 92.553917 897075.75 98.9897 381463.6875 104.070923 52914584.0 116.143501 5583797.0 130.086639 430437.71875 132.820862 476380.15625 144.080688 1073541.75 151.176697 413042.59375 202.129883 888369.9375 202.140915 2433145.75 202.14856 2018571.25 202.179901 338810592.0 202.210693 1505720.5 202.219299 2270990.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350441 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-4-5-7-10(2)12-9-6-8-11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=JEAMDXORPIFILZ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350441 SCANS=7414 50.544159 1614524.25 52.502998 362692.21875 57.06834 811086.6875 57.070728 26674702.0 57.073589 1041129.8125 58.650181 381429.15625 60.147671 434300.46875 69.034241 6314832.0 69.83564 429578.3125 78.361229 435937.875 79.352577 403797.4375 86.060608 81595072.0 87.044594 93547896.0 92.552628 707041.875 99.24807 425555.5625 104.070953 89256176.0 116.14357 9001677.0 128.26535 474217.5 130.087097 860642.5625 159.453796 482332.28125 202.129929 1236681.875 202.141052 5066902.0 202.148727 4526605.0 202.179947 627136320.0 202.211304 2427420.25 202.219574 4302995.5 202.230438 1575390.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350442 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-11(2)14-8-7-12-9-13-10-15-12/h9-11,14H,3-8H2,1-2H3,(H,13,15) INCHIAUX=NOTOMXGHDLEQBF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350442 SCANS=7415 52.548439 675870.3125 57.070671 3108518.25 58.06601 2234923.75 58.51622 264301.53125 68.740593 279854.8125 77.530777 346706.15625 82.053459 551307.5625 83.060944 37675652.0 92.547958 363436.25 92.553253 1033725.6875 95.060799 63977316.0 109.695023 352851.40625 110.071297 401242.3125 112.087151 77108672.0 116.143387 2445573.25 128.133469 528620.875 128.143326 16239267.0 128.153137 384537.84375 130.038498 327086.34375 138.310287 320295.5625 164.678375 318896.03125 202.364365 319556.3125 208.180313 3056366.0 210.154465 1886399.0 210.164017 1670575.375 210.196167 333867520.0 210.2379 2303381.0 210.249039 713195.3125 224.536102 327963.25 226.925842 374817.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350443 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-11(2)14-8-7-12-9-13-10-15-12/h9-11,14H,3-8H2,1-2H3,(H,13,15) INCHIAUX=NOTOMXGHDLEQBF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350443 SCANS=7416 52.54826 354587.5625 57.07066 1337009.625 57.073158 119731.84375 58.06601 917411.25 59.331669 101188.703125 59.45805 109741.492188 70.79557 111231.8125 75.476181 110978.734375 82.053528 268939.375 83.060928 13953318.0 83.590584 108926.21875 92.55352 143017.015625 95.060783 24745830.0 110.071297 173422.0 112.087143 29310372.0 116.143547 938696.5625 117.890717 139470.875 124.172577 139152.375 128.133499 121594.117188 128.143372 6482708.5 128.153229 216603.234375 136.900238 130321.921875 137.059448 248310.875 208.180161 1254151.5 210.142563 401161.03125 210.15451 1011465.5 210.164062 866018.3125 210.196152 147719728.0 210.229401 613594.125 210.238586 927691.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016350444 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-11(2)14-8-7-12-9-13-10-15-12/h9-11,14H,3-8H2,1-2H3,(H,13,15) INCHIAUX=NOTOMXGHDLEQBF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350444 SCANS=7417 52.04845 433127.0625 52.54818 1973965.5 57.070671 7753099.0 57.073181 684088.0 58.065941 5640593.5 68.050232 791303.625 68.366661 536222.5 77.973984 507982.5 82.049347 545563.5 82.053612 1379155.5 83.060944 79315152.0 92.550423 1146570.625 95.06076 155381840.0 110.071442 929319.8125 112.087112 188067136.0 112.103058 903645.4375 116.14341 4894186.0 128.13353 1044987.6875 128.143341 39037388.0 128.153137 1468783.375 143.45372 562974.1875 193.168777 764239.375 208.180359 7286811.0 210.106766 843855.3125 210.154541 4460257.5 210.163666 3952168.0 210.196121 763287488.0 210.237686 5519336.5 210.274994 889277.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350445 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-11(2)14-8-7-12-9-13-10-15-12/h9-11,14H,3-8H2,1-2H3,(H,13,15) INCHIAUX=NOTOMXGHDLEQBF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350445 SCANS=7418 52.54821 1083983.5 52.582111 296398.96875 52.872299 360950.34375 57.070641 2297950.75 58.065899 1701250.125 66.686607 342605.4375 70.383362 305529.71875 82.053436 624723.8125 83.060944 28486714.0 92.549599 872182.625 92.554626 398074.375 95.060806 51295496.0 95.906677 302157.875 100.002609 342110.6875 110.071274 446141.40625 112.087143 70105000.0 116.143379 1802992.5 126.903526 415008.8125 128.143356 15661272.0 139.149734 340856.46875 162.195557 436298.25 193.170593 387769.03125 208.180222 3149930.75 210.154266 2324729.25 210.163956 1857398.0 210.196198 392014688.0 210.238037 2683341.25 210.248825 900433.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350446 PEPMASS=232.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-3-4-5-6-11(2)14-8-7-12-9-13-10-15-12/h9-11,14H,3-8H2,1-2H3,(H,13,15) INCHIAUX=NOTOMXGHDLEQBF-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350446 SCANS=7419 57.070679 10303.927734 61.775539 2130.939697 63.20277 1761.43042 67.447746 1857.286133 69.090408 1975.162231 72.080719 2134.546875 74.024406 3174.302979 75.907852 1955.219971 81.033821 3604.698975 86.060516 6551.410156 87.063873 3712.143311 88.039833 8082.788574 91.694077 1930.791992 92.553421 2730.835693 100.56842 2027.221191 101.158379 1979.360596 114.102654 2436.572754 115.106583 4984.568848 116.034317 12074.399414 116.109627 2646.62915 117.070099 2169.252686 130.065567 3301.693604 131.07312 4103.840332 132.065247 5619.748047 133.069016 7757.789551 134.026794 5999.245117 134.044617 21712.388672 134.069824 16040.417969 142.064377 2290.834229 143.072495 6584.290527 144.080582 4156.30127 145.103378 2162.897949 146.059906 4226.554199 159.067612 39629.402344 159.079651 4050.833008 160.075256 6416.016113 162.091843 2397.955566 166.075439 10464.950195 172.196213 7154.39209 173.199814 9256.867188 174.059402 10111.222656 174.091095 1630082.0 174.122574 11401.229492 191.117661 36815.339844 208.835739 2104.789062 215.127609 4106.712891 222.778595 2321.890625 223.090546 1933.18811 223.644211 2654.924805 232.137787 6567.57373 232.157318 20740.566406 232.178055 624194.1875 232.243271 10456.729492 END IONS BEGIN IONS TITLE=CCMSLIB00016350447 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-4-5-8-11(2)18-12(13(19)20)9-6-7-10-17-14(15)16/h11-12,18H,3-10H2,1-2H3,(H,19,20)(H4,15,16,17)/t11?,12-/m0/s1 INCHIAUX=DHRSHKDHTRAHMF-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350447 SCANS=7420 55.968391 121149.40625 57.07085 605611.4375 58.007599 118483.773438 60.056332 452702.9375 69.070473 154375.90625 71.809776 324152.75 77.624939 136537.078125 82.226097 152286.484375 82.91642 138788.890625 84.081337 14415994.0 84.085518 196629.28125 84.64608 159690.875 85.065063 402998.5625 85.616386 139291.96875 86.071732 147546.84375 86.096977 7579605.5 92.552116 573706.9375 93.020027 160451.625 99.092033 441897.59375 101.095222 433721.0 102.091637 457336.84375 102.427254 137265.078125 111.091904 2184504.0 112.076027 2211165.75 116.143387 512717.3125 124.087013 273519.625 126.102631 8343423.5 126.110703 112457.015625 126.112511 189622.359375 126.669708 147571.125 127.077797 251733.296875 127.086502 2841289.5 127.09507 244682.046875 128.10405 207770.078125 128.11821 13621073.0 129.095001 144865.6875 129.102203 4715763.0 130.086197 7291540.0 136.087006 1058520.625 144.089691 480886.71875 144.113007 67664416.0 145.144699 157433.53125 154.097366 3243589.75 155.081314 414828.71875 172.107819 6919404.5 172.122925 326477.28125 182.190262 684222.5 184.205765 7469762.0 188.126663 969733.1875 189.134033 1988717.375 192.174713 315524.53125 199.215042 223133.65625 201.233002 298389.625 209.200745 489134.96875 210.185181 295967.65625 224.21225 760230.75 226.2276 2445851.75 227.211365 7816589.0 227.229431 149301.296875 228.195572 2793308.75 241.240738 180940.734375 243.254044 4337865.5 245.221542 1422101.375 251.222855 801451.1875 269.233459 392513.71875 270.217133 5140619.0 287.15799 327790.5625 287.177368 1078695.875 287.190216 732907.5 287.243622 143478992.0 287.296234 950494.125 287.310028 1123999.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350448 PEPMASS=309.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-4-5-8-11(2)18-12(13(19)20)9-6-7-10-17-14(15)16/h11-12,18H,3-10H2,1-2H3,(H,19,20)(H4,15,16,17)/t11?,12-/m0/s1 INCHIAUX=DHRSHKDHTRAHMF-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350448 SCANS=7421 56.464531 2116.992188 59.241989 2198.956299 62.304741 2110.941162 63.819149 2095.403564 63.90517 2231.311768 70.80294 2587.766113 73.000603 2983.907227 77.30484 4493.255371 84.081673 3461.032227 91.77832 2170.28418 92.5504 2671.652588 106.062988 21902.462891 126.102577 3024.552246 148.08432 3920.494385 149.068481 41432.519531 150.099747 24300.958984 151.082977 5443.844727 152.0681 21492.578125 166.094849 572483.9375 176.079208 641841.8125 177.062485 18372.402344 193.106094 10372.898438 194.090118 52841.820312 198.884979 3161.49707 209.100632 3465.726074 211.116302 72890.765625 221.198853 12684.708008 223.214584 3947.520508 242.253067 3048.64502 249.193802 13347.943359 250.177536 50262.386719 263.191528 3446.864258 263.220337 122882.039062 263.241302 2116.112793 263.249542 3020.206787 265.234497 22200.681641 267.204132 36126.242188 268.094666 25350.474609 269.660156 3254.116943 273.204926 11447.487305 274.184967 3246.375977 289.59668 3352.087891 291.214996 112527.859375 292.198975 63720.855469 309.129578 4972.02832 309.151062 21284.476562 309.165283 10877.394531 309.225403 2853900.75 309.28418 20618.115234 309.299225 22441.701172 309.320435 8230.933594 309.385101 4804.770508 END IONS BEGIN IONS TITLE=CCMSLIB00016350449 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-4-5-8-11(2)18-14(16)17-10-7-6-9-12(15)13(19)20/h11-12H,3-10,15H2,1-2H3,(H,19,20)(H3,16,17,18)/t11?,12-/m0/s1 INCHIAUX=JLZRUSUYGNDEKE-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350449 SCANS=7422 55.968391 121149.40625 57.07085 605611.4375 58.007599 118483.773438 60.056332 452702.9375 69.070473 154375.90625 71.809776 324152.75 77.624939 136537.078125 82.226097 152286.484375 82.91642 138788.890625 84.081337 14415994.0 84.085518 196629.28125 84.64608 159690.875 85.065063 402998.5625 85.616386 139291.96875 86.071732 147546.84375 86.096977 7579605.5 92.552116 573706.9375 93.020027 160451.625 99.092033 441897.59375 101.095222 433721.0 102.091637 457336.84375 102.427254 137265.078125 111.091904 2184504.0 112.076027 2211165.75 116.143387 512717.3125 124.087013 273519.625 126.102631 8343423.5 126.110703 112457.015625 126.112511 189622.359375 126.669708 147571.125 127.077797 251733.296875 127.086502 2841289.5 127.09507 244682.046875 128.10405 207770.078125 128.11821 13621073.0 129.095001 144865.6875 129.102203 4715763.0 130.086197 7291540.0 136.087006 1058520.625 144.089691 480886.71875 144.113007 67664416.0 145.144699 157433.53125 154.097366 3243589.75 155.081314 414828.71875 172.107819 6919404.5 172.122925 326477.28125 182.190262 684222.5 184.205765 7469762.0 188.126663 969733.1875 189.134033 1988717.375 192.174713 315524.53125 199.215042 223133.65625 201.233002 298389.625 209.200745 489134.96875 210.185181 295967.65625 224.21225 760230.75 226.2276 2445851.75 227.211365 7816589.0 227.229431 149301.296875 228.195572 2793308.75 241.240738 180940.734375 243.254044 4337865.5 245.221542 1422101.375 251.222855 801451.1875 269.233459 392513.71875 270.217133 5140619.0 287.15799 327790.5625 287.177368 1078695.875 287.190216 732907.5 287.243622 143478992.0 287.296234 950494.125 287.310028 1123999.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350450 PEPMASS=309.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Heptanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-3-4-5-8-11(2)18-14(16)17-10-7-6-9-12(15)13(19)20/h11-12H,3-10,15H2,1-2H3,(H,19,20)(H3,16,17,18)/t11?,12-/m0/s1 INCHIAUX=JLZRUSUYGNDEKE-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350450 SCANS=7423 56.464531 2116.992188 59.241989 2198.956299 62.304741 2110.941162 63.819149 2095.403564 63.90517 2231.311768 70.80294 2587.766113 73.000603 2983.907227 77.30484 4493.255371 84.081673 3461.032227 91.77832 2170.28418 92.5504 2671.652588 106.062988 21902.462891 126.102577 3024.552246 148.08432 3920.494385 149.068481 41432.519531 150.099747 24300.958984 151.082977 5443.844727 152.0681 21492.578125 166.094849 572483.9375 176.079208 641841.8125 177.062485 18372.402344 193.106094 10372.898438 194.090118 52841.820312 198.884979 3161.49707 209.100632 3465.726074 211.116302 72890.765625 221.198853 12684.708008 223.214584 3947.520508 242.253067 3048.64502 249.193802 13347.943359 250.177536 50262.386719 263.191528 3446.864258 263.220337 122882.039062 263.241302 2116.112793 263.249542 3020.206787 265.234497 22200.681641 267.204132 36126.242188 268.094666 25350.474609 269.660156 3254.116943 273.204926 11447.487305 274.184967 3246.375977 289.59668 3352.087891 291.214996 112527.859375 292.198975 63720.855469 309.129578 4972.02832 309.151062 21284.476562 309.165283 10877.394531 309.225403 2853900.75 309.28418 20618.115234 309.299225 22441.701172 309.320435 8230.933594 309.385101 4804.770508 END IONS BEGIN IONS TITLE=CCMSLIB00016350451 PEPMASS=230.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-9(2)13-8-10(14)7-11(13)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16) INCHIAUX=LOIYMESPIJIAIS-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350451 SCANS=7424 57.06852 6740.396484 57.07074 273930.75 57.07354 19447.640625 57.543041 15299.777344 60.60202 7237.019531 62.212582 7484.487305 62.838959 6870.447266 68.050217 173631.40625 73.687363 7697.621094 81.803284 7724.441895 86.0606 1562369.0 86.096947 130650.0625 92.551712 18955.462891 102.05529 50804.574219 103.321938 7195.646484 108.311668 7711.349121 114.055122 123710.804688 130.049698 18927.146484 132.044754 32575.435547 132.04953 16047.931641 132.06546 4241364.0 132.085968 29354.486328 132.101593 110245.179688 135.144882 7596.987305 144.065811 12842.957031 152.108521 9246.254883 160.07608 8117.51416 162.076294 11411.807617 162.090973 15022.46582 170.117386 73623.335938 172.074615 12617.914062 174.091446 76699.804688 184.169479 154588.5625 184.206009 32380.830078 189.102097 71763.5625 213.101868 35356.371094 230.126541 56342.394531 230.137344 78150.101562 230.14653 18134.900391 230.174759 7503645.5 230.211777 197621.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016350452 PEPMASS=230.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-9(2)13-8-10(14)7-11(13)12(15)16/h9-11,14H,3-8H2,1-2H3,(H,15,16) INCHIAUX=LOIYMESPIJIAIS-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350452 SCANS=7425 50.108841 17272.060547 50.959122 15281.055664 57.06852 51725.855469 57.07074 2065393.875 57.542931 37320.222656 57.552029 23843.212891 68.050201 446303.8125 86.060623 4389663.0 86.086189 76152.523438 86.096977 11655457.0 86.105347 54015.257812 86.107903 82355.023438 92.552307 30180.769531 102.055344 68971.304688 106.671127 17254.396484 114.055222 369250.125 114.091599 81534.992188 130.050095 69818.296875 132.044769 71818.835938 132.049561 40198.777344 132.065506 10957801.0 132.081772 86289.84375 132.085617 90899.367188 132.101837 9206142.0 132.122208 52856.710938 145.083771 25632.095703 170.117249 76354.8125 184.169952 397190.40625 184.205826 1691543.25 230.126785 112417.226562 230.136902 112258.539062 230.174698 18727776.0 230.210953 12022203.0 230.258881 84508.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016350453 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C16H25NO4/c1-3-4-5-6-11(2)17-13(16(20)21)9-12-7-8-14(18)15(19)10-12/h7-8,10-11,13,17-19H,3-6,9H2,1-2H3,(H,20,21) INCHIAUX=MJRCUTLFDZTXRW-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350453 SCANS=7426 55.690151 3630.025391 57.070759 126748.351562 75.694603 3494.119873 77.039322 3477.849854 79.269501 3823.874023 88.691452 3701.868652 90.195633 3797.562256 91.054863 5335.506836 92.553017 8504.733398 106.065422 4912.896484 107.049156 26356.894531 111.044121 21861.429688 116.143547 35853.566406 119.049042 5557.063477 127.700562 5234.900879 134.060364 4516.571777 135.043961 320317.46875 137.059937 26986.259766 139.038803 574436.4375 152.07045 1782985.0 152.095474 8953.529297 153.052963 5262.626953 163.038788 162348.625 163.052734 6164.95459 172.132721 15187.095703 181.016296 9706.782227 181.049255 1563638.375 198.075851 1114153.5 237.148132 6871.509766 250.15976 3148.328369 250.17955 187182.828125 250.205887 7851.442383 253.292938 4287.518555 279.160492 4126.143066 296.18512 1847884.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350454 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-5-6-7-8-11(4)14-12(13(15)16)9-10(2)3/h10-12,14H,5-9H2,1-4H3,(H,15,16) INCHIAUX=SACXYPOJOUIPAP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350454 SCANS=7427 51.53371 22394.416016 57.07074 2633955.75 57.07486 41569.964844 57.54298 51193.410156 57.551819 31326.613281 68.050201 574610.3125 86.060608 5388109.0 86.086197 121257.632812 86.096977 15390748.0 90.807251 34892.703125 92.548073 39104.917969 92.553307 82993.671875 102.055344 65475.90625 109.767242 29191.341797 114.055206 392641.96875 114.091614 130444.320312 130.050278 70999.039062 132.044952 95562.0 132.049591 72059.804688 132.065491 13559979.0 132.081665 132553.9375 132.085556 106482.84375 132.101837 12619171.0 170.117386 113675.03125 171.793793 30164.373047 184.170044 417566.21875 184.205811 2344592.5 230.126205 150514.125 230.137527 142754.296875 230.174866 20912896.0 230.211212 16778718.0 230.258636 92447.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016350455 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-5-6-7-8-11(4)14-12(13(15)16)9-10(2)3/h10-12,14H,5-9H2,1-4H3,(H,15,16) INCHIAUX=SACXYPOJOUIPAP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350455 SCANS=7428 53.74749 1566.369141 55.055199 1471.472412 56.34753 1472.860596 57.070759 18538.546875 58.06575 1641.22583 59.001461 1598.019043 59.74548 1560.908813 63.3894 1785.389526 65.636322 1656.465454 69.070419 4150.509766 73.065643 1645.632446 79.054771 2521.656494 85.576607 2208.606934 86.06041 5623.773438 86.091721 3373.509521 86.096992 66647.320312 92.548737 5478.798828 92.555038 4918.608398 96.08091 4607.856934 97.065071 6947.739258 98.096878 9198.583984 99.099998 4627.809082 114.091614 79614.6875 115.075363 13705.22168 132.065277 18369.423828 132.101913 100013.148438 132.110275 1397.051514 144.081055 11340.740234 145.084259 15450.666016 184.205902 7848.829102 198.99704 1874.747925 209.146591 2354.895508 212.16452 2930.192383 230.138763 4979.959473 230.151077 2431.901611 230.177551 37073.511719 230.211136 364503.6875 230.244095 24875.041016 END IONS BEGIN IONS TITLE=CCMSLIB00016350456 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-5-6-7-8-11(4)14-12(13(15)16)9-10(2)3/h10-12,14H,5-9H2,1-4H3,(H,15,16) INCHIAUX=SACXYPOJOUIPAP-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350456 SCANS=7429 57.068588 30349.238281 57.070728 1160582.625 57.073582 53435.410156 68.49807 34117.953125 70.969467 31518.126953 83.441147 39684.734375 86.086197 55244.65625 86.096992 10174120.0 92.551407 92465.679688 100.86145 36902.273438 103.575394 33575.011719 132.066025 84080.421875 132.101852 8539994.0 147.028763 37674.988281 148.776276 36841.101562 178.580978 38222.628906 184.20578 1517271.75 230.173813 175471.296875 230.182068 45056.660156 230.211166 12379616.0 230.258423 57197.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016350457 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) INCHIAUX=AHVJZPUGMKKVHU-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350457 SCANS=7430 57.07074 574249.3125 57.073608 25003.886719 57.814861 9668.935547 58.06599 171089.375 58.068729 18825.185547 59.074322 13497.018555 59.535839 19513.419922 64.970261 10432.546875 66.062759 12144.302734 83.060837 25761.341797 83.227707 11909.545898 92.0868 12859.80957 92.552856 58556.3125 96.995667 58714.964844 103.508362 11041.754883 118.725594 11179.96875 121.064636 81952.203125 122.027161 149341.0 122.068398 245612.0 123.070717 126799.578125 140.008469 27620.894531 140.014816 108675.34375 140.019348 83992.78125 140.037445 14969584.0 140.055389 92647.828125 140.059967 107160.914062 140.066513 41918.492188 181.06514 12861.790039 210.195526 14106.123047 238.052765 15107.830078 238.146744 8553725.0 238.187286 24953.40625 238.206741 280244.09375 238.227631 97010.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350458 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) INCHIAUX=AHVJZPUGMKKVHU-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350458 SCANS=7431 51.48259 3505.080566 51.961651 4148.5625 57.070728 217074.40625 57.073582 9562.598633 58.06596 53764.96875 59.074211 4227.917969 59.535938 7528.602051 65.361076 4090.925049 69.829514 3801.945312 74.789284 5004.473145 83.060944 8111.95166 92.55043 26941.652344 95.06089 9720.595703 96.99585 20994.332031 122.027313 70964.5625 122.068497 6607.813477 138.022049 9353.975586 138.102478 7919.801758 139.106201 6466.464844 139.237396 5738.422852 139.983383 5715.043945 139.995636 10628.756836 140.008453 12882.883789 140.014938 48717.753906 140.01947 39302.273438 140.037445 6021389.5 140.055542 28420.025391 140.060074 41105.578125 140.066559 14394.932617 140.080612 8603.097656 160.67514 4689.535645 210.196381 73139.632812 217.704926 5513.09668 238.096237 22111.357422 238.146774 3497728.5 238.187897 32018.652344 238.227661 31113.394531 238.247711 4315.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016350459 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-4-5-6-7-10(2)11(3)8-9-15(12,13)14/h10H,4-9H2,1-3H3,(H,12,13,14) INCHIAUX=AHVJZPUGMKKVHU-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350459 SCANS=7432 52.164398 1536.468262 52.580978 1550.210815 56.689861 1855.673218 57.070709 32406.363281 59.536049 2028.027588 60.659851 1827.744507 65.61319 1664.046265 65.759117 1658.072754 67.45565 2026.158936 78.485512 2001.350342 83.061028 5674.41748 88.017181 3487.509766 88.022057 30853.925781 90.037498 8208.381836 92.551376 4273.537109 95.060677 3781.093262 99.162903 1844.914795 101.029823 3392.465088 105.070183 4092.508057 112.086937 2383.272949 119.072678 10202.470703 120.080963 4963.460449 122.027489 4780.262207 122.068642 2696.007324 123.01107 93570.679688 134.016525 3524.803711 134.026947 111618.59375 138.614365 2124.193604 140.03743 597603.1875 141.021606 10625.379883 141.06955 2830.872803 149.041611 6806.51123 150.183395 2102.606445 151.057129 9866.163086 174.974731 2055.694336 175.057526 16696.582031 175.309479 2478.451416 192.083771 23060.554688 197.08815 2396.595215 210.196793 16755.953125 220.079193 3166.906494 238.090424 83626.0 238.146683 699187.6875 238.189041 16798.115234 238.226501 21365.509766 252.759155 2157.791748 END IONS BEGIN IONS TITLE=CCMSLIB00016350460 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-9(2)14-12(13(16)17)10(3)18-11(4)15/h9-10,12,14H,5-8H2,1-4H3,(H,16,17)/t9?,10-,12+/m1/s1 INCHIAUX=WYQGVKWDZWKXPP-YWTFCRFGSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350460 SCANS=7433 56.05032 1038619.375 56.052441 20995.632812 57.034382 29195.009766 57.070728 1372865.75 57.073551 61562.625 57.594952 25170.996094 58.063339 50916.332031 58.06599 739952.4375 59.069229 208755.28125 64.292259 26624.421875 65.045288 29759.400391 71.245796 24050.988281 74.060753 603923.625 84.0448 160387.8125 85.028877 31756.019531 92.549072 61669.253906 92.554123 51118.804688 98.060417 104472.5 102.041206 95930.242188 102.055313 13506561.0 102.069313 101948.375 108.702713 30606.779297 116.070778 638870.25 116.143333 69108.453125 118.065086 110104.3125 118.073151 49420.042969 119.068993 77160.171875 120.065628 2785603.5 126.054947 75968.46875 127.099403 32078.914062 128.143387 4869552.5 129.146805 4235735.5 132.08078 176476.515625 133.083817 174322.859375 143.162216 71467.617188 144.057358 90274.601562 144.065521 2854120.5 144.080658 8299956.0 144.165848 65510.058594 145.050766 282221.875 145.084122 11553433.0 154.158768 251554.9375 156.174973 65876.617188 162.019455 290173.15625 162.075867 3031238.5 172.169586 72442.5 174.090942 36788.363281 175.095367 69815.875 182.153732 173627.921875 200.164276 7752897.5 214.179901 606694.375 218.174561 441704.46875 243.192703 31857.306641 260.129181 863596.0 260.18512 10451144.0 260.219269 4974252.5 260.242096 105761.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016350461 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C13H25NO4/c1-5-6-7-8-9(2)14-12(13(16)17)10(3)18-11(4)15/h9-10,12,14H,5-8H2,1-4H3,(H,16,17)/t9?,10-,12+/m1/s1 INCHIAUX=WYQGVKWDZWKXPP-YWTFCRFGSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350461 SCANS=7434 51.09412 27706.433594 51.543251 24921.765625 56.047531 79675.765625 56.050331 1862010.0 56.052471 35728.410156 56.985439 26319.431641 57.034241 39505.113281 57.07074 2569222.0 58.066071 66251.0 66.461388 31726.851562 74.060722 1279088.375 81.512871 29266.033203 84.04496 452302.59375 85.028511 38636.09375 88.05349 38537.0625 92.552628 203907.109375 98.060509 289343.875 102.03717 62329.878906 102.041397 168690.578125 102.055321 25336502.0 102.066597 104890.515625 102.069389 179606.0 102.073174 71471.4375 112.544769 38529.859375 116.070778 1086967.625 116.142883 45802.363281 120.065643 5195132.0 126.055237 159793.3125 128.143539 95296.828125 129.146606 44451.007812 130.086426 63277.792969 144.06543 5789207.5 144.077301 88452.632812 144.082397 62911.9375 145.049576 634973.25 145.08429 178846.3125 154.158859 480808.9375 156.17511 47189.421875 162.019775 61502.269531 162.065765 114614.84375 162.075882 5655456.0 172.169571 202797.890625 182.153976 295124.8125 200.126022 113541.039062 200.164291 14676719.0 200.203049 98295.335938 206.297653 42471.855469 214.17981 1073907.75 218.174591 722731.5 220.031357 35160.796875 237.850128 39156.308594 242.175552 95844.109375 258.172607 42700.753906 260.128296 332316.5 260.185272 20235660.0 260.229858 63881.699219 260.242615 138314.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016350462 PEPMASS=318.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO6/c1-3-4-5-6-11(2)16-12(15(20)21)9-10-22-14(19)8-7-13(17)18/h11-12,16H,3-10H2,1-2H3,(H,17,18)(H,20,21)/t11?,12-/m0/s1 INCHIAUX=NBCQBNXQJWNESK-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350462 SCANS=7435 54.95314 40789.078125 56.047588 94136.226562 56.05032 1617338.5 57.068069 113531.070312 57.070728 1371807.0 57.073059 29134.345703 57.073528 56932.886719 67.403732 47913.371094 71.57711 45533.6875 74.024384 406847.0625 74.060722 3792238.25 80.230026 42706.976562 84.04496 403522.65625 85.029137 59577.1875 92.55294 90865.390625 101.023621 759263.5625 102.055267 18991532.0 103.03923 59318.308594 108.175957 46630.390625 114.47113 49960.414062 115.616638 54419.953125 120.065598 9571043.0 126.055199 389816.90625 132.773621 55343.828125 138.054825 276238.9375 154.146011 135692.765625 154.158798 2929471.5 166.430328 82822.132812 170.222183 48648.628906 172.132584 64927.5625 172.169662 155792.25 174.075577 303852.0 184.047455 43648.007812 184.060165 1475208.75 200.1642 6244877.5 200.183334 129913.632812 202.070694 1233584.75 203.055664 239024.140625 204.067505 53689.441406 218.174744 1289734.5 220.064224 102474.625 220.081146 8460618.0 272.187042 85885.171875 301.013611 61744.625 316.405945 58687.316406 318.190491 29241424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350463 PEPMASS=318.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Heptanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO6/c1-3-4-5-6-11(2)16-12(15(20)21)9-10-22-14(19)8-7-13(17)18/h11-12,16H,3-10H2,1-2H3,(H,17,18)(H,20,21)/t11?,12-/m0/s1 INCHIAUX=NBCQBNXQJWNESK-KIYNQFGBSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350463 SCANS=7436 55.019119 2478.044434 56.015671 2182.93335 56.047619 2433.8125 56.050369 69473.882812 56.46595 2320.900391 57.0681 4632.158691 57.070782 64770.78125 58.065929 2972.360107 61.795139 2239.406738 74.024261 15853.019531 74.054626 3220.212158 74.060753 177241.953125 79.5466 3060.819092 80.489723 2479.067871 81.635078 2878.174072 81.918167 2955.996338 82.741653 2511.895508 84.045097 10962.884766 85.028938 3897.563721 89.332397 2400.336426 91.054878 5675.597656 95.060608 3014.54126 98.093918 2974.463623 101.023743 37283.578125 102.055321 900471.6875 105.070213 7912.645508 112.087303 3043.98291 119.034248 2869.435303 120.058861 6503.303223 120.065651 462034.65625 122.096977 3964.324707 126.054993 14879.53418 128.143372 5694.501465 129.069839 3120.563965 138.054703 7709.808105 154.15892 132775.296875 172.13324 3852.729492 172.169525 6667.105957 174.076004 23522.818359 184.060333 78666.765625 200.164276 291930.46875 200.183487 6733.485352 202.070724 59573.945312 202.088654 4397.153809 203.054321 9074.34082 218.174881 61190.765625 220.064148 5339.556641 220.081284 442463.84375 220.20578 37482.734375 272.186584 6127.696289 272.240356 15109.761719 318.112854 9793.293945 318.190704 1454523.5 318.250214 25804.605469 318.269501 5530.07666 END IONS BEGIN IONS TITLE=CCMSLIB00016350464 PEPMASS=220.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccccc1 INCHI=InChI=1S/C15H25N/c1-3-4-6-9-14(2)16-13-12-15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,3-4,6,9,12-13H2,1-2H3 INCHIAUX=VUOGXHDQECBFGR-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350464 SCANS=7437 50.353081 893951.1875 50.702541 735982.3125 51.51265 720665.75 55.050709 2309789.25 57.070751 34733812.0 57.073551 1702997.25 59.755409 857937.3125 60.846561 877423.3125 61.925911 772969.4375 68.928658 862756.25 69.890953 747255.6875 77.0392 901286.8125 79.054832 1765210.25 92.551613 4474310.0 100.045967 1031787.0 103.054649 1198520.75 105.051422 1387740.625 105.05571 2941679.25 105.070221 530246208.0 105.081444 2935944.25 105.08493 3976496.75 105.097679 1141577.5 107.093727 908586.5625 120.072037 879985.5 120.081032 1496577.0 122.096527 174729312.0 125.882713 924714.4375 128.143433 2177831.25 143.480301 1154737.0 146.096436 1209611.125 171.453201 926940.6875 203.180054 6064900.5 220.161072 4860800.5 220.205734 897361536.0 220.240051 4802041.0 220.250641 6836727.5 220.288666 1373010.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350465 PEPMASS=220.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccccc1 INCHI=InChI=1S/C15H25N/c1-3-4-6-9-14(2)16-13-12-15-10-7-5-8-11-15/h5,7-8,10-11,14,16H,3-4,6,9,12-13H2,1-2H3 INCHIAUX=VUOGXHDQECBFGR-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350465 SCANS=7438 55.050819 553115.125 57.068562 369319.4375 57.07074 12345991.0 57.073528 509607.0 77.039093 554822.5625 85.520126 342233.4375 92.552856 1197722.375 103.054657 683034.9375 105.055687 1254009.5 105.070213 183165488.0 105.081573 964171.0 105.084442 1027936.6875 119.085693 413044.375 120.081192 918480.25 122.096527 57870868.0 128.143433 658132.6875 136.68927 364547.71875 146.096237 587032.875 157.911804 386720.84375 184.340759 406148.75 203.179199 2267375.5 220.160995 1879186.25 220.205734 287204832.0 220.240189 1404613.625 220.250519 1778922.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350466 PEPMASS=275.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C17H26N2O/c1-3-4-5-6-13(2)18-10-9-14-12-19-17-8-7-15(20)11-16(14)17/h7-8,11-13,18-20H,3-6,9-10H2,1-2H3 INCHIAUX=MKYCZDFOGAOAAD-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350466 SCANS=7439 57.070751 189680.640625 58.06599 1454155.75 62.28973 51623.160156 80.124527 47192.753906 80.486954 45602.230469 81.654541 51069.375 92.502197 50629.1875 92.552544 160554.921875 98.430946 50827.109375 115.055038 84095.21875 116.143578 96914.640625 128.143402 15021875.0 132.080582 458908.9375 134.059891 538595.4375 142.06575 64205.578125 142.159286 83849.28125 147.084854 56310.453125 148.064316 108956.023438 148.075577 1416826.5 160.047821 349181.4375 160.054199 290725.5625 160.075516 55277872.0 160.103348 345252.21875 254.899384 61252.199219 258.187103 82099.921875 275.211426 11166316.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350467 PEPMASS=275.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Heptanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C17H26N2O/c1-3-4-5-6-13(2)18-10-9-14-12-19-17-8-7-15(20)11-16(14)17/h7-8,11-13,18-20H,3-6,9-10H2,1-2H3 INCHIAUX=MKYCZDFOGAOAAD-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350467 SCANS=7440 50.700611 254591.46875 57.070641 2011258.0 58.063049 466205.25 58.065979 15317903.0 58.068699 244779.125 60.291962 283459.0 67.042526 302026.59375 71.411957 311319.375 92.552917 742384.0625 115.054283 1255972.375 116.143463 1211510.75 117.057671 366058.375 117.888344 381813.09375 128.143387 159220256.0 128.163025 1286141.25 132.080734 3837964.0 133.06459 792716.875 134.059814 5435500.5 142.065033 608042.25 142.158386 743249.4375 148.075485 12763150.0 159.067993 524001.4375 160.047745 3269350.0 160.053833 2440757.5 160.075516 535490240.0 160.097305 3412346.25 160.103149 3703290.5 160.118225 556319.5625 160.126709 675069.5625 275.211395 120053648.0 275.273163 946807.8125 287.212494 390817.0625 290.618988 369536.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016350468 PEPMASS=224.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C9H21NO3S/c1-3-4-5-6-9(2)10-7-8-14(11,12)13/h9-10H,3-8H2,1-2H3,(H,11,12,13) INCHIAUX=BJKVSOBNIZPDIZ-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350468 SCANS=7441 56.03196 31581.611328 57.070721 2452429.0 59.67334 10611.132812 64.966667 10170.005859 64.970123 12246.675781 80.964973 38980.148438 83.061058 17519.267578 87.133453 11993.516602 92.552063 61985.726562 108.01162 2948720.75 108.994904 26186.427734 125.338814 39153.421875 125.979797 23164.050781 125.991371 52960.023438 125.996902 97239.992188 126.002701 267708.25 126.006737 263138.28125 126.021973 40540404.0 126.036972 176030.203125 126.041382 269859.6875 126.046867 97123.132812 126.058693 52264.414062 126.710533 44204.402344 137.059647 30549.349609 138.102524 18768.853516 144.032272 19090.640625 167.048172 37874.074219 206.166534 25121.269531 224.08522 71213.867188 224.131149 13282265.0 224.166367 77933.546875 224.176453 77276.359375 224.212204 58793.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016350469 PEPMASS=259.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H26N2/c1-3-4-5-8-14(2)18-12-11-15-13-19-17-10-7-6-9-16(15)17/h6-7,9-10,13-14,18-19H,3-5,8,11-12H2,1-2H3 INCHIAUX=AYOBMXOQFYYRGA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350469 SCANS=7442 57.070702 407537.1875 58.062962 117640.023438 58.065971 2816963.25 58.068439 46725.164062 59.076778 45357.097656 59.11396 52249.703125 92.550133 128967.796875 115.054031 61713.515625 116.143356 288663.375 117.07 227404.390625 118.065193 645286.4375 121.398018 56188.449219 128.143387 30254328.0 128.163162 222368.703125 132.080612 1424978.5 132.090134 94165.8125 142.158951 112969.21875 143.073273 133907.953125 144.030319 71154.929688 144.050339 204512.90625 144.057266 431284.5625 144.062271 378039.53125 144.080658 64548340.0 144.09964 288974.84375 144.104492 452282.65625 242.189529 102999.359375 245.871796 58198.789062 259.216522 18564936.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350470 PEPMASS=259.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H26N2/c1-3-4-5-8-14(2)18-12-11-15-13-19-17-10-7-6-9-16(15)17/h6-7,9-10,13-14,18-19H,3-5,8,11-12H2,1-2H3 INCHIAUX=AYOBMXOQFYYRGA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:4749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350470 SCANS=7443 50.696869 1345.480957 51.24316 1816.186279 51.53104 1547.547852 54.33923 1649.246338 58.065891 4549.733398 75.923569 1730.505249 80.452606 1670.583374 83.505768 1872.933716 84.670631 1920.872559 92.551323 6856.183105 98.096733 14639.251953 98.718689 1910.434937 128.143295 69817.90625 132.256607 2250.067871 144.068604 2945.69458 144.080612 125064.226562 145.750717 1842.046753 158.179337 2096.143311 160.076462 2172.248779 161.037643 10324.727539 162.091522 8737.066406 174.090988 68649.125 181.263474 1873.416504 232.822052 2004.266724 236.693405 1895.563232 259.148132 9824.478516 259.180878 11577.80957 259.217072 31422.199219 259.242371 2406.178711 259.277283 2282.676758 END IONS BEGIN IONS TITLE=CCMSLIB00016350471 PEPMASS=259.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H26N2/c1-3-4-5-8-14(2)18-12-11-15-13-19-17-10-7-6-9-16(15)17/h6-7,9-10,13-14,18-19H,3-5,8,11-12H2,1-2H3 INCHIAUX=AYOBMXOQFYYRGA-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350471 SCANS=7444 54.171021 36842.164062 56.928059 38429.144531 57.07077 131570.59375 58.065979 1357074.375 92.55246 73341.398438 98.096703 185633.03125 102.438271 40106.863281 115.054222 62358.527344 116.143692 120660.695312 117.069771 84685.726562 118.065331 360721.5625 121.870178 42870.863281 122.723923 52155.988281 127.954376 42065.1875 128.143417 13804643.0 132.080704 600183.5 142.158936 68845.523438 143.073303 119254.90625 143.162323 50967.125 144.057205 192485.078125 144.061996 165402.796875 144.080688 30119284.0 144.099609 156029.828125 144.104156 222018.640625 162.091309 99230.046875 174.091324 771950.6875 259.183838 237961.359375 259.216614 8402085.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350472 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-13(2)16-12-11-14-7-9-15(17)10-8-14/h7-10,13,16-17H,3-6,11-12H2,1-2H3 INCHIAUX=WHEGCNUFUDZCSI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350472 SCANS=7445 55.018581 4509.061523 57.068062 7457.220703 57.07074 90667.359375 57.07357 5870.117188 59.049252 8163.480957 59.192749 4243.998535 60.81197 4512.474609 61.787849 4567.805176 64.522377 5356.415039 65.694199 5364.296875 67.79261 4296.884766 75.465286 4737.231934 90.037773 10564.079102 91.054909 17643.070312 92.033447 61997.042969 92.55291 29019.482422 93.070259 40326.429688 95.049377 8482.523438 103.054398 18117.275391 105.070374 8852.125977 116.135262 11483.083008 116.143547 316099.25 118.458923 5434.123535 120.028 24396.695312 120.08065 5134.641602 121.026062 6220.849609 121.046654 25982.75 121.050652 22950.730469 121.064873 4537144.0 121.083023 32509.636719 121.708443 6258.69043 136.075439 15027.750977 138.038025 52321.621094 138.046951 6943.380859 138.091171 151458.21875 138.10173 9774.910156 144.693436 5049.503906 151.693588 5281.426758 174.090836 20339.576172 190.142532 8530.905273 219.174149 39148.886719 223.765213 5281.473633 236.150818 75384.09375 236.200394 3322560.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350473 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-13(2)16-12-11-14-7-9-15(17)10-8-14/h7-10,13,16-17H,3-6,11-12H2,1-2H3 INCHIAUX=WHEGCNUFUDZCSI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350473 SCANS=7446 51.88097 28002.646484 53.547211 23227.134766 56.226059 19864.597656 57.07077 364987.21875 59.049278 38570.433594 73.424149 29687.371094 91.054626 70280.015625 92.548866 85336.46875 92.555099 59862.226562 93.070259 193490.921875 103.054398 69904.765625 116.135262 55083.105469 116.14357 1364046.125 121.046623 127707.484375 121.050888 82689.320312 121.064919 18672500.0 121.082741 116411.296875 138.091156 596969.5 138.94632 23922.65625 191.273361 32282.291016 219.173859 148437.375 236.150375 135146.609375 236.200577 15620364.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350474 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-13(2)16-12-11-14-7-9-15(17)10-8-14/h7-10,13,16-17H,3-6,11-12H2,1-2H3 INCHIAUX=WHEGCNUFUDZCSI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:4748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350474 SCANS=7447 51.46085 1494.35083 55.05505 4084.817627 57.070759 19495.802734 59.749989 1531.000854 60.530529 1635.362671 62.833279 1666.700562 69.070374 2276.416016 79.67997 1677.908813 83.06089 3633.842773 91.054764 4255.001465 92.549637 5508.212402 93.070396 10944.321289 95.060722 3559.147217 103.054512 6394.253906 105.069893 7808.208008 116.143539 18361.240234 119.860497 1989.270996 120.080803 2333.249268 121.064842 642929.6875 121.082863 3112.715576 133.369934 1965.29126 138.091049 5267.736328 139.660141 2015.088379 140.037369 30035.382812 140.143265 3644.466309 151.075302 5170.383301 152.037567 22705.339844 155.974228 6114.07373 171.989883 2323.417969 173.984299 9528.424805 174.091141 7606.12207 189.880585 3023.830566 190.1595 3884.772705 212.89653 4226.464355 219.174454 3710.355225 236.130066 17366.832031 236.165268 14926.952148 236.199203 47699.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016350475 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Heptanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-13(2)16-12-11-14-7-9-15(17)10-8-14/h7-10,13,16-17H,3-6,11-12H2,1-2H3 INCHIAUX=WHEGCNUFUDZCSI-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch2_P2_E2.mzML:scan:4819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350475 SCANS=7448 52.36618 1645.617065 57.070518 1904.874756 58.40897 1582.045044 63.319302 1483.623901 75.383324 2325.16748 92.54953 4066.78125 92.554893 3673.445557 105.070107 2971.781738 116.143593 12018.072266 117.951813 1717.582397 121.064903 153833.75 121.072807 2478.819336 121.077652 2891.946533 133.394699 1959.101807 138.090836 4345.74707 140.037216 6141.302246 151.07486 2811.948975 152.036942 5184.463867 152.752396 1848.668579 155.974213 8852.413086 173.984329 13214.628906 236.130707 23237.484375 236.165588 15005.499023 236.199875 90395.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016350476 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C9H13NO4/c1-6(9(12)13)10-4-7-2-3-8(5-11)14-7/h2-3,6,10-11H,4-5H2,1H3,(H,12,13) INCHIAUX=NHZJZWUBUNDMBP-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350476 SCANS=7449 53.03968 3778.218262 55.055119 55067.398438 57.07077 9469.212891 65.039337 21366.054688 69.034286 37132.320312 69.070663 120376.890625 69.074463 4009.054688 72.838287 4054.579834 73.374496 3842.0 76.039993 23337.929688 81.034073 4022.754395 83.049767 647457.5 83.086143 23784.712891 87.195213 3743.282471 88.039917 9650.319336 90.055397 22602.318359 92.548302 12758.740234 92.554832 13107.836914 95.04982 6174.79541 103.453346 3885.569824 105.157753 3888.892822 109.052399 45970.1875 111.028259 24288.976562 111.031929 21421.388672 111.044357 4290392.5 111.060379 29374.835938 123.116997 4952.897949 125.132347 5822.727539 136.075378 9371.681641 136.122528 3951.202637 154.159012 33092.160156 159.157227 6409.616699 179.326111 4404.559082 182.08165 10675.25293 200.080933 7315.919922 200.126846 21371.048828 200.164139 177761.96875 200.198639 8424.757812 200.236969 96636.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016350477 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C9H13NO4/c1-6(9(12)13)10-4-7-2-3-8(5-11)14-7/h2-3,6,10-11H,4-5H2,1H3,(H,12,13) INCHIAUX=NHZJZWUBUNDMBP-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350477 SCANS=7450 50.25705 40272.183594 53.039478 107785.507812 53.041821 47198.386719 55.018631 77132.390625 55.052559 99134.875 55.055111 1410369.0 55.057789 58411.5 65.039322 460336.40625 67.054947 83974.007812 69.034248 804128.625 75.825844 52929.9375 83.049782 17369984.0 90.055496 628371.6875 90.977074 173648.03125 91.009247 52513.316406 92.275711 53780.5 92.547783 121192.054688 92.554024 258910.65625 93.033958 164549.4375 109.052544 1224527.0 111.01442 93815.265625 111.028183 655363.4375 111.031921 469548.40625 111.04438 103401728.0 111.060387 673881.3125 111.079048 107808.351562 136.075882 216128.9375 182.081223 223046.40625 188.136963 58744.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016350478 PEPMASS=222.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C9H13NO4/c1-6(9(12)13)10-4-7-2-3-8(5-11)14-7/h2-3,6,10-11H,4-5H2,1H3,(H,12,13) INCHIAUX=NHZJZWUBUNDMBP-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350478 SCANS=7451 60.14027 60980.105469 71.982697 216194.9375 73.34346 72198.210938 83.049843 991040.4375 84.055542 75467.210938 86.015343 294556.5625 90.363792 81560.179688 90.97715 469576.78125 92.549347 261302.453125 94.478043 75297.695312 111.044388 9651322.0 112.037209 29196446.0 112.053291 184416.515625 112.057793 97905.09375 117.030922 161749.25 124.037079 1974956.5 129.061264 73575.726562 130.047119 118548.585938 133.026047 832038.3125 134.613632 76428.328125 150.052612 1991884.375 157.083618 76705.195312 178.083878 305030.59375 192.81662 67581.632812 198.28241 73659.578125 204.06337 534632.6875 222.029129 176396.84375 222.073517 32235158.0 224.311462 73858.1875 227.487518 67323.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350479 PEPMASS=285.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H20N4O4/c13-12(14)15-5-1-2-10(11(18)19)16-6-8-3-4-9(7-17)20-8/h3-4,10,16-17H,1-2,5-7H2,(H,18,19)(H4,13,14,15) INCHIAUX=CYPXTYPOAVIYIM-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350479 SCANS=7452 51.798309 33682.367188 52.00602 37728.390625 54.605129 37666.296875 55.055161 105513.539062 60.056469 1234133.5 67.34845 37317.117188 70.062073 70994.859375 70.065872 1277039.375 72.081459 183864.984375 83.044777 67575.632812 83.049744 1485410.875 84.081596 76456.09375 87.079582 195191.078125 90.522827 54805.320312 92.553543 143388.296875 95.049538 72175.984375 97.076439 153868.9375 110.060364 872598.6875 111.044327 13567335.0 111.060204 75157.101562 112.087189 824655.9375 114.102814 1469985.5 115.087143 61519.25 116.070847 2382958.5 130.087952 87286.3125 130.097488 1358129.75 131.129044 162407.15625 133.096878 106027.484375 135.983383 48141.898438 143.128815 106529.734375 152.081833 471319.46875 154.024063 42574.683594 157.108322 537505.625 158.092346 2050213.625 158.105637 76184.234375 159.466537 42642.96875 164.106842 4866367.0 170.091827 98838.6875 174.110977 912975.3125 175.087036 157843.40625 175.118805 24320984.0 175.150116 190027.375 175.159454 60878.527344 182.117828 49972.0625 204.966309 47981.875 206.128845 425283.3125 207.113052 190407.921875 208.097473 246873.921875 222.123764 155019.078125 223.155121 748333.1875 226.106293 165915.0625 249.133499 69750.703125 250.118439 376822.65625 255.144226 75399.085938 267.118011 73857.101562 267.14502 964238.1875 268.128723 58758.683594 285.155304 17389634.0 285.220062 130442.101562 286.814056 54148.929688 292.830658 64227.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016350480 PEPMASS=307.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H20N4O4/c13-12(14)15-5-1-2-10(11(18)19)16-6-8-3-4-9(7-17)20-8/h3-4,10,16-17H,1-2,5-7H2,(H,18,19)(H4,13,14,15) INCHIAUX=CYPXTYPOAVIYIM-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350480 SCANS=7453 58.4025 15505.276367 58.903999 15485.759766 61.77536 22291.205078 69.033691 18463.28125 76.782852 15216.217773 79.717369 16141.924805 82.037933 24291.273438 83.049713 155287.234375 84.309822 15688.731445 92.047302 53998.144531 92.550751 75601.851562 111.044296 1003515.0625 117.031616 25616.158203 134.068161 22579.373047 135.052414 34641.769531 136.036636 223495.546875 137.068436 631825.125 138.052368 1435245.75 138.067795 26588.800781 150.052277 156263.5 151.095108 32777.902344 155.07872 67366.296875 162.063522 1274815.75 163.047394 62865.210938 165.11055 19545.326172 175.046951 19914.248047 178.057663 47045.433594 178.082458 217747.65625 179.090088 3066518.75 180.074066 2672786.25 187.307877 17234.357422 195.084564 20735.597656 196.092407 44130.886719 197.100693 2262667.25 203.115082 117857.234375 216.381821 16598.392578 220.095551 22785.513672 220.997131 19206.837891 221.022781 18447.953125 228.11058 33215.160156 229.094681 41314.699219 230.078751 64173.964844 233.136292 38139.246094 234.968094 18622.423828 245.137115 292241.96875 246.121552 21120.558594 247.104919 8592157.0 247.156876 60437.847656 248.088882 1839628.625 263.1474 111627.921875 265.115662 106679.0 271.114227 22325.464844 272.099792 58219.617188 276.606628 20421.796875 289.126587 6432973.0 290.110535 559270.1875 307.137054 5169669.0 324.68985 23385.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016350481 PEPMASS=285.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccc(CO)o1 INCHI=InChI=1S/C12H20N4O4/c13-10(11(18)19)2-1-5-15-12(14)16-6-8-3-4-9(7-17)20-8/h3-4,10,17H,1-2,5-7,13H2,(H,18,19)(H3,14,15,16) INCHIAUX=YSUOUBWVFYXKOT-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350481 SCANS=7454 51.798309 33682.367188 52.00602 37728.390625 54.605129 37666.296875 55.055161 105513.539062 60.056469 1234133.5 67.34845 37317.117188 70.062073 70994.859375 70.065872 1277039.375 72.081459 183864.984375 83.044777 67575.632812 83.049744 1485410.875 84.081596 76456.09375 87.079582 195191.078125 90.522827 54805.320312 92.553543 143388.296875 95.049538 72175.984375 97.076439 153868.9375 110.060364 872598.6875 111.044327 13567335.0 111.060204 75157.101562 112.087189 824655.9375 114.102814 1469985.5 115.087143 61519.25 116.070847 2382958.5 130.087952 87286.3125 130.097488 1358129.75 131.129044 162407.15625 133.096878 106027.484375 135.983383 48141.898438 143.128815 106529.734375 152.081833 471319.46875 154.024063 42574.683594 157.108322 537505.625 158.092346 2050213.625 158.105637 76184.234375 159.466537 42642.96875 164.106842 4866367.0 170.091827 98838.6875 174.110977 912975.3125 175.087036 157843.40625 175.118805 24320984.0 175.150116 190027.375 175.159454 60878.527344 182.117828 49972.0625 204.966309 47981.875 206.128845 425283.3125 207.113052 190407.921875 208.097473 246873.921875 222.123764 155019.078125 223.155121 748333.1875 226.106293 165915.0625 249.133499 69750.703125 250.118439 376822.65625 255.144226 75399.085938 267.118011 73857.101562 267.14502 964238.1875 268.128723 58758.683594 285.155304 17389634.0 285.220062 130442.101562 286.814056 54148.929688 292.830658 64227.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016350482 PEPMASS=307.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccc(CO)o1 INCHI=InChI=1S/C12H20N4O4/c13-10(11(18)19)2-1-5-15-12(14)16-6-8-3-4-9(7-17)20-8/h3-4,10,17H,1-2,5-7,13H2,(H,18,19)(H3,14,15,16) INCHIAUX=YSUOUBWVFYXKOT-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350482 SCANS=7455 58.4025 15505.276367 58.903999 15485.759766 61.77536 22291.205078 69.033691 18463.28125 76.782852 15216.217773 79.717369 16141.924805 82.037933 24291.273438 83.049713 155287.234375 84.309822 15688.731445 92.047302 53998.144531 92.550751 75601.851562 111.044296 1003515.0625 117.031616 25616.158203 134.068161 22579.373047 135.052414 34641.769531 136.036636 223495.546875 137.068436 631825.125 138.052368 1435245.75 138.067795 26588.800781 150.052277 156263.5 151.095108 32777.902344 155.07872 67366.296875 162.063522 1274815.75 163.047394 62865.210938 165.11055 19545.326172 175.046951 19914.248047 178.057663 47045.433594 178.082458 217747.65625 179.090088 3066518.75 180.074066 2672786.25 187.307877 17234.357422 195.084564 20735.597656 196.092407 44130.886719 197.100693 2262667.25 203.115082 117857.234375 216.381821 16598.392578 220.095551 22785.513672 220.997131 19206.837891 221.022781 18447.953125 228.11058 33215.160156 229.094681 41314.699219 230.078751 64173.964844 233.136292 38139.246094 234.968094 18622.423828 245.137115 292241.96875 246.121552 21120.558594 247.104919 8592157.0 247.156876 60437.847656 248.088882 1839628.625 263.1474 111627.921875 265.115662 106679.0 271.114227 22325.464844 272.099792 58219.617188 276.606628 20421.796875 289.126587 6432973.0 290.110535 559270.1875 307.137054 5169669.0 324.68985 23385.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016350483 PEPMASS=243.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H14N2O5/c11-9(14)3-8(10(15)16)12-4-6-1-2-7(5-13)17-6/h1-2,8,12-13H,3-5H2,(H2,11,14)(H,15,16) INCHIAUX=CMPBDWQJLPSHBQ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350483 SCANS=7456 55.05505 191273.09375 59.06052 27692.25 59.625381 28856.224609 65.03933 90359.976562 69.034126 108489.726562 70.029663 30747.851562 70.306839 26577.216797 74.024399 57271.164062 75.458519 26576.166016 83.049751 2989392.5 83.053749 39032.675781 83.055038 38512.757812 87.055847 1053704.0 88.040001 49783.492188 92.55304 84653.9375 106.350327 32579.464844 109.052437 267276.0 109.064789 48056.070312 110.060516 153785.203125 111.028313 147284.984375 111.031937 122947.53125 111.044327 26269404.0 111.060379 190097.53125 116.034416 130854.664062 120.044632 76782.335938 122.060089 404266.25 133.018311 29359.560547 133.06073 2747905.25 136.039444 33599.898438 136.075729 352295.75 145.061218 62510.496094 162.054688 152574.0 164.070679 172238.765625 166.049698 599294.5625 177.776062 25729.425781 179.081238 372149.625 180.065521 207529.734375 181.097824 60530.394531 207.076309 69340.75 208.040421 62769.792969 208.060318 1404000.0 225.063797 60446.289062 225.086609 1759535.5 243.096649 65237.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016350484 PEPMASS=265.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H14N2O5/c11-9(14)3-8(10(15)16)12-4-6-1-2-7(5-13)17-6/h1-2,8,12-13H,3-5H2,(H2,11,14)(H,15,16) INCHIAUX=CMPBDWQJLPSHBQ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350484 SCANS=7457 51.528889 46977.453125 59.390179 48846.503906 71.433296 55585.964844 74.607613 63956.550781 82.072693 61998.425781 83.049767 679330.625 92.54998 112311.257812 92.555069 74318.5 95.835617 59653.34375 109.038017 72756.976562 109.610588 65559.960938 110.021477 448226.375 110.027817 74316.789062 111.044296 5689895.0 112.827713 78767.125 120.989853 190445.140625 123.053177 178556.46875 134.03299 85158.804688 138.016022 5198696.5 139.023727 83001.476562 150.052536 901699.25 155.008804 84994.25 155.016556 230200.953125 155.042526 39313076.0 155.063019 178034.0625 155.068161 192903.171875 156.027908 74338.796875 162.052521 671555.3125 167.042526 283372.34375 176.067963 6811494.0 180.474197 73537.382812 188.031876 158606.78125 192.493591 74348.0 203.078751 2897319.75 206.041901 715245.375 220.937958 69144.203125 221.088959 493513.34375 230.040787 93133.28125 247.068405 646480.6875 248.052429 1647609.75 265.079071 26635552.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350485 PEPMASS=244.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H13NO6/c12-5-7-2-1-6(17-7)4-11-8(10(15)16)3-9(13)14/h1-2,8,11-12H,3-5H2,(H,13,14)(H,15,16) INCHIAUX=IELITLSMQCZIHV-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350485 SCANS=7458 55.055061 15340.754883 65.039436 5814.032715 69.034203 9193.452148 69.07061 3827.361084 74.024406 4443.385742 83.049744 253963.484375 88.039787 8970.360352 95.049637 4864.539062 109.05246 31661.640625 111.028503 13236.413086 111.031967 12090.109375 111.044327 2052788.125 111.06041 10609.350586 111.077477 2780.532959 116.034409 7974.238281 118.23806 2253.938232 134.018814 24390.263672 134.044891 31124.876953 135.022644 22505.175781 145.254517 2122.700928 148.426819 2608.512939 152.070892 2948.935303 158.095718 2712.333496 166.050415 5499.78418 176.065796 16138.323242 180.065094 8722.342773 198.076309 3138.9646 198.221375 10995.293945 203.102966 3457.401611 208.060623 10139.295898 226.047623 5225.736328 226.070969 15157.71582 244.055466 52748.246094 244.077148 2151.275391 244.082825 2296.391846 244.105316 98408.695312 244.124786 2524.420166 244.18898 5040.373535 244.227112 14748.884766 244.26442 5138.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350486 PEPMASS=244.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H13NO6/c12-5-7-2-1-6(17-7)4-11-8(10(15)16)3-9(13)14/h1-2,8,11-12H,3-5H2,(H,13,14)(H,15,16) INCHIAUX=IELITLSMQCZIHV-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350486 SCANS=7459 51.024071 1820.864136 51.227081 1786.362061 55.055111 17419.570312 56.17815 1780.685669 58.595989 2067.770264 65.039391 4264.769531 68.327927 2013.020264 69.034149 6717.940918 69.070648 6482.975098 70.06591 2452.521973 71.068642 1854.223267 83.049759 186956.953125 83.05365 2451.005859 83.054962 1545.506104 83.086052 2517.692383 84.053078 5588.848633 88.039886 7472.229492 92.549698 7376.018066 93.975883 1736.833496 95.049553 9380.845703 102.055328 2422.843018 109.05265 20442.972656 110.060333 4066.265381 111.028328 8734.328125 111.031921 6385.097656 111.044327 1465436.875 111.060532 9615.848633 111.358559 2231.094482 112.047668 94598.96875 115.086868 5137.869629 116.034416 8068.44043 116.070572 16862.789062 116.090446 2983.61084 117.07386 11034.00293 120.065239 3372.498291 133.097061 16121.50293 134.044952 25188.060547 134.060074 2192.378906 134.100571 13839.039062 166.049484 2303.782227 167.480148 2605.981689 173.131927 2385.569824 180.065628 7400.563965 198.076462 3044.279053 198.131592 2771.04834 198.184494 3049.46167 198.221512 16715.660156 208.060074 6177.245117 208.116287 8103.644043 209.099411 5219.101074 209.117615 2948.803711 216.179367 2269.560303 226.070602 10075.636719 226.126328 9140.708984 226.179245 3208.757568 227.199158 3185.927246 244.056351 7884.194336 244.11087 3383.868164 244.13826 15655.249023 244.189651 9001.46875 244.228302 22872.863281 244.263443 8785.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016350487 PEPMASS=266.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H13NO6/c12-5-7-2-1-6(17-7)4-11-8(10(15)16)3-9(13)14/h1-2,8,11-12H,3-5H2,(H,13,14)(H,15,16) INCHIAUX=IELITLSMQCZIHV-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350487 SCANS=7460 53.564301 16585.429688 55.055061 161306.515625 55.344501 18174.460938 60.105438 16147.101562 65.039322 66022.09375 66.514717 20476.175781 69.034142 62469.0625 71.033493 18222.203125 81.045563 30228.595703 82.053131 35921.152344 83.049744 2104361.25 83.053757 29217.076172 83.054962 42058.890625 83.060448 146265.859375 92.550194 43748.167969 93.045486 27767.189453 93.780182 20728.449219 95.049789 170200.421875 95.060799 472884.84375 102.938423 18098.501953 110.060783 226124.0625 110.071564 3575408.0 111.028236 112477.523438 111.031822 60999.867188 111.044312 18631840.0 111.060226 117868.554688 116.354897 19638.097656 122.06012 35466.976562 122.071457 76144.789062 124.086609 155570.171875 125.549133 25842.095703 128.720734 19990.349609 132.041519 34215.011719 133.026093 40139.574219 135.242096 23757.117188 138.999985 107933.265625 150.052444 103379.789062 154.744873 21731.613281 156.00032 67637.609375 156.026596 11845493.0 156.048996 84775.835938 156.05545 93421.773438 156.07663 16309898.0 156.097214 87173.023438 156.10347 92611.234375 161.020081 36304.09375 168.026947 134326.34375 168.076859 97586.820312 174.102661 66809.226562 175.086243 180315.5625 176.067307 66426.9375 176.118118 323523.3125 186.102264 194120.765625 199.526123 25110.695312 202.097656 39244.003906 204.063095 203928.171875 204.093781 57897.792969 204.112991 1412467.0 218.092346 31355.003906 220.10788 42439.304688 222.123352 76235.179688 230.091782 47764.070312 248.052673 105576.320312 248.102463 313439.78125 266.063171 5688097.5 266.112488 654884.8125 280.851746 26997.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016350488 PEPMASS=258.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H15NO6/c13-6-8-2-1-7(18-8)5-12-9(11(16)17)3-4-10(14)15/h1-2,9,12-13H,3-6H2,(H,14,15)(H,16,17) INCHIAUX=KQNGTYZMQVLHCO-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350488 SCANS=7461 51.023998 1938.3125 53.647888 1898.878174 55.055168 17814.996094 65.039436 6789.381836 67.613533 1957.698853 68.050056 4828.721191 69.034286 6635.867188 69.053673 2977.622314 69.070587 6653.042969 74.470551 2171.677002 76.906227 2129.71167 83.049782 219909.9375 83.086273 4289.105957 84.044983 6606.48291 84.052963 22336.810547 88.039871 11734.954102 91.717216 2787.685303 92.548103 6919.543945 92.554642 9694.197266 93.034309 3044.931885 93.887894 2345.651611 96.04512 2366.074951 96.199379 2538.910645 97.047836 2476.652344 100.076317 4215.203125 102.055382 50007.863281 102.061493 1979.160278 103.058693 4663.818359 108.044884 2647.458008 108.052139 2314.377441 109.028816 28731.064453 109.052528 40665.449219 110.031807 21163.355469 110.061111 3129.280518 111.044357 1670371.75 111.060577 12399.006836 112.047684 212363.203125 113.234573 2488.335205 116.070503 5539.621582 123.11702 7855.694824 128.061737 4115.859863 128.070694 60200.828125 130.050232 3345.854004 131.053421 3094.031494 131.078537 2329.323486 135.063095 4350.102539 136.039352 3206.319824 137.042496 4266.976074 141.127258 11079.362305 147.076477 27815.707031 148.042511 5127.516113 148.060455 63185.730469 148.079285 21184.689453 148.096344 5152.361816 149.079132 23477.529297 149.620972 2447.120117 151.094681 6645.842773 161.949448 2306.32373 163.059402 2522.816895 176.070587 18294.597656 177.057068 2944.823486 177.073868 118256.976562 180.065094 5664.399902 180.08519 5788.984375 194.081345 17603.476562 195.08461 76327.304688 212.106583 3632.641602 212.200989 16826.724609 212.238647 4699.269043 222.075836 45737.925781 223.033707 5888.697266 223.079239 1128854.625 223.11377 4799.474121 223.124802 10363.037109 224.693802 2956.433105 226.179855 31008.619141 240.106293 29923.369141 240.196671 4831.844727 258.077728 4749.324707 258.11322 4780.253906 258.169464 9821.47168 258.205383 105024.96875 258.2453 5802.012207 258.278687 7941.98584 END IONS BEGIN IONS TITLE=CCMSLIB00016350489 PEPMASS=258.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H15NO6/c13-6-8-2-1-7(18-8)5-12-9(11(16)17)3-4-10(14)15/h1-2,9,12-13H,3-6H2,(H,14,15)(H,16,17) INCHIAUX=KQNGTYZMQVLHCO-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350489 SCANS=7462 50.016319 16802.683594 55.055111 163349.609375 64.353943 16032.462891 65.039291 68499.515625 69.034088 82931.703125 71.413612 19063.779297 83.049767 2191502.75 83.053711 27569.789062 83.055107 29054.958984 84.0448 115629.898438 86.015373 56916.476562 92.549538 55689.4375 92.555557 43986.878906 102.055153 145186.4375 109.052559 294095.875 111.023582 48618.699219 111.028214 129835.726562 111.04435 20609156.0 111.060387 135914.28125 111.069077 30528.462891 112.048019 28391.441406 117.61335 19735.550781 128.070694 21322.558594 130.049973 354031.625 148.051056 18391.691406 148.060287 1377173.5 150.358002 18639.847656 156.905441 24799.310547 168.585037 17409.117188 180.065308 40378.472656 194.080963 28831.986328 222.075836 133256.0625 240.086685 288535.34375 258.097839 69215.265625 258.20636 52293.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016350490 PEPMASS=280.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H15NO6/c13-6-8-2-1-7(18-8)5-12-9(11(16)17)3-4-10(14)15/h1-2,9,12-13H,3-6H2,(H,14,15)(H,16,17) INCHIAUX=KQNGTYZMQVLHCO-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350490 SCANS=7463 52.476372 20380.753906 62.361729 22325.943359 68.752518 20810.439453 69.060097 21730.59375 83.049759 292027.0 87.189003 21721.849609 87.749382 23724.880859 90.08049 25396.802734 92.552231 83474.28125 109.026039 50350.722656 111.044327 2622783.75 111.055443 38762.957031 117.29599 21275.214844 121.025963 61814.324219 124.037292 50292.054688 124.087044 43321.585938 129.00444 27326.976562 132.04155 27517.976562 133.026001 58434.660156 138.052872 52211.746094 150.052246 101965.171875 152.031708 4276834.0 153.015747 46416.6875 164.031799 86408.257812 164.815262 23465.552734 170.042206 7465799.5 170.091263 153223.171875 182.041748 146667.8125 200.067749 97133.71875 218.078857 109980.507812 229.10318 25036.919922 244.057709 3351351.75 262.068268 6592898.0 280.078796 5307424.5 280.178467 32005.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016350491 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H16N2O5/c12-10(15)4-3-9(11(16)17)13-5-7-1-2-8(6-14)18-7/h1-2,9,13-14H,3-6H2,(H2,12,15)(H,16,17) INCHIAUX=ARPQHXYUVKLFIW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350491 SCANS=7464 50.84716 60901.242188 53.06815 54063.429688 55.055019 348863.0625 65.039383 155755.21875 68.050217 80329.03125 69.034126 181534.40625 83.049728 5170534.0 83.053612 95386.476562 84.044991 990728.1875 92.552689 172136.546875 94.237457 67128.164062 101.071289 653318.125 109.028687 543433.25 109.052307 102976.273438 110.060249 537524.8125 111.044296 46177124.0 111.060364 282500.78125 111.064629 123996.101562 114.055031 209557.359375 116.217934 73527.273438 121.064484 97005.195312 130.049866 7473206.5 147.076248 12204908.0 148.075211 386962.59375 150.09079 171979.046875 157.060623 1151520.25 176.070374 1043303.5 193.097137 147750.65625 194.081039 215068.015625 222.075729 7194091.0 239.102203 2552670.75 251.776489 71937.671875 257.113464 534011.75 278.943024 81209.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016350492 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H16N2O5/c12-10(15)4-3-9(11(16)17)13-5-7-1-2-8(6-14)18-7/h1-2,9,13-14H,3-6H2,(H2,12,15)(H,16,17) INCHIAUX=ARPQHXYUVKLFIW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350492 SCANS=7465 50.113239 16856.839844 55.517941 68294.023438 65.039597 24532.900391 66.725067 13775.366211 68.050117 124316.148438 80.235573 15082.035156 81.034309 19966.488281 83.04966 99368.601562 84.04496 244228.015625 85.02919 22764.230469 92.551598 87630.929688 93.033989 60310.945312 94.04232 41107.058594 95.049492 53234.195312 95.853104 15638.37793 96.044952 84753.046875 102.055489 34263.152344 105.070267 17443.914062 106.064812 23270.955078 108.044838 21711.480469 108.081146 26177.560547 109.028717 1127467.75 109.036484 31705.916016 109.052597 126718.585938 110.060257 166271.265625 111.04438 960252.5625 111.050613 14179.114258 112.039383 29976.613281 112.112556 22198.035156 113.023651 31216.326172 114.228531 17915.583984 120.044762 21477.242188 121.064903 119857.75 122.060783 23968.464844 130.050293 26711.064453 132.080627 31013.591797 133.064819 120235.09375 134.059738 122002.09375 136.07579 21341.679688 136.604294 17019.181641 144.797348 15078.332031 147.076355 106232.109375 148.075577 690094.25 148.08754 27395.214844 149.747818 16091.902344 150.054871 39348.546875 150.091263 207712.796875 152.070496 61564.503906 162.054443 35376.15625 166.086227 58850.5625 176.070496 3269319.5 179.069244 32491.177734 194.062897 23568.632812 194.081161 1337011.625 194.099243 32340.289062 220.474564 30244.626953 220.494919 28360.873047 221.968948 19869.740234 221.991867 36095.359375 222.030258 189840.125 222.040848 139219.09375 222.075897 28031024.0 222.120819 177354.5 222.171204 27966.949219 223.674286 30671.060547 223.692627 23446.828125 237.139374 15491.581055 239.102554 30757.511719 251.620728 15397.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016350493 PEPMASS=279.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H16N2O5/c12-10(15)4-3-9(11(16)17)13-5-7-1-2-8(6-14)18-7/h1-2,9,13-14H,3-6H2,(H2,12,15)(H,16,17) INCHIAUX=ARPQHXYUVKLFIW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350493 SCANS=7466 51.835789 68924.898438 58.672241 71785.84375 72.163223 81190.898438 81.019478 101700.164062 83.049873 601353.0625 92.55056 94779.929688 103.670593 81318.835938 111.044312 4793708.0 123.05323 100412.265625 124.037079 623581.0625 137.068146 266183.125 151.047653 21561758.0 152.031662 11223277.0 164.031723 147288.65625 169.058136 19208396.0 170.042267 217400.671875 181.057999 265974.8125 217.072693 112729.367188 217.094437 3674572.0 234.073502 156258.375 235.104446 382293.4375 243.073456 285256.65625 244.03598 78183.359375 244.057571 4722361.0 261.084167 27362864.0 261.141357 172972.296875 262.068146 9616937.0 279.094757 17007410.0 284.537537 84114.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016350494 PEPMASS=186.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccc(CO)o1 INCHI=InChI=1S/C8H11NO4/c10-5-7-2-1-6(13-7)3-9-4-8(11)12/h1-2,9-10H,3-5H2,(H,11,12) INCHIAUX=BEQQQMKCJPSMQI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350494 SCANS=7467 51.024052 4176.930176 55.018929 4223.956055 55.055099 85630.1875 62.165859 3731.788086 65.039467 32639.224609 69.03434 44639.5 76.040031 7027.310547 82.04229 6874.705566 83.039436 5388.634766 83.049767 1039956.8125 92.549591 9865.384766 93.034264 5886.62207 108.044319 4727.991211 109.052544 86639.3125 110.482918 8927.087891 111.01947 8606.074219 111.028183 35265.84375 111.031967 29141.056641 111.044373 5359486.0 111.06041 31974.6875 111.074364 5086.387695 111.077652 4977.74707 111.610283 5195.663574 122.060379 12366.102539 122.5495 4266.455078 124.517502 4823.794922 132.585587 4028.954834 138.055878 4121.719238 140.059586 5242.371094 168.06546 12353.217773 186.065109 10845.795898 186.148514 4702.280762 186.163834 5197.442383 186.221741 27228.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016350495 PEPMASS=208.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccc(CO)o1 INCHI=InChI=1S/C8H11NO4/c10-5-7-2-1-6(13-7)3-9-4-8(11)12/h1-2,9-10H,3-5H2,(H,11,12) INCHIAUX=BEQQQMKCJPSMQI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350495 SCANS=7468 54.3568 8560.363281 56.04187 7015.210938 56.618801 8059.022461 67.842773 8847.617188 70.554367 8435.65332 71.98275 85979.085938 76.393242 8156.571777 82.787453 8122.085938 83.049767 111987.820312 92.549896 31598.333984 95.0495 8659.631836 96.19519 8870.253906 98.021667 3167657.25 104.32618 9198.586914 110.021553 236906.484375 111.044319 1148890.25 116.032082 15227.758789 120.228073 9663.524414 127.981934 9224.78125 133.025925 261704.15625 146.057388 18570.853516 162.127762 14641.805664 164.068146 22273.457031 167.262253 8760.405273 190.047318 59521.261719 208.017181 22495.53125 208.057816 3630472.0 208.132736 12997.706055 END IONS BEGIN IONS TITLE=CCMSLIB00016350496 PEPMASS=285.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H20N2O5/c1-8(2)12(13(18)19)15-11(17)6-14-5-9-3-4-10(7-16)20-9/h3-4,8,12,14,16H,5-7H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=FBIHFFIQIHUULR-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350496 SCANS=7469 51.023861 13326.261719 52.03191 11136.833984 53.039539 18288.042969 55.018711 17089.210938 55.05254 19865.644531 55.055119 280820.3125 65.03936 102119.078125 65.698357 8056.374512 67.055038 24567.978516 69.034279 155349.96875 72.078308 7083.916992 72.081512 290303.75 72.085571 13555.382812 74.983597 9131.950195 80.050407 9358.9375 80.208946 8104.311523 81.034309 72786.84375 82.042229 20645.214844 83.039459 26668.865234 83.049767 3832596.5 84.081497 70650.390625 85.040337 34920.269531 92.548447 22798.373047 92.554527 20225.730469 93.034019 21353.0625 94.04213 9869.246094 94.065643 29515.216797 95.049606 144445.09375 100.076233 23975.373047 109.052483 138566.578125 110.060562 22427.902344 111.010742 19846.234375 111.014526 18258.011719 111.028137 152862.125 111.044373 24019288.0 111.056892 121645.570312 111.060333 139391.234375 111.065132 62924.375 111.091919 28676.703125 113.107353 36858.960938 118.086456 890643.75 122.060181 1869827.875 129.10228 1760338.25 130.064972 72015.445312 130.086304 103174.8125 139.086517 422135.625 141.102188 310865.96875 150.054794 206774.984375 157.097183 224906.703125 157.109436 17595.646484 158.081284 64035.152344 159.076111 10867.864258 164.106659 49981.59375 167.082184 12203.929688 168.065323 209235.375 169.097397 29700.433594 175.107544 1327375.5 185.075165 12681.518555 185.09201 324055.75 187.10762 322932.5 193.133362 38469.753906 205.955399 9546.005859 208.076248 11400.030273 208.730316 9945.228516 210.112076 28225.882812 221.12825 2191236.75 239.138763 21270.634766 255.133713 10231.115234 267.133698 3567646.5 268.096161 37239.445312 278.05722 11535.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016350497 PEPMASS=285.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H20N2O5/c1-8(2)12(13(18)19)15-11(17)6-14-5-9-3-4-10(7-16)20-9/h3-4,8,12,14,16H,5-7H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=FBIHFFIQIHUULR-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350497 SCANS=7470 52.338989 3052.446289 52.686001 2646.667969 55.05508 38248.050781 65.039436 10093.229492 67.526733 3273.440674 69.034271 12135.014648 72.081467 33823.898438 74.075737 3042.896973 77.081573 3287.602539 81.034241 6577.384277 83.049751 454699.40625 83.054939 6138.791016 84.081207 8588.205078 85.040283 7248.507812 92.550079 15549.541992 95.049759 20215.623047 100.075623 3741.033691 108.80291 3586.439209 109.02858 9005.099609 109.052643 15772.668945 111.028221 20520.597656 111.044327 3056346.5 111.060379 18092.023438 111.074127 4861.720215 111.092232 3876.030518 113.107697 5577.539062 118.079277 2349.173096 118.086441 101118.5625 118.094833 4690.125977 122.053032 3453.322754 122.060158 225787.640625 129.102219 195893.234375 130.086349 17820.050781 139.086472 47538.226562 141.102325 35327.910156 148.075928 3325.393311 150.054718 24882.572266 153.054199 7353.67334 154.05687 8596.724609 157.097122 27054.105469 158.081482 8811.912109 164.106369 6189.493652 168.064789 28596.849609 175.107529 179743.828125 175.123047 3982.083252 176.070358 22202.84375 181.957047 3567.099121 185.091736 35493.824219 187.1073 43341.261719 193.133514 6202.976074 194.081772 14571.042969 210.11203 4171.960449 221.128128 282392.34375 222.075775 301899.0625 222.107559 4966.641602 238.282944 3560.300781 239.138153 4451.786621 239.161072 5305.181152 267.133484 487368.96875 285.16748 10085.999023 285.216583 4333.987305 285.333282 5442.51123 286.03064 3493.009277 END IONS BEGIN IONS TITLE=CCMSLIB00016350498 PEPMASS=285.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C13H20N2O5/c1-8(2)12(13(18)19)15-11(17)6-14-5-9-3-4-10(7-16)20-9/h3-4,8,12,14,16H,5-7H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1 INCHIAUX=FBIHFFIQIHUULR-LBPRGKRZSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350498 SCANS=7471 55.018761 5058.496094 55.055111 62635.503906 64.382736 4088.740723 65.039307 24754.123047 66.005234 3886.482178 69.034317 35340.746094 72.081467 62055.695312 77.712143 6099.123535 83.049782 749900.625 84.081306 17199.947266 85.040329 7762.791016 86.130814 4420.575195 86.717079 4872.574219 92.550842 28054.164062 95.049477 38282.261719 98.095886 4270.507812 99.327911 4634.837402 109.052521 35073.78125 111.02813 30865.505859 111.044373 5340504.5 111.0569 29240.796875 111.060272 37087.140625 111.069153 7309.132324 111.078011 6778.450195 111.091988 5161.307617 113.107674 6104.876953 118.086456 173884.421875 121.182503 4674.032715 122.060211 406241.65625 127.734947 4657.237305 128.070755 10706.923828 129.10228 365646.46875 130.086334 26086.765625 132.298309 4639.338379 139.086517 84668.242188 140.088837 5129.057617 141.102158 63860.921875 150.05484 40856.953125 154.058075 4897.990234 157.097214 58889.851562 158.081009 14147.119141 162.950882 4501.770996 164.107056 7891.542969 168.065491 39286.964844 169.09668 9152.571289 175.107635 323058.40625 175.123047 9748.070312 185.092453 63518.699219 185.590622 5615.767578 187.107727 68234.390625 193.133743 6197.586914 210.112595 6366.120117 217.987762 5097.623047 221.12822 493312.125 239.137772 8132.504883 267.133698 835225.9375 274.052368 4648.246582 285.21936 5843.604492 285.256683 5637.202148 END IONS BEGIN IONS TITLE=CCMSLIB00016350499 PEPMASS=266.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccc(CO)o1 INCHI=InChI=1S/C12H15N3O4/c16-6-10-2-1-9(19-10)5-14-11(12(17)18)3-8-4-13-7-15-8/h1-2,4,7,11,14,16H,3,5-6H2,(H,13,15)(H,17,18) INCHIAUX=CJCOQHDFWWZWQU-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350499 SCANS=7472 55.055111 15006.745117 65.039413 4877.578613 69.034149 7678.164062 81.033928 3716.325684 81.045372 3834.974121 82.053284 4134.400391 83.049782 192162.78125 83.055054 4807.34375 83.060493 16149.976562 85.71228 2211.296875 89.035156 2358.947266 92.553032 4943.02002 95.049767 16166.282227 95.06089 35159.402344 106.955544 2696.53833 110.060806 17588.511719 110.071609 312809.375 111.044357 1504091.25 111.060516 8562.834961 111.064598 3546.606689 111.074287 2916.740234 122.060059 3195.986084 122.071449 9850.966797 124.087509 12876.68457 132.080521 2418.187012 154.084015 3621.50708 156.050339 7411.268066 156.076736 1447706.125 156.103378 8949.865234 156.174667 8020.165527 166.048447 2996.439453 168.076569 5926.009277 174.102798 7066.602051 175.086243 19830.976562 176.118317 25045.826172 182.560135 2295.376953 184.16954 4125.97168 186.102478 11946.391602 190.096909 3129.95459 202.097778 8782.234375 204.113144 112289.078125 204.128113 1967.516235 218.090836 3570.079346 220.107391 4508.668945 222.122574 3330.721436 248.102402 29540.570312 248.211273 5242.312988 266.024628 28280.984375 266.062561 6903.568359 266.112396 67529.640625 266.185333 5705.821289 266.221802 26555.646484 266.258453 23017.328125 266.283875 5975.169434 END IONS BEGIN IONS TITLE=CCMSLIB00016350500 PEPMASS=266.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccc(CO)o1 INCHI=InChI=1S/C12H15N3O4/c16-6-10-2-1-9(19-10)5-14-11(12(17)18)3-8-4-13-7-15-8/h1-2,4,7,11,14,16H,3,5-6H2,(H,13,15)(H,17,18) INCHIAUX=CJCOQHDFWWZWQU-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350500 SCANS=7473 55.055111 17985.146484 65.039192 5654.792969 66.653839 2570.830078 69.034317 7216.778809 81.045273 2879.055664 82.053551 2713.149414 83.049751 189059.484375 83.060547 11462.131836 85.399452 2121.325684 92.553223 3866.635742 94.62307 2457.310791 95.050056 16584.191406 95.060829 47897.1875 110.060799 20397.923828 110.071579 362337.84375 111.028351 8831.911133 111.031967 8765.50293 111.044327 1580992.25 111.06057 10279.960938 112.086998 2659.226562 122.071648 11910.036133 124.086723 16749.666016 131.060867 2889.98291 143.642426 2377.817627 146.390305 2569.030273 151.074844 3853.791992 156.050156 10930.070312 156.076691 1628350.875 156.103455 10170.691406 168.076813 6770.27832 173.059631 13179.297852 174.07869 3481.349609 174.102417 9438.608398 175.08667 23787.320312 176.118195 33838.003906 186.102188 25504.246094 190.096893 3903.41626 191.07045 14896.335938 202.097672 12083.500977 204.093582 4444.504883 204.113068 129801.03125 218.091431 4242.57959 220.10878 5823.826172 220.167801 6172.385742 222.123581 7656.797363 248.102615 36495.402344 266.11322 86714.34375 266.181091 8610.046875 266.218933 3885.976074 266.258667 5371.408203 266.282806 2961.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016350501 PEPMASS=266.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccc(CO)o1 INCHI=InChI=1S/C12H15N3O4/c16-6-10-2-1-9(19-10)5-14-11(12(17)18)3-8-4-13-7-15-8/h1-2,4,7,11,14,16H,3,5-6H2,(H,13,15)(H,17,18) INCHIAUX=CJCOQHDFWWZWQU-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350501 SCANS=7474 53.039669 8324.125 55.018829 9253.473633 55.055092 82577.21875 65.039383 38982.089844 66.24437 8032.762695 69.034264 48886.597656 72.081467 25175.185547 78.075737 8945.787109 81.045387 22932.507812 82.053322 20700.388672 82.065804 9646.797852 83.049721 1284944.625 83.06041 89875.601562 85.076576 83905.578125 91.623161 9304.134766 92.550407 60151.972656 93.034248 8817.889648 93.045067 26620.662109 94.065681 20028.818359 95.049744 139944.53125 95.06076 316248.90625 95.066772 17161.611328 107.060333 10124.788086 110.060783 127277.109375 110.071533 2233837.5 111.023666 32140.152344 111.028389 58503.003906 111.031914 81332.40625 111.044289 10321139.0 111.060516 64707.472656 111.068901 15093.705078 111.074142 13310.488281 112.087303 13371.501953 120.044083 12183.949219 122.060333 28288.908203 122.071472 66135.773438 124.087082 86520.015625 131.060791 10363.238281 148.085815 10977.095703 156.042801 26131.246094 156.05011 67092.9375 156.055908 88155.40625 156.07663 10532592.0 156.097549 25599.820312 156.103638 75446.484375 156.118286 18121.349609 156.148895 12595.074219 159.882294 11488.78125 160.087204 12580.104492 164.106171 15190.09668 166.060883 14481.107422 168.076309 53026.011719 169.075256 17227.919922 174.078537 10824.600586 174.102554 62262.15625 175.086533 96801.976562 176.117813 165906.84375 182.117554 40180.160156 184.001129 11707.953125 186.102112 117265.421875 187.084824 11553.058594 190.097839 28994.322266 202.097366 40800.863281 204.11293 907235.0 210.104752 9778.014648 218.092926 22324.257812 220.108398 42694.472656 222.122665 58374.914062 230.092941 29870.90625 248.102615 206241.453125 248.174683 12548.891602 266.088104 7341.683105 266.112946 437338.3125 266.185913 197936.9375 266.212067 19218.523438 266.283173 12341.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350502 PEPMASS=288.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccc(CO)o1 INCHI=InChI=1S/C12H15N3O4/c16-6-10-2-1-9(19-10)5-14-11(12(17)18)3-8-4-13-7-15-8/h1-2,4,7,11,14,16H,3,5-6H2,(H,13,15)(H,17,18) INCHIAUX=CJCOQHDFWWZWQU-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350502 SCANS=7475 51.10701 24491.421875 62.979851 34997.539062 62.98259 332536.75 66.162514 25355.900391 71.982597 46011.96875 72.0224 58350.019531 83.049751 176653.609375 92.552887 49211.292969 105.042511 43000.707031 111.044327 1194255.375 116.992569 132758.421875 117.031219 32989.796875 117.042427 174621.25 117.987022 37065.421875 132.002975 124858.585938 132.053223 778976.5625 132.06282 53161.710938 132.986984 41186.03125 133.037247 1459901.125 133.060822 106310.414062 134.068451 114722.53125 139.561859 29527.271484 144.236038 34232.550781 146.068878 250991.734375 150.052582 287366.25 160.047913 93706.898438 160.981949 1186184.125 161.032059 70241.226562 162.052002 41645.808594 177.050949 283137.4375 177.992813 32053.371094 177.997406 28208.017578 178.008652 876446.875 178.025864 188115.03125 178.033066 150503.125 178.058517 26503084.0 178.08461 143427.6875 178.090698 199382.546875 178.10936 48140.992188 178.992828 44042.613281 190.058655 229245.578125 198.049973 690055.0625 199.083817 30345.513672 201.01326 45144.378906 206.041138 41606.40625 210.014648 37640.957031 214.095566 94844.476562 226.045517 116574.09375 226.094818 1531073.875 228.023941 1354997.25 228.046417 44968.296875 242.040298 146146.828125 242.089767 66065.90625 243.074066 103284.929688 244.105408 418949.5625 252.023666 109065.140625 270.034637 651896.25 270.083221 342696.5625 288.047516 2937433.0 288.09494 20505616.0 288.148468 114142.265625 288.161591 151680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350503 PEPMASS=228.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1ccc(CO)o1 INCHI=InChI=1S/C10H13NO3S/c12-6-8-2-1-7(14-8)5-11-9-3-4-15-10(9)13/h1-2,9,11-12H,3-6H2/t9-/m0/s1 INCHIAUX=PTBINOOSIULARG-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350503 SCANS=7476 52.61097 27937.117188 55.018742 45869.976562 55.055111 768595.75 56.050529 34142.0625 59.79895 26967.060547 65.039322 272355.28125 67.054832 32746.503906 68.636887 28181.265625 69.034271 445646.9375 80.050049 73158.492188 82.042191 60796.453125 83.039482 45482.097656 83.049767 9371638.0 88.022217 105939.242188 90.037819 512815.34375 91.853897 37593.105469 92.550652 92744.28125 93.034042 43661.304688 95.049728 356676.09375 100.02211 190777.28125 102.037727 179682.390625 108.045067 52303.472656 109.052544 3848372.0 110.060547 84561.460938 111.008453 54617.402344 111.014771 64610.636719 111.028191 408437.65625 111.044357 59628580.0 111.060448 349324.46875 111.074707 50320.277344 111.077766 56405.335938 118.032333 579955.3125 127.021103 70274.664062 128.016479 125977.929688 129.005753 39215.570312 130.032211 72549.617188 135.068481 54222.808594 136.075836 96283.375 148.075729 37289.050781 155.051956 54067.035156 182.046524 63568.078125 182.063309 1467970.875 182.080002 34097.195312 200.073502 46878.308594 210.058182 2182129.5 210.074417 32765.027344 228.068588 55902.070312 228.195847 59170.8125 237.495422 33015.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016350504 PEPMASS=228.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1ccc(CO)o1 INCHI=InChI=1S/C10H13NO3S/c12-6-8-2-1-7(14-8)5-11-9-3-4-15-10(9)13/h1-2,9,11-12H,3-6H2/t9-/m0/s1 INCHIAUX=PTBINOOSIULARG-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350504 SCANS=7477 53.039619 5992.597656 55.018959 4414.279297 55.05513 83910.164062 65.039413 24208.8125 68.19146 3443.53833 68.789627 3346.539062 69.034317 40898.328125 74.266411 4373.965332 76.392448 4223.893555 83.049812 915319.5625 83.07663 4266.789551 88.0224 8685.975586 89.272003 4724.181152 90.037827 53837.394531 92.549973 12157.706055 94.893272 4729.961426 95.049843 34704.886719 95.620621 4168.388184 100.022003 15845.464844 102.037811 18532.134766 108.044937 9291.736328 109.052567 393552.25 110.060318 9028.016602 111.010597 5957.039551 111.02845 36026.980469 111.031914 30041.550781 111.044411 5948562.0 111.060692 36782.050781 111.06971 9824.477539 118.032204 52187.15625 127.021263 8889.134766 128.016205 11298.832031 130.032333 7780.130371 135.068329 7179.205566 136.075821 16302.301758 146.53685 4646.427734 182.046921 8375.642578 182.063416 146015.203125 182.190399 5175.758301 189.337601 4291.371094 210.058273 229257.890625 210.073929 2833.800049 221.384247 4520.487793 228.068497 8729.876953 228.195282 14871.292969 228.232208 5514.546875 228.26857 57358.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016350505 PEPMASS=228.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1ccc(CO)o1 INCHI=InChI=1S/C10H13NO3S/c12-6-8-2-1-7(14-8)5-11-9-3-4-15-10(9)13/h1-2,9,11-12H,3-6H2/t9-/m0/s1 INCHIAUX=PTBINOOSIULARG-VIFPVBQESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350505 SCANS=7478 51.024021 2691.991211 53.039501 2378.466797 54.613029 2008.915894 55.01878 3829.493164 55.052559 3516.502686 55.055119 53037.703125 56.050461 2524.802246 65.039391 21539.351562 69.034248 26702.552734 69.267899 2425.051025 69.795624 2268.644531 76.93705 2527.531494 80.05027 6347.797852 81.034409 3714.904541 82.042038 7312.780762 83.049782 701657.875 83.060013 4681.062012 88.022102 7246.618652 90.037804 36548.554688 92.551132 11828.492188 93.03437 4672.763672 95.049637 24274.257812 100.022171 13291.803711 102.037682 12924.573242 108.044739 6476.295898 109.052559 288224.0 110.06031 7929.268555 110.481613 2608.722656 111.014641 7006.50293 111.023666 13159.538086 111.028473 24095.822266 111.031868 30654.861328 111.044373 4488963.5 111.057137 18232.212891 111.060638 29627.744141 111.07856 6596.293945 118.032303 39921.90625 120.506378 2548.916748 127.021606 4477.202637 128.016846 7739.82666 130.032227 3472.960449 135.067978 9225.27832 136.075897 6657.98291 143.765411 2734.648438 153.054657 7259.65918 155.051773 3019.385254 182.046951 4705.834961 182.063293 105544.320312 182.190704 8252.751953 200.07254 4624.356934 210.058121 156151.4375 228.068176 5527.066895 228.101303 2921.933105 228.196274 13376.344727 228.268982 11421.295898 END IONS BEGIN IONS TITLE=CCMSLIB00016350506 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H19NO4/c1-3-8(2)11(12(15)16)13-6-9-4-5-10(7-14)17-9/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16)/t8-,11-/m0/s1 INCHIAUX=ALMLHKSHLNKDIY-KWQFWETISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350506 SCANS=7479 52.031658 23210.554688 55.055099 461835.96875 63.62315 24387.216797 64.340401 24156.515625 65.039413 144684.65625 69.034233 228941.71875 69.070763 146297.46875 72.081543 34934.605469 77.199249 21006.65625 83.049782 5915523.0 83.086304 54332.078125 86.097023 690812.125 90.037903 41127.394531 92.550568 76027.90625 92.556587 33931.546875 93.034027 27653.013672 95.049637 533602.125 102.037697 66653.210938 104.053093 85444.75 109.052513 490779.90625 110.060547 117946.851562 111.014328 39086.75 111.028313 270823.46875 111.031929 199947.546875 111.044357 42262288.0 111.060493 250175.25 111.065086 115386.148438 111.07373 49782.671875 112.047256 26170.902344 116.070763 108060.703125 118.032593 45061.488281 118.086281 45208.890625 132.047852 145669.109375 132.101852 875311.875 136.076004 27323.441406 148.042664 74394.0625 149.146484 30235.767578 153.054626 320121.0 160.043488 28724.994141 169.225983 24805.978516 178.12262 121498.453125 178.32019 26973.091797 179.068787 30101.630859 182.063278 195212.734375 189.424667 24820.435547 196.078247 41334.003906 196.205322 112713.539062 197.567139 22751.277344 206.77449 22292.484375 210.056808 41071.589844 214.088623 33020.183594 214.162384 229561.296875 224.073975 71371.140625 224.128006 160926.46875 234.154221 23727.28125 242.084183 448982.25 242.157837 186307.34375 242.211136 341383.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016350507 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H19NO4/c1-3-8(2)11(12(15)16)13-6-9-4-5-10(7-14)17-9/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16)/t8-,11-/m0/s1 INCHIAUX=ALMLHKSHLNKDIY-KWQFWETISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350507 SCANS=7480 53.77737 12236.691406 55.05508 201397.59375 55.455521 16131.53418 63.329159 13774.129883 65.039322 92561.554688 66.393333 12708.058594 69.034286 125769.195312 71.274857 12883.353516 82.042282 17033.615234 83.049782 3161677.5 86.097054 384516.5 92.554024 48841.867188 93.034142 26139.832031 95.049561 45125.632812 109.052467 270691.84375 110.060333 18268.773438 111.023643 59052.324219 111.02829 137372.828125 111.04438 24025440.0 111.060417 163967.046875 111.074112 32609.390625 125.659248 16388.650391 132.101883 520722.9375 133.031723 37631.890625 148.076218 21075.015625 176.071259 20659.457031 178.12207 67253.03125 196.078568 23743.960938 205.703522 15455.855469 214.163193 24052.681641 224.080811 31916.525391 224.127808 99037.882812 242.083542 99008.609375 242.157425 24787.398438 242.210571 60552.0 242.283676 67937.75 245.971344 15022.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016350508 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H19NO4/c1-3-8(2)11(12(15)16)13-6-9-4-5-10(7-14)17-9/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16)/t8-,11-/m0/s1 INCHIAUX=ALMLHKSHLNKDIY-KWQFWETISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350508 SCANS=7481 54.112499 2979.345215 55.018909 4651.800781 55.055069 32198.099609 56.050411 44309.496094 61.008339 4990.228516 61.00914 3279.617676 61.011478 130591.960938 65.039352 13215.751953 65.604607 2547.029541 69.034271 17617.839844 69.070663 21437.890625 72.08149 3466.275146 75.027107 11429.015625 79.907951 2912.132812 80.050056 18910.146484 82.042183 3810.649414 83.049767 415107.21875 83.085983 8644.34668 85.029099 18067.898438 86.097054 50651.460938 87.026863 70914.351562 87.055489 3523.011475 88.021896 7957.123047 88.039993 4384.231934 89.042503 17236.007812 91.041328 3275.050049 92.551987 9587.491211 95.049637 435688.125 98.023811 5071.103516 102.037628 7746.658203 102.055527 4270.304688 104.053253 266328.40625 104.058502 6054.763672 105.00087 10881.056641 105.037216 19188.845703 106.06514 5603.481445 108.044662 20664.394531 109.052551 964865.375 109.064667 14472.136719 110.060379 136042.8125 111.028267 20109.054688 111.044357 3235816.5 111.060417 21470.806641 115.050041 5232.914062 118.086739 3213.597656 120.080856 5528.741211 121.06501 12991.482422 122.060287 41711.253906 123.068138 6353.915039 125.132568 4294.475586 125.944107 3155.567139 130.064835 4101.805176 131.048325 3692.355469 132.077042 6683.572266 132.101913 64189.957031 133.031784 776453.25 134.027191 5957.359375 134.06012 10340.259766 135.06778 19169.277344 136.075668 30516.851562 141.03688 28764.173828 148.062866 4343.290039 148.075546 345939.6875 150.091354 15467.414062 153.054443 7788.687012 166.051392 3946.26123 166.086365 12186.852539 176.070328 35906.1875 178.122635 7794.943848 179.081665 4747.479492 180.101837 5344.624512 181.054626 3625.794189 194.081131 120267.453125 196.078979 704565.5625 196.205368 17233.046875 214.162018 16344.038086 224.073929 56338.4375 224.096466 6254.147461 224.104919 4311.551758 224.127975 13780.392578 242.084213 1180111.875 242.155762 14946.332031 242.211349 38129.289062 242.283569 50706.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016350509 PEPMASS=264.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H19NO4/c1-3-8(2)11(12(15)16)13-6-9-4-5-10(7-14)17-9/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16)/t8-,11-/m0/s1 INCHIAUX=ALMLHKSHLNKDIY-KWQFWETISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350509 SCANS=7482 53.045929 1809.310547 58.194431 1678.127075 63.039021 2101.459229 67.054909 4304.732422 68.682167 1836.171387 71.233238 2101.843018 81.070267 2752.684326 83.04982 23033.199219 83.060928 2072.068848 91.442131 2277.03833 92.552116 17140.595703 95.060699 5656.354492 95.085678 3681.960205 95.489273 2242.407227 100.262199 1985.68396 109.028938 4049.347656 110.071693 2556.227051 111.044327 161954.0625 111.050911 2309.83667 113.050331 2267.818604 117.031097 3452.943359 121.064346 3664.459473 122.060257 3231.762451 126.054649 2842.214355 133.025787 3629.919434 144.174423 2141.014404 150.052429 91189.414062 150.062637 1632.150269 152.067886 3002.190186 154.08371 287674.5 154.133621 17484.261719 166.084244 12683.037109 166.223267 2020.307007 172.094757 4160.348145 173.059799 20919.845703 175.065063 5736.788086 190.083298 9676.472656 193.058029 2165.207764 195.110535 2541.451904 209.043747 3533.950928 218.092896 4412.389648 218.191299 2751.103516 220.108139 9970.670898 220.131073 11037.992188 229.0867 2152.648682 246.110519 7091.714844 264.04422 2586.749756 264.066528 130972.773438 264.120331 558787.75 264.233948 7981.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016350510 PEPMASS=264.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H19NO4/c1-3-8(2)11(12(15)16)13-6-9-4-5-10(7-14)17-9/h4-5,8,11,13-14H,3,6-7H2,1-2H3,(H,15,16)/t8-,11-/m0/s1 INCHIAUX=ALMLHKSHLNKDIY-KWQFWETISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350510 SCANS=7483 55.055092 11747.047852 62.771339 4626.53125 66.029251 5819.407227 69.656059 4201.803711 70.209152 5082.400391 83.049797 131695.578125 92.549606 5713.64502 92.555077 4527.604004 109.028847 10266.316406 111.04435 1177295.0 117.031158 27384.517578 131.634949 4831.524414 133.025986 21891.423828 136.075653 5266.15332 137.059525 11257.136719 150.042587 8609.399414 150.05249 530058.0625 152.068558 11801.65625 153.054337 7584.196777 154.058182 9470.205078 154.073654 24557.115234 154.083771 1755610.75 154.133072 30977.464844 166.083817 108184.171875 172.094193 12649.251953 182.081589 5259.64209 191.069672 31310.578125 195.110611 11676.133789 204.062225 9360.166992 216.950912 4932.86084 220.110336 8396.891602 220.130661 47503.546875 234.111038 5292.524414 246.109787 49732.609375 264.062927 18622.951172 264.120361 3261403.0 264.19635 14391.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016350511 PEPMASS=257.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H20N2O4/c13-11(12(16)17)3-1-2-6-14-7-9-4-5-10(8-15)18-9/h4-5,11,14-15H,1-3,6-8,13H2,(H,16,17) INCHIAUX=LRTJBITZQGVGFZ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350511 SCANS=7484 52.953232 2244.282715 55.055019 16735.71875 65.039482 7529.984375 67.036186 2457.984375 69.03421 8964.449219 76.600754 3265.509033 82.065697 9691.748047 83.049744 218840.4375 83.053642 3785.604492 84.07621 4615.103516 84.08136 116632.453125 86.097099 22521.726562 92.54985 8229.455078 92.555092 3713.762939 92.736504 2572.886475 95.049622 84781.984375 101.107803 3562.872314 110.06031 67207.578125 111.028236 17211.646484 111.031853 9397.306641 111.044312 2583980.0 111.060272 16171.943359 112.076019 13015.850586 116.432449 2841.140381 120.003143 8703.369141 121.00647 7065.655273 123.734871 2705.736328 128.070602 41734.40625 129.102417 14798.317383 130.086212 249220.203125 130.100708 4697.446289 134.096222 5098.737793 142.086929 3365.459229 145.096802 2973.753662 147.112656 383095.78125 148.111862 23724.507812 150.12764 8656.15918 157.847992 2797.123291 166.122589 5487.576172 175.122772 73875.109375 178.122528 65574.6875 179.88121 2642.153076 193.133636 36708.0625 194.117325 85356.046875 195.149399 21724.490234 196.132904 4527.424316 205.511719 3381.025879 211.143829 73960.242188 221.129196 13862.669922 222.112228 46402.316406 239.138611 461425.03125 240.12146 3214.670898 249.805862 2658.135742 257.149231 199392.453125 265.114716 3524.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016350512 PEPMASS=279.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H20N2O4/c13-11(12(16)17)3-1-2-6-14-7-9-4-5-10(8-15)18-9/h4-5,11,14-15H,1-3,6-8,13H2,(H,16,17) INCHIAUX=LRTJBITZQGVGFZ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350512 SCANS=7485 55.44698 1960.081787 69.781792 3555.080322 76.425629 2260.217773 79.437187 2199.023193 83.049782 11890.90918 92.551643 9634.646484 96.346642 2405.668945 111.044289 96344.648438 111.05204 5108.169434 117.031128 8527.349609 120.078667 3178.70874 120.629929 2515.584717 123.089447 12836.120117 133.025543 3875.837891 134.057648 8639.792969 137.105164 2693.094238 150.05249 70984.421875 151.084076 5655.847168 152.068024 195744.265625 164.067856 23199.498047 168.086411 2678.62207 169.094498 823236.625 169.124191 4838.938965 181.094559 19819.167969 216.098923 19104.111328 217.130264 15414.950195 234.110245 6925.789551 235.141647 16002.165039 244.094025 2632.388916 261.120514 33608.0 262.10434 62386.625 279.05072 4172.560547 279.067047 10164.389648 279.131104 1579545.125 279.17981 5920.402832 279.195099 11437.209961 279.250305 3595.095703 END IONS BEGIN IONS TITLE=CCMSLIB00016350513 PEPMASS=257.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H20N2O4/c13-6-2-1-3-11(12(16)17)14-7-9-4-5-10(8-15)18-9/h4-5,11,14-15H,1-3,6-8,13H2,(H,16,17) INCHIAUX=HJTCUYMSZWOREJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350513 SCANS=7486 52.953232 2244.282715 55.055019 16735.71875 65.039482 7529.984375 67.036186 2457.984375 69.03421 8964.449219 76.600754 3265.509033 82.065697 9691.748047 83.049744 218840.4375 83.053642 3785.604492 84.07621 4615.103516 84.08136 116632.453125 86.097099 22521.726562 92.54985 8229.455078 92.555092 3713.762939 92.736504 2572.886475 95.049622 84781.984375 101.107803 3562.872314 110.06031 67207.578125 111.028236 17211.646484 111.031853 9397.306641 111.044312 2583980.0 111.060272 16171.943359 112.076019 13015.850586 116.432449 2841.140381 120.003143 8703.369141 121.00647 7065.655273 123.734871 2705.736328 128.070602 41734.40625 129.102417 14798.317383 130.086212 249220.203125 130.100708 4697.446289 134.096222 5098.737793 142.086929 3365.459229 145.096802 2973.753662 147.112656 383095.78125 148.111862 23724.507812 150.12764 8656.15918 157.847992 2797.123291 166.122589 5487.576172 175.122772 73875.109375 178.122528 65574.6875 179.88121 2642.153076 193.133636 36708.0625 194.117325 85356.046875 195.149399 21724.490234 196.132904 4527.424316 205.511719 3381.025879 211.143829 73960.242188 221.129196 13862.669922 222.112228 46402.316406 239.138611 461425.03125 240.12146 3214.670898 249.805862 2658.135742 257.149231 199392.453125 265.114716 3524.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016350514 PEPMASS=279.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C12H20N2O4/c13-6-2-1-3-11(12(16)17)14-7-9-4-5-10(8-15)18-9/h4-5,11,14-15H,1-3,6-8,13H2,(H,16,17) INCHIAUX=HJTCUYMSZWOREJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350514 SCANS=7487 55.44698 1960.081787 69.781792 3555.080322 76.425629 2260.217773 79.437187 2199.023193 83.049782 11890.90918 92.551643 9634.646484 96.346642 2405.668945 111.044289 96344.648438 111.05204 5108.169434 117.031128 8527.349609 120.078667 3178.70874 120.629929 2515.584717 123.089447 12836.120117 133.025543 3875.837891 134.057648 8639.792969 137.105164 2693.094238 150.05249 70984.421875 151.084076 5655.847168 152.068024 195744.265625 164.067856 23199.498047 168.086411 2678.62207 169.094498 823236.625 169.124191 4838.938965 181.094559 19819.167969 216.098923 19104.111328 217.130264 15414.950195 234.110245 6925.789551 235.141647 16002.165039 244.094025 2632.388916 261.120514 33608.0 262.10434 62386.625 279.05072 4172.560547 279.067047 10164.389648 279.131104 1579545.125 279.17981 5920.402832 279.195099 11437.209961 279.250305 3595.095703 END IONS BEGIN IONS TITLE=CCMSLIB00016350515 PEPMASS=260.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H17NO4S/c1-17-5-4-10(11(14)15)12-6-8-2-3-9(7-13)16-8/h2-3,10,12-13H,4-7H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=YAKMBDVMFMHMGL-JTQLQIEISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350515 SCANS=7488 55.055168 1023104.3125 56.050251 78342.054688 59.411018 66716.59375 59.52264 69143.976562 65.039413 273473.90625 69.034264 454927.78125 73.011276 99633.078125 83.049789 10035623.0 83.054962 216167.609375 88.022102 2288567.25 88.03978 280379.25 90.037727 425978.90625 92.552109 96346.695312 93.033836 111290.890625 95.04966 9546639.0 95.056038 167270.625 100.021927 162756.28125 109.052559 162456.8125 110.060577 471257.125 110.1474 88707.125 111.010231 114279.828125 111.024368 127207.484375 111.028221 488644.75 111.031937 423954.875 111.044388 79130360.0 111.060341 504543.375 111.074333 145169.03125 114.055817 126792.734375 116.070549 443016.90625 118.032333 229653.5 132.047745 278373.6875 136.076035 103148.46875 137.537567 104497.523438 148.042618 15855353.0 150.058273 1446536.375 160.043121 319945.90625 182.063248 696509.3125 197.062729 102680.710938 210.058029 110822.242188 219.885284 97093.289062 224.073868 237823.171875 228.195679 235123.421875 242.08432 3396763.75 242.109024 193148.578125 260.094208 191670.4375 260.222076 248277.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016350516 PEPMASS=260.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H17NO4S/c1-17-5-4-10(11(14)15)12-6-8-2-3-9(7-13)16-8/h2-3,10,12-13H,4-7H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=YAKMBDVMFMHMGL-JTQLQIEISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350516 SCANS=7489 51.023842 9243.811523 55.018768 10532.703125 55.05513 163894.359375 56.050388 10744.004883 61.01152 11121.125977 65.039307 70246.8125 66.623337 8814.493164 67.644943 8147.821777 69.034218 96465.804688 71.870827 7531.166504 82.042183 9214.022461 83.049789 2313429.75 92.549767 14416.9375 93.033958 13126.429688 95.049812 53749.375 102.055496 27376.757812 104.053307 226526.484375 105.070099 10425.59668 107.049599 17171.644531 109.052483 27389.775391 110.060677 12142.847656 111.011047 21970.396484 111.013977 11999.59082 111.028191 103895.46875 111.044403 17635544.0 111.060493 108530.09375 111.069633 32901.726562 111.074097 18093.455078 111.082443 15953.548828 115.054901 11643.452148 117.070534 18292.990234 122.060158 88676.539062 128.062027 10784.136719 128.455383 9325.091797 133.021484 13198.179688 133.031799 321110.15625 134.060257 57315.558594 143.085281 17092.058594 145.064804 12463.169922 147.079895 22389.822266 148.04332 12892.05957 148.076065 16717.679688 150.045929 21218.851562 150.058334 776103.6875 150.070831 15875.128906 161.095886 29777.8125 166.049759 234083.734375 166.063614 15279.522461 172.076477 10085.55957 173.059677 1781599.625 175.075897 15696.087891 187.076355 56670.625 188.106644 14010.086914 189.091187 64403.933594 194.081772 11549.523438 196.078827 46452.203125 202.097488 16267.744141 203.069824 27658.679688 214.086975 18135.085938 216.101944 108918.523438 232.096939 14015.750977 242.08432 151564.484375 260.091553 204572.984375 260.220795 19950.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016350517 PEPMASS=282.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H17NO4S/c1-17-5-4-10(11(14)15)12-6-8-2-3-9(7-13)16-8/h2-3,10,12-13H,4-7H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=YAKMBDVMFMHMGL-JTQLQIEISA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350517 SCANS=7490 54.24004 50259.691406 71.395943 50722.355469 82.747353 57311.226562 83.049767 412947.125 90.818764 50301.082031 92.552628 268484.03125 111.044357 3206174.5 111.050812 50791.578125 117.030907 134484.71875 124.037071 325722.75 126.034973 109070.9375 127.018707 219350.78125 133.026367 125396.953125 150.052414 293249.8125 150.223557 53170.851562 155.013748 407460.78125 172.04007 16705757.0 181.029587 226922.6875 184.039703 376407.0 185.865494 58794.183594 204.428345 52049.351562 220.076691 116861.710938 221.746719 59577.769531 238.086609 152391.28125 264.06543 140523.140625 282.076691 16194871.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350518 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H18N2O4/c12-10(11(15)16)2-1-5-13-6-8-3-4-9(7-14)17-8/h3-4,10,13-14H,1-2,5-7,12H2,(H,15,16) INCHIAUX=RXJWNECEYHCZSO-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350518 SCANS=7491 51.580521 2523.289307 52.603729 2542.775879 55.055038 13925.44043 57.420269 2985.194092 65.039413 6878.629395 69.034103 6556.313965 70.065826 53709.949219 72.081383 6697.954102 82.065529 4678.710449 83.044647 7085.408691 83.049767 208572.546875 83.055023 3267.288086 89.181419 2888.500488 92.554047 4425.104004 94.793388 2764.12915 95.049591 17257.019531 110.060364 90998.28125 111.014389 4811.19043 111.024033 4292.436523 111.028313 15003.424805 111.032013 16652.908203 111.044342 2531092.0 111.060417 14348.639648 111.07856 4952.183594 112.047783 13163.576172 112.07563 4000.441162 113.049011 5686.29248 114.055359 7622.958984 114.102669 11273.220703 115.086807 104963.539062 116.0588 5138.056641 116.070824 330348.8125 127.086708 4176.041992 130.086258 17403.183594 131.129105 4700.630859 132.13179 3614.631348 133.097137 398665.625 134.018753 13230.561523 134.096588 5581.394043 135.211334 3259.093018 143.081329 4377.231934 145.097168 3054.749023 155.954514 3053.506592 161.107712 9360.504883 161.847397 3602.362549 162.091751 9748.674805 164.106827 33280.085938 166.113937 3647.317139 179.117767 28582.226562 180.102036 9922.797852 181.13446 3198.746094 197.128769 23989.089844 207.093414 5375.389648 207.11261 82353.179688 208.096497 99175.023438 208.115982 4617.885742 225.105225 2561.480957 225.122986 162100.125 226.106705 21100.117188 243.114563 5811.788574 243.133713 268507.6875 243.170425 23671.695312 243.287674 8205.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016350519 PEPMASS=265.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H18N2O4/c12-10(11(15)16)2-1-5-13-6-8-3-4-9(7-14)17-8/h3-4,10,13-14H,1-2,5-7,12H2,(H,15,16) INCHIAUX=RXJWNECEYHCZSO-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350519 SCANS=7492 60.715351 1971.856079 60.73299 1673.578247 62.084251 1964.852295 65.561729 2061.171143 72.454697 1873.808716 79.536568 1908.657959 83.049759 4786.592773 87.833183 2042.629028 92.549797 7552.58252 95.280693 2266.078369 111.044296 29349.482422 117.031219 2171.145264 128.953384 3795.106934 134.018097 2457.259033 136.036682 4116.087402 137.068542 6263.109863 138.016373 3449.665039 138.052444 143801.578125 150.052567 26718.740234 152.067932 2617.030762 154.069534 1883.953491 154.083893 2012.415283 155.042587 33676.308594 155.078934 89170.445312 155.091461 4595.980469 159.050613 17272.166016 163.706512 2187.048828 167.078903 3479.928955 176.068375 5076.023438 177.060638 6930.94043 196.941864 2150.535645 219.082596 118398.65625 237.080856 1950.44458 247.105072 37804.554688 248.089218 69397.15625 265.079803 16172.294922 265.115631 234016.15625 265.173523 3171.01416 265.197205 2890.612793 269.371613 2031.121216 END IONS BEGIN IONS TITLE=CCMSLIB00016350520 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H18N2O4/c12-5-1-2-10(11(15)16)13-6-8-3-4-9(7-14)17-8/h3-4,10,13-14H,1-2,5-7,12H2,(H,15,16) INCHIAUX=CKEHAXOLZGURRJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350520 SCANS=7493 51.580521 2523.289307 52.603729 2542.775879 55.055038 13925.44043 57.420269 2985.194092 65.039413 6878.629395 69.034103 6556.313965 70.065826 53709.949219 72.081383 6697.954102 82.065529 4678.710449 83.044647 7085.408691 83.049767 208572.546875 83.055023 3267.288086 89.181419 2888.500488 92.554047 4425.104004 94.793388 2764.12915 95.049591 17257.019531 110.060364 90998.28125 111.014389 4811.19043 111.024033 4292.436523 111.028313 15003.424805 111.032013 16652.908203 111.044342 2531092.0 111.060417 14348.639648 111.07856 4952.183594 112.047783 13163.576172 112.07563 4000.441162 113.049011 5686.29248 114.055359 7622.958984 114.102669 11273.220703 115.086807 104963.539062 116.0588 5138.056641 116.070824 330348.8125 127.086708 4176.041992 130.086258 17403.183594 131.129105 4700.630859 132.13179 3614.631348 133.097137 398665.625 134.018753 13230.561523 134.096588 5581.394043 135.211334 3259.093018 143.081329 4377.231934 145.097168 3054.749023 155.954514 3053.506592 161.107712 9360.504883 161.847397 3602.362549 162.091751 9748.674805 164.106827 33280.085938 166.113937 3647.317139 179.117767 28582.226562 180.102036 9922.797852 181.13446 3198.746094 197.128769 23989.089844 207.093414 5375.389648 207.11261 82353.179688 208.096497 99175.023438 208.115982 4617.885742 225.105225 2561.480957 225.122986 162100.125 226.106705 21100.117188 243.114563 5811.788574 243.133713 268507.6875 243.170425 23671.695312 243.287674 8205.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016350521 PEPMASS=265.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H18N2O4/c12-5-1-2-10(11(15)16)13-6-8-3-4-9(7-14)17-8/h3-4,10,13-14H,1-2,5-7,12H2,(H,15,16) INCHIAUX=CKEHAXOLZGURRJ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350521 SCANS=7494 60.715351 1971.856079 60.73299 1673.578247 62.084251 1964.852295 65.561729 2061.171143 72.454697 1873.808716 79.536568 1908.657959 83.049759 4786.592773 87.833183 2042.629028 92.549797 7552.58252 95.280693 2266.078369 111.044296 29349.482422 117.031219 2171.145264 128.953384 3795.106934 134.018097 2457.259033 136.036682 4116.087402 137.068542 6263.109863 138.016373 3449.665039 138.052444 143801.578125 150.052567 26718.740234 152.067932 2617.030762 154.069534 1883.953491 154.083893 2012.415283 155.042587 33676.308594 155.078934 89170.445312 155.091461 4595.980469 159.050613 17272.166016 163.706512 2187.048828 167.078903 3479.928955 176.068375 5076.023438 177.060638 6930.94043 196.941864 2150.535645 219.082596 118398.65625 237.080856 1950.44458 247.105072 37804.554688 248.089218 69397.15625 265.079803 16172.294922 265.115631 234016.15625 265.173523 3171.01416 265.197205 2890.612793 269.371613 2031.121216 END IONS BEGIN IONS TITLE=CCMSLIB00016350522 PEPMASS=276.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccc(CO)o1 INCHI=InChI=1S/C15H17NO4/c17-10-13-7-6-12(20-13)9-16-14(15(18)19)8-11-4-2-1-3-5-11/h1-7,14,16-17H,8-10H2,(H,18,19) INCHIAUX=LWVWPHOLQVYYFA-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350522 SCANS=7495 51.465469 8805.848633 53.03957 10645.313477 55.05508 88123.507812 65.039413 29477.259766 69.034248 53281.792969 70.996727 7724.550781 80.294403 7576.87207 83.049782 1243376.125 84.925346 7233.806641 92.550117 16620.683594 109.052521 74728.585938 111.044373 8924720.0 111.060242 61020.808594 111.074387 13115.318359 120.072197 18049.464844 120.080948 379092.90625 131.048935 14785.839844 132.804138 8202.079102 132.815857 7743.746094 149.059906 13669.458984 166.086151 391804.65625 166.100525 15076.495117 167.057709 13044.413086 189.074005 9971.575195 233.5513 8237.073242 240.10173 10001.366211 258.111694 27825.882812 276.268951 19269.15625 289.14267 8485.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016350523 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccc(CO)o1 INCHI=InChI=1S/C11H15NO4/c13-7-9-4-3-8(16-9)6-12-5-1-2-10(12)11(14)15/h3-4,10,13H,1-2,5-7H2,(H,14,15) INCHIAUX=GTSBRRVPQQGGTI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350523 SCANS=7496 55.055092 298775.6875 65.039253 96643.335938 69.034218 147145.0 70.065903 376083.4375 81.507202 37014.785156 83.049744 3563174.5 92.553429 107816.578125 111.028328 215103.265625 111.031952 185416.84375 111.044342 35844776.0 111.060417 199311.015625 114.055367 52946.136719 116.070824 6182744.5 121.064903 41051.507812 126.054947 43280.253906 128.07016 40030.78125 136.076141 61750.949219 151.50061 38610.601562 162.091202 341301.125 164.106857 68024.71875 208.096649 1205820.375 226.107239 656523.875 248.525848 35653.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016350524 PEPMASS=248.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccc(CO)o1 INCHI=InChI=1S/C11H15NO4/c13-7-9-4-3-8(16-9)6-12-5-1-2-10(12)11(14)15/h3-4,10,13H,1-2,5-7H2,(H,14,15) INCHIAUX=GTSBRRVPQQGGTI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350524 SCANS=7497 62.021118 19092.896484 62.023869 4897.355957 66.052307 4308.266602 66.541992 4494.812012 76.707382 4619.78125 83.049744 48455.09375 92.047478 43910.941406 92.553238 6291.804199 106.063042 22079.896484 106.71077 5166.348633 111.044319 471569.125 117.031181 132268.109375 124.087029 10548.734375 133.025711 25622.242188 136.036789 106213.90625 138.030136 21773.693359 138.035324 16617.455078 138.052444 3408315.0 138.074127 21803.748047 138.080566 8150.109375 144.973633 6120.544922 150.05246 593923.1875 168.840942 5161.999023 174.087875 6708.740723 176.067963 69574.195312 180.102982 7666.294922 184.073395 9474.230469 186.088608 10873.600586 186.745377 5201.617676 202.083527 82296.242188 204.099411 11765.410156 218.078766 14622.491211 220.093842 32444.248047 230.078705 18412.804688 246.201447 5395.359375 247.987976 9066.063477 248.006699 8010.881348 248.019745 19527.523438 248.035706 50233.621094 248.046661 46587.933594 248.08905 7744647.5 248.13063 42496.738281 248.142303 47740.289062 248.157974 18061.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016350525 PEPMASS=216.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCc1ccc(CO)o1 INCHI=InChI=1S/C9H13NO5/c11-4-7-2-1-6(15-7)3-10-8(5-12)9(13)14/h1-2,8,10-12H,3-5H2,(H,13,14) INCHIAUX=XKVYWOFOYLZPJN-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350525 SCANS=7498 55.055061 97291.070312 60.045231 39012.410156 65.03949 36821.753906 65.078712 9263.010742 69.034157 60197.78125 71.982727 27386.169922 79.133987 8248.107422 83.049744 1432165.125 83.054916 18548.929688 85.019073 27550.523438 86.015259 25389.722656 88.039757 20797.169922 90.977386 11421.662109 92.552643 25903.496094 93.034271 9515.311523 106.050293 148411.890625 109.052513 75400.5 111.023598 27013.476562 111.044319 11110269.0 111.060226 76316.140625 131.281006 8230.856445 136.075485 18907.871094 152.070267 23755.478516 180.065247 23713.896484 189.105972 9620.410156 197.117447 7859.427246 198.075195 46245.230469 216.194519 15098.845703 END IONS BEGIN IONS TITLE=CCMSLIB00016350526 PEPMASS=238.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCc1ccc(CO)o1 INCHI=InChI=1S/C9H13NO5/c11-4-7-2-1-6(15-7)3-10-8(5-12)9(13)14/h1-2,8,10-12H,3-5H2,(H,13,14) INCHIAUX=XKVYWOFOYLZPJN-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350526 SCANS=7499 54.268391 16843.230469 55.055149 27303.226562 58.277142 17320.373047 59.516209 23871.033203 65.119492 16811.181641 82.357681 18111.144531 83.049751 343484.71875 84.347412 17710.796875 87.301277 21173.699219 91.581078 18542.992188 96.006233 31259.597656 110.021729 33174.050781 111.044319 3300438.5 128.012207 88444.90625 128.03186 10973648.0 128.046982 42060.761719 128.051651 84083.953125 133.025848 88100.4375 135.147354 20157.396484 140.031555 230045.4375 150.052307 59773.355469 158.057266 127369.773438 176.06752 39503.757812 190.047653 34203.375 208.058029 54375.539062 216.385223 21162.636719 220.057236 182495.25 238.068237 8621169.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350527 PEPMASS=230.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H15NO5/c1-6(13)9(10(14)15)11-4-7-2-3-8(5-12)16-7/h2-3,6,9,11-13H,4-5H2,1H3,(H,14,15) INCHIAUX=AXXYLOVPNGFXJQ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350527 SCANS=7500 55.055069 21522.835938 56.932991 1746.748779 58.06596 3698.496826 61.72237 1899.645264 63.7864 1989.035522 65.039337 6196.447754 69.034233 11339.556641 72.081451 5233.172363 74.060677 8834.517578 81.034233 4953.028809 83.049751 248005.125 83.053619 2864.873779 83.055267 3109.291748 88.254593 2184.45166 88.380989 2145.696045 90.313553 2191.146973 92.552513 15995.432617 95.049667 6693.791992 99.94091 1921.14209 102.055367 7385.703125 109.052452 17923.138672 111.028183 15324.655273 111.031921 8929.960938 111.044327 2065211.0 111.060287 11357.806641 112.04792 5834.223145 113.049454 4911.556641 114.037933 2062.01416 120.065643 51282.53125 148.075653 3609.943604 150.091431 3965.236084 165.036484 6142.579102 166.069199 2758.337402 166.086227 3820.687988 167.051636 4461.141602 169.097885 3771.197021 171.186371 2704.786621 184.205856 23459.005859 186.122162 2160.261963 186.252289 2257.845459 192.434113 2248.629883 194.063568 14631.869141 194.081635 9261.469727 197.268524 2432.976318 212.073715 7875.542969 212.091858 9793.630859 230.139465 5274.056152 230.211746 35341.644531 230.245346 12110.151367 END IONS BEGIN IONS TITLE=CCMSLIB00016350528 PEPMASS=230.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H15NO5/c1-6(13)9(10(14)15)11-4-7-2-3-8(5-12)16-7/h2-3,6,9,11-13H,4-5H2,1H3,(H,14,15) INCHIAUX=AXXYLOVPNGFXJQ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350528 SCANS=7501 51.023979 73210.6875 54.87508 56878.9375 55.055099 984336.625 56.143108 56276.171875 56.35099 63263.125 65.039413 355513.1875 67.054893 80859.875 69.034233 550367.875 69.037483 73752.164062 74.060806 686767.125 83.049759 12978741.0 92.548309 80531.148438 92.553047 141733.609375 102.05529 555127.1875 109.052544 705096.5 111.014503 110406.960938 111.028267 629912.75 111.031914 489359.6875 111.04435 106089712.0 111.060371 684527.25 111.078827 158199.171875 120.05719 165808.015625 120.065689 2802713.5 124.385033 87245.945312 130.050415 114767.304688 134.086365 81654.6875 150.055176 103674.78125 150.091202 134197.828125 162.04985 741914.75 166.086441 114624.734375 168.065033 81939.984375 175.632996 75321.992188 185.859726 81845.867188 193.718689 72254.4375 194.081131 390401.625 212.091614 597386.125 230.101379 121276.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016350529 PEPMASS=252.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C10H15NO5/c1-6(13)9(10(14)15)11-4-7-2-3-8(5-12)16-7/h2-3,6,9,11-13H,4-5H2,1H3,(H,14,15) INCHIAUX=AXXYLOVPNGFXJQ-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350529 SCANS=7502 53.88599 94060.085938 55.430069 102868.6875 56.010601 108476.53125 63.019909 117292.875 66.918648 102621.40625 82.821617 115859.492188 83.049789 2163698.5 92.550873 346209.75 96.006042 1438698.5 96.620148 135809.46875 98.021698 373282.4375 100.293518 113292.179688 100.774513 114476.921875 105.13739 113870.421875 111.044327 20675382.0 124.037033 1872403.625 133.026215 350109.46875 135.041779 948763.125 142.0242 525669.3125 142.029861 307435.21875 142.047409 61276360.0 142.070267 345584.09375 142.076859 167500.046875 150.052551 404471.0625 151.037003 214449.0625 154.047318 1374775.75 162.310089 112901.773438 163.036179 436308.46875 172.07338 490801.46875 185.115387 112097.890625 190.047607 273885.8125 190.083755 1960859.0 206.078705 398788.46875 207.835724 147791.0625 208.037704 185024.671875 208.057877 3962833.75 208.076492 233661.40625 208.093903 445361.96875 234.073456 3749726.5 234.09227 111161.929688 252.030014 491102.1875 252.083893 61636988.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350530 PEPMASS=315.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(CO)o1 INCHI=InChI=1S/C17H18N2O4/c20-10-13-6-5-12(23-13)9-19-16(17(21)22)7-11-8-18-15-4-2-1-3-14(11)15/h1-6,8,16,18-20H,7,9-10H2,(H,21,22) INCHIAUX=FVRNJCKAPHDPBI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350530 SCANS=7503 55.055099 8969.453125 61.304588 2224.871826 64.823517 2090.101074 65.039467 2717.091064 69.034149 3616.172607 72.332047 2271.529053 83.044746 4826.709473 83.049767 106275.5 83.053574 1503.881592 92.549049 9150.080078 92.555344 4202.842285 95.049568 21252.195312 102.787987 2322.067383 108.03019 2182.455078 111.044357 689137.4375 111.060181 4940.351074 123.06115 4239.813965 129.476227 2237.780029 130.065033 13289.827148 132.080841 9183.739258 144.080902 10852.55957 146.06044 12051.499023 154.06424 5317.166016 157.075882 5162.851562 159.09108 5423.527344 160.0755 2323.806641 160.092773 5067.540527 167.072601 5065.782715 168.080566 3254.584473 169.075577 6541.6875 171.09169 17812.458984 180.080566 205640.4375 181.08844 10406.02832 182.096069 18231.564453 184.207047 4297.617188 185.520767 3004.936523 188.070618 70619.5625 188.087585 5032.759277 191.074158 4664.807617 192.0811 4065.499023 193.090164 3439.000977 194.096405 5165.473145 196.112152 7316.288086 202.086395 8729.639648 203.081619 18558.316406 205.097214 18353.578125 206.096207 28715.1875 206.115158 3608.383301 208.075607 6001.290039 208.111923 4318.600586 210.090942 46003.945312 211.07518 16853.296875 215.081406 8470.481445 218.095718 8036.858887 220.075424 21429.152344 222.091507 13535.016602 223.098923 346064.4375 224.106735 539809.9375 227.415756 2528.816895 234.090973 54966.535156 235.098679 8041.633789 235.120575 3860.879883 236.107239 13680.987305 238.085999 5162.999023 239.069565 15015.40332 251.117355 7927.051758 252.101318 7063.947754 257.079559 8848.545898 262.085846 6559.913086 268.094543 3152.809082 269.079987 4079.856201 279.112701 7211.790527 280.096497 155768.703125 297.122437 77982.257812 298.107422 2826.915039 307.855499 2492.543213 315.125977 4663.316895 END IONS BEGIN IONS TITLE=CCMSLIB00016350531 PEPMASS=315.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(CO)o1 INCHI=InChI=1S/C17H18N2O4/c20-10-13-6-5-12(23-13)9-19-16(17(21)22)7-11-8-18-15-4-2-1-3-14(11)15/h1-6,8,16,18-20H,7,9-10H2,(H,21,22) INCHIAUX=FVRNJCKAPHDPBI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350531 SCANS=7504 51.656921 276946.65625 51.772148 226377.4375 55.055141 2593126.0 58.536129 250016.4375 65.039391 864243.75 67.971764 333002.5625 69.034187 988630.0 71.654831 283235.0 76.329231 277686.8125 83.049797 30585432.0 83.053612 603991.75 93.033737 364799.5625 95.049606 3599094.5 111.04438 203281360.0 111.060287 1290671.25 115.758171 273000.03125 130.064911 3053397.0 139.087448 264268.6875 139.37262 341619.375 143.074127 365604.21875 144.080811 2057133.0 146.060074 3830420.25 154.064621 1501840.0 157.075821 669589.4375 159.090866 677372.5625 160.075592 546348.9375 167.072922 1807071.625 168.065399 520572.65625 168.080475 727658.25 169.076584 1924419.0 170.059448 424050.65625 171.091721 4018961.5 180.080643 39728940.0 180.097107 816049.875 181.088257 2184114.25 182.096298 3697318.0 182.111069 513588.53125 188.070511 22566204.0 191.072906 1088919.125 192.081039 753967.25 193.089554 858801.25 194.095886 1264457.625 196.111496 1852217.875 202.086334 1338443.75 203.081085 2505217.5 205.097275 5202506.5 206.096329 5936098.0 208.075226 1425902.875 208.111481 379104.46875 210.091171 9945934.0 210.111603 436844.9375 214.217834 342520.78125 215.082306 1668661.875 217.089081 382742.4375 218.095764 1398020.875 220.0755 3881390.5 221.08429 506120.3125 222.091293 2482788.25 223.098969 61125096.0 224.106781 95990392.0 224.152588 782491.6875 234.067184 430243.09375 234.091171 9787554.0 235.099197 1637476.375 235.121857 774899.375 236.1064 2912410.25 238.085495 812405.1875 251.117584 1318183.625 252.102234 1543980.625 253.133636 376421.125 262.085388 1729711.375 268.097382 404484.65625 279.113678 2400931.75 280.096558 27082918.0 297.12323 10674206.0 297.147949 252036.6875 297.157074 468962.46875 298.106384 704367.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350532 PEPMASS=337.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccc(CO)o1 INCHI=InChI=1S/C17H18N2O4/c20-10-13-6-5-12(23-13)9-19-16(17(21)22)7-11-8-18-15-4-2-1-3-14(11)15/h1-6,8,16,18-20H,7,9-10H2,(H,21,22) INCHIAUX=FVRNJCKAPHDPBI-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350532 SCANS=7505 53.702141 2634.887695 54.36235 2780.397705 56.256969 2737.730957 60.165001 2442.378174 69.305733 2945.239502 71.982803 380075.46875 71.986977 5901.325684 72.986168 4257.347656 83.049873 6511.47998 85.019081 244033.34375 86.015419 950337.0625 86.025917 4413.992676 87.018837 5511.839355 90.977226 11343.492188 92.551781 6241.357422 96.006042 30553.972656 98.793228 3086.928711 104.025238 4152.308594 111.04422 40531.59375 127.041786 3463.262207 132.72081 3206.196289 134.033798 3595.883789 149.039719 2899.61792 150.052475 19382.123047 162.052155 31639.199219 180.062943 8507.043945 181.0737 9947.987305 182.057541 79677.398438 188.030746 4799.594727 206.042221 56132.242188 210.052368 126887.976562 227.078796 379391.40625 264.099426 7481.788574 275.114563 5647.800781 292.09314 8716.364258 293.126312 14755.708984 337.115295 484505.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016350533 PEPMASS=292.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccc(CO)o1 INCHI=InChI=1S/C15H17NO5/c17-9-13-6-5-12(21-13)8-16-14(15(19)20)7-10-1-3-11(18)4-2-10/h1-6,14,16-18H,7-9H2,(H,19,20) INCHIAUX=AIDKSFHLZOCLIS-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350533 SCANS=7506 55.055019 14783.005859 61.515121 2719.909424 65.039299 5387.803711 66.912468 1932.882568 67.054878 5036.070801 69.034073 8931.53418 81.03434 2642.712891 81.070396 5884.602539 83.049713 198375.15625 83.053688 2476.198975 83.054993 2189.935303 88.039711 5380.225098 91.852661 2332.55957 92.550484 14903.855469 95.043427 4008.060303 95.049583 78561.289062 95.085899 7505.822754 107.049103 2681.825928 109.028648 8544.375 109.052483 17577.998047 110.071838 7621.033203 111.028236 8918.813477 111.031921 5657.999023 111.044289 1371941.0 111.060043 8878.037109 111.077888 2386.881348 112.047363 4024.328125 119.04866 3390.763916 121.065063 3727.319092 123.04422 8926.241211 124.039589 3696.141602 127.000862 2550.428955 131.790375 2518.820068 136.075592 74905.195312 146.784515 2116.874023 147.043839 5682.199219 148.074753 5062.99707 150.055069 4806.472656 151.06279 2311.807129 152.071045 6057.345215 156.076736 20052.257812 162.058716 7240.657227 165.054276 47319.339844 167.510696 2582.785889 173.059509 16221.0 175.075241 4919.765137 180.065155 29307.53125 181.072906 19575.382812 181.08667 3132.859375 181.105118 3007.367432 182.080994 64494.5625 187.072983 2355.547852 191.070297 26702.285156 198.076233 14659.081055 203.070602 3787.853516 209.601685 2395.374756 216.102005 14294.289062 230.117432 6567.856445 240.445084 2982.683838 246.112198 6518.60791 260.167542 4405.493652 260.212158 3567.136719 262.10672 17863.246094 274.107513 14490.018555 292.117462 25503.40625 292.194611 11274.112305 292.229218 10145.631836 292.263275 3232.845703 END IONS BEGIN IONS TITLE=CCMSLIB00016350534 PEPMASS=292.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccc(CO)o1 INCHI=InChI=1S/C15H17NO5/c17-9-13-6-5-12(21-13)8-16-14(15(19)20)7-10-1-3-11(18)4-2-10/h1-6,14,16-18H,7-9H2,(H,19,20) INCHIAUX=AIDKSFHLZOCLIS-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350534 SCANS=7507 53.03743 20921.339844 53.03986 37469.367188 55.055111 286907.3125 55.420029 18692.011719 65.039413 107719.226562 65.27034 20019.626953 69.034233 183523.8125 71.155113 23560.636719 74.69883 22787.199219 74.968239 23011.039062 75.272659 22980.359375 80.262802 21540.21875 82.042427 25816.650391 83.049789 3549981.0 89.788963 25386.701172 92.552254 105847.445312 93.034271 42722.667969 94.931152 24845.025391 94.973534 26800.728516 105.289047 23959.699219 109.052467 182866.34375 111.028313 166898.34375 111.03199 155293.109375 111.044373 26138566.0 111.060516 141174.796875 119.049141 53903.914062 123.044296 101490.679688 134.964264 32475.650391 136.075607 689969.875 143.004471 27453.949219 147.043839 88636.851562 165.054504 928862.875 182.0811 1072641.75 190.716415 31120.75 245.055664 24486.757812 256.097656 37278.828125 258.388824 29067.652344 274.106964 128341.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016350535 PEPMASS=314.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccc(CO)o1 INCHI=InChI=1S/C15H17NO5/c17-9-13-6-5-12(21-13)8-16-14(15(19)20)7-10-1-3-11(18)4-2-10/h1-6,14,16-18H,7-9H2,(H,19,20) INCHIAUX=AIDKSFHLZOCLIS-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350535 SCANS=7508 63.4021 35880.546875 83.04969 310748.71875 92.547638 70146.023438 92.554108 142170.84375 111.044327 2463947.75 117.031082 139863.34375 124.184174 44143.046875 133.026047 106749.375 150.052521 1645190.75 158.057861 204124.0 159.042206 96500.359375 172.073227 245054.8125 172.754013 54944.613281 190.048035 258374.5 204.023773 140653.609375 204.063004 19950504.0 204.103333 158504.234375 216.063004 433920.1875 241.582047 47236.441406 252.099945 69403.265625 270.110321 248168.96875 296.088837 262975.25 314.023193 168398.671875 314.040619 75802.820312 314.099335 22923228.0 314.174835 161319.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016350536 PEPMASS=228.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H17NO4/c1-7(2)10(11(14)15)12-5-8-3-4-9(6-13)16-8/h3-4,7,10,12-13H,5-6H2,1-2H3,(H,14,15) INCHIAUX=PRHUKFDLSMJMTA-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350536 SCANS=7509 51.023869 9670.154297 52.031929 11019.645508 53.03965 13355.702148 53.953171 9215.054688 55.018711 12184.033203 55.055119 249030.109375 57.34832 10745.933594 65.039368 102603.507812 67.05513 14670.398438 69.034271 149823.953125 72.081543 253745.453125 82.041878 12357.024414 83.049782 3375952.5 89.652878 11259.828125 92.551758 92431.789062 93.033897 17051.78125 97.616272 10864.447266 108.044403 19651.783203 109.05246 220942.421875 111.014641 33598.460938 111.023689 68982.546875 111.028221 135819.890625 111.031883 140310.625 111.044373 24171536.0 111.05706 108920.984375 111.060463 153939.21875 111.078873 18867.013672 112.048233 12556.091797 118.079903 8937.936523 118.086472 471636.09375 130.599701 11794.485352 139.330704 10815.628906 153.054672 24678.535156 164.107269 61664.859375 182.189728 17397.126953 210.057159 29505.363281 210.11174 109583.898438 220.673828 10613.431641 225.855942 10663.857422 228.195923 23356.769531 228.267715 20807.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016350537 PEPMASS=250.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccc(CO)o1)C(=O)O INCHI=InChI=1S/C11H17NO4/c1-7(2)10(11(14)15)12-5-8-3-4-9(6-13)16-8/h3-4,7,10,12-13H,5-6H2,1-2H3,(H,14,15) INCHIAUX=PRHUKFDLSMJMTA-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch1_P1_C7.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350537 SCANS=7510 51.652561 4560.601074 55.63755 4896.575195 62.525269 14320.551758 62.77523 5390.421387 66.503181 5063.824219 83.049797 107854.023438 92.551323 9683.074219 111.044357 1125632.5 117.03138 28143.556641 128.480408 6197.294434 133.026077 55484.210938 138.052322 23580.0625 140.0681 3312908.75 140.090759 21396.849609 143.984451 6185.114746 148.014847 5950.595703 150.052505 600890.0 152.068039 192956.875 152.080414 9581.689453 158.078842 29247.900391 181.094482 17175.912109 188.104828 12768.5 204.100662 6603.237305 204.174255 38397.925781 206.11528 65356.394531 220.093414 6324.495605 232.094513 76858.734375 250.050613 39587.917969 250.062805 19567.113281 250.104675 5133727.5 250.157654 33498.675781 250.176987 31422.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016350538 PEPMASS=274.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCP(=O)(O)O INCHI=InChI=1S/C11H16NO5P/c13-11(14)10(12-6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)(H2,15,16,17) INCHIAUX=VRUPBIQIYKEJSK-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350538 SCANS=7511 50.89328 2946.732422 51.30637 2656.351807 53.754391 2769.586182 57.018711 14334.044922 57.021252 4454.331055 73.641434 3336.640869 80.975304 9432.810547 88.710617 2813.802246 90.99572 3353.658691 91.055473 8117.224609 92.063469 3406.441895 92.551262 13037.038086 94.779442 2840.154053 95.086647 3477.551514 96.480927 2919.283691 97.005241 17912.669922 98.000923 14557.745117 98.70768 2934.581299 103.054298 15198.515625 105.070763 10376.982422 107.049713 7122.448242 108.01207 33996.378906 108.021507 110102.835938 109.005127 26816.230469 115.054893 4987.388672 117.057877 6888.287109 118.066223 10179.552734 119.07299 148280.359375 120.080727 54361.363281 126.022987 3372.356689 126.031822 8178.80957 129.069794 34852.90625 130.066147 11365.709961 131.048904 28403.96875 132.080658 77863.09375 146.096191 46289.535156 149.060501 3661.953369 164.025452 24371.064453 182.035919 32908.851562 192.056442 6944.135254 193.03978 5040.075195 210.047119 7616.936523 210.067551 208166.90625 211.051331 33772.765625 222.70462 3304.980957 227.99234 6318.753906 228.006073 10981.076172 228.018539 22807.445312 228.03154 38011.679688 228.078232 6037269.5 228.126099 26947.673828 228.169815 4132.834961 228.175766 3540.263428 249.739136 3731.657471 274.083313 856052.25 274.253052 11140.416992 274.27713 7512.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016350539 PEPMASS=296.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCP(=O)(O)O INCHI=InChI=1S/C11H16NO5P/c13-11(14)10(12-6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)(H2,15,16,17) INCHIAUX=VRUPBIQIYKEJSK-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350539 SCANS=7512 52.055248 1591.71228 56.80777 1752.58667 58.933922 1898.637939 91.054787 2390.465576 92.550873 2884.440674 119.058319 2023.237671 121.407097 2075.110107 130.003021 10263.800781 148.001419 3797.108154 148.013168 65927.015625 148.038925 9418.50293 174.0952 2147.090088 175.097092 4810.313965 202.830902 2352.479004 205.010925 3576.631104 222.027618 3885.02002 232.049072 30493.117188 250.060211 182950.53125 250.14238 5196.958984 278.054993 4998.194824 296.065033 333862.75 296.236298 7596.600586 296.32962 4074.617432 END IONS BEGIN IONS TITLE=CCMSLIB00016350540 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)14(11-12-7-3-1-4-8-12)18-15(17(21)22)13-9-5-2-6-10-13/h1-10,14-15,18H,11H2,(H,19,20)(H,21,22) INCHIAUX=BGVIMQUMYZVYBH-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350540 SCANS=7513 51.857151 2095.172607 58.320271 1874.548828 62.515518 1844.708496 66.010193 2282.772461 79.054848 27147.464844 91.054787 9105.880859 92.550133 7900.619141 92.555573 2480.584473 95.049553 7289.171387 97.774857 2022.064819 103.054482 6548.007812 105.069633 2963.3396 106.065567 13851.708984 107.049423 97765.171875 107.056686 5376.286621 117.057503 13971.421875 118.87326 2068.178467 119.073212 53104.945312 120.080917 272152.375 130.064911 3626.314453 131.049057 16750.423828 135.043976 413540.875 135.099731 3977.745361 142.334106 2291.286133 144.080719 3998.852539 149.059662 10634.544922 152.070068 2755.10498 153.054581 9408.560547 155.013123 2124.580322 161.018234 3027.673096 166.08609 297362.78125 180.900284 2561.637939 181.100403 10496.501953 191.085342 4655.28418 191.97821 2861.070801 193.100723 13943.917969 200.391693 2012.157471 208.111862 230097.203125 226.123947 3769.033447 232.548828 2421.567383 237.090271 3792.649902 253.947891 3591.184082 254.117096 768010.1875 254.171326 3943.040527 265.214752 3201.67627 268.688293 2402.514404 283.262115 2601.834229 300.122559 192298.546875 300.161865 2620.050049 300.175079 5218.458984 300.289764 7004.468262 END IONS BEGIN IONS TITLE=CCMSLIB00016350541 PEPMASS=322.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H17NO4/c19-16(20)14(11-12-7-3-1-4-8-12)18-15(17(21)22)13-9-5-2-6-10-13/h1-10,14-15,18H,11H2,(H,19,20)(H,21,22) INCHIAUX=BGVIMQUMYZVYBH-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350541 SCANS=7514 51.264851 1916.543213 53.598579 1800.453735 68.857697 2514.202637 86.259903 1968.671997 92.553299 3314.523438 112.613571 1974.237915 129.03096 5416.193359 140.037598 10318.114258 142.033157 5184.225098 146.373627 1964.746826 157.02562 10342.335938 162.01944 8718.814453 169.923843 2073.751953 172.313309 2279.945312 180.082443 2163.423584 183.984299 2348.53125 184.001312 114154.484375 184.026596 3039.438232 185.004654 2460.562744 185.99614 99345.1875 188.0504 3749.499023 188.067993 159162.375 188.085358 4582.743652 225.769485 2237.216553 253.985992 3465.747803 322.104431 98820.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016350542 PEPMASS=375.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H18N2O7/c21-16-7-6-12(10-15(16)20(26)27)9-14(18(24)25)19-13(17(22)23)8-11-4-2-1-3-5-11/h1-7,10,13-14,19,21H,8-9H2,(H,22,23)(H,24,25)/t13?,14-/m0/s1 INCHIAUX=BVHXCGONKJCXPP-KZUDCZAMSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350542 SCANS=7515 50.383461 2293.590576 54.293442 2106.411377 56.25177 2154.786377 60.478451 2717.164062 79.054832 3501.265625 82.2771 4153.67627 84.081413 54209.140625 85.065491 4887.722168 85.084663 17962.390625 88.517326 2868.796143 91.054863 6581.012695 92.550323 4477.338867 93.070503 2886.931152 96.081047 6810.859375 97.08429 4130.879883 103.054581 37294.523438 105.070198 8658.029297 107.049423 22944.789062 111.092003 26065.212891 112.09523 9124.821289 117.044907 2951.143311 118.065277 3558.359619 119.073112 75692.148438 119.080994 5161.893555 120.080902 112367.742188 121.064919 11664.376953 121.084244 6380.230957 126.102661 43401.285156 127.105957 18352.902344 128.118057 12492.415039 129.122086 6606.476074 130.065109 464132.75 131.049103 65169.769531 131.072906 67832.265625 132.08078 3787.17334 136.039429 7898.520996 140.087982 3308.657715 144.080811 3284.395752 144.113449 5358.697266 148.035095 3810.047119 149.059555 16713.142578 152.034119 12324.082031 154.096725 4018.6521 155.11734 4349.598633 160.07579 7065.423828 162.042328 4446.350586 163.050064 4725.90332 164.03421 21833.984375 166.049728 6115.819824 166.085663 14223.993164 167.045639 3666.484863 168.029022 54480.085938 168.042252 4153.455078 176.070496 11337.833984 180.052826 45473.679688 181.060532 174268.671875 188.143219 27399.566406 189.147095 43526.628906 191.04483 9382.811523 199.084427 5404.791504 199.134506 4212.358887 200.13829 4603.751465 210.039139 25761.416016 211.03273 4031.638916 215.153931 4277.416504 216.157944 4203.835938 218.072556 3583.023926 227.064377 5869.669434 228.149078 2968.077881 230.165146 8637.662109 231.148682 9839.535156 231.168289 20691.5625 232.13237 11141.384766 232.152786 27888.496094 233.13588 49110.402344 242.134995 7152.416504 243.138321 10732.333984 247.191299 79894.25 248.194626 236903.75 250.162415 7145.539551 258.179688 4449.775391 260.141663 4797.966309 260.165192 9010.352539 261.149017 7019.12207 265.096771 6604.742676 271.099823 3088.120117 274.17395 12378.995117 275.159882 4397.357422 283.107422 444361.78125 283.138885 13742.652344 284.176727 10080.572266 285.159454 20023.988281 288.160065 10367.392578 289.14328 35116.1875 291.181122 31435.380859 292.184204 133698.59375 293.184967 3955.799805 300.185608 9085.456055 301.117737 9899.708008 301.183746 14039.142578 302.18576 131131.046875 303.170441 7043.941895 306.169495 9208.629883 311.102325 24701.384766 318.178741 22677.960938 319.193665 9655.111328 320.196259 64797.769531 329.032074 13005.295898 329.11264 1628945.625 330.181061 6742.508301 331.1651 31822.443359 337.187927 11097.853516 345.192078 10589.710938 346.192383 26193.244141 347.1875 41916.257812 348.191101 583857.5 353.003296 4339.488281 356.469421 4366.270996 373.194336 8722.306641 375.118866 207217.859375 375.200989 199704.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016350543 PEPMASS=339.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(Cc3ccccc3)C(=O)O)c2c1 INCHI=InChI=1S/C20H22N2O3/c1-25-16-7-8-18-17(12-16)15(13-22-18)9-10-21-19(20(23)24)11-14-5-3-2-4-6-14/h2-8,12-13,19,21-22H,9-11H2,1H3,(H,23,24) INCHIAUX=LBXPCBAESWWNIQ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350543 SCANS=7516 66.431213 19691.234375 88.903053 24973.25 91.054771 48254.722656 92.551071 66584.601562 100.394371 25810.345703 105.070084 67864.515625 117.06974 71879.90625 118.065231 37600.355469 120.081093 64156.382812 122.09697 32410.095703 124.387909 29289.326172 129.069504 37981.671875 130.064697 206082.859375 130.074081 31321.210938 131.072662 173914.453125 132.065414 40612.945312 132.069946 42658.539062 132.080688 1426929.375 139.6026 29548.851562 142.065338 122312.382812 143.072891 493869.875 144.081085 187185.46875 146.096436 265619.0625 147.068665 52415.769531 147.080353 105380.585938 148.075287 490813.90625 150.09108 55240.605469 159.054062 49700.535156 159.067673 2115849.75 159.081223 66702.726562 160.076141 131776.09375 162.091125 4696011.0 164.107574 36798.265625 173.084015 41751.753906 174.024277 78298.648438 174.041763 112143.625 174.059525 504050.4375 174.091187 76774760.0 174.12294 443261.71875 174.149628 92138.554688 178.086151 843859.0625 180.088577 42611.070312 192.101822 404445.90625 243.732651 29158.320312 265.169739 343144.75 293.164246 70846.65625 311.174316 705113.75 322.143127 81037.492188 327.238129 32196.664062 339.169556 1574844.75 339.211578 68273.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016350544 PEPMASS=339.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(Cc3ccccc3)C(=O)O)c2c1 INCHI=InChI=1S/C20H22N2O3/c1-25-16-7-8-18-17(12-16)15(13-22-18)9-10-21-19(20(23)24)11-14-5-3-2-4-6-14/h2-8,12-13,19,21-22H,9-11H2,1H3,(H,23,24) INCHIAUX=LBXPCBAESWWNIQ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350544 SCANS=7517 54.187988 52785.097656 65.040062 67386.445312 87.683693 58171.164062 92.549767 235449.0 95.721733 58816.332031 101.244827 67941.78125 103.054932 102377.117188 115.054237 112437.429688 117.056473 69892.296875 130.064575 416481.40625 131.072815 468198.03125 132.065109 241734.90625 132.080734 3493978.0 142.064621 207069.5 143.072754 1210635.875 144.080933 337630.3125 146.096649 127343.960938 147.067551 129282.429688 147.080322 181757.359375 148.075439 1182889.5 150.091125 171819.140625 159.05394 89156.679688 159.067749 4465376.5 159.081085 167500.125 162.091171 11041090.0 174.023392 122363.078125 174.05957 1071338.625 174.066727 915564.0 174.091217 174175216.0 174.115952 883729.25 174.122604 1060238.75 174.149796 240756.921875 174.167328 132180.34375 178.086182 1757513.0 204.102402 147819.328125 293.165649 133535.765625 310.132019 220905.9375 322.141449 130587.726562 339.169708 3894593.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350545 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-8-4-5-9-17-14(16)18-12(13(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,19,20)(H3,16,17,18) INCHIAUX=HCZAQDRMVKJAGC-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350545 SCANS=7518 58.33987 3700.656006 60.056461 92205.953125 66.315643 3696.879395 69.040413 3784.10498 69.794388 4358.103516 70.065979 4884.373047 71.982643 8989.557617 72.081528 92418.09375 72.085327 2442.648682 82.674744 3675.196777 84.081413 32646.205078 85.018898 6359.957031 86.01532 18933.615234 86.0718 5270.73584 86.096764 4947.288574 90.977226 6793.314941 91.054771 64672.722656 92.55162 14455.0 97.076431 71965.390625 101.094887 4637.602539 114.102814 929055.9375 114.111504 6215.589355 115.110512 5349.397461 126.102531 12876.707031 127.086449 6454.385254 128.070694 15134.037109 128.117828 10127.411133 130.046494 4677.480469 130.086288 15829.927734 131.048706 10280.355469 131.12912 194625.75 131.139252 5026.601562 144.081146 5819.864258 144.113113 137707.875 144.121689 2419.753174 145.144821 14691.494141 146.081604 4311.804688 148.034149 16262.154297 150.129852 4237.548828 154.098618 4266.995605 166.085983 5444.858398 172.108231 9769.06543 174.111847 9787.974609 174.127594 515314.0625 176.035172 19755.384766 176.143463 17820.855469 188.126663 36984.078125 196.034744 17460.416016 197.038269 32661.289062 202.120712 5123.137695 211.034027 173385.3125 211.054169 10307.634766 216.1492 27805.660156 217.132843 28450.269531 219.148849 14369.133789 220.132919 803591.625 233.175568 16836.626953 234.160004 7222.844238 235.192108 8360.358398 237.160736 5586.51123 244.143921 5833.40918 245.127747 6600.52832 250.122101 5792.959473 262.125641 6209.416992 262.154602 152531.96875 265.838287 4787.112305 276.220673 4490.513672 279.117523 16753.8125 279.129791 8240.9375 279.181183 2148589.0 279.262726 6225.928711 END IONS BEGIN IONS TITLE=CCMSLIB00016350546 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-8-4-5-9-17-14(16)18-12(13(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,19,20)(H3,16,17,18) INCHIAUX=HCZAQDRMVKJAGC-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350546 SCANS=7519 52.289108 21908.880859 52.453751 22803.222656 54.439018 20683.816406 55.802399 21110.193359 60.056461 188615.75 63.27343 21376.882812 69.070518 23921.070312 69.794167 27394.841797 71.982803 71600.414062 73.064201 68510.0625 84.081352 1572548.75 84.085373 22129.082031 85.018982 100680.703125 85.065224 50723.792969 86.015503 173141.09375 86.071907 32232.033203 86.097031 394405.0625 89.959618 23043.835938 91.050117 62939.671875 91.05471 3215834.0 92.549713 67350.039062 94.674606 24741.419922 99.091766 56284.875 101.095032 407636.21875 108.081146 140603.734375 111.091927 142130.75 112.075996 228256.296875 115.110619 29772.714844 126.102623 662056.3125 127.08654 468174.5625 128.070404 118429.398438 128.11821 878148.6875 128.127335 57017.777344 129.102219 50732.589844 130.086182 1085394.25 144.089844 44248.828125 144.113007 8224263.0 148.034317 562605.6875 154.097427 174867.03125 155.081009 48509.945312 172.107697 407577.5 174.127487 404076.78125 174.141113 39272.28125 176.143143 1136348.25 188.126572 1627548.375 188.144104 35484.695312 192.960541 33356.792969 201.138412 68228.453125 211.034088 150855.578125 216.149307 332847.25 218.16478 303613.15625 219.14888 885501.125 220.132874 1271292.625 220.154648 38318.917969 220.401016 27627.558594 233.175491 28222.792969 234.159836 113934.875 235.191452 314349.5625 237.159805 146526.859375 243.160782 35278.625 261.170593 77620.132812 262.125977 55844.90625 262.154572 1447262.625 279.117798 140893.21875 279.129974 104548.640625 279.181091 19408566.0 279.244293 138591.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350547 PEPMASS=301.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-8-4-5-9-17-14(16)18-12(13(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H,19,20)(H3,16,17,18) INCHIAUX=HCZAQDRMVKJAGC-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350547 SCANS=7520 56.194721 1680.662598 59.381531 1759.397339 59.968578 1883.738403 65.78035 1971.846069 75.290092 4754.462402 92.55304 2268.782715 93.803223 2152.96875 94.038017 2599.671387 98.493057 2055.010742 98.665573 2097.469238 106.062943 7011.344238 110.238747 2170.772461 127.803749 2486.533447 139.149368 2494.664062 149.068619 35704.132812 150.09993 10642.945312 152.06781 8031.248047 165.110306 4499.549805 166.09494 218052.640625 176.06575 17630.355469 176.079224 243294.71875 177.063385 5659.410645 189.523209 2004.834106 192.0979 6997.841309 194.090561 11634.467773 196.109085 3787.850098 204.852585 2411.305176 209.100418 12768.650391 210.108276 6269.013672 213.13707 2454.369385 213.853134 2173.47998 214.133698 10883.838867 239.11496 7618.528809 241.131104 27416.183594 242.114914 77051.085938 255.120468 6687.369141 255.157959 29227.310547 257.171417 4624.474121 259.141357 39268.511719 260.033081 3095.244873 260.067322 12671.476562 260.138428 7136.773438 265.143127 6200.938965 266.124176 4843.099121 283.12265 4905.772461 283.152557 73031.070312 284.136414 92567.046875 284.167633 4739.442383 301.162994 1285237.375 301.233307 7437.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016350548 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-14(16)18-9-5-4-8-17-12(13(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,19,20)(H4,15,16,18) INCHIAUX=OLMLKRDETDNGQU-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350548 SCANS=7521 58.33987 3700.656006 60.056461 92205.953125 66.315643 3696.879395 69.040413 3784.10498 69.794388 4358.103516 70.065979 4884.373047 71.982643 8989.557617 72.081528 92418.09375 72.085327 2442.648682 82.674744 3675.196777 84.081413 32646.205078 85.018898 6359.957031 86.01532 18933.615234 86.0718 5270.73584 86.096764 4947.288574 90.977226 6793.314941 91.054771 64672.722656 92.55162 14455.0 97.076431 71965.390625 101.094887 4637.602539 114.102814 929055.9375 114.111504 6215.589355 115.110512 5349.397461 126.102531 12876.707031 127.086449 6454.385254 128.070694 15134.037109 128.117828 10127.411133 130.046494 4677.480469 130.086288 15829.927734 131.048706 10280.355469 131.12912 194625.75 131.139252 5026.601562 144.081146 5819.864258 144.113113 137707.875 144.121689 2419.753174 145.144821 14691.494141 146.081604 4311.804688 148.034149 16262.154297 150.129852 4237.548828 154.098618 4266.995605 166.085983 5444.858398 172.108231 9769.06543 174.111847 9787.974609 174.127594 515314.0625 176.035172 19755.384766 176.143463 17820.855469 188.126663 36984.078125 196.034744 17460.416016 197.038269 32661.289062 202.120712 5123.137695 211.034027 173385.3125 211.054169 10307.634766 216.1492 27805.660156 217.132843 28450.269531 219.148849 14369.133789 220.132919 803591.625 233.175568 16836.626953 234.160004 7222.844238 235.192108 8360.358398 237.160736 5586.51123 244.143921 5833.40918 245.127747 6600.52832 250.122101 5792.959473 262.125641 6209.416992 262.154602 152531.96875 265.838287 4787.112305 276.220673 4490.513672 279.117523 16753.8125 279.129791 8240.9375 279.181183 2148589.0 279.262726 6225.928711 END IONS BEGIN IONS TITLE=CCMSLIB00016350549 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-14(16)18-9-5-4-8-17-12(13(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,19,20)(H4,15,16,18) INCHIAUX=OLMLKRDETDNGQU-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350549 SCANS=7522 52.289108 21908.880859 52.453751 22803.222656 54.439018 20683.816406 55.802399 21110.193359 60.056461 188615.75 63.27343 21376.882812 69.070518 23921.070312 69.794167 27394.841797 71.982803 71600.414062 73.064201 68510.0625 84.081352 1572548.75 84.085373 22129.082031 85.018982 100680.703125 85.065224 50723.792969 86.015503 173141.09375 86.071907 32232.033203 86.097031 394405.0625 89.959618 23043.835938 91.050117 62939.671875 91.05471 3215834.0 92.549713 67350.039062 94.674606 24741.419922 99.091766 56284.875 101.095032 407636.21875 108.081146 140603.734375 111.091927 142130.75 112.075996 228256.296875 115.110619 29772.714844 126.102623 662056.3125 127.08654 468174.5625 128.070404 118429.398438 128.11821 878148.6875 128.127335 57017.777344 129.102219 50732.589844 130.086182 1085394.25 144.089844 44248.828125 144.113007 8224263.0 148.034317 562605.6875 154.097427 174867.03125 155.081009 48509.945312 172.107697 407577.5 174.127487 404076.78125 174.141113 39272.28125 176.143143 1136348.25 188.126572 1627548.375 188.144104 35484.695312 192.960541 33356.792969 201.138412 68228.453125 211.034088 150855.578125 216.149307 332847.25 218.16478 303613.15625 219.14888 885501.125 220.132874 1271292.625 220.154648 38318.917969 220.401016 27627.558594 233.175491 28222.792969 234.159836 113934.875 235.191452 314349.5625 237.159805 146526.859375 243.160782 35278.625 261.170593 77620.132812 262.125977 55844.90625 262.154572 1447262.625 279.117798 140893.21875 279.129974 104548.640625 279.181091 19408566.0 279.244293 138591.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350550 PEPMASS=301.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-14(16)18-9-5-4-8-17-12(13(19)20)10-11-6-2-1-3-7-11/h1-3,6-7,12,17H,4-5,8-10H2,(H,19,20)(H4,15,16,18) INCHIAUX=OLMLKRDETDNGQU-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350550 SCANS=7523 56.194721 1680.662598 59.381531 1759.397339 59.968578 1883.738403 65.78035 1971.846069 75.290092 4754.462402 92.55304 2268.782715 93.803223 2152.96875 94.038017 2599.671387 98.493057 2055.010742 98.665573 2097.469238 106.062943 7011.344238 110.238747 2170.772461 127.803749 2486.533447 139.149368 2494.664062 149.068619 35704.132812 150.09993 10642.945312 152.06781 8031.248047 165.110306 4499.549805 166.09494 218052.640625 176.06575 17630.355469 176.079224 243294.71875 177.063385 5659.410645 189.523209 2004.834106 192.0979 6997.841309 194.090561 11634.467773 196.109085 3787.850098 204.852585 2411.305176 209.100418 12768.650391 210.108276 6269.013672 213.13707 2454.369385 213.853134 2173.47998 214.133698 10883.838867 239.11496 7618.528809 241.131104 27416.183594 242.114914 77051.085938 255.120468 6687.369141 255.157959 29227.310547 257.171417 4624.474121 259.141357 39268.511719 260.033081 3095.244873 260.067322 12671.476562 260.138428 7136.773438 265.143127 6200.938965 266.124176 4843.099121 283.12265 4905.772461 283.152557 73031.070312 284.136414 92567.046875 284.167633 4739.442383 301.162994 1285237.375 301.233307 7437.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016350551 PEPMASS=325.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O5/c15-14(16)18-23-7-6-10(12(19)20)17-11(13(21)22)8-9-4-2-1-3-5-9/h1-5,10-11,17H,6-8H2,(H,19,20)(H,21,22)(H4,15,16,18)/t10-,11?/m0/s1 INCHIAUX=BENBMNZWOXVQEJ-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350551 SCANS=7524 58.038601 2257.912354 58.04092 12907.523438 60.056389 4822.692871 60.251011 2451.697998 63.828232 2762.515625 72.045082 80277.726562 73.390167 2393.815674 74.060631 13963.706055 76.051231 170515.859375 81.285919 3424.41333 85.019669 2822.923828 90.977013 7136.510742 91.054497 17672.570312 92.547607 3326.834717 92.552803 11378.720703 102.066513 15071.980469 105.070129 7521.819336 116.07357 4635.640625 116.082039 172237.46875 116.090736 3868.162109 118.050034 595641.875 118.063728 7703.310547 120.080963 16245.745117 130.065323 7833.876953 131.049026 5755.849121 132.0802 12334.943359 134.096252 14969.779297 146.096359 3669.801758 158.096298 173319.515625 158.109497 6523.479004 160.043808 12325.174805 160.050247 7051.189941 160.071503 1815749.625 160.098785 11361.416016 160.110336 36466.570312 162.019363 34201.042969 164.014328 26773.916016 166.086227 13031.738281 176.069885 4413.789062 176.092133 4349.604004 176.107071 8145.865234 177.098312 13965.498047 184.001343 454960.53125 185.004028 17811.378906 185.996368 384603.46875 201.638031 2984.911865 204.062393 6553.877441 204.10173 958946.625 220.096695 11067.223633 222.111954 11795.032227 225.02803 4044.241455 235.131882 4618.004395 235.154587 28118.078125 242.590454 4004.844727 244.105011 3291.614258 250.107147 51405.96875 268.117096 5192.371582 269.847717 3212.525391 274.594727 3087.666748 279.144623 72818.804688 283.129822 4816.196777 307.13858 8572.077148 325.150177 753677.9375 325.180237 11858.047852 334.529144 3233.744629 END IONS BEGIN IONS TITLE=CCMSLIB00016350552 PEPMASS=347.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O5/c15-14(16)18-23-7-6-10(12(19)20)17-11(13(21)22)8-9-4-2-1-3-5-9/h1-5,10-11,17H,6-8H2,(H,19,20)(H,21,22)(H4,15,16,18)/t10-,11?/m0/s1 INCHIAUX=BENBMNZWOXVQEJ-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350552 SCANS=7525 50.74836 2327.806641 52.01968 2018.128174 60.928699 2261.422852 81.265244 2599.22876 82.885483 2600.529053 96.005966 2742.986328 96.042038 3210.721924 98.032959 6418.347168 100.000313 2963.696533 110.021156 4405.619629 120.337601 2792.520264 123.00602 2485.760254 124.03698 8192.066406 134.032211 11878.618164 140.021591 4396.368652 140.031662 56448.707031 142.062546 22271.212891 143.046371 4946.985352 149.385483 2722.436279 152.042664 16943.175781 160.072205 7047.489258 164.044388 3275.605713 172.048813 2956.951416 182.053467 183413.890625 183.967178 10105.382812 184.001312 1448738.75 184.035248 10867.037109 185.004501 43546.453125 185.996338 1185785.625 186.050705 16188.379883 188.068207 9929.298828 198.036774 21736.490234 199.080032 48988.792969 202.012665 14273.693359 204.00827 10761.666992 211.033737 56490.703125 225.026672 4951.069336 226.083801 46823.734375 227.022308 3209.453613 238.095154 4226.955078 245.025635 3460.09668 252.569687 2833.130859 255.122543 4556.577148 257.136566 28585.837891 272.05954 4289.169434 272.088959 71054.054688 301.126343 36025.046875 346.965851 3311.296875 347.01004 134662.15625 347.131897 547737.6875 347.251862 3798.875 369.943268 3316.887695 END IONS BEGIN IONS TITLE=CCMSLIB00016350553 PEPMASS=325.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c15-10(12(19)20)6-7-23-18-14(16)17-11(13(21)22)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,19,20)(H,21,22)(H3,16,17,18)/t10-,11?/m0/s1 INCHIAUX=LSXSISLAFRSSNY-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350553 SCANS=7526 58.038601 2257.912354 58.04092 12907.523438 60.056389 4822.692871 60.251011 2451.697998 63.828232 2762.515625 72.045082 80277.726562 73.390167 2393.815674 74.060631 13963.706055 76.051231 170515.859375 81.285919 3424.41333 85.019669 2822.923828 90.977013 7136.510742 91.054497 17672.570312 92.547607 3326.834717 92.552803 11378.720703 102.066513 15071.980469 105.070129 7521.819336 116.07357 4635.640625 116.082039 172237.46875 116.090736 3868.162109 118.050034 595641.875 118.063728 7703.310547 120.080963 16245.745117 130.065323 7833.876953 131.049026 5755.849121 132.0802 12334.943359 134.096252 14969.779297 146.096359 3669.801758 158.096298 173319.515625 158.109497 6523.479004 160.043808 12325.174805 160.050247 7051.189941 160.071503 1815749.625 160.098785 11361.416016 160.110336 36466.570312 162.019363 34201.042969 164.014328 26773.916016 166.086227 13031.738281 176.069885 4413.789062 176.092133 4349.604004 176.107071 8145.865234 177.098312 13965.498047 184.001343 454960.53125 185.004028 17811.378906 185.996368 384603.46875 201.638031 2984.911865 204.062393 6553.877441 204.10173 958946.625 220.096695 11067.223633 222.111954 11795.032227 225.02803 4044.241455 235.131882 4618.004395 235.154587 28118.078125 242.590454 4004.844727 244.105011 3291.614258 250.107147 51405.96875 268.117096 5192.371582 269.847717 3212.525391 274.594727 3087.666748 279.144623 72818.804688 283.129822 4816.196777 307.13858 8572.077148 325.150177 753677.9375 325.180237 11858.047852 334.529144 3233.744629 END IONS BEGIN IONS TITLE=CCMSLIB00016350554 PEPMASS=347.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H20N4O5/c15-10(12(19)20)6-7-23-18-14(16)17-11(13(21)22)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,19,20)(H,21,22)(H3,16,17,18)/t10-,11?/m0/s1 INCHIAUX=LSXSISLAFRSSNY-VUWPPUDQSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350554 SCANS=7527 50.74836 2327.806641 52.01968 2018.128174 60.928699 2261.422852 81.265244 2599.22876 82.885483 2600.529053 96.005966 2742.986328 96.042038 3210.721924 98.032959 6418.347168 100.000313 2963.696533 110.021156 4405.619629 120.337601 2792.520264 123.00602 2485.760254 124.03698 8192.066406 134.032211 11878.618164 140.021591 4396.368652 140.031662 56448.707031 142.062546 22271.212891 143.046371 4946.985352 149.385483 2722.436279 152.042664 16943.175781 160.072205 7047.489258 164.044388 3275.605713 172.048813 2956.951416 182.053467 183413.890625 183.967178 10105.382812 184.001312 1448738.75 184.035248 10867.037109 185.004501 43546.453125 185.996338 1185785.625 186.050705 16188.379883 188.068207 9929.298828 198.036774 21736.490234 199.080032 48988.792969 202.012665 14273.693359 204.00827 10761.666992 211.033737 56490.703125 225.026672 4951.069336 226.083801 46823.734375 227.022308 3209.453613 238.095154 4226.955078 245.025635 3460.09668 252.569687 2833.130859 255.122543 4556.577148 257.136566 28585.837891 272.05954 4289.169434 272.088959 71054.054688 301.126343 36025.046875 346.965851 3311.296875 347.01004 134662.15625 347.131897 547737.6875 347.251862 3798.875 369.943268 3316.887695 END IONS BEGIN IONS TITLE=CCMSLIB00016350555 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H19NO4/c19-15-7-6-13(11-16(15)20)8-9-18-14(17(21)22)10-12-4-2-1-3-5-12/h1-7,11,14,18-20H,8-10H2,(H,21,22) INCHIAUX=SNQDLRGIJVTAEG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350555 SCANS=7528 51.024101 3082.598389 63.02404 3275.094482 65.039818 10497.334961 69.992493 2583.132568 71.427452 2556.53418 71.632622 3095.52417 74.731194 3085.809326 77.039513 2732.408936 81.070351 6405.956055 91.054733 388385.5 92.551666 7748.414062 92.8983 3141.19458 93.070221 3763.851074 103.054764 10759.676758 105.033508 4354.43457 105.070084 28387.474609 107.049812 7930.955566 109.065086 45927.757812 110.417847 3531.219971 118.065269 3476.216309 119.049309 422749.21875 120.062866 5004.25293 120.08091 734991.875 121.064957 64037.335938 131.049149 27131.359375 132.080719 53601.226562 135.043686 5242.664551 137.012726 7434.013184 137.031311 18379.503906 137.037506 51510.894531 137.042587 40558.628906 137.059601 7669500.5 137.081604 43407.90625 137.100494 10237.201172 139.039093 3325.896484 149.059616 38393.625 164.070312 18902.849609 166.086075 1011539.375 174.090683 9145.960938 178.086334 20901.607422 181.100906 7924.810547 210.127899 11276.898438 239.106354 5145.685059 241.126678 3196.060791 256.132782 507944.15625 284.128113 11712.691406 302.046417 4991.283203 302.067383 10384.064453 302.138184 1691305.25 302.192474 43671.105469 302.210358 5793.862793 END IONS BEGIN IONS TITLE=CCMSLIB00016350556 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H19NO4/c19-15-7-6-13(11-16(15)20)8-9-18-14(17(21)22)10-12-4-2-1-3-5-12/h1-7,11,14,18-20H,8-10H2,(H,21,22) INCHIAUX=SNQDLRGIJVTAEG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350556 SCANS=7529 51.331612 1555.805664 51.853539 1776.65686 57.676392 1911.79895 69.914749 2365.804932 81.694107 2104.213379 86.706459 2151.558838 89.384804 2085.875 89.631767 2100.219727 91.054733 295970.75 92.54792 5260.132812 92.554031 8411.168945 95.060707 4416.053223 99.282043 1979.755371 102.091721 17211.667969 105.070267 27634.039062 108.080963 4839.227539 122.096527 37871.214844 123.117081 6588.419922 127.086418 2962.202148 129.598022 2094.121094 130.065231 5522.290039 135.044235 7664.064453 144.080673 35826.496094 147.043976 5675.720703 148.038086 2457.007324 151.034714 2285.679199 151.062759 4030.607422 152.038727 2335.240479 152.070496 2572.739746 153.054306 12440.836914 154.15094 11128.572266 156.080933 3549.142334 158.059952 2819.353027 158.096161 4147.390625 160.398804 2512.87207 161.107376 8430.282227 163.038773 5158.232422 164.070541 4327.814941 165.054214 2458.924072 167.085541 4010.32373 168.08017 5541.352051 171.091415 85285.148438 171.113144 2631.035889 175.038361 8233.65332 176.070297 3454.046631 179.085419 5134.484375 181.088989 7778.472656 181.161835 10801.84082 193.064133 3788.702637 195.065567 8685.762695 207.064697 11047.421875 207.081177 9266.904297 208.076202 13386.941406 211.074783 17698.417969 214.134079 7860.702148 225.073929 1540.302734 225.090637 86055.78125 242.117065 123555.203125 243.101105 32504.962891 248.333389 2151.514404 253.08638 5438.994141 256.143097 2266.811768 256.180939 10410.952148 285.115082 14672.458008 285.13797 17260.669922 302.137756 158214.71875 302.189636 22177.083984 302.270813 3661.881104 302.304688 3357.740723 END IONS BEGIN IONS TITLE=CCMSLIB00016350557 PEPMASS=324.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H19NO4/c19-15-7-6-13(11-16(15)20)8-9-18-14(17(21)22)10-12-4-2-1-3-5-12/h1-7,11,14,18-20H,8-10H2,(H,21,22) INCHIAUX=SNQDLRGIJVTAEG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350557 SCANS=7530 52.9468 2025.634277 60.633789 2353.894043 62.59304 2422.264893 79.212341 2424.487793 89.189301 2299.843262 91.054703 6332.780762 92.058571 2769.033691 92.549347 2792.51123 102.90815 2623.677979 108.044579 3500.25293 115.053993 2959.193359 115.35553 2160.583252 133.084625 3320.139648 134.059448 5015.597656 135.062943 2672.308594 143.046753 3198.553467 146.059357 3763.619629 147.063782 3423.171631 159.041794 4325.165527 160.075562 13429.919922 161.078568 8929.014648 170.059631 3108.44873 171.065582 2886.625488 175.097351 8656.210938 176.06839 45801.820312 177.073517 4417.5625 206.106781 3008.890137 216.065536 6094.703613 217.068817 6047.913086 232.082718 2792.378174 233.117218 4149.047852 234.087418 5627.125488 235.096222 13682.763672 236.101974 26121.412109 247.09552 3687.487793 248.106628 35137.066406 249.110138 223228.9375 250.119705 74889.789062 251.125717 291462.15625 252.120804 79093.007812 260.106689 12859.823242 261.109985 182610.453125 262.080994 5298.09082 262.118896 12111.097656 263.125732 74459.929688 269.621826 3260.290283 276.102112 9870.688477 277.104919 134035.53125 277.135376 4404.18457 277.343262 2528.276123 278.110138 4542.328613 278.135986 17489.621094 280.091003 7707.336426 280.151703 13112.816406 281.098053 3060.556396 289.105438 27397.59375 294.112091 81000.195312 295.115417 1105928.875 295.169128 6003.672363 295.182709 6112.611816 303.009583 2568.045166 306.110199 10528.040039 307.115295 337583.6875 307.152832 4608.883789 324.040802 7756.247559 324.118713 1027004.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350558 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) INCHIAUX=HHPVLEPTDWRGIN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350558 SCANS=7531 51.023899 44342.75 54.869389 26737.910156 56.050289 42561.65625 60.956711 20519.84375 65.039513 54614.839844 70.686707 23986.738281 71.630562 20084.382812 87.100487 27295.523438 91.029602 36525.675781 91.042923 167174.671875 91.054733 24859782.0 91.066727 163358.90625 91.069847 35611.101562 92.058006 484339.96875 92.063293 47681.550781 92.550056 44662.628906 102.05526 564243.5 105.070396 72798.382812 112.087181 32137.167969 116.070953 88960.109375 118.065292 47884.023438 118.073502 28689.380859 119.068604 35396.835938 120.07383 23433.384766 120.080856 1480110.875 121.065086 116179.90625 121.075668 59378.863281 121.084297 1365639.0 121.097504 34131.886719 123.445702 24263.640625 132.080673 340102.59375 133.084259 340403.03125 137.059402 71442.3125 144.080673 4345097.5 145.04921 87658.460938 145.084122 6111008.0 145.096375 44358.726562 146.096222 1035230.6875 147.080399 30667.726562 149.059433 156025.5625 164.10704 105211.96875 174.090805 170347.578125 188.142075 28437.970703 192.101654 7809851.5 195.999954 27893.851562 206.098724 46960.597656 206.117279 414803.3125 210.112366 364303.90625 234.087967 37361.207031 234.112061 1309303.0 234.148926 62549.554688 235.130753 226027.71875 252.122467 4479242.5 252.156754 1036397.3125 252.176422 17893.246094 252.195312 89883.140625 252.24205 184274.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016350559 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) INCHIAUX=HHPVLEPTDWRGIN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350559 SCANS=7532 50.016121 79610.679688 51.023979 58911.425781 52.891201 41303.007812 56.050339 90288.640625 65.039307 146059.328125 67.786568 51007.175781 80.518646 51575.390625 84.044777 55218.175781 91.033012 111540.171875 91.036179 54138.523438 91.039703 134686.0625 91.0429 385154.125 91.054764 58272404.0 91.064003 234122.390625 91.066711 375556.125 91.077187 51911.90625 91.079247 44850.875 92.549744 83740.601562 102.05529 1345902.0 110.271843 53548.316406 116.070641 148883.84375 121.527397 55273.710938 129.700806 58518.910156 144.081055 142414.796875 145.049408 387812.9375 146.096344 2631046.25 147.079865 61541.523438 164.106903 355316.0 174.091232 354404.46875 192.088654 335627.65625 192.101685 17210584.0 206.117264 857965.625 210.112213 826130.75 230.44046 59984.808594 234.088242 86981.148438 234.112167 2883105.5 234.13649 72178.523438 252.122681 9832262.0 252.17746 73333.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350560 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) INCHIAUX=HHPVLEPTDWRGIN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350560 SCANS=7533 59.500221 186622.84375 63.029701 284154.0625 69.03466 988113.125 84.315536 194776.3125 86.060547 670113.6875 87.044594 23489270.0 91.055 796037.1875 92.551903 556601.9375 94.341728 217913.796875 98.58889 228840.21875 103.054482 2409951.75 104.071022 316644.9375 105.070168 1143574.5 107.049377 1136335.5 114.054802 413223.875 120.080902 38574996.0 120.090179 254912.21875 125.75544 200054.953125 131.049088 4962571.0 131.085526 1109490.625 132.081055 341450.125 142.049698 566872.125 143.085236 630014.25 144.080536 426827.15625 149.059494 2383265.25 159.080307 3402902.5 160.060364 368598.125 160.112015 1754745.125 166.071564 511189.65625 166.08606 18374170.0 166.100708 486825.25 170.096161 4188721.75 171.080124 2607265.75 185.308563 206321.796875 188.061356 421820.4375 188.071793 1135369.125 188.078659 939226.5 188.106781 167734992.0 188.134903 995602.0 188.141861 1323898.0 206.11731 95377520.0 206.157257 650606.875 216.100922 423814.09375 224.107132 413642.53125 234.111908 2386795.75 252.067062 1244162.875 252.122635 125281840.0 252.165466 636630.0 252.177109 1069360.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350561 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-4-8-14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) INCHIAUX=HHPVLEPTDWRGIN-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350561 SCANS=7534 53.48048 2625.78418 55.76965 2629.97876 68.524193 3159.830322 71.991951 3127.439453 73.19664 2909.300049 74.068649 2918.085205 78.981949 2796.691895 81.408653 3040.012695 83.060097 15628.550781 92.550888 4182.322754 95.060738 33346.738281 96.925041 2949.406738 109.026337 67440.164062 120.080421 4343.628906 126.052559 93738.890625 126.102097 7153.576172 133.407257 3214.670166 134.096024 21169.521484 137.059341 16072.651367 146.085693 5013.336914 146.096298 70037.257812 154.08548 3698.421143 163.120361 2924.024414 172.0961 4031.431641 180.101151 11176.019531 183.049362 7077.394043 188.067993 37514.472656 192.101746 66173.453125 206.040283 3508.611816 212.10321 3705.201172 214.134125 5912.812012 228.099625 12822.598633 228.149246 413237.4375 256.03891 10362.227539 256.094025 1508193.0 256.137146 12224.666992 256.150269 8597.644531 274.054443 24660.9375 274.104797 1901557.875 274.150055 257447.296875 274.183563 6227.841797 274.253387 12716.194336 293.69696 3293.635254 END IONS BEGIN IONS TITLE=CCMSLIB00016350562 PEPMASS=260.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H17N3O2/c18-14(19)13(8-11-4-2-1-3-5-11)16-7-6-12-9-15-10-17-12/h1-5,9-10,13,16H,6-8H2,(H,15,17)(H,18,19) INCHIAUX=SSMHQDMXUGOECA-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350562 SCANS=7535 50.40102 125457.882812 53.53249 884333.4375 60.445389 147555.203125 65.033737 429501.71875 65.685272 195402.8125 67.856178 154955.359375 68.050392 362084.25 82.053703 414989.375 83.060944 19391122.0 83.065041 298275.0625 92.551979 459350.25 95.060783 42670348.0 97.54496 179547.328125 103.054573 215854.875 105.070084 1426265.625 110.071198 256932.40625 112.087067 1759754.0 113.0709 349360.5625 119.073029 221518.53125 120.080856 10109263.0 122.071404 514576.8125 123.079399 552872.375 124.087471 241707.375 132.080673 11964747.0 166.086334 858028.8125 170.097107 248915.703125 178.086273 1932284.625 185.106735 906813.5 197.106628 870541.4375 214.052948 549005.625 214.078247 1072349.375 214.09108 3213718.25 214.099487 2770424.0 214.133591 421571744.0 214.167435 1710674.5 214.176682 2991006.0 214.188568 1075405.25 214.200821 430202.4375 242.128647 651207.3125 260.081787 1262806.375 260.094727 975020.0625 260.138916 193565632.0 260.196442 1188119.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350563 PEPMASS=282.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H17N3O2/c18-14(19)13(8-11-4-2-1-3-5-11)16-7-6-12-9-15-10-17-12/h1-5,9-10,13,16H,6-8H2,(H,15,17)(H,18,19) INCHIAUX=SSMHQDMXUGOECA-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350563 SCANS=7536 63.610271 14558.069336 69.973633 14109.791016 70.52877 87070.007812 71.289787 14450.52832 74.708252 16705.773438 79.678703 16188.536133 80.480019 16106.722656 92.550827 30680.279297 117.04245 385380.84375 118.037827 34858.488281 118.050179 262560.34375 119.021317 19094.919922 134.068771 6495185.0 134.089706 44195.328125 143.046555 51037.28125 146.068466 51626.085938 147.07663 56611.691406 156.07814 135100.40625 167.334015 16505.044922 188.068314 103940.46875 191.066452 184441.8125 197.025543 19740.675781 200.068069 315047.5625 214.134033 106879.710938 235.684448 21314.730469 236.115387 689091.25 238.130234 22589.859375 254.125717 190798.015625 264.110138 420436.09375 282.018951 50081.011719 282.055634 251348.421875 282.070648 182143.109375 282.120789 37742988.0 282.17215 208549.40625 282.185638 269012.3125 282.204681 75997.414062 282.242767 25602.851562 282.255188 19957.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016350564 PEPMASS=337.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-16(18)19-9-5-4-8-12(14(21)22)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,21,22)(H,23,24)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=ZVVNIANDKCLBKO-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350564 SCANS=7537 51.750969 4630.630371 52.098309 3882.468506 60.0564 26519.279297 65.244743 5688.79248 73.064377 12429.500977 77.201424 4930.786621 79.8106 4003.958008 82.065613 5279.873047 84.081337 370331.5 84.085564 4657.447754 84.295197 7881.895996 85.065338 30771.029297 85.201553 4999.222168 86.071739 21426.351562 86.097023 48258.257812 87.079376 9904.417969 92.549553 8506.196289 96.081284 46176.175781 97.076088 9353.799805 99.092041 138213.1875 100.087273 5015.778809 101.09507 56272.097656 102.09153 8994.926758 105.069832 8316.833008 109.076332 13558.547852 111.091858 22935.261719 112.076088 13211.956055 113.589577 5616.356445 114.091454 18308.548828 115.110229 6235.083984 120.080803 49315.273438 126.093361 7655.248535 126.102631 131030.054688 127.086578 144672.8125 128.069977 6513.030273 128.118195 85802.734375 130.086182 75257.632812 132.08078 21705.761719 133.084686 14461.595703 134.09642 7840.82666 135.091522 10796.143555 140.070526 20776.181641 144.089706 14273.106445 144.113037 2361671.25 144.131134 8093.492188 144.136703 18478.697266 145.14444 86674.601562 146.060135 5253.333008 147.091629 28123.066406 148.075363 5702.241211 158.192276 5537.097656 166.085724 24909.382812 172.096481 3984.172852 172.107819 161433.875 172.122589 6632.719238 173.116364 35480.820312 174.123505 37718.652344 185.684799 4809.165039 186.127686 28431.728516 188.126526 151582.296875 188.143295 223520.21875 189.134384 1691931.375 189.16954 12030.231445 201.138016 8185.088379 203.154297 7819.695312 204.139282 5352.986816 205.16954 5846.958984 213.138596 10928.057617 215.153488 5935.078613 216.136948 6750.010254 228.150009 6012.426758 229.133163 19581.677734 230.165115 69655.773438 231.148895 282268.53125 232.132919 295631.15625 234.148697 12310.433594 247.165558 6718.061523 247.191437 219974.765625 248.175354 7563.95166 249.159363 24322.875 250.0121 6817.028809 250.050415 305436.03125 257.174988 7423.759277 259.143402 39207.949219 268.047546 11578.09082 274.15451 222628.0625 275.138611 261433.5 275.183319 7994.743164 276.170532 7992.666504 277.153748 45548.914062 278.138 30292.447266 291.179901 26447.503906 292.164978 71855.679688 293.19696 15804.975586 295.164734 20609.191406 296.055817 181188.78125 306.456573 5392.365234 314.052948 15775.417969 320.160004 55876.453125 337.031647 6064.829102 337.102478 29478.195312 337.119049 26736.326172 337.18634 4169221.75 337.25354 20575.337891 337.270844 32773.125 337.294983 9530.943359 342.579193 6257.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016350565 PEPMASS=337.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-16(18)19-9-5-4-8-12(14(21)22)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,21,22)(H,23,24)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=ZVVNIANDKCLBKO-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350565 SCANS=7538 50.076778 2019.099609 51.04668 2305.106201 51.892929 2025.271362 55.82296 2464.141846 60.056351 8981.272461 73.064308 5529.724609 81.32962 2732.45459 82.065582 3151.85498 83.632011 2665.141357 84.076263 6448.789062 84.081337 128636.84375 84.295242 3241.994385 85.065117 13495.366211 86.071838 7894.429688 86.096977 20732.210938 90.971703 3007.523682 90.977173 46786.699219 91.980469 9147.283203 92.549599 8115.207031 92.554939 5334.503906 95.669197 2805.19873 96.081177 14001.498047 99.092087 46894.628906 100.086517 3655.062256 101.095123 23073.419922 102.091797 5853.281738 109.075882 2738.730957 111.091972 9279.510742 112.075912 4486.887695 114.091202 6001.830078 115.341171 2950.505371 120.080856 17910.484375 126.102623 52188.46875 127.086517 62653.808594 128.118103 30055.607422 130.086166 31267.849609 131.048676 3424.218506 131.128738 3529.221436 132.080811 9567.56543 133.084702 6197.775391 134.096497 4777.936523 135.091553 3639.150146 138.240585 2594.866943 140.070358 5509.759766 144.113022 977092.125 145.144562 35051.929688 147.091415 10444.447266 155.081528 3081.032471 156.112778 4879.762695 158.963898 33864.5 159.967499 21806.693359 166.085587 10592.24707 172.107803 66834.148438 173.115509 9913.719727 174.123795 19456.384766 176.029022 60782.492188 184.001129 41685.910156 186.127945 12756.072266 188.126495 57558.738281 188.14328 96097.203125 189.134369 676661.75 201.138596 4384.996582 203.156097 3318.296875 204.137726 3596.903809 205.105728 2998.841309 205.16806 3218.040283 213.136948 3688.765381 225.644226 2706.960449 226.951752 15770.743164 227.954926 19865.517578 229.13327 8600.806641 230.164886 26657.339844 231.148804 100415.648438 231.17189 5664.423828 232.109482 6432.255859 232.132889 120090.007812 234.148804 5148.872559 247.191208 81933.585938 249.158722 11665.443359 259.143738 14215.02832 274.154602 81910.859375 275.138519 109203.257812 275.184418 5318.465332 276.170593 4496.246094 277.154602 21445.691406 278.138123 15083.366211 291.181488 15363.579102 292.165558 32242.244141 293.197083 10122.730469 295.164398 11390.24707 320.159943 24139.335938 337.033905 3191.765381 337.050201 3538.947998 337.102478 12797.361328 337.18631 1925096.75 337.251312 4398.806641 337.270966 14659.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016350566 PEPMASS=337.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-16(18)19-9-5-4-8-12(14(21)22)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,21,22)(H,23,24)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=ZVVNIANDKCLBKO-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350566 SCANS=7539 51.450611 14539.115234 60.056351 38437.875 61.93927 12858.113281 73.064194 34053.054688 84.081329 821861.4375 84.295181 18633.347656 85.065102 83481.5 86.071678 33518.953125 86.096939 78678.3125 90.976738 25992.919922 92.553284 62724.09375 94.621147 15507.791016 96.081161 91338.46875 97.076508 26816.154297 99.092049 270544.8125 101.0952 134738.484375 102.091743 30307.113281 105.07019 16162.712891 111.091652 44274.0 112.076057 17376.867188 114.091339 29472.884766 115.576828 14929.839844 119.072777 18129.910156 120.080704 116836.28125 126.102608 270674.84375 127.086594 344751.59375 128.069366 17281.519531 128.11821 183636.390625 130.086182 190812.671875 132.080688 53975.496094 134.096466 30286.232422 135.091324 28766.927734 140.070312 48733.4375 144.112991 5423765.5 145.144501 180578.375 147.091461 69553.1875 157.097931 20240.90625 166.086075 58615.265625 172.107864 374754.0625 173.115479 45315.296875 174.123886 91063.914062 175.235916 16486.421875 181.474182 15316.240234 186.127411 102244.875 188.12645 294366.8125 188.143188 448262.28125 189.134338 3654550.25 200.651581 19286.742188 205.169159 22049.347656 213.138229 25737.732422 214.570267 16070.407227 229.133621 43642.152344 230.164536 126386.15625 231.148911 778443.4375 231.172256 36245.667969 232.132858 915373.5 234.148849 38993.261719 247.191269 374444.8125 248.174469 22012.052734 249.159317 95984.921875 259.142883 65259.699219 274.154572 419191.96875 275.106598 18112.087891 275.138245 951890.8125 277.153748 131115.984375 278.136749 104514.414062 291.181732 51530.191406 292.164917 270328.5625 293.196564 29368.521484 295.163605 43936.015625 320.159607 123906.28125 337.102386 79799.140625 337.118164 54596.757812 337.186279 11340371.0 337.252167 63053.160156 337.270477 83814.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350567 PEPMASS=337.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-16(18)19-9-5-4-8-12(14(21)22)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,21,22)(H,23,24)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=ZVVNIANDKCLBKO-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350567 SCANS=7540 54.047218 2542.246338 59.048691 3135.53833 60.056339 14155.016602 60.560501 2544.741455 73.064171 8534.041992 73.306541 3001.05127 84.081337 196130.609375 84.29496 4549.111816 85.06514 12711.792969 86.071709 7774.833984 86.097137 23291.933594 92.553093 6426.304199 96.081146 25875.371094 97.076309 4463.360352 99.092072 65220.949219 100.087387 3327.226074 101.09507 31435.384766 102.091377 9991.953125 105.070068 4075.047363 108.929909 3359.666748 109.076347 5018.939453 111.091751 12812.537109 112.075768 8755.493164 114.091362 8423.661133 120.08094 27238.537109 126.093384 3929.42334 126.102623 71323.71875 127.086609 79662.0625 127.093384 1825.522339 128.071152 3171.483887 128.118332 44590.695312 130.086227 45782.203125 132.080582 13359.126953 133.084015 9526.958984 134.09642 5734.147461 135.091095 7205.094727 139.086105 3476.510742 140.070053 9856.386719 144.089722 7566.776855 144.113022 1298516.0 144.131119 6034.176758 144.135834 7799.189941 145.144608 47169.78125 147.091583 14877.889648 147.112823 4106.12207 154.097122 3595.764404 155.081146 4731.543457 156.112747 5100.91748 166.086472 14718.797852 172.107788 86438.867188 173.115891 11068.462891 174.123489 20191.195312 186.127274 16284.386719 188.126526 73814.117188 188.143234 121037.242188 189.134369 913099.1875 195.262665 3136.758545 198.07637 3280.29541 201.138321 5846.088379 204.138229 5488.634277 213.139023 6318.633301 215.53598 3394.669922 229.13353 12059.419922 230.164505 36966.972656 231.148758 155125.734375 231.172043 7047.813477 232.109772 6757.741699 232.133041 163714.578125 234.148254 9140.844727 247.191513 104496.226562 249.159851 21250.400391 254.735168 3547.692627 259.143341 19147.820312 274.154419 122310.445312 275.138458 147012.71875 275.184357 6725.350586 276.169373 3929.566895 277.153992 26398.902344 278.137268 21348.232422 291.181396 17646.824219 292.164612 47742.539062 293.197174 8507.777344 295.163666 8836.375 320.1604 34516.023438 337.102112 15873.091797 337.119019 12995.717773 337.18634 2451519.75 337.25354 14415.630859 337.270142 17675.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016350568 PEPMASS=359.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-16(18)19-9-5-4-8-12(14(21)22)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13,20H,4-5,8-10H2,(H,21,22)(H,23,24)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=ZVVNIANDKCLBKO-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350568 SCANS=7541 53.600262 4160.517578 61.255241 3779.708496 67.132683 3837.519775 72.393806 3546.110107 73.230949 4559.04248 82.819847 4654.648926 84.081497 11238.9375 88.858353 4631.68457 89.790657 10260.8125 90.977127 92353.054688 91.054527 15153.166992 91.980438 18151.074219 92.548523 7015.002441 92.553741 10840.188477 94.037582 5735.778809 106.062813 10461.990234 108.053963 5014.645508 113.059982 5227.285645 126.102379 20208.427734 128.118179 7587.67627 136.084244 8353.55957 144.112671 16032.161133 148.084106 48889.683594 149.068314 85695.164062 150.052399 26497.330078 150.099655 18580.351562 151.083954 44421.246094 152.067978 33339.3125 158.964035 65805.617188 159.967072 35640.875 165.110809 10963.969727 166.094894 245047.390625 167.126389 23666.033203 169.09407 18127.785156 176.079208 427883.5625 177.0634 22572.970703 188.067993 178573.359375 193.082397 6551.281738 193.106155 54302.570312 194.08989 204826.640625 194.107651 10645.705078 195.098068 7874.996094 196.105408 39576.90625 210.125793 5951.412598 211.116257 902633.1875 224.072845 25361.509766 226.950928 13633.743164 227.151764 25209.099609 227.953903 11443.587891 228.02771 19883.466797 252.146805 19950.357422 253.13179 6502.781738 257.856018 5228.63623 269.151306 4558.633301 269.173157 210264.59375 270.157135 27210.271484 271.142029 22063.927734 280.142181 6332.821289 296.136292 16405.941406 297.168121 30890.613281 299.109253 4140.626953 299.136139 181045.28125 300.122101 27766.8125 313.162811 201373.75 314.15033 5742.505371 315.178101 18299.628906 317.146698 95856.617188 324.131683 15790.058594 341.157593 38198.109375 342.141785 216541.453125 359.076874 19890.894531 359.168274 3041553.5 359.240082 13265.47168 359.261414 19246.488281 381.746796 5208.708496 END IONS BEGIN IONS TITLE=CCMSLIB00016350569 PEPMASS=337.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-12(14(21)22)8-4-5-9-19-16(18)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,17H2,(H,21,22)(H,23,24)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=SECUVWQYCNDBRV-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350569 SCANS=7542 51.750969 4630.630371 52.098309 3882.468506 60.0564 26519.279297 65.244743 5688.79248 73.064377 12429.500977 77.201424 4930.786621 79.8106 4003.958008 82.065613 5279.873047 84.081337 370331.5 84.085564 4657.447754 84.295197 7881.895996 85.065338 30771.029297 85.201553 4999.222168 86.071739 21426.351562 86.097023 48258.257812 87.079376 9904.417969 92.549553 8506.196289 96.081284 46176.175781 97.076088 9353.799805 99.092041 138213.1875 100.087273 5015.778809 101.09507 56272.097656 102.09153 8994.926758 105.069832 8316.833008 109.076332 13558.547852 111.091858 22935.261719 112.076088 13211.956055 113.589577 5616.356445 114.091454 18308.548828 115.110229 6235.083984 120.080803 49315.273438 126.093361 7655.248535 126.102631 131030.054688 127.086578 144672.8125 128.069977 6513.030273 128.118195 85802.734375 130.086182 75257.632812 132.08078 21705.761719 133.084686 14461.595703 134.09642 7840.82666 135.091522 10796.143555 140.070526 20776.181641 144.089706 14273.106445 144.113037 2361671.25 144.131134 8093.492188 144.136703 18478.697266 145.14444 86674.601562 146.060135 5253.333008 147.091629 28123.066406 148.075363 5702.241211 158.192276 5537.097656 166.085724 24909.382812 172.096481 3984.172852 172.107819 161433.875 172.122589 6632.719238 173.116364 35480.820312 174.123505 37718.652344 185.684799 4809.165039 186.127686 28431.728516 188.126526 151582.296875 188.143295 223520.21875 189.134384 1691931.375 189.16954 12030.231445 201.138016 8185.088379 203.154297 7819.695312 204.139282 5352.986816 205.16954 5846.958984 213.138596 10928.057617 215.153488 5935.078613 216.136948 6750.010254 228.150009 6012.426758 229.133163 19581.677734 230.165115 69655.773438 231.148895 282268.53125 232.132919 295631.15625 234.148697 12310.433594 247.165558 6718.061523 247.191437 219974.765625 248.175354 7563.95166 249.159363 24322.875 250.0121 6817.028809 250.050415 305436.03125 257.174988 7423.759277 259.143402 39207.949219 268.047546 11578.09082 274.15451 222628.0625 275.138611 261433.5 275.183319 7994.743164 276.170532 7992.666504 277.153748 45548.914062 278.138 30292.447266 291.179901 26447.503906 292.164978 71855.679688 293.19696 15804.975586 295.164734 20609.191406 296.055817 181188.78125 306.456573 5392.365234 314.052948 15775.417969 320.160004 55876.453125 337.031647 6064.829102 337.102478 29478.195312 337.119049 26736.326172 337.18634 4169221.75 337.25354 20575.337891 337.270844 32773.125 337.294983 9530.943359 342.579193 6257.662109 END IONS BEGIN IONS TITLE=CCMSLIB00016350570 PEPMASS=337.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-12(14(21)22)8-4-5-9-19-16(18)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,17H2,(H,21,22)(H,23,24)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=SECUVWQYCNDBRV-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350570 SCANS=7543 50.076778 2019.099609 51.04668 2305.106201 51.892929 2025.271362 55.82296 2464.141846 60.056351 8981.272461 73.064308 5529.724609 81.32962 2732.45459 82.065582 3151.85498 83.632011 2665.141357 84.076263 6448.789062 84.081337 128636.84375 84.295242 3241.994385 85.065117 13495.366211 86.071838 7894.429688 86.096977 20732.210938 90.971703 3007.523682 90.977173 46786.699219 91.980469 9147.283203 92.549599 8115.207031 92.554939 5334.503906 95.669197 2805.19873 96.081177 14001.498047 99.092087 46894.628906 100.086517 3655.062256 101.095123 23073.419922 102.091797 5853.281738 109.075882 2738.730957 111.091972 9279.510742 112.075912 4486.887695 114.091202 6001.830078 115.341171 2950.505371 120.080856 17910.484375 126.102623 52188.46875 127.086517 62653.808594 128.118103 30055.607422 130.086166 31267.849609 131.048676 3424.218506 131.128738 3529.221436 132.080811 9567.56543 133.084702 6197.775391 134.096497 4777.936523 135.091553 3639.150146 138.240585 2594.866943 140.070358 5509.759766 144.113022 977092.125 145.144562 35051.929688 147.091415 10444.447266 155.081528 3081.032471 156.112778 4879.762695 158.963898 33864.5 159.967499 21806.693359 166.085587 10592.24707 172.107803 66834.148438 173.115509 9913.719727 174.123795 19456.384766 176.029022 60782.492188 184.001129 41685.910156 186.127945 12756.072266 188.126495 57558.738281 188.14328 96097.203125 189.134369 676661.75 201.138596 4384.996582 203.156097 3318.296875 204.137726 3596.903809 205.105728 2998.841309 205.16806 3218.040283 213.136948 3688.765381 225.644226 2706.960449 226.951752 15770.743164 227.954926 19865.517578 229.13327 8600.806641 230.164886 26657.339844 231.148804 100415.648438 231.17189 5664.423828 232.109482 6432.255859 232.132889 120090.007812 234.148804 5148.872559 247.191208 81933.585938 249.158722 11665.443359 259.143738 14215.02832 274.154602 81910.859375 275.138519 109203.257812 275.184418 5318.465332 276.170593 4496.246094 277.154602 21445.691406 278.138123 15083.366211 291.181488 15363.579102 292.165558 32242.244141 293.197083 10122.730469 295.164398 11390.24707 320.159943 24139.335938 337.033905 3191.765381 337.050201 3538.947998 337.102478 12797.361328 337.18631 1925096.75 337.251312 4398.806641 337.270966 14659.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016350571 PEPMASS=337.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-12(14(21)22)8-4-5-9-19-16(18)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,17H2,(H,21,22)(H,23,24)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=SECUVWQYCNDBRV-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350571 SCANS=7544 51.450611 14539.115234 60.056351 38437.875 61.93927 12858.113281 73.064194 34053.054688 84.081329 821861.4375 84.295181 18633.347656 85.065102 83481.5 86.071678 33518.953125 86.096939 78678.3125 90.976738 25992.919922 92.553284 62724.09375 94.621147 15507.791016 96.081161 91338.46875 97.076508 26816.154297 99.092049 270544.8125 101.0952 134738.484375 102.091743 30307.113281 105.07019 16162.712891 111.091652 44274.0 112.076057 17376.867188 114.091339 29472.884766 115.576828 14929.839844 119.072777 18129.910156 120.080704 116836.28125 126.102608 270674.84375 127.086594 344751.59375 128.069366 17281.519531 128.11821 183636.390625 130.086182 190812.671875 132.080688 53975.496094 134.096466 30286.232422 135.091324 28766.927734 140.070312 48733.4375 144.112991 5423765.5 145.144501 180578.375 147.091461 69553.1875 157.097931 20240.90625 166.086075 58615.265625 172.107864 374754.0625 173.115479 45315.296875 174.123886 91063.914062 175.235916 16486.421875 181.474182 15316.240234 186.127411 102244.875 188.12645 294366.8125 188.143188 448262.28125 189.134338 3654550.25 200.651581 19286.742188 205.169159 22049.347656 213.138229 25737.732422 214.570267 16070.407227 229.133621 43642.152344 230.164536 126386.15625 231.148911 778443.4375 231.172256 36245.667969 232.132858 915373.5 234.148849 38993.261719 247.191269 374444.8125 248.174469 22012.052734 249.159317 95984.921875 259.142883 65259.699219 274.154572 419191.96875 275.106598 18112.087891 275.138245 951890.8125 277.153748 131115.984375 278.136749 104514.414062 291.181732 51530.191406 292.164917 270328.5625 293.196564 29368.521484 295.163605 43936.015625 320.159607 123906.28125 337.102386 79799.140625 337.118164 54596.757812 337.186279 11340371.0 337.252167 63053.160156 337.270477 83814.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350572 PEPMASS=337.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-12(14(21)22)8-4-5-9-19-16(18)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,17H2,(H,21,22)(H,23,24)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=SECUVWQYCNDBRV-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350572 SCANS=7545 54.047218 2542.246338 59.048691 3135.53833 60.056339 14155.016602 60.560501 2544.741455 73.064171 8534.041992 73.306541 3001.05127 84.081337 196130.609375 84.29496 4549.111816 85.06514 12711.792969 86.071709 7774.833984 86.097137 23291.933594 92.553093 6426.304199 96.081146 25875.371094 97.076309 4463.360352 99.092072 65220.949219 100.087387 3327.226074 101.09507 31435.384766 102.091377 9991.953125 105.070068 4075.047363 108.929909 3359.666748 109.076347 5018.939453 111.091751 12812.537109 112.075768 8755.493164 114.091362 8423.661133 120.08094 27238.537109 126.093384 3929.42334 126.102623 71323.71875 127.086609 79662.0625 127.093384 1825.522339 128.071152 3171.483887 128.118332 44590.695312 130.086227 45782.203125 132.080582 13359.126953 133.084015 9526.958984 134.09642 5734.147461 135.091095 7205.094727 139.086105 3476.510742 140.070053 9856.386719 144.089722 7566.776855 144.113022 1298516.0 144.131119 6034.176758 144.135834 7799.189941 145.144608 47169.78125 147.091583 14877.889648 147.112823 4106.12207 154.097122 3595.764404 155.081146 4731.543457 156.112747 5100.91748 166.086472 14718.797852 172.107788 86438.867188 173.115891 11068.462891 174.123489 20191.195312 186.127274 16284.386719 188.126526 73814.117188 188.143234 121037.242188 189.134369 913099.1875 195.262665 3136.758545 198.07637 3280.29541 201.138321 5846.088379 204.138229 5488.634277 213.139023 6318.633301 215.53598 3394.669922 229.13353 12059.419922 230.164505 36966.972656 231.148758 155125.734375 231.172043 7047.813477 232.109772 6757.741699 232.133041 163714.578125 234.148254 9140.844727 247.191513 104496.226562 249.159851 21250.400391 254.735168 3547.692627 259.143341 19147.820312 274.154419 122310.445312 275.138458 147012.71875 275.184357 6725.350586 276.169373 3929.566895 277.153992 26398.902344 278.137268 21348.232422 291.181396 17646.824219 292.164612 47742.539062 293.197174 8507.777344 295.163666 8836.375 320.1604 34516.023438 337.102112 15873.091797 337.119019 12995.717773 337.18634 2451519.75 337.25354 14415.630859 337.270142 17675.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016350573 PEPMASS=359.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H24N4O4/c17-12(14(21)22)8-4-5-9-19-16(18)20-13(15(23)24)10-11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10,17H2,(H,21,22)(H,23,24)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=SECUVWQYCNDBRV-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350573 SCANS=7546 53.600262 4160.517578 61.255241 3779.708496 67.132683 3837.519775 72.393806 3546.110107 73.230949 4559.04248 82.819847 4654.648926 84.081497 11238.9375 88.858353 4631.68457 89.790657 10260.8125 90.977127 92353.054688 91.054527 15153.166992 91.980438 18151.074219 92.548523 7015.002441 92.553741 10840.188477 94.037582 5735.778809 106.062813 10461.990234 108.053963 5014.645508 113.059982 5227.285645 126.102379 20208.427734 128.118179 7587.67627 136.084244 8353.55957 144.112671 16032.161133 148.084106 48889.683594 149.068314 85695.164062 150.052399 26497.330078 150.099655 18580.351562 151.083954 44421.246094 152.067978 33339.3125 158.964035 65805.617188 159.967072 35640.875 165.110809 10963.969727 166.094894 245047.390625 167.126389 23666.033203 169.09407 18127.785156 176.079208 427883.5625 177.0634 22572.970703 188.067993 178573.359375 193.082397 6551.281738 193.106155 54302.570312 194.08989 204826.640625 194.107651 10645.705078 195.098068 7874.996094 196.105408 39576.90625 210.125793 5951.412598 211.116257 902633.1875 224.072845 25361.509766 226.950928 13633.743164 227.151764 25209.099609 227.953903 11443.587891 228.02771 19883.466797 252.146805 19950.357422 253.13179 6502.781738 257.856018 5228.63623 269.151306 4558.633301 269.173157 210264.59375 270.157135 27210.271484 271.142029 22063.927734 280.142181 6332.821289 296.136292 16405.941406 297.168121 30890.613281 299.109253 4140.626953 299.136139 181045.28125 300.122101 27766.8125 313.162811 201373.75 314.15033 5742.505371 315.178101 18299.628906 317.146698 95856.617188 324.131683 15790.058594 341.157593 38198.109375 342.141785 216541.453125 359.076874 19890.894531 359.168274 3041553.5 359.240082 13265.47168 359.261414 19246.488281 381.746796 5208.708496 END IONS BEGIN IONS TITLE=CCMSLIB00016350574 PEPMASS=346.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H19NO6/c20-15-7-6-12(10-16(15)21)9-14(18(24)25)19-13(17(22)23)8-11-4-2-1-3-5-11/h1-7,10,13-14,19-21H,8-9H2,(H,22,23)(H,24,25) INCHIAUX=LCBGGEHGQFFHPG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350574 SCANS=7547 53.393501 2164.002197 58.026821 2086.335693 74.171463 2322.957764 75.030243 2582.67041 75.540154 2635.994385 75.587173 2231.597656 80.905869 2344.760742 91.055023 9766.082031 92.548622 5018.412109 92.554703 4792.655762 99.922234 2370.156982 103.055122 10321.921875 105.07029 4286.962402 106.065659 6023.413574 107.049507 12159.788086 111.044403 14658.979492 115.055191 2453.564941 119.073418 10225.426758 120.068329 3938.5625 120.080963 192781.703125 121.064934 3657.448486 123.044609 5855.931641 130.065079 83075.367188 130.074631 3888.468018 131.04924 15627.991211 132.081192 4956.551758 135.044022 84076.984375 137.060242 9361.851562 139.038834 183341.09375 139.049683 4325.362793 144.080658 3632.458496 149.060226 7818.111328 151.062714 121265.46875 151.075195 3903.536621 152.070557 72158.515625 152.082306 4380.04248 153.054459 3713.508057 162.054733 87985.710938 162.068237 3154.336182 163.038879 53664.269531 163.062378 37115.054688 164.070999 2776.430908 166.086182 124702.265625 166.100388 4060.531738 176.07048 22039.378906 178.086487 5894.376465 181.033081 4115.892578 181.036438 1781.753296 181.049362 127202.234375 191.085587 4874.020996 198.075851 6066.192383 208.060196 18720.986328 219.080612 14129.378906 225.091629 5303.077637 237.090576 43739.050781 237.114227 3797.722412 252.102142 3274.872559 254.117203 185391.265625 272.128662 5887.875488 282.111084 4208.594727 283.094055 6029.21875 300.122589 1025454.0625 328.143402 13841.135742 346.083801 4585.05957 346.127563 317202.8125 346.346802 8193.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016350575 PEPMASS=368.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H19NO6/c20-15-7-6-12(10-16(15)21)9-14(18(24)25)19-13(17(22)23)8-11-4-2-1-3-5-11/h1-7,10,13-14,19-21H,8-9H2,(H,22,23)(H,24,25) INCHIAUX=LCBGGEHGQFFHPG-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350575 SCANS=7548 55.976421 2080.247559 60.875038 2674.388672 71.068817 1933.096802 73.322937 2491.626221 92.552963 10394.205078 102.143448 2584.227783 108.610573 2179.470947 111.043617 3059.635254 117.167183 2243.516357 119.072357 4220.361328 126.571327 2220.757568 131.046875 2101.133301 132.080566 6054.525879 133.128494 2415.43335 140.965378 2804.000244 144.074417 2289.29126 153.053925 4923.589844 158.095245 8968.810547 176.10675 2854.04541 188.06813 11757.220703 195.913361 2236.034912 204.082916 4329.115723 204.10173 98336.125 220.057709 11507.436523 222.112183 23783.107422 250.106995 16930.275391 253.945801 3685.904053 268.115967 8620.000977 273.094055 3135.570068 322.130615 26121.847656 368.107758 183465.828125 368.42218 7479.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016350576 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-10(2)8-12(14(17)18)16-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13,16H,8-9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=ZARUZNUDIFOXFQ-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350576 SCANS=7549 60.056461 121712.929688 61.053589 8855.242188 61.059799 11049.823242 69.933678 4421.807129 70.044998 7340.385254 70.066208 4956.826172 71.982841 18072.087891 72.081467 120567.015625 73.084801 51574.074219 84.081398 17211.054688 85.085098 9113.162109 86.015343 54099.273438 86.097008 25429.320312 90.977028 12497.362305 91.054672 24431.873047 92.057953 22808.894531 92.552933 9237.166992 97.076363 69981.742188 98.073792 7355.669434 98.079803 41679.445312 103.054649 13018.367188 105.07016 70140.015625 107.049698 10689.107422 113.225792 4115.32959 114.086243 7294.472168 114.102783 1054879.0 115.099564 72370.671875 115.106239 557798.375 119.073082 15285.618164 120.080833 43542.363281 128.070618 10392.227539 128.1185 9267.030273 129.073761 9529.302734 129.121414 6894.42334 129.557465 3924.641602 130.086197 6781.799316 131.049042 26183.472656 131.090118 6722.875977 131.129028 200689.171875 131.139191 5697.48877 132.052139 7237.034668 132.080688 46885.933594 132.12413 10289.000977 132.133148 103491.109375 144.113068 57061.324219 145.116379 38541.125 146.096436 5570.884766 174.115967 4038.200928 174.127457 184140.125 174.142578 5994.662598 175.13092 699598.6875 176.142822 6838.496582 177.145828 10341.064453 178.086548 22116.808594 188.127197 18396.908203 188.14299 330550.71875 189.129486 16429.224609 206.153488 11776.834961 212.033173 80312.992188 217.133881 6986.344238 217.152878 33772.269531 218.136627 43864.425781 219.168274 5848.284668 220.132858 185040.53125 220.151459 8343.658203 221.136246 1267326.125 234.148483 965012.3125 234.175079 26448.474609 234.183884 12567.500977 235.162277 12372.404297 245.147964 9603.791992 246.130768 14194.375 263.157715 255310.140625 280.155701 158315.15625 280.18396 3524536.5 280.248627 22737.533203 280.265686 7808.931152 END IONS BEGIN IONS TITLE=CCMSLIB00016350577 PEPMASS=288.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO5S/c1-13(7-8-19(16,17)18)11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17,18) INCHIAUX=KJEFMXIWZZOQEB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350577 SCANS=7550 58.731152 1727.792358 68.245377 1756.376953 90.092506 1841.170044 91.054718 13065.179688 91.059227 2548.558838 92.552528 4617.685547 96.624634 2077.07666 101.672691 2127.280273 101.905472 1966.010864 103.054153 8595.106445 107.048973 5038.561035 122.026878 4623.287109 123.991081 1905.687378 131.048935 14214.544922 133.088333 16591.802734 140.03743 17787.060547 147.119125 1928.809448 149.059479 4132.920898 152.993393 2256.762207 242.084076 316801.53125 246.951309 1885.723267 288.056885 4717.399902 288.089691 103060.992188 288.121277 7456.495117 288.216553 2295.927246 288.251862 4420.260254 END IONS BEGIN IONS TITLE=CCMSLIB00016350578 PEPMASS=310.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO5S/c1-13(7-8-19(16,17)18)11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17,18) INCHIAUX=KJEFMXIWZZOQEB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350578 SCANS=7551 50.402439 1914.529053 56.050289 4674.155762 81.318703 2495.163574 81.846123 2486.439209 82.147873 2338.543457 91.054611 26784.130859 92.553391 2956.343018 102.055313 42349.851562 103.048714 2112.814209 103.054459 12548.458984 105.070084 7154.225098 107.049408 8639.081055 111.348083 2291.035645 119.073051 15097.458984 119.08577 2865.842285 120.080803 21174.060547 121.064903 29046.568359 126.097656 2446.414795 130.064941 24303.011719 130.977264 5033.094238 131.049179 29539.773438 131.085663 4136.236328 132.081345 3472.950195 143.072876 2721.85498 144.081238 4898.378906 144.992554 2428.47998 145.049393 9372.547852 147.676575 2611.739014 149.059814 10085.359375 156.079163 3780.732178 158.085831 4766.020996 158.096222 185328.953125 158.109634 5623.308594 159.080566 2632.435303 160.075684 6645.887207 160.111877 41833.457031 167.650635 2293.344482 169.048294 2614.237305 176.07135 13758.210938 176.10675 83667.554688 178.085907 28448.564453 186.091339 12643.72168 188.070282 3820.705566 204.073883 3283.714355 204.101776 200888.0625 206.081039 6178.402344 206.116821 3405.624023 222.112167 249216.859375 222.135574 3354.144043 232.096329 42978.699219 242.04097 2791.197998 250.106949 294700.75 264.043396 4742.676758 264.06601 247854.359375 264.12262 102433.132812 268.117249 30118.027344 292.117828 4755.083008 310.035187 4513.964844 310.071564 84650.585938 310.127014 47130.214844 310.251862 21873.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016350579 PEPMASS=305.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO5S/c1-13(7-8-19(16,17)18)11(12(14)15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17,18) INCHIAUX=KJEFMXIWZZOQEB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350579 SCANS=7552 57.18317 1863.861938 91.983124 2056.968506 92.553177 7465.602539 102.549347 1897.17749 103.054176 5786.447754 105.070442 2793.106445 107.049278 4955.992676 119.875282 1932.537598 120.685669 2294.405762 122.02681 3206.640625 131.04921 13179.445312 133.088531 13058.118164 138.735168 2656.598633 140.037521 23697.439453 149.058151 2351.481689 151.520874 2290.118896 152.832962 2049.887207 174.090942 2792.389404 196.680298 2196.960449 200.185074 2653.947754 215.135345 2351.337158 242.083984 345701.78125 257.582581 2562.114502 264.065674 3192.202881 288.089478 271965.25 305.13147 4005.530273 305.301575 3459.509766 318.9664 2206.130371 END IONS BEGIN IONS TITLE=CCMSLIB00016350580 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO6/c1-9(22-10(2)17)13(15(20)21)16-12(14(18)19)8-11-6-4-3-5-7-11/h3-7,9,12-13,16H,8H2,1-2H3,(H,18,19)(H,20,21)/t9-,12?,13+/m1/s1 INCHIAUX=NHBDKOOKRZYBRK-SDGSVYFJSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350580 SCANS=7553 56.05035 11169.804688 67.291069 5416.04541 91.043053 13379.328125 91.054733 1996305.375 92.553703 8494.208984 100.039902 11976.178711 101.024193 5897.861328 102.055267 50914.851562 114.103157 12094.941406 115.053932 8605.824219 116.056969 9016.154297 117.070236 24591.632812 118.06514 22584.335938 118.073334 15001.716797 119.068581 21371.205078 121.065193 14074.362305 121.083527 6664.008789 130.06488 15841.041016 131.048996 14520.014648 132.080719 624254.125 133.084229 454945.8125 139.040024 9203.327148 143.073013 15979.5 144.050308 12970.396484 144.057129 44684.453125 144.061951 28047.267578 144.080673 5664676.0 144.099564 32394.646484 144.104126 39577.351562 145.060043 34399.617188 145.084122 6015891.0 145.115051 17974.619141 146.096207 153979.5 150.090637 13321.083984 151.094696 15287.6875 152.070709 13206.824219 158.096222 72088.125 160.111267 9114.200195 164.106857 9487.430664 174.090317 12883.860352 175.095413 12350.31543 176.106659 27913.15625 178.086075 250733.859375 179.089539 226479.0625 192.101654 333222.03125 192.119629 13420.714844 204.10144 64206.304688 207.09758 7385.494141 210.112411 131538.015625 222.112564 73558.289062 232.096832 10441.383789 250.107193 92086.523438 264.123291 40377.777344 264.155548 12507.005859 292.117462 12149.925781 292.151489 10951.887695 310.127502 875050.1875 310.162262 467245.90625 310.198914 20037.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016350581 PEPMASS=368.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H21NO8/c19-14(20)6-7-15(21)26-9-8-12(16(22)23)18-13(17(24)25)10-11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2,(H,19,20)(H,22,23)(H,24,25)/t12-,13?/m0/s1 INCHIAUX=XQLTWZBJKIKSJC-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350581 SCANS=7554 59.078049 1723.939819 75.321442 2181.863281 83.248756 2051.52417 87.530571 1986.092407 92.5495 2133.149658 95.283707 1871.939453 96.682739 2224.334473 97.864647 2180.189697 99.446716 2273.693604 99.644203 2003.019165 101.023697 2665.700195 105.070183 3528.252197 111.044342 6605.600586 119.073311 11384.703125 120.081108 4708.091797 130.065323 2913.081055 132.080688 15774.413086 146.096451 4625.61084 153.054459 9223.599609 158.096283 27668.921875 174.050354 2417.053223 176.106857 9967.046875 178.085007 4571.916504 192.101028 3522.183594 195.159286 2239.878418 204.101776 235514.421875 222.078995 2860.827637 222.11235 61845.71875 231.084991 3812.880127 250.106979 35780.582031 268.117645 21151.765625 273.096497 5391.363281 289.668488 2766.637695 322.128235 67663.046875 368.139709 36299.769531 368.425629 6476.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016350582 PEPMASS=368.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H21NO8/c19-14(20)6-7-15(21)26-9-8-12(16(22)23)18-13(17(24)25)10-11-4-2-1-3-5-11/h1-5,12-13,18H,6-10H2,(H,19,20)(H,22,23)(H,24,25)/t12-,13?/m0/s1 INCHIAUX=XQLTWZBJKIKSJC-UEWDXFNNSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350582 SCANS=7555 58.268742 1962.973267 58.917721 1697.958984 61.110481 1896.265503 62.396759 2072.319092 73.784218 2016.709595 74.850853 2147.147949 76.995659 1925.476685 86.895149 2092.336426 92.54834 4585.491211 92.554047 7240.727539 111.044128 4921.48291 119.073051 5820.998047 130.065933 3016.798584 132.081024 12373.703125 146.09523 2818.057129 146.666168 2094.901855 153.054489 5508.991211 158.084763 3968.343018 158.096069 18451.226562 169.996017 2774.595459 171.692184 2422.259277 176.106903 4311.20752 178.086868 3006.718994 185.884262 2427.001953 192.102371 2376.389648 204.101822 140606.140625 222.112152 35905.289062 229.356293 2446.477051 250.106735 28975.089844 253.948288 7734.735352 268.116699 12326.282227 273.09668 2612.315918 317.164856 2586.117676 322.128296 37266.832031 368.132416 26772.171875 368.42395 5795.276367 END IONS BEGIN IONS TITLE=CCMSLIB00016350583 PEPMASS=270.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO2/c19-17(20)16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10,16,18H,11-13H2,(H,19,20) INCHIAUX=LMKMELNCNQJSID-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350583 SCANS=7556 52.819691 253860.75 54.27927 226705.1875 56.035011 368072.5 57.22337 244817.9375 71.93277 245674.921875 77.039513 542650.5625 79.055054 980947.9375 79.221573 275845.5625 91.05513 324003.1875 92.55304 539020.0 95.049721 337290.6875 103.054413 1886388.375 105.051453 468504.71875 105.05584 830286.4375 105.070251 143842592.0 105.085083 1042090.75 107.049301 570154.125 117.361328 260056.3125 119.108292 294034.5625 120.081017 5756820.5 122.096657 540407.125 131.049133 1917666.25 132.080765 2276195.25 134.09642 499610.34375 149.059799 553288.3125 150.813721 311575.90625 173.812988 266574.9375 178.086441 1263964.75 197.806732 298589.0 207.116531 632443.0625 224.143112 115465912.0 224.188278 652633.5 227.255615 333239.1875 234.127106 479956.34375 252.13797 389697.09375 266.968292 298428.71875 270.148499 145324720.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350584 PEPMASS=270.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO2/c19-17(20)16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10,16,18H,11-13H2,(H,19,20) INCHIAUX=LMKMELNCNQJSID-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350584 SCANS=7557 51.023991 73065.523438 56.035091 84752.851562 70.81086 63427.96875 77.039413 152873.265625 79.051208 66060.5625 79.054718 365977.15625 91.05497 267289.8125 92.55027 101165.929688 92.555267 66884.5625 95.049637 148668.234375 103.054642 638186.875 105.051598 130792.984375 105.055344 343379.46875 105.070198 54040908.0 105.081596 231565.4375 105.084839 312213.09375 107.049179 188523.28125 116.698433 62293.9375 120.080849 2092442.125 122.096771 244396.140625 129.06958 160937.0625 131.049393 718683.6875 132.080719 782706.8125 134.096405 102199.257812 144.080627 142898.890625 149.059586 210812.75 162.091187 113523.976562 163.094955 129651.554688 167.085724 115044.21875 178.08609 332877.125 207.115677 185203.671875 224.084137 119210.304688 224.098602 166835.0625 224.107788 213428.15625 224.14299 37036064.0 224.188217 253409.1875 270.148346 37323044.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350585 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H20N2O3/c22-15-6-7-17-16(11-15)14(12-21-17)8-9-20-18(19(23)24)10-13-4-2-1-3-5-13/h1-7,11-12,18,20-22H,8-10H2,(H,23,24) INCHIAUX=FRCHRJQBFSEIMA-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350585 SCANS=7558 50.00935 3477.908203 51.024059 3791.752441 53.565861 3477.794434 65.039619 5212.625488 77.039482 4829.282715 91.054672 9231.618164 92.550552 21418.453125 103.054993 6012.651855 105.070129 13074.825195 107.048622 5396.165039 108.118149 3776.442383 115.054298 61634.628906 117.057472 27717.361328 120.080582 13241.331055 130.06514 13500.786133 131.047913 5491.318848 132.080704 713732.375 133.052261 6487.253906 133.064194 31391.402344 134.059784 85604.335938 142.065704 25455.255859 143.07309 16696.958984 144.080536 65302.558594 148.07547 772114.0 150.09082 24921.099609 159.067856 13173.701172 160.008804 8950.928711 160.023972 20649.447266 160.032104 26929.152344 160.03978 40061.027344 160.047592 124165.757812 160.054123 95356.320312 160.075455 18210818.0 160.097427 100335.25 160.103073 117152.296875 160.111389 46711.527344 160.13504 20313.630859 174.09021 6442.584961 178.085968 280538.625 266.155823 5299.67041 279.149658 13677.322266 308.125305 5321.650391 325.112244 4955.293945 325.1539 543085.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350586 PEPMASS=347.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H20N2O3/c22-15-6-7-17-16(11-15)14(12-21-17)8-9-20-18(19(23)24)10-13-4-2-1-3-5-13/h1-7,11-12,18,20-22H,8-10H2,(H,23,24) INCHIAUX=FRCHRJQBFSEIMA-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350586 SCANS=7559 51.730949 1711.519043 56.37328 1643.790283 58.52182 1833.029785 58.730331 1745.354126 60.03828 1686.312866 60.589989 1800.412354 73.705429 1934.118286 78.996689 2037.918579 79.967346 2544.315186 91.054466 6286.615723 92.549103 7714.996094 92.555489 4067.374023 95.060303 2935.178223 118.086243 18898.412109 124.568222 2122.501221 127.247581 2107.629639 130.065353 2332.008301 143.047012 3841.916992 144.080307 3558.397217 156.078491 14917.941406 160.075562 31131.103516 168.067764 3388.51001 171.054062 3175.097656 174.090149 2858.95752 177.100937 2688.379395 179.0849 3602.959961 180.088165 8600.615234 182.057144 9581.957031 187.086166 6570.09668 188.067917 41220.816406 188.083115 4863.699707 199.083786 45029.984375 200.067902 37537.0625 208.083603 2915.267578 208.425735 2560.290039 211.03476 2372.444336 214.633514 2322.200928 223.084396 2190.135986 230.063416 2847.380371 230.082153 12400.891602 242.084625 2496.04541 244.09697 3862.472168 249.828064 2659.214844 286.135712 4803.465332 301.127197 4628.351562 318.124451 2885.359375 329.149109 36982.851562 330.122223 12486.186523 347.135468 395169.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016350587 PEPMASS=274.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCS(=O)(=O)O INCHI=InChI=1S/C11H15NO5S/c13-11(14)10(12-6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)(H,15,16,17) INCHIAUX=ZAAYACOIRCOQLS-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350587 SCANS=7560 57.016048 12446.962891 59.959061 2429.111084 79.05481 6502.396484 81.013847 2345.02832 83.944527 2444.626221 85.273842 2442.522217 91.054413 19094.765625 92.063217 7057.474609 92.54744 3413.707031 92.552803 9766.147461 103.054527 73978.375 105.03302 2316.486816 105.070221 19054.640625 107.049423 48668.664062 108.011627 238236.90625 108.017899 4001.538574 117.057297 6829.364746 117.069748 6568.916504 118.064774 17250.048828 119.073059 288790.75 119.07962 3990.335693 119.08268 4231.644043 119.086166 5861.601562 120.080963 11971.848633 121.064682 10771.40625 126.022057 32071.310547 129.069977 33484.867188 130.065216 4792.980469 131.039093 4347.519043 131.049057 130425.804688 131.057358 3289.760742 132.080475 10012.226562 137.058838 3322.283936 138.021576 7539.268066 144.080185 3831.119629 145.088577 5501.640625 146.096191 97204.734375 146.107834 3035.766357 147.10466 3322.961914 149.05983 35855.28125 174.091949 3285.513184 182.011002 11752.561523 210.057938 9411.132812 224.449844 2873.701416 227.968979 5197.285645 228.021423 31850.824219 228.030792 24837.353516 228.068497 5167977.5 228.105148 24304.75 228.115479 35427.984375 228.129135 14906.287109 274.073853 806927.875 274.246796 16077.333008 274.274536 8144.336426 END IONS BEGIN IONS TITLE=CCMSLIB00016350588 PEPMASS=296.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCS(=O)(=O)O INCHI=InChI=1S/C11H15NO5S/c13-11(14)10(12-6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)(H,15,16,17) INCHIAUX=ZAAYACOIRCOQLS-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350588 SCANS=7561 55.520432 1542.162964 91.054123 3388.960693 92.553749 7079.959473 96.958344 2137.411133 130.933105 2239.846191 148.039734 12353.625 175.096069 4278.714844 213.078079 2376.264648 240.102905 3429.674805 249.997009 3056.039307 250.050385 453647.5 250.142609 4275.393555 268.060791 5005.983887 296.056152 111194.679688 296.091003 10814.166992 296.234467 4913.703613 296.33139 4823.678711 296.936066 1908.191162 END IONS BEGIN IONS TITLE=CCMSLIB00016350589 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCS(=O)(=O)O INCHI=InChI=1S/C11H15NO5S/c13-11(14)10(12-6-7-18(15,16)17)8-9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,13,14)(H,15,16,17) INCHIAUX=ZAAYACOIRCOQLS-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350589 SCANS=7562 70.216782 1905.546509 83.837486 2022.376465 84.081123 8377.051758 92.551292 3251.57251 103.054588 4347.92041 105.070236 2813.324219 108.011459 14192.026367 110.425919 2446.605225 118.049667 2649.317627 119.073227 9871.257812 126.102463 9559.895508 128.11644 2283.945557 131.048981 9310.637695 146.095596 2774.69043 149.059357 3058.112793 160.072327 6679.605957 163.225784 1924.422241 174.091217 9407.709961 188.142929 4322.11084 228.068481 525290.5 247.192703 7222.753906 274.073853 277319.1875 291.152954 2612.71167 291.287994 4821.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016350590 PEPMASS=309.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O2/c22-19(23)18(12-14-6-2-1-3-7-14)20-11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23) INCHIAUX=NCWOHERPDLVDDM-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350590 SCANS=7563 72.391037 3956.198975 73.587433 4302.647949 75.216316 4151.651367 77.288269 4347.411621 77.597221 4347.313965 91.054848 15439.624023 92.553543 12470.910156 103.054604 18894.003906 105.034073 25608.013672 105.070053 13442.067383 107.049652 13375.942383 115.054123 8899.568359 117.057564 8052.175781 117.069794 28269.978516 117.675529 4143.355469 118.065308 30462.798828 120.081047 7745.068848 122.096573 11915.420898 130.064713 8129.631836 131.049149 15319.621094 132.080734 671830.5 142.06604 5038.17627 143.072708 27293.630859 144.036682 6932.369629 144.057022 58355.0625 144.062164 35579.917969 144.080658 6966334.5 144.09964 35123.066406 144.104233 45635.601562 144.111404 19907.671875 144.131409 7528.639648 150.091019 16975.625 160.076065 4734.902344 160.100586 10186.394531 161.107193 103426.640625 161.119873 8174.537109 162.091949 7900.316406 171.112396 5055.82959 173.107864 32117.166016 174.091141 94071.921875 174.114456 6477.530273 175.086594 6092.042969 178.073563 5694.409668 178.08606 276539.0 186.091156 13059.053711 203.117905 9692.744141 217.097107 46064.492188 218.104767 61412.121094 221.117294 7739.611328 224.141418 6321.516602 262.122284 135956.734375 263.154358 9226.595703 280.130249 7062.126465 291.148956 43611.613281 292.132874 43750.046875 303.899902 6863.207031 309.159058 2023697.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350591 PEPMASS=309.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O2/c22-19(23)18(12-14-6-2-1-3-7-14)20-11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23) INCHIAUX=NCWOHERPDLVDDM-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350591 SCANS=7564 51.023899 15342.197266 51.861031 12731.454102 58.069599 12698.237305 59.23423 12095.599609 59.344898 14260.137695 68.62941 14167.521484 71.477814 12833.614258 77.288589 29748.445312 83.061127 20696.765625 83.237663 16067.874023 91.054718 170543.4375 103.054413 98165.289062 105.03373 112341.90625 105.070267 137967.15625 107.049583 81523.585938 110.338791 17153.240234 115.054466 45584.839844 117.069702 73445.945312 118.065041 83152.929688 120.081139 165040.09375 122.095703 19806.037109 130.06546 33038.929688 131.04863 98003.804688 131.072815 39523.910156 132.080765 1641929.0 132.091278 18301.382812 139.642883 15416.292969 142.064438 26634.474609 143.0728 104771.203125 144.03035 23482.042969 144.050217 37696.382812 144.05719 112040.601562 144.061859 99299.34375 144.080704 18274632.0 144.099518 114016.085938 144.104324 150226.4375 144.110718 43780.171875 144.124847 30122.349609 144.138382 22045.083984 146.027451 27269.882812 146.096329 22859.148438 146.931015 16306.770508 147.067856 18107.419922 148.075485 369021.625 148.087326 22364.529297 149.058578 18173.294922 150.091278 70840.632812 159.067627 210055.0625 159.091873 23509.605469 160.076126 40574.871094 160.099335 69729.992188 161.107162 655786.5625 161.119934 15413.768555 162.077515 27200.904297 162.091202 862694.25 173.107452 211578.5625 174.091202 8958589.0 175.086609 41370.644531 178.086151 734822.75 178.101562 35654.90625 179.08548 43215.308594 186.091492 23553.957031 192.101974 21377.394531 203.117661 63865.511719 207.079468 27616.740234 212.142929 98752.09375 212.916794 17836.683594 217.096817 381137.875 218.104248 332593.15625 220.097565 31127.871094 224.143021 182005.296875 231.103928 33775.742188 247.098755 15980.602539 262.122406 539871.625 263.154083 19522.943359 266.102448 19054.917969 270.148407 81802.914062 278.116882 77923.875 280.132629 24201.283203 291.148956 349093.15625 292.132874 271031.78125 292.165009 31008.277344 309.084473 105990.265625 309.100342 30956.5625 309.159241 13421671.0 309.218475 74542.84375 309.233582 99129.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016350592 PEPMASS=309.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O2/c22-19(23)18(12-14-6-2-1-3-7-14)20-11-10-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23) INCHIAUX=NCWOHERPDLVDDM-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350592 SCANS=7565 54.034859 7900.751465 58.85268 7795.902832 64.505043 7762.597168 70.312363 7555.348145 91.054604 19394.697266 92.552719 29141.419922 104.070969 25839.041016 112.716621 8238.703125 117.07029 34700.035156 118.065109 45113.292969 120.081497 11302.822266 132.08075 781878.6875 143.072601 24576.910156 144.050308 19848.5 144.057236 63995.96875 144.062195 52727.390625 144.080704 8805815.0 144.099701 46079.707031 144.104172 64167.617188 144.111069 19720.796875 150.091309 22668.234375 173.490891 9582.822266 178.086044 353215.21875 178.101883 14587.088867 292.132019 19700.296875 309.130829 15901.541992 309.158997 424339.40625 310.128784 10996.416016 END IONS BEGIN IONS TITLE=CCMSLIB00016350593 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Phenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H19NO3/c19-15-8-6-13(7-9-15)10-11-18-16(17(20)21)12-14-4-2-1-3-5-14/h1-9,16,18-19H,10-12H2,(H,20,21) INCHIAUX=SFMSZFCNMARVMB-UHFFFAOYSA-N PUBMED=Phenylpyruvate_Amine_batch2_P2_F4.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350593 SCANS=7566 60.01144 2680.548096 72.938622 2922.993652 80.200043 2950.883301 86.545677 2624.2146 91.054527 28744.634766 92.5494 6410.280273 92.554764 4332.020996 93.065117 5381.95459 93.070412 64735.105469 95.049263 7977.34375 103.054482 33426.667969 105.070099 51429.621094 120.080917 66018.890625 121.041458 8482.873047 121.04657 23730.550781 121.050697 16859.552734 121.06488 3433157.75 121.079399 21257.179688 121.082947 25702.988281 124.087097 3258.332764 131.048767 5004.666016 132.080566 3189.940918 149.059616 3764.314697 164.693848 3329.198486 166.086029 103816.726562 214.133942 6134.942383 222.127579 14510.538086 224.137833 24333.425781 230.084854 4247.315918 240.137833 165578.421875 268.132172 35438.53125 286.143188 745219.125 286.275452 3628.922119 286.309235 3772.514648 END IONS BEGIN IONS TITLE=CCMSLIB00016350594 PEPMASS=378.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccc(CO)o2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C16H19N5O6/c22-5-9-2-1-8(26-9)4-17-16-19-14-13(15(25)20-16)18-7-21(14)12-3-10(24)11(6-23)27-12/h1-2,7,10-12,22-24H,3-6H2,(H2,17,19,20,25)/t10-,11+,12+/m0/s1 INCHIAUX=GIDWTODNMPCUBD-QJPTWQEYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350594 SCANS=7567 50.322399 2703.927246 52.112469 2973.495361 53.01437 2957.727295 55.018509 10119.567383 55.055092 5568.112793 57.034222 11604.886719 61.523739 6645.65918 61.840759 2610.376709 67.030403 3629.600586 69.034218 9151.475586 69.070396 4728.758301 71.013412 5895.174316 71.609329 2909.838135 73.029152 8143.978027 76.738739 2833.8125 83.044708 4073.091797 83.049713 103474.976562 85.028999 25870.457031 91.9076 3414.5625 92.552269 6222.237793 95.048866 3855.22168 97.02887 9342.363281 111.044258 1104729.25 111.059959 5082.149414 114.000954 7871.668945 115.039124 22888.322266 116.264168 4161.733887 119.035919 5478.961914 122.059769 6528.34668 128.222305 3493.387695 133.049271 24660.882812 136.039917 25987.105469 136.044571 13918.557617 136.06163 2801110.75 136.078796 12618.982422 136.083557 18191.464844 136.102112 5803.261719 146.046249 5441.22998 148.061539 1152976.0 148.086166 8135.320801 150.091248 95585.664062 152.056671 4919.662109 156.077316 4481.490723 157.080261 4575.979492 164.056488 4682.324707 166.050705 4342.722656 178.072174 11778.962891 184.136581 4248.600098 198.609207 3230.532715 200.091568 4146.751953 202.072128 4804.108398 210.077209 17125.873047 216.088058 11277.422852 228.087585 874520.0625 232.169434 4562.94873 234.184448 4048.999268 235.191681 8257.550781 239.146423 3306.035889 246.045471 24175.746094 246.057709 21933.707031 246.078857 61796.011719 246.098099 3408971.0 246.140488 13916.449219 246.151138 21895.412109 246.196014 6183.38623 248.162857 6089.246582 248.172134 4882.955078 248.200378 105888.796875 250.09343 3759.088867 262.165771 17560.068359 265.20282 9572.736328 266.206268 9259.202148 267.211273 5032.949219 268.081604 5627.69873 268.103546 192108.34375 268.133026 6195.399414 280.10321 54427.359375 288.107941 4915.709961 330.128387 3588.470703 342.277222 5395.137695 346.310059 14794.524414 360.129089 70634.921875 360.287781 14625.71875 378.140076 1611897.0 378.23999 10045.380859 378.298706 14948.545898 378.336304 166702.9375 378.385315 7969.15918 END IONS BEGIN IONS TITLE=CCMSLIB00016350595 PEPMASS=378.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccc(CO)o2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C16H19N5O6/c22-5-9-2-1-8(26-9)4-17-16-19-14-13(15(25)20-16)18-7-21(14)12-3-10(24)11(6-23)27-12/h1-2,7,10-12,22-24H,3-6H2,(H2,17,19,20,25)/t10-,11+,12+/m0/s1 INCHIAUX=GIDWTODNMPCUBD-QJPTWQEYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350595 SCANS=7568 54.138031 2750.802246 55.018559 2910.181152 55.05505 4730.328613 56.319408 2386.478271 57.03421 7055.343262 61.523579 6607.478027 63.119961 2777.476318 69.034172 4931.13623 69.070641 15873.734375 73.028931 6948.77002 75.314293 2662.110107 83.049713 42160.277344 83.086349 4904.091309 85.028778 10746.175781 92.552628 6934.919922 97.028831 4702.526855 103.039886 2933.490234 105.056763 2539.414795 111.044273 584996.0 111.083138 2931.492432 111.477707 2806.573486 112.517403 2948.233887 115.038902 14122.982422 122.059937 17722.671875 133.0495 12020.962891 133.861313 2802.032471 134.096344 11433.847656 136.039459 21473.855469 136.06163 1586718.75 136.073944 27973.580078 136.076736 23748.818359 136.083328 9232.597656 136.089539 4462.635742 137.079651 4262.131348 148.061539 533896.625 149.047974 3832.510254 150.091217 268976.90625 174.054169 3025.762695 176.28389 3539.960938 178.072647 5445.963379 189.939789 3548.380615 210.07608 4119.539551 216.087738 7171.818848 216.173279 4571.390137 228.08757 498929.125 230.153305 12669.670898 232.168701 14641.935547 234.184235 8719.272461 235.193192 25367.507812 236.200546 10488.667969 246.044983 14107.957031 246.098099 1991095.625 246.149933 13774.231445 248.160385 7094.395508 248.200424 321825.8125 251.186676 9626.762695 265.203796 21453.101562 266.206024 15616.958008 267.209808 17960.580078 268.103394 90070.242188 280.102448 22894.302734 288.108398 3778.04541 342.277527 13285.075195 346.309326 51532.851562 360.129669 41263.238281 360.288574 28008.072266 360.327942 3984.588623 378.140076 943626.0625 378.299042 41038.34375 378.336548 457215.28125 388.930084 4022.842041 END IONS BEGIN IONS TITLE=CCMSLIB00016350596 PEPMASS=264.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1ccc(CO)o1 INCHI=InChI=1S/C13H13NO5/c15-7-9-5-4-8(19-9)6-14-12-10(13(17)18)2-1-3-11(12)16/h1-5,14-16H,6-7H2,(H,17,18) INCHIAUX=PVYKPPRXIQTACK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350596 SCANS=7569 50.28701 25225.759766 50.911861 18897.845703 51.023991 22195.712891 53.039459 21963.416016 55.055069 473124.96875 65.039268 153066.3125 69.034187 223517.9375 73.102943 17053.042969 83.049713 4872099.0 92.550888 38478.011719 110.477211 26519.912109 111.023613 87122.476562 111.028214 201271.71875 111.031792 132451.796875 111.044273 33255636.0 111.056877 220707.75 111.060249 242092.984375 111.064537 64937.238281 111.073677 39603.175781 134.433929 20697.414062 136.039139 1111277.625 136.049973 33294.511719 138.541336 24305.867188 152.034012 46784.566406 154.049545 428451.40625 164.033844 70943.6875 186.054672 51439.402344 204.453461 22517.207031 228.066223 163610.3125 246.070923 44039.074219 264.074615 29371.058594 264.193604 28050.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016350597 PEPMASS=264.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1ccc(CO)o1 INCHI=InChI=1S/C13H13NO5/c15-7-9-5-4-8(19-9)6-14-12-10(13(17)18)2-1-3-11(12)16/h1-5,14-16H,6-7H2,(H,17,18) INCHIAUX=PVYKPPRXIQTACK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350597 SCANS=7570 51.02401 14210.34668 52.031872 17959.09375 53.039558 19659.441406 55.01878 37220.894531 55.055092 431287.96875 55.057812 20583.095703 57.50489 15391.59082 65.039307 176200.421875 66.64225 16452.173828 69.034233 217194.9375 82.042084 31962.554688 83.039497 40797.101562 83.049744 5594777.5 92.551971 76540.539062 93.034019 41158.929688 111.011276 30875.318359 111.014038 22726.794922 111.023758 95466.640625 111.028152 271965.40625 111.031937 166494.703125 111.044319 38164828.0 111.060272 216829.671875 111.073639 34171.164062 125.07856 17656.5625 136.02832 27924.132812 136.03923 1291901.125 142.528534 18893.271484 152.034012 51926.128906 154.036972 27848.542969 154.049789 581234.9375 164.034134 69437.492188 186.054657 66520.65625 189.221664 17286.605469 200.069885 50722.007812 203.099319 26164.162109 215.100174 22440.708984 217.026352 15684.708008 228.065063 183414.21875 246.074142 50286.816406 246.142273 38041.050781 264.075592 21480.765625 264.152588 60055.78125 264.233246 21962.720703 279.861115 18600.291016 END IONS BEGIN IONS TITLE=CCMSLIB00016350598 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1ccc(CO)o1 INCHI=InChI=1S/C13H13NO5/c15-7-9-5-4-8(19-9)6-14-12-10(13(17)18)2-1-3-11(12)16/h1-5,14-16H,6-7H2,(H,17,18) INCHIAUX=PVYKPPRXIQTACK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:1131 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350598 SCANS=7571 59.061249 19669.650391 60.06443 3885.650146 63.584259 2174.010986 67.054817 3540.853271 72.08139 2924.990723 72.686234 2125.360107 73.011223 2643.062012 75.892906 2407.451904 81.04528 36514.050781 82.042313 4800.88623 82.048637 11840.125 83.049858 26565.230469 87.026756 6809.59082 90.636627 2395.178711 92.549477 2671.919189 93.045197 9708.985352 96.412216 2630.585938 99.026657 8908.286133 101.042213 5303.187012 109.342857 3363.185303 110.07151 25936.5625 111.044289 160605.15625 111.074852 3687.294678 115.021393 38945.300781 116.024986 23341.863281 116.107246 5144.452148 117.037178 35570.65625 117.595573 2445.255371 118.04071 14451.941406 121.076187 3012.568604 122.071404 608022.25 123.075012 371737.4375 124.082863 45847.601562 124.086563 39071.574219 125.082947 4372.945312 125.090523 44579.15625 133.025635 4679.54248 134.071152 3435.299561 135.047363 36050.757812 136.051117 25826.242188 136.086853 18188.914062 137.081757 21354.626953 138.46167 2816.140381 139.097565 6961.498535 139.107788 2466.832275 140.070297 7005.287109 140.08168 335054.46875 140.099625 6188.714844 141.085632 252682.234375 146.063293 90872.039062 147.066803 82835.539062 149.082031 41757.363281 150.085953 41562.285156 150.102417 6567.208496 151.097687 505923.28125 152.101608 89478.445312 153.113434 66751.21875 153.126144 3952.385742 154.043106 10201.71875 154.116684 12099.308594 155.047989 3944.211914 159.091385 6171.757812 160.068802 2202.884277 160.078873 110387.601562 160.094376 10368.854492 161.082214 7268.614258 162.997894 2491.972656 163.106781 3919.198975 164.073837 46222.128906 165.077301 34381.34375 167.105301 10929.588867 172.053711 112627.210938 173.057404 96638.125 175.023651 28829.234375 176.031631 198877.078125 177.077759 5698.722168 177.113235 18602.322266 178.11731 42035.777344 179.12854 9067.685547 181.119507 2739.397705 182.057205 4091.9021 188.603592 3004.965332 192.066422 7712.971191 193.14267 2636.769043 194.380066 2711.709229 195.131973 3971.662842 197.530289 4062.885742 204.11232 3378.512451 205.115891 10309.487305 206.128922 3440.30835 206.146744 5882.71875 207.132248 3843.577881 210.077591 14785.900391 223.155106 41403.976562 224.158356 289769.5 228.068741 3511.654541 235.155396 8275.3125 236.158295 175892.84375 237.170517 48229.640625 237.19371 3996.205811 238.175568 4197.530762 239.102829 3449.856445 242.078323 80175.117188 251.104538 5053.6875 255.128159 3220.775635 268.129974 149079.5625 269.14267 308076.1875 270.146942 39309.222656 286.070587 110519.28125 286.140076 1087906.125 286.175995 24951.623047 286.192963 4232.131348 286.208435 6723.169922 286.309296 3824.767578 286.63739 16052.165039 295.052246 2711.241699 302.122589 18911.982422 303.12912 3718.88623 END IONS BEGIN IONS TITLE=CCMSLIB00016350599 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1ccc(CO)o1 INCHI=InChI=1S/C13H13NO5/c15-7-9-5-4-8(19-9)6-14-12-10(13(17)18)2-1-3-11(12)16/h1-5,14-16H,6-7H2,(H,17,18) INCHIAUX=PVYKPPRXIQTACK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350599 SCANS=7572 58.240822 1689.835449 64.407387 1818.776367 83.049713 20982.847656 92.550568 6223.847168 93.070107 4325.400391 93.687737 2046.029297 97.998093 1955.124268 107.634666 2282.520264 110.071442 2562.796875 111.044273 160785.6875 111.050743 2706.239502 121.100883 2188.446045 122.071411 23019.46875 123.073357 13711.727539 123.079224 8899.438477 124.086739 8345.094727 125.089912 4146.953125 133.025726 5945.312988 138.066193 5956.251465 139.069824 2918.62207 141.085632 2451.064941 142.751984 2011.108398 151.097641 35338.765625 153.113144 4041.274902 160.078629 9297.405273 163.075577 2056.802734 164.073898 8105.162598 165.076843 8285.422852 169.337372 1894.988159 175.023743 29058.337891 176.031525 194682.359375 236.15979 2447.436035 237.17038 4426.064941 242.053299 4465.430176 242.078247 91443.523438 258.147217 2391.008057 268.058197 3296.35498 269.142426 25766.787109 286.068146 118387.742188 286.138794 50797.203125 286.174438 3173.384766 286.22113 9075.757812 286.310059 3347.874756 END IONS BEGIN IONS TITLE=CCMSLIB00016350600 PEPMASS=246.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNc2ncnc3nc[nH]c23)o1 INCHI=InChI=1S/C11H11N5O2/c17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10/h1-2,5-6,17H,3-4H2,(H2,12,13,14,15,16) INCHIAUX=LXDLNCJAJYNFGK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350600 SCANS=7573 50.37011 1933.534302 50.65897 2952.296387 50.750961 1948.903198 51.158798 2382.397949 53.036209 2257.888672 55.05505 9957.738281 60.718071 2639.487549 63.460831 2672.558105 64.247169 2801.712646 65.039391 5896.737793 68.615242 2596.794678 68.79055 3095.573975 69.034111 4518.039062 77.963814 2806.710449 81.033951 15114.932617 83.049721 171113.203125 85.910118 3025.179688 92.100937 2968.652344 92.549187 6520.009277 92.554352 3108.22876 93.053848 2689.906982 95.049759 15242.623047 103.012642 3180.737305 106.029198 4983.368164 108.044739 4895.202637 111.044296 1418144.125 111.059998 7636.405762 126.066437 5351.840332 127.069733 4433.908203 129.070694 3407.312744 136.040421 46791.621094 136.061646 1474930.375 136.083282 7435.214355 136.158279 3240.611328 145.064621 4761.040527 146.023468 5178.435547 148.061584 769976.1875 150.090851 6845.566895 152.024307 3662.402832 152.034012 203946.078125 152.046631 5771.584961 154.064774 11095.058594 157.064774 4256.936035 158.059601 3394.518555 162.018692 8921.770508 164.033936 250389.46875 172.075394 25506.669922 174.092072 4841.350098 180.02858 6735.704102 182.059372 7495.095703 184.075821 15671.807617 185.046082 7067.130371 185.060059 10620.273438 186.040909 5401.69043 186.054718 391658.46875 199.063568 3226.156982 200.070374 351739.53125 202.085861 23853.693359 202.854568 2975.083496 205.503693 3343.311523 210.055298 3597.932129 210.076935 4140.439941 215.057648 9329.369141 216.087723 10006.355469 216.137985 19867.699219 228.065506 636246.0 228.087662 95894.445312 231.161148 56906.058594 246.075577 122525.03125 246.098007 537468.4375 246.144318 12328.0 246.184784 752140.75 246.238281 6600.282227 END IONS BEGIN IONS TITLE=CCMSLIB00016350601 PEPMASS=246.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNc2ncnc3nc[nH]c23)o1 INCHI=InChI=1S/C11H11N5O2/c17-4-8-2-1-7(18-8)3-12-10-9-11(14-5-13-9)16-6-15-10/h1-2,5-6,17H,3-4H2,(H2,12,13,14,15,16) INCHIAUX=LXDLNCJAJYNFGK-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350601 SCANS=7574 55.055111 70035.476562 65.03933 17373.373047 69.034157 34630.128906 73.437134 12920.056641 80.357536 13143.78418 81.033958 24287.652344 83.049713 1029977.75 83.053497 17930.466797 86.884163 14790.02832 92.54792 26614.625 92.554207 54301.753906 111.028137 61282.773438 111.044281 8724595.0 111.059937 56584.34375 119.035042 26117.359375 136.039642 107469.09375 136.061646 8861166.0 136.08316 64221.878906 136.089203 22277.074219 148.061569 5009667.5 152.034073 265396.78125 154.064926 23146.587891 164.033875 321956.59375 172.075577 18643.365234 182.059402 18203.130859 184.075928 28527.822266 186.054794 556124.75 200.0513 17365.615234 200.070358 498624.59375 200.088638 21467.794922 202.08577 31095.685547 207.031021 16439.613281 210.077377 27358.511719 216.087479 46247.949219 228.064865 960485.875 228.087601 604313.1875 234.566193 13603.620117 246.076813 187299.296875 246.098053 3148363.25 246.15065 24079.15625 246.182007 66544.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016350602 PEPMASS=378.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)o1 INCHI=InChI=1S/C16H19N5O6/c22-4-9-2-1-8(26-9)3-17-14-11-15(19-6-18-14)21(7-20-11)16-13(25)12(24)10(5-23)27-16/h1-2,6-7,10,12-13,16,22-25H,3-5H2,(H,17,18,19)/t10-,12-,13-,16-/m1/s1 INCHIAUX=OAFZDOGXRCESHQ-XNIJJKJLSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350602 SCANS=7575 50.322399 2703.927246 52.112469 2973.495361 53.01437 2957.727295 55.018509 10119.567383 55.055092 5568.112793 57.034222 11604.886719 61.523739 6645.65918 61.840759 2610.376709 67.030403 3629.600586 69.034218 9151.475586 69.070396 4728.758301 71.013412 5895.174316 71.609329 2909.838135 73.029152 8143.978027 76.738739 2833.8125 83.044708 4073.091797 83.049713 103474.976562 85.028999 25870.457031 91.9076 3414.5625 92.552269 6222.237793 95.048866 3855.22168 97.02887 9342.363281 111.044258 1104729.25 111.059959 5082.149414 114.000954 7871.668945 115.039124 22888.322266 116.264168 4161.733887 119.035919 5478.961914 122.059769 6528.34668 128.222305 3493.387695 133.049271 24660.882812 136.039917 25987.105469 136.044571 13918.557617 136.06163 2801110.75 136.078796 12618.982422 136.083557 18191.464844 136.102112 5803.261719 146.046249 5441.22998 148.061539 1152976.0 148.086166 8135.320801 150.091248 95585.664062 152.056671 4919.662109 156.077316 4481.490723 157.080261 4575.979492 164.056488 4682.324707 166.050705 4342.722656 178.072174 11778.962891 184.136581 4248.600098 198.609207 3230.532715 200.091568 4146.751953 202.072128 4804.108398 210.077209 17125.873047 216.088058 11277.422852 228.087585 874520.0625 232.169434 4562.94873 234.184448 4048.999268 235.191681 8257.550781 239.146423 3306.035889 246.045471 24175.746094 246.057709 21933.707031 246.078857 61796.011719 246.098099 3408971.0 246.140488 13916.449219 246.151138 21895.412109 246.196014 6183.38623 248.162857 6089.246582 248.172134 4882.955078 248.200378 105888.796875 250.09343 3759.088867 262.165771 17560.068359 265.20282 9572.736328 266.206268 9259.202148 267.211273 5032.949219 268.081604 5627.69873 268.103546 192108.34375 268.133026 6195.399414 280.10321 54427.359375 288.107941 4915.709961 330.128387 3588.470703 342.277222 5395.137695 346.310059 14794.524414 360.129089 70634.921875 360.287781 14625.71875 378.140076 1611897.0 378.23999 10045.380859 378.298706 14948.545898 378.336304 166702.9375 378.385315 7969.15918 END IONS BEGIN IONS TITLE=CCMSLIB00016350603 PEPMASS=378.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_5-(Hydroxymethyl)furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)o1 INCHI=InChI=1S/C16H19N5O6/c22-4-9-2-1-8(26-9)3-17-14-11-15(19-6-18-14)21(7-20-11)16-13(25)12(24)10(5-23)27-16/h1-2,6-7,10,12-13,16,22-25H,3-5H2,(H,17,18,19)/t10-,12-,13-,16-/m1/s1 INCHIAUX=OAFZDOGXRCESHQ-XNIJJKJLSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350603 SCANS=7576 54.138031 2750.802246 55.018559 2910.181152 55.05505 4730.328613 56.319408 2386.478271 57.03421 7055.343262 61.523579 6607.478027 63.119961 2777.476318 69.034172 4931.13623 69.070641 15873.734375 73.028931 6948.77002 75.314293 2662.110107 83.049713 42160.277344 83.086349 4904.091309 85.028778 10746.175781 92.552628 6934.919922 97.028831 4702.526855 103.039886 2933.490234 105.056763 2539.414795 111.044273 584996.0 111.083138 2931.492432 111.477707 2806.573486 112.517403 2948.233887 115.038902 14122.982422 122.059937 17722.671875 133.0495 12020.962891 133.861313 2802.032471 134.096344 11433.847656 136.039459 21473.855469 136.06163 1586718.75 136.073944 27973.580078 136.076736 23748.818359 136.083328 9232.597656 136.089539 4462.635742 137.079651 4262.131348 148.061539 533896.625 149.047974 3832.510254 150.091217 268976.90625 174.054169 3025.762695 176.28389 3539.960938 178.072647 5445.963379 189.939789 3548.380615 210.07608 4119.539551 216.087738 7171.818848 216.173279 4571.390137 228.08757 498929.125 230.153305 12669.670898 232.168701 14641.935547 234.184235 8719.272461 235.193192 25367.507812 236.200546 10488.667969 246.044983 14107.957031 246.098099 1991095.625 246.149933 13774.231445 248.160385 7094.395508 248.200424 321825.8125 251.186676 9626.762695 265.203796 21453.101562 266.206024 15616.958008 267.209808 17960.580078 268.103394 90070.242188 280.102448 22894.302734 288.108398 3778.04541 342.277527 13285.075195 346.309326 51532.851562 360.129669 41263.238281 360.288574 28008.072266 360.327942 3984.588623 378.140076 943626.0625 378.299042 41038.34375 378.336548 457215.28125 388.930084 4022.842041 END IONS BEGIN IONS TITLE=CCMSLIB00016350604 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCc1ccc(CNc2ccc(O)cc2)o1 INCHI=InChI=1S/C12H13NO3/c14-8-12-6-5-11(16-12)7-13-9-1-3-10(15)4-2-9/h1-6,13-15H,7-8H2 INCHIAUX=FMIGELKOMRNJCE-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350604 SCANS=7577 55.055111 99329.578125 65.039398 34171.492188 69.034218 57289.023438 78.732147 9629.431641 83.049744 1218051.0 92.548203 16228.048828 92.553543 23301.732422 93.034073 13106.830078 108.044327 16486.832031 110.060387 168461.40625 111.028503 45576.703125 111.03196 40137.410156 111.044312 7382740.0 111.060364 43167.007812 111.06916 13608.147461 113.222633 9375.004883 119.185997 8596.060547 120.044151 10745.253906 122.060211 39510.296875 135.068436 8462.533203 142.358032 10799.561523 149.070801 8907.740234 185.059692 13129.594727 192.069397 11299.078125 202.085861 36595.445312 220.085693 66654.046875 220.153015 20455.75 220.16983 34858.304688 220.205124 28886.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016350605 PEPMASS=476.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCc3ccc(CO)o3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O7S/c1-22(2)17(21(30)31)25-19(29)16(20(25)33-22)24-18(28)15(11-3-5-12(27)6-4-11)23-9-13-7-8-14(10-26)32-13/h3-8,15-17,20,23,26-27H,9-10H2,1-2H3,(H,24,28)(H,30,31)/t15?,16-,17+,20-/m1/s1 INCHIAUX=PPCGZMCFJDVKPJ-KVMCETHSSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350605 SCANS=7578 50.90416 29875.611328 51.023861 7579.114746 52.031582 7090.817871 53.03952 12950.092773 55.018581 9140.548828 55.055069 178149.859375 65.039253 62146.066406 67.054893 7974.95459 67.990517 4608.123535 69.034187 102948.726562 70.029442 4749.232422 70.065933 64458.171875 70.651207 3918.891113 72.081558 4312.986816 74.15554 4711.288086 79.018761 5732.885254 80.050247 4661.780273 81.034264 5381.683105 82.042328 6832.043945 82.065559 9516.067383 83.036423 6504.686035 83.03949 14774.628906 83.049713 2271346.0 83.060043 16091.144531 86.006523 17783.658203 87.026642 7948.34375 92.550087 30493.144531 93.033974 18091.982422 95.049278 4540.744629 96.044746 18035.195312 99.044281 8443.213867 106.065323 18663.736328 107.049492 15446.90332 108.044113 6133.146484 109.052437 113530.195312 109.05999 5246.27832 110.060318 545624.25 110.068626 7335.496582 110.474152 6021.536621 111.011047 11811.069336 111.013893 8118.979004 111.023529 27235.775391 111.028236 85879.742188 111.031807 65111.65625 111.044258 12972196.0 111.056877 68164.867188 111.06041 71329.882812 111.064957 33470.753906 111.069603 19275.882812 111.073792 13243.777344 111.080406 6143.71875 111.081947 6193.51709 113.984596 14952.756836 114.000931 2275585.75 114.03717 62668.585938 114.055359 13481.257812 116.07029 25422.447266 120.04454 17125.767578 121.028763 9179.148438 122.060287 69065.15625 126.037453 9877.629883 126.054947 12594.955078 126.066017 10808.99707 128.052963 33505.714844 128.070633 55926.054688 131.048843 13174.479492 132.043915 6843.364746 133.028015 11855.381836 134.036789 9711.107422 134.05986 160192.53125 135.044876 9203.115234 137.005234 53800.3125 137.070557 34628.570312 138.055176 6408.403809 139.020935 18608.701172 139.086945 11232.834961 142.049454 10904.880859 146.060135 20010.59375 148.038986 11284.898438 148.076096 10162.335938 150.054367 7416.263672 153.069138 6038.570801 154.030777 6039.003418 160.028397 8073.988281 160.04245 533229.625 161.070755 6294.549316 162.054474 76941.640625 163.020554 11750.974609 164.01619 6949.274414 165.036835 8195.228516 165.065765 122159.445312 166.032028 18167.933594 167.081512 21395.25 169.042862 10382.424805 169.065109 10724.817383 171.080292 21015.117188 172.074982 10301.249023 173.071213 8210.639648 174.055145 26212.052734 174.089783 5903.262207 177.065735 17795.748047 178.031448 33538.703125 180.047531 175473.71875 181.043259 7284.146973 183.059052 6181.978027 183.077316 24134.449219 184.132736 6115.913086 185.092636 16061.929688 186.053955 6491.625488 186.09082 34526.007812 187.05101 5527.560547 187.057266 8020.427734 187.075104 120489.757812 188.106689 6838.252441 189.066559 37289.289062 190.033188 9052.225586 190.0495 145024.28125 191.015839 14770.166992 193.060532 86575.59375 194.027283 10570.578125 197.039871 6090.371094 197.059708 11484.217773 198.091141 24634.794922 199.056915 9311.557617 199.075226 259879.578125 199.094574 7342.029785 200.03775 6623.752441 201.065201 9465.259766 203.070557 14047.914062 205.060669 14392.861328 206.02681 47132.90625 208.042343 1072648.0 209.038147 8357.896484 210.090134 6896.125977 211.053391 15680.385742 211.071045 276638.25 213.052902 7969.346191 214.085846 1274451.5 215.048126 28740.363281 215.094223 17273.683594 216.101578 81360.359375 217.060883 33986.695312 220.096573 6914.505371 222.045471 17774.460938 226.085678 55842.277344 227.04837 30873.892578 228.03067 6587.982422 228.101807 26300.330078 229.06073 9326.134766 229.095978 6019.267578 234.021484 174969.859375 237.102036 5105.401367 238.084442 9302.28418 240.065536 7831.368164 241.060669 13576.485352 241.095581 10894.017578 242.060806 3569.797363 242.080521 312245.53125 243.111618 27868.537109 247.091614 6307.474121 249.106384 6360.882812 252.032089 8818.061523 253.096954 7702.104492 254.080872 36002.730469 255.043045 52138.671875 255.112885 14156.191406 256.095764 20450.904297 259.070221 46741.339844 259.107697 29708.273438 270.077728 16934.505859 270.149841 9571.675781 271.107178 369556.3125 272.091583 6734.698242 275.06485 28071.791016 275.085999 27712.060547 277.10025 31451.800781 280.064178 6149.494141 281.091309 12843.545898 282.075623 31874.025391 283.10733 9599.271484 293.089386 5691.633789 299.102173 374059.1875 300.066467 25049.189453 303.077576 40460.855469 305.094879 92618.601562 307.075134 9842.980469 321.089813 114593.5625 322.07251 5293.905273 325.064728 5060.129883 331.072906 12512.618164 339.094299 4923.17041 349.084534 883769.625 364.095367 9290.969727 366.109497 39213.804688 366.144867 4360.170898 369.128204 5929.335938 378.110352 6640.51123 386.152863 14617.794922 413.117188 13624.393555 430.139526 12640.206055 441.110168 39805.359375 458.070465 8571.225586 458.136871 616142.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350606 PEPMASS=458.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CO)o4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C16H20N5O9P/c22-4-9-2-1-8(29-9)3-17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(30-16)5-28-31(25,26)27/h1-2,6-7,10,12-13,16,22-24H,3-5H2,(H,17,18,19)(H2,25,26,27)/t10-,12-,13-,16-/m1/s1 INCHIAUX=SQUMKDZUMKFSRO-XNIJJKJLSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350606 SCANS=7579 50.900509 7812.536621 54.199631 3508.425293 57.021042 10879.49707 59.957661 3334.993408 61.52356 5398.873535 63.51083 3402.648193 65.039726 6242.013184 76.141258 4329.367188 83.049759 116167.6875 83.054733 3393.918701 92.548317 7668.828613 92.554581 14424.615234 97.028809 171510.578125 97.035149 7693.220215 98.984657 4150.532227 110.059776 3620.557373 111.044312 1116560.375 111.060059 5382.314941 119.035942 7435.744629 120.043739 4309.066406 126.882133 4393.328613 136.040024 21059.71875 136.044403 14847.046875 136.061691 2974307.5 136.078964 16174.228516 136.083466 23345.310547 136.095291 5011.104004 137.044998 4320.561523 146.045898 17460.599609 148.0616 642125.9375 152.956558 4057.501709 159.903046 3496.446045 162.041214 4150.54541 178.071091 4527.832031 186.077377 6198.046875 200.093414 11127.107422 210.077072 87044.054688 210.095642 2963.681396 216.088303 29527.564453 228.027847 12167.65918 228.041046 29340.486328 228.087677 4325800.5 228.124023 13623.65918 228.135315 31141.703125 234.185455 4498.406738 243.486115 4440.797363 246.0457 16938.589844 246.0578 14577.131836 246.09819 2637502.5 246.151505 16877.263672 250.093552 27951.494141 348.069824 404570.75 360.069946 4701.180176 360.131165 9685.057617 440.096008 674985.0625 458.106689 149599.171875 458.339905 16639.591797 END IONS BEGIN IONS TITLE=CCMSLIB00016350607 PEPMASS=480.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(CO)o4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C16H20N5O9P/c22-4-9-2-1-8(29-9)3-17-14-11-15(19-6-18-14)21(7-20-11)16-13(24)12(23)10(30-16)5-28-31(25,26)27/h1-2,6-7,10,12-13,16,22-24H,3-5H2,(H,17,18,19)(H2,25,26,27)/t10-,12-,13-,16-/m1/s1 INCHIAUX=SQUMKDZUMKFSRO-XNIJJKJLSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:2369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350607 SCANS=7580 51.172619 2748.34082 51.341702 7972.053711 53.34293 11105.488281 59.415501 2700.85083 66.151962 2485.364014 66.764397 2773.680664 75.593277 3081.500732 80.728622 2407.128418 92.551514 11313.387695 97.028664 4740.496094 111.044273 17274.759766 119.010468 106990.523438 120.966232 144355.9375 120.975159 5321.990234 124.334747 3172.63208 136.061661 39067.375 138.976257 3611.063965 148.06163 7146.855957 158.04364 22620.308594 170.043304 22579.710938 180.965393 2808.249512 216.987503 4053.751221 228.087769 21653.632812 234.997589 88663.03125 238.069275 5874.643555 246.098831 35229.953125 250.069717 464596.875 250.093124 60649.257812 268.080048 922167.3125 274.382721 3100.073242 307.684967 3567.467529 348.046356 3783.824463 360.129456 32412.710938 370.052826 14639.267578 378.140381 5134.205566 382.111359 19906.033203 400.126038 3539.935059 462.078094 142570.796875 478.90097 3166.748047 480.088684 208297.921875 480.16217 4907.157715 END IONS BEGIN IONS TITLE=CCMSLIB00016350608 PEPMASS=460.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccc(CO)o3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O6S/c1-22(2)17(21(29)30)25-19(28)16(20(25)32-22)24-18(27)15(12-6-4-3-5-7-12)23-10-13-8-9-14(11-26)31-13/h3-9,15-17,20,23,26H,10-11H2,1-2H3,(H,24,27)(H,29,30)/t15-,16-,17+,20-/m1/s1 INCHIAUX=BVFMZMBTYACWPN-PDOICOKGSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350608 SCANS=7581 55.055069 987354.9375 65.039169 227433.890625 65.747704 73858.25 69.034126 481002.8125 69.832123 67085.132812 70.065689 206181.78125 71.050484 73442.351562 83.049721 10050223.0 83.053909 127456.382812 83.054977 148991.609375 86.167992 75245.203125 92.551826 274778.40625 93.409019 72665.945312 106.065376 7444254.0 108.044456 98091.539062 109.052406 1119868.375 110.060303 764568.875 111.028183 429704.53125 111.03196 239903.03125 111.044273 58520032.0 111.060226 370752.0 111.064568 139517.53125 114.0009 519131.0625 114.0373 381053.75 118.065514 133114.828125 120.044937 114099.796875 128.05336 134414.109375 137.070786 105384.507812 146.059723 178940.15625 147.091843 104474.9375 155.085373 169929.171875 160.032288 63476.28125 160.042465 4685043.5 160.056091 147608.296875 164.052414 716588.4375 165.065735 229615.453125 170.096176 175038.296875 171.080048 848027.6875 173.070862 191178.25 174.039566 208315.71875 174.054703 3380494.75 181.064331 145592.8125 183.079926 1988262.625 191.08165 291770.46875 192.03009 193450.0 192.047546 3161669.25 193.061081 112851.984375 198.075439 101837.25 198.09108 5810438.5 200.106812 324965.84375 200.711365 104930.585938 201.065475 115882.296875 210.091461 238029.25 211.071136 389466.71875 212.106369 249691.265625 215.049591 130837.789062 218.0271 322609.5 222.091354 126129.132812 225.103455 111890.679688 226.085907 2829756.75 227.047714 131894.421875 237.102905 103180.507812 238.0867 280820.34375 239.11705 112121.171875 240.101151 294574.3125 243.112366 138061.6875 255.112183 2887174.25 255.138351 145371.109375 259.092072 128927.296875 265.095245 101099.507812 266.081482 318963.1875 283.107025 2187121.75 284.074036 360102.0625 289.100494 183973.234375 305.095551 208956.4375 310.053986 90658.742188 323.102356 102417.335938 333.088745 434366.875 350.11618 3146450.25 362.117218 157381.046875 370.159485 106320.25 397.120819 170774.734375 425.116577 351009.78125 442.142365 5123822.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350609 PEPMASS=460.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccc(CO)o3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H25N3O6S/c1-22(2)17(21(29)30)25-19(28)16(20(25)32-22)24-18(27)15(12-6-4-3-5-7-12)23-10-13-8-9-14(11-26)31-13/h3-9,15-17,20,23,26H,10-11H2,1-2H3,(H,24,27)(H,29,30)/t15-,16-,17+,20-/m1/s1 INCHIAUX=BVFMZMBTYACWPN-PDOICOKGSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350609 SCANS=7582 51.78495 53044.265625 51.848591 52098.511719 55.05508 491214.3125 65.0392 112492.859375 65.355331 48750.15625 67.054947 47567.902344 69.034111 192353.71875 70.065857 78850.070312 80.049728 54531.390625 82.023499 52212.847656 83.049713 6330564.0 83.053726 69673.898438 83.054977 40223.949219 86.101341 51524.324219 87.949959 53523.464844 92.55378 125071.539062 93.034218 63854.425781 106.065376 4659626.5 109.05217 634422.8125 110.060303 574524.0625 111.028107 273502.40625 111.044273 38398668.0 111.059952 266050.4375 111.671532 59048.988281 114.001007 404125.65625 114.037613 245330.96875 118.065208 135291.59375 119.048866 63881.71875 120.044487 96244.671875 128.053146 141506.703125 146.059723 126828.226562 150.094086 99886.625 150.417206 61122.964844 152.793777 56519.4375 155.08548 157485.203125 160.032135 56881.804688 160.042496 3034207.25 160.056183 82176.789062 164.016693 75021.367188 164.05249 375608.0 165.066025 170509.578125 166.031815 101799.515625 170.096451 144673.265625 171.080353 498554.53125 173.070648 198822.546875 174.054718 2051944.875 183.080246 1348843.625 187.651062 69159.210938 189.068314 73636.820312 191.081741 144032.546875 192.047424 2034957.125 198.072159 133640.625 198.091049 3685415.5 198.109924 94227.34375 200.107285 260670.0 211.071457 261757.65625 212.10817 147685.984375 218.026703 142569.5625 226.085754 1834676.5 227.049088 146822.078125 227.115997 75534.109375 235.866104 62252.640625 238.086319 232690.96875 239.117737 115371.851562 240.102432 199870.828125 243.112762 108567.648438 255.112228 1758807.5 266.081696 140066.234375 283.10733 1514811.125 284.073181 234714.078125 305.095703 125306.640625 307.075897 100217.273438 308.254303 62198.816406 333.090912 283823.6875 350.116302 2097387.0 350.15863 119345.757812 362.116699 91955.96875 363.369934 65921.421875 397.122772 113718.296875 425.115601 326741.5625 442.079346 118648.554688 442.142426 3284255.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350610 PEPMASS=234.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccc(CO)o2)cc1 INCHI=InChI=1S/C13H15NO3/c1-16-11-4-2-10(3-5-11)14-8-12-6-7-13(9-15)17-12/h2-7,14-15H,8-9H2,1H3 INCHIAUX=ZOMUZXRSOWKEEW-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350610 SCANS=7583 52.031719 7028.203613 55.055099 95675.585938 65.039383 33138.855469 69.034264 44373.960938 74.899429 7708.958496 77.110489 7812.444824 83.049721 1252787.625 91.181488 7991.524414 92.553452 29995.660156 107.504738 9713.292969 109.052063 46022.523438 111.010559 12681.410156 111.028229 58985.71875 111.032013 51643.554688 111.044296 9531390.0 111.060257 62405.964844 122.060097 68192.710938 124.075722 948917.75 124.084976 24703.380859 133.454102 8256.835938 136.075638 18296.201172 142.646835 8906.744141 160.995636 8641.248047 204.82074 10496.993164 216.101288 10712.21582 216.175781 10995.301758 234.111359 26101.519531 234.184601 114004.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016350611 PEPMASS=222.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NCc2ccc(CO)o2)cc[nH]1 INCHI=InChI=1S/C10H11N3O3/c14-6-8-2-1-7(16-8)5-12-9-3-4-11-10(15)13-9/h1-4,14H,5-6H2,(H2,11,12,13,15) INCHIAUX=PHBJRSFXAFRHDC-UHFFFAOYSA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350611 SCANS=7584 51.018509 6386.75293 55.055092 12165.511719 58.995861 10692.308594 65.039398 9914.585938 67.054787 8285.601562 68.161743 4161.467285 69.034111 12078.566406 74.060692 7184.787598 75.027237 3770.087158 80.645264 3039.846924 83.049728 265397.40625 83.053627 3946.812744 84.08136 5704.45752 85.06543 11061.359375 86.060707 8448.493164 88.022057 65826.898438 92.049751 4137.291016 92.552208 4854.313477 94.080566 3199.177002 95.024689 10561.482422 100.021973 41868.0625 101.036087 5708.025879 101.042328 95954.898438 102.037567 132820.21875 104.053101 16344.25293 104.070908 337985.40625 104.081146 4932.310059 107.04937 7542.040527 108.044449 4018.11084 110.052773 4953.425293 110.060303 70767.625 111.044296 1741996.125 111.060028 11039.979492 112.050774 552432.4375 114.091568 31581.693359 115.021446 11834.280273 118.032318 85509.421875 119.052483 46706.3125 134.059265 4788.210449 136.039185 220973.359375 136.049789 6614.625488 142.068634 10611.865234 143.060242 28445.929688 144.067947 7479.999512 156.083511 7432.177734 159.054932 4361.122559 161.071121 23193.996094 162.065979 479648.96875 173.08667 36347.792969 174.079086 5720.209961 174.094513 216280.921875 176.081696 22159.439453 186.049927 4083.833496 186.066345 195449.484375 186.094482 2183239.5 186.139008 6198.336914 187.050278 23937.072266 188.127121 5025.086426 203.139893 4143.752441 204.036438 19173.472656 204.076614 3118079.25 204.10463 667914.875 204.127197 6606.883789 222.115402 531935.625 222.186462 4704.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016350612 PEPMASS=474.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccc(CO)o2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H20N5O10P/c22-4-8-2-1-7(30-8)3-17-16-19-13-10(14(25)20-16)18-6-21(13)15-12(24)11(23)9(31-15)5-29-32(26,27)28/h1-2,6,9,11-12,15,22-24H,3-5H2,(H2,26,27,28)(H2,17,19,20,25)/t9-,11-,12-,15-/m1/s1 INCHIAUX=AYVXDJDTVXNUFZ-SDBHATRESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:2731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350612 SCANS=7585 50.56908 2631.39624 55.054989 3179.566406 61.020279 3480.384521 62.64283 2283.330566 79.125313 2679.370605 83.049713 32257.626953 92.547897 6615.105957 92.554237 10888.333984 97.028793 26324.515625 110.060226 45365.195312 110.154373 3293.839844 111.04425 234347.890625 135.031097 4809.555664 136.013885 3410.824463 152.056488 467344.375 153.040421 5412.006836 164.056412 59786.980469 180.051285 10623.524414 202.073196 214756.21875 210.934875 3064.571533 220.071045 25922.773438 244.030228 12421.800781 244.042648 8673.303711 244.082428 1788422.625 244.133926 12134.296875 262.093018 78454.226562 364.064789 36415.269531 424.809845 3415.104248 456.089569 14454.874023 474.101318 7939.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016350613 PEPMASS=496.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_5-(Hydroxymethyl)furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccc(CO)o2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H20N5O10P/c22-4-8-2-1-7(30-8)3-17-16-19-13-10(14(25)20-16)18-6-21(13)15-12(24)11(23)9(31-15)5-29-32(26,27)28/h1-2,6,9,11-12,15,22-24H,3-5H2,(H2,26,27,28)(H2,17,19,20,25)/t9-,11-,12-,15-/m1/s1 INCHIAUX=AYVXDJDTVXNUFZ-SDBHATRESA-N PUBMED=5-(Hydroxymethyl)furfural_Amine_batch4_P4_C7.mzML:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350613 SCANS=7586 55.120232 3160.274902 55.379539 2381.375732 63.09856 2409.453613 67.215622 2300.830811 85.360771 2402.377686 86.155312 2525.57666 88.913521 2702.286133 92.549759 8341.561523 105.901558 2924.541016 119.010323 7650.362305 120.6381 2690.229736 120.966187 9967.928711 133.172562 2527.813965 145.850845 2481.469482 174.039398 3688.497559 188.872025 2804.558594 234.998077 5342.84668 238.84343 2954.340088 266.064789 37355.820312 284.07486 293415.1875 404.86673 3013.707764 478.071472 10270.527344 496.082489 32772.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016350614 PEPMASS=332.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_glucose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C15H25NO7/c1-23-13-6-9(2-3-10(13)18)4-5-16-7-11(19)14(21)15(22)12(20)8-17/h2-3,6,11-12,14-22H,4-5,7-8H2,1H3/t11-,12+,14+,15+/m0/s1 INCHIAUX=WHYUNIWVAJOARM-CTHBEMJXSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350614 SCANS=7587 55.819908 2283.057129 56.01318 2391.747803 69.034103 5514.275391 70.258461 2592.70752 72.704468 2511.858398 83.041077 3170.86499 83.0494 2970.504395 85.028702 3325.608398 90.977173 13261.869141 91.054527 31475.917969 91.667717 2622.35498 92.552902 18856.830078 95.049583 26953.412109 96.581078 3172.807617 103.039001 4560.973633 110.060272 2692.64502 111.044167 5532.459473 119.040901 4802.831543 119.049179 73408.867188 123.080307 9524.188477 128.070084 4345.144531 129.054565 10337.886719 136.051193 14901.696289 137.059235 12382.773438 146.081116 4605.847656 151.042419 4643.149414 151.075165 1609665.125 151.100174 13619.738281 152.578873 2952.118652 158.96376 9326.598633 161.41124 2726.231201 163.074844 10746.166016 164.091583 49075.816406 167.471832 3037.492432 168.101486 8362.491211 176.091537 10474.674805 180.1017 59126.988281 182.102036 216974.65625 194.101974 26623.117188 194.117859 6199.843262 200.500961 3134.917236 206.038712 3522.712891 222.495132 3182.624512 226.951035 5804.10498 314.158752 71673.328125 314.229187 5106.718262 332.087372 14029.490234 332.103149 9828.0 332.169647 2191754.5 332.234131 11769.875 332.251892 17073.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016350615 PEPMASS=354.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O INCHI=InChI=1S/C15H25NO7/c1-23-13-6-9(2-3-10(13)18)4-5-16-7-11(19)14(21)15(22)12(20)8-17/h2-3,6,11-12,14-22H,4-5,7-8H2,1H3/t11-,12+,14+,15+/m0/s1 INCHIAUX=WHYUNIWVAJOARM-CTHBEMJXSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350615 SCANS=7588 51.815399 1824.847534 57.413841 1812.443848 58.17976 1980.729126 59.54895 1874.485352 71.982826 3658.392578 86.015442 5426.055176 88.537018 5492.689941 90.977142 48371.378906 91.980614 12721.59375 158.963669 32837.347656 159.967072 21480.181641 187.057358 12245.327148 187.144913 2642.796143 226.952469 6248.026367 227.954742 6935.465332 238.635742 2541.918701 354.15152 1014841.3125 354.245361 8365.363281 354.264008 5296.940918 END IONS BEGIN IONS TITLE=CCMSLIB00016350616 PEPMASS=359.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C15H22N2O8/c18-7-11(20)14(24)13(23)10(19)5-16-9-3-1-8(2-4-9)15(25)17-6-12(21)22/h1-4,10-11,13-14,16,18-20,23-24H,5-7H2,(H,17,25)(H,21,22)/t10-,11+,13+,14+/m0/s1 INCHIAUX=QCEVTYUOILODTJ-OIMNJJJWSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:2813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350616 SCANS=7589 52.34811 2179.724121 60.718281 1909.975586 60.964588 2124.920166 62.01833 1826.396851 71.8629 1971.570435 92.55397 2974.20459 120.044441 4030.726807 127.039803 2074.860352 145.396606 2304.696777 207.076401 5847.606445 266.102325 16452.099609 284.079926 4675.854492 284.112427 235117.84375 329.863251 2859.448242 359.144775 5913.664551 END IONS BEGIN IONS TITLE=CCMSLIB00016350617 PEPMASS=359.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C15H22N2O8/c18-7-11(20)14(24)13(23)10(19)5-16-9-3-1-8(2-4-9)15(25)17-6-12(21)22/h1-4,10-11,13-14,16,18-20,23-24H,5-7H2,(H,17,25)(H,21,22)/t10-,11+,13+,14+/m0/s1 INCHIAUX=QCEVTYUOILODTJ-OIMNJJJWSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350617 SCANS=7590 50.718761 2131.192627 71.027397 2408.242432 90.977127 5123.976562 92.550858 3346.804932 100.476547 2450.915283 105.240646 2407.661865 120.044296 13386.737305 146.06015 3303.408936 159.075928 3016.607666 162.054428 4773.355957 166.085953 13338.369141 174.058624 2310.950195 176.069992 4365.898438 176.103928 2856.181885 196.809082 2940.438232 198.69397 2110.766357 207.076111 39207.03125 221.091568 3879.101318 228.021439 3302.281738 230.079681 2726.064697 248.091461 4028.643799 266.10202 47387.007812 284.112305 915853.6875 359.144409 30743.941406 359.220612 4535.668457 END IONS BEGIN IONS TITLE=CCMSLIB00016350618 PEPMASS=296.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H25NO7/c14-7-9(16)12(20)11(19)8(15)6-13-5-3-1-2-4-10(17)18/h8-9,11-16,19-20H,1-7H2,(H,17,18)/t8-,9+,11+,12+/m0/s1 INCHIAUX=OBLCRMFEGVGXRF-LUTQBAROSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350618 SCANS=7591 52.460979 1999.72937 54.068691 2021.241333 55.70203 1744.910156 58.340561 2028.824951 60.97427 2014.342041 69.033997 5246.940918 69.070602 5567.952637 74.041702 5553.935059 77.002228 1961.50708 81.033836 2680.417969 83.049553 3513.580322 85.028954 5768.534668 90.977142 38478.636719 91.98027 9902.881836 92.218697 2585.484375 92.549438 3120.87207 96.080933 3262.661133 97.064911 2495.531738 98.096764 32067.710938 103.039078 9379.561523 104.992561 18630.044922 111.044243 7019.25 112.075867 2420.560547 112.11216 5492.190918 113.503548 2903.055908 114.091553 35242.402344 115.074829 4133.85791 120.080673 8884.605469 121.084328 13556.336914 126.091377 54730.445312 129.054306 9653.674805 132.003174 92299.25 132.101761 25848.699219 140.10672 18602.972656 144.101761 60559.390625 152.106247 2453.359375 156.101624 12214.34082 158.117325 19975.056641 158.963974 19064.814453 159.967468 19137.908203 164.091202 6901.134277 164.106598 5297.229004 167.114319 2530.934814 170.117767 4420.153809 172.690598 2255.391846 174.112671 12321.946289 175.086441 4827.014648 176.08989 4351.459473 180.10144 5971.382324 181.105347 15164.517578 182.11644 2358.258545 192.024063 244687.453125 193.026901 3823.199707 201.073608 7562.463379 206.117554 3515.400635 224.126846 3884.125732 226.044525 41348.273438 226.95163 3758.177979 227.048813 11632.611328 227.954849 7903.56543 228.049744 112974.179688 230.138474 3340.263184 233.086853 37256.777344 236.11145 14867.735352 242.138046 10307.613281 242.790604 2525.428955 242.8181 2527.506104 253.058807 2937.606934 255.049057 3928.22583 255.167068 5410.41748 260.149017 38689.054688 261.09433 4051.234619 278.159363 157585.171875 296.16983 1319209.25 296.23819 9526.861328 300.312378 2578.015869 END IONS BEGIN IONS TITLE=CCMSLIB00016350619 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C16H28N4O8/c1-20-8-18-5-9(20)4-10(16(27)28)19-13(24)2-3-17-6-11(22)14(25)15(26)12(23)7-21/h5,8,10-12,14-15,17,21-23,25-26H,2-4,6-7H2,1H3,(H,19,24)(H,27,28)/t10-,11-,12+,14+,15+/m0/s1 INCHIAUX=KSPILZHMWOFWTG-CWFCOSEVSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350619 SCANS=7592 56.40337 2499.293457 62.289268 2093.970215 73.479134 2193.713135 77.85643 2469.990479 92.549858 3663.705078 97.075912 2646.181152 97.821663 3299.05835 103.927856 2616.003174 109.076263 36792.261719 110.071426 3746.858643 124.08712 6941.033203 126.102768 8031.371582 150.102188 3430.558594 153.065292 13877.249023 168.112946 31264.916016 170.092148 49162.421875 175.991257 2471.661133 176.092194 9490.855469 180.113083 7678.291504 194.089966 8556.138672 194.102539 20943.316406 212.086594 2605.72876 212.102692 175507.34375 224.102875 61063.15625 227.41922 2769.778564 236.72345 2613.911133 241.128937 18145.771484 253.130341 10113.269531 254.123398 9055.741211 281.619019 2415.934082 333.154266 3170.986816 387.187042 11172.915039 405.197418 545994.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350620 PEPMASS=459.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_glucose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C20H30N2O10/c1-32-20(31)13(7-11-5-3-2-4-6-11)22-19(30)12(8-16(26)27)21-9-14(24)17(28)18(29)15(25)10-23/h2-6,12-15,17-18,21,23-25,28-29H,7-10H2,1H3,(H,22,30)(H,26,27)/t12?,13?,14-,15+,17+,18+/m0/s1 INCHIAUX=FOHVXFZEPSHARD-ILBNCKOZSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350620 SCANS=7593 51.02161 112050.195312 51.872768 3241.095947 56.050011 6116.651855 57.03429 4763.204102 58.066029 29746.705078 58.382118 3550.117188 61.029388 5015.297363 61.814381 3651.513916 63.02562 3938.791016 68.049973 7450.48877 69.03421 43088.65625 70.029068 3672.551025 70.248451 3718.251221 71.982491 4020.973145 73.029243 4929.387207 78.535812 3573.664307 80.32486 4238.933105 81.033783 16774.255859 82.02903 15480.958984 82.06543 4443.567871 83.049393 18261.941406 84.044823 30411.955078 85.018723 9805.484375 85.02861 15457.063477 86.015198 8017.595703 86.060272 7805.367676 87.044533 8506.610352 88.039627 27697.701172 92.55278 25115.716797 99.04438 19157.916016 100.039673 69543.921875 100.076118 6742.159668 102.055267 193080.53125 103.038948 14177.848633 108.570763 3899.044678 110.06012 24541.253906 111.037079 5769.525391 111.044296 93060.367188 112.039284 6952.064453 114.054871 4435.17627 114.797157 6080.913574 116.07074 5322.820312 117.054497 22150.013672 120.044289 23367.998047 120.072311 8089.505371 120.08078 144649.3125 121.064812 8894.331055 123.030441 4821.641113 124.039413 4273.538574 126.055054 10648.788086 128.070602 23020.427734 129.046051 6296.956055 129.054657 79879.78125 130.049423 18134.0 130.085907 9242.288086 131.049057 9174.55957 132.080627 34315.269531 136.075058 11610.978516 138.054764 42632.253906 146.08078 28489.455078 148.074951 4135.203125 149.637375 4218.071289 150.054535 7316.401367 154.086197 9501.973633 156.065628 29195.804688 158.096817 5339.191406 160.060501 6697.513184 162.054504 10130.290039 163.074615 14309.53125 164.091599 256390.0 164.105576 10762.448242 168.06398 4271.696289 172.096054 20685.222656 174.061218 7970.783203 174.075775 122069.5 175.086685 27754.261719 178.712479 3889.770996 180.066299 22569.236328 180.101608 242142.5 182.102264 44192.226562 187.0867 7092.199707 189.101868 29576.416016 190.089249 6478.102051 190.107056 148587.890625 192.023117 4369.720703 192.067902 7974.757324 192.086441 324268.59375 192.101913 68431.882812 198.07579 33978.460938 200.070297 39594.425781 208.117661 353413.21875 215.533722 3923.264893 216.086304 320027.03125 217.096985 14174.053711 218.080414 12182.12793 228.066025 5153.455078 229.095901 8701.765625 234.096741 496063.0 235.107071 50968.304688 245.090683 10149.138672 247.107361 85027.570312 249.122864 117052.671875 252.107285 1408224.75 257.091705 13328.37207 260.091797 21509.214844 277.117889 18000.164062 278.101807 6415.537109 285.121521 5706.969238 289.118347 9474.835938 295.129578 20887.783203 307.127563 8610.15918 321.144531 16394.587891 339.154907 14374.581055 345.143036 4785.935547 354.157043 4718.696777 381.164093 52431.628906 399.175598 391610.03125 423.174835 10065.236328 441.186005 71550.40625 459.063873 14057.548828 459.196442 2072660.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350621 PEPMASS=481.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C20H30N2O10/c1-32-20(31)13(7-11-5-3-2-4-6-11)22-19(30)12(8-16(26)27)21-9-14(24)17(28)18(29)15(25)10-23/h2-6,12-15,17-18,21,23-25,28-29H,7-10H2,1H3,(H,22,30)(H,26,27)/t12?,13?,14-,15+,17+,18+/m0/s1 INCHIAUX=FOHVXFZEPSHARD-ILBNCKOZSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350621 SCANS=7594 53.46133 16513.601562 53.46405 207981.671875 66.610817 3454.652588 71.982552 6277.868164 85.018784 7739.946289 86.015213 15746.601562 90.97686 13367.999023 92.550491 17907.333984 104.992287 4257.379883 106.235947 3649.242676 111.006088 4232.658691 120.292137 6721.446289 139.530762 4095.050049 143.031143 8479.959961 157.96106 4544.396484 158.963623 13648.238281 160.967926 6260.657227 167.11438 19661.376953 171.457489 4484.856445 173.041916 79633.070312 182.078445 4292.989746 187.056671 5280.952637 202.083511 407980.875 204.083893 258184.046875 204.103409 9398.608398 212.088806 5352.099121 226.950928 15158.779297 228.955048 5281.443359 230.099472 1073809.5 230.146851 6468.036621 256.094055 145798.953125 258.071472 4871.084961 269.125641 5192.170898 271.104889 9834.269531 293.012512 5402.20752 300.047974 5360.230469 300.083588 234666.796875 302.084167 126876.632812 421.158295 38520.175781 463.167053 57289.527344 480.993988 9282.150391 481.035522 28615.748047 481.063629 23548.890625 481.178406 3745363.25 481.294037 18196.585938 481.322235 28015.203125 481.363922 8478.107422 481.445953 5979.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350622 PEPMASS=391.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H26N4O8/c20-6-11(22)14(25)13(24)10(21)5-16-2-1-12(23)19-9(15(26)27)3-8-4-17-7-18-8/h4,7,9-11,13-14,16,20-22,24-25H,1-3,5-6H2,(H,17,18)(H,19,23)(H,26,27)/t9?,10-,11+,13+,14+/m0/s1 INCHIAUX=OXSGHZFIKGQDFT-UKDBCKEFSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350622 SCANS=7595 55.764511 1945.647583 57.14534 2232.073975 63.563801 2320.92627 69.034081 2493.507812 73.788849 2388.874512 85.344887 2255.64209 92.549591 16050.43457 95.060799 4139.190918 102.055717 3507.148438 110.071503 188539.859375 110.077599 3478.676025 116.07048 3469.003906 121.066109 2538.661865 122.060272 4546.622559 129.054703 3215.300537 138.066238 2841.966797 141.417816 2465.541016 149.023224 16781.894531 152.069168 6089.422363 152.08168 142239.3125 156.076584 195168.140625 158.081009 3988.003174 159.772873 2768.281982 161.178207 2774.764648 164.081192 23916.703125 164.091568 2683.628662 167.033127 3014.286133 168.307159 2834.076904 176.091888 20640.453125 180.076492 65935.390625 192.076172 7644.719238 194.102127 154529.75 194.120316 5645.672852 198.07283 3880.487793 198.087006 256895.234375 208.111588 13937.043945 210.087097 84671.28125 218.101379 4053.977539 236.111786 16611.289062 239.113373 2826.583252 254.122894 312804.40625 273.118011 2931.185059 355.178772 4279.785645 373.182434 3278.727051 391.181427 686098.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350623 PEPMASS=340.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H25N3O8/c13-12(23)14-3-1-2-6(11(21)22)15-4-7(17)9(19)10(20)8(18)5-16/h6-10,15-20H,1-5H2,(H,21,22)(H3,13,14,23)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=KHIOLKVBKLESSJ-SRQGCSHVSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350623 SCANS=7596 60.449501 2171.427734 69.033852 4827.820801 70.06588 40356.660156 71.378967 2079.451172 80.784477 3474.459473 81.033707 2667.246338 85.028542 2293.24292 88.957153 2659.740723 92.550232 7283.916016 99.04451 2915.143799 111.043663 10422.511719 113.071198 23419.660156 114.054802 6890.325684 115.08622 6486.992676 116.070259 5427.592285 125.070541 9246.057617 127.086449 14707.842773 128.069977 7993.732422 129.054886 12057.576172 139.085556 5404.005371 159.076065 19624.167969 164.091507 26618.921875 171.076157 37469.242188 182.102203 39971.980469 185.091293 5558.108398 207.111115 3209.233398 208.862411 2460.393311 216.122314 8251.538086 234.134201 6686.165527 241.115829 3732.75415 259.128479 60552.769531 260.110992 3096.980225 261.144623 12966.898438 262.127594 2958.015869 277.138977 68329.21875 279.154663 25637.3125 280.138947 18874.384766 287.122559 7970.49707 297.165863 25864.515625 305.134094 65787.914062 306.116547 3693.428467 323.144257 803851.9375 323.222839 6008.879883 340.170837 169065.859375 340.226227 4494.505371 340.391174 7275.01709 END IONS BEGIN IONS TITLE=CCMSLIB00016350624 PEPMASS=340.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H25N3O8/c13-12(23)14-3-1-2-6(11(21)22)15-4-7(17)9(19)10(20)8(18)5-16/h6-10,15-20H,1-5H2,(H,21,22)(H3,13,14,23)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=KHIOLKVBKLESSJ-SRQGCSHVSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350624 SCANS=7597 54.149151 2931.256104 56.706249 3178.0354 60.045059 6773.791016 69.03418 37143.683594 70.065849 264025.90625 70.071426 6723.771973 80.784569 7417.887207 81.033768 13783.297852 82.065773 7156.035156 83.049454 14725.813477 85.028664 14874.78125 85.040527 4876.680664 87.044411 5407.191406 92.552971 19023.609375 98.060013 5994.072266 99.044167 10800.587891 99.091766 5171.916504 100.07579 10954.241211 103.039093 16225.723633 110.059998 12359.583984 111.037987 4970.299805 111.044228 47825.972656 113.071152 161582.59375 113.077942 3277.478271 114.055153 44881.390625 115.086891 40956.425781 116.070778 30793.587891 117.054604 11123.113281 125.070824 57853.960938 127.077904 6483.873047 127.086617 80152.382812 128.070572 47198.855469 129.054535 58087.351562 139.085892 12151.923828 141.102371 7263.544434 142.085648 15679.337891 145.073334 13265.467773 146.08107 22879.898438 147.064407 5148.416992 155.081192 16363.030273 157.096405 4268.22998 159.076233 128902.195312 164.091599 158581.671875 165.101562 8740.974609 165.121033 4180.516113 171.076126 214319.53125 174.075363 10139.853516 182.102112 258830.890625 182.115433 3972.877686 183.075211 6315.865723 185.091721 38673.636719 201.085846 13854.583984 205.097198 7267.310547 207.112076 10937.845703 208.080856 5391.598145 209.091721 6541.218262 213.087036 5460.894043 216.122635 52514.335938 223.107376 12765.707031 234.133072 75020.390625 239.102905 6081.753418 241.11731 25585.304688 243.09726 5808.038574 251.101669 13049.782227 259.128418 338298.78125 260.11261 11343.838867 261.143921 80808.070312 262.127594 21224.511719 269.114105 7074.870605 271.077148 7126.665039 272.079254 35461.972656 277.138916 431196.3125 279.154663 152080.4375 280.138794 107076.0625 287.122864 37902.632812 288.10672 8696.388672 297.164948 105480.929688 305.133667 407614.28125 306.116516 18475.296875 323.064636 32816.511719 323.08313 20629.667969 323.144196 4351433.5 323.207581 23700.642578 323.22345 28314.541016 323.24585 10100.359375 340.084351 6100.202637 340.170746 915919.875 340.393616 9415.43457 END IONS BEGIN IONS TITLE=CCMSLIB00016350625 PEPMASS=362.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H25N3O8/c13-12(23)14-3-1-2-6(11(21)22)15-4-7(17)9(19)10(20)8(18)5-16/h6-10,15-20H,1-5H2,(H,21,22)(H3,13,14,23)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=KHIOLKVBKLESSJ-SRQGCSHVSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350625 SCANS=7598 50.794041 2540.051758 81.708549 2536.914062 90.536888 3595.510742 90.977211 16279.817383 92.551262 16211.512695 112.695351 2443.730469 114.710663 2526.868164 116.386803 2690.323975 138.052353 59812.214844 140.128326 2562.593994 141.211807 2784.328125 153.063217 90147.8125 158.963806 16207.658203 166.094681 4387.991211 173.042908 5348.650391 181.0578 30906.337891 194.090469 2938.462402 204.067993 3626.679199 204.083939 285008.84375 226.045303 11312.848633 226.951965 8805.366211 240.397446 2840.84668 275.15625 26239.585938 283.127228 7063.473633 284.110291 4978.3125 301.136353 170264.125 301.172241 4369.162598 302.120972 27457.808594 316.147095 9643.75 318.165009 4411.23584 319.146912 287827.40625 327.115112 24878.349609 344.140717 22144.414062 345.126129 880561.625 355.735504 2993.796875 362.057892 16622.158203 362.077911 9403.280273 362.152466 2163725.0 362.245544 15876.070312 362.2724 5676.118164 END IONS BEGIN IONS TITLE=CCMSLIB00016350626 PEPMASS=348.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H25NO8/c1-16(6-12(21)14(23)15(24)13(22)7-17)5-11(20)8-2-3-9(18)10(19)4-8/h2-4,11-15,17-24H,5-7H2,1H3/t11?,12-,13+,14+,15+/m0/s1 INCHIAUX=NTJCLDXCSAFRAS-ADSKKKOISA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350626 SCANS=7599 57.279129 1832.674072 63.644169 1938.452881 68.125687 2077.959473 69.033989 3931.006348 77.08728 2255.45752 87.044724 2133.400391 88.832077 2129.585449 92.552116 4515.936035 111.044357 3558.012695 137.059296 15717.629883 142.085999 3115.819092 151.075485 3376.422852 160.095795 3186.140869 165.078674 10835.017578 166.086288 35254.359375 178.085922 5490.753906 178.107178 37254.296875 180.101517 23116.654297 185.990677 3014.328857 206.102646 2584.561768 312.143158 8421.757812 327.369141 2484.996094 330.154114 291175.0 348.164337 91826.90625 348.284851 3035.413818 348.325806 2828.628662 END IONS BEGIN IONS TITLE=CCMSLIB00016350627 PEPMASS=309.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_glucose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H28N2O6/c1-9(17)15-6-4-2-3-5-14-7-10(18)12(20)13(21)11(19)8-16/h10-14,16,18-21H,2-8H2,1H3,(H,15,17)/t10-,11+,12+,13+/m0/s1 INCHIAUX=JSCNOTMMXAHTNT-UMSGYPCISA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350627 SCANS=7600 60.045261 24931.822266 69.034157 82646.3125 69.070427 24482.837891 69.559464 10779.289062 72.045067 118779.414062 73.029053 10812.12207 73.883713 13088.5625 73.938858 10072.112305 77.298599 52196.167969 81.034019 34355.160156 83.04966 26229.056641 84.081306 194259.0625 85.028816 38006.527344 86.09697 539385.25 86.101334 9615.711914 90.97715 41037.875 92.552429 44981.257812 98.090317 23534.982422 98.096809 693844.1875 99.044678 20866.816406 99.345047 9922.677734 103.039192 47392.234375 104.992531 45854.917969 110.060349 22711.607422 110.097481 15631.820312 111.044296 139714.046875 112.112221 168585.671875 114.091904 12137.294922 121.798737 9980.898438 122.059479 11627.12207 124.112427 21558.695312 126.091217 66755.835938 128.070572 17471.175781 128.106964 1409017.25 129.054459 59387.332031 136.111801 97066.375 139.122391 12171.954102 145.124405 15352.352539 145.133377 897132.9375 148.111847 22414.65625 149.622543 9531.607422 150.127396 39995.003906 152.106857 13795.957031 153.13855 103461.640625 157.119675 26035.529297 157.133316 1246276.125 158.963608 20601.091797 164.091522 122350.742188 168.336426 9944.5 171.149078 166280.5 172.97966 44110.339844 176.090668 11626.481445 178.122482 115596.3125 182.102402 71890.734375 183.149017 43950.667969 187.143799 165128.125 192.557983 10487.990234 195.148895 199502.0 196.133545 16921.113281 198.389481 10771.012695 209.164215 16404.464844 211.144058 63369.273438 214.143417 41380.066406 225.159927 31635.804688 228.414642 12075.879883 232.153915 350836.65625 237.159195 151025.828125 238.636795 13946.546875 249.180389 16903.390625 250.164673 191267.5 255.170258 47285.488281 267.190491 19661.945312 273.181274 82288.046875 291.190796 2473362.0 309.126312 145535.0 309.143829 100304.898438 309.201324 21563456.0 309.275391 132872.734375 315.27179 11878.098633 END IONS BEGIN IONS TITLE=CCMSLIB00016350628 PEPMASS=331.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H28N2O6/c1-9(17)15-6-4-2-3-5-14-7-10(18)12(20)13(21)11(19)8-16/h10-14,16,18-21H,2-8H2,1H3,(H,15,17)/t10-,11+,12+,13+/m0/s1 INCHIAUX=JSCNOTMMXAHTNT-UMSGYPCISA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350628 SCANS=7601 64.733963 21541.855469 72.271751 19605.210938 75.079712 23024.349609 80.296082 20280.052734 82.793938 100349.40625 85.068588 20389.640625 90.977089 67186.820312 92.551208 21513.578125 107.198647 21835.533203 145.133438 292889.21875 158.963776 54087.566406 167.115372 451349.125 173.04306 35352.859375 179.115051 59654.433594 187.057434 282320.4375 209.125259 30295.916016 221.016266 20892.263672 226.95163 46505.324219 256.171143 23924.550781 289.171936 36651.285156 313.172852 39019.003906 328.278412 25798.859375 331.011353 27408.003906 331.02887 43497.074219 331.077301 101977.585938 331.100983 330225.09375 331.118164 359897.09375 331.18335 51271864.0 331.247925 191978.59375 331.266083 365958.9375 331.289276 138249.859375 334.084137 35399.582031 334.126251 32258.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016350629 PEPMASS=312.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO9/c1-5(14)21-4-6(11(19)20)12-2-7(15)9(17)10(18)8(16)3-13/h6-10,12-13,15-18H,2-4H2,1H3,(H,19,20)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=ASRHRWXTOMMFLF-SRQGCSHVSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350629 SCANS=7602 69.034172 2516.959717 73.796623 1941.419434 76.969109 1869.803101 84.890701 2378.76123 88.039597 4503.811035 92.549828 2798.268066 100.03952 7595.324707 103.038879 2620.10498 106.049881 3044.459473 111.044083 3433.935059 114.055557 2296.241455 116.070312 3026.938721 118.049873 4373.286621 126.418877 2098.771484 126.608711 2091.992188 129.05452 5170.662109 130.049728 3352.858398 131.033722 2844.614258 145.133484 3147.134521 148.060287 5178.793457 156.963089 2351.343506 159.075912 2495.369385 160.059891 5077.446289 188.090195 3430.824951 206.101852 6017.935059 216.087692 3215.570801 224.495316 2359.003174 234.096466 13523.771484 247.043945 2490.250244 248.112595 9166.990234 252.107178 34861.320312 266.123016 21912.941406 270.117767 3165.103516 289.611786 2119.763672 294.117645 17217.441406 306.297577 2369.284424 311.833099 2299.261963 312.086365 30103.771484 312.128021 134186.515625 312.327026 4223.42041 312.361542 7290.67041 END IONS BEGIN IONS TITLE=CCMSLIB00016350630 PEPMASS=312.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_glucose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO9/c1-5(14)21-4-6(11(19)20)12-2-7(15)9(17)10(18)8(16)3-13/h6-10,12-13,15-18H,2-4H2,1H3,(H,19,20)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=ASRHRWXTOMMFLF-SRQGCSHVSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:2869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350630 SCANS=7603 52.825161 1931.018677 54.61166 1536.615479 58.413219 1678.639282 88.039757 4161.009766 92.549042 4778.949707 92.554939 3333.83667 100.039597 7723.772949 111.04406 3298.947998 116.070427 5128.680176 118.049759 4340.621094 123.934792 2046.064331 129.054062 5460.243164 130.049591 3427.975098 131.033447 3438.955078 145.134003 2360.174316 148.059952 4310.274902 158.461823 2332.536133 159.076172 3236.755859 160.060074 4874.384277 172.828735 1986.713135 206.102158 6045.797363 216.085815 2693.488281 234.096359 11372.095703 248.111984 7696.959473 252.107117 31330.037109 253.949936 3254.896484 266.122742 19894.095703 270.116974 3972.609619 294.118042 10671.131836 312.08728 11204.513672 312.12793 120460.960938 312.327911 4104.770996 312.359894 5011.635742 END IONS BEGIN IONS TITLE=CCMSLIB00016350631 PEPMASS=334.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO9/c1-5(14)21-4-6(11(19)20)12-2-7(15)9(17)10(18)8(16)3-13/h6-10,12-13,15-18H,2-4H2,1H3,(H,19,20)/t6-,7-,8+,9+,10+/m0/s1 INCHIAUX=ASRHRWXTOMMFLF-SRQGCSHVSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350631 SCANS=7604 51.29697 2529.547119 63.909851 2485.450928 66.513603 6247.483398 66.550201 2422.115479 78.978943 2615.263428 85.39537 2677.172607 92.55397 4212.361816 94.367798 2392.410645 103.937622 2706.228516 117.987793 15480.290039 131.09549 2342.974365 139.430832 2584.74292 173.041977 8835.170898 208.118103 7659.694824 226.518829 3510.112549 230.099106 22022.613281 246.09494 5072.371094 248.049515 5567.817383 249.032715 3737.796631 265.055603 232541.1875 265.999634 18299.931641 266.011292 12019.583008 266.058716 2461429.75 266.10672 10728.414062 266.118134 17228.285156 272.109741 10365.946289 274.089386 10863.087891 280.22937 2802.302246 284.240753 3048.075439 286.089142 5635.074707 288.040192 25035.84375 304.099854 4674.647949 316.099335 35643.664062 334.077881 4565.527344 334.110229 158398.421875 334.241699 3387.392334 END IONS BEGIN IONS TITLE=CCMSLIB00016350632 PEPMASS=302.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_glucose (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C14H23NO6/c16-8-12(19)14(21)13(20)11(18)7-15-6-10(17)9-4-2-1-3-5-9/h1-5,10-21H,6-8H2/t10?,11-,12+,13+,14+/m0/s1 INCHIAUX=AHWTVQWIPDKWKM-ZPJPVDRXSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350632 SCANS=7605 56.75946 4787.175781 57.034248 10787.739258 60.045109 19777.275391 60.455219 3629.338379 61.02932 8914.714844 67.781593 4085.731934 68.050217 11306.979492 69.030792 6555.64209 69.034271 79743.320312 71.049744 6793.608887 73.029068 8810.054688 75.538544 10001.994141 80.050018 9959.523438 81.033951 28655.341797 82.065559 13304.566406 83.049698 43428.265625 85.028999 32725.378906 86.060623 7658.804688 87.044456 10452.416992 91.054947 18108.525391 92.55098 9907.157227 93.134193 4402.840332 97.029312 4909.259277 98.060593 8593.766602 99.044456 47136.183594 102.055061 8108.902832 103.03904 33108.972656 103.054779 9491.057617 105.063141 6841.986328 105.070152 162485.96875 110.060173 48443.742188 111.044388 69899.828125 115.054489 7347.71875 117.054749 49805.484375 117.070351 13654.813477 119.072937 15813.048828 120.080887 351159.96875 128.070541 49571.167969 129.054581 47058.789062 129.069901 19872.359375 130.06517 33959.507812 132.080719 436287.4375 134.096329 750468.875 144.080551 32848.972656 146.081207 55299.261719 146.095947 31388.482422 147.065155 5796.443359 150.091354 6201.523438 156.080215 12680.832031 158.095856 12519.81543 162.091339 47231.796875 162.48204 5145.907227 164.080429 4494.07959 164.091644 246549.734375 164.104843 9493.495117 170.096436 18002.669922 174.09108 5738.713867 176.065643 14058.825195 176.107025 13519.522461 188.106812 10869.137695 192.101501 40776.597656 194.096649 5234.922363 200.106796 8124.417969 204.100906 12442.070312 206.117233 25454.935547 212.107056 13783.0625 222.110718 5278.826172 224.128738 5934.009277 230.117142 38642.640625 234.09111 12879.568359 248.127792 48310.554688 266.138275 351496.40625 267.694244 5143.336426 284.148712 2501010.0 284.213318 17628.238281 287.374847 5608.986328 302.088043 21365.585938 302.159241 3366717.5 302.2164 20821.037109 302.230377 22613.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016350633 PEPMASS=324.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C14H23NO6/c16-8-12(19)14(21)13(20)11(18)7-15-6-10(17)9-4-2-1-3-5-9/h1-5,10-21H,6-8H2/t10?,11-,12+,13+,14+/m0/s1 INCHIAUX=AHWTVQWIPDKWKM-ZPJPVDRXSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350633 SCANS=7606 53.099651 2385.078125 55.49482 2153.424805 62.480381 1972.98877 70.915627 2089.438965 71.982567 2875.808105 79.378937 2140.803223 81.033508 5709.707031 85.01889 8839.978516 90.976967 9878.047852 92.550331 2395.275635 96.925957 2244.574951 106.065193 6486.348145 114.334198 2459.192871 147.091476 4146.11084 151.085785 3007.609131 158.963699 2943.392334 160.042542 4520.558105 174.057816 3925.877441 175.086227 6693.752441 187.057373 29476.533203 187.226044 2686.649658 189.068985 4575.099609 203.725418 2606.838867 207.956024 3830.627686 220.992325 5158.4375 279.117737 3724.480225 306.130585 2832.409912 307.110352 11435.211914 324.061584 19672.894531 324.077637 17085.775391 324.141113 2906710.75 324.203094 13512.640625 324.221252 19745.539062 324.243713 10010.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016350634 PEPMASS=306.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20NO9P/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-18-19(15,16)17/h5-14H,1-4H2,(H2,15,16,17)/t5-,6+,7+,8+/m0/s1 INCHIAUX=HWYFAYZAEZPAHD-LXGUWJNJSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350634 SCANS=7607 56.050308 10282.733398 57.034531 2192.260254 58.065819 2196.261475 69.034088 10238.06543 70.065666 3143.136475 74.060837 12155.420898 81.033829 6165.537598 83.049667 7747.366211 85.028938 5639.348145 86.060699 20864.5625 87.044594 4087.53418 88.076027 3156.287354 92.54837 3540.453369 92.554108 4186.693848 99.044197 9075.363281 99.967163 2316.916992 103.039253 5683.78125 104.470337 2448.459473 105.077766 2304.124512 108.080833 3888.130127 111.044258 17224.072266 112.075813 4178.146484 115.945633 2467.063477 116.070572 12856.366211 117.054153 3726.989502 120.080727 2905.830811 120.966003 7323.772949 124.075157 2546.698242 128.070679 2557.291748 129.054764 17462.71875 130.086411 4645.660645 132.080811 6951.945801 136.075272 8317.551758 142.026428 5796.070312 146.081314 6571.821777 146.603363 2729.195801 151.075104 11689.702148 154.026474 13638.830078 154.085892 10282.458008 164.008316 5532.649902 165.011688 6458.810547 172.09668 15675.719727 190.089493 2527.427246 190.107117 113768.125 205.022568 2432.234619 207.973022 3224.030273 208.077316 9191.579102 208.117706 1267223.875 226.128448 4940.391113 288.083923 4731.825684 288.267609 23211.142578 306.094208 851039.3125 306.24234 11614.724609 306.278412 9263.198242 END IONS BEGIN IONS TITLE=CCMSLIB00016350635 PEPMASS=328.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H20NO9P/c10-4-6(12)8(14)7(13)5(11)3-9-1-2-18-19(15,16)17/h5-14H,1-4H2,(H2,15,16,17)/t5-,6+,7+,8+/m0/s1 INCHIAUX=HWYFAYZAEZPAHD-LXGUWJNJSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350635 SCANS=7608 50.37904 1891.588257 55.86956 2205.494141 68.150948 1941.147095 81.033859 8410.970703 82.017807 2274.281006 86.060143 2800.398926 92.552994 4613.534668 96.532799 2237.771484 120.966118 7137.798828 129.073822 2783.292725 142.299057 2095.727051 151.074097 2688.139404 173.041763 4554.915527 179.203018 2144.802734 185.990662 5002.397949 186.993759 4578.631348 187.057541 2689.148193 190.106995 6324.678223 208.097565 4708.450684 208.117676 121659.179688 226.127808 3074.802002 230.099548 557220.25 248.110153 33238.976562 257.658203 2421.89917 293.246857 6225.726074 310.065613 9084.085938 311.258423 2592.224609 311.294373 3422.072754 328.07605 588366.9375 328.179108 11049.532227 328.319366 4007.898682 347.643311 2553.973633 END IONS BEGIN IONS TITLE=CCMSLIB00016350636 PEPMASS=350.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_glucose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H20NO11P/c11-2-6(13)8(15)7(14)5(12)1-10-4(9(16)17)3-21-22(18,19)20/h4-8,10-15H,1-3H2,(H,16,17)(H2,18,19,20)/t4-,5-,6+,7+,8+/m0/s1 INCHIAUX=ODQIZCNQTZPLOH-TVNFTVLESA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:2926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350636 SCANS=7609 53.291931 2301.312012 55.018539 3618.281738 56.050171 2556.591797 57.034531 2814.486084 63.026138 3701.418457 67.403557 2466.823242 69.034126 23848.210938 71.049583 3784.564697 71.30349 2314.912842 72.04493 5339.336914 73.029114 4799.03125 74.060432 5389.38916 81.03389 6442.818359 83.049751 18014.386719 84.044853 12907.849609 85.029213 12584.0625 85.033348 2695.619629 87.044357 10464.978516 88.039818 107336.695312 88.045197 5111.094727 92.552612 18242.755859 96.044601 4953.305176 97.028702 3920.546875 99.044281 8749.416016 100.033379 5702.595703 100.039612 85390.648438 100.513817 2614.578369 102.055183 16467.121094 103.039291 16245.138672 106.065369 17147.402344 108.04425 5298.998535 108.080406 2993.108887 108.871696 2420.889893 110.059891 7240.010254 111.044312 55244.707031 114.054871 9455.604492 115.039452 3501.696533 116.069794 2681.872314 117.054993 3693.978027 118.049797 7256.217773 118.064911 3681.490723 124.075546 3865.86084 126.054649 6655.079102 127.327759 2563.494385 128.07048 7124.356934 129.054489 54743.25 130.049667 20810.080078 133.049164 8611.924805 134.059906 35903.277344 136.075439 6690.845703 140.069855 3253.67041 142.049454 8305.881836 142.707275 3483.835205 144.064545 5425.328613 146.081589 2702.2229 147.064987 5532.793945 151.075119 3561.182617 152.070343 11499.452148 154.552856 2867.671631 156.065567 5783.893555 160.041885 4528.855469 160.060272 16896.939453 164.091156 3447.412354 165.075699 3834.243652 170.080521 10719.242188 174.075745 8056.966797 180.064728 8966.876953 186.015732 8645.134766 188.091217 36199.707031 192.047379 5378.770996 198.075455 16340.011719 206.102081 48181.929688 216.086227 23268.964844 224.112061 6112.94043 234.09668 155955.609375 252.053055 11674.453125 252.107254 1621633.625 252.148743 7353.223633 252.162064 12341.732422 252.176056 4602.942383 304.077667 12204.176758 350.083862 626936.3125 350.302521 3715.343506 END IONS BEGIN IONS TITLE=CCMSLIB00016350637 PEPMASS=364.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22NO11P/c1-4(22-23(19,20)21)7(10(17)18)11-2-5(13)8(15)9(16)6(14)3-12/h4-9,11-16H,2-3H2,1H3,(H,17,18)(H2,19,20,21)/t4-,5+,6-,7+,8-,9-/m1/s1 INCHIAUX=QBHBLQJLVYLYAX-LTUMISQWSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350637 SCANS=7610 50.214279 2590.256348 50.9221 2610.616455 55.56823 2868.799072 58.270641 14505.089844 62.982441 13748.518555 63.794498 2552.033691 71.776749 2897.965576 75.923363 3813.414551 76.000999 3393.173584 81.463226 3194.569336 81.468147 2988.49707 90.977043 31193.021484 91.98053 7719.666992 92.550377 8250.977539 103.619858 3517.437988 103.737511 2887.455322 106.012047 3216.047607 141.278748 4174.567383 143.986008 3608.140137 154.383133 3594.023438 158.963867 26297.664062 159.967087 14759.080078 174.049988 3722.27002 180.690811 3301.745605 189.096848 6627.910645 191.077164 33421.875 215.07579 9645.625 226.951675 4099.933594 227.955322 4874.48291 232.996323 5042.962891 233.010986 8660.514648 233.024124 12410.143555 233.0383 43627.238281 233.048492 29371.972656 233.086899 6301354.0 233.125595 39372.078125 233.135513 43010.988281 233.149384 19034.162109 233.162872 6337.484375 234.090073 134335.296875 234.821716 3945.604736 301.074615 45970.945312 378.622833 3637.566895 END IONS BEGIN IONS TITLE=CCMSLIB00016350638 PEPMASS=364.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22NO11P/c1-4(22-23(19,20)21)7(10(17)18)11-2-5(13)8(15)9(16)6(14)3-12/h4-9,11-16H,2-3H2,1H3,(H,17,18)(H2,19,20,21)/t4-,5+,6-,7+,8-,9-/m1/s1 INCHIAUX=QBHBLQJLVYLYAX-LTUMISQWSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:2871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350638 SCANS=7611 55.018539 18570.558594 56.050259 54352.027344 58.065769 8806.330078 61.029388 9905.557617 65.803848 9352.59375 66.010338 7933.655762 66.529503 20142.699219 67.054382 8671.160156 68.05014 22760.363281 69.034264 100051.585938 70.065941 64585.957031 73.028954 14476.524414 74.060638 51033.410156 81.033989 53765.46875 82.065338 29388.005859 83.04982 72815.65625 84.044884 16523.550781 84.908234 8606.981445 85.028908 56767.28125 86.0606 262433.125 87.044746 50272.039062 87.525772 9698.529297 88.039497 38092.152344 88.075989 20807.947266 91.039131 9181.988281 92.551651 70395.773438 96.044373 16002.421875 98.054604 11667.03418 98.06044 131011.609375 99.044296 62753.058594 100.075844 33999.824219 102.05529 396920.0625 103.03933 53407.980469 104.070663 14615.638672 108.080757 10236.898438 109.052208 21017.398438 110.060081 38084.699219 111.04425 176565.453125 112.075859 20026.931641 113.249702 8721.730469 114.055107 311095.0 115.038368 16441.589844 116.070648 165452.5 117.054619 34925.8125 120.044296 13008.104492 120.065643 15286.455078 120.080162 17733.371094 122.059807 15685.926758 124.075607 49847.722656 126.054611 21648.546875 128.070602 85203.515625 129.054535 193512.625 132.065308 127945.140625 133.0495 25514.380859 137.247314 10646.966797 138.09082 16634.841797 140.070328 27125.103516 142.085938 37644.945312 144.055283 13182.795898 144.06546 127006.90625 145.072815 15588.544922 146.0811 30104.863281 148.075378 80959.164062 150.09024 12057.283203 152.07016 10820.931641 154.086044 25288.279297 156.064987 100953.445312 158.080734 48541.914062 160.096634 23162.009766 164.0914 76998.335938 166.086502 72232.78125 168.064926 10942.105469 170.080978 30902.533203 174.075684 65920.039062 176.091354 51145.554688 182.081497 14938.174805 184.096848 87415.328125 186.076233 25875.902344 194.08078 31963.171875 200.091492 14748.405273 202.107101 465424.53125 202.126251 13439.09375 204.122726 29145.611328 212.091553 56243.292969 220.117615 1105996.75 222.096634 23174.595703 222.133575 68576.1875 230.101883 94382.898438 238.128586 11537.488281 248.112579 413571.25 248.13121 6490.358398 248.139389 13590.457031 266.063538 57498.121094 266.122986 9666315.0 266.168579 47821.9375 266.182526 70717.09375 272.06662 9122.00293 277.828766 10271.996094 284.132812 14401.240234 318.092041 14304.237305 358.858826 10995.576172 364.099548 1903936.125 381.922882 10031.298828 END IONS BEGIN IONS TITLE=CCMSLIB00016350639 PEPMASS=386.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_glucose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22NO11P/c1-4(22-23(19,20)21)7(10(17)18)11-2-5(13)8(15)9(16)6(14)3-12/h4-9,11-16H,2-3H2,1H3,(H,17,18)(H2,19,20,21)/t4-,5+,6-,7+,8-,9-/m1/s1 INCHIAUX=QBHBLQJLVYLYAX-LTUMISQWSA-N PUBMED=glucose_Amine_batch3_P3_D9.mzML:scan:2878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350639 SCANS=7612 72.081299 3205.356689 92.552307 4774.8125 96.232819 2490.426514 119.009979 2393.333008 120.965721 3344.279297 143.031784 5020.60791 167.031387 2661.902588 173.04184 36299.128906 220.116638 3099.109375 234.807693 2652.282715 236.072693 2463.998291 241.016281 2268.88501 244.115143 54136.300781 260.110504 12323.677734 266.123413 8443.177734 288.104767 151742.78125 288.137909 3917.712646 306.114136 4323.880371 328.449219 2846.387207 342.078339 4620.956543 375.135437 2419.527344 386.081421 118950.085938 386.155334 3690.266357 END IONS BEGIN IONS TITLE=CCMSLIB00016350640 PEPMASS=200.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCP(=O)(O)O)C(O)O INCHI=InChI=1S/C5H14NO5P/c1-4(5(7)8)6-2-3-12(9,10)11/h4-8H,2-3H2,1H3,(H2,9,10,11) INCHIAUX=BGSKETPGFSRGKK-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350640 SCANS=7613 50.016411 12681.260742 51.141739 3891.232422 54.19574 4731.78418 56.050331 8252.209961 56.21545 4737.171875 58.06617 6562.841309 59.32177 4709.626953 60.04565 7311.060059 63.982029 4643.619141 67.264847 4699.780762 74.060867 34831.402344 80.970543 5214.94873 80.974838 19630.689453 82.066467 5345.267578 84.081749 7411.799316 86.06041 27246.769531 90.977226 29493.121094 90.995163 5770.762207 92.548447 7425.599121 92.553757 12530.228516 93.148621 5442.066406 97.005363 73623.914062 97.453506 5315.122559 98.00013 5702.185547 98.984337 6958.698242 104.070953 240836.4375 104.926483 5864.60791 108.021149 58404.554688 109.005188 272404.6875 109.012817 10620.993164 118.086327 21271.552734 120.021088 139823.734375 124.015678 9343.135742 126.031548 946158.4375 128.02623 8542.65625 134.036224 13054.560547 136.015961 14278.171875 138.031387 3187181.75 138.048538 17809.511719 138.052979 15116.423828 146.03653 45317.707031 147.020447 87785.429688 147.718109 5877.117676 148.672546 5108.341309 152.046982 131380.40625 164.032104 7167.778809 164.04689 498059.96875 165.031219 43384.554688 182.057617 1919806.375 182.090698 15686.058594 183.134247 5902.953613 200.018387 12617.077148 200.029724 32514.970703 200.037247 29834.775391 200.0681 5140865.0 200.098633 26932.371094 200.107117 39410.9375 200.139511 59760.628906 200.156204 6840.181152 200.237183 53975.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016350641 PEPMASS=222.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCP(=O)(O)O)C(O)O INCHI=InChI=1S/C5H14NO5P/c1-4(5(7)8)6-2-3-12(9,10)11/h4-8H,2-3H2,1H3,(H2,9,10,11) INCHIAUX=BGSKETPGFSRGKK-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350641 SCANS=7614 53.18803 1671.049438 53.37392 1721.182129 55.51162 3797.106689 56.00491 1518.03479 71.982674 4988.015137 75.244453 1867.501953 84.081383 2113.744141 86.01545 4335.540039 90.977211 11797.160156 91.054733 7293.952637 92.551758 5809.708496 102.712227 1932.880127 105.070221 113577.484375 106.618767 2588.823975 107.049347 9190.523438 114.05262 15465.885742 121.064903 7039.187012 124.083611 2617.251221 130.002884 7691.79541 130.986771 47916.746094 134.096359 19868.0625 134.996094 4458.520508 148.039001 5898.771484 149.784821 2206.067383 153.978592 2085.345703 157.97287 2980.397705 158.012558 2635.849365 158.11731 4087.785889 164.034302 4836.446777 164.106384 3522.903564 170.457458 2234.075195 174.14238 3042.769043 176.143265 7818.378418 178.049591 2825.691406 178.121918 4191.990723 186.02858 15175.835938 186.054321 5192.885742 192.112381 3540.337891 204.03949 323190.125 204.067734 2925.958252 204.120972 3058.645752 204.153305 7817.717285 220.082199 2188.375977 222.0047 16319.036133 222.013809 11212.882812 222.049957 2132671.75 222.085938 6908.143066 222.095001 9925.133789 222.109558 6470.630859 222.12912 67239.40625 222.148331 14488.639648 222.184021 3003.462402 END IONS BEGIN IONS TITLE=CCMSLIB00016350642 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)c1ccccc1)C(O)O INCHI=InChI=1S/C11H15NO4/c1-7(10(13)14)12-9(11(15)16)8-5-3-2-4-6-8/h2-7,9-10,12-14H,1H3,(H,15,16) INCHIAUX=SQHPBIKFZFLLCZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350642 SCANS=7615 56.050362 15467.524414 56.5261 10494.655273 57.034481 6513.791504 63.05117 5328.621094 68.976128 4438.613281 69.930862 4291.265137 73.595528 4760.919922 74.060753 636652.1875 77.035843 7721.904297 77.039864 18457.111328 79.050148 7745.830566 79.050987 4948.362793 79.054817 268504.375 79.059593 5359.468262 90.055458 9890.867188 90.977127 21057.742188 91.049133 8031.819336 91.054718 159117.078125 92.059181 13930.103516 92.071114 1973008.0 92.550941 20817.941406 95.049698 77711.070312 102.05545 17543.091797 104.049873 17838.789062 104.07103 61961.789062 105.033836 11280.43457 105.045311 5802.165039 105.070473 22625.611328 106.06543 163117.140625 107.034599 7012.366211 107.049438 957922.75 117.069969 19444.611328 118.065308 566316.5625 120.081108 62184.511719 122.095993 5271.621582 122.634232 5125.702148 125.619926 5835.92627 130.049896 7635.693359 132.080765 88537.59375 133.065338 7909.963867 134.060501 12410.96875 134.097061 25006.037109 134.659515 5144.331055 135.004456 7454.037598 135.022568 44143.761719 135.02742 27964.410156 135.043991 5462416.0 135.061111 31560.160156 135.065338 35787.558594 136.0755 176288.671875 137.059875 68172.96875 144.080887 58714.386719 146.059631 28787.583984 148.075638 8417.301758 152.070755 41202.75 153.054184 28355.037109 153.974808 5746.322266 161.969788 5982.595703 162.07724 8370.070312 162.09111 288648.875 162.104996 10326.060547 164.070374 1233306.5 164.727203 4933.041504 172.07489 9198.967773 176.071503 8830.338867 178.086014 111654.414062 180.040695 7214.827148 180.050186 13156.444336 180.059479 18967.791016 180.068756 66806.460938 180.075378 47116.320312 180.1017 8501849.0 180.128067 47423.300781 180.134689 53450.359375 180.144821 22227.355469 190.086044 99433.15625 193.708252 5073.633789 199.136246 21328.724609 206.056274 6294.479004 208.081055 24055.515625 208.096573 1392242.75 209.105484 6046.717285 226.089127 110199.460938 226.107025 4937267.5 226.154053 38315.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016350643 PEPMASS=248.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C(=O)O)c1ccccc1)C(O)O INCHI=InChI=1S/C11H15NO4/c1-7(10(13)14)12-9(11(15)16)8-5-3-2-4-6-8/h2-7,9-10,12-14H,1H3,(H,15,16) INCHIAUX=SQHPBIKFZFLLCZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350643 SCANS=7616 50.375629 43808.636719 60.386219 40982.039062 62.021549 50974.003906 62.918751 43013.421875 63.918522 43734.78125 69.336143 41779.613281 92.553169 113248.71875 97.345222 48823.84375 98.22477 44605.917969 114.052803 15143436.0 117.772423 45150.769531 125.939217 53048.75 125.948257 47679.472656 129.031158 764396.9375 157.025864 1432996.25 164.837418 66851.695312 168.634949 50212.800781 175.036346 225451.015625 198.053055 45469.359375 204.099152 664455.0625 223.64119 50581.269531 225.627945 48787.679688 230.079025 587259.1875 248.089066 23033418.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350644 PEPMASS=301.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)C(O)O INCHI=InChI=1S/C12H16N2O7/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-10(15)9(5-7)14(20)21/h2-3,5-6,8,11,13,15-17H,4H2,1H3,(H,18,19)/t6?,8-/m0/s1 INCHIAUX=YJUACCNPPCAOQP-XDKWHASVSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350644 SCANS=7617 60.64056 3282.05957 63.77335 4764.181641 74.06076 166381.1875 92.07103 12140.400391 92.551964 11606.269531 98.166847 3389.389648 102.055168 16111.614258 104.049927 3653.946045 107.683983 3464.811768 108.044006 3503.40918 117.044777 20665.714844 117.057297 5586.917969 118.052963 3905.460693 119.059807 5927.441406 120.044357 8898.735352 120.05706 43819.210938 130.771194 3581.101074 131.05896 5978.531738 134.059799 4221.279297 134.98053 3322.1875 135.055603 10213.723633 136.039536 17479.662109 137.058838 4634.6875 145.05246 4804.51416 146.04834 7172.588379 146.060013 33549.769531 147.055115 10794.254883 147.067657 54336.570312 148.039108 17632.357422 152.034286 36338.371094 158.05957 7225.060547 159.055649 3667.462891 160.039322 4040.85083 163.049652 11100.714844 164.033905 42891.015625 166.038361 4002.613525 166.049576 130296.046875 168.028809 94136.171875 168.042221 6001.405762 173.083466 8311.058594 175.049728 15056.104492 176.065842 63327.367188 180.052429 25455.320312 181.060501 493158.75 192.028671 5278.58252 193.060593 744762.9375 195.076447 36836.085938 202.073761 5547.324219 206.044662 4650.999512 207.076141 76628.882812 209.091858 27354.853516 210.039505 108445.164062 210.054153 2821.791748 211.071045 249079.875 211.091843 6953.987305 219.076233 52033.484375 221.056412 3732.01123 223.071365 4810.503418 227.065414 20095.171875 227.558517 4132.680176 234.64798 4255.959473 237.068298 3138.452637 237.086578 134620.484375 237.11055 7224.908203 239.065796 596725.5625 253.081421 10863.803711 255.040985 15236.454102 255.097092 2536550.25 255.140488 13240.666016 255.152725 14179.645508 260.103027 5942.810059 265.081512 34977.0625 283.091919 365306.53125 283.138977 13078.4375 301.102448 1322644.75 301.173248 9097.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016350645 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C(O)O)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-9(14(17)18)15-6-5-10-8-16-13-4-3-11(19-2)7-12(10)13/h3-4,7-9,14-18H,5-6H2,1-2H3 INCHIAUX=LIFUVEBZFSDDAB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350645 SCANS=7618 53.068279 57549.9375 74.060768 710561.4375 86.060539 104652.625 92.071411 76405.953125 92.553833 74093.859375 98.060516 236815.1875 100.03965 78625.34375 102.055412 218583.25 104.07093 9707302.0 105.070183 11794073.0 116.07093 115495.664062 122.096519 196698.140625 130.064865 193490.890625 131.07312 321562.34375 132.080261 131533.25 142.065216 85074.554688 143.072556 622095.25 144.06633 301388.03125 144.080643 7938549.5 146.096298 1047192.1875 147.068054 111544.929688 147.0802 81156.0 148.075531 753315.75 156.080551 241774.8125 158.096268 74623.195312 159.054077 93292.765625 159.067642 2438024.0 162.091125 6056296.0 168.080414 168987.5 174.026733 77858.414062 174.032425 121552.078125 174.050507 342574.625 174.060135 631181.375 174.066818 872969.1875 174.079224 1413357.875 174.091156 117275696.0 174.123276 726107.75 184.098923 746080.0625 185.107101 2051887.5 186.091202 1133584.625 197.107147 261792.109375 200.106735 152816.828125 203.118286 125423.78125 203.154114 191104.328125 215.117554 2149521.0 219.149017 300624.15625 221.128082 1397741.0 233.128296 165210.484375 247.143936 594123.9375 265.154388 25033934.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350646 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C(O)O)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-9(14(17)18)15-6-5-10-8-16-13-4-3-11(19-2)7-12(10)13/h3-4,7-9,14-18H,5-6H2,1-2H3 INCHIAUX=LIFUVEBZFSDDAB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350646 SCANS=7619 50.384411 257299.78125 71.251961 311178.40625 74.06057 1496958.75 82.855637 354686.4375 84.317307 323780.1875 88.514992 311727.84375 92.071091 576071.5625 92.551277 1671052.875 104.070877 41276180.0 105.069946 702446.9375 122.756607 343068.59375 130.065002 918017.875 131.073013 1690944.125 142.064667 583648.5625 143.072632 2618071.0 144.080521 2620546.75 148.075333 3933197.5 159.067612 9310642.0 162.091064 26526922.0 174.059326 3374673.5 174.066879 2449787.0 174.09111 494529152.0 174.122269 3145010.75 176.106796 654608.0625 185.107132 523351.375 215.117966 734928.9375 247.143478 611497.5625 265.154205 54637608.0 265.184204 751690.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350647 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C(O)O)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-9(14(17)18)15-6-5-10-8-16-13-4-3-11(19-2)7-12(10)13/h3-4,7-9,14-18H,5-6H2,1-2H3 INCHIAUX=LIFUVEBZFSDDAB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350647 SCANS=7620 54.712029 38654.164062 57.40134 37157.132812 74.060661 365238.96875 85.439034 41597.75 86.060699 43196.285156 88.372063 47538.941406 92.071053 66952.304688 92.550797 165184.65625 104.070923 7037847.0 105.482918 42025.726562 115.054382 52637.738281 130.064194 213987.40625 131.072754 199688.4375 142.06485 122305.625 143.072647 367914.15625 144.080872 375682.71875 147.068115 52346.046875 147.080444 65115.414062 148.075363 522162.0625 152.148926 47951.734375 159.054047 67336.953125 159.067627 1883989.75 162.054474 87918.132812 162.09111 4798828.0 162.105377 73059.648438 174.059525 602179.0 174.066803 412057.28125 174.091156 88805880.0 174.122604 520762.75 174.150146 94433.726562 175.211288 56710.199219 185.107513 53332.117188 186.091629 72785.109375 196.072006 48470.699219 215.117386 47687.421875 244.93573 47577.125 265.154266 9298882.0 289.516571 44118.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016350648 PEPMASS=287.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C(O)O)c2c1 INCHI=InChI=1S/C14H20N2O3/c1-9(14(17)18)15-6-5-10-8-16-13-4-3-11(19-2)7-12(10)13/h3-4,7-9,14-18H,5-6H2,1-2H3 INCHIAUX=LIFUVEBZFSDDAB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350648 SCANS=7621 51.555649 2618.129883 71.7827 7299.92334 77.958801 2432.696777 78.774422 2749.353271 92.551033 8816.273438 95.060799 4542.300781 96.064453 3502.952148 103.180794 2718.630371 169.998383 2998.555664 209.11087 3897.020752 217.775116 3003.758789 219.095169 3717.638184 220.621674 3249.479248 246.111908 7269.897949 251.120865 5788.189453 269.131561 20089.15625 287.069366 22111.050781 287.082733 13079.392578 287.136169 3428889.5 287.187439 19672.144531 287.203247 24503.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016350649 PEPMASS=205.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCNC(=N)N)C(O)O INCHI=InChI=1S/C8H20N4O2/c1-6(7(13)14)11-4-2-3-5-12-8(9)10/h6-7,11,13-14H,2-5H2,1H3,(H4,9,10,12) INCHIAUX=QLJMPHRVJDBPHI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350649 SCANS=7622 51.290791 74425.429688 51.848888 60285.109375 53.80048 74976.546875 55.673031 74589.914062 60.056499 841331.0 72.081497 2272506.75 72.084457 58810.890625 84.08136 2464905.75 85.386818 75877.992188 89.25827 79399.796875 91.891609 80043.335938 92.550613 122700.96875 97.076439 1864328.875 98.097099 89117.234375 110.096687 495567.09375 114.067841 95547.78125 114.076408 133592.734375 114.086067 304285.59375 114.102821 50455128.0 123.075127 139224.546875 128.107025 5181826.0 145.133698 239932.546875 146.093643 250767.78125 146.117447 37832168.0 146.135925 160358.9375 146.141663 272838.875 154.532684 76237.328125 163.143494 110478.242188 171.112717 261046.21875 176.101013 324364.0 188.101456 281322.84375 188.139175 2428809.25 202.339615 89040.054688 205.112869 83835.65625 205.126282 1014003.6875 205.165741 53653460.0 205.197311 292061.875 205.205841 396565.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350650 PEPMASS=227.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCNC(=N)N)C(O)O INCHI=InChI=1S/C8H20N4O2/c1-6(7(13)14)11-4-2-3-5-12-8(9)10/h6-7,11,13-14H,2-5H2,1H3,(H4,9,10,12) INCHIAUX=QLJMPHRVJDBPHI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350650 SCANS=7623 51.405972 23739.435547 60.701641 21549.097656 72.197083 27849.710938 74.672813 29289.84375 83.569962 28543.466797 90.977119 21288110.0 90.988747 148024.5625 92.548843 26990.072266 108.98806 29964.980469 126.395729 27041.361328 158.963882 3538212.5 158.983002 42827.089844 170.741302 33151.960938 185.125702 110872.875 227.124634 64303.914062 227.147385 1947179.75 227.171066 43572.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016350651 PEPMASS=205.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCCN)C(O)O INCHI=InChI=1S/C8H20N4O2/c1-6(7(13)14)12-8(10)11-5-3-2-4-9/h6-7,13-14H,2-5,9H2,1H3,(H3,10,11,12) INCHIAUX=KMQFMHSUHQKGEP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350651 SCANS=7624 51.290791 74425.429688 51.848888 60285.109375 53.80048 74976.546875 55.673031 74589.914062 60.056499 841331.0 72.081497 2272506.75 72.084457 58810.890625 84.08136 2464905.75 85.386818 75877.992188 89.25827 79399.796875 91.891609 80043.335938 92.550613 122700.96875 97.076439 1864328.875 98.097099 89117.234375 110.096687 495567.09375 114.067841 95547.78125 114.076408 133592.734375 114.086067 304285.59375 114.102821 50455128.0 123.075127 139224.546875 128.107025 5181826.0 145.133698 239932.546875 146.093643 250767.78125 146.117447 37832168.0 146.135925 160358.9375 146.141663 272838.875 154.532684 76237.328125 163.143494 110478.242188 171.112717 261046.21875 176.101013 324364.0 188.101456 281322.84375 188.139175 2428809.25 202.339615 89040.054688 205.112869 83835.65625 205.126282 1014003.6875 205.165741 53653460.0 205.197311 292061.875 205.205841 396565.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350652 PEPMASS=227.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCCN)C(O)O INCHI=InChI=1S/C8H20N4O2/c1-6(7(13)14)12-8(10)11-5-3-2-4-9/h6-7,13-14H,2-5,9H2,1H3,(H3,10,11,12) INCHIAUX=KMQFMHSUHQKGEP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350652 SCANS=7625 51.405972 23739.435547 60.701641 21549.097656 72.197083 27849.710938 74.672813 29289.84375 83.569962 28543.466797 90.977119 21288110.0 90.988747 148024.5625 92.548843 26990.072266 108.98806 29964.980469 126.395729 27041.361328 158.963882 3538212.5 158.983002 42827.089844 170.741302 33151.960938 185.125702 110872.875 227.124634 64303.914062 227.147385 1947179.75 227.171066 43572.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016350653 PEPMASS=228.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)c(O)c1)C(O)O INCHI=InChI=1S/C11H17NO4/c1-7(11(15)16)12-5-4-8-2-3-9(13)10(14)6-8/h2-3,6-7,11-16H,4-5H2,1H3 INCHIAUX=KLJAHIACAHTBEM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350653 SCANS=7626 52.142132 25973.789062 57.029861 33533.175781 62.843639 22069.373047 65.03968 40089.007812 74.060753 411869.0625 81.189522 25943.486328 90.977158 79332.820312 91.054657 536125.4375 91.980522 53325.539062 92.071114 3255897.5 92.075577 53072.882812 92.551567 79410.25 104.070976 321927.28125 109.06501 82139.242188 114.053047 61033.667969 119.049248 626782.25 137.037582 121026.539062 137.042572 78991.15625 137.05957 18532864.0 137.081497 124534.90625 149.059601 83184.945312 163.074219 41055.378906 166.086166 888878.1875 182.063934 71519.03125 210.091019 30946.966797 210.112076 1641261.25 228.075241 102973.960938 228.085693 51103.066406 228.122375 15882117.0 228.168823 107900.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016350654 PEPMASS=228.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)c(O)c1)C(O)O INCHI=InChI=1S/C11H17NO4/c1-7(11(15)16)12-5-4-8-2-3-9(13)10(14)6-8/h2-3,6-7,11-16H,4-5H2,1H3 INCHIAUX=KLJAHIACAHTBEM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350654 SCANS=7627 51.29364 3867.10083 55.809021 4800.956055 56.313568 4599.077148 57.029751 8530.05957 59.25845 3955.51001 61.13232 4148.458984 61.884361 3948.282959 69.654938 4353.855469 69.900932 4237.769043 74.060707 97078.703125 90.97715 124498.429688 91.054657 128486.789062 91.980507 56912.003906 92.071098 712572.0 92.075569 11491.333984 92.550682 8494.333984 92.556259 5573.227051 93.074417 5527.385742 95.060806 16359.592773 104.07093 70913.257812 107.049492 5898.991699 109.065224 12776.740234 114.052353 9144.725586 116.071022 6191.219238 119.049316 143245.71875 124.086777 6970.181152 130.632629 6474.167969 135.043579 10831.483398 136.047638 9026.833008 137.05957 4098590.0 137.081268 30598.443359 149.060043 28085.677734 150.10202 8813.654297 158.964111 9562.765625 159.96727 19975.144531 166.086136 192058.75 168.113205 14200.420898 175.075119 7312.847168 180.101486 18182.292969 182.107635 40432.289062 192.09996 6389.510742 192.114716 6877.714844 199.136459 6129.881348 210.109451 275983.9375 228.122543 3214595.0 228.169189 28268.314453 228.195694 6953.510742 228.231644 10200.358398 228.267014 24644.048828 END IONS BEGIN IONS TITLE=CCMSLIB00016350655 PEPMASS=250.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)c(O)c1)C(O)O INCHI=InChI=1S/C11H17NO4/c1-7(11(15)16)12-5-4-8-2-3-9(13)10(14)6-8/h2-3,6-7,11-16H,4-5H2,1H3 INCHIAUX=KLJAHIACAHTBEM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350655 SCANS=7628 51.521969 2058.052734 53.79034 2269.352539 55.452419 2248.331299 58.02174 2521.394775 62.52462 2980.50293 62.982559 192114.640625 62.985592 5560.196289 68.272133 2319.446289 71.982468 3322.366211 80.521423 2703.756592 88.997963 4519.922852 92.552391 14182.292969 103.968613 2525.300781 104.510834 2735.360352 127.470833 2787.408936 128.070038 8409.397461 139.513763 2922.645508 145.049438 4715.678711 145.059921 58911.164062 146.080078 3531.174805 174.050064 31419.158203 176.066254 6982.125488 182.456863 3505.712891 184.095932 4845.025879 202.081284 141119.46875 202.101913 4139.283691 202.108185 3849.892822 204.096588 10626.798828 214.107193 14169.541992 232.091721 1060176.75 232.112885 28083.466797 232.133316 2823.738037 232.139343 5162.969727 250.04924 9531.646484 250.102844 1726934.5 250.123489 41618.667969 250.14502 5499.322266 250.156998 10384.263672 END IONS BEGIN IONS TITLE=CCMSLIB00016350656 PEPMASS=250.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)c(O)c1)C(O)O INCHI=InChI=1S/C11H17NO4/c1-7(11(15)16)12-5-4-8-2-3-9(13)10(14)6-8/h2-3,6-7,11-16H,4-5H2,1H3 INCHIAUX=KLJAHIACAHTBEM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350656 SCANS=7629 51.722832 1450.871094 54.7523 1752.431641 60.00629 2050.100098 61.95681 1903.003418 62.525558 3601.789307 62.982552 28204.957031 68.696358 1795.380981 92.552933 4878.042969 105.069778 6368.53125 110.281273 2359.240234 111.04406 2717.758545 112.087593 2436.742676 114.052612 2940.483643 121.06488 3297.678955 140.037201 6119.169922 145.059387 6922.891602 159.041183 4115.422363 160.074814 4133.990234 161.078552 11115.649414 168.112244 4597.598145 174.050369 3911.414795 185.078506 4127.979004 187.094254 11335.3125 190.095078 11600.012695 199.560516 1979.159424 202.081467 17044.025391 203.08931 37596.335938 209.093933 19109.443359 214.107101 3855.280518 215.089462 53297.097656 220.104111 2904.044189 232.091827 141649.90625 232.114883 11962.857422 233.099838 4102.004395 250.049744 7312.848633 250.103867 1351604.0 250.158203 7753.961426 250.173553 4594.567383 250.1866 1785.441895 250.216278 4274.601562 266.766388 2131.831787 END IONS BEGIN IONS TITLE=CCMSLIB00016350657 PEPMASS=178.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)C(O)O INCHI=InChI=1S/C7H15NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,7-8,11-12H,2-4H2,1H3,(H,9,10) INCHIAUX=QYPFJTRCRWBXFM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350657 SCANS=7630 67.153183 7479.975586 69.034172 11556.222656 69.190727 6877.564941 70.065773 22238.484375 74.06073 158560.671875 86.060532 52039.539062 87.044609 779233.625 92.071121 378108.125 92.075539 6410.84668 92.551582 21500.197266 96.081261 40128.625 98.06044 670725.25 98.069893 10396.978516 100.075928 11323.546875 105.070267 30502.662109 107.063911 10112.65918 109.354286 7732.330078 112.075844 46788.128906 116.070793 700964.6875 124.075737 197517.296875 124.082657 4297.785156 125.656609 7219.362793 132.082504 8787.802734 134.096191 13275.228516 142.086182 1400911.25 155.121017 7613.53418 160.096634 1286802.0 161.078827 74677.757812 178.107208 4235673.5 178.140015 31818.535156 178.158585 27039.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016350658 PEPMASS=200.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(=O)O)C(O)O INCHI=InChI=1S/C7H15NO4/c1-5(7(11)12)8-4-2-3-6(9)10/h5,7-8,11-12H,2-4H2,1H3,(H,9,10) INCHIAUX=QYPFJTRCRWBXFM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350658 SCANS=7631 50.02243 2757.589111 56.165051 1672.871582 69.04528 5215.873535 69.416359 1679.908081 80.049309 2087.264648 81.045708 3295.004883 90.97168 3947.3479 90.977142 53272.183594 92.55014 2055.500732 95.060501 2308.089111 109.026161 22262.771484 109.670464 2049.091064 114.052757 8332.818359 115.40004 1850.736328 120.056007 3388.354736 132.055832 8330.194336 133.063126 2739.354248 146.038727 2269.824707 146.070297 2301.375488 150.065948 36340.132812 154.121902 2129.797119 156.055023 2555.807373 168.112701 6377.027832 173.082062 21540.548828 178.717529 2313.739258 182.07872 5714.001953 182.128967 3506.530029 183.066391 29375.417969 183.879288 2053.013916 192.713058 2570.156738 200.010391 2860.945068 200.053802 12832.183594 200.061493 7053.9375 200.09259 1976753.125 200.130753 12161.833984 200.142807 8100.481445 200.164993 8114.422363 200.201065 6157.230469 200.236862 41873.808594 206.60762 2027.750732 END IONS BEGIN IONS TITLE=CCMSLIB00016350659 PEPMASS=186.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)C(O)O INCHI=InChI=1S/C8H15N3O2/c1-6(8(12)13)10-3-2-7-4-9-5-11-7/h4-6,8,10,12-13H,2-3H2,1H3,(H,9,11) INCHIAUX=LHQVYFHWQWFJHZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350659 SCANS=7632 50.854401 50678.5 54.03476 48813.375 54.27684 49162.722656 56.050442 100961.34375 60.045521 63430.175781 68.050217 153362.6875 71.531319 45206.230469 74.060669 844512.375 78.358833 58505.246094 82.053749 202378.328125 83.060966 19198494.0 86.060677 119904.703125 89.402939 57692.804688 92.071114 2400541.5 92.550247 120035.632812 95.060822 19944142.0 95.07325 99154.09375 104.070938 10736186.0 106.065323 60643.1875 107.060471 183581.875 112.087196 4570939.0 119.277473 54096.082031 121.076553 57345.082031 124.087013 7958072.5 137.372253 47231.53125 138.102295 461606.875 141.916306 56807.675781 150.102692 954869.375 166.098618 59298.042969 168.112991 11911121.0 184.107712 162808.828125 186.069473 116725.515625 186.078491 280489.5625 186.089005 756940.6875 186.09581 602140.6875 186.123566 109856280.0 186.151016 613415.125 186.158295 872762.875 186.167923 285905.9375 186.187454 119173.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016350660 PEPMASS=203.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]cn1)C(O)O INCHI=InChI=1S/C8H15N3O2/c1-6(8(12)13)10-3-2-7-4-9-5-11-7/h4-6,8,10,12-13H,2-3H2,1H3,(H,9,11) INCHIAUX=LHQVYFHWQWFJHZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350660 SCANS=7633 50.0937 1425.065186 50.579689 1321.071777 58.065849 5349.206543 60.056438 13318.476562 70.065933 18942.140625 72.081551 17309.923828 73.084938 2798.541016 73.940567 1821.123047 75.454613 1705.30957 84.081413 10342.234375 92.552948 4056.935059 95.0606 4190.026855 96.06414 5468.708008 97.076447 4699.14209 98.096916 2514.488037 112.087173 15783.554688 114.091637 26782.5625 114.102829 90230.570312 121.252853 1695.657227 126.091431 20503.978516 126.102158 4839.273438 131.129257 3925.1521 132.132568 2897.766602 135.003036 2986.463623 138.102539 7393.045898 139.106354 24751.824219 144.080902 47328.523438 144.101868 83815.359375 145.083435 3302.842285 149.089554 2387.695068 156.113464 5644.040527 158.117508 7072.458496 160.075867 2874.26001 162.019379 70329.039062 167.101242 25121.673828 168.112671 10842.824219 173.139587 109467.429688 174.091125 9884.538086 185.112305 13595.792969 185.139175 11592.293945 186.091263 8750.585938 186.123642 21355.3125 186.179398 3066.980713 190.866013 1919.954102 203.150513 182134.34375 203.177444 2750.732422 203.205551 38620.675781 204.125 4401.112305 219.622742 2284.451172 223.093338 1906.220459 END IONS BEGIN IONS TITLE=CCMSLIB00016350661 PEPMASS=263.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(O)O INCHI=InChI=1S/C10H22N4O4/c1-6(8(15)16)14-10(12)13-5-3-2-4-7(11)9(17)18/h6-8,15-16H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14)/t6?,7-/m0/s1 INCHIAUX=FVDVGUHAFVXBOO-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350661 SCANS=7634 55.106918 18371.568359 55.28331 14839.058594 58.299469 13991.996094 60.056332 59106.210938 60.156281 13780.061523 61.110771 19759.960938 65.791656 38571.898438 84.081383 1328398.75 84.085457 15868.717773 85.065193 59250.554688 86.096977 265171.21875 86.643417 16489.857422 87.390991 16616.382812 92.071152 133772.75 92.548477 20334.724609 92.553574 39093.960938 98.096909 187481.703125 99.092117 268903.3125 99.556473 17049.025391 102.055443 108093.226562 102.091873 18667.40625 109.076263 82799.09375 111.091927 89028.234375 112.075783 51921.027344 113.107674 21513.533203 114.091187 42083.890625 124.112343 38136.84375 126.093369 25355.748047 126.102707 510104.125 127.086647 515009.15625 128.070618 27588.662109 128.10881 28646.216797 128.118271 636476.25 129.10173 21285.824219 130.085831 81530.40625 136.086746 26513.484375 140.11821 18031.039062 141.102264 65908.09375 142.086182 213359.078125 142.122574 180611.703125 144.089676 55776.445312 144.113052 8026765.5 154.097076 86696.265625 155.117172 18245.376953 158.117386 517840.75 160.133011 336666.6875 167.117371 29945.039062 168.10199 37105.335938 172.107727 240044.8125 183.112686 33219.539062 184.144333 122507.226562 185.092331 25590.447266 185.12822 229403.078125 186.112381 140968.9375 188.12648 84133.921875 200.139175 219133.140625 201.123535 49039.664062 202.155121 196795.953125 203.138962 928690.375 203.158386 34994.472656 204.12265 327747.15625 211.107773 20758.355469 219.181244 180483.046875 221.148941 106837.4375 222.039948 85623.015625 228.13472 119003.09375 229.117783 103888.59375 245.160538 496875.84375 246.118744 22379.302734 246.144562 710848.9375 263.112915 110851.796875 263.171051 17592002.0 263.215912 81255.0 263.229889 122513.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016350662 PEPMASS=263.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(O)O INCHI=InChI=1S/C10H22N4O4/c1-6(8(15)16)14-10(12)13-5-3-2-4-7(11)9(17)18/h6-8,15-16H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14)/t6?,7-/m0/s1 INCHIAUX=FVDVGUHAFVXBOO-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350662 SCANS=7635 54.133709 2184.966064 60.056381 6047.959473 65.791763 6217.046387 73.06488 2735.014404 84.081383 178465.578125 84.08551 2599.599365 85.065239 8021.680664 86.096977 29527.6875 89.013191 2557.030029 92.071167 19980.509766 92.551949 7200.907227 98.096916 31240.121094 99.092072 31329.337891 101.095093 3060.440918 102.055252 14639.293945 102.091751 2993.661865 109.076439 9574.883789 111.09201 8690.515625 112.07579 6170.168457 114.091957 4045.495605 126.102692 72273.171875 127.086647 67964.890625 128.10849 5445.854492 128.11824 77353.820312 130.086258 7709.449707 132.080551 3885.546875 141.101944 7846.341309 142.086258 29105.953125 142.12262 20647.123047 144.082474 4038.561523 144.113052 1074716.0 146.116669 6532.910645 154.097321 14402.851562 158.117401 63086.085938 160.132935 44036.394531 167.117935 5638.133301 168.101944 7393.691895 172.107712 31444.882812 174.090454 12497.74707 183.112564 4878.971191 184.108292 2854.398682 184.143661 14875.224609 185.128479 34365.359375 186.112289 21209.947266 188.126434 9737.277344 200.139267 32399.845703 201.123322 4606.119629 202.154602 27070.232422 203.138855 137789.46875 203.158325 5882.733398 204.104935 3580.196045 204.122635 43161.992188 211.10791 4557.549316 215.149597 2956.746826 216.100906 4138.768066 219.180939 26438.234375 221.14917 14941.271484 227.148361 2992.157715 228.100739 6112.910645 228.13385 20685.25 229.118713 14506.847656 245.160522 73274.007812 246.14473 99259.5 263.080475 14628.901367 263.112427 15728.041016 263.171082 2699078.5 263.216339 16115.466797 263.229126 17439.390625 263.246552 7470.327637 263.295715 3461.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016350663 PEPMASS=285.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC[C@H](N)C(=O)O)C(O)O INCHI=InChI=1S/C10H22N4O4/c1-6(8(15)16)14-10(12)13-5-3-2-4-7(11)9(17)18/h6-8,15-16H,2-5,11H2,1H3,(H,17,18)(H3,12,13,14)/t6?,7-/m0/s1 INCHIAUX=FVDVGUHAFVXBOO-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350663 SCANS=7636 50.38464 3593.323242 53.31517 3588.13623 56.35144 4640.853027 60.292789 4056.321533 64.33255 4303.300781 66.78434 5559.241211 70.085747 3964.524902 71.228127 4308.883301 71.287071 6268.562012 90.983459 5133.154297 92.54966 11462.389648 106.062851 9283.006836 107.966377 6288.063477 114.052711 23703.015625 115.721329 4877.901855 133.91011 5039.585449 149.018265 8769.294922 149.068405 110277.929688 150.099487 8901.292969 152.067978 11636.572266 155.698898 4929.819336 166.094864 328295.0 176.079315 340474.65625 177.063522 13665.514648 194.089844 48508.777344 197.126114 4293.534668 208.094345 8439.933594 211.11026 10193.006836 219.120972 11884.609375 222.121078 9124.451172 225.120621 387813.3125 226.104782 39684.414062 226.134094 16692.222656 237.132126 21270.591797 239.14711 56105.042969 243.131256 132092.609375 244.022537 85997.851562 245.16066 6469.379395 249.131851 10758.109375 250.115448 55244.144531 267.142395 1941707.75 268.126373 370129.1875 285.086639 23225.373047 285.152863 3636552.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350664 PEPMASS=263.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(O)O INCHI=InChI=1S/C10H22N4O4/c1-6(8(15)16)14-7(9(17)18)4-2-3-5-13-10(11)12/h6-8,14-16H,2-5H2,1H3,(H,17,18)(H4,11,12,13)/t6?,7-/m0/s1 INCHIAUX=HLSZNTDVCCPORJ-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350664 SCANS=7637 55.106918 18371.568359 55.28331 14839.058594 58.299469 13991.996094 60.056332 59106.210938 60.156281 13780.061523 61.110771 19759.960938 65.791656 38571.898438 84.081383 1328398.75 84.085457 15868.717773 85.065193 59250.554688 86.096977 265171.21875 86.643417 16489.857422 87.390991 16616.382812 92.071152 133772.75 92.548477 20334.724609 92.553574 39093.960938 98.096909 187481.703125 99.092117 268903.3125 99.556473 17049.025391 102.055443 108093.226562 102.091873 18667.40625 109.076263 82799.09375 111.091927 89028.234375 112.075783 51921.027344 113.107674 21513.533203 114.091187 42083.890625 124.112343 38136.84375 126.093369 25355.748047 126.102707 510104.125 127.086647 515009.15625 128.070618 27588.662109 128.10881 28646.216797 128.118271 636476.25 129.10173 21285.824219 130.085831 81530.40625 136.086746 26513.484375 140.11821 18031.039062 141.102264 65908.09375 142.086182 213359.078125 142.122574 180611.703125 144.089676 55776.445312 144.113052 8026765.5 154.097076 86696.265625 155.117172 18245.376953 158.117386 517840.75 160.133011 336666.6875 167.117371 29945.039062 168.10199 37105.335938 172.107727 240044.8125 183.112686 33219.539062 184.144333 122507.226562 185.092331 25590.447266 185.12822 229403.078125 186.112381 140968.9375 188.12648 84133.921875 200.139175 219133.140625 201.123535 49039.664062 202.155121 196795.953125 203.138962 928690.375 203.158386 34994.472656 204.12265 327747.15625 211.107773 20758.355469 219.181244 180483.046875 221.148941 106837.4375 222.039948 85623.015625 228.13472 119003.09375 229.117783 103888.59375 245.160538 496875.84375 246.118744 22379.302734 246.144562 710848.9375 263.112915 110851.796875 263.171051 17592002.0 263.215912 81255.0 263.229889 122513.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016350665 PEPMASS=263.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(O)O INCHI=InChI=1S/C10H22N4O4/c1-6(8(15)16)14-7(9(17)18)4-2-3-5-13-10(11)12/h6-8,14-16H,2-5H2,1H3,(H,17,18)(H4,11,12,13)/t6?,7-/m0/s1 INCHIAUX=HLSZNTDVCCPORJ-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350665 SCANS=7638 54.133709 2184.966064 60.056381 6047.959473 65.791763 6217.046387 73.06488 2735.014404 84.081383 178465.578125 84.08551 2599.599365 85.065239 8021.680664 86.096977 29527.6875 89.013191 2557.030029 92.071167 19980.509766 92.551949 7200.907227 98.096916 31240.121094 99.092072 31329.337891 101.095093 3060.440918 102.055252 14639.293945 102.091751 2993.661865 109.076439 9574.883789 111.09201 8690.515625 112.07579 6170.168457 114.091957 4045.495605 126.102692 72273.171875 127.086647 67964.890625 128.10849 5445.854492 128.11824 77353.820312 130.086258 7709.449707 132.080551 3885.546875 141.101944 7846.341309 142.086258 29105.953125 142.12262 20647.123047 144.082474 4038.561523 144.113052 1074716.0 146.116669 6532.910645 154.097321 14402.851562 158.117401 63086.085938 160.132935 44036.394531 167.117935 5638.133301 168.101944 7393.691895 172.107712 31444.882812 174.090454 12497.74707 183.112564 4878.971191 184.108292 2854.398682 184.143661 14875.224609 185.128479 34365.359375 186.112289 21209.947266 188.126434 9737.277344 200.139267 32399.845703 201.123322 4606.119629 202.154602 27070.232422 203.138855 137789.46875 203.158325 5882.733398 204.104935 3580.196045 204.122635 43161.992188 211.10791 4557.549316 215.149597 2956.746826 216.100906 4138.768066 219.180939 26438.234375 221.14917 14941.271484 227.148361 2992.157715 228.100739 6112.910645 228.13385 20685.25 229.118713 14506.847656 245.160522 73274.007812 246.14473 99259.5 263.080475 14628.901367 263.112427 15728.041016 263.171082 2699078.5 263.216339 16115.466797 263.229126 17439.390625 263.246552 7470.327637 263.295715 3461.496094 END IONS BEGIN IONS TITLE=CCMSLIB00016350666 PEPMASS=285.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCCNC(=N)N)C(=O)O)C(O)O INCHI=InChI=1S/C10H22N4O4/c1-6(8(15)16)14-7(9(17)18)4-2-3-5-13-10(11)12/h6-8,14-16H,2-5H2,1H3,(H,17,18)(H4,11,12,13)/t6?,7-/m0/s1 INCHIAUX=HLSZNTDVCCPORJ-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350666 SCANS=7639 50.38464 3593.323242 53.31517 3588.13623 56.35144 4640.853027 60.292789 4056.321533 64.33255 4303.300781 66.78434 5559.241211 70.085747 3964.524902 71.228127 4308.883301 71.287071 6268.562012 90.983459 5133.154297 92.54966 11462.389648 106.062851 9283.006836 107.966377 6288.063477 114.052711 23703.015625 115.721329 4877.901855 133.91011 5039.585449 149.018265 8769.294922 149.068405 110277.929688 150.099487 8901.292969 152.067978 11636.572266 155.698898 4929.819336 166.094864 328295.0 176.079315 340474.65625 177.063522 13665.514648 194.089844 48508.777344 197.126114 4293.534668 208.094345 8439.933594 211.11026 10193.006836 219.120972 11884.609375 222.121078 9124.451172 225.120621 387813.3125 226.104782 39684.414062 226.134094 16692.222656 237.132126 21270.591797 239.14711 56105.042969 243.131256 132092.609375 244.022537 85997.851562 245.16066 6469.379395 249.131851 10758.109375 250.115448 55244.144531 267.142395 1941707.75 268.126373 370129.1875 285.086639 23225.373047 285.152863 3636552.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350667 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H15NO5/c1-4(7(11)12)9-3-5(10)2-6(9)8(13)14/h4-7,10-12H,2-3H2,1H3,(H,13,14) INCHIAUX=FWEWBBLEQRJYMU-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350667 SCANS=7640 51.52483 3774.650391 51.795269 2668.787354 54.166191 2356.692139 54.60664 2429.590576 67.421631 2759.738037 68.050308 12502.545898 80.050018 3895.542236 86.0606 36350.789062 88.039787 18663.894531 92.54834 6255.183105 92.553818 6476.310059 104.070236 3202.866211 105.070534 7991.393066 114.055313 21575.339844 114.091553 4338.338867 116.070824 64320.984375 124.075813 6093.299316 128.070938 3156.45166 132.065506 28344.765625 140.069901 3357.479736 142.086121 50519.765625 142.122742 6499.501953 144.065445 741010.4375 144.102249 7211.803711 158.080841 29338.130859 160.09668 1117793.0 160.11882 8968.632812 160.132889 223538.15625 164.014694 41646.1875 165.018158 48582.539062 170.081131 21482.892578 178.12149 4333.996094 188.091599 449128.65625 188.126266 20600.648438 206.05014 5221.133301 206.062332 8830.337891 206.102142 1568608.0 206.138077 62410.074219 206.155273 4999.695312 206.189041 18350.042969 209.186417 3452.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016350668 PEPMASS=228.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H15NO5/c1-4(7(11)12)9-3-5(10)2-6(9)8(13)14/h4-7,10-12H,2-3H2,1H3,(H,13,14) INCHIAUX=FWEWBBLEQRJYMU-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350668 SCANS=7641 57.020309 3467.072266 58.16114 3023.810303 59.272671 2879.460205 59.813389 2839.423828 65.229309 2945.726807 67.271591 2616.730713 74.060806 7501.243652 90.977158 7033.053223 91.054626 10487.724609 92.071167 54951.457031 92.550827 4800.523438 95.060928 3514.509521 104.070923 3767.115479 119.049263 15387.56543 126.973061 4016.008789 136.414017 3244.584229 137.059631 390947.78125 150.1026 6737.979492 160.096863 5626.282227 166.086563 17019.080078 182.078369 16842.074219 185.99765 11568.959961 187.000488 12187.516602 210.073547 375552.25 210.109192 16891.310547 210.124008 33553.65625 218.1129 3253.45752 227.995804 4550.525391 228.036407 17303.599609 228.084015 2607981.5 228.118301 328084.5 228.141266 4512.99707 228.231369 4230.05957 228.268311 11039.321289 END IONS BEGIN IONS TITLE=CCMSLIB00016350669 PEPMASS=272.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO6/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-9(14)10(15)5-7/h2-3,5-6,8,11,13-17H,4H2,1H3,(H,18,19) INCHIAUX=IOMBNHLQYBSLIM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350669 SCANS=7642 53.43388 2277.24585 56.525902 4244.770508 58.471199 2339.130127 60.04583 2478.595947 61.267818 2664.397217 65.039482 2445.096436 74.05677 6503.830078 74.060738 136664.765625 75.855217 2372.480469 85.856339 2434.93042 91.054672 3246.780518 92.071114 97805.796875 92.551041 2762.025879 102.050362 2275.03833 102.055428 23444.203125 107.0495 9300.142578 111.044144 16271.418945 115.054131 2568.76123 116.819328 3061.710205 118.06543 5306.578613 119.049156 3604.218262 123.043709 16855.294922 132.064957 3660.035889 135.043976 104265.40625 137.059509 35102.90625 139.027756 6121.795898 139.038757 195051.84375 139.049835 4045.475098 145.064407 3578.408447 146.059708 12750.548828 148.060394 15998.602539 149.058914 2958.304443 151.062622 54327.203125 151.132721 3227.189941 152.070465 55292.921875 161.059479 11045.798828 162.054306 10243.064453 163.038818 57908.023438 163.074356 6071.034668 164.070358 363807.0625 166.085709 18698.361328 173.059189 6119.910156 178.085754 11500.707031 181.033051 5277.698242 181.04924 137328.71875 190.085754 24952.634766 198.076233 4108.097168 208.096497 32064.076172 210.055679 5487.925781 210.075745 100891.023438 226.106979 1722270.75 226.152893 8689.923828 236.091354 13488.616211 254.101807 179065.21875 265.513245 3044.753418 272.112335 1204416.5 272.172852 6828.981934 272.261566 4825.268066 272.29425 4866.266602 291.222382 3848.411865 END IONS BEGIN IONS TITLE=CCMSLIB00016350670 PEPMASS=272.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO6/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-9(14)10(15)5-7/h2-3,5-6,8,11,13-17H,4H2,1H3,(H,18,19) INCHIAUX=IOMBNHLQYBSLIM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350670 SCANS=7643 54.453499 1743.968506 57.842049 1795.593506 60.344181 2322.728271 62.036869 1733.272339 64.86068 2241.773193 66.296837 1940.225342 74.06073 44295.871094 74.728172 2062.749023 81.070808 2843.341309 91.054802 2532.714111 92.071136 33353.59375 92.550102 2365.177979 98.028084 2258.808838 102.055168 5119.294434 107.049622 2666.54541 110.366226 2114.530762 111.044403 5526.441406 111.86911 2117.102295 112.087143 3347.008057 123.044487 4188.730957 135.043961 32718.902344 137.059509 15557.660156 139.038818 61845.023438 144.079559 2489.732178 144.530014 2002.859131 146.060349 4957.413574 148.060669 4916.943359 151.063202 13949.540039 152.070312 19534.345703 161.05954 3573.862061 162.054886 5041.307129 163.039001 18196.787109 164.056076 4084.186523 164.070343 117310.398438 166.086639 4233.210449 168.111649 4307.95752 169.116364 7611.008789 173.05957 2907.847412 178.086197 6476.716309 181.049225 44334.90625 190.086166 5078.768555 198.075806 3157.897461 208.0961 10555.860352 210.075912 34421.984375 224.058838 7560.518066 226.10704 562775.6875 236.059235 14229.672852 236.091202 3803.414795 236.158356 23202.267578 237.18457 2484.050049 254.069977 8185.464844 254.101501 54489.074219 254.168137 8609.136719 255.232239 2518.071045 272.088715 10411.598633 272.112244 367910.59375 272.175293 7081.443359 272.258514 8309.231445 272.293854 8571.680664 END IONS BEGIN IONS TITLE=CCMSLIB00016350671 PEPMASS=294.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO6/c1-6(11(16)17)13-8(12(18)19)4-7-2-3-9(14)10(15)5-7/h2-3,5-6,8,11,13-17H,4H2,1H3,(H,18,19) INCHIAUX=IOMBNHLQYBSLIM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350671 SCANS=7644 55.415981 3659.516357 57.18961 3225.456543 59.22472 3325.54126 73.522499 5104.813965 90.977089 54845.542969 91.261787 3528.080078 92.552834 15467.30957 108.451424 3918.545654 109.955971 3684.764648 112.421272 3735.866455 114.05275 104613.453125 130.085983 5990.358887 157.593262 4337.603027 158.96402 44339.695312 170.042114 5441.437988 184.002029 19590.609375 185.004517 23421.890625 203.031494 9625.202148 222.729446 5001.734863 226.951096 16461.521484 243.874023 5188.743652 248.088196 8551.5625 262.160431 7094.678223 276.05307 5085.0625 276.08374 195730.0625 294.025391 22521.080078 294.094177 3448640.25 294.147614 21113.957031 294.163544 22327.201172 294.202942 6231.361816 294.240753 5419.887207 END IONS BEGIN IONS TITLE=CCMSLIB00016350672 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-5(2)4-7(9(13)14)10-6(3)8(11)12/h5-8,10-12H,4H2,1-3H3,(H,13,14) INCHIAUX=AAGGYCZUUQZZKS-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350672 SCANS=7645 50.231159 3066.885498 57.034161 4641.532227 74.060753 62940.265625 79.207626 3787.380371 85.515747 3246.883789 86.060692 8471.386719 86.096916 67972.023438 88.039833 342440.28125 88.047859 5910.674805 89.342903 3655.105225 92.549477 16902.248047 97.141777 3314.000977 98.096748 24499.265625 102.055656 4565.204102 104.070869 37261.863281 105.070221 10270.788086 106.072983 3561.055908 112.11219 15108.464844 112.119141 4089.743896 114.127876 13419.251953 116.106888 17590.525391 124.111992 5774.839844 126.052353 22371.488281 132.10173 13565.416016 142.122528 83810.164062 144.101791 103880.929688 158.118073 6620.316406 160.097397 10156.116211 160.105453 26519.869141 160.111588 20878.564453 160.133011 3850506.0 160.160706 25654.371094 160.185028 5736.753906 162.012894 4105.057129 165.081009 4149.424805 170.117538 23875.535156 176.079315 21312.357422 188.127945 333904.15625 189.073257 5045.310547 206.021774 6463.083496 206.088745 8470.623047 206.096741 10818.37793 206.138458 1357287.75 206.180847 6453.734863 206.188797 21637.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016350673 PEPMASS=214.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO5S/c1-5(6(8)9)7(2)3-4-13(10,11)12/h5-6,8-9H,3-4H2,1-2H3,(H,10,11,12) INCHIAUX=SQCVBPLRBXMQFU-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350673 SCANS=7646 52.410801 1758.345825 53.982899 1447.582397 69.7509 1829.018799 70.065872 3597.70459 70.968513 1979.515381 71.073914 2515.641357 78.403297 2013.993286 92.551811 8279.264648 99.089142 1716.791626 104.992462 5009.479492 108.460358 1782.312622 112.232597 1910.266968 118.086182 5510.365234 122.027107 7364.214355 128.656174 2081.418457 140.03746 44839.699219 152.011902 5780.689941 152.03746 795188.375 152.062912 6174.448242 166.05304 28805.638672 178.053238 13601.210938 194.534927 1901.995972 196.063629 163327.6875 196.106033 4604.143066 214.074051 695876.0 214.118713 6250.019043 214.215652 3989.463379 214.252426 19440.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016350674 PEPMASS=236.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO5S/c1-5(6(8)9)7(2)3-4-13(10,11)12/h5-6,8-9H,3-4H2,1-2H3,(H,10,11,12) INCHIAUX=SQCVBPLRBXMQFU-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350674 SCANS=7647 54.236679 2761.978516 54.69162 3158.242676 55.671021 3628.350098 59.013279 3640.383789 66.787804 3415.593018 70.065758 7566.09082 71.982719 5445.61377 74.060738 5988.797852 82.056358 3408.392822 86.015221 7536.48877 86.060379 11612.499023 90.97715 8606.479492 92.552834 9255.414062 92.67025 3956.581543 96.081017 6254.623047 97.026337 9642.928711 102.05529 5136.17041 104.07077 22823.242188 104.992737 26040.845703 105.074753 8611.128906 106.086777 5754.695312 114.091629 6290.662598 117.054527 8772.226562 118.086327 14939.033203 128.059097 5708.036133 128.068268 87095.84375 130.086258 31025.957031 130.977295 38828.792969 132.06575 22707.777344 132.101807 135042.4375 144.080765 57173.851562 145.084198 163299.875 148.09613 7679.505371 158.080963 14797.765625 162.019302 132598.734375 174.019333 294922.75 176.091537 70504.507812 188.03537 20251.726562 190.107925 11452.948242 192.588684 3477.743652 200.035019 49473.308594 218.045334 104436.742188 218.066376 4548.029297 218.102982 6813.282715 235.993332 5510.598145 236.006439 18449.949219 236.055984 2969102.75 236.107925 35377.964844 236.136063 4184.171875 236.147369 12232.791016 254.066208 20474.197266 END IONS BEGIN IONS TITLE=CCMSLIB00016350675 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H17NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7-8,10,12-13H,1-3H3,(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=BSDXVVZJSKROOR-POZMTGOASA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350675 SCANS=7648 51.70126 5559.63623 56.050308 35015.429688 57.03429 40567.429688 58.065762 10025.946289 58.731369 5759.787109 60.04501 5948.26709 60.792 5492.272949 68.050072 25256.822266 70.065681 19945.341797 71.982674 18104.410156 72.081383 8826.751953 74.060768 110130.726562 75.044777 5306.175781 81.610947 6102.930176 82.065758 44943.210938 84.044823 18434.265625 84.08123 15007.447266 86.015259 16841.773438 86.055344 11298.929688 86.06057 237854.5625 88.039772 106015.179688 89.961243 5292.48584 90.976952 26280.210938 92.552292 19424.777344 96.080887 13218.860352 99.994308 5568.199219 100.075996 62786.863281 102.055313 259006.71875 104.070747 77044.523438 104.992577 52118.894531 107.497467 5200.239746 112.075981 98648.53125 114.055183 139494.390625 114.091431 8375.896484 117.054771 248549.1875 120.065117 9856.233398 130.086212 1418385.5 132.055222 13370.864258 132.06546 678257.1875 140.070221 17138.3125 144.080719 15767.279297 145.049225 32059.267578 145.083893 50077.84375 148.096695 253995.09375 158.080994 565526.375 172.096481 56436.351562 172.978897 13269.046875 174.075378 17545.783203 176.060074 20142.636719 176.091553 2713826.0 190.089417 13767.102539 190.107132 468049.28125 190.124878 12916.84668 192.251373 6114.863281 194.102051 113968.023438 200.091553 13018.602539 206.089706 34530.683594 218.101852 165038.8125 235.339676 6689.833008 236.112808 1097045.0 236.140091 4839.436035 END IONS BEGIN IONS TITLE=CCMSLIB00016350676 PEPMASS=258.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H17NO6/c1-4(8(12)13)10-7(9(14)15)5(2)16-6(3)11/h4-5,7-8,10,12-13H,1-3H3,(H,14,15)/t4?,5-,7+/m1/s1 INCHIAUX=BSDXVVZJSKROOR-POZMTGOASA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350676 SCANS=7649 60.265579 7371.1875 64.522926 8858.427734 71.982788 119649.335938 81.031197 8608.535156 86.010078 8505.957031 86.015404 312861.90625 90.976959 58251.0 92.550613 21016.369141 95.060829 149912.890625 110.060051 19217.328125 111.055267 9827.020508 112.075729 9237.771484 114.091904 38459.46875 128.070526 78980.0 130.086548 15005.895508 131.896179 8474.327148 132.065598 14083.12207 132.101807 28821.501953 134.070297 8812.672852 136.072754 18795.095703 137.070663 24759.443359 150.102158 12062.204102 152.068176 57764.238281 154.047287 33415.347656 154.083893 107799.554688 156.062973 22054.398438 164.117172 20507.769531 170.078659 89488.484375 174.102585 30441.9375 174.805664 8069.763672 176.091965 44200.539062 176.11795 35073.496094 178.047119 71899.148438 178.083557 18725.244141 180.062332 14268.09375 180.665665 7451.743164 192.112915 390079.09375 196.039215 12325.740234 196.057877 504280.15625 196.094162 186104.078125 198.073456 1381542.75 204.112808 159233.0625 210.123413 452887.15625 210.143875 11537.311523 212.088593 9023.692383 214.047424 19849.878906 214.068237 394046.5625 222.074997 120038.203125 222.123291 836048.5 240.083817 1436127.75 240.133591 74189.992188 258.094421 3450368.5 258.143036 125479.765625 258.545319 9446.061523 END IONS BEGIN IONS TITLE=CCMSLIB00016350677 PEPMASS=294.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C11H19NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,10,12,16-17H,2-5H2,1H3,(H,13,14)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=NITXNYWMRWASBG-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350677 SCANS=7650 56.050499 10469.110352 68.05014 5106.805176 70.065804 4603.927246 72.081627 4415.206055 73.029282 4256.151367 74.060783 47902.660156 82.06575 3529.167236 83.335533 3071.273193 84.045067 3238.807861 84.081192 6432.940918 86.060699 27927.070312 88.039833 65339.199219 90.977226 23220.912109 92.550034 8778.219727 92.555443 3276.725586 100.076103 18970.591797 101.023666 54310.796875 102.055298 79301.148438 102.060837 2413.380127 102.092003 7356.582031 103.039589 4122.894043 104.070824 4092.494385 112.076027 33142.992188 114.055183 478541.4375 116.070877 4505.178223 118.086357 8901.568359 120.065529 5546.258789 128.070633 50334.730469 129.102295 3443.283203 130.049667 6151.029785 130.066544 6095.032715 130.086243 1146005.75 132.06546 92117.296875 132.737976 2927.017334 134.096481 7277.972168 135.095078 3031.491943 140.070435 28708.414062 148.060364 9282.792969 148.09668 246481.75 150.102539 6184.26416 156.174362 2805.962402 157.049866 3237.589844 158.081024 230258.25 158.094543 6203.059082 158.964172 11221.1875 168.113159 8727.709961 173.128311 46210.847656 176.091553 737944.6875 178.122101 12503.618164 181.685898 3240.377686 186.075562 4054.01709 194.102219 199302.84375 194.120346 6856.848633 203.05481 13462.006836 226.950882 4857.803223 230.102325 18229.390625 231.958939 3617.555176 232.060684 6207.133301 232.08107 89012.773438 243.191177 3255.878906 248.089172 3101.800781 248.112656 63739.375 258.095398 4074.486572 262.165894 69846.210938 264.132111 6113.522949 276.10733 185395.59375 294.049896 7383.164062 294.117798 1267656.25 294.18869 15793.123047 294.216949 70589.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016350678 PEPMASS=316.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C11H19NO8/c1-6(10(16)17)12-7(11(18)19)4-5-20-9(15)3-2-8(13)14/h6-7,10,12,16-17H,2-5H2,1H3,(H,13,14)(H,18,19)/t6?,7-/m0/s1 INCHIAUX=NITXNYWMRWASBG-MLWJPKLSSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350678 SCANS=7651 55.452301 4023.000977 57.2747 3532.008057 62.982521 66115.804688 79.023529 8590.264648 92.550049 10213.847656 114.052811 75152.460938 121.620529 4375.300781 126.052353 28698.121094 130.08606 6218.376953 130.113571 4343.400391 141.015518 61867.640625 141.081757 4547.732422 149.000458 6164.641113 150.052521 9877.055664 152.067993 31608.445312 154.083618 15578.143555 158.080688 15351.704102 170.078522 168236.828125 172.094055 16755.878906 176.091873 54677.609375 180.006241 318072.21875 180.063034 16876.859375 197.04187 696526.625 198.073395 413845.78125 201.988495 83284.210938 206.02179 55523.953125 216.083984 228266.84375 225.036102 43764.03125 236.032425 40089.4375 240.061523 7847.964355 241.055466 5281.999512 247.993088 5989.83252 254.042923 100195.007812 269.975861 21755.283203 270.094849 7074.680176 272.109589 13722.503906 275.791199 4905.345703 298.089203 238724.09375 316.022797 32868.546875 316.039429 18352.402344 316.099701 4598564.0 316.160675 29131.833984 316.176361 28361.390625 316.199341 20015.425781 END IONS BEGIN IONS TITLE=CCMSLIB00016350679 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(O)O INCHI=InChI=1S/C11H17NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=GVXGYCUZWOOLBG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350679 SCANS=7652 53.768028 43355.816406 58.908669 47604.253906 61.64674 43971.585938 62.891811 45219.054688 73.440338 46330.132812 74.060654 421180.71875 77.039574 79718.078125 79.054993 198954.484375 92.551727 158307.59375 95.04966 76693.648438 99.65239 55163.066406 103.054703 242956.578125 104.070976 381818.25 105.055771 217720.953125 105.070183 39439600.0 105.085083 278117.125 117.069946 329536.1875 121.06514 614207.25 122.097717 64338.363281 131.085449 251218.375 134.096313 18942682.0 137.060059 279334.6875 140.037415 346491.59375 143.085403 184194.703125 146.096237 76335.890625 160.111755 551636.125 178.122375 18558818.0 186.276627 60376.996094 196.094193 322794.03125 196.102921 709029.375 196.132996 56636608.0 196.162674 221226.203125 196.170944 409747.6875 196.180878 179062.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350680 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(O)O INCHI=InChI=1S/C11H17NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=GVXGYCUZWOOLBG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350680 SCANS=7653 51.023979 683239.375 52.152241 670019.4375 59.3773 748603.3125 69.548172 699683.0 74.060654 5302274.0 74.628342 653883.8125 77.03923 1664405.25 79.054993 2929848.0 91.055252 966481.25 92.553017 1551291.125 95.049713 1339164.875 103.054939 2934328.75 104.064667 1258176.5 104.070953 7025718.0 105.051559 1375886.625 105.055779 3373115.0 105.070198 550014720.0 105.081581 2188402.5 105.084999 3570895.25 107.399887 870332.75 112.723053 792638.375 117.069962 5311212.5 119.085922 940060.8125 122.096542 918484.5625 131.085541 2960171.0 134.096359 261695456.0 143.085297 2209200.75 160.111694 7772771.0 178.122406 237781584.0 183.211807 867743.6875 196.08522 1569434.25 196.095581 4887893.5 196.103149 4124775.0 196.133041 673068160.0 196.162857 2788180.0 196.170639 5091687.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350681 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(O)O INCHI=InChI=1S/C11H17NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=GVXGYCUZWOOLBG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350681 SCANS=7654 51.024139 128138.976562 74.060722 737393.25 77.039398 288476.65625 79.054832 349928.75 92.549637 197954.65625 94.707069 155895.578125 97.72654 141500.015625 98.751137 138108.40625 103.054581 418815.53125 104.070938 765108.1875 105.055611 403225.90625 105.070198 71677200.0 105.084557 353235.65625 111.823219 128893.289062 114.678413 144595.5625 117.070061 494798.53125 121.065033 412672.71875 125.340233 144278.875 131.085403 457443.8125 134.096344 34226040.0 134.117538 208017.65625 143.08548 320406.8125 160.111801 1046852.375 178.122406 34334916.0 196.095367 766980.75 196.102966 527084.0 196.133041 104252808.0 196.162369 503940.9375 196.170395 734041.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350682 PEPMASS=218.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(O)O INCHI=InChI=1S/C11H17NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=GVXGYCUZWOOLBG-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350682 SCANS=7655 54.528431 2982.440918 56.050259 2750.636475 63.069859 2090.681396 71.060997 5760.217773 81.034081 12861.788086 85.076431 8598.068359 86.060738 2159.628906 86.097038 11466.588867 87.092377 2514.257568 87.100159 4489.052734 92.549072 4219.733398 92.554764 4248.129395 99.091873 2371.89502 102.055237 16348.699219 105.070488 9960.623047 112.075844 2649.384033 116.070671 2521.313721 118.549469 1951.287842 119.05249 2933.69165 120.065483 4302.511719 122.096191 3169.022705 124.156181 2116.384033 130.065063 7748.340332 130.086594 3142.318359 130.122452 3282.400879 140.106461 3959.070068 144.064682 2734.417236 144.080704 21213.376953 145.084167 41486.476562 148.111496 3074.434082 148.505676 2426.407471 149.10704 4778.214355 158.081497 5197.989746 158.117264 25694.113281 159.091599 18046.708984 160.075439 6739.970215 162.075943 2479.744629 172.059052 4611.999023 173.083588 10086.232422 174.091003 5111.253418 175.097275 3683.301758 175.123581 2594.808838 186.167694 3991.870361 189.101883 3626.159912 189.138123 6220.043457 190.069534 2968.571777 190.085754 4322.749023 190.106659 2294.076416 200.09082 3299.287109 200.127716 3361.308594 200.146225 2918.844482 201.102615 4434.45166 218.114929 1364339.375 218.164291 68789.484375 218.18924 3903.533447 231.13269 2168.117432 END IONS BEGIN IONS TITLE=CCMSLIB00016350683 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccc(O)cc12)C(O)O INCHI=InChI=1S/C13H18N2O3/c1-8(13(17)18)14-5-4-9-7-15-12-3-2-10(16)6-11(9)12/h2-3,6-8,13-18H,4-5H2,1H3 INCHIAUX=DOKSNMGGJSVBOH-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350683 SCANS=7656 51.49865 239689.828125 52.02829 204926.15625 54.322559 210932.0 59.985111 211774.9375 66.935493 211751.125 69.231293 205236.015625 74.060669 565709.25 77.996857 209333.515625 92.54908 497974.34375 92.55394 404763.21875 104.070923 10343033.0 120.190643 221790.140625 132.081009 893339.25 134.060135 698589.8125 148.0755 2370949.25 160.047653 867298.625 160.07547 116333120.0 160.102737 935064.0625 168.419312 267279.65625 240.334152 261450.625 251.11087 545696.5625 251.138535 18574326.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350684 PEPMASS=273.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccc(O)cc12)C(O)O INCHI=InChI=1S/C13H18N2O3/c1-8(13(17)18)14-5-4-9-7-15-12-3-2-10(16)6-11(9)12/h2-3,6-8,13-18H,4-5H2,1H3 INCHIAUX=DOKSNMGGJSVBOH-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350684 SCANS=7657 57.27808 6837.24707 59.051891 6459.974609 66.622871 6940.858398 68.279556 14454.364258 69.281998 7148.407715 71.982719 64739.808594 85.018997 14012.926758 88.358849 6922.220703 92.552917 15511.708984 141.975601 8000.704102 143.024353 13977.546875 148.034149 23053.982422 213.079773 10226.643555 234.401718 10003.870117 240.212936 8464.105469 272.011963 8774.425781 273.058014 38162.398438 273.120331 5235449.5 273.180664 28714.890625 275.218109 8057.79541 END IONS BEGIN IONS TITLE=CCMSLIB00016350685 PEPMASS=235.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(O)O INCHI=InChI=1S/C13H18N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,13-17H,6-7H2,1H3 INCHIAUX=RUQNGMYYLHBJNC-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350685 SCANS=7658 52.410191 21990.160156 52.55806 20370.904297 62.86211 21180.853516 74.060799 235213.0625 77.03936 20657.638672 86.0606 239243.3125 87.044617 50495.421875 92.071121 81236.382812 92.549637 26648.355469 104.070923 6662698.5 105.07019 334525.3125 106.086151 28777.800781 115.054268 42367.609375 117.069733 84649.078125 118.065033 202477.234375 118.086388 233719.25 122.096848 36719.964844 130.086349 66226.921875 132.080719 620308.875 132.101868 325563.875 143.072815 52796.554688 144.036606 41972.371094 144.049942 99301.4375 144.057236 261592.9375 144.061813 246914.03125 144.080658 41486160.0 144.09967 494665.0625 144.111282 71807.773438 149.107361 107781.265625 174.090942 33353.824219 190.085617 112226.804688 199.106522 39747.0625 217.132538 97967.71875 235.143784 8807056.0 235.163162 305892.84375 235.185806 26720.587891 235.193542 37021.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016350686 PEPMASS=235.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(O)O INCHI=InChI=1S/C13H18N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,13-17H,6-7H2,1H3 INCHIAUX=RUQNGMYYLHBJNC-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350686 SCANS=7659 67.574982 23141.919922 67.878578 23170.482422 74.060837 335172.3125 86.060532 26988.380859 91.055153 31990.671875 92.071152 87761.914062 92.550598 66235.929688 95.838692 24429.535156 104.07093 7410115.0 115.054832 75059.867188 117.057777 30987.384766 117.069901 118849.679688 118.065071 160882.3125 128.111084 27446.806641 132.080688 602674.375 143.073364 82195.59375 144.036575 50602.578125 144.050385 108560.476562 144.057129 336545.5 144.061859 280957.03125 144.080673 45865196.0 144.099548 239483.40625 144.10434 323814.34375 144.110916 94348.851562 144.118103 83836.648438 171.285263 25521.509766 217.132904 49562.582031 235.143784 6440691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350687 PEPMASS=235.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1c[nH]c2ccccc12)C(O)O INCHI=InChI=1S/C13H18N2O2/c1-9(13(16)17)14-7-6-10-8-15-12-5-3-2-4-11(10)12/h2-5,8-9,13-17H,6-7H2,1H3 INCHIAUX=RUQNGMYYLHBJNC-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350687 SCANS=7660 58.785049 8533.914062 59.887852 6646.228516 65.413559 5499.11084 72.045082 39236.027344 74.060699 62165.808594 82.320091 6709.978516 86.0606 11961.916016 91.054993 9502.926758 92.071083 19023.375 92.553032 13291.923828 97.2435 7137.282227 104.070908 1032158.75 106.065178 12148.026367 110.761047 6692.349609 112.075989 16603.486328 117.070084 16158.386719 118.065338 31570.556641 124.07637 7563.757812 130.065048 20946.835938 132.071075 7908.807617 132.080658 110074.929688 143.072739 17102.320312 144.029572 9498.860352 144.050323 15185.401367 144.057266 51901.902344 144.062042 38492.25 144.080658 6631630.5 144.099655 29246.0 144.104202 44018.039062 144.110947 15765.765625 144.125214 9165.966797 146.096161 145039.640625 156.080856 50286.832031 158.096237 62946.785156 160.07515 31961.039062 170.096207 159560.78125 182.096115 18036.423828 186.11496 68060.492188 187.122772 402984.125 187.139984 10179.307617 188.106674 23662.578125 190.050079 7600.28418 199.122864 102350.195312 200.107422 8599.457031 217.133347 344004.1875 227.664703 8238.601562 235.095276 11237.963867 235.143738 2099240.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350688 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccc(O)cc1)C(O)O INCHI=InChI=1S/C11H17NO3/c1-8(11(14)15)12-7-6-9-2-4-10(13)5-3-9/h2-5,8,11-15H,6-7H2,1H3 INCHIAUX=GJOFXKXUEHKDNB-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch2_P2_F6.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350688 SCANS=7661 53.0313 489564.75 63.19677 384516.40625 67.689194 452634.03125 68.578888 418714.875 74.060692 5588247.5 77.039368 508281.0 78.162643 463513.34375 83.906319 498037.59375 90.227257 432627.625 91.054733 2848338.5 92.071114 48582956.0 92.550774 1499085.375 93.070351 7554200.5 93.763832 467012.15625 95.04966 1310768.5 103.054642 3222164.25 105.044884 576107.125 105.070038 2801859.75 121.031227 912711.1875 121.046593 3687758.25 121.05098 2233721.5 121.064911 490795520.0 121.083008 3063048.75 121.103462 591651.5625 130.49115 449448.1875 137.059525 5098880.0 150.091171 10879446.0 176.106781 566531.6875 194.098831 606738.75 194.117371 30874424.0 194.135742 925952.0 203.298584 413952.375 212.085602 1782623.0 212.095566 1000496.4375 212.127808 238316752.0 212.16983 1728390.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350689 PEPMASS=246.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C10H16NO4P/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H2,12,13,14) INCHIAUX=OZQGYDZRFUXLMM-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350689 SCANS=7662 77.255524 8920.879883 78.047256 24843.220703 91.054367 10298.353516 92.552719 10110.011719 95.049408 9962.947266 121.041557 26517.740234 121.046806 59252.03125 121.050453 39295.398438 121.064987 9271330.0 121.079437 60904.113281 121.083183 66837.34375 124.086906 58634.378906 135.08049 242381.96875 155.825806 9776.714844 175.097992 8939.555664 246.089432 67288.976562 246.133667 19199.806641 246.159851 564836.9375 246.197617 13768.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016350690 PEPMASS=246.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C10H16NO4P/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H2,12,13,14) INCHIAUX=OZQGYDZRFUXLMM-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350690 SCANS=7663 62.475739 3759.91333 64.763672 3462.33667 65.120758 3506.614502 81.172859 3444.629883 91.5737 4267.65332 92.551117 6758.552734 121.064972 1129193.0 124.08696 17480.013672 125.611389 3384.675781 131.51683 3645.815918 135.080048 21571.033203 175.097244 5210.859863 184.001648 4894.592285 246.090027 5016.613281 246.133514 6123.720703 246.159943 260400.125 246.202728 7793.77832 246.243301 4841.156738 END IONS BEGIN IONS TITLE=CCMSLIB00016350691 PEPMASS=268.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCP(=O)(O)O)cc1 INCHI=InChI=1S/C10H16NO4P/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H2,12,13,14) INCHIAUX=OZQGYDZRFUXLMM-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350691 SCANS=7664 51.02417 6834.45459 59.557739 5923.273926 63.140518 6184.67041 77.371719 7630.79248 78.047363 7882.439453 90.977219 328822.03125 90.982979 16131.953125 92.553482 21757.972656 104.992531 22657.214844 121.046761 30015.583984 121.051048 21258.742188 121.064987 4760618.5 121.082962 32649.816406 125.488983 8485.416992 130.002808 108509.796875 130.011703 9493.603516 145.997559 60972.402344 146.018784 22534.894531 151.153687 8209.741211 158.964096 161183.484375 181.061066 8593.587891 206.039963 54774.386719 218.034576 15066.155273 226.951721 14294.537109 236.044617 158862.03125 250.060226 135512.65625 268.070679 1324566.5 268.141174 133800.078125 268.167084 6163.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016350692 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)11-17-15(16(18)19)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=GBTFJCIDAAAQBX-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350692 SCANS=7665 51.782211 64954.3125 52.15485 59449.832031 61.077919 70749.335938 65.416367 80240.203125 77.039551 135381.765625 78.047371 200378.796875 81.939247 100991.0625 90.047531 91268.367188 91.05471 246929.71875 92.553902 122779.71875 95.04937 175901.40625 106.041603 126391.773438 118.065376 265156.0625 121.031532 129601.796875 121.041397 207772.46875 121.046913 483809.15625 121.050659 400949.78125 121.065018 83561824.0 121.079514 469429.375 121.08326 581961.8125 121.088097 191929.453125 121.103661 110695.570312 135.080261 169502.28125 137.088074 112991.796875 138.444534 84233.171875 146.060455 713799.6875 164.070343 1458562.125 255.101959 368444.28125 272.128052 605848.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350693 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)O)c2ccccc2)cc1 INCHI=InChI=1S/C16H17NO3/c1-20-14-9-7-12(8-10-14)11-17-15(16(18)19)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3,(H,18,19) INCHIAUX=GBTFJCIDAAAQBX-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350693 SCANS=7666 56.17799 953319.4375 60.168259 992068.0625 61.475349 1053134.375 61.52903 914687.4375 63.44199 1013879.3125 72.35746 1131843.5 75.131859 1031065.0625 78.047241 3445411.75 91.054558 2964395.75 92.547913 1778951.125 92.554062 5815698.0 95.049789 1534794.75 110.134781 1102103.625 118.065079 1174008.625 119.931808 1255010.5 121.041512 2588346.5 121.0467 6790865.0 121.051064 4484048.5 121.065033 1026043264.0 121.08313 7317601.5 121.088127 2171850.5 146.059723 7300033.0 149.864166 1183262.375 164.070572 16511393.0 225.747467 1078604.25 255.102005 3796429.25 267.656128 1437202.5 272.126923 6196803.0 284.746674 1276083.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350694 PEPMASS=347.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C17H18N2O6/c1-25-13-5-2-11(3-6-13)10-18-14(17(21)22)8-12-4-7-16(20)15(9-12)19(23)24/h2-7,9,14,18,20H,8,10H2,1H3,(H,21,22)/t14-/m0/s1 INCHIAUX=JRVOXZAETLKMAR-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350694 SCANS=7667 51.02409 26485.369141 52.031719 28988.804688 54.060249 28221.59375 69.885643 25527.542969 77.039307 42703.417969 78.047073 93150.71875 91.054916 78389.921875 92.554024 66429.039062 95.049652 69169.15625 98.491493 27151.326172 98.957329 26877.484375 105.044777 27461.521484 106.041443 34319.957031 108.242989 28344.890625 121.026329 36120.816406 121.041519 79314.84375 121.04673 217910.234375 121.050667 106983.453125 121.064957 29352852.0 121.079407 187618.734375 121.08313 194233.203125 121.093163 42266.351562 122.095909 40574.472656 140.084152 35895.683594 174.915131 35926.175781 192.171219 30043.005859 210.727158 36382.488281 226.126205 39288.671875 347.351196 47620.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016350695 PEPMASS=347.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)cc1 INCHI=InChI=1S/C17H18N2O6/c1-25-13-5-2-11(3-6-13)10-18-14(17(21)22)8-12-4-7-16(20)15(9-12)19(23)24/h2-7,9,14,18,20H,8,10H2,1H3,(H,21,22)/t14-/m0/s1 INCHIAUX=JRVOXZAETLKMAR-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350695 SCANS=7668 77.039207 122286.851562 78.047188 257838.046875 79.067993 82589.046875 91.05471 417338.03125 92.55249 496393.5625 93.070374 78223.554688 95.049606 241109.0625 106.04158 183817.25 121.026756 132264.109375 121.041557 346967.0625 121.046761 771578.0 121.05088 642238.625 121.065041 121568224.0 121.079536 725725.1875 121.083183 841550.1875 121.098442 143376.515625 121.108513 84876.320312 189.458679 74681.882812 216.192032 76281.640625 225.134964 86823.570312 226.127808 280191.65625 241.17215 68741.882812 367.808868 67680.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016350696 PEPMASS=311.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C19H22N2O2/c1-22-16-5-3-14(4-6-16)12-20-10-9-15-13-21-19-8-7-17(23-2)11-18(15)19/h3-8,11,13,20-21H,9-10,12H2,1-2H3 INCHIAUX=XOPDXWXKMSAABA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350696 SCANS=7669 52.873451 601854.4375 53.305592 517336.3125 53.64278 592507.6875 56.62048 645197.125 72.808167 612474.0 78.046722 866061.3125 90.465378 725493.75 91.054672 940896.5 92.553139 2034433.75 93.781357 711431.4375 121.064972 286728512.0 121.082901 1978424.5 124.198303 688138.0 147.080124 5289850.5 155.073822 829705.3125 160.076218 2178336.5 173.084534 719367.4375 174.091125 9412206.0 175.860474 695910.3125 186.091293 17109936.0 189.103241 880424.75 248.106247 921411.5625 264.102386 1214490.25 278.116974 958858.5 279.125549 2521194.75 280.13681 710602.375 294.12323 1718894.375 294.148407 88100016.0 294.182983 1665267.0 311.173767 898833.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350697 PEPMASS=311.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]c3ccc(OC)cc23)cc1 INCHI=InChI=1S/C19H22N2O2/c1-22-16-5-3-14(4-6-16)12-20-10-9-15-13-21-19-8-7-17(23-2)11-18(15)19/h3-8,11,13,20-21H,9-10,12H2,1-2H3 INCHIAUX=XOPDXWXKMSAABA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350697 SCANS=7670 57.51128 229081.171875 63.83189 190290.890625 73.397087 222162.390625 73.535637 254869.78125 73.791817 231576.0 78.046967 391881.59375 91.054848 515108.53125 92.549782 730418.1875 95.049896 296516.0 119.098679 243468.15625 121.046761 1046042.6875 121.050987 713296.9375 121.064972 160635440.0 121.08287 1065225.125 147.080002 2085284.25 150.038483 224296.578125 155.07254 374446.0 160.075363 1738743.875 162.091599 745929.125 173.083908 391151.25 174.091324 6114007.5 186.091202 8175132.0 188.106659 324866.65625 189.102097 640241.6875 203.118164 606054.875 263.129059 325020.90625 279.125427 814965.0625 294.148468 71266416.0 311.17572 910670.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016350698 PEPMASS=251.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCNC(=N)N)cc1 INCHI=InChI=1S/C13H22N4O/c1-18-12-6-4-11(5-7-12)10-16-8-2-3-9-17-13(14)15/h4-7,16H,2-3,8-10H2,1H3,(H4,14,15,17) INCHIAUX=QCFHGBGUQOQERH-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350698 SCANS=7671 50.546669 33484.054688 51.868198 35379.285156 60.056381 156960.375 70.065727 58918.410156 71.71241 38575.707031 72.081573 379587.90625 82.641151 40188.597656 84.26812 37817.597656 89.107773 102052.953125 92.551109 70099.40625 97.076752 214154.171875 114.10289 6714113.0 118.265938 37958.367188 121.041641 100676.632812 121.046753 177812.6875 121.051064 150960.9375 121.064987 28941636.0 121.08313 234669.703125 130.723373 47935.25 180.11348 415238.375 192.138245 2669011.25 234.159851 263187.25 251.186447 13522255.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350699 PEPMASS=251.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCNC(=N)N)cc1 INCHI=InChI=1S/C13H22N4O/c1-18-12-6-4-11(5-7-12)10-16-8-2-3-9-17-13(14)15/h4-7,16H,2-3,8-10H2,1H3,(H4,14,15,17) INCHIAUX=QCFHGBGUQOQERH-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350699 SCANS=7672 60.056431 227627.4375 62.79549 70942.648438 70.065781 102064.0 72.081497 656070.0625 78.046799 101915.984375 81.242432 77813.367188 89.108223 89394.429688 92.552193 122469.984375 97.076408 453850.40625 103.897118 75188.015625 114.102898 11034672.0 121.046768 339084.34375 121.050873 155120.59375 121.064987 47790116.0 121.08284 305260.625 180.113342 629290.0625 189.004791 81004.945312 192.138229 4771652.5 219.16069 86045.570312 234.16066 487634.03125 251.186447 22853512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350700 PEPMASS=251.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCNC(=N)N)cc1 INCHI=InChI=1S/C13H22N4O/c1-18-12-6-4-11(5-7-12)10-16-8-2-3-9-17-13(14)15/h4-7,16H,2-3,8-10H2,1H3,(H4,14,15,17) INCHIAUX=QCFHGBGUQOQERH-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:5423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350700 SCANS=7673 63.14875 3626.020264 64.016563 5160.227539 66.292374 3167.503174 66.722191 3824.44873 74.015709 3566.675781 74.610428 3590.938232 76.03054 3406.584961 91.054787 3521.859131 92.548737 5455.615234 92.553963 8007.539551 108.880836 3518.158203 114.102547 7935.633789 121.065033 45815.617188 125.050629 3917.119141 133.969757 5781.114746 168.918976 5404.228516 186.929916 6469.290039 231.146133 4133.866699 251.187134 17592.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016350701 PEPMASS=251.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NCCCCN)cc1 INCHI=InChI=1S/C13H22N4O/c1-18-12-6-4-11(5-7-12)10-17-13(15)16-9-3-2-8-14/h4-7H,2-3,8-10,14H2,1H3,(H3,15,16,17) INCHIAUX=FWCCMWZFAPJTDX-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350701 SCANS=7674 50.546669 33484.054688 51.868198 35379.285156 60.056381 156960.375 70.065727 58918.410156 71.71241 38575.707031 72.081573 379587.90625 82.641151 40188.597656 84.26812 37817.597656 89.107773 102052.953125 92.551109 70099.40625 97.076752 214154.171875 114.10289 6714113.0 118.265938 37958.367188 121.041641 100676.632812 121.046753 177812.6875 121.051064 150960.9375 121.064987 28941636.0 121.08313 234669.703125 130.723373 47935.25 180.11348 415238.375 192.138245 2669011.25 234.159851 263187.25 251.186447 13522255.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350702 PEPMASS=251.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NCCCCN)cc1 INCHI=InChI=1S/C13H22N4O/c1-18-12-6-4-11(5-7-12)10-17-13(15)16-9-3-2-8-14/h4-7H,2-3,8-10,14H2,1H3,(H3,15,16,17) INCHIAUX=FWCCMWZFAPJTDX-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350702 SCANS=7675 60.056431 227627.4375 62.79549 70942.648438 70.065781 102064.0 72.081497 656070.0625 78.046799 101915.984375 81.242432 77813.367188 89.108223 89394.429688 92.552193 122469.984375 97.076408 453850.40625 103.897118 75188.015625 114.102898 11034672.0 121.046768 339084.34375 121.050873 155120.59375 121.064987 47790116.0 121.08284 305260.625 180.113342 629290.0625 189.004791 81004.945312 192.138229 4771652.5 219.16069 86045.570312 234.16066 487634.03125 251.186447 22853512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350703 PEPMASS=251.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NCCCCN)cc1 INCHI=InChI=1S/C13H22N4O/c1-18-12-6-4-11(5-7-12)10-17-13(15)16-9-3-2-8-14/h4-7H,2-3,8-10,14H2,1H3,(H3,15,16,17) INCHIAUX=FWCCMWZFAPJTDX-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:5423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350703 SCANS=7676 63.14875 3626.020264 64.016563 5160.227539 66.292374 3167.503174 66.722191 3824.44873 74.015709 3566.675781 74.610428 3590.938232 76.03054 3406.584961 91.054787 3521.859131 92.548737 5455.615234 92.553963 8007.539551 108.880836 3518.158203 114.102547 7935.633789 121.065033 45815.617188 125.050629 3917.119141 133.969757 5781.114746 168.918976 5404.228516 186.929916 6469.290039 231.146133 4133.866699 251.187134 17592.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016350704 PEPMASS=297.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NOCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C13H20N4O4/c1-20-10-4-2-9(3-5-10)8-16-13(15)17-21-7-6-11(14)12(18)19/h2-5,11H,6-8,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=JYKURNXTEYJEOD-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350704 SCANS=7677 58.263569 4365.0625 78.047203 8877.548828 90.977524 6409.827637 91.054802 8920.043945 92.550293 25528.101562 106.041977 4915.432129 110.958794 5511.115234 118.050049 9915.380859 121.030991 7878.42041 121.0467 41110.199219 121.050636 20779.695312 121.064987 5634085.0 121.083054 39144.566406 121.103783 7863.490234 121.70961 6928.318848 136.075409 5989.912109 137.059845 22834.703125 160.071198 42794.402344 176.107269 9712.945312 197.167297 6194.960449 256.12973 6899.375 297.155609 350273.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016350705 PEPMASS=319.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NOCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C13H20N4O4/c1-20-10-4-2-9(3-5-10)8-16-13(15)17-21-7-6-11(14)12(18)19/h2-5,11H,6-8,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=JYKURNXTEYJEOD-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350705 SCANS=7678 51.612591 3594.48877 52.70142 3580.106689 52.967979 4553.867676 62.78516 4333.743164 69.594994 3895.410156 80.585037 4224.030273 81.030418 14023.902344 83.022461 5817.484375 85.01915 10453.810547 92.547882 8903.225586 92.554222 26554.363281 96.04232 13523.652344 97.025124 11560.668945 98.032837 18944.226562 98.038727 4433.530762 110.022034 9346.519531 121.064987 604139.8125 122.021339 11907.180664 122.068161 28186.753906 124.037292 9638.77832 130.465179 5983.782715 134.032486 14495.981445 139.048019 8098.172363 140.031723 119698.023438 152.043076 27267.1875 153.074905 11812.362305 159.06572 6274.854492 162.959396 4702.253906 172.072815 15385.507812 182.053589 281695.21875 191.52063 6197.186035 200.079819 9879.630859 200.641937 4886.546875 202.094849 7004.035645 218.089996 90464.3125 237.430359 4891.398438 243.121582 26682.654297 244.09404 32032.232422 259.105408 48617.695312 294.13205 5095.365723 301.126892 21601.533203 302.11084 16219.5625 319.137421 722196.375 319.319946 5769.744629 END IONS BEGIN IONS TITLE=CCMSLIB00016350706 PEPMASS=297.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCONC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C13H20N4O4/c1-20-10-4-2-9(3-5-10)8-16-11(12(18)19)6-7-21-17-13(14)15/h2-5,11,16H,6-8H2,1H3,(H,18,19)(H4,14,15,17)/t11-/m0/s1 INCHIAUX=ZBGMSCXDUPJIEC-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350706 SCANS=7679 58.263569 4365.0625 78.047203 8877.548828 90.977524 6409.827637 91.054802 8920.043945 92.550293 25528.101562 106.041977 4915.432129 110.958794 5511.115234 118.050049 9915.380859 121.030991 7878.42041 121.0467 41110.199219 121.050636 20779.695312 121.064987 5634085.0 121.083054 39144.566406 121.103783 7863.490234 121.70961 6928.318848 136.075409 5989.912109 137.059845 22834.703125 160.071198 42794.402344 176.107269 9712.945312 197.167297 6194.960449 256.12973 6899.375 297.155609 350273.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016350707 PEPMASS=319.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCONC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C13H20N4O4/c1-20-10-4-2-9(3-5-10)8-16-11(12(18)19)6-7-21-17-13(14)15/h2-5,11,16H,6-8H2,1H3,(H,18,19)(H4,14,15,17)/t11-/m0/s1 INCHIAUX=ZBGMSCXDUPJIEC-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350707 SCANS=7680 51.612591 3594.48877 52.70142 3580.106689 52.967979 4553.867676 62.78516 4333.743164 69.594994 3895.410156 80.585037 4224.030273 81.030418 14023.902344 83.022461 5817.484375 85.01915 10453.810547 92.547882 8903.225586 92.554222 26554.363281 96.04232 13523.652344 97.025124 11560.668945 98.032837 18944.226562 98.038727 4433.530762 110.022034 9346.519531 121.064987 604139.8125 122.021339 11907.180664 122.068161 28186.753906 124.037292 9638.77832 130.465179 5983.782715 134.032486 14495.981445 139.048019 8098.172363 140.031723 119698.023438 152.043076 27267.1875 153.074905 11812.362305 159.06572 6274.854492 162.959396 4702.253906 172.072815 15385.507812 182.053589 281695.21875 191.52063 6197.186035 200.079819 9879.630859 200.641937 4886.546875 202.094849 7004.035645 218.089996 90464.3125 237.430359 4891.398438 243.121582 26682.654297 244.09404 32032.232422 259.105408 48617.695312 294.13205 5095.365723 301.126892 21601.533203 302.11084 16219.5625 319.137421 722196.375 319.319946 5769.744629 END IONS BEGIN IONS TITLE=CCMSLIB00016350708 PEPMASS=274.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C16H19NO3/c1-20-14-5-2-13(3-6-14)11-17-9-8-12-4-7-15(18)16(19)10-12/h2-7,10,17-19H,8-9,11H2,1H3 INCHIAUX=XOPKVYFZWREMCH-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350708 SCANS=7681 78.046967 151148.90625 84.576912 101042.765625 85.579514 91706.476562 92.547127 87917.734375 92.552673 339152.4375 93.523262 88398.210938 107.070396 117036.273438 114.505867 107935.117188 121.046677 430124.0625 121.050911 172785.796875 121.064949 57822176.0 121.08287 375754.9375 121.088287 163789.28125 122.068413 136398.625 223.743378 107675.0625 274.14325 297405.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016350709 PEPMASS=274.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C16H19NO3/c1-20-14-5-2-13(3-6-14)11-17-9-8-12-4-7-15(18)16(19)10-12/h2-7,10,17-19H,8-9,11H2,1H3 INCHIAUX=XOPKVYFZWREMCH-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350709 SCANS=7682 60.53595 3920.90625 78.046982 4853.275391 89.248611 3957.543945 92.552391 15857.082031 97.928421 3996.495605 107.220337 4126.236328 121.046997 15798.271484 121.050827 16272.560547 121.064987 2739066.5 121.08326 19007.292969 122.06826 28301.736328 122.096916 5121.276855 123.070557 8689.266602 136.525803 3905.218018 174.091125 10169.662109 227.105255 5771.806641 240.111755 7381.739746 242.146515 11180.12793 274.102081 32135.126953 274.143951 36400.574219 274.189789 6618.61377 END IONS BEGIN IONS TITLE=CCMSLIB00016350710 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCC(=O)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-16-11-6-4-10(5-7-11)9-13-8-2-3-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15) INCHIAUX=WUBAZACGGFMSMU-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350710 SCANS=7683 78.047173 866851.9375 79.654602 482750.5 91.054642 542066.0625 92.548782 527360.625 92.553658 1415486.125 96.566933 536415.0625 114.800751 539119.0 121.046753 3889825.5 121.050842 2413125.0 121.064987 524304608.0 121.083199 3461243.0 121.088158 1272019.375 185.361145 574218.8125 219.011292 570839.3125 224.12854 4790333.0 224.212189 2180033.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350711 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCC(=O)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-16-11-6-4-10(5-7-11)9-13-8-2-3-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15) INCHIAUX=WUBAZACGGFMSMU-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350711 SCANS=7684 51.02396 48964.726562 52.03191 54048.035156 54.260132 38132.851562 78.047417 99679.375 83.427048 46453.929688 90.046417 41864.351562 91.054611 120685.882812 92.551826 151582.28125 92.826279 44445.210938 95.049179 69064.890625 96.9748 48472.925781 102.900978 48891.96875 121.025398 65986.234375 121.041458 206881.078125 121.046707 469662.96875 121.050743 360191.84375 121.064949 76373336.0 121.07946 460884.40625 121.083138 573108.4375 121.08802 161631.390625 121.099632 79739.476562 169.827209 49020.722656 224.128494 725515.8125 241.884827 47053.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016350712 PEPMASS=246.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCC(=O)O)cc1 INCHI=InChI=1S/C12H17NO3/c1-16-11-6-4-10(5-7-11)9-13-8-2-3-12(14)15/h4-7,13H,2-3,8-9H2,1H3,(H,14,15) INCHIAUX=WUBAZACGGFMSMU-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350712 SCANS=7685 50.114922 10050.139648 52.666241 11024.989258 62.585079 10381.727539 64.540993 9029.007812 86.518944 10443.079102 90.037727 12199.529297 92.312714 12674.836914 92.724487 11093.826172 95.06076 12967.620117 102.055588 17479.449219 105.070229 16966.46875 105.74556 12887.543945 106.053177 12531.686523 106.44735 12066.427734 107.085716 15580.949219 109.026367 440868.03125 113.18129 11325.933594 121.064987 2736760.25 124.08712 56841.296875 128.143539 15309.473633 133.076385 13490.365234 135.08046 1502602.5 135.095352 17414.945312 140.143219 17298.615234 142.158936 72548.664062 143.124893 12017.703125 144.080856 24865.671875 145.084259 26654.417969 152.224869 14812.325195 157.104355 13323.033203 159.1203 29709.808594 160.073914 16502.042969 168.138687 28643.326172 175.097641 20203.113281 186.148849 202515.0625 189.71608 11796.15625 200.147415 73636.09375 203.118057 14122.543945 204.159286 17816.955078 214.083435 15308.099609 214.135101 21570.716797 228.099335 379181.3125 246.111359 1877734.25 246.15892 843225.1875 246.203583 26821.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016350713 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C13H17N3O/c1-17-13-4-2-11(3-5-13)8-14-7-6-12-9-15-10-16-12/h2-5,9-10,14H,6-8H2,1H3,(H,15,16) INCHIAUX=WLJJZAQSIPXAPQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350713 SCANS=7686 51.02409 879579.9375 52.288971 1165938.0 58.774368 952519.6875 61.557549 1093170.25 65.741463 1011867.375 66.821831 979724.25 78.046913 2315726.5 79.545502 1184635.375 91.05484 1590595.5 92.548714 1159418.625 92.553413 3095977.75 100.739189 1230275.125 106.536621 1259071.125 110.071564 4430616.5 121.046661 5424990.5 121.051071 3028248.25 121.064987 754120704.0 121.082947 4444629.5 121.088173 2468312.75 163.427612 1119319.625 200.118057 9064138.0 202.68045 1491039.0 215.117569 3987264.75 232.120255 2803184.75 232.144241 85777048.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350714 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C13H17N3O/c1-17-13-4-2-11(3-5-13)8-14-7-6-12-9-15-10-16-12/h2-5,9-10,14H,6-8H2,1H3,(H,15,16) INCHIAUX=WLJJZAQSIPXAPQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350714 SCANS=7687 62.00457 1506006.875 72.086143 1744587.5 91.054878 2985913.5 92.549477 8054765.5 110.07164 7514106.5 121.046654 8044364.0 121.051117 4858863.5 121.064987 1137375744.0 121.082939 7828301.5 121.088127 2406766.25 124.087189 2482485.75 177.213242 1616124.625 197.441772 1883297.25 198.558502 1724241.125 200.118088 14328862.0 215.118103 5051471.0 232.120575 4257731.0 232.144211 126233832.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350715 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C13H17N3O/c1-17-13-4-2-11(3-5-13)8-14-7-6-12-9-15-10-16-12/h2-5,9-10,14H,6-8H2,1H3,(H,15,16) INCHIAUX=WLJJZAQSIPXAPQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350715 SCANS=7688 71.133507 750812.9375 74.744873 701490.875 75.344673 792043.8125 78.047462 1142579.375 91.054626 734234.9375 92.54908 2388841.25 92.555573 1792956.75 95.049232 890663.5625 106.909927 860444.4375 110.071609 4746209.0 111.031517 802454.5 121.036308 942434.1875 121.046791 3595601.0 121.05056 2412459.25 121.064972 575065600.0 121.08313 4241045.0 121.088074 1198475.0 121.103104 864464.5625 161.25705 956725.25 164.942398 882960.5 168.435471 912554.4375 200.118423 6364755.0 215.117874 3138430.0 232.144226 70500408.0 232.168427 1348847.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350716 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C13H17N3O/c1-17-13-4-2-11(3-5-13)8-14-7-6-12-9-15-10-16-12/h2-5,9-10,14H,6-8H2,1H3,(H,15,16) INCHIAUX=WLJJZAQSIPXAPQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350716 SCANS=7689 50.308491 792025.25 51.710541 921355.25 78.047478 1474965.75 92.550247 3505659.25 110.071518 4616022.0 121.065018 604651072.0 121.082901 3993231.0 121.088142 1648393.375 126.240646 941112.4375 136.101791 950185.6875 136.14238 1043585.5625 143.283142 1141455.5 164.93718 1130890.125 200.11763 6195115.0 200.20668 960127.1875 215.11795 3171183.0 228.922638 1086145.25 232.144302 71993936.0 232.16835 2215001.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350717 PEPMASS=309.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NCCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N4O3/c1-22-12-7-5-11(6-8-12)10-19-15(17)18-9-3-2-4-13(16)14(20)21/h5-8,13H,2-4,9-10,16H2,1H3,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=LPCVYQHJDQAIPA-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350717 SCANS=7690 50.377319 25551.541016 67.607307 26325.029297 71.982758 34484.082031 74.404556 32150.802734 76.558777 28631.160156 78.04689 32174.507812 84.081284 106042.265625 89.142433 26424.050781 91.054863 36381.484375 92.552628 69200.992188 101.095848 37252.152344 121.046913 104254.484375 121.050522 98558.960938 121.064972 19551882.0 121.082863 155763.046875 126.102837 78688.492188 127.311203 33244.699219 130.086533 161906.546875 144.113052 624256.125 147.112473 164883.234375 152.761597 35051.394531 172.10817 103798.140625 188.126617 286131.96875 264.170624 489747.09375 265.201782 83064.90625 268.060516 131519.125 309.119202 59957.5625 309.191711 11355289.0 309.264954 70200.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016350718 PEPMASS=331.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NCCCC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N4O3/c1-22-12-7-5-11(6-8-12)10-19-15(17)18-9-3-2-4-13(16)14(20)21/h5-8,13H,2-4,9-10,16H2,1H3,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=LPCVYQHJDQAIPA-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350718 SCANS=7691 51.135559 7402.396484 53.808071 7066.923828 62.638222 7796.255859 86.015503 13974.141602 90.977242 97903.8125 92.549622 23868.537109 106.06321 30112.962891 121.06498 2833900.0 121.082977 12971.19043 134.630066 9865.49707 149.068726 40451.085938 150.052475 307688.75 150.100159 11412.850586 151.084351 30246.570312 152.068329 51416.976562 158.963989 81306.203125 161.436951 9325.791016 165.111008 30180.341797 166.095108 288170.71875 169.094467 42944.589844 175.072128 14787.292969 176.079269 353658.03125 177.063034 68687.0625 179.126419 10982.640625 185.068176 11288.053711 192.098679 11457.300781 193.106461 22403.339844 194.089844 83939.625 202.09523 20110.318359 209.100403 13705.136719 210.109955 23223.501953 213.136581 18298.261719 226.119644 11488.268555 226.95166 53475.125 238.131546 16052.957031 255.157822 281323.9375 262.325592 10296.290039 268.141968 11773.991211 269.125641 16830.302734 271.141785 49739.808594 272.125305 120802.757812 285.168396 48616.519531 286.153381 49663.261719 287.18396 11565.951172 289.151642 73857.71875 290.043488 12566.765625 296.136688 56849.28125 299.147125 27280.115234 313.163788 129785.007812 314.147247 168390.359375 331.173645 3466573.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350719 PEPMASS=309.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N4O3/c1-22-12-7-5-11(6-8-12)10-19-13(14(20)21)4-2-3-9-18-15(16)17/h5-8,13,19H,2-4,9-10H2,1H3,(H,20,21)(H4,16,17,18)/t13-/m0/s1 INCHIAUX=SBNGFVAGXLAOBA-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1539 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350719 SCANS=7692 50.377319 25551.541016 67.607307 26325.029297 71.982758 34484.082031 74.404556 32150.802734 76.558777 28631.160156 78.04689 32174.507812 84.081284 106042.265625 89.142433 26424.050781 91.054863 36381.484375 92.552628 69200.992188 101.095848 37252.152344 121.046913 104254.484375 121.050522 98558.960938 121.064972 19551882.0 121.082863 155763.046875 126.102837 78688.492188 127.311203 33244.699219 130.086533 161906.546875 144.113052 624256.125 147.112473 164883.234375 152.761597 35051.394531 172.10817 103798.140625 188.126617 286131.96875 264.170624 489747.09375 265.201782 83064.90625 268.060516 131519.125 309.119202 59957.5625 309.191711 11355289.0 309.264954 70200.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016350720 PEPMASS=331.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N4O3/c1-22-12-7-5-11(6-8-12)10-19-13(14(20)21)4-2-3-9-18-15(16)17/h5-8,13,19H,2-4,9-10H2,1H3,(H,20,21)(H4,16,17,18)/t13-/m0/s1 INCHIAUX=SBNGFVAGXLAOBA-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350720 SCANS=7693 51.135559 7402.396484 53.808071 7066.923828 62.638222 7796.255859 86.015503 13974.141602 90.977242 97903.8125 92.549622 23868.537109 106.06321 30112.962891 121.06498 2833900.0 121.082977 12971.19043 134.630066 9865.49707 149.068726 40451.085938 150.052475 307688.75 150.100159 11412.850586 151.084351 30246.570312 152.068329 51416.976562 158.963989 81306.203125 161.436951 9325.791016 165.111008 30180.341797 166.095108 288170.71875 169.094467 42944.589844 175.072128 14787.292969 176.079269 353658.03125 177.063034 68687.0625 179.126419 10982.640625 185.068176 11288.053711 192.098679 11457.300781 193.106461 22403.339844 194.089844 83939.625 202.09523 20110.318359 209.100403 13705.136719 210.109955 23223.501953 213.136581 18298.261719 226.119644 11488.268555 226.95166 53475.125 238.131546 16052.957031 255.157822 281323.9375 262.325592 10296.290039 268.141968 11773.991211 269.125641 16830.302734 271.141785 49739.808594 272.125305 120802.757812 285.168396 48616.519531 286.153381 49663.261719 287.18396 11565.951172 289.151642 73857.71875 290.043488 12566.765625 296.136688 56849.28125 299.147125 27280.115234 313.163788 129785.007812 314.147247 168390.359375 331.173645 3466573.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350721 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN2CC(O)CC2C(=O)O)cc1 INCHI=InChI=1S/C13H17NO4/c1-18-11-4-2-9(3-5-11)7-14-8-10(15)6-12(14)13(16)17/h2-5,10,12,15H,6-8H2,1H3,(H,16,17) INCHIAUX=DCPPMKHNHHSPPV-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350721 SCANS=7694 66.122231 75883.320312 71.521637 104971.976562 78.046997 144444.78125 91.054718 137307.34375 92.551361 358474.40625 121.046837 487135.5 121.051071 334445.90625 121.06501 74548480.0 121.082947 485276.875 123.782967 103809.8125 124.266937 81406.515625 124.956627 86167.796875 150.033096 107775.304688 161.050568 84266.539062 191.518967 91197.5 230.627899 102797.1875 242.079086 135011.65625 252.122986 1467633.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350722 PEPMASS=318.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO5/c1-23-13-5-2-11(3-6-13)10-18-14(17(21)22)8-12-4-7-15(19)16(20)9-12/h2-7,9,14,18-20H,8,10H2,1H3,(H,21,22) INCHIAUX=MVEISIJWWYQTCT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350722 SCANS=7695 56.831631 205954.796875 75.235764 222284.921875 77.777863 225151.984375 78.047234 788862.8125 91.054817 420307.5625 92.553902 1103732.375 95.049309 351075.09375 117.882843 252936.921875 121.025803 309245.03125 121.046806 1684267.625 121.050797 1050296.0 121.064987 250022912.0 121.083061 1706081.625 121.088226 611848.75 160.890198 277422.9375 187.118118 273213.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016350723 PEPMASS=340.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO5/c1-23-13-5-2-11(3-6-13)10-18-14(17(21)22)8-12-4-7-15(19)16(20)9-12/h2-7,9,14,18-20H,8,10H2,1H3,(H,21,22) INCHIAUX=MVEISIJWWYQTCT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350723 SCANS=7696 57.617489 21221.914062 67.700844 19711.474609 75.889961 19056.761719 78.047249 26299.15625 87.132874 18355.142578 92.552223 24803.9375 97.591003 19064.509766 100.966797 18480.746094 121.064987 4556658.5 131.010712 104050.476562 131.230942 18833.783203 174.052673 260969.0 192.063187 60719.976562 221.485153 20981.171875 232.059647 23158.230469 243.149658 21355.080078 308.090546 50950.953125 340.115021 2262380.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350724 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO3/c1-10(2)8-13(14(16)17)15-9-11-4-6-12(18-3)7-5-11/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17) INCHIAUX=RFRFADGZZXRIJT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350724 SCANS=7697 51.023949 150440.0625 51.684471 143858.78125 56.202621 113455.585938 58.199139 107885.171875 76.362747 147953.703125 77.039581 198755.890625 78.047249 467501.96875 91.054413 231070.09375 92.551224 322685.0 94.904167 150989.234375 95.049507 171408.046875 121.025917 215806.4375 121.046837 1009000.0625 121.050903 866556.0 121.064987 158434048.0 121.079498 946745.8125 121.083153 1149736.0 121.088097 362621.53125 121.099243 205955.65625 252.162216 648548.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350725 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CC(C)C)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO3/c1-10(2)8-13(14(16)17)15-9-11-4-6-12(18-3)7-5-11/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17) INCHIAUX=RFRFADGZZXRIJT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350725 SCANS=7698 52.031891 381636.625 77.039253 283290.65625 78.047234 883675.625 80.919502 242552.28125 87.942337 265984.40625 91.054703 845726.3125 92.549248 1005713.4375 92.555649 413342.0 95.049637 557086.4375 106.041191 371994.3125 121.026604 527470.3125 121.036339 465576.03125 121.041496 1027898.75 121.046837 2656049.75 121.050453 1897672.5 121.064941 403735680.0 121.079422 2331759.0 121.083267 2824389.5 121.08802 834306.5625 121.098747 565960.75 121.708633 291743.8125 140.037704 699267.125 215.278137 256508.625 252.161896 2543896.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350726 PEPMASS=260.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C11H17NO4S/c1-12(7-8-17(13,14)15)9-10-3-5-11(16-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,13,14,15) INCHIAUX=DWSDIPLRKCPAMJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350726 SCANS=7699 50.199181 342769.9375 52.031719 388058.4375 71.992607 335000.4375 78.047211 555200.0625 91.054871 389352.0625 92.553436 2467516.5 98.100166 396089.625 121.046692 2501804.75 121.050987 1204865.625 121.06501 324524640.0 121.082932 2118850.5 121.088242 818660.4375 125.386124 420187.65625 131.837448 390964.03125 153.921829 524022.25 260.095703 736799.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016350727 PEPMASS=260.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C11H17NO4S/c1-12(7-8-17(13,14)15)9-10-3-5-11(16-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,13,14,15) INCHIAUX=DWSDIPLRKCPAMJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:2207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350727 SCANS=7700 92.547928 4457.314941 92.553017 8483.000977 121.064972 247606.140625 121.073914 8516.007812 122.06823 8404.541992 123.070717 3738.319092 132.750854 3654.5896 191.976852 6685.79541 216.194565 4405.717285 260.128845 5221.584961 260.164185 4621.211426 260.220032 19176.474609 END IONS BEGIN IONS TITLE=CCMSLIB00016350728 PEPMASS=260.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C11H17NO4S/c1-12(7-8-17(13,14)15)9-10-3-5-11(16-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,13,14,15) INCHIAUX=DWSDIPLRKCPAMJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350728 SCANS=7701 54.012718 3640.024658 56.863739 3374.210205 63.325588 3513.489502 66.147499 3771.571289 78.046944 5711.241699 84.43338 3840.276123 91.05471 4795.69043 91.783463 4131.852051 92.548317 7422.400391 92.553658 10346.141602 105.070503 5904.040039 106.891998 4207.341309 121.036453 6430.773438 121.046913 17909.886719 121.050529 16840.925781 121.064957 3134270.25 121.079514 17021.845703 121.083153 23665.238281 121.088272 6964.694336 122.068268 381162.1875 122.081161 5955.175293 123.070892 204374.453125 138.102585 18693.208984 174.091614 8894.740234 175.098221 5328.846191 195.752563 4291.69043 232.143967 80393.226562 243.157471 9308.600586 260.139252 52389.050781 260.17569 117309.742188 260.222015 19178.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350729 PEPMASS=277.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN(C)CCS(=O)(=O)O)cc1 INCHI=InChI=1S/C11H17NO4S/c1-12(7-8-17(13,14)15)9-10-3-5-11(16-2)6-4-10/h3-6H,7-9H2,1-2H3,(H,13,14,15) INCHIAUX=DWSDIPLRKCPAMJ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350729 SCANS=7702 54.411251 27518.587891 78.047287 66873.101562 92.550613 308960.625 116.369347 30529.798828 121.046707 183089.71875 121.051086 105471.320312 121.06498 25884346.0 121.082916 172305.34375 121.088203 70290.710938 260.070801 30448.537109 260.094818 1533913.125 260.12265 53823.667969 END IONS BEGIN IONS TITLE=CCMSLIB00016350730 PEPMASS=282.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO5/c1-9(20-10(2)16)13(14(17)18)15-8-11-4-6-12(19-3)7-5-11/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t9-,13+/m1/s1 INCHIAUX=WQYVPYPCMVZDPE-RNCFNFMXSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350730 SCANS=7703 53.198769 57108.222656 57.352489 47914.140625 66.527451 52275.367188 78.047043 111781.359375 91.05484 220700.59375 92.550926 170432.984375 95.049591 95897.664062 121.031242 78797.085938 121.046822 439127.28125 121.050659 296107.15625 121.064987 66628340.0 121.07946 383213.875 121.083282 446969.15625 121.08812 188320.890625 122.068298 12938352.0 130.064377 68584.992188 139.391068 62216.4375 144.081116 248056.65625 145.083771 198953.90625 147.07988 188049.59375 148.083984 184572.953125 155.144577 68424.984375 156.08078 314436.96875 157.08403 304557.8125 229.713104 71076.390625 250.11821 157379.25 264.138824 152967.296875 265.118134 99662.242188 265.141449 7758371.0 282.077881 132908.8125 282.169128 138971.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350731 PEPMASS=282.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO5/c1-9(20-10(2)16)13(14(17)18)15-8-11-4-6-12(19-3)7-5-11/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t9-,13+/m1/s1 INCHIAUX=WQYVPYPCMVZDPE-RNCFNFMXSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350731 SCANS=7704 54.045021 3421.729248 61.12236 4023.391113 65.039391 3892.780762 72.84127 4087.714111 78.046967 8671.035156 85.339256 4358.979492 91.054703 9416.038086 92.549179 9767.895508 92.554199 8832.453125 95.049599 9813.407227 98.348328 5003.335449 105.070107 5932.73291 111.71022 3928.491943 121.046661 25919.675781 121.050949 11781.604492 121.064957 3475786.25 121.082909 23513.371094 122.068283 170855.46875 123.070473 5173.894531 135.080383 409973.40625 139.716949 4232.8125 140.037964 8705.637695 148.084625 4676.3125 152.037567 66250.117188 153.430389 5879.283691 173.079361 5371.300293 250.045349 4764.638672 250.147003 17917.285156 265.141357 85469.179688 282.139191 45492.367188 282.172882 34623.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016350732 PEPMASS=282.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO5/c1-9(20-10(2)16)13(14(17)18)15-8-11-4-6-12(19-3)7-5-11/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t9-,13+/m1/s1 INCHIAUX=WQYVPYPCMVZDPE-RNCFNFMXSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:2201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350732 SCANS=7705 50.79705 3149.001465 71.325188 3705.807617 78.067039 4290.496094 92.548607 3995.115967 92.553307 5672.744141 94.196693 3513.053467 121.06498 93188.992188 122.068359 35275.160156 130.010818 3919.862793 134.009155 3748.054688 163.556458 3752.821045 169.064682 4100.295898 170.174072 4666.976562 247.158005 4258.007324 249.701736 4200.722656 265.141724 23573.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016350733 PEPMASS=304.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)cc1 INCHI=InChI=1S/C14H19NO5/c1-9(20-10(2)16)13(14(17)18)15-8-11-4-6-12(19-3)7-5-11/h4-7,9,13,15H,8H2,1-3H3,(H,17,18)/t9-,13+/m1/s1 INCHIAUX=WQYVPYPCMVZDPE-RNCFNFMXSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350733 SCANS=7706 51.873798 3586.32373 59.966 3996.720947 78.047234 4272.522461 83.940971 4446.017578 86.761414 4031.043213 92.553741 24332.810547 103.665947 4770.64502 104.820374 3847.553223 105.070007 7426.67627 119.781822 4312.163574 121.064972 1490524.875 121.083031 7436.728027 122.068703 11978.083008 139.952011 6503.761719 140.143234 7064.183105 144.080933 48185.992188 146.096664 9235.232422 161.092133 16482.990234 166.047211 13004.37207 168.605911 4961.275391 180.063446 6205.916016 186.148224 8225.251953 188.105362 8504.959961 200.103409 5287.84375 218.114746 73496.773438 218.857758 4700.599121 242.077881 10753.694336 242.115021 159097.828125 244.094254 135311.09375 267.19165 4514.732422 286.104614 751148.5 304.058807 72899.273438 304.114441 30133.652344 304.166107 32629.529297 304.229492 7922.114746 304.298248 22420.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016350734 PEPMASS=340.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H21NO7/c1-23-12-4-2-11(3-5-12)10-17-13(16(21)22)8-9-24-15(20)7-6-14(18)19/h2-5,13,17H,6-10H2,1H3,(H,18,19)(H,21,22)/t13-/m0/s1 INCHIAUX=PJQOALNYNNOGCZ-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350734 SCANS=7707 51.637211 4096.296875 56.480671 3787.479736 59.632549 4723.312988 62.98254 4857.54834 74.956963 4414.414551 77.291443 4372.724609 78.047173 12866.617188 90.252586 4670.586914 91.054573 11702.326172 91.550301 4390.88623 92.550301 17998.482422 92.555893 7972.709473 105.070213 85615.085938 121.046791 27697.408203 121.050491 16535.841797 121.064987 3857379.75 121.07946 21218.541016 121.083313 27851.773438 121.088211 9035.021484 122.068092 12692.878906 122.096573 100540.585938 201.285141 4814.140625 231.649796 5127.335449 242.153549 8434.055664 269.941162 5786.404297 281.00943 5217.944336 281.041901 4553.291992 299.051727 16900.443359 338.249176 4879.915527 340.136505 8208.43457 END IONS BEGIN IONS TITLE=CCMSLIB00016350735 PEPMASS=340.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H21NO7/c1-23-12-4-2-11(3-5-12)10-17-13(16(21)22)8-9-24-15(20)7-6-14(18)19/h2-5,13,17H,6-10H2,1H3,(H,18,19)(H,21,22)/t13-/m0/s1 INCHIAUX=PJQOALNYNNOGCZ-ZDUSSCGKSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350735 SCANS=7708 58.152538 66574.648438 77.039009 73340.132812 78.047272 141004.515625 79.937737 60349.046875 85.23748 63582.492188 92.552849 226340.890625 106.450233 75872.726562 121.0467 388116.65625 121.051041 170811.765625 121.064949 50787972.0 121.082962 324542.1875 121.088181 126985.195312 176.115997 68604.875 215.102341 61985.277344 245.248566 60066.328125 340.140503 77879.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016350736 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19NO/c1-18-16-9-7-15(8-10-16)13-17-12-11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3 INCHIAUX=ONSSOYCKZSYAQS-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350736 SCANS=7709 51.024139 1686733.875 53.556911 1253289.25 55.47266 1157956.25 67.908867 1295950.125 78.047142 4204556.0 91.054604 1895557.25 92.550743 3435920.25 92.834068 1422253.25 106.041489 1651263.375 121.036461 2311563.75 121.046783 8239606.5 121.050636 7204051.5 121.064972 1357711872.0 121.079559 7447829.5 121.083138 10939201.0 151.855347 1549513.375 157.167816 1389539.375 167.726929 1357239.0 242.153809 4313516.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350737 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19NO/c1-18-16-9-7-15(8-10-16)13-17-12-11-14-5-3-2-4-6-14/h2-10,17H,11-13H2,1H3 INCHIAUX=ONSSOYCKZSYAQS-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350737 SCANS=7710 51.486252 87112.796875 56.05357 93185.46875 60.88327 105981.71875 62.54393 97384.148438 78.046989 222009.453125 84.325607 119160.007812 86.368721 97649.945312 89.560318 113830.257812 92.553162 420707.0625 121.031029 134507.328125 121.04184 232516.828125 121.046761 601784.9375 121.050949 294164.46875 121.064972 82405152.0 121.082893 479902.71875 121.659866 94530.875 203.338226 112366.5625 208.210358 119020.125 238.960876 103040.578125 242.152832 279516.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350738 PEPMASS=297.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C18H20N2O2/c1-22-16-5-2-13(3-6-16)11-19-9-8-14-12-20-18-7-4-15(21)10-17(14)18/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=TWBUXHXMLYBHEQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350738 SCANS=7711 56.5326 8589.660156 78.047157 12670.943359 84.19059 9274.06543 88.860481 7992.618164 91.054543 18794.455078 92.55014 61055.324219 92.556282 19855.460938 93.269112 8289.953125 95.396332 9531.170898 101.261658 9000.022461 121.046623 45991.148438 121.051003 25431.734375 121.064941 6298007.5 121.082817 41153.917969 145.064255 9935.577148 146.060226 47995.777344 147.080093 64773.246094 154.466736 9909.602539 160.075409 113965.234375 172.07547 229168.984375 175.086548 23271.570312 251.839706 9844.504883 253.104111 11788.072266 254.107544 59644.039062 265.109589 28531.773438 267.12085 19583.892578 268.123749 120710.460938 280.132904 1933846.625 297.157501 37435.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016350739 PEPMASS=297.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]c3ccc(O)cc23)cc1 INCHI=InChI=1S/C18H20N2O2/c1-22-16-5-2-13(3-6-16)11-19-9-8-14-12-20-18-7-4-15(21)10-17(14)18/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=TWBUXHXMLYBHEQ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350739 SCANS=7712 51.02412 14387.094727 52.031769 16718.453125 53.358089 8186.36377 64.453506 7373.84375 67.859612 10011.289062 77.039627 21847.880859 78.046791 50368.632812 90.046669 9406.408203 91.054649 57704.675781 92.552612 15605.602539 93.070511 10946.853516 95.049294 13040.617188 106.041687 14087.819336 109.065048 14445.05957 121.025993 15463.801758 121.036324 22337.134766 121.046562 125304.867188 121.050591 57448.957031 121.06498 19036790.0 121.079277 145132.40625 121.082947 146106.4375 121.093201 26738.845703 121.099113 22467.703125 122.060257 10651.514648 122.068207 37666.257812 122.082458 9782.425781 124.086853 11892.800781 131.048706 11425.158203 135.080109 18393.222656 136.083542 12264.046875 136.825943 8600.693359 145.064606 44206.472656 146.059921 141155.046875 147.080353 276196.09375 148.075195 11843.099609 158.059723 10990.390625 159.067627 19078.097656 160.075546 365193.375 172.059937 17127.972656 172.0755 774100.1875 172.090683 21674.839844 174.09079 25569.787109 175.08638 49029.367188 189.10257 51564.574219 233.083023 11721.206055 248.106796 38285.75 249.114258 26606.390625 250.08609 19193.341797 252.103104 10686.755859 264.101227 34458.144531 265.10907 104109.585938 268.131958 12883.3125 278.622742 9925.948242 280.132965 5147866.5 280.197388 35775.617188 297.158936 123104.507812 297.272034 78318.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016350740 PEPMASS=246.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCS(=O)(=O)O)cc1 INCHI=InChI=1S/C10H15NO4S/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H,12,13,14) INCHIAUX=AYTRHBSMOPVTHD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350740 SCANS=7713 51.023979 15869.530273 54.438969 14816.955078 65.039619 16257.858398 78.047401 37671.199219 83.107239 16475.953125 90.046288 17316.505859 91.054573 43614.984375 92.548317 51004.644531 92.554916 71147.0625 95.049927 32116.333984 106.041924 40732.503906 111.003906 18982.361328 113.238228 18489.53125 120.254593 20154.884766 121.046806 129485.976562 121.050819 103555.382812 121.064957 18452724.0 121.079498 97921.992188 121.083168 123918.34375 124.087334 71712.476562 135.080383 1215460.375 138.702988 17637.302734 160.97142 20786.376953 165.788467 18499.839844 175.09758 67925.851562 214.132065 25531.121094 246.133835 32803.113281 246.159546 819113.625 267.713898 21389.591797 END IONS BEGIN IONS TITLE=CCMSLIB00016350741 PEPMASS=268.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCS(=O)(=O)O)cc1 INCHI=InChI=1S/C10H15NO4S/c1-15-10-4-2-9(3-5-10)8-11-6-7-16(12,13)14/h2-5,11H,6-8H2,1H3,(H,12,13,14) INCHIAUX=AYTRHBSMOPVTHD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350741 SCANS=7714 54.28846 16224.428711 63.445229 18453.125 74.943062 17892.759766 87.013939 20651.162109 90.977303 133218.75 92.552353 85697.828125 100.568779 16867.570312 105.754402 21084.771484 114.025703 19779.332031 116.832481 18997.664062 121.064987 7528114.5 121.082947 63054.660156 145.988235 83158.40625 148.034668 34854.046875 158.964264 57505.0625 182.681351 19759.919922 183.110641 21063.775391 191.485947 20474.777344 202.824661 21829.021484 222.448029 22025.154297 268.061035 514214.34375 268.141449 118470.679688 270.664948 24810.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016350742 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3 INCHIAUX=MBINHSDRJFYMHA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350742 SCANS=7715 50.000351 155499.0625 51.023811 158665.328125 78.047409 219662.65625 78.921463 168864.609375 87.571869 191754.625 91.054878 454153.90625 92.548508 353870.875 92.554512 493948.15625 121.047058 700501.125 121.050873 784046.1875 121.064957 121615016.0 121.083061 721087.1875 129.07074 221861.828125 130.064911 506115.5 144.080811 1616177.25 147.080307 1543690.25 156.080704 3220537.5 159.092957 295717.59375 166.214798 201304.671875 232.111816 393717.0625 249.114487 622996.9375 250.459991 222196.375 264.138031 31701414.0 281.164062 674953.375 288.389404 225881.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016350743 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3 INCHIAUX=MBINHSDRJFYMHA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350743 SCANS=7716 56.546761 155061.984375 58.5144 152185.046875 73.92627 150192.15625 78.825111 163648.859375 85.693657 199715.21875 89.52092 161607.890625 92.552917 460842.59375 109.463493 180582.859375 121.064957 66845924.0 121.082916 479827.65625 144.080658 941745.8125 147.080002 869314.125 156.080276 1361007.0 183.16655 210291.828125 193.22374 184404.734375 249.11412 305549.4375 264.138031 16429574.0 281.164185 486091.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016350744 PEPMASS=281.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2O/c1-21-16-8-6-14(7-9-16)12-19-11-10-15-13-20-18-5-3-2-4-17(15)18/h2-9,13,19-20H,10-12H2,1H3 INCHIAUX=MBINHSDRJFYMHA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:5233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350744 SCANS=7717 57.499821 5338.347168 59.51543 5166.117676 63.280769 5837.290527 63.416512 6127.26709 80.057426 6605.227051 92.553749 29198.255859 121.055809 16692.408203 121.064957 998212.5625 125.604019 7178.574219 144.080963 11186.731445 147.080124 10846.234375 149.0233 10956.244141 150.026993 16494.34375 151.02829 18583.572266 156.080872 29287.769531 249.115097 12634.826172 264.137695 60564.007812 281.295471 10650.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016350745 PEPMASS=258.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccc(O)cc2)cc1 INCHI=InChI=1S/C16H19NO2/c1-19-16-8-4-14(5-9-16)12-17-11-10-13-2-6-15(18)7-3-13/h2-9,17-18H,10-12H2,1H3 INCHIAUX=ANFHMVLDNVIVSV-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350745 SCANS=7718 55.596561 29103.089844 55.646141 29369.025391 57.857971 30262.095703 60.08115 32210.322266 65.541183 37424.824219 78.047241 73245.15625 89.441727 36223.640625 91.054688 48159.160156 92.549744 149059.5625 95.049454 39621.574219 105.070396 55466.628906 121.046791 219694.890625 121.050873 153860.625 121.06498 31718138.0 121.083191 226299.640625 121.087936 67454.585938 122.067802 45707.90625 122.09668 78338.734375 130.801849 34121.886719 258.15036 138418.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350746 PEPMASS=258.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCc2ccc(O)cc2)cc1 INCHI=InChI=1S/C16H19NO2/c1-19-16-8-4-14(5-9-16)12-17-11-10-13-2-6-15(18)7-3-13/h2-9,17-18H,10-12H2,1H3 INCHIAUX=ANFHMVLDNVIVSV-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch2_P2_A9.mzML:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350746 SCANS=7719 50.016109 243559.171875 63.41444 179418.015625 67.756721 191011.984375 67.852043 206486.8125 68.442001 202916.9375 70.617142 281331.78125 77.039589 237030.1875 78.047241 1063602.625 90.04052 205056.65625 90.046471 338318.8125 91.054626 736761.9375 92.025818 235765.65625 92.552719 1211540.375 95.049393 426843.8125 121.027077 368815.21875 121.030693 246259.75 121.036453 517140.625 121.041473 801537.9375 121.046761 2708675.5 121.050903 1885561.5 121.064987 405203392.0 121.079483 2461092.0 121.083214 2893088.0 121.088226 1082584.0 121.09848 436757.53125 121.105003 331521.40625 162.836456 264305.65625 168.08429 288289.96875 176.991791 250950.265625 195.450363 286377.5 211.954315 261623.015625 258.148804 1686455.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350747 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(C)(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-4-5(6(10)11)9-8(2,3)7(12)13/h5,9H,4H2,1-3H3,(H,10,11)(H,12,13) INCHIAUX=WEGMWJBHLWLJPV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350747 SCANS=7720 58.06601 2058.346191 63.906891 1419.71582 69.94635 1550.796021 75.026947 7197.934082 77.361053 1654.527832 84.076202 1578.734619 92.552109 1629.032104 96.926903 1520.302246 98.090492 2667.166992 98.096863 41542.667969 116.106949 5691.912598 144.101852 144452.078125 144.992371 2071.367676 145.032196 3834.485352 149.018692 5221.224121 188.091797 2652.905029 190.051041 9576.264648 190.067993 1925.951904 190.088745 3239.463867 190.107208 13255.117188 190.123535 3306.027832 190.162033 3411.667969 END IONS BEGIN IONS TITLE=CCMSLIB00016350748 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-5(6(8)9)7-3-4-10/h5,7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=OCKZKNCPQCRNHK-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350748 SCANS=7721 58.06596 206773.9375 58.657082 1958.341675 61.011452 153256.1875 75.026871 7831.077637 78.903687 2276.012207 92.547997 2825.838867 92.553368 7851.367676 100.075798 4913.930664 101.042297 3868.315186 104.063599 5650.108887 104.070877 275533.0 118.068619 56719.914062 120.10231 4832.06543 126.102707 4487.875977 137.123367 3027.408447 147.040665 2845.583984 153.001572 2815.269775 164.06012 6418.397949 164.073761 99229.28125 164.128052 67460.867188 164.141434 3244.549072 END IONS BEGIN IONS TITLE=CCMSLIB00016350749 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-5(6(8)9)7-3-4-10/h5,7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=OCKZKNCPQCRNHK-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350749 SCANS=7722 58.06171 2218.477783 58.06599 154173.765625 58.06863 2277.146484 61.01149 108322.992188 66.151299 1478.982422 66.15448 1400.885132 70.664192 1714.629395 75.026817 9896.803711 77.840279 1485.587036 79.964188 1602.240112 80.238853 1595.141602 84.081429 2449.963135 84.186981 1759.388916 92.550652 4515.21875 95.631371 1547.382812 101.042839 2468.380615 102.276497 1661.073486 104.070953 195361.875 109.076317 6707.351074 118.068642 51522.25 120.102386 4603.491211 126.102669 20046.386719 130.085281 1700.79895 132.101883 15254.798828 135.107803 5731.340332 137.123138 8102.311523 146.117432 2188.805664 147.040649 1841.296021 149.082397 1941.938721 164.073746 74899.921875 164.108551 3352.014404 164.128204 33532.324219 164.1418 2533.67334 END IONS BEGIN IONS TITLE=CCMSLIB00016350750 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCS)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-2-5(6(8)9)7-3-4-10/h5,7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=OCKZKNCPQCRNHK-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350750 SCANS=7723 50.653511 1267.283569 54.78894 1666.242676 56.050301 10363.563477 58.063042 4094.831299 58.065979 88657.148438 58.068329 1166.837646 61.011478 67770.539062 63.00724 6960.581543 70.066177 2029.85022 72.08149 36127.96875 72.923103 1641.986206 73.011703 1667.908203 73.084824 8317.90918 73.891907 1540.740234 74.081734 2297.972412 74.088127 4299.767578 75.007187 6928.181152 75.026917 4418.338379 75.074997 1952.130493 79.199654 1997.488892 84.081223 3703.319824 91.054947 1888.115967 98.09684 15915.951172 100.103493 3716.943848 102.055313 54188.75 104.06002 4225.497559 104.070908 125363.304688 105.070374 2301.355713 116.107193 261695.296875 117.073639 1599.504517 117.102753 3872.550537 117.110527 50006.273438 118.048759 7156.137207 118.068626 50468.136719 118.076874 3522.759521 118.112556 171660.640625 118.125252 3846.9729 130.086517 2271.11377 144.10199 2087.672607 146.106552 6977.499023 147.027069 6501.677734 149.082733 1957.314697 164.053741 8819.295898 164.073654 57390.832031 164.08606 5260.999512 164.117172 235262.375 164.153854 8315.364258 179.817093 2177.72998 END IONS BEGIN IONS TITLE=CCMSLIB00016350751 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-2-4(6(9)10)8-5(3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WEVRPTUUBIMMMB-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350751 SCANS=7724 56.343578 1311.971313 58.99572 7358.328125 70.066063 2077.911621 76.022057 2183.652832 83.342102 1775.338867 85.011276 13842.577148 86.990372 24003.707031 92.552879 7517.791992 97.076241 2213.869385 102.03756 51942.441406 104.070908 82429.398438 104.078011 2634.419434 105.000809 35149.652344 109.07618 2897.115234 113.926277 1873.473389 116.071243 1918.895264 130.031509 2304.058105 131.016037 25687.027344 146.117462 3630.117188 148.042465 238463.890625 151.972824 1869.358521 161.008667 2325.822266 162.05806 280607.34375 167.115585 2421.335693 172.718262 1887.997437 174.076569 3079.275391 208.063507 66012.898438 208.133514 4612.719727 208.15448 2953.95874 208.180313 20535.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016350752 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-2-4(6(9)10)8-5(3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12) INCHIAUX=WEVRPTUUBIMMMB-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350752 SCANS=7725 52.76712 2365.146729 54.012531 2249.964111 56.0504 15130.011719 56.052509 2669.055176 58.063141 5006.162109 58.065979 103976.765625 58.46312 2013.370117 58.995789 17777.03125 60.991581 7579.873535 73.011169 4368.887695 76.022133 4627.15918 84.96022 37447.972656 86.990448 57893.265625 88.986229 16783.287109 92.552437 7012.219238 99.026901 15654.385742 102.055321 53479.351562 102.970482 16032.948242 104.05954 7245.520508 104.0709 116379.859375 105.000801 68512.390625 106.996597 33434.875 107.004356 4936.091309 107.049408 7349.083496 114.037308 13860.148438 116.033257 64812.230469 116.053001 103688.070312 116.070778 3475.900879 120.980927 11532.138672 121.04937 2726.268799 125.986259 6420.153809 128.070572 4937.357422 134.06308 6376.546875 143.99675 42079.703125 144.027756 12857.761719 145.013763 4532.112793 145.031647 198481.546875 145.043472 3433.899414 146.650955 2311.579346 154.547714 2329.525879 160.042526 63367.742188 161.045837 9092.704102 162.008163 10720.923828 162.038223 436085.59375 162.058167 701974.0 163.022614 5939.533691 174.076218 4694.748535 190.033051 13798.477539 191.017609 7542.929688 208.04425 36085.574219 208.063614 104293.421875 208.133438 5045.071289 225.209518 2861.703613 END IONS BEGIN IONS TITLE=CCMSLIB00016350753 PEPMASS=327.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S2/c1-2-6(9(15)16)12-7(10(17)18)4-20-19-3-5(11)8(13)14/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5-,6?,7?/m0/s1 INCHIAUX=PFTCVZNEMXXEHG-VTSJMVTISA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350753 SCANS=7726 50.376469 1774.094849 52.083241 1873.346313 60.70071 1850.488525 68.023071 2116.476562 74.006622 2314.744385 74.024391 7194.631836 75.664413 2018.94873 86.729103 2632.054688 92.552856 3762.63208 104.070961 8438.097656 114.037483 7251.096191 114.59343 2098.160889 120.011887 10699.160156 122.026993 3761.249268 128.07074 20247.755859 151.983398 35326.167969 153.999649 3483.172363 160.028915 3817.538574 160.032196 2074.093018 160.042511 96739.109375 160.056839 4476.205566 160.06073 2484.911621 162.057953 3004.071045 174.076355 4738.65332 179.276047 2070.633789 187.618607 2342.474609 206.032684 2130.145508 206.047928 140489.453125 208.063461 11648.90918 281.062195 12274.163086 283.54306 2603.608643 327.067017 36489.351562 332.444855 2384.12915 END IONS BEGIN IONS TITLE=CCMSLIB00016350754 PEPMASS=327.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S2/c1-2-6(9(15)16)12-7(10(17)18)4-20-19-3-5(11)8(13)14/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5?,6?,7-/m0/s1 INCHIAUX=PFTCVZNEMXXEHG-AHXFUIDQSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350754 SCANS=7727 50.376469 1774.094849 52.083241 1873.346313 60.70071 1850.488525 68.023071 2116.476562 74.006622 2314.744385 74.024391 7194.631836 75.664413 2018.94873 86.729103 2632.054688 92.552856 3762.63208 104.070961 8438.097656 114.037483 7251.096191 114.59343 2098.160889 120.011887 10699.160156 122.026993 3761.249268 128.07074 20247.755859 151.983398 35326.167969 153.999649 3483.172363 160.028915 3817.538574 160.032196 2074.093018 160.042511 96739.109375 160.056839 4476.205566 160.06073 2484.911621 162.057953 3004.071045 174.076355 4738.65332 179.276047 2070.633789 187.618607 2342.474609 206.032684 2130.145508 206.047928 140489.453125 208.063461 11648.90918 281.062195 12274.163086 283.54306 2603.608643 327.067017 36489.351562 332.444855 2384.12915 END IONS BEGIN IONS TITLE=CCMSLIB00016350755 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-2-6(7(10)11)9-5-3-4-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=ZWXSJVZVSHELFO-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350755 SCANS=7728 50.284851 3710.986816 52.607121 3633.338379 54.24453 4001.396729 56.862011 4548.643066 58.06596 316068.75 58.068279 4664.84668 59.858471 3728.138184 60.448601 3509.878174 65.421806 4559.289062 69.822731 4526.818359 70.065964 15743.157227 70.84819 4392.237793 71.185608 5611.237305 72.02272 3976.359375 72.077423 12494.348633 72.081467 337602.78125 72.085678 6410.618652 80.046303 4667.587402 86.0019 4662.584473 88.076218 18109.59375 90.977097 16685.650391 92.550491 10423.339844 92.981407 16228.560547 98.096802 363901.125 103.553673 4465.963379 115.116753 6574.900391 115.123123 360659.8125 116.070763 73153.179688 116.107033 6133.541504 143.117538 30095.677734 144.078384 11953.529297 144.101746 1809205.5 161.128189 937970.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016350756 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-2-6(7(10)11)9-5-3-4-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=ZWXSJVZVSHELFO-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350756 SCANS=7729 56.050251 82990.921875 56.790359 43625.886719 57.058041 87940.9375 58.065948 788086.5625 59.061161 61915.195312 59.644379 49872.046875 60.081589 356521.0 70.246033 44261.355469 72.835442 46602.324219 73.076759 707582.9375 74.084587 450941.9375 75.092308 207748.5 77.347809 46912.773438 86.096733 64707.867188 89.060516 88246.53125 92.549088 64286.5 92.553726 92559.101562 105.066269 81095.429688 115.106216 164306.84375 115.123154 25360436.0 115.13974 128417.757812 115.28286 46907.171875 119.081497 248408.953125 130.34024 55476.429688 144.040894 380712.9375 161.066315 175503.4375 161.12825 3643789.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350757 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-2-6(7(10)11)9-5-3-4-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=ZWXSJVZVSHELFO-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350757 SCANS=7730 50.068081 42789.824219 52.486729 53964.980469 56.050289 141782.96875 57.250599 48224.015625 58.065971 807072.3125 58.677872 48905.320312 59.06105 80676.984375 60.0816 326554.40625 70.731888 54897.148438 73.072922 107515.546875 73.076691 1153993.875 74.084488 536973.5 75.092209 227518.40625 86.096992 73995.726562 89.060081 97384.46875 92.551224 83350.78125 101.774353 61468.253906 105.066452 72109.921875 113.190269 59515.214844 115.106773 136044.359375 115.110031 113373.640625 115.123131 26197000.0 115.139702 150845.046875 117.092941 53496.671875 119.081734 464101.3125 144.04068 964513.1875 157.225937 59592.3125 161.067276 449495.1875 161.12822 4098516.75 161.148682 170642.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016350758 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCCN=C(NC)NC)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O4/c1-4-8(10(17)18)16-9(11(19)20)6-5-7-15-12(13-2)14-3/h8-9,16H,4-7H2,1-3H3,(H,17,18)(H,19,20)(H2,13,14,15)/t8?,9-/m0/s1 INCHIAUX=ROPYMAREUMQJJU-GKAPJAKFSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350758 SCANS=7731 51.344318 24751.359375 53.97707 24018.443359 69.020393 22892.585938 70.065857 125871.703125 71.061043 90087.789062 85.68161 22814.3125 88.087463 665636.125 92.549423 28791.828125 92.554398 33739.425781 95.723541 30024.005859 97.076439 30590.119141 98.781471 27026.183594 104.936668 26499.326172 112.112282 368726.53125 113.071243 163984.3125 114.102577 69186.953125 115.110573 189295.328125 116.0709 95817.679688 128.107513 47030.550781 141.102173 66128.335938 142.133545 50401.964844 150.41069 28764.333984 154.133911 64439.671875 155.117767 321149.1875 156.088562 60692.363281 156.101776 2063126.5 156.114746 52703.359375 158.117355 262453.5625 158.128601 2568158.25 159.16008 132318.546875 186.123611 48284.414062 198.123093 48696.46875 199.1073 155012.609375 199.191284 109528.0 200.138504 104952.5 201.123184 104414.09375 202.107101 1129306.0 202.140839 184238.296875 203.150085 1169868.25 216.134171 40235.171875 226.118073 39386.546875 244.128754 466331.9375 245.196289 35835.757812 265.77713 26424.943359 289.186493 8681284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350759 PEPMASS=289.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C12H24N4O4/c1-4-9(11(19)20)16(3)12(14-2)15-7-5-6-8(13)10(17)18/h8-9H,4-7,13H2,1-3H3,(H,14,15)(H,17,18)(H,19,20)/t8-,9?/m0/s1 INCHIAUX=DDZSVBWVLQHOJL-IENPIDJESA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350759 SCANS=7732 51.344318 24751.359375 53.97707 24018.443359 69.020393 22892.585938 70.065857 125871.703125 71.061043 90087.789062 85.68161 22814.3125 88.087463 665636.125 92.549423 28791.828125 92.554398 33739.425781 95.723541 30024.005859 97.076439 30590.119141 98.781471 27026.183594 104.936668 26499.326172 112.112282 368726.53125 113.071243 163984.3125 114.102577 69186.953125 115.110573 189295.328125 116.0709 95817.679688 128.107513 47030.550781 141.102173 66128.335938 142.133545 50401.964844 150.41069 28764.333984 154.133911 64439.671875 155.117767 321149.1875 156.088562 60692.363281 156.101776 2063126.5 156.114746 52703.359375 158.117355 262453.5625 158.128601 2568158.25 159.16008 132318.546875 186.123611 48284.414062 198.123093 48696.46875 199.1073 155012.609375 199.191284 109528.0 200.138504 104952.5 201.123184 104414.09375 202.107101 1129306.0 202.140839 184238.296875 203.150085 1169868.25 216.134171 40235.171875 226.118073 39386.546875 244.128754 466331.9375 245.196289 35835.757812 265.77713 26424.943359 289.186493 8681284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350760 PEPMASS=337.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O7S/c1-2-6(10(16)17)13-7(11(18)19)3-4-9(15)14-8(5-22)12(20)21/h6-8,13,22H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6?,7-,8-/m0/s1 INCHIAUX=BVUWKISFXSQCLF-ALKRTJFJSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350760 SCANS=7733 58.065701 16531.0625 59.42585 12582.977539 70.609863 14627.782227 71.011414 10662.516602 76.022011 37231.085938 84.044952 295264.25 85.028732 23843.822266 86.990463 19378.277344 92.163193 12359.893555 92.553093 22687.978516 96.081123 92250.609375 102.055161 17051.1875 104.070969 141327.765625 105.000816 60176.511719 122.027077 280924.84375 123.365211 15305.738281 124.075813 326977.375 130.040421 28675.253906 130.04982 408229.84375 142.032043 408408.78125 142.086121 782701.625 142.097473 28718.595703 144.339493 12993.875977 162.057663 16238.500977 167.737183 18031.470703 170.026031 44849.160156 170.050583 45002.847656 170.080917 4867314.5 170.111084 34906.3125 172.043243 23531.271484 188.037369 992246.75 188.092285 66722.3125 198.075821 113782.007812 206.047409 19224.363281 216.032196 51286.472656 216.086136 219597.359375 234.042648 1548686.5 245.095718 87029.609375 273.091095 33134.402344 291.10025 1192006.375 337.105621 1185463.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350761 PEPMASS=359.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O7S/c1-2-6(10(16)17)13-7(11(18)19)3-4-9(15)14-8(5-22)12(20)21/h6-8,13,22H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t6?,7-,8-/m0/s1 INCHIAUX=BVUWKISFXSQCLF-ALKRTJFJSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350761 SCANS=7734 50.881401 1916.944214 58.72813 1966.589478 59.825829 1981.553711 67.172417 1855.140625 67.220993 1807.039551 83.73658 2343.887451 84.565514 2411.554932 84.942451 2281.555176 92.55307 4719.786133 144.008972 10604.333984 152.031891 18785.369141 152.081696 3403.182129 160.738907 2316.047607 192.063477 6426.500488 197.251892 2231.136475 217.482132 2247.52417 228.029175 3971.640869 238.068207 98078.585938 255.0392 5101.332031 256.024017 11871.388672 256.078278 8988.388672 273.051056 30031.302734 309.497559 2474.834717 313.082123 3775.643555 341.078247 3852.897949 359.087738 179058.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350762 PEPMASS=288.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO7/c1-2-5(10(17)18)11-6(3-12)8(15)9(16)7(14)4-13/h3,5-9,11,13-16H,2,4H2,1H3,(H,17,18)/t5?,6-,7+,8+,9+/m0/s1 INCHIAUX=NPZIGDUYLCLABJ-HTOGSTSBSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350762 SCANS=7735 64.158508 1956.974365 65.264763 2030.013916 65.381607 1726.180542 68.74868 1808.000854 92.552803 3335.409424 92.876198 1974.684082 113.02108 8604.071289 132.312958 2150.619385 136.073212 9703.695312 143.020035 4779.858398 143.031342 93316.273438 163.578369 1917.153442 168.062851 317983.09375 180.063873 3671.173828 192.062988 6470.646973 198.055817 4009.988525 198.073273 37640.578125 198.283493 2043.703491 203.076584 3251.932129 208.094437 11110.291992 226.104828 4752.662109 244.114868 3068.681885 270.094147 13250.642578 288.104736 358698.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016350763 PEPMASS=394.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H23N3O8S/c1-2-7(13(22)23)16-8(14(24)25)3-4-10(18)17-9(6-26)12(21)15-5-11(19)20/h7-9,16,26H,2-6H2,1H3,(H,15,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) INCHIAUX=HCPNBVSDPXWUEX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350763 SCANS=7736 51.048672 2301.705566 53.608021 1991.762085 56.88496 1931.68396 58.9958 3757.248779 64.193977 2360.337646 65.939537 2093.474121 67.254417 1962.502563 72.360153 2383.769043 76.018227 2126.262939 76.022247 57184.828125 76.039871 3067.031006 81.530922 2653.780273 84.044937 32441.681641 92.552032 3435.114014 96.081047 5649.272461 104.070847 4436.071289 112.038757 2652.571777 114.036888 2987.957764 116.016731 43385.953125 124.075974 15474.179688 130.050064 18892.648438 133.832779 2695.807617 142.032028 165282.6875 142.086166 38297.921875 144.011292 34862.074219 162.021713 141042.796875 170.026794 105485.929688 170.080948 532413.4375 172.043091 4403.148926 175.419083 2694.286377 179.048233 157796.21875 188.036942 7049.616699 188.052841 3285.601562 188.091324 10610.68457 198.07637 26889.589844 199.053345 26965.056641 216.031723 6226.095215 216.086395 82212.867188 219.07988 4007.847656 227.047775 18138.777344 227.083969 3089.966797 229.064606 4853.424316 245.05864 162181.46875 245.097015 8508.22168 273.053589 16747.509766 273.089569 23929.498047 291.064087 106417.78125 291.096313 3739.67334 298.725464 2656.081055 301.084351 2968.782715 319.067017 1942.631836 319.095123 86951.078125 330.112305 3742.989746 348.082611 5173.21875 348.12204 58994.003906 376.117584 5018.502441 394.127319 111294.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016350764 PEPMASS=394.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H23N3O8S/c1-2-7(13(22)23)16-8(14(24)25)3-4-10(18)17-9(6-26)12(21)15-5-11(19)20/h7-9,16,26H,2-6H2,1H3,(H,15,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) INCHIAUX=HCPNBVSDPXWUEX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350764 SCANS=7737 53.68708 1942.595581 76.022217 8530.430664 77.326263 1810.505371 84.044991 6218.512695 91.362488 2607.527344 92.549362 5481.012695 92.554443 2449.033447 95.069687 2443.188965 103.689827 2450.885986 110.868156 2124.515625 116.016541 5828.588867 130.049545 2708.978271 142.031998 30270.326172 142.086136 7831.041504 144.011307 4289.702148 162.021851 19866.929688 170.026505 14566.865234 170.080978 78631.796875 170.095779 3790.320068 178.217621 2465.46875 179.048065 17964.880859 195.122849 2832.577637 198.076614 3072.897949 199.053055 4350.541016 216.087189 16299.495117 227.048538 2511.194092 245.05838 26892.775391 245.095581 3383.722656 273.053406 4038.225586 273.090454 2915.181152 291.064758 14071.285156 319.096893 11352.338867 327.518951 2872.541504 348.120972 8153.270996 394.128174 21043.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016350765 PEPMASS=416.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H23N3O8S/c1-2-7(13(22)23)16-8(14(24)25)3-4-10(18)17-9(6-26)12(21)15-5-11(19)20/h7-9,16,26H,2-6H2,1H3,(H,15,21)(H,17,18)(H,19,20)(H,22,23)(H,24,25) INCHIAUX=HCPNBVSDPXWUEX-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350765 SCANS=7738 67.568977 2380.829834 69.622269 2389.993896 92.552994 5002.957031 152.031815 8915.621094 157.596848 2454.367188 176.013718 3936.925781 192.062744 9450.344727 201.03009 70839.695312 205.05864 6109.01709 209.053436 2827.397217 210.073517 3624.239502 219.074234 6735.870117 228.027786 2731.258789 230.716873 2757.343018 237.030136 4973.405762 238.068359 49216.164062 239.062241 3853.603516 251.062317 4793.62207 251.084427 3286.161377 255.041122 4038.383789 255.573761 2741.195312 256.025208 15641.931641 267.039581 4287.691895 273.051788 4228.12207 278.073944 4071.109619 279.058105 6628.144531 285.051147 70522.609375 286.082397 3532.657715 296.086609 3919.896729 312.061768 16764.347656 313.00885 3023.278809 313.04599 60046.992188 313.07251 1694.075317 326.114075 23328.328125 330.072479 177345.9375 341.077972 4745.654297 359.086853 17396.917969 370.101654 3011.189941 382.121857 4035.180176 398.099731 11687.21875 416.109222 476449.0 435.738953 3100.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016350766 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-2-5(7(10)11)9-6(3-4-14)8(12)13/h5-6,9,14H,2-4H2,1H3,(H,10,11)(H,12,13)/t5?,6-/m0/s1 INCHIAUX=NREALCBDEHKAQD-GDVGLLTNSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:3738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350766 SCANS=7739 56.05027 10500.962891 58.036949 3527.481934 58.065941 51769.175781 63.277851 3636.795898 67.322601 4080.548096 70.037117 4258.686035 71.27388 3683.220459 73.011322 27376.388672 79.436737 3921.71875 80.931259 3961.781006 84.081413 11456.753906 87.026703 11634.661133 89.042358 78633.375 90.037666 44240.898438 92.552063 6255.818359 96.081039 7069.061523 100.039551 11039.292969 102.055183 9207.113281 104.070824 34322.007812 107.049133 20657.587891 110.03933 4967.822266 113.041962 17050.943359 116.070862 14363.257812 116.088516 5111.877441 118.032448 5381.164062 130.048294 7545.852539 130.068405 705565.5 142.08609 75615.757812 148.078659 12487.417969 158.063187 101693.695312 159.047058 58479.472656 161.687943 3925.970215 162.34494 4224.134277 176.042053 13803.490234 176.048355 12920.641602 176.073715 2571201.75 176.098282 11879.114258 176.105865 17256.6875 204.069214 8878.069336 222.079041 344843.3125 222.12735 8524.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016350767 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-2-5(7(10)11)9-6(3-4-14)8(12)13/h5-6,9,14H,2-4H2,1H3,(H,10,11)(H,12,13)/t5?,6-/m0/s1 INCHIAUX=NREALCBDEHKAQD-GDVGLLTNSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350767 SCANS=7740 56.05024 87620.828125 58.06596 445056.25 73.011108 246276.140625 73.234734 46128.09375 83.772041 45212.328125 84.081123 78936.960938 89.042442 529109.9375 90.037727 329513.03125 92.551277 127128.171875 96.081177 70733.367188 98.452347 49431.375 100.039658 71474.539062 102.055077 109414.679688 104.070908 272443.21875 106.241257 46681.09375 113.042473 123027.46875 113.72789 55209.4375 116.070732 83539.414062 118.031982 72716.320312 118.893356 66841.875 130.068497 5629571.0 142.086273 638625.125 148.078186 126813.921875 150.506668 53504.539062 158.063354 1027756.4375 159.047241 524862.5 176.042282 124772.671875 176.073837 20847146.0 176.106018 175521.25 204.068985 116759.867188 206.252914 48521.519531 222.079208 3869460.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350768 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-2-7(10(16)17)13-8(11(18)19)3-4-20-5-6(12)9(14)15/h6-8,13H,2-5,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t6-,7?,8+/m1/s1 INCHIAUX=BHPAUMNNTLUJRO-QUFPSDLASA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350768 SCANS=7741 55.14286 1911.9823 80.13736 2294.875488 80.757019 2171.553223 88.022003 48615.804688 92.547852 2329.689209 92.553032 4903.246094 104.071091 3411.089355 128.070786 7123.68457 130.086502 4061.019043 134.026917 223107.328125 136.04277 1992.346069 174.075607 3376.4646 180.024597 2158.903076 188.167603 1968.077393 208.063797 9017.143555 215.083755 2055.683594 232.865128 2344.418701 247.574448 1941.297119 263.106201 7249.971191 309.111023 32431.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016350769 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-Ketobutyric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-2-7(10(16)17)13-8(11(18)19)5-20-4-3-6(12)9(14)15/h6-8,13H,2-5,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t6-,7?,8+/m0/s1 INCHIAUX=TXKAZLFLMLCLLQ-YPVSKDHRSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350769 SCANS=7742 55.14286 1911.9823 80.13736 2294.875488 80.757019 2171.553223 88.022003 48615.804688 92.547852 2329.689209 92.553032 4903.246094 104.071091 3411.089355 128.070786 7123.68457 130.086502 4061.019043 134.026917 223107.328125 136.04277 1992.346069 174.075607 3376.4646 180.024597 2158.903076 188.167603 1968.077393 208.063797 9017.143555 215.083755 2055.683594 232.865128 2344.418701 247.574448 1941.297119 263.106201 7249.971191 309.111023 32431.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016350770 PEPMASS=212.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O2/c1-3-9(10(14)15)13(2)5-4-8-6-11-7-12-8/h6-7,9H,3-5H2,1-2H3,(H,11,12)(H,14,15) INCHIAUX=SADLGVPREDLTBV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350770 SCANS=7743 50.864769 47811.589844 55.812561 61096.105469 60.595459 62910.191406 66.11731 60649.628906 67.48159 54861.328125 68.050247 89825.734375 73.100861 59558.617188 88.076157 74658.078125 92.549339 80656.804688 92.554092 88239.84375 97.076439 2027543.875 109.076279 8841562.0 109.171143 66064.335938 116.070923 267213.15625 126.102501 571360.5 147.14267 64307.917969 166.133682 35759504.0 166.162506 201179.53125 212.139069 16568559.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350771 PEPMASS=234.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O2/c1-3-9(10(14)15)13(2)5-4-8-6-11-7-12-8/h6-7,9H,3-5H2,1-2H3,(H,11,12)(H,14,15) INCHIAUX=SADLGVPREDLTBV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350771 SCANS=7744 52.355789 5054.062988 56.77652 4570.17627 58.52927 13134.612305 92.548187 6733.623047 92.553452 10388.236328 95.966759 4758.517578 102.152946 4815.43457 109.076523 17981.611328 119.058411 28881.144531 129.56778 5427.133301 131.058319 14997.112305 138.052307 57170.457031 148.059662 16322.821289 148.06546 11759.572266 148.08432 2478756.25 148.108612 16671.427734 150.808578 5445.450684 166.133789 61505.523438 188.102097 3937.758057 188.115509 273414.0 189.927567 5441.162598 206.126099 38234.710938 216.092606 8011.051758 216.110718 69837.257812 234.071411 34841.8125 234.120911 5593184.0 234.170242 34122.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350772 PEPMASS=256.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17N3O4/c1-3-8(10(15)16)13-9(11(17)18)4-7-5-12-6-14(7)2/h5-6,8-9,13H,3-4H2,1-2H3,(H,15,16)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=VFARZLJKRJPCHB-GKAPJAKFSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:2419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350772 SCANS=7745 64.031593 152936.59375 67.638496 113795.09375 92.550407 183811.4375 93.345238 192271.140625 95.060867 250576.15625 96.062363 321190.65625 96.068626 8923288.0 96.07341 114628.898438 97.076431 3816905.25 109.076286 4065409.75 110.071541 1849795.75 114.05513 154373.140625 114.32016 141219.09375 116.070709 277016.9375 124.08699 17173822.0 124.094353 250714.25 125.07106 1388366.875 125.094803 10982977.0 126.102623 2860666.0 141.065735 265333.65625 153.06575 2152025.25 160.060394 246919.921875 166.133621 1222143.625 169.084244 885801.1875 170.091919 1111372.375 185.568436 146019.421875 194.128616 631854.0625 195.111664 187689.734375 199.922424 142282.1875 210.124222 175577.953125 212.139114 2243227.75 256.128754 38271948.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350773 PEPMASS=178.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCSC)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-3-6(7(9)10)8-4-5-11-2/h6,8H,3-5H2,1-2H3,(H,9,10) INCHIAUX=WMKOWFLPKOQGLB-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350773 SCANS=7746 50.766529 60030.046875 51.76421 67908.523438 53.656368 58341.519531 58.995731 100391.125 65.71978 61026.484375 69.917053 64036.46875 72.081467 132054.359375 74.330612 67939.140625 75.026962 35736728.0 75.035713 231094.46875 79.430481 73763.710938 88.324562 74513.320312 92.547867 70312.28125 92.553017 241441.796875 100.681976 74161.234375 118.086563 344255.90625 122.02771 171474.671875 132.084457 242063.59375 155.971222 72457.679688 178.088959 761463.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350774 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCNC(C)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-3-9(10(14)15)12-7-5-4-6-11-8(2)13/h9,12H,3-7H2,1-2H3,(H,11,13)(H,14,15) INCHIAUX=QCZAIUOFHFQUHK-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350774 SCANS=7747 51.550732 1322.964233 57.11961 1540.29187 57.426239 1525.305054 72.044968 5918.154297 72.081528 13589.53418 75.026772 3816.09668 84.081383 1657.503784 89.152443 2126.958984 96.586487 1727.859497 100.11261 2229.916748 112.11216 10000.634766 114.083359 3739.547119 114.091553 94537.945312 114.127892 2389.174805 116.070427 3420.347412 116.877861 1751.80188 120.070557 12495.067383 129.060745 5015.194824 129.102417 2318.391357 130.063629 7682.897949 130.086288 1938.575684 139.122299 3283.606201 139.684235 1727.365845 144.136993 3220.020508 145.072281 1740.12561 157.132874 3604.673828 158.117432 9936.418945 164.281143 1968.745483 171.148972 198504.828125 175.142868 2332.148193 200.127014 11824.991211 217.107376 4593.211426 217.154266 113742.414062 217.189774 4971.178223 END IONS BEGIN IONS TITLE=CCMSLIB00016350775 PEPMASS=239.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCNC(C)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-3-9(10(14)15)12-7-5-4-6-11-8(2)13/h9,12H,3-7H2,1-2H3,(H,11,13)(H,14,15) INCHIAUX=QCZAIUOFHFQUHK-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350775 SCANS=7748 57.550961 7301.369141 59.497108 6610.624023 60.247688 6664.912598 66.490547 7286.805664 76.723129 7321.097168 83.32885 6634.081543 92.550552 21319.335938 111.180939 8437.629883 153.074493 15900.835938 153.09964 2717820.75 155.117981 8695.105469 155.165482 7383.245605 193.131256 74053.234375 198.072876 36486.59375 221.12532 59758.074219 239.136169 2555537.75 239.186874 55119.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016350776 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCO)C(=O)O INCHI=InChI=1S/C7H15NO3/c1-2-6(7(10)11)8-4-3-5-9/h6,8-9H,2-5H2,1H3,(H,10,11) INCHIAUX=KEQXLUJWHFUVFV-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350776 SCANS=7749 56.050301 268977.78125 58.066078 140669.734375 61.011421 111764.960938 63.098122 83523.867188 64.953056 79880.398438 70.065903 271099.8125 72.077423 156521.859375 72.08152 5025635.5 72.084511 88108.953125 72.085693 107877.523438 73.011574 124216.585938 88.076218 176744.03125 91.163597 89979.890625 92.551987 203973.828125 98.096817 2025764.25 102.055359 1196545.5 116.053497 152224.71875 116.071129 523430.5625 116.09024 374078.6875 116.107193 48374048.0 116.120819 236055.859375 116.124237 329608.65625 125.924179 100121.851562 140.467133 89750.734375 144.101746 918638.875 145.032211 222960.46875 162.059021 264323.78125 162.112289 21611252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350777 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-7(8(11)12)10-6-4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=YGGVONKNNQVFPR-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350777 SCANS=7750 56.050282 1879.445923 58.063599 1341.602539 58.065979 17149.027344 60.081409 3540.369385 70.29274 1476.724976 72.081451 2330.544434 73.011292 3001.040527 73.072899 2848.537598 73.076714 30554.492188 74.065063 1529.093628 74.084557 13023.467773 75.027039 8415.394531 75.092331 10611.956055 81.513687 1586.466919 83.372238 1695.459229 86.09613 1489.437744 86.224403 1522.07373 89.059929 2018.777466 92.549339 3626.103027 98.096802 2688.558594 101.042351 11707.59082 101.100952 2892.676514 101.107674 77430.648438 101.112923 1223.091187 103.075668 15422.879883 106.367996 1552.98877 115.123154 553738.25 115.139702 3836.961182 116.107117 6084.060547 130.106659 2434.738037 130.122665 8295.623047 133.096939 15944.444336 134.098175 3596.235352 143.154327 1949.84436 143.956772 1791.333862 146.084351 2022.257935 146.096283 78284.085938 175.144257 143386.796875 175.189346 27146.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016350778 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-7(8(11)12)10-6-4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=YGGVONKNNQVFPR-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350778 SCANS=7751 54.224529 35425.28125 55.009998 31839.441406 55.055111 67498.71875 56.050369 169784.078125 57.07077 423499.59375 57.551491 42168.039062 58.06609 56736.601562 58.768471 40863.117188 59.061249 112241.695312 61.031269 32311.939453 67.281647 31166.359375 72.077843 34011.472656 72.081497 979102.625 73.076736 9201233.0 73.08522 57146.40625 74.097183 147997.015625 87.092209 193267.703125 88.099937 317003.03125 89.060226 49056.746094 89.107803 234533.3125 92.549652 43228.292969 117.161484 45173.527344 119.081657 5846097.0 129.138626 17142954.0 129.158463 127479.226562 175.143906 8392217.0 179.894684 40814.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016350779 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketobutyric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(NCCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-7(8(11)12)10-6-4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=YGGVONKNNQVFPR-UHFFFAOYSA-N PUBMED=alpha-Ketobutyricacid_Amine_batch5_P5_E5.mzML:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350779 SCANS=7752 52.941212 14688.692383 54.554272 13438.626953 55.055031 39740.097656 55.508018 15811.452148 56.050339 75629.257812 57.070721 173843.65625 58.066071 21889.013672 59.06118 59765.785156 65.017632 13645.353516 72.08152 400749.03125 73.068207 23067.144531 73.076729 3808788.25 74.097076 64616.667969 80.462303 14899.972656 87.092247 57610.386719 88.100029 114366.84375 89.060387 20543.4375 89.107857 62182.242188 92.553833 21882.400391 100.751556 15952.206055 119.081673 2439567.25 124.46019 17967.498047 129.138611 7022209.0 175.143906 3626965.0 180.938004 15740.061523 END IONS BEGIN IONS TITLE=CCMSLIB00016350780 PEPMASS=328.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCC(=O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H21NO7/c1-22-11-6-9(7-12(23-2)14(11)19)8-16-10(15(20)21)4-3-5-13(17)18/h6-7,10,16,19H,3-5,8H2,1-2H3,(H,17,18)(H,20,21) INCHIAUX=AOMJYHMJYICOPD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350780 SCANS=7753 53.194592 2078.342529 55.01889 3059.520264 56.050461 4940.094727 78.04731 4451.009277 89.190147 2763.921387 92.549438 11619.05957 92.555618 4208.087891 98.06044 187914.59375 98.066948 6255.89209 116.070808 261938.46875 122.036369 3131.675537 123.043823 16616.714844 124.052109 5967.15332 137.060257 3520.633789 144.065445 479401.25 145.049423 9104.236328 151.038483 3486.963867 152.046875 11498.759766 158.677231 2962.168701 162.047791 12042.806641 162.053452 7965.828613 162.075928 1684627.875 162.103882 11782.253906 162.111725 5093.27832 166.032928 3632.214355 167.015793 4433.446289 167.040619 26456.890625 167.07016 4190096.0 167.092911 22265.267578 167.099731 27248.917969 167.132828 6136.766113 168.042053 3686.349365 170.963409 3633.283936 184.701782 3273.67749 192.02504 3295.117432 236.37291 2974.413818 251.631729 3412.913086 269.30481 4010.787598 328.341522 4543.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016350781 PEPMASS=334.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2cc(OC)c(O)c(OC)c2)ccc1O INCHI=InChI=1S/C18H23NO5/c1-22-15-8-12(4-5-14(15)20)6-7-19-11-13-9-16(23-2)18(21)17(10-13)24-3/h4-5,8-10,19-21H,6-7,11H2,1-3H3 INCHIAUX=SQAVTKAZWLOJEW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350781 SCANS=7754 51.02404 87180.617188 61.285851 86677.585938 64.032066 103602.601562 65.039597 133611.578125 66.022003 86507.40625 77.03949 127132.078125 78.047256 287143.84375 79.054749 94302.398438 82.467583 87692.21875 91.05468 575454.4375 92.552223 381752.65625 95.049652 290998.40625 104.98465 109114.273438 106.041412 221708.640625 119.049316 1037415.25 119.085548 300943.6875 122.036537 235510.734375 123.043808 995363.75 124.051941 460462.625 134.036575 122085.382812 136.050888 165796.203125 136.112228 338025.5625 137.059509 284804.625 151.041382 285041.21875 151.050186 473103.53125 151.05571 457488.3125 151.075226 73521784.0 151.100372 434695.375 152.046265 686509.125 163.562485 111938.25 167.007965 221026.015625 167.024414 242300.4375 167.032013 528742.5625 167.040833 1672156.625 167.047028 1585375.125 167.070145 220249328.0 167.093323 771779.875 167.09993 1291238.125 167.108322 511071.125 167.124313 245024.46875 168.1017 27192810.0 309.381866 95712.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016350782 PEPMASS=334.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2cc(OC)c(O)c(OC)c2)ccc1O INCHI=InChI=1S/C18H23NO5/c1-22-15-8-12(4-5-14(15)20)6-7-19-11-13-9-16(23-2)18(21)17(10-13)24-3/h4-5,8-10,19-21H,6-7,11H2,1-3H3 INCHIAUX=SQAVTKAZWLOJEW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350782 SCANS=7755 59.508511 196635.859375 69.638023 257016.203125 76.797371 270753.0 78.047379 424396.0625 91.054672 1227548.0 92.548492 960484.125 92.555008 941836.4375 95.049217 372848.4375 103.281319 205146.09375 104.351334 241017.765625 104.516373 229725.546875 117.47245 234042.59375 119.0495 1539323.25 122.037033 474493.5625 123.04393 2269695.25 124.051857 753529.25 133.334488 257874.28125 136.051666 252665.71875 137.059616 367038.90625 148.389236 289617.4375 151.041977 440845.8125 151.050858 568468.75 151.055832 623202.25 151.075226 126470992.0 151.100372 695058.1875 151.107605 387116.875 152.046265 1298362.125 167.015182 430143.625 167.032822 841193.0 167.040634 2765624.75 167.04689 2411877.25 167.07016 391591776.0 167.093185 1710727.0 167.099747 2249313.25 167.108383 938859.75 168.10173 47113136.0 197.109512 254427.078125 217.496216 265882.53125 223.042679 299301.34375 312.425018 266181.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016350783 PEPMASS=334.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2cc(OC)c(O)c(OC)c2)ccc1O INCHI=InChI=1S/C18H23NO5/c1-22-15-8-12(4-5-14(15)20)6-7-19-11-13-9-16(23-2)18(21)17(10-13)24-3/h4-5,8-10,19-21H,6-7,11H2,1-3H3 INCHIAUX=SQAVTKAZWLOJEW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:4641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350783 SCANS=7756 50.485359 1730.952881 56.38792 1988.252075 56.489109 1816.463501 63.17017 1958.217773 92.552269 3921.866455 95.049561 2266.506836 95.086189 2671.695312 105.070229 8053.325684 117.869263 1999.474976 119.04921 2848.892334 134.096191 14362.400391 147.064331 2255.352051 147.400116 2016.118652 148.111557 13292.883789 151.075165 64402.066406 167.070145 180751.9375 168.101105 2719.665771 191.142395 2340.846191 191.563263 2604.993896 218.190094 6940.364746 220.975403 2110.643066 232.20694 6256.146973 234.536163 3046.391602 258.920593 2898.473145 287.879089 2502.41626 316.268982 2031.584473 316.299255 101625.28125 334.310425 43066.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016350784 PEPMASS=361.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ccc(C(=O)NCC(=O)O)cc2)cc(OC)c1O INCHI=InChI=1S/C18H20N2O6/c1-25-14-7-11(8-15(26-2)17(14)23)9-19-13-5-3-12(4-6-13)18(24)20-10-16(21)22/h3-8,19,23H,9-10H2,1-2H3,(H,20,24)(H,21,22) INCHIAUX=CRANUWOCBCJPQD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1004 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350784 SCANS=7757 50.071991 29726.119141 56.2001 25231.027344 65.039627 35367.730469 71.525627 44336.058594 83.300659 26260.009766 90.132896 26130.566406 92.0494 57012.894531 92.552742 183521.203125 96.556572 27656.449219 101.663933 25690.259766 120.044601 15513210.0 120.062172 99712.539062 123.044312 77508.546875 167.041138 120642.5625 167.070221 20074622.0 167.099991 137409.625 167.116821 41128.105469 168.073303 42995.1875 195.076553 139919.015625 244.707153 28370.839844 284.872681 30414.6875 286.040955 149012.25 286.053986 88343.59375 286.107086 21398868.0 286.159546 127172.757812 286.173126 182335.578125 319.678375 35677.339844 361.135834 49632.226562 375.153198 35279.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350785 PEPMASS=378.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ccc(C(=O)NCC(=O)O)cc2)cc(OC)c1O INCHI=InChI=1S/C18H20N2O6/c1-25-14-7-11(8-15(26-2)17(14)23)9-19-13-5-3-12(4-6-13)18(24)20-10-16(21)22/h3-8,19,23H,9-10H2,1-2H3,(H,20,24)(H,21,22) INCHIAUX=CRANUWOCBCJPQD-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350785 SCANS=7758 52.568729 1818.436523 62.307209 1809.484131 65.056396 2137.364014 67.083794 2125.522949 69.808777 1981.470581 82.531082 2135.612549 92.55188 3706.256104 120.044449 42010.078125 121.355209 2320.385742 155.707642 2226.390137 156.394821 2139.034668 167.070267 31643.630859 173.560226 2976.362061 177.982834 2249.246338 195.076767 10533.361328 286.107758 16589.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016350786 PEPMASS=387.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C20H22N2O6/c1-27-17-5-11(6-18(28-2)19(17)24)9-21-16(20(25)26)7-12-10-22-15-4-3-13(23)8-14(12)15/h3-6,8,10,16,21-24H,7,9H2,1-2H3,(H,25,26)/t16-/m0/s1 INCHIAUX=NKSOEYFQYYXBRW-INIZCTEOSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350786 SCANS=7759 51.015621 19345.193359 92.549362 42643.929688 92.555672 18176.007812 93.704567 9589.410156 94.48217 9581.285156 101.648323 8382.663086 103.8741 8043.595703 106.041656 10056.950195 122.03598 11513.275391 123.044243 39752.390625 124.051529 14273.390625 130.968613 9472.870117 134.060013 50735.097656 146.059845 119596.523438 148.075546 38606.980469 151.038818 14304.938477 152.046188 29971.962891 158.059952 22440.259766 159.068024 16949.994141 160.075607 171511.28125 162.054779 842229.375 167.040497 39520.507812 167.07016 7647319.0 167.092896 44647.160156 167.099731 51334.710938 175.086304 121932.890625 186.055023 90209.234375 204.014832 12006.073242 204.065384 6890646.5 204.104996 44962.507812 216.065491 19831.091797 221.091827 2124312.0 226.688705 10061.313477 250.084686 14287.121094 278.080261 27322.917969 310.10495 24063.400391 324.12204 25606.826172 348.759094 9033.191406 370.128296 92820.820312 387.152679 13369.608398 END IONS BEGIN IONS TITLE=CCMSLIB00016350787 PEPMASS=409.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C20H22N2O6/c1-27-17-5-11(6-18(28-2)19(17)24)9-21-16(20(25)26)7-12-10-22-15-4-3-13(23)8-14(12)15/h3-6,8,10,16,21-24H,7,9H2,1-2H3,(H,25,26)/t16-/m0/s1 INCHIAUX=NKSOEYFQYYXBRW-INIZCTEOSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350787 SCANS=7760 65.084671 7435.75 71.979897 6525.490234 71.982697 71800.84375 79.509003 9443.316406 82.20356 9467.546875 82.455116 8104.619629 85.019089 83793.28125 86.015503 97790.15625 90.971771 13858.118164 90.977158 195647.8125 91.184883 7475.34668 91.22142 8492.675781 92.552856 37610.144531 96.006012 69409.03125 123.044167 16669.775391 158.963684 102656.734375 167.07016 3224575.5 189.017181 24831.300781 189.052063 3419737.5 190.059875 33519.28125 197.068909 18941.005859 198.052353 278844.6875 200.137283 10874.264648 206.078583 19737.197266 207.063156 45456.300781 207.956375 150320.5625 207.974335 13856.958008 216.033066 9779.956055 218.078857 39423.320312 220.992981 96000.820312 221.989517 98271.921875 226.047211 399491.46875 236.089523 37142.683594 243.073715 1733119.375 262.068237 157105.6875 280.080109 16390.912109 336.119659 39597.332031 347.136139 29192.130859 348.119781 47321.175781 364.114929 43703.457031 376.716949 9095.1875 391.12619 10903.123047 392.109741 39670.335938 409.136475 1354876.25 409.25119 10486.790039 409.31488 15670.270508 END IONS BEGIN IONS TITLE=CCMSLIB00016350788 PEPMASS=298.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H23NO5/c1-20-12-8-11(9-13(21-2)15(12)19)10-16-7-5-3-4-6-14(17)18/h8-9,16,19H,3-7,10H2,1-2H3,(H,17,18) INCHIAUX=JEXWQGWTODSYRY-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350788 SCANS=7761 51.72369 36671.410156 69.070572 306425.71875 78.047279 93216.1875 79.054863 147513.21875 87.127296 35234.109375 92.552559 73686.351562 96.081253 188040.046875 97.065231 202070.953125 100.324791 42348.589844 106.041527 75594.9375 109.065079 38921.746094 114.09156 4622156.5 114.099831 88954.398438 115.075623 652092.125 122.036453 71239.585938 123.043953 370108.78125 124.052116 115938.195312 131.118027 68134.328125 132.075134 82680.617188 132.081726 101709.273438 132.085876 131765.484375 132.101852 23401744.0 132.122192 166510.46875 137.060059 50604.019531 151.038589 43046.113281 152.047501 247181.234375 167.016159 72551.945312 167.040894 531576.3125 167.070145 85405432.0 167.093109 338865.46875 167.099945 598342.625 167.116638 109722.4375 167.132187 76358.820312 168.073563 77908.382812 229.927597 45833.066406 280.21759 143471.15625 298.163879 97959.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016350789 PEPMASS=298.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H23NO5/c1-20-12-8-11(9-13(21-2)15(12)19)10-16-7-5-3-4-6-14(17)18/h8-9,16,19H,3-7,10H2,1-2H3,(H,17,18) INCHIAUX=JEXWQGWTODSYRY-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350789 SCANS=7762 55.05529 13339.680664 63.96299 14392.316406 69.07061 79755.601562 69.466377 17383.183594 78.046944 25367.628906 79.054993 36840.3125 92.55233 110657.359375 96.0812 49759.84375 97.065224 79531.03125 106.041649 29438.228516 111.164398 15825.766602 114.083366 42253.625 114.091621 1658478.375 115.075577 234879.96875 122.03656 19423.818359 123.044121 126718.335938 124.05172 53273.707031 129.259186 19730.640625 132.101929 8858693.0 132.122208 54696.925781 150.29892 17876.886719 151.038086 23334.744141 152.046432 104807.898438 167.040619 211417.046875 167.070206 32375380.0 167.092941 172039.0625 167.099762 204790.671875 167.125076 27407.248047 185.384583 21699.478516 202.826736 20866.322266 298.163483 69236.5 307.037018 17067.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016350790 PEPMASS=298.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCC(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H23NO5/c1-20-12-8-11(9-13(21-2)15(12)19)10-16-7-5-3-4-6-14(17)18/h8-9,16,19H,3-7,10H2,1-2H3,(H,17,18) INCHIAUX=JEXWQGWTODSYRY-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350790 SCANS=7763 69.070633 151359.3125 69.374641 25520.828125 78.046959 31258.542969 78.352722 26385.837891 79.054802 89616.640625 92.550301 70710.359375 92.555443 25520.447266 96.081306 109374.734375 97.065193 104061.21875 102.196968 28308.951172 106.042107 48272.511719 114.091591 2800584.75 114.100151 50178.335938 115.07547 375836.5 119.866333 27858.078125 122.03656 44252.882812 123.044083 168055.5 124.052406 57248.429688 132.101898 15495844.0 132.122406 87133.390625 151.038696 40351.3125 152.046814 185152.9375 167.015854 57388.332031 167.040894 337108.5 167.07019 54281908.0 167.093094 229362.265625 167.099976 386657.1875 167.108185 142838.4375 167.132095 52716.921875 167.348755 32082.527344 168.120102 35533.90625 298.163696 125650.859375 315.505371 28487.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016350791 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC[C@H](NC(C)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C17H26N2O6/c1-11(20)19-13(17(22)23)6-4-5-7-18-10-12-8-14(24-2)16(21)15(9-12)25-3/h8-9,13,18,21H,4-7,10H2,1-3H3,(H,19,20)(H,22,23)/t13-/m0/s1 INCHIAUX=SAEUNGVVSURQSM-ZDUSSCGKSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350791 SCANS=7764 56.502441 21592.238281 60.782909 26069.351562 70.086479 20903.519531 84.081337 950563.8125 84.08551 16401.699219 86.096931 23541.677734 92.553017 41628.800781 101.107491 151497.328125 112.075348 39515.214844 123.044113 117629.492188 124.052597 32733.880859 125.381577 27431.777344 126.091347 364535.65625 128.10701 81693.453125 129.102203 3967452.75 130.076797 48307.1875 130.086227 712726.375 145.133392 635151.3125 147.112595 769849.75 152.046478 37448.089844 153.101913 398773.96875 154.086273 41679.46875 156.855881 26433.462891 167.040588 162233.90625 167.070084 26056498.0 167.092941 136307.703125 167.099762 164680.234375 167.124924 36224.519531 171.098389 51762.066406 171.112564 766576.1875 172.086044 13975.71582 172.096497 570557.125 172.110321 45332.855469 189.088379 85257.0625 189.123138 15688690.0 224.328308 26960.476562 327.658173 30150.435547 355.185883 107578.398438 355.257172 81923.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016350792 PEPMASS=377.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC[C@H](NC(C)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C17H26N2O6/c1-11(20)19-13(17(22)23)6-4-5-7-18-10-12-8-14(24-2)16(21)15(9-12)25-3/h8-9,13,18,21H,4-7,10H2,1-3H3,(H,19,20)(H,22,23)/t13-/m0/s1 INCHIAUX=SAEUNGVVSURQSM-ZDUSSCGKSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350792 SCANS=7765 52.36301 2262.553467 54.028591 2331.646973 92.553963 10702.967773 117.07019 4247.736328 120.044609 8023.944824 123.08947 3229.631592 151.084076 62840.722656 152.031799 51065.199219 167.070114 438035.4375 170.042236 33949.9375 189.0168 4244.233398 189.052032 727471.4375 207.061951 11895.351562 211.105042 444719.625 230.078857 4007.05127 240.136444 2965.186523 241.129684 4605.851562 296.242249 3039.238037 302.247284 49737.21875 318.094238 45751.773438 336.104706 74451.421875 377.168915 14343.585938 377.278961 4047.094971 END IONS BEGIN IONS TITLE=CCMSLIB00016350793 PEPMASS=302.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)Cc2ccccc2)cc(OC)c1O INCHI=InChI=1S/C18H23NO3/c1-13(9-14-7-5-4-6-8-14)19-12-15-10-16(21-2)18(20)17(11-15)22-3/h4-8,10-11,13,19-20H,9,12H2,1-3H3 INCHIAUX=KKVVUCYLLPZRRE-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350793 SCANS=7766 55.096729 26829.853516 78.047211 99222.6875 79.054939 42307.246094 81.32 30542.349609 83.728218 34065.40625 84.081543 250038.109375 85.084663 115014.796875 91.054703 2207140.0 92.550323 66005.546875 95.049728 42799.34375 106.041527 83773.867188 106.845139 32936.226562 119.085663 7612609.5 122.036438 80634.726562 123.043961 386982.0 123.052193 45678.789062 124.052094 137179.78125 130.086304 188383.40625 131.090118 75772.554688 134.036148 59655.339844 135.043274 36736.765625 136.111954 11263347.0 137.060425 65295.636719 151.038864 90984.828125 152.04657 279484.75 166.213776 42077.328125 167.007782 63225.410156 167.032089 172964.40625 167.040695 486499.4375 167.046951 481140.0625 167.070129 72137536.0 167.093307 285540.59375 167.099823 464025.0625 167.12439 73506.09375 181.086029 61492.222656 193.073776 48455.472656 196.205887 118989.328125 197.209335 403294.0625 215.220535 74991.890625 230.507355 32562.517578 242.210098 175412.40625 242.231766 210207.15625 260.241638 234741.96875 302.178406 66792.820312 302.251129 2563945.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350794 PEPMASS=302.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)Cc2ccccc2)cc(OC)c1O INCHI=InChI=1S/C18H23NO3/c1-13(9-14-7-5-4-6-8-14)19-12-15-10-16(21-2)18(20)17(11-15)22-3/h4-8,10-11,13,19-20H,9,12H2,1-3H3 INCHIAUX=KKVVUCYLLPZRRE-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350794 SCANS=7767 59.097069 1544.739868 59.378979 1797.77124 76.121178 2185.655029 79.828934 1839.846313 88.797997 2153.129395 91.054672 15559.543945 92.547829 3560.523926 92.554237 7596.132324 93.510269 2089.814209 94.135223 2076.500244 101.588333 2170.85498 119.085663 46103.429688 135.725952 2602.54126 136.075745 27422.447266 136.112 59811.40625 136.122391 4281.181152 145.132919 4043.998047 149.793259 2189.720459 167.040726 3501.024414 167.070129 558636.25 168.073914 8871.12207 193.073898 6009.731934 202.667816 2164.430176 285.11203 3451.859619 302.137756 3374.957031 302.192352 3419.096436 302.250366 10114.764648 302.282257 4749.049316 END IONS BEGIN IONS TITLE=CCMSLIB00016350795 PEPMASS=407.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C19H26N4O6/c1-23-11-21-10-13(23)8-14(19(26)27)22-17(24)4-5-20-9-12-6-15(28-2)18(25)16(7-12)29-3/h6-7,10-11,14,20,25H,4-5,8-9H2,1-3H3,(H,22,24)(H,26,27)/t14-/m0/s1 INCHIAUX=OZWDMHCBUBIGOG-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350795 SCANS=7768 53.941971 2769.729492 55.016769 6111.349121 55.019218 8904.989258 58.681252 2738.563965 60.056358 18722.652344 60.281429 5076.999512 62.08886 2894.042725 67.023697 3024.31543 82.053543 8205.429688 92.551666 4112.498535 100.409859 3109.365234 106.041367 4161.006348 109.076447 5864.876465 110.063766 4779.133301 110.071518 189481.84375 111.05542 5982.509277 121.03978 3609.832764 122.071388 54680.859375 123.04425 11028.485352 124.051849 4260.652832 132.258926 3532.459961 141.954926 3622.727539 145.133728 4625.875977 146.071457 7563.871094 151.039093 4418.618164 152.047089 7945.553711 152.081696 91820.132812 153.065491 31417.013672 154.061081 4429.069824 164.08168 284051.8125 167.032822 4593.752441 167.040573 13726.428711 167.070114 2413744.25 167.092896 11399.241211 167.09993 16432.269531 168.073914 4135.462891 170.092163 614113.0 180.076492 159830.765625 180.10022 5092.714355 181.10817 172642.953125 181.124283 7685.734863 182.079193 3736.104248 189.051819 75165.234375 192.07637 118103.171875 194.092163 31870.679688 200.164459 36961.074219 206.092545 33657.515625 209.103043 86826.507812 212.086456 2561.063965 212.102661 131843.734375 223.117508 19261.525391 224.102631 1592610.625 224.148819 10610.25293 241.076859 34956.089844 241.086075 9989.469727 241.129074 2443865.0 241.179733 16732.4375 243.090179 6924.474609 244.924652 3404.396729 287.211182 6074.336914 339.093079 24813.859375 347.22995 8206.358398 376.197876 3418.923584 407.137573 28446.171875 407.1922 24966.277344 407.246429 7730.055176 END IONS BEGIN IONS TITLE=CCMSLIB00016350796 PEPMASS=429.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C19H26N4O6/c1-23-11-21-10-13(23)8-14(19(26)27)22-17(24)4-5-20-9-12-6-15(28-2)18(25)16(7-12)29-3/h6-7,10-11,14,20,25H,4-5,8-9H2,1-3H3,(H,22,24)(H,26,27)/t14-/m0/s1 INCHIAUX=OZWDMHCBUBIGOG-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350796 SCANS=7769 65.776649 3817.522949 69.761887 2857.911865 90.977112 3233.531494 92.548393 10855.044922 92.554932 11958.104492 104.99276 30313.056641 105.042542 5540.652832 111.053047 5812.353516 112.037437 2793.503662 119.681221 2891.876465 121.509064 3256.461182 124.08741 4642.018555 132.003159 223731.609375 137.067978 4084.745117 142.947754 4136.442871 146.069092 8653.364258 167.070114 514745.5 168.050385 6185.154785 172.980011 4617.155762 174.013855 9069.62793 175.047699 16393.232422 178.058655 6199.719238 186.170425 2896.529785 189.052063 478944.90625 191.090088 3748.551514 192.024124 497140.96875 192.073257 41522.050781 198.084641 8851.967773 200.089294 4309.929199 207.063736 4691.005371 219.122589 15903.613281 230.076019 3941.349121 232.070251 4182.489746 234.084839 9181.511719 241.017349 22948.164062 246.084747 34091.582031 260.088196 15495.150391 262.080841 3136.772217 263.052734 16373.509766 263.064575 14137.196289 263.111115 2435042.75 263.157379 11525.251953 263.16925 17940.787109 263.220856 4643.695312 270.263 3107.86084 283.026337 10366.854492 301.037811 63159.773438 343.046539 4824.223145 361.058655 50603.585938 366.156128 10149.138672 429.115204 3987.550293 429.173981 94711.757812 429.261871 4760.359863 429.318207 7605.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016350797 PEPMASS=461.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C23H28N2O8/c1-31-18-10-15(11-19(32-2)21(18)28)13-24-16(12-20(26)27)22(29)25-17(23(30)33-3)9-14-7-5-4-6-8-14/h4-8,10-11,16-17,24,28H,9,12-13H2,1-3H3,(H,25,29)(H,26,27) INCHIAUX=ROEKXWSAFUDYGW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350797 SCANS=7770 50.66468 74037.867188 60.163719 88968.960938 70.029778 351560.78125 78.047157 112476.523438 79.054947 124321.835938 79.231483 87261.015625 82.263313 85695.101562 88.034653 183844.453125 88.039864 2064712.375 91.054604 499922.75 91.702797 89883.90625 92.549232 401907.71875 92.555557 162560.953125 103.055023 262610.96875 106.041649 160626.640625 117.512047 84578.65625 118.082809 100385.625 119.074043 101056.210938 120.080917 15274283.0 121.064987 1102990.5 123.044037 476055.0625 124.052094 197032.90625 130.065063 807991.875 131.049103 598309.9375 140.846375 105305.179688 148.076187 129134.132812 151.03894 162048.71875 152.046173 263462.71875 154.185333 96902.804688 157.064865 167821.1875 163.07515 1956769.5 167.032928 116247.882812 167.04039 493704.90625 167.070145 84892976.0 167.09288 432015.09375 167.099655 543239.9375 167.108353 249993.0625 172.075256 954868.5 175.086411 8226292.0 180.068756 270548.03125 180.1017 39563988.0 182.060211 327135.0 189.101456 594922.0 190.086044 1298490.0 200.070435 9473464.0 203.080826 665442.0625 211.915817 92021.289062 217.075851 141719.765625 217.096878 3351665.0 218.080963 1358490.375 227.08107 92428.234375 228.064911 1287399.75 235.058228 212658.296875 235.107407 33001148.0 236.083954 112146.117188 242.080795 215780.75 245.091797 4238994.5 246.076004 304991.1875 249.122818 294955.1875 260.0914 10669443.0 263.102112 4184077.0 277.11795 10244086.0 278.102295 667551.875 295.128387 36153344.0 295.196289 254638.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016350798 PEPMASS=461.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C23H28N2O8/c1-31-18-10-15(11-19(32-2)21(18)28)13-24-16(12-20(26)27)22(29)25-17(23(30)33-3)9-14-7-5-4-6-8-14/h4-8,10-11,16-17,24,28H,9,12-13H2,1-3H3,(H,25,29)(H,26,27) INCHIAUX=ROEKXWSAFUDYGW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350798 SCANS=7771 53.992748 43740.53125 56.45879 45117.925781 56.766682 47693.664062 64.41806 58373.132812 70.029663 141317.234375 70.82386 57149.351562 74.470451 57507.910156 78.047012 93625.585938 88.039864 1097202.25 91.055222 256177.953125 92.550827 257557.75 103.054802 118388.648438 111.037041 58179.730469 120.080933 9087064.0 121.064949 657523.625 123.044434 286634.40625 124.051857 116695.296875 130.065186 499838.3125 131.049225 402038.96875 147.090836 79892.914062 152.046722 186430.203125 158.060837 70353.515625 163.075211 1219561.625 165.103027 58313.949219 167.040634 250211.859375 167.07016 45084960.0 167.092926 222971.9375 167.099899 333899.5625 172.075439 570394.625 175.086426 4810752.5 180.069275 116219.296875 180.1017 19727890.0 182.060333 178543.421875 189.101791 432639.46875 190.086182 810295.75 200.051117 133999.71875 200.070435 5271827.0 200.089539 108404.164062 202.326706 56713.535156 203.080444 290166.46875 213.750153 62980.417969 217.076462 77736.835938 217.096954 1667955.0 218.080811 752500.0 228.065445 596047.1875 235.107391 17504620.0 242.080566 146149.40625 245.091751 2473401.25 246.077408 150682.640625 249.122314 88518.945312 260.091461 5207363.5 260.131805 79089.867188 263.102173 2353557.75 277.117981 4768911.0 277.149261 145188.578125 278.101868 309132.1875 295.128418 18866742.0 295.195923 102326.898438 338.536865 71369.484375 364.290924 79015.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016350799 PEPMASS=483.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Syringaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1cc(OC)c(O)c(OC)c1 INCHI=InChI=1S/C23H28N2O8/c1-31-18-10-15(11-19(32-2)21(18)28)13-24-16(12-20(26)27)22(29)25-17(23(30)33-3)9-14-7-5-4-6-8-14/h4-8,10-11,16-17,24,28H,9,12-13H2,1-3H3,(H,25,29)(H,26,27) INCHIAUX=ROEKXWSAFUDYGW-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350799 SCANS=7772 53.685501 10032.033203 56.225842 2437.332031 58.462341 2166.377686 59.73291 2064.155762 60.18343 2081.638672 60.32449 2100.795166 66.101929 2228.844727 111.251381 2573.573975 128.106689 3282.682861 131.116379 2973.15625 132.101654 4189.867676 136.414322 2891.282715 138.015564 3873.808594 145.133575 32140.587891 146.136032 6273.259277 167.07019 294915.84375 167.082977 3761.188232 184.205566 4901.95166 189.052109 59321.738281 202.083664 158664.046875 230.9505 2698.613281 232.094254 23850.205078 250.206619 3005.416748 256.095642 12968.607422 258.043274 2695.188477 300.084137 14236.216797 300.165375 3676.946289 311.195984 3135.982422 317.110352 565312.625 317.279907 10454.222656 337.607849 2972.685059 338.151978 4420.758301 339.154541 8117.372559 426.450409 3151.921631 461.135376 3364.781738 465.161285 3286.785889 483.173431 199921.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350800 PEPMASS=393.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H24N4O6/c1-27-14-5-11(6-15(28-2)17(14)24)8-19-4-3-16(23)22-13(18(25)26)7-12-9-20-10-21-12/h5-6,9-10,13,19,24H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)(H,25,26) INCHIAUX=UMPKDOKGJFZMGE-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350800 SCANS=7773 52.521042 42665.65625 55.016861 51886.28125 55.019241 116411.164062 56.777569 115203.90625 59.82761 46877.902344 67.727661 44459.566406 76.62632 51637.132812 82.053688 115058.179688 88.589996 51642.953125 92.551231 70399.203125 93.045731 57371.796875 95.060799 325886.5 96.864441 47705.179688 103.812027 52217.332031 110.071564 9876282.0 111.29599 48887.320312 112.087463 66544.570312 121.294113 54596.113281 122.071381 1083443.875 123.044548 144042.78125 124.052719 69056.109375 124.937828 86439.226562 126.953133 63947.757812 134.124893 49793.574219 136.087082 63640.996094 138.065964 1216738.375 146.071243 93839.492188 147.945358 61766.292969 151.039139 72782.320312 152.046539 102397.609375 152.069214 61558.570312 152.081635 1492535.375 154.061371 150856.6875 156.076691 12658302.0 164.008148 61885.925781 164.081757 3134302.5 166.097397 103283.796875 167.040558 280832.65625 167.07016 42952408.0 167.092926 234625.609375 167.099609 239567.328125 180.076523 3337021.75 180.092651 79463.625 181.108185 4509736.5 182.091843 147834.34375 182.948303 55048.3125 185.989944 181562.625 189.052231 94197.5 192.076508 1098416.875 198.006989 91437.578125 198.087387 1060516.625 209.103119 2848942.5 210.087112 17826674.0 227.113571 42653096.0 227.160172 231867.90625 228.065155 63316.375 232.094086 74287.367188 330.069702 59925.90625 393.177002 336216.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016350801 PEPMASS=415.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H24N4O6/c1-27-14-5-11(6-15(28-2)17(14)24)8-19-4-3-16(23)22-13(18(25)26)7-12-9-20-10-21-12/h5-6,9-10,13,19,24H,3-4,7-8H2,1-2H3,(H,20,21)(H,22,23)(H,25,26) INCHIAUX=UMPKDOKGJFZMGE-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350801 SCANS=7774 52.67197 14940.1875 55.080051 15111.789062 62.272949 40717.148438 62.275902 16022.850586 66.242287 14051.576172 90.976959 54020.539062 92.549957 91151.25 92.556152 32592.263672 104.462181 19842.054688 110.071671 65990.859375 112.037148 3182231.0 124.937492 214720.109375 132.053146 304388.71875 133.037155 57091.164062 133.15947 18277.238281 148.934952 43193.546875 158.964203 66895.601562 160.034378 36721.734375 160.047974 950479.0625 167.070114 2918050.25 167.979599 115961.476562 178.042252 40761.121094 178.058472 1781349.875 178.074661 42585.035156 185.990234 1000596.0 187.095459 32757.945312 189.052032 3713579.5 203.090149 62552.820312 207.062775 65208.976562 207.972092 112943.445312 219.989136 55900.113281 220.069077 106774.664062 226.950668 50871.457031 231.084671 41967.039062 232.068954 1239631.75 249.014481 51969.554688 249.024109 54646.851562 249.042068 128595.453125 249.054108 133990.421875 249.095413 20967452.0 249.14975 118934.695312 260.088562 113190.09375 278.06839 26617.636719 278.099579 987924.125 326.795807 23028.433594 415.158142 2061684.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350802 PEPMASS=342.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCCNC(N)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H23N3O6/c1-23-11-6-9(7-12(24-2)13(11)19)8-18-10(14(20)21)4-3-5-17-15(16)22/h6-7,10,18-19H,3-5,8H2,1-2H3,(H,20,21)(H3,16,17,22)/t10-/m0/s1 INCHIAUX=OVAXEEVENMURQA-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350802 SCANS=7775 56.9683 35948.671875 63.80611 36876.539062 70.065826 1018263.5625 70.069611 72876.023438 92.552223 212197.21875 97.076691 94388.695312 113.062843 71203.203125 113.071136 2927552.25 113.079483 61790.925781 114.055122 610467.1875 115.086777 1430089.25 115.094887 93836.523438 116.070763 531780.125 123.044037 127681.296875 130.097214 315587.78125 131.081207 72212.585938 133.09726 435419.625 141.065598 126882.890625 142.049957 98724.59375 152.046997 62672.859375 158.09201 288781.15625 159.048981 203866.921875 159.076279 34124328.0 159.103973 224673.8125 167.032715 79707.257812 167.040649 177423.546875 167.070114 28897528.0 167.093109 118835.695312 167.09967 172172.484375 176.062119 76432.140625 176.071243 169612.15625 176.102783 24124386.0 342.165894 73292.882812 344.652863 46434.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016350803 PEPMASS=364.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCCNC(N)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H23N3O6/c1-23-11-6-9(7-12(24-2)13(11)19)8-18-10(14(20)21)4-3-5-17-15(16)22/h6-7,10,18-19H,3-5,8H2,1-2H3,(H,20,21)(H3,16,17,22)/t10-/m0/s1 INCHIAUX=OVAXEEVENMURQA-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350803 SCANS=7776 65.855843 37595.660156 72.297722 37226.140625 78.582497 39699.863281 80.782097 38989.839844 83.833939 35534.574219 84.330093 38600.53125 90.97686 92622.882812 92.047508 66118.914062 92.549149 163458.5625 92.555313 91622.890625 110.753754 49038.386719 111.796333 35308.3125 123.044113 64266.429688 131.539215 41862.535156 136.037003 140862.140625 137.068176 219888.671875 138.052414 3677832.5 152.04715 62639.273438 153.063339 3866981.0 155.078903 1612859.0 158.963837 53308.703125 164.031784 148333.640625 167.070145 19004644.0 167.098724 100270.039062 167.233826 38101.65625 169.93251 47441.296875 180.074478 231323.53125 180.65329 49465.71875 181.058151 3754185.25 189.052048 4558562.0 191.299973 54163.8125 198.084747 29476940.0 198.122787 177479.28125 206.078308 109151.84375 207.061447 70495.757812 226.126129 46004.855469 259.142151 67453.273438 302.14679 323945.09375 303.130737 115225.757812 319.125061 45016.089844 321.142151 478473.71875 346.139221 84549.195312 347.119507 255149.734375 364.147186 6341679.0 364.283478 188250.671875 364.322662 64430.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016350804 PEPMASS=350.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CC(O)c2ccc(O)c(O)c2)cc(OC)c1O INCHI=InChI=1S/C18H23NO6/c1-19(10-15(22)12-4-5-13(20)14(21)8-12)9-11-6-16(24-2)18(23)17(7-11)25-3/h4-8,15,20-23H,9-10H2,1-3H3 INCHIAUX=WKEWLANFVIFGKH-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350804 SCANS=7777 56.35025 44438.363281 64.709373 47044.011719 70.062042 91133.15625 70.065903 2069927.625 74.006561 263410.34375 76.932587 58415.949219 77.039597 62035.015625 79.054802 692822.125 86.006447 192946.4375 87.027107 76922.796875 87.231308 59573.332031 91.054878 668217.9375 92.549294 269694.5625 92.555611 91166.328125 96.04496 544679.875 98.060516 52998.738281 99.044403 120703.523438 103.054764 73092.445312 106.046242 153196.203125 106.050507 387548.5625 106.053619 291684.65625 106.065453 58220660.0 106.077347 371188.21875 106.080292 422516.03125 106.08886 87511.71875 106.09774 62302.773438 109.076141 62462.679688 110.060204 70803.359375 111.858223 63688.113281 113.034912 84982.976562 114.00106 6364604.5 114.029221 61687.023438 114.037392 2872403.75 114.054749 351702.5 115.053322 59817.761719 115.382057 55467.851562 116.070953 319677.53125 117.057739 84384.710938 118.041656 158814.703125 118.056686 108435.921875 118.065308 2874279.75 119.049454 442960.1875 121.010834 694535.1875 122.060028 210299.953125 123.044617 85315.21875 128.051819 109032.09375 128.070694 241814.703125 130.065277 229993.703125 131.049149 87146.070312 131.072861 124686.375 132.080612 314015.84375 134.059799 95827.289062 135.0271 76743.632812 135.0439 103829.0625 137.041687 158415.890625 137.070938 596111.5 139.086304 112992.320312 141.04805 191782.28125 142.032242 210103.0 142.049316 300322.3125 145.076996 64613.714844 146.05986 1948267.0 147.026062 778257.5 150.036331 75818.5625 152.047974 61346.640625 152.558472 53407.277344 157.076614 64358.835938 158.059372 128768.601562 159.067673 78993.046875 160.032669 379810.78125 160.042526 19968256.0 160.070023 156380.703125 162.036789 518384.875 163.085999 118164.328125 164.038147 137367.515625 164.052628 6475451.0 165.06575 2232224.0 165.079697 62479.265625 166.075806 143203.265625 166.086121 7657158.5 167.041077 73224.132812 167.070099 15922678.0 167.099548 102845.078125 169.042953 131385.984375 173.050705 59116.777344 173.069641 51907.835938 174.023987 132575.109375 174.042053 418143.15625 174.054825 19969792.0 175.0215 77827.5 178.032043 157119.9375 179.540466 56117.585938 183.076309 153439.78125 184.096725 1677303.25 185.070694 116921.398438 187.053497 767366.375 188.037674 131740.703125 188.061203 488829.34375 189.069473 147066.40625 190.032059 536716.0 191.039932 111437.632812 191.081436 500494.96875 192.011993 160489.859375 192.047577 21988346.0 193.060699 1337242.5 197.038193 169980.21875 200.10701 369724.125 205.043518 116865.3125 206.050751 270805.46875 211.053741 63211.292969 211.07103 2808285.5 211.091644 104138.632812 215.048187 826323.125 216.083893 111665.804688 217.063873 80033.164062 218.026718 1742794.625 227.11824 86286.328125 231.094589 102485.5 232.079544 67779.546875 236.037338 299858.96875 239.035645 54663.03125 242.063004 111847.398438 259.089569 1051571.375 261.105682 353419.46875 270.056305 53883.988281 277.099823 101988.679688 287.08371 397401.34375 288.069244 61385.800781 289.099792 517530.625 305.095154 1343709.5 315.078674 110850.71875 332.147278 88422.445312 333.0896 978069.875 350.116547 2592423.75 350.154236 100546.851562 355.68869 65689.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016350805 PEPMASS=350.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CC(O)c2ccc(O)c(O)c2)cc(OC)c1O INCHI=InChI=1S/C18H23NO6/c1-19(10-15(22)12-4-5-13(20)14(21)8-12)9-11-6-16(24-2)18(23)17(7-11)25-3/h4-8,15,20-23H,9-10H2,1-3H3 INCHIAUX=WKEWLANFVIFGKH-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350805 SCANS=7778 53.80426 1906.093872 70.065712 3663.143799 82.560783 2253.169434 89.060303 3322.73291 90.12957 3092.320801 92.548027 5514.448242 92.554268 7746.345703 96.83448 2081.923584 101.627518 2613.796875 105.069839 2755.392578 105.38047 2728.319336 106.065453 99592.09375 106.071213 1588.71106 106.072807 3537.918945 113.627876 2209.747803 114.001038 13055.74707 114.037064 5825.532715 118.065262 5932.75 119.049316 5684.625977 123.044167 5704.129883 137.059723 4291.585449 138.067062 6577.438477 146.059738 5101.972656 151.038681 3588.153076 151.075165 65840.984375 151.095963 9918.779297 153.055206 2667.793945 160.042542 65482.292969 164.052826 10171.133789 165.06546 4862.908203 167.041122 5492.252441 167.070084 1031157.4375 168.074905 3296.274414 169.077164 2732.685547 174.054855 31936.154297 183.064636 20070.492188 183.079163 2676.585449 191.081161 4045.836426 192.047684 40253.789062 193.061844 3371.910889 203.086166 10773.890625 212.870636 2611.800293 218.026276 4954.633789 250.538651 2962.355713 305.095032 3389.723145 318.13382 4357.759277 332.150757 2832.528076 350.116455 4412.831055 350.157349 3818.071777 350.266388 3451.452148 350.304199 11413.259766 350.345612 3386.51416 END IONS BEGIN IONS TITLE=CCMSLIB00016350806 PEPMASS=329.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(O)CC[C@H](N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O6/c1-22-12-5-9(6-13(23-2)14(12)19)7-17-8-10(18)3-4-11(16)15(20)21/h5-6,10-11,17-19H,3-4,7-8,16H2,1-2H3,(H,20,21)/t10?,11-/m0/s1 INCHIAUX=NEZPORDUHJZITG-DTIOYNMSSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350806 SCANS=7779 55.055241 4039.990479 56.05043 2772.574951 57.16346 2091.132812 58.53751 2184.510986 64.65509 2113.585938 74.024391 3661.384277 82.065651 35761.855469 83.799553 2367.858887 84.081253 8251.739258 92.553093 10486.273438 99.09201 5850.077148 100.076073 50491.144531 117.102547 5404.67334 122.037354 2691.73877 123.044197 11197.219727 127.086601 11406.0 128.070587 391736.1875 145.096985 323703.90625 146.069244 3143.591309 146.080933 70829.101562 152.046417 5492.953125 157.865341 2455.477783 163.079285 4472.363281 163.107483 737428.6875 165.334351 2653.740234 167.040527 12172.177734 167.070084 1790139.875 329.171265 7658.526855 END IONS BEGIN IONS TITLE=CCMSLIB00016350807 PEPMASS=329.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(O)CC[C@H](N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O6/c1-22-12-5-9(6-13(23-2)14(12)19)7-17-8-10(18)3-4-11(16)15(20)21/h5-6,10-11,17-19H,3-4,7-8,16H2,1-2H3,(H,20,21)/t10?,11-/m0/s1 INCHIAUX=NEZPORDUHJZITG-DTIOYNMSSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350807 SCANS=7780 57.166309 1782.642944 67.953453 2023.334351 74.024384 3263.045898 82.065582 17318.603516 92.551811 4244.507324 100.076073 22451.548828 123.044312 2680.389404 123.15905 2169.007324 127.085808 4173.076172 128.06076 4989.239746 128.070602 185382.75 128.080505 4533.387207 145.097046 154522.171875 146.081146 30072.113281 149.013947 2400.543457 152.04631 2604.270752 163.107498 318611.5 167.070084 842853.625 168.073654 5562.819824 174.091064 3387.543457 185.989548 4625.620605 187.994324 3802.294922 201.918518 2723.362793 246.620789 2459.013672 284.851105 2293.102051 312.296997 2692.704346 314.50177 2409.047119 329.166016 2943.277832 329.314819 7659.206543 329.342926 18459.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016350808 PEPMASS=351.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(O)CC[C@H](N)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O6/c1-22-12-5-9(6-13(23-2)14(12)19)7-17-8-10(18)3-4-11(16)15(20)21/h5-6,10-11,17-19H,3-4,7-8,16H2,1-2H3,(H,20,21)/t10?,11-/m0/s1 INCHIAUX=NEZPORDUHJZITG-DTIOYNMSSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350808 SCANS=7781 102.472847 2359.487549 110.394981 2293.073242 123.042892 3099.635986 167.069534 536602.6875 168.062897 13578.69043 185.055191 3885.719482 185.089508 717133.0 185.103027 8791.712891 189.051987 1062514.5 189.065552 15383.408203 189.078918 7292.119141 189.086166 6149.493164 207.063507 14230.935547 230.078415 8349.155273 279.610291 2918.121582 288.51712 2775.214355 289.152496 4485.145996 333.14151 48204.8125 336.978149 2497.760254 351.151917 244932.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016350809 PEPMASS=329.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(O)CN)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O6/c1-22-12-5-9(6-13(23-2)14(12)19)8-17-11(15(20)21)4-3-10(18)7-16/h5-6,10-11,17-19H,3-4,7-8,16H2,1-2H3,(H,20,21)/t10?,11-/m0/s1 INCHIAUX=MEIOLCJCEPCECY-DTIOYNMSSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350809 SCANS=7782 55.055241 4039.990479 56.05043 2772.574951 57.16346 2091.132812 58.53751 2184.510986 64.65509 2113.585938 74.024391 3661.384277 82.065651 35761.855469 83.799553 2367.858887 84.081253 8251.739258 92.553093 10486.273438 99.09201 5850.077148 100.076073 50491.144531 117.102547 5404.67334 122.037354 2691.73877 123.044197 11197.219727 127.086601 11406.0 128.070587 391736.1875 145.096985 323703.90625 146.069244 3143.591309 146.080933 70829.101562 152.046417 5492.953125 157.865341 2455.477783 163.079285 4472.363281 163.107483 737428.6875 165.334351 2653.740234 167.040527 12172.177734 167.070084 1790139.875 329.171265 7658.526855 END IONS BEGIN IONS TITLE=CCMSLIB00016350810 PEPMASS=329.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(O)CN)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O6/c1-22-12-5-9(6-13(23-2)14(12)19)8-17-11(15(20)21)4-3-10(18)7-16/h5-6,10-11,17-19H,3-4,7-8,16H2,1-2H3,(H,20,21)/t10?,11-/m0/s1 INCHIAUX=MEIOLCJCEPCECY-DTIOYNMSSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350810 SCANS=7783 57.166309 1782.642944 67.953453 2023.334351 74.024384 3263.045898 82.065582 17318.603516 92.551811 4244.507324 100.076073 22451.548828 123.044312 2680.389404 123.15905 2169.007324 127.085808 4173.076172 128.06076 4989.239746 128.070602 185382.75 128.080505 4533.387207 145.097046 154522.171875 146.081146 30072.113281 149.013947 2400.543457 152.04631 2604.270752 163.107498 318611.5 167.070084 842853.625 168.073654 5562.819824 174.091064 3387.543457 185.989548 4625.620605 187.994324 3802.294922 201.918518 2723.362793 246.620789 2459.013672 284.851105 2293.102051 312.296997 2692.704346 314.50177 2409.047119 329.166016 2943.277832 329.314819 7659.206543 329.342926 18459.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016350811 PEPMASS=351.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Syringaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCC(O)CN)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C15H24N2O6/c1-22-12-5-9(6-13(23-2)14(12)19)8-17-11(15(20)21)4-3-10(18)7-16/h5-6,10-11,17-19H,3-4,7-8,16H2,1-2H3,(H,20,21)/t10?,11-/m0/s1 INCHIAUX=MEIOLCJCEPCECY-DTIOYNMSSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350811 SCANS=7784 102.472847 2359.487549 110.394981 2293.073242 123.042892 3099.635986 167.069534 536602.6875 168.062897 13578.69043 185.055191 3885.719482 185.089508 717133.0 185.103027 8791.712891 189.051987 1062514.5 189.065552 15383.408203 189.078918 7292.119141 189.086166 6149.493164 207.063507 14230.935547 230.078415 8349.155273 279.610291 2918.121582 288.51712 2775.214355 289.152496 4485.145996 333.14151 48204.8125 336.978149 2497.760254 351.151917 244932.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016350812 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C16H26N2O4/c1-12(19)18-8-6-4-5-7-17-11-13-9-14(21-2)16(20)15(10-13)22-3/h9-10,17,20H,4-8,11H2,1-3H3,(H,18,19) INCHIAUX=PQWSUTQYEOHKCZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350812 SCANS=7785 51.835579 278653.0 60.04525 517924.46875 63.45332 267256.8125 65.466904 312272.53125 69.070663 523231.46875 70.782516 302138.4375 72.045082 3436625.5 76.249069 283262.125 78.047401 374355.625 86.09697 21383320.0 92.548309 697519.125 92.554062 1009791.25 103.123734 416464.34375 113.387016 311307.125 122.036919 524135.21875 123.043991 2592630.75 128.107025 67637416.0 134.03685 363067.59375 144.292221 455569.59375 145.088882 405074.78125 145.109268 2989296.75 145.114899 1966274.625 145.133423 444793568.0 145.157227 2811387.25 151.038605 452194.375 152.04657 1639825.0 166.033417 588559.25 167.008469 377943.84375 167.014587 582079.5 167.040451 3456240.25 167.070145 548001280.0 167.093063 2749307.5 167.099701 3559133.25 168.117538 467559.53125 311.195618 5425436.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350813 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C16H26N2O4/c1-12(19)18-8-6-4-5-7-17-11-13-9-14(21-2)16(20)15(10-13)22-3/h9-10,17,20H,4-8,11H2,1-3H3,(H,18,19) INCHIAUX=PQWSUTQYEOHKCZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350813 SCANS=7786 50.11578 204735.34375 69.070763 266696.4375 70.739838 181854.203125 72.045059 1248158.125 86.096992 6972015.0 92.550529 1255122.75 100.650757 220571.578125 103.123306 272285.8125 115.29351 220378.109375 123.043938 751238.375 124.052307 334069.75 128.093094 344469.875 128.107025 22430494.0 133.510284 227158.015625 145.109619 1062061.875 145.114944 721254.1875 145.133423 168552864.0 145.15741 1048326.1875 145.163712 410229.5625 152.046234 347590.71875 163.770477 240463.625 167.040817 1141495.75 167.070129 189123872.0 167.100052 1328268.5 287.782623 240766.625 311.195374 2465437.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350814 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C16H26N2O4/c1-12(19)18-8-6-4-5-7-17-11-13-9-14(21-2)16(20)15(10-13)22-3/h9-10,17,20H,4-8,11H2,1-3H3,(H,18,19) INCHIAUX=PQWSUTQYEOHKCZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:4630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350814 SCANS=7787 50.518631 1829.92334 55.256039 1966.882324 57.070721 2932.942627 65.256264 1927.961426 65.618439 2131.986572 69.070808 2738.681152 72.045029 5670.45752 78.661484 2048.749756 83.358704 2369.282227 86.096962 25000.207031 92.551132 9388.068359 95.085571 3041.943359 100.112511 5836.655273 105.070343 2989.592285 107.085663 4850.405273 109.101418 2446.080322 117.070259 5712.807129 121.101486 4269.854004 123.044037 4162.918457 123.080276 3423.675049 123.11779 2466.724121 125.104401 2477.913574 128.099365 1927.666138 128.106964 91774.242188 135.043747 2866.438232 135.11647 3240.026123 144.080521 6154.525879 145.133408 727513.1875 145.157043 3368.928223 149.02327 3162.520752 153.054718 2936.515381 159.116562 3323.10083 161.095245 3691.61792 167.041077 4746.880371 167.070114 825075.1875 167.098969 4331.929688 174.090912 6610.172852 209.116928 32363.941406 236.106644 7453.605957 237.112015 25331.763672 255.121399 4118.335449 265.2146 2352.781738 269.854095 2365.143066 270.315155 7104.418945 275.200531 9940.397461 293.174591 3076.804688 293.210083 15367.300781 293.256714 4733.727051 294.209595 3550.333008 311.142456 3638.037109 311.194366 8278.9375 311.265961 12832.073242 311.343567 5063.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016350815 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCCNC(C)=O)cc(OC)c1O INCHI=InChI=1S/C16H26N2O4/c1-12(19)18-8-6-4-5-7-17-11-13-9-14(21-2)16(20)15(10-13)22-3/h9-10,17,20H,4-8,11H2,1-3H3,(H,18,19) INCHIAUX=PQWSUTQYEOHKCZ-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:4550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350815 SCANS=7788 65.97979 1678.568726 66.554237 1833.623779 85.709473 1938.218872 92.550781 4626.41748 128.106735 4352.320801 139.089447 1964.849121 145.133514 29229.414062 164.920013 2354.323242 167.070145 37836.734375 264.93692 2348.337158 268.451935 2292.83374 311.255554 3886.103027 END IONS BEGIN IONS TITLE=CCMSLIB00016350816 PEPMASS=314.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](COC(C)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO7/c1-8(16)22-7-10(14(18)19)15-6-9-4-11(20-2)13(17)12(5-9)21-3/h4-5,10,15,17H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1 INCHIAUX=MPKUTECYQZSMPU-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350816 SCANS=7789 55.152592 26018.105469 58.874592 29862.632812 60.045059 106338.4375 61.17503 28381.998047 61.961868 26999.662109 63.970531 32670.144531 64.031662 40389.300781 65.521606 28755.839844 69.034477 27801.955078 71.50238 39945.996094 78.046898 179978.046875 79.054626 40061.964844 81.034126 32045.265625 87.116676 32052.585938 88.039864 1422673.5 88.045197 80334.203125 92.548683 86196.1875 92.554947 90536.84375 93.706963 39333.832031 95.049477 53529.222656 102.048897 30039.527344 102.055267 169942.046875 105.033684 45768.4375 106.041702 169089.203125 106.050072 1401817.375 106.056328 26199.179688 109.516853 32534.568359 121.027657 39965.203125 122.036743 97507.445312 123.043938 727901.1875 124.052071 254296.6875 130.049759 636635.75 131.033875 168815.265625 134.036362 80777.90625 137.059875 97002.890625 148.060303 4690084.0 148.096176 37039.9375 151.038193 181723.140625 152.04689 473965.28125 167.013596 107379.257812 167.032166 239171.234375 167.040573 746578.625 167.046783 636501.0 167.07016 109118400.0 167.093018 497318.9375 167.099731 690998.9375 167.108292 262181.5625 167.116608 127725.070312 167.12442 107771.734375 167.134811 51651.777344 167.140488 35225.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016350817 PEPMASS=336.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](COC(C)=O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C14H19NO7/c1-8(16)22-7-10(14(18)19)15-6-9-4-11(20-2)13(17)12(5-9)21-3/h4-5,10,15,17H,6-7H2,1-3H3,(H,18,19)/t10-/m0/s1 INCHIAUX=MPKUTECYQZSMPU-JTQLQIEISA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350817 SCANS=7790 54.560051 7959.726074 56.477779 7828.291504 57.268391 9104.84082 62.276249 7801.782227 66.30201 8633.46875 66.645882 7752.040039 73.200783 8701.270508 77.526062 8071.571777 83.256989 8657.919922 89.250092 9483.331055 92.553513 10108.080078 114.009262 10826.432617 123.04409 22784.609375 138.35585 10658.984375 142.130157 9164.412109 152.031647 955723.125 152.041397 23473.410156 152.044815 28468.847656 152.057755 11110.614258 153.082123 8728.279297 167.032593 10620.810547 167.041306 38403.105469 167.070084 6016840.5 168.073532 32171.28125 169.075226 25616.636719 170.042206 479687.1875 189.007095 14559.387695 189.016663 50765.027344 189.051971 6961144.0 189.087814 46324.109375 192.101852 17803.027344 205.471237 11173.762695 207.062485 98152.929688 219.974411 11014.81543 230.078751 27256.318359 232.094528 17179.587891 276.084717 21036.291016 302.281921 9930.898438 318.058197 7947.004395 318.094025 312246.59375 336.104553 283446.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016350818 PEPMASS=316.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)(C)Cc2ccccc2)cc(OC)c1O INCHI=InChI=1S/C19H25NO3/c1-19(2,12-14-8-6-5-7-9-14)20-13-15-10-16(22-3)18(21)17(11-15)23-4/h5-11,20-21H,12-13H2,1-4H3 INCHIAUX=MLAIVTDITANFBN-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350818 SCANS=7791 50.115921 2075.772949 55.06115 2028.107788 57.343441 1748.232544 58.548458 1942.197144 67.936317 1996.910034 74.986931 1908.811401 91.054733 19382.744141 92.553108 2535.918701 94.638786 2076.626953 98.096367 9473.057617 101.817673 2173.663574 102.091362 3337.025879 107.113182 2343.22998 114.09169 3150.437744 123.043983 5745.137695 123.337952 2206.087402 124.051727 2890.177246 126.091423 21854.216797 130.158493 2425.280762 132.102386 2624.413574 133.101105 61451.136719 144.101791 45106.21875 147.193115 2105.893311 150.127625 145200.953125 152.046631 3960.672607 161.957672 2290.154053 167.041 7349.963867 167.070114 1445712.875 167.099503 7946.717773 181.085297 8121.374023 216.204468 2503.2229 232.639267 2581.3396 270.279083 2954.395996 284.25769 30527.861328 316.211426 6256.920898 316.284698 131959.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350819 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(O)c2ccccc2)cc(OC)c1O INCHI=InChI=1S/C17H21NO4/c1-21-15-8-12(9-16(22-2)17(15)20)10-18-11-14(19)13-6-4-3-5-7-13/h3-9,14,18-20H,10-11H2,1-2H3 INCHIAUX=IBJFRCHHFXYXQH-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350819 SCANS=7792 77.039307 267069.875 78.047096 379494.125 90.113487 164654.53125 91.054901 372203.53125 92.549782 634657.0 93.070351 303843.25 103.054398 907129.25 106.041946 285733.53125 120.058037 280274.15625 120.062798 580005.3125 120.08091 102201416.0 122.036102 305742.25 123.043983 1702219.5 124.052032 574210.875 134.036118 314597.0 137.059647 540730.25 138.091187 26988820.0 151.039246 425172.71875 152.046982 1107339.125 166.037094 221901.5625 167.031891 832564.75 167.040649 1941046.5 167.070129 315456416.0 167.092957 1295508.5 167.099884 2159879.75 168.042175 211327.1875 168.073181 473508.71875 169.075165 259073.46875 205.869049 170335.328125 288.72113 231827.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016350820 PEPMASS=304.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(O)c2ccccc2)cc(OC)c1O INCHI=InChI=1S/C17H21NO4/c1-21-15-8-12(9-16(22-2)17(15)20)10-18-11-14(19)13-6-4-3-5-7-13/h3-9,14,18-20H,10-11H2,1-2H3 INCHIAUX=IBJFRCHHFXYXQH-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350820 SCANS=7793 54.145359 180606.734375 71.416397 218779.75 78.046959 276994.65625 82.221237 206064.921875 91.054893 209130.625 92.550201 681747.25 92.555313 205961.375 93.070007 262486.0625 103.054482 691566.25 106.041512 311858.875 120.080887 94165704.0 120.098503 514169.40625 122.036469 198880.140625 123.044189 1626189.375 124.052139 440325.34375 134.036301 236545.234375 137.684341 196991.765625 138.091156 27846536.0 140.966858 174782.140625 151.039246 362020.8125 152.046524 1041290.375 167.040283 1809437.25 167.070099 300674976.0 167.092926 1525050.0 167.099564 1774675.625 167.124619 376984.0625 192.415863 235306.296875 208.077347 252650.0 209.710175 192423.109375 297.149414 260595.359375 300.520905 223010.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016350821 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCOP(=O)(O)O)cc(OC)c1O INCHI=InChI=1S/C11H18NO7P/c1-17-9-5-8(6-10(18-2)11(9)13)7-12-3-4-19-20(14,15)16/h5-6,12-13H,3-4,7H2,1-2H3,(H2,14,15,16) INCHIAUX=AHJJSYRSWYHTSA-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350821 SCANS=7794 59.135071 1924.678955 59.77438 1894.266968 85.309036 1834.966675 86.069511 2222.947998 90.97686 2918.672607 92.553123 5029.924805 94.116333 1886.559082 99.18364 2170.212646 106.760338 2133.018066 126.430542 2323.225586 142.014709 4132.680664 142.026276 126323.484375 151.07547 5404.251953 167.049561 3130.328369 167.070099 199212.9375 169.504669 1861.717407 177.374741 2076.614502 252.143204 2571.638184 262.216431 2950.9375 308.223663 4582.194824 308.257843 9112.168945 END IONS BEGIN IONS TITLE=CCMSLIB00016350822 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCOP(=O)(O)O)cc(OC)c1O INCHI=InChI=1S/C11H18NO7P/c1-17-9-5-8(6-10(18-2)11(9)13)7-12-3-4-19-20(14,15)16/h5-6,12-13H,3-4,7H2,1-2H3,(H2,14,15,16) INCHIAUX=AHJJSYRSWYHTSA-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350822 SCANS=7795 57.398621 3204.455078 57.904999 3255.653809 59.02734 3360.965088 62.403259 3322.501953 64.226318 3290.439941 69.915901 3357.290283 80.806084 4337.157715 92.549553 15316.272461 106.041229 4309.862793 110.450974 3701.825684 123.043877 20300.060547 124.05191 7913.320312 137.059464 5311.554688 142.003265 17322.679688 142.026276 2348219.0 142.044525 12982.333008 142.049332 18144.789062 151.039383 7025.333496 152.046844 14402.522461 157.597473 4541.321777 167.040482 19458.908203 167.070099 3797362.0 167.093002 17874.603516 167.099686 25386.753906 191.971054 4521.110352 226.046341 6040.422852 237.121964 5902.345215 262.552032 4166.282227 308.196075 15395.652344 308.256165 4889.928711 END IONS BEGIN IONS TITLE=CCMSLIB00016350823 PEPMASS=330.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCOP(=O)(O)O)cc(OC)c1O INCHI=InChI=1S/C11H18NO7P/c1-17-9-5-8(6-10(18-2)11(9)13)7-12-3-4-19-20(14,15)16/h5-6,12-13H,3-4,7H2,1-2H3,(H2,14,15,16) INCHIAUX=AHJJSYRSWYHTSA-UHFFFAOYSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350823 SCANS=7796 60.367081 6038.595703 71.465401 6186.723633 79.665421 6288.996582 86.793037 7001.13623 87.665787 7047.657227 87.936096 6926.941895 90.977364 37314.511719 92.553719 37449.84375 99.281914 7067.917969 118.953323 6677.386719 120.966232 1578844.0 123.044052 10566.720703 124.33287 7245.815918 138.976532 30267.158203 158.963974 34724.796875 163.979736 11791.40332 164.008102 2400564.0 167.070114 2375838.75 182.018631 32669.777344 183.768021 7266.663574 189.017014 16754.525391 189.052017 2748158.25 205.034821 11744.436523 207.062393 31693.638672 210.112045 17339.210938 226.043671 8650.691406 226.951096 21964.285156 230.079407 16681.933594 232.094101 2361879.75 250.105255 51536.148438 253.278717 6798.464844 273.119812 25843.09375 287.029053 13849.228516 330.07074 526587.25 330.348816 12466.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016350824 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](COP(=O)(O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H18NO9P/c1-20-9-3-7(4-10(21-2)11(9)14)5-13-8(12(15)16)6-22-23(17,18)19/h3-4,8,13-14H,5-6H2,1-2H3,(H,15,16)(H2,17,18,19)/t8-/m0/s1 INCHIAUX=UQBVMQVVHGDGSW-QMMMGPOBSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:2803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350824 SCANS=7797 53.34771 7848.327637 55.182301 8920.041016 57.820881 8810.439453 58.629002 9249.810547 60.084831 8465.142578 61.711899 9226.25293 70.029617 18796.103516 70.091972 9026.011719 77.077957 9026.493164 78.047577 10942.230469 88.039833 2208901.5 92.54866 9168.421875 92.553703 13187.180664 93.021683 8379.108398 122.056877 10270.132812 123.044022 49064.734375 124.051811 30120.294922 151.038589 13018.370117 152.046768 25850.433594 167.040894 60991.285156 167.070114 11160362.0 167.099854 75921.992188 186.015991 3459609.5 186.050293 23253.658203 210.840012 10004.726562 293.111938 11332.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350825 PEPMASS=374.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](COP(=O)(O)O)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C12H18NO9P/c1-20-9-3-7(4-10(21-2)11(9)14)5-13-8(12(15)16)6-22-23(17,18)19/h3-4,8,13-14H,5-6H2,1-2H3,(H,15,16)(H2,17,18,19)/t8-/m0/s1 INCHIAUX=UQBVMQVVHGDGSW-QMMMGPOBSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:2762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350825 SCANS=7798 52.95015 1970.457764 64.511383 1997.281006 64.576889 2161.18457 79.31675 2116.904297 84.262848 2166.847656 92.550217 3170.235596 110.021553 10199.824219 110.269592 2161.554688 120.966209 35585.425781 167.070068 100933.679688 169.7827 2516.105713 189.051987 61601.246094 199.090134 2357.979492 207.99794 124943.382812 232.093811 3046.178223 261.828186 2523.822021 276.084259 8690.777344 373.561707 2451.282227 374.377258 4895.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016350826 PEPMASS=366.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)cc(OC)c1O INCHI=InChI=1S/C13H20NO9P/c1-7(23-24(18,19)20)11(13(16)17)14-6-8-4-9(21-2)12(15)10(5-8)22-3/h4-5,7,11,14-15H,6H2,1-3H3,(H,16,17)(H2,18,19,20)/t7-,11+/m1/s1 INCHIAUX=RDOQNDMPZOIVEP-HQJQHLMTSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:2695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350826 SCANS=7799 56.05032 470291.40625 58.507648 24478.958984 61.02317 25049.804688 63.669819 24762.875 66.348373 21773.0 84.044968 126029.695312 92.552628 57099.125 102.041389 96271.210938 102.055313 13508227.0 102.07341 51296.980469 106.041634 32411.685547 109.028023 37014.566406 123.044289 98074.640625 124.052406 42884.824219 152.045731 63289.785156 167.040573 171875.671875 167.070114 26747474.0 167.092987 131071.15625 167.099792 167766.234375 200.031616 10275791.0 212.970337 35536.632812 269.845581 25966.322266 348.289307 53569.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016350827 PEPMASS=388.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)cc(OC)c1O INCHI=InChI=1S/C13H20NO9P/c1-7(23-24(18,19)20)11(13(16)17)14-6-8-4-9(21-2)12(15)10(5-8)22-3/h4-5,7,11,14-15H,6H2,1-3H3,(H,16,17)(H2,18,19,20)/t7-,11+/m1/s1 INCHIAUX=RDOQNDMPZOIVEP-HQJQHLMTSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350827 SCANS=7800 62.38356 2191.922119 62.517262 2400.406738 68.640053 2428.212891 72.207169 2524.141846 92.549698 3991.268555 92.554367 3465.239746 120.966217 151611.890625 120.975151 2908.746826 124.036957 183013.625 132.57132 2780.701416 142.047516 3813.095703 161.162415 2851.137451 164.456512 2931.567871 167.070114 529033.875 168.073837 3888.019775 189.02684 3533.754639 189.052017 226282.390625 190.059784 32560.628906 191.067657 5145.452637 205.069046 5421.205566 206.116577 3387.04834 207.062622 4143.925293 222.013474 610387.375 239.784042 2828.821533 246.109985 17097.613281 262.106262 3459.470703 264.120239 17727.869141 290.099365 244097.203125 290.124603 5082.221191 305.025726 3722.381592 308.11026 6944.083984 388.075165 30194.746094 388.392914 4736.086426 END IONS BEGIN IONS TITLE=CCMSLIB00016350828 PEPMASS=428.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Syringaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)O)cc(OC)c1O INCHI=InChI=1S/C18H22NO9P/c1-26-15-8-12(9-16(27-2)17(15)20)10-19-14(18(21)22)7-11-3-5-13(6-4-11)28-29(23,24)25/h3-6,8-9,14,19-20H,7,10H2,1-2H3,(H,21,22)(H2,23,24,25)/t14-/m0/s1 INCHIAUX=LXLONTPTFPESOQ-AWEZNQCLSA-N PUBMED=Syringaldehyde_Amine_batch3_P3_A7.mzML:scan:2697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350828 SCANS=7801 52.231441 2339.546387 53.09016 2348.424561 54.963539 1778.639526 56.733559 2439.338623 92.5504 3373.28418 123.043961 3274.416504 152.046646 3271.978271 167.070084 770276.1875 167.099075 3940.25415 184.300613 2714.349365 199.015091 7397.758301 216.041687 68302.359375 216.06189 4593.886719 234.04863 2901.82959 245.020599 6755.202637 248.240952 2869.129883 262.047455 26566.457031 280.057129 6232.450195 294.078125 3459.716797 326.974518 11102.155273 END IONS BEGIN IONS TITLE=CCMSLIB00016350829 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-3-5-8(2)12-9(11(15)16)6-4-7-10(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=GCGFWPRWGWNBKA-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:880 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350829 SCANS=7802 56.050331 46176.859375 67.688019 1787.230957 71.086197 30061.474609 74.060722 29923.042969 77.146217 1990.965454 84.044907 12072.725586 85.101608 5113.663086 88.039886 22357.861328 92.552048 5115.648438 92.983208 2027.043579 98.060509 7964.039062 102.055313 647912.8125 104.959686 2329.012939 106.050117 31766.695312 116.070663 32189.679688 120.065628 128354.0 123.044006 5338.138184 126.054832 2595.323242 126.127724 17362.738281 128.143433 2484.083252 129.075287 2321.547607 130.049194 3489.589355 144.065369 127745.3125 144.138184 6232.439453 145.04924 20407.070312 148.060226 13404.077148 154.122437 23836.761719 158.117081 17336.285156 161.070663 7243.460449 162.061829 2883.411621 162.075821 120552.015625 162.089951 3756.332764 166.329163 2138.031738 172.132935 621088.5 174.07605 4325.42627 174.090988 41844.621094 176.004532 2029.414551 176.12793 2413.288574 186.148575 43689.695312 187.144302 4110.889648 190.14357 34782.128906 214.198837 2478.105713 215.138702 4836.578125 232.105103 3984.127197 232.1539 516059.96875 232.201691 10941.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016350830 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-3-5-8(2)12-9(11(15)16)6-4-7-10(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=GCGFWPRWGWNBKA-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350830 SCANS=7803 58.608131 5549.184082 60.045231 109139.015625 70.029503 21356.595703 71.08625 111584.742188 73.065376 14272.916016 74.060768 12056.921875 75.864388 7288.707031 81.129822 5694.061523 84.044884 59715.085938 87.044693 8950.526367 88.039841 68976.5 92.553207 24833.089844 101.096878 9582.217773 102.02903 8523.858398 102.041313 21106.402344 102.055321 2745139.25 105.070007 8445.618164 112.112358 7625.85498 117.054749 17711.265625 120.065651 918524.1875 130.049896 76714.632812 130.122314 10646.301758 142.1586 19520.611328 144.042023 14477.387695 144.065414 2128762.25 144.102081 10264.088867 145.032425 9002.416016 145.049393 428419.75 158.117477 9716.421875 162.062012 12613.996094 162.075851 510563.21875 162.089874 14852.806641 162.112411 13168.223633 172.102264 19867.535156 172.132965 2486805.5 181.657837 6199.859375 190.143494 89200.703125 202.242035 6545.389648 214.143082 16389.628906 232.105881 18422.605469 232.154037 2430820.0 232.204727 11000.307617 232.226486 90667.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016350831 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-3-5-8(2)12-9(11(15)16)6-4-7-10(13)14/h8-9,12H,3-7H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=GCGFWPRWGWNBKA-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350831 SCANS=7804 55.018951 159910.015625 56.050549 116816.609375 58.0378 54548.382812 66.9907 49183.539062 70.065903 123040.046875 71.086243 758411.6875 92.551048 125537.507812 98.060463 10003350.0 99.044327 249820.046875 116.070824 10881195.0 116.087624 67973.671875 144.042175 120980.070312 144.065445 19687742.0 145.049408 280451.15625 162.075897 13337072.0 162.103897 119319.984375 186.148758 3116909.75 191.522827 44959.589844 199.392807 49577.117188 214.142136 56820.957031 232.154068 28414604.0 232.192429 166207.015625 232.202194 226026.34375 244.156967 47616.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016350832 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C14H23NO2/c1-4-5-11(2)15-9-8-12-6-7-13(16)14(10-12)17-3/h6-7,10-11,15-16H,4-5,8-9H2,1-3H3 INCHIAUX=WGAMOIWLZNCYBA-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350832 SCANS=7805 54.31205 44758.890625 58.065659 78951.984375 59.544071 79921.023438 65.039749 57478.957031 68.460373 51984.691406 71.08609 187764.84375 73.602127 58867.78125 77.039322 70118.492188 79.055054 58360.367188 82.895447 52472.203125 82.998512 56429.167969 88.112572 612209.0625 91.054657 1821148.25 92.549294 133976.34375 92.554573 81997.46875 95.049629 948803.4375 97.040321 65729.8125 100.106194 112996.78125 100.112457 1055798.25 119.049217 3980390.5 123.080513 374701.125 136.051895 570033.0 137.059525 343270.15625 151.020233 92563.585938 151.042542 229885.234375 151.049805 574208.75 151.055511 427230.15625 151.075195 87283648.0 151.095413 539172.8125 151.10054 629016.625 151.122101 119285.632812 165.090881 115415.734375 168.101761 430741.09375 179.106201 100236.1875 221.153168 411015.53125 238.129959 265349.46875 238.179749 35295924.0 238.219955 174303.078125 238.230011 306728.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016350833 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C14H20N2O3/c1-3-4-10(2)16-12-7-5-11(6-8-12)14(19)15-9-13(17)18/h5-8,10,16H,3-4,9H2,1-2H3,(H,15,19)(H,17,18) INCHIAUX=UQXXJXVINXOYJV-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350833 SCANS=7806 53.71067 13882.12793 65.039413 25666.519531 68.517754 12684.704102 71.086197 104492.867188 85.081467 13604.239258 92.049667 96936.023438 92.552567 43352.566406 94.065666 130190.15625 106.931801 14754.80957 110.06028 18861.972656 119.037071 18043.824219 119.073776 50924.011719 120.04451 5352792.5 120.062263 24939.474609 145.075867 225328.71875 147.104111 30634.625 149.070786 57897.496094 150.0905 15686.482422 151.0755 35301.695312 176.14328 37722.648438 190.036514 28998.707031 190.055481 53649.539062 190.076233 105306.210938 190.086472 285608.4375 190.094803 201172.484375 190.122437 42137628.0 190.15097 264309.96875 190.158112 300756.96875 190.168671 93518.679688 190.199539 50005.921875 194.11792 52853.449219 195.076233 2218589.75 222.095123 56999.980469 247.181641 26511.257812 265.131989 205555.859375 265.154388 483172.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016350834 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C14H20N2O3/c1-3-4-10(2)16-12-7-5-11(6-8-12)14(19)15-9-13(17)18/h5-8,10,16H,3-4,9H2,1-2H3,(H,15,19)(H,17,18) INCHIAUX=UQXXJXVINXOYJV-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350834 SCANS=7807 51.024288 6802.37207 54.26717 4731.632324 55.055279 9403.760742 58.066059 4215.130371 63.023842 5824.355957 65.039673 45861.230469 68.050247 9319.439453 71.082291 8376.810547 71.086197 211738.125 71.089989 12884.457031 74.024437 9319.296875 75.713051 4804.651367 76.031616 11152.65625 77.039658 7073.115234 79.054428 13829.436523 85.950996 6583.688477 91.042587 10112.757812 91.054619 12989.571289 92.044151 13817.53125 92.049637 194598.734375 92.550774 43820.101562 93.057907 13653.408203 94.060707 6081.498535 94.065559 308810.21875 94.07029 4780.141113 100.076012 30408.212891 100.112587 65723.484375 103.018463 10782.167969 103.054237 63998.761719 105.034622 11992.831055 110.060188 81466.5625 117.057571 9467.597656 118.065514 30805.847656 119.036537 33923.371094 119.072273 106700.703125 120.005836 16109.330078 120.02121 30895.134766 120.026466 79713.242188 120.030243 74541.789062 120.044502 12573873.0 120.058403 60873.152344 120.062553 85545.054688 120.067749 27877.341797 120.078217 19244.427734 121.064484 77377.992188 128.070374 17150.355469 145.075806 1763757.125 147.10376 37586.183594 149.07106 114863.859375 151.061951 12885.618164 151.07518 13540.912109 151.086807 32277.277344 161.117737 13586.774414 162.128708 12075.936523 164.144211 46967.125 176.1436 21183.548828 177.063126 7968.702637 177.066071 7132.652344 188.868347 25355.863281 190.005783 12291.683594 190.036392 17795.34375 190.045532 65361.132812 190.05481 12258.087891 190.065826 74299.46875 190.08606 359888.6875 190.094513 258415.75 190.122314 56438992.0 190.150436 336100.71875 190.157974 375807.8125 190.168808 145630.296875 190.178787 48507.578125 190.189209 77131.75 190.461288 13603.140625 191.389008 27969.794922 195.039551 28719.976562 195.076126 3933108.5 195.112961 22577.150391 247.142609 25271.248047 263.213135 12216.674805 265.132568 1386030.25 265.155304 490969.78125 265.193878 9613.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016350835 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C14H20N2O3/c1-3-4-10(2)16-12-7-5-11(6-8-12)14(19)15-9-13(17)18/h5-8,10,16H,3-4,9H2,1-2H3,(H,15,19)(H,17,18) INCHIAUX=UQXXJXVINXOYJV-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350835 SCANS=7808 56.621552 11277.433594 71.086189 50314.042969 83.167847 13246.185547 86.096786 13780.461914 92.050011 22555.603516 92.550507 70600.578125 94.065613 41589.90625 107.511032 11911.263672 110.060257 18170.335938 112.454887 11945.952148 120.044479 2651622.25 120.081833 13240.988281 128.107376 24996.154297 145.075607 29178.458984 145.133286 16165.852539 147.826324 16277.459961 149.070847 42675.511719 151.840424 16553.425781 188.142944 52501.121094 190.086609 87304.492188 190.094513 56436.328125 190.122375 12972041.0 190.15799 95593.148438 190.168182 31300.96875 190.197876 20959.923828 195.076233 1171670.125 224.11084 20223.345703 247.180481 92769.234375 265.133362 23976.679688 265.153961 222289.84375 265.190704 43110.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350836 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C16H22N2O3/c1-3-4-10(2)18-15(16(20)21)7-11-9-17-14-6-5-12(19)8-13(11)14/h5-6,8-10,15,17-19H,3-4,7H2,1-2H3,(H,20,21)/t10?,15-/m0/s1 INCHIAUX=NZELDTORXSUEAL-WRXSAAJRSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350836 SCANS=7809 51.015499 216591.90625 64.215073 93443.53125 71.08622 854858.5625 74.024353 4420208.0 74.028526 222996.359375 88.112694 945449.375 92.54921 201740.828125 102.055313 3851276.0 115.054832 110627.609375 121.554657 113116.0625 132.080353 258899.84375 133.052109 165363.5625 134.059982 2756403.25 134.483658 109218.0625 144.101791 26395812.0 145.133408 147692.296875 146.060577 327626.3125 146.136963 161353.46875 148.0755 62367692.0 148.099701 485936.8125 152.607376 101888.695312 158.059769 1093456.875 159.067703 425558.78125 160.039169 413445.21875 160.075516 6805892.5 160.08902 244873.09375 162.054703 33180812.0 175.086411 1195238.375 176.070221 149752.078125 186.054733 3160870.5 204.065308 96516264.0 204.105255 562204.4375 221.091187 608857.5625 245.164337 1722969.125 274.142303 375965.0 291.169769 29988104.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350837 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-7-10(2)12-9-6-4-5-8-11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=SZMPMXGJILRXCC-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350837 SCANS=7810 50.544231 185591.71875 55.055439 60702.867188 68.050323 65681.0625 69.070602 1438595.875 71.082993 30249.042969 71.08622 1229285.375 72.081841 85311.914062 73.065514 246153.140625 79.050598 72422.875 79.054893 901090.25 84.081062 40523.710938 86.096748 77717.140625 88.112549 192867.34375 92.553436 95280.539062 96.07476 50802.503906 96.081192 1773074.375 96.087547 57976.292969 97.059174 86658.59375 97.065193 1501281.875 114.070381 64847.855469 114.074982 159704.203125 114.09156 26186618.0 114.107986 186820.828125 115.075531 3330354.0 130.086853 53826.257812 130.370773 43854.472656 132.101852 14458037.0 132.122177 93822.710938 137.860519 45060.269531 146.136292 44427.882812 159.092667 45700.277344 202.098053 90622.859375 202.129272 168867.5625 202.140411 550305.1875 202.148468 380992.1875 202.179932 82275808.0 202.194199 1819502.5 202.210403 421014.6875 202.219101 582164.1875 202.230331 212785.4375 202.241577 117515.179688 202.252106 96388.539062 220.642654 45268.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016350838 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-7-10(2)12-9-6-4-5-8-11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=SZMPMXGJILRXCC-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350838 SCANS=7811 50.544239 28286.783203 51.786579 8539.439453 68.050163 12639.294922 69.067123 19560.515625 69.070587 221841.515625 71.08625 159689.578125 71.381126 9008.056641 73.065392 38552.050781 79.05484 112400.757812 85.082176 8684.069336 86.096893 51149.628906 87.100197 15840.686523 88.112457 21289.566406 92.549606 27100.058594 96.081177 222093.984375 97.059303 13514.745117 97.065178 169265.1875 102.091637 65189.78125 105.070099 18444.824219 107.004311 9921.457031 114.091553 3532757.25 114.127777 20674.621094 115.067307 15147.543945 115.075539 422363.84375 115.094757 17218.291016 123.629143 10596.024414 128.106766 44047.445312 129.110458 61061.667969 132.101868 1940553.375 134.7742 10249.802734 135.748779 12475.121094 140.889435 10544.527344 143.162643 11213.606445 145.133636 29286.693359 146.136856 39928.496094 161.571014 11316.133789 163.373154 11456.020508 166.463531 10117.647461 202.128738 32260.560547 202.140717 81255.265625 202.14856 67847.34375 202.179993 12440229.0 202.197357 556263.9375 202.212494 37885.359375 202.219635 85628.703125 219.13942 11506.167969 223.457962 9897.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016350839 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-4-7-10(2)14-9-6-5-8-12(13(17)18)15-11(3)16/h10,12,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1 INCHIAUX=DSNQULSHGCOUBN-KFJBMODSSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350839 SCANS=7812 56.050449 397618.9375 60.045181 880701.625 64.039726 251559.140625 64.799316 696230.3125 64.802231 253930.71875 71.086258 1183012.25 71.164223 284297.875 84.081337 43560216.0 85.065323 1567329.25 86.096848 1516297.375 88.112709 649482.1875 92.551804 557873.0 101.107689 1812687.125 102.091782 323024.46875 109.032478 271899.84375 111.091591 448505.375 112.076111 1184435.625 122.858223 294677.15625 126.091377 15263830.0 126.1008 666702.6875 128.107193 1160758.25 129.102219 76710224.0 129.122009 451440.59375 130.086212 29087130.0 144.102295 467220.75 145.13298 521121.59375 147.112671 11454237.0 153.102036 6764208.5 154.085632 1647910.25 154.158936 8751529.0 154.168503 229934.5625 166.986465 348341.65625 171.112625 5602215.0 171.185516 1140293.875 172.096542 10057009.0 172.169434 3431576.25 189.123199 28974126.0 199.180298 8415096.0 217.169601 698170.8125 217.190826 16819768.0 223.180466 1003768.8125 241.190613 1270645.375 259.128082 897145.75 259.144562 2282745.25 259.155914 1874854.75 259.201263 326017952.0 259.246704 1956361.375 259.258118 2439692.5 259.27478 661871.5625 259.307098 478352.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016350840 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-4-7-10(2)14-9-6-5-8-12(13(17)18)15-11(3)16/h10,12,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1 INCHIAUX=DSNQULSHGCOUBN-KFJBMODSSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350840 SCANS=7813 60.04504 411062.34375 64.799049 477261.65625 64.802238 148169.015625 68.131203 101868.9375 69.22123 121091.03125 71.086304 532530.9375 84.081306 18062888.0 85.065308 581444.375 86.097023 566272.5625 87.659477 122503.625 88.112839 238415.46875 92.551117 702912.875 92.556129 107548.90625 101.107758 1013001.875 102.091026 137289.53125 112.076141 777102.6875 115.470467 159688.03125 126.091293 6499511.0 126.100677 273856.90625 128.070892 190150.9375 128.107224 643908.9375 129.102188 33592296.0 130.086166 12122107.0 130.100403 172279.546875 145.133392 165553.34375 147.11264 5461203.5 153.10199 2895000.75 154.086136 960575.8125 154.158798 4113843.25 156.174927 187021.015625 171.112549 2477358.5 171.126724 141764.984375 171.185181 606216.9375 172.081558 155463.671875 172.096451 4896424.0 172.169388 1473297.75 189.123108 13882951.0 199.166153 92682.742188 199.180099 4320413.0 215.139954 147332.203125 215.211075 257663.75 217.190643 7989783.0 223.179718 523080.8125 241.18959 710478.5625 247.914688 147593.96875 259.096161 175634.453125 259.112061 218708.75 259.12796 343344.53125 259.144104 1262531.875 259.155548 944837.625 259.201141 186946208.0 259.246429 1192343.125 259.257965 1469270.75 259.273926 484905.8125 259.290253 266311.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350841 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-4-7-10(2)14-9-6-5-8-12(13(17)18)15-11(3)16/h10,12,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1 INCHIAUX=DSNQULSHGCOUBN-KFJBMODSSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350841 SCANS=7814 60.045181 4386.566895 63.21426 1990.516357 63.68354 1952.051514 64.799606 2936.536133 67.055 2593.869873 71.086258 14668.175781 74.024513 2045.03772 81.999634 2159.483887 84.081322 325545.0625 85.065338 15651.772461 86.015327 4000.755371 86.020538 2025.559814 86.097107 8316.84375 88.112442 3904.983154 92.548782 7225.317871 92.554817 3889.778076 101.107407 12969.189453 102.091614 6250.570312 112.075844 13073.305664 112.111877 2244.914307 113.059731 5246.600098 117.174583 2121.312012 126.091331 105480.132812 126.100777 3808.437012 128.107086 10556.178711 129.102188 535547.8125 130.086182 233917.09375 143.222763 2186.577637 144.101791 2847.789795 145.133698 3600.970703 147.112701 77761.523438 153.102051 51265.515625 154.085861 8956.035156 154.158829 68604.960938 156.174271 2517.639648 159.050369 3901.051025 162.091599 3997.16748 171.112457 30142.052734 171.185196 3296.184814 172.096542 64215.910156 172.144638 3709.885498 172.169403 27126.875 182.153427 2566.535645 189.123169 142404.296875 199.180206 42818.738281 214.638885 2214.562256 216.242935 7063.231445 217.190689 88905.945312 218.09552 26500.724609 220.066071 3167.516846 222.205704 2328.468506 223.179947 5374.179688 241.190781 5690.675293 259.109955 3840.462158 259.144318 9917.762695 259.155243 5767.386719 259.201172 1246869.625 259.273987 3929.892822 269.539551 2145.395508 END IONS BEGIN IONS TITLE=CCMSLIB00016350842 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-4-7-10(2)14-9-6-5-8-12(13(17)18)15-11(3)16/h10,12,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1 INCHIAUX=DSNQULSHGCOUBN-KFJBMODSSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350842 SCANS=7815 51.171131 274378.03125 53.94939 280930.5625 54.712761 274454.21875 60.045158 717976.0 62.049019 263026.53125 62.331699 270103.8125 64.79908 917490.6875 70.065758 285900.28125 71.086243 1994126.75 84.081352 51363416.0 85.065277 2198778.5 86.097076 1261746.375 88.112473 691596.0625 92.552757 695453.8125 101.107643 2835260.0 102.091537 707026.5625 112.075974 1827216.75 126.091347 18014402.0 128.070801 380151.5 128.107132 1267672.125 129.102234 92383568.0 130.086227 36970656.0 144.101639 467796.75 145.133194 753240.0625 147.094803 360476.21875 147.112701 14163010.0 153.102036 8305744.0 153.113953 639506.3125 154.074341 491369.40625 154.086105 1949166.125 154.1465 297012.4375 154.15889 9464062.0 156.174789 626085.9375 171.112656 6080898.5 171.185211 1458350.25 172.081497 545646.9375 172.084122 280383.96875 172.096512 12945507.0 172.169464 4675158.5 182.154175 372190.3125 184.145905 312433.96875 189.123184 36869528.0 199.166351 239317.625 199.180359 10831669.0 199.198807 532097.0 215.212418 495329.3125 217.190811 19946458.0 223.180237 1398747.125 241.190948 1896738.5 259.080139 414910.59375 259.112427 474198.0 259.128235 964041.375 259.144531 2783535.25 259.155975 2167916.25 259.201263 379716352.0 259.246796 2090123.75 259.258362 2795087.25 259.274048 845997.375 259.306519 433893.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350843 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-4-7-10(2)14-9-6-5-8-12(13(17)18)15-11(3)16/h10,12,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1 INCHIAUX=DSNQULSHGCOUBN-KFJBMODSSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350843 SCANS=7816 66.105377 1836.114136 80.183601 2019.138916 97.631897 2094.730713 105.463341 2006.224243 110.060387 4659.780273 136.039154 139329.828125 136.047241 1782.822144 136.050064 3631.067627 137.059753 2252.097656 145.133255 5069.566895 151.074966 4071.220215 161.070618 6411.733398 176.143387 2219.718262 180.098938 6016.560547 180.13736 2636.493652 193.167099 4863.178223 194.078857 23916.900391 206.080215 3185.908203 206.11731 128901.179688 206.137283 4815.804688 207.075577 15983.375 209.77272 2056.533203 211.071213 81428.703125 211.091568 3465.780762 221.162262 33619.300781 222.109253 9454.421875 238.090057 3414.94458 240.120331 12707.526367 240.141754 2167.534668 263.172913 2542.020508 281.123779 3965.953369 281.15094 21343.408203 281.18277 330983.8125 281.296051 2211.020264 END IONS BEGIN IONS TITLE=CCMSLIB00016350844 PEPMASS=206.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(C)Cc1ccccc1 INCHI=InChI=1S/C14H23N/c1-4-8-12(2)15-13(3)11-14-9-6-5-7-10-14/h5-7,9-10,12-13,15H,4,8,11H2,1-3H3 INCHIAUX=ORKKGGSOIQERPB-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350844 SCANS=7817 51.023979 72349.914062 56.003368 68438.296875 63.456982 79105.101562 71.086342 366142.75 88.112587 1446517.125 91.03157 93644.953125 91.054703 25041114.0 91.066391 133458.625 92.54834 136646.203125 92.554428 247605.875 112.901917 76110.078125 114.128304 140297.71875 118.065002 130209.390625 119.085632 26552428.0 124.386932 101337.421875 127.306053 86181.296875 134.096725 175317.59375 136.075882 220611.703125 136.111862 2321479.5 206.190033 39223504.0 206.23027 266068.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350845 PEPMASS=311.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H26N4O3/c1-4-5-11(2)17-7-6-14(20)18-13(15(21)22)8-12-9-16-10-19(12)3/h9-11,13,17H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t11?,13-/m0/s1 INCHIAUX=ZGZQCMJGGHYDHD-YUZLPWPTSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350845 SCANS=7818 53.02496 16025.617188 56.024681 9525.55957 58.065971 171745.359375 65.34903 6786.351562 68.05043 8625.894531 68.689178 6384.031738 71.08625 22141.146484 77.800247 22448.369141 81.04615 7244.217773 83.061127 22064.410156 90.055794 7022.852539 92.551819 25226.84375 95.060501 50653.46875 96.068466 172982.84375 96.074074 12119.029297 97.076317 54995.164062 98.762016 8090.894043 100.112411 1079972.75 107.06086 10910.436523 109.076241 2160239.75 110.071617 13726.875977 112.039482 15781.574219 114.127853 28182.857422 123.09166 11423.834961 124.078003 15096.686523 124.086937 280166.71875 124.91568 8090.847168 125.070663 40714.863281 125.324364 6505.207031 126.10257 478401.8125 128.143463 39849.835938 131.032593 6882.096191 135.055313 16791.042969 142.12233 10194.680664 150.102402 205794.65625 151.086578 32626.279297 151.6353 7062.467773 152.08194 21642.384766 153.047607 10502.995117 153.065598 713521.6875 159.149185 58715.847656 160.132919 189580.4375 160.146332 10268.072266 163.086288 8424.338867 166.097275 158093.328125 168.112885 1552726.75 170.092117 1930875.625 170.121857 10759.541016 178.096542 12527.640625 179.128937 34854.855469 180.096863 13725.427734 180.112854 488621.625 180.129471 7218.563965 185.164368 24430.958984 194.092209 650398.8125 197.12114 10152.155273 197.139374 207606.125 197.15506 5115.258789 206.092331 61227.019531 212.060165 49747.960938 212.102615 8122725.5 212.13559 36071.007812 212.145111 51314.441406 223.120361 10640.986328 224.057632 19673.261719 224.102539 3356253.0 240.170563 8617.599609 241.103363 17508.652344 241.128937 988747.375 249.206787 16705.498047 250.190948 11065.520508 267.216858 92896.78125 293.197174 10566.493164 294.17865 7806.58252 311.046936 10611.585938 311.207092 11129104.0 311.265564 59739.320312 311.28241 67586.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016350846 PEPMASS=333.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H26N4O3/c1-4-5-11(2)17-7-6-14(20)18-13(15(21)22)8-12-9-16-10-19(12)3/h9-11,13,17H,4-8H2,1-3H3,(H,18,20)(H,21,22)/t11?,13-/m0/s1 INCHIAUX=ZGZQCMJGGHYDHD-YUZLPWPTSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350846 SCANS=7819 58.531029 2186.770508 63.041489 2541.530273 66.035248 2274.388428 71.546097 2763.186768 83.296082 5565.71875 85.330276 2992.229004 92.551941 8678.661133 100.112267 6774.276855 105.042526 12329.038086 119.057648 9406.168945 124.086761 5956.209473 131.05751 3126.835938 136.086365 3346.552734 145.133148 4870.165039 146.068649 9718.431641 148.083954 3988.563965 152.081528 7487.791992 154.149017 2781.148682 164.104355 162226.125 164.118546 5510.519043 167.115494 4309.804688 172.08345 5232.580566 174.06282 3333.11499 175.047684 36771.621094 179.097305 3916.114746 180.076309 18630.224609 181.131729 6794.241211 182.114883 42189.519531 189.081619 11595.626953 190.094559 8276.201172 192.074051 681338.6875 194.114731 6327.76123 202.095367 4381.873535 204.174667 3567.068604 207.092117 57272.921875 207.146362 7155.37793 216.073914 17053.123047 219.092789 4880.868652 233.788025 3170.091553 234.084473 381003.53125 246.084351 201969.0 249.003067 3274.745605 253.141296 3740.272217 263.111053 6398.184082 269.166351 5769.044922 270.166718 30243.361328 270.372772 2899.598877 289.19931 16076.47168 292.15097 6426.794434 304.180511 26176.960938 306.196442 48276.882812 315.178009 4134.790527 333.105835 12411.78418 333.121796 6367.677246 333.188934 1753374.0 333.255707 7702.75293 333.271606 15312.344727 END IONS BEGIN IONS TITLE=CCMSLIB00016350847 PEPMASS=365.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C19H28N2O5/c1-4-8-13(2)20-15(12-17(22)23)18(24)21-16(19(25)26-3)11-14-9-6-5-7-10-14/h5-7,9-10,13,15-16,20H,4,8,11-12H2,1-3H3,(H,21,24)(H,22,23) INCHIAUX=XPDBITHKSHIRGU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350847 SCANS=7820 50.125801 73201.226562 56.05043 98307.984375 59.579781 96863.164062 61.844151 83885.828125 65.738579 105132.90625 70.029373 1123907.625 70.032806 98882.742188 70.066269 242375.375 71.08622 1427413.25 74.890327 92537.320312 76.29493 93334.976562 88.039833 22940138.0 88.112549 264295.625 91.054649 1806164.125 91.300011 137431.296875 92.552299 167866.828125 98.060257 217941.078125 98.096748 367085.90625 103.054787 300505.40625 114.127937 2978096.0 116.070793 2742308.25 119.072472 97632.414062 120.063316 134077.703125 120.080887 28158866.0 121.064743 1641479.375 128.053314 90188.117188 128.106934 169398.328125 130.064926 1418494.75 131.04892 1062346.5 135.080872 148646.140625 137.128067 98850.21875 140.106903 1360775.0 144.079361 99469.046875 147.091309 427336.5 148.07579 405888.0625 157.064392 169162.828125 157.075638 181431.046875 158.090134 866076.3125 158.117401 147881344.0 158.145035 921489.625 163.075073 2931647.75 172.075272 1258484.0 175.086365 19547750.0 178.085953 335081.46875 180.101639 49517272.0 180.134613 328247.09375 182.061539 512738.28125 189.10202 1039188.25 190.085953 1636291.625 200.070389 10640332.0 203.081482 799834.1875 203.116684 661453.25 206.117401 106615.554688 217.096863 3782182.25 217.169388 1540163.0 218.080933 1652035.875 228.065659 929926.6875 235.107376 26897484.0 242.081467 127368.859375 245.067047 212165.734375 245.091934 3570747.75 245.164398 14983016.0 246.075684 223257.0 249.123291 164024.5625 260.069885 108190.554688 260.091339 7382761.0 263.102203 1472489.875 263.13858 1573127.5 273.159943 186617.359375 277.11795 4198984.5 277.190613 163843.40625 278.105072 459587.15625 287.173584 199882.28125 295.128296 6538900.0 295.155945 103622.65625 305.11261 301210.09375 305.185425 44009276.0 305.240753 173776.59375 305.258392 339959.28125 347.195648 872053.0625 365.206543 61029504.0 365.302307 325469.84375 365.327301 154704.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016350848 PEPMASS=365.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C19H28N2O5/c1-4-8-13(2)20-15(12-17(22)23)18(24)21-16(19(25)26-3)11-14-9-6-5-7-10-14/h5-7,9-10,13,15-16,20H,4,8,11-12H2,1-3H3,(H,21,24)(H,22,23) INCHIAUX=XPDBITHKSHIRGU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350848 SCANS=7821 53.493229 76084.09375 57.448559 66741.945312 58.019932 78789.46875 59.354038 71202.421875 70.029388 446681.9375 70.06601 93528.328125 71.08622 601858.0 75.212936 79873.734375 80.609627 72754.84375 88.039818 8475831.0 88.044502 119442.320312 88.047699 131094.65625 88.112633 120244.203125 91.054619 695254.25 92.548813 164567.71875 92.554138 138637.6875 103.054649 159505.484375 104.759247 82722.507812 114.127892 822704.875 116.070618 1037464.1875 120.080872 10403946.0 120.087769 141220.21875 121.064934 499092.34375 130.064941 504747.5 131.049072 412586.53125 140.106949 406418.1875 147.09137 182004.859375 158.117355 50174148.0 158.144089 287932.96875 163.07486 991578.8125 172.075684 458412.5625 173.637787 88092.867188 175.086319 7612407.5 180.101624 17141336.0 182.059769 152400.484375 189.102142 386310.375 190.085922 593225.0 200.051712 169190.859375 200.070374 3752548.5 200.084045 105173.382812 203.080963 366197.5625 203.117935 122910.734375 217.097107 1193748.0 217.169464 520944.9375 218.080856 502091.15625 228.064896 387090.5 235.082886 216002.78125 235.10733 9198709.0 245.092087 1380976.25 245.164352 5297010.0 260.091309 2451597.5 263.102356 585357.875 263.137848 650596.5 277.11792 1391274.125 278.101379 99016.929688 287.172943 125186.804688 295.128204 2102425.5 305.185333 15693580.0 305.258728 126365.820312 347.196838 286529.6875 365.206421 23371936.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350849 PEPMASS=387.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C19H28N2O5/c1-4-8-13(2)20-15(12-17(22)23)18(24)21-16(19(25)26-3)11-14-9-6-5-7-10-14/h5-7,9-10,13,15-16,20H,4,8,11-12H2,1-3H3,(H,21,24)(H,22,23) INCHIAUX=XPDBITHKSHIRGU-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350849 SCANS=7822 52.375832 2059.267578 53.702171 2378.87915 56.221779 1961.913696 58.739811 2003.719971 91.054642 16010.097656 92.057961 10028.25 92.551826 6637.338867 105.07019 62082.605469 106.073578 33817.132812 119.085426 9574.202148 120.044434 5555.556641 120.088882 6485.5625 121.04805 4382.275879 122.096367 6593.608887 133.100967 9173.009766 134.104294 4260.37207 136.110657 20691.787109 137.115219 9209.420898 150.127777 8980.566406 151.075073 3868.890625 151.131134 11743.771484 162.09169 7436.902832 163.094589 4807.023438 176.106766 18934.820312 177.110275 18920.183594 178.085541 7805.363281 179.089813 4811.927734 180.101135 3872.823242 190.109406 6303.101562 190.122406 334547.34375 191.125839 375923.375 195.076706 4427.898926 196.079132 3147.032227 201.19545 7075.384766 202.083542 491090.84375 212.067474 5869.443359 230.077164 2979.073486 237.193817 4751.262207 256.067383 4618.499023 256.094086 111595.6875 257.089539 3532.599609 258.075104 3266.211426 265.155273 16234.702148 266.15686 26934.083984 298.091583 3487.26001 300.04776 4424.785156 300.08371 188284.203125 317.108429 3848.784424 325.189728 5932.800293 327.167145 105883.578125 336.152893 2695.003418 369.177795 54335.980469 387.188324 951198.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350850 PEPMASS=297.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H24N4O3/c1-3-4-10(2)16-6-5-13(19)18-12(14(20)21)7-11-8-15-9-17-11/h8-10,12,16H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H,20,21) INCHIAUX=SXZYSKSWJYVQFP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350850 SCANS=7823 55.935558 59895.683594 58.065941 757176.6875 60.133808 54734.265625 71.086418 95863.664062 72.044998 71622.242188 73.096817 55942.113281 75.230743 50236.300781 82.053558 108557.632812 83.060852 68680.398438 90.055542 583514.25 92.55085 303523.09375 95.060898 533463.625 96.914833 67158.976562 100.105637 121074.257812 100.112396 5494990.0 102.156563 64519.964844 110.071503 19414276.0 112.087257 149062.78125 112.865807 64370.332031 122.070648 87824.078125 125.807602 63300.308594 134.071655 123964.796875 138.065903 439037.21875 142.122543 87498.875 145.3647 69604.28125 148.336334 73984.421875 152.081635 13181439.0 156.076584 14836097.0 160.132965 16275375.0 164.06778 111853.273438 164.081558 2020509.625 180.059891 115500.96875 180.076462 6186293.5 181.107971 130163.6875 182.092377 140008.125 190.895493 69565.484375 192.07634 647754.25 198.087036 21058884.0 198.124481 115883.96875 210.086975 7811656.0 227.113495 219202.46875 237.28804 68786.71875 246.811035 65432.757812 251.186966 68892.171875 278.80722 67136.59375 279.178345 84986.40625 297.191498 21932922.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350851 PEPMASS=319.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H24N4O3/c1-3-4-10(2)16-6-5-13(19)18-12(14(20)21)7-11-8-15-9-17-11/h8-10,12,16H,3-7H2,1-2H3,(H,15,17)(H,18,19)(H,20,21) INCHIAUX=SXZYSKSWJYVQFP-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350851 SCANS=7824 63.974129 5770.475098 79.792213 10230.433594 83.010857 28758.726562 85.018997 15320.759766 86.015053 8234.611328 92.54908 13470.15332 92.554619 13412.592773 95.010811 34274.679688 110.071518 40746.398438 111.670563 7190.959473 120.743912 6604.410645 132.053055 95585.90625 133.037033 78583.328125 133.832062 6429.581543 134.068893 13435.538086 158.068161 15005.578125 158.572235 7777.308105 160.047897 990148.5625 164.104263 55078.457031 174.063095 15037.608398 174.997269 35021.109375 176.079941 10219.977539 178.058411 2605031.25 182.114899 1839678.875 193.00856 35476.21875 193.025589 9431.623047 194.011032 6880.533203 201.074097 10732.208008 202.058578 27464.144531 204.074875 9839.563477 214.05925 10507.255859 214.990784 12629.560547 220.068848 582563.25 232.068878 1639503.625 257.173492 31181.59375 262.660034 8108.368652 273.168457 20573.408203 275.184052 17073.650391 297.917053 7759.816895 301.133057 8467.075195 301.161804 34773.160156 313.031128 7528.819336 319.074432 11663.233398 319.096802 21734.455078 319.173401 3892748.0 319.252136 27538.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016350852 PEPMASS=246.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Pentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C11H23N3O3/c1-3-5-8(2)14-9(10(15)16)6-4-7-13-11(12)17/h8-9,14H,3-7H2,1-2H3,(H,15,16)(H3,12,13,17)/t8?,9-/m0/s1 INCHIAUX=WTPMFBQQUZIXFD-GKAPJAKFSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350852 SCANS=7825 57.287659 13781.894531 70.060257 10378.624023 70.065826 768126.5625 71.086227 131029.195312 86.060417 8265.115234 87.091949 14347.200195 88.112572 235663.765625 92.552544 17392.792969 97.076233 25910.730469 98.060463 25741.503906 113.071129 1745069.75 114.055077 286634.84375 114.063164 16247.55957 115.086723 619520.125 116.070763 323731.875 116.078957 16499.330078 130.097519 9652.477539 131.081909 8856.860352 140.14325 25518.744141 141.065567 80915.953125 142.050186 42496.75 153.332245 7791.38916 157.169983 14073.578125 159.049408 12857.145508 159.076202 2862631.25 166.071442 13168.020508 166.085999 554271.5 166.100449 12615.849609 176.103027 40585.054688 183.149185 134404.140625 184.096649 63673.597656 185.152084 9158.589844 185.164551 523364.71875 185.181656 13343.011719 186.148605 487596.8125 200.175446 42722.078125 203.159744 8344.155273 203.175156 502493.28125 206.078613 29365.769531 228.169846 13884.879883 229.093674 15620.490234 229.107162 51373.714844 229.116776 41130.972656 229.154297 6726652.0 229.192215 38060.5 229.201385 44170.5625 229.2285 10464.660156 246.128738 25510.791016 246.180771 3649914.0 249.270569 7582.823242 END IONS BEGIN IONS TITLE=CCMSLIB00016350853 PEPMASS=268.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C11H23N3O3/c1-3-5-8(2)14-9(10(15)16)6-4-7-13-11(12)17/h8-9,14H,3-7H2,1-2H3,(H,15,16)(H3,12,13,17)/t8?,9-/m0/s1 INCHIAUX=WTPMFBQQUZIXFD-GKAPJAKFSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350853 SCANS=7826 61.422501 3606.761963 63.969872 3319.547607 66.135498 3084.18042 66.276543 3210.380127 67.039703 7391.308105 67.283623 3271.878906 73.898407 3880.181641 77.159622 3425.907227 84.005157 3549.461182 84.044998 4544.374512 86.80262 3621.864014 90.977089 108966.085938 92.047462 34329.765625 92.551376 31046.583984 100.432602 3779.984375 110.093964 9383.603516 120.042183 5376.124023 131.751129 3983.787354 137.067612 8656.413086 138.04425 15258.209961 138.052338 796726.6875 138.6978 4464.617188 151.047653 16875.800781 153.063217 1400202.625 155.07872 8942.250977 158.964066 49489.523438 164.031738 23230.865234 179.151749 38584.4375 181.058029 230355.203125 181.167191 47866.414062 189.136795 6699.163574 198.084488 143477.796875 207.14624 129215.070312 208.130463 39006.226562 222.157181 81074.570312 224.173386 25671.390625 225.156876 305064.15625 232.096939 4992.16748 233.433655 4883.78418 250.109344 6325.730469 250.152039 192985.953125 251.11525 9874.000977 251.136063 607081.6875 268.085052 11313.149414 268.102539 30608.671875 268.116516 25566.914062 268.162598 4415665.0 268.222565 27967.673828 END IONS BEGIN IONS TITLE=CCMSLIB00016350854 PEPMASS=254.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C14H23NO3/c1-4-5-10(2)15(3)9-14(18)11-6-7-12(16)13(17)8-11/h6-8,10,14,16-18H,4-5,9H2,1-3H3 INCHIAUX=VBWHTVYTLZWGHG-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350854 SCANS=7827 57.058121 6495.834473 57.809841 2140.140137 58.065979 7338.031738 59.040131 6472.231934 71.08625 12945.334961 80.225922 2575.725586 80.844261 2294.754395 81.626213 2268.858398 89.780891 2405.434814 91.054764 4770.62207 92.55146 5824.531738 100.112923 3119.633545 102.808052 2756.730469 105.070107 5232.906738 107.049393 28680.632812 107.566406 2364.046875 109.028419 4492.663086 114.128059 4105.066406 119.085716 6481.746582 120.080849 14770.771484 120.486008 2422.465088 123.044128 8130.690918 125.786247 2760.546387 129.216583 2622.031738 129.268646 2357.287354 133.052444 3715.892334 135.04393 90264.578125 136.111664 6205.619629 137.059555 33221.097656 148.075439 28713.900391 149.059677 7267.666992 151.062531 20238.394531 151.075241 19685.302734 163.074631 3832.946045 164.070328 3080.498291 165.073944 2971.84375 166.056961 17809.546875 166.062912 11735.741211 166.08609 2394438.25 166.109451 14570.692383 166.115295 17829.025391 167.070419 4448.949219 180.10141 4006.19043 182.077103 2941.501465 183.080673 4984.720215 184.08606 4416.708008 194.117218 52637.679688 205.122421 3967.223389 229.317291 2489.779297 236.100601 7259.196289 236.114838 21194.46875 236.124756 16442.191406 236.164139 2892930.75 236.203827 16013.234375 236.213638 21204.585938 236.227478 6749.608398 239.367081 2887.72876 248.225128 2812.002441 254.174561 944084.75 254.258713 21325.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016350855 PEPMASS=233.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N2O3/c1-3-4-8(2)13-7-9(14)5-6-10(12)11(15)16/h8-10,13-14H,3-7,12H2,1-2H3,(H,15,16)/t8?,9?,10-/m0/s1 INCHIAUX=VRJPKJLUDUCGKU-RTBKNWGFSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350855 SCANS=7828 55.055099 32532.955078 56.050308 22335.384766 58.27084 17717.123047 58.295582 10965.967773 58.655071 7509.893555 61.73814 7711.968262 62.98262 68673.742188 67.054581 7991.290527 71.086159 19302.457031 74.024269 35815.078125 78.977997 7905.58252 82.065697 539579.1875 84.081383 147498.28125 86.096863 12006.006836 87.903938 7996.353516 88.112503 145140.640625 92.551247 33880.757812 99.092163 22630.298828 100.076103 331998.96875 100.081467 5916.878418 100.112511 13857.208984 104.213203 7677.544922 104.992569 13173.652344 127.086853 13868.40918 128.070602 2566840.0 132.003326 61632.648438 145.09697 119378.109375 146.069122 8504.948242 146.080978 385183.09375 146.092819 14124.655273 154.158798 19218.083984 163.107422 40609.761719 169.169891 23979.996094 170.153702 169631.921875 174.05072 19454.027344 178.299423 10042.420898 180.53273 8475.90332 187.179886 19644.835938 188.164185 161998.84375 189.097534 32580.880859 191.07637 137183.5625 192.008942 8805.573242 192.024216 51663.402344 197.16507 14292.5 198.148193 35696.636719 215.076385 37943.667969 215.153854 8502.133789 215.175171 563939.875 215.196625 14281.930664 216.159027 39035.363281 233.038086 65209.933594 233.048172 32412.859375 233.086929 9456301.0 233.125366 66053.101562 233.134933 66063.132812 233.147522 31426.457031 233.185532 4674338.5 233.233078 31649.384766 233.247803 16622.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016350856 PEPMASS=255.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N2O3/c1-3-4-8(2)13-7-9(14)5-6-10(12)11(15)16/h8-10,13-14H,3-7,12H2,1-2H3,(H,15,16)/t8?,9?,10-/m0/s1 INCHIAUX=VRJPKJLUDUCGKU-RTBKNWGFSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350856 SCANS=7829 52.34626 3495.064941 56.280251 3099.077393 61.857029 3221.885254 62.98259 8422.707031 63.79097 6000.461426 70.228416 3192.259033 90.541054 3730.275635 92.547417 7769.961426 92.553123 16091.655273 104.982101 5967.308105 104.992607 288304.0 110.021439 13560.516602 114.127968 95110.84375 132.003159 1640023.75 132.018997 5618.232422 132.023926 12945.358398 133.006439 12845.25 141.495148 4056.9646 150.052414 106852.34375 162.013138 22382.060547 166.071609 23834.810547 166.083893 5906.699219 167.08017 31525.957031 168.062851 66720.9375 174.01355 12591.047852 184.107956 32604.523438 185.090012 8531.533203 191.151794 16469.873047 191.988098 18411.050781 191.995911 16583.214844 192.024063 2857528.0 192.06105 17977.648438 193.02829 37258.933594 193.044128 6338.42334 209.162125 51889.515625 210.033661 5901.795898 211.177322 9455.858398 212.104111 41248.5 219.146378 56828.253906 220.130447 44865.21875 226.11734 9227.356445 237.156967 1044233.625 238.139709 8292.22168 255.146255 93192.453125 255.167526 1813619.25 255.239059 6919.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016350857 PEPMASS=233.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C11H24N2O3/c1-3-4-8(2)13-10(11(15)16)6-5-9(14)7-12/h8-10,13-14H,3-7,12H2,1-2H3,(H,15,16)/t8?,9?,10-/m0/s1 INCHIAUX=WHEPVAOILJFBGA-RTBKNWGFSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350857 SCANS=7830 55.055099 32532.955078 56.050308 22335.384766 58.27084 17717.123047 58.295582 10965.967773 58.655071 7509.893555 61.73814 7711.968262 62.98262 68673.742188 67.054581 7991.290527 71.086159 19302.457031 74.024269 35815.078125 78.977997 7905.58252 82.065697 539579.1875 84.081383 147498.28125 86.096863 12006.006836 87.903938 7996.353516 88.112503 145140.640625 92.551247 33880.757812 99.092163 22630.298828 100.076103 331998.96875 100.081467 5916.878418 100.112511 13857.208984 104.213203 7677.544922 104.992569 13173.652344 127.086853 13868.40918 128.070602 2566840.0 132.003326 61632.648438 145.09697 119378.109375 146.069122 8504.948242 146.080978 385183.09375 146.092819 14124.655273 154.158798 19218.083984 163.107422 40609.761719 169.169891 23979.996094 170.153702 169631.921875 174.05072 19454.027344 178.299423 10042.420898 180.53273 8475.90332 187.179886 19644.835938 188.164185 161998.84375 189.097534 32580.880859 191.07637 137183.5625 192.008942 8805.573242 192.024216 51663.402344 197.16507 14292.5 198.148193 35696.636719 215.076385 37943.667969 215.153854 8502.133789 215.175171 563939.875 215.196625 14281.930664 216.159027 39035.363281 233.038086 65209.933594 233.048172 32412.859375 233.086929 9456301.0 233.125366 66053.101562 233.134933 66063.132812 233.147522 31426.457031 233.185532 4674338.5 233.233078 31649.384766 233.247803 16622.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016350858 PEPMASS=255.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Pentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C11H24N2O3/c1-3-4-8(2)13-10(11(15)16)6-5-9(14)7-12/h8-10,13-14H,3-7,12H2,1-2H3,(H,15,16)/t8?,9?,10-/m0/s1 INCHIAUX=WHEPVAOILJFBGA-RTBKNWGFSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350858 SCANS=7831 52.34626 3495.064941 56.280251 3099.077393 61.857029 3221.885254 62.98259 8422.707031 63.79097 6000.461426 70.228416 3192.259033 90.541054 3730.275635 92.547417 7769.961426 92.553123 16091.655273 104.982101 5967.308105 104.992607 288304.0 110.021439 13560.516602 114.127968 95110.84375 132.003159 1640023.75 132.018997 5618.232422 132.023926 12945.358398 133.006439 12845.25 141.495148 4056.9646 150.052414 106852.34375 162.013138 22382.060547 166.071609 23834.810547 166.083893 5906.699219 167.08017 31525.957031 168.062851 66720.9375 174.01355 12591.047852 184.107956 32604.523438 185.090012 8531.533203 191.151794 16469.873047 191.988098 18411.050781 191.995911 16583.214844 192.024063 2857528.0 192.06105 17977.648438 193.02829 37258.933594 193.044128 6338.42334 209.162125 51889.515625 210.033661 5901.795898 211.177322 9455.858398 212.104111 41248.5 219.146378 56828.253906 220.130447 44865.21875 226.11734 9227.356445 237.156967 1044233.625 238.139709 8292.22168 255.146255 93192.453125 255.167526 1813619.25 255.239059 6919.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016350859 PEPMASS=215.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCCNC(C)=O INCHI=InChI=1S/C12H26N2O/c1-4-8-11(2)13-9-6-5-7-10-14-12(3)15/h11,13H,4-10H2,1-3H3,(H,14,15) INCHIAUX=UHWYJTAONJQVIC-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350859 SCANS=7832 53.802071 2263035.5 55.562778 377871.1875 59.980839 471111.8125 60.045269 2925940.5 63.227692 430768.5625 69.070663 2986010.5 70.267517 441670.96875 71.086189 3373118.25 72.041229 1174688.625 72.045067 17256186.0 84.081139 852384.625 86.096977 85269896.0 88.112587 1400361.0 92.550323 2397424.25 99.607628 533765.0 100.931236 523763.78125 103.123283 2119188.0 128.087494 1254848.625 128.107025 216493168.0 140.825684 556321.0625 145.133423 167107520.0 149.728241 575545.8125 154.159943 463780.5 156.174454 17589870.0 215.119156 822080.4375 215.156296 2325090.5 215.16832 6714517.5 215.177704 3600607.75 215.211594 898537600.0 215.245956 5449672.5 215.254608 5723781.0 215.267426 1902685.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350860 PEPMASS=215.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCCCCNC(C)=O INCHI=InChI=1S/C12H26N2O/c1-4-8-11(2)13-9-6-5-7-10-14-12(3)15/h11,13H,4-10H2,1-3H3,(H,14,15) INCHIAUX=UHWYJTAONJQVIC-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350860 SCANS=7833 50.14299 177596.75 53.80209 634288.1875 56.56646 172630.1875 60.0453 734315.0625 69.070663 808401.75 71.086327 1410509.75 72.045097 5185099.0 72.419006 180786.140625 86.097 30102184.0 88.112762 450162.375 92.549156 343005.875 96.081909 216470.359375 99.270943 210241.5 103.123413 911166.375 116.08699 235821.5625 128.087387 347734.75 128.10704 70230504.0 133.904343 196089.109375 139.215195 205316.34375 145.133438 54800128.0 156.174393 5182927.5 173.201355 213613.484375 184.260406 201241.609375 197.651657 205321.140625 215.168533 2109399.75 215.178513 1701914.25 215.211609 281404096.0 215.24617 1456279.875 215.254578 1755476.625 215.267593 737161.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350861 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-5-7(2)11-9(10(13)14)6-15-8(3)12/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=IBDHRQBJIBIDKM-NETXQHHPSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350861 SCANS=7834 59.36512 80917.046875 59.45665 77756.492188 60.04237 150823.75 60.0452 2039746.125 70.026207 78252.820312 70.029297 466893.46875 71.086227 2793217.0 79.609123 93980.054688 81.162781 92902.507812 84.044937 257538.15625 85.069077 82518.742188 86.76609 89849.109375 88.039818 32577356.0 88.050919 199523.046875 88.112663 186186.1875 92.551407 131399.90625 99.016937 88607.273438 102.055313 3500088.0 106.05014 23072138.0 112.112221 397998.09375 125.556282 94926.476562 127.832176 87299.640625 130.049835 8903875.0 130.122269 120866.320312 131.023605 90278.28125 131.033798 5840040.5 131.043854 153922.390625 131.048477 114354.703125 140.107193 212207.96875 148.060211 20819956.0 148.08461 125395.835938 158.117355 26243150.0 172.132843 1915828.625 176.12796 1707551.0 218.095108 146397.921875 218.138382 31775236.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350862 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-5-7(2)11-9(10(13)14)6-15-8(3)12/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=IBDHRQBJIBIDKM-NETXQHHPSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350862 SCANS=7835 54.533661 19991.224609 59.842838 25016.867188 60.042381 42048.695312 60.045219 583783.8125 68.907883 28211.328125 70.029579 108790.015625 71.083183 20576.775391 71.086243 839440.9375 71.09021 41890.296875 72.378021 27647.832031 73.453522 25282.576172 73.702927 21530.052734 84.045067 103359.71875 88.039833 9076405.0 88.112694 58161.535156 89.310188 23479.78125 92.551689 71733.585938 96.195763 29363.699219 102.049744 23452.640625 102.055298 921431.0 103.039207 38718.46875 106.050163 6382097.0 112.112297 111379.273438 128.154663 27765.982422 130.035553 45402.554688 130.049835 2488376.75 130.123001 46870.75 131.026413 33374.984375 131.033813 1608434.125 131.043961 39739.5625 140.106567 46938.429688 148.051208 109220.875 148.060242 5382407.5 158.107086 105364.398438 158.117355 7054803.5 172.13295 549340.375 176.127945 476553.96875 200.165741 26316.267578 218.094666 42888.578125 218.138397 8047095.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350863 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-5-7(2)11-9(10(13)14)6-15-8(3)12/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=IBDHRQBJIBIDKM-NETXQHHPSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350863 SCANS=7836 50.03315 121027.359375 56.265411 97073.179688 60.045181 2279720.75 70.02935 457708.53125 71.08622 3799118.25 73.476624 97440.695312 75.182999 115470.367188 81.626106 114360.390625 84.044983 511352.0625 88.039787 39085396.0 88.112633 224000.375 92.551178 241254.390625 102.048378 198030.90625 102.05526 4290200.0 103.039421 167815.96875 106.050117 26911976.0 112.112198 408286.96875 120.080833 1472893.75 127.684013 112030.578125 130.049805 10520815.0 130.122192 192571.015625 131.018921 152728.875 131.033783 6813113.5 131.043823 198355.078125 131.048645 136841.875 138.091568 225618.015625 140.106918 365661.0 148.060181 23232168.0 158.11731 28957176.0 172.132843 2561111.25 176.127625 1972715.0 218.138336 32321530.0 220.727768 131910.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350864 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-5-7(2)11-9(10(13)14)6-15-8(3)12/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=IBDHRQBJIBIDKM-NETXQHHPSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350864 SCANS=7837 60.045189 2737145.5 60.048019 298825.875 70.029427 487061.625 71.082481 290590.0625 71.086189 4180595.75 79.727463 150305.71875 83.1632 145628.8125 84.044884 529112.5 88.039803 43664184.0 88.112671 282344.53125 92.553802 622557.1875 102.055267 5407917.5 102.097107 146699.859375 103.039452 149427.78125 106.050133 31157416.0 106.870033 166282.828125 109.753014 133456.25 112.11219 451484.78125 112.903473 147885.84375 120.080872 188428.734375 130.049805 11308418.0 130.122467 371703.03125 131.023621 192839.40625 131.033752 8273053.5 140.106964 388152.34375 148.060211 28738108.0 158.117325 36734932.0 172.13295 2501841.0 176.127884 2633400.5 192.657028 161884.203125 192.677505 155583.28125 218.094727 240174.546875 218.138351 43979284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350865 PEPMASS=240.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-5-7(2)11-9(10(13)14)6-15-8(3)12/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=IBDHRQBJIBIDKM-NETXQHHPSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350865 SCANS=7838 51.182369 1362.415527 73.029091 1793.277588 74.81295 1573.491699 75.785896 1756.104858 75.953842 1652.960693 83.010918 2073.315674 91.054497 1772.234497 92.549339 2847.07959 92.554649 1909.78064 96.583847 1747.082275 105.069923 3292.122559 114.127892 4887.257324 116.779831 1732.137085 130.762863 2080.37915 137.059341 2330.785889 141.073471 3137.021729 151.075104 34606.292969 152.078613 15016.117188 153.081009 19902.28125 166.085983 22992.234375 180.099594 20230.425781 192.098175 2342.885986 211.078552 3764.505127 222.110352 38349.101562 222.148239 62108.4375 240.120667 27333.521484 240.155319 21649.876953 240.183716 6994.680176 240.268158 5209.164551 END IONS BEGIN IONS TITLE=CCMSLIB00016350866 PEPMASS=208.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCC(O)c1ccccc1 INCHI=InChI=1S/C13H21NO/c1-3-7-11(2)14-10-13(15)12-8-5-4-6-9-12/h4-6,8-9,11,13-15H,3,7,10H2,1-2H3 INCHIAUX=SIPNPPSPGKAYRV-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350866 SCANS=7839 54.633049 77078.296875 60.220249 80771.539062 71.086189 1456523.625 77.039581 203405.828125 82.651268 112006.4375 91.054764 269966.6875 92.548409 126993.710938 92.55378 217927.203125 93.070328 484361.65625 103.054428 846396.75 105.070038 264619.5 110.627327 91144.703125 120.062828 501013.875 120.08091 89866224.0 120.09893 576456.5 138.846405 101170.28125 143.648239 99787.382812 148.111893 2133452.25 190.113419 154742.421875 190.122772 447007.71875 190.158798 70303120.0 190.18605 355290.5 190.194595 481310.71875 208.116592 108582.0625 208.169327 19731028.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350867 PEPMASS=212.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C7H18NO4P/c1-3-4-7(2)8-5-6-12-13(9,10)11/h7-8H,3-6H2,1-2H3,(H2,9,10,11) INCHIAUX=POPZSSYMEOTBMS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350867 SCANS=7840 68.050308 8900.229492 70.065666 7948.773926 74.402977 1771.720337 81.034012 2394.230225 86.060402 2196.163086 92.549812 8668.663086 114.055092 28326.894531 114.127892 219250.4375 143.520966 2021.653809 163.056259 2603.815674 173.165222 3655.775391 178.735718 1942.411133 212.104919 39714.179688 212.139343 7765.683594 212.236755 4281.500977 END IONS BEGIN IONS TITLE=CCMSLIB00016350868 PEPMASS=212.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C7H18NO4P/c1-3-4-7(2)8-5-6-12-13(9,10)11/h7-8H,3-6H2,1-2H3,(H2,9,10,11) INCHIAUX=POPZSSYMEOTBMS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350868 SCANS=7841 52.512989 1704.243042 52.90287 1988.796997 58.053822 1640.684692 71.086189 5970.227539 81.033974 4840.649902 92.552467 13067.31543 114.096832 2349.981934 114.127907 1117859.625 114.144218 8172.629395 114.149178 2809.683594 122.096443 1921.559082 141.246475 2063.025635 151.038742 4768.890137 188.095749 2260.258789 194.080688 3534.829346 194.117691 5829.23877 212.10495 183944.8125 212.14032 6565.811523 212.236252 2683.208984 228.56781 2011.039307 END IONS BEGIN IONS TITLE=CCMSLIB00016350869 PEPMASS=212.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C7H18NO4P/c1-3-4-7(2)8-5-6-12-13(9,10)11/h7-8H,3-6H2,1-2H3,(H2,9,10,11) INCHIAUX=POPZSSYMEOTBMS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350869 SCANS=7842 56.721039 3665.531738 71.086258 30376.152344 71.982826 19360.509766 76.459557 4177.94043 86.015312 30937.666016 90.439774 3158.006592 92.552643 7411.583496 109.79248 4101.396973 114.11113 23959.251953 114.115044 14510.550781 114.127937 3717110.25 114.14444 25562.669922 129.559052 3560.929443 142.026672 9827.043945 151.038864 3778.079102 172.996735 4061.673828 184.526901 3702.069336 197.077759 4262.696777 212.104416 657278.125 222.720306 4462.946777 END IONS BEGIN IONS TITLE=CCMSLIB00016350870 PEPMASS=234.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)NCCOP(=O)(O)O INCHI=InChI=1S/C7H18NO4P/c1-3-4-7(2)8-5-6-12-13(9,10)11/h7-8H,3-6H2,1-2H3,(H2,9,10,11) INCHIAUX=POPZSSYMEOTBMS-UHFFFAOYSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350870 SCANS=7843 55.282661 29698.146484 56.35965 28171.574219 56.845901 28762.585938 71.086212 86868.078125 83.733429 41115.671875 92.548843 42346.136719 92.553802 77597.710938 114.127869 17049392.0 114.144211 111718.851562 120.947968 104412.71875 120.966164 14478919.0 120.984207 107317.9375 127.612 33545.488281 132.023987 36957.171875 132.13797 44347.113281 136.109634 112157.492188 138.976517 329426.40625 141.499268 35399.09375 161.991867 64198.316406 177.60788 39206.238281 194.963867 40396.835938 234.086182 1990035.375 252.095673 47822.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016350871 PEPMASS=256.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO6P/c1-3-4-6(2)9-7(8(10)11)5-15-16(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14)/t6?,7-/m0/s1 INCHIAUX=VDQWHSGUFQVUDJ-MLWJPKLSSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:2721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350871 SCANS=7844 50.34169 4013.992432 56.050251 24324.080078 57.070709 8183.385742 69.151497 4174.031738 70.029373 33259.421875 71.086212 92458.140625 84.04464 5670.989746 85.016052 4780.463379 88.039833 1408395.125 92.54966 9162.694336 92.554649 4863.629883 102.055367 112957.3125 104.917061 4718.15625 112.112221 93246.789062 140.010605 6324.848633 140.106934 67939.0625 158.090591 34654.460938 158.096436 40244.292969 158.117386 5730889.5 186.01561 26588.726562 194.326797 5181.487305 210.08876 18546.916016 227.386642 5569.95459 238.157257 6298.764648 252.713531 5812.908691 256.094116 637890.9375 256.166931 7697.366211 256.300018 15556.208008 END IONS BEGIN IONS TITLE=CCMSLIB00016350872 PEPMASS=278.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO6P/c1-3-4-6(2)9-7(8(10)11)5-15-16(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14)/t6?,7-/m0/s1 INCHIAUX=VDQWHSGUFQVUDJ-MLWJPKLSSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:2672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350872 SCANS=7845 72.68322 2258.877441 73.155777 1642.586548 75.673813 1841.638428 88.03981 12621.28125 92.553574 6424.612305 103.362473 2732.651123 106.408577 2162.934814 114.127808 4179.611816 119.189743 2156.125977 120.080719 15514.05957 120.966217 220317.875 120.972618 4947.402832 121.065392 2026.545776 124.109749 12705.28125 136.10939 22106.824219 138.976593 7648.126465 152.105164 5011.734375 154.119965 7232.950684 158.117249 33973.027344 161.660873 1935.251221 180.099243 433705.84375 228.182236 2011.420654 254.136627 2552.886719 260.236694 10334.894531 278.076782 26066.017578 278.247772 12279.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016350873 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C9H20NO6P/c1-4-5-6(2)10-8(9(11)12)7(3)16-17(13,14)15/h6-8,10H,4-5H2,1-3H3,(H,11,12)(H2,13,14,15)/t6?,7-,8+/m1/s1 INCHIAUX=UYTIANPBKIMXJD-VVXQKDJTSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350873 SCANS=7846 56.047562 135507.046875 56.05035 3655650.75 56.052509 59602.78125 57.034309 199405.09375 58.065819 125552.226562 65.604187 71264.835938 67.087181 81827.304688 71.086243 1419734.375 71.182037 70300.78125 71.487457 96369.757812 74.024643 106854.132812 74.060623 143376.9375 78.073128 73277.734375 84.044952 1484242.125 92.552963 119741.703125 93.058289 77559.101562 102.055321 25547068.0 126.120377 73329.117188 126.127823 3218317.75 128.142792 114566.039062 130.086044 234783.40625 154.109558 135306.28125 154.122467 4344212.5 159.470734 85211.273438 164.282745 89612.085938 172.093719 329647.34375 172.102219 1065240.5 172.108414 845431.625 172.132996 140696736.0 172.157532 822655.625 172.163834 990495.375 172.172791 290647.125 172.18129 163304.015625 200.031555 122308.289062 224.104492 196520.765625 270.109619 8712122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350874 PEPMASS=292.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2-Pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C9H20NO6P/c1-4-5-6(2)10-8(9(11)12)7(3)16-17(13,14)15/h6-8,10H,4-5H2,1-3H3,(H,11,12)(H2,13,14,15)/t6?,7-,8+/m1/s1 INCHIAUX=UYTIANPBKIMXJD-VVXQKDJTSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:2604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350874 SCANS=7847 51.35392 3623.069336 53.749531 3113.72998 56.05014 11510.245117 58.065929 3330.701172 71.086166 5243.789062 72.374168 2842.192139 84.044853 4041.533936 92.552254 9241.882812 102.055313 79274.585938 102.061661 2275.953369 102.677567 2833.834229 105.869217 2956.757324 106.236748 2951.395264 120.966187 172138.1875 120.972672 2750.727783 120.975128 4002.982178 126.127342 11325.28418 128.143051 10439.616211 134.09639 6658.973633 138.125137 226407.890625 144.138916 4047.083252 150.125183 99247.492188 154.122192 11562.680664 156.135513 6115.48877 160.339539 3430.100342 166.119904 20198.222656 168.135666 242483.5625 172.132965 370683.5625 172.148621 6258.738281 194.077911 21607.730469 194.085617 11938.927734 194.114975 3045701.0 194.151398 22444.232422 194.173035 5409.711914 194.193954 4941.880371 212.125305 11884.037109 235.14209 6593.350098 274.250916 3482.775146 292.091461 252893.203125 292.264618 7894.657715 END IONS BEGIN IONS TITLE=CCMSLIB00016350875 PEPMASS=332.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_2-Pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C14H22NO6P/c1-3-4-10(2)15-13(14(16)17)9-11-5-7-12(8-6-11)21-22(18,19)20/h5-8,10,13,15H,3-4,9H2,1-2H3,(H,16,17)(H2,18,19,20)/t10?,13-/m0/s1 INCHIAUX=DPIABLXAYVCKOO-HQVZTVAUSA-N PUBMED=2-Pentanone_Amine_batch3_P3_E7.mzML:scan:2602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350875 SCANS=7848 71.08625 4221.132324 99.281174 2143.081299 118.065376 14726.791992 119.77462 2355.623535 136.075638 7541.771484 155.71492 2811.22583 164.358215 2508.42627 199.015259 61576.488281 203.009888 5029.638184 216.041733 472763.125 217.025574 14663.84082 227.010208 7837.452148 234.053207 14999.644531 245.020691 30444.978516 262.04715 98438.351562 263.031586 6798.884766 280.057007 15380.418945 286.119324 23618.167969 332.125122 118709.804688 332.165222 4052.621826 END IONS BEGIN IONS TITLE=CCMSLIB00016350876 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c1-9(2,8(11)12)10-7-5-3-4-6-7/h7,10H,3-6H2,1-2H3,(H,11,12) INCHIAUX=DFTZSHZOTLFTJU-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350876 SCANS=7849 50.00663 5829.52832 51.96183 6174.665527 58.774769 6276.483398 59.097569 7826.426758 69.034111 36686.082031 69.070633 122626.671875 86.060547 571836.25 86.064987 5838.964355 86.077591 28295.689453 86.096848 112068.960938 87.039124 18650.9375 87.04454 696367.875 87.048683 10227.006836 87.050117 16963.583984 87.948303 7163.929199 92.454338 7208.645996 92.55378 26869.091797 94.72596 6213.185547 104.070862 334831.90625 114.091599 55180.335938 131.117828 46938.730469 172.102463 29387.839844 172.132919 4225188.0 172.164108 28304.208984 173.128479 12175.77832 178.531876 7652.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016350877 PEPMASS=172.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC1CCCC1)C(=O)O INCHI=InChI=1S/C9H17NO2/c1-9(2,8(11)12)10-7-5-3-4-6-7/h7,10H,3-6H2,1-2H3,(H,11,12) INCHIAUX=DFTZSHZOTLFTJU-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350877 SCANS=7850 51.259109 1592.741211 52.479038 1707.905029 58.995461 1707.837158 66.398163 1802.898804 68.726089 1791.565796 69.03421 10496.203125 69.070602 33078.777344 69.100273 1591.59021 75.018272 3263.707031 75.026993 606268.3125 75.035759 3276.84082 76.030403 4495.851562 78.157677 1747.907593 84.716042 1841.895508 86.060623 141306.078125 86.096977 27107.335938 87.03907 5227.479004 87.044601 193935.40625 92.053368 145658.4375 92.553307 6745.972656 104.06546 1972.724243 104.070938 85393.039062 106.816902 1987.603394 114.09156 22432.75 131.117874 12190.727539 138.277725 2125.906982 172.102402 7756.769531 172.108444 6524.541016 172.132996 1163501.75 172.156448 4387.202148 172.164017 8982.03125 172.206039 5927.932129 177.097107 2175.067871 END IONS BEGIN IONS TITLE=CCMSLIB00016350878 PEPMASS=198.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC2CCCC2)CCCC1 INCHI=InChI=1S/C11H19NO2/c13-10(14)11(7-3-4-8-11)12-9-5-1-2-6-9/h9,12H,1-8H2,(H,13,14) INCHIAUX=NAGNGGFPGNQAMN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350878 SCANS=7851 51.99638 1858.127319 52.183441 1432.86438 54.510101 1468.605835 69.070633 17202.091797 70.479019 1694.97998 84.081337 188492.015625 84.088531 2962.613525 90.689827 1913.053467 92.550797 2760.509766 94.347343 1975.928711 96.068283 2924.689453 97.076233 2491.888184 100.112106 7278.878906 109.075867 4317.53418 113.059807 2021.759155 114.0914 4682.336914 116.414627 1886.643921 121.093292 2861.842529 130.086197 170287.453125 130.095139 2614.790039 132.112595 1992.825195 139.12233 3861.034912 143.153137 2958.296631 149.753448 1786.752563 152.143219 76815.210938 154.13324 4867.099121 159.149475 10670.15918 159.185089 2409.095215 171.165054 4177.06543 198.120361 4705.976074 198.124741 5880.674316 198.147781 422792.0625 198.197464 4571.077637 198.218918 2584.858887 END IONS BEGIN IONS TITLE=CCMSLIB00016350879 PEPMASS=146.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNC1CCCC1 INCHI=InChI=1S/C7H15NS/c9-6-5-8-7-3-1-2-4-7/h7-9H,1-6H2 INCHIAUX=ZQLDIRGJHQCJQJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350879 SCANS=7852 61.011478 16216820.0 69.070587 5698808.0 74.023872 224776.1875 78.033638 221220.25 78.037849 3771534.0 85.80381 201908.1875 86.09697 21293972.0 86.101357 231406.03125 86.104622 322557.0625 92.552353 942459.8125 112.112198 476424.3125 118.068298 331545.375 129.073273 666198.75 131.597687 264692.28125 146.075485 646759.4375 146.099625 81184000.0 146.12355 561743.4375 146.143509 303665.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350880 PEPMASS=146.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNC1CCCC1 INCHI=InChI=1S/C7H15NS/c9-6-5-8-7-3-1-2-4-7/h7-9H,1-6H2 INCHIAUX=ZQLDIRGJHQCJQJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350880 SCANS=7853 51.35519 1523.395752 58.065948 2831.27417 58.995739 1801.045532 61.00843 2805.984375 61.01149 76502.492188 65.118233 1440.0802 67.451103 1404.099609 69.070633 24084.144531 70.536133 1386.709229 72.081322 4933.600586 73.084862 2684.360596 78.037857 18502.8125 79.265617 1436.028564 84.081177 1855.277466 86.096977 113203.9375 86.101334 1318.946899 86.990402 2237.861328 100.075867 11693.646484 100.112297 7320.02002 101.07135 4015.035889 101.115799 2607.95752 103.123398 3108.353271 105.074348 1812.402344 112.11216 3988.67334 113.159897 1679.822266 115.09465 2350.349854 118.068893 17105.974609 128.070709 2323.415283 128.10672 2938.177246 129.073074 2020.542114 129.147247 3836.087402 146.063309 11860.625977 146.080917 19558.53125 146.09964 448139.71875 146.118149 12414.647461 146.137299 3434.383301 146.172928 2104.846191 END IONS BEGIN IONS TITLE=CCMSLIB00016350881 PEPMASS=146.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNC1CCCC1 INCHI=InChI=1S/C7H15NS/c9-6-5-8-7-3-1-2-4-7/h7-9H,1-6H2 INCHIAUX=ZQLDIRGJHQCJQJ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350881 SCANS=7854 57.644371 35681.699219 61.011501 2605202.5 62.807259 40609.335938 65.458366 37290.730469 69.070648 1153300.5 71.061073 41708.894531 73.731956 39751.53125 78.034081 54382.042969 78.037849 568491.5625 86.097031 4122788.25 87.100471 59586.140625 88.561813 41782.691406 92.552338 187978.546875 112.112267 109136.9375 118.068489 54698.425781 121.531288 41441.527344 129.07309 102388.382812 129.110565 55371.664062 146.099716 16157620.0 146.124512 110858.085938 146.12793 64127.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350882 PEPMASS=190.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC1CCCC1 INCHI=InChI=1S/C8H15NO2S/c10-8(11)7(5-12)9-6-3-1-2-4-6/h6-7,9,12H,1-5H2,(H,10,11) INCHIAUX=KVXVGJYMHKJBMQ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350882 SCANS=7855 56.05014 3613.040039 61.01128 5014.926758 72.08152 12130.987305 73.007301 2875.557861 73.011337 64594.335938 74.024117 1841.976807 79.884453 1481.356445 88.022148 2773.706299 90.037613 9514.392578 98.096603 3228.146973 99.026611 1687.867188 100.039337 2307.73291 101.042137 7584.907227 102.037529 2764.567627 102.055191 10428.744141 102.773682 1573.362915 103.058151 11475.075195 116.070572 3226.676025 122.026909 2455.619141 127.057388 10857.96582 129.13826 2281.668945 134.026947 6571.51709 144.084 76835.671875 145.019943 4231.373047 145.031662 133066.171875 145.043732 3241.832031 148.042435 3429.608887 162.574142 2115.35791 163.156433 2104.133545 172.078812 8148.304688 173.063354 8953.254883 190.08934 105161.546875 190.133652 2462.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016350883 PEPMASS=143.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC1CCCC1 INCHI=InChI=1S/C8H18N2/c9-6-3-7-10-8-4-1-2-5-8/h8,10H,1-7,9H2 INCHIAUX=KFICFRXVWYPCCL-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350883 SCANS=7856 51.004822 2703.055908 56.050308 27928.837891 58.063389 4609.700684 58.06599 42837.484375 61.231991 2613.140625 67.055054 6530.559082 67.616333 2541.242676 69.066849 4229.822754 69.070602 69624.617188 74.797508 3387.323975 75.092377 378807.25 84.081367 102145.382812 87.78904 2748.431641 91.219971 2716.992188 92.551003 5375.27002 98.096397 3516.25415 101.107719 644155.1875 102.010513 4803.419922 102.110977 4070.903809 102.128151 3164.091309 134.519608 2569.612549 143.036774 27428.064453 143.081161 4239.118164 143.117798 22375.902344 143.15419 667033.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350884 PEPMASS=143.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC1CCCC1 INCHI=InChI=1S/C8H18N2/c9-6-3-7-10-8-4-1-2-5-8/h8,10H,1-7,9H2 INCHIAUX=KFICFRXVWYPCCL-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350884 SCANS=7857 58.063068 72517.09375 58.065979 1702212.5 58.068329 24604.611328 69.070557 355516.375 74.665497 32485.742188 75.092438 81152.789062 86.09697 108392.117188 92.549797 62646.003906 92.554642 35714.644531 98.096878 460181.0625 114.572807 33864.414062 126.127769 14809168.0 126.146843 85078.90625 143.130737 104182.359375 143.154175 15477600.0 143.177124 78803.578125 147.271484 32554.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016350885 PEPMASS=143.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC1CCCC1 INCHI=InChI=1S/C8H18N2/c9-6-3-7-10-8-4-1-2-5-8/h8,10H,1-7,9H2 INCHIAUX=KFICFRXVWYPCCL-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350885 SCANS=7858 56.050179 14751.936523 58.065979 24300.396484 66.534332 3407.12915 69.070618 41620.480469 73.214149 3428.97998 75.000137 7447.038086 75.092369 222835.46875 76.076012 5528.54541 84.076523 2982.139648 84.081383 58956.976562 92.55043 13288.326172 92.555893 6168.561523 98.09687 8913.185547 101.107697 343006.59375 101.113022 5504.776855 101.114677 7761.235352 102.010803 44868.335938 104.777229 3472.478516 111.858269 2882.686279 116.02623 5638.865234 126.090843 7790.230957 132.548355 3242.36377 143.036972 210905.6875 143.048431 6305.331055 143.117828 41811.464844 143.15419 360196.71875 144.138153 66927.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016350886 PEPMASS=271.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CCCC1 INCHI=InChI=1S/C13H26N4O2/c1-15-13(17(2)10-6-3-4-7-10)16-9-5-8-11(14)12(18)19/h10-11H,3-9,14H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1 INCHIAUX=AZUYBSOSILMWEZ-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350886 SCANS=7859 55.08794 11071.373047 66.029716 11627.755859 67.802254 15923.633789 69.070778 26906.195312 70.065842 335913.0 71.049721 14944.110352 71.06115 61744.75 72.08149 349935.75 74.256828 11322.061523 84.033791 11043.327148 86.097076 35270.273438 88.07608 15777.804688 88.087433 1235135.125 88.091637 24872.107422 92.554359 32425.126953 92.716301 13903.209961 95.455872 12027.323242 97.076157 45905.550781 98.060471 29747.435547 113.071083 142854.703125 114.091621 59409.386719 115.086678 156250.75 116.070763 489806.78125 116.078987 23783.685547 131.117691 165554.703125 138.127457 252707.84375 140.118515 47330.066406 140.131805 24620.142578 140.143188 1359714.625 141.092529 21073.988281 141.102173 146009.265625 142.133789 182181.609375 158.092392 55967.175781 158.128586 1441168.375 159.348099 14086.551758 165.137421 30419.265625 166.12233 25147.605469 168.113327 20071.556641 180.148239 14087.091797 181.133118 47036.386719 182.164978 353878.25 182.180969 18331.201172 183.149002 373404.625 183.164536 26806.044922 184.133026 2190117.0 186.123535 91011.054688 194.241455 12932.211914 201.159912 26851.095703 203.150055 20326.945312 225.206085 21542.414062 226.154526 404120.0 226.190399 32704.054688 227.222733 111066.28125 253.202438 76300.546875 254.284332 165815.265625 271.151215 49731.214844 271.165009 31002.384766 271.212341 8181978.0 271.27356 58184.667969 271.310303 77172.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016350887 PEPMASS=293.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CCCC1 INCHI=InChI=1S/C13H26N4O2/c1-15-13(17(2)10-6-3-4-7-10)16-9-5-8-11(14)12(18)19/h10-11H,3-9,14H2,1-2H3,(H,15,16)(H,18,19)/t11-/m0/s1 INCHIAUX=AZUYBSOSILMWEZ-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350887 SCANS=7860 51.014648 1611.067383 67.061363 2025.62085 74.902496 1803.150879 75.347397 1733.028809 85.255127 1784.755249 88.087601 2120.762939 92.113091 1817.719849 92.548843 4677.401367 92.554779 4330.505371 160.110153 3575.388672 188.073669 3801.430908 190.095215 4677.32959 194.164047 4600.202148 203.115387 2872.042236 205.131332 19692.296875 206.114929 114638.523438 206.134689 4096.356445 218.146271 16135.211914 230.127136 3135.478271 248.136475 40146.914062 252.063431 7837.672852 257.137024 3720.546875 275.149017 13654.376953 275.183777 40458.519531 293.13678 2189.204834 293.194366 85330.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016350888 PEPMASS=271.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CCCC1)C(=O)O)NC INCHI=InChI=1S/C13H26N4O2/c1-14-13(15-2)16-9-5-8-11(12(18)19)17-10-6-3-4-7-10/h10-11,17H,3-9H2,1-2H3,(H,18,19)(H2,14,15,16)/t11-/m0/s1 INCHIAUX=HJBWEDUSQKTPRV-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350888 SCANS=7861 55.08794 11071.373047 66.029716 11627.755859 67.802254 15923.633789 69.070778 26906.195312 70.065842 335913.0 71.049721 14944.110352 71.06115 61744.75 72.08149 349935.75 74.256828 11322.061523 84.033791 11043.327148 86.097076 35270.273438 88.07608 15777.804688 88.087433 1235135.125 88.091637 24872.107422 92.554359 32425.126953 92.716301 13903.209961 95.455872 12027.323242 97.076157 45905.550781 98.060471 29747.435547 113.071083 142854.703125 114.091621 59409.386719 115.086678 156250.75 116.070763 489806.78125 116.078987 23783.685547 131.117691 165554.703125 138.127457 252707.84375 140.118515 47330.066406 140.131805 24620.142578 140.143188 1359714.625 141.092529 21073.988281 141.102173 146009.265625 142.133789 182181.609375 158.092392 55967.175781 158.128586 1441168.375 159.348099 14086.551758 165.137421 30419.265625 166.12233 25147.605469 168.113327 20071.556641 180.148239 14087.091797 181.133118 47036.386719 182.164978 353878.25 182.180969 18331.201172 183.149002 373404.625 183.164536 26806.044922 184.133026 2190117.0 186.123535 91011.054688 194.241455 12932.211914 201.159912 26851.095703 203.150055 20326.945312 225.206085 21542.414062 226.154526 404120.0 226.190399 32704.054688 227.222733 111066.28125 253.202438 76300.546875 254.284332 165815.265625 271.151215 49731.214844 271.165009 31002.384766 271.212341 8181978.0 271.27356 58184.667969 271.310303 77172.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016350889 PEPMASS=293.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclopentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CCCC1)C(=O)O)NC INCHI=InChI=1S/C13H26N4O2/c1-14-13(15-2)16-9-5-8-11(12(18)19)17-10-6-3-4-7-10/h10-11,17H,3-9H2,1-2H3,(H,18,19)(H2,14,15,16)/t11-/m0/s1 INCHIAUX=HJBWEDUSQKTPRV-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350889 SCANS=7862 51.014648 1611.067383 67.061363 2025.62085 74.902496 1803.150879 75.347397 1733.028809 85.255127 1784.755249 88.087601 2120.762939 92.113091 1817.719849 92.548843 4677.401367 92.554779 4330.505371 160.110153 3575.388672 188.073669 3801.430908 190.095215 4677.32959 194.164047 4600.202148 203.115387 2872.042236 205.131332 19692.296875 206.114929 114638.523438 206.134689 4096.356445 218.146271 16135.211914 230.127136 3135.478271 248.136475 40146.914062 252.063431 7837.672852 257.137024 3720.546875 275.149017 13654.376953 275.183777 40458.519531 293.13678 2189.204834 293.194366 85330.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016350890 PEPMASS=319.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC1CCCC1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c16-11(15-10(7-21)13(19)20)6-5-9(12(17)18)14-8-3-1-2-4-8/h8-10,14,21H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=PBMZSKVQRPNJGB-UWVGGRQHSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350890 SCANS=7863 60.303631 6675.013672 69.070824 24796.173828 72.624832 8053.969727 74.315277 7445.673828 76.022118 36571.707031 79.781937 13282.146484 81.069008 7353.982422 84.039841 16663.007812 84.044991 541183.375 84.048973 6628.852539 85.028557 10086.706055 86.096962 19951.699219 86.990547 17674.591797 92.549294 16950.482422 92.554237 11691.989258 102.055267 20545.628906 105.000778 53446.253906 120.124527 7564.225098 122.027138 444070.90625 122.036057 19543.423828 124.112068 35779.738281 130.049866 2377927.0 142.032089 230151.125 148.060623 14169.308594 152.106873 494237.46875 152.119659 13164.475586 170.026627 18215.070312 170.116714 11098.905273 174.049973 41711.25 187.052963 9918.154297 188.037445 633477.0 198.112289 1112189.5 198.131592 20276.144531 216.032059 57131.296875 216.122498 95029.476562 233.05896 22093.214844 234.04277 1227662.0 251.069138 81273.0 255.115784 12882.663086 273.126282 526198.75 301.11969 16508.833984 319.131744 2945846.25 319.209503 24702.693359 END IONS BEGIN IONS TITLE=CCMSLIB00016350891 PEPMASS=319.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC1CCCC1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c16-11(15-10(7-21)13(19)20)6-5-9(12(17)18)14-8-3-1-2-4-8/h8-10,14,21H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=PBMZSKVQRPNJGB-UWVGGRQHSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350891 SCANS=7864 53.022621 1945.38916 67.905968 1999.4104 71.763008 2065.645996 75.136307 1930.612915 77.993561 1709.699707 82.206093 2131.765625 84.045029 17327.699219 92.551392 4968.834473 102.055138 8663.396484 122.027206 24005.253906 142.094971 2020.897949 152.106659 13270.488281 170.11734 110198.203125 187.053436 4149.101562 200.836716 2047.83728 203.157883 3448.796631 211.067764 2405.190918 215.047745 6496.22168 233.058441 37550.824219 248.399338 2376.503174 301.121155 45648.617188 301.153351 4041.795898 319.131622 81950.976562 319.222565 4795.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016350892 PEPMASS=341.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC1CCCC1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C13H22N2O5S/c16-11(15-10(7-21)13(19)20)6-5-9(12(17)18)14-8-3-1-2-4-8/h8-10,14,21H,1-7H2,(H,15,16)(H,17,18)(H,19,20)/t9-,10-/m0/s1 INCHIAUX=PBMZSKVQRPNJGB-UWVGGRQHSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350892 SCANS=7865 50.0131 3070.931885 50.89389 3318.971191 55.510239 3745.911621 56.013222 4052.446045 85.019112 4338.811035 85.277153 6380.739258 92.550201 5509.520508 103.002968 4510.621582 130.049545 19762.929688 144.008926 172082.703125 144.020355 8321.071289 150.0522 6317.359375 152.031708 10786.574219 174.050003 172368.84375 175.053192 5951.4375 176.104401 15824.570312 178.046799 5046.139648 183.252106 4053.102051 192.098938 29059.376953 198.111221 3686.551758 204.09877 7853.519531 209.202744 4137.702637 210.019562 28353.376953 212.034637 12725.032227 220.094116 753579.9375 228.030243 44376.097656 234.052475 4194.78418 238.015152 10536.02832 238.104614 91031.34375 245.125 11074.251953 255.997681 6928.361328 256.024689 152851.0 260.135925 5539.407227 261.118469 9497.960938 261.140839 13204.196289 273.051941 6993.390137 278.044006 10155.710938 279.114685 9841.223633 288.907349 4178.224609 305.092468 7459.602539 307.125671 15460.091797 323.102997 107528.734375 341.028259 13129.526367 341.113647 1639432.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350893 PEPMASS=248.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC1CCCC1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H21NO5/c13-5-8(12-7-3-1-2-4-7)10(16)11(17)9(15)6-14/h5,7-12,14-17H,1-4,6H2/t8-,9+,10+,11+/m0/s1 INCHIAUX=CLIZDUUTGRSZIJ-LNFKQOIKSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350893 SCANS=7866 60.045139 76149.5625 69.070503 73172.117188 71.443527 11486.306641 72.045097 202728.828125 72.048828 24807.695312 72.375816 13741.891602 76.076447 13818.951172 84.044922 107769.601562 85.028908 54260.308594 89.597656 13314.000977 92.551308 47422.441406 96.044724 36504.457031 97.028778 32799.398438 98.06044 45076.703125 102.055183 40491.359375 112.112411 15983.260742 114.05513 34270.324219 114.862572 13328.763672 116.071136 21060.558594 124.086731 29527.080078 124.111954 23616.783203 125.090332 25288.630859 126.055023 135185.71875 127.038979 55462.167969 128.106857 97724.976562 140.106918 228242.046875 144.05423 16261.393555 144.065475 358554.53125 145.049561 15004.230469 162.062012 26802.798828 162.075775 631113.8125 162.090103 19166.392578 164.10675 64634.609375 169.636887 13456.052734 171.059296 14025.229492 182.117142 15460.510742 194.117493 18501.765625 212.12767 196884.453125 230.090836 56708.304688 230.100479 44981.488281 230.138382 7707582.0 230.176773 36430.96875 230.18576 64771.070312 248.148834 1739073.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350894 PEPMASS=376.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C15H25N3O6S/c19-12(18-11(8-25)14(22)16-7-13(20)21)6-5-10(15(23)24)17-9-3-1-2-4-9/h9-11,17,25H,1-8H2,(H,16,22)(H,18,19)(H,20,21)(H,23,24) INCHIAUX=SFGJYSITKOBERA-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350894 SCANS=7867 58.995819 5885.78418 61.54266 2239.124756 69.07074 3721.611328 71.982773 2610.578613 72.344292 3319.860596 76.022217 86942.210938 79.802597 2628.947998 83.894699 2617.225586 84.039787 3838.105957 84.04496 121766.039062 84.048897 1716.828857 86.015198 3598.326904 86.096878 14738.839844 92.548332 4143.145996 92.554466 7765.761719 94.036377 2433.750732 102.055206 4507.006836 114.037697 3466.593018 116.016647 56379.261719 119.944946 2621.725342 124.112282 13097.765625 130.049835 727421.3125 134.997314 2728.163086 140.421158 2807.788818 142.032028 188731.203125 144.011337 56602.679688 146.026749 3033.411377 151.523529 3269.463135 152.106979 38545.167969 162.021729 251811.859375 170.026794 133364.234375 179.048248 273777.65625 184.539139 3037.023438 187.053421 6270.405762 188.037491 24230.373047 188.054321 5453.796875 198.112274 561256.9375 199.053589 38171.355469 215.048569 9275.323242 216.032974 7369.445312 227.048599 30665.177734 233.058472 25177.292969 245.038818 3714.509033 245.05864 232847.984375 253.75412 3347.056885 255.116196 3767.611084 273.053497 39244.25 273.125305 5715.109375 291.064087 177904.828125 301.120789 51929.210938 308.090179 4069.494873 312.138458 6471.324219 319.130371 6802.95459 330.148193 3129.448242 335.063416 3237.55127 358.140381 16854.378906 359.457825 2871.183594 376.153076 668989.5 END IONS BEGIN IONS TITLE=CCMSLIB00016350895 PEPMASS=398.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NC1CCCC1)C(=O)O INCHI=InChI=1S/C15H25N3O6S/c19-12(18-11(8-25)14(22)16-7-13(20)21)6-5-10(15(23)24)17-9-3-1-2-4-9/h9-11,17,25H,1-8H2,(H,16,22)(H,18,19)(H,20,21)(H,23,24) INCHIAUX=SFGJYSITKOBERA-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350895 SCANS=7868 50.178089 2207.252441 53.208569 1810.314331 53.321091 2313.167725 73.319763 2191.697021 85.018959 5842.187988 86.015327 7315.349609 89.21595 2234.502686 91.012749 2482.33374 99.53228 2543.074951 116.873833 2719.355713 153.138412 5684.958984 167.04274 2717.229736 176.013351 4372.450684 176.104507 3903.088135 184.003372 5816.946777 201.030258 92787.242188 201.049103 3721.504639 205.058594 8590.311523 210.019348 8348.905273 214.314636 2374.805908 217.056992 3400.67041 219.110718 3652.376953 220.00412 3811.702881 220.09436 53162.597656 228.031326 2796.550537 238.104797 4810.905762 239.063843 5164.165039 251.064346 5439.549316 256.024078 20423.998047 267.040405 9915.256836 272.660095 2754.335938 279.058136 12807.303711 279.112732 6422.962402 285.022552 2062.787842 285.050934 101611.828125 295.035095 3718.25415 313.045959 103256.921875 313.083252 4283.932617 323.103485 10870.618164 330.073212 3517.226562 336.137177 5156.041016 341.113892 20427.076172 354.144775 17925.4375 364.147003 6891.662598 380.123779 57774.101562 398.135071 674070.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350896 PEPMASS=204.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC1CCCC1 INCHI=InChI=1S/C9H17NO2S/c11-9(12)8(5-6-13)10-7-3-1-2-4-7/h7-8,10,13H,1-6H2,(H,11,12)/t8-/m0/s1 INCHIAUX=CARBWTBPUTUWRA-QMMMGPOBSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350896 SCANS=7869 51.025631 53472.390625 53.541302 22694.080078 55.11338 25548.130859 56.050301 451584.09375 58.995831 29019.042969 59.652271 24847.466797 60.028049 23993.685547 60.399029 21358.449219 66.433434 20600.023438 67.376007 23771.322266 69.070587 1908039.125 69.073433 47551.832031 72.733871 22867.630859 73.011307 537044.0625 83.086281 65290.039062 86.097023 49779.039062 86.990372 90769.21875 90.022842 34467.011719 90.026131 107744.132812 90.037689 14813881.0 90.046593 69776.929688 90.049377 101810.539062 90.09288 24260.732422 92.552101 122807.9375 100.112427 100717.414062 102.055183 173186.828125 105.000847 268440.75 115.057907 72783.546875 115.521301 24490.576172 118.032227 5605430.5 119.016159 302837.25 122.027039 194928.328125 136.020721 101293.148438 136.042526 13804004.0 136.063934 80680.5625 139.83931 32658.496094 144.889221 30568.21875 145.03157 643690.9375 158.099609 2948536.75 158.113037 69644.992188 170.117172 39424.824219 171.5 27360.255859 184.483856 24677.779297 186.094635 145732.265625 186.986633 74503.507812 204.011612 29537.337891 204.06517 176101.265625 204.073074 113562.695312 204.105042 24294144.0 204.135803 144537.765625 204.145035 169156.6875 204.15625 76961.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016350897 PEPMASS=101.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC1CCCC1 INCHI=InChI=1S/C5H12N2/c6-7-5-3-1-2-4-5/h5,7H,1-4,6H2 INCHIAUX=NXHFZUVHADJHDW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350897 SCANS=7870 55.05497 6028.933105 56.050259 4728.706543 59.049969 2825.660645 59.06126 10386.90918 59.201519 1181.330933 60.27964 1429.520874 67.054871 2198.414307 69.070633 156720.71875 69.073776 2700.974121 83.049767 1729.047363 84.081551 7125.178711 92.549149 2523.750732 92.554939 2952.470215 93.511063 1237.625854 101.059967 4300.855957 101.071037 6751.166992 101.107712 155779.015625 101.124519 1207.412231 103.956253 1428.486694 111.161163 1344.461304 END IONS BEGIN IONS TITLE=CCMSLIB00016350898 PEPMASS=101.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC1CCCC1 INCHI=InChI=1S/C5H12N2/c6-7-5-3-1-2-4-5/h5,7H,1-4,6H2 INCHIAUX=NXHFZUVHADJHDW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350898 SCANS=7871 59.061218 38097.179688 63.340649 5425.54541 67.055 27674.134766 69.060608 7996.116699 69.070633 2266090.5 70.889069 6185.317871 73.837959 7226.220215 83.221397 6944.762207 92.55143 13928.384766 93.166687 6813.789551 96.343361 6816.349609 101.071281 32783.296875 101.107689 1961204.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350899 PEPMASS=101.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC1CCCC1 INCHI=InChI=1S/C5H12N2/c6-7-5-3-1-2-4-5/h5,7H,1-4,6H2 INCHIAUX=NXHFZUVHADJHDW-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350899 SCANS=7872 50.139771 1008.374329 52.381409 1176.153198 55.054951 1088.847046 57.66515 1135.29187 59.04118 1215.869141 59.061218 57648.019531 60.045078 4191.898926 60.081551 1781.982666 67.055153 1811.980469 69.065018 1714.220947 69.066757 2917.726318 69.070633 104346.070312 69.073776 1191.532593 69.074608 1378.920532 84.044937 1382.202759 90.91082 1307.907104 92.549759 2518.305908 92.554619 1522.241455 101.025383 3405.046631 101.060013 1841.4646 101.071327 17557.664062 101.107689 98532.476562 101.114677 2170.968506 104.029633 1451.16687 104.774406 1308.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016350900 PEPMASS=194.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCC1 INCHI=InChI=1S/C11H19N3/c1-14(11-4-2-3-5-11)7-6-10-8-12-9-13-10/h8-9,11H,2-7H2,1H3,(H,12,13) INCHIAUX=NPXHFSSHNYURNN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350900 SCANS=7873 56.437618 352386.34375 68.050117 409226.8125 69.092323 352878.9375 92.552887 576313.625 97.076447 74136160.0 98.096764 12113165.0 109.076279 51696920.0 126.102631 25028122.0 126.920662 396868.84375 128.119797 471626.125 137.246048 488540.75 192.149033 2528824.25 194.12767 1778974.5 194.165039 280280864.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350901 PEPMASS=194.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCC1 INCHI=InChI=1S/C11H19N3/c1-14(11-4-2-3-5-11)7-6-10-8-12-9-13-10/h8-9,11H,2-7H2,1H3,(H,12,13) INCHIAUX=NPXHFSSHNYURNN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350901 SCANS=7874 62.122711 613233.8125 63.216259 565974.25 66.483383 635478.5 67.374947 635803.9375 69.070709 870085.25 75.828163 707686.5 78.051064 610569.625 78.493683 552348.875 92.551323 2120684.25 97.076439 109233216.0 98.096817 16732781.0 109.076271 76269840.0 126.102577 34984012.0 141.871277 755344.125 149.098816 805302.375 164.274933 645929.8125 171.9077 652943.9375 192.149475 4170723.5 194.128571 2073699.875 194.165024 370865952.0 194.201126 1872332.25 204.113358 726389.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016350902 PEPMASS=194.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCC1 INCHI=InChI=1S/C11H19N3/c1-14(11-4-2-3-5-11)7-6-10-8-12-9-13-10/h8-9,11H,2-7H2,1H3,(H,12,13) INCHIAUX=NPXHFSSHNYURNN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350902 SCANS=7875 68.050293 686359.5 69.070824 2120137.75 79.055161 526027.3125 83.358414 494747.15625 90.803772 531584.5625 96.06852 1074602.25 97.063583 1148631.375 97.076439 187784448.0 98.096809 31479728.0 109.060707 894704.625 109.076279 137959856.0 111.592056 767861.4375 126.1026 62628896.0 169.55838 664958.4375 190.270828 666959.5625 192.149277 7228235.5 194.127869 4636484.0 194.165009 701959168.0 194.193527 3729864.75 194.202271 4745685.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350903 PEPMASS=216.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCC1 INCHI=InChI=1S/C11H19N3/c1-14(11-4-2-3-5-11)7-6-10-8-12-9-13-10/h8-9,11H,2-7H2,1H3,(H,12,13) INCHIAUX=NPXHFSSHNYURNN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350903 SCANS=7876 50.06242 1437.481079 58.065979 3177.148926 58.243279 1533.596069 64.761681 1675.252441 72.081352 8440.324219 75.960777 1640.650513 86.096642 2389.504883 91.054703 29990.619141 92.550323 3636.118164 97.076492 46600.800781 97.537117 1639.488037 100.03894 2255.561768 109.076378 26230.330078 114.091629 3694.749512 115.094772 5264.792969 120.081177 2994.268311 124.086853 4568.682129 131.036789 3421.014648 133.031967 2691.031982 143.037033 7244.026367 143.154251 3120.454102 147.112686 3854.778076 148.042572 11002.234375 148.115936 4527.035156 152.056595 1960.537842 157.169357 4933.04541 158.099991 3678.810547 161.452744 1906.85083 198.168564 4081.79248 198.742081 1852.190308 198.901581 1790.081299 199.044266 5997.863281 199.123642 9010.735352 205.0177 1959.468628 216.065933 6834.191406 216.104492 17639.308594 216.129456 14027.688477 216.147354 581697.8125 216.177109 35680.394531 216.194214 2554.37915 216.242416 4104.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016350904 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C12H19N3O2/c1-15-8-13-7-10(15)6-11(12(16)17)14-9-4-2-3-5-9/h7-9,11,14H,2-6H2,1H3,(H,16,17)/t11-/m0/s1 INCHIAUX=AILGDJSTTUPJJP-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350904 SCANS=7877 52.537689 93225.234375 54.660751 101969.148438 57.974522 110029.460938 62.02314 112721.679688 73.394867 142572.953125 83.061073 793806.9375 83.310127 129669.570312 91.666992 134449.125 92.552788 591147.3125 95.060913 214862.828125 96.068611 5111090.5 96.073341 100615.34375 97.0765 7949272.0 98.096901 631031.9375 109.076317 13161928.0 109.082481 196547.75 109.084137 356912.53125 110.071587 792611.875 112.112007 394828.1875 120.141907 137841.03125 124.087044 10779671.0 124.094917 119311.359375 125.070717 525392.75 125.094856 7265075.5 126.102631 11398589.0 141.065521 375955.15625 142.08638 570428.5 153.06575 3844879.0 194.165115 30658430.0 200.887344 145853.671875 220.143906 2069133.125 238.105026 334417.6875 238.154709 48066464.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350905 PEPMASS=260.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C12H19N3O2/c1-15-8-13-7-10(15)6-11(12(16)17)14-9-4-2-3-5-9/h7-9,11,14H,2-6H2,1H3,(H,16,17)/t11-/m0/s1 INCHIAUX=AILGDJSTTUPJJP-NSHDSACASA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350905 SCANS=7878 52.80941 7617.324707 55.632439 6412.586426 56.541031 6428.518555 59.781479 6274.755859 60.504341 6118.759766 60.574829 6235.072266 60.733521 6628.173828 61.432159 6262.768066 68.322762 8073.311523 83.863892 7022.026367 92.549118 17889.582031 97.515717 7799.203125 103.727051 7287.45752 108.078552 9390.879883 109.846138 6791.35791 119.058151 72663.78125 120.078506 190536.125 138.088821 10933.662109 144.084106 12048.201172 164.067993 2316218.75 164.096329 15131.887695 175.047913 30518.720703 182.078201 15538.763672 221.114212 20252.128906 260.136688 586940.8125 262.842041 8164.494629 END IONS BEGIN IONS TITLE=CCMSLIB00016350906 PEPMASS=160.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CCCC1 INCHI=InChI=1S/C8H17NS/c1-10-7-6-9-8-4-2-3-5-8/h8-9H,2-7H2,1H3 INCHIAUX=GAQLZVURFKIJGZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350906 SCANS=7879 50.360458 39476.074219 53.521339 38635.480469 55.63361 50735.941406 58.880138 43299.503906 73.319267 38974.527344 75.026993 13687091.0 75.035912 88274.421875 95.06086 170573.75 100.11261 139807.046875 102.011124 137909.53125 112.112228 54818.96875 131.037201 405519.25 140.572327 51441.953125 142.121979 59138.152344 143.036942 7459738.0 160.049683 96291.84375 160.063446 2750669.25 160.077209 98701.59375 160.11528 3490633.75 160.130096 78726.390625 160.134033 108403.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016350907 PEPMASS=160.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CCCC1 INCHI=InChI=1S/C8H17NS/c1-10-7-6-9-8-4-2-3-5-8/h8-9H,2-7H2,1H3 INCHIAUX=GAQLZVURFKIJGZ-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350907 SCANS=7880 50.34304 55689.429688 56.393471 58842.421875 57.300369 61086.996094 59.745258 57213.007812 60.003429 80185.21875 61.011398 135949.15625 75.0131 111530.929688 75.018158 359554.9375 75.020027 284096.8125 75.026993 58852788.0 75.036041 383146.5625 75.038193 123557.210938 78.037979 134595.90625 83.086067 279270.96875 88.883583 70846.664062 90.098083 64490.289062 92.053421 71556.617188 92.551193 227975.953125 96.640289 68266.265625 100.112328 357696.1875 112.112572 332500.84375 131.03627 70085.09375 139.024109 62207.140625 143.037094 737119.75 160.063278 245393.8125 160.11528 15031146.0 160.167999 80180.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350908 PEPMASS=199.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CCCC1 INCHI=InChI=1S/C11H22N2O/c1-10(14)12-8-4-5-9-13-11-6-2-3-7-11/h11,13H,2-9H2,1H3,(H,12,14) INCHIAUX=LCGDUBUZXAUCTR-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350908 SCANS=7881 51.84367 161665.171875 67.321457 202560.375 68.437263 195048.5 69.070717 663879.375 72.045097 2246241.0 72.081467 4178860.5 82.065697 203388.0 86.096519 261640.015625 92.552597 504048.71875 99.092216 373603.4375 101.10762 427511.59375 114.091553 50836284.0 131.117828 5941976.5 140.12645 249147.140625 140.14325 6201887.5 182.152832 239758.65625 185.8573 241273.984375 187.644196 244532.046875 199.166229 4659472.0 199.180237 137080000.0 199.21817 991475.875 END IONS BEGIN IONS TITLE=CCMSLIB00016350909 PEPMASS=199.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CCCC1 INCHI=InChI=1S/C11H22N2O/c1-10(14)12-8-4-5-9-13-11-6-2-3-7-11/h11,13H,2-9H2,1H3,(H,12,14) INCHIAUX=LCGDUBUZXAUCTR-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350909 SCANS=7882 57.088959 561561.625 69.070839 1707672.5 72.04509 5315327.0 72.081512 8242064.5 77.881378 585912.0625 78.548302 572052.9375 84.590302 725403.125 92.549088 1162225.125 92.554077 1151330.25 114.091614 112378072.0 124.721367 680547.375 131.117966 12533545.0 131.127228 547726.6875 140.143326 13225672.0 140.154175 780267.625 166.596832 742389.6875 199.141815 2131123.75 199.180359 297376992.0 199.21843 2163660.25 200.097961 829130.0625 205.061203 717502.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016350910 PEPMASS=221.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CCCC1 INCHI=InChI=1S/C11H22N2O/c1-10(14)12-8-4-5-9-13-11-6-2-3-7-11/h11,13H,2-9H2,1H3,(H,12,14) INCHIAUX=LCGDUBUZXAUCTR-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350910 SCANS=7883 52.014439 1263.627075 52.176109 1620.908081 59.71677 1463.764282 63.997028 1498.257568 65.378166 1609.138184 89.418312 1717.067871 91.054916 12902.72168 92.550209 7070.422852 106.961807 1867.807861 107.036774 1778.236572 108.40583 1722.483398 114.091347 10961.023438 144.083969 12592.71875 162.090897 1770.722778 221.115509 5417.796387 221.162338 248319.625 END IONS BEGIN IONS TITLE=CCMSLIB00016350911 PEPMASS=144.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC1CCCC1 INCHI=InChI=1S/C8H17NO/c10-7-3-6-9-8-4-1-2-5-8/h8-10H,1-7H2 INCHIAUX=IHGWOXFZBHODPN-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:4716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350911 SCANS=7884 53.054031 1631.858643 56.867889 1272.164795 58.065899 3898.824463 65.218933 1355.149658 66.338013 1266.003662 68.211647 1694.030518 69.07061 4087.471436 73.187912 1320.341553 76.076393 14906.87793 79.834602 1667.792847 80.629601 1507.850708 83.925117 1561.924316 84.081306 2961.477539 85.065338 1395.99939 91.543892 1758.302002 92.549339 3573.496826 92.554573 2283.469482 98.060341 7818.342285 98.096893 78819.0625 98.59259 1515.604004 105.012016 1688.411011 116.070747 4196.814453 116.106796 1862.434326 116.972359 2152.603516 117.640388 1707.012085 121.96608 2763.919922 126.090736 1612.717529 144.04715 5805.168457 144.055573 10172.095703 144.065598 17027.417969 144.081177 6233.507324 144.101852 51730.125 144.111404 1293.993896 144.120743 2717.70874 144.13826 89092.664062 144.149704 2540.375977 144.174881 9207.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016350912 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCC1 INCHI=InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2 INCHIAUX=DBOGQEAEUIUOBK-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350912 SCANS=7885 50.40752 11774.520508 53.81823 12760.935547 55.055069 37341.28125 56.050301 71432.882812 57.070702 48117.679688 57.339008 12422.326172 57.443359 14534.227539 67.055054 32862.117188 69.07061 241121.78125 69.336014 15405.486328 72.020439 14576.132812 72.081497 246507.265625 81.094856 14970.466797 82.06572 14159.637695 84.081352 467144.03125 89.107849 2399343.75 92.551041 74806.25 101.107697 3650882.75 104.495323 16008.911133 115.122749 19329.273438 157.134598 34391.070312 157.169769 3662849.75 163.596436 18154.544922 END IONS BEGIN IONS TITLE=CCMSLIB00016350913 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCC1 INCHI=InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2 INCHIAUX=DBOGQEAEUIUOBK-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350913 SCANS=7886 53.270481 88477.460938 63.403561 81784.09375 64.901367 84509.679688 67.211487 84664.46875 69.070686 244204.71875 72.073181 160707.15625 72.081482 27895562.0 72.423691 104507.226562 77.623062 94560.507812 80.247749 99868.390625 86.097076 220356.921875 89.193329 108562.570312 92.547821 222988.03125 92.554161 440199.8125 118.0886 126041.601562 140.143188 25118202.0 151.460495 102015.789062 157.169754 12044943.0 157.180237 188970.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016350914 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCC1 INCHI=InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2 INCHIAUX=DBOGQEAEUIUOBK-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350914 SCANS=7887 56.442329 31847.505859 59.81855 38886.292969 69.070702 115513.007812 72.081497 12090710.0 83.4674 45386.953125 86.09697 144503.359375 92.551163 119963.140625 108.326721 34834.179688 111.844398 40974.269531 133.250458 45705.515625 133.530075 43771.835938 140.14325 10384610.0 152.794937 35374.605469 155.258087 51082.398438 157.169815 5153833.5 177.886383 37945.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016350915 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCC1 INCHI=InChI=1S/C9H20N2/c10-7-3-4-8-11-9-5-1-2-6-9/h9,11H,1-8,10H2 INCHIAUX=DBOGQEAEUIUOBK-UHFFFAOYSA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350915 SCANS=7888 69.07061 94787.40625 72.073174 120708.71875 72.081497 18949446.0 75.297043 48274.078125 86.09716 264488.65625 92.550011 87954.476562 92.555161 65505.875 94.820541 51074.148438 140.143204 16670486.0 157.169815 7989913.5 161.836777 52457.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016350916 PEPMASS=230.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO2S/c1-2-7-15-8-10(11(13)14)12-9-5-3-4-6-9/h2,9-10,12H,1,3-8H2,(H,13,14)/t10-/m0/s1 INCHIAUX=SVTLPCULCGGVON-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350916 SCANS=7889 50.227291 35284.222656 50.35088 32216.966797 51.674198 32762.011719 53.89764 31634.794922 58.950481 33898.015625 60.377289 32389.789062 60.571461 37469.085938 69.070763 157085.890625 73.011383 5912136.0 74.00676 55128.003906 76.181007 39015.753906 86.097061 193378.265625 86.990723 65198.867188 88.03997 102571.59375 92.549881 55250.28125 98.097 86498.992188 99.02684 85581.09375 110.240807 44389.457031 120.011742 73298.796875 124.431122 37381.917969 125.964798 46446.679688 142.068527 334866.625 145.008163 169156.4375 145.031677 21116678.0 153.886505 40410.296875 156.101898 441811.5 162.057892 415254.375 184.11528 77216.546875 188.073593 367049.9375 228.824402 46575.992188 230.120667 5335690.5 237.239426 44895.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016350917 PEPMASS=230.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO2S/c1-2-7-15-8-10(11(13)14)12-9-5-3-4-6-9/h2,9-10,12H,1,3-8H2,(H,13,14)/t10-/m0/s1 INCHIAUX=SVTLPCULCGGVON-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350917 SCANS=7890 53.26532 157898.46875 67.617783 180309.8125 69.070587 480840.78125 70.408218 159411.0625 73.005371 226174.3125 73.011383 18377192.0 73.014671 198094.421875 75.022118 144914.40625 78.075409 191138.390625 82.096832 159676.265625 86.096977 468635.25 86.990417 203992.203125 87.148323 209096.328125 88.040024 365733.78125 92.548447 366518.125 92.554199 540975.75 94.59948 166074.765625 99.02655 314821.40625 138.904266 201165.34375 142.068268 1015104.4375 145.031693 63020928.0 153.580276 192662.921875 156.10173 1535393.875 162.058334 990986.625 179.997864 178261.359375 188.073929 1382236.25 230.087128 270128.34375 230.120712 16696419.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350918 PEPMASS=230.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Cyclopentanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO2S/c1-2-7-15-8-10(11(13)14)12-9-5-3-4-6-9/h2,9-10,12H,1,3-8H2,(H,13,14)/t10-/m0/s1 INCHIAUX=SVTLPCULCGGVON-JTQLQIEISA-N PUBMED=Cyclopentanone_Amine_batch5_P5_E1.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350918 SCANS=7891 50.12838 61451.546875 54.400169 51200.066406 66.748154 69220.328125 68.405418 68432.664062 69.070587 245080.734375 73.011368 6871844.5 73.014809 74217.023438 73.015793 74757.25 86.096848 214794.515625 86.990196 103974.4375 88.039963 159035.453125 92.551048 287131.4375 95.060753 179564.890625 98.096733 256301.4375 133.034088 543139.25 142.068619 346276.6875 145.031769 24678966.0 156.102005 513408.84375 156.112869 86834.640625 162.05954 855230.5625 176.274643 74813.78125 188.073608 441577.96875 230.121552 9425591.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350919 PEPMASS=286.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C17H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17(19)20/h16,18H,3-15H2,1-2H3,(H,19,20) INCHIAUX=GGTRWDZVGWSTNN-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350919 SCANS=7892 56.091221 1845.868408 57.068359 2699.673584 57.07074 30593.037109 58.065971 23784.388672 60.06612 4782.730957 61.320251 2077.819092 62.59251 2091.769043 71.083122 2496.776367 71.086273 30649.742188 71.566994 4028.313965 81.070297 3575.729492 84.081299 3402.557617 85.101784 25852.214844 90.037216 2320.527588 90.050377 4190.474609 90.055481 52955.183594 92.550949 16738.878906 94.576302 2498.984131 97.101547 2323.859131 107.248756 2481.926514 121.064651 3077.654053 128.070831 3006.708252 129.102234 3104.048096 130.085815 6990.839844 141.146225 3456.141357 150.058868 5660.495117 152.959564 2444.11084 174.130966 10844.698242 240.217453 10817.088867 240.228241 8219.685547 240.268204 1777892.75 240.318405 13204.923828 258.225189 10006.099609 268.22821 3231.657715 285.009674 3044.169922 286.187317 6785.487793 286.220673 52684.210938 286.273621 1934426.625 286.340118 12184.305664 END IONS BEGIN IONS TITLE=CCMSLIB00016350920 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C17H35NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17(19)20/h16,18H,3-15H2,1-2H3,(H,19,20) INCHIAUX=GGTRWDZVGWSTNN-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350920 SCANS=7893 55.05518 6981.524414 55.12693 2227.676514 55.849751 2200.180664 56.050369 23558.492188 57.07077 22108.101562 57.508739 2154.884033 58.38504 2182.781006 58.974831 2221.291748 65.039413 3307.431641 65.657066 2655.971191 67.049698 3719.319336 67.055008 225550.484375 67.05777 4615.454102 69.070686 26274.236328 70.066116 6298.835938 71.086327 22576.761719 71.563072 4291.140137 71.566902 2901.065918 72.081459 3960.34082 73.01133 13755.970703 75.0271 3233.94751 79.054916 8279.645508 81.066727 4870.087891 81.070488 264220.40625 81.560387 2524.480469 83.086082 26817.945312 85.101723 16949.982422 87.026863 8381.864258 88.022163 20127.767578 88.03997 5471.34375 90.037712 70702.367188 90.055443 46192.875 92.552589 17855.111328 93.069946 3610.676514 95.081093 3551.135254 95.085991 294372.8125 97.101669 14316.132812 100.021896 7254.29248 101.042313 5817.673828 102.030479 4535.746094 102.032013 1903.356812 102.03759 156544.953125 102.048157 2305.538574 102.055283 18883.425781 104.033798 4143.098145 104.053207 60012.558594 107.086037 2684.212158 109.101669 4042.435059 114.055473 11940.767578 115.842033 2621.306641 116.053177 4804.759277 116.070953 16080.455078 117.037071 3249.366943 118.03199 14254.586914 121.065201 5223.262207 130.03212 61309.132812 130.040787 3883.52002 132.047684 20318.894531 134.063354 13946.256836 135.117004 10644.424805 137.132401 109561.390625 137.142822 6023.910156 140.143295 2919.255371 144.047882 20467.744141 148.042603 56462.082031 150.058258 64323.167969 154.159592 11258.97168 160.042725 21370.605469 162.058167 162727.0 162.07193 5448.991211 164.054413 7269.682617 166.160431 5250.325684 172.625229 2623.81958 174.130997 25041.433594 176.074554 2986.892578 180.175369 10437.297852 183.121628 2831.345703 185.136887 7712.775879 188.074768 7884.968262 194.586349 2874.61499 195.138321 2741.927734 197.831116 2583.032715 198.131454 4203.589844 202.089584 3518.882568 209.136139 3670.553223 214.253372 3323.603516 224.238174 3295.340576 226.162125 84320.554688 226.219635 3579.01709 226.252579 230079.3125 230.248383 6085.595215 240.26828 15845.128906 252.268173 186275.3125 254.138123 9550.895508 254.158005 9650.242188 258.152985 6340.147949 258.225037 43334.554688 268.17392 10994.707031 268.300964 7377.885254 286.151978 19896.449219 286.184845 429672.0 286.221161 60553.824219 286.25705 1037822.25 286.279053 447098.90625 286.31311 61787.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016350921 PEPMASS=371.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-20(22)24-17-14-15-18(21)19(25)26/h18H,2-17,21H2,1H3,(H,25,26)(H3,22,23,24) INCHIAUX=WSZQXJOQOAVQHK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350921 SCANS=7894 57.0709 16740.177734 60.056492 213556.9375 70.065887 269405.96875 70.517441 7917.888672 71.086281 10126.783203 71.185257 7185.996094 72.081543 122193.65625 84.081398 20576.548828 92.55307 15344.014648 92.829742 7843.639648 97.076538 51120.617188 97.65213 8468.272461 98.060219 32794.832031 103.428596 8155.837402 104.053146 8900.423828 112.087227 265262.4375 113.071022 38644.6875 114.102859 497714.09375 116.070847 134538.9375 118.086838 73783.34375 119.001762 8422.719727 124.033112 9066.125 129.101944 16523.779297 130.087906 12884.006836 130.097519 264222.9375 140.081131 16236.68457 141.065628 11192.948242 142.158218 12095.544922 158.092285 563082.25 158.103394 11621.765625 164.698105 10448.59082 186.527191 9300.193359 214.253174 33756.289062 226.252701 3610888.75 228.17749 41489.492188 266.283966 962200.25 268.26947 15415.208008 268.299591 1229955.625 293.2948 18083.091797 294.280609 10949.897461 308.305847 12223.033203 310.323334 13725.251953 311.303925 46039.796875 312.214294 12388.731445 312.289276 2171730.75 313.292664 31039.6875 325.324982 51854.65625 327.348206 76567.046875 353.292053 12835.978516 353.328949 72875.867188 354.312256 84881.789062 371.198639 11678.539062 371.237854 28916.835938 371.333221 4999789.5 371.416412 10742.745117 371.4328 22031.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016350922 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-20(22)24-17-14-15-18(21)19(25)26/h18H,2-17,21H2,1H3,(H,25,26)(H3,22,23,24) INCHIAUX=WSZQXJOQOAVQHK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350922 SCANS=7895 51.883739 34939.203125 60.056492 578553.9375 62.188641 25343.46875 70.065903 719127.375 72.081497 186567.5625 73.280022 29951.080078 78.603661 32044.179688 84.081177 46165.363281 92.548431 43248.519531 92.553688 66225.859375 94.147087 29848.658203 94.153038 31097.3125 97.07637 165437.5625 98.060226 71754.367188 112.087173 740695.5625 113.071037 108880.195312 114.102852 1161405.625 116.07074 430417.46875 122.844254 30208.722656 130.097488 757930.625 140.081818 54346.472656 158.092224 1689834.125 158.105469 60510.605469 182.734985 36881.636719 201.539429 33237.199219 213.675171 31681.347656 214.252808 60735.566406 226.253937 65552.054688 245.877335 37484.953125 266.283813 2243487.25 268.29953 3193135.75 294.278351 64554.15625 310.321381 85766.460938 311.305054 173133.609375 312.289185 6211314.0 325.331818 107460.367188 327.347504 225394.1875 353.326294 268583.75 354.310394 230932.4375 371.337494 10530805.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350923 PEPMASS=371.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-18(19(25)26)15-14-17-24-20(21)22/h18,23H,2-17H2,1H3,(H,25,26)(H4,21,22,24) INCHIAUX=SARNODYRNJVRJK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350923 SCANS=7896 57.0709 16740.177734 60.056492 213556.9375 70.065887 269405.96875 70.517441 7917.888672 71.086281 10126.783203 71.185257 7185.996094 72.081543 122193.65625 84.081398 20576.548828 92.55307 15344.014648 92.829742 7843.639648 97.076538 51120.617188 97.65213 8468.272461 98.060219 32794.832031 103.428596 8155.837402 104.053146 8900.423828 112.087227 265262.4375 113.071022 38644.6875 114.102859 497714.09375 116.070847 134538.9375 118.086838 73783.34375 119.001762 8422.719727 124.033112 9066.125 129.101944 16523.779297 130.087906 12884.006836 130.097519 264222.9375 140.081131 16236.68457 141.065628 11192.948242 142.158218 12095.544922 158.092285 563082.25 158.103394 11621.765625 164.698105 10448.59082 186.527191 9300.193359 214.253174 33756.289062 226.252701 3610888.75 228.17749 41489.492188 266.283966 962200.25 268.26947 15415.208008 268.299591 1229955.625 293.2948 18083.091797 294.280609 10949.897461 308.305847 12223.033203 310.323334 13725.251953 311.303925 46039.796875 312.214294 12388.731445 312.289276 2171730.75 313.292664 31039.6875 325.324982 51854.65625 327.348206 76567.046875 353.292053 12835.978516 353.328949 72875.867188 354.312256 84881.789062 371.198639 11678.539062 371.237854 28916.835938 371.333221 4999789.5 371.416412 10742.745117 371.4328 22031.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016350924 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-18(19(25)26)15-14-17-24-20(21)22/h18,23H,2-17H2,1H3,(H,25,26)(H4,21,22,24) INCHIAUX=SARNODYRNJVRJK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350924 SCANS=7897 51.883739 34939.203125 60.056492 578553.9375 62.188641 25343.46875 70.065903 719127.375 72.081497 186567.5625 73.280022 29951.080078 78.603661 32044.179688 84.081177 46165.363281 92.548431 43248.519531 92.553688 66225.859375 94.147087 29848.658203 94.153038 31097.3125 97.07637 165437.5625 98.060226 71754.367188 112.087173 740695.5625 113.071037 108880.195312 114.102852 1161405.625 116.07074 430417.46875 122.844254 30208.722656 130.097488 757930.625 140.081818 54346.472656 158.092224 1689834.125 158.105469 60510.605469 182.734985 36881.636719 201.539429 33237.199219 213.675171 31681.347656 214.252808 60735.566406 226.253937 65552.054688 245.877335 37484.953125 266.283813 2243487.25 268.29953 3193135.75 294.278351 64554.15625 310.321381 85766.460938 311.305054 173133.609375 312.289185 6211314.0 325.331818 107460.367188 327.347504 225394.1875 353.326294 268583.75 354.310394 230932.4375 371.337494 10530805.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350925 PEPMASS=329.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16(18(22)23)15-17(19)21/h16,20H,2-15H2,1H3,(H2,19,21)(H,22,23) INCHIAUX=FBHPZXSXQBJRTE-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350925 SCANS=7898 57.070759 21885.970703 60.042301 5576.494629 60.045219 84774.8125 67.559357 3281.558838 69.070488 5632.34082 70.06591 7333.531738 70.472427 2313.122314 71.086273 54201.433594 74.02433 18955.638672 75.287987 2512.473389 75.687508 2371.193115 78.316101 2774.528809 82.94165 2426.465332 83.085938 8137.427246 85.10173 42353.457031 87.055977 6697.203613 88.039841 819600.375 92.54879 5630.012207 92.55394 4207.480957 97.101463 5876.994629 98.056801 2486.747314 99.117188 8796.292969 101.071251 7892.865723 102.497093 2511.542236 116.034416 11243.220703 116.07077 9714.289062 123.041924 3831.683105 127.148071 3045.130371 133.060715 4236.260254 141.164185 3631.035645 178.733322 3238.898926 183.063416 2920.713379 198.221298 13360.245117 213.950821 2718.676025 214.252945 7245.806152 224.237122 20499.240234 240.268524 10886.035156 248.057739 3262.239258 255.118591 5968.346191 266.248016 17739.861328 266.282135 14618.574219 270.182281 8207.725586 270.24231 1335832.75 270.288818 4834.472168 270.300751 5845.719727 283.273895 401729.40625 283.322601 7066.075195 284.257538 8792.228516 301.271851 3392.275391 311.305695 8827.516602 312.215363 6951.509766 312.253387 207104.6875 312.288971 34101.78125 329.154541 13937.632812 329.196777 12402.138672 329.216125 6925.72998 329.279236 1751745.75 329.311646 44564.671875 329.345032 7880.151855 329.35968 11664.036133 END IONS BEGIN IONS TITLE=CCMSLIB00016350926 PEPMASS=351.262 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16(18(22)23)15-17(19)21/h16,20H,2-15H2,1H3,(H2,19,21)(H,22,23) INCHIAUX=FBHPZXSXQBJRTE-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350926 SCANS=7899 53.70359 1802.172241 61.975979 1901.156982 62.406269 2070.018555 63.45451 2083.020508 71.311943 2041.016479 84.239952 2136.005859 92.549973 4586.643066 110.021721 2967.086914 120.989708 2645.346924 122.93322 2250.509277 125.562027 2499.047119 138.016006 60876.945312 140.731003 2375.26001 151.096298 3589.251709 181.503983 2441.209229 194.058899 1968.679565 229.762817 2212.897217 248.234497 45681.933594 266.24469 8081.692871 292.224091 98840.46875 307.272125 5518.524902 351.141296 3247.305664 351.179352 4042.702881 351.260681 241033.65625 351.379852 2874.654541 END IONS BEGIN IONS TITLE=CCMSLIB00016350927 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-16(18(22)23)15-17(20)21/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=PFFBGOKORITACC-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350927 SCANS=7900 50.986229 3369.362549 57.068401 5200.063965 57.07082 51409.832031 57.212662 3806.166748 59.850639 3331.095703 60.045219 43959.367188 69.070663 6248.36084 70.06588 78249.585938 71.06916 23929.820312 71.08622 75925.992188 74.02433 45620.808594 76.040161 4535.979004 78.110512 3174.963623 81.928368 3468.288818 82.564613 5948.669922 83.086273 3568.648193 83.755287 3727.978027 84.044991 14121.495117 84.08149 6642.683105 85.101784 58417.433594 86.392822 3791.755371 88.039848 714984.125 89.043182 3691.143066 92.547897 4340.273438 92.552872 7817.037598 99.117081 6163.30127 102.05529 70884.40625 113.133163 4577.015137 115.086578 3453.087402 116.034439 58262.824219 116.070839 141516.3125 117.074333 39364.511719 124.087227 8892.871094 134.044617 88049.960938 142.79718 3451.813721 153.461182 3719.978027 155.455475 3598.578613 159.54303 3404.436279 165.968811 3743.817383 174.99733 3879.42334 185.16452 6449.124023 197.226746 5197.42041 211.070435 3837.406006 213.06926 5782.986816 214.253052 21323.712891 215.256058 52932.851562 224.236908 19627.667969 228.176163 5318.942383 266.28476 19718.898438 267.287262 257966.125 270.24231 1091395.0 271.245331 28991.716797 282.777496 3970.991699 284.208527 17217.46875 284.257812 821676.25 286.226227 4593.760742 294.296783 5755.46582 312.253387 7028.790527 312.309265 143493.546875 313.292389 516090.4375 330.126343 10110.128906 330.159149 13387.275391 330.177856 14126.235352 330.263153 2678510.0 330.31778 152365.234375 330.34668 9524.961914 333.178497 5033.564941 END IONS BEGIN IONS TITLE=CCMSLIB00016350928 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17(19(23)24)14-15-18(21)22/h17,20H,2-16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=CRMQSOIOCWCNHM-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350928 SCANS=7901 50.743679 1681.063477 51.48798 2236.10083 55.85014 2457.81958 57.07058 6794.971191 71.086113 6683.336914 84.040466 2982.078369 84.044968 40887.050781 85.028839 5626.698242 85.101624 7521.681152 86.06765 2479.757324 89.060364 2877.512207 92.54953 5796.709961 98.060463 41841.367188 101.534683 2811.355469 102.055138 9720.12207 116.070862 5226.011719 130.04985 105523.570312 131.033508 4227.816895 133.084702 3799.646973 148.059921 8439.65918 174.28981 2757.878174 182.690521 2293.975342 188.071075 3942.173096 214.252472 8809.051758 252.26857 5124.30957 273.836456 2083.210205 280.263062 43798.714844 281.266968 4198.562988 281.297974 3133.987305 284.238403 3833.916992 285.015869 2675.628418 298.273468 221431.796875 326.268158 29757.429688 327.271606 10631.175781 327.308228 4820.453125 344.278748 588201.125 344.330078 3944.54248 344.344727 2351.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016350929 PEPMASS=343.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-17(19(23)24)14-15-18(20)22/h17,21H,2-16H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=ZFOAXTZICDFCAR-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350929 SCANS=7902 51.30616 2415.950684 53.1385 2401.952148 56.050541 2666.980225 57.07082 23796.570312 61.829948 2575.718018 61.981609 2556.224365 62.89323 2538.88501 63.12991 2217.721924 70.065666 8591.271484 71.086304 28664.554688 74.697067 3130.510254 75.301201 2897.233887 81.070198 3541.855469 84.044998 220021.546875 84.081429 19688.417969 85.028992 16446.939453 85.101799 21278.837891 85.822052 3916.404541 88.039978 11472.630859 95.085907 6637.077637 95.529152 2818.151611 98.060516 220343.109375 98.065613 2800.293945 102.055473 27667.810547 112.039909 4792.325684 118.065132 5070.398926 128.070862 7916.620117 130.029999 11458.588867 130.049927 1486156.5 130.08638 13073.654297 132.070663 4954.37207 132.080795 149396.765625 132.090988 4237.204102 133.964264 3176.1521 144.081024 8766.172852 146.060089 51877.859375 156.174515 10853.599609 166.159225 29761.425781 188.070526 148581.953125 198.221161 14269.003906 212.164276 50348.335938 214.252335 39904.570312 252.269012 21563.082031 275.133789 6847.699219 280.263245 661646.0625 280.291138 17927.640625 284.258759 6304.558594 297.289703 298848.8125 298.273834 21717.181641 298.306915 3924.301758 325.319977 3946.118164 326.190308 6761.504395 326.206573 7927.815918 326.268616 1334423.625 326.301544 49915.519531 343.206268 9048.385742 343.238281 44929.5 343.238983 42517.679688 343.295074 1878120.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350930 PEPMASS=343.296 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-17(19(23)24)14-15-18(20)22/h17,21H,2-16H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=ZFOAXTZICDFCAR-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350930 SCANS=7903 55.05505 5916.58252 57.07056 3251.652344 58.066021 22162.148438 60.532459 2401.508301 62.222198 2362.573975 66.516098 2089.665039 69.070488 11054.455078 69.91198 2557.547607 72.566353 2282.4646 72.638634 2652.164307 81.070473 3062.020508 83.086197 15723.754883 85.822563 2693.534668 88.039871 2913.462402 92.553421 3517.470459 95.086151 7994.517578 97.101463 9100.509766 102.037781 14121.665039 102.055313 25123.298828 104.053192 39010.964844 104.330421 2695.44751 110.682404 2659.801025 114.037407 5170.037598 114.127998 17528.228516 122.096733 5239.594238 126.037956 6707.216797 126.78746 2556.676514 127.041153 2699.760498 128.143417 391604.65625 130.032211 5046.42041 132.080734 19464.947266 137.132751 3899.737305 141.048187 9130.395508 141.090317 7069.865723 144.047974 7371.700684 144.080902 3255.650879 146.060349 4414.905273 156.174881 4155.983398 160.042603 12978.25 162.058228 21055.023438 166.159317 11020.015625 168.102112 10309.813477 168.174973 2872.841553 188.070633 17381.050781 194.190002 28920.076172 196.097214 13536.679688 198.206268 10314.165039 198.221481 1073318.5 199.090378 5958.127441 202.088486 4327.548828 212.165131 9880.646484 212.236191 4347.922852 214.107559 35367.242188 228.177795 60138.042969 238.163956 4145.392578 250.307327 2750.426758 252.159821 10017.40918 254.213287 3337.853516 256.17215 5607.867188 259.200897 4009.524414 265.172638 7136.260254 270.189575 10739.511719 283.18335 76155.140625 283.274323 3610.380371 284.258911 38087.902344 288.19873 61169.851562 297.290771 5677.248047 298.184235 16566.806641 302.215302 4995.17041 315.291962 7729.828613 316.194122 20065.84375 325.195435 17161.755859 343.122162 2719.607422 343.137451 4224.464844 343.16333 2750.994629 343.205719 301101.6875 343.249695 34850.324219 343.294861 1158356.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350931 PEPMASS=365.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-17(19(23)24)14-15-18(20)22/h17,21H,2-16H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=ZFOAXTZICDFCAR-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350931 SCANS=7904 51.53738 1979.776978 57.880348 2224.138184 61.808262 2377.020996 92.550919 11501.273438 109.067101 2252.413086 124.036949 33548.605469 145.888748 2774.805908 151.096985 3286.378174 152.031815 20550.083984 182.191345 3198.092773 188.147461 4864.101074 197.94487 2467.788818 198.420563 2190.901123 234.147263 7587.860352 306.315216 4046.316162 307.293823 7620.512207 321.28479 2789.465576 347.266479 509755.6875 348.250275 110158.125 365.2146 3096.454346 365.228851 8717.804688 365.276825 372371.59375 374.132416 2865.51416 END IONS BEGIN IONS TITLE=CCMSLIB00016350932 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16(18)19/h17H,2-15H2,1H3,(H,18,19) INCHIAUX=KKXGXWCLPVABEP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350932 SCANS=7905 53.952671 5131.200684 55.055321 19497.507812 57.07077 124042.296875 58.066109 8401.666016 59.130402 5857.070801 60.04541 6351.52832 67.055313 5901.101074 68.064041 13131.311523 69.070587 34142.171875 70.065933 15677.741211 71.086258 130337.890625 72.081673 11089.769531 76.039978 211927.703125 81.070747 19501.3125 81.14566 6648.119629 83.086212 79475.960938 84.04525 18153.505859 84.081444 9122.265625 84.207169 5887.020508 85.101784 97120.75 86.097267 20905.466797 86.912621 6352.975098 88.039848 91004.203125 90.037987 20616.136719 92.270622 6525.494629 92.549667 8085.009766 95.086243 28677.021484 96.081123 8708.195312 97.10157 47641.269531 100.039917 8449.808594 100.11261 15724.441406 100.155006 7399.343262 102.03775 7229.097168 102.055344 40423.550781 107.049881 11931.911133 116.034973 9232.328125 116.071167 12344.398438 118.032463 9803.652344 118.925117 10984.932617 120.081146 28768.003906 121.065193 16404.283203 128.03389 47716.015625 128.070663 82316.882812 130.08606 8876.894531 132.047852 8468.978516 134.04512 35007.761719 137.132858 8084.96582 142.086456 30070.787109 145.133606 8569.608398 146.044922 50516.046875 150.058243 20168.681641 156.102768 8175.115723 156.174927 11670.34668 166.086044 43178.082031 166.158981 122287.914062 167.162338 23695.390625 174.095123 7283.723633 174.987701 11763.133789 180.173737 7259.128418 184.170013 7506.129395 192.428787 6266.304199 192.99826 20731.900391 203.164093 8016.749023 206.609802 6904.97168 209.209335 15270.342773 212.164276 306211.3125 212.197479 14831.0625 213.168121 50266.027344 214.180496 23680.486328 222.148743 7169.912598 224.236923 9151.65625 226.161331 16333.874023 226.180176 120673.414062 226.200104 15572.064453 226.252716 1075783.5 244.171997 43051.0 244.208984 257224.359375 254.156723 29052.757812 254.23024 21559.789062 255.214264 55065.089844 255.287033 12484.235352 272.130554 15938.792969 272.185089 664658.6875 272.258057 4490468.0 272.281525 61764.832031 272.289734 46680.492188 272.306519 24651.035156 272.319672 26597.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016350933 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16(18)19/h17H,2-15H2,1H3,(H,18,19) INCHIAUX=KKXGXWCLPVABEP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350933 SCANS=7906 50.08004 2556.307129 57.070751 64760.015625 58.157719 2600.900879 61.336399 2701.322021 68.0634 4210.460938 69.070488 5397.50293 71.082474 3178.956543 71.086258 61023.289062 76.035583 3209.397217 76.039978 109536.523438 81.07045 3258.717773 82.58287 2581.868896 83.085854 4224.941406 85.101662 47393.640625 86.096832 8860.974609 90.037437 5490.467285 92.552147 11924.485352 95.085854 5212.237305 97.101387 3132.884521 102.091713 2836.985352 118.032257 3809.643311 118.571327 2567.064941 121.064743 11123.902344 129.102249 3668.261963 132.047607 5903.890625 132.380249 2735.166504 150.058472 15940.936523 209.460587 2786.237793 212.164047 7350.320312 226.162292 6175.737305 226.180893 5275.071289 226.252548 528567.625 231.170029 19421.701172 237.184921 3432.62085 244.208969 8160.947266 254.211075 4570.966309 255.215317 4328.882324 272.161316 64768.558594 272.194458 16586.917969 272.257935 2450062.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350934 PEPMASS=371.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19(24)23-20(18(2)3)21(25)26/h18,20,22H,4-17H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1 INCHIAUX=JRYSXCHRLBFWBS-FQEVSTJZSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350934 SCANS=7907 51.19482 49755.355469 55.055611 61899.058594 56.562531 69561.703125 59.061001 203161.421875 60.05373 86322.03125 60.056469 1103475.125 70.061958 77897.710938 70.065857 1558283.25 71.086197 73334.453125 72.078377 59911.222656 72.081543 728334.875 73.463432 55688.324219 76.319054 66149.882812 92.5476 128916.890625 92.553848 219872.46875 92.710907 52928.660156 97.076317 243738.4375 98.06041 217290.0 112.087227 1610235.125 113.070953 242306.375 114.094772 113872.140625 114.102829 2883567.0 116.0709 913654.3125 118.086388 532296.6875 129.102173 121043.429688 130.097458 1817189.125 158.092194 3248971.25 170.70076 65023.457031 175.107605 68209.523438 214.252686 223716.890625 226.206696 213432.90625 226.252625 32881492.0 228.177505 246179.40625 242.08432 56488.757812 266.283875 5810390.5 267.286652 219814.390625 268.26944 144407.3125 268.299377 6868327.0 294.278229 126442.171875 310.31839 107275.867188 311.305511 362618.21875 312.289154 14274054.0 313.292633 1476981.375 325.322723 564525.4375 327.34787 354202.3125 327.383667 60518.328125 337.018616 70624.742188 353.327301 510656.125 354.311279 545471.0 371.233337 257628.296875 371.331268 35214000.0 371.416595 56818.339844 371.431976 115328.296875 371.453827 88300.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016350935 PEPMASS=371.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C21H42N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-22-17-19(24)23-20(18(2)3)21(25)26/h18,20,22H,4-17H2,1-3H3,(H,23,24)(H,25,26)/t20-/m0/s1 INCHIAUX=JRYSXCHRLBFWBS-FQEVSTJZSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350935 SCANS=7908 50.065639 18507.017578 53.268169 18847.054688 53.88306 25244.251953 54.425369 24413.855469 56.562168 75707.15625 56.564732 23577.8125 56.58823 26334.199219 57.068588 23244.076172 57.071011 52519.746094 61.48336 23514.103516 61.70269 19496.300781 64.939217 21385.769531 69.070633 40736.679688 71.086533 66798.632812 72.081543 295770.125 75.474792 22135.619141 83.085876 60085.851562 85.101646 43816.242188 92.548813 135794.09375 92.555122 62605.8125 92.829773 36331.90625 97.101517 26873.4375 101.855583 27992.611328 104.052963 79203.21875 118.086372 595061.375 129.101974 251109.234375 175.107117 73154.71875 226.206345 224000.9375 226.25267 33535530.0 226.289032 156042.515625 226.299408 203377.875 228.177582 492187.125 266.284454 124279.585938 272.257874 41270.4375 312.28949 617488.25 325.320221 369138.71875 366.999146 30098.658203 371.233185 107121.367188 371.248566 230798.8125 371.326447 19324874.0 371.425323 127169.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016350936 PEPMASS=352.296 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23-18/h16-17,19,22H,2-15H2,1H3,(H,21,23)(H,24,25) INCHIAUX=HTXUHWKYQJQHBB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350936 SCANS=7909 56.050499 8566.725586 57.06897 15136.800781 61.91251 9661.271484 62.453972 8863.456055 62.78154 8880.396484 68.216454 9757.367188 71.086472 13252.770508 76.571022 56660.183594 82.018562 12856.828125 82.022697 13141.15918 82.04969 20646.591797 82.054131 26347.693359 83.060982 2557472.0 85.101799 17643.267578 88.040024 17911.375 88.072113 39572.183594 92.549156 11215.733398 93.045059 54322.332031 93.453728 9890.166992 95.060837 845753.0625 109.063713 77756.421875 110.06517 16261.308594 110.071548 673829.6875 111.055687 40445.269531 112.087196 37790.050781 124.086998 919151.9375 132.234116 11173.208008 138.052017 11802.128906 139.050095 63297.082031 147.963043 11767.549805 152.744568 9399.564453 156.076599 63562.859375 212.236755 162991.65625 214.252594 117650.265625 224.237381 39046.933594 226.252579 254298.703125 229.926834 11067.476562 254.210342 22884.744141 264.269104 12282.576172 270.242096 26972.957031 279.27829 17586.099609 289.263245 38031.089844 306.134918 19743.832031 306.175323 26880.466797 306.196869 56876.121094 306.216583 182452.1875 306.231232 128395.507812 306.289917 25007364.0 306.347931 143388.109375 306.363037 173177.609375 306.384033 61548.605469 306.425049 29737.433594 308.30545 2317529.5 313.258392 73966.867188 334.284851 157778.8125 352.205017 114969.710938 352.223145 89877.382812 352.295319 17976562.0 352.365112 101474.132812 352.385803 119426.929688 352.437042 27076.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016350937 PEPMASS=352.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23-18/h16-17,19,22H,2-15H2,1H3,(H,21,23)(H,24,25) INCHIAUX=HTXUHWKYQJQHBB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350937 SCANS=7910 55.80196 93266.289062 61.12228 92878.210938 71.086014 106595.007812 76.570869 257341.09375 82.053917 234859.0 83.060997 9739209.0 88.039871 122473.40625 88.071953 136193.53125 89.830177 89991.578125 92.553833 308062.5625 93.045013 138951.703125 95.060913 3325540.25 109.063606 212743.609375 110.064461 179191.609375 110.071571 2648198.0 111.05558 183603.96875 124.087051 3769271.75 124.095123 74727.0 127.00415 87353.4375 139.050095 274387.96875 156.07663 199164.921875 160.387131 98436.21875 212.236313 640091.875 214.252625 414930.6875 224.236725 183039.09375 226.252518 858537.0625 248.209564 122000.101562 257.874573 105794.359375 270.243958 117193.453125 289.262634 187912.71875 294.217957 232617.109375 306.196472 248552.078125 306.21701 709313.375 306.231598 653069.125 306.289948 107068240.0 306.348328 448220.71875 306.363129 817837.3125 308.305511 9466792.0 334.283875 641075.25 352.206421 449708.5 352.295288 79911512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350938 PEPMASS=374.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23-18/h16-17,19,22H,2-15H2,1H3,(H,21,23)(H,24,25) INCHIAUX=HTXUHWKYQJQHBB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350938 SCANS=7911 56.150181 2506.755371 59.575329 3088.290039 63.128441 2594.373779 71.17907 2559.270996 74.621498 3138.002197 74.888519 3076.090332 75.10994 2826.046875 86.982239 3491.520508 92.551949 3893.259033 93.567787 6089.616211 105.042511 3553.240723 107.590424 2999.843262 110.071198 3408.989746 117.033997 4278.159668 117.042511 163932.53125 117.049187 3624.452393 129.470825 3300.145508 132.053268 203969.921875 132.061066 2423.850342 133.037292 157210.25 133.060898 71498.367188 134.069229 17532.355469 149.032425 3674.113281 161.031784 16738.167969 225.123779 7106.127441 227.255554 9475.258789 228.259247 4195.87793 229.181076 6352.202148 229.261841 4288.288086 248.23436 35820.808594 260.950714 3898.007812 266.244476 16623.978516 270.31546 12092.4375 292.224945 40843.320312 306.291077 11869.927734 314.206757 7017.703125 315.299652 8921.199219 328.271301 44699.804688 330.287354 51957.667969 334.291992 4284.620605 343.387451 3719.846436 346.282532 7678.310059 350.072754 3639.809326 356.266663 92876.59375 356.307098 4595.116699 374.17923 19110.511719 374.198944 19467.537109 374.277191 3023985.0 374.35434 14045.808594 374.376923 22672.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016350939 PEPMASS=374.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H37N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23-18/h16-17,19,22H,2-15H2,1H3,(H,21,23)(H,24,25) INCHIAUX=HTXUHWKYQJQHBB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350939 SCANS=7912 55.694939 4568.157715 60.056332 6410.313477 60.822281 4767.805664 65.001503 4689.637695 69.15255 4501.853516 70.065804 10013.135742 80.072929 5465.757812 81.93808 5448.089355 92.54937 14376.052734 93.567703 7598.45752 96.747849 5338.15918 105.042519 13185.266602 112.086868 6549.865234 114.102463 9189.199219 115.106194 8749.061523 117.042549 256600.578125 121.06472 19818.308594 122.068604 9905.4375 130.097794 5833.538574 132.043152 9728.401367 132.053238 284800.59375 133.027115 8583.530273 133.037292 239318.28125 133.060852 146251.71875 134.06868 25662.857422 149.032333 6118.61377 150.000305 6408.652344 158.092178 6432.185547 159.095566 7814.506348 160.072205 6932.116211 161.032379 24780.244141 172.132858 42069.230469 248.233932 55689.707031 266.244415 14767.03418 267.287231 6904.54541 269.299561 17155.888672 270.305817 8138.463867 271.30899 15544.094727 292.224792 68133.945312 306.289886 23614.167969 314.293274 10053.671875 315.299896 53842.046875 317.230713 6491.796387 325.003418 6180.898926 328.271301 72132.695312 330.286621 77689.859375 346.282166 11514.580078 356.26712 129108.0625 374.149902 13768.746094 374.179199 34013.730469 374.198425 27029.681641 374.277344 4690465.5 374.343475 103388.6875 374.377472 22868.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016350940 PEPMASS=314.251 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C18H35NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-17-14-16-21-18(17)20/h17,19H,2-16H2,1H3/t17-/m0/s1 INCHIAUX=FRGKUNWDVPHKSS-KRWDZBQOSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350940 SCANS=7913 56.05024 510431.21875 57.070679 611575.5625 61.804459 151143.328125 70.065948 251401.453125 71.086304 755754.6875 71.562889 191456.796875 72.081589 1262929.25 73.011253 257910.59375 81.454727 159367.375 84.081177 284597.0625 85.101517 540145.375 86.096764 635680.125 90.032501 221904.03125 90.037727 2827012.5 92.549561 488205.71875 95.085228 159692.546875 101.005867 482467.28125 104.053108 2172487.0 118.032318 725488.3125 118.086197 458189.25 137.640152 174126.59375 146.029358 154283.625 168.17424 1191317.5 169.177887 1901931.25 192.355576 167711.96875 203.664444 165001.890625 240.268158 386334.8125 252.268036 4926168.5 266.284027 1101272.5 267.28714 716802.4375 268.2995 41535584.0 268.324249 373514.8125 268.359283 258987.0 282.342285 192703.921875 286.255859 84559712.0 286.322479 559901.5 296.239929 782947.375 314.250397 29363054.0 314.30188 40156968.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350941 PEPMASS=328.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C20H41NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-21-19(20(22)23)18(3)5-2/h18-19,21H,4-17H2,1-3H3,(H,22,23)/t18-,19-/m0/s1 INCHIAUX=BIMMGIAQTSQILS-OALUTQOASA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350941 SCANS=7914 57.0709 116418.6875 62.681839 17533.544922 69.070633 104854.640625 70.577263 77146.148438 71.086304 159785.703125 71.092041 19682.378906 75.116013 21997.992188 82.07869 51357.855469 83.085999 25506.501953 85.036537 21620.083984 85.101662 97320.789062 86.09169 26021.410156 86.096977 978094.6875 92.549347 52739.488281 92.554779 44301.207031 97.101448 24853.630859 100.075623 29502.154297 100.112457 398233.125 116.070992 28430.078125 128.070694 195727.140625 132.101929 192027.828125 141.448776 22741.869141 142.159042 108672.429688 148.999725 21423.755859 152.351608 20600.097656 154.817215 21909.660156 181.564819 23540.701172 212.236588 41969.691406 214.25235 107151.234375 217.600449 21695.667969 224.237961 40170.070312 226.252609 39200.980469 231.649429 21178.804688 240.268402 100465.15625 254.284195 69888.90625 269.230713 34018.058594 269.257812 64375.128906 282.195068 42764.066406 282.250671 201061.21875 282.263702 193059.015625 282.315155 31606374.0 282.365906 143204.109375 282.380371 204443.53125 283.273499 77656.851562 287.275299 32983.886719 300.271698 37575.253906 310.273743 169417.34375 328.238831 133548.0 328.255402 97211.953125 328.320465 21489432.0 328.38446 68153.414062 328.402405 156657.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016350942 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-19(21)20(23)24/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=UYAXBYCVMRMXQP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350942 SCANS=7915 52.965649 8478.418945 54.7407 8456.768555 56.208641 10509.213867 57.07069 29350.355469 58.362331 10059.774414 63.400391 8306.591797 66.552513 8623.060547 67.054802 23081.037109 70.065773 79039.3125 71.086304 36199.851562 81.070557 15375.898438 81.574638 11586.804688 84.045067 125470.84375 84.081383 2166690.75 84.085388 34243.714844 85.065392 17779.347656 85.101753 33516.3125 85.830887 10924.660156 86.096931 53110.65625 87.016411 10956.382812 88.03978 41955.347656 92.547089 10354.905273 92.552727 35504.550781 95.086098 16466.386719 96.081108 12623.464844 98.060493 114362.304688 98.096786 43461.511719 102.055367 47578.414062 112.076012 82596.695312 113.059761 15354.817383 118.065353 21476.207031 128.070572 91315.234375 128.143768 13421.950195 130.049896 835197.75 130.064865 14232.798828 130.086273 1843936.875 130.106735 17333.638672 132.08075 920306.6875 132.091156 11659.204102 144.080887 52415.707031 146.048416 15647.632812 146.059967 308694.09375 146.071091 18482.425781 156.174667 56565.34375 166.158798 175816.25 167.617813 10868.857422 168.17511 10983.101562 170.060043 25538.232422 171.174576 11629.489258 188.070435 816130.5625 198.222061 39585.28125 212.164276 303777.9375 214.180191 28988.234375 214.252701 272249.875 252.269775 19897.787109 266.283783 166705.5 280.235046 29223.300781 280.265167 369093.96875 280.299164 2509087.5 282.315979 29304.5625 284.259094 88529.367188 284.292267 20021.910156 293.294495 49410.996094 297.234222 23601.554688 297.290649 152228.640625 297.326935 38105.21875 298.275879 21365.582031 298.309845 316967.59375 307.311066 52365.136719 325.320831 432555.0625 326.208893 13742.075195 326.224182 37110.820312 326.268768 732587.125 326.304413 4643553.0 343.19574 23911.15625 343.242615 368030.96875 343.29483 1019989.125 343.332916 4588977.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350943 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-18-15-13-16-19(21)20(23)24/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=UYAXBYCVMRMXQP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350943 SCANS=7916 56.935558 1829.462158 70.06591 104166.648438 70.069 1957.72937 70.8638 2909.978027 71.086327 3361.108887 84.04496 15118.321289 84.076302 2456.296875 84.081413 102480.78125 85.101791 3327.881836 92.548943 5243.732422 92.553978 4527.682129 98.060463 17738.070312 98.097267 2892.213379 114.102783 7612.564941 128.143402 9881.538086 130.049957 93531.007812 130.086288 390599.5625 132.080963 10072.120117 134.611053 2994.993408 135.079895 2938.121094 142.049942 3038.989746 146.060333 6196.89502 158.092285 3117.345947 160.474197 2476.676025 174.014313 3368.759766 178.135574 2574.222656 188.070709 10962.539062 196.690155 2452.068604 198.221252 25180.90625 206.841415 2566.213867 212.163528 3610.428955 212.237228 2930.46875 214.25264 26264.509766 224.237061 9941.750977 228.195969 6800.074219 240.231949 57377.730469 240.268524 6124.063965 244.080536 3188.291504 252.269028 3455.790527 261.11734 2639.518066 266.284027 380138.84375 275.098083 4979.941406 276.265991 3324.662598 280.263489 44431.996094 280.299591 95439.085938 284.261139 3673.160645 284.295197 8292.380859 285.217041 8911.917969 293.269073 2126.786377 293.294525 115346.382812 293.327637 5499.415039 297.288971 16448.939453 297.319305 2610.322998 298.309662 16333.708984 302.172272 8753.0 311.304749 19082.28125 325.32132 50519.152344 326.268921 85516.007812 326.304657 916049.75 327.706238 2773.320312 343.144562 3038.181396 343.241425 4545.263184 343.294128 129942.71875 343.331635 504547.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350944 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-19(20(23)24)16-13-14-17-21/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=ZENIWGWVKYLMQB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350944 SCANS=7917 52.965649 8478.418945 54.7407 8456.768555 56.208641 10509.213867 57.07069 29350.355469 58.362331 10059.774414 63.400391 8306.591797 66.552513 8623.060547 67.054802 23081.037109 70.065773 79039.3125 71.086304 36199.851562 81.070557 15375.898438 81.574638 11586.804688 84.045067 125470.84375 84.081383 2166690.75 84.085388 34243.714844 85.065392 17779.347656 85.101753 33516.3125 85.830887 10924.660156 86.096931 53110.65625 87.016411 10956.382812 88.03978 41955.347656 92.547089 10354.905273 92.552727 35504.550781 95.086098 16466.386719 96.081108 12623.464844 98.060493 114362.304688 98.096786 43461.511719 102.055367 47578.414062 112.076012 82596.695312 113.059761 15354.817383 118.065353 21476.207031 128.070572 91315.234375 128.143768 13421.950195 130.049896 835197.75 130.064865 14232.798828 130.086273 1843936.875 130.106735 17333.638672 132.08075 920306.6875 132.091156 11659.204102 144.080887 52415.707031 146.048416 15647.632812 146.059967 308694.09375 146.071091 18482.425781 156.174667 56565.34375 166.158798 175816.25 167.617813 10868.857422 168.17511 10983.101562 170.060043 25538.232422 171.174576 11629.489258 188.070435 816130.5625 198.222061 39585.28125 212.164276 303777.9375 214.180191 28988.234375 214.252701 272249.875 252.269775 19897.787109 266.283783 166705.5 280.235046 29223.300781 280.265167 369093.96875 280.299164 2509087.5 282.315979 29304.5625 284.259094 88529.367188 284.292267 20021.910156 293.294495 49410.996094 297.234222 23601.554688 297.290649 152228.640625 297.326935 38105.21875 298.275879 21365.582031 298.309845 316967.59375 307.311066 52365.136719 325.320831 432555.0625 326.208893 13742.075195 326.224182 37110.820312 326.268768 732587.125 326.304413 4643553.0 343.19574 23911.15625 343.242615 368030.96875 343.29483 1019989.125 343.332916 4588977.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350945 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-22-19(20(23)24)16-13-14-17-21/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=ZENIWGWVKYLMQB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350945 SCANS=7918 56.935558 1829.462158 70.06591 104166.648438 70.069 1957.72937 70.8638 2909.978027 71.086327 3361.108887 84.04496 15118.321289 84.076302 2456.296875 84.081413 102480.78125 85.101791 3327.881836 92.548943 5243.732422 92.553978 4527.682129 98.060463 17738.070312 98.097267 2892.213379 114.102783 7612.564941 128.143402 9881.538086 130.049957 93531.007812 130.086288 390599.5625 132.080963 10072.120117 134.611053 2994.993408 135.079895 2938.121094 142.049942 3038.989746 146.060333 6196.89502 158.092285 3117.345947 160.474197 2476.676025 174.014313 3368.759766 178.135574 2574.222656 188.070709 10962.539062 196.690155 2452.068604 198.221252 25180.90625 206.841415 2566.213867 212.163528 3610.428955 212.237228 2930.46875 214.25264 26264.509766 224.237061 9941.750977 228.195969 6800.074219 240.231949 57377.730469 240.268524 6124.063965 244.080536 3188.291504 252.269028 3455.790527 261.11734 2639.518066 266.284027 380138.84375 275.098083 4979.941406 276.265991 3324.662598 280.263489 44431.996094 280.299591 95439.085938 284.261139 3673.160645 284.295197 8292.380859 285.217041 8911.917969 293.269073 2126.786377 293.294525 115346.382812 293.327637 5499.415039 297.288971 16448.939453 297.319305 2610.322998 298.309662 16333.708984 302.172272 8753.0 311.304749 19082.28125 325.32132 50519.152344 326.268921 85516.007812 326.304657 916049.75 327.706238 2773.320312 343.144562 3038.181396 343.241425 4545.263184 343.294128 129942.71875 343.331635 504547.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350946 PEPMASS=346.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C19H39NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-20-18(19(21)22)15-17-23-2/h18,20H,3-17H2,1-2H3,(H,21,22)/t18-/m0/s1 INCHIAUX=MIIFVZVBVFBSNQ-SFHVURJKSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350946 SCANS=7919 50.527802 270571.40625 52.143871 258561.0625 53.84021 260312.3125 56.050442 1903217.625 56.821751 259397.90625 57.070961 2026732.625 70.065727 866354.875 70.607773 247063.296875 71.086288 2040529.375 71.562752 769552.8125 73.011383 2797246.25 78.52903 340500.1875 78.532982 303617.59375 83.085312 278430.0 85.101936 2247656.25 85.106247 551435.1875 86.567139 918929.8125 90.037758 14220497.0 90.043503 566773.3125 92.552834 1229396.625 100.021797 1776622.25 102.037788 501054.25 102.055031 488642.25 104.04615 343399.625 104.053192 8796292.0 107.255188 318264.84375 113.516281 338285.9375 114.037567 725229.5 116.052841 755110.625 116.245064 295084.6875 118.032463 2971067.25 132.048019 2978617.5 133.031525 1257320.375 150.058487 3223231.5 181.873337 290820.8125 197.775803 396872.96875 198.967941 332505.53125 214.252823 4203205.0 224.237961 446540.4375 240.26825 1406770.375 252.26825 22086754.0 262.254059 332308.09375 267.763672 318934.75 268.208893 387653.5 284.25943 655659.375 286.190216 1978013.75 286.256012 340572064.0 286.307343 1398183.125 286.322723 2392103.75 296.240417 16644491.0 312.288849 2172546.0 314.250641 4081600.5 328.265137 1789235.875 346.189209 2255926.25 346.208191 2317498.0 346.2771 415229504.0 346.365845 2591111.25 355.95462 316529.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016350947 PEPMASS=329.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-18(19(22)23)15-14-16-20/h18,21H,2-17,20H2,1H3,(H,22,23) INCHIAUX=QQHWDLDUKIUQJK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350947 SCANS=7920 50.149689 2465.67627 50.49131 1978.017944 57.07132 6939.513672 57.482719 2257.23877 60.045231 19278.357422 60.323841 2163.663818 62.98288 5223.40918 63.085838 2590.240967 66.570198 2161.735596 68.635689 2481.751465 70.065872 157341.6875 71.086281 13917.037109 74.024727 3974.497803 84.081917 7315.004883 84.499489 2385.329346 85.101807 15115.225586 88.032089 3907.99707 88.034653 6097.45459 88.039864 221809.53125 92.55294 4549.942871 97.10144 2446.64917 99.918167 2565.244385 106.044388 2810.872559 115.086929 4020.795898 116.058731 4812.864258 116.063087 6018.71582 116.070824 314557.59375 133.06134 3764.685303 136.076904 2829.279785 144.080948 4133.913086 168.176117 3209.916016 188.071304 2886.202881 193.562332 2793.393066 197.078903 2758.377197 198.222 15754.515625 201.971588 2850.054443 214.180252 10201.547852 214.231247 3542.053467 214.235489 1598.910645 214.25267 118930.9375 218.693649 2666.884033 224.236069 5878.062988 226.253204 4191.133301 240.266022 3112.564453 255.121796 3645.98999 258.143951 3341.104736 261.118439 10200.748047 262.144562 3258.708984 266.283844 316861.3125 268.264801 4977.089844 270.242401 389991.4375 270.30365 5362.006348 277.41983 2940.892822 283.273865 106394.75 283.305573 2004.411499 284.29483 3590.553223 288.154144 36463.445312 293.295898 3839.609619 301.274658 3651.092285 311.305115 214367.8125 312.253662 61855.207031 312.288788 683754.6875 312.316406 11789.456055 312.362061 4630.319336 329.097717 5299.334473 329.152588 8400.212891 329.180786 11821.242188 329.278473 494032.6875 329.315613 385928.1875 329.346802 5178.141602 329.359528 6753.370605 330.263763 6294.725586 END IONS BEGIN IONS TITLE=CCMSLIB00016350948 PEPMASS=329.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-21-17-14-15-18(20)19(22)23/h18,21H,2-17,20H2,1H3,(H,22,23) INCHIAUX=MDONFZZGWJBPDF-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350948 SCANS=7921 50.149689 2465.67627 50.49131 1978.017944 57.07132 6939.513672 57.482719 2257.23877 60.045231 19278.357422 60.323841 2163.663818 62.98288 5223.40918 63.085838 2590.240967 66.570198 2161.735596 68.635689 2481.751465 70.065872 157341.6875 71.086281 13917.037109 74.024727 3974.497803 84.081917 7315.004883 84.499489 2385.329346 85.101807 15115.225586 88.032089 3907.99707 88.034653 6097.45459 88.039864 221809.53125 92.55294 4549.942871 97.10144 2446.64917 99.918167 2565.244385 106.044388 2810.872559 115.086929 4020.795898 116.058731 4812.864258 116.063087 6018.71582 116.070824 314557.59375 133.06134 3764.685303 136.076904 2829.279785 144.080948 4133.913086 168.176117 3209.916016 188.071304 2886.202881 193.562332 2793.393066 197.078903 2758.377197 198.222 15754.515625 201.971588 2850.054443 214.180252 10201.547852 214.231247 3542.053467 214.235489 1598.910645 214.25267 118930.9375 218.693649 2666.884033 224.236069 5878.062988 226.253204 4191.133301 240.266022 3112.564453 255.121796 3645.98999 258.143951 3341.104736 261.118439 10200.748047 262.144562 3258.708984 266.283844 316861.3125 268.264801 4977.089844 270.242401 389991.4375 270.30365 5362.006348 277.41983 2940.892822 283.273865 106394.75 283.305573 2004.411499 284.29483 3590.553223 288.154144 36463.445312 293.295898 3839.609619 301.274658 3651.092285 311.305115 214367.8125 312.253662 61855.207031 312.288788 683754.6875 312.316406 11789.456055 312.362061 4630.319336 329.097717 5299.334473 329.152588 8400.212891 329.180786 11821.242188 329.278473 494032.6875 329.315613 385928.1875 329.346802 5178.141602 329.359528 6753.370605 330.263763 6294.725586 END IONS BEGIN IONS TITLE=CCMSLIB00016350949 PEPMASS=362.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-24-22(23(25)26)20-21-17-14-13-15-18-21/h13-15,17-18,22,24H,2-12,16,19-20H2,1H3,(H,25,26) INCHIAUX=WKTFPCORPQQWLL-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350949 SCANS=7922 52.538712 18666.826172 53.89381 15145.555664 55.16861 20097.554688 57.068481 17936.166016 57.070831 164715.421875 68.895142 20914.121094 71.086349 166260.625 79.073227 45443.367188 85.101517 116713.0 88.039719 142570.296875 90.5746 44463.910156 92.550484 66028.390625 103.054626 246206.09375 103.617332 24678.181641 105.070213 312586.28125 107.049278 149107.5625 117.070511 25430.333984 120.080933 3050788.0 121.064598 24803.171875 128.06134 20389.029297 131.049088 563631.1875 134.096375 1139462.5 134.106674 48224.058594 149.05983 134295.40625 160.115509 86893.726562 162.091263 69907.054688 166.086166 424262.375 188.146378 135150.125 205.652359 22550.085938 211.215027 20795.441406 214.252731 185959.578125 226.252991 63213.902344 252.2686 35580.023438 270.242889 240131.203125 298.272247 77575.710938 306.290375 32072.443359 316.223206 138362.015625 316.2995 19014048.0 316.359253 93967.34375 316.376587 118868.804688 344.293823 94318.59375 362.209869 128868.023438 362.30484 18572400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350950 PEPMASS=312.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C19H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18(20)19(21)22/h18H,2-17H2,1H3,(H,21,22) INCHIAUX=GIZDRWNVVDYYJP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350950 SCANS=7923 57.06852 9222.501953 57.0709 10589.551758 59.41917 4781.012695 61.425079 5507.766113 62.574242 4847.40332 66.570023 7644.222656 69.381607 6130.003418 70.062462 9298.108398 70.065903 99717.078125 71.086288 14760.397461 78.07058 16930.355469 78.07476 6353.534668 83.823776 5641.335938 84.076851 6584.003906 84.081421 97048.539062 85.101669 12600.670898 88.021843 22897.335938 91.777878 6154.973145 92.551102 23343.757812 116.070839 91112.195312 148.04248 80804.835938 159.080475 10307.40332 175.055923 12102.03125 176.05899 5982.414062 176.096786 8262.420898 185.215698 6354.133789 254.211411 24267.550781 266.224487 31528.847656 266.236511 23481.748047 266.283905 4198027.0 266.331085 22970.695312 266.34317 26570.714844 312.193176 24722.958984 312.21405 68111.242188 312.229034 54304.21875 312.289215 9400903.0 312.349823 53968.609375 312.364258 67302.648438 312.386688 16703.818359 312.407593 10669.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016350951 PEPMASS=312.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C19H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18(20)19(21)22/h18H,2-17H2,1H3,(H,21,22) INCHIAUX=GIZDRWNVVDYYJP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350951 SCANS=7924 57.07095 591168.75 58.233959 244038.03125 66.569992 463098.5625 70.065887 6357630.5 70.069298 245954.015625 71.086273 674061.75 71.976303 278237.9375 78.070572 775428.6875 78.074478 265175.46875 84.081322 6267185.5 85.101578 378520.0625 92.549957 319062.40625 116.070686 4292022.5 133.919312 280587.78125 168.815582 322539.9375 254.211136 973080.6875 266.208435 592813.5625 266.224609 1699515.25 266.236511 1384899.75 266.283813 227622464.0 266.331207 992492.1875 266.343262 1597132.25 312.148529 363197.0625 312.193054 1064212.75 312.213928 2944763.25 312.229279 2799928.5 312.289124 421264928.0 312.349304 2240194.75 312.364349 2937394.5 312.386261 943547.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016350952 PEPMASS=334.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C19H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18(20)19(21)22/h18H,2-17H2,1H3,(H,21,22) INCHIAUX=GIZDRWNVVDYYJP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350952 SCANS=7925 50.165939 1945.391724 53.19479 1947.875122 72.513031 2277.151367 83.566757 6000.505859 92.550247 9489.40332 103.028603 3160.974365 121.064873 4826.015625 146.225174 2477.854248 162.057831 3307.644043 189.149567 3142.907227 266.2836 21241.875 288.267029 12719.192383 306.276215 55139.535156 334.187561 10808.538086 334.206207 7623.342285 334.271088 1850571.75 334.337799 8777.563477 334.355133 12349.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016350953 PEPMASS=334.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C19H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18(20)19(21)22/h18H,2-17H2,1H3,(H,21,22) INCHIAUX=GIZDRWNVVDYYJP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350953 SCANS=7926 58.2416 2886.572021 58.3237 3073.743164 60.24295 3074.000244 83.566231 6945.391113 88.039658 12677.271484 90.037773 5328.620117 92.550323 9014.785156 98.09671 8283.063477 102.037369 4575.173828 103.228897 3518.69043 113.463959 3169.477295 118.032471 5695.388184 120.909561 7226.041016 121.064613 7263.720703 127.325211 3870.719482 132.084152 97619.203125 133.031693 5230.693359 142.159637 4094.727051 144.048538 3461.385254 150.058197 9714.863281 160.078522 6953.637207 162.058243 26929.421875 176.971298 20664.298828 178.085419 4233.783203 178.915115 21406.992188 188.146439 4447.338867 194.982132 19111.101562 196.925369 7746.924805 211.172592 7908.047363 214.254471 3939.297852 217.100021 6172.088867 233.0345 12177.679688 238.179367 7353.299805 251.044754 5337.956543 256.209412 3873.237305 259.570435 4443.483887 266.174316 5927.634277 266.283661 52545.085938 288.26825 35423.328125 293.055603 27438.292969 293.219116 10265.760742 298.199799 6516.951172 302.214813 20888.431641 306.276215 110132.78125 307.582245 4220.1875 333.455688 3348.203857 334.184174 42521.21875 334.27121 3426641.5 334.354767 19978.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016350954 PEPMASS=302.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C17H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-16(15-19)17(20)21/h16,18-19H,2-15H2,1H3,(H,20,21) INCHIAUX=MRUMKAGLTUVHOD-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350954 SCANS=7927 56.05014 6369.693848 57.070889 14676.881836 57.073021 3552.97168 60.045269 34455.839844 62.982319 4944.205566 70.065613 9404.391602 71.086281 23477.378906 73.344139 2040.978271 74.060783 27727.306641 75.566299 4734.764648 83.085762 3480.091553 85.101852 16622.34375 88.040001 26386.974609 92.552193 4719.270508 102.055206 5036.256836 106.050179 49400.910156 114.525467 2024.665161 133.031937 16741.099609 140.035858 2733.133057 170.190125 6631.67627 188.162964 3139.600586 194.195297 2186.518555 232.172791 4232.117188 238.252701 24577.789062 256.206787 8035.814941 256.263092 494978.40625 257.47998 2901.087402 258.14444 5615.916016 261.11618 2831.6604 266.249817 2452.757324 284.257965 144559.046875 287.878815 2479.092773 290.725647 2471.769287 302.176208 20661.003906 302.198608 5521.822754 302.212646 26632.892578 302.268494 1288670.875 302.326721 4983.826172 302.339905 9290.956055 302.360443 3778.26123 END IONS BEGIN IONS TITLE=CCMSLIB00016350955 PEPMASS=316.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C18H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)20)18(21)22/h16-17,19-20H,3-15H2,1-2H3,(H,21,22) INCHIAUX=BKHRIAXGTQSSNB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350955 SCANS=7928 55.055199 2883.241455 56.050381 30412.117188 57.070808 67501.59375 58.06591 4919.993652 63.891178 2519.496094 64.996078 2384.023682 67.054878 3449.540527 69.07061 2762.31665 70.065819 12447.138672 71.086281 79144.867188 72.081467 10131.800781 74.05661 3796.973389 74.060783 120623.890625 79.069633 5247.867676 83.086143 10207.623047 84.044968 5757.30127 84.081238 6650.850586 85.101753 63307.800781 85.106613 5044.072754 86.796158 3132.506836 88.076218 22330.498047 92.033958 2539.23999 92.551224 4650.356445 94.475227 2758.628418 97.101791 2719.887451 98.060188 13317.566406 99.117401 3880.220947 100.076241 10787.422852 102.055351 150203.609375 102.062241 5838.73877 115.112137 3836.880371 116.070847 92274.09375 117.041977 2894.223145 120.065804 57954.046875 120.080742 4393.54834 121.064987 22820.539062 126.127907 4233.977051 128.063263 3234.609131 128.070663 120469.6875 132.053284 6156.643555 133.061905 2640.781738 134.06926 4205.5625 136.050217 3991.718506 164.073547 4538.970215 170.117233 5247.879883 180.101669 3310.788574 212.236923 5975.270996 252.196335 7465.163574 252.268234 242913.265625 254.283951 18611.388672 256.06543 2832.966797 256.262756 5068.339355 270.278809 1109585.375 272.257874 65803.5 280.263184 119737.28125 284.221924 15504.246094 288.251831 72715.734375 298.273712 929216.0625 316.126099 3309.658936 316.136108 4590.953613 316.166748 4276.359863 316.202362 68390.75 316.251953 121743.9375 316.284149 2807327.75 316.345673 13983.602539 316.360962 20993.123047 319.027985 3979.252441 END IONS BEGIN IONS TITLE=CCMSLIB00016350956 PEPMASS=316.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C18H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)20)18(21)22/h16-17,19-20H,3-15H2,1-2H3,(H,21,22) INCHIAUX=BKHRIAXGTQSSNB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350956 SCANS=7929 56.051239 75615.007812 57.06871 27372.414062 57.071659 130263.671875 62.0331 14052.550781 70.066719 39489.335938 71.087334 152033.609375 72.082542 43843.003906 73.694267 16205.777344 74.057213 40274.714844 74.061813 296608.5 79.070953 21602.970703 83.087029 26277.716797 84.046387 19473.570312 84.0821 19767.685547 85.102943 138813.609375 86.098137 16996.966797 88.077316 48706.089844 90.038559 34430.804688 91.042053 16588.972656 92.03466 114917.070312 92.550484 46437.304688 97.102722 17873.400391 98.061562 50590.839844 101.505737 13778.273438 102.038406 27169.443359 102.056549 368890.65625 102.092957 62655.171875 103.00267 20708.388672 104.053703 14018.432617 106.050278 71364.203125 116.070938 216792.3125 116.10833 18035.876953 117.043739 51923.234375 120.065857 122364.695312 121.065788 21711.279297 128.071991 59527.753906 129.664825 14060.418945 132.054352 53220.601562 133.038101 39459.542969 133.061798 25019.003906 134.070343 42798.417969 139.538025 14558.678711 144.103134 42941.046875 174.116257 16308.02832 190.885468 15609.651367 212.236908 26116.324219 214.253876 21567.763672 216.123566 18466.943359 234.14711 22901.482422 237.129288 15046.907227 238.135757 14340.40332 238.253174 20574.193359 240.267899 22265.859375 252.247314 10615.9375 252.268188 747387.3125 253.271805 19200.8125 254.275909 71367.210938 256.26474 17995.919922 258.204224 23701.849609 264.269714 17233.605469 268.30069 80918.164062 269.302551 46629.617188 270.198456 18078.794922 270.279053 2744987.5 270.306122 382797.90625 272.210205 24337.648438 272.258392 155807.359375 280.263367 281480.28125 284.259796 19699.990234 286.256165 143286.15625 287.258728 191236.0625 288.252411 3399886.25 288.308105 46124.003906 291.465118 17493.054688 298.18692 35416.035156 298.276489 2056831.125 316.160614 31920.261719 316.199463 750935.6875 316.248566 1268305.25 316.283661 7356559.5 316.311951 202236.109375 316.346039 31269.15625 316.361206 60666.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016350957 PEPMASS=338.266 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C18H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)20)18(21)22/h16-17,19-20H,3-15H2,1-2H3,(H,21,22) INCHIAUX=BKHRIAXGTQSSNB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350957 SCANS=7930 52.758339 1829.685425 54.440151 1775.805908 55.291149 1945.162842 75.487984 1774.719482 79.775726 2287.852051 83.66169 2199.45874 92.549133 2533.658447 92.55407 2823.052734 94.939842 2273.59082 105.766708 2285.795654 112.366791 2275.060059 114.12677 2151.227051 122.876427 2147.952148 133.031754 10618.798828 137.639908 2261.23584 139.255478 2167.925293 163.72728 2482.214355 206.189636 5069.562988 248.235336 8373.533203 266.244507 11978.396484 276.229279 77522.132812 292.207092 3363.518311 292.272858 5029.035645 294.239746 49681.246094 294.275757 16361.554688 299.34198 2559.672607 312.210266 2229.838379 320.255554 34474.710938 338.178131 3398.125244 338.21637 28613.123047 338.265656 298711.125 338.333405 4067.24707 END IONS BEGIN IONS TITLE=CCMSLIB00016350958 PEPMASS=401.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26-24(25(28)29)19-21-20-27-23-17-14-13-16-22(21)23/h13-14,16-17,20,24,26-27H,2-12,15,18-19H2,1H3,(H,28,29) INCHIAUX=BBDUURDUSNHZIP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350958 SCANS=7931 55.04649 3926.654785 57.070759 7755.312988 60.045158 16986.404297 63.272919 3298.251953 64.339043 4446.650391 71.08609 13751.658203 74.024399 5832.652344 84.623016 4250.805176 85.101578 9831.28418 88.031776 5128.862793 88.039886 281201.40625 91.054482 4350.917969 96.002731 4115.791992 109.094223 4059.260254 115.054703 7228.849121 117.057518 11225.908203 118.06514 38608.773438 121.064781 4692.581543 128.07048 7516.688477 130.065079 4311.428711 132.054413 6787.063477 132.080765 2147749.75 132.096481 9988.260742 132.101364 15271.878906 144.080704 101758.46875 146.059952 565570.125 160.075851 5862.108887 170.059753 35050.8125 175.097031 6961.76416 188.070419 1659700.375 188.10524 10252.246094 200.163589 4389.287109 214.252502 45877.679688 224.236954 7557.14502 270.242371 540737.3125 272.257477 6304.965332 312.28891 20627.208984 316.29892 7314.833496 355.309875 77184.023438 359.14679 3891.994385 384.289215 20475.517578 401.315704 951678.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350959 PEPMASS=401.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-26-24(25(28)29)19-21-20-27-23-17-14-13-16-22(21)23/h13-14,16-17,20,24,26-27H,2-12,15,18-19H2,1H3,(H,28,29) INCHIAUX=BBDUURDUSNHZIP-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350959 SCANS=7932 52.741871 3073.275391 54.609921 3316.091797 57.07077 33329.183594 60.045269 84310.132812 64.031738 3352.333984 69.070587 6757.287109 71.082764 6858.435547 71.086273 65600.0 74.024406 25835.671875 74.097092 5146.809082 77.039322 4532.488281 83.086113 12486.431641 85.101837 43198.726562 88.039886 1153690.375 89.039581 6173.023438 91.055023 8611.466797 92.548897 8187.939453 92.554466 8835.354492 97.1017 10933.542969 98.097321 3412.131592 99.117142 4604.896484 100.326897 4474.004395 104.29071 4314.396484 115.05442 26306.224609 117.057289 45128.335938 117.070122 6716.23584 118.058823 4173.702148 118.065338 186644.046875 119.359467 4046.022705 130.064835 27958.996094 131.073669 6566.731934 132.037552 3573.250977 132.042404 8001.34375 132.054214 18598.988281 132.060287 58929.238281 132.064377 60916.628906 132.080811 8254028.5 132.097443 37352.523438 132.101624 55784.789062 132.107437 17783.416016 132.11322 10066.841797 132.13147 5193.134766 142.064682 30737.027344 143.071945 27018.775391 144.044281 19009.775391 144.071701 6644.92041 144.080719 511835.59375 146.036011 20229.96875 146.059967 2565618.0 146.084381 17304.242188 158.083786 5507.079102 159.091888 10123.96582 160.07515 37416.292969 170.059891 143450.0625 188.00531 6230.862793 188.025101 16418.609375 188.035767 38667.808594 188.043289 43562.417969 188.057358 88776.03125 188.070496 6071010.0 188.098694 23629.228516 188.106201 33246.71875 214.231598 4264.191895 214.23735 3570.245605 214.25267 178381.71875 214.27356 5522.71875 224.236969 18064.148438 226.251572 4872.866699 254.211899 8940.051758 270.182281 16084.751953 270.242462 1844610.375 272.258575 14285.889648 290.210815 14995.169922 355.310364 257545.765625 383.304779 4647.572266 401.205994 18363.984375 401.228027 12245.381836 401.315918 2783055.75 401.42453 20740.267578 401.456543 7556.729492 END IONS BEGIN IONS TITLE=CCMSLIB00016350960 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-22(23(26)27)19-20-14-16-21(25)17-15-20/h14-17,22,24-25H,2-13,18-19H2,1H3,(H,26,27) INCHIAUX=WFFLFIFMPQGVNK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350960 SCANS=7933 51.333 2235.279053 55.018311 2426.189209 57.07045 8824.986328 64.29364 2185.787354 65.63932 2379.492188 71.086113 14995.873047 85.10154 12330.016602 91.054359 7586.025391 92.552467 13226.667969 94.061234 2868.312012 94.573082 3400.548096 95.049423 7655.45752 100.462143 2744.622559 119.049263 103443.710938 119.568008 2650.214844 121.064781 49924.261719 123.044067 188525.390625 123.050652 2411.402588 123.053391 5472.255371 136.0755 96945.070312 137.058792 4219.179199 147.043884 172084.40625 150.058167 3462.343994 150.091141 40259.011719 163.964218 3182.905273 165.054443 302892.625 165.065811 3407.138672 178.086456 5289.700684 182.081207 13319.171875 214.231384 5544.018555 214.252609 219823.703125 214.273941 6047.464355 256.942078 3251.312988 296.979553 2819.686523 332.212189 7659.216797 332.294098 1142818.125 360.289337 8529.492188 378.199341 11147.268555 378.219788 8022.101074 378.299561 1557753.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350961 PEPMASS=400.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-24-22(23(26)27)19-20-14-16-21(25)17-15-20/h14-17,22,24-25H,2-13,18-19H2,1H3,(H,26,27) INCHIAUX=WFFLFIFMPQGVNK-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch1_P1_B5.mzML:scan:573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350961 SCANS=7934 58.69529 1877.674561 59.797199 2078.449219 81.785843 2074.893555 134.480469 2191.952393 175.097595 8408.583984 177.190338 2104.024658 189.072784 2476.73291 214.178925 5000.269043 226.25325 4339.464844 226.416687 2578.875488 231.169968 10144.614258 259.825134 2542.713379 272.257965 21994.505859 383.276672 5224.631348 400.281708 363596.8125 400.390076 3982.679443 END IONS BEGIN IONS TITLE=CCMSLIB00016350962 PEPMASS=390.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-24(25(27)28)23-20-17-16-18-21-23/h16-18,20-21,24,26H,2-15,19,22H2,1H3,(H,27,28) INCHIAUX=HFQUSJHQMZZNBE-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350962 SCANS=7935 51.993698 20805.542969 57.07082 150462.625 58.216869 23299.066406 60.724991 24771.181641 69.070641 56104.738281 70.954712 24368.693359 71.086197 273777.6875 77.039452 26328.166016 79.054787 482901.71875 81.070282 49673.949219 83.085953 69874.6875 85.101624 272772.5 91.054497 70891.164062 92.549049 86734.273438 92.55526 59052.589844 95.049622 141985.203125 95.085869 65591.382812 97.101418 104387.421875 97.581871 60155.617188 103.05439 72656.015625 105.070061 92705.71875 106.065437 407801.90625 107.049377 1911026.25 107.055267 19504.121094 109.101463 47718.054688 117.070061 70118.664062 120.080811 104537.804688 121.056442 52356.394531 121.064796 778982.5625 123.043907 287382.125 131.049042 584868.625 131.085495 106373.320312 133.064377 71065.757812 134.096512 80763.679688 135.0439 8743634.0 135.078995 29943.082031 137.059555 381117.1875 145.05397 53074.121094 145.064636 558165.8125 147.080719 42904.144531 149.05954 6658070.0 151.075104 5622640.5 152.07048 164058.1875 153.054184 57983.285156 159.080215 836579.5625 161.095734 98595.382812 163.075043 3661574.5 165.090378 39028.460938 166.085983 94745.585938 173.095627 166457.5625 175.110306 34122.078125 177.090775 1457547.0 187.111908 66489.664062 191.106186 311890.875 201.126968 60426.605469 205.122055 47700.332031 218.519745 27607.314453 254.283875 538563.375 256.299347 3786982.75 268.299896 207737.125 270.315216 130253.40625 344.330505 9676250.0 351.355469 81699.492188 353.819824 37251.933594 355.297394 108501.523438 358.349243 29902.960938 363.369019 37585.945312 372.324341 39547.851562 373.309479 1565430.375 374.19577 33713.6875 390.228699 179060.953125 390.251282 100436.109375 390.335541 29918042.0 390.442413 214007.8125 409.535309 31914.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016350963 PEPMASS=390.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-24(25(27)28)23-20-17-16-18-21-23/h16-18,20-21,24,26H,2-15,19,22H2,1H3,(H,27,28) INCHIAUX=HFQUSJHQMZZNBE-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350963 SCANS=7936 53.003571 5924.23584 57.070728 36659.714844 58.489441 5764.901855 59.345039 5340.083984 67.05481 6581.263672 69.07058 9049.989258 71.086197 58300.1875 79.054802 104480.117188 81.070389 10801.288086 81.344994 6326.925293 83.085854 23002.087891 85.101692 60384.921875 91.054832 20453.539062 92.54908 23320.078125 92.55526 13160.581055 95.049492 25847.199219 95.085716 20337.28125 97.101433 25962.849609 97.582062 12457.62793 103.054482 13500.09668 105.069923 22251.732422 106.0653 76727.34375 107.049347 388324.84375 107.055313 4974.510254 109.101501 17275.771484 111.116913 10230.667969 117.070084 17708.873047 120.080803 29131.818359 121.064568 41420.265625 123.044167 60581.3125 124.691093 7232.532715 131.049057 164237.59375 131.085342 18118.695312 133.064804 21673.085938 134.059998 9942.982422 135.043884 1484312.375 137.059525 155513.921875 137.661179 7038.526367 145.064545 135352.203125 148.075485 8986.368164 149.059525 1660159.375 149.091583 8976.628906 151.063599 72613.4375 151.075058 1520298.875 152.070236 62530.335938 153.054108 16246.220703 159.080124 216950.578125 161.095856 22668.091797 163.074997 839843.25 166.085861 43808.011719 173.095963 35305.335938 175.111252 10169.849609 177.074966 13543.007812 177.090744 381023.3125 187.111404 20000.154297 191.106125 68191.40625 201.126587 14600.771484 205.122101 12062.53125 215.143402 7873.071289 231.089569 6936.40332 254.283386 81479.351562 256.299286 589253.5 266.282135 9180.370117 268.299316 1414207.25 270.315765 11314.724609 341.008026 7061.400879 344.330414 1546010.125 355.297028 20302.994141 357.256744 8481.535156 362.340118 22609.404297 372.324158 12565.756836 373.261414 15462.572266 373.309082 323296.71875 390.229401 35587.972656 390.335632 6482967.0 390.41803 33266.84375 390.441467 44616.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016350964 PEPMASS=390.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26-24(25(27)28)23-20-17-16-18-21-23/h16-18,20-21,24,26H,2-15,19,22H2,1H3,(H,27,28) INCHIAUX=HFQUSJHQMZZNBE-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350964 SCANS=7937 55.02689 2431.986816 57.070648 6404.774902 57.2878 2676.600586 58.092239 2223.450928 63.75478 2309.692383 69.070503 3832.605957 71.086304 2511.496826 74.085457 2144.30127 76.356857 2559.936279 81.07074 3809.387695 85.101517 2941.804688 92.549454 10195.923828 93.070328 5519.525879 95.085861 5040.577637 97.065178 2797.534668 97.101532 5135.176758 97.582474 2875.36792 103.054283 5509.891602 105.07 9375.758789 107.049217 4036.09668 107.085197 3285.724365 109.064438 3020.836426 109.101257 5801.765137 111.044617 2558.55835 117.069931 4955.255371 121.064827 187287.828125 121.10096 4522.932617 122.095993 3667.681152 123.044151 12696.59375 123.080719 4937.930176 123.116798 5662.888672 125.096283 4231.926758 131.049088 32677.832031 131.085037 4518.165039 131.755569 2459.689941 133.064636 4499.113281 134.096832 4408.816406 135.044067 17926.611328 135.116745 4984.005371 137.059402 25773.447266 145.064545 34615.519531 145.101944 2934.729492 149.02327 2428.1875 149.05954 344521.21875 151.075134 249591.0 151.148041 2442.368408 155.956573 2825.659424 159.080231 49154.5 161.095795 7885.095703 163.075043 188463.09375 165.089706 4661.421387 166.085815 5219.294922 167.055267 7712.88916 169.086166 3268.930176 173.09549 10781.473633 175.111908 3090.769531 177.09079 79652.90625 179.105606 4297.38916 185.34436 2581.442139 187.112015 4904.952148 188.054565 2521.79834 191.106415 13913.926758 223.062469 11404.210938 224.064194 11827.941406 225.042175 10791.193359 226.042892 11111.458008 254.28334 5612.98584 256.299133 5205.536621 267.192749 2958.427002 268.298553 4424.677734 270.314819 29141.916016 291.195129 7766.18457 291.231598 3467.82959 299.062073 4629.798828 300.060516 15424.209961 309.206696 5419.85498 319.224854 3661.652832 337.19812 4741.816895 344.33139 13798.27832 351.356812 3482.039062 355.210114 3705.099609 355.294739 5394.48584 372.365295 6057.866211 373.309357 100330.945312 390.334747 620438.3125 390.375 170317.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016350965 PEPMASS=465.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C26H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23(26(30)31)20-22-17-18-25(29)24(21-22)28(32)33/h17-18,21,23,27,29H,2-16,19-20H2,1H3,(H,30,31)/t23-/m0/s1 INCHIAUX=FTMPYJVRPWXQAO-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350965 SCANS=7938 50.037361 2752.279053 51.70063 15576.091797 51.703339 153260.640625 52.18483 2857.192627 57.070721 61701.507812 67.212517 3378.6604 71.086243 66988.1875 85.101662 51332.441406 85.74649 3027.630615 88.039482 7276.65625 88.11219 5676.505371 88.310806 3238.524902 91.783272 2985.405518 92.552223 15924.975586 93.033669 6227.023438 97.736893 3550.381592 116.330406 5053.917969 117.044853 19509.371094 118.971649 3197.39624 135.054871 7718.201172 136.038681 15464.092773 140.03743 6041.756348 148.039078 11963.175781 163.049957 6231.094238 164.033813 47666.035156 166.049561 120638.851562 168.014236 6352.208496 168.028778 137733.984375 181.060379 712997.75 182.045563 3574.980957 192.028061 4362.705566 195.076172 174503.484375 195.090317 2702.948242 209.055435 5778.506348 210.023956 2425.948975 210.039246 102934.992188 223.070633 10650.984375 227.065628 84550.179688 234.532959 3617.876953 256.299042 41845.320312 268.297546 3935.104736 312.289795 4389.013672 352.421112 4177.233887 378.304016 7879.915039 419.325714 1896918.875 419.443329 11758.895508 420.221527 3795.668457 424.267792 12064.155273 427.400299 12404.951172 436.404449 4630.850098 438.404785 4113.208008 447.323334 4360.496582 455.282654 3870.892822 465.193939 16555.349609 465.331329 2857649.75 465.437927 16571.34375 465.467041 22659.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016350966 PEPMASS=465.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C26H44N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23(26(30)31)20-22-17-18-25(29)24(21-22)28(32)33/h17-18,21,23,27,29H,2-16,19-20H2,1H3,(H,30,31)/t23-/m0/s1 INCHIAUX=FTMPYJVRPWXQAO-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350966 SCANS=7939 51.70306 30936.439453 57.070141 11853.942383 67.883186 2299.817871 71.085587 13269.844727 85.101196 11138.826172 88.1119 5136.756348 89.554176 2828.104492 90.602386 2354.722412 92.550827 6280.02002 132.435394 2693.988037 164.033371 10257.647461 166.049728 27105.121094 166.767105 2906.589844 168.028915 28347.199219 172.950439 2992.686279 181.060455 135367.609375 195.076431 31818.042969 210.039871 18518.160156 223.07106 3452.892822 227.065369 11485.113281 241.649109 2909.604248 243.815338 3373.602295 256.299652 7812.001465 324.784546 3178.595947 378.30246 5405.552734 419.326141 379148.65625 465.331787 534492.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350967 PEPMASS=429.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C28H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31-2)23-27(25)28/h18-19,23-24,29-30H,3-17,20-22H2,1-2H3 INCHIAUX=GHPVJRWLWYBJGR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350967 SCANS=7940 61.22369 4500.905273 61.836262 4708.987305 71.982986 4453.328613 86.015419 8591.186523 90.30143 4186.013184 90.977119 22222.257812 92.553436 17673.832031 104.992706 25225.955078 122.248383 5470.914551 139.832504 4024.89502 143.073196 15780.167969 144.080887 10556.193359 144.113571 8227.679688 147.067749 5329.228516 148.034897 10735.81543 148.075394 42376.582031 158.963364 6981.343262 159.067459 58207.234375 160.075302 33023.96875 162.091095 504999.8125 172.979874 43345.230469 174.060623 13869.19043 174.079193 25574.767578 174.09111 2346943.0 221.972565 4959.807617 223.232834 4133.293457 236.005325 5993.506836 240.966629 19386.230469 268.299377 585392.375 274.021027 4974.271484 274.253845 9128.660156 275.255066 14891.694336 282.314514 17700.136719 293.0112 77901.992188 294.015503 6247.679688 326.371002 5893.896484 326.411652 6379.947754 353.826538 5370.416504 412.348938 22981.705078 429.316284 10959.780273 429.380829 316845.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016350968 PEPMASS=429.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C28H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31-2)23-27(25)28/h18-19,23-24,29-30H,3-17,20-22H2,1-2H3 INCHIAUX=GHPVJRWLWYBJGR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350968 SCANS=7941 50.20475 3494.956055 55.52499 3572.897461 67.073227 4773.574707 71.547432 4225.565918 76.051086 4267.974121 83.086067 4332.045898 85.084419 4889.074219 87.120232 4964.506836 92.550636 14579.551758 101.228111 4998.564941 101.760933 4630.872559 117.070213 5405.823242 118.050034 5320.774902 130.065201 11193.702148 131.072845 15471.505859 132.065247 23305.207031 142.064651 5444.686035 143.072708 28058.896484 144.080399 14126.486328 144.1129 11909.827148 147.067215 15794.367188 147.078857 6956.141113 148.075424 87138.0 159.067703 93282.1875 160.075119 33186.984375 162.054459 19848.287109 162.091049 1060775.5 170.046783 5276.023438 174.023743 5137.027832 174.059402 27417.912109 174.091064 4658375.0 174.122513 27320.832031 175.09494 7840.187988 194.949203 4383.187012 200.685135 4631.248535 206.188751 7326.639648 207.18837 6080.384277 256.299408 5410.910156 268.299286 1366333.875 268.357544 8340.716797 273.015228 8606.626953 282.315918 15037.320312 294.314178 19010.451172 308.330231 8731.288086 317.948425 5438.142578 354.335022 8194.59082 400.349518 10945.676758 412.348145 71716.632812 429.382751 999999.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350969 PEPMASS=429.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C28H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31-2)23-27(25)28/h18-19,23-24,29-30H,3-17,20-22H2,1-2H3 INCHIAUX=GHPVJRWLWYBJGR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350969 SCANS=7942 58.916828 1976.907959 66.049782 2541.716064 70.942047 2338.333008 92.551613 19967.242188 102.900047 2424.26001 132.064911 3651.894043 143.072311 3077.957275 144.080521 3758.764404 148.075134 11891.53418 159.06781 12053.155273 160.075607 48713.191406 162.054626 146547.15625 162.068634 6400.554199 162.077194 3786.056641 162.091064 127981.640625 162.102234 2419.566406 174.059967 3763.344727 174.091019 552341.3125 175.626404 2456.447754 176.070206 19200.3125 178.59967 2952.515625 266.99765 2731.788086 268.299225 172217.09375 268.328522 5109.484863 268.380737 2671.899658 282.285675 4158.416504 282.313873 16903.689453 308.400421 3015.935303 315.383789 2707.693115 412.348602 16884.642578 429.389801 114683.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016350970 PEPMASS=429.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C28H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31-2)23-27(25)28/h18-19,23-24,29-30H,3-17,20-22H2,1-2H3 INCHIAUX=GHPVJRWLWYBJGR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:4838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350970 SCANS=7943 50.43996 2153.471436 50.64077 1928.477783 54.958832 1934.800293 58.427441 2109.755859 77.254669 2112.777344 92.552803 6230.885742 118.463989 2214.712891 160.074539 8492.755859 162.091461 15466.541016 174.091095 60667.03125 219.790359 2341.637939 249.641571 2857.931641 268.29892 20087.189453 282.314758 5528.354492 343.855774 2957.162842 409.753174 2684.235352 411.368774 2910.402344 429.380066 21769.621094 429.429047 5227.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016350971 PEPMASS=429.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C28H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31-2)23-27(25)28/h18-19,23-24,29-30H,3-17,20-22H2,1-2H3 INCHIAUX=GHPVJRWLWYBJGR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:4934 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350971 SCANS=7944 57.082901 2297.015381 62.45031 2431.759277 66.874741 2547.982666 69.377403 2074.753174 70.506111 2204.109131 78.420898 2213.120605 79.581863 2052.293213 82.175072 2036.772949 83.182343 2411.422363 90.341476 2647.587891 92.549141 13679.632812 92.555397 5736.546387 102.110802 2425.523926 109.377571 2161.134766 113.759163 2607.353516 152.906464 2582.842529 159.067291 3299.173828 160.074554 11081.189453 162.055038 3639.148438 162.090622 27210.101562 165.549011 2914.409668 174.091064 127548.710938 177.342651 2385.430176 234.022858 2605.911865 268.299255 34104.664062 282.316467 3438.753418 429.38269 28210.363281 429.421204 3036.92749 END IONS BEGIN IONS TITLE=CCMSLIB00016350972 PEPMASS=369.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Heptadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C22H48N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-26-22(23)24/h25H,2-21H2,1H3,(H4,23,24,26) INCHIAUX=IQWVXRZZOJSJQK-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350972 SCANS=7945 54.455391 4008.891357 55.70557 4036.317627 57.070839 7165.51123 60.056419 39780.699219 60.184471 4093.583496 64.858727 4290.830566 69.566307 4589.84668 72.081512 174519.671875 72.085541 7123.044922 73.375809 4322.087891 73.883957 5352.664062 77.585243 11948.370117 85.101593 5206.376953 92.347061 5882.491211 92.551231 17351.763672 97.076393 121926.515625 114.086441 11875.354492 114.102768 2116327.25 114.115669 9964.936523 114.118973 11029.224609 114.127647 28339.648438 127.131477 5624.649902 144.080017 5463.742188 151.283142 5312.930176 174.091248 13252.665039 294.31543 11619.628906 310.27179 34778.28125 310.286469 28231.998047 310.346191 5202371.5 310.404724 24231.455078 310.420868 36734.121094 310.46283 8610.449219 352.368011 88526.53125 369.270386 9077.105469 369.298157 15908.010742 369.39447 2965284.0 369.468567 14484.394531 369.491058 20386.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016350973 PEPMASS=369.395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Heptadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C22H48N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-20-17-18-21-26-22(23)24/h25H,2-21H2,1H3,(H4,23,24,26) INCHIAUX=IQWVXRZZOJSJQK-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350973 SCANS=7946 53.254299 65522.480469 60.05632 324726.875 62.747292 83189.265625 63.81134 60493.882812 72.08152 1023303.6875 75.76812 67207.09375 77.372726 76985.109375 77.585472 102762.117188 92.551468 160268.84375 97.076591 771886.375 100.849113 72399.25 114.102783 14263519.0 188.309143 77540.109375 244.525772 90374.742188 310.272736 275198.8125 310.346161 37211968.0 310.421204 278394.46875 352.368347 510619.84375 369.394501 21026490.0 369.48941 111886.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016350974 PEPMASS=369.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Heptadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C22H48N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25-22(24)26-21-18-16-19-23/h2-21,23H2,1H3,(H3,24,25,26) INCHIAUX=NJCVQSIGQUQAPI-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350974 SCANS=7947 54.455391 4008.891357 55.70557 4036.317627 57.070839 7165.51123 60.056419 39780.699219 60.184471 4093.583496 64.858727 4290.830566 69.566307 4589.84668 72.081512 174519.671875 72.085541 7123.044922 73.375809 4322.087891 73.883957 5352.664062 77.585243 11948.370117 85.101593 5206.376953 92.347061 5882.491211 92.551231 17351.763672 97.076393 121926.515625 114.086441 11875.354492 114.102768 2116327.25 114.115669 9964.936523 114.118973 11029.224609 114.127647 28339.648438 127.131477 5624.649902 144.080017 5463.742188 151.283142 5312.930176 174.091248 13252.665039 294.31543 11619.628906 310.27179 34778.28125 310.286469 28231.998047 310.346191 5202371.5 310.404724 24231.455078 310.420868 36734.121094 310.46283 8610.449219 352.368011 88526.53125 369.270386 9077.105469 369.298157 15908.010742 369.39447 2965284.0 369.468567 14484.394531 369.491058 20386.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016350975 PEPMASS=369.395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Heptadecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C22H48N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25-22(24)26-21-18-16-19-23/h2-21,23H2,1H3,(H3,24,25,26) INCHIAUX=NJCVQSIGQUQAPI-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350975 SCANS=7948 53.254299 65522.480469 60.05632 324726.875 62.747292 83189.265625 63.81134 60493.882812 72.08152 1023303.6875 75.76812 67207.09375 77.372726 76985.109375 77.585472 102762.117188 92.551468 160268.84375 97.076591 771886.375 100.849113 72399.25 114.102783 14263519.0 188.309143 77540.109375 244.525772 90374.742188 310.272736 275198.8125 310.346161 37211968.0 310.421204 278394.46875 352.368347 510619.84375 369.394501 21026490.0 369.48941 111886.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016350976 PEPMASS=415.364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Heptadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C22H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-22(24)26-29-19-17-20(23)21(27)28/h20H,2-19,23H2,1H3,(H,27,28)(H3,24,25,26)/t20-/m0/s1 INCHIAUX=KQOCRCUVRHNHMN-FQEVSTJZSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350976 SCANS=7949 56.050419 127637.203125 58.040939 154304.046875 60.056541 276144.5625 70.065826 412505.1875 71.086113 105485.570312 72.041267 104824.585938 72.045097 1667628.75 72.080971 61230.0625 73.577583 62029.9375 74.060593 262451.46875 76.051239 1152315.125 83.085373 50487.890625 84.056007 63326.808594 85.101662 85572.414062 88.039833 369607.46875 89.584587 52495.492188 92.548149 107086.679688 92.553749 122605.046875 102.055191 347312.8125 106.061363 68159.445312 115.023666 54472.800781 116.073631 77315.75 116.082001 1605123.25 118.049988 13962086.0 120.066483 64014.355469 125.798767 70805.851562 135.66571 56341.21875 136.380478 59367.550781 160.043793 305450.09375 160.0504 252045.96875 160.061234 675138.0625 160.071442 42083124.0 160.09938 251203.25 211.161484 59634.898438 220.097656 63026.042969 233.934723 65883.257812 250.004868 59011.058594 256.300598 91014.671875 268.299927 139720.4375 294.246887 184146.640625 294.315002 26236310.0 296.331238 119531.523438 310.309631 231072.140625 312.288239 235987.109375 312.325287 261926.890625 322.312256 114466.601562 340.276276 105200.109375 340.320374 6155780.0 356.315521 831068.0 358.331848 166477.28125 371.378174 121020.835938 372.810425 54421.136719 373.343933 108298.117188 398.338531 65778.804688 415.363464 30924896.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350977 PEPMASS=415.364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Heptadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C22H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-20(21(27)28)17-19-29-26-22(23)24/h20,25H,2-19H2,1H3,(H,27,28)(H4,23,24,26)/t20-/m0/s1 INCHIAUX=NSDYHJWATPTWJN-FQEVSTJZSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350977 SCANS=7950 56.050419 127637.203125 58.040939 154304.046875 60.056541 276144.5625 70.065826 412505.1875 71.086113 105485.570312 72.041267 104824.585938 72.045097 1667628.75 72.080971 61230.0625 73.577583 62029.9375 74.060593 262451.46875 76.051239 1152315.125 83.085373 50487.890625 84.056007 63326.808594 85.101662 85572.414062 88.039833 369607.46875 89.584587 52495.492188 92.548149 107086.679688 92.553749 122605.046875 102.055191 347312.8125 106.061363 68159.445312 115.023666 54472.800781 116.073631 77315.75 116.082001 1605123.25 118.049988 13962086.0 120.066483 64014.355469 125.798767 70805.851562 135.66571 56341.21875 136.380478 59367.550781 160.043793 305450.09375 160.0504 252045.96875 160.061234 675138.0625 160.071442 42083124.0 160.09938 251203.25 211.161484 59634.898438 220.097656 63026.042969 233.934723 65883.257812 250.004868 59011.058594 256.300598 91014.671875 268.299927 139720.4375 294.246887 184146.640625 294.315002 26236310.0 296.331238 119531.523438 310.309631 231072.140625 312.288239 235987.109375 312.325287 261926.890625 322.312256 114466.601562 340.276276 105200.109375 340.320374 6155780.0 356.315521 831068.0 358.331848 166477.28125 371.378174 121020.835938 372.810425 54421.136719 373.343933 108298.117188 398.338531 65778.804688 415.363464 30924896.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350978 PEPMASS=392.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-21-19-23-17-18-24(27)25(28)22-23/h17-18,22,26-28H,2-16,19-21H2,1H3 INCHIAUX=PJAUORIUZHSSRD-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350978 SCANS=7951 50.530281 5996.94043 57.070679 47291.128906 58.065739 11399.186523 64.412804 6331.210449 65.039467 7515.811035 65.205849 5747.70166 71.086403 39107.605469 72.206757 7244.65332 73.200607 6759.828613 85.101677 50605.074219 91.054749 185016.859375 92.548607 18536.382812 92.554573 14055.561523 97.70652 7693.281738 98.086189 12959.570312 99.949501 6138.509766 109.064903 30119.894531 113.872559 6989.226074 119.049294 223500.859375 121.333366 7058.187012 122.027313 11026.663086 124.942169 7491.684082 125.059319 11255.257812 131.930756 6797.537598 137.05957 3993133.25 137.068085 55244.605469 137.081284 32001.861328 140.03743 405917.625 140.045853 7684.805176 146.076309 7524.884277 148.610535 6697.700195 158.568832 8844.739258 210.72023 6767.380859 256.299408 1097140.75 268.299255 279660.90625 296.330505 42907.03125 310.34671 14908.708984 392.213745 28182.210938 392.312592 873018.125 392.356476 5113713.0 392.435028 48704.160156 392.455505 51433.152344 392.486877 15130.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016350979 PEPMASS=392.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C25H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-21-19-23-17-18-24(27)25(28)22-23/h17-18,22,26-28H,2-16,19-21H2,1H3 INCHIAUX=PJAUORIUZHSSRD-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:4661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350979 SCANS=7952 57.070721 21686.998047 58.065762 8185.347656 64.409813 2589.817871 71.086197 23863.169922 72.089539 4200.552246 83.060562 4783.128906 85.101646 13098.249023 91.054543 26203.816406 92.548019 5792.608398 92.554123 8000.711914 95.085709 3144.65332 97.064758 3393.114258 97.963791 2399.358643 98.691483 2521.999512 105.070084 6388.055664 109.064774 6065.119629 113.059708 5304.908203 113.990639 2522.705078 116.472748 2415.023193 119.049278 26697.646484 120.293221 2590.056396 121.064713 7813.637207 122.026978 5259.388184 122.096481 5153.494629 130.065079 16171.780273 132.080582 6056.495605 137.059494 631829.0625 137.081207 3745.317383 140.037338 235389.171875 149.010696 3575.664551 149.023117 180983.28125 149.035553 3460.947998 149.059769 5987.271484 150.026459 85334.742188 150.038132 5506.859375 150.062927 7408.366211 151.075439 4729.622559 163.074768 4352.174805 164.063629 2703.472412 164.07811 4889.311035 167.033524 20428.775391 168.036987 10079.197266 178.246384 2673.445312 179.050156 2651.082031 256.299286 166348.234375 261.136932 4407.024902 263.154327 3656.465332 268.299347 40971.574219 296.330292 27063.183594 302.056702 3221.55127 308.425415 2839.148926 310.344086 12758.501953 318.966736 2876.081543 339.268463 5211.798828 356.29361 12007.708984 364.366821 22594.742188 374.191376 4114.680664 374.338501 5684.425781 392.212341 14931.949219 392.317902 908787.75 392.354492 577116.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016350980 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21(23)24/h22H,2-20H2,1H3,(H,23,24) INCHIAUX=CINGCHMEMOVUMJ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350980 SCANS=7953 51.63007 119894.265625 55.04689 133131.703125 57.068119 162433.765625 57.070759 2340809.0 59.552761 115168.0 62.92012 133938.140625 69.034286 525240.125 71.086243 2739247.5 72.279457 126202.53125 74.985023 131316.9375 85.101646 2520453.75 85.581993 473343.6875 86.060547 24773298.0 87.044548 17847618.0 92.550087 644914.5625 104.071274 697106.375 118.796806 144363.796875 169.307404 143059.234375 176.406982 155544.96875 177.924133 157612.15625 217.313766 146597.078125 221.050537 140060.921875 252.387405 178175.328125 254.283081 326324.9375 256.299255 12076354.0 296.329041 175275.90625 324.325439 6107465.0 335.983551 187219.546875 342.224213 765845.625 342.249634 1979447.625 342.266968 1502614.875 342.335907 257471584.0 342.404877 1515925.5 342.422424 1802377.375 342.446716 493247.375 342.471497 301254.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016350981 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C21H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-20-17-18-21(23)24/h22H,2-20H2,1H3,(H,23,24) INCHIAUX=CINGCHMEMOVUMJ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350981 SCANS=7954 53.367008 120246.203125 57.070789 3173428.25 69.034271 613256.0 71.086281 3850897.5 85.1017 3203555.5 85.582161 570616.0 86.049744 182155.578125 86.060593 35038816.0 87.044579 25075306.0 92.547897 303520.1875 92.55442 468356.34375 104.070969 1040671.75 148.650925 154249.078125 163.144318 162796.875 254.283508 220887.59375 256.299377 16917080.0 324.325439 8709962.0 342.148987 334309.5625 342.200256 377850.59375 342.224548 806073.1875 342.249847 2188716.0 342.267242 1845304.125 342.33606 307981376.0 342.405304 1645489.125 342.422699 2307562.0 342.446625 716670.3125 342.499207 416283.75 END IONS BEGIN IONS TITLE=CCMSLIB00016350982 PEPMASS=350.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-22-20-24-21-25-22/h20-21,23H,2-19H2,1H3,(H,24,25) INCHIAUX=DVBCEBJKXVPDGF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350982 SCANS=7955 52.938278 262497.71875 56.010319 306564.875 64.233589 363003.21875 64.927071 291948.3125 71.086243 520409.0 83.060913 100091240.0 83.071136 589864.4375 87.58622 1103176.625 92.54837 639888.6875 92.55468 1124222.75 95.055679 348927.96875 95.06076 22719610.0 112.087303 1693311.25 118.241386 325543.65625 130.700638 325379.9375 146.614563 379322.65625 256.299316 5925600.0 268.299225 17418142.0 268.328491 564269.6875 306.31427 797344.5 329.036469 367798.96875 348.336456 4594571.0 350.262726 3342998.5 350.282349 3110748.25 350.352142 566559360.0 350.442902 3430889.25 END IONS BEGIN IONS TITLE=CCMSLIB00016350983 PEPMASS=350.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-22-20-24-21-25-22/h20-21,23H,2-19H2,1H3,(H,24,25) INCHIAUX=DVBCEBJKXVPDGF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350983 SCANS=7956 50.500141 15821.754883 76.046532 17984.595703 82.050041 19116.144531 83.050743 28579.005859 83.060944 4428503.0 85.101357 16942.833984 87.586143 54770.160156 92.553261 99890.070312 95.060822 1073877.875 95.212029 18975.271484 112.087288 98717.757812 182.281998 16770.320312 182.337555 17621.771484 185.045029 18657.660156 256.299194 238868.46875 268.299316 671773.3125 306.315063 32315.166016 348.336761 184165.71875 350.262543 178895.234375 350.305573 66503.140625 350.352234 28142604.0 350.443024 158286.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016350984 PEPMASS=350.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-22-20-24-21-25-22/h20-21,23H,2-19H2,1H3,(H,24,25) INCHIAUX=DVBCEBJKXVPDGF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350984 SCANS=7957 71.68885 617859.0625 72.40374 669413.25 78.255386 545787.875 83.060928 168922432.0 87.586143 2041346.5 87.591026 551236.875 91.764214 605204.625 92.548172 1072980.25 92.553589 1451392.875 95.055847 601980.4375 95.060791 41551984.0 98.839828 575346.4375 112.087212 3084175.0 124.915619 633432.6875 152.97229 580844.8125 165.90683 647086.875 186.557175 658620.1875 256.299316 9278027.0 268.277222 617189.375 268.299286 27390286.0 306.3172 992231.75 309.097321 680344.9375 348.336609 7362393.5 350.262573 5558401.5 350.352203 978441600.0 350.442688 5720978.0 END IONS BEGIN IONS TITLE=CCMSLIB00016350985 PEPMASS=350.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C22H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23-19-17-22-20-24-21-25-22/h20-21,23H,2-19H2,1H3,(H,24,25) INCHIAUX=DVBCEBJKXVPDGF-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350985 SCANS=7958 51.159809 95400.0625 54.447182 102313.078125 56.050549 87501.429688 61.713989 97859.148438 65.737953 102567.75 71.086166 164288.125 75.002869 94916.148438 79.135117 97853.460938 82.050194 134340.859375 82.054123 128083.210938 83.060921 28600410.0 83.082443 105477.21875 85.301849 120876.945312 87.585999 316641.65625 92.551811 720073.4375 95.055901 108222.257812 95.060799 6617405.5 98.453102 95762.546875 112.004959 91391.539062 112.087173 563529.4375 256.299194 1372245.125 268.277802 67613.945312 268.299103 4819431.5 297.430847 117598.015625 306.314178 208223.796875 321.663574 152335.890625 348.336639 1353701.75 350.186523 226374.296875 350.262299 1086084.75 350.352173 182074096.0 350.442566 1074292.125 350.540649 186966.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016350986 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27-24(26)28-21-18-16-19-22(25)23(29)30/h22H,2-21,25H2,1H3,(H,29,30)(H3,26,27,28)/t22-/m0/s1 INCHIAUX=XEMFHBSRZYZGSZ-QFIPXVFZSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350986 SCANS=7959 52.286968 19562.664062 52.889351 19823.587891 57.070641 62865.679688 60.056461 269068.09375 64.894897 18488.617188 66.039139 18972.251953 67.054863 29859.421875 69.070503 37619.699219 70.065971 25064.763672 71.086327 22956.980469 82.065468 52317.382812 84.081337 4737228.0 85.065224 137150.75 85.101883 35637.355469 86.091629 35655.378906 86.09697 853672.6875 90.50264 20820.683594 92.548317 37071.238281 92.554626 74094.296875 97.076202 56650.402344 98.096977 56105.9375 99.092033 544605.3125 102.091377 60313.074219 106.847397 61504.796875 111.091911 323090.90625 112.075882 685000.8125 114.091553 36256.027344 124.087196 38496.132812 126.09314 47826.675781 126.102623 1191678.75 127.086594 1129249.5 127.096107 49802.566406 128.118195 2160037.25 130.086182 378068.09375 136.077866 21756.917969 136.086807 148828.671875 137.070526 45299.28125 144.089691 92342.03125 144.112991 12867179.0 144.136795 93449.046875 151.153381 21290.671875 154.097122 480885.21875 155.081238 70654.421875 172.107758 973383.8125 174.090897 50802.753906 188.126648 56259.316406 191.395096 20465.224609 220.082367 39983.957031 255.193741 24657.302734 256.299286 215370.25 294.31665 109195.5 322.346313 3273831.5 324.361847 5742642.0 338.334991 23148.46875 339.374054 27056.408203 340.356964 82810.617188 341.389008 69124.335938 349.355896 195388.671875 350.340698 79335.3125 364.368042 435951.625 365.352478 65667.929688 366.337769 79345.304688 366.383057 665558.625 367.367554 1463585.75 367.404053 32168.828125 368.351715 3585924.75 383.358856 31700.386719 383.410065 993309.0625 383.460144 34117.796875 385.378571 121349.601562 391.378357 59311.777344 397.278748 25285.154297 409.387726 105332.679688 410.37384 1065766.375 427.211273 44798.78125 427.278931 192843.1875 427.303284 140717.25 427.400055 29856994.0 427.493195 162617.46875 427.521027 221215.359375 427.624146 36082.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016350987 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-27-22(23(29)30)19-16-18-21-28-24(25)26/h22,27H,2-21H2,1H3,(H,29,30)(H4,25,26,28)/t22-/m0/s1 INCHIAUX=NOYUMBDZAMPRPP-QFIPXVFZSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350987 SCANS=7960 52.286968 19562.664062 52.889351 19823.587891 57.070641 62865.679688 60.056461 269068.09375 64.894897 18488.617188 66.039139 18972.251953 67.054863 29859.421875 69.070503 37619.699219 70.065971 25064.763672 71.086327 22956.980469 82.065468 52317.382812 84.081337 4737228.0 85.065224 137150.75 85.101883 35637.355469 86.091629 35655.378906 86.09697 853672.6875 90.50264 20820.683594 92.548317 37071.238281 92.554626 74094.296875 97.076202 56650.402344 98.096977 56105.9375 99.092033 544605.3125 102.091377 60313.074219 106.847397 61504.796875 111.091911 323090.90625 112.075882 685000.8125 114.091553 36256.027344 124.087196 38496.132812 126.09314 47826.675781 126.102623 1191678.75 127.086594 1129249.5 127.096107 49802.566406 128.118195 2160037.25 130.086182 378068.09375 136.077866 21756.917969 136.086807 148828.671875 137.070526 45299.28125 144.089691 92342.03125 144.112991 12867179.0 144.136795 93449.046875 151.153381 21290.671875 154.097122 480885.21875 155.081238 70654.421875 172.107758 973383.8125 174.090897 50802.753906 188.126648 56259.316406 191.395096 20465.224609 220.082367 39983.957031 255.193741 24657.302734 256.299286 215370.25 294.31665 109195.5 322.346313 3273831.5 324.361847 5742642.0 338.334991 23148.46875 339.374054 27056.408203 340.356964 82810.617188 341.389008 69124.335938 349.355896 195388.671875 350.340698 79335.3125 364.368042 435951.625 365.352478 65667.929688 366.337769 79345.304688 366.383057 665558.625 367.367554 1463585.75 367.404053 32168.828125 368.351715 3585924.75 383.358856 31700.386719 383.410065 993309.0625 383.460144 34117.796875 385.378571 121349.601562 391.378357 59311.777344 397.278748 25285.154297 409.387726 105332.679688 410.37384 1065766.375 427.211273 44798.78125 427.278931 192843.1875 427.303284 140717.25 427.400055 29856994.0 427.493195 162617.46875 427.521027 221215.359375 427.624146 36082.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016350988 PEPMASS=370.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19-20(24)18-21(23)22(25)26/h20-21,24H,2-19H2,1H3,(H,25,26) INCHIAUX=GMRIBHLKFZTLCA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350988 SCANS=7961 52.198978 19566.708984 53.791618 19282.355469 56.38073 21404.388672 57.070961 36303.605469 65.433403 23549.417969 68.050217 144004.546875 70.396591 24369.107422 71.086319 57890.550781 77.50396 21262.576172 81.079857 28656.416016 85.101791 65932.9375 86.060547 539582.8125 92.552109 56446.710938 92.58094 43744.359375 94.852814 21185.761719 100.070053 40601.617188 100.075974 295414.34375 114.055222 95568.0625 114.103027 84187.148438 115.4673 26186.792969 132.065445 581817.5625 175.39209 22376.861328 217.72493 23003.503906 306.283691 44424.363281 306.31488 441542.71875 311.350098 218413.8125 322.748108 27013.322266 324.223267 37572.65625 324.325439 9107617.0 324.359436 478737.09375 352.321899 112010.6875 370.232941 176505.296875 370.33075 31424396.0 370.429871 168595.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016350989 PEPMASS=436.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C26H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23(26(30)31)20-22-17-18-24(28)25(29)21-22/h17-18,21,23,27-29H,2-16,19-20H2,1H3,(H,30,31) INCHIAUX=GGYQCPWKYXWBCT-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350989 SCANS=7962 50.305439 7195.855469 52.98354 8219.469727 57.068501 7741.822754 57.070721 91533.429688 60.045151 21027.990234 71.086212 93502.5625 74.024178 10680.308594 74.29953 9855.450195 85.101723 79207.070312 87.097656 10061.587891 88.0345 14332.888672 88.039749 260459.578125 88.328789 9296.399414 91.054688 12518.546875 92.554169 34251.003906 97.581688 10962.166992 101.109177 9143.609375 107.049263 80024.492188 109.082878 19080.988281 111.044067 89430.820312 119.049004 16357.433594 123.044281 12809.365234 125.05986 27945.058594 135.043869 791731.25 137.059494 229463.609375 139.038727 1266773.75 149.059708 35231.730469 152.060394 11409.87793 152.070343 656923.25 153.054611 16166.845703 163.024796 13466.547852 163.038651 415907.5 166.085999 286351.375 174.09137 26797.798828 175.094803 10687.273438 181.049133 797476.6875 194.081009 16073.821289 198.075531 102277.226562 254.284546 12891.201172 256.276703 21046.896484 256.299225 1015731.375 268.299072 16664.390625 311.350983 15451.625 312.289032 229003.234375 370.396301 28254.814453 390.202057 14793.932617 390.229401 36191.953125 390.335754 5927222.0 390.417023 33401.65625 390.437042 26812.060547 390.47229 18629.808594 418.330719 30511.859375 436.341156 8296497.5 436.465271 48381.480469 END IONS BEGIN IONS TITLE=CCMSLIB00016350990 PEPMASS=436.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C26H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-23(26(30)31)20-22-17-18-24(28)25(29)21-22/h17-18,21,23,27-29H,2-16,19-20H2,1H3,(H,30,31) INCHIAUX=GGYQCPWKYXWBCT-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:4656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350990 SCANS=7963 57.070549 9923.823242 71.086182 13000.800781 73.220467 2301.650635 73.249573 2510.551025 81.070389 2695.977295 85.101822 3529.300781 87.27935 3103.0979 88.03965 11470.780273 92.548851 9159.475586 92.555077 6100.853027 99.044434 3405.467529 105.070389 5306.247559 107.049156 3696.576904 111.044037 5492.045898 113.13192 3000.679443 117.954323 2437.577148 121.064568 3642.003418 122.096451 6242.09668 123.08049 3592.509033 129.741119 2875.55249 135.043884 43452.269531 137.059448 14371.720703 139.038757 68204.375 139.0466 1592.134521 140.746628 3340.118408 147.064774 2909.719238 149.010773 3708.772217 149.023178 150184.53125 149.03537 4342.412109 152.070435 35563.957031 163.038712 24031.326172 166.08638 16918.857422 167.033676 35102.503906 181.049088 46721.992188 198.075195 5274.813477 202.621445 2527.04126 253.227417 6388.484863 256.299255 54546.546875 312.288605 11644.209961 390.335724 340669.5625 436.341064 542739.6875 436.424774 16454.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016350991 PEPMASS=370.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(25)26)20-21(2)3/h21-22,24H,4-20H2,1-3H3,(H,25,26) INCHIAUX=ZHSRSCGOIJVHAH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350991 SCANS=7964 54.65451 2666.597656 57.070221 23518.644531 60.917629 3147.736572 62.522049 2538.965332 71.086227 34313.964844 81.088417 12076.152344 81.09259 3566.608887 85.101723 28376.783203 86.060738 19666.298828 86.096962 240552.65625 86.101768 10912.963867 86.555977 4388.185547 87.044006 10949.766602 92.550117 8067.49707 92.58931 10114.847656 100.075417 5453.956055 100.11264 19517.371094 114.090759 9508.353516 119.226669 3020.617188 128.725891 3357.23291 132.06488 5328.455566 132.101898 69661.8125 132.648224 3558.220459 255.228973 4278.115723 266.283813 6344.671387 268.300079 34214.5625 282.315399 43485.894531 284.328888 5470.227539 324.282471 35278.710938 324.297729 27554.707031 324.361816 5599976.5 324.423889 25876.826172 324.442444 37144.894531 352.357239 15188.503906 370.241302 8728.489258 370.269104 37190.246094 370.332855 210986.390625 370.367523 5166337.5 370.445251 24955.613281 370.465149 33006.441406 370.492157 11236.686523 END IONS BEGIN IONS TITLE=CCMSLIB00016350992 PEPMASS=370.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C23H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(25)26)20-21(2)3/h21-22,24H,4-20H2,1-3H3,(H,25,26) INCHIAUX=ZHSRSCGOIJVHAH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350992 SCANS=7965 55.86124 29119.96875 56.829041 29517.011719 57.070961 194713.453125 64.416473 29192.132812 66.052406 30577.703125 68.050278 192277.546875 70.893913 30932.953125 71.086319 254757.671875 74.262306 29518.138672 81.08007 42269.367188 81.08886 57916.019531 83.073982 28775.335938 85.101669 264402.5625 86.060593 1143664.375 86.065277 28450.578125 86.091637 48553.222656 86.096916 1208664.625 92.552719 163142.453125 92.580757 87925.960938 92.58976 67542.140625 100.07605 758229.75 100.112328 104165.46875 105.070137 77993.726562 106.693169 29519.283203 111.638474 33684.261719 114.054817 137310.9375 120.492706 33206.832031 128.070877 39501.652344 132.065445 857547.1875 132.101715 291006.6875 202.836929 35539.09375 255.976273 34935.496094 268.299988 169910.40625 282.314148 166373.015625 306.314911 719300.625 324.244232 70531.945312 324.259918 53830.5 324.324799 15834598.0 324.361633 26668894.0 324.404236 173893.984375 324.423401 171322.15625 324.441772 183288.453125 324.465179 87604.382812 352.319733 182908.390625 352.357452 49403.296875 370.233185 241463.453125 370.253052 128706.304688 370.330048 40849232.0 370.368286 20216050.0 370.429688 223767.09375 370.44278 140152.078125 370.462128 247223.828125 370.490295 86398.296875 370.541199 54467.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016350993 PEPMASS=378.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C20H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-20-25(22,23)24/h3-20H2,1-2H3,(H,22,23,24) INCHIAUX=MBYWMXJJSZMJCA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350993 SCANS=7966 57.07085 1355521.375 58.063358 123108.539062 58.06596 1638654.75 59.942089 90369.78125 71.086288 1549623.375 72.081627 102653.054688 76.668213 110156.375 76.720306 92590.078125 78.994423 98621.429688 85.101753 1217906.125 92.552193 114870.109375 94.573387 444219.78125 96.995857 214400.953125 121.064941 530704.0625 122.027519 832624.6875 122.068237 640996.125 138.022064 196668.46875 140.014862 333837.8125 140.037369 44922828.0 152.039032 160546.265625 178.449249 111680.507812 279.687866 122889.976562 282.314911 4737669.0 296.330536 1714987.875 378.148254 155782.125 378.172546 497149.8125 378.201691 1440627.375 378.224762 1127402.625 378.302826 222293296.0 378.381927 2122223.25 378.401276 812645.375 END IONS BEGIN IONS TITLE=CCMSLIB00016350994 PEPMASS=378.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C20H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-20-25(22,23)24/h3-20H2,1-2H3,(H,22,23,24) INCHIAUX=MBYWMXJJSZMJCA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350994 SCANS=7967 52.312611 16645.117188 57.07085 265856.15625 58.06332 30509.699219 58.06596 301704.0 68.977318 17089.054688 71.082512 21690.439453 71.086273 305538.90625 74.23439 20330.703125 83.060417 23711.824219 85.1017 271716.46875 92.548729 50839.671875 92.554527 34788.585938 94.573502 96895.859375 94.578911 20936.386719 96.995987 52997.273438 121.06485 620883.8125 122.027161 154965.0 122.068207 566618.6875 123.071114 207721.765625 138.022278 38242.457031 140.014847 64505.398438 140.037384 9744078.0 152.038376 31982.582031 257.3013 81572.890625 258.30545 67426.984375 282.315094 1149015.625 296.331177 316590.5625 345.345123 25168.162109 350.352081 88225.585938 378.114899 49212.011719 378.201477 287795.34375 378.224792 243511.203125 378.302948 46697552.0 378.357208 1082496.375 378.381592 280777.78125 378.406006 228080.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016350995 PEPMASS=378.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C20H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-20-25(22,23)24/h3-20H2,1-2H3,(H,22,23,24) INCHIAUX=MBYWMXJJSZMJCA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350995 SCANS=7968 55.463459 4791.76416 55.643608 7230.314941 57.07085 91261.210938 58.06337 7793.035645 58.06599 105244.117188 61.110699 6639.160645 63.011181 5132.848633 63.169571 5907.664551 71.082939 8815.404297 71.086243 101413.125 71.813103 5682.154785 72.081352 7707.783691 79.817993 5525.006836 80.460838 5816.758301 83.060883 65082.191406 85.101791 70733.734375 87.684509 6697.643066 89.010597 6596.803711 92.550919 22446.427734 94.57354 23450.089844 95.060837 18059.001953 96.995781 9059.483398 121.064888 58557.984375 122.02729 49982.464844 122.068314 43870.027344 123.07 11225.237305 137.343338 6722.662598 138.021988 15363.97168 140.014908 20408.292969 140.037415 2790446.25 140.059891 20664.546875 160.075378 29889.935547 164.632584 6749.794434 188.037399 15692.301758 217.859711 8461.979492 241.127777 8011.820312 258.305664 8501.297852 269.457489 8734.297852 280.194275 6619.935059 282.315002 288832.125 296.330902 125393.679688 332.144745 21637.744141 350.352631 213003.453125 361.103638 26251.632812 361.171234 10353.31543 376.295166 7718.148438 378.201691 79135.9375 378.302979 12852069.0 378.382538 323677.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016350996 PEPMASS=378.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C20H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-20-25(22,23)24/h3-20H2,1-2H3,(H,22,23,24) INCHIAUX=MBYWMXJJSZMJCA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:4662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350996 SCANS=7969 51.160301 2991.24292 57.07082 19260.417969 58.06599 25203.765625 58.928921 2695.892822 67.054916 5068.667969 70.794601 2491.879883 71.086327 18725.494141 73.065231 2839.981934 79.63855 2743.748047 81.070503 4600.028809 83.06076 3278.590576 85.101753 14797.046875 89.06031 2756.555176 92.553307 8536.499023 93.956047 2751.572998 94.573807 4614.102051 95.060638 2519.810303 95.085876 8050.336914 96.995697 3596.048584 97.065407 3553.821289 101.05986 2378.208496 105.070152 4680.572754 108.068428 2492.605957 109.006042 3229.985107 113.059807 3722.412842 121.06472 9381.938477 122.026947 10155.356445 122.068497 5667.665527 122.096817 5689.365234 126.022118 6912.140137 126.030899 6852.193359 138.022202 3621.143555 140.037384 591301.3125 153.090714 2773.727783 158.153732 6055.001465 174.090607 5454.241211 242.210892 7760.875488 282.314758 77070.328125 296.330353 41042.53125 297.166626 5280.024902 307.189178 3861.820557 325.158844 4300.080566 343.165588 6433.579102 350.352814 29968.791016 360.221252 7888.20459 378.200806 20607.378906 378.224426 24177.740234 378.302856 3128901.25 378.382751 109906.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016350997 PEPMASS=400.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Heptadecanal (known isomers: 0; isobaric peaks in run: 7) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C20H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(2)19-20-25(22,23)24/h3-20H2,1-2H3,(H,22,23,24) INCHIAUX=MBYWMXJJSZMJCA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350997 SCANS=7970 54.26371 2641.451416 56.050251 10353.571289 56.165051 2615.519775 56.285622 3071.312744 56.468071 2902.837891 57.070629 12021.125 58.0658 14690.303711 60.55492 2866.251709 63.111599 2872.938721 63.825161 3591.060547 66.548637 3043.338379 70.065659 14536.90625 71.086304 23237.277344 72.081306 14768.616211 72.084663 2797.781982 76.663788 3071.918213 83.085991 3442.154785 84.08123 3776.623535 84.889664 3202.083252 85.101501 17067.167969 88.076187 7210.709961 92.549049 6523.219727 92.554558 7818.306641 98.060257 6046.630859 100.069603 6203.352051 102.040192 2881.886719 102.055313 45669.980469 104.632233 3230.689941 105.070168 7185.017578 108.827377 3018.66748 116.070824 35509.089844 116.539932 3096.767578 118.065491 16703.208984 119.068657 6115.163574 128.143387 4966.641113 130.08606 7538.6875 130.977142 20948.443359 132.080704 97448.015625 133.075134 4275.621582 133.084213 50780.824219 140.037277 35887.203125 144.056839 7671.606934 144.080627 1120809.125 144.110916 4560.477539 145.049561 14836.200195 145.084122 633158.6875 145.093048 6088.784668 152.037613 20909.220703 160.075455 515206.25 161.106918 13187.15332 162.019241 14729.430664 177.101883 78125.65625 222.11525 33774.277344 224.131134 495832.0625 224.154587 6209.672852 240.089905 4371.925293 240.126144 128853.53125 247.088013 3758.769287 268.268921 5229.163086 268.299438 352262.03125 269.302704 690686.9375 279.093567 40697.285156 282.314911 25245.392578 294.315033 118087.21875 296.330597 385321.25 312.325745 54175.09375 322.309326 48078.453125 340.320404 593171.25 354.336304 40065.152344 354.372803 6523.357422 356.351227 9031.458984 358.330841 86045.71875 382.32785 11387.291992 382.368805 9871.807617 387.239807 4647.942871 400.17453 20736.289062 400.285583 3377742.0 400.333893 169209.421875 400.378052 530963.125 END IONS BEGIN IONS TITLE=CCMSLIB00016350998 PEPMASS=400.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(26)27)20(2)28-21(3)25/h20,22,24H,4-19H2,1-3H3,(H,26,27)/t20-,22+/m1/s1 INCHIAUX=GIQWUHSOXNRICE-IRLDBZIGSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350998 SCANS=7971 53.217999 23645.390625 55.590321 17427.544922 56.050301 261920.734375 57.034279 19888.400391 57.070782 342965.0 58.06575 73271.125 69.070763 23263.453125 70.065727 250458.375 71.08625 427651.65625 72.081337 95646.617188 74.060516 78306.5625 77.800179 24499.0 83.085869 71780.25 84.044983 43891.34375 84.081123 63665.242188 85.078842 23537.410156 85.101692 427269.4375 86.200203 22044.820312 88.03981 35172.285156 88.076286 143805.640625 92.550919 51642.433594 97.101463 54342.035156 98.060463 125127.882812 99.117279 24674.992188 100.08326 33394.71875 102.048126 46002.71875 102.055237 1275511.125 112.112007 26380.966797 115.954536 19942.111328 116.070702 909648.6875 118.064972 108467.09375 119.067963 44776.660156 120.065628 52349.453125 130.977264 19052.34375 132.080612 528030.6875 133.084183 244672.84375 144.062973 38591.015625 144.080612 6695119.0 145.039078 43747.355469 145.049667 398435.6875 145.084076 3853418.25 150.682251 25290.835938 158.172287 23120.412109 219.05632 82474.015625 254.283569 65947.726562 266.281952 28240.6875 268.299377 2284961.75 269.302643 4478159.5 279.092712 1740969.125 279.124237 48893.519531 284.292908 29950.707031 294.315002 3080471.25 294.349121 60652.835938 296.330414 380021.5625 312.288666 55192.410156 312.325531 1437349.125 314.305634 29710.537109 320.136566 25274.75 322.309723 1209147.75 340.234741 108490.367188 340.251892 76038.570312 340.320343 15771982.0 340.405212 105708.460938 340.429138 46776.433594 354.336487 895614.1875 358.330719 1775295.625 382.330078 290242.28125 382.372864 27108.726562 400.231812 52377.136719 400.284943 945837.125 400.340363 8331282.5 400.37738 1657369.75 400.481873 36543.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016350999 PEPMASS=400.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C23H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(26)27)20(2)28-21(3)25/h20,22,24H,4-19H2,1-3H3,(H,26,27)/t20-,22+/m1/s1 INCHIAUX=GIQWUHSOXNRICE-IRLDBZIGSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016350999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016350999 SCANS=7972 56.05032 21431.853516 57.07077 25591.478516 58.065701 4543.848633 58.48275 3169.962402 65.961189 3299.218018 69.070824 2908.929199 70.065826 21972.408203 71.086327 35050.976562 72.081306 9104.524414 74.060623 8175.092773 82.143333 3014.841797 82.375847 3016.135742 84.081459 5653.843262 85.078728 5038.631836 85.101463 37297.859375 88.03965 4363.953125 88.075974 13817.535156 92.553169 4175.056152 96.211983 3316.575684 98.060303 14796.790039 102.055229 99837.585938 116.070847 79071.164062 116.19455 3835.077148 126.126923 3460.314697 130.086227 6425.192871 132.08046 13669.415039 133.084091 7181.432617 144.063934 5740.711914 144.067795 4785.748535 144.080551 175315.390625 145.049271 30067.839844 145.084015 105604.34375 162.867905 3905.837891 235.124847 4134.935547 256.299774 3590.205322 268.299133 60348.144531 269.302643 118919.617188 286.973846 3682.686279 294.314972 263575.65625 296.330658 52700.585938 312.289673 6727.98584 312.325439 118250.148438 312.354645 3054.251465 314.302063 3326.2771 322.309601 101166.414062 336.878906 3542.787598 340.234528 10063.745117 340.320282 1470641.375 340.430695 4676.655273 347.975983 3461.424805 354.335846 86118.734375 354.378143 6542.283691 356.351715 4710.535156 358.33075 146139.75 382.331116 22996.316406 383.305969 16246.571289 400.23291 7447.205078 400.285339 246475.703125 400.340942 934034.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016351000 PEPMASS=458.346 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-22(25(30)31)19-21-32-24(29)18-17-23(27)28/h22,26H,2-21H2,1H3,(H,27,28)(H,30,31)/t22-/m0/s1 INCHIAUX=ILXWZSGNCKUGCL-QFIPXVFZSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351000 SCANS=7973 50.924622 3936.035645 50.927109 69205.890625 56.050201 6778.230957 57.044231 2169.046631 57.070629 5470.253906 57.199162 2600.611328 57.29557 2248.292969 65.486816 2394.492432 68.074013 2446.587891 70.065811 36084.8125 71.085716 9749.696289 74.024033 8274.824219 74.060753 26624.878906 76.049431 2886.415039 84.044456 4776.998047 85.101318 9796.506836 88.039864 17039.714844 92.551613 6034.501465 101.023354 13418.400391 102.055237 87371.109375 102.203796 3273.782715 105.069763 7621.085938 114.584534 5040.129395 120.065277 10552.624023 122.096207 7059.10791 174.090469 13512.366211 175.096878 12476.878906 176.100922 6487.516602 187.222107 3141.829102 203.054367 11688.645508 220.080521 4203.517578 268.29892 5156.568359 277.904175 3104.819824 294.314941 514699.65625 294.384369 3976.607178 312.290527 16079.041016 312.325073 229184.0 336.219513 4045.354736 337.222412 7272.545898 340.320282 690964.3125 348.335938 4851.001465 358.330719 243788.328125 358.37738 3245.009033 362.646667 3747.237061 440.37851 6228.147461 456.232422 9333.703125 458.34671 1225622.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351001 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-26-24-22-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24H2,1H3 INCHIAUX=MOPDBEWKNGFLIY-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351001 SCANS=7974 50.28606 389350.0 57.070641 1256973.125 59.390709 401178.71875 61.792389 388217.71875 68.977814 404903.25 71.08622 2209522.75 77.039177 644511.1875 79.054733 2016637.75 80.103401 393859.15625 81.374313 428277.75 85.101753 1288217.625 90.088409 1402525.125 92.552834 3093136.25 95.049583 919540.375 103.054619 2469457.25 105.055634 1692308.625 105.070183 260797408.0 105.081451 1430202.75 105.084953 1734858.625 122.096397 2825271.25 191.126694 410951.375 212.035049 471036.71875 235.911499 494255.25 246.172134 419347.375 250.49556 509484.625 256.300171 690643.0 268.2995 8436945.0 294.456757 475554.28125 360.267883 5097890.0 360.287872 2409079.25 360.361664 726535552.0 360.435699 5042096.5 360.45462 5331710.0 360.48053 1644667.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351002 PEPMASS=360.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C25H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-26-24-22-25-20-17-16-18-21-25/h16-18,20-21,26H,2-15,19,22-24H2,1H3 INCHIAUX=MOPDBEWKNGFLIY-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351002 SCANS=7975 51.02396 13705.308594 52.065182 7825.020508 55.391609 9040.054688 57.0709 65471.242188 65.737389 11538.352539 71.086357 71102.03125 77.039307 33123.746094 78.514671 8898.098633 79.051331 8571.404297 79.054947 104123.734375 85.101501 74184.195312 90.088432 51351.464844 93.174896 8785.076172 95.0495 38273.191406 103.054688 88582.125 105.038727 18306.730469 105.051453 26975.966797 105.055458 86492.40625 105.058449 76202.726562 105.070183 13078068.0 105.08152 74093.445312 105.084846 85974.007812 105.089157 40632.828125 105.097618 22968.583984 105.945831 10998.762695 112.416542 10355.40918 119.085663 20466.167969 122.087677 10952.955078 122.09639 197341.703125 122.10479 16282.84375 128.893204 9514.341797 141.758896 11332.72168 146.096512 29218.933594 159.843735 9238.803711 168.22168 11549.394531 254.282516 12655.673828 256.299103 30561.398438 268.276855 11154.561523 268.299225 442588.03125 268.328003 17851.28125 360.215118 34914.183594 360.267426 176872.421875 360.287628 83942.328125 360.361694 25493354.0 360.43576 175151.09375 360.454712 185222.96875 360.482452 62732.402344 360.506775 25501.728516 360.536133 31996.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016351003 PEPMASS=364.288 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C19H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-24(21,22)23/h20H,2-19H2,1H3,(H,21,22,23) INCHIAUX=WAPBPWUKGMOPCZ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351003 SCANS=7976 53.516731 2649.093018 56.661449 2785.058594 57.070789 65407.480469 58.066029 17610.542969 69.070412 4601.243652 71.086288 72476.375 72.561729 2846.024658 83.060944 681473.0 83.086281 4009.238525 85.101723 65865.515625 89.929764 3631.176514 90.765892 3952.444824 91.070213 6857.057129 91.090599 6298.179688 92.552742 4138.982422 95.060806 165207.171875 105.07029 11314.586914 108.01162 122484.492188 112.087334 16964.347656 122.096687 16545.117188 124.087097 12520.991211 126.003113 8570.894531 126.014229 18157.570312 126.02195 1117342.75 126.52784 3107.805664 131.609558 3026.146484 137.059753 11239.849609 158.118057 6662.619629 174.09082 5749.135742 234.149246 6075.182129 268.29834 15936.898438 270.315186 44564.441406 279.148285 5975.529785 282.284485 10380.888672 282.314911 242700.8125 318.243195 6165.063477 320.332611 5096.583984 346.321991 15073.660156 362.350739 35477.726562 364.194183 31552.542969 364.214386 34486.566406 364.247406 83011.101562 364.288696 3424733.25 364.367188 4258598.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351004 PEPMASS=399.372 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C27H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-28-23-21-25-24-29-27-20-17-16-19-26(25)27/h16-17,19-20,24,28-29H,2-15,18,21-23H2,1H3 INCHIAUX=WFMDVMYSLQQDKH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351004 SCANS=7977 50.665119 19130.755859 50.926498 19824.316406 56.886391 18449.611328 57.06881 23674.755859 57.07132 27714.966797 64.743828 17903.285156 67.073708 39725.339844 92.547012 47318.710938 92.553261 168459.796875 109.294983 24446.548828 115.053749 37006.371094 117.057716 35868.890625 117.070007 96957.210938 118.065163 384886.46875 132.080643 2181667.25 133.255768 27347.578125 135.837311 24985.078125 143.073044 71240.492188 144.036407 35832.351562 144.057068 201103.765625 144.061951 135681.390625 144.080597 25691468.0 144.099503 136463.625 144.104187 171276.40625 144.11087 69403.851562 251.540558 22606.867188 256.299072 102011.507812 268.239777 122362.960938 268.253052 102343.15625 268.277954 335493.78125 268.299286 16951798.0 268.347626 66932.351562 268.3591 102099.296875 282.314728 86497.695312 331.277832 24283.927734 336.924194 25777.820312 399.28595 152938.09375 399.372528 9749922.0 399.480774 61651.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016351005 PEPMASS=399.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C27H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-28-23-21-25-24-29-27-20-17-16-19-26(25)27/h16-17,19-20,24,28-29H,2-15,18,21-23H2,1H3 INCHIAUX=WFMDVMYSLQQDKH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351005 SCANS=7978 53.866699 3366.152344 57.220249 3324.838135 63.91695 3256.906494 67.07357 3525.097412 67.96106 3890.047852 76.044037 3605.937988 80.006332 3422.425781 84.081352 14722.214844 92.551033 29603.736328 114.102737 37387.296875 117.069656 9605.0625 118.065147 42190.253906 121.064346 4581.990723 132.080704 306954.875 142.899734 4549.126953 143.073273 5087.755859 144.050308 8996.048828 144.056992 22555.806641 144.06189 16625.830078 144.080643 3361931.75 144.112213 19565.083984 160.075195 11264.21875 162.013977 6099.869629 206.039688 18514.976562 211.105576 6898.588867 224.129868 4862.176758 256.299042 13804.263672 268.299408 2308262.25 268.35849 15939.631836 282.314087 16341.813477 296.329376 7764.005859 308.330963 12203.652344 322.346832 4584.451172 331.084351 6249.48584 340.319824 14222.719727 340.357208 24252.054688 367.377777 8814.087891 382.30365 11230.976562 399.372162 1466941.25 399.793488 4374.530762 400.286011 19376.587891 END IONS BEGIN IONS TITLE=CCMSLIB00016351006 PEPMASS=399.372 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C27H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-22-28-23-21-25-24-29-27-20-17-16-19-26(25)27/h16-17,19-20,24,28-29H,2-15,18,21-23H2,1H3 INCHIAUX=WFMDVMYSLQQDKH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351006 SCANS=7979 56.994678 2274.094238 83.086037 2766.403076 84.215881 2379.782471 92.549873 3386.925781 101.278969 2814.141602 105.070168 16331.725586 117.069328 4101.541992 118.065086 15819.818359 122.096451 9584.541016 132.080658 65199.949219 132.090149 5317.765137 136.306564 2536.756348 140.037003 17323.058594 142.033234 16728.615234 143.072723 3408.844238 144.080612 864161.5625 144.103485 5359.302246 144.131973 2608.626465 152.037308 5037.776855 193.665802 2939.846191 219.056351 3840.611572 228.840744 2801.101807 268.299347 541003.6875 277.1633 2580.631104 278.178223 57680.019531 279.092865 67054.320312 282.008392 3435.178711 296.330566 3805.448975 310.451599 3312.102295 399.373199 347768.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351007 PEPMASS=376.356 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-26-23-21-24-17-19-25(27)20-18-24/h17-20,26-27H,2-16,21-23H2,1H3 INCHIAUX=GWTZCELWDFENFA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351007 SCANS=7980 57.070621 125430.765625 63.019112 26755.773438 71.086258 181394.203125 77.0392 76233.117188 79.498177 29117.392578 85.101624 152320.4375 91.054741 220722.484375 92.033371 31188.544922 92.553062 153979.640625 93.070312 767768.9375 94.087196 68249.140625 95.049469 132099.578125 103.054428 329393.4375 105.069946 248161.546875 106.073334 52958.964844 121.030586 41194.800781 121.046593 191845.40625 121.050636 169943.203125 121.064873 34380744.0 121.079262 222562.015625 121.083023 252198.109375 121.087967 73014.132812 121.093071 50560.453125 127.969177 29336.083984 132.022827 26135.316406 135.043991 133866.84375 149.059433 36442.910156 203.998505 27771.820312 242.283325 46136.210938 256.299316 4421529.5 268.299286 63953.734375 289.263489 31981.916016 329.303589 38619.984375 330.305878 295857.6875 358.345764 285035.6875 376.356445 31757020.0 376.456299 207043.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016351008 PEPMASS=376.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-26-23-21-24-17-19-25(27)20-18-24/h17-20,26-27H,2-16,21-23H2,1H3 INCHIAUX=GWTZCELWDFENFA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351008 SCANS=7981 57.070721 2791.914062 57.18264 2171.245361 57.648991 2437.4375 71.086243 5820.40332 75.802788 2866.398926 84.96637 2300.89917 85.101799 5257.869629 91.05452 4541.372559 92.548477 5583.976562 92.554527 6499.512695 93.070419 21200.087891 95.049606 2908.093262 103.054672 11651.97168 121.0205 2990.597168 121.041107 2805.818848 121.064857 1011607.75 121.08287 5991.459961 256.299408 130479.554688 256.320862 3008.144287 268.299683 3652.349609 321.598633 3088.092529 330.301147 31342.888672 376.312775 44024.515625 376.356415 1079920.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351009 PEPMASS=376.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Heptadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C25H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22-26-23-21-24-17-19-25(27)20-18-24/h17-20,26-27H,2-16,21-23H2,1H3 INCHIAUX=GWTZCELWDFENFA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch2_P2_B9.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351009 SCANS=7982 54.16711 2842.353027 57.070702 9842.266602 58.965889 2803.78125 62.89616 2826.218018 71.086197 14034.856445 77.039169 3390.911377 77.946487 2758.000977 85.101624 12395.569336 91.054771 25392.691406 92.552643 24166.085938 93.070374 71546.523438 94.087044 8228.038086 95.049553 12036.148438 95.164192 4020.656982 103.054649 36181.398438 105.070053 34891.925781 106.073593 14654.733398 120.465851 2865.224854 121.0467 19628.830078 121.050751 21493.417969 121.064827 3256623.0 121.079376 14108.574219 121.083183 22437.830078 121.08802 7353.655273 121.099167 3832.137451 122.289841 2831.980469 160.07547 13848.392578 161.078613 3321.046387 166.644638 2851.420166 174.091385 6053.11377 178.502701 3409.953369 216.158829 4150.478516 249.809586 3174.000488 256.299316 437865.75 268.299103 8407.146484 294.315369 4043.54126 358.346039 13547.69043 376.198944 6239.960449 376.355988 3467642.75 376.485718 12285.582031 395.130615 3326.037109 END IONS BEGIN IONS TITLE=CCMSLIB00016351010 PEPMASS=420.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C27H49NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-23-21-25-19-20-26(29)27(24-25)30-2/h19-20,24,28-29H,3-18,21-23H2,1-2H3 INCHIAUX=JLUOHVWPLFELKX-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351010 SCANS=7983 50.525059 3787.946045 55.420898 4138.087402 56.74799 4337.300781 57.81271 4557.502441 59.251099 4261.539551 74.877907 4001.076172 77.021629 6041.252441 82.958138 5984.015137 87.810913 4407.243652 91.049057 9056.885742 91.054688 194193.46875 92.551964 26551.533203 95.043587 6215.520508 95.049606 114360.835938 95.424843 4553.186035 98.761818 4388.934082 105.07029 6359.554199 105.093391 11590.53418 107.049103 10973.243164 119.049202 369637.25 119.061783 7224.740723 123.080254 36675.308594 136.051498 61320.378906 137.059601 48090.066406 139.075348 9990.448242 150.185318 9468.97168 151.028275 5540.240723 151.035324 8514.711914 151.049728 49525.015625 151.055008 28852.292969 151.075165 6718123.5 151.095367 46398.496094 151.100342 50634.574219 151.107529 15741.386719 151.123978 6988.962891 151.127869 7591.771484 151.731857 6063.027344 151.972794 9492.104492 212.63678 4542.23877 214.391357 4882.335938 237.855804 5201.604004 240.318192 4842.729492 270.285461 5540.938477 270.314941 135721.96875 282.314911 141985.625 416.267151 6838.87793 420.265747 31090.804688 420.288391 23658.169922 420.382721 4323503.0 420.476288 27477.373047 420.499634 31712.494141 424.562347 5896.413574 END IONS BEGIN IONS TITLE=CCMSLIB00016351011 PEPMASS=447.358 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C27H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-25-20-18-24(19-21-25)27(32)29-23-26(30)31/h18-21,28H,2-17,22-23H2,1H3,(H,29,32)(H,30,31) INCHIAUX=RNNAOWVJLPHPHI-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351011 SCANS=7984 57.070492 2084.769043 60.207291 2298.749023 64.159607 2173.79541 71.086327 2625.365479 79.67952 2329.538818 88.389526 2263.64624 92.551483 3714.795898 93.080193 2648.43457 120.044479 43377.332031 122.059868 5925.573242 134.059875 8302.294922 147.883392 2475.081543 147.971848 2716.82251 155.524918 3068.098877 195.076233 5510.197266 278.33609 3148.078613 298.330383 3204.011719 344.331116 5529.004883 372.325378 721275.3125 447.3573 42925.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016351012 PEPMASS=473.374 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C29H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-30-28(29(33)34)21-24-23-31-27-19-18-25(32)22-26(24)27/h18-19,22-23,28,30-32H,2-17,20-21H2,1H3,(H,33,34)/t28-/m0/s1 INCHIAUX=JCORPNGXGGYNKW-NDEPHWFRSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351012 SCANS=7985 50.933262 2387.078125 51.35672 2259.907227 52.596741 3232.643066 58.292881 2282.154053 76.323143 2319.502197 88.039757 11881.506836 92.55426 3226.420898 100.509956 2933.896729 105.133591 2699.477051 105.574944 2867.041748 117.415138 2748.002686 147.464981 2459.564209 148.0755 146902.921875 148.087646 3189.914062 160.075867 8197.848633 162.054672 41806.214844 186.054886 3753.507568 204.065277 144404.59375 270.314697 5797.393066 317.185303 2986.012939 326.305969 16675.761719 425.295471 3548.842773 427.368774 3505.071533 470.631042 3129.19458 473.372131 81063.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016351013 PEPMASS=384.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C24H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-25-23-20-17-18-21-24(26)27/h25H,2-23H2,1H3,(H,26,27) INCHIAUX=HYJXCNCAJWPFEI-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351013 SCANS=7986 57.07056 6770.663086 67.140617 2315.257812 67.518967 2690.638672 69.070587 21131.523438 71.086151 7903.103027 73.065491 3510.510986 79.054573 2879.174561 82.114166 2228.655762 85.101822 7006.019043 86.691742 2207.177246 92.552177 3587.213135 96.080994 5713.195801 96.094353 5038.960938 97.064888 9011.756836 110.946579 3375.749268 114.091537 100155.71875 115.075333 10722.863281 128.107254 3140.511475 132.101746 13516.845703 254.305832 2866.845459 267.420105 2924.663574 270.314606 20396.035156 333.647522 2981.641113 348.362335 5684.64502 366.372101 129616.367188 366.419403 4193.455566 384.279541 13952.032227 384.303253 8167.520996 384.38266 2248179.25 384.485779 15849.594727 END IONS BEGIN IONS TITLE=CCMSLIB00016351014 PEPMASS=441.405 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C26H52N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-27-23-20-18-21-25(26(30)31)28-24(2)29/h25,27H,3-23H2,1-2H3,(H,28,29)(H,30,31)/t25-/m0/s1 INCHIAUX=PYVGBIBUGOWREF-VWLOTQADSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351014 SCANS=7987 50.810379 1967.909302 54.907631 1970.623047 73.708008 2802.733643 74.398033 2358.366699 74.403603 2390.947266 75.035583 2218.272705 84.081306 30031.291016 92.552032 3911.555664 95.653481 2214.21167 114.366592 2246.421387 114.766678 2551.02124 116.512497 2462.714844 126.091919 3701.15918 130.086334 18944.824219 157.154572 2927.293701 270.314758 3520.253662 284.037201 2865.900146 336.361237 34180.152344 338.376495 4088.183838 349.708313 2628.801514 354.373352 5521.479004 381.383026 14421.351562 399.395874 12065.233398 441.40448 283734.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351015 PEPMASS=388.393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C27H49N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28-26(2)25-27-22-19-18-20-23-27/h18-20,22-23,26,28H,3-17,21,24-25H2,1-2H3 INCHIAUX=BKSKSTZWZZHVDG-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351015 SCANS=7988 52.257832 1896.449219 57.478039 2367.651123 61.95504 1905.775024 64.433968 2037.186401 71.086143 3915.105713 76.686699 2020.770386 77.569328 2069.58252 85.101913 3652.056641 91.054703 178450.1875 91.059402 2387.539062 92.550858 10709.59082 97.09626 2513.350342 119.08567 81667.570312 153.076492 2586.270752 177.41449 2509.891357 270.314789 32182.623047 294.136932 3015.70166 296.331451 5362.009277 319.022217 3082.383545 388.392883 526022.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351016 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-28(26-30(35)36)31(37)34-29(32(38)39-2)25-27-22-19-18-20-23-27/h18-20,22-23,28-29,33H,3-17,21,24-26H2,1-2H3,(H,34,37)(H,35,36) INCHIAUX=KVPKYEHPBAVHIR-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351016 SCANS=7989 53.617001 2522.353271 54.153931 16915.886719 57.07082 19634.197266 60.822979 46184.5 71.086197 40042.125 78.64959 3241.849121 83.931953 3448.362061 84.044937 32177.115234 85.07872 4478.249512 85.101334 40507.929688 88.039749 41233.152344 91.054657 24815.529297 92.553123 6638.186523 99.116882 9611.791016 102.0485 4514.715332 102.055252 118126.15625 113.132294 5578.167969 120.080841 180849.015625 121.064217 7475.581055 121.110947 3000.719971 127.14756 3803.379639 128.435226 3490.711426 131.048843 9375.839844 132.080933 5571.8125 143.034363 3800.751221 148.494003 3029.380127 150.062897 3202.961182 163.074631 10903.974609 175.086044 7507.237305 180.101593 287407.125 180.114456 4457.443848 180.118164 7071.741699 189.101868 11787.701172 190.085495 4325.673828 192.101074 13965.173828 200.069855 13536.977539 202.391342 3845.272705 218.080811 5904.221191 231.6978 3532.101562 249.122864 13467.661133 260.090454 7040.024414 270.315155 10388.023438 280.299591 13766.954102 296.33078 91687.226562 298.309601 5540.536133 308.294342 8482.966797 322.31076 25253.361328 340.235077 11760.381836 340.320282 1664492.125 340.406311 10957.325195 353.887024 3824.800293 365.174194 3615.575195 399.372162 18564.458984 427.367706 266804.65625 427.429077 5856.801758 441.385284 4723.560059 487.388458 311512.625 529.398804 23671.767578 547.409424 818342.125 END IONS BEGIN IONS TITLE=CCMSLIB00016351017 PEPMASS=569.392 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C32H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33-28(26-30(35)36)31(37)34-29(32(38)39-2)25-27-22-19-18-20-23-27/h18-20,22-23,28-29,33H,3-17,21,24-26H2,1-2H3,(H,34,37)(H,35,36) INCHIAUX=KVPKYEHPBAVHIR-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351017 SCANS=7990 61.479549 2339.089844 63.265442 5306.508301 65.330917 2255.687256 76.649193 2396.956787 78.554512 2596.619629 79.487541 2629.085449 90.666168 2665.834229 92.54953 3321.942139 96.031578 2535.552246 105.791641 2695.640869 126.001022 2841.924072 134.980484 2742.225342 142.786789 3052.375732 162.149551 2607.232178 169.501465 3122.863281 202.083801 38284.945312 211.093811 3227.403809 256.094421 8262.341797 300.083954 12804.704102 500.492767 3177.77417 569.391602 115332.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016351018 PEPMASS=436.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C27H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(2)23-27(31)24-19-20-25(29)26(30)22-24/h19-20,22,27,29-31H,3-18,21,23H2,1-2H3 INCHIAUX=RTEOLUFFPZUYBG-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351018 SCANS=7991 89.111877 2198.272217 104.590462 4497.42041 105.839249 2387.181641 126.132797 3297.191162 137.059631 34676.523438 151.075134 5185.947266 166.085999 58244.878906 180.10173 38533.847656 182.074142 2677.28418 273.979767 2489.43335 304.532288 2973.282471 310.204224 2970.610352 418.367157 819971.9375 436.377869 156132.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351019 PEPMASS=397.415 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C25H52N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-26-23-20-18-21-24-27-25(2)28/h26H,3-24H2,1-2H3,(H,27,28) INCHIAUX=UZNYXBZDEPCVJH-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351019 SCANS=7992 51.063202 3648.64502 56.188599 3739.685303 60.044659 14394.931641 65.139427 3850.446533 69.070152 18851.849609 71.086037 7134.897461 72.045113 61453.246094 73.507294 3930.258301 85.101242 9475.397461 86.096939 302501.46875 92.550827 4686.756836 99.350616 13902.295898 112.112106 7472.784668 124.542641 4401.869141 128.106918 484200.0 128.115753 8537.251953 129.608734 4174.125 145.133255 42574.351562 163.432098 4280.019043 187.826843 4111.183594 270.314148 45887.890625 282.31485 15685.260742 336.362 20068.505859 338.377228 818641.6875 355.404755 6794.277832 380.388031 8727.808594 397.305481 49478.453125 397.41449 8575010.0 397.524078 53974.894531 397.617615 7323.773926 END IONS BEGIN IONS TITLE=CCMSLIB00016351020 PEPMASS=400.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C23H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-22(23(26)27)20-28-21(2)25/h22,24H,3-20H2,1-2H3,(H,26,27)/t22-/m0/s1 INCHIAUX=HGUWTOXCBIPEHK-QFIPXVFZSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351020 SCANS=7993 53.13068 2185.98584 56.04982 8210.24707 56.052231 2089.635498 57.07037 9526.601562 58.41444 2375.931396 65.82637 2344.347412 70.065857 31449.351562 71.08625 12332.110352 74.060249 3729.227051 82.959862 2190.915283 83.085457 3246.777588 84.044434 5833.111816 85.101212 10450.753906 88.034813 4048.318115 88.039749 51691.699219 92.064461 2414.9375 92.552963 5881.143066 102.055351 14029.060547 104.467148 2300.287842 106.049759 9024.827148 131.024963 3443.784424 131.033844 52395.332031 135.88501 2482.110352 166.838425 2813.913574 168.167267 2589.305908 245.213089 2624.623047 268.299255 4250.563477 270.314819 6480.98584 294.282349 3743.386963 294.315125 88089.640625 300.885376 2855.419434 312.325348 100732.226562 340.320282 605483.75 341.54657 3302.399414 354.335938 59610.042969 357.411133 2491.28418 358.330811 120812.125 382.32666 4116.494141 400.341431 610173.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351021 PEPMASS=390.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Octadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C26H47NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-24-26(28)25-21-18-17-19-22-25/h17-19,21-22,26-28H,2-16,20,23-24H2,1H3 INCHIAUX=PMCJKPDFJMRIHN-UHFFFAOYSA-N PUBMED=Octadecanal_Amine_batch3_P3_B8.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351021 SCANS=7994 57.07082 23350.447266 60.881451 2667.272461 61.62706 2576.308838 71.086288 25749.908203 74.631012 2525.442139 84.791977 2725.783203 85.101692 17393.884766 91.054649 6394.516602 93.070213 8644.746094 93.087959 10184.1875 101.206573 3035.192383 103.054367 17180.611328 105.070107 162439.28125 105.075829 2818.93457 117.069923 9370.933594 120.080811 759472.0625 120.098747 5662.907227 122.964119 3320.741455 134.096237 478586.78125 159.842026 2811.703613 188.795517 3185.62915 264.026459 3444.38623 270.314484 4258.693359 279.559204 3061.906006 302.417389 3529.951904 372.148102 5538.864746 372.234436 12464.917969 372.26416 34819.972656 372.283447 33492.664062 372.361603 5308965.5 372.438934 23324.263672 372.459991 36756.753906 372.488098 11342.748047 390.371887 1242307.25 412.880157 3590.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016351022 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(C)(C)C(=O)O INCHI=InChI=1S/C7H15NO3/c1-5(9)4-8-7(2,3)6(10)11/h5,8-9H,4H2,1-3H3,(H,10,11) INCHIAUX=ZTIVPBOWRUJPAS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351022 SCANS=7995 58.066021 120963.84375 58.995838 10668.008789 59.049858 10567.592773 73.011414 1212571.125 74.006683 45699.191406 75.026833 7577.72168 76.07663 8313.874023 82.349937 6220.688477 86.99054 21263.935547 88.039833 11378.305664 90.037483 10798.042969 92.552422 27142.285156 93.081619 8388.053711 98.096901 1029693.125 99.026718 16252.866211 102.055267 11008.21875 116.053223 80094.140625 116.107246 2313979.25 116.124329 17177.289062 120.011414 42776.789062 126.091461 15659.270508 140.612 7373.57373 144.101868 343980.375 145.031754 1157148.375 162.05838 70562.828125 162.112381 1259464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351023 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO3/c1-7(11)6-10-9(8(12)13)4-2-3-5-9/h7,10-11H,2-6H2,1H3,(H,12,13) INCHIAUX=YXTYWQBXWKAPAJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1934 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351023 SCANS=7996 56.542252 1347.075073 58.06596 2291.910156 60.542782 1443.112915 70.502533 1509.75708 72.08197 1582.543213 84.081352 3620.762207 85.144859 1424.185669 92.551903 2469.296387 102.055351 3040.871338 116.053047 3318.6604 116.781883 1582.557617 124.112244 24342.0625 125.096207 1773.52417 128.070343 3045.192871 142.104797 3676.390625 142.111282 3413.622803 142.122711 155782.703125 146.396881 1856.832764 152.107025 2353.959961 153.091019 2337.33252 160.078918 4094.549316 160.114365 4412.050293 170.117676 12092.693359 188.072433 6731.689453 188.109375 6012.94873 188.128189 74381.617188 188.143692 2191.112549 188.163605 2813.161133 188.199753 1940.028198 END IONS BEGIN IONS TITLE=CCMSLIB00016351024 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO3/c1-7(11)6-10-9(8(12)13)4-2-3-5-9/h7,10-11H,2-6H2,1H3,(H,12,13) INCHIAUX=YXTYWQBXWKAPAJ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351024 SCANS=7997 51.733299 1421.115723 58.065941 7556.550293 61.626469 1707.280884 67.055229 2909.328369 76.076393 1864.417236 84.081444 19813.783203 85.018944 1723.169434 90.229172 1745.302002 92.550659 2602.755127 124.112198 119022.984375 125.646278 1956.038696 133.176758 1994.475098 142.099655 4906.57666 142.12262 742344.8125 152.107208 12280.320312 170.117355 40128.699219 188.056198 1982.249023 188.07164 10677.989258 188.128006 332364.15625 200.187805 1805.342896 END IONS BEGIN IONS TITLE=CCMSLIB00016351025 PEPMASS=136.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCS INCHI=InChI=1S/C5H13NOS/c1-5(7)4-6-2-3-8/h5-8H,2-4H2,1H3 INCHIAUX=BWKKZBLFCFXZML-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351025 SCANS=7998 58.066021 4945010.5 59.4884 24299.400391 61.011509 5025785.0 76.022392 37237.671875 76.076408 5992937.5 80.346817 23920.496094 91.054893 38209.789062 92.719902 31671.388672 101.042397 97415.125 102.091843 80172.296875 116.953239 29296.269531 118.068573 297222.09375 131.012878 26198.089844 134.833191 28481.777344 136.079025 5698886.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351026 PEPMASS=136.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCS INCHI=InChI=1S/C5H13NOS/c1-5(7)4-6-2-3-8/h5-8H,2-4H2,1H3 INCHIAUX=BWKKZBLFCFXZML-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351026 SCANS=7999 54.010551 408495.90625 57.24955 411196.46875 58.066021 45515716.0 58.068668 495073.21875 58.070469 761669.25 61.011509 49203604.0 61.014351 623761.75 76.076424 58675656.0 76.080116 528290.0625 77.305054 373573.0625 92.549713 762621.0 92.554527 619755.5625 101.042152 1319869.375 102.09166 842876.375 110.637451 401578.875 118.068527 2442519.0 128.0849 479778.34375 136.079025 54661808.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351027 PEPMASS=180.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CS)C(=O)O INCHI=InChI=1S/C6H13NO3S/c1-4(8)2-7-5(3-11)6(9)10/h4-5,7-8,11H,2-3H2,1H3,(H,9,10) INCHIAUX=BYXJYWMXMPIQJA-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351027 SCANS=8000 52.187691 68462.867188 55.018761 171449.90625 58.063049 196211.84375 58.066021 5442691.5 58.068481 95736.234375 58.99588 1011217.4375 59.050079 79632.117188 61.666931 70104.570312 69.159286 82125.007812 70.065971 118394.234375 73.011467 646154.8125 74.006653 177801.84375 74.768791 77317.367188 76.02224 611790.375 76.076408 2914542.0 82.065887 164114.9375 86.990494 2631565.75 88.076263 380467.9375 90.037567 78914.226562 92.54911 119071.414062 92.5541 191776.390625 97.90007 95104.679688 99.020218 117208.625 99.026772 2473028.75 99.033173 56305.019531 105.00087 3251970.0 116.053101 5850383.0 116.065422 135293.6875 128.070602 196137.765625 134.063446 16894684.0 135.796661 78323.9375 144.047852 209068.84375 145.031769 8854010.0 146.081497 314869.03125 162.058258 3345739.75 162.072128 134012.609375 178.416397 92005.296875 180.068787 11919345.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351028 PEPMASS=133.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCN INCHI=InChI=1S/C6H16N2O/c1-6(9)5-8-4-2-3-7/h6,8-9H,2-5,7H2,1H3 INCHIAUX=RRFCKDPJVCKSJN-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351028 SCANS=8001 52.463001 41734.625 58.061741 75545.507812 58.066029 4198255.0 58.0686 43718.261719 58.069149 82832.96875 70.065979 583517.3125 71.479187 42581.230469 72.081528 616183.4375 76.076317 112096.554688 88.076286 1157570.625 92.549828 105607.492188 98.096916 3832053.25 115.124092 90098.601562 116.089996 163536.078125 116.107277 25160094.0 116.124138 193787.75 133.133606 13680054.0 133.154358 99968.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016351029 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(C)O)C(=O)O)NC INCHI=InChI=1S/C11H24N4O3/c1-8(16)7-15-9(10(17)18)5-4-6-14-11(12-2)13-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=RQVLBVHXGBXFLM-GKAPJAKFSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351029 SCANS=8002 54.99136 17648.003906 62.240379 14132.27832 63.179932 15645.280273 64.382896 15576.03418 65.297333 20195.007812 70.065933 392680.8125 71.061317 113465.375 72.04509 22973.013672 72.081429 69625.0 76.076157 36268.445312 88.087532 1893839.625 97.076431 54212.570312 98.060509 54914.128906 100.016289 17489.695312 110.096718 185632.859375 111.520172 15612.178711 112.104446 34716.226562 112.112396 979825.1875 113.071198 133540.15625 116.070732 49426.421875 128.107101 1662286.125 130.122696 1272809.0 140.117813 47490.246094 141.102203 240489.1875 142.133804 243771.828125 155.117874 289400.09375 156.101913 963253.875 158.128738 2341179.25 171.112885 42375.546875 172.144287 571334.1875 173.128418 313337.375 174.112411 2894790.25 186.123901 153690.25 191.139038 52757.730469 198.124146 38203.707031 199.107956 152264.109375 216.134155 1610169.625 216.168228 36040.066406 217.202194 140637.390625 243.181549 81492.273438 244.079788 30016.128906 248.715805 18997.310547 261.134369 85610.1875 261.146118 57252.605469 261.191925 10990239.0 261.249084 75683.875 272.608704 18947.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016351030 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(C)O)C(=O)O)NC INCHI=InChI=1S/C11H24N4O3/c1-8(16)7-15-9(10(17)18)5-4-6-14-11(12-2)13-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=RQVLBVHXGBXFLM-GKAPJAKFSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351030 SCANS=8003 92.552872 2847.174072 102.091263 2627.086914 104.078049 2081.821289 131.517715 2188.366943 134.063461 10757.68457 135.052719 4661.927734 136.078842 5000.800293 138.052475 5553.942871 148.043488 2690.11377 148.079086 14702.583008 150.08992 2099.705322 152.959091 8026.523926 167.013901 2608.84375 174.050049 145510.703125 176.114548 2755.769775 177.098343 3318.983887 178.083603 23531.357422 180.110962 5290.594727 190.094635 10598.453125 194.067719 3117.343262 194.127182 4030.654053 195.110382 514676.71875 196.094376 254336.9375 207.099304 2539.379395 208.103897 3902.342285 213.120773 9196.708008 220.105438 56392.53125 221.089371 23041.689453 238.115829 122022.484375 242.042908 56715.949219 242.081497 4831.069824 243.181778 2636.197021 265.1633 479493.375 266.147278 15476.519531 283.173828 239820.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351031 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(C)O INCHI=InChI=1S/C11H24N4O3/c1-8(16)7-15(3)11(13-2)14-6-4-5-9(12)10(17)18/h8-9,16H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=VIQYVWYARRZSTO-GKAPJAKFSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351031 SCANS=8004 54.99136 17648.003906 62.240379 14132.27832 63.179932 15645.280273 64.382896 15576.03418 65.297333 20195.007812 70.065933 392680.8125 71.061317 113465.375 72.04509 22973.013672 72.081429 69625.0 76.076157 36268.445312 88.087532 1893839.625 97.076431 54212.570312 98.060509 54914.128906 100.016289 17489.695312 110.096718 185632.859375 111.520172 15612.178711 112.104446 34716.226562 112.112396 979825.1875 113.071198 133540.15625 116.070732 49426.421875 128.107101 1662286.125 130.122696 1272809.0 140.117813 47490.246094 141.102203 240489.1875 142.133804 243771.828125 155.117874 289400.09375 156.101913 963253.875 158.128738 2341179.25 171.112885 42375.546875 172.144287 571334.1875 173.128418 313337.375 174.112411 2894790.25 186.123901 153690.25 191.139038 52757.730469 198.124146 38203.707031 199.107956 152264.109375 216.134155 1610169.625 216.168228 36040.066406 217.202194 140637.390625 243.181549 81492.273438 244.079788 30016.128906 248.715805 18997.310547 261.134369 85610.1875 261.146118 57252.605469 261.191925 10990239.0 261.249084 75683.875 272.608704 18947.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016351032 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Hydroxypropanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(C)O INCHI=InChI=1S/C11H24N4O3/c1-8(16)7-15(3)11(13-2)14-6-4-5-9(12)10(17)18/h8-9,16H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=VIQYVWYARRZSTO-GKAPJAKFSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351032 SCANS=8005 92.552872 2847.174072 102.091263 2627.086914 104.078049 2081.821289 131.517715 2188.366943 134.063461 10757.68457 135.052719 4661.927734 136.078842 5000.800293 138.052475 5553.942871 148.043488 2690.11377 148.079086 14702.583008 150.08992 2099.705322 152.959091 8026.523926 167.013901 2608.84375 174.050049 145510.703125 176.114548 2755.769775 177.098343 3318.983887 178.083603 23531.357422 180.110962 5290.594727 190.094635 10598.453125 194.067719 3117.343262 194.127182 4030.654053 195.110382 514676.71875 196.094376 254336.9375 207.099304 2539.379395 208.103897 3902.342285 213.120773 9196.708008 220.105438 56392.53125 221.089371 23041.689453 238.115829 122022.484375 242.042908 56715.949219 242.081497 4831.069824 243.181778 2636.197021 265.1633 479493.375 266.147278 15476.519531 283.173828 239820.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351033 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(14)4-12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=CDMWGLNLTSBJAD-ALKRTJFJSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351033 SCANS=8006 58.06588 8145.745117 67.585579 2041.338623 74.861969 2039.550781 76.022034 2554.709473 76.076286 4951.160645 84.045029 45556.832031 84.796867 2352.015625 85.028763 2277.250732 88.076881 2015.053711 92.5522 2989.292969 96.081253 10764.90918 105.000717 2177.549561 114.091454 4544.34375 122.027397 9065.296875 124.075722 29535.417969 130.049927 30695.046875 131.118042 4159.733887 133.101059 11181.420898 142.03212 21417.414062 142.086273 107834.289062 142.097641 4083.801025 152.07019 2694.976318 160.096863 5793.993164 160.131805 2878.942383 170.0811 336791.15625 174.094635 3074.4729 180.066284 2352.191406 187.649643 2185.795166 188.037598 67606.507812 188.091797 91331.6875 192.068008 3425.753662 193.073196 5048.087402 203.072952 2772.761475 206.102753 2965.48291 216.032562 5966.364746 234.042862 114048.65625 244.522217 2261.349854 245.096832 2713.5 263.105896 33422.394531 270.228851 4324.347656 309.074677 4870.98291 309.111115 129989.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016351034 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(14)4-12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=CDMWGLNLTSBJAD-ALKRTJFJSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351034 SCANS=8007 51.929741 1832.671509 52.828678 1711.198486 54.518009 1503.137451 58.06599 4041.988037 60.973 1996.453247 66.114594 1921.017944 68.699226 2520.808105 76.022537 2350.842041 76.076317 4901.379395 76.424881 2016.127075 84.040451 3308.713379 84.045036 41227.917969 90.977043 7221.212891 92.551163 6535.42041 96.081146 8504.71582 101.420097 2217.371582 111.795067 2132.824463 114.010513 1986.003662 114.091362 2700.281982 122.027031 7261.60498 124.075813 18404.400391 129.872955 2063.793945 130.050064 25027.244141 130.747528 1975.156982 132.082336 3567.01709 140.087631 2606.313721 142.032166 17558.265625 142.086227 81707.867188 142.103409 4660.431641 160.097534 4358.910645 163.024551 2452.358398 170.081039 260840.265625 188.037735 46461.90625 188.07457 3794.598877 188.091675 86733.507812 188.504288 2385.694092 216.032913 4598.727539 234.042801 82608.054688 244.874756 2836.434814 263.105347 27418.277344 291.100769 3883.536621 309.111084 120729.804688 309.21521 2867.138428 309.997375 2266.802979 END IONS BEGIN IONS TITLE=CCMSLIB00016351035 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(14)4-12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=CDMWGLNLTSBJAD-ALKRTJFJSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351035 SCANS=8008 56.120251 11709.455078 58.066021 93184.648438 58.995869 18754.976562 65.951767 11030.474609 68.575996 10712.120117 69.600327 11173.501953 76.02224 16755.988281 76.076263 56581.257812 84.039902 16869.486328 84.045052 631452.3125 84.049469 9045.104492 84.050301 16064.438477 84.928596 11892.114258 85.028931 26890.318359 86.99054 23970.183594 88.07827 14696.03125 90.695641 13679.279297 90.977051 44659.054688 92.549873 30379.791016 92.554863 13845.176758 96.081223 157008.140625 102.055473 31400.144531 104.993233 31537.59375 105.000847 52928.390625 114.091591 39888.585938 122.027077 111960.992188 124.075821 381018.5 130.040298 28511.873047 130.049957 511602.875 130.05777 8347.168945 132.046066 13247.137695 142.032135 296212.1875 142.086319 1437733.25 142.102493 20276.361328 148.034286 23607.849609 160.096497 58080.824219 166.649094 16015.920898 170.0811 4186267.5 172.979645 42094.386719 184.001328 55566.230469 188.037628 854059.625 188.077652 28237.96875 188.09169 1252109.5 195.019836 14609.147461 206.102097 44298.273438 216.032242 76560.539062 234.042923 1428351.125 245.096161 20036.648438 260.828552 13722.616211 263.105743 402472.46875 291.099701 58244.371094 309.111206 1897945.75 309.148041 33320.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016351036 PEPMASS=331.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(14)4-12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=CDMWGLNLTSBJAD-ALKRTJFJSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351036 SCANS=8009 51.878059 7116.549316 58.878738 7516.932617 62.180019 8222.390625 76.594414 10442.373047 77.922157 9510.490234 90.977402 24352.371094 92.553207 39437.644531 98.058083 11112.96582 113.091682 11924.017578 118.514069 9382.043945 144.008987 220030.765625 150.052444 10206.953125 153.016159 12313.835938 158.96376 25921.042969 166.083878 44796.511719 170.081299 88339.890625 182.079407 52008.378906 185.749802 10599.047852 192.06337 198164.9375 206.126297 23214.333984 210.019638 32929.675781 210.073624 3225311.5 210.115707 22093.056641 226.950699 18785.857422 228.029785 50012.496094 228.083954 107209.09375 235.105835 10023.619141 256.02475 232837.953125 296.3013 13025.858398 313.082703 198436.328125 331.09314 3659407.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351037 PEPMASS=238.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO6/c1-5(13)2-10-6(3-11)8(15)9(16)7(14)4-12/h3,5-10,12-16H,2,4H2,1H3/t5?,6-,7+,8+,9+/m0/s1 INCHIAUX=QCCVZOUVAFVUMK-HTOGSTSBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351037 SCANS=8010 50.19648 2116.141846 51.568661 1775.728882 52.706261 3275.749023 54.157921 2248.81665 57.034229 2177.010986 58.066021 23527.916016 61.029251 5520.707031 62.982239 7264.617188 65.446907 1942.285156 67.228912 2032.817383 69.033997 2428.408447 70.06572 4869.609375 72.081284 8135.75293 76.076393 20986.634766 81.033798 6917.644043 82.065826 2896.03833 83.04966 4921.643555 84.080963 7077.567383 85.029114 11385.482422 86.060333 9372.085938 88.075844 7270.299316 89.476967 2083.294189 92.55217 4248.094727 94.065224 6931.213379 96.08107 10971.592773 97.023277 3647.661377 97.028923 48123.601562 98.060204 4407.644531 98.096657 5741.677246 99.044144 8731.958008 99.189247 2535.787354 100.076141 290164.90625 100.082237 3559.887695 103.013313 7474.780273 103.033096 3417.815918 103.03936 48401.773438 104.602058 2398.44043 108.08091 3002.754639 109.028427 3211.857422 110.060211 2624.654785 112.076057 40126.609375 114.054939 8793.036133 114.091553 15293.012695 116.070557 7537.664062 116.107033 6276.348633 117.054253 3674.469971 118.086014 3596.361084 120.080971 4943.114258 124.075859 15560.525391 126.091461 12347.063477 127.039268 14611.379883 130.086304 27338.164062 134.117157 5573.295898 136.075424 6744.785645 138.091217 25010.138672 140.070511 102433.0625 141.078415 3057.648193 142.086273 166435.21875 142.095535 2400.198242 145.031647 7137.788086 145.049423 3776.165771 149.000656 19602.267578 150.166306 2477.91626 154.086212 46748.515625 156.101898 47270.601562 161.995911 3334.298096 166.086151 39552.902344 172.08136 4557.008301 172.096725 169511.875 172.107803 2801.257812 172.112244 4026.529297 174.09581 2542.31543 174.112579 6717.174805 184.096771 160964.578125 197.426254 2814.290283 202.107269 566438.75 220.017517 4120.638672 220.037842 53669.839844 220.117813 1126916.625 220.16188 7640.372559 238.048309 28904.310547 238.128494 90203.484375 238.680511 2395.462402 END IONS BEGIN IONS TITLE=CCMSLIB00016351038 PEPMASS=260.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO6/c1-5(13)2-10-6(3-11)8(15)9(16)7(14)4-12/h3,5-10,12-16H,2,4H2,1H3/t5?,6-,7+,8+,9+/m0/s1 INCHIAUX=QCCVZOUVAFVUMK-HTOGSTSBSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351038 SCANS=8011 56.53392 161099.828125 64.24984 171675.734375 82.146378 167123.59375 88.050163 165908.40625 92.552467 1062600.625 103.35704 151187.78125 113.0215 177793.609375 117.432747 195311.09375 140.068176 33188314.0 143.031555 7186577.5 144.903381 177482.078125 165.542191 175160.46875 170.078644 2095676.375 200.576553 188158.265625 260.081207 307764.5 260.110382 17827402.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351039 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O7S/c1-7(17)4-14-8(13(22)23)2-3-10(18)16-9(6-24)12(21)15-5-11(19)20/h7-9,14,17,24H,2-6H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23) INCHIAUX=JFNCUELTWJVGIV-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351039 SCANS=8012 54.36071 2700.426025 56.346489 3086.695557 58.06572 3704.741455 62.192299 3277.970459 76.01857 4443.577148 76.022301 49622.625 76.07621 8049.009277 77.126602 3255.583252 82.97406 3478.050293 84.045029 136123.359375 84.049438 2586.747803 89.598824 3424.805664 92.551567 21234.535156 96.081123 25160.867188 114.037277 5181.97998 114.091599 7759.769043 116.016739 63852.472656 124.075882 55984.09375 130.049606 30426.376953 142.032166 180290.71875 142.04129 3132.463379 142.086365 128914.601562 144.011444 54253.925781 148.034424 124379.664062 148.046509 3961.931152 160.096802 6687.681152 162.021835 209427.921875 170.027054 110024.390625 170.081055 1057496.0 170.111206 8299.304688 175.560684 3958.384033 179.048386 202573.21875 188.037689 17068.787109 188.055237 5824.120117 188.091675 416478.15625 199.05304 33535.675781 227.049225 17950.361328 230.036301 4349.003906 234.861053 4121.25 245.058929 186201.5625 245.096634 8469.416016 273.053833 28872.09375 273.08844 4889.419922 291.038361 2405.369141 291.064331 146512.828125 291.100372 49565.3125 298.024506 11752.638672 348.119293 8693.125 348.409058 4503.103027 366.085083 7953.486816 366.132599 276045.71875 366.179962 7647.580566 END IONS BEGIN IONS TITLE=CCMSLIB00016351040 PEPMASS=388.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O7S/c1-7(17)4-14-8(13(22)23)2-3-10(18)16-9(6-24)12(21)15-5-11(19)20/h7-9,14,17,24H,2-6H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23) INCHIAUX=JFNCUELTWJVGIV-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351040 SCANS=8013 58.83633 3395.196533 61.129021 3266.421631 70.035049 3685.098633 71.559937 3023.929932 73.823128 3320.445557 76.589897 3511.692383 81.847008 3536.882568 92.553047 16530.503906 97.027267 4305.083008 98.021858 4073.677002 126.091888 27456.033203 136.371811 4028.407959 140.654907 3524.174805 144.008865 4235.571777 148.034485 27552.269531 166.083923 12205.520508 182.077682 5325.588379 183.98938 8322.711914 184.001434 400186.71875 192.063034 42815.179688 201.030472 96833.890625 201.048965 4853.149414 204.985596 4157.484375 205.05806 10774.022461 209.089417 7133.695312 210.020416 6744.300781 210.053268 9071.925781 210.073532 222452.34375 239.064255 9521.592773 251.063293 10849.580078 251.988647 69529.578125 256.023926 31419.978516 267.040741 16004.162109 279.059235 21085.355469 285.051422 147799.203125 285.083191 8319.787109 313.046539 133973.546875 313.081848 18264.847656 319.975891 15134.472656 331.092896 38824.632812 342.108887 7330.657715 344.125 17017.064453 352.095703 4210.610352 354.125916 10386.46582 366.674835 4167.094238 370.104034 79129.976562 370.147369 7476.689941 388.011932 5637.977051 388.114532 1196560.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351041 PEPMASS=194.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C7H15NO3S/c1-5(9)4-8-6(2-3-12)7(10)11/h5-6,8-9,12H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=FXZRWCVBHXOVHP-GDVGLLTNSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351041 SCANS=8014 56.050362 60881.355469 58.063061 10052.544922 58.06601 278650.25 61.011459 14540.71875 61.268009 6745.564453 70.065933 39312.207031 72.089478 7057.036133 73.011414 173532.296875 73.015251 13287.166992 76.076538 26994.865234 84.081444 67458.210938 87.026733 65917.320312 89.042557 177883.375 90.032143 8042.935059 90.037773 274279.0 92.549744 20710.230469 96.081146 18001.292969 98.096512 10335.505859 100.039841 19455.234375 101.005676 9837.526367 102.05545 32958.511719 110.642937 9131.588867 113.042358 99900.679688 114.091621 133063.359375 116.070877 61957.355469 118.032043 12369.262695 130.068573 1471489.25 130.316467 8097.218262 134.117828 32771.300781 142.086563 54454.203125 142.096695 6658.940918 148.054382 34464.898438 148.060303 20209.675781 148.078995 4047035.0 148.103455 26811.757812 153.099625 117207.03125 158.063309 114768.492188 159.047195 139586.78125 166.133942 14810.439453 176.060791 11517.291016 176.073883 505922.46875 192.128998 9591.418945 194.084503 1893550.375 194.121292 32758.677734 194.144638 69284.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016351042 PEPMASS=216.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C7H15NO3S/c1-5(9)4-8-6(2-3-12)7(10)11/h5-6,8-9,12H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=FXZRWCVBHXOVHP-GDVGLLTNSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351042 SCANS=8015 51.625919 5002.983398 51.628899 5164.584961 54.074032 5018.986328 54.170761 4184.278809 57.25441 5312.997559 57.68922 4958.712402 59.35038 4963.059082 62.875462 5877.758789 66.356117 6069.104004 71.982826 395865.84375 85.019073 293287.28125 86.01004 11724.494141 86.015427 317699.5 90.977173 132644.421875 92.549263 13417.180664 92.554764 12252.663086 101.041847 5706.196777 114.954758 5439.905762 122.728928 7502.048828 128.990509 8295.254883 153.099625 28040.263672 175.053284 21710.794922 198.055939 295022.5625 204.311066 7296.773438 216.066376 1864880.125 216.102066 81723.59375 216.159271 7361.200195 END IONS BEGIN IONS TITLE=CCMSLIB00016351043 PEPMASS=184.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O/c1-8(13)6-12(2)4-3-9-5-10-7-11-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=KRKGDKRRROZTQQ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351043 SCANS=8016 51.89109 1425.115479 68.945717 1799.021118 70.065567 2450.158936 76.675163 1597.831543 88.076241 13022.929688 91.502251 1558.150635 92.550423 3941.253662 92.555519 2201.578369 97.076523 128008.085938 98.531967 1663.779907 100.11245 3077.118408 103.53772 1700.87561 108.011322 2574.740967 109.068764 4678.985352 109.076347 149591.21875 109.081787 2632.620361 109.084129 3480.89502 109.212044 1602.531982 110.045952 1680.320435 145.170074 7773.727051 150.901291 1870.138184 152.081757 3977.442627 155.512527 1691.99646 166.05304 10981.267578 166.119919 3311.953369 166.133804 48815.191406 174.965759 1704.459961 182.129715 1962.889771 184.063644 6012.600098 184.109604 5178.083008 184.144363 369746.1875 184.197388 2895.536865 END IONS BEGIN IONS TITLE=CCMSLIB00016351044 PEPMASS=184.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O/c1-8(13)6-12(2)4-3-9-5-10-7-11-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=KRKGDKRRROZTQQ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351044 SCANS=8017 67.043098 291933.53125 68.050323 1192263.75 70.065964 1545785.375 88.076271 11196327.0 92.549179 804781.5625 92.554703 799531.0625 94.053108 361610.375 96.069023 566212.6875 97.063553 568862.5625 97.076523 115491192.0 100.441338 346020.3125 109.076378 120802296.0 109.091888 978034.1875 123.078468 539989.1875 126.102722 578095.0625 133.350266 355848.75 135.125275 391137.5625 143.594788 393989.9375 151.136871 356783.75 166.13385 40083568.0 173.018173 343532.71875 182.128723 976198.0625 184.110184 1726970.625 184.11792 1584983.875 184.144379 288292448.0 184.178741 1887399.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351045 PEPMASS=184.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O/c1-8(13)6-12(2)4-3-9-5-10-7-11-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=KRKGDKRRROZTQQ-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351045 SCANS=8018 54.88559 118059.984375 62.91246 116578.3125 70.065598 146410.578125 73.275337 125235.195312 76.773613 128141.203125 88.076363 596082.9375 88.495308 126601.726562 92.551361 910819.75 97.07019 209156.546875 97.07653 5750994.0 109.076401 6072715.5 109.08213 121885.953125 109.083931 162648.515625 110.44873 120627.34375 166.133743 2264185.0 184.144424 16445287.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351046 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-7,9,12,14H,3-4H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PGOJXDOAQZARAK-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351046 SCANS=8019 56.22068 30804.306641 59.04998 38992.808594 59.40855 30797.005859 69.688042 33851.960938 70.065971 202289.5625 70.377403 45204.210938 79.954872 40054.074219 83.060707 43223.378906 88.076263 1259260.875 90.977173 1368410.25 90.982849 61492.851562 91.980568 680435.8125 92.548813 93770.203125 92.554749 81615.585938 95.060944 45756.542969 96.06871 860414.8125 96.074059 25943.753906 97.076469 6908450.5 102.092102 37380.527344 109.068604 94081.585938 109.076309 2699170.0 114.055267 47452.550781 124.086739 237633.1875 125.071129 129080.796875 125.094917 134286.21875 126.091568 75338.09375 132.065598 190256.734375 136.701691 38098.25 137.107346 48387.144531 141.065552 80880.351562 153.065811 640505.875 153.077744 57221.070312 158.964172 97282.234375 159.967667 237579.921875 184.144394 1289611.75 210.123489 81951.484375 222.508881 44403.523438 228.134048 8142748.0 228.170715 70235.804688 228.178024 47105.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016351047 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-7,9,12,14H,3-4H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PGOJXDOAQZARAK-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351047 SCANS=8020 56.726681 43933.234375 56.90733 35206.304688 70.065918 156268.0 79.075249 44010.191406 88.076286 1283132.0 92.550232 217172.0 96.068649 675834.875 96.074463 72446.976562 97.0765 7009953.5 109.068703 77249.984375 109.070862 53606.742188 109.07634 2632715.75 124.087486 136391.375 125.070824 80489.007812 125.094994 134102.15625 126.09137 73322.414062 132.06546 205170.25 137.107178 67505.398438 141.066223 70504.859375 146.587311 40482.722656 152.070999 50013.328125 153.065857 584820.4375 184.130402 32344.488281 184.144363 2031066.75 208.301834 44996.734375 210.123505 122223.914062 228.134125 12184091.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351048 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-7,9,12,14H,3-4H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PGOJXDOAQZARAK-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351048 SCANS=8021 50.93108 19603.410156 57.03307 20452.759766 58.045719 15593.004883 70.065918 121902.453125 74.594276 17684.121094 83.060829 31841.066406 88.076271 684598.25 90.977089 112967.335938 91.980179 43346.824219 92.55188 96865.984375 96.068657 493615.5 97.076477 3678200.25 101.53083 17720.027344 109.068672 43694.714844 109.076317 1506687.625 109.083931 40042.703125 114.055573 36123.746094 122.833076 20773.009766 124.08696 139397.453125 125.071259 85712.679688 125.094841 93135.242188 126.092148 21966.101562 132.065262 89501.335938 137.107117 31902.013672 141.06604 33905.835938 153.065735 357438.59375 179.74144 18971.128906 184.144241 795232.75 210.123199 75399.203125 228.134094 4683102.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351049 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-7,9,12,14H,3-4H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PGOJXDOAQZARAK-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:2185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351049 SCANS=8022 52.772079 9352.456055 56.491402 8977.775391 60.632912 10765.661133 65.124283 9814.177734 70.065887 60834.417969 88.072166 9357.452148 88.076286 322198.3125 88.081383 23016.054688 92.548157 27301.347656 92.554283 41025.800781 94.078773 10222.767578 95.060806 13231.53125 96.068672 234925.59375 97.076553 1906198.5 109.068764 17498.287109 109.076401 810129.6875 109.083992 17900.074219 117.828049 9914.141602 119.901199 13419.234375 124.086906 70407.320312 125.071327 40577.804688 125.094772 43172.734375 132.065659 46473.636719 137.107147 18380.083984 138.214371 10522.696289 141.065994 24169.503906 152.070267 22866.775391 153.065842 195885.90625 166.096848 11100.864258 171.399536 11605.396484 178.908844 12371.289062 184.13118 6814.876465 184.144455 420810.09375 210.122879 33664.492188 228.134232 2377413.25 228.170883 38236.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016351050 PEPMASS=250.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-7,9,12,14H,3-4H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PGOJXDOAQZARAK-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351050 SCANS=8023 50.014641 9715.80957 52.94566 8339.382812 53.907169 8986.707031 54.57547 8679.394531 55.95047 8822.666016 56.082298 9943.011719 56.155102 8266.650391 56.873981 8531.131836 59.56509 9464.293945 70.732437 9032.095703 110.05806 100285.507812 119.058083 43434.75 144.0625 12135.503906 151.722137 13975.021484 154.047363 2671852.25 175.047775 108713.046875 198.915466 9719.819336 232.105438 75995.90625 250.115952 1649657.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351051 PEPMASS=250.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(14)4-12-9(10(15)16)3-8-5-11-6-13(8)2/h5-7,9,12,14H,3-4H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PGOJXDOAQZARAK-NETXQHHPSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351051 SCANS=8024 50.184261 2021.001343 61.484921 2223.154297 77.232201 2050.60791 92.55088 7873.293457 97.076317 2361.094727 98.05761 2930.36377 98.323036 2065.124512 98.832619 2229.898193 99.738823 2262.71875 110.05793 17664.679688 116.108177 2836.390869 119.058281 8062.400879 124.075768 10641.116211 126.079193 2161.173096 147.088699 2547.575195 154.047363 595024.8125 155.055939 2701.871826 175.047592 29812.835938 188.078369 2631.523682 205.192856 2457.230469 205.80957 2136.491699 221.562302 2173.904541 232.105988 15926.697266 250.115906 374658.59375 250.168228 10418.349609 250.217484 5958.336914 END IONS BEGIN IONS TITLE=CCMSLIB00016351052 PEPMASS=150.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(C)O INCHI=InChI=1S/C6H15NOS/c1-6(8)5-7-3-4-9-2/h6-8H,3-5H2,1-2H3 INCHIAUX=FLTMGEBKJKUXBS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351052 SCANS=8025 54.074791 82632.109375 59.541569 80129.84375 60.003578 164411.984375 61.011509 742994.25 63.69709 75863.773438 72.08152 1662416.125 75.018051 467092.9375 75.027046 67417848.0 75.033943 347903.25 75.035858 361801.4375 78.835587 98075.21875 90.091881 1856054.125 92.554131 184422.140625 102.091949 140966.109375 108.613617 98028.40625 109.080078 97317.085938 142.530945 96109.320312 150.094757 6596660.5 150.129456 99616.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016351053 PEPMASS=150.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(C)O INCHI=InChI=1S/C6H15NOS/c1-6(8)5-7-3-4-9-2/h6-8H,3-5H2,1-2H3 INCHIAUX=FLTMGEBKJKUXBS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351053 SCANS=8026 50.806221 142190.421875 52.957661 131940.453125 59.601822 132096.25 60.972031 147336.34375 75.018318 509223.21875 75.027039 91796888.0 89.490829 158539.75 92.55024 169901.671875 93.507736 144997.5 145.844543 171607.890625 150.082733 306834.21875 150.094788 5269895.5 150.106339 296356.15625 150.80986 168083.3125 168.078705 193885.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351054 PEPMASS=150.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(C)O INCHI=InChI=1S/C6H15NOS/c1-6(8)5-7-3-4-9-2/h6-8H,3-5H2,1-2H3 INCHIAUX=FLTMGEBKJKUXBS-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351054 SCANS=8027 58.924171 36658.769531 59.827599 37159.121094 61.011539 871389.125 68.211342 40169.488281 72.077316 63031.023438 72.081543 2202310.25 72.085648 52344.824219 75.018333 159048.875 75.027046 22383682.0 81.398643 46558.882812 90.037888 76490.507812 90.091942 3365063.0 92.549141 105499.96875 92.554123 112652.195312 110.858269 41569.351562 132.084549 135869.421875 150.094742 6036802.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351055 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCC(C)O INCHI=InChI=1S/C9H20N2O2/c1-8(12)7-10-5-3-4-6-11-9(2)13/h8,10,12H,3-7H2,1-2H3,(H,11,13) INCHIAUX=KCFZYGPCNACXFH-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351055 SCANS=8028 50.240299 231748.078125 51.458569 232171.953125 60.0452 314329.34375 63.53038 277531.96875 72.045174 4305398.0 72.081482 5152331.5 76.076576 538163.375 79.093224 263126.8125 89.28949 286214.59375 90.852997 278803.96875 92.551163 1461080.375 92.556213 351804.78125 92.756752 270279.0625 112.104523 401001.03125 112.112411 12687153.0 112.118538 310166.375 114.091629 73668368.0 130.113525 494977.375 130.122757 8281822.0 147.148819 332068.53125 171.137283 331002.40625 171.149033 24515484.0 172.13266 822412.6875 189.124985 624088.625 189.159653 117402080.0 196.717239 307202.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351056 PEPMASS=134.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCO INCHI=InChI=1S/C6H15NO2/c1-6(9)5-7-3-2-4-8/h6-9H,2-5H2,1H3 INCHIAUX=CCHXKPVXRHCHBK-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351056 SCANS=8029 56.050449 665378.0625 57.817902 188085.875 58.06601 1575826.25 58.74905 164551.46875 59.049919 988791.1875 70.065903 4600027.0 70.150047 186794.390625 72.081558 64730896.0 76.076271 426395.59375 81.070541 428063.09375 88.076393 1059913.25 92.549232 620517.1875 95.921158 175282.0 98.096916 27559964.0 102.011009 184628.453125 102.699173 199041.625 116.107269 55996512.0 116.124222 306819.65625 134.096252 1209921.5 134.101151 803923.875 134.117599 181121280.0 134.138855 1101774.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351057 PEPMASS=147.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNCCCCN INCHI=InChI=1S/C7H18N2O/c1-7(10)6-9-5-3-2-4-8/h7,9-10H,2-6,8H2,1H3 INCHIAUX=GDYORPKORDTEPI-UHFFFAOYSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351057 SCANS=8030 52.010071 127962.929688 53.58564 147441.59375 62.727139 155129.984375 63.294529 135104.828125 70.065788 143495.453125 70.557297 150240.84375 72.063782 176443.921875 72.081551 56305596.0 72.089867 469858.625 73.249527 149504.484375 74.84494 141522.203125 76.076263 266614.90625 78.964943 161601.296875 92.552513 366945.78125 100.387688 176302.28125 110.096916 215975.96875 112.10096 245243.296875 112.112396 14087136.0 120.274544 153511.65625 123.043297 168442.8125 130.122711 37807796.0 130.14299 214668.3125 147.1492 6949181.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351058 PEPMASS=220.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-3-4-14-6-8(9(12)13)10-5-7(2)11/h3,7-8,10-11H,1,4-6H2,2H3,(H,12,13)/t7?,8-/m0/s1 INCHIAUX=COLFHOJKLAKBJV-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351058 SCANS=8031 54.90414 2856.249512 56.748428 2579.324951 58.06612 3934.479736 70.065811 4257.606934 72.086143 3268.595703 73.002831 4023.389404 73.011414 495576.125 74.55938 3014.893311 76.076553 8117.670898 79.431953 2875.344727 86.990646 6019.367676 88.076424 3770.581299 92.550201 6009.371582 99.026878 6134.584473 100.076241 4913.617676 112.075981 3258.774414 114.037598 13564.279297 127.32177 3269.296631 128.069977 3425.704102 130.069168 3939.785156 132.047791 61716.144531 134.262619 3507.411377 145.008087 11271.388672 145.031754 1435821.875 145.055649 10079.448242 146.081482 10158.958008 153.709427 3924.039307 156.084152 3819.260742 160.042587 6901.800781 161.354874 3786.441406 174.094162 22258.316406 178.053879 16720.748047 179.146149 8160.103027 202.089203 10918.338867 202.105667 8009.810059 218.446503 3685.480957 220.082581 4857.967285 220.099976 171392.984375 220.118088 11379.90918 220.170914 6461.552734 220.206528 5954.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016351059 PEPMASS=242.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Hydroxypropanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(C)O)C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-3-4-14-6-8(9(12)13)10-5-7(2)11/h3,7-8,10-11H,1,4-6H2,2H3,(H,12,13)/t7?,8-/m0/s1 INCHIAUX=COLFHOJKLAKBJV-MQWKRIRWSA-N PUBMED=2-Hydroxypropanal_Amine_Batch5_P7_E8.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351059 SCANS=8032 50.269421 18649.376953 88.076248 22535.96875 92.553581 36300.816406 97.076424 231879.015625 109.068764 47179.054688 109.076363 1410373.5 109.084053 40507.480469 112.767998 19352.306641 116.107033 36309.90625 128.107071 276041.875 135.476227 19701.566406 146.117523 3175675.0 156.031982 21819.816406 166.133774 639293.9375 167.01355 288448.9375 184.144104 22722.275391 208.137207 20991.519531 224.175385 371154.40625 242.081894 498267.125 242.186066 6325524.0 252.665253 22063.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016351060 PEPMASS=164.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-5,7-9H,1-2H3,(H,10,11) INCHIAUX=MJFWXSKIAFVAJE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1071 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351060 SCANS=8033 56.0504 247356.21875 57.03426 136172.140625 58.06599 148030.984375 60.141708 41591.085938 60.809391 46208.316406 62.482521 49029.539062 64.959312 45152.339844 65.002777 40652.234375 68.050293 74711.875 71.236702 43964.3125 73.01136 66538.78125 74.060738 2982549.0 86.060631 460287.59375 88.304733 43960.101562 89.951332 50438.226562 90.055496 1349715.625 92.071274 53679.023438 92.552933 140011.859375 100.076073 184297.109375 102.037422 76715.25 102.055328 12985757.0 104.07093 7182747.0 112.076263 46641.953125 114.055443 97027.023438 116.070793 1431846.5 128.070786 619176.25 130.086166 481573.40625 146.081009 5174658.5 146.093094 112747.335938 164.074234 916744.8125 164.091537 8969437.0 164.128662 97717.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016351061 PEPMASS=164.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-5,7-9H,1-2H3,(H,10,11) INCHIAUX=MJFWXSKIAFVAJE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351061 SCANS=8034 53.472408 7539.408691 56.05035 252498.890625 57.034382 51571.453125 58.066021 61057.695312 61.01149 28341.003906 67.61644 8698.868164 68.050308 52505.960938 70.065887 105701.90625 71.39138 9647.214844 73.007713 14208.25293 73.011421 124688.617188 74.06076 1995794.625 75.027046 34712.566406 76.741074 10845.376953 82.065826 43759.851562 84.081421 41679.21875 86.060577 186772.671875 88.039886 21356.632812 88.076347 24006.298828 89.042717 10141.407227 90.037712 123907.554688 90.049843 21139.804688 90.055496 469006.03125 92.071083 123977.859375 92.553162 22171.648438 94.188683 10742.584961 96.770523 9987.055664 100.07605 78989.210938 102.037567 117721.609375 102.055351 4832296.5 102.091667 22909.28125 103.541908 11011.047852 104.043022 11793.539062 104.053223 647879.0625 104.058853 24633.652344 104.065483 47490.917969 104.070953 2677384.5 112.075974 98071.078125 114.037514 45057.324219 114.055344 43038.332031 116.070778 646601.375 118.06855 104469.929688 118.086678 16358.673828 128.053085 14931.845703 128.070648 230775.875 128.079437 19805.957031 130.086258 884096.9375 130.100662 15412.920898 132.047531 10170.310547 132.06488 11075.537109 133.031906 98194.328125 146.0625 49796.953125 146.08107 2039214.375 146.118011 20023.095703 147.047379 161953.328125 164.051941 25267.414062 164.062592 54757.382812 164.074005 2265395.75 164.09169 3373227.0 164.127609 68485.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016351062 PEPMASS=164.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-5,7-9H,1-2H3,(H,10,11) INCHIAUX=MJFWXSKIAFVAJE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351062 SCANS=8035 51.9795 13344.828125 56.04768 31298.132812 56.050369 581240.6875 57.034389 50217.011719 58.054531 14669.972656 58.066002 55845.34375 60.434361 13926.957031 70.06588 187298.484375 72.08152 82209.28125 74.060783 2300981.5 82.065842 61342.148438 87.564774 15398.946289 88.076332 31973.361328 90.055519 178628.5 92.553268 42601.539062 97.891273 15403.833008 100.07618 500207.71875 100.082359 9682.777344 102.055367 5288614.5 116.070839 122015.140625 118.068871 135275.46875 118.072212 62175.945312 118.086479 13342930.0 118.103844 86788.875 128.070618 285434.5 133.031921 45386.011719 146.081116 3646055.0 151.773407 21937.787109 164.09169 6099548.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351063 PEPMASS=186.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-3(5(8)9)7-4(2)6(10)11/h3-5,7-9H,1-2H3,(H,10,11) INCHIAUX=MJFWXSKIAFVAJE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351063 SCANS=8036 50.95285 6490.332031 52.52829 5984.99707 52.973228 8505.825195 85.797028 6837.013672 91.850998 7809.080078 92.553658 13309.330078 98.236031 7596.206543 114.052887 58194.148438 119.025063 8268.556641 141.187851 9221.356445 159.819305 9358.866211 161.783722 7309.974121 168.062973 433466.625 168.077728 16801.748047 186.038818 43889.617188 186.046173 17161.814453 186.073563 5626507.5 186.10788 41982.695312 186.221817 31308.798828 END IONS BEGIN IONS TITLE=CCMSLIB00016351064 PEPMASS=249.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N4O4/c1-5(7(14)15)13-9(11)12-4-2-3-6(10)8(16)17/h5-7,14-15H,2-4,10H2,1H3,(H,16,17)(H3,11,12,13) INCHIAUX=VKECRRFOSGXTHM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351064 SCANS=8037 51.005081 81595.351562 60.05352 167922.5625 60.05645 2794988.5 62.28791 157921.65625 66.095741 81617.21875 70.062111 221198.734375 70.065826 3178702.75 70.069649 163363.90625 72.081451 982682.875 81.487152 87998.515625 84.081306 1462833.875 92.071083 562615.5 92.553864 170628.40625 96.26355 93790.226562 97.076569 842138.125 98.060402 336472.71875 100.07618 246331.9375 102.055428 164943.765625 104.07132 106461.4375 110.096657 280001.625 112.087181 4138201.75 113.070976 1014421.9375 114.102814 7254498.0 116.070831 1943338.5 120.077087 97025.210938 126.09137 149684.625 127.086548 220881.265625 128.070648 3411945.25 128.080444 108916.289062 128.107056 1805839.25 130.097443 10977152.0 130.63121 94228.648438 140.081848 286338.34375 141.065994 140493.0625 142.086487 166799.40625 144.101807 16089139.0 146.105728 233578.578125 146.117416 5098077.5 154.086212 173504.59375 158.092239 10505146.0 171.112305 568254.875 172.081573 124164.53125 172.096649 3982647.25 174.110764 244445.953125 188.139191 436234.4375 189.123062 2394889.25 190.107162 17988602.0 203.149872 1258255.5 205.165634 526349.1875 214.117844 238376.609375 215.102829 574079.625 231.121338 107416.125 231.144775 4259713.5 231.168488 141608.953125 232.12883 2638428.25 249.155304 81225688.0 249.208893 579484.25 249.238052 138677.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016351065 PEPMASS=271.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(=N)NCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N4O4/c1-5(7(14)15)13-9(11)12-4-2-3-6(10)8(16)17/h5-7,14-15H,2-4,10H2,1H3,(H,16,17)(H3,11,12,13) INCHIAUX=VKECRRFOSGXTHM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351065 SCANS=8038 52.070999 16835.451172 52.44323 19565.498047 52.77533 20669.162109 55.973709 19762.34375 63.280731 35655.523438 85.423264 26898.904297 92.047737 34485.9375 92.551552 38241.257812 101.452309 22842.763672 120.966133 28503.003906 135.052872 61157.257812 138.052399 208373.953125 147.414764 25999.490234 152.079132 113436.820312 152.10733 26001.300781 162.063568 1559471.625 162.074051 28093.236328 163.047745 38990.085938 166.083389 28040.830078 178.082092 24542.699219 180.057922 47961.976562 180.074066 1299930.375 180.098373 28251.53125 193.094849 42804.703125 193.289368 24185.960938 194.060822 28648.123047 194.078629 529162.5 211.051422 37129.5 211.063751 56631.625 211.105026 10723253.0 211.145844 57535.664062 212.088989 1520246.625 212.802368 27995.681641 223.116562 89049.25 225.131485 69652.914062 229.115372 127681.414062 235.117203 27679.128906 236.100433 86061.84375 237.084305 58542.917969 241.152328 36972.09375 253.071487 87906.0625 253.126678 16547347.0 254.110275 296318.8125 271.137238 6994258.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351066 PEPMASS=249.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-7,13-15H,2-4H2,1H3,(H,16,17)(H4,10,11,12) INCHIAUX=GZLAPPVQKYYOHM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351066 SCANS=8039 51.005081 81595.351562 60.05352 167922.5625 60.05645 2794988.5 62.28791 157921.65625 66.095741 81617.21875 70.062111 221198.734375 70.065826 3178702.75 70.069649 163363.90625 72.081451 982682.875 81.487152 87998.515625 84.081306 1462833.875 92.071083 562615.5 92.553864 170628.40625 96.26355 93790.226562 97.076569 842138.125 98.060402 336472.71875 100.07618 246331.9375 102.055428 164943.765625 104.07132 106461.4375 110.096657 280001.625 112.087181 4138201.75 113.070976 1014421.9375 114.102814 7254498.0 116.070831 1943338.5 120.077087 97025.210938 126.09137 149684.625 127.086548 220881.265625 128.070648 3411945.25 128.080444 108916.289062 128.107056 1805839.25 130.097443 10977152.0 130.63121 94228.648438 140.081848 286338.34375 141.065994 140493.0625 142.086487 166799.40625 144.101807 16089139.0 146.105728 233578.578125 146.117416 5098077.5 154.086212 173504.59375 158.092239 10505146.0 171.112305 568254.875 172.081573 124164.53125 172.096649 3982647.25 174.110764 244445.953125 188.139191 436234.4375 189.123062 2394889.25 190.107162 17988602.0 203.149872 1258255.5 205.165634 526349.1875 214.117844 238376.609375 215.102829 574079.625 231.121338 107416.125 231.144775 4259713.5 231.168488 141608.953125 232.12883 2638428.25 249.155304 81225688.0 249.208893 579484.25 249.238052 138677.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016351067 PEPMASS=271.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCNC(=N)N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-7,13-15H,2-4H2,1H3,(H,16,17)(H4,10,11,12) INCHIAUX=GZLAPPVQKYYOHM-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351067 SCANS=8040 52.070999 16835.451172 52.44323 19565.498047 52.77533 20669.162109 55.973709 19762.34375 63.280731 35655.523438 85.423264 26898.904297 92.047737 34485.9375 92.551552 38241.257812 101.452309 22842.763672 120.966133 28503.003906 135.052872 61157.257812 138.052399 208373.953125 147.414764 25999.490234 152.079132 113436.820312 152.10733 26001.300781 162.063568 1559471.625 162.074051 28093.236328 163.047745 38990.085938 166.083389 28040.830078 178.082092 24542.699219 180.057922 47961.976562 180.074066 1299930.375 180.098373 28251.53125 193.094849 42804.703125 193.289368 24185.960938 194.060822 28648.123047 194.078629 529162.5 211.051422 37129.5 211.063751 56631.625 211.105026 10723253.0 211.145844 57535.664062 212.088989 1520246.625 212.802368 27995.681641 223.116562 89049.25 225.131485 69652.914062 229.115372 127681.414062 235.117203 27679.128906 236.100433 86061.84375 237.084305 58542.917969 241.152328 36972.09375 253.071487 87906.0625 253.126678 16547347.0 254.110275 296318.8125 271.137238 6994258.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351068 PEPMASS=207.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C7H14N2O5/c1-3(6(11)12)9-4(7(13)14)2-5(8)10/h3-4,6,9,11-12H,2H2,1H3,(H2,8,10)(H,13,14) INCHIAUX=ONNXCOWEQANGAT-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351068 SCANS=8041 51.782719 2236.070801 54.905258 1945.124023 67.885422 2030.500366 70.065887 612949.375 73.598778 2577.683838 74.056709 3308.018066 74.060753 51512.851562 88.308731 2496.919189 92.071136 276425.46875 92.55246 5116.183594 98.060783 4021.466064 100.076347 13360.094727 102.055344 120739.203125 107.04966 4819.206543 115.086853 20450.158203 116.053596 11744.475586 116.070839 1747973.875 116.087914 10392.960938 116.092506 3700.633789 116.102837 2945.767822 118.065437 5513.708008 120.080963 66590.757812 123.489014 2595.925293 126.091339 6693.638184 127.086761 35688.203125 128.060959 2331.41333 128.070679 136567.0 128.080414 3529.441895 130.050156 14304.307617 137.597366 2832.025635 141.102386 9558.408203 142.086136 8096.575684 144.101852 529891.375 145.060532 10920.371094 147.043671 4630.651367 148.047897 3148.944092 148.060318 178670.9375 148.072586 5999.71582 150.091309 3958.012451 153.102127 12310.166992 154.086685 5889.973633 161.091736 49608.078125 161.136597 10150.524414 162.112442 3758.791016 166.085907 20850.070312 171.112686 123390.164062 172.059784 4018.828857 172.081436 4594.95459 172.096573 127549.203125 179.093124 5231.03125 189.088715 20807.892578 189.123245 574141.125 190.070862 12005.458984 190.107254 477852.78125 207.099747 92070.453125 207.133774 774639.5 207.18985 3109.320557 208.777206 2962.8479 END IONS BEGIN IONS TITLE=CCMSLIB00016351069 PEPMASS=207.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C7H14N2O5/c1-3(6(11)12)9-4(7(13)14)2-5(8)10/h3-4,6,9,11-12H,2H2,1H3,(H2,8,10)(H,13,14) INCHIAUX=ONNXCOWEQANGAT-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351069 SCANS=8042 65.347679 2335.85791 70.065857 505311.40625 74.024406 3233.734619 74.060722 37759.617188 74.981987 2106.737793 84.044891 5387.843262 86.024071 2501.320312 87.055672 3002.643799 92.071114 237290.328125 98.060516 2472.914795 99.055779 2738.159668 99.091888 4554.597168 100.03978 2380.553223 100.076103 11247.325195 102.055298 243646.375 107.049492 2929.520996 110.436867 2149.024658 115.086571 16436.662109 116.053741 9228.896484 116.057587 7100.684082 116.070793 1433278.25 116.087639 8325.052734 116.092613 3815.905029 118.065712 3172.380371 120.080971 53970.964844 126.090981 5401.843262 127.086578 31172.988281 128.034607 11488.085938 128.070633 128641.789062 128.080353 4200.534668 130.049774 41085.757812 141.10257 4973.901855 142.086411 8626.84375 144.065155 5666.827148 144.101791 493757.3125 144.125534 3895.877441 145.060822 18457.861328 145.105286 4108.161133 146.044601 6850.032715 147.04425 6566.837402 148.060272 394261.5625 150.092728 3774.240967 153.102341 11071.3125 154.08609 5869.585938 160.132935 6545.691406 161.091919 105088.59375 161.124527 3557.302246 161.136612 50284.960938 162.076096 15399.46875 162.112015 3631.9729 162.126312 2594.384033 166.086151 24419.484375 171.112579 107322.375 171.127441 5716.132812 172.060333 9800.306641 172.081284 4409.931641 172.096527 121203.460938 179.092117 5311.940918 189.087708 43813.753906 189.123138 592438.75 190.071487 28179.253906 190.107147 518068.71875 207.097961 188476.96875 207.133606 710992.8125 207.18988 3611.262939 208.082062 12271.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351070 PEPMASS=208.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CC(=O)O)C(=O)O)C(O)O INCHI=InChI=1S/C7H13NO6/c1-3(6(11)12)8-4(7(13)14)2-5(9)10/h3-4,6,8,11-12H,2H2,1H3,(H,9,10)(H,13,14) INCHIAUX=PXCMXFWNNVENOR-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351070 SCANS=8043 56.050388 4609.74707 56.711159 1689.855347 57.034451 3660.055908 60.742409 1999.616211 61.35059 2114.416748 70.029663 1877.632202 71.069199 2544.190674 74.024353 10713.867188 74.056717 3184.412598 74.060783 52398.382812 80.919647 2226.993896 84.04493 10458.709961 84.960281 112435.171875 84.964943 1726.008789 85.558746 2423.186035 86.024147 34092.671875 88.039864 42813.804688 91.054787 16687.933594 92.551826 3513.043457 100.03968 95029.132812 100.046303 4096.785645 102.055328 297890.4375 102.970596 49596.0 105.070061 4885.468262 107.04953 13602.957031 112.039108 2802.517334 114.054916 13165.882812 116.034607 16336.575195 116.070663 5477.376953 118.050003 32027.306641 118.086411 8607.488281 120.08139 12011.629883 120.980957 37159.722656 121.064934 4844.900879 121.084053 6751.368164 125.986382 26005.892578 126.055038 9211.233398 128.034271 327786.375 130.049866 229972.796875 134.044678 14351.00293 138.991074 7116.552246 142.05011 15094.516602 143.985245 5348.868164 143.996719 120043.921875 144.065445 48741.59375 145.105026 3098.496826 146.044678 422730.6875 148.060287 608961.9375 149.061737 3834.563232 150.091156 2600.812744 154.049316 4237.539551 160.060043 3798.539307 161.997116 2430.297119 162.007675 28407.357422 162.03952 3080.505615 162.047714 5814.458008 162.075912 894789.9375 162.096771 5373.211914 162.103989 6313.470703 162.127518 17016.826172 166.086548 3944.640381 167.012833 11471.070312 167.090332 2871.112061 172.060043 28020.402344 180.084106 4514.979004 185.023483 3007.27124 190.070801 381598.15625 190.126434 5384.209961 191.124115 3093.275391 191.903061 2295.293213 204.048904 2252.143066 208.081375 812574.125 208.096649 20725.580078 208.133026 27165.408203 208.169525 5339.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016351071 PEPMASS=221.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C8H16N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,7,10,12-13H,2-3H2,1H3,(H2,9,11)(H,14,15) INCHIAUX=HEXFRLGBENSNMP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351071 SCANS=8044 63.89674 7002.242188 70.065712 68628.953125 74.060768 103957.382812 74.680817 7602.227051 84.044907 120933.664062 85.029053 26138.814453 90.977013 18470.933594 92.071129 77252.890625 92.55262 62224.769531 98.060883 15272.978516 102.055367 55650.410156 110.060371 15810.623047 112.075768 45219.667969 114.055237 60738.390625 122.060966 11251.850586 128.070724 16135.078125 130.049866 1896409.375 130.086197 182443.296875 140.070358 238084.90625 140.080673 16169.787109 142.049881 116698.195312 142.086166 68063.929688 144.090332 11451.300781 144.101898 315218.75 156.065475 26647.099609 158.081039 1250802.5 159.07637 16178.592773 164.982025 8710.664062 168.065247 170358.09375 171.1129 64290.976562 175.107544 1025108.8125 176.091339 55417.089844 186.075928 3223650.5 186.11142 65343.222656 189.122757 17552.740234 203.102463 112028.453125 203.138687 43820.039062 204.071228 6289.535156 204.086594 269307.40625 204.122787 345971.03125 221.112869 1954471.75 221.148987 105014.304688 224.578323 9762.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016351072 PEPMASS=221.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C8H16N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,7,10,12-13H,2-3H2,1H3,(H2,9,11)(H,14,15) INCHIAUX=HEXFRLGBENSNMP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351072 SCANS=8045 53.707249 36284.730469 55.277431 43475.625 56.050529 61684.9375 57.034481 40764.566406 57.617001 33938.363281 60.045132 92538.914062 61.844059 45766.5625 72.045387 37481.253906 73.053253 37074.253906 74.060806 306560.40625 80.04985 38862.242188 84.045021 180497.890625 88.039917 190479.15625 92.551483 77516.320312 96.328903 35245.984375 99.055618 81241.367188 102.055344 13239801.0 102.060417 270161.46875 109.16642 42449.390625 113.023659 179252.109375 114.055008 400262.90625 116.070633 57733.105469 127.050461 63691.726562 128.070297 77651.976562 130.049728 420641.4375 131.081512 359086.84375 140.070496 170391.71875 142.050293 106762.0 144.065582 901296.6875 147.07637 137891.96875 154.049423 69247.914062 159.076263 985016.8125 160.059937 184901.3125 161.091888 3480357.0 162.032166 62267.167969 162.047775 269361.40625 162.053299 164604.859375 162.075912 36151480.0 162.098206 277143.90625 162.103714 232975.21875 162.120193 66049.929688 162.135727 48086.5625 163.082016 48408.476562 171.076141 522567.125 172.059982 53237.667969 176.091232 189711.1875 185.092743 60958.609375 186.076706 107366.757812 189.086639 153413.296875 203.102539 1318670.5 204.086548 730861.25 221.11293 12008793.0 221.170395 77449.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016351073 PEPMASS=221.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C8H16N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,7,10,12-13H,2-3H2,1H3,(H2,9,11)(H,14,15) INCHIAUX=HEXFRLGBENSNMP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351073 SCANS=8046 56.050339 5913.325195 57.0345 7246.0625 60.045391 9287.803711 63.420341 3904.698975 68.37394 3869.967529 74.060669 30333.197266 79.724854 3843.081299 84.045097 21978.607422 84.221603 4785.795898 85.077667 4059.643799 85.964523 4220.723633 87.055977 9760.359375 88.03968 22344.367188 92.552383 9089.87793 96.044983 5154.850098 99.055519 9873.035156 102.055328 1496589.25 113.023468 16431.289062 114.055267 55117.929688 116.070534 10144.335938 126.054893 9094.271484 127.050079 8214.573242 128.070511 11759.300781 130.050049 47839.027344 131.081238 38517.484375 131.088333 3682.907471 140.070145 17929.324219 142.049835 6788.23584 143.081451 8283.037109 144.065384 110611.773438 147.076309 14482.980469 154.049225 6260.269043 156.065048 5318.242676 158.080643 5366.255859 159.07608 92318.859375 160.060394 20635.845703 160.075455 4614.047363 161.091934 413535.03125 161.106339 5753.984375 162.031982 5942.471191 162.047867 30237.177734 162.053543 24624.402344 162.075897 4159641.0 162.098373 23908.640625 162.103958 31088.341797 162.111984 9643.498047 171.07634 50001.976562 172.06076 14286.229492 173.090164 5292.96582 176.091354 25558.271484 185.092056 8424.46582 189.086273 11093.583984 190.053101 9519.285156 203.10257 159414.875 204.086258 76636.304688 221.112869 1476512.25 221.208328 25927.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016351074 PEPMASS=243.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C8H16N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,7,10,12-13H,2-3H2,1H3,(H2,9,11)(H,14,15) INCHIAUX=HEXFRLGBENSNMP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351074 SCANS=8047 51.903591 9255.860352 60.77309 16510.523438 76.36171 11421.77832 88.704269 11687.230469 91.153053 11023.003906 92.548431 16564.777344 92.553398 31532.839844 114.052597 44385.277344 124.036957 605065.8125 124.046181 23148.527344 152.019363 24134.871094 152.031693 558358.4375 177.06308 17278.869141 190.047241 19032.503906 197.089569 40056.722656 198.073395 273709.59375 199.105179 76462.929688 207.073792 642889.0625 208.057922 251109.703125 211.10498 57445.3125 225.084198 1858704.5 226.068237 1929025.375 243.03006 20899.728516 243.04274 57158.09375 243.055222 43402.429688 243.094788 8375843.0 243.129974 590219.4375 243.162186 22411.326172 END IONS BEGIN IONS TITLE=CCMSLIB00016351075 PEPMASS=243.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C8H16N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,7,10,12-13H,2-3H2,1H3,(H2,9,11)(H,14,15) INCHIAUX=HEXFRLGBENSNMP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351075 SCANS=8048 60.772461 11321.246094 60.77523 3646.250732 71.45269 2580.920166 84.882431 2757.826172 90.371239 2578.416016 92.552017 10197.319336 101.039719 2812.867188 104.286163 2981.977051 111.112473 2564.544922 114.052467 11144.053711 115.872864 2884.74707 115.995041 2960.394287 126.999092 3728.832275 152.031647 33705.628906 168.05014 3855.065674 171.034576 2990.484375 183.073792 32881.3125 184.057632 5556.470215 184.078415 5801.707031 194.042297 30919.613281 202.178467 3859.195068 211.052475 2932.552002 211.068512 105130.625 217.719437 3159.972412 242.999054 4904.933105 243.042892 32639.951172 243.05397 16506.632812 243.094742 4647315.0 243.135712 31844.121094 243.146332 28952.351562 243.162094 13333.091797 243.175735 5752.769043 243.287079 11669.208984 END IONS BEGIN IONS TITLE=CCMSLIB00016351076 PEPMASS=243.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(N)=O)C(=O)O)C(O)O INCHI=InChI=1S/C8H16N2O5/c1-4(7(12)13)10-5(8(14)15)2-3-6(9)11/h4-5,7,10,12-13H,2-3H2,1H3,(H2,9,11)(H,14,15) INCHIAUX=HEXFRLGBENSNMP-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351076 SCANS=8049 53.754059 39150.703125 60.772621 108325.6875 60.775299 46148.894531 63.971279 35918.792969 66.289429 34534.960938 92.550262 66689.796875 114.052559 167929.140625 119.831528 40786.242188 152.031631 337756.21875 158.924164 36848.191406 183.073868 459334.15625 184.058044 102863.953125 184.108154 144162.734375 185.673553 44113.4375 194.04274 346254.34375 194.058304 63578.570312 211.068634 1042840.5625 243.027985 122512.304688 243.042984 317182.625 243.054611 260532.25 243.094788 49204556.0 243.136002 306107.4375 243.146286 344411.84375 244.129745 98547.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016351077 PEPMASS=150.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)C(O)O INCHI=InChI=1S/C5H11NO4/c1-3(5(9)10)6-2-4(7)8/h3,5-6,9-10H,2H2,1H3,(H,7,8) INCHIAUX=SQNKXSNVSFDOBW-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351077 SCANS=8050 54.610561 1278.072144 54.9744 1265.637817 56.05035 62667.835938 56.053051 3201.20874 57.83963 1271.122314 58.06596 1750.256836 60.045158 4382.213379 61.01141 23694.583984 62.244301 1371.097168 66.995201 1407.661621 74.024437 2123.558105 74.06076 11494.62793 84.045128 3603.09375 85.028816 3898.381836 87.026894 15299.03418 88.039871 37645.699219 90.037781 10176.216797 91.05468 6423.805664 92.550667 3286.846436 100.022179 1808.263062 102.055344 55346.46875 102.060547 1134.010742 104.053207 224822.203125 104.070831 25131.851562 105.036957 3197.695068 105.070221 58915.988281 119.537613 1443.47522 132.065506 14855.018555 133.031754 200694.609375 133.039642 3068.599609 150.057983 46819.726562 150.076294 17636.625 150.091293 7696.311035 150.101929 2204.412842 150.114517 2449.367188 150.127609 93922.820312 162.747925 2001.838257 END IONS BEGIN IONS TITLE=CCMSLIB00016351078 PEPMASS=150.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)O)C(O)O INCHI=InChI=1S/C5H11NO4/c1-3(5(9)10)6-2-4(7)8/h3,5-6,9-10H,2H2,1H3,(H,7,8) INCHIAUX=SQNKXSNVSFDOBW-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351078 SCANS=8051 56.050369 70682.367188 58.06604 3340.406982 60.045269 13284.939453 61.011478 31881.169922 66.762642 1579.107056 74.024513 4173.979004 74.060791 16494.244141 75.027039 2434.599854 76.039902 4381.736328 84.045433 2342.505127 85.029114 3432.740967 86.060516 2362.139648 87.026756 16528.294922 88.039864 106350.492188 90.037659 8950.170898 91.05455 9686.417969 92.550987 2823.73999 102.055344 66926.5625 104.053223 279406.71875 104.070961 77182.445312 104.078087 3519.86084 105.000977 1756.831177 105.037537 5908.567871 105.070183 53576.976562 120.003273 3958.859131 132.065491 51206.941406 132.080994 2280.758789 133.031754 249117.3125 150.058212 59782.457031 150.076172 58017.601562 150.091476 7519.196777 150.127625 78691.179688 151.013046 1995.960205 163.992142 1699.35791 END IONS BEGIN IONS TITLE=CCMSLIB00016351079 PEPMASS=249.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(O)O INCHI=InChI=1S/C10H20N2O5/c1-5(2)8(10(16)17)12-7(13)4-11-6(3)9(14)15/h5-6,8-9,11,14-15H,4H2,1-3H3,(H,12,13)(H,16,17)/t6?,8-/m0/s1 INCHIAUX=BEIUGEOMBPUQFX-XDKWHASVSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351079 SCANS=8052 56.0504 341812.96875 57.034561 162532.671875 58.066158 364134.875 62.285042 343872.75 63.055828 174264.28125 72.081482 2566224.75 74.060753 8077876.5 84.081459 1250768.75 86.060501 1839442.125 92.54834 370693.8125 92.553726 551633.625 102.055206 574624.8125 104.056374 1246856.875 104.059822 548900.25 104.070953 164270352.0 104.085388 1113957.25 104.089401 379756.6875 113.10746 694044.0625 118.086418 6618853.5 129.102219 3431814.0 130.086227 2891828.5 131.081573 792330.5 139.121841 254808.15625 141.102203 5902588.5 150.075516 408385.65625 151.856049 235031.125 155.117462 2252460.5 157.097595 433566.34375 167.117615 1642803.75 169.097137 630782.9375 175.107239 1039702.625 177.083939 202864.53125 185.128342 2032162.0 186.27681 196612.71875 187.107483 4487536.0 187.123306 357511.46875 200.133957 183367.65625 201.123154 795763.5 203.138901 9149649.0 203.15834 305220.46875 210.741867 204844.6875 213.122925 935928.25 231.133698 9340355.0 249.037567 256689.90625 249.060852 3675354.25 249.089432 891809.875 249.144119 136242720.0 249.197906 834782.0625 268.643433 209411.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351080 PEPMASS=249.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(O)O INCHI=InChI=1S/C10H20N2O5/c1-5(2)8(10(16)17)12-7(13)4-11-6(3)9(14)15/h5-6,8-9,11,14-15H,4H2,1-3H3,(H,12,13)(H,16,17)/t6?,8-/m0/s1 INCHIAUX=BEIUGEOMBPUQFX-XDKWHASVSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351080 SCANS=8053 50.8862 9835.020508 54.770809 10120.084961 54.905079 10463.134766 55.092491 8653.768555 56.050461 20668.669922 58.065948 27923.044922 62.285191 25122.009766 65.996498 9750.180664 69.215691 11458.40625 72.077843 20666.179688 72.081497 229366.578125 72.085258 20131.583984 74.06076 654988.5625 84.081383 106616.570312 86.060623 208725.5625 86.097511 11051.125977 90.037666 23877.695312 92.551437 12658.025391 102.055222 49031.191406 102.092003 15645.964844 104.043892 15303.758789 104.056343 99159.429688 104.059677 56778.246094 104.070969 13669377.0 104.082474 89177.429688 104.085419 99983.023438 113.107483 71010.9375 118.086449 569884.9375 118.095093 21865.419922 129.102234 261962.703125 129.110779 8105.3125 130.064941 26042.994141 130.086258 224374.390625 131.08165 61757.832031 132.080719 20872.537109 132.102066 25220.019531 141.093109 7340.291992 141.102081 449147.90625 150.075821 22219.974609 155.117691 168220.828125 157.097061 27616.121094 167.117844 118773.132812 169.097244 63047.75 175.107269 74475.742188 183.1129 15580.542969 185.128601 202619.640625 186.074066 10971.720703 187.107635 320143.53125 201.123367 54667.136719 203.087265 16988.953125 203.123016 22917.455078 203.138794 744506.8125 203.158325 24814.443359 208.130234 19158.394531 213.123276 91276.851562 217.153992 26305.929688 231.112732 98567.539062 231.133575 884825.3125 249.144196 10338136.0 249.198105 60744.214844 END IONS BEGIN IONS TITLE=CCMSLIB00016351081 PEPMASS=271.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(=O)N[C@H](C(=O)O)C(C)C)C(O)O INCHI=InChI=1S/C10H20N2O5/c1-5(2)8(10(16)17)12-7(13)4-11-6(3)9(14)15/h5-6,8-9,11,14-15H,4H2,1-3H3,(H,12,13)(H,16,17)/t6?,8-/m0/s1 INCHIAUX=BEIUGEOMBPUQFX-XDKWHASVSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351081 SCANS=8054 57.11441 106626.890625 67.780182 396894.40625 91.173599 113434.3125 92.5495 305912.28125 93.340012 131728.0625 121.305557 137642.453125 126.052597 1820867.875 140.068024 3231981.5 154.037521 113437.109375 154.047287 3845237.25 158.547165 138763.015625 172.027313 513237.9375 172.057785 84188800.0 172.081329 459832.28125 172.088638 572088.25 218.664978 139115.234375 225.12085 1260938.0 253.115417 1365562.625 271.048218 357142.28125 271.064911 1201716.875 271.077118 860316.625 271.126007 173398192.0 271.174042 1010232.875 271.186707 1220697.375 271.221344 273095.125 271.241211 164980.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016351082 PEPMASS=230.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)C(O)O INCHI=InChI=1S/C9H15N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7-8,12-14H,2H2,1H3,(H,10,11)(H,15,16) INCHIAUX=NQDLCLFBAGNVML-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351082 SCANS=8055 74.060753 34512.304688 82.053108 5636.912109 83.060989 93368.953125 92.070824 7402.697266 92.552979 5046.492676 95.055168 4754.885742 95.060867 73400.90625 102.055496 18644.226562 104.071083 25435.070312 105.561127 2329.155273 110.071693 19386.115234 111.055557 254558.5 111.062439 4338.179199 111.066719 3493.897705 112.086853 9575.861328 114.052917 35961.257812 118.065163 5877.210938 122.070557 2376.56665 124.086952 42998.738281 136.086548 3388.123047 138.102081 4145.980469 138.98999 4149.115234 139.000031 44547.671875 139.049728 3016.236328 140.067902 18189.992188 142.086914 2564.561523 148.060608 4305.035156 148.086914 3745.397949 154.097015 11200.520508 156.076981 6669.34082 164.081818 8552.384766 166.097305 9182.413086 168.113144 17228.279297 170.042404 19501.707031 170.057419 3380.671875 175.473618 2098.460205 184.073959 12680.912109 184.080673 9608.46582 184.107941 1647004.75 184.134995 10144.74707 184.141815 11191.03125 184.205841 5656.541016 186.123672 43332.179688 194.09227 8654.708984 195.137634 4912.138184 202.162048 3682.362549 212.052933 27079.017578 212.102859 70033.523438 230.063477 592644.875 230.113235 877567.25 230.154495 6012.735352 230.160629 8125.71875 230.190414 4481.118652 230.210663 16869.314453 230.24678 20527.255859 END IONS BEGIN IONS TITLE=CCMSLIB00016351083 PEPMASS=230.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)C(O)O INCHI=InChI=1S/C9H15N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7-8,12-14H,2H2,1H3,(H,10,11)(H,15,16) INCHIAUX=NQDLCLFBAGNVML-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351083 SCANS=8056 55.36739 61467.789062 56.050781 54247.703125 56.353439 59521.105469 57.52755 79695.273438 61.26178 51910.164062 72.281883 65257.6875 73.505737 56247.726562 74.056747 88248.523438 74.06073 1353360.25 81.045197 59062.785156 82.04911 57303.65625 82.053596 260550.421875 83.060951 3891898.0 83.066017 156675.21875 85.672127 54324.910156 92.07122 322359.5 92.549637 115720.257812 92.554466 72245.625 93.045677 91776.867188 95.06076 2985781.75 102.055298 827383.0 104.070953 1049526.125 109.063179 89841.984375 110.071457 802865.875 111.055496 10730103.0 112.087463 468731.59375 119.744423 64918.324219 124.086937 1715628.125 127.618599 68477.257812 136.086227 121277.929688 138.101868 175791.890625 139.049759 185782.25 148.060272 243904.859375 148.08667 144200.890625 150.10231 98113.570312 154.097137 508724.34375 154.380737 66292.96875 156.07637 357920.5 164.0811 232481.75 166.097656 408390.78125 168.076462 116977.953125 168.090302 65267.125 168.113052 610301.9375 184.064346 170343.265625 184.073761 512707.28125 184.080719 410613.0625 184.107849 67079292.0 184.135101 362008.0 184.141861 495891.5625 186.123413 1924841.25 193.53215 66485.046875 194.092026 339146.6875 212.102661 3051383.75 230.113174 35833436.0 244.777985 77646.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016351084 PEPMASS=230.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)C(O)O INCHI=InChI=1S/C9H15N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7-8,12-14H,2H2,1H3,(H,10,11)(H,15,16) INCHIAUX=NQDLCLFBAGNVML-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351084 SCANS=8057 50.54974 2632.838867 54.186291 2432.349854 56.736259 2711.942871 57.527512 5260.362305 58.23172 3289.754883 60.045971 2820.42627 60.549358 2881.38916 74.060707 76405.351562 74.089737 2946.200195 81.04586 3929.477783 82.05378 11393.510742 83.060951 203766.375 92.071083 11842.554688 92.549843 5654.847168 95.060806 173101.5625 102.055252 42829.894531 104.070938 57893.386719 107.06076 3753.027832 110.071617 44789.234375 111.05555 611569.75 112.087257 22495.693359 118.065453 4789.822754 124.086998 93154.3125 136.086288 7050.608887 138.102249 15579.350586 139.049072 6385.805176 140.94516 3711.675537 142.086533 3609.631836 146.117416 3929.302002 148.060425 14547.415039 148.086746 9771.024414 150.102661 7241.016602 154.097046 26081.4375 156.076233 16655.039062 164.081329 17745.355469 166.098053 20627.259766 168.113205 33798.925781 184.054855 5570.899414 184.073746 28171.820312 184.080887 22903.876953 184.10791 3772208.75 184.135117 22072.396484 184.14183 27212.339844 184.151794 9448.662109 184.171448 5284.057129 184.204025 5380.864258 186.123596 102228.492188 194.092209 19673.888672 198.222427 4310.398438 212.086533 2674.553467 212.102646 176054.734375 213.110809 4384.525879 230.064529 19115.78125 230.113266 2003526.625 230.160736 12845.915039 230.210678 13264.895508 230.245285 17931.945312 230.896942 3780.953369 END IONS BEGIN IONS TITLE=CCMSLIB00016351085 PEPMASS=252.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1cnc[nH]1)C(=O)O)C(O)O INCHI=InChI=1S/C9H15N3O4/c1-5(8(13)14)12-7(9(15)16)2-6-3-10-4-11-6/h3-5,7-8,12-14H,2H2,1H3,(H,10,11)(H,15,16) INCHIAUX=NQDLCLFBAGNVML-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351085 SCANS=8058 53.224789 15029.121094 54.780918 17146.240234 55.290829 15430.387695 57.21748 15900.572266 61.437111 15477.519531 61.977058 18706.710938 62.9823 19583.761719 63.022881 48224.613281 63.632721 21075.027344 89.801491 18368.923828 92.548347 39752.71875 92.554008 64437.574219 98.668358 18486.341797 111.633018 17920.111328 114.052757 251914.125 126.052856 32947.015625 133.03714 1203479.875 153.039597 26561.439453 158.068222 24695.580078 161.032166 50267.917969 161.135986 42531.015625 170.042038 354603.1875 186.064651 30545.162109 193.114059 21259.916016 204.074188 168129.625 206.089798 395251.375 208.105392 489118.90625 234.084641 6542786.5 234.147919 27143.078125 252.040619 132268.5625 252.095184 22395322.0 252.137451 89493.382812 252.151199 165818.046875 252.164246 108821.90625 252.198563 67523.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016351086 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)C(O)O INCHI=InChI=1S/C7H13NO3S/c1-4(6(9)10)8-5-2-3-12-7(5)11/h4-6,8-10H,2-3H2,1H3/t4?,5-/m0/s1 INCHIAUX=ZHBXWBQSAXWVMT-AKGZTFGVSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351086 SCANS=8059 54.534519 210778.078125 54.79002 215763.796875 56.050331 2505215.75 57.034458 718897.1875 66.114487 256642.984375 68.596649 231466.4375 70.065773 427293.375 71.64682 197750.859375 72.044792 244974.828125 73.011147 1330091.25 74.060783 12407607.0 74.06414 174796.703125 75.858513 218099.953125 82.065788 627553.125 90.029411 272299.65625 90.037758 13307747.0 92.071159 901693.8125 92.550346 544590.625 94.065514 285275.8125 99.026894 1095818.5 99.072632 235801.109375 100.022003 511106.5625 100.075798 284234.15625 101.005913 1603579.75 101.042374 569057.8125 102.037613 76676896.0 102.051277 444489.71875 104.05336 342625.15625 111.026772 217150.234375 112.076027 847530.6875 114.037376 823578.8125 116.05307 11687066.0 118.032379 4882425.5 118.068863 904565.5 119.814087 248282.921875 126.037132 516677.25 128.052948 6504849.5 128.070419 721009.625 129.036972 476845.59375 130.022125 575692.9375 130.03215 16016250.0 130.086182 5252997.5 132.083588 271193.625 144.047684 1811881.25 146.063309 5745141.0 156.047699 1664992.125 164.045334 1285812.75 164.073837 199818624.0 164.102905 1337031.875 174.058228 109973360.0 174.089203 746595.0 188.666946 266498.375 192.068741 108189128.0 192.099045 438084.21875 192.105042 1063066.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351087 PEPMASS=192.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H]1CCSC1=O)C(O)O INCHI=InChI=1S/C7H13NO3S/c1-4(6(9)10)8-5-2-3-12-7(5)11/h4-6,8-10H,2-3H2,1H3/t4?,5-/m0/s1 INCHIAUX=ZHBXWBQSAXWVMT-AKGZTFGVSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351087 SCANS=8060 56.05035 3019751.0 56.944939 335300.6875 57.034481 912560.4375 57.20364 350501.625 66.954102 430975.6875 73.011482 1662107.75 74.060768 11264286.0 82.455833 402773.28125 90.037773 10837795.0 92.071007 486553.46875 92.550087 610109.0625 92.555313 450038.96875 101.006111 1469783.0 101.042252 528001.625 102.037567 64819036.0 111.02636 579571.6875 112.076393 877945.125 114.037491 681567.8125 116.052994 9140958.0 118.032448 4331917.0 118.068932 1122338.25 128.052902 5541259.0 128.070419 563378.0 130.022476 443428.90625 130.032166 14054253.0 130.086243 5067389.0 133.031738 1190703.125 141.840698 487503.78125 144.047089 1410012.25 146.06311 5534462.0 146.099655 554624.125 156.047394 1594428.75 164.045563 1059800.25 164.073776 198418976.0 174.058182 97060832.0 192.06868 105526576.0 192.105316 1801023.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351088 PEPMASS=206.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-8,10-12H,4H2,1-3H3,(H,13,14)/t5-,6?,7-/m0/s1 INCHIAUX=IXRWWMYKHLOOJV-LOJRBXKRSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351088 SCANS=8061 51.528858 4207.954102 56.05032 116587.5625 56.3825 4889.489258 57.070702 53933.277344 61.011429 60817.011719 65.182571 4961.206543 65.809303 4756.681641 70.066116 9462.585938 74.06057 20776.041016 84.044968 13842.527344 85.028839 17714.115234 86.096802 14287.016602 87.02684 47011.875 91.05471 976360.875 92.554482 10151.683594 98.096893 26058.363281 100.076103 9137.882812 102.055321 193569.828125 104.053177 1370123.375 105.000549 7748.608887 105.037041 12320.526367 112.075928 5899.378906 112.112297 140186.953125 114.055077 90550.390625 116.107407 12929.391602 127.987312 6454.94873 128.07048 15886.237305 128.107025 5734.240234 133.011154 18588.423828 133.031738 2587731.75 133.053009 17632.861328 137.523972 6803.163574 142.086151 35881.957031 142.122391 34696.679688 144.065491 7269.630859 144.101883 24308.722656 146.080902 88627.914062 147.063736 11380.693359 150.058212 1259339.0 158.117416 111819.539062 160.114746 778111.625 160.133102 392901.625 160.146667 10321.336914 162.075943 11542.34668 168.11058 12623.711914 178.068512 6574.135254 178.090408 15069.990234 188.074875 11011.457031 188.091568 24484.152344 188.128021 60070.523438 189.073471 22721.376953 206.086395 26021.943359 206.11972 3425884.5 206.137558 150188.21875 206.174805 33327.304688 206.191071 8098.23291 219.630051 5963.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016351089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-8,10-12H,4H2,1-3H3,(H,13,14)/t5-,6?,7-/m0/s1 INCHIAUX=IXRWWMYKHLOOJV-LOJRBXKRSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1206 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351089 SCANS=8062 51.021191 27646.322266 52.97076 26948.412109 53.35191 32418.410156 57.03463 29711.962891 60.045448 29274.289062 69.070587 174856.921875 74.060806 564619.5 77.150146 35104.285156 78.103447 26083.857422 81.801666 34479.316406 82.455582 28824.263672 84.081703 30705.087891 86.096992 663086.375 88.040039 210315.4375 92.071114 163800.375 92.552429 176567.140625 94.008629 34041.265625 98.096817 1282606.375 100.076317 43545.710938 100.112411 47939.28125 101.713303 33817.617188 104.070549 42076.664062 112.112137 93575.070312 114.127357 39243.097656 116.107109 900989.375 124.111816 107226.960938 132.102097 48876.191406 142.122574 882857.1875 144.090073 57561.667969 144.101822 2150988.75 160.105286 256447.71875 160.110992 152143.265625 160.133041 35984960.0 160.155106 230580.828125 160.160522 268856.53125 160.168472 95718.53125 160.184189 59806.730469 160.308472 35224.40625 170.117065 230547.953125 188.12796 2529099.25 206.138504 11650527.0 206.190109 66420.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351090 PEPMASS=228.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C9H19NO4/c1-4-5(2)7(9(13)14)10-6(3)8(11)12/h5-8,10-12H,4H2,1-3H3,(H,13,14)/t5-,6?,7-/m0/s1 INCHIAUX=IXRWWMYKHLOOJV-LOJRBXKRSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351090 SCANS=8063 57.029362 20174.048828 62.92429 15278.263672 83.46315 13214.666992 90.727913 12625.754883 90.977173 86773.890625 91.980377 34790.414062 92.550308 35395.90625 92.555222 16408.013672 114.052757 437741.9375 120.274612 15402.27832 121.577164 14831.549805 124.38472 17247.580078 137.059525 41090.140625 153.628281 17152.669922 175.693619 17692.470703 182.115143 37443.445312 210.109848 369588.21875 228.073288 74000.734375 228.120407 12859318.0 228.167969 85577.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016351091 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-8,11-13H,2-5,10H2,1H3,(H,14,15) INCHIAUX=BPELLPVQVLEBGZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351091 SCANS=8064 55.28669 3432.601074 56.05051 3551.922119 56.558041 1764.123047 60.007591 1856.817017 61.279099 2170.793701 70.065857 13474.344727 70.603027 1914.001831 74.060707 14682.037109 80.696404 2363.936279 84.081352 964800.8125 85.065331 12323.209961 86.097137 6497.294434 90.977386 3785.626465 92.071091 70299.015625 92.549202 3236.596924 92.554047 3592.546631 94.065514 2780.267822 95.049606 4058.519043 96.081207 3650.144531 97.953056 2592.386719 98.096771 16300.566406 102.055428 3425.261963 102.091568 3613.437744 112.076279 17852.451172 113.060066 2799.233154 114.091568 18922.28125 122.060783 2069.143311 128.070496 16738.294922 130.086212 688295.5 135.43399 2134.57959 140.107117 6114.884766 141.102341 2400.881836 142.086136 123224.257812 144.10144 3640.229736 156.101776 8715.676758 158.117371 456965.65625 159.050125 2672.661377 161.055023 3270.260498 168.10173 9729.30957 175.143875 16889.134766 176.127975 42812.691406 180.074249 5346.45752 180.099075 2973.57666 185.128311 22770.152344 186.11232 93395.875 188.719208 2558.430908 199.228363 2929.490723 203.138718 232380.84375 204.122772 348712.8125 221.091217 18972.371094 221.149246 1223520.0 221.194 9019.222656 221.206238 3979.755615 229.251877 2216.895264 END IONS BEGIN IONS TITLE=CCMSLIB00016351092 PEPMASS=243.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCCN)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O4/c1-6(8(12)13)11-7(9(14)15)4-2-3-5-10/h6-8,11-13H,2-5,10H2,1H3,(H,14,15) INCHIAUX=BPELLPVQVLEBGZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351092 SCANS=8065 54.91573 1600.717407 60.414829 2083.306152 70.06572 2140.965576 74.457848 1822.697876 82.352158 1674.772827 92.551567 4924.210938 111.055313 5126.172852 114.10202 2215.831787 124.037033 2820.597168 130.034775 3515.143555 130.097412 3682.485352 144.10112 2012.824219 152.068161 9360.664062 156.014084 2442.27124 167.60022 2662.118164 168.099136 2033.203247 174.02417 2674.155518 183.254486 2617.367432 184.108429 5932.933105 184.205643 2188.992432 191.097275 5601.132324 192.093475 11484.666992 198.109711 8619.303711 202.019836 13577.208008 202.067551 4050.945312 210.103806 4820.608887 220.030899 2994.304199 220.126221 6344.832031 220.624374 8324.31543 225.085999 11175.53125 225.120651 24648.822266 226.0681 7508.323242 226.10527 5502.280762 230.114227 3324.906738 237.103043 3153.312744 238.099884 10225.538086 243.071457 3607.399902 243.095276 50233.96875 243.13118 266655.8125 243.215012 3259.52417 243.287231 6198.407227 249.155975 12536.414062 256.144806 2707.925293 257.141113 8019.875488 261.114136 1984.263306 END IONS BEGIN IONS TITLE=CCMSLIB00016351093 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-8,11-13H,2-5,10H2,1H3,(H,14,15) INCHIAUX=AOJFUZVCSFAOJI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351093 SCANS=8066 55.28669 3432.601074 56.05051 3551.922119 56.558041 1764.123047 60.007591 1856.817017 61.279099 2170.793701 70.065857 13474.344727 70.603027 1914.001831 74.060707 14682.037109 80.696404 2363.936279 84.081352 964800.8125 85.065331 12323.209961 86.097137 6497.294434 90.977386 3785.626465 92.071091 70299.015625 92.549202 3236.596924 92.554047 3592.546631 94.065514 2780.267822 95.049606 4058.519043 96.081207 3650.144531 97.953056 2592.386719 98.096771 16300.566406 102.055428 3425.261963 102.091568 3613.437744 112.076279 17852.451172 113.060066 2799.233154 114.091568 18922.28125 122.060783 2069.143311 128.070496 16738.294922 130.086212 688295.5 135.43399 2134.57959 140.107117 6114.884766 141.102341 2400.881836 142.086136 123224.257812 144.10144 3640.229736 156.101776 8715.676758 158.117371 456965.65625 159.050125 2672.661377 161.055023 3270.260498 168.10173 9729.30957 175.143875 16889.134766 176.127975 42812.691406 180.074249 5346.45752 180.099075 2973.57666 185.128311 22770.152344 186.11232 93395.875 188.719208 2558.430908 199.228363 2929.490723 203.138718 232380.84375 204.122772 348712.8125 221.091217 18972.371094 221.149246 1223520.0 221.194 9019.222656 221.206238 3979.755615 229.251877 2216.895264 END IONS BEGIN IONS TITLE=CCMSLIB00016351094 PEPMASS=243.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C9H20N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-8,11-13H,2-5,10H2,1H3,(H,14,15) INCHIAUX=AOJFUZVCSFAOJI-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351094 SCANS=8067 54.91573 1600.717407 60.414829 2083.306152 70.06572 2140.965576 74.457848 1822.697876 82.352158 1674.772827 92.551567 4924.210938 111.055313 5126.172852 114.10202 2215.831787 124.037033 2820.597168 130.034775 3515.143555 130.097412 3682.485352 144.10112 2012.824219 152.068161 9360.664062 156.014084 2442.27124 167.60022 2662.118164 168.099136 2033.203247 174.02417 2674.155518 183.254486 2617.367432 184.108429 5932.933105 184.205643 2188.992432 191.097275 5601.132324 192.093475 11484.666992 198.109711 8619.303711 202.019836 13577.208008 202.067551 4050.945312 210.103806 4820.608887 220.030899 2994.304199 220.126221 6344.832031 220.624374 8324.31543 225.085999 11175.53125 225.120651 24648.822266 226.0681 7508.323242 226.10527 5502.280762 230.114227 3324.906738 237.103043 3153.312744 238.099884 10225.538086 243.071457 3607.399902 243.095276 50233.96875 243.13118 266655.8125 243.215012 3259.52417 243.287231 6198.407227 249.155975 12536.414062 256.144806 2707.925293 257.141113 8019.875488 261.114136 1984.263306 END IONS BEGIN IONS TITLE=CCMSLIB00016351095 PEPMASS=224.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)/t5?,6-/m0/s1 INCHIAUX=VMCVEBCOARKXAY-GDVGLLTNSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351095 SCANS=8068 50.317101 40268.167969 52.651291 37966.453125 56.022991 98929.21875 56.050331 432656.03125 57.03447 62573.40625 61.011509 163080.265625 70.065918 66905.578125 70.777061 43392.28125 73.011322 497081.96875 74.060753 4671914.5 74.06411 46214.230469 74.066887 83465.65625 75.027199 100123.453125 82.065628 116766.070312 82.997292 40746.828125 87.026871 84397.617188 88.03981 182167.140625 90.037712 1902798.75 92.071091 764863.8125 92.551826 104973.929688 99.026627 69525.460938 100.022011 329149.78125 100.075974 87373.453125 101.005768 64662.265625 101.042084 77484.625 102.037567 7381597.5 102.049278 59911.484375 102.055313 2445564.25 104.053383 143639.40625 112.076027 221609.234375 113.963814 67772.054688 114.037666 367839.03125 114.055153 896447.9375 116.053146 802087.875 116.070747 171767.09375 118.032387 460867.84375 118.068512 154334.609375 128.052826 730316.125 128.070618 119162.640625 129.037445 66430.34375 130.032211 1427458.0 130.086227 2066904.125 130.096054 91658.453125 132.047791 374590.21875 133.031815 132653.453125 134.063278 1573696.125 141.958191 81235.71875 144.036255 58840.84375 144.047607 2065929.25 146.063385 1295848.25 148.042648 141060.75 150.058411 401287.0 156.047867 442417.09375 158.063354 258890.640625 159.968124 86975.445312 162.058167 5881250.0 164.04512 337115.0 164.073792 55211460.0 164.102966 389070.90625 170.06311 106304.289062 174.058167 7280475.5 176.073685 231547.578125 188.073593 459926.0 190.106918 92331.757812 192.068588 726498.6875 206.08432 8229319.0 224.035599 82600.53125 224.049271 231233.46875 224.057846 182394.796875 224.094818 37590224.0 224.130966 251790.6875 224.140778 276423.59375 224.15332 99184.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016351096 PEPMASS=224.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)/t5?,6-/m0/s1 INCHIAUX=VMCVEBCOARKXAY-GDVGLLTNSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351096 SCANS=8069 53.628201 26917.162109 55.897381 27455.916016 56.023071 56628.09375 56.050369 248946.109375 57.03447 45333.566406 57.06765 27641.810547 57.316299 26130.802734 61.011478 96616.710938 66.296013 31153.302734 68.050362 43131.242188 70.489372 35183.46875 70.525398 28458.308594 73.01133 219056.6875 74.060783 2605525.5 74.064163 38949.117188 75.026932 91813.40625 76.820587 31546.681641 87.026573 46731.933594 88.039772 76553.960938 90.03772 1069764.5 92.071114 366473.09375 92.552177 54633.964844 98.162376 37337.40625 100.022102 172046.90625 101.042503 69077.59375 102.037621 4407151.0 102.042824 79139.640625 102.048477 70820.320312 102.055389 1364642.25 104.053253 68405.070312 112.076134 138076.9375 114.037453 262681.5625 114.055199 702442.375 116.053253 386053.5 116.070702 84472.046875 117.036743 36688.773438 118.03231 281462.0 118.068573 38357.601562 126.036903 42308.757812 128.032944 124086.335938 128.053116 386535.53125 128.06958 48925.292969 130.032135 768654.3125 130.086319 1080361.0 132.047592 224912.875 133.031784 82763.796875 134.063431 931819.5 144.047684 1337989.0 146.044312 58872.953125 146.063324 712726.4375 148.042587 67661.632812 150.058167 145587.5 156.048248 204176.40625 158.063339 160126.453125 160.058258 223599.125 162.058243 3427674.5 162.072418 62205.15625 164.044769 178485.96875 164.051208 236342.078125 164.073853 31773564.0 164.096222 133189.125 164.102768 209227.8125 170.062561 56605.699219 174.042175 67522.070312 174.058258 4071605.0 176.073364 113819.320312 178.122406 54807.429688 188.055695 197893.875 188.073669 284648.5 192.069046 462573.28125 206.06868 137476.4375 206.084396 5003920.0 224.048965 142372.75 224.058578 112748.6875 224.094879 22204074.0 224.140198 158175.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016351097 PEPMASS=224.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)/t5?,6-/m0/s1 INCHIAUX=VMCVEBCOARKXAY-GDVGLLTNSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351097 SCANS=8070 52.753231 12210.47168 56.022961 54479.886719 56.047722 16627.947266 56.050259 219270.640625 57.03458 41451.125 58.066101 13758.662109 60.043251 14427.694336 60.045841 23510.710938 60.27459 12324.376953 61.0084 62152.542969 61.011318 852763.0625 66.267723 12174.169922 68.050377 38757.675781 70.066017 36795.285156 72.045097 25139.619141 73.011627 20402.886719 74.024719 29802.972656 74.052208 32851.636719 74.060738 5921923.5 74.069328 35038.195312 74.990669 23262.460938 75.026962 127114.203125 75.19973 14049.162109 77.006233 23981.378906 77.614693 15422.699219 82.065552 42907.167969 84.04496 27375.912109 84.081337 54841.128906 85.028931 118247.046875 86.060654 135497.15625 87.022781 11947.833984 87.02684 671958.5625 87.032173 24093.378906 88.028816 36599.222656 88.039833 7056306.0 89.042557 67132.5625 89.230003 14116.666016 91.021782 15342.280273 92.071114 62132.121094 92.552032 63383.320312 94.065659 58675.183594 95.548988 15019.107422 100.075867 93451.492188 102.037903 14742.509766 102.055298 436553.59375 102.091797 64982.464844 104.046112 28221.173828 104.0532 826691.0 104.071152 29300.75 104.593727 15672.356445 105.000687 86739.585938 105.037117 208694.4375 112.075943 414200.15625 112.083603 22754.621094 114.043579 24586.298828 114.055153 1600785.0 114.692093 15198.313477 115.021729 17710.072266 116.053268 112854.460938 128.070541 238305.453125 130.049728 45256.96875 130.086243 6027438.0 132.06572 66763.765625 132.083618 16576.119141 132.993164 21400.839844 133.005112 50395.738281 133.010925 134787.96875 133.015167 135333.390625 133.031723 17945862.0 133.04863 63909.941406 133.05278 120337.007812 133.064682 30088.347656 134.063843 20310.669922 140.070343 621712.4375 142.068604 139775.0625 148.060135 23856.736328 148.096603 39538.605469 150.058075 285440.8125 158.063324 29762.380859 158.080963 665163.875 160.065201 17965.466797 160.068283 11470.621094 160.078827 655540.8125 162.044113 30351.298828 162.058136 1789715.625 164.073822 81821.8125 170.243942 18736.498047 171.74704 15388.041016 176.078049 25009.365234 176.091583 1006523.625 176.943375 30870.525391 178.012909 24146.748047 178.017868 19093.261719 178.029404 48269.820312 178.039108 47339.222656 178.047943 122655.632812 178.057114 337291.15625 178.063751 315290.9375 178.089447 43676208.0 178.115585 155079.390625 178.122116 295731.9375 178.131348 87161.890625 178.140366 52021.667969 178.150452 14783.683594 178.158371 45139.523438 179.247589 23671.232422 188.0737 835414.0625 206.084305 5748013.0 206.123978 25125.595703 224.010773 26282.714844 224.03595 63942.746094 224.04895 179938.28125 224.059525 133260.765625 224.094788 24655882.0 224.131424 134564.0625 224.14061 171406.546875 224.166367 38359.324219 224.191025 26744.246094 225.72934 20341.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016351098 PEPMASS=246.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H17NO4S/c1-5(7(10)11)9-6(8(12)13)3-4-14-2/h5-7,9-11H,3-4H2,1-2H3,(H,12,13)/t5?,6-/m0/s1 INCHIAUX=VMCVEBCOARKXAY-GDVGLLTNSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351098 SCANS=8071 61.517971 115449.265625 63.759762 24826.207031 63.762932 30166.705078 84.533493 22745.783203 92.55011 39557.496094 114.052788 246355.625 118.065086 63436.425781 127.01886 532971.0625 132.080765 90881.414062 144.08075 193956.671875 146.059891 1085178.5 155.013626 990630.6875 159.092072 176547.890625 170.059708 48519.433594 188.070404 4042429.25 198.073441 58443.953125 200.071259 80413.945312 205.096863 508899.96875 214.050598 53669.960938 228.066132 3627270.25 231.053421 31868.365234 245.966309 29192.080078 245.977844 36529.28125 246.008682 128800.515625 246.023819 316459.03125 246.035889 230620.796875 246.076721 48092940.0 246.118652 291040.125 246.129257 331304.75 246.144791 120634.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016351099 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=DIXNMWRWXQCDQQ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351099 SCANS=8072 50.948521 1519.913086 57.034191 1464.453491 59.24868 1735.008179 67.750389 1816.140869 70.065842 66914.523438 74.060654 3829.470947 91.054443 2022.171509 92.071114 24658.003906 92.552307 4459.083984 100.076019 2010.340576 102.055298 45567.550781 103.976311 2034.263184 107.048943 4774.578613 115.086258 2053.441162 116.07077 167790.296875 116.077721 2618.05542 116.082687 2936.112305 118.065002 2927.567383 120.072548 3979.555664 120.080933 67461.375 127.086578 4808.004883 128.070618 15046.006836 130.050278 10807.655273 131.049072 2912.457275 144.101852 72304.304688 145.059494 4154.364258 147.04364 6339.057617 148.060242 76056.546875 149.059082 2948.175293 150.091064 3140.56543 154.085724 2096.175049 159.08403 2148.184814 161.09201 20156.806641 161.104828 2780.942383 161.136261 7119.762695 162.076706 1785.944702 165.113022 1959.502441 166.085999 29582.824219 171.112503 16687.285156 172.09668 16297.366211 179.092941 8955.485352 188.090454 4778.161621 189.086594 8345.250977 189.123169 90422.648438 190.071732 3219.520752 190.107208 74827.835938 190.121704 1424.711792 199.389038 1998.551514 207.097748 42236.300781 207.133484 90833.359375 207.193375 9747.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016351100 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=DIXNMWRWXQCDQQ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351100 SCANS=8073 55.69846 7622.615234 69.895401 7600.134766 70.065849 1025731.9375 74.060677 67507.53125 75.495522 7220.142578 92.071114 464402.4375 92.549667 14463.514648 92.554741 8956.599609 92.886627 6705.342285 99.092117 8317.107422 100.076241 34360.363281 102.055298 140784.609375 107.049507 7119.874512 115.086792 42335.300781 116.070778 2780924.0 116.087753 16113.644531 118.064903 7028.878906 120.080994 45286.507812 124.477188 7543.229004 126.091217 17100.605469 127.086693 89091.78125 128.070587 370268.34375 130.050125 8214.15625 141.102005 30028.474609 142.086472 24291.208984 144.101791 1388724.75 145.059937 14493.823242 148.060242 183497.078125 153.101807 20915.148438 154.086578 12672.490234 161.091797 50649.386719 162.111984 9651.25293 162.125336 8297.963867 166.085739 23095.005859 171.101257 7966.02002 171.11264 286823.28125 171.127335 15643.728516 172.081497 15217.162109 172.096588 353681.875 189.086975 25272.244141 189.123138 1645951.25 190.071106 16131.821289 190.107132 1519249.125 207.096558 81427.445312 207.133682 1434660.375 207.165527 17259.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016351101 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=DIXNMWRWXQCDQQ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351101 SCANS=8074 60.045132 1736.145752 70.065849 66016.390625 70.07148 2000.554077 71.326897 1664.795898 74.060547 5198.296387 92.071098 32055.728516 92.550217 3114.87793 100.075882 2585.948242 102.048447 2444.391357 102.055328 71899.992188 107.049568 2742.489746 115.086411 3255.580078 116.070801 170345.28125 116.077682 2281.147217 118.06514 4255.246582 120.072617 4191.404297 120.080887 70283.742188 127.086594 4426.095215 128.070587 17698.933594 130.049683 12226.326172 130.224457 2008.519897 130.235138 2187.0625 136.044266 1759.052246 144.083191 1858.795776 144.090347 2581.963867 144.101807 78552.375 145.060547 6301.312012 147.043884 4330.289062 148.060242 131843.25 149.060089 3315.435059 150.090927 6030.344238 153.100967 2333.264893 159.083725 1956.421143 161.080093 2584.472168 161.092056 35368.105469 161.136292 8649.669922 166.08606 24120.03125 171.112427 16205.678711 172.096542 17354.449219 176.800003 1943.681396 179.09198 4692.857422 188.090302 3061.825439 189.088638 9716.755859 189.123184 99880.351562 190.070816 9404.304688 190.107269 89491.453125 207.097595 66822.914062 207.133575 92910.992188 207.19252 6315.487305 END IONS BEGIN IONS TITLE=CCMSLIB00016351102 PEPMASS=229.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCN)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-6(8(13)14)3-2-4-9/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=DIXNMWRWXQCDQQ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351102 SCANS=8075 69.776527 2030.87793 76.623016 2064.202393 77.05938 2005.480347 80.98172 2015.476807 83.995903 2319.168457 90.977142 63801.703125 90.98243 2895.381104 92.549797 4595.961914 92.555031 3019.835205 92.9814 31777.208984 93.876022 2643.049316 95.06002 3562.611816 112.087151 2423.493896 114.052788 55328.320312 114.128212 2539.047852 120.0028 3454.943115 124.931358 2452.599365 138.016434 27167.3125 138.052368 419227.625 139.105896 3758.806885 140.068054 43698.382812 144.10112 2501.141357 158.96347 5382.024414 160.96904 11498.821289 166.084778 4038.873291 170.042267 56817.65625 183.095535 3870.957275 184.058701 4931.657227 184.094116 4824.505371 184.108978 17237.365234 193.094543 12815.874023 194.07872 53682.359375 211.074234 11208.90918 211.085541 8717.807617 211.104935 263063.34375 212.058701 12769.421875 212.088928 172389.25 229.045944 8209.49707 229.057953 13372.425781 229.081558 265002.0 229.115463 1459301.5 229.206024 4743.020508 229.273865 8134.293945 230.116028 9073.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016351103 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=QJEDXXBYTZCAQJ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351103 SCANS=8076 50.948521 1519.913086 57.034191 1464.453491 59.24868 1735.008179 67.750389 1816.140869 70.065842 66914.523438 74.060654 3829.470947 91.054443 2022.171509 92.071114 24658.003906 92.552307 4459.083984 100.076019 2010.340576 102.055298 45567.550781 103.976311 2034.263184 107.048943 4774.578613 115.086258 2053.441162 116.07077 167790.296875 116.077721 2618.05542 116.082687 2936.112305 118.065002 2927.567383 120.072548 3979.555664 120.080933 67461.375 127.086578 4808.004883 128.070618 15046.006836 130.050278 10807.655273 131.049072 2912.457275 144.101852 72304.304688 145.059494 4154.364258 147.04364 6339.057617 148.060242 76056.546875 149.059082 2948.175293 150.091064 3140.56543 154.085724 2096.175049 159.08403 2148.184814 161.09201 20156.806641 161.104828 2780.942383 161.136261 7119.762695 162.076706 1785.944702 165.113022 1959.502441 166.085999 29582.824219 171.112503 16687.285156 172.09668 16297.366211 179.092941 8955.485352 188.090454 4778.161621 189.086594 8345.250977 189.123169 90422.648438 190.071732 3219.520752 190.107208 74827.835938 190.121704 1424.711792 199.389038 1998.551514 207.097748 42236.300781 207.133484 90833.359375 207.193375 9747.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016351104 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=QJEDXXBYTZCAQJ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351104 SCANS=8077 55.69846 7622.615234 69.895401 7600.134766 70.065849 1025731.9375 74.060677 67507.53125 75.495522 7220.142578 92.071114 464402.4375 92.549667 14463.514648 92.554741 8956.599609 92.886627 6705.342285 99.092117 8317.107422 100.076241 34360.363281 102.055298 140784.609375 107.049507 7119.874512 115.086792 42335.300781 116.070778 2780924.0 116.087753 16113.644531 118.064903 7028.878906 120.080994 45286.507812 124.477188 7543.229004 126.091217 17100.605469 127.086693 89091.78125 128.070587 370268.34375 130.050125 8214.15625 141.102005 30028.474609 142.086472 24291.208984 144.101791 1388724.75 145.059937 14493.823242 148.060242 183497.078125 153.101807 20915.148438 154.086578 12672.490234 161.091797 50649.386719 162.111984 9651.25293 162.125336 8297.963867 166.085739 23095.005859 171.101257 7966.02002 171.11264 286823.28125 171.127335 15643.728516 172.081497 15217.162109 172.096588 353681.875 189.086975 25272.244141 189.123138 1645951.25 190.071106 16131.821289 190.107132 1519249.125 207.096558 81427.445312 207.133682 1434660.375 207.165527 17259.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016351105 PEPMASS=207.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=QJEDXXBYTZCAQJ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351105 SCANS=8078 60.045132 1736.145752 70.065849 66016.390625 70.07148 2000.554077 71.326897 1664.795898 74.060547 5198.296387 92.071098 32055.728516 92.550217 3114.87793 100.075882 2585.948242 102.048447 2444.391357 102.055328 71899.992188 107.049568 2742.489746 115.086411 3255.580078 116.070801 170345.28125 116.077682 2281.147217 118.06514 4255.246582 120.072617 4191.404297 120.080887 70283.742188 127.086594 4426.095215 128.070587 17698.933594 130.049683 12226.326172 130.224457 2008.519897 130.235138 2187.0625 136.044266 1759.052246 144.083191 1858.795776 144.090347 2581.963867 144.101807 78552.375 145.060547 6301.312012 147.043884 4330.289062 148.060242 131843.25 149.060089 3315.435059 150.090927 6030.344238 153.100967 2333.264893 159.083725 1956.421143 161.080093 2584.472168 161.092056 35368.105469 161.136292 8649.669922 166.08606 24120.03125 171.112427 16205.678711 172.096542 17354.449219 176.800003 1943.681396 179.09198 4692.857422 188.090302 3061.825439 189.088638 9716.755859 189.123184 99880.351562 190.070816 9404.304688 190.107269 89491.453125 207.097595 66822.914062 207.133575 92910.992188 207.19252 6315.487305 END IONS BEGIN IONS TITLE=CCMSLIB00016351106 PEPMASS=229.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dihydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCC(N)C(=O)O)C(O)O INCHI=InChI=1S/C8H18N2O4/c1-5(7(11)12)10-4-2-3-6(9)8(13)14/h5-7,10-12H,2-4,9H2,1H3,(H,13,14) INCHIAUX=QJEDXXBYTZCAQJ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351106 SCANS=8079 69.776527 2030.87793 76.623016 2064.202393 77.05938 2005.480347 80.98172 2015.476807 83.995903 2319.168457 90.977142 63801.703125 90.98243 2895.381104 92.549797 4595.961914 92.555031 3019.835205 92.9814 31777.208984 93.876022 2643.049316 95.06002 3562.611816 112.087151 2423.493896 114.052788 55328.320312 114.128212 2539.047852 120.0028 3454.943115 124.931358 2452.599365 138.016434 27167.3125 138.052368 419227.625 139.105896 3758.806885 140.068054 43698.382812 144.10112 2501.141357 158.96347 5382.024414 160.96904 11498.821289 166.084778 4038.873291 170.042267 56817.65625 183.095535 3870.957275 184.058701 4931.657227 184.094116 4824.505371 184.108978 17237.365234 193.094543 12815.874023 194.07872 53682.359375 211.074234 11208.90918 211.085541 8717.807617 211.104935 263063.34375 212.058701 12769.421875 212.088928 172389.25 229.045944 8209.49707 229.057953 13372.425781 229.081558 265002.0 229.115463 1459301.5 229.206024 4743.020508 229.273865 8134.293945 230.116028 9073.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016351107 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10-11,13-15H,7H2,1H3,(H,16,17) INCHIAUX=RYPCKPHKYSRKCE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351107 SCANS=8080 57.86874 27034.564453 74.060753 1962559.625 74.064217 27957.265625 77.039284 39853.238281 86.941589 37902.132812 91.054626 194140.953125 92.071037 120878.914062 92.548553 77872.84375 92.554581 78656.640625 100.645958 33649.59375 102.055237 73247.773438 103.054527 224421.453125 104.070938 43340.726562 105.070099 549071.375 107.049583 177800.03125 112.720612 36570.054688 117.069893 40696.335938 119.073051 161415.484375 120.080902 2415754.0 129.069504 182666.46875 130.06488 273074.625 131.049149 441357.78125 131.085236 189585.15625 132.060104 49740.4375 132.08075 8042898.0 133.064667 41604.292969 134.096344 264822.0 141.069321 40893.195312 143.072678 92377.679688 146.096375 432843.09375 148.060623 46591.160156 148.112411 212185.875 149.05954 151677.265625 150.091354 377955.40625 158.09639 580498.125 166.085953 174889.484375 174.09108 45551.3125 176.106873 888766.8125 178.074112 61269.722656 178.086044 2452500.75 178.102051 82097.046875 192.102249 109641.710938 194.080688 238905.234375 194.088013 196609.859375 194.117416 34901712.0 194.146973 196280.703125 194.154327 275816.0625 204.101517 442626.1875 222.112198 3742577.25 222.135162 49534.496094 240.072296 97105.21875 240.122665 16692757.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351108 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10-11,13-15H,7H2,1H3,(H,16,17) INCHIAUX=RYPCKPHKYSRKCE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351108 SCANS=8081 56.05035 28113.740234 64.632027 8504.117188 74.024384 14162.603516 74.060738 266187.875 91.054764 3891482.25 91.066383 24757.513672 92.070976 21382.679688 92.552353 34740.511719 102.055344 719012.875 102.062576 12714.155273 103.054497 43408.515625 104.05349 45207.972656 105.070267 93824.414062 107.049301 24993.974609 119.073158 17128.892578 120.080994 291449.4375 129.069916 19808.953125 130.064987 31746.425781 131.049072 76869.726562 131.084793 16619.289062 132.08078 1140102.875 132.088776 14675.290039 132.091537 12748.925781 133.031738 191216.75 134.095642 43522.882812 135.235962 9583.360352 139.057663 13370.560547 146.096252 93796.289062 148.112045 29134.859375 149.059784 18043.816406 150.091248 36599.417969 158.096237 80240.875 166.086136 21219.001953 176.106812 184628.828125 178.08609 392387.25 178.101456 15607.848633 178.168396 8439.226562 190.138443 9134.348633 192.101578 34023.867188 194.040802 9262.223633 194.102661 214071.390625 194.117386 5164697.0 194.153931 43338.71875 204.101547 63654.265625 222.112198 610947.5625 222.128815 6623.342285 223.078766 13170.332031 240.103653 1073173.75 240.122589 2264714.0 240.16098 19337.244141 240.17218 36745.371094 240.230637 9447.775391 248.82962 11031.998047 END IONS BEGIN IONS TITLE=CCMSLIB00016351109 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccccc1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO4/c1-8(11(14)15)13-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10-11,13-15H,7H2,1H3,(H,16,17) INCHIAUX=RYPCKPHKYSRKCE-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351109 SCANS=8082 65.524773 19290.363281 71.982773 34309.851562 78.295097 3709.749756 85.018997 46581.632812 90.971779 5728.087402 90.977119 86688.703125 92.548523 3667.825684 92.553947 4583.344238 98.034477 4608.568848 114.052773 185127.1875 114.060944 8001.20166 127.680702 3785.463379 143.046417 11126.435547 158.963379 20382.478516 207.957535 25200.628906 216.099167 23767.273438 225.27533 4131.625977 244.09407 610686.25 262.04599 56406.820312 262.104645 8863308.0 262.162689 52921.0 262.179871 26947.71875 262.213348 5467.961914 262.226776 6635.611816 262.247162 4824.23584 END IONS BEGIN IONS TITLE=CCMSLIB00016351110 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h5-7,10-11H,2-4H2,1H3,(H,12,13) INCHIAUX=ZGTITRQQSSMMIY-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351110 SCANS=8083 58.8587 88748.546875 68.050346 106575.460938 70.065781 2545190.5 81.989502 129722.0625 92.552437 222485.578125 96.081238 274723.46875 98.097099 182094.21875 100.076088 3793210.25 100.082367 229341.765625 110.434601 109155.226562 114.09182 309439.78125 116.070923 1125992.25 126.091301 1288365.75 128.070663 34314232.0 142.086288 1693672.5 144.078217 947998.625 144.082932 660475.4375 144.101852 116589952.0 144.120605 607245.875 144.125381 774750.375 144.132324 291917.5625 144.145584 174278.390625 154.086212 1879655.375 168.516876 107098.25 172.096619 27570562.0 190.071365 919275.125 190.078659 649040.0625 190.107239 117746912.0 190.135635 757962.25 190.142868 857151.0625 190.153061 282588.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351111 PEPMASS=212.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(7(10)11)9-4-2-3-6(9)8(12)13/h5-7,10-11H,2-4H2,1H3,(H,12,13) INCHIAUX=ZGTITRQQSSMMIY-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351111 SCANS=8084 53.02142 171883.15625 70.638397 60363.109375 75.694611 59358.128906 77.601677 62971.257812 84.156738 77683.53125 92.549622 197663.96875 99.776573 66779.359375 102.430267 73505.78125 112.11084 72441.234375 136.073395 157980.703125 144.10202 351405.875 166.047211 79725.976562 166.070541 119677.023438 166.083588 704505.5 166.134033 86062.320312 182.513428 75603.53125 194.078659 16954178.0 197.577591 75297.390625 212.047394 580162.0625 212.089081 79854440.0 212.122849 283322.96875 212.131821 579822.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016351112 PEPMASS=194.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-3(6(10)11)8-5(4(2)9)7(12)13/h3-6,8-11H,1-2H3,(H,12,13) INCHIAUX=QEAGXMOYABBCCL-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351112 SCANS=8085 54.34919 16749.375 56.050369 84959.382812 56.052799 17482.535156 58.06604 38433.890625 60.133869 18189.074219 68.050278 34586.675781 70.06601 30777.009766 74.06073 316584.21875 82.065697 80550.609375 84.081497 32097.621094 86.060631 1113313.25 88.039848 318636.625 92.551567 56238.304688 100.07605 179946.078125 102.055359 633281.8125 102.06076 13112.448242 104.064453 26822.234375 104.070969 270165.4375 112.07621 127452.460938 114.055077 160953.390625 114.735603 19328.638672 120.06575 92100.835938 123.26371 19597.90625 130.086288 4083468.25 132.055267 50009.539062 132.065506 1981415.75 140.069885 29600.755859 148.096695 5221610.5 148.110168 56555.179688 150.076355 52374.105469 158.067734 23027.820312 158.081131 1018230.5 158.09462 32619.601562 176.091629 3683424.25 194.041687 19366.876953 194.102234 5580788.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351113 PEPMASS=216.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C7H15NO5/c1-3(6(10)11)8-5(4(2)9)7(12)13/h3-6,8-11H,1-2H3,(H,12,13) INCHIAUX=QEAGXMOYABBCCL-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351113 SCANS=8086 71.0588 21578.449219 71.982773 47849.269531 73.320534 18369.578125 85.01886 61254.75 89.445679 17991.818359 92.553749 48772.105469 107.259087 20121.732422 123.650627 24513.941406 154.047256 181844.0 154.083832 59212.734375 170.078659 58819.253906 172.057846 4613707.5 180.062592 27916.896484 198.054382 48240.136719 198.073471 1463078.5 202.520737 22882.052734 202.547424 24916.322266 216.084061 10254782.0 216.12648 54778.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016351114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(O)O INCHI=InChI=1S/C14H18N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,15-18H,6H2,1H3,(H,19,20) INCHIAUX=HSQVHAXCSMOFJZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351114 SCANS=8087 57.034382 77524.75 60.069309 48670.339844 64.636879 44491.691406 74.060867 381860.4375 75.275124 61063.128906 91.055237 65483.222656 92.071114 1631906.5 92.550949 182151.125 102.055328 6940185.5 102.062462 107387.804688 115.054649 63606.128906 117.057549 64121.449219 117.070137 68252.28125 118.0653 1286993.125 130.050079 192772.78125 130.065094 290748.3125 132.080765 17108990.0 142.065247 226759.375 143.072815 145045.796875 144.044144 132406.203125 144.080704 3620350.25 146.059921 18479792.0 148.060287 12831914.0 148.084625 89622.242188 158.084824 121261.609375 160.075607 249386.8125 170.060028 1110432.125 174.090607 94754.179688 188.035385 452140.09375 188.042709 389549.6875 188.07045 58956020.0 188.098923 272341.375 188.105484 452085.0 188.115982 132833.625 195.817276 61081.734375 233.128159 3732416.5 261.122955 539955.8125 279.133575 17584350.0 279.196472 108411.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016351115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(O)O INCHI=InChI=1S/C14H18N2O4/c1-8(13(17)18)16-12(14(19)20)6-9-7-15-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,15-18H,6H2,1H3,(H,19,20) INCHIAUX=HSQVHAXCSMOFJZ-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351115 SCANS=8088 54.149189 10268.445312 56.803661 10218.820312 75.27729 35777.703125 86.853607 12258.370117 92.551613 32327.519531 96.042397 14184.767578 97.230408 17899.703125 98.034248 23052.205078 114.052773 325295.03125 115.082207 13239.870117 126.052582 513099.84375 140.031433 33170.898438 153.038818 23786.03125 166.062317 22280.742188 170.012146 40649.066406 170.042221 6443247.0 170.081238 21932.996094 176.065125 65470.191406 182.05751 2607371.0 194.872955 13891.696289 200.069168 17803.878906 210.052307 2503758.25 223.082367 13807.988281 253.093399 26954.832031 255.109421 56899.710938 257.126434 25298.474609 281.089447 13951.394531 283.105011 1110709.5 301.004425 24698.550781 301.043671 124136.085938 301.05838 83445.078125 301.115479 17570504.0 301.171265 102530.9375 301.186493 107367.75 301.20755 40470.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016351116 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10-11,13-16H,6H2,1H3,(H,17,18) INCHIAUX=IZDQKEWQYSDDCN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351116 SCANS=8089 52.527431 82090.867188 56.219059 34383.429688 57.437401 33015.027344 59.02449 43380.332031 60.984791 37590.511719 71.347542 36444.101562 74.060753 2029753.375 74.064919 102873.359375 84.108589 42441.550781 87.559486 38427.796875 88.471443 35398.503906 91.054893 169990.46875 92.065239 96414.398438 92.071129 2146589.5 92.547737 81797.375 92.553833 104205.8125 95.049347 126170.609375 102.055183 53683.917969 104.070663 54001.03125 107.049271 372867.40625 119.049248 1267310.875 121.064827 887918.0625 123.035004 93431.0 123.044151 2946771.0 123.053497 70657.390625 132.065735 79923.25 134.058762 54389.0 135.067825 1113151.125 136.075592 1162588.375 137.05954 74399.296875 139.562195 49267.253906 145.064774 234699.28125 146.060272 233003.296875 147.043915 2091884.0 147.061768 55980.816406 147.080353 124475.117188 148.075516 5750951.0 150.091217 96910.617188 159.067886 66708.898438 161.963821 43121.667969 162.090988 240688.71875 165.054428 4984890.5 165.316193 40857.957031 166.086121 171652.1875 174.091309 433826.59375 178.084991 47103.121094 182.081192 48016.015625 192.101776 653679.625 192.11795 75955.757812 194.062988 87933.539062 194.080994 1709967.75 209.859055 44198.320312 210.047134 59771.527344 210.070663 225157.46875 210.079498 141651.890625 210.112198 32901406.0 210.154068 216714.015625 210.164856 75422.828125 220.096008 259642.328125 238.082001 77607.375 238.107056 3247165.25 238.132462 86081.101562 254.618393 47158.015625 256.062286 133405.0625 256.117523 18673880.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351117 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10-11,13-16H,6H2,1H3,(H,17,18) INCHIAUX=IZDQKEWQYSDDCN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1114 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351117 SCANS=8090 53.567322 2412.47168 74.060783 66835.140625 91.054787 17167.464844 92.071114 69632.273438 92.551048 3536.494873 95.049667 5500.34375 105.070061 4245.821289 107.04921 12415.477539 119.049232 38926.023438 121.064919 35784.734375 121.07299 4116.149414 123.044113 89360.054688 129.070679 6911.382812 131.0495 3028.986572 134.059845 3373.050537 135.067841 26539.685547 136.075623 39538.035156 145.064728 5271.499023 146.060364 7244.327148 147.0439 66371.15625 147.080383 7885.030762 148.063293 5115.32959 148.075546 196465.96875 148.087494 6049.129883 150.090927 4451.812988 156.063263 6511.105957 156.080612 2940.159668 157.065659 3481.165039 162.092026 12020.118164 164.106613 13077.513672 165.054474 170117.390625 165.074982 3474.157715 166.086121 4010.792725 172.057877 4902.405762 174.01387 3131.480713 174.091293 17420.4375 192.102203 71757.625 192.393494 2059.781738 194.081085 54620.277344 202.721191 2427.120117 210.070541 7911.457031 210.080032 3674.536621 210.112244 1062249.75 210.153702 6442.108887 210.221283 3006.483154 215.070923 13366.625 215.120361 6989.601074 216.08313 3411.353027 217.087494 35758.414062 220.088425 41175.472656 228.138992 5436.248535 238.10701 138309.546875 254.683929 2215.725342 256.117371 657449.8125 256.223816 11511.138672 256.262817 4686.680664 256.299805 40991.851562 269.522217 2487.842773 END IONS BEGIN IONS TITLE=CCMSLIB00016351118 PEPMASS=278.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(O)O INCHI=InChI=1S/C12H17NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10-11,13-16H,6H2,1H3,(H,17,18) INCHIAUX=IZDQKEWQYSDDCN-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351118 SCANS=8091 57.944099 31171.332031 63.985008 27800.939453 64.160156 30705.9375 69.523453 59357.140625 88.393959 38956.347656 92.550781 71476.601562 99.575256 37518.714844 110.576653 28463.255859 114.045219 66327.21875 114.052788 970021.3125 114.060654 52425.378906 148.995224 33600.871094 152.102707 32056.419922 159.04155 52318.960938 232.094696 62132.519531 260.088989 1833358.375 278.018829 64634.121094 278.036407 231933.484375 278.048859 179046.171875 278.099487 31221068.0 278.149109 147947.984375 278.162872 210934.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351119 PEPMASS=192.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H17NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-7,9-11H,1-3H3,(H,12,13) INCHIAUX=ZXJMYIXWQJTYAD-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351119 SCANS=8092 55.055168 447182.53125 56.86887 210567.296875 57.034409 286905.59375 57.070789 285273.5625 66.29583 201261.8125 66.863922 166302.734375 68.977127 197473.625 72.081497 4510042.0 73.771523 166983.625 74.060768 4409827.5 82.065971 231433.015625 82.201828 206276.078125 84.081383 10054683.0 84.085487 154155.15625 86.097153 613097.6875 92.550697 548416.3125 98.097023 1287598.375 100.112358 442594.65625 102.091713 7287505.0 102.098633 278749.78125 110.096931 1344907.0 118.086411 614597.8125 128.10704 6877120.5 130.086258 20646388.0 144.101776 369737.03125 146.093475 1505339.875 146.117462 233237488.0 146.136108 1197570.0 146.141663 1565965.375 156.102051 2435165.0 164.073349 304644.09375 174.057953 228784.1875 174.11232 20749064.0 192.122818 73462296.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351120 PEPMASS=214.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Dihydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(C)C(O)O)C(=O)O INCHI=InChI=1S/C8H17NO4/c1-4(2)6(8(12)13)9-5(3)7(10)11/h4-7,9-11H,1-3H3,(H,12,13) INCHIAUX=ZXJMYIXWQJTYAD-UHFFFAOYSA-N PUBMED=Dihydroxyacetone_Amine_batch1_P1_F6.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351120 SCANS=8093 53.525242 118567.875 55.347481 35496.546875 56.283871 38851.421875 57.870338 39202.457031 61.48975 40600.902344 73.765373 35376.480469 74.52903 37373.507812 92.552292 182049.5 114.052727 1051349.375 114.060669 49591.839844 137.820801 42671.953125 142.21286 48431.863281 168.099564 120805.796875 183.176544 42370.535156 196.076065 51483.476562 196.09436 1840840.5 214.014282 57568.3125 214.049988 526325.1875 214.061066 340264.65625 214.070602 266851.84375 214.104706 50809224.0 214.138702 293115.90625 214.147507 369925.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351121 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C)C(=O)O)cc1 INCHI=InChI=1S/C11H15NO3/c1-8(11(13)14)12-7-9-3-5-10(15-2)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,13,14) INCHIAUX=DVWKAPURRINTQG-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351121 SCANS=8094 51.023911 12526.544922 52.031639 8156.599609 70.933571 6389.22168 77.039177 13300.755859 77.439713 7832.575195 77.444252 7897.745605 78.046806 49549.878906 90.046669 11896.448242 91.05452 44124.527344 92.547363 12938.941406 92.553329 29236.419922 95.049507 33924.652344 96.441383 8282.442383 106.041588 18121.3125 120.929337 10649.561523 121.015984 9954.873047 121.02652 26241.240234 121.036278 26570.148438 121.046509 129963.976562 121.050858 72520.5625 121.064911 18871928.0 121.082947 123482.070312 121.088562 45597.277344 121.09874 16725.875 121.105988 8783.473633 121.107674 8639.618164 122.069008 9380.770508 135.080719 12641.674805 151.847855 7841.481934 154.175034 8199.584961 194.154434 10763.516602 214.789673 8985.563477 END IONS BEGIN IONS TITLE=CCMSLIB00016351122 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C)C(=O)O)cc1 INCHI=InChI=1S/C11H15NO3/c1-8(11(13)14)12-7-9-3-5-10(15-2)6-4-9/h3-6,8,12H,7H2,1-2H3,(H,13,14) INCHIAUX=DVWKAPURRINTQG-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351122 SCANS=8095 50.01619 9387.629883 51.021931 4405.697266 51.024059 16418.648438 52.029388 7158.750977 52.031799 21764.798828 53.00325 3308.563965 57.52422 3281.620361 59.26524 2817.438477 60.58493 3016.959961 60.5938 3538.911865 63.023781 8158.425293 65.039108 3739.327393 75.320374 3845.723877 77.038986 23704.025391 78.046921 77663.140625 89.038406 9926.923828 90.04686 11821.526367 91.054581 79974.28125 92.548401 6498.152832 92.553848 5092.731445 93.069702 5123.393066 95.049477 46680.914062 103.054611 6385.693848 105.04464 11238.516602 105.06942 6264.552734 106.041733 26224.091797 120.419792 18261.654297 120.429367 15204.509766 121.010422 7410.146484 121.020653 10298.779297 121.030746 33898.636719 121.041206 66451.070312 121.046516 159972.234375 121.050667 123282.703125 121.064873 27789138.0 121.08313 181406.609375 121.088364 60170.089844 121.093628 36992.539062 121.104263 32051.65625 121.114349 8056.069336 121.124283 7528.634277 121.237556 6906.878418 121.705437 13007.69043 121.715202 17282.304688 123.080658 6841.76416 135.071808 3045.097168 135.08046 108370.523438 165.054031 7737.72998 166.122009 7335.929199 194.154587 13607.950195 210.112366 7323.224121 END IONS BEGIN IONS TITLE=CCMSLIB00016351123 PEPMASS=295.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N4O3/c1-21-11-6-4-10(5-7-11)9-18-14(16)17-8-2-3-12(15)13(19)20/h4-7,12H,2-3,8-9,15H2,1H3,(H,19,20)(H3,16,17,18) INCHIAUX=GWVKFHCESCCBSG-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351123 SCANS=8096 52.031818 434052.25 55.28447 377558.375 60.05645 6500934.0 67.569733 420035.25 70.065826 4739071.5 71.430618 496485.15625 72.081383 644429.5 73.792824 512747.75 78.047157 1896482.125 87.079552 701590.1875 89.038963 755079.5625 91.054459 829465.25 92.550003 1737966.75 92.555107 536182.25 93.765602 474606.4375 95.342957 449486.75 97.729843 488577.78125 112.08709 6292318.5 114.102783 3725638.25 115.086639 1894767.875 116.070877 7494079.0 121.046623 4422582.5 121.050842 2881199.25 121.064903 669282752.0 121.082962 4308466.0 121.088547 2005633.125 121.098557 900439.625 130.097458 6334032.0 133.097031 4369670.5 154.285538 505082.6875 158.09227 18179892.0 158.105408 838720.6875 174.11113 6553068.5 180.112732 5112508.0 192.138535 1158369.75 219.16011 732282.6875 236.127869 5813546.0 249.171249 1635510.5 250.154709 6375373.5 251.18573 3106754.5 258.866211 483374.15625 277.165344 7764031.5 277.192902 667190.9375 278.148651 2978535.0 295.106659 1754584.625 295.122589 1093106.375 295.175964 273400896.0 295.244141 1765644.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351124 PEPMASS=317.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(=N)NCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N4O3/c1-21-11-6-4-10(5-7-11)9-18-14(16)17-8-2-3-12(15)13(19)20/h4-7,12H,2-3,8-9,15H2,1H3,(H,19,20)(H3,16,17,18) INCHIAUX=GWVKFHCESCCBSG-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351124 SCANS=8097 59.734921 24016.660156 60.603939 25146.134766 69.086647 26076.177734 73.685692 29880.228516 81.455177 28930.056641 92.047737 232068.140625 92.55204 147243.609375 100.515907 26922.716797 106.72361 30475.994141 108.053253 30536.824219 121.064873 15009232.0 121.082787 109983.117188 121.176613 28421.828125 134.069107 62964.339844 135.052536 56693.980469 136.036728 930349.0625 137.068344 803713.8125 138.052399 611706.75 150.052521 46633.050781 152.079666 75037.703125 155.078766 50795.949219 162.063553 4515688.5 162.077667 77370.890625 163.047394 98532.398438 178.057999 104211.804688 178.082626 430780.71875 179.089935 473813.125 180.074066 3726108.5 182.093552 71241.96875 185.067978 87608.953125 195.086151 73116.125 196.092575 114604.398438 199.120148 115099.976562 200.10408 39898.664062 202.095673 186688.65625 212.104111 134927.09375 226.083069 83719.007812 230.114975 245030.21875 239.114456 49273.070312 240.09967 99271.226562 241.141846 429252.53125 241.884033 34601.40625 249.033981 28539.466797 249.060608 1552952.0 249.086685 56160.644531 257.125519 6942266.5 258.10965 5754423.5 273.168701 34053.183594 275.136017 136462.359375 276.084015 189677.171875 282.121033 93994.617188 285.130646 49397.8125 299.147369 8065999.5 299.173187 147648.671875 300.131439 691574.625 317.157837 8706858.0 317.23407 66466.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016351125 PEPMASS=295.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N4O3/c1-21-11-6-4-10(5-7-11)9-18-12(13(19)20)3-2-8-17-14(15)16/h4-7,12,18H,2-3,8-9H2,1H3,(H,19,20)(H4,15,16,17) INCHIAUX=IVVRPDVERGIOGW-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351125 SCANS=8098 52.031818 434052.25 55.28447 377558.375 60.05645 6500934.0 67.569733 420035.25 70.065826 4739071.5 71.430618 496485.15625 72.081383 644429.5 73.792824 512747.75 78.047157 1896482.125 87.079552 701590.1875 89.038963 755079.5625 91.054459 829465.25 92.550003 1737966.75 92.555107 536182.25 93.765602 474606.4375 95.342957 449486.75 97.729843 488577.78125 112.08709 6292318.5 114.102783 3725638.25 115.086639 1894767.875 116.070877 7494079.0 121.046623 4422582.5 121.050842 2881199.25 121.064903 669282752.0 121.082962 4308466.0 121.088547 2005633.125 121.098557 900439.625 130.097458 6334032.0 133.097031 4369670.5 154.285538 505082.6875 158.09227 18179892.0 158.105408 838720.6875 174.11113 6553068.5 180.112732 5112508.0 192.138535 1158369.75 219.16011 732282.6875 236.127869 5813546.0 249.171249 1635510.5 250.154709 6375373.5 251.18573 3106754.5 258.866211 483374.15625 277.165344 7764031.5 277.192902 667190.9375 278.148651 2978535.0 295.106659 1754584.625 295.122589 1093106.375 295.175964 273400896.0 295.244141 1765644.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351126 PEPMASS=317.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N4O3/c1-21-11-6-4-10(5-7-11)9-18-12(13(19)20)3-2-8-17-14(15)16/h4-7,12,18H,2-3,8-9H2,1H3,(H,19,20)(H4,15,16,17) INCHIAUX=IVVRPDVERGIOGW-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351126 SCANS=8099 59.734921 24016.660156 60.603939 25146.134766 69.086647 26076.177734 73.685692 29880.228516 81.455177 28930.056641 92.047737 232068.140625 92.55204 147243.609375 100.515907 26922.716797 106.72361 30475.994141 108.053253 30536.824219 121.064873 15009232.0 121.082787 109983.117188 121.176613 28421.828125 134.069107 62964.339844 135.052536 56693.980469 136.036728 930349.0625 137.068344 803713.8125 138.052399 611706.75 150.052521 46633.050781 152.079666 75037.703125 155.078766 50795.949219 162.063553 4515688.5 162.077667 77370.890625 163.047394 98532.398438 178.057999 104211.804688 178.082626 430780.71875 179.089935 473813.125 180.074066 3726108.5 182.093552 71241.96875 185.067978 87608.953125 195.086151 73116.125 196.092575 114604.398438 199.120148 115099.976562 200.10408 39898.664062 202.095673 186688.65625 212.104111 134927.09375 226.083069 83719.007812 230.114975 245030.21875 239.114456 49273.070312 240.09967 99271.226562 241.141846 429252.53125 241.884033 34601.40625 249.033981 28539.466797 249.060608 1552952.0 249.086685 56160.644531 257.125519 6942266.5 258.10965 5754423.5 273.168701 34053.183594 275.136017 136462.359375 276.084015 189677.171875 282.121033 93994.617188 285.130646 49397.8125 299.147369 8065999.5 299.173187 147648.671875 300.131439 691574.625 317.157837 8706858.0 317.23407 66466.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016351127 PEPMASS=253.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C12H16N2O4/c1-18-9-4-2-8(3-5-9)7-14-10(12(16)17)6-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=OEWZOFZAOUFFMR-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351127 SCANS=8100 56.16988 30620.140625 56.600681 33637.449219 71.98259 146008.4375 78.047119 59039.628906 86.015503 171211.25 90.977318 357372.96875 91.054428 50217.097656 92.54821 61583.328125 92.553558 92258.882812 100.334099 42099.558594 104.393173 37397.753906 104.992844 64257.832031 121.046501 176900.671875 121.064934 22568896.0 121.082779 141313.09375 121.088074 52482.273438 144.020462 129268.679688 170.04277 39049.703125 208.172089 42634.984375 253.118408 54322.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351128 PEPMASS=253.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C12H16N2O4/c1-18-9-4-2-8(3-5-9)7-14-10(12(16)17)6-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=OEWZOFZAOUFFMR-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351128 SCANS=8101 51.023861 6773.063965 52.031719 6441.976562 52.280319 4148.269043 60.66082 4215.612793 66.350029 6229.271484 78.043007 5454.419434 78.047119 20067.699219 79.050262 11913.24707 91.049507 5214.385254 91.054749 17080.537109 92.058052 13223.09082 92.551498 26621.919922 95.049309 10691.666992 96.052681 8591.413086 102.30957 5543.23291 106.04834 6652.881836 107.045158 6349.293457 121.046669 44885.339844 121.050858 31495.166016 121.064949 7016927.0 121.083214 40941.890625 121.088577 19912.548828 121.098892 7907.436035 122.029266 8422.079102 122.04995 51892.050781 122.053642 45223.5 122.068268 7999221.5 122.082687 34306.425781 122.086891 53525.660156 122.102249 11083.225586 135.080582 13890.033203 136.083847 18576.525391 140.047852 5926.827148 210.576096 5091.33252 223.477325 5703.452637 253.160614 11959.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016351129 PEPMASS=275.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C12H16N2O4/c1-18-9-4-2-8(3-5-9)7-14-10(12(16)17)6-11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=OEWZOFZAOUFFMR-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351129 SCANS=8102 56.836899 21921.642578 59.385769 22114.568359 68.678093 24333.029297 71.978691 38379.039062 71.98278 947626.0 71.985863 14543.125977 76.661774 24693.164062 86.015404 525495.875 90.273666 21027.966797 90.977318 123173.789062 92.550499 66666.75 101.11763 22944.525391 104.992661 25391.703125 109.037262 173399.4375 110.021423 57565.585938 110.045258 63388.132812 120.989548 67086.84375 121.046692 100181.25 121.050842 58846.445312 121.064934 14977126.0 121.082809 82513.304688 121.08786 32902.84375 122.068314 24429.632812 138.016022 1425070.875 144.020218 208521.875 158.021011 25518.328125 160.073273 56185.941406 169.058594 109339.296875 172.073181 604645.25 172.084869 15981.591797 179.091095 25690.732422 186.088974 546760.125 190.083633 100924.054688 199.083893 352793.59375 202.995026 55699.957031 215.044724 28646.478516 216.062912 2784282.5 231.111923 50105.515625 257.090515 28226.263672 258.073517 32285.929688 275.099762 6599145.5 279.147125 26006.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016351130 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C12H15NO5/c1-18-9-4-2-8(3-5-9)7-13-10(12(16)17)6-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=LZUQULHZUADABI-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351130 SCANS=8103 51.023911 3153.994629 51.735451 1815.871094 52.031921 2466.231934 57.107239 2352.371094 59.929401 1946.746094 67.306793 2291.912354 69.822281 2488.893555 71.982826 4372.736816 73.865837 2115.067627 74.964729 2130.231445 74.969109 2359.302002 77.039543 2795.323486 78.047142 10712.368164 86.015266 7466.218262 87.094429 3014.979736 87.891991 2409.732422 89.74884 2156.816406 90.047348 2545.079834 91.054771 11068.555664 92.554001 8363.1875 95.0495 8880.328125 106.041687 4364.47168 121.026016 4731.421387 121.036163 6961.925293 121.046516 37843.792969 121.050903 21910.777344 121.064911 5301557.0 121.083061 33738.277344 121.088593 14341.251953 121.098953 8287.25293 121.108276 3199.346924 121.709549 2930.116699 122.06813 15379.078125 154.376785 2851.416016 180.979324 2791.700684 194.154449 3946.175293 229.140274 2623.879883 254.076721 28072.664062 254.126083 17990.587891 254.190796 7284.777832 254.284149 11242.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016351131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C12H15NO5/c1-18-9-4-2-8(3-5-9)7-13-10(12(16)17)6-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=LZUQULHZUADABI-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351131 SCANS=8104 51.023891 40366.296875 52.031811 63429.085938 53.303322 23565.351562 63.023849 24523.65625 63.778061 19801.134766 64.455383 22073.556641 69.658913 28747.869141 77.039124 36371.425781 78.046837 199838.703125 90.047043 37585.441406 91.054619 107807.625 92.549713 68257.570312 92.554787 27550.404297 95.049553 79771.015625 95.061569 27828.859375 106.041763 41676.847656 110.071358 55967.03125 121.026016 90281.59375 121.036324 107522.984375 121.041397 193716.1875 121.046516 537950.5625 121.050789 329570.09375 121.064911 78236464.0 121.082993 467218.25 121.093742 99854.921875 121.098808 131791.9375 122.071289 47455.691406 139.000397 154400.4375 147.832047 32189.523438 166.121109 27850.072266 186.089951 37031.359375 200.0681 62349.785156 200.118835 107116.429688 230.128357 273055.5625 244.107758 55473.113281 276.085968 1164487.625 276.133759 3750706.75 276.197357 47308.480469 289.64386 29149.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016351132 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-19-10-4-2-9(3-5-10)8-14-11(13(17)18)6-7-12(15)16/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NBGRNGUNBUERFW-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351132 SCANS=8105 51.438599 2164.298096 52.275002 1803.859619 78.047302 3446.361328 83.060867 5124.196777 88.682678 2074.274902 91.054703 2750.114746 92.552116 4027.468018 102.037498 2376.347412 105.059517 2659.662598 110.071381 2227.89209 111.416054 2057.512695 116.070763 2262.946045 121.064873 1036529.8125 121.082817 7652.10498 122.068237 41235.738281 131.228134 2014.943237 133.031647 7961.947754 136.075836 5502.733398 190.520981 2039.516846 194.081299 5897.724609 208.078323 7509.384277 222.174637 3689.491699 222.196167 64911.648438 224.21199 4790.788574 250.089279 2716.008789 268.09964 123923.726562 268.129517 4787.402832 268.174988 2353.097168 268.202057 54490.460938 268.2995 8087.703613 END IONS BEGIN IONS TITLE=CCMSLIB00016351133 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-19-10-4-2-9(3-5-10)8-14-11(13(17)18)6-7-12(15)16/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NBGRNGUNBUERFW-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351133 SCANS=8106 50.205132 54085.765625 51.057892 51073.617188 53.243549 59904.480469 53.70446 59801.289062 57.327141 62894.929688 64.042107 69173.382812 78.04715 226391.546875 84.225548 78549.664062 86.592323 69766.476562 89.03978 89873.265625 91.054466 120075.265625 92.547691 117297.984375 92.554024 261688.78125 95.049606 121081.9375 106.041786 76956.726562 121.022049 77309.679688 121.031212 135315.0 121.041389 246876.984375 121.046516 587080.0 121.050774 433053.40625 121.064903 91444480.0 121.079353 549917.25 121.083 682207.125 121.103249 132343.703125 122.068199 16781402.0 135.079666 91195.414062 146.978119 84417.804688 222.196732 150761.625 268.13916 366747.5 268.202026 122309.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351134 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-19-10-4-2-9(3-5-10)8-14-11(13(17)18)6-7-12(15)16/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NBGRNGUNBUERFW-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351134 SCANS=8107 56.990829 1835.513306 78.047256 4280.991699 78.297417 1946.573242 83.060799 2948.331543 88.04007 3220.801758 91.054947 4348.077148 92.550858 7581.846191 95.049583 2653.576416 95.06105 2803.98584 113.352814 2778.098633 116.070717 7573.17627 121.030983 2657.310547 121.041367 5193.118164 121.046783 12874.325195 121.050919 10480.289062 121.064873 1942971.75 121.083107 12672.923828 121.103737 3558.336182 122.068237 47856.632812 123.070419 3919.508789 135.079941 3005.042969 136.075607 7401.929688 142.158417 2610.189453 159.081131 2648.018555 162.058716 2033.957275 162.09053 5360.244141 165.603363 2479.427979 174.091049 3451.585693 190.339935 2412.584229 208.078995 17461.550781 209.479111 2256.026367 222.19603 43840.734375 224.212738 3852.344971 268.099518 78577.421875 268.202332 35172.238281 268.229553 4294.532227 268.299377 8153.833496 END IONS BEGIN IONS TITLE=CCMSLIB00016351135 PEPMASS=290.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H17NO5/c1-19-10-4-2-9(3-5-10)8-14-11(13(17)18)6-7-12(15)16/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=NBGRNGUNBUERFW-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351135 SCANS=8108 51.024281 4511.354492 60.277191 4831.87793 62.252468 4694.661133 64.371223 5469.760742 71.232597 4482.841309 77.215172 4846.529785 86.015373 10774.013672 90.977127 130849.039062 91.055 5658.646484 92.55233 16986.275391 95.049767 5293.814453 121.046783 17064.605469 121.050911 13674.957031 121.064919 2814051.5 121.082947 15207.883789 122.068207 106044.304688 123.231369 4438.442383 127.550079 4956.190918 135.080368 70894.484375 141.658401 4620.314941 152.031357 13831.333008 158.693115 5644.321289 158.963882 97815.015625 164.031708 111488.03125 169.03389 9816.510742 182.04126 10802.760742 188.076706 4486.280762 194.879623 6588.617188 199.627121 4570.782715 205.056152 5297.620117 207.957138 9170.996094 214.083557 17237.865234 214.102722 5639.409668 226.950974 17351.261719 237.68634 4962.532227 244.094025 7815.622559 248.088715 5654.193848 249.09227 29635.259766 264.523529 5073.321777 272.087982 642203.875 273.092468 24362.357422 290.098389 316926.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351136 PEPMASS=267.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-11(13(17)18)6-7-12(14)16/h2-5,11,15H,6-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=JXBTUDBSLGVOQD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351136 SCANS=8109 64.544144 2221.151611 91.05426 3054.157227 92.549553 6669.138672 98.984497 5053.297363 104.468689 2239.347656 108.679527 2543.901367 121.046494 9625.055664 121.050873 4333.713379 121.064827 1182565.625 121.082802 6731.193359 121.088089 3268.770508 122.068077 8741.77832 130.065277 10309.674805 221.172516 4153.15625 254.222549 2496.64502 267.134888 4300.88623 267.174774 10111.942383 END IONS BEGIN IONS TITLE=CCMSLIB00016351137 PEPMASS=267.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-11(13(17)18)6-7-12(14)16/h2-5,11,15H,6-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=JXBTUDBSLGVOQD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351137 SCANS=8110 50.410412 2425.666748 51.33255 2705.719971 60.82822 2467.569336 78.047157 8469.449219 79.776512 3055.010986 91.054787 9224.448242 92.55072 8471.154297 100.381393 3324.150146 121.046669 26017.220703 121.050713 21575.470703 121.064911 4058664.0 121.079376 22952.273438 121.083107 25737.111328 121.099037 4355.927734 121.102577 2826.397949 122.06813 83787.992188 123.070953 38918.847656 123.080109 6047.336426 130.065262 12948.084961 135.080139 32499.693359 136.083633 50894.226562 194.154388 3390.569824 221.173401 9293.65625 267.134613 21965.007812 267.173615 15626.397461 267.198425 9690.841797 END IONS BEGIN IONS TITLE=CCMSLIB00016351138 PEPMASS=267.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-11(13(17)18)6-7-12(14)16/h2-5,11,15H,6-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=JXBTUDBSLGVOQD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351138 SCANS=8111 52.0317 457996.3125 58.031952 317287.125 77.039307 508933.6875 78.046944 1872027.125 85.17234 327232.5625 91.054512 1655395.125 92.553291 1093512.125 95.049652 777645.8125 106.041527 525865.6875 121.026947 685412.625 121.030632 387480.375 121.036339 914162.8125 121.046623 4283337.5 121.050797 3671741.0 121.064972 718570560.0 121.079391 3932949.5 121.08316 5052284.0 121.088493 1544902.625 121.09819 747686.9375 193.682755 371974.84375 267.133911 11933303.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351139 PEPMASS=267.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-11(13(17)18)6-7-12(14)16/h2-5,11,15H,6-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=JXBTUDBSLGVOQD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351139 SCANS=8112 50.774879 2561.649902 66.208946 1942.804321 77.039413 2094.249268 78.047127 6263.791504 90.698883 2309.352539 91.054626 5570.996582 92.551308 8320.138672 93.327744 2354.4104 95.673737 2220.103271 98.98452 4664.358887 121.046654 20180.800781 121.050873 13003.452148 121.064934 3050258.0 121.083061 20586.177734 121.099602 3521.030518 122.068001 25074.345703 130.064774 11924.824219 135.08049 29573.505859 136.083649 40143.324219 177.094147 3435.843018 177.618744 2684.489014 194.151657 2534.261963 221.172485 9067.22168 267.133881 40465.496094 267.175598 14016.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016351140 PEPMASS=289.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C13H18N2O4/c1-19-10-4-2-9(3-5-10)8-15-11(13(17)18)6-7-12(14)16/h2-5,11,15H,6-8H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=JXBTUDBSLGVOQD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351140 SCANS=8113 65.03952 27128.455078 65.486343 24152.119141 75.756317 23634.236328 78.047318 36716.472656 78.791069 25702.857422 81.019173 120761.53125 92.547684 56367.382812 92.554008 149973.15625 96.499283 27390.396484 121.031227 32956.535156 121.046623 144642.8125 121.05085 101070.921875 121.064903 21448300.0 121.082817 124748.101562 122.068367 95802.273438 123.05294 157155.921875 124.036911 441265.875 124.060532 38530.507812 146.105164 25785.414062 151.047745 677797.8125 152.031631 292578.0 160.717392 29829.623047 164.031586 506038.0 165.062943 46656.78125 203.555313 29024.890625 213.099503 531972.5625 227.115021 361145.25 243.110107 32240.324219 244.093765 66924.234375 248.089066 43571.28125 271.043976 81051.445312 271.104889 11621476.0 272.088898 3220588.25 289.115326 5004044.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351141 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13) INCHIAUX=QEOHOHDWOLGNLN-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351141 SCANS=8114 51.023869 11091.472656 52.031799 11265.420898 54.548481 4028.431641 63.29718 4689.078613 63.87923 5144.746582 77.039391 14487.964844 78.046883 61203.394531 81.034203 36647.75 83.061111 8516.40918 90.046883 8834.880859 91.054611 64571.617188 92.552521 22219.65625 93.070488 8865.157227 95.049667 42494.699219 105.044792 9195.913086 106.041672 19775.699219 120.420708 9194.125 120.428673 5617.561035 121.02066 10250.702148 121.026352 17626.875 121.030403 7732.437988 121.036263 20000.662109 121.041389 38909.578125 121.04657 113858.789062 121.050751 77205.179688 121.064911 18115938.0 121.079208 109507.390625 121.083069 118605.226562 121.088478 43992.222656 121.093529 24252.583984 121.098686 21229.203125 121.106041 8997.591797 121.107422 8689.020508 121.714188 9388.617188 136.075638 6303.020508 194.153244 9442.509766 196.097626 9786.356445 196.180862 24531.013672 215.23201 6339.927246 END IONS BEGIN IONS TITLE=CCMSLIB00016351142 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(=O)O)cc1 INCHI=InChI=1S/C10H13NO3/c1-14-9-4-2-8(3-5-9)6-11-7-10(12)13/h2-5,11H,6-7H2,1H3,(H,12,13) INCHIAUX=QEOHOHDWOLGNLN-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351142 SCANS=8115 75.615273 1718.280273 81.034157 1579.401001 83.060791 2256.186523 92.554321 2066.258057 121.06488 621017.625 121.082901 3955.116455 196.181595 12150.395508 196.206177 6772.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016351143 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C15H22N2O4/c1-10(2)14(15(19)20)17-13(18)9-16-8-11-4-6-12(21-3)7-5-11/h4-7,10,14,16H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=ZDIQRPCJNTXKTE-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351143 SCANS=8116 51.02388 695262.125 52.031681 656133.375 54.217911 213345.40625 57.840961 269406.21875 59.64756 232371.125 72.513779 278035.8125 77.039291 560675.6875 78.046799 1960193.75 87.487579 287986.78125 90.047173 330570.09375 91.054626 1410748.875 92.552307 1153440.5 95.049522 1054971.875 105.044991 525401.375 106.041252 382886.0625 121.030807 681664.875 121.046516 5304132.5 121.050819 3085407.25 121.064873 762716096.0 121.083 4828174.5 121.088387 1960342.375 121.093773 903833.75 121.097763 365871.90625 121.104378 589322.9375 295.164978 650091.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351144 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C15H22N2O4/c1-10(2)14(15(19)20)17-13(18)9-16-8-11-4-6-12(21-3)7-5-11/h4-7,10,14,16H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=ZDIQRPCJNTXKTE-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351144 SCANS=8117 52.03175 2444.950439 52.392941 2422.890381 61.896172 2496.20752 62.425549 2549.822021 66.124672 2581.896973 78.046738 13909.467773 91.054573 11867.208008 92.54789 3615.116211 92.553413 8700.677734 95.049698 6056.918945 106.041252 5679.882324 112.112122 3168.96167 116.189331 3003.330322 120.056923 2362.860352 120.423233 2619.250732 121.022499 2261.85498 121.024353 3101.518311 121.031273 6836.388672 121.041359 15893.588867 121.046532 39361.734375 121.050873 22284.845703 121.064911 5739047.0 121.083031 36354.742188 121.08831 11491.710938 121.09375 7764.047852 121.102753 7370.246094 122.067879 3579.290771 158.117584 21212.921875 166.121307 3068.053223 277.190369 4832.444824 295.166565 22735.871094 295.202637 26307.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016351145 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C15H22N2O4/c1-10(2)14(15(19)20)17-13(18)9-16-8-11-4-6-12(21-3)7-5-11/h4-7,10,14,16H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=ZDIQRPCJNTXKTE-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351145 SCANS=8118 52.900349 197322.828125 55.13348 185978.875 77.440964 210637.703125 78.047096 1030722.875 89.038521 245239.046875 90.046883 240024.4375 90.315826 220159.140625 91.054733 835954.75 92.550346 654879.4375 95.049263 623539.5 106.041641 376549.84375 121.026398 489184.96875 121.03624 559038.6875 121.046509 2903293.0 121.050774 1962033.0 121.064873 432189760.0 121.079292 2657547.5 121.082977 3147555.5 121.088531 1037333.0 121.098251 494256.5625 219.660583 208600.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016351146 PEPMASS=317.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C15H22N2O4/c1-10(2)14(15(19)20)17-13(18)9-16-8-11-4-6-12(21-3)7-5-11/h4-7,10,14,16H,8-9H2,1-3H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=ZDIQRPCJNTXKTE-AWEZNQCLSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351146 SCANS=8119 51.226841 5043.18457 51.835079 4735.80127 54.298729 4651.259277 57.03931 5720.294922 75.768433 6067.984375 78.046806 6669.102539 78.872772 5406.79834 79.285217 6968.047363 92.552963 18878.929688 96.005913 10994.921875 98.021889 12350.816406 121.031067 10426.166016 121.041313 14015.896484 121.046661 32675.472656 121.0504 20042.757812 121.06488 5473031.0 121.083038 40213.203125 121.087868 11808.15625 122.068138 102370.835938 132.080704 14526.338867 140.067963 181639.15625 145.060669 6820.674316 154.583176 6780.606934 172.073074 55651.648438 186.052063 66087.234375 188.07074 18012.632812 195.073578 9060.717773 196.081894 22043.935547 209.088638 8114.57959 211.104782 25009.755859 214.11972 116466.5625 218.078445 1146504.375 266.377289 6634.897949 285.119476 13129.121094 317.069031 28329.289062 317.146606 4164620.0 317.222626 34795.582031 317.244812 12406.452148 END IONS BEGIN IONS TITLE=CCMSLIB00016351147 PEPMASS=276.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H17N3O3/c1-20-12-4-2-10(3-5-12)7-16-13(14(18)19)6-11-8-15-9-17-11/h2-5,8-9,13,16H,6-7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=ZXGBDUKVEXLEAA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351147 SCANS=8120 52.57954 50883.816406 57.679192 49074.644531 59.37941 50911.800781 61.08741 51973.21875 67.929337 59210.21875 71.115791 51849.179688 78.042938 56988.421875 78.047256 189474.40625 80.789627 54893.671875 81.058647 56219.539062 83.965912 55171.042969 91.054733 191550.171875 92.553818 245095.25 94.534569 51619.394531 95.049294 132934.703125 106.041786 84743.007812 110.071877 94142.109375 120.42321 105935.117188 121.031281 138544.296875 121.046654 601940.5625 121.050888 398076.6875 121.064949 88956872.0 121.083107 541788.6875 121.093201 95249.273438 121.103569 103350.117188 121.71283 70003.898438 169.481903 72789.570312 194.021347 101253.546875 230.128906 226853.1875 244.108261 78111.367188 276.134094 4880703.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351148 PEPMASS=276.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H17N3O3/c1-20-12-4-2-10(3-5-12)7-16-13(14(18)19)6-11-8-15-9-17-11/h2-5,8-9,13,16H,6-7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=ZXGBDUKVEXLEAA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351148 SCANS=8121 52.031799 107993.085938 56.906441 49989.492188 71.080093 54337.640625 74.223549 49787.914062 74.569252 54151.644531 77.039299 108984.65625 78.047256 221959.9375 89.038658 60891.21875 91.054771 138926.640625 92.552559 189426.390625 95.060951 61066.207031 106.041412 81425.921875 110.070999 113374.9375 120.41967 77271.859375 121.030777 116173.265625 121.041367 323870.875 121.046494 821177.4375 121.050812 507267.78125 121.06488 122937896.0 121.079262 780009.75 121.082947 881645.25 121.088432 249574.890625 121.714607 66632.210938 124.087051 68308.648438 169.836029 70402.117188 200.118637 217417.21875 230.12854 395996.75 244.108963 64728.910156 276.133942 6382343.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351149 PEPMASS=276.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H17N3O3/c1-20-12-4-2-10(3-5-12)7-16-13(14(18)19)6-11-8-15-9-17-11/h2-5,8-9,13,16H,6-7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=ZXGBDUKVEXLEAA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351149 SCANS=8122 50.01601 4135.462891 50.880711 2720.384766 51.023991 6720.838867 52.029469 2710.895264 52.031681 6825.25 57.48798 2590.741211 65.539017 3001.282959 77.039368 7423.793945 78.046799 26839.994141 89.038559 3158.306152 90.047211 6500.825684 91.054604 17378.806641 92.55217 5702.285645 95.049507 12096.259766 95.061127 7366.399414 106.041618 8950.135742 110.071449 10040.541016 110.960159 3451.441162 120.055794 3694.353271 121.041397 31375.388672 121.046562 68051.789062 121.050697 66652.421875 121.064919 12071540.0 121.079353 66070.882812 121.083153 84030.453125 121.088516 25911.589844 121.09359 17979.464844 121.099319 11400.561523 121.102386 4825.837402 122.071472 5009.22168 133.032135 25809.384766 168.076889 3775.795654 194.153915 10090.768555 200.119019 19078.001953 230.128296 42520.78125 230.191757 8263.121094 244.108231 3881.622314 251.488953 4090.375732 276.134003 607290.1875 276.196594 38469.171875 276.267944 13354.145508 293.202881 3366.11792 END IONS BEGIN IONS TITLE=CCMSLIB00016351150 PEPMASS=298.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H17N3O3/c1-20-12-4-2-10(3-5-12)7-16-13(14(18)19)6-11-8-15-9-17-11/h2-5,8-9,13,16H,6-7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=ZXGBDUKVEXLEAA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351150 SCANS=8123 51.023739 8580.955078 59.510201 18039.726562 61.64563 8843.563477 62.982529 452157.8125 62.98587 14996.375 70.788719 9199.441406 71.982719 42714.535156 74.52755 22602.574219 76.069153 10209.675781 77.039093 11226.68457 77.969269 40425.277344 78.047043 22987.945312 88.997704 9926.676758 89.969833 11695.162109 91.05442 17226.693359 92.552879 40254.953125 94.098938 10476.969727 104.034897 40695.6875 104.992561 41926.1875 110.071457 14811.001953 116.99221 70324.28125 117.042511 628904.3125 118.971519 32753.304688 121.02636 16293.506836 121.046677 59918.867188 121.05085 45420.371094 121.064903 9287785.0 121.083099 55582.609375 122.059303 17275.34375 122.068192 313785.65625 123.070831 152591.921875 124.072662 96975.8125 126.743607 11292.543945 129.032303 11031.963867 130.03743 29095.929688 132.003082 56165.875 132.053162 1555095.375 132.987305 19535.498047 133.010727 29703.21875 133.028961 9851.027344 133.037216 529760.4375 133.060898 481968.78125 136.283752 9244.148438 141.054352 10984.103516 146.068924 15206.168945 150.063766 35618.082031 160.981812 291027.96875 161.032333 25635.287109 162.036407 10840.107422 162.039429 6966.894043 162.049973 346104.25 167.067719 10440.333008 167.346512 10417.788086 172.073074 100494.046875 176.043091 28682.552734 177.000961 17672.380859 177.051025 148501.046875 183.039581 40183.78125 185.747437 9489.246094 189.47522 9422.385742 190.084625 19281.148438 192.073944 172289.65625 201.050323 13516.011719 216.062698 248394.25 216.082581 19757.830078 221.01123 11293.994141 222.052979 15036.634766 222.07724 22689.044922 222.081909 10598.990234 222.099945 765959.1875 222.122208 17556.955078 222.132721 12968.540039 225.100189 13682.426758 237.99617 39785.332031 238.006775 55240.582031 238.024078 66926.773438 238.044662 5734304.5 245.546967 9993.617188 252.062225 15908.754883 252.110306 97090.265625 252.267578 18535.744141 253.093918 117829.601562 254.077377 37670.578125 254.126266 153000.21875 256.055817 21038.529297 266.090485 30619.291016 279.071808 12574.586914 280.057312 11956.603516 280.105347 249905.765625 280.135254 19584.603516 281.039215 14697.066406 298.001648 10657.140625 298.010468 14969.513672 298.027527 30055.984375 298.042389 47031.589844 298.066559 1889750.0 298.115692 9242741.0 298.154938 19309.527344 298.185486 289849.1875 298.274902 35090.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016351151 PEPMASS=298.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C14H17N3O3/c1-20-12-4-2-10(3-5-12)7-16-13(14(18)19)6-11-8-15-9-17-11/h2-5,8-9,13,16H,6-7H2,1H3,(H,15,17)(H,18,19) INCHIAUX=ZXGBDUKVEXLEAA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351151 SCANS=8124 62.982349 7581.833496 71.982811 17978.072266 74.865784 2099.728516 85.882233 2408.235107 89.242943 2149.946777 92.022087 2216.626221 92.551514 4324.206055 93.36425 2472.708252 104.008682 34126.335938 105.012154 7263.336914 117.042427 21158.841797 117.102837 2603.794678 121.06488 353218.9375 122.068314 4793.942871 123.140503 2142.544189 132.053146 50279.664062 133.037109 16115.71582 133.060898 6343.303711 141.987244 2995.073242 150.063629 3709.69043 153.68129 2194.471191 159.99791 31169.318359 161.00209 14675.856445 161.012833 2363.625244 177.051544 7106.054688 192.074539 5502.456543 201.029892 2519.574951 202.025513 3497.04126 204.630844 2311.866211 216.06311 7153.896484 220.180817 2270.70166 222.099869 23317.378906 238.044724 68137.992188 238.069077 3564.973633 239.02916 1659.032227 239.047958 280929.59375 244.217606 2261.132568 252.110046 2537.280518 252.268051 25198.035156 254.126755 3477.293945 257.094513 9581.625977 280.074615 9980.451172 280.106354 7280.705078 298.084961 213460.40625 298.116669 303933.6875 298.180878 5924.811523 298.27356 60098.007812 298.307892 3889.901123 298.342865 17828.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016351152 PEPMASS=238.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@H]2CCSC2=O)cc1 INCHI=InChI=1S/C12H15NO2S/c1-15-10-4-2-9(3-5-10)8-13-11-6-7-16-12(11)14/h2-5,11,13H,6-8H2,1H3/t11-/m0/s1 INCHIAUX=VXBHZFWDXRYMLC-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351152 SCANS=8125 50.016102 92380.554688 51.023979 202847.75 52.031738 175164.53125 53.03952 71084.140625 63.023781 92487.40625 69.833717 88016.117188 77.039322 154267.625 78.046883 933359.3125 81.778778 99446.273438 84.73497 90753.804688 91.054672 668643.5 92.549843 349439.34375 95.049423 479905.28125 96.956497 85373.390625 105.044884 116086.8125 106.041748 357350.875 120.425056 183771.515625 121.030273 389767.84375 121.041382 669369.875 121.046509 1988417.375 121.050751 1315164.5 121.064873 296913888.0 121.079224 1834344.125 121.082993 1947325.75 121.088463 732542.9375 121.093597 370411.53125 121.097969 173101.828125 121.10463 181297.453125 122.067963 1630708.5 123.070732 1419372.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351153 PEPMASS=238.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@H]2CCSC2=O)cc1 INCHI=InChI=1S/C12H15NO2S/c1-15-10-4-2-9(3-5-10)8-13-11-6-7-16-12(11)14/h2-5,11,13H,6-8H2,1H3/t11-/m0/s1 INCHIAUX=VXBHZFWDXRYMLC-NSHDSACASA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351153 SCANS=8126 52.031712 1993.898926 62.595249 1886.054932 69.231796 1683.787598 78.04705 3334.381592 89.042648 3201.612793 91.05484 3662.469727 92.553612 2291.416748 98.425598 2099.541748 98.47818 2034.344116 104.053268 9658.106445 107.049553 13765.133789 114.659523 2417.990479 121.02182 2414.269531 121.030434 3616.577881 121.046669 9287.081055 121.050873 7311.97998 121.064903 1545727.125 121.083183 11047.808594 121.088043 3128.815674 122.06826 5835.775879 123.071327 2623.10083 132.047714 31383.027344 132.101669 6304.600098 138.729218 2502.47998 150.969803 2474.421387 155.974564 4014.37207 171.017792 2288.734619 173.985306 4257.952637 179.090469 3909.311035 192.138748 2767.386719 197.100952 3743.739258 197.998795 2421.155029 210.09317 2385.259521 215.867065 2307.812256 221.132874 4780.902344 238.227417 2003.998657 238.252121 3381.995605 240.601578 2426.783691 END IONS BEGIN IONS TITLE=CCMSLIB00016351154 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(OC)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-4-10(2)13(14(16)17)15-9-11-5-7-12(18-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)/t10-,13-/m0/s1 INCHIAUX=QMFARTIHLJCEPL-GWCFXTLKSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351154 SCANS=8127 51.023911 23878.722656 69.633324 13531.021484 71.978416 16649.826172 77.039093 24200.136719 78.04686 111977.390625 91.054657 64957.332031 91.163811 21355.988281 92.549347 59332.480469 94.817017 19696.121094 95.049553 38216.34375 106.041641 29078.146484 114.413269 18415.695312 119.558533 19048.658203 120.422882 17644.921875 121.041367 86786.8125 121.0466 229287.328125 121.050774 168040.703125 121.064903 37167236.0 121.079262 225516.328125 121.083054 254157.4375 121.088493 85571.054688 121.093483 56693.058594 122.068153 93823.367188 123.070534 63920.816406 135.080597 148845.75 174.195251 19604.146484 184.902832 18800.900391 200.516159 18501.644531 213.223694 28221.923828 224.109909 304863.96875 252.105118 75481.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016351155 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(OC)cc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-4-10(2)13(14(16)17)15-9-11-5-7-12(18-3)8-6-11/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)/t10-,13-/m0/s1 INCHIAUX=QMFARTIHLJCEPL-GWCFXTLKSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351155 SCANS=8128 51.023891 213345.265625 52.031799 276179.9375 60.15514 176267.234375 65.29425 157901.5 65.706627 158292.515625 67.714333 141222.421875 78.046959 896724.0625 91.054703 678505.8125 92.552628 558330.6875 95.049477 515333.71875 98.577507 191145.0 106.042084 265219.25 121.031631 443251.40625 121.046593 2191824.75 121.05085 1234539.875 121.064911 310999744.0 121.083069 1913128.375 121.088402 855454.125 121.103401 304534.96875 128.988678 189548.21875 130.73439 217667.03125 135.08139 308855.15625 149.666519 206579.625 215.074478 185051.765625 223.760788 198462.84375 252.158234 258423.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016351156 PEPMASS=267.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-19-12-7-5-11(6-8-12)10-16-13(14(17)18)4-2-3-9-15/h5-8,13,16H,2-4,9-10,15H2,1H3,(H,17,18) INCHIAUX=WNAZSSQJWFYNML-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351156 SCANS=8129 50.016071 7694.216309 51.023972 10713.091797 51.034592 5192.890625 52.031891 21769.28125 62.767651 6957.431152 63.024151 8387.611328 77.039291 11685.942383 78.046921 57339.746094 80.134071 7246.802246 90.047279 9103.879883 91.054497 40120.472656 92.550247 14788.389648 95.049728 25428.925781 106.041557 20105.431641 120.420929 19815.765625 120.429733 15051.063477 120.926529 8599.743164 121.016037 14209.989258 121.023956 17247.472656 121.031433 24756.728516 121.036324 30887.830078 121.041397 64312.550781 121.046677 154246.03125 121.05069 120836.828125 121.064919 25260076.0 121.079308 146868.96875 121.083214 166419.234375 121.08844 51625.023438 121.093628 32812.164062 121.10289 35628.675781 121.714218 18393.087891 128.070892 16007.393555 130.086105 26651.544922 135.080414 172220.984375 194.1548 9898.956055 239.616714 8058.052734 259.009216 8314.609375 267.169922 703150.8125 267.211945 11116.827148 END IONS BEGIN IONS TITLE=CCMSLIB00016351157 PEPMASS=289.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-19-12-7-5-11(6-8-12)10-16-13(14(17)18)4-2-3-9-15/h5-8,13,16H,2-4,9-10,15H2,1H3,(H,17,18) INCHIAUX=WNAZSSQJWFYNML-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351157 SCANS=8130 61.44389 26007.429688 62.666759 22608.355469 63.040089 21827.394531 64.646027 24967.871094 66.13945 24996.767578 72.286682 58740.695312 78.046997 37351.699219 79.496277 24522.609375 92.549049 47990.21875 92.5541 37337.5625 106.062927 107443.265625 121.031174 36703.25 121.06488 20815610.0 121.082939 147927.375 121.087929 45305.429688 125.835381 26437.570312 150.052414 1194777.875 152.058594 26070.623047 152.067978 1387596.125 152.080414 51563.964844 168.086823 62365.964844 168.30542 30262.947266 181.093369 39464.046875 213.135834 623858.5 214.661896 27256.291016 226.11972 78832.578125 236.707275 24614.609375 243.146393 56165.40625 244.130478 48519.085938 248.426682 28633.113281 257.125244 577364.3125 271.1409 283175.34375 272.096771 61335.425781 272.125336 904247.125 289.084106 170477.328125 289.100006 95017.015625 289.151672 24037592.0 289.218658 173739.296875 289.236725 44612.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016351158 PEPMASS=267.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-19-12-7-5-11(6-8-12)10-16-9-3-2-4-13(15)14(17)18/h5-8,13,16H,2-4,9-10,15H2,1H3,(H,17,18) INCHIAUX=UJAJZGPPNBXNAB-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351158 SCANS=8131 50.016071 7694.216309 51.023972 10713.091797 51.034592 5192.890625 52.031891 21769.28125 62.767651 6957.431152 63.024151 8387.611328 77.039291 11685.942383 78.046921 57339.746094 80.134071 7246.802246 90.047279 9103.879883 91.054497 40120.472656 92.550247 14788.389648 95.049728 25428.925781 106.041557 20105.431641 120.420929 19815.765625 120.429733 15051.063477 120.926529 8599.743164 121.016037 14209.989258 121.023956 17247.472656 121.031433 24756.728516 121.036324 30887.830078 121.041397 64312.550781 121.046677 154246.03125 121.05069 120836.828125 121.064919 25260076.0 121.079308 146868.96875 121.083214 166419.234375 121.08844 51625.023438 121.093628 32812.164062 121.10289 35628.675781 121.714218 18393.087891 128.070892 16007.393555 130.086105 26651.544922 135.080414 172220.984375 194.1548 9898.956055 239.616714 8058.052734 259.009216 8314.609375 267.169922 703150.8125 267.211945 11116.827148 END IONS BEGIN IONS TITLE=CCMSLIB00016351159 PEPMASS=289.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C14H22N2O3/c1-19-12-7-5-11(6-8-12)10-16-9-3-2-4-13(15)14(17)18/h5-8,13,16H,2-4,9-10,15H2,1H3,(H,17,18) INCHIAUX=UJAJZGPPNBXNAB-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351159 SCANS=8132 61.44389 26007.429688 62.666759 22608.355469 63.040089 21827.394531 64.646027 24967.871094 66.13945 24996.767578 72.286682 58740.695312 78.046997 37351.699219 79.496277 24522.609375 92.549049 47990.21875 92.5541 37337.5625 106.062927 107443.265625 121.031174 36703.25 121.06488 20815610.0 121.082939 147927.375 121.087929 45305.429688 125.835381 26437.570312 150.052414 1194777.875 152.058594 26070.623047 152.067978 1387596.125 152.080414 51563.964844 168.086823 62365.964844 168.30542 30262.947266 181.093369 39464.046875 213.135834 623858.5 214.661896 27256.291016 226.11972 78832.578125 236.707275 24614.609375 243.146393 56165.40625 244.130478 48519.085938 248.426682 28633.113281 257.125244 577364.3125 271.1409 283175.34375 272.096771 61335.425781 272.125336 904247.125 289.084106 170477.328125 289.100006 95017.015625 289.151672 24037592.0 289.218658 173739.296875 289.236725 44612.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016351160 PEPMASS=270.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCSC)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO3S/c1-17-11-5-3-10(4-6-11)9-14-12(13(15)16)7-8-18-2/h3-6,12,14H,7-9H2,1-2H3,(H,15,16)/t12-/m0/s1 INCHIAUX=PGVUZSZFTTULKZ-LBPRGKRZSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351160 SCANS=8133 52.031952 183706.859375 54.201321 138427.5 65.0392 204129.734375 73.309021 156792.03125 77.985451 180513.828125 78.047234 691703.5625 91.054573 462075.65625 92.169197 215635.75 92.553787 644991.5 95.049248 249359.265625 95.592239 176746.75 106.041527 279160.65625 121.036087 317275.84375 121.046669 1957916.875 121.050362 807698.875 121.064888 277522720.0 121.083061 1779497.375 121.08802 557772.1875 121.098984 366201.65625 132.981628 189815.40625 207.832687 233534.90625 267.456421 240794.625 270.115814 313268.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351161 PEPMASS=270.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN[C@@H](CCSC)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO3S/c1-17-11-5-3-10(4-6-11)9-14-12(13(15)16)7-8-18-2/h3-6,12,14H,7-9H2,1-2H3,(H,15,16)/t12-/m0/s1 INCHIAUX=PGVUZSZFTTULKZ-LBPRGKRZSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351161 SCANS=8134 51.024052 572464.5625 52.031761 967320.3125 52.975529 387499.21875 61.505051 452727.0 77.039398 633016.5625 78.04702 2900586.5 91.054771 1917212.0 92.552643 1853621.875 95.049477 1979146.75 102.104584 607533.75 121.027107 838674.5 121.030678 759549.75 121.036278 1354939.25 121.046654 6765221.0 121.050819 5272433.0 121.064934 1097174784.0 121.07933 6233551.5 121.083138 7368939.0 121.088547 2913838.0 121.098244 1127193.0 142.711624 534202.75 169.986923 546210.125 230.680328 563959.875 269.087524 587125.5 270.115509 917260.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351162 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C13H20N2O3/c1-18-11-6-4-10(5-7-11)9-15-8-2-3-12(14)13(16)17/h4-7,12,15H,2-3,8-9,14H2,1H3,(H,16,17) INCHIAUX=HBQAAQOVVNRVKE-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351162 SCANS=8135 51.02388 38057.5 52.03178 42693.421875 55.876209 34224.085938 57.39217 38537.070312 67.020073 32354.414062 69.565048 32805.726562 70.065948 40544.25 70.777107 37819.296875 75.175087 33535.296875 78.043114 50397.628906 78.04718 149541.59375 91.054672 69905.640625 92.553909 69107.460938 93.07058 49419.199219 95.049522 54531.253906 106.040611 43147.8125 106.789169 46719.324219 108.840469 48225.6875 116.070557 314808.90625 120.426407 56571.046875 121.027817 55830.191406 121.030663 65683.789062 121.046547 554706.875 121.050888 323071.34375 121.064888 77333888.0 121.083054 463218.875 121.088417 215868.859375 121.093178 92175.53125 235.143814 125386.289062 253.12767 89415.375 253.154297 3203373.0 253.181686 56297.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016351163 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_p-Anisaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CCCN)C(=O)O)cc1 INCHI=InChI=1S/C13H20N2O3/c1-18-11-6-4-10(5-7-11)9-15-12(13(16)17)3-2-8-14/h4-7,12,15H,2-3,8-9,14H2,1H3,(H,16,17) INCHIAUX=YIXYZDZVESSKNA-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351163 SCANS=8136 51.02388 38057.5 52.03178 42693.421875 55.876209 34224.085938 57.39217 38537.070312 67.020073 32354.414062 69.565048 32805.726562 70.065948 40544.25 70.777107 37819.296875 75.175087 33535.296875 78.043114 50397.628906 78.04718 149541.59375 91.054672 69905.640625 92.553909 69107.460938 93.07058 49419.199219 95.049522 54531.253906 106.040611 43147.8125 106.789169 46719.324219 108.840469 48225.6875 116.070557 314808.90625 120.426407 56571.046875 121.027817 55830.191406 121.030663 65683.789062 121.046547 554706.875 121.050888 323071.34375 121.064888 77333888.0 121.083054 463218.875 121.088417 215868.859375 121.093178 92175.53125 235.143814 125386.289062 253.12767 89415.375 253.154297 3203373.0 253.181686 56297.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016351164 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO3/c1-21-15-9-7-14(8-10-15)12-18-16(17(19)20)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,19,20) INCHIAUX=KXZJVJXEKVDDDZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351164 SCANS=8137 50.015961 198075.9375 51.023788 359546.96875 52.031731 215918.703125 72.694344 229710.125 76.12616 195348.046875 77.039673 397979.53125 78.046829 1162526.5 91.054604 1130355.125 92.552307 796279.3125 95.049492 961247.4375 98.412483 207198.859375 106.041191 265405.25 121.031067 560040.5 121.046516 3815863.5 121.050873 2268851.75 121.064903 539403712.0 121.082977 3476518.0 121.088547 1327045.125 121.10405 580535.9375 121.20549 236880.25 149.440231 258482.359375 300.128845 254957.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016351165 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO3/c1-21-15-9-7-14(8-10-15)12-18-16(17(19)20)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,19,20) INCHIAUX=KXZJVJXEKVDDDZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351165 SCANS=8138 50.015999 169056.296875 50.545582 129490.4375 52.031811 214391.078125 54.376308 135698.5625 63.023392 167233.578125 65.36792 123172.03125 77.039177 204932.4375 78.047142 706375.4375 86.005287 136330.546875 91.054703 646697.0625 92.551682 825938.5 93.618317 147256.078125 95.0494 341454.5 106.041412 232403.703125 108.272072 127220.414062 120.423759 174364.71875 121.041313 681234.9375 121.046631 1852791.375 121.050797 1474196.125 121.064903 288509472.0 121.079376 1598723.875 121.083099 1948856.5 121.088272 701541.875 121.099243 320029.3125 121.1026 284912.8125 121.710548 158270.578125 130.37381 157585.828125 286.145172 154599.59375 295.35022 180359.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016351166 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO3/c1-21-15-9-7-14(8-10-15)12-18-16(17(19)20)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,19,20) INCHIAUX=KXZJVJXEKVDDDZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351166 SCANS=8139 51.0238 17453.691406 52.03162 25900.292969 52.69471 10871.380859 64.463112 11605.0 75.277168 11867.356445 77.039383 18991.660156 78.046967 68531.734375 86.661034 12425.74707 91.05471 40887.332031 92.553093 76552.351562 95.049667 29110.759766 106.041946 19908.011719 121.031441 29474.109375 121.041367 56321.691406 121.046593 154179.6875 121.050774 91444.453125 121.064873 22699236.0 121.083031 155172.015625 121.088463 48273.273438 121.093063 23747.265625 121.103554 21398.703125 135.080124 25363.246094 201.846542 13678.050781 202.369232 13905.811523 245.877228 14921.529297 286.143768 16219.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016351167 PEPMASS=308.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO3/c1-21-15-9-7-14(8-10-15)12-18-16(17(19)20)11-13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,19,20) INCHIAUX=KXZJVJXEKVDDDZ-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351167 SCANS=8140 51.024071 2776.169434 54.12722 3399.851074 64.204552 5066.800293 65.579361 3012.545654 73.605347 3025.719971 73.631393 2953.186035 78.04702 4143.132324 92.553383 7031.017578 95.049751 4168.506348 121.031593 5483.605957 121.046547 19942.083984 121.050873 12938.333008 121.06488 2855773.0 121.083008 19923.296875 121.08799 7790.564941 122.068443 5018.809082 124.663933 3098.429443 130.064789 26426.275391 141.054794 10242.669922 142.062592 130029.25 143.046631 33393.480469 157.647125 3014.621094 160.073181 46543.410156 186.052643 10715.053711 200.069733 5603.766113 232.109268 68401.554688 248.106659 9377.566406 262.12085 3524.546143 264.453766 4392.623047 276.099182 48975.3125 290.114227 5050.366211 302.085999 3871.548828 308.125092 1117727.5 319.724182 3833.874512 END IONS BEGIN IONS TITLE=CCMSLIB00016351168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-17-11-6-4-10(5-7-11)9-14-8-2-3-12(14)13(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,15,16) INCHIAUX=WWZHGZMJBQBOAR-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351168 SCANS=8141 51.023911 173283.15625 52.031811 277768.59375 77.039413 270801.0 78.046913 652545.1875 85.855812 145267.109375 91.054741 396986.40625 92.549957 954143.625 95.049202 253155.625 106.041763 192190.703125 114.055717 259082.234375 120.427406 142971.109375 121.027023 315637.6875 121.030617 188831.1875 121.046593 2055915.0 121.050697 1573137.125 121.064903 303325984.0 121.079323 1789404.75 121.083038 1817791.0 121.08847 838150.75 121.093689 428247.59375 121.098396 317774.09375 121.106049 202521.40625 121.107559 190407.828125 122.333351 190699.046875 135.423264 144377.421875 149.253815 142141.203125 150.178528 159536.46875 236.127716 5759534.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-17-11-6-4-10(5-7-11)9-14-8-2-3-12(14)13(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,15,16) INCHIAUX=WWZHGZMJBQBOAR-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351169 SCANS=8142 53.473881 16607.417969 61.456619 17268.039062 64.083687 20943.652344 66.104347 17085.3125 74.519463 21907.039062 75.851624 18169.611328 78.047142 59106.289062 92.550484 97906.429688 121.041924 36734.636719 121.046501 150927.78125 121.064873 21136930.0 121.082916 142599.78125 122.06826 79948.71875 177.593887 22476.796875 193.014801 18922.447266 215.364716 20528.769531 224.158981 25309.355469 236.128143 346463.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351170 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-17-11-6-4-10(5-7-11)9-14-8-2-3-12(14)13(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,15,16) INCHIAUX=WWZHGZMJBQBOAR-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351170 SCANS=8143 51.023842 361219.03125 52.031769 346507.21875 59.27877 276560.0625 68.783943 258554.03125 69.515518 271915.125 77.039223 293720.03125 78.046913 1558026.875 85.010818 273584.40625 91.054573 941676.875 92.552879 1369071.875 95.049919 550721.8125 95.357811 308186.84375 98.805397 312399.625 104.779327 281808.125 106.041832 319339.96875 112.032082 376482.46875 120.424347 529734.75 121.031113 853930.6875 121.046654 4127675.75 121.050728 3090856.0 121.064903 625661760.0 121.07933 3645804.5 121.083107 3957644.75 121.088509 1598592.75 121.103188 605158.125 121.710129 394006.375 127.578941 300759.125 172.849152 365534.28125 179.323578 300830.21875 189.205917 330014.125 236.127701 9865939.0 236.150681 518539.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016351171 PEPMASS=258.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C13H17NO3/c1-17-11-6-4-10(5-7-11)9-14-8-2-3-12(14)13(15)16/h4-7,12H,2-3,8-9H2,1H3,(H,15,16) INCHIAUX=WWZHGZMJBQBOAR-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351171 SCANS=8144 51.689602 2701.273926 52.031631 3164.939941 54.771992 3141.812256 64.526497 2891.156982 69.996918 3723.137207 78.047333 9222.067383 91.055 5578.941406 92.047531 34693.433594 92.549637 11835.716797 92.555794 7123.473145 95.049629 3651.247559 106.042084 3661.307861 121.031143 5227.325195 121.046631 30965.230469 121.050926 18953.496094 121.064842 4110652.0 121.083122 22710.148438 121.093147 5462.47998 128.070618 4685.448242 136.036636 131617.953125 136.076141 7557.316406 150.052536 8229.200195 163.098679 4309.319336 182.093658 28675.693359 190.122162 4577.978516 200.104355 13791.201172 200.164444 10130.981445 212.104645 27195.84375 212.234955 3832.825439 226.084366 22044.775391 230.1147 75248.039062 258.052887 11334.949219 258.109558 1682215.875 258.140137 3960.690674 258.202545 6359.327148 258.242401 5357.842773 258.280029 4195.653809 END IONS BEGIN IONS TITLE=CCMSLIB00016351172 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(CO)C(=O)O)cc1 INCHI=InChI=1S/C11H15NO4/c1-16-9-4-2-8(3-5-9)6-12-10(7-13)11(14)15/h2-5,10,12-13H,6-7H2,1H3,(H,14,15) INCHIAUX=ZUVJRPUKFYDIRN-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351172 SCANS=8145 51.024021 12569.22168 51.335911 9976.568359 52.031689 11019.686523 57.558411 10109.498047 62.777561 9843.730469 66.004807 11513.830078 71.978783 17301.058594 71.982811 528127.5625 78.047203 43544.65625 90.977188 11272.586914 92.549217 24000.410156 92.554787 26721.041016 95.049461 22070.935547 104.992332 19541.220703 106.041969 27964.564453 119.057716 11395.492188 121.030823 21965.125 121.046707 96448.070312 121.050743 70892.023438 121.064949 15293018.0 121.083214 100230.4375 121.08799 35553.445312 137.16748 12927.822266 144.020294 242700.203125 146.9646 11136.698242 END IONS BEGIN IONS TITLE=CCMSLIB00016351173 PEPMASS=240.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)O)C(C)O)cc1 INCHI=InChI=1S/C12H17NO4/c1-8(14)11(12(15)16)13-7-9-3-5-10(17-2)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3,(H,15,16) INCHIAUX=KLAJXPDMCNNVDT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351173 SCANS=8146 56.486118 1935.485962 63.091549 2005.57959 67.60894 2327.732666 68.762169 2132.812744 78.04303 2162.298828 78.047256 5697.760254 82.053917 2620.70874 83.060951 87223.1875 91.054787 19083.261719 92.55101 18487.972656 95.06086 35762.007812 100.112427 3133.76709 102.055191 3154.166504 102.156723 2605.423828 105.069878 2627.381836 109.063797 4102.147461 110.07132 14762.758789 114.127724 15943.614258 121.064903 1836292.625 121.082703 12659.162109 122.06794 17531.171875 123.07119 16324.118164 124.086891 23639.962891 135.080215 6062.554199 177.137573 3616.872314 177.774689 2871.074951 194.128326 6056.455078 194.16507 919047.5 196.163666 4428.208008 196.18071 53840.28125 222.159637 7260.780762 240.104431 6164.215332 240.170273 502236.1875 240.267456 6174.76123 END IONS BEGIN IONS TITLE=CCMSLIB00016351174 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)O)C(C)O)cc1 INCHI=InChI=1S/C12H17NO4/c1-8(14)11(12(15)16)13-7-9-3-5-10(17-2)6-4-9/h3-6,8,11,13-14H,7H2,1-2H3,(H,15,16) INCHIAUX=KLAJXPDMCNNVDT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351174 SCANS=8147 65.284332 11087.776367 66.662407 12093.34668 79.929031 12166.878906 88.633438 13219.043945 92.551651 90028.898438 95.363953 12058.166992 96.042473 30676.001953 97.013924 27865.355469 110.460426 14868.464844 121.064911 3253609.25 124.037354 15625.466797 133.031815 37299.09375 168.07785 12862.044922 168.174179 24052.884766 216.177063 44012.035156 218.078506 181751.359375 218.114746 34098.644531 244.094559 130811.078125 262.104828 870803.6875 262.132111 25098.890625 262.149017 102678.578125 262.182861 93397.632812 262.211548 13703.314453 262.252228 15613.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016351175 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O3/c1-24-15-8-6-13(7-9-15)11-20-18(19(22)23)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,18,20-21H,10-11H2,1H3,(H,22,23) INCHIAUX=RVHNOXSFUWQDCT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351175 SCANS=8148 51.024239 60714.359375 51.321461 42701.378906 52.031841 50864.871094 77.039627 107925.671875 78.046967 235604.578125 90.04702 53894.359375 91.054718 225140.171875 95.049637 136300.0 106.042297 77025.460938 120.056892 53812.652344 121.025574 146997.078125 121.036293 175522.296875 121.041443 316249.84375 121.0466 815947.75 121.050819 656881.6875 121.064857 115157368.0 121.079353 603292.5 121.083076 659149.3125 121.099113 205744.140625 130.065018 9009313.0 144.080811 477067.5 154.065002 164838.171875 156.08017 132043.203125 158.05928 72727.429688 165.054184 265593.9375 176.181381 52394.351562 182.059021 58142.121094 192.25325 57546.828125 198.816742 66381.882812 200.070328 1325781.0 217.094818 159286.953125 233.082169 243013.875 236.106445 213192.671875 248.106445 2470477.0 250.121841 109094.742188 262.122192 908744.9375 264.137299 127067.15625 290.11673 61583.550781 308.127472 6411074.0 308.15979 113417.210938 325.154114 473725.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351176 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O3/c1-24-15-8-6-13(7-9-15)11-20-18(19(22)23)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,18,20-21H,10-11H2,1H3,(H,22,23) INCHIAUX=RVHNOXSFUWQDCT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351176 SCANS=8149 52.03199 61275.996094 57.18774 30338.783203 57.28331 30399.667969 61.210651 29224.408203 77.039482 80079.09375 78.047417 162361.8125 91.054787 173243.25 92.548424 58672.601562 92.554329 92994.875 95.049873 85347.976562 106.042213 40051.082031 120.424873 68310.03125 121.03093 80515.617188 121.041382 176300.46875 121.046829 421905.15625 121.050842 441053.0625 121.064934 71308488.0 121.079453 304516.65625 121.083397 443581.0625 121.088379 154373.34375 121.104218 75892.453125 121.709976 65938.9375 130.065079 5605028.5 144.080597 221281.640625 154.06514 58401.980469 158.060089 91168.523438 159.090836 49665.765625 165.054718 174041.25 200.070389 927063.9375 217.093689 137599.0625 232.869141 39704.023438 233.082169 106949.828125 236.106171 121336.132812 247.097748 45574.148438 248.106552 1675326.625 250.121445 78489.109375 252.137207 46426.285156 262.122314 487471.75 264.137024 71118.945312 298.532501 45330.535156 308.127655 4716760.0 325.153931 328097.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351177 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O3/c1-24-15-8-6-13(7-9-15)11-20-18(19(22)23)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,18,20-21H,10-11H2,1H3,(H,22,23) INCHIAUX=RVHNOXSFUWQDCT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351177 SCANS=8150 50.016102 10794.918945 50.10461 7321.32373 51.02393 9821.606445 51.47353 7773.64209 51.865211 7384.82373 52.365429 7083.520996 61.021049 8469.00293 64.556862 8144.044922 67.56945 8553.644531 78.047256 42243.070312 80.98452 10045.734375 85.022743 8268.370117 90.402153 9032.03418 91.054817 27442.519531 92.55294 30990.367188 95.049461 27790.527344 106.041023 16824.253906 121.030899 19538.824219 121.041389 46094.425781 121.046539 120933.367188 121.050751 68956.546875 121.064873 16818026.0 121.082947 105598.359375 121.093712 27100.306641 121.103844 22101.636719 122.068092 9931.722656 130.065048 1295417.0 132.08374 18211.722656 144.080368 65360.800781 154.065033 27510.875 156.080887 18881.976562 158.059479 22909.162109 165.054306 37591.160156 200.070312 198225.125 217.091599 30704.453125 233.083679 35480.394531 236.106384 42421.492188 248.106445 396558.375 250.121872 21129.763672 262.122375 124566.164062 264.13739 21319.796875 308.127441 916556.4375 309.961975 14600.556641 325.153625 60073.40625 333.533295 11689.232422 END IONS BEGIN IONS TITLE=CCMSLIB00016351178 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O3/c1-24-15-8-6-13(7-9-15)11-20-18(19(22)23)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,18,20-21H,10-11H2,1H3,(H,22,23) INCHIAUX=RVHNOXSFUWQDCT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351178 SCANS=8151 51.023861 11168.610352 53.986851 10494.430664 54.017471 8726.751953 55.111881 10347.052734 56.56522 9368.204102 57.28252 9708.770508 78.047234 43865.105469 91.054817 53091.601562 92.481956 10564.473633 92.551659 31722.466797 95.049271 15326.416016 105.070251 24897.150391 106.04171 17465.785156 121.02578 23612.125 121.04657 96196.960938 121.050888 64473.515625 121.064919 14565468.0 121.083076 97388.046875 121.098717 22094.257812 122.068169 28849.083984 123.553299 12684.197266 130.065079 984099.9375 144.080658 48105.5625 145.248245 11180.758789 148.092834 23623.476562 154.065247 18186.189453 165.054626 32618.228516 171.091339 13060.533203 174.798828 11832.248047 176.087418 26329.625 195.101944 10484.298828 196.732147 10758.904297 200.070602 159351.03125 211.054779 10493.916992 217.093613 22219.265625 233.084183 40547.679688 236.105576 27922.445312 248.106491 302385.78125 262.121948 115656.765625 264.139465 17043.974609 308.098175 9973.130859 308.127686 666023.0 322.139191 11188.74707 325.154602 48556.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016351179 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C19H20N2O3/c1-24-15-8-6-13(7-9-15)11-20-18(19(22)23)10-14-12-21-17-5-3-2-4-16(14)17/h2-9,12,18,20-21H,10-11H2,1H3,(H,22,23) INCHIAUX=RVHNOXSFUWQDCT-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351179 SCANS=8152 50.02243 1887.976196 52.583691 1961.050903 57.24015 1804.448975 60.24477 1634.822632 62.040581 1921.400513 71.079483 1851.018066 71.920464 2057.312256 93.410873 1897.229126 106.930801 2081.407715 121.064911 237518.765625 121.072433 3829.762451 126.325417 2049.268311 130.064926 18154.388672 147.690323 2209.904053 149.895615 2042.973877 248.107559 3270.985596 248.983994 2100.340576 307.758942 2218.758545 308.127319 21426.634766 344.476379 2075.332275 END IONS BEGIN IONS TITLE=CCMSLIB00016351180 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO4/c1-22-15-8-4-13(5-9-15)11-18-16(17(20)21)10-12-2-6-14(19)7-3-12/h2-9,16,18-19H,10-11H2,1H3,(H,20,21) INCHIAUX=VYZXNAOHMKRDGL-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351180 SCANS=8153 51.084541 203564.125 78.047073 606761.5 91.05452 770527.875 93.974068 247356.34375 95.049423 435239.25 121.031357 473179.375 121.046654 2214509.5 121.050751 1590167.0 121.064941 333578592.0 121.079361 1958463.25 121.083221 1993950.75 121.088501 1003118.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016351181 PEPMASS=324.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C17H19NO4/c1-22-15-8-4-13(5-9-15)11-18-16(17(20)21)10-12-2-6-14(19)7-3-12/h2-9,16,18-19H,10-11H2,1H3,(H,20,21) INCHIAUX=VYZXNAOHMKRDGL-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351181 SCANS=8154 61.680229 1905.906372 69.691048 2228.501221 92.552567 5858.619629 102.307564 2194.833984 121.064934 396068.90625 122.068321 34621.488281 126.730431 2230.317627 130.065521 5442.617676 158.057571 14483.606445 159.041229 2565.540039 160.085007 2464.326416 175.098328 3799.861572 176.068405 5381.216797 186.474609 2250.618896 202.048523 2553.716797 248.10556 5357.820801 265.703278 2225.2771 278.258606 10121.415039 292.095062 5837.295898 308.125458 3293.394775 324.120056 151072.734375 324.264557 7668.299805 END IONS BEGIN IONS TITLE=CCMSLIB00016351182 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C13H19NO3/c1-9(2)12(13(15)16)14-8-10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3,(H,15,16) INCHIAUX=SJNGWCBEDGYKFD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351182 SCANS=8155 50.016079 111007.421875 50.306801 89466.71875 51.023941 183134.234375 52.03178 224781.765625 53.039539 128465.875 54.48922 100564.585938 57.55888 88236.53125 58.875641 85638.484375 65.039223 126927.289062 71.832581 112105.328125 75.134903 107217.429688 77.039383 273688.84375 78.046967 1098292.25 91.054573 862696.4375 92.552429 196344.453125 95.049438 557810.375 105.04483 126185.1875 106.041702 409046.46875 120.420273 263070.65625 121.024353 114711.960938 121.031464 329624.0 121.035896 484584.9375 121.04657 2431302.5 121.050697 1670952.375 121.06488 361171328.0 121.079224 2252163.0 121.083 2267619.25 121.088509 908337.5 121.093071 351927.6875 121.102791 438315.78125 121.714447 210415.828125 122.06797 1644245.375 123.070908 1483553.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351183 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_p-Anisaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNC(C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C13H19NO3/c1-9(2)12(13(15)16)14-8-10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3,(H,15,16) INCHIAUX=SJNGWCBEDGYKFD-UHFFFAOYSA-N PUBMED=p-Anisaldehyde_Amine_batch1_P1_A9.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351183 SCANS=8156 51.024109 364925.5 71.136711 329137.53125 77.039169 733236.8125 78.046768 1938362.125 89.038307 538737.625 91.054283 1797148.875 91.401749 349510.125 92.549004 716615.6875 95.049377 1133403.5 104.474709 360515.9375 105.045662 396610.8125 106.04171 552988.375 121.031212 843113.1875 121.046638 4817419.5 121.050713 3272295.0 121.06488 702602048.0 121.079308 4391877.5 121.083168 4347113.5 121.088303 1939034.5 121.103218 634888.6875 121.208038 293282.40625 122.067902 513402.28125 131.416077 350444.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351184 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Heptanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)Nc1ccc(OC)cc1 INCHI=InChI=1S/C14H23NO/c1-4-5-6-7-12(2)15-13-8-10-14(16-3)11-9-13/h8-12,15H,4-7H2,1-3H3 INCHIAUX=CDWWIBGPKZMTJG-UHFFFAOYSA-N PUBMED=2-Heptanone_Amine_batch4_P4_E2.mzML:scan:257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351184 SCANS=8157 50.117531 13723.476562 55.545231 45977.316406 57.070751 79986.039062 73.466949 16428.71875 73.714828 15552.137695 75.072479 17833.115234 76.158203 15974.449219 87.963203 15765.666992 92.552757 89982.265625 94.833801 18391.779297 95.049637 20455.539062 104.496323 14807.842773 106.065773 22932.076172 107.048592 15993.586914 109.052673 48790.453125 110.060333 1852915.5 111.044289 29221.673828 122.053307 30251.232422 122.060097 1444277.875 139.417984 17534.546875 141.040024 15640.823242 148.088348 58025.855469 148.112091 45943.382812 154.697311 17611.707031 164.106888 195214.609375 165.11467 3423312.75 166.122482 5853089.5 179.129623 18573.714844 222.127014 43682.367188 222.139725 148716.25 222.149124 104136.273438 222.184937 18761786.0 222.221115 98339.335938 222.230225 126718.984375 222.242844 52172.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016351185 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20(22)23/h19,21H,3-18H2,1-2H3,(H,22,23) INCHIAUX=MPWBLAYMVJLPKZ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351185 SCANS=8158 50.36874 18507.072266 54.300499 18883.539062 57.070179 401520.96875 57.073158 43210.65625 58.065311 345860.4375 70.087952 18865.992188 70.577179 41795.773438 70.58049 30050.996094 71.085571 487945.625 71.089752 30201.714844 74.42025 19638.896484 82.078087 44888.054688 82.082138 26728.082031 85.101753 473703.125 86.465508 21569.582031 90.037102 51383.308594 90.055496 989726.8125 90.060623 42429.3125 92.546822 31751.939453 92.553543 133433.8125 104.052856 59601.90625 143.592606 24947.306641 153.780945 22396.636719 187.536591 24127.539062 195.447906 25665.019531 204.183121 22762.310547 204.203415 21845.302734 266.28183 25986.671875 268.2995 96040.3125 282.250092 184982.015625 282.263489 142234.40625 282.315155 26587244.0 282.365143 117857.773438 282.380371 176924.03125 282.58844 29670.490234 294.314209 117105.71875 300.271698 556768.125 328.23822 202470.1875 328.256226 136902.046875 328.320709 31751592.0 328.385712 115424.445312 328.402374 196263.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351186 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C20H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20(22)23/h19,21H,3-18H2,1-2H3,(H,22,23) INCHIAUX=MPWBLAYMVJLPKZ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351186 SCANS=8159 50.153809 2701.937012 51.637039 2372.942871 55.506569 3041.847656 57.07082 155618.15625 58.065979 136883.34375 58.070301 3448.799561 69.070557 6666.493652 70.577454 18147.796875 71.082481 9597.203125 71.086281 191266.4375 76.00499 3839.918945 81.07045 3379.532471 82.078331 20151.117188 83.085953 5120.782227 85.101753 144383.03125 88.041191 3293.255371 88.126419 3636.880615 90.055458 340437.28125 90.059708 4637.652344 92.550537 7899.513184 92.556343 3974.779541 94.748711 3272.97168 97.101707 3436.339111 99.117104 5058.093262 105.614479 3557.90625 111.116501 3687.017578 122.132751 3915.619629 128.071259 18700.630859 130.085892 5119.292969 226.18045 11310.876953 254.175629 4457.699707 268.227722 17601.832031 272.185486 46304.683594 280.031555 3942.259766 282.249451 72702.820312 282.263519 49550.859375 282.315125 8344755.5 282.365509 32087.228516 282.380554 58992.453125 282.398773 20871.210938 284.63147 4954.719727 286.239197 17438.669922 296.217804 4876.23877 310.27475 7057.064453 310.31192 5295.67041 328.167755 8795.301758 328.255432 106158.0625 328.320465 9703891.0 328.384552 35518.371094 328.402222 67151.921875 328.42511 23322.658203 328.44809 11359.740234 331.216431 3834.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016351187 PEPMASS=413.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-23(25)27-20-17-18-21(24)22(28)29/h21H,2-20,24H2,1H3,(H,28,29)(H3,25,26,27) INCHIAUX=YRSLILXZWMWPDR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351187 SCANS=8160 50.494549 43450.949219 50.912491 51703.503906 54.60701 43144.460938 60.056511 1331159.875 66.571709 47466.984375 70.065933 1793943.875 71.086067 70907.90625 72.081482 581540.5 84.08107 115785.195312 85.10157 69946.898438 92.551147 120898.484375 97.076683 251211.90625 98.060097 233963.90625 103.343964 56256.5625 112.079712 52390.878906 112.087273 1818062.5 113.071449 253918.890625 113.078148 58484.921875 114.094772 116938.953125 114.102837 3025351.75 116.070831 838515.875 118.086143 233721.875 129.101471 55092.5625 130.088043 87810.835938 130.097534 1821724.375 132.335144 52405.421875 140.081833 112729.359375 158.0923 3956683.0 158.103226 55138.039062 158.112045 73001.523438 158.118271 52521.882812 207.126236 58463.859375 256.299713 166533.78125 268.299591 10649732.0 276.099274 51626.910156 308.330688 6184010.5 310.346375 7777832.5 314.317566 55865.035156 336.325989 114871.953125 350.351654 108514.460938 352.369843 114293.359375 353.351685 273227.0625 354.336243 15428867.0 355.338074 439355.71875 362.532928 54321.121094 367.378662 277188.34375 369.394714 555594.75 377.984192 61801.171875 385.204437 58080.601562 395.373688 555146.5 396.357239 557382.1875 413.267914 143894.6875 413.382477 33437856.0 413.477753 80595.476562 413.498077 217615.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016351188 PEPMASS=413.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-23(25)27-20-17-18-21(24)22(28)29/h21H,2-20,24H2,1H3,(H,28,29)(H3,25,26,27) INCHIAUX=YRSLILXZWMWPDR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351188 SCANS=8161 60.056469 7952709.0 69.865891 196116.40625 70.065887 10715544.0 70.069427 401555.59375 71.049507 240364.21875 72.081573 3007682.0 84.081017 755051.9375 85.101486 358883.125 86.557564 224336.140625 92.551613 892587.25 97.076553 1414136.375 98.060493 1261699.0 103.344414 301996.65625 103.965141 242308.125 112.079651 304037.40625 112.087196 9294082.0 113.070793 920808.875 114.102837 14803473.0 116.062782 317222.875 116.070778 5729608.0 125.573624 276316.625 130.097473 10442642.0 140.08107 544184.25 158.092285 20355850.0 158.103409 270618.625 256.299805 1249967.125 308.330627 36826940.0 310.346344 41863112.0 335.341492 348927.71875 336.325989 555060.0 352.368744 957037.625 353.351166 1938128.0 354.336121 77823872.0 367.377563 744582.4375 369.394562 3218597.0 395.375214 2405432.75 396.357941 2812836.25 413.384399 126648480.0 413.498383 923604.0625 427.304596 268790.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351189 PEPMASS=413.385 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(22(28)29)18-17-20-27-23(24)25/h21,26H,2-20H2,1H3,(H,28,29)(H4,24,25,27) INCHIAUX=JTFYCEGLVHOPEA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351189 SCANS=8162 50.494549 43450.949219 50.912491 51703.503906 54.60701 43144.460938 60.056511 1331159.875 66.571709 47466.984375 70.065933 1793943.875 71.086067 70907.90625 72.081482 581540.5 84.08107 115785.195312 85.10157 69946.898438 92.551147 120898.484375 97.076683 251211.90625 98.060097 233963.90625 103.343964 56256.5625 112.079712 52390.878906 112.087273 1818062.5 113.071449 253918.890625 113.078148 58484.921875 114.094772 116938.953125 114.102837 3025351.75 116.070831 838515.875 118.086143 233721.875 129.101471 55092.5625 130.088043 87810.835938 130.097534 1821724.375 132.335144 52405.421875 140.081833 112729.359375 158.0923 3956683.0 158.103226 55138.039062 158.112045 73001.523438 158.118271 52521.882812 207.126236 58463.859375 256.299713 166533.78125 268.299591 10649732.0 276.099274 51626.910156 308.330688 6184010.5 310.346375 7777832.5 314.317566 55865.035156 336.325989 114871.953125 350.351654 108514.460938 352.369843 114293.359375 353.351685 273227.0625 354.336243 15428867.0 355.338074 439355.71875 362.532928 54321.121094 367.378662 277188.34375 369.394714 555594.75 377.984192 61801.171875 385.204437 58080.601562 395.373688 555146.5 396.357239 557382.1875 413.267914 143894.6875 413.382477 33437856.0 413.477753 80595.476562 413.498077 217615.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016351190 PEPMASS=413.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Heptadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C23H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-21(22(28)29)18-17-20-27-23(24)25/h21,26H,2-20H2,1H3,(H,28,29)(H4,24,25,27) INCHIAUX=JTFYCEGLVHOPEA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351190 SCANS=8163 60.056469 7952709.0 69.865891 196116.40625 70.065887 10715544.0 70.069427 401555.59375 71.049507 240364.21875 72.081573 3007682.0 84.081017 755051.9375 85.101486 358883.125 86.557564 224336.140625 92.551613 892587.25 97.076553 1414136.375 98.060493 1261699.0 103.344414 301996.65625 103.965141 242308.125 112.079651 304037.40625 112.087196 9294082.0 113.070793 920808.875 114.102837 14803473.0 116.062782 317222.875 116.070778 5729608.0 125.573624 276316.625 130.097473 10442642.0 140.08107 544184.25 158.092285 20355850.0 158.103409 270618.625 256.299805 1249967.125 308.330627 36826940.0 310.346344 41863112.0 335.341492 348927.71875 336.325989 555060.0 352.368744 957037.625 353.351166 1938128.0 354.336121 77823872.0 367.377563 744582.4375 369.394562 3218597.0 395.375214 2405432.75 396.357941 2812836.25 413.384399 126648480.0 413.498383 923604.0625 427.304596 268790.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351191 PEPMASS=371.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19(21(25)26)18-20(22)24/h19,23H,2-18H2,1H3,(H2,22,24)(H,25,26) INCHIAUX=BITAWQOXGRSABM-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351191 SCANS=8164 57.068451 25188.498047 57.070881 239388.90625 59.456059 11600.398438 60.045238 869719.875 60.047729 8349.450195 60.049801 17021.242188 60.087002 11934.664062 69.070633 28993.671875 70.029457 13383.522461 70.065872 433317.84375 71.086311 439029.9375 74.024406 186802.578125 76.040138 25274.316406 78.070969 25454.041016 83.086121 62995.230469 84.044968 33254.445312 84.08139 30684.691406 85.101784 406722.25 87.055779 53735.472656 88.02549 20564.953125 88.028793 46463.757812 88.039871 7353154.5 90.156219 13252.883789 92.550392 58096.972656 92.829849 25422.423828 97.101631 58580.003906 99.117104 83734.804688 101.071243 97351.554688 109.255432 15213.995117 111.117157 25397.404297 113.132668 38294.039062 116.034332 112504.609375 116.070808 1027044.25 127.148338 24145.949219 130.05014 24391.558594 133.06102 79322.648438 141.163574 24399.970703 256.299469 364058.375 266.283325 201347.59375 282.315002 135319.609375 283.31134 19381.304688 308.29425 168262.109375 308.330872 669911.1875 312.192871 24076.804688 312.214355 72970.515625 312.229095 57705.921875 312.289185 10424694.0 312.34903 57233.417969 312.364624 72324.164062 325.320862 3354683.25 326.305176 57122.574219 326.339722 20601.515625 336.289062 24917.744141 353.352295 486772.09375 354.298889 1674646.625 354.336792 1353165.5 371.228668 96896.289062 371.248291 75230.96875 371.325897 15263407.0 371.362732 875793.625 371.426056 85667.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351192 PEPMASS=393.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-19(21(25)26)18-20(22)24/h19,23H,2-18H2,1H3,(H2,22,24)(H,25,26) INCHIAUX=BITAWQOXGRSABM-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351192 SCANS=8165 51.19952 1949.016113 57.199051 1941.38501 57.494591 1993.508545 66.392151 2243.159668 92.550377 9465.256836 92.555687 3671.288574 108.005188 2709.167236 110.021149 3363.917236 120.988777 7280.604004 121.064217 4897.318359 138.015991 105036.101562 138.052109 23392.193359 195.83287 2834.110596 200.163208 5476.003906 208.318405 2456.339111 224.234451 4728.047852 225.496094 2442.331055 264.724274 2695.164062 290.281494 85660.960938 290.468872 2799.118164 300.726074 2582.806885 308.292786 20937.890625 331.306702 3145.832764 334.271088 132914.84375 348.334259 5935.163574 349.31485 10276.066406 354.151154 2499.019775 375.291443 4846.903809 375.333405 3816.790527 376.318481 13772.59668 393.305817 417150.75 393.405365 4910.08252 394.338318 4271.6875 414.937653 2579.563965 417.6138 2760.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016351193 PEPMASS=372.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19(21(25)26)18-20(23)24/h19,22H,2-18H2,1H3,(H,23,24)(H,25,26) INCHIAUX=GMPJULGKEHTHOD-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351193 SCANS=8166 51.23885 3842.394287 52.242168 4407.669434 52.908218 4193.512207 57.06839 7178.711914 57.070869 81750.648438 60.04229 6998.998535 60.045238 103621.617188 70.065903 84486.3125 71.069138 12742.601562 71.086273 126352.390625 72.089638 5359.775879 74.024368 60897.753906 83.086143 15630.172852 83.340027 4700.48877 84.044868 27856.544922 85.101738 118016.46875 86.10508 8611.984375 88.039848 1310725.875 89.043159 45148.636719 92.55368 18787.722656 93.075813 9658.948242 96.204948 4958.650879 97.10141 13061.774414 97.128448 5342.358398 99.116943 13303.517578 102.055267 95593.21875 111.11673 7743.371094 113.132431 9584.483398 116.034523 91998.921875 116.070808 163654.71875 117.074249 45975.71875 118.833946 5176.692871 122.011719 5108.74707 127.148247 5062.170898 134.034241 4958.730957 134.044647 154016.5 170.888824 5531.764648 176.039368 4937.975098 189.223816 6079.480469 203.959747 5866.659668 256.2995 19259.019531 257.303284 44156.898438 266.283356 20040.050781 267.286072 7947.9375 308.3302 14403.919922 309.300598 11386.871094 309.333954 138761.203125 312.289124 1442505.75 312.319519 18361.529297 313.292542 370793.53125 313.322693 5680.79541 313.329834 11419.070312 325.32193 5695.408691 326.303375 1142301.75 354.355896 99052.921875 355.300873 74438.109375 355.338287 302628.03125 368.865753 7758.512695 372.309448 4634633.5 372.365662 138856.3125 372.408234 22268.300781 372.437531 16953.550781 372.460602 8570.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016351194 PEPMASS=386.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20(22(26)27)17-18-21(24)25/h20,23H,2-19H2,1H3,(H,24,25)(H,26,27) INCHIAUX=AFIWAKDOTBFIAA-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351194 SCANS=8167 56.42141 2084.633545 57.070641 8659.489258 59.55888 2325.766846 62.889469 2162.810059 69.054527 2272.631592 69.058838 2123.656494 70.065781 4452.374023 71.086113 10112.320312 83.69278 3108.577637 84.045029 66389.304688 84.076233 4601.391113 84.081367 107400.867188 85.028877 6427.270996 85.079628 3349.444336 85.084686 25644.371094 85.101631 8000.530762 85.946968 2280.372803 86.096817 2432.499268 88.021927 3211.268066 88.039948 2825.76709 92.550667 4308.626953 94.200783 2239.009277 98.060387 57587.402344 98.513458 2607.731934 99.063606 5176.723145 102.055367 14701.037109 103.525322 2361.365723 109.063568 2705.862305 112.075867 2702.907471 116.070808 6239.62793 130.049866 193284.890625 130.057556 2309.023682 130.086258 118073.851562 131.033432 4496.882812 131.046112 3010.500732 131.053436 34037.675781 131.089722 37673.535156 148.060333 8387.526367 200.163773 3347.4646 256.299591 14392.337891 257.302856 15690.293945 294.314667 4649.90625 309.334534 3134.154541 322.309845 42018.296875 322.344666 6320.638184 323.312622 57113.46875 323.349792 98668.9375 326.287292 8079.736328 327.30722 7730.162598 340.318909 199118.796875 341.359802 33935.828125 350.303436 18728.466797 368.315125 49920.519531 368.369354 13985.522461 369.317169 130323.5 369.355865 163683.71875 369.424133 4181.222168 384.355316 2705.917725 386.328033 554005.5 386.382263 340477.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016351195 PEPMASS=385.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20(22(26)27)17-18-21(23)25/h20,24H,2-19H2,1H3,(H2,23,25)(H,26,27) INCHIAUX=ARZLARJWFXVIQX-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351195 SCANS=8168 56.050449 67815.84375 57.070831 198758.25 60.04512 24280.087891 61.022949 21597.222656 65.864227 20875.916016 66.453773 20301.017578 66.688042 21979.697266 70.065811 179210.828125 71.086319 195932.3125 73.015427 24140.724609 74.060493 41376.453125 84.044968 756160.9375 84.071007 42015.722656 84.081352 6457597.5 85.028999 51341.03125 85.065376 53776.644531 85.101677 145709.875 86.097061 132281.03125 88.039963 46906.953125 92.077278 24017.052734 92.553871 104614.523438 94.065582 26336.087891 95.04969 57730.949219 96.080963 27856.019531 96.342644 31400.751953 98.060448 759611.6875 98.096741 106907.929688 100.07618 56093.5625 101.0793 30622.357422 102.055313 712284.8125 112.075974 254534.09375 112.814529 26746.46875 113.060097 36226.425781 123.535027 25762.169922 128.070541 418546.84375 129.074326 116029.273438 130.04985 4900785.5 130.086212 4812881.5 134.150604 28819.683594 152.182068 28403.347656 161.554199 28726.152344 183.264206 29772.912109 216.285706 23916.580078 240.268265 245763.71875 256.299316 922719.3125 266.284485 29835.886719 294.315247 70719.046875 307.319336 35300.242188 308.330688 333017.59375 322.309082 1945707.25 322.345795 7634946.0 324.36261 139094.171875 325.321106 127910.054688 326.265442 51693.078125 326.304718 1206976.5 326.337769 33978.953125 335.340851 82872.585938 339.336548 842998.8125 339.374115 95055.234375 340.356842 907440.5 343.320435 28085.140625 349.356659 143022.03125 353.281097 37539.390625 353.322296 286944.84375 357.335724 67569.945312 367.321777 52681.191406 367.36795 1123684.25 368.312866 3139033.25 368.351013 13328407.0 368.425079 128267.085938 368.443665 98519.195312 385.339233 6034454.5 385.377686 12075464.0 385.45694 142022.15625 385.477997 142149.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016351196 PEPMASS=385.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C22H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20(22(26)27)17-18-21(23)25/h20,24H,2-19H2,1H3,(H2,23,25)(H,26,27) INCHIAUX=ARZLARJWFXVIQX-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351196 SCANS=8169 57.070889 45364.058594 67.054848 5729.896484 70.065659 25008.533203 71.086349 48583.050781 80.447144 6402.431152 84.044983 390656.46875 84.050148 14313.999023 84.08139 645024.75 84.085564 11706.097656 85.028938 19605.455078 85.06543 6530.076172 85.101677 45551.109375 86.060547 9561.880859 86.096779 11707.515625 92.551773 29217.314453 98.060478 409446.0625 98.096764 10420.258789 98.633904 7816.365234 102.055473 49769.289062 107.357857 6247.685059 112.039932 7824.219727 112.07592 14897.844727 130.029785 15075.364258 130.049911 2342714.5 130.070572 9679.319336 130.078415 8463.360352 130.086288 630822.25 140.334213 7224.844727 147.894989 6084.304199 177.197495 8237.703125 181.89917 6636.102051 256.29953 157491.59375 256.325195 11987.420898 280.298737 9789.166992 294.314606 35516.703125 296.324219 7415.282715 308.331329 24859.675781 322.273071 6342.170898 322.310333 961610.375 322.346924 481230.40625 324.363403 11736.154297 326.304901 49338.789062 339.336487 424709.59375 340.320435 29111.363281 340.356567 157774.890625 340.418182 7505.229004 344.316345 10125.566406 349.358063 7798.10498 367.369415 84161.617188 368.315582 1971233.375 368.353912 781907.625 368.413666 13817.313477 368.422485 14830.526367 385.241882 20100.773438 385.341919 2897402.25 385.380615 1282246.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351197 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(21)22/h20H,2-18H2,1H3,(H,21,22) INCHIAUX=JWOHXJRCRAKAAC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351197 SCANS=8170 57.070789 507365.625 59.08699 21005.240234 65.891083 23527.314453 71.08625 560479.25 76.039993 1023925.25 78.575127 30168.152344 85.097214 35195.109375 85.101723 466268.90625 85.272247 19557.099609 92.550743 34577.28125 98.415176 21609.017578 100.408928 22115.582031 235.814133 23374.513672 268.299408 4071197.75 311.630554 30398.078125 314.228607 149954.328125 314.244049 108069.953125 314.304749 21195794.0 314.365295 137648.703125 314.380157 149727.265625 317.01535 25802.542969 END IONS BEGIN IONS TITLE=CCMSLIB00016351198 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19(21)22/h20H,2-18H2,1H3,(H,21,22) INCHIAUX=JWOHXJRCRAKAAC-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351198 SCANS=8171 57.070782 2430025.75 63.911461 131235.171875 71.083023 199150.53125 71.086327 2311180.5 76.040001 4669225.5 78.575302 386402.34375 85.101738 2104000.75 92.549637 689322.6875 92.555908 275310.875 124.990807 137580.40625 147.501175 176748.421875 224.97818 174791.390625 234.507751 151266.171875 248.700867 170582.046875 268.042999 165947.234375 268.2995 18549212.0 314.228668 836887.5 314.244507 497285.1875 314.304779 110620960.0 314.380341 744224.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351199 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22(27)26-23(21(2)3)24(28)29/h21,23,25H,4-20H2,1-3H3,(H,26,27)(H,28,29)/t23-/m0/s1 INCHIAUX=RXBREHXJMVZDII-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351199 SCANS=8172 56.645111 218172.703125 57.07111 264817.8125 60.053749 206781.28125 60.056419 2467771.75 67.073647 223734.875 70.065849 3909354.75 71.086197 427620.78125 72.078407 241854.1875 72.081482 2704539.75 84.081108 331733.71875 85.101303 227294.21875 92.547813 467635.59375 92.554008 738378.1875 97.07637 536577.625 98.059998 357715.96875 100.017723 186646.46875 112.087143 3072432.25 113.071121 521548.28125 114.102821 5689986.5 116.070702 2175815.5 117.48539 185802.015625 117.494041 257802.6875 118.086327 2842181.75 128.265396 227267.796875 129.101837 748462.1875 130.097443 3716987.75 140.081406 322018.84375 141.065842 234516.046875 158.092194 7363640.5 256.299561 586796.125 268.239166 1065640.125 268.25354 563787.0625 268.299316 139493024.0 268.358643 914013.875 269.304382 261898.96875 308.330505 12769154.0 310.309082 434350.9375 310.346222 15371067.0 310.383362 378651.6875 314.304871 307280.875 336.324799 370168.6875 352.365143 274675.28125 353.351105 669425.1875 354.335968 28457732.0 354.3703 522542.1875 355.338989 597594.25 364.97998 240028.5 367.369263 1371910.875 369.394073 854111.0 395.371582 915007.5 396.356995 1092709.625 413.260132 696365.0 413.375397 148785056.0 413.48999 744953.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351200 PEPMASS=413.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C24H48N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-20-22(27)26-23(21(2)3)24(28)29/h21,23,25H,4-20H2,1-3H3,(H,26,27)(H,28,29)/t23-/m0/s1 INCHIAUX=RXBREHXJMVZDII-QHCPKHFHSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351200 SCANS=8173 56.341801 8725.674805 57.071041 20634.660156 60.056129 41342.3125 60.944939 10943.844727 67.073662 27053.408203 69.082817 9722.134766 70.065903 77143.546875 71.086159 14592.870117 71.618858 10128.136719 72.077881 12618.436523 72.081482 117957.523438 83.085571 13147.125977 85.101387 15697.772461 92.548599 28211.810547 97.101227 17343.277344 103.341003 13551.267578 112.087288 65742.726562 114.102959 81184.023438 116.070343 33099.847656 118.086311 184842.546875 129.102112 60711.050781 130.064728 41754.84375 130.087891 13415.951172 130.097229 52942.054688 132.044266 12202.02832 144.080582 20629.587891 157.076324 22897.205078 158.059708 84006.273438 158.092346 124741.921875 171.091354 39239.96875 175.106567 21415.443359 256.300079 52359.980469 268.222107 27576.826172 268.239349 67406.382812 268.252594 41752.003906 268.299377 9959201.0 268.358734 63310.804688 308.330963 198253.859375 310.345764 261617.515625 314.303345 20217.521484 315.706329 12528.578125 329.323944 40012.433594 336.325928 15923.731445 353.350983 20600.541016 354.292114 21231.365234 354.335999 540506.4375 367.367828 109812.476562 369.395355 17012.875 395.341278 1474157.25 396.355316 25822.435547 413.227814 21368.246094 413.257751 44983.878906 413.373932 8120399.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351201 PEPMASS=394.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C23H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-22(23(27)28)18-21-19-24-20-26-21/h19-20,22,25H,2-18H2,1H3,(H,24,26)(H,27,28) INCHIAUX=BKRLJOVMIGRZQB-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351201 SCANS=8174 54.92598 129674.640625 57.728271 148850.03125 68.448807 158713.96875 81.980652 165167.796875 83.060966 13946495.0 83.10746 156290.9375 85.101738 195052.484375 87.082336 356814.03125 92.551041 595623.9375 93.045212 327726.25 95.060806 4297134.5 97.386147 162264.984375 98.583076 268361.09375 109.063828 426280.34375 110.071487 4096536.0 111.055702 338006.09375 120.265106 155636.734375 124.087021 5975147.5 139.05043 348170.625 141.210159 161056.1875 152.703476 167684.03125 156.076355 228799.9375 197.149963 180010.5625 230.040878 170975.78125 231.188843 158963.765625 254.284073 992752.5 256.299164 532258.3125 266.283112 200864.84375 268.300232 892721.0 331.310181 274571.125 348.171265 238802.109375 348.247589 1285438.5 348.266235 707027.1875 348.336731 161478800.0 348.407837 916295.5 348.424927 1168953.125 349.344666 255899.140625 350.352325 14857395.0 376.329987 971024.6875 394.234222 977262.3125 394.342194 136612624.0 394.449097 796790.4375 406.790161 203173.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016351202 PEPMASS=394.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C23H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-22(23(27)28)18-21-19-24-20-26-21/h19-20,22,25H,2-18H2,1H3,(H,24,26)(H,27,28) INCHIAUX=BKRLJOVMIGRZQB-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351202 SCANS=8175 73.016411 207261.75 78.052567 199656.9375 82.053436 347594.75 83.060966 24664222.0 83.068222 318655.28125 83.596809 190306.671875 87.082382 410371.875 92.548683 657584.5625 92.554993 547584.3125 93.04483 281717.65625 95.060867 7113073.0 96.402924 186427.046875 98.583504 363932.625 109.063782 782376.3125 110.071587 6956496.5 111.05545 502872.28125 124.07782 350209.1875 124.08696 8635431.0 139.050034 384216.78125 156.076523 417019.4375 254.283585 1362605.625 256.300049 951725.6875 266.282288 546916.625 268.299835 2125774.75 312.291748 316023.0625 331.309235 320419.34375 336.930145 231168.171875 345.222595 414084.5625 348.222778 700204.3125 348.248779 1800124.375 348.266052 1653014.875 348.336731 265329872.0 348.407776 1329813.25 348.425751 1782608.5 348.450867 558506.0625 350.317749 390409.96875 350.352325 25999508.0 351.494507 316978.0625 376.333527 1564555.75 390.593536 287392.09375 394.235291 1410062.125 394.259613 1157648.0 394.342224 212127824.0 394.449738 1285079.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351203 PEPMASS=394.343 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C23H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-22(23(27)28)18-21-19-24-20-26-21/h19-20,22,25H,2-18H2,1H3,(H,24,26)(H,27,28) INCHIAUX=BKRLJOVMIGRZQB-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:4468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351203 SCANS=8176 57.070721 3174.386719 71.086197 5274.213379 71.157463 2403.109619 71.764709 2181.838379 83.061089 37546.707031 89.060287 66839.71875 90.59314 2173.674805 92.552361 8395.966797 95.060883 13646.075195 107.070511 9042.923828 110.071533 8400.529297 124.086937 13602.170898 127.282547 2562.448975 133.085922 56874.964844 149.023376 13187.554688 151.096497 12408.116211 170.343063 2730.471191 177.111771 12076.011719 195.122696 163608.5625 195.136734 2997.85791 227.200256 4497.402344 254.285461 3111.046143 268.300659 2459.915039 348.336884 411500.75 350.352325 33753.703125 377.325195 7876.870117 394.343506 303887.40625 394.385773 2727.440186 END IONS BEGIN IONS TITLE=CCMSLIB00016351204 PEPMASS=416.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Heptadecanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C23H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-22(23(27)28)18-21-19-24-20-26-21/h19-20,22,25H,2-18H2,1H3,(H,24,26)(H,27,28) INCHIAUX=BKRLJOVMIGRZQB-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351204 SCANS=8177 51.580379 2044.957642 53.138691 2258.743652 55.356979 2484.347168 59.18821 2549.463135 70.06572 5890.774902 71.068787 2992.4646 78.078934 2596.563721 78.111038 2044.084961 104.079231 5012.708008 106.638847 2335.265137 114.102272 3400.678955 117.034279 3586.970459 117.042519 72043.179688 120.089043 3030.795654 132.053207 75041.289062 132.080383 2893.965088 133.02861 4089.462402 133.03746 59879.582031 133.060867 26744.564453 134.069092 6885.66748 142.086548 2993.705078 148.816513 2609.164795 160.060623 3122.668701 161.031799 6930.046875 161.690216 2838.071777 170.190384 3030.508545 198.459579 2863.690674 198.643143 2440.388916 217.515411 2781.938232 269.302734 10673.213867 270.306702 10111.873047 271.309357 8537.634766 279.092987 6753.764648 290.282654 13655.678711 300.707397 2694.563477 309.335144 6590.807129 310.337738 4791.625 311.34314 13418.445312 312.357269 9281.009766 313.355988 12230.041016 322.303558 3202.716797 334.271057 10446.900391 348.336884 6572.297363 356.219269 3246.793701 356.338562 16713.529297 357.345306 38382.492188 358.344971 5354.79834 370.315094 14324.551758 372.333893 17519.0625 376.31778 5030.381836 388.330902 2750.388672 398.312286 30727.191406 399.367676 4322.839844 416.176117 3805.146729 416.323853 1249076.625 416.386292 91408.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016351205 PEPMASS=356.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C21H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20-17-19-24-21(20)23/h20,22H,2-19H2,1H3/t20-/m0/s1 INCHIAUX=SCNNGAMDXPBBJB-FQEVSTJZSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351205 SCANS=8178 52.895149 4917.273438 56.050449 65767.257812 57.07093 38857.898438 65.421516 5566.085938 66.987312 7263.192871 69.070503 7683.480469 70.065727 12657.788086 71.086258 55854.640625 72.081169 9114.526367 73.011322 36797.359375 76.365891 5146.112793 82.073463 23806.488281 83.085838 11749.90918 84.081383 7538.37207 85.101662 49354.898438 89.072861 14468.463867 89.904427 5153.521973 90.037697 475387.6875 90.04306 8599.591797 92.553558 25638.957031 101.006027 58752.945312 104.04612 8901.658203 104.053162 293037.6875 114.03727 19121.611328 116.052711 18098.484375 117.736763 5914.268555 118.032227 124620.914062 118.884972 6920.907715 126.127586 7882.439941 154.587189 6055.852051 155.143112 6668.606445 158.15358 6881.077148 164.763245 6252.204102 174.130157 10694.65332 226.252487 15244.02832 254.284286 15749.311523 256.299561 15450.943359 266.283752 14656.798828 279.646667 6913.605469 282.314667 64015.761719 294.315063 733731.625 296.331299 56657.761719 300.325958 10850.378906 325.456543 14844.223633 328.197418 30289.314453 328.221313 84222.765625 328.238647 73535.03125 328.302704 12325874.0 328.366455 54836.789062 328.384308 71044.234375 331.188568 12530.632812 338.287048 159890.375 356.205444 36558.871094 356.297577 5270651.5 356.337036 100189.46875 356.346039 126425.289062 356.385834 35330.5625 356.418579 117621.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016351206 PEPMASS=356.298 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C21H41NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-20-17-19-24-21(20)23/h20,22H,2-19H2,1H3/t20-/m0/s1 INCHIAUX=SCNNGAMDXPBBJB-FQEVSTJZSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351206 SCANS=8179 53.51059 145920.0 56.021599 145479.640625 56.050468 1779061.25 57.07098 1400561.75 61.01136 190509.453125 70.065826 886758.3125 71.086319 2016497.25 72.081673 908103.0 73.011269 962901.5 82.073883 622017.0 82.078087 183953.328125 83.085861 195847.671875 84.081482 343401.375 85.09697 261115.171875 85.1017 1923543.875 86.096786 493390.75 90.037689 14069575.0 90.042236 210668.6875 92.548347 358494.75 92.554314 427014.5625 97.101448 230540.921875 100.022072 206675.71875 101.005859 2379724.0 104.053169 8553802.0 104.059158 141957.703125 104.060387 234144.015625 114.037247 378685.28125 116.05262 263633.5 118.032257 3021452.75 118.086014 472228.1875 167.095932 180340.015625 186.665359 167214.875 195.148621 181693.046875 237.507401 205429.21875 254.283478 619093.5 256.299438 442316.90625 266.282623 243757.6875 282.315948 1260552.5 285.259399 374672.25 294.315033 20289188.0 294.349152 452906.0 304.300537 223978.859375 308.330475 2582008.5 309.333496 1941488.625 310.343842 39128560.0 315.306335 234417.796875 325.454987 325726.03125 328.220612 1881187.875 328.302643 343584192.0 328.365631 2078873.5 328.384064 2192603.0 328.430145 585343.8125 328.476196 362613.3125 338.286621 4764176.0 356.297058 135896160.0 356.344849 66268852.0 356.438293 409135.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351207 PEPMASS=370.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23(25)26)21(3)5-2/h21-22,24H,4-20H2,1-3H3,(H,25,26)/t21-,22-/m0/s1 INCHIAUX=NHYCFCKAMJILSK-VXKWHMMOSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351207 SCANS=8180 53.56134 2317.153076 54.97303 2488.737061 57.070969 10338.477539 57.931389 2658.548584 63.24192 2453.34668 69.067642 2670.310059 69.070976 11820.386719 71.086472 11116.208984 81.089157 5862.73291 85.102226 8152.429688 86.09697 88369.71875 88.069649 2646.219971 90.037933 5887.828613 92.552917 17099.412109 92.590111 4273.661621 100.11248 32412.582031 100.117996 2767.549805 104.053284 18909.896484 126.128242 6644.154297 127.882423 3094.008057 132.102203 15442.297852 177.120972 3403.848389 256.299866 5987.30127 268.299164 4658.762207 282.315125 6000.162598 296.331848 5696.523438 308.295288 5646.582031 308.330048 7734.531738 310.345093 5959.655273 314.303558 9050.026367 324.282623 16314.696289 324.361938 2445554.25 324.423584 9566.087891 324.442261 16828.361328 342.318359 170293.765625 370.27005 13759.575195 370.31601 154126.453125 370.366974 1839851.0 370.463928 14262.012695 END IONS BEGIN IONS TITLE=CCMSLIB00016351208 PEPMASS=370.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C23H47NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23(25)26)21(3)5-2/h21-22,24H,4-20H2,1-3H3,(H,25,26)/t21-,22-/m0/s1 INCHIAUX=NHYCFCKAMJILSK-VXKWHMMOSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351208 SCANS=8181 57.07045 16178.24707 61.35947 5115.489258 69.070358 15513.878906 71.085808 20613.552734 72.668571 5159.919434 73.292877 4941.667969 81.088768 8181.01123 85.101448 18906.148438 86.096977 171586.359375 92.553017 27151.201172 92.589897 7550.398438 100.112503 56973.191406 111.882339 5870.445312 128.070419 13570.374023 132.101334 25220.414062 133.271683 5939.15918 256.299347 12961.378906 268.299988 7814.061035 296.332306 7452.070801 324.282898 27510.650391 324.297668 21069.238281 324.361908 5016872.0 324.423279 19064.683594 324.44223 36195.046875 342.319366 21366.769531 352.319763 28671.353516 352.358643 9464.832031 370.332947 171520.5625 370.367401 4560210.5 370.445404 22829.482422 370.464935 35404.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016351209 PEPMASS=385.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22(23(26)27)19-16-17-20-24/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=GSCNITUJJWEAQR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351209 SCANS=8182 52.75951 49234.65625 57.070728 130917.828125 61.48811 45181.300781 63.441681 45375.25 70.065857 141525.6875 70.434937 48288.535156 71.08638 147872.953125 84.045036 202853.1875 84.081383 11709648.0 84.091927 69770.867188 85.065376 113364.8125 85.101807 168367.625 86.097076 278667.34375 92.086693 57405.0 92.552757 231581.84375 94.064568 53071.230469 95.049767 97861.257812 98.060661 155511.90625 98.096817 181736.078125 102.055473 184048.53125 102.376717 59263.347656 109.280327 58008.207031 112.076134 382132.9375 113.059776 58557.417969 128.070969 136555.46875 130.049896 1087162.25 130.078323 157353.96875 130.086273 10954530.0 154.197159 62651.96875 185.186768 53618.285156 239.927231 49405.816406 248.506027 65800.890625 256.299438 1576862.0 266.142151 62680.996094 281.730133 60209.054688 282.314636 64219.933594 300.168304 56258.878906 308.3302 387137.09375 322.270416 79694.320312 322.312317 532279.875 322.346161 12645390.0 324.361847 272250.875 326.304138 442051.625 335.343109 132099.484375 339.338104 165506.25 339.374939 122649.546875 340.324829 46165.527344 340.356903 2581417.75 340.398773 93995.40625 349.357635 234431.171875 353.322693 105361.179688 367.367981 1980315.0 368.352051 23512010.0 385.184692 71651.78125 385.378967 31771300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351210 PEPMASS=385.381 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22(23(26)27)19-16-17-20-24/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=GSCNITUJJWEAQR-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351210 SCANS=8183 50.335999 31777.580078 56.050461 33687.976562 57.07095 276128.1875 59.993259 29073.675781 70.065758 92903.28125 70.51107 30951.949219 71.086243 455753.90625 84.044991 3695801.0 84.081291 344525.4375 85.029007 216786.09375 85.10173 317793.9375 85.612984 29091.080078 86.06057 85880.148438 92.07692 34860.957031 92.549011 74136.523438 96.333618 64076.546875 98.060463 3462287.5 102.05542 432433.84375 107.646492 31177.365234 112.039574 75293.0625 114.05584 36449.980469 124.019783 28098.005859 130.029953 126646.914062 130.049911 19212430.0 130.065475 85173.085938 130.070251 131960.828125 130.076233 48138.183594 130.086349 321629.3125 130.094635 57203.960938 148.061584 38246.789062 160.041779 41643.097656 175.376373 33176.394531 251.976624 34483.824219 256.299683 480151.59375 294.315063 357457.78125 322.31012 7599985.5 322.342194 259604.953125 326.304077 74263.101562 339.336517 2900421.25 339.369781 60352.1875 340.320251 222668.59375 340.356598 88968.5625 368.315308 15059123.0 385.238068 142078.515625 385.341614 21515910.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351211 PEPMASS=385.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25-21-18-16-19-22(24)23(26)27/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=JCQJGEHWDATNOH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351211 SCANS=8184 52.75951 49234.65625 57.070728 130917.828125 61.48811 45181.300781 63.441681 45375.25 70.065857 141525.6875 70.434937 48288.535156 71.08638 147872.953125 84.045036 202853.1875 84.081383 11709648.0 84.091927 69770.867188 85.065376 113364.8125 85.101807 168367.625 86.097076 278667.34375 92.086693 57405.0 92.552757 231581.84375 94.064568 53071.230469 95.049767 97861.257812 98.060661 155511.90625 98.096817 181736.078125 102.055473 184048.53125 102.376717 59263.347656 109.280327 58008.207031 112.076134 382132.9375 113.059776 58557.417969 128.070969 136555.46875 130.049896 1087162.25 130.078323 157353.96875 130.086273 10954530.0 154.197159 62651.96875 185.186768 53618.285156 239.927231 49405.816406 248.506027 65800.890625 256.299438 1576862.0 266.142151 62680.996094 281.730133 60209.054688 282.314636 64219.933594 300.168304 56258.878906 308.3302 387137.09375 322.270416 79694.320312 322.312317 532279.875 322.346161 12645390.0 324.361847 272250.875 326.304138 442051.625 335.343109 132099.484375 339.338104 165506.25 339.374939 122649.546875 340.324829 46165.527344 340.356903 2581417.75 340.398773 93995.40625 349.357635 234431.171875 353.322693 105361.179688 367.367981 1980315.0 368.352051 23512010.0 385.184692 71651.78125 385.378967 31771300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351212 PEPMASS=385.381 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C23H48N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-25-21-18-16-19-22(24)23(26)27/h22,25H,2-21,24H2,1H3,(H,26,27) INCHIAUX=JCQJGEHWDATNOH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351212 SCANS=8185 50.335999 31777.580078 56.050461 33687.976562 57.07095 276128.1875 59.993259 29073.675781 70.065758 92903.28125 70.51107 30951.949219 71.086243 455753.90625 84.044991 3695801.0 84.081291 344525.4375 85.029007 216786.09375 85.10173 317793.9375 85.612984 29091.080078 86.06057 85880.148438 92.07692 34860.957031 92.549011 74136.523438 96.333618 64076.546875 98.060463 3462287.5 102.05542 432433.84375 107.646492 31177.365234 112.039574 75293.0625 114.05584 36449.980469 124.019783 28098.005859 130.029953 126646.914062 130.049911 19212430.0 130.065475 85173.085938 130.070251 131960.828125 130.076233 48138.183594 130.086349 321629.3125 130.094635 57203.960938 148.061584 38246.789062 160.041779 41643.097656 175.376373 33176.394531 251.976624 34483.824219 256.299683 480151.59375 294.315063 357457.78125 322.31012 7599985.5 322.342194 259604.953125 326.304077 74263.101562 339.336517 2900421.25 339.369781 60352.1875 340.320251 222668.59375 340.356598 88968.5625 368.315308 15059123.0 385.238068 142078.515625 385.341614 21515910.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351213 PEPMASS=388.324 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C22H45NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(22(24)25)18-20-26-2/h21,23H,3-20H2,1-2H3,(H,24,25)/t21-/m0/s1 INCHIAUX=MUGGKAGUWPXRML-NRFANRHFSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351213 SCANS=8186 56.05043 786679.25 56.892368 109684.5 57.070911 791276.5 68.93 92229.765625 70.065804 214500.0 71.086327 955651.875 73.011368 952383.0625 77.720207 108165.117188 82.073936 173066.296875 83.086159 134700.09375 85.101784 803658.0 86.52935 103737.03125 90.037727 5414289.0 91.464279 111468.28125 92.547798 226950.203125 92.55407 408449.90625 97.079002 251409.703125 100.022079 716993.625 101.005836 118252.359375 104.053192 3373534.75 108.062782 99295.140625 114.037064 166249.21875 116.053207 130664.835938 118.03257 838183.5625 132.047501 901720.5 133.03157 518740.40625 150.05835 1211476.625 165.318481 127203.09375 197.301773 105224.625 233.056992 109948.695312 256.299927 1035485.125 280.030457 126071.46875 282.316223 528938.0625 294.280243 234137.015625 294.315033 9326877.0 294.348907 220240.875 294.364777 166111.46875 328.149506 122454.953125 328.221924 707970.1875 328.302765 105297064.0 330.40564 124168.5 338.257233 139083.125 338.287079 5082778.0 354.335022 642521.3125 356.295959 914234.8125 370.313507 572552.375 388.21994 875739.75 388.323822 126433344.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351214 PEPMASS=371.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(22(25)26)18-17-19-23/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=QNYPZQJAMWQDQH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351214 SCANS=8187 50.871361 25282.767578 51.39629 25046.863281 57.070938 224403.234375 60.045219 560771.25 69.070549 58213.855469 70.065857 3180095.25 70.068893 53034.441406 70.697212 22884.367188 71.086273 417561.65625 72.081284 40948.957031 74.024353 107075.835938 83.086288 38166.253906 84.081337 239441.25 85.101738 428479.71875 86.096962 111535.65625 88.039833 5324836.0 88.582199 39391.144531 92.550484 83913.921875 97.101669 59043.484375 98.060516 33822.855469 99.117317 33761.519531 99.554703 28293.501953 101.071426 80244.429688 109.336166 32115.822266 112.683578 25320.078125 113.132782 57641.1875 115.086823 47323.601562 116.034592 74104.929688 116.070763 5474337.0 119.472969 28194.800781 130.049789 79848.40625 130.086655 73408.5 133.060669 48419.886719 139.851181 24958.050781 146.352951 28320.376953 183.298477 25890.617188 256.299347 2085300.5 266.284637 164185.375 282.314697 60059.511719 308.300079 234160.703125 308.330414 8160214.5 308.403931 64474.140625 309.158478 34508.125 310.34729 77749.679688 312.288971 7432796.5 324.362579 260314.28125 325.286255 53609.296875 325.321136 2396807.25 325.365143 4537677.0 326.338104 36295.753906 335.340271 71964.710938 343.321594 103989.320312 353.352356 4940085.5 354.243622 104019.546875 354.299835 1083997.375 354.336182 17022280.0 354.406342 82770.507812 354.427338 114805.382812 371.230347 65754.75 371.325348 11017260.0 371.366058 9870142.0 371.461426 40183.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016351215 PEPMASS=371.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(22(25)26)18-17-19-23/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=QNYPZQJAMWQDQH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351215 SCANS=8188 50.713181 12700.758789 54.96114 12359.512695 57.068329 19115.044922 57.0709 199837.8125 60.045238 725628.1875 62.66618 13175.793945 65.162231 14928.958984 66.145569 13062.475586 69.070717 30477.173828 70.065857 491576.6875 70.06881 13288.259766 71.086327 427218.71875 74.024513 130030.125 76.039993 24494.318359 78.55114 16036.796875 83.086243 43627.617188 84.044853 37275.90625 84.081673 35636.324219 84.693527 13684.954102 85.101723 386118.0625 87.055573 36251.820312 87.826187 13774.03418 88.028793 46136.664062 88.039871 6129610.0 92.551247 43894.011719 92.829659 20195.898438 97.101761 58249.515625 98.060699 16504.759766 99.117416 57070.796875 101.071419 63332.664062 104.021767 15402.988281 108.963303 15986.155273 113.132637 36003.664062 116.034592 97731.984375 116.070824 1044727.1875 123.983032 18001.226562 130.049545 20184.142578 133.061081 64093.890625 155.179367 20048.375 180.895966 17734.476562 256.299561 338857.65625 266.284912 150796.171875 282.314087 86923.171875 306.539398 17395.119141 308.294647 109996.320312 308.33017 800668.9375 312.214508 64090.601562 312.289185 8239261.0 312.34964 28659.949219 312.364746 58123.859375 325.320831 2648310.25 326.304047 35751.640625 353.352203 459320.875 354.298828 1275989.75 354.336761 1343823.75 354.39917 21813.025391 371.228882 92698.507812 371.325775 13184475.0 371.363068 914018.4375 371.426392 63628.960938 371.454468 32307.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016351216 PEPMASS=371.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(22(25)26)18-17-19-23/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=QNYPZQJAMWQDQH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:4471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351216 SCANS=8189 51.824108 1837.208496 52.59317 2529.534912 55.963501 1785.385986 57.070499 1943.657715 62.093571 2158.283447 70.065903 42540.867188 88.039726 9006.05957 91.05793 12813.28125 92.553413 3159.789307 110.54081 2217.067627 114.239502 2372.669678 116.070847 94894.765625 120.862961 2160.600586 129.054459 2583.846191 136.331863 2142.942627 147.065186 6757.520508 226.252457 6614.949707 256.299713 26605.181641 268.262756 14656.800781 273.390961 2621.537109 285.00943 19447.625 303.020172 5962.712402 308.330658 47297.765625 312.288818 16459.972656 325.321747 5587.600098 343.32251 4373.849121 353.352478 33084.109375 354.336151 95493.609375 355.069336 12932.172852 371.27356 4032.284668 371.323334 25495.126953 371.362946 106476.429688 371.403259 3664.51416 371.410797 6275.706055 END IONS BEGIN IONS TITLE=CCMSLIB00016351217 PEPMASS=393.345 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-21(22(25)26)18-17-19-23/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=QNYPZQJAMWQDQH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351217 SCANS=8190 89.358063 2357.459961 92.550293 11529.835938 97.080032 2487.829346 98.333862 2360.910645 111.369301 2396.397461 138.016403 14399.148438 138.042068 4874.929199 138.052444 89447.453125 146.096054 6046.910156 261.091583 2897.874756 276.010559 2593.036865 290.280914 15159.444336 308.290009 3402.44043 308.329437 3226.821533 334.270782 22022.630859 347.323425 4074.19043 348.336456 25423.246094 349.34198 4527.499512 375.334839 15916.476562 376.259308 22204.496094 376.317657 61273.1875 393.214447 3207.375488 393.300873 36785.914062 393.348572 307875.1875 394.341705 18510.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016351218 PEPMASS=371.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-17-18-21(23)22(25)26/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=RXJZBASXYXJHEQ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351218 SCANS=8191 50.871361 25282.767578 51.39629 25046.863281 57.070938 224403.234375 60.045219 560771.25 69.070549 58213.855469 70.065857 3180095.25 70.068893 53034.441406 70.697212 22884.367188 71.086273 417561.65625 72.081284 40948.957031 74.024353 107075.835938 83.086288 38166.253906 84.081337 239441.25 85.101738 428479.71875 86.096962 111535.65625 88.039833 5324836.0 88.582199 39391.144531 92.550484 83913.921875 97.101669 59043.484375 98.060516 33822.855469 99.117317 33761.519531 99.554703 28293.501953 101.071426 80244.429688 109.336166 32115.822266 112.683578 25320.078125 113.132782 57641.1875 115.086823 47323.601562 116.034592 74104.929688 116.070763 5474337.0 119.472969 28194.800781 130.049789 79848.40625 130.086655 73408.5 133.060669 48419.886719 139.851181 24958.050781 146.352951 28320.376953 183.298477 25890.617188 256.299347 2085300.5 266.284637 164185.375 282.314697 60059.511719 308.300079 234160.703125 308.330414 8160214.5 308.403931 64474.140625 309.158478 34508.125 310.34729 77749.679688 312.288971 7432796.5 324.362579 260314.28125 325.286255 53609.296875 325.321136 2396807.25 325.365143 4537677.0 326.338104 36295.753906 335.340271 71964.710938 343.321594 103989.320312 353.352356 4940085.5 354.243622 104019.546875 354.299835 1083997.375 354.336182 17022280.0 354.406342 82770.507812 354.427338 114805.382812 371.230347 65754.75 371.325348 11017260.0 371.366058 9870142.0 371.461426 40183.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016351219 PEPMASS=371.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-17-18-21(23)22(25)26/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=RXJZBASXYXJHEQ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351219 SCANS=8192 50.713181 12700.758789 54.96114 12359.512695 57.068329 19115.044922 57.0709 199837.8125 60.045238 725628.1875 62.66618 13175.793945 65.162231 14928.958984 66.145569 13062.475586 69.070717 30477.173828 70.065857 491576.6875 70.06881 13288.259766 71.086327 427218.71875 74.024513 130030.125 76.039993 24494.318359 78.55114 16036.796875 83.086243 43627.617188 84.044853 37275.90625 84.081673 35636.324219 84.693527 13684.954102 85.101723 386118.0625 87.055573 36251.820312 87.826187 13774.03418 88.028793 46136.664062 88.039871 6129610.0 92.551247 43894.011719 92.829659 20195.898438 97.101761 58249.515625 98.060699 16504.759766 99.117416 57070.796875 101.071419 63332.664062 104.021767 15402.988281 108.963303 15986.155273 113.132637 36003.664062 116.034592 97731.984375 116.070824 1044727.1875 123.983032 18001.226562 130.049545 20184.142578 133.061081 64093.890625 155.179367 20048.375 180.895966 17734.476562 256.299561 338857.65625 266.284912 150796.171875 282.314087 86923.171875 306.539398 17395.119141 308.294647 109996.320312 308.33017 800668.9375 312.214508 64090.601562 312.289185 8239261.0 312.34964 28659.949219 312.364746 58123.859375 325.320831 2648310.25 326.304047 35751.640625 353.352203 459320.875 354.298828 1275989.75 354.336761 1343823.75 354.39917 21813.025391 371.228882 92698.507812 371.325775 13184475.0 371.363068 914018.4375 371.426392 63628.960938 371.454468 32307.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016351220 PEPMASS=371.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-17-18-21(23)22(25)26/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=RXJZBASXYXJHEQ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:4471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351220 SCANS=8193 51.824108 1837.208496 52.59317 2529.534912 55.963501 1785.385986 57.070499 1943.657715 62.093571 2158.283447 70.065903 42540.867188 88.039726 9006.05957 91.05793 12813.28125 92.553413 3159.789307 110.54081 2217.067627 114.239502 2372.669678 116.070847 94894.765625 120.862961 2160.600586 129.054459 2583.846191 136.331863 2142.942627 147.065186 6757.520508 226.252457 6614.949707 256.299713 26605.181641 268.262756 14656.800781 273.390961 2621.537109 285.00943 19447.625 303.020172 5962.712402 308.330658 47297.765625 312.288818 16459.972656 325.321747 5587.600098 343.32251 4373.849121 353.352478 33084.109375 354.336151 95493.609375 355.069336 12932.172852 371.27356 4032.284668 371.323334 25495.126953 371.362946 106476.429688 371.403259 3664.51416 371.410797 6275.706055 END IONS BEGIN IONS TITLE=CCMSLIB00016351221 PEPMASS=393.345 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Heptadecanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C22H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-20-17-18-21(23)22(25)26/h21,24H,2-20,23H2,1H3,(H,25,26) INCHIAUX=RXJZBASXYXJHEQ-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351221 SCANS=8194 89.358063 2357.459961 92.550293 11529.835938 97.080032 2487.829346 98.333862 2360.910645 111.369301 2396.397461 138.016403 14399.148438 138.042068 4874.929199 138.052444 89447.453125 146.096054 6046.910156 261.091583 2897.874756 276.010559 2593.036865 290.280914 15159.444336 308.290009 3402.44043 308.329437 3226.821533 334.270782 22022.630859 347.323425 4074.19043 348.336456 25423.246094 349.34198 4527.499512 375.334839 15916.476562 376.259308 22204.496094 376.317657 61273.1875 393.214447 3207.375488 393.300873 36785.914062 393.348572 307875.1875 394.341705 18510.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016351222 PEPMASS=404.351 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26(28)29)23-24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3,(H,28,29) INCHIAUX=MERKLGPNODZAQS-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351222 SCANS=8195 57.07093 36281.195312 66.071083 5209.129395 67.606087 5398.564453 69.070183 5012.541992 71.086197 44511.140625 79.547867 5127.204102 83.060997 54525.429688 83.085983 9440.074219 85.101761 29685.726562 88.039909 64855.378906 89.584709 8160.084961 89.829872 5583.727539 91.054459 19377.8125 92.548531 12646.363281 92.554527 12507.195312 93.070122 6203.290039 95.060867 13546.62793 101.085747 12412.348633 103.05455 58707.898438 104.052673 6578.083496 105.070107 82887.085938 107.049431 26938.632812 110.071259 20023.714844 117.06971 7245.413086 120.080887 782992.6875 124.086929 23656.458984 125.551857 5498.0625 131.049042 116567.15625 132.080093 4957.686523 133.031815 47453.210938 134.096298 269241.875 137.141357 5766.523438 140.411316 6042.80957 149.026642 15207.667969 149.059616 36705.980469 150.05809 6866.521484 158.154251 6604.060059 162.058395 14331.419922 162.091248 23413.708984 166.086014 100081.226562 256.29953 34828.960938 268.300629 11278.62793 270.934479 6422.939453 278.285217 13199.8125 292.300659 19210.292969 294.314301 30715.789062 310.309937 12446.572266 312.288818 97862.375 326.287018 56241.738281 338.305969 8226.021484 340.320251 35833.996094 348.336823 82808.21875 349.341034 5560.218262 358.176117 8554.862305 358.228394 19295.425781 358.253235 37086.867188 358.347931 4371485.5 360.335968 58841.679688 372.300323 8374.522461 386.306702 153176.390625 404.179626 9534.166992 404.210876 22573.125 404.241486 37644.910156 404.353394 5086158.0 407.080902 7246.899414 END IONS BEGIN IONS TITLE=CCMSLIB00016351223 PEPMASS=404.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-25(26(28)29)23-24-20-17-16-18-21-24/h16-18,20-21,25,27H,2-15,19,22-23H2,1H3,(H,28,29) INCHIAUX=MERKLGPNODZAQS-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351223 SCANS=8196 53.05315 2909.614746 53.327999 3112.535156 54.661789 2796.618652 57.070839 25238.904297 63.740761 3501.875977 71.086281 32580.103516 85.101517 24305.246094 88.039726 30907.675781 89.584862 7826.692383 92.550949 12762.662109 93.070427 5186.181641 101.08593 6633.218262 101.091553 3418.312012 103.054558 49198.226562 105.070198 51966.4375 107.049423 31453.839844 109.947678 4256.990723 117.069183 5924.826172 120.080887 605921.125 131.049072 89898.195312 131.057312 2094.504639 132.080597 5593.891602 134.096313 219854.53125 134.106674 6032.745117 140.013275 3442.20752 149.059662 27097.335938 162.05835 5431.856445 162.091217 17060.982422 166.08606 81583.523438 172.483994 3291.504883 183.380264 3833.264893 256.299255 25380.550781 268.299866 6272.85791 294.314911 4198.69043 312.28891 23789.078125 358.252747 25171.53125 358.274231 12715.696289 358.34613 3624578.75 358.43808 23543.625 361.376709 4569.337891 372.292694 5244.304688 386.342407 10694.296875 404.239685 28728.964844 404.351807 4322536.0 404.43924 29695.769531 404.462402 32366.048828 404.493866 10538.401367 END IONS BEGIN IONS TITLE=CCMSLIB00016351224 PEPMASS=354.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-21(23)22(24)25/h21H,2-20H2,1H3,(H,24,25) INCHIAUX=PWUWQEZHSUFEEN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351224 SCANS=8197 57.070629 209486.671875 60.039829 101458.875 70.065964 2409342.5 71.086113 238197.640625 76.677406 99297.148438 77.081306 201572.609375 77.595703 95164.609375 84.081367 2322203.25 85.101593 279489.5 88.581703 432875.6875 92.549629 594290.1875 104.174873 119659.757812 112.197327 100600.015625 116.063858 134683.109375 116.070808 1873717.25 142.923187 113853.546875 148.529892 119740.5 160.381958 117665.210938 280.248627 132993.359375 308.25708 528087.5 308.27298 554361.5625 308.330566 99079232.0 308.404297 670706.6875 308.424957 257339.21875 351.137238 158397.796875 354.218384 580934.75 354.245453 1533242.75 354.264191 1552599.5 354.33609 251587136.0 354.406799 1008371.5625 354.428223 1864310.375 354.453369 596152.0 357.573883 153283.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351225 PEPMASS=354.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-21(23)22(24)25/h21H,2-20H2,1H3,(H,24,25) INCHIAUX=PWUWQEZHSUFEEN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351225 SCANS=8198 51.144699 400843.4375 59.841061 327363.5 66.315552 358624.9375 70.06591 6306571.5 71.085838 877151.125 77.081238 530840.0625 84.081322 6136489.5 85.101288 532251.9375 88.581589 1245430.875 88.58667 388202.25 92.553223 1275759.25 116.070793 4058466.0 117.515541 326135.0 181.606613 365107.4375 222.358734 346607.3125 248.968063 342298.78125 293.423615 401112.6875 308.256805 1547732.5 308.273499 1008757.0 308.330536 245229760.0 308.404755 1610441.25 354.16861 627203.8125 354.218597 1393341.625 354.245178 4073635.25 354.263824 3574360.25 354.336029 610597952.0 354.407074 2924768.5 354.427643 4068285.5 354.479248 776812.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351226 PEPMASS=371.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Heptadecanal (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-21(23)22(24)25/h21H,2-20H2,1H3,(H,24,25) INCHIAUX=PWUWQEZHSUFEEN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351226 SCANS=8199 50.871361 25282.767578 51.39629 25046.863281 57.070938 224403.234375 60.045219 560771.25 69.070549 58213.855469 70.065857 3180095.25 70.068893 53034.441406 70.697212 22884.367188 71.086273 417561.65625 72.081284 40948.957031 74.024353 107075.835938 83.086288 38166.253906 84.081337 239441.25 85.101738 428479.71875 86.096962 111535.65625 88.039833 5324836.0 88.582199 39391.144531 92.550484 83913.921875 97.101669 59043.484375 98.060516 33822.855469 99.117317 33761.519531 99.554703 28293.501953 101.071426 80244.429688 109.336166 32115.822266 112.683578 25320.078125 113.132782 57641.1875 115.086823 47323.601562 116.034592 74104.929688 116.070763 5474337.0 119.472969 28194.800781 130.049789 79848.40625 130.086655 73408.5 133.060669 48419.886719 139.851181 24958.050781 146.352951 28320.376953 183.298477 25890.617188 256.299347 2085300.5 266.284637 164185.375 282.314697 60059.511719 308.300079 234160.703125 308.330414 8160214.5 308.403931 64474.140625 309.158478 34508.125 310.34729 77749.679688 312.288971 7432796.5 324.362579 260314.28125 325.286255 53609.296875 325.321136 2396807.25 325.365143 4537677.0 326.338104 36295.753906 335.340271 71964.710938 343.321594 103989.320312 353.352356 4940085.5 354.243622 104019.546875 354.299835 1083997.375 354.336182 17022280.0 354.406342 82770.507812 354.427338 114805.382812 371.230347 65754.75 371.325348 11017260.0 371.366058 9870142.0 371.461426 40183.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016351227 PEPMASS=344.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18-22)20(23)24/h19,21-22H,2-18H2,1H3,(H,23,24) INCHIAUX=KWMJWRHXCWEVSO-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351227 SCANS=8200 50.505268 8347.28418 53.552391 11933.859375 56.050179 48132.34375 57.070808 170116.5 60.045292 340858.65625 69.070297 12470.399414 70.02961 14223.594727 70.065964 88559.625 71.082497 15580.128906 71.086288 222049.65625 74.060753 206496.625 75.788643 9243.584961 84.04493 29420.404297 85.101723 183839.265625 86.077499 23915.058594 88.039841 268417.875 92.552811 70986.789062 99.116913 12118.453125 102.05529 62780.519531 106.050194 526511.6875 112.380127 11512.100586 132.258713 13058.180664 140.621414 10004.551758 176.786255 10790.905273 266.281769 22002.1875 280.2995 322511.09375 280.329803 15370.473633 298.24054 35601.285156 298.310028 4888254.0 308.293243 15205.787109 314.306213 16320.025391 326.30481 1555840.625 344.228088 86964.554688 344.245544 57702.984375 344.315369 12322300.0 344.384857 80003.210938 344.402191 90516.546875 344.427185 26378.210938 344.451477 17350.107422 END IONS BEGIN IONS TITLE=CCMSLIB00016351228 PEPMASS=344.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Heptadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C20H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-19(18-22)20(23)24/h19,21-22H,2-18H2,1H3,(H,23,24) INCHIAUX=KWMJWRHXCWEVSO-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351228 SCANS=8201 55.39175 3375.175049 56.050209 11947.693359 57.07077 46925.570312 58.065929 4935.153809 60.0453 78025.726562 65.987373 3974.880615 69.070534 5120.812988 70.065857 24159.919922 71.082901 5414.920898 71.086304 63047.722656 74.060699 64188.457031 83.086128 5240.388672 84.044861 5865.179199 85.101692 46317.046875 86.077263 6827.597656 88.039886 106620.4375 88.055168 4165.029785 89.060272 23879.662109 92.550812 6132.494629 97.101471 4017.38208 102.055031 23156.792969 106.050163 135365.984375 116.070976 8435.173828 133.085983 29886.550781 156.157684 4492.491699 164.066666 4049.727539 177.111023 7993.057129 199.225204 10041.1875 208.104294 4812.147461 248.886978 4098.574219 280.299683 83613.960938 281.30426 4606.484863 283.319122 5617.14209 284.258331 7295.78125 284.321625 11500.522461 288.21225 4424.176758 298.240021 9646.673828 298.309967 1209820.75 308.293304 9339.186523 312.289612 21715.246094 316.28476 56681.296875 326.30484 424469.65625 327.201477 19621.203125 327.308472 11018.041992 344.227783 25118.275391 344.24469 12612.182617 344.315277 3356065.75 344.403412 22646.701172 344.426819 7726.935547 END IONS BEGIN IONS TITLE=CCMSLIB00016351229 PEPMASS=358.33 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C21H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19(2)23)21(24)25/h19-20,22-23H,3-18H2,1-2H3,(H,24,25) INCHIAUX=XWJWJBAMBOOVIU-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351229 SCANS=8202 55.840271 19816.986328 56.050369 227660.484375 57.070869 253800.671875 67.494087 25706.761719 70.066147 61196.132812 71.086327 279789.15625 71.089569 23206.080078 72.081734 30001.972656 74.060783 381955.28125 74.064667 25402.634766 77.706123 22977.21875 79.545464 21672.533203 84.081978 30323.628906 85.101807 268403.5625 88.076424 37520.246094 89.581253 22531.476562 90.037712 175350.453125 92.033493 391772.75 92.5485 50782.3125 92.55452 47697.445312 97.102142 32353.855469 98.060661 37063.851562 102.037529 59413.824219 102.055344 551132.0625 103.002151 41647.410156 104.053497 103561.414062 105.057007 37529.164062 106.048973 222870.25 116.070587 276262.1875 116.077347 25215.134766 118.032608 34166.613281 120.028412 91362.882812 120.065598 150869.65625 127.162918 26198.128906 147.079895 24141.265625 166.393982 23459.828125 232.545761 27565.095703 254.28418 31397.59375 256.298676 41877.160156 282.314636 52867.054688 294.315308 1288349.75 294.340271 18758.005859 295.317871 74460.570312 296.322784 284236.34375 298.31012 42697.328125 306.315857 42179.859375 310.343567 57318.171875 311.347137 45951.527344 312.324799 3502263.5 314.304382 169904.375 316.064026 26817.613281 322.31012 426235.46875 328.302643 431527.625 329.305817 603665.6875 330.301117 12030250.0 330.380035 51566.519531 340.323608 2780421.75 341.322632 74279.039062 358.213135 31293.070312 358.294312 4350056.5 358.330109 10442512.0 365.386688 28951.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016351230 PEPMASS=358.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C21H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19(2)23)21(24)25/h19-20,22-23H,3-18H2,1-2H3,(H,24,25) INCHIAUX=XWJWJBAMBOOVIU-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351230 SCANS=8203 56.050411 434663.84375 57.070881 638198.9375 58.065731 93926.65625 70.065933 124491.296875 71.086273 935278.625 72.081589 137111.203125 72.602097 52684.082031 74.060768 1591064.875 75.265106 58100.230469 77.669617 51241.722656 83.086082 86467.742188 84.045174 66731.90625 84.081299 108067.078125 85.101738 1005157.5 88.076393 297830.0625 89.5811 132141.9375 92.324951 53743.90625 92.552643 248826.96875 97.101799 69485.28125 98.060333 167760.703125 102.055351 2152116.75 102.060928 36068.21875 102.062233 76855.875 116.070847 1058206.25 120.06575 1012111.875 141.343796 67772.070312 187.766144 64804.304688 211.665634 65077.796875 247.263321 57290.9375 254.282745 59282.933594 273.540039 51852.375 294.281158 87805.320312 294.315155 3183675.75 296.329895 228488.609375 312.325623 15674112.0 314.30481 916453.6875 322.310181 1705590.25 330.302216 139597.0 340.320557 13369411.0 358.239014 358764.1875 358.25705 273973.1875 358.331024 48376032.0 358.404663 276721.5 358.42334 317225.8125 358.475891 85320.546875 361.621338 70012.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351231 PEPMASS=380.312 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Heptadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C21H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(19(2)23)21(24)25/h19-20,22-23H,3-18H2,1-2H3,(H,24,25) INCHIAUX=XWJWJBAMBOOVIU-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351231 SCANS=8204 64.432571 2375.855713 74.54895 1971.352173 75.983063 2143.141357 83.060944 12907.208984 85.593773 2072.509766 89.059898 3475.760254 92.548401 5850.567871 92.554688 7966.336914 95.060501 5174.85498 104.894531 2072.334717 105.070793 2248.550293 110.071037 3944.62915 124.086479 6575.262695 133.085892 4227.475586 195.122116 10889.952148 279.667206 2920.211182 290.281128 14267.000977 308.292053 21507.632812 318.239655 5220.188965 318.276428 95975.09375 334.320709 138571.828125 336.285278 51961.273438 336.325531 27734.525391 347.326721 3602.741699 362.302673 50472.652344 380.161194 3361.00293 380.313354 556164.9375 380.409363 3081.472412 END IONS BEGIN IONS TITLE=CCMSLIB00016351232 PEPMASS=443.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Heptadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-29-27(28(31)32)22-24-23-30-26-20-17-16-19-25(24)26/h16-17,19-20,23,27,29-30H,2-15,18,21-22H2,1H3,(H,31,32) INCHIAUX=HRVMTLUHXGIFRH-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351232 SCANS=8205 57.070881 6343.759766 60.045219 17751.193359 66.294868 2689.804443 69.070709 3142.25 71.086449 6578.50293 74.024277 4155.585449 76.040314 2946.225342 80.956177 2859.472412 84.081268 4082.023682 85.101677 6154.439453 85.419662 3147.287109 88.039841 176715.109375 92.548088 5774.631836 92.554108 8994.447266 92.677002 2594.794922 97.10183 3974.255859 103.51915 2996.174561 115.054718 6893.664551 117.057632 10825.929688 118.065262 24935.148438 118.086212 7314.366211 129.10202 10568.817383 130.050568 4405.366211 130.064865 6693.20459 130.086395 11844.446289 132.060226 10332.609375 132.080719 1409926.25 132.101562 10983.376953 141.102066 24009.105469 142.049866 3295.912598 142.064941 4134.100586 143.072876 5174.19043 144.080582 63627.5 146.059891 385363.0625 160.075317 3957.736084 169.098129 4215.94043 170.059586 21625.833984 175.107132 10517.088867 187.107574 27116.28125 188.070358 1027556.5625 188.10556 6633.799805 206.776047 3106.832764 254.283371 4061.983398 255.268005 6367.312012 256.299072 36336.433594 266.283936 26568.277344 280.263123 60185.613281 280.292786 2724.939209 298.30835 8234.283203 312.289032 308977.71875 312.327454 4866.03125 393.327026 4259.645996 397.357025 47483.246094 411.358582 17084.5 425.33667 68015.210938 427.390015 3431.063721 443.362152 633542.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016351233 PEPMASS=420.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Heptadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C26H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-27-25(26(29)30)22-23-17-19-24(28)20-18-23/h17-20,25,27-28H,2-16,21-22H2,1H3,(H,29,30) INCHIAUX=IWJJRKBPZJPUNN-UHFFFAOYSA-N PUBMED=Heptadecanal_Amine_batch1_P1_B9.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351233 SCANS=8206 54.260029 2048.957764 54.808498 2428.93335 57.07024 5174.264648 57.072571 2388.720215 69.385033 2530.426025 71.085632 6111.766113 81.638451 2549.513672 85.101357 5538.128418 89.809227 2425.82251 91.054237 5777.980469 92.551208 8753.725586 93.582947 2507.390381 95.049042 4262.932129 105.084518 3626.707275 119.049316 62344.484375 121.064903 26739.472656 123.044159 95886.3125 136.075546 58746.96875 142.158844 2569.919189 143.482727 2514.710205 147.043945 98990.367188 150.091125 21850.787109 162.75798 2843.63916 165.05452 182283.3125 178.085358 3201.025879 182.080811 6666.261719 256.2724 5422.852539 256.2995 111438.21875 281.322449 2912.244873 294.315094 4032.154785 312.288483 3442.670898 333.725677 2925.793945 356.328888 5075.683105 374.341217 619767.75 374.438934 3955.705811 402.337677 7434.494629 420.346893 886180.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351234 PEPMASS=348.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-21(22(24)25)20-17-14-13-15-18-20/h13-15,17-18,21,23H,2-12,16,19H2,1H3,(H,24,25) INCHIAUX=KQZSWHHPGVNLEG-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351234 SCANS=8207 57.070862 198910.015625 71.086182 406774.28125 77.039398 66408.5 79.05481 970036.25 84.636108 32003.873047 85.101593 286696.90625 87.070587 57748.433594 91.054573 89572.054688 92.549957 39038.984375 95.049522 199242.578125 97.101418 38741.414062 103.055298 39520.738281 106.065353 811685.9375 106.070641 24173.111328 107.049316 3632967.25 117.070312 44704.21875 120.080673 211409.40625 123.043953 145770.328125 131.048889 258780.921875 135.01622 52316.453125 135.043884 15344697.0 135.065125 127242.242188 137.059235 173055.28125 140.712585 45547.910156 142.158691 100026.375 145.064529 248496.828125 149.047028 55300.257812 149.059525 3588062.0 151.075073 2211448.0 152.070404 354557.90625 153.054184 103545.929688 159.079987 341080.15625 163.075012 1882779.25 163.08873 83091.789062 166.086609 47514.800781 169.013885 41408.992188 173.095428 68772.328125 177.090607 696312.3125 187.112198 52844.382812 191.106201 128346.445312 194.606644 38245.089844 212.236786 761919.125 214.252472 6662973.5 226.252747 308542.6875 266.283356 133755.265625 302.190887 53286.078125 302.212189 95468.234375 302.283508 15724141.0 309.310181 123225.96875 331.262451 993690.3125 348.173492 89238.46875 348.28894 33903628.0 348.329102 994140.1875 348.361267 126266.742188 348.378113 228665.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016351235 PEPMASS=348.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-21(22(24)25)20-17-14-13-15-18-20/h13-15,17-18,21,23H,2-12,16,19H2,1H3,(H,24,25) INCHIAUX=KQZSWHHPGVNLEG-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351235 SCANS=8208 57.07066 21263.873047 71.086243 28690.966797 74.906174 4087.141602 78.222923 5125.78418 79.054764 84656.234375 80.771713 5721.155273 85.101852 29175.40625 87.070831 8023.583496 91.054588 10444.045898 92.549812 18193.873047 95.049393 27749.210938 99.279877 5008.016602 105.069962 7164.298828 106.065376 62304.539062 107.049377 300986.65625 107.055321 3815.087891 110.277023 4923.009766 120.080673 16343.961914 122.096428 5667.87793 123.043907 9711.161133 131.04895 28872.509766 131.085144 9081.097656 135.043915 1457330.875 135.06456 7727.905762 137.059692 19943.302734 144.079163 5936.23877 145.064621 29560.236328 149.047043 7759.943359 149.059525 382075.40625 149.071686 12468.533203 151.075134 221671.375 151.087372 8820.774414 152.070465 29341.917969 153.054352 19061.146484 159.080078 48863.535156 163.075073 194137.53125 166.086441 7648.821289 177.091049 75261.6875 187.111984 5866.776855 191.106903 10853.856445 201.126724 8337.757812 205.538406 5436.915527 212.236877 71541.976562 214.252548 605072.3125 214.274323 8660.467773 226.253128 10370.975586 227.174591 18362.625 276.694702 5324.626953 302.191223 6892.738281 302.2836 1506462.125 331.261841 108244.5625 331.972778 5764.716797 348.149872 7639.84668 348.28891 3385153.5 348.376465 22839.974609 348.40097 8922.854492 END IONS BEGIN IONS TITLE=CCMSLIB00016351236 PEPMASS=423.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20(23(27)28)17-19-14-15-22(26)21(18-19)25(29)30/h14-15,18,20,24,26H,2-13,16-17H2,1H3,(H,27,28)/t20-/m0/s1 INCHIAUX=UCBDKZMHVVTADW-FQEVSTJZSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351236 SCANS=8209 55.700081 2195.885254 57.070721 35517.316406 57.897991 2112.0271 58.944752 2057.117676 59.74921 2584.65332 71.086273 31888.111328 74.723267 2669.0979 83.565773 2615.666992 85.101547 19154.6875 86.825851 2643.679932 88.087173 3610.295898 89.059967 12386.618164 92.551071 3108.611328 93.900963 3355.676514 99.82206 3369.315674 105.070381 5660.711426 105.819519 3219.760986 117.044891 7133.214355 122.096352 6617.343262 133.085175 12492.333984 135.055954 2861.075928 136.038925 7293.233887 144.894684 2781.630615 146.080414 3221.415283 146.117096 10393.519531 148.039246 6158.09082 163.050659 4047.958984 164.034134 30640.474609 166.049652 62059.191406 168.028992 62256.675781 174.091064 55570.71875 177.11264 5351.078613 181.060455 351982.4375 182.816666 3069.898926 191.117538 6650.435547 193.591217 3213.787842 195.076233 90557.539062 196.205338 9813.046875 197.83342 2889.689209 201.656448 2711.758057 210.039337 46643.398438 210.221924 20169.783203 214.252518 28312.96875 217.132523 7812.422852 220.912231 3334.854004 223.07016 4995.48291 227.065765 32508.800781 240.268753 6237.341309 254.284256 13177.414062 268.299377 23253.154297 300.290894 3450.53833 302.185303 17120.931641 352.39563 4080.382812 353.440002 3399.876221 377.279114 887821.875 385.354248 3817.387939 387.867615 3206.33252 394.356598 4117.273438 423.284454 1201400.25 423.380829 5907.137207 423.406097 17195.013672 423.463257 15606.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016351237 PEPMASS=423.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C23H38N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20(23(27)28)17-19-14-15-22(26)21(18-19)25(29)30/h14-15,18,20,24,26H,2-13,16-17H2,1H3,(H,27,28)/t20-/m0/s1 INCHIAUX=UCBDKZMHVVTADW-FQEVSTJZSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351237 SCANS=8210 57.070751 43671.671875 58.681259 2146.834473 60.851471 2932.295654 71.083107 3691.758545 71.086197 38607.917969 77.847954 2641.07959 85.101723 29592.017578 88.112427 9434.521484 92.551613 3755.984619 114.825737 3047.60376 117.044792 14182.680664 121.610413 2680.290771 133.052063 4959.797852 135.05452 5462.422852 136.0392 15010.584961 142.012955 2945.138184 148.039017 10173.647461 163.050812 3713.190186 164.034012 42007.671875 166.049606 80778.148438 168.028839 92609.828125 174.092529 3837.158447 181.06044 440746.25 195.058502 6718.148926 195.076309 122602.304688 210.039581 56989.878906 210.185501 8162.748047 210.221985 9599.973633 213.328995 2916.918213 214.252548 27127.941406 223.071793 8804.233398 227.065918 45463.226562 268.262695 10164.964844 268.29892 10460.65625 270.242584 3666.05542 336.256073 10746.005859 377.279083 1144064.25 399.217255 3595.685059 405.275299 3637.600098 423.284454 1515801.625 423.406799 11443.132812 423.431854 6269.377441 END IONS BEGIN IONS TITLE=CCMSLIB00016351238 PEPMASS=387.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C25H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-26-19-17-22-21-27-25-16-15-23(28-2)20-24(22)25/h15-16,20-21,26-27H,3-14,17-19H2,1-2H3 INCHIAUX=RVLWKSLOZAMICM-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351238 SCANS=8211 52.60416 12444.947266 54.47752 10618.256836 56.562469 17604.851562 79.192001 14563.751953 87.168854 14970.201172 92.551369 59252.324219 114.740982 16098.290039 127.372063 17218.923828 130.065353 57433.085938 131.072525 62338.234375 142.064514 33610.542969 143.072495 128184.007812 144.080887 85470.585938 147.067551 47742.945312 147.079636 30458.337891 148.06456 26571.804688 148.075562 439547.15625 159.067703 487163.8125 162.091171 4982686.5 174.025162 32025.367188 174.059601 161636.15625 174.091202 23320788.0 174.115784 132202.265625 174.12262 118356.25 175.212265 19885.296875 213.222488 23985.994141 226.206879 42182.671875 226.25264 7076400.5 240.267975 38045.761719 387.336273 3734192.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351239 PEPMASS=327.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Tetradecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C19H42N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-17-14-15-18-23-19(20)21/h22H,2-18H2,1H3,(H4,20,21,23) INCHIAUX=HOZKPIWIMJNAEA-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351239 SCANS=8212 50.955681 6664.450195 55.055222 18353.933594 56.134289 6092.631348 57.070969 15135.158203 60.056438 160487.84375 60.551651 6506.052734 67.073608 26056.900391 67.076813 6600.480957 69.070702 31740.767578 70.066071 15926.854492 72.08149 416915.125 72.084442 7053.770508 72.085587 14239.632812 77.351761 7182.917969 81.817131 12310.790039 81.835564 14114.699219 83.085968 55133.925781 84.081337 980807.0625 84.085167 21990.009766 85.065224 26823.101562 85.101837 11043.598633 86.096962 195187.828125 92.442207 7638.575684 92.551773 24464.494141 96.081253 9419.666992 97.076447 259409.265625 97.0812 5068.666504 97.101723 22216.832031 98.096748 138426.84375 99.092003 109608.703125 102.091827 17447.755859 111.091919 87733.203125 112.075943 133201.125 114.086327 26789.833984 114.102783 4727000.0 114.115593 22875.822266 114.119453 30110.726562 114.124619 11110.225586 114.128166 11007.302734 118.631287 7272.080078 120.185669 7650.833008 124.087067 9475.899414 126.093246 12582.640625 126.102631 298613.21875 127.086617 272254.375 128.108521 18752.519531 128.118195 519324.03125 130.086105 86164.789062 136.087067 34871.378906 137.070816 14642.625 137.863983 8356.695312 141.102005 10122.96582 142.086288 66149.726562 144.081711 19149.714844 144.113007 3203923.0 144.136765 24074.574219 154.097198 143598.0 154.159332 10658.27832 156.174377 189761.625 166.159714 7822.172363 168.174652 17224.957031 169.269913 7370.961426 172.107834 233467.40625 174.09021 12899.751953 182.477661 7384.478027 188.12706 9679.267578 222.202881 8799.954102 222.221268 448822.6875 224.236938 1102492.0 239.247696 29600.005859 240.231796 14602.942383 240.269272 17707.763672 241.263702 15089.59668 249.232986 45834.027344 250.216553 15364.105469 264.243011 114315.773438 266.210266 13945.473633 266.258453 168669.515625 267.213959 16482.423828 267.242737 469115.25 268.226807 688273.8125 268.25061 47506.070312 268.299408 10354987.0 268.347443 53116.035156 268.359741 68173.164062 268.37616 25092.40625 283.284821 165546.46875 285.251923 50632.210938 291.253815 16429.460938 309.263336 18819.583984 310.211914 8747.338867 310.248413 300836.78125 310.320709 172238.359375 327.194916 49536.554688 327.210632 42384.625 327.275116 6542110.0 327.347168 4837609.5 327.411682 23769.035156 327.428101 36460.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016351240 PEPMASS=327.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Tetradecanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C19H42N4/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-22-19(21)23-18-15-13-16-20/h2-18,20H2,1H3,(H3,21,22,23) INCHIAUX=URINTJVOLCUCMN-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351240 SCANS=8213 50.955681 6664.450195 55.055222 18353.933594 56.134289 6092.631348 57.070969 15135.158203 60.056438 160487.84375 60.551651 6506.052734 67.073608 26056.900391 67.076813 6600.480957 69.070702 31740.767578 70.066071 15926.854492 72.08149 416915.125 72.084442 7053.770508 72.085587 14239.632812 77.351761 7182.917969 81.817131 12310.790039 81.835564 14114.699219 83.085968 55133.925781 84.081337 980807.0625 84.085167 21990.009766 85.065224 26823.101562 85.101837 11043.598633 86.096962 195187.828125 92.442207 7638.575684 92.551773 24464.494141 96.081253 9419.666992 97.076447 259409.265625 97.0812 5068.666504 97.101723 22216.832031 98.096748 138426.84375 99.092003 109608.703125 102.091827 17447.755859 111.091919 87733.203125 112.075943 133201.125 114.086327 26789.833984 114.102783 4727000.0 114.115593 22875.822266 114.119453 30110.726562 114.124619 11110.225586 114.128166 11007.302734 118.631287 7272.080078 120.185669 7650.833008 124.087067 9475.899414 126.093246 12582.640625 126.102631 298613.21875 127.086617 272254.375 128.108521 18752.519531 128.118195 519324.03125 130.086105 86164.789062 136.087067 34871.378906 137.070816 14642.625 137.863983 8356.695312 141.102005 10122.96582 142.086288 66149.726562 144.081711 19149.714844 144.113007 3203923.0 144.136765 24074.574219 154.097198 143598.0 154.159332 10658.27832 156.174377 189761.625 166.159714 7822.172363 168.174652 17224.957031 169.269913 7370.961426 172.107834 233467.40625 174.09021 12899.751953 182.477661 7384.478027 188.12706 9679.267578 222.202881 8799.954102 222.221268 448822.6875 224.236938 1102492.0 239.247696 29600.005859 240.231796 14602.942383 240.269272 17707.763672 241.263702 15089.59668 249.232986 45834.027344 250.216553 15364.105469 264.243011 114315.773438 266.210266 13945.473633 266.258453 168669.515625 267.213959 16482.423828 267.242737 469115.25 268.226807 688273.8125 268.25061 47506.070312 268.299408 10354987.0 268.347443 53116.035156 268.359741 68173.164062 268.37616 25092.40625 283.284821 165546.46875 285.251923 50632.210938 291.253815 16429.460938 309.263336 18819.583984 310.211914 8747.338867 310.248413 300836.78125 310.320709 172238.359375 327.194916 49536.554688 327.210632 42384.625 327.275116 6542110.0 327.347168 4837609.5 327.411682 23769.035156 327.428101 36460.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016351241 PEPMASS=373.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Tetradecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-19(21)23-26-16-14-17(20)18(24)25/h17H,2-16,20H2,1H3,(H,24,25)(H3,21,22,23)/t17-/m0/s1 INCHIAUX=KPCXIUAGOCOXDJ-KRWDZBQOSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351241 SCANS=8214 50.410511 1957.293823 50.802761 2034.881958 55.331211 2242.328125 58.04081 5809.828125 59.395489 2243.931641 60.056301 7876.50293 65.995888 2196.470215 70.065628 8685.624023 72.045067 54702.3125 74.060516 5582.260254 76.051193 32921.96875 88.039711 6162.018555 92.550262 6628.49707 102.055191 8598.900391 116.082001 35283.140625 117.09021 2802.023926 118.041122 5506.342285 118.049957 380715.9375 121.06485 4737.027344 141.992432 3051.632812 160.071396 1080560.25 160.098816 6573.728027 174.091202 25090.054688 188.39241 2547.023926 226.122116 9982.867188 226.253555 5600.693848 227.125168 3595.246582 236.073105 3992.72583 252.26799 707272.9375 264.511139 2859.745605 268.261719 4735.90332 270.242188 6035.916504 270.277588 10470.458984 280.263306 4488.477051 298.247528 3359.521973 298.273285 154487.34375 298.307831 4430.23584 309.108063 3583.248047 314.267883 24976.847656 316.281738 4986.95752 331.296326 4970.727539 340.573761 3007.717285 373.161621 4468.513672 373.219818 8903.707031 373.31662 770996.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351242 PEPMASS=373.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Tetradecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C19H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-22-17(18(24)25)14-16-26-23-19(20)21/h17,22H,2-16H2,1H3,(H,24,25)(H4,20,21,23)/t17-/m0/s1 INCHIAUX=DFFGEXHXDLBGSJ-KRWDZBQOSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351242 SCANS=8215 50.410511 1957.293823 50.802761 2034.881958 55.331211 2242.328125 58.04081 5809.828125 59.395489 2243.931641 60.056301 7876.50293 65.995888 2196.470215 70.065628 8685.624023 72.045067 54702.3125 74.060516 5582.260254 76.051193 32921.96875 88.039711 6162.018555 92.550262 6628.49707 102.055191 8598.900391 116.082001 35283.140625 117.09021 2802.023926 118.041122 5506.342285 118.049957 380715.9375 121.06485 4737.027344 141.992432 3051.632812 160.071396 1080560.25 160.098816 6573.728027 174.091202 25090.054688 188.39241 2547.023926 226.122116 9982.867188 226.253555 5600.693848 227.125168 3595.246582 236.073105 3992.72583 252.26799 707272.9375 264.511139 2859.745605 268.261719 4735.90332 270.242188 6035.916504 270.277588 10470.458984 280.263306 4488.477051 298.247528 3359.521973 298.273285 154487.34375 298.307831 4430.23584 309.108063 3583.248047 314.267883 24976.847656 316.281738 4986.95752 331.296326 4970.727539 340.573761 3007.717285 373.161621 4468.513672 373.219818 8903.707031 373.31662 770996.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351243 PEPMASS=350.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C22H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-18-16-20-14-15-21(24)22(25)19-20/h14-15,19,23-25H,2-13,16-18H2,1H3 INCHIAUX=LAAOUGRKNHAPMU-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351243 SCANS=8216 51.498779 6312.111328 55.045528 5598.905273 57.07077 42863.640625 65.039307 16504.3125 65.554352 6685.030273 71.086304 62358.847656 77.120277 7197.255859 85.101646 40907.835938 87.574623 15936.65625 91.048988 16333.600586 91.05471 330443.8125 92.55143 11712.532227 108.369232 7700.755371 109.065277 41004.429688 115.60849 8249.585938 119.040779 18016.769531 119.049347 383873.0 137.037582 51018.375 137.042587 41801.867188 137.059586 7571718.0 137.08168 41696.289062 150.090515 9706.31543 174.090714 41514.472656 214.252625 1984667.75 217.710709 8896.12793 226.252579 559555.9375 227.256577 16339.133789 287.434052 9981.22168 325.13385 10431.155273 349.962524 9557.873047 350.190552 23554.074219 350.215454 66481.898438 350.23349 59026.929688 350.304779 9186361.0 350.376099 32858.597656 350.394501 64347.492188 350.420197 20893.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016351244 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(20)21/h19H,2-17H2,1H3,(H,20,21) INCHIAUX=WLYGITWOGHEHGQ-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351244 SCANS=8217 52.216919 111343.648438 57.07074 1724835.0 64.276711 120968.070312 66.074303 119919.15625 69.034103 169179.5 71.049583 123579.90625 71.082626 142493.0 71.086243 1821515.625 73.440071 123606.898438 75.070641 286274.0625 85.1017 1708933.125 86.060547 17089478.0 86.065109 185459.234375 87.04454 14159858.0 87.049057 235661.203125 92.548798 408242.53125 92.555107 378864.3125 104.070557 414881.40625 116.114578 130528.5 117.133827 149984.0625 129.301865 129865.859375 144.080505 623777.9375 145.084122 765379.125 160.537277 136574.125 168.174286 484082.8125 169.177689 482379.8125 212.237518 177676.859375 214.222168 184348.453125 214.231277 246021.390625 214.252457 9376148.0 282.278503 3959296.5 300.178314 173297.25 300.21817 1049948.75 300.2323 867836.25 300.289062 160295824.0 300.344177 742393.375 300.360535 1043893.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351245 PEPMASS=300.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Tetradecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-17-14-15-18(20)21/h19H,2-17H2,1H3,(H,20,21) INCHIAUX=WLYGITWOGHEHGQ-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351245 SCANS=8218 56.7742 2977.168945 57.070728 129770.976562 57.072731 1764.459839 57.073608 4649.314941 60.437981 2905.51001 68.050133 4564.323242 69.034241 22891.417969 70.065804 8792.772461 71.049927 5330.118652 71.086189 172836.796875 75.070732 17197.773438 85.101677 121054.9375 86.049751 7577.594727 86.060516 1372729.625 86.071136 7426.732422 86.097054 4080.451172 87.04451 1171067.0 87.055557 9891.836914 92.549423 3386.490234 92.601952 3072.026611 95.086166 4830.960938 99.117348 5045.945312 100.076027 6809.740723 103.131958 2697.939209 104.07077 42450.167969 105.055099 5214.98584 116.07103 3975.690918 122.096497 3587.924072 132.080719 8892.65625 133.084457 7539.263184 144.080505 103014.703125 145.084015 96335.78125 168.174423 54170.277344 169.177826 55260.070312 174.091293 12511.03418 212.236725 11431.446289 214.252396 661999.1875 229.419266 3672.713623 240.195908 10588.277344 240.267914 4894.388672 241.272568 9891.787109 254.283035 5192.089355 264.006531 3376.976807 282.278473 293905.625 283.1745 4393.658203 300.158844 31498.636719 300.217468 54090.867188 300.231689 32206.550781 300.288971 9176848.0 300.343811 52755.429688 300.359924 63470.359375 300.380554 23360.988281 300.421753 4236.768066 300.439758 9691.411133 302.835327 3725.673096 END IONS BEGIN IONS TITLE=CCMSLIB00016351246 PEPMASS=308.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C19H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-19-17-21-18-22-19/h17-18,20H,2-16H2,1H3,(H,21,22) INCHIAUX=KXTZAOYOIYEVCA-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351246 SCANS=8219 50.380241 102409.953125 56.050301 171386.390625 57.068501 131909.25 57.07098 121089.640625 57.762001 107542.234375 59.10738 101144.59375 61.44146 126332.585938 68.050209 136467.859375 77.074677 618939.625 77.078773 239663.828125 82.054329 304585.90625 82.182243 139529.5 83.060944 59523760.0 83.071022 415850.0625 90.954536 147406.5 92.550362 230816.484375 95.055923 208407.0625 95.060783 14072163.0 100.655403 125225.375 112.087128 933851.25 114.874252 145866.78125 159.493652 160661.515625 214.252487 3237916.5 226.252426 11450597.0 226.285324 197640.453125 264.267883 520925.15625 278.005737 137428.0625 306.289886 2318213.0 308.147858 277907.3125 308.209961 649146.625 308.230713 1878991.75 308.246399 964366.75 308.305359 293780672.0 308.363586 2133743.0 308.378693 2205984.5 308.40036 744188.8125 308.420288 325847.1875 308.441345 279691.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016351247 PEPMASS=308.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C19H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-19-17-21-18-22-19/h17-18,20H,2-16H2,1H3,(H,21,22) INCHIAUX=KXTZAOYOIYEVCA-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351247 SCANS=8220 54.942001 274539.1875 59.22776 224553.34375 59.231602 278130.0625 62.670021 271995.875 62.861092 272924.59375 77.074562 1067902.75 80.545937 309642.75 82.049896 403260.5625 82.053932 525870.5625 83.060921 88917336.0 92.547974 560241.625 92.554153 864081.375 95.055649 475650.1875 95.06076 22842276.0 109.167473 296682.8125 112.087013 1651318.75 129.426498 334906.71875 160.414215 335765.84375 171.17868 317971.46875 214.252213 4934558.0 226.25235 17353628.0 233.274033 382293.28125 264.268036 485137.0625 305.699921 481190.28125 306.289337 4472594.5 308.188782 675502.6875 308.231171 4075780.25 308.248199 2808804.0 308.305267 561385408.0 308.364319 3062649.75 308.379059 3499079.0 308.401489 1441340.0 308.441254 617169.9375 310.942993 504258.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351248 PEPMASS=308.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C19H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-19-17-21-18-22-19/h17-18,20H,2-16H2,1H3,(H,21,22) INCHIAUX=KXTZAOYOIYEVCA-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351248 SCANS=8221 56.050259 206846.0 56.246658 138203.28125 58.39505 130034.953125 63.956619 138505.625 67.155197 139705.140625 68.050423 185687.734375 71.086357 235606.953125 77.074631 697719.625 82.050247 146546.46875 82.054237 218252.125 83.060928 59889280.0 83.071136 355304.46875 91.749222 139715.59375 92.54924 329723.6875 92.555107 342015.53125 95.055687 260542.796875 95.060783 15388371.0 95.069702 221732.765625 112.086929 991266.125 146.765259 150976.203125 156.140717 151856.0625 157.55397 185878.5625 212.236282 184402.5625 214.252365 3356980.0 226.252396 10690183.0 262.239105 159300.859375 264.267365 364596.625 306.289551 2638679.0 308.188904 309666.9375 308.23114 2036897.125 308.247375 1131537.5 308.305328 320175296.0 308.363861 2128661.25 308.378998 2260198.5 308.400665 805230.4375 308.420471 377230.875 308.44281 181221.671875 308.460724 272726.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016351249 PEPMASS=308.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C19H37N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-20-16-14-19-17-21-18-22-19/h17-18,20H,2-16H2,1H3,(H,21,22) INCHIAUX=KXTZAOYOIYEVCA-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351249 SCANS=8222 56.110291 128051.992188 64.643272 140934.0625 65.012627 146721.921875 68.050034 199114.859375 77.074608 467733.15625 81.131821 136462.671875 82.050003 163259.59375 82.054108 289576.0625 83.060944 43088660.0 83.071182 220538.875 85.101669 143372.359375 92.550842 314033.65625 95.055923 228556.546875 95.060806 10737792.0 112.087151 745203.9375 119.806824 152005.46875 214.252838 2156551.75 226.252518 7994141.0 259.391724 171300.109375 306.289398 1849631.25 308.2099 571000.25 308.230713 1285202.875 308.305359 217930112.0 308.363342 1721051.75 308.378693 1689468.375 308.399048 458276.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016351250 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-24-21(23)25-18-15-13-16-19(22)20(26)27/h19H,2-18,22H2,1H3,(H,26,27)(H3,23,24,25)/t19-/m0/s1 INCHIAUX=PLCOFPAHGZTIAE-IBGZPJMESA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351250 SCANS=8223 51.313461 2100.981934 51.580181 2353.219482 52.076302 2127.998047 60.05629 8126.125977 76.605667 2670.73291 84.08136 174187.65625 85.065453 6586.551758 86.096992 34459.234375 90.875572 2814.667725 92.551819 6719.587402 93.677277 3217.395996 96.336868 6916.930664 99.092079 17367.1875 102.091682 5094.483398 111.091766 16714.041016 112.075928 23327.923828 123.088867 2547.410156 125.723778 3148.962646 126.102592 44952.621094 127.086563 43005.292969 128.108749 3981.609375 128.118301 90225.359375 130.086258 14108.136719 136.086563 3601.592529 140.131348 2771.937012 144.113037 551393.8125 154.097656 18410.113281 160.075592 26109.482422 161.078857 5980.18457 162.054901 3785.88208 172.108032 44809.941406 174.091492 10763.265625 177.101807 5003.499512 208.098999 4390.672852 209.104218 4306.883301 214.253403 7724.246094 218.238327 2825.062012 225.126099 3867.171631 234.571213 3346.302002 280.299408 127731.367188 282.315094 244044.46875 298.311188 3556.812744 307.310852 11138.90625 322.320862 19606.183594 324.337524 28652.365234 325.320282 79926.0 326.304718 164983.5 326.334259 3934.549072 341.363434 40364.566406 343.330963 4043.072266 356.294006 7295.503418 367.344147 5657.318359 368.292633 46570.21875 368.328094 46021.390625 385.353088 1704839.0 385.432861 6797.911621 385.456482 11778.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016351251 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Tetradecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-24-19(20(26)27)16-13-15-18-25-21(22)23/h19,24H,2-18H2,1H3,(H,26,27)(H4,22,23,25)/t19-/m0/s1 INCHIAUX=CDLNLLNZWZZUEV-IBGZPJMESA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351251 SCANS=8224 51.313461 2100.981934 51.580181 2353.219482 52.076302 2127.998047 60.05629 8126.125977 76.605667 2670.73291 84.08136 174187.65625 85.065453 6586.551758 86.096992 34459.234375 90.875572 2814.667725 92.551819 6719.587402 93.677277 3217.395996 96.336868 6916.930664 99.092079 17367.1875 102.091682 5094.483398 111.091766 16714.041016 112.075928 23327.923828 123.088867 2547.410156 125.723778 3148.962646 126.102592 44952.621094 127.086563 43005.292969 128.108749 3981.609375 128.118301 90225.359375 130.086258 14108.136719 136.086563 3601.592529 140.131348 2771.937012 144.113037 551393.8125 154.097656 18410.113281 160.075592 26109.482422 161.078857 5980.18457 162.054901 3785.88208 172.108032 44809.941406 174.091492 10763.265625 177.101807 5003.499512 208.098999 4390.672852 209.104218 4306.883301 214.253403 7724.246094 218.238327 2825.062012 225.126099 3867.171631 234.571213 3346.302002 280.299408 127731.367188 282.315094 244044.46875 298.311188 3556.812744 307.310852 11138.90625 322.320862 19606.183594 324.337524 28652.365234 325.320282 79926.0 326.304718 164983.5 326.334259 3934.549072 341.363434 40364.566406 343.330963 4043.072266 356.294006 7295.503418 367.344147 5657.318359 368.292633 46570.21875 368.328094 46021.390625 385.353088 1704839.0 385.432861 6797.911621 385.456482 11778.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016351252 PEPMASS=328.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Tetradecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(21)15-18(20)19(22)23/h17-18,21H,2-16H2,1H3,(H,22,23) INCHIAUX=VQCCZIPTCPSSOY-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351252 SCANS=8225 57.068489 14042.306641 57.070862 39696.253906 57.15897 9541.197266 59.14703 8868.329102 63.274021 12029.40918 68.05027 116182.6875 70.568466 22995.650391 71.086327 53275.179688 73.324059 9655.128906 79.503723 9290.615234 82.069328 33303.671875 85.101593 45020.222656 86.055359 25130.449219 86.060608 525204.4375 92.550453 54525.332031 100.076073 379475.15625 102.071411 9955.098633 105.986252 10515.947266 114.055206 87413.539062 114.487953 13135.09375 128.070419 37412.398438 130.050446 16082.679688 132.06546 450684.75 137.059479 142609.75 144.069626 11143.696289 146.744476 11026.350586 165.323822 10953.454102 169.47464 10363.896484 174.091232 32840.289062 175.094681 31777.429688 192.174606 50325.671875 194.461578 12817.666992 249.170898 11771.363281 264.268311 421407.1875 282.213959 47015.492188 282.278748 8635924.0 283.280914 12325.680664 289.511658 14325.099609 310.273987 102779.15625 328.201721 99924.070312 328.22229 276783.59375 328.230072 150793.5 328.284027 20025006.0 328.348816 120064.046875 328.365021 131643.5625 328.389648 47954.675781 328.410004 21967.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016351253 PEPMASS=328.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Tetradecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-16-17(21)15-18(20)19(22)23/h17-18,21H,2-16H2,1H3,(H,22,23) INCHIAUX=VQCCZIPTCPSSOY-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351253 SCANS=8226 50.383369 27344.1875 51.084961 28998.886719 51.741051 25461.628906 52.832531 32278.09375 54.309299 33443.097656 57.070789 125562.335938 68.050217 306887.0625 70.568298 42979.640625 70.577667 37344.246094 71.086403 183764.359375 75.997131 31367.076172 82.069313 87174.53125 85.101807 183256.328125 86.06057 1214916.625 86.096931 526660.3125 88.536453 31556.109375 92.549072 117361.65625 92.555359 68062.585938 97.80307 35936.140625 100.076012 840391.25 100.112297 103700.546875 114.055077 242820.46875 121.954086 47569.78125 122.096207 35994.226562 128.070404 92028.9375 132.056213 69201.875 132.06546 1023677.6875 132.101624 133679.453125 137.059982 112007.25 174.090012 48650.589844 175.094894 41981.527344 189.919373 35420.640625 226.252518 90281.65625 240.267883 124030.757812 241.27034 71577.625 255.287079 42418.707031 264.268188 1061517.75 269.301971 50930.226562 282.278473 19787440.0 282.314514 15087984.0 282.340607 245997.90625 296.562805 39737.058594 310.272217 215805.765625 311.220306 140784.65625 328.202057 273352.375 328.220154 294322.59375 328.28363 52204936.0 328.320435 12074068.0 328.386139 104639.789062 328.405823 51103.542969 328.426331 59296.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016351254 PEPMASS=394.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C23H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20(23(27)28)17-19-14-15-21(25)22(26)18-19/h14-15,18,20,24-26H,2-13,16-17H2,1H3,(H,27,28) INCHIAUX=RFWIDYYZPAQMPQ-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351254 SCANS=8227 57.070831 31340.011719 60.04509 12563.750977 71.086243 38390.496094 82.119179 5021.297363 85.101723 29037.652344 87.070267 6492.134766 88.039864 122378.40625 91.054657 4722.978516 98.571564 8730.266602 107.049294 35079.023438 111.044228 48721.253906 116.070641 6869.849609 119.013268 5898.327148 119.049362 11862.980469 125.059448 12839.831055 134.059921 7412.271973 135.03331 11929.939453 135.043915 430667.5625 135.054596 11514.788086 137.05957 115833.242188 139.038773 697466.125 144.080475 23322.585938 149.059875 18630.574219 152.070435 319199.34375 153.053238 5288.679199 163.024612 9295.03418 163.038605 240314.203125 166.074738 4287.265137 166.085999 158384.359375 166.100327 6598.51416 174.091324 43809.007812 181.049255 478551.15625 181.065903 6492.19043 191.118423 9354.029297 194.081238 13333.404297 198.075867 46404.171875 212.237457 11152.133789 214.252548 592154.8125 220.134033 8215.397461 224.236969 7959.499512 226.25296 11276.739258 230.18927 7483.38916 249.13707 7837.89209 270.242279 157229.21875 276.195618 16363.349609 294.206451 8103.109863 325.211548 6370.041992 328.279114 7722.748047 333.744293 6101.822754 343.260071 6291.139648 348.200287 20919.587891 348.220947 16242.776367 348.288971 3322953.5 348.376648 21695.542969 376.284821 25102.074219 394.186249 21823.169922 394.211304 41089.140625 394.235657 30287.445312 394.294525 4604625.0 394.378326 20845.521484 394.401215 30472.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016351255 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20(22)23)17-18(2)3/h18-19,21H,4-17H2,1-3H3,(H,22,23) INCHIAUX=ACKWJAMYWDGACB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351255 SCANS=8228 50.050598 3157.203369 57.07082 42760.46875 67.054947 7775.075684 69.070572 6862.533691 70.577278 15400.416992 71.082848 5946.431152 71.086243 48655.960938 73.029053 59225.625 81.070213 12891.455078 82.073723 4839.038574 82.078438 10923.738281 85.101646 36568.511719 86.060226 5127.177734 86.096916 314860.84375 87.044189 7114.89209 89.06012 125939.054688 92.553047 30623.15625 94.073433 3837.411621 95.085732 13806.868164 96.088928 5028.552734 100.11245 34608.929688 107.070488 6544.578125 117.054466 4476.518555 117.09034 4243.285156 132.065369 4301.750488 132.101837 87470.34375 133.085785 120655.65625 134.491348 4428.299805 137.132217 6448.802246 138.136169 4424.942383 144.080276 7231.842773 145.084274 5618.001465 160.075516 8263.681641 161.079773 6304.472168 162.091141 9108.529297 168.174774 10699.256836 174.09108 94371.140625 175.09465 84294.539062 177.111526 44920.78125 183.190628 4540.100098 186.09111 26828.927734 187.094452 43556.539062 188.104813 15263.054688 189.109589 16613.8125 195.123154 5238.450195 198.090347 20552.462891 199.098419 143567.375 200.102432 206218.796875 201.110168 36682.84375 205.10672 10556.494141 212.106155 6533.708496 213.110336 16398.59375 221.139099 6091.510254 224.236404 5269.411133 226.120346 6738.0 226.252487 52397.980469 231.155426 4049.974121 239.149139 8678.035156 240.267899 52085.644531 255.28717 6351.402832 258.185181 9358.259766 270.184753 34830.671875 282.249084 40304.671875 282.262726 16493.498047 282.314941 7261703.0 282.365326 35957.082031 282.380096 44724.34375 283.174438 143322.453125 285.202087 5199.303711 298.217621 7378.992188 299.219055 110291.296875 310.215668 14616.69043 310.311218 9132.077148 311.169556 19002.089844 311.219147 904439.4375 328.241028 55089.4375 328.249969 49774.40625 328.320221 6030031.0 328.382843 31945.751953 328.402039 39243.671875 329.25473 8477.649414 END IONS BEGIN IONS TITLE=CCMSLIB00016351256 PEPMASS=328.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20(22)23)17-18(2)3/h18-19,21H,4-17H2,1-3H3,(H,22,23) INCHIAUX=ACKWJAMYWDGACB-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351256 SCANS=8229 50.340191 3090.574707 51.368931 2768.934082 51.371391 2827.823975 57.070789 16687.566406 63.317249 3324.942871 70.577316 10975.570312 70.580811 3617.342041 71.086273 27274.417969 72.770973 3467.902588 80.675758 4207.105469 82.078323 11330.644531 84.188667 3611.48584 85.101784 25549.193359 86.060654 4317.484863 86.096947 215331.21875 92.548912 11767.380859 92.555138 7269.686035 95.085983 7419.534668 96.088753 3805.156006 100.112312 19963.402344 122.096573 4101.516113 132.101685 51791.828125 142.158524 7780.180664 144.080917 6057.135742 144.877396 4524.320801 162.090393 6949.422363 172.096298 8243.161133 173.099579 8416.989258 174.090912 41473.777344 175.094849 33361.246094 186.091446 10336.134766 187.094803 12396.575195 188.105881 7395.749023 189.109802 5774.035156 198.089996 7156.046387 198.142532 3990.34668 199.09845 54187.84375 200.102509 61371.621094 201.109955 10675.067383 213.110214 4848.570801 224.237671 6742.359863 226.252625 31463.392578 240.267715 42479.414062 268.301605 4698.92334 270.184784 16860.9375 282.249084 31323.490234 282.262268 12305.375977 282.314941 5111942.5 282.380188 31530.439453 299.219116 28846.773438 311.219025 248073.546875 328.194458 6126.748047 328.239716 32050.529297 328.253418 15977.320312 328.287506 156945.453125 328.32019 4556590.0 328.383026 24246.419922 328.401733 28692.177734 331.231659 4099.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016351257 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tetradecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-22(19,20)21/h3-17H2,1-2H3,(H,19,20,21) INCHIAUX=ZPGDOGQQWHBXGG-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351257 SCANS=8230 56.779819 14582.124023 57.070801 533547.9375 58.062988 14807.766602 58.065941 547639.8125 59.074108 19488.851562 63.29884 18141.224609 69.070587 26501.742188 71.08252 33468.820312 71.086212 545994.3125 71.090134 21231.904297 72.081284 65554.679688 84.062233 106711.625 85.101753 399438.5 88.02198 19504.572266 92.549171 22664.230469 92.554222 22437.654297 93.577003 14300.098633 96.99572 100793.25 98.059792 24161.630859 105.070221 38696.929688 116.070572 64973.824219 121.064484 20678.5625 122.027153 314767.9375 122.068268 38098.085938 122.096321 32633.949219 123.099747 28021.082031 134.026978 125580.054688 135.044342 38425.34375 138.021759 89860.359375 139.242142 17219.080078 140.002014 22853.558594 140.01474 110673.335938 140.019226 86362.734375 140.037354 15628572.0 140.055237 85461.632812 140.059921 122611.015625 140.066299 44716.90625 140.085815 19747.566406 147.117035 23946.763672 152.038467 33999.398438 164.070557 49877.074219 174.091599 42180.542969 174.127838 29062.009766 204.105118 44760.703125 230.18866 17723.876953 238.147659 25504.810547 240.268021 1925414.25 254.283752 622869.125 276.195496 248634.171875 290.258362 34197.210938 294.206177 27494.091797 298.968353 23270.238281 304.221954 21585.630859 333.30191 73262.929688 336.098907 64977.269531 336.123413 70471.164062 336.147095 113679.914062 336.171143 431282.4375 336.187988 217835.671875 336.255829 63574016.0 336.323029 491978.28125 336.338837 531526.25 336.365479 127108.703125 336.436676 53670.960938 337.260773 27579.148438 339.249268 64981.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016351258 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tetradecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-22(19,20)21/h3-17H2,1-2H3,(H,19,20,21) INCHIAUX=ZPGDOGQQWHBXGG-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:3442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351258 SCANS=8231 54.06649 1525.0271 54.069221 2045.508423 56.225361 1964.03186 58.065701 3136.993408 58.871441 1672.577393 71.085793 2358.930908 76.17276 2265.447021 92.549309 3563.487061 92.554314 3575.397461 122.026253 2098.826904 130.722015 1911.62085 134.872162 2088.986816 140.02655 3437.67627 140.037369 63082.226562 156.98114 2252.860596 195.980484 2437.557617 240.268433 6436.410645 254.284058 3510.806152 308.305328 3394.799805 329.042389 2644.293701 336.167389 2582.969482 336.255829 333934.3125 336.363342 4588.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016351259 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tetradecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-22(19,20)21/h3-17H2,1-2H3,(H,19,20,21) INCHIAUX=ZPGDOGQQWHBXGG-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351259 SCANS=8232 57.070889 49017.855469 58.06599 38884.757812 59.061211 29815.359375 62.77515 5120.367188 69.101349 5007.101074 71.086304 46322.382812 83.085938 15030.245117 84.062607 10034.193359 85.101738 28748.498047 86.518639 6734.661133 92.55204 27331.671875 96.995743 7694.406738 97.101341 10061.347656 98.06073 7061.408691 106.278503 5991.69043 106.32753 5632.727539 116.070908 13693.850586 118.065247 17205.607422 122.027252 21428.757812 130.064529 7157.29834 135.044159 60034.449219 136.07576 9890.029297 138.021667 7330.743164 140.014801 8168.465332 140.037445 1258402.625 145.445862 5748.034668 147.116562 9767.676758 147.296585 6694.470215 152.070648 15474.147461 156.173737 8458.28125 164.070511 79779.726562 174.091583 21863.214844 181.048309 7645.033691 198.36554 6489.058105 230.189407 7409.621582 240.268173 175642.390625 254.284286 42867.847656 258.222473 12645.37207 276.195953 76550.179688 290.210724 23346.685547 290.253418 7844.455566 304.228119 36987.300781 336.170593 44949.746094 336.186646 16486.257812 336.225067 174239.578125 336.25592 5854307.5 336.323639 36803.167969 336.339203 44539.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016351260 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tetradecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-22(19,20)21/h3-17H2,1-2H3,(H,19,20,21) INCHIAUX=ZPGDOGQQWHBXGG-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:2501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351260 SCANS=8233 50.5084 1875.629028 53.329189 1661.872559 57.07058 5005.333008 57.856651 1765.384521 58.065819 2699.548096 58.908199 1995.160889 60.09137 1865.765015 65.344833 1888.408569 71.086403 2225.068115 73.130814 1960.175049 83.060242 2112.987305 85.10154 2353.814941 86.35569 2192.19165 121.064911 2862.30542 140.037415 86296.789062 140.046021 1685.370728 140.048645 2426.580811 156.30571 2276.808105 158.963852 2193.817871 160.193008 2090.208496 171.159134 2480.806885 215.93277 2487.532471 240.268723 13121.688477 254.284027 3614.204834 308.305878 13073.711914 336.224976 7690.000488 336.25592 267649.71875 336.362823 11292.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016351261 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tetradecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(2)16-17-22(19,20)21/h3-17H2,1-2H3,(H,19,20,21) INCHIAUX=ZPGDOGQQWHBXGG-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:2597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351261 SCANS=8234 57.070461 2544.090332 58.065941 1941.968506 87.881027 1776.005005 92.552544 3594.75 106.021423 2093.458008 131.471024 2243.358398 140.026352 2905.385498 140.037354 62730.582031 185.99501 2057.196777 221.32283 2209.908936 240.268021 7172.75293 254.282471 3414.522217 308.30426 5173.156738 336.255829 131141.046875 336.296661 5504.106445 336.362122 9560.265625 355.360931 2541.982666 END IONS BEGIN IONS TITLE=CCMSLIB00016351262 PEPMASS=358.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20(23)24)17(2)25-18(3)22/h17,19,21H,4-16H2,1-3H3,(H,23,24)/t17-,19+/m1/s1 INCHIAUX=LYACVJYRWNKCCO-MJGOQNOKSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351262 SCANS=8235 55.654678 12035.306641 56.050331 173785.96875 56.954842 12350.294922 57.070808 284686.6875 58.065701 48968.703125 60.542278 13883.058594 61.778198 13674.138672 69.070427 40742.164062 70.065849 243236.765625 71.082657 30323.152344 71.086197 393127.96875 72.081482 98909.015625 74.060516 68874.25 74.567017 24705.941406 83.085953 60822.472656 84.044701 39569.378906 84.080994 62939.925781 85.028641 34887.835938 85.101723 319325.0 88.039124 21267.109375 88.076393 83283.15625 95.085541 27657.865234 96.035187 15547.84082 97.101059 36992.632812 98.060493 117547.3125 102.055267 1032285.1875 102.06237 23577.310547 105.070137 35782.207031 112.111794 42465.882812 114.054764 53833.761719 116.070717 740988.5625 120.065102 50266.609375 122.096687 33866.21875 126.127327 17359.652344 139.146698 16837.628906 144.065155 56944.171875 144.081421 19223.375 145.049316 352516.8125 150.317886 17246.248047 168.173889 28149.755859 194.189651 181622.859375 212.200256 59167.753906 212.23674 47263.40625 224.23822 28590.318359 227.606186 17250.15625 236.07283 24736.044922 237.076157 51944.84375 240.195389 281340.6875 241.891785 16015.257812 242.247406 41984.28125 252.26796 2431592.75 254.283844 367391.25 258.206024 100874.585938 270.278442 1209790.5 272.256866 22376.720703 280.231445 26953.724609 280.262939 1174003.375 280.294495 18301.699219 298.202972 83173.34375 298.219086 49547.261719 298.273376 12979978.0 298.34375 89529.429688 312.252441 33618.75 312.289032 787995.4375 316.283905 1427360.375 340.283661 167811.46875 358.236237 1164968.0 358.294342 6840580.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351263 PEPMASS=358.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C20H39NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-21-19(20(23)24)17(2)25-18(3)22/h17,19,21H,4-16H2,1-3H3,(H,23,24)/t17-,19+/m1/s1 INCHIAUX=LYACVJYRWNKCCO-MJGOQNOKSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351263 SCANS=8236 53.707191 3098.973389 54.577431 3155.607422 55.770618 3645.729736 56.047909 5521.474609 56.050331 55852.222656 57.070782 68476.007812 58.065788 13064.908203 60.72221 3070.859131 69.045883 3121.810547 69.070473 8897.772461 70.062569 5246.952637 70.065887 64545.257812 71.082542 7219.365234 71.086227 103839.445312 72.081413 18766.806641 74.0606 15893.370117 74.567032 7630.884277 83.085999 10761.418945 84.045021 7317.149414 84.081093 9288.350586 85.028954 8058.606934 85.10173 87380.328125 88.076103 33652.535156 89.06012 10627.894531 89.571548 5801.175293 92.549339 3979.530762 97.101334 8830.869141 98.060387 31553.845703 99.10762 3601.39624 99.117027 4518.964355 102.048286 9277.990234 102.05526 246455.734375 102.060951 4080.919678 102.062233 6172.787598 103.039337 22004.4375 105.069908 15971.466797 111.117203 4371.036621 112.112297 4336.434082 113.934013 3367.641602 116.07074 182332.125 116.077469 3126.252686 120.065613 8663.328125 122.09623 13289.147461 124.086807 4194.266113 126.127777 6254.274902 132.079819 5330.303711 133.085663 21325.117188 142.15889 3942.212158 144.06517 5495.833984 144.080719 47319.257812 145.049393 95142.5625 145.084076 33735.734375 171.063599 4058.038574 174.090805 10265.838867 175.096024 12628.256836 191.090714 5090.838867 210.127121 5544.808105 211.086578 17323.414062 211.130981 10612.040039 212.236084 8712.883789 214.252075 5229.196289 226.252274 18876.935547 227.255722 31121.728516 240.265945 3930.353516 241.128891 6355.775879 242.247086 10015.922852 248.210693 23027.332031 252.268005 612809.6875 254.2836 92217.351562 270.278503 276810.40625 272.257446 8195.960938 280.231018 9235.383789 280.262909 299293.65625 296.258118 6291.907227 298.202606 25299.308594 298.219299 13981.219727 298.273407 3675010.75 298.34375 26704.736328 298.363037 8930.957031 300.289612 14132.194336 312.289032 227982.609375 316.283997 399550.34375 316.312012 9481.287109 340.284058 60007.832031 341.179108 19451.882812 341.3013 4940.589355 356.108307 37585.597656 358.118469 39577.4375 358.158722 16847.800781 358.202576 11143.445312 358.238831 344366.03125 358.294067 2155700.5 358.367065 47589.777344 363.505646 3980.188965 371.361755 5076.563965 END IONS BEGIN IONS TITLE=CCMSLIB00016351264 PEPMASS=416.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Tetradecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C22H41NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-19(22(27)28)16-18-29-21(26)15-14-20(24)25/h19,23H,2-18H2,1H3,(H,24,25)(H,27,28)/t19-/m0/s1 INCHIAUX=WJNZKZAEUWNLRL-IBGZPJMESA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351264 SCANS=8237 56.050228 11199.334961 57.07061 13665.59375 60.045029 3785.012939 60.318661 2666.333008 60.647732 2550.258545 67.105347 2618.387451 70.065842 67763.84375 71.086227 19645.117188 73.028809 3131.175781 74.024002 11541.5625 74.060738 49232.089844 84.044899 9356.875977 85.028976 3729.489502 85.101547 12166.227539 88.035347 3411.625488 88.039833 39418.234375 92.548409 7363.647461 92.554314 8159.801758 101.023666 31112.224609 102.048332 6047.259766 102.055267 168347.421875 103.038887 10623.867188 104.072609 3502.768555 105.070129 35543.242188 120.065613 18723.316406 121.064819 3748.804199 122.096512 52511.40625 124.549507 3039.891113 126.054558 4719.446289 138.091446 4168.212402 140.037125 3327.300049 152.037506 4757.185059 157.048981 3819.856445 159.092255 5233.726074 177.101929 4008.52417 180.101608 11357.955078 203.054733 21225.587891 211.730804 3115.206299 214.252701 6209.983398 220.080612 5496.235352 226.252731 7465.807129 235.1073 5943.324219 240.26828 5977.625488 249.133972 7029.855469 252.268051 911339.25 270.244324 30204.78125 270.278503 393191.53125 277.164642 4195.444824 279.181335 8430.557617 280.261505 7301.664062 294.172272 6287.54834 295.128784 5446.423828 295.175171 15234.3125 298.273438 1341331.625 298.343292 8345.544922 316.284088 493999.5625 388.323425 3296.140381 398.287842 8696.811523 416.185608 15881.647461 416.299927 2293001.5 416.391815 13002.658203 416.416351 15128.513672 429.23941 4205.938965 443.074738 3756.191895 END IONS BEGIN IONS TITLE=CCMSLIB00016351265 PEPMASS=318.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C22H39N/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-23-21-19-22-17-14-13-15-18-22/h13-15,17-18,23H,2-12,16,19-21H2,1H3 INCHIAUX=QOCUZAGPYBRLAV-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351265 SCANS=8238 51.02401 132441.46875 51.57489 125666.78125 53.588249 129755.734375 56.89748 131706.140625 57.070881 268960.0 62.351231 162755.671875 71.086197 348397.25 77.039223 177261.9375 79.054642 376241.375 79.57692 532694.6875 79.581123 164707.84375 80.48204 149511.265625 82.669823 146559.921875 85.101562 422000.3125 92.55072 947622.1875 100.845543 164434.0625 103.054688 374038.0 105.055748 510507.4375 105.070183 78770496.0 112.164963 149417.09375 122.096451 855732.4375 124.302147 152293.78125 144.083145 157299.671875 160.880554 167225.671875 177.916779 172016.65625 226.252792 3476490.75 318.23764 1499459.5 318.315002 229787968.0 318.375244 1079634.125 318.393158 1534412.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351266 PEPMASS=318.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C22H39N/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-23-21-19-22-17-14-13-15-18-22/h13-15,17-18,23H,2-12,16,19-21H2,1H3 INCHIAUX=QOCUZAGPYBRLAV-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:4894 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351266 SCANS=8239 50.710171 1635.311279 54.415852 1774.423218 57.070629 3080.432129 60.79142 1753.503418 62.994621 1996.344116 71.086281 3340.980225 79.05481 5918.972168 80.136673 2065.422119 92.549583 2377.908203 103.054451 6147.210938 105.070168 598322.875 122.096237 5604.60498 127.017952 2021.189941 143.105896 2147.18457 151.718994 2191.520264 226.251663 17125.935547 244.859467 3140.013428 254.842545 4334.075195 272.85376 18253.544922 283.18924 2394.433838 318.189362 2469.671631 318.314911 288072.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351267 PEPMASS=373.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C24H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27)19-23(21)24/h14-15,19-20,25-27H,2-13,16-18H2,1H3 INCHIAUX=YKYGVZZPBLLVOL-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351267 SCANS=8240 56.562279 7811.505859 57.070919 11171.05957 68.793991 7985.432617 71.940247 7812.591309 76.070587 7039.589355 79.059387 8389.027344 91.089996 8898.560547 92.423203 10836.396484 92.552856 32316.554688 115.053917 27697.794922 117.057541 15750.900391 118.049896 13499.944336 122.756393 8174.895996 132.080811 89136.3125 133.064621 11414.21582 134.060013 137407.96875 142.065002 12414.745117 147.067017 12691.913086 148.075531 975002.3125 160.016327 15736.614258 160.032227 17357.472656 160.0755 10855431.0 160.097351 75492.460938 160.102859 86786.453125 160.110611 22999.755859 160.127258 17321.865234 171.366211 9686.854492 174.091202 23177.980469 210.126755 10831.930664 214.25264 20050.199219 226.252563 3738378.5 227.255478 11741.063477 240.2686 21603.058594 252.268204 20531.355469 373.320648 2531496.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351268 PEPMASS=373.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C24H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27)19-23(21)24/h14-15,19-20,25-27H,2-13,16-18H2,1H3 INCHIAUX=YKYGVZZPBLLVOL-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351268 SCANS=8241 50.842289 2229.827393 55.397678 2784.489502 56.562351 2531.688965 57.070889 3038.128662 60.429291 2366.501465 73.029213 3527.109619 78.611061 2410.989258 83.085869 3771.751709 86.052742 2837.916504 89.060097 10218.018555 90.063423 3223.573486 91.054703 3794.460938 105.070107 65476.789062 115.054451 8318.563477 117.057228 7557.098145 120.080643 4502.105957 122.096573 24905.720703 132.08078 32336.849609 133.064331 3726.375732 133.085815 13032.085938 134.059738 40557.71875 134.088425 4499.438965 142.064743 6337.175293 144.08046 22763.802734 148.075455 345160.0 148.112564 3467.206543 149.735565 2814.104004 158.060089 3663.603027 159.066864 4934.053223 159.095093 2766.134033 160.023941 5390.212402 160.039841 7973.489746 160.047501 24397.228516 160.053391 11353.666992 160.075439 3578105.25 160.097305 25123.335938 160.102921 27914.71875 160.111435 9141.186523 160.118256 3976.993164 164.069885 6083.210449 174.091003 29561.820312 176.069382 3579.612793 177.111633 4954.990723 203.11702 5381.806152 207.116608 5281.68457 210.127518 41961.171875 213.222748 4665.500977 214.252747 8271.120117 215.080124 6396.761719 216.08432 5334.473633 224.143051 54033.457031 226.252472 1226709.0 227.255325 3763.004395 238.159103 8327.110352 240.268784 10698.098633 242.248352 4637.741699 252.099991 4514.13916 252.107666 4181.354004 252.137863 78690.828125 252.17421 6251.700684 252.267288 4222.206055 256.121124 3614.963135 287.962524 3113.237305 313.290131 5422.65625 328.204193 11374.717773 332.253113 2996.94751 333.340057 3606.11499 345.326477 8330.179688 355.308563 4181.236328 356.197876 4617.993164 356.291687 29050.849609 373.135986 8437.59082 373.189697 4855.229492 373.223419 5256.60498 373.241089 7621.939941 373.320709 854916.375 373.418182 6279.864746 END IONS BEGIN IONS TITLE=CCMSLIB00016351269 PEPMASS=322.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Tetradecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C16H35NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-21(18,19)20/h17H,2-16H2,1H3,(H,18,19,20) INCHIAUX=OAZITICMEHNOQN-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:859 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351269 SCANS=8242 55.895432 1729.560547 57.07053 7290.192383 58.877998 1986.543213 64.281036 1845.425537 67.673721 1882.186157 69.07045 2751.650879 71.08609 9272.891602 75.082603 2003.240356 77.89373 2004.523682 81.407623 1880.028198 83.060966 20773.384766 85.101646 5658.875488 90.050659 2142.482178 92.553513 3334.091553 95.060753 17801.332031 99.945862 2278.203125 105.070297 18026.970703 108.011589 10645.706055 112.08728 10625.691406 122.096489 22345.857422 124.086761 5588.50293 126.021919 118622.992188 126.029572 1657.901123 134.026917 4055.773193 136.075485 4934.123535 138.49205 2663.995605 138.972626 2315.97876 155.079071 2055.996094 160.111877 7095.304688 161.489594 2131.48877 162.054794 5778.893555 175.09848 2529.976562 181.049225 2846.005371 190.08931 4160.419434 240.231445 5296.412598 240.268341 29139.630859 304.224121 3220.641113 304.274109 18705.886719 322.181335 2629.51709 322.202362 17142.986328 322.240051 407509.1875 322.283386 84674.8125 322.320831 200483.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016351270 PEPMASS=357.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Tetradecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C24H40N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-25-20-18-22-21-26-24-17-14-13-16-23(22)24/h13-14,16-17,21,25-26H,2-12,15,18-20H2,1H3 INCHIAUX=CYGOFBVVMQRVPQ-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351270 SCANS=8243 56.56242 33329.226562 57.068649 30526.425781 57.07135 49377.023438 64.709633 18928.914062 65.657043 17699.107422 67.100456 21150.513672 70.845993 16433.585938 83.08625 19648.021484 84.72184 19101.369141 85.587334 23361.464844 92.547928 28888.712891 92.553032 46070.082031 105.033707 248539.53125 105.069901 49181.046875 115.054291 28599.361328 117.069641 58518.980469 118.065239 282221.75 121.448341 23627.53125 132.080704 2087935.25 134.205963 22020.800781 135.004486 21587.464844 135.54245 25882.087891 142.184082 23200.896484 143.072647 50119.550781 144.036423 33696.734375 144.050262 64149.71875 144.057053 178775.8125 144.061905 128256.71875 144.080658 25421420.0 144.099564 164039.828125 144.104111 194412.0 144.111023 57926.972656 145.064667 32224.550781 155.059875 34018.492188 198.021317 24573.058594 214.252777 75747.828125 226.205826 93125.414062 226.252594 16166920.0 236.105087 30163.800781 240.268173 86221.75 254.284317 179154.09375 269.007599 22618.509766 307.29248 21647.068359 357.18988 130413.859375 357.230011 106328.859375 357.325562 7868668.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351271 PEPMASS=334.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Tetradecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-23-20-18-21-14-16-22(24)17-15-21/h14-17,23-24H,2-13,18-20H2,1H3 INCHIAUX=UYODSVIBGUNPBX-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351271 SCANS=8244 51.990528 3157.144531 53.039108 2979.857178 53.691071 2789.812256 57.070789 11858.00293 57.550289 3203.223633 58.755772 3890.977539 71.086166 15842.18457 77.039284 5838.800293 79.647537 3423.239258 83.575844 9248.726562 85.101646 15402.786133 91.054657 38687.070312 92.619766 3873.405762 93.070358 96361.8125 95.049568 19171.181641 98.530083 3670.348389 100.38485 3476.527344 103.054527 49365.234375 105.070824 4971.250488 121.046669 29101.492188 121.050636 25399.328125 121.064827 4762654.0 121.079323 28753.746094 121.083023 36889.03125 121.087929 9691.416992 121.092934 6536.77002 142.158417 6938.472656 161.091827 9391.400391 174.090851 26489.029297 176.071014 3367.133789 214.252487 636034.9375 226.252045 6814.801758 240.269363 4006.091797 288.251099 6665.875 334.176025 16802.228516 334.226868 25448.298828 334.243378 27941.205078 334.309601 4525859.5 334.375916 19091.291016 334.393494 36031.117188 336.870697 5028.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016351272 PEPMASS=334.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Tetradecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-23-20-18-21-14-16-22(24)17-15-21/h14-17,23-24H,2-13,18-20H2,1H3 INCHIAUX=UYODSVIBGUNPBX-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351272 SCANS=8245 54.841549 23094.048828 57.070648 57374.4375 60.530628 25051.066406 68.715569 22805.755859 71.086166 92457.234375 83.57563 37798.875 85.101509 41325.644531 86.641907 26031.583984 88.49752 21347.236328 91.054939 147323.25 92.548714 70454.5 92.554657 61820.636719 93.070328 401828.25 95.049454 59062.074219 103.054527 198773.203125 105.070343 61375.132812 121.046562 134069.703125 121.050941 73870.382812 121.064873 18208016.0 121.082787 128091.859375 121.088127 41268.675781 123.67762 24259.644531 127.010063 26300.427734 134.096054 28830.580078 134.449524 25314.681641 139.322723 26768.0 202.403 26024.3125 214.252594 2176347.25 226.254349 36389.945312 316.299133 100952.617188 328.696716 29344.480469 334.309753 13369423.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351273 PEPMASS=334.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Tetradecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-23-20-18-21-14-16-22(24)17-15-21/h14-17,23-24H,2-13,18-20H2,1H3 INCHIAUX=UYODSVIBGUNPBX-UHFFFAOYSA-N PUBMED=Tetradecanal_Amine_batch2_P2_B5.mzML:scan:2439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351273 SCANS=8246 56.457951 1771.575562 92.54995 3657.591553 121.064888 103560.148438 121.0737 4815.688965 150.066696 2263.525391 182.960342 2133.581787 200.349319 2340.982666 209.711426 2254.877686 214.252609 11722.03125 258.535461 2295.376221 304.573425 2307.939209 334.309448 51939.683594 334.346924 4025.35083 END IONS BEGIN IONS TITLE=CCMSLIB00016351274 PEPMASS=224.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C8H17NO6/c1-4(8(14)15)9-2-5(11)7(13)6(12)3-10/h4-7,9-13H,2-3H2,1H3,(H,14,15)/t4?,5-,6+,7-/m0/s1 INCHIAUX=UBRRLDZHXVCJBS-VCMXMKNLSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351274 SCANS=8247 56.164749 1587.631226 58.065659 2171.463379 69.034058 2099.642578 73.01622 1923.817749 74.060661 1874.728394 74.436867 1713.309082 89.042458 3395.300781 90.05529 3660.054443 92.549843 2195.659668 95.049461 3490.147217 99.044342 4652.566406 102.054993 7364.607422 105.070213 10814.099609 107.049507 4340.423828 113.963867 15503.243164 116.070793 4172.256836 118.08625 3354.391113 121.064743 4788.398438 124.561089 2372.927979 129.649948 1811.647583 131.974152 17749.0625 132.958145 2303.002441 134.080887 4106.401367 141.958618 19509.691406 154.01329 1632.313232 155.974045 5874.46582 159.956024 1937.740845 159.96904 44727.105469 160.096695 33772.929688 165.05397 6614.202148 174.992584 1848.54895 177.955643 3182.584717 177.979645 2595.706543 178.107361 111671.375 178.121964 7114.708008 182.984909 5235.194824 200.97171 6859.59375 206.101257 11281.676758 222.141205 2778.209229 224.000092 2649.892578 224.11203 168229.390625 224.162186 3617.609131 224.215027 3257.476318 224.236359 15495.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016351275 PEPMASS=309.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_ribose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N4O6/c12-11(13)14-3-1-2-6(10(20)21)15-4-7(17)9(19)8(18)5-16/h6-9,15-19H,1-5H2,(H,20,21)(H4,12,13,14)/t6?,7-,8+,9-/m0/s1 INCHIAUX=OUEPDOOYSIEBCR-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351275 SCANS=8248 51.434799 5221.941895 59.46759 5433.320312 60.05595 93904.640625 69.033737 11187.203125 70.06591 170158.40625 72.081512 57403.039062 77.29277 10501.347656 84.081429 45728.253906 85.075798 6277.575684 90.977249 38083.183594 92.551567 10355.282227 97.076698 40772.695312 98.060013 17695.712891 98.096519 13564.560547 99.044037 15794.446289 100.075943 7881.496582 104.992569 33924.1875 112.087227 213812.078125 113.070686 18844.580078 114.090286 14540.697266 114.091797 9076.49707 114.102882 439660.84375 114.114326 7945.44873 115.086113 10385.180664 116.062859 7637.382324 116.070831 137764.140625 118.085899 9879.746094 127.086227 19243.978516 128.070801 101416.695312 129.101959 10526.950195 130.097534 257515.84375 134.080719 16838.03125 136.055084 5593.739746 140.081604 15174.711914 142.086227 27040.287109 146.0811 33696.371094 150.45256 5243.683105 152.091721 60931.808594 158.092346 589935.375 158.103668 8605.768555 158.963226 15593.765625 164.091705 170813.03125 170.117264 22950.609375 171.07579 8939.62207 172.980148 40325.640625 177.024582 32299.847656 177.061142 71297.148438 186.112381 192289.15625 186.129288 9654.981445 188.111191 8803.339844 188.127975 139090.71875 200.040375 44215.503906 204.122971 719588.6875 206.138626 437756.78125 206.153885 5428.549316 231.133713 15756.985352 232.117844 82139.476562 235.013214 5775.694824 240.966415 7816.8125 248.160492 36600.566406 249.144135 84819.640625 250.073196 8054.528809 250.128326 1154305.25 255.286835 7929.361328 263.171844 65102.742188 265.187103 58632.527344 268.076508 22796.023438 275.123566 11760.673828 275.295258 5929.603516 291.16629 94866.773438 292.149933 185838.65625 309.101349 25279.630859 309.176453 4321755.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351276 PEPMASS=309.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_ribose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H24N4O6/c12-6(10(20)21)2-1-3-14-11(13)15-4-7(17)9(19)8(18)5-16/h6-9,16-19H,1-5,12H2,(H,20,21)(H3,13,14,15)/t6?,7-,8+,9-/m0/s1 INCHIAUX=RKHNVNYIUKBRSL-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351276 SCANS=8249 51.434799 5221.941895 59.46759 5433.320312 60.05595 93904.640625 69.033737 11187.203125 70.06591 170158.40625 72.081512 57403.039062 77.29277 10501.347656 84.081429 45728.253906 85.075798 6277.575684 90.977249 38083.183594 92.551567 10355.282227 97.076698 40772.695312 98.060013 17695.712891 98.096519 13564.560547 99.044037 15794.446289 100.075943 7881.496582 104.992569 33924.1875 112.087227 213812.078125 113.070686 18844.580078 114.090286 14540.697266 114.091797 9076.49707 114.102882 439660.84375 114.114326 7945.44873 115.086113 10385.180664 116.062859 7637.382324 116.070831 137764.140625 118.085899 9879.746094 127.086227 19243.978516 128.070801 101416.695312 129.101959 10526.950195 130.097534 257515.84375 134.080719 16838.03125 136.055084 5593.739746 140.081604 15174.711914 142.086227 27040.287109 146.0811 33696.371094 150.45256 5243.683105 152.091721 60931.808594 158.092346 589935.375 158.103668 8605.768555 158.963226 15593.765625 164.091705 170813.03125 170.117264 22950.609375 171.07579 8939.62207 172.980148 40325.640625 177.024582 32299.847656 177.061142 71297.148438 186.112381 192289.15625 186.129288 9654.981445 188.111191 8803.339844 188.127975 139090.71875 200.040375 44215.503906 204.122971 719588.6875 206.138626 437756.78125 206.153885 5428.549316 231.133713 15756.985352 232.117844 82139.476562 235.013214 5775.694824 240.966415 7816.8125 248.160492 36600.566406 249.144135 84819.640625 250.073196 8054.528809 250.128326 1154305.25 255.286835 7929.361328 263.171844 65102.742188 265.187103 58632.527344 268.076508 22796.023438 275.123566 11760.673828 275.295258 5929.603516 291.16629 94866.773438 292.149933 185838.65625 309.101349 25279.630859 309.176453 4321755.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351277 PEPMASS=267.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H18N2O7/c10-7(15)1-4(9(17)18)11-2-5(13)8(16)6(14)3-12/h4-6,8,11-14,16H,1-3H2,(H2,10,15)(H,17,18)/t4?,5-,6+,8-/m0/s1 INCHIAUX=BWSQFAQOZQMCQL-FRBAZZNPSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351277 SCANS=8250 50.45602 32145.410156 50.866409 28342.851562 57.034248 86219.320312 57.209808 31524.730469 57.779289 43807.46875 58.83778 35359.855469 60.045212 309396.5625 66.377937 34334.0625 66.778458 79282.414062 69.03437 203199.90625 70.062653 45095.554688 70.065918 430208.46875 71.049713 45146.40625 72.723396 44437.46875 74.024353 130433.234375 74.924797 34470.625 76.03981 54324.898438 76.181282 41876.683594 76.63192 42364.4375 80.050117 60189.722656 81.033913 154591.421875 84.044884 61391.222656 86.024239 135135.09375 87.055573 190048.875 88.039879 5347945.0 88.044884 93231.492188 92.54895 90343.289062 92.554764 72523.28125 98.060272 138485.484375 99.044533 573593.9375 100.039513 124246.140625 101.071358 163416.546875 102.055183 70574.359375 108.044647 44160.9375 115.086983 37621.253906 116.034317 120691.234375 116.062866 72320.914062 116.070839 1247281.875 117.054733 141249.5625 117.06604 65244.394531 118.050087 56870.855469 119.214638 38782.859375 126.055138 417571.09375 128.033936 190449.40625 133.06073 742288.0625 134.081207 1818710.625 135.064957 73747.804688 142.049591 100832.6875 144.065475 985057.0625 145.060608 455384.40625 146.04451 170534.375 152.09166 1277160.625 154.049789 155265.328125 154.727997 38398.410156 160.060043 87882.34375 160.096863 168080.578125 162.075928 3403085.5 162.089996 94205.820312 172.060059 439306.71875 178.107544 87376.875 186.075851 535695.5 186.112473 137517.21875 187.536697 43231.195312 190.070877 4283208.5 203.103027 350744.53125 204.086548 1839130.0 204.122711 447233.28125 208.081421 12846955.0 220.444138 51301.023438 221.112961 3575209.0 222.096817 400014.15625 231.133865 177848.1875 232.082245 316187.625 249.107559 543702.0 249.144379 620365.4375 250.091736 726676.1875 250.12886 430432.75 267.04306 66013.5625 267.059723 217267.71875 267.1185 30757230.0 267.153381 2860212.75 267.17868 207518.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016351278 PEPMASS=289.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H18N2O7/c10-7(15)1-4(9(17)18)11-2-5(13)8(16)6(14)3-12/h4-6,8,11-14,16H,1-3H2,(H2,10,15)(H,17,18)/t4?,5-,6+,8-/m0/s1 INCHIAUX=BWSQFAQOZQMCQL-FRBAZZNPSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351278 SCANS=8251 55.820671 4129.27002 59.199181 4664.258789 64.915863 4079.44458 82.77816 4345.615723 92.55201 23840.716797 99.685089 4704.476562 110.021584 10352.722656 113.366676 4628.705566 114.102882 7969.817871 120.989647 12207.866211 124.391922 4291.378418 133.637009 4346.526855 138.016098 207050.25 143.031509 54134.175781 150.091263 5601.536133 156.026184 35698.515625 163.572128 4481.37207 174.024902 12309.554688 174.073547 410541.625 186.060181 4946.948242 186.073486 228373.09375 186.09024 7689.140137 191.101059 10775.066406 192.035156 20670.144531 199.056702 16167.37793 200.089203 994127.1875 206.099319 4944.301758 209.111267 8701.739258 217.067017 12630.259766 230.063354 286256.8125 230.082382 5347.454102 243.046387 18181.503906 244.128067 6451.766113 245.111053 91744.03125 245.160446 5773.100586 271.089874 47206.996094 271.122192 7003.599121 272.027222 8005.628418 272.073944 100711.328125 272.105469 9011.28418 289.032959 20050.46875 289.048157 38710.714844 289.10022 3625234.5 289.167358 19460.730469 290.132233 6783.007324 END IONS BEGIN IONS TITLE=CCMSLIB00016351279 PEPMASS=268.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO8/c11-3-6(13)8(16)5(12)2-10-4(9(17)18)1-7(14)15/h4-6,8,10-13,16H,1-3H2,(H,14,15)(H,17,18)/t4?,5-,6+,8-/m0/s1 INCHIAUX=RSYXNOFUKBLVPO-FRBAZZNPSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351279 SCANS=8252 52.034679 15744.048828 52.812038 16974.751953 54.943531 15940.323242 55.136398 14900.130859 57.034389 54622.179688 58.065849 37744.957031 60.045109 26112.648438 61.029369 48140.980469 64.370499 16661.292969 67.024643 24861.339844 68.050362 22659.996094 69.030823 24990.841797 69.034264 290745.875 70.029846 20470.955078 70.065727 19804.830078 71.049873 36276.695312 71.053528 18732.675781 73.028999 81612.617188 73.105942 17107.21875 73.119667 16453.875 74.024368 54484.695312 80.050056 20069.474609 81.034027 86252.585938 84.045036 40694.121094 86.024239 71993.273438 86.845398 22153.0625 88.039886 858559.3125 88.044609 16973.703125 91.039749 20025.976562 92.552597 70904.828125 96.044739 28625.15625 97.052567 44649.988281 98.060371 54849.023438 99.044479 397929.375 100.039711 311562.90625 102.055412 355870.90625 114.055267 193773.640625 115.063103 90453.132812 116.034393 313232.6875 116.070663 83164.085938 117.054932 121364.476562 118.050079 99760.632812 124.075409 32978.894531 126.055321 91086.921875 128.034317 744031.0625 130.049652 79999.039062 134.034317 27387.158203 134.044724 826966.4375 134.052307 17365.259766 134.081024 279808.8125 135.054611 19779.572266 135.064911 46936.769531 135.505539 18301.767578 138.054855 27607.257812 140.069748 25003.537109 142.050003 239828.5625 142.086243 35857.234375 144.065369 195929.21875 146.044739 1122914.625 150.055161 38897.488281 152.091492 66828.71875 154.049698 91208.171875 160.060883 125496.953125 160.083939 39323.984375 160.096649 573087.5625 162.075958 453459.28125 162.086761 12114.21875 165.685791 17805.611328 166.049591 25422.910156 168.065872 100774.453125 172.060486 164541.65625 176.054993 112907.695312 178.107391 473542.71875 183.675797 18282.269531 184.060059 43437.464844 186.075974 682137.125 190.070892 1876075.375 196.060486 75202.492188 204.066818 34046.429688 204.086533 2076624.0 205.125122 19763.576172 208.061035 49613.914062 208.081451 2046852.125 214.071152 58033.476562 222.097015 3403107.75 232.081467 177814.03125 250.091904 1233347.625 268.042511 108407.578125 268.102417 15697784.0 268.151978 129862.414062 268.16037 142800.703125 269.387634 19921.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016351280 PEPMASS=282.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO8/c12-4-7(14)9(17)6(13)3-11-5(10(18)19)1-2-8(15)16/h5-7,9,11-14,17H,1-4H2,(H,15,16)(H,18,19)/t5?,6-,7+,9-/m0/s1 INCHIAUX=KTPDUZBTLPERAV-AUYINJEUSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351280 SCANS=8253 50.891548 5861.881836 52.478409 5847.708008 54.11063 6115.307617 56.051022 7083.952148 57.034599 18254.166016 59.02763 8547.566406 68.050568 18645.716797 69.034279 72686.289062 70.528954 11657.351562 71.050194 7998.468262 73.029503 8671.511719 73.735237 8871.720703 75.103531 7246.455566 80.354179 7036.811523 81.034103 120744.734375 82.03756 7725.722656 82.065514 8464.740234 84.040123 7527.558594 84.044952 226443.109375 85.02906 40309.453125 85.084953 11828.420898 86.060921 31958.097656 92.553436 7782.018066 96.045013 65097.574219 97.028877 8412.126953 98.060493 150443.53125 98.893593 7459.437012 99.044479 156813.140625 99.050591 9873.261719 99.851128 6400.931641 102.055351 78569.515625 110.060493 13414.734375 114.055199 321238.6875 114.06295 17260.566406 115.063507 17184.146484 116.070793 173145.09375 117.054787 41269.546875 126.055206 51782.730469 128.070984 44581.050781 130.035416 11480.171875 130.041214 11096.727539 130.049896 702009.25 130.086411 11580.594727 131.033707 12187.951172 131.053497 100141.789062 131.089752 11143.626953 132.047668 10607.942383 132.065872 12930.113281 134.081039 153414.53125 134.090561 8644.458984 135.084549 10593.929688 136.075653 50839.066406 140.070786 26024.052734 142.039536 8703.958984 142.04985 562663.1875 143.053192 53054.1875 144.065201 12557.476562 148.042496 12665.84082 148.06041 171403.96875 150.058624 30806.703125 152.091507 112660.375 153.095337 33282.660156 154.085938 10677.889648 156.06546 53170.171875 160.060303 191046.1875 164.070602 79175.796875 165.073807 10780.919922 168.065369 12244.771484 170.081238 19450.09375 172.060242 49322.1875 174.059418 14089.40625 174.076355 21667.03125 182.080994 179808.75 183.083557 16430.412109 186.076126 35695.007812 190.070694 13566.151367 190.1073 11324.991211 200.091599 265541.8125 201.094986 23655.054688 205.884537 8608.741211 210.075745 98207.9375 211.07933 13170.59668 218.080627 20573.306641 218.102158 713657.5625 219.10553 20924.009766 219.141556 21077.470703 228.086472 35923.90625 229.087296 7977.460938 231.705231 8779.198242 236.112534 2336083.5 236.16188 12735.43457 237.115768 11005.928711 246.097 587264.4375 247.100342 202293.671875 264.080963 14302.103516 264.107697 365420.90625 265.110809 67187.84375 265.146454 21766.011719 282.117523 5565373.5 282.171204 141097.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016351281 PEPMASS=304.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_ribose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO8/c12-4-7(14)9(17)6(13)3-11-5(10(18)19)1-2-8(15)16/h5-7,9,11-14,17H,1-4H2,(H,15,16)(H,18,19)/t5?,6-,7+,9-/m0/s1 INCHIAUX=KTPDUZBTLPERAV-AUYINJEUSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351281 SCANS=8254 52.88826 1755.661255 72.178886 2612.156006 83.061043 6546.074219 83.085716 2105.881592 92.551048 4076.663574 102.055206 3153.035889 105.070602 3166.957764 108.65139 2296.994629 110.071716 8110.046875 111.055412 9462.6875 116.053032 4794.275391 122.071693 2919.824219 124.086967 28864.787109 132.047897 3769.763428 132.080795 2304.949951 133.031952 4515.99707 134.080856 6644.991699 134.096207 3423.62207 138.101532 2507.523682 141.12738 3784.326416 144.047424 3648.999512 150.889282 2308.647705 154.097168 3044.365967 170.091812 8032.4375 174.073334 32464.550781 174.472977 2501.199951 178.007843 17106.244141 182.092468 3109.819092 190.098038 4461.038574 199.990341 9441.128906 201.648392 2389.268311 207.026947 2945.953857 222.097183 3432.498535 226.118546 14337.069336 235.246536 2283.63501 244.128937 173435.6875 244.154404 5456.15332 248.981979 4691.301758 258.095062 11261.939453 258.144592 8919.538086 258.222137 9156.600586 268.053467 2395.040771 268.078705 19159.785156 286.089264 653611.75 287.091583 3461.167969 304.099762 828703.875 304.150085 269495.625 304.191101 13102.927734 304.225891 14090.538086 304.262146 2931.076416 304.298126 15698.791016 END IONS BEGIN IONS TITLE=CCMSLIB00016351282 PEPMASS=281.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H20N2O7/c11-8(16)2-1-5(10(18)19)12-3-6(14)9(17)7(15)4-13/h5-7,9,12-15,17H,1-4H2,(H2,11,16)(H,18,19)/t5?,6-,7+,9-/m0/s1 INCHIAUX=VZMLYHCHHUJMAD-AUYINJEUSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351282 SCANS=8255 51.123039 1780.877197 52.946629 1842.986816 54.369469 1982.208984 56.211449 1800.931152 57.034561 2108.206055 68.05043 2755.922852 69.034363 7488.539062 69.71405 2077.498535 70.065826 10103.99707 71.050011 2174.067871 73.206932 2146.489258 79.81778 2612.129395 81.034103 32047.488281 84.044983 41896.585938 84.081367 96921.734375 85.029007 3467.804443 86.060516 7245.543457 86.096863 2440.931885 92.552223 7093.737793 94.3162 2324.887939 96.044868 6420.969238 97.319069 2212.739014 98.060547 21003.292969 98.096939 3450.523438 99.044212 19036.09375 102.055252 4178.54248 108.0812 2448.988525 112.075989 4313.968262 113.115517 4094.464111 114.055077 46218.464844 114.091278 2468.18042 117.054871 5001.586426 126.054947 7349.395508 128.070786 3578.964844 130.04985 322853.71875 130.086212 105082.25 130.142365 2602.132812 134.081253 22540.470703 136.075546 11691.510742 140.070541 6459.446777 140.308975 2227.605713 142.033569 3218.368408 142.049835 163840.390625 142.086197 12179.030273 147.07608 4456.624512 150.013855 10648.955078 152.091614 182615.046875 154.08577 2295.915039 156.065399 4189.501465 156.102264 4332.648438 164.070663 19823.339844 170.080917 4482.854492 172.060089 13499.706055 177.060852 2729.029297 182.081116 45476.847656 186.076126 11007.792969 186.112076 5770.433594 192.123276 3023.659424 193.126465 5270.82373 200.091537 56913.695312 200.128204 22090.726562 204.122742 26459.021484 207.141785 3750.762451 210.076157 35139.917969 210.152969 7855.588379 212.035172 3475.450195 217.118607 3865.169922 218.102814 51495.09375 218.138184 97254.046875 219.082336 12074.602539 228.085693 19575.958984 228.167633 2877.088623 230.044266 4061.755615 231.133759 4240.34082 235.128464 57399.230469 236.0298 3075.835205 236.112976 29708.222656 236.14859 12562.012695 240.027817 3546.918945 246.096863 322926.6875 246.132187 11553.757812 249.145142 2454.297852 253.057999 5121.553711 263.128235 4551.677246 263.15976 22906.101562 264.107574 112446.085938 264.14389 133619.046875 264.201202 4286.543457 281.070007 4633.987305 281.110535 15763.074219 281.134186 621037.5625 281.170258 515459.4375 281.224701 39796.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016351283 PEPMASS=210.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H15NO6/c9-3-5(11)7(14)4(10)1-8-2-6(12)13/h4-5,7-11,14H,1-3H2,(H,12,13)/t4-,5+,7-/m0/s1 INCHIAUX=ZWJWMIIETRWDBK-BFHQHQDPSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351283 SCANS=8256 52.52351 6743.847168 56.05035 23678.554688 57.032028 4200.030762 57.03442 27357.191406 60.04517 47146.628906 61.029301 21581.601562 61.798149 4042.074463 63.724548 3889.574463 68.050102 7058.275879 69.034218 81936.09375 71.049927 10976.4375 72.045143 17032.673828 73.029053 28355.904297 74.060661 14065.195312 76.035637 6382.449219 76.039993 117276.515625 78.551712 3926.806641 80.049919 4682.736328 81.034058 39517.75 86.383217 5189.074219 88.039841 339064.75 91.039337 6048.374023 92.551361 14909.209961 98.060387 7519.530273 99.044441 150206.921875 102.055344 122497.75 102.061653 9923.950195 110.060318 44294.804688 114.055283 25887.566406 115.063217 11058.155273 117.054787 35046.25 118.050079 61795.683594 118.36702 5127.37793 121.064453 5502.25293 126.055092 39978.914062 128.070511 86536.875 135.064957 13672.814453 138.054993 26945.056641 144.065323 12768.09375 146.029709 6896.731934 146.081024 1018428.25 151.048233 7760.747559 156.065063 37966.953125 164.091644 1049551.125 164.102921 22308.826172 165.054459 13116.404297 169.057709 7484.797363 174.076187 79641.617188 192.086411 649640.6875 193.126434 14553.97168 210.054932 38057.046875 210.063629 22758.927734 210.096954 4399598.0 210.13945 25601.056641 210.150436 76282.351562 210.221832 15810.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016351284 PEPMASS=232.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H15NO6/c9-3-5(11)7(14)4(10)1-8-2-6(12)13/h4-5,7-11,14H,1-3H2,(H,12,13)/t4-,5+,7-/m0/s1 INCHIAUX=ZWJWMIIETRWDBK-BFHQHQDPSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351284 SCANS=8257 58.018829 7137.473633 65.678802 2556.161621 65.834038 2630.052246 74.277184 3116.891602 76.711082 3010.980469 82.14473 3299.881592 89.70118 3499.651611 92.553337 9431.489258 105.070007 3102.841309 106.162582 3775.220947 120.003357 12725.217773 129.71283 3256.23999 133.101242 3296.750488 164.029251 80034.460938 174.073624 7383.303711 191.024261 5991.569824 191.040359 69085.828125 191.076508 254652.265625 196.377625 3325.325684 214.06868 27259.660156 230.374619 3686.372314 232.078873 3200188.75 232.128296 24492.492188 232.207794 15302.00293 END IONS BEGIN IONS TITLE=CCMSLIB00016351285 PEPMASS=309.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H24N2O7/c1-6(2)10(12(20)21)14-9(18)4-13-3-7(16)11(19)8(17)5-15/h6-8,10-11,13,15-17,19H,3-5H2,1-2H3,(H,14,18)(H,20,21)/t7-,8+,10-,11-/m0/s1 INCHIAUX=MLVFRJQHLUWFBN-OEIWMXHLSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351285 SCANS=8258 57.03463 21782.570312 62.41597 18250.271484 63.431561 22845.660156 69.034264 119668.195312 72.081551 114341.960938 72.234062 19854.742188 77.290001 45615.070312 81.034187 55548.277344 84.081367 47681.378906 86.891991 26038.041016 90.977058 222331.15625 92.549988 78144.335938 94.983383 22095.058594 96.637154 21883.375 98.060387 24617.669922 99.044357 231033.234375 100.076408 40419.125 104.992683 200427.828125 110.060287 94553.367188 113.107452 37567.195312 116.070671 40066.589844 117.055099 57592.992188 118.086487 421719.28125 128.070587 190233.203125 129.093231 46290.703125 129.102295 540845.3125 130.086243 149168.046875 141.102203 406720.875 146.081085 2929022.0 155.117615 45212.671875 157.097198 107878.679688 158.963669 103866.882812 164.06337 67171.164062 164.091675 12410364.0 169.097198 51206.535156 171.111954 35550.664062 172.979599 287620.15625 175.107727 392073.84375 179.117874 50884.160156 187.107544 332865.5625 191.117813 68725.9375 192.086426 59216.746094 210.097229 77764.421875 237.121292 31190.945312 240.966141 61095.960938 245.036957 23006.582031 245.149643 91506.367188 255.133484 49679.199219 263.160065 717620.75 273.143921 46627.5 291.154663 673708.3125 294.349976 31343.896484 309.068756 51989.3125 309.090546 133769.1875 309.107758 90778.117188 309.165131 21683448.0 309.239136 129937.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016351286 PEPMASS=331.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H24N2O7/c1-6(2)10(12(20)21)14-9(18)4-13-3-7(16)11(19)8(17)5-15/h6-8,10-11,13,15-17,19H,3-5H2,1-2H3,(H,14,18)(H,20,21)/t7-,8+,10-,11-/m0/s1 INCHIAUX=MLVFRJQHLUWFBN-OEIWMXHLSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351286 SCANS=8259 51.212978 17431.945312 58.018768 17978.234375 58.763649 14893.600586 60.76667 16490.564453 71.114906 18163.910156 71.444153 15828.00293 71.87394 16421.132812 75.412262 18145.105469 82.785248 48522.332031 88.986938 17175.501953 92.55262 91047.882812 106.784332 20131.060547 140.067719 61731.199219 144.490768 18651.136719 155.02594 19288.238281 160.621002 18805.111328 167.755692 17974.246094 174.882996 20519.699219 186.073441 520062.625 214.068451 574138.8125 214.087677 41187.765625 231.094482 49072.394531 232.030777 78823.78125 232.078888 14504934.0 285.141266 57153.175781 313.135986 132156.484375 331.06424 155101.640625 331.147003 23026924.0 331.229645 134240.09375 331.300446 39325.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016351287 PEPMASS=290.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H19N3O6/c15-4-9(17)10(18)8(16)3-13-7(11(19)20)1-6-2-12-5-14-6/h2,5,7-10,13,15-18H,1,3-4H2,(H,12,14)(H,19,20)/t7?,8-,9+,10-/m0/s1 INCHIAUX=MTEUJDVNVRZNAV-UPBARMNASA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351287 SCANS=8260 58.608791 4798.51709 61.031231 11607.217773 69.034264 8241.920898 70.253548 5044.055176 72.532356 8995.298828 74.278839 4996.996582 80.050011 7011.368164 81.034081 11694.979492 82.053772 9462.961914 83.060997 269984.875 88.040207 7448.248047 90.977013 37921.527344 92.548424 9410.900391 92.554466 14145.548828 95.054993 11088.339844 95.060913 180271.8125 98.060181 15150.983398 99.044739 13580.954102 109.063957 9522.438477 110.05986 6351.282227 110.071663 122744.265625 111.048103 12161.384766 111.055603 165616.609375 112.087151 60565.925781 116.070457 15993.208984 122.071373 55742.945312 123.840797 5880.772949 124.087059 587553.75 124.094254 6187.105957 133.447021 6064.87207 134.081161 100030.59375 138.102554 24206.294922 141.127014 8035.648926 146.071609 8073.903809 146.081253 69659.625 152.091843 30475.777344 154.097702 42331.195312 156.076828 77056.453125 158.963623 64498.769531 162.076218 12931.9375 162.102539 23729.869141 164.091675 104159.773438 167.706665 5832.793945 168.076309 11705.926758 174.102692 36844.0625 178.097153 11601.577148 180.113251 10738.492188 190.097717 64217.074219 196.107742 6853.508301 201.168289 5744.033691 204.850098 6565.810547 206.13855 8298.529297 208.081345 13094.384766 208.10788 22801.859375 226.118378 235938.9375 226.95134 14764.541992 227.104019 6245.098145 228.134308 55788.414062 240.140945 9398.193359 244.076721 26830.404297 244.087128 14023.241211 244.128983 3539200.25 244.180389 25020.341797 244.195297 8929.55957 246.118515 10270.744141 246.144684 358772.9375 254.113922 7632.615723 272.125092 76136.59375 273.114807 7640.67627 290.065918 32520.736328 290.134338 4897808.0 290.170654 37636.304688 290.187134 37126.375 290.204041 42241.84375 290.282196 18031.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016351288 PEPMASS=252.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO5S/c11-4-7(13)8(14)6(12)3-10-5-1-2-16-9(5)15/h5-8,10-14H,1-4H2/t5-,6-,7+,8-/m0/s1 INCHIAUX=AKUCDZCDFDXOQP-HSNKUXOKSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351288 SCANS=8261 56.022812 67828.398438 56.050419 142593.234375 57.03437 117127.921875 57.65979 30862.769531 61.0294 74768.71875 63.02137 80452.242188 66.580544 29846.599609 69.034264 610386.75 70.066132 58121.519531 71.013489 36730.246094 71.049713 58504.3125 73.011414 61771.125 73.029251 104507.765625 78.923264 34769.308594 81.033997 190254.90625 90.032677 50561.695312 90.037773 788600.875 91.039597 56586.664062 92.550621 105530.976562 97.052322 98012.226562 98.06031 104412.476562 99.044479 843801.25 99.380836 32216.201172 100.734322 30746.052734 101.005966 117925.429688 102.03756 2918411.5 102.04303 33352.101562 104.053146 600199.8125 114.037392 149521.265625 115.021393 30959.761719 115.063263 48308.445312 116.053139 807871.75 116.070808 109204.40625 117.054359 212856.890625 118.032372 1036598.5625 128.052887 70950.960938 130.03215 1072987.875 131.772995 33394.257812 132.047653 321067.46875 134.081039 741966.0625 135.06485 89115.015625 140.052765 103450.640625 142.086166 79802.164062 144.047409 114169.179688 152.052475 86181.289062 152.091171 174829.84375 154.085999 66177.507812 156.047424 61844.496094 160.04277 161891.25 168.047134 106156.171875 170.062393 171277.015625 172.096619 1017494.1875 188.074066 685870.0625 190.0896 57569.875 190.107224 2884230.25 190.125137 54693.546875 191.189453 37784.679688 197.503647 35709.605469 198.058228 50287.578125 206.084351 7128229.5 216.069092 344194.09375 224.04892 149733.25 224.059601 81647.3125 224.094803 22555618.0 224.140045 162784.0 224.152939 58817.816406 234.079132 2057165.0 234.103241 80059.15625 252.034546 252940.984375 252.047562 130004.226562 252.089645 35658968.0 252.144058 248049.6875 252.159332 88655.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016351289 PEPMASS=252.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO5S/c11-4-7(13)8(14)6(12)3-10-5-1-2-16-9(5)15/h5-8,10-14H,1-4H2/t5-,6-,7+,8-/m0/s1 INCHIAUX=AKUCDZCDFDXOQP-HSNKUXOKSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351289 SCANS=8262 52.194538 2132.656494 56.02298 2315.219238 56.050549 7558.607422 57.0345 7007.534668 58.964939 2105.469971 59.65353 2548.14624 60.40995 2385.291748 61.029449 3927.586182 63.021488 3156.273438 68.050308 2420.126709 69.034286 28832.373047 70.06601 8813.331055 71.04969 2638.987305 72.081657 8002.737793 73.011452 5540.958008 73.029343 8331.75 73.306877 2330.876465 75.879601 2287.384277 81.034187 12277.412109 81.070473 21315.289062 81.436981 2033.460693 84.081528 8591.583984 86.096977 9606.955078 88.040024 2313.764404 90.037804 33150.003906 91.03981 2366.104004 92.548973 4995.496094 95.086304 5952.718262 96.525421 2592.748047 97.052467 3993.476807 98.060654 3423.123535 98.097069 4048.432617 99.038109 2780.370361 99.044479 50744.957031 102.030739 5379.648438 102.037613 132645.484375 102.091583 5295.812012 103.807297 3045.774658 104.053146 29014.474609 107.061142 2509.840088 114.037331 6165.519531 115.392174 2241.243652 116.053047 35716.820312 116.070763 37357.015625 117.055092 11783.306641 117.062469 2350.409424 117.070503 7102.334473 118.032211 41577.695312 118.086533 8230.706055 121.065033 7312.571777 128.577316 2220.233643 130.032211 42892.875 130.086273 13052.429688 132.047516 15428.235352 134.0811 52309.484375 135.065628 3163.446777 137.132248 3841.795898 142.086075 2893.689697 144.04808 5393.972168 152.05249 3746.262207 152.091522 9357.119141 160.042664 8266.073242 168.048309 5209.492676 170.063248 9705.19043 170.117767 8581.173828 172.096619 52839.300781 188.073746 33162.71875 188.128296 71017.585938 190.092987 3460.263184 190.107285 114055.335938 192.121826 4036.553223 199.889175 2599.769287 204.122833 3481.60498 206.069122 5250.791992 206.084518 344014.6875 206.138702 473553.21875 208.080322 6039.620605 216.068314 14684.447266 224.094879 1003880.5625 224.140198 6673.344727 234.056931 5790.040527 234.079254 89564.851562 234.102936 3448.609131 234.132355 6193.806152 252.034882 9139.287109 252.047577 9101.077148 252.089737 1678157.125 252.144028 649091.9375 252.172958 6828.240723 252.197693 8845.287109 END IONS BEGIN IONS TITLE=CCMSLIB00016351290 PEPMASS=266.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO6/c1-3-6(2)9(11(17)18)12-4-7(14)10(16)8(15)5-13/h6-10,12-16H,3-5H2,1-2H3,(H,17,18)/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=UQSSVFOYFCCLFJ-CIQUZCHMSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351290 SCANS=8263 55.0378 10775.633789 57.03447 6916.123535 59.24778 5109.557129 60.045059 7200.458984 60.496132 5680.081055 61.029491 11942.532227 61.836681 5747.700684 66.538727 14145.628906 69.034309 34271.890625 69.07077 21008.955078 70.066208 10669.213867 73.029213 8712.256836 81.034073 12554.011719 86.097 132613.921875 88.039993 10986.390625 90.377731 7145.52002 92.55098 23184.470703 98.06044 21110.978516 98.096909 94191.390625 99.044548 71748.820312 100.106407 9647.814453 100.112488 108700.460938 112.112373 42678.894531 116.070923 40991.285156 116.107407 36742.15625 117.054764 21486.023438 128.106842 13865.65332 128.955627 6845.350586 130.122787 10237.511719 132.101913 75832.585938 132.471359 6129.670898 134.081177 246992.75 142.121399 7124.637695 144.101807 89186.765625 146.081635 7172.132324 158.117569 19681.697266 162.050125 11093.203125 166.122406 16294.522461 172.133759 7154.027832 184.132935 69967.570312 202.143616 797799.0 216.086288 7134.8125 220.109848 34815.449219 220.154129 5369462.0 220.189667 31704.128906 220.198502 40169.585938 220.211868 11261.920898 225.157516 10489.056641 230.652863 7590.485352 248.148682 84386.726562 266.159485 5936418.0 266.205688 35905.894531 266.218597 34256.433594 266.285889 8965.598633 END IONS BEGIN IONS TITLE=CCMSLIB00016351291 PEPMASS=288.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO6/c1-3-6(2)9(11(17)18)12-4-7(14)10(16)8(15)5-13/h6-10,12-16H,3-5H2,1-2H3,(H,17,18)/t6-,7-,8+,9-,10-/m0/s1 INCHIAUX=UQSSVFOYFCCLFJ-CIQUZCHMSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351291 SCANS=8264 72.033722 16525.501953 72.037369 6280.015625 76.765717 5536.761719 81.872612 6190.375488 83.218513 5385.420898 92.553497 18783.837891 97.503242 5467.512695 100.077766 5379.178223 122.964989 6736.305664 143.031616 10939.277344 151.042725 6971.856445 157.046951 9971.376953 160.034531 29649.740234 162.050095 15373.274414 174.073547 1078183.5 212.261246 6226.772461 220.074448 8621.643555 226.044785 346663.8125 226.067612 9529.21582 242.136078 69045.359375 247.1091 7336.353027 270.130493 133545.21875 287.999207 9325.104492 288.05603 17636.039062 288.07489 65613.1875 288.088013 56082.996094 288.141327 8648207.0 288.194366 54433.238281 288.207977 58666.519531 288.227173 18448.404297 288.26474 11563.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016351292 PEPMASS=281.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O6/c12-4-2-1-3-7(11(18)19)13-5-8(15)10(17)9(16)6-14/h7-10,13-17H,1-6,12H2,(H,18,19)/t7?,8-,9+,10-/m0/s1 INCHIAUX=ONIPGGSOFXOGRT-UPBARMNASA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351292 SCANS=8265 51.075508 2316.056152 57.03458 3674.095215 57.23838 2504.512207 61.523399 2581.773926 68.050217 6856.038574 69.034279 26616.951172 70.065804 8549.93457 70.282387 5449.222168 71.04985 10241.450195 79.666069 2405.173828 81.034119 108319.28125 84.044983 136123.421875 84.081367 159577.1875 84.085297 2511.103027 85.028961 13525.985352 86.060631 24939.736328 86.096909 4920.733887 92.552841 4938.049805 96.044647 18501.798828 97.028648 4894.744141 98.06041 72524.828125 98.097008 5089.578613 99.044472 85566.390625 101.071243 5104.544434 102.055237 24523.716797 108.081421 3104.372559 112.076187 3883.567871 114.055191 180931.296875 114.091476 3958.757812 115.08651 6796.537109 116.070824 14635.429688 117.05497 20044.181641 126.054939 29114.25 128.070465 10103.006836 129.102417 3007.887695 130.049896 1210438.5 130.069687 6992.51709 130.078156 3513.875732 130.086227 182506.828125 134.081177 62682.496094 136.075623 50056.867188 138.121674 2872.099609 140.070374 16152.839844 142.04982 610013.25 142.086121 13792.700195 147.07663 13997.640625 152.091629 492545.375 154.085968 12997.030273 156.064743 20982.984375 156.101486 4175.316895 159.076279 8402.954102 160.060287 10885.089844 164.070419 74456.484375 168.065598 8670.390625 170.081406 16166.895508 172.06044 63006.53125 172.096451 3504.26416 182.081055 174731.828125 184.060654 9499.162109 186.076019 41699.183594 186.112488 8251.640625 190.106842 10387.02832 198.07637 6770.15918 200.091522 201189.65625 200.111252 3241.063232 200.128189 21353.251953 204.123642 22036.5 206.393829 2777.658691 210.07579 146904.15625 211.983353 25198.796875 216.087082 7461.137695 217.118362 10591.108398 218.080597 5689.744629 218.102417 183031.15625 218.138016 153244.984375 228.086411 58756.585938 229.994995 16248.509766 235.128571 218813.03125 236.112625 113517.539062 236.148575 28867.861328 239.978928 3602.788086 245.113449 3031.547607 246.044495 8212.599609 246.096924 1247422.75 246.137344 13124.326172 246.149796 7610.72168 259.952789 2813.569824 263.123474 32161.085938 263.159973 27340.851562 264.10733 463879.1875 264.14328 131968.5 264.168152 4814.790527 281.069122 16914.90625 281.133911 2245301.0 281.169739 998578.125 281.197052 28616.898438 281.219788 16869.669922 281.233032 4205.753906 282.118011 5078.449219 301.496948 3240.012451 END IONS BEGIN IONS TITLE=CCMSLIB00016351293 PEPMASS=281.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O6/c12-4-2-1-3-7(11(18)19)13-5-8(15)10(17)9(16)6-14/h7-10,13-17H,1-6,12H2,(H,18,19)/t7?,8-,9+,10-/m0/s1 INCHIAUX=ONIPGGSOFXOGRT-UPBARMNASA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351293 SCANS=8266 57.524429 2023.075928 62.675041 1895.926514 70.06588 2000.655396 81.033981 2078.151367 84.076363 3163.6521 84.081352 61294.308594 86.096527 2833.938721 88.656464 2161.892822 92.549011 3247.967041 92.554001 3327.139893 94.987228 1790.54126 98.096024 2030.888062 99.044563 2073.266113 117.861977 1884.286987 130.049652 19540.318359 130.086227 77235.429688 134.080734 7952.229492 142.04982 9097.489258 142.085632 2097.739014 142.828018 2179.022705 152.091629 55969.632812 182.080536 3034.760986 200.091461 4735.258789 200.127823 7726.363281 204.122818 3854.133789 218.138351 53408.417969 235.12767 3208.862305 236.148758 14076.358398 246.09787 13997.080078 246.132385 4170.074707 263.158417 10696.543945 264.107117 8381.368164 264.143768 37754.527344 281.104492 4029.45874 281.135773 39572.941406 281.170105 424093.15625 281.220551 7855.258301 END IONS BEGIN IONS TITLE=CCMSLIB00016351294 PEPMASS=281.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O6/c12-7(11(18)19)3-1-2-4-13-5-8(15)10(17)9(16)6-14/h7-10,13-17H,1-6,12H2,(H,18,19)/t7?,8-,9+,10-/m0/s1 INCHIAUX=JMUBEBPVGFZWPV-UPBARMNASA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351294 SCANS=8267 51.075508 2316.056152 57.03458 3674.095215 57.23838 2504.512207 61.523399 2581.773926 68.050217 6856.038574 69.034279 26616.951172 70.065804 8549.93457 70.282387 5449.222168 71.04985 10241.450195 79.666069 2405.173828 81.034119 108319.28125 84.044983 136123.421875 84.081367 159577.1875 84.085297 2511.103027 85.028961 13525.985352 86.060631 24939.736328 86.096909 4920.733887 92.552841 4938.049805 96.044647 18501.798828 97.028648 4894.744141 98.06041 72524.828125 98.097008 5089.578613 99.044472 85566.390625 101.071243 5104.544434 102.055237 24523.716797 108.081421 3104.372559 112.076187 3883.567871 114.055191 180931.296875 114.091476 3958.757812 115.08651 6796.537109 116.070824 14635.429688 117.05497 20044.181641 126.054939 29114.25 128.070465 10103.006836 129.102417 3007.887695 130.049896 1210438.5 130.069687 6992.51709 130.078156 3513.875732 130.086227 182506.828125 134.081177 62682.496094 136.075623 50056.867188 138.121674 2872.099609 140.070374 16152.839844 142.04982 610013.25 142.086121 13792.700195 147.07663 13997.640625 152.091629 492545.375 154.085968 12997.030273 156.064743 20982.984375 156.101486 4175.316895 159.076279 8402.954102 160.060287 10885.089844 164.070419 74456.484375 168.065598 8670.390625 170.081406 16166.895508 172.06044 63006.53125 172.096451 3504.26416 182.081055 174731.828125 184.060654 9499.162109 186.076019 41699.183594 186.112488 8251.640625 190.106842 10387.02832 198.07637 6770.15918 200.091522 201189.65625 200.111252 3241.063232 200.128189 21353.251953 204.123642 22036.5 206.393829 2777.658691 210.07579 146904.15625 211.983353 25198.796875 216.087082 7461.137695 217.118362 10591.108398 218.080597 5689.744629 218.102417 183031.15625 218.138016 153244.984375 228.086411 58756.585938 229.994995 16248.509766 235.128571 218813.03125 236.112625 113517.539062 236.148575 28867.861328 239.978928 3602.788086 245.113449 3031.547607 246.044495 8212.599609 246.096924 1247422.75 246.137344 13124.326172 246.149796 7610.72168 259.952789 2813.569824 263.123474 32161.085938 263.159973 27340.851562 264.10733 463879.1875 264.14328 131968.5 264.168152 4814.790527 281.069122 16914.90625 281.133911 2245301.0 281.169739 998578.125 281.197052 28616.898438 281.219788 16869.669922 281.233032 4205.753906 282.118011 5078.449219 301.496948 3240.012451 END IONS BEGIN IONS TITLE=CCMSLIB00016351295 PEPMASS=281.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_ribose (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N2O6/c12-7(11(18)19)3-1-2-4-13-5-8(15)10(17)9(16)6-14/h7-10,13-17H,1-6,12H2,(H,18,19)/t7?,8-,9+,10-/m0/s1 INCHIAUX=JMUBEBPVGFZWPV-UPBARMNASA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351295 SCANS=8268 57.524429 2023.075928 62.675041 1895.926514 70.06588 2000.655396 81.033981 2078.151367 84.076363 3163.6521 84.081352 61294.308594 86.096527 2833.938721 88.656464 2161.892822 92.549011 3247.967041 92.554001 3327.139893 94.987228 1790.54126 98.096024 2030.888062 99.044563 2073.266113 117.861977 1884.286987 130.049652 19540.318359 130.086227 77235.429688 134.080734 7952.229492 142.04982 9097.489258 142.085632 2097.739014 142.828018 2179.022705 152.091629 55969.632812 182.080536 3034.760986 200.091461 4735.258789 200.127823 7726.363281 204.122818 3854.133789 218.138351 53408.417969 235.12767 3208.862305 236.148758 14076.358398 246.09787 13997.080078 246.132385 4170.074707 263.158417 10696.543945 264.107117 8381.368164 264.143768 37754.527344 281.104492 4029.45874 281.135773 39572.941406 281.170105 424093.15625 281.220551 7855.258301 END IONS BEGIN IONS TITLE=CCMSLIB00016351296 PEPMASS=284.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO6S/c1-18-3-2-6(10(16)17)11-4-7(13)9(15)8(14)5-12/h6-9,11-15H,2-5H2,1H3,(H,16,17)/t6-,7-,8+,9-/m0/s1 INCHIAUX=VDKSGLTVVPPERQ-MAUMQABQSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351296 SCANS=8269 51.250469 21922.0625 56.022758 44491.132812 56.05024 112556.734375 57.034241 99577.15625 61.029301 47566.9375 68.05011 34264.4375 69.030762 43187.628906 69.034233 632515.5 70.065742 58675.789062 71.027611 67988.648438 71.049667 59057.144531 73.011139 117499.734375 73.028923 110671.34375 75.026581 39345.921875 78.490196 27130.488281 81.033821 131668.21875 82.065536 34948.472656 86.726143 27668.943359 87.044228 55598.238281 88.02195 47167.957031 90.017967 27084.642578 90.037773 778679.4375 90.043533 47240.410156 92.552994 107089.679688 95.673721 33992.636719 98.060173 132346.703125 98.610786 30118.767578 99.044487 757027.4375 100.02195 160351.1875 102.030762 43913.363281 102.037582 1257983.625 102.055382 302694.125 104.046303 34767.699219 104.053162 766319.75 114.037437 274709.84375 114.055252 206077.0 115.062729 92192.953125 116.053047 296197.15625 116.070663 239138.15625 117.03672 36270.882812 117.05471 163540.125 118.032318 381319.21875 120.027977 47109.613281 130.03212 217522.046875 132.047775 473861.09375 133.031509 54359.9375 134.042786 81350.835938 134.064651 193120.0 134.0811 944892.0625 136.0755 48332.507812 140.051682 48661.199219 141.771927 29168.667969 144.047638 339757.0625 148.042999 149128.671875 150.038483 68818.453125 150.058228 935325.5625 152.053375 246330.828125 152.091583 387297.59375 154.086197 136949.296875 155.892212 33536.09375 156.047195 37493.070312 158.063583 167980.46875 162.058167 1175231.875 170.062729 71044.90625 172.096619 1171650.625 174.058212 138643.28125 176.053772 72028.414062 176.073883 107786.320312 188.073532 265000.96875 190.0896 81878.367188 190.107178 3428495.5 194.06665 27714.966797 195.814987 33435.34375 200.073746 82975.710938 206.084305 5877665.0 212.074677 46081.398438 216.068604 110233.320312 222.563477 33334.492188 224.094788 16374435.0 224.140121 125040.515625 230.084854 64410.550781 234.078964 270713.78125 248.097443 145597.46875 252.091751 183599.21875 266.105408 1920070.875 284.03183 79479.359375 284.050873 214218.875 284.063721 174089.296875 284.115875 31960022.0 284.167938 173898.015625 284.181061 241317.53125 284.25528 44929.519531 284.329987 60146.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351297 PEPMASS=284.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO6S/c1-18-3-2-6(10(16)17)11-4-7(13)9(15)8(14)5-12/h6-9,11-15H,2-5H2,1H3,(H,16,17)/t6-,7-,8+,9-/m0/s1 INCHIAUX=VDKSGLTVVPPERQ-MAUMQABQSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351297 SCANS=8270 50.745251 52358.257812 51.456829 47267.6875 51.82021 43955.0 56.02293 89519.851562 56.050301 354628.09375 57.034359 181780.484375 59.04586 47911.539062 60.045101 73069.3125 60.34927 44896.71875 61.01133 65263.652344 61.02943 179085.15625 68.050217 94602.554688 69.030884 109081.65625 69.034286 1754124.625 70.06588 191551.578125 71.013397 80365.578125 71.02742 214521.984375 71.04969 147689.375 73.011337 478402.71875 73.029243 322699.75 73.396721 48012.644531 75.026802 123816.21875 75.044708 68794.070312 77.801971 54307.0 81.034103 379782.8125 82.065971 76880.289062 83.049629 49061.171875 87.044441 76945.429688 88.021973 249497.65625 88.039673 67576.039062 90.03775 2364316.25 90.042389 41389.082031 91.039597 93507.421875 92.552948 169962.46875 94.065277 113342.492188 96.565086 51183.613281 97.052277 89138.09375 97.102692 46826.796875 98.060387 429893.0625 99.037918 70233.632812 99.044487 2262751.0 100.021896 479664.84375 102.030678 105033.125 102.037613 3347121.25 102.043571 33997.75 102.044853 73150.242188 102.049187 60414.566406 102.055389 957834.875 103.039726 60987.265625 104.053253 2164422.75 114.037422 739495.0 114.055229 534002.0 115.062958 205691.15625 116.053139 798173.6875 116.070976 654799.6875 117.036972 69779.914062 117.054688 407743.9375 118.032341 1082055.0 124.691193 53897.578125 124.980553 50542.414062 128.070679 77621.257812 130.000351 52667.617188 130.032211 612173.9375 132.047943 1209353.25 133.031631 196123.8125 134.064133 663775.875 134.081116 2567111.75 135.064728 101746.789062 136.075577 113624.109375 140.052353 160395.546875 142.032227 52904.621094 142.085754 70806.328125 144.047546 1027441.9375 146.063416 98374.5 148.042725 487293.6875 150.039276 110345.6875 150.05835 2446921.25 151.061554 57795.855469 152.053299 446903.78125 152.091736 923613.5625 154.085846 310786.0 156.048431 59591.199219 158.063736 280116.09375 162.044037 96309.039062 162.058212 3183560.0 170.063614 183244.625 172.081482 106530.234375 172.096649 3276009.25 172.111969 56320.851562 174.058594 381077.3125 176.07373 358488.15625 188.074051 868858.0 188.090439 116824.289062 190.107239 9284902.0 192.068665 79399.75 200.073669 169360.890625 206.044815 93543.25 206.084412 16285630.0 212.073517 172660.15625 216.069901 324239.0 216.086456 60999.878906 224.048874 349516.21875 224.058716 162871.40625 224.094864 45785776.0 224.140091 293846.8125 230.084091 168593.3125 234.079285 670535.6875 248.094437 227080.5 250.12854 83064.234375 252.09024 470858.96875 266.105469 4869055.0 281.817688 75895.4375 284.032654 220419.453125 284.050385 674854.9375 284.063629 449473.0625 284.115936 87256168.0 284.167847 569392.125 284.180969 587819.25 284.19989 201412.625 284.218475 101461.5625 284.236481 78642.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351298 PEPMASS=284.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO6S/c1-18-3-2-6(10(16)17)11-4-7(13)9(15)8(14)5-12/h6-9,11-15H,2-5H2,1H3,(H,16,17)/t6-,7-,8+,9-/m0/s1 INCHIAUX=VDKSGLTVVPPERQ-MAUMQABQSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351298 SCANS=8271 54.091728 37265.632812 56.022869 48702.007812 56.050461 142734.578125 57.034351 126424.46875 61.029549 54832.238281 69.034203 745336.875 70.065811 79755.46875 71.027786 94843.484375 71.049599 64866.21875 73.011414 243138.6875 73.029137 116837.195312 81.033897 172284.078125 82.065224 48814.996094 82.8069 40888.976562 88.021828 91912.226562 90.037727 1164176.375 92.551933 67480.039062 98.060341 179343.0625 99.044472 1227079.5 100.022087 210377.671875 102.030724 61507.128906 102.037567 1601597.25 102.055252 388939.03125 104.046204 68980.570312 104.0532 1216237.875 114.037491 344541.28125 114.055122 237773.171875 115.062843 70362.617188 116.053291 297064.71875 116.070824 292138.1875 117.054657 272304.3125 118.032127 483610.71875 128.069885 42723.480469 130.031967 227933.78125 132.047745 683723.3125 132.776962 43564.671875 133.031143 81493.648438 134.063919 284913.59375 134.081009 1176219.375 136.075439 75862.492188 140.052872 86374.617188 144.047882 446211.1875 148.042572 183762.046875 150.058395 1246040.875 152.05275 102380.375 152.091461 460564.1875 154.08638 163798.953125 156.047989 56245.808594 158.063492 141100.734375 161.063217 62447.117188 162.058289 1629801.125 170.06308 106775.992188 172.081635 81103.390625 172.09671 1676725.625 172.107697 27491.037109 174.058197 242005.015625 176.073669 137279.71875 188.073746 394571.6875 190.089371 98222.90625 190.107193 4360619.5 200.074539 54124.203125 206.084381 7929228.0 212.073166 91748.867188 216.068527 189522.390625 224.04895 172915.265625 224.059174 106344.757812 224.094833 22924640.0 224.140244 160066.09375 230.08342 106703.25 234.07901 295161.875 238.252594 143020.5625 248.094315 161353.46875 252.089722 239055.71875 266.105286 2421741.25 284.031677 107465.25 284.050934 336752.875 284.063416 242894.375 284.115875 46550644.0 284.167603 269138.40625 284.181061 332160.5625 284.199646 125795.710938 284.258148 221216.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351299 PEPMASS=306.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO6S/c1-18-3-2-6(10(16)17)11-4-7(13)9(15)8(14)5-12/h6-9,11-15H,2-5H2,1H3,(H,16,17)/t6-,7-,8+,9-/m0/s1 INCHIAUX=VDKSGLTVVPPERQ-MAUMQABQSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351299 SCANS=8272 53.38414 4919.758301 59.0611 18707.035156 76.522751 62616.066406 92.54821 14075.634766 92.55368 22845.144531 104.053047 13756.269531 113.021446 26062.914062 118.031868 6650.847168 132.080551 12420.304688 133.083878 11481.957031 143.032562 16744.642578 157.046906 117987.09375 172.040298 22476.126953 188.844421 7757.476074 189.073471 14874.59375 200.091446 12555.194336 212.089355 24917.722656 214.050095 25285.574219 215.056488 7393.039062 216.045334 95830.351562 246.079102 33547.277344 248.145798 37429.492188 262.193024 11934.143555 274.071472 1134586.25 303.520782 9456.061523 305.939117 23950.529297 305.98175 47061.105469 306.00412 93402.601562 306.024475 281390.1875 306.039276 192012.59375 306.097748 37345352.0 306.156036 198908.234375 306.171204 288609.46875 306.191071 80568.75 306.211914 40684.429688 306.236633 44492.457031 306.255951 7316.602539 END IONS BEGIN IONS TITLE=CCMSLIB00016351300 PEPMASS=306.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO6S/c1-18-3-2-6(10(16)17)11-4-7(13)9(15)8(14)5-12/h6-9,11-15H,2-5H2,1H3,(H,16,17)/t6-,7-,8+,9-/m0/s1 INCHIAUX=VDKSGLTVVPPERQ-MAUMQABQSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351300 SCANS=8273 66.175453 21226.095703 76.522713 64777.316406 81.972893 24152.912109 90.586121 21566.085938 92.550797 99436.039062 110.61055 26400.117188 119.950867 23559.205078 157.047073 45386.84375 190.311462 26650.867188 227.233307 25359.007812 274.071503 849926.1875 306.00412 59515.128906 306.024872 236817.875 306.039215 186832.078125 306.097748 32454368.0 306.155701 170845.0625 306.171265 235310.6875 328.25824 25176.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016351301 PEPMASS=267.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_ribose (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O6/c11-3-1-2-6(10(17)18)12-4-7(14)9(16)8(15)5-13/h6-9,12-16H,1-5,11H2,(H,17,18)/t6?,7-,8+,9-/m0/s1 INCHIAUX=SWHIKKJWKDVSIJ-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351301 SCANS=8274 50.172112 3865.205566 51.935699 5103.256348 52.01976 8434.568359 56.050571 5014.547852 57.03434 32199.087891 58.202209 4438.524414 60.045231 87539.210938 61.023548 4620.029297 61.0271 5640.126465 61.029861 11881.099609 66.778313 18264.992188 68.050346 13014.863281 69.030739 6552.746582 69.034271 84869.539062 70.029823 7619.915527 70.065903 313461.71875 70.068947 6807.474121 71.049911 23252.40625 71.146477 4379.23877 73.025429 5304.283203 73.029411 16127.006836 74.024361 47662.109375 76.040039 11050.178711 80.050278 16753.171875 81.034187 53360.914062 82.029198 5656.816406 84.045013 17178.533203 84.081261 5078.854492 85.028961 5621.441895 85.767509 5287.146973 86.024269 41051.101562 87.044579 9166.594727 87.055893 61989.773438 87.060768 6970.558105 88.028839 9425.086914 88.039886 1728965.875 91.039162 5260.115723 92.550842 6575.827637 96.225906 5709.467773 98.060577 55041.664062 99.044487 153080.953125 99.050537 10507.724609 99.055412 7238.840332 99.092079 6719.452637 100.03981 32878.796875 100.045357 4661.826172 101.071411 70539.109375 102.055527 23641.419922 104.034714 5316.361328 108.044647 21917.578125 110.060516 7184.898438 114.055496 18299.712891 115.039177 6967.00293 115.086723 14853.454102 116.034737 41262.28125 116.041733 7076.536621 116.070831 765602.5 117.054909 41652.648438 117.066048 17248.333984 117.869598 5797.737793 118.050011 15740.96582 122.941544 6723.345215 126.055023 151117.1875 127.086823 14305.035156 128.034225 55677.230469 128.070847 23934.193359 129.06636 8351.538086 130.050049 6335.213379 133.050812 13179.959961 133.060791 286897.0 134.045593 10662.551758 134.081161 648853.625 135.065338 31729.404297 142.049973 25083.816406 142.085968 8176.07373 144.065506 309500.4375 145.050354 6306.351562 145.060654 193464.546875 146.044785 64505.949219 150.054642 6319.277344 151.086151 7220.973633 152.09166 807736.375 154.049881 41334.859375 160.060562 23458.992188 160.096878 70115.5 162.075958 1146540.875 168.066269 6719.205566 172.060196 151444.609375 175.070892 9887.520508 178.106979 13871.864258 186.063324 3899.962158 186.075912 198883.421875 186.093323 9192.34082 186.111969 75789.25 190.070862 1417110.5 190.105988 9637.072266 199.98999 11149.875977 203.102448 107601.507812 204.066696 11029.799805 204.086594 708777.8125 204.122604 269015.0 204.142227 11061.369141 206.138184 6208.045898 208.028839 12716.914062 208.040482 32245.429688 208.048752 21714.091797 208.081421 4258851.0 208.122025 27798.505859 214.070923 14966.774414 216.291519 5511.046875 221.112976 1185447.125 222.097122 122084.78125 222.131592 12957.770508 231.097687 10574.788086 231.133804 103957.304688 232.081406 74479.796875 232.117828 23644.892578 249.107773 177612.15625 249.144119 400921.03125 250.091751 211403.71875 250.128159 355855.96875 250.148712 4557.032715 267.058624 58363.675781 267.070648 36915.679688 267.118256 8284608.0 267.153595 1533719.625 267.178406 69350.5 267.19873 19068.375 267.212494 14903.290039 267.229584 12422.155273 281.214722 7975.223145 END IONS BEGIN IONS TITLE=CCMSLIB00016351302 PEPMASS=267.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_ribose (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H22N2O6/c11-6(10(17)18)2-1-3-12-4-7(14)9(16)8(15)5-13/h6-9,12-16H,1-5,11H2,(H,17,18)/t6?,7-,8+,9-/m0/s1 INCHIAUX=DMNQTTMQNCWMND-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351302 SCANS=8275 50.172112 3865.205566 51.935699 5103.256348 52.01976 8434.568359 56.050571 5014.547852 57.03434 32199.087891 58.202209 4438.524414 60.045231 87539.210938 61.023548 4620.029297 61.0271 5640.126465 61.029861 11881.099609 66.778313 18264.992188 68.050346 13014.863281 69.030739 6552.746582 69.034271 84869.539062 70.029823 7619.915527 70.065903 313461.71875 70.068947 6807.474121 71.049911 23252.40625 71.146477 4379.23877 73.025429 5304.283203 73.029411 16127.006836 74.024361 47662.109375 76.040039 11050.178711 80.050278 16753.171875 81.034187 53360.914062 82.029198 5656.816406 84.045013 17178.533203 84.081261 5078.854492 85.028961 5621.441895 85.767509 5287.146973 86.024269 41051.101562 87.044579 9166.594727 87.055893 61989.773438 87.060768 6970.558105 88.028839 9425.086914 88.039886 1728965.875 91.039162 5260.115723 92.550842 6575.827637 96.225906 5709.467773 98.060577 55041.664062 99.044487 153080.953125 99.050537 10507.724609 99.055412 7238.840332 99.092079 6719.452637 100.03981 32878.796875 100.045357 4661.826172 101.071411 70539.109375 102.055527 23641.419922 104.034714 5316.361328 108.044647 21917.578125 110.060516 7184.898438 114.055496 18299.712891 115.039177 6967.00293 115.086723 14853.454102 116.034737 41262.28125 116.041733 7076.536621 116.070831 765602.5 117.054909 41652.648438 117.066048 17248.333984 117.869598 5797.737793 118.050011 15740.96582 122.941544 6723.345215 126.055023 151117.1875 127.086823 14305.035156 128.034225 55677.230469 128.070847 23934.193359 129.06636 8351.538086 130.050049 6335.213379 133.050812 13179.959961 133.060791 286897.0 134.045593 10662.551758 134.081161 648853.625 135.065338 31729.404297 142.049973 25083.816406 142.085968 8176.07373 144.065506 309500.4375 145.050354 6306.351562 145.060654 193464.546875 146.044785 64505.949219 150.054642 6319.277344 151.086151 7220.973633 152.09166 807736.375 154.049881 41334.859375 160.060562 23458.992188 160.096878 70115.5 162.075958 1146540.875 168.066269 6719.205566 172.060196 151444.609375 175.070892 9887.520508 178.106979 13871.864258 186.063324 3899.962158 186.075912 198883.421875 186.093323 9192.34082 186.111969 75789.25 190.070862 1417110.5 190.105988 9637.072266 199.98999 11149.875977 203.102448 107601.507812 204.066696 11029.799805 204.086594 708777.8125 204.122604 269015.0 204.142227 11061.369141 206.138184 6208.045898 208.028839 12716.914062 208.040482 32245.429688 208.048752 21714.091797 208.081421 4258851.0 208.122025 27798.505859 214.070923 14966.774414 216.291519 5511.046875 221.112976 1185447.125 222.097122 122084.78125 222.131592 12957.770508 231.097687 10574.788086 231.133804 103957.304688 232.081406 74479.796875 232.117828 23644.892578 249.107773 177612.15625 249.144119 400921.03125 250.091751 211403.71875 250.128159 355855.96875 250.148712 4557.032715 267.058624 58363.675781 267.070648 36915.679688 267.118256 8284608.0 267.153595 1533719.625 267.178406 69350.5 267.19873 19068.375 267.212494 14903.290039 267.229584 12422.155273 281.214722 7975.223145 END IONS BEGIN IONS TITLE=CCMSLIB00016351303 PEPMASS=300.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H21NO6/c16-8-12(18)13(19)11(17)7-15-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,15-19H,6-8H2,(H,20,21)/t10?,11-,12+,13-/m0/s1 INCHIAUX=LPZXNCALRXYDMS-WVMKXHBISA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351303 SCANS=8276 54.666119 11297.818359 57.0345 24887.464844 60.045132 16651.1875 60.345371 12037.84668 63.53371 17524.691406 69.034302 137938.90625 73.029099 27698.966797 75.034576 20081.515625 81.034042 23898.5625 85.400337 13655.568359 90.791603 14289.970703 91.054901 27457.455078 92.551804 36320.511719 98.060417 58689.511719 99.044456 229524.21875 103.054604 51457.679688 105.070099 150459.078125 107.049431 25297.974609 109.077469 15037.90332 112.858757 14605.712891 115.06279 15883.856445 116.070961 77989.273438 117.054688 70170.460938 119.073219 16101.09668 120.08094 901109.8125 120.087837 8887.416992 129.069916 21102.167969 130.065048 25308.978516 131.04921 95501.710938 132.065887 16987.087891 132.080765 992660.9375 132.088577 17981.445312 134.081039 393575.46875 134.096313 787606.875 142.389435 13750.65332 144.08046 35641.21875 146.096268 294818.9375 149.059753 42168.082031 150.091202 20767.179688 152.091919 16970.78125 158.096588 19848.111328 160.0345 33847.394531 161.037872 25557.294922 162.091507 86393.289062 163.650986 13831.09375 164.107101 18222.162109 166.086029 347991.40625 170.09613 17384.019531 178.085953 278263.65625 182.096527 28553.992188 192.101974 85722.023438 200.106827 47655.519531 208.097244 32173.330078 216.101822 18035.021484 218.117279 148680.296875 228.100861 14438.87793 236.127762 2142878.25 246.11351 24547.115234 254.08342 41943.296875 254.138321 7276519.5 254.194229 59484.601562 264.123108 38291.257812 282.133026 436568.5 300.072327 63782.242188 300.087769 41709.257812 300.143646 10043490.0 300.213776 69032.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351304 PEPMASS=322.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H21NO6/c16-8-12(18)13(19)11(17)7-15-10(14(20)21)6-9-4-2-1-3-5-9/h1-5,10-13,15-19H,6-8H2,(H,20,21)/t10?,11-,12+,13-/m0/s1 INCHIAUX=LPZXNCALRXYDMS-WVMKXHBISA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351304 SCANS=8277 54.71442 9960.926758 56.605949 10063.78418 59.84428 11168.439453 62.608891 11537.261719 68.671623 12322.368164 80.529778 27684.570312 92.552353 19777.078125 108.85006 12016.334961 137.883911 12385.545898 143.031265 61868.738281 157.047073 35502.941406 164.486786 13543.040039 167.558884 14260.099609 174.073532 1131413.5 180.435547 12946.004883 184.073975 20261.474609 213.059814 21644.912109 258.968933 14510.331055 276.120728 116084.820312 278.136292 24415.904297 304.115387 553455.3125 322.024902 39643.125 322.046906 116545.296875 322.062622 96023.992188 322.125671 16691525.0 322.188416 82747.0 322.20459 123050.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016351305 PEPMASS=250.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19NO6/c12-5-8(14)9(15)7(13)4-11-3-1-2-6(11)10(16)17/h6-9,12-15H,1-5H2,(H,16,17)/t6?,7-,8+,9-/m0/s1 INCHIAUX=GNYMFNPKDVIHMK-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351305 SCANS=8278 67.558807 2564.44165 70.06588 14999.619141 82.278923 2427.150635 83.653526 3084.887207 84.081413 13885.117188 92.550056 11437.669922 92.555763 5627.030762 96.080917 3035.969727 96.921478 2922.936523 99.044167 2544.624756 100.075737 6569.27832 114.091591 3718.926514 116.070877 37215.675781 128.070694 52001.609375 142.086227 27134.376953 153.812073 2710.556885 158.081055 3255.156494 165.754852 2737.941162 168.102646 3314.753662 186.112381 169292.53125 204.122894 656436.5625 214.105637 6396.465332 232.117828 88241.515625 232.141098 3075.554688 250.072952 9840.484375 250.128189 1552817.5 250.17067 8561.850586 250.181488 13763.897461 250.213669 4118.960449 END IONS BEGIN IONS TITLE=CCMSLIB00016351306 PEPMASS=250.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19NO6/c12-5-8(14)9(15)7(13)4-11-3-1-2-6(11)10(16)17/h6-9,12-15H,1-5H2,(H,16,17)/t6?,7-,8+,9-/m0/s1 INCHIAUX=GNYMFNPKDVIHMK-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351306 SCANS=8279 51.029999 2100.675781 51.601349 1670.562866 52.919399 2042.772095 53.176579 1729.498047 61.02956 2407.698486 62.531109 2349.813721 69.03392 2268.87085 70.062469 3515.026123 70.065819 16567.150391 81.033783 6444.433594 84.081123 10134.801758 92.54789 2098.354736 92.552933 8496.902344 99.04409 6521.916504 100.075974 6798.742188 105.069931 3668.999023 116.063873 3247.182617 116.070862 32545.667969 121.065109 3614.132324 123.177254 2357.348145 128.070633 55029.195312 142.086136 24809.339844 168.047455 5470.968262 186.112244 174123.671875 196.042679 5776.835938 204.108002 16910.474609 204.122849 633479.875 204.173538 12816.887695 214.051178 2903.628662 214.107513 4489.480957 224.10112 2206.598145 231.463333 2625.157715 232.117661 86541.46875 232.13446 2593.48291 233.846863 2752.767578 250.128204 1290801.75 250.18187 21371.300781 250.214584 4925.67627 END IONS BEGIN IONS TITLE=CCMSLIB00016351307 PEPMASS=272.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19NO6/c12-5-8(14)9(15)7(13)4-11-3-1-2-6(11)10(16)17/h6-9,12-15H,1-5H2,(H,16,17)/t6?,7-,8+,9-/m0/s1 INCHIAUX=GNYMFNPKDVIHMK-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351307 SCANS=8280 63.247822 6638.991211 68.026123 18134.050781 68.029404 7974.071289 83.01075 14850.046875 84.081032 22220.876953 92.547928 8393.764648 92.553101 28040.058594 95.010536 16613.855469 113.02095 23882.958984 118.972977 7638.105957 134.018738 335737.625 134.028809 16282.223633 134.057693 70259.296875 135.021774 34598.730469 136.023117 187801.1875 136.073181 82850.484375 137.759445 7461.443848 143.031418 114856.585938 148.073242 8183.658691 150.052628 13820.263672 157.046768 29156.75 163.008621 7366.336914 167.537704 7616.147461 196.094406 20296.753906 204.123749 37435.691406 226.104477 122826.367188 254.099503 1037202.0625 272.049133 47102.402344 272.110077 7546838.5 272.157471 45914.742188 272.171051 48235.417969 279.165436 7298.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016351308 PEPMASS=267.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_ribose (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H19NO6/c12-5-8(14)9(15)7(13)4-11-3-1-2-6(11)10(16)17/h6-9,12-15H,1-5H2,(H,16,17)/t6?,7-,8+,9-/m0/s1 INCHIAUX=GNYMFNPKDVIHMK-HNACHXKJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351308 SCANS=8281 50.172112 3865.205566 51.935699 5103.256348 52.01976 8434.568359 56.050571 5014.547852 57.03434 32199.087891 58.202209 4438.524414 60.045231 87539.210938 61.023548 4620.029297 61.0271 5640.126465 61.029861 11881.099609 66.778313 18264.992188 68.050346 13014.863281 69.030739 6552.746582 69.034271 84869.539062 70.029823 7619.915527 70.065903 313461.71875 70.068947 6807.474121 71.049911 23252.40625 71.146477 4379.23877 73.025429 5304.283203 73.029411 16127.006836 74.024361 47662.109375 76.040039 11050.178711 80.050278 16753.171875 81.034187 53360.914062 82.029198 5656.816406 84.045013 17178.533203 84.081261 5078.854492 85.028961 5621.441895 85.767509 5287.146973 86.024269 41051.101562 87.044579 9166.594727 87.055893 61989.773438 87.060768 6970.558105 88.028839 9425.086914 88.039886 1728965.875 91.039162 5260.115723 92.550842 6575.827637 96.225906 5709.467773 98.060577 55041.664062 99.044487 153080.953125 99.050537 10507.724609 99.055412 7238.840332 99.092079 6719.452637 100.03981 32878.796875 100.045357 4661.826172 101.071411 70539.109375 102.055527 23641.419922 104.034714 5316.361328 108.044647 21917.578125 110.060516 7184.898438 114.055496 18299.712891 115.039177 6967.00293 115.086723 14853.454102 116.034737 41262.28125 116.041733 7076.536621 116.070831 765602.5 117.054909 41652.648438 117.066048 17248.333984 117.869598 5797.737793 118.050011 15740.96582 122.941544 6723.345215 126.055023 151117.1875 127.086823 14305.035156 128.034225 55677.230469 128.070847 23934.193359 129.06636 8351.538086 130.050049 6335.213379 133.050812 13179.959961 133.060791 286897.0 134.045593 10662.551758 134.081161 648853.625 135.065338 31729.404297 142.049973 25083.816406 142.085968 8176.07373 144.065506 309500.4375 145.050354 6306.351562 145.060654 193464.546875 146.044785 64505.949219 150.054642 6319.277344 151.086151 7220.973633 152.09166 807736.375 154.049881 41334.859375 160.060562 23458.992188 160.096878 70115.5 162.075958 1146540.875 168.066269 6719.205566 172.060196 151444.609375 175.070892 9887.520508 178.106979 13871.864258 186.063324 3899.962158 186.075912 198883.421875 186.093323 9192.34082 186.111969 75789.25 190.070862 1417110.5 190.105988 9637.072266 199.98999 11149.875977 203.102448 107601.507812 204.066696 11029.799805 204.086594 708777.8125 204.122604 269015.0 204.142227 11061.369141 206.138184 6208.045898 208.028839 12716.914062 208.040482 32245.429688 208.048752 21714.091797 208.081421 4258851.0 208.122025 27798.505859 214.070923 14966.774414 216.291519 5511.046875 221.112976 1185447.125 222.097122 122084.78125 222.131592 12957.770508 231.097687 10574.788086 231.133804 103957.304688 232.081406 74479.796875 232.117828 23644.892578 249.107773 177612.15625 249.144119 400921.03125 250.091751 211403.71875 250.128159 355855.96875 250.148712 4557.032715 267.058624 58363.675781 267.070648 36915.679688 267.118256 8284608.0 267.153595 1533719.625 267.178406 69350.5 267.19873 19068.375 267.212494 14903.290039 267.229584 12422.155273 281.214722 7975.223145 END IONS BEGIN IONS TITLE=CCMSLIB00016351309 PEPMASS=240.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO7/c10-2-4(8(15)16)9-1-5(12)7(14)6(13)3-11/h4-7,9-14H,1-3H2,(H,15,16)/t4?,5-,6+,7-/m0/s1 INCHIAUX=XFBOXWVZNCWXDA-VCMXMKNLSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351309 SCANS=8282 51.405689 15913.857422 53.008862 17499.867188 55.507759 18384.1875 56.183899 14997.694336 57.03426 49749.828125 58.06591 52497.242188 60.045212 146874.921875 61.02935 31371.306641 69.034271 145772.984375 72.04528 153902.109375 73.029007 51713.367188 74.060638 206917.265625 81.033813 24794.351562 86.060577 67551.59375 88.039864 169196.671875 88.632874 18056.488281 90.055634 144241.625 92.547508 24524.78125 92.553017 67676.09375 98.060379 52441.5 99.044418 225596.609375 102.055183 85728.179688 106.050301 443490.84375 110.060532 25488.5625 112.075699 33270.257812 115.062477 50698.867188 116.071136 23731.484375 117.054779 55691.816406 118.042107 35979.308594 118.050049 623793.9375 128.069763 20105.189453 130.050293 50626.164062 130.086105 31088.488281 132.065445 77832.546875 134.081192 25798.462891 140.070129 94307.101562 148.059677 41104.464844 156.064972 60290.355469 158.081039 267101.40625 160.983551 21563.4375 168.064529 32514.546875 176.091583 2314510.0 178.008514 307666.28125 186.076309 37959.921875 194.102173 3364528.75 194.165253 65131.992188 204.08667 214418.125 222.074799 37065.746094 222.09697 896001.625 222.119476 28734.564453 240.057648 71809.195312 240.107407 13998264.0 240.17366 76152.679688 240.195297 27333.875 240.268143 56209.328125 244.51767 23824.982422 END IONS BEGIN IONS TITLE=CCMSLIB00016351310 PEPMASS=262.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO7/c10-2-4(8(15)16)9-1-5(12)7(14)6(13)3-11/h4-7,9-14H,1-3H2,(H,15,16)/t4?,5-,6+,7-/m0/s1 INCHIAUX=XFBOXWVZNCWXDA-VCMXMKNLSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351310 SCANS=8283 51.715431 1949.322998 51.71796 2013.293457 56.902779 1683.835449 58.681438 1871.0802 65.521606 2988.727783 71.272743 1994.896484 78.151009 2103.599609 78.843742 1772.756592 79.123871 1761.300537 81.034286 10417.999023 92.550079 2720.459473 105.06987 3366.138184 118.065247 8264.820312 130.064835 5220.976562 132.080948 3787.289551 133.031876 3953.829102 143.031845 7386.516602 144.081131 2358.198975 157.978516 2285.87915 162.393814 2347.989502 168.173706 3507.959229 174.073425 21076.558594 189.13884 8993.904297 199.990616 48376.269531 200.088699 7219.041016 214.067123 2720.564453 216.084381 9661.029297 216.17569 6444.591309 218.099869 8250.730469 232.078888 189935.234375 234.097031 3010.231201 244.079132 37382.699219 244.118729 2693.371582 245.14537 23039.019531 248.982468 6466.581055 262.031952 12324.451172 262.089447 1752552.0 262.134003 9073.790039 262.147369 9682.451172 262.180084 15913.370117 262.224121 3928.805908 262.251984 38611.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016351311 PEPMASS=339.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H22N2O6/c19-8-14(21)15(22)13(20)7-18-12(16(23)24)5-9-6-17-11-4-2-1-3-10(9)11/h1-4,6,12-15,17-22H,5,7-8H2,(H,23,24)/t12?,13-,14+,15-/m0/s1 INCHIAUX=DIISHPKTBYWDGT-DKUMPPAJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351311 SCANS=8284 60.045078 9637.496094 67.134048 3253.911133 69.034042 12300.540039 74.024223 4771.166016 75.152962 2812.759766 81.034027 5534.269531 82.851707 3111.662842 84.787361 3597.781006 86.02401 4119.702637 88.039864 245566.5625 88.044701 3218.736572 92.548409 5887.523926 92.554787 10340.141602 98.06031 8468.969727 99.044403 15574.042969 108.044617 3418.961914 116.070953 6663.50293 117.055153 6341.697266 118.065208 24144.271484 126.054779 17797.082031 130.066055 4902.629395 132.08078 419444.625 132.088684 6180.710449 134.070999 5263.688965 134.081116 92700.9375 135.064743 8032.26709 142.065216 5776.54541 143.072937 5629.726562 144.065399 37425.9375 144.080627 94274.359375 144.089111 2668.232178 146.059952 410084.34375 146.069305 6089.51123 152.091644 370317.71875 154.049728 6734.40332 158.083557 6124.230469 159.09166 10445.171875 160.061584 4269.291504 160.075302 8598.667969 162.075989 118605.25 170.060013 18408.796875 171.091339 3325.068359 171.262177 3687.724365 172.060379 17130.162109 188.070465 1171818.625 190.070877 121906.328125 205.097061 3850.958008 208.08139 775923.0 208.537796 4248.651367 238.758957 3579.692627 275.139771 10335.314453 276.087921 13464.573242 293.14917 252808.90625 321.143066 9379.870117 339.070587 8619.012695 339.154724 1512793.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351312 PEPMASS=361.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H22N2O6/c19-8-14(21)15(22)13(20)7-18-12(16(23)24)5-9-6-17-11-4-2-1-3-10(9)11/h1-4,6,12-15,17-22H,5,7-8H2,(H,23,24)/t12?,13-,14+,15-/m0/s1 INCHIAUX=DIISHPKTBYWDGT-DKUMPPAJSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351312 SCANS=8285 90.282158 6908.222656 92.551376 14661.805664 98.353416 3178.932373 110.021393 5849.969727 143.031418 76955.976562 143.260513 3663.752441 149.520126 3347.626221 162.050095 29661.035156 174.073563 404152.1875 182.05751 214699.828125 182.07399 6870.313477 182.081207 4427.715332 186.073593 316905.375 210.052399 200059.046875 213.061172 6638.066406 223.083618 8687.141602 226.044952 8898.78418 230.063293 331701.84375 231.072159 5037.921387 315.130859 22900.757812 317.147339 8947.173828 343.092865 2394.295898 343.125946 100765.71875 361.042786 19856.533203 361.06366 15658.411133 361.136444 3484368.0 361.230896 25280.623047 361.308685 5097.112793 END IONS BEGIN IONS TITLE=CCMSLIB00016351313 PEPMASS=252.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO6/c1-5(2)8(10(16)17)11-3-6(13)9(15)7(14)4-12/h5-9,11-15H,3-4H2,1-2H3,(H,16,17)/t6-,7+,8?,9-/m0/s1 INCHIAUX=ZJUWZSLERPJFEC-CUIKDFOKSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351313 SCANS=8286 51.533901 5734.544922 59.231659 3133.573242 61.029381 3838.129639 63.035019 7357.319824 69.034279 20387.492188 70.06633 3977.196045 72.077728 5759.960938 72.081444 47628.617188 73.029007 3989.200684 81.033989 3970.93335 82.621971 3302.061035 84.081268 37178.894531 86.092346 5853.438477 86.096977 58197.238281 92.550194 11417.670898 92.555672 3881.303711 98.060181 15036.907227 98.09684 23435.445312 99.044571 29567.382812 102.091728 18136.28125 103.474136 3885.391602 114.091476 9108.000977 116.070663 16378.083008 116.107407 3854.029785 117.054543 11350.735352 117.069962 5781.036621 118.079742 4002.217041 118.086487 40428.476562 128.106842 4887.136719 129.980988 3636.531494 130.086182 51266.472656 134.081177 107806.523438 137.563522 3168.474609 140.370316 3588.730957 144.101837 13427.776367 152.106873 6088.373535 158.117889 4603.220215 170.116776 36247.351562 184.001434 67797.5 188.128021 378808.0 206.085678 10605.626953 206.098831 12006.485352 206.13855 2355364.5 206.169647 11340.761719 206.179352 16069.910156 224.095566 16305.606445 234.133408 49709.785156 252.08902 41167.152344 252.14386 2982295.5 252.198181 17102.671875 252.215286 7694.146973 END IONS BEGIN IONS TITLE=CCMSLIB00016351314 PEPMASS=274.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO6/c1-5(2)8(10(16)17)11-3-6(13)9(15)7(14)4-12/h5-9,11-15H,3-4H2,1-2H3,(H,16,17)/t6-,7+,8?,9-/m0/s1 INCHIAUX=ZJUWZSLERPJFEC-CUIKDFOKSA-N PUBMED=ribose_Amine_batch1_P1_D10.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351314 SCANS=8287 56.332878 2873.338135 66.286758 3152.269531 68.530212 8161.182617 71.982811 3384.73584 72.07486 2778.011719 92.55056 10629.649414 107.671982 3044.410156 141.925858 3378.349609 143.032272 4390.276855 160.033905 7413.978027 166.70369 3493.174805 174.073578 317654.28125 228.120667 25450.863281 228.939377 4289.690918 256.115173 64856.171875 274.045715 9946.862305 274.072571 224182.0625 274.125763 3926598.0 274.174164 23659.316406 274.187958 20929.410156 274.205994 12046.180664 274.250519 7971.82666 274.275421 10664.334961 END IONS BEGIN IONS TITLE=CCMSLIB00016351315 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H18NO7P/c9-4-6(11)7(12)5(10)3-8-1-2-16(13,14)15/h5-12H,1-4H2,(H2,13,14,15)/t5-,6+,7-/m0/s1 INCHIAUX=ZIFYJOQKXOXGNL-XVMARJQXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351315 SCANS=8288 53.535751 2086.041016 57.034458 2035.211426 61.029419 2442.594238 63.591492 1985.132202 65.021072 2434.841064 66.65123 2112.621094 66.783508 2114.047607 69.034187 14903.729492 69.070587 2631.65918 78.009644 2179.531006 80.197327 2024.390259 80.974762 2167.935547 81.033974 18895.089844 92.548737 5256.674316 92.554642 5517.828125 97.00518 9254.037109 99.04438 25398.570312 105.069992 9634.694336 109.005203 35179.628906 117.054466 4318.776855 120.021111 5332.34082 126.031448 247874.21875 126.038673 2784.44873 128.070129 2276.346436 134.036606 2569.23584 138.031265 231684.3125 146.080978 46378.0 150.03096 5683.184082 152.036697 2106.019775 152.047058 48630.617188 156.498932 2209.632812 164.046509 12005.149414 164.091629 28395.693359 168.041702 37981.28125 176.047119 26529.794922 178.061981 4933.827148 178.106628 2811.593994 188.04686 71863.460938 189.233276 2378.294434 191.977127 38487.363281 204.138763 2727.194092 204.96077 2303.831543 206.057266 23661.578125 224.067917 9582.306641 232.317261 2454.415771 242.078308 240173.046875 260.016815 4449.292969 260.031403 12613.636719 260.088898 1943670.0 260.146667 12585.948242 260.162842 10384.649414 260.216919 2730.233887 260.237457 36399.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016351316 PEPMASS=282.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H18NO7P/c9-4-6(11)7(12)5(10)3-8-1-2-16(13,14)15/h5-12H,1-4H2,(H2,13,14,15)/t5-,6+,7-/m0/s1 INCHIAUX=ZIFYJOQKXOXGNL-XVMARJQXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351316 SCANS=8289 66.653557 2304.378418 76.364059 1811.100098 81.034027 36143.574219 91.054703 2111.403564 92.553421 6364.285156 105.070152 5714.364746 116.136353 1829.99292 130.986786 4278.696777 134.096588 12117.954102 134.64772 1960.938965 140.847046 2649.735352 142.002655 2442.988037 148.013031 2266.466309 156.018326 4438.164551 160.012894 4466.139648 174.028473 3480.803955 174.073532 18109.322266 200.106918 5858.961914 219.098129 2304.316406 228.450439 2059.571045 229.990707 2084.692627 246.049683 51171.109375 246.075424 2234.54541 264.060333 51120.746094 264.086761 3804.180664 282.005249 2748.229004 282.037537 4237.567871 282.07077 402484.8125 282.139587 3775.845947 282.149567 4784.066895 282.21936 2972.694824 282.315216 9064.637695 END IONS BEGIN IONS TITLE=CCMSLIB00016351317 PEPMASS=286.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1 INCHI=InChI=1S/C13H19NO6/c15-7-10(17)12(18)9(16)6-14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2,(H,19,20)/t9-,10+,11?,12-/m0/s1 INCHIAUX=LIEXQVQWPBDHST-MBYGNEARSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351317 SCANS=8290 50.18119 2781.27002 53.095009 2243.581787 56.922691 2257.111328 57.034248 9525.667969 60.029831 4033.729004 60.045181 4335.983398 61.029331 4046.191406 62.509022 2745.182373 62.94429 2397.196777 62.98251 3368.967041 69.034264 37922.390625 70.065857 4043.902832 70.581902 2353.997314 71.049789 4962.319336 71.531021 5598.732422 73.029068 6413.209473 79.054848 37451.175781 81.033997 5943.750977 87.044594 4032.843506 89.482483 2708.925537 91.054703 32507.583984 92.551247 5500.89502 95.04966 13491.655273 96.111923 2328.377441 98.060463 28339.310547 99.044487 62573.167969 105.070358 3338.22876 106.059776 1972.227295 106.065407 78527.382812 106.072594 3978.587891 107.042221 5352.688477 107.049454 101000.664062 115.06308 15185.483398 116.070831 41294.324219 117.055107 16909.025391 118.065201 72374.460938 118.073097 5619.408203 120.080933 69104.960938 123.643272 2847.430908 125.691322 2753.616211 132.065277 6682.921875 132.080658 27327.511719 134.081116 241957.65625 134.089127 4633.133789 135.043945 712144.375 135.060989 5616.826172 135.064911 7974.033691 136.075424 22548.853516 137.059402 4272.700195 143.819107 3021.525635 148.07547 13818.55957 150.091415 4926.100586 152.071472 85739.671875 152.091522 318525.21875 152.101303 4665.771973 153.054703 6508.263184 162.018997 12591.776367 162.091171 5504.712891 164.028946 8767.214844 164.070358 126702.476562 167.937546 2912.344238 178.086105 18701.353516 184.001556 32919.675781 184.979568 34902.257812 186.011124 33927.710938 186.091629 8840.376953 192.100006 5657.041016 194.080521 7381.745117 202.087067 3502.281006 204.021667 84280.984375 204.101456 24825.568359 222.112137 435644.125 223.029251 5643.296387 240.072174 12310.788086 240.12262 1763488.875 240.162613 10873.990234 240.173248 13027.598633 250.106827 8800.78125 268.117279 151383.3125 286.026855 100402.59375 286.061127 17029.775391 286.075226 10807.417969 286.128052 2736632.75 286.179016 18502.775391 286.194672 18128.427734 286.27301 7111.575195 286.307373 3951.239746 END IONS BEGIN IONS TITLE=CCMSLIB00016351318 PEPMASS=308.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1 INCHI=InChI=1S/C13H19NO6/c15-7-10(17)12(18)9(16)6-14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9-12,14-18H,6-7H2,(H,19,20)/t9-,10+,11?,12-/m0/s1 INCHIAUX=LIEXQVQWPBDHST-MBYGNEARSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351318 SCANS=8291 51.182671 2159.496094 52.058411 2475.117432 63.669411 2709.200195 68.474709 2341.861816 77.025993 3693.531006 90.33448 2687.49707 92.550529 6561.556152 113.486588 2880.963135 121.36599 2657.964355 129.030945 16495.257812 157.025848 16848.494141 157.047104 8784.876953 174.041977 12787.273438 174.049255 11128.612305 174.073502 2134470.75 174.104996 13774.894531 175.035767 3013.211182 184.000992 5745.123535 251.586212 2843.061768 264.120148 131086.4375 267.127869 3903.572266 290.09906 13904.131836 308.03598 12492.825195 308.053314 9246.405273 308.109802 1973181.875 308.169098 9385.368164 308.184052 14847.813477 308.250153 3031.322021 END IONS BEGIN IONS TITLE=CCMSLIB00016351319 PEPMASS=361.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H20N2O9/c17-6-12(20)13(21)11(19)5-15-8(14(22)23)3-7-1-2-10(18)9(4-7)16(24)25/h1-2,4,8,11-13,15,17-21H,3,5-6H2,(H,22,23)/t8-,11-,12+,13-/m0/s1 INCHIAUX=QPVWCVAYEPEYHS-KNDHEWATSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351319 SCANS=8292 57.034199 5553.883301 62.891811 2576.309082 69.034218 41867.976562 71.049896 3075.32666 73.028908 8052.383789 79.321281 3126.55249 81.034042 15786.146484 84.236229 2513.900146 90.279602 3461.972656 92.55191 14332.541992 97.052597 3748.490479 98.060532 10008.755859 99.044456 57467.785156 115.063004 15122.008789 116.070824 12791.307617 117.044899 5224.977539 117.054916 12453.039062 120.05732 7245.693359 126.910683 2521.572754 134.081055 44851.429688 145.039276 6503.027832 146.047577 5596.942383 146.059921 11406.242188 147.054947 7633.732422 147.067612 14729.145508 148.038223 4039.29126 152.03421 13698.818359 152.091141 4211.583984 163.049484 8006.863281 164.03392 13514.936523 166.049515 52023.152344 168.028915 26954.623047 171.055069 2809.048828 172.062729 3491.450928 175.050125 8658.904297 180.052322 3172.448242 181.060486 215317.59375 188.029526 3256.687012 189.065475 5212.188477 193.060684 194356.390625 195.076111 131122.9375 201.067291 3717.401123 207.076202 77701.25 210.039459 38976.597656 211.071106 43760.332031 211.234528 2858.380615 219.076157 6442.907715 223.07106 24668.869141 225.086502 3321.574707 227.06572 47186.894531 231.076324 3955.027832 239.065674 125666.734375 243.07547 3531.114258 249.10022 3572.972168 253.081116 26178.527344 261.087708 14857.379883 265.082794 4372.327148 269.076477 11538.131836 277.081818 5189.746094 279.097168 61467.707031 289.081879 5384.261719 297.107574 386428.65625 307.091034 5390.662109 315.041962 5269.046387 315.118011 710208.6875 325.101105 17309.263672 343.11264 109009.695312 361.123352 1468097.625 361.270325 5352.465332 END IONS BEGIN IONS TITLE=CCMSLIB00016351320 PEPMASS=383.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H20N2O9/c17-6-12(20)13(21)11(19)5-15-8(14(22)23)3-7-1-2-10(18)9(4-7)16(24)25/h1-2,4,8,11-13,15,17-21H,3,5-6H2,(H,22,23)/t8-,11-,12+,13-/m0/s1 INCHIAUX=QPVWCVAYEPEYHS-KNDHEWATSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351320 SCANS=8293 50.05146 2404.56665 58.534519 2266.439697 63.425388 2493.509277 92.552757 7984.556641 95.774933 6907.345703 100.324921 2501.870361 104.314903 2705.499756 104.992523 2844.598145 106.175392 2316.493652 124.967598 2582.988037 143.031235 4560.934082 146.018356 5653.455566 148.03418 9091.427734 174.073502 42802.210938 196.034348 30914.505859 206.040695 12444.209961 247.10997 4599.890137 365.094147 8830.683594 383.002472 13384.347656 383.026855 6071.805664 383.105347 1714152.875 383.206329 12709.84668 END IONS BEGIN IONS TITLE=CCMSLIB00016351321 PEPMASS=325.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C16H24N2O5/c1-23-11-2-3-13-12(6-11)10(7-18-13)4-5-17-8-14(20)16(22)15(21)9-19/h2-3,6-7,14-22H,4-5,8-9H2,1H3/t14-,15+,16-/m0/s1 INCHIAUX=ASEPJKWZHZRKNL-XHSDSOJGSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351321 SCANS=8294 58.02272 37872.675781 62.43972 36053.917969 63.023548 43528.707031 66.208351 33529.128906 67.472633 39542.980469 69.034447 44036.191406 75.370667 33839.691406 81.292503 45900.566406 92.549156 76802.429688 92.554733 83044.226562 99.044403 87145.953125 110.060577 52335.667969 128.07048 72123.171875 128.845947 43616.074219 130.064972 88234.523438 131.072968 127586.570312 134.081421 93418.984375 142.065384 67494.828125 143.072311 250191.703125 144.080765 90235.929688 146.081116 673055.75 146.093933 43530.554688 146.097336 41671.785156 147.079971 91597.429688 148.075333 738976.125 152.091568 1136031.875 159.067688 959206.875 162.091125 2087006.375 164.063232 99561.359375 164.091599 16667101.0 174.059464 355436.125 174.091171 57893932.0 174.122726 335219.03125 174.139877 53943.894531 174.149597 63059.476562 178.107178 71722.765625 325.095093 179879.4375 325.113556 95657.664062 325.17514 25847854.0 325.254089 184654.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016351322 PEPMASS=347.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C16H24N2O5/c1-23-11-2-3-13-12(6-11)10(7-18-13)4-5-17-8-14(20)16(22)15(21)9-19/h2-3,6-7,14-22H,4-5,8-9H2,1H3/t14-,15+,16-/m0/s1 INCHIAUX=ASEPJKWZHZRKNL-XHSDSOJGSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351322 SCANS=8295 55.190151 4706.959473 58.561989 4088.821045 72.842621 4432.767578 78.909279 4296.766602 86.787003 17765.408203 91.162582 4528.955078 92.5494 11261.786133 98.311462 4326.758789 140.975052 4818.533203 143.031189 11754.477539 144.080215 8848.208008 156.603516 5175.224121 157.046814 94440.828125 159.09169 10425.015625 160.075363 13666.230469 171.054733 9303.212891 174.091919 6011.453613 187.086716 20264.257812 201.102402 8360.433594 203.05777 5183.219727 203.386551 5181.689453 213.099457 22984.191406 247.312271 5021.112793 253.094833 9070.941406 271.084045 6152.791504 272.116241 6470.974121 279.140869 28460.625 285.102539 5948.115723 285.550079 5390.458008 286.106384 11201.555664 300.125793 10847.950195 301.134399 10463.070312 302.129272 9145.176758 318.121765 16466.050781 329.144867 5365.279297 330.122345 19675.365234 330.159851 45025.167969 332.132782 25577.111328 347.043427 21659.060547 347.068054 66764.078125 347.088562 40688.644531 347.156982 9166802.0 347.227234 60035.757812 347.244781 64154.488281 347.271881 22817.048828 347.294098 10189.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016351323 PEPMASS=265.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_ribose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H24N4O4/c11-10(12)14-4-2-1-3-13-5-7(16)9(18)8(17)6-15/h7-9,13,15-18H,1-6H2,(H4,11,12,14)/t7-,8+,9-/m0/s1 INCHIAUX=FFHQZWAVNXRHKS-YIZRAAEISA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351323 SCANS=8296 50.959572 2657.053711 51.484409 2314.199707 51.533791 4890.397949 59.397461 2366.021973 59.624809 2352.921387 60.056351 9512.015625 61.14336 2424.390869 66.295723 5903.989746 70.066116 3544.845215 71.074242 3072.714355 72.08149 65216.828125 75.530586 2984.957764 84.081284 36012.71875 92.553223 4503.728027 97.0765 38658.878906 98.096939 16825.160156 114.08622 6097.566895 114.102791 1180042.75 114.12825 7148.205566 127.086479 6299.325684 132.012573 2736.206299 144.080109 3584.602539 170.117432 26144.017578 178.107773 6630.94873 188.12796 195259.46875 206.098816 10685.958008 206.138474 1469487.0 223.166351 2838.273682 231.132935 5304.37207 248.16008 104697.328125 265.02594 7209.821289 265.128662 15293.120117 265.186646 2322495.25 265.233856 13226.487305 265.24472 12044.813477 END IONS BEGIN IONS TITLE=CCMSLIB00016351324 PEPMASS=265.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_ribose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H24N4O4/c11-3-1-2-4-13-10(12)14-5-7(16)9(18)8(17)6-15/h7-9,15-18H,1-6,11H2,(H3,12,13,14)/t7-,8+,9-/m0/s1 INCHIAUX=XSZYHMPJXGSCIU-YIZRAAEISA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351324 SCANS=8297 50.959572 2657.053711 51.484409 2314.199707 51.533791 4890.397949 59.397461 2366.021973 59.624809 2352.921387 60.056351 9512.015625 61.14336 2424.390869 66.295723 5903.989746 70.066116 3544.845215 71.074242 3072.714355 72.08149 65216.828125 75.530586 2984.957764 84.081284 36012.71875 92.553223 4503.728027 97.0765 38658.878906 98.096939 16825.160156 114.08622 6097.566895 114.102791 1180042.75 114.12825 7148.205566 127.086479 6299.325684 132.012573 2736.206299 144.080109 3584.602539 170.117432 26144.017578 178.107773 6630.94873 188.12796 195259.46875 206.098816 10685.958008 206.138474 1469487.0 223.166351 2838.273682 231.132935 5304.37207 248.16008 104697.328125 265.02594 7209.821289 265.128662 15293.120117 265.186646 2322495.25 265.233856 13226.487305 265.24472 12044.813477 END IONS BEGIN IONS TITLE=CCMSLIB00016351325 PEPMASS=288.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C13H21NO6/c15-7-12(19)13(20)11(18)6-14-4-3-8-1-2-9(16)10(17)5-8/h1-2,5,11-20H,3-4,6-7H2/t11-,12+,13-/m0/s1 INCHIAUX=GVVFEGGJJPJJIK-XQQFMLRXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351325 SCANS=8298 52.31081 1610.051636 56.324791 1986.464966 57.03421 2090.208984 69.034149 3050.412842 72.035347 3058.519287 91.054527 10898.635742 92.550827 5428.19043 99.044594 5216.114258 111.190987 2326.76123 116.070717 5372.291504 119.048958 12953.928711 130.20285 2238.849609 134.081177 46737.734375 137.059525 392499.9375 144.706909 2305.521484 146.080612 9535.291016 148.856964 2209.80835 149.060242 3680.990234 152.091537 127753.59375 154.08606 3020.22168 164.091904 15085.941406 166.085968 25413.826172 247.108337 7713.340332 252.119614 3784.993896 270.132812 38068.582031 288.143524 978423.3125 288.268036 3298.958496 END IONS BEGIN IONS TITLE=CCMSLIB00016351326 PEPMASS=288.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C13H21NO6/c15-7-12(19)13(20)11(18)6-14-4-3-8-1-2-9(16)10(17)5-8/h1-2,5,11-20H,3-4,6-7H2/t11-,12+,13-/m0/s1 INCHIAUX=GVVFEGGJJPJJIK-XQQFMLRXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351326 SCANS=8299 72.224716 11148.068359 72.413612 11010.091797 72.739189 12223.367188 92.551788 17162.037109 95.024467 49702.261719 104.04908 11234.1875 112.029846 27768.498047 112.034592 63295.367188 112.038048 45033.976562 112.050774 10222198.0 112.063728 55061.179688 112.067032 78579.703125 115.054382 20066.578125 132.080795 41496.96875 135.018005 12304.540039 138.182922 12364.397461 160.047852 72899.859375 160.054077 63736.390625 160.0755 12884019.0 160.103271 85023.9375 161.058746 14842.24707 177.102005 2143091.5 188.213776 13033.443359 220.037659 20913.318359 244.460159 12772.887695 END IONS BEGIN IONS TITLE=CCMSLIB00016351327 PEPMASS=238.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO6/c11-5-7(13)9(16)6(12)4-10-3-1-2-8(14)15/h6-7,9-13,16H,1-5H2,(H,14,15)/t6-,7+,9-/m0/s1 INCHIAUX=JRDXQVOXGSKYLW-OOZYFLPDSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351327 SCANS=8300 50.592461 1564.906494 53.833092 1682.562012 53.887508 1518.968994 60.38076 1757.483887 62.497742 1522.821533 77.370613 1655.024658 81.034073 2934.022461 86.060509 4756.696289 87.044479 9639.639648 88.466537 2017.255371 92.553917 2218.74707 98.060501 24173.900391 99.044571 3710.031738 104.070618 3603.312012 112.075539 3262.552979 116.070824 10615.900391 128.070557 2246.580566 134.081177 6827.449219 146.081741 2018.293213 152.091446 5957.375488 166.085602 3549.172607 173.984406 2988.625977 191.977036 79672.164062 202.107285 20272.955078 214.98912 2575.340088 220.117523 19561.816406 220.963409 1962.278809 238.12793 320423.09375 238.17894 5743.02002 246.783813 2211.267822 END IONS BEGIN IONS TITLE=CCMSLIB00016351328 PEPMASS=260.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO6/c11-5-7(13)9(16)6(12)4-10-3-1-2-8(14)15/h6-7,9-13,16H,1-5H2,(H,14,15)/t6-,7+,9-/m0/s1 INCHIAUX=JRDXQVOXGSKYLW-OOZYFLPDSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351328 SCANS=8301 51.96217 1723.63562 56.075241 1572.404419 68.310692 1590.953369 77.476021 1632.605713 86.621231 1786.679321 89.957764 1798.116699 92.549141 3171.741455 97.031631 1983.925171 107.516533 1841.456665 107.725838 1787.052734 109.025879 3234.276855 133.669174 2195.597656 174.07338 5079.191895 178.107559 11385.089844 182.789871 2195.126953 193.793091 1943.560059 225.692307 1817.10791 242.099365 37706.183594 260.110046 145229.859375 260.159149 58332.894531 278.070312 2311.324707 END IONS BEGIN IONS TITLE=CCMSLIB00016351329 PEPMASS=246.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C10H19N3O4/c14-5-9(16)10(17)8(15)4-11-2-1-7-3-12-6-13-7/h3,6,8-11,14-17H,1-2,4-5H2,(H,12,13)/t8-,9+,10-/m0/s1 INCHIAUX=UGJUWIJINUEQFQ-AEJSXWLSSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351329 SCANS=8302 61.534821 141133.984375 61.784679 34751.722656 63.56662 31083.623047 67.693893 31932.917969 68.050293 37583.078125 69.03418 94134.40625 73.029221 40679.410156 73.536201 32645.167969 81.034126 38783.097656 82.053688 64058.445312 83.060951 4376826.0 83.065277 67381.195312 92.550117 86617.890625 95.055946 58115.679688 95.060783 2262969.75 95.065727 39828.621094 99.044258 146004.84375 107.060371 42570.898438 108.470871 35280.746094 112.087196 1163154.75 124.077873 68947.070312 124.087013 1289174.0 128.070618 41969.550781 134.080856 195135.828125 138.102417 388766.3125 146.081131 1017823.5 152.091446 729609.8125 154.097366 129897.84375 162.102554 181520.609375 164.091599 2818536.0 174.102661 541526.75 199.342194 44291.867188 228.134033 1839828.75 246.077332 138884.3125 246.091797 448237.0625 246.102386 348661.75 246.144485 60022348.0 246.186462 349775.6875 246.197189 421834.375 246.212219 141413.96875 246.242203 62160.359375 248.015305 47490.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016351330 PEPMASS=323.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_ribose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H26N4O6/c13-12(14)15-4-2-1-3-7(11(21)22)16-5-8(18)10(20)9(19)6-17/h7-10,16-20H,1-6H2,(H,21,22)(H4,13,14,15)/t7-,8-,9+,10-/m0/s1 INCHIAUX=FDLVJIQREDLDAV-QEYWKRMJSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351330 SCANS=8303 53.373482 1789.004395 59.851269 1984.91687 60.34845 1964.988647 84.081306 29821.128906 86.096931 6185.314453 92.551643 3214.376953 92.782127 2312.327637 99.092056 2285.906738 105.69577 2002.820557 109.076492 2468.121826 112.076134 2104.088379 126.031532 53079.972656 126.102417 9821.226562 127.086456 9817.042969 128.118164 16343.568359 130.086044 5171.125488 134.081268 2559.224121 141.101746 3062.968506 142.086014 2833.576904 144.101501 3287.115479 144.113037 102362.921875 152.091217 14844.924805 172.108002 9027.322266 174.090637 4654.422363 181.050186 2314.908447 191.976776 7517.692383 194.277344 2295.711426 200.127426 4413.131348 202.143585 4696.12207 218.138107 19476.570312 220.154037 15941.305664 222.208923 2366.893799 245.151291 2597.736328 262.176086 5106.606445 263.159424 24846.544922 264.050751 3292.189209 264.143463 18048.482422 267.747955 2290.036377 279.201172 7320.198242 281.170776 5735.911621 282.037933 1968.108276 282.06134 75845.25 282.092712 3089.380615 305.181671 3309.673828 306.165375 14051.453125 323.191925 404979.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351331 PEPMASS=323.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_ribose (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H26N4O6/c13-7(11(21)22)3-1-2-4-15-12(14)16-5-8(18)10(20)9(19)6-17/h7-10,17-20H,1-6,13H2,(H,21,22)(H3,14,15,16)/t7-,8-,9+,10-/m0/s1 INCHIAUX=MQJMWQVTMHKADA-QEYWKRMJSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351331 SCANS=8304 53.373482 1789.004395 59.851269 1984.91687 60.34845 1964.988647 84.081306 29821.128906 86.096931 6185.314453 92.551643 3214.376953 92.782127 2312.327637 99.092056 2285.906738 105.69577 2002.820557 109.076492 2468.121826 112.076134 2104.088379 126.031532 53079.972656 126.102417 9821.226562 127.086456 9817.042969 128.118164 16343.568359 130.086044 5171.125488 134.081268 2559.224121 141.101746 3062.968506 142.086014 2833.576904 144.101501 3287.115479 144.113037 102362.921875 152.091217 14844.924805 172.108002 9027.322266 174.090637 4654.422363 181.050186 2314.908447 191.976776 7517.692383 194.277344 2295.711426 200.127426 4413.131348 202.143585 4696.12207 218.138107 19476.570312 220.154037 15941.305664 222.208923 2366.893799 245.151291 2597.736328 262.176086 5106.606445 263.159424 24846.544922 264.050751 3292.189209 264.143463 18048.482422 267.747955 2290.036377 279.201172 7320.198242 281.170776 5735.911621 282.037933 1968.108276 282.06134 75845.25 282.092712 3089.380615 305.181671 3309.673828 306.165375 14051.453125 323.191925 404979.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351332 PEPMASS=332.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H21NO8/c16-6-12(20)13(21)11(19)5-15-8(14(22)23)3-7-1-2-9(17)10(18)4-7/h1-2,4,8,11-13,15-21H,3,5-6H2,(H,22,23)/t8?,11-,12+,13-/m0/s1 INCHIAUX=IKJJGHSLYZMVHL-LGPYELJSSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351332 SCANS=8305 53.71236 1749.307617 69.034271 4775.533203 91.819237 1953.460083 92.550819 3276.239014 99.044296 5755.634277 105.070183 2452.083252 111.044243 4685.764648 117.054939 2928.297607 134.081299 20464.375 135.043976 9232.640625 137.059448 11370.054688 139.03891 14579.347656 152.07077 25042.236328 152.091034 12547.462891 164.070618 29794.419922 166.086243 24603.59375 176.015793 2893.806885 176.070007 2977.657715 178.086151 5005.625 181.049347 22190.478516 184.002609 6054.297363 196.034439 6760.76416 198.075836 11513.277344 210.075684 7122.202148 250.106995 4185.651367 264.021515 27548.177734 268.117554 64109.140625 286.081787 3740.164062 286.101562 4299.395996 286.128021 247445.328125 314.122925 13307.081055 332.133911 402922.125 332.330109 2986.592529 END IONS BEGIN IONS TITLE=CCMSLIB00016351333 PEPMASS=354.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H21NO8/c16-6-12(20)13(21)11(19)5-15-8(14(22)23)3-7-1-2-9(17)10(18)4-7/h1-2,4,8,11-13,15-21H,3,5-6H2,(H,22,23)/t8?,11-,12+,13-/m0/s1 INCHIAUX=IKJJGHSLYZMVHL-LGPYELJSSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351333 SCANS=8306 92.550682 8721.919922 97.953522 2385.176758 138.820129 2277.264404 139.060684 2144.364746 141.524597 2354.942871 142.805511 2059.103271 143.031143 3131.750488 151.116211 2051.505371 155.453552 2583.763184 157.231461 2269.219727 174.073349 35033.636719 190.105469 2234.86792 245.188034 2458.912598 286.02652 4662.35791 308.110596 2508.610596 313.044739 3352.865479 331.055237 8302.566406 336.104828 9931.097656 352.224457 2677.901367 354.115051 406634.59375 354.408661 6040.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016351334 PEPMASS=266.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO6/c1-6(2)3-7(11(17)18)12-4-8(14)10(16)9(15)5-13/h6-10,12-16H,3-5H2,1-2H3,(H,17,18)/t7?,8-,9+,10-/m0/s1 INCHIAUX=QVLVANHUFGBHRZ-UPBARMNASA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351334 SCANS=8307 55.037659 6235.79541 56.050621 2652.334229 57.034351 7171.629883 60.045219 4660.200684 61.026772 3115.734131 61.029598 5382.630371 64.717346 3360.325684 66.538712 8890.048828 67.34343 3047.908936 69.03421 30761.621094 70.984734 3226.038086 73.029137 6690.86377 81.034157 5884.290527 86.096939 99419.71875 88.039848 95309.414062 88.409119 3172.912598 98.060608 16468.296875 98.096817 21751.515625 99.044456 53525.433594 99.757637 3721.163086 100.112373 44612.015625 102.055183 8100.359375 106.163979 3344.376465 112.112328 31765.558594 115.062721 5852.973145 116.070953 21026.072266 117.054871 10285.655273 125.936234 4370.73584 128.071106 4300.253418 128.106674 19741.007812 130.123016 3402.895264 132.101746 67545.078125 134.055206 11255.03125 134.070786 5561.908691 134.081116 138240.75 140.959 5715.854492 144.101654 36906.527344 146.081223 11126.5625 152.959244 16576.361328 158.117737 20751.341797 162.993622 3895.374268 166.122604 11267.849609 172.132721 6414.719727 174.112473 6314.883789 174.130676 3258.243164 184.132889 52319.304688 196.03479 20153.962891 196.685059 4639.216797 197.038864 5611.506836 197.968338 9228.067383 197.978668 26670.851562 197.986588 19453.039062 198.016937 3859302.5 198.046143 23105.509766 198.055252 24172.734375 199.360718 5085.871582 199.378326 4004.263916 202.143463 661687.1875 216.027023 20395.427734 220.096466 7053.851074 220.109421 22129.601562 220.118454 15970.333008 220.154007 3289101.0 220.189438 23575.162109 220.19809 23247.917969 220.211349 6914.132324 221.731033 5360.058594 230.137543 8504.005859 239.042648 9634.654297 248.148834 109559.5 260.179108 3504.036621 266.004272 7508.735352 266.099701 21015.126953 266.159363 3938999.75 266.205261 20747.322266 266.218719 25992.316406 266.489166 4165.091309 268.257965 4919.221191 END IONS BEGIN IONS TITLE=CCMSLIB00016351335 PEPMASS=288.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO6/c1-6(2)3-7(11(17)18)12-4-8(14)10(16)9(15)5-13/h6-10,12-16H,3-5H2,1-2H3,(H,17,18)/t7?,8-,9+,10-/m0/s1 INCHIAUX=QVLVANHUFGBHRZ-UPBARMNASA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351335 SCANS=8308 53.640171 3053.806152 58.57476 2531.531006 64.187897 2987.105713 72.033943 5559.910156 72.826187 2854.974854 79.338707 2593.343262 90.976921 6953.234375 92.548126 5019.96582 92.554253 10157.920898 94.717918 3144.713379 115.88945 3421.709717 121.075012 3173.030273 137.058029 4056.017578 143.031876 3999.674316 157.046677 8292.251953 174.073502 366646.40625 197.970993 3075.087402 206.038742 4859.700195 214.487 3459.804443 226.950592 3859.113525 242.135773 34438.878906 270.107513 2383.794678 270.130524 122589.453125 288.05542 9215.015625 288.074554 30648.099609 288.087708 20903.339844 288.141205 3976115.0 288.194427 24136.333984 288.207855 29716.751953 288.226868 8039.516602 END IONS BEGIN IONS TITLE=CCMSLIB00016351336 PEPMASS=274.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H19NO7S/c1-9(2-3-17(14,15)16)4-6(11)8(13)7(12)5-10/h6-8,10-13H,2-5H2,1H3,(H,14,15,16)/t6-,7+,8-/m0/s1 INCHIAUX=GMSSAQQUSUMASY-RNJXMRFFSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351336 SCANS=8309 57.03429 78234.742188 57.369991 15454.484375 58.065929 38550.132812 58.774731 15712.500977 59.561501 16088.036133 60.40134 16390.183594 61.029308 54720.097656 68.522591 48351.035156 69.034264 144412.171875 70.06591 36758.902344 71.049873 20003.388672 73.029083 77441.21875 73.052513 16384.5625 75.044884 17738.189453 81.034019 159890.828125 84.081482 21531.013672 87.043953 18445.980469 91.039932 22946.298828 92.550797 84521.367188 99.044403 133056.90625 111.068039 37530.550781 117.054802 85754.046875 122.027092 218361.484375 129.078415 110953.875 138.022415 34619.0 140.037445 3032009.0 152.03743 5564554.0 160.096313 117532.085938 166.05307 3167769.75 174.111969 31353.296875 176.036957 21523.433594 178.05304 191739.828125 178.107697 24226.625 182.047913 438516.9375 192.068222 46732.226562 196.063431 35269.792969 208.063019 35364.230469 220.063446 214146.90625 233.097458 66612.960938 234.412979 19722.148438 238.074219 563659.625 256.084442 5107179.0 273.979736 28670.533203 274.032928 114257.25 274.095032 21374044.0 274.157532 136979.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016351337 PEPMASS=296.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H19NO7S/c1-9(2-3-17(14,15)16)4-6(11)8(13)7(12)5-10/h6-8,10-13H,2-5H2,1H3,(H,14,15,16)/t6-,7+,8-/m0/s1 INCHIAUX=GMSSAQQUSUMASY-RNJXMRFFSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351337 SCANS=8310 51.70229 18240.431641 52.795368 16918.681641 58.06588 32204.503906 66.056763 18667.736328 67.959221 16731.962891 70.065498 25273.412109 74.017807 46133.0625 84.081444 31083.105469 88.076347 39420.460938 90.977028 76202.703125 92.54921 39816.539062 92.554771 40526.527344 96.817162 19083.707031 113.021072 28006.728516 130.977356 181841.359375 145.577148 21541.236328 148.09671 46090.0625 151.548584 21183.982422 157.047104 108376.671875 158.963989 27904.15625 159.967804 36852.917969 160.003571 24105.080078 162.005096 25799.478516 162.019272 1567186.5 166.107147 318927.6875 170.078384 106283.046875 174.019302 902862.625 174.11261 176551.671875 175.09761 127459.1875 178.106781 108531.773438 188.035126 210235.5625 188.052689 24502.589844 188.089127 3883781.5 192.122696 668507.75 200.089539 29228.585938 204.029297 44894.753906 230.045532 56353.429688 260.056366 39380.234375 278.066437 1124780.125 296.007843 162218.015625 296.022766 119379.523438 296.076904 23061890.0 296.132477 116574.65625 296.147095 145395.546875 296.165375 52059.371094 296.185272 33832.410156 298.778107 20816.800781 311.086792 20911.220703 314.084106 21311.806641 END IONS BEGIN IONS TITLE=CCMSLIB00016351338 PEPMASS=296.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO8/c1-5(20-6(2)14)9(11(18)19)12-3-7(15)10(17)8(16)4-13/h5,7-10,12-13,15-17H,3-4H2,1-2H3,(H,18,19)/t5-,7+,8-,9+,10+/m1/s1 INCHIAUX=DOGHOAUERYVAEF-JTBFQXKRSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351338 SCANS=8311 56.050331 4652.009277 57.034401 5738.516602 58.065811 2110.174072 59.39539 1910.755005 66.864899 2268.455322 69.034233 16970.791016 70.06591 8589.720703 73.029198 4260.5625 74.060753 8744.921875 80.049911 2347.539795 81.034073 10473.977539 82.06588 3890.518799 86.060669 35678.445312 88.039993 4737.203613 90.977173 166924.109375 91.98053 57601.363281 92.549294 13984.861328 92.555603 4454.69873 98.060516 10615.734375 99.044563 33999.253906 100.076141 6272.791992 102.055328 33217.730469 103.039871 3227.473145 104.071373 2924.125732 112.075768 6674.780762 114.055351 19850.195312 115.062691 4722.945801 116.07077 23792.753906 117.054749 17107.175781 117.554237 2416.243652 120.065598 16728.408203 124.076424 3658.049561 124.480942 2283.006592 126.091583 2695.745605 128.071136 5534.04834 130.086304 8788.551758 132.065491 49741.109375 134.081192 18004.527344 135.065063 2496.90625 136.075714 5859.662109 141.052551 2875.039551 144.065216 21161.150391 144.081116 3244.829102 145.049835 7852.962402 145.084 9033.943359 146.081009 4545.710938 152.092209 4516.529297 152.958954 3182.471436 154.085968 17654.589844 156.065704 7010.000488 156.101379 3645.874268 158.081177 3198.209229 158.950882 4521.622559 158.963989 93006.226562 159.065323 10393.514648 159.967392 85073.515625 160.034698 5552.233398 162.064087 3129.479492 162.076263 8088.568359 164.091904 6274.665039 164.922211 2779.525146 165.095779 3776.573975 170.080917 6091.549316 172.096573 49121.722656 174.07608 12885.258789 174.11261 3760.191406 177.074844 12037.461914 182.081879 5364.999023 190.092117 2704.154297 190.107193 165699.71875 192.087433 4942.996582 200.091919 19138.855469 208.117752 23905.25 214.108093 4954.218262 218.102112 60050.539062 226.951904 10110.460938 227.954483 34043.5625 228.027435 41973.273438 232.117554 33784.589844 236.087891 6071.628418 236.092499 4576.430664 236.112518 304106.84375 242.102249 2427.008057 250.128281 100830.3125 254.123138 50531.132812 260.11264 15180.65332 278.12326 138001.875 296.133972 557399.1875 296.232849 3173.546387 END IONS BEGIN IONS TITLE=CCMSLIB00016351339 PEPMASS=318.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO8/c1-5(20-6(2)14)9(11(18)19)12-3-7(15)10(17)8(16)4-13/h5,7-10,12-13,15-17H,3-4H2,1-2H3,(H,18,19)/t5-,7+,8-,9+,10+/m1/s1 INCHIAUX=DOGHOAUERYVAEF-JTBFQXKRSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351339 SCANS=8312 62.9818 11176.866211 62.984829 4757.807617 65.212303 1909.300049 65.712631 2028.256592 66.925949 1923.48645 72.080772 7160.296875 72.446373 2156.282959 83.010406 2810.543213 89.30204 2148.057129 92.553177 8437.080078 113.020447 5019.152832 139.03653 21423.306641 140.067062 2845.953857 141.051895 3885.225586 143.031387 52393.054688 157.04657 9166.670898 174.111572 6277.287109 180.005676 7859.541504 182.001678 47224.941406 192.123306 14346.660156 203.983826 13818.731445 212.087219 3048.171875 214.070404 16405.806641 214.104721 73058.085938 214.1241 2337.597168 214.412704 2793.076416 216.083115 7070.021973 230.099701 16010.257812 236.112762 8120.046387 238.104507 20907.181641 240.08345 5458.48877 256.05899 2847.530762 256.078583 72803.273438 256.114807 343414.03125 258.094391 112495.359375 271.971466 5255.156738 272.11026 3153.55957 274.089325 151241.625 274.116516 2701.952148 282.094971 11838.368164 300.104889 359537.15625 318.03891 5287.783691 318.115509 744968.5625 318.14444 19501.398438 318.31543 9117.830078 END IONS BEGIN IONS TITLE=CCMSLIB00016351340 PEPMASS=256.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C13H21NO4/c15-9-12(17)13(18)11(16)8-14-7-6-10-4-2-1-3-5-10/h1-5,11-18H,6-9H2/t11-,12+,13-/m0/s1 INCHIAUX=UHSUQUHOOARZEP-XQQFMLRXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351340 SCANS=8313 50.66605 8131.342285 50.830132 8996.798828 51.024059 8663.461914 57.034351 19743.564453 59.43367 9264.541992 61.029381 9705.166016 64.037292 37726.914062 64.040398 16656.195312 68.817879 9634.772461 69.034248 68517.78125 71.049782 12108.100586 73.029091 29037.298828 77.039513 14495.414062 79.055237 16200.928711 87.599854 10675.691406 92.547821 9946.327148 92.552757 22383.886719 99.044418 66809.382812 103.054878 24097.707031 105.055511 26248.361328 105.070213 3485156.25 105.703888 9411.719727 111.239647 11297.095703 114.260933 9648.706055 116.070663 15920.731445 117.054642 27572.115234 117.069946 30464.404297 120.080948 29831.75 122.096558 236097.109375 131.085236 31450.410156 134.080963 25619.123047 134.096329 988470.125 146.08107 69789.148438 148.111923 219495.84375 148.123901 19551.15625 160.112656 51514.074219 164.091812 37732.230469 164.106934 134725.4375 184.11261 17401.728516 202.122253 49733.441406 210.127396 63688.371094 211.131805 18356.744141 220.132629 248140.96875 220.154343 11367.083008 236.128342 13059.716797 238.143631 1867979.0 256.081421 40868.636719 256.097717 93307.609375 256.110352 64515.148438 256.1539 14795822.0 256.198425 92992.367188 256.209839 109400.914062 256.22522 31008.001953 256.300018 29668.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016351341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C15H22N2O5/c18-8-14(21)15(22)13(20)7-16-4-3-9-6-17-12-2-1-10(19)5-11(9)12/h1-2,5-6,13-22H,3-4,7-8H2/t13-,14+,15-/m0/s1 INCHIAUX=UPDBCTSIMMHEKZ-ZNMIVQPWSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351341 SCANS=8314 51.279919 5020.876953 69.03421 7841.543457 77.788612 9815.461914 90.977173 32022.494141 92.55027 15893.339844 98.060547 6608.92627 99.044312 9967.892578 103.461349 5321.961426 115.054428 18467.275391 116.070534 7695.273438 117.056686 7914.519043 128.070435 15058.03125 130.065033 6729.720703 132.08078 49569.988281 133.064804 8127.371094 134.059998 90919.117188 134.080856 20625.703125 142.065506 11144.330078 146.070145 8161.745605 146.081161 107512.882812 148.075714 125164.234375 149.406235 6725.922852 152.091537 377538.28125 158.96405 9761.547852 159.06781 11154.400391 160.024323 10306.464844 160.047699 50044.859375 160.053986 33483.515625 160.075485 8280939.5 160.103104 52029.742188 160.111267 21622.056641 164.063202 13205.013672 164.091553 2419494.75 173.117249 6229.102539 175.05748 748962.875 176.064941 9786.099609 177.069778 9364.901367 188.065598 17538.666016 189.070297 33021.476562 197.039566 194454.640625 233.093338 12437.826172 265.026917 12865.455078 275.105469 7797.800293 293.116852 81244.570312 293.147644 9578.008789 311.130646 147949.015625 311.159393 4386496.0 311.234131 28415.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016351342 PEPMASS=333.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C15H22N2O5/c18-8-14(21)15(22)13(20)7-16-4-3-9-6-17-12-2-1-10(19)5-11(9)12/h1-2,5-6,13-22H,3-4,7-8H2/t13-,14+,15-/m0/s1 INCHIAUX=UPDBCTSIMMHEKZ-ZNMIVQPWSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351342 SCANS=8315 66.723053 12647.18457 67.125839 12752.115234 69.44635 14466.800781 80.765381 12959.761719 83.283241 48279.976562 83.287613 13763.162109 92.549316 30443.777344 143.030212 14204.879883 157.047058 231616.734375 169.324249 13362.974609 184.437973 13552.907227 196.034332 150907.375 197.03772 573833.0 198.016922 44951.847656 199.083847 37507.277344 213.100052 21550.132812 259.999908 14553.530273 298.253448 15304.588867 330.219604 16910.628906 333.011475 30015.462891 333.035522 59039.042969 333.05838 179788.828125 333.075134 146193.5625 333.141418 25969256.0 333.20755 149896.109375 333.224213 181517.75 333.24823 68122.71875 333.271423 27021.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016351343 PEPMASS=260.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO7S/c9-4-6(11)7(12)5(10)3-8-1-2-16(13,14)15/h5-12H,1-4H2,(H,13,14,15)/t5-,6+,7-/m0/s1 INCHIAUX=SUEIBAOICGPZLE-XVMARJQXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351343 SCANS=8316 56.050339 10705.717773 57.034359 28278.816406 59.07502 4985.375 61.029209 16077.712891 62.90242 5499.887695 64.072807 5280.632812 65.018997 13329.788086 65.847023 5882.016602 69.03421 78385.695312 70.065941 12736.171875 71.049797 10132.266602 73.029152 29139.330078 81.034126 64100.476562 86.060661 6704.088867 91.039413 13040.310547 92.550377 18029.048828 92.556129 6048.00293 97.052689 7161.930176 99.044357 124363.125 99.050438 10308.993164 105.070152 6110.623535 108.011574 138837.328125 112.355309 5904.757324 115.062988 24934.412109 117.054947 35037.675781 120.011467 67395.789062 124.075829 18006.603516 126.021942 601895.5625 134.026947 17820.119141 138.021759 1411302.0 152.02478 14009.417969 152.037399 627879.6875 160.095978 10406.770508 164.037216 127446.78125 168.020721 4858.269531 168.032303 299528.75 176.037338 150515.28125 178.053345 53532.03125 178.133102 6310.755859 180.032013 16678.480469 188.037476 61022.007812 191.976517 48994.878906 194.047974 15279.541992 206.047913 134345.828125 224.058289 156649.90625 242.068817 1210001.875 259.971893 7497.836914 260.004822 13221.516602 260.022003 32313.978516 260.035004 29222.345703 260.079407 5774746.0 260.136871 32135.371094 260.156006 21251.683594 260.236908 147789.390625 263.720215 6200.918457 END IONS BEGIN IONS TITLE=CCMSLIB00016351344 PEPMASS=282.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO7S/c9-4-6(11)7(12)5(10)3-8-1-2-16(13,14)15/h5-12H,1-4H2,(H,13,14,15)/t5-,6+,7-/m0/s1 INCHIAUX=SUEIBAOICGPZLE-XVMARJQXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351344 SCANS=8317 52.328758 1718.454102 55.59029 1697.792358 57.404362 1708.507324 58.118671 1838.913086 61.142811 1946.829102 70.514816 4853.803223 81.034088 13600.288086 92.550034 2263.330078 130.977539 4985.51416 134.096161 3832.602783 148.003647 48570.835938 157.046371 2935.807617 158.209503 2243.928711 160.003586 36643.644531 172.476624 2271.55127 174.019302 8184.168457 174.073395 34442.976562 178.049805 6326.650391 178.10704 8436.756836 190.015198 4015.465576 200.08905 6907.737793 200.106339 3131.359619 210.019699 5145.29248 228.030197 3480.539795 246.077637 2729.010254 264.05072 65905.640625 281.996307 9258.755859 282.011719 4729.916992 282.061279 1213380.75 282.113708 4471.270508 282.125183 6452.136719 282.147675 9499.205078 282.314484 9255.813477 300.06955 2346.846191 END IONS BEGIN IONS TITLE=CCMSLIB00016351345 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H22N2O4/c18-9-14(20)15(21)13(19)8-16-6-5-10-7-17-12-4-2-1-3-11(10)12/h1-4,7,13-21H,5-6,8-9H2/t13-,14+,15-/m0/s1 INCHIAUX=WPPCUZFMORNBEG-ZNMIVQPWSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351345 SCANS=8318 51.585739 4670.988281 54.88932 5274.066895 69.033928 5581.300781 72.222794 5770.703613 73.78978 9851.175781 88.039909 7622.180664 92.553284 24327.501953 99.044518 11957.683594 107.069138 10965.637695 112.880539 5554.801758 115.054367 13324.579102 117.070007 17320.308594 117.43721 7625.623535 118.06517 50097.898438 120.080841 58200.660156 121.064842 9856.21582 123.257263 5958.249023 128.070374 14894.510742 132.080734 54226.519531 133.084244 8892.65918 134.081146 21977.029297 143.072723 18497.515625 144.057007 43814.007812 144.061996 25702.654297 144.080673 5878623.0 144.099518 36589.8125 144.104233 43507.015625 144.110748 14113.104492 145.083481 7813.382812 146.08078 116581.476562 149.10733 30157.845703 150.110825 35499.925781 152.091568 433563.09375 152.498901 6968.324219 164.06308 20174.841797 164.091614 3065922.0 164.113739 15844.996094 164.120483 20910.109375 174.089432 7616.04834 175.08609 27236.449219 178.106506 20009.222656 179.485352 6290.48584 180.101822 74927.703125 185.105667 7786.577148 200.070221 24665.640625 235.107193 60128.632812 260.091675 13400.089844 280.861572 6613.798828 295.095306 20780.767578 295.108215 11185.40918 295.135162 149101.375 295.164703 4092470.0 295.219818 21897.035156 295.233765 31559.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016351346 PEPMASS=272.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C13H21NO5/c15-8-12(18)13(19)11(17)7-14-6-5-9-1-3-10(16)4-2-9/h1-4,11-19H,5-8H2/t11-,12+,13-/m0/s1 INCHIAUX=BGPVRYNGCFIKMJ-XQQFMLRXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351346 SCANS=8319 66.503616 1927.705566 69.034073 3472.280273 70.353127 1946.46875 71.982651 4563.64209 81.034264 4226.411621 85.01918 11019.3125 86.015388 7730.811523 92.550003 10231.709961 93.070297 4121.38916 95.840317 2285.79126 99.044388 3189.404541 121.06488 322074.875 124.008102 2034.25061 134.081253 25555.71875 134.09111 3514.75415 135.367767 2099.709229 136.112244 2373.813965 137.761139 2089.256836 138.0914 4221.151855 140.678665 2034.633667 146.879089 2270.60791 148.034683 10705.40918 150.091293 12604.25293 152.091599 117030.5 170.860123 2133.949707 191.10498 4058.902588 254.138046 22920.115234 272.033417 32572.363281 272.148804 696221.375 272.294525 8010.175293 END IONS BEGIN IONS TITLE=CCMSLIB00016351347 PEPMASS=272.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C13H21NO5/c15-8-12(18)13(19)11(17)7-14-6-5-9-1-3-10(16)4-2-9/h1-4,11-19H,5-8H2/t11-,12+,13-/m0/s1 INCHIAUX=BGPVRYNGCFIKMJ-XQQFMLRXSA-N PUBMED=ribose_Amine_batch2_P2_D10.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351347 SCANS=8320 81.033989 5801.964844 87.981743 1951.321533 91.158669 1873.462891 92.552101 3302.574707 112.050751 640882.25 112.086403 3380.906494 117.069649 2523.102783 120.08107 5042.405273 121.064857 8240.775391 123.070503 2088.323242 132.08075 2943.446045 134.096069 3595.518799 136.111389 6138.806152 137.059601 9757.738281 144.056793 5157.952637 144.080627 719547.3125 144.103134 3871.552734 161.107101 145663.484375 167.102325 1903.349854 169.119827 2064.515137 191.105057 4590.080566 234.052292 2116.812988 236.127625 4095.425293 239.10556 2458.952637 254.140045 19955.164062 272.148254 33535.777344 272.230591 2667.332764 272.257385 11527.50293 272.292389 13185.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016351348 PEPMASS=288.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H17NO7/c14-5-9(17)11(18)8(16)4-13-10-6(12(19)20)2-1-3-7(10)15/h1-3,8-9,11,13-18H,4-5H2,(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=KPRFNNKMXUIQSH-NGZCFLSTSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351348 SCANS=8321 57.034431 495957.75 61.02948 104641.59375 63.884869 44483.910156 64.190872 56110.519531 65.039467 48949.433594 69.034241 1911371.875 71.013451 69182.617188 71.049919 130617.585938 72.025719 64003.78125 73.029007 547600.375 75.044472 98940.320312 79.516747 50281.28125 80.365936 57481.539062 81.034088 585657.0625 85.028831 106338.710938 87.044548 161783.609375 92.549622 246038.125 97.028801 215101.25 99.044449 2164867.25 99.981056 49064.628906 103.039169 143023.4375 110.06028 190710.234375 115.039391 293774.8125 117.054733 623628.0 119.033821 423171.34375 120.044357 122577.21875 122.060066 199119.109375 127.356659 53082.179688 134.059937 2921809.75 134.070129 119753.4375 135.065536 145683.578125 136.0392 12422931.0 136.074844 107618.070312 138.05481 1805007.5 138.077393 117222.9375 146.059891 187880.140625 146.847397 60880.390625 148.039154 8659311.0 150.05484 915435.4375 150.093185 58706.390625 153.042587 89844.070312 154.049698 8787677.0 160.075439 111441.125 162.054718 2073790.25 164.033295 63604.019531 166.049713 7918603.0 170.05986 88696.328125 174.05484 1270205.25 175.063217 65676.34375 176.033752 340418.3125 178.049469 360413.90625 178.085281 60990.785156 180.065262 108511.835938 186.054718 204858.640625 188.07048 1434670.875 190.049164 81469.53125 192.065277 201984.5 196.060883 160171.953125 198.054764 84736.90625 199.654602 53939.890625 204.064346 114764.320312 206.080933 662054.375 216.065155 2452597.25 226.1064 263867.34375 234.075714 8738541.0 235.972702 55161.660156 244.11705 314207.1875 252.086227 4943488.5 258.11795 61253.261719 270.066498 117174.59375 270.096649 6034184.0 288.021912 75546.132812 288.040131 197066.390625 288.1073 36089596.0 288.174408 209729.140625 294.611755 59927.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016351349 PEPMASS=310.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H17NO7/c14-5-9(17)11(18)8(16)4-13-10-6(12(19)20)2-1-3-7(10)15/h1-3,8-9,11,13-18H,4-5H2,(H,19,20)/t8-,9+,11-/m0/s1 INCHIAUX=KPRFNNKMXUIQSH-NGZCFLSTSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351349 SCANS=8322 55.021938 30083.587891 67.971024 30788.488281 71.842117 33618.460938 77.520737 78571.546875 92.55146 172534.671875 121.794937 33886.230469 144.159683 33438.453125 157.046707 231402.734375 186.561615 39939.761719 202.047729 49337.242188 274.116516 35181.714844 292.0784 531157.1875 292.107086 43338.925781 310.014709 259436.6875 310.030304 169631.765625 310.089081 39072080.0 310.148468 243027.0 310.163574 267299.5625 310.184357 97667.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016351350 PEPMASS=306.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H15N3O8/c14-2-4(16)7(17)3(15)1-11-5-6(9(19)20)12-10(21)13-8(5)18/h3-4,7,11,14-17H,1-2H2,(H,19,20)(H2,12,13,18,21)/t3-,4+,7-/m0/s1 INCHIAUX=LYEWOAPDNGMTJG-XIVJJUGBSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351350 SCANS=8323 53.03944 7471.453125 55.01865 9338.868164 57.031738 4495.107422 57.03437 55418.300781 59.049999 2630.155762 59.061169 2780.541016 59.23727 2829.972412 61.02924 7515.638184 69.034241 354078.46875 69.045219 19100.605469 71.013474 8556.414062 71.046127 4611.585938 71.049881 74252.960938 73.029137 57599.230469 75.044937 4665.499512 78.270538 2669.765137 81.027107 3761.605957 81.034103 233825.515625 81.044594 3720.730225 83.02491 3630.714111 83.060928 11721.12793 84.056168 18044.820312 86.363853 2984.971924 87.044563 10453.37207 91.039337 3042.764404 92.551392 3434.915527 95.024094 6658.114746 95.060867 2465.725586 97.040031 14242.588867 98.06041 9058.300781 99.044449 485439.625 105.395889 2882.273193 107.060547 16319.854492 109.040009 7829.59668 111.055473 11708.486328 111.69651 2622.032471 112.050797 23665.880859 112.112457 3008.093262 113.034653 7141.186523 117.054802 116597.523438 119.06044 18086.845703 124.050537 12636.207031 126.029808 11171.40332 127.037804 3406.332275 127.050201 4683.376465 128.031387 3757.393555 128.045471 187558.6875 134.363724 2922.051514 135.055222 16587.705078 135.065216 33691.304688 137.034378 7981.684082 137.07074 11720.0 138.029755 22896.5625 140.045303 339071.75 140.056625 6584.889648 141.029388 14612.491211 147.055344 10672.853516 149.034103 3110.453369 152.045212 55897.207031 154.024551 63274.59375 154.060883 66455.132812 154.070847 1955.788086 155.008621 8304.616211 156.040054 5846.379883 160.079575 3067.67627 164.045578 3746.167969 165.066086 9836.216797 166.003922 3721.131104 166.024597 245601.078125 166.045898 4260.995605 166.060822 18982.361328 167.008011 6376.923828 168.039963 8599.552734 170.055649 40755.328125 171.027328 11742.515625 172.004486 10457.626953 172.011459 9239.499023 172.035034 1604241.375 172.065781 10154.920898 173.019104 3708.716064 174.038376 23127.888672 178.060852 53068.640625 180.040359 18392.96875 180.076324 30795.658203 181.024155 9181.147461 182.018936 3901.517334 183.076584 6583.571777 184.001953 7127.929688 184.008789 8250.600586 184.035095 1454594.5 184.068893 8146.376953 190.045837 5356.164062 190.060867 38065.582031 191.045044 3447.528809 196.034531 17657.396484 198.050842 49896.324219 208.071304 26961.769531 210.050461 35984.636719 214.045578 140951.140625 214.066452 6132.286133 222.05072 96670.039062 224.066467 11175.014648 226.047531 4426.291504 226.081558 25859.953125 234.050446 60730.308594 240.0616 13963.686523 244.092499 82398.382812 252.060608 37517.269531 262.103394 29567.416016 263.800262 3468.790039 270.071381 60709.355469 271.055298 11305.857422 277.934021 2806.858154 288.082092 673176.5 306.09256 915758.375 306.137146 6610.246582 306.1474 9538.157227 306.167297 4839.838379 306.18457 2989.117432 306.213501 3304.692871 END IONS BEGIN IONS TITLE=CCMSLIB00016351351 PEPMASS=328.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H15N3O8/c14-2-4(16)7(17)3(15)1-11-5-6(9(19)20)12-10(21)13-8(5)18/h3-4,7,11,14-17H,1-2H2,(H,19,20)(H2,12,13,18,21)/t3-,4+,7-/m0/s1 INCHIAUX=LYEWOAPDNGMTJG-XIVJJUGBSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351351 SCANS=8324 53.24033 1735.077637 54.209412 1914.528198 56.14233 1772.175049 57.108841 1792.640259 58.72633 2128.457764 66.840797 1891.961182 75.825172 2133.087158 85.855003 2222.597168 92.549812 6688.683594 92.55497 4258.582031 95.049278 4383.236816 98.991707 2594.203613 111.043831 3198.832275 122.059723 2722.003174 136.07637 2399.089355 150.091019 2242.98291 162.094757 2531.904541 171.901566 2135.821777 181.125458 4095.478271 209.711426 2319.105469 266.074585 2866.599854 284.084869 134281.90625 284.116974 5654.233887 310.431122 2497.398926 311.292084 2555.595215 328.074463 379062.21875 328.258209 4329.347168 END IONS BEGIN IONS TITLE=CCMSLIB00016351352 PEPMASS=209.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H16N2O5/c1-4(11)9-8-2-5(12)7(14)6(13)3-10/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)/t5-,6+,7-/m0/s1 INCHIAUX=QSLMFDQARFALSU-XVMARJQXSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:3024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351352 SCANS=8325 50.935219 1686.51416 55.01886 1965.430542 57.03442 1953.234009 58.065941 3334.474121 60.04509 8965.373047 66.957283 1761.65686 68.050072 5700.016113 69.030746 3663.649414 69.034241 37364.617188 69.045593 3010.820312 71.049911 11356.257812 72.045151 3344.795654 73.029053 3439.016113 75.055946 92299.046875 81.034027 8699.40332 83.04982 2659.841064 83.060738 2884.678467 84.044853 7384.910645 84.960167 2355.518066 86.06044 3858.290039 87.055817 154436.828125 87.06015 1996.947388 87.061462 2286.093262 92.550781 8677.219727 95.060677 7343.583984 96.04483 23193.669922 99.044456 67883.742188 99.054962 2411.613037 101.059914 7425.01416 101.071281 4387.811523 106.064827 3133.116455 107.05011 2640.136963 113.07119 32584.109375 114.047401 2956.126221 114.055206 44592.828125 117.054771 18371.365234 117.065948 10715.560547 125.070953 29549.9375 131.08139 19518.759766 132.065491 2325.81958 137.070709 19546.978516 149.091965 349868.40625 149.10437 5895.293945 152.091858 3375.896484 155.081161 16572.945312 164.106979 4357.714355 165.129852 4862.779785 167.102402 222912.015625 173.09166 31940.445312 174.111832 5660.406738 178.086273 12956.566406 191.102417 362230.0 191.129227 2966.755371 191.139465 2882.94873 192.101898 3864.823975 192.122757 27912.3125 198.128815 2417.42749 209.072189 3980.110352 209.11293 651541.5625 209.146881 83468.585938 209.165894 2158.456787 END IONS BEGIN IONS TITLE=CCMSLIB00016351353 PEPMASS=209.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H16N2O5/c1-4(11)9-8-2-5(12)7(14)6(13)3-10/h5-8,10,12-14H,2-3H2,1H3,(H,9,11)/t5-,6+,7-/m0/s1 INCHIAUX=QSLMFDQARFALSU-XVMARJQXSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351353 SCANS=8326 55.01857 21357.423828 55.055 19650.083984 56.050339 16706.958984 57.03437 44768.742188 57.04567 34816.246094 60.045189 181521.3125 61.029308 43487.175781 62.448601 14276.212891 67.239197 14274.958008 68.050148 65577.765625 69.034233 635093.125 69.045471 67077.398438 71.049789 193399.171875 71.06105 28373.242188 72.045067 43958.097656 73.028992 56133.519531 75.049637 23529.310547 75.055992 1436194.75 75.059387 15141.467773 81.034286 149909.890625 83.049713 56039.394531 83.060883 69201.945312 84.045029 47801.304688 84.2174 16056.306641 86.060532 71761.914062 87.044724 34997.773438 87.046822 24932.150391 87.055832 2634584.0 87.059868 49245.203125 87.067001 28257.613281 92.550903 71050.21875 95.060669 114393.984375 96.044838 321788.375 97.029007 19808.914062 99.044449 1079880.0 99.055313 42569.050781 101.060158 101561.007812 101.071098 85316.640625 105.065903 19724.408203 113.071243 555338.3125 114.047371 35369.105469 114.055183 716730.125 114.063133 37000.5625 117.054672 284264.34375 117.065811 181252.34375 125.061707 26664.992188 125.070976 494273.21875 131.081604 345444.71875 137.070755 290269.375 149.091965 5735876.0 155.081207 276758.0 159.199142 20316.279297 167.102448 3568361.0 173.077316 24438.384766 173.091888 493653.75 191.102432 5632982.5 191.115387 115069.257812 209.071564 69627.054688 209.112946 9918900.0 209.153687 75527.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016351354 PEPMASS=270.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_ribose (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C10H15N5O4/c16-2-6(18)8(19)5(17)1-11-9-7-10(13-3-12-7)15-4-14-9/h3-6,8,16-19H,1-2H2,(H2,11,12,13,14,15)/t5-,6+,8-/m0/s1 INCHIAUX=HOPOMDZRLDKKFP-BBVRLYRLSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351354 SCANS=8327 52.60854 2058.281738 56.30933 2178.119873 62.493019 2168.715088 66.253143 2119.481934 69.034157 2605.774658 72.081673 2373.514404 81.034233 14826.919922 84.081169 7872.100098 85.028976 6454.321289 86.096893 3833.957275 92.551422 7101.565918 95.085419 2627.237793 97.028923 2567.723633 98.096527 3877.884766 109.043633 3351.922852 109.051102 79370.429688 114.927696 2514.126465 115.038834 5849.612793 115.123497 3635.588623 121.051003 358917.125 122.05986 2873.631348 122.062439 3100.83374 122.071457 21109.765625 123.07518 11477.435547 124.087067 68995.796875 124.112556 4349.525391 125.090714 56631.179688 129.138535 3194.127441 133.049469 10923.769531 136.061752 3300.603027 136.086639 3684.235596 138.055359 13547.292969 138.060043 14669.047852 138.077332 2459017.5 138.099945 16876.060547 138.105286 4883.685059 138.124619 3670.891357 141.138412 7505.902832 148.078033 4315.171875 151.061859 3346.095215 151.097412 14908.46582 152.704147 2428.300049 153.112259 2971.053223 160.067078 2820.827637 160.078583 12195.267578 160.930664 2572.120605 161.082108 10889.569336 163.060898 12751.101562 180.088257 10376.855469 188.019974 3384.462646 205.071869 3682.106201 212.108749 18245.222656 229.115601 113806.4375 230.118927 5721.952148 231.094788 20206.132812 237.170624 3338.603516 241.095657 3854.331543 253.093216 18525.685547 253.134384 14871.65332 253.239899 3940.496826 269.142944 15272.643555 270.059845 6461.812012 270.119446 1201614.875 270.144165 57936.605469 270.165894 20429.011719 270.233704 7028.446289 270.264771 162272.6875 270.314789 10390.811523 END IONS BEGIN IONS TITLE=CCMSLIB00016351355 PEPMASS=244.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)[C@@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C11H17NO5/c13-6-10(16)11(17)9(15)5-12-7-1-3-8(14)4-2-7/h1-4,9-17H,5-6H2/t9-,10+,11-/m0/s1 INCHIAUX=OINQJUKLGGYCCR-AXFHLTTASA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351355 SCANS=8328 52.01915 54372.957031 53.3843 45751.5625 57.034359 91026.726562 64.117477 52760.230469 64.120903 45207.859375 69.034286 106884.34375 69.045433 126694.625 71.550491 38005.511719 75.508904 48800.195312 92.55217 242236.03125 94.040482 84213.226562 94.530449 47487.179688 95.024391 422083.28125 99.04454 203476.125 109.052979 56819.078125 110.060432 797063.5625 111.478233 55728.035156 112.020447 159880.859375 112.034569 782461.375 112.037979 489238.625 112.050812 108279288.0 112.063713 683780.875 112.066963 768201.0625 112.0718 292774.75 112.076027 134294.5625 112.0858 133365.40625 112.627899 53197.121094 117.05439 62122.851562 122.060127 1238351.875 133.049393 84130.257812 134.060028 129466.351562 136.075684 578806.5 148.07547 123542.875 152.070297 182727.6875 160.075577 84521.15625 172.076035 66563.273438 187.961517 55557.917969 190.085678 106820.523438 208.09668 173229.84375 224.006424 55446.28125 226.107285 1411088.375 244.094055 371609.84375 244.117523 5718455.5 244.143738 127275.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351356 PEPMASS=500.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC[C@H](O)[C@H](O)[C@H](O)CO)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H29N3O9S/c1-21(2)16(20(32)33)24-18(31)14(19(24)34-21)23-17(30)13(9-3-5-10(26)6-4-9)22-7-11(27)15(29)12(28)8-25/h3-6,11-16,19,22,25-29H,7-8H2,1-2H3,(H,23,30)(H,32,33)/t11-,12+,13?,14+,15-,16-,19+/m0/s1 INCHIAUX=MCWZSBABVNTERU-VMYXNLCVSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351356 SCANS=8329 55.5714 4716.038086 55.574249 51038.59375 56.050159 3940.186768 57.034321 21303.472656 60.045139 12507.37207 61.029179 8479.674805 68.050163 11193.858398 68.960953 3222.836914 69.034241 43146.6875 69.909172 3528.673096 70.059303 3123.854248 70.06588 38839.066406 71.049683 7622.435547 73.029007 10889.574219 81.034248 4475.777832 86.00631 7226.238281 87.044487 5292.953125 90.977097 15520.987305 92.550507 15281.858398 96.044632 7002.826172 98.055206 5075.608398 98.060577 50159.953125 99.044479 64619.542969 107.049538 6570.789062 107.992233 4939.612793 114.001053 671706.3125 114.007393 8134.888184 114.037369 14058.767578 114.055 6675.167969 116.07074 52888.144531 117.054749 27140.384766 122.060028 14445.03125 134.036346 4404.971191 134.059967 90572.460938 134.081116 361572.0625 135.065125 38797.128906 137.005371 31549.142578 137.070694 14292.873047 139.021271 7993.302734 139.085632 5697.23877 142.049713 4187.530762 146.059341 4239.178711 147.997437 4460.327637 148.075806 4612.148438 152.043106 6363.849609 152.065842 28452.546875 152.091599 4634791.5 152.117554 26696.351562 158.963593 25737.283203 159.966949 7637.265137 160.042374 64888.414062 162.054749 23831.273438 163.021988 8785.862305 165.065582 59681.394531 167.081879 3981.638916 174.055649 4620.696777 178.031876 15023.580078 180.047318 79213.851562 183.076584 4446.914551 185.091034 6642.866211 190.049576 34539.445312 191.015472 7452.827637 193.060745 46120.59375 194.0271 7326.775879 196.020935 5395.204102 206.026978 15635.240234 208.042404 148373.421875 211.053467 4731.14209 211.070923 78432.882812 215.04808 9957.569336 216.101852 14929.277344 222.045959 5819.161133 226.95134 22602.148438 227.049164 7301.621094 227.954559 20895.492188 228.955017 5197.925781 234.02153 39496.207031 238.105515 5464.413574 240.122711 5297.749023 255.044388 5804.769043 256.089661 7165.085938 256.117523 255464.703125 275.083588 17513.646484 277.100128 12167.606445 303.079102 9584.24707 305.094513 13670.166016 310.089325 15517.522461 311.093201 13771.735352 321.089386 32401.486328 323.045715 4579.829102 328.061584 6233.661621 338.200256 4262.882324 349.083588 37362.394531 363.134308 4761.537598 364.141113 20180.435547 459.257721 4014.388428 463.884003 3464.226074 500.169037 939422.875 500.225769 18286.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016351357 PEPMASS=522.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC[C@H](O)[C@H](O)[C@H](O)CO)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H29N3O9S/c1-21(2)16(20(32)33)24-18(31)14(19(24)34-21)23-17(30)13(9-3-5-10(26)6-4-9)22-7-11(27)15(29)12(28)8-25/h3-6,11-16,19,22,25-29H,7-8H2,1-2H3,(H,23,30)(H,32,33)/t11-,12+,13?,14+,15-,16-,19+/m0/s1 INCHIAUX=MCWZSBABVNTERU-VMYXNLCVSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351357 SCANS=8330 58.0135 9448.558594 58.016579 107984.765625 76.492767 3175.05957 83.708191 3337.868164 92.553223 17145.167969 101.759666 3414.354004 104.992264 3557.833252 122.060364 3910.425049 130.534943 3338.904785 134.081238 7037.775879 138.051315 3357.682617 143.031357 72845.257812 147.997849 32737.103516 152.09082 5361.644531 158.055634 8209.166992 161.06813 7386.652832 169.979309 3598.987061 173.562378 4058.643311 174.073532 984299.8125 182.024368 126311.429688 182.040604 6183.958984 188.067184 7092.368652 196.020645 14916.091797 198.013931 5771.286621 212.031479 104875.132812 223.050537 3753.660645 230.041977 9457.830078 238.106216 4641.907715 253.059204 5207.978516 254.997238 4373.869141 256.090118 6883.932617 256.117554 207590.21875 260.090881 4022.1875 267.040771 13328.633789 267.111267 6021.830078 278.036926 11521.106445 278.099548 1429855.0 278.16275 11472.493164 293.089661 15968.751953 314.061066 6985.807617 315.063385 7912.493164 319.124512 5360.525879 323.045746 44273.921875 323.120575 55550.78125 327.076843 5219.33252 328.062866 54705.726562 332.070526 28860.787109 333.07431 45298.226562 335.121033 7195.954102 343.071167 5494.58252 346.13385 5398.782715 363.11557 268479.96875 363.183044 5035.564941 371.066345 12979.28125 391.031494 15502.191406 400.18399 8591.341797 416.177063 4703.071289 418.193573 12447.047852 450.165558 73726.195312 494.154541 4602.987305 521.989258 11395.992188 522.151123 1909893.375 522.27478 10000.269531 522.313171 14707.057617 END IONS BEGIN IONS TITLE=CCMSLIB00016351358 PEPMASS=484.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_ribose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H29N3O8S/c1-21(2)16(20(31)32)24-18(30)14(19(24)33-21)23-17(29)13(10-6-4-3-5-7-10)22-8-11(26)15(28)12(27)9-25/h3-7,11-16,19,22,25-28H,8-9H2,1-2H3,(H,23,29)(H,31,32)/t11-,12+,13+,14+,15-,16-,19+/m0/s1 INCHIAUX=OVIUQZDOAIVPOQ-MHFHHOBASA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351358 SCANS=8331 50.565701 2872.614258 52.853939 3126.687012 53.3979 2791.810547 53.792728 3933.747803 53.794239 11492.641602 53.796982 127961.492188 56.05011 6440.919922 57.034241 7833.985352 60.02956 6913.644043 60.045059 8045.474609 61.029301 5270.477539 68.050331 4805.600586 69.034187 28110.951172 70.065689 16824.349609 71.882423 3386.389648 73.029091 6842.315918 80.049698 5344.621582 81.033867 8918.766602 87.044601 4677.887207 90.977211 23082.777344 91.054703 55078.589844 92.54882 15589.009766 92.555161 8187.700195 96.044853 4235.412109 98.060402 36689.394531 99.044487 49305.777344 104.992653 6283.609375 106.065437 134796.21875 114.001038 72419.546875 114.037376 7596.571289 116.07074 45966.929688 117.054863 21548.994141 117.860748 3652.189209 118.065247 78953.898438 120.08091 98081.203125 121.010643 12121.801758 128.071259 3918.279297 130.064743 5923.416992 132.064484 3803.340088 132.080521 19034.339844 134.081085 335877.15625 135.064972 14681.655273 137.070541 12673.25 146.060059 30876.136719 147.026062 9647.915039 148.075439 16981.181641 150.090652 4235.86377 152.091568 761874.25 158.963989 23157.320312 160.042526 98030.695312 162.036606 9960.875 164.052643 75305.796875 165.065765 37545.75 174.039337 15169.198242 174.054703 169021.109375 178.03241 4361.888184 186.091629 8917.722656 187.053268 7709.597656 192.047592 184554.203125 192.102066 12003.265625 193.06012 19377.960938 196.020248 59377.117188 204.006683 5204.351562 204.101624 26787.583984 206.050583 4757.473633 211.070663 34946.9375 215.08107 4468.955078 215.100388 6391.500977 218.026855 12382.720703 222.09024 9973.926758 222.112198 293525.96875 226.950272 20900.466797 240.057663 8253.428711 240.072418 23572.339844 240.082474 22763.007812 240.122635 3121609.75 240.163513 10988.961914 240.173706 22251.898438 259.089783 15356.022461 261.104584 7630.206055 268.117126 4953.844727 285.143372 7067.498535 287.085541 6870.001953 288.082001 13946.744141 289.100677 4698.933594 290.084564 5239.914551 305.094788 14211.439453 312.0672 85594.71875 325.139404 9231.429688 333.089417 7504.549316 350.125793 7338.492676 350.168243 24885.521484 351.172272 5513.088379 352.17334 12086.419922 375.157806 5310.529297 416.177734 25152.251953 422.139099 238106.484375 455.211731 7108.522461 466.161652 33341.855469 483.988464 7629.831055 484.029633 14569.512695 484.174194 2374764.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351359 PEPMASS=506.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_ribose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H29N3O8S/c1-21(2)16(20(31)32)24-18(30)14(19(24)33-21)23-17(29)13(10-6-4-3-5-7-10)22-8-11(26)15(28)12(27)9-25/h3-7,11-16,19,22,25-28H,8-9H2,1-2H3,(H,23,29)(H,31,32)/t11-,12+,13+,14+,15-,16-,19+/m0/s1 INCHIAUX=OVIUQZDOAIVPOQ-MHFHHOBASA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351359 SCANS=8332 53.277721 2958.320312 56.23941 85617.34375 80.774208 2929.262207 86.015121 8254.69043 91.055168 3428.343262 103.948624 3129.169189 114.009804 3390.117676 126.536438 4120.12793 134.031952 4887.867188 134.080902 7903.225586 143.031448 61613.542969 161.068222 7431.623047 174.073502 807784.4375 182.024384 97230.367188 196.020416 6007.802734 196.037033 67092.320312 222.111008 3616.031738 226.453445 3259.388916 240.122635 120723.695312 244.095139 6630.971191 247.680679 5255.835449 258.121124 4005.573975 262.104614 1091478.25 267.039032 4805.949707 277.095032 12098.512695 290.099182 4812.565918 307.125916 54951.03125 330.139954 6386.120117 347.075623 3576.428467 347.088409 3757.343018 347.120728 265208.25 355.067993 5768.703125 375.161652 4349.595703 382.681549 3919.670898 384.187225 5040.288086 402.199707 14490.682617 417.070312 3511.156494 434.171478 66687.648438 470.83374 3535.262695 478.159088 10447.932617 506.156158 1544442.125 506.311493 10878.301758 525.005798 3635.965088 END IONS BEGIN IONS TITLE=CCMSLIB00016351360 PEPMASS=258.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_ribose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C12H19NO5/c1-18-9-4-2-8(3-5-9)13-6-10(15)12(17)11(16)7-14/h2-5,10-17H,6-7H2,1H3/t10-,11+,12-/m0/s1 INCHIAUX=FABIPWSMYCKCCC-TUAOUCFPSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351360 SCANS=8333 57.03429 2048568.0 61.02924 1744357.875 61.28841 363992.90625 64.532349 721583.25 65.936653 402245.875 69.031372 462577.8125 69.034264 6167828.5 71.049843 916433.8125 73.029007 1790112.125 80.014374 441066.78125 80.916718 431471.03125 90.322433 430635.03125 91.03933 976796.875 92.550377 718288.0 99.044411 7395081.0 108.045059 1815016.25 108.056686 517755.09375 109.052811 888521.9375 116.531792 505655.125 117.054947 2757262.25 118.91774 537780.6875 122.060081 5663188.0 123.067886 25431310.0 124.066307 1108534.0 124.075699 47806624.0 124.085159 989952.6875 127.186096 529454.3125 133.052292 802552.125 134.059631 1353699.25 135.067551 4204564.5 136.075531 108258360.0 137.078644 3386793.25 141.425049 480135.78125 143.43399 430810.65625 147.067795 539504.25 148.075439 7272441.0 148.086548 902974.1875 149.083023 893865.625 150.091187 41845932.0 150.597473 514741.28125 160.075424 5815643.5 162.090958 10681588.0 166.085999 10820351.0 173.08461 638834.75 174.091003 9994303.0 176.106781 3439011.75 182.22583 492492.375 186.090973 6868588.5 192.102097 1062692.875 204.101654 10039521.0 208.734772 613133.25 222.111938 19099900.0 240.072205 693759.1875 240.122559 120924648.0 258.076202 2472111.75 258.089447 1861550.375 258.133087 391504288.0 258.189667 2670563.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351361 PEPMASS=286.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_ribose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NC[C@H](O)[C@H](O)[C@H](O)CO)nc2[nH]cnc12 INCHI=InChI=1S/C10H15N5O5/c16-2-5(18)7(19)4(17)1-11-10-14-8-6(9(20)15-10)12-3-13-8/h3-5,7,16-19H,1-2H2,(H3,11,12,13,14,15,20)/t4-,5+,7-/m0/s1 INCHIAUX=UWSOJFQILYDPSQ-BFHQHQDPSA-N PUBMED=ribose_Amine_batch4_P4_D10.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351361 SCANS=8334 52.162659 3128.980713 55.018391 4110.067383 55.030071 3304.158447 57.03429 6711.571777 60.17569 3439.45752 69.034393 4984.025879 73.029411 8770.442383 82.027008 26729.613281 82.040627 8231.211914 85.028961 17045.5 90.977493 5202.992676 92.55098 14850.628906 94.026939 3950.009521 95.410667 4198.096191 97.028862 8682.936523 109.050919 32886.167969 113.021111 4515.072266 115.039047 22150.589844 119.035408 13645.390625 126.0774 36415.449219 133.049103 28632.708984 136.039215 19476.822266 137.045654 1379917.125 137.067322 9085.546875 137.822205 4159.061035 148.038971 6356.609863 151.06134 8651.738281 152.056458 35171.300781 153.060349 15481.03125 153.093735 10058.651367 154.038437 8382.234375 154.046478 24567.724609 154.051239 28135.267578 154.072159 4353758.0 154.093018 30480.398438 154.098053 33401.800781 154.998245 7015.943359 155.031204 18267.162109 156.865219 4422.977051 166.048859 4278.928223 166.096924 6595.087402 172.05777 19084.878906 179.055573 24805.472656 184.057739 41153.09375 198.037125 1240723.375 201.814789 4291.006836 215.042587 7895.879883 215.063431 208658.71875 216.047302 8723.90918 220.107895 6152.675293 221.065689 5686.998535 239.063828 9319.144531 245.110458 68190.507812 250.118103 18157.789062 251.076584 6249.856445 257.074127 65938.90625 269.086823 8922.800781 286.111267 1002178.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351362 PEPMASS=242.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-12-15-14(2,3)13(16)17/h8-9,15H,4-7,10-12H2,1-3H3,(H,16,17)/b9-8- INCHIAUX=LHEPFNAOMGIWQG-HJWRWDBZSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351362 SCANS=8335 55.055012 21422.833984 55.057209 2326.160889 57.07056 6116.083496 60.551739 6840.864746 69.034279 4340.27002 69.070534 33868.976562 69.073936 2582.666504 70.065872 23279.240234 72.081512 3959.056885 72.463463 2279.741211 73.02655 2026.169067 75.630379 2010.342163 77.704147 2258.828613 81.027687 2335.257568 83.081741 1475.367676 83.086037 80364.84375 84.900749 2526.024902 86.060547 40966.34375 87.027023 2880.562012 87.044563 319132.125 89.042229 3320.164795 91.054092 2811.499023 92.552841 3075.568359 97.101562 50042.0 98.060387 418695.625 103.770531 2182.85791 104.070847 10500.896484 112.076027 2448.072021 116.070702 65667.476562 126.091522 3052.276611 156.1745 248891.140625 168.173553 3194.507568 179.166977 3058.388672 190.158554 2643.877686 196.20575 77710.71875 210.221176 6856.797363 212.116241 2779.487549 224.200684 39868.347656 236.523102 2724.155762 242.11644 4130.033203 242.158981 26284.849609 242.169479 13585.297852 242.210953 3239338.5 242.250977 22168.988281 242.262207 14883.642578 242.281708 27680.056641 242.320511 4318.916504 263.677338 3479.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016351363 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-12-15-14(2,3)13(16)17/h8-9,15H,4-7,10-12H2,1-3H3,(H,16,17)/b9-8- INCHIAUX=LHEPFNAOMGIWQG-HJWRWDBZSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351363 SCANS=8336 50.805901 4697.621094 52.68663 4081.446777 55.055092 96222.101562 57.070591 19234.613281 57.396011 4104.220703 57.43924 4402.264648 57.691071 4518.17334 58.063419 6207.525879 58.06596 63447.015625 59.427448 3935.398193 59.457321 4730.516602 60.551552 15975.677734 60.55442 7252.502441 63.578041 4900.722168 69.033958 7307.080566 69.070633 170723.625 69.074417 9324.951172 70.062431 7284.382812 70.065819 71937.023438 71.086151 10672.81543 72.07785 5199.863281 72.08149 60827.320312 75.026878 6499.165527 81.070251 9972.756836 83.086121 346920.75 83.4002 4725.253418 84.081322 5772.429199 84.428932 5243.106445 86.060493 60720.390625 87.044594 441995.46875 87.049438 8961.211914 88.076248 65515.679688 92.549271 16581.734375 95.085701 6120.255371 97.095367 10523.950195 97.101601 205053.65625 98.06044 627749.25 98.065903 10910.990234 104.070938 94750.914062 112.112244 17329.21875 116.05304 10340.275391 116.070808 278870.6875 116.078178 2914.541748 116.079643 4652.941406 142.158951 21746.099609 154.159042 13346.295898 156.174576 364547.4375 162.301453 4747.717285 165.548172 5160.90332 168.137344 6399.119629 172.505432 4767.90918 182.189697 23186.738281 186.221664 8748.711914 196.168839 24784.927734 196.205811 3357940.75 196.23555 18649.859375 196.243408 21257.210938 214.217117 13229.061523 224.200302 46090.097656 242.113861 7434.312988 242.145554 14722.677734 242.159454 72983.804688 242.169891 43161.472656 242.211121 8119260.5 242.250168 121217.070312 242.262833 17019.738281 242.283478 211433.421875 242.304977 6600.645996 END IONS BEGIN IONS TITLE=CCMSLIB00016351364 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C14H27NO2/c1-4-5-6-7-8-9-10-11-12-15-14(2,3)13(16)17/h8-9,15H,4-7,10-12H2,1-3H3,(H,16,17)/b9-8- INCHIAUX=LHEPFNAOMGIWQG-HJWRWDBZSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351364 SCANS=8337 55.052879 8118.355957 55.055069 64743.480469 57.070648 17866.984375 57.833542 6027.37793 58.06596 62253.222656 60.551701 14841.724609 69.067192 12399.106445 69.07058 133223.84375 70.065857 44242.363281 70.068932 8540.139648 71.086212 9346.398438 72.081528 40513.679688 81.070381 12330.046875 83.081284 15445.982422 83.086082 279001.375 88.076187 76039.21875 92.55265 18514.509766 97.101562 168080.015625 99.182266 7375.576172 104.070801 80704.328125 112.112534 15139.814453 116.07074 267251.96875 116.104942 7699.76416 144.461029 7562.574219 152.142349 15873.545898 154.159241 8987.830078 156.174347 91212.578125 196.168762 36413.710938 196.205719 4210275.5 196.235519 12097.004883 196.243408 29893.316406 210.221054 48351.980469 214.217392 11105.083984 242.158829 66428.484375 242.169418 29329.589844 242.210938 5290070.5 242.27977 25834.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016351365 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-11-14-17-16(15(18)19)12-9-10-13-16/h6-7,17H,2-5,8-14H2,1H3,(H,18,19)/b7-6- INCHIAUX=AGNLOXKFESSZNM-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351365 SCANS=8338 50.30603 14677.55957 55.055111 162604.90625 55.554722 53975.15625 57.070969 21384.544922 60.899319 17075.548828 63.266628 16740.400391 64.589859 18706.025391 67.055542 135233.953125 69.070633 298222.59375 81.070663 37919.65625 83.081253 52755.582031 83.086121 673796.375 84.081367 615997.3125 88.627983 16584.271484 92.552261 125422.921875 95.085831 26320.0625 96.0812 258431.265625 96.400002 19208.857422 97.076553 130965.125 97.101578 374270.0625 98.096802 610685.1875 99.768837 18252.427734 109.076309 98204.070312 114.091568 442329.15625 114.098846 32237.164062 126.091949 30321.732422 130.086212 236084.3125 138.102631 329673.84375 138.127411 123984.039062 142.086105 542006.875 152.14389 31078.628906 154.159393 37009.335938 156.1745 831041.1875 157.729645 18612.251953 201.537704 18922.587891 210.222183 24727.373047 222.137207 40181.605469 222.176529 170484.0625 222.221344 26681714.0 222.256821 111163.773438 222.266953 182083.765625 236.211655 148995.4375 240.231995 73465.445312 250.216415 101115.921875 268.134491 31003.304688 268.166229 116680.632812 268.226562 22927318.0 268.287262 138715.859375 268.301819 42578.648438 269.258545 342432.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016351366 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-11-14-17-16(15(18)19)12-9-10-13-16/h6-7,17H,2-5,8-14H2,1H3,(H,18,19)/b7-6- INCHIAUX=AGNLOXKFESSZNM-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351366 SCANS=8339 55.055092 326455.15625 55.5546 86651.84375 57.070831 55249.632812 67.055496 231167.3125 69.070633 519209.8125 81.070618 69577.265625 83.08606 1114514.25 83.090874 52354.65625 84.081284 1043725.75 84.085983 54581.972656 86.444107 54175.511719 92.552193 244731.8125 96.081093 431066.9375 97.076424 196083.515625 97.10154 720330.4375 98.096733 960847.0625 109.076477 106338.773438 114.09153 655200.25 125.646744 50335.277344 126.091629 51242.410156 130.086166 294692.53125 138.102341 423014.1875 138.127686 163861.96875 142.085922 915472.9375 156.174408 1533545.75 166.123596 48894.65625 222.175735 270935.78125 222.221207 45225192.0 222.256332 227519.0 222.266632 263830.125 236.212036 150638.671875 240.231461 178747.84375 250.216797 158052.21875 268.15036 84456.765625 268.22644 40011576.0 268.273224 143909.171875 268.286774 260992.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016351367 PEPMASS=216.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCS INCHI=InChI=1S/C12H25NS/c1-2-3-4-5-6-7-8-9-10-13-11-12-14/h6-7,13-14H,2-5,8-12H2,1H3/b7-6- INCHIAUX=JSPZLCYTGWMNDT-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351367 SCANS=8340 54.043701 80485.40625 55.05505 817246.25 57.070709 295839.1875 58.066002 93077.75 61.011452 3394694.25 61.01469 68351.757812 62.217548 26725.677734 69.067596 33747.582031 69.070587 1492196.25 69.074448 48040.867188 70.066544 44358.972656 70.073997 66232.726562 71.086151 185942.859375 76.07637 154845.34375 81.070518 51479.390625 81.691566 35106.769531 83.08609 4693553.5 84.08947 105204.195312 85.092979 50244.707031 85.101692 40221.226562 88.076263 39983.011719 89.079559 48511.808594 90.037697 524832.875 92.548653 40151.140625 97.096321 42675.886719 97.101547 2744975.5 97.110847 48203.007812 98.096626 49604.117188 156.148621 153933.546875 156.164246 390894.75 156.17453 25665570.0 170.191269 75143.335938 182.190353 497947.125 187.716705 38998.925781 188.146347 275136.9375 198.223633 288495.34375 215.892914 36713.085938 216.062042 34599.757812 216.134918 210560.546875 216.177856 28160082.0 216.225876 7811601.0 216.229477 7994388.5 216.276474 48271.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016351368 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CS)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-2-3-4-5-6-7-8-9-10-14-12(11-17)13(15)16/h6-7,12,14,17H,2-5,8-11H2,1H3,(H,15,16)/b7-6- INCHIAUX=DCMLWBBPCSGHOF-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351368 SCANS=8341 55.052639 17433.703125 55.05508 292841.46875 55.759781 13730.828125 56.726761 13496.907227 56.919708 13974.816406 57.070728 79138.0625 58.995861 110259.625 58.998192 19708.587891 61.011139 20756.767578 65.041161 24548.378906 69.07061 480795.65625 70.065781 23618.900391 71.086067 40012.195312 76.022346 28142.423828 81.070267 56870.953125 81.39843 15053.306641 83.08606 1290731.625 83.090271 22443.873047 84.081467 21449.574219 86.984993 19920.138672 86.990379 312287.65625 87.026512 29039.953125 88.016579 28025.603516 88.022049 640899.8125 90.037689 302254.75 92.549881 117761.296875 92.556053 33321.132812 95.085854 76465.21875 97.095413 36844.765625 97.101532 667688.5 99.015961 15675.382812 105.000717 386540.625 118.164551 14865.697266 122.027168 235094.5625 130.068375 79058.15625 134.026901 640787.4375 134.034973 15743.37793 142.086075 41508.492188 144.083527 19907.511719 149.066391 17233.28125 154.15892 57560.503906 156.174469 2480577.5 163.147751 22936.933594 166.159164 28922.242188 168.174423 250149.046875 180.174362 31893.865234 188.146149 83814.734375 197.135605 20048.064453 202.867691 18650.890625 214.161972 1850331.0 224.217651 64146.175781 226.179565 229364.484375 243.140717 60858.296875 260.167419 10401202.0 260.212494 145263.9375 260.239807 128465.429688 276.515808 18800.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016351369 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNC(CS)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-2-3-4-5-6-7-8-9-10-14-12(11-17)13(15)16/h6-7,12,14,17H,2-5,8-11H2,1H3,(H,15,16)/b7-6- INCHIAUX=DCMLWBBPCSGHOF-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351369 SCANS=8342 53.448608 2365.603271 53.539768 2473.806152 55.052559 6450.916016 55.055111 101635.46875 55.057789 4722.633301 57.07069 25492.408203 58.995899 38153.867188 61.01152 4890.290039 61.715149 2195.23584 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PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351377 SCANS=8350 55.05526 148143.015625 55.570499 64731.570312 69.07074 194022.234375 70.062012 100009.742188 70.065826 2451575.5 71.050049 72262.390625 71.061089 555281.8125 72.045326 74901.320312 72.081482 566831.6875 83.086014 826527.5 84.076241 95101.609375 84.081322 2039856.625 85.321159 153605.703125 88.087433 14556163.0 88.098557 96972.625 92.552872 272250.65625 97.07637 575356.4375 97.101578 303706.0 98.06041 409239.90625 100.076118 276911.21875 102.927643 72184.8125 113.071167 1684225.875 114.054764 144025.109375 115.086411 153312.21875 116.070938 1060960.25 118.857063 77481.101562 127.086014 172788.71875 128.070602 2173146.5 140.118057 267760.75 141.066193 98988.742188 141.102158 1074589.875 142.133804 1659079.625 156.174515 2399747.0 158.118332 126235.867188 158.128586 12336426.0 168.113754 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SMILES=CCCCC/C=C\CCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H36N4O2/c1-4-5-6-7-8-9-10-11-15-22(3)18(20-2)21-14-12-13-16(19)17(23)24/h8-9,16H,4-7,10-15,19H2,1-3H3,(H,20,21)(H,23,24)/b9-8-/t16-/m0/s1 INCHIAUX=WQAYKKBJAXGRIH-QWGSZXSUSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:1197 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351378 SCANS=8351 58.065849 1952.523071 70.065857 2496.935059 72.081306 6958.711426 74.53791 2254.760986 81.070389 3109.277588 85.01667 2176.842285 92.553452 7029.295898 95.085693 3903.054443 110.068993 3717.986084 147.414825 2448.454102 154.159164 3209.076172 166.159119 3341.934082 168.174484 5492.340332 179.789307 2246.852539 182.19043 8378.847656 190.095718 12671.948242 196.168976 2392.524902 196.20639 3393.436523 208.104767 4345.596191 208.204926 5949.011719 210.221634 11231.661133 215.31694 2329.572998 248.198898 10383.944336 275.208862 74324.914062 276.160919 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SPECTRUMID=CCMSLIB00016351381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351381 SCANS=8354 56.815521 2476.508545 65.963943 2316.170166 68.944153 2039.341919 80.372063 2280.298828 84.53788 2077.148193 84.911346 2355.466064 92.55146 3638.86084 136.641968 2149.213623 144.008987 12127.589844 152.081665 64415.835938 159.638794 2397.748779 204.810226 2649.697266 210.221329 38916.777344 223.942825 2541.557617 228.030258 3420.106934 238.233322 14706.745117 255.333588 2781.980225 256.024323 6652.382324 256.244263 13822.985352 290.172119 70214.492188 352.406647 2464.673828 393.181763 15357.15625 393.400421 17296.044922 411.19165 112142.226562 411.345154 14044.729492 413.443176 2634.789795 END IONS BEGIN IONS TITLE=CCMSLIB00016351382 PEPMASS=318.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_cis-4-decanal (known 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INCHI=InChI=1S/C20H35N3O6S/c1-2-3-4-5-6-7-8-9-12-21-15(20(28)29)10-11-17(24)23-16(14-30)19(27)22-13-18(25)26/h6-7,15-16,21,30H,2-5,8-14H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/b7-6- INCHIAUX=FPEKMRPWCNIMGU-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351383 SCANS=8356 51.29985 63569.148438 52.659168 74652.210938 55.054932 188673.0 58.995708 191029.328125 62.036831 86902.335938 62.452251 68614.226562 65.620293 71722.539062 68.050102 293149.15625 69.070419 323768.21875 70.065811 85491.78125 73.838577 97445.5625 76.022179 3600572.0 76.039963 185033.90625 77.68454 87778.460938 83.086014 935480.6875 84.03981 88362.820312 84.044907 3800898.75 86.990356 151138.984375 92.549057 181997.0625 92.554024 171423.78125 96.04438 98300.304688 97.101646 469740.125 97.15374 82770.046875 98.060463 759986.0 102.055153 130016.4375 114.038017 177753.296875 114.055107 11198585.0 114.061729 133455.203125 116.016563 3046844.75 124.021408 96685.101562 130.049789 8651816.0 130.057449 66991.914062 142.032394 9264221.0 142.049622 21445642.0 144.011261 3011026.75 156.065598 96835.226562 156.174362 1300392.5 160.060638 182985.359375 162.021637 12008126.0 170.026718 4806434.5 170.081009 231189.984375 179.048157 14305784.0 188.037354 887603.1875 188.054947 246797.125 194.190445 680933.5 198.112747 127042.710938 199.053284 1834197.125 199.071121 127052.710938 216.031631 280088.4375 222.18457 1088266.75 227.04808 935774.875 234.041168 100630.960938 240.195908 186475.75 245.058533 9034264.0 268.190125 21588886.0 273.053223 1603902.375 284.16684 212432.3125 289.656708 97759.296875 291.063904 6586185.5 295.584106 113304.859375 325.19281 255740.640625 371.199127 1678610.5 375.112183 92897.71875 382.214142 218462.984375 389.209961 154611.125 400.223816 156207.390625 402.383087 403471.34375 428.219574 478955.3125 446.230927 18888800.0 446.359131 167120.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351384 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-2-3-4-5-6-7-8-9-11-15-13(10-12-18)14(16)17/h6-7,13,15,18H,2-5,8-12H2,1H3,(H,16,17)/b7-6-/t13-/m0/s1 INCHIAUX=IUFJFZGWOSEKQS-FWWRYZNZSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351384 SCANS=8357 55.89333 2396.697998 68.510262 2548.773926 71.982826 3453.796143 79.898521 2558.285645 83.085953 5117.693848 86.015167 8957.039062 92.551109 6193.86084 104.053207 6424.588379 110.869911 3225.200195 137.457397 3035.255615 148.034195 1080472.5 149.037949 158431.515625 166.044083 3287.56543 203.996353 2915.732178 206.022461 3038.531006 228.177231 24839.033203 274.082581 10894.0 274.183044 71233.851562 274.250671 5797.20752 END IONS BEGIN IONS TITLE=CCMSLIB00016351385 PEPMASS=264.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H29N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,17,18)/b8-7- INCHIAUX=VEZSLBJOXWUQNS-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351385 SCANS=8358 66.059402 1616121.625 67.055038 633873.0625 68.050171 1067996.75 70.065804 1387446.5 81.070488 1067968.375 83.086273 619365.375 84.081268 5631585.5 92.549927 936670.375 92.554993 770902.125 95.085808 1320615.25 96.064087 609300.5625 96.069321 1002213.5625 97.063507 1220354.625 97.076401 194821648.0 97.089058 1128954.125 98.096657 705835.4375 101.604233 521453.6875 109.076241 82266632.0 111.279091 509749.0625 126.102341 880552.875 138.101913 1100427.375 168.163452 576232.1875 168.174362 41025584.0 206.189896 579108.625 262.227448 7061541.5 264.184387 4492998.0 264.24292 670894848.0 264.288544 3001932.75 264.301819 4557676.0 264.367981 727880.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351386 PEPMASS=264.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H29N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,17,18)/b8-7- INCHIAUX=VEZSLBJOXWUQNS-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351386 SCANS=8359 66.059647 612276.375 68.050278 475749.65625 70.065849 1215053.25 71.679916 344891.3125 81.070381 720947.5625 84.081238 3229655.75 92.549492 832294.6875 92.554497 379835.8125 95.086052 909671.8125 97.0634 731660.6875 97.076401 104380616.0 105.223801 435866.71875 109.076233 44941784.0 122.808693 388252.25 126.102638 420543.78125 133.052109 396734.5625 138.102661 537317.875 168.174393 19611958.0 212.226105 348690.28125 213.350113 339457.5 237.024704 446704.09375 262.226837 3531581.0 264.184174 2275491.0 264.24292 334704512.0 264.288147 1620864.5 264.301819 2097751.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351387 PEPMASS=286.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H29N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h7-8,14-15H,3-6,9-13H2,1-2H3,(H,17,18)/b8-7- INCHIAUX=VEZSLBJOXWUQNS-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351387 SCANS=8360 58.905708 1700.839355 60.704639 1786.122437 67.055023 2359.564453 69.070541 2753.998779 70.065048 2078.064209 71.555542 4136.831543 75.026932 5311.13623 83.085808 3095.678467 87.546249 2234.946045 88.035316 3075.007568 88.039864 34093.097656 98.060188 3944.039307 104.053093 2232.822266 114.054787 6156.056152 114.091591 25795.621094 115.087883 2662.397461 115.094887 19486.734375 116.070236 6287.622559 129.465363 2326.302979 130.04982 5032.944824 133.031494 7117.975098 140.069 3632.30835 142.049606 7559.331543 162.058121 14779.540039 166.157852 2531.120361 170.189636 11368.948242 171.193466 10170.570312 176.399429 2108.679932 185.1362 2540.165283 212.16391 4559.17627 225.331711 2101.220459 234.202774 3558.296875 238.178848 55744.875 240.174194 3491.782227 240.196396 11395.491211 254.19252 4844.491699 256.190033 10526.342773 266.174011 3356.302246 268.191742 3711.421387 268.246124 5770.220215 269.195587 2688.978516 286.142181 6568.664551 286.155334 9755.804688 286.187469 46092.472656 286.225037 1665290.625 286.248962 48931.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016351388 PEPMASS=308.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H29N3O2/c1-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20(15)2/h7-8,13-14,16,19H,3-6,9-12H2,1-2H3,(H,21,22)/b8-7-/t16-/m0/s1 INCHIAUX=NGIYYBPXDQHIOP-PTZVLDCSSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351388 SCANS=8361 54.034901 134476.6875 55.042599 46074.210938 55.055229 49885.222656 56.050339 319439.25 58.06591 97050.101562 58.365601 35873.046875 58.64146 34392.796875 66.059547 199848.125 67.054993 175450.21875 67.476837 40946.421875 68.050003 234112.3125 69.070747 111367.28125 70.065804 323459.0 77.056671 176628.765625 80.049896 63527.480469 81.045242 166078.515625 81.070328 307410.4375 82.053322 99472.851562 82.065697 144048.640625 83.060913 9665559.0 83.064987 117052.257812 83.086113 180967.296875 83.792091 50017.714844 84.081299 972330.875 88.039772 87494.59375 92.549057 280195.75 92.555283 71537.976562 94.052818 47126.484375 95.055054 46735.902344 95.060753 829032.4375 95.086029 340065.53125 96.068573 18299102.0 96.081177 139707.796875 97.051666 57481.609375 97.063431 306227.0 97.065971 223709.296875 97.076393 42369352.0 97.08107 954675.75 97.086418 243893.15625 97.089401 331503.1875 97.100517 58444.238281 98.096832 223731.953125 99.09211 237573.40625 109.047409 73751.125 109.060654 362391.09375 109.063828 271258.75 109.076233 56885592.0 109.088577 403713.09375 109.091667 435017.4375 109.096024 117343.34375 109.10041 85812.164062 110.071449 4256070.0 110.079071 97911.890625 110.08374 124585.078125 111.092178 79762.945312 113.980179 55101.898438 123.055168 390877.78125 123.09124 54604.871094 124.062843 71275.921875 124.068291 198290.015625 124.086929 31599380.0 124.101334 180695.921875 124.105797 216110.8125 125.070961 1985715.875 125.079277 107478.078125 125.094711 19829592.0 126.102501 8834450.0 128.070404 141523.109375 135.055099 228951.984375 136.111954 81062.046875 138.102386 249779.625 141.065491 1476622.125 153.065582 13421535.0 156.174957 107118.78125 166.158981 324788.6875 168.174316 2105053.5 168.188614 106713.46875 179.105331 131150.09375 182.189896 1327483.125 194.189346 80603.8125 206.19014 523965.0625 208.207123 87919.476562 212.163803 328937.40625 223.216263 635385.5625 233.200378 219225.015625 235.215485 105586.015625 247.21701 108570.257812 250.18045 56106.148438 262.183838 69483.484375 262.226898 578575.125 264.16687 197822.15625 264.184052 599691.875 264.195923 459765.125 264.24292 95233752.0 264.264282 1881523.125 264.287964 532545.4375 264.301636 692421.625 264.318146 239486.140625 264.334778 138411.03125 264.384888 61261.679688 266.327118 88341.15625 290.221954 2157460.5 290.254944 86696.492188 305.640076 81626.890625 308.137024 184301.9375 308.158173 603551.625 308.173065 313990.53125 308.232483 90115072.0 308.290649 719679.5 308.305573 689644.3125 308.327667 264470.625 308.347565 104343.546875 310.378998 63946.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016351389 PEPMASS=230.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCSC INCHI=InChI=1S/C13H27NS/c1-3-4-5-6-7-8-9-10-11-14-12-13-15-2/h7-8,14H,3-6,9-13H2,1-2H3/b8-7- INCHIAUX=LZVPRHKQZBHGBZ-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351389 SCANS=8362 54.42276 55523.933594 74.314003 49726.28125 75.015671 84874.632812 75.01828 199313.015625 75.026962 33109716.0 75.035973 249102.40625 75.836403 48826.308594 92.551727 76580.492188 140.409744 59541.371094 170.19075 124353.929688 182.190323 272341.875 198.426041 56179.6875 205.205704 59147.683594 230.193314 8373041.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351390 PEPMASS=269.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCCNC(C)=O INCHI=InChI=1S/C16H32N2O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18-16(2)19/h7-8,17H,3-6,9-15H2,1-2H3,(H,18,19)/b8-7- INCHIAUX=NRBSMFNBAIWGHD-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351390 SCANS=8363 50.988049 4863.45459 55.05513 17936.099609 56.058418 8481.646484 60.190281 5014.043457 67.055229 8229.953125 67.313347 8108.480957 69.070702 31971.146484 70.06588 11101.196289 70.073952 8769.010742 72.045143 58232.527344 72.081467 85921.59375 81.070389 13734.918945 83.086189 69428.351562 84.081337 61857.617188 84.089523 24715.085938 85.084663 17651.546875 92.552383 51048.359375 93.070343 24153.642578 95.085991 26001.285156 96.081146 15323.354492 96.923126 5471.435059 97.076477 22389.089844 97.084099 6911.90332 97.101509 30193.925781 98.079773 12506.240234 98.096779 34312.167969 98.104927 13493.429688 99.100143 18111.353516 107.085968 19390.365234 107.374779 6343.741211 109.076218 17630.84375 109.101288 10694.928711 110.079933 6879.080566 114.091522 1035025.5625 115.094597 8610.678711 119.085609 21286.810547 121.101349 15656.078125 122.071037 8349.180664 130.086624 15079.945312 133.101044 10252.02832 135.117035 7517.515625 136.653854 7820.755859 137.133011 8642.4375 138.102371 42750.246094 139.106323 37009.894531 139.13092 7683.728027 141.095306 8209.804688 142.086426 29903.208984 143.089661 21380.734375 143.11763 16558.21875 145.101852 7823.231934 147.116776 10714.290039 156.174698 87768.320312 157.100494 16123.613281 157.177826 62169.125 161.131912 9353.571289 168.174606 8928.551758 171.116425 11116.032227 173.132339 7040.975586 175.147522 11184.005859 187.148087 8138.185059 189.164795 12548.976562 199.147964 11383.552734 210.200623 7166.242188 210.221237 380111.65625 213.163971 15709.646484 218.756149 6588.391602 222.221237 170862.84375 223.224625 2499964.0 223.270294 18696.919922 237.215622 42724.882812 241.235596 11028.501953 251.218796 7368.354492 252.230331 31435.238281 269.148224 10812.145508 269.169769 10674.875 269.230072 2404703.0 269.258392 3329791.25 269.319611 26130.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016351391 PEPMASS=269.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCCNC(C)=O INCHI=InChI=1S/C16H32N2O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18-16(2)19/h7-8,17H,3-6,9-15H2,1-2H3,(H,18,19)/b8-7- INCHIAUX=NRBSMFNBAIWGHD-FPLPWBNLSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351391 SCANS=8364 50.604092 128593.507812 55.055279 232697.5 56.699772 154171.59375 60.045219 574913.9375 60.285339 158489.0 66.573151 170964.65625 67.313232 553123.9375 67.31646 172174.71875 69.070717 325565.59375 69.394707 151321.234375 70.065933 482067.5625 71.655006 187065.984375 72.041161 335797.78125 72.045097 4612634.0 72.08149 6582284.5 72.085541 172547.734375 83.086281 1024652.125 83.289032 157358.953125 84.081284 1617703.75 92.553421 827130.625 97.101357 445060.0625 108.374458 171244.59375 112.075668 202770.234375 114.091553 70751032.0 117.008904 198525.203125 131.118347 467349.15625 134.195435 175519.890625 143.117905 1571279.875 156.174622 4130350.5 168.174637 620537.5 210.221329 26551804.0 210.789917 192580.65625 223.224869 3436313.25 227.246902 197069.703125 252.231705 1734668.375 269.258301 234841600.0 269.304962 1566195.125 269.318329 1434167.75 269.370148 281270.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351392 PEPMASS=214.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCO INCHI=InChI=1S/C13H27NO/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15/h6-7,14-15H,2-5,8-13H2,1H3/b7-6- INCHIAUX=XPKTWXFRQAFJPY-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351392 SCANS=8365 52.174339 83483.75 53.552952 328553.65625 53.555328 135950.984375 55.055 839466.5625 55.363232 82990.804688 58.06575 295430.71875 58.383469 82250.875 58.824749 96081.429688 65.542259 96910.523438 66.207497 86135.601562 66.917717 93396.765625 69.070557 1658158.125 70.065857 157333.171875 72.08136 189873.4375 76.076286 792531.5 83.086067 2444578.0 84.081253 424408.4375 88.07621 1505195.25 91.976784 126318.96875 92.547859 135669.328125 92.553368 357568.3125 95.085381 176044.0625 97.101646 1305770.625 105.592873 99942.015625 120.835342 109129.734375 147.929413 108219.421875 156.174835 143829.8125 168.174744 793336.5 170.190186 404753.5 186.510147 135677.765625 189.964294 117618.789062 196.205795 2610864.75 201.307007 117397.851562 214.161331 417614.8125 214.17337 837242.25 214.216187 132861448.0 214.249283 572820.0625 214.259125 818320.4375 223.048737 128890.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016351393 PEPMASS=214.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCO INCHI=InChI=1S/C13H27NO/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15/h6-7,14-15H,2-5,8-13H2,1H3/b7-6- INCHIAUX=XPKTWXFRQAFJPY-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351393 SCANS=8366 53.55307 546209.5 55.05508 1276004.25 57.070648 229246.5 58.0658 563243.25 63.685848 106109.773438 69.067078 253354.34375 69.070557 2832081.75 69.074303 78360.023438 69.66964 129203.179688 70.065872 260145.6875 71.086151 156657.953125 71.448753 130472.679688 72.0812 236956.703125 72.390831 138333.515625 76.076401 1573513.25 81.070152 173250.046875 83.081306 212912.5 83.086082 3887955.25 83.662888 145905.328125 84.08123 464323.09375 88.076263 3088827.5 92.553902 499308.53125 97.101532 2118189.25 105.959213 152842.703125 138.148071 137603.265625 144.500504 173097.390625 152.687927 149512.734375 156.174927 245609.890625 163.699158 123961.945312 168.174118 1366142.0 170.190079 825367.875 184.206024 202111.421875 186.129974 172587.53125 196.205795 4826221.5 196.221024 132925.65625 209.055832 179227.640625 214.137482 260735.578125 214.161087 861800.3125 214.173264 1373379.125 214.182343 1361804.5 214.216232 224100160.0 214.249664 1051117.5 214.259109 1506617.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351394 PEPMASS=227.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNCCCCN INCHI=InChI=1S/C14H30N2/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15/h6-7,16H,2-5,8-15H2,1H3/b7-6- INCHIAUX=JCVRHBFHWNTCRX-SREVYHEPSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351394 SCANS=8367 52.55455 166293.234375 54.14856 31657.642578 55.055031 186193.515625 56.811199 32934.925781 57.07074 29693.689453 62.6306 27984.277344 67.128868 31612.423828 69.070473 285865.34375 70.065727 181820.40625 71.074013 46955.058594 72.063431 57820.527344 72.068428 55036.382812 72.073082 302224.78125 72.074944 167072.40625 72.081467 39315032.0 72.088127 233794.203125 72.089828 266103.1875 72.094467 50564.09375 72.097221 48880.773438 76.903297 41253.480469 83.086128 420587.40625 84.076958 55153.070312 84.081284 2197051.25 92.549606 227670.4375 92.555847 83453.359375 97.101578 258499.0625 124.143143 34023.722656 126.096672 34840.765625 156.17453 1795401.125 168.173492 51914.644531 192.233109 41251.726562 210.156097 78750.976562 210.167923 186769.0625 210.179703 513409.3125 210.188324 367966.90625 210.221313 71816448.0 210.254608 410424.4375 210.262878 510650.6875 210.275085 166644.171875 210.298721 55052.457031 210.307816 35073.0 211.69841 49761.945312 215.07753 39806.125 227.201294 166539.15625 227.247742 20291444.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351395 PEPMASS=300.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC/C=C\CCCCC)C(=O)O INCHI=InChI=1S/C16H29NO2S/c1-3-5-6-7-8-9-10-11-12-17-15(16(18)19)14-20-13-4-2/h4,8-9,15,17H,2-3,5-7,10-14H2,1H3,(H,18,19)/b9-8-/t15-/m0/s1 INCHIAUX=QQXIUFBXAPRAMY-CDNLZTBQSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351395 SCANS=8368 52.36985 58632.597656 55.055141 76052.257812 55.267761 45368.886719 57.189919 48582.257812 58.995819 92348.960938 67.055092 63437.980469 69.070503 208952.625 70.065773 118017.78125 73.011337 22501068.0 73.019836 178630.5 73.029243 99411.023438 74.962677 58155.585938 83.08606 312257.9375 86.990341 294474.1875 92.551849 237181.375 95.060623 356242.25 95.085663 70851.054688 96.081139 410074.375 97.101753 168573.328125 97.398331 61557.371094 99.026573 341865.96875 101.042152 82991.125 102.055153 121481.695312 110.096809 73039.375 115.254623 62835.042969 119.147392 54490.429688 133.034012 865213.125 134.026825 119210.335938 134.248138 62633.4375 142.085983 252002.59375 143.037491 66351.117188 143.088608 88801.210938 145.000977 120015.835938 145.007874 403186.46875 145.012802 272493.71875 145.031647 54012172.0 145.050797 282188.71875 145.055328 364843.34375 145.062256 123917.5625 154.15889 337315.46875 156.174545 6184800.5 168.174316 694849.375 174.058945 113297.320312 175.012634 60546.273438 180.173828 112020.695312 212.146561 1183972.0 212.165466 151378.453125 214.161957 385155.0625 226.179779 1151896.0 236.1073 61779.800781 249.762222 74258.34375 254.192566 135196.5625 258.151825 965841.0625 300.199036 15962087.0 300.259766 304636.65625 300.268616 282196.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016351396 PEPMASS=300.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_cis-4-decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC/C=C\CCCCC)C(=O)O INCHI=InChI=1S/C16H29NO2S/c1-3-5-6-7-8-9-10-11-12-17-15(16(18)19)14-20-13-4-2/h4,8-9,15,17H,2-3,5-7,10-14H2,1H3,(H,18,19)/b9-8-/t15-/m0/s1 INCHIAUX=QQXIUFBXAPRAMY-CDNLZTBQSA-N PUBMED=cis-4-decanal_Amine_batch5_P5_B4.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351396 SCANS=8369 58.093578 67878.453125 58.995892 103406.835938 61.767399 72756.125 61.78405 78599.125 62.40004 74256.195312 67.055222 73142.046875 68.504883 74484.085938 69.070587 107210.5 73.002876 179659.328125 73.011337 26422852.0 73.028908 83300.203125 74.839211 61405.03125 81.070374 113349.914062 83.086067 485591.15625 85.462463 66164.234375 86.990547 299191.15625 92.551666 169659.1875 96.080933 369580.03125 97.076569 103114.75 97.101768 198800.421875 97.441063 70927.203125 99.026573 352904.71875 100.427856 72595.8125 102.05529 113246.773438 124.841919 79842.945312 128.069992 82629.171875 130.396805 87565.695312 142.086502 132638.5 145.001114 188212.78125 145.007919 532869.1875 145.013412 429440.21875 145.023026 1238134.375 145.031616 65959224.0 145.050858 269983.0625 145.055389 386525.65625 145.076843 81276.179688 154.159256 242809.703125 156.164154 108066.742188 156.17453 7166056.0 166.158493 104368.882812 168.174332 640486.8125 174.059006 97630.921875 180.17424 92060.453125 212.146149 1486760.25 212.164307 76775.359375 214.162323 362281.34375 219.626572 71885.007812 226.179718 1458016.5 226.200394 135092.171875 254.193695 192183.625 258.151611 1397603.0 267.938293 75798.140625 300.198608 17019730.0 300.237427 142980.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351397 PEPMASS=402.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26(28)29)24-21-18-17-19-22-24/h9-10,17-19,21-22,25,27H,2-8,11-16,20,23H2,1H3,(H,28,29)/b10-9- INCHIAUX=PXUDJRQLGLZZPT-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351397 SCANS=8370 57.233589 2048.08667 65.578217 2336.456543 67.05497 4639.705078 69.070427 4282.850098 69.542664 2456.116699 79.054932 4653.657227 81.070427 7510.666016 92.55394 3821.614014 95.085999 9074.522461 99.212753 2496.230713 105.070251 352947.40625 106.073311 3299.17041 107.085403 2484.800049 108.56002 2756.834961 109.100937 3280.322754 109.60054 3000.456543 120.081146 7156.505371 121.065048 5193.375 121.101028 4266.986328 122.096733 8366.526367 133.101028 7513.064453 134.096481 24010.783203 135.07312 2658.363525 142.158066 3970.138916 160.112167 2881.585938 163.094391 3360.135254 174.091599 11307.092773 175.094604 7305.441406 194.190262 3875.183105 208.751648 2870.296875 244.205383 4315.827148 260.199951 6928.855469 262.216156 14118.246094 272.236298 5219.616211 274.216797 11037.352539 284.237488 19313.701172 286.252838 5315.660645 288.231995 2867.592041 292.227753 9034.291992 292.263824 14556.083984 300.231934 12356.208008 302.248108 7063.219238 314.24765 14061.689453 328.26178 4130.725098 366.314575 37082.464844 368.334778 6129.572754 370.954681 3016.438232 384.325531 290054.53125 402.335693 650689.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351398 PEPMASS=402.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26(28)29)24-21-18-17-19-22-24/h9-10,17-19,21-22,25,27H,2-8,11-16,20,23H2,1H3,(H,28,29)/b10-9- INCHIAUX=PXUDJRQLGLZZPT-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351398 SCANS=8371 55.054958 51867.144531 57.070648 34527.234375 65.020737 11333.131836 67.054863 15079.244141 69.070679 137381.421875 71.086189 37131.332031 79.054909 161473.90625 81.070312 26065.992188 83.086197 131138.765625 85.101509 16722.078125 87.044632 12737.169922 91.05455 30220.294922 92.551529 15990.375 95.049438 41511.9375 95.086067 47012.503906 97.101608 146313.671875 98.060471 27452.523438 99.090218 10826.332031 100.582497 26061.480469 105.070168 18476.275391 106.065613 135061.25 107.049431 545647.4375 107.056793 21315.087891 109.101578 27490.796875 111.117088 45769.675781 112.199951 11698.821289 116.070953 13061.598633 117.070427 22799.482422 120.080803 33087.050781 122.51725 11622.819336 123.04406 76255.289062 123.117081 15164.714844 123.28759 12469.561523 131.049118 102492.828125 131.379349 12824.989258 135.043991 2324469.25 137.059647 250219.609375 143.048782 19114.943359 145.06488 93094.007812 149.059631 973819.25 149.072098 18935.388672 151.07486 115115.015625 152.070633 44569.324219 153.054596 14269.958984 157.064774 30668.177734 159.080017 49556.699219 160.075333 27242.941406 161.059494 218661.265625 161.079376 16617.134766 163.06459 7936.797363 163.075165 404376.46875 164.071594 12833.115234 166.085785 24964.488281 175.075058 174041.0625 177.090927 70336.398438 185.095291 17594.724609 189.091095 96679.96875 191.107269 16789.705078 203.106888 76883.789062 217.121918 46347.691406 221.480988 13909.178711 266.284119 147765.375 268.269928 15404.845703 268.299561 929884.375 275.200897 22438.904297 280.29892 80143.664062 322.310425 46907.261719 338.287994 31837.300781 352.318573 52405.789062 356.330658 2809929.5 366.297394 15206.796875 370.328033 52784.277344 384.293732 49546.960938 384.338715 26839.419922 385.308899 131415.421875 402.336121 7006328.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351399 PEPMASS=402.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-25(26(28)29)24-21-18-17-19-22-24/h9-10,17-19,21-22,25,27H,2-8,11-16,20,23H2,1H3,(H,28,29)/b10-9- INCHIAUX=PXUDJRQLGLZZPT-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351399 SCANS=8372 51.354309 3944.932861 55.055111 13600.12793 55.65926 3729.370605 57.070671 13646.324219 57.327351 3862.252441 69.070663 37937.839844 71.086243 10262.708984 76.563377 4729.07666 79.054909 64292.90625 81.070221 8865.833008 83.086143 55762.921875 85.101868 9239.702148 91.054573 11908.880859 91.534607 4223.581055 92.551712 21086.390625 95.049721 24911.142578 95.085823 13656.444336 97.101547 44980.835938 100.582314 7611.544922 105.07 12693.920898 106.065773 43107.375 107.0495 249406.265625 107.056808 11501.564453 109.10112 5872.376953 111.117119 13733.452148 113.455048 4804.002441 116.070343 5197.871582 117.069923 5413.283691 120.080994 17249.222656 122.096336 9671.626953 123.044319 12475.126953 129.070923 5162.154785 131.049011 17983.314453 135.044052 1014637.0 136.111694 5375.845215 137.059631 34222.074219 140.037476 22925.347656 145.064789 18505.177734 148.590607 4776.274902 149.059753 184980.875 149.072006 6623.208984 151.075211 17342.472656 152.038071 6870.216797 152.070221 17400.953125 153.054718 11071.166016 159.080704 6323.013184 161.059601 37546.675781 161.132263 4843.494141 163.075119 71192.039062 163.08728 7264.901367 163.518723 4672.595215 175.07515 33130.765625 177.090576 11743.792969 189.091278 18176.578125 203.106995 10512.805664 212.472061 5277.366699 217.121994 11796.866211 250.148666 6468.333008 266.283997 46309.488281 268.269806 10961.362305 268.299652 422161.15625 268.329346 11564.274414 275.201385 5176.620605 278.142609 5730.250488 280.194611 30254.591797 280.298004 8506.771484 281.197357 68777.375 304.193695 28850.943359 322.308228 11406.183594 338.285858 7805.081055 352.319122 5956.629395 356.330811 1115488.5 370.324554 10211.681641 384.252258 7806.216309 384.292816 14236.100586 384.34024 8209.214844 385.309753 17187.441406 402.223206 14949.884766 402.336334 2382064.0 403.341919 5453.862793 END IONS BEGIN IONS TITLE=CCMSLIB00016351400 PEPMASS=441.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C29H48N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-23-21-26-25-31-29-20-19-27(32-2)24-28(26)29/h10-11,19-20,24-25,30-31H,3-9,12-18,21-23H2,1-2H3/b11-10- INCHIAUX=UCUAKJQHVLVYPT-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351400 SCANS=8373 51.865601 23744.123047 55.765419 25276.064453 56.84219 27632.765625 57.463261 29294.123047 69.567482 27033.726562 71.560188 29210.001953 81.070427 44326.457031 92.551666 171052.453125 95.086304 35158.351562 98.096474 33277.636719 99.694611 30889.537109 112.112534 46250.992188 114.18721 29149.703125 126.15934 34228.605469 126.335426 32993.597656 130.065872 35358.355469 142.064651 33013.597656 143.072876 84157.539062 144.080353 64535.601562 147.067993 33079.183594 148.075485 306499.78125 159.067764 378239.3125 162.091202 4111026.25 174.059799 123322.640625 174.067154 100655.304688 174.091232 19126924.0 174.122208 116259.53125 175.094055 38880.5625 280.299591 6881924.5 344.815979 33628.605469 388.092163 30793.726562 441.38385 3619110.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351401 PEPMASS=427.364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C23H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-21(22(28)29)18-20-30-27-23(24)25/h9-10,21,26H,2-8,11-20H2,1H3,(H,28,29)(H4,24,25,27)/b10-9-/t21-/m0/s1 INCHIAUX=HZULHFAHFWZCPC-YUQDSPFASA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351401 SCANS=8374 50.169701 16782.541016 51.737228 13353.59375 58.040791 22595.28125 60.056351 52246.640625 61.857552 22545.410156 65.814796 17816.404297 69.070572 26314.685547 70.065666 42870.492188 71.540703 18347.136719 72.041389 19618.916016 72.045128 269051.03125 74.060677 36059.757812 75.918007 16441.048828 76.051239 182969.4375 83.086113 22048.744141 88.039642 33210.191406 92.551003 96083.0625 97.101677 34094.332031 102.055344 39529.574219 114.103188 47343.195312 116.08197 177099.4375 118.050102 2220032.25 120.06591 26360.681641 121.064697 31901.402344 135.075867 21948.552734 138.091431 52086.117188 144.08078 76625.171875 160.071564 6399705.0 161.107117 43978.914062 165.639511 17719.759766 174.091232 1708183.625 175.105316 30304.871094 191.117844 484121.8125 194.524551 15613.132812 195.939545 19339.599609 211.84346 19134.591797 212.027252 20760.951172 233.816177 19777.878906 235.269608 17989.775391 253.211349 20409.863281 282.808594 22412.589844 306.315186 3789427.0 322.309448 43460.554688 324.289398 36647.773438 324.32489 34118.832031 326.317108 44811.011719 336.324646 45950.382812 352.32074 862722.9375 368.315094 160299.125 370.331116 28833.09375 382.223785 85957.78125 383.372528 24404.761719 410.253998 29262.439453 410.33844 37041.800781 414.586304 19124.496094 427.27179 53585.855469 427.286652 23923.236328 427.363647 4518300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351402 PEPMASS=427.364 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C23H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-26-23(25)27-30-20-18-21(24)22(28)29/h9-10,21H,2-8,11-20,24H2,1H3,(H,28,29)(H3,25,26,27)/b10-9-/t21-/m0/s1 INCHIAUX=UWRFFFWUEUOSRN-YUQDSPFASA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351402 SCANS=8375 50.169701 16782.541016 51.737228 13353.59375 58.040791 22595.28125 60.056351 52246.640625 61.857552 22545.410156 65.814796 17816.404297 69.070572 26314.685547 70.065666 42870.492188 71.540703 18347.136719 72.041389 19618.916016 72.045128 269051.03125 74.060677 36059.757812 75.918007 16441.048828 76.051239 182969.4375 83.086113 22048.744141 88.039642 33210.191406 92.551003 96083.0625 97.101677 34094.332031 102.055344 39529.574219 114.103188 47343.195312 116.08197 177099.4375 118.050102 2220032.25 120.06591 26360.681641 121.064697 31901.402344 135.075867 21948.552734 138.091431 52086.117188 144.08078 76625.171875 160.071564 6399705.0 161.107117 43978.914062 165.639511 17719.759766 174.091232 1708183.625 175.105316 30304.871094 191.117844 484121.8125 194.524551 15613.132812 195.939545 19339.599609 211.84346 19134.591797 212.027252 20760.951172 233.816177 19777.878906 235.269608 17989.775391 253.211349 20409.863281 282.808594 22412.589844 306.315186 3789427.0 322.309448 43460.554688 324.289398 36647.773438 324.32489 34118.832031 326.317108 44811.011719 336.324646 45950.382812 352.32074 862722.9375 368.315094 160299.125 370.331116 28833.09375 382.223785 85957.78125 383.372528 24404.761719 410.253998 29262.439453 410.33844 37041.800781 414.586304 19124.496094 427.27179 53585.855469 427.286652 23923.236328 427.363647 4518300.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351403 PEPMASS=404.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C26H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-22-20-24-18-19-25(28)26(29)23-24/h9-10,18-19,23,27-29H,2-8,11-17,20-22H2,1H3/b10-9- INCHIAUX=MBLCUDSVOSTWBG-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351403 SCANS=8376 50.83456 4127.693848 53.15107 5037.021973 54.308239 4670.460938 57.070629 7750.860352 60.000969 4375.410156 65.198143 5521.589844 66.497368 5095.046875 67.054863 7405.187012 69.070679 12699.460938 79.054916 10378.165039 81.070374 19080.882812 83.086197 6204.70752 92.550423 9383.797852 95.086037 10511.150391 103.055038 10459.018555 105.070251 911784.375 106.073311 14190.536133 113.989616 5562.185059 120.080757 40339.1875 122.096588 14495.014648 128.143433 64654.355469 134.096695 51968.117188 134.654144 5627.67334 142.159012 109454.148438 151.074493 8024.449707 154.159454 8416.089844 162.029892 5251.276367 162.752151 5291.558105 168.17363 9047.920898 173.645462 6222.472168 174.127808 7412.165039 182.154556 9113.401367 182.191528 6330.962402 194.833511 5719.049805 210.222229 6941.773926 230.190552 29613.351562 232.205673 6966.01416 244.205612 45319.539062 246.185989 18688.097656 248.200821 9543.869141 252.267899 13662.160156 258.222382 17060.439453 260.200592 81679.328125 262.216888 18796.023438 274.172028 8249.818359 274.216248 263256.875 276.232117 10113.34668 278.284271 35525.671875 288.23172 184935.375 294.278748 19840.537109 316.265472 11032.391602 330.279083 13913.100586 344.294403 11031.963867 354.315674 16905.685547 358.311127 16376.286133 368.33017 27374.023438 370.346954 77234.296875 372.324249 88895.765625 381.825409 7964.589355 386.303162 19244.443359 386.341125 1131961.75 404.351685 367204.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351404 PEPMASS=354.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22(24)25/h9-10,23H,2-8,11-21H2,1H3,(H,24,25)/b10-9- INCHIAUX=UJEWDCBUENSRDY-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351404 SCANS=8377 52.77298 72272.585938 55.055099 266439.0625 57.070759 94864.007812 57.310581 72301.3125 62.34314 73802.3125 69.070686 764987.75 71.08606 125061.921875 71.56308 94700.523438 83.086143 652884.875 86.060638 3746349.25 87.04464 3301026.5 87.050079 111015.898438 88.583191 216838.625 92.552322 370921.71875 95.846321 83525.492188 97.101624 643409.875 98.060478 835826.8125 104.070877 173855.46875 111.117203 226509.75 154.690475 91935.8125 236.014282 117483.789062 268.278442 58287.457031 268.299744 2782934.25 270.621063 103341.78125 336.326111 1231409.25 354.244537 360318.9375 354.336212 60749520.0 376.959137 96986.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016351405 PEPMASS=362.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C23H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23-21-25-22-26-23/h9-10,21-22,24H,2-8,11-20H2,1H3,(H,25,26)/b10-9- INCHIAUX=CWQLRMSRDMZYGQ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351405 SCANS=8378 61.274891 22740.25 62.140991 20759.90625 66.276268 26398.974609 78.519493 23810.166016 83.060997 3808404.25 84.279877 25244.021484 90.58667 56988.476562 92.550079 104037.578125 95.060867 881330.0 97.101669 32655.0 108.952827 24041.056641 112.087273 58722.972656 126.42421 32359.550781 147.252838 27656.490234 149.002045 23819.263672 170.909744 27126.796875 268.29953 202247.9375 280.299683 844758.0625 360.337738 153160.71875 362.258514 167324.6875 362.352509 25272190.0 362.425262 102426.84375 362.447357 168721.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016351406 PEPMASS=362.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C23H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23-21-25-22-26-23/h9-10,21-22,24H,2-8,11-20H2,1H3,(H,25,26)/b10-9- INCHIAUX=CWQLRMSRDMZYGQ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:4673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351406 SCANS=8379 51.744419 1760.978149 57.042271 1940.389648 67.239357 2110.42334 69.070679 2846.256348 71.753883 1979.000854 78.568359 1796.603882 83.061012 73722.734375 95.06073 20544.673828 110.120537 2152.211426 143.930664 2243.92334 163.227615 2368.901123 194.344543 2248.355713 203.053024 2288.658936 268.299255 4083.859619 280.300079 15149.870117 360.337891 2769.060303 362.232819 3168.768066 362.352448 369127.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016351407 PEPMASS=362.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C23H43N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-23-21-25-22-26-23/h9-10,21-22,24H,2-8,11-20H2,1H3,(H,25,26)/b10-9- INCHIAUX=CWQLRMSRDMZYGQ-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351407 SCANS=8380 56.832531 179196.78125 57.679409 190592.109375 65.921829 202575.453125 83.06102 13448712.0 83.065498 186563.09375 90.587082 334297.375 92.552063 1149762.0 95.060867 3133398.0 97.686333 215216.15625 98.043503 263569.875 112.087143 233533.6875 119.172997 230836.609375 135.694595 265337.90625 143.490036 215194.453125 170.296738 209131.671875 185.376511 263951.5625 208.299164 211909.640625 238.256531 229379.171875 252.786392 221157.328125 268.30014 1046416.875 280.299774 2711475.5 348.142242 245974.53125 360.335327 596937.0625 362.260162 612857.375 362.352509 91811384.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351408 PEPMASS=439.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28-25(27)29-22-19-17-20-23(26)24(30)31/h9-10,23H,2-8,11-22,26H2,1H3,(H,30,31)(H3,27,28,29)/b10-9-/t23-/m0/s1 INCHIAUX=FBWFIAPIBNBCQD-AXKWSIDASA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351408 SCANS=8381 60.056412 44125.300781 65.818901 12947.948242 67.253059 13548.901367 68.709633 17463.677734 69.07058 21070.931641 72.980614 15378.922852 80.27652 13779.751953 84.081413 912043.25 84.085609 11495.797852 85.065102 28496.53125 86.097054 117064.75 92.553284 37182.734375 97.49955 14863.199219 98.097153 20066.21875 99.092148 88666.335938 109.848007 27666.650391 111.092018 58585.796875 112.075897 109524.78125 126.102722 235843.34375 127.086723 217219.609375 128.118347 430253.8125 130.086304 35432.761719 131.219528 15428.064453 136.086945 26921.197266 144.113129 2394134.75 154.097137 87690.640625 172.107895 211803.546875 268.298706 31262.970703 334.304749 17771.460938 334.312073 10941.552734 334.346191 662135.0 334.386932 25026.474609 336.331177 22410.119141 336.362061 1228073.0 361.357086 42306.019531 362.345734 16952.833984 376.368469 106485.4375 378.338135 33529.339844 378.384857 108743.820312 379.368011 288894.21875 380.311432 15474.636719 380.351929 769798.625 395.41098 194217.140625 397.380646 29035.296875 422.373322 232578.140625 439.400421 6767921.0 439.524628 37770.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351409 PEPMASS=439.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Cis-9-octadecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C25H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-28-23(24(30)31)20-17-19-22-29-25(26)27/h9-10,23,28H,2-8,11-22H2,1H3,(H,30,31)(H4,26,27,29)/b10-9-/t23-/m0/s1 INCHIAUX=XBCFOLLPQMRAMH-AXKWSIDASA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351409 SCANS=8382 60.056412 44125.300781 65.818901 12947.948242 67.253059 13548.901367 68.709633 17463.677734 69.07058 21070.931641 72.980614 15378.922852 80.27652 13779.751953 84.081413 912043.25 84.085609 11495.797852 85.065102 28496.53125 86.097054 117064.75 92.553284 37182.734375 97.49955 14863.199219 98.097153 20066.21875 99.092148 88666.335938 109.848007 27666.650391 111.092018 58585.796875 112.075897 109524.78125 126.102722 235843.34375 127.086723 217219.609375 128.118347 430253.8125 130.086304 35432.761719 131.219528 15428.064453 136.086945 26921.197266 144.113129 2394134.75 154.097137 87690.640625 172.107895 211803.546875 268.298706 31262.970703 334.304749 17771.460938 334.312073 10941.552734 334.346191 662135.0 334.386932 25026.474609 336.331177 22410.119141 336.362061 1228073.0 361.357086 42306.019531 362.345734 16952.833984 376.368469 106485.4375 378.338135 33529.339844 378.384857 108743.820312 379.368011 288894.21875 380.311432 15474.636719 380.351929 769798.625 395.41098 194217.140625 397.380646 29035.296875 422.373322 232578.140625 439.400421 6767921.0 439.524628 37770.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351410 PEPMASS=382.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(25)19-22(24)23(26)27/h9-10,21-22,25H,2-8,11-20H2,1H3,(H,26,27)/b10-9- INCHIAUX=XEFAHKOUVSIXBG-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351410 SCANS=8383 68.050423 441656.125 69.070992 231451.03125 79.241043 100486.84375 83.086403 361875.5 86.060577 1816162.625 86.064827 183697.5625 92.550873 207293.6875 95.581734 217336.15625 97.101837 243021.890625 100.076149 1394670.5 111.117119 144541.46875 114.055496 336197.25 128.071091 163820.375 131.542679 114591.359375 132.065491 1441288.625 135.907974 148626.5 144.065796 267647.8125 183.122375 134233.0 253.264404 120360.234375 318.315247 1405420.25 336.325623 28401164.0 336.360718 1884896.625 336.408844 110823.570312 364.32132 372504.65625 382.229675 508640.5 382.330811 72117344.0 382.433441 482044.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016351411 PEPMASS=382.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C23H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(25)19-22(24)23(26)27/h9-10,21-22,25H,2-8,11-20H2,1H3,(H,26,27)/b10-9- INCHIAUX=XEFAHKOUVSIXBG-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351411 SCANS=8384 63.7178 5114.753906 65.012192 4994.100586 65.905228 5057.770996 68.049858 18686.730469 69.070396 14031.689453 74.992729 5011.160156 83.085838 10441.291016 85.254677 6301.827148 86.060654 55377.433594 89.554993 5428.370605 92.552994 26439.310547 95.581383 11982.30957 97.101143 9144.045898 98.341232 5317.109375 100.076157 55594.617188 114.054779 9568.741211 122.096046 9214.725586 132.065659 58223.761719 144.065018 12229.742188 178.085846 15006.691406 184.928802 6270.756836 296.272736 6129.773926 318.314575 50492.421875 336.241577 8207.176758 336.3255 1165089.875 364.323029 13800.927734 382.229431 23008.375 382.331024 2917510.25 382.433563 20577.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016351412 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27(31)32)21-23-18-19-25(29)26(30)22-23/h9-10,18-19,22,24,28-30H,2-8,11-17,20-21H2,1H3,(H,31,32)/b10-9- INCHIAUX=FEANNHXDKIWDDP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351412 SCANS=8385 53.232849 2448.4375 60.14938 2216.541748 83.085953 3977.096924 84.681419 2612.267334 84.864983 2253.173828 92.553284 7815.223145 95.913963 2973.924561 100.818733 2686.612793 118.15612 2642.416748 135.0439 11966.271484 139.038727 11617.030273 145.479309 2308.288818 152.070816 6849.194824 166.087708 2634.091797 174.091217 192677.03125 175.09465 135074.53125 181.049545 7583.827637 183.033371 2396.453369 191.117813 39894.101562 192.12114 30684.027344 212.200912 22324.236328 223.626343 2387.882324 258.206055 166226.03125 268.299286 9155.137695 324.28949 3429.643066 402.335785 53592.144531 431.05246 3172.111084 448.341675 93196.421875 448.403046 5693.178223 END IONS BEGIN IONS TITLE=CCMSLIB00016351413 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28-24(27(31)32)21-23-18-19-25(29)26(30)22-23/h9-10,18-19,22,24,28-30H,2-8,11-17,20-21H2,1H3,(H,31,32)/b10-9- INCHIAUX=FEANNHXDKIWDDP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351413 SCANS=8386 51.454811 5249.093262 55.054821 6815.879883 57.070332 8521.417969 69.070198 18975.441406 71.086014 6328.542969 78.969467 5625.235352 81.07032 7044.69043 83.085678 26865.689453 85.076027 18990.369141 85.71418 6114.176758 88.039482 17749.599609 92.552071 20024.029297 92.933403 5909.25 97.101173 21698.802734 105.070297 100829.5 107.048943 16396.679688 111.043854 19242.603516 111.116547 8116.687012 112.08268 6508.126465 114.071777 6098.354004 114.884819 6255.847168 122.096657 149325.65625 135.043991 186942.03125 137.059464 48996.265625 139.038849 202659.578125 142.085876 7993.483887 143.99472 6435.487793 144.627777 6428.357422 147.044281 6897.967773 147.235703 6399.185547 149.059052 29029.025391 152.070618 126485.0 163.038986 78615.453125 163.075546 7354.839844 164.070679 10836.837891 166.08606 51919.5625 181.049347 145859.546875 191.853149 6471.408691 198.075867 13173.176758 215.918976 6855.200195 223.886856 6611.37207 268.299561 189449.328125 278.284882 16612.152344 280.300323 8848.462891 282.27887 25488.955078 296.296112 8197.349609 324.289215 49485.199219 327.201172 10814.307617 352.299011 9183.801758 370.309692 118269.5625 388.28714 29788.066406 398.305695 44821.226562 402.336365 1176653.5 416.315491 116379.28125 430.330841 43500.945312 448.341705 1704416.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351414 PEPMASS=382.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(26)27)21-22(2)3/h11-12,22-23,25H,4-10,13-21H2,1-3H3,(H,26,27)/b12-11- INCHIAUX=KNRJXDDKTLRVOJ-QXMHVHEDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351414 SCANS=8387 61.796848 10320.735352 69.070732 82655.898438 83.086197 63201.714844 85.101883 9838.614258 85.479897 13065.884766 86.097054 304413.03125 88.039589 13303.333984 92.548141 11780.698242 92.553482 32998.15625 95.420769 11962.499023 96.054291 13681.963867 97.101372 43789.039062 100.112106 38821.265625 111.116707 13191.088867 132.10202 100625.992188 135.223328 10621.242188 138.935699 12084.243164 146.863297 12584.764648 183.645981 11921.160156 280.29892 78867.375 294.315399 62621.539062 298.170807 16644.703125 336.277374 59932.625 336.296906 30651.587891 336.362 8775957.0 336.445068 62236.441406 382.178497 15201.544922 382.265198 57983.371094 382.286072 26465.503906 382.367523 7920017.0 382.468414 57961.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016351415 PEPMASS=382.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(26)27)21-22(2)3/h11-12,22-23,25H,4-10,13-21H2,1-3H3,(H,26,27)/b12-11- INCHIAUX=KNRJXDDKTLRVOJ-QXMHVHEDSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351415 SCANS=8388 55.05505 9591.837891 57.070751 6950.990723 68.050171 20995.857422 69.070511 23975.955078 81.414619 4519.647461 83.086227 19313.091797 85.101723 5767.32666 85.991577 4969.462402 86.060654 70314.039062 86.096863 36593.832031 92.550972 21386.607422 95.581253 9719.675781 97.101547 17269.53125 100.076073 82488.023438 105.070358 14082.65625 109.576553 4948.591309 111.117111 5673.219727 114.055069 17165.808594 122.096558 12050.695312 124.020157 5010.757324 131.270935 4797.342285 132.065567 64399.03125 132.101807 10758.586914 144.065811 13399.345703 217.997208 6216.665039 247.13559 5347.578125 293.224182 5970.420898 318.315582 78365.3125 336.325165 1347789.25 336.362457 894963.25 336.391144 11104.06543 364.320831 21772.841797 365.291168 16034.96582 382.229645 26531.441406 382.249268 16477.001953 382.295654 53338.652344 382.330536 3346390.25 382.368896 531390.625 386.421783 5840.605957 END IONS BEGIN IONS TITLE=CCMSLIB00016351416 PEPMASS=390.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10- INCHIAUX=JACPTQMMZGZAOL-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351416 SCANS=8389 51.816238 79215.046875 55.055061 236175.421875 57.07066 248917.546875 58.065861 364136.34375 59.67767 90431.078125 66.460243 83834.421875 69.070671 670433.625 71.086243 128814.546875 83.086037 888569.875 85.10202 125061.25 92.549522 179576.828125 92.554626 99171.40625 97.101532 562431.75 97.574417 267376.375 102.093361 113155.820312 111.117943 119013.03125 112.711037 89016.328125 113.205467 94584.335938 122.027184 231210.25 124.122231 94720.132812 125.773666 119210.960938 140.037491 13343279.0 152.037399 1741356.625 155.451691 94983.8125 184.579559 95906.875 236.130798 168519.4375 250.1465 679499.75 264.16214 1263238.875 264.18573 127926.59375 278.17807 2426231.75 278.207397 175655.921875 282.034271 124361.585938 292.193481 3235795.25 294.315338 1276901.75 306.173767 154620.765625 306.209442 4122937.5 308.330322 302866.4375 320.225159 3705665.5 334.240417 3125680.0 348.25592 1796575.875 390.197876 446293.6875 390.218964 272835.1875 390.30307 58136260.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351417 PEPMASS=390.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10- INCHIAUX=JACPTQMMZGZAOL-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351417 SCANS=8390 51.315639 15229.956055 51.44516 17168.232422 55.05505 53791.582031 57.07058 38046.96875 58.066002 93943.242188 69.070618 198765.9375 71.086128 42874.421875 83.086143 144426.640625 84.685097 17298.111328 85.901314 18311.873047 92.550903 26652.427734 97.101639 158142.28125 97.574249 52462.085938 111.117119 45195.421875 122.027206 62200.570312 124.076286 19721.375 127.602524 20214.273438 138.021805 31844.800781 140.037476 2841231.0 152.037552 360632.4375 191.591232 19558.550781 236.131989 30541.660156 250.147293 138146.0625 264.162476 344274.78125 278.178436 528457.1875 292.193665 733907.625 294.315002 243563.453125 306.173553 38015.4375 306.209473 834725.6875 308.33075 38360.476562 318.690796 24495.642578 320.225067 880014.75 334.19989 38975.476562 334.240417 859226.9375 348.256348 331093.625 390.197479 77203.554688 390.303131 10772039.0 390.437042 34672.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016351418 PEPMASS=407.33 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10- INCHIAUX=JACPTQMMZGZAOL-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351418 SCANS=8391 55.055481 5135.109863 57.07111 5006.309082 58.066391 7652.430176 66.997177 2930.854736 69.071114 8754.413086 71.086731 6714.007324 79.438568 2923.917725 83.086197 16154.925781 92.55246 9735.43457 95.086502 6016.300293 97.101593 16014.726562 97.574806 6884.810547 105.070877 7319.758301 109.101967 3768.604248 111.117462 3783.408203 121.479141 3241.058594 122.027786 5065.220215 122.097137 7740.389648 137.060532 4404.780762 140.027145 5056.189941 140.037537 311032.53125 141.041641 9442.172852 152.03746 45406.953125 152.048523 3985.104736 155.44429 2871.762451 174.092285 6919.038086 192.735489 3198.827637 234.103897 3344.425781 236.13118 4501.834961 247.14415 4121.578125 250.146362 17015.404297 251.322723 3683.819824 264.162689 38074.933594 265.165527 8164.740234 278.178345 62994.824219 279.182434 11210.000977 280.156616 3975.734375 281.161224 10003.891602 291.182373 5161.634766 292.193787 87143.445312 293.197235 13517.96582 294.316193 21556.753906 305.198029 10621.90625 306.174774 3230.605225 306.209503 95418.53125 307.212463 10318.876953 308.332916 5661.445801 311.312683 8758.074219 319.212769 7395.104004 320.225098 98638.796875 325.329956 7479.67627 333.227081 7283.222656 334.24057 79401.734375 347.241943 5609.171387 348.255768 38765.480469 361.338745 9513.953125 364.291107 4650.229004 376.288269 7475.194336 389.290649 160124.171875 390.197601 13177.547852 390.220428 7864.630859 390.303223 1907858.125 390.407684 12558.785156 390.43808 5139.757812 407.301208 370993.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351419 PEPMASS=407.329 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C21H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)20-21-26(23,24)25/h10-11H,3-9,12-21H2,1-2H3,(H,23,24,25)/b11-10- INCHIAUX=JACPTQMMZGZAOL-KHPPLWFESA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351419 SCANS=8392 58.178299 2523.083984 67.731506 2325.461182 69.07048 5159.971191 74.295174 2531.441895 83.086067 9349.574219 90.511032 2685.165283 91.889389 2831.19165 92.247917 2629.713135 92.551514 12460.804688 93.864769 2519.653076 97.101357 5328.509766 97.57444 4074.128662 100.519852 2232.368652 105.070427 4493.491699 109.101433 2588.105469 119.324173 2584.580566 122.027 3106.811768 122.096733 5250.217285 136.346008 2370.261475 140.026428 5950.375488 140.037491 162626.671875 141.040909 3667.884521 152.037415 21745.060547 196.878525 2607.500244 201.665314 2647.935547 205.891907 2408.464111 250.146912 9321.729492 251.154892 3181.503418 264.16275 20022.509766 278.178223 31083.074219 279.180664 4360.29834 281.159821 3563.109619 291.182831 4299.134766 292.193939 44887.785156 293.195068 5284.246094 294.316162 12276.972656 305.197449 6484.634277 306.209351 51852.777344 307.213654 3656.571533 311.314758 5298.700684 319.214172 4629.662109 320.225525 48769.597656 325.329926 3622.527344 333.230316 4058.617676 334.240356 36930.308594 348.257599 19938.566406 376.287537 6789.053223 379.471924 2627.30957 389.290924 79961.796875 390.303223 1010115.125 390.407501 7462.359375 407.218933 3599.966309 407.301239 161430.078125 430.490051 2800.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016351420 PEPMASS=412.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C24H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(27)28)21(2)29-22(3)26/h11-12,21,23,25H,4-10,13-20H2,1-3H3,(H,27,28)/b12-11-/t21-,23+/m1/s1 INCHIAUX=PFSDJENVVWEERX-NGURJQPQSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351420 SCANS=8393 55.054989 13391.542969 56.050228 19221.925781 57.070751 8816.408203 58.06596 8886.714844 58.863029 3597.800781 60.96138 3880.428955 67.054863 8052.793945 68.050072 6684.807617 69.070641 38719.757812 70.06575 15814.681641 71.086304 10906.012695 72.08149 9026.147461 74.060661 4977.882812 75.70549 4455.446289 81.070457 13934.080078 83.086151 46364.753906 85.101631 9502.608398 86.060547 10018.518555 88.076187 10427.466797 92.549873 20105.638672 93.070587 4951.239746 95.086227 13417.609375 97.101601 43862.09375 98.060066 9467.978516 100.076401 5972.494141 102.055412 85445.023438 103.069481 4825.414551 105.070511 8777.924805 109.101631 10098.939453 111.117241 11588.115234 114.055 5234.391602 116.070923 74711.554688 122.09642 9300.290039 123.116898 5964.127441 130.049713 7249.154297 130.086349 7649.38916 130.977478 6314.461426 132.065659 7761.466797 144.065475 23004.230469 145.049988 31996.349609 172.877625 5212.984375 180.175323 7009.879395 206.154892 4992.771973 256.189453 6537.026367 260.612305 6855.527344 266.285248 6866.656738 270.170044 5718.786133 272.185028 8604.946289 272.216766 4874.705078 278.28418 11288.508789 294.207062 7457.216309 306.315247 239234.140625 306.342743 4749.935547 308.330627 142357.625 324.215698 7511.925781 324.325806 104326.09375 330.278809 27732.591797 332.295044 11445.078125 334.309418 84135.453125 348.28894 31779.337891 348.326752 19978.578125 350.303284 11094.427734 352.320648 1132018.375 366.336792 93682.203125 370.331207 119938.039062 376.283386 13769.797852 378.300903 54064.292969 380.316223 12655.039062 394.294006 97524.757812 394.332397 71470.632812 412.285126 1226979.625 412.341766 734481.1875 412.399933 9167.410156 413.294922 5892.249023 433.754059 5675.837891 END IONS BEGIN IONS TITLE=CCMSLIB00016351421 PEPMASS=412.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C24H45NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-23(24(27)28)21(2)29-22(3)26/h11-12,21,23,25H,4-10,13-20H2,1-3H3,(H,27,28)/b12-11-/t21-,23+/m1/s1 INCHIAUX=PFSDJENVVWEERX-NGURJQPQSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351421 SCANS=8394 55.055031 8701.754883 56.05022 11366.733398 56.880531 2383.534668 57.070671 7397.344727 58.065868 6356.45459 63.62162 2617.46582 69.070709 26777.574219 70.065727 9609.865234 71.086189 6666.997559 72.081284 5345.84082 74.060791 5844.669922 76.359848 2498.539307 78.870537 2530.270752 81.070511 7089.969727 83.086182 26808.693359 85.101913 6669.837891 88.075996 5796.008301 92.549309 12090.844727 92.555649 4463.158691 94.981194 2677.02417 95.086143 7750.032715 97.101624 26261.664062 98.0606 4764.575195 102.055412 50941.664062 105.070312 6627.252441 109.101677 4137.588867 111.117073 9482.290039 114.470253 2847.651123 116.070877 45005.253906 119.023399 3205.023193 120.065773 2674.996338 122.096649 11217.959961 125.132957 3837.973877 132.065933 2896.517334 144.065536 4651.217773 145.049271 16162.832031 152.143585 3147.121826 154.59523 2648.039307 174.092041 2584.938965 180.174637 2397.810547 208.204086 3205.063965 278.284271 5554.118164 281.302429 3551.047363 306.315308 160885.3125 308.331024 52804.289062 324.290924 5080.91748 324.326141 78352.09375 330.278595 4469.071289 334.309692 60897.351562 348.288513 5848.459473 348.326324 4135.361328 352.320648 774269.625 366.336304 54594.054688 370.284515 5576.89209 370.331177 80912.007812 376.284363 3483.449707 378.300537 6718.231934 394.293121 14930.12793 394.338501 25556.894531 412.285095 349619.875 412.341675 457336.5625 412.399506 5454.901367 END IONS BEGIN IONS TITLE=CCMSLIB00016351422 PEPMASS=470.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-27-23(26(31)32)20-22-33-25(30)19-18-24(28)29/h9-10,23,27H,2-8,11-22H2,1H3,(H,28,29)(H,31,32)/b10-9-/t23-/m0/s1 INCHIAUX=WPHGRHGVQWAACS-AXKWSIDASA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351422 SCANS=8395 52.258591 2315.960449 52.260712 8724.654297 59.12767 2098.02417 70.065788 3822.015869 70.696289 2566.872559 74.463158 2231.454102 81.075058 2626.105957 88.039909 2664.791016 89.060982 2333.937256 92.548508 5522.227539 92.554588 5084.243164 97.101921 2431.365967 101.023651 2440.572998 102.055153 10747.430664 105.07016 6315.047852 122.096291 13454.009766 125.464561 2401.858887 160.779221 2702.737305 169.317032 2635.227051 173.667862 2473.249512 175.097809 13710.291992 179.53038 2835.790039 306.315308 79172.476562 324.325867 34176.667969 350.483704 2631.651611 352.320587 98797.09375 363.552032 2979.23291 370.332062 37442.992188 470.346832 172336.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016351423 PEPMASS=372.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C26H45N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-27-25-23-26-21-18-17-19-22-26/h9-10,17-19,21-22,27H,2-8,11-16,20,23-25H2,1H3/b10-9- INCHIAUX=PKBWCIMAVJGYOR-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351423 SCANS=8396 53.283772 192598.828125 57.82835 201269.46875 64.805023 214822.6875 65.326851 233815.71875 68.307617 199332.078125 69.070663 454994.25 83.086273 345276.90625 92.553413 1004458.25 93.089218 512031.21875 103.054527 517087.71875 105.070251 41292996.0 166.844849 247719.9375 212.495224 264470.0 230.047089 248871.78125 280.299835 1894448.875 372.262634 961105.3125 372.362091 146349072.0 372.437134 722427.5 372.460388 1092940.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351424 PEPMASS=427.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31)23-27(25)28/h9-10,18-19,23-24,29-31H,2-8,11-17,20-22H2,1H3/b10-9- INCHIAUX=DMUMOSAHKPWNCE-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351424 SCANS=8397 61.738689 4123.179688 69.070618 8861.166992 70.175209 4202.532227 81.070389 14931.75293 83.086128 8672.581055 84.081444 9813.087891 92.548576 8356.37793 92.554863 16693.490234 95.085907 15973.925781 98.096901 14735.545898 105.069832 7280.989746 107.086243 5994.245117 109.101189 9683.952148 112.112473 6057.657227 118.06498 12377.859375 121.101257 6890.583008 132.080566 45729.28125 135.116623 8274.18457 143.073181 5131.266602 144.080719 1054785.375 145.084915 8301.871094 148.075684 8831.048828 154.158768 49574.410156 159.067444 5406.018555 160.075836 16046.489258 162.091095 96218.492188 170.154037 49073.253906 174.091187 482777.40625 184.17041 8740.268555 186.298019 5549.718262 210.126907 7824.919922 218.12851 6252.021484 226.037155 5019.059082 266.283936 177369.015625 268.299744 70467.015625 278.257477 3815.376465 278.283875 231316.203125 284.293579 39730.117188 296.269409 9271.076172 296.294342 571622.75 296.328918 12339.231445 310.309937 5512.86377 332.029755 4895.229004 384.699127 5398.169434 409.357666 16077.80957 410.337036 9881.109375 427.248596 14323.499023 427.268616 6871.840332 427.368469 740512.625 442.79422 5296.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016351425 PEPMASS=427.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-22-20-25-24-30-28-19-18-26(31)23-27(25)28/h9-10,18-19,23-24,29-31H,2-8,11-17,20-22H2,1H3/b10-9- INCHIAUX=DMUMOSAHKPWNCE-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351425 SCANS=8398 59.549568 2398.453613 80.623642 2312.344727 83.086143 2796.09668 84.081398 2859.169922 86.288406 2377.750488 92.552437 3850.688965 95.085678 3637.819092 95.284828 2439.447266 97.1017 2461.079834 109.101768 2640.075439 129.82959 2583.939697 132.08075 8321.446289 133.101273 13088.679688 134.05986 10710.658203 144.080521 3516.272705 148.075653 71206.914062 160.075577 744985.5625 160.102646 4547.234863 161.078629 4415.405762 163.403748 2846.889404 169.097107 2630.688232 181.981384 2768.865723 268.299652 3350.583984 280.277161 5198.159668 280.299591 283300.4375 314.330109 2775.999512 321.296295 4390.121094 349.293304 3207.316406 350.306641 4674.871582 367.302612 8015.033203 378.299103 3297.253174 393.314941 3684.317139 398.339081 3783.618652 409.313202 12722.316406 410.336151 21928.619141 427.368439 194165.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351426 PEPMASS=376.288 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24)/b10-9- INCHIAUX=XXWWMPQBFKPUSO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351426 SCANS=8399 55.05492 11612.104492 55.057339 3049.699463 57.07066 5090.919434 58.065899 6271.141113 58.213921 2107.734375 59.84214 2255.522705 60.257809 2083.084473 69.070702 27094.611328 71.071022 2246.845947 71.086113 6453.161621 79.054573 7450.604004 83.061172 2542.082764 83.086197 28746.359375 84.045013 3573.237305 85.10173 4229.953613 89.146492 2266.852783 92.548866 7586.453613 92.554817 5514.141602 94.070267 3765.45459 95.060661 3626.852051 97.101532 20070.066406 101.598091 2836.286133 105.070236 125863.171875 107.049347 18978.486328 108.011932 12899.286133 111.091133 3579.683594 111.117058 5407.939453 119.053123 13047.654297 119.060173 3052.99292 122.026894 5086.150391 122.096626 148940.75 124.075897 27023.019531 124.947723 2835.38501 126.022087 117043.679688 126.030907 6738.61377 133.101166 18097.957031 135.044052 95835.25 136.430542 2591.340332 137.058945 4173.243652 138.021744 31827.771484 139.834381 2511.437744 140.026535 4281.560547 140.037537 136708.953125 145.064285 2728.29126 146.383469 3081.95874 149.059662 36710.867188 151.075287 30898.736328 152.03801 21356.146484 152.070572 44294.367188 159.079803 3642.406982 163.075089 23320.220703 170.081024 232019.46875 170.094101 3543.732666 177.090225 8379.791016 222.114182 3173.943115 236.130142 4095.090088 240.268112 3805.284668 242.16449 5902.737793 242.283829 35340.964844 249.662354 3658.976562 250.147919 15957.167969 254.28186 8055.662598 255.108521 5653.222656 255.132812 8768.513672 264.163025 29408.667969 278.178436 53316.660156 280.299835 21159.607422 292.193848 58443.90625 294.315369 20275.490234 306.209564 70061.984375 320.22525 60371.511719 330.27948 11298.280273 330.315063 107977.46875 334.240265 28951.001953 358.318665 6334.407227 359.29248 11032.088867 376.285126 1059342.125 376.320435 108106.9375 376.366241 80718.90625 376.415985 3417.989746 END IONS BEGIN IONS TITLE=CCMSLIB00016351427 PEPMASS=376.288 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C20H41NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-20-25(22,23)24/h9-10,21H,2-8,11-20H2,1H3,(H,22,23,24)/b10-9- INCHIAUX=XXWWMPQBFKPUSO-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351427 SCANS=8400 55.055191 5079.150879 55.746849 2022.515503 57.07061 1822.314087 58.06604 3656.997314 61.85825 2419.012451 69.070633 7470.911621 71.086166 3506.683594 83.086113 3935.333496 90.1716 2273.579834 97.10173 7418.307617 99.343941 2181.81543 105.070282 29516.339844 108.011642 4326.580078 122.096512 34103.515625 123.100143 2952.07251 124.075798 4584.345215 126.02198 23918.068359 135.043671 5225.819824 137.82103 2480.271973 138.022095 7219.174316 140.037537 70948.695312 140.046219 1533.76416 152.037811 11003.791992 152.070709 9182.805664 170.080963 41794.953125 173.704651 2332.69043 175.967148 2389.071777 198.016571 2517.284668 236.132202 3409.330078 242.2836 3861.571533 248.735077 2290.358398 250.145828 6402.338379 254.159882 8205.830078 255.133804 2812.12207 255.162445 6484.168457 259.699341 2542.95166 264.162323 9680.016602 267.181213 3583.023193 278.178558 20108.275391 280.299377 6926.471191 292.193298 21449.451172 294.315247 5530.415039 306.209503 28224.904297 320.224609 19898.253906 330.314575 8467.224609 334.239777 11484.470703 358.319855 4026.102051 376.286957 369727.5 376.36734 37644.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016351428 PEPMASS=411.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C28H46N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-29-24-22-26-25-30-28-21-18-17-20-27(26)28/h9-10,17-18,20-21,25,29-30H,2-8,11-16,19,22-24H2,1H3/b10-9- INCHIAUX=ZBSXZPDBLOBMQN-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351428 SCANS=8401 62.938541 24195.263672 69.070633 24467.34375 81.070618 34481.332031 83.08683 25606.777344 84.081306 32942.496094 92.554131 51398.804688 95.085823 34524.214844 97.101677 33655.441406 98.09684 52024.488281 98.488419 25966.890625 109.100998 28243.296875 118.065193 153331.5 132.080826 741117.5625 139.696869 26989.474609 144.080765 9253864.0 280.299652 6486461.5 293.549561 25471.447266 294.315155 40146.160156 367.614624 29991.253906 411.373169 2686216.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351429 PEPMASS=388.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h9-10,18-21,27-28H,2-8,11-17,22-24H2,1H3/b10-9- INCHIAUX=FMUUULQQLCXNSP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351429 SCANS=8402 57.494549 17218.130859 59.04845 18536.306641 67.054993 31004.052734 69.070541 61724.421875 69.924156 19261.96875 71.086029 23694.769531 79.05455 22066.007812 79.551826 20831.628906 81.070351 65046.132812 83.08606 53876.820312 92.550346 37573.410156 95.086098 68773.742188 97.08757 37105.753906 97.101593 33082.285156 105.070236 3625830.75 120.080582 33290.84375 122.096603 61888.816406 127.695892 22015.486328 134.096436 202819.671875 139.891556 22998.068359 170.154022 45785.527344 215.521439 22660.736328 229.946838 24783.199219 232.206238 36544.132812 246.221802 332361.84375 262.216278 421652.28125 268.299347 51138.730469 273.546967 25961.339844 278.283875 50663.925781 296.293793 73662.09375 370.346222 1471379.75 388.356812 9432249.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351430 PEPMASS=388.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Cis-9-octadecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C26H45NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-27-24-22-25-18-20-26(28)21-19-25/h9-10,18-21,27-28H,2-8,11-17,22-24H2,1H3/b10-9- INCHIAUX=FMUUULQQLCXNSP-KTKRTIGZSA-N PUBMED=Cis-9-octadecenal_Amine_Batch2_P7_B6.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351430 SCANS=8403 50.298729 13715.631836 53.0746 17654.302734 53.553699 15519.438477 56.647911 20618.451172 58.197201 18934.052734 81.98539 16678.761719 83.086189 37407.886719 83.212318 20628.03125 83.217163 16235.43457 91.054893 47093.808594 92.549568 68527.65625 92.555077 36587.5 93.070343 107444.984375 97.088211 29417.849609 97.101501 37099.875 103.054733 61791.023438 105.070328 260351.59375 121.064957 4953378.5 133.100952 179046.25 134.097 22986.896484 199.21051 23817.705078 201.846909 20586.470703 233.195953 19715.583984 246.222763 31885.945312 254.152817 56257.859375 255.16127 113150.757812 262.214752 23763.826172 265.608459 18913.929688 268.299774 729717.0625 296.295349 21282.255859 298.149048 23894.824219 320.714569 21343.042969 330.837158 21275.962891 370.346344 282426.53125 388.212524 53848.152344 388.356934 7369262.0 389.3591 53655.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016351431 PEPMASS=278.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H19NO4/c17-14(18)10-4-9-13(15(19)20)16-11-5-8-12-6-2-1-3-7-12/h1-3,5-8,13,16H,4,9-11H2,(H,17,18)(H,19,20)/b8-5+ INCHIAUX=GJSKQLMXVUGKQC-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351431 SCANS=8404 50.016151 34014.570312 51.02393 64932.589844 63.0238 43113.347656 63.14753 27236.644531 64.331993 25404.603516 65.039352 64330.03125 65.138924 28909.648438 72.563652 29652.671875 72.7257 25320.367188 78.490387 27541.830078 91.05468 452600.59375 91.059982 17201.451172 92.548737 28722.478516 92.554001 56816.234375 103.008034 30670.337891 106.373177 29368.326172 112.249786 31301.556641 115.054443 1748685.625 116.062508 65950.65625 117.037933 80303.492188 117.047638 188087.984375 117.05291 478167.03125 117.056534 501966.71875 117.070084 78802200.0 117.087639 550790.75 117.097313 118075.484375 117.106979 67240.554688 152.449661 34791.277344 154.183838 31538.951172 205.100616 31066.492188 253.626526 37056.136719 260.589294 28788.279297 261.819 28105.892578 278.138672 433144.40625 298.71463 30230.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351432 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC/C=C/c2ccccc2)ccc1O INCHI=InChI=1S/C18H21NO2/c1-21-18-14-16(9-10-17(18)20)11-13-19-12-5-8-15-6-3-2-4-7-15/h2-10,14,19-20H,11-13H2,1H3/b8-5+ INCHIAUX=VXQDMBXZJDVRTP-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351432 SCANS=8405 50.008881 85901.875 51.023949 108688.554688 60.105381 84846.367188 65.039322 105579.015625 66.224991 91814.90625 91.054604 1247408.0 92.548538 116649.78125 92.553787 221794.296875 93.710442 95735.75 105.07003 120352.03125 115.04615 190214.03125 115.054382 3789011.0 116.460922 97075.71875 117.037659 168435.453125 117.047958 369790.84375 117.052567 1176317.75 117.070061 183450912.0 117.083504 815192.625 117.087463 1125256.875 117.097366 269666.5625 119.085533 338711.1875 135.033798 90897.59375 137.059692 445712.25 143.085312 224217.1875 148.112015 1270418.125 149.058548 93451.023438 150.546188 112502.007812 151.075089 988543.6875 163.075363 384965.46875 166.086029 749331.4375 175.074661 312053.21875 176.083725 98122.601562 180.101776 756326.0625 189.090744 437383.5625 190.474686 103506.25 252.177444 122818.96875 267.13739 2312245.25 284.164032 2164200.75 284.199432 314846.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351433 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC/C=C/c2ccccc2)ccc1O INCHI=InChI=1S/C18H21NO2/c1-21-18-14-16(9-10-17(18)20)11-13-19-12-5-8-15-6-3-2-4-7-15/h2-10,14,19-20H,11-13H2,1H3/b8-5+ INCHIAUX=VXQDMBXZJDVRTP-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351433 SCANS=8406 65.010063 44328.300781 66.099037 42911.46875 91.054741 239031.546875 92.55307 245652.375 101.098427 47986.066406 115.054413 787759.9375 115.48246 45158.96875 117.052567 267949.96875 117.070068 41204380.0 117.08358 201548.71875 117.087448 251466.78125 136.427643 43444.988281 137.059723 102435.15625 151.075485 207369.3125 166.086411 228043.546875 175.074646 106755.414062 180.102081 194920.90625 189.090561 118194.617188 240.824112 53337.203125 267.137268 581497.125 284.163727 546287.5625 285.202698 48555.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016351434 PEPMASS=311.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C18H18N2O3/c21-17(22)13-20-18(23)15-8-10-16(11-9-15)19-12-4-7-14-5-2-1-3-6-14/h1-11,19H,12-13H2,(H,20,23)(H,21,22)/b7-4+ INCHIAUX=KCKWHOYVERGQQD-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351434 SCANS=8407 50.016472 6493.364258 59.02581 23868.53125 79.489143 6522.451172 80.081841 6742.040527 84.080994 6225.480469 91.054497 56436.960938 92.548523 26313.587891 92.555153 16985.427734 98.060623 11941.117188 106.065689 16648.984375 115.054283 194217.515625 115.061981 9665.360352 116.062439 9440.317383 117.043266 12381.352539 117.052849 61634.921875 117.070091 8833893.0 117.083527 37742.4375 117.087479 50892.71875 117.092537 20223.046875 117.102928 9037.177734 118.073883 9508.143555 120.04454 106014.960938 127.257568 8466.005859 128.070679 51009.523438 129.074142 35374.527344 137.060059 33533.433594 140.262802 8747.430664 150.091187 12882.335938 151.075394 10417.912109 156.064941 13241.918945 157.068695 16811.783203 157.133286 10667.577148 158.136551 14347.142578 174.075485 64728.605469 175.079666 69035.578125 207.112411 14943.865234 229.155624 10782.195312 234.369461 7851.912109 236.001007 11669.869141 236.028595 13629.697266 236.057007 68991.695312 236.06839 59051.96875 236.106674 10433578.0 236.156052 63303.316406 236.183228 12786.466797 237.888016 6614.11377 253.130371 8448.274414 284.646637 7347.57959 296.703064 6794.680176 311.138916 14096.646484 311.173615 53039.726562 311.203369 10256.515625 311.213501 15363.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016351435 PEPMASS=311.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C18H18N2O3/c21-17(22)13-20-18(23)15-8-10-16(11-9-15)19-12-4-7-14-5-2-1-3-6-14/h1-11,19H,12-13H2,(H,20,23)(H,21,22)/b7-4+ INCHIAUX=KCKWHOYVERGQQD-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351435 SCANS=8408 51.02388 10170.074219 59.025742 39055.5625 63.023708 7149.728516 65.039543 9927.910156 73.533287 5130.156738 75.329002 4786.575195 77.039238 6368.619141 89.039337 6574.757812 91.054588 81554.015625 92.548317 20405.074219 92.554916 18821.953125 105.057663 7922.915039 115.04631 8351.37207 115.054199 264556.03125 116.062424 11567.230469 117.038033 16724.931641 117.04261 15310.75 117.047661 30022.294922 117.05278 90264.0 117.070007 14195565.0 117.083397 64988.761719 117.087433 96161.65625 117.092422 33893.496094 117.097221 18859.181641 117.10675 18651.345703 117.116768 7327.657227 117.233337 6486.166016 118.073143 9604.724609 120.044357 225781.46875 120.052994 11657.369141 132.044662 13195.535156 174.075302 12090.280273 175.079681 10001.095703 206.096848 8268.955078 207.076004 26659.644531 235.099792 5512.573242 235.987015 11234.772461 235.995346 6641.744629 236.014938 21748.806641 236.028503 24013.642578 236.056671 135246.5 236.067947 99672.757812 236.106567 20981500.0 236.145737 117722.484375 236.156143 134889.5 236.170914 53036.332031 236.184723 27239.681641 236.200836 9949.922852 236.211945 19395.291016 237.877701 10226.262695 311.134491 17677.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016351436 PEPMASS=311.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C18H18N2O3/c21-17(22)13-20-18(23)15-8-10-16(11-9-15)19-12-4-7-14-5-2-1-3-6-14/h1-11,19H,12-13H2,(H,20,23)(H,21,22)/b7-4+ INCHIAUX=KCKWHOYVERGQQD-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351436 SCANS=8409 51.906441 2071.696045 56.41534 1865.089966 78.720291 2309.061035 87.461678 2518.961182 91.054733 241304.625 92.552383 4224.620117 99.869324 2338.686768 108.081703 3153.379639 115.054497 5623.726074 117.05761 3734.868896 117.07 164389.0 118.065941 2544.522461 118.073479 14960.928711 120.081223 3576.571533 120.089508 3736.759766 128.070374 18081.376953 129.073807 8584.44043 130.065018 9218.730469 132.080261 4344.166504 134.059814 26901.101562 142.59166 2840.608154 146.059875 93499.9375 148.0755 459885.21875 156.06485 6283.751465 157.068466 3615.953857 158.059372 12161.412109 159.067566 6599.155762 160.038147 4278.469238 160.06279 4971.549316 160.075516 70019.882812 162.054718 298326.78125 164.070312 67674.085938 174.075912 30005.574219 175.077606 20435.072266 176.142761 5132.202148 178.123489 3265.45752 186.054825 26045.076172 204.065292 972972.375 216.066238 4964.956543 221.584579 2703.264404 222.09111 10615.354492 224.106857 5269.60791 224.143585 6125.631348 234.090973 185035.234375 236.106506 330221.8125 238.121964 17078.947266 248.106155 29651.037109 252.101669 16821.134766 262.126007 9914.078125 265.133148 24209.820312 276.101074 8346.484375 293.131226 3999.343262 294.111725 162909.8125 302.45578 2967.428467 311.138214 195313.4375 311.251282 4706.077637 END IONS BEGIN IONS TITLE=CCMSLIB00016351437 PEPMASS=311.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC/C=C/c2ccccc2)cc1 INCHI=InChI=1S/C18H18N2O3/c21-17(22)13-20-18(23)15-8-10-16(11-9-15)19-12-4-7-14-5-2-1-3-6-14/h1-11,19H,12-13H2,(H,20,23)(H,21,22)/b7-4+ INCHIAUX=KCKWHOYVERGQQD-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:2698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351437 SCANS=8410 51.45084 1492.372681 51.85664 1712.901855 53.36755 1726.431519 55.392361 1712.050659 56.5061 1911.161621 61.548759 1834.187012 65.516907 1856.620605 66.197998 1828.253662 71.688263 1755.815918 88.967567 2074.904297 90.646896 2266.090576 92.548012 4603.897949 92.554459 7407.688965 106.282669 2066.790527 117.070084 100282.773438 127.760658 2249.267334 140.149048 2119.771973 140.257233 1792.53479 169.816727 2137.532959 177.854736 2009.629395 236.106659 91423.929688 311.256012 2429.770264 END IONS BEGIN IONS TITLE=CCMSLIB00016351438 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC/C=C/c1ccccc1 INCHI=InChI=1S/C20H20N2O3/c23-16-8-9-18-17(12-16)15(13-22-18)11-19(20(24)25)21-10-4-7-14-5-2-1-3-6-14/h1-9,12-13,19,21-23H,10-11H2,(H,24,25)/b7-4+/t19-/m0/s1 INCHIAUX=SCRYKKXJEJLRIE-QTWIXLPOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351438 SCANS=8411 65.03936 118911.09375 69.699203 94789.734375 70.192787 99677.5 84.095779 103579.195312 89.039558 111657.8125 90.714577 110686.421875 91.054741 2013412.875 92.553253 148045.546875 106.358681 118235.046875 115.046204 195890.9375 115.054482 5274511.0 116.062424 196652.734375 117.033684 208969.265625 117.04776 379858.15625 117.052597 1038938.75 117.056374 801442.75 117.070107 159068448.0 117.083557 872596.1875 117.087334 902766.25 117.101936 269168.9375 130.460205 112445.09375 133.052582 128805.335938 145.064728 341723.84375 146.059937 22204814.0 148.07547 1462416.75 159.068008 478051.875 160.064957 122097.054688 160.075531 8086212.0 162.055145 394755.0625 170.060074 947148.25 171.067551 244744.875 172.075577 3836243.0 174.055374 181338.453125 175.086533 279438.53125 183.067474 259577.828125 184.075546 1239628.25 185.083359 138470.5 186.055756 159818.390625 187.086823 1217441.875 189.102066 2872275.75 196.075699 225595.046875 198.055099 418171.375 202.158997 217482.96875 204.065521 1168859.375 204.174469 594911.375 205.073425 396909.90625 216.065247 4384063.5 228.064743 174841.9375 229.073486 1454266.625 233.091858 7662241.5 246.091171 147858.53125 248.106873 922088.375 259.099182 293838.875 260.085999 97543.390625 260.106628 5447049.0 261.113922 164375.65625 262.123169 503820.34375 264.138214 381856.6875 274.122467 3671225.25 274.144958 69349.984375 276.138397 251904.6875 278.118286 225182.75 302.117645 1126300.25 320.127686 22546112.0 331.500671 118551.023438 337.154114 1098162.875 337.263062 826001.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351439 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC/C=C/c1ccccc1 INCHI=InChI=1S/C20H20N2O3/c23-16-8-9-18-17(12-16)15(13-22-18)11-19(20(24)25)21-10-4-7-14-5-2-1-3-6-14/h1-9,12-13,19,21-23H,10-11H2,(H,24,25)/b7-4+/t19-/m0/s1 INCHIAUX=SCRYKKXJEJLRIE-QTWIXLPOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351439 SCANS=8412 53.643688 2104.729736 55.210831 2277.703613 66.472511 2510.05835 69.057907 2387.741943 70.94751 2621.105469 81.306702 2511.835449 92.552437 13485.368164 96.006027 10089.009766 96.068909 6509.937012 109.076317 67762.195312 110.071579 18611.96875 115.054573 5749.585449 117.06337 2145.723877 117.070053 157133.984375 118.073212 22260.375 119.076973 5421.059082 124.087051 43099.726562 126.102707 13564.310547 137.039993 2459.197266 146.179062 2379.796143 148.11203 15450.62207 150.102463 6250.526855 152.081787 32750.763672 153.065628 22876.546875 162.127609 13559.714844 164.081635 6569.143555 166.097122 14503.952148 168.078323 53296.617188 168.112808 44018.621094 170.092178 111296.617188 178.096924 5361.610352 180.077057 11110.133789 180.112625 13922.256836 186.088806 35979.0625 194.091934 23979.660156 197.068756 41234.519531 198.052368 88142.359375 208.13266 4774.897949 210.087402 4432.275879 212.050812 6220.009277 212.068283 343916.78125 212.102158 282670.25 215.078476 6217.955566 222.147995 3424.824463 224.102737 111661.882812 226.047073 95425.671875 230.078217 7937.560059 243.073883 5714.600098 253.094513 4599.15918 286.118927 5948.286621 314.115143 11116.308594 315.217102 3857.343506 320.075867 3319.340576 342.109497 7163.401367 359.136322 490853.5625 359.207458 457693.46875 359.254425 6861.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016351440 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C15H21NO2/c17-15(18)11-5-2-6-12-16-13-7-10-14-8-3-1-4-9-14/h1,3-4,7-10,16H,2,5-6,11-13H2,(H,17,18)/b10-7+ INCHIAUX=DRESGTHZFPHCPS-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351440 SCANS=8413 51.023941 80985.179688 51.179138 63195.105469 53.597488 63636.910156 63.023781 106815.664062 77.952744 72448.46875 80.337883 68110.0 91.054428 506657.1875 91.633377 71019.046875 92.552261 97149.929688 112.075684 194102.5625 115.054382 2144184.25 117.052803 930136.5625 117.070084 153160544.0 117.083488 729114.3125 117.087563 1016567.3125 117.103348 157314.65625 118.073196 111405.671875 130.08638 220283.1875 248.137421 172311.484375 248.164154 6549625.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351441 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C15H21NO2/c17-15(18)11-5-2-6-12-16-13-7-10-14-8-3-1-4-9-14/h1,3-4,7-10,16H,2,5-6,11-13H2,(H,17,18)/b10-7+ INCHIAUX=DRESGTHZFPHCPS-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351441 SCANS=8414 51.02375 21439.052734 77.976692 22050.378906 88.620354 23012.613281 91.054619 89288.679688 92.547897 52189.402344 92.554176 97418.539062 110.786133 25099.345703 112.076118 47887.015625 114.091454 40539.902344 115.054359 352339.125 117.052406 198805.46875 117.070023 26451668.0 117.083519 159746.84375 117.087189 126492.28125 117.102272 36167.171875 117.111961 24362.019531 118.073318 1535626.875 124.08696 111637.96875 125.090363 83357.554688 127.884666 22163.140625 130.086533 34652.542969 151.391388 31355.621094 248.164108 1143813.5 248.184631 290372.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016351442 PEPMASS=305.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O3/c1-14(20)19-16(17(21)22)11-5-6-12-18-13-7-10-15-8-3-2-4-9-15/h2-4,7-10,16,18H,5-6,11-13H2,1H3,(H,19,20)(H,21,22)/b10-7+/t16-/m0/s1 INCHIAUX=FJMGXWHEZBKRQE-JCVNQNCUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351442 SCANS=8415 54.728519 54560.09375 54.828869 53816.417969 84.081261 55165.871094 91.054703 473183.6875 92.549347 189974.0625 92.555511 114503.96875 115.054413 2229406.0 116.062111 122011.8125 117.038269 109989.492188 117.052711 758353.8125 117.070084 123131896.0 117.083549 621922.3125 117.087402 765126.875 117.097382 168212.390625 117.106667 131246.828125 128.070618 732165.4375 129.102203 94369.890625 157.5401 71252.023438 170.081253 255644.875 189.123993 85312.898438 201.122482 76395.90625 217.788773 65945.492188 305.185516 12397451.0 315.329712 64802.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016351443 PEPMASS=305.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C17H24N2O3/c1-14(20)19-16(17(21)22)11-5-6-12-18-13-7-10-15-8-3-2-4-9-15/h2-4,7-10,16,18H,5-6,11-13H2,1H3,(H,19,20)(H,21,22)/b10-7+/t16-/m0/s1 INCHIAUX=FJMGXWHEZBKRQE-JCVNQNCUSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351443 SCANS=8416 51.02393 19540.277344 52.03154 17990.363281 54.223808 17154.048828 61.52206 19115.199219 63.0238 35995.304688 65.463417 21449.564453 77.039467 17974.677734 84.08078 34900.355469 91.054688 139099.03125 92.552208 89165.71875 115.054382 814646.375 116.062309 26179.882812 117.037827 78368.601562 117.047569 122890.765625 117.052811 264351.34375 117.070023 44789028.0 117.087563 300117.03125 117.097359 67028.453125 117.107079 53560.144531 121.63475 23333.251953 128.070511 309302.125 129.102325 36715.929688 146.514526 23542.691406 161.408081 23563.121094 170.081192 82629.617188 189.123535 51225.3125 305.185303 4223421.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351444 PEPMASS=252.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H21N/c1-16(15-18-11-6-3-7-12-18)19-14-8-13-17-9-4-2-5-10-17/h2-13,16,19H,14-15H2,1H3/b13-8+ INCHIAUX=NMMSKGCUFGCREC-MDWZMJQESA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351444 SCANS=8417 51.02388 10928.918945 63.024189 8745.076172 75.544121 7342.244141 75.554977 7193.179688 88.075546 9793.853516 91.054741 81149.515625 92.552277 11317.838867 105.070297 119666.3125 115.054512 246875.671875 116.062714 12687.958008 116.071037 14336.290039 117.033531 15098.504883 117.052742 92520.578125 117.056343 70275.835938 117.070122 13982941.0 117.083549 77634.5625 117.087509 84314.148438 117.092506 36537.585938 117.102158 16421.792969 118.072891 15462.918945 134.096344 93014.023438 146.096313 9273.963867 166.940475 8588.797852 167.044708 9015.166992 192.102097 73140.757812 210.113693 9371.614258 216.138763 21002.820312 233.949982 9599.604492 234.148972 53720.574219 234.17569 25490.439453 252.12326 35265.277344 252.173309 194025.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016351445 PEPMASS=252.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H21N/c1-16(15-18-11-6-3-7-12-18)19-14-8-13-17-9-4-2-5-10-17/h2-13,16,19H,14-15H2,1H3/b13-8+ INCHIAUX=NMMSKGCUFGCREC-MDWZMJQESA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351445 SCANS=8418 63.023911 8967.805664 91.054649 65001.695312 92.552643 45082.722656 105.070137 19068.333984 115.046387 12061.003906 115.054443 231141.59375 116.062317 10755.637695 117.037399 13021.577148 117.047684 32024.087891 117.052727 83533.664062 117.056351 62057.578125 117.070099 12339099.0 117.083519 68740.59375 117.087448 71095.289062 117.096863 13086.975586 118.073792 8068.239258 134.096283 84379.632812 174.930771 7840.506348 192.102173 15628.727539 207.368134 8275.724609 252.174332 239217.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016351446 PEPMASS=252.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H21N/c1-16(15-18-11-6-3-7-12-18)19-14-8-13-17-9-4-2-5-10-17/h2-13,16,19H,14-15H2,1H3/b13-8+ INCHIAUX=NMMSKGCUFGCREC-MDWZMJQESA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:4680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351446 SCANS=8419 50.01609 2802.3125 51.023941 3137.01123 53.903751 2180.162598 63.023819 3901.732422 77.039497 2318.087402 83.060707 12423.053711 86.060303 4060.985596 91.046288 3841.57666 91.054733 208696.53125 92.05851 5032.70459 92.553833 9081.048828 95.060783 15280.847656 105.033409 2773.629639 105.070229 8520.564453 112.087502 15885.749023 115.054443 113341.3125 116.062263 4585.068359 117.037567 4462.98877 117.047607 14861.927734 117.052757 36136.371094 117.070084 5879246.0 117.083504 29965.796875 117.087502 37766.996094 117.097321 9550.823242 117.107674 3778.714355 117.111473 3245.35376 118.073082 25568.869141 119.076668 8050.368652 119.084923 2800.239502 120.080963 10963.288086 121.064743 6399.186035 121.084259 7808.836426 128.106888 42832.640625 134.096359 18825.695312 134.438049 2909.102051 144.081055 24935.445312 144.960785 7594.837891 145.084503 35834.5625 148.111481 2918.637695 170.190521 6043.056641 188.106552 3596.168945 192.102234 14553.866211 234.149521 6717.165039 252.067017 16040.199219 252.118332 5873.040527 252.141312 54003.738281 252.174255 134992.46875 252.242905 122304.734375 252.263443 2012.838623 END IONS BEGIN IONS TITLE=CCMSLIB00016351447 PEPMASS=357.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N4O3/c1-23-14-21-13-16(23)12-17(19(25)26)22-18(24)9-11-20-10-5-8-15-6-3-2-4-7-15/h2-8,13-14,17,20H,9-12H2,1H3,(H,22,24)(H,25,26)/b8-5+/t17-/m0/s1 INCHIAUX=TVYWLRASPBXBLF-JZLODUJNSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351447 SCANS=8420 51.023891 9890.728516 63.023849 6332.234375 64.873123 5193.036621 71.881882 6037.728027 72.140907 5363.750977 82.01062 5565.849609 89.296227 11704.989258 91.054703 70633.117188 92.550949 8470.672852 93.012337 6143.305176 109.07621 69543.101562 115.046219 9783.688477 115.054466 265047.875 116.062393 9559.303711 117.034416 7731.78125 117.037621 12433.509766 117.052872 67444.773438 117.070099 10617448.0 117.083473 45430.441406 117.087563 70932.101562 117.092453 28857.197266 117.339638 6150.469727 119.085426 9282.204102 120.04464 16869.972656 121.076332 60894.542969 124.086769 15129.5 126.102661 14238.538086 136.086288 9331.450195 138.10231 40344.117188 150.102142 12962.360352 153.065842 15885.037109 162.055405 6804.125977 162.1026 11054.351562 165.065369 11339.798828 166.097488 36740.164062 168.11319 15530.236328 170.092484 59104.128906 180.112854 42285.210938 182.09201 53525.003906 190.160965 6263.432617 191.128937 14837.59375 192.113708 15551.161133 194.092957 9188.482422 196.071915 29250.277344 197.107285 12176.254883 197.140198 8907.37793 206.092194 9303.418945 209.139404 36211.25 210.087341 32444.03125 211.12291 28129.333984 212.102463 74340.914062 212.131302 34224.828125 213.138382 14131.604492 224.102829 85530.8125 225.137955 48695.035156 236.103027 10207.541992 238.11525 8067.791016 240.148499 9191.966797 241.129318 82788.085938 242.164505 21196.386719 253.128906 183691.21875 253.155289 7171.816895 264.119019 67870.882812 266.164764 9680.118164 269.129028 26083.537109 282.129364 204610.453125 284.175568 23756.289062 286.154572 192942.703125 295.19223 29723.802734 296.175476 52399.5625 300.422821 7602.71582 313.201691 149367.890625 339.149384 10825.283203 339.184937 10395.521484 340.165375 95849.351562 340.204315 10956.518555 357.098907 31164.421875 357.120148 20463.779297 357.191559 4662506.5 357.283661 32649.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016351448 PEPMASS=357.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N4O3/c1-23-14-21-13-16(23)12-17(19(25)26)22-18(24)9-11-20-10-5-8-15-6-3-2-4-7-15/h2-8,13-14,17,20H,9-12H2,1H3,(H,22,24)(H,25,26)/b8-5+/t17-/m0/s1 INCHIAUX=TVYWLRASPBXBLF-JZLODUJNSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351448 SCANS=8421 51.02396 4136.617188 51.64275 3159.908936 57.450241 4220.155762 65.443604 3764.054199 67.080109 3504.88916 71.982407 4401.905762 85.019073 4774.694336 90.977097 383141.3125 91.054657 19908.619141 92.552368 12618.208984 109.076317 16180.114258 115.054352 85585.765625 117.052597 23396.0 117.07003 3931545.0 117.087486 24519.582031 117.102432 5445.665039 121.076187 23505.964844 124.08699 4008.848877 124.937523 11892.521484 126.953003 18936.330078 138.102448 12803.115234 146.960861 3786.111816 158.963852 336250.34375 165.065857 4247.022461 166.097412 14391.410156 168.113632 5708.39209 170.091629 17517.181641 180.112823 14829.162109 182.092346 15238.975586 189.814011 4032.009033 192.113373 6824.389648 196.071548 10563.246094 197.139709 4823.773438 201.404572 3730.065186 203.207993 3664.97876 206.093277 6176.355469 207.957138 6319.532227 209.139709 12453.751953 210.087326 15635.800781 211.123215 9200.273438 212.103485 26412.064453 212.130676 14296.604492 224.102356 25647.226562 225.13739 25848.148438 226.95105 98380.1875 240.149155 3871.656982 241.129135 30750.8125 242.164124 8066.576172 253.129242 24815.732422 269.128693 5430.822754 284.173828 4763.691406 286.059387 9725.483398 286.154449 81928.179688 295.190643 13715.355469 296.175323 15381.899414 313.201538 66459.460938 316.085815 17908.566406 326.61557 3904.960938 328.171753 4154.857422 340.164551 41613.246094 347.952972 4760.858887 357.191284 2049851.75 357.309692 6608.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016351449 PEPMASS=379.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C19H24N4O3/c1-23-14-21-13-16(23)12-17(19(25)26)22-18(24)9-11-20-10-5-8-15-6-3-2-4-7-15/h2-8,13-14,17,20H,9-12H2,1H3,(H,22,24)(H,25,26)/b8-5+/t17-/m0/s1 INCHIAUX=TVYWLRASPBXBLF-JZLODUJNSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351449 SCANS=8422 51.085312 2969.417725 60.122261 2837.018799 71.982758 23734.947266 84.081322 2957.69751 86.01017 2904.397705 86.015419 96423.898438 92.548927 3794.451904 92.554131 4942.378418 94.79174 6923.42041 105.042526 13606.338867 111.053047 5714.741211 112.036484 4142.299316 115.054367 18846.710938 117.070068 932620.0 118.050392 9819.426758 118.073112 4194.72998 119.058388 7462.833008 123.053589 5139.159668 126.091377 32001.759766 131.058029 4242.09668 137.06842 21418.933594 146.068604 12953.081055 153.0634 9558.073242 158.239761 3375.584473 168.050781 4103.276367 172.084488 6353.044434 174.064148 5809.021973 175.047455 41434.601562 190.095367 5059.495605 192.060577 5182.40332 192.074112 316695.5625 199.122635 45613.8125 202.09523 6765.539551 207.091537 6104.984863 210.088745 172011.28125 210.108932 7118.625977 214.270096 3518.770264 216.07428 10380.711914 219.122009 4220.616699 221.082657 6073.302246 221.104568 137817.703125 225.138382 42311.171875 227.115509 9769.498047 228.099197 45125.511719 234.060944 4910.238281 234.084686 140915.390625 234.109207 4990.557617 235.120239 61056.535156 244.093597 4347.17334 246.084534 104885.117188 247.11998 33397.566406 253.130447 8904.489258 255.146606 3445.575439 261.19577 44915.992188 262.130707 26504.390625 263.111572 41798.191406 275.110901 8714.489258 284.111542 5057.818848 291.109985 39648.738281 299.13504 10558.714844 306.156952 72506.539062 307.153473 8818.457031 308.136566 20804.017578 316.161377 58567.613281 317.171082 6483.439941 318.158295 31014.251953 319.855621 3341.270264 335.183411 134459.140625 352.180969 8749.199219 361.162109 27626.302734 362.14743 29302.111328 379.072479 20100.451172 379.092926 14405.376953 379.173462 2657963.0 379.273102 287284.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351450 PEPMASS=411.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC/C=C/c1ccccc1 INCHI=InChI=1S/C23H26N2O5/c1-30-23(29)20(15-18-11-6-3-7-12-18)25-22(28)19(16-21(26)27)24-14-8-13-17-9-4-2-5-10-17/h2-13,19-20,24H,14-16H2,1H3,(H,25,28)(H,26,27)/b13-8+ INCHIAUX=LDZUYFCKOFAUEU-MDWZMJQESA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351450 SCANS=8423 50.01598 38472.960938 51.023991 58588.953125 52.02734 29572.234375 63.023739 39016.246094 65.039337 46909.503906 91.05471 481868.46875 92.551208 57011.207031 105.070297 44827.882812 115.054451 2333986.5 116.062576 63589.847656 117.03801 83204.890625 117.052673 450340.875 117.070061 70948936.0 117.083603 322629.71875 117.087433 421651.71875 117.092468 190028.984375 117.106613 65060.832031 118.073822 50593.25 120.081017 79208.117188 127.575607 40624.421875 134.498688 35596.738281 142.424332 36360.578125 175.086761 43672.226562 180.101486 166829.15625 189.102356 98137.78125 192.100876 38370.578125 200.070358 49438.125 207.431259 44153.773438 235.107773 68385.90625 247.106583 170610.671875 249.121841 38964.222656 260.091553 66207.210938 307.393982 39976.117188 406.787964 38463.148438 411.191803 272041.875 411.262787 338624.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016351451 PEPMASS=411.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC/C=C/c1ccccc1 INCHI=InChI=1S/C23H26N2O5/c1-30-23(29)20(15-18-11-6-3-7-12-18)25-22(28)19(16-21(26)27)24-14-8-13-17-9-4-2-5-10-17/h2-13,19-20,24H,14-16H2,1H3,(H,25,28)(H,26,27)/b13-8+ INCHIAUX=LDZUYFCKOFAUEU-MDWZMJQESA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351451 SCANS=8424 51.023941 99575.523438 53.760559 52536.0625 63.023769 71293.0625 64.777527 53907.449219 91.054802 741489.0625 92.547852 72732.0625 92.553322 167125.84375 93.260117 67858.6875 115.054489 3349407.5 116.062309 104415.867188 117.038383 115015.0 117.043419 119906.695312 117.05291 618393.625 117.070107 114481248.0 117.083504 453479.125 117.087639 855766.1875 117.097473 153061.421875 117.106308 111076.648438 117.68264 58246.808594 118.073402 1343674.0 120.081261 130284.773438 171.148911 329186.71875 180.102158 235949.859375 211.754776 59762.945312 235.108429 134590.953125 247.107971 228500.96875 260.091675 93216.328125 273.19812 72197.1875 275.212067 308160.78125 276.139404 142267.328125 277.154114 77126.617188 278.156769 193793.15625 349.789948 65097.0 411.191162 381939.28125 411.256653 364441.9375 411.302094 164365.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016351452 PEPMASS=343.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC/C=C/c1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H22N4O3/c23-17(22-16(18(24)25)11-15-12-20-13-21-15)8-10-19-9-4-7-14-5-2-1-3-6-14/h1-7,12-13,16,19H,8-11H2,(H,20,21)(H,22,23)(H,24,25)/b7-4+ INCHIAUX=CAGICJHNXASNEX-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351452 SCANS=8425 51.396252 57100.109375 58.076389 61983.65625 60.901661 61148.558594 63.687901 59248.027344 77.039574 74222.875 86.015297 334065.09375 91.054459 435248.25 92.554382 224575.484375 95.060944 84103.492188 110.06369 130719.859375 110.071564 4614240.0 115.054443 2052586.875 115.062157 144952.578125 117.037827 116812.929688 117.052803 544825.625 117.070084 82477656.0 117.083481 412000.90625 117.087502 502725.09375 117.097252 124890.765625 117.107437 89532.632812 121.484169 71858.710938 122.071518 85015.867188 129.497147 70816.226562 136.722885 79956.804688 141.492615 77789.734375 152.081757 1822819.625 152.093185 137272.5 156.07663 4708936.5 164.081772 642855.0 180.076569 1352205.625 181.108383 137352.953125 192.077316 192472.625 193.10968 73157.53125 198.072449 54128.742188 198.087143 3527332.0 206.117355 1613739.375 209.104919 143078.140625 210.087036 2935914.0 211.122498 129989.09375 225.098572 164679.859375 226.133636 1163967.625 227.113052 196135.0 228.444138 89161.078125 239.113281 282628.96875 272.138611 1581812.75 280.143799 156188.84375 282.161987 92138.335938 296.138824 244922.515625 297.171143 394830.5 325.164764 260959.671875 326.149261 3316658.25 343.175903 14472738.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351453 PEPMASS=365.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC/C=C/c1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H22N4O3/c23-17(22-16(18(24)25)11-15-12-20-13-21-15)8-10-19-9-4-7-14-5-2-1-3-6-14/h1-7,12-13,16,19H,8-11H2,(H,20,21)(H,22,23)(H,24,25)/b7-4+ INCHIAUX=CAGICJHNXASNEX-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351453 SCANS=8426 53.740021 14629.893555 70.008537 15065.277344 80.599358 15734.503906 83.010773 21061.398438 85.388542 16242.358398 85.766586 19901.144531 88.704033 16163.060547 91.287758 17248.462891 92.552353 93598.875 95.01075 29595.804688 110.071373 78104.703125 112.037308 120352.484375 115.054253 25566.572266 117.07003 685529.5625 129.874725 18143.279297 132.053177 307057.0 133.037338 180003.171875 140.464142 18393.414062 158.068634 25740.869141 160.034317 34865.367188 160.047958 1286152.5 160.057983 23820.478516 160.061722 26094.947266 174.063889 22940.404297 178.026108 26740.513672 178.058487 4568789.0 186.087967 32298.982422 203.089554 28317.099609 204.072906 23563.138672 210.089432 153328.828125 220.068878 536114.125 226.133209 225576.78125 228.099121 4717392.0 232.068893 1793202.875 248.115631 75764.367188 249.095825 187792.671875 276.110565 65546.0625 294.120361 31109.314453 303.157166 42902.988281 319.152252 71556.4375 321.167816 33525.253906 347.145355 40625.523438 348.128052 26423.511719 365.062256 58667.511719 365.157837 8999490.0 365.252228 73734.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016351454 PEPMASS=292.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N3O3/c16-15(21)18-11-5-9-13(14(19)20)17-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13,17H,5,9-11H2,(H,19,20)(H3,16,18,21)/b8-4+/t13-/m0/s1 INCHIAUX=COJGBOXBHUJEBT-GBVBUYCNSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351454 SCANS=8427 51.021961 2207.04126 51.023941 7585.082031 52.03154 2936.185303 52.069462 2186.753174 62.016151 3113.710693 63.02388 3889.210205 66.71595 2619.303223 70.065842 16018.811523 71.982971 2809.459473 82.299026 3006.222656 86.015152 3376.95874 91.054649 41518.914062 92.551781 10540.603516 113.071243 23363.707031 114.054916 18240.431641 115.046219 6139.942383 115.054451 149068.8125 115.086868 7375.703613 116.062172 5732.580078 116.070847 3686.686768 116.925911 3419.776123 117.033638 10209.021484 117.047691 20026.193359 117.05278 54057.960938 117.056473 52758.269531 117.070068 8664705.0 117.08358 38464.75 117.087486 56620.636719 117.092438 20312.027344 117.097191 12049.121094 117.102051 9610.226562 133.097229 5548.123047 134.096451 10907.760742 159.076279 84881.945312 163.259506 2796.497803 171.075485 15709.955078 176.103226 3849.161621 188.103714 5093.822266 249.159973 24675.810547 275.138245 100897.617188 292.164917 398897.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351455 PEPMASS=314.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H21N3O3/c16-15(21)18-11-5-9-13(14(19)20)17-10-4-8-12-6-2-1-3-7-12/h1-4,6-8,13,17H,5,9-11H2,(H,19,20)(H3,16,18,21)/b8-4+/t13-/m0/s1 INCHIAUX=COJGBOXBHUJEBT-GBVBUYCNSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351455 SCANS=8428 50.960751 12174.597656 51.71365 14892.356445 52.85738 13970.867188 62.1516 13488.124023 78.535744 26170.113281 79.231644 14467.224609 85.018661 24660.113281 86.015503 30181.554688 90.675262 15891.402344 91.05484 24545.277344 92.047501 233687.609375 92.55217 53246.742188 109.037498 54755.050781 109.073822 121080.960938 109.080139 16855.658203 110.045387 70380.070312 115.054428 97669.65625 116.062469 17563.738281 117.070007 3994183.75 119.910461 20184.201172 123.088699 21519.041016 124.061081 87595.078125 131.31662 15970.990234 135.052917 30317.164062 136.036728 621349.75 137.068466 19191.572266 138.052338 1350785.25 152.079041 151652.375 153.063248 1974996.625 153.076126 42190.808594 153.087296 60893.289062 155.078735 20056.638672 164.031769 43913.222656 166.094589 26850.199219 181.042374 31639.199219 181.057983 381949.125 186.067886 18954.056641 198.084503 451151.71875 210.083267 18213.917969 225.135956 44192.882812 227.151215 66423.539062 253.130356 327861.90625 254.114487 226582.546875 268.140411 50384.855469 269.124786 29219.623047 271.141174 1184560.5 296.136047 236507.890625 297.120392 1332390.0 314.146759 8207632.5 314.222198 59119.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016351456 PEPMASS=300.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C18H21NO3/c1-19(11-5-8-14-6-3-2-4-7-14)13-18(22)15-9-10-16(20)17(21)12-15/h2-10,12,18,20-22H,11,13H2,1H3/b8-5+ INCHIAUX=CHROCZCVWOWLSY-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351456 SCANS=8429 51.023849 113811.890625 52.402931 58227.953125 52.567719 59566.167969 64.484413 70768.976562 70.938889 71671.59375 76.520264 86185.601562 91.054688 1688824.0 92.550774 292376.21875 115.05439 2070513.125 116.062622 90013.085938 117.037613 166156.890625 117.043427 129211.445312 117.052788 706963.1875 117.070038 104292672.0 117.107178 112626.570312 117.459053 73477.960938 123.034866 122194.679688 123.044083 3674910.25 127.427292 83398.03125 129.06955 517682.34375 131.084915 99622.851562 134.096115 135549.859375 135.043991 150695.96875 136.111542 121198.640625 141.748199 74546.460938 143.049271 148423.28125 146.059784 535336.75 149.059235 140942.34375 158.095871 397511.21875 160.098053 93412.421875 160.100555 62118.734375 160.111771 3392849.5 160.125168 116857.617188 161.059784 369058.15625 164.070343 2047493.125 165.054962 105604.109375 166.075882 132540.953125 166.086029 7303612.0 166.100677 170140.5625 172.112305 110493.875 178.085983 226079.046875 180.06514 191901.96875 181.073059 2747737.5 182.081146 738691.875 183.078064 201115.796875 190.085724 181863.59375 191.094467 223657.90625 221.095657 178706.859375 239.106079 703702.375 251.10553 191623.640625 254.154175 553444.9375 278.160461 86361.71875 282.148315 17910516.0 300.158783 13155888.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351457 PEPMASS=300.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(C/C=C/c1ccccc1)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C18H21NO3/c1-19(11-5-8-14-6-3-2-4-7-14)13-18(22)15-9-10-16(20)17(21)12-15/h2-10,12,18,20-22H,11,13H2,1H3/b8-5+ INCHIAUX=CHROCZCVWOWLSY-VMPITWQZSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351457 SCANS=8430 69.983078 2510.724609 71.252747 2380.962891 74.766792 2461.279053 84.081161 7501.902832 91.054657 45390.914062 92.55114 5339.973633 100.896561 2416.858154 107.530296 2590.987061 110.071899 4634.308105 115.054497 37818.449219 117.052681 10659.319336 117.070007 1785073.875 117.083511 9484.396484 117.087379 10300.575195 118.072929 19177.183594 119.049454 16274.647461 119.077148 4649.297852 119.085617 8836.080078 121.064774 23180.130859 123.044113 90798.578125 123.050873 2490.724365 129.069839 11511.170898 134.096176 8360.730469 135.043839 4908.831055 136.075684 4544.015625 136.111969 45089.046875 146.059906 11494.393555 147.043701 30539.609375 150.091217 41131.070312 150.201904 2723.446533 151.074722 7006.781738 152.081924 3316.29834 156.076797 6671.883301 158.096039 5230.823242 160.111816 44832.601562 161.059616 3188.133789 162.12796 3808.371094 164.070267 67927.28125 164.10672 3093.697266 165.054352 49941.441406 166.075394 3077.456543 166.08609 102494.65625 166.100388 2699.219238 178.086136 7208.614258 180.064484 13550.134766 181.072998 248053.390625 181.089828 5890.42041 182.08107 18586.048828 190.08638 5958.589844 191.094162 3242.058105 210.162766 2891.690674 239.106476 13655.750977 251.102859 2734.06958 254.153427 155420.53125 264.13855 4167.693359 282.111664 17711.619141 282.148102 258613.59375 285.134186 13813.693359 292.986542 2935.27124 300.122192 45007.921875 300.1586 702657.3125 300.188019 21903.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016351458 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-11-13(18)8-9-14(15(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-7,13-14,17-18H,8-11,16H2,(H,19,20)/b7-4+/t13?,14-/m0/s1 INCHIAUX=RRKOCANSYWAJOY-OPKYBNAOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351458 SCANS=8431 51.02396 14419.630859 58.835449 11719.393555 63.019161 13010.407227 66.50032 10850.719727 71.982536 14925.353516 85.019081 15526.308594 86.015419 34570.949219 91.05481 67983.828125 92.548882 31334.625 115.054359 330648.28125 116.062363 18296.675781 117.037712 23255.308594 117.052834 135844.640625 117.070023 21798438.0 117.087624 146656.28125 117.096733 24174.480469 143.081711 85739.234375 144.066086 19740.0625 243.658096 14780.356445 261.159851 43542.441406 279.16983 2067475.5 279.235901 14846.270508 286.338379 14091.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016351459 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-11-13(18)8-9-14(15(19)20)17-10-4-7-12-5-2-1-3-6-12/h1-7,13-14,17-18H,8-11,16H2,(H,19,20)/b7-4+/t13?,14-/m0/s1 INCHIAUX=RRKOCANSYWAJOY-OPKYBNAOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351459 SCANS=8432 50.511829 3114.434082 54.346981 2474.673096 69.225281 3522.297119 75.287041 4603.792969 77.491508 3049.929932 91.05452 3840.651611 92.550919 7344.371094 115.054352 10023.416016 116.165878 3380.301514 117.069992 526224.8125 117.629471 3357.874268 118.07328 79982.085938 121.073593 11383.648438 122.057678 25376.820312 122.065109 3523.720947 124.937569 12884.236328 150.052368 84920.703125 153.099457 3986.94043 160.111877 14603.654297 161.610397 3498.290039 165.063293 43161.351562 166.047302 94570.226562 166.070663 42007.851562 167.078522 38807.921875 167.0905 5891.73584 168.062805 98307.539062 168.077316 4606.359863 171.264099 4192.011719 181.072769 13435.251953 182.077042 10882.951172 184.081665 39547.558594 185.089661 31490.035156 255.146957 22594.916016 257.161926 8913.982422 265.129852 4255.243164 266.114746 23998.378906 271.034698 3922.720703 283.141113 943360.0625 284.124878 53971.410156 301.080475 13983.444336 301.09375 9590.404297 301.151611 2352230.0 301.208832 10812.00293 301.222534 16624.705078 END IONS BEGIN IONS TITLE=CCMSLIB00016351460 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-14(15(19)20)9-8-13(18)11-17-10-4-7-12-5-2-1-3-6-12/h1-7,13-14,17-18H,8-11,16H2,(H,19,20)/b7-4+/t13?,14-/m0/s1 INCHIAUX=WSAXYXYPVCFHLL-OPKYBNAOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351460 SCANS=8433 51.02396 14419.630859 58.835449 11719.393555 63.019161 13010.407227 66.50032 10850.719727 71.982536 14925.353516 85.019081 15526.308594 86.015419 34570.949219 91.05481 67983.828125 92.548882 31334.625 115.054359 330648.28125 116.062363 18296.675781 117.037712 23255.308594 117.052834 135844.640625 117.070023 21798438.0 117.087624 146656.28125 117.096733 24174.480469 143.081711 85739.234375 144.066086 19740.0625 243.658096 14780.356445 261.159851 43542.441406 279.16983 2067475.5 279.235901 14846.270508 286.338379 14091.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016351461 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Trans-cinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c16-14(15(19)20)9-8-13(18)11-17-10-4-7-12-5-2-1-3-6-12/h1-7,13-14,17-18H,8-11,16H2,(H,19,20)/b7-4+/t13?,14-/m0/s1 INCHIAUX=WSAXYXYPVCFHLL-OPKYBNAOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351461 SCANS=8434 50.511829 3114.434082 54.346981 2474.673096 69.225281 3522.297119 75.287041 4603.792969 77.491508 3049.929932 91.05452 3840.651611 92.550919 7344.371094 115.054352 10023.416016 116.165878 3380.301514 117.069992 526224.8125 117.629471 3357.874268 118.07328 79982.085938 121.073593 11383.648438 122.057678 25376.820312 122.065109 3523.720947 124.937569 12884.236328 150.052368 84920.703125 153.099457 3986.94043 160.111877 14603.654297 161.610397 3498.290039 165.063293 43161.351562 166.047302 94570.226562 166.070663 42007.851562 167.078522 38807.921875 167.0905 5891.73584 168.062805 98307.539062 168.077316 4606.359863 171.264099 4192.011719 181.072769 13435.251953 182.077042 10882.951172 184.081665 39547.558594 185.089661 31490.035156 255.146957 22594.916016 257.161926 8913.982422 265.129852 4255.243164 266.114746 23998.378906 271.034698 3922.720703 283.141113 943360.0625 284.124878 53971.410156 301.080475 13983.444336 301.09375 9590.404297 301.151611 2352230.0 301.208832 10812.00293 301.222534 16624.705078 END IONS BEGIN IONS TITLE=CCMSLIB00016351462 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C16H24N2O/c1-15(19)18-14-7-3-6-12-17-13-8-11-16-9-4-2-5-10-16/h2,4-5,8-11,17H,3,6-7,12-14H2,1H3,(H,18,19)/b11-8+ INCHIAUX=RPKRWVJFQYVRHV-DHZHZOJOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351462 SCANS=8435 51.02393 841644.5 63.352821 504746.96875 84.081421 826373.5625 88.035316 563181.5 91.054657 3144833.25 92.551102 2138495.5 104.634392 530300.25 115.054489 10366560.0 117.04335 990845.8125 117.05249 3752974.25 117.070038 668624896.0 117.083519 3484787.5 117.087402 4358859.5 117.106621 882852.1875 117.343719 638864.6875 126.091331 5190287.5 239.47496 714792.6875 259.386169 573476.6875 261.195709 97502152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351463 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C16H24N2O/c1-15(19)18-14-7-3-6-12-17-13-8-11-16-9-4-2-5-10-16/h2,4-5,8-11,17H,3,6-7,12-14H2,1H3,(H,18,19)/b11-8+ INCHIAUX=RPKRWVJFQYVRHV-DHZHZOJOSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351463 SCANS=8436 51.024021 664503.125 59.997311 379478.21875 65.039238 592306.875 84.081299 1301802.75 90.381203 430081.71875 91.054527 3062650.25 92.548309 976056.5 92.553818 1036816.125 96.771217 431164.84375 110.634918 438738.25 112.335541 511976.1875 115.054367 12796816.0 116.062408 701873.5625 117.037773 1242438.875 117.052872 4947950.5 117.056442 4305341.5 117.070053 827391744.0 117.087624 5743975.5 117.092361 2182728.25 117.106972 1326323.125 126.091309 8209349.5 134.920639 367941.53125 145.133438 1160228.875 157.132645 944804.4375 163.474899 461176.4375 222.532669 482469.46875 223.993744 463477.0 261.19574 131719848.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351464 PEPMASS=264.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO4/c1-11(16)19-10-13(14(17)18)15-9-5-8-12-6-3-2-4-7-12/h2-8,13,15H,9-10H2,1H3,(H,17,18)/b8-5+/t13-/m0/s1 INCHIAUX=VOPHEFUTADYFEN-LJLILKBBSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351464 SCANS=8437 52.254639 8495.582031 54.914902 10287.334961 55.331242 10741.03418 56.876469 8806.111328 60.0452 44274.316406 66.052437 46690.902344 66.05574 16900.140625 67.667648 11535.177734 69.070663 46592.03125 70.074188 20163.417969 72.045143 176309.859375 73.048424 47904.574219 75.328743 11040.672852 84.081161 10785.790039 86.096977 708756.9375 87.094688 17639.345703 87.100243 336129.9375 91.054657 203154.609375 92.057907 111885.054688 92.062981 9909.500977 92.553482 30702.326172 95.815727 9912.240234 98.09687 34372.515625 104.249283 11100.785156 112.11203 11238.636719 115.046356 15484.920898 115.054382 217352.15625 115.062233 17948.916016 117.052773 51800.84375 117.070068 8464453.0 117.083488 40263.390625 117.087502 54095.359375 117.097397 14556.983398 118.073288 218730.296875 119.076698 143904.234375 119.085663 33078.351562 120.080101 69753.640625 120.089127 47228.691406 124.266602 9973.881836 126.091339 28839.791016 128.107025 1010089.5 129.110413 874404.5625 129.120422 22783.898438 135.463333 11092.303711 136.111786 138185.671875 136.531937 12015.532227 137.115479 196887.234375 144.102066 48475.308594 145.132843 14941.757812 148.97496 12758.060547 149.115982 18844.15625 156.664215 10820.708984 189.146774 22657.740234 202.105453 10515.03125 203.162918 29588.119141 204.174561 368135.84375 205.177887 2258084.5 221.202271 14541.741211 222.204803 57620.8125 246.221619 121228.585938 247.189987 17031.443359 264.075165 13141.164062 264.123962 28874.230469 264.138519 52176.53125 264.155701 144348.71875 264.167938 98169.390625 264.214722 22298664.0 264.261108 64378.167969 264.273834 146434.359375 264.290405 50677.851562 264.338959 23109.400391 279.866028 11302.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351465 PEPMASS=264.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C14H17NO4/c1-11(16)19-10-13(14(17)18)15-9-5-8-12-6-3-2-4-7-12/h2-8,13,15H,9-10H2,1H3,(H,17,18)/b8-5+/t13-/m0/s1 INCHIAUX=VOPHEFUTADYFEN-LJLILKBBSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351465 SCANS=8438 55.289211 1701.207642 82.95713 1924.124756 85.764374 2176.744873 86.097023 2296.140869 87.099953 2539.130859 91.054649 15776.359375 92.549637 6844.860352 115.054466 53657.640625 117.037918 4208.270508 117.052628 14294.452148 117.070084 2295701.5 117.083511 12429.275391 117.087517 14826.388672 117.091812 3834.093018 117.097107 5194.428711 117.106537 3888.372314 119.076027 3005.391357 125.668663 2591.764648 128.107162 7518.84668 129.11084 6102.457031 133.064484 3053.013428 178.111862 2616.574707 204.175323 5074.005371 205.177887 19089.972656 246.221054 2342.606445 264.215851 199393.125 END IONS BEGIN IONS TITLE=CCMSLIB00016351466 PEPMASS=266.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C19H23N/c1-19(2,16-18-12-7-4-8-13-18)20-15-9-14-17-10-5-3-6-11-17/h3-14,20H,15-16H2,1-2H3/b14-9+ INCHIAUX=VIKIXMZTFMZVID-NTEUORMPSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351466 SCANS=8439 50.21294 1595.981201 55.511021 1658.965332 91.054749 16613.291016 92.54924 3498.38623 92.554543 2958.429688 97.424438 2323.599365 106.037453 2627.115967 111.348083 1900.643188 115.054459 16443.830078 117.05307 5905.579102 117.070084 1021355.5 118.073479 7299.604492 119.076279 2368.72998 119.085091 2357.530029 130.086288 6911.421387 131.049316 15165.31543 133.101166 8323.060547 148.075577 4480.177246 148.112076 7927.255371 149.472443 2165.304932 162.127747 2269.513672 166.377747 2241.253662 266.154236 36258.351562 266.190399 79061.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016351467 PEPMASS=254.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNC/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H19NO/c19-17(16-11-5-2-6-12-16)14-18-13-7-10-15-8-3-1-4-9-15/h1-12,17-19H,13-14H2/b10-7+ INCHIAUX=KGVMWXOXZIZYGK-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351467 SCANS=8440 73.557373 20712.267578 91.054626 197743.0625 92.552292 170352.328125 115.054382 544400.375 115.16465 21873.521484 117.052551 166459.125 117.07003 27902554.0 117.087448 172998.828125 118.065422 41328.335938 120.081009 128427.203125 120.148178 23085.138672 136.075165 43867.796875 139.980377 23795.367188 197.357544 24445.214844 199.245728 26670.191406 236.14241 167567.359375 254.153198 445816.71875 254.190567 59628.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016351468 PEPMASS=254.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNC/C=C/c1ccccc1)c1ccccc1 INCHI=InChI=1S/C17H19NO/c19-17(16-11-5-2-6-12-16)14-18-13-7-10-15-8-3-1-4-9-15/h1-12,17-19H,13-14H2/b10-7+ INCHIAUX=KGVMWXOXZIZYGK-JXMROGBWSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351468 SCANS=8441 50.016079 85205.882812 51.023899 155417.15625 53.543598 43009.90625 63.023762 78666.601562 65.039337 90108.382812 77.03923 84530.164062 91.05471 7907560.0 92.552467 318624.9375 105.070053 151447.109375 115.054413 3239680.25 116.062378 123858.3125 117.033096 236389.96875 117.047882 347080.4375 117.052559 1132084.125 117.056389 1002731.8125 117.070053 175679136.0 117.083557 853235.125 117.087334 1027678.25 117.092484 431479.21875 117.09729 232844.859375 117.10215 274229.875 117.110703 86944.390625 118.065407 170321.5 118.072968 770480.625 119.076897 354199.4375 119.085518 4481832.5 119.094353 151834.546875 120.080933 802455.9375 129.069519 91254.492188 132.080673 118081.203125 134.07663 109029.25 136.075684 208198.484375 136.111877 1622642.5 144.080795 140467.578125 162.127655 183491.375 189.651566 71137.164062 209.312576 64313.242188 227.666672 70005.851562 236.142685 1056717.0 254.127441 88947.179688 254.133804 63154.4375 254.154144 2213441.0 254.190338 12926180.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351469 PEPMASS=258.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H16NO4P/c13-17(14,15)16-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10H2,(H2,13,14,15)/b7-4+ INCHIAUX=CFVWGASHNZVYST-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351469 SCANS=8442 51.023739 31759.220703 60.324841 23421.958984 65.039223 31686.216797 68.029602 30161.759766 71.982559 34449.320312 86.015778 74275.742188 91.05455 170642.984375 92.548607 56726.46875 92.554764 68915.75 94.968697 26981.111328 106.620033 29654.279297 115.046333 46229.546875 115.054398 845559.0 115.062202 66609.71875 117.052696 261053.328125 117.056412 217231.921875 117.07 44919128.0 117.087601 310903.75 117.102333 50942.828125 130.903107 33483.613281 133.529053 30209.988281 142.025909 73652.46875 154.025635 55640.695312 160.111404 178389.421875 199.620163 33022.800781 258.088379 741842.6875 276.746918 34007.542969 END IONS BEGIN IONS TITLE=CCMSLIB00016351470 PEPMASS=280.07 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC/C=C/c1ccccc1 INCHI=InChI=1S/C11H16NO4P/c13-17(14,15)16-10-9-12-8-4-7-11-5-2-1-3-6-11/h1-7,12H,8-10H2,(H2,13,14,15)/b7-4+ INCHIAUX=CFVWGASHNZVYST-QPJJXVBHSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351470 SCANS=8443 60.406181 18294.859375 66.193787 19231.976562 74.06517 21558.443359 77.007568 27333.820312 78.376907 20676.451172 83.876213 21054.853516 86.015213 76734.03125 91.054764 29462.142578 92.549026 51729.921875 92.554764 53637.148438 115.054428 86571.625 117.069969 6990807.0 117.087097 37677.328125 118.073273 322576.1875 120.948067 112104.609375 120.951736 92584.367188 120.966141 15041712.0 120.984261 110749.125 124.70018 22571.181641 138.867035 22439.640625 138.976578 265591.28125 160.111771 1708608.375 160.125473 43114.207031 160.131683 35349.695312 161.992081 48659.660156 164.008087 95941.445312 182.077805 28360.634766 182.093842 951581.1875 182.106079 26786.929688 200.104385 37542.878906 207.12413 24715.994141 219.877228 22789.042969 237.028366 91968.234375 280.070374 2397659.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351471 PEPMASS=302.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC/C=C/c1ccccc1 INCHI=InChI=1S/C12H16NO6P/c14-12(15)11(9-19-20(16,17)18)13-8-4-7-10-5-2-1-3-6-10/h1-7,11,13H,8-9H2,(H,14,15)(H2,16,17,18)/b7-4+/t11-/m0/s1 INCHIAUX=ITMBWBNOVJHYOZ-ZPMKCOPCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:2656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351471 SCANS=8444 50.655022 9209.953125 51.02388 15062.396484 52.82238 9586.648438 65.039429 12992.263672 70.165199 10694.332031 70.851593 9966.473633 76.488121 10837.144531 77.456589 12789.679688 80.966927 11888.604492 88.040077 26422.685547 91.054413 117703.429688 92.547798 21089.208984 92.55426 39163.589844 94.996002 12505.242188 99.127403 13739.78125 109.517723 11217.429688 115.054382 438787.65625 117.052467 129212.640625 117.070053 18141084.0 117.083527 91894.039062 117.08728 93802.1875 117.092529 48632.707031 117.106773 25652.462891 137.05986 95243.304688 137.069183 17793.681641 180.101578 114256.101562 284.163879 358805.96875 297.071655 14002.217773 302.078491 48685.59375 302.176758 42440.1875 310.582611 13211.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016351472 PEPMASS=324.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC/C=C/c1ccccc1 INCHI=InChI=1S/C12H16NO6P/c14-12(15)11(9-19-20(16,17)18)13-8-4-7-10-5-2-1-3-6-10/h1-7,11,13H,8-9H2,(H,14,15)(H2,16,17,18)/b7-4+/t11-/m0/s1 INCHIAUX=ITMBWBNOVJHYOZ-ZPMKCOPCSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:2601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351472 SCANS=8445 52.003029 2007.246216 56.807419 1993.425781 56.975948 2054.728516 58.24757 2049.253418 58.622169 1668.222534 60.09977 1793.881592 66.724503 1757.419434 69.55867 1885.260986 91.055229 3172.223633 91.221962 2253.037109 92.549622 13060.151367 92.55603 5024.42627 102.054123 2355.940918 110.021561 4021.06665 115.054314 8420.330078 117.070084 446540.375 120.966263 303096.6875 138.976364 9274.625 152.037582 5112.084961 161.99295 2460.592773 171.07608 8697.799805 182.077667 2699.842529 182.093948 64024.601562 188.102783 4199.344238 198.08783 9352.987305 200.104126 18208.119141 206.292816 2614.159668 207.997849 40438.832031 226.083527 296125.1875 226.103943 3721.314209 237.027237 3217.420898 244.093567 4048.100586 255.169022 3316.635986 324.026428 3884.260742 324.060486 56763.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016351473 PEPMASS=316.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC/C=C/c1ccccc1)C(=O)O INCHI=InChI=1S/C13H18NO6P/c1-10(20-21(17,18)19)12(13(15)16)14-9-5-8-11-6-3-2-4-7-11/h2-8,10,12,14H,9H2,1H3,(H,15,16)(H2,17,18,19)/b8-5+/t10-,12+/m1/s1 INCHIAUX=DCFOXXILQRSRTQ-IRYYLHQFSA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:2425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351473 SCANS=8446 50.01609 38246.011719 51.023861 121509.851562 54.107849 42710.878906 60.51046 39034.019531 63.023849 57016.984375 77.039398 56291.753906 85.048592 54580.144531 91.054764 596690.25 92.550301 173833.59375 92.555779 71892.929688 98.609497 64582.59375 102.05542 398097.15625 114.05497 106292.15625 115.046242 115954.757812 115.054489 2946655.0 115.062912 50050.335938 116.062469 119016.03125 117.033081 152731.96875 117.038254 51275.941406 117.052788 786300.75 117.070084 121536448.0 117.083473 564210.8125 117.087502 736075.1875 117.092484 303638.09375 117.102333 174902.9375 131.896194 55181.914062 180.100647 74971.023438 200.031631 65520.074219 212.030182 63047.890625 218.117081 499405.46875 274.738617 65446.933594 307.375824 56342.660156 316.094879 388716.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016351474 PEPMASS=378.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Trans-cinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC/C=C/c1ccccc1 INCHI=InChI=1S/C18H20NO6P/c20-18(21)17(19-12-4-7-14-5-2-1-3-6-14)13-15-8-10-16(11-9-15)25-26(22,23)24/h1-11,17,19H,12-13H2,(H,20,21)(H2,22,23,24)/b7-4+/t17-/m0/s1 INCHIAUX=FMRDUOGGKFNVMG-PFWMLDTASA-N PUBMED=Trans_cinnamaldehyde_Amine_batch3_P3_A1.mzML:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351474 SCANS=8447 58.143608 1968.967041 92.552544 3836.073975 115.054497 11532.02832 117.070068 412020.21875 118.073647 4396.237793 124.465363 2226.111328 145.167984 2499.47168 165.583252 2392.015869 271.381805 2587.170898 280.206116 5254.824219 290.200531 2796.283203 290.231049 3200.447998 336.12561 2754.178467 378.182983 3086.354492 END IONS BEGIN IONS TITLE=CCMSLIB00016351475 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-13-17-14(16(20)21)11-10-12-15(18)19/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=SLHIZKSLNKWQEH-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351475 SCANS=8448 55.018879 22823.914062 56.050671 24531.703125 57.068359 29640.052734 57.070751 158267.234375 64.05558 32351.591797 68.22599 14702.296875 70.065887 44927.53125 71.049728 17907.703125 71.086258 84990.4375 71.601913 12120.470703 75.556419 48780.625 75.649643 11790.999023 84.081329 253518.265625 85.101624 175604.515625 85.934868 13216.275391 92.552788 16432.009766 98.06041 2072711.875 99.044296 146268.3125 100.075958 32274.458984 102.055321 36634.703125 105.070236 85527.648438 112.075897 1580728.75 116.070709 444277.28125 130.086166 149313.46875 134.096313 246895.953125 144.041702 23094.384766 144.065369 3036859.5 145.049088 96861.78125 158.190277 210109.1875 162.075562 233708.671875 170.18956 23556.763672 184.205643 50995.351562 194.191452 24535.982422 196.20578 1021940.625 210.221725 36524.664062 214.216202 34163.078125 224.200516 35390.386719 225.240662 32387.707031 228.195847 49002.421875 238.216095 1041741.9375 240.195114 32009.234375 242.21106 446314.78125 256.120483 22705.041016 256.171173 103633.054688 256.181885 84761.265625 256.226593 14221613.0 256.271088 72487.84375 256.282745 100313.539062 256.298645 39814.664062 260.222382 51311.75 266.211487 39602.40625 284.168732 48315.117188 284.221436 3097857.5 284.27478 75802.289062 302.098358 30445.65625 302.160309 128391.28125 302.17572 136530.609375 302.232025 24187370.0 302.288422 244257.40625 302.303741 103620.484375 304.782379 22813.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016351476 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-13-17-14(16(20)21)11-10-12-15(18)19/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=SLHIZKSLNKWQEH-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351476 SCANS=8449 51.715672 42779.351562 55.018829 102924.539062 56.050758 56126.253906 57.07074 416839.28125 64.055809 62626.230469 70.065804 138749.859375 71.049828 64885.972656 71.086121 367728.75 75.556534 169597.046875 75.560577 49113.964844 84.081329 603055.8125 85.101784 367687.34375 92.551804 97166.171875 98.06041 5440644.5 99.04425 348863.125 105.022873 60536.777344 112.07589 4181089.0 112.087372 74208.53125 116.070763 1190113.75 119.940033 44508.769531 130.08606 394510.40625 144.065384 8042842.0 145.049179 193791.0625 158.190186 561325.125 162.075775 554911.4375 184.206131 99142.460938 196.187439 97645.234375 196.205688 2495340.5 197.319443 55587.898438 210.222275 74556.578125 222.560242 56997.769531 238.196457 65514.296875 238.21608 2959300.25 240.19696 73375.523438 256.15509 76649.765625 256.170959 256089.953125 256.181824 195654.90625 256.226593 36936200.0 256.270874 175445.375 256.282745 282674.4375 282.417511 63769.039062 284.221405 8196180.5 302.231964 61013048.0 302.303955 383261.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351477 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-13-17-14(16(20)21)11-10-12-15(18)19/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=SLHIZKSLNKWQEH-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:4598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351477 SCANS=8450 51.162189 1736.472168 60.530029 1637.037476 62.87339 1860.937012 64.405022 2129.413086 67.054733 4913.818848 73.852547 1830.500732 79.054764 2047.116089 81.070229 4495.799805 85.064842 2996.375977 85.453453 2027.813599 88.075951 2765.267822 92.550438 9774.729492 95.049232 2641.486572 95.085564 5979.589355 97.064827 2705.114258 98.059959 5714.263672 99.044006 2889.610596 105.069527 3502.401611 107.085449 3671.570557 109.101044 5561.64502 112.075691 3196.755859 113.059441 6792.437012 116.070953 2013.46106 117.069641 2867.137939 119.085472 2613.941162 121.064903 29481.972656 121.100754 2665.902588 122.166748 1962.162354 123.080254 2683.255615 123.117447 2052.291992 128.146851 1952.459351 131.069473 8137.851562 134.096313 2559.289307 135.116333 3758.740479 136.111221 2244.299805 137.132446 2490.270264 144.064667 9330.232422 147.116135 3101.349121 149.131302 2285.947266 157.133026 3302.22583 167.069672 6248.327148 182.630463 1946.656616 196.205917 2290.229492 203.178329 4812.740723 207.13858 2363.163086 221.188446 8016.436035 239.19957 6734.17334 240.231689 4250.348145 241.235077 16566.636719 242.211319 20406.591797 249.185287 18486.390625 256.226685 43010.941406 260.22229 3635.006836 267.194946 42023.929688 284.220306 9584.756836 285.208374 6637.133789 302.141968 10839.305664 302.185516 6214.152832 302.230682 110267.648438 302.306915 28233.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016351478 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(16-17)22-2/h11-12,16,20-21H,3-10,13-15H2,1-2H3 INCHIAUX=IQFDNFLKDDRNST-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351478 SCANS=8451 52.269939 67187.140625 54.449669 60975.210938 57.070789 83148.585938 59.654591 59091.40625 64.781013 68764.6875 64.924202 67819.554688 65.039551 135249.46875 71.511787 65204.460938 77.063309 125975.664062 79.055344 75372.0 81.692871 83184.875 91.049103 191638.90625 91.05468 3164104.25 92.548523 267702.0625 92.55513 280171.53125 95.049599 2155538.25 103.168869 82215.203125 107.049622 96961.070312 119.036713 126766.054688 119.049248 7302804.5 119.056053 93078.945312 123.080109 559994.5625 128.179565 96025.890625 136.051788 1031459.6875 137.059464 1307508.375 139.074844 112532.695312 151.035477 182991.375 151.049774 862887.125 151.055145 488527.78125 151.075195 117535680.0 151.095383 755063.25 151.100433 811488.5 151.107681 273972.78125 158.190247 1850334.375 170.190048 2978850.0 172.20607 253869.3125 184.205658 302683.53125 308.184326 416075.96875 308.257751 53278724.0 308.316833 288296.40625 308.33136 391162.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016351479 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(16-17)22-2/h11-12,16,20-21H,3-10,13-15H2,1-2H3 INCHIAUX=IQFDNFLKDDRNST-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351479 SCANS=8452 57.0709 56035.707031 63.02354 66438.476562 64.754646 56064.019531 65.039413 64934.023438 65.809723 67160.578125 65.813293 62961.808594 66.086098 53236.132812 69.636833 56650.703125 73.0382 70196.382812 74.269096 57191.09375 77.063072 113455.398438 89.402 93653.125 91.054657 2275794.0 92.549187 114191.296875 92.555183 120289.625 95.049553 1357167.125 99.793198 69774.796875 110.691383 59786.96875 112.777023 73566.320312 119.049217 5308794.5 119.061897 106294.820312 123.080566 445733.09375 132.052536 116397.789062 136.051666 631317.9375 137.059494 679876.3125 139.074738 98568.023438 145.133469 92655.9375 146.136978 60696.742188 151.049896 639841.5 151.055283 383740.125 151.075195 85724688.0 151.095428 489378.09375 151.100555 544975.5 151.107635 210796.671875 151.122238 106699.328125 158.190231 1356733.375 170.190018 1959218.625 172.204605 83884.046875 184.205429 119433.023438 187.144104 228139.40625 292.821838 70708.742188 308.162903 111359.085938 308.184357 320801.46875 308.198792 237042.65625 308.257721 40311720.0 308.316956 163845.546875 308.331696 281825.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016351480 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(16-17)22-2/h11-12,16,20-21H,3-10,13-15H2,1-2H3 INCHIAUX=IQFDNFLKDDRNST-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351480 SCANS=8453 54.286388 24522.941406 63.27475 25529.867188 77.063057 67288.617188 79.054932 41070.511719 91.05468 1243880.625 92.553307 171993.0625 95.049561 849841.5 119.049263 2754177.5 119.056023 42890.414062 121.508698 28879.892578 123.08046 192230.796875 136.051605 432701.90625 137.059479 331437.65625 139.074966 86851.265625 142.58168 37285.261719 151.035233 56741.507812 151.042679 111431.945312 151.049667 381084.9375 151.055115 196251.375 151.075211 49245304.0 151.095367 329867.40625 151.100372 325274.3125 151.108093 126881.640625 151.121994 60541.503906 158.190216 831817.9375 170.190048 1270088.5 308.183899 203187.859375 308.198822 160165.3125 308.257782 27312182.0 308.316528 167844.71875 308.331207 183389.8125 308.353119 61807.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016351481 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C19H33NO2/c1-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(16-17)22-2/h11-12,16,20-21H,3-10,13-15H2,1-2H3 INCHIAUX=IQFDNFLKDDRNST-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351481 SCANS=8454 60.912609 4699.976074 62.065639 4734.226562 75.325653 4948.108398 91.054604 38218.375 92.553612 16261.264648 92.720428 5461.321777 95.049438 29057.205078 119.049057 80806.195312 123.080353 11986.90918 136.050934 11364.81543 137.059769 23422.34375 151.07515 3431349.25 151.100266 27359.949219 158.190338 64540.691406 170.190002 100498.5 308.14563 10797.985352 308.257599 775953.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351482 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-9-14-20-17-12-10-16(11-13-17)19(24)21-15-18(22)23/h10-13,20H,2-9,14-15H2,1H3,(H,21,24)(H,22,23) INCHIAUX=FMYCRALTTZMXGS-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351482 SCANS=8455 50.931801 39268.578125 51.749489 39304.757812 57.070869 254878.71875 60.723499 45082.945312 65.048882 223785.59375 69.879936 39272.3125 71.086166 141593.65625 73.686272 41448.949219 75.516083 51542.929688 79.79924 49500.835938 82.525482 46989.972656 85.101624 174742.28125 92.553703 65290.363281 94.065483 288663.78125 105.058289 84199.289062 106.065727 156977.59375 107.320084 50966.554688 120.044472 8136672.0 159.549347 53946.113281 195.07608 1538608.5 222.369888 55432.984375 234.220718 247622.671875 246.221619 78976.804688 260.111176 120028.578125 260.127319 248962.171875 260.14328 786422.8125 260.154999 678033.125 260.20047 101077280.0 260.246307 429363.65625 260.257996 599327.25 260.274567 236131.1875 335.232269 7362187.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351483 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C19H30N2O3/c1-2-3-4-5-6-7-8-9-14-20-17-12-10-16(11-13-17)19(24)21-15-18(22)23/h10-13,20H,2-9,14-15H2,1H3,(H,21,24)(H,22,23) INCHIAUX=FMYCRALTTZMXGS-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351483 SCANS=8456 50.71677 2906.62207 51.15926 3574.818359 51.678322 3451.472412 56.287449 3336.65332 57.070591 11343.603516 60.602692 3980.041992 65.048683 17180.185547 71.086121 9473.492188 76.319138 4200.955078 85.101707 8577.772461 86.993217 3662.174561 92.050049 7146.884766 92.550369 22358.019531 94.065277 12611.332031 105.052658 4237.770996 105.058662 10417.724609 106.065361 12723.865234 119.039124 3933.687988 120.044472 342769.875 120.051567 5602.157715 134.059525 4857.922363 150.126816 6297.009277 195.076462 59736.484375 260.127655 16090.720703 260.143494 51788.722656 260.155273 51401.285156 260.200531 7374003.5 260.245697 23520.035156 260.258118 48238.449219 260.274719 18351.410156 260.307434 8994.691406 290.737335 5364.755371 335.199158 8079.868164 335.232208 355376.0 344.905701 5237.828613 END IONS BEGIN IONS TITLE=CCMSLIB00016351484 PEPMASS=361.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C21H32N2O3/c1-2-3-4-5-6-7-8-9-12-22-20(21(25)26)13-16-15-23-19-11-10-17(24)14-18(16)19/h10-11,14-15,20,22-24H,2-9,12-13H2,1H3,(H,25,26)/t20-/m0/s1 INCHIAUX=ZQZQRTCJODMHSE-FQEVSTJZSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351484 SCANS=8457 51.015591 32858.691406 51.940022 14747.28125 57.07077 37425.523438 60.045071 82013.742188 60.558369 15036.667969 62.493111 16345.581055 65.96405 18953.216797 67.511093 19171.318359 71.086189 40985.65625 85.101601 57796.914062 88.039818 1140601.625 88.045258 47564.730469 92.550087 25613.902344 103.055031 22925.148438 120.080963 52509.238281 131.050186 20387.371094 132.08078 37573.785156 133.052429 43701.386719 134.059921 395896.53125 142.065109 21893.730469 146.060455 55434.511719 148.051056 84022.625 148.055801 64951.644531 148.0755 12474930.0 148.099945 98482.765625 158.059937 151380.5 158.190216 240026.8125 159.067886 47033.84375 160.039246 47109.6875 160.075531 1086997.875 162.054718 4684986.0 176.071213 21314.761719 186.054749 404943.65625 204.025314 86580.90625 204.065277 13158518.0 214.157715 24173.066406 214.179794 2116382.75 221.735168 20240.931641 232.229355 20930.357422 236.83139 18212.144531 276.233032 22782.714844 315.242859 378600.25 317.825867 21366.589844 344.220062 81884.757812 361.247803 4537564.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351485 PEPMASS=361.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C21H32N2O3/c1-2-3-4-5-6-7-8-9-12-22-20(21(25)26)13-16-15-23-19-11-10-17(24)14-18(16)19/h10-11,14-15,20,22-24H,2-9,12-13H2,1H3,(H,25,26)/t20-/m0/s1 INCHIAUX=ZQZQRTCJODMHSE-FQEVSTJZSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351485 SCANS=8458 51.910702 2126.106689 57.07066 3852.654053 60.044979 8144.57373 71.086151 3608.168457 74.0243 3383.13623 77.039391 2773.213623 83.350517 2073.602051 85.101807 5703.110352 87.391037 2621.392334 88.039871 121359.117188 92.551353 5664.819336 103.054489 3091.255371 120.080528 3825.038086 122.555367 2866.059082 132.080887 3646.807129 133.052429 5482.154297 134.05983 40839.160156 145.133072 4904.140137 146.059891 7139.464844 148.075516 1293996.125 158.059784 17762.121094 158.19046 23050.351562 159.068344 5909.611328 160.039474 6116.48291 160.07547 110282.929688 162.040604 6292.487793 162.054733 503923.46875 186.05481 41763.964844 204.065323 1426753.625 214.179825 225841.5 223.314407 3484.259766 239.811371 2744.117676 297.120697 2914.794922 303.263763 12563.799805 315.138428 3119.126221 315.209717 3088.294678 315.243164 43489.378906 343.277069 5117.820801 344.214355 18028.902344 361.247803 455017.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351486 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(18)19/h17H,2-15H2,1H3,(H,18,19) INCHIAUX=PINHLQWLHDZEDZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351486 SCANS=8459 55.055771 4025.248291 57.07074 23733.355469 58.89978 3220.577148 60.160881 3452.98999 68.063217 10137.063477 69.067261 4721.347656 69.070618 64663.03125 71.086037 15927.549805 73.065521 10523.006836 79.054764 6272.969727 85.101486 18529.699219 92.549026 10596.949219 92.554977 7635.26416 96.080994 14531.386719 97.064949 26310.033203 98.922157 4333.218262 110.528099 3811.392334 114.083527 8984.22168 114.09156 274211.9375 114.098267 4438.927246 115.075661 29901.941406 128.10704 12884.037109 132.101791 27440.59375 133.880371 4908.44043 150.024765 4006.822998 156.174667 14738.529297 158.19014 90132.15625 193.101181 7821.950195 226.252258 10857.337891 228.19635 5399.026855 236.236023 16763.675781 254.24736 364786.53125 272.144409 6424.102051 272.196167 28423.935547 272.210205 23610.730469 272.257874 4972876.5 272.319214 32010.382812 272.390625 6430.608398 END IONS BEGIN IONS TITLE=CCMSLIB00016351487 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-11-14-17-15-12-9-10-13-16(18)19/h17H,2-15H2,1H3,(H,18,19) INCHIAUX=PINHLQWLHDZEDZ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351487 SCANS=8460 52.99781 15023.604492 53.621311 17240.652344 55.053299 31249.082031 55.055592 34203.652344 57.068291 25629.5 57.070759 266677.1875 67.055237 22678.378906 68.063232 159345.140625 69.06678 29394.449219 69.070587 988378.0 69.074532 23757.226562 71.086243 249282.8125 73.065521 178182.6875 79.054916 125656.835938 85.101677 303308.75 86.096916 24842.396484 92.549553 54084.324219 96.08107 197576.046875 97.065193 444408.6875 110.096863 28199.107422 114.091507 4364549.0 115.075523 459589.03125 117.904228 18286.429688 118.92482 88531.101562 120.081108 28979.185547 128.106827 151553.8125 132.101837 474092.15625 132.355637 24332.580078 144.10257 23837.322266 150.172562 20943.160156 156.174591 200215.703125 158.190094 1269988.625 158.203491 32435.306641 170.190643 28383.378906 172.97113 27397.474609 174.987579 86598.3125 192.998154 100756.875 193.101837 136303.515625 226.215744 100291.070312 226.251984 222918.921875 236.237152 248106.53125 254.247345 5387848.5 272.129333 36875.242188 272.143707 45487.917969 272.19574 438106.9375 272.257843 70961480.0 272.306458 329491.78125 272.31958 447277.75 272.337769 159858.625 272.354187 108953.632812 272.371704 55826.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016351488 PEPMASS=329.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-3-4-5-6-7-8-9-11-14-19-15-12-10-13-17(18(22)23)20-16(2)21/h17,19H,3-15H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=NRSKRZZKBLZKNG-KRWDZBQOSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351488 SCANS=8461 53.795311 73995.132812 56.050529 88411.078125 56.063499 78385.492188 60.04525 140671.25 60.2621 65672.921875 61.37635 73889.070312 66.242767 80599.414062 68.717201 81660.382812 82.317833 280144.125 82.974777 84422.328125 84.081329 17478248.0 85.065376 539378.25 85.101593 181314.65625 86.097054 846237.5 92.552773 199130.984375 98.096848 369238.6875 102.091667 267292.4375 105.663696 92872.632812 112.075928 190968.484375 113.059624 121876.992188 126.091362 2815926.25 126.100754 111985.921875 126.298798 80197.84375 128.107086 466071.0 129.102173 837462.8125 130.086182 10769062.0 136.406708 91476.976562 143.118546 122499.757812 147.112488 151073.0625 154.085922 375552.65625 158.190048 1927466.5 170.189651 230055.359375 172.096603 1703876.75 189.12233 124717.1875 196.735733 89999.367188 200.201721 120845.257812 210.221756 883137.4375 224.191452 133635.578125 224.236877 22283872.0 226.25235 1689181.125 226.273834 118256.195312 234.219009 85485.742188 241.263229 478608.90625 242.247269 3753334.5 251.247253 518022.28125 252.230789 652577.9375 269.25827 11292198.0 270.239777 433047.40625 285.288879 896221.5 287.268646 10691012.0 293.258057 832769.3125 311.268921 458134.625 311.299957 105692.546875 329.128082 123774.507812 329.197357 984204.75 329.21402 517990.6875 329.279144 135351712.0 329.344086 888934.6875 329.360199 960741.0625 329.384399 375138.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351489 PEPMASS=329.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-3-4-5-6-7-8-9-11-14-19-15-12-10-13-17(18(22)23)20-16(2)21/h17,19H,3-15H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=NRSKRZZKBLZKNG-KRWDZBQOSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351489 SCANS=8462 52.635361 132874.40625 53.44574 107710.203125 54.50124 97408.789062 55.065689 97653.945312 60.04504 213410.71875 71.086372 144335.953125 76.508087 107011.960938 82.31823 201074.453125 84.081337 15660728.0 84.085823 234448.765625 85.06517 495963.625 85.101486 197234.453125 86.096901 610020.8125 92.549232 428825.9375 98.096619 412915.3125 102.091583 321260.875 109.921219 116012.65625 112.075813 194826.34375 120.620537 142252.21875 126.091263 2641913.25 128.106934 489540.46875 129.102081 784620.5 130.086197 9511450.0 130.094467 170489.984375 147.11235 136828.9375 150.919373 122007.789062 154.085968 403456.3125 158.190155 1753152.25 170.190048 194846.296875 172.096802 1203543.5 189.123337 152526.859375 210.221649 965420.9375 224.236893 20145396.0 226.252518 1618049.375 241.263168 394981.34375 242.247253 3885522.75 251.247513 344220.1875 252.231613 601975.3125 269.258331 9879931.0 270.241974 398242.84375 285.290253 766249.1875 287.268646 9367119.0 293.257721 684099.6875 311.269104 395588.84375 324.294189 121509.09375 329.197479 774898.1875 329.214355 513494.03125 329.279144 116869568.0 329.344177 728782.375 329.360535 860178.25 329.383453 265302.125 END IONS BEGIN IONS TITLE=CCMSLIB00016351490 PEPMASS=276.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C19H33N/c1-3-4-5-6-7-8-9-13-16-20-18(2)17-19-14-11-10-12-15-19/h10-12,14-15,18,20H,3-9,13,16-17H2,1-2H3 INCHIAUX=RMRRCHMCVTWIOJ-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351490 SCANS=8463 56.303589 10879.607422 57.070709 38141.84375 65.039597 10802.621094 68.159019 11551.765625 69.065872 20904.958984 71.086166 33245.648438 85.101967 56485.714844 85.106232 10501.742188 91.054733 4083843.25 92.548882 58171.421875 92.555328 32094.523438 105.070213 33421.722656 117.82946 10826.543945 119.08567 2528486.5 119.103401 16037.435547 132.080673 12075.225586 153.210098 12252.446289 158.190186 1009401.0 173.912079 14224.574219 184.205719 118930.289062 258.220856 15426.441406 276.268158 10180664.0 276.330994 69659.007812 289.88327 13561.68457 END IONS BEGIN IONS TITLE=CCMSLIB00016351491 PEPMASS=381.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H36N4O3/c1-3-4-5-6-7-8-9-10-12-21-13-11-19(25)23-18(20(26)27)14-17-15-22-16-24(17)2/h15-16,18,21H,3-14H2,1-2H3,(H,23,25)(H,26,27)/t18-/m0/s1 INCHIAUX=OWKDQBDNCGZRSQ-SFHVURJKSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351491 SCANS=8464 53.024891 21316.873047 55.383301 15680.357422 56.233898 19102.460938 62.31448 17215.677734 68.835182 24007.580078 78.013763 21972.111328 78.920982 20410.863281 83.060921 44585.554688 92.553864 71280.4375 95.061028 60640.042969 95.319656 32743.501953 96.068604 249050.796875 97.076187 54465.976562 100.086678 20065.296875 101.371223 19920.138672 107.060333 31610.052734 109.076263 3779468.0 110.071587 275946.8125 112.039223 28481.759766 123.091476 22844.146484 124.086891 528755.3125 125.070961 59915.195312 126.102623 664818.75 135.055359 32422.685547 150.102371 398567.90625 151.086517 56114.492188 152.081589 481203.1875 153.065628 1287431.625 164.081665 84065.804688 166.097183 367284.875 168.112885 2703402.25 170.092117 4008366.5 170.174576 31926.064453 170.190079 1624414.75 170.20517 49020.054688 172.416489 21934.191406 178.097198 23919.025391 180.07666 163687.25 180.096756 23776.388672 180.112823 668443.0 180.125137 16868.71875 184.205566 166702.703125 194.092209 1117601.125 194.110107 52433.976562 198.22142 57468.746094 206.092102 79314.53125 212.061295 61909.015625 212.102615 12566547.0 224.1026 4284600.0 224.236938 225142.34375 229.227127 78129.828125 230.21109 212053.3125 255.242645 25012.298828 319.284393 84234.710938 337.295319 153368.359375 361.128204 23626.988281 363.274719 23616.738281 381.285156 17609338.0 381.38504 120610.773438 381.417694 76387.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016351492 PEPMASS=381.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H36N4O3/c1-3-4-5-6-7-8-9-10-12-21-13-11-19(25)23-18(20(26)27)14-17-15-22-16-24(17)2/h15-16,18,21H,3-14H2,1-2H3,(H,23,25)(H,26,27)/t18-/m0/s1 INCHIAUX=OWKDQBDNCGZRSQ-SFHVURJKSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351492 SCANS=8465 52.782928 14947.348633 53.02459 16489.148438 62.199551 15104.323242 77.992821 17163.582031 78.554199 15382.217773 83.060738 28138.392578 92.549026 75432.15625 92.555313 46207.15625 95.061371 29479.390625 95.319298 28807.707031 96.068573 128311.96875 97.076202 42634.527344 109.076286 1920177.375 109.082474 27644.417969 109.084084 41278.3125 110.071571 46055.992188 124.086723 244178.765625 126.102539 380615.4375 150.102448 188752.65625 151.086517 19570.736328 152.081772 58536.769531 153.065704 574721.875 166.097366 169036.515625 166.927246 20147.335938 167.484116 18185.082031 168.112885 1580578.125 170.092163 1844847.375 170.190033 784178.625 180.112808 305294.0625 184.205231 92115.234375 187.610001 19501.330078 194.092178 606020.5 198.087265 32315.126953 198.221832 34451.496094 206.091675 56248.4375 212.102631 6974785.5 214.302963 19105.494141 224.102631 2161253.5 229.2267 40231.320312 230.210724 135112.328125 319.285187 57995.972656 337.295319 118864.0625 368.225128 22645.539062 381.183167 74421.6875 381.207336 55018.214844 381.285309 10942370.0 381.385986 71461.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016351493 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-3-4-5-6-7-8-9-13-16-25-20(18-22(27)28)23(29)26-21(24(30)31-2)17-19-14-11-10-12-15-19/h10-12,14-15,20-21,25H,3-9,13,16-18H2,1-2H3,(H,26,29)(H,27,28) INCHIAUX=MFCFGGPLZVPRLG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351493 SCANS=8466 53.24913 72843.890625 53.267872 70438.828125 57.04792 83328.398438 57.070801 565654.8125 71.086243 1139244.25 84.044907 1053563.5 85.096786 120706.515625 85.101723 1852853.625 88.039848 1248147.5 89.093712 73194.4375 91.054764 808365.6875 92.553543 309801.15625 93.249237 77384.351562 99.116997 269777.84375 102.048393 163765.0 102.055313 4020447.75 102.061821 60519.324219 120.080887 5935034.0 121.065086 186497.65625 126.651192 97897.617188 130.06485 164459.015625 131.048737 201134.921875 141.163452 394171.09375 158.190033 326293.375 163.075134 483320.96875 168.174347 1221423.625 175.086166 333545.0 178.085968 216687.890625 180.101639 9843091.0 181.152039 91487.570312 184.20578 3087729.25 186.184235 236863.171875 189.101364 251385.734375 192.101898 394329.4375 196.169373 347613.5625 198.184692 106457.210938 200.071045 457152.28125 210.185013 1199178.0 218.080902 175829.0625 228.148102 373694.875 228.195526 68191768.0 228.232071 331093.0625 228.242569 402437.625 249.123535 444027.46875 249.147034 97831.59375 260.236542 101090.273438 274.952148 100573.195312 287.247284 807844.6875 306.242035 386327.21875 315.242493 11134163.0 324.253418 194679.9375 329.258087 314981.96875 347.268372 116029.929688 357.254333 136438.8125 375.263458 13771165.0 389.278961 179157.890625 403.257416 106243.648438 417.272675 683366.3125 435.161926 153395.84375 435.284729 21032418.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351494 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-3-4-5-6-7-8-9-13-16-25-20(18-22(27)28)23(29)26-21(24(30)31-2)17-19-14-11-10-12-15-19/h10-12,14-15,20-21,25H,3-9,13,16-18H2,1-2H3,(H,26,29)(H,27,28) INCHIAUX=MFCFGGPLZVPRLG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351494 SCANS=8467 54.64378 201272.96875 57.04789 477746.96875 57.070721 2005224.375 70.029694 255078.046875 71.086273 3683682.25 83.320297 200189.90625 84.044952 3408161.0 85.101753 4983771.5 88.03981 4131151.0 91.054626 2566055.25 92.547813 269261.25 92.553169 685483.5 99.117043 832992.1875 102.048393 457675.4375 102.055283 13320286.0 102.134163 208115.109375 108.818939 221906.46875 120.080887 20088016.0 120.088173 294393.40625 120.093513 326560.84375 121.065033 590359.875 130.065033 342374.4375 131.048889 844981.1875 132.080734 474926.375 141.163681 1411789.875 158.19046 1066268.0 163.074524 1752876.625 168.174362 3575014.5 168.187286 360025.78125 175.086029 740847.625 177.627228 201686.453125 178.085892 948312.25 180.101608 32376054.0 184.205704 11346512.0 186.185654 730536.4375 189.102036 808439.4375 190.08638 504272.3125 192.101913 1229807.0 196.168976 788244.625 200.070892 1448190.875 210.185013 3986821.25 218.080215 660168.875 228.067154 321653.28125 228.122421 371784.71875 228.147949 1418878.625 228.19548 226029648.0 228.231979 1231353.125 228.242935 1329769.375 235.108459 315407.65625 249.123917 1556767.75 249.146576 284056.0625 251.429062 218238.125 260.09201 620649.8125 287.247467 3161272.75 315.242493 35359284.0 329.257782 1011147.1875 347.26889 356392.90625 357.252838 603527.5625 375.263428 44442600.0 376.218628 238165.625 389.281189 443188.3125 417.27417 2213605.0 435.284668 68935312.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351495 PEPMASS=435.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-3-4-5-6-7-8-9-13-16-25-20(18-22(27)28)23(29)26-21(24(30)31-2)17-19-14-11-10-12-15-19/h10-12,14-15,20-21,25H,3-9,13,16-18H2,1-2H3,(H,26,29)(H,27,28) INCHIAUX=MFCFGGPLZVPRLG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:4605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351495 SCANS=8468 54.50882 2177.167236 59.056271 2186.463379 65.951851 2264.280029 95.10585 2342.907227 107.312607 2163.996582 120.080757 8943.901367 137.323746 2477.485596 180.101501 27900.785156 184.2061 8468.015625 194.123978 2371.7146 196.170654 2655.604492 196.813492 2798.291748 228.195511 156305.6875 315.243073 11856.307617 375.263611 66784.25 417.27417 5556.824219 435.224854 5643.984375 435.28479 154748.09375 435.403809 16588.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016351496 PEPMASS=435.286 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C24H38N2O5/c1-3-4-5-6-7-8-9-13-16-25-20(18-22(27)28)23(29)26-21(24(30)31-2)17-19-14-11-10-12-15-19/h10-12,14-15,20-21,25H,3-9,13,16-18H2,1-2H3,(H,26,29)(H,27,28) INCHIAUX=MFCFGGPLZVPRLG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:4366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351496 SCANS=8469 63.214241 1958.368774 64.14402 2267.906006 66.876823 2025.322388 71.086319 2401.67749 71.224777 2172.539062 84.163132 2477.327881 85.101753 4195.762207 88.039688 3333.584961 91.054611 4092.568359 92.550003 5286.368652 92.554733 2600.609375 102.05545 8842.295898 118.871384 2577.716309 120.080704 15837.881836 151.448257 2612.789551 169.308441 2369.753662 177.424164 2678.373291 180.1017 23969.423828 184.205841 8192.688477 228.195511 168809.078125 237.049286 2986.387451 287.246368 4659.052246 315.242157 26816.84375 354.920074 2850.800781 375.264008 37847.089844 404.333252 2704.304688 417.272949 2847.018799 435.284485 71069.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351497 PEPMASS=367.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C19H34N4O3/c1-2-3-4-5-6-7-8-9-11-20-12-10-18(24)23-17(19(25)26)13-16-14-21-15-22-16/h14-15,17,20H,2-13H2,1H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=JNNYNLHYYCUMCR-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351497 SCANS=8470 63.180359 37711.0 69.220612 44095.335938 80.308632 37720.613281 82.053169 56467.011719 83.06105 62603.140625 86.732368 39790.972656 92.549881 311913.34375 92.556183 90481.578125 95.060699 246006.0 106.477547 44844.738281 110.055603 74913.21875 110.071533 10902809.0 110.077164 221751.03125 134.071182 119999.898438 138.066086 200264.453125 146.071701 60011.792969 152.08168 6929716.0 156.076599 8968870.0 158.190552 112388.570312 164.081711 1272265.125 170.175247 88101.703125 170.190033 2511164.5 170.205154 66512.289062 180.076492 2991605.25 180.092743 79517.09375 192.076599 320984.78125 198.087128 10323316.0 210.087082 4219775.5 220.698929 41176.3125 230.211136 7091499.5 240.453812 42943.027344 240.697235 44905.992188 241.436569 50471.464844 262.231995 46291.429688 326.24765 62325.789062 328.675446 53428.703125 349.255157 49503.082031 349.502991 39278.3125 367.269775 11712466.0 367.304382 218734.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351498 PEPMASS=316.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C16H33N3O3/c1-2-3-4-5-6-7-8-9-12-18-14(15(20)21)11-10-13-19-16(17)22/h14,18H,2-13H2,1H3,(H,20,21)(H3,17,19,22)/t14-/m0/s1 INCHIAUX=RUMIVUKBFFUAFR-AWEZNQCLSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351498 SCANS=8471 57.06847 45946.78125 57.070862 158036.859375 58.825661 28628.511719 58.859409 30117.101562 59.296989 29661.392578 70.065842 4151757.5 70.069267 71276.789062 71.086197 236295.234375 74.294037 28574.908203 74.80687 74802.179688 84.081306 90079.25 85.101753 170417.984375 86.060547 65487.292969 87.273277 29713.78125 92.552368 66804.015625 98.060547 259402.59375 100.371559 37111.625 112.075699 32816.03125 113.071136 4060380.5 113.077042 72796.359375 114.055199 651470.1875 115.086891 351933.75 116.070801 783505.25 127.086487 346064.15625 133.096786 55945.039062 141.065552 88586.625 158.190125 4718785.0 158.203613 97917.789062 159.076157 1856625.0 210.221176 3021672.5 226.320206 40840.746094 227.247543 38344.546875 237.231598 117074.125 253.226944 12555381.0 255.242462 4157345.5 256.226593 5614650.0 270.243134 110239.085938 273.253082 1824190.125 299.141754 75431.171875 299.161926 218743.171875 299.175842 172654.234375 299.23233 32761402.0 299.288391 189735.984375 299.303192 246345.09375 301.972748 44787.523438 316.181274 70908.125 316.25882 13290462.0 316.335052 107559.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016351499 PEPMASS=316.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C16H33N3O3/c1-2-3-4-5-6-7-8-9-12-18-14(15(20)21)11-10-13-19-16(17)22/h14,18H,2-13H2,1H3,(H,20,21)(H3,17,19,22)/t14-/m0/s1 INCHIAUX=RUMIVUKBFFUAFR-AWEZNQCLSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351499 SCANS=8472 51.45929 2282.008789 53.574921 1968.84436 56.183842 1900.225708 57.070789 6810.790039 58.47731 2108.031738 63.377701 1907.268311 63.63723 1977.525269 66.319633 2123.296387 68.362579 2524.192139 70.065857 153428.796875 71.085991 4254.718262 71.33596 2305.124023 71.632317 2189.579834 74.248543 2424.232178 74.806908 3358.09082 76.641457 2294.378418 82.344254 2089.754395 82.453041 2490.275879 84.081337 3682.717285 85.101318 10243.345703 91.20742 2194.544434 92.550171 9930.683594 94.774223 2299.871826 98.060143 8007.93457 104.56572 3139.278564 107.014214 2472.59082 112.076134 3407.138184 113.063133 2541.537842 113.071159 150949.390625 113.079239 4079.046631 114.055199 21066.111328 115.086853 18540.861328 116.070862 35948.941406 120.080544 4356.49707 120.591766 2546.441895 127.086983 13312.572266 133.09729 3979.833496 141.064941 3026.47998 158.19014 221002.28125 158.200287 2760.257812 158.204071 3478.723145 159.063141 5227.330078 159.076233 89360.835938 160.956711 2868.079346 166.086227 19589.113281 167.089233 8902.607422 202.31546 2679.416748 210.22139 117145.976562 210.238602 1918.768066 210.242401 4448.666016 237.232697 4208.959961 253.227036 502989.6875 255.214203 3558.148926 255.242523 166856.90625 255.270004 6411.885254 256.226685 235587.796875 256.254608 3955.615234 270.213074 2530.245117 270.239471 12985.916016 273.253143 72596.765625 275.00293 15623.566406 275.998138 17653.160156 299.161713 9766.760742 299.175903 5955.750977 299.232391 1321571.125 316.25882 584680.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016351500 PEPMASS=324.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C19H33NO3/c1-3-4-5-6-7-8-9-10-13-20(2)15-19(23)16-11-12-17(21)18(22)14-16/h11-12,14,19,21-23H,3-10,13,15H2,1-2H3 INCHIAUX=WZNQIALKDRINRP-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351500 SCANS=8473 57.07082 257370.78125 59.382851 33470.347656 71.086159 133322.140625 76.558693 179496.0625 85.101677 131679.421875 88.85112 40293.0 91.054916 71013.875 92.5485 70289.304688 92.554443 90906.773438 97.363342 39774.550781 107.049377 132444.34375 119.048973 125106.382812 120.080879 196312.03125 123.044228 97715.523438 135.044006 448353.28125 137.059509 4823947.0 145.133377 136522.15625 147.043274 46622.472656 148.046722 66535.820312 148.075439 173150.4375 149.059357 86930.515625 151.062668 157694.59375 151.075058 1100059.25 158.190781 57439.59375 158.586411 37116.820312 159.19429 84266.210938 163.075653 52400.15625 165.055115 50697.519531 165.07811 359217.71875 166.057037 82975.1875 166.062546 62151.730469 166.086029 8154734.0 167.059235 68251.710938 170.190048 327084.15625 172.205566 177550.84375 180.101639 5479558.0 182.075684 66325.484375 182.189865 304505.34375 184.205551 122758.804688 187.14386 379438.34375 254.822556 42184.246094 272.07019 41285.292969 276.232849 125726.117188 277.234009 75667.390625 278.238098 652867.0625 306.168732 627769.625 306.185791 509219.78125 306.242065 86558184.0 306.300537 388012.75 306.315826 484061.25 306.396973 78753.9375 324.25238 12333556.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351501 PEPMASS=324.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C19H33NO3/c1-3-4-5-6-7-8-9-10-13-20(2)15-19(23)16-11-12-17(21)18(22)14-16/h11-12,14,19,21-23H,3-10,13,15H2,1-2H3 INCHIAUX=WZNQIALKDRINRP-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351501 SCANS=8474 51.183708 13774.419922 51.688591 13710.829102 57.07074 55742.949219 58.06591 22081.525391 60.323711 15832.789062 68.231583 18019.001953 71.086128 44625.6875 72.56179 13448.711914 76.558647 50245.347656 85.101997 30081.271484 91.054749 20922.607422 92.549347 32932.289062 92.555153 31755.066406 107.049454 80874.046875 119.049347 25805.472656 120.080719 36361.105469 122.1073 17721.263672 122.157982 15795.619141 123.044487 21757.433594 135.044022 146076.765625 137.059525 1455019.375 148.075745 72157.679688 149.060043 22757.845703 151.062469 45750.769531 151.075241 127468.3125 164.070618 29130.208984 165.078171 148887.15625 166.086075 2558741.5 170.189804 131402.734375 172.205276 61003.644531 180.101639 1736399.75 181.07312 46635.316406 182.077499 77647.546875 182.190536 98820.421875 183.078384 79118.046875 184.205521 45907.222656 291.218292 19671.304688 306.085205 20309.099609 306.147919 77427.15625 306.168701 177828.03125 306.185577 144268.765625 306.242096 25999988.0 306.300507 131350.015625 306.315582 155950.890625 306.379028 21260.083984 306.39505 19248.775391 324.252411 3409010.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351502 PEPMASS=303.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-2-3-4-5-6-7-8-9-12-18-15(16(20)21)11-10-14(19)13-17/h14-15,18-19H,2-13,17H2,1H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=JAVGQPUALCPVFA-LOACHALJSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351502 SCANS=8475 55.055069 63550.421875 56.050369 413011.9375 56.887249 9147.052734 57.07093 39667.859375 60.045292 20491.519531 60.363079 8788.883789 63.794868 9548.03125 67.055389 22515.806641 71.086273 56763.464844 72.081429 26713.132812 74.024307 18919.537109 75.814301 32835.066406 82.065712 1165689.0 82.069641 15041.280273 83.049789 60981.230469 84.081352 775019.8125 84.085381 14119.119141 85.064934 10139.035156 85.10173 73785.375 86.096909 49714.3125 88.03978 312420.78125 88.337387 10007.060547 92.551804 60654.796875 96.08094 33788.976562 98.096863 60285.488281 99.092293 12382.150391 100.058487 14476.370117 100.062531 26782.818359 100.076073 4983591.5 100.081047 86163.921875 100.086411 32238.308594 100.08976 39496.472656 101.060066 125576.382812 102.091568 19572.025391 109.983208 9886.84082 110.060371 33485.742188 111.04438 26274.0 112.076157 13005.8125 114.091614 79051.898438 128.070602 2270808.25 129.054382 37540.636719 131.350616 10890.970703 138.074677 10206.019531 142.086182 285998.03125 142.097321 17858.068359 144.065353 15803.964844 145.096146 12624.827148 146.081009 1398738.75 146.895889 11621.869141 152.088593 10909.879883 156.174683 11136.611328 158.162445 13637.501953 158.19017 1848506.25 164.306244 10811.117188 170.190384 29496.822266 184.205673 30322.964844 196.205795 324182.75 210.221146 197068.578125 214.179855 509474.53125 222.199768 17630.339844 222.221329 418609.65625 224.237045 452727.5 224.254242 12024.023438 238.216064 90632.117188 239.247726 905871.1875 239.792709 13363.963867 240.231781 1160578.125 242.249557 17289.363281 246.286438 12221.986328 250.216461 14787.135742 256.227356 51163.957031 257.230042 86484.84375 257.257416 384336.25 258.242493 68160.992188 267.24295 212635.78125 268.226685 6628726.0 268.286713 44106.152344 285.253174 1669421.75 286.145294 22249.318359 286.237152 2093669.5 303.170807 34413.007812 303.191162 96184.0625 303.263702 15642762.0 303.320557 97206.546875 303.335571 132225.234375 303.35556 37320.613281 303.37619 19452.224609 313.3013 13232.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016351503 PEPMASS=325.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-2-3-4-5-6-7-8-9-12-18-15(16(20)21)11-10-14(19)13-17/h14-15,18-19H,2-13,17H2,1H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=JAVGQPUALCPVFA-LOACHALJSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351503 SCANS=8476 52.322632 4697.803223 58.065701 5275.013184 65.621262 4503.13623 69.749924 4534.500488 79.518448 4865.90918 81.30986 8108.958984 86.675774 4839.982422 92.548851 10802.162109 92.554733 10496.367188 100.108177 4744.699219 109.075951 7565.869141 137.05896 8073.258789 145.133255 21975.326172 150.052399 251237.546875 150.062744 4897.935547 152.938568 4548.231445 166.070618 9087.522461 166.084518 7230.805664 167.089539 8317.321289 168.062851 124593.101562 170.092072 12630.488281 181.103714 6447.071777 184.205765 1576188.125 184.239532 12124.674805 212.102356 33125.042969 224.103195 12454.90332 261.228119 6354.291504 279.239685 52161.875 281.255432 11724.714844 282.150269 6976.251953 282.182465 277048.0625 282.213928 8265.199219 289.223755 35074.085938 290.208069 54463.117188 307.235016 1756625.375 308.219208 69715.34375 325.245911 3573557.75 325.275146 53667.992188 325.307587 23245.974609 325.325043 23916.695312 335.844727 5492.03418 END IONS BEGIN IONS TITLE=CCMSLIB00016351504 PEPMASS=303.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-2-3-4-5-6-7-8-9-12-18-13-14(19)10-11-15(17)16(20)21/h14-15,18-19H,2-13,17H2,1H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=GMVXSFBWFIMJID-LOACHALJSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351504 SCANS=8477 55.055069 63550.421875 56.050369 413011.9375 56.887249 9147.052734 57.07093 39667.859375 60.045292 20491.519531 60.363079 8788.883789 63.794868 9548.03125 67.055389 22515.806641 71.086273 56763.464844 72.081429 26713.132812 74.024307 18919.537109 75.814301 32835.066406 82.065712 1165689.0 82.069641 15041.280273 83.049789 60981.230469 84.081352 775019.8125 84.085381 14119.119141 85.064934 10139.035156 85.10173 73785.375 86.096909 49714.3125 88.03978 312420.78125 88.337387 10007.060547 92.551804 60654.796875 96.08094 33788.976562 98.096863 60285.488281 99.092293 12382.150391 100.058487 14476.370117 100.062531 26782.818359 100.076073 4983591.5 100.081047 86163.921875 100.086411 32238.308594 100.08976 39496.472656 101.060066 125576.382812 102.091568 19572.025391 109.983208 9886.84082 110.060371 33485.742188 111.04438 26274.0 112.076157 13005.8125 114.091614 79051.898438 128.070602 2270808.25 129.054382 37540.636719 131.350616 10890.970703 138.074677 10206.019531 142.086182 285998.03125 142.097321 17858.068359 144.065353 15803.964844 145.096146 12624.827148 146.081009 1398738.75 146.895889 11621.869141 152.088593 10909.879883 156.174683 11136.611328 158.162445 13637.501953 158.19017 1848506.25 164.306244 10811.117188 170.190384 29496.822266 184.205673 30322.964844 196.205795 324182.75 210.221146 197068.578125 214.179855 509474.53125 222.199768 17630.339844 222.221329 418609.65625 224.237045 452727.5 224.254242 12024.023438 238.216064 90632.117188 239.247726 905871.1875 239.792709 13363.963867 240.231781 1160578.125 242.249557 17289.363281 246.286438 12221.986328 250.216461 14787.135742 256.227356 51163.957031 257.230042 86484.84375 257.257416 384336.25 258.242493 68160.992188 267.24295 212635.78125 268.226685 6628726.0 268.286713 44106.152344 285.253174 1669421.75 286.145294 22249.318359 286.237152 2093669.5 303.170807 34413.007812 303.191162 96184.0625 303.263702 15642762.0 303.320557 97206.546875 303.335571 132225.234375 303.35556 37320.613281 303.37619 19452.224609 313.3013 13232.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016351505 PEPMASS=325.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N2O3/c1-2-3-4-5-6-7-8-9-12-18-13-14(19)10-11-15(17)16(20)21/h14-15,18-19H,2-13,17H2,1H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=GMVXSFBWFIMJID-LOACHALJSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351505 SCANS=8478 52.322632 4697.803223 58.065701 5275.013184 65.621262 4503.13623 69.749924 4534.500488 79.518448 4865.90918 81.30986 8108.958984 86.675774 4839.982422 92.548851 10802.162109 92.554733 10496.367188 100.108177 4744.699219 109.075951 7565.869141 137.05896 8073.258789 145.133255 21975.326172 150.052399 251237.546875 150.062744 4897.935547 152.938568 4548.231445 166.070618 9087.522461 166.084518 7230.805664 167.089539 8317.321289 168.062851 124593.101562 170.092072 12630.488281 181.103714 6447.071777 184.205765 1576188.125 184.239532 12124.674805 212.102356 33125.042969 224.103195 12454.90332 261.228119 6354.291504 279.239685 52161.875 281.255432 11724.714844 282.150269 6976.251953 282.182465 277048.0625 282.213928 8265.199219 289.223755 35074.085938 290.208069 54463.117188 307.235016 1756625.375 308.219208 69715.34375 325.245911 3573557.75 325.275146 53667.992188 325.307587 23245.974609 325.325043 23916.695312 335.844727 5492.03418 END IONS BEGIN IONS TITLE=CCMSLIB00016351506 PEPMASS=285.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C17H36N2O/c1-3-4-5-6-7-8-9-11-14-18-15-12-10-13-16-19-17(2)20/h18H,3-16H2,1-2H3,(H,19,20) INCHIAUX=SWBPMJSMTZDNAO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351506 SCANS=8479 57.07103 141010.609375 60.04509 317110.34375 65.365547 105057.703125 66.622299 112413.25 69.070618 371702.84375 71.320793 444821.125 71.573196 106353.4375 72.04142 127538.007812 72.04512 1734746.0 72.751892 143829.484375 82.433792 131318.421875 86.096977 8135525.0 86.844948 123453.679688 92.07328 144164.546875 92.549873 941110.625 112.111816 133767.59375 112.236992 133550.359375 128.10701 13580382.0 128.11528 164464.75 132.541992 139963.21875 145.133804 946452.0625 158.190231 1748883.0 170.190704 419277.8125 210.220306 165946.78125 211.06987 156172.359375 224.236938 507609.8125 226.252548 21344436.0 226.299973 228795.640625 243.277847 175236.734375 285.223907 1143925.5 285.237915 1023714.5 285.289551 201066752.0 285.356171 1366884.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351507 PEPMASS=285.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C17H36N2O/c1-3-4-5-6-7-8-9-11-14-18-15-12-10-13-16-19-17(2)20/h18H,3-16H2,1-2H3,(H,19,20) INCHIAUX=SWBPMJSMTZDNAO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351507 SCANS=8480 51.26667 47906.988281 57.06868 49360.589844 57.071129 52235.355469 60.045052 111132.414062 69.070351 194843.375 71.320641 172383.8125 71.324379 65682.296875 72.041992 49708.03125 72.045143 611326.9375 77.570686 43752.136719 85.101852 47458.832031 86.096947 2794630.5 92.553108 162290.46875 98.680687 42398.449219 107.912811 43292.855469 108.28064 39524.089844 112.112167 74074.375 119.592949 45416.175781 128.106964 5163914.5 128.115067 67099.21875 128.120956 73291.414062 128.132843 54270.910156 129.467087 49017.011719 131.898331 48417.273438 145.133209 273537.4375 150.938461 46738.933594 158.190277 606437.8125 170.189743 208093.4375 184.888031 57971.953125 213.874222 55009.488281 224.236435 159895.53125 226.252502 7481573.0 243.278687 84563.023438 268.264771 60457.632812 285.223907 516974.0 285.237335 388113.34375 285.28949 73395552.0 285.356232 503836.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351508 PEPMASS=285.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C17H36N2O/c1-3-4-5-6-7-8-9-11-14-18-15-12-10-13-16-19-17(2)20/h18H,3-16H2,1-2H3,(H,19,20) INCHIAUX=SWBPMJSMTZDNAO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:4592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351508 SCANS=8481 61.737679 1848.400024 64.484009 2047.634277 69.070648 3591.516357 69.466316 1973.745483 72.044937 3756.29248 81.070374 3998.625977 82.585854 1947.318604 83.085648 1917.135498 85.065514 2471.376953 86.096977 22915.238281 92.547577 4636.01416 92.553558 8951.054688 93.07016 2546.46167 95.08596 7101.583008 97.065369 2164.18042 97.101631 2009.784302 107.085747 3215.914307 109.101189 8665.042969 111.080856 2393.359863 113.060417 1964.439331 121.101173 4830.844727 123.080467 4224.575684 123.116852 3223.759766 125.096291 2675.38623 128.107025 32093.265625 135.116714 3456.380615 139.979919 2440.731689 145.133743 3452.572998 147.117004 3164.162842 149.132263 3594.796387 153.089691 2889.827148 158.190536 5968.377441 167.389465 2153.385498 169.636139 2156.164551 174.365921 1961.573486 203.179291 2705.346924 212.317032 2038.458496 221.18988 5945.215332 225.126205 2588.193115 225.18544 2914.306885 226.252518 57395.789062 231.17424 2860.364014 239.199158 5342.299316 240.231873 3470.596436 249.184052 15486.914062 266.761017 2557.528809 267.172516 2209.246582 267.196228 16293.84668 285.185303 2989.978027 285.223053 6661.774902 285.289551 560907.6875 285.327393 5591.885254 285.339996 7526.712402 END IONS BEGIN IONS TITLE=CCMSLIB00016351509 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-11-16-14(15(18)19)12-20-13(2)17/h14,16H,3-12H2,1-2H3,(H,18,19)/t14-/m0/s1 INCHIAUX=FLKIKVKFSBBWRA-AWEZNQCLSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351509 SCANS=8482 55.55722 65203.347656 56.050339 1935108.125 57.048012 148375.3125 57.070721 982191.6875 58.065979 110772.914062 60.045269 129603.90625 69.070557 93444.835938 70.029617 161283.375 70.065849 3012955.5 70.102509 65730.898438 70.361122 63309.828125 71.086243 808615.0625 72.052811 80548.867188 74.060478 265093.5 80.647469 66640.742188 83.085938 138601.71875 84.044968 470878.0 85.101723 933529.25 87.044601 93969.84375 88.03981 4186270.5 88.045303 167200.21875 92.554352 223078.84375 96.668533 70610.75 98.096672 100723.3125 102.055313 1182749.75 103.039124 173265.21875 106.05027 650291.3125 116.070793 345372.65625 130.04982 173273.71875 131.023651 159390.0 131.033829 5881511.5 139.843674 69139.453125 148.060333 191475.484375 154.032898 81704.125 154.158936 91873.710938 156.173798 385883.65625 158.190186 674395.1875 170.962769 80883.0625 182.190094 5508384.5 182.206696 186223.421875 194.690811 81369.492188 194.712494 75470.976562 200.200592 8129341.5 210.185471 649427.75 228.148712 392829.03125 228.19548 65552324.0 242.210968 6614421.5 246.205963 11220420.0 270.206024 507207.40625 275.882507 90795.320312 288.216339 40687424.0 288.297241 771995.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351510 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-10-11-16-14(15(18)19)12-20-13(2)17/h14,16H,3-12H2,1-2H3,(H,18,19)/t14-/m0/s1 INCHIAUX=FLKIKVKFSBBWRA-AWEZNQCLSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351510 SCANS=8483 56.047562 11173.825195 56.05035 281194.4375 56.537331 3767.204102 57.047932 20912.970703 57.068249 7289.43457 57.070702 117014.375 58.065941 16095.311523 60.045151 31926.621094 62.803009 4222.220703 69.070557 12631.079102 70.029549 15955.576172 70.060204 6055.157227 70.065857 445435.84375 71.082481 10369.063477 71.086227 137895.5 71.090134 8099.139648 72.053123 9675.585938 72.089569 4863.788086 74.060677 43249.238281 83.08609 19547.517578 84.04496 83598.867188 84.081573 10550.722656 85.1017 168247.6875 85.993347 5227.893555 87.044594 11119.364258 88.039833 721315.5 92.551392 14566.831055 95.085938 9117.19043 97.101471 19061.791016 98.096741 18797.173828 102.055313 177551.03125 102.060387 3663.467529 102.127892 25880.833984 103.039597 27063.486328 106.050194 102565.757812 112.112579 6999.246094 116.070877 39900.230469 121.064957 11044.685547 126.091393 6412.837402 130.049789 21371.546875 131.033829 917032.875 144.102036 9163.37793 148.060333 32273.800781 156.174255 50541.824219 158.190247 90115.507812 166.565369 5079.03125 168.174652 11412.97168 182.190125 860835.0 184.205338 9164.222656 200.200623 1274700.5 210.185074 102962.9375 228.10907 9009.064453 228.148041 54705.480469 228.158005 43487.792969 228.195557 9589022.0 228.232025 56613.6875 228.242661 67960.46875 228.256332 25296.488281 242.211014 897705.6875 246.206009 1623835.25 252.232513 13159.208984 270.205719 69015.140625 270.241974 52526.976562 288.149384 39211.691406 288.16272 21663.802734 288.216461 5893141.0 288.247009 172415.109375 288.270844 26829.853516 288.282867 41192.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016351511 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-12-15-19-16-18(20)17-13-10-9-11-14-17/h9-11,13-14,18-20H,2-8,12,15-16H2,1H3 INCHIAUX=JNUNUMZEQFUFAM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351511 SCANS=8484 52.360889 111116.679688 57.070728 1066316.875 65.058022 400564.1875 71.086227 635644.875 74.093773 129510.359375 85.101646 804123.3125 91.805153 111312.421875 92.550453 386223.8125 93.070229 239254.921875 103.054283 624264.5 105.070137 4699038.5 110.394897 113987.617188 117.069656 310789.65625 120.080887 26804956.0 121.95784 147420.71875 125.34269 123645.90625 134.096313 17092906.0 202.796051 111062.640625 260.114807 175658.28125 260.163757 421371.6875 260.17981 1401318.875 260.191162 1145446.625 260.236877 181803872.0 260.282745 893304.25 260.294342 1299985.5 260.343353 217634.328125 278.247345 34131744.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351512 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-12-15-19-16-18(20)17-13-10-9-11-14-17/h9-11,13-14,18-20H,2-8,12,15-16H2,1H3 INCHIAUX=JNUNUMZEQFUFAM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351512 SCANS=8485 57.068409 62311.742188 57.070782 435713.875 60.742828 39580.601562 65.05793 210321.421875 66.417007 36627.734375 68.727501 39654.148438 68.78212 39735.855469 70.149887 37426.027344 70.235817 38763.691406 71.086189 312591.9375 85.1017 313269.53125 91.032547 42207.195312 91.054733 111943.1875 92.550392 146915.8125 93.070198 113853.28125 94.957191 44063.832031 98.895897 44605.375 99.860977 48995.117188 103.054237 279432.875 105.07016 2556221.0 117.069923 153950.46875 118.066383 53635.058594 119.073021 51491.925781 120.080887 13679435.0 120.098511 83552.1875 134.096329 8983242.0 156.174622 52627.035156 159.371262 43392.503906 260.131409 77233.0 260.147522 97982.804688 260.1633 256487.03125 260.17981 682576.875 260.191223 569785.5 260.236877 89977776.0 260.282684 442660.65625 260.294464 646825.0625 260.310577 164663.453125 260.327026 116662.414062 278.247345 16121878.0 278.27182 448258.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016351513 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-12-15-19-16-18(20)17-13-10-9-11-14-17/h9-11,13-14,18-20H,2-8,12,15-16H2,1H3 INCHIAUX=JNUNUMZEQFUFAM-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351513 SCANS=8486 57.070751 1020583.5 58.585869 120425.414062 59.14481 96361.640625 60.522709 105966.148438 65.057983 401271.53125 71.086327 439663.21875 72.32164 115497.539062 84.352997 121368.390625 85.101807 542385.1875 92.547058 211689.71875 92.553322 802952.9375 93.070374 220910.125 103.054932 455211.1875 105.07019 4588893.0 117.070213 381609.21875 120.080872 24952658.0 127.768051 120143.59375 134.096313 15964696.0 260.148346 232080.78125 260.163452 403927.53125 260.180054 1290489.75 260.191437 1325945.125 260.236847 176688480.0 260.282959 657545.25 260.294617 1320650.0 276.158691 148468.765625 278.247253 32332650.0 286.780823 135310.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016351514 PEPMASS=282.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C12H28NO4P/c1-2-3-4-5-6-7-8-9-10-13-11-12-17-18(14,15)16/h13H,2-12H2,1H3,(H2,14,15,16) INCHIAUX=OYEQHYPSXMTACN-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351514 SCANS=8487 57.070671 30893.080078 58.063419 3909.237305 58.065979 28181.771484 58.46978 4821.289551 58.809021 3695.874512 60.99155 3889.182373 71.086311 13291.095703 75.887833 4391.390137 85.101677 13842.227539 92.551308 34675.570312 102.159409 4936.369141 111.668442 4513.541504 120.904877 4532.217773 128.36084 4797.256836 138.05278 12407.4375 153.063812 11169.080078 155.429703 5054.431641 184.142624 6463.063477 184.161621 16868.039062 184.171753 41215.007812 184.179153 36209.472656 184.205811 7110023.5 184.232895 40976.738281 184.240082 47645.667969 184.249924 17532.041016 196.569275 5385.093262 201.703293 5181.488281 222.724136 5241.389648 265.152344 14683.788086 282.18222 1074931.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351515 PEPMASS=304.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_decanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C12H28NO4P/c1-2-3-4-5-6-7-8-9-10-13-11-12-17-18(14,15)16/h13H,2-12H2,1H3,(H2,14,15,16) INCHIAUX=OYEQHYPSXMTACN-UHFFFAOYSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351515 SCANS=8488 55.05513 44022.777344 56.050362 49853.878906 56.058411 14686.457031 57.053612 9528.691406 57.07077 17163.283203 61.776939 7417.904297 70.065773 9717.711914 71.086159 16255.508789 74.024269 59850.957031 75.027641 12415.441406 76.065392 16621.378906 82.065742 685383.875 82.069717 7968.286133 83.049767 20016.240234 83.063179 18829.150391 83.069038 293296.875 84.08136 223343.265625 85.084541 84410.4375 85.101784 16231.455078 86.104958 15828.307617 88.03981 33618.941406 92.552742 24984.40625 98.09687 11317.72168 100.076103 676434.5 100.0811 11852.995117 101.060097 16773.191406 101.073402 17171.386719 101.079353 266386.625 105.483131 9259.924805 114.091293 8629.320312 120.957222 22123.400391 120.966217 761351.4375 120.975327 18896.740234 128.070633 2626588.5 129.074142 1426869.875 138.976624 19452.283203 142.086151 26048.865234 143.089691 13834.71582 146.0811 397085.125 146.092911 12843.022461 147.084595 215316.015625 158.180084 6977.33252 158.190109 277615.03125 159.193695 477703.0625 170.189835 19118.527344 171.193695 31852.257812 184.205841 665619.0 185.208588 12447.033203 196.205994 37557.066406 197.209167 132170.84375 201.899307 9302.397461 211.224487 24525.923828 214.181107 15025.300781 215.183319 47166.832031 222.220459 13136.285156 223.224777 74223.734375 224.237228 16408.013672 225.240448 183265.953125 239.21991 13095.992188 239.247055 14441.583008 240.230957 45099.972656 240.251358 175190.375 241.209335 18955.867188 241.235123 593469.0625 243.252151 16051.34375 251.219574 17508.285156 258.262848 61177.910156 259.245819 185933.15625 268.222931 19988.625 268.249756 58852.886719 269.230133 1010406.875 286.256683 1191835.875 287.240479 404478.8125 304.165527 99769.3125 304.195557 52960.253906 304.208527 37864.164062 304.266998 8772376.0 304.323975 36602.671875 304.339813 59030.898438 304.360321 24915.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016351516 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H28NO6P/c1-2-3-4-5-6-7-8-9-10-14-12(13(15)16)11-20-21(17,18)19/h12,14H,2-11H2,1H3,(H,15,16)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=DSUMZBYHAKDDSO-LBPRGKRZSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351516 SCANS=8489 51.97839 20415.363281 56.050331 853599.5 57.04771 93543.085938 57.070702 220822.359375 58.06583 36863.78125 65.026588 22268.576172 69.070557 36214.890625 70.029556 38803.199219 70.065826 1290527.0 71.083183 23003.464844 71.086273 292669.84375 74.06057 53109.621094 83.085861 40922.964844 84.044899 235853.03125 85.101753 371732.90625 88.039803 1460560.625 88.044472 20799.724609 92.550323 198003.421875 95.085892 44887.007812 97.101196 26699.525391 98.096603 50776.917969 99.47818 26842.429688 102.055267 433589.125 123.187622 24624.140625 129.907974 25795.513672 145.332718 25451.707031 156.174316 111596.757812 182.190109 2334115.75 200.515991 25525.876953 210.185196 287357.28125 228.122711 40391.0 228.148224 219354.5 228.195465 38868920.0 228.232117 200479.546875 228.242599 240215.875 280.166626 217442.015625 285.093567 37606.480469 326.171936 3147342.0 326.375824 40010.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016351517 PEPMASS=348.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H28NO6P/c1-2-3-4-5-6-7-8-9-10-14-12(13(15)16)11-20-21(17,18)19/h12,14H,2-11H2,1H3,(H,15,16)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=DSUMZBYHAKDDSO-LBPRGKRZSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351517 SCANS=8490 51.00639 5580.21875 59.552078 6128.895996 60.154659 5736.73291 69.060242 6622.174316 70.886917 6575.430176 79.638397 6279.14209 81.245438 8109.680176 85.101913 9621.62793 88.03994 10022.605469 90.977242 6938.779297 92.553963 23442.841797 110.511597 8433.538086 120.942848 9034.788086 120.966179 2988232.75 120.984337 22672.164062 138.976639 77558.625 161.991974 16605.140625 165.179581 6433.130371 174.071793 6617.531738 182.190018 16425.369141 184.205734 119059.617188 194.188309 21825.539062 206.187561 184630.625 222.182999 60909.65625 224.198029 268380.71875 228.195557 118911.773438 250.124313 23310.853516 250.177261 3872768.25 268.18692 12068.24707 285.092407 16559.882812 291.20163 12691.686523 303.251495 7486.542969 348.153656 331798.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016351518 PEPMASS=340.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H30NO6P/c1-3-4-5-6-7-8-9-10-11-15-13(14(16)17)12(2)21-22(18,19)20/h12-13,15H,3-11H2,1-2H3,(H,16,17)(H2,18,19,20)/t12-,13+/m1/s1 INCHIAUX=IRKPUDUGLVFCKH-OLZOCXBDSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1756 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351518 SCANS=8491 51.580639 1923.703491 56.050381 11769.186523 57.070629 14834.459961 60.55233 3750.92627 67.279984 1921.42981 69.070259 2577.861816 70.065842 5773.02002 71.086182 11280.461914 72.081528 4621.440918 72.927834 2219.490723 83.085983 2755.472656 85.101639 19044.839844 88.076271 3771.633301 92.552971 5222.628418 98.060303 6176.327148 102.055206 41776.152344 116.070732 46365.316406 146.131622 2557.528809 156.174866 3200.23877 157.257706 2388.488037 178.522766 2312.608643 178.667984 2738.822998 196.187531 5431.913086 196.205811 136437.921875 198.221466 6288.341797 224.182541 2028.754272 224.200409 108216.125 242.160202 10109.962891 242.210999 1455432.375 242.262878 9702.65625 312.431396 2713.059326 340.187531 55686.800781 340.323853 4079.799805 340.394135 18755.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016351519 PEPMASS=340.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H30NO6P/c1-3-4-5-6-7-8-9-10-11-15-13(14(16)17)12(2)21-22(18,19)20/h12-13,15H,3-11H2,1-2H3,(H,16,17)(H2,18,19,20)/t12-,13+/m1/s1 INCHIAUX=IRKPUDUGLVFCKH-OLZOCXBDSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351519 SCANS=8492 55.05526 5489.078613 55.365669 2429.725586 56.050362 53587.339844 56.37579 2690.925049 57.033981 2604.248535 57.070759 85459.585938 58.065781 10564.744141 60.551552 15299.320312 60.554482 5602.942871 69.070793 6921.514648 70.065842 39545.144531 71.082573 5440.16748 71.086243 85328.554688 72.081467 37603.742188 74.060516 4080.474854 75.993446 2738.980713 76.693138 2798.919922 83.086143 16181.666992 84.044853 11395.319336 84.081352 16409.666016 85.101753 131858.84375 87.044884 2928.899902 87.617668 2937.94043 88.039619 4107.637695 88.076202 37408.796875 92.552277 16505.759766 93.934334 2994.789551 95.085762 4263.528809 95.324913 2913.625244 97.101379 12708.095703 98.055267 4073.219727 98.060516 38490.007812 99.117126 7417.161133 102.048302 6692.686523 102.055298 228351.59375 112.112282 11454.407227 116.070793 276267.5 116.082603 5381.804199 119.816368 3285.580078 126.12748 12353.804688 141.16304 6530.376953 156.174896 17623.257812 168.173431 5360.961426 186.184784 8333.640625 196.205811 768907.25 198.221588 51612.160156 214.21669 24051.75 224.200516 559505.625 242.099411 6099.541992 242.144348 16228.060547 242.159576 42556.957031 242.169968 36853.933594 242.21106 6608505.5 242.251709 32072.009766 242.262451 46194.515625 242.277237 15787.008789 242.307266 6549.888672 291.493927 3701.636719 294.181885 14564.563477 315.298615 3221.541504 340.127075 4703.474609 340.187836 247480.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016351520 PEPMASS=362.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H30NO6P/c1-3-4-5-6-7-8-9-10-11-15-13(14(16)17)12(2)21-22(18,19)20/h12-13,15H,3-11H2,1-2H3,(H,16,17)(H2,18,19,20)/t12-,13+/m1/s1 INCHIAUX=IRKPUDUGLVFCKH-OLZOCXBDSA-N PUBMED=decanal_Amine_batch3_P3_B11.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351520 SCANS=8493 56.050411 3522.814697 57.07074 2748.552734 66.047234 5789.108398 69.28215 2594.906494 70.066002 4283.421387 79.505028 2736.415771 85.101608 4675.53125 85.234352 2284.079834 90.977142 409040.21875 92.549339 10599.048828 100.449989 2540.021729 101.694229 2598.772461 102.055321 10865.723633 116.070633 11861.636719 119.013237 2883.122314 120.966217 384922.75 131.164581 3232.123291 138.976501 10331.269531 148.075333 3973.173096 158.963882 399711.5 196.205719 38366.226562 198.221741 47509.785156 204.065536 3782.579834 208.203369 88285.070312 208.218796 1899.575928 214.216217 7265.78418 220.203217 96148.460938 224.200577 26142.412109 226.951019 147255.765625 236.198349 31860.527344 238.21376 909486.8125 242.185867 7000.776367 242.21109 196505.578125 261.229431 4507.994629 264.134216 21831.767578 264.147827 18266.429688 264.192993 3388943.0 264.251862 19952.431641 269.295837 4668.618652 276.191254 3161.732666 279.240234 7058.23291 282.203339 9662.633789 305.220123 7504.421875 316.1633 5292.394043 358.632629 3869.723877 362.169708 324209.65625 362.204773 5674.487793 END IONS BEGIN IONS TITLE=CCMSLIB00016351521 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-12-15-14(2,3)13(16)17/h15H,4-12H2,1-3H3,(H,16,17) INCHIAUX=IVLSGZAYMHIFEC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351521 SCANS=8494 50.667568 2318.318848 50.824032 1878.392212 57.070702 29866.849609 58.06599 52047.355469 58.068611 3421.576172 61.055531 5627.025391 61.187111 2440.594971 71.086288 18275.863281 72.081512 52322.9375 73.084831 17735.892578 74.417557 2405.314209 75.026657 5945.207031 85.101807 27512.759766 86.060257 6858.992188 86.096977 12711.775391 87.02681 23724.046875 87.044182 7121.747559 88.040413 3334.869385 89.042542 29132.341797 92.401573 2390.876221 92.549797 12797.084961 104.064377 2668.33252 104.070908 49435.914062 114.055077 3825.428955 114.091179 10750.149414 129.251663 2386.573975 131.117645 12701.447266 135.435455 2277.837646 141.463974 2326.822754 142.158493 11825.091797 143.162231 18676.878906 158.190094 31821.201172 173.209442 4834.851074 184.205902 39392.871094 198.172134 6566.65332 198.183243 19129.585938 198.192215 13695.304688 198.221466 2772976.0 198.25972 15715.636719 202.154526 2615.687012 213.438736 2977.736816 226.216507 7596.180176 226.252289 4119.938477 227.22226 4350.01123 227.255997 153503.328125 244.17337 23643.734375 244.227097 2795747.0 244.278503 72155.890625 244.322678 4527.344727 260.645782 2791.971436 END IONS BEGIN IONS TITLE=CCMSLIB00016351522 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-11-14-17-16(15(18)19)12-9-10-13-16/h17H,2-14H2,1H3,(H,18,19) INCHIAUX=RKNFKWYPPMDBBD-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351522 SCANS=8495 55.05505 4175.810059 56.058491 6067.998047 57.070789 11690.803711 61.011398 7433.368164 67.055168 5456.938965 67.559158 4139.669434 67.834969 2022.310425 69.07058 2847.54541 71.086189 7841.416016 79.13575 2117.878906 80.062057 2257.293945 81.070099 2201.431641 84.08139 53802.511719 85.101593 11039.6875 88.076523 2280.657715 92.551086 6941.986816 93.070137 6679.575195 94.073387 2856.118408 95.085968 4650.724121 96.082367 2787.967529 97.101379 4201.133301 98.079712 5394.846191 98.096603 4091.154541 112.075897 2458.453613 112.112213 2322.958008 114.091728 4846.517578 114.127762 4856.795898 120.089569 3745.701904 121.064697 2637.080322 126.127724 5302.753418 130.086395 11661.68457 131.086578 2840.255371 144.087799 3629.289062 148.120239 2865.474609 151.179947 2682.281494 158.190002 52622.753906 173.201874 11722.71875 210.22142 130118.226562 210.242218 4631.632324 212.236206 3270.651123 214.082245 3974.616699 214.167618 2534.04248 224.191101 15457.84375 224.200378 11792.223633 224.237045 2170367.75 224.273468 13503.404297 224.282639 14360.181641 227.052689 2643.571045 229.264984 14081.220703 242.191574 4113.4375 244.453094 2856.44458 252.231827 16438.558594 270.243774 1583358.25 270.267303 25654.087891 270.29248 8424.196289 270.304718 16552.859375 270.316284 12573.220703 271.27301 12421.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016351523 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-11-14-17-16(15(18)19)12-9-10-13-16/h17H,2-14H2,1H3,(H,18,19) INCHIAUX=RKNFKWYPPMDBBD-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351523 SCANS=8496 51.662731 2346.398926 56.058262 15599.266602 57.06826 5613.26709 57.070679 34326.476562 59.55616 2772.501953 59.904701 2435.37207 61.406311 2878.0 61.498199 2357.037842 63.546551 2825.881348 67.054741 17843.111328 67.559319 12694.513672 71.086212 32707.638672 76.326767 3191.865479 78.564568 2696.092041 83.285233 2787.613281 84.076302 9289.345703 84.081367 222981.515625 84.085716 4024.57666 85.101662 43506.496094 86.378647 2931.936523 90.037659 4501.022461 95.049713 4592.345703 98.096893 16752.109375 98.974716 3558.871338 100.27066 2858.096436 101.871513 3521.790771 112.075958 6252.575195 113.059822 3479.320068 114.09127 14786.264648 121.867569 4024.725342 126.090591 3479.474365 130.086441 45885.027344 154.355606 3825.171143 158.176727 3885.695557 158.19014 205504.546875 158.203674 5551.625 210.219849 6138.095215 212.236725 7304.30127 224.139908 7173.303711 224.149139 4033.994385 224.165405 8334.988281 224.177521 21124.703125 224.191177 52887.535156 224.200363 43541.511719 224.23703 8126060.5 224.273605 42928.84375 224.282913 67291.953125 224.295547 20048.095703 224.309937 12140.640625 224.321121 9141.589844 224.345764 5661.874023 252.232025 59389.367188 270.110077 6230.775879 270.148041 5696.244629 270.163574 14611.103516 270.181519 34236.277344 270.193878 26740.886719 270.242432 6018173.5 270.289185 25677.667969 270.304657 51672.214844 270.31778 25264.775391 270.354401 7354.449707 271.273499 38738.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016351524 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-2-3-4-5-6-7-8-9-10-14-12(11-17)13(15)16/h12,14,17H,2-11H2,1H3,(H,15,16) INCHIAUX=SHWBOFIPOJVOTO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351524 SCANS=8497 54.95163 270533.125 55.84034 292696.625 57.068069 426612.125 57.070759 5352314.0 58.43713 295285.625 58.99588 2274397.0 70.06575 332086.1875 70.553947 280916.15625 71.086273 4376662.5 73.714973 302517.53125 76.022202 2940711.5 85.101761 6837479.0 85.383652 313880.34375 86.990463 7997558.5 86.994926 227637.4375 88.039841 619295.875 90.037819 3309545.5 90.877403 311311.8125 92.548714 1025091.625 92.554787 571516.0625 104.993698 414294.34375 105.000816 11305687.0 109.41671 311764.1875 122.027283 4046385.5 158.190216 62535512.0 170.19017 8055416.0 182.19072 751382.875 190.16217 1274020.875 216.177872 86111728.0 219.275421 341913.78125 228.195541 6993468.5 259.800903 343338.375 262.125244 1398162.125 262.137543 738414.9375 262.183228 187545504.0 262.240723 1211045.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351525 PEPMASS=262.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C13H27NO2S/c1-2-3-4-5-6-7-8-9-10-14-12(11-17)13(15)16/h12,14,17H,2-11H2,1H3,(H,15,16) INCHIAUX=SHWBOFIPOJVOTO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351525 SCANS=8498 51.19788 48408.378906 54.04372 61431.230469 56.536911 53381.46875 57.068039 71236.390625 57.07074 1546932.75 58.995831 841535.9375 65.544853 119374.867188 70.065933 96574.351562 71.086227 1334791.125 74.115028 50986.328125 76.022247 908226.3125 78.325996 62519.214844 80.154358 58633.65625 81.469513 51091.238281 82.763977 56715.871094 83.086166 91706.226562 85.096642 66550.273438 85.101761 1802839.0 86.990463 2332867.0 86.994438 54225.847656 88.040009 84659.023438 89.22934 51097.703125 90.037773 904812.875 90.724487 62847.085938 92.548897 157192.203125 92.554764 86434.9375 95.750893 53190.992188 102.055473 88404.0625 104.993683 131206.546875 105.000778 2866473.5 122.027031 1369464.125 158.190186 17745282.0 159.272247 59744.839844 170.190063 2224787.0 170.204636 71707.226562 182.190857 125381.914062 190.162521 225849.75 213.638153 67208.601562 216.135101 174485.46875 216.177826 24018714.0 228.173325 97902.945312 228.195572 2120538.0 262.125305 390309.71875 262.137268 248146.15625 262.183197 50837044.0 262.229706 287838.875 262.24057 373542.8125 262.257568 122735.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016351526 PEPMASS=215.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCN INCHI=InChI=1S/C13H30N2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h15H,2-14H2,1H3 INCHIAUX=FHKWCXVXPHXBAC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351526 SCANS=8499 50.838348 6010.505371 51.616169 16586.285156 51.618641 17606.412109 53.81126 49113.367188 55.055649 11915.411133 56.048519 8675.296875 56.050789 9939.701172 57.055851 14968.884766 57.058929 35204.0625 57.068359 17609.894531 57.071301 60868.390625 58.063782 45155.5625 58.06599 2055611.75 70.062607 12483.138672 70.066803 58880.105469 71.086594 27195.886719 72.081551 71168.695312 74.055702 6044.932129 75.092117 5875.517578 78.736862 7144.130371 83.086212 7798.270996 84.979172 9093.779297 85.101807 28255.927734 92.63723 6362.296875 93.206612 7054.505859 114.127937 30283.025391 131.859924 8135.915039 154.953857 9630.525391 156.174576 26160.619141 158.190079 382241.875 158.203384 12088.814453 169.997086 8163.153809 170.174667 15745.095703 170.178574 16544.353516 170.19014 1288299.25 184.205933 53349.25 196.874817 16303.751953 196.89006 11411.708984 198.065369 9661.666992 198.139664 41351.914062 198.161392 37831.265625 198.172546 77376.539062 198.182953 250035.65625 198.221481 34240764.0 198.251602 141234.171875 198.259811 164307.59375 198.271225 76892.085938 198.281448 43789.515625 198.292542 39112.175781 199.582993 16000.444336 213.723099 13446.875977 215.155914 30872.130859 215.192825 58359.148438 215.204498 186745.6875 215.214157 148581.796875 215.248001 27330356.0 215.281937 118561.109375 215.291443 141384.78125 215.304062 69367.890625 215.328323 32502.167969 216.787735 13854.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016351527 PEPMASS=215.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCN INCHI=InChI=1S/C13H30N2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14/h15H,2-14H2,1H3 INCHIAUX=FHKWCXVXPHXBAC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351527 SCANS=8500 51.456699 1408.42041 58.065819 2309.787598 59.160721 1389.001343 61.168869 1590.99646 85.423187 1788.63269 92.552628 5141.530273 114.091743 2959.640869 156.175186 2860.618408 170.190018 3561.41748 184.372253 1931.228027 198.221527 41256.96875 198.952896 1875.133423 215.121277 2083.839111 215.210388 8778.730469 215.247269 26849.947266 225.731491 1946.368896 232.166428 1780.878174 END IONS BEGIN IONS TITLE=CCMSLIB00016351528 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_decanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H38N4O2/c1-4-5-6-7-8-9-10-11-15-22(3)18(20-2)21-14-12-13-16(19)17(23)24/h16H,4-15,19H2,1-3H3,(H,20,21)(H,23,24)/t16-/m0/s1 INCHIAUX=QDQMHNSKUSZNMY-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351528 SCANS=8501 54.048149 66959.257812 57.0709 100163.609375 64.055382 82492.984375 69.30571 66940.867188 70.061951 120949.9375 70.06588 2991301.0 71.061203 445559.65625 71.086143 88184.664062 72.081512 827801.9375 84.081596 294778.4375 85.10183 92533.0 85.824989 95468.960938 88.076317 104149.882812 88.087479 13188757.0 88.865646 70007.0 97.076317 441586.75 98.060341 362604.15625 113.071213 1409728.375 116.070938 736348.25 128.070557 111211.671875 140.118347 276181.15625 141.065292 102795.320312 141.10231 710602.1875 142.133835 1653541.5 158.128662 11872201.0 158.190216 1227361.875 168.113007 175198.78125 185.268555 78118.742188 186.123657 944242.8125 202.140839 68529.0625 210.22142 11994255.0 212.23703 19851564.0 219.257217 77545.765625 228.23291 137208.984375 237.231964 356930.75 238.216125 239454.6875 247.202042 78216.421875 252.242767 198704.484375 253.228058 336455.0625 254.213211 148947.09375 254.258774 3184847.0 254.286118 152338.453125 255.242676 2627640.75 256.226746 26086242.0 273.253967 174436.75 281.222687 172391.890625 298.248505 5128634.5 299.316956 1235433.625 325.295776 414265.5 343.219696 372483.90625 343.236694 284508.625 343.306305 61252460.0 343.375122 411636.875 343.393494 420880.53125 343.416595 144522.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351529 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_decanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H38N4O2/c1-4-5-6-7-8-9-10-11-15-22(3)18(20-2)21-14-12-13-16(19)17(23)24/h16H,4-15,19H2,1-3H3,(H,20,21)(H,23,24)/t16-/m0/s1 INCHIAUX=QDQMHNSKUSZNMY-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351529 SCANS=8502 56.163849 17646.103516 62.46072 22935.095703 70.06588 503896.875 71.061012 57791.144531 72.045013 26688.648438 72.081383 131081.625 75.159828 27168.585938 79.752403 18989.232422 84.081253 55731.066406 85.825241 37234.171875 88.087479 2693006.75 88.092392 50576.460938 92.548241 68926.992188 92.554733 77781.84375 97.076317 81491.554688 98.060097 61258.109375 101.36927 21680.177734 105.956017 20842.251953 113.07119 269376.28125 114.285233 21466.091797 116.070793 108921.140625 140.118011 53543.9375 141.10231 153914.15625 142.13385 354910.5 158.128662 2148564.0 158.190125 229398.46875 168.113022 22679.828125 183.461868 22107.683594 186.123657 195230.984375 186.180344 21959.611328 210.221436 1967817.625 212.236984 3619778.25 236.385712 22681.191406 237.232117 77687.703125 238.215744 47826.019531 252.24202 26577.794922 253.227295 86819.085938 254.214127 24670.929688 254.258698 710208.125 255.219879 16851.28125 255.242737 634175.5625 256.226715 5259875.0 273.253784 26024.035156 281.223541 34771.503906 298.248505 1022078.0 298.280121 32312.769531 299.316376 330192.9375 325.296509 120198.429688 343.218811 115875.703125 343.240173 68386.25 343.306213 14739770.0 343.392365 99110.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351530 PEPMASS=365.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C18H38N4O2/c1-4-5-6-7-8-9-10-11-15-22(3)18(20-2)21-14-12-13-16(19)17(23)24/h16H,4-15,19H2,1-3H3,(H,20,21)(H,23,24)/t16-/m0/s1 INCHIAUX=QDQMHNSKUSZNMY-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351530 SCANS=8503 78.79673 2491.84082 81.101807 2165.894287 92.550163 5831.446289 93.042717 3047.63208 97.07637 4352.134766 110.069313 3689.080078 135.052582 7869.618164 138.052551 3832.942139 148.042877 8593.100586 163.047806 4618.22998 180.109894 4137.366211 190.09494 35061.917969 208.10498 12895.710938 210.221344 10373.920898 216.177979 4340.035645 218.192978 7357.723145 221.094513 2937.889404 224.846329 3025.429199 228.178192 5991.138672 232.203796 17954.333984 235.187607 4881.040527 244.622025 2863.950195 250.214188 13054.490234 274.224335 2878.614014 275.209839 8322.896484 277.224731 123018.671875 278.208832 519504.625 288.199341 18217.503906 295.235596 3083.483398 302.220215 15746.810547 320.23053 217696.265625 347.27774 196578.03125 348.261353 11561.50293 365.288239 412514.6875 365.373779 13722.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351531 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_decanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-4-5-6-7-8-9-10-11-14-21-16(17(23)24)13-12-15-22-18(19-2)20-3/h16,21H,4-15H2,1-3H3,(H,23,24)(H2,19,20,22)/t16-/m0/s1 INCHIAUX=SETPXNSBPGQFHS-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351531 SCANS=8504 54.048149 66959.257812 57.0709 100163.609375 64.055382 82492.984375 69.30571 66940.867188 70.061951 120949.9375 70.06588 2991301.0 71.061203 445559.65625 71.086143 88184.664062 72.081512 827801.9375 84.081596 294778.4375 85.10183 92533.0 85.824989 95468.960938 88.076317 104149.882812 88.087479 13188757.0 88.865646 70007.0 97.076317 441586.75 98.060341 362604.15625 113.071213 1409728.375 116.070938 736348.25 128.070557 111211.671875 140.118347 276181.15625 141.065292 102795.320312 141.10231 710602.1875 142.133835 1653541.5 158.128662 11872201.0 158.190216 1227361.875 168.113007 175198.78125 185.268555 78118.742188 186.123657 944242.8125 202.140839 68529.0625 210.22142 11994255.0 212.23703 19851564.0 219.257217 77545.765625 228.23291 137208.984375 237.231964 356930.75 238.216125 239454.6875 247.202042 78216.421875 252.242767 198704.484375 253.228058 336455.0625 254.213211 148947.09375 254.258774 3184847.0 254.286118 152338.453125 255.242676 2627640.75 256.226746 26086242.0 273.253967 174436.75 281.222687 172391.890625 298.248505 5128634.5 299.316956 1235433.625 325.295776 414265.5 343.219696 372483.90625 343.236694 284508.625 343.306305 61252460.0 343.375122 411636.875 343.393494 420880.53125 343.416595 144522.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351532 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_decanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-4-5-6-7-8-9-10-11-14-21-16(17(23)24)13-12-15-22-18(19-2)20-3/h16,21H,4-15H2,1-3H3,(H,23,24)(H2,19,20,22)/t16-/m0/s1 INCHIAUX=SETPXNSBPGQFHS-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351532 SCANS=8505 56.163849 17646.103516 62.46072 22935.095703 70.06588 503896.875 71.061012 57791.144531 72.045013 26688.648438 72.081383 131081.625 75.159828 27168.585938 79.752403 18989.232422 84.081253 55731.066406 85.825241 37234.171875 88.087479 2693006.75 88.092392 50576.460938 92.548241 68926.992188 92.554733 77781.84375 97.076317 81491.554688 98.060097 61258.109375 101.36927 21680.177734 105.956017 20842.251953 113.07119 269376.28125 114.285233 21466.091797 116.070793 108921.140625 140.118011 53543.9375 141.10231 153914.15625 142.13385 354910.5 158.128662 2148564.0 158.190125 229398.46875 168.113022 22679.828125 183.461868 22107.683594 186.123657 195230.984375 186.180344 21959.611328 210.221436 1967817.625 212.236984 3619778.25 236.385712 22681.191406 237.232117 77687.703125 238.215744 47826.019531 252.24202 26577.794922 253.227295 86819.085938 254.214127 24670.929688 254.258698 710208.125 255.219879 16851.28125 255.242737 634175.5625 256.226715 5259875.0 273.253784 26024.035156 281.223541 34771.503906 298.248505 1022078.0 298.280121 32312.769531 299.316376 330192.9375 325.296509 120198.429688 343.218811 115875.703125 343.240173 68386.25 343.306213 14739770.0 343.392365 99110.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351533 PEPMASS=365.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_decanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-4-5-6-7-8-9-10-11-14-21-16(17(23)24)13-12-15-22-18(19-2)20-3/h16,21H,4-15H2,1-3H3,(H,23,24)(H2,19,20,22)/t16-/m0/s1 INCHIAUX=SETPXNSBPGQFHS-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1169 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351533 SCANS=8506 78.79673 2491.84082 81.101807 2165.894287 92.550163 5831.446289 93.042717 3047.63208 97.07637 4352.134766 110.069313 3689.080078 135.052582 7869.618164 138.052551 3832.942139 148.042877 8593.100586 163.047806 4618.22998 180.109894 4137.366211 190.09494 35061.917969 208.10498 12895.710938 210.221344 10373.920898 216.177979 4340.035645 218.192978 7357.723145 221.094513 2937.889404 224.846329 3025.429199 228.178192 5991.138672 232.203796 17954.333984 235.187607 4881.040527 244.622025 2863.950195 250.214188 13054.490234 274.224335 2878.614014 275.209839 8322.896484 277.224731 123018.671875 278.208832 519504.625 288.199341 18217.503906 295.235596 3083.483398 302.220215 15746.810547 320.23053 217696.265625 347.27774 196578.03125 348.261353 11561.50293 365.288239 412514.6875 365.373779 13722.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351534 PEPMASS=391.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-2-3-4-5-6-7-8-9-12-19-14(17(22)23)10-11-16(21)20-15(13-26)18(24)25/h14-15,19,26H,2-13H2,1H3,(H,20,21)(H,22,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=MTJCXSORWIQWCD-GJZGRUSLSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351534 SCANS=8507 52.1758 13345.600586 57.070862 70531.53125 57.7715 14066.838867 67.550423 20482.203125 70.695732 15743.337891 71.086304 60176.226562 73.686737 17067.576172 76.022186 46954.449219 84.044983 1100216.625 84.050087 30539.392578 85.028893 43111.84375 85.101883 79731.507812 86.990479 44955.585938 88.039871 19560.017578 92.551117 72183.859375 93.251778 15488.936523 98.060463 1312822.0 98.069794 23896.197266 102.055397 80239.023438 105.000687 114618.75 113.62307 15957.219727 114.678612 19172.865234 121.300179 17420.228516 122.027237 326842.9375 130.029968 27110.5 130.049896 4816012.0 133.037292 17986.837891 142.020844 32592.166016 142.032089 694999.875 155.306442 18631.808594 158.190094 190839.09375 159.193604 77788.40625 170.026917 60819.585938 172.0439 20593.947266 188.03746 2037685.625 196.205856 308406.3125 209.397064 20045.392578 212.026917 20978.789062 216.032181 229051.296875 217.269211 16726.591797 218.193314 205651.15625 219.196976 358379.5625 224.200607 4175503.25 234.042831 3501354.75 234.563248 16125.423828 242.210938 467690.96875 266.258362 43755.914062 270.127808 29170.882812 270.145874 69907.601562 270.158295 56216.722656 270.205994 10759538.0 270.266022 68410.414062 288.216278 241196.8125 311.230774 24214.923828 327.208038 32821.734375 345.220032 904078.5625 345.263214 25818.244141 367.800171 18532.029297 373.215393 212535.0625 391.225525 7247703.5 391.329926 61427.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016351535 PEPMASS=391.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H34N2O5S/c1-2-3-4-5-6-7-8-9-12-19-14(17(22)23)10-11-16(21)20-15(13-26)18(24)25/h14-15,19,26H,2-13H2,1H3,(H,20,21)(H,22,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=MTJCXSORWIQWCD-GJZGRUSLSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351535 SCANS=8508 57.068321 18365.357422 57.070759 107298.335938 57.073132 11091.977539 58.5098 10100.082031 58.99577 43696.1875 60.53759 6783.370117 67.550331 27975.759766 69.444618 7398.989258 70.065811 33428.628906 71.086281 111757.320312 71.505219 8109.491211 76.022171 105048.679688 80.050209 7832.462891 83.085854 9194.645508 84.044983 1658627.875 85.028999 82255.757812 85.101761 141192.703125 86.060539 27765.359375 86.990463 81449.867188 88.039963 16049.972656 92.549583 31090.068359 92.555901 16822.265625 97.804657 18402.548828 98.060463 1939529.5 102.055389 113446.820312 105.000793 205512.25 109.137947 8532.518555 112.03997 11115.518555 114.037498 23391.238281 115.17498 9590.888672 122.027122 492447.59375 128.157333 9154.148438 130.006668 13318.287109 130.029678 46120.492188 130.049881 7120403.0 130.065826 33547.171875 130.070053 41664.144531 130.087296 14024.929688 131.049026 143986.84375 132.011047 8343.523438 142.032013 1105584.875 148.060989 11083.383789 158.027039 8978.25293 158.190292 209423.96875 158.243988 9990.189453 163.075104 91650.664062 170.027008 67312.382812 172.041458 10071.527344 172.096222 20552.654297 188.002838 25181.355469 188.037445 3173526.25 196.205872 469402.75 198.022781 10888.0625 206.047836 17457.658203 208.458145 9511.920898 212.237473 25343.732422 216.011581 14161.931641 216.032349 328181.125 219.11116 13876.228516 224.154831 35185.226562 224.200623 5732001.0 229.264328 36373.15625 232.192535 9145.733398 233.994812 34573.070312 234.042786 4850413.5 242.185623 14712.697266 242.21106 551606.0625 252.195312 10442.664062 261.122681 20893.576172 262.756073 9412.84082 270.075989 19274.46875 270.145294 92473.53125 270.158875 67899.414062 270.205994 13249600.0 270.254303 81447.726562 270.266479 87601.460938 270.2836 27967.470703 270.318359 17449.789062 288.216614 361905.25 290.383118 9844.958008 311.22937 11740.536133 327.209595 35948.21875 345.220184 1040940.875 357.238983 13425.086914 373.215088 210982.09375 390.99942 12107.851562 391.118927 54217.671875 391.225525 8245671.5 391.330048 61804.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016351536 PEPMASS=320.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H33NO5/c1-2-3-4-5-6-7-8-9-10-17-13(11-18)15(21)16(22)14(20)12-19/h11,13-17,19-22H,2-10,12H2,1H3/t13-,14+,15+,16+/m0/s1 INCHIAUX=ABLMAVDEGLIKGN-ZJIFWQFVSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351536 SCANS=8509 52.264179 13070.307617 54.384159 13503.277344 55.534359 14266.742188 57.034279 18284.462891 57.068371 18101.179688 57.070782 142367.0625 60.04504 51743.960938 60.55579 16051.910156 67.865517 16920.396484 69.034081 63596.316406 70.065697 58708.859375 71.086288 143293.234375 72.045158 311568.6875 74.060623 80081.023438 75.556267 52928.617188 75.560188 17205.800781 81.033974 29627.757812 83.049492 20296.626953 83.086166 36944.136719 84.044922 93343.65625 85.028954 215260.59375 85.101753 209172.53125 86.060669 177965.1875 87.044319 19108.851562 96.044907 34673.539062 97.029022 91175.71875 98.060364 143878.4375 99.044403 30773.914062 102.055161 32209.941406 109.0289 29181.1875 110.060188 27100.535156 112.076111 32863.261719 114.055054 30748.34375 115.039146 40105.171875 116.070374 28722.980469 118.990349 16398.806641 126.054848 119307.914062 127.038696 88977.976562 135.672623 18252.431641 138.102631 99473.523438 140.070602 59532.8125 143.058136 24271.664062 144.065689 81214.507812 156.174591 144002.65625 158.080765 127756.757812 158.190231 471059.84375 158.203369 20561.392578 162.075836 113929.117188 168.17482 56911.492188 170.1763 34928.6875 170.190002 438361.625 176.091507 164672.625 182.189987 18668.357422 184.2052 80213.601562 186.185089 38267.148438 194.190704 57610.019531 196.205994 572673.875 198.185471 132884.296875 200.200775 2196307.0 206.713852 16451.478516 208.205505 133354.34375 210.185135 53356.414062 210.22171 35720.691406 212.200638 3934930.75 214.217331 24358.5625 217.180344 40258.253906 220.205811 43561.800781 224.182648 11782.760742 224.200516 891612.375 226.216705 160091.046875 228.195404 68897.367188 230.211029 70708.5625 235.386292 19861.548828 236.17662 25585.955078 236.200638 760785.875 237.207184 24968.318359 238.215881 294681.125 240.195587 96670.429688 242.211517 185370.359375 248.200867 41586.453125 254.211624 258639.71875 254.969254 19017.482422 256.226135 129524.171875 266.211121 509780.875 272.221375 24780.130859 284.188416 20058.052734 284.221619 2282680.25 302.12149 26512.746094 302.160675 179841.203125 302.232208 25808286.0 302.288086 89026.25 302.304779 166394.0625 302.325012 68723.25 320.242676 3526932.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351537 PEPMASS=320.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H33NO5/c1-2-3-4-5-6-7-8-9-10-17-13(11-18)15(21)16(22)14(20)12-19/h11,13-17,19-22H,2-10,12H2,1H3/t13-,14+,15+,16+/m0/s1 INCHIAUX=ABLMAVDEGLIKGN-ZJIFWQFVSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351537 SCANS=8510 50.049431 7403.479492 53.049259 8632.548828 53.775982 6147.48291 55.018589 19063.261719 55.055111 19054.390625 56.050289 17929.697266 56.809399 6210.892578 57.03437 16024.699219 57.068451 12380.711914 57.070789 199117.546875 57.073471 16743.560547 58.06583 13782.114258 60.045269 89747.367188 61.029121 11361.491211 67.054878 7206.255371 68.050171 24272.902344 69.034233 69621.5 69.070541 13234.100586 69.263687 6974.748047 70.06591 54568.621094 71.049698 7648.157715 71.082451 8226.263672 71.086273 186875.1875 72.04512 412808.9375 73.02906 16021.375 74.060738 131074.34375 75.556389 48179.074219 75.701187 7050.343262 80.049889 9607.036133 80.059067 6824.337402 81.034157 44126.183594 81.070389 14899.892578 82.065613 20595.933594 83.049492 28118.767578 83.085876 36401.609375 84.040283 10119.311523 84.044937 141729.515625 84.081421 17677.386719 85.028954 258746.984375 85.096489 10159.041992 85.101738 302614.1875 86.060593 212969.015625 87.044571 16072.277344 88.07634 7174.084961 92.549263 33472.726562 94.065338 10816.157227 96.044739 68211.6875 97.028831 101509.132812 97.101486 15166.113281 98.060417 180260.125 98.096977 12055.264648 99.044434 64120.988281 99.116653 10263.591797 100.07592 18520.724609 101.023773 9577.645508 102.055283 37700.402344 108.044533 28503.935547 109.028923 38668.429688 109.076187 9229.484375 110.060173 34150.167969 111.044159 21773.820312 112.039146 14243.043945 112.075829 35195.144531 114.055199 51093.179688 115.039429 48870.792969 116.07093 16402.787109 122.060028 15879.930664 124.075287 7937.544434 126.054932 165726.359375 127.038933 116668.992188 128.070328 30960.8125 129.054245 10440.286133 130.086166 15369.874023 138.102554 112655.78125 140.070175 69227.007812 143.057587 36353.78125 144.06543 142019.90625 145.049194 19394.896484 146.080643 13106.964844 156.174484 140278.109375 158.080856 141080.296875 158.19017 588137.4375 162.075867 115694.585938 168.174423 59720.800781 170.190063 491585.5625 170.204865 16781.666016 176.091461 211924.625 180.173843 9611.130859 182.190552 26265.851562 184.205673 120302.085938 186.184662 49095.535156 190.121841 21241.650391 192.17514 16612.052734 194.174911 9415.487305 194.190689 53016.160156 196.205887 531381.875 198.185135 148303.234375 198.221329 9044.041016 200.200714 2480403.5 200.220764 20162.904297 206.189514 21780.34375 208.205688 123746.007812 210.186935 40158.421875 210.222443 46499.414062 212.158386 32092.595703 212.167053 18616.353516 212.200638 4484722.5 212.254364 11410.799805 214.215057 18956.189453 214.426682 11019.964844 216.19722 8939.104492 220.206055 65294.535156 222.18454 11854.019531 222.221405 15574.441406 224.200562 1058822.0 225.207321 17910.921875 226.216568 185142.4375 228.195679 72536.070312 230.210754 81987.492188 236.200607 784858.875 237.208267 30366.476562 238.216385 332982.0 240.195602 98869.546875 240.233368 11360.43457 242.211182 206708.421875 248.201523 62698.664062 254.184006 11986.125977 254.211227 288536.0 256.226471 178080.421875 266.211182 609666.0 272.221497 35490.414062 284.221588 2273382.5 302.097565 18021.320312 302.159943 151652.59375 302.174835 112324.671875 302.232208 25156734.0 302.287689 150768.78125 302.303955 172347.328125 302.324707 71109.945312 302.344727 35251.277344 320.164307 30092.683594 320.180084 16720.890625 320.242615 4243205.0 320.320282 30318.068359 END IONS BEGIN IONS TITLE=CCMSLIB00016351538 PEPMASS=448.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-21-15(20(28)29)10-11-17(24)23-16(14-30)19(27)22-13-18(25)26/h15-16,21,30H,2-14H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=JYVDTCRSWFLJJG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351538 SCANS=8511 51.266731 7598.86084 52.078659 7547.256348 57.070759 43704.507812 58.995838 23028.460938 67.550194 15955.746094 71.086182 37890.324219 76.022232 567881.9375 76.039848 28223.212891 84.044968 639092.0 84.050163 21002.113281 85.101784 50725.988281 86.990578 21266.435547 88.022057 15252.613281 92.553383 33530.144531 98.060417 301098.0625 102.05555 23511.115234 114.037369 24970.132812 116.008186 17483.181641 116.016647 462933.625 130.049881 2521858.75 142.032074 1545994.25 143.99971 16728.460938 144.011307 487890.5 148.042694 24222.988281 148.80191 9563.637695 158.190384 164165.96875 162.021774 1949000.125 170.026871 757919.875 172.042068 10793.395508 179.048309 2500756.25 188.03746 151028.453125 188.055252 36032.992188 196.205795 128196.203125 198.0215 12145.043945 199.053436 273771.90625 199.071213 23006.353516 216.03273 60052.078125 224.200607 1132688.0 227.048401 145020.296875 231.043045 33547.261719 233.056824 11425.308594 242.211166 28625.982422 245.058716 1454191.875 270.145477 58379.890625 270.159912 39113.640625 270.205994 7817480.5 270.266998 51881.757812 273.053528 242582.390625 286.183044 46148.378906 291.064087 1106125.625 298.11087 23417.462891 327.208466 54009.679688 345.21991 18951.787109 373.215424 272061.9375 384.231232 30076.695312 391.225494 17212.634766 430.236084 100859.3125 448.247009 3099603.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351539 PEPMASS=448.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H37N3O6S/c1-2-3-4-5-6-7-8-9-12-21-15(20(28)29)10-11-17(24)23-16(14-30)19(27)22-13-18(25)26/h15-16,21,30H,2-14H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=JYVDTCRSWFLJJG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351539 SCANS=8512 57.07066 12908.638672 58.99593 11293.487305 61.317421 3529.128174 67.550598 4435.536133 71.086067 14125.311523 74.879143 4405.406738 75.288712 4335.679688 76.017952 8124.255371 76.022209 169066.328125 76.040009 5198.153809 84.044937 181166.890625 84.049141 3054.258057 84.050133 5152.273438 85.101646 15402.514648 86.990311 6167.785156 88.572678 4222.611816 92.548012 7541.655762 92.554207 11167.857422 96.068787 4685.387695 97.076431 4352.89209 98.06044 95104.28125 102.054947 6647.534668 109.076401 8344.587891 114.037582 12039.744141 114.091049 4764.921387 116.016647 136683.09375 124.087029 9805.228516 130.04985 780353.6875 130.057556 9685.426758 130.843292 4540.604492 131.117523 8252.564453 142.032043 438765.03125 142.040665 6214.357422 144.011307 138383.859375 144.019882 2546.666016 153.06546 4628.041992 158.190277 52100.902344 160.041733 4986.725586 162.021698 638416.0625 163.075439 5297.42041 165.479416 4184.905762 170.026855 227509.078125 173.129501 8872.520508 179.048233 783336.0625 188.037369 48166.726562 188.05397 8816.894531 196.205444 39501.878906 198.221695 8141.783203 199.053329 86820.0625 199.070282 6787.077637 216.032425 13497.242188 224.200531 336328.84375 227.047684 43866.730469 228.195053 4695.417969 230.193176 16725.701172 231.042938 28458.345703 242.21051 12316.134766 245.058563 399371.5 266.258057 10670.053711 270.145386 15199.810547 270.159058 8930.991211 270.205902 2433650.5 270.265808 16815.677734 270.2836 7656.23584 273.053772 71131.117188 276.199585 41660.335938 286.183075 11837.460938 291.063843 320191.5 312.254517 6893.431641 327.211243 13640.969727 338.374634 5922.207031 368.35321 6181.437012 373.21463 92584.695312 384.230621 9408.181641 391.223969 9195.664062 403.50827 4753.712891 404.397736 12427.206055 427.151367 4977.530273 427.491028 5121.052734 430.236847 28819.701172 448.246918 1015593.75 448.384399 38881.0 448.459564 22782.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016351540 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-2-3-4-5-6-7-8-9-11-15-13(10-12-18)14(16)17/h13,15,18H,2-12H2,1H3,(H,16,17)/t13-/m0/s1 INCHIAUX=MQEQEERJIDHSQD-ZDUSSCGKSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351540 SCANS=8513 51.710739 1650.216553 52.12476 1789.143555 56.049728 4263.645508 57.069931 10917.307617 57.07291 4153.375977 58.0653 2669.089844 58.334999 1928.175659 58.99506 6873.780762 58.997631 2033.924438 71.085419 7019.203613 72.288368 2152.862061 73.010658 3809.071289 75.026382 2958.707275 85.100891 10066.803711 85.343323 2218.008789 86.990372 15942.787109 90.037773 23944.767578 92.549797 6456.33252 95.084343 2158.604248 102.054703 2622.981934 104.053207 10676.240234 105.000793 19484.152344 109.075256 2311.979248 116.070137 5090.679199 118.03141 3596.868896 119.015572 2688.048828 125.087639 2028.107788 136.04274 19464.464844 137.610672 2500.54248 156.174438 10257.348633 158.189468 7657.584961 170.189606 2672.023193 172.20578 245119.78125 172.219711 3540.232422 176.105911 3258.657471 178.122498 2988.431152 182.190018 2526.21875 184.205856 34094.628906 185.208817 2717.453369 188.106598 4783.416016 189.146469 4834.916992 196.205475 20269.974609 204.177933 13512.493164 216.176987 5094.802734 218.750916 2716.43042 230.193481 419306.5625 230.24173 3352.126465 242.210876 20577.851562 244.169754 7039.301758 258.190308 4232.635742 259.152527 3199.380127 276.199463 894873.0625 276.2229 23597.308594 276.315491 7046.660156 289.027985 2312.583496 END IONS BEGIN IONS TITLE=CCMSLIB00016351541 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-2-3-4-5-6-7-8-9-11-15-13(10-12-18)14(16)17/h13,15,18H,2-12H2,1H3,(H,16,17)/t13-/m0/s1 INCHIAUX=MQEQEERJIDHSQD-ZDUSSCGKSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351541 SCANS=8514 51.849209 182267.734375 56.050339 980077.1875 57.06852 207961.609375 57.070839 2403368.0 57.547531 503089.59375 69.048553 464062.03125 69.897629 209434.71875 70.066193 390218.25 71.086273 2069627.375 73.011391 1328844.5 73.673119 218549.140625 74.279587 239053.375 74.426582 206864.3125 85.101868 1923787.0 88.039917 209237.5625 90.037788 11859864.0 90.467194 267076.4375 92.551804 729516.125 97.929993 236182.109375 104.053207 5053596.0 118.032402 2522215.75 119.016319 491412.90625 136.042542 3667108.75 158.190323 3781369.0 184.206177 711020.0 189.148132 286116.53125 193.594879 245923.546875 196.205963 12514683.0 196.224365 406510.25 230.146286 1383047.5 230.155579 1301595.75 230.193527 202712288.0 230.231461 856569.0625 230.241287 1476375.0 236.140396 268031.0625 242.210693 2038668.625 258.188293 2755251.5 276.136322 1416581.375 276.199005 239686272.0 276.262329 1595895.125 END IONS BEGIN IONS TITLE=CCMSLIB00016351542 PEPMASS=173.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNN INCHI=InChI=1S/C10H24N2/c1-2-3-4-5-6-7-8-9-10-12-11/h12H,2-11H2,1H3 INCHIAUX=QQEWMMRFXYVLQU-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351542 SCANS=8515 53.895378 2844.646484 57.070702 3437.035156 66.582336 3254.279541 72.08152 1724988.875 72.088226 8557.280273 72.089912 15879.03418 75.056549 3137.036621 90.977158 42323.609375 92.552681 18865.232422 102.128029 22937.388672 104.992638 12595.139648 114.128052 10501.763672 142.851135 3118.738525 156.174637 2461405.0 156.201492 18505.439453 173.164536 6165.312988 173.201126 373579.78125 183.60112 3544.830078 185.182022 2989.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016351543 PEPMASS=173.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_decanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNN INCHI=InChI=1S/C10H24N2/c1-2-3-4-5-6-7-8-9-10-12-11/h12H,2-11H2,1H3 INCHIAUX=QQEWMMRFXYVLQU-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351543 SCANS=8516 57.403919 6257.236328 68.373779 8134.070801 72.044983 8258.189453 72.073463 20882.875 72.075089 20960.5625 72.081528 4419235.0 72.089996 31832.054688 77.404381 7950.03125 92.550713 13195.875 92.815079 7211.549316 96.852753 7943.061523 100.113091 9854.802734 102.128151 62426.21875 114.09182 56604.054688 114.127968 270945.40625 114.135849 15419.506836 115.094757 21766.888672 131.117828 45733.683594 132.12175 25354.542969 143.165634 7496.905762 156.124771 13528.302734 156.148117 38488.847656 156.174652 6401232.0 156.201752 47137.203125 173.166061 42717.921875 173.201126 886333.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351544 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h14-15H,3-13H2,1-2H3,(H,17,18) INCHIAUX=UDXUORLFESQCIO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351544 SCANS=8517 56.050251 747556.6875 56.65118 433288.25 61.789711 552281.8125 66.5634 1878766.625 66.566467 505872.5 68.050262 1126960.0 92.548233 1078533.0 92.553802 992902.75 96.064034 865251.375 96.069397 1091349.875 97.063522 2507665.5 97.076469 335760032.0 106.077003 510284.90625 109.076309 137496288.0 126.102837 1557793.625 170.190094 24426462.0 190.324265 592622.5625 264.243225 8812061.0 266.183258 1779337.25 266.199707 5494351.0 266.211884 5318428.5 266.258759 786127744.0 266.305206 3611377.75 266.31842 4980208.0 266.36911 806689.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351545 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h14-15H,3-13H2,1-2H3,(H,17,18) INCHIAUX=UDXUORLFESQCIO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351545 SCANS=8518 51.609291 65013.894531 60.680618 83971.835938 63.128521 86114.195312 66.563744 164654.3125 68.050278 205481.40625 92.552109 325240.5625 96.063873 81976.375 96.06929 155480.984375 97.063507 204952.390625 97.076477 30935638.0 99.077011 77412.476562 109.076332 12519351.0 110.130966 82480.546875 116.251839 95349.617188 126.102859 116972.734375 149.523788 82481.226562 170.190155 2057824.75 198.010666 92098.820312 264.24295 803396.25 266.199799 642359.6875 266.258789 97252696.0 266.304962 438595.03125 266.318237 608049.8125 275.963562 93110.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016351546 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h14-15H,3-13H2,1-2H3,(H,17,18) INCHIAUX=UDXUORLFESQCIO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:4595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351546 SCANS=8519 51.60783 1736.446533 60.668152 2178.230225 75.026947 2276.441895 90.233437 1851.660889 92.549438 1904.77063 92.600906 1819.688965 96.069778 2727.525146 97.070038 3820.050537 97.076469 98496.171875 102.304497 2069.966064 109.076286 32431.349609 118.688522 2101.991699 128.351868 1994.170044 133.051422 2034.941284 136.075455 2617.963135 170.190063 6188.054199 192.082138 2488.349365 266.173859 10650.396484 266.258789 622271.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016351547 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_decanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h14-15H,3-13H2,1-2H3,(H,17,18) INCHIAUX=UDXUORLFESQCIO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:4810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351547 SCANS=8520 52.156818 1819.372314 56.64526 1644.822266 73.032501 1740.328613 74.370453 1894.326904 75.026802 2262.865479 82.579292 1897.368652 92.551804 3017.866699 96.820427 1928.265015 97.076523 19004.701172 109.076187 9888.605469 136.46669 1837.046387 170.189667 2787.50293 248.164413 3439.585205 266.175964 6788.776367 266.25882 111382.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351548 PEPMASS=288.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h14-15H,3-13H2,1-2H3,(H,17,18) INCHIAUX=UDXUORLFESQCIO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351548 SCANS=8521 73.011108 6529.791504 81.853783 2186.156494 90.037666 3032.711914 92.552673 6982.360352 109.076157 2619.8125 126.102753 18561.595703 130.049805 1861.713623 131.049149 23800.298828 135.493561 1887.282349 139.625717 1986.008179 145.031799 9609.640625 154.076004 1974.417847 156.175705 2547.22876 161.316101 1940.662964 163.074997 11000.724609 170.190536 4567.168945 179.843674 2035.134155 197.453918 2120.686523 199.151413 2111.192383 201.167816 11151.535156 240.196701 4437.287109 242.193604 18994.970703 288.198761 52822.460938 288.240601 326811.78125 288.266724 6005.323242 END IONS BEGIN IONS TITLE=CCMSLIB00016351549 PEPMASS=288.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-3-4-5-6-7-8-9-10-12-19(2)13-11-16-14-17-15-18-16/h14-15H,3-13H2,1-2H3,(H,17,18) INCHIAUX=UDXUORLFESQCIO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351549 SCANS=8522 52.907921 1659.160522 54.937988 1715.886841 55.05526 2224.982666 56.050179 6057.850586 61.01128 2739.902588 69.070473 3046.299316 70.065811 3499.151123 73.011436 4297.589355 75.026833 6392.82959 81.070343 3979.465088 83.086121 3839.729248 88.021973 2160.739502 88.039757 8081.018066 88.087418 15310.896484 89.090881 2449.37793 90.03772 14703.838867 92.553177 6940.844238 95.085793 4375.565918 97.101517 5689.865234 102.036957 2922.760254 102.055161 6501.717285 103.054688 3171.611572 104.053017 4051.975342 109.076447 11281.772461 114.054337 3699.087646 126.102699 79667.335938 131.049164 97143.640625 133.031662 5860.024902 134.027039 3703.849854 137.088669 2004.526367 154.158936 4701.149414 155.162048 8923.921875 156.174957 10400.741211 157.177811 13787.984375 158.128876 8437.682617 159.132202 7584.3125 163.075195 51013.636719 170.190063 25085.111328 187.07814 2529.531738 189.093872 2647.534912 191.141846 2139.594971 196.205841 7265.363281 199.150955 2464.782959 199.199051 5298.459473 200.164169 8316.133789 200.182938 3477.096924 201.167191 63437.878906 208.207535 2630.161377 208.948578 2501.310791 214.179947 2519.691162 219.802094 2337.29541 225.167053 9352.787109 228.267914 3163.0354 230.19397 3739.393555 240.19519 6929.969238 242.193344 83250.960938 243.189392 7819.703613 246.490768 2204.165527 256.209747 3710.267578 270.187897 13938.950195 270.235657 2882.246826 271.172424 12885.091797 288.198853 268851.6875 288.241699 329246.8125 288.267914 9874.691406 288.298401 4654.27832 END IONS BEGIN IONS TITLE=CCMSLIB00016351550 PEPMASS=310.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20(15)2/h13-14,16,19H,3-12H2,1-2H3,(H,21,22)/t16-/m0/s1 INCHIAUX=SWUWDONDAIEJFK-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351550 SCANS=8523 55.488098 102387.023438 56.977798 113953.46875 57.711021 118413.101562 65.689857 106408.054688 66.563568 178305.84375 70.525673 141369.25 72.607353 118134.859375 77.487679 113603.757812 77.560753 259357.6875 83.060966 5137131.0 92.54985 431640.90625 95.061073 575742.0625 96.068626 9991930.0 96.074898 311416.03125 97.076462 20938194.0 97.081169 462808.6875 99.092072 159753.578125 109.076309 31067012.0 110.071579 2226550.25 123.700027 137823.921875 124.087013 17788038.0 125.071297 1058391.375 125.080856 174335.28125 125.094803 11883916.0 126.102631 4889399.0 131.630981 119082.59375 141.065552 793899.125 151.011703 138482.34375 153.065689 8310674.0 170.189682 384842.53125 184.206055 1128940.25 208.205566 236889.953125 214.180298 229825.203125 225.232254 465885.625 226.010452 125683.070312 227.097244 135347.640625 227.209412 157139.8125 235.216064 273069.65625 264.24295 413447.53125 266.200226 487095.96875 266.258759 82636232.0 266.30426 388686.84375 266.318542 591780.9375 292.237885 2460029.75 310.248413 91415792.0 310.307617 542129.0 310.32254 654612.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351551 PEPMASS=310.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20(15)2/h13-14,16,19H,3-12H2,1-2H3,(H,21,22)/t16-/m0/s1 INCHIAUX=SWUWDONDAIEJFK-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351551 SCANS=8524 50.008881 22364.173828 56.05022 31971.041016 66.145103 22468.222656 66.556198 25254.769531 66.563568 48496.746094 77.560638 57932.625 79.39711 30598.050781 81.011948 27946.298828 83.061012 1063863.625 92.550453 128822.148438 95.061378 72785.359375 96.063637 47358.425781 96.068649 1903134.0 96.075027 55177.675781 97.076492 3822580.75 97.081177 89926.867188 99.0923 43060.238281 103.264717 31819.371094 109.07634 6291752.5 110.071648 429378.09375 123.054916 30348.291016 124.087044 3893345.25 125.071251 215935.5 125.094833 2420348.0 125.10463 27716.097656 126.102654 1223934.75 140.217484 26266.048828 141.065384 148618.875 153.065811 1641332.0 170.189896 80053.835938 184.206207 256662.890625 208.207214 50163.324219 225.233521 134351.234375 235.216309 30707.492188 258.601379 32098.964844 264.242249 40668.8125 266.200104 106258.429688 266.25882 20277896.0 266.304443 94329.140625 266.318146 131170.390625 292.237946 505937.34375 310.174011 166550.765625 310.18866 120598.382812 310.248474 23821532.0 310.307922 160670.03125 310.322266 174054.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016351552 PEPMASS=310.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20(15)2/h13-14,16,19H,3-12H2,1-2H3,(H,21,22)/t16-/m0/s1 INCHIAUX=SWUWDONDAIEJFK-INIZCTEOSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351552 SCANS=8525 50.258141 9365.84082 54.034809 11135.30957 56.0504 30896.691406 60.834782 10217.209961 66.036247 10967.499023 66.563507 38395.808594 68.050194 32870.828125 70.065712 12761.624023 71.086121 9250.549805 77.560707 42405.585938 77.564552 10055.285156 81.045486 20439.589844 82.053673 21009.035156 82.065651 19380.363281 83.060966 1412894.0 83.064903 20378.652344 85.101837 13709.323242 88.039948 12393.931641 92.552902 29679.857422 95.055359 18810.226562 95.060852 118260.078125 96.063881 57604.386719 96.068626 2568340.75 97.063522 45263.929688 97.066048 32964.3125 97.076447 5799458.0 99.092072 37619.730469 102.04438 10750.291992 107.06057 15903.200195 109.060722 61353.886719 109.064262 33592.0625 109.076302 8651609.0 109.091614 55496.496094 109.109871 15022.55957 110.071518 612082.8125 110.079147 15306.951172 111.091843 19033.900391 123.055077 49767.269531 124.068382 37697.917969 124.087013 5338718.5 124.10141 25206.732422 124.105957 35081.550781 125.071083 289335.46875 125.079369 16226.045898 125.094803 2649156.5 126.102623 1356629.875 132.107086 12481.633789 135.055084 25746.509766 137.070404 13651.193359 141.065689 272778.78125 153.06572 2103577.25 159.340637 11345.295898 170.190002 96559.25 184.206055 320241.6875 196.205566 31226.826172 208.206818 64028.558594 210.22139 20634.576172 214.180969 21634.220703 225.232452 130025.304688 235.21521 58444.398438 264.243164 211996.15625 266.181885 40497.542969 266.199554 141128.125 266.211212 106887.476562 266.258759 19643246.0 266.304688 107857.5625 266.31839 136477.9375 266.335083 52763.042969 266.352142 21200.75 292.237854 500423.4375 310.107697 27893.611328 310.152832 46554.558594 310.173523 148429.390625 310.188446 92641.804688 310.248413 20391900.0 310.307495 141955.125 310.322723 148198.640625 310.34491 52429.503906 310.407806 19315.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016351553 PEPMASS=232.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_decanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCSC INCHI=InChI=1S/C13H29NS/c1-3-4-5-6-7-8-9-10-11-14-12-13-15-2/h14H,3-13H2,1-2H3 INCHIAUX=DIXQORIMHVEVBE-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351553 SCANS=8526 52.534019 17481.095703 53.16581 17955.416016 53.584141 17233.4375 57.070782 28023.851562 58.653831 19654.896484 60.665138 19747.759766 61.011532 70475.242188 61.859348 18927.074219 75.018227 68098.25 75.027023 11802005.0 75.033836 48173.851562 75.035896 90619.023438 79.416351 20320.962891 91.089973 20709.152344 92.548347 54100.074219 92.554283 55188.808594 92.973083 25117.96875 93.740051 22650.599609 100.001106 27720.492188 140.030502 21349.767578 161.063599 22245.746094 172.20578 917235.125 179.662766 22601.265625 184.205856 174432.859375 193.343063 22162.669922 198.221741 24629.441406 204.17746 30250.587891 204.61348 28980.34375 232.209137 3601510.5 232.254929 118337.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016351554 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_decanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18-16(2)19/h17H,3-15H2,1-2H3,(H,18,19) INCHIAUX=XLJYCEKAQXLEOG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351554 SCANS=8527 55.055531 12213.426758 57.071171 8870.180664 57.205231 10228.744141 60.04546 19778.314453 67.817513 26822.052734 72.04512 253989.328125 72.081497 355752.875 72.085548 15311.904297 92.548599 33778.558594 92.554573 26105.664062 101.125427 10237.336914 114.091599 3652483.5 114.12793 19162.400391 127.047791 13910.518555 131.117477 16449.230469 158.19014 136237.90625 160.911133 11858.47168 170.190231 47480.914062 198.221924 26430.544922 211.22496 17365.160156 212.23703 1634428.875 225.240036 93685.828125 254.247726 137553.359375 271.160889 17020.083984 271.213318 102738.484375 271.225067 85187.484375 271.274048 12868005.0 271.321899 44973.570312 271.33551 84374.210938 271.352539 28188.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016351555 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_decanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18-16(2)19/h17H,3-15H2,1-2H3,(H,18,19) INCHIAUX=XLJYCEKAQXLEOG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351555 SCANS=8528 58.065979 3397.148926 72.04512 15878.133789 72.077721 3653.190186 72.081482 43739.3125 76.076317 19436.472656 92.548637 2281.125244 92.553726 5019.816406 114.091591 535034.5625 114.127968 3317.642334 131.117889 882424.0 158.190216 7387.754395 198.221466 5363.79541 206.962463 2222.868896 212.236984 84516.71875 225.240692 5487.02002 254.247406 7812.151367 271.212677 10429.458984 271.274048 704453.5 271.319214 9351.313477 285.430725 2668.334961 END IONS BEGIN IONS TITLE=CCMSLIB00016351556 PEPMASS=271.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_decanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C16H34N2O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18-16(2)19/h17H,3-15H2,1-2H3,(H,18,19) INCHIAUX=XLJYCEKAQXLEOG-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:4650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351556 SCANS=8529 51.823109 1356.317505 52.47068 1693.828857 53.050228 1467.752075 56.274101 1558.518677 63.63821 1605.264893 63.7052 1846.025635 72.081108 2155.495605 72.126541 2138.078369 72.995842 1789.76001 81.07016 2387.650391 89.292664 1795.615479 92.553673 3019.93457 114.091522 23466.585938 119.085228 2011.687256 122.072403 2127.450439 147.117157 2755.682373 182.763519 1839.032837 185.117874 1914.632568 201.701889 2357.547119 212.237152 7110.723633 230.01001 2611.312988 268.697906 2272.576172 271.121918 4008.626465 271.158295 3264.725586 271.186584 2269.833496 271.243958 3424.916504 271.274139 104754.429688 271.317749 11425.633789 END IONS BEGIN IONS TITLE=CCMSLIB00016351557 PEPMASS=216.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCO INCHI=InChI=1S/C13H29NO/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15/h14-15H,2-13H2,1H3 INCHIAUX=JTVAIENGRBHJPO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351557 SCANS=8530 51.567188 56243.628906 52.26199 56293.304688 54.056881 474486.90625 57.070751 904233.4375 58.06601 1589392.75 58.068611 71731.054688 59.153042 54736.675781 71.086304 632935.1875 72.081573 322959.0625 76.076408 2394647.0 85.101791 752117.625 88.076393 114785.460938 90.621948 57606.5 92.552322 321118.46875 102.37429 59588.792969 114.091164 337278.375 115.094627 241761.875 156.174301 71591.703125 157.1772 94247.335938 158.190125 315528.46875 170.190369 1894617.75 198.221542 10032242.0 214.69725 107491.460938 216.15239 134164.921875 216.163803 324427.6875 216.17627 666671.375 216.188812 1914378.75 216.19754 1571325.875 216.232101 247338768.0 216.266846 1089462.75 216.275696 1704843.5 216.288376 516585.375 216.300186 254756.671875 216.313644 158268.015625 216.323761 192378.890625 217.783173 76458.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016351558 PEPMASS=216.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_decanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCO INCHI=InChI=1S/C13H29NO/c1-2-3-4-5-6-7-8-9-11-14-12-10-13-15/h14-15H,2-13H2,1H3 INCHIAUX=JTVAIENGRBHJPO-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351558 SCANS=8531 54.057041 159914.9375 55.055321 21418.007812 57.068039 43823.449219 57.070709 558059.3125 57.07349 41397.078125 58.06599 917722.375 58.068951 36780.199219 59.639561 16326.912109 65.675972 16428.951172 69.070488 20809.992188 70.066116 22098.65625 71.082443 23117.443359 71.08625 336062.125 72.081444 125157.820312 73.301659 18564.951172 76.076378 1502316.625 76.080948 38837.511719 83.085762 20582.677734 85.101738 472531.0625 87.026741 26720.410156 88.072243 22344.167969 88.077057 64219.617188 92.553383 73257.78125 114.091087 30366.601562 153.128067 23609.746094 156.174484 59029.160156 158.189941 150303.546875 170.190231 893899.5625 174.204391 32170.044922 198.221497 4471099.0 199.151031 283778.03125 214.695175 27116.863281 214.715439 31716.804688 216.150711 128024.820312 216.163544 98605.6875 216.175934 191385.453125 216.188766 676388.5 216.197266 566745.3125 216.23204 96206744.0 216.266022 395521.53125 216.275681 717144.4375 216.287872 321112.15625 216.300247 105698.976562 216.312943 35238.4375 216.325134 109456.46875 217.763718 22514.845703 217.784927 28443.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016351559 PEPMASS=229.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCN INCHI=InChI=1S/C14H32N2/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15/h16H,2-15H2,1H3 INCHIAUX=PSGJNDUQYKVZNC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351559 SCANS=8532 50.838131 218278.703125 53.05862 661982.9375 57.070961 513689.1875 58.065941 343205.125 71.086433 358539.84375 72.063629 334053.84375 72.073097 1263396.75 72.08152 165472928.0 72.089737 1165556.375 84.077766 376078.53125 84.082413 747042.9375 85.101913 470675.25 92.54879 694216.5625 105.209908 261761.0 111.095078 319981.75 140.112305 287503.21875 145.328979 280747.3125 158.190262 5309923.0 181.715988 285661.75 212.146744 363125.375 212.19426 2291503.25 212.237061 335322624.0 212.279221 1896700.0 229.263611 87334952.0 229.310486 414653.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351560 PEPMASS=229.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_decanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNCCCCN INCHI=InChI=1S/C14H32N2/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15/h16H,2-15H2,1H3 INCHIAUX=PSGJNDUQYKVZNC-UHFFFAOYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:4804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351560 SCANS=8533 57.054569 1519.895752 62.509571 1453.512085 65.398514 1816.479126 72.081619 15423.043945 90.976608 2358.398193 92.554176 2055.157959 106.533203 1757.847412 169.276581 1807.693359 188.50798 1813.659058 212.237015 32618.197266 215.770309 2236.030518 229.232346 5888.403809 229.264786 22046.287109 231.2267 1830.078247 END IONS BEGIN IONS TITLE=CCMSLIB00016351561 PEPMASS=302.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-3-5-6-7-8-9-10-11-12-17-15(16(18)19)14-20-13-4-2/h4,15,17H,2-3,5-14H2,1H3,(H,18,19)/t15-/m0/s1 INCHIAUX=IWTGSENULMNENX-HNNXBMFYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351561 SCANS=8534 56.050339 10703.446289 57.070709 27881.582031 58.995869 37249.53125 59.265339 11196.518555 65.364227 13213.374023 69.070763 14500.253906 70.06588 25572.962891 71.086281 12272.893555 72.995293 14766.269531 73.002853 58160.519531 73.011398 8749837.0 73.018181 46251.460938 73.019867 79578.859375 73.022247 19489.101562 73.02932 31141.490234 75.552399 15397.598633 76.022278 19196.378906 79.105583 12203.756836 79.742149 10335.615234 83.086082 12161.697266 85.101677 25303.537109 86.990471 103378.796875 88.022232 38413.125 88.039993 61072.410156 90.038048 16689.716797 92.548302 20793.617188 92.554314 29932.724609 99.026627 121564.992188 118.769547 12713.994141 120.011909 12556.351562 144.986313 23953.367188 145.00116 54500.339844 145.007751 140429.5625 145.012787 109848.78125 145.031738 20634404.0 145.050797 122252.492188 145.055496 152725.78125 145.062698 44049.4375 145.068909 27066.910156 145.075531 17928.355469 158.190247 637744.75 158.203583 25441.792969 170.190353 192809.296875 179.63797 11917.90332 182.189957 59185.621094 210.441696 13687.957031 214.16217 764054.1875 214.179459 32605.599609 216.177887 127483.921875 228.195679 573173.4375 256.209869 77049.601562 260.167542 568353.5625 302.214478 5295273.0 302.284668 39904.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016351562 PEPMASS=302.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_decanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-3-5-6-7-8-9-10-11-12-17-15(16(18)19)14-20-13-4-2/h4,15,17H,2-3,5-14H2,1H3,(H,18,19)/t15-/m0/s1 INCHIAUX=IWTGSENULMNENX-HNNXBMFYSA-N PUBMED=decanal_Amine_batch5_P5_B11.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351562 SCANS=8535 51.488571 34382.976562 52.108829 43422.277344 56.050331 53274.738281 57.070919 60671.96875 58.99588 100963.132812 66.500313 40838.671875 70.028061 43539.9375 70.06604 48615.117188 71.086891 42515.328125 73.003166 73038.765625 73.011368 15773430.0 73.02932 52379.339844 86.990677 154147.40625 88.022247 48051.617188 88.039932 158994.421875 92.552338 144960.0 95.060928 169372.265625 99.026711 198647.71875 128.397552 42872.191406 130.311462 45154.804688 133.0345 306594.59375 145.007828 313986.4375 145.012985 159466.53125 145.031693 39221324.0 145.055374 259952.1875 158.190155 1229423.625 170.190353 398042.9375 182.189804 87567.960938 206.564453 47269.242188 214.16217 1519080.375 214.181992 120538.617188 216.177734 268599.03125 228.173401 54184.863281 228.195587 1001109.5 231.139679 47174.210938 242.285019 67330.195312 245.542908 51971.710938 256.207214 108466.851562 260.167572 1116491.0 276.451294 45764.445312 289.131348 54539.320312 302.214355 10693444.0 302.272827 95827.335938 302.282654 107554.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016351563 PEPMASS=131.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNNC(C)=O INCHI=InChI=1S/C5H10N2O2/c1-4(8)3-6-7-5(2)9/h6H,3H2,1-2H3,(H,7,9) INCHIAUX=ZRHKPUWGROKHEU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351563 SCANS=8536 51.348 1142.751709 60.042351 1596.061523 60.045189 24944.169922 72.045021 2569.127197 72.081291 1769.463501 72.164078 1299.575195 76.900467 1504.23584 84.133873 1257.56543 85.076637 10111.449219 86.035423 2799.45874 86.060387 4260.908203 86.096748 5433.915527 92.551247 1521.346313 100.112511 1574.2948 114.09156 2337.3479 131.081039 2233.83667 131.089996 2427.256836 131.117599 4840.486816 131.162247 9233.307617 137.85762 1336.131104 END IONS BEGIN IONS TITLE=CCMSLIB00016351564 PEPMASS=131.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(C)C=O INCHI=InChI=1S/C5H10N2O2/c1-4(3-8)6-7-5(2)9/h3-4,6H,1-2H3,(H,7,9) INCHIAUX=XYSJOEZDPVQMQK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:53 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351564 SCANS=8537 51.348 1142.751709 60.042351 1596.061523 60.045189 24944.169922 72.045021 2569.127197 72.081291 1769.463501 72.164078 1299.575195 76.900467 1504.23584 84.133873 1257.56543 85.076637 10111.449219 86.035423 2799.45874 86.060387 4260.908203 86.096748 5433.915527 92.551247 1521.346313 100.112511 1574.2948 114.09156 2337.3479 131.081039 2233.83667 131.089996 2427.256836 131.117599 4840.486816 131.162247 9233.307617 137.85762 1336.131104 END IONS BEGIN IONS TITLE=CCMSLIB00016351565 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)Nc1ccc(O)cc1 INCHI=InChI=1S/C9H11NO2/c1-7(6-11)10-8-2-4-9(12)5-3-8/h2-7,10,12H,1H3 INCHIAUX=YMZOEOWDTYVVGT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351565 SCANS=8538 50.84901 48077.785156 51.094158 50823.378906 59.707729 50884.800781 65.039627 65763.3125 80.050194 69742.710938 86.708229 58390.582031 88.927589 61018.675781 93.070091 67284.75 94.065453 134537.0 103.054573 223446.875 106.065727 103844.539062 107.073036 105297.640625 108.044601 562481.1875 109.04464 63519.441406 109.052467 4117844.75 120.045174 65695.484375 120.080887 9286538.0 121.065193 78780.953125 122.053078 63809.234375 122.060051 5157896.0 123.067833 421616.65625 124.07608 322680.84375 130.064789 142861.640625 131.049042 1305437.25 133.052139 288418.125 135.103958 119652.5 136.075577 1557041.375 136.309006 81377.101562 137.036835 121575.914062 137.048904 128204.210938 137.061386 730318.25 137.066483 518846.25 137.083389 99291160.0 137.100906 557067.3125 137.10527 647985.5625 137.111862 229028.84375 137.124008 146138.828125 137.864655 122495.773438 138.091187 3578004.0 148.07547 10325446.0 148.112671 108893.335938 150.091003 86290.734375 151.098999 11616564.0 165.088211 67084.570312 166.06369 126879.507812 166.086166 6731616.0 166.09903 431603.71875 166.122452 71221304.0 166.14595 347937.46875 166.151443 456382.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016351566 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)Nc1ccc(O)cc1 INCHI=InChI=1S/C9H11NO2/c1-7(6-11)10-8-2-4-9(12)5-3-8/h2-7,10,12H,1H3 INCHIAUX=YMZOEOWDTYVVGT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351566 SCANS=8539 51.023788 5784.444336 52.70845 4689.443848 53.03949 18015.101562 58.06596 11903.726562 65.039413 11464.814453 67.054871 7680.139648 72.334122 4903.004883 76.04702 5197.198242 77.035294 5201.796875 77.039513 23056.121094 79.054893 15417.532227 80.308678 5853.064453 81.403702 5903.419434 82.138893 5561.082031 89.1651 5492.447754 91.054649 5945.302734 92.049828 14633.103516 92.548553 7442.68457 92.553429 14236.449219 93.033623 10266.267578 94.060806 3333.215332 94.065529 313755.1875 95.049553 1330204.0 100.81057 5177.975586 103.05423 21994.058594 105.045113 40217.457031 106.065689 5426.548828 108.044571 49791.945312 109.052422 231415.796875 109.060066 7274.167969 111.043961 30860.976562 120.044449 47325.566406 120.080872 478262.3125 120.090057 6764.095703 121.064758 6674.611816 122.021393 11362.916992 122.04155 62872.738281 122.045807 51306.371094 122.060089 10415747.0 122.074699 53722.351562 122.07856 70878.265625 122.088493 11930.445312 122.093849 10962.301758 123.068237 13782.035156 124.075729 14440.397461 125.078957 8116.348633 130.064987 12265.230469 131.049042 74581.078125 133.052216 28180.945312 136.075378 50936.199219 137.061523 20285.673828 137.066544 16891.417969 137.083328 3412440.25 137.10495 23392.076172 137.111343 9317.74707 138.09111 118523.007812 148.039642 13283.131836 148.075439 650938.3125 148.11174 78951.195312 151.086334 9839.008789 151.098984 361488.03125 166.086044 621615.8125 166.098328 19884.802734 166.122391 2578917.0 166.151382 19224.517578 END IONS BEGIN IONS TITLE=CCMSLIB00016351567 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNc1ccc(O)cc1 INCHI=InChI=1S/C9H11NO2/c1-7(11)6-10-8-2-4-9(12)5-3-8/h2-5,10,12H,6H2,1H3 INCHIAUX=OPBWOAMLSQUHAH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351567 SCANS=8540 50.84901 48077.785156 51.094158 50823.378906 59.707729 50884.800781 65.039627 65763.3125 80.050194 69742.710938 86.708229 58390.582031 88.927589 61018.675781 93.070091 67284.75 94.065453 134537.0 103.054573 223446.875 106.065727 103844.539062 107.073036 105297.640625 108.044601 562481.1875 109.04464 63519.441406 109.052467 4117844.75 120.045174 65695.484375 120.080887 9286538.0 121.065193 78780.953125 122.053078 63809.234375 122.060051 5157896.0 123.067833 421616.65625 124.07608 322680.84375 130.064789 142861.640625 131.049042 1305437.25 133.052139 288418.125 135.103958 119652.5 136.075577 1557041.375 136.309006 81377.101562 137.036835 121575.914062 137.048904 128204.210938 137.061386 730318.25 137.066483 518846.25 137.083389 99291160.0 137.100906 557067.3125 137.10527 647985.5625 137.111862 229028.84375 137.124008 146138.828125 137.864655 122495.773438 138.091187 3578004.0 148.07547 10325446.0 148.112671 108893.335938 150.091003 86290.734375 151.098999 11616564.0 165.088211 67084.570312 166.06369 126879.507812 166.086166 6731616.0 166.09903 431603.71875 166.122452 71221304.0 166.14595 347937.46875 166.151443 456382.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016351568 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNc1ccc(O)cc1 INCHI=InChI=1S/C9H11NO2/c1-7(11)6-10-8-2-4-9(12)5-3-8/h2-5,10,12H,6H2,1H3 INCHIAUX=OPBWOAMLSQUHAH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351568 SCANS=8541 51.023788 5784.444336 52.70845 4689.443848 53.03949 18015.101562 58.06596 11903.726562 65.039413 11464.814453 67.054871 7680.139648 72.334122 4903.004883 76.04702 5197.198242 77.035294 5201.796875 77.039513 23056.121094 79.054893 15417.532227 80.308678 5853.064453 81.403702 5903.419434 82.138893 5561.082031 89.1651 5492.447754 91.054649 5945.302734 92.049828 14633.103516 92.548553 7442.68457 92.553429 14236.449219 93.033623 10266.267578 94.060806 3333.215332 94.065529 313755.1875 95.049553 1330204.0 100.81057 5177.975586 103.05423 21994.058594 105.045113 40217.457031 106.065689 5426.548828 108.044571 49791.945312 109.052422 231415.796875 109.060066 7274.167969 111.043961 30860.976562 120.044449 47325.566406 120.080872 478262.3125 120.090057 6764.095703 121.064758 6674.611816 122.021393 11362.916992 122.04155 62872.738281 122.045807 51306.371094 122.060089 10415747.0 122.074699 53722.351562 122.07856 70878.265625 122.088493 11930.445312 122.093849 10962.301758 123.068237 13782.035156 124.075729 14440.397461 125.078957 8116.348633 130.064987 12265.230469 131.049042 74581.078125 133.052216 28180.945312 136.075378 50936.199219 137.061523 20285.673828 137.066544 16891.417969 137.083328 3412440.25 137.10495 23392.076172 137.111343 9317.74707 138.09111 118523.007812 148.039642 13283.131836 148.075439 650938.3125 148.11174 78951.195312 151.086334 9839.008789 151.098984 361488.03125 166.086044 621615.8125 166.098328 19884.802734 166.122391 2578917.0 166.151382 19224.517578 END IONS BEGIN IONS TITLE=CCMSLIB00016351569 PEPMASS=406.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H23N3O5S/c1-10(9-23)20-12(11-7-5-4-6-8-11)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h4-10,12-14,17,20H,1-3H3,(H,21,24)(H,26,27)/t10?,12-,13-,14+,17-/m1/s1 INCHIAUX=SVBOLKJLJNSIBD-UBKAYBKGSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351569 SCANS=8542 56.05022 2757.616211 62.927601 2675.455322 70.065872 18012.380859 72.04496 17076.146484 73.052719 6297.158203 74.006348 3160.418945 74.056549 4251.351074 74.060699 91710.914062 74.097092 17362.427734 77.604797 2478.551025 84.04483 5114.765625 91.054451 15037.928711 91.589111 2646.426025 92.547913 3675.143555 92.553162 8569.806641 96.044594 5204.501953 106.065331 93782.5 112.050423 9077.802734 114.00103 82357.5 114.037247 17778.619141 114.05497 3831.740967 117.069992 5825.816406 118.041634 6997.469238 118.065201 37532.554688 120.080879 7074.19043 121.010597 8821.636719 122.059921 2834.793945 126.037437 4575.931152 128.052628 4666.634766 129.069458 3079.549072 130.064713 4520.12207 132.080551 4317.801758 134.096085 4209.516602 136.075378 21636.021484 137.070969 9755.273438 144.080658 14227.768555 146.060074 19798.15625 147.02562 7210.72168 147.080032 3339.647949 150.091507 4252.810059 153.709259 3390.952393 154.266525 2976.081543 158.09671 3290.983154 160.042465 141946.953125 160.055878 5752.411621 162.03743 9781.479492 162.063019 11104.010742 162.09108 1436565.125 162.113922 9457.024414 162.127396 432908.5 163.094131 6211.365234 164.039551 6025.07959 164.052567 83488.03125 165.065903 28526.775391 167.081528 4228.286621 168.047714 36678.292969 174.039429 5162.666504 174.054688 93255.046875 176.070297 35354.191406 183.07547 4335.986328 187.053543 7480.135254 189.068985 48325.039062 190.031754 4730.791016 190.085403 9105.791016 191.999512 3412.762207 192.021347 3983.529541 192.047485 238364.015625 192.066101 3985.312012 193.06015 15895.928711 194.557404 2890.295166 200.107193 4530.949219 201.101837 5803.883789 211.070923 33171.671875 215.047729 7238.991699 218.027328 12815.711914 219.149719 8203.048828 229.097672 14611.102539 230.081482 6501.866699 231.149124 3556.737305 236.037079 4909.623047 247.108017 9220.005859 248.073059 8440.857422 254.120255 44023.691406 257.164307 4330.024902 259.089844 16216.301758 285.162628 9152.612305 286.117981 6552.772949 287.082397 3721.879395 289.099457 5100.447266 290.196838 7910.858398 305.095856 17610.986328 333.090363 10220.486328 356.175507 3926.98584 388.174072 11279.295898 389.113678 4135.55957 406.063934 4694.876953 406.140106 108136.039062 406.180023 174015.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016351570 PEPMASS=406.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H23N3O5S/c1-10(23)9-20-12(11-7-5-4-6-8-11)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h4-8,12-14,17,20H,9H2,1-3H3,(H,21,24)(H,26,27)/t12-,13-,14+,17-/m1/s1 INCHIAUX=LDZSCQBRJLEVKL-VWPFQQQWSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351570 SCANS=8543 56.05022 2757.616211 62.927601 2675.455322 70.065872 18012.380859 72.04496 17076.146484 73.052719 6297.158203 74.006348 3160.418945 74.056549 4251.351074 74.060699 91710.914062 74.097092 17362.427734 77.604797 2478.551025 84.04483 5114.765625 91.054451 15037.928711 91.589111 2646.426025 92.547913 3675.143555 92.553162 8569.806641 96.044594 5204.501953 106.065331 93782.5 112.050423 9077.802734 114.00103 82357.5 114.037247 17778.619141 114.05497 3831.740967 117.069992 5825.816406 118.041634 6997.469238 118.065201 37532.554688 120.080879 7074.19043 121.010597 8821.636719 122.059921 2834.793945 126.037437 4575.931152 128.052628 4666.634766 129.069458 3079.549072 130.064713 4520.12207 132.080551 4317.801758 134.096085 4209.516602 136.075378 21636.021484 137.070969 9755.273438 144.080658 14227.768555 146.060074 19798.15625 147.02562 7210.72168 147.080032 3339.647949 150.091507 4252.810059 153.709259 3390.952393 154.266525 2976.081543 158.09671 3290.983154 160.042465 141946.953125 160.055878 5752.411621 162.03743 9781.479492 162.063019 11104.010742 162.09108 1436565.125 162.113922 9457.024414 162.127396 432908.5 163.094131 6211.365234 164.039551 6025.07959 164.052567 83488.03125 165.065903 28526.775391 167.081528 4228.286621 168.047714 36678.292969 174.039429 5162.666504 174.054688 93255.046875 176.070297 35354.191406 183.07547 4335.986328 187.053543 7480.135254 189.068985 48325.039062 190.031754 4730.791016 190.085403 9105.791016 191.999512 3412.762207 192.021347 3983.529541 192.047485 238364.015625 192.066101 3985.312012 193.06015 15895.928711 194.557404 2890.295166 200.107193 4530.949219 201.101837 5803.883789 211.070923 33171.671875 215.047729 7238.991699 218.027328 12815.711914 219.149719 8203.048828 229.097672 14611.102539 230.081482 6501.866699 231.149124 3556.737305 236.037079 4909.623047 247.108017 9220.005859 248.073059 8440.857422 254.120255 44023.691406 257.164307 4330.024902 259.089844 16216.301758 285.162628 9152.612305 286.117981 6552.772949 287.082397 3721.879395 289.099457 5100.447266 290.196838 7910.858398 305.095856 17610.986328 333.090363 10220.486328 356.175507 3926.98584 388.174072 11279.295898 389.113678 4135.55957 406.063934 4694.876953 406.140106 108136.039062 406.180023 174015.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016351571 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCC(C)=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(12)7-11-9-3-5-10(13-2)6-4-9/h3-6,11H,7H2,1-2H3 INCHIAUX=XCCVAWBXMJRFPM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351571 SCANS=8544 56.050381 560374.125 67.055267 113747.773438 67.953857 123588.890625 77.039597 155756.6875 78.676003 135557.515625 80.050201 239672.703125 86.060501 136978.109375 91.054527 220386.5625 92.551949 297526.09375 93.034401 163588.828125 94.065872 176177.15625 98.479828 130253.109375 98.682281 126965.828125 100.83931 137985.71875 105.07045 196399.03125 107.049149 854959.0625 108.044746 944512.0 117.070129 304379.96875 117.428543 164268.375 118.065392 217426.453125 120.044403 2137532.0 120.080643 1159505.75 121.064758 202057.640625 122.060081 8801503.0 123.049072 478613.5 123.067917 71768488.0 131.049286 488625.25 131.072601 256789.65625 132.044342 200020.28125 133.052017 300614.75 133.064926 280587.84375 134.059921 3987914.25 134.096283 1177402.0 136.075378 160500.046875 137.083267 814084.125 144.080765 701106.25 145.064606 976018.5 145.087921 164992.25 146.059875 387460.375 147.058273 143895.34375 147.067703 8594033.0 149.059006 347214.4375 160.074738 345953.28125 161.098373 262354.875 162.038635 225777.765625 162.055115 434600.90625 162.062866 1588966.25 162.068573 1012735.5625 162.091095 197028208.0 162.11351 1280807.625 162.119049 1351030.75 162.127731 565465.0 162.151337 216668.125 163.094009 317718.375 165.078171 1542070.0 176.285934 142762.03125 178.940002 240318.34375 180.068466 1165735.875 180.075745 488269.09375 180.101593 148604240.0 180.128052 778129.0625 180.135056 1343043.75 180.219849 151692.59375 181.274399 201722.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016351572 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(C)C=O)cc1 INCHI=InChI=1S/C10H13NO2/c1-8(7-12)11-9-3-5-10(13-2)6-4-9/h3-8,11H,1-2H3 INCHIAUX=OCGASSZAHDLXCU-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351572 SCANS=8545 56.050381 560374.125 67.055267 113747.773438 67.953857 123588.890625 77.039597 155756.6875 78.676003 135557.515625 80.050201 239672.703125 86.060501 136978.109375 91.054527 220386.5625 92.551949 297526.09375 93.034401 163588.828125 94.065872 176177.15625 98.479828 130253.109375 98.682281 126965.828125 100.83931 137985.71875 105.07045 196399.03125 107.049149 854959.0625 108.044746 944512.0 117.070129 304379.96875 117.428543 164268.375 118.065392 217426.453125 120.044403 2137532.0 120.080643 1159505.75 121.064758 202057.640625 122.060081 8801503.0 123.049072 478613.5 123.067917 71768488.0 131.049286 488625.25 131.072601 256789.65625 132.044342 200020.28125 133.052017 300614.75 133.064926 280587.84375 134.059921 3987914.25 134.096283 1177402.0 136.075378 160500.046875 137.083267 814084.125 144.080765 701106.25 145.064606 976018.5 145.087921 164992.25 146.059875 387460.375 147.058273 143895.34375 147.067703 8594033.0 149.059006 347214.4375 160.074738 345953.28125 161.098373 262354.875 162.038635 225777.765625 162.055115 434600.90625 162.062866 1588966.25 162.068573 1012735.5625 162.091095 197028208.0 162.11351 1280807.625 162.119049 1351030.75 162.127731 565465.0 162.151337 216668.125 163.094009 317718.375 165.078171 1542070.0 176.285934 142762.03125 178.940002 240318.34375 180.068466 1165735.875 180.075745 488269.09375 180.101593 148604240.0 180.128052 778129.0625 180.135056 1343043.75 180.219849 151692.59375 181.274399 201722.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016351573 PEPMASS=420.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C13H18N5O9P/c1-5(2-19)15-13-16-10-7(11(22)17-13)14-4-18(10)12-9(21)8(20)6(27-12)3-26-28(23,24)25/h2,4-6,8-9,12,20-21H,3H2,1H3,(H2,23,24,25)(H2,15,16,17,22)/t5?,6-,8-,9-,12-/m1/s1 INCHIAUX=SOBSKUQLWFWMJQ-NRJACJQQSA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351573 SCANS=8546 55.36063 2517.214111 55.38715 1868.071411 57.077469 2102.057373 58.028419 1957.32251 62.205811 2108.539795 66.221153 2410.562012 97.028679 8893.556641 150.090881 3846.624756 157.815918 2286.206055 159.516495 2400.54126 190.072052 104163.1875 208.041809 3811.449219 208.082596 478499.125 264.039124 2662.112061 377.446564 2754.06958 END IONS BEGIN IONS TITLE=CCMSLIB00016351574 PEPMASS=420.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C13H18N5O9P/c1-5(19)2-14-13-16-10-7(11(22)17-13)15-4-18(10)12-9(21)8(20)6(27-12)3-26-28(23,24)25/h4,6,8-9,12,20-21H,2-3H2,1H3,(H2,23,24,25)(H2,14,16,17,22)/t6-,8-,9-,12-/m1/s1 INCHIAUX=RGOPRIHSRIDOPQ-WOUKDFQISA-N PUBMED=pyruvaldehyde_Amine_batch4_P4_A3.mzML:scan:2855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351574 SCANS=8547 55.36063 2517.214111 55.38715 1868.071411 57.077469 2102.057373 58.028419 1957.32251 62.205811 2108.539795 66.221153 2410.562012 97.028679 8893.556641 150.090881 3846.624756 157.815918 2286.206055 159.516495 2400.54126 190.072052 104163.1875 208.041809 3811.449219 208.082596 478499.125 264.039124 2662.112061 377.446564 2754.06958 END IONS BEGIN IONS TITLE=CCMSLIB00016351575 PEPMASS=247.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC1(C(=O)O)CCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c1-7(2)8(9(13)14)12-11(10(15)16)5-3-4-6-11/h7-8,12H,3-6H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=NOXVVUIWEWONGD-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351575 SCANS=8548 55.778881 1804.864258 55.995171 1913.902466 62.801788 1574.456421 68.180008 2416.046387 70.065742 4328.617676 72.081497 5140.280762 75.02697 2364.796631 79.39183 1815.539307 83.060837 2779.642578 84.08123 2570.705566 86.096939 5022.223145 87.092178 3066.361572 92.551804 3659.294189 99.09198 2720.504395 102.752663 1916.347534 107.06076 4362.497559 117.039124 2014.248413 122.933693 2157.031982 124.086983 554327.5 124.094299 9427.092773 130.068405 3430.474854 132.080688 3008.760742 132.101715 2543.18457 141.047836 3458.209473 141.138428 81429.648438 141.14949 2768.683594 146.104828 4220.462891 148.086838 26441.302734 155.154053 365725.1875 165.113159 16518.189453 170.027695 2434.366211 175.57634 2206.60083 184.042923 2222.136475 187.053574 6915.859375 187.143707 27959.382812 189.11261 9497.049805 201.069321 4300.099609 201.159515 315039.34375 202.576141 2473.891357 206.138779 12848.310547 230.046875 2773.45459 245.146042 4056.257324 247.074677 31780.751953 247.165192 93937.328125 247.202179 3049.598389 END IONS BEGIN IONS TITLE=CCMSLIB00016351576 PEPMASS=178.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCS)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-5(2)6(7(9)10)8-3-4-11/h5-6,8,11H,3-4H2,1-2H3,(H,9,10) INCHIAUX=JUSQCDNVRUIMNJ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351576 SCANS=8549 55.055038 80967.757812 57.07077 40352.949219 58.99564 17498.71875 59.644581 16938.388672 61.006939 23783.845703 61.011478 1877041.25 61.016029 25801.433594 68.257988 18130.652344 70.065887 45178.148438 72.07312 47633.417969 72.08149 5892992.5 74.097214 129963.226562 76.022141 29801.285156 79.969879 15268.931641 86.097122 24193.894531 86.99041 96705.554688 92.552094 29552.960938 98.097519 17359.974609 105.000641 143003.109375 115.058022 41560.136719 116.070877 210328.265625 118.086403 4498008.0 122.02726 74241.5625 130.122192 20245.835938 132.063766 36766.722656 132.068512 26206.957031 132.084106 1927894.75 144.101685 54721.273438 153.429474 19212.271484 161.078629 43805.46875 178.089432 2254225.75 197.43866 16877.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351577 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-4(2)6(8(12)13)9-5(3-14)7(10)11/h4-6,9,14H,3H2,1-2H3,(H,10,11)(H,12,13) INCHIAUX=TXCGAQJGOUHTRN-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:3657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351577 SCANS=8550 50.292622 1398.108398 56.71381 1819.974976 58.06583 1772.363525 61.195789 1377.019165 69.428818 1804.120483 71.854218 1603.218872 72.081497 11201.180664 77.840958 1695.461426 86.990517 2440.758545 87.026672 8045.437012 96.008507 1681.732056 105.000809 3901.693359 107.049202 12588.539062 116.087753 3044.836914 117.652924 1811.903076 118.086304 7967.685059 130.068375 22456.390625 132.08078 17017.140625 144.080902 3620.164062 144.609772 1976.430176 153.272873 1806.444702 158.062576 3210.803711 159.047302 30376.291016 164.106842 5193.640625 176.058884 2145.565918 176.073669 112404.351562 176.106491 6034.929688 176.123535 2107.524902 194.116714 4508.400879 222.080322 14027.307617 222.111847 46957.8125 222.129211 3905.56665 228.047501 1931.011353 238.124298 3781.121826 END IONS BEGIN IONS TITLE=CCMSLIB00016351578 PEPMASS=341.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S2/c1-5(2)8(11(18)19)13-7(10(16)17)4-21-20-3-6(12)9(14)15/h5-8,13H,3-4,12H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t6?,7-,8?/m0/s1 INCHIAUX=FJWHPLHXBBIHPW-WTIBDHCWSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351578 SCANS=8551 51.500599 1749.606079 55.27145 1920.643555 72.081284 1974.841919 74.006477 2163.758057 74.024277 12824.064453 82.010147 1837.88208 92.551224 3082.973877 95.608543 2280.089844 96.080994 2598.715332 98.096497 7175.992188 112.246559 2681.820801 114.030998 2994.168457 118.086456 17077.8125 120.01152 26065.349609 122.027687 2775.445801 123.326103 2207.339844 128.052658 11728.134766 128.070251 4288.150879 138.882843 2202.796875 142.086105 72755.96875 151.983215 68519.359375 151.995407 3095.037109 153.99913 5493.828125 154.411636 2696.02417 174.058182 158405.171875 174.074722 10948.982422 177.389679 2729.94873 188.091705 11574.000977 220.063416 186359.1875 221.294006 2152.934326 222.079376 18317.292969 237.090134 2561.502197 254.051102 3551.33252 295.077576 28249.560547 341.082916 71651.460938 341.122498 4966.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016351579 PEPMASS=341.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S2/c1-5(2)8(11(18)19)13-7(10(16)17)4-21-20-3-6(12)9(14)15/h5-8,13H,3-4,12H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t6-,7?,8?/m0/s1 INCHIAUX=FJWHPLHXBBIHPW-KKMMWDRVSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351579 SCANS=8552 51.500599 1749.606079 55.27145 1920.643555 72.081284 1974.841919 74.006477 2163.758057 74.024277 12824.064453 82.010147 1837.88208 92.551224 3082.973877 95.608543 2280.089844 96.080994 2598.715332 98.096497 7175.992188 112.246559 2681.820801 114.030998 2994.168457 118.086456 17077.8125 120.01152 26065.349609 122.027687 2775.445801 123.326103 2207.339844 128.052658 11728.134766 128.070251 4288.150879 138.882843 2202.796875 142.086105 72755.96875 151.983215 68519.359375 151.995407 3095.037109 153.99913 5493.828125 154.411636 2696.02417 174.058182 158405.171875 174.074722 10948.982422 177.389679 2729.94873 188.091705 11574.000977 220.063416 186359.1875 221.294006 2152.934326 222.079376 18317.292969 237.090134 2561.502197 254.051102 3551.33252 295.077576 28249.560547 341.082916 71651.460938 341.122498 4966.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016351580 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3-5,9H2,1-2H3,(H,11,12) INCHIAUX=GTGCBTOZVGDHTF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351580 SCANS=8553 58.065971 525237.0 58.141918 16867.712891 82.863113 23881.761719 84.081467 37830.730469 86.09697 1485679.0 86.104729 27625.662109 92.550697 79342.882812 102.091331 34802.636719 112.104424 39173.183594 112.112267 581483.5625 119.816116 21131.433594 129.138596 1098810.0 130.086243 111665.71875 130.095581 21614.798828 157.133926 29872.287109 158.117355 3066252.5 175.143875 2716974.75 180.408096 20438.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016351581 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3-5,9H2,1-2H3,(H,11,12) INCHIAUX=GTGCBTOZVGDHTF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351581 SCANS=8554 57.070789 28043.912109 57.098259 12576.240234 58.065929 38451.859375 59.061211 15778.616211 60.081558 34738.847656 66.410843 13642.701172 67.211227 14644.510742 70.065903 79057.625 72.081421 32784.328125 73.076736 243187.109375 74.084511 65325.308594 74.106529 14217.169922 75.092339 22353.443359 87.092216 929243.8125 90.41449 14917.262695 92.550247 32978.578125 92.555252 17443.894531 94.800758 14768.740234 129.138626 7963808.5 129.158554 58573.859375 133.097015 394296.6875 160.397064 15268.017578 175.143875 1703139.0 187.544312 15889.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016351582 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3-5,9H2,1-2H3,(H,11,12) INCHIAUX=GTGCBTOZVGDHTF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351582 SCANS=8555 51.507278 33253.609375 51.61956 32155.654297 51.789299 39732.636719 56.05022 40226.277344 57.07074 115037.890625 58.065861 230293.0625 59.061298 64225.488281 60.081581 97679.84375 66.269547 39516.789062 70.065903 390583.0625 72.081467 158261.96875 73.076767 1213805.0 74.084557 437378.09375 75.092499 62346.441406 76.853767 36946.449219 87.092216 4211621.5 92.551498 92248.375 104.287148 37301.972656 116.81591 35240.542969 129.118546 316073.90625 129.123383 146626.484375 129.138641 38786132.0 129.158478 246212.390625 129.164307 105975.890625 133.097076 1764448.625 134.099396 89343.304688 175.143936 8125599.0 182.216461 38343.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016351583 PEPMASS=197.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3-5,9H2,1-2H3,(H,11,12) INCHIAUX=GTGCBTOZVGDHTF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351583 SCANS=8556 63.011292 6844.15625 74.02417 35604.957031 74.231483 7926.726074 79.902008 6694.969238 92.553284 14297.838867 97.074013 40817.601562 107.771851 9012.607422 120.011383 26346.998047 129.425812 7723.900391 140.067429 16837.970703 151.120453 19600.095703 151.98317 335442.21875 178.946625 7867.646484 180.099106 35915.53125 197.040955 27732.316406 197.125778 1909646.25 197.175079 15709.855469 197.197083 9539.075195 END IONS BEGIN IONS TITLE=CCMSLIB00016351584 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C(=O)O)C(C)C INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17(4)13(15-3)16-7-5-6-9(14)11(18)19/h8-10H,5-7,14H2,1-4H3,(H,15,16)(H,18,19)(H,20,21)/t9-,10?/m0/s1 INCHIAUX=ZLDHDDCPCHYQMG-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351584 SCANS=8557 70.065804 45245.214844 71.050163 3605.339111 71.060997 15583.299805 72.044983 4547.337402 72.081329 16645.576172 74.394943 3362.793457 75.799744 4077.212158 79.335907 3395.564453 79.389809 3243.221436 87.079552 5513.73291 88.087471 116727.34375 92.553383 6306.403809 97.076393 5317.407715 113.071136 60038.878906 114.102859 12580.728516 115.110573 38563.175781 116.070793 38037.890625 118.085533 5097.39502 126.127747 135303.265625 138.445496 4003.721436 141.10199 18518.396484 142.123611 5299.206543 142.133621 16638.617188 143.155136 5294.001953 147.100067 4854.800293 150.757294 5094.702637 153.138367 5872.715332 158.09259 9417.670898 158.128586 736351.0625 159.159912 41441.851562 168.149033 29637.910156 169.133347 120717.601562 170.117249 487934.15625 172.132996 77414.976562 186.124039 25565.470703 188.138535 7355.524902 202.142471 53603.140625 203.150085 423191.5 212.139084 34366.28125 213.123062 49286.488281 213.207138 49922.921875 214.154861 23257.714844 215.138992 34307.417969 216.122726 226352.84375 230.14917 19055.041016 233.149399 8116.91748 240.170013 8340.314453 257.19632 7713.138672 258.144348 70310.726562 259.212463 25205.873047 276.871094 5340.820801 285.192596 5912.894043 303.131134 13743.263672 303.202118 2206085.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351585 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C(=O)O)C(C)C INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17(4)13(15-3)16-7-5-6-9(14)11(18)19/h8-10H,5-7,14H2,1-4H3,(H,15,16)(H,18,19)(H,20,21)/t9-,10?/m0/s1 INCHIAUX=ZLDHDDCPCHYQMG-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351585 SCANS=8558 70.062576 3939.635742 70.065887 39302.453125 71.061119 15776.833008 72.069092 3486.182617 72.081253 12670.865234 75.799461 4658.303711 79.311371 3041.102295 87.82872 2742.470947 88.087433 101349.5625 92.552917 5227.991211 97.076523 4763.674316 112.870079 3047.206055 113.071114 47663.964844 114.102661 12411.513672 115.110626 23212.908203 116.070717 30144.425781 124.112198 4928.249512 126.12767 100537.40625 126.137062 3690.673096 138.987778 2981.136719 140.118301 3527.39209 141.101837 22204.146484 141.137894 3897.664551 142.133774 13041.756836 147.100113 8510.045898 153.138428 6745.065918 158.092407 4286.114746 158.128571 568842.3125 159.160233 41102.582031 168.149368 29287.175781 169.133286 87335.554688 169.147034 5686.021484 170.117233 371519.78125 172.132721 60420.351562 184.14534 3469.277588 186.123795 13406.018555 188.139038 6222.687988 202.142502 38579.136719 203.149994 344351.1875 203.557617 3650.280518 212.139587 21075.568359 213.12326 32521.550781 213.206863 44023.128906 214.154953 16363.671875 215.139145 27583.248047 216.122726 166126.4375 220.577225 3304.650635 230.149353 11216.269531 233.148407 9332.904297 240.169708 6555.525879 241.201965 6416.575684 250.421432 3659.019287 257.195831 8840.157227 258.144104 53585.375 258.183014 5239.414551 259.212311 18981.382812 285.191833 6688.851562 291.313202 3909.251709 303.129303 13414.249023 303.202087 2064771.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351586 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C(=O)O)C(C)C INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17(4)13(15-3)16-7-5-6-9(14)11(18)19/h8-10H,5-7,14H2,1-4H3,(H,15,16)(H,18,19)(H,20,21)/t9-,10?/m0/s1 INCHIAUX=ZLDHDDCPCHYQMG-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351586 SCANS=8559 50.837849 30989.3125 56.777691 28423.933594 70.065826 281966.875 71.06105 126340.171875 72.08139 82208.078125 75.799637 63462.539062 87.571098 33462.359375 88.082451 64964.101562 88.087463 788271.5 92.552299 150940.109375 97.076683 40742.191406 113.071274 224665.21875 114.102448 41994.925781 115.11058 181042.609375 116.040047 34007.507812 116.070747 202538.5 126.127747 534578.3125 141.101959 90919.210938 142.122131 34241.898438 142.133148 71706.664062 158.092651 75710.625 158.128632 3796300.0 159.16037 317056.1875 168.14859 90163.796875 169.133362 665732.25 170.117325 3288302.75 170.129227 72672.726562 172.133163 466679.28125 186.123581 105850.84375 187.143707 61200.707031 194.495544 42891.804688 202.141327 203856.25 203.135376 43540.480469 203.150009 2223407.0 203.169449 78430.3125 212.139236 171668.71875 213.123001 437448.71875 213.206924 216328.671875 214.155075 99624.085938 215.138351 300228.1875 216.122726 1899905.875 230.150558 183729.34375 233.148911 48328.542969 240.170898 78445.453125 258.144104 368790.46875 259.212341 115719.976562 303.131042 91615.890625 303.202179 15007828.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351587 PEPMASS=325.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C(=O)O)C(C)C INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17(4)13(15-3)16-7-5-6-9(14)11(18)19/h8-10H,5-7,14H2,1-4H3,(H,15,16)(H,18,19)(H,20,21)/t9-,10?/m0/s1 INCHIAUX=ZLDHDDCPCHYQMG-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351587 SCANS=8560 60.28236 6257.450195 62.982521 7170.483398 70.065872 14079.890625 70.614403 7124.205078 70.626572 6015.312012 88.087387 15001.338867 90.977203 7458.431641 93.042526 12521.504883 110.068893 26410.453125 135.052658 19361.398438 136.036423 15908.664062 136.085022 8450.473633 137.068359 136423.703125 138.052414 128525.148438 140.0681 50880.796875 140.118027 196520.84375 140.129089 8394.055664 142.133865 29502.931641 148.034286 23381.960938 158.129074 46088.917969 162.100098 24742.003906 174.920074 8683.630859 180.007767 12090.069336 180.074112 168473.203125 180.110641 8830.988281 181.142349 25352.388672 190.095276 55296.445312 190.131088 24020.40625 191.114944 26849.992188 192.099274 69856.882812 194.115173 14726.106445 206.090271 9668.669922 207.098312 29339.595703 207.121246 270940.25 208.105301 159026.21875 209.126495 13534.660156 218.125931 13044.208984 225.108871 14395.482422 225.131897 512887.1875 234.121964 18851.541016 235.188766 97347.882812 236.137115 14539.104492 236.174133 18231.492188 237.095566 12144.15625 237.120621 451870.125 238.104492 262105.40625 255.130402 14939.769531 261.167572 58989.253906 262.115692 138318.59375 263.184387 11965.894531 279.178741 184014.765625 280.126434 200081.21875 280.157684 17324.529297 281.19278 10791.603516 307.13623 13986.546875 307.173431 627429.375 308.15686 14541.270508 325.184082 987441.625 334.069214 7531.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016351588 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C(=O)O)C(C)C)C(=O)O)NC INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17-9(11(18)19)6-5-7-16-13(14-3)15-4/h8-10,17H,5-7H2,1-4H3,(H,18,19)(H,20,21)(H2,14,15,16)/t9-,10?/m0/s1 INCHIAUX=UPPZBKKHXHSMOX-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351588 SCANS=8561 70.065804 45245.214844 71.050163 3605.339111 71.060997 15583.299805 72.044983 4547.337402 72.081329 16645.576172 74.394943 3362.793457 75.799744 4077.212158 79.335907 3395.564453 79.389809 3243.221436 87.079552 5513.73291 88.087471 116727.34375 92.553383 6306.403809 97.076393 5317.407715 113.071136 60038.878906 114.102859 12580.728516 115.110573 38563.175781 116.070793 38037.890625 118.085533 5097.39502 126.127747 135303.265625 138.445496 4003.721436 141.10199 18518.396484 142.123611 5299.206543 142.133621 16638.617188 143.155136 5294.001953 147.100067 4854.800293 150.757294 5094.702637 153.138367 5872.715332 158.09259 9417.670898 158.128586 736351.0625 159.159912 41441.851562 168.149033 29637.910156 169.133347 120717.601562 170.117249 487934.15625 172.132996 77414.976562 186.124039 25565.470703 188.138535 7355.524902 202.142471 53603.140625 203.150085 423191.5 212.139084 34366.28125 213.123062 49286.488281 213.207138 49922.921875 214.154861 23257.714844 215.138992 34307.417969 216.122726 226352.84375 230.14917 19055.041016 233.149399 8116.91748 240.170013 8340.314453 257.19632 7713.138672 258.144348 70310.726562 259.212463 25205.873047 276.871094 5340.820801 285.192596 5912.894043 303.131134 13743.263672 303.202118 2206085.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351589 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C(=O)O)C(C)C)C(=O)O)NC INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17-9(11(18)19)6-5-7-16-13(14-3)15-4/h8-10,17H,5-7H2,1-4H3,(H,18,19)(H,20,21)(H2,14,15,16)/t9-,10?/m0/s1 INCHIAUX=UPPZBKKHXHSMOX-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351589 SCANS=8562 70.062576 3939.635742 70.065887 39302.453125 71.061119 15776.833008 72.069092 3486.182617 72.081253 12670.865234 75.799461 4658.303711 79.311371 3041.102295 87.82872 2742.470947 88.087433 101349.5625 92.552917 5227.991211 97.076523 4763.674316 112.870079 3047.206055 113.071114 47663.964844 114.102661 12411.513672 115.110626 23212.908203 116.070717 30144.425781 124.112198 4928.249512 126.12767 100537.40625 126.137062 3690.673096 138.987778 2981.136719 140.118301 3527.39209 141.101837 22204.146484 141.137894 3897.664551 142.133774 13041.756836 147.100113 8510.045898 153.138428 6745.065918 158.092407 4286.114746 158.128571 568842.3125 159.160233 41102.582031 168.149368 29287.175781 169.133286 87335.554688 169.147034 5686.021484 170.117233 371519.78125 172.132721 60420.351562 184.14534 3469.277588 186.123795 13406.018555 188.139038 6222.687988 202.142502 38579.136719 203.149994 344351.1875 203.557617 3650.280518 212.139587 21075.568359 213.12326 32521.550781 213.206863 44023.128906 214.154953 16363.671875 215.139145 27583.248047 216.122726 166126.4375 220.577225 3304.650635 230.149353 11216.269531 233.148407 9332.904297 240.169708 6555.525879 241.201965 6416.575684 250.421432 3659.019287 257.195831 8840.157227 258.144104 53585.375 258.183014 5239.414551 259.212311 18981.382812 285.191833 6688.851562 291.313202 3909.251709 303.129303 13414.249023 303.202087 2064771.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351590 PEPMASS=303.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C(=O)O)C(C)C)C(=O)O)NC INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17-9(11(18)19)6-5-7-16-13(14-3)15-4/h8-10,17H,5-7H2,1-4H3,(H,18,19)(H,20,21)(H2,14,15,16)/t9-,10?/m0/s1 INCHIAUX=UPPZBKKHXHSMOX-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351590 SCANS=8563 50.837849 30989.3125 56.777691 28423.933594 70.065826 281966.875 71.06105 126340.171875 72.08139 82208.078125 75.799637 63462.539062 87.571098 33462.359375 88.082451 64964.101562 88.087463 788271.5 92.552299 150940.109375 97.076683 40742.191406 113.071274 224665.21875 114.102448 41994.925781 115.11058 181042.609375 116.040047 34007.507812 116.070747 202538.5 126.127747 534578.3125 141.101959 90919.210938 142.122131 34241.898438 142.133148 71706.664062 158.092651 75710.625 158.128632 3796300.0 159.16037 317056.1875 168.14859 90163.796875 169.133362 665732.25 170.117325 3288302.75 170.129227 72672.726562 172.133163 466679.28125 186.123581 105850.84375 187.143707 61200.707031 194.495544 42891.804688 202.141327 203856.25 203.135376 43540.480469 203.150009 2223407.0 203.169449 78430.3125 212.139236 171668.71875 213.123001 437448.71875 213.206924 216328.671875 214.155075 99624.085938 215.138351 300228.1875 216.122726 1899905.875 230.150558 183729.34375 233.148911 48328.542969 240.170898 78445.453125 258.144104 368790.46875 259.212341 115719.976562 303.131042 91615.890625 303.202179 15007828.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351591 PEPMASS=325.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C(=O)O)C(C)C)C(=O)O)NC INCHI=InChI=1S/C13H26N4O4/c1-8(2)10(12(20)21)17-9(11(18)19)6-5-7-16-13(14-3)15-4/h8-10,17H,5-7H2,1-4H3,(H,18,19)(H,20,21)(H2,14,15,16)/t9-,10?/m0/s1 INCHIAUX=UPPZBKKHXHSMOX-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351591 SCANS=8564 60.28236 6257.450195 62.982521 7170.483398 70.065872 14079.890625 70.614403 7124.205078 70.626572 6015.312012 88.087387 15001.338867 90.977203 7458.431641 93.042526 12521.504883 110.068893 26410.453125 135.052658 19361.398438 136.036423 15908.664062 136.085022 8450.473633 137.068359 136423.703125 138.052414 128525.148438 140.0681 50880.796875 140.118027 196520.84375 140.129089 8394.055664 142.133865 29502.931641 148.034286 23381.960938 158.129074 46088.917969 162.100098 24742.003906 174.920074 8683.630859 180.007767 12090.069336 180.074112 168473.203125 180.110641 8830.988281 181.142349 25352.388672 190.095276 55296.445312 190.131088 24020.40625 191.114944 26849.992188 192.099274 69856.882812 194.115173 14726.106445 206.090271 9668.669922 207.098312 29339.595703 207.121246 270940.25 208.105301 159026.21875 209.126495 13534.660156 218.125931 13044.208984 225.108871 14395.482422 225.131897 512887.1875 234.121964 18851.541016 235.188766 97347.882812 236.137115 14539.104492 236.174133 18231.492188 237.095566 12144.15625 237.120621 451870.125 238.104492 262105.40625 255.130402 14939.769531 261.167572 58989.253906 262.115692 138318.59375 263.184387 11965.894531 279.178741 184014.765625 280.126434 200081.21875 280.157684 17324.529297 281.19278 10791.603516 307.13623 13986.546875 307.173431 627429.375 308.15686 14541.270508 325.184082 987441.625 334.069214 7531.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016351592 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-6(2)10(13(21)22)15-7(11(17)18)3-4-9(16)14-8(5-23)12(19)20/h6-8,10,15,23H,3-5H2,1-2H3,(H,14,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-,10?/m0/s1 INCHIAUX=SRDMESSLNHUNIG-JIBHNJPVSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351592 SCANS=8565 55.055149 4932.915039 58.995991 2889.430664 71.556633 2363.648926 72.081573 18796.480469 76.022278 6831.717773 79.926514 2581.52417 84.044899 24972.542969 85.028633 4763.162109 86.990318 7997.046875 92.55368 3654.032471 95.47625 2770.575439 102.055153 4157.438477 105.000557 15916.056641 106.49379 2755.5 110.096771 19183.091797 114.054916 5164.156738 118.086349 47107.273438 122.027184 31691.423828 130.04982 148285.203125 130.05957 6197.824707 133.690353 3066.865234 138.091141 110542.367188 142.031982 105957.78125 142.049728 7830.068848 151.607346 2334.764404 156.088425 5569.536621 156.101746 261408.265625 156.114853 7636.159668 170.026413 8138.527344 172.042297 5574.344727 178.041962 3001.376221 184.096588 853656.5 184.130142 5175.847656 188.037323 255460.65625 190.053177 5254.704102 202.107147 28235.351562 206.048203 12452.384766 212.091385 15865.517578 216.032135 17153.777344 230.101486 25028.576172 234.042679 443905.625 259.110779 43698.078125 278.349121 3053.479736 287.106018 8521.591797 305.115967 450330.09375 351.121338 336732.40625 351.167999 5260.882324 373.475189 2942.905273 END IONS BEGIN IONS TITLE=CCMSLIB00016351593 PEPMASS=373.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7S/c1-6(2)10(13(21)22)15-7(11(17)18)3-4-9(16)14-8(5-23)12(19)20/h6-8,10,15,23H,3-5H2,1-2H3,(H,14,16)(H,17,18)(H,19,20)(H,21,22)/t7-,8-,10?/m0/s1 INCHIAUX=SRDMESSLNHUNIG-JIBHNJPVSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351593 SCANS=8566 50.29538 1952.738525 60.728111 1967.282837 64.764313 1915.029785 66.444328 1877.233887 69.832199 2435.834717 88.759941 2170.96582 92.552467 3705.176514 122.637978 2353.607666 136.408035 2081.987061 140.106583 3057.067139 144.008545 8317.121094 152.031189 11889.545898 205.739212 2417.46875 252.084167 34161.066406 255.039902 2984.851562 256.024689 10049.776367 270.093323 6099.35791 273.051208 26549.191406 281.34549 2710.619141 283.106812 2675.055176 327.098236 5003.255371 334.229645 3819.006104 373.10318 121869.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016351594 PEPMASS=302.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H21NO7/c1-5(2)8(11(18)19)12-6(3-13)9(16)10(17)7(15)4-14/h3,5-10,12,14-17H,4H2,1-2H3,(H,18,19)/t6-,7+,8?,9+,10+/m0/s1 INCHIAUX=BKLGNCZEZOYXDI-HIPJUYIISA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351594 SCANS=8567 50.79847 2440.457764 61.154148 2586.794922 65.062157 2994.597656 73.663406 2515.567383 77.256157 2597.946289 92.549667 3445.161621 107.933456 2542.317383 109.804077 2916.720215 112.893097 2900.213623 113.020767 5745.829102 143.031418 91687.3125 148.0336 7341.126953 150.088654 9950.585938 162.626724 3124.334473 165.991043 6401.672363 181.969284 3069.814697 182.078583 387704.53125 202.068512 4288.513672 212.088806 35792.679688 222.110138 9465.103516 239.147415 8245.920898 240.120636 3596.282715 258.131744 3930.159912 284.109894 8713.22168 302.120453 416392.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016351595 PEPMASS=408.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H25N3O8S/c1-7(2)12(15(25)26)18-8(14(23)24)3-4-10(19)17-9(6-27)13(22)16-5-11(20)21/h7-9,12,18,27H,3-6H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)(H,25,26) INCHIAUX=VPZHFBARYAXYGK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351595 SCANS=8568 56.41502 2102.391602 64.5439 2224.39917 71.074677 2400.371826 71.639107 2328.3125 72.081161 3443.03125 76.022369 12403.696289 84.044899 3002.867432 87.24157 2419.525146 92.55098 2661.95459 107.379349 2403.056396 116.016678 8796.038086 118.08606 4034.106445 130.050018 12902.25 138.091263 6242.159668 140.106598 3751.637695 142.031967 48560.160156 144.011139 7706.625488 156.101913 26456.123047 162.02182 27803.087891 170.026932 34494.046875 179.048141 31902.113281 184.096619 173856.828125 184.11348 5418.992188 188.037048 8515.019531 199.053467 8701.413086 212.091599 7236.563965 227.048187 7184.282715 230.101776 21191.394531 231.894516 2432.536865 245.058746 60789.398438 259.11087 4741.561035 268.752533 2795.138184 273.053986 4712.959961 287.105835 12212.916992 291.063965 46170.015625 306.838623 3302.294189 333.111511 23720.353516 344.125793 3541.556396 362.137726 41406.816406 408.14212 43617.574219 431.977386 2965.922119 END IONS BEGIN IONS TITLE=CCMSLIB00016351596 PEPMASS=408.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H25N3O8S/c1-7(2)12(15(25)26)18-8(14(23)24)3-4-10(19)17-9(6-27)13(22)16-5-11(20)21/h7-9,12,18,27H,3-6H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)(H,25,26) INCHIAUX=VPZHFBARYAXYGK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351596 SCANS=8569 53.315601 1984.602905 64.975998 2915.235596 72.278961 2274.068604 76.022179 18940.669922 79.78363 2486.905029 84.044777 4306.634277 92.553307 3197.190918 107.579918 2145.568848 110.779007 2462.938232 116.016937 12210.927734 118.08596 2582.92334 130.050079 10363.427734 133.722656 2498.08667 135.35173 2593.803711 138.091187 7518.486816 142.032059 48256.160156 144.011185 15384.860352 156.10173 26220.806641 159.967331 2687.890137 162.02179 49134.773438 170.026428 29609.857422 179.048248 61499.355469 184.084183 4549.658203 184.096573 236502.78125 188.037186 4310.1875 199.053223 8317.345703 216.032074 5885.464355 227.048752 4895.281738 230.10202 17341.703125 245.034637 4632.923828 245.058716 54907.949219 259.109985 4972.339844 273.053314 7971.039551 287.105743 10835.753906 291.063782 51093.921875 305.116638 2754.38623 333.111145 48443.179688 351.45639 2713.008789 355.265839 3475.84082 362.137543 46347.507812 408.14325 52436.527344 END IONS BEGIN IONS TITLE=CCMSLIB00016351597 PEPMASS=408.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H25N3O8S/c1-7(2)12(15(25)26)18-8(14(23)24)3-4-10(19)17-9(6-27)13(22)16-5-11(20)21/h7-9,12,18,27H,3-6H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)(H,25,26) INCHIAUX=VPZHFBARYAXYGK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351597 SCANS=8570 55.902729 2228.956543 66.730003 2793.980225 71.088913 2114.98291 76.022148 5343.456543 86.617317 3098.668457 87.446297 2378.580811 96.86528 2484.475098 116.016861 3008.704102 130.04985 4596.782227 138.091995 2708.002441 140.598328 2511.158691 142.031876 21794.367188 144.011505 3832.5 156.101578 7287.989258 162.021896 8096.985352 170.026749 15166.209961 173.82373 2527.177734 179.048355 10641.666992 184.096542 70501.90625 199.053711 3910.936768 227.04837 3751.1875 230.10202 10779.188477 245.058655 34959.796875 249.469925 2406.186035 287.106445 5638.605469 291.063263 15110.301758 308.384186 2308.341797 333.109528 5556.756836 362.137207 14771.462891 374.131042 2470.231445 408.143707 21503.056641 424.893738 2512.061279 END IONS BEGIN IONS TITLE=CCMSLIB00016351598 PEPMASS=430.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H25N3O8S/c1-7(2)12(15(25)26)18-8(14(23)24)3-4-10(19)17-9(6-27)13(22)16-5-11(20)21/h7-9,12,18,27H,3-6H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)(H,25,26) INCHIAUX=VPZHFBARYAXYGK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351598 SCANS=8571 67.073761 2175.614746 69.673187 2359.037842 92.55027 4117.193848 135.664215 2807.230957 201.030411 31035.113281 206.078186 4735.12793 222.111557 2640.335205 252.083359 13103.961914 256.025391 7525.55957 264.953735 2823.119141 267.039948 4125.923828 279.057983 4733.845703 285.051025 32599.859375 312.061493 8178.904297 313.046448 33819.078125 330.072479 119702.703125 340.130676 15674.352539 355.093506 3981.365723 373.102936 6817.56543 384.118774 4271.534668 430.124908 257127.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016351599 PEPMASS=430.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C15H25N3O8S/c1-7(2)12(15(25)26)18-8(14(23)24)3-4-10(19)17-9(6-27)13(22)16-5-11(20)21/h7-9,12,18,27H,3-6H2,1-2H3,(H,16,22)(H,17,19)(H,20,21)(H,23,24)(H,25,26) INCHIAUX=VPZHFBARYAXYGK-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351599 SCANS=8572 75.492249 2490.815186 82.888191 2417.970947 92.550293 2621.97998 120.433189 2689.1521 146.742416 2625.859375 154.590088 3209.024414 201.029755 11441.713867 206.079239 3478.130127 252.083893 4585.549805 285.05191 7981.785645 313.046295 10598.885742 330.072723 30682.845703 340.130066 9186.09082 373.106171 3821.178955 430.125031 82140.125 END IONS BEGIN IONS TITLE=CCMSLIB00016351600 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-5(2)7(9(13)14)10-6(3-4-15)8(11)12/h5-7,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7?/m0/s1 INCHIAUX=UHCGFDVULQAVQZ-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351600 SCANS=8573 51.8578 10367.987305 52.753651 10361.172852 54.61208 10998.6875 55.055229 13537.276367 58.616562 11355.079102 59.295189 11697.838867 63.544048 11730.845703 71.073517 20305.046875 72.081497 178230.0 73.011276 52303.488281 75.810349 13233.748047 85.023209 16845.001953 88.022057 192810.203125 90.037643 107988.960938 92.551468 55963.171875 93.240417 16577.908203 96.856499 12107.955078 98.030479 13505.686523 101.042282 21271.632812 103.057877 82270.023438 108.903183 12505.835938 110.096718 22570.748047 117.30954 12475.547852 118.086304 56933.546875 127.057487 149573.875 130.085983 32549.244141 134.026962 1304035.0 134.035217 21061.179688 144.084015 1668203.0 156.101501 94702.585938 162.094315 36939.347656 172.078674 302722.625 173.062637 138109.9375 190.053986 46615.792969 190.089386 6150947.0 218.084518 29607.005859 236.094727 1668203.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351601 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-5(2)7(9(13)14)10-6(3-4-15)8(11)12/h5-7,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t6-,7?/m0/s1 INCHIAUX=UHCGFDVULQAVQZ-PKPIPKONSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351601 SCANS=8574 51.879002 3900.756592 53.039532 5418.871582 58.995689 17573.787109 72.081467 139698.015625 78.542061 5512.030762 84.347 5150.352051 86.990417 53591.039062 87.026863 73914.242188 87.044472 8899.463867 92.553299 14098.505859 113.041908 8014.405273 116.070938 7795.885254 118.086441 114723.429688 119.016357 100649.203125 121.012192 8435.316406 130.06868 73906.15625 132.101791 6878.854492 134.026901 18303.333984 156.101044 5178.97998 159.047028 39355.351562 173.050262 4097.822266 173.062881 201966.6875 176.058823 3748.735352 176.073792 241021.984375 180.363785 6583.369141 187.148438 4750.252441 188.073334 7831.243652 190.070999 82249.398438 190.089294 633377.625 236.077026 14210.404297 236.09523 205411.03125 236.198288 4771.418945 259.805267 5735.233398 END IONS BEGIN IONS TITLE=CCMSLIB00016351602 PEPMASS=133.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NN)C(=O)O INCHI=InChI=1S/C5H12N2O2/c1-3(2)4(7-6)5(8)9/h3-4,7H,6H2,1-2H3,(H,8,9) INCHIAUX=PMQMQIALVIXUTQ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351602 SCANS=8575 57.070728 131811.234375 57.073132 1757.211304 57.073669 2686.805176 57.074879 2781.709961 70.065826 48573.390625 72.081352 1902.93042 84.081306 7079.867188 85.08461 25589.494141 87.08107 14097.711914 87.083366 10609.943359 87.092216 1843444.75 87.100906 12206.005859 87.103302 11087.992188 87.106522 4829.747559 90.977173 2169.292725 92.548607 1814.354492 92.553688 3275.196533 107.56945 1738.431885 116.097221 3883.103027 117.372948 1986.911987 117.981003 1772.786377 133.097061 33164.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016351603 PEPMASS=323.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-6(2)9(12(19)20)14-8(11(17)18)3-4-21-5-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8+,9?/m1/s1 INCHIAUX=ORJZSJMHZITYPZ-WGTSGOJVSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351603 SCANS=8576 56.086151 1551.561768 84.030746 2239.86792 88.021896 3080.590332 88.039749 3957.978027 88.156158 1911.040894 92.553268 4228.535156 110.096573 5461.857422 112.112106 2334.150146 116.26432 1995.175293 134.026855 21721.587891 142.068924 3147.277832 142.085388 3307.888428 144.083832 6600.133301 146.10025 2290.813965 153.323547 2112.485107 156.101761 38954.40625 188.073669 67206.359375 234.057037 3948.554688 234.07901 49249.085938 246.152512 3019.992676 277.121338 32101.095703 323.126221 39209.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016351604 PEPMASS=323.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-6(2)9(12(19)20)14-8(11(17)18)3-4-21-5-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8+,9?/m1/s1 INCHIAUX=ORJZSJMHZITYPZ-WGTSGOJVSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351604 SCANS=8577 59.383739 2010.999634 78.795273 1994.385376 82.624153 2168.522217 88.022148 38534.242188 92.549782 3695.880615 92.554527 3002.452148 93.500847 2133.54126 98.097038 3264.968018 109.927498 2478.685059 115.269829 2182.134766 118.086273 6047.177246 134.012009 2855.369385 134.026947 180331.765625 142.08606 8799.933594 142.862228 2277.67041 144.101669 4133.580078 157.617249 2060.196777 222.079315 4778.810059 223.534378 2685.721924 242.181183 2137.102783 277.121521 9956.595703 323.126007 26887.306641 END IONS BEGIN IONS TITLE=CCMSLIB00016351605 PEPMASS=323.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-6(2)9(12(19)20)14-8(11(17)18)5-21-4-3-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8+,9?/m0/s1 INCHIAUX=RGERITMRQLOVAW-ZQTLJVIJSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351605 SCANS=8578 56.086151 1551.561768 84.030746 2239.86792 88.021896 3080.590332 88.039749 3957.978027 88.156158 1911.040894 92.553268 4228.535156 110.096573 5461.857422 112.112106 2334.150146 116.26432 1995.175293 134.026855 21721.587891 142.068924 3147.277832 142.085388 3307.888428 144.083832 6600.133301 146.10025 2290.813965 153.323547 2112.485107 156.101761 38954.40625 188.073669 67206.359375 234.057037 3948.554688 234.07901 49249.085938 246.152512 3019.992676 277.121338 32101.095703 323.126221 39209.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016351606 PEPMASS=323.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-ketoisovaleric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S/c1-6(2)9(12(19)20)14-8(11(17)18)5-21-4-3-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8+,9?/m0/s1 INCHIAUX=RGERITMRQLOVAW-ZQTLJVIJSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351606 SCANS=8579 59.383739 2010.999634 78.795273 1994.385376 82.624153 2168.522217 88.022148 38534.242188 92.549782 3695.880615 92.554527 3002.452148 93.500847 2133.54126 98.097038 3264.968018 109.927498 2478.685059 115.269829 2182.134766 118.086273 6047.177246 134.012009 2855.369385 134.026947 180331.765625 142.08606 8799.933594 142.862228 2277.67041 144.101669 4133.580078 157.617249 2060.196777 222.079315 4778.810059 223.534378 2685.721924 242.181183 2137.102783 277.121521 9956.595703 323.126007 26887.306641 END IONS BEGIN IONS TITLE=CCMSLIB00016351607 PEPMASS=226.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O2/c1-8(2)10(11(15)16)14(3)5-4-9-6-12-7-13-9/h6-8,10H,4-5H2,1-3H3,(H,12,13)(H,15,16) INCHIAUX=IAHKNTFJLJYNRU-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351607 SCANS=8580 57.08736 195123.4375 57.94273 176767.96875 84.081398 416778.15625 86.364807 233158.375 92.548988 268019.03125 92.554123 334849.84375 96.068947 245700.671875 97.076447 6793460.5 97.57695 200064.265625 109.076286 23399148.0 124.086929 288351.9375 126.102638 1725221.5 130.086014 640480.125 131.217087 201349.046875 136.753021 206099.828125 146.224655 181145.09375 173.122025 188139.5625 180.088654 253703.984375 180.107315 322239.0625 180.116867 789522.0 180.149307 136126752.0 180.174942 474281.34375 180.182541 962342.375 208.1436 223570.71875 226.154633 63650216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351608 PEPMASS=248.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O2/c1-8(2)10(11(15)16)14(3)5-4-9-6-12-7-13-9/h6-8,10H,4-5H2,1-3H3,(H,12,13)(H,15,16) INCHIAUX=IAHKNTFJLJYNRU-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351608 SCANS=8581 61.65015 36825.710938 62.033619 41278.09375 64.031616 40820.441406 90.677544 39795.5 92.552277 186189.390625 109.076309 73894.664062 119.05793 73941.59375 131.057541 42624.636719 148.084305 11251136.0 152.067703 117978.515625 180.149353 328534.5625 190.089371 182265.078125 202.131073 1374634.625 220.14212 87249.8125 230.125732 221555.421875 248.136505 26391226.0 248.189835 178575.015625 269.547577 44303.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016351609 PEPMASS=270.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)10(12(18)19)14-9(11(16)17)4-8-5-13-6-15(8)3/h5-7,9-10,14H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-,10?/m0/s1 INCHIAUX=IIWVDGIQEGETCF-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351609 SCANS=8582 67.535172 15786.994141 68.017853 12064.773438 68.064987 11867.772461 84.081169 15966.146484 86.632004 12927.087891 92.552719 16474.015625 95.060997 26314.9375 96.068604 857539.1875 96.073517 9929.320312 97.076378 473479.875 97.264671 13170.776367 102.091347 15957.976562 109.076271 363067.1875 109.082848 9413.716797 110.064636 17417.457031 110.071541 151570.328125 124.086937 1646576.125 125.071022 143788.875 125.079353 21165.970703 125.09478 835927.875 126.102676 153565.53125 128.070435 21292.585938 128.175446 13081.371094 130.086304 40140.359375 141.065506 35676.667969 147.378632 13520.957031 150.066193 12678.65625 153.065704 265483.09375 155.080872 14398.78125 169.084549 88193.421875 170.092331 166230.296875 174.075821 39836.335938 180.149216 186189.46875 208.144287 143050.6875 224.139618 61991.53125 226.154526 303001.21875 270.144318 4558766.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351610 PEPMASS=270.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)10(12(18)19)14-9(11(16)17)4-8-5-13-6-15(8)3/h5-7,9-10,14H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-,10?/m0/s1 INCHIAUX=IIWVDGIQEGETCF-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351610 SCANS=8583 62.80299 22594.515625 67.339249 22539.330078 68.050049 23974.476562 71.943199 22442.220703 83.060669 26975.416016 84.08139 28276.34375 92.549377 102596.679688 92.555687 38084.160156 95.060562 32567.056641 96.062347 40658.027344 96.068619 1087981.0 97.070259 45129.902344 97.076408 791451.875 109.076218 530658.5 110.071472 269648.53125 124.086929 2793484.0 125.070953 221525.953125 125.094742 1417315.875 125.102142 16669.478516 126.102654 232304.828125 128.070282 36002.054688 130.086365 45851.042969 141.065308 48732.074219 153.065704 387985.78125 169.084457 120828.515625 170.092026 243663.359375 174.075592 103483.703125 180.149124 285155.21875 208.14447 189660.671875 224.138443 124464.273438 226.154587 449561.125 252.13298 34860.507812 270.144287 7923591.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351611 PEPMASS=270.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)10(12(18)19)14-9(11(16)17)4-8-5-13-6-15(8)3/h5-7,9-10,14H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-,10?/m0/s1 INCHIAUX=IIWVDGIQEGETCF-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351611 SCANS=8584 51.8493 6981.48584 53.186131 6275.553223 63.73481 7835.099121 67.535507 10066.301758 83.061203 13728.8125 84.08123 17671.380859 92.554077 12110.133789 92.900238 8870.990234 95.061096 36460.1875 96.068649 842423.3125 97.076469 479716.5625 97.081444 7436.039062 103.857758 9458.545898 109.068733 13889.072266 109.076271 371939.875 110.071533 156670.8125 124.086998 1834009.125 125.062859 17119.230469 125.071068 151118.3125 125.080544 18234.886719 125.094833 836518.4375 126.102654 199144.265625 127.44574 9095.484375 128.070786 35931.132812 130.086258 41394.132812 139.122726 10096.239258 139.796997 8383.970703 141.065674 35130.066406 146.08136 11863.331055 153.06572 293587.21875 154.07254 10413.283203 155.081436 14475.745117 169.084015 50373.625 170.092148 141022.53125 174.076294 46972.226562 177.70697 10605.766602 180.149231 185980.890625 192.875061 9527.78418 208.144165 157265.875 209.128387 12609.663086 224.139236 83473.21875 226.138062 8133.694336 226.154816 306253.125 226.177612 16207.738281 270.085327 23966.453125 270.144409 4517644.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351612 PEPMASS=270.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)10(12(18)19)14-9(11(16)17)4-8-5-13-6-15(8)3/h5-7,9-10,14H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-,10?/m0/s1 INCHIAUX=IIWVDGIQEGETCF-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351612 SCANS=8585 50.765881 57298.046875 63.066261 68746.90625 70.645287 65407.046875 72.750038 78256.71875 79.118118 89380.398438 82.065742 71624.242188 83.061317 71786.710938 88.580544 66889.726562 92.553574 135539.140625 95.061089 106836.421875 96.062279 144433.3125 96.068611 4193975.5 96.073486 51117.738281 97.07029 132599.796875 97.076462 2797640.0 102.091461 127133.15625 103.31118 74793.515625 109.076317 1787634.125 110.07151 806547.875 112.144974 65682.429688 124.08699 9215567.0 125.07103 701631.125 125.094803 5646531.5 125.108177 110311.8125 126.102524 1034831.9375 128.070587 138084.875 130.085922 191134.25 141.065979 202508.59375 153.065659 1298409.75 166.907959 76280.429688 169.085007 134273.484375 170.09227 658144.1875 174.075912 307848.53125 176.383377 86748.898438 180.149246 776079.125 208.144623 762677.5 217.882309 86531.757812 224.138855 254581.9375 226.154663 1489583.625 264.789276 82206.742188 270.144348 27372358.0 272.861298 81473.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016351613 PEPMASS=292.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-7(2)10(12(18)19)14-9(11(16)17)4-8-5-13-6-15(8)3/h5-7,9-10,14H,4H2,1-3H3,(H,16,17)(H,18,19)/t9-,10?/m0/s1 INCHIAUX=IIWVDGIQEGETCF-RGURZIINSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351613 SCANS=8586 53.314869 11448.144531 54.05106 11659.930664 56.135281 11394.118164 60.66552 12879.238281 92.552887 67979.15625 96.079033 13942.708008 97.076424 18394.605469 108.078842 22219.943359 113.206123 13837.753906 113.812019 12860.515625 115.547592 12770.087891 119.05809 46043.890625 133.783966 13884.363281 134.057449 54348.867188 140.06781 37941.9375 147.052643 23857.582031 148.084335 20285.507812 151.967636 12649.78418 152.068024 266288.28125 161.018097 16521.207031 162.461456 13345.407227 165.991104 22152.269531 175.047684 304003.59375 192.074112 775113.5 192.092209 20644.738281 196.057922 1339975.875 202.130981 23190.541016 246.12059 51397.523438 292.12619 2142654.25 296.697906 13648.743164 303.037872 14821.768555 END IONS BEGIN IONS TITLE=CCMSLIB00016351614 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO2S/c1-6(2)7(8(10)11)9-4-5-12-3/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=ZODASVOLTPCWMF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351614 SCANS=8587 50.50666 15684.707031 51.815811 14620.217773 64.359009 18081.8125 66.630501 17506.537109 75.018013 79194.75 75.026978 10562694.0 75.035698 56769.445312 82.050392 17449.835938 82.413261 16471.996094 86.097023 40840.597656 92.553223 90281.445312 95.335007 19730.421875 98.568581 19962.380859 114.091766 78207.476562 115.095253 64706.039062 132.102371 52044.285156 144.157669 45894.53125 146.099564 137714.3125 174.117523 19428.662109 183.112717 19621.554688 192.105728 399209.75 192.124451 128907.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016351615 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO2S/c1-6(2)7(8(10)11)9-4-5-12-3/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=ZODASVOLTPCWMF-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351615 SCANS=8588 60.003651 8588.204102 61.011532 12075.467773 70.065681 6692.634766 71.086258 16797.792969 72.952881 5923.974609 75.02697 2111397.5 76.022034 7532.539062 86.096931 37431.769531 86.990196 11201.634766 88.112694 14714.241211 88.877289 6213.598633 90.03746 32357.734375 92.550903 11511.511719 97.644089 6086.853027 98.551582 6043.720215 105.001068 21488.044922 115.095177 5691.101074 116.070557 10681.734375 118.032494 8869.282227 122.027077 100432.820312 132.101913 60850.488281 136.042542 15629.674805 146.099762 77515.804688 164.107254 7019.986816 175.041336 6574.920898 192.105087 232524.453125 192.122299 14428.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016351616 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-8(2)10(11(15)16)13-7-5-4-6-12-9(3)14/h8,10,13H,4-7H2,1-3H3,(H,12,14)(H,15,16) INCHIAUX=BQNGLKBEFGLQIZ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351616 SCANS=8589 50.950939 1789.379272 52.79285 1948.422241 67.950249 1819.563721 71.982758 13835.671875 72.045113 18893.126953 72.081482 28403.400391 86.015373 27929.117188 92.549461 8827.162109 97.763023 2029.970093 104.992683 4081.385986 111.947906 1914.478394 114.074997 2531.512695 114.091537 387951.65625 126.127701 58124.214844 143.154282 2679.382812 152.925659 2134.60376 163.033676 23308.166016 168.13768 3846.844727 172.132553 16525.320312 185.13031 8696.171875 185.138611 5751.062012 185.164612 1130000.375 185.198944 7490.32373 190.130951 1997.828613 231.125336 2751.678467 231.131531 3879.938721 231.149658 11952.939453 231.169922 522256.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016351617 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-8(2)10(11(15)16)13-7-5-4-6-12-9(3)14/h8,10,13H,4-7H2,1-3H3,(H,12,14)(H,15,16) INCHIAUX=BQNGLKBEFGLQIZ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351617 SCANS=8590 57.14587 1566.810181 59.06123 70151.65625 59.064178 3391.142822 72.044922 5801.447754 72.081596 10429.318359 74.706917 1856.900024 87.092087 3543.355225 88.076073 1788.779297 89.587784 1874.215332 92.551697 3286.768311 100.296516 1682.735596 112.548172 1763.732666 114.091599 135044.53125 114.097931 2122.805664 114.099922 2476.444824 114.127853 8082.444824 119.40535 1914.126465 126.127838 17049.390625 130.123169 2018.956787 143.154236 6394.630371 144.1577 16335.25 157.133087 4793.294434 171.72966 2311.051758 172.133377 4685.570312 185.130707 12741.805664 185.164703 408168.78125 185.199936 7971.182617 189.159393 3136.157471 190.16394 9710.447266 231.147079 6620.467773 231.169968 209125.765625 231.203125 13920.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016351618 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-8(2)10(11(15)16)13-7-5-4-6-12-9(3)14/h8,10,13H,4-7H2,1-3H3,(H,12,14)(H,15,16) INCHIAUX=BQNGLKBEFGLQIZ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351618 SCANS=8591 51.35165 1371.986816 53.71986 1660.564209 53.773338 1400.693237 64.870811 1619.20752 65.735947 1587.536865 65.874901 1814.62854 69.839523 1652.783081 72.045113 5789.328125 72.081573 8828.194336 73.983063 1612.233276 75.027107 4037.239502 86.190987 1691.914307 92.549561 6773.509277 94.505089 1946.051758 96.165039 1699.942749 100.13662 2066.209473 112.83741 1712.920532 114.091522 101988.078125 114.097839 1877.633789 114.12809 3107.308105 116.131493 1875.005737 126.127838 13880.337891 139.122543 4113.651855 157.13327 3895.623291 172.133087 4200.782715 185.129669 16670.265625 185.164581 274458.5625 185.199341 3787.048584 231.148987 4206.45166 231.169815 121058.367188 231.206146 5335.414062 254.854553 1983.9104 END IONS BEGIN IONS TITLE=CCMSLIB00016351619 PEPMASS=253.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3/c1-8(2)10(11(15)16)13-7-5-4-6-12-9(3)14/h8,10,13H,4-7H2,1-3H3,(H,12,14)(H,15,16) INCHIAUX=BQNGLKBEFGLQIZ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351619 SCANS=8592 51.505859 1645.293945 62.96302 1841.374634 63.28735 1774.803589 70.004723 1692.970703 71.982697 53277.554688 78.34288 1805.02832 86.010002 4705.452637 86.015381 121057.984375 86.019913 1867.352173 92.551804 7694.790039 153.099609 678555.5 185.144882 2854.388428 207.146027 16960.837891 212.088547 16963.990234 212.147949 3785.881348 235.141266 7433.23877 253.080338 2759.087158 253.151749 691824.4375 253.242874 3257.923584 END IONS BEGIN IONS TITLE=CCMSLIB00016351620 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCO)C(=O)O INCHI=InChI=1S/C8H17NO3/c1-6(2)7(8(11)12)9-4-3-5-10/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=LPXDRBWCBNPDTJ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351620 SCANS=8593 55.05534 2103.587402 55.241051 1985.419067 70.065849 3581.170898 70.873169 2246.584473 72.08149 15061.382812 73.076523 4573.587402 74.370689 1987.758179 75.026917 6781.174316 86.096977 70873.867188 86.990402 5211.931641 87.026711 11076.000977 87.092216 6184.138184 88.095596 7073.996582 89.944977 2654.415527 92.551727 5807.431152 102.294258 2399.362305 105.001198 2921.184326 112.112289 15984.96875 119.016037 15439.449219 129.138214 15882.107422 130.06839 23608.931641 130.085541 4423.020508 130.102325 7459.566406 130.107254 3280.850586 130.122604 985976.875 130.142166 111138.132812 138.616653 2677.775146 145.031693 9700.324219 158.04834 6110.73877 158.117264 9687.133789 159.047318 13662.097656 176.07399 54401.386719 176.088165 3921.791992 176.127914 486837.4375 176.14537 21614.951172 176.162643 9133.723633 177.65155 2948.916992 END IONS BEGIN IONS TITLE=CCMSLIB00016351621 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCO)C(=O)O INCHI=InChI=1S/C8H17NO3/c1-6(2)7(8(11)12)9-4-3-5-10/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=LPXDRBWCBNPDTJ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351621 SCANS=8594 51.684341 8148.118652 52.161659 8619.412109 53.493549 8980.539062 66.427917 8312.670898 70.065842 27463.644531 71.394547 9862.546875 72.081589 25483.935547 81.459389 11306.020508 84.081444 24962.917969 85.114326 11470.753906 86.096939 510224.0625 90.17955 9877.892578 92.43914 10085.642578 92.55304 22478.09375 95.873413 9922.976562 97.534821 11300.486328 99.595413 11667.287109 112.112267 114919.953125 116.070518 68688.335938 118.086807 10923.358398 130.068558 38738.949219 130.08577 26740.761719 130.10228 47710.058594 130.10704 20753.648438 130.122589 6314535.5 130.142654 44423.683594 153.25264 9929.454102 158.117401 68989.945312 176.074539 36107.71875 176.127853 3084749.25 177.382889 11379.358398 END IONS BEGIN IONS TITLE=CCMSLIB00016351622 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-7(2)8(9(12)13)11-6-4-3-5-10/h7-8,11H,3-6,10H2,1-2H3,(H,12,13) INCHIAUX=LXBLPYFVEKMHQQ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351622 SCANS=8595 56.368191 90907.257812 57.07069 280584.21875 59.061279 156095.53125 70.065857 622711.625 72.081383 522643.5625 74.097061 238130.71875 74.892258 84275.210938 75.026627 102919.234375 75.951424 83794.117188 81.062424 118044.703125 87.086777 248545.546875 87.092216 7099997.0 88.100067 664082.25 89.107841 228288.328125 92.551353 187125.515625 103.075668 90761.875 105.900459 85269.632812 125.815903 90351.289062 133.097107 2075364.125 134.553391 89241.429688 141.137787 124603.46875 143.130463 521984.375 143.15416 64601492.0 143.177124 356947.125 143.183929 182974.328125 162.933426 95761.054688 189.159546 15402284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351623 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-7(2)8(9(12)13)11-6-4-3-5-10/h7-8,11H,3-6,10H2,1-2H3,(H,12,13) INCHIAUX=LXBLPYFVEKMHQQ-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351623 SCANS=8596 51.85331 43367.347656 53.517639 51561.460938 54.121201 44882.484375 57.07082 173190.140625 67.171928 47137.472656 70.065849 304686.0 72.081551 112177.8125 74.096962 159418.5625 75.311867 52776.960938 87.086838 79531.515625 87.092232 2293318.25 88.099823 441745.8125 89.107933 136744.71875 92.551163 130488.265625 99.894829 55470.210938 114.091667 129408.875 133.097321 569049.5625 136.802475 59062.671875 140.900757 58551.289062 141.138321 87179.132812 143.131027 208867.375 143.136139 199673.6875 143.15419 32705882.0 146.326553 61439.273438 161.318802 68435.570312 171.331451 55275.542969 176.177628 52314.496094 189.159592 7045872.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351624 PEPMASS=262.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C(=O)O)C(C)C)C(=O)O INCHI=InChI=1S/C11H19NO4S/c1-4-5-17-6-8(10(13)14)12-9(7(2)3)11(15)16/h4,7-9,12H,1,5-6H2,2-3H3,(H,13,14)(H,15,16)/t8-,9?/m0/s1 INCHIAUX=URDNXEYDCCHFJF-IENPIDJESA-N PUBMED=alpha-ketoisovalericacid_Amine_batch5_P5_F2.mzML:scan:1881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351624 SCANS=8597 54.327591 1602.78418 66.555809 1687.39209 68.011887 1634.986206 68.696854 1717.392944 73.00724 3990.343506 73.01136 98569.109375 74.192581 1811.312012 74.232712 1768.019653 79.474091 1860.359009 89.133827 1999.59021 90.037643 7853.449219 90.976898 2317.051758 92.553192 4761.469727 118.032356 4521.529297 127.360023 2196.119873 128.052734 3317.005371 136.024872 1763.076904 136.042709 7894.358887 140.658844 2154.993896 143.471848 1898.726318 145.031677 268842.96875 174.058136 7515.666992 194.970276 2147.603271 195.017197 1865.037231 216.10556 23854.597656 235.159973 6017.345703 258.669586 2112.207275 262.111298 17379.470703 262.157593 3123.395264 262.183258 11881.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016351625 PEPMASS=348.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccco2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C15H17N5O5/c21-6-10-9(22)4-11(25-10)20-7-17-12-13(20)18-15(19-14(12)23)16-5-8-2-1-3-24-8/h1-3,7,9-11,21-22H,4-6H2,(H2,16,18,19,23)/t9-,10+,11+/m0/s1 INCHIAUX=AOCBWXQNVYPIEG-HBNTYKKESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351625 SCANS=8598 50.800201 7186.165527 53.039612 10951.264648 54.136311 6326.492188 58.01973 21881.857422 69.034027 9637.032227 71.049789 25600.121094 73.029167 40964.308594 81.030273 23165.675781 81.03405 1194842.125 87.900467 7596.931641 92.548157 16748.080078 92.554283 27000.189453 99.044373 117189.15625 117.046204 9885.986328 117.054764 365321.5625 135.030182 28667.21875 136.061539 30470.748047 147.013916 7642.23877 152.056427 42807.363281 153.040695 63189.601562 164.011505 11734.899414 164.028061 51262.648438 164.033737 50660.042969 164.056381 7004348.0 164.079529 31238.894531 164.085114 45827.203125 164.109497 9994.431641 188.056244 91689.726562 190.072388 17151.013672 191.068848 10012.245117 204.087845 28512.861328 214.072113 15921.466797 216.087265 18664.396484 231.979828 12859.433594 232.034775 59825.714844 232.082489 9285127.0 232.120163 31247.347656 232.131195 58283.332031 309.113373 10533.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016351626 PEPMASS=348.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccco2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C15H17N5O5/c21-6-10-9(22)4-11(25-10)20-7-17-12-13(20)18-15(19-14(12)23)16-5-8-2-1-3-24-8/h1-3,7,9-11,21-22H,4-6H2,(H2,16,18,19,23)/t9-,10+,11+/m0/s1 INCHIAUX=AOCBWXQNVYPIEG-HBNTYKKESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351626 SCANS=8599 54.021709 2023.800171 61.561501 2424.055176 61.784271 1999.425049 69.204407 2457.164795 72.153862 2093.477539 78.867371 2422.878418 81.034103 75277.851562 81.974762 2132.803223 85.028847 5325.773926 87.044357 2534.333252 92.551399 2743.855713 115.038757 3908.08252 124.075592 3550.038818 133.049133 4888.75293 136.062042 3653.156006 136.075699 7758.580566 148.0616 125656.929688 148.074066 3915.41626 151.097946 6628.124023 159.112671 4380.077148 160.065933 2936.16748 160.078781 6814.182617 188.092972 5253.388672 216.032181 3410.268555 216.087738 1103042.625 216.120804 3844.297852 216.131134 8032.744141 220.168289 3739.365967 235.192245 12176.669922 269.142487 10911.158203 270.148834 12634.724609 270.650909 2643.385986 348.129364 292551.03125 348.245575 11994.053711 348.287933 7501.029785 348.324341 34707.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016351627 PEPMASS=348.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccco2)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C15H17N5O5/c21-6-10-9(22)4-11(25-10)20-7-17-12-13(20)18-15(19-14(12)23)16-5-8-2-1-3-24-8/h1-3,7,9-11,21-22H,4-6H2,(H2,16,18,19,23)/t9-,10+,11+/m0/s1 INCHIAUX=AOCBWXQNVYPIEG-HBNTYKKESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351627 SCANS=8600 53.03986 14951.851562 54.021049 35484.171875 55.018551 20505.378906 55.657211 3742.417236 57.034389 44549.722656 59.04987 4838.888184 61.029099 5972.996582 69.03418 21050.673828 71.013489 10633.696289 73.029083 37570.15625 74.607697 3667.597656 81.024117 8091.541992 81.030113 28622.65625 81.034027 1296850.125 85.028938 75356.867188 87.030937 11469.251953 87.044594 15201.214844 92.550507 6034.066406 97.028679 32921.980469 103.03907 17705.560547 115.039238 79552.507812 119.035439 7025.721191 120.04277 5169.581543 122.071228 7663.500977 133.049225 86698.671875 133.530869 5763.671387 136.061539 133894.75 148.036911 15472.826172 148.061539 2325355.75 148.085968 17465.648438 149.069977 7790.905273 162.078079 5309.489746 173.068924 29870.03125 188.092896 183382.953125 198.077118 17153.173828 214.57309 8541.082031 215.994247 19760.478516 216.019547 24212.253906 216.031998 46439.34375 216.044464 152515.78125 216.053421 120156.945312 216.087723 18628658.0 216.122589 87028.554688 216.131149 123205.429688 216.14389 44509.171875 216.156342 20635.449219 216.169205 26556.220703 217.089951 5379.466797 217.617462 6711.80127 217.637497 8871.336914 258.09726 34765.492188 270.144623 7965.517578 271.158569 16392.679688 280.100952 10624.410156 282.097839 9099.762695 288.108521 13789.979492 330.116272 8994.807617 348.040466 28832.685547 348.129547 4325676.0 348.290344 5593.736816 348.325348 7579.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016351628 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCc1ccco1 INCHI=InChI=1S/C12H11NO4/c14-10-5-1-4-9(12(15)16)11(10)13-7-8-3-2-6-17-8/h1-6,13-14H,7H2,(H,15,16) INCHIAUX=WFHJIMWPALSGML-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351628 SCANS=8601 53.039471 3498340.5 81.024277 2615653.5 81.026237 2593194.0 81.034103 430661856.0 81.044243 2765153.5 81.049507 684463.4375 81.052757 733870.0 81.388977 399266.3125 92.552597 2173792.25 109.680267 453104.375 118.987534 397029.34375 136.039505 1944669.875 153.041855 7336998.0 154.050354 875004.4375 164.389023 419900.8125 176.991852 462702.84375 188.070679 1359921.75 216.065384 2975973.0 234.075104 2297028.5 243.434723 514067.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351629 PEPMASS=155.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCc1ccco1 INCHI=InChI=1S/C7H10N2O2/c1-6(10)9-8-5-7-3-2-4-11-7/h2-4,8H,5H2,1H3,(H,9,10) INCHIAUX=OTDMUOSKSPFAQQ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351629 SCANS=8602 53.03941 115736.820312 58.236881 11692.40918 60.043259 9512.303711 60.045181 96197.34375 68.05011 59798.640625 69.034309 36417.59375 69.045479 405917.6875 78.034477 299468.1875 81.013908 15005.198242 81.034111 9840693.0 81.044197 79244.078125 87.05584 860323.4375 87.059967 18114.128906 92.550148 27703.136719 96.044838 1871521.75 113.071037 34785.058594 114.091347 22928.367188 123.074516 22651.261719 155.08136 39898.683594 155.117691 24230.833984 162.912186 15181.791992 END IONS BEGIN IONS TITLE=CCMSLIB00016351630 PEPMASS=216.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1coc(CNc2ncnc3nc[nH]c23)c1 INCHI=InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) INCHIAUX=QANMHLXAZMSUEX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351630 SCANS=8603 53.039589 14152.40918 57.16663 4730.557129 81.034103 2353164.5 81.04393 13725.672852 92.549599 30540.707031 92.556084 9883.764648 93.271393 5109.581543 106.677757 5090.638672 114.128311 6707.742188 124.408836 5367.269043 136.061752 88551.609375 148.061615 1975419.0 171.065842 8667.077148 173.06926 82865.890625 173.082626 9342.951172 188.070145 7127.990234 188.074036 11087.115234 188.092896 284605.875 198.077667 20612.730469 216.044693 22956.880859 216.052933 16824.714844 216.087738 3591340.25 216.121841 20000.261719 216.131256 26821.181641 END IONS BEGIN IONS TITLE=CCMSLIB00016351631 PEPMASS=348.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351631 SCANS=8604 50.800201 7186.165527 53.039612 10951.264648 54.136311 6326.492188 58.01973 21881.857422 69.034027 9637.032227 71.049789 25600.121094 73.029167 40964.308594 81.030273 23165.675781 81.03405 1194842.125 87.900467 7596.931641 92.548157 16748.080078 92.554283 27000.189453 99.044373 117189.15625 117.046204 9885.986328 117.054764 365321.5625 135.030182 28667.21875 136.061539 30470.748047 147.013916 7642.23877 152.056427 42807.363281 153.040695 63189.601562 164.011505 11734.899414 164.028061 51262.648438 164.033737 50660.042969 164.056381 7004348.0 164.079529 31238.894531 164.085114 45827.203125 164.109497 9994.431641 188.056244 91689.726562 190.072388 17151.013672 191.068848 10012.245117 204.087845 28512.861328 214.072113 15921.466797 216.087265 18664.396484 231.979828 12859.433594 232.034775 59825.714844 232.082489 9285127.0 232.120163 31247.347656 232.131195 58283.332031 309.113373 10533.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016351632 PEPMASS=348.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:784 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351632 SCANS=8605 54.021709 2023.800171 61.561501 2424.055176 61.784271 1999.425049 69.204407 2457.164795 72.153862 2093.477539 78.867371 2422.878418 81.034103 75277.851562 81.974762 2132.803223 85.028847 5325.773926 87.044357 2534.333252 92.551399 2743.855713 115.038757 3908.08252 124.075592 3550.038818 133.049133 4888.75293 136.062042 3653.156006 136.075699 7758.580566 148.0616 125656.929688 148.074066 3915.41626 151.097946 6628.124023 159.112671 4380.077148 160.065933 2936.16748 160.078781 6814.182617 188.092972 5253.388672 216.032181 3410.268555 216.087738 1103042.625 216.120804 3844.297852 216.131134 8032.744141 220.168289 3739.365967 235.192245 12176.669922 269.142487 10911.158203 270.148834 12634.724609 270.650909 2643.385986 348.129364 292551.03125 348.245575 11994.053711 348.287933 7501.029785 348.324341 34707.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016351633 PEPMASS=348.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Furfural (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H17N5O5/c21-5-9-11(22)12(23)15(25-9)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,21-23H,4-5H2,(H,16,17,18)/t9-,11-,12-,15-/m1/s1 INCHIAUX=CAGLGYNQQSIUGX-SDBHATRESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351633 SCANS=8606 53.03986 14951.851562 54.021049 35484.171875 55.018551 20505.378906 55.657211 3742.417236 57.034389 44549.722656 59.04987 4838.888184 61.029099 5972.996582 69.03418 21050.673828 71.013489 10633.696289 73.029083 37570.15625 74.607697 3667.597656 81.024117 8091.541992 81.030113 28622.65625 81.034027 1296850.125 85.028938 75356.867188 87.030937 11469.251953 87.044594 15201.214844 92.550507 6034.066406 97.028679 32921.980469 103.03907 17705.560547 115.039238 79552.507812 119.035439 7025.721191 120.04277 5169.581543 122.071228 7663.500977 133.049225 86698.671875 133.530869 5763.671387 136.061539 133894.75 148.036911 15472.826172 148.061539 2325355.75 148.085968 17465.648438 149.069977 7790.905273 162.078079 5309.489746 173.068924 29870.03125 188.092896 183382.953125 198.077118 17153.173828 214.57309 8541.082031 215.994247 19760.478516 216.019547 24212.253906 216.031998 46439.34375 216.044464 152515.78125 216.053421 120156.945312 216.087723 18628658.0 216.122589 87028.554688 216.131149 123205.429688 216.14389 44509.171875 216.156342 20635.449219 216.169205 26556.220703 217.089951 5379.466797 217.617462 6711.80127 217.637497 8871.336914 258.09726 34765.492188 270.144623 7965.517578 271.158569 16392.679688 280.100952 10624.410156 282.097839 9099.762695 288.108521 13789.979492 330.116272 8994.807617 348.040466 28832.685547 348.129547 4325676.0 348.290344 5593.736816 348.325348 7579.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016351634 PEPMASS=190.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(NCc2ccco2)cc1 INCHI=InChI=1S/C11H11NO2/c13-10-5-3-9(4-6-10)12-8-11-2-1-7-14-11/h1-7,12-13H,8H2 INCHIAUX=DKTKWCXKOGPYKY-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351634 SCANS=8607 51.0238 22033.285156 52.03125 11655.442383 53.03941 245787.859375 81.015152 30938.115234 81.024094 159142.3125 81.026299 134647.78125 81.034073 26493498.0 81.041946 144450.484375 81.044083 172939.9375 81.049843 37809.90625 81.055794 18928.285156 82.036942 23165.628906 92.553291 30950.294922 100.292633 11905.68457 101.096947 19028.751953 122.060173 152350.03125 190.086411 176029.5 190.122864 13030.308594 190.17894 19803.447266 197.153687 11946.448242 END IONS BEGIN IONS TITLE=CCMSLIB00016351635 PEPMASS=446.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H23N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-9,14-16,19,22,25H,10H2,1-2H3,(H,23,26)(H,28,29)/t14?,15-,16+,19-/m1/s1 INCHIAUX=LKEVCCSDUADHSR-IHBAFOEMSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351635 SCANS=8608 50.723518 14193.643555 51.17363 15012.34082 53.039459 92907.015625 63.761169 20416.509766 70.065918 215292.578125 71.050018 16705.724609 81.021271 31732.921875 81.034103 8919434.0 81.043968 53851.675781 82.23037 19805.220703 86.006378 46902.910156 87.942772 21745.857422 88.137466 20942.167969 92.54966 54936.980469 94.902893 17758.472656 95.320351 19398.880859 96.044853 118671.984375 97.610069 18223.816406 98.060417 1507839.25 107.049431 49449.878906 110.060143 29067.162109 113.481018 19203.75 114.00103 6949407.0 114.037018 118977.820312 116.070602 51616.238281 122.060257 165003.59375 122.071419 24442.513672 126.037582 27860.929688 128.070465 46019.882812 134.036392 44789.480469 134.059982 581266.3125 137.005249 222504.53125 137.070679 97378.265625 139.021088 66336.992188 139.086121 41389.578125 142.049652 47310.722656 144.065536 58961.007812 148.078278 63217.832031 151.020844 19809.138672 160.042526 1129889.125 160.056183 33739.363281 162.054459 173342.609375 162.121902 18643.019531 163.021194 46946.316406 165.065765 441037.9375 167.081635 72256.921875 168.06543 25002.189453 173.059738 66527.929688 174.054932 45703.144531 174.091568 51356.707031 176.038559 25784.099609 178.031845 159519.25 180.047485 671596.75 183.059509 33511.796875 183.076309 75583.132812 184.074539 32876.457031 185.059174 33359.074219 185.091232 36409.617188 186.090866 40142.996094 187.052902 21933.664062 187.075317 59086.273438 189.068359 68501.15625 190.033478 22833.019531 190.049606 552218.3125 192.065414 72128.023438 193.060562 302669.6875 194.027298 39815.945312 197.037277 30609.101562 202.086075 774498.0625 206.026611 132000.96875 208.042419 2553080.0 211.053482 63564.332031 211.071014 950642.875 212.070023 24084.697266 213.053986 89500.796875 214.08577 28708.738281 215.048355 92199.632812 216.10173 153184.75 220.096191 26230.347656 222.045013 40021.542969 227.048538 45049.613281 230.080627 150485.1875 234.021561 555372.25 237.033768 32103.794922 240.068954 214228.328125 241.096863 23485.582031 247.068115 26843.033203 252.032898 23694.482422 255.042313 138762.84375 256.743988 21036.181641 258.075745 34594.648438 262.63266 21668.794922 269.095001 23169.351562 269.144043 30122.615234 270.076752 108807.335938 275.084259 188311.9375 276.067871 24562.994141 277.100281 159125.015625 287.103088 50074.328125 303.07785 118423.789062 305.09436 250393.546875 321.090057 310997.34375 325.125031 140348.203125 331.071686 41439.941406 342.124878 22566.707031 349.01947 24832.863281 349.084656 1160574.25 364.094757 34348.589844 396.86496 24196.705078 429.110809 26865.314453 446.136353 245874.953125 446.189026 31455.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016351636 PEPMASS=446.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H23N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-9,14-16,19,22,25H,10H2,1-2H3,(H,23,26)(H,28,29)/t14?,15-,16+,19-/m1/s1 INCHIAUX=LKEVCCSDUADHSR-IHBAFOEMSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351636 SCANS=8609 52.40646 55754.734375 53.039391 252520.171875 70.065933 723794.25 80.751152 51254.957031 81.034103 25111824.0 81.043961 148761.734375 86.006477 177139.546875 92.549538 184743.0 96.044838 285366.3125 98.06044 4114505.25 102.000809 71702.867188 107.049477 121102.609375 110.060333 73738.117188 114.00103 19067484.0 114.037064 445414.15625 114.055443 125217.414062 116.070732 215428.671875 118.517387 71613.242188 122.060059 628225.6875 126.037453 103396.3125 126.273483 74615.882812 128.070557 88229.09375 131.049377 125787.203125 134.037079 121403.773438 134.059982 1750208.125 134.070129 88084.757812 137.005402 638580.0 137.070923 213474.09375 139.021133 191843.859375 139.086548 122675.132812 142.031952 85927.445312 142.049896 125631.953125 147.403091 82935.546875 150.675385 70085.820312 153.036972 78238.789062 154.58345 62639.992188 160.028656 67514.453125 160.042511 3052004.25 162.05423 463675.625 163.020905 267146.03125 165.036774 74667.617188 165.065674 1453336.625 167.081604 220660.78125 169.041687 77148.695312 173.059753 252594.84375 174.055389 149387.265625 174.090927 120437.867188 178.031601 505166.8125 180.047546 1917278.0 183.076157 180328.71875 185.060226 100244.140625 185.092529 133571.1875 186.090729 127157.570312 187.074631 136389.3125 189.068466 184877.28125 190.049774 1473780.625 190.065887 43541.0625 192.06514 207680.96875 193.060562 834705.375 194.026428 101635.382812 202.085983 1894256.875 206.02655 361994.28125 208.042435 7143753.5 209.037552 160945.09375 211.053833 163642.90625 211.071045 2679684.0 212.069946 119813.15625 213.054474 246557.859375 214.085876 72245.695312 215.048141 238928.234375 216.102051 446659.46875 222.045105 156056.671875 227.047485 126853.53125 230.081329 430399.78125 234.021698 1590813.375 240.068253 635161.25 246.723618 73922.09375 252.032791 95535.984375 255.041901 306203.03125 258.076172 111928.070312 260.075836 70383.835938 270.075684 289402.0 275.085266 424990.90625 277.10022 357146.625 280.062836 81860.351562 283.186554 78417.398438 287.102081 205623.34375 303.077942 349625.53125 305.095154 585771.4375 321.089935 1116819.0 323.323181 70667.304688 331.071747 103246.90625 349.084442 3005243.25 446.136841 943912.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351637 PEPMASS=468.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCc3ccco3)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H23N3O6S/c1-21(2)16(20(28)29)24-18(27)15(19(24)31-21)23-17(26)14(11-5-7-12(25)8-6-11)22-10-13-4-3-9-30-13/h3-9,14-16,19,22,25H,10H2,1-2H3,(H,23,26)(H,28,29)/t14?,15-,16+,19-/m1/s1 INCHIAUX=LKEVCCSDUADHSR-IHBAFOEMSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351637 SCANS=8610 51.89114 2042.766113 58.921162 2037.44751 68.11235 2396.538818 68.339127 2355.928467 71.81456 2437.06665 74.295326 2328.306641 81.034149 39332.984375 89.060249 5595.247559 91.965172 2450.487061 92.549339 16347.133789 92.555687 4822.971191 108.846046 2370.31665 109.816307 2515.082764 110.597298 2476.079834 112.113159 2451.111084 120.041908 20001.550781 122.060066 3689.158447 126.066017 12178.481445 133.0858 5624.135254 182.024475 106154.0 202.085861 38883.15625 212.031448 71782.921875 217.085434 6941.82959 218.393677 2688.717285 223.051132 5666.381348 224.067917 140108.421875 230.04155 5260.295898 234.113022 18597.724609 242.078781 3181.890869 253.058197 5703.432617 254.154465 5325.479492 254.533569 2451.35498 256.169037 5209.430176 267.039764 11741.936523 269.09082 2729.227051 271.107391 3319.448975 283.175171 5238.358398 293.08847 9593.374023 309.084076 47883.375 327.078491 3303.274658 342.159912 2904.821777 371.066986 3744.584229 371.551483 3578.111328 396.133301 11872.390625 436.356842 9136.813477 440.123688 3706.500732 468.119446 32436.257812 468.382416 6528.157715 END IONS BEGIN IONS TITLE=CCMSLIB00016351638 PEPMASS=428.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1 INCHIAUX=WDFCXEWULSQTFC-SDBHATRESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:2293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351638 SCANS=8611 53.039398 2881.793945 54.021019 5024.455078 54.606739 2384.603516 55.416969 2238.505859 63.522469 2591.898193 81.034088 323768.78125 81.038254 5111.005859 92.550659 5982.933594 97.028816 59034.453125 136.061737 34133.902344 148.0616 385107.09375 148.070679 7409.388184 173.069275 11557.336914 188.09285 43309.621094 196.508453 3261.428467 198.077591 4958.205566 216.044373 21051.908203 216.053024 15886.555664 216.087769 3013858.75 216.122055 15119.558594 216.131027 23634.484375 258.097931 6193.680664 281.210876 2809.546143 330.1185 10075.035156 428.096039 204552.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016351639 PEPMASS=450.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1 INCHIAUX=WDFCXEWULSQTFC-SDBHATRESA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351639 SCANS=8612 50.008419 12579.457031 60.273289 2235.253174 64.343651 2608.373291 64.943001 2486.720459 75.214317 3319.361084 78.029869 2788.509766 78.670067 2532.787598 80.745842 2661.764648 81.033852 12111.016602 84.709244 2485.664062 92.553871 12040.741211 97.028351 13034.735352 108.877274 2407.344727 119.010468 120926.296875 120.966179 145741.578125 120.975227 4423.730469 124.262909 2367.87915 138.976166 3854.85376 143.489731 2981.303467 148.061035 14923.748047 175.984238 5107.738281 216.087708 113591.164062 216.103409 2494.841064 216.986877 6508.300781 234.997437 106996.304688 238.069489 714633.25 253.008118 4571.394043 256.079926 5764.319336 318.035217 3623.253174 330.118835 134614.578125 348.130127 5772.878418 352.09967 10917.225586 370.109711 7938.032227 450.077789 232224.90625 450.14325 3831.728271 450.221741 3678.622559 END IONS BEGIN IONS TITLE=CCMSLIB00016351640 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccco3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H23N3O5S/c1-21(2)16(20(27)28)24-18(26)15(19(24)30-21)23-17(25)14(12-7-4-3-5-8-12)22-11-13-9-6-10-29-13/h3-10,14-16,19,22H,11H2,1-2H3,(H,23,25)(H,27,28)/t14-,15-,16+,19-/m1/s1 INCHIAUX=QPBBMOQXVMNXBS-OAFZBRQQSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351640 SCANS=8613 50.016079 47907.988281 51.305771 47559.59375 53.039471 636995.8125 68.992607 43709.234375 69.045708 64630.035156 70.065941 113436.601562 80.396507 51210.867188 81.015678 81621.828125 81.021347 144044.65625 81.034126 43562988.0 81.044151 301859.40625 81.055473 80086.023438 91.054977 116333.3125 92.549942 375025.5 92.55616 110254.40625 96.044907 1115746.25 97.052696 530955.8125 98.060463 1753356.375 102.001183 66004.1875 106.057907 68613.210938 106.065437 4799874.0 114.001152 544853.9375 114.037521 652656.8125 117.426659 49250.011719 118.065697 333963.875 128.053024 58028.636719 135.402588 53877.257812 143.063171 67211.617188 143.086533 64591.183594 144.080673 54545.519531 146.060043 165541.265625 158.096329 775853.75 160.028702 143445.265625 160.032272 116506.40625 160.042542 6767960.0 161.070648 149790.484375 164.052414 659107.8125 165.066254 230483.78125 168.080704 375988.8125 170.096329 968985.9375 171.08075 251504.609375 172.043808 59346.914062 174.054779 3297420.25 176.070541 1127471.875 182.09668 70802.476562 186.077621 133322.1875 186.091202 10459622.0 187.054062 89846.28125 189.068817 793740.9375 191.081833 214805.15625 192.030045 121158.226562 192.047638 2387529.25 193.061386 113145.59375 196.075653 695738.3125 197.059387 107355.265625 198.091843 148364.390625 200.106339 131398.203125 201.065033 83494.8125 203.080872 85176.515625 210.090881 66444.8125 211.071198 324257.34375 211.088013 76644.8125 214.086014 4235789.5 218.027512 147977.734375 225.101456 254917.71875 240.068634 2044207.125 243.112457 337653.34375 252.068375 107866.898438 253.096985 227578.34375 254.080978 196818.53125 259.092072 111744.65625 271.107727 957433.0625 289.09967 122232.265625 304.086212 83521.039062 305.095551 191108.546875 311.101044 84786.34375 321.115021 80738.734375 333.090271 243219.65625 348.103607 72502.375 350.116516 1948873.375 362.116547 239298.34375 385.122955 74023.84375 385.256958 57639.332031 412.132477 358077.875 430.142914 2236284.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351641 PEPMASS=430.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCc3ccco3)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H23N3O5S/c1-21(2)16(20(27)28)24-18(26)15(19(24)30-21)23-17(25)14(12-7-4-3-5-8-12)22-11-13-9-6-10-29-13/h3-10,14-16,19,22H,11H2,1-2H3,(H,23,25)(H,27,28)/t14-,15-,16+,19-/m1/s1 INCHIAUX=QPBBMOQXVMNXBS-OAFZBRQQSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351641 SCANS=8614 50.738689 21599.005859 50.900082 20781.908203 53.03949 113576.039062 55.711128 23727.962891 60.191891 18582.876953 61.904442 21836.005859 67.212463 21812.681641 81.034119 7112654.0 82.299301 24743.109375 92.549507 112993.976562 96.045036 180125.234375 97.05246 127833.5625 98.060417 331763.71875 106.065437 921058.1875 106.072708 44082.042969 109.067398 22114.728516 114.001167 73829.664062 114.037392 67657.242188 118.065376 36942.695312 128.052841 28299.546875 144.080444 30095.058594 158.096603 133514.453125 160.042542 1090957.5 160.056137 35369.386719 164.053009 100339.507812 165.067047 38312.273438 168.080688 68748.390625 169.065353 25327.84375 170.096283 183205.265625 171.080765 44280.382812 174.054779 568371.625 174.06871 38294.074219 176.070496 191991.234375 186.091156 1704263.25 189.069061 117602.007812 191.081711 30815.859375 192.047485 414999.09375 196.07634 100990.25 197.060333 30971.103516 198.091873 29277.160156 211.070938 41196.015625 214.08606 724351.1875 214.105194 44859.136719 225.103531 64451.949219 240.068283 375180.53125 240.088547 34190.847656 243.112915 65680.539062 251.866486 28453.412109 253.096634 37440.882812 271.107025 197479.890625 305.095184 39376.136719 333.090485 34348.203125 350.116119 445942.75 412.134155 93772.976562 430.143005 482189.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016351642 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccco2)cc1 INCHI=InChI=1S/C12H13NO2/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-8,13H,9H2,1H3 INCHIAUX=XOLWFGQYSFKMFU-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351642 SCANS=8615 50.934841 109214.132812 53.03944 916733.625 81.015427 262303.875 81.024063 796951.9375 81.02636 555090.4375 81.034103 123276672.0 81.044151 807174.3125 81.046677 251003.4375 81.055321 245584.5625 92.550858 572183.375 122.060081 6827480.5 123.067963 5947556.5 123.07692 302989.6875 136.075394 1233450.0 182.195969 137154.921875 204.07402 153653.75 204.101883 4069670.25 204.120041 246830.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016351643 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccco2)cc1 INCHI=InChI=1S/C12H13NO2/c1-14-11-6-4-10(5-7-11)13-9-12-3-2-8-15-12/h2-8,13H,9H2,1H3 INCHIAUX=XOLWFGQYSFKMFU-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:5013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351643 SCANS=8616 52.03162 2454.827637 52.15332 2021.281982 53.039391 19068.054688 64.805687 2692.857666 73.008301 2550.535156 80.860199 2420.883301 81.024117 13092.216797 81.026329 7647.618164 81.034103 2147995.25 81.044113 13452.457031 81.046707 5783.314941 81.052727 3370.967041 82.037453 3763.595459 92.551132 7470.175293 92.731407 2468.073486 95.049408 2671.446045 95.608093 2448.755859 122.050888 2937.57666 122.052856 1890.817627 122.060097 110825.632812 122.069061 4202.352051 123.068047 109365.382812 123.075401 1872.91333 124.029427 2673.998047 136.075546 20972.169922 154.121582 2595.625977 155.363373 2743.703125 176.102203 5489.046875 203.090027 17944.830078 204.101715 91301.09375 204.139069 8639.265625 204.157837 3502.594971 204.179337 3743.093018 210.239288 2619.144287 END IONS BEGIN IONS TITLE=CCMSLIB00016351644 PEPMASS=324.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NCc2ccco2)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H17N3O6/c18-7-9-11(19)12(20)13(23-9)17-4-3-10(16-14(17)21)15-6-8-2-1-5-22-8/h1-5,9,11-13,18-20H,6-7H2,(H,15,16,21)/t9-,11-,12-,13-/m1/s1 INCHIAUX=OWGQEHVCSIBEEF-OJAKKHQRSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351644 SCANS=8617 53.03952 12098.529297 59.0611 31311.09375 62.181198 7276.671387 70.402588 4959.038086 76.876297 5265.921875 81.034088 2102201.75 83.061172 8634.036133 98.041428 7849.395996 99.072922 14388.794922 101.042252 26104.916016 103.809097 6053.052246 108.072983 20226.060547 109.076378 18838.201172 111.055717 8841.620117 112.050758 26562.642578 117.037979 7411.999512 121.057213 9505.483398 124.050613 1136984.375 124.086113 9495.991211 125.070862 20972.796875 126.065666 8889.004883 127.067497 11429.337891 136.067505 13180.012695 138.083344 14818.920898 142.060867 13890.78418 146.063187 45930.828125 148.050919 14241.400391 148.067459 28934.910156 149.074936 12062.567383 150.082596 34677.089844 152.098862 8886.769531 154.049591 7685.822754 159.071228 54769.386719 160.066833 8824.014648 167.064285 11392.576172 169.07933 64754.507812 177.09436 27001.357422 178.103149 8348.660156 179.110016 18692.238281 180.039139 10688.441406 192.00882 10968.819336 192.040878 45625.628906 192.048813 52248.253906 192.062698 108459.40625 192.076508 6804826.0 192.105743 26210.898438 192.113327 39206.792969 194.122314 12691.842773 195.130203 27230.78125 199.070251 8401.650391 206.12207 37114.148438 210.076263 8452.463867 216.130768 20444.515625 218.145859 16040.103516 220.125137 27598.050781 221.092346 12226.59668 226.095932 9940.808594 226.118256 18639.855469 234.140091 22131.478516 235.150574 15670.079102 236.100311 8379.958984 236.154831 7306.717773 237.086777 13189.165039 239.102051 56449.316406 248.102585 18870.982422 249.086548 23629.123047 253.127869 18206.574219 266.082581 7676.748535 266.08902 5674.493652 266.112488 427854.5 266.141663 13698.588867 276.844788 6990.909668 279.14389 14706.259766 280.12619 13113.15918 289.128693 28353.896484 297.155273 13942.530273 306.156891 15931.133789 307.139252 265773.875 324.12442 19417.648438 324.166107 534340.6875 324.228912 15910.99707 END IONS BEGIN IONS TITLE=CCMSLIB00016351645 PEPMASS=192.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NCc2ccco2)cc[nH]1 INCHI=InChI=1S/C9H9N3O2/c13-9-10-4-3-8(12-9)11-6-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11,12,13) INCHIAUX=PPZNKEWLJJEHRV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:556 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351645 SCANS=8618 51.02383 6823.899902 52.03154 5241.222168 53.039398 58936.234375 53.04174 4377.318848 62.552589 2503.906006 63.934349 2223.500244 74.06057 5147.32373 80.681221 3011.896973 81.007011 4563.069824 81.01516 14491.693359 81.023987 58828.480469 81.026237 33711.648438 81.034103 9528107.0 81.041847 63457.144531 81.04406 58752.300781 81.046951 26972.259766 81.049843 12896.709961 81.05587 10159.03418 81.063766 4064.178223 92.551804 3721.596924 101.042557 3223.975586 112.050552 9758.52832 124.05043 49919.988281 124.075272 4390.702637 148.078003 7945.189453 149.058304 10455.130859 150.065933 20689.644531 153.113647 8583.740234 154.12204 9883.857422 164.081558 23030.291016 165.13063 13616.039062 168.456345 2851.296387 174.066452 7907.427246 174.14856 4376.115723 192.039871 9478.926758 192.076508 1185081.375 192.104233 29206.9375 192.122971 6280.695801 192.138107 9281.634766 192.15686 4893.689453 END IONS BEGIN IONS TITLE=CCMSLIB00016351646 PEPMASS=192.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1nc(NCc2ccco2)cc[nH]1 INCHI=InChI=1S/C9H9N3O2/c13-9-10-4-3-8(12-9)11-6-7-2-1-5-14-7/h1-5H,6H2,(H2,10,11,12,13) INCHIAUX=PPZNKEWLJJEHRV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351646 SCANS=8619 53.03933 11181.643555 57.02272 1787.220093 66.195679 1640.54834 72.081573 10759.566406 74.060799 3150.783936 81.018188 3342.412354 81.0243 8258.536133 81.026352 7918.904297 81.034126 1481145.0 81.044296 10010.927734 82.037323 2589.290283 84.081306 2785.373047 85.065338 18130.189453 86.068802 3594.873291 88.022163 7019.378906 89.071426 7493.591797 90.074898 5137.311523 92.55159 4792.029297 95.049156 2413.205322 101.042557 2094.92749 101.071259 4801.192383 102.07473 5814.650391 102.091873 5999.237793 122.060188 2861.580566 124.050346 8390.709961 124.075813 4032.070557 130.122833 2649.702637 132.120575 2117.661377 148.07843 2633.19165 150.066742 3790.942627 150.091156 8616.626953 156.138336 14691.728516 163.09877 11199.835938 164.08168 4749.702637 165.130142 4285.380859 173.177185 2408.55542 174.094559 21577.443359 174.133041 5540.336426 174.148758 69182.945312 174.161682 2361.605957 175.0896 33886.214844 177.114929 6982.317383 192.07663 251797.25 192.101807 24039.748047 192.138992 64031.144531 192.159424 92387.179688 END IONS BEGIN IONS TITLE=CCMSLIB00016351647 PEPMASS=444.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccco2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C15H18N5O9P/c21-10-8(5-28-30(24,25)26)29-14(11(10)22)20-6-17-9-12(20)18-15(19-13(9)23)16-4-7-2-1-3-27-7/h1-3,6,8,10-11,14,21-22H,4-5H2,(H2,24,25,26)(H2,16,18,19,23)/t8-,10-,11-,14-/m1/s1 INCHIAUX=OXQXBAUOLARVQL-IDTAVKCVSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351647 SCANS=8620 53.039581 2138.064209 53.896511 2070.599121 56.13961 2393.098389 81.021118 3420.707764 81.03405 122245.507812 81.038902 5339.283203 92.550438 8379.186523 97.028793 25177.351562 137.696823 2569.731689 143.515564 2481.130371 152.056168 4467.670898 155.209549 2891.666992 160.141022 2384.972168 163.074905 2802.476074 164.056366 435034.8125 188.056458 6061.670898 212.910385 2734.266602 213.93074 3137.134521 229.045319 3410.2229 232.082489 631785.625 240.973709 2709.290527 407.451813 2873.260742 END IONS BEGIN IONS TITLE=CCMSLIB00016351648 PEPMASS=466.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccco2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C15H18N5O9P/c21-10-8(5-28-30(24,25)26)29-14(11(10)22)20-6-17-9-12(20)18-15(19-13(9)23)16-4-7-2-1-3-27-7/h1-3,6,8,10-11,14,21-22H,4-5H2,(H2,24,25,26)(H2,16,18,19,23)/t8-,10-,11-,14-/m1/s1 INCHIAUX=OXQXBAUOLARVQL-IDTAVKCVSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:2686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351648 SCANS=8621 55.64183 2271.108154 56.875351 2518.423096 56.90604 2176.842285 63.978008 2083.591553 64.879021 2076.7146 68.863853 2412.134521 70.554413 2269.556885 78.08831 2425.958008 89.437714 2367.854248 92.553207 3141.163086 101.536629 2861.098633 119.010338 27625.585938 120.966217 33151.507812 163.327805 2771.676514 164.056412 7704.643066 202.428101 2657.837158 206.229752 3173.731689 222.060684 2726.803955 232.081604 4540.669922 234.998032 13363.641602 254.064346 305581.71875 301.91684 3040.263916 386.105133 5863.440918 386.482269 2806.000977 466.072205 57326.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016351649 PEPMASS=364.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCc2ccco2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C15H17N5O6/c21-5-8-10(22)11(23)14(26-8)20-6-17-9-12(20)18-15(19-13(9)24)16-4-7-2-1-3-25-7/h1-3,6,8,10-11,14,21-23H,4-5H2,(H2,16,18,19,24)/t8-,10-,11-,14-/m1/s1 INCHIAUX=BQSBZCKCCHDICY-IDTAVKCVSA-N PUBMED=Furfural_Amine_batch4_P4_D6.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351649 SCANS=8622 53.03973 3157.63501 58.01989 2684.698975 60.194 2281.367188 63.380901 2362.522461 69.070442 8704.233398 71.982674 12815.148438 76.21228 2407.444092 81.034073 252203.296875 81.037987 4159.14209 81.527763 3010.546143 92.547752 3384.803711 92.552872 6127.436035 98.059776 2495.007568 103.020638 2616.063965 120.080849 7642.999023 121.064903 11491.595703 122.059891 8650.59375 133.049393 4804.291504 133.680954 3105.426758 136.061661 48085.78125 136.0755 85453.992188 152.056503 4307.290039 153.040207 12606.318359 156.013458 3899.428467 164.056412 893883.75 164.085236 6906.261719 188.056244 8029.90625 190.07196 3192.195312 202.026474 5020.545898 214.073074 3682.208984 217.577225 3062.616211 220.168945 7609.685547 222.185043 7794.460938 232.035294 9814.512695 232.082535 1579676.5 232.131454 13279.149414 234.184891 128940.421875 234.20845 6190.533691 243.091553 2540.277344 248.375183 2994.580811 250.142258 4852.682617 255.142181 4117.173828 332.293304 28285.808594 337.097839 8184.13916 364.166748 3885.459961 364.247864 5520.061035 364.319977 210934.40625 369.303406 2900.848877 END IONS BEGIN IONS TITLE=CCMSLIB00016351650 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C)C(=O)O INCHI=InChI=1S/C8H15NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h5,7,9H,4H2,1-3H3,(H,11,12) INCHIAUX=SQEPZMAFVFXPIL-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351650 SCANS=8623 70.065903 275530.25 70.071503 4376.864746 88.076279 79776.890625 92.549316 6028.495605 92.554176 4195.998047 102.956612 2626.775635 113.07914 4066.052979 116.05381 10294.082031 116.057571 10106.24707 116.070847 1865313.875 116.087921 11103.96875 123.881844 2564.244873 128.107162 8879.135742 129.101898 5528.432129 139.095627 4382.902344 144.701614 2601.411621 156.121399 3953.959717 157.104843 4063.587158 164.483292 2925.070068 174.013641 3164.939453 174.091599 6499.427734 174.112915 18392.064453 174.132141 7944.648926 END IONS BEGIN IONS TITLE=CCMSLIB00016351651 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H22N4O3/c1-7(6-8(2)16)15-9(10(17)18)4-3-5-14-11(12)13/h7,9,15H,3-6H2,1-2H3,(H,17,18)(H4,12,13,14) INCHIAUX=AWGULUWVPKIJAV-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351651 SCANS=8624 51.783718 2486.386475 56.050339 3421.575195 60.056469 26834.435547 64.354912 2138.96875 70.065887 56017.5625 72.081543 15541.025391 86.268913 2485.542969 97.076477 13600.130859 98.068062 2647.37915 98.09687 606028.9375 98.101768 10599.395508 112.087158 51082.191406 113.071457 3018.849609 114.090912 4633.721191 114.102821 192220.453125 115.123222 3916.230469 116.07077 47718.851562 128.618393 2527.608887 130.097458 74412.867188 130.341293 2535.269775 138.127899 15592.754883 140.118027 45056.410156 140.127838 4678.207031 141.101944 11296.416016 142.086227 162681.46875 142.095703 3662.103027 157.10881 9069.208008 157.144669 480879.96875 158.0923 69488.40625 158.1035 1830.090942 175.118805 560528.4375 183.124313 4666.242676 184.107773 18856.443359 197.175873 16331.287109 200.127335 5330.774414 201.134598 326093.84375 201.148743 4684.06543 201.154785 4095.895752 213.170975 5443.605469 238.178101 2897.469971 241.165451 8571.198242 259.118408 23831.818359 259.176178 366445.53125 259.197876 4636.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016351652 PEPMASS=281.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H22N4O3/c1-7(6-8(2)16)15-9(10(17)18)4-3-5-14-11(12)13/h7,9,15H,3-6H2,1-2H3,(H,17,18)(H4,12,13,14) INCHIAUX=AWGULUWVPKIJAV-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351652 SCANS=8625 54.81789 2161.296875 74.821503 1957.487305 78.401802 2209.736328 90.545067 2130.402344 92.047569 8878.139648 92.550842 12824.134766 100.186333 2380.879883 135.848129 2606.501465 136.036911 58014.757812 137.068405 12509.131836 137.104828 55451.832031 138.052505 16382.663086 162.063873 21015.037109 162.099518 11648.644531 163.084061 71269.695312 163.094437 1477.295776 164.067947 23112.300781 178.058563 10500.099609 179.074219 3320.619629 179.090408 82774.140625 179.12648 188093.171875 180.074203 37381.328125 197.08226 3758.939941 197.100723 103064.46875 205.105911 102009.445312 206.089951 4799.146973 219.158066 8539.128906 221.125885 95268.148438 222.109924 5243.726074 223.116333 279683.5625 240.156357 16490.425781 242.100311 24951.951172 250.087662 3333.178467 263.105469 3097.044678 263.118805 3115.956299 263.147614 142166.375 281.099518 2467.95166 281.158112 95307.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351653 PEPMASS=259.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C11H22N4O3/c1-7(6-8(2)16)15-11(13)14-5-3-4-9(12)10(17)18/h7,9H,3-6,12H2,1-2H3,(H,17,18)(H3,13,14,15) INCHIAUX=CWSWRKQFQJNDJF-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351653 SCANS=8626 51.783718 2486.386475 56.050339 3421.575195 60.056469 26834.435547 64.354912 2138.96875 70.065887 56017.5625 72.081543 15541.025391 86.268913 2485.542969 97.076477 13600.130859 98.068062 2647.37915 98.09687 606028.9375 98.101768 10599.395508 112.087158 51082.191406 113.071457 3018.849609 114.090912 4633.721191 114.102821 192220.453125 115.123222 3916.230469 116.07077 47718.851562 128.618393 2527.608887 130.097458 74412.867188 130.341293 2535.269775 138.127899 15592.754883 140.118027 45056.410156 140.127838 4678.207031 141.101944 11296.416016 142.086227 162681.46875 142.095703 3662.103027 157.10881 9069.208008 157.144669 480879.96875 158.0923 69488.40625 158.1035 1830.090942 175.118805 560528.4375 183.124313 4666.242676 184.107773 18856.443359 197.175873 16331.287109 200.127335 5330.774414 201.134598 326093.84375 201.148743 4684.06543 201.154785 4095.895752 213.170975 5443.605469 238.178101 2897.469971 241.165451 8571.198242 259.118408 23831.818359 259.176178 366445.53125 259.197876 4636.430176 END IONS BEGIN IONS TITLE=CCMSLIB00016351654 PEPMASS=281.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C11H22N4O3/c1-7(6-8(2)16)15-11(13)14-5-3-4-9(12)10(17)18/h7,9H,3-6,12H2,1-2H3,(H,17,18)(H3,13,14,15) INCHIAUX=CWSWRKQFQJNDJF-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351654 SCANS=8627 54.81789 2161.296875 74.821503 1957.487305 78.401802 2209.736328 90.545067 2130.402344 92.047569 8878.139648 92.550842 12824.134766 100.186333 2380.879883 135.848129 2606.501465 136.036911 58014.757812 137.068405 12509.131836 137.104828 55451.832031 138.052505 16382.663086 162.063873 21015.037109 162.099518 11648.644531 163.084061 71269.695312 163.094437 1477.295776 164.067947 23112.300781 178.058563 10500.099609 179.074219 3320.619629 179.090408 82774.140625 179.12648 188093.171875 180.074203 37381.328125 197.08226 3758.939941 197.100723 103064.46875 205.105911 102009.445312 206.089951 4799.146973 219.158066 8539.128906 221.125885 95268.148438 222.109924 5243.726074 223.116333 279683.5625 240.156357 16490.425781 242.100311 24951.951172 250.087662 3333.178467 263.105469 3097.044678 263.118805 3115.956299 263.147614 142166.375 281.099518 2467.95166 281.158112 95307.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016351655 PEPMASS=217.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C9H16N2O4/c1-5(3-6(2)12)11-7(9(14)15)4-8(10)13/h5,7,11H,3-4H2,1-2H3,(H2,10,13)(H,14,15) INCHIAUX=XAOQUSZUSLQJOK-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351655 SCANS=8628 53.328861 3776.535156 56.050381 10926.194336 60.67738 3620.79541 70.066048 11872.947266 71.982819 108596.8125 72.081421 9720.480469 73.084961 6447.583008 82.024582 4939.567383 84.081413 19997.708984 86.01545 149944.5625 87.055908 50962.777344 89.264389 4454.961426 90.120239 4517.842285 90.977249 31832.193359 96.045113 8426.629883 98.060501 74035.007812 100.039688 93141.921875 107.318687 4355.06543 112.075912 9531.295898 113.065109 3828.222656 113.071213 170505.59375 113.079163 6718.352051 114.055199 190086.546875 115.087196 8778.820312 117.61277 4172.830566 118.065102 7412.59082 118.086563 16794.125 119.089653 17485.960938 129.102203 18418.548828 130.086151 18171.212891 130.106094 35212.816406 131.081955 16755.195312 133.060287 11630.501953 141.065918 15277.50293 142.04985 799030.9375 150.426224 4252.769531 154.085342 5940.681152 158.081207 24147.763672 158.117676 4471.510254 159.041443 7686.805664 159.049469 13538.268555 159.076324 2484340.25 170.281418 4296.939453 171.11232 6594.366699 175.107834 8888.126953 176.065903 20358.357422 176.11084 20935.646484 200.164383 5442.770508 216.062622 4512.401855 217.118301 40910.289062 217.154297 6203.01416 217.190613 18569.798828 222.957428 4432.877441 225.748978 4460.368652 END IONS BEGIN IONS TITLE=CCMSLIB00016351656 PEPMASS=239.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C9H16N2O4/c1-5(3-6(2)12)11-7(9(14)15)4-8(10)13/h5,7,11H,3-4H2,1-2H3,(H2,10,13)(H,14,15) INCHIAUX=XAOQUSZUSLQJOK-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351656 SCANS=8629 56.219761 3545.152588 66.377983 3884.727783 66.933502 3771.866943 67.479187 3873.38501 68.876846 4195.355469 69.186523 3475.296387 70.093849 4641.184082 73.055511 3784.377197 100.036087 3913.050293 107.047127 4880.123535 110.022003 4369.889648 124.073303 5782.65625 136.073288 23791.505859 137.068451 323404.5625 138.016052 54458.835938 150.088959 77785.890625 155.029953 9982.496094 155.042664 199402.4375 176.064926 9786.242188 177.099335 13230.313477 180.062943 43276.777344 181.058212 497147.375 185.096725 4808.716309 197.089355 12725.823242 198.092422 41519.410156 198.110352 18860.400391 208.561783 4245.347168 222.074066 7800.05957 239.074905 7520.105469 239.099854 358406.71875 239.171509 4936.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016351657 PEPMASS=218.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO5/c1-5(3-6(2)11)10-7(9(14)15)4-8(12)13/h5,7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=NLKPWWQPRQNDPM-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351657 SCANS=8630 57.91227 2501.32251 60.680199 2338.775635 67.700752 2614.177002 70.065933 7775.090332 71.982857 2690.582031 72.045113 2731.578857 86.097023 28386.546875 88.039917 31740.888672 92.549232 5148.901367 96.044937 5612.368164 99.008957 2899.296631 100.039757 77720.8125 112.112694 7767.765137 114.024193 2660.806641 114.055267 285683.5 114.102623 4765.756348 114.12796 14023.018555 120.978432 2919.643066 124.039543 3107.270264 132.065521 8783.905273 132.101776 16508.591797 142.049911 569691.5625 154.159637 3202.255859 158.117722 15608.472656 159.157166 6261.571777 160.009079 3539.131348 160.060364 1587826.5 160.087402 10923.476562 172.169632 34615.910156 218.101715 11256.011719 218.174988 56715.3125 218.207199 4883.866699 END IONS BEGIN IONS TITLE=CCMSLIB00016351658 PEPMASS=240.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO5/c1-5(3-6(2)11)10-7(9(14)15)4-8(12)13/h5,7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=NLKPWWQPRQNDPM-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351658 SCANS=8631 65.077637 3652.622803 67.748833 3005.57251 87.945824 3718.522217 91.060631 3762.994629 92.549042 7661.219727 92.554863 7284.951172 99.990623 3386.416748 107.047012 6020.349121 110.936218 3394.426025 113.321938 3218.9646 124.073433 8984.288086 126.089058 5331.696289 138.052505 140733.21875 138.102371 13382.335938 138.999893 12760.616211 152.351868 3667.736572 156.026566 171057.921875 164.107162 4563.413574 168.365585 3593.311768 178.083847 10696.124023 182.042206 893941.5 182.09108 6327.833496 194.084427 13217.146484 222.126556 3666.209717 222.147339 5666.824707 223.14946 5182.833008 240.084076 296252.15625 240.134949 4192.591797 240.155731 55272.785156 240.172791 6022.549316 END IONS BEGIN IONS TITLE=CCMSLIB00016351659 PEPMASS=253.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C10H18N2O4/c1-6(5-7(2)13)12-8(10(15)16)3-4-9(11)14/h6,8,12H,3-5H2,1-2H3,(H2,11,14)(H,15,16) INCHIAUX=ANVWOWDNLZCWNE-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351659 SCANS=8632 55.49567 1633.915405 70.830566 1914.962769 71.982841 13967.765625 80.535683 1604.333008 86.015381 34608.0 92.552696 5756.1875 102.055038 2772.966553 120.080917 2871.459229 121.084717 3753.851318 124.036324 2634.960693 151.047821 42165.632812 151.084091 182676.5 151.10199 3084.016357 152.031738 26620.240234 167.088608 2713.634766 169.058197 68306.632812 178.235626 1861.691162 191.115479 6185.029297 195.073898 258559.828125 212.144577 2314.589844 230.212357 1986.182617 235.104584 5882.344238 236.088394 9728.967773 253.115341 90683.367188 253.157852 15563.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016351660 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O4/c1-7(2)11(12(17)18)14-10(16)6-13-8(3)5-9(4)15/h7-8,11,13H,5-6H2,1-4H3,(H,14,16)(H,17,18)/t8?,11-/m0/s1 INCHIAUX=XRZAUYXZOSWVTD-LYNSQETBSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351660 SCANS=8633 50.280251 13073.21875 56.05022 93663.71875 61.499599 10037.944336 72.081482 128365.5625 73.197906 9391.667969 84.081291 17163.371094 85.065323 14387.280273 86.096947 12471.338867 91.641808 11132.392578 92.552116 17382.080078 93.697304 10180.261719 98.096863 188358.921875 102.055122 14914.035156 112.133812 11174.350586 114.091621 44677.046875 118.086403 121050.65625 129.102295 123178.023438 133.101425 15189.705078 134.104828 22437.734375 137.107391 17942.761719 144.080597 22943.726562 144.101608 89636.984375 155.117737 4282434.5 157.096802 30024.005859 158.059692 85202.53125 167.733231 11916.425781 173.070587 17148.779297 175.107498 240863.71875 183.112473 148394.8125 201.083786 47069.613281 201.091858 27419.667969 201.123169 7629167.5 201.153442 37767.882812 201.162064 44918.386719 241.133652 14096.404297 241.154358 83776.5625 259.115723 63681.125 259.142853 65569.242188 259.165466 105305.867188 259.198792 63844.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016351661 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O4/c1-7(2)11(12(17)18)14-10(16)6-13-8(3)5-9(4)15/h7-8,11,13H,5-6H2,1-4H3,(H,14,16)(H,17,18)/t8?,11-/m0/s1 INCHIAUX=XRZAUYXZOSWVTD-LYNSQETBSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351661 SCANS=8634 56.050201 62245.359375 59.153481 6495.207031 62.775341 6985.932129 72.081482 60717.144531 84.081322 16852.572266 85.065224 8831.594727 92.553673 12361.588867 98.096909 112392.25 114.091637 36808.886719 118.079063 9658.982422 118.086487 69168.21875 129.102219 98332.945312 133.101852 16505.666016 134.105148 13917.442383 137.107101 10403.951172 144.081406 12524.472656 144.101624 51759.515625 155.117737 2317561.5 157.097687 15556.297852 158.059982 66378.234375 162.29425 7291.472656 173.070831 13074.90625 175.107529 83851.882812 183.089905 9595.375 183.112701 65771.171875 201.123169 3804699.25 215.117523 10822.99707 241.132187 19134.996094 241.154434 39853.941406 259.141998 44467.402344 259.169037 54953.859375 259.198395 59981.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016351662 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O4/c1-7(2)11(12(17)18)14-10(16)6-13-8(3)5-9(4)15/h7-8,11,13H,5-6H2,1-4H3,(H,14,16)(H,17,18)/t8?,11-/m0/s1 INCHIAUX=XRZAUYXZOSWVTD-LYNSQETBSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351662 SCANS=8635 50.12796 1681.192383 56.050499 8487.741211 58.55481 1720.877441 66.495911 2234.33667 72.081299 8646.973633 79.605972 1873.904175 84.081093 2200.916992 84.304092 1704.726196 86.096626 4219.397461 88.04377 2151.874023 92.550247 2885.723389 97.076317 9103.489258 98.079468 3786.488281 98.096931 11714.999023 99.151772 1882.15271 105.070129 5472.522461 106.073372 6314.285645 106.747581 2446.499268 109.076347 2684.242188 114.091454 4492.242676 118.086067 8460.938477 124.087463 9753.057617 125.090309 5517.583984 126.103043 3996.531006 128.106384 2264.445801 129.102325 9501.089844 133.101196 101123.375 133.109558 1398.112305 134.104523 137746.125 144.080658 6056.082031 144.102142 7345.435059 155.117767 288340.28125 158.059982 7264.349609 175.107651 9379.243164 183.112473 7389.569336 200.125946 4555.254883 201.106934 9602.169922 201.12323 443696.84375 232.209229 4079.980469 241.154602 5623.704102 242.172928 20349.525391 242.432663 2259.439209 259.116791 114259.710938 259.142883 8928.916016 259.171326 4437.147461 259.199585 274518.3125 272.109467 1981.28894 END IONS BEGIN IONS TITLE=CCMSLIB00016351663 PEPMASS=281.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C12H22N2O4/c1-7(2)11(12(17)18)14-10(16)6-13-8(3)5-9(4)15/h7-8,11,13H,5-6H2,1-4H3,(H,14,16)(H,17,18)/t8?,11-/m0/s1 INCHIAUX=XRZAUYXZOSWVTD-LYNSQETBSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:922 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351663 SCANS=8636 57.11554 2015.345947 62.451382 1866.319092 65.560043 1953.11377 78.069267 1727.721924 88.444801 1850.060913 92.548782 1984.884644 92.55365 4690.480469 98.021721 3175.107178 101.37825 2350.24585 120.044449 9591.514648 124.037033 91321.90625 124.046127 4818.343262 128.390549 1910.680054 133.101303 10695.235352 134.104477 19506.527344 136.072891 2340.443115 138.821411 2501.698242 140.067856 3012.954346 146.132675 2637.398682 164.068283 2947.733643 177.076508 2024.936401 182.078598 122117.195312 190.482483 2249.820068 195.077026 3502.724609 197.089554 8009.20166 203.137344 2000.040283 204.130966 5689.950684 206.117569 16744.515625 217.124863 8951.74707 218.147064 2638.988525 219.751419 1997.160522 221.091965 6863.984375 223.105042 167402.890625 223.127411 4245.76416 236.130508 2230.904541 242.149506 4995.615234 250.13562 4850.068848 254.70047 2143.017578 263.167877 3068.387939 264.151398 8053.066406 281.147003 263940.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016351664 PEPMASS=240.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O3/c1-7(3-8(2)15)14-10(11(16)17)4-9-5-12-6-13-9/h5-7,10,14H,3-4H2,1-2H3,(H,12,13)(H,16,17) INCHIAUX=JRHLVHNMPKFQRH-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351664 SCANS=8637 54.3908 6707.570801 55.070011 6488.418457 56.050579 9827.803711 59.234581 7329.525879 60.231098 7015.055176 62.254181 7920.227539 63.632462 7358.873047 76.559319 8145.928711 78.946007 7927.610352 83.060959 28789.179688 85.065193 9091.55957 92.55204 41185.699219 95.060867 975270.8125 95.087463 8275.145508 109.064102 18949.085938 109.076607 19230.414062 110.063927 8772.515625 110.071609 270341.1875 121.076393 20374.410156 136.086807 72949.890625 138.074234 12490.444336 138.08075 31597.107422 138.102539 4468021.5 138.119537 16965.296875 138.124756 30900.59375 138.131241 14009.870117 149.950775 9342.804688 151.086685 20959.46875 156.076736 864848.9375 156.095291 12408.869141 178.134018 127224.570312 182.092346 1741696.75 194.129578 70317.039062 222.124969 15109.46875 240.135071 132449.8125 240.157181 20438.613281 241.116165 15465.075195 END IONS BEGIN IONS TITLE=CCMSLIB00016351665 PEPMASS=262.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C11H17N3O3/c1-7(3-8(2)15)14-10(11(16)17)4-9-5-12-6-13-9/h5-7,10,14H,3-4H2,1-2H3,(H,12,13)(H,16,17) INCHIAUX=JRHLVHNMPKFQRH-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351665 SCANS=8638 58.065899 3050.969482 60.653198 2769.214355 71.982841 3479.591797 77.411987 2972.05127 77.454903 3122.410156 82.910423 3862.095947 84.56691 3238.790527 84.782982 3393.551025 90.977119 10632.481445 92.552719 15650.631836 97.308487 3707.180908 116.107628 3455.697021 121.038223 5214.212891 133.03717 12601.161133 137.064957 3459.774414 138.102951 3819.670898 146.563644 3418.801514 147.366516 3653.400146 148.111816 7036.364746 160.084442 606356.4375 175.097321 6468.223145 178.042358 7352.41748 178.058594 293851.1875 178.074753 6678.277832 178.094391 58330.351562 194.022171 832815.1875 200.115723 13107.25293 204.07431 620119.0 205.410461 3449.604492 221.075882 4481.65625 234.165344 8454.84375 238.867645 3712.481445 262.116089 344029.5625 262.184875 10799.067383 263.09845 4589.070801 END IONS BEGIN IONS TITLE=CCMSLIB00016351666 PEPMASS=202.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C9H15NO2S/c1-6(5-7(2)11)10-8-3-4-13-9(8)12/h6,8,10H,3-5H2,1-2H3/t6?,8-/m0/s1 INCHIAUX=YLWPNSPUPRFJNI-XDKWHASVSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351666 SCANS=8639 52.99157 13070.450195 53.81963 11563.841797 54.089531 14169.113281 55.8367 15667.430664 56.050369 14325.165039 60.49205 13323.305664 68.050377 19345.109375 69.070473 35862.90625 70.065819 236794.046875 72.081383 80465.015625 80.256897 15143.851562 92.552498 20171.207031 98.090347 33836.851562 98.096878 856570.6875 100.470917 14309.988281 108.880447 13811.53125 113.041878 46084.925781 116.017097 26146.513672 116.053291 318641.1875 116.070808 700000.25 116.107323 192618.578125 116.513199 15156.629883 116.62265 19050.167969 122.096588 70363.5625 124.112572 98222.882812 132.75174 17960.197266 134.491623 16064.841797 136.336945 16426.861328 138.127884 28662.865234 142.032196 26175.205078 142.086258 1132308.125 142.095703 27629.03125 144.047668 503841.125 144.080841 63515.210938 144.101822 2967785.25 150.0914 30725.134766 156.084061 708525.8125 156.125031 30494.730469 156.138229 706549.375 160.538391 16187.082031 174.094589 659518.625 184.078964 2095681.625 184.096008 38155.066406 184.115204 26411.833984 184.132965 232344.203125 202.074341 32121.001953 202.089676 2061424.25 202.12323 36724.703125 202.143555 5579018.0 202.181137 126183.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016351667 PEPMASS=202.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C9H15NO2S/c1-6(5-7(2)11)10-8-3-4-13-9(8)12/h6,8,10H,3-5H2,1-2H3/t6?,8-/m0/s1 INCHIAUX=YLWPNSPUPRFJNI-XDKWHASVSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351667 SCANS=8640 51.531731 25618.306641 54.83614 24852.455078 56.09285 25168.375 61.343639 25824.396484 69.070328 60853.140625 70.065872 376352.59375 73.742027 23739.853516 74.637909 26336.818359 92.549347 41755.480469 92.554207 50137.601562 98.096893 198752.828125 102.091377 34320.65625 113.042503 143990.296875 114.091599 45373.765625 114.910973 34128.199219 116.053001 56775.617188 116.070824 1141975.875 122.090553 22662.363281 122.096649 263666.78125 124.112396 305014.5 139.057404 38967.089844 142.086227 1753160.0 142.095825 25823.099609 143.088989 36606.640625 144.047607 452496.65625 144.092896 27873.470703 144.101868 223261.484375 150.079788 32583.794922 150.091156 86949.78125 156.084076 2190732.0 156.094391 20990.931641 156.138245 1064137.25 174.079086 53715.269531 174.09462 2185519.75 174.11055 47928.679688 184.078964 6396519.0 184.132843 317054.59375 202.0896 6090425.0 202.109848 36598.152344 202.143509 8724442.0 202.181213 203190.9375 202.550461 30218.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016351668 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-5-7(2)10(11(14)15)12-8(3)6-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7-,8?,10-/m0/s1 INCHIAUX=VZXBKOULWHNHBM-OFQRNFBNSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351668 SCANS=8641 52.78418 1541.239014 63.52914 1608.638672 69.071129 5670.262207 70.066238 5643.337891 72.08194 7225.640625 83.8908 1560.611206 86.097107 17023.832031 86.945831 2110.000732 89.740799 1740.815796 92.553307 5135.436523 94.633507 1647.314331 97.07682 4697.009766 98.097237 6657.95752 101.060204 13562.951172 102.091713 2287.249023 109.715157 1851.189331 112.105042 2446.239502 112.112381 121476.21875 114.091873 7564.458496 116.070992 3864.884033 120.617737 2136.92749 123.99942 1995.750854 130.068451 3796.831787 130.086426 10502.868164 130.122559 29340.296875 140.107544 2387.78833 142.086456 7567.488281 143.153946 2378.639404 144.102158 5856.099609 156.083801 2067.258545 156.087494 2178.3125 156.1017 31789.912109 156.138168 6847.736328 157.123856 1404.643921 157.133408 77453.101562 157.169739 2985.427002 158.064148 10310.3125 158.117508 438215.40625 158.503448 2221.356445 168.11911 5724.830078 170.117523 2477.999023 170.153702 7545.443359 184.114014 5042.274902 184.132202 3149.906494 186.166306 5942.557617 216.103714 8145.447754 216.122284 12386.481445 216.158386 80096.453125 216.206223 2665.300537 216.241364 3451.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016351669 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-5-7(2)10(11(14)15)12-8(3)6-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7-,8?,10-/m0/s1 INCHIAUX=VZXBKOULWHNHBM-OFQRNFBNSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351669 SCANS=8642 54.039181 6997.020508 58.066002 3836.819092 58.211689 2896.945068 69.070663 14714.996094 70.062767 5008.875488 70.065872 189135.515625 72.081444 6260.976562 72.888184 3013.889893 77.652893 3183.435303 86.09684 9817.5 92.549393 15135.958984 97.182747 4772.942871 98.096817 70900.882812 116.118423 20904.886719 119.731003 3178.678711 128.070602 7072.523438 128.107224 5416.902344 130.086288 656250.0625 138.127518 23639.519531 142.086426 4751.886719 151.937393 4901.27832 156.101883 654311.25 156.138184 420555.8125 157.169601 4889.36084 160.107254 7842.015137 198.130203 7799.362793 198.148758 131762.5625 198.221313 5339.117676 216.115784 20905.191406 216.159286 3498589.25 216.193359 24878.136719 216.201141 14408.100586 216.228882 47020.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351670 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-5-7(2)10(11(14)15)12-8(3)6-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7-,8?,10-/m0/s1 INCHIAUX=VZXBKOULWHNHBM-OFQRNFBNSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351670 SCANS=8643 52.22036 25341.763672 56.947868 26189.207031 69.070709 59526.765625 84.113541 30063.896484 86.097 631007.8125 92.552261 57077.792969 92.669067 30495.0 102.055969 33603.59375 102.571442 29684.578125 112.112373 4485842.0 119.428368 25906.074219 130.122635 1017271.125 158.090057 115715.265625 158.117462 15371257.0 170.153442 170200.828125 216.159088 240795.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016351671 PEPMASS=233.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-5-7(2)10(11(14)15)12-8(3)6-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15)/t7-,8?,10-/m0/s1 INCHIAUX=VZXBKOULWHNHBM-OFQRNFBNSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351671 SCANS=8644 50.815571 5586.986816 55.674149 7158.162598 69.070648 36768.464844 70.066048 8580.103516 84.081413 1178354.875 86.097076 74307.15625 89.521927 6378.719727 92.549553 19242.814453 102.09182 14702.759766 104.107368 506077.75 111.984787 6794.988281 112.076103 40106.242188 112.11245 92513.335938 114.720573 10218.952148 128.070602 13174.678711 129.102158 77734.632812 130.050781 10627.998047 130.086304 988285.9375 147.112488 81426.257812 155.11763 51865.082031 156.101883 301079.125 156.114868 14910.985352 170.153824 170537.90625 173.12825 68742.21875 188.164459 11204.15332 192.67926 7836.501953 197.164886 22657.707031 198.148315 47373.070312 215.175385 368444.03125 215.196899 16736.53125 216.159332 645078.125 233.087265 122894.8125 233.185745 3097686.0 250.342865 9222.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016351672 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-8(7-9(2)14)13-6-4-3-5-10(12)11(15)16/h8,10,13H,3-7,12H2,1-2H3,(H,15,16) INCHIAUX=OGARLQYRDRFGNJ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351672 SCANS=8645 53.47047 1998.053467 63.92569 2278.739014 64.366768 2278.746094 69.657143 2082.733643 70.304176 2372.535889 72.615128 2725.051025 82.065987 3295.903564 84.081383 206706.15625 86.096977 76658.476562 86.102074 4507.062988 92.548553 4695.862305 92.554588 5429.896484 110.096619 7001.648926 112.100853 3695.951172 112.112373 226342.890625 114.102867 9749.895508 116.974083 2338.726807 118.760338 2301.521484 127.123123 3912.585449 128.070663 55996.746094 128.106979 16669.023438 129.102371 4331.049805 129.138641 4557.150391 130.086288 49178.261719 142.80101 2390.041748 144.084091 9580.982422 147.11261 37456.109375 155.117844 27868.28125 156.101837 751243.0625 168.13739 5306.206055 172.078827 11534.735352 173.128372 621328.6875 213.159851 9251.675781 214.099945 7762.558105 231.127396 49606.480469 231.169815 68726.078125 231.206482 5542.841797 249.219711 2883.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016351673 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-8(7-9(2)14)13-10(11(15)16)5-3-4-6-12/h8,10,13H,3-7,12H2,1-2H3,(H,15,16) INCHIAUX=VEXHSMLWFYMLDK-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351673 SCANS=8646 53.47047 1998.053467 63.92569 2278.739014 64.366768 2278.746094 69.657143 2082.733643 70.304176 2372.535889 72.615128 2725.051025 82.065987 3295.903564 84.081383 206706.15625 86.096977 76658.476562 86.102074 4507.062988 92.548553 4695.862305 92.554588 5429.896484 110.096619 7001.648926 112.100853 3695.951172 112.112373 226342.890625 114.102867 9749.895508 116.974083 2338.726807 118.760338 2301.521484 127.123123 3912.585449 128.070663 55996.746094 128.106979 16669.023438 129.102371 4331.049805 129.138641 4557.150391 130.086288 49178.261719 142.80101 2390.041748 144.084091 9580.982422 147.11261 37456.109375 155.117844 27868.28125 156.101837 751243.0625 168.13739 5306.206055 172.078827 11534.735352 173.128372 621328.6875 213.159851 9251.675781 214.099945 7762.558105 231.127396 49606.480469 231.169815 68726.078125 231.206482 5542.841797 249.219711 2883.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016351674 PEPMASS=234.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO3S/c1-7(6-8(2)12)11-9(10(13)14)4-5-15-3/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=VEGNNKFJFFZITN-NETXQHHPSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351674 SCANS=8647 52.342449 2661.499512 54.679821 2960.664062 56.050259 17942.822266 60.045078 3861.662354 61.011639 12594.821289 63.772369 2671.95459 67.402206 3206.565918 69.070633 38021.25 70.066093 4928.092285 71.069107 3855.668457 74.024384 8687.191406 75.027031 10591.569336 82.065643 5625.550781 86.096962 4590.717773 87.044594 4501.742188 88.034554 7251.632812 88.039848 99737.023438 88.076134 24170.923828 89.079567 9997.151367 92.550201 6892.524414 100.040154 4641.587402 102.055321 615278.5 102.09169 7402.59375 104.053177 76676.242188 104.107079 7749.30957 106.050278 44777.28125 114.055168 62318.4375 116.034363 32909.707031 116.070717 17522.513672 128.070663 60986.148438 130.050201 27596.267578 130.058548 7151.09375 130.068542 191929.25 130.085999 87529.84375 130.123032 4276.508789 131.034073 21914.257812 131.089645 6973.606445 132.065338 26635.001953 133.01683 4413.796875 133.031754 244280.453125 142.049866 32922.347656 142.08638 6463.899902 148.042053 12093.362305 148.060287 296230.875 148.079208 13751.459961 148.096741 20316.753906 156.101669 62783.117188 156.11322 4719.388672 158.062714 3685.537842 158.117676 5358.882812 160.096588 17720.335938 170.117645 12572.867188 174.053482 5994.141113 174.063599 2796.158203 174.076004 255922.15625 174.101105 2692.177734 174.112152 122343.351562 176.042465 12362.99707 176.073807 1585192.875 184.097198 4205.509766 188.110519 11335.365234 188.128128 56190.199219 188.145187 20402.601562 188.162704 28010.039062 189.073685 3691.42749 192.101456 5420.041016 192.121979 7520.487793 216.104279 2707.657471 216.123016 53267.074219 217.162262 15174.452148 219.09259 4695.554688 234.114853 41517.792969 234.133499 631974.8125 234.170654 43990.46875 234.193497 22656.669922 234.223373 6810.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016351675 PEPMASS=234.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO3S/c1-7(6-8(2)12)11-9(10(13)14)4-5-15-3/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=VEGNNKFJFFZITN-NETXQHHPSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351675 SCANS=8648 51.27589 4536.702637 56.04829 5796.875488 56.050671 25714.949219 57.70549 4358.696777 58.648499 4339.640625 61.01181 15292.673828 68.583054 4740.489746 69.070824 10216.398438 73.764923 5410.169922 75.027222 23903.925781 86.096733 5357.071777 88.022202 57337.410156 88.040031 7565.40918 90.037933 14292.529297 92.548439 12309.726562 92.554283 11725.449219 102.049583 7068.179199 102.055367 489716.78125 104.053223 76373.296875 114.055542 24811.142578 115.573517 6015.996582 115.899117 6878.754883 116.053146 59784.144531 116.070648 40031.960938 120.011993 14937.251953 128.070587 53840.011719 130.068558 210417.265625 131.594345 6281.113281 133.031815 291381.03125 144.047852 20466.353516 148.030441 11883.24707 148.042603 254473.15625 148.060684 24423.650391 148.079102 21262.273438 158.063278 55721.914062 174.058182 68809.726562 174.07576 17789.746094 174.094452 18570.929688 174.110123 8474.321289 176.041962 15366.442383 176.073898 2124741.0 188.143921 10077.541016 188.163895 12168.776367 190.089386 18479.492188 192.101791 13424.779297 216.105576 62969.871094 234.115036 257440.25 234.133041 17604.810547 234.152176 8669.466797 234.171478 41193.746094 234.194702 17138.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016351676 PEPMASS=234.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C10H19NO3S/c1-7(6-8(2)12)11-9(10(13)14)4-5-15-3/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7?,9-/m0/s1 INCHIAUX=VEGNNKFJFFZITN-NETXQHHPSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351676 SCANS=8649 53.583099 5191.840332 56.050339 44722.46875 61.011421 39260.125 75.026993 31417.015625 82.065842 11983.891602 87.026627 13686.925781 88.022141 14122.005859 92.54998 16481.601562 92.554848 7856.916016 100.076553 7958.300781 102.055382 1051143.75 104.046204 11285.060547 104.053284 166990.671875 117.073509 8225.771484 128.070709 78548.507812 130.058731 12331.601562 130.068634 382009.34375 130.076111 7784.391113 133.01683 8787.322266 133.031799 579228.3125 141.270935 6834.992676 148.04274 56846.601562 148.060638 17753.591797 148.078827 33265.507812 158.063507 7580.448242 160.096832 29166.458984 174.059616 9778.416992 174.075287 12292.603516 174.095596 11738.228516 176.033203 9325.733398 176.042267 24739.007812 176.073929 3517301.0 176.098373 12463.25 176.10582 25612.990234 188.110779 21438.439453 216.105118 25826.994141 219.091492 8632.475586 221.550507 7986.787598 234.097778 4417.12793 234.115189 154014.203125 234.13356 12699.668945 234.152161 13641.223633 END IONS BEGIN IONS TITLE=CCMSLIB00016351677 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-7(6-8(2)13)12-9(10(14)15)4-3-5-11/h7,9,12H,3-6,11H2,1-2H3,(H,14,15) INCHIAUX=GTPXHHNFLIUHKY-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351677 SCANS=8650 59.855728 2093.287109 72.081543 2128.884521 84.04496 31512.330078 84.04966 2508.613281 86.097054 11326.774414 90.257263 1999.071411 92.553627 2663.729492 100.112488 2225.699219 101.071404 6817.058105 102.05545 13452.235352 112.112381 90082.804688 130.049896 232494.609375 130.085571 2309.529053 130.122543 24863.994141 147.076172 11252.961914 148.004166 1931.789551 154.122879 15082.355469 158.117462 525784.75 169.12204 2327.31665 171.149017 78636.320312 176.127274 4995.916016 200.127945 17440.667969 217.154465 201054.578125 217.188553 4222.046387 END IONS BEGIN IONS TITLE=CCMSLIB00016351678 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-7(6-8(2)13)12-5-3-4-9(11)10(14)15/h7,9,12H,3-6,11H2,1-2H3,(H,14,15) INCHIAUX=WBJHXAYBAUURDF-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351678 SCANS=8651 59.855728 2093.287109 72.081543 2128.884521 84.04496 31512.330078 84.04966 2508.613281 86.097054 11326.774414 90.257263 1999.071411 92.553627 2663.729492 100.112488 2225.699219 101.071404 6817.058105 102.05545 13452.235352 112.112381 90082.804688 130.049896 232494.609375 130.085571 2309.529053 130.122543 24863.994141 147.076172 11252.961914 148.004166 1931.789551 154.122879 15082.355469 158.117462 525784.75 169.12204 2327.31665 171.149017 78636.320312 176.127274 4995.916016 200.127945 17440.667969 217.154465 201054.578125 217.188553 4222.046387 END IONS BEGIN IONS TITLE=CCMSLIB00016351679 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-10(8-11(2)16)15-13(14(17)18)9-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,17,18) INCHIAUX=WSVKPWODIQFAHO-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351679 SCANS=8652 55.92754 10600.451172 64.962807 11732.845703 81.812523 11545.780273 83.203484 9889.092773 88.075783 11539.447266 91.054749 19448.601562 92.549141 23117.644531 92.554153 25488.71875 101.060112 41529.992188 102.055367 13809.487305 103.054298 20517.146484 104.053383 31882.662109 105.070137 56697.398438 107.049683 21620.478516 116.070824 21246.126953 117.204422 11613.833984 118.065292 18173.126953 120.080917 643415.25 129.06955 37485.292969 130.066589 11908.384766 131.049057 66823.085938 133.031204 12264.935547 133.101196 278625.53125 146.096298 3590829.75 147.046936 59365.472656 149.060013 37933.3125 162.094116 23736.318359 164.073944 31440.681641 164.106903 218001.046875 174.091064 53829.121094 175.094788 133717.890625 190.088684 65194.074219 190.125336 16574.361328 192.030975 14278.652344 192.065521 55523.273438 192.072693 41200.410156 192.101685 7338615.0 192.137772 54533.421875 204.10733 13602.637695 204.138748 27343.833984 250.109756 36640.109375 250.144943 278006.65625 250.183502 17938.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016351680 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO3/c1-10(8-11(2)16)15-13(14(17)18)9-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,17,18) INCHIAUX=WSVKPWODIQFAHO-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351680 SCANS=8653 51.082531 28573.759766 52.610958 24932.533203 54.88324 29055.033203 91.054817 74063.71875 101.060219 55530.710938 103.054817 91419.75 105.070267 125847.40625 107.049309 64483.300781 118.065331 73608.546875 120.080963 1670445.0 129.069946 93540.789062 131.049149 204174.0 133.031631 53721.511719 144.081161 39004.785156 146.096344 10389524.0 149.059998 71431.296875 153.141724 36901.453125 162.094696 49497.734375 164.107132 546267.375 172.849945 33074.847656 190.090424 51735.507812 192.10173 19190602.0 192.137665 141809.703125 204.138458 105418.492188 250.110855 60872.894531 250.143173 301291.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351681 PEPMASS=200.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C10H17NO3/c1-7(6-8(2)12)11-5-3-4-9(11)10(13)14/h7,9H,3-6H2,1-2H3,(H,13,14) INCHIAUX=KTUKGCHBNNZVJA-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351681 SCANS=8654 70.065872 194043.328125 82.838188 23534.205078 85.659317 23568.199219 92.54908 37553.390625 92.554138 37366.710938 96.081223 109921.742188 114.091667 326946.40625 137.546265 28037.603516 142.056061 44043.539062 142.063263 97283.40625 142.068115 112380.726562 142.086197 19018248.0 142.104675 95286.320312 142.109421 134287.8125 142.115555 44443.035156 200.127853 277146.71875 200.164795 36505.441406 201.118225 24165.337891 218.984222 27091.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016351682 PEPMASS=200.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C10H17NO3/c1-7(6-8(2)12)11-5-3-4-9(11)10(13)14/h7,9H,3-6H2,1-2H3,(H,13,14) INCHIAUX=KTUKGCHBNNZVJA-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351682 SCANS=8655 58.23074 282696.90625 66.659477 343950.09375 70.065903 3813178.0 86.731422 311627.8125 92.54982 1524390.875 96.081223 1630942.625 114.091599 4950879.0 116.862579 332235.34375 142.063141 1599206.125 142.067932 1058683.5 142.086212 257448976.0 142.109467 1796723.25 157.3797 407222.21875 167.647278 397352.75 200.127808 3355267.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351683 PEPMASS=200.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C10H17NO3/c1-7(6-8(2)12)11-5-3-4-9(11)10(13)14/h7,9H,3-6H2,1-2H3,(H,13,14) INCHIAUX=KTUKGCHBNNZVJA-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:4793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351683 SCANS=8656 52.583462 1482.881958 53.093891 1482.686035 53.78894 1442.073853 56.62096 1424.563232 58.76236 1374.64209 63.36525 1427.298706 77.92646 1686.327393 92.401588 1841.205444 92.551369 3001.581543 103.930313 1686.606934 128.9505 2249.696289 141.807449 1504.437744 142.086258 127757.46875 146.961212 4339.88916 148.976791 9943.84668 158.154022 1688.702637 159.157059 3807.963379 176.959473 3897.037354 200.107498 2878.355713 200.128113 6688.538086 200.200455 11863.527344 200.221481 2419.291992 200.237228 16853.529297 203.219864 2580.504883 END IONS BEGIN IONS TITLE=CCMSLIB00016351684 PEPMASS=222.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C10H17NO3/c1-7(6-8(2)12)11-5-3-4-9(11)10(13)14/h7,9H,3-6H2,1-2H3,(H,13,14) INCHIAUX=KTUKGCHBNNZVJA-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351684 SCANS=8657 54.12289 21613.681641 69.070084 35288.792969 71.398354 21830.300781 73.338287 21472.695312 90.037727 314569.15625 92.553032 47646.609375 116.052834 101877.023438 116.88871 22772.183594 118.03228 142344.375 118.06868 76929.25 120.078484 360028.53125 136.042587 423132.25 138.052399 901710.4375 142.086227 312878.84375 162.058105 504894.40625 164.039856 99669.601562 164.068008 12137516.0 176.110214 228042.859375 193.653061 26247.146484 204.105194 123520.054688 222.114914 1653771.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351685 PEPMASS=226.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C9H17NO4/c1-5(4-6(2)11)10-8(7(3)12)9(13)14/h5,7-8,10,12H,4H2,1-3H3,(H,13,14) INCHIAUX=IBDHFZLZZKDPLZ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351685 SCANS=8658 51.675499 1784.526611 60.46637 1881.307739 66.627441 1891.35376 66.730698 1951.808105 67.195908 1921.309204 67.711258 2185.191406 71.053047 2032.842407 71.98262 3193.17749 75.217003 2184.523682 75.775093 2072.426758 80.047928 2787.098389 90.977226 36412.09375 92.552979 5526.309082 99.400414 2194.0979 106.026413 5516.392578 106.062981 19057.068359 113.374763 2383.183838 120.07843 9165.837891 124.028313 4955.839355 124.037086 72968.625 142.047485 37026.570312 158.964111 7241.279297 164.067368 2419.462402 168.063004 552486.375 182.078751 77231.265625 185.097809 5128.197266 208.094666 5682.039551 210.970947 2252.34375 226.086151 38318.105469 226.104935 132675.40625 226.140564 65363.484375 226.157761 2794.123779 END IONS BEGIN IONS TITLE=CCMSLIB00016351686 PEPMASS=289.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H20N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-6,9-10,15,17-18H,7-8H2,1-2H3,(H,20,21) INCHIAUX=CWIXWRMIQMHHTJ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351686 SCANS=8659 50.126122 2604.871094 50.142979 2588.657471 53.123989 2279.921875 54.607891 2399.84668 56.05024 3593.94165 63.993271 2705.924072 65.666367 2568.408936 70.065773 4104.599121 80.43499 2567.647949 88.104897 2734.438965 92.548103 7636.469727 92.554626 12044.725586 100.039749 2887.358887 102.055359 42710.496094 112.076027 13046.263672 116.071632 3634.755859 118.065536 9565.581055 122.66906 2682.834229 130.057556 3645.9104 130.065094 163110.75 132.080902 48295.289062 133.10112 7357.713867 143.073517 5388.981934 143.162735 3813.3479 144.080811 66119.75 145.075943 4474.221191 146.059937 131354.6875 146.099304 28972.179688 148.016785 2863.323486 154.065414 10964.520508 158.08165 34755.230469 158.096222 348322.75 159.091339 11856.966797 168.080566 36152.941406 170.060135 7026.791992 170.096191 7530.080566 185.107559 21641.189453 186.14946 5116.239746 187.123337 17049.826172 188.070465 583715.5 196.075516 3724.415771 201.1026 5718.744629 203.080734 6664.814453 214.085968 213636.8125 229.096664 4116.491211 231.112549 674258.5625 243.148941 9988.918945 269.91748 3246.663574 271.162018 27262.189453 289.153198 86107.078125 289.220306 4092.436523 END IONS BEGIN IONS TITLE=CCMSLIB00016351687 PEPMASS=289.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H20N2O3/c1-10(7-11(2)19)18-15(16(20)21)8-12-9-17-14-6-4-3-5-13(12)14/h3-6,9-10,15,17-18H,7-8H2,1-2H3,(H,20,21) INCHIAUX=CWIXWRMIQMHHTJ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351687 SCANS=8660 53.712448 3077.068604 55.332161 2838.693604 56.05022 5639.722168 60.269859 3064.771484 70.065842 30157.654297 72.102676 3353.895996 74.024612 3501.676025 88.087334 6531.182617 92.550323 7925.922363 98.096542 5632.076172 102.055328 23230.583984 112.075752 13066.745117 115.085922 3344.50415 116.070847 78289.460938 117.070152 10429.802734 118.065376 5947.40918 130.065094 139931.453125 131.08522 5329.615723 132.080765 53020.675781 133.100739 23156.095703 134.104431 34344.148438 134.633408 3097.348877 137.260315 3813.068848 140.143127 18621.638672 142.086258 38633.238281 142.15889 13817.756836 143.072922 5278.616699 144.080597 53341.304688 144.855515 3346.060059 145.075043 6281.959961 146.059906 135016.703125 154.064514 8499.986328 156.138489 21256.310547 158.081619 41312.164062 158.096176 352640.09375 158.128601 11378.640625 158.153824 23977.652344 159.091125 11214.810547 168.08075 39567.105469 170.059662 5060.219238 170.09552 5537.115234 174.150497 3741.392822 184.134064 5663.952148 185.107269 24998.423828 186.148666 271020.40625 187.12262 13757.460938 188.070419 573844.4375 196.075409 5736.010742 200.175507 7108.054688 201.16214 11255.581055 202.143616 138350.6875 214.085968 213922.09375 218.318726 3923.175781 231.076202 8266.196289 231.086304 8589.786133 231.112503 701424.9375 239.70314 4042.178711 243.148743 12453.100586 248.122711 3616.199951 251.193832 3465.443604 271.237762 31929.835938 289.065704 5894.653809 289.121552 7374.513672 289.149139 36382.269531 289.221497 45200.511719 289.24826 134401.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351688 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(7-10(2)16)15-13(14(18)19)8-11-3-5-12(17)6-4-11/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,18,19) INCHIAUX=ZYIQJFMWLHXQPY-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351688 SCANS=8661 50.65033 1566.884033 61.051102 1952.710815 75.876556 2077.882324 78.423218 2074.679932 91.055008 4959.719727 92.553017 2997.381348 102.055061 5585.572266 105.063187 4474.263672 105.070251 80949.742188 107.049393 5395.691406 117.070419 4214.254395 119.049393 23448.041016 121.064903 12182.128906 122.071426 18992.605469 123.04409 45585.867188 123.075089 12997.1875 133.052109 3856.384766 133.101135 686586.25 134.059967 5215.051758 134.104599 7931.796875 136.067719 1462.50769 136.075623 70725.382812 144.047729 6229.939453 144.080002 2960.305908 145.05098 6607.277832 145.065063 7360.924316 145.084122 2932.077637 147.043869 40530.109375 162.091171 368278.46875 163.122421 4804.144043 165.054489 216381.921875 180.10199 21207.257812 191.069366 2375.631348 202.106003 3594.382812 208.096603 949546.4375 208.136703 5926.35498 220.132996 27186.677734 224.12529 27298.939453 225.128876 132806.65625 225.145706 1848.474365 225.152039 4513.905762 248.128555 2889.555664 249.551437 2397.111816 266.114746 2794.09082 266.137817 86215.8125 266.219971 4548.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016351689 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-9(7-10(2)16)15-13(14(18)19)8-11-3-5-12(17)6-4-11/h3-6,9,13,15,17H,7-8H2,1-2H3,(H,18,19) INCHIAUX=ZYIQJFMWLHXQPY-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351689 SCANS=8662 55.801521 1728.644653 63.499432 1651.786377 84.348091 1773.390137 86.523399 2031.423096 100.369087 1881.062134 101.060097 77247.265625 105.070374 5658.613281 119.86174 1753.600098 120.080772 18660.255859 122.071259 8206.634766 123.074837 6432.768555 133.101242 5086.84375 143.086166 2068.530273 144.048172 2365.009521 146.09613 2907.901123 150.429764 1821.886963 156.283646 1960.835815 160.111938 118136.570312 161.557449 2174.206055 166.086426 3139.047363 178.122559 17367.900391 192.101273 5560.471191 206.117462 89688.75 208.09671 2636.442139 220.132935 21437.333984 224.128006 3591.785156 225.129166 2569.202637 232.986298 2017.699097 261.557922 2165.182861 266.13855 55182.320312 266.174438 11057.239258 273.022461 1907.438477 END IONS BEGIN IONS TITLE=CCMSLIB00016351690 PEPMASS=202.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C10H19NO3/c1-6(2)9(10(13)14)11-7(3)5-8(4)12/h6-7,9,11H,5H2,1-4H3,(H,13,14) INCHIAUX=NHXBDEDFTMBBPJ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351690 SCANS=8663 67.556679 24620.966797 69.069839 62350.253906 70.065063 432123.8125 70.069092 42899.335938 78.127533 27627.734375 85.484154 24050.611328 87.22216 28568.484375 92.553833 29904.59375 98.096786 216082.75 113.041557 100662.078125 114.054672 33331.679688 116.070793 1295118.25 122.095802 109005.8125 124.111977 168003.546875 135.067627 28770.888672 142.086151 2216496.25 142.096405 30474.007812 142.102478 48687.75 143.089035 68071.65625 144.047424 244291.46875 144.091064 80237.28125 144.101379 164055.375 150.090637 36073.757812 156.071381 52805.230469 156.083969 1168503.625 156.125198 62519.242188 156.138107 1233645.75 164.165344 28019.509766 174.079056 52003.578125 174.094528 1296337.0 184.078873 3766771.75 184.132904 388575.15625 202.089615 3442178.75 202.123184 77717.84375 202.143433 10314140.0 202.177399 92853.859375 202.182236 97083.328125 203.022125 27590.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016351691 PEPMASS=224.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C10H19NO3/c1-6(2)9(10(13)14)11-7(3)5-8(4)12/h6-7,9,11H,5H2,1-4H3,(H,13,14) INCHIAUX=NHXBDEDFTMBBPJ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch1_P7_A12.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351691 SCANS=8664 55.613201 1484.887817 56.030788 1518.281616 56.299782 1593.017212 56.30275 1367.531494 58.372231 1535.990601 64.137543 1625.013062 65.572144 1902.319214 69.894974 1666.048462 71.982643 5817.338867 86.015358 5165.652344 87.960197 1769.510254 90.977097 8478.220703 92.551933 7718.183594 92.981232 7720.583496 95.663948 1965.663574 98.096786 2097.723389 120.078407 7430.390137 122.082764 1991.747437 133.898117 1925.331543 138.052811 2945.146484 156.138199 8214.395508 164.068222 10672.922852 178.120667 8140.566406 199.886475 2164.430176 206.114838 5589.507812 206.14621 6154.22168 224.125488 499641.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016351692 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=XYSQWVYYRPQNPB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351692 SCANS=8665 58.06604 3312.065674 58.481831 1797.741455 59.01405 2015.835938 59.049992 8893.979492 62.99221 1894.054565 68.050278 8110.57959 68.347153 1939.186523 68.505524 1818.786499 70.029694 2495.544922 70.066063 3791.755615 72.09861 6576.385742 81.033493 2208.39502 84.04496 3953.292969 86.060501 31833.396484 88.619652 2188.514648 91.054642 80981.953125 92.548897 2610.410156 92.59745 2012.990967 95.077744 3085.449707 96.044792 9460.416992 99.109207 15212.728516 100.076134 20440.048828 102.055191 12215.351562 103.039169 2264.801758 105.07016 6834.643066 106.073227 4025.835205 107.742577 2154.445801 114.048714 1783.246582 114.055092 106475.351562 116.034317 3048.716309 117.054573 5266.576172 118.086304 2700.558105 119.085617 259047.125 120.088852 6941.805664 123.121239 2071.739502 128.070572 203608.390625 129.111053 2034.904297 131.033798 31088.482422 132.055084 3321.286377 132.065369 85385.460938 136.111893 298404.71875 137.115448 6501.161133 142.049377 5856.318848 144.101929 8705.447266 145.049469 9905.716797 146.069016 5438.385254 146.080963 204515.5625 146.09758 3379.976318 151.123062 16960.042969 151.134628 2463.593018 151.619644 1974.759888 156.065186 9128.167969 160.060257 15142.091797 172.152283 2603.654297 174.075836 524340.375 174.106934 3067.122803 174.138046 2553.87085 178.150085 3025.591064 179.144531 2803.956543 186.184616 4306.254883 188.091492 140417.171875 188.105911 2216.478271 188.127518 2499.530518 188.146408 4381.421875 189.149506 4015.402344 192.068207 2760.993896 192.086273 84966.960938 192.101517 7872.856445 216.085785 18228.173828 234.096222 93780.695312 234.13208 4817.494629 234.174118 4120.629883 234.196381 26895.792969 234.221802 6680.094727 248.074539 2377.925049 END IONS BEGIN IONS TITLE=CCMSLIB00016351693 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=XYSQWVYYRPQNPB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351693 SCANS=8666 55.01899 2638.374023 58.065941 7716.548828 59.01125 2132.077393 59.01387 5247.521484 59.04995 25797.068359 68.050148 21332.101562 68.066116 2139.827148 69.02462 2027.035278 69.058182 2373.624268 70.029259 2791.337402 70.065971 6746.994141 72.081879 2853.546875 76.750893 2243.321045 80.066063 9821.694336 84.044922 12056.233398 85.065323 5169.497559 86.060547 104717.96875 88.040154 11415.459961 91.054237 3927.305664 92.551407 4241.353027 96.044769 33838.96875 97.092323 2805.624756 100.075996 83179.320312 102.055191 7599.783203 103.039383 6621.755371 104.070892 3251.86499 114.055107 381587.375 116.034302 10040.322266 117.054604 17840.841797 118.086517 11735.983398 120.080879 35519.796875 127.341423 2676.003418 128.070541 642944.375 128.089691 3431.394043 131.033768 139102.90625 131.043869 5853.218262 132.054947 4375.576172 132.065384 274721.75 138.090836 5821.169434 142.04921 22687.746094 146.080948 583671.8125 146.949478 2481.044922 151.123444 3190.083984 156.065231 20756.916016 160.060181 41639.960938 170.081711 2615.198242 174.075821 1604853.875 174.106598 9578.858398 174.115631 3367.51709 188.091461 445508.625 188.104477 8025.120605 192.086319 282447.625 207.787796 2624.688721 216.086075 52052.109375 216.10643 2986.292969 234.096741 283952.96875 234.146744 3170.275146 234.22316 13809.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016351694 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=XYSQWVYYRPQNPB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351694 SCANS=8667 55.019009 26896.826172 55.055321 16383.902344 56.050499 22179.466797 56.096119 9715.110352 62.420471 9149.586914 68.050377 19650.222656 69.034317 15815.998047 70.066177 22509.390625 71.049919 11715.663086 71.636993 9630.260742 75.058327 9705.587891 82.06572 71667.671875 84.081482 17425.085938 88.039963 13447.93457 90.055443 48343.230469 92.549911 15818.170898 96.044746 23801.458984 96.081123 259774.546875 98.060417 1712307.25 98.175911 9146.144531 99.044434 114766.460938 100.076241 65429.0625 102.055069 27152.199219 116.070663 175242.03125 117.054573 23310.839844 124.075729 1632188.875 126.055603 13474.550781 128.060699 15664.636719 128.070572 778595.875 128.08046 22202.521484 131.03363 75125.773438 142.086121 4068511.0 145.049515 44220.207031 146.081039 441247.625 152.070312 161919.046875 156.065292 36720.554688 160.096405 29999.058594 170.05043 68037.898438 170.057846 31151.214844 170.080917 8041517.0 170.110886 54063.371094 174.063736 11502.210938 174.075882 616174.3125 188.036987 17723.228516 188.056274 95754.84375 188.063477 79457.664062 188.091522 13148367.0 188.119034 63859.417969 188.126877 81079.34375 188.136978 37237.3125 192.087021 104830.828125 198.075897 170437.984375 200.36731 11999.34668 216.085953 48048.464844 234.04892 22337.568359 234.096786 4016524.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351695 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=XYSQWVYYRPQNPB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351695 SCANS=8668 55.016521 85096.1875 55.019032 258664.265625 55.05526 72651.304688 56.050522 184377.0625 65.986328 77727.59375 66.387497 75689.453125 69.034103 273295.65625 71.049713 197684.078125 82.06575 548528.0625 87.990387 85128.804688 90.055481 496242.65625 92.553413 155189.0625 96.081207 1803730.0 98.060448 10253011.0 99.044518 857951.5 100.076157 107541.132812 114.091637 149791.859375 116.07077 1861547.375 117.054832 246313.546875 124.075752 14371497.0 128.070679 2387371.75 133.05986 85593.390625 134.017365 91074.390625 142.062775 269781.6875 142.086182 33587960.0 142.109116 151113.046875 145.049393 281381.875 146.081345 440715.0625 152.070465 1249371.875 160.096466 123052.648438 170.080978 43844500.0 170.110855 319807.5 174.076035 781619.375 188.025467 141210.21875 188.036942 173533.203125 188.046783 248773.625 188.056244 749293.1875 188.063538 632587.125 188.091599 112533728.0 188.119446 517069.46875 188.12674 739492.0625 192.087418 165343.84375 198.075806 2367530.25 234.096893 29177758.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351696 PEPMASS=256.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=XYSQWVYYRPQNPB-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351696 SCANS=8669 52.064308 9388.212891 53.849621 7994.269043 56.965919 8419.176758 64.019127 14621.136719 92.549248 19891.472656 110.021423 19744.128906 112.037117 57049.542969 124.04657 12390.358398 125.049072 11344.291992 139.035965 13759.956055 148.073105 80448.3125 151.075363 74740.335938 162.092133 24875.824219 163.092987 12255.490234 164.096924 31465.746094 165.078186 241355.234375 165.092102 14709.1875 166.047272 185368.4375 166.084259 29506.271484 167.031296 116835.859375 167.059708 32722.265625 183.050278 43264.789062 184.057785 388957.84375 192.0625 79579.3125 194.078018 26020.599609 208.097198 39955.433594 209.098892 12391.960938 210.07338 355221.25 210.1026 106374.195312 220.056961 104218.328125 238.044052 12024.732422 238.068512 372986.96875 238.106308 215867.890625 256.023407 52809.808594 256.078644 7480051.5 256.123199 36290.515625 256.134277 45390.433594 256.298798 22926.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016351697 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)C(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4/c1-8(12(15)16)13-6-5-9-3-4-10(14)11(7-9)17-2/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16) INCHIAUX=YMOZMLXPTBABBY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351697 SCANS=8670 64.968941 9593.200195 65.039436 23412.910156 69.355507 9884.449219 79.054947 10273.204102 82.722816 10680.913086 90.659462 10793.202148 91.049011 24915.304688 91.054688 492955.375 92.549561 48654.9375 95.049591 226331.921875 119.04924 1045454.875 123.080597 61246.546875 136.041183 21718.685547 136.051514 172344.78125 137.059601 113871.960938 151.028458 25189.775391 151.042664 49596.339844 151.049789 135316.703125 151.055054 78563.859375 151.075195 18906992.0 151.095367 117127.726562 151.100571 122311.265625 151.108139 45426.3125 151.114655 21868.257812 151.128708 19520.066406 163.247986 12952.568359 194.117935 88997.679688 240.122574 1497828.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351698 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)C(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4/c1-8(12(15)16)13-6-5-9-3-4-10(14)11(7-9)17-2/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16) INCHIAUX=YMOZMLXPTBABBY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351698 SCANS=8671 56.30267 2906.996582 59.679508 2992.70459 61.76659 3329.439697 63.422871 3814.210449 71.09874 3460.545654 77.039467 3962.552979 79.055161 6664.374512 81.378212 5643.780273 86.096977 7079.235352 91.049973 3423.835205 91.054657 195638.6875 92.551376 11022.956055 95.049583 86690.367188 102.055573 4072.760498 105.070267 12423.901367 113.07151 4853.442871 119.049263 379428.28125 121.064507 6407.714355 123.08046 28465.998047 123.08815 5155.845215 128.10733 6486.79541 136.051712 50798.445312 137.059738 48824.628906 138.102432 8886.671875 151.035538 11496.183594 151.042465 16987.886719 151.049789 47301.882812 151.055496 39495.027344 151.075211 7106111.5 151.095413 43185.808594 151.10051 49258.347656 151.108063 16052.360352 151.122177 7641.558105 159.331177 5256.37207 181.133209 5950.04248 194.117218 32899.824219 222.148529 6389.509766 240.122635 588154.375 240.173813 78116.046875 240.269714 5856.975586 END IONS BEGIN IONS TITLE=CCMSLIB00016351699 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)C(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4/c1-8(12(15)16)13-6-5-9-3-4-10(14)11(7-9)17-2/h3-4,7-8,13-14H,5-6H2,1-2H3,(H,15,16) INCHIAUX=YMOZMLXPTBABBY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351699 SCANS=8672 55.645271 1919.703247 65.525803 2376.742676 70.145241 2035.243652 71.552277 2246.573975 71.982887 10633.5625 85.018982 13438.786133 90.97187 3362.979736 90.977158 32824.695312 91.459808 2211.941162 100.406113 1886.419067 108.331886 1793.86438 119.676353 1971.050903 135.002563 3439.223633 136.006012 3684.273682 151.075333 3637.473389 158.963715 6662.913574 162.248825 1890.925171 173.057159 7663.54248 190.083389 47130.328125 203.180984 1900.066162 207.956467 7168.525391 231.453156 2229.520508 244.093719 2324.149658 262.104401 923240.3125 262.161438 4671.041016 262.248993 2074.79126 END IONS BEGIN IONS TITLE=CCMSLIB00016351700 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C12H14N2O5/c1-7(12(18)19)14-9-4-2-8(3-5-9)11(17)13-6-10(15)16/h2-5,7,14H,6H2,1H3,(H,13,17)(H,15,16)(H,18,19) INCHIAUX=ODNNQNFDJIHXEM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351700 SCANS=8673 60.556931 2014.571533 62.98278 2494.856201 71.240791 2001.104614 87.977493 14595.18457 88.981033 3085.09375 89.714012 1867.858765 90.977173 54946.738281 90.982643 3355.706787 92.550537 2871.04541 153.187653 2762.13501 159.050217 27426.703125 160.035065 2517.853027 160.054153 54951.496094 175.791473 2537.659912 177.060715 90735.0 177.075928 4249.683594 178.064514 165663.0 189.061539 2747.149902 192.064514 15461.091797 203.039322 13002.364258 204.043671 50703.503906 207.070602 2458.662842 214.046997 57542.6875 214.06662 3596.299805 219.108566 4661.439941 220.047852 2396.037109 220.066498 155812.390625 220.934357 35891.671875 221.026276 4873.367676 221.069763 992079.6875 221.115265 8444.895508 248.113434 6603.527832 289.078888 88009.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016351701 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O5/c1-7(13(18)19)16-12(14(20)21)4-8-6-15-11-3-2-9(17)5-10(8)11/h2-3,5-7,12,15-17H,4H2,1H3,(H,18,19)(H,20,21)/t7?,12-/m0/s1 INCHIAUX=HWNIOFFVVDPVOY-LRUBCLLZSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351701 SCANS=8674 51.01545 71548.765625 51.95253 30855.320312 64.092194 37439.75 92.54821 70290.242188 92.553726 129771.289062 100.039703 191456.25 115.054398 64270.816406 118.049896 96039.984375 131.049164 51910.671875 132.080887 278047.21875 133.052124 50875.394531 134.050186 78537.929688 134.059906 1106645.5 134.070084 48963.421875 146.044464 396097.125 146.059555 306190.625 148.063202 96933.117188 148.075485 3444136.25 158.059738 595944.0625 159.066772 212815.09375 160.039108 154619.703125 160.075485 3405226.5 162.054718 15470937.0 172.758667 36815.085938 174.078476 1070637.75 174.091553 218029.453125 176.070099 106607.273438 184.075455 121636.414062 186.054718 1379931.75 201.101562 166582.328125 204.065292 38760784.0 204.105072 235338.5625 230.080795 198892.546875 245.751846 42084.777344 247.081436 97743.578125 247.107285 2877374.75 260.725861 42721.613281 293.112823 1713147.875 293.184113 102313.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016351702 PEPMASS=315.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O5/c1-7(13(18)19)16-12(14(20)21)4-8-6-15-11-3-2-9(17)5-10(8)11/h2-3,5-7,12,15-17H,4H2,1H3,(H,18,19)(H,20,21)/t7?,12-/m0/s1 INCHIAUX=HWNIOFFVVDPVOY-LRUBCLLZSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351702 SCANS=8675 51.73671 4967.538574 55.79652 4123.096191 71.909599 5098.036621 78.772583 9771.104492 80.04734 6872.878906 84.609497 4282.80127 85.744568 5638.742676 92.550636 15201.698242 96.00618 22089.472656 106.026466 14736.949219 112.037201 42711.613281 113.163116 4589.619141 117.524246 4950.893066 124.02816 9710.541016 124.036911 147715.140625 126.888741 6328.580078 151.331741 5444.271484 168.026505 1088183.75 180.102158 10714.735352 197.068115 5271.202148 198.03302 5959.023926 198.052307 657161.5 204.06575 21264.322266 216.063828 6658.506348 225.09935 40274.578125 226.047043 800607.6875 243.054031 4526.392578 243.073502 334420.9375 253.094223 16816.517578 269.089203 174721.953125 293.535919 6138.46582 307.476074 5025.884766 308.203888 5562.930176 315.017883 24673.197266 315.036469 17666.550781 315.094391 3469493.25 315.169861 25382.880859 315.304382 7553.410645 END IONS BEGIN IONS TITLE=CCMSLIB00016351703 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-7(9(13)14)10-6-4-2-3-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=JQHLRKOPLFXATN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351703 SCANS=8676 57.070728 11060.431641 60.045189 12808.120117 68.683357 1616.140869 70.029533 2591.877441 70.259132 1675.763306 71.588669 1588.866821 72.081528 3642.433594 78.072517 1654.05127 84.044571 2152.521729 84.081139 4680.749023 85.084557 2944.119873 88.039803 207593.84375 91.523529 2242.927734 92.552902 3187.375488 98.096764 11875.069336 102.055313 20345.574219 102.091667 3024.861816 105.07 2611.443359 106.05011 131898.484375 114.091461 4904.302246 116.107147 7891.782227 120.27829 1649.94751 126.091301 8565.064453 129.102386 5315.99707 130.049774 41287.566406 130.086182 7666.387207 130.105698 9800.208984 131.033829 41829.941406 131.04335 1506.625732 138.779953 2045.472412 141.555984 1999.126709 144.101746 325571.6875 145.105194 5128.125977 148.060211 88044.148438 154.104492 2700.019287 158.117218 27005.699219 162.112076 26743.736328 163.439178 2006.429932 186.149307 2677.10376 187.115601 3801.742432 204.085724 1996.210815 204.088974 2448.853271 204.106216 8994.34082 204.122818 200259.171875 204.140778 12702.152344 204.158875 10829.18457 204.173523 2728.68457 204.188416 3354.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016351704 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-7(9(13)14)10-6-4-2-3-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=JQHLRKOPLFXATN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351704 SCANS=8677 50.396271 1598.484009 51.030029 2284.621338 56.050259 1987.309082 57.070648 2747.553711 60.045181 2901.019043 66.372948 2183.258057 69.070557 51660.925781 72.081657 2257.733398 73.065483 9304.811523 84.081139 5302.043945 86.273857 1956.881104 88.039757 54169.625 90.055473 28001.212891 92.551498 11519.390625 96.081139 7485.749023 97.065117 19569.363281 98.096909 3494.895264 102.055206 5884.475586 105.07029 4612.445312 106.050072 33613.980469 112.104301 4443.629883 112.112244 96174.375 114.091621 6966.549805 115.075462 25429.582031 117.071136 2021.422119 126.091431 2825.789062 127.094803 3994.737549 129.102219 6561.935547 130.049927 11543.133789 130.105606 10525.427734 131.033768 10011.373047 137.702774 2204.60498 140.084213 6971.409668 140.106781 908055.9375 144.101761 73447.945312 145.105591 5562.215332 146.096375 3598.24292 148.060364 24298.939453 158.117325 1008118.1875 158.144241 6447.538086 162.112183 6398.65625 168.1017 78087.015625 172.998688 2242.934082 186.112228 30659.554688 187.114532 3272.342285 204.08284 7461.621582 204.091873 4095.317627 204.108185 28252.671875 204.122772 1144845.625 204.155106 6808.723145 204.175125 6430.225586 211.340027 2059.321045 END IONS BEGIN IONS TITLE=CCMSLIB00016351705 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-7(9(13)14)10-6-4-2-3-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=JQHLRKOPLFXATN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351705 SCANS=8678 55.055241 14572.322266 55.357559 14406.853516 56.050411 19290.808594 59.97126 18590.097656 63.466728 13459.691406 65.331886 15839.942383 66.989182 18024.650391 68.466553 19246.953125 69.066727 25327.072266 69.070534 545287.125 73.065323 101775.210938 75.849777 19195.246094 81.939659 16245.90918 90.05542 301790.9375 91.216103 17374.841797 92.549683 42082.828125 92.554733 22640.816406 96.081207 66422.023438 96.679108 17218.773438 97.065117 211067.6875 97.10128 23618.244141 99.759743 17317.28125 112.112259 902557.9375 115.075432 238761.75 140.10675 8610391.0 140.12944 58822.4375 141.247177 20802.578125 158.090317 58983.769531 158.096466 63586.492188 158.117294 9853120.0 158.144211 58939.453125 168.101547 722933.0625 186.112137 246682.53125 204.082809 84024.710938 204.092407 56638.96875 204.122696 11143009.0 204.162338 64022.003906 204.173111 28796.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016351706 PEPMASS=226.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4/c1-7(9(13)14)10-6-4-2-3-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=JQHLRKOPLFXATN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351706 SCANS=8679 50.005581 4306.265137 50.339561 4787.937988 50.704689 4175.868164 51.430229 4624.961426 56.525551 5471.805176 59.264591 5202.158691 66.675903 4460.932129 68.182899 4653.745605 84.418602 4565.308105 90.976929 17685.027344 92.551941 17606.302734 95.294327 4698.527832 96.945053 5373.609375 105.069847 5856.724609 110.24308 4970.922363 137.059204 7817.691406 154.083511 387981.5625 157.818527 5859.271484 166.086624 12115.318359 167.0896 29732.855469 180.099136 17694.625 184.755859 6288.022949 208.094437 30918.849609 226.058655 13153.992188 226.104477 2315813.5 226.151947 15703.180664 226.161026 5107.909668 END IONS BEGIN IONS TITLE=CCMSLIB00016351707 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-7(10(15)16)12-6-4-3-5-9(11(17)18)13-8(2)14/h7,9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=ZIZCTENSXUPGTN-NETXQHHPSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351707 SCANS=8680 50.370392 1890.41394 53.140591 1920.466431 53.93816 1670.911987 56.050442 2666.118652 56.648739 1961.307495 58.065811 4784.53125 59.11842 2525.571045 60.045181 2660.181396 60.46019 1976.324951 70.065811 5568.251465 84.081306 135181.375 85.06514 6324.59668 92.549423 3182.775391 110.088928 3996.111084 110.096626 120930.28125 112.076103 3590.560547 112.112297 5072.990723 114.269241 2159.311279 120.080727 3828.068848 126.091164 47512.308594 126.882477 2138.532959 127.12291 51052.09375 128.070938 2042.560181 128.107101 6611.67334 130.086166 162178.421875 130.176422 2048.589844 138.090546 3070.82959 146.096008 6918.502441 151.074951 3078.106689 154.085983 5453.338379 155.003128 2618.50708 155.117355 15768.452148 156.101715 156033.328125 156.114838 3869.09082 169.133087 4205.324707 172.096283 26141.494141 173.128235 75953.695312 197.128189 94415.28125 201.073517 4158.570801 201.103653 3686.240234 201.122971 39682.707031 214.085983 9255.532227 215.096695 3810.296631 215.138657 913588.5625 219.133469 107433.945312 219.154846 3898.562744 225.122437 21535.896484 232.096436 20388.837891 243.131241 3029.401611 244.096481 12023.53125 261.144043 768417.625 261.177246 23324.9375 261.203491 5229.344238 261.590576 2359.246582 END IONS BEGIN IONS TITLE=CCMSLIB00016351708 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-7(10(15)16)12-6-4-3-5-9(11(17)18)13-8(2)14/h7,9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=ZIZCTENSXUPGTN-NETXQHHPSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351708 SCANS=8681 51.46006 2301.560059 54.177238 2286.226807 55.842449 2069.504395 58.066071 2350.746582 70.065964 3146.929443 70.425583 1901.625488 84.081337 64816.980469 85.065971 2061.176514 92.550392 7261.501465 95.310173 1839.927246 110.096603 59588.714844 110.103523 3875.296387 112.112534 4432.591309 114.055588 4600.715332 126.091423 14614.232422 127.12294 18904.361328 128.057022 2357.087158 128.10704 4562.191406 130.086166 71145.992188 132.065292 3287.595215 144.113159 6329.178711 155.117813 7574.557129 156.090698 1556.843872 156.10173 76436.703125 160.060577 9408.71582 169.133774 2779.306885 172.096619 10960.269531 173.128174 39147.238281 174.077332 8462.897461 178.070358 2630.974854 189.134598 2610.867432 197.128113 51979.074219 201.123276 17983.802734 204.065704 2281.355469 215.082504 3742.96582 215.138672 428025.125 219.133438 58958.5625 220.081909 5791.925293 225.123154 11127.150391 230.959641 2042.432617 233.091599 2356.13501 243.076782 12033.407227 243.13179 2216.861816 244.096786 2958.150146 261.088348 10998.424805 261.143768 385079.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351709 PEPMASS=283.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-7(10(15)16)12-6-4-3-5-9(11(17)18)13-8(2)14/h7,9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t7?,9-/m0/s1 INCHIAUX=ZIZCTENSXUPGTN-NETXQHHPSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351709 SCANS=8682 53.708591 3194.87915 61.902431 2955.80957 70.780777 3410.541504 77.801193 2914.666504 89.481796 2809.647949 90.977341 2835.294434 92.548851 4327.939453 92.553993 6860.866211 103.458473 2583.323242 104.992287 3508.406006 109.075859 3176.009766 134.092545 3615.724365 136.038162 2990.019775 149.104462 4268.122559 151.083969 146622.828125 177.098953 4551.92627 178.083603 141192.34375 178.099487 5569.085938 187.405487 3120.760742 193.094574 5048.780273 194.078354 8322.047852 211.063507 6532.194336 211.104996 915100.8125 212.102798 4536.867188 223.104843 11989.261719 224.08876 3584.220947 237.12088 52244.445312 241.114929 15492.950195 242.017776 3785.303467 244.015091 6861.76416 252.041336 3184.83374 254.017181 6768.651855 265.115112 48369.953125 283.125885 1639005.375 283.177185 23469.390625 283.188446 7016.203125 286.546356 3227.584473 END IONS BEGIN IONS TITLE=CCMSLIB00016351710 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-9(13-10(2)12(14)15)8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15) INCHIAUX=ICQTUHYRPCOLGM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351710 SCANS=8683 50.07682 32699.271484 54.423481 31032.556641 58.875648 45874.257812 62.60051 33700.15625 63.023239 39619.265625 63.563671 35878.382812 65.039421 57720.449219 90.04705 52718.949219 90.055428 2710466.25 91.042839 224937.96875 91.05468 33087592.0 92.552498 215707.078125 102.527138 41397.785156 104.217522 40919.773438 109.497864 43535.398438 119.067993 245061.171875 119.071404 190975.921875 119.085602 31285480.0 119.099777 152673.796875 119.103287 208551.90625 129.794205 39534.757812 162.12735 1121039.125 173.843857 45415.316406 208.132828 9997655.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351711 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-9(13-10(2)12(14)15)8-11-6-4-3-5-7-11/h3-7,9-10,13H,8H2,1-2H3,(H,14,15) INCHIAUX=ICQTUHYRPCOLGM-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351711 SCANS=8684 51.023701 13759.754883 68.479248 9859.250977 69.92292 11173.791016 70.716049 9527.111328 71.033684 10029.135742 71.870354 10091.023438 82.094101 10664.62207 90.047142 12041.473633 90.049728 16187.680664 90.055458 513174.15625 90.06398 16639.796875 91.039436 17619.564453 91.043159 31241.802734 91.045448 43449.050781 91.05471 6493157.5 92.5504 34574.023438 119.08564 6481607.5 119.103302 45284.152344 131.266037 12409.908203 161.218704 11574.796875 162.127533 219936.203125 178.16124 11285.537109 187.272003 10248.262695 208.132919 2076327.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351712 PEPMASS=313.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=MMJCWCYBAULSRH-HTLJXXAVSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351712 SCANS=8685 55.611069 3485.834961 56.05019 18304.072266 56.581299 3993.827148 59.58984 4163.164062 74.060669 34025.226562 75.581131 4595.486328 78.286438 7377.964355 83.06076 7542.657227 88.082191 4543.464844 90.284912 4011.86499 91.583351 4966.598633 92.551987 15681.770508 95.060837 12800.436523 96.068367 39260.371094 97.076202 16304.945312 98.060303 31563.572266 101.487091 4988.043945 102.055267 148953.609375 109.076263 416333.8125 109.082321 6997.25293 109.084007 12391.305664 110.071533 34523.058594 114.520721 5022.583984 115.086609 12079.764648 116.070633 13913.677734 124.086952 111487.140625 125.071243 7482.450195 126.102547 148200.046875 130.086197 18685.083984 135.055359 5376.36084 135.091751 14269.141602 138.102249 8588.057617 148.086594 13051.729492 150.102295 71448.382812 151.086655 5746.654785 152.081329 28833.990234 152.117813 12856.908203 153.065567 170312.859375 156.076675 14757.064453 162.075882 15515.886719 164.081528 13198.851562 166.097122 25334.369141 168.1129 160084.96875 168.12709 10414.345703 170.092102 761387.75 179.081192 14266.055664 180.076904 14160.387695 180.112854 168120.828125 181.685226 6039.395508 192.075546 6276.717285 194.092255 88074.328125 196.071625 14173.688477 197.139603 117304.9375 198.086639 6010.325195 205.144196 19999.138672 206.092331 18304.925781 210.087372 10428.316406 212.072784 7135.040039 212.10257 406320.21875 212.132706 7415.443848 223.154999 179922.53125 224.102554 801998.9375 241.1035 8771.285156 241.128952 549737.125 249.133621 9024.376953 251.150543 6707.102051 266.123718 8208.243164 267.144684 968862.5625 269.160675 24145.925781 295.139709 35139.347656 313.149902 2907487.25 313.207458 12019.579102 313.225494 19780.892578 313.24765 11167.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016351713 PEPMASS=313.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=MMJCWCYBAULSRH-HTLJXXAVSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351713 SCANS=8686 51.450748 15868.279297 51.898911 13638.650391 54.153271 15373.341797 55.481861 15647.59375 56.050301 104030.703125 61.43116 14767.194336 61.614609 16169.691406 61.630051 16651.884766 74.060593 205748.859375 75.941368 18592.845703 78.286049 31190.138672 81.045883 23377.523438 84.080917 20602.361328 92.553307 76979.007812 95.061394 74163.398438 96.068481 217736.734375 97.07634 83845.546875 98.060303 124171.648438 102.055237 823724.75 102.060257 17797.705078 109.076263 2224427.25 111.468559 17757.705078 115.086617 72540.085938 116.070801 79282.21875 123.091827 21164.355469 124.086937 596641.8125 125.071533 38915.335938 126.102493 846379.75 130.086273 104031.320312 135.055008 37391.9375 135.091904 53502.679688 146.426193 19206.861328 148.086502 26675.470703 150.102509 340605.78125 152.081604 65074.359375 152.118042 58759.058594 153.055801 14415.038086 153.065643 996140.3125 161.091904 36930.617188 162.075821 68147.09375 166.097366 80594.75 168.112885 977944.75 170.092117 3761253.5 178.097275 38675.640625 179.081757 44605.363281 179.129013 29703.486328 180.096649 33144.910156 180.112823 861662.0 194.092163 400202.125 196.071594 67725.484375 197.13945 623474.0625 198.773682 24936.367188 205.144806 65161.257812 206.091904 50420.019531 212.10257 2027942.125 223.122116 26536.892578 223.154968 935016.0 224.10257 4378717.0 224.126144 29088.556641 241.128983 3114263.25 249.133698 22435.783203 251.14978 37843.378906 267.144623 5473635.5 267.202576 35287.367188 269.160309 113823.039062 295.140259 177760.171875 313.073517 106195.875 313.149872 16723186.0 313.210663 79897.898438 313.225403 121056.554688 313.247345 36121.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016351714 PEPMASS=313.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=MMJCWCYBAULSRH-HTLJXXAVSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351714 SCANS=8687 55.01696 3117.999756 55.019199 6333.885742 56.024979 2437.88916 56.050308 9483.292969 61.196602 2220.016113 74.060654 17838.515625 82.053467 4868.632812 85.677994 2294.601562 88.076027 5936.133789 92.548737 5969.70752 92.55468 5197.826172 95.060997 7907.933594 98.06041 10625.15332 102.055321 113032.460938 102.06028 2164.658203 107.646828 2730.450439 109.076347 5497.187988 110.071503 441381.8125 110.087601 4111.957031 111.055603 9655.12793 116.070663 18176.765625 121.039749 11218.901367 122.071831 3528.096924 124.087128 13644.144531 128.106873 6523.421875 134.071457 4419.518066 136.08699 9972.666016 138.066132 3974.352783 138.102524 4517.0 139.086456 4142.014648 144.065308 3778.411377 146.070984 16793.492188 150.102188 6491.222168 151.467911 2674.133545 152.081635 333920.5 152.094589 5379.518066 153.065582 49792.90625 156.063965 4175.208008 156.076508 61148.824219 157.133774 9721.494141 164.08165 361823.0 166.096954 6962.86084 170.092148 724055.8125 174.10202 2812.911377 176.091782 22073.460938 180.060013 5726.126465 180.076462 200918.265625 180.093033 4831.235352 182.092316 9438.825195 186.320114 2538.788086 190.098236 2930.694092 192.025238 5139.520508 192.063492 2367.041504 192.076401 104838.179688 192.113464 4534.530273 194.092361 28673.744141 196.107666 16098.198242 198.087219 22624.427734 206.092239 32842.996094 207.12326 17016.142578 209.139465 18432.296875 210.086853 40007.621094 212.102615 305735.40625 224.102585 1002051.9375 235.11795 8714.75 241.129089 17185.302734 241.838333 2665.071289 249.132507 3275.307861 253.128723 23371.703125 267.144714 187745.640625 267.174347 6018.966797 281.123901 7869.148438 313.073273 2192.243408 313.092316 16806.472656 313.149963 688152.375 313.222961 5609.294434 313.257782 5979.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016351715 PEPMASS=335.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=MMJCWCYBAULSRH-HTLJXXAVSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351715 SCANS=8688 50.30645 8348.035156 62.9977 11056.584961 65.938072 8595.288086 74.750267 11055.285156 83.781242 16018.354492 90.977142 23287.582031 105.042717 12266.19043 109.075882 21381.140625 111.052681 15190.424805 112.036987 85661.25 119.05751 19925.990234 124.037033 90084.46875 138.052246 84027.0625 146.068588 71803.132812 148.083984 17753.644531 166.046982 79760.117188 175.047577 138074.71875 183.074081 77221.859375 184.041046 26414.023438 184.057755 942157.9375 190.095016 19435.117188 192.074005 589777.125 202.094788 91729.3125 216.074661 15576.169922 219.121063 173475.78125 224.102859 36619.734375 228.074432 28860.958984 234.060318 21089.572266 234.084274 370978.34375 246.084396 4205031.0 263.110962 2787072.5 264.095245 13580.432617 289.126617 115848.28125 291.1427 19270.451172 296.754578 12884.839844 317.121368 87425.773438 328.73288 12005.066406 335.047241 51268.289062 335.131744 7408365.0 335.215515 41356.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016351716 PEPMASS=335.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H20N4O5/c1-8(12(19)20)15-4-3-11(18)16-10(13(21)22)5-9-6-14-7-17(9)2/h6-8,10,15H,3-5H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)/t8?,10-/m0/s1 INCHIAUX=MMJCWCYBAULSRH-HTLJXXAVSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351716 SCANS=8689 51.86182 2528.34668 61.863461 2003.128662 77.516792 1865.97876 83.781593 2065.771973 90.977097 4385.262207 92.552773 3084.742676 102.880478 2599.702881 109.109421 2399.240967 110.071587 4978.092773 120.044342 2684.493408 124.036713 7896.706543 135.002441 4107.466797 158.963943 7452.053711 160.034103 3035.917236 160.047562 2709.921143 164.081238 6562.038574 178.058304 5202.789062 180.075897 4677.166016 189.082275 4942.420898 192.07431 44702.464844 198.073441 92676.28125 205.008224 4237.537109 207.092209 6280.73291 210.087677 13370.714844 212.100082 2447.62207 224.103348 4117.464844 226.010132 3458.549316 226.021591 2401.953613 226.044632 141298.328125 226.06749 5220.925293 234.084518 22729.861328 246.084412 79177.507812 260.118317 8243.889648 260.201416 3112.330078 262.133881 8137.540039 263.110992 270970.1875 286.024139 3718.186279 289.126495 9888.695312 290.130219 7070.875488 297.190735 3347.544922 306.123016 5311.248535 308.138702 19785.011719 317.122833 5311.815918 335.131714 475891.03125 335.214722 5882.891113 END IONS BEGIN IONS TITLE=CCMSLIB00016351717 PEPMASS=367.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(16(23)24)18-12(9-14(20)21)15(22)19-13(17(25)26-2)8-11-6-4-3-5-7-11/h3-7,10,12-13,18H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24) INCHIAUX=WWRUTXCYKPDODF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351717 SCANS=8690 70.065727 203288.375 74.8283 49593.101562 88.076347 80056.890625 91.054626 250066.75 92.552948 74498.609375 96.04454 118036.25 100.039551 202975.5625 114.05513 1703346.75 116.070541 373030.6875 120.080811 5491844.5 121.064796 247019.625 131.048462 288562.6875 132.065414 173346.953125 135.00264 106922.960938 142.03331 53803.457031 142.03804 80797.554688 142.04953 1038525.9375 146.067123 54580.457031 146.096191 443014.3125 158.060074 100998.109375 158.631439 61105.847656 160.060165 6739843.0 163.074814 573256.375 172.07518 112139.6875 180.101578 7268581.0 182.059937 157809.046875 190.085907 131042.984375 198.90976 58835.042969 200.070358 1850455.25 201.101593 301349.65625 206.117065 871881.3125 218.080536 221685.8125 219.113144 280874.59375 228.065216 222581.359375 229.096741 78649.03125 236.090469 98119.734375 243.112442 999315.625 247.081177 89010.492188 247.107224 3188484.5 249.629547 57560.265625 260.06488 111796.46875 260.091187 1630099.375 261.122955 1980534.375 271.107544 213621.765625 275.10022 69375.71875 289.117706 280222.65625 303.133423 1235338.875 307.128113 4660604.0 321.14389 3065832.5 349.138 178671.453125 367.149445 1817477.125 END IONS BEGIN IONS TITLE=CCMSLIB00016351718 PEPMASS=367.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(16(23)24)18-12(9-14(20)21)15(22)19-13(17(25)26-2)8-11-6-4-3-5-7-11/h3-7,10,12-13,18H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24) INCHIAUX=WWRUTXCYKPDODF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351718 SCANS=8691 51.776379 13039.480469 54.022671 12703.269531 56.105579 11827.301758 70.06588 261261.34375 71.648933 14181.025391 72.045021 66546.226562 76.311607 14324.349609 77.039513 22560.626953 83.362762 16343.205078 88.039619 37048.828125 88.076286 53649.53125 90.055344 52427.777344 91.054604 458033.71875 91.060158 25031.630859 92.553307 18138.839844 96.044739 288409.8125 100.039558 332831.59375 103.054817 72419.828125 114.055107 2833452.25 116.062782 37069.191406 116.070717 616308.125 120.06311 45880.265625 120.080849 8800489.0 120.0989 58744.4375 121.05719 11527.835938 121.064774 490502.71875 124.039017 22891.351562 128.034286 70776.484375 130.049866 36414.925781 130.064423 81685.242188 131.048965 354649.90625 132.065475 331563.875 135.080475 27397.816406 142.049698 1428090.5 146.096161 575092.8125 148.075439 63511.746094 157.064758 64534.25 158.059906 212288.546875 159.076462 40750.792969 160.032425 55935.148438 160.038849 56951.792969 160.060165 9871346.0 160.087555 52137.875 160.0952 23993.910156 163.075043 789027.6875 163.086304 18499.767578 172.075302 181189.625 173.107025 20233.046875 176.070145 56014.523438 178.085724 61094.871094 180.068741 81903.617188 180.075485 71875.671875 180.101578 11042726.0 180.128036 51159.996094 180.134445 78916.765625 182.059906 140957.53125 190.085709 139534.84375 192.101959 57335.226562 200.070282 2762899.5 201.083282 18357.857422 201.101883 530376.625 202.086304 20241.513672 203.116913 30423.517578 206.117218 1303581.625 218.081009 270536.53125 219.112518 482703.28125 228.065231 301800.53125 229.096512 122302.867188 236.091492 129817.789062 242.08046 51958.671875 243.112305 1264861.25 244.096664 29689.068359 245.129379 33643.855469 246.074875 51494.871094 247.107224 4905961.5 247.158783 24195.769531 250.107376 22998.484375 260.091217 2233725.0 261.122803 2773933.25 262.107239 74767.070312 271.106964 319714.3125 275.102264 92091.289062 278.101959 98446.460938 279.132446 54161.488281 289.118103 333091.90625 303.097351 38231.515625 303.13324 1663972.0 307.128113 6343455.0 307.200562 38032.890625 321.143738 3688890.0 335.120972 88895.96875 342.086884 17110.714844 349.138184 241022.59375 357.212555 16996.238281 367.149261 2371340.0 367.183929 50470.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016351719 PEPMASS=389.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)C(=O)O INCHI=InChI=1S/C17H22N2O7/c1-10(16(23)24)18-12(9-14(20)21)15(22)19-13(17(25)26-2)8-11-6-4-3-5-7-11/h3-7,10,12-13,18H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,23,24) INCHIAUX=WWRUTXCYKPDODF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351719 SCANS=8692 51.09734 4597.656738 60.045132 12196.09375 67.665161 4196.157227 69.070686 13175.740234 70.073883 7320.455566 72.044937 39193.410156 73.048279 11362.299805 86.096916 262282.03125 86.10128 3733.063721 87.100151 102743.0625 92.548622 12373.554688 92.554573 13565.415039 97.28006 5804.066895 103.123192 12829.702148 109.037216 5472.024902 128.106964 765262.0 129.110428 454365.53125 138.052399 181014.5 145.082489 9467.842773 145.133377 8727220.0 145.15715 57846.976562 145.164368 25288.681641 145.177872 13538.863281 145.18869 6124.810059 146.137054 5565884.5 146.146194 32369.123047 146.160782 37396.199219 146.16803 17112.626953 147.13945 81252.367188 161.729309 5424.236816 182.042145 82701.296875 186.064224 9976.951172 195.925934 4893.625 202.083511 961514.5 210.037521 35155.011719 245.187134 5895.827637 250.653732 5291.65918 256.094177 44306.441406 261.858337 5826.440918 271.105042 11228.849609 300.08371 61434.679688 316.100891 9243.080078 317.110077 222943.859375 343.126892 26822.107422 357.872955 5856.138672 371.118835 10435.75293 389.131134 1719578.625 389.233368 11800.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016351720 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H18N4O5/c1-7(11(18)19)14-3-2-10(17)16-9(12(20)21)4-8-5-13-6-15-8/h5-7,9,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=AKRKDHYPFSDCRQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351720 SCANS=8693 55.019032 9550.524414 56.05032 25367.283203 61.942181 5494.573242 66.278671 6129.314453 74.060806 62519.375 75.807693 5522.661621 82.053093 15648.425781 83.060867 24061.798828 90.328789 6657.554688 92.550758 28356.910156 93.045067 17171.621094 95.060783 79108.632812 98.060257 29583.710938 102.048439 13791.082031 102.055283 420925.03125 102.062363 8511.548828 110.051193 8486.047852 110.07151 2920424.25 112.087273 19046.316406 116.070793 76300.984375 119.060349 8071.707031 119.849052 6266.269043 124.087013 39508.210938 134.071136 11342.25 136.087006 16972.052734 138.056107 11915.517578 138.066116 115224.273438 138.102509 37271.886719 138.111465 6642.140137 143.298584 6620.732422 144.064667 7415.460449 146.070816 18737.109375 148.086884 16667.324219 150.102051 14603.702148 152.081665 910259.875 152.094498 17954.541016 156.076584 2562249.5 162.075745 261598.28125 164.08165 596008.75 166.096985 42835.71875 174.103119 7971.597168 180.060013 13791.563477 180.076431 635142.25 180.092758 11648.381836 182.091095 34273.027344 191.128571 11713.268555 192.076324 138688.140625 192.112015 9043.833984 198.087036 560724.75 198.113815 9043.140625 207.123947 71047.484375 209.139145 81952.5625 210.045609 11832.092773 210.087006 1771204.0 222.390869 6890.138672 227.114227 18693.583984 235.119141 25909.195312 253.088074 8570.011719 253.128922 394494.5625 281.123535 65609.695312 299.134369 1570231.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351721 PEPMASS=299.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H18N4O5/c1-7(11(18)19)14-3-2-10(17)16-9(12(20)21)4-8-5-13-6-15-8/h5-7,9,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=AKRKDHYPFSDCRQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351721 SCANS=8694 51.659321 11511.610352 55.019081 27358.507812 56.050251 96572.476562 70.432617 13245.28125 74.060768 169776.140625 75.43261 16520.490234 82.053261 30661.648438 83.060883 45747.300781 92.551537 25852.34375 93.04509 28252.375 95.060707 222715.65625 98.06041 104832.398438 102.044968 19289.490234 102.048279 28736.958984 102.055267 1114311.0 102.062263 24359.945312 110.055847 58646.347656 110.07148 8051800.0 110.08345 28390.65625 110.087288 59010.546875 111.055237 36627.007812 112.087181 31573.117188 116.070641 255464.46875 119.133324 16407.382812 124.087059 104617.757812 132.959152 17018.501953 134.070847 19396.388672 135.876968 15797.820312 136.086716 58160.773438 138.065964 345445.5 138.102554 80579.929688 139.049454 22325.791016 146.071213 78801.140625 148.087128 17967.892578 150.1026 61556.886719 152.081619 2516751.75 156.076538 6923576.0 162.075775 780572.875 162.089844 21242.162109 164.061493 24097.603516 164.081604 1713096.25 166.097153 125566.851562 174.102448 19289.835938 174.703156 16081.444336 180.060211 39415.882812 180.076416 1657638.25 182.092285 117942.734375 191.129013 32388.960938 192.07634 464057.25 192.11293 20355.304688 194.748505 15663.768555 198.08699 1622640.25 198.621155 18440.853516 207.123535 188420.828125 209.139267 247108.40625 210.086945 4928603.0 227.114441 39999.066406 235.118912 76535.375 253.128876 1188797.625 281.125 131654.359375 290.61734 18719.291016 299.134277 4376573.5 299.205048 24942.5 300.762421 17957.652344 304.133118 19079.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016351722 PEPMASS=321.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H18N4O5/c1-7(11(18)19)14-3-2-10(17)16-9(12(20)21)4-8-5-13-6-15-8/h5-7,9,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=AKRKDHYPFSDCRQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351722 SCANS=8695 61.899349 14321.295898 83.010628 15647.923828 91.9487 13741.556641 92.552452 44289.300781 94.172974 13993.600586 95.010727 13383.820312 99.948792 13435.214844 101.215233 12611.706055 110.071297 95996.476562 112.037109 450203.96875 124.037086 124586.6875 124.700272 13349.342773 131.136688 13736.657227 132.053131 523827.96875 133.036819 20174.962891 138.052261 63146.921875 160.034515 16368.258789 160.047852 526883.625 164.08197 39473.390625 166.047485 53878.925781 178.042206 21493.740234 178.058395 733761.125 184.024002 76738.171875 184.030472 60595.863281 184.057785 10893269.0 184.084579 62852.003906 184.091888 80773.867188 202.058685 58198.902344 210.087509 46292.160156 214.058395 31564.779297 220.068542 172824.3125 232.068878 1212996.625 249.095306 2080479.25 275.111328 44999.53125 303.105164 49708.644531 321.116211 8021199.5 321.193726 51441.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016351723 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17N3O5/c1-5(7(13)14)12-6(8(15)16)3-2-4-11-9(10)17/h5-6,12H,2-4H2,1H3,(H,13,14)(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1 INCHIAUX=UHBKBFOGWFAOOA-GDVGLLTNSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351723 SCANS=8696 50.992538 2472.904541 52.84317 2397.209473 54.63448 2730.633545 54.70153 2758.257568 56.31348 2480.412109 58.065689 4263.687012 60.73777 2770.284668 68.326599 2884.345459 70.065811 203958.84375 73.165459 2869.256836 81.033684 8510.652344 90.055557 15887.206055 92.549057 6010.021973 92.554291 5889.489258 96.081032 11577.516602 98.060249 32702.628906 100.482498 2818.018066 101.171638 3097.41748 113.071114 561899.625 113.077423 9831.359375 113.107147 3619.628906 114.055183 26908.345703 114.09137 8283.716797 115.086723 6727.967773 116.070847 17852.568359 116.415604 2717.668945 117.05378 3524.708252 124.076401 21763.544922 124.08622 20463.146484 125.0905 14544.97168 128.070724 5612.45459 138.091049 27453.707031 139.086365 326807.40625 141.10199 166878.90625 142.077682 3062.453125 142.086075 142527.515625 142.097443 6801.019043 151.075531 4224.97998 156.101669 116114.242188 159.063736 3772.919189 159.07608 69187.023438 159.111877 16103.075195 160.807846 2839.338867 170.080887 59760.753906 184.096436 92012.632812 185.048218 7165.568848 185.057999 19892.998047 185.065353 25420.484375 185.078018 43668.445312 185.091797 2517738.25 187.107269 47458.621094 187.122971 4016.999023 188.09108 34323.132812 202.10556 392228.71875 202.755585 2860.713623 205.117752 23938.294922 212.090408 3765.259277 213.086548 148239.125 230.114243 10987.484375 231.036392 4499.471191 231.050171 13924.098633 231.06073 14511.151367 231.077179 28297.677734 231.097122 1593656.0 248.125961 267382.53125 248.237442 8012.298828 END IONS BEGIN IONS TITLE=CCMSLIB00016351724 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17N3O5/c1-5(7(13)14)12-6(8(15)16)3-2-4-11-9(10)17/h5-6,12H,2-4H2,1H3,(H,13,14)(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1 INCHIAUX=UHBKBFOGWFAOOA-GDVGLLTNSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351724 SCANS=8697 51.544781 217906.21875 57.77346 317486.84375 66.566711 207934.6875 69.070396 212570.0625 70.065826 17122266.0 90.055847 329246.8125 92.552567 698479.9375 96.081177 715070.6875 98.060432 689314.0625 101.330399 223365.0625 106.514549 256944.453125 113.071136 42992452.0 114.055313 1635220.5 114.091278 776690.875 116.070763 798136.5 139.086411 27037886.0 141.102036 13786982.0 142.086075 10096998.0 142.097229 448843.90625 149.234879 219866.4375 155.311539 245365.9375 159.112839 1495444.125 185.047974 513744.03125 185.057602 1243978.5 185.091858 203939056.0 185.118668 1005322.4375 185.126251 1468236.125 187.107559 4405592.5 188.091324 3299031.25 189.812439 241570.90625 202.118362 9056099.0 203.102097 296266.71875 205.117783 2400914.25 213.086655 11966362.0 213.107162 414221.90625 230.112793 480116.09375 231.049667 811904.4375 231.097183 132458904.0 231.13385 562781.4375 231.144989 925739.875 248.096741 535363.375 248.123657 24945192.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351725 PEPMASS=270.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17N3O5/c1-5(7(13)14)12-6(8(15)16)3-2-4-11-9(10)17/h5-6,12H,2-4H2,1H3,(H,13,14)(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1 INCHIAUX=UHBKBFOGWFAOOA-GDVGLLTNSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351725 SCANS=8698 67.525429 5950.193848 74.719261 3256.407227 92.04747 12483.147461 92.552544 4318.777344 110.045341 4237.786621 112.037003 42376.328125 123.635963 2703.215088 135.052689 8156.367188 136.036972 4482.935547 137.068481 33041.929688 137.104752 59815.023438 138.052353 351118.15625 151.07579 3305.876709 153.037292 4301.030273 153.063202 559132.125 155.078629 28587.333984 163.083847 5225.917969 164.031433 10949.676758 164.068558 4776.286133 165.078568 4647.178711 180.074966 6227.251465 180.110413 76279.03125 180.125275 6141.815918 180.297485 2927.543945 181.058044 167441.0625 181.094437 9423.568359 182.06691 3082.548584 183.073929 9895.395508 197.076813 10167.479492 198.084625 835935.0 207.073669 13276.662109 208.105362 22365.779297 209.089325 275419.5 210.07309 22005.214844 224.100021 92073.65625 224.118423 5199.021484 227.099747 133617.046875 252.094925 13955.571289 252.12117 4847.182129 253.078918 1075924.75 270.044556 23484.007812 270.0578 11538.191406 270.105438 3202570.5 270.153717 19122.753906 270.165802 19696.607422 270.183929 10272.859375 270.267395 4593.790527 270.314911 11275.868164 END IONS BEGIN IONS TITLE=CCMSLIB00016351726 PEPMASS=270.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17N3O5/c1-5(7(13)14)12-6(8(15)16)3-2-4-11-9(10)17/h5-6,12H,2-4H2,1H3,(H,13,14)(H,15,16)(H3,10,11,17)/t5?,6-/m0/s1 INCHIAUX=UHBKBFOGWFAOOA-GDVGLLTNSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351726 SCANS=8699 60.631329 4259.039062 61.424721 4252.28418 62.397202 3964.147217 62.76429 4101.129395 63.26852 4471.420898 66.161484 4134.318848 67.525032 8219.780273 78.490334 4287.59082 82.015709 3996.071289 86.847221 4324.100098 92.047447 21129.769531 92.549492 12191.580078 92.554321 6389.580078 98.845222 5012.477539 112.037003 35921.722656 116.315552 4925.648438 136.15448 4589.499023 137.068542 30113.587891 137.104767 70345.515625 137.192612 4999.063477 138.052322 347804.15625 140.792526 5003.909668 152.0793 5878.567383 153.063202 544351.0 155.078979 31184.757812 163.083542 8746.287109 164.031219 10303.453125 172.132568 14736.724609 174.966797 5225.34375 180.110489 107413.84375 181.05806 185165.375 181.094177 15256.725586 183.073517 14110.201172 184.41188 5286.716309 197.076492 11298.030273 198.084625 889432.25 207.073624 30451.683594 208.104889 21693.6875 209.06926 9205.331055 209.089325 304591.09375 210.072784 22857.896484 215.411194 4913.123047 224.10022 122886.804688 224.120941 10987.260742 227.099747 198631.859375 252.095551 6682.362793 253.078979 1934141.875 253.133362 14235.758789 270.044922 22631.257812 270.05722 15469.044922 270.105469 3560674.0 270.166046 24305.929688 270.182617 10724.34668 270.237915 7781.240723 270.315308 13959.458008 275.101196 4802.245605 END IONS BEGIN IONS TITLE=CCMSLIB00016351727 PEPMASS=256.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO5/c1-7(12(17)18)13(2)6-11(16)8-3-4-9(14)10(15)5-8/h3-5,7,11,14-16H,6H2,1-2H3,(H,17,18) INCHIAUX=QMVOECFKURHVDL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351727 SCANS=8700 51.856091 1522.11145 58.065769 5647.879883 66.945717 1670.028931 81.033974 3145.079102 85.084587 2035.327637 91.054512 2160.893799 92.552277 8347.354492 105.070137 2792.259521 108.409729 1960.233398 119.049301 4307.446777 121.064941 2657.487061 137.059402 5704.488281 151.075104 60461.691406 165.078171 379185.40625 183.355881 2106.453369 192.101349 5434.740234 196.058273 3793.710205 220.096237 2623.834717 238.067963 6148.530273 238.106827 345619.65625 238.157913 7856.215332 256.078735 9379.852539 256.115265 11169.583984 256.169678 3626.57251 256.19632 2092.297119 256.225494 4725.308594 256.263763 2448.098389 256.299286 11833.53418 END IONS BEGIN IONS TITLE=CCMSLIB00016351728 PEPMASS=256.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO5/c1-7(12(17)18)13(2)6-11(16)8-3-4-9(14)10(15)5-8/h3-5,7,11,14-16H,6H2,1-2H3,(H,17,18) INCHIAUX=QMVOECFKURHVDL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351728 SCANS=8701 50.43755 2185.876221 56.543362 2182.343018 58.065979 39324.546875 59.525761 7767.144531 65.167892 2003.745239 71.982826 3352.562256 78.332314 2193.904297 81.034012 10320.279297 85.018951 5932.140625 92.550873 9163.169922 104.070602 6227.689941 104.106453 2444.573975 104.243271 3014.746826 104.519447 2829.299561 104.992508 6015.283203 105.996048 3242.651367 106.796516 2615.504883 115.042831 3849.118408 116.039169 3371.106201 121.065697 3203.44751 123.043907 15808.505859 124.051949 4779.590332 124.93679 3338.353516 129.079147 2596.092529 132.00296 20326.224609 132.044098 3984.50415 133.0065 20559.175781 135.043915 8034.433105 137.06015 5441.995605 142.948273 4400.754883 145.064835 12871.242188 148.075882 7275.973633 151.075211 4996.524902 153.05513 13941.924805 163.074966 22461.322266 164.070587 14295.93457 165.040833 9096.301758 165.049286 19053.289062 165.055954 18636.853516 165.078217 3066868.75 165.101471 13669.05957 165.107315 21506.949219 165.131592 4016.080322 166.086212 33638.921875 170.06575 5267.119629 171.147797 4289.343262 176.068604 2555.444336 192.024185 16705.871094 192.101822 46106.585938 193.027573 61962.539062 210.112564 26147.974609 212.076431 7084.142578 220.096405 16758.716797 223.083511 4799.022949 237.555176 2928.445801 238.042694 8346.762695 238.057114 21071.316406 238.067535 18423.271484 238.106934 2880778.5 238.147507 12224.070312 238.157288 22411.488281 239.10199 4316.162109 249.771606 2667.262939 256.116943 71964.945312 256.226532 3664.202393 256.299927 11154.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016351729 PEPMASS=256.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO5/c1-7(12(17)18)13(2)6-11(16)8-3-4-9(14)10(15)5-8/h3-5,7,11,14-16H,6H2,1-2H3,(H,17,18) INCHIAUX=QMVOECFKURHVDL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351729 SCANS=8702 55.64135 4645.015625 63.166161 4315.174316 64.018257 16008.933594 64.021263 4863.890625 76.016563 4879.973633 82.861183 5456.930176 92.553078 10357.392578 94.890427 5497.509277 94.941498 5062.913086 110.021133 12777.996094 112.036919 52940.707031 119.049438 6427.671387 120.053108 5555.926758 123.043747 15704.731445 128.220001 5717.508301 135.067566 7949.773438 135.185471 5662.168457 136.070801 8951.858398 137.05928 8674.868164 139.036224 10395.573242 147.044128 5361.94873 148.073166 62124.226562 149.049194 9689.355469 151.075027 73758.3125 160.144608 6159.883301 162.091171 18236.060547 164.096802 18021.765625 165.054779 17788.691406 165.078186 287146.3125 165.092209 12805.875977 166.032974 6071.939941 166.047043 172458.375 166.083908 24032.119141 167.031296 85533.414062 167.059464 31131.730469 183.049484 29944.179688 184.040787 9867.202148 184.057831 331081.90625 184.074707 9088.885742 192.062851 61907.730469 194.078156 8147.914551 196.057083 10580.772461 206.078339 5670.568848 208.096848 38161.375 209.100174 12883.314453 210.052765 12824.685547 210.073227 316779.53125 210.101944 127122.914062 220.057526 73672.039062 220.09436 6314.999512 238.043381 10395.692383 238.068451 356390.21875 238.106201 234020.734375 256.006927 14327.897461 256.022736 43621.1875 256.03418 42068.246094 256.078644 6526683.5 256.123352 33989.75 256.133667 33300.199219 256.151184 12654.939453 256.29837 13670.198242 273.917358 6566.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016351730 PEPMASS=278.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C12H17NO5/c1-7(12(17)18)13(2)6-11(16)8-3-4-9(14)10(15)5-8/h3-5,7,11,14-16H,6H2,1-2H3,(H,17,18) INCHIAUX=QMVOECFKURHVDL-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351730 SCANS=8703 58.397499 1855.934937 71.121758 1810.452148 71.982697 4021.016113 72.743233 2102.799561 82.255608 1997.511108 85.01886 6885.970703 86.053574 2032.101562 92.548927 6243.904297 92.555321 3596.31958 94.247513 2276.205566 120.080879 28851.523438 126.052307 5727.282715 130.734482 2298.621826 138.052277 4268.264648 148.034592 2462.177246 157.025833 83374.554688 159.041595 10757.282227 161.021118 3295.84668 167.116028 3122.197266 174.049789 4257.313477 187.194397 2474.595459 188.06778 9641.94043 196.056793 2254.8479 201.336197 2389.760254 204.346039 2558.144531 206.078598 14615.322266 214.990463 2985.510986 216.099182 78842.734375 223.073425 3019.500732 239.135437 8334.626953 241.996063 2212.950928 242.077881 23275.787109 249.135849 2928.907227 251.069061 3074.80127 260.088837 178853.40625 260.236542 27824.222656 278.099365 749242.3125 278.181152 3950.212158 278.247162 20855.517578 END IONS BEGIN IONS TITLE=CCMSLIB00016351731 PEPMASS=235.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(O)CN)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O5/c1-5(8(13)14)11-7(9(15)16)3-2-6(12)4-10/h5-7,11-12H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=XORNUIXHRGGYME-AHXFUIDQSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351731 SCANS=8704 55.055069 131915.4375 56.050289 198161.5625 58.065971 50155.542969 70.066063 27957.136719 70.684517 16947.107422 71.401337 18662.261719 72.512749 18721.720703 74.024323 236873.8125 75.474449 17791.259766 82.058601 26930.716797 82.065697 2103652.5 83.049843 55262.296875 83.073547 36510.953125 84.076286 37177.039062 84.081329 790934.5 84.83287 18138.302734 90.055428 85198.882812 92.550049 59837.636719 98.096893 29718.933594 100.03965 73622.703125 100.076027 2556817.25 101.059952 47645.859375 102.05529 105880.945312 104.862503 20300.554688 108.080757 25753.589844 110.096893 129021.75 112.112411 33929.984375 114.05555 35106.296875 116.070869 34429.867188 118.049583 28911.404297 123.913589 21970.294922 125.107552 86683.804688 126.091316 439489.0625 127.123047 77189.015625 128.070572 9369528.0 128.090271 63289.628906 128.096451 21836.345703 128.106842 198920.46875 142.086166 68900.320312 144.101944 210341.984375 145.096664 22141.822266 146.044678 299952.28125 146.069 34893.476562 146.081009 1355633.25 146.092972 45371.566406 151.487411 20605.478516 153.101288 30918.697266 154.086029 1303269.375 156.101883 275650.4375 165.483597 18068.083984 167.114609 21586.236328 171.101135 26749.367188 171.112488 2181754.75 172.096481 1584645.125 182.081573 37597.171875 189.123123 1989512.875 199.1073 362541.8125 200.091492 2405636.75 217.117981 3160689.25 218.102509 139846.84375 235.079071 59759.140625 235.128418 7102142.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351732 PEPMASS=257.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(O)CN)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O5/c1-5(8(13)14)11-7(9(15)16)3-2-6(12)4-10/h5-7,11-12H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=XORNUIXHRGGYME-AHXFUIDQSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351732 SCANS=8705 64.276314 21537.179688 70.065483 13011.693359 79.813393 8559.72168 92.550293 58198.292969 108.340378 8534.65625 112.037407 68941.070312 116.070747 374482.78125 120.125343 9804.475586 122.057991 10921.921875 126.20298 9836.797852 142.026215 109142.15625 150.0522 35105.34375 166.082703 10561.808594 167.078781 196173.03125 167.115051 22369.794922 168.062836 292099.8125 168.748581 11838.0625 178.082687 27495.654297 185.089432 1021429.25 185.10257 16496.628906 188.232788 9971.175781 193.094681 29409.611328 194.078659 196033.109375 211.10498 42682.375 213.121185 12536.431641 214.047012 92894.828125 221.08992 62448.757812 222.073181 42790.371094 239.099686 2661183.5 240.083817 600501.1875 257.053986 65245.640625 257.065887 44833.890625 257.110229 9611521.0 257.183502 38885.425781 257.259277 15068.543945 END IONS BEGIN IONS TITLE=CCMSLIB00016351733 PEPMASS=235.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)CC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O5/c1-5(8(13)14)11-4-6(12)2-3-7(10)9(15)16/h5-7,11-12H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=FSQLFZMEZJGRGU-AHXFUIDQSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351733 SCANS=8706 55.055069 131915.4375 56.050289 198161.5625 58.065971 50155.542969 70.066063 27957.136719 70.684517 16947.107422 71.401337 18662.261719 72.512749 18721.720703 74.024323 236873.8125 75.474449 17791.259766 82.058601 26930.716797 82.065697 2103652.5 83.049843 55262.296875 83.073547 36510.953125 84.076286 37177.039062 84.081329 790934.5 84.83287 18138.302734 90.055428 85198.882812 92.550049 59837.636719 98.096893 29718.933594 100.03965 73622.703125 100.076027 2556817.25 101.059952 47645.859375 102.05529 105880.945312 104.862503 20300.554688 108.080757 25753.589844 110.096893 129021.75 112.112411 33929.984375 114.05555 35106.296875 116.070869 34429.867188 118.049583 28911.404297 123.913589 21970.294922 125.107552 86683.804688 126.091316 439489.0625 127.123047 77189.015625 128.070572 9369528.0 128.090271 63289.628906 128.096451 21836.345703 128.106842 198920.46875 142.086166 68900.320312 144.101944 210341.984375 145.096664 22141.822266 146.044678 299952.28125 146.069 34893.476562 146.081009 1355633.25 146.092972 45371.566406 151.487411 20605.478516 153.101288 30918.697266 154.086029 1303269.375 156.101883 275650.4375 165.483597 18068.083984 167.114609 21586.236328 171.101135 26749.367188 171.112488 2181754.75 172.096481 1584645.125 182.081573 37597.171875 189.123123 1989512.875 199.1073 362541.8125 200.091492 2405636.75 217.117981 3160689.25 218.102509 139846.84375 235.079071 59759.140625 235.128418 7102142.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351734 PEPMASS=257.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)CC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O5/c1-5(8(13)14)11-4-6(12)2-3-7(10)9(15)16/h5-7,11-12H,2-4,10H2,1H3,(H,13,14)(H,15,16)/t5?,6?,7-/m0/s1 INCHIAUX=FSQLFZMEZJGRGU-AHXFUIDQSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351734 SCANS=8707 64.276314 21537.179688 70.065483 13011.693359 79.813393 8559.72168 92.550293 58198.292969 108.340378 8534.65625 112.037407 68941.070312 116.070747 374482.78125 120.125343 9804.475586 122.057991 10921.921875 126.20298 9836.797852 142.026215 109142.15625 150.0522 35105.34375 166.082703 10561.808594 167.078781 196173.03125 167.115051 22369.794922 168.062836 292099.8125 168.748581 11838.0625 178.082687 27495.654297 185.089432 1021429.25 185.10257 16496.628906 188.232788 9971.175781 193.094681 29409.611328 194.078659 196033.109375 211.10498 42682.375 213.121185 12536.431641 214.047012 92894.828125 221.08992 62448.757812 222.073181 42790.371094 239.099686 2661183.5 240.083817 600501.1875 257.053986 65245.640625 257.065887 44833.890625 257.110229 9611521.0 257.183502 38885.425781 257.259277 15068.543945 END IONS BEGIN IONS TITLE=CCMSLIB00016351735 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-8(10(14)15)11-6-4-3-5-7-12-9(2)13/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=QVWUSFYSHCSJJN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351735 SCANS=8708 54.28796 16165.59375 58.71714 13614.859375 60.045212 44414.128906 60.493038 12468.768555 65.035919 13741.114258 65.508003 13470.725586 69.070557 36705.160156 71.982727 212903.0625 72.044998 171620.875 81.746719 18764.966797 84.0812 83635.015625 86.015343 404978.84375 86.096962 557145.875 90.977097 61090.332031 92.550697 44491.945312 112.100739 18676.931641 112.112282 1154173.0 112.118217 16093.207031 112.55835 16720.001953 126.611427 16440.433594 128.106964 1429987.25 128.114532 15122.660156 129.138519 66301.046875 156.900986 18613.269531 158.117111 255997.109375 171.09201 23216.580078 171.109924 23054.484375 171.148911 13699237.0 171.179535 87603.273438 171.214233 21642.164062 175.1436 55159.773438 176.3479 18077.90625 214.186462 18456.097656 217.154343 6544523.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351736 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-8(10(14)15)11-6-4-3-5-7-12-9(2)13/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=QVWUSFYSHCSJJN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351736 SCANS=8709 50.73621 8699.52832 53.054249 7204.916016 54.287971 16919.693359 57.774502 8260.745117 60.04525 34176.726562 67.624107 7489.977539 69.07061 55553.023438 69.07856 8238.429688 72.045021 169936.4375 72.081322 13235.347656 82.451347 8641.942383 84.081337 79949.0625 86.096939 529915.1875 88.925667 8699.136719 92.550346 26478.333984 92.555557 12077.224609 94.599533 8483.427734 98.096817 11253.902344 112.112282 1088623.625 112.118362 20545.328125 120.081352 19321.8125 126.090523 17323.279297 128.106949 1342894.0 129.138535 85510.546875 143.117432 18498.603516 144.886902 10261.604492 157.132706 19628.162109 158.11731 227425.71875 168.052887 9220.974609 171.118011 76531.9375 171.148926 12674642.0 171.17981 75722.054688 175.143646 47773.101562 200.12793 25061.660156 217.11116 30877.623047 217.154358 6084915.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351737 PEPMASS=239.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-8(10(14)15)11-6-4-3-5-7-12-9(2)13/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=QVWUSFYSHCSJJN-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351737 SCANS=8710 57.371311 4907.8125 59.783009 27622.375 92.552307 34122.367188 135.002396 7921.902832 150.088867 14567.455078 151.075623 5750.83252 167.060349 11712.59375 167.0858 60830.027344 167.115219 9335687.0 167.137833 45864.226562 167.144943 66121.0 167.153 27199.273438 167.161713 17264.236328 167.17804 11064.800781 179.49379 7531.643066 191.20697 6021.756348 193.130844 420906.34375 195.146469 9556.764648 213.104935 6288.101074 221.125641 335775.90625 239.042114 12680.876953 239.085281 66162.46875 239.096329 48945.296875 239.136063 11312080.0 239.186646 72669.96875 239.201172 34434.945312 239.242828 11183.344727 END IONS BEGIN IONS TITLE=CCMSLIB00016351738 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6,9H,3H2,1-2H3,(H,11,12)(H,13,14)/t4?,6-/m0/s1 INCHIAUX=SMHMIJARARBEOZ-RZKHNPSRSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351738 SCANS=8711 51.27232 9156.611328 54.034672 21928.791016 58.06588 40399.605469 60.0452 11485.862305 60.87059 7593.712891 63.483521 8597.817383 68.050087 78968.75 70.065781 101527.242188 73.193863 8560.634766 82.023277 8923.228516 84.045097 72771.375 86.060493 242216.09375 88.03981 122634.789062 92.548988 12943.05957 92.554268 15633.770508 96.044823 24089.910156 102.055252 14899.867188 104.071007 22650.033203 114.055077 3678947.25 114.071602 24611.712891 128.070374 81658.476562 131.033829 435366.75 132.065369 2958375.25 132.085556 19005.087891 142.049652 124174.234375 146.081329 23443.091797 146.09671 9000.481445 146.731827 10075.450195 160.032562 33128.910156 160.038864 25823.9375 160.060135 5456156.0 160.087463 36266.117188 174.07579 2223109.5 174.106888 19793.134766 175.087036 9739.818359 178.070633 1327671.25 202.071075 62680.941406 207.103378 10159.262695 220.08107 940263.9375 220.205643 43552.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016351739 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6,9H,3H2,1-2H3,(H,11,12)(H,13,14)/t4?,6-/m0/s1 INCHIAUX=SMHMIJARARBEOZ-RZKHNPSRSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2156 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351739 SCANS=8712 51.09108 1804.085205 54.03471 5727.43457 55.01923 1906.172607 58.065929 14923.517578 60.045269 3420.67041 68.050232 20737.925781 68.172211 1949.837158 70.065849 28462.826172 72.045029 2333.793457 73.029373 2969.398682 73.398323 2025.617065 84.044983 26645.552734 86.06057 87194.242188 88.039841 45456.609375 92.551277 16831.761719 96.044708 10599.795898 102.055222 5827.810059 103.03933 6055.528809 104.070923 6561.969727 105.070152 3503.081787 114.055153 1142638.0 116.034233 3048.147949 124.876282 2777.810059 128.070511 27121.128906 130.825592 2387.630127 131.033859 138556.890625 131.0439 5643.90918 132.065445 984971.0 132.08606 6469.989258 134.09668 3667.737549 142.049866 41069.117188 146.080994 6580.534668 146.096512 6640.689453 148.039032 10052.179688 156.063995 2788.755859 157.105377 3868.157227 160.032547 11741.157227 160.038879 8719.467773 160.060226 1750026.25 160.087509 9490.401367 161.078918 4754.697266 174.075882 547143.3125 174.125763 2737.310547 178.07074 491026.1875 202.051254 5448.088379 202.070709 19640.482422 202.158691 5139.522949 220.061295 16251.65625 220.0811 263676.71875 220.11264 4143.195801 220.13089 4934.084473 220.168945 8318.355469 220.20549 29609.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016351740 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6,9H,3H2,1-2H3,(H,11,12)(H,13,14)/t4?,6-/m0/s1 INCHIAUX=SMHMIJARARBEOZ-RZKHNPSRSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351740 SCANS=8713 54.034779 77390.851562 58.065941 286629.75 65.462646 74300.90625 68.050201 676696.875 68.945351 75133.976562 70.065826 796062.375 72.895309 86421.359375 80.249763 72030.742188 84.04493 606478.6875 86.060562 2625125.25 88.039787 942166.3125 92.548813 136534.171875 92.553909 155886.390625 96.044693 305127.25 97.920143 109169.039062 103.03923 176854.90625 104.070709 243630.5625 105.399422 79554.398438 111.780327 90863.9375 114.055138 34060516.0 128.070587 1087301.625 131.033829 3981631.25 131.043732 149672.28125 132.065445 27741208.0 142.049759 1164467.75 146.081161 284459.40625 160.032486 275157.21875 160.038956 250473.0 160.060211 46892740.0 160.087418 299616.5625 174.075882 23880630.0 178.070724 10324187.0 202.070847 352170.25 220.081177 8844984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351741 PEPMASS=242.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6,9H,3H2,1-2H3,(H,11,12)(H,13,14)/t4?,6-/m0/s1 INCHIAUX=SMHMIJARARBEOZ-RZKHNPSRSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351741 SCANS=8714 54.03846 2476.400391 54.899849 1962.905762 55.821659 2135.992188 56.012371 2778.256592 70.065903 4802.241211 82.129311 2360.835205 83.010933 16858.736328 90.721916 2562.918213 92.55159 9441.755859 94.062988 4016.180908 95.061058 2862.426758 96.068626 29157.076172 97.076263 13049.644531 105.033539 12648.571289 105.070053 7022.875 108.644676 2562.730957 109.076309 15994.458984 110.071571 5686.304199 116.070709 11503.427734 117.520554 2698.328613 120.042137 3549.575439 124.086884 74229.65625 125.071404 3527.840576 125.094704 21090.654297 126.102539 11331.161133 136.036774 30502.320312 138.052307 59950.71875 138.062881 3391.828369 151.074844 4656.894043 152.031693 58120.425781 152.11734 13582.44043 153.015457 8192.138672 153.065338 7412.802734 153.080139 6035.445312 154.047043 44169.328125 154.058365 4774.667969 158.262924 2549.810791 161.734848 2477.1521 164.031586 46617.824219 169.083847 3954.219727 170.042038 26462.603516 170.091644 5745.449707 171.09639 6041.334961 178.047012 11188.504883 180.488602 2672.73291 180.63385 2741.124512 182.042038 239034.203125 185.092056 3147.876221 186.263046 3108.165771 196.057526 22425.220703 196.108246 5599.619629 198.123367 8627.525391 198.141403 4915.539551 200.053818 4884.265625 206.041748 13679.84082 224.052521 575878.6875 224.100494 5180.869629 224.143051 7706.611328 225.106445 4964.60498 242.062958 935590.8125 242.112396 159602.921875 242.131989 17361.287109 242.210281 6422.067383 242.246658 5630.25293 242.283997 15557.016602 263.871857 3013.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016351742 PEPMASS=242.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(11)12)9-6(8(13)14)3-15-5(2)10/h4,6,9H,3H2,1-2H3,(H,11,12)(H,13,14)/t4?,6-/m0/s1 INCHIAUX=SMHMIJARARBEOZ-RZKHNPSRSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351742 SCANS=8715 70.065613 15424.30957 83.010719 70962.84375 92.552338 34717.945312 94.062943 27208.914062 96.068336 35408.144531 97.076088 17064.107422 102.797249 12256.915039 109.076218 18677.978516 110.021088 18178.359375 116.070663 23549.046875 124.086746 82987.796875 125.09433 33673.203125 125.463608 18720.404297 126.102661 23839.087891 136.036423 111413.390625 138.042236 21573.208984 138.052307 254228.34375 152.031784 164849.140625 153.015945 23774.390625 154.047134 134567.734375 164.03157 140617.1875 170.041809 104282.234375 178.047653 33199.21875 182.041992 1089668.5 196.057602 107590.039062 200.053101 26266.117188 206.042877 54781.964844 222.597733 15921.851562 224.05249 1717914.125 242.062881 4541823.0 242.11203 226976.875 242.129883 17444.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016351743 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-10(12(15)16)14-13(2,3)9-11-7-5-4-6-8-11/h4-8,10,14H,9H2,1-3H3,(H,15,16) INCHIAUX=WCSFXGAGCYYZLK-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351743 SCANS=8716 59.117691 5518.831055 71.024986 6437.760254 74.046379 6550.404297 80.665901 7285.685547 85.10173 9200.261719 87.044579 463599.59375 87.050011 15510.697266 87.173683 6426.268066 90.055496 107275.5 91.043114 18359.298828 91.05471 3003076.5 92.548317 14565.941406 92.554153 21280.326172 93.07074 6479.10791 94.685707 6335.522949 102.100113 9463.780273 104.070877 404473.625 104.077972 15117.224609 105.07003 35032.753906 119.085663 2706055.75 119.103371 17905.478516 120.073929 8897.124023 120.080856 502895.125 121.064911 7223.428711 130.086365 14833.330078 133.100845 56404.335938 134.096283 100884.929688 136.112091 13766.762695 151.075562 36511.222656 162.127487 930055.9375 180.138626 12964.103516 185.59024 8588.328125 204.135376 11730.550781 204.14238 13330.045898 204.174438 1144533.625 207.137558 7222.634277 222.091446 11220.083984 222.131485 43066.765625 222.148438 2415838.25 222.180984 276359.0 222.20639 9193.323242 END IONS BEGIN IONS TITLE=CCMSLIB00016351744 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(11(14)15)12-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=IBXOFBAXSOVDJW-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351744 SCANS=8717 50.00214 87506.757812 68.104523 73835.429688 80.622971 92633.867188 83.722862 86897.21875 91.054909 390610.5625 92.552742 247688.875 94.051964 86529.9375 94.313858 83854.414062 103.054626 106785.421875 105.070107 1700787.125 117.057266 262254.375 118.065086 1026504.125 119.073067 7984943.5 119.082809 95804.320312 119.086243 216052.140625 120.081146 227960.578125 121.065086 634452.0625 129.069748 1228716.625 131.072891 219315.90625 131.085419 395419.53125 144.081116 164998.59375 146.072021 417345.3125 146.077805 202848.890625 146.096237 59102412.0 146.120071 365240.21875 146.127014 189590.015625 151.052551 97018.8125 164.106842 1739160.375 192.065125 338872.5 192.073639 95051.46875 192.101608 42118036.0 210.11235 1066762.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351745 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(11(14)15)12-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=IBXOFBAXSOVDJW-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351745 SCANS=8718 51.02396 7095.314453 56.758789 7530.425293 60.10059 6624.256348 65.039459 7813.122559 65.309822 7758.237793 77.039452 10271.670898 79.05481 12091.071289 79.98539 7733.649902 85.829147 8359.536133 91.054573 115959.25 92.058121 17876.916016 92.549698 29920.035156 92.887413 8339.783203 93.061333 14309.21582 103.054878 32522.935547 103.507179 8415.959961 104.062683 16644.75 105.063103 18366.933594 105.070168 365798.25 105.075699 4747.940918 117.05751 40648.050781 117.069557 10011.375 118.056717 11790.550781 118.065224 274389.28125 119.049591 22863.835938 119.073082 1703014.375 119.084961 46459.945312 119.71199 11927.74707 120.052353 14461.114258 120.080681 37128.441406 120.088654 14704.147461 121.064873 147849.578125 128.061691 20685.978516 129.069809 245431.671875 129.077652 6605.073242 130.065323 27450.037109 131.07309 61370.78125 131.084976 70324.585938 134.096237 22713.591797 144.080811 48519.625 146.072067 84898.054688 146.077026 53947.46875 146.096268 12698554.0 146.115494 85263.507812 146.120239 101160.101562 146.127502 30755.808594 146.133392 16305.90625 150.092712 10363.94043 151.075241 378849.15625 152.078491 275691.875 164.096268 8245.902344 164.106812 357234.75 169.10556 9932.839844 174.09082 10430.125 192.065186 57982.824219 192.072617 40543.703125 192.101624 8984230.0 192.130737 63679.46875 192.137802 84857.5 192.148163 15969.745117 210.090912 70215.304688 210.112076 206827.140625 210.127945 11730.489258 210.147308 69933.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016351746 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-8(11(14)15)12-7-10(13)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=IBXOFBAXSOVDJW-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351746 SCANS=8719 50.408829 10875.230469 55.286861 10551.774414 56.949638 9313.586914 65.247337 9391.265625 65.865044 9189.25 71.982437 13959.619141 88.909843 10528.730469 92.548149 25245.753906 92.554573 40515.332031 100.455856 12114.742188 139.9151 13728.057617 160.072876 30001.259766 170.093643 19238.759766 214.083435 310300.40625 214.10257 22895.439453 232.09407 3743956.25 232.141159 24485.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016351747 PEPMASS=214.047 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C5H12NO6P/c1-4(5(7)8)6-2-3-12-13(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H2,9,10,11) INCHIAUX=ZRYLACGWTCPMGY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351747 SCANS=8720 52.64629 48079.910156 56.05048 116000.4375 61.841412 47841.183594 65.045197 60251.855469 70.065826 5763314.0 70.068947 86502.15625 70.766983 49651.074219 72.045067 875454.75 73.029129 1067476.625 76.088364 54200.351562 82.031868 56782.183594 84.633842 58653.875 88.076103 380859.46875 92.550613 97420.453125 95.180611 52842.609375 98.060471 1276231.125 116.035057 74227.046875 116.038467 63607.351562 116.053543 432477.3125 116.057503 317779.21875 116.070747 67732192.0 116.087883 415822.59375 116.092453 157223.6875 168.041748 3228226.75 168.056519 64242.722656 214.047089 4643992.5 227.995087 63312.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016351748 PEPMASS=236.029 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C5H12NO6P/c1-4(5(7)8)6-2-3-12-13(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H2,9,10,11) INCHIAUX=ZRYLACGWTCPMGY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351748 SCANS=8721 55.833889 1782.42981 70.065903 11762.063477 76.07357 2361.942871 79.766678 1866.789185 88.076027 2134.922119 92.547836 4050.047607 92.55407 8815.888672 98.060333 6223.277832 100.075897 2698.923584 101.079391 2287.686279 105.070442 4847.35791 110.057838 44497.296875 116.070732 112240.789062 120.081009 14063.321289 120.966164 641645.25 124.075104 2229.393799 128.070236 9006.133789 129.073746 2338.200928 130.07576 3793.196777 137.060104 2668.930908 138.030151 8970.176758 138.035202 4251.998535 138.052338 1296773.75 138.074265 8270.77832 138.976501 14648.451172 142.086105 6024.615234 144.091736 4178.353027 146.081421 4013.674561 146.096207 2919.14502 148.085876 2766.952637 148.112991 2533.818359 151.075073 35921.328125 156.062775 40018.902344 161.992584 5053.916504 164.007919 34952.332031 170.080826 7948.459473 172.086136 9740.549805 176.080551 9239.886719 188.090973 13205.657227 189.095795 2924.264648 190.023743 25400.722656 190.096573 42808.644531 194.091034 3783.860352 201.094254 3523.962891 214.394104 2612.764893 218.19014 7404.277832 236.028961 623676.0 236.077454 2595.583496 236.081421 2632.738037 236.101517 17179.943359 236.127487 5211.401855 236.140518 2979.027588 236.163956 37026.421875 236.200806 9926.643555 END IONS BEGIN IONS TITLE=CCMSLIB00016351749 PEPMASS=272.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H14NO8P/c1-3(6(9)10)8-5(7(11)12)4(2)16-17(13,14)15/h3-5,8H,1-2H3,(H,9,10)(H,11,12)(H2,13,14,15)/t3?,4-,5+/m1/s1 INCHIAUX=VCGCTZXSZMZOKG-KSFOROOFSA-N PUBMED=pyruvate_Amine_batch3_P3_E6.mzML:scan:2634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351749 SCANS=8722 58.06575 3258.414307 59.049961 2192.199463 64.688606 1906.150757 68.050171 2011.594238 68.325768 1854.030518 70.065773 2520.637939 76.725403 1760.879395 86.060364 9003.842773 87.595909 2278.272949 92.551804 7090.076172 96.04483 6239.271484 100.076012 2600.236084 102.055428 14863.728516 114.055161 25167.982422 114.091797 3504.564209 122.138237 2175.009521 128.070572 141992.078125 128.080505 4247.478516 132.101746 2471.758789 146.080994 104323.546875 146.092682 4477.842773 151.074905 17920.746094 156.065308 12968.930664 162.84906 2692.304688 174.075851 501692.96875 174.107269 3241.845947 193.100464 4503.175781 200.089203 2847.884766 209.152023 2345.748047 219.138214 3171.100586 226.047012 9545.290039 229.103943 2211.057861 237.111267 2951.469482 237.18428 3271.946289 255.083282 12873.124023 255.160507 2497.236572 272.053192 22100.480469 272.110016 31215.503906 272.163452 8986.288086 272.258057 24079.166016 272.290802 4253.802246 END IONS BEGIN IONS TITLE=CCMSLIB00016351750 PEPMASS=420.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(C(=O)O)c2ccccc2)C(C)(C)CCC1 INCHI=InChI=1S/C28H37NO2/c1-21(16-17-25-23(3)13-10-19-28(25,4)5)11-9-12-22(2)18-20-29-26(27(30)31)24-14-7-6-8-15-24/h6-9,11-12,14-18,26,29H,10,13,19-20H2,1-5H3,(H,30,31)/b12-9+,17-16+,21-11+,22-18+ INCHIAUX=ZCBLXWNGSKWQRY-XTDDRVAVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351750 SCANS=8723 53.366741 1946.04248 69.070663 5129.184082 81.07048 6182.200684 92.550056 5155.169922 92.554947 3798.843506 93.07061 6159.797852 95.085838 17198.460938 101.529419 2428.972412 101.762161 2355.314209 105.070297 15562.552734 107.085823 8846.466797 109.101501 14793.210938 111.080322 3829.749268 116.070633 7749.122559 118.065407 14192.133789 118.76046 2683.964111 119.08564 34881.707031 121.10112 20162.607422 123.116676 8923.15625 131.085175 3162.447754 133.100845 22208.128906 134.0961 2592.431396 135.11676 6597.89502 137.131851 4553.254395 145.101105 6711.470215 146.059921 32453.779297 147.116684 26629.304688 149.132828 3071.682129 157.100952 3760.128174 159.116653 4898.098145 161.059433 7488.327148 161.132401 12251.859375 163.14801 3318.917969 164.070343 55185.542969 166.085968 3110.181885 167.085541 3314.371338 173.131943 3251.645508 175.147858 19897.050781 176.070435 2538.335449 177.163727 9249.342773 181.100372 3148.234375 182.706818 2558.230713 185.131866 3969.704834 187.148239 4091.684814 189.092667 2498.432617 189.163177 4942.479004 192.174896 4188.736328 195.080368 11432.503906 196.723969 2787.458008 201.090149 2990.621582 201.163483 2890.626465 202.086441 17559.894531 203.179001 21558.394531 207.174225 8121.624512 213.090927 21289.060547 213.163681 2923.422119 218.11705 3363.647217 227.107361 3381.658936 228.101791 13301.207031 230.117508 50206.367188 243.210159 13006.582031 250.281494 2473.590332 257.221558 3126.674561 269.225983 14494.517578 403.262329 2876.426758 420.288879 152801.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016351751 PEPMASS=459.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)c2c1 INCHI=InChI=1S/C31H42N2O/c1-23(12-14-29-25(3)11-8-18-31(29,4)5)9-7-10-24(2)16-19-32-20-17-26-22-33-30-15-13-27(34-6)21-28(26)30/h7,9-10,12-16,21-22,32-33H,8,11,17-20H2,1-6H3/b10-7+,14-12+,23-9+,24-16+ INCHIAUX=BQYASUBCWXPOKC-YMFQFIBMSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351751 SCANS=8724 55.05497 14260.693359 55.575989 2546.829346 57.07058 4048.225586 67.055008 25841.509766 69.067101 4643.05957 69.070587 58684.839844 79.054787 38322.039062 81.070503 228919.046875 81.075447 8038.251465 83.086166 32171.509766 85.101898 3923.658691 89.629379 3432.214111 91.054626 25394.839844 92.551514 4098.380371 93.064362 8459.285156 93.070374 298232.9375 93.075333 3266.782715 93.076637 6210.418945 95.049477 7505.458984 95.085983 375152.09375 95.091347 5368.469238 97.101372 8863.787109 105.033691 6230.092285 105.063011 4481.205078 105.07016 116541.148438 107.085823 233194.203125 107.092041 3927.599609 109.064957 5870.015137 109.0942 7107.868652 109.101532 125588.671875 111.117203 22813.857422 112.479462 3185.75708 117.069557 9776.71875 119.085678 299682.21875 119.098022 5223.154785 121.10128 189166.359375 121.110313 6700.593262 123.079887 3308.11377 123.116867 66732.703125 129.069748 4075.075684 131.085571 45727.386719 133.078873 3515.194824 133.101089 154491.09375 134.09581 5178.123047 135.116791 83413.726562 137.132401 56776.695312 141.068787 4280.486328 143.085297 53466.421875 144.081314 7351.423828 144.092758 7307.001953 145.101059 167336.984375 145.113159 5381.814453 147.116699 123181.515625 149.13237 39129.289062 156.093628 8183.118164 157.087997 6645.836426 157.100998 161696.484375 158.108856 15804.958984 159.103394 3205.353516 159.116684 151548.34375 160.124207 4209.056641 161.132324 88477.882812 163.111603 4378.88623 163.147858 42216.089844 170.109421 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460.272797 12515.370117 END IONS BEGIN IONS TITLE=CCMSLIB00016351752 PEPMASS=459.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C(C)/C=C/C=C(C)/C=C/C3=C(C)CCCC3(C)C)c2c1 INCHI=InChI=1S/C31H42N2O/c1-23(12-14-29-25(3)11-8-18-31(29,4)5)9-7-10-24(2)16-19-32-20-17-26-22-33-30-15-13-27(34-6)21-28(26)30/h7,9-10,12-16,21-22,32-33H,8,11,17-20H2,1-6H3/b10-7+,14-12+,23-9+,24-16+ INCHIAUX=BQYASUBCWXPOKC-YMFQFIBMSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351752 SCANS=8725 55.055061 15229.410156 57.07066 6471.355469 67.054916 33499.6875 67.646378 6500.821289 69.067177 8415.845703 69.07058 80706.476562 79.054893 52338.648438 80.870987 7184.624023 81.070473 373526.8125 83.086121 38008.296875 91.054337 38516.753906 92.551292 8954.894531 93.064369 14138.705078 93.070343 478114.53125 93.075333 5276.491699 93.076591 8086.756836 95.04953 12841.451172 95.085953 640966.8125 95.09166 11722.545898 97.101753 16504.076172 104.940369 7673.926758 105.070229 119021.828125 107.085808 351477.28125 107.093224 12946.666992 109.094223 14000.365234 109.101433 182292.171875 111.116997 24139.255859 119.08564 423295.9375 119.094322 12899.356445 119.098343 9059.62207 121.101227 269965.375 122.733414 6885.664551 123.1166 91167.421875 128.063766 6802.333008 129.070114 17243.544922 131.085678 64035.546875 133.10112 235436.421875 135.116638 127714.257812 137.132416 76696.007812 141.070145 6189.668945 142.07782 9279.325195 143.085388 81872.617188 144.082031 7663.835449 144.093216 11240.00293 145.100998 248311.875 147.116669 195207.1875 149.132309 66769.351562 157.100967 253734.921875 158.108734 16399.582031 158.704987 7623.001465 159.116623 208237.234375 159.126434 5063.441895 161.132126 135602.859375 163.148056 57215.589844 170.108582 9607.166992 171.116364 171689.765625 173.132233 184912.34375 174.091064 88730.320312 175.147888 260380.96875 177.163651 159051.828125 184.12532 9950.62793 184.488846 7658.830566 185.132233 139392.078125 186.139938 13419.036133 187.13118 11804.289062 187.147842 203710.03125 188.106369 10809.975586 188.156433 51923.15625 189.163605 262857.28125 189.181122 11248.583984 198.139191 8032.603027 199.147873 276954.90625 199.166672 12159.84082 200.155548 30565.142578 201.163773 138956.78125 203.116852 14089.398438 211.146469 8500.199219 213.163406 439276.875 214.171219 79805.695312 215.177185 8608.90332 226.171371 18082.326172 227.179092 80139.359375 239.179352 13334.916992 241.195435 17591.076172 254.202499 31477.712891 269.166107 20874.582031 269.225922 2742765.75 270.229095 18926.056641 271.232483 16341.850586 305.933838 7538.866699 314.571106 6583.33252 370.019501 7005.751953 442.308929 30648.871094 459.342163 48877.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016351753 PEPMASS=399.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCCNC(=N)N)C(C)(C)CCC1 INCHI=InChI=1S/C25H42N4/c1-20(13-14-23-22(3)12-9-16-25(23,4)5)10-8-11-21(2)15-19-28-17-6-7-18-29-24(26)27/h8,10-11,13-15,28H,6-7,9,12,16-19H2,1-5H3,(H4,26,27,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=QGOWXAUNOCOXJR-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351753 SCANS=8726 55.05518 56884.308594 57.070641 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129.070328 39057.875 131.085556 288928.8125 131.129074 208167.4375 131.137863 22083.816406 133.086273 18631.601562 133.10112 954822.6875 135.116714 612120.5625 137.132355 433163.3125 142.077576 20426.978516 143.085388 345951.71875 143.129028 391850.25 144.081085 12465.523438 144.093185 17250.501953 145.088959 24746.908203 145.092621 20208.132812 145.101013 1246442.875 145.112808 31783.904297 146.109512 16333.541016 147.116592 846504.4375 149.132523 292638.21875 156.093643 34588.101562 157.087891 32892.128906 157.091278 21251.146484 157.101028 1028218.625 158.108826 75676.992188 159.103226 20334.419922 159.116684 996495.0 159.130219 25235.027344 161.118454 19343.447266 161.132248 606250.6875 163.147903 361250.375 170.108932 44033.347656 171.116562 695320.375 172.124527 34619.546875 173.120193 14443.938477 173.132309 976977.75 174.140488 24700.453125 175.135345 17214.679688 175.147919 1305912.875 176.117706 20270.142578 177.163559 737590.875 183.117661 12326.893555 184.124573 40224.691406 185.115341 21568.003906 185.132294 640360.5 186.139832 28965.314453 187.147995 848748.5625 188.156097 171385.75 189.150375 18651.964844 189.163574 1468854.5 190.133179 16830.269531 197.13266 21729.642578 198.140152 52235.082031 199.132553 17716.710938 199.147873 1105203.875 200.155991 125058.820312 201.163498 613123.8125 202.131851 16521.21875 208.145096 16697.955078 211.148117 35381.152344 213.14679 21604.787109 213.163452 1953564.75 214.151062 20603.216797 214.17128 346342.5625 215.179871 55487.835938 225.164444 22107.652344 226.170822 63364.300781 227.179016 450956.125 239.179169 61097.289062 241.195053 76650.796875 254.202942 89655.867188 258.305634 14929.804688 269.14917 38101.914062 269.166901 106989.71875 269.179016 133002.875 269.204834 263216.59375 269.225952 14576915.0 269.286621 84234.9375 269.303955 31404.171875 269.353577 19454.763672 270.229492 19871.982422 301.245697 29045.050781 381.308929 224109.515625 399.349579 598710.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016351754 PEPMASS=399.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCCNC(=N)N)C(C)(C)CCC1 INCHI=InChI=1S/C25H42N4/c1-20(13-14-23-22(3)12-9-16-25(23,4)5)10-8-11-21(2)15-19-28-17-6-7-18-29-24(26)27/h8,10-11,13-15,28H,6-7,9,12,16-19H2,1-5H3,(H4,26,27,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=QGOWXAUNOCOXJR-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351754 SCANS=8727 53.72718 2412.076416 55.042759 2744.37793 55.055149 4993.092285 57.070641 3495.055664 58.065868 3548.605225 66.313988 2932.554688 67.054764 14240.755859 67.305893 3352.063477 69.070641 32852.621094 70.065773 3122.307617 76.684479 3251.490234 79.05484 19243.632812 81.070473 188871.046875 81.075363 7704.729004 83.086067 16712.152344 84.081284 9521.841797 88.978653 5331.523926 91.05468 16644.722656 92.551773 7518.730957 93.070328 231287.078125 93.075104 2794.382324 93.076599 3699.980957 95.049538 5244.317383 95.085953 305435.75 95.090622 4721.984375 97.10125 10564.130859 105.070137 60123.078125 106.073952 3326.070068 107.085777 180770.03125 107.093307 6296.445801 109.064957 3194.707031 109.10141 102933.5 110.071243 3883.462891 111.116982 20069.669922 112.0868 9423.422852 115.032463 6347.06543 119.08564 248388.265625 121.101227 130952.382812 121.109993 4254.250977 123.116867 48740.832031 124.08709 8099.142578 125.090073 3938.791748 126.127831 12357.717773 127.130966 4009.607178 131.085327 36657.105469 131.129074 29813.375 132.080688 6945.552246 133.101059 118588.4375 134.095947 3724.941406 135.116791 61526.066406 137.132263 54498.035156 143.085388 41267.386719 143.12915 44101.171875 144.080704 99833.289062 144.091888 8291.388672 145.101044 144937.578125 147.116547 105874.648438 149.132401 38843.429688 153.970001 5350.087402 154.966324 6407.54248 155.084045 3618.368408 157.101013 111544.046875 158.108658 9023.624023 159.116653 117962.992188 159.130157 3851.293457 160.075256 6272.401855 161.132187 72498.835938 163.147629 40675.015625 171.102356 5305.500488 171.116562 86311.023438 173.132309 114071.804688 174.090973 5523.576172 175.147842 162723.90625 176.116837 4311.827148 177.163437 76940.71875 180.101807 5108.630859 183.117462 4328.010254 184.125305 5388.987793 185.132248 63659.730469 187.131287 6011.027832 187.14801 104652.046875 188.156158 19750.046875 189.150681 4208.452637 189.163452 175495.109375 189.180893 5122.696777 190.132568 3373.994629 197.133087 3422.755615 198.140381 6365.257324 199.147888 125443.304688 199.166595 4057.794678 200.155563 13037.720703 201.163635 79260.117188 208.099014 3911.14209 211.148041 5247.165039 213.163406 228529.78125 214.171448 47147.226562 215.179626 5121.522461 215.797287 3598.592529 226.171127 11001.285156 227.178955 49099.597656 240.701294 3706.60498 241.194458 10967.244141 254.201904 8101.958008 268.299316 75825.828125 269.165955 11683.407227 269.225891 1795686.5 275.053375 3705.117676 278.177612 4797.634766 285.990479 4145.233398 301.245361 5844.30127 303.003998 6382.574707 304.003601 8204.652344 370.308319 6160.401367 378.394958 4179.186523 381.309143 51330.539062 382.308868 51896.664062 382.383514 3605.277832 399.300964 40013.007812 399.341217 24966.898438 399.388123 114264.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351755 PEPMASS=399.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCCNC(=N)N)C(C)(C)CCC1 INCHI=InChI=1S/C25H42N4/c1-20(13-14-23-22(3)12-9-16-25(23,4)5)10-8-11-21(2)15-19-28-17-6-7-18-29-24(26)27/h8,10-11,13-15,28H,6-7,9,12,16-19H2,1-5H3,(H4,26,27,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=QGOWXAUNOCOXJR-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351755 SCANS=8728 53.56472 2225.211426 67.054893 6640.85791 69.07061 15328.389648 71.982689 3320.161865 79.054749 8515.291992 81.066017 4155.875488 81.070457 67450.617188 83.085831 6618.474609 86.135498 2551.75293 90.977074 45611.527344 91.054771 4725.448242 92.549309 4268.96582 92.554466 3565.339355 93.070396 88979.171875 93.076424 3984.614258 95.08593 120050.796875 95.092072 4683.615723 104.992493 6701.339844 105.070053 21208.140625 107.078972 4938.490234 107.085747 73517.382812 109.101379 35212.621094 111.116852 6272.342773 114.103027 5196.440918 118.730637 2520.880371 119.085617 96019.132812 121.101189 62572.78125 123.11705 14857.438477 131.08577 15180.762695 131.128891 8771.480469 133.101181 43780.398438 135.11676 23725.953125 137.132629 17360.845703 140.887924 2559.437744 142.642303 2400.436035 143.085342 12422.619141 143.128998 22625.613281 144.080353 7756.169922 145.100922 53999.902344 146.018402 7740.330566 147.116653 37833.621094 149.132812 13748.724609 157.101074 47853.53125 158.108429 3330.10791 158.963837 44264.375 159.116592 44225.34375 161.132187 27721.017578 163.147858 15042.8125 171.116608 35935.953125 173.132202 51832.339844 175.147781 55418.316406 176.035324 3469.325684 177.163574 36442.691406 185.131912 30260.523438 187.14798 39512.957031 188.155746 8776.69043 189.163528 75907.023438 196.034286 553573.0625 196.072052 3657.43335 198.016647 22899.568359 198.140732 4285.791504 199.019424 6210.087891 199.147736 53809.777344 199.164413 4219.206543 200.01178 101081.34375 200.155304 5024.67334 201.085449 23007.035156 201.163284 30950.929688 206.040024 23967.138672 213.143799 5014.087891 213.163528 92114.921875 214.1707 18140.451172 226.1716 4235.962891 226.95134 29607.267578 227.179123 19986.990234 241.196182 4151.555664 254.201904 3936.512207 263.977753 3953.636963 264.02121 45328.574219 268.000031 14231.831055 268.299377 17782.847656 269.225891 771173.0625 273.070282 7299.228027 332.008759 23551.123047 335.988312 4777.458008 353.524658 3191.484619 381.30545 3899.4375 382.310425 4387.40625 392.620239 3149.594971 399.304382 5309.349609 399.342712 20337.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016351756 PEPMASS=399.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCCN)C(C)(C)CCC1 INCHI=InChI=1S/C25H42N4/c1-20(13-14-23-22(3)12-9-16-25(23,4)5)10-8-11-21(2)15-19-29-24(27)28-18-7-6-17-26/h8,10-11,13-15H,6-7,9,12,16-19,26H2,1-5H3,(H3,27,28,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=UVBLNVTWOPADCT-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351756 SCANS=8729 55.05518 56884.308594 57.070641 19486.171875 61.02478 11060.587891 67.05497 133998.8125 67.305344 30400.689453 69.067047 25759.533203 69.070618 343660.59375 70.065872 23100.449219 72.081451 14948.723633 77.03933 19421.667969 77.218071 12598.449219 79.054878 188348.234375 81.070473 1522220.875 83.086113 172969.03125 84.08123 69082.679688 86.970802 11077.101562 91.054604 127754.234375 92.549217 16730.734375 92.55407 22680.107422 93.070358 1921937.75 95.049477 41148.867188 95.061417 25675.439453 95.08596 2551408.75 97.101463 69923.492188 101.205437 11348.588867 105.070221 401067.59375 105.075623 11923.173828 107.085831 1556323.75 109.064987 29013.080078 109.101463 779806.0 110.071777 39233.882812 110.105026 13986.137695 111.117142 137454.828125 112.087082 63784.074219 114.102867 65592.1875 115.054573 17919.851562 117.07 27868.535156 119.062248 15374.926758 119.08567 2108923.75 121.10128 1179967.875 123.108231 26500.574219 123.116943 448155.4375 123.125938 29116.160156 124.086967 49686.527344 124.965813 11028.634766 129.070328 39057.875 131.085556 288928.8125 131.129074 208167.4375 131.137863 22083.816406 133.086273 18631.601562 133.10112 954822.6875 135.116714 612120.5625 137.132355 433163.3125 142.077576 20426.978516 143.085388 345951.71875 143.129028 391850.25 144.081085 12465.523438 144.093185 17250.501953 145.088959 24746.908203 145.092621 20208.132812 145.101013 1246442.875 145.112808 31783.904297 146.109512 16333.541016 147.116592 846504.4375 149.132523 292638.21875 156.093643 34588.101562 157.087891 32892.128906 157.091278 21251.146484 157.101028 1028218.625 158.108826 75676.992188 159.103226 20334.419922 159.116684 996495.0 159.130219 25235.027344 161.118454 19343.447266 161.132248 606250.6875 163.147903 361250.375 170.108932 44033.347656 171.116562 695320.375 172.124527 34619.546875 173.120193 14443.938477 173.132309 976977.75 174.140488 24700.453125 175.135345 17214.679688 175.147919 1305912.875 176.117706 20270.142578 177.163559 737590.875 183.117661 12326.893555 184.124573 40224.691406 185.115341 21568.003906 185.132294 640360.5 186.139832 28965.314453 187.147995 848748.5625 188.156097 171385.75 189.150375 18651.964844 189.163574 1468854.5 190.133179 16830.269531 197.13266 21729.642578 198.140152 52235.082031 199.132553 17716.710938 199.147873 1105203.875 200.155991 125058.820312 201.163498 613123.8125 202.131851 16521.21875 208.145096 16697.955078 211.148117 35381.152344 213.14679 21604.787109 213.163452 1953564.75 214.151062 20603.216797 214.17128 346342.5625 215.179871 55487.835938 225.164444 22107.652344 226.170822 63364.300781 227.179016 450956.125 239.179169 61097.289062 241.195053 76650.796875 254.202942 89655.867188 258.305634 14929.804688 269.14917 38101.914062 269.166901 106989.71875 269.179016 133002.875 269.204834 263216.59375 269.225952 14576915.0 269.286621 84234.9375 269.303955 31404.171875 269.353577 19454.763672 270.229492 19871.982422 301.245697 29045.050781 381.308929 224109.515625 399.349579 598710.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016351757 PEPMASS=399.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCCN)C(C)(C)CCC1 INCHI=InChI=1S/C25H42N4/c1-20(13-14-23-22(3)12-9-16-25(23,4)5)10-8-11-21(2)15-19-29-24(27)28-18-7-6-17-26/h8,10-11,13-15H,6-7,9,12,16-19,26H2,1-5H3,(H3,27,28,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=UVBLNVTWOPADCT-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351757 SCANS=8730 53.72718 2412.076416 55.042759 2744.37793 55.055149 4993.092285 57.070641 3495.055664 58.065868 3548.605225 66.313988 2932.554688 67.054764 14240.755859 67.305893 3352.063477 69.070641 32852.621094 70.065773 3122.307617 76.684479 3251.490234 79.05484 19243.632812 81.070473 188871.046875 81.075363 7704.729004 83.086067 16712.152344 84.081284 9521.841797 88.978653 5331.523926 91.05468 16644.722656 92.551773 7518.730957 93.070328 231287.078125 93.075104 2794.382324 93.076599 3699.980957 95.049538 5244.317383 95.085953 305435.75 95.090622 4721.984375 97.10125 10564.130859 105.070137 60123.078125 106.073952 3326.070068 107.085777 180770.03125 107.093307 6296.445801 109.064957 3194.707031 109.10141 102933.5 110.071243 3883.462891 111.116982 20069.669922 112.0868 9423.422852 115.032463 6347.06543 119.08564 248388.265625 121.101227 130952.382812 121.109993 4254.250977 123.116867 48740.832031 124.08709 8099.142578 125.090073 3938.791748 126.127831 12357.717773 127.130966 4009.607178 131.085327 36657.105469 131.129074 29813.375 132.080688 6945.552246 133.101059 118588.4375 134.095947 3724.941406 135.116791 61526.066406 137.132263 54498.035156 143.085388 41267.386719 143.12915 44101.171875 144.080704 99833.289062 144.091888 8291.388672 145.101044 144937.578125 147.116547 105874.648438 149.132401 38843.429688 153.970001 5350.087402 154.966324 6407.54248 155.084045 3618.368408 157.101013 111544.046875 158.108658 9023.624023 159.116653 117962.992188 159.130157 3851.293457 160.075256 6272.401855 161.132187 72498.835938 163.147629 40675.015625 171.102356 5305.500488 171.116562 86311.023438 173.132309 114071.804688 174.090973 5523.576172 175.147842 162723.90625 176.116837 4311.827148 177.163437 76940.71875 180.101807 5108.630859 183.117462 4328.010254 184.125305 5388.987793 185.132248 63659.730469 187.131287 6011.027832 187.14801 104652.046875 188.156158 19750.046875 189.150681 4208.452637 189.163452 175495.109375 189.180893 5122.696777 190.132568 3373.994629 197.133087 3422.755615 198.140381 6365.257324 199.147888 125443.304688 199.166595 4057.794678 200.155563 13037.720703 201.163635 79260.117188 208.099014 3911.14209 211.148041 5247.165039 213.163406 228529.78125 214.171448 47147.226562 215.179626 5121.522461 215.797287 3598.592529 226.171127 11001.285156 227.178955 49099.597656 240.701294 3706.60498 241.194458 10967.244141 254.201904 8101.958008 268.299316 75825.828125 269.165955 11683.407227 269.225891 1795686.5 275.053375 3705.117676 278.177612 4797.634766 285.990479 4145.233398 301.245361 5844.30127 303.003998 6382.574707 304.003601 8204.652344 370.308319 6160.401367 378.394958 4179.186523 381.309143 51330.539062 382.308868 51896.664062 382.383514 3605.277832 399.300964 40013.007812 399.341217 24966.898438 399.388123 114264.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351758 PEPMASS=399.348 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCCN)C(C)(C)CCC1 INCHI=InChI=1S/C25H42N4/c1-20(13-14-23-22(3)12-9-16-25(23,4)5)10-8-11-21(2)15-19-29-24(27)28-18-7-6-17-26/h8,10-11,13-15H,6-7,9,12,16-19,26H2,1-5H3,(H3,27,28,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=UVBLNVTWOPADCT-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351758 SCANS=8731 53.56472 2225.211426 67.054893 6640.85791 69.07061 15328.389648 71.982689 3320.161865 79.054749 8515.291992 81.066017 4155.875488 81.070457 67450.617188 83.085831 6618.474609 86.135498 2551.75293 90.977074 45611.527344 91.054771 4725.448242 92.549309 4268.96582 92.554466 3565.339355 93.070396 88979.171875 93.076424 3984.614258 95.08593 120050.796875 95.092072 4683.615723 104.992493 6701.339844 105.070053 21208.140625 107.078972 4938.490234 107.085747 73517.382812 109.101379 35212.621094 111.116852 6272.342773 114.103027 5196.440918 118.730637 2520.880371 119.085617 96019.132812 121.101189 62572.78125 123.11705 14857.438477 131.08577 15180.762695 131.128891 8771.480469 133.101181 43780.398438 135.11676 23725.953125 137.132629 17360.845703 140.887924 2559.437744 142.642303 2400.436035 143.085342 12422.619141 143.128998 22625.613281 144.080353 7756.169922 145.100922 53999.902344 146.018402 7740.330566 147.116653 37833.621094 149.132812 13748.724609 157.101074 47853.53125 158.108429 3330.10791 158.963837 44264.375 159.116592 44225.34375 161.132187 27721.017578 163.147858 15042.8125 171.116608 35935.953125 173.132202 51832.339844 175.147781 55418.316406 176.035324 3469.325684 177.163574 36442.691406 185.131912 30260.523438 187.14798 39512.957031 188.155746 8776.69043 189.163528 75907.023438 196.034286 553573.0625 196.072052 3657.43335 198.016647 22899.568359 198.140732 4285.791504 199.019424 6210.087891 199.147736 53809.777344 199.164413 4219.206543 200.01178 101081.34375 200.155304 5024.67334 201.085449 23007.035156 201.163284 30950.929688 206.040024 23967.138672 213.143799 5014.087891 213.163528 92114.921875 214.1707 18140.451172 226.1716 4235.962891 226.95134 29607.267578 227.179123 19986.990234 241.196182 4151.555664 254.201904 3936.512207 263.977753 3953.636963 264.02121 45328.574219 268.000031 14231.831055 268.299377 17782.847656 269.225891 771173.0625 273.070282 7299.228027 332.008759 23551.123047 335.988312 4777.458008 353.524658 3191.484619 381.30545 3899.4375 382.310425 4387.40625 392.620239 3149.594971 399.304382 5309.349609 399.342712 20337.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016351759 PEPMASS=445.317 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Retinal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NOCC[C@H](N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H40N4O3/c1-18(11-12-21-20(3)10-7-15-25(21,4)5)8-6-9-19(2)13-16-28-24(27)29-32-17-14-22(26)23(30)31/h6,8-9,11-13,22H,7,10,14-17,26H2,1-5H3,(H,30,31)(H3,27,28,29)/b9-6+,12-11+,18-8+,19-13+/t22-/m0/s1 INCHIAUX=VPFBJAPGZBCLNH-XKPFJGIDSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351759 SCANS=8732 53.03941 5908.498047 55.055 15950.03418 57.070641 10627.503906 67.055077 38445.859375 67.305496 6925.185547 69.070633 105927.273438 76.443657 4728.97998 77.039146 8548.137695 79.054817 68716.523438 81.070511 414758.90625 81.074966 6244.584473 83.061089 6720.685059 83.086166 48422.371094 91.054733 39745.445312 92.55172 28810.617188 93.070381 560754.5625 93.075363 7815.560547 93.076523 12663.950195 95.049347 14911.200195 95.085991 673940.4375 95.091209 9177.90625 97.101418 15672.488281 104.300697 5095.576172 105.070259 125951.335938 107.085838 432890.59375 107.091911 6554.512695 109.094139 10637.782227 109.101486 208138.5 109.108147 4379.677734 111.117279 33961.175781 112.087357 9518.868164 116.082268 5492.880859 116.271172 5481.994629 117.07045 9706.986328 119.085693 542487.1875 119.092987 8733.092773 121.101303 341754.90625 121.108727 6634.122559 123.116867 110601.125 124.087067 44291.191406 125.090187 5781.030273 128.06163 7980.495605 129.069916 16317.617188 130.077698 5358.21875 131.085495 86837.335938 133.09108 11732.619141 133.101166 251757.15625 135.11676 149423.671875 137.13237 113063.65625 142.076843 6540.751465 143.085434 94045.515625 144.093201 6485.973633 145.089111 9080.079102 145.101089 331196.0 145.113037 11982.296875 146.108231 6298.18457 147.11673 215247.328125 149.132431 82861.6875 156.093689 11991.848633 157.087891 7330.32959 157.101135 289783.8125 157.110916 5891.88916 158.108841 20535.798828 159.103271 6955.277344 159.116608 245407.109375 160.075089 27242.425781 161.132278 165032.828125 163.14801 87229.992188 170.108276 7844.064453 171.116684 180184.75 172.124863 9906.513672 173.11969 4724.453613 173.132263 238861.5625 174.090454 6537.161133 174.139648 8505.890625 175.147934 317739.375 177.101212 6680.608398 177.16362 172206.921875 183.117249 7646.709473 184.124985 12902.482422 185.132401 160629.5625 187.14801 226443.03125 187.161407 4678.024902 188.156174 59620.300781 189.163605 364710.40625 189.181198 9175.803711 198.140884 11269.50293 199.14801 326914.28125 199.166748 12244.87793 200.155853 37839.773438 201.163528 151530.0625 202.13382 9098.008789 205.940979 5852.877441 211.148499 14498.842773 213.163513 527034.125 214.171432 89266.445312 215.179199 12207.19043 216.149887 11343.233398 226.171295 15185.845703 227.179214 105715.570312 239.179626 20556.003906 240.187012 6219.084961 241.194244 20227.8125 254.202637 28516.818359 269.166107 23514.480469 269.226044 3006869.75 269.273804 15583.333008 269.286224 20802.277344 389.991211 5417.252441 END IONS BEGIN IONS TITLE=CCMSLIB00016351760 PEPMASS=445.317 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Retinal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN[C@@H](CCONC(=N)N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H40N4O3/c1-18(11-12-21-20(3)10-7-15-25(21,4)5)8-6-9-19(2)13-16-28-22(23(30)31)14-17-32-29-24(26)27/h6,8-9,11-13,22,28H,7,10,14-17H2,1-5H3,(H,30,31)(H4,26,27,29)/b9-6+,12-11+,18-8+,19-13+/t22-/m0/s1 INCHIAUX=GZDBZJGDPOJIAP-XKPFJGIDSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351760 SCANS=8733 53.03941 5908.498047 55.055 15950.03418 57.070641 10627.503906 67.055077 38445.859375 67.305496 6925.185547 69.070633 105927.273438 76.443657 4728.97998 77.039146 8548.137695 79.054817 68716.523438 81.070511 414758.90625 81.074966 6244.584473 83.061089 6720.685059 83.086166 48422.371094 91.054733 39745.445312 92.55172 28810.617188 93.070381 560754.5625 93.075363 7815.560547 93.076523 12663.950195 95.049347 14911.200195 95.085991 673940.4375 95.091209 9177.90625 97.101418 15672.488281 104.300697 5095.576172 105.070259 125951.335938 107.085838 432890.59375 107.091911 6554.512695 109.094139 10637.782227 109.101486 208138.5 109.108147 4379.677734 111.117279 33961.175781 112.087357 9518.868164 116.082268 5492.880859 116.271172 5481.994629 117.07045 9706.986328 119.085693 542487.1875 119.092987 8733.092773 121.101303 341754.90625 121.108727 6634.122559 123.116867 110601.125 124.087067 44291.191406 125.090187 5781.030273 128.06163 7980.495605 129.069916 16317.617188 130.077698 5358.21875 131.085495 86837.335938 133.09108 11732.619141 133.101166 251757.15625 135.11676 149423.671875 137.13237 113063.65625 142.076843 6540.751465 143.085434 94045.515625 144.093201 6485.973633 145.089111 9080.079102 145.101089 331196.0 145.113037 11982.296875 146.108231 6298.18457 147.11673 215247.328125 149.132431 82861.6875 156.093689 11991.848633 157.087891 7330.32959 157.101135 289783.8125 157.110916 5891.88916 158.108841 20535.798828 159.103271 6955.277344 159.116608 245407.109375 160.075089 27242.425781 161.132278 165032.828125 163.14801 87229.992188 170.108276 7844.064453 171.116684 180184.75 172.124863 9906.513672 173.11969 4724.453613 173.132263 238861.5625 174.090454 6537.161133 174.139648 8505.890625 175.147934 317739.375 177.101212 6680.608398 177.16362 172206.921875 183.117249 7646.709473 184.124985 12902.482422 185.132401 160629.5625 187.14801 226443.03125 187.161407 4678.024902 188.156174 59620.300781 189.163605 364710.40625 189.181198 9175.803711 198.140884 11269.50293 199.14801 326914.28125 199.166748 12244.87793 200.155853 37839.773438 201.163528 151530.0625 202.13382 9098.008789 205.940979 5852.877441 211.148499 14498.842773 213.163513 527034.125 214.171432 89266.445312 215.179199 12207.19043 216.149887 11343.233398 226.171295 15185.845703 227.179214 105715.570312 239.179626 20556.003906 240.187012 6219.084961 241.194244 20227.8125 254.202637 28516.818359 269.166107 23514.480469 269.226044 3006869.75 269.273804 15583.333008 269.286224 20802.277344 389.991211 5417.252441 END IONS BEGIN IONS TITLE=CCMSLIB00016351761 PEPMASS=422.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Retinal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccc(O)c(O)c2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39NO2/c1-21(11-13-25-23(3)10-7-17-28(25,4)5)8-6-9-22(2)15-18-29-19-16-24-12-14-26(30)27(31)20-24/h6,8-9,11-15,20,29-31H,7,10,16-19H2,1-5H3/b9-6+,13-11+,21-8+,22-15+ INCHIAUX=DPNLORRYUJYUTD-FGHOFCTNSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351761 SCANS=8734 53.039211 2364.091309 55.05481 6458.875 57.07029 3286.816895 67.050774 2615.238281 67.054916 22902.164062 69.070663 57360.421875 69.073952 3739.410156 70.065407 3916.302246 71.085907 3797.891113 77.038803 5018.993164 79.054848 38696.050781 81.070503 207416.09375 81.074921 7382.124512 83.086067 33800.375 85.064934 6793.018066 88.021896 3221.233887 91.054688 29768.269531 92.548973 3886.658447 92.554443 3459.428711 93.070389 288571.375 93.075859 8438.493164 95.049202 7448.090332 95.085999 342271.34375 95.091988 11538.245117 97.100937 13644.21582 98.059837 12396.918945 98.096077 7287.710449 102.037331 6856.601074 104.005188 3361.41626 105.070221 119615.679688 107.085823 187188.03125 109.064491 8688.746094 109.101471 129132.140625 111.080276 9043.327148 111.117317 18087.140625 116.070717 45702.773438 117.069778 6530.82666 118.064743 9390.62793 119.085716 243660.03125 119.094017 6931.20752 120.081177 5029.438965 121.064713 15009.791016 121.101318 250228.203125 121.109818 5708.03418 122.096581 37030.5625 123.080254 5346.071289 123.11689 61913.75 124.086197 4481.016602 127.111221 3291.938965 129.069519 8455.900391 131.077515 3883.143555 131.085541 44472.917969 133.101212 154561.765625 134.026505 8699.333008 134.096313 56401.675781 135.04393 20595.884766 135.080032 7545.405273 135.11676 84454.75 136.042099 6722.041992 136.074875 4375.769043 137.059769 19180.435547 137.095566 4400.915527 137.13237 71089.695312 142.07724 5088.120605 143.085541 47794.980469 144.0923 4186.43457 145.101135 161943.625 146.025833 3829.767822 146.059433 4241.489258 146.108078 4161.143066 147.116653 125694.195312 148.042725 27664.988281 149.095764 6320.351562 149.121048 3581.946533 149.132401 43459.695312 150.053604 4110.022949 150.091232 20729.953125 150.127457 3359.077637 151.110672 8266.977539 152.037689 3869.902344 152.069824 6714.075195 152.117447 7833.69873 154.046982 4909.590332 154.084625 4327.338379 156.092819 4924.486328 157.100998 133880.0 158.107925 12708.907227 159.116714 116499.585938 161.095718 5467.913574 161.13237 79005.414062 163.111374 9531.383789 163.147964 43171.015625 164.070404 37401.535156 165.073944 5208.672852 165.126846 14301.477539 166.086365 23359.128906 168.101349 5445.331055 170.108597 4989.169922 171.102539 5029.484863 171.116547 82734.640625 172.122894 4200.684082 173.117569 5669.195801 173.132401 115442.515625 175.094574 3461.18457 175.147995 148366.28125 177.163513 101189.492188 184.123367 6581.933105 185.132431 77143.390625 186.111481 5837.938477 186.140015 3952.273193 187.148056 106338.460938 188.15593 23801.392578 189.16362 143172.796875 191.142502 6945.887695 193.158142 6093.545898 197.132797 6866.896973 198.141052 4243.27002 199.147934 127415.890625 200.155472 12804.223633 201.163666 74343.335938 203.178909 13371.209961 205.159119 4291.500488 207.172089 3265.912354 211.147446 8957.000977 213.083069 4231.512695 213.163589 220749.140625 214.09137 4532.763672 214.140961 3203.0 214.171524 39949.757812 215.178619 12468.076172 219.138016 4354.97168 221.1539 3614.094238 225.162231 3699.412598 226.170532 11357.162109 227.179214 45650.425781 239.17894 12013.520508 241.194916 8433.523438 243.209351 9575.739258 254.202805 8586.929688 269.166107 8751.848633 269.226013 1204925.25 271.23877 8475.054688 283.207031 17417.851562 283.234009 3355.783447 285.220947 63383.871094 301.215393 9232.776367 372.289734 13589.396484 372.979156 3341.999512 390.307648 10226.245117 404.263031 19628.169922 404.318878 10252.865234 422.303986 121982.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016351762 PEPMASS=422.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccc(O)c(O)c2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39NO2/c1-21(11-13-25-23(3)10-7-17-28(25,4)5)8-6-9-22(2)15-18-29-19-16-24-12-14-26(30)27(31)20-24/h6,8-9,11-15,20,29-31H,7,10,16-19H2,1-5H3/b9-6+,13-11+,21-8+,22-15+ INCHIAUX=DPNLORRYUJYUTD-FGHOFCTNSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351762 SCANS=8735 51.487591 2433.920166 55.05505 3800.492432 56.78318 2337.962158 57.00869 2235.748291 67.05484 6707.759766 69.070587 23093.751953 75.434807 2780.111084 75.693329 2343.998535 77.817207 2482.991455 79.054832 13117.711914 81.07048 94456.617188 81.341621 2632.067871 83.086067 13104.192383 91.054642 11346.404297 92.549461 6999.51123 93.064323 3156.7771 93.070343 116871.453125 95.049522 4263.697266 95.085953 142961.0 95.092209 5144.51416 97.10154 4440.59668 105.070137 30054.910156 107.085777 104026.382812 107.091583 1689.307007 107.093147 3239.428955 109.101532 53307.503906 109.25 2838.452393 110.607536 2813.154541 111.116783 10205.720703 116.07093 7749.495605 117.069771 2472.945557 119.085632 117810.648438 120.90963 2629.680664 121.065063 2461.72168 121.10125 73016.40625 123.116943 29513.265625 128.062225 2825.492432 129.069794 2861.417236 131.085159 17387.654297 133.10112 63788.84375 135.11676 31453.556641 137.059616 13778.212891 137.132462 19133.785156 139.111969 4169.590332 143.085526 23168.431641 145.101044 67420.015625 147.116699 45605.480469 149.132492 21113.482422 152.037399 20489.898438 152.070633 6580.977539 156.092926 5492.518555 157.101166 65433.839844 158.108856 8037.264648 159.116638 51594.4375 161.132339 33066.464844 163.109207 2810.343994 163.147507 15493.064453 164.208878 3109.340088 166.085999 19765.523438 169.100708 3693.575195 171.116577 48351.78125 173.132248 47814.496094 175.147842 75316.140625 177.163589 38252.882812 185.132477 33968.480469 187.147842 48808.390625 188.155777 12442.266602 189.149445 2092.977295 189.163391 73146.0 191.142685 6355.766113 197.132202 3906.04248 198.140381 3430.172119 199.147751 62609.832031 200.15596 6291.666992 201.163528 37237.914062 203.178329 4263.861328 204.114227 3146.532227 205.158234 4464.511719 209.132095 5872.842773 211.148911 3680.157227 213.163376 100732.351562 213.18396 5071.160156 214.171463 19378.474609 217.159363 3707.506836 226.170868 4827.032227 227.17897 20610.388672 230.08493 5012.07959 239.178787 6238.099121 241.195129 6735.787598 254.204193 6588.309082 265.194519 4559.053711 269.225952 541968.0625 271.203705 8795.964844 283.205261 47390.886719 372.289185 3496.81958 415.062927 3713.351807 422.233887 8991.967773 422.300842 16006.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016351763 PEPMASS=372.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Retinal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCC(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C24H37NO2/c1-19(13-14-22-21(3)11-7-16-24(22,4)5)9-6-10-20(2)15-18-25-17-8-12-23(26)27/h6,9-10,13-15,25H,7-8,11-12,16-18H2,1-5H3,(H,26,27)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=GSDUGKJWURBKJG-SYZIHANRSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351763 SCANS=8736 51.958809 12848.37793 53.039471 23259.125 55.055069 73051.921875 55.804119 14651.120117 57.070709 19047.755859 58.376999 14194.145508 61.710491 12888.349609 62.389721 14399.141602 65.039261 20662.142578 67.054909 127583.75 67.305687 19847.875 69.07061 366428.78125 71.086121 21836.699219 74.747131 15252.554688 75.636429 14157.635742 79.054871 222111.296875 81.065483 31156.085938 81.070473 1529496.5 81.077492 27528.150391 83.086143 188065.421875 83.393753 15235.05957 91.054649 150928.359375 92.552567 37398.144531 93.070343 2030407.375 93.076393 39530.402344 95.049637 54565.847656 95.085938 2218589.25 95.650597 16530.775391 97.101463 72748.125 105.070137 420486.625 107.085777 1494221.0 109.065079 33895.1875 109.101402 756911.75 109.108887 33026.902344 111.117104 101259.882812 116.070686 33586.292969 117.069923 32881.121094 119.085632 1720693.875 121.10125 1210734.625 123.116837 319499.3125 128.062408 18181.404297 129.069778 49082.027344 131.085266 284137.46875 133.101089 938290.1875 135.116638 511195.71875 137.132401 358563.625 142.077423 44009.507812 143.085327 359928.15625 144.093338 29879.732422 145.089294 33580.582031 145.100967 1067854.375 145.112732 23944.246094 147.116592 795020.0625 149.132492 272764.3125 156.09256 31350.552734 157.100998 958815.375 158.108505 98671.9375 159.103409 33639.53125 159.116638 880910.5625 159.136459 23471.521484 160.124847 29999.841797 161.132187 543621.6875 163.147781 279489.0 163.18515 19618.949219 170.109024 38649.050781 171.116592 645479.75 172.124527 40461.789062 173.132278 740277.6875 174.140671 39057.433594 175.147858 1102871.0 177.163452 572757.0 183.116135 23796.097656 184.124557 44056.058594 185.132233 461060.1875 185.145325 11613.720703 186.139297 25033.945312 187.14801 788925.4375 187.161011 13573.620117 188.15564 208304.96875 189.163528 1138150.25 189.180969 36617.476562 197.132416 52782.199219 198.140228 57853.054688 199.147919 1022815.0625 199.166534 38958.261719 200.155594 112133.445312 201.163467 540210.5 211.147446 47986.367188 213.163406 1724127.375 214.171051 301267.78125 215.179504 38471.511719 226.171127 90264.8125 227.179108 296003.15625 239.178818 71546.703125 241.194595 69933.632812 254.201813 104111.226562 269.165802 55600.9375 269.225861 8904882.0 372.28653 51137.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016351764 PEPMASS=372.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Retinal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCC(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C24H37NO2/c1-19(13-14-22-21(3)11-7-16-24(22,4)5)9-6-10-20(2)15-18-25-17-8-12-23(26)27/h6,9-10,13-15,25H,7-8,11-12,16-18H2,1-5H3,(H,26,27)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=GSDUGKJWURBKJG-SYZIHANRSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351764 SCANS=8737 53.021599 2784.202393 53.039631 10869.573242 55.05508 41221.207031 56.08321 2840.75708 57.070709 14084.106445 60.210991 3004.078125 67.055008 80046.09375 67.30542 7307.576172 69.070618 198101.578125 69.074463 7369.021484 71.086418 6565.728027 77.03952 10660.142578 79.05484 120041.1875 81.070503 760265.875 81.161613 4983.996094 83.049782 8255.799805 83.08609 83644.039062 85.065208 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5136.79834 162.140549 5497.19043 163.074356 4832.239258 163.112 14693.206055 163.147812 106265.296875 164.106369 6456.459961 165.127594 28818.712891 169.101074 14055.919922 170.109116 18995.875 171.104462 4498.785645 171.116592 312720.84375 171.13826 5314.694824 172.124695 17345.240234 173.120087 5524.184082 173.132309 344874.09375 174.140228 14096.564453 175.147995 499616.375 176.142914 6819.024902 176.157089 4598.974609 177.12883 4823.741699 177.16362 263772.6875 179.10672 4587.521484 181.122589 9245.066406 182.118149 7257.812012 183.116531 12306.296875 184.123535 19988.197266 185.132385 238115.75 186.140167 18030.597656 187.148056 348354.0 188.155853 99060.273438 189.15033 9675.648438 189.163589 509935.625 197.132523 16306.300781 198.139984 20200.464844 199.133698 9652.367188 199.147934 473057.71875 200.156128 67833.648438 201.163574 246011.046875 203.178192 7573.759766 205.123032 4323.936523 205.158569 5042.012695 208.114639 6902.51123 209.15387 9832.612305 211.147614 24019.177734 212.155685 10067.948242 213.147476 9814.707031 213.163483 776903.4375 214.171341 143991.015625 215.178406 17798.878906 219.173721 10968.251953 225.164536 8250.899414 226.171143 38149.019531 227.179214 147963.765625 233.154053 7275.378418 239.179413 29796.708984 240.18663 10572.327148 241.194946 27454.232422 254.203018 42369.507812 269.148987 8489.113281 269.166138 25417.494141 269.177765 19592.953125 269.226013 3378118.5 269.2742 19946.828125 269.28598 23374.119141 301.178314 4075.207275 319.154572 4812.426758 319.188538 5583.413574 326.192291 14942.992188 326.282959 10720.540039 337.198639 5312.519043 354.27951 6004.285645 372.199921 42027.144531 372.247528 22957.644531 372.290955 75418.992188 372.338287 8880.235352 END IONS BEGIN IONS TITLE=CCMSLIB00016351765 PEPMASS=380.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]cn2)C(C)(C)CCC1 INCHI=InChI=1S/C25H37N3/c1-20(11-12-24-22(3)10-7-15-25(24,4)5)8-6-9-21(2)13-16-26-17-14-23-18-27-19-28-23/h6,8-9,11-13,18-19,26H,7,10,14-17H2,1-5H3,(H,27,28)/b9-6+,12-11+,20-8+,21-13+ INCHIAUX=OZCFNZQYXMNMKK-OUZCJDQBSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351765 SCANS=8738 53.03936 100790.328125 55.055099 406097.75 57.070801 208840.734375 67.054993 630275.625 67.305611 116289.351562 69.067047 176926.140625 69.070618 2124069.25 69.618973 87179.257812 74.784073 69417.546875 77.03949 98621.773438 77.126793 86426.492188 79.054901 1130550.0 81.070503 9202118.0 82.239853 82727.90625 83.086182 1114097.125 91.054543 823025.75 92.552277 403618.6875 93.070351 11657656.0 93.076447 226954.25 95.04953 308802.71875 95.061096 109238.273438 95.08596 13741278.0 97.101753 436407.0625 105.07016 2578848.0 105.076813 169500.078125 107.085808 9272229.0 109.065117 125354.90625 109.101433 4645236.5 111.110283 87370.476562 111.116989 604288.3125 112.087143 381467.46875 115.054192 109993.273438 117.07032 194225.046875 119.085663 11228113.0 121.101257 6958097.0 123.116867 2209367.75 124.086967 1923324.25 128.0616 99545.335938 129.069992 312675.40625 131.08551 1468706.5 131.378876 79640.179688 132.093674 118454.734375 133.101105 5648978.5 135.116714 3120767.5 137.132355 2550209.5 137.142792 124284.796875 142.077896 160246.40625 143.085327 1858457.125 144.093475 240390.265625 145.089157 210963.953125 145.101028 6900215.0 145.113098 177278.53125 147.116699 4629924.0 149.132309 1871696.375 156.093231 205397.5 157.087936 234818.140625 157.101013 5909230.0 158.109024 517019.09375 159.103195 155808.234375 159.116684 5537628.5 159.130341 147291.921875 161.11879 95046.679688 161.132263 2871439.0 163.147781 1794301.375 166.814423 86285.710938 169.101593 122263.539062 170.10881 184369.59375 171.116608 3637302.5 172.123856 134323.640625 173.132294 5116301.5 175.147934 6905660.0 177.163559 3843917.25 180.316345 96751.429688 183.11676 112409.742188 184.124268 306188.59375 185.132416 3048333.5 185.144775 67574.078125 186.140015 122702.867188 187.147934 4923449.5 188.155777 973480.5 189.163544 8012563.0 197.133499 112192.921875 198.140106 360703.75 199.147949 6482797.0 199.166992 180627.390625 200.155289 744018.625 201.163544 3678501.5 211.148178 304378.34375 212.154938 107637.585938 213.163422 11166469.0 214.171371 2046930.625 215.179443 299142.21875 226.171082 545378.5 227.178848 2461624.25 239.178894 298033.3125 241.193863 493401.6875 254.201797 533308.5625 269.166046 449029.65625 269.177521 322071.53125 269.225952 65378228.0 269.273712 307561.96875 269.286285 541337.6875 316.73056 93749.453125 322.797028 100493.796875 380.302979 264917.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016351766 PEPMASS=380.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]cn2)C(C)(C)CCC1 INCHI=InChI=1S/C25H37N3/c1-20(11-12-24-22(3)10-7-15-25(24,4)5)8-6-9-21(2)13-16-26-17-14-23-18-27-19-28-23/h6,8-9,11-13,18-19,26H,7,10,14-17H2,1-5H3,(H,27,28)/b9-6+,12-11+,20-8+,21-13+ INCHIAUX=OZCFNZQYXMNMKK-OUZCJDQBSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351766 SCANS=8739 50.122471 105218.882812 53.039452 183229.71875 55.05508 945080.1875 57.070759 309311.03125 61.38892 132289.734375 65.039421 148375.34375 67.054962 1626160.125 67.305443 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124.08696 3082961.75 128.062012 246832.953125 129.07016 618117.875 131.085464 3637177.5 131.094971 217692.765625 133.101105 12379725.0 135.106079 125957.851562 135.108932 122445.28125 135.116684 6710881.0 135.127365 172291.265625 137.132309 4835947.0 141.070679 200345.765625 142.077759 346192.0625 143.085403 4311182.0 144.092941 287783.5625 145.092667 283379.28125 145.100998 14042348.0 146.108475 204263.28125 147.107132 109660.492188 147.116623 9477261.0 149.132324 3882391.25 156.093124 368897.375 157.101013 12952522.0 158.108749 1007287.4375 159.102615 176349.234375 159.116638 10769357.0 159.130219 302836.28125 160.124786 455472.15625 161.118347 221135.234375 161.132248 6481323.0 163.147858 3728275.25 169.101425 210504.3125 170.109299 507522.125 171.10498 89607.890625 171.116531 8637594.0 172.12468 282920.9375 173.132294 11139031.0 174.139526 297633.5625 175.135681 199362.25 175.147888 14626357.0 177.150696 94377.648438 177.163483 8688189.0 183.116943 299555.84375 184.12529 583044.6875 185.115143 253387.6875 185.132263 7269802.5 186.140305 376488.75 187.147964 9887646.0 188.155792 2398354.75 189.145767 179357.640625 189.150711 257648.109375 189.163544 15693965.0 197.132782 538514.5 198.139847 606863.6875 199.128616 210010.9375 199.134003 231171.421875 199.147934 13064367.0 200.155945 1555052.25 201.163498 7230770.0 204.825653 160713.453125 211.147888 691748.375 212.155487 293694.96875 213.141525 160467.515625 213.147293 269380.25 213.163391 23626548.0 214.171234 4575409.0 215.179352 500592.0 225.164368 227569.90625 226.171112 1176989.375 227.179031 4277269.5 228.187225 138072.53125 239.178696 765816.4375 239.693207 136443.5 240.186462 202587.421875 241.194733 783717.25 254.201889 1036710.9375 267.211945 165973.390625 269.148895 292971.53125 269.16568 948196.875 269.177856 724682.1875 269.225922 126722288.0 269.274017 679043.75 269.286224 897957.25 380.306976 135809.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016351767 PEPMASS=380.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]cn2)C(C)(C)CCC1 INCHI=InChI=1S/C25H37N3/c1-20(11-12-24-22(3)10-7-15-25(24,4)5)8-6-9-21(2)13-16-26-17-14-23-18-27-19-28-23/h6,8-9,11-13,18-19,26H,7,10,14-17H2,1-5H3,(H,27,28)/b9-6+,12-11+,20-8+,21-13+ INCHIAUX=OZCFNZQYXMNMKK-OUZCJDQBSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351767 SCANS=8740 53.03952 37387.007812 55.055061 186375.90625 57.07069 123354.40625 59.542789 31968.111328 60.185429 32281.914062 62.83987 34622.546875 63.399059 30414.042969 63.469769 34679.179688 67.055023 387982.40625 67.305542 54749.574219 69.070633 1198286.125 69.074387 62497.902344 77.039368 47489.0625 79.054848 728482.125 81.070473 5053159.0 83.086182 584185.375 83.967369 37686.136719 91.054649 492127.5625 92.552719 59545.699219 93.070351 6133894.5 95.049538 135756.0625 95.060799 135590.296875 95.085953 7902673.5 97.101486 160519.71875 104.697746 36140.851562 105.070152 1376459.75 107.0858 4719041.0 109.064796 61790.316406 109.10144 2637398.75 110.071671 74504.835938 111.116913 409760.15625 112.087143 366044.96875 115.054497 45370.773438 117.07016 126760.5625 119.061501 50369.167969 119.085648 6352369.5 121.101273 3698978.5 123.116837 1342493.875 124.086998 1286631.25 129.070084 148548.6875 131.085449 936594.8125 133.101135 3248123.0 135.116791 1577199.625 137.122192 92826.992188 137.132309 1285219.875 137.142761 63611.207031 142.078064 76991.40625 143.085373 1098114.75 144.093109 91871.382812 145.089127 96493.96875 145.101044 3724459.75 145.126877 41616.785156 147.116684 2450896.0 149.132278 941876.3125 156.093292 94699.421875 157.087723 84724.21875 157.101044 3137271.0 157.114609 83859.453125 158.108826 369176.875 159.103119 105379.90625 159.116623 2883958.5 160.124481 83923.171875 161.132248 1894218.625 163.147736 988410.3125 170.108826 129272.539062 171.104813 30068.505859 171.116562 2154237.0 172.124481 56627.382812 173.132278 2862587.25 175.147919 3633919.75 175.170288 62450.769531 177.16362 2057327.375 183.117172 51671.089844 184.124573 152857.421875 185.115814 53697.914062 185.132339 1801116.25 186.139465 86202.664062 187.14798 2533567.0 188.155899 683815.125 189.150574 82128.085938 189.163544 4230345.0 190.134247 168727.265625 192.971115 43223.570312 198.140625 126357.296875 199.147903 3378193.0 200.155746 367682.875 201.144562 87758.171875 201.163437 1759380.0 211.147675 160178.5 212.155121 72614.484375 213.163437 5810453.0 214.17128 1124530.375 215.179504 124677.070312 225.162888 65579.625 226.170975 301625.28125 227.156509 53667.746094 227.179153 1176613.375 239.178925 145881.6875 240.187393 86466.71875 241.194443 246188.375 254.202469 285378.90625 258.114746 84592.234375 259.118469 222138.5625 269.131805 56510.253906 269.166138 246868.53125 269.177582 183059.046875 269.225922 33135268.0 269.273712 190280.421875 269.286163 237088.890625 273.827576 42593.710938 280.383484 47654.394531 380.25708 70978.578125 380.30426 627232.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351768 PEPMASS=380.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]cn2)C(C)(C)CCC1 INCHI=InChI=1S/C25H37N3/c1-20(11-12-24-22(3)10-7-15-25(24,4)5)8-6-9-21(2)13-16-26-17-14-23-18-27-19-28-23/h6,8-9,11-13,18-19,26H,7,10,14-17H2,1-5H3,(H,27,28)/b9-6+,12-11+,20-8+,21-13+ INCHIAUX=OZCFNZQYXMNMKK-OUZCJDQBSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:4826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351768 SCANS=8741 53.01136 1749.403931 54.729279 1568.319824 62.88979 2177.435791 81.070351 4209.488281 89.060188 5465.301758 92.549637 7404.951172 92.554863 3587.494873 93.070374 4663.061523 95.085953 7499.408203 97.822548 2146.395264 107.085579 3098.983398 109.028328 2892.649902 109.624153 2615.03125 114.835342 2116.849854 119.085922 4476.155762 121.101013 2550.966309 127.039429 2070.681152 133.085098 2223.547607 173.132339 3192.644531 175.14801 4891.172363 187.148529 3570.351807 191.669067 2377.898682 195.122009 8147.05127 213.162888 4922.067871 215.076691 2514.632324 238.234528 2516.456299 269.226013 40172.949219 341.57785 2378.969971 369.446075 2735.370117 380.328156 26001.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016351769 PEPMASS=457.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN[C@@H](CCCCNC(=N)N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C27H44N4O2/c1-20(14-15-23-22(3)12-9-17-27(23,4)5)10-8-11-21(2)16-19-30-24(25(32)33)13-6-7-18-31-26(28)29/h8,10-11,14-16,24,30H,6-7,9,12-13,17-19H2,1-5H3,(H,32,33)(H4,28,29,31)/b11-8+,15-14+,20-10+,21-16+/t24-/m0/s1 INCHIAUX=DWLAKBOSBCFZLP-YGOPHHJZSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351769 SCANS=8742 54.671421 2810.615723 55.05508 7184.456543 57.07053 3912.590576 67.054817 11114.623047 69.070534 30934.552734 71.724251 2668.225098 79.054871 18481.125 80.897903 2984.44458 81.070457 137311.390625 81.07531 5779.165039 81.55899 2757.228027 81.630913 2498.111328 83.086037 18201.921875 84.081337 51624.804688 91.054787 13121.804688 92.549423 11460.834961 93.064369 5050.137207 93.070343 168150.703125 93.075462 2106.787598 93.076576 3859.629395 95.049583 4138.955566 95.060791 3341.169189 95.085922 219968.25 95.091042 3325.045898 95.092178 8071.989746 97.101318 7173.049316 98.096802 9030.097656 105.070122 51053.542969 107.085777 149591.40625 107.091026 2285.026367 107.093208 4642.506348 109.094139 5949.644043 109.101387 93879.796875 111.116943 12250.073242 117.069687 4986.064453 119.085617 185361.609375 119.092918 2880.025146 121.10125 123340.226562 122.096382 4413.029297 123.117081 36038.070312 124.087242 5424.836426 126.10244 40916.738281 127.111549 4816.091797 131.085724 27748.673828 133.090988 6707.112793 133.101074 104821.25 134.095917 11185.201172 135.079758 3053.673584 135.100067 7336.802246 135.116684 52446.082031 136.21196 3852.811279 137.132202 38582.058594 140.038116 3971.071777 140.11792 4726.609863 143.085495 32428.816406 144.080856 4356.208984 144.092239 4036.208008 144.113037 4497.177246 145.101013 119233.648438 147.116608 83189.632812 149.132446 27925.132812 152.037354 5910.89209 155.917419 3006.79248 157.101028 90949.492188 157.113098 6540.15332 157.144531 29704.740234 158.108643 9009.673828 159.116669 85492.28125 160.075104 5590.666016 160.12207 3184.577393 160.135468 3319.114502 161.132156 63921.628906 163.147858 34931.097656 165.127106 5193.582031 169.68811 3662.996338 170.108627 3969.991943 171.116516 69066.382812 172.107925 4100.168945 173.132309 86261.75 174.091217 69411.109375 175.147903 110555.25 177.163452 66320.65625 183.116867 5477.477539 184.124268 5942.134277 185.13205 60675.578125 186.091614 12044.415039 187.147903 73947.84375 188.155075 16263.330078 189.10437 4407.404297 189.118011 6543.449707 189.134888 110427.445312 189.163239 142217.8125 189.180862 5379.648438 197.132278 6699.613281 198.139099 3903.038574 199.133255 3677.075928 199.147873 113528.3125 200.155151 14067.129883 201.103256 6772.585938 201.134506 58160.007812 201.163101 60786.726562 203.11795 5269.169922 211.147858 9001.27832 212.156174 5202.322754 213.163315 168838.875 214.171204 37567.117188 215.117722 12968.511719 215.178452 5519.930664 226.170624 6298.073242 227.179199 37063.585938 238.122086 4993.711914 239.178436 5436.708008 241.194687 12423.249023 254.202286 9823.97168 267.148621 7437.370605 267.209961 5195.179199 268.212799 5050.352051 269.16626 10331.092773 269.225891 1281359.625 269.303925 4888.688965 286.224304 6785.580566 297.825775 3706.480957 301.214874 6570.496582 379.29184 20032.697266 457.310638 48423.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016351770 PEPMASS=457.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN[C@@H](CCCCNC(=N)N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C27H44N4O2/c1-20(14-15-23-22(3)12-9-17-27(23,4)5)10-8-11-21(2)16-19-30-24(25(32)33)13-6-7-18-31-26(28)29/h8,10-11,14-16,24,30H,6-7,9,12-13,17-19H2,1-5H3,(H,32,33)(H4,28,29,31)/b11-8+,15-14+,20-10+,21-16+/t24-/m0/s1 INCHIAUX=DWLAKBOSBCFZLP-YGOPHHJZSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351770 SCANS=8743 55.054939 77273.492188 57.070599 37443.15625 64.124641 23218.900391 67.055054 159312.0 67.305817 26072.912109 68.830772 26949.375 69.067146 28667.611328 69.070618 433411.53125 74.96756 21870.275391 77.039413 24534.011719 79.054832 208342.34375 79.527679 24977.40625 81.070503 1874567.0 81.075249 44413.121094 83.086166 225675.34375 84.081383 703130.875 86.453163 28187.859375 91.05452 137997.546875 92.551979 31964.923828 93.070374 2363056.25 93.076599 55413.570312 95.049461 46104.960938 95.085968 3028039.5 95.091263 50554.488281 97.101372 90245.015625 98.096611 110169.710938 100.639259 25812.556641 105.070122 531405.9375 107.0858 2020284.75 109.064827 24663.689453 109.101463 860376.375 111.117104 162835.359375 117.06971 71315.078125 119.08567 2761145.0 121.101257 1495003.125 123.11692 525290.625 126.102623 647228.8125 129.069763 54593.433594 130.086212 43601.34375 131.085495 339451.1875 133.101074 1209896.625 135.11676 620208.6875 137.132385 521357.65625 143.085449 434144.96875 144.112839 149910.84375 145.083923 38149.003906 145.101044 1610128.75 145.109375 36502.585938 147.116699 1024847.375 149.132492 393192.71875 156.092896 41238.6875 157.087845 36370.953125 157.101059 1279446.75 157.14447 388539.9375 158.108658 94875.226562 159.116638 1259512.0 161.132263 740217.25 163.147751 426266.8125 163.16011 49000.269531 170.108719 35818.617188 171.116501 871995.625 172.124512 45135.988281 173.13237 1089869.5 174.141083 35098.617188 175.147858 1524349.375 175.163177 62078.117188 177.163635 916546.625 177.17894 54054.503906 183.116119 46344.800781 183.50621 27788.763672 184.124542 63498.046875 185.132339 734051.0625 186.13942 31421.755859 187.148148 1045001.6875 188.127899 33892.1875 188.155609 274172.625 189.121185 38259.46875 189.13472 1813262.75 189.163239 1807299.625 197.132523 53475.753906 198.140305 70300.65625 199.147888 1377042.375 199.166595 50491.75 200.155945 153648.59375 200.670349 27685.117188 201.134705 701264.5625 201.163208 713327.3125 211.148422 50985.722656 213.147583 38510.199219 213.163422 2382591.5 213.193481 38130.054688 214.171234 458943.75 215.179611 72049.195312 222.588074 31100.058594 226.170868 84630.296875 227.179062 535537.5625 239.178253 49249.777344 241.194763 78313.921875 254.202621 100826.8125 269.166199 117109.90625 269.225952 15873333.0 269.273895 80644.335938 269.286163 111620.726562 332.498291 29404.734375 389.452393 29902.386719 418.966675 29640.150391 453.195404 27913.042969 457.353088 232003.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351771 PEPMASS=457.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCC[C@H](N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C27H44N4O2/c1-20(14-15-23-22(3)12-9-17-27(23,4)5)10-8-11-21(2)16-19-31-26(29)30-18-7-6-13-24(28)25(32)33/h8,10-11,14-16,24H,6-7,9,12-13,17-19,28H2,1-5H3,(H,32,33)(H3,29,30,31)/b11-8+,15-14+,20-10+,21-16+/t24-/m0/s1 INCHIAUX=LFWKKXJAADYDLW-YGOPHHJZSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351771 SCANS=8744 54.671421 2810.615723 55.05508 7184.456543 57.07053 3912.590576 67.054817 11114.623047 69.070534 30934.552734 71.724251 2668.225098 79.054871 18481.125 80.897903 2984.44458 81.070457 137311.390625 81.07531 5779.165039 81.55899 2757.228027 81.630913 2498.111328 83.086037 18201.921875 84.081337 51624.804688 91.054787 13121.804688 92.549423 11460.834961 93.064369 5050.137207 93.070343 168150.703125 93.075462 2106.787598 93.076576 3859.629395 95.049583 4138.955566 95.060791 3341.169189 95.085922 219968.25 95.091042 3325.045898 95.092178 8071.989746 97.101318 7173.049316 98.096802 9030.097656 105.070122 51053.542969 107.085777 149591.40625 107.091026 2285.026367 107.093208 4642.506348 109.094139 5949.644043 109.101387 93879.796875 111.116943 12250.073242 117.069687 4986.064453 119.085617 185361.609375 119.092918 2880.025146 121.10125 123340.226562 122.096382 4413.029297 123.117081 36038.070312 124.087242 5424.836426 126.10244 40916.738281 127.111549 4816.091797 131.085724 27748.673828 133.090988 6707.112793 133.101074 104821.25 134.095917 11185.201172 135.079758 3053.673584 135.100067 7336.802246 135.116684 52446.082031 136.21196 3852.811279 137.132202 38582.058594 140.038116 3971.071777 140.11792 4726.609863 143.085495 32428.816406 144.080856 4356.208984 144.092239 4036.208008 144.113037 4497.177246 145.101013 119233.648438 147.116608 83189.632812 149.132446 27925.132812 152.037354 5910.89209 155.917419 3006.79248 157.101028 90949.492188 157.113098 6540.15332 157.144531 29704.740234 158.108643 9009.673828 159.116669 85492.28125 160.075104 5590.666016 160.12207 3184.577393 160.135468 3319.114502 161.132156 63921.628906 163.147858 34931.097656 165.127106 5193.582031 169.68811 3662.996338 170.108627 3969.991943 171.116516 69066.382812 172.107925 4100.168945 173.132309 86261.75 174.091217 69411.109375 175.147903 110555.25 177.163452 66320.65625 183.116867 5477.477539 184.124268 5942.134277 185.13205 60675.578125 186.091614 12044.415039 187.147903 73947.84375 188.155075 16263.330078 189.10437 4407.404297 189.118011 6543.449707 189.134888 110427.445312 189.163239 142217.8125 189.180862 5379.648438 197.132278 6699.613281 198.139099 3903.038574 199.133255 3677.075928 199.147873 113528.3125 200.155151 14067.129883 201.103256 6772.585938 201.134506 58160.007812 201.163101 60786.726562 203.11795 5269.169922 211.147858 9001.27832 212.156174 5202.322754 213.163315 168838.875 214.171204 37567.117188 215.117722 12968.511719 215.178452 5519.930664 226.170624 6298.073242 227.179199 37063.585938 238.122086 4993.711914 239.178436 5436.708008 241.194687 12423.249023 254.202286 9823.97168 267.148621 7437.370605 267.209961 5195.179199 268.212799 5050.352051 269.16626 10331.092773 269.225891 1281359.625 269.303925 4888.688965 286.224304 6785.580566 297.825775 3706.480957 301.214874 6570.496582 379.29184 20032.697266 457.310638 48423.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016351772 PEPMASS=457.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCC[C@H](N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C27H44N4O2/c1-20(14-15-23-22(3)12-9-17-27(23,4)5)10-8-11-21(2)16-19-31-26(29)30-18-7-6-13-24(28)25(32)33/h8,10-11,14-16,24H,6-7,9,12-13,17-19,28H2,1-5H3,(H,32,33)(H3,29,30,31)/b11-8+,15-14+,20-10+,21-16+/t24-/m0/s1 INCHIAUX=LFWKKXJAADYDLW-YGOPHHJZSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351772 SCANS=8745 55.054939 77273.492188 57.070599 37443.15625 64.124641 23218.900391 67.055054 159312.0 67.305817 26072.912109 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149.132492 393192.71875 156.092896 41238.6875 157.087845 36370.953125 157.101059 1279446.75 157.14447 388539.9375 158.108658 94875.226562 159.116638 1259512.0 161.132263 740217.25 163.147751 426266.8125 163.16011 49000.269531 170.108719 35818.617188 171.116501 871995.625 172.124512 45135.988281 173.13237 1089869.5 174.141083 35098.617188 175.147858 1524349.375 175.163177 62078.117188 177.163635 916546.625 177.17894 54054.503906 183.116119 46344.800781 183.50621 27788.763672 184.124542 63498.046875 185.132339 734051.0625 186.13942 31421.755859 187.148148 1045001.6875 188.127899 33892.1875 188.155609 274172.625 189.121185 38259.46875 189.13472 1813262.75 189.163239 1807299.625 197.132523 53475.753906 198.140305 70300.65625 199.147888 1377042.375 199.166595 50491.75 200.155945 153648.59375 200.670349 27685.117188 201.134705 701264.5625 201.163208 713327.3125 211.148422 50985.722656 213.147583 38510.199219 213.163422 2382591.5 213.193481 38130.054688 214.171234 458943.75 215.179611 72049.195312 222.588074 31100.058594 226.170868 84630.296875 227.179062 535537.5625 239.178253 49249.777344 241.194763 78313.921875 254.202621 100826.8125 269.166199 117109.90625 269.225952 15873333.0 269.273895 80644.335938 269.286163 111620.726562 332.498291 29404.734375 389.452393 29902.386719 418.966675 29640.150391 453.195404 27913.042969 457.353088 232003.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351773 PEPMASS=400.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Retinal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(C)C)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H41NO2/c1-19(2)18-24(25(28)29)27-17-15-21(4)11-8-10-20(3)13-14-23-22(5)12-9-16-26(23,6)7/h8,10-11,13-15,19,24,27H,9,12,16-18H2,1-7H3,(H,28,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=GMPUOQPEJGUABE-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351773 SCANS=8746 52.347801 1958.642212 55.055061 5421.452148 57.070621 2692.008301 58.729469 2383.827637 62.17104 2694.3396 65.039589 2581.93457 66.653717 2129.217285 67.05481 7712.103516 67.305946 3152.140381 69.067207 2615.807373 69.070633 35525.261719 79.054802 20302.164062 81.07048 128993.320312 81.075401 4669.652344 83.085983 12716.205078 88.039513 4112.906738 91.054497 12345.265625 93.064438 4103.62793 93.070343 159978.015625 95.049477 4883.149414 95.08596 192297.640625 95.092171 7147.605469 97.101448 4981.85791 103.054688 2870.304443 105.070282 48885.449219 107.085808 132762.28125 107.093231 5607.260254 109.064812 3458.295166 109.101501 71122.773438 111.117249 5611.200684 117.06971 4074.956299 119.085678 150405.890625 119.094292 6575.903809 121.101257 109283.757812 121.108047 2254.759277 121.110001 3880.592773 123.116859 40754.417969 129.069809 4828.220215 130.086655 4957.053711 131.085434 21313.685547 133.10112 82802.0 134.09613 11384.646484 135.116684 49243.613281 137.132355 30857.376953 139.111877 3533.67627 142.078125 2900.929932 143.08548 25649.125 144.063522 3258.195801 144.080612 4264.637207 144.102371 5772.238281 145.101089 90187.117188 147.116653 71712.492188 149.132706 26373.492188 156.092941 3807.318848 157.10112 93571.84375 158.108932 8484.054688 159.103134 3482.11792 159.116562 69771.40625 161.132248 50843.894531 163.147781 22883.457031 165.127609 5426.030273 171.116486 57235.804688 173.132355 66746.429688 174.090851 5550.303711 175.093826 4247.1875 175.14801 92257.585938 177.163635 50379.378906 177.325287 2809.393799 184.125488 5761.712891 185.132568 45095.605469 187.147919 68661.960938 188.155243 17703.796875 189.163544 107528.234375 189.180542 3013.658691 198.140686 6710.586426 199.133987 1638.572998 199.147888 93237.132812 199.166443 4329.434082 200.155548 12210.28418 201.163452 52160.5 204.192032 3048.381348 204.616104 2835.972412 208.096878 4436.776367 211.147247 6799.355469 213.163528 152406.859375 214.171448 23310.867188 226.169937 6673.054199 227.17868 29956.691406 239.180542 4431.639648 241.19371 7065.833496 254.201492 7040.851562 269.225952 917071.5625 269.286835 5829.879395 382.273773 7677.361328 400.240967 25588.871094 400.287354 9452.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016351774 PEPMASS=422.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Retinal (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(C)C)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H41NO2/c1-19(2)18-24(25(28)29)27-17-15-21(4)11-8-10-20(3)13-14-23-22(5)12-9-16-26(23,6)7/h8,10-11,13-15,19,24,27H,9,12,16-18H2,1-7H3,(H,28,29)/b11-8+,14-13+,20-10+,21-15+ INCHIAUX=GMPUOQPEJGUABE-LSGZNLPKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351774 SCANS=8747 53.039211 2364.091309 55.05481 6458.875 57.07029 3286.816895 67.050774 2615.238281 67.054916 22902.164062 69.070663 57360.421875 69.073952 3739.410156 70.065407 3916.302246 71.085907 3797.891113 77.038803 5018.993164 79.054848 38696.050781 81.070503 207416.09375 81.074921 7382.124512 83.086067 33800.375 85.064934 6793.018066 88.021896 3221.233887 91.054688 29768.269531 92.548973 3886.658447 92.554443 3459.428711 93.070389 288571.375 93.075859 8438.493164 95.049202 7448.090332 95.085999 342271.34375 95.091988 11538.245117 97.100937 13644.21582 98.059837 12396.918945 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4161.143066 147.116653 125694.195312 148.042725 27664.988281 149.095764 6320.351562 149.121048 3581.946533 149.132401 43459.695312 150.053604 4110.022949 150.091232 20729.953125 150.127457 3359.077637 151.110672 8266.977539 152.037689 3869.902344 152.069824 6714.075195 152.117447 7833.69873 154.046982 4909.590332 154.084625 4327.338379 156.092819 4924.486328 157.100998 133880.0 158.107925 12708.907227 159.116714 116499.585938 161.095718 5467.913574 161.13237 79005.414062 163.111374 9531.383789 163.147964 43171.015625 164.070404 37401.535156 165.073944 5208.672852 165.126846 14301.477539 166.086365 23359.128906 168.101349 5445.331055 170.108597 4989.169922 171.102539 5029.484863 171.116547 82734.640625 172.122894 4200.684082 173.117569 5669.195801 173.132401 115442.515625 175.094574 3461.18457 175.147995 148366.28125 177.163513 101189.492188 184.123367 6581.933105 185.132431 77143.390625 186.111481 5837.938477 186.140015 3952.273193 187.148056 106338.460938 188.15593 23801.392578 189.16362 143172.796875 191.142502 6945.887695 193.158142 6093.545898 197.132797 6866.896973 198.141052 4243.27002 199.147934 127415.890625 200.155472 12804.223633 201.163666 74343.335938 203.178909 13371.209961 205.159119 4291.500488 207.172089 3265.912354 211.147446 8957.000977 213.083069 4231.512695 213.163589 220749.140625 214.09137 4532.763672 214.140961 3203.0 214.171524 39949.757812 215.178619 12468.076172 219.138016 4354.97168 221.1539 3614.094238 225.162231 3699.412598 226.170532 11357.162109 227.179214 45650.425781 239.17894 12013.520508 241.194916 8433.523438 243.209351 9575.739258 254.202805 8586.929688 269.166107 8751.848633 269.226013 1204925.25 271.23877 8475.054688 283.207031 17417.851562 283.234009 3355.783447 285.220947 63383.871094 301.215393 9232.776367 372.289734 13589.396484 372.979156 3341.999512 390.307648 10226.245117 404.263031 19628.169922 404.318878 10252.865234 422.303986 121982.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016351775 PEPMASS=408.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C)CCS(=O)(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H37NO3S/c1-19(12-13-22-21(3)11-8-15-23(22,4)5)9-7-10-20(2)14-16-24(6)17-18-28(25,26)27/h7,9-10,12-14H,8,11,15-18H2,1-6H3,(H,25,26,27)/b10-7+,13-12+,19-9+,20-14+ INCHIAUX=VVPPKGFUMJBZSU-HOYVRWDVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:2381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351775 SCANS=8748 50.653198 2294.250732 56.578152 2016.009521 66.481209 2105.411133 81.07061 5339.47998 82.535141 2277.292725 90.976753 6855.867676 92.548622 2791.717285 92.553932 3474.758545 93.070107 4179.725586 95.085892 4736.508789 107.085892 5777.106934 109.028549 37238.300781 109.101387 4019.768799 119.085548 6998.419434 121.101196 4333.770996 123.116783 5706.197266 127.038811 12064.992188 133.100876 7308.689941 134.096054 7921.253906 139.038681 3226.154053 140.03743 37350.257812 145.101547 3492.175781 147.116425 7958.694824 149.132507 5641.581543 152.037796 19878.634766 157.100647 3144.785645 159.116577 8866.52832 169.049057 16253.402344 173.132217 8166.104492 175.147797 10247.657227 177.162933 4702.622559 187.147614 4125.378418 189.163437 6024.317871 199.148682 3640.003174 213.163559 9294.646484 220.933472 5330.830566 257.226501 7674.566406 269.196198 3752.579834 269.225739 103467.445312 390.314697 20951.908203 408.251617 30684.152344 408.324249 15902.676758 408.394012 3180.918945 END IONS BEGIN IONS TITLE=CCMSLIB00016351776 PEPMASS=408.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C)CCS(=O)(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H37NO3S/c1-19(12-13-22-21(3)11-8-15-23(22,4)5)9-7-10-20(2)14-16-24(6)17-18-28(25,26)27/h7,9-10,12-14H,8,11,15-18H2,1-6H3,(H,25,26,27)/b10-7+,13-12+,19-9+,20-14+ INCHIAUX=VVPPKGFUMJBZSU-HOYVRWDVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351776 SCANS=8749 55.055012 36117.40625 57.070511 12653.462891 58.065891 23573.464844 60.626068 9345.203125 65.594643 10457.483398 67.054916 47453.742188 69.070679 129440.507812 79.054733 76242.679688 81.07045 554590.0 81.075401 16805.867188 83.086037 62696.167969 90.636513 10085.194336 91.054703 49232.25 92.553307 53712.0 93.06427 17249.560547 93.07032 532254.1875 95.0494 15027.191406 95.085953 514338.75 95.092178 17627.396484 96.878708 11119.972656 97.10128 30055.767578 105.070152 391398.5625 107.085777 475829.5 107.093224 23536.839844 109.101418 413216.0 109.565536 10538.332031 111.116699 25018.087891 117.070122 32999.179688 119.085617 577443.3125 119.094391 18575.886719 121.101196 494455.09375 121.110153 15946.916992 122.027618 25012.8125 123.116852 581439.125 123.125931 22963.027344 129.069855 17997.089844 131.085587 150197.984375 132.093018 13607.797852 133.101074 1676085.75 135.11673 331081.59375 135.12709 18765.814453 137.132477 105582.273438 140.014801 28021.173828 140.037384 4288814.0 143.085251 144905.734375 144.093079 15649.314453 145.08905 14730.532227 145.100998 532721.625 147.116608 787880.5625 149.123062 9064.263672 149.13237 476109.75 149.144363 24709.267578 152.037384 1108205.375 157.100967 399594.15625 158.108643 32760.703125 159.103104 18245.232422 159.116592 644633.625 159.130188 12429.433594 161.132172 232920.203125 163.147751 130887.171875 170.109283 14610.111328 171.116547 288648.8125 172.124527 14607.759766 173.132263 782810.3125 175.147842 926117.5 175.170029 17312.462891 177.163513 161043.53125 183.115311 14138.037109 184.124435 12424.723633 185.132263 285691.75 187.147873 382806.8125 188.156021 63083.398438 189.163498 392862.6875 192.068588 31553.347656 198.140381 12683.902344 199.14798 400386.03125 200.155685 34042.519531 201.163528 201146.71875 207.851791 12072.928711 213.163406 794997.625 214.171509 77023.15625 215.179657 12605.979492 225.162949 22083.214844 226.171249 31034.771484 227.179001 159518.234375 239.181641 14430.415039 240.185883 18935.640625 241.194748 38068.210938 243.210861 35450.386719 253.321396 10486.890625 254.202942 19846.111328 255.433807 10397.12207 257.225769 172034.734375 264.160492 12172.075195 269.225891 3555224.0 269.284668 17218.361328 316.70343 11957.657227 320.95874 11365.12793 408.254944 116488.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016351777 PEPMASS=408.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C)CCS(=O)(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H37NO3S/c1-19(12-13-22-21(3)11-8-15-23(22,4)5)9-7-10-20(2)14-16-24(6)17-18-28(25,26)27/h7,9-10,12-14H,8,11,15-18H2,1-6H3,(H,25,26,27)/b10-7+,13-12+,19-9+,20-14+ INCHIAUX=VVPPKGFUMJBZSU-HOYVRWDVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351777 SCANS=8750 51.483429 24738.519531 53.03973 27892.09375 54.345379 21507.535156 55.05518 88910.804688 57.07069 47781.339844 60.52607 18545.410156 62.24456 23072.365234 63.331631 18351.478516 67.055023 218913.4375 67.305351 35633.453125 69.067047 48392.1875 69.07061 630441.9375 70.364616 24604.986328 71.086182 28209.355469 79.054893 313338.375 81.070488 2756130.5 83.060806 25347.888672 83.086143 326934.25 91.054527 270900.9375 92.548393 28875.113281 92.553497 52221.582031 93.070358 3391886.75 95.049522 63646.941406 95.085953 4178872.75 97.101547 126606.34375 105.070198 1009095.5 107.085823 2653995.75 109.064629 32973.621094 109.101448 1429875.125 111.11702 172316.515625 117.070137 71211.34375 119.085648 3383624.0 121.101257 2092026.125 122.09639 48951.917969 123.116882 969692.5 123.125923 51722.960938 128.062408 31604.328125 128.460846 21967.150391 129.070084 59378.828125 130.077774 25204.724609 131.08548 475397.9375 132.093536 31401.394531 133.101105 2758003.5 134.096329 259070.671875 135.116745 935742.0 135.127319 40996.5 137.122971 17220.425781 137.132355 807411.5 138.102539 33049.144531 140.03746 3236687.25 140.118164 546797.625 142.077942 76834.5625 143.085388 542872.625 144.09343 41480.128906 145.101044 1982643.0 147.116699 1639102.625 149.122253 15902.833008 149.13237 785741.0625 152.02803 42640.359375 152.037415 1898766.75 152.118195 101759.148438 156.092926 48178.269531 157.087769 52096.996094 157.101059 1731316.125 158.109009 152352.671875 159.116623 1965706.625 159.130219 54243.570312 161.132263 1069212.0 162.127106 35859.582031 163.147858 559232.0625 169.099396 27006.261719 170.10881 77969.6875 171.116592 1185220.625 172.123886 46444.417969 173.110397 30154.035156 173.132324 1720351.875 174.127258 29998.638672 174.139496 47178.863281 175.147934 2485114.5 177.163559 1070942.875 183.116776 52547.988281 184.124466 91051.46875 185.13237 967862.0 186.139633 29874.984375 187.147964 1573449.0 188.15625 256191.890625 189.163574 2295574.25 192.069229 80087.070312 197.132355 41256.4375 198.125931 53433.472656 198.142029 52806.863281 199.148071 1860777.25 200.156265 184643.5625 201.163528 1047987.0625 203.179932 48098.796875 203.651535 25989.607422 211.148087 36953.046875 213.163437 3244889.5 214.171341 622545.9375 215.178894 86832.804688 225.163345 48515.476562 226.171143 156829.84375 227.156219 40156.359375 227.178909 740995.875 239.179184 88478.046875 241.193924 134476.703125 243.210388 53201.222656 254.202988 164231.9375 257.225708 290029.0625 269.165894 141094.671875 269.177582 97988.695312 269.225952 20556974.0 269.273773 112353.523438 269.286072 157593.0625 310.254364 27600.558594 390.314789 449321.8125 408.262634 164681.828125 408.32605 203607.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351778 PEPMASS=430.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C)CCS(=O)(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H37NO3S/c1-19(12-13-22-21(3)11-8-15-23(22,4)5)9-7-10-20(2)14-16-24(6)17-18-28(25,26)27/h7,9-10,12-14H,8,11,15-18H2,1-6H3,(H,25,26,27)/b10-7+,13-12+,19-9+,20-14+ INCHIAUX=VVPPKGFUMJBZSU-HOYVRWDVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351778 SCANS=8751 53.019039 2497.358887 55.054981 5999.799805 57.0704 5066.41748 67.05471 14324.313477 69.070618 48134.152344 69.866997 2978.891113 72.524261 2589.351318 79.054893 22048.654297 80.946938 2990.479736 81.070473 170565.671875 82.073807 4383.858887 83.086319 16798.757812 86.015221 6574.28418 90.894119 2762.750488 90.977127 132085.921875 91.054703 16048.71582 92.553673 3156.25293 93.07032 215156.78125 93.076576 3623.322754 94.073387 3861.361572 95.049477 5010.186523 95.085938 280901.8125 95.091476 3319.814209 96.089027 10336.568359 97.101501 8006.694824 104.992622 15084.5 105.070137 67612.03125 107.0858 165908.390625 107.093208 7297.763184 108.088913 7668.48291 109.101357 88816.640625 110.104874 5147.376465 111.116768 11370.856445 117.070023 6236.827148 119.08564 219183.578125 119.094353 8058.61084 120.088577 7611.167969 121.101227 142386.5625 122.104317 6431.447266 123.116783 46701.625 124.086746 11024.768555 129.069427 4281.672363 131.085434 29414.15625 133.091187 5668.814941 133.101044 100994.523438 134.104294 4903.125977 135.116684 59966.875 137.13237 49816.535156 143.085342 40703.582031 144.079971 4275.190918 145.083771 3646.286377 145.101028 134687.015625 145.110611 2072.302246 145.112686 3050.031738 146.104828 5733.514648 147.116684 84649.945312 149.132401 33585.183594 156.093582 3930.567383 157.100998 117635.632812 158.106766 10651.703125 158.963913 152744.640625 159.116684 88968.125 160.120605 6070.134277 161.132263 53978.367188 162.019257 132299.859375 162.032883 6325.527832 163.147705 34367.417969 171.116486 69491.664062 172.120926 5215.527344 172.979385 29143.574219 173.132217 101690.65625 174.09082 10829.743164 174.1362 7039.857422 174.584702 3303.335205 175.094574 6987.635254 175.147781 138927.40625 176.151108 8378.149414 177.163513 67709.6875 178.167038 7100.697754 184.124084 5812.887695 185.132294 58889.050781 186.136612 4850.699707 187.147964 99279.289062 188.155151 18724.361328 188.888733 3378.544434 189.163498 142251.546875 190.166595 9257.160156 198.139816 5066.152344 199.147751 117351.984375 199.166321 5047.327148 200.15329 17591.910156 200.493134 3437.929688 201.163345 64777.726562 202.167328 4677.32959 211.149231 4547.144043 212.154922 4120.331543 213.163376 215786.3125 214.170349 48929.917969 215.177765 8309.798828 221.971466 4287.963867 226.171356 9445.707031 226.951141 172885.78125 227.178864 44820.03125 233.571777 3301.83374 236.003738 4733.933105 239.178482 4389.722656 240.966949 23119.5625 241.19281 5707.108398 254.202774 7628.553223 269.165924 7883.847168 269.225891 1230159.125 269.301025 6311.431641 270.229462 124051.859375 290.204956 3190.116211 294.013733 5224.428223 338.075531 3482.538086 430.237335 5774.404785 430.315186 11138.149414 430.439911 315117.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016351779 PEPMASS=430.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C)CCS(=O)(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H37NO3S/c1-19(12-13-22-21(3)11-8-15-23(22,4)5)9-7-10-20(2)14-16-24(6)17-18-28(25,26)27/h7,9-10,12-14H,8,11,15-18H2,1-6H3,(H,25,26,27)/b10-7+,13-12+,19-9+,20-14+ INCHIAUX=VVPPKGFUMJBZSU-HOYVRWDVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:4906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351779 SCANS=8752 52.77673 1935.272583 58.06591 2917.24292 69.07048 6998.697266 81.070427 17785.945312 92.548988 8881.686523 92.555344 5718.611328 93.070374 24547.650391 94.073273 2956.342285 95.085793 22614.953125 105.070183 38017.5 107.085716 16938.070312 109.101189 3799.353027 119.085617 17834.570312 121.101242 14350.455078 123.116966 4826.320312 133.101013 10130.395508 135.11676 5681.641602 137.132401 2872.012451 143.08548 6282.503906 144.080917 2661.646729 145.100922 11003.701172 147.116898 7813.027344 149.131836 3780.83667 157.100906 9793.611328 159.116837 8048.220703 161.132217 3845.987061 162.019165 5197.321777 171.116943 6001.900391 173.132797 6585.765137 174.091324 32194.548828 175.094528 23265.390625 175.147919 8168.500977 177.16391 3661.006592 184.127869 2513.949707 185.132385 4552.788086 187.147842 7926.581543 189.163284 8938.880859 199.148285 8056.448242 200.152466 3326.04248 201.163818 2819.009766 213.163071 14440.168945 268.299164 5763.555664 269.22641 40726.324219 269.302612 9425.761719 270.22934 8322.234375 276.268982 8241.84375 334.667938 2774.13623 371.164215 2726.425781 384.377777 4009.137695 392.014618 2535.877686 430.387146 8284.638672 430.440033 141710.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016351780 PEPMASS=425.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C)CCS(=O)(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H37NO3S/c1-19(12-13-22-21(3)11-8-15-23(22,4)5)9-7-10-20(2)14-16-24(6)17-18-28(25,26)27/h7,9-10,12-14H,8,11,15-18H2,1-6H3,(H,25,26,27)/b10-7+,13-12+,19-9+,20-14+ INCHIAUX=VVPPKGFUMJBZSU-HOYVRWDVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351780 SCANS=8753 51.920811 10251.938477 55.05497 38391.167969 57.07053 12676.365234 62.262241 9702.375 67.054878 55242.191406 67.305397 16305.972656 69.0672 11127.536133 69.070641 173178.140625 77.039238 15444.178711 79.051369 8214.658203 79.054878 89633.007812 81.070473 793781.0 81.074677 10884.335938 83.086189 93997.976562 91.05471 61764.632812 92.551613 65538.148438 93.064278 21487.078125 93.070351 904983.625 93.07518 10967.458008 93.076561 13616.394531 95.04937 13058.080078 95.085983 1212583.25 95.091301 20544.355469 97.101334 28745.410156 105.070137 315311.71875 107.085793 701687.875 109.06498 13716.052734 109.101509 406708.65625 111.117241 62114.859375 115.055344 10567.803711 117.070213 24434.410156 119.08567 910113.0625 119.092857 17532.097656 121.101273 660351.9375 121.108673 11401.438477 122.104347 13081.945312 123.116882 564012.125 124.087044 35367.988281 125.090042 17790.417969 129.069916 23397.136719 131.085312 143102.125 133.08609 14783.621094 133.101105 780424.75 133.10907 7244.174316 134.096115 27466.769531 134.729599 10050.560547 135.100708 19441.375 135.116669 375669.4375 137.132385 189728.875 140.026108 20339.335938 140.037445 852423.1875 140.048615 25294.443359 140.117935 19301.496094 143.08548 151955.609375 144.091812 11358.813477 145.101059 613235.0 145.109482 12919.383789 145.112717 19369.072266 147.116684 668135.5625 148.111664 30257.693359 149.132355 271264.09375 152.03746 363493.78125 156.093811 12787.952148 157.087555 18482.935547 157.101013 503183.625 158.108322 36851.816406 159.103287 18996.667969 159.116684 557575.625 161.132324 309127.3125 163.147827 181957.953125 170.108429 10764.052734 171.116608 360988.9375 172.123566 19273.529297 173.132278 491947.40625 174.091232 44155.566406 175.14798 646011.8125 177.163559 315353.28125 183.116379 14951.131836 184.124435 16071.074219 185.132233 262653.46875 186.139328 12350.835938 187.131073 19779.378906 187.14801 415513.1875 188.156097 106660.835938 189.163559 657811.6875 189.181 24965.771484 198.140488 22523.966797 199.147949 519321.4375 199.166901 20486.720703 200.155243 55210.066406 201.163589 306148.84375 211.147675 21218.25 213.163452 1004160.75 214.171432 158008.3125 215.177963 17730.517578 226.170807 34520.414062 227.179108 184680.734375 239.180237 24468.927734 241.194473 38495.535156 254.202927 40778.585938 257.2258 55696.421875 269.166107 61042.886719 269.177612 43671.472656 269.225983 7822010.5 269.273743 36467.375 269.286316 53631.390625 269.303467 21443.34375 270.230347 32431.101562 278.15387 59423.910156 285.219757 14161.876953 286.223389 33620.554688 379.294952 17028.625 407.313507 34065.789062 425.262848 12536.319336 425.328796 52809.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016351781 PEPMASS=425.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN(C)CCS(=O)(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H37NO3S/c1-19(12-13-22-21(3)11-8-15-23(22,4)5)9-7-10-20(2)14-16-24(6)17-18-28(25,26)27/h7,9-10,12-14H,8,11,15-18H2,1-6H3,(H,25,26,27)/b10-7+,13-12+,19-9+,20-14+ INCHIAUX=VVPPKGFUMJBZSU-HOYVRWDVSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:4915 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351781 SCANS=8754 50.095928 1675.448242 55.250919 2048.285645 60.089588 2053.315186 68.52298 2257.0271 76.402496 2405.29126 81.070297 4467.971191 92.551651 2957.542969 93.070168 6687.651855 94.83194 2126.331299 95.085854 6510.958984 105.069977 3235.841553 107.086037 6006.796875 109.101547 2929.915771 119.085548 7065.532227 121.101227 5603.527344 123.117462 2680.871094 133.101273 4179.444336 140.037033 3167.913574 142.644104 2779.878662 145.100128 3281.631348 157.101074 2855.599854 161.132858 3106.23999 171.115936 4206.976074 175.148346 4329.041504 199.147476 4031.744629 213.163361 6148.790527 248.559402 2426.700195 269.226166 33534.871094 271.718323 2480.039307 380.301666 2943.524902 END IONS BEGIN IONS TITLE=CCMSLIB00016351782 PEPMASS=488.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Retinal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C28H41NO6/c1-20(11-12-23-22(3)10-7-17-28(23,4)5)8-6-9-21(2)15-18-29-24(27(33)34)16-19-35-26(32)14-13-25(30)31/h6,8-9,11-12,15,24,29H,7,10,13-14,16-19H2,1-5H3,(H,30,31)(H,33,34)/b9-6+,12-11+,20-8+,21-15+/t24-/m0/s1 INCHIAUX=PMEUDVJLCFTXHG-ZYTLBDELSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351782 SCANS=8755 51.318371 2702.409912 51.608639 2290.700195 52.865261 2149.781494 54.697472 2309.013916 55.05505 5336.622559 67.055107 3822.201416 69.070473 11339.720703 70.965668 2569.854248 73.620827 2697.010986 79.054741 4494.07959 81.07048 29704.929688 83.085983 4368.949707 85.065163 3430.592773 85.289574 2297.546143 87.573921 2686.978027 91.054688 5462.537598 92.552818 3818.451416 93.070389 45354.953125 95.049309 4305.346191 95.085983 54812.382812 97.101357 3586.955078 105.045662 2779.967773 105.070198 308195.34375 105.077843 3277.522949 106.073387 5651.606934 107.085838 37217.054688 109.065079 19279.824219 109.101471 27672.625 119.085739 45775.796875 121.101334 30962.167969 122.096497 469342.96875 123.099953 5329.218262 123.116364 13558.34668 124.086906 3457.498535 131.085464 6889.485352 133.10112 25953.730469 135.080109 9370.022461 135.116791 10744.623047 137.096054 7285.614746 137.132614 8848.735352 139.076294 4010.822021 143.085541 7486.908203 145.100952 28884.722656 147.116257 20608.939453 149.132599 5520.733887 152.037582 7789.45752 154.03331 6590.007812 157.10112 18735.916016 159.116882 16743.070312 161.095169 4083.568604 161.13208 10901.258789 163.147919 6827.803711 165.126724 20226.558594 169.121689 3675.665527 171.116104 16878.675781 173.132401 19022.945312 175.147583 24495.90625 177.163788 15061.817383 180.1147 3330.370361 185.132156 13869.776367 187.147858 22134.513672 188.155853 4483.165039 189.163284 28615.248047 191.143494 11504.920898 192.580032 3124.097412 199.147919 23109.695312 200.155899 3984.449463 201.16391 12235.949219 205.158218 3779.95874 207.138 9612.161133 211.757156 2747.900635 213.16333 43168.722656 214.171112 4314.118652 227.178146 4682.322754 247.169464 6266.754883 269.182526 3871.225342 269.196136 4878.966797 269.225952 188601.234375 285.221832 4041.956787 317.213837 6277.128906 349.236206 35196.394531 367.158844 9758.552734 370.514252 3156.273193 488.301758 14034.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016351783 PEPMASS=390.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Retinal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccccc2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39N/c1-23(16-17-27-25(3)13-10-20-28(27,4)5)11-9-12-24(2)18-21-29-22-19-26-14-7-6-8-15-26/h6-9,11-12,14-18,29H,10,13,19-22H2,1-5H3/b12-9+,17-16+,23-11+,24-18+ INCHIAUX=DNJVDJGJGQRLCO-FKUTVKFTSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351783 SCANS=8756 53.03941 51579.730469 55.055092 125472.210938 57.070789 38312.421875 58.786442 29427.486328 67.055008 338191.90625 67.305817 53657.550781 69.067062 58034.035156 69.07061 758185.125 79.054817 447895.84375 81.07048 2889186.0 83.086021 299924.75 87.605614 28218.548828 91.054733 313200.03125 92.551392 57216.660156 93.070374 3625041.75 95.049583 112975.789062 95.085983 4365437.5 97.101532 83338.515625 105.06308 48738.984375 105.070183 1070117.375 107.085808 2595385.75 109.065071 54286.980469 109.101463 1460243.0 111.116943 183306.28125 117.069962 91160.132812 119.085663 3133343.5 120.081131 69175.101562 121.101303 2268718.25 122.096413 91859.265625 123.116882 697001.5625 128.061768 33762.902344 129.069962 67197.601562 130.077499 42064.90625 131.085556 503195.59375 132.093384 31280.025391 133.101181 1579277.25 134.096436 591165.875 135.116776 987106.9375 135.12709 53226.160156 137.132309 475524.8125 141.069321 41219.496094 142.077759 49027.621094 143.085495 694764.125 144.093185 55806.253906 145.089005 44506.539062 145.101044 1930693.75 145.11293 51138.6875 147.116684 1388553.375 149.132309 422234.3125 155.05722 30372.326172 155.085617 46917.5625 156.093353 52668.75 157.08194 41526.363281 157.101105 1853113.25 158.108551 186064.359375 159.103256 51257.371094 159.116653 1569843.375 160.124802 47772.992188 161.132263 971258.0 163.148026 430307.65625 169.101395 48619.792969 170.1082 64141.585938 171.105057 22507.880859 171.116547 1232662.75 171.13118 50869.546875 172.124054 66420.40625 173.117432 68932.703125 173.132385 1386313.75 175.147903 2051419.125 177.163635 1270008.875 181.365005 32257.888672 183.116226 44655.515625 184.124023 60564.753906 185.115692 45508.160156 185.132278 992441.3125 186.140533 44302.679688 187.148026 1446059.75 188.155853 403318.09375 189.16362 1916205.625 197.132507 68784.484375 198.140121 100963.40625 199.147934 2063066.125 200.156677 221452.046875 201.144806 44343.710938 201.163559 1037876.8125 203.179474 80079.515625 211.147659 113826.359375 213.163483 3361219.5 214.171219 691125.9375 215.179779 48344.765625 226.171249 138044.109375 227.178986 601708.1875 239.179504 76146.554688 240.186523 39607.734375 241.194519 117220.71875 243.210052 31457.542969 254.202271 178181.109375 269.166046 118040.007812 269.225952 17155882.0 316.273346 39915.613281 390.313324 306129.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351784 PEPMASS=390.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Retinal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccccc2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39N/c1-23(16-17-27-25(3)13-10-20-28(27,4)5)11-9-12-24(2)18-21-29-22-19-26-14-7-6-8-15-26/h6-9,11-12,14-18,29H,10,13,19-22H2,1-5H3/b12-9+,17-16+,23-11+,24-18+ INCHIAUX=DNJVDJGJGQRLCO-FKUTVKFTSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351784 SCANS=8757 55.055019 3554.403564 55.402359 1962.571045 57.22266 2212.582031 58.585339 2058.305908 60.118641 1914.043091 67.054901 6203.177246 69.070557 14029.369141 71.982803 70112.875 75.397888 2380.543701 79.054604 8128.091797 81.066048 4168.944824 81.070473 58578.171875 83.085991 5875.231934 85.018784 8786.327148 86.015388 26355.529297 91.054367 5829.619629 92.553391 3631.115967 93.070343 71438.445312 95.049606 2573.197021 95.08596 89223.25 104.991928 2854.741455 105.070168 29984.072266 107.078941 3951.965088 107.085793 53669.960938 109.101387 31402.169922 111.116768 2826.67334 119.085716 64839.164062 121.065239 16829.035156 121.101143 43260.203125 122.096283 3623.084717 123.116837 17712.720703 123.124359 3094.36084 124.087067 3395.64502 131.085297 14894.357422 133.101044 36226.757812 134.096344 26902.371094 135.116791 21566.320312 137.059341 4049.005859 137.13237 12843.381836 143.023697 12843.208984 143.085114 15323.59082 144.020126 42992.042969 145.101044 40339.484375 147.116898 29702.234375 148.034317 100797.625 149.132248 11078.535156 157.100906 42689.613281 158.108841 4111.495117 159.116608 31746.009766 161.132263 15612.378906 162.013657 5004.985352 163.147919 10415.060547 166.209259 2947.378662 171.11676 23133.25 173.132095 31891.460938 175.147903 44126.035156 177.163727 24620.228516 185.132202 24022.611328 187.147964 31267.654297 188.155685 7647.540039 189.163452 39531.152344 198.139771 3177.919678 199.147873 39076.738281 200.156296 6987.233398 201.163605 20054.488281 206.0392 8777.43457 213.163422 68387.140625 214.171295 14743.975586 227.178833 12019.982422 269.225891 358333.1875 269.255951 4559.098145 270.31485 6411.469238 293.197144 23227.113281 309.372467 3151.004395 358.386719 2679.233398 390.197052 4467.698242 390.238373 11301.658203 390.328796 10415.517578 390.374512 17164.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016351785 PEPMASS=390.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Retinal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccccc2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39N/c1-23(16-17-27-25(3)13-10-20-28(27,4)5)11-9-12-24(2)18-21-29-22-19-26-14-7-6-8-15-26/h6-9,11-12,14-18,29H,10,13,19-22H2,1-5H3/b12-9+,17-16+,23-11+,24-18+ INCHIAUX=DNJVDJGJGQRLCO-FKUTVKFTSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:2275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351785 SCANS=8758 57.19286 1945.596802 57.828678 2061.927979 63.912449 1848.259888 68.963219 1782.492065 71.503677 1960.362793 79.195824 2224.881836 81.070267 5755.974121 92.548363 4797.095703 92.553886 4941.889648 93.070107 4149.464844 95.085922 10580.220703 101.403862 2123.765137 105.070389 2891.155518 107.085968 3027.644043 109.101852 2669.500732 119.085762 4606.763672 121.101128 3491.489502 132.364502 2278.322021 133.100815 3639.945068 134.096115 8022.101562 137.132675 2654.768555 159.116516 4694.26709 161.132797 2697.8396 164.855713 2533.235352 173.133072 2573.10498 175.147568 4420.00293 177.164169 3258.140137 187.147949 4958.723633 189.162399 5495.318848 191.977432 6673.065918 199.147476 4021.125 213.163132 7697.973633 246.253769 2550.624512 253.947403 14162.608398 269.196655 2913.937256 269.226044 95160.0 269.248047 1711.849609 271.957855 4777.234375 281.46759 2538.869385 321.934723 8810.560547 331.4776 2395.560303 390.232788 2694.332275 390.335083 15415.743164 390.37616 20942.023438 403.741699 2509.478027 END IONS BEGIN IONS TITLE=CCMSLIB00016351786 PEPMASS=445.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]c3ccc(O)cc23)C(C)(C)CCC1 INCHI=InChI=1S/C30H40N2O/c1-22(11-13-28-24(3)10-7-17-30(28,4)5)8-6-9-23(2)15-18-31-19-16-25-21-32-29-14-12-26(33)20-27(25)29/h6,8-9,11-15,20-21,31-33H,7,10,16-19H2,1-5H3/b9-6+,13-11+,22-8+,23-15+ INCHIAUX=BRKLACWHZNDLRM-VWKGAWBFSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351786 SCANS=8759 51.152809 2087.127441 55.054989 3454.810547 55.140869 2370.797852 59.054871 2762.201904 67.054749 8482.427734 68.056641 2477.31665 69.07061 19144.771484 73.004807 2706.9104 76.492073 2375.405273 79.054893 12868.847656 81.070427 84578.757812 83.08596 9135.673828 85.201622 2769.403809 88.039223 2685.095703 91.054604 6815.806152 91.663109 2546.504395 92.552658 8488.525391 93.064278 3736.964844 93.070297 107309.046875 95.049637 4653.897949 95.085922 114007.273438 105.070236 28555.460938 107.079063 5595.033203 107.08577 82404.046875 109.064613 3881.111572 109.101387 35491.25 111.116898 7312.108398 119.085602 89973.84375 121.101196 78427.734375 121.108803 2190.793457 123.116707 18299.902344 129.069885 3302.039795 131.08522 16044.546875 133.100967 53639.082031 134.096207 5256.009766 135.116745 30579.371094 137.132187 14524.421875 143.085373 14588.25293 144.080597 23424.439453 145.100891 64410.296875 147.116562 43312.792969 149.132446 18890.681641 156.86908 2694.465576 157.100739 57229.0625 158.108948 6914.192871 159.116547 50894.878906 160.075424 20587.640625 161.132004 28022.0625 163.147568 13499.725586 171.091888 4137.093262 171.116425 32647.673828 173.132095 40892.375 174.09111 6195.758789 175.086258 6443.731934 175.147766 53001.742188 177.101944 3517.406494 177.163422 30944.480469 185.106354 4056.364746 185.132263 27929.859375 187.147964 43987.589844 188.15538 11962.885742 189.101242 3611.706055 189.147186 5369.879883 189.163528 57964.902344 199.128693 4160.772461 199.147583 55899.84375 200.105804 4199.721191 200.156006 8175.405273 201.163651 38841.992188 213.143875 5356.689941 213.163376 87366.140625 214.169922 20543.355469 215.178665 3735.789062 227.178284 18085.339844 229.132294 9166.337891 234.723022 2979.874268 239.177734 4149.625488 241.194839 4008.422119 254.201599 4771.276367 269.2258 450322.34375 285.221161 24213.554688 318.71225 2864.203125 345.098877 3155.412598 427.306183 5533.529297 445.322876 21253.714844 456.388336 2949.985596 END IONS BEGIN IONS TITLE=CCMSLIB00016351787 PEPMASS=445.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]c3ccc(O)cc23)C(C)(C)CCC1 INCHI=InChI=1S/C30H40N2O/c1-22(11-13-28-24(3)10-7-17-30(28,4)5)8-6-9-23(2)15-18-31-19-16-25-21-32-29-14-12-26(33)20-27(25)29/h6,8-9,11-15,20-21,31-33H,7,10,16-19H2,1-5H3/b9-6+,13-11+,22-8+,23-15+ INCHIAUX=BRKLACWHZNDLRM-VWKGAWBFSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351787 SCANS=8760 55.055031 7219.528809 57.070641 5934.873535 61.317848 2773.031738 66.849243 2933.967529 67.054932 18650.867188 69.070648 38573.683594 75.537888 2751.218262 77.039589 3523.373535 79.054787 17145.830078 81.07048 173530.453125 83.086037 22148.203125 91.054657 19533.109375 92.54776 3040.015869 92.553017 6196.756348 93.070351 251124.859375 93.075432 2780.747559 93.076599 5063.222168 95.060562 4507.969238 95.085938 287642.0625 95.091202 3920.908447 97.101486 7745.088379 105.070152 75694.265625 107.0858 177770.40625 107.093201 7610.004883 109.094292 4235.900879 109.101463 85855.703125 111.116913 14024.893555 112.086746 5124.595215 119.085663 185576.78125 119.094383 6892.609375 121.101227 210474.359375 121.110237 6921.088867 122.477257 2809.064941 123.116867 45204.5 124.086899 31841.861328 125.090698 4826.180176 129.069504 5982.113281 131.085403 31760.935547 133.101105 113451.226562 134.096436 36440.1875 135.116714 67490.335938 137.095978 3446.231201 137.132187 37595.203125 140.309769 3849.490723 142.077438 3711.89502 143.085281 43716.441406 144.080811 44310.277344 144.092377 5655.447754 145.089417 3288.529541 145.101028 134343.265625 145.112885 3902.213379 147.105209 5928.101074 147.116669 99245.367188 148.111465 5955.943359 149.132538 29388.25 151.111557 3669.556885 156.09256 4737.066406 157.087982 5046.317871 157.101059 124864.15625 157.111984 2798.506836 158.109024 10493.269531 159.116653 102356.203125 160.075638 27787.845703 161.132294 78154.210938 163.147873 30949.208984 165.127716 5875.063477 166.131027 4311.402344 169.100784 4745.720215 170.09581 3545.649414 170.109024 3820.732422 171.091446 10371.751953 171.116501 81118.773438 172.124481 6864.944336 173.108109 6756.677246 173.132248 94596.164062 174.090652 7329.878906 175.147903 128988.015625 177.121445 3624.969238 177.163696 68272.71875 184.125198 6912.82373 185.10733 5284.005859 185.132339 61561.515625 187.148071 92792.101562 188.156372 21852.009766 189.101669 8007.28418 189.163528 136150.90625 189.180908 5222.489746 191.161865 3335.319092 198.139572 4107.293457 199.147858 120907.070312 200.155487 18615.09375 201.163696 67110.375 203.178192 3629.449951 211.14682 7297.036621 213.163437 209437.484375 214.171585 39809.34375 215.143753 5223.312988 226.171844 6537.100098 227.179276 43170.585938 229.133377 5205.655762 237.1371 5713.241699 239.178467 8934.603516 241.192749 8099.210449 254.202499 13767.03418 255.147507 3627.429688 269.165955 8966.480469 269.225952 1241815.25 285.220795 88366.625 289.210236 3913.828369 372.657227 3459.303955 381.306549 10206.396484 413.334534 13970.381836 427.309967 17554.433594 428.295319 5403.166504 445.326782 44736.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016351788 PEPMASS=429.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]c3ccccc23)C(C)(C)CCC1 INCHI=InChI=1S/C30H40N2/c1-23(15-16-28-25(3)12-9-19-30(28,4)5)10-8-11-24(2)17-20-31-21-18-26-22-32-29-14-7-6-13-27(26)29/h6-8,10-11,13-17,22,31-32H,9,12,18-21H2,1-5H3/b11-8+,16-15+,23-10+,24-17+ INCHIAUX=LIGBCOUFPOGQKQ-QFZLDLJCSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351788 SCANS=8761 52.080841 3345.12207 55.054859 8604.926758 67.055031 25983.152344 69.067192 5175.95752 69.07061 62310.257812 79.054779 35363.335938 81.070442 233074.890625 81.075417 6633.0 83.086143 27294.511719 89.967552 3238.544678 91.054543 23042.519531 92.54908 5851.510742 92.554077 5026.746094 92.669441 3387.605713 93.064247 8823.732422 93.070297 303623.40625 93.075317 3135.89624 93.076622 5152.183105 95.049713 9011.464844 95.08593 354646.0625 95.091179 5559.961914 97.101288 11383.893555 98.060158 4823.12793 105.070122 71174.445312 107.085747 226185.078125 107.091003 2775.298828 107.093292 6349.883301 109.064667 3669.594482 109.094162 7733.570801 109.101357 108302.585938 111.116814 17259.037109 114.055603 4626.460449 116.071121 4464.766602 117.069931 6694.04248 119.085587 245117.53125 119.094337 8098.325684 121.101196 188534.546875 123.116898 64367.910156 129.069763 7556.276367 131.085434 47695.4375 133.100983 143475.25 135.116699 77120.742188 137.132126 44232.667969 142.077713 7494.815918 143.085419 53989.527344 144.080887 38936.824219 144.091766 5341.842285 145.100998 181353.453125 145.109695 3218.889648 146.104538 6290.418457 147.10527 6189.14502 147.116653 110334.171875 149.132416 46208.695312 154.033127 6515.335449 157.08786 6699.017578 157.101028 155741.515625 158.108658 9815.28418 159.091263 4937.229492 159.116562 138766.015625 161.132263 89706.578125 163.147812 40699.429688 170.10788 7048.055664 171.116501 92733.429688 172.122971 5772.873535 173.10759 9227.302734 173.132217 110718.046875 174.090958 20900.060547 175.147842 183913.890625 176.153259 5278.319336 177.163666 90560.710938 183.116577 8766.040039 184.124115 5186.50293 185.132202 74633.445312 187.14801 115089.398438 188.155991 31592.070312 189.163437 166382.046875 197.13147 6232.913086 198.139252 8576.818359 199.147858 152135.328125 200.155563 19242.177734 201.163452 86605.875 211.147659 12154.926758 213.163391 268457.15625 214.17128 52235.980469 215.178345 7495.876953 226.171432 13316.599609 227.179031 51624.550781 239.179932 9819.145508 241.194366 13095.117188 254.202255 19017.46875 268.213257 5905.918457 268.298065 20396.25 269.22583 1481071.625 270.22879 3993.105469 292.175049 4602.67627 320.414795 4670.359375 321.816681 3961.479492 323.636566 5269.297363 396.111603 4436.842773 398.90448 4624.080566 412.27887 14187.439453 429.200775 13109.954102 429.270996 17800.810547 429.328125 20610.283203 END IONS BEGIN IONS TITLE=CCMSLIB00016351789 PEPMASS=429.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2c[nH]c3ccccc23)C(C)(C)CCC1 INCHI=InChI=1S/C30H40N2/c1-23(15-16-28-25(3)12-9-19-30(28,4)5)10-8-11-24(2)17-20-31-21-18-26-22-32-29-14-7-6-13-27(26)29/h6-8,10-11,13-17,22,31-32H,9,12,18-21H2,1-5H3/b11-8+,16-15+,23-10+,24-17+ INCHIAUX=LIGBCOUFPOGQKQ-QFZLDLJCSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351789 SCANS=8762 53.039688 4353.962891 53.9231 2762.349365 55.055141 14679.241211 57.070751 7540.829102 63.881161 3412.640625 67.054947 27946.654297 67.305702 4305.367188 69.066673 3231.266113 69.070633 102374.875 75.828903 2904.806152 77.039513 4767.683105 77.172867 2998.390137 79.054817 56596.933594 81.070488 387736.53125 83.08609 42438.433594 85.029152 3171.390137 91.054787 38426.5 92.552597 8586.087891 93.070358 484873.28125 95.049606 16726.160156 95.085968 563470.9375 97.101646 19314.201172 105.070198 117269.664062 107.085823 345273.8125 109.064857 8350.045898 109.101471 177986.5 111.117088 30282.201172 115.054802 3592.103027 117.070099 12376.168945 119.08567 443327.03125 121.092163 4579.603516 121.101303 301522.75 123.080276 5653.663574 123.116867 112951.617188 124.12014 4122.523926 128.06192 6183.59082 129.069946 12184.015625 130.077545 3872.052246 131.085449 66136.75 133.101105 216884.078125 134.09613 4711.731445 135.106049 4165.891113 135.116714 139182.421875 135.127151 5112.501465 137.095932 3420.913086 137.132263 87950.8125 142.077682 4873.477539 142.176697 3292.403076 143.085419 86872.328125 144.080658 66541.554688 144.091995 8101.310059 145.089325 6329.429688 145.101044 262131.953125 145.113007 4826.035645 146.108276 4124.890625 147.116608 182354.078125 149.132401 71846.5625 151.110764 3744.775879 151.147919 5011.71582 155.085693 5372.240723 156.093277 12086.988281 157.087601 6412.096191 157.101059 229531.609375 158.108597 26194.84375 159.091003 5730.950195 159.103012 5653.768066 159.116684 212450.59375 159.130173 6013.594727 160.124542 6593.719727 161.106934 10583.9375 161.132278 138201.296875 161.14621 4615.444824 163.111969 5580.257812 163.147995 58778.265625 169.100815 4560.573242 170.108521 10325.081055 171.116562 155418.671875 172.123428 8494.575195 173.107376 14266.933594 173.132355 194092.546875 174.090973 12385.512695 175.147949 285110.1875 176.141953 7667.294434 177.163651 143268.6875 183.116898 9675.749023 184.125305 8542.643555 185.132355 133503.609375 187.14798 183540.453125 188.155884 46100.132812 189.163574 256377.6875 197.132523 9419.547852 198.140259 9710.254883 199.147903 237756.125 199.166687 8617.527344 200.155533 30119.160156 201.163528 122210.09375 205.159714 4561.668457 211.14801 12367.94043 213.163437 408867.65625 214.171265 75611.296875 215.179825 8430.631836 219.136276 4312.862305 225.163544 6978.62793 226.170792 12373.171875 227.156677 4577.523438 227.179077 84338.367188 239.179001 11891.612305 240.187485 4215.31543 241.195511 16433.072266 243.145004 3431.957031 254.20311 18042.130859 268.299622 14076.524414 269.148987 5170.810059 269.165924 13512.959961 269.17746 8470.095703 269.225983 2105533.75 270.229919 4558.534668 280.206085 5931.959961 429.273132 6759.614258 429.328888 32118.951172 429.381226 6989.97998 437.361359 4519.094727 END IONS BEGIN IONS TITLE=CCMSLIB00016351790 PEPMASS=406.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccc(O)cc2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39NO/c1-22(11-16-27-24(3)10-7-19-28(27,4)5)8-6-9-23(2)17-20-29-21-18-25-12-14-26(30)15-13-25/h6,8-9,11-17,29-30H,7,10,18-21H2,1-5H3/b9-6+,16-11+,22-8+,23-17+ INCHIAUX=KHWOAJXIZXNVDN-MDZUNYFKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351790 SCANS=8763 52.515949 1964.378784 53.184139 2092.154297 53.20694 2297.976562 67.829651 2088.82251 69.070457 2517.708496 72.762604 2063.978027 81.070297 9895.295898 91.055161 2272.455811 92.549156 5216.242188 92.554314 3512.582031 93.070328 20897.783203 95.061127 3690.323486 95.085876 23013.521484 105.070183 24112.845703 107.085876 10053.490234 109.101257 9455.5 119.085678 17453.296875 121.101219 28421.908203 123.116737 8862.62793 124.086723 3201.815674 133.101135 36398.078125 134.096237 45401.339844 135.116745 6202.037109 138.102112 6934.202637 138.112885 2848.887939 140.037537 24453.1875 143.084778 2555.433594 145.101395 12307.611328 147.116882 14814.397461 151.111862 3800.223145 152.037125 11396.242188 157.100616 7775.475098 159.116547 10909.007812 161.131424 6297.712402 169.10202 2726.190918 171.117157 5989.011719 173.132294 10970.398438 175.147842 8620.754883 178.053131 2382.525879 185.132294 8628.242188 187.147232 7122.037598 189.163651 8102.94873 192.068466 2903.123535 197.132202 6058.982422 198.127777 3854.288086 199.148514 5091.219727 203.179367 3687.344482 211.14798 8476.060547 213.1633 6848.63623 218.084534 3897.74292 241.194626 2937.135742 267.210358 18769.033203 269.226227 45533.523438 285.221588 26010.578125 388.298645 9921.158203 405.397949 2528.71167 406.239044 16407.744141 406.312988 35965.839844 420.177521 2831.952393 END IONS BEGIN IONS TITLE=CCMSLIB00016351791 PEPMASS=406.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccc(O)cc2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39NO/c1-22(11-16-27-24(3)10-7-19-28(27,4)5)8-6-9-23(2)17-20-29-21-18-25-12-14-26(30)15-13-25/h6,8-9,11-17,29-30H,7,10,18-21H2,1-5H3/b9-6+,16-11+,22-8+,23-17+ INCHIAUX=KHWOAJXIZXNVDN-MDZUNYFKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351791 SCANS=8764 50.95903 1967.961182 52.179111 2614.522461 55.054749 2318.319092 61.133099 2196.127441 67.054787 5275.69043 69.070557 15782.330078 76.434189 2393.039551 79.054703 8516.394531 81.066177 3556.949219 81.070511 48503.769531 83.086098 7287.269531 86.98951 2790.177002 91.054482 6951.923828 92.549721 5392.743652 92.554733 2860.894775 93.070396 77086.859375 95.049507 3090.998047 95.085907 85848.84375 95.092102 3603.890381 98.060432 5955.835938 105.070213 33357.808594 107.078957 3991.508789 107.085777 53787.726562 109.101517 32411.320312 109.953987 2710.20459 111.116707 3895.02417 116.070763 30844.173828 117.069946 4654.499023 119.08567 62162.300781 119.093903 1560.695801 121.064758 8839.202148 121.093063 4464.762695 121.101288 60948.792969 123.116707 18682.21875 131.085388 12143.862305 133.101013 55771.054688 134.09639 47147.179688 135.116562 18207.632812 137.132187 9917.550781 138.09166 4227.203613 138.102432 3567.104004 139.112396 2940.582764 140.037308 15754.641602 141.481247 2535.186523 143.084854 14269.018555 145.090454 4735.902832 145.100967 42849.394531 147.116638 36285.898438 149.132278 8112.011719 150.09111 13499.109375 151.111862 3825.408203 152.037979 6280.536133 157.100937 37399.390625 158.10849 2930.978516 159.116623 34027.839844 161.132217 21548.34375 163.147995 11898.52832 168.101547 3102.661865 169.100845 3537.255371 171.116821 22770.941406 173.131912 25591.208984 174.090973 3523.399658 175.095337 2653.330811 175.14801 39897.109375 177.163696 20814.664062 185.131989 17176.363281 187.148071 26236.427734 188.155853 8079.085449 189.163773 37185.1875 192.068008 7537.358398 197.133057 4309.76416 198.126999 3105.179688 199.132629 4026.451416 199.147964 30132.693359 200.15564 3012.322998 201.16333 19783.296875 203.179794 4354.268066 211.148376 5250.737793 213.163559 64542.722656 214.170563 14027.317383 218.086456 3033.705566 227.17952 12213.907227 241.194366 5164.691406 267.210388 11224.842773 269.225891 317381.65625 269.255798 5369.045898 285.220703 19460.925781 287.985443 2653.755371 333.699493 2702.0625 358.046783 2903.496338 370.271149 3565.386475 374.303375 8363.017578 388.293518 12063.02832 406.236328 20410.132812 406.309357 34514.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016351792 PEPMASS=406.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCc2ccc(O)cc2)C(C)(C)CCC1 INCHI=InChI=1S/C28H39NO/c1-22(11-16-27-24(3)10-7-19-28(27,4)5)8-6-9-23(2)17-20-29-21-18-25-12-14-26(30)15-13-25/h6,8-9,11-17,29-30H,7,10,18-21H2,1-5H3/b9-6+,16-11+,22-8+,23-17+ INCHIAUX=KHWOAJXIZXNVDN-MDZUNYFKSA-N PUBMED=Retinal_Amine_batch2_P2_C3.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351792 SCANS=8765 52.609539 2315.089844 55.055161 3820.746826 58.922359 2759.179932 67.055099 7070.401855 68.449387 2735.150879 69.070679 8908.628906 69.718323 2322.603271 71.333679 2321.516113 72.434441 3011.12793 74.149002 2388.805176 77.039467 2545.395264 79.054848 14792.961914 81.070427 28384.251953 83.04995 3417.073975 83.08622 8552.463867 87.012001 2820.57666 91.054779 16778.482422 92.549561 11151.376953 93.070374 276053.65625 93.076408 6625.97168 94.228561 2728.586426 94.733971 3016.818604 95.049751 7109.311035 95.085999 38750.207031 97.065117 4797.32666 97.101463 2839.550781 105.070198 217986.875 106.065781 7232.57959 107.085739 26885.800781 107.882439 2994.537109 108.080849 4859.889648 109.065086 18652.460938 109.101463 27904.742188 111.080994 4450.055176 111.117058 7094.117188 113.096451 8419.676758 117.070152 11735.072266 119.085678 59519.632812 120.08091 12090.261719 121.065239 3459.773193 121.08297 4313.586914 121.094719 9094.793945 121.101288 459484.375 122.096336 20144.0625 123.081001 15499.84082 123.116859 33160.996094 127.111267 3077.234131 130.065353 6057.42627 131.08548 11726.006836 133.101028 46206.433594 134.096359 539829.8125 135.080383 10645.30957 135.116608 14579.736328 137.095917 7987.880371 137.132492 6710.160156 139.111572 12997.402344 143.085388 11335.417969 145.101059 51513.148438 146.096329 3360.624512 147.116653 47322.523438 149.096237 8585.760742 149.132645 12354.707031 151.11145 40379.417969 155.085129 4162.975098 157.101151 21916.548828 159.11673 29781.230469 161.095779 5466.875977 161.132401 37197.378906 163.111603 7307.328613 163.147949 8223.869141 165.127121 9937.413086 169.101273 5210.625488 171.116592 28373.019531 173.11882 5624.115723 173.132156 29419.933594 174.091324 4920.902832 174.127472 9956.674805 175.095535 4704.25 175.147995 25365.871094 177.163757 11003.982422 182.108643 3161.697998 183.116928 6119.917969 185.132462 18141.556641 186.128464 6617.224609 187.13382 4250.605957 187.147964 18398.464844 189.127167 6732.622559 189.163437 26097.970703 191.143372 14867.742188 193.158676 9480.249023 197.132523 9439.730469 198.127747 40084.5625 199.133499 6647.523438 199.150177 13379.708984 200.1436 12412.288086 201.163605 13622.999023 203.179428 21542.341797 205.158188 7041.673828 211.148376 11865.443359 212.143082 6792.598145 213.163513 6595.395996 215.143051 9370.696289 215.178391 5831.245117 217.15799 7008.888672 225.163773 5366.492188 226.243439 3137.254639 227.179016 7479.787109 229.157974 8497.595703 238.158356 6058.968262 240.174347 7041.450195 241.194626 9305.234375 250.158249 3212.58667 252.174103 6591.745605 255.209869 10416.647461 257.225616 5992.721191 266.189514 6697.909668 267.209656 15502.841797 269.227722 9924.256836 285.220856 629918.5 294.22113 3583.384277 296.237579 6423.073242 308.237366 8595.691406 326.246338 8008.635742 374.300171 12862.120117 388.25174 5476.542969 388.298828 64854.28125 406.228607 3934.360352 406.309082 191990.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016351793 PEPMASS=294.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C14H32NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-19(16,17)18/h15H,2-14H2,1H3,(H2,16,17,18) INCHIAUX=LFRMUBFUWSRTCZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351793 SCANS=8766 54.400391 2170.47998 57.070751 7219.397461 58.065861 2683.611328 65.852417 2489.732422 66.772972 2199.111328 68.725761 2197.97168 68.817757 2764.732422 69.070419 5197.490723 71.086052 11569.785156 73.552933 8511.503906 79.795998 2476.69751 79.999443 2463.220459 83.060806 12795.854492 85.10183 3179.755371 91.749962 2425.249023 92.550591 4810.147949 92.861427 2674.4104 94.005768 23188.96875 95.060478 5823.22998 97.005302 215869.90625 97.010628 3137.251709 97.014526 3342.750488 99.091568 5338.165527 108.021263 16774.023438 109.005157 120408.632812 112.087311 7311.680176 121.898003 2594.609619 121.906662 2741.866211 122.923813 2831.837891 124.086906 13050.305664 126.022133 37216.390625 126.031357 383432.6875 126.038673 6049.994629 126.041183 6689.004883 173.083633 6233.106934 186.221588 6745.50293 198.206985 2670.568359 198.221298 166786.8125 198.239868 5820.575195 200.237991 2936.501221 212.20105 5284.20166 212.236877 32351.630859 226.021378 2811.267334 248.17569 4461.768066 265.691284 7132.935547 276.208099 27289.033203 276.242828 11266.135742 279.829468 2680.196045 292.202057 6326.024902 294.091217 3976.038818 294.130615 8079.120117 294.149689 24658.724609 294.163452 21693.412109 294.218781 4002911.25 294.244049 104593.398438 294.289215 151971.890625 294.325134 3157.377441 END IONS BEGIN IONS TITLE=CCMSLIB00016351794 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20(22)23)18-15-12-11-13-16-18/h11-13,15-16,19,21H,2-10,14,17H2,1H3,(H,22,23) INCHIAUX=DFEYSBTYXNANCJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351794 SCANS=8767 57.070721 521993.375 57.8549 53551.292969 64.232887 52843.785156 68.56189 75798.828125 70.474197 60888.191406 71.08625 495017.875 79.050583 128612.578125 79.054878 1696883.5 80.062866 98344.289062 83.086281 67963.195312 85.101761 457282.125 87.954109 62555.707031 91.054733 178791.953125 92.549561 190526.75 92.554779 106324.851562 95.049622 445089.25 95.086487 72222.382812 97.101562 83560.5 97.802147 68325.421875 99.954147 54975.703125 106.065437 1193702.875 107.049423 6650194.5 107.055237 69872.445312 120.080933 407200.625 120.087883 62505.515625 121.065071 81118.929688 123.044022 226231.71875 131.049362 591130.125 131.085175 107563.125 135.043961 31411414.0 135.065048 228660.5 137.05983 449358.59375 145.064728 469736.09375 149.05957 8835266.0 151.07515 3383924.25 151.087463 150765.71875 152.070267 539492.0 153.054306 216934.21875 159.07988 579309.75 161.095734 126792.171875 163.075119 4571872.5 166.085922 90610.640625 173.095413 173206.65625 177.076385 118653.546875 177.090897 1170633.5 184.205643 1365853.875 186.221451 13720170.0 191.106506 230407.984375 198.221832 292094.71875 222.196014 73316.890625 274.098694 69297.546875 274.190063 238658.9375 274.252411 30804424.0 274.31366 234251.328125 285.218994 108603.117188 303.231232 3241733.0 320.17926 371095.9375 320.195221 303829.96875 320.257874 62995740.0 320.319244 267350.34375 320.336029 443688.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016351795 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-14-17-21-19(20(22)23)18-15-12-11-13-16-18/h11-13,15-16,19,21H,2-10,14,17H2,1H3,(H,22,23) INCHIAUX=DFEYSBTYXNANCJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351795 SCANS=8768 57.070709 181436.484375 58.93644 44482.394531 69.070557 72766.84375 71.086113 216153.921875 79.054817 575436.5 80.063431 79193.664062 85.101761 131029.546875 91.054466 82523.71875 92.549202 116412.960938 92.555077 103216.578125 95.049583 127925.976562 102.444153 52166.242188 106.065422 330478.34375 107.042198 119354.132812 107.049454 2407482.0 109.101532 51637.503906 120.081322 143886.53125 123.043861 247093.03125 131.049011 562047.6875 131.085526 71619.6875 133.065063 78990.75 135.043945 10791272.0 135.065247 65220.488281 137.059402 420415.0625 145.064697 603095.3125 149.0504 163162.234375 149.05957 7836295.0 151.064972 67981.375 151.07515 2758082.0 152.070602 172515.921875 159.080124 477801.125 160.458527 59535.753906 161.096039 56377.414062 163.064224 52383.046875 163.075089 3713609.25 166.086868 56524.625 173.096085 176468.984375 175.45546 55345.203125 177.090775 987745.625 184.205994 552564.625 186.221436 4999845.0 186.267624 69798.484375 187.11203 58937.566406 191.106644 162377.359375 191.359772 56218.609375 198.22139 781772.8125 274.252411 10986638.0 285.218689 69782.648438 303.231293 2779751.5 320.157288 77398.078125 320.257843 26117020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351796 PEPMASS=395.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Dodecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C21H34N2O5/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21(25)26)15-17-12-13-20(24)19(16-17)23(27)28/h12-13,16,18,22,24H,2-11,14-15H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=DZQAMOPUIAMIOY-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351796 SCANS=8769 51.061588 10146.994141 57.07077 309838.09375 59.81786 10079.021484 67.843857 9923.889648 71.001778 12236.823242 71.086258 310220.6875 81.295341 10682.563477 85.101669 167291.671875 87.310173 27276.617188 92.552147 17221.0 98.811401 16350.446289 102.012619 11720.396484 106.041496 13029.606445 117.044739 74016.140625 133.051834 35432.804688 135.055023 38929.664062 135.068069 11721.876953 136.039322 103154.367188 140.182495 12746.94043 146.047562 13278.786133 148.038864 55525.714844 163.049896 13628.976562 164.033997 350598.21875 166.049667 634911.5 166.063828 30465.779297 168.02887 762342.5 174.869461 10775.585938 180.483994 14503.81543 181.060486 3576471.0 184.277206 11126.898438 185.071381 12442.009766 186.22139 261806.796875 192.028885 28987.480469 195.076279 935708.9375 198.2202 15496.983398 210.018555 13027.625977 210.024307 10629.818359 210.039307 563337.4375 210.059692 19854.480469 223.070923 67910.484375 223.092773 11096.72168 227.065948 376502.125 242.211639 21320.845703 308.224915 23519.580078 349.1586 58383.773438 349.247925 10564225.0 349.337433 67710.078125 357.321228 56131.652344 366.328735 19633.837891 377.24057 26256.822266 395.055908 18047.548828 395.116241 28421.943359 395.145996 84259.148438 395.167847 74735.382812 395.253448 12947062.0 395.33548 70098.9375 395.360992 94908.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016351797 PEPMASS=395.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Dodecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C21H34N2O5/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21(25)26)15-17-12-13-20(24)19(16-17)23(27)28/h12-13,16,18,22,24H,2-11,14-15H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=DZQAMOPUIAMIOY-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351797 SCANS=8770 57.070831 30139.744141 58.73518 2757.422607 68.410431 2603.825195 71.083076 2967.12793 71.086243 31040.664062 85.101692 19283.300781 88.112411 4320.045898 92.551651 6774.633301 93.201202 2747.13501 93.590652 2454.573242 98.81144 3497.018311 100.860977 2861.115723 117.044861 7502.966309 126.022552 3020.08374 135.054489 4023.966553 136.039047 14284.926758 148.039062 5703.905762 153.477402 2679.312744 163.049454 4120.163086 164.033951 34646.75 166.049606 74218.820312 168.029037 75237.945312 181.060501 361814.75 181.072693 6544.908691 184.206192 2839.67749 186.221405 32230.654297 195.076263 96162.796875 209.056778 3074.622559 210.039551 50552.613281 223.072601 5072.318848 227.065277 37406.738281 278.125092 3012.019043 308.225739 3969.835205 349.247925 1081849.125 357.322815 5522.024414 378.304169 7848.099609 395.147339 11330.110352 395.253448 1513977.875 395.361694 10123.083008 END IONS BEGIN IONS TITLE=CCMSLIB00016351798 PEPMASS=395.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Dodecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C21H34N2O5/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21(25)26)15-17-12-13-20(24)19(16-17)23(27)28/h12-13,16,18,22,24H,2-11,14-15H2,1H3,(H,25,26)/t18-/m0/s1 INCHIAUX=DZQAMOPUIAMIOY-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351798 SCANS=8771 57.070042 12483.536133 62.42841 2000.981445 71.085472 14260.192383 71.982048 9768.69043 72.578842 2767.353271 84.080383 2872.999756 85.101357 5109.335938 90.976913 2706.183838 92.550034 8196.445312 93.033241 2299.798584 93.727203 2389.45459 117.044281 3605.834229 123.130981 2700.364502 136.038818 3084.938477 137.059494 20392.644531 138.0625 4454.024414 144.019272 3215.071045 146.477905 2902.810059 148.034073 2816.810791 154.084885 5278.753418 164.032867 10606.083984 166.049393 24047.462891 168.028885 35946.59375 181.060425 159666.390625 183.7939 2352.239014 186.221039 12116.592773 195.075821 35012.976562 198.221298 3748.33252 202.994431 2870.170166 206.039474 16251.84082 210.039322 22806.107422 227.065689 18647.214844 240.267563 4567.467285 299.315247 9970.416992 308.320923 11230.152344 310.562164 2582.468262 335.333435 8249.4375 349.247711 445806.8125 352.869812 3077.733887 354.18454 33357.097656 354.409729 5787.308594 357.322296 4879.318848 366.326416 4488.716309 378.302063 5286.621582 395.253448 512562.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351799 PEPMASS=359.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C23H38N2O/c1-3-4-5-6-7-8-9-10-11-12-16-24-17-15-20-19-25-23-14-13-21(26-2)18-22(20)23/h13-14,18-19,24-25H,3-12,15-17H2,1-2H3 INCHIAUX=FQIKRSQBQUKBSY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351799 SCANS=8772 50.900761 42318.136719 52.820412 32573.277344 54.442421 29395.925781 68.548523 47177.113281 70.065483 42078.808594 71.086166 47278.660156 80.111389 34963.230469 81.325523 33550.53125 88.024277 49659.96875 92.550659 277892.9375 105.070023 109453.125 115.05442 49631.386719 130.065262 79177.007812 131.072739 164712.859375 135.209503 37570.804688 143.072693 324085.9375 144.080353 110289.25 147.067612 143855.015625 147.079712 62756.652344 148.075455 989022.3125 159.067703 1078099.0 162.055191 99617.507812 162.091095 11170184.0 174.032639 66000.8125 174.042969 54103.699219 174.059265 366837.65625 174.091156 52001888.0 174.115616 267245.25 174.122467 282268.125 174.140732 78036.945312 178.304321 41448.402344 198.221359 15844820.0 198.258865 97522.617188 210.126617 106186.21875 236.703293 36461.171875 245.476685 38756.121094 300.233398 39929.886719 342.269562 439729.75 359.213287 314247.625 359.304901 8285467.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351800 PEPMASS=359.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C23H38N2O/c1-3-4-5-6-7-8-9-10-11-12-16-24-17-15-20-19-25-23-14-13-21(26-2)18-22(20)23/h13-14,18-19,24-25H,3-12,15-17H2,1-2H3 INCHIAUX=FQIKRSQBQUKBSY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351800 SCANS=8773 53.035412 2119.104004 53.77953 1947.894165 70.174431 2579.661621 92.550743 10125.630859 105.07016 5582.422363 111.044228 2665.171875 130.06485 2797.509521 131.072708 6218.955078 143.072647 10084.288086 144.080856 3891.197998 144.11351 2710.277832 146.579651 2608.543945 147.067429 4513.648438 147.079178 2959.516846 148.075607 27302.753906 150.683823 2513.872314 159.067688 36163.097656 160.075562 6392.472168 162.055328 5427.016113 162.09111 354798.75 174.091141 1586857.625 191.976364 2975.698975 193.851532 2713.518311 198.221375 533371.0625 212.23674 23297.197266 342.27063 10465.009766 359.211182 4669.229492 359.259094 32838.0 359.304596 536569.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351801 PEPMASS=359.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C23H38N2O/c1-3-4-5-6-7-8-9-10-11-12-16-24-17-15-20-19-25-23-14-13-21(26-2)18-22(20)23/h13-14,18-19,24-25H,3-12,15-17H2,1-2H3 INCHIAUX=FQIKRSQBQUKBSY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:4667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351801 SCANS=8774 50.135891 1884.588379 53.74165 2058.484619 55.404282 2373.29541 58.557369 2394.348145 68.781448 2086.287109 81.07048 2415.263672 83.782967 2408.431885 88.07653 2578.082275 92.550583 14766.021484 93.513496 2044.348389 95.086014 2737.825928 105.070091 5491.083496 111.044601 3171.891846 122.853027 2196.50415 126.644363 2353.801514 129.129196 2201.229004 143.072113 3335.802002 147.067368 2591.408936 148.075668 16171.358398 152.624969 2273.562988 159.067581 13881.112305 162.054794 36786.109375 162.077103 5531.667969 162.091049 176129.25 174.091141 896078.75 176.070251 4445.022949 198.221375 288894.34375 212.237259 4360.019043 254.274857 2846.390137 276.468048 2636.882324 295.399048 2688.961426 315.143311 2484.933105 318.280396 3198.271729 341.996826 2890.647461 342.096893 4436.161621 342.268768 8943.270508 342.307648 3431.643555 359.21817 3538.306641 359.257111 31424.65625 359.305145 87331.179688 359.370575 10665.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016351802 PEPMASS=299.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Dodecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C17H38N4/c1-2-3-4-5-6-7-8-9-10-12-15-20-17(19)21-16-13-11-14-18/h2-16,18H2,1H3,(H3,19,20,21) INCHIAUX=OXDAEKIIDHFZMF-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351802 SCANS=8775 52.222752 95181.625 57.071018 196503.796875 60.05637 1250244.625 60.06601 339199.5625 72.081497 5759636.0 72.085564 269972.46875 74.827766 126212.4375 84.077698 125145.414062 84.082298 316078.15625 85.880363 100322.070312 86.851028 112457.789062 92.552567 171355.859375 94.96315 106304.929688 97.076408 3614722.25 98.236427 121792.015625 114.086342 425410.21875 114.102768 61203424.0 116.815781 121625.25 198.221573 172256.625 240.202667 344328.0 240.217377 933391.6875 240.229309 793841.0 240.249786 2580660.5 240.268127 133794712.0 240.30896 635817.3125 240.319077 852399.9375 240.346985 195016.078125 242.149002 117646.0 257.294342 118118.335938 282.289551 2000706.5 299.24527 453089.46875 299.262329 297515.4375 299.316315 63424960.0 299.385925 365954.53125 299.40625 170209.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016351803 PEPMASS=299.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Dodecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C17H38N4/c1-2-3-4-5-6-7-8-9-10-11-14-20-15-12-13-16-21-17(18)19/h20H,2-16H2,1H3,(H4,18,19,21) INCHIAUX=PTINNHABFZULCD-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351803 SCANS=8776 52.222752 95181.625 57.071018 196503.796875 60.05637 1250244.625 60.06601 339199.5625 72.081497 5759636.0 72.085564 269972.46875 74.827766 126212.4375 84.077698 125145.414062 84.082298 316078.15625 85.880363 100322.070312 86.851028 112457.789062 92.552567 171355.859375 94.96315 106304.929688 97.076408 3614722.25 98.236427 121792.015625 114.086342 425410.21875 114.102768 61203424.0 116.815781 121625.25 198.221573 172256.625 240.202667 344328.0 240.217377 933391.6875 240.229309 793841.0 240.249786 2580660.5 240.268127 133794712.0 240.30896 635817.3125 240.319077 852399.9375 240.346985 195016.078125 242.149002 117646.0 257.294342 118118.335938 282.289551 2000706.5 299.24527 453089.46875 299.262329 297515.4375 299.316315 63424960.0 299.385925 365954.53125 299.40625 170209.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016351804 PEPMASS=345.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Dodecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-13-20-17(19)21-24-14-12-15(18)16(22)23/h15H,2-14,18H2,1H3,(H,22,23)(H3,19,20,21)/t15-/m0/s1 INCHIAUX=KKDJYCIQVUQKAJ-HNNXBMFYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351804 SCANS=8777 56.050491 266057.46875 57.0709 272295.28125 57.737629 205175.171875 58.040859 734139.5 59.741199 252096.390625 60.056332 949211.4375 69.435043 219261.25 70.065781 1462238.25 70.675537 173731.046875 72.041206 501159.75 72.045067 6953142.0 74.060852 1135481.375 76.051193 4134377.5 77.030807 185078.953125 88.039787 962469.875 92.552277 1001685.0625 98.194183 201678.078125 102.055237 812322.0 116.082001 5446382.5 118.04998 53894292.0 130.553375 194563.25 142.060699 320219.9375 160.012512 268929.78125 160.04364 1005396.375 160.05011 587709.6875 160.071442 146074048.0 160.098587 907215.8125 198.220734 303853.5625 224.19136 818572.9375 224.236877 95669408.0 226.251984 793236.1875 240.231369 981462.4375 242.210754 1087333.25 242.247803 1240213.125 252.232651 316022.21875 266.069061 255844.71875 270.242249 21570572.0 270.272797 244149.046875 286.237579 2719881.5 288.253479 776619.8125 299.278748 252691.71875 301.297546 285315.09375 327.276123 462146.59375 345.197723 529604.125 345.28537 90976160.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351805 PEPMASS=345.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Dodecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C17H36N4O3/c1-2-3-4-5-6-7-8-9-10-11-13-20-15(16(22)23)12-14-24-21-17(18)19/h15,20H,2-14H2,1H3,(H,22,23)(H4,18,19,21)/t15-/m0/s1 INCHIAUX=FVZRTTYUQRPMML-HNNXBMFYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351805 SCANS=8778 56.050491 266057.46875 57.0709 272295.28125 57.737629 205175.171875 58.040859 734139.5 59.741199 252096.390625 60.056332 949211.4375 69.435043 219261.25 70.065781 1462238.25 70.675537 173731.046875 72.041206 501159.75 72.045067 6953142.0 74.060852 1135481.375 76.051193 4134377.5 77.030807 185078.953125 88.039787 962469.875 92.552277 1001685.0625 98.194183 201678.078125 102.055237 812322.0 116.082001 5446382.5 118.04998 53894292.0 130.553375 194563.25 142.060699 320219.9375 160.012512 268929.78125 160.04364 1005396.375 160.05011 587709.6875 160.071442 146074048.0 160.098587 907215.8125 198.220734 303853.5625 224.19136 818572.9375 224.236877 95669408.0 226.251984 793236.1875 240.231369 981462.4375 242.210754 1087333.25 242.247803 1240213.125 252.232651 316022.21875 266.069061 255844.71875 270.242249 21570572.0 270.272797 244149.046875 286.237579 2719881.5 288.253479 776619.8125 299.278748 252691.71875 301.297546 285315.09375 327.276123 462146.59375 345.197723 529604.125 345.28537 90976160.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351806 PEPMASS=322.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C20H35NO2/c1-2-3-4-5-6-7-8-9-10-11-15-21-16-14-18-12-13-19(22)20(23)17-18/h12-13,17,21-23H,2-11,14-16H2,1H3 INCHIAUX=QHWIMOSFIWRDHS-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351806 SCANS=8779 57.070721 21281.138672 63.48753 2768.614014 65.03933 6638.879883 71.086243 26176.3125 80.56665 11466.569336 85.101646 24972.414062 91.054688 229637.40625 92.550163 13106.933594 92.555603 5288.84375 109.065208 28117.410156 119.049263 263458.03125 125.059502 7605.411133 136.29451 4878.192871 137.012375 6010.727539 137.037521 27583.429688 137.059555 5159331.5 137.076569 29604.304688 137.08165 36569.050781 137.100418 6889.975586 150.063553 5266.377441 151.064957 3550.985596 186.187256 8541.623047 186.22139 1289666.5 198.206955 7264.713867 198.221313 378441.8125 199.223862 4014.752441 240.267319 6104.338379 257.438568 3771.214111 305.239532 6075.793457 311.863617 3382.683594 319.486694 3933.617676 322.105774 5256.448242 322.17215 9263.524414 322.194489 31735.259766 322.20993 22956.439453 322.273407 4740639.5 322.333771 19819.978516 322.352692 35616.03125 322.374634 10941.28125 322.420166 5104.148926 325.828033 3842.130859 328.511353 3561.190918 335.14444 3969.708252 END IONS BEGIN IONS TITLE=CCMSLIB00016351807 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(18)19/h17H,2-15H2,1H3,(H,18,19) INCHIAUX=RVDIHAWUMLURGA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351807 SCANS=8780 50.845131 125107.046875 52.94619 94504.96875 54.526951 102035.40625 57.06805 201117.671875 57.070728 2783539.5 60.60321 131596.484375 63.369289 108171.375 67.175888 121594.234375 68.063148 676590.125 68.066742 257635.109375 69.034431 353984.1875 71.049873 120156.421875 71.086197 3043651.25 85.101692 1957004.25 86.060539 25805114.0 87.040398 437324.125 87.044533 24038980.0 92.55069 455221.46875 104.070938 518655.6875 108.475014 140137.21875 116.070969 136247.328125 175.753952 124003.945312 186.221344 17832178.0 226.251953 217687.390625 254.247284 8220620.0 254.274567 227526.015625 270.10556 321683.90625 272.178467 671061.3125 272.196411 1682611.625 272.257812 269541792.0 272.305695 1133628.875 272.319763 1645578.875 274.435089 266077.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351808 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C16H33NO2/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16(18)19/h17H,2-15H2,1H3,(H,18,19) INCHIAUX=RVDIHAWUMLURGA-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351808 SCANS=8781 52.965919 17113.847656 55.028439 15900.880859 57.068489 19678.378906 57.070789 209704.921875 66.296799 19024.015625 68.063202 41389.675781 68.593689 19893.671875 69.034248 30695.394531 71.082802 26793.539062 71.086212 261827.890625 85.101646 152075.546875 86.060547 2380817.0 87.044548 1980772.75 87.049149 26322.484375 87.052322 35899.988281 92.54921 34911.742188 104.070747 56301.550781 114.403778 20624.966797 116.383141 21687.517578 130.684799 20270.431641 137.059219 21997.65625 151.953278 22009.261719 152.737671 22598.123047 184.205505 31245.037109 186.221375 1613889.625 254.247162 717023.625 272.196014 143798.265625 272.257874 25889784.0 272.319672 155702.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351809 PEPMASS=280.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C17H33N3/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-17-15-19-16-20-17/h15-16,18H,2-14H2,1H3,(H,19,20) INCHIAUX=OFPHHNZXUSRZDS-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351809 SCANS=8782 57.071049 39429.359375 59.706478 35786.300781 63.091911 33648.324219 70.067162 211177.3125 71.086357 58598.417969 71.639549 36919.703125 82.049721 84785.96875 82.054176 98329.148438 83.060951 17610084.0 90.221352 39997.613281 92.552773 95627.132812 95.051964 60662.273438 95.055832 76217.632812 95.060791 4041123.75 99.784813 43410.527344 112.087219 247608.625 155.405609 42183.472656 184.203979 55303.238281 186.221298 976417.0625 198.221405 4680107.0 236.237198 127738.117188 278.258331 730042.875 280.15451 88435.242188 280.209778 499907.5 280.274261 90772432.0 280.324036 494149.4375 280.338806 574595.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351810 PEPMASS=280.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C17H33N3/c1-2-3-4-5-6-7-8-9-10-11-13-18-14-12-17-15-19-16-20-17/h15-16,18H,2-14H2,1H3,(H,19,20) INCHIAUX=OFPHHNZXUSRZDS-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351810 SCANS=8783 57.070911 293733.40625 57.14571 195786.140625 61.31374 249402.1875 68.050171 217463.65625 70.067131 748232.125 70.070633 241670.109375 82.053833 262381.46875 83.060966 51564852.0 84.77565 202639.671875 92.553749 915289.6875 95.051826 289693.6875 95.060806 13534488.0 112.087227 941161.5625 186.221466 3442346.25 187.971436 219735.84375 198.221436 11299017.0 234.638077 258076.40625 236.236603 320723.21875 278.257965 2357216.75 280.210144 1616227.625 280.274353 283964992.0 280.338928 1815980.75 280.392792 401500.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016351811 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C19H40N4O2/c1-2-3-4-5-6-7-8-9-10-12-15-22-19(21)23-16-13-11-14-17(20)18(24)25/h17H,2-16,20H2,1H3,(H,24,25)(H3,21,22,23)/t17-/m0/s1 INCHIAUX=SZFILAUWYGFRMT-KRWDZBQOSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351811 SCANS=8784 60.056339 175360.8125 79.141182 34222.289062 81.864212 42535.558594 83.847298 36740.871094 84.073807 49324.128906 84.081306 3455753.5 84.085251 30227.845703 85.064957 83882.882812 86.096962 648654.0625 89.329201 90190.726562 92.550331 363172.34375 99.091957 347429.96875 102.091957 50985.507812 111.092003 309010.9375 112.075974 578289.625 126.102661 1053910.375 126.696991 47978.957031 127.077744 74226.25 127.086609 1001264.6875 128.118195 1706271.375 130.086166 266127.59375 136.086517 121802.859375 144.112961 10303961.0 154.097458 515464.90625 155.081696 51244.109375 160.075363 77383.9375 172.095444 107547.929688 172.108032 826519.375 174.091354 284246.0625 186.221054 242314.0 188.105667 53639.425781 198.092224 56928.097656 200.106934 120720.546875 213.115158 61947.097656 214.122482 53395.695312 252.268005 2555311.25 254.283707 4809281.0 279.2789 272197.65625 280.26355 80341.320312 286.955658 49816.957031 294.289764 566457.6875 296.256836 79096.914062 296.305878 539433.0625 297.289581 1607991.5 298.273407 3565713.0 313.331909 820782.5 315.300354 138953.09375 316.198944 151740.171875 321.300262 72130.273438 328.26239 462791.125 339.311371 88917.554688 340.262512 2606866.5 340.296783 890900.3125 357.204742 79240.914062 357.229553 218555.359375 357.321594 33111912.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351812 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Dodecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H40N4O2/c1-2-3-4-5-6-7-8-9-10-12-15-22-17(18(24)25)14-11-13-16-23-19(20)21/h17,22H,2-16H2,1H3,(H,24,25)(H4,20,21,23)/t17-/m0/s1 INCHIAUX=NJHSXKDVKLIFIF-KRWDZBQOSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351812 SCANS=8785 60.056339 175360.8125 79.141182 34222.289062 81.864212 42535.558594 83.847298 36740.871094 84.073807 49324.128906 84.081306 3455753.5 84.085251 30227.845703 85.064957 83882.882812 86.096962 648654.0625 89.329201 90190.726562 92.550331 363172.34375 99.091957 347429.96875 102.091957 50985.507812 111.092003 309010.9375 112.075974 578289.625 126.102661 1053910.375 126.696991 47978.957031 127.077744 74226.25 127.086609 1001264.6875 128.118195 1706271.375 130.086166 266127.59375 136.086517 121802.859375 144.112961 10303961.0 154.097458 515464.90625 155.081696 51244.109375 160.075363 77383.9375 172.095444 107547.929688 172.108032 826519.375 174.091354 284246.0625 186.221054 242314.0 188.105667 53639.425781 198.092224 56928.097656 200.106934 120720.546875 213.115158 61947.097656 214.122482 53395.695312 252.268005 2555311.25 254.283707 4809281.0 279.2789 272197.65625 280.26355 80341.320312 286.955658 49816.957031 294.289764 566457.6875 296.256836 79096.914062 296.305878 539433.0625 297.289581 1607991.5 298.273407 3565713.0 313.331909 820782.5 315.300354 138953.09375 316.198944 151740.171875 321.300262 72130.273438 328.26239 462791.125 339.311371 88917.554688 340.262512 2606866.5 340.296783 890900.3125 357.204742 79240.914062 357.229553 218555.359375 357.321594 33111912.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351813 PEPMASS=300.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(19)13-16(18)17(20)21/h15-16,19H,2-14H2,1H3,(H,20,21) INCHIAUX=ASIMSXYQVHVZEO-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351813 SCANS=8786 57.07069 433191.46875 63.560692 155612.328125 68.050201 880780.5625 68.424767 80728.828125 71.08609 448206.8125 75.061462 276291.96875 75.065102 99547.1875 79.312317 89771.671875 81.682564 121488.210938 85.101303 266979.21875 86.060577 3529541.75 86.097221 144614.53125 91.439484 92536.757812 92.548607 270751.09375 92.554604 190624.640625 100.076073 2684443.5 103.516319 90608.554688 113.029182 95971.492188 114.055099 666906.3125 132.065414 3362574.0 154.049103 92266.171875 161.729126 82187.476562 195.752716 108314.398438 236.237045 2763096.75 254.192108 417984.90625 254.204849 255786.890625 254.247345 60880040.0 254.283554 1216277.0 254.304153 263622.53125 256.151001 120543.101562 282.241028 774762.5625 297.758179 192489.5625 300.181793 880834.875 300.197327 789626.25 300.252777 148198336.0 300.311249 259309.1875 300.325317 946437.125 302.779114 174522.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016351814 PEPMASS=366.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21(25)26)15-17-12-13-19(23)20(24)16-17/h12-13,16,18,22-24H,2-11,14-15H2,1H3,(H,25,26) INCHIAUX=UJOBJSYTDWGDAJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:4643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351814 SCANS=8787 51.246151 2154.990967 59.428322 1741.126709 61.49815 1926.13916 71.086021 3101.511963 79.451424 2416.555908 81.034103 4137.04834 83.236397 2118.272705 88.039658 6532.706543 89.79953 2246.720703 92.552132 9155.929688 97.028709 4200.519531 107.049263 3865.179443 107.60717 2243.548828 108.044907 2469.108398 109.028633 106109.101562 111.044128 5641.478027 118.873009 2334.402344 127.038986 38909.980469 131.767242 2785.503418 132.188828 2712.786865 135.043854 37385.867188 137.059433 7875.897949 137.370789 2238.487549 139.030304 2281.27832 139.038681 74827.460938 152.070236 23249.941406 163.03862 19731.863281 166.085831 14657.426758 169.049286 44581.792969 181.049179 40107.734375 186.221359 48999.253906 211.059052 3709.740967 242.209702 11489.333008 320.257629 242261.609375 320.297089 2285.417725 358.688721 2366.778809 366.263123 359229.46875 366.302368 10521.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016351815 PEPMASS=366.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C21H35NO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21(25)26)15-17-12-13-19(23)20(24)16-17/h12-13,16,18,22-24H,2-11,14-15H2,1H3,(H,25,26) INCHIAUX=UJOBJSYTDWGDAJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351815 SCANS=8788 57.068481 58756.570312 57.07082 617860.5625 60.04509 155942.453125 65.039459 72694.4375 71.086273 725206.0625 74.024353 55765.589844 76.138382 46448.800781 80.063187 118575.53125 85.101753 592803.625 85.526878 48965.546875 88.039833 2337991.75 91.054466 104780.898438 91.563637 207169.734375 92.549973 201774.5625 93.033981 123017.21875 106.06575 61913.171875 106.287827 50824.574219 107.0494 717674.6875 111.04425 1064735.375 117.004753 46142.3125 119.049553 254345.578125 123.044899 174326.703125 125.051826 54565.992188 125.059509 300532.40625 134.060257 120093.84375 135.04393 9325920.0 137.059601 2254083.0 139.038773 14526727.0 139.060928 118486.390625 149.059341 400127.59375 151.0625 95944.460938 152.070435 6778061.0 152.083588 93927.226562 153.054718 158978.59375 163.024612 96442.046875 163.038742 5002023.5 165.055237 67660.617188 166.085983 3047484.5 166.100403 101603.460938 168.315247 52108.902344 181.04921 10192057.0 181.08313 80854.320312 184.205841 216646.078125 186.22142 13495760.0 194.080856 236897.265625 195.05452 55789.832031 196.207504 63209.539062 196.394943 51100.4375 198.07608 893717.375 198.22197 283490.5625 222.633728 59284.535156 242.185501 107834.289062 242.21106 3435939.25 242.237076 95514.25 256.22467 64680.445312 299.821686 58389.277344 320.155975 178115.375 320.179901 454162.46875 320.195435 406847.21875 320.257812 65605632.0 320.320465 349562.28125 320.335968 478170.5625 320.358734 147771.15625 348.255066 416910.25 366.138702 264548.0625 366.167755 651201.375 366.186707 540030.0625 366.263245 98263880.0 366.339539 536970.4375 366.359161 757665.4375 366.385834 229920.203125 366.466278 91038.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016351816 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18(20)21)15-16(2)3/h16-17,19H,4-15H2,1-3H3,(H,20,21) INCHIAUX=MUOFDZUWOSTPGX-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351816 SCANS=8789 55.311199 52070.703125 57.068352 102163.375 57.070789 589652.0 61.180592 50346.628906 62.20623 50369.78125 63.569721 211977.21875 67.408623 56105.539062 68.050209 130930.25 68.166893 54997.851562 71.086189 551232.25 74.556923 48218.726562 75.07061 184293.359375 85.101593 323091.125 86.060707 371157.6875 86.091583 102694.703125 86.096939 3999456.25 86.10157 54202.835938 86.102463 92535.96875 92.550583 227323.109375 100.075996 352379.65625 100.112289 408278.53125 112.662468 61472.011719 115.833603 69533.226562 132.06517 478367.34375 132.101852 1109496.0 146.18483 68142.070312 174.091049 61556.988281 198.221466 690117.75 212.236847 794445.9375 236.237137 267024.0625 240.266006 57836.054688 254.196701 71526.40625 254.212234 195671.953125 254.226624 480561.25 254.248077 5987239.0 254.283691 94914240.0 254.326736 400592.15625 254.339233 642405.25 254.386841 110556.382812 282.277313 86909.484375 300.179718 164781.890625 300.218536 436284.09375 300.253448 18496218.0 300.28894 78351200.0 300.345856 342260.21875 300.360168 586087.75 300.380676 181234.71875 300.421326 95176.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016351817 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18(20)21)15-16(2)3/h16-17,19H,4-15H2,1-3H3,(H,20,21) INCHIAUX=MUOFDZUWOSTPGX-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351817 SCANS=8790 52.674709 12184.664062 53.01825 12094.867188 56.051159 18266.046875 57.068329 29580.773438 57.070789 241424.71875 57.912811 12563.350586 59.632568 12025.543945 63.424389 16972.339844 63.56979 79828.859375 66.913803 13744.175781 68.961357 14323.691406 68.964493 21733.796875 69.070587 31450.041016 71.086182 247012.796875 75.0709 72346.1875 85.101723 180963.46875 85.812408 14927.800781 86.096939 1801195.5 86.101044 35901.265625 88.87619 16524.177734 92.551208 126034.679688 97.064827 23185.904297 100.112396 230889.78125 114.0914 94405.484375 128.105026 17378.0625 132.091904 31375.546875 132.101761 478336.84375 134.264969 20509.417969 175.847 18167.167969 186.221283 28523.447266 196.204712 35307.027344 198.221176 320482.21875 212.237015 368961.5 214.251938 21252.964844 240.269791 18653.300781 252.325623 19160.439453 254.166962 28778.638672 254.19783 45023.132812 254.212051 105137.15625 254.228577 276237.34375 254.239899 280602.21875 254.283768 41691228.0 254.327789 148511.765625 254.339432 277217.40625 254.386276 38734.550781 282.278107 82609.140625 300.138947 32566.09375 300.178589 40429.332031 300.196991 84267.257812 300.218475 245226.765625 300.232269 194873.640625 300.289124 35287444.0 300.346069 163685.921875 300.360413 259662.796875 300.380157 82272.882812 300.401001 33794.710938 300.420227 32166.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016351818 PEPMASS=308.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) INCHIAUX=TYYFOBPOUHHBNZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351818 SCANS=8791 57.068508 170239.03125 57.070789 1947735.25 58.06599 1726444.125 64.871948 121683.921875 65.960861 130586.90625 71.086166 1756798.25 72.081383 164449.53125 77.054298 560969.5 85.101707 999924.125 92.553162 883077.25 96.995697 531846.375 121.064827 394425.15625 122.027023 960214.1875 122.068108 377830.8125 123.070717 149199.890625 128.516113 153957.828125 135.301392 170652.9375 138.022293 438717.375 140.037354 57800128.0 152.03804 213424.453125 171.28244 163288.625 193.702393 156434.890625 212.236938 8564438.0 226.251999 1935748.5 305.643555 166416.75 308.150482 1504084.5 308.165924 1257098.125 308.224701 259934928.0 308.282196 2074991.125 308.297974 1552698.0 308.319885 519730.90625 308.364655 171094.5 308.379211 260449.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016351819 PEPMASS=308.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) INCHIAUX=TYYFOBPOUHHBNZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351819 SCANS=8792 56.023411 41612.792969 57.07077 1244028.125 58.063301 84426.257812 58.06596 1123070.625 59.875671 43035.167969 63.8176 47084.042969 71.086243 1113243.375 72.081512 109869.179688 77.054588 313928.34375 79.52916 42711.953125 85.10183 681171.875 88.780502 53427.816406 92.551826 255247.296875 96.995819 150081.0625 101.201523 46178.207031 120.011192 73032.96875 122.02697 745136.125 132.186584 44961.207031 138.022324 193028.5625 140.014771 240575.15625 140.019455 189148.828125 140.037399 34503212.0 140.059631 232360.71875 140.066345 101617.367188 152.039398 128275.96875 196.04306 44722.71875 212.220596 71682.0625 212.236877 5052000.5 226.252594 1255306.0 305.648224 79396.453125 308.086731 144536.109375 308.150635 1012590.5625 308.165924 848990.75 308.224792 156294880.0 308.282318 858546.9375 308.298645 982374.9375 308.320221 436836.6875 308.383514 97498.84375 310.831635 69143.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016351820 PEPMASS=308.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) INCHIAUX=TYYFOBPOUHHBNZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351820 SCANS=8793 55.557419 13758.657227 57.068508 13691.768555 57.070782 161183.578125 58.06591 124441.757812 58.98156 11960.855469 67.600922 15302.606445 71.086227 147935.890625 72.081177 20673.859375 75.246117 15176.69043 77.054413 47534.089844 77.058456 18479.25 79.507103 14315.144531 85.101677 93467.015625 89.731056 16043.081055 92.548309 39741.707031 92.554253 46635.445312 121.064873 59099.648438 122.02713 74287.25 122.068359 61494.109375 123.070312 28359.363281 140.037369 4928296.5 149.706406 17510.662109 152.037857 27578.632812 188.247681 17223.451172 212.236877 723961.75 212.257034 36465.421875 223.536667 19781.8125 226.252335 176832.8125 280.273651 40705.316406 283.338989 20998.058594 291.773346 22032.164062 308.150604 157492.8125 308.224701 24863526.0 308.282654 269158.46875 308.296173 113389.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016351821 PEPMASS=330.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 10) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) INCHIAUX=TYYFOBPOUHHBNZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351821 SCANS=8794 56.050259 12847.946289 57.07074 20615.621094 58.065948 6688.326172 69.070717 3688.5625 70.065804 12096.397461 71.086304 24292.566406 72.08139 11254.480469 74.060501 5203.212402 82.55011 6675.193848 83.085831 3386.169189 84.081139 3926.262451 85.10186 16913.8125 88.076286 5927.324707 92.550751 4281.383301 97.101646 4129.962891 98.060257 10372.62207 102.055344 63685.8125 103.267487 3432.360596 115.029297 2962.018066 116.070824 51766.988281 118.065178 17015.599609 118.072723 3605.886963 119.068764 10141.411133 120.065819 4442.997559 130.977325 26444.71875 132.080765 93220.632812 133.084229 63394.523438 144.080658 1167619.5 144.103943 7747.399414 145.051056 24021.103516 145.084137 900040.375 160.075714 9581.03125 162.019196 17131.767578 182.616364 3098.146973 184.205078 4658.269531 186.220779 4211.933105 198.221436 572554.75 199.224823 803811.0625 212.237488 25635.201172 213.241364 3546.663818 224.214493 6322.02832 224.236877 175034.765625 224.260147 4528.714355 226.252625 354517.34375 242.247177 86411.09375 252.231674 80860.132812 268.227142 6648.749023 270.18222 7756.672363 270.24231 1038669.25 272.258301 4281.529785 284.257782 74238.203125 284.289062 4092.524658 288.219116 5305.332031 288.25293 154414.9375 288.28595 4855.138672 312.253296 15274.954102 328.188995 5120.779785 330.079865 5270.319336 330.125336 21348.197266 330.206879 3193528.25 330.263092 441169.53125 330.297974 568429.8125 330.381683 5253.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016351822 PEPMASS=330.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 10) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C15H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14-15-20(17,18)19/h3-15H2,1-2H3,(H,17,18,19) INCHIAUX=TYYFOBPOUHHBNZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351822 SCANS=8795 56.0504 24980.191406 57.017899 3206.119141 57.070751 40793.773438 58.065922 5080.466797 67.559723 4222.73291 69.070587 4541.254883 70.065819 27045.419922 71.086273 41989.390625 72.081421 11990.085938 74.060623 8834.645508 83.086052 4552.885254 84.04496 4634.116211 84.081284 7227.091309 85.101761 28731.951172 88.076134 14866.416992 91.096336 2737.75 92.553413 18098.126953 98.060204 17172.808594 102.055252 127901.953125 102.062218 3993.692383 105.070068 7687.737793 106.073273 3505.413086 116.070793 93194.4375 117.06971 2758.333252 118.065086 13281.015625 118.072456 3284.749756 119.068573 5731.847168 119.225159 2975.797363 120.065392 6592.640137 132.031296 2979.841797 132.080612 73529.070312 132.090042 5471.882324 132.109421 2994.442383 133.084229 52156.738281 143.07312 4379.940918 144.080612 969172.375 145.049728 47821.296875 145.084076 790007.9375 184.205673 3705.240234 186.221085 5118.716797 193.111557 3165.575684 198.221375 491298.625 199.224792 679232.75 212.236557 4553.568848 214.216888 4441.697754 224.236877 290115.34375 224.26004 4605.496094 226.25238 68032.71875 242.209915 3811.954102 242.247406 139382.53125 252.204834 6627.35498 252.231812 140553.125 268.225952 4172.753906 270.242249 1848171.25 270.288757 7120.208496 270.303223 12654.470703 284.232178 2270.195801 284.257782 119680.757812 288.219574 6251.897949 288.252686 194637.671875 288.285828 5443.121582 312.252655 26211.195312 313.228088 4460.854492 330.206512 378208.78125 330.262848 899907.0 330.29834 468620.5 348.097656 3020.450439 END IONS BEGIN IONS TITLE=CCMSLIB00016351823 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18(21)22)15(2)23-16(3)20/h15,17,19H,4-14H2,1-3H3,(H,21,22)/t15-,17+/m1/s1 INCHIAUX=PSKQLHPUMKZYPG-WBVHZDCISA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351823 SCANS=8796 56.050362 196040.8125 57.068039 23910.84375 57.070721 330595.8125 58.065781 53461.222656 67.559433 35336.535156 69.070648 39621.132812 70.065857 290244.4375 71.082428 26512.242188 71.086273 455924.78125 72.08149 136206.796875 74.060677 77453.75 83.085968 35388.078125 84.045021 43525.011719 84.081291 54995.738281 85.028976 58700.824219 85.101723 298137.3125 86.521072 18982.302734 88.076157 136132.140625 92.55249 87709.664062 95.086052 19532.394531 97.101921 30064.626953 98.060448 142082.546875 98.145203 18103.853516 99.11731 37295.625 102.055313 1079088.75 102.062241 34386.710938 110.186333 20773.392578 112.112701 44491.867188 116.07077 904351.5 117.069763 19074.914062 118.065086 69299.679688 118.072723 23300.615234 119.06881 34849.664062 120.065483 41196.007812 126.127487 39500.640625 132.071762 40289.457031 132.080688 513347.65625 133.084305 268564.09375 144.080643 5878976.0 144.103943 29899.675781 145.049759 385926.6875 145.084106 4758171.5 184.205292 49153.824219 186.220871 24202.269531 196.206055 30943.71875 198.22139 2819522.5 199.224808 3882696.25 214.215942 61564.769531 224.236954 2934819.5 226.252228 439383.40625 242.221878 28570.242188 242.24736 1351883.625 242.272903 47686.160156 244.225998 29355.785156 252.23175 1463708.875 270.182281 111153.960938 270.242279 16386155.0 270.289795 67858.726562 270.303162 119210.710938 284.233459 15500.800781 284.257843 1069338.5 288.219452 32644.933594 288.252808 1909839.375 312.252869 207807.984375 330.206268 1543397.75 330.262939 7690181.0 330.298431 2354745.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351824 PEPMASS=330.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18(21)22)15(2)23-16(3)20/h15,17,19H,4-14H2,1-3H3,(H,21,22)/t15-,17+/m1/s1 INCHIAUX=PSKQLHPUMKZYPG-WBVHZDCISA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351824 SCANS=8797 76.953346 2007.401001 81.070267 4374.39209 83.08606 2086.69751 91.054352 2408.145996 92.549004 4872.22998 92.554611 5044.639648 95.085823 5151.598145 98.984383 13913.892578 99.080688 3825.519287 103.288147 1966.515259 107.085716 2299.654053 109.10125 8542.12207 111.857826 1968.710449 119.085342 2626.677734 121.10099 7366.484863 123.080521 3369.881104 123.116951 6892.910156 125.096008 2209.913086 127.112167 2928.556885 129.526505 1819.901733 133.101608 2349.875 135.116791 7267.053711 137.095566 3259.712891 137.131882 2907.530762 144.080582 24902.564453 145.083908 17888.199219 149.13208 4720.301758 152.937927 2775.295654 153.089844 2732.284912 175.995544 2566.218262 179.142319 2603.900635 183.102493 2401.291992 189.162949 4003.973389 198.22084 12943.765625 199.224869 19065.673828 224.236786 2540.453857 231.17601 2303.273682 231.21051 7224.515625 239.125458 3015.712891 249.184402 6999.55957 249.220871 8470.06543 251.201202 2488.685547 253.216522 2745.156006 256.136292 2301.645508 267.194946 9890.638672 267.230988 5900.415039 270.241699 8998.693359 277.180023 6102.479004 277.215393 23459.382812 295.15332 4111.157227 295.190704 5640.77832 295.226196 43217.179688 313.236206 2754.013916 315.952789 2597.724854 330.206451 19480.523438 330.239471 3510.842773 330.298218 12898.717773 330.335022 7830.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016351825 PEPMASS=330.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C18H35NO4/c1-4-5-6-7-8-9-10-11-12-13-14-19-17(18(21)22)15(2)23-16(3)20/h15,17,19H,4-14H2,1-3H3,(H,21,22)/t15-,17+/m1/s1 INCHIAUX=PSKQLHPUMKZYPG-WBVHZDCISA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351825 SCANS=8798 50.07933 46400.714844 56.05032 301426.90625 57.070728 385779.09375 58.065842 114514.382812 67.559624 54303.71875 69.524803 42298.710938 70.06575 360900.65625 71.086189 604022.125 72.081291 173001.265625 72.418243 43123.90625 74.060669 54227.488281 80.2313 52523.90625 83.0858 60982.542969 84.081711 68636.179688 85.101593 410911.9375 88.076103 177512.9375 92.552887 53024.269531 97.101517 47122.511719 98.060364 164131.921875 102.055199 1355148.0 102.062134 52160.574219 116.058006 66127.476562 116.07074 983955.0 117.070038 115297.992188 118.065666 375417.6875 118.07299 105505.554688 119.069031 244757.3125 121.663361 48311.34375 132.070633 92762.078125 132.080643 2775808.5 133.084091 1866381.875 133.091766 47275.789062 143.073135 61922.542969 144.05687 241303.8125 144.062592 114917.71875 144.080582 31883560.0 144.103973 230716.15625 145.038879 83902.15625 145.049377 457366.4375 145.084015 25878088.0 149.123932 51734.707031 186.221176 117238.992188 187.225525 97937.953125 198.221298 14965750.0 198.258987 72224.671875 199.224716 20419950.0 199.26297 155821.25 207.176819 51135.992188 213.240784 117774.21875 214.216064 56440.507812 224.214264 114665.28125 224.236877 3532787.5 224.259827 81634.484375 226.25267 209406.375 242.247375 1643624.125 251.96727 50140.789062 252.204849 80688.898438 252.231705 1564421.5 270.242157 18537276.0 284.257965 1086561.75 288.252716 2024080.375 288.285309 58106.492188 312.252716 300445.625 330.200439 87443.148438 330.214386 147191.03125 330.262238 7689033.0 330.297852 13143140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351826 PEPMASS=388.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H37NO6/c1-2-3-4-5-6-7-8-9-10-11-15-21-17(20(25)26)14-16-27-19(24)13-12-18(22)23/h17,21H,2-16H2,1H3,(H,22,23)(H,25,26)/t17-/m0/s1 INCHIAUX=OWHAHAZSVNKOSQ-KRWDZBQOSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:956 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351826 SCANS=8799 51.632832 29675.164062 56.05022 152803.359375 57.07069 204438.78125 58.018051 29486.658203 59.140781 32003.044922 60.24987 36215.476562 63.470299 32264.839844 67.559349 52922.644531 70.062073 65992.3125 70.065804 1075331.125 71.086166 220618.1875 73.029083 42618.664062 74.024033 161360.984375 74.060707 784006.0625 75.836487 34865.214844 80.043037 34615.792969 80.186447 44789.785156 82.125633 33528.875 82.568764 42402.128906 84.044594 153291.3125 85.028633 95209.09375 85.101532 153625.34375 88.039787 591446.625 88.076393 47469.113281 92.551643 149473.515625 97.065483 62665.113281 101.023613 517075.25 102.055283 2612542.5 102.060997 38763.585938 102.062202 66303.976562 103.039017 137146.703125 114.055038 36161.441406 120.065651 323667.71875 157.049393 63259.425781 170.66095 40608.554688 184.060043 60700.554688 198.22142 153965.171875 203.054581 244324.9375 212.237152 75508.296875 220.081802 58723.769531 224.236877 14838583.0 224.282745 118297.59375 242.211914 507309.375 242.247299 6271070.5 252.231461 75680.304688 270.182129 125795.984375 270.242249 21142480.0 270.288696 86103.335938 270.302887 154255.65625 288.184357 59719.5 288.252747 7519232.5 308.224457 127102.8125 342.263916 102666.53125 359.182007 46572.445312 370.257385 87684.867188 388.163269 222632.5 388.18454 135167.140625 388.268555 31962200.0 388.351257 183436.15625 388.372528 253121.0625 388.402344 82460.554688 412.726501 42239.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016351827 PEPMASS=290.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C20H35N/c1-2-3-4-5-6-7-8-9-10-14-18-21-19-17-20-15-12-11-13-16-20/h11-13,15-16,21H,2-10,14,17-19H2,1H3 INCHIAUX=KKXPLPXCGLIJCT-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351827 SCANS=8800 57.070782 880420.875 71.086304 729066.0625 72.569359 805790.375 72.572998 274394.46875 77.039139 397269.28125 79.054901 888563.3125 84.299988 254524.046875 85.101669 463035.0 92.553146 1069675.875 95.04953 310427.3125 103.054764 1305913.5 105.055397 1215005.375 105.070129 159415216.0 105.081863 783282.4375 105.084793 930425.4375 119.085716 266181.40625 122.096329 2121901.25 122.750732 278252.15625 146.095169 252262.875 148.811691 244512.15625 186.221283 469723.53125 191.058258 278129.5 198.221085 7293357.5 290.21579 2598063.5 290.231384 1977935.75 290.283478 384905280.0 290.3508 2357977.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351828 PEPMASS=290.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C20H35N/c1-2-3-4-5-6-7-8-9-10-14-18-21-19-17-20-15-12-11-13-16-20/h11-13,15-16,21H,2-10,14,17-19H2,1H3 INCHIAUX=KKXPLPXCGLIJCT-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351828 SCANS=8801 57.07077 50356.226562 62.26963 16310.327148 67.350693 16983.109375 71.08638 34574.535156 72.569832 42780.90625 73.200699 18787.992188 76.723877 19432.720703 77.03952 24960.666016 77.835419 20384.941406 79.054848 77833.742188 85.101723 25103.796875 92.549896 130153.46875 92.556107 46632.8125 94.435677 19161.748047 95.049828 22771.388672 96.329407 16543.066406 103.054688 61950.320312 105.055618 61308.839844 105.07019 9097156.0 105.081383 34945.0625 105.084923 62491.917969 122.096558 84876.515625 146.097076 29948.392578 198.221298 399535.375 290.215973 121718.539062 290.231049 114816.945312 290.28363 19585596.0 290.351166 114636.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016351829 PEPMASS=290.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C20H35N/c1-2-3-4-5-6-7-8-9-10-14-18-21-19-17-20-15-12-11-13-16-20/h11-13,15-16,21H,2-10,14,17-19H2,1H3 INCHIAUX=KKXPLPXCGLIJCT-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351829 SCANS=8802 51.023899 23047.177734 57.06863 27619.152344 57.071011 51178.734375 59.58223 26988.505859 71.086197 74749.257812 72.569389 154036.046875 77.039558 37619.257812 79.054688 96371.4375 85.101669 37850.796875 90.80854 21048.923828 92.549133 51200.875 92.554642 56442.851562 95.049271 30512.541016 103.054939 62310.300781 105.039017 39345.21875 105.051613 41828.839844 105.05558 90187.554688 105.070122 14345538.0 105.081467 52851.148438 105.084877 102769.578125 121.706253 28085.189453 122.096329 161005.859375 137.059494 70725.539062 146.096222 24494.091797 186.221512 37201.539062 198.221313 750255.0625 271.355316 30700.748047 290.141388 44603.292969 290.196472 174647.140625 290.215576 458139.15625 290.231415 350517.3125 290.283478 65955872.0 290.337311 338954.46875 290.351074 426828.3125 290.409729 63180.027344 290.443451 32596.292969 292.715485 36012.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016351830 PEPMASS=345.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C22H36N2O/c1-2-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25)17-21(19)22/h12-13,17-18,23-25H,2-11,14-16H2,1H3 INCHIAUX=QOSSUNQTZAQPEC-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351830 SCANS=8803 50.798111 5626.151367 68.588249 5413.937988 77.868423 7291.429199 86.320953 9157.142578 87.667007 6285.515137 89.691948 7002.227051 92.547363 9787.375 92.553627 38470.203125 97.458397 6612.343262 103.055031 8552.109375 115.054581 32021.632812 117.057648 16446.367188 121.06488 6862.777832 131.048203 9422.267578 132.080887 117253.929688 133.051071 7491.629883 133.064453 15443.016602 134.059937 189954.21875 142.065079 21607.494141 143.073441 18721.246094 144.080139 11107.435547 148.07547 1352268.5 159.067413 11984.304688 160.023941 13505.167969 160.047546 88266.265625 160.053925 66781.078125 160.075485 14568047.0 160.10318 89883.28125 184.226883 8720.629883 186.221329 22036.146484 198.183029 31486.265625 198.191956 24153.144531 198.221359 5041233.5 198.259781 34910.761719 212.237198 21781.490234 327.277985 26609.150391 345.289429 2724159.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351831 PEPMASS=294.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C14H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-19(16,17)18/h15H,2-14H2,1H3,(H,16,17,18) INCHIAUX=BQUAFWQBFICUER-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351831 SCANS=8804 57.070751 70860.734375 57.166691 2400.921143 58.06374 2051.82959 58.065971 22499.554688 71.086212 61489.847656 73.550926 5445.666504 74.140427 2153.217773 83.060699 3787.939453 85.101669 41590.242188 88.860313 2386.983154 92.549881 10539.930664 95.060783 14412.368164 95.721687 2683.734131 107.076851 5543.660645 108.011574 97761.546875 126.021927 868838.0 132.826126 2726.387939 140.037338 30684.908203 157.749893 2592.531738 198.220978 23518.458984 200.237656 5685.995117 209.393295 2698.74585 212.236816 198002.71875 280.27356 5525.392578 292.273895 4558.750977 294.102325 4031.74292 294.140106 18113.998047 294.1539 14554.883789 294.209229 2976360.25 294.289154 628272.4375 308.226318 4562.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016351832 PEPMASS=294.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Dodecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C14H31NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14-19(16,17)18/h15H,2-14H2,1H3,(H,16,17,18) INCHIAUX=BQUAFWQBFICUER-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351832 SCANS=8805 57.068062 17514.220703 57.07074 270142.40625 58.02306 11100.980469 58.066071 9405.78125 58.086231 7584.008789 71.082382 16012.296875 71.08622 246340.015625 73.550797 27313.980469 83.060806 15908.636719 85.037033 10151.299805 85.101723 141203.296875 87.128517 9092.361328 92.549889 52552.007812 95.060791 12201.4375 108.004387 21047.140625 108.01162 382404.6875 126.002724 22846.505859 126.021927 3793523.0 126.02906 67364.890625 138.023468 15807.942383 195.31871 10077.013672 198.221405 72578.875 212.236847 175946.5 276.242462 15888.807617 294.140198 79433.390625 294.153778 60665.53125 294.209198 12459132.0 294.263275 71586.59375 294.288544 296069.75 294.317627 20640.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351833 PEPMASS=329.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H36N2/c1-2-3-4-5-6-7-8-9-10-13-17-23-18-16-20-19-24-22-15-12-11-14-21(20)22/h11-12,14-15,19,23-24H,2-10,13,16-18H2,1H3 INCHIAUX=UWZRINSSVBFIHY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351833 SCANS=8806 50.84293 28740.390625 51.583019 33958.015625 57.071091 96469.507812 58.538441 36012.324219 61.482159 33750.351562 70.066383 49228.859375 71.086372 46117.140625 79.290176 37705.4375 85.101631 41623.816406 92.548759 187269.625 92.555389 128653.335938 98.675697 37661.265625 105.070061 142511.828125 106.634651 37463.074219 110.68309 42776.683594 115.053017 48374.804688 117.069839 183228.71875 118.065147 671270.5625 124.649834 41239.816406 132.080627 4706539.0 132.088211 83207.265625 143.072968 132338.609375 144.050095 120970.890625 144.056885 383696.3125 144.061646 233071.546875 144.080582 59504916.0 144.099213 480738.25 144.104034 499669.34375 144.11055 141585.109375 186.221161 149087.6875 198.182983 244010.40625 198.191803 148669.234375 198.221283 38308756.0 198.259186 269811.65625 212.236694 158597.3125 270.243042 56523.171875 312.227295 81163.453125 329.201477 318457.15625 329.294312 14637792.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351834 PEPMASS=329.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H36N2/c1-2-3-4-5-6-7-8-9-10-13-17-23-18-16-20-19-24-22-15-12-11-14-21(20)22/h11-12,14-15,19,23-24H,2-10,13,16-18H2,1H3 INCHIAUX=UWZRINSSVBFIHY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351834 SCANS=8807 52.09481 2538.411865 53.825779 2594.157227 56.72155 2496.749756 57.070992 6910.892578 57.327648 2644.308838 70.066429 3269.129395 71.845284 2922.87793 72.437317 3109.45752 82.322548 5419.574707 90.977173 7197.551758 92.552063 6519.097656 101.481087 3039.146484 105.07048 4653.302246 109.013702 3149.649414 115.054688 5881.136719 117.056969 3209.748535 117.069862 9977.591797 118.065224 48940.933594 132.080688 364373.0625 134.85112 3380.804199 143.073395 4934.797363 144.056915 27841.767578 144.062317 24075.039062 144.080612 4037902.5 144.099564 21572.419922 144.104218 30769.191406 144.110764 9003.764648 144.126068 3252.546631 144.129578 3834.017334 158.963837 4648.710938 168.174988 6657.800781 174.091064 6987.894043 186.221405 13340.587891 198.183121 23102.613281 198.191956 25037.0 198.221359 3630117.75 198.251953 15533.000977 198.259537 23245.230469 198.294281 3312.463623 212.237274 19922.417969 216.146439 3287.277344 274.02182 3733.866211 287.823517 3712.270264 312.272217 5933.977051 312.30661 4311.796387 329.210266 26103.017578 329.22934 13796.086914 329.294403 2409560.0 329.359802 13431.612305 329.37558 17503.242188 330.206604 13498.399414 END IONS BEGIN IONS TITLE=CCMSLIB00016351835 PEPMASS=329.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C22H36N2/c1-2-3-4-5-6-7-8-9-10-13-17-23-18-16-20-19-24-22-15-12-11-14-21(20)22/h11-12,14-15,19,23-24H,2-10,13,16-18H2,1H3 INCHIAUX=UWZRINSSVBFIHY-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:4659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351835 SCANS=8808 57.07074 4418.657715 57.467869 1788.425537 81.070686 3021.760986 92.554176 6291.787598 93.070457 2891.230469 95.085838 5509.850586 97.064911 2899.351318 98.977943 5113.763184 98.984543 123382.164062 98.989967 2398.375 105.069977 2354.634277 106.810249 2008.773315 106.991623 2133.676025 109.101677 2714.636963 111.081146 2786.109619 112.989273 2075.141602 115.032799 19424.03125 116.994873 6744.144531 117.069939 2802.621094 118.065376 6482.536133 121.101158 3189.393066 132.080673 48423.898438 133.100662 3072.207764 135.885864 3117.680908 137.059174 3044.595215 144.080612 653237.8125 145.102158 2315.913818 161.037613 21448.003906 168.174973 6667.100586 174.090302 12793.316406 174.991592 27637.726562 176.989075 15637.276367 188.945023 2804.431641 198.202057 4661.716309 198.207092 5808.330566 198.221344 422513.8125 212.23645 3172.136475 232.17749 4959.884277 252.99675 8599.058594 262.251221 3161.126709 268.264526 4553.646973 275.200012 5654.740723 293.209137 8872.368164 294.214294 3165.179199 302.214783 7260.954102 305.755737 2444.837158 311.218719 6486.957031 329.138031 9194.456055 329.169037 5649.810059 329.175629 5779.737793 329.225372 303300.125 329.292572 169155.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351836 PEPMASS=306.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-17-21-18-16-19-12-14-20(22)15-13-19/h12-15,21-22H,2-11,16-18H2,1H3 INCHIAUX=ZVJGIQUMTWAAIP-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351836 SCANS=8809 57.070839 77088.25 59.066639 23284.390625 69.295593 22992.40625 69.472023 23148.146484 71.086166 91242.945312 76.568077 68137.476562 77.03952 72810.5 85.101822 78116.734375 90.037323 30255.6875 91.054703 222383.046875 92.033707 38579.402344 93.070343 786795.375 93.074783 20956.677734 95.049667 104667.617188 103.054482 357550.0 105.045441 28530.662109 121.041397 107545.101562 121.046501 242160.4375 121.064888 36210100.0 121.083138 207890.78125 121.092987 40407.324219 121.098923 42749.515625 127.513634 29549.365234 134.095428 33003.863281 186.22142 4509743.0 198.221802 71640.625 249.827179 35670.003906 258.223633 28319.722656 260.219482 474662.65625 288.268066 109896.125 306.203918 94176.015625 306.222839 538629.375 306.229706 410575.21875 306.278564 28541626.0 306.335297 121991.304688 306.351959 161624.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351837 PEPMASS=306.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C20H35NO/c1-2-3-4-5-6-7-8-9-10-11-17-21-18-16-19-12-14-20(22)15-13-19/h12-15,21-22H,2-11,16-18H2,1H3 INCHIAUX=ZVJGIQUMTWAAIP-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch2_P2_C9.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351837 SCANS=8810 57.07082 10047.894531 65.5532 7913.32373 65.567223 8121.082031 71.086166 28191.84375 76.568123 11776.87207 77.039703 10649.411133 85.101967 10322.783203 91.054787 35326.859375 92.553261 24260.236328 93.070374 153217.359375 95.049782 24983.785156 103.054527 72959.90625 103.668297 9206.738281 105.044342 10099.066406 109.076263 58202.398438 121.041801 12035.588867 121.046677 38097.089844 121.050819 38143.1875 121.064873 6677666.5 121.083183 39046.253906 140.037033 10369.083984 178.425949 10887.263672 186.221436 828461.25 198.221222 19642.699219 209.202438 8781.054688 212.237381 9574.418945 304.114624 10480.811523 306.207214 42913.667969 306.220947 33223.4375 306.278534 5337323.0 323.950958 9666.938477 END IONS BEGIN IONS TITLE=CCMSLIB00016351838 PEPMASS=267.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C16H27NO/c1-3-4-5-6-7-8-9-14(2)17-15-10-12-16(18)13-11-15/h10-14,17-18H,3-9H2,1-2H3 INCHIAUX=JWNNAKBQIHGIJO-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch4_P4_E3.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351838 SCANS=8811 51.068619 21436.894531 53.039471 44899.984375 55.055119 2180497.75 55.057499 38270.363281 55.059101 43308.945312 55.746712 23984.978516 55.859821 29959.414062 56.05019 36822.453125 56.617271 24896.140625 59.061192 95042.234375 60.04517 68732.992188 67.05497 29266.525391 69.070587 554313.3125 69.074112 57260.976562 69.373497 24379.875 70.065903 74536.78125 75.051712 56637.84375 75.055992 1275163.625 84.081337 132380.9375 84.092934 28189.605469 85.076683 38120.425781 87.047958 39058.058594 87.050392 72543.742188 87.05584 2129892.0 89.071388 70804.039062 92.550163 103302.734375 95.086082 363253.09375 96.081322 59670.277344 97.101601 2569459.75 97.110878 45022.171875 101.064247 42479.292969 101.07132 2029043.375 109.101501 147487.375 110.097008 68708.96875 112.112358 738160.75 124.10321 30576.214844 124.11219 749541.25 125.120079 54962.453125 126.1278 714065.4375 127.086403 163559.390625 129.129471 60562.640625 129.138672 925567.0 141.138535 1600941.125 152.143234 86059.765625 166.144577 80055.835938 166.158859 1780105.125 169.133667 83482.070312 171.118881 70793.484375 171.149017 11759943.0 171.178894 50367.007812 180.174805 96351.640625 183.149124 1070543.5 185.164673 52207.320312 197.201141 62950.0 208.205826 1263178.0 223.216766 42680.417969 224.224915 84284.804688 225.232147 1481409.75 267.183044 148195.015625 267.242737 17170970.0 267.289062 57351.929688 267.302612 107285.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016351839 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-11(2,10(14)15)12-7-8-5-3-4-6-9(8)13/h3-6,12-13H,7H2,1-2H3,(H,14,15) INCHIAUX=NQHRLNPHUUMUPZ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351839 SCANS=8812 58.06599 33497.40625 63.16008 2643.600098 66.004623 3060.786865 67.547562 2685.812988 75.026978 6249.809082 77.03923 3396.338379 79.054848 6180.98877 85.493149 2389.386963 86.060547 46341.285156 87.044601 96143.65625 87.050034 4448.063965 90.343117 3000.073486 91.054443 3235.681641 92.548103 5540.63623 92.554283 8756.852539 97.076622 3432.808105 99.072777 4300.838379 104.052757 4473.785645 104.056793 4371.712402 104.07093 1135893.375 104.085182 7091.780273 106.887192 2924.24585 107.049423 1054397.875 137.765411 2896.012939 138.186417 2986.825195 184.864548 3878.963623 193.103668 2649.742188 198.973022 2879.940918 210.096786 10970.801758 210.112122 304211.3125 210.143524 5654.16748 210.19632 21544.476562 210.220581 4676.501465 END IONS BEGIN IONS TITLE=CCMSLIB00016351840 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-11(2,10(14)15)12-7-8-5-3-4-6-9(8)13/h3-6,12-13H,7H2,1-2H3,(H,14,15) INCHIAUX=NQHRLNPHUUMUPZ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351840 SCANS=8813 51.016022 1396.427368 58.063122 2475.949219 58.065941 41642.410156 59.749939 1656.552734 67.03878 1494.570435 75.027107 6031.282227 79.054848 4104.414062 84.540092 1703.968506 91.772583 1515.820312 92.550613 8941.109375 95.049171 2302.489502 104.053146 8339.423828 104.0709 508834.0 107.049393 424302.9375 122.06002 2106.239258 123.043457 1693.138794 129.455658 2008.036499 131.117889 3496.565186 147.320404 2338.929199 151.075256 3641.975098 164.106995 2485.082031 165.054779 3378.440674 192.102264 4588.336426 192.129593 21216.755859 195.767914 1841.090088 210.094849 3033.080566 210.112244 42924.664062 210.145096 2351.263672 210.195267 2275.159424 210.221756 2679.774414 END IONS BEGIN IONS TITLE=CCMSLIB00016351841 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccccc2O)CCCC1 INCHI=InChI=1S/C13H17NO3/c15-11-6-2-1-5-10(11)9-14-13(12(16)17)7-3-4-8-13/h1-2,5-6,14-15H,3-4,7-9H2,(H,16,17) INCHIAUX=MOPBETBYAFPRHP-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351841 SCANS=8814 56.01342 11890.432617 56.608101 11259.245117 57.058201 8980.617188 67.055367 37435.417969 70.004013 11396.845703 74.491081 10162.474609 79.054703 57520.800781 79.212189 11390.454102 79.217308 11872.754883 81.928543 13422.393555 84.081322 3553259.75 89.773621 11267.37207 90.750664 10387.967773 92.550873 62089.992188 95.0494 16043.736328 107.030167 21827.414062 107.034653 33795.746094 107.037666 52253.835938 107.049393 7273234.0 113.059753 14715.53418 114.091461 85489.679688 120.812866 15997.428711 126.103271 15831.948242 130.065979 105493.25 130.07045 126033.851562 130.086197 18819802.0 130.102432 67940.570312 130.106827 128505.34375 131.117737 223522.265625 138.594177 11465.445312 142.08728 16953.732422 166.19313 13323.964844 172.169373 16182.463867 190.122971 50650.21875 195.110626 42957.277344 236.127625 1707535.375 236.211166 51320.171875 237.15889 34524.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016351842 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccccc2O)CCCC1 INCHI=InChI=1S/C13H17NO3/c15-11-6-2-1-5-10(11)9-14-13(12(16)17)7-3-4-8-13/h1-2,5-6,14-15H,3-4,7-9H2,(H,16,17) INCHIAUX=MOPBETBYAFPRHP-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351842 SCANS=8815 51.143131 33997.839844 63.62027 43329.640625 67.055023 58435.007812 79.054764 64773.703125 84.081367 3950973.5 84.085388 48021.070312 86.641319 43255.949219 92.548363 76691.609375 92.55439 110796.75 96.26313 45882.730469 107.049431 8467717.0 130.086227 22483598.0 130.106018 150852.109375 136.353394 41597.625 142.481018 49063.082031 152.135162 51280.714844 166.85495 57575.253906 229.107208 52059.316406 236.127792 2600088.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351843 PEPMASS=184.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCS INCHI=InChI=1S/C9H13NOS/c11-9-4-2-1-3-8(9)7-10-5-6-12/h1-4,10-12H,5-7H2 INCHIAUX=DLSROANYZWWDGW-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351843 SCANS=8816 57.872768 375965.375 58.419022 362659.9375 61.008259 623443.75 61.01144 10089297.0 77.03952 1623454.75 78.037819 88688488.0 78.047112 659844.5625 79.054703 3864924.5 92.55291 983042.75 95.049477 2172196.75 105.044579 816997.4375 107.021378 800472.6875 107.0494 609309632.0 107.064507 4028928.5 107.081421 912158.25 123.526749 461833.40625 167.052216 8375302.0 184.078842 44466824.0 184.091248 681778.9375 184.123062 524396.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351844 PEPMASS=184.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCCS INCHI=InChI=1S/C9H13NOS/c11-9-4-2-1-3-8(9)7-10-5-6-12/h1-4,10-12H,5-7H2 INCHIAUX=DLSROANYZWWDGW-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351844 SCANS=8817 51.973751 218931.921875 57.513008 202737.328125 61.011452 4643147.0 69.549187 245932.375 77.039398 945756.5625 78.037849 49835028.0 79.054802 1728386.75 92.54985 462200.40625 92.554604 335475.71875 95.04966 1085689.75 99.086197 244180.21875 105.044983 378220.90625 106.706772 245970.28125 107.017212 373116.25 107.03434 1820454.0 107.037643 1613015.25 107.049454 307634816.0 107.064819 1890211.5 124.075989 333532.6875 129.408371 333729.90625 152.48584 260763.28125 167.052216 4810197.5 184.078903 28656042.0 184.095947 364778.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351845 PEPMASS=228.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccccc1O INCHI=InChI=1S/C10H13NO3S/c12-9-4-2-1-3-7(9)5-11-8(6-15)10(13)14/h1-4,8,11-12,15H,5-6H2,(H,13,14) INCHIAUX=LWZPGEVSGQRDMZ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351845 SCANS=8818 51.926571 227109.875 55.653919 222922.59375 58.993259 245723.859375 58.995972 1077970.5 59.709229 273762.59375 62.991131 297522.78125 69.451233 270479.9375 76.022247 5284352.5 77.039497 867859.5 79.05481 1870232.125 86.990509 1284952.875 92.553818 356455.5625 94.668213 269035.125 95.049492 1035808.8125 105.000778 7476929.0 105.007553 538161.1875 107.016869 548784.0625 107.034439 1319876.125 107.037682 1542944.875 107.049423 239565456.0 122.003708 342339.6875 122.009232 931265.9375 122.012848 1283339.875 122.0271 197747696.0 122.045731 1338652.625 211.042358 1656189.5 228.06842 9625929.0 228.089752 564344.875 END IONS BEGIN IONS TITLE=CCMSLIB00016351846 PEPMASS=250.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccccc1O INCHI=InChI=1S/C10H13NO3S/c12-9-4-2-1-3-7(9)5-11-8(6-15)10(13)14/h1-4,8,11-12,15H,5-6H2,(H,13,14) INCHIAUX=LWZPGEVSGQRDMZ-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351846 SCANS=8819 54.064541 1493.897705 54.306419 1651.928345 55.078091 1479.349243 55.286259 1906.34729 58.33564 1959.004517 62.98243 3125.51123 63.935848 1586.537476 71.982712 5680.927246 72.931419 1831.650146 73.688477 1732.009521 74.145897 1929.810669 85.018967 4588.678223 92.549797 4352.290527 112.437737 1853.854858 113.395973 1926.795288 126.982643 3817.489746 129.031067 131794.03125 129.041077 2439.316162 144.00885 396972.75 147.041733 4850.694824 162.019577 2097.14502 164.775574 1821.18689 182.045364 2633.822754 190.112 3708.59375 204.065201 2325.679688 222.074707 3666.356689 232.059982 5321.339844 250.050354 86980.039062 250.150955 3664.250488 254.612 2114.406494 END IONS BEGIN IONS TITLE=CCMSLIB00016351847 PEPMASS=181.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccccc1O INCHI=InChI=1S/C10H16N2O/c11-6-3-7-12-8-9-4-1-2-5-10(9)13/h1-2,4-5,12-13H,3,6-8,11H2 INCHIAUX=YTJQAZCOJLLHNN-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351847 SCANS=8820 51.17672 7794.390137 55.832909 10042.870117 58.065941 888819.4375 65.56089 8698.829102 70.610527 11948.005859 75.083633 25243.125 75.092323 4408802.0 77.039421 22880.441406 77.635681 9831.944336 79.054787 34637.410156 80.409721 9694.750977 87.087357 9670.416992 87.092247 34515.445312 92.550827 13678.344727 95.049721 21284.53125 107.03421 41695.734375 107.043678 72964.148438 107.04937 6046381.5 124.075867 13098.102539 127.057159 8978.710938 159.344315 9071.629883 163.079376 28303.947266 164.106766 811045.8125 165.556686 9910.614258 169.120377 10229.422852 177.491486 10339.819336 181.133179 3486451.5 181.165985 18839.847656 183.941116 10675.753906 185.973816 9987.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016351848 PEPMASS=181.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccccc1O INCHI=InChI=1S/C10H16N2O/c11-6-3-7-12-8-9-4-1-2-5-10(9)13/h1-2,4-5,12-13H,3,6-8,11H2 INCHIAUX=YTJQAZCOJLLHNN-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351848 SCANS=8821 54.28508 1542.1604 57.546421 1516.297363 58.065762 6213.578613 60.08152 8595.705078 71.616707 1523.600342 75.086067 2343.832275 75.092331 214659.484375 75.095909 2867.683838 79.054733 2409.002686 87.092178 55556.738281 92.550613 3040.575195 94.065613 5097.849121 95.049561 44975.359375 107.049377 304648.25 109.093452 15159.053711 113.201897 1791.31604 120.280762 1743.028198 122.050812 3399.260986 122.060081 173221.015625 127.103561 8499.337891 127.139954 5681.837402 139.08638 28444.779297 154.15062 27777.425781 169.401978 2266.048096 181.094452 20685.310547 181.133331 54730.910156 181.159058 9233.591797 END IONS BEGIN IONS TITLE=CCMSLIB00016351849 PEPMASS=198.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccccc1O INCHI=InChI=1S/C10H16N2O/c11-6-3-7-12-8-9-4-1-2-5-10(9)13/h1-2,4-5,12-13H,3,6-8,11H2 INCHIAUX=YTJQAZCOJLLHNN-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351849 SCANS=8822 50.450298 171815.421875 52.81282 190736.078125 62.948151 187542.546875 64.636253 200639.609375 72.045059 404289.625 72.081581 681350.875 73.783867 206986.390625 75.018257 592624.375 75.026962 113976592.0 79.054848 917901.375 85.076538 3143600.5 92.053307 28083574.0 92.553146 945492.25 95.049553 657141.6875 107.02095 290510.84375 107.034737 717256.75 107.037697 787282.9375 107.041557 501408.3125 107.049393 119820824.0 114.091476 5432383.5 114.098969 436742.15625 137.107407 338287.3125 139.122757 8138659.5 145.122009 222041.328125 150.090546 232291.203125 156.149368 637044.125 180.148697 219702.0 190.878525 211580.765625 198.09462 19759222.0 198.112381 347217.875 198.123627 566351.625 198.159836 101993648.0 198.198059 740970.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351850 PEPMASS=309.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccccc1O)C(=O)O)NC INCHI=InChI=1S/C15H24N4O3/c1-16-15(17-2)18-9-5-7-12(14(21)22)19-10-11-6-3-4-8-13(11)20/h3-4,6,8,12,19-20H,5,7,9-10H2,1-2H3,(H,21,22)(H2,16,17,18)/t12-/m0/s1 INCHIAUX=WAFQVPHQLRMWSM-LBPRGKRZSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351850 SCANS=8823 61.073349 2054.375244 66.09552 2112.530029 75.026993 660002.8125 75.035721 4082.928223 76.030251 4363.286133 77.039589 2522.526611 79.05513 3083.080322 80.0709 2017.771484 80.222572 2001.405884 82.010521 2253.086914 83.597748 1850.289429 92.053337 287615.90625 92.551308 6081.443848 95.049232 3247.024902 95.078087 3335.499268 97.076317 6040.151367 104.052933 7557.70752 107.049423 449960.0625 108.052856 9380.803711 159.080719 3325.681396 173.096725 4701.90625 194.170319 2392.36499 198.094513 1512785.875 198.132706 11836.874023 199.098068 44143.722656 200.091064 2899.953369 203.149536 14822.748047 212.328461 2553.147705 238.835281 2162.804932 243.254044 2504.172363 253.669449 2219.155762 309.309448 25081.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016351851 PEPMASS=309.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccccc1O)C(=O)O)NC INCHI=InChI=1S/C15H24N4O3/c1-16-15(17-2)18-9-5-7-12(14(21)22)19-10-11-6-3-4-8-13(11)20/h3-4,6,8,12,19-20H,5,7,9-10H2,1-2H3,(H,21,22)(H2,16,17,18)/t12-/m0/s1 INCHIAUX=WAFQVPHQLRMWSM-LBPRGKRZSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351851 SCANS=8824 52.812092 25695.494141 70.065773 114649.429688 72.081268 62905.886719 79.060493 26852.322266 88.087463 490680.15625 92.551201 111784.0 97.073738 97761.242188 107.049316 126349.9375 112.305092 28678.876953 114.102333 48561.105469 115.110451 46841.414062 116.070824 712907.0 117.855118 33105.695312 133.097321 51225.933594 142.133423 46813.675781 158.092346 384363.65625 158.128601 745776.5625 159.160217 174359.921875 185.138351 32344.734375 186.122055 38259.785156 202.140717 29730.619141 203.112518 35002.75 203.118225 105858.523438 203.15004 10974699.0 203.189148 74252.421875 222.110962 50435.308594 309.191498 599262.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351852 PEPMASS=309.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccccc1O INCHI=InChI=1S/C15H24N4O3/c1-17-15(18-9-5-7-12(16)14(21)22)19(2)10-11-6-3-4-8-13(11)20/h3-4,6,8,12,20H,5,7,9-10,16H2,1-2H3,(H,17,18)(H,21,22)/t12-/m0/s1 INCHIAUX=ZFTGVCLNIQHPSF-LBPRGKRZSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351852 SCANS=8825 61.073349 2054.375244 66.09552 2112.530029 75.026993 660002.8125 75.035721 4082.928223 76.030251 4363.286133 77.039589 2522.526611 79.05513 3083.080322 80.0709 2017.771484 80.222572 2001.405884 82.010521 2253.086914 83.597748 1850.289429 92.053337 287615.90625 92.551308 6081.443848 95.049232 3247.024902 95.078087 3335.499268 97.076317 6040.151367 104.052933 7557.70752 107.049423 449960.0625 108.052856 9380.803711 159.080719 3325.681396 173.096725 4701.90625 194.170319 2392.36499 198.094513 1512785.875 198.132706 11836.874023 199.098068 44143.722656 200.091064 2899.953369 203.149536 14822.748047 212.328461 2553.147705 238.835281 2162.804932 243.254044 2504.172363 253.669449 2219.155762 309.309448 25081.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016351853 PEPMASS=309.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccccc1O INCHI=InChI=1S/C15H24N4O3/c1-17-15(18-9-5-7-12(16)14(21)22)19(2)10-11-6-3-4-8-13(11)20/h3-4,6,8,12,20H,5,7,9-10,16H2,1-2H3,(H,17,18)(H,21,22)/t12-/m0/s1 INCHIAUX=ZFTGVCLNIQHPSF-LBPRGKRZSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351853 SCANS=8826 52.812092 25695.494141 70.065773 114649.429688 72.081268 62905.886719 79.060493 26852.322266 88.087463 490680.15625 92.551201 111784.0 97.073738 97761.242188 107.049316 126349.9375 112.305092 28678.876953 114.102333 48561.105469 115.110451 46841.414062 116.070824 712907.0 117.855118 33105.695312 133.097321 51225.933594 142.133423 46813.675781 158.092346 384363.65625 158.128601 745776.5625 159.160217 174359.921875 185.138351 32344.734375 186.122055 38259.785156 202.140717 29730.619141 203.112518 35002.75 203.118225 105858.523438 203.15004 10974699.0 203.189148 74252.421875 222.110962 50435.308594 309.191498 599262.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351854 PEPMASS=357.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O6S/c18-12-4-2-1-3-9(12)7-16-10(14(20)21)5-6-13(19)17-11(8-24)15(22)23/h1-4,10-11,16,18,24H,5-8H2,(H,17,19)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=SFHWEDFWBFWIDB-QWRGUYRKSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351854 SCANS=8827 58.99596 64146.011719 62.766449 49671.726562 76.022141 461945.75 79.054527 78941.65625 84.039879 60652.792969 84.044891 1367441.125 86.990433 96803.585938 92.548286 71129.101562 92.55407 109741.570312 95.049637 55117.332031 102.055367 102858.226562 105.000839 508681.15625 107.0494 6138126.0 122.027077 15058796.0 122.045197 83453.65625 128.790588 41354.0 130.049805 6792675.5 142.032043 1030013.9375 142.049103 262222.59375 148.06012 125771.570312 160.285385 34440.054688 168.254379 45552.011719 170.026703 159426.15625 186.893204 42205.371094 187.053741 102928.257812 188.037384 3275471.75 190.086136 37050.460938 205.063782 323549.53125 216.032639 137582.953125 233.058441 504644.21875 234.042633 4250475.0 236.091171 838972.75 236.113403 65869.703125 251.014801 186734.109375 251.069153 24339748.0 279.470856 35031.003906 311.104614 69841.390625 321.95224 42459.046875 357.110687 4150310.75 374.686096 37857.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016351855 PEPMASS=357.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O6S/c18-12-4-2-1-3-9(12)7-16-10(14(20)21)5-6-13(19)17-11(8-24)15(22)23/h1-4,10-11,16,18,24H,5-8H2,(H,17,19)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=SFHWEDFWBFWIDB-QWRGUYRKSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351855 SCANS=8828 60.355381 2048.310791 71.404213 2085.060059 84.044952 9188.647461 90.977173 18749.537109 107.049438 38133.609375 108.052292 1961.08728 122.027107 83666.023438 130.049728 33502.414062 139.443192 2338.431396 142.03183 3992.846436 142.049759 2257.954834 158.963898 2720.648682 188.036896 18424.457031 220.933853 14078.882812 227.990234 2669.703369 234.042404 22531.673828 236.090668 4298.286621 241.126144 2422.754395 243.112961 2456.369873 251.06926 130310.4375 261.100647 2261.341553 288.920624 9685.891602 288.986755 4714.290039 289.019928 143689.6875 357.110718 25196.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016351856 PEPMASS=379.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O6S/c18-12-4-2-1-3-9(12)7-16-10(14(20)21)5-6-13(19)17-11(8-24)15(22)23/h1-4,10-11,16,18,24H,5-8H2,(H,17,19)(H,20,21)(H,22,23)/t10-,11-/m0/s1 INCHIAUX=SFHWEDFWBFWIDB-QWRGUYRKSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351856 SCANS=8829 68.26149 29278.041016 80.130096 13803.359375 92.547653 31751.689453 92.55381 56328.824219 110.021408 41167.128906 113.629066 13367.098633 126.982079 23344.494141 129.031326 41332.15625 144.008835 2209012.5 151.047699 59329.359375 152.00647 38382.140625 152.031662 5216871.0 152.057526 45383.597656 158.813477 13706.292969 168.009323 30565.746094 170.042053 215119.140625 174.049896 14384.154297 175.052917 31406.972656 177.063385 45448.789062 193.057953 24866.361328 203.042908 14953.918945 210.019485 21806.503906 221.053329 158969.21875 228.029846 60144.90625 237.030258 140424.171875 249.160431 34015.589844 255.040527 1973833.75 256.02417 261498.203125 258.073181 193439.546875 272.91861 18841.154297 272.989868 84457.859375 273.003418 87016.679688 273.051025 13459368.0 273.100403 64660.242188 273.112762 85768.960938 288.102142 14032.708008 379.09259 601825.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351857 PEPMASS=286.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1ccccc1O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO6/c15-6-9(12(19)13(20)11(18)7-16)14-5-8-3-1-2-4-10(8)17/h1-4,6,9,11-14,16-20H,5,7H2/t9-,11+,12+,13+/m0/s1 INCHIAUX=ATUYIADFAXVNHR-WKSBVSIWSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351857 SCANS=8830 60.0452 88833.710938 62.982441 13572.893555 72.045067 182543.25 79.054916 15215.12207 84.044983 116504.25 85.028877 53054.554688 86.015297 18624.833984 86.06031 11343.099609 89.190269 6363.757324 89.420052 6833.359863 90.977089 21381.199219 92.553398 11551.979492 96.044762 31274.201172 97.028862 9305.101562 98.060387 30646.447266 102.055313 36007.125 107.049423 1727397.5 114.055107 27124.339844 115.038841 7981.652344 119.048897 8477.746094 126.046387 8184.408691 126.054993 117878.46875 127.038948 48936.464844 131.049042 22977.570312 131.05838 6058.285645 132.066315 7834.55957 144.065399 460288.0 145.049454 42209.496094 148.075546 263082.75 159.043503 14205.058594 160.074341 7442.904785 161.059677 74664.789062 162.047729 33871.625 162.053406 25549.939453 162.075867 5009551.0 162.098373 30516.423828 162.10379 39602.363281 162.111771 11850.365234 170.18985 38030.75 171.193726 41123.734375 180.006271 55194.945312 180.08638 701764.0 190.086624 21126.617188 203.07019 55413.234375 207.411911 6994.625977 208.961029 8182.140137 221.080276 56232.457031 232.097031 8758.074219 241.028351 6944.47168 250.106934 27518.498047 268.058838 9181.209961 268.117523 2022707.625 268.176544 10420.386719 286.127991 892786.5625 286.32962 10232.424805 END IONS BEGIN IONS TITLE=CCMSLIB00016351858 PEPMASS=308.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1ccccc1O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO6/c15-6-9(12(19)13(20)11(18)7-16)14-5-8-3-1-2-4-10(8)17/h1-4,6,9,11-14,16-20H,5,7H2/t9-,11+,12+,13+/m0/s1 INCHIAUX=ATUYIADFAXVNHR-WKSBVSIWSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351858 SCANS=8831 51.179878 1676.792603 73.133583 2209.169189 82.026817 19557.845703 85.169502 1925.439453 92.552483 7723.985352 96.43351 2566.495361 112.037132 27677.316406 113.021072 24693.837891 124.918091 2014.877075 129.031036 177537.8125 143.031372 254107.265625 147.041382 4383.841309 157.855988 2406.166748 188.067947 150239.546875 188.085175 5321.277832 202.068268 813164.0 217.239471 2412.434326 218.077454 5234.414551 225.277527 2289.200195 243.095169 2530.426514 297.261169 2072.894775 302.758698 2542.187988 308.109833 86451.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016351859 PEPMASS=414.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C17H23N3O7S/c21-13-4-2-1-3-10(13)7-18-11(17(26)27)5-6-14(22)20-12(9-28)16(25)19-8-15(23)24/h1-4,11-12,18,21,28H,5-9H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27) INCHIAUX=XAHYOFGRSJXFOF-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351859 SCANS=8832 58.995781 39338.082031 63.700081 7052.585449 65.161377 6083.821289 71.763687 7151.074219 76.015862 11785.639648 76.022202 835504.75 76.025833 14835.958984 76.028519 9835.969727 76.039864 8258.019531 77.020798 6377.970215 79.054733 10421.099609 84.044907 100695.28125 86.990738 14969.09375 89.833359 6618.884766 92.54789 14712.779297 92.554062 23787.539062 93.238731 6616.875488 102.055473 8663.077148 107.0494 1027855.5625 114.055382 15492.045898 116.016609 231015.0625 116.848503 8291.451172 124.076027 11419.386719 129.011246 8382.161133 130.04985 418960.75 141.048523 7189.241699 142.032043 158656.484375 142.049469 96121.90625 144.011246 352506.21875 145.059814 12346.222656 146.02713 24531.78125 161.038071 15588.963867 162.010986 29634.392578 162.021667 2324860.5 162.049454 12456.111328 170.026825 149858.578125 179.016373 21131.800781 179.035797 38810.890625 179.048203 3623251.5 182.062927 9121.352539 187.053329 76167.695312 188.037766 16543.470703 199.053528 33214.089844 205.063736 27732.675781 215.047989 124087.710938 216.03186 33804.886719 227.048218 38063.25 233.05864 1088218.875 236.091385 270498.90625 236.116043 8100.708496 245.05864 292073.0 272.068542 14512.412109 273.054535 34624.03125 290.079529 90883.023438 291.06369 220565.4375 308.062805 36904.472656 308.090363 2645421.0 339.100952 18954.673828 414.132324 539458.875 426.286102 9710.827148 END IONS BEGIN IONS TITLE=CCMSLIB00016351860 PEPMASS=436.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C17H23N3O7S/c21-13-4-2-1-3-10(13)7-18-11(17(26)27)5-6-14(22)20-12(9-28)16(25)19-8-15(23)24/h1-4,11-12,18,21,28H,5-9H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27) INCHIAUX=XAHYOFGRSJXFOF-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351860 SCANS=8833 50.18528 3733.599854 50.7229 3335.324707 67.066483 3824.203857 78.320267 3913.550781 82.516373 10106.581055 92.551483 18283.298828 98.021606 19153.255859 134.026398 6297.896484 144.00885 14784.96582 151.047638 27845.933594 152.031647 130606.632812 161.068588 5336.785156 167.041794 29383.546875 170.042557 6282.643066 174.049957 232207.6875 175.053391 8972.290039 176.013611 20931.992188 184.003555 39961.257812 191.041946 26664.195312 201.030151 752077.375 203.042831 21439.990234 205.058121 34255.960938 209.053238 5951.077148 217.057556 15236.243164 219.364594 4381.699219 220.003906 11065.716797 221.054459 8715.454102 223.075058 9178.327148 224.078247 5728.786621 228.029587 5812.089355 237.03006 105671.351562 237.052261 8461.711914 239.062775 12777.660156 249.047729 7482.66748 251.063187 20097.398438 255.040573 101426.640625 256.024628 53115.164062 258.071686 6142.033203 267.040436 18360.140625 273.050812 57058.859375 278.07431 65773.898438 279.057861 43238.976562 285.026276 4513.035156 285.050934 324914.46875 286.082336 7190.164062 295.036255 13626.445312 296.084869 24016.634766 310.024963 12440.53418 312.061707 408171.9375 313.00766 4655.541016 313.045746 378728.40625 313.083313 9829.445312 329.967499 13840.588867 329.990997 41552.261719 330.00708 36408.417969 330.072357 5598144.5 330.137268 27353.068359 330.154846 39254.257812 362.234253 4985.487793 436.114227 100202.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016351861 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1ccccc1O INCHI=InChI=1S/C11H15NO3S/c13-10-4-2-1-3-8(10)7-12-9(5-6-16)11(14)15/h1-4,9,12-13,16H,5-7H2,(H,14,15)/t9-/m0/s1 INCHIAUX=RECFEZIATZUQRM-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351861 SCANS=8834 51.02383 82313.71875 55.324261 89125.289062 55.527382 80394.5 55.794891 85492.976562 56.05035 702764.125 60.664261 85302.554688 64.239594 110658.679688 68.23217 108368.289062 68.466652 96040.226562 73.011414 313749.375 77.039413 154178.671875 79.054688 617371.125 90.037689 27325226.0 92.550148 405316.6875 92.555733 183713.703125 95.049599 271393.65625 97.671356 93090.242188 102.055206 224018.453125 107.049408 70778640.0 107.064484 451350.28125 118.032227 18477424.0 119.016243 126695.078125 135.996826 230888.75 136.020828 758362.25 136.025726 503476.96875 136.042542 119756456.0 136.064178 750040.3125 136.076065 166558.71875 136.082962 192889.265625 136.094086 132312.703125 136.103333 1154195.125 242.064972 386995.71875 242.084229 8389319.0 242.144302 754140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351862 PEPMASS=264.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1ccccc1O INCHI=InChI=1S/C11H15NO3S/c13-10-4-2-1-3-8(10)7-12-9(5-6-16)11(14)15/h1-4,9,12-13,16H,5-7H2,(H,14,15)/t9-/m0/s1 INCHIAUX=RECFEZIATZUQRM-VIFPVBQESA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351862 SCANS=8835 54.731659 1426.084351 56.507481 1573.565308 61.396999 1687.555664 65.141029 1593.59082 80.864197 1760.401123 82.979988 1941.253906 86.353416 2054.734863 92.551117 5900.52832 129.03096 37619.300781 140.014114 3469.319336 158.024445 149705.671875 158.037857 3849.792725 160.07547 2839.547119 219.138336 2616.268799 246.15033 3136.203857 264.066498 25037.208984 264.242767 8562.762695 END IONS BEGIN IONS TITLE=CCMSLIB00016351863 PEPMASS=139.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNCc1ccccc1O INCHI=InChI=1S/C7H10N2O/c8-9-5-6-3-1-2-4-7(6)10/h1-4,9-10H,5,8H2 INCHIAUX=LSQVLWRLMQMLGV-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351863 SCANS=8836 60.764332 1945.907104 61.715061 1693.728638 62.607979 1616.926025 67.644577 1465.66626 77.039177 6997.628418 79.054764 21939.898438 92.552589 3076.15918 94.065666 2937.489746 95.049553 32361.755859 97.0765 2174.481201 98.079559 4803.931152 105.045174 3858.30249 107.021187 3592.593506 107.034187 15186.853516 107.037659 11911.679688 107.049408 2435112.5 107.064751 15617.758789 109.076271 12820.932617 109.14904 1898.97168 110.073097 4388.087891 110.079521 51670.628906 114.14991 2391.76123 122.060112 63485.898438 124.082787 4081.042725 136.43161 2014.79541 139.050568 2633.791504 139.087601 41435.644531 139.106171 128532.382812 139.123474 4720.633789 155.148224 1953.293945 END IONS BEGIN IONS TITLE=CCMSLIB00016351864 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1O INCHI=InChI=1S/C13H17N3O/c1-16(7-6-12-8-14-10-15-12)9-11-4-2-3-5-13(11)17/h2-5,8,10,17H,6-7,9H2,1H3,(H,14,15) INCHIAUX=PRLOERZJBJEIKR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351864 SCANS=8837 55.935101 105682.257812 68.050079 157838.765625 71.433884 114830.265625 79.054626 237320.140625 81.045303 154933.0625 82.053452 153518.40625 92.549698 262067.53125 96.068367 177694.875 97.07637 2087275.875 107.049393 21213622.0 109.076263 32111306.0 122.569321 129444.015625 126.072083 372321.8125 126.083321 1541889.375 126.102608 242054032.0 126.117554 914221.5625 126.122131 1743352.75 126.127586 624079.875 126.138733 320450.1875 136.075714 173448.65625 138.102524 2008671.75 232.144073 20411768.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351865 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1O INCHI=InChI=1S/C13H17N3O/c1-16(7-6-12-8-14-10-15-12)9-11-4-2-3-5-13(11)17/h2-5,8,10,17H,6-7,9H2,1H3,(H,14,15) INCHIAUX=PRLOERZJBJEIKR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351865 SCANS=8838 52.277191 115012.53125 54.208118 112235.367188 54.234539 124503.835938 62.327099 141684.09375 67.046783 123856.3125 79.054909 167733.828125 81.045776 207757.703125 83.149857 157907.515625 84.785957 124395.882812 92.551888 182341.578125 96.068626 317587.0625 97.076424 2067987.625 107.049423 19563648.0 107.594963 142998.359375 109.076286 29724320.0 121.896767 151888.578125 126.066933 260927.59375 126.077568 552855.25 126.083473 1643094.0 126.102631 232763456.0 126.117599 788233.875 126.122177 1535329.125 126.127647 566275.75 136.075394 402735.78125 138.102554 1681934.375 164.956268 212621.796875 232.144119 21301252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351866 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1O INCHI=InChI=1S/C13H17N3O/c1-16(7-6-12-8-14-10-15-12)9-11-4-2-3-5-13(11)17/h2-5,8,10,17H,6-7,9H2,1H3,(H,14,15) INCHIAUX=PRLOERZJBJEIKR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351866 SCANS=8839 68.050461 417038.8125 69.969177 301369.03125 79.055008 750839.8125 92.548073 451668.0 92.553146 1478957.5 96.068253 478910.34375 97.076424 5741556.5 107.049431 53946948.0 109.076302 81867424.0 117.72966 418045.09375 126.066307 800864.25 126.08342 4106180.0 126.087334 3564859.25 126.102654 565548736.0 126.117813 2595937.5 126.122169 3529927.5 126.127586 1635887.25 126.133087 795454.6875 126.144257 819230.0 136.075745 563609.625 138.102646 4351133.5 232.120514 1052597.625 232.144135 43033004.0 244.869888 409455.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351867 PEPMASS=232.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1O INCHI=InChI=1S/C13H17N3O/c1-16(7-6-12-8-14-10-15-12)9-11-4-2-3-5-13(11)17/h2-5,8,10,17H,6-7,9H2,1H3,(H,14,15) INCHIAUX=PRLOERZJBJEIKR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351867 SCANS=8840 58.64679 214767.625 63.835232 278160.375 64.757736 219031.296875 67.432007 246944.796875 82.053513 314339.46875 92.553253 941011.375 96.06855 323877.40625 97.076408 3842463.5 97.784081 250632.671875 107.0494 38421252.0 109.076279 60136428.0 115.445839 287533.96875 126.061882 451880.78125 126.083511 2733852.75 126.087387 2440033.75 126.102623 411178912.0 126.117592 1936816.875 126.122276 2717072.5 126.138588 503079.8125 126.147408 274551.6875 136.075409 595758.1875 138.102493 3477442.25 138.112137 335026.9375 232.144058 32346422.0 232.410706 284471.40625 233.348099 255989.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016351868 PEPMASS=254.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1O INCHI=InChI=1S/C13H17N3O/c1-16(7-6-12-8-14-10-15-12)9-11-4-2-3-5-13(11)17/h2-5,8,10,17H,6-7,9H2,1H3,(H,14,15) INCHIAUX=PRLOERZJBJEIKR-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351868 SCANS=8841 59.88282 2100.03418 74.055679 2186.918701 92.548531 4769.460938 92.554398 4655.754395 100.383217 1976.661011 102.03775 2846.13208 107.049438 34130.691406 109.076477 2521.693359 113.048073 2464.588867 114.091461 8720.174805 116.070717 7395.881348 123.126404 2279.101807 129.031204 19334.839844 131.117691 17322.082031 145.088943 3830.115234 148.043823 47805.71875 148.051865 2775.206299 148.05954 17696.683594 148.084351 2458834.0 148.108887 15941.90918 148.115662 5796.237793 148.136353 2834.998047 223.091507 3079.43042 237.108429 3640.295898 254.085251 16479.513672 254.125137 26872.824219 254.220398 3915.297852 END IONS BEGIN IONS TITLE=CCMSLIB00016351869 PEPMASS=276.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H17N3O3/c1-17-9-15-8-11(17)6-12(14(19)20)16-7-10-4-2-3-5-13(10)18/h2-5,8-9,12,16,18H,6-7H2,1H3,(H,19,20)/t12-/m0/s1 INCHIAUX=DXSLLEPQZNHTPL-LBPRGKRZSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351869 SCANS=8842 51.562141 36476.636719 52.77021 32741.705078 58.529881 34914.71875 59.061131 63748.703125 66.448677 37664.636719 68.05027 53823.125 73.019997 42138.601562 82.053177 50217.449219 83.060722 109680.242188 92.550613 130271.117188 95.060913 191902.3125 96.068588 4067357.25 96.074951 91598.875 97.067162 54256.023438 97.076401 4096667.25 97.08139 55951.566406 98.297607 41010.828125 107.049377 2559393.25 109.076263 6886565.0 110.063713 59881.128906 110.071457 1477030.0 111.422577 42205.773438 112.039597 73404.375 124.086967 7679801.0 125.070763 333651.3125 125.094788 6575721.5 125.104507 48123.207031 126.083069 227055.1875 126.102577 34921280.0 126.117439 233636.328125 126.121803 211114.640625 135.055435 67187.523438 136.0755 628071.0 138.10173 46552.375 141.065659 152535.5625 141.707932 51141.347656 152.081665 174062.0 153.065613 3314445.25 169.08432 81956.539062 170.061539 205022.40625 170.092148 33897120.0 170.115692 193189.59375 170.122375 187857.03125 174.091995 73851.28125 176.031219 44364.660156 180.065323 127636.09375 196.466309 56050.0625 215.117386 213796.640625 230.129074 48711.558594 232.120407 47582.347656 232.143982 1609145.75 238.680649 49975.863281 258.123077 122711.84375 271.518524 48913.0625 276.13382 27058738.0 276.157349 349748.28125 276.196136 147670.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016351870 PEPMASS=298.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C14H17N3O3/c1-17-9-15-8-11(17)6-12(14(19)20)16-7-10-4-2-3-5-13(10)18/h2-5,8-9,12,16,18H,6-7H2,1H3,(H,19,20)/t12-/m0/s1 INCHIAUX=DXSLLEPQZNHTPL-LBPRGKRZSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351870 SCANS=8843 51.88464 7638.257324 69.182739 9183.016602 87.757027 8056.376953 89.947197 8087.439453 91.308151 7666.73584 92.551781 37297.992188 96.005997 105373.484375 97.076073 26127.853516 107.049141 10825.402344 119.058067 243168.078125 129.031021 173227.0 131.057785 14898.652344 134.021332 17544.271484 147.053314 12496.975586 174.049927 103977.765625 175.047546 477902.0 175.059418 9794.959961 192.027283 34895.496094 192.037674 95571.101562 192.045731 50889.832031 192.074081 13614134.0 192.103073 86651.578125 192.110352 101409.429688 192.120468 24541.654297 202.047211 48852.171875 203.071228 9560.94043 210.084763 89030.179688 224.132507 10158.050781 233.100754 24252.400391 298.114502 45353.332031 298.345245 17546.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016351871 PEPMASS=198.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccccc1O INCHI=InChI=1S/C10H15NOS/c1-13-7-6-11-8-9-4-2-3-5-10(9)12/h2-5,11-12H,6-8H2,1H3 INCHIAUX=VMNACCKLQFBJPX-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351871 SCANS=8844 56.374538 307049.34375 60.00378 328498.84375 62.254971 321648.40625 63.44492 355850.0625 72.044907 376805.5 72.081306 483757.71875 75.018311 1296227.875 75.026993 202034016.0 77.039368 744863.75 79.054802 1478877.375 82.153923 312101.84375 84.611969 383920.5625 85.076561 3645330.0 92.053329 53076140.0 92.551857 1991774.25 95.049652 688943.5 104.05323 660250.125 107.034729 1178286.625 107.037659 1239766.125 107.049423 209458320.0 114.091438 6227990.5 137.107666 490023.65625 139.114609 263046.71875 139.122894 9618299.0 156.149231 607637.75 198.094589 33370466.0 198.113144 843766.875 198.121643 439360.21875 198.159851 122361960.0 198.198181 808888.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351872 PEPMASS=198.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccccc1O INCHI=InChI=1S/C10H15NOS/c1-13-7-6-11-8-9-4-2-3-5-10(9)12/h2-5,11-12H,6-8H2,1H3 INCHIAUX=VMNACCKLQFBJPX-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351872 SCANS=8845 52.3643 17363.429688 57.503849 19143.695312 71.031349 19697.259766 75.015747 33383.996094 75.018173 111135.109375 75.026993 16633914.0 75.038391 41444.054688 77.039177 39172.953125 79.054893 95404.25 92.053337 4510219.0 92.550056 36927.734375 95.049538 79438.117188 104.053108 39432.695312 105.822533 18747.621094 107.034363 114746.390625 107.049431 17117060.0 107.068649 21490.564453 107.080704 23893.636719 109.076111 27318.615234 111.8825 18286.681641 121.065102 49522.148438 152.081284 115567.210938 159.185638 35532.921875 198.094513 3607042.25 198.124115 127758.859375 198.159607 130070.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016351873 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccccc1O INCHI=InChI=1S/C13H20N2O2/c1-11(16)15-9-5-4-8-14-10-12-6-2-3-7-13(12)17/h2-3,6-7,14,17H,4-5,8-10H2,1H3,(H,15,16) INCHIAUX=AOKVWAQFYWIBIS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351873 SCANS=8846 55.239422 3275.287109 56.237839 3520.067871 61.48354 4031.357178 72.045036 13629.087891 72.081413 50474.617188 84.081238 25102.404297 85.084648 17934.541016 92.549309 4438.814453 92.554413 8322.701172 95.049561 4019.581299 95.40004 3602.10791 107.049438 461319.0625 107.06015 6219.619141 108.052856 48443.761719 114.091553 841216.3125 114.127853 24080.162109 130.086258 139445.96875 131.080109 6944.445312 131.090591 115570.226562 131.096542 12545.180664 131.117859 2814514.25 131.138062 19796.875 131.144577 6536.786133 131.154099 64172.351562 133.055801 4029.27124 134.059982 3930.779053 149.059464 36147.835938 155.521042 4202.044922 159.243393 4049.088379 160.576355 3869.917236 164.107605 8048.456055 183.609604 4402.543457 188.106262 8599.347656 192.116898 4445.04541 205.133774 19280.763672 237.133621 24926.923828 237.159271 622372.0625 237.197678 16650.193359 END IONS BEGIN IONS TITLE=CCMSLIB00016351874 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccccc1O INCHI=InChI=1S/C13H20N2O2/c1-11(16)15-9-5-4-8-14-10-12-6-2-3-7-13(12)17/h2-3,6-7,14,17H,4-5,8-10H2,1H3,(H,15,16) INCHIAUX=AOKVWAQFYWIBIS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351874 SCANS=8847 53.784081 219836.484375 69.408638 201773.65625 71.003967 201885.515625 72.045052 1977691.0 72.081444 6046006.5 78.1688 198126.28125 79.054863 439473.78125 92.548843 340000.46875 92.553963 480093.875 95.049507 261002.78125 107.049393 54989660.0 108.053101 360240.875 114.074982 754582.1875 114.091507 112101488.0 114.108147 850539.25 117.209221 231638.375 130.086227 925542.9375 131.080276 429347.9375 131.090866 1340453.875 131.097244 2035448.875 131.102127 1661035.75 131.117813 311755168.0 131.134277 1681010.25 131.138275 2317270.0 131.143997 594931.6875 131.161224 448356.15625 237.159271 59962660.0 253.44252 248245.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016351875 PEPMASS=259.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccccc1O INCHI=InChI=1S/C13H20N2O2/c1-11(16)15-9-5-4-8-14-10-12-6-2-3-7-13(12)17/h2-3,6-7,14,17H,4-5,8-10H2,1H3,(H,15,16) INCHIAUX=AOKVWAQFYWIBIS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351875 SCANS=8848 50.863579 1613.41272 50.994888 1977.56897 73.786011 1733.785522 92.550056 5583.272461 96.12352 1870.670288 107.049492 8057.935059 115.095963 2364.728271 122.835457 1775.749023 135.10733 3757.567871 148.96666 2087.833984 152.094543 2298.757324 153.099655 799037.4375 153.125031 5001.737305 171.051163 2194.273193 183.079865 3802.845459 206.124069 2090.373047 241.132156 13193.754883 253.358566 2171.314697 259.145355 7131.465332 END IONS BEGIN IONS TITLE=CCMSLIB00016351876 PEPMASS=182.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccccc1O INCHI=InChI=1S/C10H15NO2/c12-7-3-6-11-8-9-4-1-2-5-10(9)13/h1-2,4-5,11-13H,3,6-8H2 INCHIAUX=NSQMASCDUDDLNX-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351876 SCANS=8849 51.0242 130823.757812 54.451939 101840.851562 57.543549 101753.367188 58.065941 3108671.0 58.06871 202747.34375 61.868469 107183.914062 62.695751 110205.78125 67.877937 102748.390625 69.357071 111805.375 70.790039 95574.359375 76.067436 372756.375 76.07634 63335376.0 77.039642 327052.09375 79.054848 518803.90625 84.811562 138730.328125 86.096947 222357.71875 92.553093 232212.296875 95.049637 535102.125 97.076347 1655505.125 107.034317 623606.6875 107.043617 1217476.75 107.049393 101108256.0 107.068611 166032.859375 109.076233 1442423.125 116.963997 115034.484375 120.388893 129348.609375 122.060066 4506568.5 122.069023 156485.546875 126.102638 554637.9375 178.122421 132859.375 182.063446 4131872.25 182.079132 202259.078125 182.083023 136495.328125 182.117325 41386468.0 182.151703 180046.921875 182.164383 3791220.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351877 PEPMASS=182.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccccc1O INCHI=InChI=1S/C10H15NO2/c12-7-3-6-11-8-9-4-1-2-5-10(9)13/h1-2,4-5,11-13H,3,6-8H2 INCHIAUX=NSQMASCDUDDLNX-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351877 SCANS=8850 50.62772 126404.257812 58.063061 209242.96875 58.06596 5472812.0 61.011429 155129.578125 74.0606 141762.8125 76.067299 834137.4375 76.076347 111534344.0 76.087952 260548.984375 77.03965 431035.0 79.054779 1071806.5 89.743698 168753.21875 92.549026 290551.09375 92.554024 314386.625 95.049339 831831.75 106.56263 151996.328125 107.034241 1193691.5 107.043694 2316035.75 107.049408 176102032.0 107.077637 255111.34375 122.060112 5258366.0 122.069061 216845.25 129.534912 168346.09375 182.063522 5330604.5 182.08374 534577.4375 182.117355 83619920.0 182.150742 522169.625 182.160248 238273.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016351878 PEPMASS=182.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccccc1O INCHI=InChI=1S/C10H15NO2/c12-7-3-6-11-8-9-4-1-2-5-10(9)13/h1-2,4-5,11-13H,3,6-8H2 INCHIAUX=NSQMASCDUDDLNX-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351878 SCANS=8851 53.827438 68471.53125 58.065941 1770677.125 67.806976 61286.238281 72.103027 74730.742188 76.067513 133647.265625 76.076363 32075662.0 76.085609 229802.25 77.039436 181049.140625 79.054787 239673.125 84.544357 75219.625 92.552551 261336.796875 95.049988 118344.085938 107.034477 319373.40625 107.04158 205153.5 107.049431 49476092.0 122.060066 93385.78125 182.064255 167871.5625 182.117386 24175626.0 182.16272 176037.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016351879 PEPMASS=195.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccccc1O INCHI=InChI=1S/C11H18N2O/c12-7-3-4-8-13-9-10-5-1-2-6-11(10)14/h1-2,5-6,13-14H,3-4,7-9,12H2 INCHIAUX=HPEKBZXXBRQTGM-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351879 SCANS=8852 59.238071 43084.21875 60.441441 41468.503906 61.460251 42355.234375 66.86792 47125.398438 67.226173 42515.664062 70.065903 55386.316406 72.08149 20004972.0 72.089828 161500.375 79.054832 58547.9375 89.107841 4773813.0 92.548141 51812.59375 92.553329 73854.945312 107.043694 141001.875 107.049423 11001487.0 124.075851 384478.84375 128.823471 50879.773438 178.122421 10576803.0 195.149033 6590865.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351880 PEPMASS=195.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccccc1O INCHI=InChI=1S/C11H18N2O/c12-7-3-4-8-13-9-10-5-1-2-6-11(10)14/h1-2,5-6,13-14H,3-4,7-9,12H2 INCHIAUX=HPEKBZXXBRQTGM-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351880 SCANS=8853 55.05513 2194.570801 57.070789 2986.45752 57.5779 1865.440674 58.06625 1833.168701 59.06123 2132.726807 62.17263 1830.174927 65.835693 1662.707642 72.081467 63176.109375 72.085602 2160.111572 73.357872 1751.244141 74.097076 14459.923828 89.107841 299862.125 92.548607 3873.898926 92.554573 3695.86792 94.065483 5429.458984 95.049583 49917.46875 101.107697 69343.820312 107.0494 357556.625 109.064873 2338.502686 109.092842 2429.47876 122.060097 177153.53125 123.108841 2533.08667 139.086395 48450.445312 141.120163 3055.94873 141.155914 2102.019775 147.542084 2062.54248 167.344238 1895.772339 168.166763 8982.620117 171.985031 2352.035156 178.122528 27504.728516 195.053452 3522.19458 195.073654 4797.444336 195.110229 790724.125 195.148178 93065.101562 195.176758 3448.134766 END IONS BEGIN IONS TITLE=CCMSLIB00016351881 PEPMASS=195.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccccc1O INCHI=InChI=1S/C11H18N2O/c12-7-3-4-8-13-9-10-5-1-2-6-11(10)14/h1-2,5-6,13-14H,3-4,7-9,12H2 INCHIAUX=HPEKBZXXBRQTGM-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351881 SCANS=8854 50.482101 11413.369141 50.795639 9649.119141 55.055012 13624.266602 57.070721 17946.203125 59.101791 11021.745117 71.469978 13086.599609 72.081497 180144.171875 74.097076 183409.53125 77.039383 21907.099609 79.054817 19764.978516 81.370667 11154.21582 87.092117 35040.285156 89.107826 3573394.25 89.119141 16268.944336 92.552933 53955.0 94.065697 68415.09375 95.043472 29887.992188 95.049591 600999.5 95.054314 9534.759766 101.100937 32163.400391 101.107674 791173.6875 105.045341 21306.775391 107.049423 4350628.5 107.064308 26350.447266 122.06012 2311605.75 139.075623 30716.705078 139.086411 588953.4375 142.274231 11690.291992 142.315018 13232.785156 142.327133 12280.871094 155.883179 15001.035156 159.110397 11827.978516 195.110535 46667.046875 195.149063 904915.375 END IONS BEGIN IONS TITLE=CCMSLIB00016351882 PEPMASS=268.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H17NO3S/c1-2-7-18-9-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h2-6,11,14-15H,1,7-9H2,(H,16,17)/t11-/m0/s1 INCHIAUX=ZQVPIZVAHABDIJ-NSHDSACASA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351882 SCANS=8855 58.96154 16776.800781 65.122139 17636.199219 70.759941 17045.464844 71.630699 14546.892578 73.01133 1416963.375 74.006622 28525.634766 74.024834 22120.060547 77.316963 18348.041016 79.054817 34650.191406 84.824364 18643.685547 84.830467 16942.318359 88.977257 18678.636719 92.552307 40770.160156 97.076447 80089.523438 105.712303 18234.322266 107.049393 4520289.0 109.076317 173581.4375 110.767326 20871.945312 116.052917 64551.332031 120.011703 99189.484375 124.077713 24389.828125 124.087044 72526.25 125.095078 46054.421875 145.007935 103619.421875 145.01268 89339.398438 145.031601 13851991.0 145.05072 68434.398438 145.055389 96866.109375 153.06572 38903.007812 162.05806 7138839.5 184.557861 21108.332031 209.748703 21019.181641 224.191696 37168.386719 224.211761 426205.90625 225.850082 19452.248047 268.099579 547458.75 268.172913 33846.195312 268.201416 572165.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351883 PEPMASS=268.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H17NO3S/c1-2-7-18-9-11(13(16)17)14-8-10-5-3-4-6-12(10)15/h2-6,11,14-15H,1,7-9H2,(H,16,17)/t11-/m0/s1 INCHIAUX=ZQVPIZVAHABDIJ-NSHDSACASA-N PUBMED=Salicylaldehyde_Amine_batch5_P5_A5.mzML:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351883 SCANS=8856 58.9958 3109.684814 73.01136 332347.90625 74.006439 4931.149902 78.037697 5036.053711 79.054733 11714.472656 92.549812 12075.948242 92.554947 4238.270996 95.049583 6982.545898 96.277489 3586.482422 99.026489 3838.228516 103.359993 3501.390381 107.049431 1068159.875 114.091614 5951.308594 116.052727 8678.719727 120.011673 26327.503906 131.117767 12026.899414 133.034637 4621.748047 135.10759 10575.571289 145.007889 21344.052734 145.012604 13485.12207 145.031708 3122348.75 145.050766 21326.552734 145.055252 21073.519531 145.062347 8033.866699 159.08078 6738.837402 160.063461 4357.72998 162.058563 1908839.25 162.086334 9611.058594 162.096146 6025.800293 174.059402 8440.620117 184.078735 25933.453125 268.100372 176868.765625 268.239594 9102.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016351884 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-11-15-12(14(18)19)9-8-10-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=QKFYBXNAZRHIMJ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351884 SCANS=8857 50.491409 5680.081543 51.552341 6444.521973 51.66011 6016.086914 55.01902 12728.02832 56.050529 8288.199219 57.047981 12966.658203 57.070831 41886.488281 66.191689 6757.945801 68.549133 16464.273438 69.475677 7713.026855 70.065872 13512.841797 71.086197 62774.054688 84.081352 52384.214844 86.430443 6489.396484 88.811943 6338.800293 90.659851 6958.784668 91.608688 6544.184082 91.810722 6870.827637 92.551239 64680.832031 96.956467 7769.318359 98.060463 626873.4375 99.044357 40580.226562 100.075996 11606.580078 103.069473 7857.118164 112.075912 469542.78125 116.063004 8817.345703 116.070862 137995.3125 130.085968 43867.429688 130.158875 54224.066406 144.065414 876951.125 145.049316 27160.292969 156.174545 11691.231445 162.076096 56737.371094 168.174561 301342.8125 180.350571 8280.129883 201.865936 7703.993164 210.185043 377579.28125 211.179398 18766.496094 212.163498 8114.808594 214.18042 11916.462891 228.195572 4571809.5 228.242828 27174.148438 228.255508 12293.761719 256.190308 1000861.4375 257.185913 31960.392578 274.103973 15617.485352 274.138855 51470.964844 274.151367 37152.113281 274.200836 7544783.5 274.250214 48533.078125 274.262238 56617.78125 274.279968 22215.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016351885 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-11-15-12(14(18)19)9-8-10-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=QKFYBXNAZRHIMJ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351885 SCANS=8858 52.411129 25114.175781 55.018921 69714.757812 56.050598 36474.492188 56.750999 28069.507812 57.048229 59691.703125 57.070709 311510.125 57.443169 24009.443359 68.548866 101354.65625 70.065933 61349.1875 71.049797 56131.839844 71.086227 494497.59375 84.081322 417223.46875 92.547928 81242.984375 92.554237 126004.90625 98.06044 4177188.25 99.044487 315805.75 100.075897 47763.074219 112.075943 3118983.5 116.070824 867616.75 120.924797 72387.867188 127.03833 32288.091797 130.086227 256409.78125 130.159012 398582.9375 144.065414 6278378.5 145.049072 173854.953125 156.174103 42506.007812 162.075592 302758.28125 166.158249 37979.246094 168.163544 39359.488281 168.174438 2005358.125 168.189026 78004.835938 176.987091 41626.40625 182.19104 79168.210938 194.996902 67709.234375 210.185013 2535737.25 212.16481 90157.65625 214.179504 393881.65625 228.148361 180899.125 228.195572 30761934.0 228.231918 163563.859375 228.242798 198384.65625 238.179596 61048.804688 256.190308 6988372.5 274.085876 53572.414062 274.121307 117707.117188 274.13858 347846.0625 274.151428 241333.296875 274.200836 50523960.0 274.250336 345624.8125 274.262146 351622.6875 274.280304 127010.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016351886 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-12-18-13-11-15-9-10-16(19)17(14-15)20-2/h9-10,14,18-19H,3-8,11-13H2,1-2H3 INCHIAUX=OXZZYCXUNJEIHQ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351886 SCANS=8859 51.06731 32274.197266 65.039467 50319.054688 68.533577 36401.335938 70.05542 66476.46875 77.039177 43016.542969 82.654907 40010.890625 91.05468 1455913.875 92.551468 231108.484375 95.049622 1017494.8125 107.049103 61479.203125 119.036926 56331.597656 119.049278 3568411.5 119.05603 46241.882812 123.080383 274453.6875 130.158875 747143.1875 133.064957 48323.621094 136.051743 486806.9375 137.059616 538499.0 139.075134 103708.617188 142.158859 1235819.625 151.021332 66583.742188 151.03569 90224.671875 151.04985 437018.84375 151.055481 300341.15625 151.075226 60792340.0 151.095535 339415.21875 151.100494 422509.15625 151.107605 142807.296875 151.123016 99712.742188 156.17482 64706.15625 280.145111 68586.492188 280.162933 210484.765625 280.226685 29291634.0 280.276276 99497.039062 280.291168 182080.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016351887 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-12-18-13-11-15-9-10-16(19)17(14-15)20-2/h9-10,14,18-19H,3-8,11-13H2,1-2H3 INCHIAUX=OXZZYCXUNJEIHQ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351887 SCANS=8860 50.13813 32168.787109 57.671799 30109.166016 58.06583 72310.9375 70.055069 52794.105469 91.054672 855952.25 92.548073 92606.070312 92.55426 139989.984375 95.049637 372947.28125 119.049202 1705938.125 119.056396 30636.246094 123.080406 117320.625 127.271004 40037.386719 129.052704 39477.769531 130.158752 396262.9375 136.051498 264881.34375 137.059525 1695875.625 137.070145 71190.960938 142.158966 749860.875 144.174622 535482.25 148.219986 39504.464844 151.049805 211509.203125 151.055069 139509.984375 151.075195 31439600.0 151.10025 223752.625 151.107559 109313.195312 156.174362 734309.8125 156.642685 42293.492188 162.715286 44322.25 174.784515 44536.671875 203.163208 51109.335938 220.385681 39466.089844 280.163208 109205.6875 280.226624 18968422.0 280.291321 147457.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351888 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-12-18-13-11-15-9-10-16(19)17(14-15)20-2/h9-10,14,18-19H,3-8,11-13H2,1-2H3 INCHIAUX=OXZZYCXUNJEIHQ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351888 SCANS=8861 51.023972 3000.833008 60.98008 2907.511475 65.039497 5208.540527 65.975647 2617.740234 67.966209 3031.851318 70.055428 14294.636719 71.98278 32942.242188 72.424873 2877.910156 76.449387 2945.48584 79.055382 3342.645264 84.129013 3460.224609 86.015427 83916.554688 88.923149 2902.932617 90.977188 20711.496094 91.054703 233782.203125 95.043518 7302.052246 95.049599 131864.765625 95.054329 2461.043213 105.070297 5152.316895 107.049583 4438.458496 119.049278 478384.8125 123.080322 33797.855469 130.158875 95425.375 136.051682 69788.773438 137.059601 89520.75 139.075195 12622.679688 142.158936 160222.265625 144.174789 9152.626953 151.017502 5767.317871 151.028397 6691.04248 151.035599 11568.788086 151.042175 17930.748047 151.050018 48641.128906 151.055435 43519.007812 151.075226 7829849.0 151.095459 42226.753906 151.100754 55268.128906 151.107727 18477.757812 151.121857 3914.813721 151.129013 8947.057617 156.174362 17401.033203 224.163589 3410.904785 280.162781 40024.375 280.175476 33528.734375 280.226624 6330906.0 280.276642 27900.265625 280.291534 45199.816406 280.308716 16082.613281 280.327301 7737.561035 280.347443 4732.440918 280.361816 6742.637207 END IONS BEGIN IONS TITLE=CCMSLIB00016351889 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-2-3-4-5-6-7-12-18-15-10-8-14(9-11-15)17(22)19-13-16(20)21/h8-11,18H,2-7,12-13H2,1H3,(H,19,22)(H,20,21) INCHIAUX=AUHOJRZQYBBTJY-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351889 SCANS=8862 51.223721 8713.378906 55.846161 7799.731445 57.070709 58808.058594 58.041229 79178.898438 58.04438 18016.861328 69.070824 8689.363281 71.086304 61213.171875 71.089607 14484.71875 90.479797 8455.260742 92.050461 40980.984375 92.549667 31572.046875 94.065582 64396.683594 94.997589 9492.257812 105.05722 74630.890625 106.065193 69142.054688 119.037018 22252.931641 120.044487 1804773.375 120.051682 28125.861328 121.522408 11483.837891 133.053589 12827.199219 137.047226 16230.761719 161.120529 17151.849609 195.076447 330149.4375 206.189209 47174.753906 208.07756 12567.080078 230.471634 17159.091797 232.063797 25932.123047 232.092789 45521.015625 232.12088 221030.375 232.131287 192332.671875 232.169281 39225504.0 232.207245 200976.375 232.218292 260401.671875 232.23175 94279.585938 232.26059 43966.199219 289.19162 16453.648438 307.201019 1673629.0 307.229492 24867.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016351890 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-2-3-4-5-6-7-12-18-15-10-8-14(9-11-15)17(22)19-13-16(20)21/h8-11,18H,2-7,12-13H2,1H3,(H,19,22)(H,20,21) INCHIAUX=AUHOJRZQYBBTJY-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351890 SCANS=8863 56.37994 11563.537109 57.070709 135270.890625 58.041359 65430.574219 71.086304 152210.203125 92.050308 23335.113281 92.551888 21947.380859 94.065659 117194.117188 105.05851 39178.191406 106.06546 52674.488281 120.044518 3365595.5 120.08007 15493.328125 149.07103 16963.642578 195.07634 633364.125 195.905334 12515.056641 199.440216 12632.15625 206.190277 106146.640625 218.190353 33824.3125 232.068527 24745.984375 232.077637 14757.762695 232.093201 37180.589844 232.120758 172773.125 232.131638 140831.90625 232.169281 27473506.0 232.218033 156153.40625 307.201019 2774707.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351891 PEPMASS=307.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-2-3-4-5-6-7-12-18-15-10-8-14(9-11-15)17(22)19-13-16(20)21/h8-11,18H,2-7,12-13H2,1H3,(H,19,22)(H,20,21) INCHIAUX=AUHOJRZQYBBTJY-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:2563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351891 SCANS=8864 51.39418 1702.942505 54.94735 1708.630493 75.256233 1771.71106 83.658119 1673.812134 92.553551 2409.151611 112.123444 2003.477661 116.929878 2091.033203 120.044342 10832.564453 125.190338 1880.157715 132.785568 2097.630615 152.664703 1877.461548 232.169174 57871.269531 240.121338 2020.538574 287.065979 1963.844849 307.201477 2599.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016351892 PEPMASS=333.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-2-3-4-5-6-7-10-20-18(19(23)24)11-14-13-21-17-9-8-15(22)12-16(14)17/h8-9,12-13,18,20-22H,2-7,10-11H2,1H3,(H,23,24)/t18-/m0/s1 INCHIAUX=HSJQSRCLJOBZTF-SFHVURJKSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351892 SCANS=8865 51.015621 9036.132812 57.070679 11388.09375 60.045231 25102.230469 66.06514 4978.032227 66.261833 4604.32959 71.086243 27513.667969 74.024277 9404.222656 75.925407 5405.841797 84.850418 4565.078613 88.039841 335810.34375 88.044746 7506.618652 90.423843 5478.077148 92.548882 12914.043945 92.554764 11952.087891 115.054497 6478.291504 115.715912 4926.909668 120.080437 10592.758789 130.065598 5514.961914 130.159088 55163.8125 131.048584 9992.446289 132.0802 9172.308594 133.051956 9164.06543 134.059998 111001.8125 136.075668 9911.547852 146.060257 13889.642578 148.050842 23609.246094 148.056183 13894.996094 148.075516 3575978.25 148.099777 28820.814453 151.075256 12299.967773 158.059906 58025.148438 159.068008 22312.480469 160.039047 13803.927734 160.065033 8422.557617 160.075439 323621.46875 160.088898 12875.029297 162.054718 1497024.125 162.082474 8282.217773 167.047028 5203.42627 175.086472 5730.552246 175.498291 6209.592285 176.070496 13640.223633 185.450546 5312.032227 186.054855 117638.625 186.148636 689039.75 188.164932 5911.666016 204.065308 4093083.0 204.105209 26119.964844 222.491562 5218.595215 234.184998 23518.021484 254.282471 6291.708496 287.211212 115042.476562 333.216583 1132711.75 333.30014 8950.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016351893 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(16)17/h15H,2-13H2,1H3,(H,16,17) INCHIAUX=IEOXDRDWMKEMMG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351893 SCANS=8866 53.162312 15071.150391 55.055672 18924.490234 55.841492 17609.640625 57.070728 92922.953125 61.055641 42960.226562 61.058231 20879.978516 69.070587 365607.25 71.086227 190733.890625 73.065567 67507.59375 79.054863 47224.46875 83.960083 17177.179688 92.548058 28467.808594 92.553139 40237.074219 96.08107 54811.378906 97.065193 145667.3125 114.091553 1355161.625 114.097794 18424.361328 115.075867 159807.84375 128.107422 38197.359375 128.143631 38283.964844 130.158936 405270.4375 132.101913 123715.171875 163.237457 18535.775391 198.221466 82097.242188 208.205505 83705.328125 226.21611 2078680.5 244.174454 179391.015625 244.185349 100311.523438 244.22673 23670264.0 244.268173 148328.484375 244.279037 164430.703125 244.29306 59845.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016351894 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-2-3-4-5-6-9-12-15-13-10-7-8-11-14(16)17/h15H,2-13H2,1H3,(H,16,17) INCHIAUX=IEOXDRDWMKEMMG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351894 SCANS=8867 54.289532 141872.703125 55.053261 171002.171875 55.055672 310926.6875 57.068218 205809.921875 57.070759 1909919.875 61.055599 831916.875 68.209 153242.53125 69.070618 6293983.5 71.086243 2682105.75 73.065514 1038610.0625 75.124512 151116.109375 79.054832 945577.625 81.070679 168635.03125 90.67704 144718.546875 96.081291 1055056.875 97.065247 2745848.5 110.096031 217121.09375 114.091553 23890468.0 115.075523 2595204.0 128.106964 758319.375 128.143494 1286038.25 130.158997 7598160.5 132.101807 1775821.25 198.221176 746712.8125 208.205124 1611478.125 226.216171 33158562.0 244.14444 401969.125 244.159866 884828.625 244.174454 2599702.5 244.185303 1817215.5 244.22673 361185024.0 244.268326 2243463.75 244.278641 2682716.25 244.294296 803064.8125 244.307709 464446.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016351895 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-3-4-5-6-7-9-12-17-13-10-8-11-15(16(20)21)18-14(2)19/h15,17H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=DOICOPSVXBUVTC-HNNXBMFYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351895 SCANS=8868 53.301842 94617.789062 56.050251 133719.515625 57.070961 175267.828125 60.0452 389433.46875 66.616302 126092.875 67.055122 234045.59375 69.07061 206927.40625 71.086357 340796.90625 72.04512 251477.625 75.31044 571782.6875 75.885178 120421.710938 84.07093 269065.6875 84.081383 36991464.0 85.065369 1105337.875 86.096901 1770693.125 88.685867 113325.382812 92.548103 278933.6875 92.554283 481017.65625 95.049728 122072.40625 97.95562 140969.234375 98.097092 782415.5 102.091637 535286.75 108.930168 132793.25 112.075897 421331.25 113.06015 252051.53125 126.084229 94448.359375 126.091377 6339532.0 126.100792 255418.4375 128.071365 240934.21875 128.106979 1122121.25 129.102219 1643681.75 130.086243 23451310.0 130.158951 3735974.25 142.159103 633780.5 147.112869 253882.546875 153.100677 147191.578125 154.086365 818785.6875 157.134842 151834.890625 172.096481 3570768.25 182.190353 1829661.875 189.123657 274541.40625 196.168564 201083.03125 196.205841 43372380.0 198.221466 3650258.25 206.188354 141789.46875 213.232178 825228.6875 214.216385 7079599.0 222.56546 157652.109375 223.215942 955433.8125 224.200745 1127799.0 241.227066 23909080.0 242.210144 1020643.1875 257.258514 1577390.0 259.23764 22171766.0 265.226837 1733322.25 283.23642 858200.0 301.175781 1544337.5 301.248138 240759024.0 301.319824 1503410.75 301.398468 237876.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016351896 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-3-4-5-6-7-9-12-17-13-10-8-11-15(16(20)21)18-14(2)19/h15,17H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=DOICOPSVXBUVTC-HNNXBMFYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351896 SCANS=8869 51.45779 259517.109375 53.238079 266164.53125 57.07085 346880.5 57.358631 260530.953125 57.670071 274784.40625 60.045261 682472.625 62.362709 277544.59375 75.310638 779061.5 75.314293 312649.0625 84.081337 50617368.0 85.065323 1526234.5 86.096947 2619565.5 92.548813 989014.3125 92.555183 899647.0 98.096962 796245.5 102.091667 601994.4375 102.421318 320318.875 112.075821 566593.9375 113.060051 498901.03125 115.561203 373514.71875 126.091377 9892292.0 126.100761 499700.3125 128.106857 2016434.5 129.10199 2498454.0 130.078522 545796.8125 130.086197 33241744.0 130.159027 5152225.0 142.159164 997274.6875 154.086136 1605381.875 172.096542 5208804.0 174.506165 314698.15625 182.19017 2559865.5 196.205826 64967996.0 198.221436 4556986.5 199.497055 365256.9375 213.14093 342928.75 213.232391 987482.0625 214.216248 9405858.0 223.216873 1143510.375 224.200394 1560376.75 241.226959 38610372.0 242.209915 851415.5 257.258423 2420006.5 259.237549 35278588.0 265.226166 2859461.75 283.236176 1832719.75 301.175598 2469465.0 301.248047 404597536.0 301.319946 2571893.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351897 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-3-4-5-6-7-9-12-17-13-10-8-11-15(16(20)21)18-14(2)19/h15,17H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=DOICOPSVXBUVTC-HNNXBMFYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:4614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351897 SCANS=8870 53.692181 1624.995483 69.070557 2116.522461 76.289642 1909.140137 77.972504 1877.622559 82.840714 2228.07373 84.081398 44022.195312 85.065521 4293.077148 86.097076 3426.675537 92.550369 11469.208984 95.08606 3270.25708 109.101334 4590.101562 120.044083 2640.967529 126.091232 7146.393066 130.086456 25391.449219 130.158966 4910.956543 139.075806 2202.283691 144.081039 2428.018311 147.257751 2002.254272 163.585907 2048.505371 181.100143 2211.348145 196.205826 47673.734375 198.220825 3731.891357 214.216339 10182.077148 240.231842 100348.945312 241.227371 19604.519531 254.889877 2696.463379 259.237488 21179.408203 266.182312 2116.144287 266.219208 3750.26123 282.424286 2226.590576 283.263031 2360.865479 301.055084 2205.15918 301.096954 5135.765625 301.141693 5824.717285 301.217743 2288.694824 301.248596 97790.828125 301.285797 15873.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016351898 PEPMASS=248.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C17H29N/c1-3-4-5-6-7-11-14-18-16(2)15-17-12-9-8-10-13-17/h8-10,12-13,16,18H,3-7,11,14-15H2,1-2H3 INCHIAUX=GFOPLUYIKLYLKO-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351898 SCANS=8871 51.17757 11720.162109 53.955349 14293.708008 56.635761 13702.716797 57.07066 38084.054688 60.44902 12313.567383 61.881889 14325.782227 62.05825 25043.607422 71.086197 86422.554688 91.054718 5652120.5 92.550484 75714.9375 105.070122 114188.0625 116.09948 12960.446289 119.085663 3491800.25 130.148865 31268.443359 130.158981 1157683.125 130.16893 35662.621094 130.179276 17313.451172 130.424881 14216.853516 156.174927 150660.203125 180.450089 20004.679688 185.333084 16309.101562 192.662552 17377.132812 207.540436 15941.263672 248.236877 13180224.0 248.289963 85810.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351899 PEPMASS=353.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C18H32N4O3/c1-3-4-5-6-7-8-10-19-11-9-17(23)21-16(18(24)25)12-15-13-20-14-22(15)2/h13-14,16,19H,3-12H2,1-2H3,(H,21,23)(H,24,25)/t16-/m0/s1 INCHIAUX=PWXPDRIAALHYED-INIZCTEOSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351899 SCANS=8872 53.024929 359647.46875 60.509708 290275.9375 64.390846 278468.96875 73.365143 218609.3125 73.665298 224288.578125 82.349037 254018.625 83.060997 463241.96875 84.435341 280752.46875 85.619247 273728.40625 92.554001 656682.375 95.061172 460449.625 96.068497 2824394.25 97.076576 618533.8125 97.182617 242163.875 109.076271 37486720.0 124.08699 4171662.75 125.070473 324445.03125 126.102638 7012306.0 128.428833 292053.40625 142.158859 16487510.0 150.102524 3855555.5 151.08667 547079.75 152.081848 394277.03125 153.06572 11662568.0 156.174942 1902358.875 166.097198 3224257.0 168.112869 28806374.0 170.092163 35618068.0 170.189865 910662.1875 178.097824 347429.59375 180.112885 7077221.5 184.16893 317802.4375 194.078506 191866.453125 194.092194 11379997.0 201.195938 881835.25 202.180359 2391541.75 206.092133 700139.1875 212.102631 121818296.0 224.10257 39351228.0 291.252716 588792.25 295.779358 323260.15625 309.265442 1301245.125 353.163422 1033004.625 353.181702 806687.1875 353.254028 165563184.0 353.343719 1239161.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351900 PEPMASS=407.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C22H34N2O5/c1-3-4-5-6-7-11-14-23-18(16-20(25)26)21(27)24-19(22(28)29-2)15-17-12-9-8-10-13-17/h8-10,12-13,18-19,23H,3-7,11,14-16H2,1-2H3,(H,24,27)(H,25,26) INCHIAUX=NZICTJNFLOTMDG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351900 SCANS=8873 50.040272 552298.1875 57.068089 237294.1875 57.070709 2470275.75 57.07304 115829.804688 70.029701 220648.34375 70.854584 95317.40625 71.086243 7084431.0 71.089577 125585.734375 84.044952 3130370.0 84.082039 98711.125 86.80674 115133.273438 88.034592 247025.25 88.039833 3927444.25 88.04528 215369.359375 91.054733 2770195.25 91.060242 158756.453125 92.552803 126650.929688 101.81179 140583.390625 101.818573 88390.945312 102.055298 13142271.0 103.054916 163006.078125 113.132782 1648269.375 120.080902 20879854.0 121.064903 807894.5 123.937469 99734.070312 130.065033 360005.59375 130.159164 794697.3125 131.049164 631257.0 132.080627 238717.59375 138.289871 104063.695312 140.143158 4517497.5 140.154266 145829.75 148.075638 342538.75 156.174545 9886773.0 158.153473 695100.5625 163.075058 1774969.625 168.138123 1087458.5 170.153656 182819.03125 175.086319 661019.1875 178.086655 646769.625 180.101654 34362288.0 182.05954 145020.84375 182.153763 5656512.5 189.10202 953080.5625 190.086029 492955.25 192.101624 1457922.875 200.071625 1446619.0 200.092041 213431.09375 200.104034 322441.4375 200.115189 654993.3125 200.125748 1946772.25 200.133652 1628558.375 200.164291 236506000.0 200.195312 1065435.5 200.203018 1540573.875 200.214645 500795.0625 200.22496 214052.25 201.542313 119243.757812 217.097565 441106.3125 218.081345 479071.375 228.065445 203325.28125 228.184158 149135.90625 232.205643 200243.75 235.107697 314226.84375 246.075653 143729.640625 249.122665 1448266.75 259.21637 3290097.25 260.090607 686348.1875 278.101746 222385.890625 287.211243 36256808.0 301.226959 1185846.25 315.20639 278484.71875 319.23764 293492.5625 329.220154 861704.0 347.232269 47115024.0 361.249268 552836.875 375.222595 159710.78125 389.242584 2419708.25 407.14093 436213.90625 407.167297 262266.46875 407.253357 63721176.0 407.364136 429827.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016351901 PEPMASS=407.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C22H34N2O5/c1-3-4-5-6-7-11-14-23-18(16-20(25)26)21(27)24-19(22(28)29-2)15-17-12-9-8-10-13-17/h8-10,12-13,18-19,23H,3-7,11,14-16H2,1-2H3,(H,24,27)(H,25,26) INCHIAUX=NZICTJNFLOTMDG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351901 SCANS=8874 50.040291 290144.84375 57.06826 95908.695312 57.07074 1151433.125 71.086243 3356613.25 71.090172 163380.515625 72.604027 93055.601562 77.81456 106875.15625 84.044952 1466980.0 86.806557 101109.726562 88.039879 1912176.625 91.054657 1486669.625 92.550652 334174.40625 102.048264 202496.265625 102.05529 7021748.5 102.060951 109473.484375 102.062363 184329.140625 103.054871 124819.671875 107.83078 105112.8125 113.132828 818339.875 120.080887 11173513.0 120.087761 135812.671875 120.093422 153460.421875 121.064903 456791.40625 130.064011 129033.515625 130.159195 509437.9375 131.048965 446553.84375 132.080399 206383.015625 139.96434 117605.984375 140.143158 2526378.5 143.933899 103991.734375 148.052109 103956.757812 148.075363 266895.96875 156.174576 5896481.5 158.15358 349901.625 163.075134 1013396.25 165.05484 154114.171875 168.138275 616016.625 175.086319 359427.375 178.086014 362316.125 180.101654 19392586.0 182.153885 2779998.75 189.102249 492613.21875 190.08638 277290.1875 192.101959 680515.375 200.070282 735655.3125 200.114746 354145.8125 200.126236 917514.3125 200.133682 1004376.6875 200.164276 130839144.0 200.19519 510559.9375 200.203293 933359.125 200.236343 175227.4375 217.096695 194047.46875 218.080826 299804.0625 228.067383 209542.5 243.28743 231735.078125 249.12236 948354.75 259.216461 1903008.125 260.091064 291078.5625 287.211273 20359764.0 301.225525 646211.1875 319.238068 183919.703125 329.222412 464818.25 347.232208 29003636.0 361.248505 333377.3125 361.327362 154321.15625 374.990479 127990.5625 389.242249 1429008.375 407.253326 37615936.0 407.329224 1562071.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351902 PEPMASS=407.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Octanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C22H34N2O5/c1-3-4-5-6-7-11-14-23-18(16-20(25)26)21(27)24-19(22(28)29-2)15-17-12-9-8-10-13-17/h8-10,12-13,18-19,23H,3-7,11,14-16H2,1-2H3,(H,24,27)(H,25,26) INCHIAUX=NZICTJNFLOTMDG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:4629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351902 SCANS=8875 53.896851 2132.775391 57.070709 2357.718018 58.396851 1894.241211 71.055206 2013.187988 71.086128 6162.467285 75.555458 2448.427246 84.044899 3586.350342 87.48867 2075.452393 88.040047 4192.804688 89.545151 2790.977539 89.725273 2329.249268 91.055031 2620.860107 91.212379 2132.344971 92.552673 3035.547119 102.055183 14314.685547 105.232162 2671.939697 106.959351 2454.822266 120.081009 21938.732422 140.142914 4294.70459 148.636398 2864.349609 156.174362 8646.948242 180.101517 18284.587891 182.154327 5327.195801 200.145523 5829.357422 200.164368 182059.265625 223.06279 4241.506348 224.063889 5220.927246 226.042221 3590.713135 237.90625 2416.835449 238.548386 2387.026123 253.287659 2800.35498 259.216034 6648.245117 282.884338 3367.539551 287.211487 35694.492188 300.061981 3951.196777 318.832794 2938.279297 337.807678 2528.398438 338.802429 10012.581055 347.232025 27180.197266 356.813568 4407.141113 407.25296 50307.082031 407.329651 3331.398926 407.371796 2882.525879 END IONS BEGIN IONS TITLE=CCMSLIB00016351903 PEPMASS=339.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H30N4O3/c1-2-3-4-5-6-7-9-18-10-8-16(22)21-15(17(23)24)11-14-12-19-13-20-14/h12-13,15,18H,2-11H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=QGFYQXREPIUYBP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351903 SCANS=8876 52.10157 2043.345459 82.05336 5422.566406 83.06134 3843.419922 85.898651 2419.672607 86.055771 2658.466553 92.553139 3015.945312 94.308441 3125.513672 95.060623 14142.219727 110.071564 716908.6875 112.086662 4244.150879 130.159012 8014.933594 134.070709 3433.563232 136.087021 4722.839355 138.06604 12926.264648 142.158951 186305.953125 146.071228 5375.680176 151.074799 6527.311035 152.081726 462020.0 154.097961 3190.603516 156.076645 566684.1875 156.173691 3446.192871 164.081741 85691.234375 164.093765 1841.287109 180.060165 4728.47168 180.076523 191426.84375 180.093002 5086.727051 180.148331 2618.08667 192.076294 19939.982422 198.087143 571211.0 198.124695 9384.586914 202.179947 419480.84375 210.087097 268268.4375 293.233002 3725.248047 297.167236 3637.631836 339.238525 602823.875 339.270599 14417.15332 END IONS BEGIN IONS TITLE=CCMSLIB00016351904 PEPMASS=361.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H30N4O3/c1-2-3-4-5-6-7-9-18-10-8-16(22)21-15(17(23)24)11-14-12-19-13-20-14/h12-13,15,18H,2-11H2,1H3,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=QGFYQXREPIUYBP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351904 SCANS=8877 54.98016 2289.943848 79.441254 3101.2771 81.228401 2634.032471 83.010811 13599.053711 84.985474 2596.500488 90.303436 3171.646484 92.550613 8562.407227 95.010963 11057.796875 96.068657 13684.744141 110.071609 17012.072266 113.524147 2548.813965 132.05304 47142.964844 133.037247 44872.867188 134.068893 6057.983398 135.055115 4561.47998 142.158707 3087.890869 158.068634 5493.320312 160.047958 391935.125 174.063416 7562.177734 178.02623 10606.796875 178.058502 1183805.5 185.228333 4015.291504 201.074844 6663.866699 202.058121 9825.676758 203.549973 3467.044678 204.074707 4891.773438 206.151031 26143.958984 214.058792 3183.228271 220.068924 188895.640625 224.161758 726864.9375 224.207794 4443.458984 232.068954 582548.4375 235.776886 2854.936035 299.220642 21459.048828 315.213898 13194.286133 317.228699 4912.708984 343.209412 13079.762695 361.124878 8680.378906 361.219147 1757127.5 361.315033 14389.298828 END IONS BEGIN IONS TITLE=CCMSLIB00016351905 PEPMASS=288.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C14H29N3O3/c1-2-3-4-5-6-7-10-16-12(13(18)19)9-8-11-17-14(15)20/h12,16H,2-11H2,1H3,(H,18,19)(H3,15,17,20)/t12-/m0/s1 INCHIAUX=JCKOJCIQPRCGFE-LBPRGKRZSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351905 SCANS=8878 56.298019 58554.203125 57.068378 60644.140625 57.070881 198684.96875 62.248859 45679.175781 67.799149 155019.703125 70.065849 6498143.0 70.069321 118216.421875 71.086189 366884.46875 72.055428 62838.464844 75.034981 50825.050781 80.848244 58615.117188 84.081284 65801.601562 86.060417 70203.53125 92.548477 128535.789062 92.554733 194686.65625 97.07637 52357.199219 98.060364 304978.46875 113.071129 6607516.0 113.077301 108033.625 114.055298 867205.5625 115.08699 346908.9375 116.070793 1210421.875 123.834412 60895.710938 126.534554 55465.789062 127.086563 662790.125 130.148926 106774.101562 130.158936 3722280.75 130.166046 72857.796875 130.168823 76611.4375 141.065872 85145.617188 150.311035 58615.382812 159.076172 1234055.125 182.190109 4936344.5 192.308121 66209.59375 199.216934 84728.210938 209.201096 171267.296875 225.149506 142594.84375 225.195755 21299554.0 227.21138 7032979.5 228.195496 8833266.0 243.206223 75094.398438 245.221939 3352544.5 245.247528 144039.4375 271.087585 96759.171875 271.139771 383201.4375 271.201141 57467772.0 271.24826 299958.53125 271.262115 370468.8125 288.2276 22141810.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351906 PEPMASS=296.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C17H29NO3/c1-3-4-5-6-7-8-11-18(2)13-17(21)14-9-10-15(19)16(20)12-14/h9-10,12,17,19-21H,3-8,11,13H2,1-2H3 INCHIAUX=DFRIVUFOINJZCR-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351906 SCANS=8879 57.05854 34165.148438 57.070702 162090.078125 57.073238 31443.589844 58.065842 63807.441406 64.321037 30581.783203 69.551064 166634.875 71.086189 216313.859375 79.804657 36089.585938 85.283051 34596.296875 91.054642 50104.476562 92.548233 134848.921875 92.554787 158477.421875 107.049202 170813.515625 119.049347 49941.050781 120.080643 118203.039062 121.64711 38761.914062 123.044319 85747.015625 135.044083 352818.1875 137.059479 3700597.5 142.158936 209907.9375 144.174362 71958.921875 148.075455 158174.65625 149.059174 53365.074219 151.062347 124511.796875 151.075119 231658.390625 151.534348 37969.761719 154.158707 287766.78125 156.175049 78349.953125 165.077972 366367.625 166.085983 6558185.0 180.101593 4576239.5 181.072388 46724.761719 182.076218 40936.261719 183.078461 87483.007812 216.066238 44199.300781 265.394806 43152.800781 278.077393 76273.648438 278.111542 97325.523438 278.1297 216030.171875 278.147461 533061.5 278.162079 418008.9375 278.210876 73914376.0 278.261719 371211.53125 278.274231 478101.25 278.328369 71728.28125 278.361786 53417.339844 296.221344 10600807.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351907 PEPMASS=296.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C17H29NO3/c1-3-4-5-6-7-8-11-18(2)13-17(21)14-9-10-15(19)16(20)12-14/h9-10,12,17,19-21H,3-8,11,13H2,1-2H3 INCHIAUX=DFRIVUFOINJZCR-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351907 SCANS=8880 52.960999 3760.286621 57.070721 16194.303711 58.065739 6235.236816 60.306129 3743.008057 63.87907 4025.220215 66.290207 4387.12207 69.551224 17097.523438 71.086357 23682.005859 78.579353 4622.410156 91.054443 5494.89502 92.548561 9119.369141 92.554451 10151.540039 103.226936 5207.305664 107.04937 19689.208984 119.049263 11603.134766 120.080383 7440.685547 123.045151 5219.398926 126.725487 4820.984863 135.043884 49200.171875 137.05954 407658.96875 142.158905 23297.214844 144.174927 8312.584961 148.075516 16276.902344 151.062531 15690.290039 151.075272 58680.355469 154.158478 25774.828125 156.174225 10237.645508 165.078171 34388.660156 166.08606 686868.125 180.101624 487545.46875 180.11792 12546.524414 181.071762 5310.765625 182.076004 9774.582031 183.078674 14394.486328 198.713028 4874.973145 250.207321 17573.5 278.129639 22847.603516 278.147705 56062.027344 278.162445 42817.820312 278.187988 138031.84375 278.210938 7464361.5 278.26178 39166.800781 278.274261 46167.882812 296.182526 7861.588379 296.221375 1055501.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351908 PEPMASS=275.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N2O3/c1-2-3-4-5-6-7-10-16-11-12(17)8-9-13(15)14(18)19/h12-13,16-17H,2-11,15H2,1H3,(H,18,19)/t12?,13-/m0/s1 INCHIAUX=YQICQKQASUKYKI-ABLWVSNPSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351908 SCANS=8881 55.055161 138620.671875 56.050339 221600.140625 57.07082 66368.570312 59.301628 29115.316406 68.807121 42944.003906 71.086227 68314.257812 74.024277 182110.625 74.646927 26483.291016 82.065697 2509764.25 82.072906 38168.242188 83.049637 56685.464844 84.081383 850876.5625 85.064713 28850.792969 87.787537 28744.582031 88.039833 129355.09375 92.54998 96269.84375 98.096588 63734.160156 100.076073 3458101.75 100.081108 49039.128906 101.059807 104216.84375 103.481583 30857.328125 106.882698 28028.039062 107.830147 29226.820312 110.060333 33292.472656 114.091698 47982.152344 120.496017 35094.59375 122.385567 30463.779297 128.070618 9716283.0 128.772293 26771.513672 130.159027 1835723.0 130.169006 53776.367188 142.086304 126911.617188 142.15889 138516.109375 146.069046 53675.65625 146.080994 1914324.0 146.092911 49743.113281 156.174774 32885.289062 162.003571 28258.869141 162.392685 29578.896484 168.174545 428876.03125 182.190247 125001.132812 186.148788 239205.546875 194.189407 239586.953125 196.205719 621891.8125 205.237305 32508.5625 210.184616 75538.601562 211.216629 635755.9375 212.200592 1779519.25 214.216751 54382.65625 222.185898 36075.34375 228.193222 42388.144531 229.196823 33409.136719 229.204147 42317.378906 229.226868 377252.5 230.210983 477086.59375 239.211731 281066.78125 240.195343 3967868.25 257.221893 3439269.75 258.178192 61366.375 258.205933 1571328.875 275.170288 155656.71875 275.18219 103120.875 275.232513 24844034.0 275.28183 139097.703125 275.294525 191574.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016351909 PEPMASS=297.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N2O3/c1-2-3-4-5-6-7-10-16-11-12(17)8-9-13(15)14(18)19/h12-13,16-17H,2-11,15H2,1H3,(H,18,19)/t12?,13-/m0/s1 INCHIAUX=YQICQKQASUKYKI-ABLWVSNPSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351909 SCANS=8882 54.581951 4944.672363 55.114288 5200.445801 73.529419 5525.800293 74.302406 6201.745605 85.26857 5514.265137 89.40062 6138.831055 92.550247 14586.881836 116.751839 7339.894531 123.960243 6963.806152 137.059357 43183.253906 137.532684 6242.040039 138.063171 29917.316406 138.203339 6685.363281 150.040695 10730.765625 150.052399 140445.890625 151.074875 23604.974609 156.174561 144672.046875 166.0737 7335.281738 166.086273 55838.582031 167.08992 54977.582031 168.063065 61856.519531 176.065598 13745.105469 180.101562 30611.777344 181.105087 36908.785156 251.208755 32701.794922 253.22226 6676.35498 254.150436 18818.623047 261.193329 16947.894531 262.17746 24253.150391 279.208466 1249254.625 280.1875 28489.644531 283.457855 7163.51709 297.142975 30888.824219 297.214386 2023035.875 297.273315 8335.304688 297.281982 10439.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016351910 PEPMASS=275.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C14H30N2O3/c1-2-3-4-5-6-7-10-16-13(14(18)19)9-8-12(17)11-15/h12-13,16-17H,2-11,15H2,1H3,(H,18,19)/t12?,13-/m0/s1 INCHIAUX=SLEIVXOJHCSJCX-ABLWVSNPSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351910 SCANS=8883 55.055161 138620.671875 56.050339 221600.140625 57.07082 66368.570312 59.301628 29115.316406 68.807121 42944.003906 71.086227 68314.257812 74.024277 182110.625 74.646927 26483.291016 82.065697 2509764.25 82.072906 38168.242188 83.049637 56685.464844 84.081383 850876.5625 85.064713 28850.792969 87.787537 28744.582031 88.039833 129355.09375 92.54998 96269.84375 98.096588 63734.160156 100.076073 3458101.75 100.081108 49039.128906 101.059807 104216.84375 103.481583 30857.328125 106.882698 28028.039062 107.830147 29226.820312 110.060333 33292.472656 114.091698 47982.152344 120.496017 35094.59375 122.385567 30463.779297 128.070618 9716283.0 128.772293 26771.513672 130.159027 1835723.0 130.169006 53776.367188 142.086304 126911.617188 142.15889 138516.109375 146.069046 53675.65625 146.080994 1914324.0 146.092911 49743.113281 156.174774 32885.289062 162.003571 28258.869141 162.392685 29578.896484 168.174545 428876.03125 182.190247 125001.132812 186.148788 239205.546875 194.189407 239586.953125 196.205719 621891.8125 205.237305 32508.5625 210.184616 75538.601562 211.216629 635755.9375 212.200592 1779519.25 214.216751 54382.65625 222.185898 36075.34375 228.193222 42388.144531 229.196823 33409.136719 229.204147 42317.378906 229.226868 377252.5 230.210983 477086.59375 239.211731 281066.78125 240.195343 3967868.25 257.221893 3439269.75 258.178192 61366.375 258.205933 1571328.875 275.170288 155656.71875 275.18219 103120.875 275.232513 24844034.0 275.28183 139097.703125 275.294525 191574.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016351911 PEPMASS=297.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C14H30N2O3/c1-2-3-4-5-6-7-10-16-13(14(18)19)9-8-12(17)11-15/h12-13,16-17H,2-11,15H2,1H3,(H,18,19)/t12?,13-/m0/s1 INCHIAUX=SLEIVXOJHCSJCX-ABLWVSNPSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351911 SCANS=8884 54.581951 4944.672363 55.114288 5200.445801 73.529419 5525.800293 74.302406 6201.745605 85.26857 5514.265137 89.40062 6138.831055 92.550247 14586.881836 116.751839 7339.894531 123.960243 6963.806152 137.059357 43183.253906 137.532684 6242.040039 138.063171 29917.316406 138.203339 6685.363281 150.040695 10730.765625 150.052399 140445.890625 151.074875 23604.974609 156.174561 144672.046875 166.0737 7335.281738 166.086273 55838.582031 167.08992 54977.582031 168.063065 61856.519531 176.065598 13745.105469 180.101562 30611.777344 181.105087 36908.785156 251.208755 32701.794922 253.22226 6676.35498 254.150436 18818.623047 261.193329 16947.894531 262.17746 24253.150391 279.208466 1249254.625 280.1875 28489.644531 283.457855 7163.51709 297.142975 30888.824219 297.214386 2023035.875 297.273315 8335.304688 297.281982 10439.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016351912 PEPMASS=257.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C15H32N2O/c1-3-4-5-6-7-9-12-16-13-10-8-11-14-17-15(2)18/h16H,3-14H2,1-2H3,(H,17,18) INCHIAUX=MRGPRSOGPSOKBG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351912 SCANS=8885 57.070881 1187638.125 60.042641 638803.875 60.04525 3736036.75 64.313377 3612404.25 64.937119 592653.375 67.549713 587910.375 69.070557 5608949.0 70.99501 584367.25 71.086372 1672504.0 72.04512 16766176.0 74.924622 688856.0625 83.984734 665775.25 86.096977 68973304.0 92.552147 2243202.75 112.112862 1043530.5625 128.107025 114280456.0 130.158951 12062407.0 133.223663 729155.6875 142.15831 3497438.5 145.133423 5251474.5 182.190994 780270.0625 196.205536 4021398.5 198.221405 171680096.0 215.248962 3240476.75 255.242859 790932.625 257.201355 9943290.0 257.214325 5720517.0 257.258301 1436114048.0 257.302643 9657468.0 257.314392 9674719.0 257.331268 3214950.25 257.345917 1844039.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351913 PEPMASS=257.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C15H32N2O/c1-3-4-5-6-7-9-12-16-13-10-8-11-14-17-15(2)18/h16H,3-14H2,1-2H3,(H,17,18) INCHIAUX=MRGPRSOGPSOKBG-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351913 SCANS=8886 50.250759 40042.800781 51.319012 42160.203125 59.838921 43574.007812 60.045151 104505.726562 64.313309 129769.578125 69.070572 148134.34375 72.045059 531255.6875 78.43338 49792.703125 86.091759 107725.75 86.096947 2081915.25 92.552353 152421.296875 119.387543 46042.0625 125.90033 54125.996094 128.106949 3959619.0 128.1147 61567.570312 130.158707 367073.53125 139.191086 51187.65625 142.159317 104777.507812 145.13324 206776.03125 158.55603 53244.730469 196.2052 140608.328125 198.22142 5707960.5 215.248245 171690.25 241.690033 60585.335938 257.201569 390478.71875 257.214355 291955.1875 257.258179 57372108.0 257.303101 328066.65625 257.314606 405162.46875 257.329834 113589.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016351914 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-4-5-6-7-8-9-14-12(13(16)17)10-18-11(2)15/h12,14H,3-10H2,1-2H3,(H,16,17)/t12-/m0/s1 INCHIAUX=ZGHOUTUCZSMDLQ-LBPRGKRZSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351914 SCANS=8887 50.040428 160962.25 54.543018 57550.152344 56.047661 108687.796875 56.05035 1992470.625 57.070671 813752.5625 57.07325 87887.875 60.0452 190332.96875 62.437511 78989.046875 64.179047 64297.730469 65.045357 89875.0 69.070503 119041.15625 70.029488 157539.25 70.062134 125476.796875 70.065857 2657175.25 71.086273 1295117.5 74.0606 239108.671875 84.044853 333829.96875 88.039841 3825224.75 92.551697 488350.4375 96.327606 72285.882812 102.055359 1095509.875 103.039413 254774.125 106.050133 477123.375 114.850929 71183.039062 116.070717 166769.734375 123.457787 73144.085938 126.128227 97445.765625 128.143356 246484.390625 129.111176 93436.234375 130.049683 152143.40625 130.159241 570465.875 131.033859 5842413.0 131.184753 91338.632812 148.059921 192912.171875 154.158859 5173137.0 172.169357 6958314.5 182.153732 673654.5625 200.126144 511724.96875 200.164322 68653856.0 200.195312 305010.59375 200.203003 485372.6875 200.214127 155693.65625 200.225204 97284.085938 214.179916 6010065.0 215.400726 86598.164062 218.174835 10398134.0 242.174759 313089.9375 260.185303 37976484.0 260.230225 190817.9375 260.263977 1233629.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351915 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-4-5-6-7-8-9-14-12(13(16)17)10-18-11(2)15/h12,14H,3-10H2,1-2H3,(H,16,17)/t12-/m0/s1 INCHIAUX=ZGHOUTUCZSMDLQ-LBPRGKRZSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351915 SCANS=8888 50.040562 182825.203125 55.03648 103635.625 56.05035 3406187.5 57.068161 157732.984375 57.07069 1391337.625 60.045231 320701.03125 61.78693 109853.609375 65.04525 185544.703125 69.070541 250286.453125 70.029457 223445.21875 70.065857 3944709.0 71.086243 1683740.625 74.060707 301778.875 84.04483 644863.25 88.039787 5848291.5 88.045273 285870.59375 92.553993 377084.1875 98.097031 178295.046875 102.055389 1304865.5 106.049889 529306.75 116.070534 394848.65625 128.143204 395677.53125 130.158951 706842.875 131.033829 8631030.0 131.043945 256507.3125 145.642548 114044.476562 148.06015 180993.9375 154.145874 276857.34375 154.158844 7643466.5 158.096756 139011.890625 158.744751 166177.421875 172.169342 10482024.0 172.184814 169575.546875 182.153671 1168257.625 200.125519 736102.125 200.133362 577929.875 200.164261 103810712.0 200.194778 499313.5 200.202881 706880.6875 214.17984 9068091.0 218.174774 15554839.0 227.416489 124180.828125 242.174545 849099.6875 260.128296 439049.5625 260.185211 57275128.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351916 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C16H27NO/c1-2-3-4-5-6-10-13-17-14-16(18)15-11-8-7-9-12-15/h7-9,11-12,16-18H,2-6,10,13-14H2,1H3 INCHIAUX=MFAWYTRFOMOGGD-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351916 SCANS=8889 57.070671 37884.46875 57.072811 3775.04834 57.744251 4939.86084 58.050449 19592.898438 64.691353 4645.373047 65.012573 4436.875 71.086311 42038.433594 77.039253 7167.933105 92.547943 15197.916992 92.554283 28724.599609 93.070473 11945.265625 103.054916 21623.986328 105.070168 203238.625 117.06987 20963.404297 120.08091 1166311.25 128.630096 5706.218262 134.074799 6696.644043 134.096329 683899.125 151.593246 5518.050293 174.751678 5845.89209 206.190063 14792.607422 226.536972 5708.041992 232.115723 7611.282715 232.15712 47956.011719 232.168304 64608.171875 232.205627 7749728.0 232.244308 40245.789062 232.253891 51994.214844 232.295288 8870.770508 250.180405 49776.339844 250.21608 1357837.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351917 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C16H27NO/c1-2-3-4-5-6-10-13-17-14-16(18)15-11-8-7-9-12-15/h7-9,11-12,16-18H,2-6,10,13-14H2,1H3 INCHIAUX=MFAWYTRFOMOGGD-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351917 SCANS=8890 57.07069 3563067.0 58.050442 1505083.375 69.372963 244886.59375 71.086273 4885761.0 72.227074 276916.40625 76.516724 311402.28125 79.280457 335650.03125 81.74099 301588.34375 91.055252 483900.6875 92.550613 1019915.0 93.070328 794034.75 103.054352 2224477.25 105.07016 17622676.0 117.070061 1396154.125 119.073112 414156.8125 120.08091 105796424.0 134.096329 62588856.0 162.856796 370989.25 232.115417 553465.6875 232.143295 1703400.25 232.157043 4189378.25 232.167999 2760823.5 232.205658 629674944.0 232.243805 3993474.75 232.253738 4110724.25 232.268219 1482801.0 232.307877 530738.9375 250.216125 96219024.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351918 PEPMASS=254.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C10H24NO4P/c1-2-3-4-5-6-7-8-11-9-10-15-16(12,13)14/h11H,2-10H2,1H3,(H2,12,13,14) INCHIAUX=MSUDWZYJBSKJDE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351918 SCANS=8891 52.38913 119096.125 56.05072 131114.4375 56.112881 134404.8125 57.05825 136635.21875 57.070629 1204871.5 58.065971 939453.75 59.22517 116655.640625 71.086121 1059487.0 78.54274 129577.296875 80.209534 127483.65625 86.255539 142720.921875 92.547997 375392.59375 92.55442 718307.8125 100.577637 143016.46875 105.989243 140781.453125 155.241043 187762.125 156.118774 282626.78125 156.124008 158557.765625 156.147537 1756075.375 156.174561 271961664.0 156.201141 1754444.0 156.209045 680381.4375 156.223557 279748.3125 233.693192 169971.078125 254.151138 37094100.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351919 PEPMASS=276.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCOP(=O)(O)O INCHI=InChI=1S/C10H24NO4P/c1-2-3-4-5-6-7-8-11-9-10-15-16(12,13)14/h11H,2-10H2,1H3,(H2,12,13,14) INCHIAUX=MSUDWZYJBSKJDE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351919 SCANS=8892 50.74905 11622.27832 56.05022 36748.6875 57.07082 14918.802734 58.06591 11342.823242 66.99894 10878.143555 71.086311 14505.092773 74.618973 12216.178711 82.065773 82371.179688 83.069077 38143.804688 84.081421 52040.140625 85.084557 28880.763672 88.03994 19208.083984 91.083618 12464.641602 92.551239 76214.867188 100.076073 351411.875 100.082397 25458.119141 100.883919 12179.762695 101.073181 19981.880859 101.079292 185390.984375 120.948151 48638.273438 120.966217 6122472.0 120.984261 42369.230469 128.070572 89476.257812 129.074066 72377.75 130.158829 83656.773438 131.162354 98514.414062 135.384201 13386.499023 138.976288 102821.53125 143.08844 14780.37207 146.080719 79131.507812 147.08461 55609.6875 153.141312 11973.420898 156.148621 35487.464844 156.17453 6682986.5 161.99263 23002.074219 169.17836 16416.322266 174.184479 17144.113281 178.156464 45946.957031 183.194397 24655.591797 187.152176 52011.347656 195.193604 51160.578125 197.209259 59347.523438 198.221817 15776.486328 212.202789 13997.638672 212.21991 87903.789062 213.204254 112632.546875 228.195679 12321.875 230.200974 22493.769531 230.230637 53060.695312 239.07341 12027.416016 240.193817 17628.421875 240.215347 20724.675781 241.198792 794943.625 258.225189 191003.78125 259.209381 272443.46875 276.133209 845448.0 276.235718 2145688.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351920 PEPMASS=298.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H24NO6P/c1-2-3-4-5-6-7-8-12-10(11(13)14)9-18-19(15,16)17/h10,12H,2-9H2,1H3,(H,13,14)(H2,15,16,17)/t10-/m0/s1 INCHIAUX=NGRAVDWYVUBOMT-JTQLQIEISA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351920 SCANS=8893 50.04015 409877.8125 50.042141 109055.601562 56.050339 4359530.0 57.068199 149659.21875 57.070721 1310164.625 58.065781 318274.9375 68.925713 92008.359375 69.070534 330368.6875 70.029411 173035.9375 70.065826 4691644.5 71.086197 1356703.375 74.060707 204629.359375 81.551338 111846.109375 84.045036 672087.9375 86.797394 107962.210938 88.039803 5445933.0 92.550247 809782.5625 98.096413 116269.070312 102.055267 1660044.625 113.989067 137137.609375 128.143066 476832.34375 128.871384 115732.820312 154.158859 9022292.0 168.121948 133389.953125 182.153625 1366442.125 200.083008 154011.0625 200.125763 1157303.25 200.133453 1126081.625 200.16423 174906864.0 200.19516 854516.875 200.203003 1314430.25 200.213837 488340.03125 200.235275 177469.96875 252.134811 650182.8125 298.105652 285637.03125 298.140778 12475772.0 316.119232 131113.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016351921 PEPMASS=320.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H24NO6P/c1-2-3-4-5-6-7-8-12-10(11(13)14)9-18-19(15,16)17/h10,12H,2-9H2,1H3,(H,13,14)(H2,15,16,17)/t10-/m0/s1 INCHIAUX=NGRAVDWYVUBOMT-JTQLQIEISA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351921 SCANS=8894 70.623093 2070.137207 71.638527 2178.636719 72.564003 2202.859375 88.040039 2684.060059 92.553841 11007.839844 105.070229 3306.752686 120.080811 7369.749023 120.966263 711961.0 120.983856 4387.946777 121.065117 2433.834717 127.795708 2528.293945 134.096634 8203.739258 138.976685 16107.259766 154.159225 6780.210938 156.17453 31420.482422 161.992737 5190.186035 166.156754 12617.299805 178.156464 51424.039062 194.151581 10133.892578 194.167831 2413.321289 196.150208 1626.344482 196.16713 49458.933594 200.16452 49480.1875 222.101852 5688.785645 222.146225 929859.375 240.156647 8925.644531 263.173248 3615.163818 274.118652 4186.32959 302.283752 118647.34375 320.122742 88126.585938 320.202942 2834.193604 320.294067 8836.823242 END IONS BEGIN IONS TITLE=CCMSLIB00016351922 PEPMASS=312.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-9-13-11(12(14)15)10(2)19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10-,11+/m1/s1 INCHIAUX=OXMDJHKGIIJYJG-MNOVXSKESA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351922 SCANS=8895 53.543949 17705.332031 55.05518 3701.869629 56.047691 3832.663818 56.050331 71821.875 57.068111 7577.004883 57.07069 82634.054688 57.073059 2805.914307 58.06575 11553.661133 69.070557 22558.554688 70.065788 42243.96875 71.086197 163539.703125 71.090157 6881.780273 72.081413 49448.5 74.024521 3593.690674 77.140793 3261.534424 84.0448 12510.570312 84.081146 13414.205078 86.73748 3394.761719 88.076111 26822.347656 92.548767 11624.611328 92.55497 10956.457031 95.085732 4670.212402 97.402672 3212.900391 98.060303 38868.757812 98.496696 3446.665283 102.048264 7512.959961 102.055237 259144.046875 102.060692 3560.083008 102.062363 4357.344727 112.112228 13971.90332 112.338661 3630.080811 113.132538 14533.260742 116.070709 291801.40625 116.082703 5451.157715 126.128159 9610.889648 128.143219 17093.376953 140.143143 11612.759766 154.159515 4209.814453 158.153839 15405.678711 168.174377 846334.0625 170.189804 50562.277344 176.064987 7159.432129 186.148773 4105.975586 186.185349 25655.617188 196.169327 710633.5 212.666595 6066.32959 212.685059 6092.571289 214.07814 4821.258789 214.100311 7630.626953 214.124481 18449.355469 214.136841 53966.367188 214.14653 40453.636719 214.179718 7957818.5 214.213684 44489.375 214.222595 47425.074219 214.235184 20986.03125 214.260101 4994.984863 214.269928 7668.838379 215.692642 6247.767578 215.709518 7051.869141 233.087006 11718.305664 266.151672 12711.045898 312.15625 311809.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016351923 PEPMASS=312.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-9-13-11(12(14)15)10(2)19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10-,11+/m1/s1 INCHIAUX=OXMDJHKGIIJYJG-MNOVXSKESA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351923 SCANS=8896 51.930859 50858.082031 53.543991 332608.6875 55.05534 64163.566406 56.048 88300.890625 56.050331 1111158.75 57.068069 124220.710938 57.070702 1529025.25 58.06583 218095.6875 61.462952 63911.785156 69.070473 240572.828125 70.065826 611832.625 71.086212 2641742.0 72.081528 598962.625 84.044838 198868.0 84.081383 223680.09375 88.07621 493368.0 92.55381 161393.34375 98.060371 643696.0625 102.048447 135255.28125 102.05529 3660292.25 102.06057 59657.761719 109.101372 84162.617188 112.112411 137457.59375 113.132919 174975.953125 116.070732 4296543.0 125.793938 71564.125 126.127327 108201.148438 128.143341 242408.28125 140.143326 207244.109375 148.998077 71166.976562 150.409027 75055.3125 158.153671 232824.109375 159.445801 64355.328125 159.461426 76622.367188 168.1595 200511.09375 168.174423 12889288.0 170.190002 863424.9375 186.185104 388870.53125 192.203629 64983.464844 196.169403 10791297.0 214.090042 104732.3125 214.112335 197045.078125 214.124741 314929.21875 214.136932 948920.0625 214.146652 677799.75 214.179779 129633104.0 214.222778 717552.9375 214.259109 186424.453125 233.260803 73889.453125 239.344254 75824.257812 266.152649 160033.359375 312.12735 94028.773438 312.156372 4932546.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351924 PEPMASS=334.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-9-13-11(12(14)15)10(2)19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10-,11+/m1/s1 INCHIAUX=OXMDJHKGIIJYJG-MNOVXSKESA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351924 SCANS=8897 58.322189 3449.123291 59.039639 3897.303223 66.356369 3398.067871 71.086052 4900.583984 72.611137 3195.594971 77.817413 3205.270752 92.552567 22507.285156 116.071114 10404.929688 120.95726 7041.150391 120.966232 342777.6875 138.976013 5745.421387 148.075394 15569.272461 149.079224 14045.424805 151.075226 22815.921875 163.058029 5650.120117 167.070114 71381.59375 168.10173 8148.90625 168.174484 35864.222656 170.190353 38078.222656 173.076172 3797.110352 180.172028 164074.875 181.546509 3966.858643 186.184769 5035.84668 187.152359 4391.38916 192.17218 102396.859375 196.169159 30679.345703 198.183243 6462.78125 201.234268 4148.95166 204.06546 18259.976562 205.068741 21392.140625 208.166946 26784.0 210.182602 737087.125 214.17984 237935.40625 236.11232 21417.033203 236.123795 19304.316406 236.161743 3173980.75 236.211548 18523.958984 251.20961 4679.730469 254.17337 10650.588867 277.188812 13236.009766 288.132935 6532.696777 299.709625 4464.910156 316.298615 62002.59375 334.138275 303638.6875 334.22049 14716.40918 334.309784 44074.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016351925 PEPMASS=334.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C12H26NO6P/c1-3-4-5-6-7-8-9-13-11(12(14)15)10(2)19-20(16,17)18/h10-11,13H,3-9H2,1-2H3,(H,14,15)(H2,16,17,18)/t10-,11+/m1/s1 INCHIAUX=OXMDJHKGIIJYJG-MNOVXSKESA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351925 SCANS=8898 57.070572 2982.012451 58.06567 2881.878662 59.039631 5193.410156 64.135117 2321.722412 71.08609 4672.739746 92.552567 8249.168945 102.055298 6081.205078 116.070801 7698.556152 120.957207 7069.351562 120.966187 282883.375 120.972771 5439.441895 134.096146 3527.639648 138.976181 4322.565918 148.075241 9428.131836 149.079132 8880.267578 151.075272 4617.117188 162.054886 2957.315186 163.058167 4277.89209 167.069687 16868.035156 168.174469 32766.332031 170.190308 36512.851562 180.171997 120768.375 192.171967 75679.695312 196.169373 24046.595703 198.183075 3109.60376 204.06517 7399.147461 205.068451 12199.217773 208.16658 18998.359375 210.18251 594140.4375 214.179733 199651.21875 233.087219 21451.345703 233.19873 3151.811523 236.112183 16113.125 236.123749 15250.395508 236.161636 2512362.75 236.211533 15054.204102 251.209 6869.222168 254.171951 8820.689453 277.188263 11292.245117 288.134033 4836.178223 288.190094 3680.924805 297.174255 2639.698975 316.299255 35396.941406 334.138214 220633.25 334.309204 22798.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016351926 PEPMASS=374.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C17H28NO6P/c1-2-3-4-5-6-7-12-18-16(17(19)20)13-14-8-10-15(11-9-14)24-25(21,22)23/h8-11,16,18H,2-7,12-13H2,1H3,(H,19,20)(H2,21,22,23)/t16-/m0/s1 INCHIAUX=YJBNDSQTJRDVTJ-INIZCTEOSA-N PUBMED=Octanal_Amine_batch3_P3_A8.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351926 SCANS=8899 52.146778 2460.300537 53.403851 2026.146973 54.481369 2167.178467 57.070759 5250.343262 60.03656 2178.822266 66.550148 2907.193115 66.576309 2419.008789 71.086067 10781.149414 71.95385 2270.258301 79.636627 2358.046631 82.039909 3285.648438 82.432777 2827.44751 91.055298 4590.784668 92.552551 3898.584961 118.065353 35442.078125 119.049332 2796.862305 130.158936 42385.433594 136.075485 19035.810547 142.158463 4524.88916 150.090775 4072.276855 175.015213 5940.016113 186.148376 4006.455811 199.015198 311635.03125 201.030792 62118.375 203.00975 33751.460938 207.972061 3959.914551 216.041779 585528.9375 217.02562 110556.929688 227.009476 33742.804688 230.057434 77789.226562 230.079529 5552.234863 234.052109 11463.558594 235.036163 4982.977051 245.020508 45482.773438 248.2005 117935.34375 258.053497 3804.286133 262.047028 30376.523438 263.030121 7706.13623 265.101013 2643.424316 271.103455 3007.544922 280.057709 5434.322266 294.205933 12579.345703 309.727905 3110.450928 328.166504 1621569.125 328.24649 9331.225586 328.269836 5149.268066 334.167389 2929.386963 356.163055 4504.984863 374.172028 1439519.25 374.268524 6950.60791 374.374939 4117.970703 END IONS BEGIN IONS TITLE=CCMSLIB00016351927 PEPMASS=310.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Propanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C13H19N5O4/c1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9/h6-9,19-20H,2-5H2,1H3,(H2,14,16,17,21)/t7-,8+,9+/m0/s1 INCHIAUX=FRXROJLESXVKNY-DJLDLDEBSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351927 SCANS=8900 53.168461 11065.033203 57.034389 15441.28418 61.03022 8238.282227 69.034317 16766.908203 69.73423 8564.384766 70.588753 9564.34375 73.029007 17930.041016 77.536613 13067.172852 81.045036 20585.353516 84.952797 8923.569336 85.028954 25782.068359 92.553391 70927.734375 97.028954 20734.78125 101.329041 10160.328125 103.038811 10630.086914 110.07151 20429.380859 115.039146 29143.470703 116.106941 48529.28125 119.035347 18558.589844 122.024467 9958.423828 122.07135 355171.84375 122.080383 14504.285156 124.087013 653872.375 124.094398 10835.449219 131.050034 11442.623047 133.049393 45023.582031 135.054352 14892.839844 136.061615 445532.28125 138.693375 10567.819336 148.079361 22169.271484 150.094437 25990.507812 153.113998 16843.960938 156.059036 12457.154297 160.078705 48437.609375 162.091309 18336.443359 163.11467 115262.507812 164.118149 13874.484375 178.057465 22813.681641 178.066727 55679.203125 178.075806 151682.8125 178.083359 98145.96875 178.108521 21380460.0 178.134277 137183.6875 178.140778 147992.484375 178.150589 44060.757812 178.168549 17207.087891 188.109512 17903.355469 192.137924 23205.357422 219.00531 10405.736328 220.118408 23370.0 240.116241 26785.441406 269.112762 25300.341797 269.142639 863423.25 271.158447 204095.265625 283.17514 42438.550781 293.159668 14557.552734 308.170105 63808.394531 310.075378 25959.945312 310.150238 3850139.25 310.269623 20020.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016351928 PEPMASS=310.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Propanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C13H19N5O4/c1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9/h6-9,19-20H,2-5H2,1H3,(H2,14,16,17,21)/t7-,8+,9+/m0/s1 INCHIAUX=FRXROJLESXVKNY-DJLDLDEBSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351928 SCANS=8901 60.158581 1949.901855 66.091026 2383.649658 69.034264 2812.936768 69.328163 2151.310059 73.029037 3745.841064 85.029083 4355.581543 92.548882 2753.388428 92.553818 4800.143066 98.391197 2453.608154 102.344833 2147.203369 115.039093 6474.947266 121.940422 2321.912354 122.071114 5690.947266 124.086838 8058.374512 133.049179 10395.935547 136.061447 20317.783203 139.546387 2384.064697 144.803055 2753.513184 163.062408 2638.956787 178.057465 3818.670166 178.07608 11226.698242 178.083557 6755.628418 178.10849 1724663.125 178.141083 12262.581055 180.065201 3172.664062 206.153717 6238.270508 220.117935 4425.541504 269.141968 10378.833008 310.150146 527684.125 310.232422 7066.01416 310.272491 9765.692383 END IONS BEGIN IONS TITLE=CCMSLIB00016351929 PEPMASS=310.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Propanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C13H19N5O4/c1-2-3-14-13-16-11-10(12(21)17-13)15-6-18(11)9-4-7(20)8(5-19)22-9/h6-9,19-20H,2-5H2,1H3,(H2,14,16,17,21)/t7-,8+,9+/m0/s1 INCHIAUX=FRXROJLESXVKNY-DJLDLDEBSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351929 SCANS=8902 57.034302 131675.96875 71.049637 326834.28125 72.709297 102065.429688 73.029022 424468.96875 74.444603 88656.8125 78.674957 92354.046875 81.033943 279337.3125 88.07531 74490.789062 92.551086 700856.0 99.04435 1491362.625 100.066063 97555.703125 110.034897 213745.078125 117.046379 120263.757812 117.054771 4300995.0 121.26757 94814.648438 128.045609 474997.4375 134.046722 112907.195312 134.244171 94125.585938 135.029373 437856.5 138.905884 82979.226562 151.04924 108710.289062 152.044174 222924.453125 152.056534 5248355.5 152.065903 134835.8125 153.040482 951192.5625 177.077042 1032866.1875 178.108627 343031.59375 183.093979 91686.015625 194.025726 170167.3125 194.055771 351624.65625 194.066757 1201463.25 194.074341 1110430.5 194.103546 169631360.0 194.132294 767052.625 194.140625 1112054.875 194.151123 462082.28125 194.161438 239081.515625 194.171707 178718.859375 195.06897 137756.984375 195.087463 4668422.5 195.100983 140519.796875 201.597168 97139.570312 228.300262 84436.15625 242.779221 95823.960938 271.15802 152393.5625 310.149902 121063.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016351930 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C10H13NO3/c1-2-6-11-9-7(10(13)14)4-3-5-8(9)12/h3-5,11-12H,2,6H2,1H3,(H,13,14) INCHIAUX=LDZUOJGSOCOUBY-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351930 SCANS=8903 62.085411 311975.625 69.034203 502331.78125 92.553749 816819.6875 105.070374 440455.125 106.915131 405636.71875 115.054497 802667.0 120.044762 466475.6875 122.060181 13921195.0 122.069031 737344.75 132.080383 1739298.25 133.064575 2594659.5 134.059921 15011752.0 136.039215 21888312.0 136.049774 816007.4375 143.049103 1441478.625 148.075562 3569041.5 149.046722 656406.0 150.054047 577716.0625 150.079315 470727.875 150.091309 8970245.0 153.040985 672552.125 154.049667 1691003.5 160.0755 170822928.0 160.103088 1012443.75 161.046753 718412.25 161.059494 10836720.0 178.053574 2320353.25 178.061203 1847010.125 178.086044 348951552.0 178.118835 2112874.75 192.641937 372977.96875 196.096664 101545968.0 217.430374 398708.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016351931 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C10H13NO3/c1-2-6-11-9-7(10(13)14)4-3-5-8(9)12/h3-5,11-12H,2,6H2,1H3,(H,13,14) INCHIAUX=LDZUOJGSOCOUBY-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351931 SCANS=8904 56.672321 250421.0 57.177879 265710.8125 58.563671 252923.078125 62.541851 260502.203125 69.034233 391705.9375 75.410469 244138.234375 92.550407 805182.3125 105.070572 541583.625 106.065178 341778.125 122.060127 12459298.0 132.080688 1322977.875 133.064941 2758876.25 134.059982 11795605.0 136.039215 17217420.0 136.075485 450924.3125 137.059647 1976863.75 143.04924 855094.6875 148.075668 3177819.0 150.091263 7207664.0 153.042236 867341.75 154.05014 1304315.25 160.048782 755902.875 160.05423 682520.3125 160.075516 135206880.0 160.102936 834035.75 160.519897 341713.78125 161.059479 9542518.0 173.072372 329698.375 178.05365 1801611.75 178.061218 1471731.5 178.086044 255806624.0 178.11882 1704610.625 183.95752 278643.96875 196.09668 71143288.0 196.127548 497008.53125 196.133698 609438.9375 219.022614 300679.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016351932 PEPMASS=117.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNNC(C)=O INCHI=InChI=1S/C5H12N2O/c1-3-4-6-7-5(2)8/h6H,3-4H2,1-2H3,(H,7,8) INCHIAUX=QTPYSUSNCDAWFH-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351932 SCANS=8905 57.045559 6928.761719 58.029751 1551.081421 58.06591 2932.510986 60.739792 1602.496216 65.809341 1244.059326 67.876373 1536.15979 72.044403 1501.561279 75.055969 281204.0 75.092209 3901.808594 83.965157 1420.439941 89.416183 1414.543335 92.551918 8569.086914 99.092323 3043.940918 100.112251 2259.890381 117.065987 4831.461426 117.102402 146984.96875 117.138977 3019.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016351933 PEPMASS=178.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C8H11N5/c1-2-3-9-7-6-8(11-4-10-6)13-5-12-7/h4-5H,2-3H2,1H3,(H2,9,10,11,12,13) INCHIAUX=CIAUYDNALIJKPK-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351933 SCANS=8906 60.332668 9348.025391 69.034126 22367.626953 92.550972 18849.289062 100.062637 10779.241211 105.070251 48156.410156 106.065269 28611.666016 109.052231 21878.142578 114.553833 9751.506836 115.05397 50268.421875 116.902397 10485.094727 117.057579 15874.925781 119.921112 8854.743164 122.060127 682416.375 122.069107 23977.316406 122.073227 11807.020508 131.048645 13533.226562 132.08078 132687.671875 133.064728 250780.40625 134.059921 715905.1875 135.067841 12823.931641 136.061615 252545.59375 136.075195 32389.552734 143.048721 77175.023438 148.075485 208530.25 149.046906 22015.056641 150.05571 22400.162109 150.079056 23256.027344 150.091171 468920.15625 160.04776 48000.261719 160.054199 35721.34375 160.075485 7482499.5 160.102615 52993.527344 161.059448 491682.65625 161.073074 16814.509766 162.054688 15054.265625 163.063141 17048.658203 178.086075 3523309.75 178.108505 1855066.125 197.826187 10250.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016351934 PEPMASS=310.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Propanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H19N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h5-7,9-10,13,19-21H,2-4H2,1H3,(H,14,15,16)/t7-,9-,10-,13-/m1/s1 INCHIAUX=WWILBNYUNBTULQ-QYVSTXNMSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351934 SCANS=8907 53.168461 11065.033203 57.034389 15441.28418 61.03022 8238.282227 69.034317 16766.908203 69.73423 8564.384766 70.588753 9564.34375 73.029007 17930.041016 77.536613 13067.172852 81.045036 20585.353516 84.952797 8923.569336 85.028954 25782.068359 92.553391 70927.734375 97.028954 20734.78125 101.329041 10160.328125 103.038811 10630.086914 110.07151 20429.380859 115.039146 29143.470703 116.106941 48529.28125 119.035347 18558.589844 122.024467 9958.423828 122.07135 355171.84375 122.080383 14504.285156 124.087013 653872.375 124.094398 10835.449219 131.050034 11442.623047 133.049393 45023.582031 135.054352 14892.839844 136.061615 445532.28125 138.693375 10567.819336 148.079361 22169.271484 150.094437 25990.507812 153.113998 16843.960938 156.059036 12457.154297 160.078705 48437.609375 162.091309 18336.443359 163.11467 115262.507812 164.118149 13874.484375 178.057465 22813.681641 178.066727 55679.203125 178.075806 151682.8125 178.083359 98145.96875 178.108521 21380460.0 178.134277 137183.6875 178.140778 147992.484375 178.150589 44060.757812 178.168549 17207.087891 188.109512 17903.355469 192.137924 23205.357422 219.00531 10405.736328 220.118408 23370.0 240.116241 26785.441406 269.112762 25300.341797 269.142639 863423.25 271.158447 204095.265625 283.17514 42438.550781 293.159668 14557.552734 308.170105 63808.394531 310.075378 25959.945312 310.150238 3850139.25 310.269623 20020.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016351935 PEPMASS=310.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Propanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H19N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h5-7,9-10,13,19-21H,2-4H2,1H3,(H,14,15,16)/t7-,9-,10-,13-/m1/s1 INCHIAUX=WWILBNYUNBTULQ-QYVSTXNMSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351935 SCANS=8908 60.158581 1949.901855 66.091026 2383.649658 69.034264 2812.936768 69.328163 2151.310059 73.029037 3745.841064 85.029083 4355.581543 92.548882 2753.388428 92.553818 4800.143066 98.391197 2453.608154 102.344833 2147.203369 115.039093 6474.947266 121.940422 2321.912354 122.071114 5690.947266 124.086838 8058.374512 133.049179 10395.935547 136.061447 20317.783203 139.546387 2384.064697 144.803055 2753.513184 163.062408 2638.956787 178.057465 3818.670166 178.07608 11226.698242 178.083557 6755.628418 178.10849 1724663.125 178.141083 12262.581055 180.065201 3172.664062 206.153717 6238.270508 220.117935 4425.541504 269.141968 10378.833008 310.150146 527684.125 310.232422 7066.01416 310.272491 9765.692383 END IONS BEGIN IONS TITLE=CCMSLIB00016351936 PEPMASS=310.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Propanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H19N5O4/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(21)9(20)7(4-19)22-13/h5-7,9-10,13,19-21H,2-4H2,1H3,(H,14,15,16)/t7-,9-,10-,13-/m1/s1 INCHIAUX=WWILBNYUNBTULQ-QYVSTXNMSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351936 SCANS=8909 57.034302 131675.96875 71.049637 326834.28125 72.709297 102065.429688 73.029022 424468.96875 74.444603 88656.8125 78.674957 92354.046875 81.033943 279337.3125 88.07531 74490.789062 92.551086 700856.0 99.04435 1491362.625 100.066063 97555.703125 110.034897 213745.078125 117.046379 120263.757812 117.054771 4300995.0 121.26757 94814.648438 128.045609 474997.4375 134.046722 112907.195312 134.244171 94125.585938 135.029373 437856.5 138.905884 82979.226562 151.04924 108710.289062 152.044174 222924.453125 152.056534 5248355.5 152.065903 134835.8125 153.040482 951192.5625 177.077042 1032866.1875 178.108627 343031.59375 183.093979 91686.015625 194.025726 170167.3125 194.055771 351624.65625 194.066757 1201463.25 194.074341 1110430.5 194.103546 169631360.0 194.132294 767052.625 194.140625 1112054.875 194.151123 462082.28125 194.161438 239081.515625 194.171707 178718.859375 195.06897 137756.984375 195.087463 4668422.5 195.100983 140519.796875 201.597168 97139.570312 228.300262 84436.15625 242.779221 95823.960938 271.15802 152393.5625 310.149902 121063.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016351937 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ccc(O)cc1 INCHI=InChI=1S/C9H13NO/c1-2-7-10-8-3-5-9(11)6-4-8/h3-6,10-11H,2,7H2,1H3 INCHIAUX=LEPIYBYPRPWIAA-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351937 SCANS=8910 51.02409 3891.04126 51.723492 4168.107422 54.213131 3762.904053 58.065899 14920.458008 65.039436 10690.163086 66.940399 4390.624023 78.784157 5002.872559 82.065422 7264.214355 90.274971 4544.123047 92.04995 45486.832031 92.549393 10753.381836 93.033913 16596.033203 99.541656 5639.469727 106.065727 9678.367188 107.049232 13319.736328 109.044861 10522.546875 109.046562 6002.40332 109.052437 273599.84375 110.044853 12761.551758 110.060257 1953062.5 111.044197 59985.316406 122.06002 43410.808594 123.063377 133503.921875 123.108322 5816.243652 124.112007 11143.753906 125.09597 5491.675293 134.096329 105661.9375 135.080414 6148.869141 137.083389 22967.546875 150.09108 102062.390625 152.081375 24401.179688 152.086502 20657.916016 152.106781 3220085.25 152.127441 13333.125 152.132416 25483.685547 156.904968 5301.473145 162.710831 5335.272461 END IONS BEGIN IONS TITLE=CCMSLIB00016351938 PEPMASS=408.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25N3O5S/c1-4-9-20-12(10-5-7-11(23)8-6-10)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h5-8,12-14,17,20,23H,4,9H2,1-3H3,(H,21,24)(H,26,27)/t12?,13-,14+,17-/m1/s1 INCHIAUX=WXLVSCJKGVRQGH-DSZSVDOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351938 SCANS=8911 50.71236 19666.574219 55.867668 16090.59082 60.081612 2037350.875 60.08604 32539.804688 70.065857 353186.0 75.805344 20632.279297 76.479897 18978.869141 77.696426 18017.351562 86.006363 75793.859375 92.552773 69466.976562 96.044647 85399.757812 106.064507 25932.755859 107.049156 25523.779297 111.092247 25832.201172 114.001022 6322308.5 114.017479 34311.585938 114.03685 127333.0 114.055069 76097.6875 116.070778 67121.375 122.060287 82481.179688 128.070633 42965.214844 134.037476 27303.931641 134.059921 1167427.25 134.070221 49107.828125 135.044235 22700.630859 136.062576 23353.591797 137.005417 246146.71875 137.070526 124610.460938 139.020935 74733.742188 139.08667 24318.369141 142.04985 40022.273438 146.059418 28001.507812 148.075897 21459.308594 148.111893 209301.96875 150.090607 95263.695312 153.037109 19364.027344 155.082077 22050.972656 158.099777 28982.009766 160.042465 661443.9375 162.054703 206445.109375 163.020981 73509.953125 164.106842 1112185.0 164.120972 46203.855469 165.035995 30501.582031 165.065552 475048.34375 165.078369 37995.867188 167.08136 58790.316406 168.06485 27344.353516 172.114365 24951.859375 174.054977 37830.390625 178.032059 143271.75 180.047455 619555.75 181.04332 30804.269531 183.059433 20433.492188 183.076172 64208.800781 185.092194 47517.3125 187.053528 25409.470703 190.049576 411210.84375 191.016083 33806.910156 193.060501 316851.6875 193.133224 31496.71875 202.088699 35001.726562 206.026718 125274.039062 208.042389 1864839.0 209.037964 31975.912109 211.054077 34620.0625 211.07103 779683.125 215.048157 66618.195312 216.102661 141854.265625 222.044891 42995.917969 224.848328 21562.111328 227.048508 61218.605469 228.032684 23241.080078 229.970856 21674.414062 234.021637 421236.90625 252.031982 41247.378906 255.042816 87000.984375 275.08429 176271.125 277.099976 105534.289062 303.077515 95273.578125 305.094452 177696.796875 321.089813 282972.34375 331.073914 29696.638672 332.817383 20376.761719 347.146759 22591.119141 349.084595 643972.625 408.101318 27663.292969 408.157959 1098477.0 408.232452 98068.90625 408.347809 91684.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016351939 PEPMASS=390.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H20N5O7P/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(25-13)4-24-26(21,22)23/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13-/m1/s1 INCHIAUX=IHJAMMJHSSVKMK-QYVSTXNMSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:2077 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351939 SCANS=8912 56.360241 2814.35083 60.815201 2657.324219 64.178947 2614.957764 92.551392 12576.908203 97.022949 4989.539551 97.028793 93727.171875 119.035233 5256.833008 120.042747 3855.487549 130.822815 3550.143799 135.052872 3764.618164 136.061508 97964.21875 136.072296 4031.689209 178.047653 5875.494141 178.066605 15277.038086 178.075806 45594.214844 178.082565 23547.783203 178.108444 6519446.0 178.134094 47559.546875 178.140671 45789.136719 178.150497 18530.96875 178.158966 6602.023926 220.119141 8584.408203 220.46843 3387.259521 274.131134 6496.970215 292.140198 22918.318359 310.148834 4459.48877 326.99884 4685.527832 377.242767 3793.73291 390.116455 712025.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016351940 PEPMASS=412.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H20N5O7P/c1-2-3-14-11-8-12(16-5-15-11)18(6-17-8)13-10(20)9(19)7(25-13)4-24-26(21,22)23/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,14,15,16)(H2,21,22,23)/t7-,9-,10-,13-/m1/s1 INCHIAUX=IHJAMMJHSSVKMK-QYVSTXNMSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351940 SCANS=8913 57.070869 2238.153076 57.39278 2070.89502 92.549637 6888.217773 97.028793 8200.871094 119.010513 64943.601562 120.966217 71616.054688 148.11203 6119.683105 155.291595 2593.741455 172.975113 2758.229248 175.984406 3590.727295 178.108444 112679.007812 178.12439 4115.54834 190.021286 3323.70752 200.090439 345761.4375 216.988098 4449.490234 218.101913 2596.081787 234.997299 50303.800781 270.398071 2459.903076 292.105225 4147.117188 292.139679 108263.65625 292.173401 4263.799805 310.148407 5950.163574 332.132812 5103.215332 412.09848 126321.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016351941 PEPMASS=392.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H25N3O4S/c1-4-10-20-12(11-8-6-5-7-9-11)15(23)21-13-16(24)22-14(18(25)26)19(2,3)27-17(13)22/h5-9,12-14,17,20H,4,10H2,1-3H3,(H,21,23)(H,25,26)/t12-,13-,14+,17-/m1/s1 INCHIAUX=LTNIRJIMGJNNMW-VWPFQQQWSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351941 SCANS=8914 52.195961 255722.8125 60.081612 6137870.5 70.065842 1700682.0 71.530479 239138.046875 74.250023 311855.4375 79.054771 376779.0 86.006767 295312.34375 91.05468 762060.5 92.550308 460374.40625 96.044708 566724.8125 106.065376 10747079.0 114.001022 6142510.0 114.037453 1170579.5 114.055344 462903.84375 118.065117 4553341.0 118.219902 305064.34375 121.010918 1093586.375 122.060333 310202.8125 125.581573 254405.28125 128.052872 294453.90625 130.065277 307323.25 132.080765 468710.84375 137.070633 764413.0 146.060089 2279100.75 147.026077 889116.3125 148.059875 549765.4375 148.087158 2238478.25 148.092697 1955229.375 148.111893 389453280.0 148.136841 2555225.0 148.149826 482320.6875 148.157608 473951.4375 149.572556 264297.3125 160.030121 594620.5 160.042542 7737406.0 162.037033 622465.8125 164.052536 6259002.0 165.065659 2834719.25 174.042084 405090.4375 174.054718 22663438.0 176.107422 549342.875 182.046295 278866.5625 183.076019 384483.90625 187.054001 1039981.875 190.032074 594115.0625 192.047531 15997021.0 193.045792 284286.90625 193.060013 1441569.75 206.049774 334381.6875 211.071365 2232776.75 215.048447 552976.5 218.026932 939667.4375 233.129166 821311.375 236.03688 425929.875 259.088257 1470048.625 289.099243 457839.71875 305.095184 1217967.875 333.089264 960991.0625 392.057892 443635.84375 392.163208 83244048.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351942 PEPMASS=166.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ccc(OC)cc1 INCHI=InChI=1S/C10H15NO/c1-3-8-11-9-4-6-10(12-2)7-5-9/h4-7,11H,3,8H2,1-2H3 INCHIAUX=VWHRAMREUFUBHS-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351942 SCANS=8915 55.446339 1260.983276 91.054497 4050.407959 91.114822 1420.174316 96.21022 1632.325195 105.070007 3632.421631 120.081078 3530.367432 121.064827 27386.580078 124.0774 2025.394775 124.086937 30829.525391 125.070587 5324.88623 125.124359 2449.097412 133.08847 6863.437012 137.083405 6604.923828 137.203415 1872.809082 148.111847 169058.59375 148.129013 2592.115723 166.072083 3718.334961 166.085449 4160.320801 166.098236 11760.084961 166.122253 36190.050781 166.135406 3027.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016351943 PEPMASS=166.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ccc(OC)cc1 INCHI=InChI=1S/C10H15NO/c1-3-8-11-9-4-6-10(12-2)7-5-9/h4-7,11H,3,8H2,1-2H3 INCHIAUX=VWHRAMREUFUBHS-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:5149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351943 SCANS=8916 53.614761 1439.089478 66.669327 1584.249634 88.930168 1649.502441 91.054527 7116.568359 92.322037 1493.476318 92.549011 2720.040039 92.554092 2506.246094 105.069519 2260.576172 110.060387 8311.84082 120.080887 4887.530762 121.064941 26404.931641 123.067993 13124.164062 124.075867 10764.025391 124.086823 26341.947266 125.070908 2370.381104 125.124489 2061.138916 132.080383 2308.900146 133.088577 14079.02832 137.073914 2649.750732 137.083527 40401.246094 138.984848 1614.648682 148.074844 2642.360107 148.086823 2238.211914 148.111893 215171.5625 148.121506 3215.553467 151.099136 3017.796143 157.64183 1679.194946 166.071365 4424.250977 166.085922 6839.637207 166.097534 8872.401367 166.108307 2231.382812 166.12233 77491.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016351944 PEPMASS=286.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C12H19N3O5/c1-2-4-13-8-3-5-15(12(19)14-8)11-10(18)9(17)7(6-16)20-11/h3,5,7,9-11,16-18H,2,4,6H2,1H3,(H,13,14,19)/t7-,9-,10-,11-/m1/s1 INCHIAUX=VKZNNJDORLEPSU-QCNRFFRDSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351944 SCANS=8917 59.158112 3549.69165 60.081261 3942.933105 68.038368 4923.700684 75.063019 4662.338379 79.420471 3041.27832 81.045097 4757.325684 92.550697 28651.251953 95.024429 9832.069336 100.112556 5438.652832 111.042488 5181.927734 112.03862 4736.218262 112.050781 182428.90625 114.128113 4953.149902 122.071342 60437.425781 123.0672 7203.98877 123.0737 33741.417969 123.080566 5283.973633 124.083313 6393.516602 125.090622 4825.208984 128.143555 7970.294434 133.04982 6080.509766 134.071915 5301.065918 135.047806 5805.757812 135.11615 4701.40332 136.061737 26713.75 140.081268 32302.359375 141.085831 23148.417969 146.063522 5291.039062 148.061172 5504.938477 151.097717 44329.523438 152.106461 13593.887695 153.113968 5140.231445 154.043793 8446.40332 154.05661 11190.816406 154.063644 23276.726562 154.071075 67423.921875 154.076492 44464.449219 154.097336 9446494.0 154.118103 65246.152344 154.123276 66382.34375 154.131042 22513.396484 154.138107 11442.310547 154.145325 9165.378906 160.078827 16385.007812 164.072693 5330.143555 164.107132 7057.415039 172.053436 7895.095703 173.057327 36445.386719 177.127228 4641.279785 178.118042 4474.328125 181.122986 4575.137695 200.068085 54334.410156 202.082901 9781.521484 217.094208 20129.609375 224.157578 29113.511719 225.088013 10506.333008 226.071381 6930.190918 227.078156 50243.539062 236.158234 16283.365234 236.180817 7217.458008 242.114166 74559.867188 244.105118 46519.25 254.193604 9424.984375 259.141113 11645.365234 268.128815 9848.070312 268.154449 9524.816406 268.207123 5419.633301 269.124603 27998.753906 269.145081 20857.986328 286.152008 1272180.0 286.237976 164413.90625 286.28421 8417.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016351945 PEPMASS=154.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1cc[nH]c(=O)n1 INCHI=InChI=1S/C7H11N3O/c1-2-4-8-6-3-5-9-7(11)10-6/h3,5H,2,4H2,1H3,(H2,8,9,10,11) INCHIAUX=NTMOHEVWDBTSGK-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351945 SCANS=8918 52.619591 9427.290039 69.045792 18161.900391 78.046066 10590.416992 86.583023 10060.456055 87.278061 10289.646484 92.551903 16386.253906 94.040573 20885.462891 95.024483 41205.632812 111.042709 12335.535156 112.035019 17267.703125 112.050797 2573597.0 120.352448 11645.62793 122.071457 24575.314453 127.140221 35355.015625 136.039047 41956.902344 154.049164 19187.675781 154.056671 22746.824219 154.063965 37002.109375 154.07132 141790.921875 154.076538 104544.414062 154.097351 16956220.0 154.118225 85822.109375 154.123367 98839.09375 154.132034 81342.625 154.152374 27155.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016351946 PEPMASS=406.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C13H20N5O8P/c1-2-3-14-13-16-10-7(11(21)17-13)15-5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,2-4H2,1H3,(H2,22,23,24)(H2,14,16,17,21)/t6-,8-,9-,12-/m1/s1 INCHIAUX=QSKGOZYQNGKZLF-WOUKDFQISA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351946 SCANS=8919 50.007038 5485.247559 51.13958 4816.98291 57.302582 4855.106445 58.99424 5825.940918 69.034058 6821.798828 81.798943 6358.029785 92.550171 13490.054688 97.028763 420763.21875 97.03524 12291.511719 103.465607 6699.703613 109.028084 5803.470703 110.035004 14480.374023 128.045242 26365.183594 135.028946 31670.101562 151.04892 24056.798828 152.056427 448121.96875 153.040054 75882.492188 165.063766 7954.742676 177.07692 53373.054688 194.023666 9933.674805 194.045166 24759.017578 194.055496 53023.890625 194.066605 124331.125 194.074051 117189.804688 194.103424 20192082.0 194.13205 103275.359375 194.140564 145777.625 194.150955 43802.105469 194.173309 22897.357422 195.087372 475830.625 237.596695 7373.397949 406.111603 109156.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351947 PEPMASS=428.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C13H20N5O8P/c1-2-3-14-13-16-10-7(11(21)17-13)15-5-18(10)12-9(20)8(19)6(26-12)4-25-27(22,23)24/h5-6,8-9,12,19-20H,2-4H2,1H3,(H2,22,23,24)(H2,14,16,17,21)/t6-,8-,9-,12-/m1/s1 INCHIAUX=QSKGOZYQNGKZLF-WOUKDFQISA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351947 SCANS=8920 53.683189 2312.213867 54.020828 2952.081787 67.664146 2591.013184 74.341553 2720.914062 74.559319 2651.699219 92.548027 6040.571777 92.554237 10833.383789 101.632011 2838.568848 119.010468 131053.539062 119.017448 1953.852173 119.019218 3455.466064 120.966187 182445.234375 120.97364 3394.806152 120.975098 6668.39502 132.853485 3216.131836 138.976318 4382.856934 174.886795 2857.714844 194.103607 81819.546875 216.02919 3909.347656 216.085281 1314255.5 216.140686 4314.602539 216.987411 5636.803711 234.095947 9370.103516 234.99733 81669.414062 253.008621 4889.046387 257.111542 6167.890625 258.095306 4377.875 296.049988 4877.10498 348.126617 31381.986328 428.093384 303522.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351948 PEPMASS=194.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C8H11N5O/c1-2-3-9-8-12-6-5(7(14)13-8)10-4-11-6/h4H,2-3H2,1H3,(H3,9,10,11,12,13,14) INCHIAUX=MSCDPPZMQRATKR-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351948 SCANS=8921 51.024342 11704.261719 53.373138 8368.845703 58.066261 27715.884766 60.078732 19757.408203 60.081612 565110.5 77.039627 19565.365234 79.054871 328608.28125 79.981911 9671.902344 92.550377 15690.516602 95.049469 83258.898438 98.415077 11546.020508 106.065323 115380.5625 107.042999 17224.761719 107.049408 1282714.375 110.035027 62911.871094 110.060287 81351.507812 122.06015 77821.414062 128.045456 128633.492188 131.085938 31165.875 135.02243 39677.21875 135.027802 78259.804688 135.043961 7739857.0 135.061035 40109.960938 135.065567 53366.148438 135.071091 21940.177734 138.389801 12757.054688 148.111877 4791675.5 148.121414 70856.765625 148.135818 33719.421875 151.09903 283124.875 152.056534 1624810.0 152.066681 28693.888672 152.095444 21313.902344 152.106674 327981.625 153.028305 25018.109375 153.04071 378323.21875 153.054092 56580.933594 154.025116 12630.523438 159.080399 101405.265625 176.070084 61721.765625 176.106186 13868.810547 177.076157 181663.53125 177.090408 238090.84375 180.546204 12150.532227 194.102524 11269663.0 194.117493 2627998.75 194.152985 1103451.625 194.169693 26186.490234 195.087463 1546717.5 195.104324 21771.396484 214.103287 12246.235352 END IONS BEGIN IONS TITLE=CCMSLIB00016351949 PEPMASS=194.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C8H11N5O/c1-2-3-9-8-12-6-5(7(14)13-8)10-4-11-6/h4H,2-3H2,1H3,(H3,9,10,11,12,13,14) INCHIAUX=MSCDPPZMQRATKR-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:2666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351949 SCANS=8922 50.301991 1588.33667 58.065689 1988.342896 60.08429 1710.802368 64.442772 1583.298828 64.926224 1579.771484 65.318352 1481.071167 73.471283 1745.860352 89.259743 1595.406982 91.054581 6705.480469 92.55162 3118.355957 102.925743 1893.277832 105.069893 2588.370361 106.065277 5797.51123 107.049599 2256.730469 108.669441 1842.400269 109.052513 3659.566895 110.060242 52734.148438 119.414268 2006.923828 122.060066 71408.257812 122.068932 3134.359619 123.063377 3780.239502 123.785858 2023.228516 124.066093 3081.17627 124.075546 7312.564941 131.048676 3333.366455 134.096054 5114.736328 135.043823 11794.396484 148.02803 1963.212524 148.11203 15047.811523 149.106705 10665.72168 150.091202 7141.91748 151.098999 201536.296875 151.108322 3739.394043 151.759537 1780.010376 152.056152 4121.250488 152.106781 236013.484375 154.464737 2220.914307 159.080017 2777.282715 162.068024 3557.863037 164.106491 2304.887451 170.972839 2904.072266 176.069672 4885.848145 176.105972 3599.139648 176.119034 2388.960938 176.143051 7511.081543 177.090775 6684.269043 194.072495 2204.817383 194.103348 60635.230469 194.117477 36249.019531 194.153748 873143.4375 194.190399 4960.649902 195.087875 7356.963379 END IONS BEGIN IONS TITLE=CCMSLIB00016351950 PEPMASS=326.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C13H19N5O5/c1-2-3-14-13-16-10-7(11(22)17-13)15-5-18(10)12-9(21)8(20)6(4-19)23-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17,22)/t6-,8-,9-,12-/m1/s1 INCHIAUX=CHOTYHZFBLQIPW-WOUKDFQISA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351950 SCANS=8923 57.034222 15139.742188 63.517971 10343.765625 82.045807 12162.769531 85.028709 14561.154297 92.551407 45274.921875 110.035027 22969.876953 115.039452 13922.37207 128.045425 14745.870117 133.049683 17595.806641 135.030701 38875.816406 136.061066 22082.232422 152.056641 399335.34375 153.040375 66857.054688 166.558441 14264.765625 177.077103 57057.597656 194.046051 24185.363281 194.066956 126481.25 194.103516 18785918.0 194.132172 86473.6875 194.140778 132349.890625 194.171921 21350.261719 195.087555 360787.59375 277.338928 14161.813477 326.148468 69915.789062 326.269318 177229.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016351951 PEPMASS=348.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C13H19N5O5/c1-2-3-14-13-16-10-7(11(22)17-13)15-5-18(10)12-9(21)8(20)6(4-19)23-12/h5-6,8-9,12,19-21H,2-4H2,1H3,(H2,14,16,17,22)/t6-,8-,9-,12-/m1/s1 INCHIAUX=CHOTYHZFBLQIPW-WOUKDFQISA-N PUBMED=Propanal_Amine_batch4_P4_C10.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351951 SCANS=8924 50.592621 2249.803467 50.704319 2936.893555 51.164711 2786.355469 54.020611 3088.375732 59.127941 2607.014648 62.570122 2714.975098 65.650574 2950.593018 71.982567 12070.740234 84.07164 2890.404785 86.015289 16824.980469 89.714043 2866.38916 90.977112 59279.050781 92.550949 6908.136719 122.491089 3343.371582 136.061966 4807.568848 158.964111 33278.695312 169.634735 3035.530273 207.938217 3543.676758 207.957016 12489.852539 216.041931 15335.666016 216.050705 12110.988281 216.085312 2212848.0 216.119995 11944.283203 216.12886 18157.976562 226.950089 7541.93457 234.095337 6574.617676 257.111755 4481.087402 348.127197 1008869.0 348.323425 18525.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016351952 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C13H17NO3/c1-9(8-10(2)15)14-12(13(16)17)11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,16,17) INCHIAUX=OXCGPRUZNXCAIV-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351952 SCANS=8925 53.14642 15942.567383 56.21677 19979.210938 65.272438 19347.353516 69.070229 28086.013672 71.092499 19051.238281 74.052849 18089.511719 79.054916 43284.820312 82.28817 20997.757812 92.550194 29462.003906 92.945953 20782.162109 102.055298 79756.15625 104.053192 126191.398438 105.070099 53932.972656 106.065643 148239.890625 107.049332 101947.554688 130.069565 21440.265625 132.08078 1571289.375 133.031708 276624.65625 135.044037 1505888.625 135.054779 40486.390625 136.80719 24104.458984 150.058136 239345.734375 150.091263 233758.96875 176.074112 215164.3125 178.086121 7545161.5 178.117432 38528.003906 190.124649 203130.109375 218.119553 63127.363281 236.130386 891654.3125 236.171341 40970.691406 241.21524 22974.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016351953 PEPMASS=236.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C13H17NO3/c1-9(8-10(2)15)14-12(13(16)17)11-6-4-3-5-7-11/h3-7,9,12,14H,8H2,1-2H3,(H,16,17) INCHIAUX=OXCGPRUZNXCAIV-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351953 SCANS=8926 56.050381 12306.791992 58.06599 1824.010376 63.845711 1715.350586 69.07058 5705.445801 87.026909 2328.901367 92.552551 8944.429688 101.060013 5498.671875 102.055367 10612.126953 104.053284 35639.214844 104.106819 2281.910645 105.07003 10395.216797 106.065331 9102.473633 107.049377 7013.90625 114.091637 64669.011719 120.08062 2854.631836 122.060364 7153.597168 122.096519 7170.119629 123.000763 1886.669067 125.41114 2198.646484 130.068848 3919.404785 132.044907 4704.344727 132.08078 91172.1875 133.031738 74889.367188 133.100861 6648.080566 135.033508 3215.953369 135.043961 92134.96875 148.078964 5700.063965 150.022797 3885.538574 150.055557 168852.046875 150.091248 15758.871094 176.037201 5043.253418 176.073868 54790.273438 178.086121 460030.4375 190.125549 40291.640625 191.08989 3505.842285 218.085266 2011.578735 218.120132 9542.194336 219.083374 2254.85791 231.642838 2230.588623 236.129196 496690.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351954 PEPMASS=311.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C14H18N2O6/c1-8(5-9(2)17)15-11(14(19)20)6-10-3-4-13(18)12(7-10)16(21)22/h3-4,7-8,11,15,18H,5-6H2,1-2H3,(H,19,20)/t8?,11-/m0/s1 INCHIAUX=YSSMZQQEMRAFSV-LYNSQETBSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351954 SCANS=8927 56.475319 2199.450439 57.127338 2246.454834 60.445869 1738.606323 60.876339 2127.569092 61.092541 2309.397949 65.208977 2159.650635 73.663437 1969.533325 75.269951 2189.328613 75.943779 2536.872559 92.548393 4329.516113 92.554428 7140.129395 95.798111 2401.194824 105.070259 172726.1875 106.073593 252363.84375 107.076889 77287.914062 122.096619 363350.1875 123.100014 598737.5625 124.087761 6421.535645 124.10347 190153.6875 148.11232 6075.574707 168.029465 3111.983398 181.060593 34158.730469 182.473068 2436.453857 190.159744 3924.818604 207.059982 1741.566772 207.076355 134459.65625 210.041183 3855.581299 253.081696 189056.796875 257.761627 2274.567871 307.213837 3240.609131 END IONS BEGIN IONS TITLE=CCMSLIB00016351955 PEPMASS=311.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C14H18N2O6/c1-8(5-9(2)17)15-11(14(19)20)6-10-3-4-13(18)12(7-10)16(21)22/h3-4,7-8,11,15,18H,5-6H2,1-2H3,(H,19,20)/t8?,11-/m0/s1 INCHIAUX=YSSMZQQEMRAFSV-LYNSQETBSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351955 SCANS=8928 92.551903 11516.500977 98.747627 4827.195801 102.432541 4776.904297 105.069946 22637.035156 117.044937 14888.00293 120.057007 7381.71582 131.343399 5210.053711 133.051605 5498.117188 143.060349 6658.966797 144.080414 8137.993164 146.059921 5560.209473 148.039078 12070.505859 148.111893 133941.421875 150.051208 5376.007812 152.034164 13414.811523 156.461609 5947.42334 161.083466 22529.949219 164.033615 26454.443359 166.049866 43563.429688 168.028915 72057.15625 174.090805 5710.175293 181.060593 516975.625 189.065094 6521.516602 190.159042 120424.265625 207.024033 8497.138672 207.076294 2118149.25 210.039169 56827.480469 225.086884 43685.308594 253.011673 7212.654785 253.027084 18072.091797 253.081604 3043199.25 253.123734 14068.905273 253.136688 20004.107422 311.122833 27918.085938 311.156281 5734.812012 311.248016 72907.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016351956 PEPMASS=275.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CC(C)=O)c2c1 INCHI=InChI=1S/C16H22N2O2/c1-11(8-12(2)19)17-7-6-13-10-18-16-5-4-14(20-3)9-15(13)16/h4-5,9-11,17-18H,6-8H2,1-3H3 INCHIAUX=YFLZGRYMTHURAF-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351956 SCANS=8929 55.88076 2602.657471 56.050201 5200.918945 69.070358 2278.952148 72.045403 2497.32666 80.707932 3011.782227 86.060387 17413.054688 86.096977 4068.915283 87.044632 4016.020996 92.553963 2986.876709 96.823357 2969.978516 100.659317 2293.107422 102.524147 2501.912109 105.070259 42830.511719 112.075829 6933.686523 114.083427 3050.992676 114.091629 133167.40625 114.097588 2365.481201 122.096573 56532.058594 122.813637 2801.135742 124.57328 2673.87085 130.065308 2968.102539 135.044113 2983.061035 143.073242 3918.638672 144.0811 8018.29248 148.075653 7826.620117 154.086258 29251.248047 154.122391 8374.369141 155.098099 5263.948242 159.068085 18653.175781 160.075546 23383.445312 162.05455 3667.246582 162.09111 33685.894531 172.074921 5453.231445 172.096695 214523.765625 172.112106 4183.595703 172.132782 7074.507324 174.091278 1121184.75 174.122147 6416.347168 175.095078 5073.079102 186.603806 3144.136719 188.093918 11281.59668 188.108917 21182.830078 189.102219 48133.578125 191.118225 13942.157227 198.091599 4048.710205 200.10701 27833.015625 214.122574 20045.474609 215.117508 15419.137695 215.136597 3519.311279 217.097473 11067.78125 217.133362 158411.5625 231.149979 2889.028076 240.138275 7269.797852 247.555084 2624.540771 257.14151 27320.546875 257.165436 16586.255859 258.149811 14704.455078 261.306061 2533.704834 275.1745 157416.921875 275.197296 119907.835938 275.239899 3747.814697 END IONS BEGIN IONS TITLE=CCMSLIB00016351957 PEPMASS=275.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CC(C)=O)c2c1 INCHI=InChI=1S/C16H22N2O2/c1-11(8-12(2)19)17-7-6-13-10-18-16-5-4-14(20-3)9-15(13)16/h4-5,9-11,17-18H,6-8H2,1-3H3 INCHIAUX=YFLZGRYMTHURAF-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351957 SCANS=8930 56.050388 38175.886719 58.065971 3223.668213 58.55946 2673.429932 66.858017 3135.886963 84.357567 2765.444336 86.060677 6010.336914 86.096893 3134.252686 92.548073 3887.620117 92.553436 9158.823242 103.054657 3663.487061 114.091667 531104.625 117.070503 3774.660156 117.743401 3135.184814 121.065773 3415.066406 122.068359 3358.81543 130.065582 5123.568359 131.073013 8239.612305 143.072815 23911.417969 144.080856 11766.927734 147.080399 4881.491699 148.075485 33100.40625 154.086258 12292.123047 154.12262 4836.937988 159.067886 78002.734375 160.075851 20301.556641 160.266525 3431.100586 162.091248 130639.039062 172.096588 77912.515625 172.111954 30944.59375 173.084198 3702.410156 174.091354 4256439.5 174.122726 26952.003906 174.158127 5969.677734 186.88031 3692.440186 188.093826 12242.516602 188.107574 68087.132812 189.102158 47523.226562 190.086121 7502.713379 198.091599 5316.832031 200.107147 87659.367188 214.122589 5617.46582 215.117386 16282.799805 217.133484 657752.875 217.149933 10680.294922 233.132004 6038.536133 257.165985 10340.010742 258.148438 4916.629395 261.850433 3644.141602 275.174469 524883.625 END IONS BEGIN IONS TITLE=CCMSLIB00016351958 PEPMASS=215.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NCCCCN INCHI=InChI=1S/C10H22N4O/c1-8(7-9(2)15)14-10(12)13-6-4-3-5-11/h8H,3-7,11H2,1-2H3,(H3,12,13,14) INCHIAUX=LYHKAGIOTPYVGW-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351958 SCANS=8931 52.85833 1717.267456 53.226269 1496.156982 61.472641 1876.359497 64.143089 1792.479492 70.065857 2913.682617 70.074219 1724.085571 71.982758 7621.506836 72.081596 13963.148438 85.019051 12164.161133 87.092308 6509.679199 87.814659 1821.338501 90.977287 3256.749268 92.550972 5675.572754 97.076508 5268.331543 97.411758 1668.169556 98.096893 164119.53125 110.008232 2162.308838 112.112282 3817.700439 114.102882 136703.9375 128.017761 13319.266602 128.026093 3363.21167 129.021332 8065.398926 129.138672 55296.570312 130.122681 13824.649414 131.129028 21105.648438 131.13797 2541.343262 138.12793 6911.880859 140.118271 14794.505859 148.046951 1993.342407 154.033035 13597.647461 155.036499 19432.125 155.15448 4777.837402 156.082733 4713.761719 156.138275 23747.019531 157.144714 424643.9375 169.122498 4002.59375 173.164764 41064.75 174.050308 7605.572266 174.091934 14205.65918 176.068039 72351.125 176.115891 6891.10791 197.083878 6452.884766 197.175934 17687.449219 198.129471 6562.442871 215.093613 56745.003906 215.141754 15488.130859 215.187332 71563.15625 215.211502 587101.875 216.138901 4808.024414 END IONS BEGIN IONS TITLE=CCMSLIB00016351959 PEPMASS=215.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NCCCCN INCHI=InChI=1S/C10H22N4O/c1-8(7-9(2)15)14-10(12)13-6-4-3-5-11/h8H,3-7,11H2,1-2H3,(H3,12,13,14) INCHIAUX=LYHKAGIOTPYVGW-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351959 SCANS=8932 57.287842 1345.176514 57.384178 1292.779297 62.519291 1615.043335 71.696243 1512.543823 72.081398 4611.154785 73.399048 1454.687134 76.076187 1572.53894 77.540138 1590.324951 87.092407 2130.311035 97.076172 2308.378906 98.090477 3796.363037 98.096901 72796.945312 100.057167 3092.29541 111.519096 1781.671509 114.094887 2863.679199 114.102921 60048.535156 114.595467 1861.408813 115.122963 2656.824463 129.138657 12012.256836 130.122635 4995.685059 131.128922 8996.675781 140.117905 5179.71582 142.595795 1753.537476 155.15419 3285.670898 155.519913 1813.134521 156.138123 6971.424316 157.144714 203050.9375 164.107132 1837.281982 169.122284 15345.912109 173.080902 3859.80835 173.164841 10727.975586 174.093063 2567.570801 176.115646 5312.873535 181.342972 1946.780151 197.176392 8580.933594 198.129959 2789.769531 206.246902 2233.843018 213.13887 2140.952637 215.12674 4196.618652 215.187424 36877.554688 215.2117 145277.390625 216.141006 1854.609009 END IONS BEGIN IONS TITLE=CCMSLIB00016351960 PEPMASS=215.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCNC(=N)N INCHI=InChI=1S/C10H22N4O/c1-8(7-9(2)15)13-5-3-4-6-14-10(11)12/h8,13H,3-7H2,1-2H3,(H4,11,12,14) INCHIAUX=OKXLFOWJOJSEMR-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351960 SCANS=8933 52.85833 1717.267456 53.226269 1496.156982 61.472641 1876.359497 64.143089 1792.479492 70.065857 2913.682617 70.074219 1724.085571 71.982758 7621.506836 72.081596 13963.148438 85.019051 12164.161133 87.092308 6509.679199 87.814659 1821.338501 90.977287 3256.749268 92.550972 5675.572754 97.076508 5268.331543 97.411758 1668.169556 98.096893 164119.53125 110.008232 2162.308838 112.112282 3817.700439 114.102882 136703.9375 128.017761 13319.266602 128.026093 3363.21167 129.021332 8065.398926 129.138672 55296.570312 130.122681 13824.649414 131.129028 21105.648438 131.13797 2541.343262 138.12793 6911.880859 140.118271 14794.505859 148.046951 1993.342407 154.033035 13597.647461 155.036499 19432.125 155.15448 4777.837402 156.082733 4713.761719 156.138275 23747.019531 157.144714 424643.9375 169.122498 4002.59375 173.164764 41064.75 174.050308 7605.572266 174.091934 14205.65918 176.068039 72351.125 176.115891 6891.10791 197.083878 6452.884766 197.175934 17687.449219 198.129471 6562.442871 215.093613 56745.003906 215.141754 15488.130859 215.187332 71563.15625 215.211502 587101.875 216.138901 4808.024414 END IONS BEGIN IONS TITLE=CCMSLIB00016351961 PEPMASS=215.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCNC(=N)N INCHI=InChI=1S/C10H22N4O/c1-8(7-9(2)15)13-5-3-4-6-14-10(11)12/h8,13H,3-7H2,1-2H3,(H4,11,12,14) INCHIAUX=OKXLFOWJOJSEMR-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351961 SCANS=8934 57.287842 1345.176514 57.384178 1292.779297 62.519291 1615.043335 71.696243 1512.543823 72.081398 4611.154785 73.399048 1454.687134 76.076187 1572.53894 77.540138 1590.324951 87.092407 2130.311035 97.076172 2308.378906 98.090477 3796.363037 98.096901 72796.945312 100.057167 3092.29541 111.519096 1781.671509 114.094887 2863.679199 114.102921 60048.535156 114.595467 1861.408813 115.122963 2656.824463 129.138657 12012.256836 130.122635 4995.685059 131.128922 8996.675781 140.117905 5179.71582 142.595795 1753.537476 155.15419 3285.670898 155.519913 1813.134521 156.138123 6971.424316 157.144714 203050.9375 164.107132 1837.281982 169.122284 15345.912109 173.080902 3859.80835 173.164841 10727.975586 174.093063 2567.570801 176.115646 5312.873535 181.342972 1946.780151 197.176392 8580.933594 198.129959 2789.769531 206.246902 2233.843018 213.13887 2140.952637 215.12674 4196.618652 215.187424 36877.554688 215.2117 145277.390625 216.141006 1854.609009 END IONS BEGIN IONS TITLE=CCMSLIB00016351962 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(5-7(2)15)13-10(12)14-18-4-3-8(11)9(16)17/h6,8H,3-5,11H2,1-2H3,(H,16,17)(H3,12,13,14)/t6?,8-/m0/s1 INCHIAUX=VONLWBFILMGJGT-XDKWHASVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351962 SCANS=8935 52.631001 2365.769531 53.11776 2234.438965 54.196529 2877.992676 58.04084 4366.090332 58.065941 11061.725586 59.048759 5020.036133 60.045219 12795.696289 60.04789 3024.22998 60.4827 2456.753906 61.596729 2470.847168 65.384666 2598.317139 70.442787 2258.181641 72.045029 10317.28125 72.081284 3733.568604 74.060799 45415.71875 76.051247 32290.107422 84.056084 7154.837402 84.08139 81327.539062 84.086258 5571.647461 85.040283 10172.273438 92.550468 14232.161133 98.096703 4449.053223 100.076187 16233.71582 102.066589 128048.882812 102.072113 2458.58374 116.082092 788247.625 117.102768 4011.516113 118.050087 74187.960938 128.070694 51043.058594 130.122971 3692.084717 140.106918 86473.304688 142.097275 12734.886719 144.065674 7273.008789 152.958252 4614.762207 155.462799 2672.928223 158.128677 8713.880859 158.1539 86831.398438 158.166367 6773.15332 159.087296 4687.070312 159.123978 116383.242188 160.071594 236903.390625 174.091812 10092.890625 174.112549 6176.605957 177.086761 2082.583252 177.098038 86358.734375 177.113815 3375.002441 185.103195 9008.235352 198.017044 886817.75 199.019699 10278.074219 199.154495 4284.515137 203.113708 591731.0625 216.028214 9325.046875 220.141754 15757.473633 223.999603 3137.245605 243.144272 4404.756348 261.130157 7555.792969 261.155609 114251.898438 261.190948 18390.136719 261.252167 19024.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016351963 PEPMASS=283.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(5-7(2)15)13-10(12)14-18-4-3-8(11)9(16)17/h6,8H,3-5,11H2,1-2H3,(H,16,17)(H3,12,13,14)/t6?,8-/m0/s1 INCHIAUX=VONLWBFILMGJGT-XDKWHASVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351963 SCANS=8936 59.61478 1902.816772 66.413887 1729.956055 84.081688 2742.917725 85.019096 1753.931885 90.977379 5028.315918 92.548576 4042.059814 92.554497 5123.145508 98.032951 2064.051514 133.88063 2687.30542 139.04776 2913.63208 140.03157 4707.893066 142.102158 2285.814209 145.802383 1948.387817 148.043518 2540.070312 158.963516 2210.294922 165.063278 2271.761719 168.082428 12049.801758 179.08931 3422.504883 181.069672 2659.804443 181.105804 86284.648438 181.122101 3109.830322 182.053619 25001.037109 199.080215 38383.777344 208.094589 7680.80127 220.14151 21426.927734 220.161697 24728.609375 223.105453 6995.137695 223.141388 6192.806152 224.124756 3940.766357 224.145554 10031.303711 225.095612 105843.171875 238.172318 6213.85791 241.172241 3000.492432 265.162903 6013.848633 283.113495 1930.237305 283.13855 61611.855469 283.193451 116947.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016351964 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(5-7(2)15)13-8(9(16)17)3-4-18-14-10(11)12/h6,8,13H,3-5H2,1-2H3,(H,16,17)(H4,11,12,14)/t6?,8-/m0/s1 INCHIAUX=JBBHUSFWDMJOAW-XDKWHASVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351964 SCANS=8937 52.631001 2365.769531 53.11776 2234.438965 54.196529 2877.992676 58.04084 4366.090332 58.065941 11061.725586 59.048759 5020.036133 60.045219 12795.696289 60.04789 3024.22998 60.4827 2456.753906 61.596729 2470.847168 65.384666 2598.317139 70.442787 2258.181641 72.045029 10317.28125 72.081284 3733.568604 74.060799 45415.71875 76.051247 32290.107422 84.056084 7154.837402 84.08139 81327.539062 84.086258 5571.647461 85.040283 10172.273438 92.550468 14232.161133 98.096703 4449.053223 100.076187 16233.71582 102.066589 128048.882812 102.072113 2458.58374 116.082092 788247.625 117.102768 4011.516113 118.050087 74187.960938 128.070694 51043.058594 130.122971 3692.084717 140.106918 86473.304688 142.097275 12734.886719 144.065674 7273.008789 152.958252 4614.762207 155.462799 2672.928223 158.128677 8713.880859 158.1539 86831.398438 158.166367 6773.15332 159.087296 4687.070312 159.123978 116383.242188 160.071594 236903.390625 174.091812 10092.890625 174.112549 6176.605957 177.086761 2082.583252 177.098038 86358.734375 177.113815 3375.002441 185.103195 9008.235352 198.017044 886817.75 199.019699 10278.074219 199.154495 4284.515137 203.113708 591731.0625 216.028214 9325.046875 220.141754 15757.473633 223.999603 3137.245605 243.144272 4404.756348 261.130157 7555.792969 261.155609 114251.898438 261.190948 18390.136719 261.252167 19024.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016351965 PEPMASS=283.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C10H20N4O4/c1-6(5-7(2)15)13-8(9(16)17)3-4-18-14-10(11)12/h6,8,13H,3-5H2,1-2H3,(H,16,17)(H4,11,12,14)/t6?,8-/m0/s1 INCHIAUX=JBBHUSFWDMJOAW-XDKWHASVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351965 SCANS=8938 59.61478 1902.816772 66.413887 1729.956055 84.081688 2742.917725 85.019096 1753.931885 90.977379 5028.315918 92.548576 4042.059814 92.554497 5123.145508 98.032951 2064.051514 133.88063 2687.30542 139.04776 2913.63208 140.03157 4707.893066 142.102158 2285.814209 145.802383 1948.387817 148.043518 2540.070312 158.963516 2210.294922 165.063278 2271.761719 168.082428 12049.801758 179.08931 3422.504883 181.069672 2659.804443 181.105804 86284.648438 181.122101 3109.830322 182.053619 25001.037109 199.080215 38383.777344 208.094589 7680.80127 220.14151 21426.927734 220.161697 24728.609375 223.105453 6995.137695 223.141388 6192.806152 224.124756 3940.766357 224.145554 10031.303711 225.095612 105843.171875 238.172318 6213.85791 241.172241 3000.492432 265.162903 6013.848633 283.113495 1930.237305 283.13855 61611.855469 283.193451 116947.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016351966 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C13H19NO3/c1-9(7-10(2)15)14-6-5-11-3-4-12(16)13(17)8-11/h3-4,8-9,14,16-17H,5-7H2,1-2H3 INCHIAUX=YENUBIHXSUVGGS-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351966 SCANS=8939 51.706951 119478.46875 52.842312 127936.65625 59.703419 154027.0 61.35725 126065.648438 62.941608 142332.375 65.365646 176015.71875 65.476257 156872.65625 69.070427 594503.125 79.054947 329229.25 86.09697 292123.96875 91.05442 260386.34375 92.550507 542531.75 104.107361 1097029.125 106.065567 2282010.0 107.049316 1064336.875 118.795753 179018.953125 132.080841 1834662.75 134.096252 1703736.5 135.044006 18165970.0 135.054642 437162.09375 150.091019 192787.4375 152.070526 8135667.5 174.127777 757690.625 178.086121 10603399.0 178.102112 357121.875 178.109344 223253.8125 192.13829 5621016.5 195.978806 158713.53125 220.133362 1674558.625 238.143478 27267948.0 238.183594 221591.28125 238.192657 371847.96875 246.204971 193467.234375 246.771866 191402.984375 255.62796 173045.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016351967 PEPMASS=260.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C13H19NO3/c1-9(7-10(2)15)14-6-5-11-3-4-12(16)13(17)8-11/h3-4,8-9,14,16-17H,5-7H2,1-2H3 INCHIAUX=YENUBIHXSUVGGS-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351967 SCANS=8940 50.378269 1515.515869 59.032822 1668.82312 59.371059 1791.987061 62.7603 1672.834961 64.100952 1685.255737 65.90451 1735.984131 69.596069 1607.359619 71.982773 16035.296875 90.458038 1844.135132 91.268791 1809.267822 92.548477 2369.111328 105.752632 1758.841797 113.787857 1755.395508 126.088997 140635.8125 126.102753 2882.810059 129.031158 9121.692383 142.122498 4654.32373 155.118103 3293.920654 157.026169 11520.150391 166.937454 2134.161133 174.093414 3240.091064 176.070312 2218.954102 188.962357 2212.791016 201.123062 7367.457031 214.120758 1849.200073 216.135742 28752.792969 219.115158 3130.708252 222.709518 2238.918213 248.693756 2061.950439 260.125519 192732.703125 260.156647 3329.723877 260.167542 3347.696777 260.219299 3467.335205 282.852844 2465.962402 END IONS BEGIN IONS TITLE=CCMSLIB00016351968 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-7(6-8(2)11)10-5-3-4-9(12)13/h7,10H,3-6H2,1-2H3,(H,12,13) INCHIAUX=FDTQVFSHKPUJJE-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351968 SCANS=8941 54.692951 40574.464844 54.96323 42022.769531 56.050621 50656.417969 69.034218 130066.289062 73.481247 51358.0625 75.256592 50156.773438 84.08139 117512.875 86.06031 81177.96875 87.039673 94990.359375 87.044662 1372292.5 87.049957 75897.726562 92.551376 197296.34375 102.797058 49299.847656 112.075996 7515585.5 130.065994 201798.609375 130.070511 134324.5 130.086319 33278790.0 130.106659 204925.3125 133.725723 58400.460938 135.494141 50747.078125 153.53006 58448.457031 162.464691 47203.820312 188.11113 118851.507812 188.128098 2374888.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351969 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-7(6-8(2)11)10-5-3-4-9(12)13/h7,10H,3-6H2,1-2H3,(H,12,13) INCHIAUX=FDTQVFSHKPUJJE-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351969 SCANS=8942 56.60088 224170.203125 64.414703 194181.078125 71.760849 201064.234375 74.13073 267626.5 86.060707 392733.6875 87.044724 3360378.5 112.076027 19488248.0 114.721512 234248.84375 130.066513 442434.90625 130.086334 80755856.0 146.081985 256712.21875 150.02977 246474.796875 188.128143 6092459.5 END IONS BEGIN IONS TITLE=CCMSLIB00016351970 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCC(=O)O INCHI=InChI=1S/C9H17NO3/c1-7(6-8(2)11)10-5-3-4-9(12)13/h7,10H,3-6H2,1-2H3,(H,12,13) INCHIAUX=FDTQVFSHKPUJJE-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351970 SCANS=8943 50.90498 11329.777344 69.034126 24768.966797 69.07048 17756.453125 79.477676 14208.793945 82.065903 16285.141602 84.081383 28278.808594 87.044617 458876.25 92.550331 42452.117188 100.076233 18650.416016 102.055397 53457.824219 103.800919 16253.057617 112.076027 2413959.25 128.070953 88357.609375 130.065826 76920.460938 130.075867 52081.425781 130.086334 10897124.0 130.112274 17691.041016 140.378342 15755.916992 146.081284 62815.773438 177.108307 16879.574219 188.109482 26740.189453 188.128128 874655.5625 188.142731 44040.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016351971 PEPMASS=196.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O/c1-8(5-9(2)14)12-4-3-10-6-11-7-13-10/h6-8,12H,3-5H2,1-2H3,(H,11,13) INCHIAUX=OJJRSNVVIDOMSI-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351971 SCANS=8944 54.05069 2119.187012 57.05859 1992.864746 61.128689 2359.471924 66.152603 2354.979004 67.8153 2519.564941 68.050217 2844.15332 83.060783 8078.696289 84.080833 3056.062256 85.065529 3598.783936 92.550873 4211.199707 95.060829 316833.90625 95.066048 5733.87207 110.06028 2950.888428 110.071503 5132.803223 112.087219 259073.859375 112.093803 4327.581543 114.091698 15602.795898 121.064537 4210.616211 137.059769 23194.267578 138.062759 18067.738281 138.080521 26619.998047 138.084915 25134.408203 138.102524 3779869.75 138.11969 15556.80957 138.124786 27291.761719 138.131104 11725.5 141.900787 3137.752686 142.553757 2949.288574 151.075226 5271.189941 161.10759 5384.802734 178.121033 2782.327148 178.133759 217444.515625 196.094955 18122.53125 196.115601 5960.243652 196.128098 4679.456055 196.144852 131684.140625 196.162796 5027.071777 END IONS BEGIN IONS TITLE=CCMSLIB00016351972 PEPMASS=196.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O/c1-8(5-9(2)14)12-4-3-10-6-11-7-13-10/h6-8,12H,3-5H2,1-2H3,(H,11,13) INCHIAUX=OJJRSNVVIDOMSI-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351972 SCANS=8945 55.99297 93742.390625 56.05027 101924.367188 83.060928 291531.75 86.473892 108065.0 92.549599 185559.03125 92.554611 179808.5625 95.060837 8228398.5 95.065781 161953.46875 95.123466 95824.773438 112.087219 6728522.5 112.098839 170991.78125 138.074142 234753.8125 138.080399 714968.1875 138.084793 520216.375 138.102524 96694088.0 138.119797 496015.28125 138.124771 628809.0625 138.130661 246654.390625 138.891357 109443.109375 177.630264 113125.851562 178.133789 5978153.5 196.144257 2169210.0 203.719345 119742.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016351973 PEPMASS=273.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-8(7-9(2)17)16-12(14)15-6-4-3-5-10(13)11(18)19/h8,10H,3-7,13H2,1-2H3,(H,18,19)(H3,14,15,16)/t8?,10-/m0/s1 INCHIAUX=RICCAKJKSYDHIV-HTLJXXAVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351973 SCANS=8946 50.00235 20508.496094 51.245251 19403.708984 60.05648 25089.388672 60.862919 20423.503906 66.498398 25062.277344 84.076279 46172.886719 84.081413 1098128.75 85.065422 29914.283203 86.097023 185801.953125 92.550751 104192.632812 96.081047 82345.53125 96.918892 22943.212891 97.076309 24590.990234 97.741287 24634.675781 99.09201 188327.296875 111.091904 81932.429688 112.112373 3040935.75 126.102722 602788.8125 128.118286 816630.5625 129.138412 149931.375 130.086273 203205.546875 144.113083 1316016.625 148.034744 124751.875 152.14299 38248.324219 154.133728 867172.5625 155.117767 47494.53125 156.101944 108343.054688 156.813202 25579.759766 171.160278 5845669.0 172.107819 323820.53125 189.134445 4770221.0 189.169861 31692.138672 198.123795 116464.460938 211.191162 194948.921875 215.150116 3044500.5 221.219788 25807.310547 273.161316 49981.882812 273.191681 984573.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351974 PEPMASS=295.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-8(7-9(2)17)16-12(14)15-6-4-3-5-10(13)11(18)19/h8,10H,3-7,13H2,1-2H3,(H,18,19)(H3,14,15,16)/t8?,10-/m0/s1 INCHIAUX=RICCAKJKSYDHIV-HTLJXXAVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351974 SCANS=8947 55.083099 3099.08252 68.029541 3406.440674 90.977203 173148.015625 90.982841 9465.261719 92.548042 7680.015137 92.554062 11203.267578 106.06282 12822.954102 136.111893 3440.024902 149.068741 3270.874023 150.05249 22108.425781 151.050415 5309.772461 151.084167 3537.369141 151.120483 76858.4375 152.068176 5766.108398 158.953384 1993.290894 158.963943 133379.53125 166.095001 20006.84375 166.828766 4843.98291 169.094437 5652.431641 174.092285 4177.875 176.079498 35554.128906 176.115463 15141.514648 177.063843 4120.091797 177.099319 4344.287109 193.106384 21284.394531 193.142334 550477.375 194.090179 29528.019531 211.116364 308443.875 219.120789 4143.848145 220.105942 6911.506836 226.951523 31648.271484 233.172806 13355.448242 237.066711 3997.621094 237.131882 847831.0 248.560089 3904.10791 254.098221 4326.841309 256.059021 10751.664062 277.163605 9814.93457 295.173767 197198.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016351975 PEPMASS=273.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-8(7-9(2)17)16-10(11(18)19)5-3-4-6-15-12(13)14/h8,10,16H,3-7H2,1-2H3,(H,18,19)(H4,13,14,15)/t8?,10-/m0/s1 INCHIAUX=QLBBDXLQZPOOKS-HTLJXXAVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351975 SCANS=8948 50.00235 20508.496094 51.245251 19403.708984 60.05648 25089.388672 60.862919 20423.503906 66.498398 25062.277344 84.076279 46172.886719 84.081413 1098128.75 85.065422 29914.283203 86.097023 185801.953125 92.550751 104192.632812 96.081047 82345.53125 96.918892 22943.212891 97.076309 24590.990234 97.741287 24634.675781 99.09201 188327.296875 111.091904 81932.429688 112.112373 3040935.75 126.102722 602788.8125 128.118286 816630.5625 129.138412 149931.375 130.086273 203205.546875 144.113083 1316016.625 148.034744 124751.875 152.14299 38248.324219 154.133728 867172.5625 155.117767 47494.53125 156.101944 108343.054688 156.813202 25579.759766 171.160278 5845669.0 172.107819 323820.53125 189.134445 4770221.0 189.169861 31692.138672 198.123795 116464.460938 211.191162 194948.921875 215.150116 3044500.5 221.219788 25807.310547 273.161316 49981.882812 273.191681 984573.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016351976 PEPMASS=295.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H24N4O3/c1-8(7-9(2)17)16-10(11(18)19)5-3-4-6-15-12(13)14/h8,10,16H,3-7H2,1-2H3,(H,18,19)(H4,13,14,15)/t8?,10-/m0/s1 INCHIAUX=QLBBDXLQZPOOKS-HTLJXXAVSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351976 SCANS=8949 55.083099 3099.08252 68.029541 3406.440674 90.977203 173148.015625 90.982841 9465.261719 92.548042 7680.015137 92.554062 11203.267578 106.06282 12822.954102 136.111893 3440.024902 149.068741 3270.874023 150.05249 22108.425781 151.050415 5309.772461 151.084167 3537.369141 151.120483 76858.4375 152.068176 5766.108398 158.953384 1993.290894 158.963943 133379.53125 166.095001 20006.84375 166.828766 4843.98291 169.094437 5652.431641 174.092285 4177.875 176.079498 35554.128906 176.115463 15141.514648 177.063843 4120.091797 177.099319 4344.287109 193.106384 21284.394531 193.142334 550477.375 194.090179 29528.019531 211.116364 308443.875 219.120789 4143.848145 220.105942 6911.506836 226.951523 31648.271484 233.172806 13355.448242 237.066711 3997.621094 237.131882 847831.0 248.560089 3904.10791 254.098221 4326.841309 256.059021 10751.664062 277.163605 9814.93457 295.173767 197198.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016351977 PEPMASS=216.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H17NO4/c1-6(3-7(2)12)11-5-8(13)4-9(11)10(14)15/h6,8-9,13H,3-5H2,1-2H3,(H,14,15) INCHIAUX=RTBSVZNWXPERDK-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351977 SCANS=8950 64.17775 3812.388428 65.068062 3845.174561 71.982803 387131.09375 77.081627 4570.777344 78.102654 3418.474365 79.627243 4037.642578 85.019073 277467.375 85.023407 4230.769531 86.015427 281948.75 86.01992 3283.771484 86.021004 7015.41748 86.026543 4111.874512 86.060654 50091.773438 90.971733 6460.400391 90.977173 119706.359375 92.55294 21911.791016 112.075737 17363.126953 128.689011 4116.727051 130.086411 19250.800781 145.177948 3951.165283 148.034363 64988.382812 158.046005 7365.637695 158.054138 18327.619141 158.059464 17440.513672 158.08107 2900603.5 158.107971 20055.265625 158.115936 8804.449219 177.071503 12009.481445 216.122559 46345.9375 216.140732 5875.745117 216.214371 41557.921875 234.277298 5106.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016351978 PEPMASS=238.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H17NO4/c1-6(3-7(2)12)11-5-8(13)4-9(11)10(14)15/h6,8-9,13H,3-5H2,1-2H3,(H,14,15) INCHIAUX=RTBSVZNWXPERDK-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351978 SCANS=8951 53.929119 7320.377441 58.681839 8403.772461 63.147591 6282.707031 72.431267 7007.719727 74.879951 6323.031738 126.821442 7629.663574 131.684021 8216.400391 135.04393 24227.365234 136.073257 15872.977539 154.047333 359366.40625 154.059982 17263.412109 158.080963 39690.886719 162.051971 12832.189453 176.065552 18437.349609 178.0849 8982.079102 180.03006 32296.132812 180.062927 4361168.0 180.095825 32218.113281 199.16362 13605.270508 205.393372 8252.75293 238.104553 219230.0 238.143707 31259.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016351979 PEPMASS=282.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-8(5-9(2)16)15-11(14(19)20)6-10-3-4-12(17)13(18)7-10/h3-4,7-8,11,15,17-18H,5-6H2,1-2H3,(H,19,20) INCHIAUX=JWYKOCMTOOCDJY-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351979 SCANS=8952 56.050228 4087.298584 59.833191 2165.227295 68.140938 2046.442505 69.070557 2353.141846 69.67588 2078.010254 91.054482 2797.72583 92.552567 11070.0625 94.591339 2185.594971 100.039467 2752.88208 102.048531 5465.905762 102.055367 147320.546875 102.060516 2352.078369 102.062347 2419.579834 112.425949 2232.929199 123.044212 12513.55957 135.044235 22925.476562 137.059708 7095.506836 139.038803 38978.210938 142.084686 2523.045654 149.05925 2486.669434 150.05542 10856.46875 152.070587 68754.53125 153.054489 2418.085449 160.07576 9418.410156 160.096619 26043.511719 161.059479 31394.617188 163.038635 13905.700195 163.074951 5916.137207 178.086151 377190.59375 180.101639 34080.703125 181.049545 58897.226562 181.064789 2328.033447 195.052155 4550.599609 196.060349 10435.864258 196.097168 10870.176758 206.080994 9774.0625 207.065079 9181.342773 222.075592 24527.486328 224.091537 757512.4375 236.128067 8579.962891 240.120499 34436.96875 241.12381 154199.203125 243.816681 2244.743652 282.107605 4241.688965 282.133759 37700.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016351980 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15) INCHIAUX=BKTADOVAKUYMTA-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351980 SCANS=8953 51.252529 15666.610352 55.359169 17146.669922 56.050369 75881.257812 70.066093 28343.869141 86.097008 386812.84375 92.55294 46358.53125 102.048553 27558.8125 102.055367 830449.125 112.112358 2594575.5 130.122681 589589.625 158.082535 37047.003906 158.117462 10704359.0 158.144196 60491.664062 162.860107 21064.419922 170.15387 115445.265625 179.342133 17870.113281 216.143295 102131.023438 216.158524 107214.953125 230.046539 19398.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016351981 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-7(2)5-10(11(14)15)12-8(3)6-9(4)13/h7-8,10,12H,5-6H2,1-4H3,(H,14,15) INCHIAUX=BKTADOVAKUYMTA-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351981 SCANS=8954 50.407082 13293.510742 55.572201 15093.296875 56.050449 89009.710938 67.82618 22155.634766 69.070862 17320.283203 72.746841 14913.075195 86.096992 384365.9375 92.549744 22754.789062 96.615662 16608.662109 100.018272 18634.742188 102.048523 36821.109375 102.055328 892738.5 112.076241 32162.388672 112.112343 2666569.75 130.122681 746982.75 130.132523 38874.511719 149.047684 19228.46875 156.082458 145417.375 158.117416 13173468.0 158.144501 95092.242188 170.153976 120673.867188 174.093033 142105.59375 198.12912 61715.300781 216.140167 507776.5625 216.159561 119244.039062 234.150269 39432.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016351982 PEPMASS=246.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C11H19NO5/c1-6(5-7(2)13)12-10(11(15)16)8(3)17-9(4)14/h6,8,10,12H,5H2,1-4H3,(H,15,16)/t6?,8-,10+/m1/s1 INCHIAUX=DXBBQMDNUUJSPL-VFBCBRKLSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351982 SCANS=8955 50.53878 3013.542236 56.05027 21949.230469 56.344189 3613.166748 56.363071 3495.022461 66.0047 3201.315918 68.050728 3266.686035 74.060661 10867.024414 76.843193 3874.140137 81.664543 3749.669922 82.065758 105586.296875 84.08152 23040.251953 84.085609 3661.540283 86.889351 3799.606201 92.550667 6918.265137 98.096771 6123.466309 100.076134 44045.164062 102.055367 98966.640625 103.531952 4833.907227 116.070976 23385.376953 118.085831 5558.452148 124.111816 6502.935059 126.662376 4849.515625 128.070679 565979.625 140.107239 6964.131836 142.086243 47441.660156 144.06575 16090.186523 145.049347 25713.941406 146.0811 853267.3125 168.101593 12916.930664 186.112228 38020.011719 188.091629 1367636.0 204.113693 9421.010742 246.133865 25223.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016351983 PEPMASS=246.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C11H19NO5/c1-6(5-7(2)13)12-10(11(15)16)8(3)17-9(4)14/h6,8,10,12H,5H2,1-4H3,(H,15,16)/t6?,8-,10+/m1/s1 INCHIAUX=DXBBQMDNUUJSPL-VFBCBRKLSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351983 SCANS=8956 51.67828 8186.365723 56.050381 71893.625 68.634201 8376.439453 74.060677 20098.738281 77.627617 9871.738281 82.065788 274640.5 84.044907 12548.597656 84.081413 58519.710938 89.84127 11473.638672 90.929123 11107.889648 92.552856 25107.078125 100.076042 131649.765625 102.055389 230217.328125 112.25116 10170.069336 116.070976 52385.929688 124.402763 13703.294922 128.070679 1329191.125 142.086121 104423.398438 144.066437 22016.197266 144.079483 11164.726562 145.049286 75393.265625 146.081116 2023899.5 168.102707 18969.689453 186.112564 96130.75 188.056702 23713.953125 188.09166 3533184.0 204.113464 27359.373047 246.134659 74811.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016351984 PEPMASS=246.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C11H19NO5/c1-6(5-7(2)13)12-10(11(15)16)8(3)17-9(4)14/h6,8,10,12H,5H2,1-4H3,(H,15,16)/t6?,8-,10+/m1/s1 INCHIAUX=DXBBQMDNUUJSPL-VFBCBRKLSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351984 SCANS=8957 51.872742 5183.135742 53.897018 5474.641602 56.04805 6464.401367 56.050388 36305.011719 65.377037 5991.803223 74.060631 9690.74707 82.065804 167703.53125 84.081421 50580.125 92.548599 10314.625977 92.553589 9637.330078 98.096939 9054.249023 100.076241 82638.234375 102.048424 7126.711914 102.055344 140211.34375 107.761452 5760.743164 116.07122 34141.148438 124.113098 6209.427734 124.718407 6511.32959 128.060898 16012.291992 128.070709 899136.4375 140.106796 10778.225586 142.086258 76862.210938 144.065643 26111.882812 144.080704 30625.142578 145.049438 47184.707031 145.084183 39294.738281 146.081116 1354850.25 168.101974 24959.712891 175.667908 6166.207031 186.112244 73665.96875 188.091675 2307620.75 188.118774 11730.019531 188.125458 17162.410156 197.809875 5915.037109 204.112488 5674.644531 211.637192 6681.539062 246.133606 57480.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016351985 PEPMASS=246.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C11H19NO5/c1-6(5-7(2)13)12-10(11(15)16)8(3)17-9(4)14/h6,8,10,12H,5H2,1-4H3,(H,15,16)/t6?,8-,10+/m1/s1 INCHIAUX=DXBBQMDNUUJSPL-VFBCBRKLSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351985 SCANS=8958 56.050308 16114.466797 60.08168 4539.422363 74.060837 3455.076416 75.681396 3807.809814 82.065781 91602.585938 84.04483 4282.098633 84.081413 23715.117188 92.550507 8855.24707 97.975159 3011.856445 98.060577 3559.374756 98.097 4577.662109 100.065453 3360.503174 100.076103 40547.050781 102.055344 76743.257812 110.060501 4176.095215 116.0709 17623.310547 121.142387 3087.179688 123.289139 4248.144531 128.050842 4154.620605 128.070679 536812.125 140.107483 4247.331543 142.086105 36406.75 144.065659 13169.450195 145.049591 29365.375 146.081116 794972.375 155.772247 2986.301514 168.102097 9416.65918 180.18103 2967.606201 180.301971 3558.533691 186.112289 34529.839844 188.057022 7078.544922 188.091675 1215901.625 199.144821 3904.75293 200.12767 4924.395996 201.333908 3143.766602 246.133484 22080.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016351986 PEPMASS=206.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1ccccc1 INCHI=InChI=1S/C13H19NO/c1-11(10-12(2)15)14-9-8-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3 INCHIAUX=NQCIOCSQYXULQC-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351986 SCANS=8959 51.671341 13368.643555 58.8255 18202.451172 59.948891 13512.430664 72.79686 16677.214844 83.384331 16220.630859 91.054771 355141.21875 92.549309 40206.707031 92.554619 27352.417969 102.09198 34152.902344 103.054893 22925.695312 105.070259 3171496.25 114.091179 18657.900391 120.080879 188626.765625 131.085892 31566.146484 146.096298 50937.335938 148.102661 84822.835938 148.111969 6685301.5 159.231064 19330.017578 162.12709 180069.078125 164.106705 151172.0625 188.143341 39663.210938 206.153854 5145153.0 206.186264 51403.691406 206.19281 34705.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016351987 PEPMASS=261.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C15H20N2O2/c1-10(7-11(2)18)16-6-5-12-9-17-15-4-3-13(19)8-14(12)15/h3-4,8-10,16-17,19H,5-7H2,1-2H3 INCHIAUX=APHRCYUGSVEJRB-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351987 SCANS=8960 50.465881 4655.242188 56.050251 21826.421875 58.065979 6125.541016 60.6339 5314.333496 62.221371 5052.317383 66.136192 6148.085449 67.18071 5623.878906 72.086067 6014.209961 78.022133 5822.045898 92.548767 9075.828125 92.55397 14644.688477 114.083313 8278.231445 114.091652 403704.3125 114.103607 8386.706055 115.09507 7639.711914 117.971313 5828.572754 132.08075 24692.056641 134.059845 11456.573242 148.075928 30842.669922 160.047623 27213.931641 160.075592 3300071.5 174.077866 11315.943359 174.090881 43385.300781 175.087204 12032.582031 175.102753 10848.625977 176.070877 9212.557617 186.091492 62669.441406 203.117706 741010.75 205.096527 7477.026855 223.155655 60781.941406 232.158783 6843.120605 234.175751 27117.634766 234.200974 5955.281738 258.278168 6447.794434 261.130646 11286.533203 261.15918 376482.75 261.180817 24620.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016351988 PEPMASS=261.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C15H20N2O2/c1-10(7-11(2)18)16-6-5-12-9-17-15-4-3-13(19)8-14(12)15/h3-4,8-10,16-17,19H,5-7H2,1-2H3 INCHIAUX=APHRCYUGSVEJRB-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351988 SCANS=8961 52.511341 1671.581543 56.0504 3236.936768 58.066002 40983.726562 61.845081 1872.529663 71.2453 1830.005859 71.799477 2146.154053 72.081497 3774.510986 92.548378 4643.283691 92.554237 6539.585449 98.090141 1946.950073 98.096687 9178.836914 104.107193 4810.303223 114.091682 55038.03125 116.107193 49243.53125 118.065338 16932.800781 118.08638 12813.188477 129.093506 2799.875244 129.102478 31832.210938 130.065063 9697.28125 132.080948 4644.927734 144.080597 30754.533203 144.100204 2414.980713 144.304092 2339.998291 146.059601 2957.368408 148.075531 7709.339355 153.321442 2243.18042 155.117569 19398.132812 157.075775 21841.408203 157.096954 5762.805664 158.059982 37561.390625 158.096725 3683.386963 160.075562 496037.71875 174.07872 17298.496094 174.091461 6021.060059 175.086929 25837.691406 175.107864 18183.568359 176.07106 2509.569092 183.091782 3715.250977 185.107712 7317.807617 186.091141 10625.828125 194.586731 2114.52124 199.122635 7587.804688 201.102493 16548.738281 201.123276 34408.675781 203.117691 98854.398438 215.176056 3391.881592 219.114899 2386.3125 223.15509 56505.960938 225.137634 2539.879395 232.160522 3972.655762 234.176239 21439.71875 243.148819 61092.332031 243.170273 5787.745117 261.159058 238922.40625 261.181458 140621.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016351989 PEPMASS=232.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C7H15NO4S/c1-6(5-7(2)9)8-3-4-13(10,11)12/h6,8H,3-5H2,1-2H3,(H,10,11,12) INCHIAUX=JJJCGMFBYUCHEE-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351989 SCANS=8962 51.418869 2506.744141 66.498772 2767.687744 66.705917 2865.126709 77.509003 2989.299805 91.148849 2718.400391 92.259659 2753.150635 92.549271 3571.593018 92.554047 3499.117676 95.829308 3355.797119 150.102127 4185.837402 164.034241 2985.908447 170.376434 2733.994385 174.019485 1284379.0 174.076889 5034.85791 174.090988 36771.171875 175.097794 64044.390625 184.095978 6710.202637 186.111816 6466.699219 186.16153 3027.959717 190.0495 28953.085938 191.053925 5909.705078 202.105896 15261.290039 204.105133 5724.107422 204.122681 21785.939453 214.05162 5166.439453 214.08754 7165.285156 232.061707 25413.705078 232.096405 23591.068359 232.119278 6599.482422 232.157562 21603.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016351990 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O/c1-11(9-12(2)18)16-8-7-13-10-17-15-6-4-3-5-14(13)15/h3-6,10-11,16-17H,7-9H2,1-2H3 INCHIAUX=KRVLOYPEOLKIPY-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351990 SCANS=8963 56.05032 112829.539062 57.15974 16484.982422 61.600948 18802.769531 62.71027 18328.773438 71.437508 23292.560547 77.137642 18661.296875 79.503181 19026.123047 85.430923 19287.185547 92.552231 61233.074219 114.079552 29502.349609 114.083511 49660.648438 114.091637 1681127.125 114.097748 31707.300781 118.064827 38773.316406 132.08075 56916.722656 135.123627 21317.105469 143.072708 34180.371094 144.08075 8613156.0 144.104233 70195.210938 156.980927 21897.503906 158.085022 34197.304688 158.096664 170931.328125 159.091614 43097.9375 170.096527 169295.796875 185.107162 29190.681641 187.122894 2653212.0 227.153 23901.240234 245.164658 1237538.125 245.185196 24358.724609 261.908295 22607.658203 END IONS BEGIN IONS TITLE=CCMSLIB00016351991 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H20N2O/c1-11(9-12(2)18)16-8-7-13-10-17-15-6-4-3-5-14(13)15/h3-6,10-11,16-17H,7-9H2,1-2H3 INCHIAUX=KRVLOYPEOLKIPY-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351991 SCANS=8964 56.050331 21047.519531 82.007271 5850.537109 84.260147 5546.273926 87.044647 7585.354492 102.092117 8902.523438 105.070213 51643.128906 114.091583 480907.21875 114.128349 6657.069824 122.096626 53004.105469 132.080719 24010.255859 144.080688 2427454.75 158.083908 9654.719727 158.095963 48145.015625 159.091812 20961.585938 160.075577 7167.187012 170.096115 53255.644531 187.122818 703678.6875 200.181946 15686.602539 200.324158 6457.937988 228.138519 9370.887695 228.86731 6806.054688 243.166489 23100.796875 245.164368 362162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016351992 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO2/c1-10(9-11(2)15)14-8-7-12-3-5-13(16)6-4-12/h3-6,10,14,16H,7-9H2,1-2H3 INCHIAUX=UDWHNHOGZFEWPS-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351992 SCANS=8965 59.04985 6723.40918 59.519341 1660.167358 69.070671 2533.26709 83.086021 2817.608643 91.054787 145093.3125 91.059372 1749.634033 92.549202 7919.017578 92.555367 4148.771973 101.060127 56405.617188 105.070236 354463.3125 106.073578 2814.773926 117.070557 3602.328125 119.085892 17830.167969 120.081108 8115.441406 120.089287 6960.313965 122.068604 2526.141357 122.096542 28537.40625 122.104057 2918.528809 133.101547 2179.57251 134.09642 76330.960938 136.111954 5320.776855 137.096298 7354.316895 138.090912 2984.248047 138.09967 15107.429688 145.101791 3502.39209 146.096344 22318.75 148.111984 57830.5625 148.12352 2935.360596 161.096344 3796.026367 162.099503 22698.664062 162.112976 2429.184082 162.115189 1726.672241 162.127594 96182.007812 164.09169 3034.557617 164.094727 2073.857666 164.106918 249664.15625 179.106201 13632.579102 180.109955 84047.765625 180.125122 3260.942139 180.13649 4092.814209 183.185654 2167.041992 190.159012 13793.150391 204.13829 60025.265625 204.174622 77420.210938 222.128448 10334.068359 222.149811 213267.53125 222.18486 516215.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016351993 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C13H19NO2/c1-10(9-11(2)15)14-8-7-12-3-5-13(16)6-4-12/h3-6,10,14,16H,7-9H2,1-2H3 INCHIAUX=UDWHNHOGZFEWPS-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch2_P7_B12.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351993 SCANS=8966 50.26107 3870.019287 65.039993 4188.290527 67.012192 3949.472656 73.773933 3798.192627 77.03923 5572.544434 79.90374 4203.246094 91.054863 8185.754883 92.551117 10772.490234 93.070374 16230.959961 95.04982 5334.571777 102.091713 26513.886719 103.054764 12080.332031 105.070343 4590.169434 121.064972 2221740.5 121.083008 14166.044922 145.049286 5111.90625 146.096222 7662.210449 147.079651 6515.339355 164.078506 21371.429688 164.084396 16019.813477 164.106949 3531404.0 164.135269 22080.134766 164.935501 4257.413574 222.148605 354915.65625 222.183945 9175.333008 END IONS BEGIN IONS TITLE=CCMSLIB00016351994 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C11H15NO2/c1-2-8-12-10(11(13)14)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14) INCHIAUX=IABHDCZSZXGZGM-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351994 SCANS=8967 51.023918 348455.9375 55.234192 333686.375 58.050659 344758.34375 58.065899 2443715.75 60.0816 34549632.0 60.084011 529966.5 60.084782 503829.75 61.506809 343645.75 63.919319 353821.1875 65.413933 383511.0625 65.542686 403991.875 77.039307 942360.875 79.05117 451169.34375 79.05481 21854720.0 79.05954 662482.125 79.061813 450897.78125 92.55175 1182597.125 95.04953 4979136.5 95.923653 400383.125 106.065376 7392797.0 107.049408 81802448.0 131.085266 3886580.0 134.212036 412011.03125 135.003891 702149.3125 135.022476 3082842.0 135.027328 2382196.0 135.04393 455677696.0 135.06105 2542769.25 135.065353 3237192.5 135.077362 703170.75 137.05986 557781.1875 148.065842 488952.34375 148.087387 1847122.75 148.111862 280172320.0 150.319458 393600.09375 153.05455 2711620.75 159.080215 12542704.0 177.074844 772240.6875 177.090729 30241802.0 194.080307 1484989.375 194.088821 859991.0 194.11734 221008416.0 END IONS BEGIN IONS TITLE=CCMSLIB00016351995 PEPMASS=269.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C12H16N2O5/c1-2-5-13-9(12(16)17)6-8-3-4-11(15)10(7-8)14(18)19/h3-4,7,9,13,15H,2,5-6H2,1H3,(H,16,17)/t9-/m0/s1 INCHIAUX=QNFYMIQSNAZDOP-VIFPVBQESA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351995 SCANS=8968 53.051559 154203.484375 55.467369 143556.84375 55.775902 527119.5 58.065842 239477.90625 60.08152 1105251.0 67.277031 200976.625 67.609734 154749.34375 72.081459 299903.09375 83.010094 155987.71875 90.034508 338390.3125 92.049789 202326.65625 92.553543 244677.84375 94.041908 177641.296875 105.057716 194009.4375 106.041588 507189.53125 108.044342 354493.34375 116.070686 1101577.375 117.037193 300493.8125 117.044708 2301714.0 118.052856 230111.3125 119.060364 335472.625 120.044533 457453.3125 120.057266 237216.109375 122.02285 171186.015625 133.051758 1198390.625 134.035751 210617.3125 134.059479 186871.625 135.055313 1088668.875 135.064423 248967.265625 136.039291 2643614.5 136.360474 174700.0625 145.039444 225127.421875 146.022354 241454.59375 146.03627 269982.96875 146.047577 467083.09375 146.059982 170911.46875 148.039001 1872903.5 152.033493 291832.90625 160.074097 169965.203125 162.031006 170940.8125 163.050385 397461.96875 164.019989 290171.15625 164.033997 6456341.0 166.050095 821277.4375 168.028885 17537436.0 168.04393 412448.4375 177.114792 979750.75 177.320557 171611.328125 181.060486 38135396.0 182.044968 377670.15625 192.029327 699083.1875 195.077316 346284.8125 206.103943 276890.65625 210.024368 115579.6875 210.039398 7381151.5 223.022842 322690.09375 223.049088 622557.0625 223.062149 1817841.125 223.071167 1645607.375 223.107376 250661856.0 223.143646 1295181.0 223.153076 1824526.625 223.165741 574117.8125 223.178757 357807.15625 223.204651 306733.71875 227.065674 965930.125 231.181335 1894188.0 240.186295 291851.5 242.186752 327561.6875 251.102158 1677513.5 269.053162 736622.625 269.112732 111652536.0 269.160706 560954.4375 269.173096 730609.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016351996 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C14H20N2O/c1-3-7-15-8-6-11-10-16-14-5-4-12(17-2)9-13(11)14/h4-5,9-10,15-16H,3,6-8H2,1-2H3 INCHIAUX=BRCWNXUJOMTVDM-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351996 SCANS=8969 52.83675 168776.296875 54.307209 215883.03125 72.081467 26114704.0 72.084862 443878.4375 72.246933 211578.859375 72.369423 210119.796875 72.708542 236352.484375 88.548798 213446.75 90.601349 174154.4375 92.549072 508399.375 92.554077 348958.25 115.053802 283290.125 118.066002 210336.421875 130.065521 618494.9375 131.072525 1057940.125 136.670792 222247.5625 142.064438 454018.15625 142.485565 196949.78125 143.072617 2621836.0 144.080322 849161.375 146.096451 306906.28125 147.067627 782491.75 147.079849 536310.8125 148.075424 4964504.0 159.067642 10464261.0 162.091064 94672360.0 174.024872 435128.28125 174.050507 972977.75 174.059601 2618056.75 174.066422 1858994.875 174.091125 409651136.0 174.11554 2103127.0 174.122803 2430532.5 174.149445 563480.8125 231.325623 232063.890625 233.138885 245264.078125 233.164352 20778828.0 233.187607 578786.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016351997 PEPMASS=233.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C14H20N2O/c1-3-7-15-8-6-11-10-16-14-5-4-12(17-2)9-13(11)14/h4-5,9-10,15-16H,3,6-8H2,1-2H3 INCHIAUX=BRCWNXUJOMTVDM-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351997 SCANS=8970 60.634811 9351.185547 64.080452 10044.597656 64.359131 10105.790039 72.081482 973120.125 72.085274 18100.755859 72.08741 16043.666016 72.180298 9522.506836 74.59288 10770.483398 86.096817 40676.457031 92.550392 24597.210938 115.053619 12161.117188 130.065872 34035.429688 131.072891 46076.957031 143.072861 92009.320312 144.080551 52102.636719 144.94101 10912.036133 146.05928 16183.414062 147.068115 21649.613281 147.080002 17001.839844 148.075516 190367.4375 157.266174 13406.203125 159.055054 7894.920898 159.067581 350527.4375 160.075211 50446.210938 162.055542 59313.351562 162.091095 3562881.0 162.118591 20918.023438 174.051697 27456.019531 174.05957 103269.453125 174.091156 15028927.0 216.128235 106179.09375 233.101974 19186.28125 233.128799 39703.683594 233.164505 896709.6875 233.192276 49075.25 END IONS BEGIN IONS TITLE=CCMSLIB00016351998 PEPMASS=173.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCNC(=N)N INCHI=InChI=1S/C8H20N4/c1-2-5-11-6-3-4-7-12-8(9)10/h11H,2-7H2,1H3,(H4,9,10,12) INCHIAUX=DJGXBCWZZMDJKB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351998 SCANS=8971 53.793411 93570.75 60.056461 1994582.0 67.277847 132297.890625 67.457497 115220.90625 72.08152 4129199.0 78.249603 130027.476562 81.269676 136067.578125 90.976257 122246.421875 92.548599 521112.59375 92.555054 394205.75 97.07016 157584.40625 97.076439 2956435.5 114.08638 322982.09375 114.102852 45056744.0 114.109383 835076.0 114.12796 78604104.0 114.144783 513797.53125 156.149734 921156.75 173.175995 16186342.0 173.187363 303970.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016351999 PEPMASS=173.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCNC(=N)N INCHI=InChI=1S/C8H20N4/c1-2-5-11-6-3-4-7-12-8(9)10/h11H,2-7H2,1H3,(H4,9,10,12) INCHIAUX=DJGXBCWZZMDJKB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016351999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016351999 SCANS=8972 55.32616 3699.985107 60.056358 5617.394043 70.065781 7559.682129 72.081451 392377.625 96.770287 4770.029785 97.076576 8753.691406 100.112312 9951.361328 102.122498 3228.650146 102.128021 176081.046875 114.102867 195652.234375 114.111053 37709.539062 114.127899 6284869.5 114.144737 37106.492188 114.159233 7217.623047 128.143127 9030.727539 139.328781 4160.269043 144.080292 29612.671875 156.148834 5267.419434 156.174423 82886.046875 173.070328 9678.235352 173.135818 7856.583984 173.163147 2718.145264 173.177002 66828.9375 173.200821 250693.890625 174.090927 9193.59375 174.149719 5800.858398 END IONS BEGIN IONS TITLE=CCMSLIB00016352000 PEPMASS=195.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCNC(=N)N INCHI=InChI=1S/C8H20N4/c1-2-5-11-6-3-4-7-12-8(9)10/h11H,2-7H2,1H3,(H4,9,10,12) INCHIAUX=DJGXBCWZZMDJKB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352000 SCANS=8973 50.650669 1450.490234 56.288429 1607.051147 63.059151 1934.418701 65.011726 8531.381836 81.010612 1834.041992 87.678528 2018.869995 91.888519 1720.966064 92.550888 9124.800781 102.567467 1888.326294 137.059006 5008.470215 153.136002 217316.078125 153.145554 3543.419434 154.084808 2351.629395 157.87323 2080.70752 160.083527 6505.318359 178.094284 16259.273438 178.131241 23622.068359 185.850677 1694.714844 187.286743 1882.85437 188.424133 1997.674194 195.120697 13736.641602 195.157806 719840.4375 195.194641 5008.995605 END IONS BEGIN IONS TITLE=CCMSLIB00016352001 PEPMASS=173.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NCCCCN INCHI=InChI=1S/C8H20N4/c1-2-6-11-8(10)12-7-4-3-5-9/h2-7,9H2,1H3,(H3,10,11,12) INCHIAUX=HVEDYPSTLHLNCE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352001 SCANS=8974 53.793411 93570.75 60.056461 1994582.0 67.277847 132297.890625 67.457497 115220.90625 72.08152 4129199.0 78.249603 130027.476562 81.269676 136067.578125 90.976257 122246.421875 92.548599 521112.59375 92.555054 394205.75 97.07016 157584.40625 97.076439 2956435.5 114.08638 322982.09375 114.102852 45056744.0 114.109383 835076.0 114.12796 78604104.0 114.144783 513797.53125 156.149734 921156.75 173.175995 16186342.0 173.187363 303970.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016352002 PEPMASS=173.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NCCCCN INCHI=InChI=1S/C8H20N4/c1-2-6-11-8(10)12-7-4-3-5-9/h2-7,9H2,1H3,(H3,10,11,12) INCHIAUX=HVEDYPSTLHLNCE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352002 SCANS=8975 55.32616 3699.985107 60.056358 5617.394043 70.065781 7559.682129 72.081451 392377.625 96.770287 4770.029785 97.076576 8753.691406 100.112312 9951.361328 102.122498 3228.650146 102.128021 176081.046875 114.102867 195652.234375 114.111053 37709.539062 114.127899 6284869.5 114.144737 37106.492188 114.159233 7217.623047 128.143127 9030.727539 139.328781 4160.269043 144.080292 29612.671875 156.148834 5267.419434 156.174423 82886.046875 173.070328 9678.235352 173.135818 7856.583984 173.163147 2718.145264 173.177002 66828.9375 173.200821 250693.890625 174.090927 9193.59375 174.149719 5800.858398 END IONS BEGIN IONS TITLE=CCMSLIB00016352003 PEPMASS=195.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NCCCCN INCHI=InChI=1S/C8H20N4/c1-2-6-11-8(10)12-7-4-3-5-9/h2-7,9H2,1H3,(H3,10,11,12) INCHIAUX=HVEDYPSTLHLNCE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352003 SCANS=8976 50.650669 1450.490234 56.288429 1607.051147 63.059151 1934.418701 65.011726 8531.381836 81.010612 1834.041992 87.678528 2018.869995 91.888519 1720.966064 92.550888 9124.800781 102.567467 1888.326294 137.059006 5008.470215 153.136002 217316.078125 153.145554 3543.419434 154.084808 2351.629395 157.87323 2080.70752 160.083527 6505.318359 178.094284 16259.273438 178.131241 23622.068359 185.850677 1694.714844 187.286743 1882.85437 188.424133 1997.674194 195.120697 13736.641602 195.157806 719840.4375 195.194641 5008.995605 END IONS BEGIN IONS TITLE=CCMSLIB00016352004 PEPMASS=219.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O3/c1-2-4-11-8(10)12-15-5-3-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1 INCHIAUX=JIOMTOIANWAUNA-LURJTMIESA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352004 SCANS=8977 50.112671 7865.230469 53.714531 7049.253906 56.050301 17847.140625 58.040699 49340.007812 58.06572 8648.317383 60.056461 43237.734375 60.08157 8387.755859 69.767303 8474.427734 70.037933 7923.474609 70.065727 19102.943359 72.04509 379372.125 72.081551 52848.375 74.024437 15125.199219 74.060829 59721.253906 76.051208 727906.6875 76.054489 9039.464844 81.070236 15305.776367 84.081596 15308.470703 90.105423 8030.505371 92.548927 16239.998047 92.554108 15283.333984 93.905746 7138.998047 98.079964 11435.424805 98.096817 3595132.75 100.112328 24305.232422 102.055183 42548.328125 106.061127 10005.375 114.091438 78326.195312 116.070801 231896.046875 116.081963 314556.4375 116.106934 68370.023438 118.050003 3219972.0 118.067162 20674.091797 121.08387 9113.249023 126.091713 10838.693359 142.061127 10086.144531 144.101761 2462510.0 148.075378 43509.078125 160.071487 8287550.5 160.096436 239940.21875 160.10759 13962.470703 161.049164 10818.677734 162.112106 50847.414062 173.139526 90515.257812 174.091034 13055.500977 177.122818 23682.154297 178.03006 72100.03125 201.134308 87979.3125 218.183487 8107.570312 219.144852 2921659.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352005 PEPMASS=241.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O3/c1-2-4-11-8(10)12-15-5-3-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12)/t6-/m0/s1 INCHIAUX=JIOMTOIANWAUNA-LURJTMIESA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352005 SCANS=8978 50.860771 2826.710693 60.28083 6084.499512 64.374779 3672.825928 65.011749 14843.460938 76.316597 3488.361816 79.382179 4067.557129 81.030434 24260.060547 82.038223 6547.29541 88.941322 3523.291504 90.977119 108856.265625 92.54879 11928.749023 92.554871 9308.241211 96.042503 50297.378906 98.032867 106762.007812 98.096474 3775.902344 104.992592 103661.289062 108.053413 13442.40332 108.078293 4648.148438 108.391472 3860.959717 110.021538 66495.726562 110.057854 16902.322266 116.07058 4100.77832 116.084793 3699.233154 116.107468 4173.67041 116.272362 3915.015381 123.005081 20478.705078 134.032364 116559.679688 134.042191 8199.839844 135.016464 21390.875 135.043808 4386.668457 136.047638 14315.831055 138.052383 15904.730469 138.061829 4239.646973 138.089035 14068.623047 139.038712 12355.541016 139.060013 33435.496094 139.096298 4770.362793 140.031662 733245.6875 140.040802 22866.322266 140.763077 4530.08252 148.073181 17948.191406 152.042877 207874.203125 152.055481 7956.858887 152.068405 10175.594727 153.075348 16584.769531 154.046982 4602.79834 154.058319 10426.734375 158.963989 12101.733398 164.042618 39806.90625 164.067429 6001.515625 166.083633 167953.515625 172.979507 29867.84375 175.731888 3546.637207 178.030762 17247.089844 181.09433 94122.984375 182.053436 1343399.75 182.079422 26443.470703 184.092834 4096.09082 185.342545 3720.756348 194.117722 12566.698242 195.120834 120121.695312 197.137772 34475.355469 200.011841 51149.824219 208.862473 4276.757812 223.116302 152550.34375 223.133728 3098.392334 224.099609 30641.287109 241.062057 6487.237305 241.075134 18017.867188 241.126678 3013937.0 241.178848 32221.013672 241.219391 15590.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016352006 PEPMASS=219.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O3/c1-2-4-11-6(7(13)14)3-5-15-12-8(9)10/h6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12)/t6-/m0/s1 INCHIAUX=KJYMUPRUBJDBPF-LURJTMIESA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352006 SCANS=8979 50.112671 7865.230469 53.714531 7049.253906 56.050301 17847.140625 58.040699 49340.007812 58.06572 8648.317383 60.056461 43237.734375 60.08157 8387.755859 69.767303 8474.427734 70.037933 7923.474609 70.065727 19102.943359 72.04509 379372.125 72.081551 52848.375 74.024437 15125.199219 74.060829 59721.253906 76.051208 727906.6875 76.054489 9039.464844 81.070236 15305.776367 84.081596 15308.470703 90.105423 8030.505371 92.548927 16239.998047 92.554108 15283.333984 93.905746 7138.998047 98.079964 11435.424805 98.096817 3595132.75 100.112328 24305.232422 102.055183 42548.328125 106.061127 10005.375 114.091438 78326.195312 116.070801 231896.046875 116.081963 314556.4375 116.106934 68370.023438 118.050003 3219972.0 118.067162 20674.091797 121.08387 9113.249023 126.091713 10838.693359 142.061127 10086.144531 144.101761 2462510.0 148.075378 43509.078125 160.071487 8287550.5 160.096436 239940.21875 160.10759 13962.470703 161.049164 10818.677734 162.112106 50847.414062 173.139526 90515.257812 174.091034 13055.500977 177.122818 23682.154297 178.03006 72100.03125 201.134308 87979.3125 218.183487 8107.570312 219.144852 2921659.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352007 PEPMASS=241.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O3/c1-2-4-11-6(7(13)14)3-5-15-12-8(9)10/h6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12)/t6-/m0/s1 INCHIAUX=KJYMUPRUBJDBPF-LURJTMIESA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352007 SCANS=8980 50.860771 2826.710693 60.28083 6084.499512 64.374779 3672.825928 65.011749 14843.460938 76.316597 3488.361816 79.382179 4067.557129 81.030434 24260.060547 82.038223 6547.29541 88.941322 3523.291504 90.977119 108856.265625 92.54879 11928.749023 92.554871 9308.241211 96.042503 50297.378906 98.032867 106762.007812 98.096474 3775.902344 104.992592 103661.289062 108.053413 13442.40332 108.078293 4648.148438 108.391472 3860.959717 110.021538 66495.726562 110.057854 16902.322266 116.07058 4100.77832 116.084793 3699.233154 116.107468 4173.67041 116.272362 3915.015381 123.005081 20478.705078 134.032364 116559.679688 134.042191 8199.839844 135.016464 21390.875 135.043808 4386.668457 136.047638 14315.831055 138.052383 15904.730469 138.061829 4239.646973 138.089035 14068.623047 139.038712 12355.541016 139.060013 33435.496094 139.096298 4770.362793 140.031662 733245.6875 140.040802 22866.322266 140.763077 4530.08252 148.073181 17948.191406 152.042877 207874.203125 152.055481 7956.858887 152.068405 10175.594727 153.075348 16584.769531 154.046982 4602.79834 154.058319 10426.734375 158.963989 12101.733398 164.042618 39806.90625 164.067429 6001.515625 166.083633 167953.515625 172.979507 29867.84375 175.731888 3546.637207 178.030762 17247.089844 181.09433 94122.984375 182.053436 1343399.75 182.079422 26443.470703 184.092834 4096.09082 185.342545 3720.756348 194.117722 12566.698242 195.120834 120121.695312 197.137772 34475.355469 200.011841 51149.824219 208.862473 4276.757812 223.116302 152550.34375 223.133728 3098.392334 224.099609 30641.287109 241.062057 6487.237305 241.075134 18017.867188 241.126678 3013937.0 241.178848 32221.013672 241.219391 15590.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016352008 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H17NO2/c1-2-6-12-7-5-9-3-4-10(13)11(14)8-9/h3-4,8,12-14H,2,5-7H2,1H3 INCHIAUX=WYIZELDTYZKNIL-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352008 SCANS=8981 50.134651 406112.125 50.593861 339283.84375 52.144642 350319.25 60.0816 7833751.0 64.052223 376907.875 65.039368 680420.5625 65.476608 428865.25 68.050323 554790.8125 70.21608 364950.96875 72.081482 9022165.0 80.411713 454993.09375 82.053299 560893.375 83.060959 1264476.125 86.096893 6024168.0 91.054703 11660718.0 92.548729 645137.6875 92.55378 822757.375 95.055847 584003.1875 95.060791 29671346.0 98.928902 475253.15625 100.112297 531714.875 102.128036 8000018.0 109.065002 2208600.25 109.939293 468620.1875 114.127922 233290592.0 119.049294 15514770.0 119.057358 1045989.875 125.059731 1151494.5 126.084831 414542.53125 137.037323 2969476.25 137.05957 407071680.0 137.076721 1937246.875 137.081467 2138345.0 137.839249 641914.1875 154.133636 1376414.5 159.472595 478734.4375 179.09642 1107836.0 194.1651 12192063.0 194.1819 937461.5625 194.8582 612028.9375 196.097336 743950.5625 196.101868 824246.9375 196.133133 114468632.0 196.149673 3382769.75 196.180588 514698240.0 196.217911 2966015.75 196.250854 639651.875 197.5168 614578.0 211.322495 491397.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352009 PEPMASS=146.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCC(=O)O INCHI=InChI=1S/C7H15NO2/c1-2-5-8-6-3-4-7(9)10/h8H,2-6H2,1H3,(H,9,10) INCHIAUX=AMLYYOLAQDRQED-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352009 SCANS=8982 55.533161 633827.0625 56.70092 587105.5 58.065739 670932.375 60.081589 28735294.0 69.034248 3211138.5 69.220108 653094.0625 71.049911 1811182.625 74.620216 759734.1875 86.060593 92407408.0 87.044594 257816528.0 87.055511 1060785.0 92.552834 1446231.0 96.277603 724740.8125 109.290176 775430.75 110.096703 1386900.625 128.106995 117213680.0 146.093445 2415955.5 146.117401 328774336.0 146.141403 2416037.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352010 PEPMASS=154.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-2-4-9-5-3-8-6-10-7-11-8/h6-7,9H,2-5H2,1H3,(H,10,11) INCHIAUX=XKJAMVXNXFVWOI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352010 SCANS=8983 54.71809 1831.952515 56.05032 2990.727051 60.08157 7182.462402 68.050308 7252.677246 72.081482 324049.9375 81.573463 2098.900391 82.053238 4142.996094 83.060959 1523063.25 83.069038 8244.620117 83.071037 8167.858398 92.548721 2687.707764 92.553658 4190.169434 95.060806 733653.0625 102.412971 2509.405762 110.096527 4365.037109 112.08725 5089.206055 130.415817 2368.910889 137.059723 41401.675781 152.117996 41430.195312 154.086136 4078.571045 154.099442 10727.428711 154.107513 19547.644531 154.112946 14315.208984 154.133667 3037366.0 154.154617 19437.003906 154.159622 24783.519531 154.167068 6001.574707 154.182251 3985.308105 END IONS BEGIN IONS TITLE=CCMSLIB00016352011 PEPMASS=154.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-2-4-9-5-3-8-6-10-7-11-8/h6-7,9H,2-5H2,1H3,(H,10,11) INCHIAUX=XKJAMVXNXFVWOI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352011 SCANS=8984 54.585171 290649.4375 59.840889 299164.6875 60.081661 817149.625 61.505421 310620.1875 65.133217 360267.8125 68.050079 537268.375 71.091843 319807.4375 72.081497 26109706.0 83.060982 120962712.0 83.06633 682180.125 92.551178 1612043.75 92.556343 316946.0 95.060837 58403632.0 132.3759 341184.59375 134.362717 356224.78125 137.673294 309378.375 142.545502 303088.9375 152.117981 3663121.0 154.053574 654951.5 154.107727 1510852.125 154.11293 1229747.625 154.133713 239266400.0 154.154556 1325564.0 154.159607 1568728.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352012 PEPMASS=154.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-2-4-9-5-3-8-6-10-7-11-8/h6-7,9H,2-5H2,1H3,(H,10,11) INCHIAUX=XKJAMVXNXFVWOI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352012 SCANS=8985 60.081551 305729.28125 62.015549 95508.882812 62.475231 94251.882812 68.050201 243510.984375 72.081482 9771629.0 78.236794 119421.0625 82.053299 183113.65625 83.050789 330861.09375 83.060959 49123888.0 92.55014 354894.53125 95.060806 23449922.0 119.049103 162159.359375 127.910469 107112.539062 133.81871 111266.984375 137.05957 3497385.75 152.118057 1140560.0 154.100189 293152.46875 154.107529 830179.5 154.113037 461671.25 154.133667 104918408.0 154.159515 684300.5625 154.1828 169050.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352013 PEPMASS=176.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-2-4-9-5-3-8-6-10-7-11-8/h6-7,9H,2-5H2,1H3,(H,10,11) INCHIAUX=XKJAMVXNXFVWOI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352013 SCANS=8986 54.003819 2825.972412 56.049801 26737.597656 58.065441 34873.492188 61.01096 11888.637695 70.065483 7144.411133 73.011299 35573.738281 74.023842 6636.798828 74.060249 6667.85498 84.081093 19337.208984 87.026848 48636.703125 87.031677 7379.522949 89.04248 123022.507812 90.037697 101829.382812 92.548317 5608.419922 92.554283 10172.65625 100.03936 12419.481445 102.055237 42636.675781 109.929443 4153.689941 113.042137 47017.933594 116.070908 30495.291016 118.032417 5129.082031 126.903557 3604.875 128.106857 6219.35498 130.068436 611809.0 130.112427 4011.3396 130.123016 5384.427734 132.101166 5899.238281 134.026398 4738.254883 148.078735 10289.46875 158.063141 49195.386719 158.073288 3998.882324 158.117844 13283.797852 159.047165 84877.21875 166.017731 3645.335693 176.074417 620636.375 176.100311 13023.794922 176.115524 744712.5 192.600647 4013.979492 END IONS BEGIN IONS TITLE=CCMSLIB00016352014 PEPMASS=176.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3/c1-2-4-9-5-3-8-6-10-7-11-8/h6-7,9H,2-5H2,1H3,(H,10,11) INCHIAUX=XKJAMVXNXFVWOI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352014 SCANS=8987 54.073891 2591.151367 58.065819 4221.927246 62.513309 3299.515869 69.41066 2794.834229 70.310623 3076.465332 72.081459 26694.537109 87.026688 5916.529297 89.042313 12074.865234 90.03759 11112.024414 92.550194 7054.273926 102.05497 5403.893066 107.049553 3682.266113 113.041901 4587.179199 115.227173 3184.994385 130.068527 75039.335938 130.083633 3334.087158 130.97731 17068.5625 131.979156 3140.024902 133.696869 3618.009277 135.043884 16026.223633 153.922226 2965.879639 159.047592 6892.366211 176.034958 994132.75 176.060471 8603.40332 176.074432 77644.8125 176.11554 642819.125 181.748199 3282.16333 194.045685 5950.595215 END IONS BEGIN IONS TITLE=CCMSLIB00016352015 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-6-13-10(12)14-7-4-3-5-8(11)9(15)16/h8H,2-7,11H2,1H3,(H,15,16)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=XCRIWNCJWXIKAA-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352015 SCANS=8988 57.794571 611975.5 60.056389 2660447.75 60.081539 433885.46875 62.199619 371960.46875 69.070709 849617.625 72.081581 920718.9375 74.75985 450704.84375 80.200432 378012.15625 84.076187 1076240.125 84.081329 31280992.0 84.085152 507503.71875 85.065247 1147807.375 86.097 8750065.0 92.550232 1416467.125 93.340683 452252.28125 97.075974 467773.40625 99.092133 3009730.5 102.091454 579831.1875 111.091881 3542396.0 112.075912 4012051.5 114.10276 8589471.0 116.069977 491175.59375 126.102623 13503925.0 126.112617 571443.75 126.127708 22237214.0 127.086594 12769941.0 127.096092 557825.375 128.10849 952640.9375 128.11821 22164640.0 128.128265 963648.25 128.133514 1058248.625 128.143326 48962396.0 130.086182 1810114.125 134.84346 402082.34375 136.08667 1491163.25 139.640503 517118.53125 144.089676 761373.0 144.112991 135471456.0 144.137207 2016279.125 145.169327 550064.3125 153.138306 2499032.25 154.097351 6325879.0 154.122253 1179263.125 154.158844 1911969.375 168.149277 5848269.5 170.164825 6088962.5 171.148941 17640180.0 172.109329 8252736.0 172.132858 38577044.0 172.148376 822616.25 172.169067 9101895.0 187.191544 5508600.5 188.419312 408560.15625 189.159531 2854895.75 195.160156 1096359.5 200.84903 484481.34375 213.170349 2805490.75 214.133698 836863.5625 214.154633 23039422.0 214.175888 615672.0 231.133224 2210656.25 231.142456 1313346.625 231.181183 293193344.0 231.218216 10440856.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352016 PEPMASS=253.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-6-13-10(12)14-7-4-3-5-8(11)9(15)16/h8H,2-7,11H2,1H3,(H,15,16)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=XCRIWNCJWXIKAA-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352016 SCANS=8989 50.688499 35590.957031 63.289871 47038.007812 74.963921 31138.103516 91.645683 33092.253906 92.549843 104091.6875 92.554916 43660.410156 106.063316 250994.140625 137.532333 34532.363281 148.08403 63574.304688 148.109604 47853.359375 149.068405 517497.5 150.100357 213372.390625 152.067993 174271.796875 165.136185 76800.085938 166.094894 5601140.5 167.151077 41629.6875 176.079208 7003187.0 177.063171 147854.0625 191.115417 86640.03125 193.130844 213417.140625 194.089706 369913.90625 194.11499 1766411.25 194.13298 76124.132812 207.157745 1019085.6875 209.172989 81800.039062 211.141541 714185.375 217.142334 207373.5625 235.152664 1800646.125 235.172745 29987.503906 236.118378 27987.96875 236.136459 1127583.5 253.107849 183666.125 253.120819 148436.109375 253.16301 30174178.0 253.206604 193528.765625 253.218338 202489.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016352017 PEPMASS=231.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-6-13-8(9(15)16)5-3-4-7-14-10(11)12/h8,13H,2-7H2,1H3,(H,15,16)(H4,11,12,14)/t8-/m0/s1 INCHIAUX=XGEXEJGUIGLKPX-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352017 SCANS=8990 57.794571 611975.5 60.056389 2660447.75 60.081539 433885.46875 62.199619 371960.46875 69.070709 849617.625 72.081581 920718.9375 74.75985 450704.84375 80.200432 378012.15625 84.076187 1076240.125 84.081329 31280992.0 84.085152 507503.71875 85.065247 1147807.375 86.097 8750065.0 92.550232 1416467.125 93.340683 452252.28125 97.075974 467773.40625 99.092133 3009730.5 102.091454 579831.1875 111.091881 3542396.0 112.075912 4012051.5 114.10276 8589471.0 116.069977 491175.59375 126.102623 13503925.0 126.112617 571443.75 126.127708 22237214.0 127.086594 12769941.0 127.096092 557825.375 128.10849 952640.9375 128.11821 22164640.0 128.128265 963648.25 128.133514 1058248.625 128.143326 48962396.0 130.086182 1810114.125 134.84346 402082.34375 136.08667 1491163.25 139.640503 517118.53125 144.089676 761373.0 144.112991 135471456.0 144.137207 2016279.125 145.169327 550064.3125 153.138306 2499032.25 154.097351 6325879.0 154.122253 1179263.125 154.158844 1911969.375 168.149277 5848269.5 170.164825 6088962.5 171.148941 17640180.0 172.109329 8252736.0 172.132858 38577044.0 172.148376 822616.25 172.169067 9101895.0 187.191544 5508600.5 188.419312 408560.15625 189.159531 2854895.75 195.160156 1096359.5 200.84903 484481.34375 213.170349 2805490.75 214.133698 836863.5625 214.154633 23039422.0 214.175888 615672.0 231.133224 2210656.25 231.142456 1313346.625 231.181183 293193344.0 231.218216 10440856.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352018 PEPMASS=253.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2/c1-2-6-13-8(9(15)16)5-3-4-7-14-10(11)12/h8,13H,2-7H2,1H3,(H,15,16)(H4,11,12,14)/t8-/m0/s1 INCHIAUX=XGEXEJGUIGLKPX-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352018 SCANS=8991 50.688499 35590.957031 63.289871 47038.007812 74.963921 31138.103516 91.645683 33092.253906 92.549843 104091.6875 92.554916 43660.410156 106.063316 250994.140625 137.532333 34532.363281 148.08403 63574.304688 148.109604 47853.359375 149.068405 517497.5 150.100357 213372.390625 152.067993 174271.796875 165.136185 76800.085938 166.094894 5601140.5 167.151077 41629.6875 176.079208 7003187.0 177.063171 147854.0625 191.115417 86640.03125 193.130844 213417.140625 194.089706 369913.90625 194.11499 1766411.25 194.13298 76124.132812 207.157745 1019085.6875 209.172989 81800.039062 211.141541 714185.375 217.142334 207373.5625 235.152664 1800646.125 235.172745 29987.503906 236.118378 27987.96875 236.136459 1127583.5 253.107849 183666.125 253.120819 148436.109375 253.16301 30174178.0 253.206604 193528.765625 253.218338 202489.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016352019 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-2-3-9-5-6(10)4-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=PUPTZHLPJWCWKX-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352019 SCANS=8992 68.05014 60724.171875 70.600861 10426.011719 72.081779 16461.857422 73.084709 14218.443359 86.06044 109669.890625 92.549744 22396.148438 92.554314 12709.005859 100.075943 12128.960938 108.98513 10907.294922 110.096649 362386.3125 114.055344 60517.261719 114.12793 647531.9375 115.131287 1492346.125 119.541618 11216.132812 128.081757 18498.417969 128.087387 36116.9375 128.106995 6865287.0 128.122269 29168.222656 128.126816 52025.882812 128.133179 13395.223633 128.143341 173349.046875 132.031052 10950.078125 132.065598 59886.382812 134.004227 10131.234375 151.322205 10270.957031 156.101562 107320.257812 159.067566 13037.183594 174.080566 60803.539062 174.08815 105593.539062 174.112259 12071901.0 174.13736 62222.855469 174.144562 117987.859375 174.204239 35151.050781 178.643829 13046.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016352020 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-2-5-13-9(12(16)17)6-8-3-4-10(14)11(15)7-8/h3-4,7,9,13-15H,2,5-6H2,1H3,(H,16,17) INCHIAUX=CZGWNYVWXHGAIX-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352020 SCANS=8993 51.417439 13145.681641 59.14957 14591.568359 60.081581 451116.4375 60.431599 16238.012695 70.065727 27715.439453 79.921623 15536.792969 86.738953 14962.960938 91.054649 39935.855469 92.554314 43611.734375 93.14241 15766.554688 97.053596 17618.5625 107.049271 134528.359375 111.044342 227901.109375 111.957527 19747.021484 116.070793 718102.1875 119.049271 50789.925781 123.044502 32261.046875 125.059547 58392.347656 134.022308 19487.017578 134.060318 41305.621094 135.043915 1583997.125 137.059631 181400.234375 139.038788 3434479.0 141.404022 19441.662109 151.062714 56867.496094 152.070389 408132.46875 153.05452 40467.128906 163.024612 27376.896484 163.038651 877197.0625 163.059753 24263.621094 181.049225 2511767.0 194.080109 73432.742188 194.117355 11551191.0 194.153671 86091.296875 222.112747 92152.851562 240.071793 58887.035156 240.122589 9114915.0 240.172958 72991.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016352021 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-2-5-13-9(12(16)17)6-8-3-4-10(14)11(15)7-8/h3-4,7,9,13-15H,2,5-6H2,1H3,(H,16,17) INCHIAUX=CZGWNYVWXHGAIX-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352021 SCANS=8994 51.533791 1607.435425 56.2057 1591.815552 61.478088 1661.963501 65.525818 3302.029297 71.982719 26267.064453 72.081131 2379.502441 85.019043 43220.527344 90.971626 3763.785156 90.977158 85679.75 92.552887 2529.734375 98.096687 17936.892578 103.050873 1937.390015 103.059349 1839.478882 103.190643 1892.655029 103.198196 2111.290527 103.443413 1992.694214 105.144913 2302.627441 106.199577 2007.197266 114.127869 11389.799805 115.131287 9058.443359 116.070374 6423.576172 116.107094 7214.290527 118.46476 2089.620117 119.284363 1964.446167 121.064728 6400.563965 130.122406 5884.980469 138.052231 4799.296875 144.080795 8296.901367 144.101685 55046.949219 145.083908 11091.783203 158.964081 16543.160156 160.074722 6508.718262 161.078598 8900.209961 162.019104 8457.405273 162.112335 15910.765625 174.020111 9768.708984 175.03653 2412.818604 180.677841 2273.521484 184.133057 2411.235596 191.438538 2333.529053 198.010086 2626.799072 203.031082 5143.260742 207.956818 15965.077148 216.09903 3537.417725 244.096634 12353.912109 244.154602 5499.73291 257.125092 2342.744629 262.047699 5459.304688 262.104675 911389.25 262.126892 34160.710938 262.163208 6601.586426 262.19809 8878.338867 262.222595 2610.573975 262.252655 9085.703125 280.115143 6021.480957 END IONS BEGIN IONS TITLE=CCMSLIB00016352022 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H19NO2/c1-4-5-10-8(9(11)12)6-7(2)3/h7-8,10H,4-6H2,1-3H3,(H,11,12) INCHIAUX=JTPOUDKPAGSBBA-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352022 SCANS=8995 56.050461 197957.765625 60.773819 101030.765625 64.043671 105244.21875 71.029381 89635.625 72.081467 3891445.0 77.059921 95463.9375 86.09697 3940699.25 92.551811 221753.1875 98.363007 126432.117188 127.447937 145451.484375 128.117798 496226.90625 128.123505 1112811.625 128.12764 746082.0625 128.143387 172186384.0 128.159195 1063416.625 128.163162 1377681.25 128.168503 370588.71875 128.180222 235296.484375 131.072617 147036.8125 131.304504 134659.234375 132.101746 319756.65625 143.072769 341908.90625 144.080704 164814.6875 147.080261 135637.953125 156.137726 373742.15625 159.067505 1179215.25 174.091217 8362218.0 174.11731 391391.5625 174.148666 54352964.0 174.179901 432100.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016352023 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H19NO2/c1-4-5-10-8(9(11)12)6-7(2)3/h7-8,10H,4-6H2,1-3H3,(H,11,12) INCHIAUX=JTPOUDKPAGSBBA-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352023 SCANS=8996 56.786381 94885.609375 64.957207 105585.554688 66.98658 113650.5625 72.081482 2036909.875 76.144798 127223.273438 77.579361 117636.585938 86.096977 2319439.75 92.553139 239106.265625 98.247597 110927.953125 128.10614 237782.5625 128.123581 736090.3125 128.127777 460074.40625 128.143402 100400200.0 128.15921 563074.25 128.163239 684349.875 130.064377 155764.25 131.072769 513058.28125 133.371918 122194.28125 142.064728 357353.75 143.072739 1300524.375 144.080841 345827.375 146.096146 147816.515625 147.080399 161323.78125 159.067657 5779273.0 168.358658 119530.726562 174.091217 36540920.0 174.115662 266536.96875 174.120209 93992.90625 174.12381 388413.96875 174.148697 32496098.0 174.179672 216641.3125 187.220291 121659.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016352024 PEPMASS=182.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO3S/c1-3-4-7(2)5-6-11(8,9)10/h3-6H2,1-2H3,(H,8,9,10) INCHIAUX=PBDSZTVZEMPOPX-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352024 SCANS=8997 54.897911 414219.3125 57.009392 521717.65625 58.065948 4394939.5 65.686501 445048.90625 73.089561 653017.1875 77.49984 436855.0 86.096939 52806180.0 92.549377 1776997.5 96.995773 1130075.625 100.112396 12463438.0 122.027184 2373476.5 125.526642 468537.09375 138.021713 1533591.5 140.037369 98781568.0 140.05986 778192.125 182.021667 857557.125 182.041168 1648106.625 182.05101 4623505.5 182.057495 3864169.25 182.084335 674581568.0 182.110901 3637761.75 182.117996 5475004.0 182.127182 1672797.0 182.136612 867879.5625 182.156494 755786.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352025 PEPMASS=204.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO3S/c1-3-4-7(2)5-6-11(8,9)10/h3-6H2,1-2H3,(H,8,9,10) INCHIAUX=PBDSZTVZEMPOPX-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352025 SCANS=8998 51.015701 89073.132812 58.066059 54838.007812 58.432949 21767.140625 86.097076 55040.398438 92.549599 85586.4375 100.112427 2123849.5 126.09124 30157.353516 126.98838 24083.708984 130.977371 498185.15625 137.088394 31404.519531 144.101288 192588.015625 162.019592 35647.960938 162.112 42184.203125 202.049484 42117.34375 204.015396 96043.820312 204.026657 253749.15625 204.034485 222406.59375 204.066284 35791616.0 204.097946 167418.265625 204.106186 277859.46875 204.118332 95718.117188 204.153 34465.550781 222.076645 170697.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016352026 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C9H17NO4/c1-4-5-10-8(9(12)13)6(2)14-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1 INCHIAUX=AYBNSBXTFQLIDI-SVRRBLITSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352026 SCANS=8999 51.18087 83024.640625 55.042789 121122.023438 56.047531 243248.609375 56.050308 5954052.5 57.034328 163222.84375 58.065948 396172.25 70.062042 163502.765625 70.065804 2073692.25 74.060753 242902.859375 81.070587 318436.84375 84.044891 251187.4375 85.028976 223442.296875 88.076134 638321.5 92.549889 174679.8125 98.096786 19787474.0 100.11245 1370854.125 102.048157 137803.78125 102.055267 6546208.0 102.062332 200925.125 116.0709 970615.5 116.100883 99079.1875 116.107117 6645650.0 118.085701 119969.46875 126.091316 21698904.0 131.947983 99900.070312 135.89473 105599.71875 144.064941 227829.3125 144.071472 338672.09375 144.078262 1084407.875 144.083023 819759.0 144.101761 145880336.0 144.120697 699992.375 144.125534 992913.25 144.13205 320956.15625 144.146545 167755.296875 144.15097 100886.796875 144.943771 129501.070312 145.049393 2622589.5 145.060104 211414.90625 158.106781 74195.375 158.117294 6805346.0 162.112213 16308039.0 186.112335 1344257.375 186.148148 107715.09375 187.092712 295996.3125 204.122757 20780110.0 204.158279 446492.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352027 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C9H17NO4/c1-4-5-10-8(9(12)13)6(2)14-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13)/t6-,8+/m1/s1 INCHIAUX=AYBNSBXTFQLIDI-SVRRBLITSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352027 SCANS=9000 51.03899 370228.59375 55.055069 1785564.875 55.057701 121070.945312 56.050301 318199.78125 57.07085 91531.46875 59.049931 428055.46875 63.832458 80962.445312 65.792473 72436.570312 68.050362 109861.78125 69.034119 484092.15625 70.065819 523077.5625 78.629433 85339.117188 83.086113 5972882.0 84.685097 97086.414062 84.728493 99784.054688 86.052872 129703.75 86.055099 184363.015625 86.060577 6318352.0 87.044571 10377536.0 92.552994 119694.703125 98.060417 11327609.0 98.096771 948326.8125 100.106133 148884.875 100.112473 1964294.0 101.096428 214294.71875 102.055389 382463.46875 104.070908 14424055.0 112.075829 947141.375 116.070778 16823304.0 116.107307 366252.1875 118.122688 1679145.625 126.091316 1324210.375 144.08992 155572.8125 144.101761 7464863.5 145.049362 150063.234375 145.085052 211039.3125 158.117325 372936.875 162.11203 749996.875 168.138138 2003223.75 186.148636 14147768.0 204.074829 139530.65625 204.120926 980745.8125 204.127274 1439882.0 204.159225 149020880.0 204.199463 938562.0 205.582184 104800.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016352028 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-2-6-12-8(11(16)17)5-7-18-10(15)4-3-9(13)14/h8,12H,2-7H2,1H3,(H,13,14)(H,16,17)/t8-/m0/s1 INCHIAUX=ASHAPDTZUFAJAB-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352028 SCANS=9001 56.050362 264302.15625 57.579472 92876.164062 59.441929 106761.71875 64.909668 99389.132812 70.065758 325742.75 72.081337 356257.6875 73.029022 285615.625 74.0243 425044.25 74.060677 690337.1875 84.044792 371665.3125 92.554581 229531.140625 98.096764 19161376.0 98.1017 358748.84375 101.023567 2625883.75 102.055237 2801941.25 103.039436 137913.0 116.062538 244781.640625 116.070709 4100346.0 116.107071 8738138.0 118.049911 530168.5 119.034233 104525.242188 119.053307 262951.375 126.091217 653082.625 141.146439 486922.625 144.07814 389323.9375 144.101685 52001696.0 144.120926 177870.53125 144.125259 460242.96875 160.071213 1817979.875 161.075546 1437018.375 162.01915 306850.0625 162.112152 15889558.0 174.01915 358919.21875 203.054276 585304.4375 216.123001 530002.0 244.097122 612137.5 244.119003 199002.703125 262.128174 47061736.0 262.174225 355283.59375 262.189392 726246.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352029 PEPMASS=284.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-2-6-12-8(11(16)17)5-7-18-10(15)4-3-9(13)14/h8,12H,2-7H2,1H3,(H,13,14)(H,16,17)/t8-/m0/s1 INCHIAUX=ASHAPDTZUFAJAB-QMMMGPOBSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352029 SCANS=9002 55.032391 8444.117188 58.66386 9626.519531 71.026917 14410.301758 80.393242 10490.825195 95.01059 22785.802734 98.096512 21758.84375 100.112152 13097.197266 125.020683 18451.609375 138.08876 91135.320312 140.104385 15300.256836 141.015594 343362.1875 141.026474 16777.568359 144.101822 185126.453125 146.608551 10893.332031 148.073273 24158.886719 152.958954 35717.832031 158.945007 11187.713867 166.083511 1466524.75 182.053558 17096.162109 184.094009 403261.0625 197.041702 1070100.25 217.04155 11081.604492 222.109543 20113.160156 225.035873 83835.65625 239.066086 11663.046875 239.765808 12480.679688 266.099121 121565.242188 284.044739 38368.5 284.110016 5467869.5 284.175598 54343.09375 284.256012 13902.248047 284.331085 31584.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016352030 PEPMASS=164.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1ccccc1 INCHI=InChI=1S/C11H17N/c1-2-9-12-10-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3 INCHIAUX=IIIRPZWDICEMGU-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352030 SCANS=9003 59.974369 428456.125 60.081409 488098.0 72.081421 5846464.0 77.039131 805127.4375 77.515579 503317.3125 79.055069 1246446.625 92.549797 938871.3125 92.554817 594073.0625 98.642372 504460.0 103.05442 2038319.25 105.055634 2114352.25 105.070152 377100320.0 105.081421 1767742.375 105.084938 2983065.75 105.590103 559984.125 149.308746 460792.21875 164.143173 239838864.0 164.171204 1235568.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352031 PEPMASS=164.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1ccccc1 INCHI=InChI=1S/C11H17N/c1-2-9-12-10-8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3 INCHIAUX=IIIRPZWDICEMGU-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352031 SCANS=9004 51.023998 106248.039062 57.82531 96384.609375 66.132202 91654.382812 71.139671 86789.375 72.081467 1582842.875 72.973679 102037.117188 77.0392 193861.96875 79.054871 431344.5 86.512741 101591.75 90.855247 107070.359375 92.548347 221386.390625 92.554749 318701.1875 95.04921 170479.40625 103.054573 467284.21875 105.055473 602340.1875 105.070168 92704704.0 105.081596 527304.625 105.084908 692955.6875 106.073982 193699.375 124.06295 109931.226562 133.115723 107029.945312 146.096481 191637.890625 147.726395 131298.890625 164.143188 63673864.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352032 PEPMASS=219.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C13H18N2O/c1-2-6-14-7-5-10-9-15-13-4-3-11(16)8-12(10)13/h3-4,8-9,14-16H,2,5-7H2,1H3 INCHIAUX=FQJCKQFRSIESHU-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352032 SCANS=9005 63.46664 35698.226562 72.081482 7617806.5 92.549698 91594.929688 115.054192 252768.15625 117.057663 106287.132812 119.427277 46885.007812 131.048492 54276.882812 132.080765 747710.875 132.089966 82240.9375 133.051849 67459.765625 133.064407 85472.359375 134.05986 779496.3125 142.065369 153141.640625 143.072861 52190.207031 148.0755 10206999.0 159.067551 115848.929688 159.101959 57731.597656 160.023865 81805.210938 160.047653 564452.5625 160.0755 86828248.0 160.103455 502700.28125 160.134857 94368.804688 161.057205 68051.257812 164.037994 47412.941406 219.148911 5307247.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352033 PEPMASS=168.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCS(=O)(=O)O INCHI=InChI=1S/C5H13NO3S/c1-2-3-6-4-5-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9) INCHIAUX=OGNAKBARWHFHDS-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352033 SCANS=9006 50.051151 2898.262207 58.684231 3115.766602 59.074169 6454.15918 71.982773 138435.21875 72.081497 151246.765625 72.085487 6651.469238 83.06105 12531.668945 86.011337 3812.126709 86.015381 164078.453125 86.020737 5687.634277 86.09156 8452.232422 86.096977 282408.34375 86.102448 7317.325684 92.552834 6537.671875 95.060837 13530.613281 96.995987 19796.972656 108.005692 5026.128906 108.011642 407939.6875 108.995468 4059.022705 112.08651 5139.302246 115.006416 5378.327637 125.997353 6707.300781 126.003014 14682.200195 126.02198 2054474.375 137.060287 4414.205566 150.058548 16915.421875 151.075348 4339.191895 168.005875 6611.05957 168.021927 6601.770508 168.030426 14445.696289 168.039169 35251.53125 168.045654 36663.371094 168.068695 5571588.0 168.092606 25501.318359 168.098648 41985.574219 168.106674 9136.000977 168.125168 7006.729004 168.149216 202034.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016352034 PEPMASS=203.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H18N2/c1-2-8-14-9-7-11-10-15-13-6-4-3-5-12(11)13/h3-6,10,14-15H,2,7-9H2,1H3 INCHIAUX=KBFBIAGUZWNRFI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352034 SCANS=9007 50.744431 202509.125 59.910011 206298.65625 61.46339 239286.1875 63.024212 266151.15625 72.081467 84958712.0 72.089699 447899.96875 78.317863 254603.6875 85.891678 231986.765625 91.054916 447876.28125 92.549477 303675.21875 92.554123 391571.21875 113.87738 255063.21875 115.054176 531864.625 117.069511 1317288.375 118.065178 3676809.5 126.395271 261736.359375 131.225037 261160.625 132.080688 46730908.0 143.072906 1334779.625 144.043594 737447.8125 144.050354 1520499.375 144.057022 3577449.75 144.062393 3177323.25 144.080627 510772576.0 144.099564 2541186.5 144.104279 3377739.75 144.125015 511837.09375 145.064072 337616.8125 174.683304 284770.71875 203.154053 32520586.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352035 PEPMASS=203.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H18N2/c1-2-8-14-9-7-11-10-15-13-6-4-3-5-12(11)13/h3-6,10,14-15H,2,7-9H2,1H3 INCHIAUX=KBFBIAGUZWNRFI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352035 SCANS=9008 50.437969 134827.28125 60.952541 135021.296875 67.194542 154618.890625 72.081467 42129932.0 115.054062 319733.5 117.05761 385309.125 117.070053 738921.875 118.065247 1796409.625 126.795303 165523.46875 132.080704 22773726.0 132.101654 244201.28125 142.52095 165538.0 143.07283 665434.1875 144.036758 312533.75 144.050385 706793.6875 144.057007 1840354.875 144.062469 1540102.25 144.080627 254128208.0 144.099594 1241796.25 144.104309 1747850.375 144.117188 307868.875 144.130859 321744.0625 203.125702 274114.59375 203.154053 13279541.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352036 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C11H17NO/c1-2-8-12-9-7-10-3-5-11(13)6-4-10/h3-6,12-13H,2,7-9H2,1H3 INCHIAUX=SHQAAFGECSBWFX-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352036 SCANS=9009 51.024071 87197.796875 53.708599 74907.90625 60.081612 779894.6875 65.056793 66465.304688 74.498093 79598.726562 77.039627 262433.625 80.749336 66534.414062 91.054611 793053.0625 92.548576 89147.695312 93.070343 2564811.5 95.049583 348723.09375 103.054588 1019939.125 105.045433 115521.03125 105.069962 163551.8125 120.423119 143458.421875 121.026398 177443.3125 121.041443 440967.34375 121.046669 1078152.5 121.050743 965368.5 121.06488 160752832.0 121.083282 863489.875 121.09874 206715.8125 121.712288 139739.984375 137.064529 98064.390625 158.999435 75367.429688 159.528732 87598.804688 161.33696 87376.960938 162.127838 177334.859375 180.104965 290776.5625 180.138 26641870.0 180.555008 80625.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016352037 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C11H17NO/c1-2-8-12-9-7-10-3-5-11(13)6-4-10/h3-6,12-13H,2,7-9H2,1H3 INCHIAUX=SHQAAFGECSBWFX-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch2_P2_C10.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352037 SCANS=9010 53.003311 155502.4375 55.98098 156527.578125 60.081581 1730119.5 61.024769 162732.4375 77.039482 560553.0625 90.177696 179369.625 91.05471 1542578.0 92.552803 224369.25 93.070374 5503214.5 95.049591 897483.375 98.192711 187621.609375 103.054466 2665727.75 104.121178 186536.140625 105.070534 173980.328125 120.426033 267986.625 121.025726 365374.90625 121.036163 424600.0625 121.046463 2078230.375 121.064903 323767840.0 121.082977 2055676.25 121.098671 362721.75 157.442383 193384.765625 176.101227 196189.34375 180.138046 54452088.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352038 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9) INCHIAUX=UTIMBUCRNZURQB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352038 SCANS=9011 52.235512 14915.999023 53.316139 15277.458008 58.06596 41839.960938 67.91935 16201.625977 68.045547 24335.136719 69.070587 41881.304688 71.427391 17282.460938 86.073997 23696.25 86.079964 31296.423828 86.086113 143377.609375 86.096992 21115984.0 86.105476 90386.726562 86.107964 148330.765625 86.111107 49260.074219 86.11721 24097.509766 90.055496 110155.304688 90.97718 389272.375 92.552147 31090.136719 111.861137 18767.755859 132.101852 6669629.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352039 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C)C(=O)O INCHI=InChI=1S/C6H13NO2/c1-3-4-7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9) INCHIAUX=UTIMBUCRNZURQB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352039 SCANS=9012 50.03339 2431.655273 50.094528 2160.161377 55.082661 2556.714111 57.26638 2261.759766 59.38446 2536.775879 62.770081 2617.681885 72.081558 4598.526367 86.083 4819.462891 86.086288 8269.94043 86.096977 1462711.875 86.10537 6961.307129 86.107933 9548.050781 87.044456 6813.033203 90.055542 8281.267578 92.547951 5884.90918 92.554337 10700.106445 98.096817 20441.21875 107.864059 2533.474121 114.091507 7164.59375 114.127777 5145.65918 132.082962 20272.732422 132.101837 473292.96875 132.138214 34796.003906 144.578476 2922.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352040 PEPMASS=217.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13) INCHIAUX=AOMXURITGZJPKB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352040 SCANS=9013 55.54464 377810.6875 60.053391 1053209.5 60.056469 22220856.0 65.48114 411227.28125 70.065849 15745920.0 72.077766 704994.4375 72.081497 9098703.0 72.085136 795371.0 76.348793 416809.5625 92.55323 1017601.4375 97.076469 4674210.5 98.060364 1479325.25 112.087227 23161800.0 112.095154 423126.53125 112.112343 80577712.0 113.071198 2960721.75 114.102814 35841524.0 114.109093 460621.34375 114.127937 75852296.0 116.070892 8284751.0 130.097443 31877536.0 130.122681 818840.8125 139.123032 1120520.0 140.08168 1237779.875 140.106506 2493479.75 141.066162 517312.5625 155.118301 499885.34375 156.149261 1221072.875 157.13353 4493884.5 158.076935 462278.0 158.082535 1083487.75 158.092514 37175748.0 158.117401 231503808.0 158.144165 1285198.875 171.160156 8584624.0 173.175797 1307111.0 175.144348 549189.6875 175.224686 512050.28125 183.112656 636263.1875 199.136688 578570.875 199.155228 16064218.0 199.16922 358002.5 200.139069 8117074.5 217.165665 181030112.0 217.208786 732837.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352041 PEPMASS=239.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13) INCHIAUX=AOMXURITGZJPKB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352041 SCANS=9014 53.20372 71670.664062 62.03933 83176.78125 63.050072 75266.273438 64.67926 78953.625 70.088097 82430.320312 72.190857 93066.265625 76.811707 80644.90625 82.038109 95232.609375 92.551178 541002.9375 101.142273 99658.484375 102.554291 83581.929688 112.111908 92822.046875 121.026176 184463.5 124.903473 88379.976562 129.358948 86146.195312 134.093887 1465843.25 138.05246 837679.625 150.0634 140154.859375 152.07933 302159.71875 155.686661 81627.898438 162.063583 16404690.0 163.047684 275432.3125 174.761719 94196.445312 177.099762 235532.390625 179.115204 7518507.5 180.074814 10444623.0 180.099167 30085234.0 180.131363 140932.015625 193.14212 151157.296875 197.126251 467423.5625 198.110382 109462.859375 221.136948 21508406.0 222.121155 1244865.0 239.147461 22609012.0 251.399063 107988.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016352042 PEPMASS=217.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-5-12-7(8(14)15)4-3-6-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13) INCHIAUX=JMNQYAXOMXHZAP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352042 SCANS=9015 55.54464 377810.6875 60.053391 1053209.5 60.056469 22220856.0 65.48114 411227.28125 70.065849 15745920.0 72.077766 704994.4375 72.081497 9098703.0 72.085136 795371.0 76.348793 416809.5625 92.55323 1017601.4375 97.076469 4674210.5 98.060364 1479325.25 112.087227 23161800.0 112.095154 423126.53125 112.112343 80577712.0 113.071198 2960721.75 114.102814 35841524.0 114.109093 460621.34375 114.127937 75852296.0 116.070892 8284751.0 130.097443 31877536.0 130.122681 818840.8125 139.123032 1120520.0 140.08168 1237779.875 140.106506 2493479.75 141.066162 517312.5625 155.118301 499885.34375 156.149261 1221072.875 157.13353 4493884.5 158.076935 462278.0 158.082535 1083487.75 158.092514 37175748.0 158.117401 231503808.0 158.144165 1285198.875 171.160156 8584624.0 173.175797 1307111.0 175.144348 549189.6875 175.224686 512050.28125 183.112656 636263.1875 199.136688 578570.875 199.155228 16064218.0 199.16922 358002.5 200.139069 8117074.5 217.165665 181030112.0 217.208786 732837.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352043 PEPMASS=239.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-5-12-7(8(14)15)4-3-6-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13) INCHIAUX=JMNQYAXOMXHZAP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352043 SCANS=9016 53.20372 71670.664062 62.03933 83176.78125 63.050072 75266.273438 64.67926 78953.625 70.088097 82430.320312 72.190857 93066.265625 76.811707 80644.90625 82.038109 95232.609375 92.551178 541002.9375 101.142273 99658.484375 102.554291 83581.929688 112.111908 92822.046875 121.026176 184463.5 124.903473 88379.976562 129.358948 86146.195312 134.093887 1465843.25 138.05246 837679.625 150.0634 140154.859375 152.07933 302159.71875 155.686661 81627.898438 162.063583 16404690.0 163.047684 275432.3125 174.761719 94196.445312 177.099762 235532.390625 179.115204 7518507.5 180.074814 10444623.0 180.099167 30085234.0 180.131363 140932.015625 193.14212 151157.296875 197.126251 467423.5625 198.110382 109462.859375 221.136948 21508406.0 222.121155 1244865.0 239.147461 22609012.0 251.399063 107988.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016352044 PEPMASS=175.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-2-3-9-5(7(11)12)4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=WGBMCNXICCIWCP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352044 SCANS=9017 53.301788 74239.578125 60.0452 1655391.25 66.340813 98245.140625 70.06588 3178408.5 70.401283 95530.625 70.741676 105256.9375 71.219978 112273.140625 74.024368 873679.125 84.692329 127483.210938 86.097008 160386.5 88.039619 267548.8125 92.549202 132545.859375 92.55394 173496.75 107.987709 110131.554688 112.075951 2403178.5 116.034813 126388.023438 116.070793 101407768.0 116.088043 651119.625 116.092361 177108.21875 129.102234 20619182.0 129.12236 146594.296875 129.146286 139544.03125 130.086243 634247.625 158.081024 9337383.0 172.689911 109737.609375 175.076065 165040.0625 175.107544 27044488.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352045 PEPMASS=197.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-2-3-9-5(7(11)12)4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=WGBMCNXICCIWCP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352045 SCANS=9018 50.08955 63826.667969 55.355251 66301.023438 60.794609 55482.921875 65.08213 57880.550781 82.026787 81662.023438 82.063477 78983.625 89.711601 71556.007812 92.549683 100310.84375 92.554237 79554.648438 94.063293 447707.3125 108.07856 326667.59375 110.021461 181135.15625 117.162308 65980.507812 119.568077 74416.695312 120.989754 415459.875 138.016113 6741593.0 138.052399 19117778.0 152.068192 385880.34375 153.099792 233484.28125 156.062958 160938.65625 162.052383 224532.546875 179.079529 148054.6875 179.789246 69689.453125 180.064682 78910.0625 197.089523 11826446.0 197.183517 181935.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352046 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-2-3-8-5(7(11)12)4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=JDISYLXGXNPIPL-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352046 SCANS=9019 50.516289 4036.836182 52.235119 3760.544678 56.050541 5997.789551 60.29113 4366.158203 67.035561 4298.45752 70.029846 7270.381348 70.065887 325697.1875 74.024384 131528.8125 80.64341 4805.157227 84.883904 4751.17041 88.039871 166953.53125 88.076263 15010.25 92.547707 9862.463867 92.554039 21911.679688 93.060783 3901.450928 112.076027 445158.5 116.034698 50326.917969 116.043831 11801.985352 116.05381 66423.3125 116.057388 58205.738281 116.070877 10848385.0 116.084167 52259.855469 116.08812 73438.625 116.092934 28997.441406 116.102219 10011.529297 118.068291 4956.498047 130.06604 29829.234375 130.086334 4877823.5 130.106918 33672.195312 130.111893 10498.65918 130.123154 5516.594238 134.04512 38928.207031 158.081284 48299.425781 176.042114 7269.445312 176.09166 4270696.5 176.116989 25014.375 176.123825 31125.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016352047 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=YMOYQSJBJFKEGV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352047 SCANS=9020 53.812012 1656.891968 55.655769 2037.772217 57.815189 1772.399292 60.081429 5137.424316 84.03978 2579.498779 84.04493 61888.664062 85.028992 12013.447266 92.550247 5221.762695 92.700638 1741.349854 93.791206 1814.976318 98.096878 5893.273438 101.270027 2042.284424 101.987137 1948.010254 102.055321 5549.994629 126.091377 216394.953125 127.094757 9133.129883 130.049881 89761.476562 130.066422 1697.569946 130.086029 4130.174316 131.033783 14248.75 131.053864 8904.12207 144.101807 459293.34375 144.138367 5562.35498 144.220612 1895.708862 148.060471 3434.199219 172.096619 160283.609375 172.131638 4847.431641 173.100235 21742.525391 190.050858 4469.751465 190.107224 444100.25 190.143494 19846.746094 190.160233 9377.93457 END IONS BEGIN IONS TITLE=CCMSLIB00016352048 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=YMOYQSJBJFKEGV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352048 SCANS=9021 50.732368 14581.612305 56.050449 21838.599609 59.26218 14053.177734 60.08147 53772.464844 61.635159 18815.564453 70.164902 16963.667969 73.676033 16465.287109 83.387978 13975.94043 84.03743 26353.832031 84.039749 23997.125 84.044968 1238686.5 84.050133 19318.107422 84.052528 22098.277344 85.029007 269027.1875 85.042793 27491.722656 85.048302 427098.1875 86.03231 64562.230469 92.552208 72754.648438 98.096817 110411.117188 99.094704 17073.814453 99.100433 75582.445312 101.931633 15869.082031 102.055237 131741.421875 102.118179 20713.857422 103.058563 102040.554688 113.043198 27773.451172 118.489304 16330.624023 126.0914 3699392.75 127.094872 5160714.0 130.029877 24667.195312 130.049881 4342710.5 130.977264 17459.263672 131.033295 172706.609375 131.053436 4976257.0 131.090195 21816.117188 143.117783 423430.53125 144.078171 54286.84375 144.101959 5910000.0 144.121078 2495055.25 145.105225 188094.921875 172.096588 2578822.0 173.068497 72731.804688 173.10022 11942103.0 190.050797 614570.125 190.069489 34502.199219 190.094208 116759.992188 190.10733 5673351.5 190.126389 4375434.5 190.142151 83655.304688 190.156433 23811.080078 190.162643 46353.867188 205.591644 19053.966797 END IONS BEGIN IONS TITLE=CCMSLIB00016352049 PEPMASS=212.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4/c1-2-5-9-6(8(12)13)3-4-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=YMOYQSJBJFKEGV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352049 SCANS=9022 50.60532 4050.264648 56.984249 4294.998047 59.340771 3587.813721 59.92168 3779.877686 61.228909 4220.651855 63.72929 3736.191162 64.369637 3900.009277 65.540871 3799.488037 71.982986 13103.625 83.061417 8038.329102 86.015717 11091.791016 86.097023 62633.445312 92.549873 8665.875977 95.060783 25836.298828 110.072151 11846.269531 112.087463 9738.991211 114.128952 7012.870605 116.012787 4501.964844 122.241241 4747.448242 124.03727 6493.092285 130.086563 10888.833984 143.160095 4881.964355 152.118774 5281.493164 153.015976 12959.520508 156.077423 7248.213867 166.084167 30252.052734 166.121597 5190.570312 166.133698 399457.5 168.1492 35884.210938 171.082169 6079.042969 194.065063 24211.064453 194.078949 1357664.875 194.09761 246453.8125 195.08168 55042.296875 212.089218 613296.9375 212.108154 70773.117188 212.138931 192526.21875 212.172119 29759.871094 212.237045 12837.260742 END IONS BEGIN IONS TITLE=CCMSLIB00016352050 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-2-5-10-6(8(12)13)3-4-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=MVWFKIQLHBRSDE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352050 SCANS=9023 56.157619 1764.172485 58.065941 6013.482422 72.081558 3292.813477 73.084793 2217.976074 77.147171 2031.768188 83.218597 1636.329346 84.04496 37387.503906 84.049637 3022.384766 85.028923 6312.685059 86.09697 12500.482422 87.095703 1574.998779 87.100067 9912.157227 92.552673 5852.6875 98.096992 4417.785645 100.112862 1944.601074 102.05571 9694.994141 120.927673 1812.442871 126.091423 239823.59375 130.049911 315527.75 130.086258 14215.632812 132.101898 2808.897461 133.105545 5915.286621 142.15921 8011.543457 143.105713 3144.607178 143.117844 123657.523438 143.129425 3983.826416 143.162521 92076.320312 144.080399 9290.178711 144.101791 19452.927734 147.063507 4108.741699 172.096649 488833.09375 189.076843 2528.560059 189.123306 189318.890625 189.168335 76845.945312 189.186111 4541.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016352051 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-2-5-10-6(8(12)13)3-4-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=MVWFKIQLHBRSDE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352051 SCANS=9024 56.050541 153034.484375 58.84668 116194.367188 60.08157 248839.515625 77.273071 144622.75 84.039742 317068.375 84.04496 10796686.0 85.028954 1492267.125 87.044548 161503.5 92.549248 278455.40625 95.013252 216956.53125 98.096786 1599665.625 102.055351 2467953.5 112.039673 372258.875 126.091393 72875536.0 126.110527 467616.9375 129.341812 180759.46875 130.011948 179153.375 130.030014 558455.25 130.049866 100979712.0 130.086258 291902.46875 143.117798 40850244.0 143.141037 226068.390625 144.101852 2596471.5 144.112396 246002.890625 172.066071 1066921.125 172.072189 1007097.3125 172.096603 144691168.0 172.121414 640978.875 172.127563 1046010.5 172.14473 203713.953125 183.458755 152333.546875 189.088242 387110.96875 189.123199 56421464.0 209.438919 149319.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016352052 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-2-5-10-6(8(12)13)3-4-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=MVWFKIQLHBRSDE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352052 SCANS=9025 50.349339 1804.458618 58.06596 4506.640137 58.217072 1720.190674 60.04509 9342.459961 61.01152 10092.472656 62.014809 2769.869141 70.065826 22117.234375 78.842438 2179.858887 82.730171 2208.090576 86.060791 3636.813232 86.09697 12538.993164 87.100311 8296.775391 88.039818 38982.808594 88.103539 2980.128174 92.550232 5148.8125 98.09687 9130.508789 99.100151 8316.556641 102.055367 14145.511719 102.09185 2528.959229 108.299561 2092.751221 112.076103 20941.953125 114.127953 65856.632812 116.070717 7024.394531 116.107628 2307.511475 126.091408 8074.600586 128.106949 4410.037598 128.1436 14532.943359 129.102249 155981.125 129.110474 13022.15332 129.146759 10283.739258 130.049789 13510.144531 130.066101 11765.344727 130.070419 8804.635742 130.086273 1865902.125 130.10701 10399.194336 130.112762 17525.845703 130.150223 18279.371094 140.134857 1711.876465 140.143219 77193.578125 141.146729 391182.625 143.117828 5828.559082 144.080902 4209.344727 144.1017 15705.475586 144.138245 9229.397461 172.096664 83429.109375 189.123169 305117.875 189.149872 352937.25 189.186401 248913.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016352053 PEPMASS=211.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-2-5-10-6(8(12)13)3-4-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=MVWFKIQLHBRSDE-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352053 SCANS=9026 51.2738 32923.457031 51.332611 33311.40625 54.14809 34934.109375 60.35907 35139.636719 60.443089 37406.464844 62.253349 40028.640625 75.439613 37177.539062 83.061974 41608.945312 87.054817 39246.636719 92.554092 133792.21875 121.372711 38786.40625 124.036949 1325736.375 149.104721 432417.5625 152.031631 822965.375 152.0681 82563.242188 165.100006 68624.609375 166.083481 164915.046875 167.11496 125633.648438 193.048187 75420.210938 193.058456 148356.046875 193.09465 24865646.0 193.122665 104550.289062 193.131409 186876.5625 194.078629 5165218.5 194.3694 41776.90625 211.105042 8327940.0 212.089737 232853.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016352054 PEPMASS=118.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(=O)O INCHI=InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8) INCHIAUX=BHUGZIJOVAVBOQ-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352054 SCANS=9027 53.655441 3386.716553 55.052589 6161.948242 55.055119 94551.828125 55.64537 3281.198486 57.05809 7525.574219 58.06609 4966.188477 59.07386 6565.515137 62.065632 2841.155273 63.434639 2968.596924 69.881271 4005.049561 72.070763 5493.60791 72.073219 15999.450195 72.074829 13417.03418 72.081497 2236480.75 72.088203 10901.701172 72.089828 16616.404297 80.519272 2938.628662 90.03759 4332.494629 92.551743 14701.199219 118.086411 386600.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016352055 PEPMASS=118.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(=O)O INCHI=InChI=1S/C5H11NO2/c1-2-3-6-4-5(7)8/h6H,2-4H2,1H3,(H,7,8) INCHIAUX=BHUGZIJOVAVBOQ-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352055 SCANS=9028 54.973091 4687.226074 55.055119 16072.985352 72.073181 33640.523438 72.074783 22135.001953 72.081497 4389377.5 72.089783 29923.255859 73.425507 5925.231934 76.039963 93552.523438 79.820053 5905.182129 92.553108 17563.697266 97.919182 5623.988281 113.87426 7107.155273 118.065033 16818.878906 118.067993 16008.951172 118.086403 1730269.875 131.792877 5469.025879 137.531296 5465.291504 END IONS BEGIN IONS TITLE=CCMSLIB00016352056 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O3/c1-4-5-11-6-8(13)12-9(7(2)3)10(14)15/h7,9,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=RAPRJEYFUBIZNF-VIFPVBQESA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:996 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352056 SCANS=9029 50.844231 3452.973145 54.288029 3926.996826 55.61272 2837.902832 58.6022 3957.554688 70.065948 6887.330566 72.08152 1899677.75 72.089867 12212.211914 76.067902 3913.96875 81.252731 3916.859863 84.051353 3403.545166 86.097061 7962.619629 92.550697 10251.550781 95.255959 3800.354004 102.127968 8138.273926 105.950974 3581.645264 112.112442 44076.574219 114.12796 8232.541992 116.070877 53853.179688 118.079788 3043.182373 118.086433 175856.65625 128.081589 18734.923828 130.065155 17962.494141 130.086578 15423.882812 132.044754 4296.769531 156.679016 4628.538574 158.06041 27572.181641 158.117447 820911.625 171.148972 179333.59375 171.194016 11793.651367 176.154205 5416.131836 182.096039 6364.439941 199.12294 168506.75 199.138336 3800.827637 199.180115 13172.668945 200.128021 11475.52832 217.136093 42687.195312 217.154419 1333853.5 217.197937 27483.388672 END IONS BEGIN IONS TITLE=CCMSLIB00016352057 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O3/c1-4-5-11-6-8(13)12-9(7(2)3)10(14)15/h7,9,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=RAPRJEYFUBIZNF-VIFPVBQESA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352057 SCANS=9030 61.685829 101577.734375 63.368549 113184.328125 70.065727 1458198.875 74.024437 256369.375 84.081413 237704.890625 90.755577 131655.40625 92.550507 360743.03125 112.112343 1928797.5 114.12809 259560.0 116.070778 17822650.0 130.086243 4208164.0 130.094925 95145.9375 154.122375 539865.125 158.090668 1507059.625 158.096176 1673073.625 158.117401 242191072.0 158.145172 1454273.625 158.175507 224690.421875 159.085678 146479.890625 163.341064 142989.703125 171.137039 118837.65625 171.148911 7985809.0 172.13446 133608.78125 184.683807 123777.289062 199.18042 361798.71875 200.127686 2460404.0 217.111313 346278.34375 217.154373 42802376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352058 PEPMASS=239.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O3/c1-4-5-11-6-8(13)12-9(7(2)3)10(14)15/h7,9,11H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t9-/m0/s1 INCHIAUX=RAPRJEYFUBIZNF-VIFPVBQESA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352058 SCANS=9031 57.658489 6501.05957 61.81773 6179.312012 76.113838 8026.945801 92.550117 22311.724609 92.555229 8262.84082 110.021591 13832.805664 114.128479 8541.479492 120.989754 42737.617188 124.100281 13530.045898 124.109718 520499.8125 124.119072 8105.649414 136.109421 10469.543945 138.016037 725429.625 142.120148 22582.277344 154.109741 6079.025391 154.119965 369661.75 159.122223 7407.090332 180.099258 1933155.75 180.131439 13041.174805 195.147369 51972.398438 202.484253 8586.796875 221.124863 11128.244141 239.136185 497505.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016352059 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-2-3-11-8(9(13)14)4-7-5-10-6-12-7/h5-6,8,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=RRCLFBZOBRYAJV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352059 SCANS=9032 60.08165 50406.144531 63.54063 42775.796875 67.003448 42430.296875 68.050346 65273.328125 72.081497 1455895.125 72.085617 65220.074219 73.1231 42033.96875 81.045486 90477.648438 82.052856 244413.671875 83.060982 8362205.5 85.644287 51391.421875 92.553337 236921.5625 93.045242 65766.6875 93.266273 44811.03125 95.055923 91524.875 95.060822 4737620.5 95.069687 70538.78125 107.8871 68818.273438 109.063713 442508.59375 110.07151 611805.0 111.055603 143778.09375 114.127769 141758.140625 116.070671 293760.75 123.054893 57065.328125 135.091766 327193.59375 139.049927 162170.625 140.709274 64541.519531 152.063736 99598.203125 152.092117 557687.0625 152.098114 316631.03125 152.118103 86251880.0 152.143555 575673.4375 152.157684 108599.820312 153.029388 60096.070312 154.12056 62843.972656 154.133667 3309312.5 154.146347 118400.328125 167.716751 53608.914062 180.11293 583191.125 198.12352 35989088.0 198.16098 267298.53125 198.171783 81371.546875 199.47966 44117.835938 202.747391 53757.039062 202.788055 49934.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016352060 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-2-3-11-8(9(13)14)4-7-5-10-6-12-7/h5-6,8,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=RRCLFBZOBRYAJV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352060 SCANS=9033 58.066101 180858.796875 59.293362 173160.4375 60.48241 162087.96875 69.738129 171903.09375 72.081497 2339410.5 82.053398 722067.0625 83.060997 12488432.0 83.065224 250620.515625 92.550018 457889.71875 95.06086 8008889.5 95.277641 183074.875 109.063744 639967.0 110.071571 1341168.75 111.056183 215796.34375 116.070602 424637.125 125.107437 360787.0625 135.091309 827263.1875 152.118118 136329664.0 152.143448 1022409.9375 154.133698 4041778.0 159.971863 195914.875 180.112991 806451.875 198.123566 43954156.0 218.292358 204540.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016352061 PEPMASS=220.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-2-3-11-8(9(13)14)4-7-5-10-6-12-7/h5-6,8,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=RRCLFBZOBRYAJV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352061 SCANS=9034 54.028358 31945.068359 57.133381 38112.40625 58.350128 37275.523438 90.142822 41930.417969 92.55336 73377.648438 94.063042 110026.515625 105.042664 212025.453125 117.042557 846301.0625 126.104897 51363.515625 132.053192 2568927.5 133.037277 2580183.0 133.060928 1956465.0 134.068848 706984.9375 138.052429 2094688.625 152.117493 67446.710938 161.03212 199239.734375 174.099792 646241.75 176.115692 2892028.0 176.127396 54308.753906 192.110535 153769.25 202.079483 31544.394531 202.094803 2096058.375 220.048096 97343.8125 220.060516 221628.0625 220.105362 32137810.0 220.149155 201880.921875 220.204529 83076.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016352062 PEPMASS=220.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O2/c1-2-3-11-8(9(13)14)4-7-5-10-6-12-7/h5-6,8,11H,2-4H2,1H3,(H,10,12)(H,13,14) INCHIAUX=RRCLFBZOBRYAJV-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352062 SCANS=9035 51.444839 45835.382812 54.488991 47524.839844 55.025501 60486.21875 60.30043 50119.121094 62.979561 111735.375 62.98259 1612577.5 88.997871 71113.703125 92.55027 372318.71875 94.063408 72896.851562 104.992683 240388.0 104.999191 58022.296875 105.042458 99392.5 108.048714 59629.417969 116.992569 352756.0 117.04248 485360.9375 118.971802 150267.90625 120.084244 67143.828125 132.003052 104608.710938 132.053223 1728577.625 132.987152 90957.9375 133.037231 1854155.0 133.060806 1399947.0 134.068619 458021.03125 138.052429 1468568.875 158.055054 199742.203125 160.007095 207627.9375 160.034378 28066934.0 160.98175 529312.8125 161.031982 217771.671875 174.100235 451933.34375 176.065598 255283.828125 176.115677 1933477.625 178.044601 141800.828125 192.110367 122727.289062 202.094757 1593295.625 204.875015 72715.429688 220.038528 91565.640625 220.056244 4222594.5 220.105362 23043856.0 220.162476 81325.390625 224.376404 62120.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016352063 PEPMASS=160.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@H]1CCSC1=O INCHI=InChI=1S/C7H13NOS/c1-2-4-8-6-3-5-10-7(6)9/h6,8H,2-5H2,1H3/t6-/m0/s1 INCHIAUX=SHQDHKMGCGRPDK-LURJTMIESA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352063 SCANS=9036 50.64756 24054.126953 51.338581 23916.091797 51.855042 26958.570312 56.050591 118273.671875 58.06596 29868.488281 58.399769 29790.080078 70.066322 25919.130859 72.081543 252612.640625 73.011429 105605.867188 86.018898 34884.480469 86.097183 163556.8125 87.026939 173775.96875 90.037743 507650.78125 92.547661 52681.136719 92.554008 102670.390625 92.798058 26687.025391 98.09687 2659374.75 101.006042 322428.875 108.081047 41760.363281 114.128014 5300894.5 118.032303 86330.6875 118.086441 115471.46875 132.0634 251562.90625 132.067657 145853.625 132.084183 33530810.0 132.100677 221788.8125 132.104767 234993.265625 132.110748 81047.59375 132.122528 49800.148438 142.068405 1012550.0625 142.159271 30913.310547 143.300262 29446.640625 156.080078 27593.238281 160.078964 5599593.5 160.133057 3279083.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352064 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C9H19NO2/c1-4-6-10-8(9(11)12)7(3)5-2/h7-8,10H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m0/s1 INCHIAUX=ISHKRNXLVREQBA-YUMQZZPRSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352064 SCANS=9037 52.51445 51266.429688 53.938091 54281.3125 54.025848 62284.539062 56.04818 74678.054688 56.050461 169398.765625 57.0583 119349.046875 57.070881 65211.613281 57.85775 54540.269531 58.065929 353007.59375 60.08165 793305.0 60.10495 61001.125 61.41396 60446.453125 61.564529 54133.886719 65.241203 49437.675781 66.347672 76751.164062 69.070618 1722890.625 70.065651 557045.25 72.081444 1485054.5 73.06559 71841.929688 74.024887 67169.726562 84.08168 166858.109375 86.096977 6283881.0 86.102409 112798.789062 90.037933 100245.414062 92.551933 278572.15625 98.096703 410498.65625 99.10437 96234.5625 100.112373 445811.375 110.460938 80619.101562 112.112732 84805.53125 114.127693 748365.375 128.100174 326442.84375 128.112015 317790.25 128.117828 675122.5 128.123474 1915099.75 128.127594 1011062.25 128.143417 274115904.0 128.159119 2039889.5 128.163071 2054471.25 128.168976 634570.25 128.174393 352197.40625 128.180801 446026.15625 128.330765 125700.507812 129.10199 244947.15625 132.084244 267756.875 132.101746 1601408.375 140.143158 1117242.5 146.099701 1205512.25 156.138336 383110.65625 174.094604 1017519.0 174.117264 489691.21875 174.132828 4602007.5 174.148682 94579224.0 174.17337 554401.0 174.180191 784115.0625 174.207428 125828.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016352065 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C9H19NO2/c1-4-6-10-8(9(11)12)7(3)5-2/h7-8,10H,4-6H2,1-3H3,(H,11,12)/t7-,8-/m0/s1 INCHIAUX=ISHKRNXLVREQBA-YUMQZZPRSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352065 SCANS=9038 50.8647 744832.8125 58.065948 1958021.625 60.08157 3026190.5 60.137661 803055.5625 69.070534 6924095.5 70.066048 2339642.25 72.081429 6373253.5 81.200562 928082.3125 86.096909 16724993.0 92.549057 1790548.25 92.5541 2493649.0 100.112282 1649012.375 111.357208 952790.6875 119.797279 1110452.625 128.117783 2456839.5 128.123688 8405567.0 128.127518 6061632.0 128.143387 1152942208.0 128.159103 7242262.0 128.163223 7828187.5 128.168686 3246806.25 128.174271 1440731.875 128.185547 1562165.375 135.944977 932041.4375 140.013306 896070.25 156.138351 2584716.25 174.148682 358128800.0 183.624466 898488.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352066 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=HXCIPAXILVKUED-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352066 SCANS=9039 55.384369 10601.167969 63.99107 10274.987305 65.077377 10673.480469 69.070534 14639.212891 80.277153 11586.25 84.081383 2654598.5 86.097076 34125.914062 86.853447 10607.461914 92.550491 32597.78125 92.555946 14777.458984 95.049629 24852.0 98.096909 19442.412109 102.091408 13749.844727 112.075882 114723.601562 113.060051 28995.808594 116.070808 10166.87207 123.824203 11081.389648 126.127792 2997847.5 128.143204 23956.152344 130.072083 16567.939453 130.086273 1069595.125 130.094131 20388.5 141.205017 12753.584961 143.154434 100632.304688 144.138092 108390.945312 153.138382 53995.035156 171.149002 451171.59375 172.102158 35924.757812 172.133011 5366275.5 172.163651 41850.71875 189.159576 1561580.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352067 PEPMASS=211.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-2-7-11-8(9(12)13)5-3-4-6-10/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=HXCIPAXILVKUED-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352067 SCANS=9040 51.86483 4916.527832 52.784988 5995.337402 71.476357 6270.586914 92.549156 15104.288086 92.554237 10781.105469 99.916603 6042.473145 104.437866 6573.684082 105.246643 6922.350098 113.444344 5946.479492 121.636703 6999.712891 121.994377 7036.39209 134.057816 12982.618164 148.110703 7424.103516 152.056305 14099.350586 152.0681 184239.3125 165.136078 17389.414062 166.082764 6136.612305 170.078232 7165.854492 193.094986 10920.37207 193.1315 49761.722656 194.11525 82365.8125 211.14151 2695593.25 211.182739 17930.660156 229.153 6840.699707 END IONS BEGIN IONS TITLE=CCMSLIB00016352068 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Propanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-2-6-11-7-4-3-5-8(10)9(12)13/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=FUHBMBBCIAXJNB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352068 SCANS=9041 55.384369 10601.167969 63.99107 10274.987305 65.077377 10673.480469 69.070534 14639.212891 80.277153 11586.25 84.081383 2654598.5 86.097076 34125.914062 86.853447 10607.461914 92.550491 32597.78125 92.555946 14777.458984 95.049629 24852.0 98.096909 19442.412109 102.091408 13749.844727 112.075882 114723.601562 113.060051 28995.808594 116.070808 10166.87207 123.824203 11081.389648 126.127792 2997847.5 128.143204 23956.152344 130.072083 16567.939453 130.086273 1069595.125 130.094131 20388.5 141.205017 12753.584961 143.154434 100632.304688 144.138092 108390.945312 153.138382 53995.035156 171.149002 451171.59375 172.102158 35924.757812 172.133011 5366275.5 172.163651 41850.71875 189.159576 1561580.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352069 PEPMASS=211.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-2-6-11-7-4-3-5-8(10)9(12)13/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=FUHBMBBCIAXJNB-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352069 SCANS=9042 51.86483 4916.527832 52.784988 5995.337402 71.476357 6270.586914 92.549156 15104.288086 92.554237 10781.105469 99.916603 6042.473145 104.437866 6573.684082 105.246643 6922.350098 113.444344 5946.479492 121.636703 6999.712891 121.994377 7036.39209 134.057816 12982.618164 148.110703 7424.103516 152.056305 14099.350586 152.0681 184239.3125 165.136078 17389.414062 166.082764 6136.612305 170.078232 7165.854492 193.094986 10920.37207 193.1315 49761.722656 194.11525 82365.8125 211.14151 2695593.25 211.182739 17930.660156 229.153 6840.699707 END IONS BEGIN IONS TITLE=CCMSLIB00016352070 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C8H17NO2S/c1-3-5-9-7(8(10)11)4-6-12-2/h7,9H,3-6H2,1-2H3,(H,10,11)/t7-/m0/s1 INCHIAUX=XUBATEVJJZIKPI-ZETCQYMHSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352070 SCANS=9043 52.531639 80214.4375 54.387989 69005.171875 55.546612 64298.714844 56.004539 64138.148438 56.050579 275640.5 59.757332 72737.914062 61.00843 79958.140625 61.011379 1588025.875 70.066109 121297.171875 72.081444 143602.6875 73.011337 202664.640625 74.060997 111261.523438 75.027031 133982.796875 85.029121 297069.6875 87.026802 1848933.5 90.037643 128392.601562 92.553574 289388.3125 98.09687 16738380.0 102.055473 481910.75 104.053223 166019.203125 105.000793 239772.890625 105.037392 482963.90625 116.070847 816656.75 116.107109 242829.234375 126.091888 107267.625 129.539185 97885.046875 132.084152 10076541.0 133.011108 320893.5625 133.031784 46991828.0 142.068558 705147.25 144.101852 8912531.0 144.11351 221666.5625 146.099701 42224420.0 146.123596 232559.171875 160.079239 193362.03125 192.06955 234299.921875 192.105103 42921384.0 192.142365 272370.90625 192.150757 122304.515625 192.925583 95890.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016352071 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C8H17NO2S/c1-3-5-9-7(8(10)11)4-6-12-2/h7,9H,3-6H2,1-2H3,(H,10,11)/t7-/m0/s1 INCHIAUX=XUBATEVJJZIKPI-ZETCQYMHSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352071 SCANS=9044 50.388069 39972.992188 55.700321 50504.054688 56.05048 221324.53125 57.67841 44056.617188 59.667278 51638.441406 59.94532 42516.160156 60.08157 51167.660156 61.0084 46936.566406 61.01141 1207692.5 61.01432 90716.734375 62.15987 43768.984375 67.635223 53216.933594 70.066139 79642.195312 70.619843 48483.078125 72.081657 132930.78125 74.060608 66948.78125 74.990593 86087.453125 84.608963 56904.078125 85.029007 382543.34375 87.02681 1542867.125 92.553703 74192.492188 98.09684 12697418.0 102.055496 263355.84375 104.053146 155352.21875 105.000732 172008.0625 105.037041 386542.0 116.070686 805961.0 116.107239 167501.578125 126.091637 50845.785156 130.117584 55841.96875 131.056747 55449.464844 132.084015 601514.25 133.005035 77522.210938 133.011078 282453.125 133.031738 35745020.0 133.048325 171687.703125 133.052673 219654.015625 142.068954 52503.492188 144.101837 6867544.0 146.075485 234113.09375 146.081161 146001.21875 146.09964 31921328.0 146.123566 156420.734375 146.130142 81072.742188 192.069336 151771.03125 192.105026 25234638.0 192.142899 152658.0 192.151382 167537.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352072 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=VTBMGJPHPWZLJF-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352072 SCANS=9045 60.05344 3068.772461 60.056469 68143.335938 60.504181 1723.515747 70.065857 140107.96875 72.081444 12210.426758 74.020309 2853.828369 74.024323 40150.386719 84.08139 3766.965332 88.039879 68581.617188 92.548447 3770.772949 92.554451 4134.589844 98.059967 2039.395386 105.070168 7629.836426 112.087181 18838.671875 112.112373 49903.648438 113.071297 2850.42334 114.102341 3558.886719 115.086792 5047.253418 116.034492 47213.945312 116.070824 320261.4375 116.10733 2295.770508 118.068314 3013.763184 118.087051 2949.801758 128.143463 12909.120117 129.102264 19651.003906 129.146851 88234.109375 130.050079 4916.517578 130.065018 2969.815674 130.08667 11210.139648 130.097321 83998.1875 130.107101 4181.104004 130.122711 1840.052856 131.021957 1905.322266 134.034378 3578.326904 134.044724 93527.257812 144.080414 7452.49707 157.108337 18252.011719 157.133331 24577.814453 158.080902 9300.832031 158.0923 94368.96875 158.117386 102897.53125 175.086899 3536.969238 175.118973 478710.75 175.143417 15830.833008 175.154846 29992.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016352073 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=VTBMGJPHPWZLJF-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352073 SCANS=9046 60.056469 916034.875 60.08165 11982.083984 65.512604 5646.481934 70.057953 9653.636719 70.06588 1885632.625 71.049629 8222.686523 72.077637 12479.979492 72.081467 108350.828125 88.07653 13311.974609 92.553093 14841.711914 97.076477 32634.964844 98.06044 26304.462891 103.674156 6032.073242 110.096161 5747.90625 112.087189 265537.6875 112.112373 564501.1875 113.071152 33866.25 114.102814 80495.226562 115.086761 68705.6875 116.070824 3352572.5 116.134918 14994.712891 129.146927 10643.292969 130.097488 1032800.75 130.123154 10866.55957 133.096832 21355.365234 134.019302 10813.176758 140.081604 24493.220703 141.065552 25294.789062 157.09549 9856.765625 157.108322 230238.296875 157.133438 253484.53125 158.0923 1159790.5 158.117371 985214.75 159.076553 13903.229492 175.087143 42446.738281 175.093414 25952.208984 175.11882 5837002.5 175.143692 305012.90625 175.159546 16304.873047 175.177185 12682.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016352074 PEPMASS=197.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-6-10-7(8(11)12)4-3-5-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=VTBMGJPHPWZLJF-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352074 SCANS=9047 53.037811 1764.558838 56.542931 1956.274414 76.06955 1876.950562 76.828873 1811.089966 82.038094 11402.685547 82.889648 1925.350952 92.551064 4612.59082 120.042191 4998.250977 134.093781 8545.078125 135.052689 6578.989258 137.068436 268091.21875 138.052429 619210.0625 143.201416 2237.193359 152.079483 6645.879395 155.079132 8558.663086 162.049835 4535.871094 162.063614 124253.828125 163.047836 17238.980469 166.085175 2273.348633 167.235535 2107.565918 167.38118 2346.887939 177.588028 2710.819092 179.048248 2639.587402 179.090179 775298.375 179.112793 50690.179688 180.074097 255487.125 180.099243 167485.46875 180.115494 5617.805176 197.100723 239149.140625 197.12587 360549.25 197.18338 7274.486816 END IONS BEGIN IONS TITLE=CCMSLIB00016352075 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=AWOPTXDFGHLTQN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352075 SCANS=9048 60.05344 3068.772461 60.056469 68143.335938 60.504181 1723.515747 70.065857 140107.96875 72.081444 12210.426758 74.020309 2853.828369 74.024323 40150.386719 84.08139 3766.965332 88.039879 68581.617188 92.548447 3770.772949 92.554451 4134.589844 98.059967 2039.395386 105.070168 7629.836426 112.087181 18838.671875 112.112373 49903.648438 113.071297 2850.42334 114.102341 3558.886719 115.086792 5047.253418 116.034492 47213.945312 116.070824 320261.4375 116.10733 2295.770508 118.068314 3013.763184 118.087051 2949.801758 128.143463 12909.120117 129.102264 19651.003906 129.146851 88234.109375 130.050079 4916.517578 130.065018 2969.815674 130.08667 11210.139648 130.097321 83998.1875 130.107101 4181.104004 130.122711 1840.052856 131.021957 1905.322266 134.034378 3578.326904 134.044724 93527.257812 144.080414 7452.49707 157.108337 18252.011719 157.133331 24577.814453 158.080902 9300.832031 158.0923 94368.96875 158.117386 102897.53125 175.086899 3536.969238 175.118973 478710.75 175.143417 15830.833008 175.154846 29992.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016352076 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=AWOPTXDFGHLTQN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352076 SCANS=9049 60.056469 916034.875 60.08165 11982.083984 65.512604 5646.481934 70.057953 9653.636719 70.06588 1885632.625 71.049629 8222.686523 72.077637 12479.979492 72.081467 108350.828125 88.07653 13311.974609 92.553093 14841.711914 97.076477 32634.964844 98.06044 26304.462891 103.674156 6032.073242 110.096161 5747.90625 112.087189 265537.6875 112.112373 564501.1875 113.071152 33866.25 114.102814 80495.226562 115.086761 68705.6875 116.070824 3352572.5 116.134918 14994.712891 129.146927 10643.292969 130.097488 1032800.75 130.123154 10866.55957 133.096832 21355.365234 134.019302 10813.176758 140.081604 24493.220703 141.065552 25294.789062 157.09549 9856.765625 157.108322 230238.296875 157.133438 253484.53125 158.0923 1159790.5 158.117371 985214.75 159.076553 13903.229492 175.087143 42446.738281 175.093414 25952.208984 175.11882 5837002.5 175.143692 305012.90625 175.159546 16304.873047 175.177185 12682.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016352077 PEPMASS=197.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-5-10-6-3-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=AWOPTXDFGHLTQN-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352077 SCANS=9050 53.037811 1764.558838 56.542931 1956.274414 76.06955 1876.950562 76.828873 1811.089966 82.038094 11402.685547 82.889648 1925.350952 92.551064 4612.59082 120.042191 4998.250977 134.093781 8545.078125 135.052689 6578.989258 137.068436 268091.21875 138.052429 619210.0625 143.201416 2237.193359 152.079483 6645.879395 155.079132 8558.663086 162.049835 4535.871094 162.063614 124253.828125 163.047836 17238.980469 166.085175 2273.348633 167.235535 2107.565918 167.38118 2346.887939 177.588028 2710.819092 179.048248 2639.587402 179.090179 775298.375 179.112793 50690.179688 180.074097 255487.125 180.099243 167485.46875 180.115494 5617.805176 197.100723 239149.140625 197.12587 360549.25 197.18338 7274.486816 END IONS BEGIN IONS TITLE=CCMSLIB00016352078 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-2-8-13-11(12(14)15)9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15) INCHIAUX=SNEZCMDRCJCARU-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352078 SCANS=9051 52.032661 432571.125 53.271069 232997.9375 60.08152 1446331.25 60.537739 276538.6875 66.980431 282591.25 72.08152 1272404.375 77.040039 392918.09375 79.055122 397169.15625 79.72052 257558.578125 91.055237 728924.1875 92.049713 318957.96875 92.55204 1027872.0 103.054543 6700404.5 105.070122 1383811.375 107.049477 5965014.5 111.873672 270548.375 116.070923 5142500.0 119.073029 686228.125 120.08094 31813100.0 131.039185 439687.6875 131.049164 16683811.0 134.096344 424736.75 149.059418 3715124.75 162.067154 634611.8125 162.099091 3088465.25 162.127579 510961056.0 162.149643 2362674.75 162.15593 3106502.0 162.171158 401571.78125 162.180161 631616.1875 163.129471 343010.125 166.085663 1035839.9375 190.12233 4180965.5 208.092255 1162412.375 208.100464 1090822.0 208.13298 200468720.0 208.173401 1373602.75 208.18512 490305.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352079 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO2/c1-2-8-13-11(12(14)15)9-10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3,(H,14,15) INCHIAUX=SNEZCMDRCJCARU-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352079 SCANS=9052 52.032619 803334.125 52.432251 317484.15625 54.211861 283516.875 56.05069 357977.375 60.081692 2178409.75 60.61433 335191.71875 72.081383 1932831.875 74.024773 377907.6875 77.03952 644468.0 79.055023 1030795.0625 90.473221 322923.75 91.055206 1276418.875 92.55323 893381.75 94.42025 365245.09375 103.047737 827465.3125 103.054527 13551860.0 105.070007 1975541.25 107.049477 11700968.0 112.455849 290844.09375 116.070847 9817277.0 119.073021 928760.25 120.08091 63681136.0 131.049072 30930204.0 131.059341 492826.34375 134.096146 892373.4375 145.100449 538034.3125 149.059601 7709232.0 161.137634 556745.0625 162.06192 591579.0 162.075943 745088.9375 162.099106 5289159.0 162.127533 962584960.0 162.156021 6506009.5 162.180496 659246.1875 162.187286 1107205.125 163.125916 799036.5625 166.084793 1878111.75 190.12233 7937813.0 208.091888 2225219.0 208.10054 1596475.0 208.13295 347975968.0 208.165604 2169983.75 208.173965 2548719.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352080 PEPMASS=158.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO2/c1-2-5-9-6-3-4-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11) INCHIAUX=CYXLHZVPLXEUPP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352080 SCANS=9053 52.3521 736183.25 57.925049 771248.5625 63.805099 728377.0625 63.94659 830157.875 69.785683 714219.0 70.065781 15278094.0 84.081627 993805.4375 85.418213 932172.375 86.346046 839896.625 87.866882 945082.3125 92.549637 1598701.25 94.442337 841313.875 99.233383 938186.9375 112.096313 3388478.0 112.112343 524629408.0 112.125343 2664885.75 112.128487 3801838.75 115.670738 855146.0625 116.070686 2987922.5 158.090134 3938833.25 158.096313 3840349.5 158.117416 701469824.0 158.144608 3950563.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352081 PEPMASS=180.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Propanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCN1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO2/c1-2-5-9-6-3-4-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11) INCHIAUX=CYXLHZVPLXEUPP-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352081 SCANS=9054 59.781448 5461.178223 63.244282 6737.194336 66.862106 5348.874512 85.610939 5443.814941 91.054848 6224.32959 92.55114 15420.990234 101.608368 6151.991699 106.975021 6341.474121 123.158318 6554.775391 128.013687 6400.655762 134.079605 11876.449219 134.083145 10874.365234 134.094604 177532.71875 180.099289 3097155.75 180.132141 23371.074219 184.579254 6493.26709 198.109848 11321.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016352082 PEPMASS=148.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(CO)C(=O)O INCHI=InChI=1S/C6H13NO3/c1-2-3-7-5(4-8)6(9)10/h5,7-8H,2-4H2,1H3,(H,9,10) INCHIAUX=CUFVMBQKFLNIQA-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352082 SCANS=9055 50.017052 60421.082031 51.1413 48156.414062 52.463871 55733.195312 56.050339 252184.8125 58.065979 142755.8125 58.716259 45717.546875 59.643539 60008.078125 60.045238 2538122.5 60.04834 113274.773438 62.755081 55105.027344 67.05175 57522.964844 67.054962 347192.375 70.065903 120348.273438 75.60453 60569.410156 78.98584 56770.316406 80.863243 53321.027344 84.081383 7504926.0 84.086838 106600.054688 86.516663 61880.570312 88.039864 1670545.75 90.303658 61830.355469 92.552483 150345.109375 102.05558 56246.117188 102.077652 231140.90625 102.080963 180221.515625 102.091728 37897664.0 102.105629 307184.78125 103.637398 53243.261719 106.050247 647399.6875 112.068359 79854.078125 112.076019 954685.125 118.086281 72364.804688 130.086273 23621232.0 148.09668 25517510.0 164.283737 76700.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016352083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C7H15NO3/c1-3-4-8-6(5(2)9)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11) INCHIAUX=XRNCVZRCONKVKO-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352083 SCANS=9056 51.92091 65955.15625 56.05035 2339240.75 57.034248 85445.273438 58.065849 78480.070312 61.52718 71283.875 68.888367 66271.367188 70.065826 742764.375 74.06073 1840209.625 74.219116 75617.34375 75.032272 81488.125 76.272667 94561.898438 88.076263 352087.0625 92.549652 98060.554688 92.554314 110029.242188 98.09684 7536920.5 100.112518 446426.3125 102.055283 2596168.75 102.091782 140390.921875 116.070877 364579.4375 116.10717 28295268.0 118.08625 1595220.0 120.06572 125211.328125 126.091377 8012265.5 144.078323 308311.625 144.101776 39822612.0 144.125336 290102.375 162.050735 142330.6875 162.084518 187058.015625 162.112274 30396788.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C7H15NO3/c1-3-4-8-6(5(2)9)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11) INCHIAUX=XRNCVZRCONKVKO-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352084 SCANS=9057 50.347809 4948.666504 51.952019 5312.084473 53.293011 4956.138184 68.28125 5172.459961 76.490089 5987.454102 79.074081 6113.096191 91.251007 5784.962891 92.549171 8264.725586 92.555153 7780.078125 99.931664 5742.675293 101.221283 6470.264648 105.758667 6304.152344 109.392159 5982.686523 110.094414 62919.683594 116.353249 6482.019043 122.05764 88963.539062 140.067993 505948.15625 140.083984 8287.765625 140.104065 15455.480469 141.320312 6575.102051 166.083603 233035.0625 166.134232 11871.254883 184.094193 508696.0 184.107758 12300.549805 184.144562 8983.271484 184.205612 10154.544922 END IONS BEGIN IONS TITLE=CCMSLIB00016352085 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2/c1-2-7-15-13(14(17)18)8-10-9-16-12-6-4-3-5-11(10)12/h3-6,9,13,15-16H,2,7-8H2,1H3,(H,17,18) INCHIAUX=OGFKTBZBVOJRLI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352085 SCANS=9058 52.87925 542853.1875 52.88166 589342.75 56.75288 489164.75 57.940151 534458.375 70.065773 2369167.75 72.668518 585908.1875 89.230957 566521.3125 92.552277 4086004.25 115.054497 962749.5 116.070793 69398552.0 117.057213 1419017.0 118.065178 5350895.0 126.86232 742903.9375 129.991974 654286.3125 132.08075 186385280.0 144.080688 14009809.0 146.059937 74591160.0 160.075287 1563964.125 170.059479 4356519.5 188.035004 1505412.25 188.070404 216595664.0 188.104538 1116669.125 201.13829 5763007.0 229.373856 695002.4375 246.858994 638352.625 247.117233 1366983.0 247.143814 56257140.0 247.170502 699740.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352086 PEPMASS=269.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Propanal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2/c1-2-7-15-13(14(17)18)8-10-9-16-12-6-4-3-5-11(10)12/h3-6,9,13,15-16H,2,7-8H2,1H3,(H,17,18) INCHIAUX=OGFKTBZBVOJRLI-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352086 SCANS=9059 55.303421 2678.847168 68.965347 2560.463135 70.842491 2760.218262 71.17054 2524.089111 82.063782 3246.040527 92.54808 7966.535156 92.55468 9670.90625 94.063232 43067.953125 120.944443 3043.023438 126.12751 3868.686523 138.052444 1038676.875 152.067902 8468.907227 156.063248 5835.847656 157.134445 3043.265381 168.030457 3093.078857 172.133728 4440.98291 179.079391 7375.830566 180.771454 3165.937256 181.03833 3641.311279 181.05957 4059.212402 182.057541 100835.265625 201.13887 3237.231934 210.032623 6192.084473 210.052322 95254.53125 223.106888 41180.679688 223.180206 6486.286621 223.200714 3399.474365 225.1371 3390.505615 237.120392 6113.341797 241.191193 13679.708984 251.11554 3503.473877 269.125854 654934.4375 269.182953 15118.205078 289.835358 3011.764648 END IONS BEGIN IONS TITLE=CCMSLIB00016352087 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO2/c1-4-5-9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=SXDSPQBVBYCOKT-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352087 SCANS=9060 53.455219 47244.964844 55.055191 238235.546875 56.050419 138365.5 58.065948 215217.359375 70.066177 206066.40625 70.764557 61168.558594 72.077263 146113.890625 72.081497 6611277.5 73.011589 64775.324219 76.040024 103847.3125 86.096939 1167875.0 87.026848 88715.90625 90.038147 118413.804688 92.553429 254115.75 97.402496 72254.703125 98.096832 1654397.75 100.504509 68621.140625 101.006203 156626.546875 101.096573 95512.304688 113.542343 100492.796875 114.096611 114748.148438 114.111267 700845.6875 114.114937 572333.1875 114.12796 123232528.0 114.14489 755482.625 114.149551 363421.5 114.718048 147284.21875 118.08638 4190591.5 132.084106 18263314.0 142.068649 465116.65625 142.122131 207006.765625 142.159256 176611.796875 143.526688 75276.585938 160.066086 59597.429688 160.07933 2740571.5 160.10553 409188.0625 160.11145 347147.4375 160.133041 69942688.0 160.160904 409310.625 160.169083 418921.625 160.18309 98865.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352088 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO2/c1-4-5-9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=SXDSPQBVBYCOKT-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:4827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352088 SCANS=9061 55.05497 15747.023438 56.050449 6469.498535 57.928329 2398.050781 58.066059 18110.408203 59.050072 3198.161377 60.081589 4696.975098 66.6567 2260.494141 69.07058 6988.117188 70.06617 18232.716797 72.077293 7323.010254 72.081497 364120.9375 74.02494 3208.575928 75.716988 2834.868408 76.040024 5864.124512 86.096947 68118.0625 86.101952 5766.550781 92.55101 5130.150879 98.096687 19325.197266 112.112 16981.578125 113.116058 3597.957764 114.09214 6825.169434 114.101669 11289.541016 114.111397 59765.480469 114.114853 48361.214844 114.127998 8886155.0 114.141006 37255.863281 114.14492 52531.15625 114.159393 10936.4375 116.071457 4455.561035 118.086403 253942.71875 128.143692 6273.716309 132.076614 5282.045898 132.084183 260914.015625 142.122177 17660.177734 142.159119 8024.12793 160.079712 53660.347656 160.105316 31794.378906 160.111267 24219.84375 160.133133 5041799.0 160.160858 24708.582031 160.169388 27571.089844 160.184799 6363.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016352089 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO2/c1-4-5-9-7(6(2)3)8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=SXDSPQBVBYCOKT-UHFFFAOYSA-N PUBMED=Propanal_Amine_batch1_P1_C10.mzML:scan:1002 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352089 SCANS=9062 52.912418 128082.828125 58.182079 142388.234375 72.077347 283174.375 72.081512 11169617.0 72.08567 354626.125 76.040001 369580.46875 78.71096 143460.65625 86.09697 2655957.75 92.54966 461638.3125 92.554916 299724.3125 107.958427 172909.625 109.015137 165383.78125 114.11113 707935.6875 114.12796 103347088.0 114.144371 508645.09375 114.149277 225355.5 116.071777 161512.65625 118.086403 10233638.0 144.574249 160037.25 160.105209 1025302.5 160.11171 463127.1875 160.133057 138535632.0 160.160706 888013.875 160.185257 219665.125 171.974121 171387.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016352090 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18/h14,16H,3-13H2,1-2H3,(H,17,18) INCHIAUX=WJYAJBDKANFOID-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352090 SCANS=9063 53.05835 216146.59375 53.06073 80570.734375 56.907681 66096.234375 57.070759 1545073.125 58.066029 972281.6875 58.836491 83278.59375 64.021683 70021.273438 64.559486 198022.3125 64.562553 66195.46875 67.202858 73578.53125 71.086273 1294207.375 85.101784 944051.625 90.055489 2609525.0 92.554039 240451.59375 105.727814 75469.695312 123.571716 81919.695312 212.194519 508360.5625 212.204254 357484.0 212.237 82553536.0 212.279465 522067.25 258.185699 664395.9375 258.197083 352459.65625 258.242462 86325840.0 258.287567 529063.0625 258.299255 635086.5 258.314606 201782.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016352091 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15(17)18/h14,16H,3-13H2,1-2H3,(H,17,18) INCHIAUX=WJYAJBDKANFOID-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352091 SCANS=9064 53.058411 156800.734375 57.06813 111049.609375 57.070721 1168885.25 58.066021 817180.1875 64.559593 181439.40625 71.086243 1090981.375 75.565659 88279.992188 82.272018 82555.890625 83.644257 93391.0625 85.101753 641083.25 90.050484 144670.375 90.055519 1971597.625 92.549843 412507.75 95.921967 76848.304688 111.285873 95703.710938 157.031921 106548.773438 161.175888 93723.070312 162.301971 88022.109375 189.822418 99410.382812 212.236984 65688644.0 212.279099 461674.34375 258.18576 552273.375 258.197174 387207.84375 258.242432 77718488.0 258.287689 488010.40625 258.298523 615177.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352092 PEPMASS=343.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Dodecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-14-21-16(17(23)24)13-12-15-22-18(19)20/h16,21H,2-15H2,1H3,(H,23,24)(H4,19,20,22) INCHIAUX=ZZORRFGQJPJHGO-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352092 SCANS=9065 57.070801 23241.240234 59.922939 18111.632812 60.056492 817533.4375 67.905968 17127.1875 68.553177 18862.539062 70.065918 1062056.875 70.069504 35573.386719 71.062943 22874.945312 71.086151 27343.328125 72.081551 291350.625 84.081017 71128.445312 85.825043 25496.792969 92.552597 32244.232422 97.076424 205852.09375 98.060417 114636.242188 112.087242 1246648.375 112.112358 28666.835938 113.071037 117061.828125 114.102852 1818392.625 116.062866 29286.306641 116.070808 573065.9375 118.086487 24686.277344 125.13723 20026.087891 130.097519 1234174.5 140.081436 74367.5625 141.06546 52451.082031 158.0923 2556721.25 158.116669 148125.78125 186.221954 135330.1875 198.221497 2002113.125 238.25264 3630748.25 240.268219 4795363.5 242.212082 26822.566406 253.019196 23420.367188 265.263184 61486.097656 266.24765 103847.835938 280.274475 42265.40625 282.291168 71431.53125 283.274078 209062.375 284.257996 9354521.0 284.322693 49761.867188 285.261169 55931.0625 297.299835 219022.140625 299.316711 285380.15625 308.563782 29789.244141 325.262482 50546.214844 325.295074 428302.1875 326.279602 384534.46875 343.218994 101770.859375 343.234436 38769.453125 343.306 16246074.0 343.392487 85583.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016352093 PEPMASS=343.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Dodecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-2-3-4-5-6-7-8-9-10-11-14-21-18(20)22-15-12-13-16(19)17(23)24/h16H,2-15,19H2,1H3,(H,23,24)(H3,20,21,22) INCHIAUX=VYTVYNBSRVORGH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352093 SCANS=9066 57.070801 23241.240234 59.922939 18111.632812 60.056492 817533.4375 67.905968 17127.1875 68.553177 18862.539062 70.065918 1062056.875 70.069504 35573.386719 71.062943 22874.945312 71.086151 27343.328125 72.081551 291350.625 84.081017 71128.445312 85.825043 25496.792969 92.552597 32244.232422 97.076424 205852.09375 98.060417 114636.242188 112.087242 1246648.375 112.112358 28666.835938 113.071037 117061.828125 114.102852 1818392.625 116.062866 29286.306641 116.070808 573065.9375 118.086487 24686.277344 125.13723 20026.087891 130.097519 1234174.5 140.081436 74367.5625 141.06546 52451.082031 158.0923 2556721.25 158.116669 148125.78125 186.221954 135330.1875 198.221497 2002113.125 238.25264 3630748.25 240.268219 4795363.5 242.212082 26822.566406 253.019196 23420.367188 265.263184 61486.097656 266.24765 103847.835938 280.274475 42265.40625 282.291168 71431.53125 283.274078 209062.375 284.257996 9354521.0 284.322693 49761.867188 285.261169 55931.0625 297.299835 219022.140625 299.316711 285380.15625 308.563782 29789.244141 325.262482 50546.214844 325.295074 428302.1875 326.279602 384534.46875 343.218994 101770.859375 343.234436 38769.453125 343.306 16246074.0 343.392487 85583.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016352094 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14(16(20)21)13-15(17)19/h14,18H,2-13H2,1H3,(H2,17,19)(H,20,21) INCHIAUX=GMIOEEOCQXVIAM-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352094 SCANS=9067 57.068329 103198.75 57.07082 706281.875 60.04525 1756692.0 60.552059 67870.835938 62.38208 45795.738281 63.821018 45172.480469 64.902138 48566.367188 66.781921 47243.390625 69.070648 109893.21875 70.065941 379378.46875 71.086281 933270.75 74.024467 406499.59375 76.040123 92832.820312 83.086258 133838.734375 84.045303 48657.453125 85.101837 766699.875 86.097 544852.3125 87.056267 135922.59375 87.100456 199844.859375 88.039886 15900161.0 92.549316 116313.921875 92.554817 113210.40625 97.1017 127185.226562 99.117264 187547.0 100.112389 144816.0 101.071381 137522.546875 113.132736 109705.429688 116.034462 146313.953125 116.070839 363818.375 127.14801 109266.195312 132.102356 80781.984375 133.06044 132818.234375 169.19458 96174.09375 186.221558 285820.0625 196.206268 456501.46875 212.237427 255747.9375 238.216248 338826.28125 238.252777 1055211.75 242.211166 27171640.0 254.283951 1339490.625 255.244324 7707785.0 255.287033 20468902.0 256.227142 135194.53125 283.273956 660762.375 284.22168 4072929.0 284.257782 2549141.5 284.289398 121935.867188 287.551331 63952.964844 301.177673 178008.59375 301.248108 29613548.0 301.291809 15435712.0 301.320312 308534.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352095 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14(16(20)21)13-15(17)19/h14,18H,2-13H2,1H3,(H2,17,19)(H,20,21) INCHIAUX=GMIOEEOCQXVIAM-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352095 SCANS=9068 50.269489 148693.484375 50.502369 134164.25 57.070919 912188.125 60.0452 2497374.25 63.41589 148695.3125 64.346573 134388.765625 70.065727 196032.875 71.086281 990391.5 74.024384 564061.375 78.550926 155427.375 85.101791 1116667.0 87.055801 190527.828125 88.039864 23865690.0 92.548752 428428.84375 92.554764 314036.65625 97.101982 267981.09375 101.071388 294677.875 106.77581 167177.859375 116.034142 190347.875 116.070663 283379.125 133.060654 175429.734375 160.066772 176124.796875 167.506851 151747.515625 169.19458 247074.359375 183.177353 171513.0 186.220718 312211.71875 196.205551 541149.375 212.23793 322580.15625 238.215988 523177.5625 238.252548 584955.75 242.21109 42664900.0 255.242584 12826864.0 255.269485 338343.65625 256.225677 184052.515625 283.273529 356929.96875 284.221741 6666939.5 284.257385 1488834.25 301.248169 45019328.0 301.317688 289521.46875 313.565308 209726.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016352096 PEPMASS=323.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14(16(20)21)13-15(17)19/h14,18H,2-13H2,1H3,(H2,17,19)(H,20,21) INCHIAUX=GMIOEEOCQXVIAM-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352096 SCANS=9069 50.935631 1998.393188 53.961861 2019.882202 61.451271 1830.616333 66.755898 2224.114502 80.807518 2795.318848 85.363602 2193.50708 86.439751 2605.261963 86.853401 2251.791016 90.513283 2134.215576 92.550293 9293.133789 92.555634 2399.452393 110.016159 2439.939941 110.022903 9302.095703 111.477966 2606.752686 120.989883 13159.808594 138.005722 8707.018555 138.016098 260243.734375 162.464661 2677.188477 190.940491 2462.452881 197.115463 2374.214844 220.181046 4443.432129 220.185989 1761.330444 220.203384 161659.828125 222.947205 2632.310303 234.219498 8939.004883 238.213867 46178.054688 261.230286 2812.278564 264.193115 493552.21875 277.246277 9231.419922 278.258911 24150.117188 279.237885 23172.021484 279.262726 6414.467285 287.855133 2670.481201 288.192017 7856.434082 305.217529 6842.033203 323.229218 981656.3125 324.264404 16379.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016352097 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=HZRZJJCJRNJMCL-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352097 SCANS=9070 55.3606 4234.91748 56.478889 3659.544434 57.070808 60838.691406 60.045219 51390.921875 64.039543 4228.480469 70.060226 5761.198242 70.065903 351185.34375 71.063087 11466.72168 71.069206 107612.59375 71.086288 86895.96875 74.024368 33332.027344 75.556953 5301.477051 83.086327 7457.061523 84.044937 13751.938477 84.081482 14060.517578 85.101799 63300.339844 86.10527 6184.26709 88.039886 789981.0 89.043289 20992.757812 92.149529 4602.662598 92.549812 19709.462891 102.055382 85512.320312 102.850327 4455.395996 116.034531 55737.8125 116.070862 696663.3125 117.067772 14642.923828 117.074272 289360.28125 134.044785 98377.484375 137.059769 13835.984375 178.977646 4827.108887 186.221649 96792.085938 187.224991 202358.546875 187.241852 9016.419922 196.20607 26586.294922 201.6026 4613.158203 238.252518 63618.828125 239.256042 605566.0625 241.272491 6494.631348 242.211197 1413550.75 242.262039 8482.862305 243.214722 181076.953125 254.284149 34560.847656 255.288071 16699.519531 256.226501 943835.5 256.289185 139825.25 257.266724 12573.036133 266.267609 11330.357422 284.278107 456206.65625 285.227325 38518.257812 285.261353 1343606.75 302.23175 2832868.75 302.285553 1147451.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352098 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=HZRZJJCJRNJMCL-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352098 SCANS=9071 52.075901 42064.304688 56.381439 43851.933594 57.07082 809844.9375 60.045219 731975.8125 70.066017 78329.539062 71.086258 966337.75 74.0243 517267.53125 75.556969 92454.046875 83.086189 91861.828125 84.045029 211540.40625 85.101784 785142.75 86.097153 81154.46875 86.524094 43249.996094 88.039879 12045424.0 89.04319 406402.96875 92.55069 199812.359375 92.556107 71812.585938 97.101334 68841.242188 99.117233 129541.203125 102.055344 894611.625 113.13253 103331.828125 116.034576 805693.875 116.070587 78233.109375 127.147247 57708.246094 130.90181 49727.484375 134.044815 1350604.75 158.423965 55715.71875 183.656204 55355.414062 196.206207 179918.59375 201.605148 51134.417969 238.216904 76777.421875 239.219772 92812.53125 239.255508 213511.546875 242.211151 19962160.0 242.231064 320348.6875 242.249985 214042.390625 243.21463 4017080.0 254.284592 432522.0625 255.287125 208447.90625 256.226196 12700475.0 256.288513 1512755.0 284.25293 73328.164062 284.279938 93492.234375 285.224548 576667.5625 285.26059 423986.9375 302.230927 39354288.0 302.295471 1176770.875 302.325378 123682.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016352099 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-18-15(17(21)22)12-13-16(19)20/h15,18H,2-14H2,1H3,(H,19,20)(H,21,22) INCHIAUX=ZLNXPOHTTBSBIH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352099 SCANS=9072 52.300381 6933.100586 57.07074 67491.226562 59.998699 7103.134277 67.559647 7645.208496 70.065903 20292.703125 71.08625 77764.953125 79.06089 9818.732422 84.039864 12161.946289 84.041283 9799.205078 84.044991 456203.125 84.07621 19918.787109 84.081383 483377.0625 85.028992 54855.65625 85.048393 31032.705078 85.079369 16166.991211 85.084587 172929.0 85.101646 44646.78125 86.096939 11573.714844 88.039917 31762.240234 90.356354 8963.145508 92.550827 34832.492188 98.060493 421982.1875 98.097221 9199.142578 99.063858 37354.457031 102.05526 125179.554688 103.058617 9529.302734 112.075623 11196.342773 116.070831 38762.539062 130.049911 1496510.0 130.076569 18606.728516 130.086273 264220.0 131.033279 26378.029297 131.053391 307728.03125 131.089737 119259.710938 148.042572 12179.049805 148.060211 52883.582031 186.221283 108063.273438 187.22496 59005.632812 224.237106 50162.878906 225.239502 13049.389648 242.210403 23957.855469 252.205414 16477.136719 252.231308 420021.59375 252.268478 73540.210938 253.23468 418834.71875 253.271011 776165.4375 256.205139 21746.546875 256.230682 51315.238281 257.231018 21039.708984 269.258148 20222.513672 270.24176 2041868.0 270.301422 14268.761719 271.244202 12259.948242 271.281891 35673.921875 280.28363 12385.650391 298.237885 299460.53125 298.293549 119866.4375 299.23999 898818.875 299.276093 1640220.375 299.306183 24964.935547 316.246948 4300970.0 316.302887 1102187.125 316.344757 23012.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016352100 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-14-18-15(17(21)22)12-13-16(19)20/h15,18H,2-14H2,1H3,(H,19,20)(H,21,22) INCHIAUX=ZLNXPOHTTBSBIH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352100 SCANS=9073 50.864861 13313.003906 57.07082 195154.21875 57.073189 19116.128906 61.457569 12663.423828 67.559792 13719.084961 70.066101 27895.269531 71.086319 193159.296875 75.949303 11028.772461 79.060921 24329.015625 79.064957 13785.381836 84.040627 24012.28125 84.045013 1221837.75 84.050247 27833.267578 84.081467 92304.335938 84.615219 10859.700195 85.029007 156945.4375 85.042999 12680.042969 85.048271 64925.605469 85.084862 22728.091797 85.10173 123397.71875 86.061234 10587.517578 92.550743 56064.253906 95.42601 12733.091797 97.039726 14061.574219 98.060501 1130741.75 99.063622 73582.492188 102.055344 262508.96875 102.061478 21235.464844 103.039482 18011.761719 116.070831 149884.984375 126.248497 11913.131836 130.011353 13590.782227 130.049927 3539917.0 130.086288 45968.621094 131.034134 101800.984375 131.053375 520778.40625 131.089752 17255.138672 148.060287 202845.265625 159.921265 13972.833984 172.096207 16060.073242 186.221375 246141.1875 187.224762 29205.726562 224.236908 132538.625 225.241821 16096.082031 252.231903 1181246.875 252.252319 15781.427734 253.235306 719043.125 253.27092 102907.890625 270.242065 6030341.5 270.303741 49073.292969 271.244263 23340.832031 275.238586 29156.695312 298.237366 957855.125 298.275238 16842.628906 298.28949 30934.642578 299.241241 1580600.0 299.276215 247255.0 316.169464 65304.457031 316.246368 13985554.0 316.326508 73797.3125 316.345428 57717.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016352101 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-19-15(17(21)22)12-13-16(18)20/h15,19H,2-14H2,1H3,(H2,18,20)(H,21,22) INCHIAUX=UMIRFFGMJKDLGJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352101 SCANS=9074 57.07085 200495.859375 70.065788 35433.734375 71.086311 242128.265625 71.457893 31798.908203 74.557953 35403.910156 84.039742 65639.085938 84.044991 1680142.0 84.081383 4127641.5 84.085457 56559.375 84.086693 53591.644531 85.028893 135275.796875 85.101646 219857.125 86.097054 85693.617188 92.551659 52460.800781 95.049652 36146.898438 98.060478 1810468.875 98.066841 82492.0 98.096901 117191.484375 102.05542 326342.65625 112.039467 40283.0 112.076057 158204.0 113.059433 42699.417969 122.108963 31966.314453 130.030151 57127.339844 130.049911 12234132.0 130.07753 28233.451172 130.086304 2259363.5 186.221451 591436.9375 198.22435 38521.269531 224.236862 171968.375 228.063538 37904.949219 251.147507 33803.066406 252.232147 5401950.5 252.268539 5508505.5 254.283417 55147.480469 256.227448 247895.375 269.234222 30582.490234 269.258453 2599758.25 269.290436 67365.835938 269.299469 42895.566406 270.246277 208706.421875 270.277588 279796.28125 279.279266 73047.601562 297.289703 970243.375 298.167542 102475.03125 298.23764 10900767.0 298.274017 10000202.0 315.187622 132603.34375 315.264221 14496501.0 315.300751 7198945.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352102 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-19-15(17(21)22)12-13-16(18)20/h15,19H,2-14H2,1H3,(H2,18,20)(H,21,22) INCHIAUX=UMIRFFGMJKDLGJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352102 SCANS=9075 50.562382 67059.40625 56.050541 94172.195312 57.06842 128461.453125 57.07085 980856.1875 64.159416 61848.527344 70.066017 135292.15625 71.086311 1041083.25 74.558327 92493.398438 78.814552 175134.546875 84.045013 8241662.0 84.081451 417455.90625 85.029007 730292.1875 85.101791 680820.625 92.551178 282536.71875 98.060493 9012434.0 102.055351 1161628.0 112.03978 181409.421875 128.78894 76203.898438 130.024414 121163.59375 130.029663 411778.625 130.049942 61769508.0 130.065536 317481.53125 130.070145 386973.875 130.086426 279506.625 186.221573 1759130.75 205.273682 74407.835938 224.237 1010529.1875 228.477402 85117.757812 245.230469 227244.703125 252.177948 207799.53125 252.231934 27229386.0 252.26828 404163.15625 252.268784 430408.875 256.227448 195283.890625 269.258545 12568645.0 270.241913 625355.4375 281.537598 76704.023438 285.655609 78586.851562 297.290405 92655.851562 298.167511 401388.625 298.181152 291837.0625 298.237427 55483732.0 298.264709 1620148.75 298.29541 178870.40625 298.307922 382679.875 315.187195 580725.4375 315.202911 322351.625 315.263947 73928160.0 315.325684 321192.625 315.340576 494903.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352103 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-19-15(17(21)22)12-13-16(18)20/h15,19H,2-14H2,1H3,(H2,18,20)(H,21,22) INCHIAUX=UMIRFFGMJKDLGJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:4942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352103 SCANS=9076 62.039082 1991.819092 69.97818 1920.687744 71.975227 2166.746338 76.005058 2183.154541 76.356537 1799.125 84.044968 8951.22168 84.081291 3195.482178 98.060371 7976.773438 100.209877 2001.81543 109.766197 1960.668457 126.476593 1945.920898 130.049911 60739.835938 132.447861 1958.529053 170.190308 2177.674561 184.206146 5321.362793 252.231888 27473.955078 269.258667 10894.083008 269.302002 3719.77002 298.237762 53551.917969 298.271454 3485.211914 315.264099 78169.015625 315.301849 6105.464355 END IONS BEGIN IONS TITLE=CCMSLIB00016352104 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14(16)17/h15H,2-13H2,1H3,(H,16,17) INCHIAUX=LNPHVNNRZGCOBK-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352104 SCANS=9077 55.779449 10501.301758 57.06813 17594.744141 57.070728 175334.765625 61.056499 12277.431641 64.521683 11185.273438 67.592842 9800.692383 67.941612 9810.451172 69.070282 9855.589844 71.086273 163585.359375 76.035591 15284.485352 76.039993 314541.71875 85.101723 113531.296875 92.548607 22892.619141 92.554642 24013.337891 95.992157 10437.636719 97.676918 10481.073242 105.486908 10790.8125 156.686691 11721.091797 159.66803 11962.324219 168.429199 11944.788086 198.221512 1695030.5 231.456909 14945.915039 234.046692 11983.21582 244.174637 43841.804688 244.187378 30627.304688 244.226852 6014860.5 244.2677 52099.871094 244.278687 26606.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352105 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-13-14(16)17/h15H,2-13H2,1H3,(H,16,17) INCHIAUX=LNPHVNNRZGCOBK-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:856 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352105 SCANS=9078 57.07077 489180.03125 61.056252 41990.570312 62.197529 22480.054688 67.44735 20407.744141 71.082611 24487.714844 71.086304 433220.3125 76.040047 740471.875 85.101738 312608.3125 85.79818 20688.472656 92.5495 53762.863281 159.523819 23287.955078 171.167557 25176.181641 198.221481 3711144.25 220.08963 25574.962891 244.226852 12516319.0 244.278549 85183.6875 256.976501 26731.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016352106 PEPMASS=343.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-20-15-17(22)21-18(16(2)3)19(23)24/h16,18,20H,4-15H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1 INCHIAUX=XPURLNVZAARJHB-SFHVURJKSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352106 SCANS=9079 57.06839 67209.476562 57.070961 163316.578125 59.101261 55322.933594 69.070328 61592.859375 71.086273 78523.6875 72.081543 631942.4375 83.086227 119169.039062 85.821518 68914.195312 87.40461 74663.4375 92.550247 556463.875 112.086967 72495.382812 114.102997 77399.414062 118.086433 1091756.5 121.420013 68058.492188 129.102036 364106.6875 158.092194 94286.976562 175.107285 91131.039062 198.183243 464981.875 198.191971 396309.78125 198.221497 70635264.0 198.259384 462007.1875 226.485489 87519.101562 238.252274 239275.640625 240.268585 272481.8125 244.227127 109950.351562 284.258606 500529.4375 297.289948 932395.5 325.263641 95828.21875 343.1604 110281.75 343.207611 285610.5 343.228149 233411.640625 343.295074 45356416.0 343.380768 286149.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352107 PEPMASS=324.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21-16/h14-15,17,20H,2-13H2,1H3,(H,19,21)(H,22,23) INCHIAUX=AQKQXFZYPXDDTH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352107 SCANS=9080 59.983952 216585.0625 63.289711 203228.265625 63.40456 216770.078125 69.563362 535017.625 76.118423 245918.796875 77.408363 216430.015625 80.422501 192427.5625 81.064301 450061.59375 82.053772 487347.5 83.060989 21486430.0 83.065697 560185.1875 88.039627 237210.671875 92.54818 445255.4375 92.553688 832117.375 93.045227 562071.875 95.054916 455070.96875 95.060837 7811305.0 99.243874 234733.890625 99.571213 220228.65625 109.063744 733209.125 110.071617 5196867.0 111.055443 262237.8125 120.328003 250166.921875 120.619041 228413.359375 120.777748 230569.515625 124.08699 8091779.5 139.049423 557520.375 156.076004 376270.15625 184.206055 1349354.375 186.221146 1078198.0 196.205215 287070.6875 198.221512 2887399.5 219.174103 237722.359375 242.212769 260254.609375 260.49826 234446.234375 261.23172 502928.78125 278.195221 2021788.625 278.208405 1207349.875 278.258728 254252864.0 278.309418 1445928.875 278.321594 1763804.375 278.340057 540227.4375 278.357758 379417.6875 280.274353 22494714.0 280.319153 356464.125 306.255005 1514874.0 324.184662 1496045.875 324.200806 1071472.25 324.264069 184927040.0 324.328094 969386.3125 324.343414 1293925.5 324.389038 351428.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352108 PEPMASS=324.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21-16/h14-15,17,20H,2-13H2,1H3,(H,19,21)(H,22,23) INCHIAUX=AQKQXFZYPXDDTH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352108 SCANS=9081 57.068981 79500.21875 57.07127 65548.617188 68.050102 40590.523438 69.563362 165770.5 71.086517 66279.726562 81.064499 154241.78125 82.049393 74558.484375 82.054489 140498.375 83.060989 7257261.5 88.040047 57621.054688 92.552063 227996.234375 93.045509 115229.757812 95.06086 2584324.0 109.063766 198272.703125 110.071579 1886252.125 110.079224 71675.757812 111.05574 111963.710938 112.087189 87301.5 120.929993 39620.84375 124.087059 2327047.5 139.049805 220396.5625 156.076645 96020.453125 184.205704 440670.5625 186.221176 313046.46875 196.205994 93100.25 198.221527 893442.1875 205.761856 38681.210938 211.279068 39523.679688 242.211365 125841.359375 251.248413 45829.421875 255.404922 52601.949219 261.232147 95811.796875 270.106384 41911.460938 278.159607 88992.3125 278.177277 192225.9375 278.195709 482596.0625 278.208527 432277.25 278.258759 75007904.0 278.309509 406305.34375 278.322266 571658.375 278.339478 169190.625 280.274414 6420280.0 306.252991 511929.75 324.161987 122066.429688 324.184448 411806.4375 324.200592 339589.78125 324.264099 58694140.0 324.327484 348160.03125 324.34375 465491.8125 324.365997 138596.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016352109 PEPMASS=324.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21-16/h14-15,17,20H,2-13H2,1H3,(H,19,21)(H,22,23) INCHIAUX=AQKQXFZYPXDDTH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:910 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352109 SCANS=9082 51.837921 60308.632812 53.505821 54679.042969 55.4902 60522.675781 57.068642 84715.195312 57.071049 73502.070312 64.175087 58597.8125 69.563347 145980.078125 71.086433 87068.96875 81.064217 138827.96875 82.053543 81432.945312 83.060982 6726764.0 88.039513 85817.476562 92.549072 128179.476562 95.055099 149494.09375 95.06086 2308700.5 107.059822 91986.429688 109.063393 222710.484375 110.071541 1895190.625 111.055168 149293.875 112.087303 111403.789062 124.07795 109507.84375 124.086983 2291973.5 139.049835 217306.78125 156.076599 95250.84375 184.206207 518268.0 186.221252 328635.34375 196.205994 120872.671875 198.221649 886273.0625 236.23851 108578.59375 242.210754 89653.578125 261.231354 131213.15625 278.195557 527459.9375 278.20816 418684.0625 278.258728 74977392.0 278.309174 460438.65625 278.32196 529827.9375 278.339813 200830.96875 280.274323 6232838.5 306.253448 447738.03125 324.185181 371095.15625 324.200195 332024.375 324.264099 55585504.0 324.327728 258389.671875 324.343658 396014.625 324.365967 154666.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352110 PEPMASS=346.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21-16/h14-15,17,20H,2-13H2,1H3,(H,19,21)(H,22,23) INCHIAUX=AQKQXFZYPXDDTH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352110 SCANS=9083 51.24556 1841.232666 51.941479 1856.339844 59.133469 1991.066528 62.314571 1791.641479 62.589401 1818.867188 62.608669 2087.839355 67.129593 2102.364746 77.840347 2112.89209 80.07148 1890.627197 86.864532 2933.162354 92.549187 12945.265625 92.55545 5103.525879 117.042572 39419.410156 132.053192 48226.042969 133.037354 31453.580078 133.060898 15593.974609 134.068588 6241.003418 161.032013 3489.464355 186.222137 2998.032227 220.203369 8934.003906 226.252762 9978.041992 231.378876 2331.911133 240.267685 19827.626953 264.193359 10295.65625 300.240143 6170.816406 302.257446 14120.616211 325.867737 25594.408203 326.369446 4155.113281 328.234741 19963.826172 346.245819 585940.0625 346.337158 6124.85791 353.708588 2660.731689 END IONS BEGIN IONS TITLE=CCMSLIB00016352111 PEPMASS=346.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C18H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-20-17(18(22)23)13-16-14-19-15-21-16/h14-15,17,20H,2-13H2,1H3,(H,19,21)(H,22,23) INCHIAUX=AQKQXFZYPXDDTH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352111 SCANS=9084 53.656719 1842.478516 75.278503 2081.471191 83.292793 2182.97168 86.560204 3608.296875 92.550522 8292.154297 117.042503 46542.847656 132.053162 67352.171875 133.037399 51126.957031 133.06105 21661.076172 134.068741 5118.905273 161.031982 4928.976562 162.923477 2190.022217 186.221405 2301.763916 190.499146 2228.265137 220.202927 9576.535156 238.212173 3963.855957 242.285049 11997.639648 243.276962 3191.810059 264.19397 14618.580078 286.26001 2415.99292 287.266449 8221.197266 288.268555 16696.494141 300.240173 10491.74707 300.27124 3867.794922 302.256989 17036.824219 328.235199 31879.414062 334.273346 4525.569824 346.245453 827838.1875 346.31488 16435.753906 346.335083 5762.475098 348.183868 2821.95874 END IONS BEGIN IONS TITLE=CCMSLIB00016352112 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18(20)21)16(3)5-2/h16-17,19H,4-15H2,1-3H3,(H,20,21)/t16-,17-/m0/s1 INCHIAUX=NLDZGCDTOHRFLN-IRXDYDNUSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352112 SCANS=9085 57.070641 1256325.0 62.14904 471634.0625 63.569839 757031.3125 68.767647 441026.40625 69.070549 1400266.875 71.086113 1343930.625 72.023232 419756.75 73.899002 420688.90625 75.070709 480662.46875 75.074753 436534.3125 85.101608 1174914.75 86.097023 7974770.0 92.548149 1419474.625 92.554733 1638328.0 100.112534 4461589.0 125.174332 442889.9375 132.101761 1486526.875 153.922195 433054.40625 165.006592 451637.96875 182.27655 503172.375 184.206375 651179.1875 186.22081 869490.1875 196.205063 530175.25 196.595993 493498.625 226.251755 620624.5 254.229446 1791349.375 254.283859 276969184.0 300.219299 1370816.375 300.289276 205582624.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352113 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C18H37NO2/c1-4-6-7-8-9-10-11-12-13-14-15-19-17(18(20)21)16(3)5-2/h16-17,19H,4-15H2,1-3H3,(H,20,21)/t16-,17-/m0/s1 INCHIAUX=NLDZGCDTOHRFLN-IRXDYDNUSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352113 SCANS=9086 53.31778 128277.375 54.187031 118793.140625 54.755852 115822.710938 56.584332 127326.453125 57.070728 762507.375 62.468979 159274.5 63.447948 111912.492188 63.56971 527218.3125 63.572769 198557.84375 67.076241 133670.3125 67.786774 131538.40625 69.070587 912362.3125 69.177673 126497.523438 70.066681 165257.796875 71.086304 963713.0625 75.070824 406005.5 84.081963 180210.171875 85.101723 458095.40625 86.091621 249839.734375 86.097008 7499490.5 92.551277 1006280.25 100.11245 2916244.75 132.101669 1577006.75 184.205612 360039.15625 186.221512 808601.375 196.205887 341396.46875 198.221405 382179.0 212.236404 422682.09375 213.241501 233878.53125 218.08783 173962.828125 226.252502 498112.25 241.226334 186660.703125 252.329453 301225.34375 254.167343 211576.015625 254.228287 1405170.875 254.283905 231510720.0 254.326859 1184141.125 254.339478 1543420.875 255.243057 220306.0 256.259094 204169.71875 259.245605 367461.1875 272.241699 233871.4375 282.278198 303816.84375 300.218262 1050783.75 300.232788 1093922.625 300.289307 171246560.0 300.345215 749939.8125 300.360199 1189769.125 302.827759 209847.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352114 PEPMASS=315.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-20-17(18(21)22)14-11-12-15-19/h17,20H,2-16,19H2,1H3,(H,21,22) INCHIAUX=OFEACQDMSUYJHD-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352114 SCANS=9087 52.460011 18886.238281 56.050331 21267.640625 56.826229 19326.488281 57.070782 138458.390625 70.065781 44337.117188 70.745468 20731.232422 71.086243 209806.1875 74.060783 25268.587891 84.04126 25077.287109 84.045013 1077317.25 84.081383 3716937.75 85.029099 88411.273438 85.06501 22550.476562 85.101784 66800.945312 85.691978 22440.621094 86.060371 22976.869141 86.096687 36996.324219 92.552597 77997.046875 95.049713 30637.191406 98.060478 1127752.375 98.096916 107603.585938 102.055527 203485.140625 112.076042 136148.5625 113.060112 25681.017578 117.043053 22541.259766 117.112999 21892.677734 118.435463 20906.113281 130.049911 7791309.0 130.070511 32083.964844 130.086273 1984028.5 131.078369 21321.162109 139.788803 23627.125 173.662338 26759.021484 181.98143 25256.414062 186.221527 508662.71875 208.859222 24684.898438 224.236862 166907.09375 241.932236 27473.927734 252.231659 3332746.25 252.26799 4668214.5 254.282898 51138.859375 256.225494 141678.34375 269.258575 1634570.75 269.289398 39269.328125 270.243286 56263.101562 270.278625 211365.953125 279.278229 83886.171875 297.289764 750954.125 298.236847 6693956.5 298.273254 8657155.0 298.342712 84641.15625 315.186859 60605.066406 315.263092 9343031.0 315.299805 6332039.5 315.3396 113842.101562 315.376587 35982.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016352115 PEPMASS=315.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-20-17(18(21)22)14-11-12-15-19/h17,20H,2-16,19H2,1H3,(H,21,22) INCHIAUX=OFEACQDMSUYJHD-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352115 SCANS=9088 56.05043 272791.84375 57.070759 584323.1875 60.478741 95153.117188 67.055031 317346.15625 71.086349 617172.5625 74.043694 120089.351562 74.567078 221921.984375 78.823799 255443.359375 84.070999 459324.9375 84.081398 59469040.0 85.065483 617363.4375 85.101738 375751.0625 86.097023 1050140.375 92.550484 352007.21875 92.555977 119694.96875 94.065933 213221.828125 95.049637 355204.8125 96.081161 172713.6875 98.096817 1046047.25 100.268372 123326.164062 102.09182 350928.625 112.07592 2029557.5 113.060364 313558.9375 113.388474 129027.203125 130.050156 349146.9375 130.066391 297227.375 130.086304 43270900.0 186.221558 7017740.5 252.268234 58463676.0 254.283844 940416.8125 269.295135 816787.3125 270.278839 8861110.0 279.278015 992713.0 280.263519 321021.6875 291.621155 132559.375 297.289703 9169422.0 298.202789 707553.5 298.273651 101454416.0 298.34375 599305.125 315.223297 772219.8125 315.238861 431063.875 315.300232 107128088.0 315.361176 629885.875 315.376343 743681.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352116 PEPMASS=315.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-12-15-20-16-13-11-14-17(19)18(21)22/h17,20H,2-16,19H2,1H3,(H,21,22) INCHIAUX=VGVLIYSZXQINGC-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352116 SCANS=9089 52.460011 18886.238281 56.050331 21267.640625 56.826229 19326.488281 57.070782 138458.390625 70.065781 44337.117188 70.745468 20731.232422 71.086243 209806.1875 74.060783 25268.587891 84.04126 25077.287109 84.045013 1077317.25 84.081383 3716937.75 85.029099 88411.273438 85.06501 22550.476562 85.101784 66800.945312 85.691978 22440.621094 86.060371 22976.869141 86.096687 36996.324219 92.552597 77997.046875 95.049713 30637.191406 98.060478 1127752.375 98.096916 107603.585938 102.055527 203485.140625 112.076042 136148.5625 113.060112 25681.017578 117.043053 22541.259766 117.112999 21892.677734 118.435463 20906.113281 130.049911 7791309.0 130.070511 32083.964844 130.086273 1984028.5 131.078369 21321.162109 139.788803 23627.125 173.662338 26759.021484 181.98143 25256.414062 186.221527 508662.71875 208.859222 24684.898438 224.236862 166907.09375 241.932236 27473.927734 252.231659 3332746.25 252.26799 4668214.5 254.282898 51138.859375 256.225494 141678.34375 269.258575 1634570.75 269.289398 39269.328125 270.243286 56263.101562 270.278625 211365.953125 279.278229 83886.171875 297.289764 750954.125 298.236847 6693956.5 298.273254 8657155.0 298.342712 84641.15625 315.186859 60605.066406 315.263092 9343031.0 315.299805 6332039.5 315.3396 113842.101562 315.376587 35982.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016352117 PEPMASS=315.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-12-15-20-16-13-11-14-17(19)18(21)22/h17,20H,2-16,19H2,1H3,(H,21,22) INCHIAUX=VGVLIYSZXQINGC-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352117 SCANS=9090 56.05043 272791.84375 57.070759 584323.1875 60.478741 95153.117188 67.055031 317346.15625 71.086349 617172.5625 74.043694 120089.351562 74.567078 221921.984375 78.823799 255443.359375 84.070999 459324.9375 84.081398 59469040.0 85.065483 617363.4375 85.101738 375751.0625 86.097023 1050140.375 92.550484 352007.21875 92.555977 119694.96875 94.065933 213221.828125 95.049637 355204.8125 96.081161 172713.6875 98.096817 1046047.25 100.268372 123326.164062 102.09182 350928.625 112.07592 2029557.5 113.060364 313558.9375 113.388474 129027.203125 130.050156 349146.9375 130.066391 297227.375 130.086304 43270900.0 186.221558 7017740.5 252.268234 58463676.0 254.283844 940416.8125 269.295135 816787.3125 270.278839 8861110.0 279.278015 992713.0 280.263519 321021.6875 291.621155 132559.375 297.289703 9169422.0 298.202789 707553.5 298.273651 101454416.0 298.34375 599305.125 315.223297 772219.8125 315.238861 431063.875 315.300232 107128088.0 315.361176 629885.875 315.376343 743681.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352118 PEPMASS=318.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C17H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-14-18-16(17(19)20)13-15-21-2/h16,18H,3-15H2,1-2H3,(H,19,20)/t16-/m0/s1 INCHIAUX=BUTMIMGUVFPEFI-INIZCTEOSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352118 SCANS=9091 56.05035 63094.84375 56.342709 9699.598633 57.07082 57184.746094 57.287819 11853.854492 61.011501 68094.414062 64.555359 14445.961914 66.706909 9836.154297 70.065872 60503.28125 71.086372 76923.664062 73.011383 79696.914062 79.560127 25690.587891 80.136848 10766.308594 81.775307 11254.176758 85.028992 19180.148438 85.101791 42813.460938 87.026901 129624.71875 88.039757 14136.007812 90.033211 8342.128906 90.03772 275462.5 91.042229 12024.045898 91.526207 11234.788086 92.550217 70247.640625 100.021988 38105.371094 102.055443 42646.691406 104.046303 17203.255859 104.05323 297779.71875 104.060043 7185.172363 105.00103 19186.642578 105.037323 29070.152344 114.037743 19394.083984 118.032539 56785.425781 118.068153 13760.060547 132.047821 46762.699219 133.031769 2543771.5 150.057938 97459.273438 153.236115 12071.944336 186.221313 109777.398438 190.321671 11430.923828 210.223038 18684.861328 212.237564 37767.554688 224.237015 2224581.25 256.225525 14959.101562 258.168182 50535.84375 258.224792 6911980.5 268.209045 324976.75 270.242523 409546.5 272.240265 2265168.75 281.478271 13991.695312 284.25827 45320.128906 286.220093 78031.757812 300.233673 30963.804688 318.146851 24809.345703 318.168304 90553.78125 318.183624 62219.820312 318.245789 12098220.0 318.307404 73601.007812 318.322815 72332.96875 318.345734 30212.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016352119 PEPMASS=318.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C17H35NO2S/c1-3-4-5-6-7-8-9-10-11-12-14-18-16(17(19)20)13-15-21-2/h16,18H,3-15H2,1-2H3,(H,19,20)/t16-/m0/s1 INCHIAUX=BUTMIMGUVFPEFI-INIZCTEOSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352119 SCANS=9092 50.834068 362837.0625 53.039211 335888.28125 56.050411 2282306.75 56.05859 540483.0625 57.03447 387848.3125 57.070728 2856470.5 60.027279 350950.0625 61.011471 7925136.0 61.014389 700372.0625 68.059082 662682.9375 69.961884 415423.5625 70.065933 5553426.5 71.086342 2613522.25 73.011574 528545.75 74.02433 450204.125 74.060738 788145.5 74.990997 483453.5625 75.02713 923634.75 77.005814 689547.3125 79.56012 997773.5625 85.028816 2922028.25 85.101929 1125507.75 87.026833 16399616.0 88.039948 1264255.375 89.042427 658666.125 92.551819 1603247.625 102.055397 3654600.75 104.053207 10174623.0 104.059807 793160.75 105.000877 2387071.75 105.037193 4690015.0 117.698196 400745.6875 118.068626 1515315.0 133.011047 2239518.25 133.031754 312552064.0 133.048462 1649507.5 133.052612 2075303.375 150.058212 5345584.0 186.221466 3133964.5 198.221756 1628635.875 210.221741 1319911.75 224.191635 1763006.875 224.236984 223778560.0 224.282867 1655629.125 242.211258 1555048.25 244.738358 487884.5 270.242432 48582408.0 272.178589 1838295.875 272.240204 283919520.0 272.30191 1629283.5 272.318237 687783.25 318.168304 3694531.5 318.183838 3078440.25 318.245697 505776192.0 318.307037 2366620.0 318.32312 3576340.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352120 PEPMASS=301.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dodecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(17(20)21)13-12-14-18/h16,19H,2-15,18H2,1H3,(H,20,21) INCHIAUX=DMXYINLYCGFCFN-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352120 SCANS=9093 57.07111 218013.109375 59.965851 136278.8125 70.06588 21190992.0 70.724503 160132.890625 71.063713 155025.515625 71.086304 621640.0625 84.08152 921428.9375 85.101837 566587.3125 88.039742 428783.28125 92.547707 286398.21875 92.553978 985453.9375 112.625664 151423.375 113.625542 138060.296875 115.086807 167279.75 116.054024 357038.84375 116.070808 42493968.0 168.902557 176574.9375 186.221451 13619702.0 238.252563 36554068.0 242.212082 785661.4375 255.242157 355967.59375 255.286285 538776.9375 256.263428 547394.8125 265.263794 448174.34375 275.174133 164766.21875 283.273956 23216244.0 284.191864 645157.75 284.257935 75656032.0 284.322662 476510.3125 301.284424 46528932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352121 PEPMASS=323.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-15-19-16(17(20)21)13-12-14-18/h16,19H,2-15,18H2,1H3,(H,20,21) INCHIAUX=DMXYINLYCGFCFN-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352121 SCANS=9094 51.4706 1961.791748 58.17524 1601.838257 61.917671 2026.381104 69.394897 1830.490112 80.815521 2476.030029 83.060867 6144.033691 92.553352 4813.171387 95.060463 4330.23584 109.93528 2422.165283 124.087311 2463.712158 126.498253 2335.02832 126.965271 2345.147217 138.016724 13590.060547 138.052444 335345.40625 220.203201 8955.642578 229.175385 2280.590576 247.166885 2630.644775 260.236176 2626.842773 264.19281 20522.037109 267.68927 2085.952393 277.245026 7810.890137 278.260071 59141.667969 280.273895 3588.869873 305.220856 2490.064941 305.255707 58681.832031 306.187927 3707.773438 306.239899 218365.78125 306.276154 4803.749023 323.235321 33624.632812 323.266632 860433.4375 324.263672 30625.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016352122 PEPMASS=301.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dodecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16(18)17(20)21/h16,19H,2-15,18H2,1H3,(H,20,21) INCHIAUX=DWCCZXDJKFCTKJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352122 SCANS=9095 57.07111 218013.109375 59.965851 136278.8125 70.06588 21190992.0 70.724503 160132.890625 71.063713 155025.515625 71.086304 621640.0625 84.08152 921428.9375 85.101837 566587.3125 88.039742 428783.28125 92.547707 286398.21875 92.553978 985453.9375 112.625664 151423.375 113.625542 138060.296875 115.086807 167279.75 116.054024 357038.84375 116.070808 42493968.0 168.902557 176574.9375 186.221451 13619702.0 238.252563 36554068.0 242.212082 785661.4375 255.242157 355967.59375 255.286285 538776.9375 256.263428 547394.8125 265.263794 448174.34375 275.174133 164766.21875 283.273956 23216244.0 284.191864 645157.75 284.257935 75656032.0 284.322662 476510.3125 301.284424 46528932.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352123 PEPMASS=323.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Dodecanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-13-16(18)17(20)21/h16,19H,2-15,18H2,1H3,(H,20,21) INCHIAUX=DWCCZXDJKFCTKJ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352123 SCANS=9096 51.4706 1961.791748 58.17524 1601.838257 61.917671 2026.381104 69.394897 1830.490112 80.815521 2476.030029 83.060867 6144.033691 92.553352 4813.171387 95.060463 4330.23584 109.93528 2422.165283 124.087311 2463.712158 126.498253 2335.02832 126.965271 2345.147217 138.016724 13590.060547 138.052444 335345.40625 220.203201 8955.642578 229.175385 2280.590576 247.166885 2630.644775 260.236176 2626.842773 264.19281 20522.037109 267.68927 2085.952393 277.245026 7810.890137 278.260071 59141.667969 280.273895 3588.869873 305.220856 2490.064941 305.255707 58681.832031 306.187927 3707.773438 306.239899 218365.78125 306.276154 4803.749023 323.235321 33624.632812 323.266632 860433.4375 324.263672 30625.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016352124 PEPMASS=334.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21(23)24)18-19-15-12-11-13-16-19/h11-13,15-16,20,22H,2-10,14,17-18H2,1H3,(H,23,24) INCHIAUX=YWVSHQXHTMXWMR-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352124 SCANS=9097 57.070541 90666.882812 57.07291 26359.183594 70.638138 23286.003906 71.086243 165870.53125 71.49173 25995.523438 72.065308 41970.554688 74.864021 23352.517578 83.566521 38952.679688 85.101227 83856.898438 88.039864 175116.4375 92.554222 67049.273438 103.054558 244577.96875 105.070129 227702.21875 107.04966 134705.265625 120.080978 2790531.0 131.049179 408444.15625 132.083847 39213.703125 134.09642 994598.375 149.02652 43107.191406 149.059586 164173.203125 162.090866 72300.890625 166.085983 363263.4375 186.221161 138382.953125 198.221527 62702.960938 224.236435 97058.546875 242.211227 329738.75 270.241974 160540.0 278.258453 120863.445312 288.200714 138108.6875 288.268158 18116380.0 288.334137 105743.382812 309.538025 31456.794922 316.263062 87144.484375 334.190063 126117.023438 334.273682 18346238.0 356.489441 34263.582031 358.315186 28556.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352125 PEPMASS=334.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-14-17-22-20(21(23)24)18-19-15-12-11-13-16-19/h11-13,15-16,20,22H,2-10,14,17-18H2,1H3,(H,23,24) INCHIAUX=YWVSHQXHTMXWMR-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352125 SCANS=9098 52.194809 17939.583984 53.305481 19474.765625 57.068539 32967.359375 57.0709 332141.5625 71.086327 336697.90625 72.065689 89479.140625 72.069237 26808.744141 76.325768 25822.476562 77.49633 25808.701172 77.499939 20994.675781 79.055222 26293.939453 83.566681 74496.539062 85.101646 234612.25 88.039886 257604.0 91.054932 29939.71875 92.552658 108329.726562 93.070518 49666.667969 103.047813 28531.849609 103.054619 620257.75 105.063232 28462.246094 105.070213 574451.4375 107.049454 393396.4375 109.487457 20348.375 117.070099 36245.304688 120.063057 44998.183594 120.08094 7140043.0 121.06469 30390.107422 122.864754 20108.876953 131.049133 1231785.0 133.065063 39383.734375 134.096375 2631560.5 139.130676 21183.785156 149.059616 383632.53125 162.091202 160000.890625 166.075317 23527.736328 166.086075 902154.5625 186.221573 400469.75 196.206696 27565.150391 198.221542 93126.132812 242.210785 331824.15625 250.253036 28103.732422 251.164291 24462.779297 270.242432 33777.007812 288.16275 52805.007812 288.200928 264629.78125 288.216156 194659.1875 288.268158 43133812.0 288.321106 250990.46875 288.335022 299361.84375 288.354492 111654.148438 288.391815 42041.226562 316.263641 226460.671875 334.190094 211568.53125 334.20697 188963.28125 334.27359 36618620.0 334.337891 196353.046875 334.357147 266014.8125 334.381256 96719.96875 334.42868 38061.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016352126 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16(18)17(19)20/h16H,2-15H2,1H3,(H,19,20) INCHIAUX=HQDYAJYJSMEVMM-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352126 SCANS=9099 52.851471 354581.6875 56.425671 295444.75 57.070961 771663.5 59.56234 788072.1875 63.224689 347022.875 70.062103 460483.125 70.065872 7080944.5 71.063057 1324390.125 71.086197 1159802.25 84.076279 410543.9375 84.08139 7530248.5 85.10157 609542.3125 92.548576 1255718.75 92.555183 771698.6875 116.070801 4626956.5 161.158356 360696.53125 161.466232 370889.34375 190.707108 415448.875 235.413681 360310.5 238.202835 2024467.5 238.212448 1554014.875 238.252609 286657440.0 238.292511 1463469.875 238.302719 2076967.5 240.025665 438919.28125 281.944885 633572.5 281.972351 428253.4375 284.192108 3902316.25 284.207153 2669257.5 284.257965 579506752.0 284.309814 3736927.0 284.322937 4070311.5 284.342896 1474493.875 284.359131 625834.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352127 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16(18)17(19)20/h16H,2-15H2,1H3,(H,19,20) INCHIAUX=HQDYAJYJSMEVMM-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352127 SCANS=9100 57.06868 798266.8125 57.071091 2066285.125 59.562351 1461855.25 66.219101 585208.1875 70.062622 789215.8125 70.065903 19473466.0 71.062927 2935526.0 71.066704 1301523.625 71.086403 1736322.25 82.483177 612142.8125 84.076286 718558.875 84.081337 14917138.0 85.101601 1333138.125 85.955292 825105.5625 90.931358 651627.625 92.54995 3766066.5 93.753967 805189.0 116.070801 11127517.0 133.867889 693138.3125 159.875702 746797.5625 238.148621 708683.375 238.156342 575678.5625 238.188065 1675662.625 238.202957 4654534.0 238.21254 4207767.5 238.252609 713648960.0 238.291901 3126896.25 238.303116 5778386.0 281.968323 751710.3125 284.17334 3586748.25 284.192352 8919616.0 284.206757 5028778.0 284.257996 1463906048.0 284.309937 9429648.0 284.323364 10891433.0 284.341492 3335714.25 286.575623 978078.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016352128 PEPMASS=306.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C17H33NO2/c1-2-3-4-5-6-7-8-9-10-11-14-18-15-12-13-16(18)17(19)20/h16H,2-15H2,1H3,(H,19,20) INCHIAUX=HQDYAJYJSMEVMM-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352128 SCANS=9101 51.61652 2303.928955 58.295712 2102.190674 62.902561 2213.063965 68.590073 2573.263184 76.558578 5189.471191 90.500092 2135.174805 92.549927 13790.317383 100.414337 2809.268799 101.044998 2220.588135 121.064957 4564.631836 123.290939 2748.206299 176.07341 2840.519531 238.252457 55761.25 238.275299 4490.430664 260.234833 43424.261719 278.24527 97306.179688 287.176147 2554.624756 303.974243 2524.530029 304.223846 2582.998291 306.145844 6935.408203 306.167023 22272.373047 306.181488 19677.591797 306.239868 3141147.5 306.298492 14905.116211 306.312958 23340.099609 306.33374 8086.994141 END IONS BEGIN IONS TITLE=CCMSLIB00016352129 PEPMASS=274.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(13-17)15(18)19/h14,16-17H,2-13H2,1H3,(H,18,19) INCHIAUX=CQQCQJUPBOCRRH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:934 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352129 SCANS=9102 55.055302 29715.0625 56.050159 165467.25 56.863312 28191.912109 57.068119 42774.675781 57.070789 518514.40625 58.772629 29561.091797 60.042461 59086.445312 60.045269 923786.25 68.558357 51663.855469 69.449577 40108.652344 70.065857 298046.625 71.08252 51594.152344 71.086288 633651.625 74.060799 609988.4375 83.923431 36590.335938 84.044891 41620.273438 85.101807 358073.34375 88.039917 813850.4375 92.553497 122737.4375 102.05526 139985.546875 106.050232 1241906.625 113.429443 39368.820312 210.221542 686421.0625 228.185532 102369.976562 228.232071 14976615.0 238.215744 50758.527344 244.227264 45616.355469 256.226837 4862032.5 274.174561 189612.75 274.237366 30545638.0 274.299927 206290.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016352130 PEPMASS=274.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C15H31NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-14(13-17)15(18)19/h14,16-17H,2-13H2,1H3,(H,18,19) INCHIAUX=CQQCQJUPBOCRRH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352130 SCANS=9103 50.73563 16524.052734 56.05032 83361.757812 57.070721 224649.421875 58.139751 13570.366211 60.04525 333666.03125 66.564133 15338.608398 68.55806 23340.277344 69.678108 15863.021484 70.062622 14372.830078 70.065872 152457.390625 71.083076 17513.013672 71.086304 223473.0625 74.060738 248615.671875 75.034248 15479.186523 77.44706 15961.010742 79.659607 16789.925781 85.101662 157496.171875 88.039833 325286.40625 92.550468 60678.460938 94.356537 19285.568359 96.941978 15677.179688 102.055313 48506.171875 106.05014 601327.625 111.073013 19254.363281 113.096748 16023.40332 184.206131 25901.900391 210.221512 211207.640625 228.231979 5974244.0 256.226685 2127741.5 274.175507 80315.171875 274.237244 14311843.0 274.300415 100677.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016352131 PEPMASS=288.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C16H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(14(2)18)16(19)20/h14-15,17-18H,3-13H2,1-2H3,(H,19,20) INCHIAUX=NSSHFPBLYZMUSZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352131 SCANS=9104 56.0504 521091.1875 57.070801 948642.9375 70.066139 160533.078125 71.086304 1272509.25 72.062393 86893.539062 72.081947 217513.25 74.060799 2034701.25 84.045273 74439.320312 84.082001 69660.320312 85.101784 728018.3125 88.076591 204177.53125 90.869003 78459.007812 92.550652 258958.953125 97.101967 79771.820312 97.744553 56694.933594 98.060997 208641.578125 100.039932 77667.632812 102.055351 2479443.25 112.112953 78879.375 116.070793 1490316.5 120.065681 940171.0 120.072853 77720.75 126.128159 83159.546875 161.197769 65084.898438 184.206924 137721.203125 196.206772 127769.914062 224.214142 142969.359375 224.237045 4301378.0 226.252213 334910.3125 228.231155 100544.664062 240.268524 736298.625 241.27095 339065.3125 242.195847 168587.359375 242.229263 402847.28125 242.247849 20578246.0 242.274292 2587110.5 242.298767 83504.070312 244.226944 1242760.875 252.231918 2038105.625 252.256805 140197.78125 259.227081 109839.46875 260.21936 1808553.0 270.242889 17909258.0 288.185791 353694.6875 288.252838 51396468.0 288.277557 2497528.75 288.320892 319225.5625 288.338593 132082.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016352132 PEPMASS=288.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C16H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(14(2)18)16(19)20/h14-15,17-18H,3-13H2,1-2H3,(H,19,20) INCHIAUX=NSSHFPBLYZMUSZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352132 SCANS=9105 53.503792 184975.921875 56.047951 240392.390625 56.05035 3151053.0 57.070789 7240210.0 58.065689 473834.15625 60.560829 304325.9375 67.559402 257051.21875 69.070541 504470.3125 70.065903 1268775.5 71.066673 249329.1875 71.082603 361589.90625 71.086281 6208928.5 72.06192 539930.6875 72.081337 895569.8125 74.056671 552507.875 74.060768 12466529.0 83.086258 526994.125 84.045067 294504.84375 84.081139 744779.5625 85.101753 4761181.0 88.07618 1655551.5 92.552383 1029780.0 98.060661 1512273.75 99.117233 386096.4375 102.055367 13764316.0 102.062286 489647.5 112.112511 365403.0 113.133179 202082.015625 116.070824 8945839.0 118.739403 222687.40625 120.057297 318070.96875 120.065697 5447056.0 126.127113 300269.59375 148.704834 261231.640625 174.595642 263747.5625 184.20546 493630.75 196.205261 388023.90625 198.222137 364306.34375 214.216354 661571.5625 224.237076 24709096.0 226.252319 1692567.625 228.231201 715439.5625 242.195786 792876.1875 242.247498 124492952.0 242.298233 887403.375 244.2267 8493944.0 244.251892 403223.28125 249.865021 318165.5 252.204895 452238.40625 252.231888 13054732.0 270.182526 605844.1875 270.242462 104538216.0 270.288696 457636.6875 270.303406 839178.125 288.18573 1831767.125 288.199402 1177420.0 288.25293 266484880.0 288.306 1740521.875 288.319641 2111056.5 288.338287 559616.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352133 PEPMASS=310.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C16H33NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-15(14(2)18)16(19)20/h14-15,17-18H,3-13H2,1-2H3,(H,19,20) INCHIAUX=NSSHFPBLYZMUSZ-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352133 SCANS=9106 51.751431 1809.224243 52.215832 1850.462891 62.83226 1697.608032 67.742813 1920.709106 69.459091 1867.06897 72.410316 2021.65271 80.51564 2150.33252 83.060738 4264.751953 92.549294 8890.129883 92.555511 3422.561035 94.164253 2240.322754 95.060303 3152.059326 97.039833 2892.434326 111.055397 2744.019043 125.03492 2225.902588 154.367233 2474.676514 166.136505 2303.96167 168.691391 1998.929321 186.220764 4205.164551 220.202454 4281.697754 238.21431 12438.75 248.198288 110247.765625 264.243347 57650.386719 266.181641 3845.253662 266.207428 80795.367188 266.243652 24334.339844 277.24881 4157.018066 284.180786 2203.094727 291.130035 2343.290527 292.223938 46397.695312 310.233765 350207.21875 310.345215 9128.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016352134 PEPMASS=373.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H36N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-24-22(23(26)27)17-19-18-25-21-15-12-11-14-20(19)21/h11-12,14-15,18,22,24-25H,2-10,13,16-17H2,1H3,(H,26,27) INCHIAUX=CBLOWQITVSLGAK-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352134 SCANS=9107 57.070641 258957.375 59.193111 64768.195312 60.045238 623383.4375 65.728371 67528.796875 71.086197 330681.21875 74.024483 136967.5 85.101677 290307.34375 88.039864 7375146.5 88.044327 90617.25 105.070488 98943.773438 115.054741 128976.0 117.057198 370664.46875 117.069527 79142.8125 118.065269 1008367.625 130.065674 221691.125 130.734604 74473.960938 131.072403 80746.34375 132.054321 130386.796875 132.060272 391729.21875 132.080765 57334220.0 132.097015 278785.75 132.101471 380978.21875 142.065186 176791.96875 143.072556 132493.609375 144.044418 157557.421875 144.080704 3403241.75 146.059937 16792604.0 148.413239 71795.953125 160.075119 198548.421875 170.059937 877394.375 186.221603 1321865.875 188.03537 307268.15625 188.043777 253793.734375 188.070419 45396356.0 188.105331 269456.625 188.115265 113650.539062 196.206909 102155.429688 242.211075 15741511.0 244.2267 109641.835938 327.2789 1875202.25 361.514099 86379.617188 373.284424 22835222.0 373.38031 124887.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016352135 PEPMASS=373.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H36N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-24-22(23(26)27)17-19-18-25-21-15-12-11-14-20(19)21/h11-12,14-15,18,22,24-25H,2-10,13,16-17H2,1H3,(H,26,27) INCHIAUX=CBLOWQITVSLGAK-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352135 SCANS=9108 51.469349 219532.609375 52.410431 211175.65625 56.639149 226030.375 57.070801 617898.875 59.45137 212752.375 60.045189 779823.3125 60.370579 207487.34375 63.161789 218886.890625 66.33786 243408.875 70.727173 238214.65625 71.086197 422872.40625 73.001259 241083.578125 79.864647 296185.375 84.846184 231623.84375 85.101799 370459.4375 88.039879 14053259.0 88.044357 166053.78125 92.553452 1444455.375 97.101196 308272.6875 115.054573 464927.25 117.057533 649673.0 118.065422 1911048.625 130.065765 553912.9375 132.08078 106618216.0 132.101593 853138.625 142.065063 384632.28125 144.080719 6203373.0 146.059937 33994604.0 156.809662 269898.0 160.07576 601621.6875 170.059616 1984495.0 185.53154 347416.125 186.221466 2777906.75 188.070465 85213568.0 188.105515 638186.0625 196.206375 361265.90625 208.081879 314019.6875 210.356445 283752.5625 232.507523 320364.21875 242.211044 29686468.0 327.278748 3867457.25 373.284454 52950376.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352136 PEPMASS=373.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H36N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-24-22(23(26)27)17-19-18-25-21-15-12-11-14-20(19)21/h11-12,14-15,18,22,24-25H,2-10,13,16-17H2,1H3,(H,26,27) INCHIAUX=CBLOWQITVSLGAK-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:4834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352136 SCANS=9109 50.61858 2216.572998 64.032341 2057.871582 76.814049 2009.106567 82.548828 2234.043457 88.039993 18570.009766 109.334587 2295.186768 118.065338 2624.731934 132.070618 4971.854492 132.080795 143755.59375 139.092285 2237.269531 144.080856 7545.534668 146.059982 38066.296875 156.004593 1972.924561 156.740677 2210.623047 170.060715 2798.46875 188.070511 114367.125 215.166107 4489.662598 242.211304 42268.914062 327.27951 6724.900879 373.284729 61356.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016352137 PEPMASS=395.265 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Dodecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C23H36N2O2/c1-2-3-4-5-6-7-8-9-10-13-16-24-22(23(26)27)17-19-18-25-21-15-12-11-14-20(19)21/h11-12,14-15,18,22,24-25H,2-10,13,16-17H2,1H3,(H,26,27) INCHIAUX=CBLOWQITVSLGAK-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352137 SCANS=9110 55.381672 2297.211914 55.46294 2178.508545 55.810638 1798.501831 57.738571 2563.384033 63.287399 2298.436768 70.282127 1948.845947 92.552094 23373.150391 92.556908 2872.548584 94.284119 2298.438965 128.952362 3375.158691 130.7229 2437.18042 136.589554 2360.201416 139.342728 2580.302246 163.346039 2293.550537 168.456818 2201.32251 182.057404 34694.121094 210.052826 19338.765625 220.181503 3911.381836 220.203461 69593.773438 238.213852 22073.699219 264.171021 2127.315918 264.193054 167424.53125 305.219879 3089.55957 349.248596 2940.22876 354.407166 9077.700195 377.25412 3581.481689 395.191681 3679.185791 395.266449 261119.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016352138 PEPMASS=350.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-20(21(24)25)17-18-12-14-19(23)15-13-18/h12-15,20,22-23H,2-11,16-17H2,1H3,(H,24,25) INCHIAUX=RYETWOIBJTWYOC-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352138 SCANS=9111 50.363281 33048.382812 57.070839 248448.921875 61.65554 40897.902344 65.260773 36173.972656 66.66497 41860.890625 71.083199 35801.496094 71.086403 314911.53125 76.064491 48901.453125 85.101784 212585.40625 87.565483 63087.726562 88.03994 61117.429688 91.054787 165569.671875 92.547653 43755.941406 92.552979 166490.34375 95.049477 225104.859375 101.039619 37874.410156 103.054512 50255.722656 119.040771 102748.382812 119.04937 2429481.25 119.056328 35874.941406 121.056503 70309.382812 121.06498 1076877.125 123.044167 4718614.0 123.805588 36720.921875 136.075607 2204336.25 137.059464 152335.078125 147.043961 4121615.25 147.068893 57669.148438 150.091263 949594.375 165.054565 7730675.0 178.086151 103425.320312 182.081039 259968.546875 186.221542 5605102.5 198.221313 145466.109375 227.248184 54562.867188 242.211182 87217.8125 304.190521 196828.515625 304.207214 89725.257812 304.263062 26089122.0 304.335022 210792.296875 332.257843 270152.34375 341.546997 42324.058594 350.153748 90171.03125 350.179443 246290.046875 350.196686 173931.984375 350.268524 34742772.0 350.339722 221139.09375 350.35733 249826.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352139 PEPMASS=350.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-20(21(24)25)17-18-12-14-19(23)15-13-18/h12-15,20,22-23H,2-11,16-17H2,1H3,(H,24,25) INCHIAUX=RYETWOIBJTWYOC-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352139 SCANS=9112 53.86322 266793.0625 57.070869 1316275.25 61.469009 204692.75 68.918694 239030.109375 71.086227 1445258.375 76.064484 290131.5 85.101768 1265586.75 87.565552 383749.125 88.039848 323876.5 91.05468 1332698.625 92.552933 592891.9375 95.044006 247194.703125 95.0494 1399513.75 103.054459 640260.5 118.098778 348235.71875 119.040718 586777.25 119.049294 13529697.0 121.064934 5941077.5 123.034981 499249.875 123.044159 27814160.0 136.075577 13938416.0 136.086105 562652.875 137.059189 527087.875 146.938004 267390.8125 147.0439 24095094.0 150.091309 5635725.0 154.948776 281547.75 165.054489 42740328.0 178.087265 335406.4375 181.759689 251260.25 182.081085 1358473.75 186.221481 30208784.0 198.221619 789035.125 227.220871 287380.65625 252.95079 261343.890625 304.263 149695792.0 304.335175 1026778.8125 332.257629 859893.5625 350.17984 1355381.125 350.197235 1330531.125 350.268402 202169312.0 350.340179 1097155.875 350.357544 1482718.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352140 PEPMASS=350.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-20(21(24)25)17-18-12-14-19(23)15-13-18/h12-15,20,22-23H,2-11,16-17H2,1H3,(H,24,25) INCHIAUX=RYETWOIBJTWYOC-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:4929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352140 SCANS=9113 57.07056 3351.75415 57.717789 2041.48938 71.086304 2133.851318 77.528954 2130.406006 89.060303 12345.053711 92.549782 6592.598633 92.731339 2306.51416 95.049553 2558.241455 97.065277 2495.14624 115.075371 2592.557617 119.049057 20464.544922 121.064774 7108.993164 123.043968 42084.136719 133.085312 4154.876465 136.07579 17763.166016 147.043823 38120.792969 150.0914 8048.762207 151.084656 3716.927979 151.096268 32378.023438 165.054428 74640.5 165.06813 4434.522461 178.086685 2219.274658 186.221497 51349.675781 268.062927 2436.109131 304.26297 251308.46875 348.215118 2871.462646 350.26828 377465.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016352141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-16-22-20(21(24)25)17-18-12-14-19(23)15-13-18/h12-15,20,22-23H,2-11,16-17H2,1H3,(H,24,25) INCHIAUX=RYETWOIBJTWYOC-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352141 SCANS=9114 51.03706 1723.250122 55.191151 1948.400391 56.14547 1724.644409 59.258911 1822.128296 64.584343 2185.592773 80.099953 2066.31665 92.550034 3848.28125 105.720848 2424.240234 123.53434 2225.702637 130.064285 3622.140381 132.081085 2614.981934 137.019089 2352.14624 144.08078 4790.280273 145.083466 4374.783691 152.870514 2329.481689 168.080551 9135.696289 169.084259 6996.723633 175.09787 11465.793945 188.07019 5370.585938 202.160141 2600.678711 212.234146 2331.779785 214.161682 10634.146484 295.224213 10421.089844 299.255463 11045.572266 309.240417 12175.501953 332.841644 3131.825195 355.245697 76993.617188 355.282867 1543.244995 372.249329 206702.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016352142 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(15(2)3)17(19)20/h15-16,18H,4-14H2,1-3H3,(H,19,20) INCHIAUX=GWFLKPJINZSTEH-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch1_P1_C9.mzML:scan:970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352142 SCANS=9115 52.070202 8699.179688 55.055141 18162.490234 57.070839 73132.15625 57.086781 8831.049805 58.28056 9639.045898 58.449631 9153.114258 60.065941 32284.529297 62.776821 11745.282227 70.066483 22807.666016 71.086273 77516.84375 71.567207 23362.039062 72.081497 391614.46875 72.085091 10559.52832 75.719803 11045.545898 77.154343 10598.018555 85.101562 52204.0 86.096947 219652.609375 90.037613 12849.975586 92.551964 49014.453125 104.053162 10426.735352 114.091293 16200.94043 118.08654 116770.6875 184.205383 13099.146484 186.221939 14660.845703 196.205536 14645.209961 197.655212 10298.083984 212.234467 12589.195312 224.237717 18351.601562 238.252167 25144.091797 240.202621 29387.728516 240.217392 100204.570312 240.227585 69299.296875 240.268219 14305438.0 240.308762 90277.320312 240.318832 101577.921875 240.333191 32929.386719 240.347412 20122.271484 245.228989 37660.800781 258.224609 434880.0 268.262299 17471.638672 286.220764 165173.09375 286.27356 11297203.0 286.339661 68785.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016352143 PEPMASS=239.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H18N2O6/c1-4(13)9-10-5(2-11)7(15)8(16)6(14)3-12/h5-8,10-12,14-16H,2-3H2,1H3,(H,9,13)/t5?,6-,7-,8-/m1/s1 INCHIAUX=HWOUHGWPEILJSK-UIYHXYAWSA-N PUBMED=fructose_Amine_batch4_P4_D12.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352143 SCANS=9116 51.46838 2052.104004 55.018909 2163.748779 55.055119 2743.181396 57.034401 5330.296875 57.04557 15418.574219 59.942871 2209.374268 60.045238 28430.908203 61.02927 4096.081055 62.107399 1808.101685 65.841141 1872.155029 67.055054 2268.777588 68.050179 3785.375244 69.034218 31725.158203 69.04557 3581.98877 70.065849 2784.584717 71.049957 5297.020996 72.045067 4362.709473 74.584869 2226.749268 74.786034 2105.915039 75.055969 92955.648438 75.059311 1565.492432 80.050232 4285.083984 80.249519 2216.455811 81.034073 10514.878906 83.049759 24523.693359 83.060982 5345.018066 84.044899 7516.013184 85.028862 21526.900391 87.04464 4821.534668 87.055817 50105.128906 92.547981 2053.550537 92.553123 6810.353516 95.049561 3911.374756 95.060829 3692.381348 96.044853 37988.445312 97.029167 3329.34375 98.060448 13062.235352 99.04493 15403.987305 99.055611 53629.472656 101.071274 6326.521484 103.039398 4730.961914 107.049721 2095.443359 107.060738 2418.964844 108.044563 7226.697754 111.044373 38221.847656 113.059921 6082.38623 113.071404 13164.077148 114.055229 8773.102539 117.054741 9276.270508 117.066002 97804.671875 117.074463 4843.843262 125.071007 46813.132812 126.055008 28972.125 129.054626 89079.8125 129.065628 18758.408203 131.070496 2727.869629 137.070511 15479.816406 141.06517 2472.182373 143.081375 26865.376953 144.065582 16489.1875 147.065094 6993.749023 147.076401 11406.995117 149.070984 4902.355957 155.081406 5973.75 161.091873 109240.335938 162.094574 3527.327393 167.081512 17510.322266 179.069397 2880.688721 179.102386 350647.46875 185.092087 25061.464844 197.113007 46245.226562 200.211548 2075.226562 203.082764 4488.546875 203.102356 147298.046875 221.112885 387603.875 239.12323 545336.3125 257.596619 2417.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016352144 PEPMASS=274.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_fructose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCC(Nc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H19NO6/c14-5-9(11(18)12(19)10(17)6-15)13-7-1-3-8(16)4-2-7/h1-4,9-19H,5-6H2/t9?,10-,11-,12-/m1/s1 INCHIAUX=RUZUKQHTSZPYMG-OMQAKBTRSA-N PUBMED=fructose_Amine_batch4_P4_D12.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352144 SCANS=9117 51.035721 20215.585938 52.4212 17151.570312 55.055019 41346.160156 57.034359 99352.921875 57.998131 23951.369141 61.026531 24143.185547 61.029282 68496.5 65.039482 23185.917969 69.034218 318214.15625 71.982803 154955.1875 73.029129 65552.335938 76.543419 20787.255859 80.560806 21714.314453 81.033981 82338.476562 83.049667 260689.328125 85.029007 321152.1875 87.044762 63656.898438 91.039627 36571.078125 92.050011 29677.203125 92.549248 44669.507812 93.586563 25052.255859 95.049522 57591.507812 99.044502 180555.15625 101.060089 25742.558594 103.039391 150851.546875 106.06546 282718.46875 108.044579 88514.125 109.052383 254548.6875 109.058403 26135.146484 110.060318 2704606.75 111.044212 293966.96875 117.054878 33564.304688 120.044548 137095.890625 122.060127 3951370.0 128.708328 27328.890625 129.054672 366660.6875 130.064987 36727.847656 131.049011 50306.902344 134.059967 899827.0 136.075577 1164189.0 140.092133 27438.408203 146.06012 283197.0 147.065063 91452.476562 148.066422 16030.995117 148.0755 800886.625 148.087402 26975.265625 150.054611 44716.535156 152.07045 2504977.75 160.075439 413976.96875 162.090759 33490.226562 164.070496 265657.03125 166.08606 133856.359375 172.075836 111016.34375 174.091415 160185.921875 176.070557 107786.289062 178.086304 99828.085938 182.081329 148802.625 184.075516 40322.265625 190.085693 113672.976562 194.081619 71878.734375 202.086273 265580.4375 204.725464 24022.148438 208.096817 73679.476562 212.686691 22214.451172 220.096313 280529.28125 224.813354 22076.957031 238.082062 38869.367188 238.107056 2071763.625 256.117493 8124805.5 274.127869 10310290.0 274.190033 76192.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016352145 PEPMASS=296.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_fructose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCC(Nc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H19NO6/c14-5-9(11(18)12(19)10(17)6-15)13-7-1-3-8(16)4-2-7/h1-4,9-19H,5-6H2/t9?,10-,11-,12-/m1/s1 INCHIAUX=RUZUKQHTSZPYMG-OMQAKBTRSA-N PUBMED=fructose_Amine_batch4_P4_D12.mzML:scan:1355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352145 SCANS=9118 54.453892 10526.880859 60.066181 12198.037109 74.026672 18965.798828 83.615273 13140.657227 90.977211 19619.148438 92.553757 50893.324219 137.96048 12371.55957 166.049988 19067.929688 171.062714 15835.811523 187.057419 94617.835938 198.091125 38436.65625 203.976715 12955.241211 233.930939 13339.400391 240.998566 14346.110352 296.001526 21604.837891 296.040771 77591.679688 296.054474 58353.96875 296.110016 10499424.0 296.199707 622580.3125 296.236267 17577.283203 END IONS BEGIN IONS TITLE=CCMSLIB00016352146 PEPMASS=288.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C13H21NO6/c1-20-9-4-2-8(3-5-9)14-10(6-15)12(18)13(19)11(17)7-16/h2-5,10-19H,6-7H2,1H3/t10?,11-,12-,13-/m1/s1 INCHIAUX=FFGIZGUXLPSLFT-KIGPFUIMSA-N PUBMED=fructose_Amine_batch4_P4_D12.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352146 SCANS=9119 55.055061 8997.295898 57.034409 53935.996094 59.049801 7092.342773 61.026321 7012.248535 61.02924 86138.148438 63.024109 9274.648438 67.054863 8069.421875 67.532051 17696.080078 69.034241 345525.9375 69.03759 4828.980957 71.049797 17200.757812 72.034882 12719.904297 72.045059 4650.557129 73.02536 5840.250488 73.029137 56481.640625 75.044601 14140.138672 81.034073 27976.554688 83.049713 124066.148438 85.023727 7156.25 85.028976 252115.140625 85.034302 8850.550781 87.044533 41558.234375 91.039413 20079.673828 92.026443 5587.053223 92.04998 16598.076172 92.553726 24876.701172 93.057671 16599.035156 99.044411 85152.804688 101.060066 16833.716797 103.039307 267681.84375 103.046188 11771.000977 106.065063 6023.368164 108.044456 100253.054688 108.05072 6775.236328 108.05661 11020.574219 109.052437 39258.6875 109.064873 12865.341797 111.04435 195080.4375 112.050247 5193.899414 117.056313 20306.316406 118.065376 16265.517578 119.072281 5496.87793 121.052544 10455.993164 121.064667 12744.300781 122.060143 322920.125 122.069733 6862.132812 123.067947 1846610.875 123.077766 6906.456055 124.075737 1924984.5 129.054596 234196.515625 129.064377 12209.865234 130.06514 21705.109375 131.07312 49453.542969 133.052124 126143.742188 134.059967 118310.046875 135.068039 59430.992188 136.075577 3998666.75 136.097076 25385.224609 139.049713 14856.514648 140.082169 7534.844238 143.072586 19552.660156 145.053375 6608.855469 145.065598 6004.259766 146.059601 9286.296875 147.067245 74266.257812 147.079163 8927.702148 148.075531 1021521.8125 149.08371 101878.226562 150.091232 1759565.0 156.077652 6570.337891 159.067627 52070.613281 160.075455 449442.375 160.094955 8109.290527 161.083313 20820.361328 162.09111 700358.0 164.070526 39973.722656 164.10704 18752.75 165.076523 25486.484375 166.086075 1855171.125 166.114304 9265.865234 167.089371 100234.882812 172.075485 24066.068359 173.08316 46605.082031 174.091202 686026.0 175.098907 18743.255859 176.070374 14932.81543 176.106583 20948.816406 177.078171 16813.351562 178.085754 141837.65625 179.093719 8734.851562 180.101761 41174.539062 183.067383 7338.656738 185.082077 9272.655273 186.09108 86138.921875 187.099411 6831.863281 188.070633 8008.353027 188.106918 195416.875 190.086182 107775.632812 191.093384 33535.125 192.101639 182574.546875 196.078278 8028.330566 196.096619 222279.453125 198.090958 63430.117188 201.076874 8861.509766 202.958435 6342.64502 203.093063 15845.890625 204.101776 137800.421875 206.117493 31076.119141 208.097748 32051.794922 216.101608 283120.21875 222.112 121089.171875 226.106705 36810.15625 234.08815 7508.294434 234.112183 323897.34375 234.136383 9861.347656 252.122635 2003153.0 252.177002 17992.699219 257.120331 17961.615234 258.149811 6045.67334 270.055542 20562.117188 270.07254 55178.453125 270.084717 46387.738281 270.133209 8547610.0 270.180817 40578.082031 270.193878 66816.203125 270.24469 8788.648438 288.143677 6212674.0 288.210663 38446.523438 298.146851 6481.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016352147 PEPMASS=254.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19NO7/c1-4(9(16)17)10-5(2-11)7(14)8(15)6(13)3-12/h4-8,10-15H,2-3H2,1H3,(H,16,17)/t4?,5?,6-,7-,8-/m1/s1 INCHIAUX=AMQOEEZEEZUCRR-VWVVONKMSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352147 SCANS=9120 56.050289 3962.181396 60.572109 1599.713257 61.820759 1830.905396 72.081451 2954.71582 81.070328 6153.993164 82.081734 3113.888916 83.078163 85885.0 83.085587 3018.822754 84.081261 2760.494873 86.096962 7199.023438 90.032082 2064.056885 90.037819 81538.296875 92.551903 3970.445557 95.085487 1912.131226 95.968338 2031.088501 101.088722 9910.658203 101.112961 2562.543457 105.070328 23741.986328 108.065613 2719.190918 108.073097 111215.65625 108.078743 3321.783936 109.092346 5178.266113 110.071899 8037.753906 110.088753 236312.390625 110.095009 4230.390625 110.112991 5644.986816 114.127983 4451.120605 117.67524 1959.251953 118.020119 2924.987061 118.032349 181415.96875 118.08667 5145.810059 119.035599 2920.172363 119.0756 3016.737549 121.065514 2450.277344 128.070511 3873.321533 128.099045 58073.230469 130.086243 3981.363037 131.07399 10129.708984 132.070633 10465.016602 132.101959 12636.588867 133.031677 4541.930664 137.059601 5773.255859 137.099197 217876.0 137.122742 8528.114258 145.089645 33742.636719 146.086029 34247.859375 151.114899 9571.490234 159.18605 2947.319092 160.112244 3833.37207 170.092285 5707.210449 174.094818 4761.044922 194.16481 3944.218262 196.160583 6725.733887 198.195816 2558.938477 208.114517 3250.722656 208.182953 10243.638672 208.20575 9778.505859 213.126221 14957.450195 215.186127 2593.884521 230.552063 2626.969727 254.081085 5216.717285 254.120789 8753.689453 254.153473 2269.927246 254.158813 3321.159424 254.187622 37315.941406 254.212036 44607.0 254.247635 3355.845947 254.283112 15316.649414 263.497925 2135.997314 END IONS BEGIN IONS TITLE=CCMSLIB00016352148 PEPMASS=297.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H20N2O8/c11-7(16)1-4(10(19)20)12-5(2-13)8(17)9(18)6(15)3-14/h4-6,8-9,12-15,17-18H,1-3H2,(H2,11,16)(H,19,20)/t4?,5?,6-,8-,9-/m1/s1 INCHIAUX=FKFYWAXBWIWJDC-WFJQSWMUSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352148 SCANS=9121 60.468151 2083.402344 81.787773 1918.627075 88.039749 3687.035889 92.552994 3269.586182 96.766724 2157.110107 105.607491 2077.361816 118.050247 16702.722656 129.055252 2373.922852 142.31337 1824.248901 148.042877 2550.956787 150.058029 3800.313232 159.631226 2026.881104 174.076462 9884.962891 176.05603 2171.854736 177.583069 1945.479492 182.102249 4659.095215 192.085846 14027.314453 194.246948 2012.160522 199.990524 4434.036133 220.080627 11353.929688 227.957108 5474.084961 238.091431 24577.035156 251.123215 5442.46582 255.950745 5614.457031 279.119141 3741.033447 297.097198 4067.249756 297.1297 52759.191406 297.165192 8997.633789 297.333008 4633.776855 END IONS BEGIN IONS TITLE=CCMSLIB00016352149 PEPMASS=298.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO9/c12-2-5(8(17)9(18)6(14)3-13)11-4(10(19)20)1-7(15)16/h4-6,8-9,11-14,17-18H,1-3H2,(H,15,16)(H,19,20)/t4?,5?,6-,8-,9-/m1/s1 INCHIAUX=DJNUGPHMSYACOF-WFJQSWMUSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:1732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352149 SCANS=9122 50.390129 1745.995605 52.579929 1672.332397 55.47488 1843.116211 55.739559 1622.128296 57.641861 1777.159058 69.034027 2312.880859 71.395149 2008.630737 76.425461 1818.649292 83.049347 2302.479492 88.040024 5239.977051 92.551987 2899.394775 111.044548 2735.51709 116.034348 7448.026367 118.018608 1922.460327 118.049522 2918.152588 121.064529 2999.20752 128.034256 2088.053467 129.054886 2490.780029 130.049774 4637.836426 132.065445 5556.928711 134.044907 6603.99707 143.08931 1889.982422 146.044983 5373.536133 146.080963 2991.917725 152.412033 2032.749634 158.044693 2308.418701 159.710342 1939.686523 162.049973 6432.484863 164.091446 1882.706543 172.059952 2743.590332 174.076431 9534.547852 176.05545 9120.610352 190.107468 7673.668457 192.086533 7845.793457 202.070053 5400.431641 216.086472 14024.382812 220.081284 18399.058594 233.966217 3083.530518 234.097015 23241.320312 238.0914 6511.781738 252.107864 19476.083984 252.175385 3380.501953 252.26857 3527.016602 262.092957 3601.181641 280.101959 22028.171875 298.085999 2956.14209 298.112793 108581.390625 298.276978 10156.044922 298.312805 3681.016357 298.345703 23890.998047 313.802948 2536.415771 END IONS BEGIN IONS TITLE=CCMSLIB00016352150 PEPMASS=240.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO7/c10-2-4(9-1-6(13)14)7(15)8(16)5(12)3-11/h4-5,7-12,15-16H,1-3H2,(H,13,14)/t4?,5-,7-,8-/m1/s1 INCHIAUX=YZWRLCPTRXFOEI-AHRLMGFFSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352150 SCANS=9123 56.05024 2642.79834 57.034351 2444.725098 60.045139 4481.126465 61.029388 3786.168701 62.982422 2038.533813 68.050522 2325.515869 69.034286 14367.851562 72.044907 9254.117188 74.060753 31671.951172 76.039993 14316.500977 78.289192 2008.060303 81.033913 6011.17041 83.049362 7067.625977 85.0289 6473.951172 86.060677 4481.669434 88.039886 37106.789062 92.551697 3003.169922 96.044884 2327.929443 99.044487 6072.669922 102.05529 10306.458008 103.039391 2566.87915 105.07019 13167.908203 111.044357 16004.454102 114.055168 14691.078125 114.128014 2391.71167 116.070862 3111.996582 117.05497 3859.907471 118.043472 2430.188965 118.050034 62893.71875 121.06501 7746.543945 122.060242 3799.740723 126.055351 4716.66748 128.070602 5930.552246 129.054565 9249.527344 130.049774 7139.840332 132.065674 6426.193848 138.054993 4397.919922 140.070328 5602.469727 142.049744 3167.080078 146.080811 5821.543945 147.064804 2735.986084 148.059937 6478.397461 156.064896 6274.693848 158.081024 46691.128906 160.981506 11436.210938 168.064896 5568.591797 168.977798 3043.870361 169.270096 2252.55249 176.091599 261227.03125 177.024307 3354.071289 178.008453 85003.226562 178.190048 2383.288574 186.076187 7304.542969 194.088348 2312.109375 194.102203 90004.171875 194.164978 8939.514648 199.989838 2769.245605 204.086548 36885.949219 211.98381 6456.628906 222.096954 194791.6875 229.995667 3902.898682 236.522079 2583.263184 240.107391 743133.75 240.173599 32459.685547 240.19632 3632.462891 240.26796 22156.857422 254.080276 2482.734619 END IONS BEGIN IONS TITLE=CCMSLIB00016352151 PEPMASS=339.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C13H26N2O8/c1-6(2)10(13(22)23)15-9(19)3-14-7(4-16)11(20)12(21)8(18)5-17/h6-8,10-12,14,16-18,20-21H,3-5H2,1-2H3,(H,15,19)(H,22,23)/t7?,8-,10+,11-,12-/m1/s1 INCHIAUX=LWINHMHMAHTKGZ-ONARKPFMSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352151 SCANS=9124 62.026459 2135.451172 74.060783 19663.300781 84.812683 2199.219971 86.654251 2279.592529 90.976898 2871.259766 101.308746 2294.672607 118.086479 3976.611572 129.102402 3855.326904 134.018845 472630.40625 135.022583 420356.46875 158.081512 2938.956055 158.964096 3938.410889 160.034332 17297.529297 162.050537 4274.463379 175.107071 3168.969482 176.091537 26180.570312 193.097534 3541.162842 194.102005 43332.128906 202.006409 8782.479492 203.009674 27097.474609 203.051514 10953.862305 269.99408 5891.005371 270.996704 49197.917969 271.062805 4387.768066 275.163086 2795.62793 292.46994 2622.585693 321.16507 9247.526367 339.175629 116779.0625 339.216309 6013.657227 END IONS BEGIN IONS TITLE=CCMSLIB00016352152 PEPMASS=320.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H21N3O7/c16-3-8(10(19)11(20)9(18)4-17)15-7(12(21)22)1-6-2-13-5-14-6/h2,5,7-11,15-20H,1,3-4H2,(H,13,14)(H,21,22)/t7?,8?,9-,10-,11-/m1/s1 INCHIAUX=KKFQPQMGQKDYKV-CUZJRPPFSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352152 SCANS=9125 53.584499 2000.59436 55.09726 2115.486816 60.045189 4448.966797 69.034363 5116.268066 74.060837 6240.412109 81.034042 3512.63208 83.049721 4816.095703 83.05629 3326.94873 83.060989 59448.539062 85.0289 3498.26001 87.045601 2111.577881 87.256416 2154.722412 90.026939 2280.717041 90.433357 2101.252197 92.551773 4166.47168 93.892418 2547.258301 95.060806 47951.519531 98.060257 3014.070557 98.781158 2360.84082 99.65406 2409.671387 109.064034 3756.561279 110.060257 7081.736328 110.071533 61526.355469 111.044029 5816.653809 111.047768 3379.409912 111.055511 62526.96875 112.087196 17555.478516 118.050163 4639.591797 121.064667 3811.862061 122.071007 3423.767334 124.087242 18886.802734 128.070633 5083.569336 129.054535 4069.192627 136.086517 3350.953857 146.080872 25087.761719 150.993988 2769.942383 152.081299 9104.96582 154.097305 99988.695312 156.076675 44457.480469 162.102142 3268.005615 164.091766 52866.71875 166.096283 3324.237061 174.075928 11342.022461 174.10231 8489.085938 176.091736 37057.820312 178.097504 5698.101562 189.212494 2719.799316 190.097809 10132.173828 192.08522 3790.120361 192.1129 5135.92334 198.087189 3149.069824 202.097717 4714.518555 204.114273 3255.039795 204.977219 3073.155273 208.109146 2656.701904 220.080353 3167.010254 220.106689 6037.200684 221.039383 2696.518311 238.09668 3702.247559 238.118149 20128.320312 246.711456 2459.533447 248.008041 7595.454102 250.89563 2330.394775 256.128784 352466.875 258.144623 34142.753906 274.139343 598670.875 276.155304 25884.751953 284.124023 11782.245117 302.134186 128526.226562 320.003632 5800.439453 320.144745 976385.0 320.248535 3700.770996 320.25473 4858.503418 320.293579 10516.584961 END IONS BEGIN IONS TITLE=CCMSLIB00016352153 PEPMASS=314.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO7S/c1-20-3-2-6(11(18)19)12-7(4-13)9(16)10(17)8(15)5-14/h6-10,12-17H,2-5H2,1H3,(H,18,19)/t6-,7?,8+,9+,10+/m0/s1 INCHIAUX=HCDGRCYRZVRPSJ-ASYMRRRSSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:1041 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352153 SCANS=9126 50.526218 4438.235352 50.649132 3686.047852 55.242111 3692.454834 56.04808 5892.456055 56.050259 32790.460938 57.034321 18078.25 58.06599 5257.680176 59.022839 6935.228516 59.61779 3854.623047 60.0452 34146.125 61.011379 6734.135742 61.02927 20539.605469 62.017319 4437.65625 62.020691 3912.935547 68.050262 6682.743652 69.030792 9356.59375 69.034264 112395.859375 70.065933 10237.878906 71.049896 9822.055664 73.01133 49453.316406 73.029152 15627.84082 74.027748 6465.12793 74.060677 7856.410645 75.027023 11530.248047 75.044388 5057.194336 78.530052 12690.895508 80.04995 6777.322266 81.034027 43693.449219 82.065659 37532.324219 83.049667 68269.414062 84.044861 7066.171387 84.872093 3983.874268 85.024384 6729.025879 85.028999 84516.101562 86.060402 6846.530762 87.026741 6695.876465 87.044548 14221.387695 88.02211 63994.617188 88.040207 6533.811035 90.03775 275199.4375 90.042412 3562.333496 90.043617 6863.155273 90.055733 9025.166016 91.039307 10571.094727 92.062279 4678.34375 94.065407 10394.303711 97.028862 4692.269531 98.06031 15815.598633 99.026657 10703.644531 99.044456 69543.9375 100.021889 66138.195312 100.075867 13364.417969 101.006081 4752.759277 102.030823 8570.705078 102.03756 185666.53125 102.055397 57363.4375 103.039307 24390.041016 104.052887 18012.164062 110.060493 34480.980469 111.044289 101228.5 112.075562 8941.325195 114.037453 191654.234375 114.054832 44531.507812 115.021599 12759.329102 115.039032 4983.648926 116.053123 86149.742188 116.070587 31127.097656 117.037033 8077.157715 117.054703 26150.804688 118.032303 109495.75 120.080879 11301.138672 124.075684 27926.789062 126.037102 16730.697266 126.05545 4821.057129 127.020668 5126.98584 127.038322 10970.09668 127.062553 5600.10791 128.052887 27452.197266 128.070694 49738.339844 129.038391 4886.991699 129.054626 108956.882812 130.03215 25161.335938 132.037613 6893.787598 132.04776 215517.25 132.063232 5019.777832 133.031601 24111.416016 134.063416 170529.5 137.058594 6041.685547 138.090851 4510.006836 140.052383 16293.938477 142.03244 22354.072266 144.047623 80752.007812 144.065002 10819.47168 145.031754 5700.789551 145.073151 26519.529297 146.063904 40325.445312 146.081039 184057.171875 147.064743 26939.171875 148.042633 139383.75 148.076157 6503.990234 150.039795 6749.813965 150.046204 4259.150879 150.058273 226410.890625 150.067581 4305.992188 152.053207 11871.835938 154.085999 11239.001953 155.002075 4413.575195 156.047546 16470.277344 158.063278 44315.824219 160.042358 34043.054688 162.05809 140029.84375 164.09166 339600.28125 166.086044 7216.44873 170.063705 25785.890625 174.058212 275812.5 176.073059 22692.333984 182.063385 19265.927734 182.102386 21549.904297 184.096695 169876.578125 186.057877 20496.277344 188.074173 63452.324219 190.107941 5619.976074 192.068787 109899.984375 200.073547 50755.140625 202.107193 2190585.75 202.145859 16433.078125 204.068863 8976.386719 206.084656 7156.259766 210.05777 9987.862305 212.07338 16148.223633 215.045822 23214.308594 216.06781 11751.316406 218.084335 605582.3125 220.117767 190587.15625 220.139297 6862.45459 222.079193 10198.479492 228.068558 16056.806641 236.045609 22741.464844 236.055191 18756.158203 236.094833 3718597.5 236.133881 21948.183594 236.144119 28244.019531 242.084015 14325.693359 246.078918 90892.640625 254.105301 1539265.125 254.158142 7448.837402 260.096161 22890.572266 262.129089 9444.879883 264.089569 48297.394531 278.105652 253211.65625 282.099548 17170.060547 296.115906 2675806.75 296.184448 22473.300781 314.02832 14614.914062 314.049591 34659.699219 314.126251 5535109.5 314.201599 41339.820312 314.308807 6752.231934 END IONS BEGIN IONS TITLE=CCMSLIB00016352154 PEPMASS=336.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_fructose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H23NO7S/c1-20-3-2-6(11(18)19)12-7(4-13)9(16)10(17)8(15)5-14/h6-10,12-17H,2-5H2,1H3,(H,18,19)/t6-,7?,8+,9+,10+/m0/s1 INCHIAUX=HCDGRCYRZVRPSJ-ASYMRRRSSA-N PUBMED=fructose_Amine_batch1_P1_D12.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352154 SCANS=9127 51.0648 4493.48584 60.193802 4876.873047 84.02552 10797.714844 92.550148 6922.72998 97.333183 5909.840332 143.031403 6767.182129 158.964111 8806.142578 171.063538 6799.588867 187.057739 17905.863281 206.909241 5990.270996 222.901917 5607.428223 230.099823 8395.366211 266.947571 5191.95459 276.086731 13400.672852 304.082092 541305.8125 336.001404 15193.12793 336.023865 54581.386719 336.040863 39693.550781 336.108185 7292485.5 336.174988 35984.867188 336.192261 49619.714844 336.216339 19490.994141 336.263672 8384.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016352155 PEPMASS=355.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C17H26N2O6/c1-25-11-2-3-13-12(6-11)10(7-19-13)4-5-18-14(8-20)16(23)17(24)15(22)9-21/h2-3,6-7,14-24H,4-5,8-9H2,1H3/t14?,15-,16-,17-/m1/s1 INCHIAUX=IBIFHGYXUWOFQY-XMMHPARDSA-N PUBMED=fructose_Amine_batch2_P2_D12.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352155 SCANS=9128 59.11972 1944.909424 71.3992 2178.0979 74.060722 46494.429688 78.252708 2182.464355 78.616333 2460.726318 84.059982 2110.114746 84.802437 2145.840088 88.978401 4011.054688 90.037666 2635.958984 90.128189 2237.690918 92.553207 3579.734863 97.010857 2185.785889 105.07029 3872.168213 109.000221 2418.364258 110.060379 2646.331787 119.035553 3635.458008 132.084366 2668.091064 144.080963 3624.073486 146.081207 6510.416504 148.07515 6956.249512 159.067764 18286.509766 160.075302 25642.570312 161.078995 21581.824219 162.080338 3883.706787 162.091629 6898.332031 162.582626 2322.232422 164.091782 7204.491699 174.091125 861147.125 176.091675 26172.658203 177.102325 3868.81665 178.089249 39302.449219 178.104126 5088.394531 179.092987 28570.779297 182.086197 4737.418945 182.102203 85389.476562 194.0755 3497.033447 194.102203 126099.421875 194.119995 5834.571289 210.127502 8058.847168 240.395844 2850.032227 355.185547 348511.09375 355.410858 5674.413574 END IONS BEGIN IONS TITLE=CCMSLIB00016352156 PEPMASS=276.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCC(NCCc1c[nH]cn1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H21N3O5/c15-4-8(10(18)11(19)9(17)5-16)13-2-1-7-3-12-6-14-7/h3,6,8-11,13,15-19H,1-2,4-5H2,(H,12,14)/t8?,9-,10-,11-/m1/s1 INCHIAUX=VBXGNMOOZXQKMS-NCYANSMOSA-N PUBMED=fructose_Amine_batch2_P2_D12.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352156 SCANS=9129 53.31218 1704.74646 55.235859 1546.887085 59.563869 1712.622803 59.729351 1538.065796 81.070412 5214.40332 83.061157 12533.018555 91.054764 4141.438965 92.552559 2501.207275 95.060669 10701.802734 105.070129 7648.259277 106.637787 1768.237915 112.087227 6393.375977 121.064774 7264.563477 136.293991 2121.728027 140.03717 10739.544922 154.097382 6344.409668 176.091492 6999.276855 194.102264 6998.859863 206.492218 2074.763428 211.96579 2923.552002 258.143829 21713.621094 263.984955 2153.473633 276.154846 162972.46875 276.197144 3085.115479 276.232422 6244.687012 276.267975 29959.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016352157 PEPMASS=286.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCC(NCCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO5/c16-8-11(13(19)14(20)12(18)9-17)15-7-6-10-4-2-1-3-5-10/h1-5,11-20H,6-9H2/t11?,12-,13-,14-/m1/s1 INCHIAUX=VOJKPMYTZLZIGE-DGKWRVCWSA-N PUBMED=fructose_Amine_batch2_P2_D12.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352157 SCANS=9130 55.606812 11530.944336 57.034431 11518.101562 58.402512 11336.762695 61.02935 21539.375 67.037376 15626.606445 69.034157 66787.96875 71.53981 35089.667969 73.029266 16626.248047 74.06041 20098.283203 77.039459 18612.765625 79.054749 34773.550781 81.033989 24292.849609 83.049667 63320.511719 84.081223 46698.238281 85.028908 72046.304688 85.08474 19796.845703 87.04464 16451.166016 90.193176 13140.892578 92.552361 17164.345703 95.049873 16083.546875 99.044472 52562.109375 103.039291 41203.4375 103.054604 33624.300781 105.055733 38033.503906 105.070183 5978159.5 105.089119 22692.96875 111.044273 76815.875 117.069931 46114.816406 120.081078 19204.048828 121.549004 15192.15625 122.096581 238551.984375 127.086311 14843.878906 128.071014 18161.28125 128.118301 19799.296875 129.054657 61521.042969 129.069901 31998.966797 129.121719 16136.744141 129.763321 12995.970703 131.085617 25657.560547 134.085632 24962.267578 134.096313 1304392.625 143.085434 31215.826172 143.984207 14125.356445 144.112946 117822.953125 145.117813 70103.351562 146.081467 27239.775391 146.096451 92070.5625 148.112015 172020.34375 158.081528 21562.693359 160.111893 220137.9375 160.317657 19129.449219 161.082428 17542.365234 162.09082 22896.027344 164.092148 44280.730469 164.106766 968843.5625 172.111862 34997.113281 176.091537 117407.445312 176.105789 30589.46875 178.12233 64152.300781 181.177429 34027.132812 182.189636 25658.958984 183.193542 64111.933594 184.112137 32602.322266 186.128311 22730.736328 188.107483 19721.375 188.453522 13204.587891 190.123062 51522.671875 194.102554 24372.835938 194.117599 147155.171875 202.122665 28866.279297 203.356659 13143.779297 206.117538 16656.712891 214.122406 29138.707031 220.133362 98021.3125 223.020096 14452.626953 224.127701 49519.628906 227.184219 42040.402344 228.159363 38393.019531 232.133377 127084.078125 250.143356 1004369.6875 268.15387 5721821.5 268.21344 35790.539062 269.205719 18456.261719 274.390381 15005.837891 286.061646 15293.375977 286.098541 110576.34375 286.164398 17525418.0 286.231293 624097.1875 286.304993 22819.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016352158 PEPMASS=308.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCC(NCCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO5/c16-8-11(13(19)14(20)12(18)9-17)15-7-6-10-4-2-1-3-5-10/h1-5,11-20H,6-9H2/t11?,12-,13-,14-/m1/s1 INCHIAUX=VOJKPMYTZLZIGE-DGKWRVCWSA-N PUBMED=fructose_Amine_batch2_P2_D12.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352158 SCANS=9131 54.647869 1850.157227 59.20393 2177.367676 65.39357 1960.196289 67.705917 2123.043945 76.384293 2174.560303 88.978912 1950.553711 92.547493 2203.047363 92.552788 5544.483398 94.065643 2830.470215 100.909492 2102.705811 116.587837 2395.136963 122.071617 2955.006348 149.06839 2528.865234 160.075226 3955.188721 166.095261 16988.525391 167.099045 13094.107422 175.097458 11497.725586 176.079239 18711.488281 177.082764 17937.417969 185.500534 2099.133789 187.057755 2483.00293 206.681305 2457.188721 229.567047 2403.430664 240.063583 21442.603516 249.164993 6618.72998 262.20871 7019.880859 264.223206 2427.335938 266.191559 3566.47876 290.202423 11599.176758 291.186523 6498.82666 308.118988 5696.743652 308.146301 289528.15625 308.212616 189729.078125 308.30481 4437.924316 END IONS BEGIN IONS TITLE=CCMSLIB00016352159 PEPMASS=302.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_fructose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCC(NCCc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H23NO6/c16-7-11(13(20)14(21)12(19)8-17)15-6-5-9-1-3-10(18)4-2-9/h1-4,11-21H,5-8H2/t11?,12-,13-,14-/m1/s1 INCHIAUX=PRTPJOHIIKUQQE-DGKWRVCWSA-N PUBMED=fructose_Amine_batch2_P2_D12.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352159 SCANS=9132 56.199501 1924.764282 90.821037 1903.993042 95.024246 3251.164795 110.251671 2377.418213 112.050751 321625.625 130.065018 2359.00293 134.594604 2107.263672 153.964035 1972.43689 159.067795 5929.355469 160.074554 2317.272705 162.054672 28886.357422 173.07103 9414.698242 174.058044 8323.418945 174.091095 630433.375 175.096878 2769.330811 176.065994 6058.324219 177.103546 2720.47998 191.081467 37631.972656 191.117538 63566.585938 201.854263 2152.43335 216.029221 2087.1521 249.955383 2105.015381 256.880615 2563.190918 302.264984 3766.913574 END IONS BEGIN IONS TITLE=CCMSLIB00016352160 PEPMASS=178.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-6(7(9)10)8-4-3-5-11-2/h6,8H,3-5H2,1-2H3,(H,9,10) INCHIAUX=XBWVIDBMPQEWAD-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352160 SCANS=9133 55.05508 12235.875 56.050228 8194.134766 57.07074 27305.574219 58.066002 98874.984375 61.008301 17600.875 61.011471 445526.46875 74.097191 69195.828125 76.022118 15817.415039 81.052177 9714.924805 84.081337 99563.507812 86.097183 19439.945312 86.990578 40265.613281 89.017693 12320.101562 89.030891 65027.117188 89.042488 11152481.0 89.054062 63337.105469 89.06424 10969.981445 89.066277 10853.736328 92.550919 17268.347656 97.248672 9412.154297 102.055 45841.113281 105.000687 78786.585938 122.026947 101796.9375 130.086273 353206.375 130.095871 20906.136719 132.063248 13228.397461 132.084122 1580670.75 133.031738 79288.304688 150.343369 10061.482422 178.089478 3201826.25 178.131607 11062.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016352161 PEPMASS=263.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2S/c1-17-7-3-6-13-8(9(15)16)4-2-5-14-10(11)12/h8,13H,2-7H2,1H3,(H,15,16)(H4,11,12,14) INCHIAUX=ACYKDWJPBAVPFK-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352161 SCANS=9134 51.025631 4861.027344 55.03001 3744.209229 55.055519 4555.07959 56.087688 4773.078125 60.051929 6145.990234 60.053349 10791.90918 60.056469 360022.6875 60.059078 5888.615234 61.011372 43303.085938 61.013821 3999.930908 65.281174 3905.763916 65.787231 9909.275391 70.060127 6350.588867 70.061974 11494.462891 70.065857 307709.4375 70.068817 5805.012695 71.049744 8235.045898 71.982803 69021.859375 72.07766 9384.330078 72.081467 119202.429688 74.467239 5073.322266 77.488853 4421.66748 84.081306 41958.207031 86.015411 144241.9375 86.019867 3191.581055 89.042488 1891621.0 89.046944 25747.564453 89.053627 12488.085938 90.97715 260803.3125 92.552948 9727.336914 97.076492 102777.3125 98.060448 43066.621094 100.07605 6212.566895 106.069054 27733.109375 108.829788 4748.282227 111.092361 4658.075195 112.087189 482812.6875 112.093323 4345.41748 112.112381 69781.210938 113.071167 46998.546875 114.102814 799992.75 114.109131 11632.793945 114.111221 11166.992188 116.070801 176449.203125 118.068558 15714.811523 127.086052 6700.893555 128.070526 54430.074219 128.347382 5847.133789 130.097488 688860.75 130.105469 8235.679688 135.358078 5105.364746 140.081299 35730.269531 141.065582 6908.492676 155.08107 18193.396484 156.089676 7495.606445 156.101761 105969.023438 158.090546 715029.125 158.1017 72290.195312 158.963959 57157.289062 160.115265 685739.3125 160.125244 12945.891602 176.452454 6159.104004 185.110031 13610.993164 186.094162 14887.746094 195.025177 32557.730469 200.120834 14105.640625 202.136795 23894.488281 203.120728 70577.4375 204.105118 2119416.25 204.121109 37504.210938 204.144241 17530.765625 207.956696 54590.183594 217.148056 139488.296875 219.163254 51207.453125 221.13205 6299.874023 229.099197 7873.025879 245.117752 10661.299805 245.142715 227093.0625 246.12677 304144.6875 246.148209 6215.525879 246.152298 10659.298828 263.15329 4532279.0 263.177795 73800.203125 263.197723 50752.976562 263.210083 40813.179688 263.226837 11577.671875 263.260834 8850.994141 END IONS BEGIN IONS TITLE=CCMSLIB00016352162 PEPMASS=285.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O2S/c1-17-7-3-6-13-8(9(15)16)4-2-5-14-10(11)12/h8,13H,2-7H2,1H3,(H,15,16)(H4,11,12,14) INCHIAUX=ACYKDWJPBAVPFK-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352162 SCANS=9135 51.99118 5759.089844 52.194698 5792.623535 58.87743 5835.807617 59.87793 5693.681152 65.011917 7248.495117 69.821602 5812.495117 71.982658 45056.4375 73.035263 6251.510742 73.116783 6067.13623 74.400299 6601.057617 75.078262 7825.059082 80.715553 5970.829102 86.015404 109811.070312 90.977188 180583.953125 92.547707 10992.292969 92.553902 22944.777344 100.552017 6636.857422 102.737549 6940.46875 110.480743 7069.847168 135.052933 8373.651367 137.067108 7238.689453 138.052368 91641.96875 150.064957 7424.405762 152.079269 29707.416016 158.963638 57809.820312 160.034317 635282.375 160.048096 14880.198242 162.063568 1145953.25 163.047806 15362.192383 180.057236 13515.296875 180.073914 767245.875 198.09198 97054.640625 207.0923 16681.519531 207.956558 79292.625 208.076065 24352.777344 219.121017 20663.914062 221.989609 12682.0 225.102875 1750525.5 226.086853 1338549.5 239.056458 7791.785645 239.129608 12561.132812 243.113708 26144.609375 250.097382 8561.841797 267.124573 2322030.25 268.10849 121940.742188 275.383972 7877.21875 285.135132 1801847.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352163 PEPMASS=263.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N4O2S/c1-17-7-3-6-14-10(12)13-5-2-4-8(11)9(15)16/h8H,2-7,11H2,1H3,(H,15,16)(H3,12,13,14) INCHIAUX=JPRKVRYVEZPEPV-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352163 SCANS=9136 51.025631 4861.027344 55.03001 3744.209229 55.055519 4555.07959 56.087688 4773.078125 60.051929 6145.990234 60.053349 10791.90918 60.056469 360022.6875 60.059078 5888.615234 61.011372 43303.085938 61.013821 3999.930908 65.281174 3905.763916 65.787231 9909.275391 70.060127 6350.588867 70.061974 11494.462891 70.065857 307709.4375 70.068817 5805.012695 71.049744 8235.045898 71.982803 69021.859375 72.07766 9384.330078 72.081467 119202.429688 74.467239 5073.322266 77.488853 4421.66748 84.081306 41958.207031 86.015411 144241.9375 86.019867 3191.581055 89.042488 1891621.0 89.046944 25747.564453 89.053627 12488.085938 90.97715 260803.3125 92.552948 9727.336914 97.076492 102777.3125 98.060448 43066.621094 100.07605 6212.566895 106.069054 27733.109375 108.829788 4748.282227 111.092361 4658.075195 112.087189 482812.6875 112.093323 4345.41748 112.112381 69781.210938 113.071167 46998.546875 114.102814 799992.75 114.109131 11632.793945 114.111221 11166.992188 116.070801 176449.203125 118.068558 15714.811523 127.086052 6700.893555 128.070526 54430.074219 128.347382 5847.133789 130.097488 688860.75 130.105469 8235.679688 135.358078 5105.364746 140.081299 35730.269531 141.065582 6908.492676 155.08107 18193.396484 156.089676 7495.606445 156.101761 105969.023438 158.090546 715029.125 158.1017 72290.195312 158.963959 57157.289062 160.115265 685739.3125 160.125244 12945.891602 176.452454 6159.104004 185.110031 13610.993164 186.094162 14887.746094 195.025177 32557.730469 200.120834 14105.640625 202.136795 23894.488281 203.120728 70577.4375 204.105118 2119416.25 204.121109 37504.210938 204.144241 17530.765625 207.956696 54590.183594 217.148056 139488.296875 219.163254 51207.453125 221.13205 6299.874023 229.099197 7873.025879 245.117752 10661.299805 245.142715 227093.0625 246.12677 304144.6875 246.148209 6215.525879 246.152298 10659.298828 263.15329 4532279.0 263.177795 73800.203125 263.197723 50752.976562 263.210083 40813.179688 263.226837 11577.671875 263.260834 8850.994141 END IONS BEGIN IONS TITLE=CCMSLIB00016352164 PEPMASS=285.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N4O2S/c1-17-7-3-6-14-10(12)13-5-2-4-8(11)9(15)16/h8H,2-7,11H2,1H3,(H,15,16)(H3,12,13,14) INCHIAUX=JPRKVRYVEZPEPV-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352164 SCANS=9137 51.99118 5759.089844 52.194698 5792.623535 58.87743 5835.807617 59.87793 5693.681152 65.011917 7248.495117 69.821602 5812.495117 71.982658 45056.4375 73.035263 6251.510742 73.116783 6067.13623 74.400299 6601.057617 75.078262 7825.059082 80.715553 5970.829102 86.015404 109811.070312 90.977188 180583.953125 92.547707 10992.292969 92.553902 22944.777344 100.552017 6636.857422 102.737549 6940.46875 110.480743 7069.847168 135.052933 8373.651367 137.067108 7238.689453 138.052368 91641.96875 150.064957 7424.405762 152.079269 29707.416016 158.963638 57809.820312 160.034317 635282.375 160.048096 14880.198242 162.063568 1145953.25 163.047806 15362.192383 180.057236 13515.296875 180.073914 767245.875 198.09198 97054.640625 207.0923 16681.519531 207.956558 79292.625 208.076065 24352.777344 219.121017 20663.914062 221.989609 12682.0 225.102875 1750525.5 226.086853 1338549.5 239.056458 7791.785645 239.129608 12561.132812 243.113708 26144.609375 250.097382 8561.841797 267.124573 2322030.25 268.10849 121940.742188 275.383972 7877.21875 285.135132 1801847.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352165 PEPMASS=221.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3S/c1-14-4-2-3-10-6(8(12)13)5-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=QQOFABWVUPYMRN-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352165 SCANS=9138 52.224701 2120.378662 54.22702 1620.557007 60.045231 21136.910156 61.011539 9891.347656 65.237244 1711.656372 71.982803 229551.171875 71.986961 4903.123535 85.019073 278606.96875 86.015404 2556.271484 88.039864 326811.21875 89.042503 369045.5625 90.977158 623232.1875 92.548393 2169.729248 101.071274 8425.725586 102.055344 16777.261719 110.060181 2879.543457 114.054993 12129.361328 130.065125 11891.68457 132.04451 4949.902344 139.968658 2417.092285 141.818832 2296.766113 156.065063 2384.492188 157.075821 7145.387207 158.063095 143650.3125 158.964066 48799.625 162.048004 5972.208496 162.058136 294840.75 173.092361 5328.729492 175.087845 153362.328125 176.073792 40541.949219 180.08046 4532.843262 204.068497 13227.193359 207.956635 33117.199219 221.095108 452148.0625 221.208801 5362.257324 END IONS BEGIN IONS TITLE=CCMSLIB00016352166 PEPMASS=243.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O3S/c1-14-4-2-3-10-6(8(12)13)5-7(9)11/h6,10H,2-5H2,1H3,(H2,9,11)(H,12,13) INCHIAUX=QQOFABWVUPYMRN-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352166 SCANS=9139 50.701279 1693.104858 70.499397 1814.134888 89.042183 3159.267822 92.547882 2331.931641 92.553238 5873.90625 108.940071 2442.639648 109.037788 2158.795166 110.021584 13716.516602 111.052887 3836.457275 118.07196 1948.435547 120.989647 13085.28418 128.050537 10445.720703 138.016083 291099.59375 140.050232 25059.611328 154.053223 4917.539551 154.065964 114020.945312 158.060928 164861.75 174.945862 2366.819092 184.040192 597974.25 184.205536 4067.731689 198.054733 7272.900879 199.087723 19920.033203 208.040604 9677.794922 219.450699 2172.180176 225.063278 3102.288086 226.05101 5217.07666 243.077118 967038.6875 243.207153 2171.562744 243.245361 2699.929932 243.287399 13220.09082 END IONS BEGIN IONS TITLE=CCMSLIB00016352167 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO4S/c1-14-4-2-3-9-6(8(12)13)5-7(10)11/h6,9H,2-5H2,1H3,(H,10,11)(H,12,13) INCHIAUX=LBORKZJGFVLDGK-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352167 SCANS=9140 54.078239 3172.190918 55.055111 4547.084473 55.821659 2774.482422 60.045269 7325.325195 61.011471 105934.515625 71.982803 494930.28125 82.243721 4054.955078 84.044907 9856.617188 85.018829 3260.427246 86.015411 544304.5 88.035347 3403.028564 88.039871 177516.171875 89.031143 18609.603516 89.04248 2783799.5 89.056992 4298.019043 90.965553 7436.847168 90.977127 1298207.0 92.550598 10093.884766 102.055267 104742.109375 105.037888 6313.829102 105.36467 3525.020996 105.717873 4292.097168 107.049568 4945.837891 114.054878 30533.449219 114.060738 3007.173096 121.064758 14653.873047 128.070541 13257.109375 139.969162 4547.830078 146.044846 4003.016113 154.001373 4535.897461 156.065414 6103.275879 158.063248 37524.976562 158.963959 86463.304688 158.97673 7084.774902 162.058105 232313.9375 162.072235 5545.086914 174.076019 65506.84375 176.058258 7790.367188 176.073761 206923.390625 204.068222 4377.657227 207.956589 64054.578125 214.76297 4142.59668 222.079147 1125624.0 222.12413 4803.708984 222.150177 5430.842285 END IONS BEGIN IONS TITLE=CCMSLIB00016352168 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-15-6-2-5-10-7(9(13)14)3-4-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=YXTPQEDNFDNPBO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352168 SCANS=9141 50.771851 1428.375854 59.648102 1702.126709 59.65107 1854.730347 61.011478 12103.717773 68.43705 1984.838623 83.292458 2035.245728 89.042488 385275.9375 92.553589 2121.664795 95.060593 1826.999268 100.075996 2655.475098 102.055344 78756.804688 102.062309 3325.501465 104.79982 1975.389526 119.052406 2551.616211 120.080772 1949.395264 121.065178 13317.162109 128.070801 6906.510742 131.089096 2726.034912 132.101669 19291.869141 149.063034 4135.186035 152.711639 2288.820557 158.063171 7740.722656 160.04303 3321.708984 176.058029 4216.193359 176.0737 92939.953125 187.831863 1975.500122 188.075348 3669.245361 188.091705 10545.304688 192.149582 7284.958496 236.077301 9526.952148 236.095139 200900.25 236.129166 9782.164062 236.164902 3691.349121 236.200974 4098.180176 END IONS BEGIN IONS TITLE=CCMSLIB00016352169 PEPMASS=235.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C9H18N2O3S/c1-15-6-2-5-11-7(9(13)14)3-4-8(10)12/h7,11H,2-6H2,1H3,(H2,10,12)(H,13,14) INCHIAUX=HPGQPZJODCQCKR-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352169 SCANS=9142 61.011639 7767.787109 61.014462 1946.207764 61.076889 1863.667603 74.060768 32154.007812 87.026711 3152.902588 89.042511 287363.6875 101.071373 6603.149414 102.055351 626450.1875 115.954941 2177.870361 116.053337 2765.026611 116.071007 14656.158203 128.070496 10202.723633 158.063309 108908.648438 170.081085 2506.531006 175.08989 67395.796875 176.043182 3207.099854 176.073837 577080.5 176.141556 2158.813232 190.089981 4100.080566 217.145584 3352.011475 218.084579 6274.035645 218.119827 3487.330322 235.11087 450201.96875 235.15448 19186.328125 235.177887 2782.654541 235.225235 9248.885742 END IONS BEGIN IONS TITLE=CCMSLIB00016352170 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)O INCHI=InChI=1S/C6H13NO2S/c1-10-4-2-3-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=ACKCDVQVQJUYOJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352170 SCANS=9143 50.116829 1497.469116 56.050362 179689.5625 56.053242 2990.109131 56.553768 1425.883423 57.301659 1414.066406 58.279011 1736.311768 61.008289 2165.50293 61.009109 1408.99353 61.01149 79712.648438 66.269798 1561.256104 70.065933 2872.854004 71.59127 1947.210205 74.060898 3102.968018 84.044983 9388.554688 87.026863 48918.5625 87.087791 1661.115601 88.0345 3071.74585 88.039886 49605.4375 89.042503 6514.061035 89.336441 1752.80481 91.021729 6315.229492 92.552109 6858.214844 98.096848 2613.284912 99.274673 1700.094604 100.112823 2881.998535 102.055428 11552.085938 104.038948 6317.371094 104.05323 875218.5625 104.071854 3123.042969 105.037117 7078.774414 105.07032 6320.709473 115.021408 2402.48999 116.070847 165043.109375 118.068604 5300.950684 119.01635 4936.547363 133.031647 8039.099609 134.82547 2233.544922 147.047318 550322.5625 164.073624 175535.796875 164.093246 2538.785156 164.108719 4453.342773 164.143295 31528.4375 177.935364 2249.137451 END IONS BEGIN IONS TITLE=CCMSLIB00016352171 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)O INCHI=InChI=1S/C6H13NO2S/c1-10-4-2-3-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=ACKCDVQVQJUYOJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352171 SCANS=9144 53.034012 1363.906128 54.261429 1517.490112 55.05508 1677.324219 55.79044 1427.581665 56.070381 1557.224854 61.008289 1904.468262 61.011471 36958.695312 70.065804 8015.912109 71.67466 1731.223999 88.03994 2469.043213 89.04248 951999.5 89.053993 6221.089355 92.548172 3581.258301 92.553673 4049.203857 105.070107 2922.031738 116.062668 2279.494629 116.070862 33543.355469 118.068626 18663.068359 133.031509 8947.362305 164.073715 140806.265625 164.142883 2932.572021 END IONS BEGIN IONS TITLE=CCMSLIB00016352172 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)O INCHI=InChI=1S/C6H13NO2S/c1-10-4-2-3-7-5-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=ACKCDVQVQJUYOJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352172 SCANS=9145 53.340801 1741.638794 55.421619 1820.874268 56.050591 1566.90271 58.066029 3787.149658 61.011379 2314.48999 62.78479 1513.20752 66.177773 1669.086182 70.065872 145608.0625 70.068863 2453.86792 73.011436 13844.819336 79.008461 1682.493042 89.042442 41174.175781 92.551643 2039.914917 100.074654 2196.07666 102.055458 8393.357422 104.034668 3780.864258 104.038887 9345.316406 104.053207 1405300.625 104.064247 6845.630371 104.067772 10764.574219 105.070351 6253.019043 114.037422 119987.625 114.045631 4535.157715 116.070587 6038.531738 118.068604 10288.591797 130.086136 17318.740234 132.047821 36777.394531 133.031845 23774.548828 146.063385 21318.191406 164.073746 456062.34375 164.088409 5144.848633 164.109879 39599.300781 164.143112 31547.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016352173 PEPMASS=263.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3S/c1-8(2)10(11(15)16)13-9(14)7-12-5-4-6-17-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=JCIUSYKXBBNHJL-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352173 SCANS=9146 50.145931 69755.789062 61.011459 534320.4375 70.065964 112617.765625 72.08149 352596.46875 89.042519 16631468.0 92.5532 354616.9375 118.051361 217976.421875 118.068703 29164372.0 118.085876 1007556.75 131.088348 114975.0625 141.180176 81813.90625 154.961929 82868.460938 157.528931 84384.71875 159.047394 128949.539062 164.073837 217114.9375 179.885254 74791.539062 215.138779 552187.8125 216.361435 92592.59375 217.136673 2170287.75 263.084808 246768.703125 263.142151 43970400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352174 PEPMASS=263.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3S/c1-8(2)10(11(15)16)13-9(14)7-12-5-4-6-17-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=JCIUSYKXBBNHJL-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352174 SCANS=9147 52.04052 67930.640625 56.345921 67689.898438 61.011269 486022.40625 70.065781 208203.109375 72.081573 282566.3125 79.406387 68620.71875 80.29586 80751.0 88.613838 79937.148438 89.042473 16115558.0 92.551338 361390.4375 97.523193 75950.148438 118.051453 119042.359375 118.068657 26487790.0 118.085732 911270.75 126.457443 91511.609375 136.814835 72581.523438 143.076431 91440.773438 157.335556 91699.859375 164.073914 175676.75 169.429749 81500.585938 215.138733 373097.1875 217.136719 1794789.5 231.445602 102198.757812 251.597763 84833.65625 263.084869 178083.0 263.142029 38490560.0 263.200592 275090.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352175 PEPMASS=263.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3S/c1-8(2)10(11(15)16)13-9(14)7-12-5-4-6-17-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=JCIUSYKXBBNHJL-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352175 SCANS=9148 51.992229 1932.192261 55.055019 32761.601562 55.0574 2851.550293 59.06102 4390.869629 60.045158 16892.123047 60.056431 20476.882812 61.01144 38079.78125 61.014332 3147.106201 65.78447 3140.789551 68.001122 2446.941406 69.070518 3621.837402 69.568176 2362.740479 72.081482 3255.278076 75.026932 4961.770508 81.070488 5617.131836 83.08609 142367.703125 83.090073 2148.343506 87.02684 4530.147461 87.055893 13428.987305 88.039864 49236.277344 89.042458 131443.5625 92.548241 4189.069336 92.554283 6196.01416 97.089127 7423.761719 102.055183 4565.095703 102.165443 2422.279297 110.096626 21458.013672 112.112083 5595.064453 114.10273 8331.680664 117.073486 11307.866211 118.068642 200563.4375 118.086433 10632.873047 126.127922 4626.88916 128.070862 4233.055664 128.106857 8298.347656 129.073288 72003.398438 130.049789 13590.396484 131.068497 14927.256836 131.072342 8595.232422 131.088867 1688074.375 133.060593 34190.292969 134.100052 3635.253418 138.091415 6556.777344 142.049927 3150.485352 147.083923 19979.546875 148.087402 18574.509766 152.106674 20908.515625 156.075012 8287.808594 156.101761 1223001.625 156.135757 3688.921631 158.100113 13017.271484 158.116959 10625.451172 169.133682 4031.389893 174.130707 18820.384766 185.003464 6207.556641 197.089371 4348.950684 198.112228 30197.246094 199.020142 2948.045166 199.039856 2596.66333 200.026733 39251.941406 200.110123 345074.78125 204.105072 633802.3125 205.109055 13769.806641 215.138702 14621.243164 217.136597 39570.5 218.120651 46921.179688 246.095016 2719.487061 246.118073 4334.846191 246.149902 3591.105225 263.018005 5532.302246 263.141968 1477713.375 263.253723 3697.954346 274.958282 2554.965332 END IONS BEGIN IONS TITLE=CCMSLIB00016352176 PEPMASS=285.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3S/c1-8(2)10(11(15)16)13-9(14)7-12-5-4-6-17-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=JCIUSYKXBBNHJL-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352176 SCANS=9149 52.683941 1785.739136 55.18203 1780.142578 65.939453 1995.191162 66.307266 2338.752686 71.280159 2766.758301 72.085823 1754.575195 86.663933 1955.320923 92.550842 11418.43457 105.540649 2200.4104 108.60508 2114.74585 122.071877 10029.210938 129.073349 2745.186279 130.076813 4420.149902 140.050278 8305.023438 140.068115 48008.265625 157.08696 2048.536621 159.102844 3597.908447 168.058884 2334.372314 168.10141 6691.422363 168.469696 2246.358643 186.055832 392070.03125 191.089218 8027.968262 219.327896 2128.570801 237.125519 2540.656494 238.132568 6211.108398 239.139252 6394.213379 270.105896 2353.084717 285.073822 6978.039551 285.088348 5764.213379 285.12381 755824.875 285.265656 3353.174805 285.333099 7077.840332 END IONS BEGIN IONS TITLE=CCMSLIB00016352177 PEPMASS=285.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C11H22N2O3S/c1-8(2)10(11(15)16)13-9(14)7-12-5-4-6-17-3/h8,10,12H,4-7H2,1-3H3,(H,13,14)(H,15,16)/t10-/m0/s1 INCHIAUX=JCIUSYKXBBNHJL-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352177 SCANS=9150 57.380798 1774.706177 59.49754 1803.519409 71.279984 2177.263916 75.0522 2023.585815 79.054672 3237.127686 79.983437 2278.706055 82.010529 2254.147217 88.039673 4052.02832 89.042892 4078.238037 90.719101 2039.06189 92.550453 4666.570801 97.847443 2478.314697 107.911453 2327.988525 122.071487 12621.674805 129.073135 8749.299805 130.075775 4482.512207 140.051102 20391.431641 140.068024 83567.796875 141.080246 2580.401123 158.083435 18758.228516 159.102921 2625.662109 167.601562 2368.033936 168.059006 3174.611328 172.094147 3211.542236 179.843597 2264.58667 186.021515 7153.905273 186.05574 866675.6875 191.137192 3606.757812 210.086868 4902.317383 220.112289 2771.262695 226.253952 3946.715576 237.125168 3161.987549 238.132355 7003.848145 239.139191 12141.861328 241.155273 3961.640137 244.043976 3455.99707 270.103821 7813.319336 285.058258 9081.370117 285.073059 8213.541016 285.123718 1598081.125 285.262634 2932.31543 285.333496 4510.436035 END IONS BEGIN IONS TITLE=CCMSLIB00016352178 PEPMASS=244.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C10H17N3O2S/c1-16-4-2-3-12-9(10(14)15)5-8-6-11-7-13-8/h6-7,9,12H,2-5H2,1H3,(H,11,13)(H,14,15) INCHIAUX=KGPWIJMDRYSGAJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352178 SCANS=9151 56.94239 81436.765625 58.885971 92042.320312 61.01141 746666.4375 61.02692 200005.578125 68.050308 113666.703125 70.065964 102064.984375 72.061333 85758.960938 72.335121 101221.101562 80.586838 90016.984375 82.049179 113580.054688 82.053596 223666.140625 83.060997 7244800.5 83.065071 116868.640625 88.039703 275665.6875 89.042511 25664316.0 92.55143 354897.71875 95.054787 168255.09375 95.060883 2879813.75 95.066116 83525.335938 106.069023 126167.773438 109.064034 262134.984375 111.055252 96137.140625 118.068619 663323.0 122.071472 162987.59375 124.087051 15853268.0 139.050613 206823.5 150.102509 3252225.0 152.118057 275139.46875 162.058487 218025.109375 182.063263 135781.53125 196.108673 143804.734375 198.067566 494690.1875 198.105835 83020664.0 198.135269 489027.03125 198.144226 520263.40625 198.153839 142860.703125 200.12146 3501918.5 200.140198 92458.429688 203.614044 121578.679688 226.100006 230390.171875 244.11116 64339872.0 244.162308 461457.65625 244.177383 150115.546875 244.224503 121728.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016352179 PEPMASS=266.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C10H17N3O2S/c1-16-4-2-3-12-9(10(14)15)5-8-6-11-7-13-8/h6-7,9,12H,2-5H2,1H3,(H,11,13)(H,14,15) INCHIAUX=KGPWIJMDRYSGAJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352179 SCANS=9152 63.845669 14687.981445 65.139397 15111.166016 66.522087 35138.300781 89.042282 30963.748047 92.548309 37226.4375 92.554512 60474.851562 93.043442 17758.558594 105.042732 38680.628906 117.042519 381834.59375 128.050095 53903.335938 132.053223 757069.1875 133.037231 1289711.0 133.06076 417711.71875 134.068832 1833938.5 134.077255 26162.890625 134.083817 27148.632812 140.050278 51147.125 143.680115 20718.146484 158.060791 393016.5625 161.032608 97101.453125 162.050278 40495.328125 177.07608 18783.953125 184.040115 925309.5625 185.048477 22227.929688 198.106171 22955.220703 208.343857 20292.394531 220.087769 360373.8125 222.103104 104759.195312 227.078873 53405.679688 233.058441 30250.962891 238.098465 71574.507812 248.082565 770307.875 266.033325 120007.46875 266.093079 19020996.0 266.153381 119427.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352180 PEPMASS=206.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C8H15NOS2/c1-11-5-2-4-9-7-3-6-12-8(7)10/h7,9H,2-6H2,1H3/t7-/m0/s1 INCHIAUX=XJBSBUHDRTYWOB-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352180 SCANS=9153 55.055161 289544.53125 61.011429 5929956.0 61.014301 357241.59375 70.06591 1043366.8125 85.104477 245650.5 85.759117 225588.4375 89.042503 184575824.0 89.066681 312666.5 91.038094 714197.5 92.550911 1082794.375 95.792122 277614.125 96.081223 759752.75 101.006203 442377.59375 102.037781 841252.9375 104.053223 8767336.0 105.600014 238501.109375 117.838058 309957.25 130.031769 404247.1875 130.068481 2600647.5 137.656143 275826.0 140.052841 792030.25 141.366638 279955.09375 144.084061 65431800.0 158.063263 4751170.0 178.071686 124443408.0 178.103973 954967.75 188.055832 2866408.0 194.597076 273751.65625 206.066605 84225224.0 206.098801 1484366.5 206.118546 531631.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352181 PEPMASS=206.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C8H15NOS2/c1-11-5-2-4-9-7-3-6-12-8(7)10/h7,9H,2-6H2,1H3/t7-/m0/s1 INCHIAUX=XJBSBUHDRTYWOB-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352181 SCANS=9154 50.245121 19246.107422 52.22364 19895.376953 61.011478 408801.375 65.690262 18174.037109 70.065903 52823.234375 77.689217 18931.916016 78.465477 24097.753906 81.036034 20519.814453 86.097023 58529.421875 89.020851 23554.783203 89.042488 10250287.0 90.121117 21050.017578 91.038338 192070.03125 92.547943 28405.845703 92.553177 77703.664062 96.081207 34611.289062 101.005966 27912.548828 102.037552 52960.851562 104.053207 508456.5 104.257599 20059.019531 106.46888 22870.208984 106.999252 21862.521484 107.202003 23835.900391 130.069 130279.617188 135.820282 20216.029297 140.052811 44840.125 144.084045 3394438.5 158.063248 267722.65625 160.095139 53750.675781 160.115326 532546.5625 178.039993 46216.796875 178.071686 6398177.5 178.103226 30669.091797 188.056183 117711.773438 206.066605 4433073.0 206.099991 256107.234375 206.12056 631510.875 206.18985 27354.419922 211.72171 23189.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016352182 PEPMASS=206.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C8H15NOS2/c1-11-5-2-4-9-7-3-6-12-8(7)10/h7,9H,2-6H2,1H3/t7-/m0/s1 INCHIAUX=XJBSBUHDRTYWOB-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352182 SCANS=9155 55.055161 190931.234375 56.050529 264360.8125 61.008259 156037.3125 61.00919 83556.898438 61.011459 4290683.0 70.06591 612481.0625 73.01162 191291.59375 83.085953 185561.015625 86.097054 675659.125 89.021057 195625.875 89.030907 623682.875 89.042503 111769656.0 89.054047 712960.0 89.057007 264136.53125 91.038292 1821907.875 91.286629 124484.15625 92.54863 332426.78125 96.081299 590978.8125 101.005737 266936.5 102.037621 491470.28125 104.05323 5808060.5 104.058861 111533.648438 112.112167 282269.21875 127.045143 373294.71875 130.031952 228765.34375 130.068573 1433854.875 131.08873 771080.3125 132.04837 151974.15625 133.031967 529295.5 140.052734 606562.0625 144.084061 33847696.0 146.099579 499939.8125 150.058151 216519.6875 156.102051 211810.515625 158.063293 2446077.25 158.117615 670820.4375 160.094574 362266.03125 160.11528 9212292.0 160.128738 276582.03125 178.039352 392444.46875 178.071701 59280500.0 188.055923 1597281.375 190.250046 133497.28125 206.066635 36823016.0 206.100418 2106493.5 206.120605 10421061.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352183 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCCSC)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-4-8(2)9(10(12)13)11-6-5-7-14-3/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1 INCHIAUX=XAZAETFIOGBXIE-IUCAKERBSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352183 SCANS=9156 53.931881 1999.176636 55.055119 3092.573486 55.643349 1867.946045 61.01144 34410.492188 61.014359 2862.04541 66.901733 2051.85791 78.586182 2183.993652 82.016563 2120.919434 83.086151 4127.818848 87.055801 3782.283936 89.04248 946662.1875 89.053787 5155.216797 90.037643 2222.55957 91.038406 9862.490234 92.553947 3036.006104 96.807091 1993.847412 98.096733 2422.355713 100.076012 2217.18042 100.112457 38188.03125 102.787216 2126.737793 103.057953 12473.308594 104.053192 2231.774414 105.03714 11373.413086 105.070137 5538.873047 110.09684 4384.959961 116.053062 8321.894531 118.068733 4520.215332 126.127983 10345.867188 127.057518 4013.943115 128.070648 24912.589844 131.08873 20032.962891 133.031723 3505.931396 144.047714 4635.773926 144.084152 5456.741699 147.117783 2405.741943 150.058319 4335.564453 156.101776 31734.550781 158.063431 8831.69043 158.099701 19916.509766 160.095352 2538.400879 160.115341 4860.622559 161.074478 8484.301758 172.079193 21253.628906 172.13295 18564.294922 174.130936 433384.5 175.089935 9350.613281 192.06926 2748.398193 192.087265 55628.375 202.160995 3394.291992 220.082184 257987.875 220.099274 15727.490234 220.118683 17939.580078 220.136246 459478.75 220.205811 80136.070312 220.22261 1720.354004 222.051208 2243.083496 END IONS BEGIN IONS TITLE=CCMSLIB00016352184 PEPMASS=220.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCCSC)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-4-8(2)9(10(12)13)11-6-5-7-14-3/h8-9,11H,4-7H2,1-3H3,(H,12,13)/t8-,9-/m0/s1 INCHIAUX=XAZAETFIOGBXIE-IUCAKERBSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352184 SCANS=9157 50.241219 117238.21875 55.03355 178249.09375 55.76577 129946.210938 61.01144 2626938.5 68.758331 121646.015625 89.019257 124973.453125 89.042511 78736944.0 89.054077 502286.59375 92.551643 858114.5 100.11248 4480165.0 100.130051 141689.96875 102.430412 130376.070312 103.418419 148522.484375 126.127533 1135503.875 144.101639 186902.421875 157.859924 144153.890625 172.133011 1826050.125 174.100113 377120.53125 174.131012 56093844.0 220.136353 58684744.0 220.180115 364929.65625 239.147858 141277.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352185 PEPMASS=235.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N2O2S/c1-15-8-4-7-12-6-3-2-5-9(11)10(13)14/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=SHORSQUQWUMELO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352185 SCANS=9158 55.054932 3875.574951 55.07848 3429.553223 56.050461 4647.206055 56.59734 3664.835938 61.011471 54620.132812 69.029968 3739.233154 69.759933 4550.126953 70.06572 3859.462646 70.435402 4043.36499 79.703697 4232.15918 83.635963 4967.013672 84.081352 1295762.875 84.085152 26451.085938 85.065224 5811.81543 86.097008 13258.46875 89.042473 1969213.75 89.053673 9536.822266 92.55233 12585.791992 95.049606 10489.131836 98.096863 33823.042969 101.235718 4748.343262 102.091499 4999.008789 106.068657 72987.921875 112.075821 50720.199219 113.059929 14950.416992 114.091492 5547.946777 114.76358 5070.075195 130.086227 592521.625 136.540771 4349.026367 141.138687 6331.679199 142.085861 26100.548828 158.098846 6331.939941 170.11734 108260.921875 172.115204 618073.5625 179.089462 8207.626953 189.141693 25826.007812 194.022354 36141.757812 199.126129 21385.253906 200.559067 4589.364258 200.671402 4869.463379 201.97168 4557.601562 217.115097 8162.697266 217.136688 300133.90625 217.158813 5953.966797 218.120667 1643900.625 235.147156 1952916.75 235.196594 15189.206055 235.224319 7734.393066 235.403259 4312.054199 END IONS BEGIN IONS TITLE=CCMSLIB00016352186 PEPMASS=257.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C10H22N2O2S/c1-15-8-4-7-12-6-3-2-5-9(11)10(13)14/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=SHORSQUQWUMELO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352186 SCANS=9159 51.761059 2856.553467 55.04084 2988.20752 56.000092 2778.538574 56.071819 2991.36377 61.235149 2877.823975 63.992069 2877.539551 64.280998 3483.970459 71.982681 15611.332031 85.018913 16794.070312 86.015663 17865.832031 90.976929 6544.429199 92.230217 3171.025391 92.553787 11515.366211 134.057465 6768.245605 145.853943 4516.810059 152.068054 182873.03125 194.02179 17271.910156 194.097305 3998.494385 198.22171 6968.233887 211.123795 14605.100586 231.467484 3740.32373 239.118744 37417.703125 240.102203 57399.027344 257.072235 18747.542969 257.085602 13749.951172 257.128998 2871842.5 257.185516 18639.412109 257.200409 7144.856934 257.235016 4454.608887 257.302765 5264.029297 269.962921 3804.833252 277.451813 3536.635254 END IONS BEGIN IONS TITLE=CCMSLIB00016352187 PEPMASS=235.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2S/c1-15-8-4-7-12-9(10(13)14)5-2-3-6-11/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=HDKKNNQRGTYXFF-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352187 SCANS=9160 55.054932 3875.574951 55.07848 3429.553223 56.050461 4647.206055 56.59734 3664.835938 61.011471 54620.132812 69.029968 3739.233154 69.759933 4550.126953 70.06572 3859.462646 70.435402 4043.36499 79.703697 4232.15918 83.635963 4967.013672 84.081352 1295762.875 84.085152 26451.085938 85.065224 5811.81543 86.097008 13258.46875 89.042473 1969213.75 89.053673 9536.822266 92.55233 12585.791992 95.049606 10489.131836 98.096863 33823.042969 101.235718 4748.343262 102.091499 4999.008789 106.068657 72987.921875 112.075821 50720.199219 113.059929 14950.416992 114.091492 5547.946777 114.76358 5070.075195 130.086227 592521.625 136.540771 4349.026367 141.138687 6331.679199 142.085861 26100.548828 158.098846 6331.939941 170.11734 108260.921875 172.115204 618073.5625 179.089462 8207.626953 189.141693 25826.007812 194.022354 36141.757812 199.126129 21385.253906 200.559067 4589.364258 200.671402 4869.463379 201.97168 4557.601562 217.115097 8162.697266 217.136688 300133.90625 217.158813 5953.966797 218.120667 1643900.625 235.147156 1952916.75 235.196594 15189.206055 235.224319 7734.393066 235.403259 4312.054199 END IONS BEGIN IONS TITLE=CCMSLIB00016352188 PEPMASS=257.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2S/c1-15-8-4-7-12-9(10(13)14)5-2-3-6-11/h9,12H,2-8,11H2,1H3,(H,13,14) INCHIAUX=HDKKNNQRGTYXFF-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352188 SCANS=9161 51.761059 2856.553467 55.04084 2988.20752 56.000092 2778.538574 56.071819 2991.36377 61.235149 2877.823975 63.992069 2877.539551 64.280998 3483.970459 71.982681 15611.332031 85.018913 16794.070312 86.015663 17865.832031 90.976929 6544.429199 92.230217 3171.025391 92.553787 11515.366211 134.057465 6768.245605 145.853943 4516.810059 152.068054 182873.03125 194.02179 17271.910156 194.097305 3998.494385 198.22171 6968.233887 211.123795 14605.100586 231.467484 3740.32373 239.118744 37417.703125 240.102203 57399.027344 257.072235 18747.542969 257.085602 13749.951172 257.128998 2871842.5 257.185516 18639.412109 257.200409 7144.856934 257.235016 4454.608887 257.302765 5264.029297 269.962921 3804.833252 277.451813 3536.635254 END IONS BEGIN IONS TITLE=CCMSLIB00016352189 PEPMASS=238.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C9H19NO2S2/c1-13-6-3-5-10-8(9(11)12)4-7-14-2/h8,10H,3-7H2,1-2H3,(H,11,12)/t8-/m0/s1 INCHIAUX=RHBYFMFLVNNKTM-QMMMGPOBSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352189 SCANS=9162 50.986328 90117.578125 52.010029 73274.476562 52.580341 84078.5 60.35981 81279.46875 61.011459 1730003.625 61.014381 145059.59375 70.065781 341272.8125 70.487068 90075.09375 72.604973 87762.390625 83.86721 94416.859375 85.302498 98646.1875 87.026787 610111.5625 88.040314 115299.1875 89.042511 36006080.0 89.053726 236144.46875 92.553284 306126.4375 96.08136 269436.28125 101.913033 93278.367188 105.037468 119072.78125 118.068527 325253.0625 128.252487 97188.601562 129.88652 92472.75 133.031769 11908078.0 133.042328 188664.21875 142.085938 148623.625 144.084091 12722000.0 146.645447 100904.554688 190.089539 1685214.125 192.087357 4870421.5 200.809616 123709.945312 238.092712 27930972.0 238.160706 162757.046875 258.673004 108709.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352190 PEPMASS=238.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C9H19NO2S2/c1-13-6-3-5-10-8(9(11)12)4-7-14-2/h8,10H,3-7H2,1-2H3,(H,11,12)/t8-/m0/s1 INCHIAUX=RHBYFMFLVNNKTM-QMMMGPOBSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352190 SCANS=9163 50.973228 78689.867188 51.820709 83846.859375 55.05505 187820.4375 56.05064 112698.367188 59.43684 99341.648438 61.011471 3544789.5 61.014069 91870.3125 70.065872 295980.71875 73.011452 192804.625 75.25428 88416.367188 87.026543 130683.578125 89.020988 101639.945312 89.030891 539797.0625 89.042503 82287040.0 89.051437 506400.59375 89.053848 443955.1875 92.552902 376293.15625 94.722229 95656.054688 96.081337 360677.28125 96.237106 97786.796875 104.053223 2428628.5 104.36557 112720.023438 106.068916 290415.6875 110.656967 104663.789062 127.045319 145463.140625 130.068344 1155391.25 132.102005 123937.59375 133.031738 2457665.25 140.052444 515746.5 144.084045 15924395.0 158.06308 186807.765625 172.079407 178677.703125 176.128326 125853.375 178.071671 17436384.0 188.056107 2550629.25 190.089432 2549009.75 190.102036 78683.679688 192.087799 762246.0 204.104019 138818.046875 206.066574 518262.28125 220.08252 157240.515625 224.497406 101654.273438 238.092682 56230848.0 238.132233 319148.28125 238.142502 471995.53125 238.162628 293956.4375 248.644608 97343.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016352191 PEPMASS=221.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2S/c1-14-7-3-6-11-8(9(12)13)4-2-5-10/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=JHAIXGVMNGXISN-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352191 SCANS=9164 55.162708 1459.255005 55.600948 1818.153076 61.01144 2127.395264 70.06588 93358.5 75.581467 1854.298706 84.081352 1640.203125 88.039574 4449.13623 89.042503 116466.835938 90.045609 6085.543945 90.977303 3245.113037 92.548409 4347.519531 92.554382 3956.098389 106.068871 27531.638672 107.049187 2231.769043 116.070831 238367.5 116.077927 2634.680908 118.065224 6314.519531 121.064888 2673.974609 121.887222 2018.457031 128.069901 2459.701416 129.409454 1847.041504 129.735397 1901.181152 132.08078 4309.495605 155.117462 8124.130859 156.101624 5851.097656 158.062836 2558.718262 158.099701 21263.578125 162.057587 2945.391113 175.087051 3302.263916 180.01265 9018.954102 203.121017 51825.570312 204.085434 2508.775879 204.105164 86090.023438 204.119186 1307.479126 215.350937 2224.12085 221.08609 5980.979004 221.095886 2668.589111 221.131302 157057.5625 221.208481 13631.833008 END IONS BEGIN IONS TITLE=CCMSLIB00016352192 PEPMASS=221.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2S/c1-14-7-3-6-11-8(9(12)13)4-2-5-10/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=JHAIXGVMNGXISN-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352192 SCANS=9165 52.143921 3497.323975 53.46674 3124.439697 60.17955 3824.112305 61.011398 29005.392578 67.002708 5010.871094 67.326691 3889.089844 68.962479 4343.27002 70.065872 293845.4375 71.98278 153269.703125 84.081329 13749.06543 85.013924 8125.084961 85.019058 164034.84375 86.015198 5145.736328 89.042488 1179120.0 90.968887 5925.397461 90.977158 415182.34375 92.549149 9021.000977 105.760048 4528.259277 106.068832 112376.617188 116.064056 6519.873535 116.070824 397537.59375 127.087288 4457.642578 128.070328 29163.441406 149.413986 5439.90625 155.117737 10839.864258 156.101685 79604.289062 157.525665 4567.20459 158.086105 7304.363281 158.089752 4696.577637 158.099655 268298.46875 158.112961 10008.475586 158.96402 22604.037109 175.125458 5428.141113 185.110947 6587.767578 203.121063 667236.3125 204.105087 1363365.375 204.144562 8869.415039 207.95636 17718.90625 221.086258 6091.148438 221.113647 9471.222656 221.131516 416480.1875 221.162888 6294.535645 221.209183 5975.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352193 PEPMASS=221.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O2S/c1-14-7-3-6-11-5-2-4-8(10)9(12)13/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=KLTXGCTUMLQTFH-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352193 SCANS=9166 55.162708 1459.255005 55.600948 1818.153076 61.01144 2127.395264 70.06588 93358.5 75.581467 1854.298706 84.081352 1640.203125 88.039574 4449.13623 89.042503 116466.835938 90.045609 6085.543945 90.977303 3245.113037 92.548409 4347.519531 92.554382 3956.098389 106.068871 27531.638672 107.049187 2231.769043 116.070831 238367.5 116.077927 2634.680908 118.065224 6314.519531 121.064888 2673.974609 121.887222 2018.457031 128.069901 2459.701416 129.409454 1847.041504 129.735397 1901.181152 132.08078 4309.495605 155.117462 8124.130859 156.101624 5851.097656 158.062836 2558.718262 158.099701 21263.578125 162.057587 2945.391113 175.087051 3302.263916 180.01265 9018.954102 203.121017 51825.570312 204.085434 2508.775879 204.105164 86090.023438 204.119186 1307.479126 215.350937 2224.12085 221.08609 5980.979004 221.095886 2668.589111 221.131302 157057.5625 221.208481 13631.833008 END IONS BEGIN IONS TITLE=CCMSLIB00016352194 PEPMASS=221.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O2S/c1-14-7-3-6-11-5-2-4-8(10)9(12)13/h8,11H,2-7,10H2,1H3,(H,12,13) INCHIAUX=KLTXGCTUMLQTFH-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352194 SCANS=9167 52.143921 3497.323975 53.46674 3124.439697 60.17955 3824.112305 61.011398 29005.392578 67.002708 5010.871094 67.326691 3889.089844 68.962479 4343.27002 70.065872 293845.4375 71.98278 153269.703125 84.081329 13749.06543 85.013924 8125.084961 85.019058 164034.84375 86.015198 5145.736328 89.042488 1179120.0 90.968887 5925.397461 90.977158 415182.34375 92.549149 9021.000977 105.760048 4528.259277 106.068832 112376.617188 116.064056 6519.873535 116.070824 397537.59375 127.087288 4457.642578 128.070328 29163.441406 149.413986 5439.90625 155.117737 10839.864258 156.101685 79604.289062 157.525665 4567.20459 158.086105 7304.363281 158.089752 4696.577637 158.099655 268298.46875 158.112961 10008.475586 158.96402 22604.037109 175.125458 5428.141113 185.110947 6587.767578 203.121063 667236.3125 204.105087 1363365.375 204.144562 8869.415039 207.95636 17718.90625 221.086258 6091.148438 221.113647 9471.222656 221.131516 416480.1875 221.162888 6294.535645 221.209183 5975.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352195 PEPMASS=254.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2S/c1-17-9-5-8-14-12(13(15)16)10-11-6-3-2-4-7-11/h2-4,6-7,12,14H,5,8-10H2,1H3,(H,15,16) INCHIAUX=NNKAEFLKUXCVAY-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352195 SCANS=9168 55.05508 12324.782227 61.00906 7524.331543 61.011471 296216.09375 61.014751 7915.280273 63.529362 10938.381836 85.326286 6713.795898 88.039917 18837.230469 89.018661 8093.582031 89.020576 5583.961914 89.030983 41973.992188 89.042511 7046387.5 89.0541 42721.570312 89.060699 11761.21582 89.063744 8494.931641 91.055122 6470.626953 92.548233 11189.383789 92.554268 16249.904297 94.858757 5020.459473 103.054543 49178.394531 105.037323 10289.513672 105.06369 10959.750977 105.070137 92057.25 107.049728 31131.253906 107.057358 5239.437988 120.081352 13129.731445 131.049133 72547.054688 132.080856 54221.273438 134.096375 807530.125 149.060593 13265.270508 160.111862 134158.296875 162.057938 15465.912109 162.091309 17174.675781 178.086029 13295.517578 179.072113 52620.882812 190.08989 12082.262695 206.101837 4349.69873 206.117249 232987.140625 208.11525 2274712.25 254.064941 32572.587891 254.120621 4482652.5 254.175873 29447.703125 254.190918 11205.511719 254.284485 8700.337891 270.169708 5329.075684 END IONS BEGIN IONS TITLE=CCMSLIB00016352196 PEPMASS=204.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2S/c1-13-7-3-6-10-5-2-4-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=RLLXJATZWYKLSW-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352196 SCANS=9169 51.025719 67281.289062 55.055038 32648.300781 61.011429 624979.5 61.01429 56643.398438 67.469772 23151.708984 70.066177 44331.976562 84.081352 305539.84375 89.020813 35376.792969 89.03112 133489.140625 89.042503 23128288.0 89.067032 37744.027344 92.552719 112134.539062 100.076477 90633.171875 128.070618 619871.375 135.336533 28149.597656 156.101791 1720002.75 156.114838 59149.636719 158.099655 5830659.5 158.153854 39731.914062 186.14856 40737.152344 204.03035 37978.0 204.053955 71138.46875 204.06572 225569.3125 204.073517 211540.359375 204.105118 31101450.0 204.136993 163410.796875 204.14476 214250.515625 204.156525 97978.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016352197 PEPMASS=204.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2S/c1-13-7-3-6-10-5-2-4-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=RLLXJATZWYKLSW-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352197 SCANS=9170 51.0257 72926.03125 53.882179 29944.933594 55.528419 29525.646484 58.284309 31039.875 61.011459 679393.3125 70.066322 56298.257812 71.246803 33708.460938 84.081299 299930.8125 89.042503 22591832.0 89.051468 124731.195312 89.053932 143226.53125 89.988853 32824.597656 92.553963 98695.5 100.076073 98167.507812 100.112503 37946.730469 128.070587 670231.125 156.101791 1790909.5 158.099686 5941553.0 158.153976 134695.828125 171.344391 38375.117188 204.053879 72997.445312 204.065506 210323.0625 204.073303 149980.46875 204.105133 31541896.0 204.136826 201207.046875 204.144409 186167.609375 204.157867 223732.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352198 PEPMASS=204.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN1CCCC1C(=O)O INCHI=InChI=1S/C9H17NO2S/c1-13-7-3-6-10-5-2-4-8(10)9(11)12/h8H,2-7H2,1H3,(H,11,12) INCHIAUX=RLLXJATZWYKLSW-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352198 SCANS=9171 51.025719 121206.609375 58.142281 56268.128906 61.01149 1241244.5 61.0144 124212.59375 66.057678 62049.691406 68.099098 55260.25 70.06649 89859.492188 71.068497 67000.507812 80.930321 60446.484375 84.081306 528367.5 89.017906 80160.304688 89.027977 99165.390625 89.042511 43814920.0 89.054047 282036.1875 92.551872 226950.28125 100.076027 136664.046875 128.070602 1482002.25 134.474716 69260.25 143.127335 74995.828125 156.101807 3298872.5 156.114777 160626.234375 158.099701 11226556.0 204.053741 158475.890625 204.065598 426569.15625 204.073273 312730.21875 204.105164 58439008.0 204.136719 314184.3125 204.144775 429957.90625 204.156509 220171.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016352199 PEPMASS=208.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C8H17NO3S/c1-6(10)7(8(11)12)9-4-3-5-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12) INCHIAUX=ZHYNSSDVQJWXAG-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352199 SCANS=9172 50.73106 3210.780518 55.054871 3885.196777 59.832008 3450.849609 61.008541 6215.466797 61.011421 50959.167969 61.625519 3378.605957 66.991562 3436.274902 67.650467 3093.484863 71.523201 3273.120361 71.982773 301501.96875 71.985977 4491.659668 71.986954 5183.999023 75.516724 3387.986816 82.351318 3691.13623 88.076447 5114.971191 89.031273 7167.067871 89.042458 1746599.75 89.053726 10282.111328 90.977058 38224.601562 91.038353 9893.272461 92.553123 4601.924316 110.516144 3988.079346 114.091438 5619.988281 114.308708 3816.29541 116.070717 11637.200195 142.085953 14925.737305 160.096634 26562.564453 162.094452 160842.75 172.078705 13238.763672 180.868805 3947.487061 190.072067 5494.319336 190.089355 144130.21875 207.426971 4284.101074 208.09993 806383.4375 208.115479 13944.946289 END IONS BEGIN IONS TITLE=CCMSLIB00016352200 PEPMASS=293.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2S/c1-20-8-4-7-16-14(15(18)19)9-11-10-17-13-6-3-2-5-12(11)13/h2-3,5-6,10,14,16-17H,4,7-9H2,1H3,(H,18,19) INCHIAUX=XQPTWVGHNMJQJQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352200 SCANS=9173 56.79948 5598.696289 60.04541 30110.4375 61.01149 125674.070312 62.010941 6569.681152 62.015228 12219.205078 67.538094 6791.731934 79.054909 113667.703125 80.058327 67827.945312 81.070633 43730.359375 82.073952 28480.527344 84.081734 14186.167969 88.034943 13771.476562 88.039871 848441.125 89.037621 8487.681641 89.042526 479933.34375 91.054893 9012.806641 94.963188 7143.536133 95.049919 8436.397461 96.137062 7843.915527 102.037727 16676.777344 102.045357 9051.924805 102.05542 16716.259766 106.068863 69815.546875 114.055367 24181.84375 115.054832 11671.623047 117.058281 8676.850586 117.070053 7656.090332 118.065323 107539.460938 121.580856 6557.638184 125.042007 13093.521484 127.057663 84013.0625 128.06102 67161.0 128.070831 38705.101562 129.053955 9426.067383 129.073608 93144.484375 130.067245 13305.733398 130.076706 59651.496094 132.060287 21199.861328 132.080795 2715797.25 133.065018 12845.916016 142.064926 14818.466797 143.073105 22034.427734 144.044235 10035.729492 144.080627 251846.859375 146.059967 1465893.875 148.078568 21556.408203 151.057159 13614.600586 160.076157 20789.388672 162.058167 829602.75 170.059906 84239.109375 175.060959 147290.296875 176.063873 245820.046875 177.076553 401903.625 178.06073 12414.733398 178.079681 633903.9375 179.051956 13089.600586 181.067551 22126.957031 188.070465 3824678.0 188.105087 31901.242188 197.062424 11250.286133 217.087631 10525.045898 227.055496 21290.324219 229.070099 19116.332031 230.079071 8599.856445 231.93071 8246.387695 245.085754 14912.504883 245.136795 9412.282227 247.124207 141318.96875 260.429962 7922.441406 275.058868 36144.894531 293.132324 1484036.5 293.19455 12033.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016352201 PEPMASS=293.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H20N2O2S/c1-20-8-4-7-16-14(15(18)19)9-11-10-17-13-6-3-2-5-12(11)13/h2-3,5-6,10,14,16-17H,4,7-9H2,1H3,(H,18,19) INCHIAUX=XQPTWVGHNMJQJQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352201 SCANS=9174 51.02396 29462.8125 59.411331 26782.957031 60.045212 408453.28125 60.093342 26842.105469 61.01144 185890.296875 66.852257 26317.298828 77.039589 31982.970703 79.227348 27706.654297 88.039848 7616065.5 89.042488 4564055.5 91.055031 47328.882812 92.548363 39157.019531 92.553574 70768.8125 99.215942 26837.513672 101.182854 33893.609375 102.055412 216548.359375 106.068893 719720.0 114.055077 212661.609375 115.054703 120358.148438 116.053383 51183.804688 117.057404 121926.773438 117.070107 60333.175781 118.059227 21076.318359 118.065224 987067.25 119.052673 123544.304688 130.065811 95115.921875 132.054352 77647.21875 132.059906 175500.265625 132.064209 129792.75 132.08075 25363982.0 132.097275 142889.296875 132.10141 185285.453125 132.113022 45268.1875 137.942886 33337.828125 142.065125 188243.265625 143.062317 37462.746094 143.072083 151753.03125 144.044357 103134.078125 144.080658 2757719.75 146.059906 14434507.0 146.078659 72270.804688 146.083435 72798.664062 146.098022 37580.257812 148.078827 190934.8125 160.07547 191325.671875 162.029968 46502.761719 162.058105 7337415.0 170.059906 919300.8125 173.107513 41997.792969 186.826523 38634.851562 188.03508 249665.828125 188.043045 154241.609375 188.070404 35296096.0 188.105423 253425.90625 188.115356 72894.945312 188.125229 48333.867188 188.144638 37094.027344 202.086487 55025.019531 245.128311 76889.507812 247.125977 1488227.0 247.151703 55606.375 256.116028 37389.363281 276.105194 123777.828125 281.460632 31497.105469 293.062714 71055.132812 293.130981 10246115.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352202 PEPMASS=270.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H19NO3S/c1-18-8-2-7-14-12(13(16)17)9-10-3-5-11(15)6-4-10/h3-6,12,14-15H,2,7-9H2,1H3,(H,16,17) INCHIAUX=XTOQRSXKRUFIMM-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352202 SCANS=9175 54.474091 23564.619141 55.055031 69539.53125 58.066059 39731.65625 60.04541 33085.8125 61.011471 1123733.625 61.01405 26814.148438 67.527733 72966.164062 71.772667 26275.001953 74.019638 25081.107422 88.039864 327044.9375 89.027977 41318.347656 89.042503 28286292.0 89.04686 374545.8125 89.053909 186605.703125 89.063904 32214.734375 89.751961 26976.191406 91.054802 57406.855469 92.553963 48163.035156 95.049347 170534.421875 103.054413 42806.910156 106.068863 1693191.5 106.074692 21967.117188 119.040688 65292.464844 119.049332 1298186.5 121.06488 988010.75 123.044144 3145052.25 128.070786 114071.703125 135.067764 57459.515625 137.05986 75281.445312 147.0439 2203864.25 148.075592 165439.0625 150.091248 2868147.0 150.103912 60630.375 165.054489 4303119.0 176.106583 395945.0 177.055939 38678.472656 178.085602 96845.835938 192.689102 29174.335938 194.079834 32649.052734 195.067139 344540.78125 202.088531 83264.695312 204.084061 53942.28125 222.112106 899510.125 224.064819 51165.921875 224.110062 10392356.0 224.236206 73623.0 252.088242 37492.308594 270.115601 22341234.0 270.138245 307736.5 270.161865 137894.0625 270.175995 157971.390625 270.241486 125529.609375 278.273041 29084.324219 281.923096 29016.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016352203 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C9H19NO2S/c1-7(2)8(9(11)12)10-5-4-6-13-3/h7-8,10H,4-6H2,1-3H3,(H,11,12) INCHIAUX=QANYLQMSZJEEAC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352203 SCANS=9176 55.055099 120236.882812 56.050468 112126.179688 60.132408 64186.878906 61.011471 1839035.875 61.014389 142721.6875 67.737411 77593.984375 70.065903 232731.71875 73.011139 111730.921875 74.019073 77115.71875 77.771637 70728.359375 83.086113 159686.9375 86.096992 345434.4375 89.030991 268313.375 89.04248 48167112.0 90.037392 161346.359375 90.046028 94302.1875 91.038223 2381777.5 92.550858 113890.882812 94.488602 73317.40625 96.0812 169596.296875 101.00621 92302.023438 102.037628 236169.203125 104.053162 2404595.25 112.112663 206853.890625 127.045341 116367.390625 128.069916 85818.6875 130.068481 566201.6875 131.088989 672783.875 133.031891 246496.625 140.052902 184440.734375 144.047729 109176.304688 144.075348 283646.78125 144.08403 15059460.0 146.099884 283296.75 150.058243 155774.34375 152.473511 74309.09375 156.101715 146121.375 158.063202 1240585.5 158.117462 268649.03125 160.095718 488964.0625 160.11528 4678391.5 160.128906 119458.492188 178.071655 26832740.0 178.103561 161249.40625 188.056183 600880.0625 206.066666 16372512.0 206.100922 2842715.25 206.120758 5650296.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352204 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C9H19NO2S/c1-7(2)8(9(11)12)10-5-4-6-13-3/h7-8,10H,4-6H2,1-3H3,(H,11,12) INCHIAUX=QANYLQMSZJEEAC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch1_P1_A12.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352204 SCANS=9177 50.450878 56868.1875 52.18259 56948.441406 55.05254 65115.375 55.055168 127590.820312 59.784939 72217.867188 61.011452 2079483.25 61.014359 120930.257812 70.066177 66988.390625 74.018867 77903.34375 84.081459 103525.34375 85.514954 65251.375 86.091637 110966.804688 86.096977 2976065.5 89.042488 56587552.0 89.054062 354962.59375 91.038353 750378.0625 92.551666 398147.15625 104.0532 158247.140625 112.11235 717846.1875 124.603401 76926.265625 130.086411 218083.8125 133.031479 428935.625 150.057892 92730.8125 158.117599 1601180.125 160.087524 188625.984375 160.11528 29653990.0 160.142776 188540.21875 182.180405 81781.851562 206.068695 131174.765625 206.103531 1040955.5625 206.120682 32629860.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352205 PEPMASS=240.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C12H17NO2S/c1-16-9-5-8-13-11(12(14)15)10-6-3-2-4-7-10/h2-4,6-7,11,13H,5,8-9H2,1H3,(H,14,15) INCHIAUX=QVQDASOCJCEMAM-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352205 SCANS=9178 61.011341 132558.4375 63.191051 22641.921875 66.330513 25363.103516 87.026848 218110.828125 89.042542 227097.0 91.054512 32034.810547 92.553032 58111.621094 96.87085 25628.841797 104.053047 100486.859375 105.070236 492321.15625 107.048927 24565.041016 119.049622 43951.015625 119.08551 29488.544922 129.069962 237244.765625 131.048782 27583.257812 135.04393 66769.882812 137.059647 650561.0 145.06456 124101.375 146.097397 50452.800781 147.044037 288465.0 147.080276 229283.875 149.05986 285667.59375 151.063248 25595.201172 157.064697 641034.375 160.052078 118710.359375 161.059601 55253.015625 163.062668 60455.386719 163.075317 250052.890625 164.070419 191511.421875 166.086151 262289.71875 174.091339 106180.125 175.075256 5577470.0 178.096863 35307.355469 185.781052 25906.488281 192.101746 4866451.5 194.099792 202139.96875 197.064743 33674.5625 208.108261 54434.859375 223.078644 561433.0625 223.823273 25852.296875 240.054703 65621.273438 240.104996 9969911.0 240.170364 43064.9375 240.233597 39625.789062 244.994781 24520.015625 252.919846 27469.958984 END IONS BEGIN IONS TITLE=CCMSLIB00016352206 PEPMASS=315.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C13H18N2O5S/c1-21-6-2-5-14-10(13(17)18)7-9-3-4-12(16)11(8-9)15(19)20/h3-4,8,10,14,16H,2,5-7H2,1H3,(H,17,18)/t10-/m0/s1 INCHIAUX=XUCUKBOYZBGXRL-JTQLQIEISA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352206 SCANS=9179 51.909962 3617.139893 61.011509 145657.140625 89.042526 2593993.0 89.053787 17691.220703 92.548012 11236.138672 92.554283 14426.257812 104.856117 4717.955566 105.069939 5513.298828 110.113037 9053.196289 121.06469 9151.251953 128.075195 4796.348633 134.096664 11003.173828 135.100266 8179.617676 144.081314 33715.175781 155.170074 9190.412109 161.106125 8026.850098 164.034027 9832.205078 166.049637 63688.304688 168.028915 27572.529297 187.086288 11302.429688 193.060501 16043.801758 195.07637 193964.625 210.039169 8084.995605 211.070663 8361.50293 221.091507 74174.585938 251.084412 7072.130371 267.097198 93870.039062 269.095184 342055.1875 315.100494 1171452.5 315.162537 58130.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016352207 PEPMASS=279.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 17) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCSC)c2c1 INCHI=InChI=1S/C15H22N2OS/c1-18-13-4-5-15-14(10-13)12(11-17-15)6-8-16-7-3-9-19-2/h4-5,10-11,16-17H,3,6-9H2,1-2H3 INCHIAUX=MSRWAAVQILYJLQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:770 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352207 SCANS=9180 57.657349 23836.814453 61.01144 83004.101562 66.817139 22847.794922 69.931152 29165.685547 79.054878 158679.65625 80.058228 138311.859375 82.073807 27262.742188 86.213837 24458.517578 89.042717 122463.5 91.353043 22350.169922 92.550583 206711.015625 116.071159 31582.341797 118.068657 1580168.75 124.450851 27646.943359 127.05764 124151.640625 128.061371 129775.828125 131.072739 31503.695312 143.072693 87759.632812 144.080902 225979.90625 144.786697 27359.890625 148.07637 239885.109375 151.241058 24503.380859 156.100601 31628.652344 159.067535 266718.28125 160.075623 30724.525391 162.091217 1829733.25 162.10141 36702.203125 162.105286 39441.703125 174.091232 13422603.0 174.122009 81117.492188 175.061066 282483.375 176.064331 488195.1875 177.076447 44851.519531 193.270004 28055.185547 220.117645 43705.007812 231.123947 73987.5 262.12851 50608.378906 279.126068 742570.1875 279.152588 2215343.25 279.177399 21560.953125 280.139343 62882.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016352208 PEPMASS=279.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 17) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCSC)c2c1 INCHI=InChI=1S/C15H22N2OS/c1-18-13-4-5-15-14(10-13)12(11-17-15)6-8-16-7-3-9-19-2/h4-5,10-11,16-17H,3,6-9H2,1-2H3 INCHIAUX=MSRWAAVQILYJLQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:5387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352208 SCANS=9181 52.241299 3990.036377 53.136421 3950.222656 56.07206 3817.141357 57.070808 29957.826172 60.706921 3629.513916 73.74604 4005.552979 84.500923 4144.499023 89.042557 5760.030273 91.054451 7219.339355 92.549156 11937.597656 92.555382 8066.132324 118.068642 56778.152344 119.685181 4026.161621 133.996735 4354.154785 148.075882 4574.745117 149.023254 510483.03125 159.067871 17431.722656 162.091034 72196.71875 167.033844 14838.698242 174.091217 558528.5625 205.086243 8255.060547 219.056381 4388.311523 223.096558 4484.57959 279.093781 25348.972656 279.151794 106800.054688 299.775085 4467.248047 END IONS BEGIN IONS TITLE=CCMSLIB00016352209 PEPMASS=279.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 17) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCSC)c2c1 INCHI=InChI=1S/C15H22N2OS/c1-18-13-4-5-15-14(10-13)12(11-17-15)6-8-16-7-3-9-19-2/h4-5,10-11,16-17H,3,6-9H2,1-2H3 INCHIAUX=MSRWAAVQILYJLQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352209 SCANS=9182 52.044899 14276.854492 57.015072 15693.325195 59.921139 21113.554688 70.201508 19231.417969 73.468353 14978.586914 83.585419 17455.433594 87.668083 19292.910156 89.042778 97481.695312 92.553299 32047.947266 105.069977 30197.681641 115.054123 20484.613281 118.068779 1707533.5 118.0756 23677.8125 121.065292 90044.601562 122.068558 20230.398438 130.064804 24882.480469 131.073685 21669.914062 143.07283 93291.132812 144.0811 19936.929688 148.075577 173875.15625 159.067917 255336.03125 162.091263 2004385.125 174.059509 102929.835938 174.091293 14657690.0 174.122406 94546.8125 177.356735 21860.742188 279.152252 2235704.75 279.251465 61709.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016352210 PEPMASS=279.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 17) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCCSC)c2c1 INCHI=InChI=1S/C15H22N2OS/c1-18-13-4-5-15-14(10-13)12(11-17-15)6-8-16-7-3-9-19-2/h4-5,10-11,16-17H,3,6-9H2,1-2H3 INCHIAUX=MSRWAAVQILYJLQ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:5401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352210 SCANS=9183 50.854721 3451.195801 56.48127 3529.662842 57.070721 10632.113281 57.143002 3844.068848 85.3255 3665.069824 89.042603 7709.462402 92.549294 9398.396484 92.554283 6991.060547 94.880287 4629.482422 101.503639 4327.1875 109.205437 4463.482422 118.06871 185236.21875 134.095383 5655.08252 144.080521 4550.540039 148.075287 20521.835938 148.13768 4274.723145 149.01088 6802.983887 149.0233 219038.0625 149.035553 5718.436523 159.068298 8297.893555 162.091232 173828.234375 174.091278 1299378.125 174.121994 6208.024414 189.239624 4758.704102 222.944962 4370.824219 245.594589 4432.42041 279.091858 12819.441406 279.127319 9260.256836 279.152252 276954.875 279.178406 5299.970215 END IONS BEGIN IONS TITLE=CCMSLIB00016352211 PEPMASS=219.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCCNC(=N)N INCHI=InChI=1S/C9H22N4S/c1-14-8-4-6-12-5-2-3-7-13-9(10)11/h12H,2-8H2,1H3,(H4,10,11,13) INCHIAUX=BWPBEIPBWVFCAK-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352211 SCANS=9184 54.452839 41637.957031 58.665588 45974.210938 60.056499 382165.28125 61.0116 129667.867188 62.806759 45543.976562 63.886002 39290.605469 72.081573 879003.3125 84.081528 170778.421875 89.042519 4948932.5 89.546829 47379.210938 92.550194 240387.921875 97.07653 727420.9375 111.102859 63620.867188 112.112389 613782.5 114.086357 87283.09375 114.102852 14377936.0 130.736084 53618.40625 160.087906 145357.125 160.115341 19054698.0 160.143143 118343.648438 177.14209 66988.390625 202.137451 548524.5 219.16362 10448731.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352212 PEPMASS=219.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(=N)NCCCCN INCHI=InChI=1S/C9H22N4S/c1-14-8-4-7-13-9(11)12-6-3-2-5-10/h2-8,10H2,1H3,(H3,11,12,13) INCHIAUX=DEVSOGHZQYGZLY-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352212 SCANS=9185 54.452839 41637.957031 58.665588 45974.210938 60.056499 382165.28125 61.0116 129667.867188 62.806759 45543.976562 63.886002 39290.605469 72.081573 879003.3125 84.081528 170778.421875 89.042519 4948932.5 89.546829 47379.210938 92.550194 240387.921875 97.07653 727420.9375 111.102859 63620.867188 112.112389 613782.5 114.086357 87283.09375 114.102852 14377936.0 130.736084 53618.40625 160.087906 145357.125 160.115341 19054698.0 160.143143 118343.648438 177.14209 66988.390625 202.137451 548524.5 219.16362 10448731.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352213 PEPMASS=265.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O3S/c1-17-6-2-4-12-7(8(14)15)3-5-16-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13)/t7-/m0/s1 INCHIAUX=RLJLATJSARGNJB-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352213 SCANS=9186 56.666069 9070.429688 58.040668 18054.052734 60.056381 15173.416016 61.011398 19537.849609 69.714951 9381.583984 70.066017 49361.914062 72.045128 138925.921875 72.081421 68609.273438 74.06073 18537.392578 76.051323 149391.65625 88.039749 17716.466797 89.042519 388982.8125 92.548973 11948.570312 92.554176 10045.787109 93.274673 9765.152344 96.081268 20934.007812 99.295326 9185.317383 111.426086 10438.389648 116.081993 92516.953125 118.050049 1159189.75 120.929298 9254.301758 122.071198 44004.492188 134.289062 9108.485352 142.086151 14641.06543 144.084076 1646359.25 146.099701 10554.664062 160.071518 3461426.75 160.099014 24589.876953 162.093887 17426.75 177.076126 59203.6875 190.071915 15107.198242 190.089432 384388.15625 197.037598 21332.546875 206.084213 25475.28125 215.536606 12521.318359 219.126617 32434.283203 247.121613 17649.882812 248.149338 56727.453125 265.132568 1690881.125 265.17749 73022.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016352214 PEPMASS=287.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O3S/c1-17-6-2-4-12-7(8(14)15)3-5-16-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13)/t7-/m0/s1 INCHIAUX=RLJLATJSARGNJB-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352214 SCANS=9187 51.765541 2937.346191 53.995289 3177.860596 61.011398 6242.126465 74.312508 3501.382324 74.92614 3764.133789 79.054832 14103.638672 80.058151 6200.841797 83.061028 7179.258301 92.552589 5506.875488 96.042297 15978.557617 98.032944 13985.272461 110.021393 6713.604004 110.057747 7470.461426 124.087387 6438.281738 125.091179 6505.04541 127.057564 16778.289062 128.061508 9286.007812 128.772797 4213.926758 134.032547 22850.882812 137.599075 4188.021973 138.082901 10872.670898 138.17482 4180.583984 140.031708 142667.734375 140.042679 4497.037598 142.159103 5856.555176 150.091354 4962.043945 152.043228 28854.158203 152.068481 4248.247559 164.042297 6729.372559 175.060776 21403.748047 176.063904 27072.560547 182.040268 3399.427246 182.053467 304574.90625 185.047928 8253.532227 189.564987 4124.72998 194.460892 5350.132324 212.071457 47555.085938 226.084808 4449.637695 227.081772 60992.953125 243.125244 10847.515625 246.113495 19281.212891 269.104187 21092.59375 270.087891 6617.755371 287.114594 706113.5 287.143524 125200.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016352215 PEPMASS=265.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N4O3S/c1-17-6-2-4-12-9(11)13-16-5-3-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1 INCHIAUX=NTDTWOUVASSYPZ-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352215 SCANS=9188 56.666069 9070.429688 58.040668 18054.052734 60.056381 15173.416016 61.011398 19537.849609 69.714951 9381.583984 70.066017 49361.914062 72.045128 138925.921875 72.081421 68609.273438 74.06073 18537.392578 76.051323 149391.65625 88.039749 17716.466797 89.042519 388982.8125 92.548973 11948.570312 92.554176 10045.787109 93.274673 9765.152344 96.081268 20934.007812 99.295326 9185.317383 111.426086 10438.389648 116.081993 92516.953125 118.050049 1159189.75 120.929298 9254.301758 122.071198 44004.492188 134.289062 9108.485352 142.086151 14641.06543 144.084076 1646359.25 146.099701 10554.664062 160.071518 3461426.75 160.099014 24589.876953 162.093887 17426.75 177.076126 59203.6875 190.071915 15107.198242 190.089432 384388.15625 197.037598 21332.546875 206.084213 25475.28125 215.536606 12521.318359 219.126617 32434.283203 247.121613 17649.882812 248.149338 56727.453125 265.132568 1690881.125 265.17749 73022.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016352216 PEPMASS=287.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N4O3S/c1-17-6-2-4-12-9(11)13-16-5-3-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1 INCHIAUX=NTDTWOUVASSYPZ-ZETCQYMHSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352216 SCANS=9189 51.765541 2937.346191 53.995289 3177.860596 61.011398 6242.126465 74.312508 3501.382324 74.92614 3764.133789 79.054832 14103.638672 80.058151 6200.841797 83.061028 7179.258301 92.552589 5506.875488 96.042297 15978.557617 98.032944 13985.272461 110.021393 6713.604004 110.057747 7470.461426 124.087387 6438.281738 125.091179 6505.04541 127.057564 16778.289062 128.061508 9286.007812 128.772797 4213.926758 134.032547 22850.882812 137.599075 4188.021973 138.082901 10872.670898 138.17482 4180.583984 140.031708 142667.734375 140.042679 4497.037598 142.159103 5856.555176 150.091354 4962.043945 152.043228 28854.158203 152.068481 4248.247559 164.042297 6729.372559 175.060776 21403.748047 176.063904 27072.560547 182.040268 3399.427246 182.053467 304574.90625 185.047928 8253.532227 189.564987 4124.72998 194.460892 5350.132324 212.071457 47555.085938 226.084808 4449.637695 227.081772 60992.953125 243.125244 10847.515625 246.113495 19281.212891 269.104187 21092.59375 270.087891 6617.755371 287.114594 706113.5 287.143524 125200.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016352217 PEPMASS=242.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO2S/c1-16-8-2-6-13-7-5-10-3-4-11(14)12(15)9-10/h3-4,9,13-15H,2,5-8H2,1H3 INCHIAUX=MJMMNXRWAQUEMA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352217 SCANS=9190 54.440922 80629.34375 57.892132 67836.328125 61.011459 320395.0 67.459991 81605.21875 68.231003 78429.234375 89.042526 13873149.0 91.054817 1213620.25 92.553711 289057.625 106.068817 3440584.25 109.065079 229588.90625 118.068497 901022.9375 119.049393 1487550.375 137.059647 34659836.0 137.08136 202350.96875 146.467728 87507.460938 194.117599 827273.25 234.336075 102772.132812 240.105042 108004.257812 242.120636 32473072.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352218 PEPMASS=242.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO2S/c1-16-8-2-6-13-7-5-10-3-4-11(14)12(15)9-10/h3-4,9,13-15H,2,5-8H2,1H3 INCHIAUX=MJMMNXRWAQUEMA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352218 SCANS=9191 53.65971 3706.890137 55.055061 9655.102539 57.558472 4096.973633 60.541458 5203.260254 61.011501 12864.001953 63.006969 9336.688477 65.396683 3725.588623 67.1437 3525.646973 73.098953 4398.899902 74.480362 4148.973633 75.027191 4234.97168 79.054848 4970.984375 81.492844 3809.835449 83.060966 194852.109375 83.066032 9549.40332 83.086037 42297.488281 89.04248 222293.09375 89.048111 9120.24707 90.045776 13518.860352 91.038292 201911.578125 91.054771 13717.337891 92.549507 9484.473633 92.555443 7869.28125 95.060783 63432.511719 103.057793 17325.935547 105.03746 4081.848389 106.068817 65200.460938 107.049248 17641.648438 108.064667 21277.767578 112.087181 19267.275391 112.112297 63238.21875 118.068947 9358.380859 119.049248 22603.429688 120.080887 8083.888184 121.064934 56659.5625 124.086723 5225.160645 131.068588 8695.770508 131.073822 5863.820801 131.088898 522413.8125 131.099304 6429.828613 135.034729 5782.181641 135.044037 75105.054688 135.053497 8576.224609 136.047211 6897.175781 137.050369 14754.705078 137.059586 441350.6875 146.096664 4541.312012 148.115005 8929.224609 160.095123 20205.246094 160.115417 102154.507812 192.101746 11518.602539 192.150497 4429.149902 194.101852 5301.394531 194.118225 10664.608398 194.164703 11750.953125 196.093887 50619.617188 214.180145 4746.203125 240.152924 7210.956543 242.100372 91927.984375 242.120743 432461.4375 242.168335 1652101.375 242.234512 4977.570312 242.247528 5849.36377 242.2836 36841.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016352219 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCC(=O)O INCHI=InChI=1S/C8H17NO2S/c1-12-7-3-6-9-5-2-4-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=IJVGRNVGVWXYTC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352219 SCANS=9192 50.066189 76398.71875 50.078819 71958.5625 56.050308 493504.40625 57.07074 794933.5625 59.93058 75476.953125 73.011414 197357.546875 74.040192 76794.117188 89.042549 431180.5625 90.037743 14572835.0 92.548439 182510.5 92.553963 168524.171875 118.032333 4979279.5 119.016289 306858.375 132.487167 105941.421875 136.042603 8698051.0 146.09967 2841051.5 174.094131 151220.40625 175.025482 93656.96875 175.094589 212870.25 192.105087 15054137.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352220 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCCC(=O)O INCHI=InChI=1S/C8H17NO2S/c1-12-7-3-6-9-5-2-4-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=IJVGRNVGVWXYTC-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:877 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352220 SCANS=9193 55.054981 26518.480469 58.06588 25397.1875 61.008381 27960.755859 61.01149 415515.65625 70.066353 23766.632812 77.367554 18655.65625 87.039131 27548.761719 87.044662 1752497.875 89.031036 94317.695312 89.042526 13866162.0 89.054077 85270.6875 89.057129 31455.185547 90.038109 48508.476562 92.552994 50297.050781 98.060478 632445.4375 105.070236 783224.9375 105.222397 20703.019531 106.068771 392252.84375 116.070847 64854.609375 118.032242 33295.175781 122.096603 570157.125 126.084396 56845.53125 126.091438 3044598.75 131.255386 20294.201172 132.83963 22336.369141 136.043167 40964.964844 144.101929 719927.1875 154.346802 23573.884766 174.095154 115973.875 175.094757 426187.90625 192.06868 99559.875 192.105133 15891996.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352221 PEPMASS=200.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3S/c1-13-6-2-4-10-5-3-9-7-11-8-12-9/h7-8,10H,2-6H2,1H3,(H,11,12) INCHIAUX=IZLNNZGADPRPFA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352221 SCANS=9194 53.92429 350450.125 60.617451 361855.28125 61.011391 1275153.875 61.290279 382838.28125 75.382683 368757.8125 83.060951 36893040.0 83.065178 648837.125 89.042488 43263304.0 89.047096 645289.1875 90.97718 886503.25 92.553413 500655.28125 95.060837 13037734.0 97.558929 456640.90625 102.919052 414615.3125 106.068703 1297626.375 118.068703 6732342.5 124.086792 938718.8125 127.818764 412636.96875 140.581345 459929.46875 152.118332 2498307.0 159.55864 444487.40625 200.082916 1076776.5 200.121414 162889568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352222 PEPMASS=200.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3S/c1-13-6-2-4-10-5-3-9-7-11-8-12-9/h7-8,10H,2-6H2,1H3,(H,11,12) INCHIAUX=IZLNNZGADPRPFA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352222 SCANS=9195 50.776791 6809.180664 61.01144 39552.03125 63.166279 7415.928223 64.575287 8500.18457 65.321899 8066.282227 68.598907 8132.921875 70.065964 9946.355469 73.943123 7274.102051 74.378769 7358.987793 75.768387 7275.433594 82.729683 8869.834961 83.061012 1157209.125 89.042526 1382171.0 92.551033 42888.085938 95.060837 360724.375 106.068901 36895.339844 118.068733 203998.796875 124.086929 14572.704102 132.368759 9107.800781 143.063721 8478.228516 144.056 12092.69043 150.102524 18653.976562 152.118225 94351.0 156.084015 15650.454102 198.105698 8939.756836 200.05043 9653.614258 200.083893 28450.308594 200.091797 135992.140625 200.121506 5565436.0 200.151215 9333.320312 200.161285 54461.875 200.236679 46254.15625 219.316208 8996.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016352223 PEPMASS=200.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3S/c1-13-6-2-4-10-5-3-9-7-11-8-12-9/h7-8,10H,2-6H2,1H3,(H,11,12) INCHIAUX=IZLNNZGADPRPFA-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352223 SCANS=9196 57.027149 891044.125 61.011471 3233182.25 78.630867 1030368.3125 80.329117 940369.0625 83.060997 105358840.0 83.065392 1366757.875 83.068207 1587670.75 84.826218 901008.0625 89.042526 128448160.0 89.047363 2094755.875 90.613853 885596.3125 92.55117 1663729.625 95.05497 2139678.5 95.060806 34796500.0 100.119438 897067.4375 106.068604 3404093.75 118.06871 21205580.0 148.435318 1068075.125 150.102997 2283840.0 152.117859 7592641.5 188.074249 1062110.75 200.121475 484055872.0 200.151016 1680770.5 200.160248 3886695.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352224 PEPMASS=277.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2S/c1-18-8-4-7-14-9(10(16)17)5-2-3-6-15-11(12)13/h9,14H,2-8H2,1H3,(H,16,17)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=YJGIWLJSFJALFK-VIFPVBQESA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352224 SCANS=9197 54.577389 21041.029297 60.0564 71877.4375 61.011551 23638.027344 61.343639 22490.048828 61.37458 19603.542969 67.406921 25374.769531 68.09597 21213.373047 79.817993 21948.634766 84.076317 43359.832031 84.081413 747543.8125 86.096977 140307.453125 89.04248 1327347.625 89.048111 55609.1875 92.552048 25248.388672 98.09684 50336.925781 99.092262 40898.507812 105.07 182870.125 106.067596 38736.722656 106.073502 101975.226562 109.076172 49409.0625 111.092079 60205.042969 112.076103 128248.414062 126.102562 347296.5625 126.127792 63454.621094 127.086517 296927.09375 128.118286 511744.40625 130.085571 28684.863281 136.086121 30878.703125 144.113098 3829209.5 151.820251 24892.341797 154.097519 149296.0 170.118103 34829.667969 172.107254 113433.625 172.115402 155248.109375 174.116119 35168.539062 174.130981 516523.625 199.12558 59025.300781 214.137451 56790.429688 216.152664 205831.03125 217.136581 516257.625 218.120712 509308.9375 233.179672 184070.734375 235.147537 78012.835938 237.139313 23513.048828 249.122818 24593.371094 259.158508 83738.632812 260.116669 40636.710938 260.142517 516902.71875 277.106934 67922.1875 277.169037 11250081.0 277.268677 132024.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016352225 PEPMASS=299.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O2S/c1-18-8-4-7-14-9(10(16)17)5-2-3-6-15-11(12)13/h9,14H,2-8H2,1H3,(H,16,17)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=YJGIWLJSFJALFK-VIFPVBQESA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352225 SCANS=9198 50.425869 3508.358154 51.417191 3269.268066 53.916851 3640.365479 71.982529 6203.756348 73.378067 4265.993652 86.015343 10119.917969 89.042908 4662.308105 90.977142 9667.335938 92.553047 6416.730469 104.992828 8574.955078 108.47998 4585.875 149.068695 23329.878906 150.09996 6122.026855 152.067917 8988.714844 166.09494 144642.640625 174.491714 5140.168945 176.079269 179502.0625 176.092117 4830.377441 176.094376 8483.760742 177.076263 12469.950195 178.079117 10658.985352 194.089966 4768.217773 233.13501 5587.00293 239.118942 31380.203125 240.102722 44797.804688 253.145767 27139.400391 255.161102 6998.822754 257.129028 30651.505859 264.114258 6280.944824 281.140228 57731.011719 282.124451 67373.3125 299.078827 6415.074219 299.150391 952083.625 299.220795 6277.242676 END IONS BEGIN IONS TITLE=CCMSLIB00016352226 PEPMASS=277.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O2S/c1-18-8-4-7-15-11(13)14-6-3-2-5-9(12)10(16)17/h9H,2-8,12H2,1H3,(H,16,17)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=VHZAISHKDULSPR-VIFPVBQESA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352226 SCANS=9199 54.577389 21041.029297 60.0564 71877.4375 61.011551 23638.027344 61.343639 22490.048828 61.37458 19603.542969 67.406921 25374.769531 68.09597 21213.373047 79.817993 21948.634766 84.076317 43359.832031 84.081413 747543.8125 86.096977 140307.453125 89.04248 1327347.625 89.048111 55609.1875 92.552048 25248.388672 98.09684 50336.925781 99.092262 40898.507812 105.07 182870.125 106.067596 38736.722656 106.073502 101975.226562 109.076172 49409.0625 111.092079 60205.042969 112.076103 128248.414062 126.102562 347296.5625 126.127792 63454.621094 127.086517 296927.09375 128.118286 511744.40625 130.085571 28684.863281 136.086121 30878.703125 144.113098 3829209.5 151.820251 24892.341797 154.097519 149296.0 170.118103 34829.667969 172.107254 113433.625 172.115402 155248.109375 174.116119 35168.539062 174.130981 516523.625 199.12558 59025.300781 214.137451 56790.429688 216.152664 205831.03125 217.136581 516257.625 218.120712 509308.9375 233.179672 184070.734375 235.147537 78012.835938 237.139313 23513.048828 249.122818 24593.371094 259.158508 83738.632812 260.116669 40636.710938 260.142517 516902.71875 277.106934 67922.1875 277.169037 11250081.0 277.268677 132024.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016352227 PEPMASS=299.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-(methylthio)propanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O2S/c1-18-8-4-7-15-11(13)14-6-3-2-5-9(12)10(16)17/h9H,2-8,12H2,1H3,(H,16,17)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=VHZAISHKDULSPR-VIFPVBQESA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352227 SCANS=9200 50.425869 3508.358154 51.417191 3269.268066 53.916851 3640.365479 71.982529 6203.756348 73.378067 4265.993652 86.015343 10119.917969 89.042908 4662.308105 90.977142 9667.335938 92.553047 6416.730469 104.992828 8574.955078 108.47998 4585.875 149.068695 23329.878906 150.09996 6122.026855 152.067917 8988.714844 166.09494 144642.640625 174.491714 5140.168945 176.079269 179502.0625 176.092117 4830.377441 176.094376 8483.760742 177.076263 12469.950195 178.079117 10658.985352 194.089966 4768.217773 233.13501 5587.00293 239.118942 31380.203125 240.102722 44797.804688 253.145767 27139.400391 255.161102 6998.822754 257.129028 30651.505859 264.114258 6280.944824 281.140228 57731.011719 282.124451 67373.3125 299.078827 6415.074219 299.150391 952083.625 299.220795 6277.242676 END IONS BEGIN IONS TITLE=CCMSLIB00016352228 PEPMASS=220.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-14-4-2-3-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13) INCHIAUX=PAPCMUUQSYAGQX-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352228 SCANS=9201 59.050018 169471.453125 59.053001 8509.444336 61.01152 18859.013672 61.01424 3840.596436 73.36129 3776.983887 75.026833 5899.166504 77.941849 3206.588623 88.022087 5364.763672 89.037292 7128.661621 89.042519 118732.609375 90.037643 6027.626953 92.5495 6288.952637 92.554337 6155.312988 100.039162 5680.686523 101.042198 10087.827148 102.055298 8717.763672 105.070213 23047.777344 116.053062 36419.457031 116.070747 3961.299561 116.106956 7166.401367 128.070526 7476.257324 131.24794 3669.61499 142.068909 9166.100586 144.011047 15840.18457 144.047302 11398.914062 160.097031 6169.882324 161.079758 4101.859375 162.044128 7277.652832 162.058182 264353.125 162.080536 10031.337891 172.042435 142508.15625 174.040543 8028.259766 174.094482 8597.02832 174.13063 31598.162109 174.147919 9702.607422 175.236267 3701.0354 176.128235 5587.835938 188.073898 131146.15625 192.01445 9019.330078 202.142944 7491.305664 203.086639 4861.154297 220.024033 7904.506348 220.045868 187874.53125 220.062271 4974.600586 220.068588 5766.467773 220.08313 5675.356445 220.099976 320841.40625 220.135513 44093.902344 220.154495 46869.785156 220.205765 107873.914062 220.23703 4338.731934 END IONS BEGIN IONS TITLE=CCMSLIB00016352229 PEPMASS=220.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-14-4-2-3-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13) INCHIAUX=PAPCMUUQSYAGQX-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1548 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352229 SCANS=9202 52.4744 13315.429688 53.900761 12072.844727 55.024269 14141.550781 56.715149 10892.347656 60.443829 13969.530273 61.011471 169841.03125 66.932297 11846.613281 72.081596 16892.53125 86.060829 14230.571289 89.042526 6336032.5 89.053802 49329.421875 90.045898 51920.816406 92.548561 14356.576172 92.553192 24528.580078 100.076019 77192.960938 101.359329 13330.483398 114.102837 125910.75 115.100037 13027.791992 115.106277 116373.945312 128.070892 21019.607422 130.020157 13428.851562 142.414917 11463.672852 144.065491 131664.203125 156.084015 116472.28125 160.11557 64152.695312 161.078415 16071.722656 161.118896 273307.25 162.059601 27067.658203 162.08226 25336.587891 168.056961 14657.516602 172.096573 423711.3125 174.079407 14368.165039 174.09465 661462.125 174.105835 14917.819336 174.110123 23722.503906 203.086014 98526.125 212.433731 13483.456055 215.207336 13018.96582 220.100037 7904409.5 220.166473 168364.46875 220.205612 51309.320312 226.14975 13084.774414 END IONS BEGIN IONS TITLE=CCMSLIB00016352230 PEPMASS=242.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-14-4-2-3-10-6-7(11)5-8(10)9(12)13/h7-8,11H,2-6H2,1H3,(H,12,13) INCHIAUX=PAPCMUUQSYAGQX-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352230 SCANS=9203 55.05521 10556.598633 60.541431 7955.412109 61.011459 13060.472656 62.06863 5322.775879 63.30587 5206.966309 67.413727 5654.043457 72.400887 5414.708984 83.061012 299608.6875 83.08609 70615.5625 92.551811 9458.598633 95.06086 115010.84375 99.244423 7068.129883 111.650581 6830.098633 112.087273 38255.007812 112.112419 97306.023438 121.056602 13274.402344 121.064934 142620.5 124.271896 6606.348145 131.088959 821932.8125 131.096481 16064.397461 136.112762 6720.121582 148.115936 11704.822266 150.0802 8297.879883 160.095596 14546.460938 160.115265 167935.28125 160.127609 12558.670898 194.16478 30181.292969 196.075912 10981.295898 242.061783 11795.251953 242.082016 773225.6875 242.16832 2683969.5 242.28334 12774.654297 END IONS BEGIN IONS TITLE=CCMSLIB00016352231 PEPMASS=220.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C10H21NO2S/c1-8(2)7-9(10(12)13)11-5-4-6-14-3/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=WNPVRIIVAPJBRN-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352231 SCANS=9204 55.033562 6214.562012 55.055031 7399.327148 56.53347 5845.856934 59.284451 6145.014648 61.011478 147882.640625 75.225967 5744.734863 86.318779 6111.338379 88.040123 16512.830078 89.030937 28593.634766 89.042526 3858192.75 89.053787 24330.490234 89.057098 9147.316406 92.550369 49174.722656 100.11248 107590.546875 102.970253 5637.344727 105.07029 23736.960938 106.07386 7316.507812 123.077538 5993.593262 123.099991 9715.104492 125.79982 6366.459961 126.127991 66980.382812 131.656418 7425.239258 172.11879 4829.82666 172.13295 137294.03125 172.146912 11376.368164 174.131058 2038143.5 184.528549 6529.538574 220.136398 2486945.5 220.180695 9521.880859 220.205261 69452.289062 220.240067 8670.464844 226.25145 9677.87207 END IONS BEGIN IONS TITLE=CCMSLIB00016352232 PEPMASS=228.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H17NO3S2/c1-8(4-3-6-12-2)5-7-13(9,10)11/h3-7H2,1-2H3,(H,9,10,11) INCHIAUX=NYPXXUNZGCXMHO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:5402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352232 SCANS=9205 61.01144 4010.094727 61.75008 3401.482178 62.22596 3642.739258 62.749168 3222.713623 62.836079 3443.293945 65.289757 3647.732422 78.934769 3369.492432 89.042503 167768.015625 91.037987 6593.998047 92.549332 8024.122559 92.55426 5555.689453 95.085892 3873.538818 105.070427 19615.962891 107.049393 45031.523438 116.952057 20594.253906 117.069687 9659.298828 117.959549 12160.275391 117.980133 3987.079834 118.967781 17173.703125 119.975388 69236.398438 121.06498 20376.724609 122.096588 47158.25 133.080734 4380.915527 134.962173 13706.389648 135.969681 10019.833008 141.983475 15497.335938 142.991241 11909.529297 144.065613 9736.822266 145.954391 10672.414062 163.964859 126694.351562 180.068954 10669.330078 181.975082 24985.369141 182.189484 4441.569336 186.980835 10754.307617 204.274246 3986.56958 214.443405 3979.139893 223.20166 3660.470215 228.072037 94943.578125 228.138229 8129.115723 228.158783 63885.566406 228.195755 12589.610352 228.232468 11798.279297 228.268417 40907.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352233 PEPMASS=228.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H17NO3S2/c1-8(4-3-6-12-2)5-7-13(9,10)11/h3-7H2,1-2H3,(H,9,10,11) INCHIAUX=NYPXXUNZGCXMHO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352233 SCANS=9206 54.49398 19953.75 57.977489 20679.326172 61.011398 79055.625 87.444656 27046.328125 89.042519 2014232.125 89.04718 35228.5625 89.050743 34972.234375 90.977112 75938.28125 92.549667 68049.867188 117.073776 40373.921875 125.978203 25725.240234 152.037354 83498.875 180.068954 118474.765625 182.37944 31894.052734 228.049057 60451.25 228.072006 1593741.25 228.151917 134684.15625 244.523071 28522.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016352234 PEPMASS=250.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C7H17NO3S2/c1-8(4-3-6-12-2)5-7-13(9,10)11/h3-7H2,1-2H3,(H,9,10,11) INCHIAUX=NYPXXUNZGCXMHO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352234 SCANS=9207 58.952702 15482.224609 59.6581 14358.039062 61.011459 26143.117188 89.042526 1459597.375 89.047523 18904.804688 90.135536 16394.142578 92.421532 16846.695312 92.547981 35402.664062 92.554268 63956.671875 94.996048 15104.460938 99.097321 17192.798828 105.206017 19894.990234 115.049843 16261.75293 130.977219 34297.1875 142.066147 19221.804688 146.099731 325914.78125 174.019485 23533.412109 202.050995 108357.171875 250.000885 43390.902344 250.05397 6469336.0 268.064819 47417.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016352235 PEPMASS=250.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C10H19NO4S/c1-7(15-8(2)12)9(10(13)14)11-5-4-6-16-3/h7,9,11H,4-6H2,1-3H3,(H,13,14)/t7-,9+/m1/s1 INCHIAUX=OEZCUYFLIZQCNQ-APPZFPTMSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352235 SCANS=9208 55.05542 130873.734375 61.011551 1195896.625 67.459969 132711.09375 70.06601 272096.5625 88.583443 170215.953125 89.042511 35669972.0 89.053818 209441.890625 92.551033 652616.4375 96.08123 317091.5625 98.060417 283204.625 116.070778 1343333.375 130.086288 697410.125 131.089203 285490.0625 133.031235 212222.765625 142.086014 1068264.875 144.084076 955306.5625 145.049347 777102.4375 146.099701 447471.5625 156.102173 172280.578125 162.095245 809792.625 172.078659 1862141.875 175.060959 159446.046875 182.346909 152838.078125 190.089523 30267146.0 204.104813 2000883.75 208.100037 2380729.25 232.100067 5428277.0 250.072388 235741.28125 250.110535 14922756.0 250.138565 232208.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016352236 PEPMASS=210.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1ccccc1 INCHI=InChI=1S/C12H19NS/c1-14-11-5-9-13-10-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3 INCHIAUX=BJNOOPFSYVCTHO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352236 SCANS=9209 53.547421 24010.105469 56.246269 27864.373047 61.008888 31735.216797 61.011459 226791.109375 64.948402 28264.947266 65.262306 28876.201172 84.260689 27688.957031 85.959396 30018.744141 89.042473 6675051.0 92.552147 154369.625 105.070198 2114738.0 118.068558 38699.402344 134.096512 97299.679688 160.355087 31520.369141 162.127502 616049.125 180.433578 34711.445312 210.130829 7684710.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352237 PEPMASS=210.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1ccccc1 INCHI=InChI=1S/C12H19NS/c1-14-11-5-9-13-10-8-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3 INCHIAUX=BJNOOPFSYVCTHO-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352237 SCANS=9210 52.532089 61154.507812 55.054821 44380.214844 56.36731 47203.558594 56.391361 38390.644531 58.065891 191843.125 61.01149 870774.4375 61.820759 44430.335938 62.014759 51786.667969 64.244019 55188.191406 79.054863 129261.75 89.031357 111667.46875 89.033592 87191.46875 89.042511 23792882.0 89.05381 153713.0625 92.55069 270955.1875 95.049561 132981.71875 96.052841 142662.796875 103.054283 82296.320312 105.037292 134820.59375 105.070251 8104048.0 118.068497 136595.0625 134.096207 272872.71875 143.052338 318793.1875 144.055817 1026036.375 162.066956 83538.773438 162.127548 2014834.875 175.060944 170081.0625 192.058746 123682.710938 210.090027 151372.671875 210.130951 24790218.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352238 PEPMASS=265.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H20N2OS/c1-18-8-2-6-15-7-5-11-10-16-14-4-3-12(17)9-13(11)14/h3-4,9-10,15-17H,2,5-8H2,1H3 INCHIAUX=MAMWWRCTBYZCPW-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352238 SCANS=9211 50.881931 43046.453125 52.111561 41697.792969 61.011681 55893.558594 68.919418 54069.363281 89.042603 527283.3125 92.548714 206180.53125 92.555206 168110.0625 98.997879 48184.8125 106.068573 69890.914062 115.054657 120314.007812 118.068748 6364283.5 132.081116 436239.125 133.06456 83185.039062 134.060074 588772.0625 141.331665 56219.523438 142.065521 69224.140625 143.073364 63338.269531 147.835907 49069.980469 148.075623 2687101.25 148.087662 73899.398438 154.416107 48522.871094 160.0168 61108.085938 160.03981 136247.296875 160.047913 333862.25 160.054398 225369.59375 160.075623 48873728.0 160.103287 317950.875 160.127136 83017.242188 164.498474 56470.464844 211.075211 51467.554688 248.109802 98024.0625 260.480133 55407.957031 265.136688 8342148.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352239 PEPMASS=249.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2S/c1-17-10-4-8-15-9-7-12-11-16-14-6-3-2-5-13(12)14/h2-3,5-6,11,15-16H,4,7-10H2,1H3 INCHIAUX=OEGIEHMXSKYDFJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352239 SCANS=9212 53.175091 15649.464844 64.63485 17628.890625 74.630562 19889.726562 89.042633 102802.296875 92.547836 41004.5625 92.554039 69415.203125 118.056671 29724.875 118.068733 2053279.125 118.075562 28692.484375 132.080765 388146.53125 143.072937 30631.904297 144.080688 8814533.0 192.872574 22493.074219 201.136429 24938.214844 232.114548 34875.878906 249.103867 29943.292969 249.141632 2028924.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352240 PEPMASS=249.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2S/c1-17-10-4-8-15-9-7-12-11-16-14-6-3-2-5-13(12)14/h2-3,5-6,11,15-16H,4,7-10H2,1H3 INCHIAUX=OEGIEHMXSKYDFJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:2153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352240 SCANS=9213 53.365799 3057.208008 71.741783 3319.877197 92.550362 4807.294434 101.482872 4280.212891 112.087082 5124.78125 118.068542 52028.6875 119.037117 3645.349121 128.670029 3400.504395 132.08107 13438.863281 132.954453 3442.598633 144.08075 146966.59375 145.048462 5062.73291 210.197037 3952.311279 222.147751 6970.828125 249.057739 4971.450684 249.141861 79368.492188 249.165405 10201.276367 249.241074 12951.864258 END IONS BEGIN IONS TITLE=CCMSLIB00016352241 PEPMASS=249.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2S/c1-17-10-4-8-15-9-7-12-11-16-14-6-3-2-5-13(12)14/h2-3,5-6,11,15-16H,4,7-10H2,1H3 INCHIAUX=OEGIEHMXSKYDFJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352241 SCANS=9214 61.0116 49567.03125 63.007339 38468.90625 64.982307 13720.654297 73.84362 14021.912109 89.042519 169261.265625 92.551208 23421.960938 105.070679 20372.791016 106.068977 33670.046875 117.070518 46630.148438 118.068787 2770315.25 132.080841 499735.75 143.052475 202337.421875 143.072464 29663.8125 144.057388 97883.71875 144.06221 92095.890625 144.080765 12382475.0 144.099838 39703.9375 144.104431 82230.0625 144.118057 23662.707031 145.04808 217655.75 145.057465 15811.666016 175.945038 16887.671875 187.924911 16227.753906 214.751968 15500.758789 249.141724 2744765.5 251.051132 17833.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016352242 PEPMASS=249.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2S/c1-17-10-4-8-15-9-7-12-11-16-14-6-3-2-5-13(12)14/h2-3,5-6,11,15-16H,4,7-10H2,1H3 INCHIAUX=OEGIEHMXSKYDFJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:5534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352242 SCANS=9215 51.199749 2717.394287 59.280521 4176.79541 61.484619 2988.385742 67.287712 3502.744873 68.635361 3063.937012 69.167267 3085.36084 85.390633 3386.519287 92.553123 4124.884766 96.098846 3307.515625 105.070374 3762.576416 112.197769 3411.281006 116.060432 3527.221191 118.068863 31695.414062 125.090263 4604.701172 132.080444 13845.838867 144.069138 9057.577148 144.080719 248750.765625 174.091446 4841.681152 194.0755 3828.425293 249.142532 25730.136719 249.240311 19979.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016352243 PEPMASS=249.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2S/c1-17-10-4-8-15-9-7-12-11-16-14-6-3-2-5-13(12)14/h2-3,5-6,11,15-16H,4,7-10H2,1H3 INCHIAUX=OEGIEHMXSKYDFJ-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:5371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352243 SCANS=9216 53.984871 2826.390625 89.042526 6422.815918 92.550911 13011.322266 118.068611 55577.613281 124.068413 3538.377686 132.081131 19949.632812 141.612427 3606.309326 144.068924 9731.043945 144.080734 325883.8125 144.092346 7640.78418 174.091629 6947.124512 185.062592 3554.107178 185.764145 4102.849609 203.607254 4022.30957 210.196091 5296.749023 227.650925 4122.34082 249.142166 38824.714844 249.184128 12515.480469 249.239944 15615.234375 263.208923 5085.656738 END IONS BEGIN IONS TITLE=CCMSLIB00016352244 PEPMASS=226.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C12H19NOS/c1-15-10-2-8-13-9-7-11-3-5-12(14)6-4-11/h3-6,13-14H,2,7-10H2,1H3 INCHIAUX=LGFJDBNWZVYVHF-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352244 SCANS=9217 54.130749 9985.90625 56.530708 18796.537109 61.01149 83734.34375 67.166077 11009.173828 68.280777 11796.961914 77.039574 13767.488281 87.044708 63183.796875 89.042503 2538170.25 91.054626 48563.308594 92.548851 28578.054688 92.554802 20748.759766 93.070419 131730.609375 95.049606 23427.763672 103.054642 56462.367188 105.037323 28873.96875 105.070099 117464.898438 106.068863 554082.25 121.046722 72745.625 121.051102 48525.578125 121.058327 168212.59375 121.064957 9037545.0 121.083 52755.328125 121.088043 20940.212891 134.096436 112861.976562 140.052658 150134.984375 140.305023 13763.828125 160.112427 24490.580078 162.127548 42461.550781 178.122604 166575.25 194.211487 13621.203125 195.067734 30245.986328 208.116013 28143.298828 217.894119 13465.189453 226.089432 263007.03125 226.125748 5870402.5 226.153763 41406.613281 226.161697 77174.0 226.17244 20317.384766 226.184753 16116.134766 END IONS BEGIN IONS TITLE=CCMSLIB00016352245 PEPMASS=226.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C12H19NOS/c1-15-10-2-8-13-9-7-11-3-5-12(14)6-4-11/h3-6,13-14H,2,7-10H2,1H3 INCHIAUX=LGFJDBNWZVYVHF-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch2_P2_A12.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352245 SCANS=9218 56.648529 16328.412109 57.255371 15206.485352 61.011421 123694.65625 82.506577 19582.472656 87.044739 31573.585938 89.042519 2760917.5 91.0383 136410.953125 91.054764 340135.4375 92.54892 26437.554688 92.55378 29311.259766 93.070343 146158.828125 95.049782 69777.453125 96.053108 65769.578125 103.054604 58912.359375 105.033257 321025.625 105.043457 24974.333984 105.070183 263729.15625 106.06884 639368.4375 121.047539 48361.871094 121.051163 50446.109375 121.058281 174992.46875 121.064957 9350811.0 121.083138 57548.773438 134.096542 340679.96875 140.052094 28567.119141 143.052597 64775.320312 144.055756 216957.5625 162.065872 62061.636719 162.127716 255375.4375 178.122391 180110.28125 180.0681 38760.152344 180.083435 35276.960938 226.076996 65357.0 226.089355 110605.203125 226.125687 6118981.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352246 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C11H15NO3S/c1-16-7-3-6-12-10-8(11(14)15)4-2-5-9(10)13/h2,4-5,12-13H,3,6-7H2,1H3,(H,14,15) INCHIAUX=OQWLWKWSWHBRFV-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352246 SCANS=9219 50.614349 18439.576172 55.055149 49823.328125 61.011471 1080209.125 61.01384 18947.359375 61.014729 30631.033203 61.663631 20615.595703 78.213257 22229.390625 79.054901 61300.371094 80.058151 61274.210938 81.070793 26498.289062 88.636383 25625.564453 89.020821 40307.882812 89.03096 136902.71875 89.042503 24653416.0 89.05397 148983.6875 92.547997 65382.191406 92.554428 85626.6875 95.04953 29065.869141 96.052834 43038.617188 105.037163 176447.546875 109.572357 25845.494141 113.059937 39373.8125 113.853203 25592.580078 114.063057 77675.351562 120.399582 20688.746094 122.060013 35051.746094 122.791557 25663.486328 131.049347 103608.632812 134.06012 31414.767578 137.083801 180514.4375 148.039185 104976.375 148.075577 794263.6875 150.055069 42926.207031 150.091171 268588.25 159.047333 25402.777344 160.050735 117376.882812 166.049728 94652.335938 176.070358 2972362.0 177.057526 40735.003906 178.061615 140211.546875 178.075531 24653.023438 178.122452 79173.429688 194.08107 48958.949219 224.073914 241603.734375 242.057587 32138.017578 242.084122 3608573.5 242.123184 85236.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016352247 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C11H15NO3S/c1-16-7-3-6-12-10-8(11(14)15)4-2-5-9(10)13/h2,4-5,12-13H,3,6-7H2,1H3,(H,14,15) INCHIAUX=OQWLWKWSWHBRFV-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352247 SCANS=9220 55.055031 10827.113281 55.50338 5839.779785 58.216351 5615.59375 61.011459 200187.90625 70.014053 5431.682129 75.985832 5379.99707 79.054893 41095.21875 80.058197 66267.671875 81.07048 24882.115234 82.073769 26506.546875 82.348961 6129.116211 89.030937 29296.839844 89.042473 5131919.5 89.054077 33852.570312 92.549423 10035.785156 92.554207 8478.526367 95.049622 14767.573242 96.052834 20526.080078 105.037117 125705.273438 111.097923 6717.125977 112.084091 16908.373047 113.060043 10678.347656 114.063347 19499.339844 119.052658 9524.110352 122.060829 8282.398438 131.048965 20536.949219 135.554337 7928.666504 136.075363 7792.162109 137.083435 101106.398438 143.052109 14406.798828 144.055603 38172.410156 146.051498 28127.916016 147.060608 7567.794434 148.039566 7824.506348 148.07547 175013.265625 150.05423 14740.017578 150.091217 179914.859375 160.050064 31413.951172 166.049927 14545.751953 176.058365 7466.259277 176.070175 619177.25 176.110443 9094.447266 177.057816 9060.164062 177.07431 11038.202148 178.061157 60381.132812 178.077805 53570.195312 178.106644 12343.452148 178.122437 53669.710938 180.254272 6574.550781 194.08075 8933.224609 208.550247 6794.893066 210.049957 17466.544922 224.053635 10865.481445 224.073685 57589.105469 242.084122 907064.1875 242.120102 79296.15625 242.147018 12895.026367 END IONS BEGIN IONS TITLE=CCMSLIB00016352248 PEPMASS=198.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1ccc(O)cc1 INCHI=InChI=1S/C10H15NOS/c1-13-8-2-7-11-9-3-5-10(12)6-4-9/h3-6,11-12H,2,7-8H2,1H3 INCHIAUX=YOIRMRZVPDQUIU-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352248 SCANS=9221 50.323799 5257.540527 50.710411 4822.969238 50.845699 5637.59375 53.327259 4951.689453 58.995781 6887.503906 60.00359 9484.152344 60.711681 5867.946289 64.896393 5842.014648 67.854073 5527.572266 75.010437 10314.875 75.01815 36714.03125 75.026993 6152149.5 75.033783 32672.982422 75.035919 43568.140625 75.045837 11935.285156 89.042419 79608.851562 92.550873 27155.53125 93.457298 7210.179688 125.191528 5927.791992 135.067749 8268.050781 150.091202 74804.375 150.143417 6089.552734 157.018402 6080.954102 163.9039 7962.964355 198.094421 308198.40625 198.113007 12703.645508 END IONS BEGIN IONS TITLE=CCMSLIB00016352249 PEPMASS=454.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C20H27N3O5S2/c1-20(2)15(19(27)28)23-17(26)14(18(23)30-20)22-16(25)13(21-9-4-10-29-3)11-5-7-12(24)8-6-11/h5-8,13-15,18,21,24H,4,9-10H2,1-3H3,(H,22,25)(H,27,28)/t13?,14-,15+,18-/m1/s1 INCHIAUX=PFQGKZUAHZMVJB-KRWWSPQJSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352249 SCANS=9222 50.460621 46429.09375 51.694439 5363.383301 52.542259 5029.993164 55.05513 6410.207031 58.065899 16900.078125 61.011391 83396.757812 62.990631 6448.526367 70.065849 132914.03125 75.100441 7425.154297 84.982521 6787.116699 86.006393 31709.578125 87.02681 13640.439453 89.042473 2980128.25 89.053703 17176.919922 90.553421 7125.572754 91.05484 15809.075195 92.553467 43144.621094 96.044647 34987.039062 99.044479 13547.244141 105.037193 628154.5 106.040894 10488.589844 106.068878 4129812.25 106.083839 27308.933594 107.032898 82302.296875 107.049133 38018.628906 110.06012 11889.154297 110.886108 7031.918945 113.042168 8446.583984 113.984619 20205.898438 114.001038 3259970.25 114.037247 78079.726562 114.054848 37128.460938 116.070976 27574.757812 118.065163 67175.1875 118.510979 6413.249023 121.064857 7652.987305 122.063507 105919.765625 126.036346 9723.270508 126.066223 1664740.625 127.0578 7717.688477 128.05365 7314.154785 128.070557 22612.166016 134.036758 16117.029297 134.059952 377679.03125 135.043686 8762.455078 135.080139 7061.82666 136.075653 42937.113281 137.005386 122017.96875 137.070816 63368.957031 139.021332 36648.84375 139.086258 27161.791016 142.030334 7108.242188 142.049408 15799.248047 143.052673 15517.055664 146.059631 24100.837891 146.096298 626129.5 147.091873 14682.990234 148.075546 24315.949219 150.091034 23370.785156 153.036636 14926.328125 160.032318 10828.892578 160.042511 516107.96875 161.062149 50622.546875 162.054718 111212.492188 162.066559 12534.114258 162.091278 19566.224609 163.021225 36686.976562 163.058655 16158.84082 163.098953 16459.636719 164.052551 23939.4375 165.037064 16039.196289 165.065674 292235.71875 167.081604 41891.320312 169.042191 8048.550781 174.054886 100174.890625 174.090958 13171.554688 175.086594 10642.220703 176.106766 134368.578125 177.109222 7836.822754 178.031891 83245.140625 180.047562 315447.375 180.083008 9670.710938 181.043076 10067.103516 182.194733 7664.302246 183.060516 9984.488281 183.076874 25245.939453 185.092194 19006.798828 187.05336 17637.417969 189.067123 9296.168945 190.033997 7176.724609 190.049728 129498.90625 191.016464 14206.417969 192.047806 73087.554688 192.08374 17170.787109 193.060455 144420.28125 194.026657 18776.673828 199.080353 7407.350586 200.10614 16305.188477 200.623596 6979.507812 201.067062 22927.548828 201.114685 25827.306641 202.121506 11707.556641 203.081238 26776.617188 206.027069 72364.007812 208.042419 809525.1875 209.038284 22747.974609 210.079041 13200.304688 210.094452 703675.9375 211.053726 24360.228516 211.07103 380512.1875 214.12291 23388.853516 215.048477 37088.5 216.102219 50842.019531 216.121002 8454.466797 218.026001 7884.120117 219.123611 8917.71582 222.045364 21068.490234 225.063507 9339.444336 227.049301 26682.822266 227.097244 17061.767578 231.112244 44126.417969 232.133423 24220.144531 234.021591 201489.953125 240.104691 31188.740234 240.137863 17851.621094 242.102448 13335.285156 242.153534 24545.109375 247.085541 10870.844727 248.110474 16041.515625 252.032303 18604.814453 255.04364 43639.421875 260.072052 7503.504395 260.164215 16961.605469 266.123138 8341.96582 275.084625 70285.703125 277.100311 44994.984375 280.06308 8218.458008 283.123291 16056.03418 303.078644 44927.109375 305.095062 78287.820312 311.077759 10140.633789 321.089905 115272.867188 324.162079 70575.273438 326.159698 43558.316406 329.089691 10094.673828 331.07373 7676.115234 349.084473 233618.859375 362.115936 41184.53125 388.15976 30003.726562 390.149506 217906.09375 454.079346 17074.035156 454.146027 1028147.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016352250 PEPMASS=438.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C20H27N3O4S2/c1-20(2)15(19(26)27)23-17(25)14(18(23)29-20)22-16(24)13(21-10-7-11-28-3)12-8-5-4-6-9-12/h4-6,8-9,13-15,18,21H,7,10-11H2,1-3H3,(H,22,24)(H,26,27)/t13-,14-,15+,18-/m1/s1 INCHIAUX=AEKHETVGVRBLSV-ZXFNITATSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352250 SCANS=9223 54.366631 6836.630859 58.06583 39051.976562 61.011391 137554.359375 61.01421 9789.288086 61.53883 8755.176758 62.993721 7977.975098 64.785797 8532.194336 65.513382 8049.110352 70.065826 81016.90625 81.07061 10149.064453 87.027046 11499.62793 88.542374 8127.172852 89.042427 3516363.75 89.053658 17025.5625 91.05468 237526.40625 91.060188 15908.675781 92.552818 42110.210938 96.044853 22993.322266 98.284813 8061.541504 99.044472 16744.353516 101.973457 8900.712891 104.052422 10483.410156 105.037064 119954.851562 106.040413 10197.733398 106.058311 13262.955078 106.068787 817395.5 106.079208 12077.427734 107.032944 43516.484375 114.00103 302750.9375 114.008743 19756.041016 114.037247 50243.34375 114.055183 20479.244141 116.071449 12197.103516 118.065178 198363.984375 120.080872 1212586.125 121.01088 40619.699219 128.052872 18491.976562 128.070801 30485.085938 129.074127 14695.813477 132.080872 17200.277344 136.076065 25586.529297 137.070847 45325.117188 139.086212 13145.453125 142.050156 12499.474609 145.067795 46364.894531 146.059845 109346.375 146.071075 15968.919922 146.09639 116340.101562 147.026443 32767.699219 147.064011 26724.298828 150.037018 16387.480469 150.091415 26900.910156 158.061295 11176.0625 160.042313 340685.09375 162.035995 18258.126953 163.09816 11602.556641 164.052536 333990.59375 165.065628 146788.625 166.312119 10096.118164 173.070724 12468.274414 174.041916 11532.657227 174.054718 745187.3125 176.106812 84807.9375 178.031647 16247.460938 183.075729 16924.855469 187.053726 34741.609375 190.031754 27613.4375 192.032883 16763.160156 192.047501 747471.6875 192.796371 13675.457031 193.059998 57752.753906 194.042587 15830.376953 194.062714 93995.65625 194.071411 88202.726562 194.085373 172487.40625 194.099564 12196521.0 194.13681 59185.203125 194.178543 17172.091797 195.416763 12720.25 200.106583 24787.576172 201.065918 21810.767578 203.130875 15010.811523 206.051468 25745.962891 209.067276 12059.633789 210.097549 11644.520508 211.071106 131893.34375 213.065369 11478.37207 215.049088 16496.53125 216.137939 14588.77832 218.027573 37193.160156 236.038025 21453.734375 240.102875 15339.796875 244.076935 13562.999023 244.169205 25140.585938 259.091492 68291.703125 261.105408 12643.045898 279.115814 33203.5625 287.085693 22069.253906 289.100494 28056.818359 305.09436 60206.652344 306.228821 26685.666016 308.16626 33318.792969 310.164337 30275.744141 333.088959 57690.527344 372.16507 22168.53125 374.161804 59819.34375 410.149902 11273.310547 419.040802 10228.907227 438.150757 4314769.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352251 PEPMASS=212.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCCCSC)cc1 INCHI=InChI=1S/C11H17NOS/c1-13-11-6-4-10(5-7-11)12-8-3-9-14-2/h4-7,12H,3,8-9H2,1-2H3 INCHIAUX=ZYBNPPFVVWGDDP-UHFFFAOYSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352251 SCANS=9224 53.02692 301000.5 55.055111 452405.6875 55.86359 246210.8125 61.008301 244382.9375 61.011471 6726215.5 74.315086 232864.296875 89.01796 336938.90625 89.028038 418741.0625 89.030777 1410962.25 89.04248 221339456.0 89.053963 1274421.875 89.064262 307220.65625 89.658386 224591.734375 92.547684 240099.28125 92.552742 870491.8125 120.174454 240656.25 122.06002 363826.34375 123.067841 3216661.0 124.074921 254455.921875 136.075394 4320954.5 147.083511 365941.40625 148.087158 1655086.25 151.705597 286887.71875 152.419312 244929.390625 164.106842 2155469.25 168.535507 247161.40625 175.33934 250315.765625 192.118134 270005.25 212.110077 94035008.0 212.16391 380763.15625 217.134995 252185.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352252 PEPMASS=452.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C14H22N5O8PS/c1-29-4-2-3-15-14-17-11-8(12(22)18-14)16-6-19(11)13-10(21)9(20)7(27-13)5-26-28(23,24)25/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,23,24,25)(H2,15,17,18,22)/t7-,9-,10-,13-/m1/s1 INCHIAUX=MEJAIAIVQKPGOR-QYVSTXNMSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352252 SCANS=9225 50.230881 5777.832031 50.233082 16059.364258 56.704788 3475.423096 57.426559 2780.87085 60.021832 7050.199707 70.683807 3428.851562 74.115768 3245.796875 84.707573 2861.413086 87.026848 70891.78125 92.547333 6697.222168 92.553093 14579.46582 97.028831 20276.488281 105.03727 18710.984375 120.043427 5769.909668 134.058228 3915.34668 135.053711 6309.003906 136.061462 15644.702148 136.075836 6048.624023 148.061554 326928.34375 148.070496 7131.424805 149.069305 100101.453125 150.091324 5920.431641 162.077148 6444.946289 174.077209 394960.9375 175.061661 6479.453125 176.092819 1678412.625 176.124023 9774.737305 177.100418 25001.263672 181.058075 7524.287598 182.44751 3110.081787 209.089569 5490.586426 222.058167 8004.388184 222.080338 226327.265625 225.067535 10952.548828 240.040039 24992.572266 240.05043 21405.546875 240.090897 3536204.0 240.13147 18748.382812 240.141571 27710.558594 361.077698 9005.418945 388.050385 5278.775879 388.101196 81186.5 388.154785 8353.953125 393.066193 6517.841797 434.087677 6342.619141 452.099091 306003.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016352253 PEPMASS=452.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_3-(methylthio)propanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C14H22N5O8PS/c1-29-4-2-3-15-14-17-11-8(12(22)18-14)16-6-19(11)13-10(21)9(20)7(27-13)5-26-28(23,24)25/h6-7,9-10,13,20-21H,2-5H2,1H3,(H2,23,24,25)(H2,15,17,18,22)/t7-,9-,10-,13-/m1/s1 INCHIAUX=MEJAIAIVQKPGOR-QYVSTXNMSA-N PUBMED=3-(methylthio)propanal_Amine_batch4_P4_A12.mzML:scan:2580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352253 SCANS=9226 51.728722 2077.703369 54.395649 1966.693848 58.658531 2275.143555 61.01136 2742.673584 63.443729 2586.785645 80.208771 2423.257324 89.04248 18688.583984 97.028893 13289.986328 105.03685 3884.994385 123.579887 2408.828613 136.075546 3840.572021 150.090225 3521.129639 164.056 10231.362305 168.050705 3021.808838 192.087662 237101.140625 219.198914 2496.102539 223.064102 2966.959473 225.059387 3029.758545 230.793655 2548.214844 240.090836 513916.0625 242.281525 3122.78418 354.761444 2966.662354 388.160583 5894.037598 393.862793 2619.123291 452.101654 5938.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016352254 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(C)=O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-10(8-11(2)16)15-7-6-12-4-5-13(17)14(9-12)18-3/h4-5,9-10,15,17H,6-8H2,1-3H3 INCHIAUX=XGEWDDBGVVSROW-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352254 SCANS=9227 50.220581 1599.850708 50.51965 1542.478027 69.070663 6925.176758 79.812767 2020.99707 86.096893 3777.157959 86.91568 2107.055176 87.044563 4332.118652 91.054916 8804.609375 92.548599 4939.131836 92.554893 7049.944824 99.65097 1824.798584 105.033684 2816.325684 105.070267 5197.213867 105.454262 1885.3302 106.065529 18026.337891 113.442917 2095.530762 120.080147 2693.849609 121.064903 160235.0625 124.075623 7182.178223 125.079117 12773.28125 126.081917 6434.406738 131.086136 2497.764893 132.080811 10042.78125 134.096359 30399.855469 136.11203 3357.727051 147.116135 2639.853271 148.111816 12809.572266 149.059647 424180.6875 149.084564 3163.459229 150.090408 2310.598145 151.075058 3858.118652 159.184753 2565.583252 163.070068 2669.114502 164.407349 2315.849609 166.086136 84475.851562 166.100586 2831.716064 167.069992 6997.962891 168.111145 2527.438232 174.127869 8097.115234 176.143066 7198.810059 192.101746 126726.28125 192.138016 87210.679688 192.174591 3397.561279 193.141556 3546.149658 220.132584 8705.947266 234.148239 20201.300781 234.185028 8036.20752 252.122253 20795.388672 252.15892 520652.65625 252.196808 18086.931641 252.221909 5434.903809 END IONS BEGIN IONS TITLE=CCMSLIB00016352255 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(C)=O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-10(8-11(2)16)15-7-6-12-4-5-13(17)14(9-12)18-3/h4-5,9-10,15,17H,6-8H2,1-3H3 INCHIAUX=XGEWDDBGVVSROW-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352255 SCANS=9228 75.456558 4491.75293 91.054703 30557.919922 92.550003 16175.671875 95.049797 11199.928711 102.09137 6059.882812 106.23098 5177.170898 113.738403 4330.404297 119.049362 60799.933594 120.081329 7186.448242 121.064781 6073.265625 122.121536 5214.854004 136.051773 9607.870117 137.060303 8875.895508 145.064682 8738.040039 148.111877 20774.601562 149.05983 8410.608398 151.075333 2006895.125 151.100388 12670.192383 170.780289 4638.621582 177.090607 47858.089844 194.117569 1773542.0 206.152328 4956.34082 234.165588 8415.045898 252.15889 349957.90625 252.197449 6767.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016352256 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(C)=O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-10(8-11(2)16)15-7-6-12-4-5-13(17)14(9-12)18-3/h4-5,9-10,15,17H,6-8H2,1-3H3 INCHIAUX=XGEWDDBGVVSROW-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352256 SCANS=9229 56.271431 1660.4646 58.3452 2231.547119 69.070587 9886.700195 70.733322 2310.392334 75.232651 1823.323364 90.890137 2009.979492 91.054787 1996.008301 91.615227 1866.410889 103.05442 3225.612305 105.070343 5399.820801 107.049294 3814.189209 107.985199 1839.422852 112.218323 2286.514648 119.048813 2552.280029 120.068283 3031.086426 120.080887 251593.578125 120.087799 3693.13916 121.065002 3138.019531 123.043121 2745.450928 131.048981 10945.833008 133.101639 3563.618896 136.075653 6619.241699 146.096207 59748.804688 147.076202 3252.057861 148.100403 4461.705566 148.111877 68805.820312 149.059479 13279.213867 151.075531 11460.676758 164.106888 4100.953125 165.054474 10413.370117 166.086075 132087.1875 166.100754 2640.287842 182.08049 4445.979492 188.143387 15487.464844 192.083282 3605.283203 192.101669 139561.03125 192.119766 4820.266113 194.117233 7357.902832 196.805878 2067.28833 206.138641 2077.523193 206.153732 69827.171875 206.173416 2453.35791 224.507248 2448.26001 234.148972 23623.34375 252.159134 373891.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352257 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CC(C)=O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-10(8-11(2)16)15-7-6-12-4-5-13(17)14(9-12)18-3/h4-5,9-10,15,17H,6-8H2,1-3H3 INCHIAUX=XGEWDDBGVVSROW-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:4695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352257 SCANS=9230 51.653351 1289.812988 62.661869 1592.93335 70.590523 1617.979614 81.027924 1774.17688 87.636932 1819.113892 91.054893 3330.423584 92.551193 2607.640381 112.473297 1665.051636 120.081078 9530.879883 142.763611 1713.435059 146.095596 2435.521484 151.075455 3166.05249 166.08606 8398.289062 188.645676 1966.388672 192.101562 6659.028809 194.117691 9097.477539 206.153549 4688.757324 252.159012 53117.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016352258 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C14H18N2O4/c1-9(7-10(2)17)16-12-5-3-11(4-6-12)14(20)15-8-13(18)19/h3-6,9,16H,7-8H2,1-2H3,(H,15,20)(H,18,19) INCHIAUX=JQAOCMSOBIBHHX-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352258 SCANS=9231 52.573151 19855.232422 75.748962 18363.537109 80.921471 22993.335938 81.192719 19309.265625 91.054764 36185.683594 92.550537 45279.773438 101.738487 24105.5625 119.07386 40349.746094 120.044449 113792.148438 120.080856 235857.734375 123.872787 21874.34375 124.474518 25618.96875 146.059967 1217148.875 146.06926 18167.263672 151.074966 58625.988281 164.070908 34266.367188 169.716309 22423.226562 175.08638 535404.1875 177.102051 274400.5625 185.51564 22783.335938 203.081848 29904.816406 204.062744 55157.121094 204.101837 10567549.0 204.132706 59330.667969 204.140335 58129.128906 204.176208 27353.652344 221.047882 59253.964844 221.091888 10385924.0 221.135681 50717.867188 239.387695 28376.234375 279.134674 43740.417969 279.169708 173460.921875 297.841309 22652.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016352259 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C14H18N2O4/c1-9(7-10(2)17)16-12-5-3-11(4-6-12)14(20)15-8-13(18)19/h3-6,9,16H,7-8H2,1-2H3,(H,15,20)(H,18,19) INCHIAUX=JQAOCMSOBIBHHX-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352259 SCANS=9232 53.085659 60327.636719 56.444328 52728.347656 72.925079 60761.300781 85.677292 66990.351562 92.549744 254112.578125 100.722649 53409.042969 119.073776 94746.4375 120.044594 189068.953125 120.080597 325738.21875 146.059967 1807336.125 146.071503 117190.445312 147.400604 65983.273438 164.071045 69412.757812 164.677521 62106.734375 175.086365 637791.1875 177.102112 411532.71875 204.101837 17463668.0 221.091873 17415936.0 279.132751 124354.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016352260 PEPMASS=301.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C14H18N2O4/c1-9(7-10(2)17)16-12-5-3-11(4-6-12)14(20)15-8-13(18)19/h3-6,9,16H,7-8H2,1-2H3,(H,15,20)(H,18,19) INCHIAUX=JQAOCMSOBIBHHX-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352260 SCANS=9233 55.103821 1818.088379 55.965988 1612.729248 72.993027 2247.773193 92.553093 2833.54126 95.91201 2290.111816 105.070152 3154.468262 120.080811 6816.484375 123.491432 1852.024902 144.081268 2313.258301 146.059937 10828.185547 152.832825 2402.02124 196.151474 4356.008789 201.692871 2070.251465 204.101807 162373.59375 226.083603 64515.035156 243.074539 3966.208252 301.11557 163078.140625 301.167847 21744.833984 END IONS BEGIN IONS TITLE=CCMSLIB00016352261 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCCC(=O)O INCHI=InChI=1S/C11H21NO3/c1-9(8-10(2)13)12-7-5-3-4-6-11(14)15/h9,12H,3-8H2,1-2H3,(H,14,15) INCHIAUX=VLPNIXPASIHXJU-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352261 SCANS=9234 51.39793 9031.59668 55.055359 8421.943359 56.050449 9758.790039 69.070641 54270.871094 77.869377 10162.125977 86.060501 13206.890625 86.592293 9400.545898 89.059868 11779.379883 91.665024 11477.435547 92.551193 57763.648438 96.081322 48136.609375 97.065193 19677.892578 108.314781 9935.791992 112.112381 462142.625 114.091797 22973.501953 115.075974 15993.796875 119.085518 14726.436523 125.098396 10421.672852 136.112366 15092.046875 140.106934 1505416.0 158.09053 55477.0625 158.117508 9148416.0 193.201538 11220.586914 216.159393 1019736.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352262 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCCC(=O)O INCHI=InChI=1S/C11H21NO3/c1-9(8-10(2)13)12-7-5-3-4-6-11(14)15/h9,12H,3-8H2,1-2H3,(H,14,15) INCHIAUX=VLPNIXPASIHXJU-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352262 SCANS=9235 69.070412 7635.818359 71.646187 1671.302979 72.081169 4406.07959 86.096703 5025.911621 88.044296 2895.735352 91.054626 3512.761719 92.55043 4649.59668 92.555672 1931.392456 96.081459 2958.486084 97.075989 2684.800049 98.096817 2546.064941 101.723419 2099.917969 109.305389 1989.920044 112.112312 33014.804688 114.091629 2609.80542 128.106674 5370.439453 129.110413 3328.109619 140.095505 3326.619629 140.106888 131877.5625 140.118103 3723.05835 145.133255 2656.15918 146.136688 3313.692627 157.133743 2082.4104 158.065338 2531.146484 158.117447 816995.9375 172.133636 2447.843262 216.159576 93851.242188 216.194168 3528.468506 216.214966 36704.800781 237.43512 2006.81543 END IONS BEGIN IONS TITLE=CCMSLIB00016352263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-9(8-10(2)16)14-7-5-4-6-12(13(18)19)15-11(3)17/h9,12,14H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=QNPHGVIATXDDBA-ACGXKRRESA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352263 SCANS=9236 53.540989 5029.827637 53.784019 5913.700195 56.050701 5496.433105 58.065762 22868.117188 61.22892 4622.184082 66.264679 4926.545898 69.02742 5389.748535 70.065613 20925.902344 82.736198 5392.833008 84.076988 7710.624512 84.081413 86229.5 86.096748 8901.59375 87.508698 5252.365723 92.553757 6082.663086 110.096748 561657.0 110.103302 7148.492676 110.104721 11594.629883 112.112534 42254.277344 126.091179 34140.277344 127.123039 209757.5 128.070465 9087.664062 128.106918 25256.298828 128.89006 6179.834473 130.086288 90767.328125 147.631454 5379.505859 153.138123 9251.789062 155.117905 49159.152344 156.10199 44502.511719 169.13327 25281.984375 172.09613 23708.324219 173.128372 283399.71875 194.104324 12121.056641 197.128326 168264.125 215.09642 33101.210938 215.138885 4273518.5 215.173294 17126.990234 215.182068 30637.542969 215.208221 9862.451172 273.157288 8811.491211 273.180786 317028.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016352264 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C13H24N2O4/c1-9(8-10(2)16)14-7-5-4-6-12(13(18)19)15-11(3)17/h9,12,14H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t9?,12-/m0/s1 INCHIAUX=QNPHGVIATXDDBA-ACGXKRRESA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352264 SCANS=9237 51.65472 6379.410156 53.783951 18099.117188 58.06599 58078.890625 70.065903 49994.871094 84.081337 169330.109375 85.065437 7719.302734 86.096817 7184.787598 92.550163 26530.355469 92.555222 8419.545898 98.097054 11573.817383 100.139137 8128.858887 110.096718 1287281.375 112.112373 73275.273438 126.091377 86220.976562 127.113426 14366.972656 127.123001 403283.5 128.070496 23018.9375 128.10704 50308.773438 130.086273 204489.953125 153.138184 16289.416016 154.08638 16082.821289 155.117783 126119.046875 156.102005 113173.085938 169.133682 59277.214844 170.154221 10319.199219 171.149719 9622.932617 172.096848 52721.289062 173.116287 7567.266602 173.128296 631725.125 180.133209 7854.0625 183.136581 7783.8125 197.128357 369738.6875 215.08371 19277.511719 215.096085 67331.492188 215.104584 60483.234375 215.13884 8906560.0 215.173218 38505.613281 215.182144 63872.265625 215.206039 15680.193359 255.121216 17921.558594 273.18045 543923.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352265 PEPMASS=220.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C)Cc1ccccc1 INCHI=InChI=1S/C14H21NO/c1-11(9-13(3)16)15-12(2)10-14-7-5-4-6-8-14/h4-8,11-12,15H,9-10H2,1-3H3 INCHIAUX=ZXKJPTGNCKTCOH-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352265 SCANS=9238 55.88068 1654.723022 56.05048 2420.877686 77.493561 1894.891479 90.037697 19572.597656 91.054741 232969.96875 92.550331 2611.239258 98.060349 3337.048096 99.064072 3814.192627 100.022057 5457.579102 102.091583 7383.619629 105.070374 6507.58252 118.032303 8869.696289 119.085701 292066.15625 123.06842 2113.612793 127.761848 2887.29248 132.047653 9554.132812 134.096237 18058.3125 136.075516 4693.09082 148.11203 8065.270508 150.058212 12333.432617 160.114914 10284.9375 161.07222 3429.446777 162.091034 6027.613281 162.099304 7827.754883 162.127548 1418676.125 162.155807 8315.307617 202.158752 34101.578125 220.136795 31989.535156 220.169403 254634.78125 220.203705 4003.340088 END IONS BEGIN IONS TITLE=CCMSLIB00016352266 PEPMASS=325.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H24N4O4/c1-10(6-11(2)20)17-5-4-14(21)18-13(15(22)23)7-12-8-16-9-19(12)3/h8-10,13,17H,4-7H2,1-3H3,(H,18,21)(H,22,23)/t10?,13-/m0/s1 INCHIAUX=WCKYMGZCLSIKFC-HQVZTVAUSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352266 SCANS=9239 55.181252 6008.280762 56.05043 22596.498047 58.34586 6031.070801 59.833851 7093.191406 66.785782 11721.112305 72.067863 8247.050781 92.553413 8657.428711 95.06057 15191.014648 96.068672 19615.345703 97.076134 8777.62793 98.060471 78073.804688 98.601357 7828.233398 100.146271 7793.474121 101.609596 7275.517578 102.046211 7048.364258 109.076363 166915.1875 114.091393 21452.552734 115.086449 21462.191406 116.070709 27861.019531 123.092552 7875.63916 124.086906 105861.382812 126.102577 130359.242188 128.094772 8036.359863 135.091492 36626.222656 138.102448 17228.060547 148.086563 26192.322266 150.102661 37217.652344 151.086975 9103.316406 152.117722 24660.865234 153.065674 77875.695312 168.112976 19197.652344 170.092178 331103.15625 179.080963 33727.292969 180.112549 86266.929688 194.092575 21250.402344 196.071442 33315.640625 196.087601 7218.237793 196.108719 12328.283203 197.138458 8693.760742 205.144577 57429.785156 212.102753 33675.792969 223.155151 123081.835938 224.102768 201919.859375 241.129227 515678.0 249.134216 28823.273438 267.144836 3724186.0 267.203949 25069.056641 275.561279 8007.399414 307.175323 27534.414062 325.187531 52764.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352267 PEPMASS=347.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H24N4O4/c1-10(6-11(2)20)17-5-4-14(21)18-13(15(22)23)7-12-8-16-9-19(12)3/h8-10,13,17H,4-7H2,1-3H3,(H,18,21)(H,22,23)/t10?,13-/m0/s1 INCHIAUX=WCKYMGZCLSIKFC-HQVZTVAUSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352267 SCANS=9240 67.335564 1902.51062 67.586258 2108.246094 69.555229 2097.628906 70.66935 1877.84021 71.982697 5340.581543 72.280983 3142.09082 79.002747 2821.272949 85.018723 2791.96167 86.015343 6512.385254 90.977272 18288.726562 92.550949 3468.879883 95.271149 2604.840332 137.068451 5967.378418 138.042496 2763.562988 138.052612 41069.40625 146.068802 10291.229492 148.034393 9869.444336 151.648376 2603.642822 153.063354 3608.20874 156.649094 2436.183594 158.964127 2554.946045 160.489899 2154.068115 163.084335 5691.800293 175.047516 7561.892578 178.083908 8442.107422 180.201065 2433.668213 192.074249 26244.265625 196.093811 11363.379883 207.956772 5644.086426 234.085159 4166.643555 245.136276 18358.628906 246.084625 19421.423828 263.111115 31951.363281 266.37085 2972.678223 267.144409 5031.386719 284.157928 35026.121094 289.060516 6583.594727 289.126831 1010615.375 306.139709 6040.867676 347.168701 298318.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016352268 PEPMASS=379.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)CC(C)=O INCHI=InChI=1S/C19H26N2O6/c1-12(9-13(2)22)20-15(11-17(23)24)18(25)21-16(19(26)27-3)10-14-7-5-4-6-8-14/h4-8,12,15-16,20H,9-11H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=QCRDKEIJQPRBLH-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352268 SCANS=9241 54.977421 34552.167969 67.617447 35770.90625 76.930099 34929.074219 83.001404 35170.226562 84.878754 35972.160156 88.039574 80246.382812 91.05497 55427.488281 92.117523 47632.292969 92.553146 115730.773438 96.044807 284702.96875 103.054466 75252.34375 114.047577 62932.0625 114.055183 829392.125 120.080963 1878142.75 121.064934 428825.8125 131.049225 311343.09375 146.096359 1584193.5 146.108063 86219.179688 154.085449 50620.238281 157.06456 77611.398438 163.07515 388722.09375 172.075958 187584.671875 172.097214 251317.78125 172.10968 51435.21875 175.086624 187387.265625 180.087616 41820.210938 180.101837 979431.9375 180.117493 27735.179688 182.059952 176741.75 190.085876 147880.609375 196.447174 40438.761719 200.07045 4129001.25 200.089584 70894.914062 201.102036 398766.6875 206.117477 3319524.75 215.116089 74751.367188 218.080643 309219.1875 228.06517 455689.9375 229.096161 109567.273438 235.10733 306803.4375 242.080826 67113.101562 243.112701 2493998.75 246.07605 82053.585938 259.143127 68279.945312 260.091492 2955251.75 261.123108 5856570.5 271.107056 457915.15625 277.120117 62127.578125 278.102295 173452.578125 289.118134 383102.34375 295.12915 184034.234375 303.097137 53077.921875 303.133575 2481007.25 303.169281 71783.773438 306.151154 40345.550781 321.144043 8341215.5 361.173676 72450.875 379.18573 130757.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016352269 PEPMASS=379.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)CC(C)=O INCHI=InChI=1S/C19H26N2O6/c1-12(9-13(2)22)20-15(11-17(23)24)18(25)21-16(19(26)27-3)10-14-7-5-4-6-8-14/h4-8,12,15-16,20H,9-11H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=QCRDKEIJQPRBLH-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352269 SCANS=9242 67.175507 19134.419922 69.447052 22540.871094 70.662514 22187.396484 81.390907 32774.839844 81.72776 25186.917969 85.813507 22383.041016 88.039864 57651.585938 92.552368 90614.945312 96.044899 184635.5 103.054382 33228.75 114.055153 405927.1875 120.08094 867215.1875 121.064987 170714.15625 125.903793 23735.935547 130.063904 27165.800781 131.048935 108494.9375 146.087219 17392.589844 146.096237 797812.4375 157.06456 38246.929688 163.075272 179479.96875 172.076141 82307.460938 172.096283 125604.273438 175.086456 48085.324219 178.122925 30429.414062 180.101456 550069.75 182.059937 55733.699219 190.085556 72226.296875 200.070389 1925504.5 201.102036 120343.726562 206.097336 51798.347656 206.117294 1768284.875 206.137039 52717.730469 218.081039 160465.78125 228.065079 238242.109375 229.096848 65286.0625 235.107224 129782.09375 242.081009 32308.998047 243.112473 1209638.0 243.137833 56508.132812 260.09137 1590333.75 261.123047 2991995.25 261.151978 59022.300781 271.107025 222610.859375 278.102081 47832.242188 289.11795 227839.859375 295.128418 80179.890625 303.133575 1122403.75 319.164978 36953.199219 321.143921 4479242.5 379.187347 34448.953125 388.554962 27776.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016352270 PEPMASS=401.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)CC(C)=O INCHI=InChI=1S/C19H26N2O6/c1-12(9-13(2)22)20-15(11-17(23)24)18(25)21-16(19(26)27-3)10-14-7-5-4-6-8-14/h4-8,12,15-16,20H,9-11H2,1-3H3,(H,21,25)(H,23,24) INCHIAUX=QCRDKEIJQPRBLH-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352270 SCANS=9243 60.492321 2111.130859 63.04533 2361.974121 86.491432 2319.739014 92.553413 3837.741211 123.630821 2408.453857 145.133179 3430.46167 150.088821 39187.523438 158.591949 2295.119873 178.100235 2309.350342 202.083664 123439.695312 204.101669 6446.812012 205.105164 5334.066895 221.091583 2741.510742 222.073486 4238.486328 222.093933 3404.681396 256.093903 11205.185547 300.083344 17163.501953 317.110626 33650.515625 341.147095 7097.364746 343.126038 266765.46875 383.156128 4633.274414 401.167786 267071.21875 401.244904 3990.274658 END IONS BEGIN IONS TITLE=CCMSLIB00016352271 PEPMASS=311.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H22N4O4/c1-9(5-10(2)19)16-4-3-13(20)18-12(14(21)22)6-11-7-15-8-17-11/h7-9,12,16H,3-6H2,1-2H3,(H,15,17)(H,18,20)(H,21,22) INCHIAUX=BUHQHIRKNYPGRU-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352271 SCANS=9244 56.050369 36587.199219 83.52887 5546.035156 92.550728 26405.443359 95.060822 21894.357422 98.060471 129588.265625 107.653427 5842.356445 110.071587 745212.625 110.07766 13082.173828 114.091629 100588.546875 116.070839 316039.21875 116.077904 5575.019531 117.535492 5819.931641 119.060303 14536.295898 122.071327 11284.148438 124.937286 25938.425781 126.953056 17135.865234 136.086823 24117.917969 138.06604 31191.033203 138.102371 59566.765625 148.086838 12434.066406 152.081894 45268.515625 156.076767 343548.09375 156.101868 18426.908203 164.081802 177709.59375 166.954681 6526.518555 174.100357 17108.289062 174.114609 46807.960938 174.482086 5706.663086 180.076462 23822.517578 182.092209 56470.191406 190.096832 27294.041016 191.128723 37869.125 192.076294 67161.210938 198.086975 57199.230469 207.123886 278039.09375 210.087173 777028.0625 227.113724 41653.601562 233.087097 10075.716797 235.118591 129812.859375 253.129196 1934999.75 253.18364 8581.384766 293.160126 36068.820312 303.999695 8069.900391 311.113556 8621.417969 311.170959 121183.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016352272 PEPMASS=260.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C11H21N3O4/c1-7(6-8(2)15)14-9(10(16)17)4-3-5-13-11(12)18/h7,9,14H,3-6H2,1-2H3,(H,16,17)(H3,12,13,18)/t7?,9-/m0/s1 INCHIAUX=KUWUOLDGDJJFJR-NETXQHHPSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352272 SCANS=9245 50.52898 5957.751465 53.018799 4487.950684 54.213531 5307.379883 55.095211 4421.531738 59.407581 4711.195801 66.535492 5182.047852 70.065872 140507.53125 70.069611 8794.070312 70.475777 5320.529785 78.700493 6476.674805 92.549767 22691.958984 92.556129 10010.375977 96.081367 10590.96582 98.06041 8538.378906 98.097038 30170.042969 102.091873 18040.507812 113.07122 138609.625 114.055267 16873.734375 114.091766 12280.821289 115.087013 10719.893555 116.070824 130571.242188 139.086548 239647.171875 141.102112 181754.96875 142.086197 231490.703125 159.004532 6323.794922 159.076385 23681.513672 159.09935 13895.495117 159.112717 341804.8125 184.109589 9612.845703 185.058228 30603.810547 185.09198 4251803.5 185.126709 29377.0 202.118423 2208876.0 202.157455 11686.396484 210.524323 5829.549316 217.155151 7557.154297 243.133667 135556.078125 260.160339 182121.078125 275.479309 6710.24707 END IONS BEGIN IONS TITLE=CCMSLIB00016352273 PEPMASS=282.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C11H21N3O4/c1-7(6-8(2)15)14-9(10(16)17)4-3-5-13-11(12)18/h7,9,14H,3-6H2,1-2H3,(H,16,17)(H3,12,13,18)/t7?,9-/m0/s1 INCHIAUX=KUWUOLDGDJJFJR-NETXQHHPSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352273 SCANS=9246 59.48111 5027.13623 80.743088 4680.920898 92.047501 41848.121094 92.552567 8073.095215 104.248573 6106.484375 137.068237 6106.016602 137.093765 8668.347656 137.104843 448670.875 137.11377 8221.552734 138.052551 47775.363281 148.682831 5440.637695 153.063385 52245.183594 155.078873 17584.324219 163.083817 40651.347656 177.135559 7515.011719 180.110565 637003.9375 180.127365 9079.62207 181.058228 50328.714844 181.094574 12191.307617 192.433716 5544.118652 197.733887 5037.972168 198.084763 474135.84375 198.111526 7681.82373 207.074051 37322.722656 220.141907 22436.972656 224.100327 1039392.0 256.41333 6110.008789 265.11673 8275.749023 282.142181 178426.484375 282.173859 9619.938477 END IONS BEGIN IONS TITLE=CCMSLIB00016352274 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C14H21NO4/c1-9(6-10(2)16)15(3)8-14(19)11-4-5-12(17)13(18)7-11/h4-5,7,9,14,17-19H,6,8H2,1-3H3 INCHIAUX=VWHCEELMKOAPMV-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352274 SCANS=9247 51.06979 1493.931152 56.05014 2580.474121 58.06599 13141.649414 62.628891 1789.836792 65.246742 1748.646851 69.070374 6808.363281 92.549248 2339.493652 92.554253 2205.813965 98.096397 4433.209473 105.070198 14785.561523 107.048767 2084.829346 114.09137 10779.407227 116.106422 6911.350586 120.073868 2369.074951 120.080849 27744.626953 121.028503 2451.79126 122.060066 2876.544678 124.086441 6975.26709 132.03511 3427.747559 132.044373 57721.078125 132.101837 32701.501953 133.027863 8824.963867 137.05986 12169.672852 146.095673 9175.633789 148.111954 92044.835938 149.114487 2843.85083 150.054977 23976.662109 151.075272 69307.90625 164.070435 55916.515625 165.054504 16219.750977 168.101349 2239.963379 176.069382 7347.983398 180.101501 22365.074219 181.074341 2122.314453 182.081161 64443.945312 188.142883 9917.47168 190.086121 31294.681641 192.10199 20627.871094 200.105988 6964.911133 206.153748 16673.021484 208.096649 78996.492188 218.116791 4459.828613 226.107635 3587.838623 226.372665 2220.886475 232.131607 5063.982422 232.150848 31983.771484 250.14212 51953.457031 250.164139 4611.59082 268.123444 5019.908691 268.152466 283402.78125 268.178772 5788.793945 269.141022 5310.592285 END IONS BEGIN IONS TITLE=CCMSLIB00016352275 PEPMASS=290.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C14H21NO4/c1-9(6-10(2)16)15(3)8-14(19)11-4-5-12(17)13(18)7-11/h4-5,7,9,14,17-19H,6,8H2,1-3H3 INCHIAUX=VWHCEELMKOAPMV-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352275 SCANS=9248 74.911308 25419.017578 92.550522 73937.203125 96.129158 24203.498047 120.825058 29236.892578 126.088959 355311.1875 127.162003 25427.216797 157.335129 31621.560547 159.042526 38528.253906 204.062653 23727.800781 244.131058 89342.320312 272.125671 98037.804688 290.069092 52829.472656 290.135834 7385684.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352276 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-6-9(15)3-4-10(12)11(16)17/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 INCHIAUX=IUSCBTPQTMPGOL-GDRRJGKNSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352276 SCANS=9249 54.817471 13952.949219 59.707439 13748.856445 59.74696 14585.541992 62.813129 16134.862305 62.85878 13514.132812 72.995293 13696.587891 83.061073 81457.648438 92.551247 59214.613281 98.293129 17478.380859 107.060661 72227.164062 112.028831 14159.876953 124.067978 69722.46875 124.087044 10234437.0 124.111198 27799.818359 148.086792 498532.3125 150.042389 15007.147461 150.717789 17627.404297 151.075439 99539.617188 158.76062 15641.158203 160.730499 15925.25 165.113312 356844.78125 168.102112 21381.076172 171.149765 21560.636719 189.113495 206571.40625 206.139938 227797.984375 230.13887 44916.339844 247.142868 35795.171875 247.16687 285048.96875 247.201706 66095.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352277 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-7(5-8(2)14)13-10(11(16)17)4-3-9(15)6-12/h7,9-10,13,15H,3-6,12H2,1-2H3,(H,16,17)/t7?,9?,10-/m0/s1 INCHIAUX=FIKPWMYKRVSYDT-GDRRJGKNSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352277 SCANS=9250 54.817471 13952.949219 59.707439 13748.856445 59.74696 14585.541992 62.813129 16134.862305 62.85878 13514.132812 72.995293 13696.587891 83.061073 81457.648438 92.551247 59214.613281 98.293129 17478.380859 107.060661 72227.164062 112.028831 14159.876953 124.067978 69722.46875 124.087044 10234437.0 124.111198 27799.818359 148.086792 498532.3125 150.042389 15007.147461 150.717789 17627.404297 151.075439 99539.617188 158.76062 15641.158203 160.730499 15925.25 165.113312 356844.78125 168.102112 21381.076172 171.149765 21560.636719 189.113495 206571.40625 206.139938 227797.984375 230.13887 44916.339844 247.142868 35795.171875 247.16687 285048.96875 247.201706 66095.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352278 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCCNC(C)=O INCHI=InChI=1S/C12H24N2O2/c1-10(9-11(2)15)13-7-5-4-6-8-14-12(3)16/h10,13H,4-9H2,1-3H3,(H,14,16) INCHIAUX=SKDPQHJCNAGVQJ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352278 SCANS=9251 60.04554 5808.319336 69.070709 6561.973145 72.045036 22536.267578 84.081177 34672.882812 86.096901 64988.570312 92.553093 8600.739258 107.39267 4834.46875 112.11235 500539.125 126.091217 46911.984375 126.952026 4389.232422 128.10704 246898.34375 129.138718 29726.107422 135.467148 4468.147949 136.86972 3641.546143 145.13327 8166.506348 153.137543 5209.37207 171.08548 4651.234863 171.091095 7389.305664 171.118103 34634.289062 171.149033 6099223.0 171.172913 34095.875 171.17955 36513.0625 171.196213 6921.975586 171.21489 5742.65625 229.167267 10495.780273 229.190689 296763.28125 229.22644 6992.053223 END IONS BEGIN IONS TITLE=CCMSLIB00016352279 PEPMASS=229.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCCNC(C)=O INCHI=InChI=1S/C12H24N2O2/c1-10(9-11(2)15)13-7-5-4-6-8-14-12(3)16/h10,13H,4-9H2,1-3H3,(H,14,16) INCHIAUX=SKDPQHJCNAGVQJ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352279 SCANS=9252 58.65818 21794.871094 63.19598 19124.570312 72.045143 75317.640625 79.053368 26130.267578 84.081306 96896.539062 86.096878 172291.578125 92.549248 124778.375 92.555496 42428.285156 112.104568 52200.296875 112.112373 1193299.875 126.091293 353372.34375 128.107056 667439.875 129.138519 72565.5 155.105148 23253.117188 169.132919 22379.369141 171.118561 90188.625 171.149033 15209062.0 171.206619 27513.578125 185.164291 60096.078125 217.054718 23178.265625 228.218658 22452.789062 229.190872 1033885.4375 229.2258 45684.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016352280 PEPMASS=232.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C10H17NO5/c1-6(4-7(2)12)11-9(10(14)15)5-16-8(3)13/h6,9,11H,4-5H2,1-3H3,(H,14,15)/t6?,9-/m0/s1 INCHIAUX=CUGXOXSPGZUZLH-HSOSERFQSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352280 SCANS=9253 58.065929 8908.726562 65.823486 1684.855957 66.12384 1554.017456 68.050217 23847.658203 84.08123 1924.145996 86.060638 11822.148438 86.096848 4018.702637 87.100304 1861.136353 88.03981 12741.913086 92.551773 6821.495605 98.06044 7198.276367 102.055351 4950.631836 112.112167 4464.393555 114.055168 302225.0625 116.070717 9901.542969 128.070404 15354.249023 128.106873 6211.452148 129.069351 1954.605225 129.110519 5356.782227 129.138657 7609.105469 130.050003 2548.710205 131.033905 32656.171875 132.054749 3975.300537 132.06546 207135.59375 142.122803 2463.982422 144.065704 13723.888672 145.133377 4104.911621 146.059921 2250.764893 146.13681 5990.506836 154.1035 3623.177734 162.075974 9615.116211 171.149353 10055.966797 172.096619 4123.408691 172.152786 30381.916016 174.064026 7197.396973 174.075943 527947.125 186.111069 2488.785156 187.180283 16042.142578 189.128296 2147.851074 190.10347 3585.046631 191.096252 7560.567871 195.721817 2392.811523 214.199265 9692.485352 225.637543 1960.847168 232.117325 8071.331055 232.151367 26175.296875 232.172012 7940.234863 232.209885 147910.171875 232.237671 15158.175781 249.652451 2630.540527 END IONS BEGIN IONS TITLE=CCMSLIB00016352281 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCC(O)c1ccccc1 INCHI=InChI=1S/C13H19NO2/c1-10(8-11(2)15)14-9-13(16)12-6-4-3-5-7-12/h3-7,10,13-14,16H,8-9H2,1-2H3 INCHIAUX=APJDPVDBTMCSLO-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352281 SCANS=9254 51.709679 1802.551025 65.380547 2230.379395 72.827469 2166.289551 88.504311 3519.117432 91.054787 49091.726562 91.924339 2498.043457 92.551659 9313.522461 95.560417 3115.586426 97.991722 2344.037109 103.054947 3298.19751 104.107262 6555.318848 105.070351 27472.835938 117.057877 3913.121338 118.065292 23276.03125 119.073051 3352.948486 119.085648 38063.46875 120.080978 41727.074219 125.771301 2651.218262 129.069931 39005.828125 130.065094 3326.465332 131.072769 5423.666992 136.075714 3856.443115 136.11232 4525.240723 144.081375 6994.956055 146.072372 10105.411133 146.078018 8559.594727 146.096375 1488806.0 146.12027 8470.092773 146.127045 3535.476074 161.096405 4167.339355 162.091034 6201.494141 162.127747 10890.413086 164.106949 478913.21875 176.0905 8787.898438 180.110672 3042.908447 204.119034 5471.445801 204.138321 144732.359375 222.095474 30122.318359 222.114761 5528.820312 222.149719 66589.851562 222.18486 146636.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016352282 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCC(O)c1ccccc1 INCHI=InChI=1S/C13H19NO2/c1-10(8-11(2)15)14-9-13(16)12-6-4-3-5-7-12/h3-7,10,13-14,16H,8-9H2,1-2H3 INCHIAUX=APJDPVDBTMCSLO-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352282 SCANS=9255 58.997959 1624.303833 68.057198 1693.771362 81.335381 1722.078003 90.046204 1921.877441 91.054787 21559.056641 92.549187 2315.062256 92.553993 2328.642578 97.899643 2027.261475 98.020912 1768.758789 99.482368 1854.282837 105.07003 17497.90625 106.644333 2075.899902 109.025208 1884.623291 118.065422 12998.130859 119.085716 15748.419922 120.080902 25636.642578 121.726883 2275.468018 129.069733 18016.345703 130.464478 1783.099121 131.072632 2384.91626 136.075424 2537.992676 144.08107 3042.190918 146.096329 787087.0 146.120239 5419.748047 160.112259 4198.614746 161.095627 4372.509766 162.090775 5616.018066 162.12764 6239.953613 164.106903 268486.53125 204.138214 74409.960938 222.094147 3051.803955 222.149246 41086.433594 222.184586 71427.40625 222.201233 1337.349365 END IONS BEGIN IONS TITLE=CCMSLIB00016352283 PEPMASS=270.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO7P/c1-5(3-6(2)10)9-7(8(11)12)4-16-17(13,14)15/h5,7,9H,3-4H2,1-2H3,(H,11,12)(H2,13,14,15)/t5?,7-/m0/s1 INCHIAUX=YAOCCTPOTWUSEF-MSZQBOFLSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:2793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352283 SCANS=9256 52.177139 2157.533203 55.286751 1809.882568 57.053749 1801.929688 58.479839 1877.328125 67.436821 1734.181885 68.050232 49416.296875 70.065826 5557.449219 73.313507 2150.904297 81.190018 1943.062256 83.04966 7945.068359 85.065193 4788.187012 88.039886 36259.238281 92.552139 4876.250488 93.22464 1925.994629 96.04464 3366.74707 101.243248 1901.556152 110.096626 2976.391357 114.055199 578487.25 126.091278 11214.704102 152.088303 2070.067139 154.08606 11525.71875 166.026276 2939.777344 172.096649 246323.1875 172.107819 4662.421387 172.13324 7176.006348 186.015427 4218.100098 200.375214 2014.577515 212.031601 352543.125 270.07309 19449.027344 270.314941 4351.549316 END IONS BEGIN IONS TITLE=CCMSLIB00016352284 PEPMASS=284.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C9H18NO7P/c1-5(4-6(2)11)10-8(9(12)13)7(3)17-18(14,15)16/h5,7-8,10H,4H2,1-3H3,(H,12,13)(H2,14,15,16)/t5?,7-,8+/m1/s1 INCHIAUX=FKOUMRCTQMQAOG-ZGLQITKXSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:2754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352284 SCANS=9257 53.189499 4271.76123 55.20776 4289.532227 56.048229 5480.663086 56.050381 47631.011719 77.582314 4223.723145 79.886177 5936.664062 82.065788 143606.4375 84.04496 16146.480469 84.08139 86090.734375 85.06543 7665.189453 92.551643 8132.654297 98.096802 49138.464844 100.075974 23215.324219 102.055496 65312.40625 110.060547 13082.708984 114.091667 5814.159668 124.112213 80912.882812 128.070679 1152512.875 128.090439 6865.604004 140.106903 93777.078125 152.070724 6168.141602 168.10173 221332.46875 178.086166 5275.884277 180.042145 9805.72168 181.049042 5776.016113 186.11235 1577176.625 186.146683 12832.993164 189.24942 5206.760254 225.418594 5636.222656 226.047272 792096.375 284.089294 51340.410156 284.150696 23038.259766 296.233063 5496.164551 END IONS BEGIN IONS TITLE=CCMSLIB00016352285 PEPMASS=306.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C9H18NO7P/c1-5(4-6(2)11)10-8(9(12)13)7(3)17-18(14,15)16/h5,7-8,10H,4H2,1-3H3,(H,12,13)(H2,14,15,16)/t5?,7-,8+/m1/s1 INCHIAUX=FKOUMRCTQMQAOG-ZGLQITKXSA-N PUBMED=2,4-pentanedione_Amine_Batch3_P7_C12.mzML:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352285 SCANS=9258 51.0793 1888.143066 74.572227 2191.179688 84.08136 10714.080078 92.553238 2746.484131 95.461891 2300.655029 107.207077 2021.076416 115.089592 2255.088135 120.96627 79891.367188 124.037354 10896.642578 124.111832 6814.033691 128.07074 6171.435059 138.976501 3972.256836 150.05249 36148.546875 159.297028 1975.673828 164.104233 2543.182129 168.102661 2891.448486 180.099319 6155.930664 186.112045 12299.365234 203.574005 2056.631104 208.094147 66676.03125 222.01329 26815.992188 248.029144 45199.492188 262.739441 2704.256592 306.070923 13983.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016352286 PEPMASS=401.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[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 INCHI=InChI=1S/C14H28N2O11/c1-5(19)16-15-2-6(20)9(22)13(7(21)3-17)27-14-12(25)11(24)10(23)8(4-18)26-14/h6-15,17-18,20-25H,2-4H2,1H3,(H,16,19)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1 INCHIAUX=HLMRGZLWNHARLE-ZBELOFFLSA-N PUBMED=lactose_Amine_batch4_P4_D11.mzML:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352286 SCANS=9259 60.045219 4391.362793 63.515221 2054.295166 64.032532 2306.845947 68.297882 2244.837158 69.034012 8137.022461 72.044891 2607.635742 75.052521 2165.286133 75.055977 19220.320312 78.626457 2279.312988 80.049698 2468.721924 81.033913 3640.6604 83.049789 3946.000244 85.028816 9240.577148 87.04451 3779.732422 87.055794 42671.894531 91.039337 6935.122559 92.548088 7797.486816 92.554413 7484.612793 96.044792 5560.211426 97.028748 6687.829102 98.060333 2924.483887 103.130943 2739.522705 108.044601 10592.853516 109.051102 10948.210938 111.043869 7529.122559 113.071083 3872.378418 114.054878 3499.684082 117.054764 4646.892578 117.065781 5331.751465 119.010429 23299.949219 119.464561 2701.000244 120.966301 29937.494141 125.070976 10875.814453 126.054802 8579.783203 126.077393 34167.007812 127.038811 3819.32666 129.054688 42162.617188 129.063843 3244.035645 131.436172 2638.311523 144.065201 11077.867188 148.059143 128587.632812 155.081177 7826.111816 158.060837 6879.950684 161.092316 4638.311035 162.0634 21538.1875 167.080673 8497.506836 169.178711 2699.044922 179.087387 5178.997559 179.102341 71434.367188 185.092209 7066.420898 190.069977 3544.15332 192.987869 5958.106934 197.113022 22974.736328 203.102188 14334.34082 204.086563 5755.767578 221.112854 155621.390625 234.997025 16926.154297 236.811646 2990.293457 239.123367 891044.3125 239.172745 4037.631348 246.023468 3304.159668 258.119293 6267.692871 263.123291 4270.14502 338.083679 4050.570557 360.021729 6196.994629 360.067169 151276.625 371.698151 2838.258301 378.065948 3145.30249 383.15506 3135.640625 401.173248 11572.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016352287 PEPMASS=436.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=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)CNc1ccc(O)cc1 INCHI=InChI=1S/C18H29NO11/c20-6-11(24)17(30-18-16(28)15(27)14(26)12(7-21)29-18)13(25)10(23)5-19-8-1-3-9(22)4-2-8/h1-4,10-28H,5-7H2/t10-,11+,12+,13+,14-,15-,16+,17+,18-/m0/s1 INCHIAUX=MNUBZHPPJCETKK-WGGJUPAASA-N PUBMED=lactose_Amine_batch4_P4_D11.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352287 SCANS=9260 55.055222 118912.21875 56.610661 105482.8125 57.034538 402048.375 58.338718 96070.5 61.02634 279350.28125 61.029259 3663842.0 64.413658 110221.65625 68.530617 650218.0 69.030777 200636.078125 69.034279 3280739.0 71.050049 167366.78125 73.029137 2239964.75 81.034019 773963.9375 83.049843 1207921.5 85.02375 234271.6875 85.029007 8216091.0 85.033363 196706.59375 87.044533 1023804.1875 91.039543 7560952.5 91.045349 312613.25 92.050133 166875.640625 92.547928 291805.8125 92.553978 594644.3125 95.049759 224040.453125 97.028847 4277330.5 99.044563 1198275.625 101.023666 390924.96875 101.060341 152404.921875 103.039192 1999437.375 106.065582 551805.375 108.044357 434872.5 109.028587 447999.90625 109.05352 940656.6875 110.060349 24035602.0 111.036873 217058.75 111.044373 3063190.0 115.039108 490395.4375 117.055237 229695.609375 120.044533 518896.09375 122.060173 29965678.0 127.03904 3012117.5 129.044861 172566.828125 129.054672 4692575.0 129.061722 110132.601562 131.048325 138892.125 134.060028 2537526.25 136.067535 115132.75 136.075607 8392338.0 145.049438 1779234.75 146.059906 1541591.5 147.065399 635235.4375 148.075546 2690918.0 150.055328 184064.734375 152.058167 323841.46875 152.070496 5658380.0 160.07547 2147408.5 164.070312 706706.25 165.075592 657392.9375 172.075714 248832.921875 174.091064 806960.4375 176.070572 598078.5 178.086578 778441.375 184.076111 354619.71875 188.070343 174360.609375 190.085983 401055.75 194.081329 696197.25 202.086151 1622207.375 208.096497 360221.9375 218.080399 196415.65625 220.096725 1703406.125 236.091156 230521.921875 238.107056 3019174.25 254.102631 203616.859375 256.06424 223349.640625 256.117615 49605572.0 266.100433 255701.390625 268.11911 206954.703125 273.11731 162383.484375 274.013031 274389.53125 274.048523 609348.5 274.066345 1919965.125 274.080444 1581101.625 274.128143 263023872.0 274.177734 1255587.375 274.190369 1553470.125 274.208527 621809.1875 274.259583 261410.640625 280.117828 167806.46875 298.127869 1935807.375 316.139435 1420190.375 340.138336 329691.46875 352.137939 334474.84375 364.142517 156924.046875 382.14917 550116.6875 400.160278 1501731.125 418.169098 1467109.0 436.180969 42637756.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352288 PEPMASS=458.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=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)CNc1ccc(O)cc1 INCHI=InChI=1S/C18H29NO11/c20-6-11(24)17(30-18-16(28)15(27)14(26)12(7-21)29-18)13(25)10(23)5-19-8-1-3-9(22)4-2-8/h1-4,10-28H,5-7H2/t10-,11+,12+,13+,14-,15-,16+,17+,18-/m0/s1 INCHIAUX=MNUBZHPPJCETKK-WGGJUPAASA-N PUBMED=lactose_Amine_batch4_P4_D11.mzML:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352288 SCANS=9261 50.903049 432665.78125 50.90424 1156351.75 50.906879 11416042.0 50.909489 310212.0625 65.148392 87627.148438 80.659027 96028.5 85.672318 104014.492188 92.552711 102990.203125 92.680389 102566.226562 98.200661 79803.742188 114.537682 399681.9375 153.052032 272075.5 157.047897 149701.9375 171.062683 208925.21875 185.041611 742885.6875 185.923203 111335.039062 187.057236 491014.46875 203.052307 474461.34375 209.197632 107854.53125 241.111969 111769.6875 260.155487 107080.203125 278.09967 1037989.9375 296.110046 11299137.0 305.083527 436495.5 307.090057 139588.15625 333.116333 130012.742188 335.094452 284545.9375 349.064453 138710.65625 349.109924 6969595.5 349.153687 225850.0 457.878601 190153.71875 457.990234 514753.875 458.029022 1585142.625 458.055664 1244996.5 458.16272 220508544.0 458.268402 1170979.25 458.297028 1548884.375 458.3349 575805.5 458.410156 249998.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016352289 PEPMASS=450.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1 INCHI=InChI=1S/C19H31NO11/c1-29-10-4-2-9(3-5-10)20-6-11(23)14(25)18(12(24)7-21)31-19-17(28)16(27)15(26)13(8-22)30-19/h2-5,11-28H,6-8H2,1H3/t11-,12+,13+,14+,15-,16-,17+,18+,19-/m0/s1 INCHIAUX=DPKNXGSFZHIRQY-GSKLIESDSA-N PUBMED=lactose_Amine_batch4_P4_D11.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352289 SCANS=9262 50.019161 369894.75 50.021702 2219511.0 57.03434 315161.34375 57.786079 117607.242188 59.438419 121706.085938 60.46146 119744.328125 61.02636 204246.53125 61.029221 2412914.5 69.030708 166477.828125 69.034218 1768353.375 71.049522 217033.28125 72.034332 412826.03125 73.025436 173921.328125 73.029167 1931646.625 81.034157 338522.1875 83.049522 622438.8125 85.029007 4983587.5 87.044434 551610.3125 91.039497 5820487.5 92.548187 468780.34375 92.554733 623506.0 97.028831 2937994.25 99.044296 630755.75 101.023613 235165.734375 103.039307 1579613.5 108.045319 240899.96875 109.02906 282348.3125 109.051826 143768.15625 111.04451 1207259.25 115.039391 700484.3125 122.060043 900346.6875 123.067863 3424665.0 124.075768 12556314.0 124.085136 324339.96875 127.039017 1980457.75 129.054642 1974700.5 133.051407 197260.484375 134.060165 407376.6875 135.067947 264380.78125 136.075577 29791032.0 145.049515 1042470.6875 147.065491 340687.28125 148.07547 2248094.25 149.083588 265091.6875 150.079086 378457.15625 150.091278 8374561.0 160.075439 2298939.5 162.090942 1688063.625 165.077408 274284.0625 166.086136 3691773.5 174.091217 2388007.75 178.086136 576041.375 180.101547 359665.0625 188.10585 716498.0625 190.086243 475409.65625 192.101776 892764.5625 198.090424 184335.078125 204.101898 761593.9375 208.096695 425375.34375 216.101456 1480274.625 222.112305 443274.84375 234.111511 1445800.75 252.098343 299640.65625 252.122528 3258845.5 264.122742 258567.53125 269.125336 329641.6875 270.133209 40512192.0 287.136169 299558.3125 288.076569 1034611.375 288.143677 173827024.0 288.21106 913732.9375 294.134155 625459.4375 312.143799 2184463.0 330.154633 1734192.5 354.154449 381135.375 366.155426 197926.203125 396.165833 333472.53125 414.173492 1056145.375 432.185699 1253193.0 450.196259 43151016.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352290 PEPMASS=472.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_lactose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1 INCHI=InChI=1S/C19H31NO11/c1-29-10-4-2-9(3-5-10)20-6-11(23)14(25)18(12(24)7-21)31-19-17(28)16(27)15(26)13(8-22)30-19/h2-5,11-28H,6-8H2,1H3/t11-,12+,13+,14+,15-,16-,17+,18+,19-/m0/s1 INCHIAUX=DPKNXGSFZHIRQY-GSKLIESDSA-N PUBMED=lactose_Amine_batch4_P4_D11.mzML:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352290 SCANS=9263 52.461411 92493.109375 52.464169 867589.0625 53.977829 15345.241211 57.79665 15556.375977 61.004589 13849.702148 64.328018 14372.772461 68.032051 14453.493164 80.524033 15195.019531 85.038277 15902.783203 92.548714 65883.59375 92.555222 40240.265625 118.042038 21914.4375 127.036362 20700.154297 138.646805 16457.433594 153.05246 23021.523438 162.340775 16829.625 171.062561 39292.339844 176.022797 15523.866211 185.042526 62769.449219 187.057587 98354.859375 203.052673 63376.136719 213.053528 60283.253906 214.054962 32528.166016 245.061768 19559.591797 292.114075 38806.101562 305.084747 39635.210938 305.240112 19768.507812 310.125641 808493.0625 310.161774 34288.671875 331.096588 18877.314453 335.093811 63193.175781 349.109833 1294944.25 354.710754 17261.947266 472.038574 116671.476562 472.066681 82182.125 472.178436 15918836.0 472.290009 96183.46875 472.318451 110634.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016352291 PEPMASS=438.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_lactose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=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)CNCCc1c[nH]cn1 INCHI=InChI=1S/C17H31N3O10/c21-5-10(24)16(30-17-15(28)14(27)13(26)11(6-22)29-17)12(25)9(23)4-18-2-1-8-3-19-7-20-8/h3,7,9-18,21-28H,1-2,4-6H2,(H,19,20)/t9-,10+,11+,12+,13-,14-,15+,16+,17-/m0/s1 INCHIAUX=HZQZWWZVQXOGFF-PPGMWBOLSA-N PUBMED=lactose_Amine_batch2_P2_D11.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352291 SCANS=9264 72.98336 2241.960938 73.746277 2060.387451 83.060738 5827.389648 89.05999 2751.213867 95.060707 3485.49585 95.702232 2107.673828 100.050232 2438.62793 112.087143 3379.484375 124.087067 8253.206055 194.102066 8067.361328 239.148193 3713.846191 247.626099 2847.219482 258.145477 9338.760742 276.130219 3022.074219 276.154877 205191.703125 318.164642 2917.997803 438.207367 194984.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016352292 PEPMASS=466.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[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 INCHI=InChI=1S/C15H31NO13S/c1-16(2-3-30(25,26)27)4-7(19)10(21)14(8(20)5-17)29-15-13(24)12(23)11(22)9(6-18)28-15/h7-15,17-24H,2-6H2,1H3,(H,25,26,27)/t7-,8+,9+,10+,11-,12-,13+,14+,15-/m0/s1 INCHIAUX=DFULTNJTDRHKNQ-BINQEVQLSA-N PUBMED=lactose_Amine_batch2_P2_D11.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352292 SCANS=9265 51.795059 7362.460938 54.89637 2570.782959 61.02924 7984.296387 69.034264 6207.612793 70.185402 3262.165527 70.901337 2546.87207 73.028923 4510.166504 76.024803 7190.799316 76.028442 2869.940674 77.450218 2792.443359 79.263443 2865.679688 81.033943 8909.920898 84.431923 2963.989258 85.02877 21796.373047 87.044724 2821.32251 91.039352 27153.179688 92.550842 25895.642578 97.028732 15295.737305 99.044434 5296.10498 103.039062 7502.897949 111.043877 7041.508789 127.038948 7982.131348 129.054276 10083.977539 133.455414 3458.951172 140.026352 6480.047852 140.037369 160180.984375 140.04657 3822.53125 145.04924 3394.165771 152.024704 4794.620117 152.037369 283343.71875 152.050232 6164.093262 159.089035 3611.587891 166.053085 106566.695312 178.053406 6460.14502 182.047638 19411.689453 192.231903 3753.121582 204.068573 4225.796387 208.063446 12427.0625 232.06366 17859.179688 238.074356 3435.966309 250.07402 7751.131348 268.084839 26569.658203 286.09491 408001.40625 304.033173 25865.005859 304.047607 20652.976562 304.105438 3529395.0 304.16153 15762.241211 304.178375 26894.519531 304.218445 5579.174805 328.10614 5720.429199 346.611908 3663.039795 466.157837 118991.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016352293 PEPMASS=488.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[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 INCHI=InChI=1S/C15H31NO13S/c1-16(2-3-30(25,26)27)4-7(19)10(21)14(8(20)5-17)29-15-13(24)12(23)11(22)9(6-18)28-15/h7-15,17-24H,2-6H2,1H3,(H,25,26,27)/t7-,8+,9+,10+,11-,12-,13+,14+,15-/m0/s1 INCHIAUX=DFULTNJTDRHKNQ-BINQEVQLSA-N PUBMED=lactose_Amine_batch2_P2_D11.mzML:scan:1828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352293 SCANS=9266 54.237671 25496.939453 63.38377 2113.956543 90.683327 2834.986816 92.552872 4426.924316 108.51622 2741.201904 109.587242 2480.993652 127.461578 2825.297607 139.392654 2841.470459 162.019363 15716.186523 174.019485 13280.042969 188.035507 3548.031738 200.474899 2710.193604 204.123627 2718.69165 218.099442 40874.171875 297.420288 2883.712891 308.077545 16426.804688 326.030548 4234.280273 326.087311 223370.25 349.110352 3076.091064 363.174744 3167.772461 380.15213 94586.539062 470.13089 5321.090332 488.139923 488140.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352294 PEPMASS=452.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[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 INCHI=InChI=1S/C14H29NO13S/c16-4-7(19)13(9(20)6(18)3-15-1-2-29(24,25)26)28-14-12(23)11(22)10(21)8(5-17)27-14/h6-23H,1-5H2,(H,24,25,26)/t6-,7+,8+,9+,10-,11-,12+,13+,14-/m0/s1 INCHIAUX=UAWDYQBVOIYDPX-ZBELOFFLSA-N PUBMED=lactose_Amine_batch2_P2_D11.mzML:scan:1904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352294 SCANS=9267 50.23769 2377.030029 52.44558 2043.248169 54.38076 2639.5625 61.029079 3083.946533 69.033974 2692.442383 73.121353 2494.921387 77.666618 2400.182617 89.059959 3747.151611 91.039177 4752.440918 92.550682 3978.002686 100.94046 2425.983154 117.099701 2514.324707 126.021988 20439.625 129.05423 4982.66748 138.021896 43706.578125 141.787003 2803.033936 152.036621 9178.40332 168.032364 8783.151367 174.857117 3040.470947 177.226776 2469.260498 180.005295 2970.873291 180.778015 2574.195068 191.977295 8645.891602 218.047333 6683.690918 239.14978 3143.457031 254.068314 2662.321533 272.079285 45511.703125 290.089813 481068.3125 380.349976 2791.332031 452.142731 63625.808594 452.352844 4242.307129 END IONS BEGIN IONS TITLE=CCMSLIB00016352295 PEPMASS=416.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[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)C(=O)O INCHI=InChI=1S/C15H29NO12/c1-5(14(25)26)16-2-6(19)9(21)13(7(20)3-17)28-15-12(24)11(23)10(22)8(4-18)27-15/h5-13,15-24H,2-4H2,1H3,(H,25,26)/t5?,6-,7+,8+,9+,10-,11-,12+,13+,15-/m0/s1 INCHIAUX=OTFGLSJYIZSMOS-KRZVDVIJSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352295 SCANS=9268 64.358902 1844.222412 75.613457 1821.632568 80.996918 2471.849854 85.028938 3633.440918 90.055641 2942.816162 91.03949 5337.662598 92.551079 20953.216797 100.725517 2217.992188 101.03936 2719.184814 102.05545 5091.744141 128.874756 2463.318359 129.05426 2378.553223 137.526993 2679.243652 190.106918 13836.602539 208.117371 36884.605469 224.001038 2590.154541 236.112228 8340.435547 254.123016 191322.171875 254.48732 2502.759521 416.176178 47668.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352296 PEPMASS=459.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[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)C(=O)O INCHI=InChI=1S/C16H30N2O13/c17-9(23)1-5(15(28)29)18-2-6(21)10(24)14(7(22)3-19)31-16-13(27)12(26)11(25)8(4-20)30-16/h5-8,10-14,16,18-22,24-27H,1-4H2,(H2,17,23)(H,28,29)/t5?,6-,7+,8+,10+,11-,12-,13+,14+,16-/m0/s1 INCHIAUX=KKCSVYDDHILAPK-HMVVETFJSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352296 SCANS=9269 51.020069 4818.579102 69.213348 2301.987793 72.643333 2493.046631 80.102814 2269.305664 85.028763 4221.968262 88.039871 25395.033203 91.039383 4690.196777 92.553177 3318.341797 97.028969 3268.756348 103.341881 2932.659424 129.054413 3312.531738 133.060654 10708.592773 145.060257 5372.927246 160.060577 3454.20874 164.091949 7899.377441 174.0755 6264.956055 182.102722 3310.30127 192.085815 17824.21875 199.990524 7335.395508 202.072693 3097.529785 216.086105 6162.760254 219.083588 4065.727783 220.081375 25123.025391 234.096634 19571.845703 238.068176 4618.629395 238.09198 75542.15625 251.123459 20458.580078 252.104874 3030.648682 262.091095 3507.392822 266.212494 2810.123047 272.119385 2729.662354 279.118561 7113.703125 280.071625 2746.719482 280.101593 3895.851074 282.963654 2524.214355 297.128815 383333.53125 314.870117 2791.65625 459.180481 79190.570312 459.38382 3391.313477 END IONS BEGIN IONS TITLE=CCMSLIB00016352297 PEPMASS=460.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[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)C(=O)O INCHI=InChI=1S/C16H29NO14/c18-3-7(21)14(31-16-13(27)12(26)11(25)8(4-19)30-16)10(24)6(20)2-17-5(15(28)29)1-9(22)23/h5-8,10-14,16-21,24-27H,1-4H2,(H,22,23)(H,28,29)/t5?,6-,7+,8+,10+,11-,12-,13+,14+,16-/m0/s1 INCHIAUX=USVMQQOKGGWGQJ-HMVVETFJSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352297 SCANS=9270 51.129299 3826.666504 51.555901 1996.10144 56.087341 2000.590942 58.928909 2111.902344 61.02914 3473.298828 64.388817 2328.746338 66.067207 2274.392822 69.03421 3645.200928 85.028778 7485.962402 88.039917 9742.104492 91.039467 8123.574707 92.550209 3300.498779 97.028969 4562.040527 97.687767 2725.488525 99.043701 2886.350098 100.039581 3585.754639 111.044243 2572.067383 112.575348 2675.166504 127.0383 3379.766357 128.034073 6896.403809 129.054398 4710.60791 134.044754 21622.34375 134.992538 2793.508301 146.044479 26464.410156 158.603653 2382.764893 158.927826 2732.941406 160.060181 3384.577881 168.774399 2322.547363 192.085861 5125.203125 208.117783 4185.64209 216.08638 9814.196289 220.081543 17395.859375 234.097214 26161.03125 238.091415 19705.037109 252.107681 29284.595703 262.090942 3565.81665 278.612183 3104.491943 280.101593 15651.773438 288.074554 2626.609131 298.112762 487025.65625 403.709808 2648.813232 460.165314 69202.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016352298 PEPMASS=482.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[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)C(=O)O INCHI=InChI=1S/C16H29NO14/c18-3-7(21)14(31-16-13(27)12(26)11(25)8(4-19)30-16)10(24)6(20)2-17-5(15(28)29)1-9(22)23/h5-8,10-14,16-21,24-27H,1-4H2,(H,22,23)(H,28,29)/t5?,6-,7+,8+,10+,11-,12-,13+,14+,16-/m0/s1 INCHIAUX=USVMQQOKGGWGQJ-HMVVETFJSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352298 SCANS=9271 53.57185 9077.12793 63.838242 2350.055908 89.05999 3792.907471 90.891792 2169.535645 92.550362 4155.512207 96.485077 2729.612793 105.856956 2391.589111 125.703209 2420.405518 133.085754 5738.125488 204.08403 8909.140625 219.111954 2687.843262 224.779343 2831.574951 275.057648 2497.924316 283.173645 4477.736816 320.094574 15670.272461 320.146088 4452.170898 335.094879 6060.992676 366.136475 55612.035156 378.138123 3531.335205 386.247406 2989.811279 431.592346 2919.891602 438.154663 5905.810059 464.137024 4259.92334 482.147156 174862.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352299 PEPMASS=473.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[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)C(=O)O INCHI=InChI=1S/C17H32N2O13/c18-10(24)2-1-6(16(29)30)19-3-7(22)11(25)15(8(23)4-20)32-17-14(28)13(27)12(26)9(5-21)31-17/h6-9,11-15,17,19-23,25-28H,1-5H2,(H2,18,24)(H,29,30)/t6?,7-,8+,9+,11+,12-,13-,14+,15+,17-/m0/s1 INCHIAUX=QRWJSDVSCFMMRE-NNSCHAIWSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352299 SCANS=9272 51.279469 1885.896484 52.577202 2899.29834 55.9375 2015.470093 56.00293 2495.839111 62.164459 2477.317139 74.971626 2107.987305 91.03933 3594.011719 92.549858 3305.671143 111.044273 10686.344727 114.055092 3334.209717 117.552338 2981.920898 129.054626 4043.239258 130.049881 16271.732422 130.933212 2847.153564 142.049789 13786.37793 179.723618 2694.366455 182.102509 14397.989258 194.081482 3956.351318 210.075348 4258.200195 222.076065 10831.208984 230.101959 5006.356445 258.097443 6790.78418 265.141846 2685.631592 276.107819 27168.699219 294.118225 26940.509766 311.144318 105335.25 311.180237 6528.421875 400.536652 2726.313232 473.195557 68102.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016352300 PEPMASS=402.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[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 INCHI=InChI=1S/C14H27NO12/c16-3-6(19)13(9(22)5(18)1-15-2-8(20)21)27-14-12(25)11(24)10(23)7(4-17)26-14/h5-7,9-19,22-25H,1-4H2,(H,20,21)/t5-,6+,7+,9+,10-,11-,12+,13+,14-/m0/s1 INCHIAUX=AGKPHXDWWGSQIJ-MWAMVPBWSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352300 SCANS=9273 54.0854 2100.087646 55.59103 2717.572021 60.553841 2596.682373 61.029282 4936.596191 61.557041 2218.618896 69.03418 6702.928223 73.812141 2729.270508 76.039993 5333.912109 81.033768 2777.80835 85.02906 13915.672852 88.039711 27341.728516 91.039711 12917.943359 92.552773 13997.762695 96.319893 2456.162109 97.028664 7312.997559 102.055107 7021.433594 111.044449 4679.434082 118.049873 5455.632812 126.054527 4078.632568 127.038811 5430.166016 129.054565 6871.860352 138.05574 2314.392822 140.070129 2801.219482 145.049789 5398.6875 158.081039 6195.755371 160.060226 2802.632812 165.075836 3111.014404 168.065338 5148.336426 176.091476 59769.464844 176.164246 2613.694092 194.102478 52416.800781 222.097107 49544.699219 240.107483 756811.25 282.117065 3564.408936 402.159912 120119.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016352301 PEPMASS=424.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[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 INCHI=InChI=1S/C14H27NO12/c16-3-6(19)13(9(22)5(18)1-15-2-8(20)21)27-14-12(25)11(24)10(23)7(4-17)26-14/h5-7,9-19,22-25H,1-4H2,(H,20,21)/t5-,6+,7+,9+,10-,11-,12+,13+,14-/m0/s1 INCHIAUX=AGKPHXDWWGSQIJ-MWAMVPBWSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352301 SCANS=9274 89.06044 2398.387695 91.997032 2435.968506 92.548576 3567.818604 92.553551 3015.985596 104.954697 2336.343994 124.994133 2626.394531 133.086594 2965.774902 133.247208 2386.100098 239.148712 5725.845703 247.10881 2930.24292 262.08963 35125.273438 276.725159 2829.080078 349.110443 4552.036621 366.137177 11730.145508 406.130188 7316.380371 424.142212 333243.96875 432.358734 2690.223389 END IONS BEGIN IONS TITLE=CCMSLIB00016352302 PEPMASS=476.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[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)C(=O)O INCHI=InChI=1S/C17H33NO12S/c1-31-3-2-7(16(27)28)18-4-8(21)11(23)15(9(22)5-19)30-17-14(26)13(25)12(24)10(6-20)29-17/h7-15,17-26H,2-6H2,1H3,(H,27,28)/t7-,8-,9+,10+,11+,12-,13-,14+,15+,17-/m0/s1 INCHIAUX=FGTFPUKWLBRFEM-VEYUIISXSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352302 SCANS=9275 52.90836 9021.186523 57.981159 2260.964355 58.070999 2740.042725 61.02906 7042.937012 65.664703 2411.433105 67.780197 2765.004639 69.033783 4387.347656 70.979736 2078.88208 73.028603 3457.587891 80.309509 2952.401855 85.02858 10066.544922 90.037338 4687.956543 90.871071 2614.265869 90.976807 5560.528809 91.038979 11541.275391 92.54863 5099.563477 92.554649 6966.585938 97.028214 9847.042969 97.203506 2479.291748 102.037628 14701.461914 102.054817 5050.72168 104.053383 4765.442871 111.043732 3232.170654 111.182854 3210.319336 127.038788 4084.789062 132.047089 4123.188965 144.046722 2816.211914 145.04924 4193.623047 145.709198 2835.666504 148.041733 3592.971436 150.058624 13204.93457 158.963058 6181.910645 160.033737 4542.638184 161.036575 4039.05957 162.05957 15872.69043 164.090775 3332.831055 202.107224 19464.771484 210.049179 6377.12793 219.071167 4078.681885 220.118362 21974.195312 226.951202 2645.845703 236.094681 37887.703125 254.105499 105226.398438 296.115936 29024.498047 314.126343 563170.6875 476.179596 160690.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016352303 PEPMASS=498.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_lactose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[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)C(=O)O INCHI=InChI=1S/C17H33NO12S/c1-31-3-2-7(16(27)28)18-4-8(21)11(23)15(9(22)5-19)30-17-14(26)13(25)12(24)10(6-20)29-17/h7-15,17-26H,2-6H2,1H3,(H,27,28)/t7-,8-,9+,10+,11+,12-,13-,14+,15+,17-/m0/s1 INCHIAUX=FGTFPUKWLBRFEM-VEYUIISXSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352303 SCANS=9276 52.175652 2534.100342 52.862411 2416.132324 55.34824 7161.86084 55.35112 60298.582031 56.61562 2490.75293 62.66235 2642.17749 78.965958 2363.959717 81.385529 2819.522461 85.867058 2489.147949 90.563057 3273.859863 90.97718 163389.75 90.982941 6590.171875 92.550018 5080.578125 104.992493 4763.650879 124.538513 6681.246094 158.963943 252994.0 160.034805 7341.762207 162.050125 21210.378906 163.054306 14533.558594 172.430588 3087.266846 172.979782 12485.540039 187.058212 4450.251465 202.290985 4081.580078 226.932846 3933.306396 226.951172 365666.8125 240.967026 10081.261719 294.936401 3832.168457 299.02829 6954.23291 304.084106 9281.951172 335.094574 14721.876953 336.10791 109009.570312 349.110504 39008.625 362.925903 9289.926758 367.084961 3425.327393 392.152069 6779.281738 466.135834 43398.503906 498.161072 1159578.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352304 PEPMASS=442.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_lactose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[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 INCHI=InChI=1S/C17H31NO12/c19-5-9(22)15(30-17-14(26)13(25)12(24)10(6-20)29-17)11(23)8(21)4-18-3-1-2-7(18)16(27)28/h7-15,17,19-26H,1-6H2,(H,27,28)/t7?,8-,9+,10+,11+,12-,13-,14+,15+,17-/m0/s1 INCHIAUX=WKNMILMGKCHMBF-IXASNEGQSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352304 SCANS=9277 60.06879 2383.161865 61.029049 12149.24707 61.812988 2629.248291 66.072197 2912.01709 69.034332 3359.556641 69.497383 2792.851074 70.033493 3522.440918 70.065948 6589.318359 73.029137 6867.787598 80.605629 2835.186035 81.033913 3564.836182 84.081177 6187.634277 85.029213 23939.482422 91.039589 27386.568359 92.552132 3184.864746 97.028793 19563.876953 100.075813 3371.813965 102.815758 3132.731201 116.070892 30687.564453 123.509666 2940.858154 127.038651 10954.571289 128.061935 4664.181641 128.070648 59780.019531 129.054581 7166.905762 142.086197 24275.714844 145.048965 5540.840332 149.465698 3339.903076 158.080978 4686.335449 198.11235 8696.521484 208.097031 3619.278564 216.122986 165159.828125 216.140015 2136.674805 234.133362 349359.71875 244.117783 6907.427246 262.128418 101846.046875 269.278748 3143.492432 280.075195 13636.076172 280.138794 1877267.875 280.189362 10166.857422 280.202606 14264.466797 280.220581 4908.405273 306.243378 2727.067383 320.02356 3007.53418 327.008728 2842.568848 396.185791 16117.411133 424.17984 7381.671387 442.191467 1023536.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352305 PEPMASS=432.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_lactose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[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 INCHI=InChI=1S/C15H29NO13/c17-2-5(14(26)27)16-1-6(20)9(22)13(7(21)3-18)29-15-12(25)11(24)10(23)8(4-19)28-15/h5-13,15-25H,1-4H2,(H,26,27)/t5?,6-,7+,8+,9+,10-,11-,12+,13+,15-/m0/s1 INCHIAUX=LIYPIPVWOHUWMD-KRZVDVIJSA-N PUBMED=lactose_Amine_batch1_P1_D11.mzML:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352305 SCANS=9278 54.265839 1987.102783 60.04525 2704.921875 69.380569 2295.21875 75.303223 2133.335693 85.02887 2804.505859 85.598663 2345.514648 90.055328 2465.168457 91.039551 5972.788574 92.551933 7802.70459 97.028999 2556.098877 106.050201 6144.345215 118.04998 6268.322754 138.947739 2620.05127 163.742844 3176.144531 165.908356 2595.988281 206.102234 18365.90625 224.112595 28944.042969 252.107574 12754.397461 270.11795 238294.59375 417.783722 2547.056152 432.170288 57190.632812 439.453369 2692.338135 END IONS BEGIN IONS TITLE=CCMSLIB00016352306 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C)(C)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO2/c1-10(2)12-7-5-11(6-8-12)9-15-14(3,4)13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17) INCHIAUX=NBRXPEICGRIRTP-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352306 SCANS=9279 53.000179 24630.103516 59.779369 26987.582031 91.054588 224076.6875 92.548607 109099.109375 92.555191 106138.085938 92.946007 36300.070312 105.064499 26360.546875 105.070183 2072704.0 115.054459 65847.765625 117.070137 122907.484375 118.077698 79442.328125 131.085342 150862.3125 133.080078 282637.21875 133.084946 218319.625 133.101151 45524304.0 133.122131 289694.6875 133.128357 128498.6875 133.145447 60285.550781 134.104065 230508.90625 148.111923 126453.0625 149.115143 245266.765625 164.392685 33262.0625 236.127808 57193.792969 236.164215 1751258.5 236.188965 47544.183594 236.217972 78254.3125 256.104279 34766.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016352307 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C)(C)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO2/c1-10(2)12-7-5-11(6-8-12)9-15-14(3,4)13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17) INCHIAUX=NBRXPEICGRIRTP-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352307 SCANS=9280 50.433689 21993.431641 54.830509 22658.023438 66.389252 30525.976562 66.474274 29215.291016 83.639847 28089.792969 86.601509 30906.027344 91.054657 250964.5 92.547951 54699.976562 92.554314 116283.21875 93.070534 67197.039062 104.203918 31193.285156 105.070213 1598208.5 116.429688 30434.078125 117.070213 103713.914062 118.077888 96882.46875 131.085754 173808.734375 133.080063 269780.3125 133.101181 39822656.0 133.122208 239752.171875 133.127777 84440.0 136.412643 30632.849609 150.948532 33017.34375 158.668152 28648.603516 236.146469 24719.4375 236.164261 963294.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352308 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C)(C)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO2/c1-10(2)12-7-5-11(6-8-12)9-15-14(3,4)13(16)17/h5-8,10,15H,9H2,1-4H3,(H,16,17) INCHIAUX=NBRXPEICGRIRTP-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:950 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352308 SCANS=9281 56.352089 49704.976562 61.9007 76450.46875 69.255592 61324.421875 74.647247 60387.804688 77.363564 57029.96875 91.054787 415671.25 93.070168 108084.46875 105.070213 3396975.75 117.070351 248601.796875 118.077728 127470.171875 131.085358 313411.125 133.079971 530474.375 133.0849 329889.46875 133.101166 81941112.0 133.12207 562732.5 133.127808 181743.6875 133.140427 104583.671875 150.328354 63503.25 236.13974 65740.539062 236.164368 2359273.5 236.188873 86333.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016352309 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC2(C(=O)O)CCCC2)cc1 INCHI=InChI=1S/C16H23NO2/c1-12(2)14-7-5-13(6-8-14)11-17-16(15(18)19)9-3-4-10-16/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19) INCHIAUX=JOOLDVBODRCZCZ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352309 SCANS=9282 59.684792 50145.023438 61.295311 54669.917969 62.158508 61131.378906 68.539467 51650.292969 71.934631 54845.15625 80.469307 55305.921875 86.119911 62904.785156 89.288589 61707.535156 90.413689 60142.1875 91.054878 303946.53125 92.551132 318660.34375 93.070389 73319.0 96.042358 57174.417969 99.167374 75250.9375 104.516739 61200.933594 105.070183 2393766.5 117.070351 185233.578125 118.077843 100362.484375 126.268257 68312.898438 131.085464 190604.390625 133.080093 326864.3125 133.084961 304037.53125 133.101135 56803808.0 133.122116 370452.84375 133.145416 76710.890625 163.564453 59398.089844 220.711533 63537.96875 224.99646 63847.882812 262.17981 3400166.25 262.208496 116146.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016352310 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC2(C(=O)O)CCCC2)cc1 INCHI=InChI=1S/C16H23NO2/c1-12(2)14-7-5-13(6-8-14)11-17-16(15(18)19)9-3-4-10-16/h5-8,12,17H,3-4,9-11H2,1-2H3,(H,18,19) INCHIAUX=JOOLDVBODRCZCZ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352310 SCANS=9283 55.09605 146327.15625 64.082619 137750.0 66.641937 160181.390625 91.05471 1058811.25 91.654243 170484.59375 92.551369 415804.1875 93.070374 245027.84375 105.070198 8900506.0 115.054573 272056.15625 117.069801 319482.6875 118.077858 476283.34375 131.085373 670827.375 133.080002 1244006.25 133.084946 776648.125 133.101135 191445760.0 133.122131 1333579.75 133.12764 458617.21875 178.118759 190711.984375 200.264069 174015.59375 262.150238 230014.03125 262.179626 8462176.0 271.483978 187787.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352311 PEPMASS=210.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCS)cc1 INCHI=InChI=1S/C12H19NS/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-14/h3-6,10,13-14H,7-9H2,1-2H3 INCHIAUX=UHJFAFUJGJBMMI-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352311 SCANS=9284 91.054771 5374324.5 92.549232 1021073.125 93.070297 1036312.75 96.871803 603421.375 100.735237 639619.0625 105.070251 40990244.0 115.054337 1328227.125 117.070374 2410694.0 118.077713 1735270.5 118.174217 670047.375 118.835602 689104.25 128.699295 576027.9375 129.102798 619025.6875 131.08577 4026339.25 133.056503 977256.375 133.080017 5888151.5 133.084915 3490707.5 133.101181 859035712.0 133.122162 5134075.5 133.140289 1077362.5 134.104385 1917596.625 135.107895 3309920.75 153.141907 683479.875 193.104538 3176592.25 196.095398 713044.125 210.130844 8550019.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352312 PEPMASS=254.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CS)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO2S/c1-9(2)11-5-3-10(4-6-11)7-14-12(8-17)13(15)16/h3-6,9,12,14,17H,7-8H2,1-2H3,(H,15,16) INCHIAUX=JKCRKMIAOYVXNN-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352312 SCANS=9285 54.49725 359452.78125 55.885792 251804.453125 56.265049 294780.4375 63.65295 271538.21875 77.092567 299409.59375 82.750397 277230.8125 91.054817 1005459.5625 92.548233 355048.75 92.553528 948932.25 98.871513 285706.0 105.07029 6608003.0 106.641144 281906.875 118.077858 439814.40625 128.155685 357239.0625 131.085571 489913.34375 133.101166 139467904.0 133.12175 862936.0 164.109253 288604.78125 170.950058 316547.59375 210.894028 349824.75 240.829056 316359.625 254.120483 1141648.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352313 PEPMASS=254.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CS)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO2S/c1-9(2)11-5-3-10(4-6-11)7-14-12(8-17)13(15)16/h3-6,9,12,14,17H,7-8H2,1-2H3,(H,15,16) INCHIAUX=JKCRKMIAOYVXNN-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352313 SCANS=9286 55.287418 97536.84375 61.99958 81977.421875 62.25676 79562.992188 64.60733 83169.242188 80.831978 100678.859375 88.627762 121598.304688 90.981598 94993.640625 91.05426 521237.71875 92.553108 294900.34375 93.070267 142711.625 105.070251 4942054.0 117.070457 145591.015625 118.077637 283314.71875 131.085541 446228.1875 133.080032 679461.75 133.084854 326177.625 133.101151 96992424.0 133.122192 599882.625 133.133865 158931.4375 211.724945 105018.921875 228.538818 99055.453125 242.676605 123901.304688 254.120865 679041.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352314 PEPMASS=254.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CS)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO2S/c1-9(2)11-5-3-10(4-6-11)7-14-12(8-17)13(15)16/h3-6,9,12,14,17H,7-8H2,1-2H3,(H,15,16) INCHIAUX=JKCRKMIAOYVXNN-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352314 SCANS=9287 57.470749 135755.03125 61.04493 132652.40625 62.445721 148171.203125 76.243958 142254.609375 82.218384 138761.421875 91.054764 922389.75 92.552773 1371739.5 93.070107 178270.6875 97.643044 167391.71875 105.070221 6075468.5 117.069763 174514.125 118.077759 345126.875 131.085587 719780.1875 133.080048 846473.875 133.084946 531648.125 133.101135 126353736.0 133.122192 820683.125 133.127777 314699.78125 156.342957 189945.734375 178.217941 172229.421875 254.120499 1126136.5 258.938782 177499.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016352315 PEPMASS=373.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CSSCC(N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H24N2O4S2/c1-10(2)12-5-3-11(4-6-12)7-18-14(16(21)22)9-24-23-8-13(17)15(19)20/h3-6,10,13-14,18H,7-9,17H2,1-2H3,(H,19,20)(H,21,22)/t13?,14-/m0/s1 INCHIAUX=WRPYFZFSEFYQSW-KZUDCZAMSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352315 SCANS=9288 91.054619 9435.543945 103.894157 3181.077881 105.070297 100499.351562 109.076263 9665.453125 117.07016 7243.359375 117.153847 3742.544678 118.077904 5870.867676 126.102699 56777.132812 131.085388 8790.287109 133.079865 15491.703125 133.101181 2331950.0 133.121658 15571.862305 135.829315 3369.224365 151.983017 5345.067383 174.050064 763456.25 175.053635 8530.15918 207.185516 13646.974609 217.432571 3879.22583 237.728546 3850.699707 242.037979 14290.194336 252.084961 2490.324219 252.10495 130064.0625 254.12114 8813.663086 286.094696 6203.976074 310.024841 33715.609375 349.526154 5008.166016 373.124817 167863.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016352316 PEPMASS=395.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CSSCC(N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H24N2O4S2/c1-10(2)12-5-3-11(4-6-12)7-18-14(16(21)22)9-24-23-8-13(17)15(19)20/h3-6,10,13-14,18H,7-9,17H2,1-2H3,(H,19,20)(H,21,22)/t13?,14-/m0/s1 INCHIAUX=WRPYFZFSEFYQSW-KZUDCZAMSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352316 SCANS=9289 51.080421 2017.280884 61.240391 2371.392334 63.40086 3499.815674 68.766159 2151.272949 76.456017 2167.226807 80.583473 2491.665527 92.55127 4146.589355 95.010536 6251.026367 95.16674 2584.708984 98.775497 2522.209961 105.070099 7604.48877 116.931808 2774.027588 119.985046 2577.911865 126.102478 3879.513672 126.98204 4150.460938 130.086182 5856.918945 133.101105 163719.59375 141.993362 72268.054688 144.00885 8541.123047 159.117325 4296.451172 172.109619 5516.418457 173.965973 4725.345703 174.049484 6071.444824 175.965317 5581.27002 175.980911 142841.734375 176.143448 3295.465576 184.109283 6690.260742 198.124619 18747.458984 199.981064 7993.189941 202.066101 6553.95459 206.022217 24350.115234 207.024078 10697.547852 207.185043 29572.527344 216.135635 8481.043945 217.99147 10910.638672 227.975739 3142.248535 228.099136 9351.90625 242.114624 52646.933594 245.986679 4896.72168 259.076355 23437.310547 261.195282 6991.600586 263.012695 6844.767578 274.086884 112843.65625 276.102478 82463.765625 306.058746 7390.51709 307.068573 2900.03418 308.074982 30145.966797 350.084167 7511.044434 378.081543 2848.364014 395.106506 667527.875 395.305054 126310.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352317 PEPMASS=373.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CSSC[C@H](N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H24N2O4S2/c1-10(2)12-5-3-11(4-6-12)7-18-14(16(21)22)9-24-23-8-13(17)15(19)20/h3-6,10,13-14,18H,7-9,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=WRPYFZFSEFYQSW-LSLKUGRBSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352317 SCANS=9290 91.054619 9435.543945 103.894157 3181.077881 105.070297 100499.351562 109.076263 9665.453125 117.07016 7243.359375 117.153847 3742.544678 118.077904 5870.867676 126.102699 56777.132812 131.085388 8790.287109 133.079865 15491.703125 133.101181 2331950.0 133.121658 15571.862305 135.829315 3369.224365 151.983017 5345.067383 174.050064 763456.25 175.053635 8530.15918 207.185516 13646.974609 217.432571 3879.22583 237.728546 3850.699707 242.037979 14290.194336 252.084961 2490.324219 252.10495 130064.0625 254.12114 8813.663086 286.094696 6203.976074 310.024841 33715.609375 349.526154 5008.166016 373.124817 167863.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016352318 PEPMASS=395.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CSSC[C@H](N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H24N2O4S2/c1-10(2)12-5-3-11(4-6-12)7-18-14(16(21)22)9-24-23-8-13(17)15(19)20/h3-6,10,13-14,18H,7-9,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14?/m0/s1 INCHIAUX=WRPYFZFSEFYQSW-LSLKUGRBSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1446 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352318 SCANS=9291 51.080421 2017.280884 61.240391 2371.392334 63.40086 3499.815674 68.766159 2151.272949 76.456017 2167.226807 80.583473 2491.665527 92.55127 4146.589355 95.010536 6251.026367 95.16674 2584.708984 98.775497 2522.209961 105.070099 7604.48877 116.931808 2774.027588 119.985046 2577.911865 126.102478 3879.513672 126.98204 4150.460938 130.086182 5856.918945 133.101105 163719.59375 141.993362 72268.054688 144.00885 8541.123047 159.117325 4296.451172 172.109619 5516.418457 173.965973 4725.345703 174.049484 6071.444824 175.965317 5581.27002 175.980911 142841.734375 176.143448 3295.465576 184.109283 6690.260742 198.124619 18747.458984 199.981064 7993.189941 202.066101 6553.95459 206.022217 24350.115234 207.024078 10697.547852 207.185043 29572.527344 216.135635 8481.043945 217.99147 10910.638672 227.975739 3142.248535 228.099136 9351.90625 242.114624 52646.933594 245.986679 4896.72168 259.076355 23437.310547 261.195282 6991.600586 263.012695 6844.767578 274.086884 112843.65625 276.102478 82463.765625 306.058746 7390.51709 307.068573 2900.03418 308.074982 30145.966797 350.084167 7511.044434 378.081543 2848.364014 395.106506 667527.875 395.305054 126310.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352319 PEPMASS=207.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCN)cc1 INCHI=InChI=1S/C13H22N2/c1-11(2)13-6-4-12(5-7-13)10-15-9-3-8-14/h4-7,11,15H,3,8-10,14H2,1-2H3 INCHIAUX=APQYGZCEGYJPBT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352319 SCANS=9292 51.92767 21143.316406 58.06596 127694.3125 63.26881 26190.427734 75.092407 26933.957031 88.591797 26257.673828 91.054581 241868.28125 92.547577 56093.191406 92.553574 105499.570312 93.070312 56930.300781 103.054771 37264.421875 105.070221 1386380.625 115.054581 52032.566406 115.712692 30037.941406 117.069794 158054.984375 118.077927 85091.539062 131.085571 112680.28125 133.080002 274778.53125 133.084839 161373.15625 133.101181 45732544.0 133.122009 312970.125 133.133743 64592.792969 133.145004 47647.632812 162.128494 41549.296875 184.212967 33003.875 190.158936 2501991.0 190.177246 39594.957031 207.185425 12745284.0 207.22551 100027.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016352320 PEPMASS=207.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCN)cc1 INCHI=InChI=1S/C13H22N2/c1-11(2)13-6-4-12(5-7-13)10-15-9-3-8-14/h4-7,11,15H,3,8-10,14H2,1-2H3 INCHIAUX=APQYGZCEGYJPBT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352320 SCANS=9293 50.435669 120380.429688 50.789959 137587.125 58.065979 240656.71875 59.202351 130237.28125 73.462387 146530.734375 83.568169 130221.765625 86.636017 138598.140625 91.054832 363748.75 92.099617 139055.0625 92.55024 303904.9375 92.554993 159815.71875 95.775261 160625.828125 105.070152 2467408.5 112.012299 157618.546875 117.070488 173663.96875 118.078003 270537.625 120.402786 206821.59375 131.086029 251872.5625 133.079971 627627.625 133.101166 91629360.0 133.121811 500784.78125 138.333145 163217.640625 148.808197 162334.625 190.159027 6069830.5 190.172501 157280.921875 207.18541 32495946.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352321 PEPMASS=335.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccc(C(C)C)cc1 INCHI=InChI=1S/C18H30N4O2/c1-13(2)15-9-7-14(8-10-15)12-22(4)18(20-3)21-11-5-6-16(19)17(23)24/h7-10,13,16H,5-6,11-12,19H2,1-4H3,(H,20,21)(H,23,24)/t16-/m0/s1 INCHIAUX=UNPWCYMSAMFLMO-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352321 SCANS=9294 57.084 3132.747803 58.457661 2995.5625 70.065918 205222.328125 70.068878 2595.152344 71.049919 9213.000977 71.061111 87831.054688 72.045067 9872.908203 72.068932 14515.722656 72.081543 64872.457031 83.809387 13049.685547 87.079742 18974.291016 88.076157 17743.773438 88.087517 1823530.5 88.098663 14826.05957 91.054588 37611.214844 92.550438 5331.879395 93.07029 7898.041992 96.365067 3912.390381 97.076431 48596.90625 98.060493 28767.791016 100.087242 18217.275391 103.054619 5097.375488 105.070236 271479.65625 112.087433 9006.250977 113.071426 43851.214844 114.055153 69069.117188 114.103027 49613.746094 115.054771 10876.552734 115.087044 24793.0625 115.102371 8392.151367 115.110657 227430.671875 116.064308 2365.483154 116.070877 209202.4375 117.070763 17393.294922 118.077942 13762.321289 128.118576 5070.635254 131.085419 20759.861328 133.058014 7894.890625 133.060989 6131.011719 133.074142 21204.914062 133.08017 55798.578125 133.101227 8538823.0 133.117752 28567.152344 133.122375 47311.792969 133.13443 10575.433594 133.139618 7571.16748 134.104248 6028.538086 136.424149 4324.495605 140.118164 35507.417969 141.102127 124683.546875 142.125443 4877.504883 142.133911 215110.359375 142.145493 5900.452148 147.100021 41189.714844 150.127655 18441.537109 156.076614 9117.731445 157.145126 6789.085449 158.093628 47225.3125 158.100052 10114.423828 158.118362 19948.027344 158.128738 1725983.875 158.150345 9018.553711 158.155228 6386.047852 168.113586 10776.780273 178.158478 5336.385254 184.519165 4372.519531 186.12384 136715.0 202.122711 8368.442383 202.14238 356293.96875 202.15799 22635.830078 203.153793 4912.758789 204.154892 8937.915039 204.160416 6025.333984 204.174606 322934.21875 204.194336 8515.166016 213.652145 4292.217773 220.181656 6556.993164 229.170013 25938.171875 230.154236 6710.507812 244.181656 17005.396484 245.164444 36824.574219 246.170197 9787.529297 246.196274 307299.4375 246.222626 6981.674805 246.456161 4032.740967 247.180389 44727.671875 248.164322 689970.4375 265.191101 23582.896484 273.160553 10621.993164 290.186035 953953.5 290.213776 21566.550781 291.253693 111887.046875 301.363892 3892.000732 317.232147 35497.554688 318.217896 11005.830078 335.086639 5847.212891 335.137268 12755.702148 335.159912 40173.828125 335.17749 36998.730469 335.243866 6075692.5 335.309052 27972.371094 335.327942 39599.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016352322 PEPMASS=335.245 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O)NC INCHI=InChI=1S/C18H30N4O2/c1-13(2)15-9-7-14(8-10-15)12-22-16(17(23)24)6-5-11-21-18(19-3)20-4/h7-10,13,16,22H,5-6,11-12H2,1-4H3,(H,23,24)(H2,19,20,21)/t16-/m0/s1 INCHIAUX=IWUAFNFQDJGVHX-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352322 SCANS=9295 57.084 3132.747803 58.457661 2995.5625 70.065918 205222.328125 70.068878 2595.152344 71.049919 9213.000977 71.061111 87831.054688 72.045067 9872.908203 72.068932 14515.722656 72.081543 64872.457031 83.809387 13049.685547 87.079742 18974.291016 88.076157 17743.773438 88.087517 1823530.5 88.098663 14826.05957 91.054588 37611.214844 92.550438 5331.879395 93.07029 7898.041992 96.365067 3912.390381 97.076431 48596.90625 98.060493 28767.791016 100.087242 18217.275391 103.054619 5097.375488 105.070236 271479.65625 112.087433 9006.250977 113.071426 43851.214844 114.055153 69069.117188 114.103027 49613.746094 115.054771 10876.552734 115.087044 24793.0625 115.102371 8392.151367 115.110657 227430.671875 116.064308 2365.483154 116.070877 209202.4375 117.070763 17393.294922 118.077942 13762.321289 128.118576 5070.635254 131.085419 20759.861328 133.058014 7894.890625 133.060989 6131.011719 133.074142 21204.914062 133.08017 55798.578125 133.101227 8538823.0 133.117752 28567.152344 133.122375 47311.792969 133.13443 10575.433594 133.139618 7571.16748 134.104248 6028.538086 136.424149 4324.495605 140.118164 35507.417969 141.102127 124683.546875 142.125443 4877.504883 142.133911 215110.359375 142.145493 5900.452148 147.100021 41189.714844 150.127655 18441.537109 156.076614 9117.731445 157.145126 6789.085449 158.093628 47225.3125 158.100052 10114.423828 158.118362 19948.027344 158.128738 1725983.875 158.150345 9018.553711 158.155228 6386.047852 168.113586 10776.780273 178.158478 5336.385254 184.519165 4372.519531 186.12384 136715.0 202.122711 8368.442383 202.14238 356293.96875 202.15799 22635.830078 203.153793 4912.758789 204.154892 8937.915039 204.160416 6025.333984 204.174606 322934.21875 204.194336 8515.166016 213.652145 4292.217773 220.181656 6556.993164 229.170013 25938.171875 230.154236 6710.507812 244.181656 17005.396484 245.164444 36824.574219 246.170197 9787.529297 246.196274 307299.4375 246.222626 6981.674805 246.456161 4032.740967 247.180389 44727.671875 248.164322 689970.4375 265.191101 23582.896484 273.160553 10621.993164 290.186035 953953.5 290.213776 21566.550781 291.253693 111887.046875 301.363892 3892.000732 317.232147 35497.554688 318.217896 11005.830078 335.086639 5847.212891 335.137268 12755.702148 335.159912 40173.828125 335.17749 36998.730469 335.243866 6075692.5 335.309052 27972.371094 335.327942 39599.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016352323 PEPMASS=383.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C18H26N2O5S/c1-11(2)13-5-3-12(4-6-13)9-19-14(17(22)23)7-8-16(21)20-15(10-26)18(24)25/h3-6,11,14-15,19,26H,7-10H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)/t14-,15-/m0/s1 INCHIAUX=FCPSPRYGMHXEQJ-GJZGRUSLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352323 SCANS=9296 50.45393 72463.1875 50.93536 67641.101562 68.91983 75265.820312 69.048637 74924.601562 69.11235 77547.890625 84.045036 239803.28125 91.054703 1250076.375 91.832817 89278.828125 92.553047 555849.375 93.070259 287567.53125 103.054024 172485.96875 105.070229 9697589.0 114.055038 264991.71875 115.054947 285752.84375 117.070061 485344.34375 118.077606 438992.84375 122.027298 312453.4375 130.049881 631689.375 131.085434 639572.0625 133.055023 163491.953125 133.07402 501263.875 133.079956 1241541.0 133.084839 718404.875 133.101181 188898512.0 133.122147 1177275.25 133.140305 241144.421875 134.104279 226984.578125 142.032425 215029.0 142.049759 1450671.0 150.127747 101677.789062 153.368164 97090.929688 188.037491 688615.6875 208.114975 669809.3125 216.139114 173323.578125 234.04274 1838383.25 237.094162 490243.25 254.092926 115595.445312 254.120544 4007209.0 254.148331 152708.109375 262.121765 100873.375 262.143463 4582726.0 262.171997 155619.265625 337.157623 434537.875 341.087585 94853.28125 365.15387 283571.28125 366.135132 429778.9375 383.163086 17514834.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352324 PEPMASS=312.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C16H25NO5/c1-10(2)12-5-3-11(4-6-12)7-17-13(8-18)15(21)16(22)14(20)9-19/h3-6,8,10,13-17,19-22H,7,9H2,1-2H3/t13-,14+,15+,16+/m0/s1 INCHIAUX=OUVOPYNFJYYVDL-ZJIFWQFVSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352324 SCANS=9297 71.108223 623434.125 72.358383 526511.6875 82.454903 613987.8125 91.054779 2420836.25 92.550484 3258624.0 105.070236 15956309.0 115.054573 885147.1875 117.070602 734922.0625 118.077759 823142.375 128.636612 639010.75 131.085297 1486423.0 132.080429 693119.5625 133.079895 2794447.5 133.101166 376081536.0 133.121643 2219645.5 144.065079 748278.0 151.768448 693471.125 162.076065 3356633.25 174.127731 7099976.5 192.185226 772758.625 196.29985 711058.625 207.253845 679584.5 276.160248 1251971.75 294.169647 84444776.0 312.180084 22330680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352325 PEPMASS=440.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C20H29N3O6S/c1-12(2)14-5-3-13(4-6-14)9-21-15(20(28)29)7-8-17(24)23-16(11-30)19(27)22-10-18(25)26/h3-6,12,15-16,21,30H,7-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=BFFGHNSKRIHQIY-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352325 SCANS=9298 76.022346 323263.9375 85.267174 58927.011719 90.819511 61770.09375 91.054543 308101.3125 92.552094 600258.125 92.556053 58864.789062 93.070297 114024.789062 105.070251 2815200.5 106.351593 58612.183594 111.708229 70609.9375 114.055107 170905.296875 115.054428 84168.453125 116.0168 192284.28125 117.070572 159498.125 118.078308 196421.234375 130.050293 128007.851562 131.085663 320641.8125 133.080307 350255.96875 133.084961 319348.78125 133.101196 59049020.0 133.122269 369207.40625 142.032669 341039.8125 142.04985 963173.6875 144.011261 184829.421875 145.06044 110115.476562 162.02179 1520631.5 170.026489 209384.328125 178.251694 63689.675781 179.04834 2165171.0 191.088943 186896.9375 197.597839 77165.992188 208.095322 96842.265625 208.115356 3006035.0 233.05838 116138.648438 245.058121 601393.0625 262.143585 2527077.5 267.765778 78329.554688 273.053131 105863.398438 291.06485 649153.9375 294.115723 520214.15625 311.142273 1002542.3125 314.954498 74719.5625 347.141663 93966.5 365.152069 756048.5625 440.12204 118839.0 440.184509 4260998.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352326 PEPMASS=268.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO2S/c1-10(2)12-5-3-11(4-6-12)9-15-13(7-8-18)14(16)17/h3-6,10,13,15,18H,7-9H2,1-2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=BLWPXIKJJRKHSA-ZDUSSCGKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352326 SCANS=9299 50.60318 36366.679688 55.904911 38219.8125 57.346039 41167.191406 59.23003 43151.066406 74.062729 47478.1875 82.69883 46869.351562 85.600639 46580.347656 91.054871 200957.96875 92.549004 112376.976562 93.070747 74503.820312 102.888977 50749.140625 105.070213 1551759.25 112.94751 47450.335938 116.211189 44481.546875 117.069946 82576.523438 118.077507 70885.59375 131.085739 171838.0625 133.079865 254134.796875 133.10112 35509668.0 133.121643 221500.640625 133.146149 58223.144531 134.1035 54592.484375 144.734879 46269.21875 177.328278 53796.726562 222.130035 54706.769531 268.111664 68749.75 268.138062 859607.625 278.96701 48599.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352327 PEPMASS=268.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO2S/c1-10(2)12-5-3-11(4-6-12)9-15-13(7-8-18)14(16)17/h3-6,10,13,15,18H,7-9H2,1-2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=BLWPXIKJJRKHSA-ZDUSSCGKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352327 SCANS=9300 51.840981 111763.671875 54.105709 110920.71875 56.149189 115141.359375 85.809647 162938.921875 87.751671 119533.328125 91.054733 567344.375 92.551292 333306.21875 105.070213 6415012.5 106.344032 142604.109375 109.004227 191440.515625 115.054153 215176.859375 116.711937 156713.21875 117.069611 285679.59375 118.077766 268254.90625 131.085449 549440.4375 133.080078 929732.3125 133.084915 623264.75 133.101166 142257568.0 133.122147 891800.8125 134.104507 223980.828125 135.108047 263420.25 141.903778 148064.984375 201.337585 154794.859375 268.137878 3363719.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352328 PEPMASS=268.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO2S/c1-10(2)12-5-3-11(4-6-12)9-15-13(7-8-18)14(16)17/h3-6,10,13,15,18H,7-9H2,1-2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=BLWPXIKJJRKHSA-ZDUSSCGKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352328 SCANS=9301 56.92194 305685.03125 60.14959 378077.84375 91.054527 2504346.25 92.552422 525225.9375 97.764717 399160.59375 103.766197 380616.0 105.070221 18010402.0 115.053993 430445.8125 117.070107 1086351.625 118.077339 903833.9375 131.085785 2090431.75 133.080032 2324561.5 133.101166 357400128.0 133.122238 2296588.25 133.127701 661593.8125 161.112244 362712.28125 248.349457 482500.6875 268.136414 8690183.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352329 PEPMASS=268.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C14H21NO2S/c1-10(2)12-5-3-11(4-6-12)9-15-13(7-8-18)14(16)17/h3-6,10,13,15,18H,7-9H2,1-2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=BLWPXIKJJRKHSA-ZDUSSCGKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352329 SCANS=9302 62.715599 289431.8125 63.023579 251267.140625 63.178539 251263.25 74.165527 299332.21875 87.443649 270045.0 91.054642 1172165.125 92.550171 349521.71875 105.070221 9393735.0 110.310097 307166.15625 110.517899 300500.9375 117.070351 515323.03125 118.077599 395082.03125 131.08551 895254.1875 133.080048 1392084.875 133.101181 197215088.0 133.122131 1281298.625 222.130585 354336.71875 222.384109 318567.5 227.061981 286492.75 252.985519 300574.84375 268.136017 4454886.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352330 PEPMASS=355.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H26N2O4S/c1-11(2)13-5-3-12(4-6-13)9-19-15(17(22)23)7-8-24-10-14(18)16(20)21/h3-6,11,14-15,19H,7-10,18H2,1-2H3,(H,20,21)(H,22,23)/t14-,15+/m1/s1 INCHIAUX=PFNWXXXXHMHDRH-CABCVRRESA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352330 SCANS=9303 51.562271 3755.453857 52.687279 4513.403809 54.98027 4006.468506 55.884418 4648.553223 65.6679 4225.313965 72.406822 4364.574219 88.022034 18415.390625 91.049942 5154.860352 91.054573 28843.396484 92.549347 9716.662109 105.070183 189442.875 117.069733 7706.130371 118.077797 10654.262695 131.085602 21112.400391 133.101151 4535656.5 133.122177 31595.273438 133.127716 9908.052734 134.026932 128676.140625 134.104477 24104.462891 150.127594 7810.728516 188.143509 6882.280762 205.178207 19662.355469 211.078354 5126.572266 229.006119 20635.65625 238.678619 5684.444336 238.964752 5868.632812 254.118271 8047.626465 266.120117 14101.989258 355.168091 564647.25 355.213806 9856.102539 355.289856 6058.849121 376.878967 5576.709473 END IONS BEGIN IONS TITLE=CCMSLIB00016352331 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H26N2O4S/c1-11(2)13-5-3-12(4-6-13)9-19-15(17(22)23)7-8-24-10-14(18)16(20)21/h3-6,11,14-15,19H,7-10,18H2,1-2H3,(H,20,21)(H,22,23)/t14-,15+/m1/s1 INCHIAUX=PFNWXXXXHMHDRH-CABCVRRESA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352331 SCANS=9304 50.360149 4199.641113 66.532082 3911.356201 77.704781 4363.773438 85.597847 4848.82666 86.015343 8050.825195 90.977013 8271.451172 94.286507 6863.384277 95.010643 14836.594727 104.992332 7419.196289 105.069656 5500.438477 124.037491 4284.064941 133.101151 179706.578125 133.111252 7504.491211 134.02713 13866.209961 137.538727 4939.446777 153.993256 4677.173828 155.000961 20498.876953 155.013824 21688.568359 156.00885 809741.0 158.024628 101329.109375 172.979446 11259.015625 174.019455 7458.263672 174.04985 10147.807617 182.024506 55191.40625 198.125778 5919.944336 200.035263 51354.816406 210.020111 4594.064941 216.135696 9013.275391 224.141174 11418.6875 228.029465 20744.017578 242.114914 45533.441406 245.056427 10833.916016 260.072113 10992.454102 266.121002 15807.858398 276.10141 9814.52832 288.102264 199340.046875 290.118347 49448.089844 314.118622 13068.954102 320.098419 4917.152832 332.128845 153803.8125 339.280579 5988.611328 360.122528 24479.675781 377.052399 7842.192871 377.150177 1687457.75 377.280945 6791.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016352332 PEPMASS=355.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H26N2O4S/c1-11(2)13-5-3-12(4-6-13)9-19-15(17(22)23)10-24-8-7-14(18)16(20)21/h3-6,11,14-15,19H,7-10,18H2,1-2H3,(H,20,21)(H,22,23)/t14-,15+/m0/s1 INCHIAUX=GCHQTSBNRCHAAS-LSDHHAIUSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352332 SCANS=9305 51.562271 3755.453857 52.687279 4513.403809 54.98027 4006.468506 55.884418 4648.553223 65.6679 4225.313965 72.406822 4364.574219 88.022034 18415.390625 91.049942 5154.860352 91.054573 28843.396484 92.549347 9716.662109 105.070183 189442.875 117.069733 7706.130371 118.077797 10654.262695 131.085602 21112.400391 133.101151 4535656.5 133.122177 31595.273438 133.127716 9908.052734 134.026932 128676.140625 134.104477 24104.462891 150.127594 7810.728516 188.143509 6882.280762 205.178207 19662.355469 211.078354 5126.572266 229.006119 20635.65625 238.678619 5684.444336 238.964752 5868.632812 254.118271 8047.626465 266.120117 14101.989258 355.168091 564647.25 355.213806 9856.102539 355.289856 6058.849121 376.878967 5576.709473 END IONS BEGIN IONS TITLE=CCMSLIB00016352333 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C17H26N2O4S/c1-11(2)13-5-3-12(4-6-13)9-19-15(17(22)23)10-24-8-7-14(18)16(20)21/h3-6,11,14-15,19H,7-10,18H2,1-2H3,(H,20,21)(H,22,23)/t14-,15+/m0/s1 INCHIAUX=GCHQTSBNRCHAAS-LSDHHAIUSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352333 SCANS=9306 50.360149 4199.641113 66.532082 3911.356201 77.704781 4363.773438 85.597847 4848.82666 86.015343 8050.825195 90.977013 8271.451172 94.286507 6863.384277 95.010643 14836.594727 104.992332 7419.196289 105.069656 5500.438477 124.037491 4284.064941 133.101151 179706.578125 133.111252 7504.491211 134.02713 13866.209961 137.538727 4939.446777 153.993256 4677.173828 155.000961 20498.876953 155.013824 21688.568359 156.00885 809741.0 158.024628 101329.109375 172.979446 11259.015625 174.019455 7458.263672 174.04985 10147.807617 182.024506 55191.40625 198.125778 5919.944336 200.035263 51354.816406 210.020111 4594.064941 216.135696 9013.275391 224.141174 11418.6875 228.029465 20744.017578 242.114914 45533.441406 245.056427 10833.916016 260.072113 10992.454102 266.121002 15807.858398 276.10141 9814.52832 288.102264 199340.046875 290.118347 49448.089844 314.118622 13068.954102 320.098419 4917.152832 332.128845 153803.8125 339.280579 5988.611328 360.122528 24479.675781 377.052399 7842.192871 377.150177 1687457.75 377.280945 6791.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016352334 PEPMASS=258.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCc2c[nH]cn2)cc1 INCHI=InChI=1S/C16H23N3/c1-13(2)15-6-4-14(5-7-15)11-19(3)9-8-16-10-17-12-18-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,17,18) INCHIAUX=AOROOJKZTIXJES-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352334 SCANS=9307 51.042919 915053.0 59.03463 762492.0 61.95871 925511.25 62.328609 814912.9375 74.29705 843829.5625 78.155899 807474.375 90.660507 838870.1875 91.054688 2702742.25 91.514839 903580.4375 92.549561 5378165.5 97.076469 16928572.0 105.070183 20568082.0 109.076408 7832670.5 117.069077 921367.0 117.27903 995094.9375 121.074158 1041692.0 124.08696 25766972.0 126.102722 5177295.0 131.085693 1824848.75 133.10112 381367648.0 133.12178 2670951.0 199.122559 12053662.0 241.169632 31706484.0 255.850357 1269712.0 258.196136 379070592.0 258.25238 2930611.5 262.0849 1036682.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352335 PEPMASS=280.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CCc2c[nH]cn2)cc1 INCHI=InChI=1S/C16H23N3/c1-13(2)15-6-4-14(5-7-15)11-19(3)9-8-16-10-17-12-18-16/h4-7,10,12-13H,8-9,11H2,1-3H3,(H,17,18) INCHIAUX=AOROOJKZTIXJES-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352335 SCANS=9308 63.888439 2476.946289 63.891842 2507.986328 68.751541 2612.088623 80.628227 2523.632812 90.596817 2956.49292 91.976608 2861.928955 92.550598 21441.410156 95.877563 2377.746338 105.069923 10625.953125 120.032471 2774.108154 121.210732 3223.232666 122.379738 2475.411865 133.101166 218726.6875 133.116119 3606.674316 134.104263 3579.612061 142.492706 2845.655273 158.990112 2740.551758 189.373932 3045.253906 196.976257 2693.71167 274.232422 2958.390869 280.114716 5267.779297 280.128601 8566.24707 280.178162 972812.0625 280.202362 33686.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016352336 PEPMASS=302.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C17H23N3O2/c1-12(2)14-6-4-13(5-7-14)9-19-16(17(21)22)8-15-10-18-11-20(15)3/h4-7,10-12,16,19H,8-9H2,1-3H3,(H,21,22)/t16-/m0/s1 INCHIAUX=TYNIVCOUUIUYDT-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352336 SCANS=9309 50.854919 13392.694336 54.034931 65387.019531 55.042679 24235.830078 56.05051 35429.296875 64.548103 20424.052734 66.489487 17568.800781 68.050278 64557.671875 69.293472 16327.634766 71.489983 15984.946289 75.545059 74225.273438 81.041367 21287.962891 81.045036 108533.671875 81.593941 16598.710938 82.053436 76560.28125 83.06105 480910.75 90.699623 18965.380859 91.05481 30518.011719 92.554092 27301.439453 93.045021 34493.90625 95.060913 291194.40625 95.065887 21793.933594 96.055847 80316.335938 96.068687 12738686.0 96.078957 82510.367188 96.081444 112634.289062 96.085197 28840.714844 97.063728 59030.332031 97.065941 33519.066406 97.076477 4344729.5 98.048027 43134.976562 105.069977 94157.84375 107.060631 26347.242188 109.047493 26264.632812 109.076363 13979090.0 109.088753 86620.679688 109.091843 110439.421875 110.071564 6902173.5 120.080872 24370.101562 123.055603 122160.179688 124.051964 49390.628906 124.068237 237694.234375 124.087097 40673428.0 124.101624 190652.59375 124.106079 301277.09375 124.111427 104908.257812 124.12706 36907.140625 125.06086 29723.154297 125.064537 29918.761719 125.0709 766314.625 125.079567 142277.5625 125.094849 25949754.0 125.10955 113494.875 125.114059 203803.390625 125.119377 70707.085938 125.135246 30768.964844 133.101151 2340499.75 135.055008 88636.195312 140.557083 22318.865234 141.065659 389284.46875 153.065765 4576113.0 159.11734 21802.972656 162.12764 114941.789062 170.092255 34557.21875 200.143829 23897.724609 241.169632 367251.8125 254.668961 22126.777344 256.180573 107375.617188 258.196259 8375354.5 258.251953 55896.964844 284.175537 524121.21875 302.113617 222851.25 302.128998 118340.117188 302.186005 36031288.0 302.242584 250252.640625 302.257233 288439.21875 302.278137 84116.992188 302.337769 28954.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016352337 PEPMASS=324.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C17H23N3O2/c1-12(2)14-6-4-13(5-7-14)9-19-16(17(21)22)8-15-10-18-11-20(15)3/h4-7,10-12,16,19H,8-9H2,1-3H3,(H,21,22)/t16-/m0/s1 INCHIAUX=TYNIVCOUUIUYDT-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352337 SCANS=9310 53.040409 1674.964233 75.047348 2108.925781 92.552368 3613.957764 117.359306 2367.032715 117.681664 2256.018311 133.101196 15943.977539 175.047806 3812.310303 184.109467 25470.878906 202.120026 4296.724121 205.698639 2027.243042 228.099274 69106.28125 228.925613 2079.05249 303.471008 2059.12085 324.16803 31358.195312 324.269501 2603.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016352338 PEPMASS=224.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C13H21NS/c1-11(2)13-6-4-12(5-7-13)10-14-8-9-15-3/h4-7,11,14H,8-10H2,1-3H3 INCHIAUX=OGERVYLCJBUVBQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352338 SCANS=9311 53.37429 162681.578125 55.054951 168235.3125 60.519081 163657.84375 63.1516 187609.265625 75.027008 9037606.0 90.037613 380829.59375 91.054764 845081.0 91.853409 204935.5 92.547974 434491.1875 92.554337 874812.4375 93.07016 207744.6875 105.070236 6356333.5 111.54377 214468.734375 115.054916 242697.4375 117.069618 279904.6875 120.298477 213605.765625 128.522202 193374.234375 131.085526 648016.3125 133.079971 913725.5625 133.101135 128663248.0 133.121765 825025.0625 222.133316 207341.671875 224.146439 5902400.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352339 PEPMASS=263.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C16H26N2O/c1-13(2)16-8-6-15(7-9-16)12-17-10-4-5-11-18-14(3)19/h6-9,13,17H,4-5,10-12H2,1-3H3,(H,18,19) INCHIAUX=NNMBRDMZSPRNTD-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352339 SCANS=9312 54.595638 799887.375 56.512489 682430.4375 64.358803 654124.75 70.065773 1165620.25 88.271027 807804.375 90.113892 880856.75 91.054939 2730660.75 91.095284 760407.625 92.552963 3873174.5 94.593842 971388.5625 98.120811 805504.5625 99.619164 969304.6875 105.070183 16771529.0 112.07579 3561776.25 114.091553 6556140.0 117.069962 1540368.625 118.07756 925018.5 131.085434 1206113.25 131.118118 2402555.5 133.101151 485901952.0 133.12178 2919620.5 134.104294 3736511.5 164.575256 1093097.0 263.211548 223405184.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352340 PEPMASS=285.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C16H26N2O/c1-13(2)16-8-6-15(7-9-16)12-17-10-4-5-11-18-14(3)19/h6-9,13,17H,4-5,10-12H2,1-3H3,(H,18,19) INCHIAUX=NNMBRDMZSPRNTD-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352340 SCANS=9313 72.045174 9193.303711 72.081497 8986.266602 92.549797 5058.983887 92.554543 4163.719727 93.368118 4234.757812 114.091599 580601.3125 131.118088 6624.446777 133.100983 20161.041016 134.104706 17561.197266 135.444656 3848.979004 155.117722 27857.927734 215.956329 4771.631836 258.196045 10133.574219 285.167175 13432.966797 285.193909 1086700.125 285.228546 650748.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352341 PEPMASS=208.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCO)cc1 INCHI=InChI=1S/C13H21NO/c1-11(2)13-6-4-12(5-7-13)10-14-8-3-9-15/h4-7,11,14-15H,3,8-10H2,1-2H3 INCHIAUX=KDGTXQRJDQEBGY-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352341 SCANS=9314 53.68256 232808.59375 54.02594 247070.640625 60.950958 244340.09375 74.060692 751803.0 79.055191 318501.3125 91.054626 1850680.0 92.547867 317877.59375 92.55307 895706.1875 93.070374 328037.1875 98.675247 247892.203125 105.070259 12051815.0 106.207947 280209.03125 117.070572 1179633.125 117.078644 272728.5625 118.077927 540235.4375 131.085556 983612.6875 133.056702 525858.25 133.079987 2511042.5 133.101227 364982784.0 133.122192 2253720.0 133.140778 562018.375 208.16951 47216968.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352342 PEPMASS=221.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCCN)cc1 INCHI=InChI=1S/C14H24N2/c1-12(2)14-7-5-13(6-8-14)11-16-10-4-3-9-15/h5-8,12,16H,3-4,9-11,15H2,1-2H3 INCHIAUX=MPGLVWNEVJXCIZ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352342 SCANS=9315 51.632561 11110.209961 66.45575 12899.78125 67.467781 11922.748047 67.836792 12103.825195 72.081398 22867.837891 72.162483 11084.150391 74.097153 321823.84375 91.054611 27928.826172 92.55069 94389.289062 101.107742 191912.96875 105.070099 110796.320312 106.065422 52244.425781 132.080811 33030.613281 133.079758 17602.945312 133.088959 437832.03125 133.101089 3957987.75 133.12175 20817.566406 133.249023 13932.765625 148.111908 7126854.0 148.136169 46027.179688 157.293472 14677.754883 165.127151 13802.765625 165.138535 345976.375 171.510513 14643.981445 172.864792 14932.476562 190.975342 15729.911133 204.172867 21201.310547 221.200943 1258416.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352343 PEPMASS=221.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCCN)cc1 INCHI=InChI=1S/C14H24N2/c1-12(2)14-7-5-13(6-8-14)11-16-10-4-3-9-15/h5-8,12,16H,3-4,9-11,15H2,1-2H3 INCHIAUX=MPGLVWNEVJXCIZ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352343 SCANS=9316 54.214439 135103.421875 54.335018 141845.140625 58.564209 131800.46875 58.581341 130500.25 63.931599 134281.390625 70.065872 496028.09375 72.081528 20101798.0 72.084557 408257.09375 73.589828 142500.4375 91.054657 263409.34375 92.54995 764074.125 105.070152 1621626.125 115.92527 165995.859375 125.54557 155616.5 133.101181 51919596.0 204.174576 19686910.0 221.201004 12254572.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352344 PEPMASS=294.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H23NO2S/c1-4-9-20-11-15(16(18)19)17-10-13-5-7-14(8-6-13)12(2)3/h4-8,12,15,17H,1,9-11H2,2-3H3,(H,18,19)/t15-/m0/s1 INCHIAUX=UCXUSGUIXDWBQO-HNNXBMFYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352344 SCANS=9317 50.910149 97544.875 55.851849 107528.617188 66.184563 103466.679688 66.589973 106083.132812 73.370743 108456.890625 76.981972 113168.304688 77.926826 98218.25 85.136803 96615.828125 91.054787 482254.53125 92.552834 187488.375 105.070183 2976210.0 111.083572 105856.0625 118.077637 170777.453125 131.08522 280080.40625 133.008209 113277.46875 133.10112 59437804.0 133.121811 377218.1875 145.03154 736853.75 294.151672 1024332.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352345 PEPMASS=294.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H23NO2S/c1-4-9-20-11-15(16(18)19)17-10-13-5-7-14(8-6-13)12(2)3/h4-8,12,15,17H,1,9-11H2,2-3H3,(H,18,19)/t15-/m0/s1 INCHIAUX=UCXUSGUIXDWBQO-HNNXBMFYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352345 SCANS=9318 50.148491 17745.638672 57.008911 17509.4375 59.236629 24331.621094 69.76107 19692.347656 73.011261 61705.527344 76.997917 20424.128906 78.811829 19034.710938 80.444687 19390.875 86.931778 22900.224609 91.054703 140439.8125 92.55291 74373.117188 93.07019 22410.519531 105.070198 1163451.125 117.070213 50315.597656 118.077789 34563.441406 131.085144 123793.914062 133.074783 36443.425781 133.079941 149062.875 133.0849 91226.757812 133.101135 22198814.0 133.121979 151895.28125 145.031799 237677.90625 173.132523 47804.929688 186.465012 22673.396484 277.123566 34874.984375 287.820923 30428.777344 294.151337 434746.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352346 PEPMASS=294.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H23NO2S/c1-4-9-20-11-15(16(18)19)17-10-13-5-7-14(8-6-13)12(2)3/h4-8,12,15,17H,1,9-11H2,2-3H3,(H,18,19)/t15-/m0/s1 INCHIAUX=UCXUSGUIXDWBQO-HNNXBMFYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch5_P7_E3.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352346 SCANS=9319 50.861279 67206.8125 54.570679 74900.5625 55.055168 137281.609375 65.039658 97110.007812 71.745987 94169.507812 73.011497 749440.375 77.039261 134982.03125 79.055153 158145.328125 85.969032 79822.515625 91.054642 2275008.5 91.060158 152752.296875 93.070488 535555.5 103.054466 217941.78125 105.070267 17136602.0 115.054573 369490.09375 117.070221 754537.0 118.077637 772852.25 120.538811 114945.835938 131.08548 1768150.625 132.362671 148837.65625 133.056702 278427.59375 133.062164 206869.015625 133.074036 797107.625 133.080215 1867845.125 133.084824 1559473.375 133.101212 294335712.0 133.117783 1350308.0 133.122559 1669835.125 133.139709 163450.171875 133.148499 126175.601562 133.151016 150814.125 133.845169 135727.1875 134.103928 159961.5 145.03186 3503689.0 160.044601 391858.8125 162.059662 139088.625 173.132095 847100.1875 185.107819 116906.484375 214.623383 92516.125 265.128357 157915.9375 277.125305 119175.125 280.74823 111406.375 294.152679 9021989.0 294.18811 163876.953125 304.31131 101906.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016352347 PEPMASS=358.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Retinal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(C)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H35NO2/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-24-20(4)22(25)26/h7,9-10,12-14,20,24H,8,11,15-16H2,1-6H3,(H,25,26)/b10-7+,13-12+,17-9+,18-14+ INCHIAUX=DENLUQLPAWZEKD-QHLGVNSISA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352347 SCANS=9320 55.055161 2631.69751 56.050522 2874.602051 62.990379 2458.679932 67.055107 6291.773438 69.070587 17452.453125 71.086258 2266.655029 72.081528 2616.612793 74.060959 7594.451172 78.613693 2228.782959 79.055054 6936.542969 81.070503 72811.546875 83.086037 4467.599609 84.081306 29811.027344 84.085228 2276.790039 85.0849 10308.828125 88.040062 3793.936523 90.055923 3043.700928 91.054932 6650.994141 92.549004 16615.242188 92.555229 7586.787109 93.070374 83980.109375 93.075653 5084.280273 95.04995 4233.446289 95.080009 1969.016846 95.085983 119052.671875 95.092239 4373.166992 102.055328 39264.46875 104.053413 3723.021484 105.070152 21890.40625 107.085861 68489.8125 107.093208 3492.335693 109.101433 55967.664062 111.116959 6068.437988 113.107613 20247.693359 114.11097 14044.15918 118.086433 14415.514648 119.085533 68336.796875 121.101311 63507.503906 122.104477 5142.863281 123.081261 3759.719238 123.116951 58732.683594 124.120529 5703.747559 129.070358 3583.520996 129.102036 31208.439453 130.069168 3183.159668 130.086243 77989.351562 130.10611 11936.270508 131.089172 24734.777344 132.081177 5685.715332 133.031769 11010.795898 133.101334 47336.617188 135.116562 34357.0625 137.096268 6165.628418 137.132355 18762.513672 141.092819 2674.319092 141.102097 171470.5 142.105911 110702.507812 143.08606 16729.210938 145.100983 52094.507812 147.116684 47201.984375 148.11998 8404.797852 149.132599 16602.431641 153.128143 3373.096436 157.100967 43593.957031 159.116623 47147.273438 160.079468 3169.033936 161.132278 30864.882812 163.148193 15083.84375 165.127213 16295.755859 166.130707 20844.75 168.102234 4092.594727 169.096848 21287.486328 170.100403 18639.515625 171.116669 29205.246094 173.132477 37746.511719 175.107513 72944.117188 175.123245 3165.30957 175.147964 65492.964844 176.073792 32554.65625 176.111237 40860.085938 177.163467 29228.748047 178.086136 3571.496826 183.13829 5141.018555 184.123001 3236.791748 184.140869 4580.930176 185.131805 30329.431641 187.093964 5134.745605 187.107529 279626.4375 187.124756 6606.769043 187.147293 37868.527344 188.070923 2477.175537 188.111053 214819.125 188.156021 10334.067383 189.163727 53436.398438 190.0896 8955.831055 193.159546 6747.539551 198.140717 5906.00293 199.147995 47259.363281 200.155777 6718.626953 201.163422 29162.869141 203.179459 11710.943359 212.164368 9414.116211 213.163834 95398.007812 214.171951 19490.658203 218.084305 3312.97583 226.172485 4720.685059 227.179413 20241.939453 239.177521 4177.741211 241.194748 8541.464844 254.20105 4298.312012 257.226288 7661.912598 264.195038 3424.23999 264.498505 2631.623779 269.225983 525028.625 269.2854 5406.388672 306.284851 3048.857178 312.267212 5347.242676 322.218811 3947.48584 336.983093 2967.597656 340.192535 3581.202393 340.229675 10018.314453 340.298828 2993.48584 358.202728 24954.058594 358.240021 193799.453125 358.27478 18144.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016352348 PEPMASS=358.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Retinal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(C)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C23H35NO2/c1-17(12-13-21-19(3)11-8-15-23(21,5)6)9-7-10-18(2)14-16-24-20(4)22(25)26/h7,9-10,12-14,20,24H,8,11,15-16H2,1-6H3,(H,25,26)/b10-7+,13-12+,17-9+,18-14+ INCHIAUX=DENLUQLPAWZEKD-QHLGVNSISA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352348 SCANS=9321 51.174381 2264.290039 55.055069 2961.438965 56.05032 18799.046875 57.070599 4037.790283 67.054947 3796.183838 69.070473 11020.232422 70.06559 2597.302002 74.060783 40935.953125 79.054909 3175.386963 81.070518 37411.769531 82.065727 2683.273193 83.085991 7563.074219 84.081284 4047.938965 85.434723 2219.333984 86.060661 3435.520996 88.039757 7248.844727 91.054672 3477.063477 92.550293 4991.279297 93.07045 18741.833984 94.065727 9444.12793 95.086014 77289.5 96.081291 6362.499512 97.101807 3596.874756 102.055367 244720.0 105.070183 22821.001953 107.085808 38799.972656 108.081001 3593.22876 109.101448 68155.507812 111.117111 10510.257812 112.075928 5226.451172 115.668839 2827.784668 116.07106 2883.463379 117.070053 2748.247314 119.085709 43990.363281 120.081253 3562.292236 121.101357 36077.113281 122.096489 15642.526367 123.080238 2934.63501 123.11702 36066.078125 128.070496 4952.26709 130.086502 6735.150391 131.085236 14779.59082 132.065659 16573.378906 132.081268 3145.650146 132.093033 6632.5 133.032089 3245.203125 133.101196 73989.0625 134.096161 3466.395996 135.080154 2762.548828 135.116974 21852.5 135.813812 2688.59082 137.059799 2460.34375 137.132416 87621.335938 139.112061 3071.131104 140.070633 5614.073242 141.101913 5780.272461 142.086426 27615.896484 142.105347 6774.001465 143.085754 4731.756348 144.080811 5755.836914 145.084229 3580.631592 145.101135 61931.847656 146.060181 10440.517578 146.096497 3573.906006 147.063385 6090.256836 147.105209 4825.770996 147.116623 43338.347656 148.112228 12191.300781 149.132126 13064.439453 151.111115 2961.136475 152.071152 6870.812988 152.106949 4161.415039 153.111115 3548.398682 154.086426 19685.177734 156.076508 3327.148926 156.102921 3091.755371 157.101166 11823.104492 159.116776 23867.851562 160.112 3537.561523 161.132156 24134.773438 163.14856 7530.868164 165.127136 8842.416016 166.086029 27248.289062 167.093842 63133.859375 168.101837 26782.716797 170.117371 2882.727539 171.118011 6051.791504 173.132401 45851.40625 175.147903 18864.113281 176.074112 9660.536133 176.143311 2699.702393 177.163879 10509.290039 180.102142 8414.442383 182.117691 9620.291992 185.131622 12464.338867 187.108002 10089.407227 187.148087 23801.201172 188.070465 23667.59375 188.111359 8934.767578 189.074188 26059.621094 189.163666 17594.712891 190.156891 2894.112793 191.142609 3887.800293 191.18042 4348.287109 194.117798 2907.29541 196.132767 6871.897461 199.148376 13397.730469 201.163834 7433.224609 203.179794 20065.001953 206.118256 7857.722168 208.132202 6028.015137 209.153671 3586.054443 213.164261 11401.364258 220.13298 13068.52832 221.141296 10805.456055 222.148895 13423.239258 227.179443 6141.606445 234.149231 10328.224609 238.140106 2736.951904 243.210403 50855.664062 257.22641 9052.168945 262.181396 4587.534668 264.197083 7936.196289 269.226501 62366.398438 278.21106 59089.476562 281.129089 4375.779785 282.131531 25942.927734 285.245148 8446.306641 300.141357 23805.673828 312.242126 5565.345215 324.233215 2641.006104 340.301392 6459.40332 358.133728 3648.832031 358.227051 23152.757812 358.274231 231392.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016352349 PEPMASS=443.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCC(N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N4O2/c1-19(13-14-22-21(3)11-7-16-26(22,4)5)9-6-10-20(2)15-18-30-25(28)29-17-8-12-23(27)24(31)32/h6,9-10,13-15,23H,7-8,11-12,16-18,27H2,1-5H3,(H,31,32)(H3,28,29,30)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=YGSXOSDGVDTDAM-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352349 SCANS=9322 52.430092 6602.189453 53.03952 14325.771484 55.055191 31645.228516 57.070808 14226.447266 67.055023 83374.15625 67.11274 6730.695312 67.305588 14223.517578 67.753326 8202.476562 69.070648 206803.9375 70.065964 94887.414062 70.758369 7262.991211 71.086273 7980.131836 74.843323 7901.642578 77.039742 11618.523438 79.054909 101478.382812 81.070534 863525.0625 83.086166 120818.429688 84.081398 122397.625 90.584297 8693.142578 91.05455 64538.25 92.549683 22799.712891 93.070412 1033729.75 94.065819 24547.263672 95.049622 23455.007812 95.060944 37014.671875 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143.08551 187433.859375 143.129181 117588.171875 144.093063 12425.196289 145.089172 16852.419922 145.10112 668811.75 145.112823 20114.214844 146.105743 9327.50293 147.107162 5589.208008 147.11673 414267.75 148.111725 24391.5625 149.132507 157848.8125 152.118118 13376.355469 156.076462 12641.097656 157.081879 14806.613281 157.101105 537376.4375 158.092606 20987.042969 158.108978 57746.636719 159.104584 12484.604492 159.116699 506052.125 159.130341 14251.949219 161.132431 330819.5625 161.146454 14750.742188 163.147919 164765.375 164.118713 8394.822266 168.076843 29058.080078 169.080551 13334.381836 169.09729 19875.5625 170.108795 16652.021484 171.116669 401010.875 171.131332 18795.472656 172.123535 11715.109375 173.132401 477210.5625 174.139053 8954.43457 175.105087 21688.171875 175.119186 332098.09375 175.147995 650454.8125 176.073364 29132.798828 176.117935 23994.394531 176.152512 8157.180176 177.163696 376777.625 183.117111 13897.270508 184.124405 24333.4375 185.13237 275856.71875 186.138733 20272.585938 187.107254 176541.296875 187.119766 140028.09375 187.147858 427116.4375 188.118469 15859.993164 188.155731 98385.429688 189.121872 17253.580078 189.145676 11703.452148 189.150787 13582.65918 189.16362 796702.75 193.13324 114936.585938 197.132217 18906.8125 198.140228 24021.279297 199.128189 10683.34375 199.133942 7815.089355 199.148026 562769.0 200.156067 58735.664062 201.122925 15440.682617 201.163818 330763.40625 201.183365 9365.543945 211.147736 27127.964844 212.156006 14464.884766 213.163559 996670.1875 214.171539 183794.859375 215.17952 31473.152344 226.171295 42950.117188 227.179153 202816.34375 239.138901 199618.90625 239.179367 28044.767578 241.154007 9598.245117 241.194382 48385.1875 243.212036 10942.269531 244.179779 11418.736328 251.138626 17327.203125 253.154678 73100.0 254.202744 41437.335938 269.166382 42449.191406 269.226135 6404368.5 269.274414 34714.324219 269.286255 49469.140625 270.229797 82256.851562 298.2547 13041.901367 300.243988 20930.214844 301.246429 32163.029297 345.233398 10766.719727 381.309296 166091.625 382.308411 14429.292969 397.304443 17679.15625 399.246674 9557.455078 425.296234 65719.09375 443.335571 189393.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016352350 PEPMASS=443.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCC(N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N4O2/c1-19(13-14-22-21(3)11-7-16-26(22,4)5)9-6-10-20(2)15-18-30-25(28)29-17-8-12-23(27)24(31)32/h6,9-10,13-15,23H,7-8,11-12,16-18,27H2,1-5H3,(H,31,32)(H3,28,29,30)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=YGSXOSDGVDTDAM-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352350 SCANS=9323 53.201542 21281.910156 55.05508 59217.171875 56.270432 27104.650391 57.070621 27620.929688 59.013111 26561.070312 64.559013 24531.111328 67.055183 136171.109375 67.057968 23267.037109 69.070663 354627.0 70.06321 22334.066406 70.065887 239985.421875 79.054993 179422.84375 81.070511 1700115.125 81.075394 55042.601562 83.086182 232285.078125 84.081337 141709.75 87.576447 25019.267578 90.049553 27216.673828 91.054573 135377.9375 92.553436 126776.617188 93.06427 61558.109375 93.070374 1995294.0 93.075233 21036.339844 93.076691 37017.683594 93.159111 31093.414062 95.085991 2893888.5 95.091118 47301.503906 97.101608 72086.039062 105.070152 493696.3125 107.085854 1853180.25 107.091133 28119.119141 107.093246 69361.273438 109.094177 49979.730469 109.101532 865339.75 111.116882 134108.921875 112.087257 262561.46875 119.085693 2610862.75 121.092056 37521.089844 121.101334 1283762.125 121.110123 55524.511719 123.116814 423606.1875 124.086502 43091.757812 129.069611 34619.316406 129.508316 26548.371094 130.098541 27996.884766 131.085388 373975.09375 133.10112 1165699.25 135.116638 598300.625 137.132462 541763.4375 140.022736 30027.707031 142.077805 36404.882812 143.085449 370894.09375 143.128876 257904.328125 144.270096 28462.832031 145.089005 44120.066406 145.101074 1566904.5 147.105255 59421.105469 147.116653 876742.0625 149.132507 368274.03125 151.147675 27323.253906 156.093002 39361.757812 157.101059 1087983.625 158.094177 30167.134766 158.108307 96879.960938 159.116714 1196558.625 159.136459 36202.042969 161.132233 763801.8125 163.147949 433669.34375 171.116592 848803.625 171.131149 45613.941406 173.132401 993039.125 175.118927 882417.125 175.147888 1328613.5 177.163574 754509.125 185.132355 706722.5625 187.119339 434646.65625 187.147827 943404.5 188.156174 190366.34375 189.16362 1591755.125 189.181137 55795.183594 198.14064 82249.421875 199.147919 1282036.25 199.166641 40076.765625 200.155579 119355.484375 201.163589 694925.6875 213.163483 2132097.75 214.171417 380828.46875 215.179977 64836.660156 226.1716 81147.914062 227.179123 464383.875 239.180389 35398.46875 241.193924 132372.03125 254.201767 95389.4375 262.353424 29564.462891 269.166077 111778.40625 269.177582 68667.25 269.226013 15269888.0 269.273895 53551.90625 269.286346 111475.476562 269.303802 41302.332031 287.989227 31920.396484 301.246246 41020.003906 348.234802 30233.310547 381.309387 148280.0 425.295715 51853.394531 443.338806 174756.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352351 PEPMASS=443.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(=N)NCCCC(N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N4O2/c1-19(13-14-22-21(3)11-7-16-26(22,4)5)9-6-10-20(2)15-18-30-25(28)29-17-8-12-23(27)24(31)32/h6,9-10,13-15,23H,7-8,11-12,16-18,27H2,1-5H3,(H,31,32)(H3,28,29,30)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=YGSXOSDGVDTDAM-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:4524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352351 SCANS=9324 50.553951 2126.155029 61.966068 1971.811768 69.070587 3377.271729 70.065804 3680.084717 71.708893 2030.035522 71.914261 2364.316162 72.676949 2663.991211 81.070312 12736.925781 90.977013 3866.80542 92.549011 11285.644531 92.555359 4105.836426 93.070236 22337.082031 95.085953 24929.310547 105.069794 5098.581055 105.701347 2539.60791 107.085678 14213.259766 109.101341 10251.844727 119.085503 18236.878906 121.101257 11229.239258 131.085541 2921.080811 133.101044 10869.345703 135.116562 6964.462402 137.132645 5008.619141 141.320099 2276.236816 143.085068 2951.780762 143.129227 2871.03833 145.100784 11789.291992 147.116364 8970.836914 152.890472 2959.843262 156.286362 2821.726074 156.957932 2953.441162 157.101089 11060.336914 159.116348 9231.124023 161.131897 4406.661133 171.116516 6661.706055 173.132401 10965.693359 175.118774 10484.317383 175.147415 13527.973633 177.163498 7159.001465 185.132568 7469.753906 187.119217 5321.835449 187.147583 6943.926758 188.155884 3335.13501 189.163528 17288.167969 199.148285 12231.583984 201.163681 5389.080078 213.163315 19437.248047 214.171814 4705.44043 269.196381 6306.17334 269.225922 147701.859375 349.131256 2687.528809 375.210999 8733.855469 381.311279 5093.680176 400.983215 2577.0 443.239014 13654.668945 443.336273 20324.445312 458.744141 2893.852783 END IONS BEGIN IONS TITLE=CCMSLIB00016352352 PEPMASS=443.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCCNC(=N)N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N4O2/c1-19(13-14-22-21(3)11-7-16-26(22,4)5)9-6-10-20(2)15-18-29-23(24(31)32)12-8-17-30-25(27)28/h6,9-10,13-15,23,29H,7-8,11-12,16-18H2,1-5H3,(H,31,32)(H4,27,28,30)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=HXINJTJPESRDTC-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352352 SCANS=9325 52.430092 6602.189453 53.03952 14325.771484 55.055191 31645.228516 57.070808 14226.447266 67.055023 83374.15625 67.11274 6730.695312 67.305588 14223.517578 67.753326 8202.476562 69.070648 206803.9375 70.065964 94887.414062 70.758369 7262.991211 71.086273 7980.131836 74.843323 7901.642578 77.039742 11618.523438 79.054909 101478.382812 81.070534 863525.0625 83.086166 120818.429688 84.081398 122397.625 90.584297 8693.142578 91.05455 64538.25 92.549683 22799.712891 93.070412 1033729.75 94.065819 24547.263672 95.049622 23455.007812 95.060944 37014.671875 95.086021 1414769.25 96.089622 11473.55957 97.101547 50562.125 100.925781 7879.210938 105.070236 251776.046875 105.857277 9547.104492 107.085876 848576.75 108.600769 8157.009766 109.064888 11679.587891 109.101517 449461.84375 110.071548 36785.289062 111.074928 15868.94043 111.117233 78151.507812 111.124268 10469.540039 112.087341 132442.625 113.107887 13324.273438 114.102699 13147.830078 116.070953 25522.558594 117.070389 27372.90625 118.086243 12287.881836 119.085739 1123193.5 120.080299 8496.123047 121.101334 640865.1875 121.392242 9069.077148 122.103622 8234.445312 123.11692 252318.609375 124.086983 69771.992188 125.090553 13156.189453 128.070923 11686.623047 129.070007 18269.8125 129.102142 22160.636719 130.086502 49353.003906 131.085587 154780.015625 133.101212 577045.625 135.108124 7728.406738 135.116806 305666.875 135.127396 12595.327148 137.132446 285368.03125 138.020798 9837.912109 138.10257 10506.594727 138.135849 8265.717773 141.069336 10415.333008 141.102097 147297.734375 143.08551 187433.859375 143.129181 117588.171875 144.093063 12425.196289 145.089172 16852.419922 145.10112 668811.75 145.112823 20114.214844 146.105743 9327.50293 147.107162 5589.208008 147.11673 414267.75 148.111725 24391.5625 149.132507 157848.8125 152.118118 13376.355469 156.076462 12641.097656 157.081879 14806.613281 157.101105 537376.4375 158.092606 20987.042969 158.108978 57746.636719 159.104584 12484.604492 159.116699 506052.125 159.130341 14251.949219 161.132431 330819.5625 161.146454 14750.742188 163.147919 164765.375 164.118713 8394.822266 168.076843 29058.080078 169.080551 13334.381836 169.09729 19875.5625 170.108795 16652.021484 171.116669 401010.875 171.131332 18795.472656 172.123535 11715.109375 173.132401 477210.5625 174.139053 8954.43457 175.105087 21688.171875 175.119186 332098.09375 175.147995 650454.8125 176.073364 29132.798828 176.117935 23994.394531 176.152512 8157.180176 177.163696 376777.625 183.117111 13897.270508 184.124405 24333.4375 185.13237 275856.71875 186.138733 20272.585938 187.107254 176541.296875 187.119766 140028.09375 187.147858 427116.4375 188.118469 15859.993164 188.155731 98385.429688 189.121872 17253.580078 189.145676 11703.452148 189.150787 13582.65918 189.16362 796702.75 193.13324 114936.585938 197.132217 18906.8125 198.140228 24021.279297 199.128189 10683.34375 199.133942 7815.089355 199.148026 562769.0 200.156067 58735.664062 201.122925 15440.682617 201.163818 330763.40625 201.183365 9365.543945 211.147736 27127.964844 212.156006 14464.884766 213.163559 996670.1875 214.171539 183794.859375 215.17952 31473.152344 226.171295 42950.117188 227.179153 202816.34375 239.138901 199618.90625 239.179367 28044.767578 241.154007 9598.245117 241.194382 48385.1875 243.212036 10942.269531 244.179779 11418.736328 251.138626 17327.203125 253.154678 73100.0 254.202744 41437.335938 269.166382 42449.191406 269.226135 6404368.5 269.274414 34714.324219 269.286255 49469.140625 270.229797 82256.851562 298.2547 13041.901367 300.243988 20930.214844 301.246429 32163.029297 345.233398 10766.719727 381.309296 166091.625 382.308411 14429.292969 397.304443 17679.15625 399.246674 9557.455078 425.296234 65719.09375 443.335571 189393.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016352353 PEPMASS=443.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCCNC(=N)N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N4O2/c1-19(13-14-22-21(3)11-7-16-26(22,4)5)9-6-10-20(2)15-18-29-23(24(31)32)12-8-17-30-25(27)28/h6,9-10,13-15,23,29H,7-8,11-12,16-18H2,1-5H3,(H,31,32)(H4,27,28,30)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=HXINJTJPESRDTC-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352353 SCANS=9326 53.201542 21281.910156 55.05508 59217.171875 56.270432 27104.650391 57.070621 27620.929688 59.013111 26561.070312 64.559013 24531.111328 67.055183 136171.109375 67.057968 23267.037109 69.070663 354627.0 70.06321 22334.066406 70.065887 239985.421875 79.054993 179422.84375 81.070511 1700115.125 81.075394 55042.601562 83.086182 232285.078125 84.081337 141709.75 87.576447 25019.267578 90.049553 27216.673828 91.054573 135377.9375 92.553436 126776.617188 93.06427 61558.109375 93.070374 1995294.0 93.075233 21036.339844 93.076691 37017.683594 93.159111 31093.414062 95.085991 2893888.5 95.091118 47301.503906 97.101608 72086.039062 105.070152 493696.3125 107.085854 1853180.25 107.091133 28119.119141 107.093246 69361.273438 109.094177 49979.730469 109.101532 865339.75 111.116882 134108.921875 112.087257 262561.46875 119.085693 2610862.75 121.092056 37521.089844 121.101334 1283762.125 121.110123 55524.511719 123.116814 423606.1875 124.086502 43091.757812 129.069611 34619.316406 129.508316 26548.371094 130.098541 27996.884766 131.085388 373975.09375 133.10112 1165699.25 135.116638 598300.625 137.132462 541763.4375 140.022736 30027.707031 142.077805 36404.882812 143.085449 370894.09375 143.128876 257904.328125 144.270096 28462.832031 145.089005 44120.066406 145.101074 1566904.5 147.105255 59421.105469 147.116653 876742.0625 149.132507 368274.03125 151.147675 27323.253906 156.093002 39361.757812 157.101059 1087983.625 158.094177 30167.134766 158.108307 96879.960938 159.116714 1196558.625 159.136459 36202.042969 161.132233 763801.8125 163.147949 433669.34375 171.116592 848803.625 171.131149 45613.941406 173.132401 993039.125 175.118927 882417.125 175.147888 1328613.5 177.163574 754509.125 185.132355 706722.5625 187.119339 434646.65625 187.147827 943404.5 188.156174 190366.34375 189.16362 1591755.125 189.181137 55795.183594 198.14064 82249.421875 199.147919 1282036.25 199.166641 40076.765625 200.155579 119355.484375 201.163589 694925.6875 213.163483 2132097.75 214.171417 380828.46875 215.179977 64836.660156 226.1716 81147.914062 227.179123 464383.875 239.180389 35398.46875 241.193924 132372.03125 254.201767 95389.4375 262.353424 29564.462891 269.166077 111778.40625 269.177582 68667.25 269.226013 15269888.0 269.273895 53551.90625 269.286346 111475.476562 269.303802 41302.332031 287.989227 31920.396484 301.246246 41020.003906 348.234802 30233.310547 381.309387 148280.0 425.295715 51853.394531 443.338806 174756.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352354 PEPMASS=443.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCCNC(=N)N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N4O2/c1-19(13-14-22-21(3)11-7-16-26(22,4)5)9-6-10-20(2)15-18-29-23(24(31)32)12-8-17-30-25(27)28/h6,9-10,13-15,23,29H,7-8,11-12,16-18H2,1-5H3,(H,31,32)(H4,27,28,30)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=HXINJTJPESRDTC-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:4524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352354 SCANS=9327 50.553951 2126.155029 61.966068 1971.811768 69.070587 3377.271729 70.065804 3680.084717 71.708893 2030.035522 71.914261 2364.316162 72.676949 2663.991211 81.070312 12736.925781 90.977013 3866.80542 92.549011 11285.644531 92.555359 4105.836426 93.070236 22337.082031 95.085953 24929.310547 105.069794 5098.581055 105.701347 2539.60791 107.085678 14213.259766 109.101341 10251.844727 119.085503 18236.878906 121.101257 11229.239258 131.085541 2921.080811 133.101044 10869.345703 135.116562 6964.462402 137.132645 5008.619141 141.320099 2276.236816 143.085068 2951.780762 143.129227 2871.03833 145.100784 11789.291992 147.116364 8970.836914 152.890472 2959.843262 156.286362 2821.726074 156.957932 2953.441162 157.101089 11060.336914 159.116348 9231.124023 161.131897 4406.661133 171.116516 6661.706055 173.132401 10965.693359 175.118774 10484.317383 175.147415 13527.973633 177.163498 7159.001465 185.132568 7469.753906 187.119217 5321.835449 187.147583 6943.926758 188.155884 3335.13501 189.163528 17288.167969 199.148285 12231.583984 201.163681 5389.080078 213.163315 19437.248047 214.171814 4705.44043 269.196381 6306.17334 269.225922 147701.859375 349.131256 2687.528809 375.210999 8733.855469 381.311279 5093.680176 400.983215 2577.0 443.239014 13654.668945 443.336273 20324.445312 458.744141 2893.852783 END IONS BEGIN IONS TITLE=CCMSLIB00016352355 PEPMASS=401.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Retinal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(N)=O)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C24H36N2O3/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)13-15-26-21(23(28)29)16-22(25)27/h6,8-9,11-13,21,26H,7,10,14-16H2,1-5H3,(H2,25,27)(H,28,29)/b9-6+,12-11+,17-8+,18-13+ INCHIAUX=OLIHDROLVBLDQH-APPAOJDWSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352355 SCANS=9328 51.934361 1877.431763 58.18306 2160.291016 60.64518 2227.346924 67.054893 5184.474121 69.070747 13387.275391 69.223022 1985.173706 71.61676 2480.312988 79.054741 7941.858887 81.066109 3657.484375 81.070518 61758.265625 83.086159 4020.407959 84.081123 2875.104736 88.03949 2781.890381 91.054688 8301.615234 92.552361 8774.041992 93.070374 66235.3125 95.049583 2488.502197 95.086014 89847.210938 100.674469 2470.589111 102.62001 2538.494141 105.070229 18888.291016 107.085892 48001.800781 109.101517 33244.382812 111.117104 7208.183594 119.085732 71836.8125 121.101372 49568.511719 122.104591 3385.059814 123.11692 18418.375 128.07074 5512.76123 131.085388 10214.680664 133.060898 6722.54541 133.101166 42696.273438 135.116806 19203.205078 137.132553 12807.494141 143.085358 10058.317383 144.080521 10268.6875 145.060745 17749.902344 145.100983 39433.328125 146.059311 4063.17749 147.116684 31471.701172 149.132446 11486.676758 154.085785 4626.277344 156.092926 2592.677979 157.101166 33818.835938 158.108963 4350.983887 159.116409 37512.617188 161.132263 18587.466797 163.147507 13739.978516 170.109528 3082.16333 171.11647 34762.085938 173.132065 28611.107422 175.148041 42909.539062 177.163605 22925.238281 185.132324 22371.166016 187.147964 29274.474609 188.071503 3678.210449 188.155685 9752.265625 189.163803 42897.808594 190.167923 2580.566162 199.148193 40505.542969 200.155136 5068.956055 201.12352 6848.694336 201.163651 24971.369141 213.163437 71647.070312 214.171677 17049.826172 217.097382 6787.52832 226.172119 2690.083252 227.179016 15401.615234 254.202133 3529.393311 269.226044 377021.125 286.224335 8258.595703 383.243561 3835.557617 383.324249 4013.009277 401.278595 14298.166016 410.153534 3373.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016352356 PEPMASS=402.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(=O)O)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C24H35NO4/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)13-15-25-21(23(28)29)16-22(26)27/h6,8-9,11-13,21,25H,7,10,14-16H2,1-5H3,(H,26,27)(H,28,29)/b9-6+,12-11+,17-8+,18-13+ INCHIAUX=JLWUKYVIQZDMCD-APPAOJDWSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352356 SCANS=9329 52.64653 2149.531494 54.024559 2138.301025 55.05534 2408.935791 59.309299 2883.831543 60.410061 1983.023438 60.957569 2219.381348 66.56546 2153.169678 67.05481 4032.79126 69.070503 7609.062012 69.604187 2145.14917 79.054962 2565.020752 79.50769 3055.027588 81.070534 29108.865234 83.049957 3945.05249 83.08606 7432.434082 84.081322 5167.365234 85.065208 3415.713135 86.060303 2975.43335 88.039757 8344.582031 91.054642 2640.419189 92.549637 7001.934082 92.554932 3774.365479 93.070549 24221.460938 94.073753 3989.913818 95.049393 2897.364014 95.086037 55961.726562 95.176239 2538.375488 96.089447 5731.416504 97.065018 6809.752441 99.081009 3924.716309 100.039619 3012.912598 100.07592 5672.343262 102.055496 3492.308838 102.09169 6412.374512 105.070168 23743.560547 107.085823 36967.871094 108.089371 3488.388428 109.065399 3107.286377 109.101532 48420.699219 110.104851 3982.820068 111.046593 2491.654297 111.080803 5871.841797 111.11734 5691.526367 114.055183 5736.31543 116.070908 6237.057617 119.085609 35105.480469 119.093369 3322.768799 120.089149 7183.717773 121.101257 41458.210938 121.109032 3270.959717 122.104736 3841.620605 123.080421 3313.665771 123.116898 34224.34375 124.120743 3452.722656 125.09639 16798.947266 128.034119 6335.662598 128.07074 35155.351562 130.086319 17551.501953 131.085403 6271.842285 132.065948 3821.953369 132.080856 10503.382812 133.101227 32903.671875 134.105301 3067.989014 135.080536 3522.038574 135.116913 16309.271484 137.096954 3246.792725 137.132416 17466.273438 139.111938 7877.722168 141.136871 2334.797607 145.060852 4194.669434 145.100998 14857.855469 146.045273 13477.09082 146.104813 4392.420898 147.116745 52819.738281 148.075562 54852.488281 148.12085 3335.649658 149.132797 10410.878906 151.112091 3002.628662 157.101257 9274.912109 158.105011 5214.645996 159.116318 12917.31543 161.132477 26995.4375 162.058075 6375.499512 163.14798 6388.884766 165.055023 5189.241699 165.127869 13221.235352 166.086884 4638.402832 166.122833 2797.548096 168.102173 4031.583252 171.116745 5635.553711 172.120224 4416.336914 173.132645 8779.37207 174.137131 4219.07666 175.147995 18639.355469 176.152252 5869.792969 177.163376 42298.085938 178.086746 9862.910156 179.142883 2952.261963 185.132477 7074.787109 186.13559 3435.22168 187.148254 4670.383301 188.090317 2918.897949 188.105682 2873.822754 189.163986 10276.467773 190.167542 5022.976074 194.080902 42311.128906 194.11824 6525.374512 199.148392 6989.695801 200.152405 5086.683105 201.164352 6973.530273 203.179367 91379.585938 205.158417 5196.196777 209.153091 4734.223145 213.164337 8299.117188 214.167999 10452.771484 215.179138 3157.354492 219.174393 16140.875 221.189697 42633.65625 221.781082 2743.303711 227.180344 3897.821533 228.149002 13844.486328 229.159348 2788.406006 269.226044 26282.421875 270.229492 75029.28125 283.206512 4080.278076 285.220734 4309.722656 287.231995 2811.656494 322.203735 3756.932129 384.251221 4050.618652 384.290894 47423.359375 402.264282 290783.5 406.623108 2912.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352357 PEPMASS=419.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Retinal (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CC(=O)O)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C24H35NO4/c1-17(11-12-20-19(3)10-7-14-24(20,4)5)8-6-9-18(2)13-15-25-21(23(28)29)16-22(26)27/h6,8-9,11-13,21,25H,7,10,14-16H2,1-5H3,(H,26,27)(H,28,29)/b9-6+,12-11+,17-8+,18-13+ INCHIAUX=JLWUKYVIQZDMCD-APPAOJDWSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352357 SCANS=9330 55.055069 4659.979492 57.070621 5893.388184 57.327862 2826.450439 67.055023 5122.641602 69.070732 26379.257812 70.06588 78284.34375 72.081589 19416.744141 79.055 6479.043945 81.066063 5116.376953 81.070534 71364.46875 82.065559 6064.23291 83.073418 9967.942383 83.08606 11289.211914 84.045013 17142.103516 84.081482 31791.767578 86.024323 5124.868652 87.055847 39564.015625 88.039932 3874.54834 91.054626 6452.358887 92.553009 17396.8125 93.070396 40512.570312 94.065727 19675.90625 95.048798 2904.223633 95.073311 11099.331055 95.086014 117370.851562 95.092117 3809.831787 96.081253 28583.628906 97.101791 5860.944336 98.096657 4446.823242 99.055763 7085.123535 99.091957 3614.17334 100.039558 8773.594727 100.076202 4564.623535 101.071747 3582.342529 105.070312 45592.601562 106.065613 3783.693115 106.0784 4318.150391 107.078987 4939.542969 107.085854 70851.445312 108.08139 19708.927734 108.08783 4695.817871 109.064957 4887.331055 109.101517 101622.101562 110.071533 4293.72168 110.097 5115.653809 111.117104 12320.375977 114.055229 59234.96875 114.102859 10627.554688 114.667549 2854.706299 115.087044 19832.896484 116.034477 4592.478027 116.070862 104612.148438 117.065392 20450.974609 119.08577 85980.195312 120.081161 3804.468994 121.101318 89297.234375 121.109673 2516.459473 122.09655 6147.266113 122.104797 8085.480957 123.10424 5034.405762 123.116943 82132.257812 124.07605 2879.349609 127.050133 4222.849121 127.086609 9889.578125 128.034271 39330.734375 128.070694 102986.382812 128.080261 4824.26123 129.093124 3043.856689 130.08609 10841.588867 131.08548 47227.730469 131.87619 2761.112061 132.080795 6864.543457 132.093262 24331.375 133.060745 65922.007812 133.101212 135600.09375 134.095886 16683.095703 135.116821 41561.8125 136.111877 16254.481445 137.132401 186148.75 138.055206 3697.906982 140.069992 3746.688965 141.101776 6938.984375 142.050018 3660.467773 142.086197 6627.137207 143.044907 6436.633789 143.083771 11394.365234 144.080597 4210.318359 144.092728 4666.104004 145.060745 288237.125 145.100082 112189.515625 146.044632 11896.345703 146.0952 15553.262695 147.104248 17508.115234 147.116562 82866.96875 148.075531 4249.335938 148.111786 102946.554688 149.119949 16281.62793 149.132523 26222.546875 150.127441 13769.211914 151.086807 7466.654785 152.070435 6870.856934 156.076889 7157.633789 157.100906 34455.027344 158.094223 4998.30127 158.108459 4113.033203 159.077332 4350.431641 159.116669 60537.84375 160.111557 9723.59375 161.119797 5657.375488 161.132233 53947.898438 162.126495 16747.744141 163.136337 3351.891602 163.147644 19522.642578 164.069534 4152.17041 164.143555 4163.403809 165.102066 8672.087891 165.126694 5506.132812 165.13942 4113.730957 166.086304 9214.621094 166.109756 6510.630859 167.117981 6324.59375 168.064972 7176.091797 168.101562 6127.046387 169.100998 3519.790527 171.116608 20601.361328 173.132446 69286.867188 174.126862 4750.65332 175.148254 43021.179688 177.16362 45748.921875 178.158356 7284.469727 179.11795 10361.455078 180.065262 25718.275391 180.101547 4577.398438 185.092148 14579.702148 185.131912 19983.529297 187.108246 11151.31543 187.147934 44963.722656 188.142334 4756.671387 189.163788 35867.480469 190.158905 9268.777344 191.117966 5209.713379 191.179443 5259.341309 192.065216 5491.957031 192.101547 20126.662109 193.11026 4363.658203 193.13327 8575.572266 194.080933 11218.371094 194.117249 13927.410156 197.091949 81341.796875 197.12944 19984.869141 198.138702 4341.094238 199.147812 23847.345703 200.154694 5139.995117 201.163544 13204.704102 202.158417 5509.894043 203.179138 12707.574219 205.133575 5979.211914 205.183472 4350.752441 206.116943 8448.894531 206.19046 11007.887695 209.092102 48408.734375 209.12735 3739.641357 210.099426 29390.556641 210.13591 7505.033203 211.107437 37801.609375 211.14476 14118.87207 213.163391 36505.300781 214.172073 4657.48584 215.179718 15230.760742 218.118622 4191.837402 220.133362 8274.492188 223.107315 13717.28125 223.14444 6452.557129 225.123672 3524.20459 227.179337 10715.023438 229.118057 8294.193359 232.132416 3401.929688 243.210266 75299.054688 248.163925 4602.182617 249.123062 4971.291992 251.137695 3769.206055 253.194641 8615.286133 255.210205 4289.80957 257.226044 4543.882324 263.13858 8231.282227 264.147064 9304.821289 264.182098 5247.731445 265.154633 13730.823242 265.718658 2991.191406 268.216278 5636.598145 269.226105 111236.96875 270.221161 15241.849609 271.23584 5877.399902 285.244934 120994.179688 286.224182 14952.755859 286.252716 71868.539062 287.23468 12729.526367 288.267395 23657.28125 296.236298 5449.734863 303.240784 14572.283203 304.226135 10220.395508 306.280243 4396.405273 321.216553 34753.628906 321.253845 28248.458984 340.298615 9038.489258 342.24295 14618.797852 342.312317 5427.437988 356.293579 8072.872559 357.32782 18696.015625 383.306061 22846.179688 384.248657 5059.745117 384.289764 45330.003906 401.276764 186581.625 401.316772 324818.875 402.301147 5009.453125 419.28772 4200.440918 419.324341 69920.546875 419.369995 19133.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016352358 PEPMASS=433.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Retinal (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCC(=O)O)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H37NO4/c1-18(11-12-21-20(3)10-7-16-25(21,4)5)8-6-9-19(2)15-17-26-22(24(29)30)13-14-23(27)28/h6,8-9,11-12,15,22,26H,7,10,13-14,16-17H2,1-5H3,(H,27,28)(H,29,30)/b9-6+,12-11+,18-8+,19-15+ INCHIAUX=AGGZOSYKBOOPNM-BGOSPGJOSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352358 SCANS=9331 53.5536 2232.598389 55.040081 2460.299805 55.05508 3996.531006 56.527111 3113.12085 62.50238 2553.138428 62.93914 2867.434326 67.055008 2882.83374 68.050171 7100.548828 69.07058 21415.226562 70.065857 14907.871094 73.527206 2707.936523 79.054802 8478.498047 81.070488 53370.289062 83.073677 16630.001953 83.086143 7665.598633 84.045036 54039.09375 84.081123 10069.708008 86.06057 7337.998535 87.055794 3280.589355 91.054863 8623.245117 92.551628 21934.865234 93.070374 53411.113281 94.065643 16854.832031 95.049362 4235.09082 95.066978 2785.138672 95.073334 10234.442383 95.085983 111381.453125 95.09214 5608.833008 96.044434 3816.518555 96.081093 20204.244141 97.1017 5066.103516 98.060272 6109.880859 98.096809 3554.460205 98.621094 3169.698975 101.071167 19972.148438 105.070267 33572.269531 106.07795 5966.15625 107.073479 3014.405518 107.085876 61470.832031 108.080673 15017.245117 109.064987 4957.621582 109.089363 4441.144531 109.101463 87573.8125 110.962257 2641.606201 111.080879 3343.161377 111.116737 11064.913086 113.071457 15897.873047 114.04731 5488.487793 114.055229 104905.484375 114.091347 4615.293945 114.102943 5482.236816 114.154327 2975.549561 117.070061 9783.286133 119.085678 77728.78125 120.081039 5952.385742 121.101303 80442.203125 122.096764 4840.847168 122.104637 7605.302734 123.116913 88090.4375 126.055161 3286.400879 127.111816 3377.251221 128.034225 9720.333008 128.070755 11869.639648 129.065582 6751.474121 130.049881 300720.34375 130.057587 4261.155273 130.086639 20304.566406 130.095261 4621.105957 131.085602 54199.699219 132.093552 24236.154297 132.102219 4840.257812 132.409927 3819.410156 133.101089 157329.890625 134.096436 21468.910156 135.105774 6033.262695 135.116684 39700.84375 136.112045 8477.521484 137.132355 174953.15625 137.14296 7351.477539 138.127945 3056.50293 139.049423 4604.064453 141.102112 3859.038574 142.038544 5741.081055 142.049866 182618.875 142.058395 3001.854248 142.086304 8874.336914 143.085175 16324.768555 143.117554 7527.760254 144.080887 3249.267822 144.092926 7677.798828 145.060791 26289.474609 145.101135 101822.554688 146.096298 24066.1875 147.076462 42263.628906 147.104095 27202.677734 147.116623 63748.164062 148.075455 8922.210938 148.111847 88728.578125 149.119995 21607.046875 149.132492 22677.490234 150.12796 4703.919922 151.823273 2904.341309 156.065125 3322.197754 157.060577 51307.925781 157.101257 38002.234375 158.78299 3287.593506 159.076309 351575.1875 159.116562 48535.246094 160.06012 8951.289062 160.112289 9284.051758 161.120041 5616.96875 161.132141 44257.054688 162.090973 7530.551758 162.127167 20218.503906 163.147888 11853.640625 164.143036 3317.743896 165.10199 6714.599121 165.127121 4096.382324 166.086029 8329.571289 168.064896 3710.958984 171.116837 22558.240234 172.060226 5686.785645 173.132294 68028.34375 175.147919 40855.949219 177.163651 29320.871094 178.159302 5283.456055 180.101837 3668.247314 182.080994 30947.943359 183.11676 8996.587891 185.132538 19748.216797 187.148102 50893.335938 188.07019 9345.24707 189.163391 38938.0625 190.158783 9624.80957 191.179337 4571.66748 194.080612 29736.822266 197.093399 3698.111084 197.13208 8547.311523 199.107391 22153.326172 199.147858 29179.822266 201.123154 14768.038086 201.162781 14819.96875 203.139084 14389.899414 203.17984 6170.114258 205.181808 7610.335449 206.190201 8207.162109 207.088974 13422.639648 208.097229 38551.089844 211.107361 47312.054688 211.147827 4245.393555 213.16333 36534.660156 215.179291 15730.901367 216.138031 4228.188965 220.096268 13510.463867 223.107025 23742.652344 224.115036 48874.082031 225.122757 26044.427734 225.164185 3582.043701 226.106995 4989.065918 227.178848 8789.098633 233.148956 9417.193359 237.12294 8712.981445 241.193481 3971.312744 242.203247 4509.856934 243.134979 6930.976562 243.210648 101397.960938 246.112503 4130.309082 248.128738 3418.358643 253.19313 7261.842285 255.212204 3473.938721 259.166382 16095.901367 260.127777 5234.393066 262.143829 13016.245117 263.138977 8679.605469 268.217987 8987.047852 269.226166 112644.335938 270.221588 23972.597656 277.154236 7610.998535 278.162415 14269.662109 279.168671 20450.376953 285.244934 149167.109375 286.224152 15716.15332 286.253082 37395.300781 287.234375 11840.474609 288.191193 3854.928467 291.169464 5352.110352 321.219513 4062.982422 334.200775 3607.212402 335.232269 74441.601562 335.270111 7271.76709 369.291412 7380.353027 383.195465 3961.611084 398.26828 11896.491211 401.210052 4318.398926 415.29483 757606.0 433.258026 35635.167969 433.310699 10263.769531 433.35611 4985.248047 436.357697 3885.054932 END IONS BEGIN IONS TITLE=CCMSLIB00016352359 PEPMASS=415.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCC(N)=O)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H38N2O3/c1-18(11-12-21-20(3)10-7-16-25(21,4)5)8-6-9-19(2)15-17-27-22(24(29)30)13-14-23(26)28/h6,8-9,11-12,15,22,27H,7,10,13-14,16-17H2,1-5H3,(H2,26,28)(H,29,30)/b9-6+,12-11+,18-8+,19-15+ INCHIAUX=DFQXBBBWNMTNMH-BGOSPGJOSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352359 SCANS=9332 51.705059 2726.513672 55.055168 10800.957031 57.070839 3434.280518 67.055 27552.705078 67.30584 3599.585449 69.067093 5831.945801 69.070648 71730.078125 73.990059 3152.365234 77.039436 3462.432861 79.054909 43240.570312 79.426567 3129.804443 81.070503 334497.875 81.077538 5191.35791 83.086166 45458.808594 84.045433 3160.615479 86.492897 2810.473389 90.388519 2836.000488 91.054604 33100.597656 92.551628 31934.697266 93.070389 404714.90625 93.076653 6791.67334 95.049797 10016.636719 95.085999 529353.125 97.10141 16642.71875 105.063133 3517.577637 105.070236 106959.179688 107.085831 325157.90625 109.065018 5102.471191 109.101486 171645.265625 111.117088 29481.626953 117.07032 11424.966797 119.079147 7948.533691 119.085709 417594.53125 121.094467 6062.691406 121.101303 259952.390625 123.080269 4175.757324 123.116829 83583.789062 128.062256 4417.586914 129.069809 8120.87793 130.050095 10495.958984 131.08551 64117.199219 133.092957 3438.213135 133.101135 206415.859375 135.116852 116778.648438 135.12735 5026.684082 137.132462 79591.429688 139.968903 3341.171875 141.10199 4361.43457 142.049255 4641.125 142.077805 5579.147461 143.085403 71468.726562 144.09288 8028.569824 145.089279 4296.554199 145.101105 238866.875 145.113098 6716.293457 147.116745 167571.328125 149.132355 65892.007812 150.54039 4292.056152 156.093277 6951.006836 157.087799 6518.496094 157.101089 223976.953125 157.114563 5115.624023 158.109039 25094.099609 159.07634 11254.967773 159.103195 6943.340332 159.116669 188701.734375 159.130173 4104.228516 160.124496 7534.505859 161.118881 6242.35791 161.132263 117403.03125 163.147888 54554.289062 169.100754 5136.072266 170.109161 10557.540039 170.370331 3508.921631 171.116653 148430.515625 172.123383 9427.477539 173.132355 162679.28125 174.139313 4159.584473 175.135483 4187.834961 175.147934 248938.1875 177.163635 146605.25 183.117355 5721.290039 184.124451 11153.077148 185.132324 117815.492188 186.140717 5216.146973 187.107712 5817.696777 187.14801 174818.5 188.15564 47854.949219 188.950241 3628.921631 189.145874 3364.124023 189.163651 268140.46875 192.771576 3884.868896 197.13176 7070.111816 198.140106 10465.31543 199.133194 6268.236328 199.147949 230847.53125 199.166763 6976.024902 200.155701 23371.861328 201.163651 124828.617188 211.147934 13990.643555 212.15477 7648.952637 213.147354 5419.310547 213.163483 400599.78125 214.171188 71132.304688 215.179199 11501.636719 226.170944 19855.085938 227.17923 72609.804688 239.178497 8254.842773 241.194229 17528.818359 245.112808 5554.265137 246.112686 11411.253906 254.20253 18142.539062 269.166168 17618.835938 269.177795 13118.152344 269.226013 2335687.25 269.273895 12244.777344 269.286316 15815.555664 354.306763 9927.188477 415.286987 7573.82373 END IONS BEGIN IONS TITLE=CCMSLIB00016352360 PEPMASS=415.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCC(N)=O)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H38N2O3/c1-18(11-12-21-20(3)10-7-16-25(21,4)5)8-6-9-19(2)15-17-27-22(24(29)30)13-14-23(26)28/h6,8-9,11-12,15,22,27H,7,10,13-14,16-17H2,1-5H3,(H2,26,28)(H,29,30)/b9-6+,12-11+,18-8+,19-15+ INCHIAUX=DFQXBBBWNMTNMH-BGOSPGJOSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352360 SCANS=9333 55.054951 12049.566406 55.103291 2513.526855 57.07061 4132.594727 61.66571 3115.599121 67.054993 22368.537109 67.305817 4021.699951 69.067177 3897.915039 69.070663 61286.675781 73.221207 3311.068604 76.101288 3080.796387 77.039513 3465.827881 78.560806 2861.52832 79.054871 37406.207031 81.070534 254899.0625 81.074562 3090.738525 83.086159 28873.408203 91.05468 25875.117188 92.548027 3273.391846 92.553177 5468.348633 93.070396 332694.0625 93.075211 5225.550293 93.076508 7430.565918 95.049278 8628.130859 95.086021 382068.25 95.091347 6666.45752 97.101357 7717.197754 105.063087 3487.407471 105.070267 82796.554688 107.085869 253980.890625 107.096497 4730.187988 109.064957 5682.624512 109.094131 6562.223633 109.101532 121910.226562 111.117172 19163.931641 117.069923 10867.602539 119.085732 326673.15625 121.101334 200792.625 121.110237 6642.066406 123.116997 68379.726562 129.070084 11329.3125 130.04953 3451.551514 130.07785 3869.212402 131.085602 51007.382812 133.101212 179129.625 133.10939 2190.510254 135.116852 94136.742188 137.132431 68849.34375 142.077866 7092.666016 143.085587 61883.25 144.080521 8045.351074 144.092331 5491.21582 145.101089 181004.609375 147.105316 5834.166016 147.116806 119022.609375 147.976807 3190.106934 149.132477 46853.667969 156.092651 7014.515625 157.101151 158576.40625 157.110809 3762.541016 158.10878 11339.129883 159.077133 3711.91626 159.11676 161059.984375 161.132431 90737.773438 161.142746 2186.777832 163.148041 48379.128906 170.109253 4241.862793 171.116745 120145.671875 171.131317 7770.253906 172.124649 6225.348633 173.132416 140089.84375 173.144913 2915.599854 174.139374 3995.910889 175.148026 188887.9375 175.160263 3441.015381 177.163651 100891.007812 183.116623 6042.214355 184.124466 9392.799805 185.132553 88049.4375 186.140396 5583.861328 187.148193 137657.484375 187.16188 2717.548828 188.155823 35538.089844 189.150864 5718.408691 189.163651 230938.09375 197.132446 3862.501465 198.140137 10326.038086 199.148071 190824.40625 199.166931 7067.61084 200.155914 18041.451172 201.163696 100765.273438 211.148422 6748.524902 213.163589 309750.8125 214.171524 60877.855469 215.179535 7927.672363 226.171814 16626.042969 227.178955 57560.511719 239.17894 9544.692383 241.194977 11214.983398 254.202972 17239.511719 267.607178 3304.294434 269.16629 12301.723633 269.226105 1722113.25 269.272491 6327.678223 269.28653 12495.700195 274.944214 4202.791016 354.306122 5428.852539 END IONS BEGIN IONS TITLE=CCMSLIB00016352361 PEPMASS=344.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Retinal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCC(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C22H33NO2/c1-17(8-6-9-18(2)13-15-23-16-21(24)25)11-12-20-19(3)10-7-14-22(20,4)5/h6,8-9,11-13,23H,7,10,14-16H2,1-5H3,(H,24,25)/b9-6+,12-11+,17-8+,18-13+ INCHIAUX=NFLDLOMAHPHQBY-APPAOJDWSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352361 SCANS=9334 51.888222 1750.995972 60.045269 16341.246094 64.60775 2330.209717 67.05497 5846.928223 69.070671 9871.779297 71.223618 1980.21228 78.273643 2108.657959 79.054863 4042.943848 81.070541 36064.148438 83.086014 4822.804199 85.065483 2933.815186 88.039886 155287.234375 91.055008 5075.041016 92.553871 2898.107666 93.070396 19881.984375 94.065804 4362.64502 95.049622 3110.773926 95.086052 72421.4375 95.09214 4336.725098 97.101822 2985.324219 98.097023 3241.744385 100.076111 4790.590332 102.055428 7155.743652 105.070351 15625.682617 105.824417 2436.631104 107.08593 43229.984375 108.081078 11273.761719 109.065041 3491.05127 109.10144 27704.900391 111.117493 5523.801758 114.055496 4049.853027 116.070801 2373.5896 116.107307 3306.466553 118.05024 4326.86377 119.085587 29707.300781 121.101334 26385.322266 123.117073 27857.123047 128.070618 41579.445312 130.801178 2159.928711 131.085785 9046.52832 132.06601 2898.825928 132.093582 2882.265869 133.101135 80275.796875 135.116852 22791.248047 137.13237 128130.835938 137.143143 4969.538574 138.102432 3806.442383 140.070572 33458.359375 142.050064 4547.3125 143.085251 5729.010254 144.080811 4152.238281 144.101578 11261.817383 145.083878 4545.035156 145.101212 32754.628906 146.081955 4266.324707 147.116425 21748.904297 148.113602 2398.593994 149.132736 10976.37793 149.483673 2395.394043 152.070602 23653.496094 153.078323 58158.171875 154.08609 32461.751953 157.101685 9223.960938 158.082031 4090.198975 159.117157 16617.330078 160.060364 4299.779297 161.132233 20263.75 163.148422 7240.612305 166.086563 5219.135254 168.101669 3783.400146 171.116837 5262.734375 173.132126 23013.808594 175.148468 13510.6875 177.164337 9459.196289 179.665405 2206.236572 180.10141 2481.056396 182.118896 3238.639404 185.132507 6273.467773 187.147461 12910.28125 189.163864 13611.225586 192.101532 5521.274414 194.117203 6746.912109 199.148651 9005.633789 201.163986 7724.88623 206.066101 4033.766602 206.117508 20293.291016 207.126129 6577.130371 208.132767 16807.837891 213.164291 9954.416016 214.13356 3733.204102 218.100693 5192.333008 220.13266 4612.527832 243.210632 24022.089844 257.224731 14422.263672 258.184662 2842.824951 260.139587 2779.421143 264.195404 36486.984375 269.226501 28589.134766 298.197052 3421.194092 298.227783 13078.166016 300.244812 5148.227051 312.178772 12066.686523 326.195221 12033.725586 344.203339 15030.591797 344.259308 186686.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016352362 PEPMASS=424.296 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2cnc[nH]2)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H37N3O2/c1-19(11-12-23-21(3)10-7-14-26(23,4)5)8-6-9-20(2)13-15-28-24(25(30)31)16-22-17-27-18-29-22/h6,8-9,11-13,17-18,24,28H,7,10,14-16H2,1-5H3,(H,27,29)(H,30,31)/b9-6+,12-11+,19-8+,20-13+ INCHIAUX=ASTMEHLEAZSVFM-GOJWRCSBSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352362 SCANS=9335 50.633541 26500.408203 53.039631 40978.785156 55.055111 113377.484375 55.981361 26861.361328 57.070839 42413.699219 67.054947 286184.0625 67.260971 26806.066406 67.911522 29097.523438 69.070679 700840.5 71.677513 31063.568359 77.039284 31883.074219 79.054832 351368.0625 81.070534 2869579.75 83.086243 278907.59375 91.054657 309340.21875 91.916603 31407.505859 92.553001 144156.84375 93.070412 3745818.0 95.049652 98058.203125 95.061279 91472.40625 95.086029 4537596.0 97.101601 125548.742188 105.070267 769707.25 107.085892 2959997.25 109.064529 53494.140625 109.101501 1470324.0 110.071793 93879.335938 111.117287 232815.203125 117.070358 50840.355469 119.085732 3334849.75 121.101341 2323240.75 123.116966 767683.8125 124.078194 35426.796875 124.087112 511935.28125 129.070023 84854.25 131.085464 603799.0625 133.101212 1718012.125 135.11676 946950.75 137.132431 722013.625 137.142746 36208.097656 142.027176 31511.4375 142.077423 48385.238281 143.085388 699313.3125 144.092941 57774.085938 145.101105 2048635.625 145.112823 53555.914062 147.116745 1379141.75 148.094574 31544.080078 149.132401 535951.9375 151.263962 31193.144531 156.07692 65770.148438 156.092819 82409.867188 157.08783 54899.433594 157.10112 1816650.5 158.108887 191483.390625 159.096603 40926.273438 159.116745 1641770.25 160.124557 44058.628906 161.132416 1033955.875 163.147964 530546.0 168.076569 263249.625 169.101837 36297.039062 170.109161 47921.332031 171.11676 1222329.375 172.124313 63563.089844 173.132401 1544201.0 174.139587 48237.996094 175.135757 23485.246094 175.148026 2183173.75 175.170227 41653.4375 177.163589 1150277.5 177.178833 61868.574219 183.117081 82742.960938 184.125092 126765.46875 185.132477 1000712.1875 186.139557 44051.179688 187.131271 58767.21875 187.148056 1491202.625 188.155899 349486.15625 189.150406 32974.15625 189.163651 2106966.25 197.13237 65735.507812 198.141083 116069.859375 199.133743 26416.808594 199.14801 1856242.5 199.166794 60084.921875 200.155655 242583.9375 201.163712 1115516.375 211.148239 118937.796875 212.156723 43429.929688 213.147659 43511.953125 213.163559 3294047.5 214.171432 649991.0625 215.180054 48538.382812 225.164047 63063.542969 226.171219 144328.578125 227.179398 685541.25 239.178879 128230.140625 240.186279 49924.210938 241.194122 113273.59375 254.202789 149867.296875 269.14859 56926.832031 269.226135 17668082.0 269.274353 83000.835938 269.286469 124879.742188 315.648743 31783.353516 337.851929 37956.890625 380.303436 107632.984375 424.292969 78944.09375 437.137329 34174.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016352363 PEPMASS=424.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2cnc[nH]2)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H37N3O2/c1-19(11-12-23-21(3)10-7-14-26(23,4)5)8-6-9-20(2)13-15-28-24(25(30)31)16-22-17-27-18-29-22/h6,8-9,11-13,17-18,24,28H,7,10,14-16H2,1-5H3,(H,27,29)(H,30,31)/b9-6+,12-11+,19-8+,20-13+ INCHIAUX=ASTMEHLEAZSVFM-GOJWRCSBSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352363 SCANS=9336 51.023891 13092.78418 51.479721 8116.702637 53.039501 17298.664062 53.275169 11185.746094 53.32048 9007.705078 55.05508 79472.960938 57.070709 33117.859375 60.083832 10459.954102 65.039497 15008.280273 67.055023 152673.765625 67.30542 21532.462891 68.114059 10099.074219 68.248734 10857.521484 68.709579 12206.418945 69.070641 361892.0 69.074463 16822.773438 77.039543 22469.085938 79.05484 232716.453125 79.763298 9687.561523 80.144577 13165.408203 81.070511 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16448.853516 213.163467 1783618.0 214.171356 350196.53125 215.178757 47825.5 225.163834 20390.556641 226.171143 71353.625 227.179184 366356.90625 239.178406 60843.011719 240.1866 19464.521484 241.195892 62899.761719 254.202774 99600.453125 269.165802 54522.019531 269.17746 34449.742188 269.226013 9536373.0 269.273132 51396.460938 269.286041 71853.984375 269.303436 27235.035156 300.243683 27154.203125 315.360748 12484.361328 316.858276 12910.472656 364.967041 13462.926758 378.288025 32692.345703 380.303192 56102.476562 424.295807 68467.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016352364 PEPMASS=386.251 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN[C@H]2CCSC2=O)C(C)(C)CCC1 INCHI=InChI=1S/C24H35NOS/c1-18(11-12-21-20(3)10-7-15-24(21,4)5)8-6-9-19(2)13-16-25-22-14-17-27-23(22)26/h6,8-9,11-13,22,25H,7,10,14-17H2,1-5H3/b9-6+,12-11+,18-8+,19-13+/t22-/m0/s1 INCHIAUX=MTPCHFDTDKMQML-XKPFJGIDSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352364 SCANS=9337 51.085831 2177.265869 55.054939 8601.746094 57.070438 2125.604492 58.428719 2300.354004 67.054893 6885.814453 68.050148 4326.192383 69.067787 3029.259033 69.070671 38257.171875 70.065712 10919.109375 71.049889 2860.773926 79.054863 9487.688477 81.070511 55425.46875 82.073822 4528.929688 83.049278 4110.378418 83.086166 20835.433594 84.081383 24138.197266 84.638351 2875.438477 85.065353 4638.921387 89.053741 3531.060791 91.054657 3750.379883 91.871246 2917.230713 92.551628 14862.03418 93.065018 4108.900391 93.070396 48206.109375 94.073624 6803.687012 95.049438 12387.305664 95.086014 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4026.343994 132.08075 5659.202637 133.031754 4767.687012 133.101273 52825.582031 135.080292 6755.090332 135.107224 4635.023438 135.116791 53783.230469 137.096542 13750.22168 137.132553 58359.878906 139.075775 3554.737549 139.111786 8801.142578 142.086502 3526.405273 143.085617 5954.75293 145.101089 38602.539062 147.080505 4878.848145 147.11673 54559.703125 148.111374 5472.17041 149.095673 4333.861328 149.132355 52080.199219 151.075302 6876.309082 151.111496 8606.678711 153.090607 4656.882812 157.1008 14819.298828 157.121994 3462.664307 158.10675 5039.629883 159.116852 30574.560547 160.120346 3790.562256 161.095947 4507.509277 161.132706 29754.007812 161.748428 2870.143555 163.074509 3328.187012 163.11142 9164.99707 163.147949 79804.0625 165.090881 4751.28125 165.127426 26819.632812 166.069489 4179.633301 167.106552 5066.182129 167.143524 2738.150146 168.084183 8900.533203 168.10173 20323.724609 171.116699 11369.202148 173.132477 29022.837891 175.148209 37209.621094 176.151932 5683.595703 177.128387 5696.562988 177.163742 206429.15625 178.086121 7301.322266 181.121735 8589.745117 182.100296 4817.702148 182.279877 2841.854248 185.132278 12186.769531 187.148468 20113.691406 188.15477 4818.01123 189.163956 31452.142578 190.166916 5136.620605 191.14296 8267.632812 191.180527 12945.78418 193.085693 3252.358398 193.158691 6950.1875 194.063278 10089.025391 194.117645 20613.652344 195.125092 6531.741211 196.078812 12699.327148 196.096603 6872.865723 197.13266 5309.820312 199.14856 13578.410156 200.152252 4142.921875 201.164383 17504.873047 203.179489 17737.121094 205.158569 4331.957031 208.114349 7143.052734 208.132172 4342.560547 209.151566 3399.060059 213.163559 21415.152344 214.168381 8415.416992 215.180542 18443.113281 217.194931 11208.560547 221.153183 3354.478027 221.187057 2983.326172 227.177292 4977.176758 236.110184 8608.12207 241.19487 5255.899902 243.209641 9280.366211 248.165878 4405.813965 250.179962 11006.919922 253.180252 4828.223633 266.211365 12460.141602 269.226196 108817.382812 270.230469 28911.314453 271.233521 58647.25 273.256897 10941.875977 290.447449 2926.917236 291.195648 4110.902344 301.216675 3511.719482 306.243896 4154.575195 315.194885 6225.416992 315.418915 3096.904541 333.204742 9069.788086 340.300354 8740.543945 342.315125 44623.523438 344.486237 3005.69751 351.215729 11422.711914 358.255798 97793.914062 358.300568 4412.130371 369.224701 5713.801758 386.251221 86333.296875 386.304657 602981.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352365 PEPMASS=400.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)O INCHI=InChI=1S/C26H41NO2/c1-8-21(4)24(25(28)29)27-18-16-20(3)12-9-11-19(2)14-15-23-22(5)13-10-17-26(23,6)7/h9,11-12,14-16,21,24,27H,8,10,13,17-18H2,1-7H3,(H,28,29)/b12-9+,15-14+,19-11+,20-16+/t21-,24-/m0/s1 INCHIAUX=ZNHGRRSFSUWMKE-VOELBCJDSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352365 SCANS=9338 51.416019 2094.244141 67.054993 3274.941406 69.070618 12071.972656 69.128067 2118.760742 79.054817 8315.746094 81.070473 38549.71875 83.085953 5638.829102 86.244423 2775.685791 89.415077 2319.928955 91.054871 4586.088867 92.553307 10417.433594 93.070358 59388.03125 95.085968 63321.855469 98.096626 8034.032227 105.070198 15138.249023 107.07901 3397.592529 107.085777 37769.78125 109.064423 3656.476318 109.101471 24619.181641 111.117027 6075.178223 116.07077 5167.836914 116.107452 6062.991699 119.085648 43009.070312 121.093102 4517.794922 121.101349 64160.503906 123.117157 21026.027344 128.07077 24748.382812 131.085617 7096.502441 132.101639 6142.516113 133.101151 35740.019531 135.11673 19314.265625 137.132462 8808.042969 143.085419 10461.470703 143.160736 2606.855225 144.101837 27263.439453 145.100937 34469.058594 147.116669 26931.597656 148.111328 3205.545166 149.132004 8161.391113 151.111481 9299.178711 157.101227 22859.707031 159.116348 21759.693359 161.132492 16457.474609 163.148193 8258.521484 165.127441 4067.475342 171.116562 20020.144531 173.132065 19631.880859 175.147812 31696.345703 177.163788 15830.651367 185.132263 11119.076172 187.148239 21141.507812 188.155716 4430.467773 189.163437 31605.320312 199.14769 27401.103516 201.163391 15557.614258 203.179581 5787.103516 211.147919 5208.228516 213.163544 30832.550781 214.17157 6810.697754 227.179123 8513.845703 241.195602 3920.981201 267.210632 4377.733887 269.226044 213526.921875 285.221069 62498.253906 340.17392 2686.37915 382.272644 6983.016113 396.348969 2473.28125 400.280334 10444.788086 400.323456 6132.94873 423.923706 2841.803711 END IONS BEGIN IONS TITLE=CCMSLIB00016352366 PEPMASS=400.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)O INCHI=InChI=1S/C26H41NO2/c1-8-21(4)24(25(28)29)27-18-16-20(3)12-9-11-19(2)14-15-23-22(5)13-10-17-26(23,6)7/h9,11-12,14-16,21,24,27H,8,10,13,17-18H2,1-7H3,(H,28,29)/b12-9+,15-14+,19-11+,20-16+/t21-,24-/m0/s1 INCHIAUX=ZNHGRRSFSUWMKE-VOELBCJDSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352366 SCANS=9339 55.05513 4715.974609 57.070789 3218.559326 62.248089 2912.291504 67.054916 8264.189453 69.07061 21181.123047 70.066162 6875.535645 70.774788 3309.328613 71.055931 3008.523438 71.304047 4860.516113 78.47229 3285.235596 79.054901 36482.296875 79.907967 3093.066162 81.070518 45774.929688 83.049759 3442.102051 83.08606 12210.142578 84.081673 3529.661621 85.065407 5057.634766 86.097 11702.361328 88.039948 24555.027344 91.054817 28084.224609 92.552788 3783.476562 93.070396 723324.375 94.06591 3077.599121 95.049438 15843.179688 95.073517 5029.615723 95.085938 76158.453125 97.065742 4207.524414 97.101486 6050.610352 98.096962 44428.242188 100.076248 7468.026367 100.26799 3202.164551 105.045227 3282.533447 105.070221 52862.347656 105.309143 3114.300049 107.085831 46118.027344 109.065063 10972.566406 109.101402 52007.070312 111.080467 4212.893066 111.117264 8219.155273 113.096313 5882.583008 114.055069 4498.282715 115.075058 3495.393799 116.070862 74037.992188 116.107292 45050.660156 117.069931 3793.142822 119.085701 57171.035156 120.081093 8148.306152 121.08316 10086.481445 121.087433 5476.175781 121.101341 1283274.625 123.080589 34700.429688 123.116867 52355.996094 125.096512 4040.205078 128.070694 89422.351562 130.08667 7806.537109 131.08548 19613.15625 132.08078 6940.196289 132.093109 9959.066406 132.101807 7255.922363 133.101196 77892.835938 134.096054 5119.519531 135.080399 26190.5 135.116821 47864.378906 137.096176 21614.367188 137.132339 69322.40625 138.127655 9329.697266 139.111679 9794.201172 143.085907 11025.991211 144.089951 3377.631836 144.101898 250521.359375 144.113525 7605.47168 145.101105 74483.203125 147.116516 56451.503906 148.111755 21437.253906 149.09642 10811.767578 149.132797 10330.708008 151.112 17521.619141 153.079132 6527.428223 153.090866 5361.775879 157.101074 26680.486328 159.080154 4715.517578 159.116867 48099.320312 161.096008 6543.124023 161.132446 42809.851562 162.058273 12895.360352 162.09079 3885.065918 163.111877 10770.130859 163.148209 11325.987305 164.143158 21436.583984 165.127594 15204.973633 166.086182 15328.371094 168.10202 3491.956543 169.100967 8404.1875 171.116425 32221.935547 173.132446 53713.691406 175.111511 5948.682129 175.147964 46160.332031 176.143311 4786.077637 177.127701 5980.233887 177.164749 5044.895508 178.086273 7770.669434 180.11467 5924.90332 183.117249 8131.833984 184.134308 18961.175781 185.132446 14316.90625 187.111603 6254.015137 187.148117 25208.537109 189.126999 6352.579102 189.163956 26156.628906 191.143066 28422.792969 193.158951 39980.304688 194.118484 5718.583008 196.133545 9278.197266 197.13208 15868.080078 199.148087 27838.277344 201.164154 11557.536133 203.143906 5323.616699 205.159363 12674.72168 208.098679 3832.69165 208.133041 17405.931641 209.140717 40807.199219 210.149078 14202.655273 211.148987 16575.810547 213.164215 17878.742188 215.143066 26815.716797 215.177963 4397.457031 217.158905 15402.892578 218.190247 5134.731934 219.174164 46963.992188 219.191589 4201.505371 222.149231 6152.190918 225.162537 3576.411133 227.178177 17303.751953 229.157745 17519.207031 241.194901 6995.861328 243.210617 35346.53125 246.149445 4643.969727 248.165634 5262.263672 250.180908 4542.978516 262.181458 14187.826172 263.188202 11080.204102 264.196075 13080.838867 267.21048 27946.904297 269.226013 57510.089844 274.25412 4506.717285 276.197052 5102.822754 283.205841 6603.041016 285.156677 19201.738281 285.193848 32619.720703 285.220947 2196268.75 306.243103 9397.081055 320.258392 52470.882812 339.287598 4116.626465 354.282745 5274.742676 382.275482 28571.548828 400.249359 22423.291016 400.32312 246500.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016352367 PEPMASS=415.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCCC(N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-18-7-6-13-24(27)25(29)30/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8+,15-14+,20-10+,21-16+ INCHIAUX=FSIGCSBKSBDRLV-DDCWBELGSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352367 SCANS=9340 50.253349 7366.188477 51.023861 11112.72168 53.039612 16034.93457 55.055111 62756.730469 55.057301 8954.024414 57.070801 23936.40625 57.24958 7680.680664 65.039261 9811.294922 67.055038 146011.5625 67.075867 11437.601562 67.30526 25274.349609 67.860901 7256.98291 69.067757 8533.84375 69.070663 338768.28125 69.07444 16214.46875 70.057838 8549.599609 71.086273 12312.861328 77.039307 20287.625 79.054871 228595.203125 81.070534 1495408.5 83.086143 175100.78125 84.08152 30793.353516 91.054764 126913.242188 92.549919 12119.143555 93.070396 1911421.25 95.049538 32648.90625 95.086014 2343260.0 95.09861 12907.885742 97.101547 62370.910156 98.096642 19874.660156 105.063133 11002.335938 105.070259 428096.8125 107.085861 1474909.625 109.065002 29446.380859 109.101486 773121.9375 109.112457 13461.265625 111.117126 138507.40625 117.07019 50363.933594 119.085716 1740774.0 120.093063 9969.870117 121.101334 1195328.375 123.080757 9402.265625 123.11692 386248.28125 128.062775 11049.070312 128.071228 13359.970703 129.069977 40616.171875 130.08786 9670.825195 131.08551 284819.8125 132.093369 17556.623047 133.101166 893925.5 135.116791 539811.8125 137.122238 19046.958984 137.132431 354138.5625 141.069916 19093.394531 142.076904 19951.839844 142.086365 52919.515625 143.074692 20153.03125 143.085449 291861.53125 144.092957 28708.369141 145.089203 23812.515625 145.101089 1017661.75 146.108582 15997.530273 147.11673 743613.5625 147.133896 14651.893555 149.132416 262460.9375 151.147446 11226.053711 155.085098 10879.019531 156.093323 31786.0625 157.10112 970072.375 157.114395 24565.640625 158.108826 92312.40625 159.11673 819269.75 159.130692 17019.195312 160.124161 26849.580078 161.118561 13872.151367 161.132309 548873.1875 163.147827 266358.09375 169.101151 29650.03125 170.109055 38255.671875 171.116592 684597.5 172.1241 23125.412109 173.110504 14809.426758 173.132401 860199.0 174.139908 21033.814453 175.148026 1177308.5 177.16362 634627.625 183.117142 19394.396484 184.124557 44938.113281 185.11557 20835.431641 185.132309 543080.3125 186.140137 27760.986328 187.148041 789039.25 188.15593 217291.859375 189.163666 1179100.625 197.13208 30839.021484 198.1409 53635.582031 199.148026 1001682.6875 200.155914 97446.664062 201.16362 571270.0 211.147903 41891.042969 212.155548 15019.291992 213.163528 1826662.0 214.1716 338469.6875 215.178955 31382.806641 224.705353 11022.514648 225.163132 18133.791016 226.171158 99830.96875 227.179138 368534.3125 228.187485 14002.90625 239.179443 59290.5625 241.193939 53132.625 254.202576 83104.664062 259.38858 8916.084961 269.148651 22663.640625 269.165436 63905.347656 269.177704 46234.828125 269.226105 10338153.0 269.273926 65259.300781 269.285889 79119.171875 269.303223 26197.876953 271.205902 10461.746094 283.556305 10097.710938 306.919159 9479.983398 386.124115 9041.211914 414.026703 9069.550781 415.335114 49435.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016352368 PEPMASS=415.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCCC(N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-18-7-6-13-24(27)25(29)30/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8+,15-14+,20-10+,21-16+ INCHIAUX=FSIGCSBKSBDRLV-DDCWBELGSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352368 SCANS=9341 55.05518 17529.320312 57.070679 9777.885742 61.850479 4381.075195 65.03949 5012.729004 67.054993 33494.800781 67.305878 4654.568359 69.070671 112824.976562 79.054932 53559.351562 81.070541 434033.96875 83.086197 54925.476562 84.081429 11225.186523 88.076431 5023.330566 91.05471 32711.019531 92.551376 9320.679688 93.070427 571185.25 95.049637 15642.833008 95.086037 699214.4375 97.101463 11760.65332 98.096817 7036.813477 105.070267 143050.921875 107.080307 7521.728027 107.085876 463779.65625 107.096558 6948.629395 109.06498 12012.026367 109.101547 224686.21875 110.10524 7933.925293 111.117104 35860.203125 112.087624 5789.420898 117.070587 14941.118164 119.079224 8530.226562 119.085747 525502.1875 121.101379 369308.5 122.104729 5696.377441 123.081146 6078.015137 123.116989 134868.40625 124.120773 9960.96875 128.070755 9405.714844 129.069931 18599.212891 130.049713 4904.902832 131.085632 82052.835938 133.101227 278779.25 135.079987 5232.004395 135.116791 144822.078125 137.132401 109280.101562 137.214569 4913.830566 142.077026 10455.833984 142.086227 14858.15918 143.085464 105582.171875 144.093292 7401.764648 145.089386 5477.865234 145.101166 286957.375 145.113068 7454.122559 147.116806 227787.65625 148.110733 5178.19043 149.132446 85700.78125 151.111115 4822.026367 151.148926 5364.220215 156.093216 10301.808594 157.087921 9222.107422 157.101181 300646.15625 158.108475 27411.201172 159.076599 5667.597656 159.116745 240118.78125 159.130234 4976.875977 161.118912 6935.976074 161.132278 162357.546875 163.147812 80746.960938 169.100235 6813.559082 170.109024 7077.010742 171.116745 191323.671875 171.131393 10186.558594 172.123596 8576.133789 173.132492 228526.265625 174.140045 9105.305664 175.148071 329056.5 177.150436 3765.283936 177.163773 172002.40625 183.115829 11069.165039 184.124741 13058.439453 185.132339 156512.765625 186.139679 7392.559082 187.131012 10161.615234 187.148117 228612.65625 188.156219 57027.15625 189.163696 343697.65625 192.461044 5588.100586 197.132431 9709.571289 198.140091 16573.328125 199.134155 5837.005371 199.148117 305848.8125 199.167068 10490.302734 200.156021 41311.882812 201.144897 7001.740234 201.163635 165903.234375 211.148026 16397.130859 213.134216 7039.579102 213.147629 6487.85791 213.16362 529785.25 214.171539 101534.992188 215.179886 10374.405273 225.161224 7880.362305 226.170929 22500.197266 227.179169 109581.265625 239.17981 16283.15918 240.185104 4800.445801 241.195251 22886.589844 245.149796 15443.954102 248.890228 4487.821777 254.203033 26621.429688 267.211121 7754.473633 268.215088 7392.039062 269.16629 26997.222656 269.17807 19856.1875 269.226166 3196216.0 269.274353 15569.162109 269.286469 21182.068359 270.228699 6266.276855 271.205566 10687.40625 271.232727 6436.398926 285.219635 5170.741699 327.153809 5269.415039 354.30835 11996.107422 379.293671 6447.099609 397.230988 7081.802246 397.303223 9088.522461 415.331787 17602.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016352369 PEPMASS=415.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCCCN)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-24(25(29)30)13-6-7-18-27/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8+,15-14+,20-10+,21-16+ INCHIAUX=YALKNTIVNBRASK-DDCWBELGSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352369 SCANS=9342 50.253349 7366.188477 51.023861 11112.72168 53.039612 16034.93457 55.055111 62756.730469 55.057301 8954.024414 57.070801 23936.40625 57.24958 7680.680664 65.039261 9811.294922 67.055038 146011.5625 67.075867 11437.601562 67.30526 25274.349609 67.860901 7256.98291 69.067757 8533.84375 69.070663 338768.28125 69.07444 16214.46875 70.057838 8549.599609 71.086273 12312.861328 77.039307 20287.625 79.054871 228595.203125 81.070534 1495408.5 83.086143 175100.78125 84.08152 30793.353516 91.054764 126913.242188 92.549919 12119.143555 93.070396 1911421.25 95.049538 32648.90625 95.086014 2343260.0 95.09861 12907.885742 97.101547 62370.910156 98.096642 19874.660156 105.063133 11002.335938 105.070259 428096.8125 107.085861 1474909.625 109.065002 29446.380859 109.101486 773121.9375 109.112457 13461.265625 111.117126 138507.40625 117.07019 50363.933594 119.085716 1740774.0 120.093063 9969.870117 121.101334 1195328.375 123.080757 9402.265625 123.11692 386248.28125 128.062775 11049.070312 128.071228 13359.970703 129.069977 40616.171875 130.08786 9670.825195 131.08551 284819.8125 132.093369 17556.623047 133.101166 893925.5 135.116791 539811.8125 137.122238 19046.958984 137.132431 354138.5625 141.069916 19093.394531 142.076904 19951.839844 142.086365 52919.515625 143.074692 20153.03125 143.085449 291861.53125 144.092957 28708.369141 145.089203 23812.515625 145.101089 1017661.75 146.108582 15997.530273 147.11673 743613.5625 147.133896 14651.893555 149.132416 262460.9375 151.147446 11226.053711 155.085098 10879.019531 156.093323 31786.0625 157.10112 970072.375 157.114395 24565.640625 158.108826 92312.40625 159.11673 819269.75 159.130692 17019.195312 160.124161 26849.580078 161.118561 13872.151367 161.132309 548873.1875 163.147827 266358.09375 169.101151 29650.03125 170.109055 38255.671875 171.116592 684597.5 172.1241 23125.412109 173.110504 14809.426758 173.132401 860199.0 174.139908 21033.814453 175.148026 1177308.5 177.16362 634627.625 183.117142 19394.396484 184.124557 44938.113281 185.11557 20835.431641 185.132309 543080.3125 186.140137 27760.986328 187.148041 789039.25 188.15593 217291.859375 189.163666 1179100.625 197.13208 30839.021484 198.1409 53635.582031 199.148026 1001682.6875 200.155914 97446.664062 201.16362 571270.0 211.147903 41891.042969 212.155548 15019.291992 213.163528 1826662.0 214.1716 338469.6875 215.178955 31382.806641 224.705353 11022.514648 225.163132 18133.791016 226.171158 99830.96875 227.179138 368534.3125 228.187485 14002.90625 239.179443 59290.5625 241.193939 53132.625 254.202576 83104.664062 259.38858 8916.084961 269.148651 22663.640625 269.165436 63905.347656 269.177704 46234.828125 269.226105 10338153.0 269.273926 65259.300781 269.285889 79119.171875 269.303223 26197.876953 271.205902 10461.746094 283.556305 10097.710938 306.919159 9479.983398 386.124115 9041.211914 414.026703 9069.550781 415.335114 49435.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016352370 PEPMASS=415.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Retinal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCCCN)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C26H42N2O2/c1-20(14-15-23-22(3)12-9-17-26(23,4)5)10-8-11-21(2)16-19-28-24(25(29)30)13-6-7-18-27/h8,10-11,14-16,24,28H,6-7,9,12-13,17-19,27H2,1-5H3,(H,29,30)/b11-8+,15-14+,20-10+,21-16+ INCHIAUX=YALKNTIVNBRASK-DDCWBELGSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352370 SCANS=9343 55.05518 17529.320312 57.070679 9777.885742 61.850479 4381.075195 65.03949 5012.729004 67.054993 33494.800781 67.305878 4654.568359 69.070671 112824.976562 79.054932 53559.351562 81.070541 434033.96875 83.086197 54925.476562 84.081429 11225.186523 88.076431 5023.330566 91.05471 32711.019531 92.551376 9320.679688 93.070427 571185.25 95.049637 15642.833008 95.086037 699214.4375 97.101463 11760.65332 98.096817 7036.813477 105.070267 143050.921875 107.080307 7521.728027 107.085876 463779.65625 107.096558 6948.629395 109.06498 12012.026367 109.101547 224686.21875 110.10524 7933.925293 111.117104 35860.203125 112.087624 5789.420898 117.070587 14941.118164 119.079224 8530.226562 119.085747 525502.1875 121.101379 369308.5 122.104729 5696.377441 123.081146 6078.015137 123.116989 134868.40625 124.120773 9960.96875 128.070755 9405.714844 129.069931 18599.212891 130.049713 4904.902832 131.085632 82052.835938 133.101227 278779.25 135.079987 5232.004395 135.116791 144822.078125 137.132401 109280.101562 137.214569 4913.830566 142.077026 10455.833984 142.086227 14858.15918 143.085464 105582.171875 144.093292 7401.764648 145.089386 5477.865234 145.101166 286957.375 145.113068 7454.122559 147.116806 227787.65625 148.110733 5178.19043 149.132446 85700.78125 151.111115 4822.026367 151.148926 5364.220215 156.093216 10301.808594 157.087921 9222.107422 157.101181 300646.15625 158.108475 27411.201172 159.076599 5667.597656 159.116745 240118.78125 159.130234 4976.875977 161.118912 6935.976074 161.132278 162357.546875 163.147812 80746.960938 169.100235 6813.559082 170.109024 7077.010742 171.116745 191323.671875 171.131393 10186.558594 172.123596 8576.133789 173.132492 228526.265625 174.140045 9105.305664 175.148071 329056.5 177.150436 3765.283936 177.163773 172002.40625 183.115829 11069.165039 184.124741 13058.439453 185.132339 156512.765625 186.139679 7392.559082 187.131012 10161.615234 187.148117 228612.65625 188.156219 57027.15625 189.163696 343697.65625 192.461044 5588.100586 197.132431 9709.571289 198.140091 16573.328125 199.134155 5837.005371 199.148117 305848.8125 199.167068 10490.302734 200.156021 41311.882812 201.144897 7001.740234 201.163635 165903.234375 211.148026 16397.130859 213.134216 7039.579102 213.147629 6487.85791 213.16362 529785.25 214.171539 101534.992188 215.179886 10374.405273 225.161224 7880.362305 226.170929 22500.197266 227.179169 109581.265625 239.17981 16283.15918 240.185104 4800.445801 241.195251 22886.589844 245.149796 15443.954102 248.890228 4487.821777 254.203033 26621.429688 267.211121 7754.473633 268.215088 7392.039062 269.16629 26997.222656 269.17807 19856.1875 269.226166 3196216.0 269.274353 15569.162109 269.286469 21182.068359 270.228699 6266.276855 271.205566 10687.40625 271.232727 6436.398926 285.219635 5170.741699 327.153809 5269.415039 354.30835 11996.107422 379.293671 6447.099609 397.230988 7081.802246 397.303223 9088.522461 415.331787 17602.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016352371 PEPMASS=418.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Retinal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)O INCHI=InChI=1S/C25H39NO2S/c1-19(12-13-22-21(3)11-8-16-25(22,4)5)9-7-10-20(2)14-17-26-23(24(27)28)15-18-29-6/h7,9-10,12-14,23,26H,8,11,15-18H2,1-6H3,(H,27,28)/b10-7+,13-12+,19-9+,20-14+/t23-/m0/s1 INCHIAUX=XXUUDXNGHDYAPY-ANXMYCBRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352371 SCANS=9344 50.32645 2091.170654 52.35891 2091.681885 55.05508 4107.649902 55.1945 2211.253174 57.12867 2315.925049 66.784401 2129.852051 67.054993 2709.236328 69.070663 12610.852539 70.065857 5288.914551 71.045471 2294.730225 72.981522 2139.161133 78.226982 2576.475342 79.054703 4332.132324 81.070473 29721.888672 83.049721 3525.794434 83.073807 2962.134277 83.086166 2714.029297 84.081268 3374.419189 85.065376 3389.535889 86.097054 6088.988281 88.039886 87933.609375 91.054771 5324.119629 92.553726 12542.40918 93.070427 25443.332031 95.049171 5506.702637 95.086052 63255.300781 96.081192 3412.083008 97.101532 3630.364258 98.096733 12001.399414 100.076027 7829.957031 104.052994 9905.592773 105.070328 22322.990234 107.073349 3431.519775 107.085907 31456.169922 108.080902 4499.523438 109.065483 3587.368164 109.101448 47641.078125 111.116798 6625.589844 115.89048 2423.341797 116.070999 13406.975586 116.107048 15021.228516 117.069771 3644.719971 119.085747 36978.410156 120.080833 4582.720703 121.101341 40795.632812 122.09626 2611.438965 123.080498 5029.728516 123.116913 42613.863281 124.087044 3085.216309 127.111443 5993.89209 128.03418 5310.433594 128.061737 4456.655273 128.070724 74835.289062 130.086182 6374.537598 131.085983 16172.860352 132.080566 10726.196289 132.092972 10242.679688 132.101852 5695.867188 133.023529 3216.693604 133.031998 23987.037109 133.101166 58232.871094 134.096573 3685.953613 135.116821 19104.84375 136.11174 2647.946045 137.095932 3911.978271 137.132416 58193.65625 143.085556 4882.852539 144.101944 52948.992188 145.060852 15727.067383 145.101288 34951.777344 146.044952 5581.099609 146.064209 4574.922363 146.09642 5358.570312 147.105179 4990.776855 147.116699 36540.320312 148.111969 24708.050781 149.095947 3365.189941 149.119827 6569.914062 149.132538 13164.441406 150.058304 6277.985352 153.078186 11507.289062 157.101318 20129.019531 158.08078 5904.218262 159.117081 22421.322266 161.095779 4158.379395 161.119354 4167.809082 161.132202 18907.769531 162.046555 2862.67627 162.058136 110318.859375 162.071976 4038.532959 162.126938 3431.058838 163.112366 4177.80127 163.14801 4149.435547 165.127014 6058.229492 166.085602 4567.556641 171.116623 11322.530273 173.132416 29410.134766 175.148193 27161.626953 177.163208 12599.605469 178.086166 8281.868164 180.101822 3512.071533 184.13298 4098.245605 185.132309 8824.873047 187.147675 20244.322266 189.163528 17769.876953 192.10173 2986.318604 193.157761 3001.434814 194.117401 3411.471436 197.131454 2901.456787 198.112717 4266.182617 199.147736 13774.515625 201.163391 6316.209961 202.089508 7810.432617 203.17897 6111.708008 208.133438 13151.916016 209.140686 10584.962891 210.148087 6191.708008 213.163834 22953.869141 214.088882 7743.466797 215.179291 3927.922607 226.090683 6615.234375 227.096924 14458.398438 227.178909 3400.194336 228.105026 7260.070312 243.210953 26753.169922 253.19426 3159.339111 262.178497 3390.943604 264.196625 5522.734375 264.613251 2669.157715 266.120026 3918.007568 267.210205 5126.928711 269.226227 68498.515625 281.144562 5796.911133 282.151428 10406.74707 285.220673 12080.801758 285.247742 13429.713867 286.227783 8698.099609 303.233948 3762.9375 320.257843 7539.89209 338.2146 17892.591797 400.280426 21624.662109 400.326294 46836.632812 418.276733 163361.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352372 PEPMASS=418.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Retinal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)O INCHI=InChI=1S/C25H39NO2S/c1-19(12-13-22-21(3)11-8-16-25(22,4)5)9-7-10-20(2)14-17-26-23(24(27)28)15-18-29-6/h7,9-10,12-14,23,26H,8,11,15-18H2,1-6H3,(H,27,28)/b10-7+,13-12+,19-9+,20-14+/t23-/m0/s1 INCHIAUX=XXUUDXNGHDYAPY-ANXMYCBRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352372 SCANS=9345 55.05497 4667.73584 67.055054 13684.021484 69.03405 4089.776367 69.070641 21571.736328 71.049744 5332.798828 79.054649 9888.213867 81.07058 57989.539062 83.049583 11636.330078 83.086014 11280.773438 84.081337 7577.831055 85.065193 7924.844238 85.123367 2798.494385 86.096718 6556.07959 87.044212 2804.538818 87.557579 2825.494385 88.039917 26285.398438 91.054558 7658.032227 92.550331 7312.612305 93.070396 54786.863281 95.049744 27881.744141 95.07312 3369.753906 95.086029 86363.765625 96.617561 2799.692627 97.065277 9632.825195 97.101677 5861.612305 98.096809 22202.923828 99.044342 8802.673828 101.059776 5239.143066 102.037422 3744.727783 102.091904 2830.82959 105.070328 34760.273438 107.085876 55590.953125 109.065086 30423.640625 109.094299 5816.105957 109.101562 108095.570312 111.044281 15548.56543 111.080544 13355.152344 111.117073 21403.664062 113.059959 6249.247559 113.096313 3309.538818 114.055069 2715.354004 114.09166 4083.040527 116.070663 4090.504883 116.107292 18467.484375 117.070099 4006.120117 119.085762 50844.027344 121.064812 7227.999023 121.093086 5343.138184 121.101372 72033.078125 122.104698 5994.28125 123.04361 3454.876709 123.080772 27579.654297 123.116997 129735.039062 123.126007 6831.990234 124.087563 4718.541504 124.120407 6523.067871 125.059776 10935.40625 125.095917 7948.143066 126.068283 3224.787598 127.075256 6407.239258 127.111603 13617.292969 127.197456 2692.561768 128.062988 3093.236572 128.070816 36227.765625 128.107391 4094.616943 129.055176 3647.731201 130.077591 2878.61499 130.086411 8815.952148 131.085724 14927.508789 132.092941 6027.835449 132.102173 6788.338379 133.101257 50684.203125 135.080353 19562.607422 135.11673 23296.380859 137.059921 4906.473145 137.096252 16235.869141 137.132523 40391.914062 139.075027 9971.291992 139.111481 20216.441406 141.05481 3900.044189 141.09108 4307.807617 143.085403 11636.994141 144.101974 94501.328125 144.113297 4053.529297 145.061218 3375.150146 145.101273 41295.410156 146.04451 8570.267578 147.079895 8133.159668 147.105698 2872.046143 147.116913 44006.367188 148.042023 3359.561035 148.112 16387.443359 149.095688 11923.587891 149.120956 2535.420654 149.131958 16620.675781 151.075027 9635.50293 151.111435 8358.831055 151.543472 2489.875977 153.078659 3510.160156 153.090469 4012.723389 157.100922 22295.742188 157.121307 3936.04541 159.116608 22801.152344 161.095627 9028.494141 161.132599 23673.925781 162.058151 33048.523438 163.111435 11894.660156 163.147888 9250.09082 164.143448 9480.06543 165.090729 14361.378906 165.127228 19276.884766 167.070084 4920.914062 169.121689 5096.318848 171.116516 16745.205078 173.132599 22214.445312 175.148224 25731.150391 177.091156 6871.210938 177.12793 2870.617432 177.163467 21241.513672 179.107056 4696.686523 181.122253 12191.921875 183.115662 4794.988281 184.133163 8295.241211 185.117844 3855.897949 185.131866 17852.765625 187.148209 24358.882812 189.163559 21057.714844 191.143738 5975.81543 193.158142 9380.397461 196.133438 6025.010254 197.116333 6853.520996 199.148209 24326.474609 201.163651 8576.921875 203.142563 3295.549805 203.179092 8909.508789 204.105789 3961.941162 205.121277 3678.508789 208.132828 14878.09082 209.140427 9318.657227 209.156372 4995.84668 210.074692 3097.237061 210.148376 12342.144531 213.163635 26870.089844 214.170898 8631.130859 215.143799 2788.325195 215.178192 3444.596436 227.095459 4315.816406 227.17926 7141.674805 241.195236 3972.458984 243.209824 16118.481445 263.18811 4923.605957 264.195251 6854.621582 269.226105 128852.195312 270.224182 2676.493164 273.239807 11025.306641 285.221222 7795.009277 287.23407 3707.510498 320.257812 16281.275391 323.183594 3223.138672 329.808685 3054.38623 347.184052 3816.102051 365.195587 5486.397949 386.304749 4874.919434 390.282349 6455.893066 392.35202 2965.080566 400.321899 104937.328125 418.274963 53009.039062 418.321289 10449.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016352373 PEPMASS=418.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Retinal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)O INCHI=InChI=1S/C25H39NO2S/c1-19(12-13-22-21(3)11-8-16-25(22,4)5)9-7-10-20(2)14-17-26-23(24(27)28)15-18-29-6/h7,9-10,12-14,23,26H,8,11,15-18H2,1-6H3,(H,27,28)/b10-7+,13-12+,19-9+,20-14+/t23-/m0/s1 INCHIAUX=XXUUDXNGHDYAPY-ANXMYCBRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352373 SCANS=9346 59.840618 2347.491699 65.227226 2940.103516 65.433823 3294.827881 69.070419 10184.799805 69.554657 2529.591309 70.065643 5206.766113 75.504837 2429.589111 76.086533 2987.591064 79.054527 3967.392334 81.070442 19520.509766 83.085983 4579.955078 84.081512 16235.099609 84.174141 2592.719727 88.159714 3335.005371 90.608093 2930.40625 91.055 4480.898926 92.549026 11590.09668 92.555267 6075.301758 93.070442 24274.324219 95.085968 39259.964844 97.065041 8408.958008 98.096962 4051.757324 102.03756 28381.830078 102.055237 10406.511719 102.091713 114887.648438 104.567734 9454.207031 105.070152 11766.511719 107.085732 20319.736328 109.101624 25892.392578 110.096977 3942.3125 111.0811 3062.883545 111.117393 3022.506104 114.054947 5171.316406 114.091454 3666.865234 116.053139 14416.648438 118.049156 4742.526367 119.085587 32032.433594 121.101257 37231.972656 122.096359 3678.245117 123.116913 16482.238281 128.070282 5040.078125 128.106857 12385.295898 129.074631 3311.86377 130.031982 24092.601562 130.068298 5710.474121 130.086349 3777.413818 131.08548 5652.454102 133.101471 28686.794922 134.063538 4633.955566 135.116684 14242.157227 137.132416 20657.121094 139.057571 3080.223633 142.086136 9879.882812 143.088257 8963.994141 144.047913 21576.568359 144.102005 4717.407227 145.101105 21336.632812 147.116623 16464.890625 148.044083 3206.650635 148.111404 3123.342529 149.132507 8723.250977 151.111633 4735.619141 153.036911 7120.499023 155.051941 4252.209961 156.047623 15627.859375 157.10141 10554.62793 158.063599 7799.026855 159.116882 13137.732422 161.132553 14709.599609 162.058243 88197.570312 163.147934 4456.936035 167.051956 4223.788086 170.063141 45103.777344 171.116867 9266.463867 173.132507 20127.535156 175.148529 19635.601562 177.163452 12373.064453 179.052521 2914.635986 182.063171 15941.522461 184.07901 6106.316406 185.132812 7734.901367 187.148148 13173.791016 189.163712 28894.476562 191.051437 2773.786621 193.106644 2934.528076 194.062912 4642.273926 196.076935 2996.921387 198.093262 4047.051514 199.148193 12224.928711 201.164062 5262.689453 202.089584 46269.910156 204.105988 5500.69873 208.132156 4559.189453 210.09433 3864.150635 212.10907 4079.618164 213.163605 23581.294922 214.170639 4224.899414 226.12439 3554.567627 227.179794 4644.156738 228.105072 6159.193848 239.178497 3738.195312 241.194168 3063.126221 245.09938 4854.612305 252.141891 7760.838867 257.227325 4393.682129 268.136322 25483.810547 269.226074 103303.023438 270.1922 3547.567627 273.166809 5950.672852 285.2211 6773.937988 287.234619 11141.054688 301.161621 8109.609863 332.204071 29707.464844 335.667877 3120.034424 356.293671 6629.244141 372.233704 20643.068359 386.251831 9387.760742 390.282013 378703.90625 400.264465 5275.631348 400.312775 52769.417969 400.359283 5394.546875 416.208649 3487.320068 418.276886 1918757.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352374 PEPMASS=418.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Retinal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C)C(=O)O INCHI=InChI=1S/C25H39NO2S/c1-19(12-13-22-21(3)11-8-16-25(22,4)5)9-7-10-20(2)14-17-26-23(24(27)28)15-18-29-6/h7,9-10,12-14,23,26H,8,11,15-18H2,1-6H3,(H,27,28)/b10-7+,13-12+,19-9+,20-14+/t23-/m0/s1 INCHIAUX=XXUUDXNGHDYAPY-ANXMYCBRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352374 SCANS=9347 50.332081 2823.540771 53.039391 3186.83667 55.054989 9414.623047 56.374401 2639.422363 57.07066 6093.135742 62.012959 3232.401855 67.054993 26542.757812 69.067047 4426.171387 69.070618 57717.464844 69.688477 2884.52832 78.82151 3726.331543 79.054779 26933.099609 81.070511 174740.6875 81.075333 7168.370605 83.049728 10776.44043 83.08606 20083.880859 84.081497 3536.729736 85.065239 7216.195801 86.096931 17966.755859 87.547348 3810.071533 88.039787 36941.410156 91.054581 22571.978516 92.55162 11993.641602 93.070396 209286.765625 93.075363 2327.504395 93.076637 4351.923828 94.065468 11919.304688 95.049591 21800.849609 95.073311 7449.118652 95.085999 290775.34375 95.091347 4082.412598 96.080849 9439.544922 97.065086 6814.498535 97.101387 9813.132812 98.096893 54163.339844 99.044357 7151.023438 100.076553 2790.470703 102.115219 3130.810791 105.070198 87823.328125 107.085831 189576.25 107.093307 7440.495605 108.081017 4392.348145 109.065117 18137.896484 109.101471 152982.890625 111.044418 17780.826172 111.080566 6753.385254 111.117264 16900.970703 113.059799 4174.224609 114.091682 13474.46582 115.055382 3290.678711 115.075523 5321.806152 116.07032 3648.504883 116.099426 4720.749023 116.107132 61974.269531 117.070137 11786.814453 119.085678 218141.359375 121.101334 217381.109375 121.108704 4468.70166 123.080879 23645.550781 123.116943 200757.859375 123.124687 3607.416016 125.059601 4673.518066 125.095833 3281.062256 125.129097 3632.750977 127.111511 4833.775879 128.03421 13474.4375 128.070709 47280.945312 128.106796 5311.996582 129.054413 4981.79248 129.069885 7081.445801 130.086243 10440.489258 131.08551 48199.109375 132.093079 10613.458008 132.102036 8135.44043 133.031631 4440.334961 133.101151 159878.796875 134.095978 3686.29541 135.080856 5555.067871 135.106018 4063.763916 135.116745 85801.328125 136.111908 4303.203613 137.09584 8087.469727 137.132385 82030.820312 138.127762 4277.571777 139.075485 4934.094727 139.111694 15379.46582 143.085571 41767.34375 144.101868 273585.0 145.101074 159594.203125 145.112915 4021.765381 146.044586 20293.28125 147.081345 4094.831787 147.106323 4423.125488 147.116669 137622.828125 148.111786 14359.533203 149.12085 6621.809082 149.132278 39795.328125 150.058197 13056.136719 150.127457 8169.40625 151.075073 4536.427246 151.111267 8201.889648 152.069855 4410.221191 153.078674 5522.059082 156.092468 6317.76123 157.101044 125859.726562 158.108704 12176.219727 159.103317 4284.03418 159.116684 123331.640625 161.11882 5836.706055 161.132248 85159.265625 162.058182 18885.242188 162.127243 13301.665039 163.111481 9605.821289 163.147797 32307.212891 164.143433 41172.257812 165.127625 9205.235352 167.069916 6843.808105 171.116516 75336.65625 173.132294 105149.0 174.112411 3908.522949 175.135849 2377.960205 175.147919 129603.835938 177.128296 3935.887939 177.163681 106597.78125 183.116501 6641.32959 184.133286 22752.654297 185.132401 60219.546875 187.147949 101546.28125 188.155945 22778.210938 189.163651 123898.585938 193.1586 4241.563477 196.133392 21947.558594 199.147995 118165.585938 200.155838 14630.301758 201.163757 63078.261719 202.160172 3524.358398 203.179123 26585.865234 208.117966 4585.354492 208.13298 207257.25 208.153214 6815.282227 209.140137 33864.421875 210.14859 99915.835938 211.148224 5611.994141 213.163406 182738.890625 214.171051 33898.699219 215.178665 9690.585938 222.148819 7960.937988 224.164108 6233.710938 226.171219 8492.650391 227.179138 36355.4375 228.105423 5330.522949 239.178574 7695.920898 241.195251 11678.916016 243.210373 40896.265625 248.165298 8761.880859 250.180527 6690.479492 254.202026 9007.298828 262.179962 14380.919922 263.163635 4961.873535 263.187592 10681.28125 264.195892 9865.96582 269.226013 847261.6875 270.221771 4206.478516 278.210297 4409.297852 285.24472 11335.292969 309.998291 3740.50415 320.257996 27020.039062 347.184113 3899.086914 354.314148 3979.286621 372.325745 10717.195312 400.32077 323033.15625 418.274811 23293.201172 418.331635 29151.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016352375 PEPMASS=401.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Retinal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCCN)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H40N2O2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-27-23(24(28)29)12-8-17-26/h6,9-10,13-15,23,27H,7-8,11-12,16-18,26H2,1-5H3,(H,28,29)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=TYSYMTMLCZDKNE-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352375 SCANS=9348 55.05508 107583.382812 57.070621 33449.574219 58.73283 24267.179688 63.097542 27845.277344 63.133671 26919.732422 65.217712 26226.064453 67.055092 246058.5 67.305923 28884.6875 69.067238 41593.136719 69.070641 581715.5 70.634506 33695.007812 70.907387 30992.845703 79.054901 410493.84375 81.070534 2532837.75 81.074913 44130.230469 83.086143 342481.6875 91.054703 216030.796875 92.549454 74243.257812 92.554802 67213.9375 93.070389 3124250.25 93.075394 46863.417969 93.076553 82299.992188 95.048943 52802.007812 95.086014 3968794.25 95.091309 71239.335938 97.101379 103426.4375 105.070213 661726.25 107.085854 2336659.75 107.092308 48729.886719 109.064987 40113.808594 109.0942 67131.203125 109.101486 1336570.875 110.590317 34770.429688 111.117073 207502.109375 116.071213 53066.335938 117.069908 62909.019531 119.085693 2957275.75 121.101318 2046229.625 121.110222 78540.148438 123.116898 611487.4375 128.070221 61880.734375 129.070236 105358.765625 131.08551 387617.0625 133.101166 1653910.875 135.11676 907098.25 137.132401 607204.0625 143.085571 558370.75 144.092575 35616.792969 145.061905 42815.085938 145.101151 1837306.75 145.118332 39755.503906 146.934097 33101.980469 147.11673 1201102.125 149.132599 477497.90625 156.092636 49518.304688 157.087875 54168.457031 157.101089 1579908.5 157.110657 31959.349609 158.108734 174115.5 159.11673 1406112.0 161.132217 814498.6875 163.147949 530104.5 170.109161 82575.359375 171.104889 22647.318359 171.116623 1239984.25 172.124283 47730.128906 173.132416 1507166.5 174.819092 38169.640625 175.14798 1885035.25 177.163589 1222917.625 184.125153 61823.757812 185.132309 943744.25 186.141144 32296.482422 187.131058 61200.667969 187.148026 1302320.25 188.156067 287758.28125 189.163666 2202766.25 198.140457 60505.617188 199.133713 42983.5625 199.147934 1904326.375 199.166992 55137.851562 200.156067 172331.1875 201.16362 996140.1875 211.147903 71855.789062 213.163574 3022819.5 214.171509 549656.0625 215.17926 111768.828125 226.171371 100466.054688 227.17897 625111.8125 239.179184 99956.0625 241.194824 178627.34375 254.203156 135011.25 269.166199 161642.78125 269.177551 100006.578125 269.226074 20221618.0 269.273804 106683.195312 269.286377 144994.203125 285.736755 35196.257812 401.314911 134494.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016352376 PEPMASS=401.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Retinal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(CCCN)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H40N2O2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-27-23(24(28)29)12-8-17-26/h6,9-10,13-15,23,27H,7-8,11-12,16-18,26H2,1-5H3,(H,28,29)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=TYSYMTMLCZDKNE-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352376 SCANS=9349 51.805309 2527.423096 53.514568 2483.442871 55.05513 6228.235352 61.41637 2304.308105 67.055008 6647.624512 69.067352 3567.262451 69.070587 23623.390625 77.039139 2984.300049 79.054947 13042.792969 81.066132 5520.975098 81.070518 85234.054688 82.073738 4339.730957 83.049713 6164.851074 83.085983 11134.96582 84.081383 3414.543701 91.054733 9729.665039 92.550941 4990.325684 93.070396 152733.40625 94.073776 20932.666016 94.134193 2565.170898 95.049492 11387.232422 95.086014 142311.46875 97.065109 3049.124023 97.10128 3178.36499 99.044479 4409.057129 100.076622 3453.590088 105.070213 30146.662109 107.085869 95819.085938 108.089127 7278.458984 109.065338 15221.791992 109.101593 55440.105469 110.068222 4133.934082 110.104607 8445.749023 111.044243 6905.544434 111.116997 10942.667969 113.05983 3482.500488 116.070847 6381.226074 119.085732 105321.164062 120.089058 6303.84375 121.101341 136030.125 121.110229 5779.151855 122.096321 5319.107422 122.104668 44936.582031 123.08046 8976.707031 123.116867 46930.089844 124.120483 14866.873047 125.060204 6533.71582 127.111549 4280.330566 128.062851 2648.323975 128.07077 21593.388672 129.05455 6121.230957 129.074875 4019.688965 130.086945 3947.794434 131.085464 17932.503906 133.101135 58434.59375 134.104523 8718.724609 135.08049 5459.938965 135.11676 36750.566406 137.09584 4826.932129 137.132111 22922.640625 139.11171 4363.819824 143.085464 19768.884766 144.047714 8274.697266 144.102158 9976.196289 145.060776 16685.892578 145.101074 69127.53125 146.10463 8073.927246 147.116638 51200.003906 148.111267 6688.742188 148.121307 4343.5625 149.132477 18910.496094 151.075684 6458.850098 151.11171 6008.836914 153.090622 2902.241455 157.089355 4816.099121 157.101288 58490.195312 158.106003 8283.169922 159.116837 55083.800781 160.120758 5479.558594 161.132324 32519.970703 163.112091 3912.960693 163.147934 17300.75 165.127258 8443.073242 166.131042 4605.585449 171.116776 35182.460938 172.122131 5293.029785 173.132324 44773.226562 175.14801 61879.988281 176.150803 6873.594727 177.163498 36475.605469 183.116333 3376.611572 185.132233 29465.802734 186.135529 5780.963379 187.147903 43957.714844 188.154663 10789.938477 189.163559 74738.023438 190.166962 5063.758301 191.144745 3291.456543 194.161575 4218.507812 197.092422 6936.971191 197.132645 3984.161621 198.137146 4039.111084 199.147964 52776.886719 200.15387 10207.791016 201.163513 31518.275391 211.148438 4505.091309 212.152695 3400.399414 213.163498 104397.0 214.171051 19422.919922 215.179947 3558.364014 226.170792 4713.841797 227.180084 20266.943359 227.199249 3905.576416 228.183212 3867.393555 231.134384 5384.972656 241.195068 6120.412598 243.21109 5049.45166 254.203491 4953.240723 256.190033 3536.060791 268.214539 7282.937988 269.226105 642409.875 270.229767 25728.736328 285.220093 39068.90625 285.246521 5209.503418 286.192413 5535.477051 286.224518 138476.546875 286.24939 2649.578369 318.378906 3474.764404 332.240326 26409.080078 340.289825 6695.635742 360.234741 34299.867188 366.198883 8971.96875 383.278503 6672.049316 383.32309 6210.129883 401.278046 26317.548828 401.324646 6784.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016352377 PEPMASS=401.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Retinal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCC(N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H40N2O2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-27-17-8-12-23(26)24(28)29/h6,9-10,13-15,23,27H,7-8,11-12,16-18,26H2,1-5H3,(H,28,29)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=SBGHMWJMWKDHFW-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352377 SCANS=9350 55.05508 107583.382812 57.070621 33449.574219 58.73283 24267.179688 63.097542 27845.277344 63.133671 26919.732422 65.217712 26226.064453 67.055092 246058.5 67.305923 28884.6875 69.067238 41593.136719 69.070641 581715.5 70.634506 33695.007812 70.907387 30992.845703 79.054901 410493.84375 81.070534 2532837.75 81.074913 44130.230469 83.086143 342481.6875 91.054703 216030.796875 92.549454 74243.257812 92.554802 67213.9375 93.070389 3124250.25 93.075394 46863.417969 93.076553 82299.992188 95.048943 52802.007812 95.086014 3968794.25 95.091309 71239.335938 97.101379 103426.4375 105.070213 661726.25 107.085854 2336659.75 107.092308 48729.886719 109.064987 40113.808594 109.0942 67131.203125 109.101486 1336570.875 110.590317 34770.429688 111.117073 207502.109375 116.071213 53066.335938 117.069908 62909.019531 119.085693 2957275.75 121.101318 2046229.625 121.110222 78540.148438 123.116898 611487.4375 128.070221 61880.734375 129.070236 105358.765625 131.08551 387617.0625 133.101166 1653910.875 135.11676 907098.25 137.132401 607204.0625 143.085571 558370.75 144.092575 35616.792969 145.061905 42815.085938 145.101151 1837306.75 145.118332 39755.503906 146.934097 33101.980469 147.11673 1201102.125 149.132599 477497.90625 156.092636 49518.304688 157.087875 54168.457031 157.101089 1579908.5 157.110657 31959.349609 158.108734 174115.5 159.11673 1406112.0 161.132217 814498.6875 163.147949 530104.5 170.109161 82575.359375 171.104889 22647.318359 171.116623 1239984.25 172.124283 47730.128906 173.132416 1507166.5 174.819092 38169.640625 175.14798 1885035.25 177.163589 1222917.625 184.125153 61823.757812 185.132309 943744.25 186.141144 32296.482422 187.131058 61200.667969 187.148026 1302320.25 188.156067 287758.28125 189.163666 2202766.25 198.140457 60505.617188 199.133713 42983.5625 199.147934 1904326.375 199.166992 55137.851562 200.156067 172331.1875 201.16362 996140.1875 211.147903 71855.789062 213.163574 3022819.5 214.171509 549656.0625 215.17926 111768.828125 226.171371 100466.054688 227.17897 625111.8125 239.179184 99956.0625 241.194824 178627.34375 254.203156 135011.25 269.166199 161642.78125 269.177551 100006.578125 269.226074 20221618.0 269.273804 106683.195312 269.286377 144994.203125 285.736755 35196.257812 401.314911 134494.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016352378 PEPMASS=401.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Retinal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNCCCC(N)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H40N2O2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-27-17-8-12-23(26)24(28)29/h6,9-10,13-15,23,27H,7-8,11-12,16-18,26H2,1-5H3,(H,28,29)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=SBGHMWJMWKDHFW-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352378 SCANS=9351 51.805309 2527.423096 53.514568 2483.442871 55.05513 6228.235352 61.41637 2304.308105 67.055008 6647.624512 69.067352 3567.262451 69.070587 23623.390625 77.039139 2984.300049 79.054947 13042.792969 81.066132 5520.975098 81.070518 85234.054688 82.073738 4339.730957 83.049713 6164.851074 83.085983 11134.96582 84.081383 3414.543701 91.054733 9729.665039 92.550941 4990.325684 93.070396 152733.40625 94.073776 20932.666016 94.134193 2565.170898 95.049492 11387.232422 95.086014 142311.46875 97.065109 3049.124023 97.10128 3178.36499 99.044479 4409.057129 100.076622 3453.590088 105.070213 30146.662109 107.085869 95819.085938 108.089127 7278.458984 109.065338 15221.791992 109.101593 55440.105469 110.068222 4133.934082 110.104607 8445.749023 111.044243 6905.544434 111.116997 10942.667969 113.05983 3482.500488 116.070847 6381.226074 119.085732 105321.164062 120.089058 6303.84375 121.101341 136030.125 121.110229 5779.151855 122.096321 5319.107422 122.104668 44936.582031 123.08046 8976.707031 123.116867 46930.089844 124.120483 14866.873047 125.060204 6533.71582 127.111549 4280.330566 128.062851 2648.323975 128.07077 21593.388672 129.05455 6121.230957 129.074875 4019.688965 130.086945 3947.794434 131.085464 17932.503906 133.101135 58434.59375 134.104523 8718.724609 135.08049 5459.938965 135.11676 36750.566406 137.09584 4826.932129 137.132111 22922.640625 139.11171 4363.819824 143.085464 19768.884766 144.047714 8274.697266 144.102158 9976.196289 145.060776 16685.892578 145.101074 69127.53125 146.10463 8073.927246 147.116638 51200.003906 148.111267 6688.742188 148.121307 4343.5625 149.132477 18910.496094 151.075684 6458.850098 151.11171 6008.836914 153.090622 2902.241455 157.089355 4816.099121 157.101288 58490.195312 158.106003 8283.169922 159.116837 55083.800781 160.120758 5479.558594 161.132324 32519.970703 163.112091 3912.960693 163.147934 17300.75 165.127258 8443.073242 166.131042 4605.585449 171.116776 35182.460938 172.122131 5293.029785 173.132324 44773.226562 175.14801 61879.988281 176.150803 6873.594727 177.163498 36475.605469 183.116333 3376.611572 185.132233 29465.802734 186.135529 5780.963379 187.147903 43957.714844 188.154663 10789.938477 189.163559 74738.023438 190.166962 5063.758301 191.144745 3291.456543 194.161575 4218.507812 197.092422 6936.971191 197.132645 3984.161621 198.137146 4039.111084 199.147964 52776.886719 200.15387 10207.791016 201.163513 31518.275391 211.148438 4505.091309 212.152695 3400.399414 213.163498 104397.0 214.171051 19422.919922 215.179947 3558.364014 226.170792 4713.841797 227.180084 20266.943359 227.199249 3905.576416 228.183212 3867.393555 231.134384 5384.972656 241.195068 6120.412598 243.21109 5049.45166 254.203491 4953.240723 256.190033 3536.060791 268.214539 7282.937988 269.226105 642409.875 270.229767 25728.736328 285.220093 39068.90625 285.246521 5209.503418 286.192413 5535.477051 286.224518 138476.546875 286.24939 2649.578369 318.378906 3474.764404 332.240326 26409.080078 340.289825 6695.635742 360.234741 34299.867188 366.198883 8971.96875 383.278503 6672.049316 383.32309 6210.129883 401.278046 26317.548828 401.324646 6784.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016352379 PEPMASS=434.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2ccccc2)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C29H39NO2/c1-22(16-17-26-24(3)13-10-19-29(26,4)5)11-9-12-23(2)18-20-30-27(28(31)32)21-25-14-7-6-8-15-25/h6-9,11-12,14-18,27,30H,10,13,19-21H2,1-5H3,(H,31,32)/b12-9+,17-16+,22-11+,23-18+ INCHIAUX=LKXROVJUKLKHLO-JNEBEZKDSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352379 SCANS=9352 53.27301 2716.856689 54.423382 2601.552979 55.054981 5934.113281 65.251167 2561.245361 67.054863 10152.928711 69.07061 26361.568359 69.845337 2567.977051 76.897293 2565.390869 78.771927 2619.799561 79.054779 17801.283203 79.125107 2343.200439 81.07048 116324.179688 83.049362 2711.641846 83.085991 12755.801758 85.064972 2956.084229 88.039719 18186.953125 91.054588 11414.001953 92.550728 5384.771973 93.070374 126608.125 95.04966 3840.069092 95.085968 173698.21875 95.092308 6043.601074 105.07016 39491.503906 107.0858 111941.960938 107.093239 4676.06543 109.064987 10308.964844 109.101509 62015.199219 111.117088 10039.711914 114.055397 5516.946289 116.070824 6943.991699 117.070427 3461.026855 119.08564 120786.726562 119.094307 5464.561035 120.080849 12917.205078 121.101334 98877.8125 123.080231 3392.457764 123.11689 45066.636719 128.070633 32457.992188 130.065536 3395.143311 130.086197 13155.838867 131.085312 21141.078125 132.08075 77330.023438 133.091156 4795.147461 133.101074 77101.164062 135.081161 4604.736816 135.116608 40872.917969 137.132324 18724.912109 143.085373 21534.234375 144.101685 9717.90332 145.083435 3520.718506 145.101135 82189.875 147.11673 59278.101562 149.132431 23815.107422 150.090439 5390.257812 151.11203 3295.386719 157.101059 72168.6875 158.108154 6247.67334 159.116684 65686.773438 159.127441 1683.329468 161.132385 44317.78125 162.058273 24789.435547 163.148041 25370.183594 165.126648 5753.79541 166.086151 12877.556641 171.116592 44441.230469 173.132324 53361.085938 175.147873 92789.671875 177.1633 39005.445312 178.086151 76812.65625 183.115891 3281.476074 184.123535 5011.75 185.132278 36272.03125 185.344849 2989.427734 187.14798 65451.714844 188.155716 11221.932617 189.163727 62761.324219 195.326309 2839.022217 199.148102 69076.960938 199.16655 3481.655762 200.155212 10238.123047 201.163528 38968.5 203.179062 8433.897461 211.147827 4190.380859 213.163391 118385.882812 214.171646 24177.521484 215.179459 6768.058105 227.178665 29345.900391 241.194183 8221.933594 243.209351 4584.245605 254.204041 5045.727539 269.166046 4053.352539 269.226013 647504.125 285.221039 12397.366211 349.433929 3243.055908 388.288025 4105.056152 402.297668 5940.561035 416.274078 4381.440918 434.312653 23051.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016352380 PEPMASS=384.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN2CCCC2C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H37NO2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-26-17-8-12-23(26)24(27)28/h6,9-10,13-15,23H,7-8,11-12,16-18H2,1-5H3,(H,27,28)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=DISCJWSQYKDZCB-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352380 SCANS=9353 50.58358 2391.705566 53.039089 3447.871826 55.054729 7155.89209 64.135887 2780.191895 67.054314 19973.246094 67.305206 3220.056641 69.069931 46872.976562 70.065376 4300.01123 72.080757 13559.311523 77.038986 4147.570312 79.054893 27687.404297 81.070518 189594.859375 81.074852 9876.104492 83.086098 25736.070312 84.081352 30132.839844 86.096367 6526.971191 91.054649 25569.414062 92.551659 17239.679688 93.070412 228452.40625 93.07579 10099.248047 94.064873 3504.926758 95.048912 10906.651367 95.072884 5184.964844 95.086014 299678.65625 95.091904 11278.179688 95.224426 2877.910156 97.100899 9200.771484 97.489288 3019.050293 98.095642 3550.585693 100.075462 12082.140625 102.09185 26220.5 105.070221 97599.554688 107.085831 192869.21875 108.08075 3340.475586 109.064003 4068.00708 109.101479 119128.882812 111.116417 12678.015625 114.054359 9165.250977 116.070007 13302.283203 117.069191 7598.68457 118.086533 20735.441406 119.085709 265253.5625 121.101334 185408.875 123.079941 3473.485596 123.116913 81426.84375 124.112106 20129.355469 128.070602 65192.652344 129.069534 6799.788086 130.086334 90874.484375 131.085571 49279.363281 133.101181 198569.65625 135.079865 3498.708008 135.11673 66407.757812 137.13237 62079.066406 142.077301 6532.427246 143.085434 57447.507812 144.092468 5463.77832 145.101105 167782.140625 146.106445 4075.856445 147.11673 137305.203125 148.111221 9993.111328 149.132339 27978.578125 150.127792 31172.394531 155.084702 7007.478516 156.092102 9333.680664 157.088028 4240.565918 157.101074 148648.296875 158.108276 9822.260742 159.116714 139941.359375 160.111771 3861.304932 160.123917 9079.604492 161.132339 90946.492188 162.12709 13903.231445 163.148193 35618.671875 165.126968 6387.628418 166.122818 15557.293945 168.100922 7960.684082 169.100983 13204.126953 170.118149 40214.472656 171.116653 108699.90625 172.124115 7198.916016 173.132477 119986.375 175.147995 203397.890625 175.161896 3792.558838 176.142105 4044.991455 177.163666 86371.382812 178.085602 3603.884277 182.117325 4502.530273 183.116623 14960.897461 184.123688 5916.63916 185.132355 105459.0 186.139557 4396.791992 187.14798 114643.8125 188.15625 26178.162109 189.163696 155396.484375 189.181107 6170.707031 192.10228 3725.848145 193.106018 9399.12793 194.117615 53909.058594 196.133438 26712.535156 197.132019 36628.757812 198.140396 8047.244629 199.148102 149561.3125 200.15625 16831.277344 201.12233 4524.760254 201.163574 80806.625 202.157761 4725.215332 203.179535 19573.603516 208.132584 14176.326172 211.147812 38737.878906 213.163574 231480.21875 213.180649 4191.095215 214.171921 34123.160156 215.179031 11179.430664 225.164856 3828.654785 226.170883 9620.15625 227.179123 41045.714844 234.148636 10698.237305 236.164093 9037.642578 237.163712 3474.777588 239.179459 8061.499512 241.194885 29506.679688 246.148056 6731.841309 247.15593 5693.504883 248.163971 30591.265625 254.201416 7606.839355 255.210129 6434.288574 260.164734 5876.504395 261.174835 3808.850342 262.178986 4159.352051 267.209991 43054.609375 269.226074 1177200.0 283.230164 7062.427246 290.211548 13799.295898 292.226624 99234.648438 304.226807 30231.816406 338.283783 13718.238281 356.293152 13332.206055 384.289459 307373.28125 384.372406 5669.081055 384.385162 3147.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016352381 PEPMASS=384.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Retinal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN2CCCC2C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H37NO2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-26-17-8-12-23(26)24(27)28/h6,9-10,13-15,23H,7-8,11-12,16-18H2,1-5H3,(H,27,28)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=DISCJWSQYKDZCB-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352381 SCANS=9354 53.039749 20451.605469 55.055092 55041.207031 56.066559 14596.855469 58.617748 13511.717773 60.13015 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511204.40625 129.070389 60342.679688 130.086426 59691.082031 131.08548 254686.796875 132.093521 18372.283203 133.101196 1046167.1875 135.08046 35512.621094 135.11676 543006.25 137.13237 439282.28125 142.032394 29852.189453 142.077835 26219.601562 143.08551 343565.8125 144.093155 37565.996094 145.092285 21969.496094 145.101089 1037693.75 145.113007 28358.474609 146.108139 18790.310547 147.116806 746990.0 148.111923 30061.876953 149.132477 283729.90625 154.583725 15626.34375 155.085617 20206.505859 156.093399 32554.308594 157.087921 42090.546875 157.0905 20632.082031 157.101074 998300.0 158.109268 91861.328125 159.103348 26625.056641 159.11673 864571.3125 159.130402 20957.472656 160.123764 36554.566406 161.132431 557551.625 163.147919 249769.1875 165.12735 53124.5625 168.101959 32337.160156 169.101181 23322.8125 170.109436 28994.548828 171.116745 616520.3125 171.603851 19269.957031 172.124542 28457.851562 173.132431 810121.125 175.14801 1153534.625 177.163681 632063.875 183.116638 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69054.359375 269.226074 9303800.0 304.225708 79475.1875 331.194183 21135.083984 340.299011 20103.097656 384.236023 137296.5 384.289246 672921.875 384.339752 36121.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016352382 PEPMASS=406.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Retinal (known isomers: 0; isobaric peaks in run: 10) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN2CCCC2C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H37NO2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-26-17-8-12-23(26)24(27)28/h6,9-10,13-15,23H,7-8,11-12,16-18H2,1-5H3,(H,27,28)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=DISCJWSQYKDZCB-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352382 SCANS=9355 67.054947 4970.22998 69.070633 19295.78125 70.065514 5318.406738 79.054649 6054.025391 81.070503 58853.621094 83.085953 7340.801758 84.08107 11982.258789 91.054626 6002.483398 92.548592 2537.764648 92.553497 5149.267578 93.070343 71299.070312 95.085983 92130.890625 97.101089 3457.424072 105.070198 15428.692383 107.079033 4174.666992 107.085823 58297.722656 107.092743 1768.906982 109.101624 37913.039062 111.116943 10623.526367 114.091454 7092.341797 119.085617 86750.359375 119.094254 3075.333984 121.101303 44932.972656 123.117081 24595.580078 124.112373 3114.648438 130.086014 4321.888672 131.085358 10194.185547 132.065399 4490.59082 133.10112 43997.503906 135.116531 15490.62207 137.132614 21728.001953 138.052399 269640.03125 140.106628 4298.54248 141.11409 3731.974121 143.08548 12249.494141 144.102112 3139.29541 145.101013 45858.523438 147.116577 31126.349609 149.132614 13670.914062 150.052124 15104.830078 157.101059 33292.773438 159.116699 35683.523438 160.477997 2557.100098 161.132172 24916.402344 163.147873 15091.325195 171.116318 24669.890625 172.078659 54873.722656 173.132309 40861.902344 175.147903 49819.058594 176.073456 5506.442871 177.163498 23532.898438 177.248688 2921.171875 179.408295 2959.785156 182.117584 4117.479004 185.13237 16027.427734 187.148071 34212.671875 188.156006 5690.931641 189.163666 63230.976562 199.147919 40858.480469 201.164001 21672.617188 213.144958 2105.435303 213.163345 72086.703125 214.171143 12156.615234 227.179123 17470.753906 236.164459 4008.932373 241.193619 6144.689941 249.278503 2731.242188 252.159546 2945.088623 269.225983 517601.375 344.269226 4215.47998 372.288849 11528.669922 378.26416 4354.255371 388.26825 39655.980469 388.319458 4257.308105 406.290253 92148.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016352383 PEPMASS=401.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Retinal (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CN2CCCC2C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C25H37NO2/c1-19(13-14-22-21(3)11-7-16-25(22,4)5)9-6-10-20(2)15-18-26-17-8-12-23(26)24(27)28/h6,9-10,13-15,23H,7-8,11-12,16-18H2,1-5H3,(H,27,28)/b10-6+,14-13+,19-9+,20-15+ INCHIAUX=DISCJWSQYKDZCB-SYZIHANRSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352383 SCANS=9356 51.805309 2527.423096 53.514568 2483.442871 55.05513 6228.235352 61.41637 2304.308105 67.055008 6647.624512 69.067352 3567.262451 69.070587 23623.390625 77.039139 2984.300049 79.054947 13042.792969 81.066132 5520.975098 81.070518 85234.054688 82.073738 4339.730957 83.049713 6164.851074 83.085983 11134.96582 84.081383 3414.543701 91.054733 9729.665039 92.550941 4990.325684 93.070396 152733.40625 94.073776 20932.666016 94.134193 2565.170898 95.049492 11387.232422 95.086014 142311.46875 97.065109 3049.124023 97.10128 3178.36499 99.044479 4409.057129 100.076622 3453.590088 105.070213 30146.662109 107.085869 95819.085938 108.089127 7278.458984 109.065338 15221.791992 109.101593 55440.105469 110.068222 4133.934082 110.104607 8445.749023 111.044243 6905.544434 111.116997 10942.667969 113.05983 3482.500488 116.070847 6381.226074 119.085732 105321.164062 120.089058 6303.84375 121.101341 136030.125 121.110229 5779.151855 122.096321 5319.107422 122.104668 44936.582031 123.08046 8976.707031 123.116867 46930.089844 124.120483 14866.873047 125.060204 6533.71582 127.111549 4280.330566 128.062851 2648.323975 128.07077 21593.388672 129.05455 6121.230957 129.074875 4019.688965 130.086945 3947.794434 131.085464 17932.503906 133.101135 58434.59375 134.104523 8718.724609 135.08049 5459.938965 135.11676 36750.566406 137.09584 4826.932129 137.132111 22922.640625 139.11171 4363.819824 143.085464 19768.884766 144.047714 8274.697266 144.102158 9976.196289 145.060776 16685.892578 145.101074 69127.53125 146.10463 8073.927246 147.116638 51200.003906 148.111267 6688.742188 148.121307 4343.5625 149.132477 18910.496094 151.075684 6458.850098 151.11171 6008.836914 153.090622 2902.241455 157.089355 4816.099121 157.101288 58490.195312 158.106003 8283.169922 159.116837 55083.800781 160.120758 5479.558594 161.132324 32519.970703 163.112091 3912.960693 163.147934 17300.75 165.127258 8443.073242 166.131042 4605.585449 171.116776 35182.460938 172.122131 5293.029785 173.132324 44773.226562 175.14801 61879.988281 176.150803 6873.594727 177.163498 36475.605469 183.116333 3376.611572 185.132233 29465.802734 186.135529 5780.963379 187.147903 43957.714844 188.154663 10789.938477 189.163559 74738.023438 190.166962 5063.758301 191.144745 3291.456543 194.161575 4218.507812 197.092422 6936.971191 197.132645 3984.161621 198.137146 4039.111084 199.147964 52776.886719 200.15387 10207.791016 201.163513 31518.275391 211.148438 4505.091309 212.152695 3400.399414 213.163498 104397.0 214.171051 19422.919922 215.179947 3558.364014 226.170792 4713.841797 227.180084 20266.943359 227.199249 3905.576416 228.183212 3867.393555 231.134384 5384.972656 241.195068 6120.412598 243.21109 5049.45166 254.203491 4953.240723 256.190033 3536.060791 268.214539 7282.937988 269.226105 642409.875 270.229767 25728.736328 285.220093 39068.90625 285.246521 5209.503418 286.192413 5535.477051 286.224518 138476.546875 286.24939 2649.578369 318.378906 3474.764404 332.240326 26409.080078 340.289825 6695.635742 360.234741 34299.867188 366.198883 8971.96875 383.278503 6672.049316 383.32309 6210.129883 401.278046 26317.548828 401.324646 6784.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016352384 PEPMASS=388.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(C(=O)O)C(C)O)C(C)(C)CCC1 INCHI=InChI=1S/C24H37NO3/c1-17(12-13-21-19(3)11-8-15-24(21,5)6)9-7-10-18(2)14-16-25-22(20(4)26)23(27)28/h7,9-10,12-14,20,22,25-26H,8,11,15-16H2,1-6H3,(H,27,28)/b10-7+,13-12+,17-9+,18-14+ INCHIAUX=QBBBWPWNBOLTHH-QHLGVNSISA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352384 SCANS=9357 55.054901 3263.052246 55.377258 2171.712646 63.591351 2428.911865 65.027557 2209.07373 67.054901 7146.452637 69.070648 16577.507812 78.835693 2325.317383 79.054703 9106.570312 81.066147 4020.881592 81.070541 58460.457031 83.086021 9556.699219 84.080856 2908.971191 86.0606 2760.314453 88.03981 13601.491211 91.054527 5374.564453 92.549507 6821.728027 93.070381 72569.789062 95.049591 3943.640869 95.086037 97971.5625 95.092148 3861.592773 105.070312 18074.929688 107.079132 4282.277344 107.085854 58169.640625 109.064941 4047.749268 109.10154 40514.53125 109.556976 2596.580322 111.116653 4127.776855 117.069923 3013.068604 117.462517 2810.21875 119.08567 57431.492188 120.065163 4451.799805 121.10141 50477.339844 122.10421 2938.981934 123.080116 4621.65625 123.116943 20798.042969 125.095734 3800.142334 130.086334 4066.252441 131.085281 13179.96875 132.065689 15497.318359 132.080658 5232.477051 133.031662 5998.663574 133.101318 37797.882812 135.116852 23617.417969 137.095917 3359.406494 137.132324 14832.975586 139.111969 4913.28125 143.085571 12737.070312 145.101212 45189.101562 147.116699 36285.304688 149.132782 7517.599609 157.101166 35933.089844 159.116669 45005.742188 161.132294 32610.908203 162.05835 12579.301758 163.148529 11915.599609 165.127457 4710.168945 171.116699 27853.820312 172.080719 3080.238037 172.588913 2526.87207 173.132477 35359.5625 175.147812 42310.9375 177.163834 22366.009766 178.086151 5748.895996 185.132172 20440.433594 187.14798 29560.78125 188.155716 7543.352539 189.163712 33959.476562 199.148163 39698.644531 201.163971 22962.210938 208.0961 3146.152344 209.153641 2923.740723 210.148285 3252.900879 211.150421 9340.600586 213.16362 64005.464844 214.17131 16804.080078 215.177002 3675.781982 226.170258 3207.270996 227.179031 11879.546875 236.092346 5258.73877 239.146866 7170.351074 239.182037 4166.587891 241.194168 4201.078613 254.204239 3809.467285 262.296295 3023.489258 269.226135 364413.28125 269.286896 3411.885986 271.241852 2485.968262 356.225189 15915.192383 388.214966 17249.808594 388.254822 13380.398438 388.320679 5273.244629 397.721619 3012.362793 400.472504 2900.196045 END IONS BEGIN IONS TITLE=CCMSLIB00016352385 PEPMASS=388.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Retinal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(C(=O)O)C(C)O)C(C)(C)CCC1 INCHI=InChI=1S/C24H37NO3/c1-17(12-13-21-19(3)11-8-15-24(21,5)6)9-7-10-18(2)14-16-25-22(20(4)26)23(27)28/h7,9-10,12-14,20,22,25-26H,8,11,15-16H2,1-6H3,(H,27,28)/b10-7+,13-12+,17-9+,18-14+ INCHIAUX=QBBBWPWNBOLTHH-QHLGVNSISA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352385 SCANS=9358 51.423901 1932.878418 54.626091 1902.529053 67.055 2694.012207 69.070747 4631.312988 74.060547 2841.80957 75.995743 1884.223389 79.054817 3044.529541 80.699654 1980.992065 81.070618 17540.964844 86.060539 15382.227539 88.039993 19203.140625 91.013283 2266.051758 91.054413 3803.462158 92.552094 4755.963867 93.070282 14053.717773 95.086052 28452.304688 97.101517 2801.581543 102.055351 7718.12793 104.070824 9257.789062 105.070236 13320.957031 107.073357 2979.702637 107.085777 20388.646484 109.101547 32698.369141 118.049973 7898.245605 119.085709 22903.931641 120.065987 3998.510986 121.101303 20924.785156 123.080368 3606.837158 123.116943 20803.818359 124.086937 2726.121338 130.049942 5004.859375 131.085617 8272.583008 132.065567 113230.921875 132.076279 4102.818359 132.081024 6345.897949 132.092896 2602.706299 133.031769 3210.875488 133.101135 36398.292969 134.096542 2923.651367 135.116913 13632.667969 137.132431 35626.769531 138.090775 2491.580322 143.085999 4166.456055 144.080887 31979.650391 145.084381 21321.683594 145.101166 20630.685547 146.06076 2825.196777 147.116699 19601.359375 148.075851 2903.425293 148.111801 6587.305176 149.132339 7736.193359 151.112442 3708.381836 152.070938 4047.077637 153.078506 5547.430176 154.085907 3283.025879 157.100952 6035.086914 159.117004 13178.332031 161.132141 11472.003906 162.057297 3919.213135 163.111038 3698.805176 163.14743 3073.500732 165.12674 5528.371582 170.080872 8074.904785 171.11673 6470.175781 172.096191 8978.129883 173.132019 19071.957031 174.077499 2930.091309 175.148193 7814.579102 177.163437 5246.023438 181.12178 3711.583252 182.081329 10669.785156 184.096878 8816.994141 185.132477 5509.729492 187.147903 7428.037109 188.071533 4739.671875 189.074173 6584.374512 189.163681 12590.504883 194.081146 4429.32373 196.097275 6752.959473 197.104507 18892.291016 197.132629 4356.054688 198.112335 9756.233398 199.148087 6510.425781 201.1642 5908.891602 201.19606 2838.977051 205.159225 3634.241699 213.163513 7911.963379 215.179153 3236.328857 217.097321 14407.941406 218.100418 17961.353516 229.194626 3194.104492 236.128082 3264.524414 243.210037 16798.181641 251.15097 6418.030762 252.158707 7113.500488 257.160034 3300.344727 269.225952 28311.015625 285.243866 6869.899902 287.23645 6120.734375 308.220947 16943.220703 342.224762 2960.364502 344.26062 3473.473389 370.23645 16916.324219 388.233521 21119.175781 388.2836 96395.796875 388.322662 2408.100586 END IONS BEGIN IONS TITLE=CCMSLIB00016352386 PEPMASS=473.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Retinal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2c[nH]c3ccccc23)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C31H40N2O2/c1-22(15-16-27-24(3)12-9-18-31(27,4)5)10-8-11-23(2)17-19-32-29(30(34)35)20-25-21-33-28-14-7-6-13-26(25)28/h6-8,10-11,13-17,21,29,32-33H,9,12,18-20H2,1-5H3,(H,34,35)/b11-8+,16-15+,22-10+,23-17+ INCHIAUX=REFAEDLVKCFFAV-DEARIWCASA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352386 SCANS=9359 55.05513 11395.016602 57.070759 6738.137695 60.337181 4022.034912 64.936546 4861.056641 67.055023 30002.019531 67.305908 6264.20459 69.070618 87911.390625 73.583618 4724.728516 78.296738 4455.595215 79.054863 44319.667969 81.070488 335351.25 81.075363 12240.783203 83.086159 43936.75 89.151871 4819.189941 91.054619 34815.851562 92.547813 12087.175781 92.554008 26195.330078 93.070358 410970.15625 93.076469 9394.390625 95.049591 10424.264648 95.085983 554437.375 97.101707 15985.963867 105.070198 105460.335938 107.078148 4561.771484 107.085831 364714.15625 107.093262 12965.289062 107.09671 6030.923828 109.10144 191998.6875 111.116943 22684.677734 117.070251 13070.383789 119.085693 412270.0625 121.101311 293158.21875 121.110153 13661.994141 123.116951 92377.335938 128.062729 5868.75 128.071503 6275.539551 129.070511 12740.664062 130.064728 8117.945312 131.085449 59974.980469 132.094177 5339.862305 133.101105 233909.421875 135.116745 123339.554688 137.132339 75184.007812 141.069733 6694.600098 142.077774 10216.459961 143.085388 100347.960938 144.080704 165518.640625 144.092163 8969.686523 145.089401 5368.837891 145.101089 255884.421875 145.113022 9632.667969 146.06041 8129.036621 147.116623 205546.296875 149.132294 82494.648438 157.101089 247118.203125 157.114456 7415.165527 158.109039 23725.701172 159.116638 230523.125 161.132263 142651.6875 163.147995 66276.171875 168.077255 7246.791016 169.100952 7220.790039 170.108948 7755.509277 171.093338 7567.348633 171.116592 185750.4375 172.124115 6812.083496 173.132355 207773.5625 175.147964 326234.90625 177.163467 155339.640625 182.092682 13399.725586 183.116837 8478.014648 184.123627 6608.118164 185.115967 6176.72168 185.132217 150428.75 186.139709 6748.769531 187.147873 240406.890625 188.070068 34823.367188 188.155853 68093.125 189.150879 6621.646484 189.163544 315636.09375 189.181152 10588.356445 198.140915 8410.461914 199.133591 7427.596191 199.147934 308918.28125 199.166885 11172.530273 200.155441 43711.242188 201.163635 159066.609375 205.096451 10813.817383 211.147369 12767.585938 213.163483 521157.125 214.171234 92275.90625 215.179016 8019.501953 217.096909 81913.257812 224.532013 5486.743652 226.170593 17566.636719 227.179108 99397.296875 229.095917 11303.582031 239.178421 20346.603516 241.194702 21455.478516 254.202042 22138.447266 259.263306 5693.603027 269.166412 19082.851562 269.225952 2897093.5 269.272552 11530.834961 269.286102 19289.765625 437.297119 7191.835449 448.905273 6184.041016 473.315857 16625.601562 486.139679 5922.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016352387 PEPMASS=450.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2ccc(O)cc2)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C29H39NO3/c1-21(11-16-26-23(3)10-7-18-29(26,4)5)8-6-9-22(2)17-19-30-27(28(32)33)20-24-12-14-25(31)15-13-24/h6,8-9,11-17,27,30-31H,7,10,18-20H2,1-5H3,(H,32,33)/b9-6+,16-11+,21-8+,22-17+ INCHIAUX=LOUPXYLWNRBQNF-YOIDNZQYSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352387 SCANS=9360 55.055031 7002.160645 57.07074 3348.304199 63.08239 2398.341553 67.054848 8882.527344 69.067619 3309.589844 69.070648 36590.515625 70.065727 6225.979004 79.054993 22870.855469 81.070518 109128.101562 83.049248 3332.64502 83.086014 13155.59668 84.081421 8447.381836 88.039658 8703.918945 90.088593 3121.40625 91.054497 14215.161133 92.55117 7468.602051 93.070412 142148.671875 93.968887 2699.340576 95.049553 7522.326172 95.086014 183167.171875 95.092278 5026.748535 97.10054 2920.502197 98.060219 3320.733887 100.07592 17740.205078 102.05555 2939.875977 105.070236 58047.328125 107.085876 109854.632812 109.064903 9080.230469 109.101547 71098.632812 111.117126 23330.580078 112.075844 21227.898438 114.055099 9514.282227 114.091202 3166.931885 116.07103 18895.607422 117.07032 5278.068848 119.085716 131462.890625 120.081047 10484.750977 121.101334 116989.640625 123.080727 7144.206543 123.116829 43852.261719 124.086777 4158.29248 127.112061 4484.662109 128.070663 180164.578125 128.07872 3432.95752 129.070221 4413.956055 130.077271 3422.505371 130.086197 14170.413086 131.085388 25087.072266 132.08107 37880.992188 133.101135 85147.28125 135.080383 4715.570801 135.116837 45062.171875 136.075089 7060.339355 137.132324 26861.890625 138.102585 21693.048828 142.077682 4312.724121 143.085327 26091.134766 144.101929 11889.358398 145.101181 87548.335938 147.116745 79598.164062 148.075806 40489.867188 149.096222 6323.647461 149.132416 26949.666016 151.111374 4497.537598 155.084839 5045.762207 157.101181 80379.585938 158.081131 64434.40625 158.108734 8117.55127 159.116745 87117.28125 160.060394 10325.895508 160.12471 3622.761963 161.096283 10573.811523 161.132294 50692.5 162.05835 5256.948242 162.139923 3683.231934 163.111847 5994.832031 163.147964 25375.855469 165.054749 6983.272949 165.12706 17466.972656 166.086044 10505.458984 169.100922 2987.443359 171.116592 53237.484375 171.972015 3269.373291 173.132385 56702.410156 175.148056 93952.03125 177.127625 6414.991211 177.163437 43611.710938 178.053024 6463.12207 178.08609 25715.585938 182.080856 11942.451172 183.116745 5876.515625 185.132584 48852.445312 187.148071 68116.367188 188.155685 13897.12207 189.127365 4110.853516 189.163742 83607.554688 189.180847 3696.842773 191.143021 8045.341309 192.101456 4129.805176 192.149979 3607.372314 194.080475 30006.326172 197.132416 6446.373047 198.112381 11361.618164 198.140533 4299.919922 199.148071 76217.273438 200.15535 7342.663574 201.163452 44760.277344 203.179733 6935.682129 205.158554 3700.719727 207.137405 3635.809082 211.147629 11636.237305 213.163574 146718.0 214.091431 3880.472412 214.171249 22584.423828 215.179077 7206.632812 217.619049 3265.996094 224.129761 3807.830322 226.171295 3527.623291 227.17952 26455.970703 230.117691 5469.379395 239.179428 7127.949707 241.194672 12317.864258 254.202988 6766.005371 267.210663 9883.831055 267.332184 3254.878906 269.226044 683893.4375 271.206207 4220.54541 283.2052 4985.771484 285.191193 5146.73291 285.220581 27010.404297 301.215668 5303.556152 311.259918 5741.677246 400.2836 6481.165527 406.321991 29472.263672 414.312042 4680.632324 418.294434 27201.980469 432.26889 5668.320312 432.315186 3917.949707 450.295197 25053.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016352388 PEPMASS=450.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2ccc(O)cc2)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C29H39NO3/c1-21(11-16-26-23(3)10-7-18-29(26,4)5)8-6-9-22(2)17-19-30-27(28(32)33)20-24-12-14-25(31)15-13-24/h6,8-9,11-17,27,30-31H,7,10,18-20H2,1-5H3,(H,32,33)/b9-6+,16-11+,21-8+,22-17+ INCHIAUX=LOUPXYLWNRBQNF-YOIDNZQYSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352388 SCANS=9361 59.275822 2500.105957 62.957699 2475.193604 67.055 2866.802979 69.070663 6058.850098 75.942871 2455.723145 76.445007 2417.119385 81.070549 12183.736328 84.081253 10821.78418 91.055038 5715.700195 92.55217 3189.018555 93.070374 9290.097656 95.049698 7185.815918 95.085953 21918.738281 102.037498 7059.125488 102.055382 36109.523438 105.070328 15270.772461 107.085831 10509.219727 109.065193 8025.914062 109.101433 23664.472656 111.116997 6766.990234 114.091454 7461.338379 116.053177 3179.496094 116.107246 9809.463867 119.085442 13042.03418 120.081123 6493.82959 121.101357 12014.598633 123.080452 6156.373047 123.116814 17588.851562 124.120163 3557.106689 130.06546 7630.113281 130.086182 2559.582764 130.123093 3749.782227 131.085236 4795.77832 132.08078 551584.75 133.101456 20712.730469 134.096863 2696.023193 135.080505 3920.565186 135.116928 6314.424316 137.096588 3222.224854 137.132324 16763.974609 139.111938 3963.529297 142.086075 21969.484375 144.102295 14712.345703 145.100983 10712.423828 146.096268 3116.169922 147.047562 16024.473633 147.116013 13251.229492 148.042786 3443.082275 148.078278 4052.23291 148.112167 9842.026367 149.132446 5676.833008 150.091415 30669.363281 151.075104 7188.413574 151.111282 6499.205566 153.209061 3252.635498 157.101166 7481.293457 158.118484 3481.046387 159.116531 6441.952637 160.097229 3775.083496 161.132172 8913.393555 162.058578 8529.508789 163.111649 4621.750488 164.073532 4361.445312 165.12706 8335.447266 167.093384 5423.273926 173.132202 7628.839355 174.232651 2779.472168 175.147705 6402.244629 176.07373 30183.835938 177.163879 4316.640625 178.086075 477957.0625 182.117188 3291.93042 187.1483 4893.628418 189.163437 7454.526367 191.142654 3834.937988 197.116379 4350.602539 197.133301 3573.628418 199.148361 4131.050781 203.180527 4020.718018 206.099869 19785.513672 211.147034 4052.450928 216.105255 3301.231201 228.104477 6495.141113 240.103806 4932.91748 241.112686 3033.959473 242.118423 4765.533203 243.211685 6922.427734 261.081268 2696.995361 266.120728 65332.050781 268.135437 6819.728027 269.225494 9780.56543 285.217438 3953.769043 285.244812 7419.03418 294.150635 3311.920654 296.166199 4943.572266 352.229523 10934.410156 384.937103 3288.190186 432.292358 88529.359375 450.223572 5203.88916 450.300537 9690.374023 END IONS BEGIN IONS TITLE=CCMSLIB00016352389 PEPMASS=450.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2ccc(O)cc2)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C29H39NO3/c1-21(11-16-26-23(3)10-7-18-29(26,4)5)8-6-9-22(2)17-19-30-27(28(32)33)20-24-12-14-25(31)15-13-24/h6,8-9,11-17,27,30-31H,7,10,18-20H2,1-5H3,(H,32,33)/b9-6+,16-11+,21-8+,22-17+ INCHIAUX=LOUPXYLWNRBQNF-YOIDNZQYSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352389 SCANS=9362 66.590698 2129.797119 67.055 2579.721924 69.070602 9589.918945 79.054817 6079.406738 81.070549 12920.722656 83.086037 4554.828125 84.681793 2564.202637 85.065002 2773.352783 86.45031 2620.344238 88.039879 7202.312988 91.054802 5434.895508 92.548477 5831.775879 92.554573 6337.433594 93.070351 83414.9375 95.049332 7049.401367 95.086113 27000.28125 97.050827 3109.972168 98.096718 5511.175781 100.075851 5028.356934 105.070084 15410.540039 107.085632 10627.251953 109.065033 9429.613281 109.101517 27075.287109 111.08094 2743.158691 111.116951 5005.151855 114.055679 5744.39502 116.070923 5592.32666 116.107468 4431.501465 119.085579 28496.638672 120.080841 11365.532227 121.101334 148070.828125 121.110237 6824.263184 123.080811 6923.055664 123.116997 23843.361328 128.070663 29118.833984 130.065231 3483.741211 130.086182 5624.305176 131.048599 3196.664795 131.085846 4334.447266 132.070633 6136.222656 132.080765 175865.296875 133.100937 31068.076172 134.095779 3014.822266 135.079819 5876.360352 135.116653 9199.201172 137.095871 4788.888672 137.133072 5962.88623 138.102158 3460.5979 139.110962 4853.848145 141.101913 4635.736816 143.085388 4521.523438 144.1017 22007.28125 145.100769 25031.955078 147.079544 2775.420654 147.116516 24284.357422 148.075287 8620.12793 149.132324 7853.583008 150.091095 7850.140625 151.111664 21589.089844 157.101028 9810.323242 159.116776 14288.537109 161.096069 5851.797852 161.132416 21911.568359 162.058151 7998.34668 163.110672 4796.865234 163.147278 3321.916992 165.127518 11144.517578 166.086426 9291.080078 171.116608 9242.599609 173.132263 11534.514648 175.147293 13214.651367 177.163483 4453.824219 178.053329 5631.621094 178.08606 113448.71875 178.101791 5837.890625 185.132416 10642.219727 185.543503 3158.280273 187.109238 5703.94873 187.147583 8218.050781 189.163498 18477.664062 191.142166 4993.922852 193.1577 4831.242188 197.132553 6483.531738 198.127274 4160.685547 199.148834 7032.037109 201.163208 4561.511719 203.179428 15709.386719 204.100998 2772.715088 205.158279 3120.572021 211.146698 5125.851074 213.163574 4198.529785 215.143402 4160.289551 215.178604 5426.28125 218.118332 5616.27832 227.17981 4537.361328 229.862259 2943.958008 230.117645 8986.478516 241.19429 8160.981445 242.117615 8369.313477 244.131592 5444.973633 255.209381 5142.400879 258.188202 3051.802002 267.210419 9907.719727 269.225952 7202.43457 271.20694 4407.218262 285.220856 202225.015625 296.164581 3749.010254 335.038116 2830.231689 400.322662 4469.760254 404.28302 3574.229492 412.197083 3379.671143 418.279327 3909.348877 422.303131 6951.522461 432.289307 18737.927734 450.297729 15342.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016352390 PEPMASS=450.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Retinal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CNC(Cc2ccc(O)cc2)C(=O)O)C(C)(C)CCC1 INCHI=InChI=1S/C29H39NO3/c1-21(11-16-26-23(3)10-7-18-29(26,4)5)8-6-9-22(2)17-19-30-27(28(32)33)20-24-12-14-25(31)15-13-24/h6,8-9,11-17,27,30-31H,7,10,18-20H2,1-5H3,(H,32,33)/b9-6+,16-11+,21-8+,22-17+ INCHIAUX=LOUPXYLWNRBQNF-YOIDNZQYSA-N PUBMED=Retinal_Amine_batch1_P1_C3.mzML:scan:1019 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352390 SCANS=9363 50.031219 2743.77417 50.033279 8767.052734 52.134789 2346.095459 55.055111 3539.846924 67.054863 4402.863281 69.070534 10484.705078 70.065819 9432.518555 79.05484 4041.522705 81.070488 31317.691406 82.053093 9338.257812 83.049767 3431.565186 83.086227 8490.920898 84.081421 6167.34375 84.191261 2395.33252 85.065376 2876.26416 85.592773 2819.943115 88.039818 8047.457031 91.054817 4222.552246 92.550911 3129.465332 93.070343 38947.066406 95.049797 5570.541504 95.060867 2876.113037 95.085999 62418.378906 96.081444 4038.751709 97.101471 3076.866699 102.091759 3837.634521 103.89431 3074.300049 105.070122 22362.599609 107.049919 9576.081055 107.085716 34465.3125 108.080467 3228.159424 109.065201 5960.778809 109.101501 45867.707031 111.081009 3383.239014 111.117233 7194.380859 113.096626 3022.538574 114.054947 13348.963867 116.070992 28290.582031 117.070641 3165.820557 118.086884 5577.768555 119.049927 5563.180176 119.085808 36400.039062 121.064987 3852.191162 121.101257 74028.890625 123.044319 11517.538086 123.116943 38702.03125 124.087227 11464.508789 127.111961 3200.12793 128.070541 42344.191406 130.086273 17055.226562 131.085403 15412.537109 132.080917 7252.125488 133.032349 6312.370117 133.101212 81977.890625 134.095612 4214.927734 135.080551 4473.632812 135.116791 24718.681641 136.075943 10874.487305 137.096039 2979.616699 137.132339 60548.328125 138.102753 3444.707764 139.111786 6577.970703 143.086136 7259.243164 144.102127 3950.28125 145.060776 4256.945801 145.100998 51008.664062 145.111816 4491.373047 146.045929 3504.154297 146.060623 4521.321289 146.096558 3915.48291 147.043854 6032.249023 147.105194 4670.789062 147.116638 37289.808594 148.062912 4869.879883 148.065048 3032.503418 148.075516 260735.546875 148.112518 7966.366699 149.096802 5127.791992 149.132721 12103.50293 150.058929 5411.341309 150.091965 4117.364258 151.075943 3087.749023 151.111923 7059.15918 152.070511 20951.494141 157.101639 16654.189453 158.080948 6672.3125 159.11673 27651.037109 161.096313 3835.613037 161.121017 4351.927246 161.132141 19678.390625 162.059128 5838.043945 163.148666 5674.827637 165.054688 29996.015625 165.127075 24421.650391 166.086868 9377.777344 168.07724 9055.142578 169.139679 5067.278809 171.117203 12712.866211 173.132172 32081.296875 175.148117 15993.480469 177.164276 9696.283203 178.05365 12233.061523 178.086029 7665.433594 182.081223 3971.664307 185.133057 12499.712891 187.148438 22053.248047 188.106659 3909.922607 189.126358 3994.683594 189.164963 12885.705078 191.143539 7334.843262 192.068802 4219.999023 194.062592 4879.366211 194.065659 2730.301514 194.081024 198773.921875 194.099213 4006.919678 194.118393 3878.112305 198.112854 11288.161133 199.14801 15489.00293 201.1642 8126.650879 206.118423 6848.873047 211.148499 4350.363281 213.16449 9497.769531 214.122894 5496.976562 215.179047 3407.141357 217.157211 3332.995361 224.128311 3222.86792 227.178513 7135.961426 234.112091 17734.787109 241.195801 3487.729004 243.210663 31185.751953 246.112778 7057.492676 257.227264 3061.971191 258.113861 12480.725586 259.120117 27666.316406 260.128784 11486.241211 267.21051 6394.153809 269.225861 49371.894531 271.206482 4730.266113 271.242371 7522.416992 284.832825 3197.205078 285.220367 68241.164062 312.159271 8982.412109 313.167542 3384.23999 314.175537 10626.027344 315.250366 8703.920898 326.175049 4675.620605 338.473267 3251.376709 339.418213 3340.904053 356.22287 7871.928223 370.238037 39965.34375 386.325195 9823.893555 406.332092 4547.152832 414.265503 5097.757812 414.313965 18834.542969 432.272034 11299.291016 432.329681 12130.753906 450.299774 182188.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016352391 PEPMASS=176.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-4(5(9)10)8-7(2,3)6(11)12/h4,8H,1-3H3,(H,9,10)(H,11,12) INCHIAUX=FQEWMYUQAYLTFI-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352391 SCANS=9364 58.065849 2620.37793 73.011223 2429.650146 73.372726 1379.103394 75.02697 9356.881836 76.290909 1519.698975 76.416191 1602.009399 80.716873 1497.7854 84.08139 10820.018555 92.549858 2056.806152 92.554802 1575.685547 98.077568 1682.977539 102.091499 6274.842285 118.068443 10162.394531 128.070404 4802.749512 130.068634 15472.322266 130.086182 167926.71875 145.031616 4410.043945 146.063492 14589.999023 146.080643 4049.211426 158.026917 7378.226074 174.075272 4087.11499 176.037613 4035.956299 176.073273 6847.713379 176.091446 21499.943359 176.106171 3267.632324 176.127945 3754.081787 176.142273 3753.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016352392 PEPMASS=176.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(C)(C)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-4(5(9)10)8-7(2,3)6(11)12/h4,8H,1-3H3,(H,9,10)(H,11,12) INCHIAUX=FQEWMYUQAYLTFI-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352392 SCANS=9365 51.096291 1390.723389 53.020679 1360.394653 58.06599 3758.482666 61.011509 2427.547852 61.44294 1854.882812 63.161041 1362.88623 69.894852 1514.507935 75.026993 9862.086914 79.681717 1738.367188 80.052277 1698.313599 83.355621 1508.457153 84.08139 37694.917969 84.08638 3459.945312 90.055061 1993.098267 92.552193 4585.832031 98.077744 2535.410889 102.055153 1764.401245 102.091789 6076.818359 116.070923 2846.58374 118.068527 7302.512695 128.070343 4968.421875 130.069901 6551.811523 130.086227 322875.4375 130.14151 1792.933594 145.031891 3590.659668 146.063522 13139.883789 158.116714 1903.082764 158.128632 2234.159912 174.075348 5044.564453 176.055038 2202.538818 176.07518 3468.287598 176.091476 34463.464844 176.106354 2540.183105 176.127243 4457.418457 176.145218 5361.282715 END IONS BEGIN IONS TITLE=CCMSLIB00016352393 PEPMASS=202.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC1(C(=O)O)CCCC1)C(=O)O INCHI=InChI=1S/C9H15NO4/c1-6(7(11)12)10-9(8(13)14)4-2-3-5-9/h6,10H,2-5H2,1H3,(H,11,12)(H,13,14) INCHIAUX=FNHPVVZPHCDHJE-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1931 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352393 SCANS=9366 51.850071 1931.257812 58.060902 2016.146484 67.054909 24770.193359 67.057533 2153.751709 73.923683 2381.475586 74.648277 2216.951416 80.462227 2635.536377 84.081413 21152.203125 86.533768 2527.231445 90.055473 33215.496094 92.550743 4885.756836 95.049408 6505.312012 100.897774 3161.219238 110.096642 465357.34375 116.763229 2419.495605 128.106964 97574.632812 138.091431 4719.519531 146.245804 2723.870361 156.046219 4521.860352 156.049881 3799.987305 156.067703 13783.624023 156.075104 37605.152344 156.080719 24716.142578 156.101761 4544773.0 156.123138 23456.029297 156.128357 30777.324219 156.143356 6331.43457 156.151245 5151.933105 167.106598 8595.239258 202.107056 575387.8125 202.179718 10041.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016352394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-4(5(7)8)6-2-3-9/h4,6,9H,2-3H2,1H3,(H,7,8) INCHIAUX=QZQVQJZBWDIQCP-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352394 SCANS=9367 61.00687 2823.952148 61.01149 204165.3125 61.016109 4134.30957 62.748562 2292.82251 72.276871 2561.805664 86.060516 9512.018555 89.791313 2454.624512 90.037659 3844.5354 90.055473 269908.09375 90.059982 2194.842773 92.549881 8075.114746 104.053223 17186.820312 105.07019 32928.792969 105.269478 2428.520752 150.058197 48801.496094 150.092773 2960.938965 150.127869 27343.396484 167.548325 2871.477051 END IONS BEGIN IONS TITLE=CCMSLIB00016352395 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-4(5(7)8)6-2-3-9/h4,6,9H,2-3H2,1H3,(H,7,8) INCHIAUX=QZQVQJZBWDIQCP-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352395 SCANS=9368 52.819401 15823.801758 53.337318 18898.275391 61.011471 2896807.0 62.343498 14399.364258 67.557693 15459.166992 80.249268 15162.072266 90.055458 3822871.75 92.551338 40127.441406 92.570702 16409.527344 104.053177 210810.671875 107.407623 18946.056641 111.608177 17682.710938 150.047226 21125.720703 150.058197 668848.0625 150.126144 18289.888672 168.11026 19717.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016352396 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCS)C(=O)O INCHI=InChI=1S/C5H11NO2S/c1-4(5(7)8)6-2-3-9/h4,6,9H,2-3H2,1H3,(H,7,8) INCHIAUX=QZQVQJZBWDIQCP-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352396 SCANS=9369 57.424992 1304.573486 60.805 1445.642334 61.011471 87292.210938 62.827068 1508.712402 75.026779 2528.781006 75.717323 1530.178711 76.280693 1343.771606 86.060303 2963.67041 90.037727 2967.300049 90.055473 120760.0625 91.054764 3203.54541 92.55072 3052.022461 104.0532 8863.461914 105.070152 23815.816406 129.160156 1567.819336 150.040131 2869.067871 150.058289 26206.119141 150.077591 2350.895508 150.092361 2272.681885 150.127716 24146.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016352397 PEPMASS=194.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4S/c1-3(5(8)9)7-4(2-12)6(10)11/h3-4,7,12H,2H2,1H3,(H,8,9)(H,10,11) INCHIAUX=KNNXVLVGGVMKOY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:3773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352397 SCANS=9370 52.95269 1494.80481 53.645729 1444.235718 58.995819 17331.146484 64.735168 1489.024048 67.947037 1505.17688 76.022118 3823.034424 77.465927 1693.530151 85.011253 21719.306641 86.9851 2953.949463 86.990387 43928.410156 90.049767 4178.074707 90.055443 96111.984375 92.552391 3625.521973 102.030731 4294.659668 102.037529 76001.5625 102.042938 1437.475098 102.055817 1745.327637 105.000809 65525.976562 114.054871 3003.574219 120.048073 11555.425781 130.031113 2371.71875 131.016052 33242.792969 135.044128 5314.459473 148.011337 2342.904053 148.022964 10071.856445 148.04245 598317.375 148.111832 13515.647461 155.136978 8433.146484 160.059891 2985.649414 167.154404 3329.676025 176.443405 2159.390625 194.031036 2397.451904 194.047882 64199.089844 194.0681 3194.607422 194.071884 4120.403809 194.117096 25960.359375 194.138107 19624.308594 194.153809 4238.388184 195.286438 2187.712402 END IONS BEGIN IONS TITLE=CCMSLIB00016352398 PEPMASS=194.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4S/c1-3(5(8)9)7-4(2-12)6(10)11/h3-4,7,12H,2H2,1H3,(H,8,9)(H,10,11) INCHIAUX=KNNXVLVGGVMKOY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352398 SCANS=9371 58.995789 12029.141602 76.021927 3800.30542 82.419617 1633.616089 85.011208 14053.219727 86.990417 33174.460938 88.039627 3025.694336 90.04982 3329.411133 90.055481 72875.132812 92.548363 2411.31665 92.553452 3875.173584 102.037521 58527.101562 105.000763 47239.367188 120.047508 4194.478516 126.106827 1979.866211 131.016022 29275.726562 135.04393 9084.445312 148.022873 20597.769531 148.042465 442491.21875 148.111633 17654.064453 155.137787 9464.09375 170.973267 2738.495361 181.843872 1948.624023 194.030182 1670.524658 194.048065 47630.835938 194.067047 2822.443604 194.117172 31222.400391 194.138306 11169.676758 194.165375 5641.88623 END IONS BEGIN IONS TITLE=CCMSLIB00016352399 PEPMASS=194.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4S/c1-3(5(8)9)7-4(2-12)6(10)11/h3-4,7,12H,2H2,1H3,(H,8,9)(H,10,11) INCHIAUX=KNNXVLVGGVMKOY-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352399 SCANS=9372 58.995819 100528.171875 63.68988 7050.015625 63.714729 10060.496094 70.066269 9958.472656 70.802696 8668.001953 76.022362 18505.515625 80.188072 8331.578125 81.292839 7820.797852 85.011223 97895.078125 86.990448 310166.28125 90.055473 653114.1875 92.553337 20036.8125 102.037567 392817.125 105.000809 395416.1875 114.055038 16306.013672 120.04808 50515.691406 127.866913 8815.069336 131.016083 172435.8125 138.473969 8327.299805 148.018295 13749.341797 148.042511 3054323.75 148.111664 15892.316406 160.059967 12090.586914 194.047974 420416.84375 194.066254 11901.719727 194.117081 27257.064453 194.164978 22136.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016352400 PEPMASS=313.052 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O6S2/c1-4(7(12)13)11-6(9(16)17)3-19-18-2-5(10)8(14)15/h4-6,11H,2-3,10H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t4?,5?,6-/m0/s1 INCHIAUX=FDKVRGGFLFTBCS-WRVKLSGPSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352400 SCANS=9373 50.19537 1617.881348 59.585091 1807.72522 74.006599 3148.451172 74.024361 10955.461914 75.291458 1944.218872 88.84375 1942.651611 90.055557 10909.740234 92.017052 2482.470459 92.550194 2424.226807 100.021744 9318.87207 101.060204 2027.29895 105.034271 2246.067139 114.055069 22725.515625 119.667999 2166.679199 120.011559 17729.962891 122.027473 10846.699219 137.874863 2466.407471 146.026871 158225.65625 146.045151 7465.569824 148.042267 4444.012695 151.983231 66008.460938 153.998718 7104.823242 160.059998 11279.441406 180.722702 2454.872803 192.032242 298557.78125 194.047729 18221.611328 202.548416 2374.324951 224.004547 4387.709961 226.019897 4788.697754 230.593674 2502.99585 267.045898 13247.266602 272.261169 2262.058105 313.05188 62685.863281 313.088623 3054.844482 313.320038 4446.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016352401 PEPMASS=313.052 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_pyruvate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H16N2O6S2/c1-4(7(12)13)11-6(9(16)17)3-19-18-2-5(10)8(14)15/h4-6,11H,2-3,10H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t4?,5-,6?/m0/s1 INCHIAUX=FDKVRGGFLFTBCS-XRVVJQKQSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2719 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352401 SCANS=9374 50.19537 1617.881348 59.585091 1807.72522 74.006599 3148.451172 74.024361 10955.461914 75.291458 1944.218872 88.84375 1942.651611 90.055557 10909.740234 92.017052 2482.470459 92.550194 2424.226807 100.021744 9318.87207 101.060204 2027.29895 105.034271 2246.067139 114.055069 22725.515625 119.667999 2166.679199 120.011559 17729.962891 122.027473 10846.699219 137.874863 2466.407471 146.026871 158225.65625 146.045151 7465.569824 148.042267 4444.012695 151.983231 66008.460938 153.998718 7104.823242 160.059998 11279.441406 180.722702 2454.872803 192.032242 298557.78125 194.047729 18221.611328 202.548416 2374.324951 224.004547 4387.709961 226.019897 4788.697754 230.593674 2502.99585 267.045898 13247.266602 272.261169 2262.058105 313.05188 62685.863281 313.088623 3054.844482 313.320038 4446.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016352402 PEPMASS=147.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)C(=O)O INCHI=InChI=1S/C6H14N2O2/c1-5(6(9)10)8-4-2-3-7/h5,8H,2-4,7H2,1H3,(H,9,10) INCHIAUX=BMACNXZUEIJQIQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352402 SCANS=9375 53.669601 1317.609985 56.574131 1162.944702 58.06601 8522.782227 59.058769 2025.901978 59.06123 20574.482422 64.927979 3827.859375 67.970718 1541.732788 72.081467 2112.814941 73.076714 12592.404297 74.084541 104069.21875 74.087914 1428.148438 74.088959 1591.255249 75.092323 16132.208984 88.076103 3401.294678 92.549271 2978.488281 101.107689 223108.671875 101.112762 4274.830566 102.091568 3900.21582 105.066147 12012.164062 119.08165 2100.2146 123.964447 56181.125 146.980179 3596.88501 147.094131 1778.866333 147.11261 70425.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016352403 PEPMASS=147.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)C(=O)O INCHI=InChI=1S/C6H14N2O2/c1-5(6(9)10)8-4-2-3-7/h5,8H,2-4,7H2,1H3,(H,9,10) INCHIAUX=BMACNXZUEIJQIQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352403 SCANS=9376 54.30949 1345.300537 58.065971 25512.478516 68.053307 1515.194946 69.034111 1325.668091 70.15274 1300.531128 70.890877 1373.529541 72.081444 1489.96875 74.060738 2095.206543 74.084427 5526.355957 84.081398 18688.421875 89.250748 1530.355713 92.553253 1903.590576 101.107674 16388.019531 102.055069 5999.450684 102.091507 3329.444336 119.072128 1575.825562 130.086227 119868.695312 130.096237 3431.035156 130.122437 3362.345703 147.055527 3519.042725 147.066452 2400.995605 147.1008 2318.11084 147.112503 48520.78125 147.123474 2776.657471 END IONS BEGIN IONS TITLE=CCMSLIB00016352404 PEPMASS=147.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)C(=O)O INCHI=InChI=1S/C6H14N2O2/c1-5(6(9)10)8-4-2-3-7/h5,8H,2-4,7H2,1H3,(H,9,10) INCHIAUX=BMACNXZUEIJQIQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352404 SCANS=9377 58.065971 37799.773438 60.32299 1374.987915 67.852303 1508.655151 73.076576 2007.793213 74.060753 1494.583496 74.084572 7326.12793 75.092468 2180.963379 84.076424 1798.364258 84.081291 29580.390625 88.076302 1661.766479 92.549957 2157.936035 100.028351 1646.395996 101.071251 1997.805664 101.107597 22291.287109 102.055099 8232.935547 102.091629 2695.926025 123.964531 4038.088135 129.101364 3076.171143 130.086197 158455.90625 130.101822 3236.039551 137.035706 1423.944458 142.781311 1851.410278 147.055527 3354.361084 147.066544 3215.288818 147.100647 2443.404785 147.112534 66420.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016352405 PEPMASS=147.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_pyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCN)C(=O)O INCHI=InChI=1S/C6H14N2O2/c1-5(6(9)10)8-4-2-3-7/h5,8H,2-4,7H2,1H3,(H,9,10) INCHIAUX=BMACNXZUEIJQIQ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352405 SCANS=9378 56.337872 1540.62207 58.065941 13927.833008 59.061211 23248.771484 64.927841 3958.458984 72.081482 1774.596436 73.076767 30367.826172 74.084549 160968.40625 74.088249 1942.144653 74.088951 2535.514404 75.092323 18936.583984 88.076218 99031.445312 92.551537 2864.946289 100.927193 1617.873535 101.107681 160226.109375 101.112869 1771.259033 101.11496 3088.607178 102.091621 4779.768555 105.066162 1589.151367 116.944344 1567.223999 119.08194 3587.69043 123.95517 2134.667725 123.964409 63855.476562 146.592117 1794.746338 146.979813 4033.5354 147.11261 195853.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352406 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-7(9(16)17)15(3)11(13-2)14-6-4-5-8(12)10(18)19/h7-8H,4-6,12H2,1-3H3,(H,13,14)(H,16,17)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=PGZMYLMKZHUOEJ-MQWKRIRWSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352406 SCANS=9379 64.587677 45058.007812 68.792236 57003.796875 70.065857 286057.46875 71.060951 252448.171875 72.081367 73424.664062 72.763573 50765.6875 88.087448 1674797.375 92.551903 209116.65625 97.076042 64496.910156 98.096832 633948.8125 103.562881 56311.492188 107.642387 53257.242188 113.071457 278083.28125 114.091591 71699.46875 114.102989 86332.5625 115.110817 496726.78125 116.070648 145569.09375 140.117966 137949.28125 141.101974 420927.53125 142.086136 4585191.0 144.101776 673234.875 158.128616 5481318.0 159.160202 170457.6875 171.689987 53541.421875 184.108627 81604.40625 185.091934 245090.953125 185.175705 172454.046875 186.123718 343512.5625 187.107574 298595.625 188.091507 3315329.0 188.138458 83987.46875 202.117416 49738.703125 202.124039 65270.222656 202.141968 567474.9375 203.134933 41262.753906 203.150009 1713725.5 205.117569 157895.640625 230.113281 1269127.625 230.147858 82075.617188 231.181091 94652.671875 272.750366 64368.910156 275.109283 130933.039062 275.170898 20556038.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352407 PEPMASS=297.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)C(=O)O INCHI=InChI=1S/C11H22N4O4/c1-7(9(16)17)15(3)11(13-2)14-6-4-5-8(12)10(18)19/h7-8H,4-6,12H2,1-3H3,(H,13,14)(H,16,17)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=PGZMYLMKZHUOEJ-MQWKRIRWSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352407 SCANS=9380 58.189308 17374.632812 59.47039 18118.058594 60.062099 17718.208984 60.939571 16283.155273 66.976028 17423.015625 70.065514 83467.273438 88.08712 71705.921875 89.401733 19754.644531 90.976898 68039.054688 92.549301 41621.144531 92.981087 23623.277344 93.04261 40806.585938 93.78775 21460.957031 105.818817 19324.273438 110.068771 85866.554688 112.036636 79176.453125 117.277191 20075.40625 119.345787 19140.539062 135.052628 71517.453125 136.036575 68784.789062 137.068588 236299.578125 137.104324 22330.414062 138.052475 224090.625 140.118057 912302.0625 142.133804 110742.585938 158.128525 143921.296875 162.100113 126412.085938 163.048264 23251.238281 163.083939 97961.929688 164.068008 242619.40625 166.083725 113470.90625 168.114624 22934.894531 180.073807 208948.546875 180.110046 46666.558594 181.141922 34886.242188 186.123917 35060.714844 190.094955 218665.40625 206.089828 35326.519531 207.097855 127988.234375 207.121384 386299.46875 207.157578 183608.234375 208.105225 309886.65625 208.140564 45001.265625 209.089478 2037499.5 209.104614 36292.578125 210.073395 1337466.375 225.131851 677791.75 227.09993 81820.578125 233.136459 93975.226562 234.06073 48613.433594 234.084641 1180761.5 234.102356 20888.523438 235.151886 44439.324219 251.147293 367778.875 252.0952 463488.6875 279.142395 2924673.5 280.12674 107802.742188 297.11795 41120.164062 297.152893 2737280.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352408 PEPMASS=275.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O4/c1-7(9(16)17)15-8(10(18)19)5-4-6-14-11(12-2)13-3/h7-8,15H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H2,12,13,14)/t7?,8-/m0/s1 INCHIAUX=FUAIAOYBEVCHQN-MQWKRIRWSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352408 SCANS=9381 64.587677 45058.007812 68.792236 57003.796875 70.065857 286057.46875 71.060951 252448.171875 72.081367 73424.664062 72.763573 50765.6875 88.087448 1674797.375 92.551903 209116.65625 97.076042 64496.910156 98.096832 633948.8125 103.562881 56311.492188 107.642387 53257.242188 113.071457 278083.28125 114.091591 71699.46875 114.102989 86332.5625 115.110817 496726.78125 116.070648 145569.09375 140.117966 137949.28125 141.101974 420927.53125 142.086136 4585191.0 144.101776 673234.875 158.128616 5481318.0 159.160202 170457.6875 171.689987 53541.421875 184.108627 81604.40625 185.091934 245090.953125 185.175705 172454.046875 186.123718 343512.5625 187.107574 298595.625 188.091507 3315329.0 188.138458 83987.46875 202.117416 49738.703125 202.124039 65270.222656 202.141968 567474.9375 203.134933 41262.753906 203.150009 1713725.5 205.117569 157895.640625 230.113281 1269127.625 230.147858 82075.617188 231.181091 94652.671875 272.750366 64368.910156 275.109283 130933.039062 275.170898 20556038.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352409 PEPMASS=297.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C11H22N4O4/c1-7(9(16)17)15-8(10(18)19)5-4-6-14-11(12-2)13-3/h7-8,15H,4-6H2,1-3H3,(H,16,17)(H,18,19)(H2,12,13,14)/t7?,8-/m0/s1 INCHIAUX=FUAIAOYBEVCHQN-MQWKRIRWSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352409 SCANS=9382 58.189308 17374.632812 59.47039 18118.058594 60.062099 17718.208984 60.939571 16283.155273 66.976028 17423.015625 70.065514 83467.273438 88.08712 71705.921875 89.401733 19754.644531 90.976898 68039.054688 92.549301 41621.144531 92.981087 23623.277344 93.04261 40806.585938 93.78775 21460.957031 105.818817 19324.273438 110.068771 85866.554688 112.036636 79176.453125 117.277191 20075.40625 119.345787 19140.539062 135.052628 71517.453125 136.036575 68784.789062 137.068588 236299.578125 137.104324 22330.414062 138.052475 224090.625 140.118057 912302.0625 142.133804 110742.585938 158.128525 143921.296875 162.100113 126412.085938 163.048264 23251.238281 163.083939 97961.929688 164.068008 242619.40625 166.083725 113470.90625 168.114624 22934.894531 180.073807 208948.546875 180.110046 46666.558594 181.141922 34886.242188 186.123917 35060.714844 190.094955 218665.40625 206.089828 35326.519531 207.097855 127988.234375 207.121384 386299.46875 207.157578 183608.234375 208.105225 309886.65625 208.140564 45001.265625 209.089478 2037499.5 209.104614 36292.578125 210.073395 1337466.375 225.131851 677791.75 227.09993 81820.578125 233.136459 93975.226562 234.06073 48613.433594 234.084641 1180761.5 234.102356 20888.523438 235.151886 44439.324219 251.147293 367778.875 252.0952 463488.6875 279.142395 2924673.5 280.12674 107802.742188 297.11795 41120.164062 297.152893 2737280.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352410 PEPMASS=323.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(9(15)16)12-6(10(17)18)2-3-8(14)13-7(4-21)11(19)20/h5-7,12,21H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HUBXELRTHVGHSJ-BYRXKDITSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352410 SCANS=9383 52.569191 54394.503906 55.83923 68874.601562 70.924171 64028.425781 76.022118 237223.4375 82.065628 484428.40625 84.04496 2258050.0 85.028923 125312.96875 86.990334 214009.34375 87.939018 72313.78125 90.055511 370455.65625 92.551308 261167.78125 102.055077 94310.054688 105.000801 332152.5 110.060287 968807.125 110.757927 71255.601562 122.027107 3377501.5 128.060852 138570.671875 128.070572 4059676.0 130.049835 2437040.75 136.933746 68722.460938 142.031967 1969026.375 148.042923 89575.882812 156.065292 31744796.0 156.091675 175786.671875 170.026489 117675.085938 172.041794 110953.515625 174.075424 130064.90625 184.06012 1120214.375 188.023285 93978.367188 188.037338 4996681.0 202.052246 95931.820312 202.070923 2615159.25 216.031418 353240.375 220.081329 84276.570312 231.079437 300097.71875 234.042709 8469712.0 259.075378 161984.765625 277.06073 52907.792969 277.084869 4065082.75 305.078522 208840.71875 323.090118 6112134.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352411 PEPMASS=345.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7S/c1-5(9(15)16)12-6(10(17)18)2-3-8(14)13-7(4-21)11(19)20/h5-7,12,21H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t5?,6-,7-/m0/s1 INCHIAUX=HUBXELRTHVGHSJ-BYRXKDITSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:3009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352411 SCANS=9384 51.75433 2392.394043 55.69426 2965.976562 75.476807 2975.642334 77.583099 2688.667725 92.551018 5197.323242 134.057785 3749.411865 144.008774 39141.726562 150.05249 3458.951416 151.415009 3296.092773 152.032013 27472.919922 152.081741 5484.206055 163.10144 3026.984619 170.024719 3927.609131 170.040543 3746.571533 178.046951 19190.849609 196.057587 10966.239258 206.042038 4806.560059 210.019501 8613.638672 224.052658 427057.65625 224.0755 8272.250977 228.030014 13501.604492 242.062897 64723.699219 255.040024 13325.685547 255.076965 8551.111328 256.024719 40969.585938 273.050812 67172.859375 299.066467 8978.110352 309.051392 6885.232422 311.084442 5883.64502 327.061188 14840.407227 344.985107 5636.753418 345.072205 792220.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352412 PEPMASS=252.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO7/c1-4(9(16)17)10-5(2-11)7(14)8(15)6(13)3-12/h2,4-8,10,12-15H,3H2,1H3,(H,16,17)/t4?,5-,6+,7+,8+/m0/s1 INCHIAUX=KNEBWKSFYLMSQB-XUQKIGAKSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352412 SCANS=9385 52.431808 1457.104736 53.240211 1698.973999 54.23711 1589.89624 55.036701 1563.692627 75.014702 1637.787476 75.026863 5104.651855 84.044884 8297.694336 85.029083 2984.763184 85.048187 6092.419434 85.235359 1818.042114 86.06044 3581.961182 90.055557 5311.271973 92.551743 10373.453125 97.028542 2714.337891 98.060516 7436.849121 99.044563 2339.293457 101.023643 6716.836914 102.055382 3136.351562 108.263252 2056.36499 110.060341 3553.192139 116.071091 10130.550781 117.054916 3509.281494 122.02713 19641.369141 123.030258 7013.249023 124.075531 2637.492432 125.939163 1926.586914 127.038818 5228.274414 130.049942 7408.921387 131.053452 12126.352539 132.065887 10721.669922 140.07019 2695.798584 143.035355 3607.029053 144.06546 20441.574219 152.070251 7151.479004 156.064758 9237.333008 168.065292 20696.470703 170.081299 22159.230469 188.091629 29375.427734 189.040543 6167.064453 198.076263 6099.019043 216.086426 74114.570312 234.097015 60399.699219 235.045471 7709.44873 252.070908 11597.650391 252.108734 3677.659912 252.166946 9046.016602 252.24321 4113.342285 END IONS BEGIN IONS TITLE=CCMSLIB00016352413 PEPMASS=380.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O8S/c1-6(12(21)22)15-7(13(23)24)2-3-9(17)16-8(5-25)11(20)14-4-10(18)19/h6-8,15,25H,2-5H2,1H3,(H,14,20)(H,16,17)(H,18,19)(H,21,22)(H,23,24) INCHIAUX=SRPOSBMIGVZVBT-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352413 SCANS=9386 50.410622 16950.572266 52.528751 16846.546875 55.01899 20471.089844 58.995892 68844.914062 70.289467 14448.262695 74.28653 18751.787109 76.022186 1307671.875 76.026161 25931.828125 76.040009 22597.167969 79.42617 19111.908203 80.04982 18365.197266 82.065369 28289.955078 84.044937 568151.0 86.990463 35492.667969 92.550217 41972.363281 106.815651 22973.230469 110.060654 103403.671875 112.412376 20513.310547 114.037109 40240.703125 116.016663 554070.5 126.037552 30024.546875 128.061722 35039.640625 128.070602 383368.53125 130.049805 210885.390625 142.031982 1590893.0 144.011276 536904.0625 146.952026 23357.943359 155.080719 24123.923828 156.065262 5736123.0 161.036652 30177.09375 162.021667 2665893.25 170.026764 870193.875 170.041306 48153.390625 172.042419 77763.492188 179.048187 3372825.5 182.693604 21792.146484 183.076462 45454.589844 184.060272 228971.96875 188.037827 108416.414062 188.052292 22064.671875 199.053436 250561.875 202.07077 1082760.375 205.063675 39548.125 208.910934 22391.896484 216.03183 95275.53125 227.04808 179673.015625 229.063492 26384.642578 231.079544 58903.34375 238.345123 21279.832031 245.05864 1393458.5 259.074066 217065.015625 273.05365 183736.765625 277.084686 52377.75 287.069672 31201.554688 291.064026 1009321.3125 304.917755 26779.080078 305.07959 1564601.0 316.094604 31040.740234 334.105408 229351.578125 353.193695 22733.722656 362.09964 56720.066406 380.111603 971874.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352414 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=OCNXUVBYYDSNQG-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352414 SCANS=9387 50.338291 2239.932617 50.94582 2314.10498 56.050251 13395.75293 58.065639 5496.911133 63.763649 2164.5271 70.065773 7608.345703 70.074707 2466.270752 73.011414 27529.708984 75.026993 25896.826172 79.771118 2958.999268 82.065697 7742.514648 84.96022 43624.082031 85.205887 2755.315186 90.03772 30987.669922 90.055328 25487.246094 92.550209 5369.551758 100.039703 11446.132812 102.055153 13010.020508 102.970337 18355.953125 107.049248 7493.899414 116.053032 365382.09375 116.070328 4394.237305 118.03244 3658.555176 120.980881 11548.916016 125.986343 7801.738281 128.070633 83109.765625 134.063126 14187.794922 137.520905 2785.405762 138.991714 4236.259277 143.996719 46926.707031 144.047638 69340.546875 145.031281 7667.611816 145.04895 3177.348145 160.041565 3840.377686 162.006714 10819.530273 162.029663 7929.520508 162.036346 24745.347656 162.039337 13025.817383 162.058105 1797664.25 162.080322 9924.101562 162.086182 13166.379883 174.075958 2993.627441 190.053146 7998.018555 202.506058 3352.797363 208.04715 7755.05127 208.063736 187561.59375 208.132309 4476.986328 229.860001 3039.879639 END IONS BEGIN IONS TITLE=CCMSLIB00016352415 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=OCNXUVBYYDSNQG-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352415 SCANS=9388 55.06065 1664.972412 58.99572 6225.706543 66.158173 1721.408813 68.001892 1523.128662 76.022217 2402.411377 81.620598 1636.453369 85.011238 9806.179688 86.990494 22949.480469 90.055603 17405.271484 92.552597 2324.793701 98.578346 2410.889648 102.037483 37269.585938 103.189659 1977.708252 104.06443 2540.128906 104.070961 35143.855469 105.000771 14528.486328 110.079559 2397.775879 119.016273 16074.783203 119.264076 1722.81189 131.015717 8636.5625 145.031555 8624.735352 146.081146 3764.626953 146.117203 8017.331543 148.042542 136199.0625 150.112259 1906.288208 162.058136 199013.328125 162.072128 5036.45459 169.094467 3237.936035 169.130295 2191.758301 194.358215 2017.488281 208.038651 7026.947754 208.063553 37953.996094 208.134079 9902.624023 208.154251 24685.75 208.180313 8975.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016352416 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=OCNXUVBYYDSNQG-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352416 SCANS=9389 51.200191 1298.463989 58.99585 25508.935547 75.026917 4718.758789 76.022186 2662.784912 85.011208 13871.394531 86.990501 81695.351562 88.039871 2999.866943 90.05072 2783.413818 90.055519 132299.203125 90.061394 1692.178467 92.549606 3460.999023 92.554459 2965.988525 97.076637 2153.19043 102.037537 64608.125 102.044006 3873.600586 102.055496 3195.048096 104.07077 2480.680664 105.001099 3378.408203 109.076271 12368.227539 110.07328 1845.046387 110.07959 10187.19043 111.058067 2255.884277 111.083321 6071.546875 112.112396 3500.331055 119.01635 133966.09375 120.047684 2908.313477 131.015472 2231.621582 134.063049 2077.634033 145.02005 2163.291748 145.031769 51672.527344 148.042572 223620.796875 162.030243 2413.144043 162.040588 9972.954102 162.058167 380616.0 167.115219 2291.645264 169.094498 6263.38623 174.076477 5253.957031 208.043854 13450.352539 208.063522 79582.625 208.080322 2099.9729 208.10556 1883.03894 208.133286 71224.429688 208.180298 21785.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016352417 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=OCNXUVBYYDSNQG-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:3750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352417 SCANS=9390 52.993481 2483.029541 56.050289 8633.920898 58.065861 14191.460938 59.640221 2317.821045 65.458344 2371.480957 70.065971 9415.427734 73.01136 28247.099609 75.023308 3215.625977 75.026993 28714.248047 75.896103 2412.696289 82.06572 6087.501953 84.96022 3670.68335 85.631302 2579.655762 86.990463 7091.208008 90.037712 37471.058594 90.055496 30529.0 92.551453 9224.058594 99.026459 7147.424805 100.039818 9236.563477 102.055397 13180.272461 104.070763 14732.44043 105.000862 10729.601562 107.04969 5894.134766 107.525879 2376.721436 112.054604 2728.354248 116.035583 4295.491211 116.053009 420426.375 116.070267 5875.412598 118.032448 4632.170898 120.151894 2819.388916 121.460663 3189.104492 128.070511 90642.429688 134.063339 18371.775391 143.99649 4094.350098 144.047684 91238.0 145.031509 36953.433594 162.030182 12832.213867 162.036011 18243.990234 162.05809 2176832.75 162.080475 10571.313477 162.086273 16419.597656 190.052521 12277.485352 190.120956 2782.648438 208.063583 235225.75 208.13205 3371.723145 END IONS BEGIN IONS TITLE=CCMSLIB00016352418 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=OCNXUVBYYDSNQG-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352418 SCANS=9391 54.02478 14970.923828 56.050369 21526.380859 62.40089 15176.164062 64.31546 15118.904297 64.682053 17545.744141 70.066002 33949.90625 73.011322 131656.5625 75.026978 134959.5 82.065468 37681.25 84.960213 34911.578125 90.037643 160193.25 90.055328 151304.78125 92.548393 34928.414062 92.554367 51533.691406 100.039543 61598.015625 100.248306 18075.212891 102.055267 72035.960938 112.148361 16668.369141 116.052994 2134507.0 118.03241 26219.9375 128.070557 506512.90625 134.062988 29210.03125 143.996674 38623.828125 144.047607 381597.40625 155.788818 18373.589844 162.022079 25541.53125 162.030167 65477.640625 162.058075 9890511.0 190.052734 53087.203125 208.063492 1106109.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352419 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_pyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-4(6(9)10)8-5(2-3-13)7(11)12/h4-5,8,13H,2-3H2,1H3,(H,9,10)(H,11,12)/t4?,5-/m0/s1 INCHIAUX=OCNXUVBYYDSNQG-AKGZTFGVSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352419 SCANS=9392 52.709381 1409.526611 52.810329 2058.579102 64.791931 1551.801758 66.856079 1548.581543 67.999763 1715.920044 70.065948 1837.230225 70.215813 1729.649902 73.011223 13240.417969 73.150917 1786.125854 75.026947 10595.829102 82.06588 2928.545166 84.960258 29982.636719 90.037857 13721.543945 90.05542 10804.961914 94.225342 1655.765869 99.419037 1925.003662 100.039627 5613.065918 102.055519 6464.437988 102.97039 14982.003906 105.070518 2497.282471 107.049583 5964.416504 116.053017 168439.96875 119.932541 1787.201538 120.98098 13097.28125 125.986473 3902.739502 127.733627 1904.529053 128.070587 43456.96875 134.062927 3669.882568 138.991531 2711.069092 143.996658 35543.777344 144.047592 33774.324219 162.006958 9283.850586 162.030228 5124.162598 162.05809 723621.0 163.056274 3143.908447 167.01265 3150.619629 180.101028 1949.446411 190.053604 4526.304688 208.046829 2427.468018 208.063492 100272.59375 208.093613 2772.083496 208.133179 4372.784668 END IONS BEGIN IONS TITLE=CCMSLIB00016352420 PEPMASS=105.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NN)C(=O)O INCHI=InChI=1S/C3H8N2O2/c1-2(5-4)3(6)7/h2,5H,4H2,1H3,(H,6,7) INCHIAUX=LOVUSASSMLUWRR-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352420 SCANS=9393 57.840309 1232.881592 59.061199 148244.421875 59.0639 2123.953857 81.509651 1284.74646 92.552002 4104.639648 105.065941 4331.810547 105.110443 1501.917358 107.266403 1286.860718 END IONS BEGIN IONS TITLE=CCMSLIB00016352421 PEPMASS=295.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S/c1-5(8(13)14)12-7(10(17)18)4-19-3-2-6(11)9(15)16/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5?,6-,7+/m0/s1 INCHIAUX=USIMAHCOHUWTBZ-BOJSHJERSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352421 SCANS=9394 53.928959 1625.563354 57.300739 1778.876343 57.65926 1987.387573 70.065742 4024.063965 88.016663 4939.833496 88.022102 96223.875 90.055428 4815.016602 92.552879 4293.94873 114.055252 8450.003906 116.070763 14236.463867 128.070816 3146.756592 134.026962 546206.375 136.042419 4749.631348 148.042084 2075.833252 148.827438 2425.511719 160.042191 6202.595215 160.060516 5981.958984 160.540497 1834.125732 168.467468 2161.744385 194.04808 18390.460938 198.877731 2137.723877 206.048721 4804.277344 249.090118 13508.360352 295.095428 74303.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016352422 PEPMASS=295.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S/c1-5(8(13)14)12-7(10(17)18)4-19-3-2-6(11)9(15)16/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5?,6-,7+/m0/s1 INCHIAUX=USIMAHCOHUWTBZ-BOJSHJERSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352422 SCANS=9395 67.80751 2059.929932 73.125008 1964.559204 82.065613 6248.487305 88.022087 19448.955078 88.03978 4575.415527 92.5522 4888.272949 94.984497 2031.505737 108.537582 1903.837891 114.055138 3503.705078 116.053001 7139.587402 128.060913 4931.129395 128.070587 113401.507812 128.077911 1743.424683 128.08049 2749.88623 134.026993 98059.351562 160.028839 4237.520996 160.042511 167435.53125 160.053467 3768.293701 199.101471 2318.893311 206.047913 142687.921875 249.089767 33227.25 263.289398 2402.131348 295.095306 74885.007812 295.146881 2711.568115 295.185822 4499.14209 295.319305 4509.18457 END IONS BEGIN IONS TITLE=CCMSLIB00016352423 PEPMASS=317.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S/c1-5(8(13)14)12-7(10(17)18)4-19-3-2-6(11)9(15)16/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5?,6-,7+/m0/s1 INCHIAUX=USIMAHCOHUWTBZ-BOJSHJERSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352423 SCANS=9396 56.156399 1778.752441 59.535938 1877.735474 63.46196 1713.142212 71.330833 1814.220703 92.551163 3145.960449 125.572372 1977.648804 153.868332 1905.718384 156.008545 16195.838867 169.628021 2566.455322 193.975021 2309.487061 200.035294 3325.277344 228.029999 28087.464844 245.056732 5118.655762 272.055511 5986.87793 273.822876 2426.0 317.049042 1682.471802 317.077423 65585.289062 331.775635 2511.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016352424 PEPMASS=295.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S/c1-5(8(13)14)12-7(10(17)18)2-3-19-4-6(11)9(15)16/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1 INCHIAUX=KBAFACHVSWIMNY-FWPZAIACSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352424 SCANS=9397 53.928959 1625.563354 57.300739 1778.876343 57.65926 1987.387573 70.065742 4024.063965 88.016663 4939.833496 88.022102 96223.875 90.055428 4815.016602 92.552879 4293.94873 114.055252 8450.003906 116.070763 14236.463867 128.070816 3146.756592 134.026962 546206.375 136.042419 4749.631348 148.042084 2075.833252 148.827438 2425.511719 160.042191 6202.595215 160.060516 5981.958984 160.540497 1834.125732 168.467468 2161.744385 194.04808 18390.460938 198.877731 2137.723877 206.048721 4804.277344 249.090118 13508.360352 295.095428 74303.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016352425 PEPMASS=295.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S/c1-5(8(13)14)12-7(10(17)18)2-3-19-4-6(11)9(15)16/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1 INCHIAUX=KBAFACHVSWIMNY-FWPZAIACSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352425 SCANS=9398 67.80751 2059.929932 73.125008 1964.559204 82.065613 6248.487305 88.022087 19448.955078 88.03978 4575.415527 92.5522 4888.272949 94.984497 2031.505737 108.537582 1903.837891 114.055138 3503.705078 116.053001 7139.587402 128.060913 4931.129395 128.070587 113401.507812 128.077911 1743.424683 128.08049 2749.88623 134.026993 98059.351562 160.028839 4237.520996 160.042511 167435.53125 160.053467 3768.293701 199.101471 2318.893311 206.047913 142687.921875 249.089767 33227.25 263.289398 2402.131348 295.095306 74885.007812 295.146881 2711.568115 295.185822 4499.14209 295.319305 4509.18457 END IONS BEGIN IONS TITLE=CCMSLIB00016352426 PEPMASS=317.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_pyruvate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6S/c1-5(8(13)14)12-7(10(17)18)2-3-19-4-6(11)9(15)16/h5-7,12H,2-4,11H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t5?,6-,7+/m1/s1 INCHIAUX=KBAFACHVSWIMNY-FWPZAIACSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352426 SCANS=9399 56.156399 1778.752441 59.535938 1877.735474 63.46196 1713.142212 71.330833 1814.220703 92.551163 3145.960449 125.572372 1977.648804 153.868332 1905.718384 156.008545 16195.838867 169.628021 2566.455322 193.975021 2309.487061 200.035294 3325.277344 228.029999 28087.464844 245.056732 5118.655762 272.055511 5986.87793 273.822876 2426.0 317.049042 1682.471802 317.077423 65585.289062 331.775635 2511.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016352427 PEPMASS=198.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H15N3O2/c1-7(9(13)14)12(2)4-3-8-5-10-6-11-8/h5-7H,3-4H2,1-2H3,(H,10,11)(H,13,14) INCHIAUX=UJABXRLZIYRIRV-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352427 SCANS=9400 52.23959 135824.40625 60.837429 185973.296875 68.050194 404315.84375 92.550743 1000804.0 97.076477 7473167.5 97.081947 146546.453125 102.055298 1029720.5 102.15609 185588.296875 108.587761 168293.265625 109.076309 32187506.0 126.102737 1743051.625 152.118103 81952008.0 152.14325 647255.625 180.113235 463133.875 198.123566 51207224.0 198.16098 338821.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016352428 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15N3O4/c1-6(9(14)15)12-8(10(16)17)3-7-4-11-5-13(7)2/h4-6,8,12H,3H2,1-2H3,(H,14,15)(H,16,17)/t6?,8-/m0/s1 INCHIAUX=JLSOGNBUXOOTJE-XDKWHASVSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352428 SCANS=9401 51.322559 67139.132812 52.610371 68279.890625 54.223019 77157.914062 58.16264 74160.140625 63.214401 69321.25 80.268333 76909.429688 92.553581 105949.484375 95.060768 110201.890625 96.062302 181941.6875 96.068626 6083882.5 97.070152 138941.953125 97.076424 2239080.5 101.317673 79047.382812 102.055191 113199.351562 109.076263 2872169.5 110.071457 1253452.125 118.450432 98592.320312 124.086967 12547321.0 125.071022 893433.3125 125.080841 158324.453125 125.094803 8822366.0 126.102577 2802649.25 126.111763 181786.921875 135.550995 77530.507812 141.066071 159142.515625 146.044861 199535.546875 152.117966 407262.84375 153.065735 1354339.375 155.080933 103533.859375 165.518387 86223.625 165.981339 95710.570312 169.084717 581198.9375 170.092255 648290.0 171.89505 82448.1875 180.112717 397955.71875 181.096771 151419.078125 185.77301 89315.117188 196.108063 111788.515625 198.123535 1381694.375 224.102051 101277.265625 242.113083 31118452.0 242.163696 212050.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352429 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-5(6(8)9)7-3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9) INCHIAUX=IFTCBHARXCYNIZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352429 SCANS=9402 52.45052 3175.711426 54.05452 3066.290771 60.003479 3449.023926 64.952538 3072.275879 75.018311 5429.868652 75.026993 1271864.5 75.035713 7390.939941 92.549751 4048.196289 92.554367 4332.561523 104.070572 3789.877441 118.068848 17291.878906 119.185013 3818.877686 164.073914 24732.087891 171.667038 4306.716309 END IONS BEGIN IONS TITLE=CCMSLIB00016352430 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-5(6(8)9)7-3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9) INCHIAUX=IFTCBHARXCYNIZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352430 SCANS=9403 58.06601 12092.008789 61.011532 11757.969727 63.537369 1684.470215 75.027 716625.25 91.479172 1987.362305 92.551826 8186.630859 101.467293 2022.46106 104.07093 35402.59375 118.068832 19875.095703 126.103241 3683.190186 134.633209 2160.097168 147.041168 6527.647949 150.994263 2185.691162 164.05896 3167.502197 164.07373 32293.541016 164.109024 3936.428955 164.143387 6192.309082 END IONS BEGIN IONS TITLE=CCMSLIB00016352431 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-5(6(8)9)7-3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9) INCHIAUX=IFTCBHARXCYNIZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352431 SCANS=9404 57.150822 3121.729492 60.003399 4875.041992 75.015762 5171.675781 75.027008 2792033.25 75.035843 17788.269531 75.282509 4333.842773 79.501007 3890.201172 81.584969 3835.073486 92.552353 19701.037109 94.800491 3782.940674 101.773811 4117.323242 104.07119 7918.777832 164.073685 35819.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016352432 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_pyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)C(=O)O INCHI=InChI=1S/C6H13NO2S/c1-5(6(8)9)7-3-4-10-2/h5,7H,3-4H2,1-2H3,(H,8,9) INCHIAUX=IFTCBHARXCYNIZ-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352432 SCANS=9405 54.282829 1354.544067 55.682812 1338.218506 58.06588 6375.277832 61.011501 13100.201172 75.026978 416069.5625 92.550194 5449.315918 100.112411 2905.825684 104.05304 2161.510498 104.070923 37983.710938 105.070374 2660.372803 109.075859 2485.888184 118.068672 23718.068359 120.087677 1686.579102 123.10865 1909.637573 126.102524 12032.980469 134.096268 4122.751953 135.107742 4230.402832 137.123108 8535.598633 147.041611 12542.230469 149.084915 2872.973389 164.0569 3762.660645 164.073807 31378.03125 164.10817 5604.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352433 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(9(13)14)10-5-3-4-6-11-8(2)12/h7,10H,3-6H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=QYQGZSMZJLWGLU-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352433 SCANS=9406 53.792858 194182.703125 55.055328 226821.328125 57.648911 167618.375 60.045269 231350.359375 72.045036 2967387.75 72.081497 3455343.5 81.885223 233155.015625 90.702721 240547.75 92.54763 289896.03125 92.553886 968884.75 98.09687 5146078.5 114.09156 53496872.0 131.731201 222826.859375 144.101746 3927503.75 148.508301 257474.890625 157.133408 72227080.0 159.183014 206578.765625 203.138824 43706764.0 212.276123 250450.25 224.603592 229170.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352434 PEPMASS=203.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(9(13)14)10-5-3-4-6-11-8(2)12/h7,10H,3-6H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=QYQGZSMZJLWGLU-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352434 SCANS=9407 52.457748 5925.431152 54.018719 4243.349121 57.04586 4978.414062 58.065971 14416.338867 66.05204 4831.12207 67.144577 4800.402832 70.065842 244753.390625 71.061028 67326.859375 72.081444 35361.644531 72.230629 4423.738281 88.081871 9035.833984 88.087471 399806.5 88.091682 5946.273926 88.093086 11491.422852 92.551826 8551.735352 98.096474 7235.464844 112.086906 26936.261719 114.091454 112905.117188 114.099739 8309.03125 114.102959 10500.197266 115.086807 37951.527344 116.070793 673215.4375 116.199883 6348.751465 118.075783 6426.520508 133.097137 32751.021484 135.002838 8882.746094 140.117645 7043.005859 144.10173 10803.543945 150.470779 6784.961426 157.13353 142153.625 158.080734 11758.348633 158.092285 207493.375 158.11853 16000.025391 158.128616 590462.125 185.140411 9808.091797 186.123535 8338.068359 203.150269 2950246.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352435 PEPMASS=225.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(9(13)14)10-5-3-4-6-11-8(2)12/h7,10H,3-6H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=QYQGZSMZJLWGLU-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352435 SCANS=9408 68.118591 146753.234375 92.549118 281294.09375 92.554176 349064.09375 96.196404 157474.234375 110.183319 180590.6875 152.978256 148308.921875 153.099655 41458004.0 153.125565 227575.421875 158.202621 145143.875 179.114731 1275089.5 207.110107 1715244.125 211.453552 163095.71875 225.12056 52091876.0 225.165802 252177.078125 225.285507 192782.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016352436 PEPMASS=148.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_pyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCO)C(=O)O INCHI=InChI=1S/C6H13NO3/c1-5(6(9)10)7-3-2-4-8/h5,7-8H,2-4H2,1H3,(H,9,10) INCHIAUX=PEULYUUFMXLZSO-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352436 SCANS=9409 52.902229 107628.84375 53.55962 119033.742188 56.050362 589073.5625 58.063042 314356.46875 58.06596 7401105.0 58.756119 128669.078125 69.701241 132332.5625 74.060699 278798.9375 84.081329 5420068.0 84.085426 87895.460938 88.039749 627522.0 89.053787 136296.203125 92.548607 135860.328125 92.55349 295101.75 94.712807 144068.40625 101.495293 143943.390625 102.055382 1759414.75 102.07769 541487.0 102.091667 78219120.0 102.105713 620804.0625 107.904617 137119.75 118.015137 142671.015625 130.086197 3482318.75 148.034363 401980.5 148.096603 40634704.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352437 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=RDVJKDVYCKDFLF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352437 SCANS=9410 55.05505 160223.15625 57.068439 72498.632812 57.070671 719539.3125 59.061199 8063174.5 59.06403 202997.71875 59.3144 77966.859375 70.065933 84617.0 72.081429 757646.125 74.986992 77221.71875 82.751938 77961.328125 87.092079 246998.59375 88.099854 394237.96875 89.107811 209307.859375 92.551483 172402.1875 94.734932 80237.726562 100.221313 89083.203125 105.066162 9808915.0 105.072006 102683.78125 115.123131 10407406.0 130.594696 87812.734375 132.143631 91037.859375 144.040787 858233.125 151.860641 105027.804688 161.066422 248158.625 161.128235 8814827.0 161.147324 490387.28125 162.188492 90496.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016352438 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=RDVJKDVYCKDFLF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352438 SCANS=9411 51.276619 91065.203125 55.055019 109395.195312 57.070721 1541802.25 57.716091 120571.921875 59.061199 17629818.0 59.08905 114650.90625 64.538399 103601.828125 65.912216 100255.765625 72.081482 1827267.25 80.007683 120123.140625 87.092201 402217.96875 88.100014 705318.5 89.107826 446392.65625 92.551826 272879.3125 104.817467 110893.914062 105.066139 20300668.0 115.123154 22727370.0 128.17186 118002.75 144.040237 208630.0 155.366241 133748.90625 161.128235 19916290.0 161.177597 140314.109375 171.542603 122117.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016352439 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=RDVJKDVYCKDFLF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352439 SCANS=9412 53.451229 27621.476562 58.950001 26559.873047 72.081497 10667723.0 73.172569 29823.099609 92.553123 65180.988281 98.091591 71023.570312 98.096832 3413805.75 119.211868 32022.931641 130.721771 36803.941406 144.078506 56490.609375 144.101791 8823412.0 161.114975 63678.835938 161.128281 1012909.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352440 PEPMASS=183.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_pyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-6(7(10)11)9-5-3-2-4-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=RDVJKDVYCKDFLF-UHFFFAOYSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:1692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352440 SCANS=9413 65.390541 18811.107422 71.904533 24716.082031 72.081543 243093.15625 76.037369 21866.685547 88.377998 22972.884766 89.899696 23201.832031 92.554291 61370.949219 111.089142 34683.285156 112.025574 32725.117188 112.029099 33832.207031 112.037163 1614524.875 113.964058 38251.085938 121.939857 31377.728516 166.083618 580160.0625 183.110153 2288669.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352441 PEPMASS=234.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_pyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO4S/c1-3-4-15-5-7(9(13)14)10-6(2)8(11)12/h3,6-7,10H,1,4-5H2,2H3,(H,11,12)(H,13,14)/t6?,7-/m0/s1 INCHIAUX=LGKBWHVGDWJCOD-MLWJPKLSSA-N PUBMED=pyruvate_Amine_batch5_P5_E6.mzML:scan:2691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352441 SCANS=9414 51.18129 9792.736328 58.430248 12273.27832 58.995831 20494.589844 64.640427 9965.350586 73.011337 2180832.0 77.602386 10828.259766 86.99054 18833.609375 99.026756 31069.828125 100.021812 105751.351562 114.055473 14209.522461 132.067825 12334.652344 142.086594 13593.22168 145.008057 34805.054688 145.031601 4970810.0 145.055542 38773.589844 145.105118 30611.832031 146.026825 197063.78125 156.065262 16577.917969 160.061005 22029.980469 188.074341 153717.15625 188.090454 24203.099609 192.031769 38381.125 206.039749 12713.674805 234.078522 160811.5625 236.659866 12772.772461 253.461365 13208.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016352442 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNNC(C)=O)ccc1O INCHI=InChI=1S/C12H16N2O3/c1-9(15)14-13-7-3-4-10-5-6-11(16)12(8-10)17-2/h3-6,8,13,16H,7H2,1-2H3,(H,14,15)/b4-3+ INCHIAUX=XGILCAVHIXTSFC-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352442 SCANS=9415 61.80352 1473.994995 69.045464 301538.0 71.061073 72986.039062 87.044838 9342.551758 87.055817 1222922.375 87.064308 5877.44043 87.066856 7309.39502 92.547829 2744.690918 92.553101 6493.663574 103.054489 7295.588867 113.071114 15386.729492 116.106888 12734.964844 118.065376 2725.306396 122.071037 8038.118652 124.087372 2301.123047 131.038986 4308.742676 131.049103 135536.421875 131.059616 2938.154297 132.05246 7678.574219 137.059097 3227.385986 146.060059 5426.192383 151.07489 6468.172363 153.113449 3793.071533 163.062439 3062.700195 163.075134 48800.402344 164.077744 2102.20752 174.834732 1982.142334 178.086014 7185.744629 192.101685 3131.739014 218.284531 2101.51001 237.121643 40857.195312 237.168427 23635.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016352443 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNNC(C)=O)ccc1O INCHI=InChI=1S/C12H16N2O3/c1-9(15)14-13-7-3-4-10-5-6-11(16)12(8-10)17-2/h3-6,8,13,16H,7H2,1-2H3,(H,14,15)/b4-3+ INCHIAUX=XGILCAVHIXTSFC-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352443 SCANS=9416 57.58757 1622.318481 69.045433 125703.34375 69.048393 1220.117065 71.061058 50363.695312 73.498283 1756.728271 82.370949 1834.023193 87.055801 454251.3125 92.551018 13623.592773 97.401031 2163.293213 103.054588 4801.146484 110.033348 2148.636963 113.071167 9470.330078 116.107094 4766.981934 118.064987 2346.087891 122.071419 4049.980225 124.087044 6696.055664 128.106506 2154.084229 131.048996 45668.714844 131.058212 3436.69165 132.052216 3579.709473 137.059326 3448.695068 138.537262 1878.418091 146.060059 4246.311523 151.0755 3312.413086 153.114456 2013.987671 153.761078 1941.00647 163.075302 15695.290039 178.087494 2269.413086 237.123642 16384.441406 237.170029 24279.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016352444 PEPMASS=298.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2ncnc3nc[nH]c23)ccc1O INCHI=InChI=1S/C15H15N5O2/c1-22-12-7-10(4-5-11(12)21)3-2-6-16-14-13-15(18-8-17-13)20-9-19-14/h2-5,7-9,21H,6H2,1H3,(H2,16,17,18,19,20)/b3-2+ INCHIAUX=YVXWHHGCSFCGRQ-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352444 SCANS=9417 77.039528 5056.040039 85.972572 2329.005615 90.171173 2269.055176 92.551613 13052.994141 103.054512 82419.640625 103.746773 2326.091553 111.091133 2312.19043 113.107193 2531.686523 116.070427 3052.353271 116.10672 5107.601562 121.050873 7080.572754 122.071617 4365.228516 123.066948 3447.582764 124.086739 5156.552734 129.102234 15656.907227 131.028702 10296.166992 131.049118 1384127.0 131.081116 21172.511719 132.084717 7752.101074 132.138855 4489.521484 132.413589 2457.355957 136.040009 11383.984375 136.04425 7254.95166 136.061661 1533328.625 137.046478 3805.678955 137.05954 15689.896484 138.077576 20379.253906 148.061569 31986.130859 149.059784 2943.126953 161.059647 28549.820312 163.075119 538516.125 171.562439 2856.557373 178.08609 75514.25 206.017136 2707.243896 269.102844 8045.425293 298.071533 6509.051758 298.128967 237859.0 298.198059 3964.121582 298.347809 5964.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016352445 PEPMASS=298.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2ncnc3nc[nH]c23)ccc1O INCHI=InChI=1S/C15H15N5O2/c1-22-12-7-10(4-5-11(12)21)3-2-6-16-14-13-15(18-8-17-13)20-9-19-14/h2-5,7-9,21H,6H2,1H3,(H2,16,17,18,19,20)/b3-2+ INCHIAUX=YVXWHHGCSFCGRQ-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:1712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352445 SCANS=9418 50.250999 1578.994019 57.031311 1910.979248 57.034039 2002.997803 59.80164 1944.544312 70.519836 2340.921875 85.028847 2632.061768 90.976891 2700.604004 92.549606 6136.606934 92.554916 4371.661133 92.95639 2365.316162 97.028702 7295.130859 119.686729 2606.70752 136.061737 3231.65625 149.062805 201170.9375 163.074524 2879.976074 165.093018 14314.256836 166.060349 6118.449707 166.089294 863750.9375 166.104248 3037.629639 167.073334 10414.231445 184.099899 7016.173828 191.073135 21837.509766 203.072525 4281.320801 208.09938 11406.616211 215.073639 4186.367188 217.088394 2785.021973 220.097809 4492.953613 222.113846 6586.611328 228.860855 2546.745361 232.100754 3483.227051 233.08252 4836.652832 250.109421 5375.773926 262.110321 3098.094238 263.094299 32319.597656 280.12146 21346.365234 281.105194 5622.273926 298.105469 20626.607422 298.131287 586697.1875 298.202454 3290.085693 298.214539 2754.491455 298.261383 2947.253662 298.346802 2836.331543 END IONS BEGIN IONS TITLE=CCMSLIB00016352446 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C16H17NO3/c1-20-16-11-12(4-9-15(16)19)3-2-10-17-13-5-7-14(18)8-6-13/h2-9,11,17-19H,10H2,1H3/b3-2+ INCHIAUX=GBXXSNCAGCOYTH-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352446 SCANS=9419 51.024158 9416.353516 65.039711 6671.847656 71.259888 5657.409668 77.039581 22074.009766 91.054787 28085.042969 94.065643 70292.492188 95.043488 13255.508789 95.049583 335816.03125 103.054512 362098.3125 105.044899 9129.948242 120.044678 12663.654297 122.036217 23961.316406 122.041618 62370.730469 122.045799 52236.066406 122.060112 10391618.0 122.074791 60695.074219 122.078499 77778.859375 122.08374 27445.373047 122.094147 11339.114258 123.074928 14098.932617 124.076263 16922.033203 124.086937 56254.714844 125.082787 7484.920898 125.090538 72126.492188 131.049072 2460911.25 131.069489 23085.472656 132.052612 40258.59375 135.116333 13481.768555 136.075684 30832.791016 137.049362 11922.960938 137.05954 192327.453125 138.090271 16148.682617 146.060471 8485.884766 148.064499 12232.795898 148.075577 185486.78125 149.059296 30179.474609 149.070648 19478.855469 150.063278 39199.363281 150.09137 22440.884766 151.064987 29927.121094 151.075699 15386.40625 162.074814 10061.452148 163.075119 567615.375 163.0867 5565.791992 163.095184 9828.751953 164.07962 8629.385742 184.074615 15320.764648 203.191345 7624.246582 212.069275 17032.46875 212.106781 38419.304688 240.101669 60924.351562 241.107788 21379.888672 244.095062 31380.417969 256.092896 21370.361328 257.104645 56660.992188 272.125824 542876.4375 272.199005 19691.310547 272.257904 10921.491211 END IONS BEGIN IONS TITLE=CCMSLIB00016352447 PEPMASS=272.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C16H17NO3/c1-20-16-11-12(4-9-15(16)19)3-2-10-17-13-5-7-14(18)8-6-13/h2-9,11,17-19H,10H2,1H3/b3-2+ INCHIAUX=GBXXSNCAGCOYTH-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:1888 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352447 SCANS=9420 59.109951 1897.262085 66.231956 1704.338623 81.045502 4241.8125 85.0653 3989.958252 88.076233 3234.321045 89.771896 2129.582031 92.551903 9867.275391 98.096352 2097.000488 101.042458 4771.992676 103.054764 5645.296387 107.085907 2963.948486 110.071259 2986.133545 116.107224 31682.0 117.103767 2016.182007 117.110619 21619.386719 121.052727 2394.748291 121.064423 5128.90918 122.060127 37466.566406 122.071281 47617.566406 123.067253 10738.923828 123.074707 36504.417969 124.087227 26595.535156 125.090637 24720.244141 130.20166 2037.481079 131.048981 23853.060547 134.060028 3131.405273 135.068161 2884.511963 135.116699 31150.277344 136.075638 20419.832031 137.059692 33783.207031 138.077744 3373.779053 138.091217 17215.142578 140.092834 7561.756348 146.059525 2235.343994 147.067261 2233.745605 148.075714 22771.181641 150.091629 50901.59375 151.075287 7301.445801 151.098526 20250.923828 153.113022 8517.683594 154.116531 5017.729492 156.058701 8223.374023 157.062057 6654.822266 162.091873 5462.250977 163.075821 5677.088379 179.094391 4036.47583 180.102554 5049.851562 194.094696 2028.521362 196.331009 2604.991943 197.104492 13737.766602 198.113541 2706.038574 210.112518 5201.143555 212.107178 2332.341064 220.794159 2234.994141 224.093002 1841.440186 236.127701 5703.56543 237.18512 5198.685059 240.077133 6494.770996 240.101685 8371.910156 241.119324 28465.644531 244.098297 2570.9646 248.838974 2310.430908 254.138107 4201.390625 255.135025 11534.881836 255.229706 2489.312012 256.096771 2420.845703 257.104218 19155.757812 272.127472 212012.609375 272.158417 127818.921875 272.200684 90678.398438 272.296997 2376.068848 END IONS BEGIN IONS TITLE=CCMSLIB00016352448 PEPMASS=528.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)ccc1O INCHI=InChI=1S/C26H29N3O7S/c1-26(2)21(25(34)35)29-23(33)20(24(29)37-26)28-22(32)19(15-7-9-16(30)10-8-15)27-12-4-5-14-6-11-17(31)18(13-14)36-3/h4-11,13,19-21,24,27,30-31H,12H2,1-3H3,(H,28,32)(H,34,35)/b5-4+/t19?,20-,21+,24-/m1/s1 INCHIAUX=XYXOSTSLIPQQSC-DQAMNGOCSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352448 SCANS=9421 50.016251 9788.415039 50.751652 6801.203613 51.02198 9912.475586 51.02412 28107.400391 51.1632 7386.859863 52.009899 9447.501953 60.885799 6384.794434 63.02396 10644.435547 70.062027 10526.34668 70.065857 254163.890625 71.049767 12775.881836 76.031647 12827.922852 77.039574 68564.710938 85.540947 7317.455078 86.006432 40024.210938 92.551331 16664.214844 95.049438 28454.318359 96.044891 65575.179688 98.060593 12865.342773 99.044632 18666.128906 102.046669 34926.484375 103.04895 25056.220703 103.054527 1348346.125 106.065323 29541.917969 107.049431 33678.3125 110.060692 15309.705078 113.034477 14630.887695 113.984253 39833.234375 114.001038 6014006.0 114.013847 30208.716797 114.017593 40284.894531 114.037376 90572.679688 114.05481 49932.613281 116.070877 54748.363281 119.04911 20227.628906 122.06012 88914.546875 126.037033 10650.206055 128.051849 12437.037109 128.070969 32561.033203 131.004715 25747.621094 131.016602 33069.902344 131.022949 53794.546875 131.028503 179295.109375 131.032883 104899.703125 131.049118 23266562.0 131.065506 148238.6875 131.069458 168447.65625 131.07576 52215.007812 131.087845 39039.59375 133.028595 33929.148438 134.037079 29199.603516 134.051895 8532.410156 134.059845 669102.375 135.043411 15991.951172 137.005356 182179.25 137.059402 83655.96875 137.070816 57266.535156 139.02124 54749.140625 139.086243 37988.289062 142.031815 13057.09668 142.049438 62231.597656 146.059662 19765.814453 147.04451 13684.329102 148.05365 9274.293945 148.0755 27450.744141 149.060852 11360.451172 151.075668 9877.454102 155.081177 9255.6875 160.042496 1191991.625 162.054916 155808.59375 163.021652 45610.644531 163.039337 16625.228516 163.046265 68908.460938 163.07515 9371255.0 163.097488 38534.234375 163.103668 50627.421875 163.128265 12910.323242 165.037003 30821.511719 165.054703 5692.996582 165.065567 347999.21875 166.031235 10658.999023 167.081573 58474.097656 168.064911 12591.69043 169.04306 15888.139648 174.055023 42656.667969 174.090149 10074.71875 175.075119 24891.960938 178.03212 123688.429688 180.047516 553424.125 181.043488 9427.800781 183.05925 19880.21875 183.076462 57181.492188 185.092255 40188.257812 187.053085 24472.642578 189.066849 16433.867188 190.036636 14170.499023 190.049683 520780.125 190.067184 18266.365234 191.015533 28141.439453 193.060547 250668.03125 194.026596 25222.763672 197.037857 16313.136719 201.065689 11273.722656 206.026886 103967.429688 207.034531 14628.634766 208.042404 3209829.75 209.037598 36416.691406 210.021667 12152.041992 211.05365 49811.875 211.070984 851855.3125 213.065277 14697.0625 215.047867 98667.617188 216.101212 121358.234375 220.09671 24528.333984 222.046127 31951.955078 227.047424 43285.730469 228.032379 16796.564453 234.003143 6097.911621 234.021561 542191.625 243.112061 11298.759766 247.089859 11829.137695 249.104538 12922.994141 252.032425 30608.439453 255.042938 116472.640625 259.070435 23675.972656 260.073883 18311.291016 275.083954 153882.1875 277.099945 151184.609375 277.127411 14757.500977 280.062408 12790.696289 293.094452 10530.435547 303.077942 88738.140625 305.09494 231666.984375 305.129883 10303.713867 307.109741 11351.198242 321.089874 340399.78125 325.140045 11083.380859 331.074585 56907.277344 349.084625 2833549.75 366.110992 156579.625 366.149628 13924.65918 END IONS BEGIN IONS TITLE=CCMSLIB00016352449 PEPMASS=510.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1O INCHI=InChI=1S/C20H24N5O9P/c1-32-13-7-11(4-5-12(13)26)3-2-6-21-18-15-19(23-9-22-18)25(10-24-15)20-17(28)16(27)14(34-20)8-33-35(29,30)31/h2-5,7,9-10,14,16-17,20,26-28H,6,8H2,1H3,(H,21,22,23)(H2,29,30,31)/b3-2+/t14-,16-,17-,20-/m1/s1 INCHIAUX=UCQJMDQOBXWPHW-ZAEKQBLXSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352449 SCANS=9422 57.378731 2314.623047 58.71748 2402.260254 62.598862 2810.498779 63.714741 2423.487061 65.005173 2343.29248 69.216972 2396.681396 90.977013 3514.906006 92.552902 4164.398438 97.028763 4088.000488 98.883713 2982.62085 103.054314 7839.236816 115.673508 2886.056885 131.038986 4612.899414 131.049103 151134.484375 131.056396 1787.80481 136.039719 3472.628174 136.061661 261205.546875 136.069626 4251.276367 148.050751 5060.950195 148.061661 75628.929688 163.075195 87300.460938 166.049423 4635.234375 238.84166 2624.836182 244.096008 3812.853271 298.129272 157363.328125 348.07016 48501.417969 354.905334 2713.075439 430.166595 3228.425049 433.388977 3267.510986 436.20224 3265.075684 437.363312 2898.828125 510.128113 23014.066406 510.204071 18674.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016352450 PEPMASS=532.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1O INCHI=InChI=1S/C20H24N5O9P/c1-32-13-7-11(4-5-12(13)26)3-2-6-21-18-15-19(23-9-22-18)25(10-24-15)20-17(28)16(27)14(34-20)8-33-35(29,30)31/h2-5,7,9-10,14,16-17,20,26-28H,6,8H2,1H3,(H,21,22,23)(H2,29,30,31)/b3-2+/t14-,16-,17-,20-/m1/s1 INCHIAUX=UCQJMDQOBXWPHW-ZAEKQBLXSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:1995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352450 SCANS=9423 51.46484 2333.257812 51.869671 2776.748779 59.12413 3067.790771 62.691811 2478.005859 72.430191 2508.094727 83.165993 2580.331055 90.434776 2567.549805 92.553581 8743.452148 93.357941 3076.568359 97.02874 4051.748047 106.065666 3037.392334 119.010399 43199.789062 120.966057 56720.597656 131.04924 37572.949219 136.061539 13948.851562 142.928329 3209.00708 146.580719 3307.809814 154.092331 2970.362061 158.043381 34734.78125 163.07515 18091.65625 167.259003 2925.015625 170.043762 27279.978516 176.31218 2929.931396 181.859894 2714.497559 185.057281 10394.160156 234.997314 41115.070312 250.093155 42422.667969 270.148102 3845.398193 298.129822 7888.755859 320.031891 3604.614258 320.111115 215910.328125 328.063446 4298.423828 334.856384 3248.854492 370.05188 57158.414062 370.126678 3308.263184 412.16098 11151.618164 452.147156 3473.532959 488.215637 4311.782227 532.119568 49010.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016352451 PEPMASS=512.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)ccc1O INCHI=InChI=1S/C26H29N3O6S/c1-26(2)21(25(33)34)29-23(32)20(24(29)36-26)28-22(31)19(16-9-5-4-6-10-16)27-13-7-8-15-11-12-17(30)18(14-15)35-3/h4-12,14,19-21,24,27,30H,13H2,1-3H3,(H,28,31)(H,33,34)/b8-7+/t19-,20-,21+,24-/m1/s1 INCHIAUX=RZTSAJOGZSMFMQ-XELSMLSISA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:1027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352451 SCANS=9424 51.023911 34482.183594 51.172489 18577.566406 56.536018 18220.726562 57.12851 20593.546875 70.065697 55089.222656 77.035347 18770.759766 77.039528 76049.890625 79.054787 27800.359375 91.054779 29884.351562 92.240334 22354.980469 92.548424 53287.164062 92.554451 52235.277344 96.044762 30546.259766 103.054558 1248814.375 104.191071 22068.960938 106.065399 3296248.0 108.371819 25006.189453 114.001022 228939.1875 114.037453 87480.890625 118.06488 53707.304688 130.771484 20594.433594 131.011276 27572.828125 131.022781 49926.222656 131.028488 168818.34375 131.032578 91412.617188 131.049088 22347376.0 131.065262 152645.8125 131.069473 163108.96875 131.080994 36859.207031 146.059891 70356.226562 160.04245 1606149.25 163.075073 10000276.0 163.102921 53513.335938 164.052643 270769.84375 165.065521 78278.09375 167.747726 21184.568359 174.054733 1439192.375 190.03212 29386.951172 191.081802 148537.203125 192.029755 47435.957031 192.047638 1444605.875 193.060608 59602.59375 211.070679 179740.859375 215.048065 37941.542969 216.082993 24259.175781 218.02623 45791.773438 230.274567 21178.914062 236.035645 26791.425781 259.088959 24279.542969 261.106537 31520.085938 289.096924 38318.0625 305.093353 86496.601562 333.089539 179575.59375 350.116211 2178376.75 350.151978 29329.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016352452 PEPMASS=512.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)ccc1O INCHI=InChI=1S/C26H29N3O6S/c1-26(2)21(25(33)34)29-23(32)20(24(29)36-26)28-22(31)19(16-9-5-4-6-10-16)27-13-7-8-15-11-12-17(30)18(14-15)35-3/h4-12,14,19-21,24,27,30H,13H2,1-3H3,(H,28,31)(H,33,34)/b8-7+/t19-,20-,21+,24-/m1/s1 INCHIAUX=RZTSAJOGZSMFMQ-XELSMLSISA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352452 SCANS=9425 51.023911 42426.894531 53.22543 32831.828125 63.023869 50843.195312 63.071152 30165.757812 64.285789 33940.296875 70.065643 187003.78125 74.196854 35206.703125 77.039467 83375.382812 79.054863 71450.25 91.054787 59762.480469 92.548508 45387.800781 92.553574 93611.453125 95.049393 36619.214844 96.044937 43042.324219 98.18721 39616.363281 102.046356 47146.367188 103.054497 2528741.25 105.459084 38080.898438 106.065407 6598053.5 114.001137 428162.9375 114.037331 169497.046875 118.065208 136678.234375 131.006271 52538.976562 131.01738 67294.554688 131.028519 312650.75 131.0327 208514.09375 131.049103 44706536.0 131.06543 295798.375 131.069412 331127.96875 131.075256 127471.039062 131.081055 54239.75 131.086777 55701.433594 142.049545 38630.894531 146.060028 125977.890625 160.042496 3020246.0 163.075104 19265216.0 163.103058 110157.171875 164.052673 531605.5625 165.065399 179011.546875 174.054794 2734512.5 174.070847 38487.679688 187.053497 67249.132812 188.061676 55040.472656 191.081085 253558.671875 192.047546 2908714.75 193.060471 94767.367188 200.107193 74856.992188 211.071243 311159.46875 215.048691 67015.171875 218.026337 144492.546875 218.839264 47809.828125 219.815353 36168.398438 259.089661 114954.992188 261.104858 56094.390625 271.442505 47000.769531 289.097931 46425.214844 305.094055 150937.0 333.089691 359483.25 350.116211 3507403.25 350.152374 48700.886719 411.931488 40831.191406 526.4505 50745.792969 END IONS BEGIN IONS TITLE=CCMSLIB00016352453 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC/C=C/c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C17H19NO3/c1-20-15-8-6-14(7-9-15)18-11-3-4-13-5-10-16(19)17(12-13)21-2/h3-10,12,18-19H,11H2,1-2H3/b4-3+ INCHIAUX=FNLZYQLLMZJXFX-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352453 SCANS=9426 57.25824 6486.33252 58.589199 7096.238281 62.200291 6735.893066 77.03936 14141.071289 93.057777 24481.712891 95.049568 11134.804688 103.054527 409024.1875 107.049438 29768.259766 107.723602 8625.548828 108.045288 8731.730469 108.057213 69865.84375 109.064934 27480.654297 114.329697 9211.587891 121.052238 79377.984375 122.05999 30429.837891 123.068077 91738.257812 124.070824 49689.113281 131.049103 2580615.75 131.069626 22576.582031 132.052429 102642.117188 135.080719 13080.561523 136.053711 52909.734375 136.058838 34952.957031 136.075562 8342662.5 136.097183 55691.738281 136.116577 14053.080078 137.05954 192430.125 150.091309 27165.894531 151.073456 13976.429688 162.091202 178443.734375 163.075104 815544.5625 163.095154 11376.470703 164.078918 37761.273438 177.09108 36377.222656 226.12178 34991.816406 254.118011 80617.585938 255.123093 11305.0625 258.112244 20238.390625 271.120331 102085.226562 273.400513 8733.553711 286.107117 33872.242188 286.142639 294910.03125 286.238708 107595.460938 286.270325 17312.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352454 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC/C=C/c2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C17H19NO3/c1-20-15-8-6-14(7-9-15)18-11-3-4-13-5-10-16(19)17(12-13)21-2/h3-10,12,18-19H,11H2,1-2H3/b4-3+ INCHIAUX=FNLZYQLLMZJXFX-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352454 SCANS=9427 67.778664 14966.007812 71.534393 30047.105469 73.282013 12647.458008 74.849442 13811.621094 92.552917 49543.40625 103.049057 12265.194336 103.054573 129945.273438 109.052078 44126.433594 114.127136 19242.060547 121.045197 13464.344727 121.05233 151622.890625 122.059914 115746.671875 123.07505 20468.966797 124.06752 18263.980469 124.075783 292954.6875 130.041199 16692.570312 131.049072 1447980.0 131.057648 17916.427734 131.059402 27566.914062 133.052094 36786.246094 134.059799 189407.46875 135.058212 20962.359375 135.067688 275893.46875 136.075638 200847.578125 137.059525 148517.921875 137.069336 18190.0 138.067642 94951.242188 139.406265 14530.138672 145.064026 26858.818359 146.060028 84765.742188 147.042969 20700.505859 147.056519 21558.648438 147.067703 409566.78125 148.075638 140241.25 149.058365 12540.757812 149.082306 23551.294922 150.066864 55698.878906 150.093857 14415.65918 161.05925 32124.255859 162.054413 30985.755859 162.067093 63664.277344 162.091141 19627.0625 163.062103 29360.162109 163.07515 461111.0625 191.403198 18074.804688 194.071976 30567.490234 195.079147 42479.496094 204.04097 13107.958008 209.096542 31196.947266 211.074997 80921.039062 211.093643 12951.046875 212.08223 18280.595703 221.059448 38529.597656 222.066986 99121.882812 222.089676 34450.109375 223.074982 131679.625 225.090897 43048.148438 226.098724 121716.148438 226.11998 19000.857422 228.102036 38257.214844 236.083038 44275.40625 237.090195 115037.773438 238.085449 41767.5625 239.069763 180598.09375 239.093674 50688.644531 240.077377 47149.390625 240.101257 480635.125 244.095734 21059.648438 253.085159 80789.210938 253.10936 46155.839844 254.09285 802748.1875 254.117416 830400.8125 255.096313 25393.353516 256.096436 258025.046875 269.136658 23764.478516 270.111969 477213.5625 271.059814 32376.533203 271.119751 5785258.0 286.020966 20905.904297 286.05835 28848.857422 286.077484 104098.328125 286.09024 73765.914062 286.143158 13693489.0 286.196503 49601.558594 286.2099 90714.140625 286.227814 37964.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016352455 PEPMASS=274.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2cc[nH]c(=O)n2)ccc1O INCHI=InChI=1S/C14H15N3O3/c1-20-12-9-10(4-5-11(12)18)3-2-7-15-13-6-8-16-14(19)17-13/h2-6,8-9,18H,7H2,1H3,(H2,15,16,17,19)/b3-2+ INCHIAUX=XLRYFRJIFHXYQN-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352455 SCANS=9428 51.024139 2459.054932 55.971481 2030.883789 64.149612 2339.538818 68.534866 4111.759277 70.636528 2200.179443 72.081512 2723.891846 72.455872 2824.311035 77.039391 3082.19751 79.320587 2405.491699 86.096977 2992.373535 88.076088 2626.196045 89.554604 2780.550049 90.839897 1962.458374 92.551651 4186.237305 95.060158 2772.133301 103.038193 3640.294189 103.054573 60987.464844 103.061234 3979.70166 105.070198 105176.507812 109.052498 5997.352051 110.060387 67492.835938 111.07534 3171.861572 112.050797 395113.21875 115.054604 3702.042725 116.107208 15998.316406 117.037621 2824.565918 117.110474 15199.550781 122.060081 22388.582031 122.071213 18165.785156 123.044067 3562.504883 123.06723 5092.277344 123.075157 18968.330078 124.051918 4467.668457 124.07621 7257.468262 124.087082 9906.054688 125.090813 7484.116699 131.049133 1122943.625 131.069565 9126.647461 133.064743 607385.1875 134.059692 3575.477295 136.075348 5533.822266 137.05957 518404.09375 138.091507 2769.799561 139.074936 8406.03125 140.081238 5313.053711 146.060104 5714.23291 148.075867 3449.105713 149.059799 3527.583252 150.090927 16845.646484 151.075226 8112.330566 152.090256 9125.900391 153.093628 9108.339844 153.113647 4226.484863 158.054184 5901.093262 159.058777 2574.260742 160.078384 6986.397461 161.082626 3158.837891 162.094208 4111.58252 163.07515 486615.78125 165.090897 187402.15625 174.091705 3467.340576 190.122635 2573.0979 200.073364 3719.0896 202.122955 3685.168457 204.137573 22853.533203 216.136658 3899.094971 217.099884 3730.713379 218.153168 11448.666992 226.087677 3013.67627 242.113174 3265.04248 243.11441 16062.092773 257.129913 4063.231445 274.142944 1111376.25 274.214752 112829.304688 274.274384 7898.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016352456 PEPMASS=526.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2nc3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)ccc1O INCHI=InChI=1S/C20H24N5O10P/c1-33-12-7-10(4-5-11(12)26)3-2-6-21-20-23-17-14(18(29)24-20)22-9-25(17)19-16(28)15(27)13(35-19)8-34-36(30,31)32/h2-5,7,9,13,15-16,19,26-28H,6,8H2,1H3,(H2,30,31,32)(H2,21,23,24,29)/b3-2+/t13-,15-,16-,19-/m1/s1 INCHIAUX=NBFHNZUSIIAXPN-ZXVKZFTASA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch4_P4_B12.mzML:scan:2595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352456 SCANS=9429 53.70277 2572.520996 59.558842 2313.581299 62.44759 2265.5979 76.039169 2419.141846 92.552727 4924.105469 97.02858 5753.151855 102.768478 3225.559082 104.281563 3272.581055 131.038895 4680.953125 131.048996 80682.625 134.456848 2790.446045 150.091049 3115.175781 152.044022 4713.759766 152.056519 117334.671875 163.075104 57321.90625 164.042221 5471.558105 164.056396 158564.65625 209.077332 2913.149902 209.096786 3054.03125 210.541092 3006.411377 289.956818 2828.532471 314.123962 112200.242188 314.151489 2735.473633 364.064209 5724.477051 454.644348 3087.093262 503.932648 3031.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016352457 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(C)C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO4/c1-9(13(16)17)14-7-3-4-10-5-6-11(15)12(8-10)18-2/h3-6,8-9,14-15H,7H2,1-2H3,(H,16,17)/b4-3+ INCHIAUX=MOFYOYRSPOOHPO-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352457 SCANS=9430 51.024132 7381.676758 52.686039 1959.404663 55.05537 2668.841553 55.14053 2047.138184 59.841869 1982.557251 63.023842 2478.556152 67.054893 9868.736328 70.065681 11331.860352 77.039398 8260.229492 81.070457 7661.007324 83.060966 67481.953125 83.068268 3121.216064 84.081177 3535.364258 90.054939 4314.225098 92.551804 11969.226562 92.587013 3101.625244 95.049538 3671.494141 95.060898 32358.472656 95.086037 17091.085938 102.046577 4698.214844 102.055023 6119.555664 103.054573 308640.15625 105.069542 2728.607666 108.475754 3323.180664 110.071533 6702.210449 112.112587 12374.745117 114.128036 4826.702148 116.070824 149698.625 117.069763 7237.861816 121.065247 18525.912109 124.077911 3883.157715 124.087044 95453.03125 124.093987 2278.951172 124.111969 14030.198242 126.127571 23071.734375 131.028656 21886.503906 131.032684 13542.746094 131.049164 3067970.0 131.065369 22990.652344 131.069489 24327.78125 131.075302 8426.124023 137.059616 361249.125 137.132431 3418.491699 137.643875 2867.801758 163.07518 890893.25 164.118103 9693.494141 177.138367 6329.390137 189.138 6333.830566 206.164993 617297.25 208.180649 45982.464844 252.12561 8342.036133 252.170395 438978.8125 252.192062 9374.433594 252.24144 21545.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016352458 PEPMASS=337.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N4O4/c1-24-14-10-11(6-7-13(14)21)4-2-8-19-12(15(22)23)5-3-9-20-16(17)18/h2,4,6-7,10,12,19,21H,3,5,8-9H2,1H3,(H,22,23)(H4,17,18,20)/b4-2+ INCHIAUX=YBQFKJPZLAVQGH-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352458 SCANS=9431 51.023991 255284.203125 60.056438 3643904.5 61.432388 166949.15625 70.065857 3275289.75 70.297447 199342.046875 72.08149 250526.03125 77.039543 401691.03125 85.069023 197566.328125 92.552521 258143.078125 95.049911 297620.4375 97.229637 170278.515625 103.054573 5389599.5 103.061234 372879.1875 104.015511 219718.125 106.760353 249382.671875 112.08741 1475073.125 114.102852 484535.5 116.070801 9116396.0 130.097397 4773093.5 131.028732 942067.8125 131.032684 624723.0 131.049133 136811376.0 131.065384 890985.9375 131.069489 1119774.5 131.12944 208122.75 143.129089 271420.0625 157.108139 2858423.75 158.09227 8366275.0 163.075165 67543992.0 174.110962 1131376.625 175.087204 1122859.875 175.094604 656554.8125 175.118805 160388976.0 175.150528 1120931.0 187.118393 371825.96875 192.198486 242762.46875 337.144928 527476.25 337.18631 14351806.0 337.228424 382764.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016352459 PEPMASS=359.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N4O4/c1-24-14-10-11(6-7-13(14)21)4-2-8-19-12(15(22)23)5-3-9-20-16(17)18/h2,4,6-7,10,12,19,21H,3,5,8-9H2,1H3,(H,22,23)(H4,17,18,20)/b4-2+ INCHIAUX=YBQFKJPZLAVQGH-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352459 SCANS=9432 51.02401 20600.414062 51.290119 15148.366211 53.63802 17319.925781 64.518066 17958.275391 65.739388 15576.27832 70.767509 17732.970703 77.039459 40063.609375 78.632889 17733.833984 82.03804 56514.699219 82.886963 20091.689453 85.26123 17618.738281 90.977173 53087.863281 92.047829 29283.265625 92.5532 86182.367188 103.054604 570306.4375 112.637047 18504.798828 120.042137 25470.697266 131.028732 81059.53125 131.032562 43839.765625 131.049164 11431225.0 131.069489 91735.960938 131.080994 32374.791016 134.199615 18503.486328 134.473709 20268.367188 135.053024 31130.183594 136.036896 280256.625 136.807861 19696.765625 137.068466 1608603.375 138.052429 1950700.625 138.067886 26545.289062 158.964493 30723.607422 162.049545 28651.806641 162.063614 920186.4375 162.077484 31918.25 163.047668 63830.195312 163.075195 4376797.5 172.875641 19486.199219 178.057983 51922.390625 178.082443 43065.292969 179.090179 10098214.0 179.122757 80077.5 180.074188 2580307.25 185.057175 3797876.0 197.063004 96878.898438 197.070801 60264.089844 197.100784 13119399.0 197.138245 81281.757812 203.067764 25012.3125 209.100113 48119.859375 240.895523 21734.554688 257.47699 20202.050781 274.586609 20938.6875 297.166565 26284.279297 299.136292 391168.125 300.119171 135044.546875 341.117737 43529.0 341.15799 722773.8125 342.144409 30528.867188 359.168365 1443309.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352460 PEPMASS=337.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(=N)NCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N4O4/c1-24-14-10-11(6-7-13(14)21)4-2-8-19-16(18)20-9-3-5-12(17)15(22)23/h2,4,6-7,10,12,21H,3,5,8-9,17H2,1H3,(H,22,23)(H3,18,19,20)/b4-2+ INCHIAUX=RFJQUGZMOBENAT-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352460 SCANS=9433 51.023991 255284.203125 60.056438 3643904.5 61.432388 166949.15625 70.065857 3275289.75 70.297447 199342.046875 72.08149 250526.03125 77.039543 401691.03125 85.069023 197566.328125 92.552521 258143.078125 95.049911 297620.4375 97.229637 170278.515625 103.054573 5389599.5 103.061234 372879.1875 104.015511 219718.125 106.760353 249382.671875 112.08741 1475073.125 114.102852 484535.5 116.070801 9116396.0 130.097397 4773093.5 131.028732 942067.8125 131.032684 624723.0 131.049133 136811376.0 131.065384 890985.9375 131.069489 1119774.5 131.12944 208122.75 143.129089 271420.0625 157.108139 2858423.75 158.09227 8366275.0 163.075165 67543992.0 174.110962 1131376.625 175.087204 1122859.875 175.094604 656554.8125 175.118805 160388976.0 175.150528 1120931.0 187.118393 371825.96875 192.198486 242762.46875 337.144928 527476.25 337.18631 14351806.0 337.228424 382764.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016352461 PEPMASS=359.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(=N)NCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N4O4/c1-24-14-10-11(6-7-13(14)21)4-2-8-19-16(18)20-9-3-5-12(17)15(22)23/h2,4,6-7,10,12,21H,3,5,8-9,17H2,1H3,(H,22,23)(H3,18,19,20)/b4-2+ INCHIAUX=RFJQUGZMOBENAT-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352461 SCANS=9434 51.02401 20600.414062 51.290119 15148.366211 53.63802 17319.925781 64.518066 17958.275391 65.739388 15576.27832 70.767509 17732.970703 77.039459 40063.609375 78.632889 17733.833984 82.03804 56514.699219 82.886963 20091.689453 85.26123 17618.738281 90.977173 53087.863281 92.047829 29283.265625 92.5532 86182.367188 103.054604 570306.4375 112.637047 18504.798828 120.042137 25470.697266 131.028732 81059.53125 131.032562 43839.765625 131.049164 11431225.0 131.069489 91735.960938 131.080994 32374.791016 134.199615 18503.486328 134.473709 20268.367188 135.053024 31130.183594 136.036896 280256.625 136.807861 19696.765625 137.068466 1608603.375 138.052429 1950700.625 138.067886 26545.289062 158.964493 30723.607422 162.049545 28651.806641 162.063614 920186.4375 162.077484 31918.25 163.047668 63830.195312 163.075195 4376797.5 172.875641 19486.199219 178.057983 51922.390625 178.082443 43065.292969 179.090179 10098214.0 179.122757 80077.5 180.074188 2580307.25 185.057175 3797876.0 197.063004 96878.898438 197.070801 60264.089844 197.100784 13119399.0 197.138245 81281.757812 203.067764 25012.3125 209.100113 48119.859375 240.895523 21734.554688 257.47699 20202.050781 274.586609 20938.6875 297.166565 26284.279297 299.136292 391168.125 300.119171 135044.546875 341.117737 43529.0 341.15799 722773.8125 342.144409 30528.867188 359.168365 1443309.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352462 PEPMASS=317.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C14H18N2O5/c1-21-12-7-9(4-5-11(12)17)3-2-6-16-10(14(19)20)8-13(15)18/h2-5,7,10,16-17H,6,8H2,1H3,(H2,15,18)(H,19,20)/b3-2+ INCHIAUX=DAPVLMDVFATWJX-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352462 SCANS=9435 61.159191 7202.706543 61.868999 5786.293457 62.264259 14397.134766 70.858887 5741.652832 74.279747 6422.599121 78.515427 7046.155762 92.551979 8122.397461 103.054611 120085.734375 110.021461 23527.960938 117.987587 37538.183594 120.989281 8073.069824 123.052818 9369.091797 130.259064 6475.953613 131.028625 22030.292969 131.049133 2577863.25 131.075394 9023.402344 138.016037 214872.171875 149.577026 7351.180664 154.038574 7464.138672 155.016449 23040.634766 155.042572 3208689.0 163.07518 1050804.875 167.042877 22143.6875 178.5224 8414.006836 185.057159 1983361.625 203.067093 10494.087891 226.084091 16714.710938 248.976868 11522.174805 249.006775 52133.140625 249.017853 23035.816406 249.060715 7040069.0 249.113831 52263.078125 267.071106 14638.740234 290.085754 11028.150391 306.064026 7793.811523 317.110321 99966.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016352463 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO6/c1-22-13-9-10(4-6-12(13)17)3-2-8-16-11(15(20)21)5-7-14(18)19/h2-4,6,9,11,16-17H,5,7-8H2,1H3,(H,18,19)(H,20,21)/b3-2+ INCHIAUX=ZNLPMMNNKKVRBC-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352463 SCANS=9436 57.61676 2303.739258 61.45874 2210.596191 77.039284 3670.0896 84.044823 9178.045898 85.048073 3735.498535 88.301247 2065.81665 92.550133 3272.448975 98.052422 2268.336914 101.071579 3594.810791 102.055038 4751.98877 103.054527 104413.921875 104.058037 5424.45752 105.070236 3282.911377 128.070892 8298.501953 130.049942 57557.835938 131.028595 9890.957031 131.049133 1631163.125 131.065475 9831.292969 131.069412 13111.313477 131.07518 4356.223145 132.052429 133441.234375 147.076355 81492.21875 148.003418 9192.759766 148.060928 32302.767578 148.080078 41712.496094 149.060547 3086.097656 163.07518 735368.1875 164.078629 77033.320312 166.338608 2395.860352 185.057373 27166.619141 208.598297 2511.946777 239.631729 2636.119629 264.243347 3832.504395 284.822815 2585.427002 310.253967 16123.349609 310.28537 2403.763184 310.310303 5112.854004 310.346252 124016.484375 310.37442 2644.55835 END IONS BEGIN IONS TITLE=CCMSLIB00016352464 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO6/c1-22-13-9-10(4-6-12(13)17)3-2-8-16-11(15(20)21)5-7-14(18)19/h2-4,6,9,11,16-17H,5,7-8H2,1H3,(H,18,19)(H,20,21)/b3-2+ INCHIAUX=ZNLPMMNNKKVRBC-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352464 SCANS=9437 70.065971 10146.196289 79.476967 2162.682373 86.846939 2206.432129 88.039749 2237.491455 92.549149 9291.211914 95.624588 2359.681152 99.751694 2214.166992 100.069412 5350.661621 100.076103 144320.21875 100.082947 3475.201416 102.055038 2598.78125 103.054581 59781.082031 104.053162 6865.032227 105.070503 3989.020752 114.127983 7622.908203 128.050812 11705.739258 128.055267 5669.081055 128.070663 1773881.875 128.090103 13536.071289 131.049149 803020.625 131.069565 6457.382812 132.052658 3695.549561 133.031464 4531.727051 133.064438 3940.016846 137.059753 12557.37207 140.123947 4303.796387 145.961166 2540.141113 147.043854 11578.186523 148.042831 19982.951172 148.060593 7663.966797 150.058716 2724.227295 155.303894 2582.333008 156.020096 2705.576416 161.059555 15245.205078 162.066986 3228.179199 163.07518 260477.734375 163.095184 3712.071777 168.119461 2869.233398 177.036789 48799.761719 179.069839 6282.468262 190.086029 2940.957764 208.095139 3447.905762 209.062531 7727.685059 228.462448 2908.336914 242.0858 2620.893311 254.252014 2487.188721 264.195618 24881.697266 264.240082 13977.677734 278.138245 14622.943359 282.116425 4308.447754 310.110046 80320.9375 310.166138 3369.990479 310.200165 38671.335938 310.251099 56417.640625 310.311584 4228.484863 310.345612 26993.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016352465 PEPMASS=332.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO6/c1-22-13-9-10(4-6-12(13)17)3-2-8-16-11(15(20)21)5-7-14(18)19/h2-4,6,9,11,16-17H,5,7-8H2,1H3,(H,18,19)(H,20,21)/b3-2+ INCHIAUX=ZNLPMMNNKKVRBC-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352465 SCANS=9438 55.760769 1781.51001 77.039688 2973.676758 90.977127 14935.575195 91.980553 3387.225342 92.550407 8642.105469 103.054443 24895.167969 104.058388 4159.304199 116.530029 2468.011719 124.037163 2289.397949 124.086693 2556.455078 131.049149 570291.125 131.069595 3503.362305 132.05249 81600.0 132.062531 3894.695068 151.047897 38310.96875 152.031799 64999.261719 152.051041 17656.085938 153.035202 13967.344727 158.964096 10492.746094 159.967728 4899.711914 163.07518 246902.734375 164.078537 41538.574219 164.091156 3957.823486 169.058273 70013.859375 169.985947 3557.035645 170.042206 68509.5625 170.061432 38627.507812 170.091782 15001.464844 182.041809 4192.128906 185.057175 537893.1875 186.060593 60457.445312 203.067871 3212.143311 226.082962 5648.050781 226.951614 4055.609375 250.064468 2546.694336 254.46315 3058.092773 312.900238 2611.641113 314.097443 10184.19043 314.123016 7432.723633 332.05188 26945.683594 332.128357 4305.189941 332.271484 2915.143555 END IONS BEGIN IONS TITLE=CCMSLIB00016352466 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C15H20N2O5/c1-22-13-9-10(4-6-12(13)18)3-2-8-17-11(15(20)21)5-7-14(16)19/h2-4,6,9,11,17-18H,5,7-8H2,1H3,(H2,16,19)(H,20,21)/b3-2+ INCHIAUX=LKNKKPHUKRBYBI-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352466 SCANS=9439 59.390388 2080.219482 60.003441 1971.236938 60.04509 5783.80127 63.0243 2269.926514 72.044884 4016.923096 77.039001 3494.601074 86.097 14183.960938 87.055893 46028.71875 88.039841 33823.675781 92.550842 6848.59375 102.048248 5298.436523 102.055328 187352.390625 102.062317 6111.573242 103.048477 1832.564697 103.054543 86439.242188 103.061279 5246.932617 113.023666 3037.055176 119.430542 2713.976074 124.504631 2475.795166 128.106918 21670.195312 130.049927 43314.542969 131.028702 9598.862305 131.049149 1332913.875 131.069519 10667.896484 132.052261 13490.060547 133.055237 6762.842285 133.064453 7444.247559 133.25148 2683.629883 134.501434 2370.682861 137.059799 8356.576172 145.13353 12919.956055 146.13739 11763.905273 147.076294 648731.875 147.138153 3918.09082 148.060303 18144.349609 163.07518 531234.1875 164.0784 8800.223633 165.080002 6580.718262 182.117737 4176.821777 204.524475 2522.374023 250.179977 32663.630859 279.087158 4644.181152 289.91098 3013.878662 309.216736 316964.03125 309.332886 7475.260742 END IONS BEGIN IONS TITLE=CCMSLIB00016352467 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C15H20N2O5/c1-22-13-9-10(4-6-12(13)18)3-2-8-17-11(15(20)21)5-7-14(16)19/h2-4,6,9,11,17-18H,5,7-8H2,1H3,(H2,16,19)(H,20,21)/b3-2+ INCHIAUX=LKNKKPHUKRBYBI-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1212 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352467 SCANS=9440 51.024078 4535.625977 52.01627 3239.376465 54.546391 3569.123535 57.984322 3478.96875 65.026787 3318.027832 74.622963 3525.722412 77.03968 11037.788086 80.714256 3871.180908 84.045013 120813.421875 90.977058 24629.355469 92.549294 9087.816406 92.554771 6426.568848 101.07135 42888.453125 102.046501 4833.928223 102.055237 6025.273926 103.047684 9116.168945 103.054543 178418.046875 103.643356 3222.515869 104.992538 14240.695312 125.177834 3838.060791 130.049927 1026688.0 130.057373 18393.544922 130.086746 6972.507324 131.028702 22641.798828 131.032684 14268.976562 131.049149 3165671.25 131.065384 22802.238281 131.069458 25916.335938 147.076309 1896591.0 147.100952 13622.426758 147.112854 10692.02832 158.964294 11235.365234 163.075195 1422176.25 172.979279 22387.384766 240.966934 4156.678223 257.362366 4436.971191 308.167206 4852.138672 319.491547 4052.730225 END IONS BEGIN IONS TITLE=CCMSLIB00016352468 PEPMASS=331.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C15H20N2O5/c1-22-13-9-10(4-6-12(13)18)3-2-8-17-11(15(20)21)5-7-14(16)19/h2-4,6,9,11,17-18H,5,7-8H2,1H3,(H2,16,19)(H,20,21)/b3-2+ INCHIAUX=LKNKKPHUKRBYBI-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352468 SCANS=9441 71.982697 7232.456543 81.019127 5482.054688 86.015427 21113.220703 90.97718 234038.09375 92.548927 14427.388672 92.554939 12168.966797 103.054581 102065.007812 121.413239 5075.98584 124.037071 12407.356445 131.049164 2077781.125 131.069458 15445.128906 137.068573 17025.185547 151.047745 1015233.375 152.031738 665775.1875 154.0009 6245.774902 158.963943 237927.53125 162.615875 4695.521484 163.075211 792936.5625 169.028717 9481.713867 169.058228 1679837.75 170.042145 11771.837891 181.057846 12497.111328 185.057175 1111468.25 203.067978 7946.209961 207.956802 15361.092773 221.989212 12573.887695 226.084 8266.011719 226.951157 140401.875 292.115143 10779.707031 313.115509 165044.375 314.098846 27004.654297 329.791504 5623.708984 331.125153 56786.46875 339.608307 6639.147949 END IONS BEGIN IONS TITLE=CCMSLIB00016352469 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C17H24N2O5/c1-11(2)16(17(22)23)19-15(21)10-18-8-4-5-12-6-7-13(20)14(9-12)24-3/h4-7,9,11,16,18,20H,8,10H2,1-3H3,(H,19,21)(H,22,23)/b5-4+/t16-/m0/s1 INCHIAUX=WACCDNMPYIBDLA-APHBUQMISA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352469 SCANS=9442 50.016251 17022.753906 51.02417 57873.839844 54.24041 14202.891602 59.061531 18546.107422 62.75877 19077.423828 63.02396 18907.171875 66.359093 16007.594727 67.467216 18161.833984 68.936546 15080.28418 72.081383 135428.3125 72.331444 16261.301758 77.039558 71972.84375 84.081627 18338.628906 87.556587 18073.677734 92.550056 70430.039062 92.555229 17663.470703 95.049622 64614.339844 102.046417 45029.652344 103.054581 2510911.0 118.08638 282216.625 129.102249 566183.625 130.328079 35471.433594 131.010986 33837.417969 131.017044 34875.265625 131.028702 218460.3125 131.032959 148577.640625 131.049149 28540440.0 131.065598 137948.09375 131.069672 190567.21875 131.075668 79526.984375 131.081146 31134.998047 131.092819 29016.654297 131.776184 31530.931641 132.052109 38171.578125 141.102234 44142.738281 149.060013 23194.892578 157.097672 97914.90625 163.046738 70519.679688 163.064255 149649.21875 163.07518 10163374.0 164.078918 64403.6875 175.091965 19485.123047 175.095367 12806.527344 175.107422 630854.625 187.108154 54486.007812 187.40065 20793.458984 271.714203 20743.650391 290.626434 23340.351562 295.72876 21890.658203 314.905396 21305.431641 331.586761 21319.945312 337.12558 66547.453125 349.757141 23079.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016352470 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C17H24N2O5/c1-11(2)16(17(22)23)19-15(21)10-18-8-4-5-12-6-7-13(20)14(9-12)24-3/h4-7,9,11,16,18,20H,8,10H2,1-3H3,(H,19,21)(H,22,23)/b5-4+/t16-/m0/s1 INCHIAUX=WACCDNMPYIBDLA-APHBUQMISA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1043 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352470 SCANS=9443 50.016178 11817.643555 51.024151 33460.097656 63.023708 13368.760742 70.270248 8713.138672 72.081543 103975.085938 77.038918 70533.15625 84.081299 16623.03125 92.551552 32323.763672 93.262787 8259.530273 95.049591 58161.816406 102.046753 41980.246094 103.054573 2301137.5 105.044884 14035.772461 107.049629 12841.318359 118.086403 312901.5625 129.102295 519868.53125 131.01178 18742.619141 131.016998 30064.121094 131.022736 67544.039062 131.028564 176420.921875 131.03273 95445.875 131.049149 25662518.0 131.06543 193261.6875 131.069489 197582.71875 131.075684 53033.128906 131.081085 28302.238281 131.08786 24375.867188 131.091751 18057.744141 141.102127 55683.921875 149.059708 25694.902344 157.097244 75911.554688 163.046509 51203.765625 163.07518 8860778.0 163.103683 53869.46875 175.107513 510244.28125 175.122925 17041.556641 187.10788 36651.394531 192.101151 23926.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016352471 PEPMASS=318.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(Cc2cnc[nH]2)C(=O)O)ccc1O INCHI=InChI=1S/C16H19N3O4/c1-23-15-7-11(4-5-14(15)20)3-2-6-18-13(16(21)22)8-12-9-17-10-19-12/h2-5,7,9-10,13,18,20H,6,8H2,1H3,(H,17,19)(H,21,22)/b3-2+ INCHIAUX=YDSAYFVGOIJCNB-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352471 SCANS=9444 51.02401 64873.6875 57.281799 44207.410156 63.18668 52413.523438 63.679039 43541.1875 77.039383 107902.773438 78.366524 49871.589844 81.794724 53334.964844 82.053543 190412.59375 83.061012 198401.078125 85.402924 46784.929688 92.551224 245893.296875 93.045143 126733.53125 94.062286 51922.738281 95.060867 714963.8125 102.046654 69436.9375 103.05455 2758710.5 110.071564 14779220.0 110.087288 71316.882812 110.132187 49627.207031 112.087334 85231.101562 124.086853 167861.234375 131.028641 365846.625 131.032593 188043.125 131.049164 45785252.0 131.065338 345837.21875 131.069412 332309.5 131.075439 129172.25 156.042679 142533.4375 156.050049 353246.9375 156.076706 60194492.0 156.097275 368669.9375 156.103287 398130.4375 156.111206 156309.28125 156.126724 90102.585938 157.031281 58072.585938 163.07518 20144226.0 194.021423 97883.453125 269.494019 62191.5 291.53714 63825.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016352472 PEPMASS=340.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(Cc2cnc[nH]2)C(=O)O)ccc1O INCHI=InChI=1S/C16H19N3O4/c1-23-15-7-11(4-5-14(15)20)3-2-6-18-13(16(21)22)8-12-9-17-10-19-12/h2-5,7,9-10,13,18,20H,6,8H2,1H3,(H,17,19)(H,21,22)/b3-2+ INCHIAUX=YDSAYFVGOIJCNB-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352472 SCANS=9445 57.203751 18778.90625 60.795189 16591.945312 63.394501 16157.144531 66.671356 16484.363281 88.748032 22773.988281 90.662514 18832.425781 91.334267 17402.636719 92.550652 31674.611328 103.054558 379478.59375 106.23497 18751.451172 117.04277 44038.023438 131.028641 63095.554688 131.049149 8904717.0 131.069321 64712.910156 132.052841 96611.742188 133.027069 38321.667969 133.037201 744037.375 133.059891 18721.697266 134.068741 56444.882812 146.068604 81039.085938 160.047913 63270.472656 163.07518 2962653.5 177.054321 17519.248047 178.007782 39665.359375 178.026108 162172.4375 178.033096 109882.492188 178.058533 22875824.0 178.084381 145848.421875 178.090912 156390.21875 178.099991 53802.101562 178.108978 26088.822266 185.057129 2400658.0 190.057755 87504.554688 204.138779 21504.21875 340.126526 1722348.125 340.192535 45367.714844 340.3927 26067.275391 END IONS BEGIN IONS TITLE=CCMSLIB00016352473 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C/c1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C16H23NO4/c1-4-11(2)15(16(19)20)17-9-5-6-12-7-8-13(18)14(10-12)21-3/h5-8,10-11,15,17-18H,4,9H2,1-3H3,(H,19,20)/b6-5+/t11-,15-/m0/s1 INCHIAUX=MPTSEWIKSSESMU-XFPBEJNWSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352473 SCANS=9446 53.822079 2022.134399 55.684341 1883.196899 57.199032 1528.335938 64.96537 1861.242432 66.160637 2363.187256 76.039833 3419.52832 77.039337 2595.928223 79.069794 2019.633179 84.081497 4491.071289 86.097092 13285.204102 87.293213 1985.445679 88.039948 2981.034424 89.042557 4349.187988 92.551247 3691.044189 98.097237 5214.815918 103.054581 79577.742188 107.049622 3480.050781 116.107147 4480.032227 128.070572 5164.125 131.028748 9169.682617 131.032898 6040.921387 131.049164 1090673.25 131.06958 7559.842773 132.101944 72689.601562 133.064987 3465.409912 136.475372 2212.363281 137.059769 4054.833984 144.101852 16573.525391 147.043442 3377.21875 149.059418 3504.82373 153.173584 1983.080933 163.075195 368357.34375 170.081741 2244.774902 174.149384 2842.452393 175.151825 8746.075195 179.093979 5782.745117 196.559235 2385.952393 248.127243 8189.432617 248.210663 3750.025146 276.122314 6588.104004 281.213562 2439.741699 294.133331 7609.052734 294.169891 21602.763672 294.224335 19047.617188 294.315979 17619.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016352474 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C/c1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C16H23NO4/c1-4-11(2)15(16(19)20)17-9-5-6-12-7-8-13(18)14(10-12)21-3/h5-8,10-11,15,17-18H,4,9H2,1-3H3,(H,19,20)/b6-5+/t11-,15-/m0/s1 INCHIAUX=MPTSEWIKSSESMU-XFPBEJNWSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352474 SCANS=9447 51.023998 3474.305176 51.503189 2282.00415 53.533199 2252.878174 60.506489 1884.142944 63.301109 2183.012207 73.721657 2543.374268 77.039597 5214.128418 79.072258 2265.714844 84.081459 12879.541992 86.096939 17896.402344 89.042397 5927.289551 92.552483 20565.398438 95.049812 4526.683105 97.884911 2599.447998 103.048897 3325.24707 103.054558 253691.359375 104.05304 4816.790527 107.607063 3855.513428 108.937912 2559.884033 128.07106 3467.115479 131.011475 3038.749756 131.022827 7397.536133 131.028748 22402.376953 131.032928 19066.9375 131.049149 2936673.0 131.065613 12767.071289 131.069702 20845.080078 131.075348 7411.089355 131.087875 3467.154541 132.046906 4739.15918 132.101883 13029.529297 133.064957 3147.404541 137.059708 6243.834961 144.101257 3622.803955 149.060272 2845.040039 163.07515 992069.875 167.126709 2508.685791 172.076767 4243.907227 186.122208 2855.756592 214.08696 4526.958008 234.14859 19223.662109 248.211304 5069.144043 294.115509 5229.036133 294.169983 73504.835938 294.204254 4165.475586 294.222534 10464.290039 294.315613 26127.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016352475 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC/C=C/c1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C16H23NO4/c1-4-11(2)15(16(19)20)17-9-5-6-12-7-8-13(18)14(10-12)21-3/h5-8,10-11,15,17-18H,4,9H2,1-3H3,(H,19,20)/b6-5+/t11-,15-/m0/s1 INCHIAUX=MPTSEWIKSSESMU-XFPBEJNWSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352475 SCANS=9448 55.07029 20132.173828 57.04929 23950.447266 70.065857 154755.671875 73.540894 114222.304688 75.730652 21279.878906 84.081398 6343969.0 92.552406 127042.195312 105.070168 298459.21875 122.934441 24261.546875 130.086227 406538.40625 131.048981 183573.453125 131.088577 33770.359375 132.052673 89302.179688 132.090149 35657.203125 132.100647 31282.384766 133.055664 90592.164062 133.064758 1548191.375 137.050644 33098.011719 137.059586 1443289.0 142.086014 78618.8125 151.075409 39078.03125 151.096146 53746.695312 153.710587 25167.767578 163.075317 67469.34375 164.078766 75689.8125 165.080307 24424.701172 165.091354 324337.1875 220.133057 263176.5 234.100204 91150.023438 234.148636 13233387.0 234.186066 63599.066406 234.197662 86444.703125 277.238312 31940.414062 279.14624 97076.703125 294.09964 293394.59375 294.169769 49296940.0 294.223053 303846.3125 294.238831 321512.03125 294.316864 45731.226562 296.618744 28572.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016352476 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCCCN)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N2O4/c1-22-15-11-12(7-8-14(15)19)5-4-10-18-13(16(20)21)6-2-3-9-17/h4-5,7-8,11,13,18-19H,2-3,6,9-10,17H2,1H3,(H,20,21)/b5-4+ INCHIAUX=BFIFCXPXCQBKLO-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352476 SCANS=9449 50.016361 2625.906494 50.799141 2946.758301 51.02417 8243.092773 56.050659 4409.014648 63.02412 5343.920898 63.597198 2911.789551 72.707237 3179.280518 77.038841 20810.277344 84.081367 397128.78125 90.977203 71128.960938 92.551086 20068.703125 95.049713 6072.317871 101.107712 9658.40332 102.046623 6192.316895 103.054558 291726.28125 104.992599 61326.4375 105.024773 2966.821777 121.065033 12799.928711 129.102264 77769.570312 130.086319 1313229.125 130.106049 7377.810547 131.011307 7085.090332 131.022797 11267.396484 131.028656 38672.550781 131.032776 28339.310547 131.049149 5656899.0 131.06543 37728.378906 131.069565 43836.652344 131.075241 14502.554688 131.081268 8029.687988 131.092361 6659.083984 139.814728 3930.037354 147.075592 14221.113281 147.088257 16605.767578 147.093323 12142.317383 147.112671 2492450.5 147.132034 15697.666016 147.137054 18685.003906 149.059723 5830.959473 158.964127 31772.412109 163.07518 2580207.5 163.103668 15417.789062 172.979782 69698.054688 226.950653 4216.099121 240.967453 18410.136719 264.738464 4295.472168 309.133545 4386.098633 309.216858 6240.86084 309.332458 13076.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016352477 PEPMASS=331.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCCCN)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N2O4/c1-22-15-11-12(7-8-14(15)19)5-4-10-18-13(16(20)21)6-2-3-9-17/h4-5,7-8,11,13,18-19H,2-3,6,9-10,17H2,1H3,(H,20,21)/b5-4+ INCHIAUX=BFIFCXPXCQBKLO-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352477 SCANS=9450 53.034359 7562.111328 55.85363 6142.599121 61.06823 6135.314941 61.704189 6979.245117 61.71973 6407.666016 63.02393 6841.524414 70.410057 8428.736328 77.039268 7544.023438 86.015343 20064.689453 90.971611 11003.885742 90.977173 202253.5 91.89183 7701.035156 92.550629 35901.632812 93.834061 7830.501953 103.054482 201542.625 131.022949 14335.392578 131.028595 31050.34375 131.049103 5195183.0 131.069275 40047.746094 150.052597 27138.498047 150.991211 7787.756348 151.083786 13406.018555 152.068359 59962.902344 154.038696 17150.115234 154.844711 8941.708008 155.36499 7889.512695 158.963913 204493.6875 160.033737 10741.767578 160.156723 8622.874023 163.075104 2604822.5 163.103043 13945.188477 164.06781 26932.654297 169.094482 1531327.75 181.094849 30646.964844 185.022491 38974.285156 185.030548 23201.441406 185.057083 6064483.0 185.091278 44655.652344 203.066544 47585.300781 207.956573 12725.53125 226.083344 33777.515625 226.951401 104517.507812 227.486771 9005.678711 263.951965 10905.466797 272.599579 10080.71582 275.927765 8881.182617 280.884308 8559.341797 331.162079 359676.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352478 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N2O4/c1-22-15-11-12(7-8-14(15)19)5-4-10-18-9-3-2-6-13(17)16(20)21/h4-5,7-8,11,13,18-19H,2-3,6,9-10,17H2,1H3,(H,20,21)/b5-4+ INCHIAUX=RTYYYRSGJCWIIM-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352478 SCANS=9451 50.016361 2625.906494 50.799141 2946.758301 51.02417 8243.092773 56.050659 4409.014648 63.02412 5343.920898 63.597198 2911.789551 72.707237 3179.280518 77.038841 20810.277344 84.081367 397128.78125 90.977203 71128.960938 92.551086 20068.703125 95.049713 6072.317871 101.107712 9658.40332 102.046623 6192.316895 103.054558 291726.28125 104.992599 61326.4375 105.024773 2966.821777 121.065033 12799.928711 129.102264 77769.570312 130.086319 1313229.125 130.106049 7377.810547 131.011307 7085.090332 131.022797 11267.396484 131.028656 38672.550781 131.032776 28339.310547 131.049149 5656899.0 131.06543 37728.378906 131.069565 43836.652344 131.075241 14502.554688 131.081268 8029.687988 131.092361 6659.083984 139.814728 3930.037354 147.075592 14221.113281 147.088257 16605.767578 147.093323 12142.317383 147.112671 2492450.5 147.132034 15697.666016 147.137054 18685.003906 149.059723 5830.959473 158.964127 31772.412109 163.07518 2580207.5 163.103668 15417.789062 172.979782 69698.054688 226.950653 4216.099121 240.967453 18410.136719 264.738464 4295.472168 309.133545 4386.098633 309.216858 6240.86084 309.332458 13076.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016352479 PEPMASS=331.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C16H24N2O4/c1-22-15-11-12(7-8-14(15)19)5-4-10-18-9-3-2-6-13(17)16(20)21/h4-5,7-8,11,13,18-19H,2-3,6,9-10,17H2,1H3,(H,20,21)/b5-4+ INCHIAUX=RTYYYRSGJCWIIM-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352479 SCANS=9452 53.034359 7562.111328 55.85363 6142.599121 61.06823 6135.314941 61.704189 6979.245117 61.71973 6407.666016 63.02393 6841.524414 70.410057 8428.736328 77.039268 7544.023438 86.015343 20064.689453 90.971611 11003.885742 90.977173 202253.5 91.89183 7701.035156 92.550629 35901.632812 93.834061 7830.501953 103.054482 201542.625 131.022949 14335.392578 131.028595 31050.34375 131.049103 5195183.0 131.069275 40047.746094 150.052597 27138.498047 150.991211 7787.756348 151.083786 13406.018555 152.068359 59962.902344 154.038696 17150.115234 154.844711 8941.708008 155.36499 7889.512695 158.963913 204493.6875 160.033737 10741.767578 160.156723 8622.874023 163.075104 2604822.5 163.103043 13945.188477 164.06781 26932.654297 169.094482 1531327.75 181.094849 30646.964844 185.022491 38974.285156 185.030548 23201.441406 185.057083 6064483.0 185.091278 44655.652344 203.066544 47585.300781 207.956573 12725.53125 226.083344 33777.515625 226.951401 104517.507812 227.486771 9005.678711 263.951965 10905.466797 272.599579 10080.71582 275.927765 8881.182617 280.884308 8559.341797 331.162079 359676.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352480 PEPMASS=312.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C15H21NO4S/c1-20-14-10-11(5-6-13(14)17)4-3-8-16-12(15(18)19)7-9-21-2/h3-6,10,12,16-17H,7-9H2,1-2H3,(H,18,19)/b4-3+/t12-/m0/s1 INCHIAUX=OQTSTNVSWJSGAH-PCAWENJQSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352480 SCANS=9453 51.024021 10277.106445 59.41217 5535.119629 65.20414 5603.812012 74.984947 5380.074707 77.039703 13121.084961 78.042793 10376.484375 86.917923 6680.629883 90.037727 61477.210938 91.041267 14983.118164 92.549767 30004.423828 96.053017 11695.716797 97.235252 6473.455078 98.456879 6782.729004 100.021973 13264.50293 103.054588 320697.15625 104.057838 300141.75 110.190224 6702.110352 118.032356 31867.412109 119.036392 8728.178711 126.043556 7115.771973 130.086334 17575.458984 131.028748 27267.425781 131.049118 3884763.75 131.065491 20778.140625 131.069504 30368.751953 131.075394 8592.235352 131.08786 7091.549316 132.031784 27003.617188 132.035904 20518.191406 132.05246 4842316.0 132.073196 35551.472656 132.078873 11392.74707 133.051025 19360.015625 145.231186 7520.052246 150.057999 114438.703125 151.061569 64916.25 163.075119 1180731.375 164.078583 1976881.75 164.106995 10718.245117 182.190613 9976.996094 204.216339 6989.439453 210.845123 7737.312988 313.361755 11981.416992 END IONS BEGIN IONS TITLE=CCMSLIB00016352481 PEPMASS=312.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C15H21NO4S/c1-20-14-10-11(5-6-13(14)17)4-3-8-16-12(15(18)19)7-9-21-2/h3-6,10,12,16-17H,7-9H2,1-2H3,(H,18,19)/b4-3+/t12-/m0/s1 INCHIAUX=OQTSTNVSWJSGAH-PCAWENJQSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352481 SCANS=9454 51.024059 30334.345703 54.172859 10354.847656 56.050308 51604.328125 60.57328 10901.018555 61.01162 15669.601562 63.024059 12938.855469 73.011307 15362.933594 77.035721 15808.104492 77.038857 66278.265625 80.081703 12893.167969 90.037819 272127.875 92.551262 18662.943359 94.272331 14912.53125 95.049683 33437.742188 100.021843 60670.105469 102.037567 1871746.375 102.048218 32142.832031 102.055283 205195.203125 102.065628 14258.880859 103.048973 23530.115234 103.054558 1656841.875 105.045013 19604.253906 107.049828 18458.794922 114.055199 63772.042969 118.03241 74605.820312 130.032104 868852.1875 130.04216 29851.871094 130.086319 98714.429688 131.022812 59609.636719 131.028748 144331.140625 131.032959 138615.40625 131.049133 21403352.0 131.065628 100353.148438 131.069717 173954.421875 131.075211 41032.871094 131.775803 15286.161133 132.04776 114192.734375 133.064316 15962.323242 134.063507 99027.242188 144.047623 167288.78125 147.627335 13241.921875 148.346085 16344.791016 150.058151 441669.0625 151.075333 46477.515625 162.043961 30195.644531 162.058105 1789169.5 163.047363 42287.183594 163.052979 56492.621094 163.07515 8475578.0 163.104187 60490.253906 280.099548 42042.351562 312.122833 19384.046875 312.251556 15009.566406 312.359802 44876.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016352482 PEPMASS=312.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C15H21NO4S/c1-20-14-10-11(5-6-13(14)17)4-3-8-16-12(15(18)19)7-9-21-2/h3-6,10,12,16-17H,7-9H2,1-2H3,(H,18,19)/b4-3+/t12-/m0/s1 INCHIAUX=OQTSTNVSWJSGAH-PCAWENJQSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352482 SCANS=9455 50.016289 24522.763672 51.02417 108533.554688 51.775131 17244.326172 56.05032 20086.109375 62.016392 18958.429688 63.023869 35985.996094 71.425697 20840.291016 75.023582 23078.478516 77.03894 179568.140625 84.081367 42710.691406 88.039757 18253.746094 91.055161 24934.123047 92.553223 72088.84375 95.049454 93470.257812 98.060509 44903.253906 100.076134 38560.1875 101.079567 23617.849609 102.046089 93083.09375 102.055023 29055.775391 102.091751 45689.1875 103.040543 24558.263672 103.054619 4493061.5 104.053337 201350.453125 105.04512 29342.037109 105.069946 21516.244141 116.070892 118929.085938 128.070755 399374.5625 129.074158 228274.5 130.075378 147000.03125 130.086334 241327.515625 130.323685 27405.896484 131.000671 23990.201172 131.011169 59067.714844 131.017044 62896.28125 131.022797 104507.15625 131.028687 373321.21875 131.032791 246272.28125 131.04921 53725480.0 131.065491 350339.8125 131.069702 394282.625 131.075439 146689.875 131.081436 67295.359375 131.08786 24143.146484 131.092407 55089.667969 131.780594 22974.097656 133.031815 244945.0625 133.064728 81816.929688 135.081039 19090.271484 137.059799 123036.992188 142.049545 26564.347656 148.052002 22284.019531 149.059143 20960.158203 150.058319 500859.25 152.604645 21469.947266 163.02269 35842.953125 163.046844 123890.28125 163.075256 19849546.0 163.10405 134201.5 170.080948 42967.800781 172.076569 26080.048828 266.138245 82374.375 309.966125 17697.371094 312.144592 373303.25 312.178375 24404.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016352483 PEPMASS=312.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C15H21NO4S/c1-20-14-10-11(5-6-13(14)17)4-3-8-16-12(15(18)19)7-9-21-2/h3-6,10,12,16-17H,7-9H2,1-2H3,(H,18,19)/b4-3+/t12-/m0/s1 INCHIAUX=OQTSTNVSWJSGAH-PCAWENJQSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352483 SCANS=9456 51.024151 6477.085449 55.055099 6676.443359 56.050331 15906.149414 72.081299 10843.128906 72.239723 5281.700195 76.648827 5144.799805 77.039543 15201.507812 79.718651 4927.202637 84.073898 6982.692383 84.076187 11035.360352 84.081383 388050.75 84.086617 9363.665039 84.42878 4947.986328 90.037727 41882.535156 92.548683 17207.892578 92.554688 10765.505859 94.994583 5825.317871 95.049393 5947.273926 100.021683 9923.890625 102.030701 8286.646484 102.037621 310202.0 102.045158 10684.585938 102.048141 12279.3125 102.055313 76887.078125 102.091713 469954.34375 102.101624 7877.887207 103.054573 389879.75 114.055229 17765.630859 116.071648 5641.02832 118.032417 20297.800781 124.313728 5690.880859 128.070999 4928.507812 129.074051 6919.924805 130.03215 128775.398438 130.086334 2193512.75 130.106049 11071.672852 131.022842 12018.602539 131.028656 39833.953125 131.032806 24454.984375 131.049164 5436981.5 131.065521 33904.691406 131.069473 41824.957031 131.075363 12905.019531 132.047852 23478.271484 133.064743 13802.27832 134.063019 30310.460938 137.059647 175410.1875 144.047867 56510.375 150.058365 112520.96875 151.075409 13860.532227 155.30191 6402.893066 162.058182 589706.6875 163.075211 2294694.25 176.073654 51571.007812 252.10463 12653.087891 312.12381 88196.492188 312.177704 8922.134766 312.255096 12494.911133 312.361145 24301.041016 END IONS BEGIN IONS TITLE=CCMSLIB00016352484 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C15H22N2O4/c1-21-14-10-11(6-7-13(14)18)4-2-8-17-9-3-5-12(16)15(19)20/h2,4,6-7,10,12,17-18H,3,5,8-9,16H2,1H3,(H,19,20)/b4-2+ INCHIAUX=SZGIXYOGUPGVID-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352484 SCANS=9457 59.167671 1738.277954 60.46534 1803.9021 70.065826 14422.354492 70.55999 1800.352905 70.864563 2137.351562 90.363213 1947.074219 90.977127 11307.814453 92.220284 2002.483643 92.304337 1957.530273 92.553001 2943.737793 103.054558 21757.449219 105.654404 2424.652344 115.086884 31929.160156 116.06266 4625.108887 116.070778 85020.570312 121.064667 5392.054688 131.049133 511696.8125 133.097122 152102.84375 153.10347 2162.20874 158.964386 10681.077148 163.064346 2481.557617 163.075119 248290.265625 164.078476 2850.423828 190.003433 2277.947266 208.013123 11453.885742 213.016891 2428.297852 226.952179 4423.915039 295.117126 2806.650146 295.150543 4297.450195 295.224976 3269.769287 295.318573 37528.121094 310.148163 2530.58667 END IONS BEGIN IONS TITLE=CCMSLIB00016352485 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CCCN)C(=O)O)ccc1O INCHI=InChI=1S/C15H22N2O4/c1-21-14-10-11(6-7-13(14)18)4-3-9-17-12(15(19)20)5-2-8-16/h3-4,6-7,10,12,17-18H,2,5,8-9,16H2,1H3,(H,19,20)/b4-3+ INCHIAUX=ILVFCWTZLDNDSU-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352485 SCANS=9458 59.167671 1738.277954 60.46534 1803.9021 70.065826 14422.354492 70.55999 1800.352905 70.864563 2137.351562 90.363213 1947.074219 90.977127 11307.814453 92.220284 2002.483643 92.304337 1957.530273 92.553001 2943.737793 103.054558 21757.449219 105.654404 2424.652344 115.086884 31929.160156 116.06266 4625.108887 116.070778 85020.570312 121.064667 5392.054688 131.049133 511696.8125 133.097122 152102.84375 153.10347 2162.20874 158.964386 10681.077148 163.064346 2481.557617 163.075119 248290.265625 164.078476 2850.423828 190.003433 2277.947266 208.013123 11453.885742 213.016891 2428.297852 226.952179 4423.915039 295.117126 2806.650146 295.150543 4297.450195 295.224976 3269.769287 295.318573 37528.121094 310.148163 2530.58667 END IONS BEGIN IONS TITLE=CCMSLIB00016352486 PEPMASS=328.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(Cc2ccccc2)C(=O)O)ccc1O INCHI=InChI=1S/C19H21NO4/c1-24-18-13-15(9-10-17(18)21)8-5-11-20-16(19(22)23)12-14-6-3-2-4-7-14/h2-10,13,16,20-21H,11-12H2,1H3,(H,22,23)/b8-5+ INCHIAUX=LMAGFDYNTIHXEC-VMPITWQZSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352486 SCANS=9459 50.150761 6157.719727 51.02412 26301.660156 52.54237 8045.734863 55.619331 7462.983398 56.230129 8055.182129 56.286491 8423.225586 61.011631 51435.285156 70.065933 66481.773438 70.780151 7928.094238 77.039093 48824.59375 84.534073 7552.330078 86.060654 12224.173828 87.02697 111953.28125 88.03994 20983.316406 89.042824 18311.746094 91.021561 13750.334961 92.951027 10627.782227 95.049622 27376.244141 98.096893 48452.214844 99.100349 26169.146484 102.04641 16778.332031 102.055237 60505.851562 103.054619 1238662.875 104.052917 14011.379883 105.037209 13370.077148 105.070221 27590.257812 110.555649 9879.386719 115.021423 17602.742188 116.107323 62757.660156 117.111511 20755.541016 118.060181 17259.880859 118.068748 499989.96875 118.077507 9523.422852 118.086411 29606.222656 119.016228 14041.210938 120.080994 93696.054688 131.02861 103405.765625 131.033218 65366.9375 131.04921 13485609.0 131.065628 77808.953125 131.069565 96083.515625 131.075928 35243.972656 131.080994 15139.223633 131.780594 11160.188477 132.052658 30462.974609 132.080719 93967.09375 133.03154 18026.414062 133.055099 24814.605469 133.064529 112465.460938 137.059677 158799.640625 144.101807 221067.765625 145.105225 151748.484375 146.08136 104498.59375 146.106873 95079.171875 147.047363 1086094.875 149.059372 20053.798828 163.047333 27046.205078 163.075241 4568686.0 164.075455 19181.089844 165.079361 17538.976562 165.091064 36437.769531 166.070251 22569.523438 166.086258 25431.386719 178.086548 39187.425781 179.072418 12075.632812 220.13298 152353.65625 224.164215 35367.617188 257.515625 10726.374023 268.114685 14564.607422 268.136261 655419.4375 271.377899 9618.745117 280.153564 150377.390625 289.358948 9857.209961 294.829834 9068.120117 310.198456 22745.529297 328.157379 2557895.75 328.208221 208962.828125 328.240631 14015.095703 328.319519 10360.793945 END IONS BEGIN IONS TITLE=CCMSLIB00016352487 PEPMASS=328.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(Cc2ccccc2)C(=O)O)ccc1O INCHI=InChI=1S/C19H21NO4/c1-24-18-13-15(9-10-17(18)21)8-5-11-20-16(19(22)23)12-14-6-3-2-4-7-14/h2-10,13,16,20-21H,11-12H2,1H3,(H,22,23)/b8-5+ INCHIAUX=LMAGFDYNTIHXEC-VMPITWQZSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352487 SCANS=9460 51.024052 6295.005371 61.011559 2907.608643 67.263199 2281.531982 67.675667 2646.587891 77.039703 11612.94043 92.548393 4734.443848 92.554359 7219.163574 93.619972 2469.576172 95.049606 6425.22168 102.046463 5567.721191 103.054604 313182.78125 107.049271 3141.734131 120.081078 19554.46875 130.321991 3552.338623 131.005005 4759.676758 131.01738 4767.904297 131.022949 9089.654297 131.028763 26097.240234 131.032883 20906.433594 131.049179 3580569.0 131.065567 19709.212891 131.069641 26279.417969 131.07547 6596.887207 133.03183 4769.501953 133.064743 5109.220215 137.059341 4304.15918 147.046631 4371.845703 151.038849 4329.849609 152.042236 3446.637939 160.042221 13332.785156 163.075226 1269411.125 166.086044 16803.566406 166.339417 2939.381592 177.076965 8392.337891 179.071854 17583.267578 208.547058 2915.080811 224.164307 9901.636719 282.142303 12789.756836 305.152771 3041.05957 328.088531 11035.670898 328.128143 4296.453613 328.156982 29004.705078 328.210175 5801.351562 328.320343 5128.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016352488 PEPMASS=328.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(Cc2ccccc2)C(=O)O)ccc1O INCHI=InChI=1S/C19H21NO4/c1-24-18-13-15(9-10-17(18)21)8-5-11-20-16(19(22)23)12-14-6-3-2-4-7-14/h2-10,13,16,20-21H,11-12H2,1H3,(H,22,23)/b8-5+ INCHIAUX=LMAGFDYNTIHXEC-VMPITWQZSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352488 SCANS=9461 50.01614 38396.992188 51.02216 22940.46875 51.024181 88260.921875 63.021011 23605.908203 63.023949 60115.882812 77.038857 196811.8125 86.259064 26916.626953 91.055077 29996.730469 92.550369 103769.25 95.049553 174372.71875 101.111023 26958.375 102.04689 101928.820312 103.054611 6907183.5 105.045021 41339.023438 107.049438 65441.054688 115.053528 33306.652344 120.081093 482083.34375 130.323334 42397.164062 131.004654 63383.140625 131.017029 82959.296875 131.022903 189248.421875 131.028748 496441.875 131.033051 386739.4375 131.049194 73362520.0 131.065582 397873.25 131.069687 523763.71875 131.075836 167462.546875 131.081055 79662.71875 131.087692 85995.984375 131.09819 44280.472656 131.770752 31188.59375 131.780716 38872.9375 149.060547 48718.230469 163.014145 33586.429688 163.047012 144593.6875 163.075241 24124824.0 166.086456 268444.375 242.886337 25692.642578 346.330688 31493.376953 END IONS BEGIN IONS TITLE=CCMSLIB00016352489 PEPMASS=278.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN2CCCC2C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO4/c1-20-14-10-11(6-7-13(14)17)4-2-8-16-9-3-5-12(16)15(18)19/h2,4,6-7,10,12,17H,3,5,8-9H2,1H3,(H,18,19)/b4-2+ INCHIAUX=TUNIXFNHWDGVEV-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352489 SCANS=9462 50.016201 15315.412109 50.289558 12608.539062 51.024189 38861.929688 54.349541 11540.935547 62.41106 14712.171875 63.023979 15072.058594 69.298218 15565.400391 70.062447 23438.917969 70.065964 280093.71875 70.069527 30731.025391 77.039627 68919.171875 83.162148 14594.90918 91.055031 19687.341797 92.549232 55890.882812 95.049507 29880.146484 96.538513 16806.046875 100.076187 24932.337891 102.046783 52982.386719 103.048912 24163.572266 103.054604 1516794.125 106.989258 16732.267578 116.070877 3069719.75 128.070816 59002.769531 130.322891 22348.21875 131.017212 38369.011719 131.022888 60457.214844 131.028717 191633.109375 131.032898 142169.296875 131.04921 26747834.0 131.065567 159594.03125 131.069672 190945.0625 131.075394 60407.984375 131.092468 22394.521484 137.059662 18627.777344 149.059937 27871.660156 163.046799 76365.8125 163.075256 12873131.0 163.103943 82300.351562 232.133606 27609.992188 278.140228 89665.875 278.175934 27849.070312 278.211121 47055.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016352490 PEPMASS=278.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN2CCCC2C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO4/c1-20-14-10-11(6-7-13(14)17)4-2-8-16-9-3-5-12(16)15(18)19/h2,4,6-7,10,12,17H,3,5,8-9H2,1H3,(H,18,19)/b4-2+ INCHIAUX=TUNIXFNHWDGVEV-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352490 SCANS=9463 50.016171 15227.685547 51.021992 11630.02832 51.024101 31696.611328 63.023769 13168.837891 65.040009 6882.356934 70.061989 8479.384766 70.065918 285025.8125 70.069893 8402.167969 76.087601 7630.376465 77.038834 66812.0625 80.593948 7433.027832 91.055054 8597.375977 92.551453 8352.143555 95.049583 25768.824219 100.076523 19113.033203 101.335983 7765.445801 102.046097 41542.472656 103.054588 1375564.5 115.281853 8493.194336 116.070847 2953503.75 116.077148 50122.605469 128.070892 91370.015625 130.322495 8958.136719 131.005814 23564.148438 131.016983 21495.695312 131.022873 61273.269531 131.028549 167268.25 131.032837 102367.234375 131.049194 24259306.0 131.065475 174682.84375 131.069489 188488.90625 131.075729 60316.625 131.081238 33537.140625 131.087051 31505.273438 131.094254 10454.380859 131.097717 11980.805664 149.060196 15267.782227 163.015335 13074.151367 163.046555 65690.695312 163.075241 11001186.0 163.097321 57574.621094 163.103531 62424.820312 172.075317 11014.788086 178.395233 8746.517578 278.138855 37635.546875 278.212097 8720.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016352491 PEPMASS=300.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN2CCCC2C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO4/c1-20-14-10-11(6-7-13(14)17)4-2-8-16-9-3-5-12(16)15(18)19/h2,4,6-7,10,12,17H,3,5,8-9H2,1H3,(H,18,19)/b4-2+ INCHIAUX=TUNIXFNHWDGVEV-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352491 SCANS=9464 53.81012 11727.375977 62.0868 13081.131836 66.788834 15215.108398 69.416634 12633.173828 72.662163 13346.574219 77.039673 15576.381836 82.29113 15279.875977 92.047852 21613.707031 92.550003 90010.625 94.512733 16251.913086 96.456734 14325.477539 102.046898 16526.746094 103.054604 258585.265625 103.06115 18609.628906 104.500069 13953.580078 108.379639 15533.972656 131.04921 7203399.5 131.069519 51460.191406 136.036789 188609.96875 138.052475 1460226.75 150.052536 169814.765625 150.091614 14517.953125 163.075241 3320843.0 185.05722 5312802.0 203.067688 53185.03125 226.083557 44723.121094 242.025925 15522.173828 286.692841 14599.504883 300.120392 1821263.5 300.148132 30412.958984 300.253143 26159.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016352492 PEPMASS=300.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN2CCCC2C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO4/c1-20-14-10-11(6-7-13(14)17)4-2-8-16-9-3-5-12(16)15(18)19/h2,4,6-7,10,12,17H,3,5,8-9H2,1H3,(H,18,19)/b4-2+ INCHIAUX=TUNIXFNHWDGVEV-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352492 SCANS=9465 63.125961 2383.019775 68.896873 2129.229492 73.361229 2604.660156 73.481934 1992.288696 75.251663 2020.363037 76.956581 2266.472168 77.039413 2366.003174 77.058968 2213.934082 80.641891 2443.68335 87.217278 2682.451416 89.06028 19421.117188 89.669724 2449.946533 92.047974 3354.42334 92.547768 5182.873047 92.554176 10909.566406 103.054527 44643.351562 117.571068 2946.92749 121.064949 6231.990234 128.070511 16789.205078 129.361328 2612.702148 129.372757 2572.596436 130.287872 2192.820557 131.028641 9018.962891 131.049133 1256425.25 131.069351 8508.116211 133.085983 17772.255859 136.036804 34715.832031 136.677734 2889.021973 138.052399 271595.03125 143.512207 2993.517822 150.052567 33271.464844 151.075394 6124.308105 163.075165 595534.4375 164.070511 8815.454102 177.111938 6574.791992 185.057129 1015167.875 195.122971 4777.402344 203.067947 13678.617188 226.083466 14828.116211 235.344666 2396.199463 248.540161 2555.669678 254.283829 5832.90332 268.227875 8038.018066 283.17572 19598.607422 300.1203 367137.0 300.252258 24501.941406 300.28891 17435.332031 300.322906 4081.921387 END IONS BEGIN IONS TITLE=CCMSLIB00016352493 PEPMASS=367.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1O INCHI=InChI=1S/C21H22N2O4/c1-27-20-11-14(8-9-19(20)24)5-4-10-22-18(21(25)26)12-15-13-23-17-7-3-2-6-16(15)17/h2-9,11,13,18,22-24H,10,12H2,1H3,(H,25,26)/b5-4+ INCHIAUX=PXUZQBAKMCIMEJ-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352493 SCANS=9466 51.024021 3482.015869 53.78212 1987.971436 58.04678 2652.450195 61.426411 2401.408447 77.039124 3039.936523 92.551559 13027.818359 95.049248 2945.856445 103.054588 142989.28125 114.103073 4511.790527 131.028809 14604.111328 131.032883 12601.897461 131.049194 2154436.75 131.065659 11289.34375 131.069656 17439.158203 132.080658 4553.6875 137.059952 5699.108887 139.103882 7664.444336 144.08075 45905.851562 146.06012 43933.765625 158.093384 2952.972168 159.091629 8918.482422 163.075241 845445.75 170.060333 3316.682617 185.108643 14715.999023 188.052811 4929.370605 188.070511 272438.78125 205.097183 66924.3125 205.116318 4979.611816 217.097504 15143.53125 264.265442 3490.89209 336.87326 3150.605469 348.214966 4637.270508 350.136902 3388.192139 367.162567 5488.866211 367.31546 3123.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016352494 PEPMASS=344.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(Cc2ccc(O)cc2)C(=O)O)ccc1O INCHI=InChI=1S/C19H21NO5/c1-25-18-12-13(6-9-17(18)22)3-2-10-20-16(19(23)24)11-14-4-7-15(21)8-5-14/h2-9,12,16,20-22H,10-11H2,1H3,(H,23,24)/b3-2+ INCHIAUX=XBTMWKGLJVNGPS-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352494 SCANS=9467 50.016129 5755.568848 51.0242 37230.984375 51.19603 4608.70459 52.03204 4176.161133 53.039371 4921.873047 59.225979 4982.47168 63.023861 11710.707031 65.391983 4515.433105 67.949112 5339.384277 72.892967 5096.557129 77.038933 65776.015625 88.039917 79191.890625 91.055054 11136.766602 92.548927 5907.026855 92.553757 6972.964355 95.049507 42587.25 95.05497 7284.225098 102.046204 30001.021484 103.040558 8415.140625 103.054619 1705556.875 105.045097 12568.070312 107.049591 11097.517578 113.093071 5335.021973 115.053741 5488.92627 119.049423 8572.805664 123.044487 15097.197266 130.329559 9788.585938 131.011414 21291.765625 131.016647 24381.707031 131.022751 43077.242188 131.02861 132364.8125 131.032776 71458.867188 131.049194 19209410.0 131.065414 147049.109375 131.06958 141960.453125 131.075653 49390.03125 131.081329 22560.753906 131.087921 8167.984375 131.092285 14786.75293 133.064453 12342.625 136.075623 81784.460938 137.059357 9704.964844 147.044052 15643.560547 148.074097 6369.90332 149.059677 23723.775391 162.057907 89003.96875 163.046799 39856.980469 163.075256 6595387.0 163.097244 34679.148438 163.103821 42672.898438 165.054504 98134.359375 172.075928 13569.989258 182.081406 69977.171875 182.117172 53269.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016352495 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H21NO4/c1-10(2)14(15(18)19)16-8-4-5-11-6-7-12(17)13(9-11)20-3/h4-7,9-10,14,16-17H,8H2,1-3H3,(H,18,19)/b5-4+ INCHIAUX=ZLZWYSQHKFTAMM-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352495 SCANS=9468 51.023949 20208.716797 51.7001 10615.287109 54.69561 13872.853516 63.024021 12762.720703 69.979477 12977.833984 70.037193 67807.25 70.065826 119739.359375 72.081413 34648.085938 77.035461 12976.000977 77.039574 53753.261719 84.081367 4427195.0 87.878677 12792.953125 88.249893 14419.859375 92.548531 35376.507812 92.554466 30188.005859 95.049637 22150.738281 100.020416 16209.830078 102.037598 34318.566406 102.046677 33552.128906 103.054573 1365418.375 105.070183 424905.0625 109.065178 15960.060547 116.070793 285807.25 118.086327 83272.242188 122.036263 29761.275391 128.070908 140622.15625 130.031998 24906.390625 130.08609 37789.191406 131.006363 18574.84375 131.02858 117892.875 131.032654 68754.023438 131.049133 15093931.0 131.065384 99161.75 131.069595 96746.195312 131.075378 45353.851562 131.086884 17176.726562 132.052078 89670.039062 133.05574 73453.9375 133.064713 1847825.125 137.051086 27124.015625 137.059555 1801237.0 152.807327 15235.05957 154.086304 45875.605469 156.101608 20078.939453 156.907394 17512.419922 163.047165 25622.314453 163.075165 5034776.5 163.128433 14957.585938 164.078735 41564.0 165.09111 497037.71875 219.124557 34201.253906 220.133057 225546.96875 234.100113 57663.9375 234.14859 7669669.5 234.185928 36099.058594 234.197266 47761.296875 252.104691 69180.523438 280.020081 22625.140625 280.090057 159742.078125 280.103088 137202.296875 280.154022 30206554.0 280.203674 188232.28125 280.218262 186010.078125 280.236847 86029.539062 280.272278 42196.550781 280.296082 17588.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016352496 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H21NO4/c1-10(2)14(15(18)19)16-8-4-5-11-6-7-12(17)13(9-11)20-3/h4-7,9-10,14,16-17H,8H2,1-3H3,(H,18,19)/b5-4+ INCHIAUX=ZLZWYSQHKFTAMM-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352496 SCANS=9469 62.62027 7446.590332 70.03701 35223.378906 70.065857 49132.167969 77.040092 11785.891602 84.070793 13045.356445 84.081367 1930488.875 87.63446 10040.006836 92.548729 25596.234375 92.554916 19257.857422 96.425453 8808.466797 103.054604 117515.523438 105.070091 155791.421875 105.076637 13465.313477 116.070877 106933.226562 118.085907 15045.008789 126.278343 10147.378906 128.070572 73779.109375 131.049133 1424470.5 132.052109 48590.109375 133.054962 41692.792969 133.064713 753415.875 137.059601 737781.6875 154.086166 23326.626953 156.102325 16214.443359 163.075089 504603.75 164.078461 31105.96875 165.091278 203479.390625 219.124374 12738.669922 220.133499 64983.8125 234.100052 19820.691406 234.148575 3429307.25 265.131165 17460.03125 280.036224 17758.357422 280.153961 14980591.0 280.217896 101155.21875 280.236664 36560.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352497 PEPMASS=302.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H21NO4/c1-10(2)14(15(18)19)16-8-4-5-11-6-7-12(17)13(9-11)20-3/h4-7,9-10,14,16-17H,8H2,1-3H3,(H,18,19)/b5-4+ INCHIAUX=ZLZWYSQHKFTAMM-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch1_P1_B12.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352497 SCANS=9470 54.032909 5193.442383 57.87035 5946.53418 67.474907 6493.913574 75.278526 7993.091797 75.532562 12468.669922 78.424118 6486.787598 84.076309 8497.640625 84.08139 203903.96875 86.253166 7139.079102 92.547798 13002.739258 92.55378 13455.686523 94.063217 15611.411133 98.240288 6452.539551 100.282921 6434.287598 120.080513 9295.068359 131.049118 21072.029297 137.059677 74690.179688 163.075607 7678.066406 166.086105 23380.419922 173.057251 17900.849609 185.057404 12399.625977 187.062378 9729.136719 193.774963 7866.114746 228.974747 7088.753906 230.1147 11819.978516 234.147369 52044.914062 256.130554 227735.25 274.140686 128622.804688 302.063904 47655.582031 302.08017 40148.339844 302.135834 7408389.0 302.20697 50229.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016352498 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(C(=O)O)c2ccccc2)ccc1O INCHI=InChI=1S/C18H19NO4/c1-23-16-12-13(9-10-15(16)20)6-5-11-19-17(18(21)22)14-7-3-2-4-8-14/h2-10,12,17,19-20H,11H2,1H3,(H,21,22)/b6-5+ INCHIAUX=JLXOJCKWKJSBGZ-AATRIKPKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352498 SCANS=9471 51.024071 10412.206055 57.895 4964.081055 61.49794 5007.144531 63.02404 7582.807129 66.71743 5084.180176 69.651016 4474.657715 77.039528 20686.208984 86.060493 19814.507812 88.039932 18935.978516 91.055267 7580.819824 92.552513 11521.100586 95.049294 27027.867188 97.516876 6305.620605 102.046577 18901.240234 103.054543 926254.1875 104.071037 14130.501953 105.070137 6779.660156 107.049629 6873.160645 112.087242 12314.52832 115.293068 6052.569336 118.065102 35404.8125 123.044167 13652.297852 124.087738 8396.671875 131.011093 8768.648438 131.022797 17838.382812 131.028656 64177.574219 131.032639 44317.480469 131.049103 8819084.0 131.065353 53359.335938 131.069641 70214.804688 131.075226 23173.554688 131.081253 11127.855469 131.092239 9340.155273 132.065445 156290.96875 133.064728 23093.664062 135.04393 39212.375 136.076004 7717.680664 137.059525 300688.8125 138.063522 10824.62207 139.065445 6023.130371 143.04953 8548.6875 146.059845 96224.3125 149.059799 11414.000977 149.315277 5382.466309 152.070236 85245.132812 160.076187 14232.349609 161.058716 29183.443359 163.075104 2728858.5 164.070328 160009.828125 171.044403 30147.138672 173.058975 10930.03418 176.069504 6239.037109 178.086197 38523.742188 190.0858 20569.933594 203.069641 32168.492188 237.08992 10686.496094 247.076645 7062.507324 265.085175 96829.03125 270.159393 9272.220703 272.836914 6314.274414 278.144684 6191.739258 279.100281 7532.543457 285.110168 39820.347656 296.173187 12604.700195 297.111694 93025.507812 314.13858 117869.945312 314.184906 112317.4375 314.24469 6389.364746 314.339417 6774.924316 END IONS BEGIN IONS TITLE=CCMSLIB00016352499 PEPMASS=353.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C/c3ccc(O)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O3/c1-25-17-6-7-19-18(13-17)16(14-23-19)9-11-22-10-3-4-15-5-8-20(24)21(12-15)26-2/h3-8,12-14,22-24H,9-11H2,1-2H3/b4-3+ INCHIAUX=QLKIMWFMQPGBPI-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352499 SCANS=9472 51.02393 167769.25 53.039989 98602.429688 74.144821 89120.65625 77.03952 293081.125 83.361122 93300.5 90.509003 89051.023438 92.028976 99661.75 92.553757 227040.59375 92.655167 116677.953125 95.823051 90716.65625 102.046478 123808.007812 103.048927 81573.070312 103.054497 6462123.0 104.188133 96025.789062 122.81955 98581.648438 130.065277 380415.5 131.017181 203827.578125 131.028687 794359.25 131.032608 597572.1875 131.049042 103820208.0 131.065292 595935.625 131.069839 746239.4375 131.074966 331257.78125 131.092255 114538.765625 137.059494 1859657.0 143.073029 159795.5625 159.067734 1071966.5 160.075836 174987.859375 163.075027 40662252.0 163.102875 253347.203125 166.930496 109041.304688 174.059464 720479.5625 174.091064 115737096.0 174.122726 671166.0 176.106537 129036.226562 186.091263 1306383.625 191.117508 12374655.0 191.135376 279329.53125 200.106186 379514.78125 203.117722 1270226.625 212.105759 238270.046875 229.584595 121998.0625 321.132507 113046.054688 336.158569 4011361.0 353.18576 334964.125 360.585419 114577.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016352500 PEPMASS=353.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C/c3ccc(O)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O3/c1-25-17-6-7-19-18(13-17)16(14-23-19)9-11-22-10-3-4-15-5-8-20(24)21(12-15)26-2/h3-8,12-14,22-24H,9-11H2,1-2H3/b4-3+ INCHIAUX=QLKIMWFMQPGBPI-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:747 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352500 SCANS=9473 50.190868 20240.419922 54.239529 20461.730469 56.744339 22390.505859 60.04723 25912.210938 77.039574 41232.796875 92.181976 23938.890625 92.551857 71365.125 97.793129 24354.228516 103.048851 17429.152344 103.054527 1077589.25 109.293037 23498.958984 131.028717 118773.09375 131.049118 18308220.0 131.065399 100449.554688 131.069763 160148.296875 131.074905 40883.542969 137.059509 339358.15625 143.072952 27443.066406 159.067917 175961.96875 162.026016 25373.933594 163.075119 7442681.0 172.096436 45521.109375 174.091171 20413460.0 174.122635 124197.226562 176.106903 34620.746094 186.091415 205871.609375 191.117615 2310191.0 191.135529 66287.320312 200.106659 59884.058594 203.117523 148166.9375 336.118835 47777.640625 336.158691 786001.0 353.186859 84005.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016352501 PEPMASS=353.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC/C=C/c3ccc(O)c(OC)c3)c2c1 INCHI=InChI=1S/C21H24N2O3/c1-25-17-6-7-19-18(13-17)16(14-23-19)9-11-22-10-3-4-15-5-8-20(24)21(12-15)26-2/h3-8,12-14,22-24H,9-11H2,1-2H3/b4-3+ INCHIAUX=QLKIMWFMQPGBPI-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:4799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352501 SCANS=9474 64.00679 2747.76709 80.944252 2139.850098 81.014053 1954.822754 92.549248 3298.490479 103.054527 34720.03125 103.810562 2383.259766 107.345039 2106.015869 131.049072 425409.53125 137.05957 9610.644531 157.191452 2404.013184 159.066986 4713.036621 163.074966 53468.164062 171.914719 3157.290527 174.09111 384703.03125 186.09108 7828.274902 191.11824 4600.462891 200.106491 2358.437744 262.925873 2732.156494 291.194 5279.532715 335.218475 2772.454102 336.158417 8745.573242 353.150055 4393.995117 353.229309 46664.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016352502 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(=N)NCCCCN)ccc1O INCHI=InChI=1S/C15H24N4O2/c1-21-14-11-12(6-7-13(14)20)5-4-10-19-15(17)18-9-3-2-8-16/h4-7,11,20H,2-3,8-10,16H2,1H3,(H3,17,18,19)/b5-4+ INCHIAUX=TXIDBALEIIGSDY-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352502 SCANS=9475 51.023849 146794.203125 55.546261 82869.875 57.004669 107186.664062 57.568668 88213.171875 60.0564 1575357.0 62.276699 80889.75 62.83733 104597.054688 63.023949 87664.539062 72.081467 3439795.5 74.49987 104890.890625 77.03936 232838.125 77.536667 92240.789062 81.237633 113700.5625 92.5504 246364.65625 92.555557 107265.148438 95.049553 157485.859375 97.076302 227068.875 103.05452 2925329.0 114.10276 7201080.0 114.108932 94319.484375 122.601051 124461.664062 126.410454 108572.226562 131.007645 92974.617188 131.028702 586893.1875 131.032501 373976.75 131.049088 86618512.0 131.06514 557622.25 131.069458 685239.375 131.074814 218744.15625 131.129013 39514380.0 131.149368 311842.5625 143.128784 262282.96875 163.075073 47208792.0 163.102936 267691.90625 165.439621 106057.734375 293.196594 12663880.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352503 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCCNC(=N)N)ccc1O INCHI=InChI=1S/C15H24N4O2/c1-21-14-11-12(6-7-13(14)20)5-4-9-18-8-2-3-10-19-15(16)17/h4-7,11,18,20H,2-3,8-10H2,1H3,(H4,16,17,19)/b5-4+ INCHIAUX=KJJYMZDTOIVXRB-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352503 SCANS=9476 51.023849 146794.203125 55.546261 82869.875 57.004669 107186.664062 57.568668 88213.171875 60.0564 1575357.0 62.276699 80889.75 62.83733 104597.054688 63.023949 87664.539062 72.081467 3439795.5 74.49987 104890.890625 77.03936 232838.125 77.536667 92240.789062 81.237633 113700.5625 92.5504 246364.65625 92.555557 107265.148438 95.049553 157485.859375 97.076302 227068.875 103.05452 2925329.0 114.10276 7201080.0 114.108932 94319.484375 122.601051 124461.664062 126.410454 108572.226562 131.007645 92974.617188 131.028702 586893.1875 131.032501 373976.75 131.049088 86618512.0 131.06514 557622.25 131.069458 685239.375 131.074814 218744.15625 131.129013 39514380.0 131.149368 311842.5625 143.128784 262282.96875 163.075073 47208792.0 163.102936 267691.90625 165.439621 106057.734375 293.196594 12663880.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352504 PEPMASS=339.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCONC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C15H22N4O5/c1-23-13-9-10(4-5-12(13)20)3-2-7-18-11(14(21)22)6-8-24-19-15(16)17/h2-5,9,11,18,20H,6-8H2,1H3,(H,21,22)(H4,16,17,19)/b3-2+/t11-/m0/s1 INCHIAUX=IAORQIVVXMPKRW-VUDBWIFFSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352504 SCANS=9477 56.850948 2123.599854 58.065769 1912.128174 63.258049 1789.030396 87.213722 1830.109009 90.914902 2090.442871 91.85276 1827.939819 92.550751 4128.460938 99.824493 1957.55542 103.054573 2359.219971 114.102448 2270.985352 117.400673 1989.829224 131.048965 68321.117188 131.056595 1479.38208 144.08078 4115.723633 157.124496 2681.130859 160.062729 3369.088135 160.075439 50122.144531 163.074951 30149.439453 177.099335 14404.041016 191.977051 30022.769531 238.261551 2188.612061 321.208496 9887.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016352505 PEPMASS=361.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCONC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C15H22N4O5/c1-23-13-9-10(4-5-12(13)20)3-2-7-18-11(14(21)22)6-8-24-19-15(16)17/h2-5,9,11,18,20H,6-8H2,1H3,(H,21,22)(H4,16,17,19)/b3-2+/t11-/m0/s1 INCHIAUX=IAORQIVVXMPKRW-VUDBWIFFSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352505 SCANS=9478 50.01622 2686.669678 51.0242 3514.907471 53.097408 2587.089355 56.374229 2997.292969 61.300041 2847.357178 65.011803 6438.036621 72.595299 2878.680176 77.039307 4899.609863 78.633972 3039.556152 79.642258 2882.105957 81.030502 6929.43457 82.038063 4266.232422 92.54863 7375.538574 92.554619 5515.441406 97.014076 5315.937988 98.032967 74185.234375 101.555977 2885.222168 103.054482 96205.382812 105.070168 11378.413086 106.073883 3332.200928 106.934967 2926.270264 110.021431 20241.361328 111.029678 3335.128662 122.02153 5886.746094 124.036903 48704.058594 131.028732 13405.208008 131.049103 1822611.75 132.052475 30021.681641 134.032303 30382.556641 135.016495 5122.067383 139.047577 84289.101562 140.031677 184605.203125 148.033691 4257.34375 152.042984 58359.070312 153.074921 4568.066406 153.111145 4545.51123 163.075119 630873.6875 164.043152 7638.816895 164.078751 14618.212891 167.090195 13050.925781 180.006516 3711.533203 181.069382 268166.125 182.053497 635765.4375 185.039734 7840.510254 185.057114 785732.875 199.041901 22354.230469 199.079971 3190513.25 199.109756 12143.168945 199.118591 19261.126953 199.151962 3869.393311 203.068527 5168.623047 211.080383 12682.573242 226.083435 5447.192871 260.09964 6210.97168 298.151672 24244.041016 301.115234 5552.664062 343.136169 6345.129395 361.100403 5722.890625 361.147461 302444.125 361.271149 3881.597656 361.364624 36702.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016352506 PEPMASS=339.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(=N)NOCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C15H22N4O5/c1-23-13-9-10(4-5-12(13)20)3-2-7-18-15(17)19-24-8-6-11(16)14(21)22/h2-5,9,11,20H,6-8,16H2,1H3,(H,21,22)(H3,17,18,19)/b3-2+/t11-/m0/s1 INCHIAUX=RFPPEMFPRBBCID-VUDBWIFFSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1814 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352506 SCANS=9479 56.850948 2123.599854 58.065769 1912.128174 63.258049 1789.030396 87.213722 1830.109009 90.914902 2090.442871 91.85276 1827.939819 92.550751 4128.460938 99.824493 1957.55542 103.054573 2359.219971 114.102448 2270.985352 117.400673 1989.829224 131.048965 68321.117188 131.056595 1479.38208 144.08078 4115.723633 157.124496 2681.130859 160.062729 3369.088135 160.075439 50122.144531 163.074951 30149.439453 177.099335 14404.041016 191.977051 30022.769531 238.261551 2188.612061 321.208496 9887.34668 END IONS BEGIN IONS TITLE=CCMSLIB00016352507 PEPMASS=361.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(=N)NOCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C15H22N4O5/c1-23-13-9-10(4-5-12(13)20)3-2-7-18-15(17)19-24-8-6-11(16)14(21)22/h2-5,9,11,20H,6-8,16H2,1H3,(H,21,22)(H3,17,18,19)/b3-2+/t11-/m0/s1 INCHIAUX=RFPPEMFPRBBCID-VUDBWIFFSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352507 SCANS=9480 50.01622 2686.669678 51.0242 3514.907471 53.097408 2587.089355 56.374229 2997.292969 61.300041 2847.357178 65.011803 6438.036621 72.595299 2878.680176 77.039307 4899.609863 78.633972 3039.556152 79.642258 2882.105957 81.030502 6929.43457 82.038063 4266.232422 92.54863 7375.538574 92.554619 5515.441406 97.014076 5315.937988 98.032967 74185.234375 101.555977 2885.222168 103.054482 96205.382812 105.070168 11378.413086 106.073883 3332.200928 106.934967 2926.270264 110.021431 20241.361328 111.029678 3335.128662 122.02153 5886.746094 124.036903 48704.058594 131.028732 13405.208008 131.049103 1822611.75 132.052475 30021.681641 134.032303 30382.556641 135.016495 5122.067383 139.047577 84289.101562 140.031677 184605.203125 148.033691 4257.34375 152.042984 58359.070312 153.074921 4568.066406 153.111145 4545.51123 163.075119 630873.6875 164.043152 7638.816895 164.078751 14618.212891 167.090195 13050.925781 180.006516 3711.533203 181.069382 268166.125 182.053497 635765.4375 185.039734 7840.510254 185.057114 785732.875 199.041901 22354.230469 199.079971 3190513.25 199.109756 12143.168945 199.118591 19261.126953 199.151962 3869.393311 203.068527 5168.623047 211.080383 12682.573242 226.083435 5447.192871 260.09964 6210.97168 298.151672 24244.041016 301.115234 5552.664062 343.136169 6345.129395 361.100403 5722.890625 361.147461 302444.125 361.271149 3881.597656 361.364624 36702.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016352508 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2ccc(O)c(O)c2)ccc1O INCHI=InChI=1S/C18H21NO4/c1-23-18-12-13(5-7-16(18)21)3-2-9-19-10-8-14-4-6-15(20)17(22)11-14/h2-7,11-12,19-22H,8-10H2,1H3/b3-2+ INCHIAUX=RGNKAIMQSIJTHK-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352508 SCANS=9481 58.6922 2693.684326 61.839642 3155.238037 69.710571 3333.179199 77.039261 5054.860352 79.037216 6551.604004 79.054749 72630.375 83.060806 8137.792969 84.081329 4591.277344 91.054657 189257.359375 91.059242 2893.558594 91.662483 3265.587646 92.182297 3055.831787 92.548241 5886.541504 92.554283 8831.108398 95.049561 26220.037109 103.054298 6523.716309 105.063171 4029.329346 105.070053 58321.738281 106.06588 6161.508789 107.049347 317873.8125 120.080833 586252.8125 121.06469 7439.724609 131.049088 64296.039062 131.058304 6676.052734 132.057465 30037.550781 133.064636 400740.25 134.096237 67347.984375 134.232162 3542.929443 135.043869 1205304.0 135.065109 9139.291016 137.051117 5338.52002 137.059448 292934.0625 138.067337 6322.469238 139.074829 6365.84668 144.080475 5151.02002 148.075577 24962.576172 149.059402 25180.953125 150.054596 9230.765625 151.062637 158689.3125 151.074738 13344.147461 152.070312 10545.799805 153.054016 15829.978516 154.133392 16305.288086 159.173904 4634.535645 163.075317 29261.123047 164.071625 10643.313477 164.082886 327898.0625 164.103088 5359.055664 165.077087 4753.704102 165.090881 104535.15625 167.073669 3297.709229 167.085251 111057.109375 174.091019 10934.600586 178.08609 3510.993408 181.109177 6957.879395 182.117279 753019.9375 193.100296 7681.956543 195.080139 117800.5 195.098389 4977.189941 209.095688 11551.71582 213.090652 10073.162109 221.095764 89566.460938 225.090179 30947.685547 227.106064 221779.9375 235.111084 11201.427734 238.121918 17343.414062 253.121704 23599.222656 270.148285 816230.125 276.170441 6043.992676 277.173309 136400.28125 288.187622 5646.669922 289.190918 51473.347656 293.857941 3782.615967 298.144073 20878.03125 316.153595 2970176.0 316.231293 18876.648438 316.250061 5727.15918 316.273621 4833.056152 END IONS BEGIN IONS TITLE=CCMSLIB00016352509 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCC(=O)O)ccc1O INCHI=InChI=1S/C14H19NO4/c1-19-13-10-11(6-7-12(13)16)4-2-8-15-9-3-5-14(17)18/h2,4,6-7,10,15-16H,3,5,8-9H2,1H3,(H,17,18)/b4-2+ INCHIAUX=IJWFLOHBULKRTF-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352509 SCANS=9482 50.01627 21807.818359 50.971291 17487.431641 51.02198 20259.423828 51.024101 58848.816406 54.191422 17658.039062 55.465481 16999.525391 62.966068 22100.365234 63.023781 46649.539062 69.034103 49300.542969 77.038803 108981.546875 83.060867 159064.03125 86.060593 312201.375 87.044571 1014185.5 87.049896 46316.867188 92.549477 93772.1875 92.555656 30461.283203 95.049026 30451.849609 95.060898 44999.800781 98.06028 55974.234375 98.193489 21282.761719 102.046608 57429.121094 103.054489 2141330.75 103.06443 28998.216797 104.070877 4157085.75 105.070068 348001.71875 106.073402 415278.40625 110.986923 21229.970703 111.718788 18480.201172 116.070702 44333.570312 120.975304 21548.798828 130.322678 39199.425781 131.011108 47200.324219 131.022812 102193.242188 131.028519 246427.734375 131.032776 193672.4375 131.049072 38574424.0 131.065445 250984.078125 131.069473 299360.90625 131.075317 86769.921875 131.081039 69567.367188 131.092911 42694.339844 131.781723 22195.992188 137.059174 38180.332031 144.065582 29159.271484 146.096252 36114.554688 147.099472 49994.679688 163.046371 105077.585938 163.075058 16173925.0 163.103348 98732.734375 165.731979 23542.914062 184.205902 52621.9375 220.152832 29020.089844 222.130661 72451.335938 243.685303 21038.121094 248.145111 29855.091797 266.15744 846115.75 266.258453 743428.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352510 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCC(=O)O)ccc1O INCHI=InChI=1S/C14H19NO4/c1-19-13-10-11(6-7-12(13)16)4-2-8-15-9-3-5-14(17)18/h2,4,6-7,10,15-16H,3,5,8-9H2,1H3,(H,17,18)/b4-2+ INCHIAUX=IJWFLOHBULKRTF-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352510 SCANS=9483 51.02396 47949.328125 56.721512 19265.087891 57.736759 21736.326172 63.023781 31318.359375 64.26342 19569.089844 68.243156 19444.142578 69.033981 35001.957031 71.972519 22505.574219 74.469627 23985.314453 76.697403 23108.445312 77.039658 95783.96875 86.060493 293774.6875 87.044571 835956.5 87.049919 42239.839844 92.553017 102034.632812 95.049454 29288.505859 102.046211 38884.480469 103.048988 19496.164062 103.054489 1805763.25 104.063408 25157.984375 104.070869 3486452.5 107.049187 39102.695312 112.587471 22056.662109 131.022949 89032.757812 131.02861 248379.15625 131.032791 210969.96875 131.049042 32598530.0 131.065445 155110.34375 131.069595 245877.359375 131.075409 65025.21875 131.08699 49107.039062 148.051971 22924.419922 163.046417 86295.210938 163.075027 13508316.0 163.103683 81196.078125 177.877029 22165.556641 205.927719 26496.681641 213.794159 23761.232422 266.25827 104544.023438 281.245117 28744.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016352511 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCCC(=O)O)ccc1O INCHI=InChI=1S/C14H19NO4/c1-19-13-10-11(6-7-12(13)16)4-2-8-15-9-3-5-14(17)18/h2,4,6-7,10,15-16H,3,5,8-9H2,1H3,(H,17,18)/b4-2+ INCHIAUX=IJWFLOHBULKRTF-DUXPYHPUSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352511 SCANS=9484 50.01619 33812.582031 51.024158 117174.632812 59.05003 20098.369141 62.016331 21750.402344 63.0238 52937.578125 69.034187 57778.511719 77.038811 219114.40625 86.060547 720564.875 87.044579 1765326.0 91.055382 28722.300781 92.550133 50913.332031 95.049629 68144.945312 102.046577 103947.148438 103.048851 59676.085938 103.054527 4062034.25 104.056633 41339.738281 104.070923 7898608.5 105.070107 441616.8125 106.073517 473403.90625 107.049431 30262.828125 130.326126 38815.816406 131.01059 91302.507812 131.022659 175224.9375 131.028671 544547.3125 131.032883 388277.71875 131.049118 70446960.0 131.065491 382256.90625 131.069626 439781.21875 131.075562 172581.46875 131.081696 83355.59375 131.093491 63933.019531 131.778793 42374.59375 147.100098 69764.335938 163.022247 49941.847656 163.047028 221421.015625 163.064194 392405.1875 163.075134 29462074.0 199.905243 25338.875 222.131317 63393.140625 259.072083 26811.316406 266.157654 1017645.1875 266.258575 43920.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016352512 PEPMASS=274.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C15H19N3O2/c1-20-15-9-12(4-5-14(15)19)3-2-7-16-8-6-13-10-17-11-18-13/h2-5,9-11,16,19H,6-8H2,1H3,(H,17,18)/b3-2+ INCHIAUX=HQBJQVQAQKZYIT-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352512 SCANS=9485 51.02401 3948.295898 52.301079 2132.633545 68.200737 2588.644775 70.70713 2436.640869 76.051537 2592.884521 77.039459 5270.830566 83.060867 7521.639648 85.331146 2986.020996 87.753487 2580.936035 92.553337 14213.981445 95.060753 138979.015625 102.046288 4524.127441 103.054573 95610.734375 103.060242 1689.737061 105.069748 4063.757324 112.087143 1467397.125 112.103302 9581.397461 112.117477 3111.156982 116.78553 2447.282227 124.077904 6491.185059 124.086983 126490.320312 131.005905 3245.012939 131.028595 14639.72168 131.032669 9472.133789 131.049088 2235435.75 131.065369 16037.407227 131.069336 15844.975586 131.075287 6607.719727 137.059784 9351.677734 138.10202 3313.785645 162.013794 8298.695312 163.075089 942183.875 163.102997 4870.936523 181.600586 3686.767822 192.10141 3408.815674 205.738632 3153.952393 206.0392 19141.550781 274.088287 5907.006836 274.154633 94724.21875 274.254761 16411.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016352513 PEPMASS=274.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C15H19N3O2/c1-20-15-9-12(4-5-14(15)19)3-2-7-16-8-6-13-10-17-11-18-13/h2-5,9-11,16,19H,6-8H2,1H3,(H,17,18)/b3-2+ INCHIAUX=HQBJQVQAQKZYIT-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352513 SCANS=9486 77.039467 180244.21875 83.061043 411187.53125 92.548882 333521.125 92.554047 289237.21875 92.70932 171774.5625 95.060707 6492184.5 103.054489 5269220.0 103.665268 195303.453125 104.992531 422330.125 112.087112 68705616.0 112.102982 378318.15625 118.261971 151527.84375 124.086838 305347.3125 131.028381 830066.8125 131.0327 571732.6875 131.049042 115400976.0 131.065399 761985.8125 131.069305 778612.125 146.018585 640135.25 163.075027 60101652.0 163.103012 378958.28125 190.811615 169215.046875 206.039825 906238.6875 241.442535 213759.109375 274.154724 513439.875 279.240417 215981.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016352514 PEPMASS=274.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C15H19N3O2/c1-20-15-9-12(4-5-14(15)19)3-2-7-16-8-6-13-10-17-11-18-13/h2-5,9-11,16,19H,6-8H2,1H3,(H,17,18)/b3-2+ INCHIAUX=HQBJQVQAQKZYIT-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:4836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352514 SCANS=9487 53.353119 1806.402832 82.80883 1674.745728 90.65451 1805.182739 92.549629 5744.03418 105.070084 8074.510742 106.086853 2453.264648 110.543266 1847.519775 111.473129 1825.855103 112.086998 11375.915039 131.049286 17846.447266 163.07576 9328.999023 163.70607 2369.549072 223.981628 2271.055176 274.251221 35347.910156 274.274506 36156.617188 283.372009 2256.392334 END IONS BEGIN IONS TITLE=CCMSLIB00016352515 PEPMASS=296.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C15H19N3O2/c1-20-15-9-12(4-5-14(15)19)3-2-7-16-8-6-13-10-17-11-18-13/h2-5,9-11,16,19H,6-8H2,1H3,(H,17,18)/b3-2+ INCHIAUX=HQBJQVQAQKZYIT-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352515 SCANS=9488 50.323601 1800.590942 74.033188 3804.337646 81.373329 2040.319336 83.060928 12015.426758 86.591293 2157.842285 90.977127 12943.494141 91.979988 3256.531738 92.550743 2996.451416 95.06086 5595.818359 100.075928 11696.469727 100.107391 1847.783936 100.112389 20072.75 105.070061 2934.98877 112.087402 3038.515625 124.078041 4186.150391 124.086937 73741.726562 128.070007 7228.895508 131.048523 4716.629395 132.05278 4801.709961 133.064407 20093.847656 134.059052 4426.067383 134.06868 73322.234375 137.059341 14661.15918 158.963577 4903.525879 159.966751 6961.837402 161.058456 2756.362305 162.309784 2568.261719 165.090927 4388.332031 171.173676 5463.697754 185.057007 145869.984375 185.070358 2141.824951 185.073868 5361.09082 214.178909 5389.45166 226.084351 2908.812988 246.195435 5966.0 250.142197 9477.742188 250.179581 70712.070312 264.242645 56577.933594 296.099426 6114.691406 296.135925 874006.375 296.185364 63921.417969 296.233643 27612.880859 296.268372 239482.21875 296.296265 3330.913818 296.303375 4207.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016352516 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C17H26N4O4/c1-25-15-11-12(7-8-14(15)22)5-4-10-20-13(16(23)24)6-2-3-9-21-17(18)19/h4-5,7-8,11,13,20,22H,2-3,6,9-10H2,1H3,(H,23,24)(H4,18,19,21)/b5-4+/t13-/m0/s1 INCHIAUX=NNWUXUNARACWQW-IHVVCDCBSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352516 SCANS=9489 52.938969 1892.337769 62.991692 2024.216553 67.479156 2144.836182 71.982887 3517.092773 84.081413 10291.43457 84.242813 2358.413086 85.019012 3082.701416 86.097 2902.938477 90.977272 31615.566406 92.549583 4951.458984 92.554817 3217.041016 103.054626 15273.387695 125.740417 2600.98877 126.102852 10937.654297 130.086136 18517.275391 131.049179 408273.90625 135.956772 2548.087402 136.555893 2441.000732 138.890579 2672.770264 140.651627 2492.249756 143.751587 2849.404297 144.113129 69935.0 147.112427 3175.905762 158.964188 26300.914062 163.075211 203606.828125 172.107574 26472.40625 176.03508 519625.15625 176.066727 5117.652832 188.127426 4736.796875 189.134491 553241.9375 189.162949 3150.080811 189.170197 8684.917969 195.692291 2533.203369 198.017029 689323.25 201.132202 3921.244629 216.027832 7146.650879 226.951965 3493.887939 312.086975 8017.877441 351.062714 11924.824219 351.202637 62593.71875 351.356293 4113.070312 369.681854 2772.006348 END IONS BEGIN IONS TITLE=CCMSLIB00016352517 PEPMASS=373.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C17H26N4O4/c1-25-15-11-12(7-8-14(15)22)5-4-10-20-13(16(23)24)6-2-3-9-21-17(18)19/h4-5,7-8,11,13,20,22H,2-3,6,9-10H2,1H3,(H,23,24)(H4,18,19,21)/b5-4+/t13-/m0/s1 INCHIAUX=NNWUXUNARACWQW-IHVVCDCBSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352517 SCANS=9490 51.024059 3895.014404 52.778271 5268.563477 56.443699 4095.495361 59.712639 3170.917236 68.523109 3858.762207 73.4216 3802.523926 77.039093 4978.169434 88.752502 3669.116211 90.977211 5879.195312 92.551178 10425.389648 100.932503 3425.532471 103.054466 79070.75 131.028595 11729.708008 131.049088 1672838.625 131.069534 12644.063477 131.129074 5563.458008 148.034409 5704.206055 149.068542 25908.060547 149.618683 4867.60791 150.05249 39321.609375 150.100006 8933.366211 151.083847 35874.46875 152.068207 64693.753906 163.075119 628496.25 166.094849 233440.3125 169.094574 27609.839844 169.985519 5694.754395 170.020676 4683.422363 175.095291 12468.736328 176.079193 302573.8125 177.062988 35365.867188 179.126297 18017.148438 184.731079 4620.711426 185.057114 362869.6875 192.073975 4555.755859 193.092209 3563.611572 193.105835 177095.828125 194.089813 255142.5 211.074509 24413.574219 211.116257 3646092.75 211.148499 17226.072266 211.158249 23816.230469 219.756577 4073.18042 223.116409 16636.189453 229.125137 5465.030273 311.182434 11684.185547 332.052765 37412.8125 332.089081 14920.27832 332.18573 5636.979004 373.138306 8538.235352 373.183899 168922.359375 373.230499 7821.563477 END IONS BEGIN IONS TITLE=CCMSLIB00016352518 PEPMASS=351.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(=N)NCCCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C17H26N4O4/c1-25-15-11-12(7-8-14(15)22)5-4-10-21-17(19)20-9-3-2-6-13(18)16(23)24/h4-5,7-8,11,13,22H,2-3,6,9-10,18H2,1H3,(H,23,24)(H3,19,20,21)/b5-4+/t13-/m0/s1 INCHIAUX=BJGZBBRLLCNJOF-IHVVCDCBSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352518 SCANS=9491 52.938969 1892.337769 62.991692 2024.216553 67.479156 2144.836182 71.982887 3517.092773 84.081413 10291.43457 84.242813 2358.413086 85.019012 3082.701416 86.097 2902.938477 90.977272 31615.566406 92.549583 4951.458984 92.554817 3217.041016 103.054626 15273.387695 125.740417 2600.98877 126.102852 10937.654297 130.086136 18517.275391 131.049179 408273.90625 135.956772 2548.087402 136.555893 2441.000732 138.890579 2672.770264 140.651627 2492.249756 143.751587 2849.404297 144.113129 69935.0 147.112427 3175.905762 158.964188 26300.914062 163.075211 203606.828125 172.107574 26472.40625 176.03508 519625.15625 176.066727 5117.652832 188.127426 4736.796875 189.134491 553241.9375 189.162949 3150.080811 189.170197 8684.917969 195.692291 2533.203369 198.017029 689323.25 201.132202 3921.244629 216.027832 7146.650879 226.951965 3493.887939 312.086975 8017.877441 351.062714 11924.824219 351.202637 62593.71875 351.356293 4113.070312 369.681854 2772.006348 END IONS BEGIN IONS TITLE=CCMSLIB00016352519 PEPMASS=373.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(=N)NCCCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C17H26N4O4/c1-25-15-11-12(7-8-14(15)22)5-4-10-21-17(19)20-9-3-2-6-13(18)16(23)24/h4-5,7-8,11,13,22H,2-3,6,9-10,18H2,1H3,(H,23,24)(H3,19,20,21)/b5-4+/t13-/m0/s1 INCHIAUX=BJGZBBRLLCNJOF-IHVVCDCBSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352519 SCANS=9492 51.024059 3895.014404 52.778271 5268.563477 56.443699 4095.495361 59.712639 3170.917236 68.523109 3858.762207 73.4216 3802.523926 77.039093 4978.169434 88.752502 3669.116211 90.977211 5879.195312 92.551178 10425.389648 100.932503 3425.532471 103.054466 79070.75 131.028595 11729.708008 131.049088 1672838.625 131.069534 12644.063477 131.129074 5563.458008 148.034409 5704.206055 149.068542 25908.060547 149.618683 4867.60791 150.05249 39321.609375 150.100006 8933.366211 151.083847 35874.46875 152.068207 64693.753906 163.075119 628496.25 166.094849 233440.3125 169.094574 27609.839844 169.985519 5694.754395 170.020676 4683.422363 175.095291 12468.736328 176.079193 302573.8125 177.062988 35365.867188 179.126297 18017.148438 184.731079 4620.711426 185.057114 362869.6875 192.073975 4555.755859 193.092209 3563.611572 193.105835 177095.828125 194.089813 255142.5 211.074509 24413.574219 211.116257 3646092.75 211.148499 17226.072266 211.158249 23816.230469 219.756577 4073.18042 223.116409 16636.189453 229.125137 5465.030273 311.182434 11684.185547 332.052765 37412.8125 332.089081 14920.27832 332.18573 5636.979004 373.138306 8538.235352 373.183899 168922.359375 373.230499 7821.563477 END IONS BEGIN IONS TITLE=CCMSLIB00016352520 PEPMASS=294.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN2CC(O)CC2C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO5/c1-21-14-7-10(4-5-13(14)18)3-2-6-16-9-11(17)8-12(16)15(19)20/h2-5,7,11-12,17-18H,6,8-9H2,1H3,(H,19,20)/b3-2+ INCHIAUX=XSCJWENPWOHJSM-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352520 SCANS=9493 51.023979 10552.833008 60.06686 5129.36377 68.050133 14485.176758 68.689667 6264.077637 71.98288 15045.551758 74.636383 6091.350098 77.03965 22440.828125 86.015327 10707.49707 86.060547 118075.640625 90.976967 20566.59375 92.552078 28345.546875 103.054466 357202.96875 104.992523 10445.624023 120.327232 7466.214355 131.01709 11020.017578 131.028656 45437.886719 131.032654 29446.007812 131.049057 6410349.5 131.065308 41737.894531 131.069473 47656.949219 131.075287 17565.792969 131.086823 8561.702148 132.065384 1101398.375 158.962067 7398.216309 163.075043 3094158.25 163.102905 16197.674805 185.057556 14550.352539 226.047791 15645.783203 294.238068 8886.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016352521 PEPMASS=316.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN2CC(O)CC2C(=O)O)ccc1O INCHI=InChI=1S/C15H19NO5/c1-21-14-7-10(4-5-13(14)18)3-2-6-16-9-11(17)8-12(16)15(19)20/h2-5,7,11-12,17-18H,6,8-9H2,1H3,(H,19,20)/b3-2+ INCHIAUX=XSCJWENPWOHJSM-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352521 SCANS=9494 53.105801 5200.455078 54.628891 3479.129395 71.949638 4354.907227 71.982727 139459.265625 77.039421 6388.817871 86.015327 82289.757812 90.977203 16199.699219 92.553436 6416.054199 103.054451 73546.8125 104.992363 8212.505859 105.070007 7128.263184 108.04216 10118.077148 131.02861 12456.335938 131.049042 1951958.25 131.069519 15289.980469 134.096329 16221.493164 135.043777 11139.186523 137.059464 104753.5 144.020111 50605.09375 151.075302 20326.712891 152.031738 35127.621094 154.001785 6368.427734 154.04715 432748.34375 154.086121 39758.320312 154.13385 6172.044922 163.075043 1088803.5 166.04744 31276.611328 172.979385 8441.548828 185.057037 1729695.375 185.091248 14184.832031 202.99472 27485.052734 203.067566 12841.599609 211.796188 6294.684082 212.007278 5943.247559 226.083939 17413.212891 270.145905 5941.293457 316.115082 307935.34375 316.151764 23062.712891 318.228729 5185.230957 331.335663 7088.064941 END IONS BEGIN IONS TITLE=CCMSLIB00016352522 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CC(C)C)C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO4/c1-11(2)9-13(16(19)20)17-8-4-5-12-6-7-14(18)15(10-12)21-3/h4-7,10-11,13,17-18H,8-9H2,1-3H3,(H,19,20)/b5-4+ INCHIAUX=KJPLXKHPUXOCAO-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352522 SCANS=9495 51.02203 10831.87207 51.024139 24665.882812 55.99017 5043.385742 63.023991 8294.34082 77.038933 39626.078125 86.096901 30718.378906 86.91098 6804.316406 92.552002 27035.945312 95.0495 27832.294922 102.046463 19763.779297 103.05452 1341258.625 114.405708 5973.172852 130.324982 6751.503906 131.004425 11926.487305 131.022705 24583.490234 131.028412 80662.039062 131.032593 44151.695312 131.049088 12293819.0 131.065308 95724.054688 131.069366 90115.476562 131.075211 33062.84375 131.087723 18657.964844 132.10202 36784.371094 148.223282 6874.175781 154.333878 6171.37207 163.075073 4023080.75 163.102753 25173.222656 174.090454 9546.999023 251.173325 8889.545898 263.883667 6393.27002 END IONS BEGIN IONS TITLE=CCMSLIB00016352523 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNC(CC(C)C)C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO4/c1-11(2)9-13(16(19)20)17-8-4-5-12-6-7-14(18)15(10-12)21-3/h4-7,10-11,13,17-18H,8-9H2,1-3H3,(H,19,20)/b5-4+ INCHIAUX=KJPLXKHPUXOCAO-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:941 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352523 SCANS=9496 51.023991 3467.199463 60.669571 2799.263916 69.070618 6896.409668 70.065857 2268.162598 74.898323 2362.872314 77.039467 5130.796387 79.054817 4819.493652 87.044678 4643.214355 92.553802 5995.185059 96.080963 6062.431641 97.065231 4812.580078 98.060654 14135.589844 102.046089 3035.835938 103.054466 105470.40625 105.069946 3323.981445 114.083397 4073.713379 114.091507 114304.40625 114.099663 2807.364746 115.075439 21081.582031 116.070686 3151.167969 131.005615 2839.287842 131.017014 3502.678223 131.028687 17312.941406 131.032593 10955.232422 131.049072 2181431.5 131.065277 16215.845703 131.069397 13801.916016 131.075302 5745.776855 131.087051 3385.572754 132.101807 647393.125 132.900543 3005.865723 134.096817 2674.646484 137.059601 37216.433594 159.080566 18728.480469 163.075073 1046768.25 191.106293 34220.839844 267.220032 2705.764404 294.07782 2850.221436 294.169617 94056.007812 294.316376 9040.825195 END IONS BEGIN IONS TITLE=CCMSLIB00016352524 PEPMASS=302.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN(C)CCS(=O)(=O)O)ccc1O INCHI=InChI=1S/C13H19NO5S/c1-14(8-9-20(16,17)18)7-3-4-11-5-6-12(15)13(10-11)19-2/h3-6,10,15H,7-9H2,1-2H3,(H,16,17,18)/b4-3+ INCHIAUX=LJOURPJTDZROGT-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352524 SCANS=9497 50.016201 2758.063721 51.023979 5775.421875 52.23085 2455.614746 63.02404 3383.427734 65.705437 2276.044189 75.390518 2371.591797 77.03952 10416.136719 92.549271 3448.128174 94.113487 2761.304688 95.049507 10077.167969 102.046822 6344.607422 103.054482 309848.78125 106.049057 6902.361816 121.064743 19143.949219 131.011246 5015.4375 131.022629 7840.250488 131.028549 28107.685547 131.032532 16119.833984 131.049072 3931689.0 131.065201 28476.90625 131.069504 28924.822266 131.075211 11178.762695 131.081085 5320.980469 131.09227 4747.719727 133.064026 5138.79541 137.059311 7995.322266 140.037231 38936.230469 140.117767 21726.259766 149.059677 4725.811035 152.037704 3769.343262 163.075058 1326270.0 163.10289 7251.269043 182.11705 5130.421387 190.092575 3051.402344 192.001587 2899.92749 205.324005 2993.587402 215.168396 2863.012207 256.114624 3961.515381 302.123047 14487.211914 302.178284 22820.935547 302.267853 10496.584961 END IONS BEGIN IONS TITLE=CCMSLIB00016352525 PEPMASS=324.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN(C)CCS(=O)(=O)O)ccc1O INCHI=InChI=1S/C13H19NO5S/c1-14(8-9-20(16,17)18)7-3-4-11-5-6-12(15)13(10-11)19-2/h3-6,10,15H,7-9H2,1-2H3,(H,16,17,18)/b4-3+ INCHIAUX=LJOURPJTDZROGT-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352525 SCANS=9498 52.10936 36356.683594 54.799519 38808.542969 59.000099 32817.839844 63.29213 43611.140625 74.972549 37684.976562 88.685921 39098.636719 92.551323 177750.296875 103.054497 756582.1875 103.105026 46673.65625 118.657997 46044.523438 126.447113 45291.316406 127.79554 39027.859375 130.977524 105938.6875 131.049057 14532535.0 145.679428 49436.882812 150.77449 42264.003906 161.990936 303513.3125 161.997681 164170.640625 162.019257 42094980.0 162.047272 289155.6875 163.075012 6336305.5 163.167557 46541.871094 167.055222 47829.402344 174.019684 44667.898438 180.029678 223672.828125 185.056961 2090769.625 324.08606 156946.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352526 PEPMASS=319.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN(C)CCS(=O)(=O)O)ccc1O INCHI=InChI=1S/C13H19NO5S/c1-14(8-9-20(16,17)18)7-3-4-11-5-6-12(15)13(10-11)19-2/h3-6,10,15H,7-9H2,1-2H3,(H,16,17,18)/b4-3+ INCHIAUX=LJOURPJTDZROGT-ONEGZZNKSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352526 SCANS=9499 50.01606 21812.257812 51.022049 19671.314453 51.024189 63964.164062 51.32185 16850.244141 54.90596 17543.824219 56.300652 19035.208984 56.521919 17238.470703 62.016151 19226.037109 63.023979 26349.505859 70.342468 18047.640625 77.035591 25776.96875 77.039581 91873.21875 84.787758 27065.859375 91.055008 28062.636719 92.549797 135423.0625 92.556 48670.40625 95.049263 27488.566406 98.711281 21303.375 101.795898 21508.425781 102.04641 49571.960938 103.048668 22196.945312 103.054443 1414211.875 107.607307 23313.017578 131.011566 46397.46875 131.022369 94689.0 131.028641 253604.625 131.032608 180008.09375 131.049072 36152784.0 131.065292 230567.546875 131.069565 298959.125 131.081192 59741.214844 131.0923 47548.289062 140.037247 320960.71875 152.037308 36142.148438 163.022522 50045.753906 163.038055 75002.296875 163.046463 166922.40625 163.052872 119032.820312 163.075058 29539434.0 163.103409 185136.96875 163.119095 39926.785156 319.174835 48791.960938 328.272339 25792.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016352527 PEPMASS=324.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)ccc1O INCHI=InChI=1S/C16H21NO6/c1-10(23-11(2)18)15(16(20)21)17-8-4-5-12-6-7-13(19)14(9-12)22-3/h4-7,9-10,15,17,19H,8H2,1-3H3,(H,20,21)/b5-4+/t10-,15+/m1/s1 INCHIAUX=VDPDXVUEWXLAET-TXYLHXBASA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352527 SCANS=9500 50.016281 3335.227295 51.023998 5266.363281 63.02383 3764.736572 77.039543 12532.853516 85.891151 2384.775635 95.049599 8393.042969 102.046822 7969.402344 102.055321 11990.875 103.048988 4721.203125 103.054512 341087.03125 105.045059 3542.74585 105.069939 19517.023438 106.073532 16620.396484 131.005676 3755.411133 131.022964 8536.918945 131.028656 31049.169922 131.032806 24118.34375 131.049072 3759415.75 131.065491 17322.132812 131.069656 24280.474609 131.075287 8424.530273 131.087402 4776.613281 132.05249 7443.367676 138.384338 3059.060791 144.065979 5131.32373 144.080673 18257.037109 145.083939 20585.617188 149.059799 4287.921387 150.79068 2619.793457 161.106781 5917.624512 162.076431 6700.67334 162.109711 4675.084961 163.047333 7628.069824 163.075058 1350303.875 188.171967 2917.681396 205.105576 3659.147217 213.090652 3533.699951 324.162079 43801.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016352528 PEPMASS=324.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)ccc1O INCHI=InChI=1S/C16H21NO6/c1-10(23-11(2)18)15(16(20)21)17-8-4-5-12-6-7-13(19)14(9-12)22-3/h4-7,9-10,15,17,19H,8H2,1-3H3,(H,20,21)/b5-4+/t10-,15+/m1/s1 INCHIAUX=VDPDXVUEWXLAET-TXYLHXBASA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352528 SCANS=9501 51.024071 9208.625977 52.208988 4057.718262 55.82869 3841.968262 58.3904 4358.28418 60.85104 4222.549316 67.054443 4183.419434 72.069458 4167.407227 77.039513 13153.451172 78.042732 6475.491211 81.156013 4215.066406 92.550453 7811.958496 95.049362 4999.59082 102.046509 7978.251953 102.055397 7549.847168 103.054527 310410.6875 104.0578 94683.164062 105.07032 6790.922852 109.377121 4863.892578 110.408951 4684.620605 113.760986 4976.13623 114.368446 5181.789062 115.054169 5823.071289 120.315819 4903.311523 122.09697 6337.646484 130.064911 5816.442871 130.519547 4663.746582 131.028656 29754.576172 131.032639 19692.341797 131.049072 4033338.0 131.065399 23898.818359 131.069458 33303.523438 131.081406 7089.668945 132.052383 1836091.625 132.072876 13281.889648 137.059555 24278.642578 138.063156 14973.610352 144.080612 1275760.375 144.104095 8185.184082 145.084106 1249939.0 156.081039 8244.357422 161.093399 10280.041016 161.107071 268500.53125 161.121201 5961.26709 162.110718 252944.453125 163.075058 1506190.375 164.078522 830622.0 183.650146 4664.217285 264.471649 5814.837891 292.118683 5828.462402 307.151611 66584.070312 325.667175 5111.306641 328.358337 5192.812012 END IONS BEGIN IONS TITLE=CCMSLIB00016352529 PEPMASS=382.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C18H23NO8/c1-26-15-11-12(4-5-14(15)20)3-2-9-19-13(18(24)25)8-10-27-17(23)7-6-16(21)22/h2-5,11,13,19-20H,6-10H2,1H3,(H,21,22)(H,24,25)/b3-2+/t13-/m0/s1 INCHIAUX=QRPZQRVTQNILJH-IBUXWKBASA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352529 SCANS=9502 50.476398 5803.524902 51.023899 11148.297852 55.413811 5951.668457 56.05032 35885.410156 60.352901 7869.762695 63.024052 6219.373535 63.68988 8261.56543 66.397408 6438.751953 74.024361 23592.152344 74.060677 113108.289062 77.039421 15300.166992 81.416702 8375.5625 84.045113 12898.136719 85.02877 7268.97998 86.775459 7806.410645 92.551613 29891.396484 95.049187 10631.054688 101.023689 70075.023438 102.055267 847196.875 102.314163 8148.211914 103.054497 324626.6875 120.06562 339808.8125 123.34687 6979.252441 129.375824 8448.857422 131.028671 42764.835938 131.032669 31102.949219 131.049057 5956915.0 131.065292 39678.550781 131.069443 43703.070312 135.053696 7920.793457 143.10231 7606.4375 157.637634 7560.420898 163.075073 2653479.5 163.102982 14273.678711 171.769943 7611.90332 174.075882 20570.175781 184.059921 52626.78125 202.070557 82544.882812 220.081161 2119861.0 220.124985 12209.555664 264.133179 7955.796387 290.334991 7544.623047 364.816895 8863.626953 382.178162 8601.518555 END IONS BEGIN IONS TITLE=CCMSLIB00016352530 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2ccccc2)ccc1O INCHI=InChI=1S/C18H21NO2/c1-21-18-14-16(9-10-17(18)20)8-5-12-19-13-11-15-6-3-2-4-7-15/h2-10,14,19-20H,11-13H2,1H3/b8-5+ INCHIAUX=HSYNOLOWYFEEMF-VMPITWQZSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352530 SCANS=9503 51.023979 190305.171875 71.116463 86263.523438 73.915207 80356.585938 77.039513 397329.75 87.352112 80016.765625 91.055206 83843.210938 92.549232 201750.234375 95.049088 168922.046875 100.651657 80486.078125 102.046478 210149.828125 103.048889 76507.15625 103.05442 8199589.5 105.070084 9585935.0 116.041153 84099.265625 122.096428 10155403.0 131.011032 151379.203125 131.022827 277333.21875 131.028564 940787.6875 131.032593 719471.125 131.049011 127725600.0 131.065247 712824.5 131.069382 939161.5625 131.075729 345127.5625 131.092529 163841.796875 163.074982 50184652.0 163.102921 301594.4375 165.217468 94461.0 204.466553 89788.859375 214.835083 98251.328125 220.266418 93690.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016352531 PEPMASS=284.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2ccccc2)ccc1O INCHI=InChI=1S/C18H21NO2/c1-21-18-14-16(9-10-17(18)20)8-5-12-19-13-11-15-6-3-2-4-7-15/h2-10,14,19-20H,11-13H2,1H3/b8-5+ INCHIAUX=HSYNOLOWYFEEMF-VMPITWQZSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352531 SCANS=9504 51.023972 379490.59375 70.799957 230590.234375 77.039307 538858.875 87.124458 225422.015625 92.55027 446837.4375 99.848259 207544.03125 103.054466 13876500.0 105.070107 14994931.0 116.610863 244325.25 122.096474 14165884.0 122.103302 233868.703125 131.005249 339976.84375 131.016922 348492.25 131.028687 1516082.5 131.032654 1112056.875 131.049026 197542112.0 131.065338 1095306.375 131.069489 1519718.625 152.099091 241565.609375 163.04689 408494.5 163.075012 74972216.0 252.928085 232307.578125 262.656433 222111.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352532 PEPMASS=339.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]c3ccc(O)cc23)ccc1O INCHI=InChI=1S/C20H22N2O3/c1-25-20-11-14(4-7-19(20)24)3-2-9-21-10-8-15-13-22-18-6-5-16(23)12-17(15)18/h2-7,11-13,21-24H,8-10H2,1H3/b3-2+ INCHIAUX=NZTPKRQGLHQIEG-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352532 SCANS=9505 51.024109 108922.429688 51.93639 59151.042969 63.0243 80979.695312 77.039207 144923.59375 92.548813 224481.34375 95.049431 69249.148438 102.046631 88122.320312 103.054527 3994067.5 107.049568 72416.632812 115.054604 98913.3125 130.065323 69059.25 131.01004 76471.007812 131.028778 429912.53125 131.032669 406644.34375 131.049088 67740616.0 131.065338 369777.71875 131.069595 553132.125 132.080154 217745.171875 137.059509 924619.0 146.060272 103448.4375 160.047821 363440.8125 160.053894 262361.53125 160.07547 61347864.0 160.103165 421799.375 162.090515 67200.898438 163.075058 27953086.0 163.103043 172030.796875 163.726837 76020.960938 172.075348 554523.6875 177.101974 9700557.0 186.091217 127251.828125 189.101883 322011.0 322.107422 129713.195312 322.143433 1718237.125 339.167328 123007.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016352533 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]c3ccccc23)ccc1O INCHI=InChI=1S/C20H22N2O2/c1-24-20-13-15(8-9-19(20)23)5-4-11-21-12-10-16-14-22-18-7-3-2-6-17(16)18/h2-9,13-14,21-23H,10-12H2,1H3/b5-4+ INCHIAUX=FOFIKNPWVGWUEI-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352533 SCANS=9506 51.023979 140089.71875 51.502151 59654.742188 58.4482 60385.570312 61.76759 64984.707031 63.023781 66455.132812 67.064133 53563.953125 77.039612 197617.53125 91.054672 105852.835938 92.550247 146083.296875 95.049728 101042.1875 102.046494 91795.976562 103.048698 75273.554688 103.054489 5119103.0 108.239967 77608.460938 108.580711 71896.023438 115.055229 86364.210938 117.070038 104245.8125 118.936981 65045.667969 130.064926 69503.671875 131.017044 104225.679688 131.022919 223197.0 131.028549 548205.0625 131.032822 503243.84375 131.049057 80148056.0 131.065521 445308.9375 131.069519 620356.0625 131.075287 156879.15625 131.08696 95120.09375 137.059265 639606.6875 143.072876 178622.765625 144.056931 352812.25 144.062057 258454.890625 144.080582 49850944.0 144.103943 366396.90625 156.080582 312235.0625 161.10704 8835872.0 163.075027 30681630.0 163.102921 146103.4375 170.096313 102014.632812 306.147736 1183798.875 323.173187 121301.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352534 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]c3ccccc23)ccc1O INCHI=InChI=1S/C20H22N2O2/c1-24-20-13-15(8-9-19(20)23)5-4-11-21-12-10-16-14-22-18-7-3-2-6-17(16)18/h2-9,13-14,21-23H,10-12H2,1H3/b5-4+ INCHIAUX=FOFIKNPWVGWUEI-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352534 SCANS=9507 50.016369 152891.90625 51.024052 275159.15625 63.02393 323393.03125 69.733849 161460.03125 76.884422 159594.359375 77.039543 737503.5625 91.054817 207080.78125 92.547813 419889.875 92.554024 1072256.5 95.049423 333641.21875 102.046516 317622.25 103.054428 11358630.0 115.05426 298487.96875 117.069847 397461.34375 120.451843 240935.6875 131.028641 1574469.5 131.032761 1371397.125 131.049042 204252304.0 131.065414 903247.6875 131.069611 1394199.375 131.075333 494294.03125 131.087006 280486.46875 131.157898 178201.78125 137.059372 2000124.0 143.072311 227698.0625 144.057053 968154.5 144.061951 775512.875 144.080551 127310128.0 144.104004 821780.375 156.080383 431556.6875 161.10701 24028830.0 163.075012 80998552.0 170.09639 223335.28125 173.107666 238384.015625 184.647629 205337.046875 265.631287 226358.9375 306.147736 3487754.25 323.173126 248673.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016352535 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2c[nH]c3ccccc23)ccc1O INCHI=InChI=1S/C20H22N2O2/c1-24-20-13-15(8-9-19(20)23)5-4-11-21-12-10-16-14-22-18-7-3-2-6-17(16)18/h2-9,13-14,21-23H,10-12H2,1H3/b5-4+ INCHIAUX=FOFIKNPWVGWUEI-SNAWJCMRSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:4802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352535 SCANS=9508 56.595798 1650.039185 61.194839 2020.639282 65.984161 1653.338623 66.687157 1669.074951 66.980103 2155.376709 67.45417 1965.365967 92.548721 6455.462891 92.554733 3905.615479 95.049232 2066.937744 103.054413 25810.898438 121.06459 2624.549561 121.100906 2419.414551 131.049057 283753.0 131.056641 5230.895996 131.71846 2044.300659 137.059555 4830.157227 140.037735 4099.085449 144.080643 159909.65625 144.09227 4686.914062 161.037247 6368.809082 161.107086 18186.515625 163.061813 4130.512695 163.075058 69243.546875 163.088486 4141.213379 177.125946 2376.322266 231.462204 2202.567139 236.857483 2499.338379 276.851471 4059.670898 278.178406 22031.427734 306.147583 4356.444336 323.179901 7317.277344 323.216705 4919.376465 END IONS BEGIN IONS TITLE=CCMSLIB00016352536 PEPMASS=300.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C18H21NO3/c1-22-18-13-15(6-9-17(18)21)3-2-11-19-12-10-14-4-7-16(20)8-5-14/h2-9,13,19-21H,10-12H2,1H3/b3-2+ INCHIAUX=CIEZWISLLSQGLZ-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352536 SCANS=9509 51.024021 255310.21875 54.41687 87584.273438 55.616859 104909.921875 58.287552 93266.757812 60.087719 118784.445312 63.02388 104852.0625 76.27375 117294.1875 77.039528 493243.09375 85.739677 132852.96875 91.054817 182480.734375 92.549561 372153.5 92.554993 183349.234375 93.070267 199804.40625 95.049561 474165.15625 98.060753 196550.75 99.063477 142968.9375 102.046463 249068.15625 103.044456 183895.84375 103.048531 179267.109375 103.054482 14580182.0 116.070427 646289.75 117.073982 628843.875 118.075508 476619.375 121.064842 31793832.0 131.006058 226005.625 131.016998 267252.8125 131.022781 443034.125 131.028641 1538220.125 131.032806 1309135.0 131.049057 209888176.0 131.065491 1117716.125 131.069565 1675741.875 131.075256 509486.15625 131.081039 242541.828125 131.086838 208149.984375 138.091156 12176487.0 161.672195 120679.53125 163.046371 522133.625 163.075043 83231456.0 163.103851 534801.5625 307.845276 138478.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016352537 PEPMASS=300.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_4-Hydroxy-3-methoxycinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNCCc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C18H21NO3/c1-22-18-13-15(6-9-17(18)21)3-2-11-19-12-10-14-4-7-16(20)8-5-14/h2-9,13,19-21H,10-12H2,1H3/b3-2+ INCHIAUX=CIEZWISLLSQGLZ-NSCUHMNNSA-N PUBMED=4-Hydroxy-3-methoxycinnamaldehyde_Amine_batch2_P2_B12.mzML:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352537 SCANS=9510 55.996181 1475.32373 56.135639 1741.226929 57.808609 1700.704956 61.807789 1718.340942 64.606369 1993.027222 69.029053 1783.76001 72.380013 2027.723267 73.84642 1813.217041 89.059776 2296.842773 92.54953 2276.465576 104.052513 2536.034668 105.07016 7765.749512 105.145332 1989.853394 121.064613 4772.726562 128.069824 2540.212402 131.048996 28402.154297 133.085587 3218.218994 138.090836 4004.921875 147.17836 2330.54126 151.98497 1921.985107 163.07489 23064.027344 169.995316 2024.39563 191.976913 3580.364502 203.970367 2388.237305 253.94635 11720.962891 254.285675 2656.3396 265.21524 2544.484863 271.958313 3386.222168 283.178558 3149.414795 283.261536 2598.164062 300.126556 4682.740723 300.161041 4273.474121 300.194244 24285.542969 300.246643 2825.126465 300.288879 6968.285645 300.323273 4263.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016352538 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16) INCHIAUX=BWRGCPQEEYTYEQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352538 SCANS=9511 56.05061 58872.492188 59.557339 65091.015625 66.111938 67302.84375 78.162376 68897.226562 78.356697 69892.414062 91.012543 65334.84375 91.054581 626037.125 91.507233 71871.335938 92.549477 146537.96875 92.554977 164537.46875 105.070229 4272236.0 105.075752 62985.566406 117.070396 241824.203125 118.078003 236074.4375 131.085663 453458.90625 133.068527 150521.4375 133.079971 616968.4375 133.084885 390978.375 133.101181 94782264.0 133.122131 569885.375 133.140472 144555.484375 222.131653 459101.0 222.148468 600928.4375 239.393433 74902.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016352539 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16) INCHIAUX=BWRGCPQEEYTYEQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352539 SCANS=9512 60.29863 53513.917969 85.105469 62292.390625 91.054741 467373.625 92.553741 215707.6875 105.07029 3374493.0 112.044724 66637.789062 117.070229 139045.15625 118.078171 180037.265625 131.085358 377429.09375 133.06218 101150.140625 133.074692 87907.71875 133.080063 418214.90625 133.101212 65161352.0 133.122253 410784.59375 133.145721 97269.414062 136.725815 60644.792969 139.39325 66726.640625 170.552383 66397.148438 222.148727 508683.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352540 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16) INCHIAUX=BWRGCPQEEYTYEQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352540 SCANS=9513 53.782219 67288.5625 60.981609 66179.382812 61.397511 66917.453125 64.333031 86812.679688 65.039574 81945.125 65.37355 65810.125 67.610153 82879.328125 91.054733 537533.75 92.549797 253817.359375 105.070297 4008040.25 105.164978 105923.195312 107.178993 84012.007812 117.070236 244303.578125 118.077927 238125.59375 126.020538 77675.09375 131.085831 243874.515625 133.080093 557995.625 133.101242 88183968.0 133.122177 526995.8125 171.615204 88401.695312 193.509308 85548.671875 213.627045 91364.765625 222.148712 741229.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352541 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13(15)16/h4-7,9-10,14H,8H2,1-3H3,(H,15,16) INCHIAUX=BWRGCPQEEYTYEQ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352541 SCANS=9514 55.097561 124054.523438 61.12899 130678.632812 67.347733 161251.421875 75.346733 146741.578125 84.160408 147016.203125 91.054512 275810.71875 92.551048 601736.5 105.070221 2716367.75 111.824028 167902.140625 131.085098 276344.03125 133.101227 54763496.0 133.121918 352413.3125 164.874374 166206.015625 191.560837 154183.0625 209.404648 164505.546875 222.149033 402971.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352542 PEPMASS=307.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C16H26N4O2/c1-11(2)13-7-5-12(6-8-13)10-20-14(15(21)22)4-3-9-19-16(17)18/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,21,22)(H4,17,18,19) INCHIAUX=LBHDVORYMLHWDF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352542 SCANS=9515 56.009281 8412.100586 56.970581 9174.795898 60.053532 16503.447266 60.056499 349498.21875 60.807011 9653.917969 70.062141 14144.400391 70.065933 341297.84375 72.081543 117663.820312 76.801483 15375.87793 87.07975 75876.320312 91.054733 28605.089844 92.551353 57805.429688 97.076378 61950.464844 98.060417 21276.472656 105.070282 309309.5 112.087212 457431.53125 112.112137 9638.230469 114.055283 78523.265625 114.102882 705348.9375 114.109207 7418.88623 115.086937 31249.654297 116.062843 21150.414062 116.070831 343280.375 117.07048 25483.693359 118.078049 27416.986328 118.165962 9348.926758 130.09758 517441.5 130.10556 7628.312988 131.085831 32382.230469 133.101212 9251225.0 133.122101 56219.015625 135.91655 9979.051758 140.081528 16682.402344 146.099579 15191.96875 156.100403 21047.070312 157.109085 13149.282227 158.078842 19768.595703 158.092346 999969.1875 158.106018 24345.265625 158.117081 31239.162109 174.096191 21156.78125 174.111099 338797.0 175.11908 23939.076172 192.149307 91491.398438 202.159348 28555.792969 204.174606 395585.8125 244.17981 12575.266602 246.195984 43942.78125 247.181 15941.597656 248.164276 1342990.25 261.207764 126256.390625 262.191803 86267.875 263.223663 69073.820312 265.191345 12096.913086 271.191498 13169.688477 289.201569 171543.46875 290.18573 340950.125 307.139526 38405.113281 307.212494 5913204.5 307.268463 36687.324219 307.285797 34564.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016352543 PEPMASS=329.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCCNC(=N)N)C(=O)O)cc1 INCHI=InChI=1S/C16H26N4O2/c1-11(2)13-7-5-12(6-8-13)10-20-14(15(21)22)4-3-9-19-16(17)18/h5-8,11,14,20H,3-4,9-10H2,1-2H3,(H,21,22)(H4,17,18,19) INCHIAUX=LBHDVORYMLHWDF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352543 SCANS=9516 71.982697 25971.435547 80.67955 8422.689453 86.015419 19437.285156 92.55262 38307.554688 133.101303 35321.957031 137.068069 10745.12793 138.052582 31343.025391 139.000107 15807.25 144.019928 12594.510742 152.079391 9128.479492 162.063644 258382.140625 163.04744 13509.456055 178.082611 22089.699219 179.089462 12500.223633 180.074173 185468.734375 224.140625 9224.976562 242.151062 22653.054688 269.137878 7003.351562 269.162079 417958.625 270.146118 331250.8125 279.104797 7660.57373 287.172333 14687.864258 288.120056 136688.125 288.172668 32367.101562 311.183777 433492.0625 311.237244 10577.655273 312.167694 46189.382812 329.194305 501639.125 329.234772 15763.666016 332.545166 7213.41748 END IONS BEGIN IONS TITLE=CCMSLIB00016352544 PEPMASS=307.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(=N)NCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C16H26N4O2/c1-11(2)13-7-5-12(6-8-13)10-20-16(18)19-9-3-4-14(17)15(21)22/h5-8,11,14H,3-4,9-10,17H2,1-2H3,(H,21,22)(H3,18,19,20) INCHIAUX=JIWMQHGEQFGXDK-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352544 SCANS=9517 56.009281 8412.100586 56.970581 9174.795898 60.053532 16503.447266 60.056499 349498.21875 60.807011 9653.917969 70.062141 14144.400391 70.065933 341297.84375 72.081543 117663.820312 76.801483 15375.87793 87.07975 75876.320312 91.054733 28605.089844 92.551353 57805.429688 97.076378 61950.464844 98.060417 21276.472656 105.070282 309309.5 112.087212 457431.53125 112.112137 9638.230469 114.055283 78523.265625 114.102882 705348.9375 114.109207 7418.88623 115.086937 31249.654297 116.062843 21150.414062 116.070831 343280.375 117.07048 25483.693359 118.078049 27416.986328 118.165962 9348.926758 130.09758 517441.5 130.10556 7628.312988 131.085831 32382.230469 133.101212 9251225.0 133.122101 56219.015625 135.91655 9979.051758 140.081528 16682.402344 146.099579 15191.96875 156.100403 21047.070312 157.109085 13149.282227 158.078842 19768.595703 158.092346 999969.1875 158.106018 24345.265625 158.117081 31239.162109 174.096191 21156.78125 174.111099 338797.0 175.11908 23939.076172 192.149307 91491.398438 202.159348 28555.792969 204.174606 395585.8125 244.17981 12575.266602 246.195984 43942.78125 247.181 15941.597656 248.164276 1342990.25 261.207764 126256.390625 262.191803 86267.875 263.223663 69073.820312 265.191345 12096.913086 271.191498 13169.688477 289.201569 171543.46875 290.18573 340950.125 307.139526 38405.113281 307.212494 5913204.5 307.268463 36687.324219 307.285797 34564.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016352545 PEPMASS=329.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(=N)NCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C16H26N4O2/c1-11(2)13-7-5-12(6-8-13)10-20-16(18)19-9-3-4-14(17)15(21)22/h5-8,11,14H,3-4,9-10,17H2,1-2H3,(H,21,22)(H3,18,19,20) INCHIAUX=JIWMQHGEQFGXDK-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352545 SCANS=9518 71.982697 25971.435547 80.67955 8422.689453 86.015419 19437.285156 92.55262 38307.554688 133.101303 35321.957031 137.068069 10745.12793 138.052582 31343.025391 139.000107 15807.25 144.019928 12594.510742 152.079391 9128.479492 162.063644 258382.140625 163.04744 13509.456055 178.082611 22089.699219 179.089462 12500.223633 180.074173 185468.734375 224.140625 9224.976562 242.151062 22653.054688 269.137878 7003.351562 269.162079 417958.625 270.146118 331250.8125 279.104797 7660.57373 287.172333 14687.864258 288.120056 136688.125 288.172668 32367.101562 311.183777 433492.0625 311.237244 10577.655273 312.167694 46189.382812 329.194305 501639.125 329.234772 15763.666016 332.545166 7213.41748 END IONS BEGIN IONS TITLE=CCMSLIB00016352546 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C14H20N2O3/c1-9(2)11-5-3-10(4-6-11)8-16-12(14(18)19)7-13(15)17/h3-6,9,12,16H,7-8H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=IGSUDMBRQVMWNV-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352546 SCANS=9519 50.14576 14432.109375 62.927391 14117.648438 80.042358 13842.435547 91.054817 71966.257812 92.058144 49749.46875 92.552116 65400.367188 93.611313 17362.357422 105.070259 537092.9375 106.07354 400558.5 117.07019 32672.664062 118.078339 22831.90625 119.08136 20485.841797 124.712517 22021.388672 131.085724 29370.441406 132.088943 40101.101562 133.101196 10140761.0 133.121841 55872.042969 134.104538 12726344.0 134.125809 76402.773438 155.640106 19308.427734 265.154816 98731.140625 265.198761 851184.125 285.441071 17988.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016352547 PEPMASS=287.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C14H20N2O3/c1-9(2)11-5-3-10(4-6-11)8-16-12(14(18)19)7-13(15)17/h3-6,9,12,16H,7-8H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=IGSUDMBRQVMWNV-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352547 SCANS=9520 52.042419 1999.351196 92.553307 10616.5625 103.419647 2018.710571 109.03727 5732.20459 120.98909 3707.775146 121.181602 1801.026489 124.323776 1982.645142 129.891251 1937.818237 133.10083 13286.161133 134.104675 2552.745117 138.016266 41143.144531 151.074799 2899.2229 184.109604 28836.439453 198.125092 16602.291016 202.119751 3849.81665 209.49617 2055.601074 228.099228 85243.695312 256.39621 2224.389648 272.788391 2125.906006 287.134247 135441.53125 309.001953 2123.800049 END IONS BEGIN IONS TITLE=CCMSLIB00016352548 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C14H19NO4/c1-9(2)11-5-3-10(4-6-11)8-15-12(14(18)19)7-13(16)17/h3-6,9,12,15H,7-8H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=AEPAWPOFFVRYEI-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352548 SCANS=9521 64.412697 32249.402344 65.039833 53374.234375 75.151787 34242.164062 87.69046 43889.53125 91.05452 402830.6875 92.057892 53343.511719 92.550797 155275.5 93.070297 132362.125 102.602257 47533.492188 105.070259 2759082.75 106.073647 623505.0625 117.070602 69763.515625 118.07785 126773.609375 131.085373 257004.1875 133.080261 285027.15625 133.084869 214587.84375 133.101212 48791428.0 133.122543 322483.28125 134.104523 18215502.0 134.126251 122922.1875 266.137024 266453.0625 266.1604 1228075.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352549 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C15H21NO4/c1-10(2)12-5-3-11(4-6-12)9-16-13(15(19)20)7-8-14(17)18/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=JOTNHETVVXBRRH-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352549 SCANS=9522 54.779301 144013.109375 76.726021 176972.375 84.091133 185016.078125 89.971687 171199.34375 91.054642 1013291.25 92.554024 428685.03125 93.070152 283962.71875 103.054077 224086.4375 105.070282 7641670.0 106.073547 1407170.125 109.328949 165818.09375 117.032593 214344.0625 117.069901 347669.71875 118.01767 182879.8125 118.07756 317905.34375 119.973953 191228.71875 124.490387 203245.8125 130.049805 376367.21875 131.085556 920887.5625 133.056717 309674.0 133.080154 1051618.375 133.101227 164903664.0 133.128677 439621.0 134.104538 47400392.0 142.049927 331728.15625 234.171341 273863.6875 263.151123 587418.625 280.156555 1630776.25 280.179016 8006473.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352550 PEPMASS=302.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C15H21NO4/c1-10(2)12-5-3-11(4-6-12)9-16-13(15(19)20)7-8-14(17)18/h3-6,10,13,16H,7-9H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=JOTNHETVVXBRRH-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352550 SCANS=9523 56.562698 1822.643799 65.020073 1846.499878 71.59951 1913.570923 80.686607 2425.097656 91.054443 2769.42334 92.55191 3749.50708 95.061043 2509.928467 105.070091 30582.638672 117.070343 2513.18457 124.08712 27066.673828 131.085434 4910.195801 133.101196 672369.4375 133.121857 4290.039062 134.104797 11839.019531 135.108154 4027.396973 159.95726 2194.312012 163.046738 2383.854248 170.092117 7214.760254 193.809662 2226.138916 215.15416 4230.519531 222.148407 24430.835938 227.153564 4975.661133 239.56163 2354.918213 256.18042 58144.9375 258.195709 16374.138672 284.120819 72284.367188 284.149414 16893.330078 285.128998 13295.773438 302.12912 18794.679688 302.155914 12131.186523 302.185822 210954.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352551 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-10(2)12-5-3-11(4-6-12)9-17-13(15(19)20)7-8-14(16)18/h3-6,10,13,17H,7-9H2,1-2H3,(H2,16,18)(H,19,20) INCHIAUX=DCWFPHGTSNIFAJ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352551 SCANS=9524 60.75425 89221.0625 64.965332 75211.28125 65.500603 76266.3125 91.054939 357684.34375 91.395218 81778.53125 92.550392 228289.4375 93.070061 100480.703125 105.070251 2969787.25 117.070488 156129.109375 118.077682 190046.84375 122.095192 98003.25 130.049728 590043.9375 131.085373 318866.34375 133.101196 75881520.0 133.121948 473593.03125 133.127823 215714.390625 142.049683 387424.96875 233.165283 266919.75 262.143158 791705.125 279.170044 9059626.0 279.214539 132311.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352552 PEPMASS=279.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-10(2)12-5-3-11(4-6-12)9-17-13(15(19)20)7-8-14(16)18/h3-6,10,13,17H,7-9H2,1-2H3,(H2,16,18)(H,19,20) INCHIAUX=DCWFPHGTSNIFAJ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352552 SCANS=9525 51.170681 136906.34375 59.579559 129140.851562 64.564583 155511.8125 66.545502 125172.5 67.896667 157934.140625 84.081253 1321132.75 88.93441 147594.34375 91.05481 787987.5625 92.54792 380723.125 92.554176 931910.0 93.070328 210562.03125 98.132401 170633.609375 105.064339 156769.25 105.070183 6036266.5 117.070534 368293.0625 118.077827 284120.90625 128.070633 981262.25 130.086258 3947348.75 131.085754 567562.25 133.079956 1141823.875 133.084946 809342.375 133.10112 167936944.0 133.121887 996013.0625 151.378632 180347.59375 159.742386 158488.140625 216.175735 225419.125 234.185287 220760.390625 256.469147 187088.8125 261.195251 973487.5 262.153656 310582.0625 262.179901 4183176.5 279.176849 780999.375 279.206238 31345732.0 289.877167 178379.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016352553 PEPMASS=301.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C15H22N2O3/c1-10(2)12-5-3-11(4-6-12)9-17-13(15(19)20)7-8-14(16)18/h3-6,10,13,17H,7-9H2,1-2H3,(H2,16,18)(H,19,20) INCHIAUX=DCWFPHGTSNIFAJ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352553 SCANS=9526 57.12661 1815.577026 60.629021 2419.337891 61.859459 1635.54541 81.019012 3459.608398 85.008141 1906.232422 87.902237 1978.217407 105.069908 4403.886719 123.967667 2030.860107 124.037079 9659.061523 133.101212 69340.109375 134.104568 78939.226562 135.108078 5787.583984 151.047562 3087.334229 152.031052 3972.55835 222.148941 2158.01001 239.151779 6152.034668 240.231689 3919.359863 244.29039 2193.602295 283.141388 139385.953125 284.125244 43369.871094 301.151245 66881.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016352554 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(=O)O)cc1 INCHI=InChI=1S/C12H17NO2/c1-9(2)11-5-3-10(4-6-11)7-13-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=AITYTQNNQUOOHT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352554 SCANS=9527 53.125931 4399.906738 68.418877 5485.805664 68.85688 5098.893555 91.054863 42982.109375 92.549667 18123.191406 93.070282 6827.400391 105.070267 368082.4375 108.774246 5200.755859 114.550369 5107.421875 117.070099 21620.451172 118.077637 19416.494141 131.085281 30333.039062 133.080231 34549.679688 133.08493 28634.443359 133.101227 6035731.5 133.122421 37771.269531 133.127731 13736.104492 208.133438 12468.96582 208.16922 6763.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016352555 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(=O)O)cc1 INCHI=InChI=1S/C12H17NO2/c1-9(2)11-5-3-10(4-6-11)7-13-8-12(14)15/h3-6,9,13H,7-8H2,1-2H3,(H,14,15) INCHIAUX=AITYTQNNQUOOHT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352555 SCANS=9528 66.711159 9347.425781 70.254669 12921.927734 80.174431 9840.798828 90.039108 9858.644531 91.054779 79982.640625 92.553146 85801.640625 100.998894 10267.375 105.070213 581149.625 108.949471 10204.116211 109.955147 9599.490234 115.054993 13947.707031 117.070442 28873.759766 118.077637 22238.486328 119.877274 10283.637695 131.085373 72218.125 132.235016 11068.592773 133.062088 14690.050781 133.079941 71407.671875 133.084885 43739.777344 133.101151 10336348.0 133.122055 65854.648438 133.222336 10521.070312 141.746323 13779.154297 167.508804 10768.459961 194.998734 10484.768555 200.394196 11351.117188 208.133026 23793.982422 END IONS BEGIN IONS TITLE=CCMSLIB00016352556 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C17H26N2O3/c1-11(2)14-7-5-13(6-8-14)9-18-10-15(20)19-16(12(3)4)17(21)22/h5-8,11-12,16,18H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=OKILSRFRNZRUNK-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352556 SCANS=9529 57.121078 178696.234375 58.998508 183017.109375 62.895561 140888.0 67.053009 162021.734375 79.557114 203032.296875 91.054619 972388.25 92.550018 424891.84375 92.55481 202424.890625 93.070129 246931.046875 105.070221 9582287.0 117.070259 429264.1875 118.077843 397639.4375 127.086548 298233.625 131.085815 645502.9375 133.079987 1142219.125 133.084946 916819.125 133.101181 181136064.0 133.122192 1120647.125 162.127533 920554.25 173.092712 228224.578125 307.201416 10083553.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352557 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C17H26N2O3/c1-11(2)14-7-5-13(6-8-14)9-18-10-15(20)19-16(12(3)4)17(21)22/h5-8,11-12,16,18H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=OKILSRFRNZRUNK-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352557 SCANS=9530 84.368752 429611.1875 91.054947 2716729.25 92.550018 1483626.375 93.07048 517489.0 102.158478 417176.84375 105.070267 26119316.0 115.054581 798253.125 117.070351 1024837.5 118.077888 1035310.5 127.086632 812927.5 131.085617 2672085.25 131.093964 410234.3125 133.079987 2747870.75 133.084946 2147247.5 133.101212 451298656.0 133.12233 3073515.25 133.127686 979010.3125 146.414154 436280.0 162.127655 1681147.625 179.389191 519258.53125 235.907623 434402.125 273.052399 408075.9375 287.791626 421779.09375 307.201263 19917666.0 307.229492 477677.71875 314.439941 421037.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352558 PEPMASS=329.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(=O)N[C@H](C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C17H26N2O3/c1-11(2)14-7-5-13(6-8-14)9-18-10-15(20)19-16(12(3)4)17(21)22/h5-8,11-12,16,18H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1 INCHIAUX=OKILSRFRNZRUNK-INIZCTEOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352558 SCANS=9531 50.347752 2050.268799 56.293461 1841.122314 57.683071 1806.916992 60.676109 1892.387329 61.610359 2119.656494 65.598343 1814.042725 75.624031 2145.562744 89.170372 2003.329346 90.327209 1925.806152 92.550697 11269.298828 100.223221 2016.265991 106.303177 2582.730225 133.101135 27770.070312 134.104401 6551.508301 140.068039 26417.068359 184.109772 8300.554688 226.157333 2835.108154 230.114899 202235.796875 230.138931 3937.967529 244.333786 2413.915283 245.748474 2256.219482 263.434631 2564.6604 297.165619 2271.271484 329.183044 481944.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352559 PEPMASS=288.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C16H21N3O2/c1-11(2)13-5-3-12(4-6-13)8-18-15(16(20)21)7-14-9-17-10-19-14/h3-6,9-11,15,18H,7-8H2,1-2H3,(H,17,19)(H,20,21) INCHIAUX=FHXGGASHHWMVFF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352559 SCANS=9532 51.971779 2967.095703 53.057709 3308.329346 53.144699 3575.952881 55.055061 6383.240234 72.041702 7626.19873 77.039467 4131.057129 77.500053 3858.156006 79.054749 4827.253418 83.060883 13204.794922 84.326599 4188.658203 91.054604 72941.0625 92.548569 10097.954102 92.554604 8714.25293 93.070374 18378.916016 95.060966 5752.939453 99.451378 4682.796875 103.054123 6223.849609 105.070259 564989.0625 107.085968 4557.087402 110.064919 3686.552246 110.071648 123325.429688 115.054779 16423.683594 117.070183 26884.949219 118.077301 24763.701172 122.071274 18209.466797 131.085526 41767.839844 133.057266 7449.396973 133.061707 4994.222168 133.080063 63126.179688 133.101212 10335935.0 133.122284 59141.449219 133.139542 9762.294922 133.152069 5487.331055 156.076782 77858.976562 185.107635 25088.542969 197.678284 4963.83252 199.123856 5248.055664 213.138321 10891.255859 225.138916 9252.422852 227.154449 22931.603516 229.100708 5364.946289 242.164963 822354.1875 244.181137 37327.675781 288.065796 7041.646484 288.10318 21415.304688 288.118866 10552.893555 288.170349 2955276.0 288.23645 19925.164062 288.255707 8594.129883 301.574738 4932.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016352560 PEPMASS=250.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@H]2CCSC2=O)cc1 INCHI=InChI=1S/C14H19NOS/c1-10(2)12-5-3-11(4-6-12)9-15-13-7-8-17-14(13)16/h3-6,10,13,15H,7-9H2,1-2H3/t13-/m0/s1 INCHIAUX=YMSACWAJDXOHSI-ZDUSSCGKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352560 SCANS=9533 50.07827 230733.03125 55.442429 247574.703125 68.459099 252961.03125 87.408989 261207.3125 90.228394 254832.53125 91.054642 2865301.75 92.552567 1409833.375 93.07048 398198.28125 95.485764 240779.203125 105.070259 20776508.0 117.070152 1321605.875 118.077423 1410095.0 131.085602 2206398.25 133.062561 433749.0 133.080032 2686315.75 133.084915 2121288.0 133.101196 425050656.0 133.122208 2595212.5 134.104492 3108371.25 135.10788 2465951.75 149.494324 305068.09375 152.867477 331442.375 155.207703 290937.90625 222.131027 6672724.0 222.15181 529767.3125 250.125427 428970.6875 250.180527 7895047.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352561 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-5-12(4)15(16(18)19)17-10-13-6-8-14(9-7-13)11(2)3/h6-9,11-12,15,17H,5,10H2,1-4H3,(H,18,19)/t12-,15-/m0/s1 INCHIAUX=OGMRLJXLMMFPKN-WFASDCNBSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352561 SCANS=9534 50.74865 152147.3125 67.781113 173021.46875 68.888023 194449.46875 73.394867 172651.859375 73.495773 152820.375 74.332863 163873.453125 78.247513 164135.140625 91.054817 808727.5625 92.554298 227235.078125 93.070488 344581.625 97.977783 155267.609375 105.070259 7326324.5 116.600594 163636.84375 117.069733 446905.65625 118.077316 191863.703125 125.536133 168917.671875 128.100525 194756.5625 131.085327 641182.625 133.0802 831521.25 133.084885 703786.125 133.101166 146008432.0 133.122314 994415.125 157.520325 228809.234375 246.558945 188504.125 264.195526 4798256.0 264.614075 164539.65625 269.09848 180026.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352562 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-5-12(4)15(16(18)19)17-10-13-6-8-14(9-7-13)11(2)3/h6-9,11-12,15,17H,5,10H2,1-4H3,(H,18,19)/t12-,15-/m0/s1 INCHIAUX=OGMRLJXLMMFPKN-WFASDCNBSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352562 SCANS=9535 57.082699 178473.453125 62.148491 189466.671875 71.296631 220721.015625 91.054817 995722.8125 92.554382 724626.625 105.070282 7513516.0 117.070183 433609.96875 118.07798 322837.4375 119.508972 194233.546875 131.085632 531750.625 133.101227 169676912.0 133.121765 898702.125 161.193588 295702.125 264.195679 5750449.5 274.812164 244606.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016352563 PEPMASS=279.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCCCN)C(=O)O)cc1 INCHI=InChI=1S/C16H26N2O2/c1-12(2)14-8-6-13(7-9-14)11-18-15(16(19)20)5-3-4-10-17/h6-9,12,15,18H,3-5,10-11,17H2,1-2H3,(H,19,20) INCHIAUX=XRUFQNYWJSREDP-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352563 SCANS=9536 50.89817 178975.71875 69.335167 236998.90625 72.646973 194055.078125 80.465019 202927.5625 81.000839 211786.9375 84.081467 1432346.25 91.054657 860053.3125 92.548462 489241.875 92.554047 513796.59375 95.552818 238563.515625 101.63958 208508.46875 105.07019 5906997.5 118.077599 238269.828125 128.070724 841500.5 130.086548 3233443.75 131.086166 391159.5625 133.101135 174438176.0 133.121979 1188175.5 133.127701 308102.25 147.112411 234665.84375 216.174927 366767.84375 227.97261 247555.9375 261.195892 938870.0625 262.179871 3831687.25 279.174835 848759.5 279.206329 30863162.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352564 PEPMASS=279.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C16H26N2O2/c1-12(2)14-8-6-13(7-9-14)11-18-10-4-3-5-15(17)16(19)20/h6-9,12,15,18H,3-5,10-11,17H2,1-2H3,(H,19,20) INCHIAUX=FLFDZEIETQGAFW-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352564 SCANS=9537 50.89817 178975.71875 69.335167 236998.90625 72.646973 194055.078125 80.465019 202927.5625 81.000839 211786.9375 84.081467 1432346.25 91.054657 860053.3125 92.548462 489241.875 92.554047 513796.59375 95.552818 238563.515625 101.63958 208508.46875 105.07019 5906997.5 118.077599 238269.828125 128.070724 841500.5 130.086548 3233443.75 131.086166 391159.5625 133.101135 174438176.0 133.121979 1188175.5 133.127701 308102.25 147.112411 234665.84375 216.174927 366767.84375 227.97261 247555.9375 261.195892 938870.0625 262.179871 3831687.25 279.174835 848759.5 279.206329 30863162.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352565 PEPMASS=282.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C15H23NO2S/c1-11(2)13-6-4-12(5-7-13)10-16-14(15(17)18)8-9-19-3/h4-7,11,14,16H,8-10H2,1-3H3,(H,17,18)/t14-/m0/s1 INCHIAUX=DZASBDQBKYGKMW-AWEZNQCLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352565 SCANS=9538 50.034538 234349.921875 51.462811 226941.5 52.602501 278054.0625 53.231789 242803.28125 66.963966 276491.03125 67.316093 256934.75 69.289124 281560.03125 72.738083 290971.78125 74.934547 285591.1875 88.058998 296932.25 91.05481 1975265.75 92.551804 2778232.25 93.069427 339616.3125 102.054932 535283.9375 104.767311 279329.78125 105.070213 12236141.0 115.054733 382068.5 116.74173 304933.53125 117.069946 848545.6875 118.077477 428878.40625 131.085449 1530292.0 133.074722 432183.8125 133.101166 273692224.0 133.122131 1927123.25 159.415573 398615.84375 179.711655 326434.96875 204.055756 379420.59375 282.1521 11597850.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352566 PEPMASS=282.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C15H23NO2S/c1-11(2)13-6-4-12(5-7-13)10-16-14(15(17)18)8-9-19-3/h4-7,11,14,16H,8-10H2,1-3H3,(H,17,18)/t14-/m0/s1 INCHIAUX=DZASBDQBKYGKMW-AWEZNQCLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352566 SCANS=9539 54.07748 132489.890625 59.767159 145617.46875 62.048599 133191.265625 91.054802 739000.875 92.553383 591554.375 105.070251 6077351.5 106.486969 190622.796875 117.069748 327244.375 118.077957 238822.390625 131.085159 504413.53125 133.062164 230029.96875 133.07373 270350.5 133.08049 644983.9375 133.084915 591353.9375 133.101166 121662360.0 133.122345 753187.4375 222.130417 443721.8125 265.571838 170800.796875 282.127899 122027.070312 282.15213 5345248.5 282.18335 336696.90625 282.219971 188359.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352567 PEPMASS=282.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C15H23NO2S/c1-11(2)13-6-4-12(5-7-13)10-16-14(15(17)18)8-9-19-3/h4-7,11,14,16H,8-10H2,1-3H3,(H,17,18)/t14-/m0/s1 INCHIAUX=DZASBDQBKYGKMW-AWEZNQCLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352567 SCANS=9540 52.139851 356209.25 54.402481 363382.59375 65.003777 450544.6875 69.430893 491970.0 77.110703 394742.28125 77.685402 425173.65625 91.054657 1446078.75 92.552368 2170799.5 105.070251 10022073.0 105.62175 447741.90625 131.085403 691795.0 133.101166 241352048.0 133.121872 1579247.25 143.446808 485530.6875 276.412781 466518.0625 282.152069 10450691.0 282.221436 1316620.75 283.829803 623207.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352568 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-11(2)13-7-5-12(6-8-13)10-17-9-3-4-14(16)15(18)19/h5-8,11,14,17H,3-4,9-10,16H2,1-2H3,(H,18,19) INCHIAUX=HTBBQRGDJLOALT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352568 SCANS=9541 50.452728 22789.457031 54.327629 26593.837891 55.536942 23258.009766 59.45977 24946.458984 59.68895 31993.951172 69.64518 25599.244141 70.065842 157744.8125 71.982803 219973.84375 89.186943 28181.878906 91.054588 65067.273438 92.552437 115121.625 102.661034 29587.708984 105.070213 465068.15625 114.055168 91629.28125 115.24894 27942.105469 116.070808 704748.0625 117.070412 35636.503906 118.078178 50214.027344 131.08548 60831.492188 133.101135 13332435.0 133.121902 91644.289062 134.104401 52302.644531 144.020462 102696.585938 150.12735 35289.691406 153.346634 29765.248047 209.460083 34248.722656 220.431366 31959.482422 247.180344 754137.875 248.137741 50296.085938 248.164032 1392058.125 253.933929 32653.03125 265.156464 52843.511719 265.190826 1338405.25 265.214722 35038.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016352569 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-11(2)13-7-5-12(6-8-13)10-17-9-3-4-14(16)15(18)19/h5-8,11,14,17H,3-4,9-10,16H2,1-2H3,(H,18,19) INCHIAUX=HTBBQRGDJLOALT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352569 SCANS=9542 53.036171 1762.374023 53.915291 1452.705444 59.535011 1657.624023 59.705299 1697.639282 70.065903 27003.712891 87.013474 2013.0177 91.054512 3162.077148 92.552437 9887.995117 100.976608 2077.741699 105.070351 32665.474609 110.163223 1960.638306 114.054916 3156.53418 116.070831 119193.851562 116.077957 2132.562256 127.530113 1925.335205 133.101151 949185.1875 133.121826 5773.537109 134.104553 11292.855469 150.12767 2313.973145 247.180557 47856.425781 248.138611 2833.411133 248.164307 66567.726562 248.188461 1587.004395 257.046539 2381.678711 265.149231 3694.189209 265.190918 186044.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016352570 PEPMASS=287.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCC(N)C(=O)O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-11(2)13-7-5-12(6-8-13)10-17-9-3-4-14(16)15(18)19/h5-8,11,14,17H,3-4,9-10,16H2,1-2H3,(H,18,19) INCHIAUX=HTBBQRGDJLOALT-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352570 SCANS=9543 51.937691 3178.303223 52.188721 3333.448242 55.471851 3223.415283 61.455029 3766.79834 75.042961 3583.272949 91.600327 3739.604736 92.550407 13278.084961 109.037338 6338.085938 133.101089 31592.910156 138.016205 37892.226562 138.041351 4634.625488 138.052414 248539.796875 145.392715 4219.192871 169.329605 4388.470215 184.109543 33188.277344 198.125626 20053.507812 228.099182 89237.992188 228.119904 8165.447754 242.150711 14381.923828 269.161896 54762.003906 270.146149 210835.53125 270.168121 3461.351318 270.177032 4847.729492 287.136597 164605.5625 287.172668 615721.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352571 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCCN)C(=O)O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-11(2)13-7-5-12(6-8-13)10-17-14(15(18)19)4-3-9-16/h5-8,11,14,17H,3-4,9-10,16H2,1-2H3,(H,18,19) INCHIAUX=RGTKQQUUVFIDED-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352571 SCANS=9544 50.452728 22789.457031 54.327629 26593.837891 55.536942 23258.009766 59.45977 24946.458984 59.68895 31993.951172 69.64518 25599.244141 70.065842 157744.8125 71.982803 219973.84375 89.186943 28181.878906 91.054588 65067.273438 92.552437 115121.625 102.661034 29587.708984 105.070213 465068.15625 114.055168 91629.28125 115.24894 27942.105469 116.070808 704748.0625 117.070412 35636.503906 118.078178 50214.027344 131.08548 60831.492188 133.101135 13332435.0 133.121902 91644.289062 134.104401 52302.644531 144.020462 102696.585938 150.12735 35289.691406 153.346634 29765.248047 209.460083 34248.722656 220.431366 31959.482422 247.180344 754137.875 248.137741 50296.085938 248.164032 1392058.125 253.933929 32653.03125 265.156464 52843.511719 265.190826 1338405.25 265.214722 35038.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016352572 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCCN)C(=O)O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-11(2)13-7-5-12(6-8-13)10-17-14(15(18)19)4-3-9-16/h5-8,11,14,17H,3-4,9-10,16H2,1-2H3,(H,18,19) INCHIAUX=RGTKQQUUVFIDED-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352572 SCANS=9545 53.036171 1762.374023 53.915291 1452.705444 59.535011 1657.624023 59.705299 1697.639282 70.065903 27003.712891 87.013474 2013.0177 91.054512 3162.077148 92.552437 9887.995117 100.976608 2077.741699 105.070351 32665.474609 110.163223 1960.638306 114.054916 3156.53418 116.070831 119193.851562 116.077957 2132.562256 127.530113 1925.335205 133.101151 949185.1875 133.121826 5773.537109 134.104553 11292.855469 150.12767 2313.973145 247.180557 47856.425781 248.138611 2833.411133 248.164307 66567.726562 248.188461 1587.004395 257.046539 2381.678711 265.149231 3694.189209 265.190918 186044.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016352573 PEPMASS=287.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCCN)C(=O)O)cc1 INCHI=InChI=1S/C15H24N2O2/c1-11(2)13-7-5-12(6-8-13)10-17-14(15(18)19)4-3-9-16/h5-8,11,14,17H,3-4,9-10,16H2,1-2H3,(H,18,19) INCHIAUX=RGTKQQUUVFIDED-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352573 SCANS=9546 51.937691 3178.303223 52.188721 3333.448242 55.471851 3223.415283 61.455029 3766.79834 75.042961 3583.272949 91.600327 3739.604736 92.550407 13278.084961 109.037338 6338.085938 133.101089 31592.910156 138.016205 37892.226562 138.041351 4634.625488 138.052414 248539.796875 145.392715 4219.192871 169.329605 4388.470215 184.109543 33188.277344 198.125626 20053.507812 228.099182 89237.992188 228.119904 8165.447754 242.150711 14381.923828 269.161896 54762.003906 270.146149 210835.53125 270.168121 3461.351318 270.177032 4847.729492 287.136597 164605.5625 287.172668 615721.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352574 PEPMASS=298.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)17-10-8-16(9-11-17)13-20-18(19(21)22)12-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22) INCHIAUX=RVXIDEIJPVXJAF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352574 SCANS=9547 61.321812 269916.71875 91.054779 1578028.5 92.548958 335349.90625 92.553963 696254.0625 93.07045 604257.875 105.063171 662752.8125 105.070267 12206514.0 116.068336 298317.5 118.077667 623275.125 131.085526 1184128.375 133.101212 219314592.0 133.122253 1308569.5 152.895233 284817.375 203.930756 292382.28125 211.083771 305917.28125 252.175262 449359.5 289.541443 278432.3125 298.14801 586277.5625 298.179749 4850527.0 305.741089 291529.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016352575 PEPMASS=298.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2ccccc2)C(=O)O)cc1 INCHI=InChI=1S/C19H23NO2/c1-14(2)17-10-8-16(9-11-17)13-20-18(19(21)22)12-15-6-4-3-5-7-15/h3-11,14,18,20H,12-13H2,1-2H3,(H,21,22) INCHIAUX=RVXIDEIJPVXJAF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:720 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352575 SCANS=9548 57.782459 106388.757812 60.076031 109074.28125 63.582062 95657.234375 91.05468 590693.5625 92.55368 496272.96875 105.070221 5472974.0 117.070389 356472.125 118.077927 266724.59375 131.085526 417053.53125 133.079895 706782.625 133.101135 103857272.0 133.122025 706254.4375 133.127609 187943.984375 219.726974 129027.898438 250.822662 148881.71875 252.174225 220947.34375 260.765167 131277.5 298.147095 283590.625 298.179657 2852489.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352576 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C15H21NO2/c1-11(2)13-7-5-12(6-8-13)10-16-9-3-4-14(16)15(17)18/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,18) INCHIAUX=PBWBQLOMQJMBTF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352576 SCANS=9549 53.274021 243833.359375 75.745857 252114.390625 82.829353 257433.34375 91.054863 875742.1875 92.550888 305949.34375 105.063179 380380.90625 105.070259 6857590.5 114.055267 2705660.0 117.070267 409784.0 118.078056 504546.9375 131.085739 437907.9375 133.062286 330068.46875 133.079987 1463368.0 133.101212 214094304.0 133.122147 1361570.25 133.127701 452627.84375 202.159225 306374.1875 216.738708 243379.25 248.164307 55179752.0 255.785797 271776.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016352577 PEPMASS=248.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN2CCCC2C(=O)O)cc1 INCHI=InChI=1S/C15H21NO2/c1-11(2)13-7-5-12(6-8-13)10-16-9-3-4-14(16)15(17)18/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,18) INCHIAUX=PBWBQLOMQJMBTF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352577 SCANS=9550 66.399803 507392.59375 80.186363 465520.28125 91.054909 1688728.5 92.548363 998673.5625 92.553703 1381514.625 105.070213 12345608.0 113.040337 558451.75 114.05526 3114136.25 117.070152 644728.3125 131.0858 1213034.75 133.080063 2106864.5 133.084961 1967462.625 133.101181 351429856.0 133.122192 2073748.125 145.899689 533654.25 200.613297 530741.5 248.164246 78095464.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352578 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CO)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO3/c1-9(2)11-5-3-10(4-6-11)7-14-12(8-15)13(16)17/h3-6,9,12,14-15H,7-8H2,1-2H3,(H,16,17) INCHIAUX=NVTIJNWQHOTEHN-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352578 SCANS=9551 56.90815 17716.705078 76.944183 23696.859375 90.613052 19366.521484 91.054749 125388.125 92.550507 51976.542969 93.070389 31488.599609 105.070297 852848.375 117.070557 40197.34375 118.077873 48649.027344 125.249359 23343.111328 131.085251 80244.601562 133.074875 42086.066406 133.080017 111906.820312 133.084885 86274.601562 133.101196 17838308.0 133.122131 108945.320312 165.055389 26570.271484 196.33139 23193.238281 238.145096 244282.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016352579 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)O)C(C)O)cc1 INCHI=InChI=1S/C14H21NO3/c1-9(2)12-6-4-11(5-7-12)8-15-13(10(3)16)14(17)18/h4-7,9-10,13,15-16H,8H2,1-3H3,(H,17,18) INCHIAUX=XYWMOUKIPXXITM-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352579 SCANS=9552 52.116329 49119.492188 52.750099 48745.1875 53.77367 48625.460938 54.585079 59999.707031 67.723503 50424.558594 74.551086 74058.164062 82.503471 63169.300781 91.054771 263830.15625 92.553322 270539.375 99.176369 62309.839844 105.070267 1788813.0 112.110764 56834.726562 117.070457 147123.375 131.085403 232303.53125 133.061951 70621.046875 133.079971 301284.15625 133.084915 219614.0 133.101166 47137876.0 133.122177 344698.34375 160.463364 65878.375 169.288925 64248.222656 193.407562 62325.824219 252.116821 66947.898438 252.159317 1743637.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352580 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)O)C(C)O)cc1 INCHI=InChI=1S/C14H21NO3/c1-9(2)12-6-4-11(5-7-12)8-15-13(10(3)16)14(17)18/h4-7,9-10,13,15-16H,8H2,1-3H3,(H,17,18) INCHIAUX=XYWMOUKIPXXITM-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352580 SCANS=9553 66.659973 121826.210938 75.932457 117838.554688 87.656631 132584.828125 91.054626 366783.53125 92.551857 541450.3125 96.72802 116766.398438 105.063316 216770.09375 105.070267 3368556.25 117.070503 148653.765625 118.078018 164278.40625 131.085526 404778.75 133.074478 181043.890625 133.101196 80007952.0 133.12175 449384.21875 252.159195 2448669.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352581 PEPMASS=274.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)O)C(C)O)cc1 INCHI=InChI=1S/C14H21NO3/c1-9(2)12-6-4-11(5-7-12)8-15-13(10(3)16)14(17)18/h4-7,9-10,13,15-16H,8H2,1-3H3,(H,17,18) INCHIAUX=XYWMOUKIPXXITM-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352581 SCANS=9554 60.630581 1929.83252 62.83857 1645.263428 84.397293 1627.830444 92.549591 3047.089844 97.013573 6420.911133 105.070198 1808.698242 116.106583 2105.256348 133.101227 34847.859375 141.710022 2013.51062 142.236084 1992.367798 186.197937 2028.212036 197.346649 1979.430176 230.093811 2928.644287 230.115021 29891.414062 230.150696 6418.842285 241.461685 2087.461426 256.130737 12623.162109 256.179871 4807.868652 257.607849 2125.828125 274.140686 106517.8125 274.167206 4277.64209 274.190735 14220.710938 274.273987 11932.192383 END IONS BEGIN IONS TITLE=CCMSLIB00016352582 PEPMASS=337.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-14(2)16-9-7-15(8-10-16)12-22-20(21(24)25)11-17-13-23-19-6-4-3-5-18(17)19/h3-10,13-14,20,22-23H,11-12H2,1-2H3,(H,24,25) INCHIAUX=LIOZLYUCQVJMRU-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352582 SCANS=9555 77.03978 364092.96875 86.965736 231653.15625 91.054657 808558.375 92.553047 554062.125 103.21138 270091.5625 105.070213 8686180.0 117.070419 514606.65625 118.077873 550407.75 130.065186 30438976.0 131.085342 640605.5 132.080887 4800111.0 133.101181 145983696.0 133.122177 1037508.4375 144.080246 582501.0 146.060333 2159541.5 156.080093 749467.4375 158.06041 608496.125 159.09111 386712.8125 172.07666 347636.125 182.118225 270119.65625 188.070496 6729796.0 200.070541 3014637.25 206.118347 254940.65625 217.089676 1175966.25 218.074951 290338.53125 218.096344 10021472.0 220.112137 451329.96875 231.104904 460565.03125 232.111603 870906.5625 248.143784 1784795.25 260.143158 6613615.5 262.159027 700554.9375 264.173431 1957997.5 274.1586 3625788.75 278.153076 2714858.0 291.18573 830725.0 320.164124 49440840.0 337.190491 7159719.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352583 PEPMASS=337.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-14(2)16-9-7-15(8-10-16)12-22-20(21(24)25)11-17-13-23-19-6-4-3-5-18(17)19/h3-10,13-14,20,22-23H,11-12H2,1-2H3,(H,24,25) INCHIAUX=LIOZLYUCQVJMRU-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352583 SCANS=9556 52.60741 77924.554688 59.977501 79318.46875 76.500343 91648.539062 91.054939 247381.953125 92.552193 231397.28125 105.070297 2724356.5 110.776573 97368.101562 115.054337 115365.390625 117.070213 97832.09375 130.065216 7964718.5 130.079575 123146.539062 131.085892 283921.375 132.080795 1189358.25 132.247574 116226.039062 133.080872 182708.953125 133.084839 184520.34375 133.101227 38657700.0 144.080627 192450.546875 146.060364 490664.5 149.293411 99023.765625 156.080902 142397.3125 158.060059 169702.90625 161.653976 105124.601562 180.233505 83441.054688 188.070557 1691727.75 200.070251 650826.0 206.116745 110254.265625 217.088913 330069.84375 218.079529 82634.601562 218.096375 3209834.0 232.1138 140332.84375 248.142792 436140.84375 260.143097 1285292.25 262.15976 190227.28125 264.17453 473050.78125 274.159058 745334.1875 278.153687 685725.375 291.185822 287359.96875 320.134247 124939.828125 320.164215 11523311.0 335.191193 97565.539062 337.19046 1557794.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352584 PEPMASS=337.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-14(2)16-9-7-15(8-10-16)12-22-20(21(24)25)11-17-13-23-19-6-4-3-5-18(17)19/h3-10,13-14,20,22-23H,11-12H2,1-2H3,(H,24,25) INCHIAUX=LIOZLYUCQVJMRU-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352584 SCANS=9557 53.442291 171556.03125 53.57827 203351.28125 56.299831 228155.109375 66.737534 201053.359375 67.067558 199924.25 91.054718 677536.5 92.551224 925819.5625 96.812843 180193.25 99.76796 217985.421875 103.946426 212287.984375 104.062187 212734.953125 105.070221 7080420.5 117.070221 388649.90625 118.078369 280693.5625 130.065201 23120740.0 131.085632 741943.3125 132.080933 3692790.75 133.101151 111735192.0 144.081085 634162.875 146.060272 1559420.625 156.080521 557004.6875 158.059616 539557.5 159.092361 467361.1875 159.503143 213034.6875 188.070496 5490884.5 200.07048 2062116.25 206.115845 276080.0 211.310654 220590.65625 217.089249 543562.3125 218.096375 7059556.0 220.112076 337468.28125 232.11171 854483.4375 247.518173 245548.21875 248.144165 1156745.125 260.143311 4528063.0 262.1586 856276.6875 264.17395 1515721.5 274.158539 2180051.75 278.153564 2116979.5 291.186035 802093.75 293.702454 242118.046875 320.164093 38860900.0 337.190399 6464261.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352585 PEPMASS=359.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O2/c1-14(2)16-9-7-15(8-10-16)12-22-20(21(24)25)11-17-13-23-19-6-4-3-5-18(17)19/h3-10,13-14,20,22-23H,11-12H2,1-2H3,(H,24,25) INCHIAUX=LIOZLYUCQVJMRU-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352585 SCANS=9558 92.551666 6835.486816 96.005951 4071.337158 105.069908 6877.283203 133.101196 113255.90625 133.111267 5781.991211 134.104706 4877.749023 161.957474 2560.980957 181.073318 7809.283691 182.057617 83266.992188 184.109619 185593.953125 184.12233 2970.805664 200.418961 2438.485107 202.12001 31289.724609 202.332901 2562.268799 210.052338 63193.472656 210.072113 3870.769775 216.735321 2161.544678 228.099289 420266.84375 236.497849 2602.810547 246.11026 7679.641113 248.164291 4265.611816 268.401642 2506.276855 269.12558 3086.111572 277.710938 2675.860352 320.161896 7506.910645 356.296783 2587.385498 359.172699 427782.96875 359.372009 4218.960449 END IONS BEGIN IONS TITLE=CCMSLIB00016352586 PEPMASS=314.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C19H23NO3/c1-13(2)16-7-3-15(4-8-16)12-20-18(19(22)23)11-14-5-9-17(21)10-6-14/h3-10,13,18,20-21H,11-12H2,1-2H3,(H,22,23) INCHIAUX=HGWYADSWLHVVAA-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352586 SCANS=9559 69.745956 191073.609375 71.099487 198801.03125 91.054733 1059502.625 92.548431 538474.875 92.55381 526304.1875 105.070282 5821650.0 117.069946 334204.59375 118.078644 280212.3125 131.085403 679897.875 133.101242 114059080.0 133.121826 652546.0625 193.869904 234961.59375 314.175079 2871080.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352587 PEPMASS=336.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C19H23NO3/c1-13(2)16-7-3-15(4-8-16)12-20-18(19(22)23)11-14-5-9-17(21)10-6-14/h3-10,13,18,20-21H,11-12H2,1-2H3,(H,22,23) INCHIAUX=HGWYADSWLHVVAA-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352587 SCANS=9560 50.666691 1736.89209 55.03632 1692.691528 75.369034 2030.39624 88.039909 2090.796143 91.054619 3187.869873 92.552597 3400.144775 105.070107 3077.679688 130.065552 2520.986084 132.084137 6087.797852 133.09082 3797.079834 133.101166 33314.066406 134.080109 26190.925781 134.104385 13038.775391 175.097855 5081.69873 218.096344 2740.42334 219.099411 8062.970703 221.113724 2401.348633 249.145752 5732.547852 262.159027 6097.001953 263.162109 41991.789062 318.417847 2207.754395 336.151031 28233.783203 336.186249 2753.016846 336.216614 4147.675293 336.274628 2835.587891 END IONS BEGIN IONS TITLE=CCMSLIB00016352588 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C(=O)O)C(C)C)cc1 INCHI=InChI=1S/C15H23NO2/c1-10(2)13-7-5-12(6-8-13)9-16-14(11(3)4)15(17)18/h5-8,10-11,14,16H,9H2,1-4H3,(H,17,18) INCHIAUX=OTGMWJIZCALFDI-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch1_P7_A3.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352588 SCANS=9561 55.055038 2182.693604 68.634117 1998.061646 91.05455 21493.326172 92.552658 3817.131348 93.070343 6211.921875 105.070267 190703.625 105.076431 2315.650635 106.980003 2480.933594 115.054153 3415.0625 117.070259 9503.057617 118.077911 9286.904297 123.53019 2267.859131 131.085663 16739.421875 133.06218 4546.429199 133.079956 26668.652344 133.101227 3980212.25 133.122269 23576.304688 133.145905 5369.121094 134.10466 31288.982422 135.107986 25648.40625 160.341293 2456.342041 178.873062 2494.614746 222.131134 27902.355469 250.18042 113129.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016352589 PEPMASS=266.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCP(=O)(O)O INCHI=InChI=1S/C12H28NO3P/c1-3-4-5-6-7-8-9-12(2)13-10-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H2,14,15,16) INCHIAUX=NWBNIENASQVPRU-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352589 SCANS=9562 53.511669 3952.139648 57.070789 37327.335938 58.065899 10305.323242 64.905907 5866.271484 66.545807 10600.217773 71.086189 32847.996094 80.974411 10768.963867 81.070312 17184.958984 83.060989 37242.964844 84.089363 4663.509766 85.065338 18908.667969 85.101799 39954.765625 88.82692 4844.799316 92.550972 10502.586914 95.060738 51383.289062 95.085831 14705.963867 97.00528 55984.847656 98.00032 8524.988281 98.984573 14098.694336 99.080948 7125.574219 102.312218 5495.990234 105.070061 8747.056641 106.073563 8704.126953 107.447723 4791.485352 108.021103 39990.335938 109.00518 753420.5625 112.087212 89030.078125 126.001549 6506.200195 126.012177 28802.310547 126.015999 20086.787109 126.031517 4343867.0 126.046303 24752.441406 126.050789 27756.806641 126.1026 13902.979492 127.01519 8047.737793 137.13266 13215.470703 138.102768 27500.644531 152.048492 7115.32666 155.142838 36688.085938 159.067551 9444.475586 170.190201 20100.279297 184.169525 40189.546875 184.205811 15023.110352 184.518356 6282.001465 237.659286 20520.384766 248.212494 39943.375 266.094055 7968.086426 266.127472 30080.615234 266.165131 88616.015625 266.187744 4440884.5 266.221313 596177.375 266.258606 180558.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016352590 PEPMASS=288.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCP(=O)(O)O INCHI=InChI=1S/C12H28NO3P/c1-3-4-5-6-7-8-9-12(2)13-10-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H2,14,15,16) INCHIAUX=NWBNIENASQVPRU-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352590 SCANS=9563 71.815659 3305.825439 72.041481 6369.022949 72.081284 3661.227783 84.081329 9166.273438 92.466682 3361.259033 92.552994 7223.405762 92.934021 4540.600586 94.518188 3649.216309 94.551048 3659.722656 101.971893 5727.568359 102.091499 9209.254883 115.148872 3329.551514 121.995506 3610.794678 130.002686 39937.769531 130.08638 27881.058594 130.986816 61313.042969 138.535217 3701.351807 148.001526 4576.124023 148.013336 96176.414062 148.038559 23956.765625 148.096481 33517.695312 156.173813 8204.643555 160.074295 4422.181641 166.283722 3702.509033 178.15712 6282.332031 204.171417 5155.90918 206.039551 4173.140137 222.32196 3246.598633 239.52269 3978.060303 260.138519 43077.6875 262.608429 3552.541748 270.158966 374277.625 270.190063 6309.587402 286.154083 6797.754395 288.102997 20024.0 288.116028 15837.321289 288.169373 2959007.0 288.238403 22402.410156 288.250305 19477.175781 288.274353 17465.519531 305.042664 3991.896973 306.179718 26328.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016352591 PEPMASS=292.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H29NO2/c1-3-4-5-6-7-9-12-15(2)19-17(18(20)21)16-13-10-8-11-14-16/h8,10-11,13-15,17,19H,3-7,9,12H2,1-2H3,(H,20,21) INCHIAUX=SSEQEHNHCFHFJG-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352591 SCANS=9564 57.068138 137901.4375 57.070728 1806567.375 57.43576 56036.042969 58.065979 65460.09375 59.56403 58818.566406 71.08252 123502.046875 71.086258 1743734.75 77.035553 55964.539062 77.039482 113023.015625 79.054817 860342.1875 85.101723 2200989.0 90.139374 63088.867188 92.552917 237993.671875 95.04966 157849.3125 99.116722 88299.0 106.065399 7962367.0 107.049454 3442355.5 107.055443 57891.5 117.988121 74116.757812 123.044113 298604.25 135.022461 451623.125 135.026794 223016.0625 135.04393 58181456.0 135.065125 414526.40625 135.071381 137895.234375 138.102173 80613.507812 152.070419 27012502.0 153.05423 230094.15625 156.17421 200243.328125 158.19017 654895.9375 163.07547 64251.746094 170.190186 855118.875 177.939987 65005.804688 246.19548 107164.570312 246.221176 2578262.75 277.52356 66470.335938 292.226471 32486768.0 292.293671 178226.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352592 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H29NO2/c1-3-4-5-6-7-9-12-15(2)19-17(18(20)21)16-13-10-8-11-14-16/h8,10-11,13-15,17,19H,3-7,9,12H2,1-2H3,(H,20,21) INCHIAUX=SSEQEHNHCFHFJG-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352592 SCANS=9565 57.068138 25045.898438 57.070759 380450.46875 58.063412 41273.910156 58.065971 531424.75 69.840607 21997.662109 71.086227 366012.40625 72.081322 24349.048828 72.809761 22605.376953 77.039757 23007.238281 79.054657 139000.15625 82.065468 27418.164062 85.101761 472647.90625 92.553703 61725.785156 95.049622 65970.4375 103.980522 21193.087891 106.06543 1543038.125 106.072792 55202.171875 107.049454 623140.625 107.248421 24523.710938 119.684753 22371.705078 121.084846 26499.291016 123.044113 333717.90625 135.043961 10631437.0 135.065216 72121.015625 137.059326 50686.96875 149.059937 37395.660156 150.055038 40683.441406 151.060226 26037.724609 152.070465 5660875.5 153.054703 47055.84375 156.174622 108244.242188 158.19014 157855.359375 163.074905 28250.46875 170.190094 3906788.0 177.090851 36580.289062 246.221268 502875.5 264.232574 48094.148438 292.191315 37567.609375 292.226562 8266354.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352593 PEPMASS=314.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H29NO2/c1-3-4-5-6-7-9-12-15(2)19-17(18(20)21)16-13-10-8-11-14-16/h8,10-11,13-15,17,19H,3-7,9,12H2,1-2H3,(H,20,21) INCHIAUX=SSEQEHNHCFHFJG-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352593 SCANS=9566 55.73037 1838.023193 58.99036 1622.689941 61.92556 1989.062988 80.256844 1901.126953 81.083817 1899.693237 83.950798 2765.214844 91.928787 2254.520752 92.552612 2962.45752 105.07003 7494.229004 122.096474 11592.379883 128.037445 6112.563477 128.047073 186865.375 128.056808 4325.394531 129.031052 71991.390625 130.062393 8436.265625 135.383011 2081.845947 140.60228 2389.606689 146.05777 3942.695557 157.025864 109618.945312 169.073532 5367.193848 175.036789 15510.416992 180.171875 3426.625732 184.204147 2469.971436 185.209579 2941.797119 198.053116 3896.087402 272.478912 2485.470459 276.390808 2543.213379 314.208374 400484.21875 314.272766 3030.822998 314.283508 4659.554688 314.339874 3547.440918 END IONS BEGIN IONS TITLE=CCMSLIB00016352594 PEPMASS=367.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H30N2O5/c1-3-4-5-6-7-8-9-14(2)20-16(19(23)24)12-15-10-11-18(22)17(13-15)21(25)26/h10-11,13-14,16,20,22H,3-9,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1 INCHIAUX=SFIXYKUZWBTQIV-WMCAAGNKSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352594 SCANS=9567 54.51033 13389.976562 56.765701 21111.285156 57.07074 671469.4375 61.315231 13920.585938 63.748989 15807.144531 66.7584 14754.217773 71.08625 637901.8125 81.495827 18697.066406 85.10173 869906.4375 91.803452 16486.453125 92.55014 50988.273438 92.55526 16006.74707 93.033684 17889.873047 99.117126 26539.480469 104.049599 20973.128906 105.728889 17007.734375 107.049477 19137.986328 117.0448 131805.625 120.274384 16967.742188 133.052155 38114.113281 135.055069 53842.804688 136.039078 149003.203125 146.035782 18966.083984 146.047134 19859.943359 148.039246 104418.078125 163.049911 37066.175781 164.034012 430915.03125 166.992416 17392.017578 168.014374 37031.964844 168.028885 957386.25 168.043915 18329.214844 177.443893 15371.6875 181.0271 101244.851562 181.060516 16910868.0 181.086472 83652.640625 181.093811 123773.9375 192.028885 44305.621094 197.14621 17223.642578 203.719589 17520.152344 209.056946 41733.386719 210.039413 2305857.25 221.973755 18675.238281 227.019562 48456.734375 227.065857 7283780.0 244.227463 22830.533203 268.093079 21498.548828 307.738586 17254.958984 321.217682 205193.4375 354.573639 21411.730469 367.222137 5230900.0 378.973999 16428.673828 END IONS BEGIN IONS TITLE=CCMSLIB00016352595 PEPMASS=367.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H30N2O5/c1-3-4-5-6-7-8-9-14(2)20-16(19(23)24)12-15-10-11-18(22)17(13-15)21(25)26/h10-11,13-14,16,20,22H,3-9,12H2,1-2H3,(H,23,24)/t14?,16-/m0/s1 INCHIAUX=SFIXYKUZWBTQIV-WMCAAGNKSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352595 SCANS=9568 57.070759 797611.625 60.28886 32583.212891 63.59388 28995.021484 68.565292 27503.630859 71.082588 34808.929688 71.08625 719503.1875 78.047363 38360.957031 85.096657 43360.527344 85.101768 1007658.5 92.548531 123602.90625 92.555153 92331.789062 94.347427 30638.224609 117.044739 164801.578125 133.052277 57560.691406 135.054794 76328.328125 136.039169 204270.84375 148.038925 100514.078125 159.140625 31021.886719 164.033997 479104.46875 168.028976 1107369.75 168.041534 27590.214844 181.027664 108295.546875 181.060547 19845360.0 181.085968 121925.921875 181.093765 136718.046875 192.028778 52947.066406 210.039459 2696291.75 211.762558 35936.785156 227.065903 9024574.0 321.217102 259948.328125 333.785919 36281.976562 367.222198 7238306.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352596 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H34N2O/c1-4-5-6-7-8-9-10-17(2)22-14-13-18-16-23-21-12-11-19(24-3)15-20(18)21/h11-12,15-17,22-23H,4-10,13-14H2,1-3H3 INCHIAUX=PHCUWKSHMFUPHW-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352596 SCANS=9569 57.070709 399177.59375 58.063061 267223.1875 58.065979 7488875.5 71.086166 431978.03125 72.081322 189191.09375 85.101631 668989.875 86.058952 165099.375 92.550087 759325.8125 102.047089 249159.9375 115.054428 214836.6875 131.072464 408214.03125 142.550186 171895.4375 143.072662 1107866.375 144.080765 358095.28125 147.067444 205644.578125 147.403381 187486.53125 148.075455 3205490.75 158.189575 271773.1875 159.067642 4018888.75 162.054825 951092.4375 162.077103 431949.875 162.091125 13037270.0 170.190109 63033944.0 174.059402 1328235.5 174.091171 202890672.0 174.122604 1135762.125 174.149902 271858.90625 220.343826 213194.328125 331.273712 38374524.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352597 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H34N2O/c1-4-5-6-7-8-9-10-17(2)22-14-13-18-16-23-21-12-11-19(24-3)15-20(18)21/h11-12,15-17,22-23H,4-10,13-14H2,1-3H3 INCHIAUX=PHCUWKSHMFUPHW-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352597 SCANS=9570 54.27018 16305.579102 58.065948 184300.8125 67.746643 15306.787109 77.330269 18817.863281 82.579948 15823.478516 83.250938 15680.942383 87.262817 19096.183594 92.551682 76799.34375 92.579224 18756.087891 95.649857 19328.283203 96.944023 21184.642578 113.297813 18424.019531 117.026543 19404.044922 132.06546 65527.359375 148.075439 137117.546875 159.067429 74103.25 162.091187 578112.9375 162.105301 21992.021484 170.190109 3470969.25 174.091141 7163781.5 331.273438 3503777.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352598 PEPMASS=271.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCNC(=N)N INCHI=InChI=1S/C15H34N4/c1-3-4-5-6-7-8-11-14(2)18-12-9-10-13-19-15(16)17/h14,18H,3-13H2,1-2H3,(H4,16,17,19) INCHIAUX=XTUVQYYBWKODMF-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352598 SCANS=9571 53.058479 37683.371094 55.029949 25589.173828 55.055191 14592.526367 57.068279 21873.064453 57.070599 77301.234375 60.05648 106724.632812 67.820534 21461.269531 70.065773 45922.765625 71.08622 65060.75 72.056511 27570.447266 72.081497 3261150.5 72.089577 17757.228516 85.101692 105301.390625 97.076447 1152564.125 97.083023 20414.802734 98.097458 21546.654297 114.081268 43305.417969 114.086243 155091.21875 114.089577 133147.953125 114.102829 20131778.0 114.116043 82990.210938 114.11956 125699.351562 114.128273 175937.8125 114.133987 18984.267578 114.142509 14841.091797 158.189957 16677.458984 170.189804 12913.385742 174.091171 12869.40918 184.205688 41932.960938 212.194473 115320.71875 212.23703 17115916.0 212.27948 92877.796875 212.314331 17579.308594 213.796524 10581.99707 229.263657 28173.873047 254.258789 263263.84375 271.223572 74692.390625 271.285248 12399866.0 271.332611 57945.160156 271.346619 76678.359375 271.39856 13824.364258 END IONS BEGIN IONS TITLE=CCMSLIB00016352599 PEPMASS=271.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(=N)NCCCCN INCHI=InChI=1S/C15H34N4/c1-3-4-5-6-7-8-11-14(2)19-15(17)18-13-10-9-12-16/h14H,3-13,16H2,1-2H3,(H3,17,18,19) INCHIAUX=RROPFZUDFKBWOL-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352599 SCANS=9572 53.058479 37683.371094 55.029949 25589.173828 55.055191 14592.526367 57.068279 21873.064453 57.070599 77301.234375 60.05648 106724.632812 67.820534 21461.269531 70.065773 45922.765625 71.08622 65060.75 72.056511 27570.447266 72.081497 3261150.5 72.089577 17757.228516 85.101692 105301.390625 97.076447 1152564.125 97.083023 20414.802734 98.097458 21546.654297 114.081268 43305.417969 114.086243 155091.21875 114.089577 133147.953125 114.102829 20131778.0 114.116043 82990.210938 114.11956 125699.351562 114.128273 175937.8125 114.133987 18984.267578 114.142509 14841.091797 158.189957 16677.458984 170.189804 12913.385742 174.091171 12869.40918 184.205688 41932.960938 212.194473 115320.71875 212.23703 17115916.0 212.27948 92877.796875 212.314331 17579.308594 213.796524 10581.99707 229.263657 28173.873047 254.258789 263263.84375 271.223572 74692.390625 271.285248 12399866.0 271.332611 57945.160156 271.346619 76678.359375 271.39856 13824.364258 END IONS BEGIN IONS TITLE=CCMSLIB00016352600 PEPMASS=317.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Decanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C15H32N4O3/c1-3-4-5-6-7-8-9-12(2)18-15(17)19-22-11-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19)/t12?,13-/m0/s1 INCHIAUX=YOCUTYLBEYACHJ-ABLWVSNPSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352600 SCANS=9573 50.591 71902.148438 56.050301 676533.625 57.07082 179407.28125 58.040989 242884.65625 60.056301 255879.796875 66.146217 83597.5625 71.086411 246822.3125 72.045113 2353209.5 74.024529 229161.25 74.060806 169347.78125 76.046883 179468.609375 76.051224 2965001.5 79.311989 88178.132812 85.101692 302988.8125 92.547256 201429.265625 92.553673 512016.125 98.36158 93776.4375 101.773918 79945.382812 102.055313 1046464.9375 102.255623 85729.679688 114.066551 104449.265625 116.082008 1764849.75 118.050034 20200088.0 120.06559 309933.0625 131.09317 161732.640625 133.762939 82313.75 135.076782 95582.617188 137.92778 94143.695312 159.087708 228840.015625 160.043793 396272.4375 160.050369 259241.71875 160.071503 57264808.0 160.098892 357074.21875 177.098175 2157788.0 196.205826 27040434.0 196.242584 101065.351562 242.185669 211198.84375 242.21106 5793163.5 258.205872 560692.0625 258.230103 81883.265625 258.239685 73380.023438 271.247314 129041.257812 273.264038 160085.703125 275.235504 102281.976562 317.254181 36021936.0 317.330719 223824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016352601 PEPMASS=317.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Decanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O3/c1-3-4-5-6-7-8-9-12(2)18-13(14(20)21)10-11-22-19-15(16)17/h12-13,18H,3-11H2,1-2H3,(H,20,21)(H4,16,17,19)/t12?,13-/m0/s1 INCHIAUX=KGGLZFAFBVACIP-ABLWVSNPSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352601 SCANS=9574 50.591 71902.148438 56.050301 676533.625 57.07082 179407.28125 58.040989 242884.65625 60.056301 255879.796875 66.146217 83597.5625 71.086411 246822.3125 72.045113 2353209.5 74.024529 229161.25 74.060806 169347.78125 76.046883 179468.609375 76.051224 2965001.5 79.311989 88178.132812 85.101692 302988.8125 92.547256 201429.265625 92.553673 512016.125 98.36158 93776.4375 101.773918 79945.382812 102.055313 1046464.9375 102.255623 85729.679688 114.066551 104449.265625 116.082008 1764849.75 118.050034 20200088.0 120.06559 309933.0625 131.09317 161732.640625 133.762939 82313.75 135.076782 95582.617188 137.92778 94143.695312 159.087708 228840.015625 160.043793 396272.4375 160.050369 259241.71875 160.071503 57264808.0 160.098892 357074.21875 177.098175 2157788.0 196.205826 27040434.0 196.242584 101065.351562 242.185669 211198.84375 242.21106 5793163.5 258.205872 560692.0625 258.230103 81883.265625 258.239685 73380.023438 271.247314 129041.257812 273.264038 160085.703125 275.235504 102281.976562 317.254181 36021936.0 317.330719 223824.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016352602 PEPMASS=294.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H31NO2/c1-3-4-5-6-7-8-9-15(2)19-13-12-16-10-11-17(20)18(21)14-16/h10-11,14-15,19-21H,3-9,12-13H2,1-2H3 INCHIAUX=NOTXCFIGEZOTNB-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352602 SCANS=9575 53.244949 17701.630859 57.070808 264314.9375 58.065819 75063.296875 61.85199 18284.15625 71.086273 224788.0 73.559196 39625.03125 82.20533 23120.417969 85.1017 325953.21875 87.344627 21802.886719 91.054733 436557.75 92.552101 112045.570312 109.065041 48247.292969 119.040802 36253.488281 119.04924 587096.5 135.043976 41365.714844 136.047714 69616.226562 137.018784 28015.615234 137.059586 19177166.0 137.081299 124004.578125 137.106186 34352.144531 151.07579 55370.480469 152.070633 80164.789062 153.073822 32337.251953 154.086105 1081805.75 158.17662 39231.5625 158.19017 1189853.375 158.203491 31731.052734 165.092133 48835.195312 170.190125 534107.625 203.863968 22053.308594 213.651871 24331.273438 277.217987 137792.203125 291.554077 29835.804688 294.132416 54010.429688 294.174164 91449.046875 294.24231 17360366.0 294.295471 97243.851562 294.31131 106720.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352603 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-3-4-5-6-7-8-10-13(2)15-12-9-11-14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17) INCHIAUX=VEZQIONJAATRIC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352603 SCANS=9576 53.853039 314166.8125 54.73151 350461.96875 55.828011 309325.8125 57.06815 558796.4375 57.070728 8180240.0 59.028099 316058.875 61.05574 725618.8125 68.049973 537810.3125 69.031288 422309.5625 69.03421 4605037.0 71.086273 7056846.5 80.925697 384334.75 85.101723 9928221.0 86.0606 48491768.0 86.065132 431009.4375 87.044601 52598352.0 87.049454 1103588.625 88.477043 396454.78125 88.567787 455776.3125 92.550018 2684466.25 92.556099 902034.0 104.070938 49232244.0 104.076897 783451.375 158.190048 2934506.25 244.174515 2896821.5 244.185638 1758476.125 244.226776 403683936.0 244.26825 2642614.25 244.278687 2845683.0 244.29335 953150.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352604 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-3-4-5-6-7-8-10-13(2)15-12-9-11-14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17) INCHIAUX=VEZQIONJAATRIC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352604 SCANS=9577 57.068081 28160.705078 57.070759 370035.21875 58.339111 28170.115234 59.339458 26795.224609 61.055981 41418.484375 63.042019 24240.011719 63.697922 26547.753906 65.246887 26187.046875 68.05011 51501.449219 69.034157 199918.15625 71.08622 361532.21875 76.93544 30060.708984 85.101753 510709.625 86.060623 2161892.0 87.044617 2625126.0 87.049141 34080.71875 92.552383 128843.15625 104.070961 2487236.75 104.076767 38238.191406 104.081337 48086.175781 140.477615 30342.195312 158.190231 160499.765625 192.569595 35084.949219 194.418442 30090.310547 244.130646 43283.980469 244.174622 179235.5 244.185455 96371.148438 244.226822 23768600.0 244.278381 139967.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016352605 PEPMASS=266.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-3-4-5-6-7-8-10-13(2)15-12-9-11-14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17) INCHIAUX=VEZQIONJAATRIC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352605 SCANS=9578 50.794701 3116.644287 58.261429 2839.803223 60.377171 4319.757324 83.060913 6811.032715 85.101334 3941.633057 86.65921 4626.737305 92.549713 9317.495117 92.554916 7099.620605 95.060966 5106.352539 101.470619 3485.111572 108.011337 8896.046875 109.026283 683494.375 126.021973 69476.632812 126.066704 5929.67627 126.102852 9385.277344 127.036697 12132.77832 135.099518 3604.668213 137.972626 3422.535645 144.007416 4146.680176 144.080505 7233.719727 150.052826 6384.178223 179.292007 3993.225342 180.171448 3868.485596 248.197556 149132.765625 249.221161 5034.459961 266.185028 41246.433594 266.208496 1836262.5 266.257538 83477.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016352606 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-3-4-5-6-7-8-9-14(2)17-11-10-15-12-16-13-18-15/h12-14,17H,3-11H2,1-2H3,(H,16,18) INCHIAUX=URBGERSLSBFSEJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352606 SCANS=9579 52.017891 468889.09375 54.99559 497999.03125 56.050179 502577.5625 57.070759 3642439.75 58.063389 572736.875 58.065979 6465548.0 62.28656 536672.25 63.059528 2069508.375 68.050163 841314.375 71.086243 2665624.25 82.053833 1157359.75 83.060944 76279256.0 84.114143 533400.4375 85.101723 3534790.0 91.756767 549368.6875 92.549461 2103822.0 95.060806 164213584.0 105.743401 636621.75 107.626083 540941.375 110.071533 917595.9375 112.071274 828777.875 112.087143 179916528.0 112.10305 990479.75 121.422432 533559.625 123.37809 509694.21875 158.190155 3909191.5 170.190018 36186756.0 170.205154 869910.4375 208.205917 962595.375 250.227432 6336277.0 250.322525 862007.3125 252.127014 1157726.625 252.173431 1906137.5 252.187958 5653888.0 252.199326 4354267.0 252.243011 901218496.0 252.285278 5467831.0 252.297699 6080637.5 252.343796 1099901.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352607 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-3-4-5-6-7-8-9-14(2)17-11-10-15-12-16-13-18-15/h12-14,17H,3-11H2,1-2H3,(H,16,18) INCHIAUX=URBGERSLSBFSEJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352607 SCANS=9580 50.389118 165994.0625 57.071049 568466.1875 58.065971 1100754.875 63.0597 565648.625 64.326347 191663.921875 71.086388 582926.0625 82.053879 345063.375 83.060966 14897887.0 83.06842 298349.625 85.101723 745499.5 92.549103 412863.1875 95.055962 476843.46875 95.060822 31317784.0 110.071793 270397.09375 112.087181 37464224.0 114.1082 194097.140625 141.436981 221854.96875 158.190216 733064.3125 166.240875 233696.9375 170.178925 138335.453125 170.190063 6993606.5 187.241821 235335.078125 250.228073 1351905.125 252.139954 299552.84375 252.189117 1656126.625 252.243057 230294144.0 252.298309 1543456.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352608 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-3-4-5-6-7-8-9-14(2)17-11-10-15-12-16-13-18-15/h12-14,17H,3-11H2,1-2H3,(H,16,18) INCHIAUX=URBGERSLSBFSEJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352608 SCANS=9581 57.07098 333865.46875 58.065811 670719.125 63.060249 189858.796875 68.008301 180541.3125 79.025864 163241.796875 83.060944 6776435.5 86.140213 166292.171875 92.550529 271539.75 95.060829 13777636.0 95.065819 129867.609375 112.087189 16397339.0 112.093452 137632.46875 141.399719 175348.25 148.304031 169372.0625 158.190308 322424.65625 161.147766 180785.421875 170.189957 3004807.5 180.251694 155535.71875 250.226746 540561.6875 252.189041 594019.5 252.243042 91046800.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352609 PEPMASS=252.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Decanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C15H29N3/c1-3-4-5-6-7-8-9-14(2)17-11-10-15-12-16-13-18-15/h12-14,17H,3-11H2,1-2H3,(H,16,18) INCHIAUX=URBGERSLSBFSEJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352609 SCANS=9582 57.06871 125777.945312 57.071072 423025.09375 58.06599 1074358.875 63.059559 453104.46875 71.086517 338819.875 74.483231 119530.9375 82.053902 250959.421875 83.060966 12790638.0 85.101707 620911.875 92.548553 297432.25 92.554497 303084.25 95.060852 25637188.0 110.071564 199632.8125 112.087196 32448960.0 113.529297 151649.59375 119.342613 143905.265625 158.190323 876810.625 170.175125 125509.523438 170.190109 6201246.0 194.087189 125327.921875 250.227371 947629.875 252.126648 208494.984375 252.188538 1364382.875 252.199448 1158072.5 252.243118 207963568.0 252.285568 1134161.875 252.29805 1452049.125 252.313522 548855.25 254.95694 153854.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016352610 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-3-4-5-6-7-8-11-14(2)21-15(16(22)23)12-9-10-13-20-17(18)19/h14-15,21H,3-13H2,1-2H3,(H,22,23)(H4,18,19,20)/t14?,15-/m0/s1 INCHIAUX=OPJFNTTUBZSHDV-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352610 SCANS=9583 57.07074 84954.398438 59.280979 63461.648438 60.05632 157498.78125 62.15712 64448.117188 63.634781 65638.9375 69.070396 129999.960938 79.24279 74123.179688 82.321938 97744.3125 82.403519 91230.804688 84.081337 4736159.5 85.065407 145933.25 85.101868 198713.5625 86.096939 2345437.5 92.55072 565547.9375 96.33947 75491.101562 99.091957 110476.710938 100.901253 82593.46875 101.094872 110898.546875 102.091766 142699.203125 111.091911 696784.0 112.07563 770352.3125 113.652061 74514.40625 126.102623 2857155.75 126.10984 49239.203125 127.086723 1179697.5 128.108536 178692.375 128.118256 4485160.5 128.125443 74145.523438 129.102188 1539369.75 130.086243 2504929.5 136.086639 330518.0625 137.071045 105461.773438 144.113022 21064596.0 145.144836 84921.609375 154.097275 968447.0 155.081085 208457.0 158.190155 232412.90625 163.889542 82190.445312 172.107864 2610816.5 172.129761 104998.320312 188.126755 288808.8125 189.134338 555780.125 196.466568 89677.695312 224.237 210318.03125 226.252701 2154335.75 233.122269 92828.835938 251.248642 159044.046875 266.260132 122162.570312 268.273987 567460.6875 269.258392 2344544.0 270.242828 823203.8125 285.30072 1491522.0 287.268829 322008.6875 288.169647 160128.84375 293.268951 229895.5625 311.281525 117091.117188 312.26416 1323109.375 329.208649 308554.03125 329.227692 202471.890625 329.290436 45036560.0 329.370819 278781.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352611 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-3-4-5-6-7-8-11-14(2)21-17(19)20-13-10-9-12-15(18)16(22)23/h14-15H,3-13,18H2,1-2H3,(H,22,23)(H3,19,20,21)/t14?,15-/m0/s1 INCHIAUX=HRZAQWKGXUWVMK-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352611 SCANS=9584 57.07074 84954.398438 59.280979 63461.648438 60.05632 157498.78125 62.15712 64448.117188 63.634781 65638.9375 69.070396 129999.960938 79.24279 74123.179688 82.321938 97744.3125 82.403519 91230.804688 84.081337 4736159.5 85.065407 145933.25 85.101868 198713.5625 86.096939 2345437.5 92.55072 565547.9375 96.33947 75491.101562 99.091957 110476.710938 100.901253 82593.46875 101.094872 110898.546875 102.091766 142699.203125 111.091911 696784.0 112.07563 770352.3125 113.652061 74514.40625 126.102623 2857155.75 126.10984 49239.203125 127.086723 1179697.5 128.108536 178692.375 128.118256 4485160.5 128.125443 74145.523438 129.102188 1539369.75 130.086243 2504929.5 136.086639 330518.0625 137.071045 105461.773438 144.113022 21064596.0 145.144836 84921.609375 154.097275 968447.0 155.081085 208457.0 158.190155 232412.90625 163.889542 82190.445312 172.107864 2610816.5 172.129761 104998.320312 188.126755 288808.8125 189.134338 555780.125 196.466568 89677.695312 224.237 210318.03125 226.252701 2154335.75 233.122269 92828.835938 251.248642 159044.046875 266.260132 122162.570312 268.273987 567460.6875 269.258392 2344544.0 270.242828 823203.8125 285.30072 1491522.0 287.268829 322008.6875 288.169647 160128.84375 293.268951 229895.5625 311.281525 117091.117188 312.26416 1323109.375 329.208649 308554.03125 329.227692 202471.890625 329.290436 45036560.0 329.370819 278781.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352612 PEPMASS=272.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-12(2)16-11-13(17)10-14(16)15(18)19/h12-14,17H,3-11H2,1-2H3,(H,18,19) INCHIAUX=NCKXEYNOIMXPKB-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352612 SCANS=9585 53.279659 13343.214844 56.05035 19402.117188 57.06852 20059.185547 57.07074 772863.3125 57.073582 35468.582031 57.86277 13651.677734 66.73542 14837.298828 68.05024 315253.625 68.053833 26256.447266 68.063568 24450.320312 69.070686 16103.878906 71.086243 853715.625 75.985527 14938.200195 85.101753 1083591.25 86.0606 3039211.0 86.072029 21612.496094 86.086243 75579.523438 86.09697 11156000.0 86.105362 36777.894531 86.107964 84361.976562 99.117363 26656.232422 105.070152 50423.199219 112.366364 16381.353516 114.055199 220696.953125 114.091621 86201.664062 114.127502 35332.691406 119.162567 17264.957031 122.096573 76194.765625 130.049988 36610.257812 132.057968 141360.828125 132.065475 7044205.5 132.081711 58943.945312 132.085571 82304.28125 132.093964 125189.914062 132.101807 9396867.0 144.080002 27145.195312 162.427383 17575.171875 185.209366 23093.279297 210.944763 18166.652344 226.218918 225725.90625 226.252487 1624726.125 242.609848 17877.322266 257.77478 18828.003906 272.160706 89628.96875 272.17337 76803.039062 272.22171 11897001.0 272.257568 13984678.0 272.281525 246587.90625 272.319275 103338.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016352613 PEPMASS=272.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-12(2)16-11-13(17)10-14(16)15(18)19/h12-14,17H,3-11H2,1-2H3,(H,18,19) INCHIAUX=NCKXEYNOIMXPKB-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352613 SCANS=9586 51.16711 83925.265625 57.070751 1295402.5 68.024651 108147.898438 68.050194 1952465.625 68.054008 166396.953125 71.086227 1509270.5 85.101768 1622217.25 86.0606 19911646.0 86.064621 355607.46875 86.096977 189381.125 87.598183 112768.828125 92.553368 148768.40625 93.508926 144413.609375 114.055138 1512403.0 126.161774 115040.421875 130.050201 298623.75 132.065475 45703916.0 132.085922 352752.25 226.21637 1403779.5 229.43306 128901.398438 272.160553 562664.6875 272.17218 384606.5 272.221558 86209936.0 272.268341 421436.375 272.282623 666550.875 272.299713 237708.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016352614 PEPMASS=294.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-12(2)16-11-13(17)10-14(16)15(18)19/h12-14,17H,3-11H2,1-2H3,(H,18,19) INCHIAUX=NCKXEYNOIMXPKB-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352614 SCANS=9587 56.780048 5518.545898 57.070751 97915.640625 58.06599 33032.855469 61.081501 5750.162598 64.533417 6089.209473 65.039597 9046.385742 71.086281 79140.554688 73.559219 15047.111328 74.701431 5787.626465 83.08596 6360.107422 85.10173 136628.203125 88.264107 6338.71582 91.054764 153147.640625 92.552757 10962.802734 106.066032 6712.736328 107.04953 8682.515625 109.065163 21639.851562 119.049294 217302.765625 120.503517 5659.791016 132.080124 7914.680664 135.043991 21943.189453 136.047287 6988.486328 137.059616 7079484.5 137.081497 42641.621094 149.107101 20810.0625 151.075287 25136.375 152.070816 22228.009766 154.073654 16603.759766 154.086121 441969.625 158.176895 17408.222656 158.190201 533593.875 158.203522 15535.116211 165.091049 16331.878906 170.190125 206464.15625 171.193665 21326.253906 177.514771 6265.549316 277.215942 53925.59375 294.128876 33389.050781 294.17276 32100.302734 294.205536 341624.28125 294.242249 6813048.0 294.295685 36463.953125 294.311493 46202.875 305.853882 8176.061523 307.304291 7069.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016352615 PEPMASS=338.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H31NO4/c1-3-4-5-6-7-8-9-14(2)20-16(19(23)24)12-15-10-11-17(21)18(22)13-15/h10-11,13-14,16,20-22H,3-9,12H2,1-2H3,(H,23,24) INCHIAUX=YKHNMIXANSMHHZ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352615 SCANS=9588 51.065182 8726.140625 57.07077 227688.3125 60.129452 9662.241211 65.531036 8773.173828 67.81179 9092.097656 71.086243 206033.734375 74.283913 11545.960938 75.413696 8592.279297 85.101738 277004.34375 91.055054 12641.637695 92.548058 33907.753906 92.554642 37464.234375 93.034103 10282.723633 104.649178 11108.692383 107.049171 66095.179688 111.044167 66983.921875 116.331909 10639.541016 119.049454 18056.972656 123.044724 13271.389648 131.639252 11509.316406 134.060165 12664.339844 135.04393 1092905.75 137.059555 55296.429688 139.038773 1870261.125 139.060974 12951.770508 152.037903 15257.900391 152.045319 33203.589844 152.070435 5828142.5 152.096176 36848.421875 158.190155 115456.007812 163.024353 16700.644531 163.038681 579875.8125 180.064728 15284.368164 181.016403 38349.707031 181.04924 5044297.5 181.07489 15894.726562 181.082642 34826.90625 198.061951 68587.015625 198.075806 3649318.25 198.113586 22523.070312 211.371796 10072.712891 214.179474 60020.324219 279.193817 16386.501953 292.22644 547108.75 321.204132 11528.766602 327.284424 11708.568359 338.146545 37580.136719 338.231842 6372636.0 338.298096 24907.912109 338.316498 39310.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016352616 PEPMASS=338.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H31NO4/c1-3-4-5-6-7-8-9-14(2)20-16(19(23)24)12-15-10-11-17(21)18(22)13-15/h10-11,13-14,16,20-22H,3-9,12H2,1-2H3,(H,23,24) INCHIAUX=YKHNMIXANSMHHZ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352616 SCANS=9589 57.07077 1227476.25 59.92416 86147.289062 71.086357 1184354.5 84.556297 105033.3125 85.101807 1509342.5 89.039207 85245.296875 91.054779 85167.585938 92.550018 498065.9375 93.033524 76812.976562 102.055634 100834.445312 107.049377 347771.25 111.044273 364675.375 114.101936 102163.953125 119.049339 112374.257812 123.044006 102843.867188 134.060318 77800.101562 135.043991 6754796.5 137.059387 342303.4375 139.038803 11614078.0 152.070496 35493872.0 152.09549 207865.125 153.054535 152014.75 158.190201 601821.625 163.038818 3469483.25 181.016327 194991.203125 181.049316 31442144.0 198.075912 22638508.0 214.179535 281022.625 275.044281 84329.117188 292.226471 3335236.75 338.148315 193565.65625 338.231964 36900808.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352617 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-5-6-7-8-9-10-11-14(4)17-15(16(18)19)12-13(2)3/h13-15,17H,5-12H2,1-4H3,(H,18,19) INCHIAUX=CZFYTHMWRMZNDN-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352617 SCANS=9590 51.528858 31198.347656 56.050491 48726.273438 57.068039 91934.515625 57.070709 1082424.125 57.516689 32268.287109 59.57021 35312.765625 68.050217 419253.84375 68.053963 57763.320312 68.063232 46532.667969 71.086281 1203401.125 85.101753 1376673.0 86.0606 3713536.5 86.08609 67327.78125 86.096962 14101348.0 86.107529 85429.164062 86.888786 40685.421875 87.664253 35811.917969 90.489517 38706.304688 92.549004 110516.671875 92.554764 62525.5625 95.085403 39810.125 105.070061 46736.929688 114.055153 307835.65625 114.091698 115590.109375 119.775192 42740.648438 122.096581 76025.460938 122.956001 49925.765625 130.049713 45258.523438 132.06546 9495781.0 132.101807 12842295.0 172.646286 45163.773438 180.283844 40537.023438 226.218933 310520.46875 226.252457 2130683.0 272.221222 17143070.0 272.257263 21434248.0 272.282532 417935.4375 272.317047 201844.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016352618 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-5-6-7-8-9-10-11-14(4)17-15(16(18)19)12-13(2)3/h13-15,17H,5-12H2,1-4H3,(H,18,19) INCHIAUX=CZFYTHMWRMZNDN-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352618 SCANS=9591 52.89439 2780.806641 55.055351 5711.168457 56.050388 4058.394287 57.070721 336245.59375 57.073078 6629.875977 62.216259 3303.538086 68.063316 15240.474609 69.07058 16926.105469 71.086227 358010.84375 71.186363 3078.73877 85.101753 474534.6875 85.709442 3742.703125 86.060966 6264.742188 86.073227 8256.720703 86.086029 37121.488281 86.088226 29695.142578 86.09697 6530143.0 86.100906 127881.328125 86.105324 38434.984375 86.10788 50661.085938 86.110931 19802.123047 86.117653 10087.817383 86.482727 5334.929688 86.487053 5007.134277 92.554031 10578.681641 92.625313 3589.200439 95.641144 3595.44458 96.081268 7453.088867 97.065117 9660.776367 99.117157 15101.009766 114.091553 135652.546875 114.128326 4757.817383 115.075394 15315.942383 130.086365 4123.943848 132.056763 5046.70459 132.068008 9573.163086 132.101852 5271040.5 132.118027 28746.216797 132.122665 33294.46875 132.128632 13909.639648 132.140793 7639.64209 132.844055 3790.227783 226.252533 779750.75 233.448792 3187.61792 270.079834 5792.926758 270.106934 5536.981445 272.257935 7416741.0 272.319519 52171.21875 272.336945 18625.96875 272.372437 7244.354004 274.432983 5205.756836 274.456757 4554.10791 END IONS BEGIN IONS TITLE=CCMSLIB00016352619 PEPMASS=280.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-10-13(2)14(3)11-12-18(15,16)17/h13H,4-12H2,1-3H3,(H,15,16,17) INCHIAUX=ZTKQZKBMYPBWAC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352619 SCANS=9592 51.88271 2299.304688 56.38802 2270.171143 57.068138 3456.480469 57.070789 48311.042969 59.04995 2998.017578 70.047234 3699.843018 71.086304 41716.714844 83.061119 3978.638428 83.756233 2788.012207 85.101799 59017.578125 92.55014 3583.65625 95.060852 11189.3125 112.087357 14419.494141 122.027328 7758.072266 123.011162 223077.296875 135.043655 4916.276367 140.014923 9302.498047 140.037491 1440919.0 140.05542 8042.038086 140.060059 11029.445312 141.02153 35878.238281 144.080566 11718.333984 164.037323 4022.408936 171.924927 3185.11377 173.083878 4992.397461 174.091446 7148.011719 175.094727 16470.269531 192.197235 3135.0271 198.221268 3167.567627 251.673401 4396.849609 252.243378 9404.151367 262.181366 4924.397461 280.193695 1747572.125 280.244843 10279.036133 280.274475 132744.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352620 PEPMASS=280.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-10-13(2)14(3)11-12-18(15,16)17/h13H,4-12H2,1-3H3,(H,15,16,17) INCHIAUX=ZTKQZKBMYPBWAC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352620 SCANS=9593 53.86599 3758.523682 57.068081 7183.38623 57.070728 101698.765625 58.063412 4584.719727 58.066002 46541.90625 58.470161 4383.896973 70.047333 6042.587891 71.08255 5486.114258 71.086273 94136.703125 78.158989 3495.182373 83.060989 10529.412109 83.756126 4353.689453 85.101723 117223.265625 92.553261 12440.238281 95.060982 13329.427734 96.99575 12406.866211 108.995972 3857.297363 112.087334 22965.146484 121.057854 3663.644775 121.064796 181274.15625 122.027153 57769.929688 122.06823 310764.625 123.070938 149979.640625 138.022171 5490.717285 138.091141 6123.529785 139.095001 14856.204102 139.238449 4037.782959 139.995422 6757.558594 140.008316 11916.004883 140.014877 40103.082031 140.019394 34870.644531 140.037415 5536270.0 140.055481 28506.455078 140.06012 42328.761719 140.06633 14024.358398 140.085617 5252.875977 140.117371 8922.619141 158.190262 10045.735352 159.193253 21695.652344 160.196854 10460.035156 192.669022 4996.137207 194.56279 4170.024414 198.220764 8126.066406 252.242859 18034.925781 280.130737 24410.986328 280.142029 15843.855469 280.193604 3380596.0 280.25351 484464.375 280.27533 97126.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016352621 PEPMASS=280.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-4-5-6-7-8-9-10-13(2)14(3)11-12-18(15,16)17/h13H,4-12H2,1-3H3,(H,15,16,17) INCHIAUX=ZTKQZKBMYPBWAC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352621 SCANS=9594 55.627312 2024.042358 55.680779 2101.425293 57.07074 31466.189453 58.06572 4953.200195 58.07386 9795.12793 60.23196 2476.674316 70.062202 4849.527832 70.596626 2731.079346 71.086243 23979.144531 72.089287 8114.75293 76.395073 2208.140137 83.060699 7359.459961 85.101784 32516.150391 86.105003 20129.96875 91.054527 2535.4375 92.057907 4885.812988 92.550034 3478.904785 93.070259 14673.087891 94.073502 9546.505859 95.060867 22542.375 95.076988 4537.700684 97.522133 2670.962891 103.054749 4878.637695 104.058258 3705.586426 111.055489 7987.788086 112.087173 20211.283203 121.06488 666854.625 122.027496 3261.72168 122.068222 1108327.875 123.010948 4853.166016 123.055008 6381.780273 123.070877 509913.09375 138.091034 21705.519531 139.094788 45756.976562 140.037399 576648.375 140.081497 31680.386719 140.097382 25855.8125 158.19017 48463.179688 159.193649 85655.859375 160.197083 43461.464844 166.182068 2812.430908 170.190323 12565.273438 177.733795 2867.523438 252.220245 2642.356689 252.243011 181527.421875 263.228455 9443.866211 280.145752 4972.97168 280.153351 1739.049072 280.169586 8663.515625 280.194397 332673.78125 280.254425 2226408.5 294.749847 2931.309082 END IONS BEGIN IONS TITLE=CCMSLIB00016352622 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-12(2)17-15(16(19)20)13(3)21-14(4)18/h12-13,15,17H,5-11H2,1-4H3,(H,19,20)/t12?,13-,15+/m1/s1 INCHIAUX=NOVCVCKGQXVQOF-RLSDIYDTSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352622 SCANS=9595 52.474018 30864.150391 56.047581 53274.339844 56.05032 1040620.1875 56.053082 22074.552734 57.034519 35343.011719 57.07074 629749.9375 58.06303 37369.789062 58.065948 1044429.125 59.062908 36828.34375 59.06929 200385.625 59.071701 32421.212891 70.727921 44994.539062 71.082489 43030.441406 71.086273 699395.0625 74.060692 749321.9375 84.044891 236559.90625 85.028664 47464.5625 85.101738 930672.0 85.106728 78448.453125 85.138107 34252.066406 92.548126 50829.304688 92.55323 94591.945312 98.060371 124371.703125 99.117264 37175.117188 99.123749 34311.207031 102.041267 105953.359375 102.055283 14528835.0 108.620003 36318.484375 116.070709 685331.3125 118.065224 120700.3125 118.073273 53539.074219 119.068802 78649.4375 120.058868 41249.902344 120.06559 3014618.5 126.055153 77476.65625 132.080673 165574.953125 133.083969 125486.023438 144.056976 92461.34375 144.065582 3165658.5 144.080734 10759526.0 145.050232 341369.9375 145.060638 52251.414062 145.084091 10271724.0 158.190033 62951.375 159.193573 56914.257812 162.019699 99179.226562 162.061829 40618.664062 162.075836 3639658.5 170.17894 95962.257812 170.190033 4796827.5 171.193527 5684807.5 171.452728 38562.640625 174.090927 39247.5625 196.205521 204334.375 198.220261 39405.992188 214.215836 91914.273438 224.20134 62880.765625 242.210968 7037247.5 256.226898 537656.125 260.221588 378257.40625 285.24054 79686.96875 302.175354 302880.4375 302.231903 10967308.0 302.266449 5100832.0 302.300598 62611.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016352623 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-12(2)17-15(16(19)20)13(3)21-14(4)18/h12-13,15,17H,5-11H2,1-4H3,(H,19,20)/t12?,13-,15+/m1/s1 INCHIAUX=NOVCVCKGQXVQOF-RLSDIYDTSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352623 SCANS=9596 56.050301 150587.546875 57.07066 134419.71875 58.065948 930318.4375 58.06823 14280.162109 58.069 17534.349609 59.062969 21696.958984 59.069309 161884.671875 71.086189 119483.015625 72.081467 23828.759766 72.089233 12129.311523 72.534401 10670.416016 74.060822 92796.140625 75.565697 12029.136719 84.044937 34219.570312 84.114227 10183.729492 85.101677 177977.84375 86.096947 13466.292969 86.105347 16299.227539 88.296738 10190.322266 91.815598 10789.367188 92.553329 72454.84375 98.060417 19527.214844 102.055267 2182308.25 115.053841 17914.259766 116.057404 15182.148438 116.070587 105374.890625 117.058067 9783.567383 117.069801 43543.40625 118.065536 126130.039062 118.073151 23594.294922 119.068619 49715.554688 120.065598 499298.90625 120.074203 22757.417969 132.080582 201883.390625 133.084122 162890.984375 143.07341 20378.087891 144.05661 44942.757812 144.066116 366211.71875 144.080597 8623524.0 144.09938 53074.066406 144.104034 58413.351562 144.110825 27834.716797 145.049637 42547.390625 145.084061 8415164.0 149.056427 12606.123047 158.190018 56542.5 159.193787 59303.4375 162.019104 37798.027344 162.075851 571210.625 162.089813 20121.828125 170.190033 4160713.5 170.219254 15469.782227 171.193497 4876368.0 185.209534 16061.310547 190.626251 11569.378906 196.205902 37841.269531 242.210861 1030104.0625 242.236465 18661.738281 244.974945 11941.613281 256.227173 79018.640625 260.222351 53583.46875 285.240417 38915.269531 302.17511 88255.65625 302.189423 30596.566406 302.231384 1651063.625 302.26593 4702933.5 302.33902 38636.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016352624 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H31NO4/c1-5-6-7-8-9-10-11-12(2)17-15(16(19)20)13(3)21-14(4)18/h12-13,15,17H,5-11H2,1-4H3,(H,19,20)/t12?,13-,15+/m1/s1 INCHIAUX=NOVCVCKGQXVQOF-RLSDIYDTSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:4664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352624 SCANS=9597 57.070759 4590.817383 58.06588 5889.909668 67.055038 2871.781494 69.070702 2387.231445 70.256119 2290.714355 71.086166 4454.158691 74.060722 2524.428955 80.394897 2345.901123 81.070419 5973.529785 83.085999 6181.152344 85.065323 3526.197021 85.101982 3118.736084 92.549171 2744.508789 92.554207 3570.326172 95.08596 10879.636719 97.065086 5389.250977 97.101639 3381.34375 99.044357 3936.523438 99.080719 3196.897705 102.055328 42615.742188 105.070381 5926.906738 107.085823 6180.07959 108.048012 1833.036865 109.101303 6891.106934 111.080612 3720.394775 111.116966 2362.012451 113.060097 9415.692383 113.095749 2747.265869 115.032112 2772.869141 119.085487 3508.493652 120.065407 11952.483398 121.101227 3273.59082 123.080589 3714.251221 127.075233 2466.235107 127.111633 5735.334473 131.070343 10612.69043 133.101044 5065.581055 135.116486 6528.758789 137.095917 4740.911621 137.131607 2997.689453 139.074097 2551.694092 141.090851 3920.001709 144.065506 7258.161621 144.080704 73458.328125 145.084305 65326.089844 147.116562 6068.665039 149.132446 4808.977539 151.112488 3808.135986 155.105621 4552.606934 155.142151 2861.308594 161.038071 15285.21875 161.132278 3828.738281 162.019379 3479.513916 162.040558 6312.149902 162.075851 9629.162109 165.127197 3087.366455 169.122299 3611.769531 169.159454 2304.488281 170.190094 40225.507812 171.193558 39958.976562 183.137619 6238.357422 189.163193 4379.618652 197.152313 2273.020996 203.179047 12853.120117 207.174408 2661.405762 221.152771 2680.679443 221.189484 11882.459961 225.184677 8893.421875 231.173065 3528.506836 239.199646 16312.668945 240.23143 6630.220215 241.235825 21286.445312 242.210831 18361.701172 243.194748 2754.025391 249.147156 3459.656738 249.184784 39442.410156 267.163147 4457.766602 267.195129 98966.171875 267.224304 2819.362793 285.205688 10330.694336 302.168976 3175.089111 302.196594 8332.97168 302.23172 15879.518555 302.267731 26071.318359 302.304932 32223.382812 307.498962 2540.209229 END IONS BEGIN IONS TITLE=CCMSLIB00016352625 PEPMASS=360.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-14(2)19-15(18(23)24)12-13-25-17(22)11-10-16(20)21/h14-15,19H,3-13H2,1-2H3,(H,20,21)(H,23,24)/t14?,15-/m0/s1 INCHIAUX=DGYCSRRWGWYKFI-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352625 SCANS=9598 56.050308 32035.767578 57.070789 17107.085938 60.454529 2476.736084 68.702927 2079.810791 71.086288 16850.449219 72.968002 2642.694336 74.024193 8646.796875 74.056732 3542.582275 74.060753 79971.210938 80.425499 2613.602539 80.471863 2121.034912 84.044853 6545.100586 85.101547 19891.082031 92.548843 11349.761719 92.555168 6304.855469 98.105598 2431.975586 98.204369 2158.974365 101.02359 12564.09668 102.055313 393069.03125 105.070236 31103.394531 106.073723 12274.889648 120.06562 217006.4375 120.435997 2361.269287 122.096603 9374.813477 125.497787 2342.864258 126.055206 7788.186035 138.054977 4298.51709 155.029678 2289.901611 170.192139 4577.129883 174.076691 11238.045898 184.060257 32491.525391 196.205688 59989.589844 202.070816 28379.410156 202.085449 2185.747559 203.056213 5903.776855 210.127335 21062.015625 211.13089 32860.167969 220.050583 3681.478516 220.081223 206625.78125 242.211197 104927.757812 260.221313 19148.369141 262.252686 24019.953125 342.208038 9332.263672 360.147736 13461.871094 360.241455 689917.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352626 PEPMASS=360.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-14(2)19-15(18(23)24)12-13-25-17(22)11-10-16(20)21/h14-15,19H,3-13H2,1-2H3,(H,20,21)(H,23,24)/t14?,15-/m0/s1 INCHIAUX=DGYCSRRWGWYKFI-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352626 SCANS=9599 55.01939 5938.251465 55.021931 5423.501953 56.050381 153125.125 57.068539 7446.95166 57.070782 83007.78125 60.149632 4954.615234 60.957661 5602.383301 71.086273 75905.84375 74.024384 42090.390625 74.054558 7644.004395 74.06076 412231.03125 74.064163 4657.540527 84.045189 31697.287109 85.028999 11206.630859 85.101784 91304.65625 90.058289 8952.299805 92.551239 9933.487305 101.023697 55346.121094 102.055344 1812366.0 102.06897 8904.900391 103.039146 8497.446289 120.065681 1020319.9375 126.055252 35593.777344 128.111893 7601.495117 138.055008 27527.351562 170.411484 7933.921875 174.075867 40238.410156 174.090881 15737.204102 184.048111 5852.979492 184.060349 160678.28125 184.073151 4617.601562 196.205902 269376.09375 202.070831 136595.78125 203.054443 24416.535156 214.216614 7359.568848 220.08136 872755.9375 242.211136 433760.4375 250.724564 7460.882324 253.040115 8515.338867 260.221222 101446.273438 309.105713 7231.322266 314.231842 8883.164062 315.233795 6557.256348 341.49295 6609.019531 360.237488 3018057.5 360.357971 11735.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016352627 PEPMASS=360.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-14(2)19-15(18(23)24)12-13-25-17(22)11-10-16(20)21/h14-15,19H,3-13H2,1-2H3,(H,20,21)(H,23,24)/t14?,15-/m0/s1 INCHIAUX=DGYCSRRWGWYKFI-LOACHALJSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352627 SCANS=9600 56.05035 46166.964844 57.068001 3058.220947 57.070721 29993.919922 67.056709 2205.083496 70.803543 2124.145508 71.086197 23694.25 73.814117 2263.005127 74.024391 13714.764648 74.060722 117733.789062 74.143753 2521.419189 75.044777 2473.931641 75.256554 2494.22583 83.839737 2275.79126 84.044952 6149.676758 85.10173 37061.515625 87.044907 2895.165771 90.058319 3725.404785 92.550056 4574.234375 95.060631 3788.829346 101.023697 18350.046875 102.055298 579431.125 104.107422 3430.212891 105.070198 10565.569336 119.034264 2781.874268 120.065613 333219.71875 122.096771 13341.918945 126.046997 2576.592285 126.055313 10932.34082 127.123093 6279.094238 138.054871 7141.130859 160.132874 3420.198486 172.132965 31000.455078 173.137421 23095.8125 174.076096 13186.625 184.060226 57819.742188 196.205887 80124.039062 202.070618 45360.152344 202.088425 3422.322998 203.053986 10067.642578 203.152878 2820.214355 209.882919 3350.353271 214.1819 2869.015381 220.064117 3868.536377 220.081238 278636.84375 242.211029 165212.296875 242.236801 2524.983887 260.221069 31467.335938 360.237335 1004329.0 360.359985 8981.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016352628 PEPMASS=262.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1ccccc1 INCHI=InChI=1S/C18H31N/c1-3-4-5-6-7-9-12-17(2)19-16-15-18-13-10-8-11-14-18/h8,10-11,13-14,17,19H,3-7,9,12,15-16H2,1-2H3 INCHIAUX=LSJWIASNIHCJMG-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352628 SCANS=9601 56.618401 29270.359375 57.07074 681779.8125 62.096298 26167.943359 64.785889 32234.693359 65.039818 26940.738281 65.561989 93258.734375 67.699013 28802.957031 67.750183 30090.25 71.086258 593056.375 77.03933 50398.757812 79.054893 40050.980469 85.096573 42776.210938 85.101723 885410.5625 92.551559 120942.523438 103.055023 34447.09375 105.055771 130639.492188 105.07019 19499376.0 119.08548 83484.140625 120.080772 112329.3125 122.096519 6199344.0 133.101074 43900.914062 146.096542 54487.683594 170.190338 37938.535156 193.847321 29788.505859 240.333878 34660.71875 245.226608 56334.902344 262.19455 224422.359375 262.207397 182555.46875 262.252502 35181184.0 262.310516 220774.65625 262.342743 47910.425781 262.375153 39336.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352629 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H32N2O/c1-3-4-5-6-7-8-9-16(2)21-13-12-17-15-22-20-11-10-18(23)14-19(17)20/h10-11,14-16,21-23H,3-9,12-13H2,1-2H3 INCHIAUX=VCVYAPKAIMKPOU-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352629 SCANS=9602 54.385651 36337.753906 57.0709 72271.296875 58.063049 92560.867188 58.06596 1942599.25 62.557011 39549.734375 71.086273 131116.375 72.081146 49770.125 76.051338 64831.03125 85.101837 145683.296875 85.37162 38825.019531 90.927223 39894.226562 105.963188 42626.773438 115.054459 130822.0 117.057426 57315.460938 118.049896 257547.953125 132.080627 387679.75 134.059937 634819.5 136.292709 41675.15625 146.63443 43987.675781 148.075455 1364572.125 158.190536 254689.1875 159.067551 68239.429688 159.091324 49481.183594 159.103745 54103.347656 160.047623 330083.4375 160.05336 155857.03125 160.075455 51974516.0 160.102982 362471.375 170.190048 17205726.0 170.220169 144648.6875 182.311218 46732.511719 184.206207 75475.601562 196.205688 388896.03125 242.210876 108962.335938 300.232025 109145.5 317.257965 13100636.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352630 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Decanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C20H32N2O/c1-3-4-5-6-7-8-9-16(2)21-13-12-17-15-22-20-11-10-18(23)14-19(17)20/h10-11,14-16,21-23H,3-9,12-13H2,1-2H3 INCHIAUX=VCVYAPKAIMKPOU-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352630 SCANS=9603 56.349411 12211.088867 57.068489 17054.263672 57.070648 92603.984375 58.06599 1996007.0 58.068821 23875.318359 66.844063 16121.40918 67.042397 14413.884766 70.992043 14016.716797 71.086273 144225.71875 72.081337 33910.355469 77.039436 22388.998047 79.31337 21251.128906 85.101624 134338.734375 92.547699 28967.849609 92.553848 95535.179688 115.054176 132281.9375 117.057777 85227.265625 128.143265 23633.521484 130.064865 34238.667969 132.044586 20296.878906 132.080765 397399.75 132.090027 35856.59375 133.064713 62919.636719 134.059906 607878.0625 142.064957 46195.527344 143.073242 35301.25 144.080444 46348.496094 148.075623 1229399.125 158.19043 204227.34375 159.067291 37814.574219 159.091751 78651.632812 159.104034 29028.304688 160.018448 20390.197266 160.023422 33900.292969 160.039841 125721.8125 160.047363 345411.4375 160.075546 50657564.0 160.097137 327446.40625 160.102875 315201.875 160.119339 78312.328125 160.125916 30892.115234 161.054123 21518.927734 170.159592 116271.039062 170.166794 47064.882812 170.190109 16116657.0 170.219971 111120.460938 174.091156 31185.599609 177.101532 56954.933594 184.206772 81679.921875 299.250549 85066.921875 300.231781 69136.625 317.181122 78779.5 317.196503 47864.773438 317.25824 10704172.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352631 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-9-12(2)13-10-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H,14,15,16) INCHIAUX=CIITWBUKQRWYNO-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352631 SCANS=9604 53.505749 5145.71875 57.070721 267910.59375 59.965981 5779.481445 60.402191 5108.283691 62.22794 5979.85791 64.022461 6221.000977 66.54335 5567.400879 71.086227 235769.8125 71.090134 11005.947266 80.964699 11164.084961 83.060898 51714.449219 85.101723 336552.5625 92.552223 12226.5625 95.060913 31693.123047 99.116943 12037.983398 105.070137 28030.861328 106.073402 28434.25 108.011597 579765.25 108.995171 7860.595215 109.004639 7859.470215 109.026268 39875.992188 112.08696 48943.265625 125.341408 10628.041016 125.981003 11113.143555 126.002319 50474.324219 126.021957 8122637.5 126.02919 143448.265625 126.036949 36766.238281 126.041328 52605.089844 126.057732 14714.749023 126.09626 5440.106934 126.102661 57101.277344 126.707657 13566.200195 137.059341 13081.275391 140.037674 7846.177734 184.205765 61743.289062 236.882584 7612.227539 248.196136 7826.453125 266.178192 3488131.25 266.206024 114573.8125 266.224335 41639.902344 266.257843 600274.3125 266.288971 10603.967773 273.55658 7010.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016352632 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-9-12(2)13-10-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H,14,15,16) INCHIAUX=CIITWBUKQRWYNO-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352632 SCANS=9605 57.068081 15306.319336 57.07074 262522.21875 66.543266 10650.786133 71.086281 246650.5625 71.090134 15186.371094 72.514381 8004.852051 73.219643 10314.073242 83.061028 22588.449219 85.096581 16014.173828 85.101768 367671.90625 92.551979 14802.820312 95.060883 43323.796875 98.79496 10225.953125 108.011681 594728.0 112.087059 65189.023438 125.981644 11032.03125 125.985123 8660.918945 126.002777 53127.269531 126.022034 8402335.0 126.03698 34872.558594 126.041443 58665.652344 127.6903 10211.042969 128.668884 8547.375 138.102356 29105.429688 144.031906 10189.417969 144.101852 12862.46582 155.026138 11749.546875 155.143173 12336.223633 157.356857 9472.636719 184.206146 13532.345703 248.212265 28047.398438 260.264618 12748.652344 266.118683 29472.814453 266.17807 3658589.0 266.223602 140229.125 266.258423 258174.09375 271.344421 10110.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016352633 PEPMASS=288.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-9-12(2)13-10-11-17(14,15)16/h12-13H,3-11H2,1-2H3,(H,14,15,16) INCHIAUX=CIITWBUKQRWYNO-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352633 SCANS=9606 60.50301 1837.684448 65.476257 2183.265869 79.731506 2008.802368 83.726807 2054.978271 85.101517 2551.891846 98.759018 2462.89209 102.091614 4165.057617 112.076187 2329.08374 118.953217 2008.586304 120.044617 4172.394531 130.050049 11927.19043 130.086288 12859.53418 130.97757 3245.868164 131.054001 5030.987305 131.557251 2916.800537 148.003723 119737.03125 148.028839 1661.489502 148.039169 51478.511719 148.096634 21080.650391 160.075653 4177.962402 174.091354 34300.832031 175.086105 3469.522217 191.117218 4914.729004 203.117599 2207.609131 238.335266 2452.9729 288.160431 326541.28125 288.194305 40455.597656 288.22702 5509.824707 288.253387 6916.049316 END IONS BEGIN IONS TITLE=CCMSLIB00016352634 PEPMASS=301.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H32N2/c1-3-4-5-6-7-8-11-17(2)21-15-14-18-16-22-20-13-10-9-12-19(18)20/h9-10,12-13,16-17,21-22H,3-8,11,14-15H2,1-2H3 INCHIAUX=HCWKZYPTXVQQEW-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352634 SCANS=9607 57.07077 12109.673828 58.063049 9580.555664 58.06596 263590.84375 60.7365 3689.873779 61.713631 4301.940918 63.069431 4421.085938 66.745262 4050.212402 71.08625 13757.823242 72.08094 4494.408203 85.101646 18836.6875 91.054207 5543.623047 92.548241 8872.874023 92.553993 14234.128906 117.057663 6631.938477 117.069839 12592.234375 118.065224 52123.121094 123.547394 5249.166992 128.143524 6845.856445 132.080643 89000.3125 143.073303 7898.334473 144.057022 34763.871094 144.061768 22176.3125 144.080643 4395147.5 144.099472 26723.789062 144.104187 33375.59375 144.110779 10216.381836 145.065033 5159.994629 158.189911 24177.763672 170.190063 2312955.25 184.206131 7338.782227 258.567596 5545.545898 284.236115 12916.125977 301.263245 1372487.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352635 PEPMASS=301.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H32N2/c1-3-4-5-6-7-8-11-17(2)21-15-14-18-16-22-20-13-10-9-12-19(18)20/h9-10,12-13,16-17,21-22H,3-8,11,14-15H2,1-2H3 INCHIAUX=HCWKZYPTXVQQEW-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352635 SCANS=9608 50.773991 2225.946777 52.84264 2173.560791 57.05846 2351.650635 57.070869 7640.749023 57.17865 2312.141602 58.06308 5024.309082 58.065979 173680.078125 58.06889 2527.480713 71.086357 8885.851562 72.081322 4108.775391 75.314232 2742.335205 85.101562 11503.456055 87.000259 2714.999023 92.553574 6863.961914 96.550468 2338.05835 105.162872 2603.261475 115.053848 3373.934814 117.070213 8000.479492 118.065407 29297.482422 132.080658 57375.882812 142.372345 2857.407715 143.073334 5545.619141 143.249191 3564.994385 144.050217 6444.603027 144.057068 21918.279297 144.06189 11586.564453 144.080673 2842748.0 144.10408 19449.566406 144.110901 6923.753418 158.18956 22723.845703 161.03743 7277.075684 170.159851 12807.828125 170.166977 6137.948242 170.190109 1630297.75 170.220276 10289.28125 184.20575 9265.042969 204.081177 3132.598877 284.235992 5033.963379 301.092987 3590.04834 301.191956 14883.210938 301.263336 1065111.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352636 PEPMASS=301.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Decanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H32N2/c1-3-4-5-6-7-8-11-17(2)21-15-14-18-16-22-20-13-10-9-12-19(18)20/h9-10,12-13,16-17,21-22H,3-8,11,14-15H2,1-2H3 INCHIAUX=HCWKZYPTXVQQEW-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:4663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352636 SCANS=9609 57.07074 7822.54541 58.066002 80911.742188 62.249222 1915.708008 64.954376 1988.498047 65.359047 2354.350098 71.086182 8808.373047 85.101662 10875.643555 88.022011 6716.914062 90.037666 3179.348389 91.05468 2548.62085 92.549278 5040.769531 92.55481 5394.587402 93.070709 2338.168457 95.085716 7729.529785 99.08078 2515.351074 107.08577 3817.763184 109.101433 5999.633789 109.412529 2204.466064 111.044434 4750.05127 115.032661 115310.492188 115.625977 2506.696045 116.780693 2630.977051 118.031273 3150.175537 118.065178 14027.21582 121.100967 3371.70752 127.310204 2856.908203 132.080704 25068.935547 134.027237 2931.525879 135.115875 3132.174316 140.142441 3039.021729 143.073502 4302.093262 144.057083 10926.313477 144.062683 4312.991699 144.080673 1295161.625 158.190079 5892.900879 160.076157 3130.300781 161.024063 6381.807617 161.03775 228224.03125 161.051422 5981.598145 163.147797 3061.811035 170.190125 662416.75 174.091003 3555.798584 185.132126 2786.21582 187.147949 2931.128174 210.944458 2339.497803 211.844604 2662.256348 218.078461 3037.389648 240.231842 131773.78125 247.172546 3162.454834 255.287323 5410.621094 265.216766 4406.30127 266.185364 2847.963623 266.220184 3910.329834 270.81015 2941.658203 279.519501 2419.958252 284.235901 2563.085449 301.103394 12910.467773 301.145203 17844.6875 301.194031 236326.3125 301.221832 4025.949219 301.234344 5078.358887 301.263 469801.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352637 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-16(2)19-15-14-17-10-12-18(20)13-11-17/h10-13,16,19-20H,3-9,14-15H2,1-2H3 INCHIAUX=VBKWZBZDMPXRIY-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352637 SCANS=9610 57.068039 117772.804688 57.070709 1091140.5 57.143211 98827.554688 69.227463 85316.398438 69.560654 191929.09375 71.086197 1119648.0 77.039398 185462.390625 85.101738 1503715.75 87.01796 84612.890625 90.037613 333527.03125 91.040909 131592.859375 91.054558 413238.3125 92.033409 1458619.125 92.552094 104099.328125 93.070297 1071142.625 102.252777 89703.335938 103.054626 498838.40625 120.028084 515582.875 120.035652 97976.507812 120.964218 86371.515625 121.036209 146630.96875 121.046623 606177.1875 121.050888 436722.15625 121.064857 92206304.0 121.082916 607325.6875 135.080612 94226.375 136.042236 113387.109375 136.075546 234652.03125 137.046356 110143.03125 138.038055 1233502.875 138.047394 165690.671875 138.08226 68175.601562 138.091217 3914859.75 149.095337 152431.46875 158.176788 183214.71875 158.190109 7190304.0 158.203796 156027.53125 178.940552 105500.078125 194.088074 99434.507812 226.575958 84908.9375 250.450531 87461.773438 260.237885 110886.164062 261.220276 254518.03125 278.196899 2416927.5 278.247284 85963672.0 288.543671 91202.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016352638 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-16(2)19-15-14-17-10-12-18(20)13-11-17/h10-13,16,19-20H,3-9,14-15H2,1-2H3 INCHIAUX=VBKWZBZDMPXRIY-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch2_P2_E3.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352638 SCANS=9611 51.292648 4558.230469 55.28627 5825.762695 57.070671 23369.390625 57.783932 5119.875 71.086143 27908.947266 85.101723 46774.179688 91.054626 14024.660156 92.547379 9493.924805 92.552963 22785.414062 93.070587 31460.523438 98.366943 6477.111816 103.05468 20418.056641 121.064903 2449823.25 121.082779 18060.072266 138.091248 115473.53125 153.506027 6893.050293 158.190216 200483.640625 164.586319 6439.94043 261.218567 8130.658203 264.270721 5778.783691 278.247437 2580612.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352639 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-16(19(22)23)13-12-14-17(18)21/h12-14,20-21H,2-11,15H2,1H3,(H,22,23) INCHIAUX=QJXHVQZSBOIFEG-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch4_P4_C9.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352639 SCANS=9612 55.03249 10807.066406 57.07069 23451.025391 69.070534 13614.036133 80.557831 23164.761719 81.181007 7907.801758 82.13221 8967.802734 85.101509 30134.84375 92.547997 14974.107422 92.55336 25468.810547 93.372223 8527.305664 110.060204 80024.21875 122.060059 107913.335938 124.087242 13131.961914 126.449364 10971.722656 134.059845 145854.40625 136.028427 20434.001953 136.039139 829683.75 136.075531 62368.808594 138.054596 14069.273438 146.059891 60449.453125 148.03952 28991.867188 148.075653 29606.892578 150.05481 99163.140625 150.092361 11375.860352 154.049698 130747.960938 159.067688 11734.951172 160.075439 45015.933594 162.054413 17894.9375 164.070007 12891.304688 166.049561 138316.359375 174.75061 9640.414062 185.095032 12390.227539 190.122925 23379.404297 192.138062 119689.828125 194.153656 178607.25 202.12233 1658844.625 203.106689 25157.039062 204.137238 49950.042969 206.153214 12524.810547 216.137299 25014.697266 218.116898 42424.027344 218.153397 23229.955078 220.132828 3058592.0 234.148376 46105.449219 236.129318 11819.577148 237.134857 55279.910156 238.143311 838422.0 276.233276 11376.789062 278.248901 20431.609375 286.216095 109888.203125 290.247559 12056.59668 304.226471 1910961.875 304.252686 42704.511719 322.090271 16993.269531 322.157654 87219.578125 322.174103 51493.871094 322.23703 12932637.0 322.300018 93898.851562 322.314819 82219.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016352640 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-16-19-17-12-14-18(20)15-13-17/h12-15,19-20H,2-11,16H2,1H3 INCHIAUX=UFCRKZJPBDDMSF-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch4_P4_C9.mzML:scan:218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352640 SCANS=9613 55.300419 2156.553711 57.070759 9387.982422 69.081703 2335.515869 69.560341 10662.117188 80.161957 2114.610352 85.101486 14219.917969 92.552917 11024.791992 100.112419 3170.559814 107.049347 4033.041504 109.052628 4076.256348 110.060303 389468.0 111.044022 4437.42627 122.052849 4552.892578 122.060089 235620.984375 136.07576 6309.123047 150.091003 3827.879639 165.114609 3885.956787 176.118759 3205.341553 192.137878 30115.546875 193.14595 322944.1875 194.117798 5341.373047 194.153748 1046227.625 207.16156 4353.188477 220.935715 2956.352539 246.183853 6343.89209 278.127594 4163.958496 278.168091 8242.237305 278.182251 29070.824219 278.19693 16029.394531 278.247406 3975431.75 278.296967 20627.802734 278.310883 22663.570312 278.345367 4155.215332 281.283569 3062.259521 END IONS BEGIN IONS TITLE=CCMSLIB00016352641 PEPMASS=278.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C18H31NO/c1-2-3-4-5-6-7-8-9-10-11-16-19-17-12-14-18(20)15-13-17/h12-15,19-20H,2-11,16H2,1H3 INCHIAUX=UFCRKZJPBDDMSF-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch4_P4_C9.mzML:scan:4976 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352641 SCANS=9614 57.703289 1813.425659 58.00552 1578.116089 69.070534 4216.521973 110.060081 8989.753906 121.697189 1958.149658 122.059853 6909.143555 123.117012 4935.552246 124.075523 6131.561523 136.038879 4720.34375 146.096329 3585.898438 147.099854 3281.95166 150.055496 2726.020996 154.049652 2362.540039 183.29776 2251.717285 183.650223 1846.148315 192.100037 1906.513794 193.145508 7027.295898 194.153824 25425.099609 246.184921 7393.307617 278.174744 4203.956543 278.213318 4894.325684 278.247284 147281.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016352642 PEPMASS=534.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C28H43N3O5S/c1-4-5-6-7-8-9-10-11-12-13-18-29-21(19-14-16-20(32)17-15-19)24(33)30-22-25(34)31-23(27(35)36)28(2,3)37-26(22)31/h14-17,21-23,26,29,32H,4-13,18H2,1-3H3,(H,30,33)(H,35,36)/t21?,22-,23+,26-/m1/s1 INCHIAUX=QYWRWXNCVMJJLX-MCDNJBFBSA-N PUBMED=Dodecanal_Amine_batch4_P4_C9.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352642 SCANS=9615 50.68729 3245.906982 51.402569 3400.544434 51.806099 3519.642822 53.292938 3407.162842 55.055111 24486.791016 57.07069 53286.527344 59.366459 26186.458984 59.38335 39921.09375 63.257568 3481.159424 66.423126 3935.002686 66.904221 3040.658203 67.125702 3347.439209 69.038803 3534.860596 69.070587 22706.738281 70.065819 46509.621094 71.049843 5614.93457 71.086273 58435.367188 78.541618 3510.478271 81.070412 5976.672363 82.861076 3580.133057 83.086098 173844.609375 85.101677 53167.382812 86.006279 12641.932617 87.044434 9637.652344 89.060051 22249.943359 91.055161 5238.505859 91.234337 3752.041748 92.551208 15014.811523 94.066162 5763.768555 96.04464 16728.853516 97.101402 6806.477539 99.044701 6011.837891 101.059967 9314.213867 103.039284 16444.759766 106.065407 10355.166992 107.049332 10935.863281 109.101257 6332.709961 110.060204 5440.45752 110.845512 4513.085938 111.11721 6678.268555 114.001022 1504214.25 114.037392 19051.363281 114.05497 12417.049805 115.111931 118724.921875 116.070427 8425.099609 116.107033 7049.634766 118.086143 5496.955566 121.100807 6030.22168 122.060173 45082.546875 122.071083 9818.785156 124.086693 29326.160156 127.086639 7810.324707 127.881943 4737.920898 128.052551 5790.553223 128.07077 12923.371094 129.378677 3956.101318 131.048492 4698.881836 133.085983 25604.431641 134.036926 7793.558105 134.059998 92443.890625 136.075684 28670.023438 137.005264 61902.730469 137.07074 28636.789062 139.021301 18641.035156 139.086716 12392.892578 141.12767 4205.992188 142.032623 4882.03418 142.049332 9705.601562 142.086548 8821.588867 143.117706 22152.3125 146.059845 67944.9375 147.066681 6404.800781 148.064835 4330.616211 148.075104 21143.671875 150.091171 20361.505859 157.581696 4725.806641 159.093277 5894.467773 159.112625 302701.9375 160.042435 114024.335938 160.075287 26590.697266 162.054764 48495.117188 162.091049 98190.046875 163.020859 24649.208984 165.036758 7298.13623 165.065643 142503.328125 167.081604 19899.488281 174.055237 23855.488281 174.091049 7357.85791 176.107269 6728.429199 177.111542 12640.719727 178.031754 34543.027344 180.034897 3053.847412 180.047531 182170.921875 181.043167 4861.494141 183.076767 12243.922852 184.206299 30683.074219 185.091843 12388.810547 185.58699 4527.361816 186.186966 24319.236328 186.221451 3416673.25 187.053497 6642.567871 188.10672 5975.534668 190.04921 30757.439453 191.016083 10386.231445 192.047638 8053.025879 193.060364 76169.632812 194.026794 11174.183594 202.215164 5977.537109 204.137894 22139.833984 206.027008 29172.328125 208.0271 6409.815918 208.042389 448229.65625 209.037506 11380.875 211.053436 14842.84668 211.070923 217290.09375 215.048401 16398.419922 216.101547 33141.472656 218.156174 5369.411621 221.036972 5939.325195 222.045395 17505.644531 227.048096 19227.652344 227.248428 7421.664062 228.137802 5543.795898 230.154037 24202.654297 232.169601 39490.089844 234.021591 101112.820312 242.081345 4448.295898 243.115494 4525.937012 244.169815 33380.257812 246.183975 10057.823242 249.105698 4989.005371 252.033676 8260.638672 255.043045 23060.916016 256.17038 10245.90918 258.162109 3702.10791 258.184662 201215.125 260.201691 9069.699219 262.179718 6421.230957 264.196381 5286.345703 266.175262 25605.066406 269.142273 69423.984375 272.236633 55851.019531 274.180908 9150.53418 274.252472 37372.554688 275.08432 44321.117188 276.195343 156091.0625 277.101196 22682.523438 284.200928 6080.461426 288.195953 29919.248047 290.216522 9809.760742 290.247192 435461.65625 302.245636 4582.95459 303.078156 22467.8125 305.094696 43325.859375 321.089935 79022.828125 328.26355 13195.305664 330.278717 12533.834961 340.263763 32107.972656 342.278503 94374.53125 349.084442 134196.28125 349.12738 5452.664062 356.292236 22213.066406 372.290192 51248.613281 374.303589 8525.032227 388.320984 15508.674805 399.607513 4907.649414 404.314362 27092.511719 438.373413 13509.90918 470.398193 39927.519531 502.42511 82441.976562 516.286743 15437.356445 534.299438 457214.40625 534.450562 750992.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352643 PEPMASS=534.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C28H43N3O5S/c1-4-5-6-7-8-9-10-11-12-13-18-29-21(19-14-16-20(32)17-15-19)24(33)30-22-25(34)31-23(27(35)36)28(2,3)37-26(22)31/h14-17,21-23,26,29,32H,4-13,18H2,1-3H3,(H,30,33)(H,35,36)/t21?,22-,23+,26-/m1/s1 INCHIAUX=QYWRWXNCVMJJLX-MCDNJBFBSA-N PUBMED=Dodecanal_Amine_batch4_P4_C9.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352643 SCANS=9616 55.05497 9584.375 57.068451 3757.670898 57.07077 32098.888672 59.36377 4208.661133 59.366409 13179.172852 59.38335 11865.716797 69.070488 9259.023438 70.065804 37765.949219 71.08622 34570.582031 71.846008 2986.827148 83.086082 55006.003906 85.101707 31974.330078 86.006416 9164.055664 87.044746 6581.076172 89.060097 10546.720703 90.124191 3575.254395 92.551079 18110.443359 96.044563 6698.19873 98.060402 3441.508789 103.039291 19108.824219 106.065369 10545.836914 107.049217 3967.004639 110.060432 5633.377441 114.001038 882764.3125 114.037086 14074.62793 114.054993 7849.060547 115.111794 32312.351562 116.070312 8891.941406 120.080841 8735.827148 122.05999 21348.707031 126.672752 3671.347656 128.070526 5647.654785 131.070312 3850.514648 133.085617 13163.128906 134.059998 41913.097656 136.075821 11345.927734 137.005539 41955.675781 137.060623 4473.692383 137.070679 24975.619141 139.020996 10291.405273 142.050461 3898.465332 146.059875 18487.964844 148.07576 9006.990234 150.091644 5511.153809 153.036957 5218.751465 160.042419 84086.078125 160.075455 8652.06543 162.054947 23576.869141 162.091141 25173.617188 163.020905 11360.472656 165.035645 4239.412109 165.06575 87265.5625 167.081512 14042.300781 174.055435 11408.890625 177.112244 9832.770508 178.032471 19875.253906 180.047501 99219.882812 183.07666 6147.336426 184.206223 16536.398438 185.091461 7242.157227 186.187393 12146.351562 186.221481 1762003.25 187.05307 3964.997803 188.107056 7828.772461 190.034103 5061.678223 190.049103 21003.113281 191.016754 5343.917969 192.046783 3635.251953 193.060577 47485.019531 204.138153 5502.81543 206.026855 23333.980469 208.026245 2549.341797 208.042404 216397.6875 209.03714 4999.149414 211.053345 7710.380859 211.070938 109953.382812 215.047409 8616.825195 216.10231 16216.599609 218.19162 4155.356445 222.045349 6930.265625 227.048386 6223.152344 230.153519 10143.149414 232.169647 10993.797852 234.021332 55766.183594 244.169601 9306.413086 252.034225 4492.874023 255.043167 13639.337891 258.184418 67596.367188 260.19989 3793.704102 272.236572 23014.794922 274.252441 10897.732422 275.08371 17768.380859 276.195404 51901.953125 277.099884 15923.325195 288.193878 7228.734863 290.218445 4489.661621 290.247192 239374.609375 290.349548 3840.450439 303.079834 9576.84375 305.094971 27785.667969 321.089722 46807.769531 328.263428 3754.37915 330.280212 5762.545898 340.263 10768.077148 342.277893 34073.027344 349.0849 72211.421875 350.115234 3797.052246 356.295532 4453.709473 372.291382 14827.301758 374.302917 3947.330078 388.319244 6277.072266 404.314087 6483.067871 438.371216 5012.869629 470.398468 11634.767578 487.122986 3722.845703 502.423981 28978.652344 516.28833 7017.624023 534.214722 5603.155762 534.299194 266342.625 534.450562 229490.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016352644 PEPMASS=518.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Dodecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C28H43N3O4S/c1-4-5-6-7-8-9-10-11-12-16-19-29-21(20-17-14-13-15-18-20)24(32)30-22-25(33)31-23(27(34)35)28(2,3)36-26(22)31/h13-15,17-18,21-23,26,29H,4-12,16,19H2,1-3H3,(H,30,32)(H,34,35)/t21-,22-,23+,26-/m1/s1 INCHIAUX=BRZHWVFKHMAHMO-KWNHSTDBSA-N PUBMED=Dodecanal_Amine_batch4_P4_C9.mzML:scan:375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352644 SCANS=9617 50.356098 2964.250732 55.054909 6731.067383 57.070461 3237.691406 57.58596 6586.947266 57.58902 35765.914062 57.605961 13017.298828 68.562263 4230.249512 70.065651 5319.632812 71.085999 5066.608887 83.086098 48344.875 91.054413 10502.196289 91.747009 3209.520508 92.548714 9460.044922 92.55471 7215.835449 93.070038 3734.406494 95.085762 8781.695312 102.258949 3941.813721 106.058769 4837.526855 106.065376 58367.792969 109.10096 5811.037598 111.091499 4506.810547 114.000908 32817.441406 114.036987 3777.553711 114.055458 3379.029053 115.111931 39950.808594 118.06514 22953.433594 119.085411 5590.96875 120.080887 17870.789062 122.059692 19071.939453 122.070847 6682.025879 124.086746 21855.962891 135.116562 4346.138672 136.075439 21777.835938 137.059433 9745.039062 137.069977 6615.142578 143.117722 22414.818359 146.059708 13873.31543 148.075699 4412.863281 150.091309 15372.925781 159.112656 44155.675781 160.042404 27911.216797 160.075668 11486.574219 160.115921 14297.805664 161.082367 4158.59668 162.090805 9664.552734 164.052338 33591.800781 165.06543 12490.267578 174.054733 83625.03125 178.087433 4326.193848 184.205048 4200.347656 186.22139 177214.875 192.04744 58138.800781 193.061386 5259.029785 204.137924 10328.105469 206.079193 3648.304199 211.070984 12561.280273 218.153198 4947.526855 223.107376 4147.447266 242.153702 7984.44043 244.169266 6536.452148 246.184494 12391.032227 248.200378 27676.345703 250.142166 3573.449219 255.446228 3832.537598 258.185425 4096.310059 259.090637 6334.495117 260.200714 23438.667969 265.204132 7108.991699 269.141968 48388.257812 270.143677 3552.763672 270.186035 3525.245605 271.139709 5308.36377 272.140167 7660.526367 272.200348 82088.578125 273.203888 7493.607422 274.190094 11753.825195 274.203857 10483.998047 274.252258 1961633.0 274.314056 14080.371094 275.221375 4148.23584 276.195007 4746.569824 305.097321 4147.964355 333.09021 7304.159668 340.264374 7518.128418 344.294495 6300.899414 356.257416 6690.705078 356.294312 20610.033203 358.27179 6383.808594 358.310883 10906.749023 372.328918 5701.02832 382.140991 7982.57959 386.304291 4599.178223 388.283386 18775.123047 388.319 28111.429688 389.324066 8040.466797 405.324524 7754.983887 454.408661 16907.894531 468.387817 3823.226074 486.393951 16581.628906 486.429138 15577.523438 500.404083 11006.859375 518.142883 4888.756836 518.303894 630013.0 518.459229 252959.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352645 PEPMASS=292.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Dodecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C19H33NO/c1-3-4-5-6-7-8-9-10-11-12-17-20-18-13-15-19(21-2)16-14-18/h13-16,20H,3-12,17H2,1-2H3 INCHIAUX=AXAMHIUOWQEHEL-UHFFFAOYSA-N PUBMED=Dodecanal_Amine_batch4_P4_C9.mzML:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352645 SCANS=9618 51.621651 2041.998047 51.789619 2953.913574 61.30378 2122.693115 73.064552 5459.413574 79.505501 2687.48999 92.553131 3982.94751 106.065437 7633.884277 109.05249 7103.427246 110.060204 5529.425781 122.060059 10833.233398 123.067841 31236.003906 124.075623 56630.769531 136.075531 628431.6875 147.079544 2719.618408 150.091675 4475.172363 162.090851 8552.349609 177.151001 18832.076172 180.139221 6330.333008 190.159286 3864.929932 192.137573 14849.74707 193.145782 52394.722656 193.161942 3684.346191 206.153732 28679.859375 207.110077 4623.408691 207.12117 10491.212891 207.161499 1729806.875 207.193512 8028.417969 207.202301 12093.65918 208.169296 394241.3125 220.168289 4277.958496 221.172882 9288.480469 235.591324 3018.94458 236.200241 2851.102783 260.197968 2938.12207 265.582886 2817.692627 279.71347 3008.549316 292.194183 19702.830078 292.207855 7677.708496 292.262817 2715007.0 292.317139 17223.193359 292.330536 19255.625 292.350159 5849.933594 292.369659 4048.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016352646 PEPMASS=182.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCP(=O)(O)O INCHI=InChI=1S/C5H12NO4P/c1-5(4-7)6-2-3-11(8,9)10/h4-6H,2-3H2,1H3,(H2,8,9,10) INCHIAUX=IDKRHBXTVCDNKT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352646 SCANS=9619 51.153172 1453.183716 54.564831 1865.274902 57.945629 1724.510864 58.066021 6170.045898 68.050056 2849.324219 70.06572 4074.426025 72.081398 26695.521484 73.052849 2857.927246 74.06089 2854.188232 83.060898 3967.424561 84.0811 3968.166504 86.060539 27626.613281 86.486267 1766.019897 88.076218 45450.167969 92.550613 4068.385254 95.060768 172925.0 97.005219 14253.137695 98.000664 2065.480225 100.076027 495823.21875 105.070107 11435.360352 106.073463 9425.578125 107.076813 10993.479492 108.020973 8132.946777 109.005211 17667.582031 109.076187 1899.711426 112.96711 3559.728027 119.0495 3464.023193 120.613029 4943.351074 121.075851 9404.1875 122.827797 1888.597168 123.043983 3891.552734 126.031563 2014.208496 128.025742 2816.484131 130.976837 3998.350586 136.015488 3225.433838 136.075867 9929.385742 137.059509 43817.234375 138.10257 4865.462891 139.085953 5493.007812 139.987946 3153.883789 140.037857 3964.367676 141.040939 4077.614014 146.036545 11955.152344 147.020233 24889.904297 151.086029 12679.753906 152.117874 5200.436035 158.972015 3636.547119 161.621262 2195.630615 161.639023 7726.360352 164.046799 124520.5625 164.060974 3416.600342 164.105835 3764.825439 164.118149 36729.128906 164.133163 5108.608398 165.030853 7624.743652 165.054352 4319.755371 179.45018 2253.300781 179.507614 2222.265625 180.130035 5694.992188 182.05751 275022.8125 182.083038 4898.717285 182.128677 927060.125 182.143127 46355.753906 182.162796 10219.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016352647 PEPMASS=182.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCP(=O)(O)O INCHI=InChI=1S/C5H12NO4P/c1-5(7)4-6-2-3-11(8,9)10/h6H,2-4H2,1H3,(H2,8,9,10) INCHIAUX=AKIONTHMWSLVAH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352647 SCANS=9620 51.153172 1453.183716 54.564831 1865.274902 57.945629 1724.510864 58.066021 6170.045898 68.050056 2849.324219 70.06572 4074.426025 72.081398 26695.521484 73.052849 2857.927246 74.06089 2854.188232 83.060898 3967.424561 84.0811 3968.166504 86.060539 27626.613281 86.486267 1766.019897 88.076218 45450.167969 92.550613 4068.385254 95.060768 172925.0 97.005219 14253.137695 98.000664 2065.480225 100.076027 495823.21875 105.070107 11435.360352 106.073463 9425.578125 107.076813 10993.479492 108.020973 8132.946777 109.005211 17667.582031 109.076187 1899.711426 112.96711 3559.728027 119.0495 3464.023193 120.613029 4943.351074 121.075851 9404.1875 122.827797 1888.597168 123.043983 3891.552734 126.031563 2014.208496 128.025742 2816.484131 130.976837 3998.350586 136.015488 3225.433838 136.075867 9929.385742 137.059509 43817.234375 138.10257 4865.462891 139.085953 5493.007812 139.987946 3153.883789 140.037857 3964.367676 141.040939 4077.614014 146.036545 11955.152344 147.020233 24889.904297 151.086029 12679.753906 152.117874 5200.436035 158.972015 3636.547119 161.621262 2195.630615 161.639023 7726.360352 164.046799 124520.5625 164.060974 3416.600342 164.105835 3764.825439 164.118149 36729.128906 164.133163 5108.608398 165.030853 7624.743652 165.054352 4319.755371 179.45018 2253.300781 179.507614 2222.265625 180.130035 5694.992188 182.05751 275022.8125 182.083038 4898.717285 182.128677 927060.125 182.143127 46355.753906 182.162796 10219.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016352648 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C12H14N2O6/c1-7(15)6-13-9(12(17)18)4-8-2-3-11(16)10(5-8)14(19)20/h2-3,5,9,13,16H,4,6H2,1H3,(H,17,18)/t9-/m0/s1 INCHIAUX=IMXVURKYGDLVTG-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352648 SCANS=9621 55.966599 8435.615234 59.270531 16737.964844 59.27309 9116.691406 71.641617 7322.585449 72.044708 9980.132812 73.052887 61331.074219 74.060707 89325.007812 83.060379 13615.892578 84.045013 74896.867188 88.075668 9332.837891 92.550507 11056.410156 93.124527 8721.494141 95.060799 85329.726562 96.058212 12043.9375 96.063843 78044.09375 104.049507 17234.140625 105.070229 308345.03125 106.073509 101304.984375 107.076523 29162.03125 114.054039 8127.533691 114.102997 9450.670898 117.044937 16565.693359 117.057167 18708.380859 118.041443 13224.549805 118.064911 33467.964844 119.036797 9934.267578 120.044098 24092.904297 120.056648 12451.821289 128.106766 23438.443359 130.064774 37597.636719 131.060089 53458.667969 132.044525 88510.640625 132.053696 14432.427734 133.051834 19831.369141 133.0755 10486.183594 135.054749 11769.488281 136.038544 28603.914062 142.052124 31135.107422 144.042877 9792.755859 145.039505 56051.460938 145.076294 43203.816406 145.100571 37816.675781 146.023422 9760.553711 146.048508 16834.279297 146.05957 125388.148438 146.083496 26669.537109 146.341156 8360.481445 147.055573 40061.5 147.066727 13170.511719 148.038818 28102.78125 148.062515 11792.364258 148.074615 16935.716797 149.047104 9119.945312 149.070068 12179.051758 152.034088 103354.859375 152.117676 29919.279297 155.059738 31220.349609 156.067398 42737.230469 156.079391 11984.24707 157.076538 41398.953125 158.046524 27984.761719 158.060059 11976.283203 159.055115 475056.0 159.067123 12133.998047 160.039108 27523.587891 160.063065 165628.484375 160.075836 18325.648438 161.034088 17503.720703 161.046371 8647.863281 162.042496 53145.183594 162.054138 14025.202148 162.127472 1043596.125 162.138977 14423.844727 163.049683 23000.330078 164.034012 119041.179688 164.06987 14836.597656 165.030075 11047.250977 166.049713 368089.40625 166.070801 10774.456055 168.028992 369509.875 171.054245 11969.615234 172.062546 35972.886719 172.075806 45062.773438 173.070206 123189.320312 173.083191 421625.6875 174.054779 14230.574219 174.078781 133620.3125 174.091919 12728.12207 175.086609 25143.136719 176.058044 72393.109375 176.071426 14405.272461 177.06543 67235.960938 178.050903 10037.421875 180.028961 11467.931641 180.052704 421594.5 181.060516 168447.546875 182.045563 14726.485352 184.062729 74972.78125 185.070709 340251.09375 187.049942 1131131.625 187.123047 75233.179688 188.07019 32614.339844 188.12619 382085.90625 188.35022 9755.65332 189.077988 27609.578125 189.1297 358376.25 190.048737 14490.551758 191.080948 27522.310547 197.127716 18203.21875 201.065643 261879.234375 202.07338 303541.28125 209.091873 805302.3125 209.107346 12637.345703 210.039383 118196.445312 210.220749 28344.916016 219.076172 2669046.5 220.06012 12848.035156 220.082672 11752.383789 221.176193 18291.074219 237.036713 73239.320312 237.048187 54787.089844 237.086624 10296407.0 237.136292 64062.527344 251.149429 12597.982422 255.09758 19604.675781 265.080902 14861.697266 265.147522 15672.28418 283.092377 1783094.625 283.182281 3737395.0 283.214905 145516.609375 283.265564 13698.926758 END IONS BEGIN IONS TITLE=CCMSLIB00016352649 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C12H14N2O6/c1-7(6-15)13-9(12(17)18)4-8-2-3-11(16)10(5-8)14(19)20/h2-3,5-7,9,13,16H,4H2,1H3,(H,17,18)/t7?,9-/m0/s1 INCHIAUX=LQAQTNLFMAVACF-NETXQHHPSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352649 SCANS=9622 55.966599 8435.615234 59.270531 16737.964844 59.27309 9116.691406 71.641617 7322.585449 72.044708 9980.132812 73.052887 61331.074219 74.060707 89325.007812 83.060379 13615.892578 84.045013 74896.867188 88.075668 9332.837891 92.550507 11056.410156 93.124527 8721.494141 95.060799 85329.726562 96.058212 12043.9375 96.063843 78044.09375 104.049507 17234.140625 105.070229 308345.03125 106.073509 101304.984375 107.076523 29162.03125 114.054039 8127.533691 114.102997 9450.670898 117.044937 16565.693359 117.057167 18708.380859 118.041443 13224.549805 118.064911 33467.964844 119.036797 9934.267578 120.044098 24092.904297 120.056648 12451.821289 128.106766 23438.443359 130.064774 37597.636719 131.060089 53458.667969 132.044525 88510.640625 132.053696 14432.427734 133.051834 19831.369141 133.0755 10486.183594 135.054749 11769.488281 136.038544 28603.914062 142.052124 31135.107422 144.042877 9792.755859 145.039505 56051.460938 145.076294 43203.816406 145.100571 37816.675781 146.023422 9760.553711 146.048508 16834.279297 146.05957 125388.148438 146.083496 26669.537109 146.341156 8360.481445 147.055573 40061.5 147.066727 13170.511719 148.038818 28102.78125 148.062515 11792.364258 148.074615 16935.716797 149.047104 9119.945312 149.070068 12179.051758 152.034088 103354.859375 152.117676 29919.279297 155.059738 31220.349609 156.067398 42737.230469 156.079391 11984.24707 157.076538 41398.953125 158.046524 27984.761719 158.060059 11976.283203 159.055115 475056.0 159.067123 12133.998047 160.039108 27523.587891 160.063065 165628.484375 160.075836 18325.648438 161.034088 17503.720703 161.046371 8647.863281 162.042496 53145.183594 162.054138 14025.202148 162.127472 1043596.125 162.138977 14423.844727 163.049683 23000.330078 164.034012 119041.179688 164.06987 14836.597656 165.030075 11047.250977 166.049713 368089.40625 166.070801 10774.456055 168.028992 369509.875 171.054245 11969.615234 172.062546 35972.886719 172.075806 45062.773438 173.070206 123189.320312 173.083191 421625.6875 174.054779 14230.574219 174.078781 133620.3125 174.091919 12728.12207 175.086609 25143.136719 176.058044 72393.109375 176.071426 14405.272461 177.06543 67235.960938 178.050903 10037.421875 180.028961 11467.931641 180.052704 421594.5 181.060516 168447.546875 182.045563 14726.485352 184.062729 74972.78125 185.070709 340251.09375 187.049942 1131131.625 187.123047 75233.179688 188.07019 32614.339844 188.12619 382085.90625 188.35022 9755.65332 189.077988 27609.578125 189.1297 358376.25 190.048737 14490.551758 191.080948 27522.310547 197.127716 18203.21875 201.065643 261879.234375 202.07338 303541.28125 209.091873 805302.3125 209.107346 12637.345703 210.039383 118196.445312 210.220749 28344.916016 219.076172 2669046.5 220.06012 12848.035156 220.082672 11752.383789 221.176193 18291.074219 237.036713 73239.320312 237.048187 54787.089844 237.086624 10296407.0 237.136292 64062.527344 251.149429 12597.982422 255.09758 19604.675781 265.080902 14861.697266 265.147522 15672.28418 283.092377 1783094.625 283.182281 3737395.0 283.214905 145516.609375 283.265564 13698.926758 END IONS BEGIN IONS TITLE=CCMSLIB00016352650 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9,15-16H,5-6,8H2,1-2H3 INCHIAUX=SJCTYJBSNIGQDY-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352650 SCANS=9623 52.919819 3074.433838 53.463509 2786.893799 58.065769 4723.771484 59.08979 3735.73291 76.209877 3256.941162 81.634529 3731.460449 84.081177 7457.474121 86.060608 75189.414062 92.549393 7966.567383 92.554947 7316.037109 102.091583 7936.303711 104.702187 3740.944092 105.033592 5543.470215 107.04966 4643.970703 113.083878 52358.242188 114.08696 48161.445312 115.05452 4074.699463 116.106689 5911.649414 118.065353 5111.466309 124.077873 3686.574219 124.086937 148243.828125 126.091179 21098.185547 130.065369 17462.013672 130.086288 4612.558594 131.072525 18079.753906 131.088287 5523.464844 132.080292 6766.115234 135.043869 17633.759766 142.065155 8543.960938 143.072708 40495.886719 143.125931 4575.825195 144.081177 31929.912109 144.101807 7893.813477 146.096512 13244.972656 147.067993 4844.734863 147.07959 5816.409668 148.075653 37367.59375 148.086533 7962.723145 154.085907 14018.765625 159.06778 167820.515625 159.08107 6356.723145 160.075333 25543.751953 161.08284 8137.687012 162.091156 526798.1875 165.113129 4549.563965 169.088699 19806.927734 172.096695 85660.328125 172.110931 5645.676758 173.083466 6082.481445 174.033127 6501.529785 174.059723 39128.242188 174.066956 36524.277344 174.091187 6113714.5 174.116333 25465.835938 174.122787 39244.660156 174.131943 14894.141602 174.157745 6423.259277 176.105331 5352.091309 183.157593 9365.541016 185.084183 6042.433594 186.091217 41251.953125 187.099213 14594.545898 188.071808 4602.472168 188.106705 54657.785156 189.114151 7897.282715 190.087402 5395.049805 190.122314 27787.3125 192.101135 4605.561523 200.092209 8449.094727 200.106781 592019.375 201.142426 4628.970703 201.167862 11293.59668 202.103912 12927.501953 202.122849 21533.552734 203.183563 4397.531738 204.101501 37727.304688 208.143829 6102.708008 212.106613 13264.791992 213.102676 4637.753906 214.109909 46301.925781 215.080872 17920.386719 218.095734 7070.279297 218.117279 199810.96875 229.13356 186188.96875 229.162598 142877.6875 230.117508 198479.921875 230.134949 5266.486816 247.108719 19949.503906 247.144012 393899.25 247.168243 46936.789062 247.206726 37144.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016352651 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9,15-16H,5-6,8H2,1-2H3 INCHIAUX=SJCTYJBSNIGQDY-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352651 SCANS=9624 57.552681 12216.456055 58.06599 37094.238281 61.193409 12900.741211 62.087448 12334.647461 84.080994 20866.669922 86.060638 335716.25 86.09684 31434.236328 100.076576 30397.603516 102.091888 99884.539062 105.069748 25436.521484 113.083839 90508.75 114.086647 88325.34375 115.054367 33594.566406 116.107147 126051.90625 118.065628 21229.525391 118.295982 16154.569336 122.202972 14873.508789 124.087082 761055.875 125.090271 26878.84375 126.091393 521235.09375 126.100616 20970.0 130.064575 73537.367188 130.087006 18597.384766 131.072418 79512.765625 140.106827 32439.160156 142.064621 42885.515625 143.072769 229395.953125 144.069351 16971.878906 144.080734 291000.21875 144.101639 68030.851562 146.096375 43401.105469 147.067749 53389.484375 147.079788 35268.671875 148.075394 188629.25 148.086746 40044.730469 154.066483 19012.300781 154.086731 40366.820312 158.084686 22478.029297 158.095886 87075.125 159.06778 920771.5625 159.081284 30983.449219 160.075668 113155.109375 160.111801 26714.123047 162.091217 2675446.0 165.112869 23585.845703 169.088089 38725.949219 172.096527 306122.1875 172.111893 249466.125 173.083084 35143.570312 174.032394 32358.625 174.050507 68109.328125 174.059708 190893.78125 174.066605 137981.21875 174.091263 32937624.0 174.115952 207499.75 174.122833 235677.265625 174.131104 86360.859375 183.156754 18839.294922 186.091293 108819.054688 187.099609 27590.09375 188.093201 19038.035156 188.106766 135572.390625 189.570572 18326.201172 190.086319 25341.884766 190.123016 27031.017578 197.106812 21834.078125 198.092743 16242.513672 198.116119 21826.736328 200.106873 1295828.875 201.167877 30913.261719 202.122421 51881.710938 204.101761 35033.976562 208.144028 61496.34375 212.106384 53930.308594 214.110214 30137.841797 215.1297 19144.636719 218.117203 314350.28125 229.133148 632466.0 229.162643 225631.453125 229.189331 33305.007812 230.117157 386656.59375 247.143707 1169533.625 247.183594 371313.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352652 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9,15-16H,5-6,8H2,1-2H3 INCHIAUX=SJCTYJBSNIGQDY-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352652 SCANS=9625 50.026031 79137.398438 57.528412 73576.851562 66.986633 35784.355469 70.870697 35704.980469 83.04969 56839.75 86.060539 108661.171875 90.033096 37995.78125 92.55188 51665.179688 92.885033 38696.699219 102.091614 82246.070312 124.086983 2932570.5 131.073441 45532.980469 132.065552 72590.429688 143.072906 66958.007812 144.057159 63326.746094 144.080292 46392.167969 147.067612 56508.597656 148.075394 117015.648438 148.086975 130888.984375 154.064514 342556.9375 155.072586 61916.183594 156.079956 52311.621094 157.089401 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353494.90625 204.101761 1474705.625 204.117386 30426.341797 212.106781 1340711.5 214.108734 49128.0625 215.094086 146990.390625 218.117294 10001402.0 228.101257 46239.945312 229.133301 1261102.0 229.153397 33202.347656 230.070374 176311.875 230.117279 25952730.0 230.154007 101371.46875 230.165497 187699.046875 247.143753 9543549.0 247.163132 329578.9375 256.412445 41964.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016352653 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(C)=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(17)8-15-6-5-11-9-16-14-4-3-12(18-2)7-13(11)14/h3-4,7,9,15-16H,5-6,8H2,1-2H3 INCHIAUX=SJCTYJBSNIGQDY-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352653 SCANS=9626 51.292961 4296.838867 54.172661 5074.829102 58.065948 22349.349609 58.494629 4661.410645 61.73278 4565.375977 62.892578 5485.777832 65.387787 6150.90332 69.034447 4910.085449 72.044998 7028.626953 73.402046 5609.441895 73.868401 5645.662598 74.060829 6797.208984 76.051163 22185.279297 83.060989 15115.177734 84.081329 69697.265625 86.060631 108844.140625 87.044678 5697.679199 92.553192 19883.798828 100.076103 83842.328125 102.091743 307987.9375 102.09864 9044.100586 104.070999 12145.570312 107.060768 14588.149414 112.075638 39783.769531 112.087158 8746.198242 112.82016 5663.839844 113.08345 13066.520508 114.086792 8668.915039 123.851486 5228.98584 124.087044 1802426.125 124.105637 9276.30957 126.091362 40351.753906 130.064697 10063.189453 131.049759 6842.568359 131.072678 8045.830078 132.065567 129328.9375 132.080643 12509.007812 133.052124 6308.433105 143.073135 8266.633789 144.080826 40456.472656 144.101929 37039.164062 146.096481 31369.15625 147.068192 9821.347656 148.0755 42338.550781 148.08696 68949.859375 154.085938 62468.902344 156.080917 7953.692871 158.095795 10853.957031 159.067642 74162.140625 159.079834 7609.402832 160.065277 5500.85791 160.075577 376003.15625 162.054855 25220.451172 162.091293 222955.890625 165.113113 59393.410156 170.096573 16755.378906 172.074707 10214.157227 172.081421 12607.839844 172.09668 387924.875 172.110443 18238.072266 173.083847 8967.370117 174.059616 42668.054688 174.067001 29475.857422 174.091187 5862387.0 174.122757 32456.253906 175.086624 22785.925781 180.079666 7004.338867 182.083893 7644.019043 186.091187 125731.9375 188.093506 11162.15332 188.108475 7442.924805 189.113068 35377.296875 190.087021 7223.355957 197.085785 8445.085938 197.106964 128259.0 198.09111 34007.96875 198.115173 102744.601562 199.086029 8629.936523 200.106949 164315.3125 202.105087 6483.40332 202.123291 10874.09375 203.118134 29376.777344 204.101761 18034.556641 206.139664 49596.804688 212.106979 32150.029297 214.109985 58402.726562 215.117386 22071.482422 216.101425 13952.873047 218.11647 27030.955078 229.133408 788692.625 229.158279 35710.066406 230.118927 28919.851562 230.138229 12157.143555 247.143417 843513.4375 247.165955 351583.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352654 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(9-17)15-6-5-11-8-16-14-4-3-12(18-2)7-13(11)14/h3-4,7-10,15-16H,5-6H2,1-2H3 INCHIAUX=FLHXWQOWGZYYOE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352654 SCANS=9627 52.919819 3074.433838 53.463509 2786.893799 58.065769 4723.771484 59.08979 3735.73291 76.209877 3256.941162 81.634529 3731.460449 84.081177 7457.474121 86.060608 75189.414062 92.549393 7966.567383 92.554947 7316.037109 102.091583 7936.303711 104.702187 3740.944092 105.033592 5543.470215 107.04966 4643.970703 113.083878 52358.242188 114.08696 48161.445312 115.05452 4074.699463 116.106689 5911.649414 118.065353 5111.466309 124.077873 3686.574219 124.086937 148243.828125 126.091179 21098.185547 130.065369 17462.013672 130.086288 4612.558594 131.072525 18079.753906 131.088287 5523.464844 132.080292 6766.115234 135.043869 17633.759766 142.065155 8543.960938 143.072708 40495.886719 143.125931 4575.825195 144.081177 31929.912109 144.101807 7893.813477 146.096512 13244.972656 147.067993 4844.734863 147.07959 5816.409668 148.075653 37367.59375 148.086533 7962.723145 154.085907 14018.765625 159.06778 167820.515625 159.08107 6356.723145 160.075333 25543.751953 161.08284 8137.687012 162.091156 526798.1875 165.113129 4549.563965 169.088699 19806.927734 172.096695 85660.328125 172.110931 5645.676758 173.083466 6082.481445 174.033127 6501.529785 174.059723 39128.242188 174.066956 36524.277344 174.091187 6113714.5 174.116333 25465.835938 174.122787 39244.660156 174.131943 14894.141602 174.157745 6423.259277 176.105331 5352.091309 183.157593 9365.541016 185.084183 6042.433594 186.091217 41251.953125 187.099213 14594.545898 188.071808 4602.472168 188.106705 54657.785156 189.114151 7897.282715 190.087402 5395.049805 190.122314 27787.3125 192.101135 4605.561523 200.092209 8449.094727 200.106781 592019.375 201.142426 4628.970703 201.167862 11293.59668 202.103912 12927.501953 202.122849 21533.552734 203.183563 4397.531738 204.101501 37727.304688 208.143829 6102.708008 212.106613 13264.791992 213.102676 4637.753906 214.109909 46301.925781 215.080872 17920.386719 218.095734 7070.279297 218.117279 199810.96875 229.13356 186188.96875 229.162598 142877.6875 230.117508 198479.921875 230.134949 5266.486816 247.108719 19949.503906 247.144012 393899.25 247.168243 46936.789062 247.206726 37144.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016352655 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(9-17)15-6-5-11-8-16-14-4-3-12(18-2)7-13(11)14/h3-4,7-10,15-16H,5-6H2,1-2H3 INCHIAUX=FLHXWQOWGZYYOE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352655 SCANS=9628 57.552681 12216.456055 58.06599 37094.238281 61.193409 12900.741211 62.087448 12334.647461 84.080994 20866.669922 86.060638 335716.25 86.09684 31434.236328 100.076576 30397.603516 102.091888 99884.539062 105.069748 25436.521484 113.083839 90508.75 114.086647 88325.34375 115.054367 33594.566406 116.107147 126051.90625 118.065628 21229.525391 118.295982 16154.569336 122.202972 14873.508789 124.087082 761055.875 125.090271 26878.84375 126.091393 521235.09375 126.100616 20970.0 130.064575 73537.367188 130.087006 18597.384766 131.072418 79512.765625 140.106827 32439.160156 142.064621 42885.515625 143.072769 229395.953125 144.069351 16971.878906 144.080734 291000.21875 144.101639 68030.851562 146.096375 43401.105469 147.067749 53389.484375 147.079788 35268.671875 148.075394 188629.25 148.086746 40044.730469 154.066483 19012.300781 154.086731 40366.820312 158.084686 22478.029297 158.095886 87075.125 159.06778 920771.5625 159.081284 30983.449219 160.075668 113155.109375 160.111801 26714.123047 162.091217 2675446.0 165.112869 23585.845703 169.088089 38725.949219 172.096527 306122.1875 172.111893 249466.125 173.083084 35143.570312 174.032394 32358.625 174.050507 68109.328125 174.059708 190893.78125 174.066605 137981.21875 174.091263 32937624.0 174.115952 207499.75 174.122833 235677.265625 174.131104 86360.859375 183.156754 18839.294922 186.091293 108819.054688 187.099609 27590.09375 188.093201 19038.035156 188.106766 135572.390625 189.570572 18326.201172 190.086319 25341.884766 190.123016 27031.017578 197.106812 21834.078125 198.092743 16242.513672 198.116119 21826.736328 200.106873 1295828.875 201.167877 30913.261719 202.122421 51881.710938 204.101761 35033.976562 208.144028 61496.34375 212.106384 53930.308594 214.110214 30137.841797 215.1297 19144.636719 218.117203 314350.28125 229.133148 632466.0 229.162643 225631.453125 229.189331 33305.007812 230.117157 386656.59375 247.143707 1169533.625 247.183594 371313.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352656 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(9-17)15-6-5-11-8-16-14-4-3-12(18-2)7-13(11)14/h3-4,7-10,15-16H,5-6H2,1-2H3 INCHIAUX=FLHXWQOWGZYYOE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352656 SCANS=9629 50.026031 79137.398438 57.528412 73576.851562 66.986633 35784.355469 70.870697 35704.980469 83.04969 56839.75 86.060539 108661.171875 90.033096 37995.78125 92.55188 51665.179688 92.885033 38696.699219 102.091614 82246.070312 124.086983 2932570.5 131.073441 45532.980469 132.065552 72590.429688 143.072906 66958.007812 144.057159 63326.746094 144.080292 46392.167969 147.067612 56508.597656 148.075394 117015.648438 148.086975 130888.984375 154.064514 342556.9375 155.072586 61916.183594 156.079956 52311.621094 157.089401 45285.570312 158.058884 59655.046875 158.072113 123702.9375 159.06723 149276.078125 159.080261 169607.203125 160.07547 1345538.5 160.089005 63726.625 161.083588 115225.257812 162.091141 903716.5 165.11351 112742.210938 168.080765 311882.9375 169.088348 951132.625 172.097733 44395.203125 173.083359 301798.75 173.096283 80136.117188 174.091156 12315006.0 175.086166 265646.78125 175.099274 80931.546875 176.107071 252133.3125 181.088364 88779.460938 183.080276 183894.234375 184.075516 59027.972656 185.083191 589967.4375 186.077805 26243.099609 186.091034 1485847.0 187.085098 38371.195312 187.098877 1810867.25 187.115921 77023.234375 188.070831 170117.359375 188.106796 4320757.5 188.124466 98940.453125 189.113647 57920.054688 197.082764 307705.6875 198.091751 60590.632812 199.099518 79868.359375 200.068375 229990.75 200.076675 204217.8125 200.106766 38186596.0 200.145996 240150.1875 201.114578 148517.578125 202.085052 60806.992188 202.090958 68201.109375 202.122375 3818252.75 203.118225 353494.90625 204.101761 1474705.625 204.117386 30426.341797 212.106781 1340711.5 214.108734 49128.0625 215.094086 146990.390625 218.117294 10001402.0 228.101257 46239.945312 229.133301 1261102.0 229.153397 33202.347656 230.070374 176311.875 230.117279 25952730.0 230.154007 101371.46875 230.165497 187699.046875 247.143753 9543549.0 247.163132 329578.9375 256.412445 41964.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016352657 PEPMASS=247.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)C=O)c2c1 INCHI=InChI=1S/C14H18N2O2/c1-10(9-17)15-6-5-11-8-16-14-4-3-12(18-2)7-13(11)14/h3-4,7-10,15-16H,5-6H2,1-2H3 INCHIAUX=FLHXWQOWGZYYOE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352657 SCANS=9630 51.292961 4296.838867 54.172661 5074.829102 58.065948 22349.349609 58.494629 4661.410645 61.73278 4565.375977 62.892578 5485.777832 65.387787 6150.90332 69.034447 4910.085449 72.044998 7028.626953 73.402046 5609.441895 73.868401 5645.662598 74.060829 6797.208984 76.051163 22185.279297 83.060989 15115.177734 84.081329 69697.265625 86.060631 108844.140625 87.044678 5697.679199 92.553192 19883.798828 100.076103 83842.328125 102.091743 307987.9375 102.09864 9044.100586 104.070999 12145.570312 107.060768 14588.149414 112.075638 39783.769531 112.087158 8746.198242 112.82016 5663.839844 113.08345 13066.520508 114.086792 8668.915039 123.851486 5228.98584 124.087044 1802426.125 124.105637 9276.30957 126.091362 40351.753906 130.064697 10063.189453 131.049759 6842.568359 131.072678 8045.830078 132.065567 129328.9375 132.080643 12509.007812 133.052124 6308.433105 143.073135 8266.633789 144.080826 40456.472656 144.101929 37039.164062 146.096481 31369.15625 147.068192 9821.347656 148.0755 42338.550781 148.08696 68949.859375 154.085938 62468.902344 156.080917 7953.692871 158.095795 10853.957031 159.067642 74162.140625 159.079834 7609.402832 160.065277 5500.85791 160.075577 376003.15625 162.054855 25220.451172 162.091293 222955.890625 165.113113 59393.410156 170.096573 16755.378906 172.074707 10214.157227 172.081421 12607.839844 172.09668 387924.875 172.110443 18238.072266 173.083847 8967.370117 174.059616 42668.054688 174.067001 29475.857422 174.091187 5862387.0 174.122757 32456.253906 175.086624 22785.925781 180.079666 7004.338867 182.083893 7644.019043 186.091187 125731.9375 188.093506 11162.15332 188.108475 7442.924805 189.113068 35377.296875 190.087021 7223.355957 197.085785 8445.085938 197.106964 128259.0 198.09111 34007.96875 198.115173 102744.601562 199.086029 8629.936523 200.106949 164315.3125 202.105087 6483.40332 202.123291 10874.09375 203.118134 29376.777344 204.101761 18034.556641 206.139664 49596.804688 212.106979 32150.029297 214.109985 58402.726562 215.117386 22071.482422 216.101425 13952.873047 218.11647 27030.955078 229.133408 788692.625 229.158279 35710.066406 230.118927 28919.851562 230.138229 12157.143555 247.143417 843513.4375 247.165955 351583.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352658 PEPMASS=187.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(=N)NCCCCN INCHI=InChI=1S/C8H18N4O/c1-7(6-13)12-8(10)11-5-3-2-4-9/h6-7H,2-5,9H2,1H3,(H3,10,11,12) INCHIAUX=QODMIFNKXXRRGQ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352658 SCANS=9631 54.209961 11783.427734 57.968361 10051.640625 60.053459 21910.697266 60.05648 388514.3125 65.195251 11740.916992 65.261497 10819.045898 68.219414 10910.680664 69.828346 11229.782227 70.065804 62063.738281 72.08152 268900.75 74.060287 14794.56543 74.777786 13388.169922 79.218353 11740.96875 83.06102 15959.552734 84.064163 30023.978516 84.081703 28944.386719 85.840874 11411.635742 86.060516 69297.0625 92.549812 18898.796875 95.060738 45066.5625 96.064194 52731.804688 97.076553 193742.8125 99.055733 20769.509766 110.095901 32422.005859 114.102814 3332566.75 119.975471 14814.90918 126.091263 29755.712891 127.564499 12281.583008 128.107025 6228905.5 145.133911 17644.0 151.105484 19230.738281 152.10643 26477.865234 152.118179 345413.34375 153.101562 59385.523438 169.116714 596522.3125 170.113892 27944.59375 170.128632 751640.3125 187.155136 4793702.5 188.707474 13971.696289 END IONS BEGIN IONS TITLE=CCMSLIB00016352659 PEPMASS=187.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCNC(=N)N INCHI=InChI=1S/C8H18N4O/c1-7(13)6-11-4-2-3-5-12-8(9)10/h11H,2-6H2,1H3,(H4,9,10,12) INCHIAUX=SFQHAYDCXJGBCN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352659 SCANS=9632 54.209961 11783.427734 57.968361 10051.640625 60.053459 21910.697266 60.05648 388514.3125 65.195251 11740.916992 65.261497 10819.045898 68.219414 10910.680664 69.828346 11229.782227 70.065804 62063.738281 72.08152 268900.75 74.060287 14794.56543 74.777786 13388.169922 79.218353 11740.96875 83.06102 15959.552734 84.064163 30023.978516 84.081703 28944.386719 85.840874 11411.635742 86.060516 69297.0625 92.549812 18898.796875 95.060738 45066.5625 96.064194 52731.804688 97.076553 193742.8125 99.055733 20769.509766 110.095901 32422.005859 114.102814 3332566.75 119.975471 14814.90918 126.091263 29755.712891 127.564499 12281.583008 128.107025 6228905.5 145.133911 17644.0 151.105484 19230.738281 152.10643 26477.865234 152.118179 345413.34375 153.101562 59385.523438 169.116714 596522.3125 170.113892 27944.59375 170.128632 751640.3125 187.155136 4793702.5 188.707474 13971.696289 END IONS BEGIN IONS TITLE=CCMSLIB00016352660 PEPMASS=187.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCNC(=N)N INCHI=InChI=1S/C8H18N4O/c1-7(6-13)11-4-2-3-5-12-8(9)10/h6-7,11H,2-5H2,1H3,(H4,9,10,12) INCHIAUX=MJKUAQGQYWJTCC-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352660 SCANS=9633 54.209961 11783.427734 57.968361 10051.640625 60.053459 21910.697266 60.05648 388514.3125 65.195251 11740.916992 65.261497 10819.045898 68.219414 10910.680664 69.828346 11229.782227 70.065804 62063.738281 72.08152 268900.75 74.060287 14794.56543 74.777786 13388.169922 79.218353 11740.96875 83.06102 15959.552734 84.064163 30023.978516 84.081703 28944.386719 85.840874 11411.635742 86.060516 69297.0625 92.549812 18898.796875 95.060738 45066.5625 96.064194 52731.804688 97.076553 193742.8125 99.055733 20769.509766 110.095901 32422.005859 114.102814 3332566.75 119.975471 14814.90918 126.091263 29755.712891 127.564499 12281.583008 128.107025 6228905.5 145.133911 17644.0 151.105484 19230.738281 152.10643 26477.865234 152.118179 345413.34375 153.101562 59385.523438 169.116714 596522.3125 170.113892 27944.59375 170.128632 751640.3125 187.155136 4793702.5 188.707474 13971.696289 END IONS BEGIN IONS TITLE=CCMSLIB00016352661 PEPMASS=187.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(=N)NCCCCN INCHI=InChI=1S/C8H18N4O/c1-7(13)6-12-8(10)11-5-3-2-4-9/h2-6,9H2,1H3,(H3,10,11,12) INCHIAUX=GWQJHJSFTVFQCC-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352661 SCANS=9634 54.209961 11783.427734 57.968361 10051.640625 60.053459 21910.697266 60.05648 388514.3125 65.195251 11740.916992 65.261497 10819.045898 68.219414 10910.680664 69.828346 11229.782227 70.065804 62063.738281 72.08152 268900.75 74.060287 14794.56543 74.777786 13388.169922 79.218353 11740.96875 83.06102 15959.552734 84.064163 30023.978516 84.081703 28944.386719 85.840874 11411.635742 86.060516 69297.0625 92.549812 18898.796875 95.060738 45066.5625 96.064194 52731.804688 97.076553 193742.8125 99.055733 20769.509766 110.095901 32422.005859 114.102814 3332566.75 119.975471 14814.90918 126.091263 29755.712891 127.564499 12281.583008 128.107025 6228905.5 145.133911 17644.0 151.105484 19230.738281 152.10643 26477.865234 152.118179 345413.34375 153.101562 59385.523438 169.116714 596522.3125 170.113892 27944.59375 170.128632 751640.3125 187.155136 4793702.5 188.707474 13971.696289 END IONS BEGIN IONS TITLE=CCMSLIB00016352662 PEPMASS=233.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H16N4O4/c1-5(13)4-11-8(10)12-16-3-2-6(9)7(14)15/h6H,2-4,9H2,1H3,(H,14,15)(H3,10,11,12)/t6-/m0/s1 INCHIAUX=JRKCLQUDPORPEC-LURJTMIESA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352662 SCANS=9635 56.050091 2288.501709 56.791489 2130.208008 58.040489 3892.696777 58.27354 4763.602539 60.056171 4171.907715 62.98222 3121.991699 70.065666 3530.69751 71.060699 3468.93335 72.045036 24860.279297 72.081253 5885.651367 72.913773 2412.776123 74.060829 28771.609375 76.051231 93410.140625 84.044548 3671.773438 86.99353 11609.96875 88.076073 3732.072754 92.248932 2264.701416 92.550827 3340.141113 96.050018 2215.538574 96.056053 43207.1875 97.063423 9053.683594 98.071083 3632.866455 99.055458 7894.160156 100.075592 9891.664062 102.054916 10300.264648 102.066193 6066.890625 105.611908 2749.693359 112.075951 150371.171875 112.087288 8200.737305 112.111473 3954.649658 114.06649 28912.369141 114.091721 14245.474609 114.102798 32172.738281 115.049721 2670.070068 116.082008 168509.703125 116.87352 2591.944824 117.065376 2769.8125 118.050034 184223.703125 118.057762 1949.951538 120.057564 3556.681885 120.065628 58634.886719 128.070099 5532.300781 128.107178 29607.398438 130.085983 28130.914062 130.096237 5481.957031 130.122543 29003.611328 132.076691 106506.140625 135.076263 19706.673828 142.122086 10302.644531 144.079681 2829.772217 144.112579 3226.702393 144.138184 53828.796875 146.117554 2934.359619 152.081467 3229.639893 156.10199 3968.748047 158.080917 42762.945312 158.092422 5694.289062 158.153793 7109.963867 160.071487 442451.3125 164.919998 19042.212891 172.075089 4233.807617 173.066055 44541.125 173.091553 2560.91748 174.050308 4884.689941 174.077026 3425.735596 174.091705 3624.065186 174.112122 20668.583984 174.148529 25271.646484 176.090836 3178.765381 183.149704 3378.237061 186.092987 2661.352783 187.119125 8207.44043 188.103256 5899.186035 189.134872 7964.533691 191.076447 371786.28125 192.110519 564530.5 198.087509 23766.166016 215.089966 5934.387207 215.114197 50354.546875 215.175079 5868.660156 216.07193 119102.890625 216.097839 38960.078125 216.133942 3218.999756 226.38855 2586.686523 233.04985 17380.136719 233.060638 18512.478516 233.079758 28151.984375 233.098694 2532093.0 233.12413 466305.65625 233.158569 58630.726562 233.196609 33572.992188 233.219467 4631.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016352663 PEPMASS=233.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O4/c1-5(4-13)11-6(7(14)15)2-3-16-12-8(9)10/h4-6,11H,2-3H2,1H3,(H,14,15)(H4,9,10,12)/t5?,6-/m0/s1 INCHIAUX=RWHMYLMQJXYGQJ-GDVGLLTNSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352663 SCANS=9636 56.050091 2288.501709 56.791489 2130.208008 58.040489 3892.696777 58.27354 4763.602539 60.056171 4171.907715 62.98222 3121.991699 70.065666 3530.69751 71.060699 3468.93335 72.045036 24860.279297 72.081253 5885.651367 72.913773 2412.776123 74.060829 28771.609375 76.051231 93410.140625 84.044548 3671.773438 86.99353 11609.96875 88.076073 3732.072754 92.248932 2264.701416 92.550827 3340.141113 96.050018 2215.538574 96.056053 43207.1875 97.063423 9053.683594 98.071083 3632.866455 99.055458 7894.160156 100.075592 9891.664062 102.054916 10300.264648 102.066193 6066.890625 105.611908 2749.693359 112.075951 150371.171875 112.087288 8200.737305 112.111473 3954.649658 114.06649 28912.369141 114.091721 14245.474609 114.102798 32172.738281 115.049721 2670.070068 116.082008 168509.703125 116.87352 2591.944824 117.065376 2769.8125 118.050034 184223.703125 118.057762 1949.951538 120.057564 3556.681885 120.065628 58634.886719 128.070099 5532.300781 128.107178 29607.398438 130.085983 28130.914062 130.096237 5481.957031 130.122543 29003.611328 132.076691 106506.140625 135.076263 19706.673828 142.122086 10302.644531 144.079681 2829.772217 144.112579 3226.702393 144.138184 53828.796875 146.117554 2934.359619 152.081467 3229.639893 156.10199 3968.748047 158.080917 42762.945312 158.092422 5694.289062 158.153793 7109.963867 160.071487 442451.3125 164.919998 19042.212891 172.075089 4233.807617 173.066055 44541.125 173.091553 2560.91748 174.050308 4884.689941 174.077026 3425.735596 174.091705 3624.065186 174.112122 20668.583984 174.148529 25271.646484 176.090836 3178.765381 183.149704 3378.237061 186.092987 2661.352783 187.119125 8207.44043 188.103256 5899.186035 189.134872 7964.533691 191.076447 371786.28125 192.110519 564530.5 198.087509 23766.166016 215.089966 5934.387207 215.114197 50354.546875 215.175079 5868.660156 216.07193 119102.890625 216.097839 38960.078125 216.133942 3218.999756 226.38855 2586.686523 233.04985 17380.136719 233.060638 18512.478516 233.079758 28151.984375 233.098694 2532093.0 233.12413 466305.65625 233.158569 58630.726562 233.196609 33572.992188 233.219467 4631.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016352664 PEPMASS=233.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C8H16N4O4/c1-5(13)4-11-6(7(14)15)2-3-16-12-8(9)10/h6,11H,2-4H2,1H3,(H,14,15)(H4,9,10,12)/t6-/m0/s1 INCHIAUX=STOFKRDYVWRNQQ-LURJTMIESA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352664 SCANS=9637 56.050091 2288.501709 56.791489 2130.208008 58.040489 3892.696777 58.27354 4763.602539 60.056171 4171.907715 62.98222 3121.991699 70.065666 3530.69751 71.060699 3468.93335 72.045036 24860.279297 72.081253 5885.651367 72.913773 2412.776123 74.060829 28771.609375 76.051231 93410.140625 84.044548 3671.773438 86.99353 11609.96875 88.076073 3732.072754 92.248932 2264.701416 92.550827 3340.141113 96.050018 2215.538574 96.056053 43207.1875 97.063423 9053.683594 98.071083 3632.866455 99.055458 7894.160156 100.075592 9891.664062 102.054916 10300.264648 102.066193 6066.890625 105.611908 2749.693359 112.075951 150371.171875 112.087288 8200.737305 112.111473 3954.649658 114.06649 28912.369141 114.091721 14245.474609 114.102798 32172.738281 115.049721 2670.070068 116.082008 168509.703125 116.87352 2591.944824 117.065376 2769.8125 118.050034 184223.703125 118.057762 1949.951538 120.057564 3556.681885 120.065628 58634.886719 128.070099 5532.300781 128.107178 29607.398438 130.085983 28130.914062 130.096237 5481.957031 130.122543 29003.611328 132.076691 106506.140625 135.076263 19706.673828 142.122086 10302.644531 144.079681 2829.772217 144.112579 3226.702393 144.138184 53828.796875 146.117554 2934.359619 152.081467 3229.639893 156.10199 3968.748047 158.080917 42762.945312 158.092422 5694.289062 158.153793 7109.963867 160.071487 442451.3125 164.919998 19042.212891 172.075089 4233.807617 173.066055 44541.125 173.091553 2560.91748 174.050308 4884.689941 174.077026 3425.735596 174.091705 3624.065186 174.112122 20668.583984 174.148529 25271.646484 176.090836 3178.765381 183.149704 3378.237061 186.092987 2661.352783 187.119125 8207.44043 188.103256 5899.186035 189.134872 7964.533691 191.076447 371786.28125 192.110519 564530.5 198.087509 23766.166016 215.089966 5934.387207 215.114197 50354.546875 215.175079 5868.660156 216.07193 119102.890625 216.097839 38960.078125 216.133942 3218.999756 226.38855 2586.686523 233.04985 17380.136719 233.060638 18512.478516 233.079758 28151.984375 233.098694 2532093.0 233.12413 466305.65625 233.158569 58630.726562 233.196609 33572.992188 233.219467 4631.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016352665 PEPMASS=233.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H16N4O4/c1-5(4-13)11-8(10)12-16-3-2-6(9)7(14)15/h4-6H,2-3,9H2,1H3,(H,14,15)(H3,10,11,12)/t5?,6-/m0/s1 INCHIAUX=QBUJNIPZILNVBX-GDVGLLTNSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352665 SCANS=9638 56.050091 2288.501709 56.791489 2130.208008 58.040489 3892.696777 58.27354 4763.602539 60.056171 4171.907715 62.98222 3121.991699 70.065666 3530.69751 71.060699 3468.93335 72.045036 24860.279297 72.081253 5885.651367 72.913773 2412.776123 74.060829 28771.609375 76.051231 93410.140625 84.044548 3671.773438 86.99353 11609.96875 88.076073 3732.072754 92.248932 2264.701416 92.550827 3340.141113 96.050018 2215.538574 96.056053 43207.1875 97.063423 9053.683594 98.071083 3632.866455 99.055458 7894.160156 100.075592 9891.664062 102.054916 10300.264648 102.066193 6066.890625 105.611908 2749.693359 112.075951 150371.171875 112.087288 8200.737305 112.111473 3954.649658 114.06649 28912.369141 114.091721 14245.474609 114.102798 32172.738281 115.049721 2670.070068 116.082008 168509.703125 116.87352 2591.944824 117.065376 2769.8125 118.050034 184223.703125 118.057762 1949.951538 120.057564 3556.681885 120.065628 58634.886719 128.070099 5532.300781 128.107178 29607.398438 130.085983 28130.914062 130.096237 5481.957031 130.122543 29003.611328 132.076691 106506.140625 135.076263 19706.673828 142.122086 10302.644531 144.079681 2829.772217 144.112579 3226.702393 144.138184 53828.796875 146.117554 2934.359619 152.081467 3229.639893 156.10199 3968.748047 158.080917 42762.945312 158.092422 5694.289062 158.153793 7109.963867 160.071487 442451.3125 164.919998 19042.212891 172.075089 4233.807617 173.066055 44541.125 173.091553 2560.91748 174.050308 4884.689941 174.077026 3425.735596 174.091705 3624.065186 174.112122 20668.583984 174.148529 25271.646484 176.090836 3178.765381 183.149704 3378.237061 186.092987 2661.352783 187.119125 8207.44043 188.103256 5899.186035 189.134872 7964.533691 191.076447 371786.28125 192.110519 564530.5 198.087509 23766.166016 215.089966 5934.387207 215.114197 50354.546875 215.175079 5868.660156 216.07193 119102.890625 216.097839 38960.078125 216.133942 3218.999756 226.38855 2586.686523 233.04985 17380.136719 233.060638 18512.478516 233.079758 28151.984375 233.098694 2532093.0 233.12413 466305.65625 233.158569 58630.726562 233.196609 33572.992188 233.219467 4631.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016352666 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H15NO3/c1-8(13)7-12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,12,14-15H,4-5,7H2,1H3 INCHIAUX=MCADSQHYLIBTRP-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352666 SCANS=9639 50.31805 6429.372559 52.52742 10688.412109 56.05019 10093.128906 58.06308 12128.119141 58.065979 262576.65625 59.05003 15162.405273 64.078812 7576.219238 70.60582 6484.868652 71.982719 77141.015625 74.060753 20703.574219 76.076378 881874.0 77.039558 17933.326172 79.05484 183510.859375 83.060959 615051.9375 85.019081 59261.246094 86.01535 26403.550781 91.054703 71446.148438 91.578461 7471.476562 92.550507 53850.773438 95.049988 46584.796875 95.060837 201081.875 106.065399 237749.890625 107.049423 763580.125 107.059998 12239.474609 116.143631 33830.222656 119.085762 34760.605469 121.064827 10987.841797 123.044296 27823.232422 128.097992 11419.837891 128.106873 38377.394531 128.143295 155591.96875 129.069763 23848.462891 131.085373 84008.710938 132.064865 9713.581055 132.960098 7576.29248 135.016586 15170.916016 135.043991 4621373.5 135.065247 32614.511719 137.059204 48456.917969 146.096283 1573751.0 147.079712 12172.430664 152.070755 48647.785156 153.054703 28043.966797 157.064484 10003.185547 164.07811 51734.300781 164.084946 26458.583984 164.106873 6679931.0 164.135223 44674.566406 165.090454 9764.717773 165.131149 8975.789062 174.090927 27672.617188 175.075439 101206.867188 192.101669 895089.5 192.13858 10213.197266 193.085526 69922.03125 208.180496 28246.140625 210.070511 29317.900391 210.080215 15563.34082 210.112244 4191370.75 210.158844 118107.507812 210.196152 2621164.25 210.237305 16617.486328 215.759613 8884.223633 216.485764 8892.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016352667 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H15NO3/c1-8(13)7-12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,12,14-15H,4-5,7H2,1H3 INCHIAUX=MCADSQHYLIBTRP-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352667 SCANS=9640 50.880661 4348.486816 55.910179 4297.587891 58.02256 9019.073242 61.185619 5378.086914 63.362659 5560.724121 64.326607 4610.591797 92.551064 15956.598633 93.393738 4911.63623 98.04493 9191.584961 98.058006 1483652.25 118.291542 4812.358887 129.021271 9261.701172 129.031036 246863.09375 142.291397 5396.885742 147.041336 8276.458008 157.025818 515905.84375 174.091034 25750.351562 175.036133 89169.898438 186.08902 10734.611328 188.10405 106173.34375 189.017242 5889.054688 198.052185 9841.331055 214.083344 59034.179688 232.046082 32237.046875 232.05571 27894.416016 232.09404 4342216.0 232.132553 22533.689453 232.142242 34765.03125 232.177368 19301.894531 245.03685 5681.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016352668 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H15NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6-8,12,14-15H,4-5H2,1H3 INCHIAUX=VBGKMKNRHAKPBJ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352668 SCANS=9641 50.31805 6429.372559 52.52742 10688.412109 56.05019 10093.128906 58.06308 12128.119141 58.065979 262576.65625 59.05003 15162.405273 64.078812 7576.219238 70.60582 6484.868652 71.982719 77141.015625 74.060753 20703.574219 76.076378 881874.0 77.039558 17933.326172 79.05484 183510.859375 83.060959 615051.9375 85.019081 59261.246094 86.01535 26403.550781 91.054703 71446.148438 91.578461 7471.476562 92.550507 53850.773438 95.049988 46584.796875 95.060837 201081.875 106.065399 237749.890625 107.049423 763580.125 107.059998 12239.474609 116.143631 33830.222656 119.085762 34760.605469 121.064827 10987.841797 123.044296 27823.232422 128.097992 11419.837891 128.106873 38377.394531 128.143295 155591.96875 129.069763 23848.462891 131.085373 84008.710938 132.064865 9713.581055 132.960098 7576.29248 135.016586 15170.916016 135.043991 4621373.5 135.065247 32614.511719 137.059204 48456.917969 146.096283 1573751.0 147.079712 12172.430664 152.070755 48647.785156 153.054703 28043.966797 157.064484 10003.185547 164.07811 51734.300781 164.084946 26458.583984 164.106873 6679931.0 164.135223 44674.566406 165.090454 9764.717773 165.131149 8975.789062 174.090927 27672.617188 175.075439 101206.867188 192.101669 895089.5 192.13858 10213.197266 193.085526 69922.03125 208.180496 28246.140625 210.070511 29317.900391 210.080215 15563.34082 210.112244 4191370.75 210.158844 118107.507812 210.196152 2621164.25 210.237305 16617.486328 215.759613 8884.223633 216.485764 8892.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016352669 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H15NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6-8,12,14-15H,4-5H2,1H3 INCHIAUX=VBGKMKNRHAKPBJ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352669 SCANS=9642 50.880661 4348.486816 55.910179 4297.587891 58.02256 9019.073242 61.185619 5378.086914 63.362659 5560.724121 64.326607 4610.591797 92.551064 15956.598633 93.393738 4911.63623 98.04493 9191.584961 98.058006 1483652.25 118.291542 4812.358887 129.021271 9261.701172 129.031036 246863.09375 142.291397 5396.885742 147.041336 8276.458008 157.025818 515905.84375 174.091034 25750.351562 175.036133 89169.898438 186.08902 10734.611328 188.10405 106173.34375 189.017242 5889.054688 198.052185 9841.331055 214.083344 59034.179688 232.046082 32237.046875 232.05571 27894.416016 232.09404 4342216.0 232.132553 22533.689453 232.142242 34765.03125 232.177368 19301.894531 245.03685 5681.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016352670 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(9)5-8-4-2-3-7(10)11/h8H,2-5H2,1H3,(H,10,11) INCHIAUX=VHFCEORTJBYPLT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352670 SCANS=9643 56.05035 9476.02832 57.070549 2103.172363 58.065929 7972.647461 69.03421 24614.595703 70.326828 2348.095947 72.081497 4891.978027 72.805153 2118.077637 74.060738 234991.421875 74.066818 3699.671143 74.097023 6199.014648 82.065804 5855.243652 82.337357 2181.962158 86.060654 41337.136719 87.044594 709065.9375 92.549919 7688.386719 92.555817 4867.033203 96.081161 39826.949219 98.060318 3053.999023 99.068359 8723.799805 100.069458 4784.724121 100.07608 104618.460938 104.070801 6224.400879 105.055298 3946.921143 105.070107 15069.34375 114.091522 8357.129883 114.121834 9578.383789 114.127937 475151.46875 121.023819 3321.65332 124.075783 344877.625 126.091476 6224.37207 128.33847 2390.370605 132.081421 3841.346924 142.063156 10615.930664 142.068207 8640.039062 142.086166 1641238.625 142.109192 10150.429688 142.122757 16030.40332 160.043945 2929.731445 160.077377 41078.234375 160.096649 537350.0625 160.118637 6266.402344 160.13298 313274.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352671 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(9)5-8-4-2-3-7(10)11/h8H,2-5H2,1H3,(H,10,11) INCHIAUX=VHFCEORTJBYPLT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352671 SCANS=9644 55.828442 1568.284668 56.05043 6637.249023 57.070801 8879.069336 58.06599 7590.766602 59.050041 2325.145508 62.733212 1698.130371 67.398827 1790.209961 69.034142 14296.582031 72.081528 12343.598633 73.432678 1826.390625 74.060768 90082.40625 74.097153 11158.06543 82.065712 2384.936768 86.060638 137827.15625 87.044617 391646.71875 92.065323 2241.291504 92.551659 4678.491211 96.081291 18273.257812 97.202393 1766.290039 98.096863 3561.017822 99.055847 3257.230713 99.068657 2545.542725 100.07608 49452.003906 101.06012 39677.363281 104.070923 35982.53125 105.055122 2461.446289 105.070297 7222.79541 114.091667 7241.396973 114.127968 313451.65625 115.086899 5459.753418 118.086517 9915.467773 124.066528 4757.865723 124.075798 144311.515625 128.071915 3324.55127 128.081879 171033.734375 128.095917 3008.818848 130.060806 9926.274414 132.082382 2653.360107 132.103561 2387.479004 133.084015 2354.717773 142.086212 686278.625 142.109222 3311.037354 142.12236 23008.505859 142.157944 2189.733154 143.082092 2631.000732 145.084595 3887.331543 151.329117 2443.049805 160.076797 50782.640625 160.096558 257738.1875 160.108566 86797.960938 160.133011 505837.34375 160.169327 7990.971191 END IONS BEGIN IONS TITLE=CCMSLIB00016352672 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(9)5-8-4-2-3-7(10)11/h8H,2-5H2,1H3,(H,10,11) INCHIAUX=VHFCEORTJBYPLT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352672 SCANS=9645 50.524761 6455.314941 56.050362 90054.773438 57.034401 12392.597656 58.065929 32982.183594 60.654621 8127.384277 68.050529 9700.972656 69.031319 4997.458008 69.03421 232119.203125 69.038101 9539.43457 70.06601 10150.041016 72.045128 10978.060547 72.081543 26626.492188 74.06073 1987964.125 79.054764 12415.708984 79.775658 8658.959961 81.058357 8697.628906 82.065567 47104.488281 83.210663 8601.286133 86.060631 171783.546875 87.03347 41546.917969 87.035759 28052.548828 87.044601 6245804.0 87.055527 46805.824219 87.058739 16782.148438 96.081238 347948.90625 98.060547 26501.875 98.096786 25846.574219 99.068314 80645.101562 100.076073 954791.6875 100.083282 9037.21875 105.055161 22375.103516 106.065033 11854.106445 114.091812 99963.210938 114.12793 1465412.0 115.054649 24347.919922 117.057854 9803.342773 124.07576 2858764.25 125.060043 20376.414062 128.081818 12767.641602 130.064697 20742.742188 131.073135 31681.607422 132.081192 83452.179688 133.065277 9953.891602 133.30687 9417.737305 142.032791 8184.086426 142.043152 18861.136719 142.056229 24157.927734 142.062912 96179.804688 142.067505 49808.152344 142.086166 14947920.0 142.10434 122372.109375 142.109039 123398.15625 142.115738 42553.09375 142.122635 28775.203125 142.13501 17893.849609 143.072937 13277.379883 144.068832 13631.277344 144.080582 533200.6875 145.051331 12128.195312 160.075958 1905796.75 160.096512 4027520.75 160.118546 31754.947266 160.132629 361883.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352673 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(9)5-8-4-2-3-7(10)11/h8H,2-5H2,1H3,(H,10,11) INCHIAUX=VHFCEORTJBYPLT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352673 SCANS=9646 56.050011 1783.162598 68.049591 6657.164062 68.367157 1955.174316 72.081253 2525.430176 74.06002 7765.159668 84.080566 1922.229126 86.060379 3547.808594 87.044533 15629.02832 90.976784 3006.337891 91.980339 2455.241455 92.553757 5166.887207 96.074944 3721.675049 96.081169 84608.820312 100.075821 2228.574219 102.054947 3063.345947 114.037216 2516.61499 114.055054 3335.032959 114.075058 8930.708984 114.09156 1335898.625 114.104248 7074.231934 114.108269 9205.741211 114.1278 55175.914062 115.054443 5537.16748 116.070251 2329.281738 117.057327 3161.333008 118.049469 2004.81604 124.076057 6728.909668 132.080566 21822.046875 132.102692 3563.34375 133.065567 3270.69458 142.066238 3231.505615 142.086121 88297.476562 143.073624 2800.301758 160.047363 7820.533691 160.055756 10274.202148 160.06279 18242.494141 160.076706 398184.53125 160.096588 2090091.625 160.131958 33252.332031 160.153961 2598.445068 END IONS BEGIN IONS TITLE=CCMSLIB00016352674 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(5-9)8-4-2-3-7(10)11/h5-6,8H,2-4H2,1H3,(H,10,11) INCHIAUX=MHQIOTDSFGSTON-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352674 SCANS=9647 56.05035 9476.02832 57.070549 2103.172363 58.065929 7972.647461 69.03421 24614.595703 70.326828 2348.095947 72.081497 4891.978027 72.805153 2118.077637 74.060738 234991.421875 74.066818 3699.671143 74.097023 6199.014648 82.065804 5855.243652 82.337357 2181.962158 86.060654 41337.136719 87.044594 709065.9375 92.549919 7688.386719 92.555817 4867.033203 96.081161 39826.949219 98.060318 3053.999023 99.068359 8723.799805 100.069458 4784.724121 100.07608 104618.460938 104.070801 6224.400879 105.055298 3946.921143 105.070107 15069.34375 114.091522 8357.129883 114.121834 9578.383789 114.127937 475151.46875 121.023819 3321.65332 124.075783 344877.625 126.091476 6224.37207 128.33847 2390.370605 132.081421 3841.346924 142.063156 10615.930664 142.068207 8640.039062 142.086166 1641238.625 142.109192 10150.429688 142.122757 16030.40332 160.043945 2929.731445 160.077377 41078.234375 160.096649 537350.0625 160.118637 6266.402344 160.13298 313274.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352675 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(5-9)8-4-2-3-7(10)11/h5-6,8H,2-4H2,1H3,(H,10,11) INCHIAUX=MHQIOTDSFGSTON-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352675 SCANS=9648 55.828442 1568.284668 56.05043 6637.249023 57.070801 8879.069336 58.06599 7590.766602 59.050041 2325.145508 62.733212 1698.130371 67.398827 1790.209961 69.034142 14296.582031 72.081528 12343.598633 73.432678 1826.390625 74.060768 90082.40625 74.097153 11158.06543 82.065712 2384.936768 86.060638 137827.15625 87.044617 391646.71875 92.065323 2241.291504 92.551659 4678.491211 96.081291 18273.257812 97.202393 1766.290039 98.096863 3561.017822 99.055847 3257.230713 99.068657 2545.542725 100.07608 49452.003906 101.06012 39677.363281 104.070923 35982.53125 105.055122 2461.446289 105.070297 7222.79541 114.091667 7241.396973 114.127968 313451.65625 115.086899 5459.753418 118.086517 9915.467773 124.066528 4757.865723 124.075798 144311.515625 128.071915 3324.55127 128.081879 171033.734375 128.095917 3008.818848 130.060806 9926.274414 132.082382 2653.360107 132.103561 2387.479004 133.084015 2354.717773 142.086212 686278.625 142.109222 3311.037354 142.12236 23008.505859 142.157944 2189.733154 143.082092 2631.000732 145.084595 3887.331543 151.329117 2443.049805 160.076797 50782.640625 160.096558 257738.1875 160.108566 86797.960938 160.133011 505837.34375 160.169327 7990.971191 END IONS BEGIN IONS TITLE=CCMSLIB00016352676 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(5-9)8-4-2-3-7(10)11/h5-6,8H,2-4H2,1H3,(H,10,11) INCHIAUX=MHQIOTDSFGSTON-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352676 SCANS=9649 50.524761 6455.314941 56.050362 90054.773438 57.034401 12392.597656 58.065929 32982.183594 60.654621 8127.384277 68.050529 9700.972656 69.031319 4997.458008 69.03421 232119.203125 69.038101 9539.43457 70.06601 10150.041016 72.045128 10978.060547 72.081543 26626.492188 74.06073 1987964.125 79.054764 12415.708984 79.775658 8658.959961 81.058357 8697.628906 82.065567 47104.488281 83.210663 8601.286133 86.060631 171783.546875 87.03347 41546.917969 87.035759 28052.548828 87.044601 6245804.0 87.055527 46805.824219 87.058739 16782.148438 96.081238 347948.90625 98.060547 26501.875 98.096786 25846.574219 99.068314 80645.101562 100.076073 954791.6875 100.083282 9037.21875 105.055161 22375.103516 106.065033 11854.106445 114.091812 99963.210938 114.12793 1465412.0 115.054649 24347.919922 117.057854 9803.342773 124.07576 2858764.25 125.060043 20376.414062 128.081818 12767.641602 130.064697 20742.742188 131.073135 31681.607422 132.081192 83452.179688 133.065277 9953.891602 133.30687 9417.737305 142.032791 8184.086426 142.043152 18861.136719 142.056229 24157.927734 142.062912 96179.804688 142.067505 49808.152344 142.086166 14947920.0 142.10434 122372.109375 142.109039 123398.15625 142.115738 42553.09375 142.122635 28775.203125 142.13501 17893.849609 143.072937 13277.379883 144.068832 13631.277344 144.080582 533200.6875 145.051331 12128.195312 160.075958 1905796.75 160.096512 4027520.75 160.118546 31754.947266 160.132629 361883.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352677 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCC(=O)O INCHI=InChI=1S/C7H13NO3/c1-6(5-9)8-4-2-3-7(10)11/h5-6,8H,2-4H2,1H3,(H,10,11) INCHIAUX=MHQIOTDSFGSTON-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352677 SCANS=9650 56.050011 1783.162598 68.049591 6657.164062 68.367157 1955.174316 72.081253 2525.430176 74.06002 7765.159668 84.080566 1922.229126 86.060379 3547.808594 87.044533 15629.02832 90.976784 3006.337891 91.980339 2455.241455 92.553757 5166.887207 96.074944 3721.675049 96.081169 84608.820312 100.075821 2228.574219 102.054947 3063.345947 114.037216 2516.61499 114.055054 3335.032959 114.075058 8930.708984 114.09156 1335898.625 114.104248 7074.231934 114.108269 9205.741211 114.1278 55175.914062 115.054443 5537.16748 116.070251 2329.281738 117.057327 3161.333008 118.049469 2004.81604 124.076057 6728.909668 132.080566 21822.046875 132.102692 3563.34375 133.065567 3270.69458 142.066238 3231.505615 142.086121 88297.476562 143.073624 2800.301758 160.047363 7820.533691 160.055756 10274.202148 160.06279 18242.494141 160.076706 398184.53125 160.096588 2090091.625 160.131958 33252.332031 160.153961 2598.445068 END IONS BEGIN IONS TITLE=CCMSLIB00016352678 PEPMASS=168.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-7(12)4-9-3-2-8-5-10-6-11-8/h5-6,9H,2-4H2,1H3,(H,10,11) INCHIAUX=ZCHVRZNFMPYQIB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352678 SCANS=9651 58.065979 26673.322266 68.050163 19381.349609 71.982727 76555.804688 74.060753 268176.09375 83.060959 950484.625 86.015427 108222.960938 86.0606 126076.625 86.096916 66713.179688 92.195297 7900.243164 92.549179 15605.998047 92.554466 16770.863281 95.060806 2240101.0 95.073471 12890.650391 96.068672 10336.74707 99.722717 7760.345703 107.060501 9431.588867 109.039833 19914.751953 109.076431 31949.0625 111.055527 20669.640625 112.087318 80793.03125 118.256844 8541.616211 121.076134 47967.609375 123.091927 23723.96875 132.884705 7752.535156 133.075928 37709.621094 137.059326 17253.621094 138.10257 39161.71875 150.090088 7649.826172 150.102448 367633.59375 150.114578 11536.611328 151.075302 13219.81543 151.086472 77523.554688 157.204758 8130.749023 166.132767 10036.59375 168.068069 13395.246094 168.073608 13667.670898 168.082947 35897.175781 168.11293 5620117.0 168.138428 25580.921875 168.149292 616802.0 183.224045 7610.608398 END IONS BEGIN IONS TITLE=CCMSLIB00016352679 PEPMASS=168.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-7(12)4-9-3-2-8-5-10-6-11-8/h5-6,9H,2-4H2,1H3,(H,10,11) INCHIAUX=ZCHVRZNFMPYQIB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352679 SCANS=9652 52.76202 6629.320801 58.065891 27920.708984 63.180119 8246.943359 68.050163 14542.702148 69.051987 7163.674805 71.982681 47543.652344 74.060768 162992.921875 75.582481 8425.969727 82.053146 7381.584961 83.060966 665603.5625 86.015457 55400.992188 86.060608 70468.078125 86.096916 41306.023438 92.553047 19709.933594 92.634598 7869.234863 95.060837 1567612.75 95.414978 8625.820312 96.068916 15632.178711 109.076111 35825.933594 111.055206 13541.051758 112.087097 41641.171875 120.216843 8557.939453 121.076073 45806.664062 123.091614 23747.832031 124.075661 9778.154297 133.075714 14270.108398 137.059464 27160.875 138.10257 21259.169922 138.726471 7588.099121 150.102509 247539.859375 151.075714 14840.300781 151.086395 99414.039062 168.06929 86896.5 168.08371 14713.442383 168.112976 4169054.5 168.138397 18029.5625 168.149323 429677.875 168.160156 10561.774414 168.164276 13058.236328 180.499634 9114.514648 END IONS BEGIN IONS TITLE=CCMSLIB00016352680 PEPMASS=168.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-7(12)4-9-3-2-8-5-10-6-11-8/h5-6,9H,2-4H2,1H3,(H,10,11) INCHIAUX=ZCHVRZNFMPYQIB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352680 SCANS=9653 58.06596 185961.625 68.050194 139620.015625 74.060738 1824275.625 74.064934 95278.1875 74.318199 52263.71875 80.678452 40107.960938 82.053123 41768.765625 82.060387 61463.382812 82.065582 64323.359375 83.055763 103978.375 83.060959 7044684.0 86.060539 1064972.375 92.549133 58094.304688 92.554092 97540.578125 95.056053 256432.625 95.060806 15607222.0 95.073349 76511.65625 96.06868 68631.664062 109.039879 84200.023438 109.076408 226611.1875 111.055588 159513.9375 121.075974 405622.78125 123.091728 194250.921875 123.423943 43982.035156 133.076202 189928.78125 138.102524 183599.796875 150.090134 66372.65625 150.102524 2553031.25 150.114914 81885.757812 151.086365 338914.25 168.075394 84189.765625 168.083023 269676.28125 168.11293 41274516.0 168.142899 245002.171875 174.221878 52802.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016352681 PEPMASS=168.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-7(5-12)10-3-2-8-4-9-6-11-8/h4-7,10H,2-3H2,1H3,(H,9,11) INCHIAUX=PMGAMZJEFOGZHA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352681 SCANS=9654 58.065979 26673.322266 68.050163 19381.349609 71.982727 76555.804688 74.060753 268176.09375 83.060959 950484.625 86.015427 108222.960938 86.0606 126076.625 86.096916 66713.179688 92.195297 7900.243164 92.549179 15605.998047 92.554466 16770.863281 95.060806 2240101.0 95.073471 12890.650391 96.068672 10336.74707 99.722717 7760.345703 107.060501 9431.588867 109.039833 19914.751953 109.076431 31949.0625 111.055527 20669.640625 112.087318 80793.03125 118.256844 8541.616211 121.076134 47967.609375 123.091927 23723.96875 132.884705 7752.535156 133.075928 37709.621094 137.059326 17253.621094 138.10257 39161.71875 150.090088 7649.826172 150.102448 367633.59375 150.114578 11536.611328 151.075302 13219.81543 151.086472 77523.554688 157.204758 8130.749023 166.132767 10036.59375 168.068069 13395.246094 168.073608 13667.670898 168.082947 35897.175781 168.11293 5620117.0 168.138428 25580.921875 168.149292 616802.0 183.224045 7610.608398 END IONS BEGIN IONS TITLE=CCMSLIB00016352682 PEPMASS=168.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-7(5-12)10-3-2-8-4-9-6-11-8/h4-7,10H,2-3H2,1H3,(H,9,11) INCHIAUX=PMGAMZJEFOGZHA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352682 SCANS=9655 52.76202 6629.320801 58.065891 27920.708984 63.180119 8246.943359 68.050163 14542.702148 69.051987 7163.674805 71.982681 47543.652344 74.060768 162992.921875 75.582481 8425.969727 82.053146 7381.584961 83.060966 665603.5625 86.015457 55400.992188 86.060608 70468.078125 86.096916 41306.023438 92.553047 19709.933594 92.634598 7869.234863 95.060837 1567612.75 95.414978 8625.820312 96.068916 15632.178711 109.076111 35825.933594 111.055206 13541.051758 112.087097 41641.171875 120.216843 8557.939453 121.076073 45806.664062 123.091614 23747.832031 124.075661 9778.154297 133.075714 14270.108398 137.059464 27160.875 138.10257 21259.169922 138.726471 7588.099121 150.102509 247539.859375 151.075714 14840.300781 151.086395 99414.039062 168.06929 86896.5 168.08371 14713.442383 168.112976 4169054.5 168.138397 18029.5625 168.149323 429677.875 168.160156 10561.774414 168.164276 13058.236328 180.499634 9114.514648 END IONS BEGIN IONS TITLE=CCMSLIB00016352683 PEPMASS=168.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H13N3O/c1-7(5-12)10-3-2-8-4-9-6-11-8/h4-7,10H,2-3H2,1H3,(H,9,11) INCHIAUX=PMGAMZJEFOGZHA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352683 SCANS=9656 58.06596 185961.625 68.050194 139620.015625 74.060738 1824275.625 74.064934 95278.1875 74.318199 52263.71875 80.678452 40107.960938 82.053123 41768.765625 82.060387 61463.382812 82.065582 64323.359375 83.055763 103978.375 83.060959 7044684.0 86.060539 1064972.375 92.549133 58094.304688 92.554092 97540.578125 95.056053 256432.625 95.060806 15607222.0 95.073349 76511.65625 96.06868 68631.664062 109.039879 84200.023438 109.076408 226611.1875 111.055588 159513.9375 121.075974 405622.78125 123.091728 194250.921875 123.423943 43982.035156 133.076202 189928.78125 138.102524 183599.796875 150.090134 66372.65625 150.102524 2553031.25 150.114914 81885.757812 151.086365 338914.25 168.075394 84189.765625 168.083023 269676.28125 168.11293 41274516.0 168.142899 245002.171875 174.221878 52802.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016352684 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(6-15)14-8(9(16)17)4-2-3-5-13-10(11)12/h6-8,14H,2-5H2,1H3,(H,16,17)(H4,11,12,13)/t7?,8-/m0/s1 INCHIAUX=RTLCHLNQCBZUAY-MQWKRIRWSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352684 SCANS=9657 54.771999 1620.513306 55.811871 1474.296021 56.41428 1761.806885 60.056381 7711.812012 69.070534 3963.494385 73.0644 2547.046875 74.060547 5673.811035 76.461113 1771.341431 79.029839 1980.871704 84.081352 55447.222656 86.060333 3669.991943 86.0718 4437.373047 86.09687 36441.785156 92.08432 2803.359131 92.550774 3670.432617 98.096748 3252.976807 99.055817 20688.177734 99.092072 3419.185303 103.123398 2404.340332 104.070679 6259.496582 105.070267 21374.498047 106.073502 2208.468994 110.09668 2324.218018 111.055847 3261.341553 111.091942 18231.373047 112.112312 11244.984375 113.506149 2136.024658 114.102753 43068.675781 115.086647 2633.043701 116.081917 3081.323975 118.065193 3440.302002 122.096687 3376.525879 124.112083 9031.357422 125.107719 2506.190186 126.091316 7132.952148 126.102371 10645.517578 128.11821 90090.921875 130.134232 2350.924561 140.037582 2465.559082 140.106873 7374.608398 141.138504 7937.410156 142.122528 244710.09375 143.117661 9926.463867 144.112976 48948.769531 154.133514 6559.928223 159.14859 9701.694336 162.12735 10378.866211 163.023102 2890.112061 166.13356 24546.107422 167.117554 14162.164062 168.138229 39089.324219 171.16011 8350.283203 172.107437 4228.165039 175.631012 31572.587891 176.132553 5386.833008 177.833099 2175.473877 183.161285 2345.497803 184.14418 159657.03125 189.134933 20797.677734 201.131287 2553.881348 201.170715 351987.4375 204.111038 2762.682129 214.395294 2258.149902 227.186386 62719.117188 245.126083 12599.553711 245.161789 87785.992188 245.198868 9799.521484 245.228867 4747.517578 246.19194 6044.924805 END IONS BEGIN IONS TITLE=CCMSLIB00016352685 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(6-15)14-8(9(16)17)4-2-3-5-13-10(11)12/h6-8,14H,2-5H2,1H3,(H,16,17)(H4,11,12,13)/t7?,8-/m0/s1 INCHIAUX=RTLCHLNQCBZUAY-MQWKRIRWSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352685 SCANS=9658 55.029999 2500.45459 56.795811 4483.384766 57.107811 2173.163086 58.14867 2003.025146 60.056499 9707.042969 61.298389 3565.860352 69.070717 5376.375488 70.065857 28528.894531 70.969383 2345.334473 72.056427 3054.548096 72.077454 3160.095459 72.081497 76948.390625 72.08477 2634.898682 73.064651 3429.468262 74.060738 11011.893555 77.28376 2108.191406 77.657623 2218.745605 84.076889 1527.647339 84.081367 111655.585938 85.064949 3808.704102 86.06057 7678.883301 86.071877 10444.0 86.097023 55959.027344 90.977081 8183.328613 92.551422 14768.65625 93.73188 2546.63208 97.076523 68113.476562 98.096893 4782.586914 99.055801 27239.337891 99.092171 9878.780273 100.087181 3800.898193 101.095161 9012.820312 103.123016 3222.978271 109.07621 3455.970215 110.097298 6561.34082 111.056038 5217.139648 111.091988 30045.230469 112.087173 38652.617188 112.112244 16346.745117 114.081787 4543.990234 114.086037 14600.597656 114.102814 2323554.5 114.133873 3757.205078 124.112343 11996.794922 126.091568 28191.457031 126.102722 27902.521484 127.086571 14901.507812 127.973793 2456.9729 128.10759 10266.083984 128.118164 133533.0625 129.125626 2713.140381 130.122757 8076.171875 139.099609 3995.331055 140.106796 74782.820312 140.116806 5900.817871 141.138702 10272.84082 142.122574 384135.09375 143.117859 14009.851562 144.103165 4128.609863 144.113007 208094.59375 152.118073 4442.733398 154.133148 7603.802246 158.963989 4076.624756 159.14917 17630.53125 166.133743 46383.75 167.117813 20762.410156 168.108658 4191.153809 168.138123 768693.5 171.160248 15039.9375 173.115997 5026.270996 182.12851 14201.297852 183.204666 2682.930176 184.131393 3257.365234 184.144241 223012.078125 185.128281 12581.362305 185.142227 6582.983887 185.162979 2919.677246 186.112976 23578.515625 186.148636 242955.375 201.170761 497761.875 201.20932 3798.224854 204.110611 9325.041016 205.000641 2810.76001 210.124451 5624.482422 210.160019 12808.714844 227.126389 4130.385742 227.140198 12047.514648 227.186295 1667086.125 227.223404 8575.703125 227.233307 12233.666016 228.134262 41192.039062 228.16951 15038.805664 245.160507 470185.8125 245.196945 1378990.75 245.248474 6931.532715 245.263535 4865.991699 END IONS BEGIN IONS TITLE=CCMSLIB00016352686 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(15)6-14-10(12)13-5-3-2-4-8(11)9(16)17/h8H,2-6,11H2,1H3,(H,16,17)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=SQWPWNILSHATMX-QMMMGPOBSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352686 SCANS=9659 54.771999 1620.513306 55.811871 1474.296021 56.41428 1761.806885 60.056381 7711.812012 69.070534 3963.494385 73.0644 2547.046875 74.060547 5673.811035 76.461113 1771.341431 79.029839 1980.871704 84.081352 55447.222656 86.060333 3669.991943 86.0718 4437.373047 86.09687 36441.785156 92.08432 2803.359131 92.550774 3670.432617 98.096748 3252.976807 99.055817 20688.177734 99.092072 3419.185303 103.123398 2404.340332 104.070679 6259.496582 105.070267 21374.498047 106.073502 2208.468994 110.09668 2324.218018 111.055847 3261.341553 111.091942 18231.373047 112.112312 11244.984375 113.506149 2136.024658 114.102753 43068.675781 115.086647 2633.043701 116.081917 3081.323975 118.065193 3440.302002 122.096687 3376.525879 124.112083 9031.357422 125.107719 2506.190186 126.091316 7132.952148 126.102371 10645.517578 128.11821 90090.921875 130.134232 2350.924561 140.037582 2465.559082 140.106873 7374.608398 141.138504 7937.410156 142.122528 244710.09375 143.117661 9926.463867 144.112976 48948.769531 154.133514 6559.928223 159.14859 9701.694336 162.12735 10378.866211 163.023102 2890.112061 166.13356 24546.107422 167.117554 14162.164062 168.138229 39089.324219 171.16011 8350.283203 172.107437 4228.165039 175.631012 31572.587891 176.132553 5386.833008 177.833099 2175.473877 183.161285 2345.497803 184.14418 159657.03125 189.134933 20797.677734 201.131287 2553.881348 201.170715 351987.4375 204.111038 2762.682129 214.395294 2258.149902 227.186386 62719.117188 245.126083 12599.553711 245.161789 87785.992188 245.198868 9799.521484 245.228867 4747.517578 246.19194 6044.924805 END IONS BEGIN IONS TITLE=CCMSLIB00016352687 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(15)6-14-10(12)13-5-3-2-4-8(11)9(16)17/h8H,2-6,11H2,1H3,(H,16,17)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=SQWPWNILSHATMX-QMMMGPOBSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352687 SCANS=9660 55.029999 2500.45459 56.795811 4483.384766 57.107811 2173.163086 58.14867 2003.025146 60.056499 9707.042969 61.298389 3565.860352 69.070717 5376.375488 70.065857 28528.894531 70.969383 2345.334473 72.056427 3054.548096 72.077454 3160.095459 72.081497 76948.390625 72.08477 2634.898682 73.064651 3429.468262 74.060738 11011.893555 77.28376 2108.191406 77.657623 2218.745605 84.076889 1527.647339 84.081367 111655.585938 85.064949 3808.704102 86.06057 7678.883301 86.071877 10444.0 86.097023 55959.027344 90.977081 8183.328613 92.551422 14768.65625 93.73188 2546.63208 97.076523 68113.476562 98.096893 4782.586914 99.055801 27239.337891 99.092171 9878.780273 100.087181 3800.898193 101.095161 9012.820312 103.123016 3222.978271 109.07621 3455.970215 110.097298 6561.34082 111.056038 5217.139648 111.091988 30045.230469 112.087173 38652.617188 112.112244 16346.745117 114.081787 4543.990234 114.086037 14600.597656 114.102814 2323554.5 114.133873 3757.205078 124.112343 11996.794922 126.091568 28191.457031 126.102722 27902.521484 127.086571 14901.507812 127.973793 2456.9729 128.10759 10266.083984 128.118164 133533.0625 129.125626 2713.140381 130.122757 8076.171875 139.099609 3995.331055 140.106796 74782.820312 140.116806 5900.817871 141.138702 10272.84082 142.122574 384135.09375 143.117859 14009.851562 144.103165 4128.609863 144.113007 208094.59375 152.118073 4442.733398 154.133148 7603.802246 158.963989 4076.624756 159.14917 17630.53125 166.133743 46383.75 167.117813 20762.410156 168.108658 4191.153809 168.138123 768693.5 171.160248 15039.9375 173.115997 5026.270996 182.12851 14201.297852 183.204666 2682.930176 184.131393 3257.365234 184.144241 223012.078125 185.128281 12581.362305 185.142227 6582.983887 185.162979 2919.677246 186.112976 23578.515625 186.148636 242955.375 201.170761 497761.875 201.20932 3798.224854 204.110611 9325.041016 205.000641 2810.76001 210.124451 5624.482422 210.160019 12808.714844 227.126389 4130.385742 227.140198 12047.514648 227.186295 1667086.125 227.223404 8575.703125 227.233307 12233.666016 228.134262 41192.039062 228.16951 15038.805664 245.160507 470185.8125 245.196945 1378990.75 245.248474 6931.532715 245.263535 4865.991699 END IONS BEGIN IONS TITLE=CCMSLIB00016352688 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(6-15)14-10(12)13-5-3-2-4-8(11)9(16)17/h6-8H,2-5,11H2,1H3,(H,16,17)(H3,12,13,14)/t7?,8-/m0/s1 INCHIAUX=NJNJXMHHKHMOKH-MQWKRIRWSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352688 SCANS=9661 54.771999 1620.513306 55.811871 1474.296021 56.41428 1761.806885 60.056381 7711.812012 69.070534 3963.494385 73.0644 2547.046875 74.060547 5673.811035 76.461113 1771.341431 79.029839 1980.871704 84.081352 55447.222656 86.060333 3669.991943 86.0718 4437.373047 86.09687 36441.785156 92.08432 2803.359131 92.550774 3670.432617 98.096748 3252.976807 99.055817 20688.177734 99.092072 3419.185303 103.123398 2404.340332 104.070679 6259.496582 105.070267 21374.498047 106.073502 2208.468994 110.09668 2324.218018 111.055847 3261.341553 111.091942 18231.373047 112.112312 11244.984375 113.506149 2136.024658 114.102753 43068.675781 115.086647 2633.043701 116.081917 3081.323975 118.065193 3440.302002 122.096687 3376.525879 124.112083 9031.357422 125.107719 2506.190186 126.091316 7132.952148 126.102371 10645.517578 128.11821 90090.921875 130.134232 2350.924561 140.037582 2465.559082 140.106873 7374.608398 141.138504 7937.410156 142.122528 244710.09375 143.117661 9926.463867 144.112976 48948.769531 154.133514 6559.928223 159.14859 9701.694336 162.12735 10378.866211 163.023102 2890.112061 166.13356 24546.107422 167.117554 14162.164062 168.138229 39089.324219 171.16011 8350.283203 172.107437 4228.165039 175.631012 31572.587891 176.132553 5386.833008 177.833099 2175.473877 183.161285 2345.497803 184.14418 159657.03125 189.134933 20797.677734 201.131287 2553.881348 201.170715 351987.4375 204.111038 2762.682129 214.395294 2258.149902 227.186386 62719.117188 245.126083 12599.553711 245.161789 87785.992188 245.198868 9799.521484 245.228867 4747.517578 246.19194 6044.924805 END IONS BEGIN IONS TITLE=CCMSLIB00016352689 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(6-15)14-10(12)13-5-3-2-4-8(11)9(16)17/h6-8H,2-5,11H2,1H3,(H,16,17)(H3,12,13,14)/t7?,8-/m0/s1 INCHIAUX=NJNJXMHHKHMOKH-MQWKRIRWSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352689 SCANS=9662 55.029999 2500.45459 56.795811 4483.384766 57.107811 2173.163086 58.14867 2003.025146 60.056499 9707.042969 61.298389 3565.860352 69.070717 5376.375488 70.065857 28528.894531 70.969383 2345.334473 72.056427 3054.548096 72.077454 3160.095459 72.081497 76948.390625 72.08477 2634.898682 73.064651 3429.468262 74.060738 11011.893555 77.28376 2108.191406 77.657623 2218.745605 84.076889 1527.647339 84.081367 111655.585938 85.064949 3808.704102 86.06057 7678.883301 86.071877 10444.0 86.097023 55959.027344 90.977081 8183.328613 92.551422 14768.65625 93.73188 2546.63208 97.076523 68113.476562 98.096893 4782.586914 99.055801 27239.337891 99.092171 9878.780273 100.087181 3800.898193 101.095161 9012.820312 103.123016 3222.978271 109.07621 3455.970215 110.097298 6561.34082 111.056038 5217.139648 111.091988 30045.230469 112.087173 38652.617188 112.112244 16346.745117 114.081787 4543.990234 114.086037 14600.597656 114.102814 2323554.5 114.133873 3757.205078 124.112343 11996.794922 126.091568 28191.457031 126.102722 27902.521484 127.086571 14901.507812 127.973793 2456.9729 128.10759 10266.083984 128.118164 133533.0625 129.125626 2713.140381 130.122757 8076.171875 139.099609 3995.331055 140.106796 74782.820312 140.116806 5900.817871 141.138702 10272.84082 142.122574 384135.09375 143.117859 14009.851562 144.103165 4128.609863 144.113007 208094.59375 152.118073 4442.733398 154.133148 7603.802246 158.963989 4076.624756 159.14917 17630.53125 166.133743 46383.75 167.117813 20762.410156 168.108658 4191.153809 168.138123 768693.5 171.160248 15039.9375 173.115997 5026.270996 182.12851 14201.297852 183.204666 2682.930176 184.131393 3257.365234 184.144241 223012.078125 185.128281 12581.362305 185.142227 6582.983887 185.162979 2919.677246 186.112976 23578.515625 186.148636 242955.375 201.170761 497761.875 201.20932 3798.224854 204.110611 9325.041016 205.000641 2810.76001 210.124451 5624.482422 210.160019 12808.714844 227.126389 4130.385742 227.140198 12047.514648 227.186295 1667086.125 227.223404 8575.703125 227.233307 12233.666016 228.134262 41192.039062 228.16951 15038.805664 245.160507 470185.8125 245.196945 1378990.75 245.248474 6931.532715 245.263535 4865.991699 END IONS BEGIN IONS TITLE=CCMSLIB00016352690 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(15)6-14-8(9(16)17)4-2-3-5-13-10(11)12/h8,14H,2-6H2,1H3,(H,16,17)(H4,11,12,13)/t8-/m0/s1 INCHIAUX=QJHJWDJPTTXCBH-QMMMGPOBSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352690 SCANS=9663 54.771999 1620.513306 55.811871 1474.296021 56.41428 1761.806885 60.056381 7711.812012 69.070534 3963.494385 73.0644 2547.046875 74.060547 5673.811035 76.461113 1771.341431 79.029839 1980.871704 84.081352 55447.222656 86.060333 3669.991943 86.0718 4437.373047 86.09687 36441.785156 92.08432 2803.359131 92.550774 3670.432617 98.096748 3252.976807 99.055817 20688.177734 99.092072 3419.185303 103.123398 2404.340332 104.070679 6259.496582 105.070267 21374.498047 106.073502 2208.468994 110.09668 2324.218018 111.055847 3261.341553 111.091942 18231.373047 112.112312 11244.984375 113.506149 2136.024658 114.102753 43068.675781 115.086647 2633.043701 116.081917 3081.323975 118.065193 3440.302002 122.096687 3376.525879 124.112083 9031.357422 125.107719 2506.190186 126.091316 7132.952148 126.102371 10645.517578 128.11821 90090.921875 130.134232 2350.924561 140.037582 2465.559082 140.106873 7374.608398 141.138504 7937.410156 142.122528 244710.09375 143.117661 9926.463867 144.112976 48948.769531 154.133514 6559.928223 159.14859 9701.694336 162.12735 10378.866211 163.023102 2890.112061 166.13356 24546.107422 167.117554 14162.164062 168.138229 39089.324219 171.16011 8350.283203 172.107437 4228.165039 175.631012 31572.587891 176.132553 5386.833008 177.833099 2175.473877 183.161285 2345.497803 184.14418 159657.03125 189.134933 20797.677734 201.131287 2553.881348 201.170715 351987.4375 204.111038 2762.682129 214.395294 2258.149902 227.186386 62719.117188 245.126083 12599.553711 245.161789 87785.992188 245.198868 9799.521484 245.228867 4747.517578 246.19194 6044.924805 END IONS BEGIN IONS TITLE=CCMSLIB00016352691 PEPMASS=245.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H20N4O3/c1-7(15)6-14-8(9(16)17)4-2-3-5-13-10(11)12/h8,14H,2-6H2,1H3,(H,16,17)(H4,11,12,13)/t8-/m0/s1 INCHIAUX=QJHJWDJPTTXCBH-QMMMGPOBSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352691 SCANS=9664 55.029999 2500.45459 56.795811 4483.384766 57.107811 2173.163086 58.14867 2003.025146 60.056499 9707.042969 61.298389 3565.860352 69.070717 5376.375488 70.065857 28528.894531 70.969383 2345.334473 72.056427 3054.548096 72.077454 3160.095459 72.081497 76948.390625 72.08477 2634.898682 73.064651 3429.468262 74.060738 11011.893555 77.28376 2108.191406 77.657623 2218.745605 84.076889 1527.647339 84.081367 111655.585938 85.064949 3808.704102 86.06057 7678.883301 86.071877 10444.0 86.097023 55959.027344 90.977081 8183.328613 92.551422 14768.65625 93.73188 2546.63208 97.076523 68113.476562 98.096893 4782.586914 99.055801 27239.337891 99.092171 9878.780273 100.087181 3800.898193 101.095161 9012.820312 103.123016 3222.978271 109.07621 3455.970215 110.097298 6561.34082 111.056038 5217.139648 111.091988 30045.230469 112.087173 38652.617188 112.112244 16346.745117 114.081787 4543.990234 114.086037 14600.597656 114.102814 2323554.5 114.133873 3757.205078 124.112343 11996.794922 126.091568 28191.457031 126.102722 27902.521484 127.086571 14901.507812 127.973793 2456.9729 128.10759 10266.083984 128.118164 133533.0625 129.125626 2713.140381 130.122757 8076.171875 139.099609 3995.331055 140.106796 74782.820312 140.116806 5900.817871 141.138702 10272.84082 142.122574 384135.09375 143.117859 14009.851562 144.103165 4128.609863 144.113007 208094.59375 152.118073 4442.733398 154.133148 7603.802246 158.963989 4076.624756 159.14917 17630.53125 166.133743 46383.75 167.117813 20762.410156 168.108658 4191.153809 168.138123 768693.5 171.160248 15039.9375 173.115997 5026.270996 182.12851 14201.297852 183.204666 2682.930176 184.131393 3257.365234 184.144241 223012.078125 185.128281 12581.362305 185.142227 6582.983887 185.162979 2919.677246 186.112976 23578.515625 186.148636 242955.375 201.170761 497761.875 201.20932 3798.224854 204.110611 9325.041016 205.000641 2810.76001 210.124451 5624.482422 210.160019 12808.714844 227.126389 4130.385742 227.140198 12047.514648 227.186295 1667086.125 227.223404 8575.703125 227.233307 12233.666016 228.134262 41192.039062 228.16951 15038.805664 245.160507 470185.8125 245.196945 1378990.75 245.248474 6931.532715 245.263535 4865.991699 END IONS BEGIN IONS TITLE=CCMSLIB00016352692 PEPMASS=188.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H13NO4/c1-5(10)3-9-4-6(11)2-7(9)8(12)13/h6-7,11H,2-4H2,1H3,(H,12,13) INCHIAUX=UPYQTNPYIJRNHV-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352692 SCANS=9665 52.714199 1807.426758 55.04277 4873.056641 55.917671 1829.753174 57.032021 2903.518066 65.185532 2123.418945 68.050392 2875.036377 72.08152 2745.445557 74.060753 2666.390625 82.065727 9738.030273 86.060623 6458.896973 86.096916 2472.799561 92.551338 5687.700684 96.081238 9502.316406 99.06839 6168.425293 111.104927 3061.673096 114.091476 49762.726562 114.127991 7386.03125 124.07576 277766.625 142.062958 18616.285156 142.067764 8304.900391 142.086166 2448462.5 142.109329 15910.914062 142.122345 100115.414062 142.158646 5139.881836 146.06015 5868.035156 160.075607 3486.631348 160.097 4377.255859 160.113419 3490.785645 160.132935 3854.7229 166.942688 2607.15918 170.080963 104157.429688 170.095886 4793.334961 170.118271 6456.163574 188.029587 3663.037598 188.091553 1101144.375 188.104874 23956.365234 188.126495 40312.464844 188.16423 9248.947266 188.198776 3104.443848 END IONS BEGIN IONS TITLE=CCMSLIB00016352693 PEPMASS=188.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H13NO4/c1-5(4-10)9-3-6(11)2-7(9)8(12)13/h4-7,11H,2-3H2,1H3,(H,12,13) INCHIAUX=ICSHSMOHINTSDV-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352693 SCANS=9666 52.714199 1807.426758 55.04277 4873.056641 55.917671 1829.753174 57.032021 2903.518066 65.185532 2123.418945 68.050392 2875.036377 72.08152 2745.445557 74.060753 2666.390625 82.065727 9738.030273 86.060623 6458.896973 86.096916 2472.799561 92.551338 5687.700684 96.081238 9502.316406 99.06839 6168.425293 111.104927 3061.673096 114.091476 49762.726562 114.127991 7386.03125 124.07576 277766.625 142.062958 18616.285156 142.067764 8304.900391 142.086166 2448462.5 142.109329 15910.914062 142.122345 100115.414062 142.158646 5139.881836 146.06015 5868.035156 160.075607 3486.631348 160.097 4377.255859 160.113419 3490.785645 160.132935 3854.7229 166.942688 2607.15918 170.080963 104157.429688 170.095886 4793.334961 170.118271 6456.163574 188.029587 3663.037598 188.091553 1101144.375 188.104874 23956.365234 188.126495 40312.464844 188.16423 9248.947266 188.198776 3104.443848 END IONS BEGIN IONS TITLE=CCMSLIB00016352694 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(6-14)13-9(12(17)18)4-8-2-3-10(15)11(16)5-8/h2-3,5-7,9,13,15-16H,4H2,1H3,(H,17,18) INCHIAUX=ICXQLTOZEGNINS-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352694 SCANS=9667 52.023609 4730.104004 56.050541 4705.368652 62.982639 8915.109375 65.039886 3045.381348 69.466721 2388.895996 73.05275 2436.630127 74.060753 129628.390625 74.064873 6629.028809 84.045097 3292.394043 91.054977 10246.273438 92.55085 8907.541016 100.076263 3686.210205 105.070053 6458.387207 107.0495 23178.470703 111.044434 23316.759766 117.070053 192473.84375 119.049667 3928.504883 121.065292 7509.467285 122.994911 2774.703125 123.044632 11834.631836 130.05011 5302.109863 131.04892 8317.438477 132.044312 14123.324219 134.117691 4727.073242 135.036545 4589.488281 135.043976 263300.15625 135.054657 6152.630371 137.059784 17887.65625 139.038849 362491.3125 144.081467 9698.81543 145.06459 5504.63916 146.060272 3483.122803 146.160599 2712.693604 149.048141 2855.335938 149.059875 11653.115234 150.054779 7494.255371 151.05307 5028.378418 151.062668 256239.515625 152.07077 4550.0 161.059509 15152.602539 162.055115 7449.794434 162.0914 6230.916504 163.024841 4438.055664 163.038773 85399.382812 163.075104 8292.448242 164.070847 4010.421631 172.075531 61160.558594 172.096924 4146.106934 173.059601 10845.269531 174.052032 4580.339844 175.062012 19545.333984 181.049286 274627.09375 185.939301 3137.650635 190.086044 509593.4375 191.070587 3167.101562 208.055313 19747.03125 208.065033 11466.658203 208.096588 2811211.25 208.137482 19180.71875 208.148773 6161.730469 212.089035 11763.435547 213.092255 46298.429688 216.238022 3204.332275 236.091888 40016.078125 236.157364 6469.371582 254.044342 9383.157227 254.076401 44596.464844 254.101547 502132.6875 254.147156 6677.534668 254.169876 93151.976562 254.191315 17820.5 254.222961 5275.374023 254.282761 3857.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016352695 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(14)6-13-9(12(17)18)4-8-2-3-10(15)11(16)5-8/h2-3,5,9,13,15-16H,4,6H2,1H3,(H,17,18) INCHIAUX=CVUHEDMBDCDPNX-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352695 SCANS=9668 52.023609 4730.104004 56.050541 4705.368652 62.982639 8915.109375 65.039886 3045.381348 69.466721 2388.895996 73.05275 2436.630127 74.060753 129628.390625 74.064873 6629.028809 84.045097 3292.394043 91.054977 10246.273438 92.55085 8907.541016 100.076263 3686.210205 105.070053 6458.387207 107.0495 23178.470703 111.044434 23316.759766 117.070053 192473.84375 119.049667 3928.504883 121.065292 7509.467285 122.994911 2774.703125 123.044632 11834.631836 130.05011 5302.109863 131.04892 8317.438477 132.044312 14123.324219 134.117691 4727.073242 135.036545 4589.488281 135.043976 263300.15625 135.054657 6152.630371 137.059784 17887.65625 139.038849 362491.3125 144.081467 9698.81543 145.06459 5504.63916 146.060272 3483.122803 146.160599 2712.693604 149.048141 2855.335938 149.059875 11653.115234 150.054779 7494.255371 151.05307 5028.378418 151.062668 256239.515625 152.07077 4550.0 161.059509 15152.602539 162.055115 7449.794434 162.0914 6230.916504 163.024841 4438.055664 163.038773 85399.382812 163.075104 8292.448242 164.070847 4010.421631 172.075531 61160.558594 172.096924 4146.106934 173.059601 10845.269531 174.052032 4580.339844 175.062012 19545.333984 181.049286 274627.09375 185.939301 3137.650635 190.086044 509593.4375 191.070587 3167.101562 208.055313 19747.03125 208.065033 11466.658203 208.096588 2811211.25 208.137482 19180.71875 208.148773 6161.730469 212.089035 11763.435547 213.092255 46298.429688 216.238022 3204.332275 236.091888 40016.078125 236.157364 6469.371582 254.044342 9383.157227 254.076401 44596.464844 254.101547 502132.6875 254.147156 6677.534668 254.169876 93151.976562 254.191315 17820.5 254.222961 5275.374023 254.282761 3857.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016352696 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(2)4-8(9(12)13)10-5-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13) INCHIAUX=VOXQUQYPVJFTPM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352696 SCANS=9669 51.487541 2005.819214 56.05027 2967.462646 58.065971 42695.949219 69.070518 3171.95459 70.065811 3188.208984 72.04496 6103.260742 72.081429 3514.486572 73.052933 23035.853516 74.060577 7842.465332 82.065651 5674.835938 84.081429 27732.279297 84.32267 2227.111572 86.055473 3877.820801 86.0606 81401.226562 86.096962 55289.304688 87.044617 34346.925781 87.068443 2831.846924 90.644707 2765.418701 92.547951 2299.005615 92.552834 6861.066406 94.065407 5348.624023 95.060699 5263.755859 98.060249 11921.99707 100.076027 34775.007812 101.05999 7433.632812 102.091713 43128.09375 102.82756 2512.775391 103.095154 5227.193848 105.069847 2747.452393 112.076233 7569.616211 113.0839 4770.858398 114.055061 11365.066406 114.091629 7948.273438 114.127953 468276.5 114.144524 3245.425781 115.007378 2526.265137 117.421707 2587.252197 124.111717 13838.15332 128.05278 18708.251953 128.081345 3993.715576 128.106949 3559.186523 128.12648 9048.580078 129.102493 6430.264648 130.086349 7380.24707 132.06546 15031.708008 137.999329 2316.549316 142.086121 10332.733398 142.093018 3878.896729 142.099823 16436.574219 142.122589 2233500.75 142.141159 9568.264648 142.145767 13590.820312 142.152618 4090.062988 142.159119 8709.570312 142.171783 2468.259521 144.080521 29970.359375 144.101364 12250.386719 145.084106 85949.414062 152.107117 26056.269531 157.088516 3193.80249 160.077469 11453.049805 160.133194 31571.558594 160.152771 24156.533203 170.096588 3139.500244 170.100388 3125.811035 170.11734 148869.703125 170.190231 3415.602539 173.083344 10951.897461 188.074615 31402.878906 188.091995 12358.384766 188.107605 57966.175781 188.128433 1050466.375 188.143143 30253.994141 188.164505 21096.179688 188.183945 83541.664062 188.201172 25025.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016352697 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(2)4-8(9(12)13)10-5-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13) INCHIAUX=VOXQUQYPVJFTPM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352697 SCANS=9670 56.050282 5459.519043 57.070621 4215.599121 57.45348 2533.334717 58.065899 19178.732422 69.034081 18107.634766 70.065613 4537.807129 71.04985 11399.050781 73.052933 3765.903564 74.060562 9494.810547 82.065872 6928.746094 84.081322 120358.210938 85.084778 5040.266602 86.060539 52000.09375 86.097092 7777.077148 87.044563 853753.375 88.076187 11172.364258 94.279007 3388.488037 96.081337 5147.524902 98.0606 13369.927734 98.096802 6464.664551 100.075943 55944.65625 101.060181 12275.290039 102.077599 11375.822266 102.09166 1503642.625 110.096642 24447.720703 114.091438 15729.830078 114.12796 82155.148438 116.071251 4487.892578 122.096748 4328.017578 124.075722 46302.640625 124.112053 50605.484375 126.091301 4808.298828 126.127693 94875.640625 127.099251 4664.118652 127.123093 31788.302734 128.106934 7435.584473 128.118362 6506.269043 128.126495 84701.898438 130.06488 4717.668945 130.086258 6877.602051 131.089493 6885.211914 142.086121 633362.6875 142.122498 776273.4375 144.080658 83145.609375 144.100433 5090.776855 146.096558 9390.876953 152.106903 109506.757812 156.100983 3750.461182 159.088348 6956.528809 166.415039 3772.622803 170.117264 1342327.5 170.147186 6647.606934 170.155197 5811.671387 173.08284 13507.785156 173.096008 3688.142822 188.037735 8294.22168 188.091751 25637.941406 188.108444 140984.546875 188.12796 3656080.0 188.146317 214056.4375 188.16391 69607.195312 188.183182 22462.724609 188.201279 7352.463867 END IONS BEGIN IONS TITLE=CCMSLIB00016352698 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(2)4-8(9(12)13)10-5-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13) INCHIAUX=VOXQUQYPVJFTPM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352698 SCANS=9671 55.30983 10921.40918 56.05043 24890.619141 58.065731 47114.320312 60.570759 10843.933594 62.09359 12407.047852 68.050034 21999.396484 70.530327 13391.013672 73.052719 40677.75 82.065727 53504.082031 84.081177 14102.047852 86.055496 21454.685547 86.0606 439661.375 86.096863 58262.835938 86.544113 13367.15625 87.044342 17536.583984 92.552658 42103.566406 94.065781 15653.635742 94.787422 14553.239258 95.060417 23048.990234 100.076172 176922.78125 114.055428 20603.748047 114.127953 504589.96875 124.111893 74526.414062 126.091026 32367.958984 132.065125 31520.308594 138.994995 16033.612305 142.099731 52571.78125 142.122559 8298310.5 142.140884 48062.808594 142.145462 51103.125 160.13327 37925.894531 170.0979 190744.578125 170.116699 23287.841797 188.109009 231766.515625 188.127991 633036.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352699 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(2)4-8(9(12)13)10-7(3)5-11/h5-8,10H,4H2,1-3H3,(H,12,13) INCHIAUX=QIZLSVPXYHMHGK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352699 SCANS=9672 51.487541 2005.819214 56.05027 2967.462646 58.065971 42695.949219 69.070518 3171.95459 70.065811 3188.208984 72.04496 6103.260742 72.081429 3514.486572 73.052933 23035.853516 74.060577 7842.465332 82.065651 5674.835938 84.081429 27732.279297 84.32267 2227.111572 86.055473 3877.820801 86.0606 81401.226562 86.096962 55289.304688 87.044617 34346.925781 87.068443 2831.846924 90.644707 2765.418701 92.547951 2299.005615 92.552834 6861.066406 94.065407 5348.624023 95.060699 5263.755859 98.060249 11921.99707 100.076027 34775.007812 101.05999 7433.632812 102.091713 43128.09375 102.82756 2512.775391 103.095154 5227.193848 105.069847 2747.452393 112.076233 7569.616211 113.0839 4770.858398 114.055061 11365.066406 114.091629 7948.273438 114.127953 468276.5 114.144524 3245.425781 115.007378 2526.265137 117.421707 2587.252197 124.111717 13838.15332 128.05278 18708.251953 128.081345 3993.715576 128.106949 3559.186523 128.12648 9048.580078 129.102493 6430.264648 130.086349 7380.24707 132.06546 15031.708008 137.999329 2316.549316 142.086121 10332.733398 142.093018 3878.896729 142.099823 16436.574219 142.122589 2233500.75 142.141159 9568.264648 142.145767 13590.820312 142.152618 4090.062988 142.159119 8709.570312 142.171783 2468.259521 144.080521 29970.359375 144.101364 12250.386719 145.084106 85949.414062 152.107117 26056.269531 157.088516 3193.80249 160.077469 11453.049805 160.133194 31571.558594 160.152771 24156.533203 170.096588 3139.500244 170.100388 3125.811035 170.11734 148869.703125 170.190231 3415.602539 173.083344 10951.897461 188.074615 31402.878906 188.091995 12358.384766 188.107605 57966.175781 188.128433 1050466.375 188.143143 30253.994141 188.164505 21096.179688 188.183945 83541.664062 188.201172 25025.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016352700 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(2)4-8(9(12)13)10-7(3)5-11/h5-8,10H,4H2,1-3H3,(H,12,13) INCHIAUX=QIZLSVPXYHMHGK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352700 SCANS=9673 56.050282 5459.519043 57.070621 4215.599121 57.45348 2533.334717 58.065899 19178.732422 69.034081 18107.634766 70.065613 4537.807129 71.04985 11399.050781 73.052933 3765.903564 74.060562 9494.810547 82.065872 6928.746094 84.081322 120358.210938 85.084778 5040.266602 86.060539 52000.09375 86.097092 7777.077148 87.044563 853753.375 88.076187 11172.364258 94.279007 3388.488037 96.081337 5147.524902 98.0606 13369.927734 98.096802 6464.664551 100.075943 55944.65625 101.060181 12275.290039 102.077599 11375.822266 102.09166 1503642.625 110.096642 24447.720703 114.091438 15729.830078 114.12796 82155.148438 116.071251 4487.892578 122.096748 4328.017578 124.075722 46302.640625 124.112053 50605.484375 126.091301 4808.298828 126.127693 94875.640625 127.099251 4664.118652 127.123093 31788.302734 128.106934 7435.584473 128.118362 6506.269043 128.126495 84701.898438 130.06488 4717.668945 130.086258 6877.602051 131.089493 6885.211914 142.086121 633362.6875 142.122498 776273.4375 144.080658 83145.609375 144.100433 5090.776855 146.096558 9390.876953 152.106903 109506.757812 156.100983 3750.461182 159.088348 6956.528809 166.415039 3772.622803 170.117264 1342327.5 170.147186 6647.606934 170.155197 5811.671387 173.08284 13507.785156 173.096008 3688.142822 188.037735 8294.22168 188.091751 25637.941406 188.108444 140984.546875 188.12796 3656080.0 188.146317 214056.4375 188.16391 69607.195312 188.183182 22462.724609 188.201279 7352.463867 END IONS BEGIN IONS TITLE=CCMSLIB00016352701 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(2)4-8(9(12)13)10-7(3)5-11/h5-8,10H,4H2,1-3H3,(H,12,13) INCHIAUX=QIZLSVPXYHMHGK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352701 SCANS=9674 55.30983 10921.40918 56.05043 24890.619141 58.065731 47114.320312 60.570759 10843.933594 62.09359 12407.047852 68.050034 21999.396484 70.530327 13391.013672 73.052719 40677.75 82.065727 53504.082031 84.081177 14102.047852 86.055496 21454.685547 86.0606 439661.375 86.096863 58262.835938 86.544113 13367.15625 87.044342 17536.583984 92.552658 42103.566406 94.065781 15653.635742 94.787422 14553.239258 95.060417 23048.990234 100.076172 176922.78125 114.055428 20603.748047 114.127953 504589.96875 124.111893 74526.414062 126.091026 32367.958984 132.065125 31520.308594 138.994995 16033.612305 142.099731 52571.78125 142.122559 8298310.5 142.140884 48062.808594 142.145462 51103.125 160.13327 37925.894531 170.0979 190744.578125 170.116699 23287.841797 188.109009 231766.515625 188.127991 633036.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352702 PEPMASS=196.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H13NO4S/c1-6(8)5-7(2)3-4-12(9,10)11/h3-5H2,1-2H3,(H,9,10,11) INCHIAUX=INCFNGHKUCCCAO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352702 SCANS=9675 58.066021 27435.314453 58.579182 13036.291992 59.120762 12279.416016 70.065826 125433.898438 71.073502 19724.658203 71.890106 11847.476562 72.081573 31562.175781 76.076347 127100.328125 77.441261 15376.114258 82.067833 13593.677734 82.442413 13942.640625 83.049469 15035.99707 83.060661 16368.832031 83.486633 15118.24707 84.081367 93316.617188 85.846069 13251.964844 86.060623 65756.765625 86.671692 15233.075195 87.062927 24135.320312 87.068413 756390.625 88.076447 17072.96875 91.054657 32968.976562 92.552177 33762.765625 93.07045 56791.125 95.060898 188280.890625 96.06424 43891.347656 96.081253 172608.328125 100.076073 1874236.5 102.091522 61637.796875 103.054466 39474.609375 105.070389 28677.001953 112.075882 18723.490234 114.091568 1994208.75 121.064903 4435285.5 121.082764 26076.880859 122.027252 50596.425781 138.021988 45893.410156 138.102753 88737.539062 139.106171 212864.0 140.037628 91209.164062 141.993698 13095.168945 150.091293 30702.908203 152.037537 26994.675781 168.999039 12972.383789 169.115555 26743.605469 178.053177 228780.40625 178.085983 52127.195312 178.122269 51957.9375 178.135223 27248.058594 181.0401 53930.0 196.015381 33425.96875 196.026215 87858.53125 196.033859 68549.46875 196.063644 13396289.0 196.100983 85269.953125 196.145782 2020150.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352703 PEPMASS=218.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H13NO4S/c1-6(8)5-7(2)3-4-12(9,10)11/h3-5H2,1-2H3,(H,9,10,11) INCHIAUX=INCFNGHKUCCCAO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352703 SCANS=9676 50.202141 8519.087891 50.708569 8350.924805 54.03186 9020.97168 54.5112 10088.852539 70.895416 10570.007812 74.057289 10395.109375 81.049454 9246.069336 92.549408 18480.773438 92.554413 14434.450195 100.074928 10171.074219 110.057877 119790.0625 112.076263 16861.832031 112.087059 13532.756836 114.091614 235115.28125 130.977325 62807.347656 136.072678 13390.362305 146.600922 13099.155273 149.44574 11645.897461 160.075485 64550.550781 161.760757 10521.870117 167.179184 11147.027344 192.424667 11566.400391 199.552673 10451.578125 200.127899 77759.328125 218.045456 5168674.5 218.079849 49196.457031 218.090103 29642.160156 218.102234 56647.15625 218.138168 112561.820312 218.154892 15967.071289 236.056 48839.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016352704 PEPMASS=196.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H13NO4S/c1-6(5-8)7(2)3-4-12(9,10)11/h5-6H,3-4H2,1-2H3,(H,9,10,11) INCHIAUX=LQAFPTVGYSGUQE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352704 SCANS=9677 58.066021 27435.314453 58.579182 13036.291992 59.120762 12279.416016 70.065826 125433.898438 71.073502 19724.658203 71.890106 11847.476562 72.081573 31562.175781 76.076347 127100.328125 77.441261 15376.114258 82.067833 13593.677734 82.442413 13942.640625 83.049469 15035.99707 83.060661 16368.832031 83.486633 15118.24707 84.081367 93316.617188 85.846069 13251.964844 86.060623 65756.765625 86.671692 15233.075195 87.062927 24135.320312 87.068413 756390.625 88.076447 17072.96875 91.054657 32968.976562 92.552177 33762.765625 93.07045 56791.125 95.060898 188280.890625 96.06424 43891.347656 96.081253 172608.328125 100.076073 1874236.5 102.091522 61637.796875 103.054466 39474.609375 105.070389 28677.001953 112.075882 18723.490234 114.091568 1994208.75 121.064903 4435285.5 121.082764 26076.880859 122.027252 50596.425781 138.021988 45893.410156 138.102753 88737.539062 139.106171 212864.0 140.037628 91209.164062 141.993698 13095.168945 150.091293 30702.908203 152.037537 26994.675781 168.999039 12972.383789 169.115555 26743.605469 178.053177 228780.40625 178.085983 52127.195312 178.122269 51957.9375 178.135223 27248.058594 181.0401 53930.0 196.015381 33425.96875 196.026215 87858.53125 196.033859 68549.46875 196.063644 13396289.0 196.100983 85269.953125 196.145782 2020150.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352705 PEPMASS=218.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H13NO4S/c1-6(5-8)7(2)3-4-12(9,10)11/h5-6H,3-4H2,1-2H3,(H,9,10,11) INCHIAUX=LQAFPTVGYSGUQE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352705 SCANS=9678 50.202141 8519.087891 50.708569 8350.924805 54.03186 9020.97168 54.5112 10088.852539 70.895416 10570.007812 74.057289 10395.109375 81.049454 9246.069336 92.549408 18480.773438 92.554413 14434.450195 100.074928 10171.074219 110.057877 119790.0625 112.076263 16861.832031 112.087059 13532.756836 114.091614 235115.28125 130.977325 62807.347656 136.072678 13390.362305 146.600922 13099.155273 149.44574 11645.897461 160.075485 64550.550781 161.760757 10521.870117 167.179184 11147.027344 192.424667 11566.400391 199.552673 10451.578125 200.127899 77759.328125 218.045456 5168674.5 218.079849 49196.457031 218.090103 29642.160156 218.102234 56647.15625 218.138168 112561.820312 218.154892 15967.071289 236.056 48839.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016352706 PEPMASS=178.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1ccccc1 INCHI=InChI=1S/C11H15NO/c1-10(9-13)12-8-7-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3 INCHIAUX=KIXJYKWZGQAMBB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352706 SCANS=9679 51.023911 16499.396484 68.648331 16593.650391 74.060677 23482.335938 77.039238 34912.707031 79.054962 102672.054688 80.474297 18365.574219 86.06073 85169.03125 87.044792 37442.285156 91.055099 25863.591797 92.551224 55534.625 95.049477 24913.591797 103.054382 92911.085938 105.055489 117432.351562 105.070236 18167210.0 105.081688 80216.84375 105.085114 110611.742188 105.093117 31765.789062 122.096733 23201.498047 123.148376 16774.880859 124.076073 32067.654297 127.801086 16171.224609 133.03093 27046.466797 142.086395 103208.398438 143.085098 23414.949219 146.096542 87616.265625 160.096603 141825.8125 160.111679 61428.304688 178.08728 607947.0625 178.122391 5623225.0 178.157669 145665.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016352707 PEPMASS=178.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1ccccc1 INCHI=InChI=1S/C11H15NO/c1-10(9-13)12-8-7-11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3 INCHIAUX=KIXJYKWZGQAMBB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352707 SCANS=9680 51.02396 136255.84375 59.05735 69274.234375 65.459473 73512.6875 67.857483 68553.882812 74.060257 76065.273438 77.039413 295440.8125 79.054718 508026.4375 86.060509 717010.6875 88.158478 67137.78125 91.054909 260527.671875 92.549477 146880.546875 95.049553 217762.6875 103.054527 478612.25 104.552437 111698.09375 105.042961 236714.125 105.046783 132042.703125 105.055313 681778.125 105.070229 127930392.0 105.081627 713882.875 105.084869 880117.625 105.093391 244764.484375 105.101303 131718.8125 105.592178 119293.65625 118.068703 88386.695312 122.096497 938062.375 146.096527 456577.25 160.098938 78992.398438 160.110947 362622.125 161.132324 150187.265625 177.837204 79262.6875 178.089584 290174.90625 178.122452 33871216.0 178.158127 5861265.5 178.172241 104538.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016352708 PEPMASS=178.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1ccccc1 INCHI=InChI=1S/C11H15NO/c1-10(13)9-12-8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3 INCHIAUX=ZVOHUJNHVZTDHN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352708 SCANS=9681 51.023911 16499.396484 68.648331 16593.650391 74.060677 23482.335938 77.039238 34912.707031 79.054962 102672.054688 80.474297 18365.574219 86.06073 85169.03125 87.044792 37442.285156 91.055099 25863.591797 92.551224 55534.625 95.049477 24913.591797 103.054382 92911.085938 105.055489 117432.351562 105.070236 18167210.0 105.081688 80216.84375 105.085114 110611.742188 105.093117 31765.789062 122.096733 23201.498047 123.148376 16774.880859 124.076073 32067.654297 127.801086 16171.224609 133.03093 27046.466797 142.086395 103208.398438 143.085098 23414.949219 146.096542 87616.265625 160.096603 141825.8125 160.111679 61428.304688 178.08728 607947.0625 178.122391 5623225.0 178.157669 145665.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016352709 PEPMASS=178.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1ccccc1 INCHI=InChI=1S/C11H15NO/c1-10(13)9-12-8-7-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3 INCHIAUX=ZVOHUJNHVZTDHN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352709 SCANS=9682 51.02396 136255.84375 59.05735 69274.234375 65.459473 73512.6875 67.857483 68553.882812 74.060257 76065.273438 77.039413 295440.8125 79.054718 508026.4375 86.060509 717010.6875 88.158478 67137.78125 91.054909 260527.671875 92.549477 146880.546875 95.049553 217762.6875 103.054527 478612.25 104.552437 111698.09375 105.042961 236714.125 105.046783 132042.703125 105.055313 681778.125 105.070229 127930392.0 105.081627 713882.875 105.084869 880117.625 105.093391 244764.484375 105.101303 131718.8125 105.592178 119293.65625 118.068703 88386.695312 122.096497 938062.375 146.096527 456577.25 160.098938 78992.398438 160.110947 362622.125 161.132324 150187.265625 177.837204 79262.6875 178.089584 290174.90625 178.122452 33871216.0 178.158127 5861265.5 178.172241 104538.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016352710 PEPMASS=217.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-10(16)8-14-7-6-11-9-15-13-5-3-2-4-12(11)13/h2-5,9,14-15H,6-8H2,1H3 INCHIAUX=PMHRQKHZMNJTSJ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352710 SCANS=9683 50.117649 25823.892578 54.613602 29303.806641 63.196209 22921.003906 63.89291 24315.166016 68.035591 25373.322266 70.531639 30246.521484 74.666801 27244.925781 77.885246 24522.927734 86.060654 226951.5 92.551086 92407.265625 118.065239 70535.765625 129.102783 70927.976562 130.065201 48167.257812 131.072586 82908.921875 132.080643 779578.3125 134.225174 30653.775391 143.072388 49107.035156 144.080643 10389075.0 149.83136 28591.681641 157.133606 100336.5625 158.060745 36895.925781 159.067627 319817.65625 160.90274 31808.140625 170.095963 113911.75 174.059525 318608.875 174.066971 214114.453125 174.091156 47137608.0 174.122391 313272.78125 174.149109 55219.171875 188.089874 31320.966797 188.106735 910445.9375 199.122238 105649.570312 200.10817 46305.769531 217.133469 1783065.0 217.150345 43236.691406 217.191193 115415.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016352711 PEPMASS=217.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-10(16)8-14-7-6-11-9-15-13-5-3-2-4-12(11)13/h2-5,9,14-15H,6-8H2,1H3 INCHIAUX=PMHRQKHZMNJTSJ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352711 SCANS=9684 58.065868 44710.09375 60.753651 11603.87207 67.103683 14023.134766 72.081337 59502.40625 86.055397 29156.798828 86.060654 775012.8125 86.097 60662.109375 91.054787 18977.587891 91.761971 14119.073242 92.551819 44231.394531 97.076851 20128.482422 100.076347 34652.738281 102.091652 22371.066406 105.070053 16335.130859 114.091652 19202.861328 115.05442 54017.949219 116.107109 18954.625 117.058258 19902.957031 117.070053 89191.507812 118.065331 130946.085938 121.065193 16591.603516 129.102051 22189.966797 130.06485 22355.910156 130.086731 19910.121094 132.080795 1952778.375 140.098434 15017.378906 143.07309 88586.15625 143.240891 15620.292969 144.03064 36982.132812 144.043671 32249.242188 144.050552 64163.820312 144.057098 238577.46875 144.061874 163320.125 144.080734 29747556.0 144.099533 184230.765625 144.104218 201805.953125 144.111404 89194.625 144.124435 37862.03125 146.026932 40555.445312 157.132599 36987.382812 158.09639 31290.865234 159.068314 47440.777344 169.089844 21051.914062 170.096237 320166.71875 172.096756 24383.587891 174.059586 50237.695312 174.091217 8067889.0 182.095978 23167.134766 188.106796 402250.5 199.123199 358546.71875 199.180115 34683.816406 200.106934 529541.5 200.125366 12224.549805 217.133575 824761.125 217.190659 683150.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352712 PEPMASS=217.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-10(9-16)14-7-6-11-8-15-13-5-3-2-4-12(11)13/h2-5,8-10,14-15H,6-7H2,1H3 INCHIAUX=WBCSFSAADRUNOH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352712 SCANS=9685 50.117649 25823.892578 54.613602 29303.806641 63.196209 22921.003906 63.89291 24315.166016 68.035591 25373.322266 70.531639 30246.521484 74.666801 27244.925781 77.885246 24522.927734 86.060654 226951.5 92.551086 92407.265625 118.065239 70535.765625 129.102783 70927.976562 130.065201 48167.257812 131.072586 82908.921875 132.080643 779578.3125 134.225174 30653.775391 143.072388 49107.035156 144.080643 10389075.0 149.83136 28591.681641 157.133606 100336.5625 158.060745 36895.925781 159.067627 319817.65625 160.90274 31808.140625 170.095963 113911.75 174.059525 318608.875 174.066971 214114.453125 174.091156 47137608.0 174.122391 313272.78125 174.149109 55219.171875 188.089874 31320.966797 188.106735 910445.9375 199.122238 105649.570312 200.10817 46305.769531 217.133469 1783065.0 217.150345 43236.691406 217.191193 115415.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016352713 PEPMASS=217.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O/c1-10(9-16)14-7-6-11-8-15-13-5-3-2-4-12(11)13/h2-5,8-10,14-15H,6-7H2,1H3 INCHIAUX=WBCSFSAADRUNOH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352713 SCANS=9686 58.065868 44710.09375 60.753651 11603.87207 67.103683 14023.134766 72.081337 59502.40625 86.055397 29156.798828 86.060654 775012.8125 86.097 60662.109375 91.054787 18977.587891 91.761971 14119.073242 92.551819 44231.394531 97.076851 20128.482422 100.076347 34652.738281 102.091652 22371.066406 105.070053 16335.130859 114.091652 19202.861328 115.05442 54017.949219 116.107109 18954.625 117.058258 19902.957031 117.070053 89191.507812 118.065331 130946.085938 121.065193 16591.603516 129.102051 22189.966797 130.06485 22355.910156 130.086731 19910.121094 132.080795 1952778.375 140.098434 15017.378906 143.07309 88586.15625 143.240891 15620.292969 144.03064 36982.132812 144.043671 32249.242188 144.050552 64163.820312 144.057098 238577.46875 144.061874 163320.125 144.080734 29747556.0 144.099533 184230.765625 144.104218 201805.953125 144.111404 89194.625 144.124435 37862.03125 146.026932 40555.445312 157.132599 36987.382812 158.09639 31290.865234 159.068314 47440.777344 169.089844 21051.914062 170.096237 320166.71875 172.096756 24383.587891 174.059586 50237.695312 174.091217 8067889.0 182.095978 23167.134766 188.106796 402250.5 199.123199 358546.71875 199.180115 34683.816406 200.106934 529541.5 200.125366 12224.549805 217.133575 824761.125 217.190659 683150.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352714 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-9(13)8-12-7-6-10-2-4-11(14)5-3-10/h2-5,12,14H,6-8H2,1H3 INCHIAUX=BCZKGXYNYJRGMH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352714 SCANS=9687 50.016121 2181.908691 51.638988 2044.323975 57.93642 2102.428223 58.06596 35591.457031 59.82235 2068.498047 72.081413 9350.939453 74.060783 7525.782227 77.039368 6433.780273 79.054718 3999.17749 91.054733 94168.132812 92.033508 10460.124023 92.550232 6327.295898 93.070343 42559.066406 93.645157 2555.569092 95.049797 7482.891602 95.060738 9585.898438 96.063858 2580.213379 102.055222 3710.487061 102.091721 11158.708984 103.054413 24459.748047 104.526863 2561.546875 105.044724 2391.117676 105.070183 385758.0625 105.919456 3641.288574 112.07589 5743.688477 118.157318 2584.692627 120.027618 2693.77417 121.046638 22232.84375 121.050201 10351.086914 121.064903 3092123.75 121.079224 25168.804688 121.082916 24475.226562 121.088043 9244.211914 124.075546 4701.598145 131.049011 8860.833008 133.065567 2820.086182 134.095871 3084.477051 135.043961 12771.128906 136.112122 4890.561523 137.059357 19468.943359 138.038284 4434.775391 145.063889 2797.891113 148.111938 66985.203125 149.059631 9950.822266 150.489044 2438.346436 151.075089 78327.289062 161.072784 3743.291992 162.07634 9040.181641 165.078217 29006.162109 166.085632 8755.260742 176.095505 19759.134766 176.127396 4509.58252 176.143143 186812.421875 176.158859 4162.235352 177.09996 312683.0625 194.080597 25952.869141 194.117264 1420890.0 194.153763 847366.5 194.19017 6623.82666 200.504974 2647.313965 206.882416 3012.342773 END IONS BEGIN IONS TITLE=CCMSLIB00016352715 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-9(8-13)12-7-6-10-2-4-11(14)5-3-10/h2-5,8-9,12,14H,6-7H2,1H3 INCHIAUX=DMQUTWXEZHNNOH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch2_P2_A3.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352715 SCANS=9688 50.016121 2181.908691 51.638988 2044.323975 57.93642 2102.428223 58.06596 35591.457031 59.82235 2068.498047 72.081413 9350.939453 74.060783 7525.782227 77.039368 6433.780273 79.054718 3999.17749 91.054733 94168.132812 92.033508 10460.124023 92.550232 6327.295898 93.070343 42559.066406 93.645157 2555.569092 95.049797 7482.891602 95.060738 9585.898438 96.063858 2580.213379 102.055222 3710.487061 102.091721 11158.708984 103.054413 24459.748047 104.526863 2561.546875 105.044724 2391.117676 105.070183 385758.0625 105.919456 3641.288574 112.07589 5743.688477 118.157318 2584.692627 120.027618 2693.77417 121.046638 22232.84375 121.050201 10351.086914 121.064903 3092123.75 121.079224 25168.804688 121.082916 24475.226562 121.088043 9244.211914 124.075546 4701.598145 131.049011 8860.833008 133.065567 2820.086182 134.095871 3084.477051 135.043961 12771.128906 136.112122 4890.561523 137.059357 19468.943359 138.038284 4434.775391 145.063889 2797.891113 148.111938 66985.203125 149.059631 9950.822266 150.489044 2438.346436 151.075089 78327.289062 161.072784 3743.291992 162.07634 9040.181641 165.078217 29006.162109 166.085632 8755.260742 176.095505 19759.134766 176.127396 4509.58252 176.143143 186812.421875 176.158859 4162.235352 177.09996 312683.0625 194.080597 25952.869141 194.117264 1420890.0 194.153763 847366.5 194.19017 6623.82666 200.504974 2647.313965 206.882416 3012.342773 END IONS BEGIN IONS TITLE=CCMSLIB00016352716 PEPMASS=295.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C14H18N2O5/c1-8(2)12(14(20)21)16-10-5-3-9(4-6-10)13(19)15-7-11(17)18/h3-6,8,12,16H,7H2,1-2H3,(H,15,19)(H,17,18)(H,20,21) INCHIAUX=RVPITQNYYRZRPD-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch3_P3_F2.mzML:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352716 SCANS=9689 50.298481 2117.971436 70.029297 3767.910889 88.034729 2335.864746 88.03978 37106.636719 90.977097 62574.808594 91.054573 10340.244141 92.554573 2741.804443 103.054443 2856.723389 120.080841 274375.40625 120.087921 2887.80957 121.065033 20865.957031 121.352287 1971.766846 130.064926 15254.726562 131.048904 13913.235352 135.080124 2714.392578 147.091522 2477.793213 151.075089 2804.779297 157.065018 4614.13916 158.963821 41019.800781 163.074875 24359.767578 172.075562 16235.557617 175.074341 2351.545898 175.086288 102885.320312 175.10173 4860.205078 180.101562 302033.625 182.059586 7976.912109 189.101685 7959.522461 190.085678 17735.146484 191.764801 2105.89502 200.051025 3587.933838 200.070206 103478.507812 200.089783 2805.615479 203.081635 4280.729492 217.097046 22482.931641 218.080536 15737.333008 218.724411 2334.402832 226.950699 11212.098633 227.027802 15103.276367 228.064682 5917.538086 235.107269 206416.734375 240.082901 2123.850098 245.092056 15686.758789 250.068405 2273.107666 254.008362 5508.262207 260.09137 60490.777344 263.102295 10193.080078 277.117371 22708.179688 295.127991 25249.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016352717 PEPMASS=295.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C14H18N2O5/c1-8(2)12(14(20)21)16-10-5-3-9(4-6-10)13(19)15-7-11(17)18/h3-6,8,12,16H,7H2,1-2H3,(H,15,19)(H,17,18)(H,20,21) INCHIAUX=RVPITQNYYRZRPD-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch3_P3_F2.mzML:scan:4567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352717 SCANS=9690 61.6889 1967.053833 80.534431 2042.737915 81.046532 1709.309082 81.747818 1772.916138 88.039642 2671.460449 90.976952 2942.940918 92.552887 4415.058594 120.080971 14150.600586 123.423576 1800.808105 151.075119 8420.088867 152.078354 6655.748047 158.963562 1860.640015 163.074814 2115.401611 175.086578 5689.733398 180.10141 27834.513672 200.070557 8422.238281 200.5215 2137.669922 235.107376 19867.751953 237.266937 2028.218506 260.091217 5838.87793 277.21524 2961.194336 295.127136 2970.378662 295.246277 4820.620605 318.371674 2225.75415 END IONS BEGIN IONS TITLE=CCMSLIB00016352718 PEPMASS=317.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C14H18N2O5/c1-8(2)12(14(20)21)16-10-5-3-9(4-6-10)13(19)15-7-11(17)18/h3-6,8,12,16H,7H2,1-2H3,(H,15,19)(H,17,18)(H,20,21) INCHIAUX=RVPITQNYYRZRPD-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch3_P3_F2.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352718 SCANS=9691 54.06797 1600.209473 54.76244 2185.429932 57.121101 1640.593872 58.42408 1871.724609 60.626019 1956.40332 62.813839 1833.829346 92.552589 8962.912109 112.093102 2258.287109 118.533302 1886.480713 121.70446 1921.242065 138.015488 2134.54126 145.132767 2362.699707 202.08345 83723.328125 237.513367 2137.80249 256.092346 2782.482666 317.109985 224007.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016352719 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_alpha-ketoisovaleric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(C(=O)O)C(C)C INCHI=InChI=1S/C14H21NO2/c1-10(2)13(14(16)17)15-11(3)9-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3,(H,16,17) INCHIAUX=QJDRZLUCQKDVLT-UHFFFAOYSA-N PUBMED=alpha-ketoisovalericacid_Amine_batch3_P3_F2.mzML:scan:1664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352719 SCANS=9692 67.969681 1927.41272 92.552643 2328.755127 100.608543 1527.831787 105.069893 4249.361816 120.080589 12053.882812 134.096451 3007.61377 146.97168 1906.23999 148.111984 2103.120117 151.075089 32116.136719 155.973068 1975.106323 173.985184 3018.455078 182.990768 1889.543091 218.189667 6905.788574 236.128372 3927.985596 236.164017 28317.851562 236.198715 9468.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016352720 PEPMASS=206.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccco1 INCHI=InChI=1S/C7H12NO4P/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H2,9,10,11) INCHIAUX=KPSQZAYZOFJHFD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352720 SCANS=9693 53.039558 2184.108398 81.034088 397393.34375 84.692787 1811.609863 89.845917 1803.359375 91.054878 2958.492676 92.550697 2444.723633 95.050789 1824.277832 95.060753 36039.15625 98.060623 4046.180908 105.070213 31360.675781 108.020828 2892.812256 108.454163 2221.567139 109.005203 31047.378906 109.011932 3345.279053 112.039749 3579.958252 112.075981 2294.310547 112.087067 2863.272949 113.484497 1832.374512 121.58979 1601.843262 124.075943 5533.485352 124.087044 7401.192871 124.566772 2166.822266 126.031593 6104.144531 126.102074 3341.055908 136.015335 3852.142578 138.031448 18583.548828 138.102036 4259.791016 142.063889 2061.497314 147.117065 3359.162109 148.111984 1798.04248 150.127563 4449.256836 160.075485 2718.566162 162.013535 2680.924805 164.12529 1988.375977 164.841034 2022.67627 178.026138 5732.424805 178.062576 26357.179688 178.122238 2464.33667 188.046875 71411.4375 204.086105 2644.106201 206.037735 3565.944824 206.057556 123194.320312 206.091171 39570.660156 206.12999 47725.097656 206.154495 5456.05957 206.190048 83462.617188 206.209869 3560.877441 END IONS BEGIN IONS TITLE=CCMSLIB00016352721 PEPMASS=206.057 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccco1 INCHI=InChI=1S/C7H12NO4P/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H2,9,10,11) INCHIAUX=KPSQZAYZOFJHFD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352721 SCANS=9694 53.03944 27519.466797 65.664627 4875.64209 71.049667 6476.040039 78.018272 5055.208496 81.034073 3512765.5 81.044022 22773.710938 88.958733 5995.70752 92.550453 19156.556641 97.052498 7176.770996 98.060303 38997.867188 98.984093 6862.605957 100.718933 5375.366699 105.070129 15618.46875 108.020798 44512.703125 109.005142 322797.375 109.01268 13075.015625 124.015541 13495.509766 124.07621 6930.305664 126.031403 76769.8125 136.01532 34594.101562 138.031235 159065.078125 150.031586 6455.912598 152.02623 6783.098633 153.446747 6483.332031 157.872025 6436.318359 160.051926 10069.697266 164.015472 17570.935547 164.957764 5995.866699 165.018448 22544.355469 167.25589 5600.541504 170.036179 16962.189453 176.877151 6655.251953 178.026672 65238.199219 178.046524 9595.464844 178.062378 307184.59375 188.04689 727484.5625 206.057388 1156718.125 206.072083 27575.09375 206.128113 38166.71875 206.190109 22159.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016352722 PEPMASS=228.039 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCc1ccco1 INCHI=InChI=1S/C7H12NO4P/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H2,9,10,11) INCHIAUX=KPSQZAYZOFJHFD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352722 SCANS=9695 50.036419 5991.436035 54.818779 7900.587402 56.923439 7507.716797 57.009472 6890.476562 63.578491 7116.834473 78.898697 7060.532715 81.03405 306267.28125 90.97718 205264.1875 91.980476 107914.578125 92.552567 19244.21875 101.971741 28696.486328 120.042099 133074.703125 120.966431 20099.644531 123.355827 8187.875977 127.391617 8347.749023 130.002853 306289.40625 130.012772 12639.811523 130.986877 83043.914062 142.002914 54234.570312 145.997772 16711.263672 148.012909 47738.523438 148.072983 44230.289062 157.512131 8253.564453 157.997498 83473.789062 158.964127 15148.148438 159.967682 43804.796875 160.013123 163747.765625 170.192886 7486.966309 181.998032 14711.012695 185.998093 11095.790039 187.000595 19335.349609 200.007996 167274.546875 210.028702 1061299.75 214.137497 9171.168945 227.993042 14649.878906 228.03923 2794572.0 228.058746 80894.75 228.268112 12235.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016352723 PEPMASS=232.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCc1ccco1)c1ccccc1 INCHI=InChI=1S/C13H13NO3/c15-13(16)12(10-5-2-1-3-6-10)14-9-11-7-4-8-17-11/h1-8,12,14H,9H2,(H,15,16) INCHIAUX=GMMNGLXZXFBPIQ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352723 SCANS=9696 53.03944 275987.53125 55.01873 98476.0625 56.050381 179224.03125 58.709339 68235.585938 81.02433 223370.796875 81.034103 37119772.0 88.603302 93263.59375 92.549858 101629.828125 97.05291 105343.070312 104.731613 76790.640625 104.746552 93782.515625 118.0653 778088.75 135.044189 183098.96875 137.059601 341912.09375 141.069672 173657.421875 146.059967 2862738.5 147.043594 156678.140625 150.055054 105170.265625 151.062927 195805.875 161.059799 455732.71875 162.055206 89283.960938 164.059937 132647.75 164.070328 6613041.0 164.084503 182091.484375 169.064606 1454186.125 174.090912 426429.28125 176.070724 175911.703125 177.054764 465907.875 187.075272 1226265.25 188.07045 784711.0 189.621277 85435.929688 193.230499 90986.25 196.07515 91753.53125 197.044266 80473.21875 197.059494 3122876.75 203.070114 348919.875 214.085861 513416.0625 215.048431 113259.5625 215.069977 4542718.5 232.096497 4097386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352724 PEPMASS=307.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCc1ccco1 INCHI=InChI=1S/C14H14N2O6/c17-13-4-3-9(7-12(13)16(20)21)6-11(14(18)19)15-8-10-2-1-5-22-10/h1-5,7,11,15,17H,6,8H2,(H,18,19)/t11-/m0/s1 INCHIAUX=KGMWGFXUWLPDNU-NSHDSACASA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352724 SCANS=9697 53.039459 26529.019531 60.3279 2521.605469 60.35762 2392.848389 66.535721 2452.15918 78.443451 2776.560303 79.734818 2859.241455 79.870087 3451.39502 81.024094 14509.390625 81.034119 2523254.5 81.044197 15279.28125 81.046623 5265.835938 82.037338 10582.829102 84.081383 45218.097656 85.065163 6198.72998 88.022049 5903.459961 91.961128 2884.160156 92.548691 3688.421143 92.553436 5372.961426 95.04953 3110.099609 98.096893 7700.416992 108.703941 2886.10376 110.060478 3835.107422 112.112549 4066.873291 114.091499 10321.009766 114.102669 4130.656738 115.054764 3427.175537 122.096336 6433.041504 126.10202 5416.410645 128.070755 19151.878906 130.086029 11934.103516 134.026917 13454.444336 138.55217 2738.803223 142.085968 6930.225098 144.113052 14229.447266 146.026917 19984.341797 148.111984 33808.515625 152.106781 7706.28418 153.118744 4267.828613 157.972458 3105.1604 161.05954 73018.992188 161.078903 3492.119141 162.091202 17450.503906 164.093857 3775.751709 164.10701 55634.144531 166.122559 32726.097656 168.137909 4885.473633 174.090607 7873.547363 176.031876 6790.694336 178.085999 4349.765137 180.101669 4198.825684 188.093643 5559.780762 188.126511 8179.938477 198.139633 8577.966797 199.135239 6029.741699 200.137817 6747.796387 200.571884 3128.650146 208.096695 22675.304688 209.127747 4409.134277 210.112213 32232.525391 219.119568 4147.712402 224.136475 3320.21582 225.134171 4682.509766 226.130844 14362.773438 227.137589 6293.537109 228.138 15218.46875 236.145447 4285.922363 244.132126 3955.014893 266.082214 16510.382812 269.1604 173635.15625 269.186249 3717.436035 278.138123 5107.386719 278.165588 61343.152344 279.162323 16803.824219 280.164551 171273.4375 289.152496 3812.004883 305.883148 3422.575684 307.165344 124417.15625 307.214966 20125.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016352725 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccco3)c2c1 INCHI=InChI=1S/C16H18N2O2/c1-19-13-4-5-16-15(9-13)12(10-18-16)6-7-17-11-14-3-2-8-20-14/h2-5,8-10,17-18H,6-7,11H2,1H3 INCHIAUX=JIJHHZDWYPRRIX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352725 SCANS=9698 51.53735 126516.8125 53.039421 374058.71875 54.0042 98730.382812 58.663342 121807.523438 61.390251 136510.15625 63.528301 160747.875 63.57753 107389.851562 81.034073 38692272.0 81.0439 230755.34375 85.385338 134765.828125 92.550377 400655.9375 95.712837 134140.96875 107.049347 1709626.5 109.065582 169940.703125 110.060257 1614996.875 117.070351 213392.171875 130.065323 416927.53125 131.072769 477615.625 131.107681 148207.34375 133.065109 158999.1875 133.877884 138033.0 142.065674 182336.0 143.072357 825759.6875 144.080887 493240.65625 147.067673 634822.4375 147.079468 309483.375 148.075043 1296978.875 154.064316 275764.125 155.072678 1822597.0 156.080902 192269.109375 159.067795 4087940.5 159.080246 305726.40625 160.064697 197978.140625 160.075424 12178734.0 161.059448 425085.0625 161.082901 1373936.75 162.091064 17705232.0 167.07251 238384.859375 170.061111 183534.140625 172.075912 324212.8125 173.083435 2042334.375 174.059891 864364.6875 174.091125 149369584.0 174.140625 278157.4375 176.106323 768612.75 180.081192 289540.53125 182.060043 517008.28125 183.06752 258401.75 184.075607 1420240.25 185.08316 603303.1875 186.077698 284354.5 186.091064 18783866.0 189.10202 997182.0625 190.109573 282800.1875 191.104813 743198.25 194.095978 956160.125 195.104111 877082.4375 196.074966 1534364.0 196.112061 235520.53125 197.083298 2556832.5 198.090912 1954979.875 199.098694 598379.25 200.107315 175787.578125 203.117554 2687631.5 204.080948 302398.46875 204.11322 201013.8125 205.088928 594573.625 210.090729 2122134.5 211.098862 7931656.5 212.106506 1418609.375 221.08371 1265887.375 222.090195 788392.5 223.099365 946409.0625 224.07103 804357.6875 224.106628 603051.0625 225.113998 493441.28125 226.122238 9842983.0 226.144897 319280.875 228.101379 212028.71875 236.106674 3472151.75 239.093445 3512817.0 242.116486 1082891.125 252.100632 302678.9375 254.061798 529646.4375 254.07428 319212.15625 254.116974 82159120.0 254.171646 586583.9375 271.143829 3789364.5 272.139862 897119.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352726 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccco3)c2c1 INCHI=InChI=1S/C16H18N2O2/c1-19-13-4-5-16-15(9-13)12(10-18-16)6-7-17-11-14-3-2-8-20-14/h2-5,8-10,17-18H,6-7,11H2,1H3 INCHIAUX=JIJHHZDWYPRRIX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352726 SCANS=9699 50.371052 215712.859375 53.03928 417069.625 62.733269 260222.875 71.34391 235349.65625 77.520218 256618.921875 78.980461 239808.828125 81.034058 36111188.0 81.038116 571210.4375 83.606483 264989.65625 92.549454 684976.0 92.555367 525477.0625 107.049294 1461955.5 110.06012 1216332.0 124.540466 282366.5 130.065063 592561.625 131.07309 575673.4375 143.072754 1046734.6875 147.067551 672221.4375 148.075409 1270263.0 155.073013 1440041.25 159.067642 4288293.5 159.079651 573817.5 160.062592 620477.0 160.075439 11208531.0 161.083237 1278259.125 162.077316 330402.9375 162.091125 16866070.0 162.105301 318782.28125 173.082962 1975892.75 174.091095 146723248.0 174.121948 797836.9375 176.106415 447750.3125 182.058945 363381.9375 183.068115 429022.875 184.075317 1364416.875 185.083786 859186.6875 186.09111 17244476.0 189.102234 1006516.625 194.096085 792022.875 195.103912 690860.5 196.07605 1140180.0 197.083221 2017251.75 198.090256 1527786.5 203.117569 2152303.5 205.088135 687557.6875 210.091171 2764245.0 211.09877 8589192.0 212.10582 1649281.875 221.083374 1003733.625 222.090134 813760.1875 223.098969 980796.875 224.106781 508577.90625 225.115082 475674.25 226.122086 9391038.0 236.107208 3150542.5 239.093918 3169817.5 242.116257 730117.0 254.116974 87597352.0 271.142822 3780292.75 272.445526 353182.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016352727 PEPMASS=211.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1ccco1 INCHI=InChI=1S/C10H18N4O/c11-5-1-2-6-13-10(12)14-8-9-4-3-7-15-9/h3-4,7H,1-2,5-6,8,11H2,(H3,12,13,14) INCHIAUX=HGQRTYNXQARYHM-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352727 SCANS=9700 57.884579 251261.078125 60.056461 7863668.5 63.096111 256464.46875 63.981628 282152.96875 70.065857 8300809.0 72.081497 7203567.0 81.034088 73490176.0 85.119591 254447.640625 86.491882 329156.375 92.550003 860732.1875 95.402657 280838.46875 97.076439 5545002.0 97.761864 322249.78125 98.059921 437081.15625 112.086601 549038.5 114.086403 789040.375 114.102783 95585768.0 140.081619 2075219.625 147.146011 263784.40625 149.559509 300598.84375 152.081116 782639.8125 152.106812 94269288.0 183.775314 266982.3125 194.128464 6627741.0 211.155029 82136472.0 226.653687 276610.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352728 PEPMASS=233.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCc1ccco1 INCHI=InChI=1S/C10H18N4O/c11-5-1-2-6-13-10(12)14-8-9-4-3-7-15-9/h3-4,7H,1-2,5-6,8,11H2,(H3,12,13,14) INCHIAUX=HGQRTYNXQARYHM-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352728 SCANS=9701 50.15205 1468.471802 53.51783 1665.523071 56.268581 1659.701538 58.283859 2916.059326 62.83197 1941.309326 65.469818 1669.692139 71.605026 1908.342773 72.081291 5614.671875 81.03405 31249.689453 82.037323 15197.875977 84.297127 2051.890869 90.420464 1952.0625 92.548302 2241.588867 92.553688 4843.14502 94.133293 1835.478271 118.065292 4766.711426 119.068466 7977.021973 122.071213 2927.696289 142.073151 2181.825439 146.059845 11101.532227 147.063324 24669.623047 148.033768 8772.251953 148.04599 3033.683838 149.894363 2046.075195 151.063171 2290.017334 160.074799 3231.881348 162.062836 3054.462158 164.070312 29457.626953 164.920563 2601.746338 165.060806 3740.201904 165.073883 65331.644531 165.087738 2744.715088 169.064514 2583.911621 170.06781 15829.904297 174.090912 6198.631348 176.101166 2396.370605 177.732971 2043.76001 178.0578 4696.176758 188.035248 6632.736816 188.080215 13445.198242 189.073471 11389.398438 191.096893 3469.362305 191.115173 149978.796875 191.133041 4764.799316 192.060333 8146.955078 197.077835 2234.91626 198.062973 46472.804688 200.558014 2399.74707 204.073593 6075.339844 215.08963 8962.407227 216.073364 69722.765625 216.107727 11681.500977 229.548462 2139.053467 233.099014 61510.859375 233.136826 973648.4375 233.211243 3855.946289 END IONS BEGIN IONS TITLE=CCMSLIB00016352729 PEPMASS=211.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1ccco1 INCHI=InChI=1S/C10H18N4O/c11-10(12)14-6-2-1-5-13-8-9-4-3-7-15-9/h3-4,7,13H,1-2,5-6,8H2,(H4,11,12,14) INCHIAUX=DIKBXZVHSIGLST-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352729 SCANS=9702 57.884579 251261.078125 60.056461 7863668.5 63.096111 256464.46875 63.981628 282152.96875 70.065857 8300809.0 72.081497 7203567.0 81.034088 73490176.0 85.119591 254447.640625 86.491882 329156.375 92.550003 860732.1875 95.402657 280838.46875 97.076439 5545002.0 97.761864 322249.78125 98.059921 437081.15625 112.086601 549038.5 114.086403 789040.375 114.102783 95585768.0 140.081619 2075219.625 147.146011 263784.40625 149.559509 300598.84375 152.081116 782639.8125 152.106812 94269288.0 183.775314 266982.3125 194.128464 6627741.0 211.155029 82136472.0 226.653687 276610.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016352730 PEPMASS=233.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCc1ccco1 INCHI=InChI=1S/C10H18N4O/c11-10(12)14-6-2-1-5-13-8-9-4-3-7-15-9/h3-4,7,13H,1-2,5-6,8H2,(H4,11,12,14) INCHIAUX=DIKBXZVHSIGLST-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352730 SCANS=9703 50.15205 1468.471802 53.51783 1665.523071 56.268581 1659.701538 58.283859 2916.059326 62.83197 1941.309326 65.469818 1669.692139 71.605026 1908.342773 72.081291 5614.671875 81.03405 31249.689453 82.037323 15197.875977 84.297127 2051.890869 90.420464 1952.0625 92.548302 2241.588867 92.553688 4843.14502 94.133293 1835.478271 118.065292 4766.711426 119.068466 7977.021973 122.071213 2927.696289 142.073151 2181.825439 146.059845 11101.532227 147.063324 24669.623047 148.033768 8772.251953 148.04599 3033.683838 149.894363 2046.075195 151.063171 2290.017334 160.074799 3231.881348 162.062836 3054.462158 164.070312 29457.626953 164.920563 2601.746338 165.060806 3740.201904 165.073883 65331.644531 165.087738 2744.715088 169.064514 2583.911621 170.06781 15829.904297 174.090912 6198.631348 176.101166 2396.370605 177.732971 2043.76001 178.0578 4696.176758 188.035248 6632.736816 188.080215 13445.198242 189.073471 11389.398438 191.096893 3469.362305 191.115173 149978.796875 191.133041 4764.799316 192.060333 8146.955078 197.077835 2234.91626 198.062973 46472.804688 200.558014 2399.74707 204.073593 6075.339844 215.08963 8962.407227 216.073364 69722.765625 216.107727 11681.500977 229.548462 2139.053467 233.099014 61510.859375 233.136826 973648.4375 233.211243 3855.946289 END IONS BEGIN IONS TITLE=CCMSLIB00016352731 PEPMASS=257.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccco1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H16N4O4/c11-8(9(15)16)3-5-18-14-10(12)13-6-7-2-1-4-17-7/h1-2,4,8H,3,5-6,11H2,(H,15,16)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=LUFYRWPBZOSTBQ-QMMMGPOBSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352731 SCANS=9704 51.023899 4118.133789 53.039452 40310.109375 56.047821 6916.915039 56.050339 85825.828125 58.040798 8424.832031 60.056438 24898.277344 71.98275 8151.293457 72.045059 63969.839844 74.024483 5162.934082 74.060677 61163.167969 75.858276 3750.398926 76.044838 6042.930664 76.051208 380513.34375 81.024109 27886.583984 81.026199 17738.248047 81.034103 4218825.5 81.041809 25217.525391 81.044098 23277.398438 81.047058 12655.666992 81.052673 5829.351562 81.203133 4389.794922 83.049698 95384.0625 84.044708 4818.978027 85.018913 17652.960938 86.015312 13685.640625 92.548424 7902.821289 92.554337 12106.104492 94.065552 65796.351562 95.049477 5461.86084 96.04467 48307.910156 96.081192 220211.859375 96.087601 7077.822266 97.053146 4949.823242 98.060379 19161.871094 99.044113 5306.912109 100.039459 16121.291992 102.055138 6172.995117 102.066559 18246.527344 107.049629 6842.182129 108.788986 4444.166016 110.060112 23167.664062 110.071426 24024.130859 110.096703 14149.705078 112.050751 10720.338867 114.05574 6412.621094 114.066353 5795.202637 116.073418 7392.605469 116.082024 352621.28125 116.090424 11037.291992 118.050003 355880.40625 118.062477 5962.957031 120.055878 44439.105469 120.065567 127845.59375 120.079613 23184.265625 121.064781 12387.213867 122.05954 4989.496582 124.039337 4816.01123 124.075371 4748.330566 125.083603 12407.40332 129.076874 6111.250977 131.092789 12012.1875 135.076309 36877.917969 136.075546 293726.4375 138.068817 24052.572266 138.091187 996580.75 139.074066 50939.570312 140.070602 23088.542969 140.081146 9405.713867 146.060013 35108.4375 148.034576 17502.40625 148.075272 26291.763672 150.054932 6597.133789 152.070267 7434.567871 153.102234 6678.229004 154.085892 27819.484375 156.076645 117105.914062 156.101501 5930.661133 159.087631 7072.588867 160.044235 6559.123535 160.071899 1170847.625 160.099152 4882.92334 164.070465 10161.589844 168.065536 12453.49707 170.059937 8702.143555 170.646225 4940.393555 171.112015 8610.639648 172.075256 68284.65625 176.089752 14564.523438 177.097961 84202.195312 182.081039 135490.875 183.067047 7426.339844 184.07576 9581.716797 189.09993 4981.086426 194.096024 22191.560547 196.075729 6202.88623 197.082199 27994.042969 198.07605 20518.765625 198.091751 7152.263184 200.090805 7241.997559 209.10347 9741.115234 211.118591 19608.640625 212.106445 44410.164062 213.133545 12354.524414 215.102386 22030.355469 222.090973 35230.710938 225.076294 5211.266602 227.247665 4876.635742 230.732697 4674.393555 238.086716 4966.438477 239.113464 38449.160156 240.100632 236177.875 257.123932 1586006.375 257.301605 7288.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016352732 PEPMASS=279.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCc1ccco1)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H16N4O4/c11-8(9(15)16)3-5-18-14-10(12)13-6-7-2-1-4-17-7/h1-2,4,8H,3,5-6,11H2,(H,15,16)(H3,12,13,14)/t8-/m0/s1 INCHIAUX=LUFYRWPBZOSTBQ-QMMMGPOBSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352732 SCANS=9705 52.329239 17846.552734 65.011833 94443.140625 65.086502 16828.251953 69.137939 18328.804688 69.77594 25198.300781 70.523193 15896.995117 74.567383 15764.167969 79.176529 16583.021484 81.030113 227372.703125 81.034149 148780.953125 82.037598 84925.625 86.015106 28831.142578 92.548553 38860.269531 92.554527 38189.398438 95.501083 18820.445312 96.005768 72685.3125 96.042427 171046.703125 97.024963 66480.0625 98.032913 460394.46875 99.559387 19435.800781 102.485313 19018.285156 108.053413 39415.566406 110.021584 157678.71875 123.005608 41299.9375 132.04187 58081.488281 134.032333 337882.46875 134.056427 24788.425781 135.016388 54112.425781 139.047012 18874.115234 140.031616 1970151.25 146.057266 79608.195312 147.065399 170355.96875 148.034332 628106.8125 152.042877 571951.1875 153.074356 170570.265625 154.058456 37827.109375 154.082275 143355.015625 159.065323 30451.181641 160.073074 587103.0625 162.053207 17202.617188 164.042633 88268.15625 167.089722 64061.082031 174.987244 18810.085938 176.030853 45195.914062 176.068176 80096.984375 177.038986 21530.835938 178.05835 108884.140625 181.069092 71639.765625 182.053391 3589374.25 186.051971 46765.628906 191.055237 145821.375 198.071838 53119.640625 199.079681 44483.585938 204.062958 893554.1875 211.080154 39385.125 219.051468 32231.890625 219.073639 1430989.25 219.095459 39163.761719 220.05748 69133.898438 233.100922 23620.794922 235.115814 180188.046875 235.242386 17483.242188 237.085114 23119.603516 238.544647 17828.777344 261.095245 606952.1875 262.079315 205107.203125 279.042023 94322.109375 279.054657 37004.722656 279.105865 11417832.0 279.168732 82332.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016352733 PEPMASS=257.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H16N4O4/c11-10(12)14-18-5-3-8(9(15)16)13-6-7-2-1-4-17-7/h1-2,4,8,13H,3,5-6H2,(H,15,16)(H4,11,12,14)/t8-/m0/s1 INCHIAUX=ZZPRFCOLSXJTCZ-QMMMGPOBSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352733 SCANS=9706 51.023899 4118.133789 53.039452 40310.109375 56.047821 6916.915039 56.050339 85825.828125 58.040798 8424.832031 60.056438 24898.277344 71.98275 8151.293457 72.045059 63969.839844 74.024483 5162.934082 74.060677 61163.167969 75.858276 3750.398926 76.044838 6042.930664 76.051208 380513.34375 81.024109 27886.583984 81.026199 17738.248047 81.034103 4218825.5 81.041809 25217.525391 81.044098 23277.398438 81.047058 12655.666992 81.052673 5829.351562 81.203133 4389.794922 83.049698 95384.0625 84.044708 4818.978027 85.018913 17652.960938 86.015312 13685.640625 92.548424 7902.821289 92.554337 12106.104492 94.065552 65796.351562 95.049477 5461.86084 96.04467 48307.910156 96.081192 220211.859375 96.087601 7077.822266 97.053146 4949.823242 98.060379 19161.871094 99.044113 5306.912109 100.039459 16121.291992 102.055138 6172.995117 102.066559 18246.527344 107.049629 6842.182129 108.788986 4444.166016 110.060112 23167.664062 110.071426 24024.130859 110.096703 14149.705078 112.050751 10720.338867 114.05574 6412.621094 114.066353 5795.202637 116.073418 7392.605469 116.082024 352621.28125 116.090424 11037.291992 118.050003 355880.40625 118.062477 5962.957031 120.055878 44439.105469 120.065567 127845.59375 120.079613 23184.265625 121.064781 12387.213867 122.05954 4989.496582 124.039337 4816.01123 124.075371 4748.330566 125.083603 12407.40332 129.076874 6111.250977 131.092789 12012.1875 135.076309 36877.917969 136.075546 293726.4375 138.068817 24052.572266 138.091187 996580.75 139.074066 50939.570312 140.070602 23088.542969 140.081146 9405.713867 146.060013 35108.4375 148.034576 17502.40625 148.075272 26291.763672 150.054932 6597.133789 152.070267 7434.567871 153.102234 6678.229004 154.085892 27819.484375 156.076645 117105.914062 156.101501 5930.661133 159.087631 7072.588867 160.044235 6559.123535 160.071899 1170847.625 160.099152 4882.92334 164.070465 10161.589844 168.065536 12453.49707 170.059937 8702.143555 170.646225 4940.393555 171.112015 8610.639648 172.075256 68284.65625 176.089752 14564.523438 177.097961 84202.195312 182.081039 135490.875 183.067047 7426.339844 184.07576 9581.716797 189.09993 4981.086426 194.096024 22191.560547 196.075729 6202.88623 197.082199 27994.042969 198.07605 20518.765625 198.091751 7152.263184 200.090805 7241.997559 209.10347 9741.115234 211.118591 19608.640625 212.106445 44410.164062 213.133545 12354.524414 215.102386 22030.355469 222.090973 35230.710938 225.076294 5211.266602 227.247665 4876.635742 230.732697 4674.393555 238.086716 4966.438477 239.113464 38449.160156 240.100632 236177.875 257.123932 1586006.375 257.301605 7288.799805 END IONS BEGIN IONS TITLE=CCMSLIB00016352734 PEPMASS=279.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H16N4O4/c11-10(12)14-18-5-3-8(9(15)16)13-6-7-2-1-4-17-7/h1-2,4,8,13H,3,5-6H2,(H,15,16)(H4,11,12,14)/t8-/m0/s1 INCHIAUX=ZZPRFCOLSXJTCZ-QMMMGPOBSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352734 SCANS=9707 52.329239 17846.552734 65.011833 94443.140625 65.086502 16828.251953 69.137939 18328.804688 69.77594 25198.300781 70.523193 15896.995117 74.567383 15764.167969 79.176529 16583.021484 81.030113 227372.703125 81.034149 148780.953125 82.037598 84925.625 86.015106 28831.142578 92.548553 38860.269531 92.554527 38189.398438 95.501083 18820.445312 96.005768 72685.3125 96.042427 171046.703125 97.024963 66480.0625 98.032913 460394.46875 99.559387 19435.800781 102.485313 19018.285156 108.053413 39415.566406 110.021584 157678.71875 123.005608 41299.9375 132.04187 58081.488281 134.032333 337882.46875 134.056427 24788.425781 135.016388 54112.425781 139.047012 18874.115234 140.031616 1970151.25 146.057266 79608.195312 147.065399 170355.96875 148.034332 628106.8125 152.042877 571951.1875 153.074356 170570.265625 154.058456 37827.109375 154.082275 143355.015625 159.065323 30451.181641 160.073074 587103.0625 162.053207 17202.617188 164.042633 88268.15625 167.089722 64061.082031 174.987244 18810.085938 176.030853 45195.914062 176.068176 80096.984375 177.038986 21530.835938 178.05835 108884.140625 181.069092 71639.765625 182.053391 3589374.25 186.051971 46765.628906 191.055237 145821.375 198.071838 53119.640625 199.079681 44483.585938 204.062958 893554.1875 211.080154 39385.125 219.051468 32231.890625 219.073639 1430989.25 219.095459 39163.761719 220.05748 69133.898438 233.100922 23620.794922 235.115814 180188.046875 235.242386 17483.242188 237.085114 23119.603516 238.544647 17828.777344 261.095245 606952.1875 262.079315 205107.203125 279.042023 94322.109375 279.054657 37004.722656 279.105865 11417832.0 279.168732 82332.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016352735 PEPMASS=234.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccco2)cc1O INCHI=InChI=1S/C13H15NO3/c15-12-4-3-10(8-13(12)16)5-6-14-9-11-2-1-7-17-11/h1-4,7-8,14-16H,5-6,9H2 INCHIAUX=OTBJAVOAIXVGAH-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352735 SCANS=9708 53.039429 3823.304199 54.190029 1969.06665 55.01857 2138.726807 65.776367 2022.917603 69.278763 1479.046631 69.327812 1737.093262 69.529984 1618.384888 81.034081 514445.625 90.341232 1901.827393 92.549606 6236.868652 105.070259 3674.448486 116.521767 1781.535645 123.044289 3783.117676 137.059494 9583.014648 143.049042 4238.874512 149.059753 10282.105469 152.07045 7464.510742 153.069382 4714.757324 161.059418 17111.359375 164.070694 2565.976074 164.845947 1889.862183 166.087036 4268.38623 171.080658 5759.185059 173.059402 21270.542969 178.12291 2376.480713 181.064606 17114.458984 189.091751 3012.231445 191.115936 2567.422119 192.118713 15887.323242 199.076035 12749.120117 217.085831 65861.523438 232.324219 2080.270996 234.076721 9491.628906 234.112549 39149.421875 234.140671 81703.765625 234.183609 2142.421387 234.221222 20346.513672 END IONS BEGIN IONS TITLE=CCMSLIB00016352736 PEPMASS=234.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccco2)cc1O INCHI=InChI=1S/C13H15NO3/c15-12-4-3-10(8-13(12)16)5-6-14-9-11-2-1-7-17-11/h1-4,7-8,14-16H,5-6,9H2 INCHIAUX=OTBJAVOAIXVGAH-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352736 SCANS=9709 53.039471 5436.590332 55.018539 2102.731201 55.203251 1833.751587 57.641281 1665.223877 57.828079 1797.344971 58.547901 1763.118774 77.387009 2033.885986 80.136887 1828.116821 81.034103 653367.125 81.0439 3591.487793 82.037537 5377.797363 83.061188 2260.368408 86.097298 2220.924805 87.100113 2341.749023 91.054863 2731.720703 92.550041 4213.351562 95.049683 3737.253174 95.060638 21154.619141 105.070343 5904.611816 110.071053 2460.448486 110.704399 1984.781372 115.038963 2564.494141 121.065041 1903.72522 123.044144 3357.088379 137.059998 10674.210938 140.107162 17252.226562 140.117218 4164.705566 143.049454 2395.401123 149.059219 12470.412109 152.070847 6411.134277 152.106735 34526.839844 152.11824 95349.242188 153.069275 3816.158691 154.133835 14941.244141 160.075653 10789.417969 161.05954 15198.071289 161.07901 24177.275391 163.086166 9643.231445 166.086182 6703.903809 166.133942 17813.601562 167.070374 2173.424561 171.080597 3509.358398 173.059509 21194.75 175.086441 11200.40918 181.06424 16824.634766 189.090759 3679.513184 190.12117 2965.806152 191.105682 4649.26709 192.11377 3428.062256 199.075317 15766.138672 216.130051 2546.132812 216.148865 14140.584961 217.085815 65546.820312 217.107101 2901.121826 217.13205 3204.489014 234.111847 37567.480469 234.159821 413194.5625 234.221558 42637.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016352737 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccco1 INCHI=InChI=1S/C9H13NO3/c11-9(12)4-1-5-10-7-8-3-2-6-13-8/h2-3,6,10H,1,4-5,7H2,(H,11,12) INCHIAUX=SALDWSUTMNRMHV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352737 SCANS=9710 53.03941 854366.8125 54.398628 94575.710938 64.811119 104228.359375 81.015572 228086.75 81.023979 854750.4375 81.034103 133572784.0 81.04187 729739.625 81.044121 794574.9375 84.04525 140012.0 92.550041 120497.5625 102.055298 309327.875 130.535934 126352.625 138.091141 275144.5 175.840668 132097.390625 184.096619 8843432.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352738 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccco1 INCHI=InChI=1S/C9H13NO3/c11-9(12)4-1-5-10-7-8-3-2-6-13-8/h2-3,6,10H,1,4-5,7H2,(H,11,12) INCHIAUX=SALDWSUTMNRMHV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352738 SCANS=9711 50.767059 45302.289062 51.023819 79125.671875 53.03941 460576.0625 56.263809 56131.476562 59.14518 43202.097656 61.428131 54273.980469 81.018387 71784.445312 81.023956 471857.96875 81.034103 73682624.0 81.044037 448865.875 81.055191 87665.296875 84.044884 166963.59375 92.550743 151276.0625 98.060143 77942.34375 102.055077 164043.296875 137.71489 53914.722656 138.090942 229680.546875 182.565979 66135.648438 184.096588 3999792.5 198.221054 54904.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016352739 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccco1 INCHI=InChI=1S/C9H13NO3/c11-9(12)4-1-5-10-7-8-3-2-6-13-8/h2-3,6,10H,1,4-5,7H2,(H,11,12) INCHIAUX=SALDWSUTMNRMHV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352739 SCANS=9712 53.039391 184049.046875 63.862751 109299.46875 75.000954 118578.914062 81.034103 32199636.0 91.074173 134841.953125 92.549347 310273.09375 92.554817 244072.15625 104.740936 133626.984375 113.242767 114401.15625 131.344818 125056.984375 158.349625 122778.101562 158.482574 132576.1875 164.799515 138208.078125 184.096542 2424253.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352740 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Furfural (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCc1ccco1 INCHI=InChI=1S/C9H13NO3/c11-9(12)4-1-5-10-7-8-3-2-6-13-8/h2-3,6,10H,1,4-5,7H2,(H,11,12) INCHIAUX=SALDWSUTMNRMHV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352740 SCANS=9713 53.039421 5128099.5 62.52066 530909.875 66.854721 731168.5625 70.099922 598325.75 75.08799 632125.375 81.013206 719063.3125 81.015228 552529.25 81.024063 3746360.0 81.034081 671626112.0 81.044151 4409523.0 84.044884 1444962.125 92.276489 559780.9375 92.550499 1790007.25 98.060333 574762.1875 99.418289 621187.25 102.055229 934088.5 108.652641 608711.4375 119.502998 592683.625 138.090866 1368285.25 141.658432 622503.875 153.452423 616554.875 184.096542 39633232.0 201.395493 641227.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352741 PEPMASS=192.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1coc(CNCCc2c[nH]cn2)c1 INCHI=InChI=1S/C10H13N3O/c1-2-10(14-5-1)7-11-4-3-9-6-12-8-13-9/h1-2,5-6,8,11H,3-4,7H2,(H,12,13) INCHIAUX=JGUMYETWJDLUNU-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352741 SCANS=9714 51.196548 87991.195312 53.03936 231082.09375 60.80695 90098.804688 68.050247 189930.140625 80.050377 82811.414062 80.184647 88204.992188 81.034073 46023652.0 81.044579 703724.625 83.060928 948007.9375 92.551292 585351.6875 95.060783 23828060.0 98.054207 204695.09375 98.060371 3117211.0 107.060516 373118.28125 110.060349 614564.6875 110.071419 2044205.125 112.08709 1057578.0 113.862213 104467.125 122.071274 810423.5 124.077881 195748.75 124.086952 4145123.25 130.065445 93415.0625 147.091232 580233.125 148.075409 239988.609375 148.086578 241276.78125 157.07547 219881.296875 163.086411 170380.75 164.118118 2267107.25 174.102371 9036161.0 174.114258 124236.132812 175.086121 2311093.75 192.112839 57343692.0 192.140854 377069.09375 192.149246 366906.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352742 PEPMASS=192.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1coc(CNCCc2c[nH]cn2)c1 INCHI=InChI=1S/C10H13N3O/c1-2-10(14-5-1)7-11-4-3-9-6-12-8-13-9/h1-2,5-6,8,11H,3-4,7H2,(H,12,13) INCHIAUX=JGUMYETWJDLUNU-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352742 SCANS=9715 53.039421 344288.96875 56.050339 377291.03125 57.070782 528006.875 68.050072 144158.296875 69.045303 49369.222656 73.011276 159333.703125 73.419212 46805.425781 73.430496 52245.625 74.125923 52585.527344 74.301971 55526.894531 79.657143 53409.070312 80.049797 135609.890625 80.944809 51162.824219 81.034111 38804256.0 81.038048 451944.28125 81.041924 302337.625 81.04451 622719.875 83.049667 77223.28125 83.060944 934250.6875 84.700623 56102.726562 90.037697 10709918.0 92.551033 195713.921875 95.060806 19816570.0 98.060402 2571690.25 102.055344 138866.109375 107.060547 370427.0 110.060318 549065.5625 110.071564 2002116.0 112.087097 769963.0 118.024834 56857.253906 118.032242 3537673.25 119.016563 215039.859375 120.05442 63451.042969 122.071518 498765.15625 124.07933 52625.25 124.086983 3349068.25 130.049881 68150.773438 130.065308 70963.335938 136.033203 94454.085938 136.042557 6483635.0 145.075867 87940.523438 146.09964 2126580.5 147.091385 547086.6875 148.075882 217195.09375 148.087219 235723.375 157.076355 241017.078125 160.071869 149436.421875 163.086853 192010.109375 164.118149 1739531.5 170.593307 53031.175781 174.090805 106596.265625 174.102524 7466049.5 175.096588 3969334.25 192.068436 206495.640625 192.077499 433173.65625 192.113586 41872172.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352743 PEPMASS=214.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1coc(CNCCc2c[nH]cn2)c1 INCHI=InChI=1S/C10H13N3O/c1-2-10(14-5-1)7-11-4-3-9-6-12-8-13-9/h1-2,5-6,8,11H,3-4,7H2,(H,12,13) INCHIAUX=JGUMYETWJDLUNU-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352743 SCANS=9716 52.826561 1714.699585 53.039371 2510.740234 53.600109 1794.40564 68.048347 2121.635498 78.265213 1660.292114 80.406189 1689.490845 81.034088 306052.53125 82.037407 7392.497559 83.038322 2377.531738 83.049583 10584.594727 87.044456 3072.542725 88.159866 1810.250977 89.009392 2075.07666 92.549561 2220.614258 94.152351 1796.270264 95.049553 23842.892578 96.045029 6336.476074 99.453049 1874.908325 102.055206 7639.961914 104.047096 2078.782959 104.070557 3256.213623 111.038071 1644.681641 111.044273 110293.742188 118.065277 2708.757324 141.000092 2219.298096 146.060394 3076.745117 155.081573 2336.269287 160.075562 48202.496094 168.047379 12320.304688 177.403503 1974.070679 185.088043 2404.534668 188.087021 14651.714844 196.042389 4361.020996 197.068466 3709.385986 197.074295 3078.240723 197.087784 259334.8125 214.052505 28544.132812 214.094727 1264869.25 214.179352 9373.145508 214.196732 6738.194336 214.216324 5152.067871 214.25235 41256.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016352744 PEPMASS=269.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1ccco1 INCHI=InChI=1S/C12H20N4O3/c13-10(11(17)18)5-1-2-6-15-12(14)16-8-9-4-3-7-19-9/h3-4,7,10H,1-2,5-6,8,13H2,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=IFNRZBSERJEMDQ-JTQLQIEISA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352744 SCANS=9717 53.039459 243493.390625 53.605 300095.5625 56.705261 241677.3125 60.056469 1773010.5 67.289543 408752.34375 73.064346 836959.0625 81.034088 72429736.0 82.065178 401738.3125 84.073891 406165.6875 84.081337 23584016.0 85.065132 726545.0 86.071892 491140.59375 86.097076 2119375.75 92.551697 1024594.9375 98.060341 3045209.5 101.095047 4261845.5 102.09185 390793.03125 110.060257 1754190.625 111.09169 612851.4375 112.075897 902667.1875 122.096207 524962.125 126.1026 10046472.0 127.086609 909092.0625 128.070526 995331.9375 128.118256 3160647.5 129.102234 644661.0 130.086166 8760291.0 133.084885 369968.34375 140.081741 1818003.125 144.112991 67628096.0 144.135925 542480.25 147.112564 3310468.25 148.112106 558018.8125 154.097229 852185.1875 155.081284 521489.375 155.12912 928983.5625 157.144302 465129.15625 161.078751 315817.40625 163.12291 902351.1875 166.122421 3607524.0 170.116135 529643.3125 172.10762 6814280.5 188.108749 466212.375 188.126572 25802252.0 189.133926 633103.1875 191.117355 550686.875 206.127045 499241.625 208.144424 1776891.75 209.127869 1475459.625 210.112381 2729016.75 224.138962 15507718.0 224.161545 557951.0 225.170624 2297168.25 227.138474 933606.75 233.13913 815442.0625 251.149597 403307.59375 252.133774 11598010.0 262.046844 341906.78125 267.859772 339266.0625 269.065979 478940.125 269.099731 1610627.875 269.114166 1025300.375 269.160278 228101408.0 269.219757 1506695.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352745 PEPMASS=291.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCc1ccco1 INCHI=InChI=1S/C12H20N4O3/c13-10(11(17)18)5-1-2-6-15-12(14)16-8-9-4-3-7-19-9/h3-4,7,10H,1-2,5-6,8,13H2,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=IFNRZBSERJEMDQ-JTQLQIEISA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352745 SCANS=9718 56.160889 21336.015625 57.904121 18874.986328 61.513741 19687.527344 65.011452 19801.851562 72.78447 31839.800781 76.628052 22168.916016 81.03006 39684.519531 81.034126 141103.328125 90.976921 32152.435547 91.980392 22453.863281 92.552368 104994.03125 94.037643 45730.167969 97.187851 22976.835938 106.063141 148408.765625 108.053238 34320.074219 114.102829 138000.0 122.057487 62556.085938 137.104843 60689.496094 138.052292 28372.517578 148.084549 32233.671875 149.068497 318344.34375 150.05246 503752.0 150.099838 126763.851562 152.067886 66730.34375 162.099396 47272.257812 164.067642 58285.535156 165.111023 101214.28125 166.094864 2230233.5 176.079178 2494011.75 177.063339 101257.875 177.28862 22724.689453 179.126251 289675.59375 186.088211 49963.652344 187.119873 30050.974609 188.104141 43607.371094 189.789978 23837.904297 192.074371 45081.480469 192.097702 142402.703125 193.106049 126033.390625 194.089966 214532.65625 205.131378 126771.609375 206.090088 37341.265625 209.100769 135158.09375 210.108231 175109.984375 211.116501 293824.3125 212.115097 34361.660156 212.413208 21215.242188 223.116028 118471.59375 224.041763 20899.107422 229.075027 31857.496094 229.094055 172603.84375 229.141586 258936.21875 230.12648 265445.125 231.08667 35564.148438 231.110123 706462.0625 232.094025 746106.6875 232.129562 42764.875 238.373169 24871.177734 245.135925 126197.757812 246.120865 78584.476562 247.15242 2734731.75 249.120392 431569.4375 250.010468 114525.882812 250.047348 70387.226562 255.122391 32890.132812 256.104797 101716.359375 273.131653 1027159.75 274.115631 1175380.625 291.07486 131490.390625 291.088074 113650.671875 291.142151 18657798.0 291.193298 54727.707031 291.210052 114977.507812 291.229431 51187.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016352746 PEPMASS=269.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C12H20N4O3/c13-12(14)15-6-2-1-5-10(11(17)18)16-8-9-4-3-7-19-9/h3-4,7,10,16H,1-2,5-6,8H2,(H,17,18)(H4,13,14,15)/t10-/m0/s1 INCHIAUX=UOKRINBWGNCWIS-JTQLQIEISA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352746 SCANS=9719 53.039459 243493.390625 53.605 300095.5625 56.705261 241677.3125 60.056469 1773010.5 67.289543 408752.34375 73.064346 836959.0625 81.034088 72429736.0 82.065178 401738.3125 84.073891 406165.6875 84.081337 23584016.0 85.065132 726545.0 86.071892 491140.59375 86.097076 2119375.75 92.551697 1024594.9375 98.060341 3045209.5 101.095047 4261845.5 102.09185 390793.03125 110.060257 1754190.625 111.09169 612851.4375 112.075897 902667.1875 122.096207 524962.125 126.1026 10046472.0 127.086609 909092.0625 128.070526 995331.9375 128.118256 3160647.5 129.102234 644661.0 130.086166 8760291.0 133.084885 369968.34375 140.081741 1818003.125 144.112991 67628096.0 144.135925 542480.25 147.112564 3310468.25 148.112106 558018.8125 154.097229 852185.1875 155.081284 521489.375 155.12912 928983.5625 157.144302 465129.15625 161.078751 315817.40625 163.12291 902351.1875 166.122421 3607524.0 170.116135 529643.3125 172.10762 6814280.5 188.108749 466212.375 188.126572 25802252.0 189.133926 633103.1875 191.117355 550686.875 206.127045 499241.625 208.144424 1776891.75 209.127869 1475459.625 210.112381 2729016.75 224.138962 15507718.0 224.161545 557951.0 225.170624 2297168.25 227.138474 933606.75 233.13913 815442.0625 251.149597 403307.59375 252.133774 11598010.0 262.046844 341906.78125 267.859772 339266.0625 269.065979 478940.125 269.099731 1610627.875 269.114166 1025300.375 269.160278 228101408.0 269.219757 1506695.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352747 PEPMASS=291.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C12H20N4O3/c13-12(14)15-6-2-1-5-10(11(17)18)16-8-9-4-3-7-19-9/h3-4,7,10,16H,1-2,5-6,8H2,(H,17,18)(H4,13,14,15)/t10-/m0/s1 INCHIAUX=UOKRINBWGNCWIS-JTQLQIEISA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352747 SCANS=9720 56.160889 21336.015625 57.904121 18874.986328 61.513741 19687.527344 65.011452 19801.851562 72.78447 31839.800781 76.628052 22168.916016 81.03006 39684.519531 81.034126 141103.328125 90.976921 32152.435547 91.980392 22453.863281 92.552368 104994.03125 94.037643 45730.167969 97.187851 22976.835938 106.063141 148408.765625 108.053238 34320.074219 114.102829 138000.0 122.057487 62556.085938 137.104843 60689.496094 138.052292 28372.517578 148.084549 32233.671875 149.068497 318344.34375 150.05246 503752.0 150.099838 126763.851562 152.067886 66730.34375 162.099396 47272.257812 164.067642 58285.535156 165.111023 101214.28125 166.094864 2230233.5 176.079178 2494011.75 177.063339 101257.875 177.28862 22724.689453 179.126251 289675.59375 186.088211 49963.652344 187.119873 30050.974609 188.104141 43607.371094 189.789978 23837.904297 192.074371 45081.480469 192.097702 142402.703125 193.106049 126033.390625 194.089966 214532.65625 205.131378 126771.609375 206.090088 37341.265625 209.100769 135158.09375 210.108231 175109.984375 211.116501 293824.3125 212.115097 34361.660156 212.413208 21215.242188 223.116028 118471.59375 224.041763 20899.107422 229.075027 31857.496094 229.094055 172603.84375 229.141586 258936.21875 230.12648 265445.125 231.08667 35564.148438 231.110123 706462.0625 232.094025 746106.6875 232.129562 42764.875 238.373169 24871.177734 245.135925 126197.757812 246.120865 78584.476562 247.15242 2734731.75 249.120392 431569.4375 250.010468 114525.882812 250.047348 70387.226562 255.122391 32890.132812 256.104797 101716.359375 273.131653 1027159.75 274.115631 1175380.625 291.07486 131490.390625 291.088074 113650.671875 291.142151 18657798.0 291.193298 54727.707031 291.210052 114977.507812 291.229431 51187.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016352748 PEPMASS=212.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1Cc1ccco1 INCHI=InChI=1S/C10H13NO4/c12-7-4-9(10(13)14)11(5-7)6-8-2-1-3-15-8/h1-3,7,9,12H,4-6H2,(H,13,14) INCHIAUX=NNAJBDHMQNEWPA-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352748 SCANS=9721 53.039391 27552.384766 54.072609 7184.532227 61.056721 7696.314453 66.032501 6473.833496 69.3675 6691.590332 71.978661 12539.463867 71.982742 375420.46875 71.985771 7312.061035 76.866333 8242.914062 81.021446 13286.638672 81.024338 19799.798828 81.034042 4512846.0 84.044853 13962.911133 86.010063 14525.383789 86.015343 435784.59375 86.020828 10956.364258 90.977089 145444.625 92.548363 8918.298828 92.55307 11667.134766 104.992813 17319.8125 112.825661 8774.525391 130.049881 141659.375 144.020142 22749.332031 144.065231 29398.427734 175.779602 9877.327148 212.091293 843706.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352749 PEPMASS=212.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1Cc1ccco1 INCHI=InChI=1S/C10H13NO4/c12-7-4-9(10(13)14)11(5-7)6-8-2-1-3-15-8/h1-3,7,9,12H,4-6H2,(H,13,14) INCHIAUX=NNAJBDHMQNEWPA-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352749 SCANS=9722 51.0238 2869.473877 53.014389 1951.095581 53.02227 2360.908447 53.03936 17801.617188 56.35656 2050.891846 57.560848 2012.154175 58.38184 1891.06897 66.551537 1854.191162 68.023651 2110.935303 71.663963 2087.964844 81.012894 3987.218018 81.02153 3189.788086 81.034103 2256817.75 81.044037 14935.577148 81.052628 3450.60791 84.754936 2341.259766 87.044579 328349.75 88.02211 4521.324707 91.054863 3466.667969 92.551308 7329.657715 109.064972 17143.986328 111.031509 15269.274414 112.076103 14690.230469 113.005547 10873.243164 120.547623 2283.883789 126.054962 523463.53125 130.086212 46913.050781 140.016403 10959.483398 143.8629 2529.480469 154.12291 3027.200439 166.031937 8412.071289 166.121964 3925.566162 212.037384 158939.875 212.091522 355681.25 212.127274 267790.125 212.236542 9161.724609 216.274979 2511.772217 217.655563 2188.938965 END IONS BEGIN IONS TITLE=CCMSLIB00016352750 PEPMASS=278.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccco1 INCHI=InChI=1S/C14H15NO5/c16-12-4-3-9(7-13(12)17)6-11(14(18)19)15-8-10-2-1-5-20-10/h1-5,7,11,15-17H,6,8H2,(H,18,19) INCHIAUX=MNUUVBBAHFWOOE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352750 SCANS=9723 51.581261 6233.166504 52.23877 6155.916504 53.039429 68559.851562 59.038898 7529.810059 71.982658 31818.154297 81.021507 12408.942383 81.034073 6037314.5 81.044037 38630.746094 81.052612 10715.520508 82.045776 7980.433105 85.018837 60380.914062 86.015404 27032.265625 90.977173 14933.117188 92.552742 18503.517578 92.916977 7291.438477 98.520897 7710.769531 109.950401 7518.378418 125.406662 8755.056641 137.059891 8912.347656 143.183701 8209.992188 147.043869 7815.533691 148.034241 9550.818359 152.070084 12969.708984 164.058899 7626.185059 164.070236 312798.65625 165.05452 16588.767578 172.820877 8268.370117 175.038406 10214.085938 187.074402 10230.900391 193.049591 100813.226562 196.059509 11966.027344 197.059906 20193.900391 210.075562 192737.109375 210.09465 11706.62207 214.086029 22016.1875 215.069977 55518.777344 232.09671 124376.289062 243.064865 9108.297852 260.091125 96562.148438 261.0755 47200.996094 278.101746 326902.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016352751 PEPMASS=300.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCc1ccco1 INCHI=InChI=1S/C14H15NO5/c16-12-4-3-9(7-13(12)17)6-11(14(18)19)15-8-10-2-1-5-20-10/h1-5,7,11,15-17H,6,8H2,(H,18,19) INCHIAUX=MNUUVBBAHFWOOE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352751 SCANS=9724 54.307892 1591.499023 55.82909 1871.940918 75.020157 3120.431641 81.034027 27189.794922 90.977188 1892.945801 92.552116 3307.705078 104.543228 2156.979248 106.421608 2257.713135 116.084663 2258.8125 118.105331 2287.116211 122.312759 1982.42981 131.010025 8348.516602 174.0522 8853.833984 194.561111 2690.949463 203.031509 7697.615234 232.058105 13144.365234 256.093872 45267.105469 300.083496 762237.5 300.151733 3286.343506 300.289856 5045.321289 304.632477 2087.312988 END IONS BEGIN IONS TITLE=CCMSLIB00016352752 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H17NO3/c1-8(2)6-10(11(13)14)12-7-9-4-3-5-15-9/h3-5,8,10,12H,6-7H2,1-2H3,(H,13,14) INCHIAUX=SQSSNWQNMWFYLO-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352752 SCANS=9725 50.76218 27096.701172 52.03167 51072.648438 52.62582 28224.851562 53.039551 250808.34375 58.19355 32388.638672 63.971661 31582.332031 64.485687 29075.072266 70.998306 32951.851562 81.024147 229775.8125 81.034111 40353144.0 81.041878 198789.140625 81.044113 231780.265625 81.054901 37618.953125 90.000076 35526.695312 91.054787 121411.359375 92.551437 106534.523438 92.876137 36111.941406 97.052628 91298.859375 102.607658 36537.925781 120.000839 33912.023438 134.790161 36779.011719 149.728348 34233.378906 166.123108 140882.390625 186.94429 38180.761719 187.639221 37131.664062 195.117081 51019.984375 212.108612 52322.847656 212.12735 535038.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016352753 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H17NO3/c1-8(2)6-10(11(13)14)12-7-9-4-3-5-15-9/h3-5,8,10,12H,6-7H2,1-2H3,(H,13,14) INCHIAUX=SQSSNWQNMWFYLO-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352753 SCANS=9726 50.389431 59856.015625 53.03941 725399.25 53.074261 76968.304688 59.787609 76872.398438 64.158989 76151.296875 66.392883 83428.953125 81.024139 430716.09375 81.034103 74438032.0 81.044197 462748.90625 81.046638 153595.4375 81.052757 101989.109375 92.548317 178787.90625 92.554581 285473.40625 94.285858 80264.085938 97.052902 147208.5 97.513023 80993.390625 101.036369 93891.820312 138.093155 87706.085938 138.308273 89564.039062 150.409714 92942.257812 166.122864 235160.96875 212.127884 913041.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352754 PEPMASS=220.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccco1 INCHI=InChI=1S/C8H13NO4S/c1-9(4-6-14(10,11)12)7-8-3-2-5-13-8/h2-3,5H,4,6-7H2,1H3,(H,10,11,12) INCHIAUX=RIDSQFWYOXZLHS-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352754 SCANS=9727 52.031681 307332.5625 53.03941 2546831.75 59.253979 268869.78125 61.08025 296704.0625 62.214741 274179.125 66.333458 265214.78125 67.844543 254005.171875 79.548973 325204.125 81.015381 534216.6875 81.024117 1611536.125 81.026253 1382921.5 81.034073 282969984.0 81.044189 1789390.125 81.046631 449182.40625 81.05542 513289.8125 92.54789 391561.34375 92.553101 991894.375 96.049896 383903.09375 124.590637 389323.34375 138.022064 962680.3125 145.866745 356932.15625 193.713867 326876.53125 194.720505 320684.1875 220.063553 9584497.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352755 PEPMASS=237.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)Cc1ccco1 INCHI=InChI=1S/C8H13NO4S/c1-9(4-6-14(10,11)12)7-8-3-2-5-13-8/h2-3,5H,4,6-7H2,1H3,(H,10,11,12) INCHIAUX=RIDSQFWYOXZLHS-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352755 SCANS=9728 53.039421 97061.335938 55.015209 23474.90625 81.012604 21168.791016 81.024033 98945.195312 81.034081 15602738.0 81.044197 105038.265625 92.548691 79462.96875 92.555077 53048.59375 104.935966 21202.910156 138.021774 77544.546875 220.019394 64517.042969 220.063461 9273573.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352756 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H15NO5/c1-7(17-8(2)13)10(11(14)15)12-6-9-4-3-5-16-9/h3-5,7,10,12H,6H2,1-2H3,(H,14,15)/t7-,10+/m1/s1 INCHIAUX=DCKTXABIZCEDLM-XCBNKYQSSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352756 SCANS=9729 53.039429 67686.976562 56.276939 10706.09082 62.178829 7388.432129 81.01268 9094.25 81.024162 49476.050781 81.034103 7770137.5 81.044113 43592.949219 81.047043 21047.587891 82.037399 1137422.5 92.552254 51124.910156 95.049538 16760.9375 107.049454 55644.320312 108.052727 46449.011719 110.060249 136702.921875 111.063583 95278.328125 118.073631 13269.59668 119.068443 15747.551758 121.064888 15825.199219 130.065155 203026.265625 131.068527 258837.890625 132.08075 135959.03125 133.084167 208776.6875 133.091919 6315.100098 136.075668 8673.924805 140.456711 9339.375977 143.072647 17869.259766 144.080673 1863719.75 145.060379 20337.855469 145.084106 3410673.5 149.127213 9505.680664 155.069595 8433.250977 156.08075 150194.40625 157.084122 385506.625 159.091492 15066.25293 160.094604 30124.832031 168.077026 63753.9375 169.083939 92127.898438 170.091599 10681.552734 181.085739 94447.21875 182.092941 288649.90625 183.099777 93855.382812 192.075806 55351.398438 195.099838 32901.503906 196.110123 47404.632812 197.078552 9470.977539 197.11528 365575.03125 200.090805 11940.487305 207.099518 278951.65625 209.081314 11101.936523 210.086044 67415.914062 213.110489 59953.316406 223.094421 11110.978516 224.106674 111323.359375 225.063782 33175.507812 225.074432 21733.724609 225.109955 4949976.5 225.155579 25610.345703 225.168793 13709.427734 242.099457 79100.429688 242.136642 308400.96875 242.210815 22009.310547 242.284317 18818.896484 246.578354 8618.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016352757 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H15NO5/c1-7(17-8(2)13)10(11(14)15)12-6-9-4-3-5-16-9/h3-5,7,10,12H,6H2,1-2H3,(H,14,15)/t7-,10+/m1/s1 INCHIAUX=DCKTXABIZCEDLM-XCBNKYQSSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352757 SCANS=9730 52.95137 18853.408203 53.039452 310811.15625 70.700241 21579.3125 78.098007 22947.332031 81.015663 37389.335938 81.024162 163765.390625 81.034119 26502168.0 81.044212 169789.390625 82.03743 42113.851562 92.54818 50062.230469 92.553574 64335.0 102.05555 37055.855469 113.832352 23329.828125 136.075607 50936.558594 144.080673 85482.578125 145.084106 127693.09375 172.361557 31678.0 182.080902 284931.15625 214.522095 23267.447266 224.091751 35407.707031 225.109985 218384.734375 231.3349 28027.716797 242.101624 489982.21875 242.284332 26743.365234 END IONS BEGIN IONS TITLE=CCMSLIB00016352758 PEPMASS=264.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H15NO5/c1-7(17-8(2)13)10(11(14)15)12-6-9-4-3-5-16-9/h3-5,7,10,12H,6H2,1-2H3,(H,14,15)/t7-,10+/m1/s1 INCHIAUX=DCKTXABIZCEDLM-XCBNKYQSSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352758 SCANS=9731 50.580479 2012.856445 51.023891 1982.511353 53.039391 15284.539062 56.139389 2241.130371 57.004929 2135.715576 64.282463 2395.955811 69.693329 2298.071045 70.065742 10228.267578 81.034111 1901093.625 81.037933 23008.363281 81.044067 11494.304688 81.0466 3849.449707 86.060562 6546.65918 87.044609 19666.46875 89.675987 2499.284424 89.835907 2343.587158 92.5532 12576.80957 95.012741 2806.385986 95.049507 7779.95752 95.060829 11177.144531 96.044907 8086.176758 98.060417 131135.390625 98.065651 2073.689453 104.070808 10797.879883 105.070229 7310.588379 114.054817 3271.326416 115.054268 12049.90332 116.070778 319696.25 117.070084 4319.041992 121.064857 3221.340576 124.075897 11918.139648 124.087067 16036.261719 133.064697 21508.628906 136.075623 3112.123779 138.091324 6367.537598 138.101959 4644.099121 150.092026 4018.108398 150.102493 20980.796875 156.065308 2813.651611 160.074081 3138.378174 161.059494 470236.09375 163.086334 7561.911133 164.070343 29299.253906 170.117142 8633.959961 176.068481 2832.821777 177.078506 2558.147461 178.084122 17355.939453 182.081055 184583.9375 182.115067 4803.150391 182.129059 10584.917969 184.096527 8944.597656 184.144363 10303.205078 191.105621 3045.853027 196.144821 3083.920166 202.048248 4157.090332 202.083359 19452.033203 204.062958 44824.824219 206.129044 11786.59668 232.143875 3678.107666 246.073288 274139.71875 246.113449 5750.397461 264.079559 4376.546387 264.122833 498923.75 264.168945 219146.59375 264.195129 7850.677246 264.231537 6957.526855 END IONS BEGIN IONS TITLE=CCMSLIB00016352759 PEPMASS=300.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C13H17NO7/c15-11(16)3-4-12(17)21-7-5-10(13(18)19)14-8-9-2-1-6-20-9/h1-2,6,10,14H,3-5,7-8H2,(H,15,16)(H,18,19)/t10-/m0/s1 INCHIAUX=YSWKCDNJPODUNJ-JTQLQIEISA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352759 SCANS=9732 53.039371 346039.0 67.722801 34145.46875 81.024033 218754.390625 81.034073 35967364.0 81.044144 221758.203125 81.046661 59868.347656 83.286789 40400.296875 87.511017 33099.253906 92.548981 83971.929688 92.554062 60045.667969 92.660988 38019.691406 99.38018 45946.386719 99.835701 39194.246094 102.05542 101242.125 117.167259 40546.433594 129.161316 45559.882812 136.075378 259303.96875 154.08577 51839.128906 163.042892 46205.339844 182.081024 637997.625 191.339554 45182.945312 200.091309 251092.53125 202.070831 61894.210938 208.667313 37308.910156 210.770676 46197.308594 220.081116 79253.726562 226.042175 42477.230469 300.071899 97343.09375 300.107147 3425859.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352760 PEPMASS=322.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C13H17NO7/c15-11(16)3-4-12(17)21-7-5-10(13(18)19)14-8-9-2-1-6-20-9/h1-2,6,10,14H,3-5,7-8H2,(H,15,16)(H,18,19)/t10-/m0/s1 INCHIAUX=YSWKCDNJPODUNJ-JTQLQIEISA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352760 SCANS=9733 56.050209 4317.33252 61.935051 4475.181641 68.840561 3947.433105 70.246361 4089.854492 78.328239 4989.661133 80.521461 10264.723633 81.034073 432822.75 81.038269 7956.092285 82.037567 31663.564453 83.04937 5572.145508 92.549881 7516.138672 96.045013 6172.35791 96.081367 4734.02832 105.070084 5649.319824 114.054977 16886.697266 115.054459 11697.722656 122.362991 4790.39209 130.063965 4690.304199 131.06897 5168.850098 132.042007 11977.582031 132.065308 44412.976562 133.06456 17356.84375 135.97934 4305.216309 138.090988 30445.859375 141.00412 6057.177734 141.015625 298951.59375 141.026749 11799.546875 144.080719 83780.398438 145.084259 77116.828125 148.072937 20311.728516 149.451782 5632.202637 160.073013 380623.71875 160.086761 11017.521484 161.059494 118845.898438 174.075729 7801.28125 176.067795 50441.902344 178.083755 20050.337891 180.064041 9249.875 182.080566 15885.492188 188.76236 5374.817383 190.085693 18925.677734 191.089325 20115.236328 195.100266 5993.034668 196.058426 5761.663574 197.041824 361643.875 197.056305 6343.62207 197.115326 8376.860352 204.062927 295629.75 210.071762 7654.623047 211.094315 9433.237305 212.104614 5031.554688 213.109924 4902.870117 221.041962 7133.623535 222.073135 92210.023438 222.093796 7591.344727 224.053284 7471.700195 224.105927 23318.902344 225.037003 25911.283203 225.110031 46020.589844 241.055267 39325.421875 242.062286 11578.433594 242.667038 5028.975586 254.062347 19857.087891 260.089264 11920.186523 277.067352 19828.724609 278.099915 54932.277344 304.078857 53250.453125 305.135437 36348.363281 322.08902 2474944.25 322.166595 20008.835938 322.190613 7081.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016352761 PEPMASS=202.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2ccco2)cc1 INCHI=InChI=1S/C13H15NO/c1-2-5-12(6-3-1)8-9-14-11-13-7-4-10-15-13/h1-7,10,14H,8-9,11H2 INCHIAUX=PAZJDKKSVLFGPT-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352761 SCANS=9734 50.01569 210626.09375 51.02364 410947.4375 52.03125 192522.453125 53.039398 2679422.25 80.680107 127201.554688 80.68605 111302.78125 80.953934 55211.253906 80.962059 46995.671875 80.995758 56664.757812 81.010033 152646.625 81.01545 341240.6875 81.018517 289983.9375 81.021141 722539.0 81.024147 1964484.25 81.026161 1918032.125 81.034058 282384576.0 81.041817 1255007.75 81.044083 2041795.625 81.046883 638634.5625 81.04985 379266.5 81.052711 88155.84375 81.055382 323860.28125 81.058357 59706.03125 81.060791 80819.40625 81.064194 49952.703125 81.069717 64132.304688 81.097572 47262.273438 81.128677 65745.828125 81.384323 106268.539062 81.390244 120176.796875 92.552368 84979.734375 105.071068 158548.984375 117.07045 191161.9375 120.080803 3483431.5 129.070084 323874.53125 134.097168 42573.851562 141.069519 651192.75 143.085785 76258.117188 154.122162 52880.660156 157.101486 45810.046875 167.085205 454838.78125 185.095581 407382.3125 202.12233 3916787.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352762 PEPMASS=202.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCc2ccco2)cc1 INCHI=InChI=1S/C13H15NO/c1-2-5-12(6-3-1)8-9-14-11-13-7-4-10-15-13/h1-7,10,14H,8-9,11H2 INCHIAUX=PAZJDKKSVLFGPT-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352762 SCANS=9735 52.031551 39309.617188 53.039471 314040.46875 80.682968 32675.763672 81.015327 53498.117188 81.034103 34583636.0 81.044083 221143.828125 81.387703 45704.777344 92.552238 71117.476562 111.7658 32827.976562 120.080788 474051.4375 129.069321 33923.183594 133.164978 31780.427734 141.069489 89558.421875 167.085159 107297.734375 185.095306 91943.8125 202.122421 1377721.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352763 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCc3ccco3)c2c1 INCHI=InChI=1S/C15H16N2O2/c18-12-3-4-15-14(8-12)11(9-17-15)5-6-16-10-13-2-1-7-19-13/h1-4,7-9,16-18H,5-6,10H2 INCHIAUX=JNXJEZTWHOCJPL-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352763 SCANS=9736 50.016171 3698.567871 51.023941 9150.063477 52.03162 6254.714844 53.039398 58380.011719 53.146271 3042.509766 55.018959 13291.148438 60.02454 14095.050781 63.024231 3328.325439 65.039543 4695.375 67.38401 3565.897949 69.034271 4123.359375 73.951851 3446.735107 77.039513 6490.396484 79.054832 15873.535156 81.012947 7275.345703 81.021202 17367.349609 81.024094 36732.882812 81.026169 40276.152344 81.034103 6744228.0 81.041763 31905.816406 81.04409 53815.644531 81.046959 15135.641602 81.049316 6922.467285 81.052673 8951.225586 82.037109 5544.309082 92.553627 19955.332031 95.050056 5282.432129 103.054359 10209.641602 105.070488 8984.245117 107.049393 258166.03125 107.054962 4444.803711 110.052383 6181.994141 110.060303 215630.578125 115.054451 53780.445312 117.057442 29164.322266 117.070374 12774.197266 118.064949 5609.262695 120.080811 7310.478516 130.064941 13550.655273 131.048264 22985.970703 132.04364 19769.847656 132.080734 164651.59375 132.088745 4740.585449 133.052109 46254.667969 133.064407 23147.828125 134.059799 77508.359375 142.065689 29542.896484 143.04834 5206.174316 143.072937 14803.355469 144.056717 10837.802734 144.080353 27253.119141 145.055023 3263.372559 145.064514 105417.695312 146.028839 7307.47168 146.059875 1406059.0 147.067642 67587.53125 148.0755 950416.125 148.099731 6542.026367 154.064682 26027.044922 154.122589 6848.634277 155.060425 9022.467773 155.072235 13113.186523 156.080368 14483.213867 158.059509 34844.160156 159.067535 141121.625 160.016266 13432.958008 160.039627 38673.195312 160.047424 71195.671875 160.053757 65090.78125 160.0755 13759297.0 160.097168 67648.203125 160.103378 97249.632812 160.127182 18049.318359 162.091141 68116.335938 165.06929 7293.891602 167.073059 6878.663574 167.085083 48844.273438 168.079468 8622.110352 169.088928 8512.90625 170.048264 3852.175781 170.05983 202727.203125 170.074112 8108.349121 170.095886 27994.601562 171.067673 101923.851562 172.075363 2271121.0 172.105774 17377.056641 174.054092 20361.744141 174.091019 68332.289062 175.086166 94438.234375 176.092926 11937.024414 177.070419 9154.954102 180.07988 9783.203125 181.06366 5137.593262 182.060074 11420.908203 182.096146 6232.331055 183.067535 313935.96875 184.075485 288798.125 184.09314 4953.13916 184.111618 40458.214844 185.08313 39054.230469 185.095978 6671.845215 186.054581 8604.201172 186.091019 15517.375977 189.102127 196656.0 191.118469 4411.450684 193.089325 7144.384766 194.059769 13577.984375 194.067978 6929.176758 194.096191 599006.1875 194.133057 5947.537598 195.080719 59089.328125 195.101944 7977.170898 196.056793 7515.59668 196.07547 291347.5 196.093811 8759.074219 197.083237 885805.3125 198.05426 14849.544922 198.091217 210768.96875 198.110046 9607.176758 199.061691 17261.214844 200.107071 7370.172852 204.081253 36475.972656 205.088028 15479.658203 207.067749 127147.632812 207.082794 3374.004395 208.074753 6975.887207 209.083847 16837.099609 210.055145 6366.472656 210.090714 93146.585938 211.06279 16001.460938 211.098663 72282.070312 212.071564 39305.082031 212.106613 1160533.25 214.085342 17622.082031 220.075897 28491.345703 221.083817 20646.367188 222.090927 963127.5625 223.095337 6337.803711 225.078064 209405.359375 228.101547 93103.632812 238.085159 31122.314453 240.036301 16353.606445 240.050293 39121.183594 240.060791 28579.253906 240.101471 6444921.0 240.141891 46016.199219 240.151947 54871.375 240.16629 14212.637695 240.195709 7894.406738 257.12796 358871.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016352764 PEPMASS=206.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCc1ccco1 INCHI=InChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11) INCHIAUX=HKTRCFGIKAIPHE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352764 SCANS=9737 53.03944 6335.901367 60.296741 1659.281616 62.894032 1639.364014 62.982479 4473.417969 66.924568 1834.128052 68.234596 1685.741699 73.072403 2199.900146 74.1866 1675.174438 74.301826 1570.466797 81.034073 658490.0 81.044273 5813.981934 92.553383 7902.502441 95.049553 4188.141113 95.060753 31298.833984 95.06665 2531.318115 98.667328 1741.955688 99.296967 1740.071167 100.3573 1899.615967 105.070183 8046.359863 105.157913 1705.094116 107.060623 2499.746094 109.026268 6602.773438 112.075958 22190.978516 112.087318 2276.795654 124.075844 48445.550781 124.087013 48339.871094 126.10276 15741.054688 132.251816 1838.104126 138.102539 27911.121094 146.310776 2086.845459 147.090057 2349.775879 162.01384 4889.083008 162.050293 2270.275391 163.086136 6807.153809 164.11908 3250.402588 175.086853 8456.473633 188.068542 2587.025635 188.118042 17154.833984 189.074203 4837.285645 189.102234 6013.342773 204.085007 2192.357666 206.022308 3145.340576 206.078171 12130.449219 206.12851 449981.59375 206.189728 22753.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352765 PEPMASS=228.03 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCc1ccco1 INCHI=InChI=1S/C7H11NO4S/c9-13(10,11)5-3-8-6-7-2-1-4-12-7/h1-2,4,8H,3,5-6H2,(H,9,10,11) INCHIAUX=HKTRCFGIKAIPHE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352765 SCANS=9738 53.039429 13729.353516 54.490719 9614.674805 58.726261 10498.1875 68.09317 9002.976562 69.285011 12485.239258 70.148598 9350.926758 81.034073 2445123.5 90.977211 122084.09375 91.980431 56687.960938 92.550056 24491.166016 120.042053 314374.46875 124.075996 16632.1875 130.977386 54976.976562 145.988068 88288.429688 148.003525 174609.875 148.014145 19332.8125 148.072968 27459.628906 149.698914 11782.77832 159.96727 24035.335938 160.00354 227549.953125 171.80661 10575.201172 179.953842 11338.722656 210.019669 27810.626953 228.029572 2149193.0 228.110306 37202.640625 228.268066 15964.219727 246.041534 21194.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016352766 PEPMASS=241.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1coc(CNCCc2c[nH]c3ccccc23)c1 INCHI=InChI=1S/C15H16N2O/c1-2-6-15-14(5-1)12(10-17-15)7-8-16-11-13-4-3-9-18-13/h1-6,9-10,16-17H,7-8,11H2 INCHIAUX=FELGUJHGLNZYPV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352766 SCANS=9739 53.039501 411427.0625 56.02607 145863.96875 64.336311 140523.34375 79.055054 122216.125 81.034088 58088200.0 81.043823 324498.125 92.552032 414180.6875 97.039909 117043.476562 107.049316 2069104.625 110.06028 3990019.75 115.054733 129990.234375 117.057716 158946.4375 117.070129 251756.828125 118.06517 343146.375 129.069656 345039.59375 130.065063 8300292.0 131.072845 121945.390625 132.070572 295944.78125 132.080673 6595686.5 132.091141 126243.609375 143.072968 862274.0625 144.0569 708026.1875 144.062088 310260.78125 144.080612 98009384.0 144.103882 697636.5 144.110886 238087.421875 154.06514 367046.125 155.072571 255013.234375 156.080612 9959360.0 159.091721 1083584.25 167.072617 1062320.5 168.080612 2605931.5 169.088806 313347.9375 180.080582 1622264.125 181.072021 232772.6875 181.088287 7118397.0 182.096207 2078167.625 191.072556 1118149.875 194.096252 574191.375 195.103363 627985.0625 196.074829 155451.234375 196.093369 252241.46875 196.111847 7204407.0 198.090073 283346.34375 204.080612 204212.859375 206.096146 5482101.0 206.111435 110657.382812 209.083359 1335184.75 212.107056 1056740.625 214.13736 127193.890625 222.090866 296264.65625 224.060791 573087.5 224.069763 356638.71875 224.106598 86888752.0 224.142639 540568.75 224.151978 648891.875 241.109726 146804.015625 241.132935 4527192.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352767 PEPMASS=241.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1coc(CNCCc2c[nH]c3ccccc23)c1 INCHI=InChI=1S/C15H16N2O/c1-2-6-15-14(5-1)12(10-17-15)7-8-16-11-13-4-3-9-18-13/h1-6,9-10,16-17H,7-8,11H2 INCHIAUX=FELGUJHGLNZYPV-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352767 SCANS=9740 50.550571 41253.914062 52.728008 37675.457031 53.03952 98960.625 53.167599 37643.699219 54.318821 44754.738281 56.561089 35205.6875 59.69376 44282.355469 64.928963 47327.871094 66.038162 43890.621094 78.394707 51045.320312 81.034073 13144227.0 91.537628 50070.097656 92.551826 86033.515625 102.237648 46968.972656 104.971527 53739.34375 107.049438 420680.40625 107.197021 52771.15625 110.053497 89071.484375 110.060364 1032579.375 118.065132 123928.085938 129.06955 83382.828125 130.065079 1803705.875 132.080719 1365141.0 142.13295 44679.167969 143.073059 136054.109375 144.057449 165417.59375 144.080612 22711040.0 144.104126 129651.414062 156.067932 78123.90625 156.080704 1848958.75 159.091019 234507.46875 167.073196 203622.953125 168.080566 517527.15625 169.087845 97550.25 180.080429 367802.3125 181.072342 84708.820312 181.088303 1573121.75 182.096237 405128.1875 191.07251 251901.640625 194.09697 106688.882812 195.103638 174673.40625 196.111832 1689155.625 198.08934 118401.742188 199.159531 57225.941406 206.096161 1228005.0 209.083374 340535.34375 212.1064 220263.25 224.106567 22418556.0 224.152451 146094.25 238.11116 54315.867188 241.105026 503245.96875 241.133041 1303373.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352768 PEPMASS=218.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccco2)cc1 INCHI=InChI=1S/C13H15NO2/c15-12-5-3-11(4-6-12)7-8-14-10-13-2-1-9-16-13/h1-6,9,14-15H,7-8,10H2 INCHIAUX=DJRCHAVJDCNUQC-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352768 SCANS=9741 50.016029 32819.527344 51.023689 36741.964844 53.039459 342128.21875 60.220798 27397.890625 60.58997 28256.808594 80.683151 37793.433594 81.012779 69665.21875 81.018494 72833.140625 81.024139 306749.125 81.034073 45671948.0 81.052757 75574.382812 91.054543 45952.785156 92.550827 156596.046875 92.555862 37186.480469 96.242073 33836.609375 119.049347 84119.421875 121.064796 1277763.0 121.073662 59277.855469 132.301773 35302.757812 133.064499 62645.332031 136.075409 813593.625 141.905121 32786.863281 145.064529 91068.335938 183.080551 60094.996094 192.972107 39153.015625 201.090393 323351.71875 218.095673 51065.570312 218.117188 2087905.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352769 PEPMASS=218.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCc2ccco2)cc1 INCHI=InChI=1S/C13H15NO2/c15-12-5-3-11(4-6-12)7-8-14-10-13-2-1-9-16-13/h1-6,9,14-15H,7-8,10H2 INCHIAUX=DJRCHAVJDCNUQC-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch2_P2_D6.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352769 SCANS=9742 51.02372 198317.34375 51.476959 120080.679688 53.039429 1375097.875 66.681648 156020.28125 73.73999 158204.484375 81.024094 791728.0 81.026283 812392.4375 81.034058 162408832.0 81.044144 1083393.375 81.049583 269502.03125 81.055473 211057.84375 92.552094 1020061.5 119.048714 204163.375 121.057983 101141.835938 121.064774 5234132.0 124.080162 172701.34375 136.075333 2520896.75 157.064789 189890.65625 201.090912 1378504.625 216.032608 174252.90625 218.095322 242908.1875 218.117218 9426352.0 218.138855 215098.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352770 PEPMASS=328.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19(22)23/h21H,4-18H2,1-3H3,(H,22,23) INCHIAUX=WMLFEPOIBXSCDW-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352770 SCANS=9743 51.503639 2501.242188 57.070091 22427.066406 57.073071 6482.987793 58.065269 46985.976562 58.068329 6145.176758 62.686932 2496.640137 63.471371 2278.478027 65.031914 2573.984619 66.296013 2272.43042 70.577026 5338.402344 70.580223 2670.436279 71.085487 26602.671875 71.089653 6197.308594 72.080681 29691.576172 73.084267 5110.325195 80.026329 2753.797852 82.078178 5054.020996 82.082581 2728.045898 85.100891 25323.458984 86.060593 95058.25 86.096977 65297.71875 87.044594 75172.710938 87.049339 4741.805176 87.100227 20723.134766 92.549454 7981.244141 92.55545 6159.611816 93.955971 2578.644775 104.07093 44322.339844 130.352478 2803.402588 134.288818 2906.926025 158.130096 3093.836426 168.20784 2669.80957 174.097275 3453.669434 192.214111 3168.57666 213.926514 3169.812988 237.419678 3196.280029 242.283676 69812.90625 256.298645 8933.714844 257.302368 37886.078125 268.300201 12845.325195 282.250122 12676.989258 282.315155 2000322.25 282.365662 8986.37793 282.379425 11037.750977 283.318451 58068.773438 297.33432 45342.710938 300.271179 4300.136719 310.31012 30907.287109 310.3461 8048.962891 311.349915 90261.257812 328.216888 7509.625977 328.239288 23150.505859 328.256042 17762.712891 328.320831 3236569.0 328.356964 268889.3125 328.382629 43364.507812 328.443665 3852.959717 END IONS BEGIN IONS TITLE=CCMSLIB00016352771 PEPMASS=328.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C20H41NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-20(2,3)19(22)23/h21H,4-18H2,1-3H3,(H,22,23) INCHIAUX=WMLFEPOIBXSCDW-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352771 SCANS=9744 52.631771 2504.012451 57.070862 27278.667969 58.063469 4787.217285 58.066021 52963.304688 70.577667 5458.600098 71.086319 44651.542969 72.081306 3194.855957 73.998901 2485.616455 74.250023 2828.285889 75.697639 2480.624512 82.078697 5037.638672 85.101753 37498.484375 86.060608 184482.359375 86.065247 2169.319336 86.066116 2974.466064 87.044594 151923.03125 87.048866 1774.665161 87.04998 5201.243652 87.052437 3319.94458 92.550293 9837.244141 104.071068 45990.179688 114.09156 5813.539551 140.135605 2785.517822 242.283951 112721.773438 268.300262 4127.840332 269.30368 3972.747314 282.250122 10841.874023 282.315155 1882459.375 282.380066 11407.209961 292.298859 4525.830566 310.273804 5621.543457 310.309509 64324.328125 310.343353 6615.604004 328.23877 22191.197266 328.255402 15031.393555 328.320496 3615357.25 328.354034 195134.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352772 PEPMASS=354.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-22(21(24)25)18-15-16-19-22/h23H,2-20H2,1H3,(H,24,25) INCHIAUX=ORENJGJMVXSQAW-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352772 SCANS=9745 57.070919 86894.726562 67.055023 28299.0 69.175293 14735.776367 71.086258 140899.296875 77.081093 44210.265625 84.076309 23828.222656 84.081383 681891.8125 85.101723 114691.851562 86.412247 20136.722656 88.58252 34627.640625 92.552177 123617.023438 98.079422 29406.830078 98.096809 44342.941406 105.249992 12395.077148 112.5345 15739.170898 114.091316 47694.976562 130.08609 119122.554688 152.944 15573.105469 242.283722 463464.875 296.330872 29919.091797 308.23526 55404.367188 308.256378 152472.546875 308.273438 104362.414062 308.330627 22748718.0 308.404022 157018.125 308.426575 54263.84375 336.216492 72297.8125 336.326141 156519.40625 354.244324 120006.375 354.26358 88914.328125 354.336029 18365056.0 354.530212 22206.349609 355.367798 194698.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016352773 PEPMASS=354.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C22H43NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23-22(21(24)25)18-15-16-19-22/h23H,2-20H2,1H3,(H,24,25) INCHIAUX=ORENJGJMVXSQAW-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352773 SCANS=9746 55.018379 12253.03125 57.070469 53806.898438 65.372757 9862.110352 71.086288 80041.726562 71.24334 12724.145508 77.081078 28158.253906 83.702347 12161.171875 84.08139 435500.96875 85.101463 53562.96875 88.581871 20621.583984 92.549454 81111.28125 92.555733 32668.720703 98.096558 28536.669922 109.148987 11411.037109 130.086548 98504.90625 221.699249 15920.666992 242.283783 269323.0 308.214417 24727.611328 308.256378 84902.625 308.272125 59814.335938 308.330658 13793605.0 308.389496 88380.609375 308.404175 98388.953125 308.425262 33211.738281 336.326538 102220.890625 354.244812 71821.679688 354.336121 12107653.0 354.406494 59889.703125 354.427521 77987.515625 355.368622 37829.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016352774 PEPMASS=346.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C19H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(17-23)19(21)22/h18,20,23H,2-17H2,1H3,(H,21,22) INCHIAUX=OFRNQAKSVHJXBS-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352774 SCANS=9747 54.913139 9499.449219 57.070801 290069.96875 58.995892 81425.476562 59.159061 8623.870117 63.151932 9119.681641 63.402481 9268.342773 69.07048 11485.740234 70.065857 18333.824219 70.221863 8175.503906 71.082581 17983.070312 71.086243 302604.9375 75.066467 10763.131836 76.018692 11353.400391 76.022293 150128.5625 83.085907 15392.083008 85.101768 260119.125 86.567802 19797.613281 86.985558 16456.962891 86.990433 203348.203125 88.039787 19590.398438 90.037697 149137.625 92.550117 40559.550781 93.250008 8672.728516 97.101517 23249.341797 99.117073 20923.894531 100.337868 10421.869141 105.000801 294301.4375 122.02713 231671.828125 127.415283 9598.986328 185.189819 19994.630859 201.62677 9918.916992 218.119125 10534.087891 223.06218 9472.181641 240.269623 18095.400391 242.283829 1891805.625 243.283478 12414.484375 254.283798 226317.90625 266.283783 48936.246094 268.300293 12660.25 274.256226 15705.097656 294.278442 11803.34375 300.271454 3233716.25 300.342102 21162.525391 312.288879 252738.875 346.276855 8514557.0 346.365265 45507.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016352775 PEPMASS=346.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C19H39NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(17-23)19(21)22/h18,20,23H,2-17H2,1H3,(H,21,22) INCHIAUX=OFRNQAKSVHJXBS-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352775 SCANS=9748 55.541901 1790.020386 57.070808 18032.425781 58.734051 2037.347046 58.995739 5476.511719 61.003391 2238.172607 62.73597 2101.105713 67.791779 2362.23291 71.086281 16091.742188 73.818336 2173.007324 76.022034 7466.996582 85.101723 18183.486328 85.382347 2078.260498 86.016762 2194.543701 86.990257 9247.986328 90.03772 7473.620117 92.551193 7848.47998 105.000664 13278.688477 108.171219 2102.962646 113.10775 2453.615479 114.091591 10256.566406 115.094849 3940.704834 122.027267 12698.879883 131.118011 7198.209961 132.121643 3992.264893 173.128448 34504.394531 174.13237 22256.708984 174.146866 4083.366699 181.335159 2349.78125 242.283844 94456.078125 247.282303 2387.546387 254.282272 10667.306641 266.284546 3632.955566 300.24527 3703.820312 300.271484 170552.453125 312.2883 13790.213867 346.27713 480416.96875 346.317993 18832.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016352776 PEPMASS=465.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C22H44N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-20(22(27)28)18-30-29-17-19(23)21(25)26/h19-20,24H,2-18,23H2,1H3,(H,25,26)(H,27,28)/t19-,20?/m0/s1 INCHIAUX=KMCVQXWVFIPSHP-XJDOXCRVSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352776 SCANS=9749 51.697632 28616.193359 51.871262 2708.397949 55.05505 6504.087402 57.070549 10624.006836 60.045078 6965.473633 62.006561 5432.451172 62.314571 2595.180176 69.070717 17428.310547 71.085999 13221.25 74.006737 6322.395996 74.024437 19334.183594 80.712387 3070.627686 81.070389 4899.125977 83.086197 34955.324219 85.101784 16508.515625 86.06411 4137.780762 86.990196 3139.111084 88.022148 19182.015625 88.039917 79860.8125 90.037483 3872.703125 92.549767 9104.90625 92.566513 3205.426758 95.085701 3176.16626 97.101662 31797.207031 105.00042 10560.130859 109.100967 4239.788574 111.116707 13080.671875 120.011574 45334.683594 122.026787 12710.442383 131.117279 3233.077637 133.726318 2913.026123 134.026443 10316.570312 151.983383 75380.273438 153.099426 6593.917969 153.999161 5233.147461 155.416367 2899.07666 205.99292 5101.013184 220.56842 2957.048584 224.003708 5539.634766 238.251968 7919.145996 240.268204 490548.65625 241.034744 3611.982178 242.283569 67049.984375 248.53801 3047.468506 252.267807 29909.462891 254.283752 4217.075684 260.237183 6970.376465 264.268311 8428.954102 266.283386 4438.794922 268.300079 3052.377441 296.330353 3593.420898 298.251038 154334.46875 300.270477 9562.101562 310.274353 4141.151855 312.289307 103105.679688 312.317017 2413.154053 316.265808 4467.200195 330.245758 4035.151611 332.240875 3711.580566 344.261292 1318452.125 344.347656 8719.768555 346.276306 13828.30957 376.233276 6996.094238 378.249359 66342.703125 392.517334 3309.056152 465.281189 534819.6875 465.522095 4109.364746 END IONS BEGIN IONS TITLE=CCMSLIB00016352777 PEPMASS=465.282 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C22H44N2O4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24-20(22(27)28)18-30-29-17-19(23)21(25)26/h19-20,24H,2-18,23H2,1H3,(H,25,26)(H,27,28)/t19?,20-/m0/s1 INCHIAUX=KMCVQXWVFIPSHP-ANYOKISRSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352777 SCANS=9750 51.697632 28616.193359 51.871262 2708.397949 55.05505 6504.087402 57.070549 10624.006836 60.045078 6965.473633 62.006561 5432.451172 62.314571 2595.180176 69.070717 17428.310547 71.085999 13221.25 74.006737 6322.395996 74.024437 19334.183594 80.712387 3070.627686 81.070389 4899.125977 83.086197 34955.324219 85.101784 16508.515625 86.06411 4137.780762 86.990196 3139.111084 88.022148 19182.015625 88.039917 79860.8125 90.037483 3872.703125 92.549767 9104.90625 92.566513 3205.426758 95.085701 3176.16626 97.101662 31797.207031 105.00042 10560.130859 109.100967 4239.788574 111.116707 13080.671875 120.011574 45334.683594 122.026787 12710.442383 131.117279 3233.077637 133.726318 2913.026123 134.026443 10316.570312 151.983383 75380.273438 153.099426 6593.917969 153.999161 5233.147461 155.416367 2899.07666 205.99292 5101.013184 220.56842 2957.048584 224.003708 5539.634766 238.251968 7919.145996 240.268204 490548.65625 241.034744 3611.982178 242.283569 67049.984375 248.53801 3047.468506 252.267807 29909.462891 254.283752 4217.075684 260.237183 6970.376465 264.268311 8428.954102 266.283386 4438.794922 268.300079 3052.377441 296.330353 3593.420898 298.251038 154334.46875 300.270477 9562.101562 310.274353 4141.151855 312.289307 103105.679688 312.317017 2413.154053 316.265808 4467.200195 330.245758 4035.151611 332.240875 3711.580566 344.261292 1318452.125 344.347656 8719.768555 346.276306 13828.30957 376.233276 6996.094238 378.249359 66342.703125 392.517334 3309.056152 465.281189 534819.6875 465.522095 4109.364746 END IONS BEGIN IONS TITLE=CCMSLIB00016352778 PEPMASS=299.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCN INCHI=InChI=1S/C19H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20/h21H,2-20H2,1H3 INCHIAUX=UKNVXIMLHBKVAE-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352778 SCANS=9751 58.06353 25140.427734 58.066021 1485157.75 59.200489 25591.96875 70.063477 35482.976562 70.066727 48164.371094 70.577621 92970.148438 71.086403 55761.742188 72.081619 96673.804688 74.83429 71773.6875 85.101807 41436.042969 91.338783 30457.371094 92.550568 210726.46875 116.846718 30785.601562 237.795197 30122.027344 238.090836 39442.550781 242.283615 304667.46875 254.284134 667036.0625 268.298615 48997.96875 280.850098 35870.546875 282.178284 48982.09375 282.250549 186477.5 282.315277 29327886.0 282.365265 144605.734375 282.380219 157953.78125 282.39917 101755.796875 282.435089 45504.761719 284.611725 45908.738281 296.868469 38207.488281 299.270264 219191.03125 299.286835 117996.898438 299.341675 32075374.0 299.412445 214949.1875 301.850128 49221.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016352779 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(3)24(26-2)27-20-18-19-22(25)23(29)30/h22H,4-21,25H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=OIUHDGKLOWFJKD-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352779 SCANS=9752 53.326511 78186.210938 70.062042 257345.734375 70.065857 4360089.0 71.06102 743029.5625 71.086388 167312.921875 72.045181 193530.34375 72.08149 876521.375 81.345848 109399.726562 84.08136 402197.15625 85.101921 133668.546875 88.087463 19185642.0 92.548462 174876.671875 92.55439 259652.515625 97.076302 629704.625 98.060493 413754.0625 100.08696 111553.453125 106.847931 188347.765625 113.071152 1727587.25 116.070793 1185816.25 128.070236 123098.3125 131.97226 98358.648438 140.118118 319394.46875 141.065765 217780.140625 141.101883 728686.375 142.133774 2168502.5 142.143982 178137.0 145.088776 118592.625 158.118179 204539.15625 158.128662 15253956.0 168.1129 198892.5 170.043213 109491.804688 178.440765 115998.351562 186.123428 1401333.375 189.214233 125847.59375 208.644958 98627.460938 210.017197 100485.523438 229.605911 120630.875 242.283737 1603005.75 294.315186 16920434.0 296.33078 25098290.0 312.324677 132725.6875 321.325958 523451.84375 322.309906 195183.203125 336.336761 198273.09375 337.321289 577816.875 338.310028 223987.953125 338.352142 4485070.5 339.336761 3455501.5 340.320587 35173232.0 365.317291 303667.53125 382.34198 5627785.0 383.410034 2082208.5 409.388916 331589.90625 427.245605 207040.3125 427.280945 626637.125 427.400238 88300704.0 427.494843 386945.375 427.52124 631724.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016352780 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(3)24(26-2)27-20-18-19-22(25)23(29)30/h22H,4-21,25H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=OIUHDGKLOWFJKD-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352780 SCANS=9753 60.009548 3641.04541 60.592491 4880.996094 64.775543 3795.702148 64.99614 3558.250488 70.065903 177912.140625 71.050018 4967.791504 71.061203 25201.863281 72.045013 6974.346191 72.081573 44933.613281 84.081383 15611.767578 85.101837 4784.141113 85.964546 5033.398926 86.005493 4650.689453 88.087486 834331.125 90.424042 4463.992188 92.552353 8088.157715 94.217194 4468.359375 97.076302 30090.582031 98.060722 28830.066406 106.848167 10160.107422 109.265717 4894.762207 113.071228 92368.414062 114.09137 23175.021484 115.086906 10836.801758 116.070709 46501.496094 128.070435 7820.548828 131.118179 11263.871094 140.117828 10521.923828 141.065765 5918.442871 141.102036 38091.160156 142.123581 7959.139648 142.133804 87030.0625 142.144226 9345.37793 157.096909 17238.689453 158.128662 614054.5625 186.12384 62667.355469 186.149078 8702.717773 242.283859 70256.554688 248.128296 17681.75 294.315125 715552.8125 296.330841 1089692.25 297.334015 12863.986328 303.290833 4651.259277 312.324768 7748.717285 321.326172 24578.308594 322.309082 5314.5625 324.823975 5725.718262 336.336243 6597.498535 337.322266 22228.09375 338.309631 11791.405273 338.352295 199963.203125 338.394501 8295.075195 339.336761 135653.078125 340.320557 1563884.625 365.314423 13994.985352 382.342102 273980.96875 383.410553 100960.671875 409.389038 21105.181641 427.210114 15612.239258 427.238678 5815.604492 427.303711 49701.9375 427.332153 14123.52832 427.400269 4123863.75 427.444885 74172.398438 427.492188 27221.416016 427.520355 32982.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016352781 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(3)24(26-2)27-20-18-19-22(25)23(29)30/h22H,4-21,25H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=OIUHDGKLOWFJKD-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352781 SCANS=9754 50.55547 66703.1875 50.894821 72424.789062 57.0709 96218.765625 60.551201 78153.15625 70.065849 4254976.0 71.049873 93389.34375 71.061142 661610.625 71.086189 156052.671875 72.044952 108312.359375 72.081467 970248.5 84.08149 370888.875 85.076897 98016.335938 85.101807 115184.492188 88.087448 18505268.0 92.549698 94603.242188 97.076408 639588.3125 98.060387 433415.625 100.075958 103772.460938 106.847603 141085.84375 113.071167 1769062.75 115.086678 75894.96875 116.070831 1019319.3125 128.07045 140203.75 140.118164 253832.796875 141.066193 127725.9375 141.101837 876118.0 142.133713 1817956.625 155.081177 89807.421875 158.11821 145195.65625 158.128601 14051389.0 168.113312 128306.71875 169.086288 83353.335938 178.093216 92138.164062 186.123611 1264824.125 222.988556 92435.6875 242.283829 1502506.25 294.315033 17086304.0 296.330688 24426542.0 303.872162 109917.0625 312.32608 169552.375 321.32663 535127.875 322.310242 113680.484375 336.337036 141886.359375 337.322601 416379.09375 338.309998 244930.046875 338.35202 4117965.75 339.336395 3199422.5 340.320435 32313474.0 357.344482 110936.742188 365.315155 285494.90625 382.342163 5304010.0 383.410339 1699213.75 409.388184 293909.53125 427.24588 190111.90625 427.280457 439860.0 427.304108 439310.15625 427.400116 71844064.0 427.495087 312325.625 427.520782 534722.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352782 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(3)24(26-2)27-20-18-19-22(25)23(29)30/h22H,4-21,25H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=OIUHDGKLOWFJKD-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352782 SCANS=9755 50.508541 28154.410156 51.317589 23285.748047 62.277882 29783.267578 70.061996 51581.496094 70.065872 1035984.875 70.068832 19720.585938 70.923233 27567.646484 71.061081 207748.984375 71.08638 60912.847656 72.045357 29122.580078 72.081467 267754.4375 84.081497 64303.050781 85.076714 32701.583984 88.087463 5605294.0 92.55397 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TITLE=CCMSLIB00016352783 PEPMASS=427.401 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(3)24(26-2)27-20-18-19-22(25)23(29)30/h22H,4-21,25H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=OIUHDGKLOWFJKD-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:4557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352783 SCANS=9756 61.951061 2674.603516 70.065857 5874.782715 87.902206 2536.703613 88.087471 30362.763672 92.549217 2735.769043 92.554138 3320.389404 107.883904 2218.184814 110.128754 2447.805176 113.071114 3981.571045 122.099808 2321.397461 123.080818 2539.552002 129.86734 3154.560547 155.83754 2417.589111 158.128845 21697.195312 162.613724 2571.713135 186.123276 3210.505859 224.339874 2691.882568 242.284149 3627.005615 294.315002 26730.111328 296.331024 44072.257812 303.818634 2454.74292 304.966125 2432.189697 338.350006 5869.952148 339.336212 6085.268066 340.32019 61525.175781 345.764008 2555.282715 367.32309 2946.36377 382.340607 8525.707031 427.265594 12440.408203 427.316315 2862.817871 427.341431 6903.004883 427.399811 177544.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016352784 PEPMASS=449.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(3)24(26-2)27-20-18-19-22(25)23(29)30/h22H,4-21,25H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=OIUHDGKLOWFJKD-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352784 SCANS=9757 61.132179 2246.084473 61.544399 2344.928955 61.62085 2452.807861 75.026749 3778.560547 88.507294 2531.606445 92.549393 5242.472168 92.554573 3597.949951 100.446022 2744.261963 110.068871 6003.362305 115.846092 2527.06958 135.052277 7687.222168 138.051575 4049.623779 158.923874 2611.353271 164.124084 3048.295898 190.095047 18142.388672 208.10582 8017.681641 294.315033 3933.89209 334.308228 12393.52832 358.319427 4458.148926 361.31842 79490.15625 362.30246 294880.3125 366.315338 3303.442383 379.329254 4541.94043 386.31369 6833.037109 404.324524 126261.976562 431.372009 108599.085938 432.354523 5340.475098 449.317688 6437.51709 449.382141 303689.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352785 PEPMASS=449.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-28(3)24(26-2)27-20-18-19-22(25)23(29)30/h22H,4-21,25H2,1-3H3,(H,26,27)(H,29,30)/t22-/m0/s1 INCHIAUX=OIUHDGKLOWFJKD-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352785 SCANS=9758 50.607288 1993.769653 51.913681 2168.299072 52.67337 1954.028931 52.812931 2423.082764 57.31068 2615.468506 59.08651 2276.600342 70.84697 2444.958496 92.553238 4658.046875 93.042679 3285.38916 93.86528 2713.397949 110.069099 4626.862793 135.052811 5512.999023 138.081558 2795.447021 190.094589 23414.271484 208.105133 6562.330078 294.317047 3152.10498 316.298523 4850.614258 334.307312 15978.999023 358.319031 3689.937744 361.318329 85460.164062 362.302216 321975.5 373.137146 2828.582764 386.31308 6490.531738 404.324402 137598.890625 431.37149 137035.40625 432.354828 8635.183594 449.381927 321406.5625 451.642395 2757.998779 END IONS BEGIN IONS TITLE=CCMSLIB00016352786 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25-2)26-3/h22,27H,4-21H2,1-3H3,(H,29,30)(H2,25,26,28)/t22-/m0/s1 INCHIAUX=RVYALZOZHLWEPY-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352786 SCANS=9759 53.326511 78186.210938 70.062042 257345.734375 70.065857 4360089.0 71.06102 743029.5625 71.086388 167312.921875 72.045181 193530.34375 72.08149 876521.375 81.345848 109399.726562 84.08136 402197.15625 85.101921 133668.546875 88.087463 19185642.0 92.548462 174876.671875 92.55439 259652.515625 97.076302 629704.625 98.060493 413754.0625 100.08696 111553.453125 106.847931 188347.765625 113.071152 1727587.25 116.070793 1185816.25 128.070236 123098.3125 131.97226 98358.648438 140.118118 319394.46875 141.065765 217780.140625 141.101883 728686.375 142.133774 2168502.5 142.143982 178137.0 145.088776 118592.625 158.118179 204539.15625 158.128662 15253956.0 168.1129 198892.5 170.043213 109491.804688 178.440765 115998.351562 186.123428 1401333.375 189.214233 125847.59375 208.644958 98627.460938 210.017197 100485.523438 229.605911 120630.875 242.283737 1603005.75 294.315186 16920434.0 296.33078 25098290.0 312.324677 132725.6875 321.325958 523451.84375 322.309906 195183.203125 336.336761 198273.09375 337.321289 577816.875 338.310028 223987.953125 338.352142 4485070.5 339.336761 3455501.5 340.320587 35173232.0 365.317291 303667.53125 382.34198 5627785.0 383.410034 2082208.5 409.388916 331589.90625 427.245605 207040.3125 427.280945 626637.125 427.400238 88300704.0 427.494843 386945.375 427.52124 631724.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016352787 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25-2)26-3/h22,27H,4-21H2,1-3H3,(H,29,30)(H2,25,26,28)/t22-/m0/s1 INCHIAUX=RVYALZOZHLWEPY-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352787 SCANS=9760 60.009548 3641.04541 60.592491 4880.996094 64.775543 3795.702148 64.99614 3558.250488 70.065903 177912.140625 71.050018 4967.791504 71.061203 25201.863281 72.045013 6974.346191 72.081573 44933.613281 84.081383 15611.767578 85.101837 4784.141113 85.964546 5033.398926 86.005493 4650.689453 88.087486 834331.125 90.424042 4463.992188 92.552353 8088.157715 94.217194 4468.359375 97.076302 30090.582031 98.060722 28830.066406 106.848167 10160.107422 109.265717 4894.762207 113.071228 92368.414062 114.09137 23175.021484 115.086906 10836.801758 116.070709 46501.496094 128.070435 7820.548828 131.118179 11263.871094 140.117828 10521.923828 141.065765 5918.442871 141.102036 38091.160156 142.123581 7959.139648 142.133804 87030.0625 142.144226 9345.37793 157.096909 17238.689453 158.128662 614054.5625 186.12384 62667.355469 186.149078 8702.717773 242.283859 70256.554688 248.128296 17681.75 294.315125 715552.8125 296.330841 1089692.25 297.334015 12863.986328 303.290833 4651.259277 312.324768 7748.717285 321.326172 24578.308594 322.309082 5314.5625 324.823975 5725.718262 336.336243 6597.498535 337.322266 22228.09375 338.309631 11791.405273 338.352295 199963.203125 338.394501 8295.075195 339.336761 135653.078125 340.320557 1563884.625 365.314423 13994.985352 382.342102 273980.96875 383.410553 100960.671875 409.389038 21105.181641 427.210114 15612.239258 427.238678 5815.604492 427.303711 49701.9375 427.332153 14123.52832 427.400269 4123863.75 427.444885 74172.398438 427.492188 27221.416016 427.520355 32982.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016352788 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25-2)26-3/h22,27H,4-21H2,1-3H3,(H,29,30)(H2,25,26,28)/t22-/m0/s1 INCHIAUX=RVYALZOZHLWEPY-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352788 SCANS=9761 50.55547 66703.1875 50.894821 72424.789062 57.0709 96218.765625 60.551201 78153.15625 70.065849 4254976.0 71.049873 93389.34375 71.061142 661610.625 71.086189 156052.671875 72.044952 108312.359375 72.081467 970248.5 84.08149 370888.875 85.076897 98016.335938 85.101807 115184.492188 88.087448 18505268.0 92.549698 94603.242188 97.076408 639588.3125 98.060387 433415.625 100.075958 103772.460938 106.847603 141085.84375 113.071167 1769062.75 115.086678 75894.96875 116.070831 1019319.3125 128.07045 140203.75 140.118164 253832.796875 141.066193 127725.9375 141.101837 876118.0 142.133713 1817956.625 155.081177 89807.421875 158.11821 145195.65625 158.128601 14051389.0 168.113312 128306.71875 169.086288 83353.335938 178.093216 92138.164062 186.123611 1264824.125 222.988556 92435.6875 242.283829 1502506.25 294.315033 17086304.0 296.330688 24426542.0 303.872162 109917.0625 312.32608 169552.375 321.32663 535127.875 322.310242 113680.484375 336.337036 141886.359375 337.322601 416379.09375 338.309998 244930.046875 338.35202 4117965.75 339.336395 3199422.5 340.320435 32313474.0 357.344482 110936.742188 365.315155 285494.90625 382.342163 5304010.0 383.410339 1699213.75 409.388184 293909.53125 427.24588 190111.90625 427.280457 439860.0 427.304108 439310.15625 427.400116 71844064.0 427.495087 312325.625 427.520782 534722.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352789 PEPMASS=427.4 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25-2)26-3/h22,27H,4-21H2,1-3H3,(H,29,30)(H2,25,26,28)/t22-/m0/s1 INCHIAUX=RVYALZOZHLWEPY-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352789 SCANS=9762 50.508541 28154.410156 51.317589 23285.748047 62.277882 29783.267578 70.061996 51581.496094 70.065872 1035984.875 70.068832 19720.585938 70.923233 27567.646484 71.061081 207748.984375 71.08638 60912.847656 72.045357 29122.580078 72.081467 267754.4375 84.081497 64303.050781 85.076714 32701.583984 88.087463 5605294.0 92.55397 54453.851562 97.076477 182307.15625 98.060471 117176.679688 106.848297 74199.679688 113.071274 571532.3125 115.087082 31877.599609 116.070877 289908.3125 128.070938 34312.785156 140.117889 90261.335938 141.065613 57189.566406 141.102219 323581.09375 142.133835 563819.75 158.117859 42122.085938 158.128632 3961164.5 165.329254 34041.8125 167.155579 28326.378906 168.112579 48546.519531 186.123337 377512.84375 242.283813 463707.96875 242.75769 31319.716797 294.315186 4052507.0 296.33078 6365856.0 321.326721 119036.1875 322.312317 61765.992188 336.340149 67764.304688 337.321075 129810.390625 338.309143 69520.007812 338.352112 1280046.5 338.393677 37872.375 339.336761 1064496.75 340.320496 9822526.0 357.346985 45591.808594 365.315308 55620.148438 382.342194 1866180.375 383.174622 37289.074219 383.410004 747872.0625 409.389496 147343.84375 427.280884 225086.875 427.304016 204572.453125 427.400208 31673666.0 427.49646 148945.4375 427.520935 233655.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016352790 PEPMASS=427.401 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25-2)26-3/h22,27H,4-21H2,1-3H3,(H,29,30)(H2,25,26,28)/t22-/m0/s1 INCHIAUX=RVYALZOZHLWEPY-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:4557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352790 SCANS=9763 61.951061 2674.603516 70.065857 5874.782715 87.902206 2536.703613 88.087471 30362.763672 92.549217 2735.769043 92.554138 3320.389404 107.883904 2218.184814 110.128754 2447.805176 113.071114 3981.571045 122.099808 2321.397461 123.080818 2539.552002 129.86734 3154.560547 155.83754 2417.589111 158.128845 21697.195312 162.613724 2571.713135 186.123276 3210.505859 224.339874 2691.882568 242.284149 3627.005615 294.315002 26730.111328 296.331024 44072.257812 303.818634 2454.74292 304.966125 2432.189697 338.350006 5869.952148 339.336212 6085.268066 340.32019 61525.175781 345.764008 2555.282715 367.32309 2946.36377 382.340607 8525.707031 427.265594 12440.408203 427.316315 2862.817871 427.341431 6903.004883 427.399811 177544.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016352791 PEPMASS=449.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25-2)26-3/h22,27H,4-21H2,1-3H3,(H,29,30)(H2,25,26,28)/t22-/m0/s1 INCHIAUX=RVYALZOZHLWEPY-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:924 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352791 SCANS=9764 61.132179 2246.084473 61.544399 2344.928955 61.62085 2452.807861 75.026749 3778.560547 88.507294 2531.606445 92.549393 5242.472168 92.554573 3597.949951 100.446022 2744.261963 110.068871 6003.362305 115.846092 2527.06958 135.052277 7687.222168 138.051575 4049.623779 158.923874 2611.353271 164.124084 3048.295898 190.095047 18142.388672 208.10582 8017.681641 294.315033 3933.89209 334.308228 12393.52832 358.319427 4458.148926 361.31842 79490.15625 362.30246 294880.3125 366.315338 3303.442383 379.329254 4541.94043 386.31369 6833.037109 404.324524 126261.976562 431.372009 108599.085938 432.354523 5340.475098 449.317688 6437.51709 449.382141 303689.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352792 PEPMASS=449.382 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Hexadecanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C24H50N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-22(23(29)30)19-18-21-28-24(25-2)26-3/h22,27H,4-21H2,1-3H3,(H,29,30)(H2,25,26,28)/t22-/m0/s1 INCHIAUX=RVYALZOZHLWEPY-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352792 SCANS=9765 50.607288 1993.769653 51.913681 2168.299072 52.67337 1954.028931 52.812931 2423.082764 57.31068 2615.468506 59.08651 2276.600342 70.84697 2444.958496 92.553238 4658.046875 93.042679 3285.38916 93.86528 2713.397949 110.069099 4626.862793 135.052811 5512.999023 138.081558 2795.447021 190.094589 23414.271484 208.105133 6562.330078 294.317047 3152.10498 316.298523 4850.614258 334.307312 15978.999023 358.319031 3689.937744 361.318329 85460.164062 362.302216 321975.5 373.137146 2828.582764 386.31308 6490.531738 404.324402 137598.890625 431.37149 137035.40625 432.354828 8635.183594 449.381927 321406.5625 451.642395 2757.998779 END IONS BEGIN IONS TITLE=CCMSLIB00016352793 PEPMASS=475.319 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C24H46N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(23(28)29)16-17-22(27)26-21(19-32)24(30)31/h20-21,25,32H,2-19H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=SFLMXXUDMKGQDD-SFTDATJTSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352793 SCANS=9766 50.812 26154.992188 51.132622 15867.40918 52.810398 75310.5625 52.813202 646402.0 57.07093 134235.71875 57.120621 21854.683594 58.995892 32173.533203 59.972439 19363.169922 62.387421 20847.912109 66.407654 21458.025391 69.033989 26910.888672 70.065689 53496.410156 71.086327 202207.671875 76.022079 85313.257812 84.044983 2311961.25 84.04863 48063.140625 85.028992 58042.964844 85.101837 167455.171875 86.060707 33681.769531 86.990601 61772.90625 88.033684 19517.628906 88.039574 23398.400391 88.573578 25289.707031 92.551491 91148.695312 98.060448 2319265.5 102.055237 100928.890625 105.000717 155219.75 114.037338 28308.419922 122.02713 559142.0 130.049881 7995566.0 142.020859 40891.097656 142.032104 978577.4375 170.02655 66215.289062 188.037445 2949666.75 216.032196 337764.1875 234.042801 4892970.5 242.283447 225752.359375 243.288193 31627.050781 280.299469 450254.8125 302.287537 35450.152344 303.291321 85466.023438 308.29422 5764310.5 326.304688 878944.4375 350.354706 31672.416016 354.184082 40338.121094 354.20932 107416.132812 354.227325 91187.59375 354.299744 15237412.0 354.372742 68390.679688 354.390625 102817.765625 372.31076 363112.96875 411.302246 58975.730469 429.313782 992151.75 457.308685 402298.6875 475.319519 12318889.0 475.459259 75808.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016352794 PEPMASS=475.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C24H46N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(23(28)29)16-17-22(27)26-21(19-32)24(30)31/h20-21,25,32H,2-19H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=SFLMXXUDMKGQDD-SFTDATJTSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352794 SCANS=9767 52.39035 6638.415527 52.810452 19713.173828 52.813221 175046.5 54.633308 5955.779297 57.07098 36074.6875 57.073151 7184.404785 62.44006 5943.973633 70.06588 13692.373047 70.17231 6434.474609 71.086349 56913.773438 74.904243 6521.759277 76.022057 26842.351562 84.045013 545834.0 84.050217 14698.249023 85.0289 17432.707031 85.101799 37275.769531 86.060593 12929.34082 86.990341 16393.900391 92.551979 11311.756836 93.39444 7356.276367 96.667503 6200.657715 98.060501 537082.25 98.06562 6018.193359 102.055298 29414.535156 105.000809 38055.121094 122.027252 155257.515625 122.035767 12077.907227 130.049927 1994805.75 142.032028 241621.09375 142.04274 14685.692383 170.027481 16707.277344 179.681976 8062.76416 188.037537 732349.5 216.032593 94562.414062 234.042862 1288985.5 242.284088 46799.652344 280.299377 113969.3125 296.331329 10559.295898 308.294312 1409969.75 326.304688 83191.515625 351.363434 7657.155273 354.209564 30289.267578 354.299835 3949041.0 354.37262 16081.59375 354.390656 28039.820312 360.81134 6981.867188 372.311096 95741.6875 395.322632 8196.451172 411.30249 17458.931641 429.314484 246267.484375 457.306641 31949.294922 475.319611 3382151.0 475.433044 15778.782227 475.4646 39604.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016352795 PEPMASS=497.302 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C24H46N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-20(23(28)29)16-17-22(27)26-21(19-32)24(30)31/h20-21,25,32H,2-19H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t20-,21-/m0/s1 INCHIAUX=SFLMXXUDMKGQDD-SFTDATJTSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352795 SCANS=9768 51.54089 2395.789551 54.24675 2052.62915 55.255619 13778.092773 76.076172 3560.235352 83.498337 2415.695068 92.553101 2861.507324 98.347549 2700.553467 131.118057 10274.97168 144.009094 17571.498047 210.019562 4740.906738 212.034424 2815.249023 226.839813 3749.654785 228.030533 8255.998047 244.009567 3121.001709 256.025452 13331.238281 266.761383 3142.985596 300.349152 3832.401611 301.350555 4385.512207 376.239319 2011.875122 376.281799 122139.359375 479.290833 28896.640625 497.3013 257569.53125 497.489349 16092.025391 497.556702 3585.666992 497.998322 4787.007324 END IONS BEGIN IONS TITLE=CCMSLIB00016352796 PEPMASS=404.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C22H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(17-24)21(27)22(28)20(26)18-25/h17,19-23,25-28H,2-16,18H2,1H3/t19-,20+,21+,22+/m0/s1 INCHIAUX=DWVPBYHGBXEJFS-DXBBTUNJSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352796 SCANS=9769 56.050339 64526.980469 57.0709 420434.4375 60.045189 248966.703125 64.456779 34609.398438 68.05024 46753.636719 69.033943 163574.578125 69.070457 51209.203125 70.065598 100889.992188 71.086357 641629.1875 72.045143 847363.0 74.060448 207467.1875 80.049698 52662.445312 81.03389 76878.78125 82.065247 42726.285156 83.049339 58449.453125 83.085922 89936.21875 84.044907 312092.5 85.0289 529479.0625 85.101753 539367.5 86.060623 400868.65625 87.04425 50217.019531 96.044594 124017.539062 96.578949 132045.703125 97.02874 246761.65625 98.06031 335116.34375 99.044113 170703.015625 101.994904 43734.566406 102.055298 85375.929688 108.044357 76461.3125 109.028481 63559.015625 111.044281 71746.757812 112.07576 126757.351562 114.054909 97807.382812 115.039093 59833.234375 116.071243 53348.0625 126.054916 333095.8125 127.039093 299637.03125 128.070587 116712.671875 140.070068 129296.335938 143.057846 88277.28125 144.065414 379849.09375 158.080795 285462.5625 162.075958 305026.5 176.091431 580748.125 190.927048 50754.546875 198.587997 41004.132812 240.267502 364239.90625 242.2836 925602.875 252.267395 105738.679688 254.284103 910039.5625 266.282867 111270.210938 268.300018 189492.390625 270.277954 83919.578125 278.282806 88597.375 280.274689 39637.4375 280.299286 1244421.625 282.278625 268601.875 284.294281 5413114.0 290.285736 61878.628906 292.298492 329703.9375 294.278442 164440.21875 294.31189 74716.375 296.294342 8813687.0 304.299286 201878.375 308.29422 2313675.75 308.330841 71428.515625 309.305023 51610.0 310.310364 421890.375 312.288849 125663.078125 314.304291 128171.03125 320.294556 1837105.875 322.309479 757064.5625 324.290436 235611.09375 326.305023 511091.65625 332.29483 147377.0 338.305084 679460.625 340.321167 330085.3125 350.304779 1551800.875 356.314178 87989.898438 357.633972 54381.652344 368.315277 5852583.5 382.693298 55091.441406 386.192261 180138.109375 386.221985 443193.375 386.243256 319722.0 386.325836 69891920.0 386.408478 437783.15625 386.429291 522649.875 386.458069 154297.90625 404.336517 10382592.0 404.481445 63270.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016352797 PEPMASS=404.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C22H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(17-24)21(27)22(28)20(26)18-25/h17,19-23,25-28H,2-16,18H2,1H3/t19-,20+,21+,22+/m0/s1 INCHIAUX=DWVPBYHGBXEJFS-DXBBTUNJSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352797 SCANS=9770 53.166901 19788.162109 55.55999 24809.441406 57.070839 292331.3125 60.045181 133916.234375 60.047401 23735.181641 69.033943 69617.328125 70.06559 99044.226562 71.086327 398941.21875 71.506531 24149.957031 72.045143 433053.6875 74.060371 174713.6875 81.033737 42215.582031 82.065323 47356.089844 83.085999 27401.035156 84.04496 141858.828125 85.024422 23590.757812 85.028999 320239.15625 85.097412 26328.595703 85.101768 356354.5 86.060669 224990.5625 92.549789 88197.515625 94.065063 31463.978516 96.04464 71815.84375 96.579163 66246.164062 97.02887 126063.976562 97.101273 32602.626953 98.060417 203820.015625 99.044167 61425.519531 102.05526 45487.585938 110.060219 68866.34375 112.075706 29313.921875 114.05481 50343.058594 115.038544 28992.955078 126.055107 179419.90625 127.039093 138621.96875 128.070312 37906.9375 140.07019 71090.625 143.057022 47125.171875 144.065155 180606.421875 146.081177 35731.753906 158.081253 146161.90625 162.076065 184757.828125 176.091995 268940.25 240.268555 191860.890625 242.283707 578709.75 252.268326 70002.273438 254.283844 447121.78125 266.283783 27007.501953 268.299408 109036.0 270.278168 53846.699219 278.283417 89118.507812 280.299591 724911.75 282.279022 75232.226562 284.294281 2875527.75 290.285645 28455.595703 292.300079 199386.265625 294.278076 78417.367188 294.313538 44690.625 296.294373 5221497.0 304.299835 88353.132812 306.313232 37828.929688 308.294312 1184834.875 310.309814 248581.484375 314.30484 79349.335938 320.26297 17850.566406 320.294312 987667.25 321.301575 30082.578125 322.310211 336204.25 324.289917 128267.507812 326.304626 290379.46875 332.294952 62856.390625 338.305328 252093.125 340.32135 150283.484375 350.305054 846578.25 356.313812 49178.316406 368.315369 3002700.75 386.192413 92210.875 386.222321 252385.640625 386.245392 187030.046875 386.325897 36187288.0 386.408844 198271.1875 386.429565 239414.25 404.3367 3049553.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352798 PEPMASS=426.319 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C22H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-19(17-24)21(27)22(28)20(26)18-25/h17,19-23,25-28H,2-16,18H2,1H3/t19-,20+,21+,22+/m0/s1 INCHIAUX=DWVPBYHGBXEJFS-DXBBTUNJSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352798 SCANS=9771 58.523022 2080.164551 76.096413 2037.438599 79.288208 2132.668945 92.551338 3792.960205 95.879333 2943.649902 143.031418 218848.765625 143.043304 4068.553955 168.249435 2223.372803 169.678772 2754.03125 206.553909 2557.680176 220.624435 2558.476562 251.68779 2540.969727 296.331177 4698.74707 306.27597 43687.730469 336.287384 4743.692383 409.459839 3112.483154 426.318329 23463.349609 426.485596 10159.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016352799 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C26H49N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-21(26(34)35)16-17-23(30)29-22(20-36)25(33)28-19-24(31)32/h21-22,27,36H,2-20H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H,34,35) INCHIAUX=WTFSZZMZXPGITR-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352799 SCANS=9772 50.811829 5759.52832 53.670811 4056.943848 55.221481 4454.952637 57.070648 17514.105469 58.39019 4280.530273 58.995899 9291.875977 59.145691 8944.728516 59.148842 89761.710938 70.065781 5137.556641 71.086197 17714.572266 76.017906 11465.803711 76.022202 221827.328125 76.039909 10836.387695 78.387398 4021.46875 84.03981 8395.692383 84.044968 279724.3125 84.04924 6442.416992 85.10157 19306.785156 85.905708 5000.847168 92.553123 7473.894531 98.06041 125803.273438 116.008347 6151.554199 116.016647 156316.53125 130.04982 977234.125 131.117813 7767.585938 142.031982 538929.1875 143.999893 8832.260742 144.011215 177439.25 145.060532 4727.004883 148.060165 5266.07373 153.067032 5577.32373 162.021667 830407.0 170.026749 280594.78125 172.042938 5994.92041 173.128113 8574.636719 179.048218 1098977.25 185.038239 10956.084961 188.037338 43389.519531 188.054077 10266.291992 199.053391 83885.328125 199.071228 32718.507812 216.032394 20859.246094 227.047699 53684.691406 231.04306 149878.421875 231.065323 9768.477539 242.283722 64265.785156 245.058655 432723.84375 273.053741 72735.265625 280.299133 26956.103516 291.038391 6165.757812 291.063965 387546.34375 308.256683 9051.766602 308.294098 392950.65625 308.330902 11926.237305 326.30484 16674.183594 334.260498 6758.513672 337.683746 5387.212402 338.301361 5028.496094 350.350861 11840.300781 354.183136 7985.86377 354.209473 23860.201172 354.299591 3148116.75 354.37262 13817.548828 354.390747 21433.394531 360.292725 13490.910156 370.277802 12540.886719 411.305115 18438.962891 457.308716 107382.921875 468.32486 12886.053711 475.317993 8952.78418 514.329529 38229.117188 532.340637 1674981.0 532.553894 10532.72168 557.676758 6150.140137 END IONS BEGIN IONS TITLE=CCMSLIB00016352800 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C26H49N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-21(26(34)35)16-17-23(30)29-22(20-36)25(33)28-19-24(31)32/h21-22,27,36H,2-20H2,1H3,(H,28,33)(H,29,30)(H,31,32)(H,34,35) INCHIAUX=WTFSZZMZXPGITR-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352800 SCANS=9773 50.811989 9307.368164 56.014229 6737.916992 57.070671 28544.505859 58.993408 6829.498047 58.995739 33035.941406 59.14571 18079.708984 59.148911 149681.484375 61.4296 5748.907715 63.348019 6008.091309 67.596962 6305.184082 70.065521 7044.061035 71.083054 5864.171875 71.086319 47894.550781 73.295799 5433.241211 76.02224 442199.78125 76.03997 17307.267578 77.103996 5444.506836 78.895866 5818.728027 84.044983 569346.5 85.101608 44404.265625 86.060707 7253.65332 86.990921 23482.597656 88.02243 7955.306152 88.573402 12390.882812 92.55069 35577.125 98.060432 307224.0 102.055313 20948.173828 105.724297 7670.393555 114.037323 23225.035156 116.008423 8590.075195 116.016693 324687.25 130.049911 2101076.0 131.664978 6032.908203 133.081436 8687.77832 142.032074 1097915.875 143.999588 12602.661133 144.011261 357205.25 147.119827 5764.464844 148.060394 7165.213867 151.054611 8086.738281 153.065201 13923.917969 161.03801 9284.161133 162.021805 1624812.0 170.02684 560789.9375 172.096878 8579.435547 179.016052 11098.225586 179.048325 2112762.5 185.037766 13448.848633 188.037857 116308.46875 188.055435 16962.568359 199.053543 211461.609375 199.071503 77753.421875 216.032562 29515.484375 227.047836 91651.265625 227.067291 8514.900391 231.043198 253773.828125 234.042847 8691.397461 242.284073 107965.328125 245.038681 10503.097656 245.058746 899192.1875 273.053253 142417.59375 280.299438 47746.933594 290.895844 7147.572266 291.037689 9132.061523 291.064056 715577.8125 308.257019 10553.8125 308.267517 11923.295898 308.294281 769385.8125 313.356781 7075.942871 326.304871 32009.947266 334.259857 8279.337891 354.157684 9404.036133 354.20932 45855.867188 354.228027 46649.160156 354.299805 5842587.0 354.391052 36012.722656 354.417389 15072.147461 358.278046 8382.436523 370.278931 36632.957031 372.31073 6594.034668 378.811035 6690.996094 392.300385 7228.501953 395.32605 8093.334961 411.305237 28177.683594 457.308533 163223.453125 468.326569 17801.111328 475.321991 13451.333984 514.3302 65767.625 532.341003 2846612.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352801 PEPMASS=447.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C23H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25-21(23(28)29)16-18-30-19-20(24)22(26)27/h20-21,25H,2-19,24H2,1H3,(H,26,27)(H,28,29)/t20-,21+/m1/s1 INCHIAUX=MMCXCKRBPFQRIY-RTWAWAEBSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352801 SCANS=9774 54.418739 2466.025635 56.05035 6912.494629 59.420891 3255.156494 71.086212 5714.60791 85.10186 7634.083008 86.334579 3383.176514 88.02211 430664.96875 88.027718 8137.82959 88.039841 35876.585938 90.037666 4859.523438 92.550621 12726.913086 102.055191 6045.697266 116.863907 3086.114502 131.118454 6966.75293 134.005936 11263.589844 134.026978 1590096.375 134.048157 13838.572266 136.042725 8787.999023 146.027252 4946.428711 160.042816 14245.539062 161.026306 3672.348145 161.33754 2873.161621 188.0383 5999.932129 189.021561 3314.476807 206.047333 25191.126953 242.283859 89791.507812 254.283951 4245.641602 263.372986 3570.012451 266.284515 9426.749023 268.299255 70421.546875 268.328735 4081.945312 280.276123 6445.6875 280.29953 342792.28125 295.110046 3027.418945 300.2742 7613.666504 312.272278 87806.671875 312.290588 57770.902344 314.286835 18554.330078 326.306 19418.113281 346.276947 63158.503906 358.276886 249820.53125 360.292419 45943.960938 401.319214 8970.436523 402.302734 6758.093262 430.29834 4436.390137 447.324615 1260132.75 456.860901 3078.999756 END IONS BEGIN IONS TITLE=CCMSLIB00016352802 PEPMASS=447.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Hexadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C23H46N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-25-21(23(28)29)19-30-18-16-20(24)22(26)27/h20-21,25H,2-19,24H2,1H3,(H,26,27)(H,28,29)/t20-,21+/m0/s1 INCHIAUX=HJQDKMYNJVFUKY-LEWJYISDSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352802 SCANS=9775 54.418739 2466.025635 56.05035 6912.494629 59.420891 3255.156494 71.086212 5714.60791 85.10186 7634.083008 86.334579 3383.176514 88.02211 430664.96875 88.027718 8137.82959 88.039841 35876.585938 90.037666 4859.523438 92.550621 12726.913086 102.055191 6045.697266 116.863907 3086.114502 131.118454 6966.75293 134.005936 11263.589844 134.026978 1590096.375 134.048157 13838.572266 136.042725 8787.999023 146.027252 4946.428711 160.042816 14245.539062 161.026306 3672.348145 161.33754 2873.161621 188.0383 5999.932129 189.021561 3314.476807 206.047333 25191.126953 242.283859 89791.507812 254.283951 4245.641602 263.372986 3570.012451 266.284515 9426.749023 268.299255 70421.546875 268.328735 4081.945312 280.276123 6445.6875 280.29953 342792.28125 295.110046 3027.418945 300.2742 7613.666504 312.272278 87806.671875 312.290588 57770.902344 314.286835 18554.330078 326.306 19418.113281 346.276947 63158.503906 358.276886 249820.53125 360.292419 45943.960938 401.319214 8970.436523 402.302734 6758.093262 430.29834 4436.390137 447.324615 1260132.75 456.860901 3078.999756 END IONS BEGIN IONS TITLE=CCMSLIB00016352803 PEPMASS=350.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C22H43N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(2)19-17-22-20-23-21-24-22/h20-21H,3-19H2,1-2H3,(H,23,24) INCHIAUX=ACWQJOQQMBOEOL-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352803 SCANS=9776 52.36005 169110.4375 56.050289 555741.1875 58.535759 161919.0625 61.953831 174821.09375 68.05014 987299.9375 71.003487 168092.65625 82.065857 236119.640625 87.586243 1010196.5625 92.549927 783755.9375 96.064209 409407.875 96.070122 375306.625 97.04892 247807.65625 97.063438 1292607.375 97.06604 1011486.375 97.076462 171423552.0 97.0868 810505.4375 97.089539 1276960.0 97.100906 339256.25 97.107674 206753.125 109.076302 57235544.0 126.102417 1183065.0 172.153641 200404.421875 254.283478 6324985.5 292.300537 322991.84375 348.337006 3424145.5 350.164581 418900.625 350.183319 244467.5 350.236725 1092150.875 350.262604 3115111.75 350.352509 483502880.0 350.422577 2248540.25 350.442902 2818074.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352804 PEPMASS=350.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C22H43N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(2)19-17-22-20-23-21-24-22/h20-21H,3-19H2,1-2H3,(H,23,24) INCHIAUX=ACWQJOQQMBOEOL-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352804 SCANS=9777 51.109379 40870.734375 52.007889 37816.9375 54.32238 49298.503906 56.05024 106488.171875 68.050201 142930.59375 79.117813 45606.0 87.586441 116948.007812 92.550743 215908.078125 96.06971 69097.210938 97.063553 171052.484375 97.076447 25328038.0 109.076302 8884852.0 120.499603 50947.644531 126.102676 169136.984375 149.536362 77721.484375 156.992645 53706.890625 160.99942 58624.914062 174.775055 54609.085938 254.2836 909751.8125 348.336975 674731.9375 350.263184 421091.4375 350.352448 72083400.0 350.442932 439084.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352805 PEPMASS=372.334 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C22H43N3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25(2)19-17-22-20-23-21-24-22/h20-21H,3-19H2,1-2H3,(H,23,24) INCHIAUX=ACWQJOQQMBOEOL-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352805 SCANS=9778 53.291569 2083.020508 54.474911 2536.807129 54.729099 2350.318604 61.011539 2979.362061 67.123589 2123.995361 70.065536 3260.12915 71.085991 2825.224365 71.875107 2051.878418 73.011276 2601.895508 85.101891 3208.200684 87.026787 4196.196777 88.039871 93895.460938 92.55027 9807.643555 97.101471 3533.469238 102.054916 2521.565674 104.053169 9807.456055 110.570053 2384.322266 112.11232 3612.106201 116.070518 4167.72168 130.12265 19305.576172 131.126038 8317.348633 133.031723 23397.580078 145.031784 9065.428711 150.209229 2276.263672 162.058243 2999.812012 174.935486 2353.683594 180.239883 2592.069824 254.283539 4048.303711 271.244873 16299.9375 278.283722 5568.666504 283.317322 3606.018555 285.262451 4694.352051 296.330811 8143.309082 297.333649 44834.386719 298.273438 12169.739258 312.288635 6696.083008 314.28714 3313.392334 324.288239 10230.15625 326.28479 18135.138672 328.317108 3302.396484 341.250366 8605.496094 372.291748 275590.09375 372.334412 520902.28125 372.398773 15094.677734 END IONS BEGIN IONS TITLE=CCMSLIB00016352806 PEPMASS=394.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C23H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-22(23(27)28)18-21-19-24-20-26(21)2/h19-20,22,25H,3-18H2,1-2H3,(H,27,28)/t22-/m0/s1 INCHIAUX=TWRACWGZLUHOEC-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352806 SCANS=9779 50.508419 87274.898438 56.050282 234198.4375 68.050194 196377.21875 69.138901 87386.21875 71.086143 112621.015625 80.439789 103082.0625 81.045357 107417.617188 82.0532 106682.789062 83.060966 8768918.0 83.064949 99236.070312 85.102203 96346.476562 87.002701 98402.71875 87.586617 241171.703125 88.040359 132689.625 92.550926 727447.0625 95.06073 619490.5 96.068642 13700073.0 97.063507 154376.90625 97.076447 26295846.0 98.583344 276284.875 99.092072 118497.929688 109.076286 39739084.0 109.091682 248047.140625 110.071564 3825121.25 110.08358 132728.265625 124.086998 26686602.0 125.071007 1820330.0 125.079491 132203.96875 125.094803 18022284.0 126.1026 8377323.5 135.055466 199262.3125 141.065567 1125184.5 153.065674 12829757.0 217.978439 98782.0 254.284607 254346.515625 268.299561 1306257.5 280.299652 163903.59375 292.299683 274510.46875 298.272552 177790.078125 309.325317 620700.25 319.311066 443971.78125 333.326355 216476.125 348.337189 181244.296875 350.262695 733752.8125 350.352448 115744152.0 350.442871 691434.25 376.331573 2585383.25 390.560059 115010.648438 394.234589 949782.5625 394.259613 625705.4375 394.342255 144758384.0 394.448883 933490.3125 394.50769 158125.3125 398.043854 120527.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016352807 PEPMASS=394.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C23H43N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-22(23(27)28)18-21-19-24-20-26(21)2/h19-20,22,25H,3-18H2,1-2H3,(H,27,28)/t22-/m0/s1 INCHIAUX=TWRACWGZLUHOEC-QFIPXVFZSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352807 SCANS=9780 50.619881 14902.576172 52.993172 15861.650391 56.050228 28116.4375 60.4944 14046.856445 71.796227 19080.197266 73.649597 15911.202148 83.060966 754251.9375 83.065903 39478.792969 85.212784 16524.005859 92.552406 67920.679688 95.061127 34554.90625 96.068672 1121331.625 96.074883 41253.339844 97.076469 2256530.5 98.583946 22018.900391 109.076317 3244733.5 110.071571 317956.21875 111.649658 19184.060547 114.166283 18703.669922 123.054802 26489.4375 124.087021 2466404.0 125.071121 135354.015625 125.080643 37171.226562 125.085327 37390.0 125.094818 1447143.875 125.104469 15924.889648 126.093086 32744.398438 126.102654 703455.0 131.117661 38756.292969 141.065811 74279.304688 153.065689 1021486.0625 190.511871 18857.435547 223.829132 19483.113281 254.283051 36755.367188 268.299286 125294.226562 292.299683 57335.339844 309.325867 72487.320312 319.308594 21029.183594 320.143707 19563.333984 350.238892 24925.140625 350.352478 10610675.0 355.768127 21478.289062 376.331848 215896.390625 394.235107 80000.195312 394.259613 49389.011719 394.342285 12546307.0 394.449799 86004.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016352808 PEPMASS=316.303 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCSC INCHI=InChI=1S/C19H41NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18-19-21-2/h20H,3-19H2,1-2H3 INCHIAUX=OJNNYZXREZHEOO-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352808 SCANS=9781 50.556049 224049.71875 58.995739 485027.0 61.011639 298874.4375 61.978222 320657.6875 75.010223 413065.25 75.013252 452948.21875 75.018082 2222158.75 75.026993 317877120.0 75.033829 1392920.875 75.035858 2011327.5 75.040901 479304.96875 92.55191 2972321.0 93.226883 291908.5625 95.19342 320889.71875 112.317146 272198.15625 159.274353 332912.4375 169.172546 285082.0625 188.939362 321399.0625 207.592896 337377.09375 253.126373 321989.0 256.2995 5568391.0 268.299316 5299752.5 316.302704 118090272.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352809 PEPMASS=355.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Hexadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C22H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-21-24-22(2)25/h23H,3-21H2,1-2H3,(H,24,25) INCHIAUX=RZIGNBLOSBGPCB-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352809 SCANS=9782 57.070999 59447.625 60.045101 102754.304688 63.393631 44474.636719 71.085983 57277.347656 72.041252 72632.539062 72.045143 1198737.75 72.081512 1800065.875 76.708267 39293.589844 84.081734 47761.011719 85.101639 63565.527344 88.839859 139767.484375 92.552803 190734.15625 93.360077 50953.050781 96.680939 43479.699219 98.09716 45804.738281 114.091583 16811904.0 114.108192 105666.34375 115.558723 53107.417969 191.266968 45324.128906 208.492905 48467.257812 242.283844 736485.5625 254.075058 51415.234375 254.283829 145256.28125 296.330841 9254859.0 309.333588 767222.5 338.341003 587025.75 355.274994 421756.8125 355.367859 65664644.0 355.459167 401940.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016352810 PEPMASS=355.367 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Hexadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C22H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-21-24-22(2)25/h23H,3-21H2,1-2H3,(H,24,25) INCHIAUX=RZIGNBLOSBGPCB-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352810 SCANS=9783 56.038681 7701.391113 57.0709 16941.972656 60.045151 16745.210938 71.086349 26792.101562 72.045143 256873.71875 72.081512 443087.84375 72.085609 14873.132812 78.846817 8511.333008 79.331329 9367.425781 85.101646 18520.060547 85.43631 10019.02832 88.839897 32555.273438 91.422592 9070.912109 92.553749 35354.796875 113.686417 10670.388672 114.074989 33403.660156 114.091591 3914598.75 114.108162 26618.152344 114.127647 12700.772461 125.139503 9464.175781 131.118561 21474.513672 197.020554 8807.369141 210.29184 13472.802734 242.283707 176400.578125 243.288345 21953.818359 254.282822 48040.007812 294.314789 19803.402344 296.330841 2173596.25 308.332153 31610.359375 309.30661 10736.466797 309.333954 667340.1875 309.370911 20063.458984 338.341003 144664.59375 355.171417 18377.365234 355.249542 51402.316406 355.368225 16520856.0 355.537292 21376.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016352811 PEPMASS=355.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Hexadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C22H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-21-24-22(2)25/h23H,3-21H2,1-2H3,(H,24,25) INCHIAUX=RZIGNBLOSBGPCB-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:4547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352811 SCANS=9784 51.75407 1734.29895 53.886749 2092.803955 57.200581 1865.841187 69.434288 1943.228027 72.045052 8393.061523 72.081512 18083.708984 87.222382 2097.935791 88.840683 2282.502441 92.551613 6134.95459 109.101341 5816.106445 114.091583 175324.671875 114.097397 2650.296143 114.099991 3632.21875 133.557892 2360.87207 162.462433 2645.577148 198.221466 10106.464844 241.158966 2524.281006 242.284561 8468.658203 249.611862 2604.520996 254.282776 3901.790283 296.33075 90172.273438 309.333496 6268.283691 334.475464 2387.195068 338.340668 7229.778809 355.109222 6675.526367 355.333191 18270.738281 355.367767 746497.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352812 PEPMASS=355.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Hexadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C22H46N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-18-21-24-22(2)25/h23H,3-21H2,1-2H3,(H,24,25) INCHIAUX=RZIGNBLOSBGPCB-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:4837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352812 SCANS=9785 72.081413 2388.897949 72.7799 2123.527588 74.867531 1806.019409 77.091431 2182.821533 92.553101 3133.210693 94.778671 2224.843018 100.11245 7813.095215 105.430519 2168.43335 110.877159 2123.219482 114.091614 17682.494141 121.598389 2303.452881 148.391083 2311.012695 296.330719 10939.432617 310.345764 4895.682617 355.368256 82494.53125 355.405548 4120.319824 END IONS BEGIN IONS TITLE=CCMSLIB00016352813 PEPMASS=300.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C19H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21/h20-21H,2-19H2,1H3 INCHIAUX=MNUDVSZRVYIBDQ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352813 SCANS=9786 57.070911 481481.53125 58.065979 979759.5 71.086197 591433.5 72.08139 96529.59375 75.079628 311462.5 76.072052 79047.210938 76.076378 1443428.25 85.101761 494897.375 88.566032 74177.851562 92.554024 247481.734375 97.076477 1331952.125 102.94297 83990.070312 109.076332 348343.5 241.436264 69876.835938 242.283569 126099.859375 254.283646 630802.6875 282.288574 77505.171875 282.315125 4393309.5 283.315399 93116.953125 300.214966 175016.4375 300.243744 5825154.0 300.266602 506804.09375 300.325653 160411664.0 300.382416 917562.5625 300.396698 1168042.875 300.416962 404350.125 300.475739 125276.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016352814 PEPMASS=300.326 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Hexadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCO INCHI=InChI=1S/C19H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-18-16-19-21/h20-21H,2-19H2,1H3 INCHIAUX=MNUDVSZRVYIBDQ-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352814 SCANS=9787 53.11187 55496.367188 57.048229 59338.578125 57.070709 252070.890625 58.06601 491344.71875 64.530037 73650.054688 66.138832 60755.738281 68.490227 68639.835938 71.086121 289815.25 75.079788 167025.703125 76.07637 953379.25 85.101547 241406.421875 92.548141 123747.296875 92.553726 210848.234375 97.076477 100233.960938 173.584442 68105.585938 242.283554 87876.703125 254.283737 227233.265625 282.284119 158037.765625 282.315155 2654087.5 300.252167 776083.0625 300.270752 341321.75 300.325653 85895856.0 300.382355 550017.4375 300.39624 606768.0 300.416595 189537.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016352815 PEPMASS=313.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C20H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21/h22H,2-21H2,1H3 INCHIAUX=QHYOCLZQBOTQDO-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352815 SCANS=9788 67.483833 9967.004883 71.086411 28574.789062 72.073151 55662.289062 72.075111 32019.927734 72.08149 7387284.5 72.089783 44185.507812 74.081284 31981.542969 78.338432 19789.212891 78.941948 9615.635742 84.078072 13655.580078 84.082657 25104.382812 85.101807 25857.257812 92.550812 103991.304688 102.325378 14220.076172 114.091476 32936.914062 120.082771 13139.749023 127.303383 9643.099609 131.105148 10826.710938 170.140137 11796.743164 242.283783 263288.65625 254.283478 27411.816406 257.293579 75936.25 268.299988 43579.796875 280.328766 12876.152344 282.314819 15677.771484 296.242462 31553.662109 296.261169 124063.09375 296.275208 99808.53125 296.33075 17144896.0 296.38504 85538.570312 296.400909 108357.710938 296.420624 48498.96875 313.279816 58570.496094 313.324371 263129.625 313.356964 6023689.5 313.432007 33482.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016352816 PEPMASS=313.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C20H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21/h22H,2-21H2,1H3 INCHIAUX=QHYOCLZQBOTQDO-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352816 SCANS=9789 54.201359 42719.113281 57.07132 55562.105469 64.535332 41595.871094 66.646538 44630.085938 71.086304 72481.140625 72.073441 106905.703125 72.075104 99710.140625 72.081512 24778450.0 72.089767 173092.453125 72.092178 63179.9375 74.081306 132539.34375 78.337883 66629.265625 84.07795 67162.453125 84.082474 92677.382812 92.553047 268248.28125 138.596191 56775.082031 242.283752 942639.25 256.993683 53664.296875 278.961823 48884.816406 296.261292 427179.4375 296.27536 369961.125 296.330841 63976096.0 296.38501 326401.375 296.400787 416822.21875 313.357178 24068082.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352817 PEPMASS=313.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Hexadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNCCCCN INCHI=InChI=1S/C20H44N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21/h22H,2-21H2,1H3 INCHIAUX=QHYOCLZQBOTQDO-UHFFFAOYSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:4545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352817 SCANS=9790 54.823818 1967.494873 57.486568 1715.891113 61.544029 1790.013794 65.383659 2085.11377 65.811653 2031.909546 67.752983 2123.400879 72.075981 4025.277588 72.078461 28860.458984 72.082939 115393.09375 77.805702 1938.455322 81.071518 3373.370361 85.102821 2373.595947 87.280922 1969.435547 87.457642 1985.180054 88.808998 2349.183594 91.05014 2877.615234 91.056389 20099.802734 95.087593 6136.990723 95.476868 2217.136719 97.066727 2522.749268 98.985924 4904.333984 107.086906 2600.168213 109.102913 4529.980469 113.097603 2873.479492 119.087112 2276.838623 121.102867 3390.236572 121.758942 2544.725586 123.117821 2903.422363 131.08551 2256.990723 135.118622 3632.782471 137.133957 3520.028564 147.118088 2698.438965 149.023361 17492.134766 149.133438 3303.625977 160.514542 2116.304932 165.129135 2723.606689 173.20224 2669.690674 191.416702 2619.897949 191.435257 2492.94873 242.284409 4259.050293 267.23407 2442.921387 277.216309 8672.93457 295.227448 15860.142578 296.330933 426860.84375 313.270294 14380.668945 313.357483 191920.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352818 PEPMASS=386.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Hexadecanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C22H43NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(24)25)20-26-19-4-2/h4,21,23H,2-3,5-20H2,1H3,(H,24,25)/t21-/m0/s1 INCHIAUX=SUWVLFFUYNLFTD-NRFANRHFSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352818 SCANS=9791 57.07082 75514.015625 58.995899 106307.414062 68.69294 57931.71875 70.065659 102738.890625 71.08622 110467.71875 71.932114 60185.53125 73.011353 24320072.0 73.014397 505930.6875 73.029266 143944.1875 76.925201 81387.65625 83.086037 90280.21875 85.101791 167934.34375 86.990387 306504.40625 88.022011 94964.515625 88.039978 258825.390625 92.550888 108103.125 96.574837 79920.765625 99.02668 363241.25 131.936554 73196.070312 136.80304 70256.210938 145.007874 519260.21875 145.012756 365297.53125 145.031647 65499072.0 145.050781 322658.71875 145.055557 461202.25 235.159668 77505.21875 240.268143 269827.90625 242.283661 1951334.625 254.283386 588118.375 266.283203 292638.03125 296.294952 90712.601562 298.255615 2620926.0 300.269287 397197.65625 312.289093 2163993.0 327.245148 70437.328125 329.951263 73811.75 340.303528 242142.59375 344.260742 1402049.5 386.308105 24544450.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352819 PEPMASS=386.308 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Hexadecanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C22H43NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-21(22(24)25)20-26-19-4-2/h4,21,23H,2-3,5-20H2,1H3,(H,24,25)/t21-/m0/s1 INCHIAUX=SUWVLFFUYNLFTD-NRFANRHFSA-N PUBMED=Hexadecanal_Amine_batch5_P5_C2.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352819 SCANS=9792 57.070869 44888.109375 58.995831 41366.820312 67.05381 30191.851562 70.065659 55961.460938 71.086212 85728.164062 73.011383 12114791.0 73.019913 84593.59375 73.02919 58797.285156 78.556267 30714.359375 85.101799 90744.046875 86.990662 144204.59375 88.022377 36982.359375 88.039993 90441.242188 91.019081 32731.601562 92.55262 113434.664062 94.864967 34176.328125 99.026756 169462.546875 128.286606 45928.972656 145.001129 99288.398438 145.008514 227427.1875 145.013382 241613.640625 145.022751 532627.0625 145.031708 32419220.0 145.056 177105.953125 145.068924 56912.511719 221.888489 36344.648438 240.268616 141380.59375 242.28389 1154938.0 254.284195 308198.59375 266.28476 120381.601562 298.255707 1415089.0 300.270966 220052.1875 312.289307 948775.0 340.301392 63113.519531 344.261444 793021.1875 386.207214 61026.277344 386.308289 12923124.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352820 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-11(2)14-12(3)13(15)16/h11-12,14H,4-10H2,1-3H3,(H,15,16) INCHIAUX=GTWBHGBUXDFXGF-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352820 SCANS=9793 57.06815 92772.773438 57.07074 1168732.875 62.905048 41516.941406 67.944313 46363.210938 70.794724 48119.175781 71.080147 48880.730469 71.086243 1257003.75 77.100418 38170.242188 85.025871 43913.535156 85.096657 100747.15625 85.101761 1652384.375 89.257378 47851.574219 90.055496 11183542.0 92.551353 388196.15625 99.117493 70882.640625 119.72596 45816.210938 174.674637 46228.390625 184.20578 691869.8125 230.211166 12478144.0 230.27179 74495.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352821 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-10-11(2)14-12(3)13(15)16/h11-12,14H,4-10H2,1-3H3,(H,15,16) INCHIAUX=GTWBHGBUXDFXGF-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352821 SCANS=9794 51.588692 4621.09375 54.228321 5276.944336 54.310131 5306.288086 55.055229 24885.242188 55.057579 4737.034668 56.050331 21493.876953 57.031349 4518.3125 57.068119 8062.873535 57.070759 127178.398438 57.35783 4679.770508 57.561039 16096.549805 57.56345 5232.016602 58.06609 15953.229492 58.074032 7780.691406 58.908691 4887.748535 60.081718 11922.802734 63.173859 6173.408691 69.070679 87958.882812 71.086258 95463.609375 72.045158 993784.1875 72.081543 731346.25 73.011124 7877.268066 77.5653 7145.046875 81.034248 13818.244141 83.086159 144348.140625 83.685532 5157.528809 85.028976 6204.501465 85.10183 142696.640625 86.097023 23619.015625 90.03775 106808.234375 90.055542 1331559.0 90.092072 12700.100586 92.551903 12277.061523 95.085991 13413.749023 97.064857 6341.864746 97.101624 125972.632812 107.08622 6395.119141 109.101936 11826.958008 111.080963 15100.486328 111.117043 32280.5625 114.091789 27727.345703 118.068283 10963.180664 121.101517 9009.880859 128.107376 31472.863281 128.143951 11446.759766 129.091248 9619.31543 130.159561 20507.769531 131.070663 11798.515625 131.162628 48822.320312 132.074081 7544.227051 132.166504 25325.378906 138.573273 7104.454102 139.148254 14965.423828 142.122879 27762.962891 142.158966 38049.757812 149.132233 39684.429688 156.139008 9255.938477 156.174942 32019.515625 157.178406 16471.175781 167.143112 92449.257812 170.154114 16985.169922 170.190216 209234.53125 184.097046 5831.109375 184.206299 23001.337891 185.154205 12304.198242 187.151321 9932.774414 202.161819 8535.138672 212.172546 34869.617188 212.182373 35408.910156 212.200943 2204695.75 212.236542 1204685.375 230.16214 23221.535156 230.193802 170796.0 230.213211 1971755.625 230.248734 7367945.5 230.27562 2002895.375 END IONS BEGIN IONS TITLE=CCMSLIB00016352822 PEPMASS=315.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Decanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-8-10-13(2)20-14(15(21)22)11-9-12-19-16(17)18/h13-14,20H,3-12H2,1-2H3,(H,21,22)(H4,17,18,19) INCHIAUX=KKFXMWTUMKHHGC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352822 SCANS=9795 52.50948 22390.298828 54.413212 23302.851562 55.05529 25434.306641 56.455978 23599.257812 57.07082 160462.71875 58.06601 655787.1875 60.05648 327638.28125 70.065903 1625786.375 71.086273 153319.25 72.081528 1824974.25 72.084953 26731.558594 72.085663 43183.632812 85.101669 213041.40625 87.07988 34313.410156 92.549393 60843.5 92.554581 44187.589844 97.072166 25358.921875 97.076561 262891.84375 98.060516 148003.59375 106.022377 24967.986328 112.087227 1753648.0 112.112747 33733.726562 113.071152 148836.046875 114.102867 3026558.0 115.086906 240986.1875 116.070847 2287843.0 116.077599 27211.332031 118.086487 3379757.5 129.10231 7611316.5 130.097504 1670924.625 130.105545 30113.273438 140.081802 96831.34375 141.065887 44897.800781 157.097092 963044.1875 158.092331 3074399.25 158.117569 92143.609375 158.190247 106879.710938 168.51326 32711.371094 170.19017 5601800.0 174.111343 69860.234375 175.107574 4235031.5 179.978348 33771.75 210.221512 206880.78125 212.237106 2478113.5 216.194946 30571.275391 237.231461 60365.695312 238.215958 73618.203125 252.242493 39808.351562 254.259857 57242.832031 255.242218 252813.21875 256.226807 5188077.5 257.231903 42665.984375 269.270538 381680.6875 271.285095 320591.34375 297.233398 54600.996094 297.264252 477569.65625 298.249573 135996.71875 315.187958 51462.082031 315.270569 16286388.0 315.337219 41335.128906 315.351044 55039.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016352823 PEPMASS=337.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-8-10-13(2)20-14(15(21)22)11-9-12-19-16(17)18/h13-14,20H,3-12H2,1-2H3,(H,21,22)(H4,17,18,19) INCHIAUX=KKFXMWTUMKHHGC-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352823 SCANS=9796 61.217251 3187.110107 68.239639 2778.69751 72.717377 2987.358154 81.418793 3028.854736 84.313026 4271.585938 87.548042 3565.612549 90.665833 3383.23877 92.047447 7859.992676 92.553551 20056.001953 99.053574 3030.508789 106.634827 2976.590576 135.052856 8875.803711 137.0681 8922.487305 138.052475 152125.296875 138.063202 7388.213867 139.056152 31186.939453 150.063812 17858.160156 152.079315 29778.585938 162.03598 4961.083008 162.06366 829952.9375 163.047897 16334.472656 178.082352 15457.757812 179.090317 14190.923828 180.074158 657810.1875 196.093079 4470.689941 197.10112 4031.610596 203.089783 4700.547363 210.221481 20531.074219 229.495438 3835.100098 232.203659 28184.050781 250.213226 10887.353516 259.214081 4558.658203 260.198486 11736.736328 274.226166 4578.386719 277.224762 321924.6875 278.208557 536592.0 279.212036 44526.195312 291.251221 19112.787109 293.266815 8269.041992 295.235382 82878.703125 296.238464 410910.3125 302.221191 6467.54834 319.246399 730749.5625 320.230225 36115.355469 337.256866 1360480.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352824 PEPMASS=315.276 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Decanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-8-10-13(2)20-16(18)19-12-9-11-14(17)15(21)22/h13-14H,3-12,17H2,1-2H3,(H,21,22)(H3,18,19,20) INCHIAUX=OPMAIGQLZUWGKU-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352824 SCANS=9797 52.50948 22390.298828 54.413212 23302.851562 55.05529 25434.306641 56.455978 23599.257812 57.07082 160462.71875 58.06601 655787.1875 60.05648 327638.28125 70.065903 1625786.375 71.086273 153319.25 72.081528 1824974.25 72.084953 26731.558594 72.085663 43183.632812 85.101669 213041.40625 87.07988 34313.410156 92.549393 60843.5 92.554581 44187.589844 97.072166 25358.921875 97.076561 262891.84375 98.060516 148003.59375 106.022377 24967.986328 112.087227 1753648.0 112.112747 33733.726562 113.071152 148836.046875 114.102867 3026558.0 115.086906 240986.1875 116.070847 2287843.0 116.077599 27211.332031 118.086487 3379757.5 129.10231 7611316.5 130.097504 1670924.625 130.105545 30113.273438 140.081802 96831.34375 141.065887 44897.800781 157.097092 963044.1875 158.092331 3074399.25 158.117569 92143.609375 158.190247 106879.710938 168.51326 32711.371094 170.19017 5601800.0 174.111343 69860.234375 175.107574 4235031.5 179.978348 33771.75 210.221512 206880.78125 212.237106 2478113.5 216.194946 30571.275391 237.231461 60365.695312 238.215958 73618.203125 252.242493 39808.351562 254.259857 57242.832031 255.242218 252813.21875 256.226807 5188077.5 257.231903 42665.984375 269.270538 381680.6875 271.285095 320591.34375 297.233398 54600.996094 297.264252 477569.65625 298.249573 135996.71875 315.187958 51462.082031 315.270569 16286388.0 315.337219 41335.128906 315.351044 55039.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016352825 PEPMASS=337.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-8-10-13(2)20-16(18)19-12-9-11-14(17)15(21)22/h13-14H,3-12,17H2,1-2H3,(H,21,22)(H3,18,19,20) INCHIAUX=OPMAIGQLZUWGKU-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352825 SCANS=9798 61.217251 3187.110107 68.239639 2778.69751 72.717377 2987.358154 81.418793 3028.854736 84.313026 4271.585938 87.548042 3565.612549 90.665833 3383.23877 92.047447 7859.992676 92.553551 20056.001953 99.053574 3030.508789 106.634827 2976.590576 135.052856 8875.803711 137.0681 8922.487305 138.052475 152125.296875 138.063202 7388.213867 139.056152 31186.939453 150.063812 17858.160156 152.079315 29778.585938 162.03598 4961.083008 162.06366 829952.9375 163.047897 16334.472656 178.082352 15457.757812 179.090317 14190.923828 180.074158 657810.1875 196.093079 4470.689941 197.10112 4031.610596 203.089783 4700.547363 210.221481 20531.074219 229.495438 3835.100098 232.203659 28184.050781 250.213226 10887.353516 259.214081 4558.658203 260.198486 11736.736328 274.226166 4578.386719 277.224762 321924.6875 278.208557 536592.0 279.212036 44526.195312 291.251221 19112.787109 293.266815 8269.041992 295.235382 82878.703125 296.238464 410910.3125 302.221191 6467.54834 319.246399 730749.5625 320.230225 36115.355469 337.256866 1360480.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352826 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-6-7-8-9-11(2)16-12(14(18)19)10-13(15)17/h11-12,16H,3-10H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=JGIYHFAZKWTNBI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352826 SCANS=9799 54.60627 24331.431641 56.050369 39496.066406 57.070782 512477.53125 57.07354 16992.324219 58.074219 29121.302734 60.04525 43578.839844 66.40625 23871.177734 66.618538 24136.859375 68.303307 25557.712891 69.070793 27861.414062 69.222054 23976.009766 70.029587 61360.378906 70.065872 718682.875 71.086288 563360.1875 72.0896 39509.238281 72.612343 23865.082031 74.024384 1593979.0 74.028633 63874.722656 85.096649 41868.675781 85.101791 674094.1875 85.106827 47474.144531 86.097038 1659980.75 86.105148 57975.546875 87.055878 3773550.75 87.094788 34468.472656 87.100304 707155.625 88.039871 465418.46875 92.553322 72277.148438 97.076622 28123.039062 98.023972 36088.710938 102.048378 63695.949219 102.055359 2208053.0 111.262321 26778.232422 115.086868 631053.3125 116.026382 54094.277344 116.034462 1083431.875 116.070847 1385883.125 118.086441 89225.96875 124.748962 32262.875 128.143341 139181.546875 129.102646 211788.859375 130.086227 47429.300781 132.101959 993374.375 133.060791 7934649.5 133.105392 574955.4375 157.097336 38894.785156 158.189987 289794.15625 175.107651 130902.234375 210.221573 62606.390625 214.179962 5915433.5 227.211578 943430.4375 227.255905 444813.78125 255.217529 49801.125 255.242783 729709.5625 256.189972 276294.375 256.226562 1288052.375 273.155731 93284.882812 273.216675 12215355.0 273.259674 3467610.0 278.374969 29265.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016352827 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-6-7-8-9-11(2)16-12(14(18)19)10-13(15)17/h11-12,16H,3-10H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=JGIYHFAZKWTNBI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352827 SCANS=9800 52.226662 65802.367188 52.405449 55037.941406 56.050461 112946.765625 57.07077 1090564.625 58.791889 56814.964844 60.045269 144913.265625 70.029617 135499.40625 70.065964 455651.3125 71.086258 1187265.0 74.024406 4877780.5 77.905457 66184.632812 81.406517 76273.265625 85.101807 1829065.75 87.055908 10581817.0 87.059937 214792.640625 88.034721 85034.40625 88.039932 1368493.875 90.778664 103183.804688 92.550323 168206.125 92.555367 92538.320312 93.933563 68231.460938 96.162376 74923.820312 98.024689 119165.742188 99.117302 96224.882812 102.055397 6346518.5 115.086861 442570.75 116.034538 3293084.25 116.040878 66836.382812 116.070908 1291482.625 130.086792 99866.1875 133.040085 137944.609375 133.060822 23949364.0 144.907623 72668.765625 158.190002 232535.015625 210.222244 82308.515625 214.179962 19281902.0 227.211639 3188040.5 255.242035 511095.15625 256.189941 925186.3125 256.226807 886642.375 273.155518 302541.4375 273.167023 149975.75 273.217041 40612204.0 273.248138 1252992.75 273.278778 281646.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016352828 PEPMASS=295.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-6-7-8-9-11(2)16-12(14(18)19)10-13(15)17/h11-12,16H,3-10H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=JGIYHFAZKWTNBI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352828 SCANS=9801 50.983009 9272.879883 59.03965 12795.21875 73.798447 18653.746094 76.228996 9147.294922 92.549637 28952.667969 105.071228 11857.228516 109.037567 13713.24707 110.021584 78273.085938 118.069221 15419.612305 120.989822 135973.1875 138.016068 2178111.25 138.051971 64805.9375 155.042511 49321.203125 162.178772 9921.970703 192.17218 1471909.75 206.187241 66808.210938 210.182831 257597.765625 233.199005 29330.621094 236.161743 4793300.5 236.210419 27527.953125 251.209351 171159.296875 254.172638 20062.283203 260.161957 101427.421875 270.099701 12296.188477 277.188873 70134.695312 277.219299 10674.306641 278.20929 18979.095703 295.129669 38364.058594 295.198914 6228418.5 295.231384 227229.703125 295.255554 25782.849609 295.268066 38248.800781 END IONS BEGIN IONS TITLE=CCMSLIB00016352829 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-11(2)15-12(14(18)19)10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=VAYLKNOFMVHYKD-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352829 SCANS=9802 54.534962 11753.991211 57.068501 10435.358398 57.070789 459635.5625 57.07362 18421.648438 65.726372 10790.53125 70.029694 22024.193359 70.065826 76320.46875 70.515167 12167.447266 71.069191 27842.917969 71.086258 432949.96875 72.089706 28684.359375 74.020988 10048.196289 74.024384 944975.875 74.060982 23227.494141 85.101784 614653.0 86.097008 108498.398438 86.10524 40643.804688 87.055939 229754.921875 87.100327 60523.847656 88.039871 2436690.0 88.058723 63871.90625 92.552406 104388.515625 99.11705 13987.064453 102.055313 186100.9375 103.058456 36417.441406 108.290947 14753.15625 115.086578 77115.203125 116.034477 2335174.5 116.040733 40531.992188 116.070869 191399.21875 116.090263 19764.839844 117.038017 34156.214844 117.074417 67221.960938 132.101776 38024.546875 133.060822 437241.75 133.105377 44450.773438 134.02359 37370.84375 134.044785 6394012.5 134.052734 101483.921875 134.063828 166098.8125 134.080566 49390.8125 134.105835 27883.210938 158.189438 26977.068359 159.193375 38479.128906 175.106827 13723.078125 214.135345 15322.601562 214.179962 310089.9375 215.183426 435689.15625 228.194305 88195.0625 228.214584 65560.84375 228.258148 24212.941406 256.247437 126274.351562 257.192139 23841.070312 257.230103 218043.875 274.199158 4728972.5 274.260498 372360.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016352830 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-9-11(2)15-12(14(18)19)10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=VAYLKNOFMVHYKD-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352830 SCANS=9803 51.27739 7977.275391 53.189159 6948.572266 57.07077 41065.324219 58.074181 13830.509766 58.51458 6651.870117 64.970886 7965.836914 68.563026 12332.792969 70.065887 1548311.875 71.063522 45474.585938 71.069199 566483.6875 71.073059 17888.8125 71.074982 9629.987305 71.086273 63710.644531 72.081444 18517.392578 72.089684 21054.431641 74.024246 48849.828125 85.101753 88882.3125 86.105133 31137.740234 87.600517 7519.64209 88.039917 122445.296875 88.076622 11305.702148 92.551804 34284.089844 115.086838 88953.804688 116.034599 121999.960938 116.070831 3535110.25 116.084488 18041.736328 116.087883 65727.554688 117.074242 1765002.375 133.060226 8791.210938 134.044754 315166.40625 134.064087 9670.835938 135.369812 7722.550781 136.49086 8255.705078 158.176727 12492.400391 158.190277 524182.4375 158.203583 10404.759766 158.209961 11128.939453 159.19371 926521.8125 164.057251 8555.267578 169.711777 8076.419434 211.224396 57018.925781 213.240036 15146.053711 214.179245 14174.59668 215.183548 17517.669922 229.235382 78274.492188 256.246216 263757.78125 257.230072 504540.40625 257.258209 13443.905273 274.200958 224363.25 274.222107 16606.037109 274.256531 7379238.5 274.305939 41221.171875 274.31839 59129.445312 291.094086 8570.095703 END IONS BEGIN IONS TITLE=CCMSLIB00016352831 PEPMASS=288.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-12(2)16-13(15(19)20)10-11-14(17)18/h12-13,16H,3-11H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=XDGODQMTJMZIMY-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352831 SCANS=9804 50.075218 6773.182129 50.233849 6479.506836 56.050991 11323.350586 56.661308 6297.835449 57.071289 143207.4375 57.17247 6119.658691 58.074551 13111.90332 70.066383 34893.019531 71.06955 14844.000977 71.086273 141068.484375 72.090027 17397.232422 73.16407 6930.515625 84.037682 17120.152344 84.040077 16337.612305 84.045013 784233.0625 84.07399 14175.588867 84.081413 664448.4375 85.029602 16082.117188 85.043381 16466.402344 85.048828 60913.824219 85.07959 25963.878906 85.084663 290209.59375 85.101784 188176.484375 86.096786 9984.045898 86.105476 18582.197266 88.02282 24733.458984 88.040497 22944.933594 101.071777 32589.394531 102.045082 15906.990234 102.055367 678500.0625 102.074417 14178.862305 102.092087 14075.055664 112.076462 18325.568359 113.079437 8815.492188 120.011627 10935.061523 129.102509 67543.445312 130.041992 35666.816406 130.049927 2438174.0 130.071259 15022.915039 130.086304 770865.5625 130.106049 36465.921875 131.015884 21452.197266 131.033447 24997.177734 131.043594 12762.885742 131.053482 439577.34375 131.089798 430347.75 131.099686 19176.195312 147.076797 86771.984375 147.112991 61229.230469 148.043518 84192.929688 148.060318 1483911.375 148.079529 55886.785156 148.116791 40535.054688 158.190002 35310.792969 159.193222 70535.453125 164.407211 8021.182129 170.805359 8956.170898 193.134537 7809.09082 215.122498 9316.018555 219.855484 8110.304688 225.202377 27057.158203 225.239838 48764.773438 228.194183 14449.170898 229.197968 16958.951172 230.936325 7656.39502 238.233276 29940.119141 241.224899 10731.242188 241.586426 9251.485352 242.208832 85761.5 242.228882 107812.882812 243.251007 52776.710938 252.249359 19934.046875 270.262421 144061.453125 271.207184 63454.078125 271.242676 326683.3125 288.212677 2389960.0 288.266907 1732680.625 288.302094 86271.773438 288.316772 55882.191406 288.336426 28630.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016352832 PEPMASS=288.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-12(2)16-13(15(19)20)10-11-14(17)18/h12-13,16H,3-11H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=XDGODQMTJMZIMY-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352832 SCANS=9805 53.645111 40911.625 57.07085 265406.40625 58.898319 34962.179688 60.18409 37196.558594 60.60651 36298.292969 64.383438 37432.675781 66.502647 41410.886719 71.086288 259532.578125 84.045021 1568311.75 84.081429 443277.03125 85.028763 81311.710938 85.08461 130375.3125 85.101807 414470.0 89.551407 48957.113281 91.711617 48265.449219 92.549454 98180.46875 92.554466 62206.050781 92.871429 41238.117188 102.055367 1538377.25 129.102463 51958.320312 129.777191 49035.859375 130.049942 4180275.75 130.058029 56678.125 130.086258 589843.625 131.03363 98983.71875 131.089844 245544.890625 139.030212 45176.230469 148.060364 3912036.5 152.143005 43385.703125 159.19397 39028.96875 175.357559 45608.582031 242.210754 213196.859375 248.827957 42769.996094 270.261475 93358.3125 271.245178 253705.09375 287.196136 54495.960938 288.216675 7795308.5 288.268005 1435277.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352833 PEPMASS=310.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-3-4-5-6-7-8-9-12(2)16-13(15(19)20)10-11-14(17)18/h12-13,16H,3-11H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=XDGODQMTJMZIMY-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352833 SCANS=9806 83.061073 6179.149414 92.551643 7471.902832 97.101646 1986.849121 103.090271 2087.462891 109.02623 1909.607056 110.071541 45608.417969 124.03698 7644.034668 124.087044 16967.84375 126.103256 2859.455566 132.084061 2122.731689 138.102249 2833.434082 146.608551 2242.542725 148.310913 1931.17395 152.03186 3047.161865 153.015579 4371.28418 156.076675 4144.818359 170.092194 40535.011719 211.105469 10096.373047 250.227219 48269.542969 264.190552 3543.157471 264.210663 6578.212891 264.243469 13639.692383 266.226746 3282.302002 266.25827 2578.095459 275.459229 2387.808838 292.184296 65973.617188 293.191162 3911.611084 310.199097 177768.515625 310.250549 140766.75 310.302979 3224.0354 310.343842 5950.456543 333.21582 2598.717041 END IONS BEGIN IONS TITLE=CCMSLIB00016352834 PEPMASS=287.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-3-4-5-6-7-8-9-12(2)17-13(15(19)20)10-11-14(16)18/h12-13,17H,3-11H2,1-2H3,(H2,16,18)(H,19,20) INCHIAUX=SMVYCWCEJJWFHJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352834 SCANS=9807 56.050468 108701.210938 57.068642 86715.96875 57.070839 766747.75 63.20924 103481.46875 64.674957 90302.101562 65.224213 96530.757812 71.086304 958791.125 71.806847 146942.828125 77.314453 109567.054688 78.713699 93086.25 84.045021 13643795.0 84.049057 209450.953125 84.081398 3301065.5 85.028923 351996.75 85.101822 1251633.25 88.039886 255673.46875 92.55146 430009.75 101.066116 129906.429688 101.071327 3378437.5 102.055359 1412548.125 112.039963 136790.21875 112.076134 185033.484375 116.070953 164506.921875 129.102341 456304.1875 130.049957 82352864.0 130.07016 518926.53125 130.07634 142203.8125 130.086212 4006051.25 134.371536 93918.75 142.608551 124153.140625 147.076355 9393582.0 147.113174 155041.28125 148.06073 275667.65625 150.506134 125903.46875 158.190338 1758672.875 206.352081 115519.648438 224.200211 1941515.625 224.235916 224620.640625 228.195724 831320.4375 237.097092 128315.007812 241.227249 9364939.0 242.247635 226201.609375 269.259399 330917.1875 270.183075 74981.921875 270.206329 3458015.75 270.24231 1288378.5 287.165405 532902.25 287.232941 71117928.0 287.267975 6508190.0 287.300262 337733.46875 296.808228 130186.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016352835 PEPMASS=287.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-3-4-5-6-7-8-9-12(2)17-13(15(19)20)10-11-14(16)18/h12-13,17H,3-11H2,1-2H3,(H2,16,18)(H,19,20) INCHIAUX=SMVYCWCEJJWFHJ-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352835 SCANS=9808 51.574539 183371.65625 54.88475 191378.484375 55.502048 201914.3125 56.91021 171136.65625 57.07074 1776616.0 71.083183 215422.875 71.086357 1528941.5 71.806831 385666.90625 73.839706 308559.25 84.045029 29052954.0 84.081177 538664.8125 85.029053 689369.5625 85.101791 2250033.5 92.553963 728697.5 101.071373 7328219.0 102.055481 2650422.25 112.076157 222218.515625 130.029602 1054383.875 130.049957 181859440.0 130.070374 1294278.875 130.082886 227289.96875 130.086456 346782.90625 135.084518 238364.3125 147.07637 22412890.0 148.059845 350068.78125 152.270523 248620.40625 158.190277 3244384.0 210.391479 255208.453125 216.724533 241080.640625 224.200836 4446134.5 241.227234 20929414.0 270.206146 8623798.0 270.236053 325011.4375 287.232666 203471632.0 287.257965 2872992.25 287.299957 1417406.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352836 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-11(2)13-10-12(14)15/h11,13H,3-10H2,1-2H3,(H,14,15) INCHIAUX=XFCNJGMEDSUUNI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352836 SCANS=9809 57.07077 1476014.0 57.073689 64097.375 58.066021 261549.015625 71.086273 1663810.375 71.090271 50977.648438 76.030998 59196.457031 76.040024 10000301.0 85.101768 2082620.25 90.037804 271552.0 92.549782 121941.5625 99.117317 123192.960938 108.506927 45762.992188 113.262703 42866.027344 115.086998 108398.078125 118.032043 222476.28125 170.190353 183356.921875 188.146667 104009.796875 197.538986 49883.613281 198.22171 769217.5625 216.140686 185568.875 216.195724 7393448.0 216.230988 3315608.25 234.06871 44750.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016352837 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCC(=O)O INCHI=InChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-11(2)13-10-12(14)15/h11,13H,3-10H2,1-2H3,(H,14,15) INCHIAUX=XFCNJGMEDSUUNI-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352837 SCANS=9810 55.507568 31496.742188 57.070759 1303264.875 57.073639 36603.457031 65.66272 27405.035156 71.086273 1457419.125 76.040009 9501108.0 85.101768 1910246.875 92.553818 118340.382812 99.117302 94009.875 103.395126 31250.599609 146.390076 31684.984375 148.949982 31011.216797 170.190094 138302.859375 172.754501 36979.566406 174.057007 36605.308594 177.492767 33620.109375 207.471359 36327.609375 216.195648 7274120.0 216.230408 114777.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352838 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H34N2O3/c1-5-6-7-8-9-10-11-14(4)18-12-15(20)19-16(13(2)3)17(21)22/h13-14,16,18H,5-12H2,1-4H3,(H,19,20)(H,21,22)/t14?,16-/m0/s1 INCHIAUX=RRHYVPUNKOWNRC-WMCAAGNKSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352838 SCANS=9811 53.614491 499691.0 55.493408 522046.90625 57.070801 2804379.75 58.063099 724709.3125 58.066021 17810994.0 70.065941 1432013.625 71.086433 3055545.25 72.077454 896483.0 72.08152 27741230.0 76.561523 469017.90625 80.158867 484473.0625 81.513168 506436.3125 85.101761 3623689.25 85.106041 471378.5 90.615631 498970.46875 92.551727 1993618.75 93.492447 462789.1875 112.086952 965656.5 114.103104 2981335.25 116.070824 2358622.0 118.086487 90408832.0 129.10231 194916080.0 130.097244 1467735.5 157.097137 23036070.0 158.092285 2173799.25 158.116837 901455.5625 170.160721 817286.6875 170.190201 138631632.0 175.10762 97602992.0 176.348251 497351.9375 212.237396 1892300.75 216.194885 637371.1875 256.227051 4563060.0 269.258331 2119164.25 287.777283 605915.0 315.263916 214300160.0 331.279816 585662.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352839 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H34N2O3/c1-5-6-7-8-9-10-11-14(4)18-12-15(20)19-16(13(2)3)17(21)22/h13-14,16,18H,5-12H2,1-4H3,(H,19,20)(H,21,22)/t14?,16-/m0/s1 INCHIAUX=RRHYVPUNKOWNRC-WMCAAGNKSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352839 SCANS=9812 50.37455 398566.3125 57.070751 2053017.25 58.06308 571359.0625 58.066002 11711275.0 69.264183 431933.53125 71.086273 1872054.25 72.077393 500363.25 72.081512 18777246.0 72.08445 279426.9375 85.101982 2482680.0 92.548668 1020920.25 92.554573 1154020.5 118.086456 64119924.0 129.10231 128826888.0 129.122238 794081.625 157.097183 14544447.0 170.190216 91215288.0 175.107635 65607884.0 202.825729 648724.4375 256.228455 859284.125 269.258636 1896813.25 315.263855 151008944.0 315.338226 877897.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352840 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-9-13(2)19-15(16(20)21)10-14-11-17-12-18-14/h11-13,15,19H,3-10H2,1-2H3,(H,17,18)(H,20,21) INCHIAUX=LDTQGCDBKBGHOK-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352840 SCANS=9813 57.07082 1628644.875 58.065941 649472.0 58.690659 266687.34375 62.24353 344595.75 62.555901 652985.0 62.708179 301451.75 71.086258 1906576.5 74.057037 747555.625 74.060699 292641.15625 81.045151 695277.5625 82.049622 376777.03125 82.053741 882425.4375 82.528831 339148.5 83.060989 20666664.0 83.065247 461776.4375 85.101837 2596039.5 92.551804 1195076.625 93.045372 2547618.0 95.056068 375413.75 95.060837 23323450.0 102.055389 520296.71875 110.055878 1719117.375 110.058937 1068259.875 110.071587 218149936.0 110.087242 1457425.5 111.055367 743597.125 112.087227 16768342.0 125.005791 331409.0625 138.066193 2265259.5 138.102493 6006883.0 139.049927 745609.9375 156.050446 853000.125 156.076706 140880288.0 158.189926 452344.8125 170.190826 2405999.5 214.180557 421415.25 250.17334 2045018.125 250.184204 1298436.25 250.227493 250368144.0 250.270477 1401009.625 250.281433 1759339.375 252.243195 23394750.0 252.263535 474325.03125 278.221222 2323106.5 296.162598 2257413.0 296.178955 1592274.5 296.23291 349714624.0 296.302399 2099496.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352841 PEPMASS=296.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-9-13(2)19-15(16(20)21)10-14-11-17-12-18-14/h11-13,15,19H,3-10H2,1-2H3,(H,17,18)(H,20,21) INCHIAUX=LDTQGCDBKBGHOK-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352841 SCANS=9814 57.0709 153309.46875 60.460629 35352.679688 62.39743 42291.300781 62.55611 74581.453125 63.469509 39765.980469 64.820641 33302.339844 71.086357 175802.546875 74.056862 68583.609375 78.327003 40266.734375 82.053329 87133.570312 83.060989 2086059.625 83.065979 97586.765625 85.10183 271634.90625 92.550392 83627.0 93.045357 230575.125 95.060837 2486097.25 110.071587 22020984.0 110.087349 154517.9375 111.055634 76714.960938 112.087196 1958368.0 138.066147 225129.078125 138.102402 640677.0625 139.050079 148252.5 156.076706 14059307.0 170.19101 216087.078125 214.179718 81425.632812 250.17395 188911.90625 250.227524 25733654.0 250.270721 110195.125 250.281555 158881.421875 252.243195 2261989.25 278.221893 326943.3125 296.164093 208772.890625 296.178925 209676.015625 296.23291 35595196.0 296.302979 221460.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016352842 PEPMASS=318.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H29N3O2/c1-3-4-5-6-7-8-9-13(2)19-15(16(20)21)10-14-11-17-12-18-14/h11-13,15,19H,3-10H2,1-2H3,(H,17,18)(H,20,21) INCHIAUX=LDTQGCDBKBGHOK-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352842 SCANS=9815 51.446239 3351.553711 56.25499 3255.592773 58.065979 6010.515137 59.061352 5517.273438 63.981522 3531.003662 79.552193 10363.794922 80.651909 4479.918457 92.551086 14576.854492 103.539619 4134.032227 105.042877 6867.214355 110.071609 14510.889648 116.053177 5006.121094 117.042549 380489.8125 119.089821 5665.39209 124.498398 4049.903564 129.102234 12919.53125 130.105682 12229.87793 131.107254 4810.722168 132.053223 623382.4375 133.037277 413407.15625 133.060959 290592.15625 133.069092 6015.726074 134.068817 147231.28125 136.0849 4294.913574 146.521606 4234.430664 149.031799 14278.556641 161.031876 36579.859375 170.190247 10187.085938 171.193542 11796.123047 172.196762 7731.755859 176.110352 7673.419922 177.05072 10214.003906 177.111206 8638.605469 178.058502 175097.390625 178.115173 8152.111328 192.172134 80751.601562 192.188309 6509.544922 201.122894 8933.833008 210.182404 19170.470703 236.161652 146918.8125 250.227173 28343.105469 258.144073 6863.412598 259.236694 10082.013672 272.209229 117732.484375 274.225342 70798.539062 290.220032 24503.285156 297.724518 4818.476074 300.177155 6133.160156 300.204102 332550.125 318.115356 12481.814453 318.137573 35177.410156 318.152893 29948.703125 318.214752 5310677.5 318.266724 28921.962891 318.275299 92636.726562 318.291229 30648.525391 318.315491 29110.810547 318.357239 5445.856445 336.223389 5435.592773 END IONS BEGIN IONS TITLE=CCMSLIB00016352843 PEPMASS=258.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C14H27NOS/c1-3-4-5-6-7-8-9-12(2)15-13-10-11-17-14(13)16/h12-13,15H,3-11H2,1-2H3/t12?,13-/m0/s1 INCHIAUX=PPMWBEGTSIBCMQ-ABLWVSNPSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352843 SCANS=9816 54.341282 80728.289062 55.055149 117503.734375 56.050381 2517233.5 57.07077 3899838.5 57.073631 189516.8125 70.065987 119681.210938 71.069221 141735.546875 71.086281 3727303.25 72.077393 123275.640625 72.081543 4922684.0 73.01133 690298.625 83.086143 190995.09375 84.392326 106997.03125 85.101799 5029906.0 85.349609 105044.523438 85.909264 88340.023438 90.026161 438273.5625 90.037758 62148672.0 91.814247 103010.492188 92.552277 476029.40625 100.021873 511306.125 101.006111 481279.875 116.070763 131820.734375 117.07431 270280.4375 118.015099 373226.21875 118.032341 52981516.0 118.077682 227411.53125 118.086433 5574659.0 118.094879 256723.109375 142.765167 129752.609375 187.151337 1026820.3125 212.237274 1190134.125 230.193527 13900143.0 258.188416 39774300.0 258.242828 11523289.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352844 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H33NO2/c1-5-7-8-9-10-11-12-14(4)17-15(16(18)19)13(3)6-2/h13-15,17H,5-12H2,1-4H3,(H,18,19)/t13-,14?,15-/m0/s1 INCHIAUX=AGXMHROGDZBNSC-LWEDLAQUSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352844 SCANS=9817 56.050369 61832.910156 57.068169 135557.34375 57.070801 2023816.625 62.88538 59918.050781 65.367554 58864.554688 69.070602 605001.6875 71.086304 1628870.25 73.06588 69130.898438 85.101822 2129119.5 86.097054 30563044.0 86.101143 512570.6875 92.553162 307702.4375 132.101944 21710766.0 148.532288 80584.671875 213.196457 397422.15625 226.252716 6732916.5 226.270721 91443.835938 227.211731 393007.0 272.258118 44573096.0 272.319305 285673.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016352845 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H33NO2/c1-5-7-8-9-10-11-12-14(4)17-15(16(18)19)13(3)6-2/h13-15,17H,5-12H2,1-4H3,(H,18,19)/t13-,14?,15-/m0/s1 INCHIAUX=AGXMHROGDZBNSC-LWEDLAQUSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352845 SCANS=9818 50.849491 1766.881836 56.050449 2674.164062 57.068199 2718.656006 57.070789 38547.929688 61.35688 2276.271484 65.804893 1819.019409 68.063652 2285.088623 69.070641 13642.290039 70.065941 3130.292236 71.086273 34543.574219 71.733223 1997.211792 85.101791 49365.878906 86.097031 649503.0625 88.75666 2420.210449 92.549973 5049.199219 92.555183 2278.499512 104.053253 55133.324219 113.919167 2099.184814 120.045143 2810.822266 124.057518 2384.938721 132.04776 39855.472656 132.094131 6527.198242 132.101929 459348.15625 155.142883 3156.550537 226.252655 135313.203125 227.210983 2417.611084 244.209396 3303.680664 272.144012 3023.032715 272.173309 4122.057617 272.205627 40331.019531 272.258087 1055164.0 272.290649 15880.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016352846 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-3-4-5-6-7-8-11-14(2)18-15(16(19)20)12-9-10-13-17/h14-15,18H,3-13,17H2,1-2H3,(H,19,20) INCHIAUX=JIONYOSVZLTMPH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352846 SCANS=9819 51.924049 14361.008789 53.372719 13226.540039 56.050369 39320.285156 57.070782 164288.140625 59.64465 14412.212891 67.055054 15526.430664 68.034851 15571.900391 70.065903 240594.640625 71.086243 199405.28125 71.816254 23345.962891 84.044991 632651.8125 84.081383 3909404.75 84.13839 15814.207031 84.233192 19971.935547 85.028923 22170.980469 85.065407 20452.804688 85.101723 211641.578125 86.097076 41699.0 88.03981 37569.972656 92.552757 60859.148438 101.071381 109730.070312 101.107483 22207.087891 102.055344 86065.632812 102.091759 88141.882812 112.076302 84448.898438 116.071136 29319.326172 129.102219 388215.15625 130.049911 3890928.0 130.086258 5089822.0 132.351898 17390.453125 147.076279 483350.625 147.102692 12983.313477 147.112717 458980.09375 147.121872 13200.401367 148.05986 19768.380859 158.190094 424043.0625 158.202301 29614.111328 210.221771 31615.582031 218.055588 16493.523438 224.201553 84197.773438 224.237061 253214.359375 228.195236 106759.765625 237.232208 128821.359375 241.227173 401473.84375 241.263489 84883.8125 242.247665 162883.96875 251.248154 30605.164062 269.258636 643902.125 270.207275 155263.28125 270.24234 1574128.25 270.264893 21111.457031 287.232635 3839746.5 287.268555 8585613.0 287.29483 143466.4375 287.333893 65835.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016352847 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-3-4-5-6-7-8-11-14(2)18-15(16(19)20)12-9-10-13-17/h14-15,18H,3-13,17H2,1-2H3,(H,19,20) INCHIAUX=JIONYOSVZLTMPH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352847 SCANS=9820 56.050549 12744.768555 57.06839 11745.112305 57.070831 82818.390625 57.29599 7651.820312 70.066132 8268.141602 71.086304 100052.546875 71.807098 13166.927734 71.816277 7979.344238 77.189812 5747.62793 81.534523 5649.158203 83.106796 6387.018066 84.044998 875344.25 84.081383 1453502.0 85.02903 25596.833984 85.09671 6801.109863 85.101784 125819.820312 86.09716 12588.587891 92.549911 19214.097656 95.049454 10212.299805 101.07132 217089.671875 101.107674 12857.250977 102.055359 76937.039062 102.091751 19260.75 112.075897 38194.484375 113.059624 9397.384766 129.093369 13712.886719 129.10231 151817.6875 129.111938 8199.648438 129.527542 8087.601074 130.02977 28036.707031 130.049911 5860684.5 130.070404 49992.332031 130.078674 32709.964844 130.086227 1655593.375 147.076294 694698.875 147.112686 145199.453125 148.06044 12052.553711 156.174591 7332.570801 158.190292 233626.640625 169.601654 7779.378418 171.077408 11064.700195 196.206146 13669.401367 198.010422 8384.925781 224.201096 123910.773438 224.236679 89256.726562 241.227081 693267.375 241.265091 23575.585938 242.247543 62744.617188 251.247208 24319.257812 269.258453 251287.765625 270.206024 253255.390625 270.241974 480471.3125 270.26709 6455.57373 287.232025 5424387.5 287.268097 3009570.0 287.297577 71352.8125 287.334564 30069.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016352848 PEPMASS=309.251 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-3-4-5-6-7-8-11-14(2)18-15(16(19)20)12-9-10-13-17/h14-15,18H,3-13,17H2,1-2H3,(H,19,20) INCHIAUX=JIONYOSVZLTMPH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352848 SCANS=9821 65.226959 2867.254395 70.640717 2925.240967 75.194969 2729.789795 77.311203 6357.230957 79.965134 2799.890869 84.081352 5104.28418 92.553177 5974.621582 94.164574 2887.308105 120.585632 3204.279785 120.775398 3082.295654 121.065117 3577.272949 128.106979 5633.837402 134.057266 4387.919922 138.052414 4832.249023 141.826736 3766.540039 152.068115 239231.796875 169.094482 21969.515625 182.750626 3675.239502 213.253403 3241.662354 219.6651 3625.568115 242.597061 3003.078125 243.279114 4135.84375 263.245392 23280.65625 273.229828 4408.589844 291.205139 5811.187988 291.239868 22185.148438 292.223602 27788.005859 295.005402 3681.727051 309.177063 20675.890625 309.191772 22166.689453 309.250824 3542938.75 309.309937 19016.878906 309.324921 25897.287109 309.3461 9823.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016352849 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-3-4-5-6-7-8-11-14(2)18-13-10-9-12-15(17)16(19)20/h14-15,18H,3-13,17H2,1-2H3,(H,19,20) INCHIAUX=DZMKDCKAICPJAO-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352849 SCANS=9822 51.924049 14361.008789 53.372719 13226.540039 56.050369 39320.285156 57.070782 164288.140625 59.64465 14412.212891 67.055054 15526.430664 68.034851 15571.900391 70.065903 240594.640625 71.086243 199405.28125 71.816254 23345.962891 84.044991 632651.8125 84.081383 3909404.75 84.13839 15814.207031 84.233192 19971.935547 85.028923 22170.980469 85.065407 20452.804688 85.101723 211641.578125 86.097076 41699.0 88.03981 37569.972656 92.552757 60859.148438 101.071381 109730.070312 101.107483 22207.087891 102.055344 86065.632812 102.091759 88141.882812 112.076302 84448.898438 116.071136 29319.326172 129.102219 388215.15625 130.049911 3890928.0 130.086258 5089822.0 132.351898 17390.453125 147.076279 483350.625 147.102692 12983.313477 147.112717 458980.09375 147.121872 13200.401367 148.05986 19768.380859 158.190094 424043.0625 158.202301 29614.111328 210.221771 31615.582031 218.055588 16493.523438 224.201553 84197.773438 224.237061 253214.359375 228.195236 106759.765625 237.232208 128821.359375 241.227173 401473.84375 241.263489 84883.8125 242.247665 162883.96875 251.248154 30605.164062 269.258636 643902.125 270.207275 155263.28125 270.24234 1574128.25 270.264893 21111.457031 287.232635 3839746.5 287.268555 8585613.0 287.29483 143466.4375 287.333893 65835.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016352850 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Decanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-3-4-5-6-7-8-11-14(2)18-13-10-9-12-15(17)16(19)20/h14-15,18H,3-13,17H2,1-2H3,(H,19,20) INCHIAUX=DZMKDCKAICPJAO-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352850 SCANS=9823 56.050549 12744.768555 57.06839 11745.112305 57.070831 82818.390625 57.29599 7651.820312 70.066132 8268.141602 71.086304 100052.546875 71.807098 13166.927734 71.816277 7979.344238 77.189812 5747.62793 81.534523 5649.158203 83.106796 6387.018066 84.044998 875344.25 84.081383 1453502.0 85.02903 25596.833984 85.09671 6801.109863 85.101784 125819.820312 86.09716 12588.587891 92.549911 19214.097656 95.049454 10212.299805 101.07132 217089.671875 101.107674 12857.250977 102.055359 76937.039062 102.091751 19260.75 112.075897 38194.484375 113.059624 9397.384766 129.093369 13712.886719 129.10231 151817.6875 129.111938 8199.648438 129.527542 8087.601074 130.02977 28036.707031 130.049911 5860684.5 130.070404 49992.332031 130.078674 32709.964844 130.086227 1655593.375 147.076294 694698.875 147.112686 145199.453125 148.06044 12052.553711 156.174591 7332.570801 158.190292 233626.640625 169.601654 7779.378418 171.077408 11064.700195 196.206146 13669.401367 198.010422 8384.925781 224.201096 123910.773438 224.236679 89256.726562 241.227081 693267.375 241.265091 23575.585938 242.247543 62744.617188 251.247208 24319.257812 269.258453 251287.765625 270.206024 253255.390625 270.241974 480471.3125 270.26709 6455.57373 287.232025 5424387.5 287.268097 3009570.0 287.297577 71352.8125 287.334564 30069.251953 END IONS BEGIN IONS TITLE=CCMSLIB00016352851 PEPMASS=309.251 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-3-4-5-6-7-8-11-14(2)18-13-10-9-12-15(17)16(19)20/h14-15,18H,3-13,17H2,1-2H3,(H,19,20) INCHIAUX=DZMKDCKAICPJAO-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352851 SCANS=9824 65.226959 2867.254395 70.640717 2925.240967 75.194969 2729.789795 77.311203 6357.230957 79.965134 2799.890869 84.081352 5104.28418 92.553177 5974.621582 94.164574 2887.308105 120.585632 3204.279785 120.775398 3082.295654 121.065117 3577.272949 128.106979 5633.837402 134.057266 4387.919922 138.052414 4832.249023 141.826736 3766.540039 152.068115 239231.796875 169.094482 21969.515625 182.750626 3675.239502 213.253403 3241.662354 219.6651 3625.568115 242.597061 3003.078125 243.279114 4135.84375 263.245392 23280.65625 273.229828 4408.589844 291.205139 5811.187988 291.239868 22185.148438 292.223602 27788.005859 295.005402 3681.727051 309.177063 20675.890625 309.191772 22166.689453 309.250824 3542938.75 309.309937 19016.878906 309.324921 25897.287109 309.3461 9823.780273 END IONS BEGIN IONS TITLE=CCMSLIB00016352852 PEPMASS=290.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H31NO2S/c1-4-5-6-7-8-9-10-13(2)16-14(15(17)18)11-12-19-3/h13-14,16H,4-12H2,1-3H3,(H,17,18)/t13?,14-/m0/s1 INCHIAUX=ZYEWKTRIZGFHPQ-KZUDCZAMSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352852 SCANS=9825 51.354259 6995.728027 56.05035 123015.335938 57.06813 11624.520508 57.070759 139523.78125 61.011398 51627.703125 71.082527 10487.116211 71.086273 127775.84375 73.011208 13531.881836 85.101784 183929.5625 85.186729 7406.818848 87.026718 33799.464844 90.032013 11071.379883 90.03772 361222.6875 92.548843 18672.404297 92.554848 16583.988281 100.021912 100020.554688 102.055313 107670.570312 104.053192 1307423.375 105.036827 11622.980469 112.540077 7044.859375 114.226532 7253.640137 118.032219 156213.828125 132.04776 167621.5 133.031738 2198663.25 150.058243 2177892.25 158.191162 7804.825195 168.808044 9029.525391 196.205658 21391.599609 230.193283 51246.347656 242.21077 23858.9375 244.209045 208331.96875 244.234344 10226.980469 290.12616 9267.983398 290.214294 3783325.5 290.268646 27761.914062 290.281616 46856.355469 END IONS BEGIN IONS TITLE=CCMSLIB00016352853 PEPMASS=290.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H31NO2S/c1-4-5-6-7-8-9-10-13(2)16-14(15(17)18)11-12-19-3/h13-14,16H,4-12H2,1-3H3,(H,17,18)/t13?,14-/m0/s1 INCHIAUX=ZYEWKTRIZGFHPQ-KZUDCZAMSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352853 SCANS=9826 50.526852 269645.28125 54.774269 279202.90625 56.05035 5031926.5 57.068138 691221.125 57.07077 9697842.0 57.07362 407361.4375 57.62904 276314.46875 69.442673 279115.625 71.086258 9782706.0 71.991272 300705.34375 72.552307 527987.75 73.011322 3041036.0 85.10173 12759266.0 88.039818 534313.625 90.026154 966610.5 90.037712 136926720.0 90.049408 1052551.0 92.552727 411327.125 100.021927 38639404.0 104.325577 346267.625 106.884903 315109.4375 107.521606 327467.8125 116.0709 2071121.375 118.032288 58204952.0 120.689796 331388.65625 132.026947 482167.84375 132.047729 63406172.0 133.031647 4630705.0 150.033432 541989.6875 150.058212 102782688.0 165.203705 334504.6875 186.4048 335049.3125 187.15152 1863637.875 230.193375 18753570.0 240.178299 1905445.875 258.188293 619662.1875 272.206696 337804.46875 290.12851 462440.15625 290.214264 214752544.0 290.282013 1558930.0 294.283386 349523.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016352854 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C15H31NO2S/c1-4-5-6-7-8-9-10-13(2)16-14(15(17)18)11-12-19-3/h13-14,16H,4-12H2,1-3H3,(H,17,18)/t13?,14-/m0/s1 INCHIAUX=ZYEWKTRIZGFHPQ-KZUDCZAMSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352854 SCANS=9827 51.451611 1663.322754 55.877331 2097.781982 57.816551 2027.873047 78.048271 5923.95166 80.426163 2028.210815 92.551567 3945.831299 92.801971 2190.925049 110.071297 3406.088135 123.159042 2114.526123 127.018883 17845.414062 150.119675 5821.13623 155.013901 15154.985352 167.161758 2719.390381 167.41449 2208.917236 168.400131 2756.875732 172.040131 7505.10791 203.105209 2768.578613 248.921844 2228.314453 252.233414 3309.07959 266.190155 3176.934082 284.201019 4730.162598 312.121338 8155.114746 312.19632 1108469.5 312.255096 8936.161133 312.360626 17391.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352855 PEPMASS=273.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Decanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-8-10-13(2)17-12-9-11-14(16)15(18)19/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=NEXRSYBTZWVPJN-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352855 SCANS=9828 57.070789 585200.8125 58.930038 66335.15625 59.51815 62925.597656 68.31237 82663.765625 70.065933 20433514.0 71.086281 680399.3125 72.081627 105740.25 72.870667 58160.832031 76.102669 68383.578125 79.343231 65818.585938 85.101768 1107808.0 85.106163 109158.757812 87.056023 143668.296875 87.092041 111919.609375 88.075768 128612.25 92.547737 146994.203125 92.554039 439161.25 97.076553 444818.375 102.055557 83159.367188 115.086884 10064864.0 116.049217 128327.648438 116.054161 192997.53125 116.070869 41658124.0 116.777344 70996.492188 133.060684 263526.59375 133.096817 120000.945312 137.364731 69304.984375 142.199158 67443.445312 158.190292 10372627.0 160.825699 69992.578125 204.608032 74282.742188 210.22142 1456259.0 214.180023 113288.140625 215.162155 73127.71875 228.232361 518495.03125 255.242828 13738644.0 256.171051 175004.921875 256.226868 25009706.0 273.253357 47163388.0 273.315155 319740.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352856 PEPMASS=295.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-8-10-13(2)17-12-9-11-14(16)15(18)19/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=NEXRSYBTZWVPJN-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352856 SCANS=9829 53.63625 9528.735352 54.15514 9560.931641 57.443802 12371.095703 57.839241 10348.143555 59.23193 10904.739258 73.80777 12368.546875 75.043663 10305.018555 81.274483 13924.888672 92.549789 38799.390625 92.555031 22884.503906 110.071274 24606.160156 111.383209 12491.410156 136.060806 19840.767578 138.030899 19657.03125 138.052475 3736135.5 155.07959 16222.34082 156.07605 20936.089844 210.221481 28396.095703 232.204086 66479.617188 236.161163 14640.654297 249.230621 33732.960938 250.229294 28938.953125 259.214752 18120.136719 277.224701 457560.0625 278.208801 1206517.125 295.235291 7861575.0 295.304535 45085.539062 296.233459 53531.148438 310.42804 12609.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016352857 PEPMASS=273.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Decanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-8-10-13(2)17-14(15(18)19)11-9-12-16/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=JEDLJZLMRXQCIP-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352857 SCANS=9830 57.070789 585200.8125 58.930038 66335.15625 59.51815 62925.597656 68.31237 82663.765625 70.065933 20433514.0 71.086281 680399.3125 72.081627 105740.25 72.870667 58160.832031 76.102669 68383.578125 79.343231 65818.585938 85.101768 1107808.0 85.106163 109158.757812 87.056023 143668.296875 87.092041 111919.609375 88.075768 128612.25 92.547737 146994.203125 92.554039 439161.25 97.076553 444818.375 102.055557 83159.367188 115.086884 10064864.0 116.049217 128327.648438 116.054161 192997.53125 116.070869 41658124.0 116.777344 70996.492188 133.060684 263526.59375 133.096817 120000.945312 137.364731 69304.984375 142.199158 67443.445312 158.190292 10372627.0 160.825699 69992.578125 204.608032 74282.742188 210.22142 1456259.0 214.180023 113288.140625 215.162155 73127.71875 228.232361 518495.03125 255.242828 13738644.0 256.171051 175004.921875 256.226868 25009706.0 273.253357 47163388.0 273.315155 319740.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352858 PEPMASS=295.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Decanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-8-10-13(2)17-14(15(18)19)11-9-12-16/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=JEDLJZLMRXQCIP-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352858 SCANS=9831 53.63625 9528.735352 54.15514 9560.931641 57.443802 12371.095703 57.839241 10348.143555 59.23193 10904.739258 73.80777 12368.546875 75.043663 10305.018555 81.274483 13924.888672 92.549789 38799.390625 92.555031 22884.503906 110.071274 24606.160156 111.383209 12491.410156 136.060806 19840.767578 138.030899 19657.03125 138.052475 3736135.5 155.07959 16222.34082 156.07605 20936.089844 210.221481 28396.095703 232.204086 66479.617188 236.161163 14640.654297 249.230621 33732.960938 250.229294 28938.953125 259.214752 18120.136719 277.224701 457560.0625 278.208801 1206517.125 295.235291 7861575.0 295.304535 45085.539062 296.233459 53531.148438 310.42804 12609.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016352859 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-3-4-5-6-7-9-12-16(2)20-18(19(21)22)15-17-13-10-8-11-14-17/h8,10-11,13-14,16,18,20H,3-7,9,12,15H2,1-2H3,(H,21,22) INCHIAUX=YDQYBBFIPJFTIT-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352859 SCANS=9832 51.313141 76971.148438 57.068169 152951.0625 57.070801 2089814.0 60.477161 80420.5625 68.017242 90289.875 71.086281 2151477.0 74.024467 105794.0625 74.811058 84571.179688 77.039597 189701.34375 85.101807 2645422.25 91.023209 95098.890625 91.054787 152800.015625 92.5513 340669.3125 99.117508 134530.125 102.055397 162389.0625 103.054451 927954.3125 107.049553 634523.5625 107.129517 87173.46875 120.062897 438214.84375 120.080978 77012088.0 120.094971 336207.0625 120.099037 535170.0625 131.049149 3744867.75 146.893021 105872.179688 148.075821 156535.5625 149.059692 4140549.0 149.096237 281079.25 154.65657 110788.78125 166.086166 44278508.0 166.115219 318738.1875 214.179855 316605.90625 260.237091 4638860.5 306.24231 53094016.0 306.314148 290015.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016352860 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H31NO2/c1-3-4-5-6-7-9-12-16(2)20-18(19(21)22)15-17-13-10-8-11-14-17/h8,10-11,13-14,16,18,20H,3-7,9,12,15H2,1-2H3,(H,21,22) INCHIAUX=YDQYBBFIPJFTIT-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352860 SCANS=9833 53.819599 43951.855469 57.070831 1110952.5 57.073631 68584.234375 57.287949 46693.824219 71.086304 925194.75 76.559464 59561.253906 85.101807 1342759.0 91.055031 80105.148438 92.553726 95107.460938 103.054657 465467.71875 107.049263 311788.25 120.063141 233019.78125 120.080994 38444944.0 120.09922 264588.25 131.039185 63853.742188 131.049149 1972688.875 148.075485 57973.25 149.04744 68074.773438 149.050018 41062.578125 149.059708 1961930.75 149.071609 58097.039062 166.086197 22027728.0 166.115448 141553.90625 194.802597 53987.097656 215.93605 49296.324219 260.208588 75040.28125 260.237152 2503766.75 290.491058 57441.515625 292.226105 56086.6875 306.242371 26760158.0 306.314789 167219.0625 311.737854 50803.234375 328.782074 54869.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352861 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C15H29NO2/c1-3-4-5-6-7-8-10-13(2)16-12-9-11-14(16)15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18) INCHIAUX=SMVCUPYKXYFHBD-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352861 SCANS=9834 57.068161 309519.78125 57.070789 3906819.75 60.126591 137163.375 61.714458 173163.828125 64.055573 960987.0625 70.065903 48026804.0 71.086281 4355118.0 85.096687 273232.5 85.101799 6098944.5 85.537949 193380.796875 92.551132 662327.25 98.096863 235015.03125 100.293388 205748.9375 114.055702 836856.9375 116.053596 777638.375 116.070847 105325032.0 143.790146 236201.375 159.442032 187680.953125 164.530701 206297.484375 210.20108 428252.5625 210.206161 324165.0625 210.221466 16643212.0 214.665512 183054.46875 256.108948 297559.96875 256.154846 1013331.0 256.170837 3122673.0 256.182343 2318630.75 256.226837 387735360.0 256.271698 2046151.875 256.282776 2528983.25 256.298859 869552.8125 256.314545 516615.6875 256.330261 326099.375 256.360748 250349.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352862 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C15H29NO2/c1-3-4-5-6-7-8-10-13(2)16-12-9-11-14(16)15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18) INCHIAUX=SMVCUPYKXYFHBD-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352862 SCANS=9835 55.055389 36458.742188 55.555321 40099.414062 55.577122 25257.861328 57.068359 111573.953125 57.07077 3093068.0 57.074982 47038.515625 64.055603 375571.46875 64.059128 82210.726562 68.050461 76949.007812 70.047073 28656.962891 70.04837 27259.169922 70.051048 69412.5625 70.05793 307649.9375 70.059517 273944.75 70.065903 44691784.0 70.068787 1055134.375 70.07206 249663.59375 70.073891 335556.5 70.076141 125110.507812 70.082642 82506.273438 71.086243 3812802.25 72.278137 33043.378906 83.086403 32364.408203 84.173019 40832.015625 85.101768 5489622.0 92.550499 42225.960938 98.097183 128980.8125 99.11731 55029.4375 114.055183 554572.0625 116.030602 53239.253906 116.039223 108309.945312 116.044518 102963.140625 116.053787 577094.6875 116.057373 531673.75 116.070847 94294656.0 116.084137 436583.03125 116.088051 643083.6875 116.092827 231037.125 116.097893 100421.265625 116.103256 40723.269531 116.107094 134258.78125 124.862717 33100.445312 142.087204 75300.023438 157.613007 37858.199219 210.221466 11517655.0 210.262634 92707.640625 254.253525 84068.921875 256.122955 178663.65625 256.13913 270242.78125 256.153961 482599.125 256.170715 1452928.5 256.182007 985637.8125 256.226837 212336832.0 256.271423 1423992.0 256.282593 1670166.875 256.298523 558051.1875 256.315247 236464.640625 256.331604 134966.28125 256.345673 232796.078125 258.222717 82967.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016352863 PEPMASS=278.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C15H29NO2/c1-3-4-5-6-7-8-10-13(2)16-12-9-11-14(16)15(17)18/h13-14H,3-12H2,1-2H3,(H,17,18) INCHIAUX=SMVCUPYKXYFHBD-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352863 SCANS=9836 64.576469 1784.306763 86.737793 1850.937744 92.54808 5214.624023 92.554489 9442.652344 120.0812 10862.045898 166.086639 6129.286621 175.97934 2159.968262 210.221771 5978.726074 219.319611 2311.128662 232.204605 11666.858398 236.165344 3722.138184 278.208954 282315.8125 278.253082 3679.713379 END IONS BEGIN IONS TITLE=CCMSLIB00016352864 PEPMASS=246.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(CO)C(=O)O INCHI=InChI=1S/C13H27NO3/c1-3-4-5-6-7-8-9-11(2)14-12(10-15)13(16)17/h11-12,14-15H,3-10H2,1-2H3,(H,16,17) INCHIAUX=HPPIIDJWCZJUEV-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352864 SCANS=9837 50.160309 23807.814453 57.06813 50788.164062 57.070759 706665.6875 60.04525 2952925.5 60.047661 34280.300781 71.086281 648511.0625 85.096657 53584.726562 85.101753 869184.375 88.039879 1210318.5 88.045326 74677.726562 92.550453 77509.210938 94.713997 31406.986328 99.117073 56530.828125 106.050201 9812339.0 116.325333 32077.708984 135.381836 31470.560547 200.200363 223567.234375 228.195862 103446.789062 246.20607 9746462.0 246.233475 53794.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016352865 PEPMASS=260.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C14H29NO3/c1-4-5-6-7-8-9-10-11(2)15-13(12(3)16)14(17)18/h11-13,15-16H,4-10H2,1-3H3,(H,17,18) INCHIAUX=WDNZXZJSZCXTRA-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352865 SCANS=9838 51.425301 1830.755737 53.119308 1892.278687 56.050362 37448.605469 57.05368 3195.908203 57.06813 4423.519043 57.070782 53369.542969 57.073582 2631.004395 58.07415 3640.576416 65.985237 2363.304688 71.082588 2907.593506 71.086311 52154.144531 72.081543 11052.557617 72.089607 3650.062744 72.393318 2219.573975 73.084908 4284.759766 74.056641 5314.594238 74.060768 97177.648438 75.007156 4370.872559 83.085938 2762.676758 85.096626 5226.003906 85.101761 68583.695312 86.105164 6480.882812 88.336823 1948.683472 89.042641 2080.640869 89.585533 2117.489014 90.032043 2639.034668 90.037743 114982.203125 91.036369 6715.502441 91.041267 47519.992188 92.033539 591466.8125 92.55233 4804.76416 99.117661 3333.645508 101.864853 2364.69043 102.037567 30236.556641 102.048409 2679.678467 102.055351 112228.773438 103.001732 4991.208984 112.495049 2417.613281 116.988113 2275.019531 118.032356 62127.019531 118.086617 4197.223145 119.036293 48250.425781 119.090019 4756.954102 120.021606 8714.863281 120.028122 488746.0 120.035957 25409.308594 120.0588 4350.345215 120.065697 252541.71875 120.08094 19179.998047 120.089973 4843.993164 146.319687 2446.543945 189.147461 9951.863281 214.216507 7438.491211 230.193359 5359.386719 231.197342 6020.026367 232.187988 105596.875 242.191681 44788.4375 242.216827 11791.125977 260.185638 359980.71875 260.222015 312149.875 260.244232 28680.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016352866 PEPMASS=260.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C14H29NO3/c1-4-5-6-7-8-9-10-11(2)15-13(12(3)16)14(17)18/h11-13,15-16H,4-10H2,1-3H3,(H,17,18) INCHIAUX=WDNZXZJSZCXTRA-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352866 SCANS=9839 56.047588 104523.820312 56.05035 2139919.75 57.03437 105422.9375 57.070759 2199805.5 57.073631 80458.507812 65.054398 136114.484375 71.086281 2368151.25 71.090233 121114.054688 74.06076 17423352.0 84.04493 364529.90625 85.101784 3231799.0 92.033653 83427.671875 92.55143 286229.15625 99.117302 129588.296875 102.041496 106462.0625 102.055344 19633998.0 113.606133 64782.359375 120.047707 294951.1875 120.051849 227790.84375 120.065681 44464340.0 120.083313 257388.6875 163.91449 63195.300781 194.985794 65575.570312 196.205734 112684.773438 203.414062 62677.78125 214.216553 1433391.5 215.948257 63101.980469 216.195312 239055.203125 242.211304 2555122.25 260.147858 127326.3125 260.164429 402758.84375 260.176117 268593.6875 260.221741 59073860.0 260.267365 398566.53125 260.278503 433480.03125 260.311401 100636.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016352867 PEPMASS=282.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C14H29NO3/c1-4-5-6-7-8-9-10-11(2)15-13(12(3)16)14(17)18/h11-13,15-16H,4-10H2,1-3H3,(H,17,18) INCHIAUX=WDNZXZJSZCXTRA-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352867 SCANS=9840 55.092449 2106.987305 68.89595 2082.229736 92.553551 13540.791016 97.013931 6938.153809 97.039871 2295.070312 98.02169 3080.135986 119.452957 2282.895752 136.086365 6502.736816 140.49556 2402.479492 145.241455 2155.060303 152.737778 2001.213623 192.172729 7867.793945 208.204147 2675.419434 210.182419 9587.947266 220.144745 4790.045898 220.166962 240180.5625 220.18924 5502.36377 236.213364 3211.146973 238.17749 188642.859375 238.212296 23058.144531 243.278931 2152.412842 249.219452 8204.958984 261.192932 2707.112305 264.192719 67486.5625 279.204224 2680.949463 282.203278 426765.53125 282.271515 3309.138672 282.31015 5320.970703 289.345947 2385.934326 END IONS BEGIN IONS TITLE=CCMSLIB00016352868 PEPMASS=345.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H32N2O2/c1-3-4-5-6-7-8-11-16(2)23-20(21(24)25)14-17-15-22-19-13-10-9-12-18(17)19/h9-10,12-13,15-16,20,22-23H,3-8,11,14H2,1-2H3,(H,24,25) INCHIAUX=DMFDUIYBVXWOGY-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352868 SCANS=9841 51.793789 45005.875 56.050282 92016.734375 56.458858 40874.421875 56.982361 43684.765625 57.070782 395126.9375 62.288891 43881.546875 71.086258 556704.9375 71.442421 48418.101562 74.024384 2398337.75 85.101753 958250.75 86.86927 57816.148438 90.046967 59260.285156 91.054779 52759.132812 92.5532 69312.929688 98.260963 55545.539062 99.117638 73894.117188 102.055344 4080525.25 102.062431 64543.257812 109.112213 53434.210938 115.054703 75061.429688 116.070107 61709.828125 117.05764 83178.390625 118.065247 651679.5625 130.049728 67495.234375 130.065842 135783.5625 130.086243 54320.375 132.060272 140062.421875 132.08078 19717350.0 142.065384 184642.765625 143.073303 122901.5 144.080719 1799221.25 146.050812 149078.515625 146.059937 10398667.0 158.190277 1221986.0 159.091568 850273.375 160.075272 119725.242188 170.05986 667404.75 177.20491 60466.824219 188.035507 227148.15625 188.042877 198038.84375 188.07045 32476728.0 188.105469 208702.546875 205.096603 753432.75 214.16391 220283.96875 214.179871 14476952.0 287.232697 124627.914062 299.247955 758026.875 315.535461 63996.832031 328.227112 712702.1875 345.253174 15977550.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352869 PEPMASS=345.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H32N2O2/c1-3-4-5-6-7-8-11-16(2)23-20(21(24)25)14-17-15-22-19-13-10-9-12-18(17)19/h9-10,12-13,15-16,20,22-23H,3-8,11,14H2,1-2H3,(H,24,25) INCHIAUX=DMFDUIYBVXWOGY-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352869 SCANS=9842 51.0242 18743.677734 53.064281 16652.90625 53.544399 37037.457031 56.05035 123066.25 56.052502 17893.089844 57.058281 17358.109375 57.068031 46345.65625 57.07074 535972.625 57.073559 33380.777344 63.024529 18449.244141 69.070808 15474.28418 71.083 16514.328125 71.086243 825325.0625 71.090172 45072.902344 72.973824 14377.632812 74.024361 3636089.25 74.06073 26263.613281 74.882698 17211.939453 75.377083 16528.533203 75.431107 20336.181641 76.039963 33421.273438 77.039398 19969.666016 83.086319 21516.839844 85.101753 1093947.125 86.311958 42769.65625 89.649071 22233.865234 89.793213 19491.587891 91.054916 54144.363281 92.549507 140357.75 92.555901 36824.207031 99.117203 70741.46875 100.236633 19422.746094 102.055344 6328017.0 102.069229 35532.136719 105.070251 23003.039062 115.054413 126324.828125 116.070847 186467.0625 117.057037 173680.03125 117.070267 43863.621094 118.056686 36178.136719 118.065247 1010786.8125 130.064926 154437.40625 130.085907 54375.546875 132.042969 26160.183594 132.048737 31766.611328 132.053833 70027.257812 132.060333 213181.796875 132.064346 217051.078125 132.08078 29499214.0 132.097107 91127.289062 132.101746 204308.8125 132.118896 30052.822266 141.164215 27917.332031 142.064957 195160.3125 143.07251 171453.671875 144.044647 128208.601562 144.072113 51478.9375 144.080688 2582459.0 144.09967 41216.996094 146.036118 99464.789062 146.059921 14973524.0 146.08461 98330.289062 148.988968 23637.199219 156.174011 25257.443359 158.180527 38605.082031 158.190201 1992025.375 159.071884 27818.986328 159.091553 942499.125 160.075272 226332.390625 170.047928 14900.039062 170.059875 988190.8125 170.074539 38980.929688 170.18927 41297.769531 186.822983 26649.859375 187.996933 35624.769531 188.004166 18496.382812 188.015411 58976.839844 188.025146 111694.601562 188.035583 296072.78125 188.042801 252423.90625 188.070435 43929660.0 188.098679 196838.09375 188.105988 287448.03125 188.115799 103241.523438 188.135086 36179.34375 205.082108 22019.890625 205.096924 1222961.75 214.1241 51730.789062 214.137634 99595.835938 214.14653 119207.375 214.179871 19874434.0 216.10289 36113.179688 216.195267 36159.300781 217.111847 22179.740234 268.206055 51514.019531 270.220978 27563.310547 272.236969 54910.175781 286.215851 77776.015625 299.247711 776859.9375 301.262268 23854.226562 308.986084 23191.382812 328.226501 774331.875 328.266113 33297.128906 345.253204 20485402.0 345.342255 149377.0 345.363251 43938.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016352870 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-15(2)20-18(19(22)23)14-16-10-12-17(21)13-11-16/h10-13,15,18,20-21H,3-9,14H2,1-2H3,(H,22,23) INCHIAUX=TXYNZIPNQLAOQH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352870 SCANS=9843 55.93317 26957.177734 57.070801 467360.96875 58.07481 28841.074219 71.086273 371491.40625 72.218964 23409.554688 73.74324 29298.201172 80.557877 30340.654297 85.09671 29906.898438 85.101761 492995.65625 91.054764 87800.820312 92.550346 24195.871094 95.049583 59283.675781 101.033112 21499.242188 101.247902 24201.175781 101.296829 27823.292969 103.054039 41251.75 119.049301 900694.8125 121.064728 51880.183594 123.035103 61875.277344 123.044167 2080557.625 123.053436 52686.378906 125.680656 22998.958984 136.075623 7887436.5 136.096329 38625.347656 147.043976 1768661.25 158.190506 283457.96875 164.107544 25944.466797 165.024994 87762.15625 165.05452 12165452.0 165.082962 69697.09375 166.933228 25935.554688 179.874023 24196.017578 182.047699 46340.816406 182.081055 6121841.0 249.264709 28943.771484 276.200806 37209.289062 276.231964 1048104.0 276.262634 44884.132812 305.208649 26554.296875 322.237213 10461008.0 322.314972 78572.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016352871 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Decanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-15(2)20-18(19(22)23)14-16-10-12-17(21)13-11-16/h10-13,15,18,20-21H,3-9,14H2,1-2H3,(H,22,23) INCHIAUX=TXYNZIPNQLAOQH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352871 SCANS=9844 57.06823 123765.8125 57.070789 1977737.625 60.044399 111415.945312 65.039597 123493.5 70.716797 134698.609375 71.086288 2071076.625 71.575523 105862.5625 77.039612 162260.984375 80.558006 160816.359375 85.101761 2742048.25 91.054443 584226.875 92.550667 872316.125 95.049797 364519.78125 96.831306 116523.578125 99.117073 141387.359375 119.049408 4816123.5 121.064987 359779.65625 123.03479 222088.109375 123.044167 10229726.0 123.053291 306997.25 128.250565 126789.6875 136.075623 43695212.0 136.096954 343336.21875 137.059677 173963.890625 141.633377 118359.890625 147.026825 193289.484375 147.043961 9316501.0 158.190033 1537347.5 158.200348 143515.546875 165.02536 412533.96875 165.054504 67293440.0 182.081055 39381224.0 186.506119 125187.570312 238.51329 130883.226562 243.182495 125241.960938 258.851013 144687.734375 276.200562 147530.1875 276.231934 6295118.0 284.095917 117618.625 305.211609 199120.09375 322.157928 636724.0625 322.176971 352797.96875 322.237213 82025624.0 322.315369 596367.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352872 PEPMASS=344.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Decanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H31NO3/c1-3-4-5-6-7-8-9-15(2)20-18(19(22)23)14-16-10-12-17(21)13-11-16/h10-13,15,18,20-21H,3-9,14H2,1-2H3,(H,22,23) INCHIAUX=TXYNZIPNQLAOQH-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352872 SCANS=9845 53.08223 8516.720703 54.30455 7577.807617 69.651047 8489.506836 79.9021 8678.829102 86.053703 16392.552734 91.11364 9729.12793 92.552628 31886.273438 96.005737 10576.638672 150.549026 9616.264648 159.042175 23513.791016 187.036774 20234.431641 198.529831 9688.200195 204.063232 29114.46875 237.169754 18940.003906 276.231659 13655.241211 298.214508 18938.744141 326.207733 22184.107422 344.219177 3743625.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352873 PEPMASS=258.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C15H31NO2/c1-5-6-7-8-9-10-11-13(4)16-14(12(2)3)15(17)18/h12-14,16H,5-11H2,1-4H3,(H,17,18) INCHIAUX=AOFKWXRHQRAWBD-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352873 SCANS=9846 55.055069 674208.625 56.050369 8144162.5 57.07077 11005483.0 57.07362 549897.375 59.81255 246798.21875 64.450523 245128.90625 64.545891 334548.1875 70.066093 361407.0 71.086288 11982698.0 71.090263 442635.3125 72.077293 399114.125 72.081528 15624882.0 72.085617 434098.9375 73.011452 1587341.875 83.086098 521030.15625 85.101799 15962510.0 85.289574 251755.8125 90.026176 1598853.0 90.028481 1189690.625 90.037758 202393360.0 90.047073 1076728.625 90.049423 1416733.625 90.05262 541947.125 92.553917 996207.9375 97.101501 301662.46875 99.117447 598290.25 100.02211 1297883.875 101.005737 1675224.375 109.519203 270146.59375 111.678787 249851.421875 116.070999 392326.375 117.07399 491197.375 118.009979 433652.0 118.015167 1143625.375 118.032333 162790432.0 118.054413 426979.34375 118.068703 438887.96875 118.077583 588858.4375 118.079521 328986.5 118.086433 17791312.0 118.094978 672888.875 131.064178 242913.34375 173.272568 286932.25 187.151352 3833448.75 212.236893 3831555.0 213.166138 395855.25 217.198364 335679.78125 230.193527 40288492.0 241.141342 253382.25 247.31987 296381.875 258.13327 589098.625 258.188354 113219120.0 258.242798 33620252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352874 PEPMASS=258.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Decanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C15H31NO2/c1-5-6-7-8-9-10-11-13(4)16-14(12(2)3)15(17)18/h12-14,16H,5-11H2,1-4H3,(H,17,18) INCHIAUX=AOFKWXRHQRAWBD-UHFFFAOYSA-N PUBMED=2-Decanone_Amine_batch1_P1_E3.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352874 SCANS=9847 56.050331 139734.4375 57.070759 202143.296875 57.072811 2992.902344 70.065727 5917.284668 70.505836 5208.641602 71.086273 182983.421875 71.090263 8135.09375 71.146873 5107.169434 72.08152 159383.46875 73.011383 25078.869141 82.852654 5705.202637 83.08625 15319.014648 85.101784 273817.78125 90.026161 25058.791016 90.037743 3281318.5 90.046631 13859.762695 90.049377 23073.78125 92.551117 26290.318359 97.101433 6523.433594 99.116997 11260.18457 100.022034 24302.601562 101.005989 26277.888672 101.555458 6447.788086 103.228203 6401.724121 110.7855 5618.130371 112.503723 5226.270508 118.01506 13381.769531 118.032318 2312586.5 118.06881 6393.854004 118.086349 139409.359375 126.375282 6495.179688 137.659653 7447.289551 187.151291 66555.273438 212.236694 44109.773438 230.193451 608123.0 245.350128 8226.985352 258.188263 1258889.25 258.241791 181257.375 258.27356 7317.399414 258.280121 7426.543457 END IONS BEGIN IONS TITLE=CCMSLIB00016352875 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C12H15NO4/c1-7(6-8(2)14)13-11-9(12(16)17)4-3-5-10(11)15/h3-5,7,13,15H,6H2,1-2H3,(H,16,17) INCHIAUX=BIHPRWKXAQIVES-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352875 SCANS=9848 52.04285 10214.526367 54.60598 8807.015625 65.039673 13392.583008 70.182983 12302.730469 91.95369 10824.095703 92.552322 24029.908203 113.167419 11605.375977 134.059998 28688.994141 136.03949 77975.726562 138.505981 10934.727539 140.118179 13302.567383 162.054749 3570852.0 180.065292 4645393.5 180.66983 14147.775391 202.085938 19004.314453 220.133179 24746.5 225.292816 13156.416016 238.107101 128658.453125 238.143677 16292.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016352876 PEPMASS=159.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NNC(C)=O INCHI=InChI=1S/C7H14N2O2/c1-5(4-6(2)10)8-9-7(3)11/h5,8H,4H2,1-3H3,(H,9,11) INCHIAUX=YCBXVXWMYYJVSX-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352876 SCANS=9849 50.801498 4708.321777 50.92664 5022.844238 52.62521 4446.328613 59.013771 7201.13916 59.049938 31462.839844 59.061211 41539.546875 60.045151 7845.770996 69.034187 15266.649414 70.446518 6414.150391 71.061127 84848.28125 73.06546 25133.144531 75.056084 15421.336914 83.060783 8758.714844 83.230927 6141.642578 86.052963 8284.496094 86.060654 515222.5 89.843384 5620.532715 90.977562 7364.922852 92.553787 11370.318359 93.07029 6025.830566 93.925659 6767.872559 100.112747 10225.043945 101.060127 896649.1875 101.07122 70704.867188 102.705399 6156.922363 104.070953 176655.6875 114.091568 12907.28125 115.075783 15975.470703 118.086456 383847.53125 127.076767 9021.327148 127.086639 370415.875 127.096291 9331.595703 142.086227 364621.28125 142.097443 14158.623047 159.112717 2079373.75 159.141388 9762.102539 159.147537 52687.402344 159.165421 14861.407227 END IONS BEGIN IONS TITLE=CCMSLIB00016352877 PEPMASS=159.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NNC(C)=O INCHI=InChI=1S/C7H14N2O2/c1-5(4-6(2)10)8-9-7(3)11/h5,8H,4H2,1-3H3,(H,9,11) INCHIAUX=YCBXVXWMYYJVSX-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352877 SCANS=9850 52.442631 4481.368652 55.416962 3978.148682 57.034328 5793.300293 58.06572 6157.181152 58.811199 3501.240479 59.013821 4284.674805 59.049721 15824.952148 59.061161 24647.162109 60.04501 8488.072266 69.033951 7563.792969 71.058121 4544.950684 71.061119 50002.550781 72.045174 30996.404297 72.081306 10960.926758 73.065369 10713.515625 85.531433 4104.12207 86.060623 361379.75 86.068283 6583.241211 86.096939 10150.125977 88.112518 17951.074219 89.107773 5604.028809 92.55098 17906.462891 100.075974 32790.96875 100.112556 31915.119141 101.060097 566029.375 101.065514 6807.964355 101.070793 11786.514648 104.070908 110730.125 104.077858 6684.911133 114.066116 8156.754395 114.09166 56236.929688 114.127922 16657.240234 115.074951 5249.72998 118.086411 239650.796875 118.095039 7660.582031 118.122711 6101.25 124.108261 4864.430664 127.086639 212754.21875 127.140053 35207.796875 128.106812 11463.140625 129.962082 4835.121094 140.871368 5582.541016 142.086212 238350.71875 142.097427 10509.265625 142.17012 4304.032715 145.019226 4534.566895 159.112686 1395314.375 159.147797 183178.90625 171.896255 5106.724121 END IONS BEGIN IONS TITLE=CCMSLIB00016352878 PEPMASS=159.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NNC(C)=O INCHI=InChI=1S/C7H14N2O2/c1-5(4-6(2)10)8-9-7(3)11/h5,8H,4H2,1-3H3,(H,9,11) INCHIAUX=YCBXVXWMYYJVSX-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352878 SCANS=9851 50.9715 1266.656006 55.509899 1451.400513 58.06583 5337.554688 58.216419 1535.575439 72.045174 2066.407227 72.081497 3861.952393 75.055946 2304.890625 76.853188 1482.610352 78.715767 1623.390259 84.97998 1694.225464 85.065536 2079.507812 86.097 49426.832031 88.07618 2600.756592 89.07151 1688.584229 90.885872 1508.830688 92.549217 2604.330566 93.209846 1599.882202 95.148247 1735.950317 97.213531 1705.608032 99.092171 1768.268799 100.076073 2766.969727 100.11248 80051.640625 100.117783 1923.760864 101.071342 10937.599609 102.092003 2800.394043 103.094887 2635.093506 104.316269 1486.486206 105.167847 1753.689453 107.818832 1884.939819 113.115143 1631.768555 114.091667 21969.582031 114.127953 5840.742188 116.057549 1782.493652 123.091942 3778.360352 124.076263 2521.259521 131.118027 15348.755859 141.10202 29563.03125 149.871155 1813.789551 159.112701 806507.5625 159.134567 3674.807861 159.148727 32582.685547 159.157974 22625.097656 159.18486 9906.825195 END IONS BEGIN IONS TITLE=CCMSLIB00016352879 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-8(7-9(2)13)12-10-3-5-11(14)6-4-10/h3-6,8,12,14H,7H2,1-2H3 INCHIAUX=ZXHMRFGBKZEQHM-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352879 SCANS=9852 58.34177 33537.9375 58.664299 33952.894531 63.233318 38176.871094 65.03952 42821.65625 69.070663 438426.71875 71.024513 34110.738281 72.604187 41920.660156 75.914223 46258.015625 80.050171 605153.6875 85.46106 40593.160156 86.097038 345242.375 91.054863 67890.492188 92.050041 488265.15625 92.551003 128613.59375 105.070068 66433.867188 108.044724 5109284.5 108.080811 116077.53125 109.028389 63415.023438 109.052483 54620.21875 110.060448 332538.8125 111.044601 49752.425781 120.044434 546551.5 122.096527 58240.464844 124.076042 213665.796875 131.085602 122209.539062 133.064743 60839.40625 134.060043 3006410.75 135.06813 270771.15625 135.314636 42986.707031 136.075653 27264536.0 136.097305 228284.296875 147.067566 69330.773438 148.075241 45684.78125 148.111633 328531.53125 150.091324 8760798.0 152.070587 446820.0 159.08017 77676.867188 176.106781 1087112.75 190.823654 39473.511719 194.099075 86885.40625 194.117523 4600205.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352880 PEPMASS=194.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C11H15NO2/c1-8(7-9(2)13)12-10-3-5-11(14)6-4-10/h3-6,8,12,14H,7H2,1-2H3 INCHIAUX=ZXHMRFGBKZEQHM-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352880 SCANS=9853 51.174381 60653.207031 53.463341 73414.703125 69.07058 609382.0 80.050072 1032886.375 86.01371 83570.476562 86.097076 470798.25 89.954872 69764.0625 92.049927 771886.6875 92.550629 202461.640625 93.903503 79156.804688 105.069923 115650.015625 105.697151 80557.59375 108.044647 7720235.5 110.060173 441377.25 111.044373 133151.953125 120.044434 675593.0625 122.096458 100316.171875 131.08493 134708.4375 134.059967 4176260.25 134.070404 167649.984375 135.067841 393265.78125 136.075577 15906146.0 147.067719 147969.390625 148.111801 443330.8125 150.091217 13194633.0 152.07048 517894.375 159.08046 127700.492188 164.848511 89273.148438 176.10701 1449590.75 180.680496 89816.0 194.117401 7157567.5 197.541656 77292.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016352881 PEPMASS=450.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C21H27N3O6S/c1-10(9-11(2)25)22-14(12-5-7-13(26)8-6-12)17(27)23-15-18(28)24-16(20(29)30)21(3,4)31-19(15)24/h5-8,10,14-16,19,22,26H,9H2,1-4H3,(H,23,27)(H,29,30)/t10?,14?,15-,16+,19-/m1/s1 INCHIAUX=GCWVCPZSFLLKTD-RKHHRMINSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352881 SCANS=9854 55.32053 1965.182251 59.38633 2115.594971 62.58823 2497.103027 63.0854 2131.362793 66.898407 2719.931885 67.869408 2398.578125 70.065781 5640.29541 92.549553 5937.052246 92.555 5169.269043 102.084732 3136.29541 102.091751 131772.265625 102.098579 6206.879883 114.001091 134465.1875 116.930832 2611.124268 122.060158 6848.431152 122.070488 2602.357666 134.059952 12838.523438 148.076721 3967.550293 160.042694 19576.474609 162.054398 4668.366211 165.065613 10268.149414 178.031433 4073.17749 180.047501 14927.21582 183.024643 3029.514404 190.049606 8487.640625 192.138504 6869.473633 193.060242 5789.800293 206.117676 6935.868652 208.042587 59522.242188 208.061935 3706.112061 211.070496 13422.944336 213.913132 2444.451904 215.047104 3047.250732 231.169754 2879.263428 234.022141 7239.594238 260.824982 3233.429443 262.143799 5429.148926 263.822845 2809.33667 303.077911 4429.688477 305.094788 5303.047852 321.090454 8389.060547 347.106079 4052.10498 349.085114 55363.699219 392.075958 5819.476074 392.127075 139435.46875 392.167542 1987.091553 411.21286 7566.128418 450.168854 20532.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016352882 PEPMASS=434.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C21H27N3O5S/c1-11(10-12(2)25)22-14(13-8-6-5-7-9-13)17(26)23-15-18(27)24-16(20(28)29)21(3,4)30-19(15)24/h5-9,11,14-16,19,22H,10H2,1-4H3,(H,23,26)(H,28,29)/t11?,14-,15-,16+,19-/m1/s1 INCHIAUX=AKRBLEDTSDCGNL-WPIFVCTISA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352882 SCANS=9855 57.956429 3696.912598 58.462799 3335.815918 68.014557 3596.658691 70.066109 18559.980469 78.214737 3275.489502 91.054527 4867.495605 92.551277 18248.955078 95.686203 4235.131836 96.0448 5651.904297 102.091164 4062.837891 105.070351 20511.710938 106.065407 129076.164062 112.233627 4633.25293 114.001068 57499.617188 114.037323 17574.601562 118.065277 33508.558594 120.201721 4163.556152 122.071907 3873.650146 124.086937 9509.851562 128.052811 4893.861816 132.08075 370322.53125 137.070679 4370.634766 141.048019 5530.555176 146.060303 21792.353516 147.026047 8616.756836 150.87233 4431.032227 159.132919 4478.728027 160.028915 8797.56543 160.04248 323363.03125 160.056137 8530.125 160.073578 4022.802246 161.107147 25013.615234 162.036407 5109.203613 164.052536 58962.628906 165.065384 25713.005859 171.09288 4470.283691 174.042343 5414.447266 174.054779 252093.015625 177.10202 7362.793945 183.076202 4632.622559 183.850281 4486.952148 187.053345 14563.412109 189.101944 64609.992188 190.122528 57223.269531 192.047562 212130.640625 193.060898 19337.533203 198.05864 9748.871094 206.050903 6734.676758 211.07048 33354.9375 215.084366 12024.545898 217.097046 93164.414062 218.026978 13784.106445 222.200333 5056.360352 236.037308 6065.238281 243.079391 67793.039062 257.313171 4648.126465 259.090302 23675.916016 261.106537 4998.299316 269.143066 19758.675781 277.098694 8444.978516 289.100098 5422.34668 305.095062 38930.925781 333.089417 6440.580078 350.116058 18551.728516 376.132019 1209028.125 434.174866 17858.728516 END IONS BEGIN IONS TITLE=CCMSLIB00016352883 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(C)CC(C)=O)cc1 INCHI=InChI=1S/C12H17NO2/c1-9(8-10(2)14)13-11-4-6-12(15-3)7-5-11/h4-7,9,13H,8H2,1-3H3 INCHIAUX=BUMPOVRCUBZTHZ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch4_P7_D12.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352883 SCANS=9856 57.673809 2841.88501 63.51458 3293.78418 69.070572 4954.934082 70.683838 3865.525146 73.477226 3629.120361 82.808151 3813.412109 92.552063 12603.469727 105.070259 82892.539062 109.052628 11224.448242 110.060242 46205.253906 118.065376 6852.689941 119.073486 7073.940918 120.04483 17139.539062 120.08091 3856.966309 121.064697 5097.399902 122.06015 107570.164062 122.069138 6237.346191 122.096329 17777.626953 123.067978 46450.171875 124.075859 77835.070312 131.154785 5177.774414 134.059967 5403.70752 135.067551 12951.503906 136.075562 166899.0 137.083008 7658.512207 138.054886 110676.648438 138.063095 3299.009766 138.0914 18236.369141 148.076096 12588.84668 148.112015 48992.21875 149.071106 7664.46582 150.044281 7744.13916 150.059265 11492.354492 150.066254 35585.601562 150.071335 31204.751953 150.091309 5166330.5 150.110825 25865.158203 150.116592 35449.191406 150.145355 6112.692871 151.094574 8499.305664 152.070618 21681.75 164.106476 21810.013672 165.113052 5164.939453 166.086029 88627.671875 166.131592 9217.25 176.106964 11718.304688 178.122604 32173.863281 180.102264 4447.137695 190.158875 12639.698242 208.112686 5683.981934 208.133087 410949.96875 208.169189 390584.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016352884 PEPMASS=159.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NNC(C)=O INCHI=InChI=1S/C8H18N2O/c1-5-6(2)7(3)9-10-8(4)11/h6-7,9H,5H2,1-4H3,(H,10,11) INCHIAUX=VTXJNSGQQTZHLI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352884 SCANS=9857 50.005501 88996.28125 51.33131 83476.320312 57.04554 256362.4375 57.070839 698628.3125 65.417633 108126.023438 75.056023 27054762.0 76.044968 92396.757812 85.097351 95573.0 85.101761 6096728.5 89.07148 1109340.5 92.552559 223641.25 96.189827 98828.632812 97.06543 99057.25 103.087318 243522.75 114.495941 97914.921875 119.168968 99840.273438 159.149094 1675212.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352885 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C12H19NO/c1-4-9(2)10(3)13-11-5-7-12(14)8-6-11/h5-10,13-14H,4H2,1-3H3 INCHIAUX=BRHDCRAFSSMRNS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352885 SCANS=9858 57.070721 9894997.0 69.956078 1165643.75 70.193031 1070738.875 74.382202 1163769.375 85.101784 65326984.0 92.050034 3854293.75 92.550331 6000304.5 109.052521 2067137.125 110.060364 395395136.0 110.07579 2165092.25 122.05999 1382655.625 123.067863 14070751.0 124.075729 9852593.0 136.0755 1906055.875 136.120026 1247783.625 136.424347 1123176.5 137.083633 24970320.0 138.091217 50974516.0 143.6996 1369846.0 194.15387 59060704.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352886 PEPMASS=450.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C22H31N3O5S/c1-6-11(2)12(3)23-15(13-7-9-14(26)10-8-13)18(27)24-16-19(28)25-17(21(29)30)22(4,5)31-20(16)25/h7-12,15-17,20,23,26H,6H2,1-5H3,(H,24,27)(H,29,30)/t11?,12?,15?,16-,17+,20-/m1/s1 INCHIAUX=SFNXICXVMCQKKL-SPOZBUBJSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352886 SCANS=9859 50.022732 12781.650391 64.905518 2685.567871 68.595627 2771.352539 70.065849 23232.978516 70.465462 2345.668701 72.233543 2259.418213 85.101753 49714.726562 86.006569 3967.746826 86.260979 2725.8396 92.552017 3773.202148 96.044868 6612.182617 100.112297 6773.874512 102.12812 287915.9375 106.065437 75732.40625 110.060341 3467.548828 114.001053 423766.71875 114.037392 8189.879395 114.055473 3212.974121 116.07135 3281.970703 118.065392 3855.65918 118.122437 6724.498535 122.060226 22572.753906 128.070419 4404.627441 134.059921 62156.265625 134.096252 4035.075439 137.005768 20035.345703 137.070999 8871.964844 139.021484 5064.996582 139.086624 3814.371826 142.050293 4024.144287 146.06015 3172.625488 148.077515 4900.429688 150.094543 19718.851562 160.042633 53053.398438 162.054962 16980.613281 163.020874 4831.549805 164.052856 3399.222656 165.06575 37424.53125 167.081467 5654.388184 174.054749 18180.576172 178.031876 10680.749023 180.047729 52056.898438 183.076279 6441.84375 185.090622 3464.448975 188.143387 4450.028809 190.0336 4862.208496 190.049362 27325.707031 190.15892 132955.1875 192.047501 8804.944336 193.060883 18349.011719 202.914719 3472.835693 205.044403 3138.050537 206.02713 10387.427734 206.139267 2032.762207 206.153839 72706.289062 206.168457 1735.322144 208.042496 140330.875 211.053177 5304.793457 211.071167 58845.933594 212.093597 2763.261475 215.047241 4961.763672 216.101974 5971.664062 232.205994 5116.902344 234.021225 35206.292969 255.042892 5387.374023 259.071014 3868.077637 275.083954 9220.515625 277.099243 5620.636719 279.639557 2879.633301 303.079651 8572.522461 305.095428 9184.219727 321.090668 22667.566406 331.075165 4819.842773 335.141479 5500.193359 349.084961 52272.324219 350.11618 3492.38916 432.195251 4725.796387 450.204987 264709.53125 450.253723 7754.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016352887 PEPMASS=450.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C22H31N3O5S/c1-6-11(2)12(3)23-15(13-7-9-14(26)10-8-13)18(27)24-16-19(28)25-17(21(29)30)22(4,5)31-20(16)25/h7-12,15-17,20,23,26H,6H2,1-5H3,(H,24,27)(H,29,30)/t11?,12?,15?,16-,17+,20-/m1/s1 INCHIAUX=SFNXICXVMCQKKL-SPOZBUBJSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352887 SCANS=9860 50.022671 153452.53125 55.75626 21939.054688 59.78273 26306.277344 66.796638 30631.724609 70.065758 165454.53125 80.156883 25520.195312 80.710983 23845.222656 85.101784 403228.71875 86.006401 34017.226562 92.548981 66170.898438 92.554863 57867.519531 96.044838 49634.285156 100.112503 79449.929688 102.128128 2432896.0 103.308243 26587.519531 106.065468 1164982.25 106.070831 22531.941406 106.072723 31464.160156 114.001083 2913974.5 114.037521 49653.441406 116.070824 42750.355469 118.065063 37881.359375 118.122681 66348.09375 121.913803 26243.705078 122.060287 146910.546875 128.070969 48051.699219 134.060028 437114.75 134.096786 62412.703125 137.005554 106967.539062 137.070801 74414.210938 139.0215 36207.3125 146.060333 28336.205078 150.094467 117763.921875 157.076477 29598.251953 158.060883 51158.683594 160.042694 443124.71875 160.078262 27778.212891 162.03685 38023.546875 162.055252 133032.5 163.020782 69797.03125 165.066086 256259.53125 165.47554 29954.636719 167.080612 42247.703125 170.357681 28012.595703 174.054977 335168.84375 176.037338 39466.976562 178.031906 74305.171875 180.047577 312755.78125 183.075867 65716.84375 187.053711 40445.90625 188.142731 45099.789062 190.049942 178483.671875 190.15892 2480420.0 192.047806 128067.671875 193.060379 171645.921875 194.027054 52680.40625 206.026489 87770.234375 206.153809 689287.5625 208.042557 978832.9375 211.052658 62153.851562 211.070923 447038.25 213.065933 40601.101562 234.0215 353534.03125 241.05986 31064.855469 255.042679 55954.292969 259.07135 115232.109375 275.084381 61958.273438 275.173767 45713.210938 303.079437 91997.335938 305.094971 96940.117188 309.16214 59001.039062 321.089661 157643.375 331.07312 53939.449219 335.141205 40725.609375 349.084778 433013.65625 406.216614 35925.863281 432.195587 69294.4375 432.254669 40369.953125 450.204865 3090409.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352888 PEPMASS=434.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C22H31N3O4S/c1-6-12(2)13(3)23-15(14-10-8-7-9-11-14)18(26)24-16-19(27)25-17(21(28)29)22(4,5)30-20(16)25/h7-13,15-17,20,23H,6H2,1-5H3,(H,24,26)(H,28,29)/t12?,13?,15-,16-,17+,20-/m1/s1 INCHIAUX=UTTBBSIIISXSED-SRTFGLFMSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352888 SCANS=9861 57.070728 135036.109375 70.065804 379567.96875 85.101784 1041662.25 91.054901 154237.71875 92.552696 382598.5625 96.044899 165104.4375 102.128143 1820182.0 106.06546 20340678.0 108.550987 116677.0 114.001099 1899044.375 114.03727 348745.4375 114.055237 122921.195312 117.53244 93871.914062 118.065498 598910.6875 121.010841 237861.59375 128.05336 107903.445312 128.071655 109666.359375 129.686508 99447.484375 132.080292 158767.65625 137.849884 100940.117188 142.04985 140373.8125 146.059906 427802.15625 160.029114 141689.1875 160.042572 6669999.0 164.052658 2015596.375 165.066193 849934.6875 174.05484 8071946.0 187.05304 111170.53125 188.061737 105671.578125 190.032211 285227.09375 190.158875 18980342.0 191.08139 323609.65625 192.047623 8917016.0 193.061508 506682.28125 200.108017 161538.046875 206.05101 141373.59375 211.070831 1275842.5 215.048935 166278.34375 218.027603 391714.875 236.037766 170222.03125 259.0896 457901.46875 261.105865 175757.234375 271.289337 121216.25 287.084229 118458.476562 289.099976 279975.71875 305.095337 650064.9375 333.089874 636360.4375 350.116272 2538337.5 434.210388 21831310.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352889 PEPMASS=434.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C22H31N3O4S/c1-6-12(2)13(3)23-15(14-10-8-7-9-11-14)18(26)24-16-19(27)25-17(21(28)29)22(4,5)30-20(16)25/h7-13,15-17,20,23H,6H2,1-5H3,(H,24,26)(H,28,29)/t12?,13?,15-,16-,17+,20-/m1/s1 INCHIAUX=UTTBBSIIISXSED-SRTFGLFMSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352889 SCANS=9862 57.070679 4627.801758 70.065872 6892.820312 79.054817 5006.323242 85.101677 24484.138672 85.953873 2578.279541 91.054657 3181.661377 92.449364 2743.268799 92.550827 4362.98877 96.045158 3516.500244 102.128082 48005.945312 106.065453 560549.5625 110.060402 8968.206055 114.001053 47667.980469 114.037292 11126.601562 118.065208 20356.064453 121.010323 4456.620117 122.705307 2854.243896 124.075783 12789.742188 128.053696 3339.634277 130.089249 2873.17334 132.080612 3245.099609 138.091232 15608.450195 138.336792 3245.931396 146.05957 16861.482422 147.026321 6218.486816 150.091248 4016.472656 152.10672 3611.45166 158.060364 3428.574463 160.028931 6057.254395 160.042496 185588.734375 160.05629 4099.685547 164.052612 66146.664062 164.065323 5296.536133 165.065964 24262.728516 168.1017 3530.168701 174.042496 3928.270752 174.05481 250014.9375 180.066238 2911.846924 187.054047 6230.127441 187.605515 3127.979248 190.03241 7730.353516 190.158859 538068.0 191.081177 15146.198242 192.047607 241239.234375 193.061142 12412.925781 194.154343 7702.941895 200.200943 4345.04541 208.168274 4113.376465 211.070999 34883.871094 215.047943 5581.612793 218.027298 16854.191406 236.037643 3490.40918 259.088867 17850.154297 261.105011 7477.80957 275.174622 3837.779785 287.085571 6226.312988 289.099548 9650.137695 291.622864 2930.511963 305.094421 15674.810547 333.089966 20513.888672 350.116089 74842.710938 434.086761 4841.78418 434.210236 649740.8125 434.405945 3404.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016352890 PEPMASS=434.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C22H31N3O4S/c1-6-12(2)13(3)23-15(14-10-8-7-9-11-14)18(26)24-16-19(27)25-17(21(28)29)22(4,5)30-20(16)25/h7-13,15-17,20,23H,6H2,1-5H3,(H,24,26)(H,28,29)/t12?,13?,15-,16-,17+,20-/m1/s1 INCHIAUX=UTTBBSIIISXSED-SRTFGLFMSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352890 SCANS=9863 53.225399 4655.253906 57.07074 9484.917969 62.768661 4416.695312 70.065819 35700.273438 71.049606 4820.225586 79.054817 12441.925781 85.101753 81091.695312 90.553902 5147.611816 91.055222 7460.661133 91.299011 4605.027832 92.548798 12124.515625 92.554771 9388.445312 96.044662 12045.292969 99.043892 5249.831543 102.12812 116991.875 106.050568 8538.201172 106.065453 1539135.75 108.5504 6281.913574 114.001053 136238.890625 114.037407 34660.734375 114.055687 5338.149902 116.070923 9649.229492 118.065277 59743.917969 118.388107 4956.313965 119.049263 5693.398438 121.011032 14472.782227 122.060127 8444.332031 124.086937 17607.746094 134.060013 9470.648438 137.071365 13761.339844 140.628204 4559.675781 142.031052 6286.324707 142.049744 8096.976074 144.08316 7248.210449 146.059967 52761.042969 147.026367 13578.269531 150.093887 14789.662109 150.706757 4506.866699 160.042511 512994.71875 160.056 14014.503906 161.701385 6784.297363 162.036758 10964.820312 162.094879 5885.64502 164.038528 5486.694336 164.052673 159745.03125 165.065765 53753.894531 167.081406 7671.560547 174.05481 675757.625 178.032089 10914.169922 181.549179 4903.507812 183.076508 8916.46582 185.071686 6995.009766 185.128235 14120.509766 187.053513 13844.513672 188.061142 12413.310547 189.068848 6898.38623 190.03183 15736.624023 190.123444 7874.680176 190.158844 1531244.25 191.08078 29112.833984 192.047577 649099.3125 193.060883 38529.902344 197.037521 5973.804688 200.107498 11121.474609 206.051102 12526.000977 211.071014 107405.101562 214.733871 5715.905762 215.048752 13221.564453 218.027252 37253.699219 232.205139 24828.746094 236.037262 7778.645508 259.090332 29693.013672 261.10614 14073.805664 269.142151 38298.578125 275.175568 12188.270508 287.084381 11596.707031 289.101379 18125.804688 305.094788 45507.851562 333.090424 42322.238281 350.082062 3741.188477 350.11615 215373.9375 434.087189 11441.679688 434.210327 1756255.0 434.30484 8099.133301 434.333435 20308.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016352891 PEPMASS=208.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1ccc(OC)cc1 INCHI=InChI=1S/C13H21NO/c1-5-10(2)11(3)14-12-6-8-13(15-4)9-7-12/h6-11,14H,5H2,1-4H3 INCHIAUX=QZDPXUOLQWLYTL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352891 SCANS=9864 57.070759 3306736.25 72.904007 642394.3125 85.101784 37972052.0 92.548058 1468400.5 92.554291 2195958.25 109.052528 14630984.0 113.00383 635245.1875 122.060349 988994.375 124.057137 2296852.5 124.075844 328554656.0 135.302597 584496.8125 151.095535 1020444.625 198.604202 630087.6875 208.169434 54838232.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352892 PEPMASS=368.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C16H25N5O5/c1-4-7(2)8(3)18-16-19-13-10(14(25)20-16)17-6-21(13)15-12(24)11(23)9(5-22)26-15/h6-9,11-12,15,22-24H,4-5H2,1-3H3,(H2,18,19,20,25)/t7?,8?,9-,11-,12-,15-/m1/s1 INCHIAUX=OCKNJFKRSJPANU-COPUYWOFSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch4_P4_E11.mzML:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352892 SCANS=9865 68.713043 2085.28833 78.878738 2604.352539 85.101547 7063.548828 89.071053 3481.486572 92.553337 7794.977539 96.04425 2878.581543 96.901367 2531.378418 98.096367 7263.985352 100.112228 2655.115967 100.961937 2328.460693 101.042107 6224.531738 102.127724 3747.549316 110.060349 49908.945312 114.054779 4424.605957 114.127586 8483.550781 115.131409 3569.924561 120.080849 6045.487793 120.629257 2176.897949 122.060081 4847.311523 122.071373 5507.45459 123.055473 13535.983398 123.068161 4661.024414 124.039284 7142.833008 124.075546 37767.527344 124.0867 10336.759766 126.054893 3394.238281 130.068619 5037.613281 130.15863 5102.858887 130.690781 2634.368164 132.06488 2749.558838 134.789536 2691.737305 134.867142 2702.839111 136.075958 12411.50293 137.084229 17550.96875 138.09111 6030.353516 141.065735 16160.086914 141.138351 9669.941406 143.081268 5366.769043 150.081879 3553.929932 150.092346 4478.084961 155.081345 3965.896729 158.080719 15786.47168 159.08345 21795.787109 161.090897 4819.159668 161.128586 4542.540039 162.117889 6772.408203 163.114731 382447.1875 164.110275 20163.431641 165.065079 3304.500488 166.122589 249007.703125 166.133835 4477.326172 166.137146 6508.010742 167.125916 5512.43457 169.133774 6753.46582 176.127258 3156.892578 177.093735 6233.287598 180.138245 9896.854492 182.055267 4618.477051 182.092743 4972.806152 182.153748 30290.126953 183.076614 10477.211914 184.070435 2958.913818 188.110107 19365.322266 189.160126 12527.875 190.125427 45787.554688 197.165573 3472.105225 198.149216 4524.631836 200.103058 14895.352539 200.164627 8356.995117 200.199982 3134.955322 207.150238 3848.533203 208.170273 7032.684082 209.091034 4749.337402 210.112167 8668.586914 219.104767 4804.677734 219.174286 3152.969727 225.160034 21015.511719 228.160187 5765.066406 238.324936 2623.05249 240.134018 8945.0 242.185379 4364.009766 244.192261 4421.785645 245.193893 10598.456055 247.171906 17116.865234 266.185822 7742.035645 279.14566 7132.978027 281.160065 142659.3125 284.168182 4714.125 284.196564 263221.96875 306.156342 4664.501465 308.133759 5080.440918 308.144775 2888.369385 308.170807 218936.328125 308.207153 6127.120117 309.253998 19869.792969 311.211609 3019.158203 368.212677 5253.777832 368.291687 312828.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352893 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C)C(=O)O INCHI=InChI=1S/C9H19NO2/c1-5-6(2)7(3)10-8(4)9(11)12/h6-8,10H,5H2,1-4H3,(H,11,12) INCHIAUX=BTHNLNHOHAAZHH-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352893 SCANS=9866 50.342999 5681.071777 50.437389 5808.665039 51.275311 7663.936035 51.917309 5770.317871 56.050362 240023.625 57.070751 353329.8125 57.073669 13400.919922 59.750851 5479.059082 72.081558 16906.330078 73.011383 49718.242188 85.10183 26707.357422 90.026077 46547.902344 90.037758 7031105.5 90.046997 29705.054688 90.049461 56323.488281 90.055733 52191.679688 90.062363 10235.777344 92.55014 11620.658203 98.338364 7325.585938 100.022034 55176.421875 100.165947 7473.266113 101.00605 73470.117188 103.057983 24633.142578 112.112411 17695.128906 117.846519 7093.708496 118.010193 12313.793945 118.015053 21784.921875 118.032333 4601816.5 118.049767 27104.404297 122.954422 7832.661133 128.143127 30059.792969 129.102264 66152.46875 146.07547 25825.138672 146.081131 14404.181641 146.099701 3659436.75 146.123489 28827.691406 151.803696 7967.527344 156.084091 50038.359375 174.055252 11492.78125 174.062592 30139.183594 174.09462 4219197.0 174.118469 16359.129883 174.1259 35471.703125 174.147049 67749.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016352894 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C)C(=O)O INCHI=InChI=1S/C9H19NO2/c1-5-6(2)7(3)10-8(4)9(11)12/h6-8,10H,5H2,1-4H3,(H,11,12) INCHIAUX=BTHNLNHOHAAZHH-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352894 SCANS=9867 51.38055 38443.730469 57.06818 87635.328125 57.070801 1188010.75 57.07357 40161.082031 70.105438 47465.976562 72.077362 70347.71875 72.081528 2422945.25 72.085716 78659.625 85.101791 11822772.0 86.096992 251038.578125 90.040672 54773.027344 90.043892 99312.421875 90.055511 20015474.0 92.553589 87476.382812 104.799919 43334.191406 118.086441 1719872.75 121.454567 49517.375 128.143478 2022111.0 129.102295 159126.078125 130.400101 60061.152344 174.091522 225551.375 174.117538 98336.75 174.148804 14431594.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352895 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-4-8(2)9(3)16-10(11(17)18)6-5-7-15-12(13)14/h8-10,16H,4-7H2,1-3H3,(H,17,18)(H4,13,14,15) INCHIAUX=VTYUIJSFTMGLDC-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352895 SCANS=9868 50.815861 4850.506348 57.070728 9515.633789 60.053471 6226.36084 60.056511 118225.90625 64.535141 3941.101562 64.802162 11080.0 70.065903 431013.96875 70.068962 4665.532715 70.071533 6388.855957 71.050003 4225.421875 71.98275 14535.321289 72.081528 382084.375 72.084557 6362.10498 72.085693 8626.49707 73.888428 5022.905273 85.101784 99636.898438 85.696167 5921.927734 86.015541 37761.652344 86.040703 4389.228516 87.079979 12620.584961 92.55027 7422.946289 97.076492 135940.8125 98.060516 58977.109375 102.12825 27177.636719 112.087227 700468.9375 113.071037 37877.910156 114.102859 1402571.625 115.086929 98451.921875 116.070839 999324.3125 128.082016 8555.172852 129.101425 7396.200684 130.089966 14003.870117 130.097519 770559.5625 132.775146 6302.384766 140.081558 39721.945312 141.065491 14949.858398 154.158798 25664.777344 156.101318 5502.435059 156.174637 521667.125 158.092316 1208546.875 158.119308 7375.001465 174.110947 32644.425781 175.118927 68697.34375 176.066544 12043.513672 177.069534 18665.552734 179.782944 5223.529785 181.169235 11307.96875 182.154037 53370.351562 182.169846 6960.020508 196.181351 17534.34375 198.196136 12127.335938 199.180145 89018.695312 200.164413 1058159.625 213.207199 234222.875 215.222977 72943.390625 223.191422 11280.834961 241.202118 320740.90625 242.185928 46689.835938 245.657547 4967.224609 259.124451 6528.070312 259.155609 29666.414062 259.167114 22295.353516 259.212677 4157605.5 259.258118 24370.783203 259.269257 25183.351562 259.286224 9925.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016352896 PEPMASS=281.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-4-8(2)9(3)16-10(11(17)18)6-5-7-15-12(13)14/h8-10,16H,4-7H2,1-3H3,(H,17,18)(H4,13,14,15) INCHIAUX=VTYUIJSFTMGLDC-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352896 SCANS=9869 71.98259 4197.069824 74.656662 1937.817505 86.015404 15119.00293 87.018509 3916.850342 87.369171 2035.584473 90.977463 2740.480225 92.047501 3576.457275 92.549362 7184.395996 93.561897 1974.071655 135.052551 3087.45752 137.068192 4516.946777 138.052536 24723.251953 139.000168 8726.676758 150.063507 8570.501953 152.079163 9229.063477 154.1586 2670.429932 162.063614 323608.28125 163.04747 5871.547852 172.82402 2401.473145 176.065384 11551.950195 176.140442 11172.893555 177.048843 2289.952881 177.069138 16000.703125 178.081665 3454.276367 179.09021 9462.59668 180.074142 273158.28125 180.090668 4633.883789 204.135056 3040.720703 221.162186 90416.171875 222.146164 175326.484375 235.150604 3108.2146 235.189484 5885.205566 237.204803 3276.026855 239.172607 6272.851562 240.120468 39380.285156 257.33252 2736.092285 263.183899 313988.34375 263.243073 2557.107666 264.167816 7130.921387 281.194489 520760.53125 283.809448 2917.903809 END IONS BEGIN IONS TITLE=CCMSLIB00016352897 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-4-8(2)9(3)16-12(14)15-7-5-6-10(13)11(17)18/h8-10H,4-7,13H2,1-3H3,(H,17,18)(H3,14,15,16) INCHIAUX=VSYVMLDEMNTYBL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352897 SCANS=9870 50.815861 4850.506348 57.070728 9515.633789 60.053471 6226.36084 60.056511 118225.90625 64.535141 3941.101562 64.802162 11080.0 70.065903 431013.96875 70.068962 4665.532715 70.071533 6388.855957 71.050003 4225.421875 71.98275 14535.321289 72.081528 382084.375 72.084557 6362.10498 72.085693 8626.49707 73.888428 5022.905273 85.101784 99636.898438 85.696167 5921.927734 86.015541 37761.652344 86.040703 4389.228516 87.079979 12620.584961 92.55027 7422.946289 97.076492 135940.8125 98.060516 58977.109375 102.12825 27177.636719 112.087227 700468.9375 113.071037 37877.910156 114.102859 1402571.625 115.086929 98451.921875 116.070839 999324.3125 128.082016 8555.172852 129.101425 7396.200684 130.089966 14003.870117 130.097519 770559.5625 132.775146 6302.384766 140.081558 39721.945312 141.065491 14949.858398 154.158798 25664.777344 156.101318 5502.435059 156.174637 521667.125 158.092316 1208546.875 158.119308 7375.001465 174.110947 32644.425781 175.118927 68697.34375 176.066544 12043.513672 177.069534 18665.552734 179.782944 5223.529785 181.169235 11307.96875 182.154037 53370.351562 182.169846 6960.020508 196.181351 17534.34375 198.196136 12127.335938 199.180145 89018.695312 200.164413 1058159.625 213.207199 234222.875 215.222977 72943.390625 223.191422 11280.834961 241.202118 320740.90625 242.185928 46689.835938 245.657547 4967.224609 259.124451 6528.070312 259.155609 29666.414062 259.167114 22295.353516 259.212677 4157605.5 259.258118 24370.783203 259.269257 25183.351562 259.286224 9925.152344 END IONS BEGIN IONS TITLE=CCMSLIB00016352898 PEPMASS=281.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-4-8(2)9(3)16-12(14)15-7-5-6-10(13)11(17)18/h8-10H,4-7,13H2,1-3H3,(H,17,18)(H3,14,15,16) INCHIAUX=VSYVMLDEMNTYBL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352898 SCANS=9871 71.98259 4197.069824 74.656662 1937.817505 86.015404 15119.00293 87.018509 3916.850342 87.369171 2035.584473 90.977463 2740.480225 92.047501 3576.457275 92.549362 7184.395996 93.561897 1974.071655 135.052551 3087.45752 137.068192 4516.946777 138.052536 24723.251953 139.000168 8726.676758 150.063507 8570.501953 152.079163 9229.063477 154.1586 2670.429932 162.063614 323608.28125 163.04747 5871.547852 172.82402 2401.473145 176.065384 11551.950195 176.140442 11172.893555 177.048843 2289.952881 177.069138 16000.703125 178.081665 3454.276367 179.09021 9462.59668 180.074142 273158.28125 180.090668 4633.883789 204.135056 3040.720703 221.162186 90416.171875 222.146164 175326.484375 235.150604 3108.2146 235.189484 5885.205566 237.204803 3276.026855 239.172607 6272.851562 240.120468 39380.285156 257.33252 2736.092285 263.183899 313988.34375 263.243073 2557.107666 264.167816 7130.921387 281.194489 520760.53125 283.809448 2917.903809 END IONS BEGIN IONS TITLE=CCMSLIB00016352899 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-4-6(2)7(3)12-8(10(14)15)5-9(11)13/h6-8,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15) INCHIAUX=GIFZJEYZWKZVTF-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352899 SCANS=9872 54.28793 3898.081787 54.640091 2416.268066 57.07074 29872.300781 60.045311 6055.058594 67.550636 3577.073975 70.029297 3289.148193 70.065788 2604.314697 71.6632 3075.711426 72.08149 21124.185547 73.085037 2918.146729 74.024361 188332.0625 84.044983 4549.841309 84.08136 15692.433594 85.101768 375013.09375 86.096977 3201.301758 87.055862 680489.0 88.039864 65620.578125 92.95797 3204.639404 98.024292 4914.407715 99.008652 3249.195068 100.112663 6475.262695 102.055397 102133.125 102.060966 2619.244629 112.112167 3629.12085 116.034447 186966.3125 118.086517 12608.391602 119.089867 9110.603516 129.102219 16715.628906 130.049835 41498.519531 130.086182 4031.50415 130.105591 20844.943359 132.102386 2994.011719 133.039886 16647.365234 133.06076 2233841.75 133.08728 3973.830566 134.044449 3011.28125 135.104279 2811.997559 144.081009 4887.023438 144.101898 18640.927734 144.137985 5993.254883 158.117416 913231.9375 171.148941 99387.945312 172.133179 6292.628906 174.091736 4309.937988 175.108536 7115.993652 176.064117 6266.907227 176.11084 10126.731445 176.13295 9137.113281 179.77356 3128.77124 200.127701 34052.179688 200.164673 10654.087891 217.108887 16083.608398 217.15448 1608140.625 217.18956 23925.580078 217.201553 4342.657227 217.22467 6385.350098 END IONS BEGIN IONS TITLE=CCMSLIB00016352900 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-4-6(2)7(3)12-8(10(14)15)5-9(11)13/h6-8,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15) INCHIAUX=GIFZJEYZWKZVTF-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352900 SCANS=9873 57.07069 20434.011719 57.415909 1730.953125 58.074009 6718.686523 63.432678 1796.979126 70.065613 2561.227295 70.074127 3362.949219 72.077377 2988.594238 72.081497 100434.085938 74.024361 32748.53125 80.948448 5898.675781 84.044678 1946.588135 84.081177 4577.140625 85.101768 169136.875 85.105927 2153.307373 86.097023 267466.09375 86.104874 80253.117188 87.055862 140731.578125 87.060226 2063.976562 87.0942 13358.84668 87.100258 198608.640625 88.039864 16054.552734 100.03968 4649.544922 100.112389 19375.154297 102.055252 22056.263672 114.127861 7955.428223 115.087273 2773.381348 116.034439 36171.960938 116.106903 2834.408691 118.06765 2222.547852 118.086411 27389.96875 128.143143 2815.604004 129.102509 14825.030273 130.049973 8465.47168 130.086197 5402.833496 130.122696 5006.781738 132.101868 288345.65625 133.06076 468434.15625 133.105408 295977.78125 144.065277 2526.91333 144.080704 5772.060547 144.10199 5497.39502 144.138245 18567.945312 157.075577 10619.500977 157.134445 2535.354248 158.117432 191732.25 158.136749 3168.060547 161.128342 4733.694336 170.190079 3768.19873 171.149139 33168.089844 171.193542 41428.058594 174.090698 2703.783936 175.10762 8020.868164 176.065399 3855.825195 176.097153 12866.115234 200.04863 8030.785156 200.127411 13467.626953 200.164795 4791.51709 217.050888 3031.972412 217.105255 14546.813477 217.119537 3997.088867 217.154617 427601.875 217.19899 668944.8125 217.223495 3887.683594 END IONS BEGIN IONS TITLE=CCMSLIB00016352901 PEPMASS=239.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-4-6(2)7(3)12-8(10(14)15)5-9(11)13/h6-8,12H,4-5H2,1-3H3,(H2,11,13)(H,14,15) INCHIAUX=GIFZJEYZWKZVTF-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352901 SCANS=9874 50.81221 1549.413696 53.221909 1605.207397 59.985939 1659.668091 61.227161 1698.820312 65.406853 2188.170898 68.633163 1805.571289 84.814407 1930.762817 92.021652 1859.354126 92.553146 2355.099365 107.049301 7407.014648 110.021347 4951.175293 110.071243 3334.563721 119.049431 4875.90332 120.052994 6335.496582 120.402367 2056.95166 120.989754 13065.243164 123.044273 9262.472656 123.080711 2885.080322 124.047279 11843.060547 136.075638 30830.509766 136.109619 67716.703125 137.079178 47020.699219 138.016098 180955.90625 138.051941 2563.822021 147.044128 9183.194336 148.047394 10944.581055 150.125198 6633.555176 154.12027 5686.873535 155.042709 8398.685547 165.054596 37450.554688 166.057983 79616.367188 177.319641 2250.562256 180.05751 2666.083008 180.099335 549788.8125 182.081207 8611.411133 183.084473 25864.28125 193.141418 22784.1875 194.116425 2867.443359 195.146957 7803.494141 198.111237 4987.069824 204.098953 10421.597656 221.125961 6952.83252 222.129913 16330.24707 239.135162 374076.375 240.168518 3590.114258 255.393082 2572.718506 END IONS BEGIN IONS TITLE=CCMSLIB00016352902 PEPMASS=218.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-4-6(2)7(3)11-8(10(14)15)5-9(12)13/h6-8,11H,4-5H2,1-3H3,(H,12,13)(H,14,15) INCHIAUX=DOLVKLFREGWKLI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352902 SCANS=9875 50.007729 1617.159302 50.93264 1949.60083 55.665852 1774.380737 57.070808 20127.839844 63.070759 1712.971069 65.994431 1860.043579 68.194794 1997.323975 70.029083 1920.137329 71.982849 9396.436523 72.081688 2390.513672 72.986069 3315.875 73.890007 1795.870972 74.021141 1775.036255 74.024361 72488.679688 74.028542 3295.625244 85.101761 284182.78125 86.015457 13879.494141 87.012703 2897.165039 87.018707 5595.867188 88.039864 208458.265625 90.977478 2814.109375 91.923714 2069.183594 92.552757 2230.743896 94.682426 1875.090698 101.27636 1744.783325 105.471481 2344.876221 116.034447 242586.203125 116.070602 2853.748047 134.023865 6691.3125 134.044754 887549.25 158.117599 9700.915039 172.132721 2477.329346 173.11116 2005.130005 176.065353 6850.597168 177.049728 33572.8125 177.069122 15705.37207 200.184097 4918.725586 201.167542 5207.994629 218.138519 401551.84375 218.193298 4616.936035 END IONS BEGIN IONS TITLE=CCMSLIB00016352903 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-4-7(2)8(3)12-9(11(15)16)5-6-10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=NPVAYIZUPJXDEA-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352903 SCANS=9876 50.54528 2208.617432 54.381599 1890.494873 57.070721 31814.421875 59.013729 4175.011719 59.049789 2214.862061 60.04525 12116.101562 60.1562 2076.231689 63.703892 2557.875977 74.910233 2168.11499 75.403183 2051.041992 76.337753 2296.079834 77.524544 1881.585571 84.045013 3776.610107 85.101753 336421.78125 86.096848 5840.058594 88.039833 308091.5625 89.042503 5157.311035 91.280731 2265.044434 92.549469 2619.07373 102.037361 3498.554932 102.041397 7199.045898 102.055328 1101042.5 105.07019 4517.467285 109.128021 2749.345947 110.506317 2886.262207 116.034447 4675.199707 116.070709 4929.280762 120.011909 3743.498535 121.203323 2532.613525 130.049744 49811.050781 130.086685 3431.411377 131.053116 7978.726562 144.065475 5049.319336 148.035599 9375.354492 148.041382 21249.503906 148.060272 1708616.0 148.084656 11306.742188 158.099548 13026.426758 158.117966 3671.359863 171.077057 2867.67334 172.132843 67523.5 186.094437 25603.224609 186.131042 3163.149414 186.147919 5722.328125 186.169159 2385.193604 190.08876 2612.471191 204.105133 3762.625977 214.180969 2918.884277 217.177505 3117.974121 223.251999 2678.410889 232.025452 4333.868164 232.103531 13247.209961 232.154144 1041244.5625 232.191574 16903.429688 232.203812 21376.101562 232.227707 9079.50293 END IONS BEGIN IONS TITLE=CCMSLIB00016352904 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-4-7(2)8(3)12-9(11(15)16)5-6-10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=NPVAYIZUPJXDEA-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1107 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352904 SCANS=9877 51.72784 8619.550781 56.050442 13731.052734 57.07077 180789.40625 58.037731 18528.642578 66.473801 10593.095703 70.672653 9703.886719 74.132027 8997.001953 81.464783 9037.043945 84.044991 1356868.875 84.081177 17072.820312 85.028976 38085.285156 85.043381 13074.75293 85.048264 79115.304688 85.052429 8986.466797 85.084709 14595.257812 85.101768 2096260.875 86.10508 68539.320312 92.552437 23914.984375 95.675041 10948.954102 101.071083 53577.746094 102.055344 1544914.5 102.074364 26921.632812 103.132446 11142.164062 107.993698 10145.94043 126.074417 10281.291016 130.049896 5358982.0 130.086578 47858.097656 131.033325 73647.34375 131.043488 15816.65625 131.053406 959976.5 131.089584 33074.3125 147.076263 287021.03125 148.035706 51327.390625 148.041306 48247.210938 148.060318 7271053.5 148.079773 248419.703125 186.148849 142097.078125 186.168106 169649.625 206.952148 12121.270508 215.147217 47477.285156 232.105225 64789.527344 232.115341 36461.894531 232.127457 28014.337891 232.153839 7567241.5 232.173767 1335510.875 232.20343 99442.601562 232.208771 90035.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016352905 PEPMASS=254.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-4-7(2)8(3)12-9(11(15)16)5-6-10(13)14/h7-9,12H,4-6H2,1-3H3,(H,13,14)(H,15,16) INCHIAUX=NPVAYIZUPJXDEA-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1120 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352905 SCANS=9878 83.060829 3199.371094 85.101624 2611.293457 90.402512 1924.474243 91.055153 2376.121338 92.551453 4416.580078 105.070061 5525.621094 110.071548 63487.609375 117.711708 1759.77124 121.065247 1998.917725 144.02356 2797.771973 152.031815 3300.6604 153.015472 6434.157227 156.076935 3220.873047 170.042709 2657.92749 170.092148 43046.378906 194.165024 28104.554688 208.130722 6981.134766 208.180801 5338.32959 208.205536 4211.830566 228.067993 2123.241455 236.125198 46162.839844 254.135864 216144.15625 254.188049 46749.410156 254.2117 3762.611816 254.283966 9041.848633 END IONS BEGIN IONS TITLE=CCMSLIB00016352906 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-4-7(2)8(3)13-9(11(15)16)5-6-10(12)14/h7-9,13H,4-6H2,1-3H3,(H2,12,14)(H,15,16) INCHIAUX=FDJGHNLKUNFUQJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352906 SCANS=9879 51.702679 38693.519531 57.070782 268714.53125 57.79179 99357.726562 66.425163 45863.824219 70.065826 92756.21875 72.081459 384874.71875 84.044983 3768924.75 85.028931 91521.898438 85.101784 2071978.125 86.097 6307136.0 86.101112 91061.304688 87.055603 54797.171875 88.039902 53257.648438 91.598572 40710.117188 92.552429 100425.1875 94.958351 47508.820312 101.07132 1560006.625 102.055428 615102.8125 102.128029 310838.40625 106.420914 44515.488281 118.086456 1764993.0 129.10231 3291827.0 129.112198 98021.773438 130.011856 57449.773438 130.024307 74228.796875 130.049881 41591848.0 130.070282 254198.453125 130.086227 241931.6875 147.076279 11421461.0 152.14743 52758.863281 157.097046 385438.03125 164.962662 48959.570312 168.137787 336849.8125 172.132812 395888.0625 175.091888 69391.171875 175.10759 1775002.125 175.119522 49440.714844 176.350693 49583.023438 181.171143 49030.941406 185.164719 3813178.25 214.124146 78993.507812 214.143387 927307.6875 214.178406 89701.726562 231.121735 205204.53125 231.17009 39262532.0 231.207108 325318.875 231.217438 219858.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016352907 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-4-7(2)8(3)13-9(11(15)16)5-6-10(12)14/h7-9,13H,4-6H2,1-3H3,(H2,12,14)(H,15,16) INCHIAUX=FDJGHNLKUNFUQJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352907 SCANS=9880 56.050529 106279.515625 57.070728 640304.0 57.791801 195364.375 60.827339 69348.390625 64.77993 69834.507812 70.065826 328979.65625 74.60437 83064.929688 83.238274 89385.796875 84.044983 10779345.0 84.048927 188699.453125 84.081383 139682.46875 85.028847 209838.390625 85.053001 97986.53125 85.101753 6037718.0 85.105858 86505.28125 92.549202 171532.25 92.554779 165547.5625 99.665161 85130.1875 101.071342 4665109.5 101.078163 181519.890625 102.055344 752380.25 102.128082 1133129.75 106.378578 85642.757812 110.847389 84544.640625 129.102234 102054.367188 130.017654 147461.34375 130.029266 717908.1875 130.049896 107448624.0 130.070038 654787.0 130.076111 282724.875 130.086258 1635258.625 147.076279 26783554.0 147.110443 154119.109375 148.06012 162181.375 168.138428 976080.5 181.170197 171899.828125 185.164703 9902466.0 201.275208 92490.476562 214.143539 2418790.0 214.179337 387193.75 231.121796 440395.1875 231.170105 78490808.0 231.207443 1173799.625 231.217834 341881.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016352908 PEPMASS=253.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-4-7(2)8(3)13-9(11(15)16)5-6-10(12)14/h7-9,13H,4-6H2,1-3H3,(H2,12,14)(H,15,16) INCHIAUX=FDJGHNLKUNFUQJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352908 SCANS=9881 55.08783 4663.109375 63.286942 14283.452148 72.00293 5379.901855 73.422203 5795.611328 81.01532 6757.729492 81.019707 17980.205078 86.09716 6948.858887 87.283386 6319.484863 92.5504 13015.883789 92.555573 6093.266602 97.298279 5647.399414 123.052917 19987.267578 124.036942 664129.625 124.060989 12553.362305 125.068642 10588.765625 151.047638 299932.4375 152.031662 618013.3125 152.06752 7595.686523 169.058258 104884.023438 182.114471 7565.25 187.216812 19885.095703 191.151764 6561.306641 192.135498 12717.12793 207.1465 56159.46875 208.130585 78720.304688 209.162094 102885.609375 212.125015 40284.0625 234.481567 6126.620605 235.091995 7896.583984 235.141357 1234507.375 236.125366 396773.21875 236.143921 7176.955566 253.096756 40615.488281 253.107956 31997.289062 253.151825 6391646.5 253.187546 188728.28125 253.207535 30272.533203 254.135773 25557.0625 271.161987 18546.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016352909 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-6(2)7(3)9-5-8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=DDFRLPSYVSQZHS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352909 SCANS=9882 55.055031 11251.820312 55.408081 10105.920898 55.664639 11709.544922 56.050289 129997.023438 57.07077 362724.28125 58.066059 10921.555664 72.081421 102706.757812 73.011421 50985.488281 76.031013 26611.429688 76.040024 4018162.75 85.101791 3953366.5 85.112267 22457.199219 86.097076 31305.107422 87.026871 31564.464844 90.037758 2221033.75 90.055573 20788.236328 91.041191 50716.109375 92.55278 36171.65625 92.579224 12425.148438 98.096878 498451.5 100.022003 38050.007812 100.112549 15124.014648 101.005966 100228.140625 111.393707 11148.573242 114.12796 869225.8125 115.086884 16859.052734 118.032349 929331.0 118.086517 32213.830078 119.03537 44062.703125 132.046112 12529.296875 132.05777 22046.261719 132.063538 67416.640625 132.067596 43045.476562 132.084183 8481373.0 136.906662 12300.786133 139.302246 11904.168945 142.068604 188615.78125 142.159409 13986.029297 147.799942 11808.976562 160.078964 2339219.0 160.112717 22776.986328 160.133072 1943253.5 160.168564 56843.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016352910 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-6(2)7(3)9-5-8(10)11/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=DDFRLPSYVSQZHS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352910 SCANS=9883 57.06813 7817.950684 57.070751 86931.570312 61.840931 5528.169922 72.081429 37045.238281 76.039993 907233.0 83.245392 4799.94873 85.101753 844803.4375 86.561829 5077.92627 90.037804 81801.710938 91.041206 22639.763672 92.551903 19717.525391 98.096977 8747.494141 112.11245 33139.445312 114.119423 23946.208984 114.127892 267775.09375 114.849747 5624.769043 118.032211 35346.816406 118.086594 9922.861328 119.035782 24749.119141 122.940483 6081.98877 132.084106 218809.046875 160.077972 66429.789062 160.08902 9681.46582 160.122299 74366.742188 160.133362 568264.5625 167.871445 5652.115234 END IONS BEGIN IONS TITLE=CCMSLIB00016352911 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H26N2O3/c1-6-9(4)10(5)14-7-11(16)15-12(8(2)3)13(17)18/h8-10,12,14H,6-7H2,1-5H3,(H,15,16)(H,17,18)/t9?,10?,12-/m0/s1 INCHIAUX=FODGNLLKMASVSL-CBINBANVSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352911 SCANS=9884 50.058971 355592.21875 55.055191 445382.8125 57.07066 1869531.125 58.065861 2387318.5 64.799187 764905.5 72.077431 504139.34375 72.081459 16969786.0 73.930367 342182.34375 77.749184 386851.6875 85.101692 14436666.0 92.547813 927913.9375 92.554161 1725578.0 107.633018 395882.9375 114.127922 61113408.0 118.086403 77977032.0 129.082184 1157643.75 129.102219 179591664.0 157.096985 33356770.0 174.731415 395866.75 175.076172 1169994.875 175.107529 194599664.0 213.195923 1873152.0 259.144257 2019153.0 259.155365 1162475.5 259.201233 301415776.0 278.982178 521889.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016352912 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H26N2O3/c1-6-9(4)10(5)14-7-11(16)15-12(8(2)3)13(17)18/h8-10,12,14H,6-7H2,1-5H3,(H,15,16)(H,17,18)/t9?,10?,12-/m0/s1 INCHIAUX=FODGNLLKMASVSL-CBINBANVSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352912 SCANS=9885 57.070671 1130636.875 57.4044 222435.109375 58.065849 1336613.125 67.651016 246591.171875 70.872711 236689.84375 72.07737 419882.15625 72.081467 10619615.0 72.084641 184963.328125 72.17128 244705.703125 73.764236 231690.484375 74.103493 312414.53125 77.840187 341305.4375 85.1017 9427202.0 92.553162 590134.125 114.12796 28335824.0 118.086418 43127580.0 129.102249 97605624.0 129.122208 828328.875 157.097031 15724623.0 175.107559 79101880.0 213.195862 1064742.375 259.201294 99231184.0 259.258301 852937.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352913 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H26N2O3/c1-6-9(4)10(5)14-7-11(16)15-12(8(2)3)13(17)18/h8-10,12,14H,6-7H2,1-5H3,(H,15,16)(H,17,18)/t9?,10?,12-/m0/s1 INCHIAUX=FODGNLLKMASVSL-CBINBANVSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352913 SCANS=9886 51.73061 2370.624023 52.533409 2041.950439 56.67804 2255.802979 58.06601 5128.118652 70.295212 5207.756836 83.120934 2753.274902 83.126633 2784.11792 92.548897 2974.202637 92.553688 5166.317871 99.051743 2440.354492 101.86348 2807.034912 114.127953 3693.124023 123.116676 4526.802734 133.637711 2786.092041 139.671555 2918.474121 140.068054 228584.25 140.084213 3826.506592 163.609009 3629.34082 182.11499 281429.40625 182.131851 5718.505371 197.088699 7458.849609 241.203857 22029.541016 241.704865 5274.201172 281.183136 1373997.125 281.246948 10661.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016352914 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-8(2)9(3)15-11(12(16)17)5-10-6-13-7-14-10/h6-9,11,15H,4-5H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=CNAJKZDPSUWRMI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352914 SCANS=9887 55.901798 77115.4375 57.07082 413617.5625 60.04187 173378.703125 81.045258 76452.796875 82.053871 434581.125 83.056183 193316.375 83.060989 2346617.25 83.066017 141125.234375 85.101784 2932170.5 85.105873 83549.570312 91.054787 3656975.5 92.548607 121763.71875 92.553757 201337.375 93.045258 283030.84375 95.060852 4021435.5 102.055397 551474.875 108.08017 87540.59375 110.055946 386498.6875 110.071587 48896708.0 111.055733 160668.4375 112.087196 5050334.0 114.128113 284831.40625 118.426987 82634.320312 138.066238 485187.5 138.102112 538272.25 139.050385 226009.765625 156.049835 416599.25 156.076721 63500524.0 158.117218 207660.71875 169.609024 92238.140625 171.681335 97462.757812 194.099243 254811.484375 194.12886 307261.375 194.165115 45554840.0 196.180695 3121436.75 196.198853 140259.125 222.159561 522764.1875 240.082291 125661.734375 240.104935 1318500.25 240.117279 545634.3125 240.170349 84299072.0 240.221375 528928.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016352915 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-8(2)9(3)15-11(12(16)17)5-10-6-13-7-14-10/h6-9,11,15H,4-5H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=CNAJKZDPSUWRMI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352915 SCANS=9888 57.07077 455506.9375 57.991669 145642.625 60.041779 303169.40625 60.044571 146701.90625 63.033958 178702.9375 67.444183 177552.796875 71.857788 179834.15625 82.053719 706006.1875 83.060982 3950155.5 85.101784 4485188.0 89.824257 188337.65625 92.550583 673164.0 93.045319 457208.46875 95.060867 5815738.0 110.051369 227840.953125 110.071564 69734440.0 111.055779 290562.625 112.087189 7785891.5 112.094933 362191.5625 114.128242 557689.5625 115.218132 184673.6875 121.062927 177518.203125 125.29628 183413.1875 127.983177 156945.609375 138.066254 457387.3125 138.102615 759719.625 139.049744 403746.21875 156.076675 95183640.0 156.103638 676791.3125 158.117401 302275.4375 194.165085 69565664.0 194.201157 364494.96875 196.180618 5106337.0 222.159149 879979.5 240.170288 137236384.0 240.22084 1000422.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352916 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-8(2)9(3)15-11(12(16)17)5-10-6-13-7-14-10/h6-9,11,15H,4-5H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=CNAJKZDPSUWRMI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352916 SCANS=9889 50.32333 38317.605469 57.070709 126644.945312 60.041752 90761.445312 72.319168 44479.226562 82.053642 146476.96875 83.056229 81641.054688 83.060982 1016586.9375 85.101707 1163545.75 86.347427 49106.484375 91.054703 241333.53125 92.553253 84272.484375 93.045486 118258.171875 95.060783 1569662.875 110.055939 154266.90625 110.071564 19040494.0 111.055458 82132.179688 112.087173 2259348.5 114.128143 114532.609375 138.066299 209807.234375 138.102478 223724.265625 156.07666 25814162.0 158.117615 78108.78125 194.128647 110821.398438 194.16507 18265666.0 196.180603 1432548.375 222.159531 216515.953125 237.51799 49893.960938 240.104431 215237.84375 240.119354 228010.921875 240.130722 128113.171875 240.170288 38095804.0 240.220215 240216.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352917 PEPMASS=262.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-8(2)9(3)15-11(12(16)17)5-10-6-13-7-14-10/h6-9,11,15H,4-5H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=CNAJKZDPSUWRMI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1000 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352917 SCANS=9890 50.694832 1823.040527 56.354038 1709.742798 57.268951 1858.4198 57.699551 1897.733032 58.034088 1985.327148 58.06583 6429.298828 65.537292 2253.568848 73.892883 2127.760742 92.549011 3621.477051 92.554123 4724.197754 105.070068 2101.647461 109.437408 2314.645752 110.071274 5581.144531 117.042542 71863.945312 123.117104 2443.785645 132.053253 229001.828125 132.061523 3777.140137 133.037262 122582.757812 133.060944 77310.796875 133.06868 1344.498535 133.083923 3613.080078 134.068832 55252.699219 136.109695 15327.771484 161.031982 13235.037109 177.049057 3115.391846 178.04274 2895.273193 178.058548 93524.421875 178.074722 2670.350586 180.099319 69188.679688 180.111877 1992.991089 181.107239 3260.151367 194.115143 14026.691406 194.164154 4398.807617 203.174805 2357.590576 216.097153 4465.527832 216.147247 36024.847656 218.162262 27288.830078 234.1586 4698.652344 241.203445 14940.938477 241.705444 7785.84668 244.141754 132933.015625 245.145935 9014.12793 262.094025 11662.74707 262.107697 7796.625977 262.152344 1763706.5 262.211212 18635.167969 262.250214 31781.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016352918 PEPMASS=262.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-8(2)9(3)15-11(12(16)17)5-10-6-13-7-14-10/h6-9,11,15H,4-5H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=CNAJKZDPSUWRMI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352918 SCANS=9891 55.024719 1834.823975 56.494228 2197.8479 62.98238 10388.359375 63.959202 1769.019287 65.265907 1864.948975 65.536987 2723.316895 67.134811 1950.690308 71.982597 3307.873047 76.283943 2038.555664 78.002586 1917.53186 85.018982 7507.277344 90.977013 6248.20752 92.552963 5537.958984 97.599083 2179.52124 117.04258 31636.179688 118.065247 4455.137207 132.053223 111216.546875 133.037277 53602.859375 133.060822 32961.160156 134.069077 30237.425781 136.109222 4372.409668 136.663345 2255.508545 144.079865 2686.080566 146.019196 3743.333252 159.599121 2456.93457 161.032257 4414.416016 178.058609 45033.207031 180.099121 35560.273438 189.138275 7705.413574 193.985504 12628.286133 193.992737 11104.959961 194.022125 1885024.5 194.051575 8619.640625 194.05899 15027.352539 194.079941 3675.417236 202.081268 237481.84375 212.032104 3815.054932 216.146698 15782.365234 218.162262 14290.814453 220.075043 11551.21582 221.076004 52657.804688 230.080811 2529.158936 234.157745 5027.979492 244.117859 3817.097168 244.141846 56456.683594 245.145798 18908.96875 257.768066 2622.182373 262.076508 3021.705078 262.103699 38351.972656 262.152313 880487.0 262.213318 8686.954102 262.249908 19396.646484 274.821625 2816.601807 277.75946 2441.588623 END IONS BEGIN IONS TITLE=CCMSLIB00016352919 PEPMASS=262.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-4-8(2)9(3)15-11(12(16)17)5-10-6-13-7-14-10/h6-9,11,15H,4-5H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=CNAJKZDPSUWRMI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352919 SCANS=9892 51.473808 2814.42334 54.263512 2322.02417 65.536858 8160.54541 72.404457 2840.105713 83.077797 3195.948486 85.093536 3143.124756 92.551231 8304.521484 95.077904 6966.830078 96.718719 3710.648682 104.052979 3161.185791 105.042419 4413.691895 110.071548 4905.094238 113.12442 7781.353027 117.042549 146819.5 123.108047 3723.924805 130.086227 5103.737793 130.105865 3718.537109 131.090302 5633.987305 131.108124 4645.89209 132.053253 436305.78125 132.080414 5424.053223 133.037247 238766.8125 133.060928 180764.9375 133.083191 7672.922363 134.060959 2110.192627 134.068787 123516.867188 136.109787 29967.0 145.084305 4835.197754 149.032349 4348.525391 150.058456 10422.615234 161.032166 21518.632812 163.078415 4603.658691 164.073715 5794.635742 177.112335 7131.742676 178.042557 6412.753906 178.058533 199412.25 178.113953 8353.798828 180.099319 138832.71875 181.108078 5194.76416 189.074081 15653.675781 194.165527 15634.261719 196.865875 3740.935059 202.644104 3574.218994 209.479034 3359.613525 216.146713 65506.894531 218.161774 62464.691406 221.07605 12154.707031 231.009384 3035.428223 234.157501 10780.417969 241.203888 7382.257812 241.706573 3380.746094 244.104523 5492.893066 244.1418 257521.125 245.144989 9526.754883 262.094238 22393.263672 262.107086 18198.076172 262.152283 3645506.25 262.21109 47232.804688 262.250702 16960.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016352920 PEPMASS=202.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C10H19NOS/c1-4-7(2)8(3)11-9-5-6-13-10(9)12/h7-9,11H,4-6H2,1-3H3/t7?,8?,9-/m0/s1 INCHIAUX=YMXXCZOHOPENHY-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352920 SCANS=9893 50.530891 280331.375 56.050339 4766672.5 57.070782 8068541.0 57.07362 457904.59375 66.410843 211102.953125 72.077469 410765.21875 72.08152 12618608.0 72.085739 357994.21875 73.011276 1447474.0 75.026932 587506.3125 85.101791 101201440.0 85.112267 482515.15625 90.022827 471801.65625 90.026207 1086897.625 90.037758 160641072.0 90.04686 643861.1875 90.049454 1288597.375 92.54895 445013.84375 92.553917 421619.375 99.740623 295666.96875 100.021973 851334.375 101.006027 1240598.125 103.883049 248009.390625 118.0149 1338852.25 118.032349 213692928.0 118.045891 926599.125 118.050034 1432053.0 118.077507 651276.75 118.086418 23873582.0 144.863708 276102.25 152.923935 256501.578125 156.174515 1239226.25 174.130997 18902266.0 202.1259 100425504.0 202.180099 20379676.0 202.19548 245740.765625 202.200211 396568.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352921 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H25NO2/c1-6-8(3)10(5)13-11(12(14)15)9(4)7-2/h8-11,13H,6-7H2,1-5H3,(H,14,15)/t8?,9-,10?,11-/m0/s1 INCHIAUX=JGAKMGHEIJWQTR-YIYTYNFBSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352921 SCANS=9894 50.257488 16662.097656 54.04813 24192.876953 56.05051 26619.962891 57.06815 29559.568359 57.070709 336119.34375 69.070587 93347.296875 72.081711 21258.792969 85.101784 3054879.25 86.097 8299634.5 89.262672 22477.097656 92.550293 46950.339844 118.032143 22406.220703 129.102219 36737.605469 132.101883 10307765.0 132.128448 34003.824219 135.740524 24562.353516 157.133743 30361.640625 158.172379 20824.865234 170.19014 768081.625 171.148499 42819.597656 183.579529 20265.271484 199.044403 28001.154297 216.195618 10930735.0 216.237823 57568.964844 231.881439 22740.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016352922 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H25NO2/c1-6-8(3)10(5)13-11(12(14)15)9(4)7-2/h8-11,13H,6-7H2,1-5H3,(H,14,15)/t8?,9-,10?,11-/m0/s1 INCHIAUX=JGAKMGHEIJWQTR-YIYTYNFBSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352922 SCANS=9895 52.043831 37803.121094 54.048061 50224.226562 55.128201 32904.539062 57.070759 615185.125 63.815491 37233.136719 69.070572 166976.9375 70.693863 40399.597656 85.101791 5435213.0 85.105904 69356.359375 86.097008 14407722.0 92.551804 145723.140625 118.085831 67589.867188 118.502121 39899.289062 132.101898 18036850.0 132.122162 120613.015625 156.694931 58008.316406 170.175339 52094.328125 170.19014 1387543.375 170.205109 51808.488281 216.195663 19704144.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352923 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-8-6-5-7-11(13)12(15)16/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=UFAVVRLRBAPKRT-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352923 SCANS=9896 56.050461 107028.476562 57.07077 500917.09375 57.280048 40752.191406 57.791649 150581.359375 58.67308 43340.679688 70.066017 357449.1875 74.024628 57126.105469 78.094139 37725.222656 83.242142 50485.578125 84.044983 10846121.0 84.081383 235506.21875 84.085716 50121.953125 85.028793 276610.21875 85.052933 53722.550781 85.094193 66148.140625 85.101753 5459814.5 85.109222 67475.210938 86.096878 63178.585938 92.55101 113056.578125 101.071297 4392148.5 102.055367 980189.875 102.128098 999094.0625 129.065445 95699.578125 129.103027 124737.625 129.332535 51589.363281 130.018494 74702.3125 130.023483 227432.28125 130.029968 637387.25 130.034012 692804.75 130.049896 102009544.0 130.070572 656224.9375 130.076126 215626.8125 130.086243 1551111.875 130.096054 90933.367188 147.052689 161465.1875 147.057388 176776.015625 147.076263 26657048.0 147.108444 53176.328125 147.113663 60158.65625 148.060486 101207.960938 150.962921 63391.015625 168.137985 975600.9375 181.170029 210654.171875 185.164673 9048178.0 213.194611 99809.429688 214.143463 2558202.5 214.17955 296255.15625 231.095551 59865.824219 231.122757 507467.46875 231.17009 77645336.0 231.207367 1174198.125 231.218628 357655.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352924 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-8-6-5-7-11(13)12(15)16/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=UFAVVRLRBAPKRT-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352924 SCANS=9897 56.050549 3409.889404 57.068298 3436.710693 57.07069 17371.226562 57.80088 4757.574219 62.463211 1793.503662 65.185051 1996.87793 65.251244 2237.049316 70.065849 3844.08667 71.982773 2206.475586 75.897987 1992.57666 83.657341 2150.857422 84.070999 3533.749268 84.081413 787543.375 84.57489 2392.041504 85.065079 2778.021973 85.101768 192177.765625 86.015457 6629.935547 86.097054 19249.804688 92.551666 3218.415527 101.107697 11535.649414 102.091728 9333.314453 102.128059 50398.660156 111.092171 4061.729004 112.075958 16111.645508 118.065102 13552.578125 127.673866 2329.22583 129.102295 141736.828125 130.049667 10389.77832 130.065796 13159.751953 130.086288 1398623.125 130.106171 8634.749023 144.080948 3422.510254 147.076614 4014.615479 147.112732 297069.28125 162.049744 2514.300293 163.053986 15846.213867 163.064926 2816.895508 168.175049 17567.150391 172.133133 8533.385742 185.201065 31502.451172 189.630554 2605.274414 190.078308 2642.302002 192.074326 3343.275879 195.185135 9889.392578 213.195908 152446.734375 213.216782 5276.821777 214.163849 2728.738281 214.179871 134457.375 231.113266 2806.475098 231.13028 9181.583984 231.15947 5586.176758 231.168579 16959.644531 231.206528 1739621.75 231.243759 10439.646484 231.254135 10449.701172 END IONS BEGIN IONS TITLE=CCMSLIB00016352925 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-8-6-5-7-11(13)12(15)16/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=UFAVVRLRBAPKRT-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352925 SCANS=9898 53.324928 1878.833252 57.07066 4466.407227 60.380451 1547.703369 65.206459 1737.702271 84.081383 199303.984375 84.085373 2500.994873 85.101807 31724.335938 86.015282 4052.717529 86.096947 9207.608398 92.552223 9519.400391 101.107628 2194.490479 102.091881 2605.602051 102.128197 23513.867188 107.22963 1963.054199 112.075859 2121.28125 114.102913 2986.987305 118.065323 17688.841797 126.12748 4262.438965 128.1436 5695.679199 129.102341 18826.402344 130.049805 6640.053711 130.06546 7009.008301 130.086258 454594.71875 132.081238 2542.126709 144.101685 1955.209473 147.076721 2148.003662 147.112671 57892.140625 162.050018 32847.152344 163.033844 2831.774902 163.053513 149611.59375 163.073563 3067.072754 172.132797 21572.003906 175.122833 4041.407959 186.184937 67815.203125 186.201614 3332.915039 190.05069 8801.441406 190.080414 2885.057129 213.196136 8379.144531 214.179733 7878.874512 231.131699 14811.540039 231.18782 20862.773438 231.206375 930702.4375 231.253098 5606.000488 END IONS BEGIN IONS TITLE=CCMSLIB00016352926 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-8-6-5-7-11(13)12(15)16/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=UFAVVRLRBAPKRT-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352926 SCANS=9899 63.296581 3331.574707 63.472969 2413.467285 70.727531 2378.486572 71.982697 11268.746094 84.081207 2900.361084 86.015587 19729.134766 92.552597 5141.011719 96.230179 2624.935791 104.502777 3053.633057 107.327957 2959.337646 134.057724 3753.750732 148.016479 3013.310059 152.068115 94617.757812 152.080658 3906.051025 152.348145 2712.583252 161.515091 2922.95752 169.09491 31071.333984 190.050369 3984.6875 207.183243 15247.09082 226.155167 2961.610352 235.178589 17972.802734 236.161285 6985.0625 253.134186 10574.867188 253.188324 2068470.25 253.230667 8865.051758 253.243637 14038.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016352927 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-11(12(15)16)7-5-6-8-13/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=RUZOMAVATAYJBS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352927 SCANS=9900 56.050461 107028.476562 57.07077 500917.09375 57.280048 40752.191406 57.791649 150581.359375 58.67308 43340.679688 70.066017 357449.1875 74.024628 57126.105469 78.094139 37725.222656 83.242142 50485.578125 84.044983 10846121.0 84.081383 235506.21875 84.085716 50121.953125 85.028793 276610.21875 85.052933 53722.550781 85.094193 66148.140625 85.101753 5459814.5 85.109222 67475.210938 86.096878 63178.585938 92.55101 113056.578125 101.071297 4392148.5 102.055367 980189.875 102.128098 999094.0625 129.065445 95699.578125 129.103027 124737.625 129.332535 51589.363281 130.018494 74702.3125 130.023483 227432.28125 130.029968 637387.25 130.034012 692804.75 130.049896 102009544.0 130.070572 656224.9375 130.076126 215626.8125 130.086243 1551111.875 130.096054 90933.367188 147.052689 161465.1875 147.057388 176776.015625 147.076263 26657048.0 147.108444 53176.328125 147.113663 60158.65625 148.060486 101207.960938 150.962921 63391.015625 168.137985 975600.9375 181.170029 210654.171875 185.164673 9048178.0 213.194611 99809.429688 214.143463 2558202.5 214.17955 296255.15625 231.095551 59865.824219 231.122757 507467.46875 231.17009 77645336.0 231.207367 1174198.125 231.218628 357655.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352928 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-11(12(15)16)7-5-6-8-13/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=RUZOMAVATAYJBS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352928 SCANS=9901 56.050549 3409.889404 57.068298 3436.710693 57.07069 17371.226562 57.80088 4757.574219 62.463211 1793.503662 65.185051 1996.87793 65.251244 2237.049316 70.065849 3844.08667 71.982773 2206.475586 75.897987 1992.57666 83.657341 2150.857422 84.070999 3533.749268 84.081413 787543.375 84.57489 2392.041504 85.065079 2778.021973 85.101768 192177.765625 86.015457 6629.935547 86.097054 19249.804688 92.551666 3218.415527 101.107697 11535.649414 102.091728 9333.314453 102.128059 50398.660156 111.092171 4061.729004 112.075958 16111.645508 118.065102 13552.578125 127.673866 2329.22583 129.102295 141736.828125 130.049667 10389.77832 130.065796 13159.751953 130.086288 1398623.125 130.106171 8634.749023 144.080948 3422.510254 147.076614 4014.615479 147.112732 297069.28125 162.049744 2514.300293 163.053986 15846.213867 163.064926 2816.895508 168.175049 17567.150391 172.133133 8533.385742 185.201065 31502.451172 189.630554 2605.274414 190.078308 2642.302002 192.074326 3343.275879 195.185135 9889.392578 213.195908 152446.734375 213.216782 5276.821777 214.163849 2728.738281 214.179871 134457.375 231.113266 2806.475098 231.13028 9181.583984 231.15947 5586.176758 231.168579 16959.644531 231.206528 1739621.75 231.243759 10439.646484 231.254135 10449.701172 END IONS BEGIN IONS TITLE=CCMSLIB00016352929 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-11(12(15)16)7-5-6-8-13/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=RUZOMAVATAYJBS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352929 SCANS=9902 53.324928 1878.833252 57.07066 4466.407227 60.380451 1547.703369 65.206459 1737.702271 84.081383 199303.984375 84.085373 2500.994873 85.101807 31724.335938 86.015282 4052.717529 86.096947 9207.608398 92.552223 9519.400391 101.107628 2194.490479 102.091881 2605.602051 102.128197 23513.867188 107.22963 1963.054199 112.075859 2121.28125 114.102913 2986.987305 118.065323 17688.841797 126.12748 4262.438965 128.1436 5695.679199 129.102341 18826.402344 130.049805 6640.053711 130.06546 7009.008301 130.086258 454594.71875 132.081238 2542.126709 144.101685 1955.209473 147.076721 2148.003662 147.112671 57892.140625 162.050018 32847.152344 163.033844 2831.774902 163.053513 149611.59375 163.073563 3067.072754 172.132797 21572.003906 175.122833 4041.407959 186.184937 67815.203125 186.201614 3332.915039 190.05069 8801.441406 190.080414 2885.057129 213.196136 8379.144531 214.179733 7878.874512 231.131699 14811.540039 231.18782 20862.773438 231.206375 930702.4375 231.253098 5606.000488 END IONS BEGIN IONS TITLE=CCMSLIB00016352930 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-4-9(2)10(3)14-11(12(15)16)7-5-6-8-13/h9-11,14H,4-8,13H2,1-3H3,(H,15,16) INCHIAUX=RUZOMAVATAYJBS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352930 SCANS=9903 63.296581 3331.574707 63.472969 2413.467285 70.727531 2378.486572 71.982697 11268.746094 84.081207 2900.361084 86.015587 19729.134766 92.552597 5141.011719 96.230179 2624.935791 104.502777 3053.633057 107.327957 2959.337646 134.057724 3753.750732 148.016479 3013.310059 152.068115 94617.757812 152.080658 3906.051025 152.348145 2712.583252 161.515091 2922.95752 169.09491 31071.333984 190.050369 3984.6875 207.183243 15247.09082 226.155167 2961.610352 235.178589 17972.802734 236.161285 6985.0625 253.134186 10574.867188 253.188324 2068470.25 253.230667 8865.051758 253.243637 14038.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016352931 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-5-8(2)9(3)12-10(11(13)14)6-7-15-4/h8-10,12H,5-7H2,1-4H3,(H,13,14)/t8?,9?,10-/m0/s1 INCHIAUX=BWKVMEUMVCGFLP-RTBKNWGFSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352931 SCANS=9904 53.688931 16615.490234 56.05035 284220.40625 57.070759 548217.125 57.073639 19855.792969 57.261181 12278.632812 58.537079 45054.046875 64.015762 13781.522461 73.011353 109487.265625 75.0271 16129.530273 85.101784 4995971.5 88.040154 38333.023438 90.026123 56038.84375 90.028374 36013.808594 90.037743 8963883.0 90.046928 56141.347656 90.049316 73754.9375 92.551353 59347.328125 100.021957 2680541.0 103.200996 16555.164062 105.070557 34169.546875 116.070679 98396.273438 118.032318 5648714.5 132.047775 6087274.5 133.031799 264136.1875 150.033447 84583.148438 150.038208 75922.664062 150.058273 15158445.0 150.077698 90065.859375 150.083313 112818.921875 174.116013 27662.460938 174.130966 625261.125 184.115433 120978.625 202.125443 18099.615234 216.141602 49641.664062 234.102356 107471.578125 234.112869 79826.0 234.152023 21011426.0 234.170181 307711.96875 234.189651 150161.625 234.200424 128911.1875 234.217194 98146.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352932 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-5-8(2)9(3)12-10(11(13)14)6-7-15-4/h8-10,12H,5-7H2,1-4H3,(H,13,14)/t8?,9?,10-/m0/s1 INCHIAUX=BWKVMEUMVCGFLP-RTBKNWGFSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352932 SCANS=9905 51.39481 128320.664062 53.593071 113935.390625 56.050369 2507878.25 56.053059 260938.453125 57.070702 1576053.875 58.537251 202671.3125 61.011391 1093798.0 74.024467 192270.734375 74.060867 213673.375 76.786957 150901.21875 82.926163 159041.828125 85.094223 257556.203125 85.101768 19051996.0 87.026932 515789.84375 92.552231 459437.15625 101.986427 167604.921875 102.055283 3387006.75 104.053223 35340444.0 114.689857 153984.203125 133.011017 474302.09375 133.031769 59456508.0 140.142487 192423.875 150.033112 760258.25 150.058258 94509784.0 188.146729 2999286.0 201.441544 191755.65625 215.997437 204579.375 234.10379 594312.125 234.151978 96569616.0 238.649384 198025.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016352933 PEPMASS=256.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-5-8(2)9(3)12-10(11(13)14)6-7-15-4/h8-10,12H,5-7H2,1-4H3,(H,13,14)/t8?,9?,10-/m0/s1 INCHIAUX=BWKVMEUMVCGFLP-RTBKNWGFSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352933 SCANS=9906 61.963779 3362.202148 62.406929 3319.193359 64.033127 6559.057617 65.958931 3198.95752 66.584648 3063.286133 67.4272 3345.372803 80.747307 3403.764648 91.054657 7982.321289 92.54847 7539.171387 92.554077 7576.368652 111.63089 3641.806885 112.087273 4224.274902 120.070824 4514.992188 121.064667 10607.444336 127.018944 32590.777344 127.04216 4759.675781 133.983307 4828.064453 138.066635 5070.196777 141.987671 5333.410645 155.013397 33047.339844 155.090958 4383.369141 156.07692 8949.616211 156.997787 3989.647949 166.638565 3869.084473 168.020142 8629.550781 172.039993 33573.058594 186.023788 4370.204102 188.146652 5667.10498 195.358475 3931.625 203.731445 3576.401367 210.128647 6746.915039 210.159485 4215.691406 238.123367 3957.575684 256.077942 18864.302734 256.089111 10980.005859 256.13385 2386810.75 256.177094 7682.893555 256.189728 17905.892578 256.224854 9011.519531 256.25882 4280.53418 256.270905 6280.76123 256.299103 62971.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016352934 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-4-8(2)9(3)13-10(11(14)15)6-5-7-12/h8-10,13H,4-7,12H2,1-3H3,(H,14,15) INCHIAUX=JROVNUZVORRANL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352934 SCANS=9907 55.76685 4656.394531 57.07074 30552.919922 57.31292 4803.991699 70.06588 966401.3125 71.982819 5319.980469 72.081543 139646.609375 73.078697 6679.592773 73.084839 77675.820312 76.995193 4807.940918 85.101768 312899.84375 85.709763 5971.629883 86.015373 18508.544922 87.092308 18887.958984 88.076378 9388.94043 92.550743 10977.495117 97.076553 35107.246094 98.06057 6794.496582 99.530258 5096.498047 102.122887 4683.703125 102.128113 303013.59375 102.134987 12571.959961 112.925468 6117.36377 115.086807 1573242.75 116.054176 14692.336914 116.070824 2564242.25 118.077637 5580.835449 118.086433 270373.625 118.094978 12911.357422 119.089828 299179.8125 129.09227 7830.931152 129.102234 335612.625 129.112015 8358.546875 130.105942 574796.625 133.061111 8120.324707 133.096985 29209.951172 144.102036 7473.938965 154.159195 31152.955078 157.097519 21278.488281 158.100861 74653.460938 166.633148 6986.771973 169.496292 5366.044434 171.18512 19502.947266 175.107635 121203.648438 176.065369 24013.386719 176.111237 384649.8125 199.180344 1554104.625 200.164352 1499049.625 217.190826 1356535.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352935 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-4-8(2)9(3)13-7-5-6-10(12)11(14)15/h8-10,13H,4-7,12H2,1-3H3,(H,14,15) INCHIAUX=IEPQDSAMCHHUFY-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352935 SCANS=9908 55.76685 4656.394531 57.07074 30552.919922 57.31292 4803.991699 70.06588 966401.3125 71.982819 5319.980469 72.081543 139646.609375 73.078697 6679.592773 73.084839 77675.820312 76.995193 4807.940918 85.101768 312899.84375 85.709763 5971.629883 86.015373 18508.544922 87.092308 18887.958984 88.076378 9388.94043 92.550743 10977.495117 97.076553 35107.246094 98.06057 6794.496582 99.530258 5096.498047 102.122887 4683.703125 102.128113 303013.59375 102.134987 12571.959961 112.925468 6117.36377 115.086807 1573242.75 116.054176 14692.336914 116.070824 2564242.25 118.077637 5580.835449 118.086433 270373.625 118.094978 12911.357422 119.089828 299179.8125 129.09227 7830.931152 129.102234 335612.625 129.112015 8358.546875 130.105942 574796.625 133.061111 8120.324707 133.096985 29209.951172 144.102036 7473.938965 154.159195 31152.955078 157.097519 21278.488281 158.100861 74653.460938 166.633148 6986.771973 169.496292 5366.044434 171.18512 19502.947266 175.107635 121203.648438 176.065369 24013.386719 176.111237 384649.8125 199.180344 1554104.625 200.164352 1499049.625 217.190826 1356535.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352936 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-4-11(2)12(3)16-14(15(17)18)10-13-8-6-5-7-9-13/h5-9,11-12,14,16H,4,10H2,1-3H3,(H,17,18) INCHIAUX=UXVXBQPXPVOZEG-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352936 SCANS=9909 51.322262 63531.453125 57.070782 551632.9375 57.696838 56960.214844 62.544121 87619.367188 74.024551 219449.734375 78.36924 53726.984375 85.101738 5250717.5 85.109291 90819.835938 85.53833 63659.378906 102.055168 327186.15625 103.054657 347607.5625 107.0495 219028.984375 120.058189 91220.601562 120.080902 31146310.0 120.098518 190347.09375 131.049103 1119953.25 137.386108 61210.269531 140.143265 153774.6875 149.026886 245988.46875 149.059631 1641853.25 158.117432 1070319.375 166.055801 376270.46875 166.086105 30899486.0 166.115158 220082.84375 175.190094 72178.59375 179.310516 68901.875 186.148666 669092.0 204.174667 763204.6875 232.136444 103927.453125 250.124496 111556.515625 250.149506 973064.5625 250.179718 23683878.0 250.233093 194999.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016352937 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-4-11(2)12(3)16-14(15(17)18)10-13-8-6-5-7-9-13/h5-9,11-12,14,16H,4,10H2,1-3H3,(H,17,18) INCHIAUX=UXVXBQPXPVOZEG-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352937 SCANS=9910 57.070831 854182.25 72.513313 139997.90625 85.101768 8832699.0 85.106033 87875.5625 91.054939 154467.46875 92.550789 837731.4375 99.486313 123224.867188 103.054573 508885.34375 107.049309 402236.0625 120.080948 50720800.0 126.36647 138722.390625 131.049026 1709353.125 149.059555 2495499.75 162.07135 142489.046875 166.086151 52824088.0 166.115356 340798.5 204.174942 1313286.625 250.179825 46955856.0 250.233047 417025.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016352938 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N1CCCC1C(=O)O INCHI=InChI=1S/C11H21NO2/c1-4-8(2)9(3)12-7-5-6-10(12)11(13)14/h8-10H,4-7H2,1-3H3,(H,13,14) INCHIAUX=ZDEKTGSMJIJBTJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352938 SCANS=9911 50.040581 135372.0 57.070789 487028.5625 58.999279 57578.921875 70.06588 6847535.5 70.068993 99672.265625 70.071518 99813.109375 70.117302 73472.484375 70.562508 52783.328125 75.926964 66020.976562 85.094238 79560.835938 85.101784 5489187.0 85.109413 96100.78125 92.552147 116790.273438 103.005119 60782.796875 114.054604 67622.914062 116.070847 37901820.0 116.087898 293857.40625 154.159195 620972.25 169.456619 62302.859375 200.114609 177879.453125 200.125992 345874.5 200.133484 308075.0 200.164383 60186264.0 200.194962 298355.21875 200.202988 479494.34375 200.236145 170101.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016352939 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N1CCCC1C(=O)O INCHI=InChI=1S/C11H21NO2/c1-4-8(2)9(3)12-7-5-6-10(12)11(13)14/h8-10H,4-7H2,1-3H3,(H,13,14) INCHIAUX=ZDEKTGSMJIJBTJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352939 SCANS=9912 50.040421 307630.09375 56.935879 85051.765625 57.068352 141813.0 57.070759 972937.6875 57.115219 90687.632812 57.408081 96797.523438 61.993149 109207.96875 66.155907 91187.070312 70.065872 12606801.0 70.069031 183841.765625 70.071487 165004.375 85.101761 10443877.0 85.109283 191449.0625 86.577568 120663.484375 92.549812 159422.6875 94.703209 98652.648438 96.614868 109769.921875 104.356621 84010.226562 114.055168 141388.328125 115.179337 106643.679688 116.070831 70157648.0 116.087807 485614.625 116.092468 206616.515625 118.031929 104319.367188 154.15921 969785.1875 164.67572 124965.914062 200.113281 371461.375 200.126053 660288.25 200.133286 538900.1875 200.164337 109964888.0 200.194305 656268.3125 200.202637 771554.375 200.21405 336656.5625 200.236206 197565.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016352940 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)7(3)10-8(5-11)9(12)13/h6-8,10-11H,4-5H2,1-3H3,(H,12,13) INCHIAUX=FJEWHTVWQPUHHM-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352940 SCANS=9913 50.613831 2954.056152 54.560032 3099.835938 57.070728 56575.261719 60.04211 10394.162109 60.045231 363537.90625 60.048409 8942.454102 63.74543 3318.592285 71.086288 8143.616699 71.331047 3651.080811 74.02462 3363.571045 74.060753 35496.566406 74.097282 4534.376465 83.085907 4462.482422 85.101761 651480.4375 88.039841 155008.984375 88.045341 6781.535156 90.05545 4756.379883 92.549942 6049.669434 96.321487 3631.30835 96.91819 3849.03125 102.055542 43046.167969 106.035187 14042.728516 106.050194 1890145.625 106.064957 11781.791016 106.073257 4896.13916 118.086227 6046.29541 120.065659 82608.96875 126.127808 19766.585938 130.085831 4085.124756 144.083679 7783.719238 144.101791 8395.915039 144.138123 48285.441406 166.526581 3649.775635 172.133026 50554.234375 190.088455 12668.307617 190.108093 8457.988281 190.143585 1044317.125 192.611038 3888.281006 206.793854 3734.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016352941 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C10H21NO3/c1-5-6(2)7(3)11-9(8(4)12)10(13)14/h6-9,11-12H,5H2,1-4H3,(H,13,14) INCHIAUX=DVIRGMFGVQNDRS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352941 SCANS=9914 53.270149 1359.4375 56.050049 5247.390625 57.070389 7169.681641 57.072899 1631.833862 57.260681 1463.786743 60.044899 2584.032715 63.491371 1626.201294 63.683998 1662.011841 74.060707 19223.361328 75.380142 1860.506958 80.948128 3619.506348 83.160942 2020.144653 85.101791 79061.664062 86.104538 6314.804199 87.108093 3529.998047 89.042107 2793.432373 90.037842 9253.704102 91.040703 3404.614746 92.033546 86508.84375 92.552261 7009.418945 98.169983 1856.309814 102.037453 17005.792969 102.055367 22682.462891 102.525017 1599.517944 118.031967 3941.907715 119.036133 8820.3125 119.09005 2066.385254 120.02813 112119.453125 120.036369 8052.089844 120.065681 91368.664062 120.078697 2571.069092 121.447273 1959.055664 121.966263 2268.884521 123.964256 2961.579102 130.086441 2461.979492 131.117569 2531.380615 145.030212 2290.496094 145.133148 3499.545654 158.0634 2716.778809 158.117096 2338.960205 158.153519 1873.477539 158.996231 7079.324219 159.121582 1967.373901 173.127365 6364.9375 176.111908 2247.991211 176.125916 11866.530273 186.115784 2134.020508 186.13118 24290.119141 204.103714 11497.274414 204.120789 62450.914062 204.144073 2181.830322 204.159042 55050.402344 204.176712 6089.586914 END IONS BEGIN IONS TITLE=CCMSLIB00016352942 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C10H21NO3/c1-5-6(2)7(3)11-9(8(4)12)10(13)14/h6-9,11-12H,5H2,1-4H3,(H,13,14) INCHIAUX=DVIRGMFGVQNDRS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352942 SCANS=9915 51.03915 141107.984375 53.602009 62830.976562 56.05035 1653332.625 57.034309 89924.796875 57.06813 120862.171875 57.07077 1519558.25 69.14077 70444.101562 70.978539 73954.085938 74.06076 15527130.0 84.045013 233172.328125 85.101768 17364250.0 89.763206 78981.960938 92.549278 174375.140625 92.554871 166120.015625 102.055351 18496960.0 120.047951 408247.6875 120.051888 388827.5625 120.065681 63183920.0 120.083763 372779.375 158.153656 577522.0 182.488647 92008.210938 186.148712 1308332.5 204.120575 226955.859375 204.128372 217036.140625 204.159271 41080860.0 216.690552 80125.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016352943 PEPMASS=226.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C10H21NO3/c1-5-6(2)7(3)11-9(8(4)12)10(13)14/h6-9,11-12H,5H2,1-4H3,(H,13,14) INCHIAUX=DVIRGMFGVQNDRS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352943 SCANS=9916 56.05019 2527.208008 57.408569 1610.470703 64.666168 2126.910645 72.320427 1830.639404 81.034073 2276.348877 81.199921 1742.219604 83.061043 5844.53418 90.03775 60544.691406 91.054733 23100.1875 92.552917 2450.129639 95.060806 4457.915039 97.013687 8065.379395 98.021606 3539.157227 105.069977 10312.8125 110.071632 33725.089844 110.280487 1996.460815 112.086906 5922.108887 118.032303 203129.75 118.038887 2036.607788 136.005035 2456.810547 142.047668 4273.351562 142.159225 2478.641846 144.334396 1973.322021 152.140991 7040.695801 156.076889 21586.007812 161.969604 4900.854492 164.104462 242198.609375 166.133499 13246.220703 170.092285 2792.892578 180.083206 3834.359131 180.133667 3524.192139 180.149368 67504.4375 182.115036 349614.0 182.149231 17693.939453 182.165573 3514.7771 193.157471 4821.28125 195.192139 2157.918457 200.12471 2516.775879 208.130539 100454.640625 208.150131 2984.734131 219.917068 2089.025635 226.092056 8111.029785 226.139603 361458.90625 226.252594 14119.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016352944 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H24N2O2/c1-4-11(2)12(3)19-16(17(20)21)9-13-10-18-15-8-6-5-7-14(13)15/h5-8,10-12,16,18-19H,4,9H2,1-3H3,(H,20,21) INCHIAUX=LXHCOAXPJAVTGR-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352944 SCANS=9917 50.967381 35409.128906 57.070831 268362.75 74.024384 1920081.125 77.039322 51266.84375 84.163834 53030.34375 85.101768 2956131.25 92.55024 100479.679688 96.384064 56519.910156 101.712601 47887.992188 102.055359 1715415.0 102.060417 30532.802734 102.128036 679839.5625 107.61187 48634.714844 115.054657 94107.695312 117.057503 64130.074219 118.065224 625604.4375 130.065704 108912.960938 132.060349 83040.710938 132.08078 16247942.0 142.064957 189117.609375 143.073044 163003.609375 144.044342 52884.878906 144.069153 50568.96875 144.080734 1925845.125 146.059921 10190604.0 158.117432 16942506.0 159.091278 634684.625 160.075699 178258.65625 160.132294 66880.578125 170.059921 587814.625 175.701859 57075.945312 185.745316 50825.355469 188.035522 259039.359375 188.042389 248661.171875 188.07045 38982784.0 188.098587 205100.984375 188.105499 280355.375 205.096924 2235135.5 205.116257 80999.515625 243.185455 383566.5 272.164307 373618.78125 289.190582 17505542.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352945 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H23NO3/c1-4-10(2)11(3)16-14(15(18)19)9-12-5-7-13(17)8-6-12/h5-8,10-11,14,16-17H,4,9H2,1-3H3,(H,18,19) INCHIAUX=YEKWYEOFXLMBQK-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352945 SCANS=9918 57.068619 14155.3125 57.07074 165852.796875 77.039093 18149.787109 81.116127 19157.53125 83.413193 18065.443359 85.101784 1337774.125 85.105957 14702.828125 91.054604 44644.1875 92.551727 54296.308594 95.049744 22986.349609 100.50058 19482.697266 102.128036 63496.140625 119.049202 369495.09375 120.383408 19580.701172 121.06485 25742.660156 123.035027 34521.894531 123.044151 780184.0 135.682358 17158.632812 136.075607 4351135.0 143.179123 21488.03125 146.764465 19928.056641 147.043961 753858.75 164.835037 19295.076172 165.05452 7445575.0 165.083069 46510.566406 182.048477 50132.316406 182.081055 6846428.0 182.114243 29215.441406 219.474686 21775.710938 220.168625 267551.53125 248.164185 51861.960938 266.174683 7745003.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352946 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H23NO3/c1-4-10(2)11(3)16-14(15(18)19)9-12-5-7-13(17)8-6-12/h5-8,10-11,14,16-17H,4,9H2,1-3H3,(H,18,19) INCHIAUX=YEKWYEOFXLMBQK-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352946 SCANS=9919 51.18449 105776.617188 57.068581 120282.0625 57.07077 1394518.375 58.733742 115491.796875 60.25288 127228.078125 66.54261 249358.109375 77.039703 238175.625 85.101784 16316995.0 85.106049 158236.21875 91.054802 479786.09375 92.553459 537137.375 95.049728 314918.5 102.128151 758658.4375 103.054916 229430.453125 107.04982 296340.46875 119.049271 5059115.5 121.065369 359297.5 123.034897 339542.40625 123.044159 10165044.0 123.053322 195456.21875 136.075607 55425092.0 147.04393 10164154.0 154.241989 124562.445312 165.054504 92046032.0 165.08284 492444.84375 165.091095 230712.421875 182.081055 82644920.0 182.113953 515818.28125 220.169342 3326336.0 266.11499 645873.0 266.174713 90236448.0 266.233124 670069.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016352947 PEPMASS=288.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H23NO3/c1-4-10(2)11(3)16-14(15(18)19)9-12-5-7-13(17)8-6-12/h5-8,10-11,14,16-17H,4,9H2,1-3H3,(H,18,19) INCHIAUX=YEKWYEOFXLMBQK-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352947 SCANS=9920 57.122169 3421.32251 70.065857 3437.263428 72.037437 11099.72168 72.168808 3771.295654 86.097069 3852.054199 92.551064 12653.071289 96.256973 3604.647217 99.31105 3892.565674 104.147522 4465.401367 116.070587 14794.480469 117.074333 5917.196777 124.087082 3896.069336 126.725563 4078.279053 130.085464 4182.383789 135.477524 4378.266113 136.075897 6652.398926 158.057404 20798.527344 159.041702 37474.9375 162.049637 7511.068848 167.691849 4111.406738 173.025909 6481.956543 181.107254 30613.986328 186.149612 10810.970703 187.036392 16239.273438 187.152176 17323.699219 187.180786 9418.725586 200.162872 7318.915527 201.167389 14109.021484 204.06308 91020.96875 220.170319 9987.27832 228.196838 5620.835938 242.150482 29491.242188 244.166382 7461.243164 247.063217 10518.648438 247.102615 269856.75 260.162445 15760.155273 270.146332 53016.78125 288.070007 9739.09668 288.090027 30989.478516 288.104126 21835.664062 288.156525 4703129.5 288.209778 33973.105469 288.221924 31738.080078 288.241913 9069.992188 288.271606 48519.261719 288.300781 12407.511719 306.165955 10641.444336 END IONS BEGIN IONS TITLE=CCMSLIB00016352948 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C11H23NO2/c1-6-8(4)9(5)12-10(7(2)3)11(13)14/h7-10,12H,6H2,1-5H3,(H,13,14) INCHIAUX=JJLURMFIVFHQLT-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352948 SCANS=9921 54.147141 127572.648438 56.050331 1924619.0 57.06813 239923.046875 57.070751 3150804.25 57.073151 85501.0625 63.72694 124880.320312 72.077408 234996.34375 72.081497 6507614.0 72.084602 153994.140625 73.011391 589283.0 75.026863 204740.984375 80.123154 149848.859375 85.101753 44177440.0 90.026192 575208.375 90.03772 68230112.0 92.550911 263041.5625 100.02195 467475.875 101.005867 507170.25 105.07814 156719.703125 118.014671 633475.375 118.032303 97615000.0 118.077507 308237.125 118.086372 11610383.0 131.088852 216048.25 156.174438 606508.875 174.130905 8322230.5 202.086914 355857.03125 202.125809 46606876.0 202.179947 10377892.0 202.194839 153683.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016352949 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C11H23NO2/c1-6-8(4)9(5)12-10(7(2)3)11(13)14/h7-10,12H,6H2,1-5H3,(H,13,14) INCHIAUX=JJLURMFIVFHQLT-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch1_P1_E11.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352949 SCANS=9922 55.055119 238154.765625 57.070751 1679126.875 71.48143 126711.203125 72.081497 24091182.0 85.101761 17702024.0 90.037773 502380.65625 92.547997 159757.65625 92.553169 351625.78125 106.270172 136920.078125 115.269882 151310.46875 118.032501 629687.25 118.080177 887380.9375 118.086433 43428652.0 118.104057 238095.921875 149.871338 133937.65625 156.174667 2408680.5 160.696411 146607.5625 168.019699 154604.9375 202.128204 381371.96875 202.179977 39650520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352950 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H21NO2/c1-4-10(2)11(3)15-13(14(16)17)12-8-6-5-7-9-12/h5-11,13,15H,4H2,1-3H3,(H,16,17) INCHIAUX=UVPHGWINPYPAQR-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352950 SCANS=9923 57.070751 805204.75 60.669319 40929.152344 75.620399 42559.203125 77.039482 116891.890625 79.054733 468518.625 85.101723 7241983.0 92.548042 102507.398438 92.554268 128946.109375 95.049294 76450.835938 97.683258 48848.652344 102.128021 230081.296875 103.06369 52131.433594 106.065399 5553574.5 107.049393 1785981.0 114.127937 161628.875 118.882339 69054.304688 135.022568 282959.40625 135.026855 221545.453125 135.043945 39814928.0 135.061005 238776.328125 135.065231 285259.5 135.071274 105101.796875 139.123413 53783.871094 152.045319 157671.390625 152.070435 27483598.0 153.055344 55917.460938 190.158768 760697.3125 236.164093 18366702.0 236.212891 148704.515625 238.954742 59511.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016352951 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H21NO2/c1-4-10(2)11(3)15-13(14(16)17)12-8-6-5-7-9-12/h5-11,13,15H,4H2,1-3H3,(H,16,17) INCHIAUX=UVPHGWINPYPAQR-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352951 SCANS=9924 57.070751 242352.0 58.065811 99499.867188 79.054832 90261.789062 85.101723 2559251.5 92.5504 87616.742188 102.127968 48032.667969 106.065392 1810540.75 106.076073 35802.527344 107.0494 520051.28125 114.127907 1391294.375 123.044029 534274.625 135.016296 38449.523438 135.04393 12021675.0 135.065216 91379.273438 152.070419 9792477.0 153.055099 50039.476562 169.424637 26590.462891 184.439697 29395.316406 190.158875 290197.96875 236.164062 7510520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352952 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H21NO2/c1-4-10(2)11(3)15-13(14(16)17)12-8-6-5-7-9-12/h5-11,13,15H,4H2,1-3H3,(H,16,17) INCHIAUX=UVPHGWINPYPAQR-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352952 SCANS=9925 53.60239 50874.675781 57.07074 878684.9375 57.377998 67436.578125 67.874931 73175.171875 77.039352 150544.125 79.054932 405679.46875 85.094276 104127.71875 85.101753 7294166.0 85.105827 70041.46875 92.549522 114098.703125 92.554581 99376.625 95.049362 81374.132812 102.128014 201189.109375 106.065422 5678502.5 107.049408 1841381.625 114.127983 418389.65625 123.043671 94783.515625 135.022522 298551.28125 135.027618 145801.96875 135.043976 38528192.0 135.065231 266424.84375 135.071304 118275.148438 152.045181 167425.9375 152.07048 27122524.0 153.053589 114032.273438 190.158661 803870.6875 203.890335 83891.164062 236.164185 17454586.0 236.213089 249305.671875 236.924637 76174.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016352953 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-4-9(2)10(3)16-12(15(19)20)7-11-5-6-14(18)13(8-11)17(21)22/h5-6,8-10,12,16,18H,4,7H2,1-3H3,(H,19,20)/t9?,10?,12-/m0/s1 INCHIAUX=HIGCJHFVRCVPPL-CBINBANVSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352953 SCANS=9926 51.215649 12300.521484 54.702599 14386.457031 57.07069 208002.859375 61.51511 12856.519531 62.753601 15933.506836 71.520302 12289.641602 75.978981 13366.892578 80.03286 15519.568359 85.101753 1875450.5 85.106102 18393.568359 92.552322 29645.830078 105.070122 58531.039062 106.073463 85091.96875 106.841476 18014.814453 107.076736 21571.929688 117.044571 32698.582031 122.096512 145193.203125 123.10009 150620.390625 124.103203 48184.914062 133.051895 14601.371094 136.039062 33979.972656 148.038864 43929.609375 164.034302 132806.75 168.028641 282279.5625 168.042252 20130.658203 173.453354 16723.980469 181.060532 5980059.0 184.51268 16721.916016 210.039413 774800.6875 210.059677 21756.845703 226.721939 16132.621094 227.065872 4209127.0 259.190857 15526.222656 265.154572 36520.308594 311.159454 2230156.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352954 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-4-9(2)10(3)16-12(15(19)20)7-11-5-6-14(18)13(8-11)17(21)22/h5-6,8-10,12,16,18H,4,7H2,1-3H3,(H,19,20)/t9?,10?,12-/m0/s1 INCHIAUX=HIGCJHFVRCVPPL-CBINBANVSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352954 SCANS=9927 56.765591 5934.13623 57.070728 120885.234375 71.718559 5429.996094 77.788254 6198.349609 81.480453 6295.499023 83.119362 7577.243164 85.101753 1101041.625 85.107277 8888.270508 85.357788 6383.956543 85.868607 5803.550781 92.553177 18673.109375 93.067513 6570.113281 103.057823 10317.548828 105.070396 11758.03125 117.045029 24949.460938 119.052597 15441.484375 122.096642 11783.507812 133.051651 7022.475586 135.05545 9376.787109 136.039429 24814.658203 144.080292 43853.777344 148.039108 25149.263672 163.050156 12121.374023 164.033966 73173.289062 168.028854 210338.25 181.02713 24164.568359 181.060516 3609605.25 182.045013 7704.724121 188.164383 34356.261719 210.018158 10889.469727 210.039398 462433.1875 212.503891 6120.528809 227.065857 2431897.0 265.154358 33401.878906 268.091614 12662.071289 295.307648 6504.191895 311.083527 11113.617188 311.159454 1340665.125 END IONS BEGIN IONS TITLE=CCMSLIB00016352955 PEPMASS=275.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C17H26N2O/c1-5-12(2)13(3)18-9-8-14-11-19-17-7-6-15(20-4)10-16(14)17/h6-7,10-13,18-19H,5,8-9H2,1-4H3 INCHIAUX=IEPIHPSVTKSIMX-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352955 SCANS=9928 51.060249 8462.108398 51.655899 10306.007812 55.887321 12833.816406 58.065922 134431.6875 78.343651 10582.94043 85.101677 132339.65625 92.54995 22713.347656 114.127907 2214631.75 130.065292 26714.951172 131.072159 14382.227539 132.065659 34408.699219 143.072632 28795.085938 144.081253 20925.914062 148.075378 115459.226562 159.067825 166017.0625 162.054993 29437.839844 162.091034 470554.25 174.059982 53247.058594 174.06694 63242.871094 174.091125 8941097.0 183.003632 13519.591797 230.763458 12375.93457 257.577087 11849.607422 270.542358 13712.736328 275.046539 18385.050781 275.211304 1844691.75 END IONS BEGIN IONS TITLE=CCMSLIB00016352956 PEPMASS=275.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C17H26N2O/c1-5-12(2)13(3)18-9-8-14-11-19-17-7-6-15(20-4)10-16(14)17/h6-7,10-13,18-19H,5,8-9H2,1-4H3 INCHIAUX=IEPIHPSVTKSIMX-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352956 SCANS=9929 51.448952 77431.96875 57.070759 143001.640625 58.063049 109694.585938 58.065979 2516837.75 65.139839 90260.617188 67.60775 86100.640625 85.101799 1934137.25 92.553139 274408.53125 114.127983 40084064.0 114.144302 239876.234375 130.065491 347362.09375 130.776703 130142.710938 131.072769 300454.71875 141.189651 107534.945312 143.072815 790711.9375 144.081161 242334.375 147.068054 133502.203125 148.075638 2510635.0 150.539825 106788.929688 159.067734 3059700.75 162.077301 262100.75 162.091187 8661801.0 174.091263 155604592.0 174.122589 948101.75 174.149384 175127.8125 197.348755 115566.015625 251.362473 99239.476562 275.211517 34189836.0 275.273254 274603.71875 293.219177 115931.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016352957 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCCNC(=N)N INCHI=InChI=1S/C11H26N4/c1-4-9(2)10(3)14-7-5-6-8-15-11(12)13/h9-10,14H,4-8H2,1-3H3,(H4,12,13,15) INCHIAUX=YUNAQJWHUXTQBN-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352957 SCANS=9930 53.80497 10609.714844 57.429001 13241.34082 60.056419 46431.46875 70.06617 19094.1875 70.123688 11053.039062 72.081482 1606673.75 83.428528 11401.056641 85.101753 134367.65625 92.552094 60827.839844 94.484947 13598.745117 97.076439 551912.5 112.167091 13290.316406 114.086273 77977.554688 114.102791 11722482.0 114.119637 67656.1875 114.127663 151484.234375 114.134491 23581.597656 128.14328 203263.640625 156.148651 39066.15625 156.17453 6024078.0 174.091537 52466.828125 186.626343 14304.55957 198.092819 20937.939453 198.196503 91522.09375 198.221268 54582.800781 215.143585 20308.470703 215.180084 43917.40625 215.222809 5055518.5 215.244354 163941.71875 215.266403 27701.34375 221.915833 14956.676758 END IONS BEGIN IONS TITLE=CCMSLIB00016352958 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(=N)NCCCCN INCHI=InChI=1S/C11H26N4/c1-4-9(2)10(3)15-11(13)14-8-6-5-7-12/h9-10H,4-8,12H2,1-3H3,(H3,13,14,15) INCHIAUX=XBEMOJWYWTYOGM-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352958 SCANS=9931 53.80497 10609.714844 57.429001 13241.34082 60.056419 46431.46875 70.06617 19094.1875 70.123688 11053.039062 72.081482 1606673.75 83.428528 11401.056641 85.101753 134367.65625 92.552094 60827.839844 94.484947 13598.745117 97.076439 551912.5 112.167091 13290.316406 114.086273 77977.554688 114.102791 11722482.0 114.119637 67656.1875 114.127663 151484.234375 114.134491 23581.597656 128.14328 203263.640625 156.148651 39066.15625 156.17453 6024078.0 174.091537 52466.828125 186.626343 14304.55957 198.092819 20937.939453 198.196503 91522.09375 198.221268 54582.800781 215.143585 20308.470703 215.180084 43917.40625 215.222809 5055518.5 215.244354 163941.71875 215.266403 27701.34375 221.915833 14956.676758 END IONS BEGIN IONS TITLE=CCMSLIB00016352959 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-4-7(2)8(3)14-11(13)15-18-6-5-9(12)10(16)17/h7-9H,4-6,12H2,1-3H3,(H,16,17)(H3,13,14,15)/t7?,8?,9-/m0/s1 INCHIAUX=GPANCTUFDIUPAN-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352959 SCANS=9932 56.05022 91203.992188 56.762981 7653.112793 57.070782 42513.804688 58.04068 52989.160156 58.619339 8913.142578 60.0564 27842.171875 64.222168 9170.969727 65.296898 23308.927734 68.417877 7773.74707 69.266747 8173.833984 72.045097 446486.71875 72.049141 20388.128906 74.024162 33146.652344 74.06089 64285.40625 76.044746 13427.491211 76.051208 887068.375 76.054657 8900.664062 85.101707 256556.96875 88.025757 10716.425781 90.345123 9682.958984 92.550072 19462.404297 102.055313 275309.0 106.061348 12507.258789 113.043373 11253.895508 114.066353 31406.259766 116.081993 309624.96875 116.090408 11493.520508 118.050034 4028425.0 118.0672 25517.685547 120.065491 70224.953125 131.092834 75913.492188 132.076538 36860.273438 135.076355 28147.433594 140.143219 4232587.0 140.165604 29450.355469 142.061325 21484.072266 146.081146 19149.921875 159.087326 104666.328125 160.020508 15877.636719 160.043732 90086.601562 160.050095 55596.714844 160.071487 12358282.0 160.098999 85688.070312 168.138046 11280.433594 177.097992 1202496.625 186.148666 926841.375 202.143356 41766.183594 204.15947 19752.673828 215.18689 72687.125 219.169586 12530.21582 220.0392 12627.427734 243.181641 45311.042969 261.101624 14320.456055 261.134033 56520.914062 261.145111 31400.34375 261.191742 7070427.0 261.237579 47354.074219 261.24884 55561.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016352960 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-4-7(2)8(3)14-11(13)15-18-6-5-9(12)10(16)17/h7-9H,4-6,12H2,1-3H3,(H,16,17)(H3,13,14,15)/t7?,8?,9-/m0/s1 INCHIAUX=GPANCTUFDIUPAN-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352960 SCANS=9933 50.315331 1912.169312 54.188599 1688.076782 61.687061 2314.279297 62.284729 1757.781616 65.011917 2509.637695 71.982628 9494.402344 81.030182 2691.437744 85.019073 16151.277344 90.977142 24033.927734 92.552963 2586.635498 96.04216 7475.07373 98.032799 17143.269531 108.053093 3921.791504 109.657951 2215.484375 110.021271 14217.12207 111.509941 2112.461182 123.005753 4846.338867 124.073502 7114.36084 134.032272 21718.023438 135.016769 2459.093994 140.031555 145252.859375 140.142624 2938.293213 145.165543 2264.855713 152.042786 44347.511719 153.074417 2638.35376 154.058517 3305.953613 158.963593 6872.36377 164.04245 6417.929688 178.307938 2143.858398 179.010025 2129.0 181.107269 3330.917236 182.053375 319075.34375 190.120331 6708.267578 199.080246 7861.665527 207.956772 12367.475586 208.130554 18363.125 220.9935 2990.017822 223.140991 12085.722656 224.124924 2633.671631 237.166489 4343.725098 239.183594 10940.683594 243.347214 2435.354004 265.162567 14206.821289 268.388397 2480.714844 283.173462 736147.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352961 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-4-7(2)8(3)14-9(10(16)17)5-6-18-15-11(12)13/h7-9,14H,4-6H2,1-3H3,(H,16,17)(H4,12,13,15)/t7?,8?,9-/m0/s1 INCHIAUX=SPDOPKFGMLCCSN-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352961 SCANS=9934 56.05022 91203.992188 56.762981 7653.112793 57.070782 42513.804688 58.04068 52989.160156 58.619339 8913.142578 60.0564 27842.171875 64.222168 9170.969727 65.296898 23308.927734 68.417877 7773.74707 69.266747 8173.833984 72.045097 446486.71875 72.049141 20388.128906 74.024162 33146.652344 74.06089 64285.40625 76.044746 13427.491211 76.051208 887068.375 76.054657 8900.664062 85.101707 256556.96875 88.025757 10716.425781 90.345123 9682.958984 92.550072 19462.404297 102.055313 275309.0 106.061348 12507.258789 113.043373 11253.895508 114.066353 31406.259766 116.081993 309624.96875 116.090408 11493.520508 118.050034 4028425.0 118.0672 25517.685547 120.065491 70224.953125 131.092834 75913.492188 132.076538 36860.273438 135.076355 28147.433594 140.143219 4232587.0 140.165604 29450.355469 142.061325 21484.072266 146.081146 19149.921875 159.087326 104666.328125 160.020508 15877.636719 160.043732 90086.601562 160.050095 55596.714844 160.071487 12358282.0 160.098999 85688.070312 168.138046 11280.433594 177.097992 1202496.625 186.148666 926841.375 202.143356 41766.183594 204.15947 19752.673828 215.18689 72687.125 219.169586 12530.21582 220.0392 12627.427734 243.181641 45311.042969 261.101624 14320.456055 261.134033 56520.914062 261.145111 31400.34375 261.191742 7070427.0 261.237579 47354.074219 261.24884 55561.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016352962 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-4-7(2)8(3)14-9(10(16)17)5-6-18-15-11(12)13/h7-9,14H,4-6H2,1-3H3,(H,16,17)(H4,12,13,15)/t7?,8?,9-/m0/s1 INCHIAUX=SPDOPKFGMLCCSN-HACHORDNSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352962 SCANS=9935 50.315331 1912.169312 54.188599 1688.076782 61.687061 2314.279297 62.284729 1757.781616 65.011917 2509.637695 71.982628 9494.402344 81.030182 2691.437744 85.019073 16151.277344 90.977142 24033.927734 92.552963 2586.635498 96.04216 7475.07373 98.032799 17143.269531 108.053093 3921.791504 109.657951 2215.484375 110.021271 14217.12207 111.509941 2112.461182 123.005753 4846.338867 124.073502 7114.36084 134.032272 21718.023438 135.016769 2459.093994 140.031555 145252.859375 140.142624 2938.293213 145.165543 2264.855713 152.042786 44347.511719 153.074417 2638.35376 154.058517 3305.953613 158.963593 6872.36377 164.04245 6417.929688 178.307938 2143.858398 179.010025 2129.0 181.107269 3330.917236 182.053375 319075.34375 190.120331 6708.267578 199.080246 7861.665527 207.956772 12367.475586 208.130554 18363.125 220.9935 2990.017822 223.140991 12085.722656 224.124924 2633.671631 237.166489 4343.725098 239.183594 10940.683594 243.347214 2435.354004 265.162567 14206.821289 268.388397 2480.714844 283.173462 736147.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352963 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C14H23NO2/c1-4-10(2)11(3)15-8-7-12-5-6-13(16)14(17)9-12/h5-6,9-11,15-17H,4,7-8H2,1-3H3 INCHIAUX=IHRRXJKNNCVENI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352963 SCANS=9936 57.070728 447200.09375 58.06591 78606.523438 59.544121 93089.710938 60.153149 33999.027344 65.039673 78138.40625 66.793343 39735.546875 83.061127 40182.226562 85.094078 57532.691406 85.101723 3772280.75 85.105957 62563.425781 91.054718 687043.3125 92.553253 100996.742188 95.060783 79708.375 102.128082 1751463.375 102.134888 98442.023438 109.065033 104256.007812 112.086906 124474.335938 114.127831 912038.125 114.135719 50603.285156 115.355766 46969.796875 119.049301 791228.6875 135.043381 55322.109375 136.04715 151102.890625 137.018936 78787.578125 137.037506 303526.5625 137.042526 237182.578125 137.05957 56458044.0 137.081497 382223.125 137.093613 71758.328125 137.106079 83063.734375 152.070633 85308.4375 154.086075 8319247.5 210.219849 42765.292969 211.522552 49230.378906 221.15303 191292.6875 235.56369 44951.144531 238.129959 324250.75 238.139648 259424.578125 238.179779 44717152.0 238.228729 664857.0 238.258728 76142.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016352964 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C14H23NO2/c1-4-10(2)11(3)15-8-7-12-5-6-13(16)14(17)9-12/h5-6,9-11,15-17H,4,7-8H2,1-3H3 INCHIAUX=IHRRXJKNNCVENI-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352964 SCANS=9937 51.964901 22796.576172 57.070679 239399.28125 58.06599 261780.640625 59.544159 31832.216797 59.556019 68160.09375 60.234268 27656.431641 67.024132 29407.060547 71.086304 190511.203125 82.053833 66796.945312 83.060951 2679778.75 83.065002 48310.109375 85.101753 1486244.25 85.105782 18572.041016 85.974129 30177.490234 91.05471 337344.3125 91.133743 27700.097656 92.550438 74656.34375 95.060799 5284497.5 102.128098 661498.625 109.143723 29278.238281 110.071564 66266.210938 112.087151 6633342.5 112.984131 27156.544922 114.127983 344792.0 117.03653 29681.410156 119.049332 297490.96875 135.043945 75965.570312 136.047852 169698.75 137.031464 59931.796875 137.05957 22297586.0 137.081619 128132.84375 137.087585 38071.832031 139.544174 30903.587891 144.1745 190642.65625 152.070923 55146.808594 153.073654 114356.71875 154.076355 137982.21875 154.086105 3200689.0 154.099426 32756.21875 156.163971 28557.869141 156.17453 1245365.25 161.353302 31320.068359 161.961563 41857.152344 221.153137 64238.453125 236.212463 193076.671875 238.130066 109935.882812 238.140793 128456.40625 238.150955 58383.300781 238.179886 17246814.0 238.197632 393781.4375 238.227356 32187644.0 238.266464 111788.171875 238.277939 193936.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016352965 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-8(2)9(3)11-7-5-6-10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=NBAGDFQDCIVRFX-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352965 SCANS=9938 52.0289 72116.695312 57.070671 653903.125 59.274651 89171.78125 65.902061 83424.554688 69.034187 386401.65625 85.10173 6822610.0 86.05275 122433.257812 86.060562 6031765.5 86.097519 95559.421875 87.038963 138699.046875 87.044548 8687620.0 92.550537 147064.28125 102.12751 142275.28125 104.070892 16209605.0 109.937798 89482.625 112.656387 85514.429688 122.655487 106790.382812 164.241364 102123.367188 188.128708 346146.0 188.1642 52517948.0 199.567978 93427.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016352966 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-8(2)9(3)11-7-5-6-10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=NBAGDFQDCIVRFX-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352966 SCANS=9939 57.070721 2601561.75 57.929371 204415.65625 69.034203 1445307.0 81.185272 210870.609375 85.101761 25664732.0 86.052879 371392.65625 86.0606 21830146.0 86.068237 377165.625 86.097122 814883.1875 87.044594 29675298.0 92.550629 769690.1875 102.128304 783581.0 104.070953 57064996.0 132.101807 334441.9375 142.158844 370965.59375 188.164322 169102832.0 188.198883 838566.875 192.465485 284463.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016352967 PEPMASS=210.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-4-8(2)9(3)11-7-5-6-10(12)13/h8-9,11H,4-7H2,1-3H3,(H,12,13) INCHIAUX=NBAGDFQDCIVRFX-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352967 SCANS=9940 62.434582 2189.697021 64.752983 2584.432861 72.859451 2342.633545 83.060913 5640.755371 89.688629 3088.093994 91.054611 3503.212646 92.549171 5380.526367 92.554169 4055.179688 93.794594 2714.395508 95.06086 9292.673828 105.07019 11079.348633 109.026268 489660.15625 112.087158 7061.592773 114.72142 2905.300049 123.071053 3127.901855 126.06633 8553.992188 127.036598 11463.84375 134.016144 2467.476807 134.598923 2863.218018 135.043045 2693.662598 136.973419 2525.128418 137.059433 38699.464844 138.102234 14247.038086 148.111816 4016.365479 151.075317 39618.417969 168.149414 5809.439941 189.900345 2927.452637 192.135574 45715.714844 192.150192 4678.618164 210.146179 726769.75 210.195297 41623.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016352968 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-9(2)10(3)13-6-5-11-7-12-8-14-11/h7-10,13H,4-6H2,1-3H3,(H,12,14) INCHIAUX=HJGKPHIZZKUELP-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352968 SCANS=9941 57.07077 532716.0625 58.065979 368221.15625 65.955978 183011.953125 67.227386 170071.875 75.762733 156392.96875 82.053307 367519.0625 83.060944 14028695.0 83.065041 276270.03125 85.101723 4646633.0 92.550507 414371.53125 95.060783 33819616.0 102.127968 712423.75 103.397537 185340.21875 109.384338 194282.46875 110.07164 214972.5625 110.69664 175694.609375 112.087128 90206384.0 112.102921 610310.0 114.127953 6938272.5 114.135948 372252.09375 138.382477 191503.734375 142.958282 191949.28125 165.728073 176964.625 194.165009 1285307.0 196.132339 627114.8125 196.142914 1696668.75 196.150574 826888.0625 196.180603 240978624.0 196.21019 1907234.75 196.217651 1715099.75 196.228775 535709.0 196.250168 329528.75 202.692383 171501.21875 218.606186 193361.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016352969 PEPMASS=196.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-9(2)10(3)13-6-5-11-7-12-8-14-11/h7-10,13H,4-6H2,1-3H3,(H,12,14) INCHIAUX=HJGKPHIZZKUELP-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352969 SCANS=9942 51.28709 1382.52478 57.085121 1461.752686 61.623741 1366.615479 64.778587 1636.666138 84.056107 20381.75 84.400597 1797.622437 85.07637 5303.976074 92.55085 2183.290527 94.115257 1732.141357 110.071663 2253.164307 112.087173 94840.8125 112.093712 1661.057495 112.11232 9615.961914 114.127731 2075.768066 123.092079 9938.330078 125.10733 3502.642822 137.106644 8592.569336 152.107483 4058.146729 158.931442 1837.98999 196.133179 18922.457031 196.180695 623965.625 END IONS BEGIN IONS TITLE=CCMSLIB00016352970 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-9(2)10(3)13-6-5-11-7-12-8-14-11/h7-10,13H,4-6H2,1-3H3,(H,12,14) INCHIAUX=HJGKPHIZZKUELP-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352970 SCANS=9943 57.070679 271721.40625 57.182598 81819.453125 58.065948 117410.703125 61.65498 73808.46875 79.631752 79781.335938 82.049423 84399.023438 82.053673 222115.015625 83.060944 5267628.5 85.101723 1964343.625 92.54969 234265.515625 95.060791 14711307.0 102.127876 232838.703125 107.445183 107944.109375 112.087143 35395720.0 112.102997 247119.5625 114.120277 126100.710938 114.127953 2393585.5 125.615639 102590.007812 133.171234 88454.0625 157.281998 94512.328125 194.164642 450591.6875 196.122253 154723.234375 196.14296 566760.9375 196.150543 330640.25 196.180618 85996488.0 196.210434 609245.25 196.217896 705675.5625 196.228455 202664.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352971 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-4-9(2)10(3)13-6-5-11-7-12-8-14-11/h7-10,13H,4-6H2,1-3H3,(H,12,14) INCHIAUX=HJGKPHIZZKUELP-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352971 SCANS=9944 50.670891 40139.925781 57.07074 329651.3125 57.08836 54294.601562 58.065948 164284.5625 60.08139 61126.269531 68.050423 84981.3125 73.036537 48498.390625 82.048714 89755.023438 82.053902 244859.4375 83.060966 6722312.5 83.065018 100364.6875 85.096519 102148.3125 85.101723 2470448.5 92.548569 127169.375 92.554619 97443.546875 95.060822 16882138.0 95.073196 82294.109375 95.212097 53594.335938 95.750969 50910.773438 102.128036 263158.59375 110.071457 87518.445312 112.070732 262047.703125 112.074493 217789.015625 112.087181 42835056.0 112.103447 251503.34375 112.112556 88053.023438 112.12159 74542.242188 114.127922 3325939.25 119.049316 110244.9375 134.766708 50050.34375 137.059586 2647960.0 137.070099 121417.960938 140.037048 88000.414062 143.601608 53380.804688 152.14299 54589.996094 175.269135 62414.402344 179.152802 54432.722656 194.165192 538959.75 196.111145 120652.78125 196.132568 1065821.75 196.14209 664535.5 196.150879 492028.40625 196.180679 105096352.0 196.210587 684051.5 196.217896 782040.6875 196.229446 267372.84375 196.239548 188330.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016352972 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-4-9(2)10(3)17-13(15)16-8-6-5-7-11(14)12(18)19/h9-11H,4-8,14H2,1-3H3,(H,18,19)(H3,15,16,17)/t9?,10?,11-/m0/s1 INCHIAUX=UYDASNPNQAAWEJ-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352972 SCANS=9945 51.078281 2023.696777 52.753578 1639.096924 55.854408 2140.534668 60.998531 2078.787842 63.283939 2010.42041 68.306358 2055.91748 82.371483 2216.501709 84.076286 3603.538818 84.081337 88112.703125 84.696831 2159.986084 85.065163 5501.708496 85.101677 11486.709961 86.097 57875.132812 92.548561 4428.67627 92.554482 6262.911621 100.616287 2159.809326 101.095047 3127.166992 102.091599 3694.531738 102.128632 2396.811279 111.091766 14666.863281 112.07605 10002.693359 126.102631 67344.804688 127.086639 18150.460938 128.104019 2720.102295 128.118256 122037.0625 128.125732 2282.072754 129.102219 43228.957031 130.086227 57990.769531 136.086761 7708.214355 142.158844 2721.818848 144.081879 3064.647217 144.113022 534814.875 145.144669 6974.886719 148.003738 22013.726562 152.144211 2538.502441 154.097321 24659.251953 155.081436 7411.87793 160.071732 8600.913086 168.173889 3048.780273 170.190048 27423.869141 172.096634 1977.907715 172.107697 77878.023438 187.217285 3174.213135 188.126297 9376.583984 189.134232 33024.300781 202.119125 2212.002197 210.196777 4170.656738 210.958679 2764.501953 212.210754 10689.734375 213.195602 49255.410156 214.179352 11760.243164 229.237869 32063.585938 230.228821 3012.667969 231.207626 10902.111328 232.097595 66767.289062 237.206528 6651.665527 254.787872 2611.952881 255.217911 4699.23877 256.201172 40396.09375 273.089691 8726.417969 273.227997 1156685.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352973 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-4-9(2)10(3)17-13(15)16-8-6-5-7-11(14)12(18)19/h9-11H,4-8,14H2,1-3H3,(H,18,19)(H3,15,16,17)/t9?,10?,11-/m0/s1 INCHIAUX=UYDASNPNQAAWEJ-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352973 SCANS=9946 54.28133 2097.748535 61.820049 2552.636719 61.845928 2308.399414 65.011627 4730.552734 73.80117 5418.5 75.172653 2362.498291 88.978447 4306.780273 90.977127 262830.25 90.981857 3481.418457 90.985474 4779.289062 92.549713 3381.630127 92.554527 2726.405029 106.063202 22084.763672 119.08535 3777.235107 120.081039 2895.74707 126.102013 3228.831299 128.070877 3547.534424 148.033859 4456.763672 148.084518 4402.782227 149.068588 35746.09375 150.10022 26983.578125 151.084381 5614.784668 152.068283 23185.480469 158.963898 218531.234375 159.478256 2507.518555 160.07489 3286.252441 166.094894 557623.1875 174.091171 6803.116699 176.063065 7493.583008 176.079224 630222.5 177.06308 21774.404297 180.101776 4344.255859 193.10582 18756.386719 194.089798 60942.453125 207.183304 11305.988281 209.100861 5367.139648 211.096024 6482.865723 211.116211 146402.4375 217.105713 3837.898926 226.951141 54413.957031 227.051224 5005.503418 232.175797 3395.996826 235.177505 14041.204102 236.162109 21465.408203 249.204498 131095.984375 251.220215 17829.830078 253.18811 22347.964844 254.08049 4188.039551 259.189575 15982.192383 277.16861 5651.882324 277.199585 116490.0625 277.222565 2451.772949 278.18335 49538.765625 295.081665 3952.13501 295.140289 23285.908203 295.156464 10887.439453 295.20993 2892049.0 295.27948 17925.757812 295.318726 3250.077393 313.37262 3106.38623 END IONS BEGIN IONS TITLE=CCMSLIB00016352974 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-4-9(2)10(3)17-11(12(18)19)7-5-6-8-16-13(14)15/h9-11,17H,4-8H2,1-3H3,(H,18,19)(H4,14,15,16)/t9?,10?,11-/m0/s1 INCHIAUX=JYTDDLWTSKTVNA-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352974 SCANS=9947 51.078281 2023.696777 52.753578 1639.096924 55.854408 2140.534668 60.998531 2078.787842 63.283939 2010.42041 68.306358 2055.91748 82.371483 2216.501709 84.076286 3603.538818 84.081337 88112.703125 84.696831 2159.986084 85.065163 5501.708496 85.101677 11486.709961 86.097 57875.132812 92.548561 4428.67627 92.554482 6262.911621 100.616287 2159.809326 101.095047 3127.166992 102.091599 3694.531738 102.128632 2396.811279 111.091766 14666.863281 112.07605 10002.693359 126.102631 67344.804688 127.086639 18150.460938 128.104019 2720.102295 128.118256 122037.0625 128.125732 2282.072754 129.102219 43228.957031 130.086227 57990.769531 136.086761 7708.214355 142.158844 2721.818848 144.081879 3064.647217 144.113022 534814.875 145.144669 6974.886719 148.003738 22013.726562 152.144211 2538.502441 154.097321 24659.251953 155.081436 7411.87793 160.071732 8600.913086 168.173889 3048.780273 170.190048 27423.869141 172.096634 1977.907715 172.107697 77878.023438 187.217285 3174.213135 188.126297 9376.583984 189.134232 33024.300781 202.119125 2212.002197 210.196777 4170.656738 210.958679 2764.501953 212.210754 10689.734375 213.195602 49255.410156 214.179352 11760.243164 229.237869 32063.585938 230.228821 3012.667969 231.207626 10902.111328 232.097595 66767.289062 237.206528 6651.665527 254.787872 2611.952881 255.217911 4699.23877 256.201172 40396.09375 273.089691 8726.417969 273.227997 1156685.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352975 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_3-Methyl-2-pentanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-4-9(2)10(3)17-11(12(18)19)7-5-6-8-16-13(14)15/h9-11,17H,4-8H2,1-3H3,(H,18,19)(H4,14,15,16)/t9?,10?,11-/m0/s1 INCHIAUX=JYTDDLWTSKTVNA-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352975 SCANS=9948 54.28133 2097.748535 61.820049 2552.636719 61.845928 2308.399414 65.011627 4730.552734 73.80117 5418.5 75.172653 2362.498291 88.978447 4306.780273 90.977127 262830.25 90.981857 3481.418457 90.985474 4779.289062 92.549713 3381.630127 92.554527 2726.405029 106.063202 22084.763672 119.08535 3777.235107 120.081039 2895.74707 126.102013 3228.831299 128.070877 3547.534424 148.033859 4456.763672 148.084518 4402.782227 149.068588 35746.09375 150.10022 26983.578125 151.084381 5614.784668 152.068283 23185.480469 158.963898 218531.234375 159.478256 2507.518555 160.07489 3286.252441 166.094894 557623.1875 174.091171 6803.116699 176.063065 7493.583008 176.079224 630222.5 177.06308 21774.404297 180.101776 4344.255859 193.10582 18756.386719 194.089798 60942.453125 207.183304 11305.988281 209.100861 5367.139648 211.096024 6482.865723 211.116211 146402.4375 217.105713 3837.898926 226.951141 54413.957031 227.051224 5005.503418 232.175797 3395.996826 235.177505 14041.204102 236.162109 21465.408203 249.204498 131095.984375 251.220215 17829.830078 253.18811 22347.964844 254.08049 4188.039551 259.189575 15982.192383 277.16861 5651.882324 277.199585 116490.0625 277.222565 2451.772949 278.18335 49538.765625 295.081665 3952.13501 295.140289 23285.908203 295.156464 10887.439453 295.20993 2892049.0 295.27948 17925.757812 295.318726 3250.077393 313.37262 3106.38623 END IONS BEGIN IONS TITLE=CCMSLIB00016352976 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H21NO3/c1-4-7(2)8(3)12-6-9(13)5-10(12)11(14)15/h7-10,13H,4-6H2,1-3H3,(H,14,15) INCHIAUX=KGSXHXJBUCYAKQ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352976 SCANS=9949 56.46883 5574.538574 57.070301 29864.517578 68.050232 52819.621094 72.081497 114279.851562 73.084824 49763.023438 77.387741 6108.42041 78.041901 6671.065918 81.033867 30897.306641 83.056297 8482.503906 83.060921 113651.75 85.101753 417278.34375 86.0606 647696.75 86.068222 12086.050781 86.104912 8784.850586 92.553726 11413.510742 95.060852 42985.191406 97.076134 28226.310547 98.079674 15387.792969 105.070168 53225.992188 114.055069 60131.699219 114.102798 653509.6875 114.109077 5616.066406 114.127769 19501.630859 115.099617 70230.757812 115.106308 515164.25 115.112106 5663.637207 115.131378 19041.958984 117.396317 6787.505859 120.02359 7177.686523 123.054802 7289.961426 128.143326 25708.244141 129.146866 24893.408203 130.049683 11444.375977 132.045074 24897.523438 132.049301 22505.271484 132.065491 3668139.5 132.086136 23535.6875 132.102386 10695.679688 134.096436 65159.34375 148.034683 22326.048828 156.174576 104835.625 156.83812 7739.831543 157.17807 527637.1875 157.191574 8511.932617 169.856949 7593.447266 170.154037 11475.428711 187.115448 8936.507812 199.225418 13559.709961 202.108704 9411.881836 216.068176 7095.489746 216.105255 12385.665039 216.116837 22820.050781 216.160049 3089458.5 216.226288 479146.21875 216.251083 20742.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016352977 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H21NO3/c1-4-7(2)8(3)12-6-9(13)5-10(12)11(14)15/h7-10,13H,4-6H2,1-3H3,(H,14,15) INCHIAUX=KGSXHXJBUCYAKQ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352977 SCANS=9950 50.794239 4812.583496 54.048168 6708.251953 57.07074 102262.71875 64.607689 5547.638672 68.050041 22518.667969 69.070396 6062.625 82.892632 6075.245117 83.060898 8571.172852 85.101753 1156416.375 85.105904 11525.243164 85.107277 8023.32373 86.060623 212896.71875 86.096977 2580168.75 86.101173 31555.441406 86.107513 16716.677734 92.553513 17077.169922 110.241013 6526.121582 114.054977 16152.640625 114.127998 27536.71875 115.131538 18517.449219 128.143372 22391.253906 129.146683 32389.267578 132.056778 18096.939453 132.065491 1076806.375 132.081619 28110.544922 132.093262 40260.164062 132.101837 3632394.0 133.215073 6902.96875 135.157791 6240.085938 149.168564 6961.566406 158.461517 6730.742676 170.19014 152112.96875 175.095062 29544.929688 216.141022 35824.851562 216.160812 977598.625 216.195419 2904856.5 216.252625 35107.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352978 PEPMASS=216.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H21NO3/c1-4-7(2)8(3)12-6-9(13)5-10(12)11(14)15/h7-10,13H,4-6H2,1-3H3,(H,14,15) INCHIAUX=KGSXHXJBUCYAKQ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352978 SCANS=9951 51.21862 21104.279297 51.651619 19050.347656 54.04829 43722.5 57.070721 488255.1875 57.073311 49820.210938 57.91048 24621.435547 62.186901 22024.753906 62.228889 23522.253906 62.262691 22701.878906 68.050369 57692.578125 85.101761 5369464.5 86.060738 408217.78125 86.086197 89333.679688 86.096977 12220454.0 86.107964 84885.140625 92.552681 34514.480469 105.969353 25250.535156 113.674988 25096.705078 114.054962 31835.513672 125.554657 25091.570312 132.065567 2570400.75 132.074097 77550.765625 132.081329 118453.179688 132.101868 18987298.0 132.122833 104836.695312 132.128128 42434.457031 170.190018 723390.8125 216.141479 58174.964844 216.162445 2406403.0 216.195526 15341337.0 216.228867 84727.960938 216.238953 92390.875 END IONS BEGIN IONS TITLE=CCMSLIB00016352979 PEPMASS=282.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C15H23NO4/c1-4-9(2)10(3)16-12(15(19)20)7-11-5-6-13(17)14(18)8-11/h5-6,8-10,12,16-18H,4,7H2,1-3H3,(H,19,20) INCHIAUX=WDWSTEUCOXBGOL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352979 SCANS=9952 54.424511 22421.880859 57.070751 209372.609375 58.49123 23041.027344 82.519363 27911.332031 85.101753 2296065.25 85.106209 24751.857422 89.008377 23720.525391 91.055283 28498.195312 92.552071 50254.90625 102.128014 91725.265625 103.802467 28563.675781 107.049591 68849.71875 111.044258 91798.992188 115.68924 31274.646484 135.043976 1551489.125 135.05452 61712.917969 137.05954 119960.140625 139.038834 2841713.0 152.045349 44242.589844 152.07048 10417987.0 158.117157 76175.523438 163.038803 867662.1875 181.016266 70397.976562 181.049301 10362477.0 181.082794 84579.671875 198.037659 92534.039062 198.075897 11885713.0 198.113861 76152.609375 205.558258 26789.84375 227.973221 27466.357422 236.164139 499617.53125 265.143372 35099.71875 282.169556 13166937.0 282.233429 81999.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016352980 PEPMASS=304.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C15H23NO4/c1-4-9(2)10(3)16-12(15(19)20)7-11-5-6-13(17)14(18)8-11/h5-6,8-10,12,16-18H,4,7H2,1-3H3,(H,19,20) INCHIAUX=WDWSTEUCOXBGOL-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352980 SCANS=9953 56.050011 3641.696045 57.070461 2205.85498 62.29723 2006.496948 67.162453 2020.136108 74.024147 3007.891357 74.060257 7783.421387 76.050453 2334.72583 85.10186 12668.910156 101.023163 2349.32959 102.055328 54489.574219 117.065292 3895.057373 118.04995 13110.351562 119.052917 5122.975098 120.065643 29556.619141 135.559189 2946.849121 140.142685 2597.296143 144.064545 5213.00293 144.080597 79695.0625 147.46312 2209.800781 159.784988 2334.239258 160.071533 35131.789062 161.073868 16362.770508 161.090698 31770.623047 167.688324 2156.266113 173.002487 2150.952148 180.098297 3385.248291 182.188812 5187.680664 183.193588 19837.380859 184.059006 3421.309326 185.77449 2457.605713 186.147003 7327.984375 202.06955 4251.990723 203.029922 2083.344971 220.060089 4513.890137 220.080887 49940.875 229.197327 4763.11084 236.068375 4369.536133 236.163239 2632.154053 273.129578 2006.584351 274.914948 2338.550049 286.139008 5238.677246 304.148865 430950.21875 304.24057 37145.105469 304.296753 8349.661133 END IONS BEGIN IONS TITLE=CCMSLIB00016352981 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-6-9(4)10(5)13-11(12(14)15)7-8(2)3/h8-11,13H,6-7H2,1-5H3,(H,14,15) INCHIAUX=GFCWRBUEPLKPJR-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352981 SCANS=9954 54.04818 42592.902344 57.070721 594870.8125 58.179901 39212.554688 59.178558 29924.603516 60.74733 28036.078125 85.10173 6622152.0 86.060631 378897.8125 86.086304 99832.828125 86.096947 14889436.0 92.54966 119380.101562 92.554993 52872.195312 122.191093 34108.183594 132.057526 57511.320312 132.06546 2354345.25 132.081329 132607.734375 132.101807 23046960.0 170.190048 1004322.4375 173.128052 35853.828125 186.05513 35587.65625 208.879257 33598.3125 216.140747 52644.375 216.159515 2294162.75 216.195465 18550126.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352982 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-6-9(4)10(5)13-11(12(14)15)7-8(2)3/h8-11,13H,6-7H2,1-5H3,(H,14,15) INCHIAUX=GFCWRBUEPLKPJR-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352982 SCANS=9955 55.33403 22543.449219 57.070728 336674.5625 59.182159 25934.417969 61.788761 22281.931641 62.38356 23912.976562 66.641434 24861.53125 72.981689 22914.810547 85.094116 37336.695312 85.10173 2653211.75 86.060593 120141.96875 86.096947 6501316.0 92.550217 86063.117188 92.555389 25598.234375 114.09169 33557.132812 129.146591 33488.046875 132.065536 673310.1875 132.101822 9251626.0 132.122284 56736.402344 162.445755 25738.527344 170.190079 389584.8125 205.546692 28843.224609 216.138885 44682.0625 216.1595 579974.3125 216.19548 7157389.5 END IONS BEGIN IONS TITLE=CCMSLIB00016352983 PEPMASS=224.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C9H21NO3S/c1-5-8(2)9(3)10(4)6-7-14(11,12)13/h8-9H,5-7H2,1-4H3,(H,11,12,13) INCHIAUX=KKQBNMZWYAKYJF-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352983 SCANS=9956 53.690529 1901.287842 57.070721 7170.464355 58.06601 8465.999023 65.86602 1803.954834 83.060837 5662.038086 85.101761 53755.96875 85.397827 1951.216919 89.996567 2291.463623 91.054649 13601.249023 92.551582 3172.951904 95.060722 3289.020508 100.039871 3103.985596 102.055077 5957.539551 106.065231 4696.25293 111.132477 2323.434326 112.087433 5658.287598 113.963547 2598.11499 122.026993 6992.695312 137.041687 28787.070312 139.105881 4997.851562 140.01503 7598.921875 140.037399 959761.625 140.08136 8597.509766 142.159073 3115.032471 167.830368 1939.57666 177.956589 2375.113525 178.068039 18953.726562 189.073074 3133.75 196.180283 17437.773438 196.455353 1963.290527 224.073883 35199.0625 224.131058 388116.375 224.177078 16440.169922 224.211594 32083.638672 224.233627 3330.87915 END IONS BEGIN IONS TITLE=CCMSLIB00016352984 PEPMASS=246.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C9H21NO3S/c1-5-8(2)9(3)10(4)6-7-14(11,12)13/h8-9H,5-7H2,1-4H3,(H,11,12,13) INCHIAUX=KKQBNMZWYAKYJF-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:771 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352984 SCANS=9957 56.05032 164792.015625 56.299381 5979.753906 57.070721 83581.085938 63.639751 5831.226562 74.06073 100201.023438 74.957909 5752.722168 75.665283 6342.86377 80.041763 7556.97168 84.044868 29566.361328 85.101753 819080.875 87.501717 6280.990234 98.060478 25871.953125 102.041382 21837.808594 102.055313 3010168.25 114.128197 9949.316406 116.070717 142837.96875 120.065628 614324.875 120.07827 11415.941406 126.054947 15556.550781 133.023895 7137.711426 144.06543 1019425.5 145.049606 53218.539062 145.084061 24687.070312 158.153976 9147.851562 162.006622 15102.375 162.01944 226805.390625 162.075882 1511225.0 186.148651 903599.6875 200.163803 51700.53125 204.159271 24667.847656 246.114471 336462.46875 246.169647 2616624.25 END IONS BEGIN IONS TITLE=CCMSLIB00016352985 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C12H23NO4/c1-6-7(2)8(3)13-11(12(15)16)9(4)17-10(5)14/h7-9,11,13H,6H2,1-5H3,(H,15,16)/t7?,8?,9-,11+/m1/s1 INCHIAUX=IZKAGJKANYXNNV-CKQMPDBCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352985 SCANS=9958 51.705078 33663.078125 56.050331 644977.0 57.07074 302471.90625 57.973289 27388.019531 60.577942 28810.515625 63.822201 31615.515625 71.637016 30687.357422 74.060661 378291.5625 82.702637 32523.90625 84.044937 164390.15625 85.101761 3040213.5 92.548683 42651.738281 92.553757 74717.367188 98.060417 134267.921875 102.055344 11284039.0 116.070763 563237.125 120.065666 2280004.25 131.280502 39195.234375 140.143539 42213.121094 144.06546 3920431.75 144.077408 70903.984375 145.04985 156833.484375 162.019302 136852.546875 162.075882 5642455.0 162.462219 39787.113281 186.135559 49921.730469 186.148651 3442671.75 200.164352 179402.859375 204.158798 123396.296875 208.927383 37368.066406 246.116959 347866.09375 246.169693 10445515.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352986 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C12H23NO4/c1-6-7(2)8(3)13-11(12(15)16)9(4)17-10(5)14/h7-9,11,13H,6H2,1-5H3,(H,15,16)/t7?,8?,9-,11+/m1/s1 INCHIAUX=IZKAGJKANYXNNV-CKQMPDBCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352986 SCANS=9959 50.384392 28951.666016 53.65461 35296.789062 56.050301 639159.5 57.034382 39658.828125 57.070782 343484.90625 58.065948 186618.296875 60.153599 36584.535156 61.621471 33079.644531 74.060738 544205.0 74.329224 40525.976562 84.045013 174487.578125 85.10173 3943697.25 86.104874 70174.992188 86.187088 36213.332031 92.550056 100306.140625 92.754333 39227.777344 98.059891 90520.335938 102.05529 14705683.0 102.127586 45866.550781 108.013832 37424.660156 110.40126 37415.910156 114.127907 2055223.25 114.134567 36133.839844 115.123711 114089.90625 115.131302 1465147.25 116.070747 648116.4375 119.068939 38276.519531 120.065628 3204981.25 120.084686 40401.144531 126.055183 69457.632812 133.084091 98956.351562 136.631729 37132.800781 144.065369 4608693.5 144.080566 3613623.25 145.049835 275687.46875 145.084076 5750337.0 154.158752 61480.585938 162.075836 6972125.5 171.754105 43431.773438 186.148605 3982953.25 200.164032 396632.6875 204.158829 135484.421875 211.582932 42965.960938 246.169357 12731080.0 246.203537 2319266.75 246.222672 66165.515625 246.229645 42254.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016352987 PEPMASS=268.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C12H23NO4/c1-6-7(2)8(3)13-11(12(15)16)9(4)17-10(5)14/h7-9,11,13H,6H2,1-5H3,(H,15,16)/t7?,8?,9-,11+/m1/s1 INCHIAUX=IZKAGJKANYXNNV-CKQMPDBCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352987 SCANS=9960 56.585869 1602.764893 58.06575 3105.747559 61.518879 1749.437378 63.719891 2026.697021 71.621002 1886.490234 74.02269 1696.646729 85.013023 2280.698975 85.101723 4682.599609 90.614693 2024.716064 96.458023 2068.87793 102.055161 8413.987305 118.209328 2300.427979 142.158951 7585.737305 152.140762 25299.228516 159.080109 2012.030884 166.047363 24862.667969 180.135178 5798.708008 182.151321 63204.84375 186.148849 17573.892578 206.114883 4178.059082 206.152252 2232.799072 208.130554 353194.3125 250.140991 199789.640625 250.168259 3648.080078 268.094147 6725.774414 268.15152 141462.109375 268.174286 3735.717041 268.182495 3082.745117 268.205658 7571.891113 268.299835 4071.478516 273.304718 2327.98584 274.92337 2264.527588 END IONS BEGIN IONS TITLE=CCMSLIB00016352988 PEPMASS=304.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO6/c1-4-9(2)10(3)15-11(14(19)20)7-8-21-13(18)6-5-12(16)17/h9-11,15H,4-8H2,1-3H3,(H,16,17)(H,19,20)/t9?,10?,11-/m0/s1 INCHIAUX=MWDYRRHJEHHXPK-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352988 SCANS=9961 54.710571 2509.375 55.01939 3014.596191 55.413738 2369.010254 56.0476 2992.064453 56.050301 53090.191406 57.070759 22002.412109 58.06572 3260.945557 59.060959 8431.814453 69.400414 2978.366211 73.028801 2970.909912 74.024277 13847.945312 74.060753 138411.546875 83.71537 2521.326172 84.044823 9953.81543 85.101707 218682.203125 90.599022 2549.797363 92.552879 7894.323242 94.025993 2530.962646 95.625641 2717.883301 98.060387 9415.137695 101.023659 21241.253906 102.05529 872402.8125 105.058662 2896.635986 105.07032 13033.617188 107.205063 2847.410889 114.128288 2565.322266 116.1073 3653.93335 117.065788 5374.822754 119.033974 3252.753174 120.065613 476332.3125 120.699501 3010.59375 122.096512 17623.314453 126.055397 17654.113281 131.082535 3037.643066 138.054825 9817.557617 140.143158 47498.949219 142.706451 3164.5896 143.081329 3188.516846 144.065842 20893.673828 144.080627 272961.8125 152.10672 7886.787598 156.175293 14766.150391 157.177826 13197.697266 160.075439 50824.921875 160.925003 3081.872314 161.078751 51934.378906 161.09198 110622.960938 161.106018 5322.116211 174.075836 31151.060547 174.091339 9967.90625 175.095581 3905.875 184.060181 73203.226562 184.075394 5594.373535 186.148682 127162.664062 193.102539 4330.901855 202.070816 87402.960938 203.054764 7260.086426 204.158859 23172.863281 206.189835 5250.990234 220.064377 11202.546875 220.081207 815571.3125 241.810989 3153.584229 242.738449 3474.31665 246.169739 5141.844727 258.16864 2626.924805 258.225525 3943.483398 260.140839 3941.306885 304.061432 4747.455078 304.174469 1354764.25 304.246582 23026.113281 304.272949 9148.878906 304.301697 4853.34082 END IONS BEGIN IONS TITLE=CCMSLIB00016352989 PEPMASS=304.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO6/c1-4-9(2)10(3)15-11(14(19)20)7-8-21-13(18)6-5-12(16)17/h9-11,15H,4-8H2,1-3H3,(H,16,17)(H,19,20)/t9?,10?,11-/m0/s1 INCHIAUX=MWDYRRHJEHHXPK-ILDUYXDCSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352989 SCANS=9962 50.120289 26393.021484 55.11338 26290.527344 55.170891 25654.474609 56.05027 273196.28125 56.732552 27467.896484 57.070599 122561.164062 59.849819 29067.333984 74.024147 67105.078125 74.060707 766773.3125 76.051086 45696.894531 84.044937 86040.015625 85.101753 1175307.625 98.060387 99155.328125 101.023422 150747.078125 102.05529 4547349.0 115.086769 41792.210938 117.066177 145749.84375 118.050056 47116.15625 120.065643 2522210.5 126.054771 88039.390625 128.842575 32959.730469 133.537659 34323.707031 135.901108 33183.921875 140.143127 297825.90625 144.065826 281787.65625 144.080658 4747968.0 157.210602 30818.058594 160.071457 262758.1875 161.075745 109528.515625 161.091843 2069208.25 161.105682 69080.585938 174.075134 169420.59375 183.193756 149612.90625 184.059906 409061.8125 186.148758 800720.9375 202.070389 440189.0625 203.054581 66626.445312 204.159836 120358.976562 204.590485 36071.074219 220.063965 45618.652344 220.081207 4109298.0 229.199783 38054.101562 234.590836 34839.761719 260.139496 116523.078125 303.80188 36840.707031 304.106964 62355.847656 304.172363 8831443.0 304.242828 168411.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016352990 PEPMASS=206.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1ccccc1 INCHI=InChI=1S/C14H23N/c1-4-12(2)13(3)15-11-10-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3 INCHIAUX=JKCQWOIIBNUNIJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352990 SCANS=9963 50.01614 4762.064453 50.921829 2822.934814 51.02409 8927.362305 51.546791 16139.165039 53.003078 5621.422852 56.045341 2618.49292 57.068531 3397.904053 57.070721 136879.109375 57.073589 6368.413574 57.671219 2842.494629 63.023918 3467.800049 72.605873 3060.514404 74.283623 2841.257568 77.038841 15844.398438 78.047081 2976.302002 79.055153 11408.648438 85.091187 5189.583984 85.101738 1165849.625 85.112167 5631.841309 92.549469 14852.288086 95.043282 3184.355469 103.054764 9849.788086 103.972427 3321.160156 105.042877 5805.529297 105.047478 7587.522461 105.051247 16057.168945 105.055557 46215.199219 105.058571 46266.652344 105.070213 6181246.5 105.082024 23378.927734 105.084961 40218.230469 105.089188 12091.625977 105.093491 6913.191895 105.10144 5417.158691 114.128143 8485.94043 120.081001 10558.210938 121.064087 3730.29126 122.07312 9258.855469 122.078163 30971.376953 122.081963 31463.908203 122.096519 4256598.0 122.111313 16659.824219 122.115013 28859.484375 146.096054 39297.066406 150.127945 4685.400391 189.163528 12051.355469 206.115082 8974.848633 206.137497 18813.230469 206.151978 46354.929688 206.157669 76393.8125 206.190109 7830116.0 206.222534 40353.402344 206.23056 54035.894531 206.242432 17382.365234 206.27684 8239.576172 215.527603 3878.861084 228.1297 3720.672607 END IONS BEGIN IONS TITLE=CCMSLIB00016352991 PEPMASS=206.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1ccccc1 INCHI=InChI=1S/C14H23N/c1-4-12(2)13(3)15-11-10-14-8-6-5-7-9-14/h5-9,12-13,15H,4,10-11H2,1-3H3 INCHIAUX=JKCQWOIIBNUNIJ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1082 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352991 SCANS=9964 51.54686 1906.142944 54.46529 1983.994019 57.07069 21925.984375 57.356091 1870.041016 75.917824 2435.431885 77.039452 2917.150879 85.101784 174579.328125 85.10611 2905.378662 89.507568 2418.850098 90.037712 17589.216797 92.548523 5672.29248 92.554626 5268.795898 95.06076 6453.456543 101.130096 2464.756104 104.053062 2868.277588 105.055649 6298.000977 105.070213 931908.75 107.627937 3102.523193 108.369614 2706.094727 118.032173 8528.107422 120.081017 2856.368408 121.065002 6567.007324 122.096527 633060.5 136.042938 14009.507812 146.096283 7165.744141 148.075851 6204.486328 149.078964 20562.851562 150.056396 7476.810547 150.127487 6157.197754 160.075302 4406.255371 160.182053 2662.339355 161.079453 8298.908203 162.05484 7442.466797 162.06723 4519.585449 163.062439 18842.457031 164.072769 3039.265625 173.070648 9123.662109 173.085754 2935.295166 174.054962 9345.176758 174.074066 16973.142578 175.094452 4786.570312 176.07074 29931.871094 177.077332 32506.894531 178.072815 4682.976074 188.092529 22003.892578 189.07756 45152.148438 190.086044 2912.822998 206.102463 88958.140625 206.120483 19831.681641 206.15181 7497.225586 206.157806 10006.476562 206.190094 1363351.75 206.230042 9242.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016352992 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C16H24N2O/c1-4-11(2)12(3)17-8-7-13-10-18-16-6-5-14(19)9-15(13)16/h5-6,9-12,17-19H,4,7-8H2,1-3H3 INCHIAUX=MIVNXVGQHQBHRQ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352992 SCANS=9965 50.02718 63566.488281 50.4571 66024.296875 58.065971 1633570.375 66.554466 70847.304688 77.961243 79698.5625 78.693176 73007.265625 83.481117 84350.835938 85.1017 1242087.0 92.421532 78757.945312 92.548561 177584.296875 92.554619 186165.984375 100.573997 74109.703125 102.127907 210618.796875 114.127907 24975818.0 114.144386 141547.421875 115.054298 224636.390625 117.05748 169905.4375 128.143616 221408.859375 132.080765 638102.125 133.063812 90557.859375 134.059921 1008724.6875 142.065292 101100.570312 143.072845 104247.632812 148.075516 2088576.625 159.06749 131409.046875 160.039825 277233.6875 160.047668 649449.625 160.053955 452430.96875 160.075485 101754040.0 160.103012 737033.3125 160.110779 226740.296875 177.102798 103356.390625 216.736115 92181.875 235.389893 79959.773438 244.169144 100343.328125 260.494568 92618.6875 261.137939 219850.9375 261.195709 28385072.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352993 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C16H24N2O/c1-4-11(2)12(3)17-8-7-13-10-18-16-6-5-14(19)9-15(13)16/h5-6,9-12,17-19H,4,7-8H2,1-3H3 INCHIAUX=MIVNXVGQHQBHRQ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352993 SCANS=9966 51.483601 1884.169556 51.770039 1780.428589 56.61401 1703.362183 57.287041 1845.046509 58.06601 26172.117188 63.119259 2094.847168 85.101883 16510.861328 85.147888 1868.018311 87.730713 2621.530273 92.554291 3914.53418 100.112572 8065.759277 102.127602 3434.492188 105.070343 3123.352783 114.12793 346663.84375 115.05455 2479.314209 121.778183 2171.784668 128.143066 2530.640869 130.122955 2492.17627 130.213028 2129.586426 132.080521 8794.004883 133.064667 4623.754395 134.059753 16403.056641 144.080948 7062.73584 148.075516 26614.021484 159.068832 3120.513916 159.090576 2743.1521 160.047714 8778.839844 160.054138 4706.681641 160.075485 1368805.25 160.102692 10117.015625 162.090576 3079.563232 162.127274 17145.054688 174.091141 49094.386719 175.097244 2354.731689 176.099289 2301.794434 198.05275 2140.17749 200.031677 9684.831055 204.1203 2469.771973 212.152924 2207.145996 220.054321 2938.641602 232.597336 2761.067139 261.084442 6072.380371 261.13681 4715.992676 261.195557 375981.3125 261.237122 5324.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016352994 PEPMASS=210.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCS(=O)(=O)O INCHI=InChI=1S/C8H19NO3S/c1-4-7(2)8(3)9-5-6-13(10,11)12/h7-9H,4-6H2,1-3H3,(H,10,11,12) INCHIAUX=ZRGJSZXGGGWLOZ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352994 SCANS=9967 50.475349 6571.971191 55.272381 7419.711914 57.070759 95669.578125 63.60033 8761.71875 65.757538 8842.174805 70.036423 8253.896484 74.097137 8912.359375 83.060921 22286.365234 85.101761 1046842.9375 91.054878 11143.449219 92.552116 13821.55957 95.060989 26942.443359 104.145638 9955.966797 108.011658 392092.34375 112.087227 31026.712891 119.906174 9204.72168 126.002861 51372.773438 126.022018 8173886.0 128.107178 15298.043945 137.059586 171983.359375 138.102356 106985.679688 139.704071 9167.84082 166.133865 28445.347656 192.149872 31524.023438 193.046432 9491.873047 201.768341 8952.092773 210.115601 2395493.5 210.16275 93097.726562 210.19516 96765.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016352995 PEPMASS=232.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCS(=O)(=O)O INCHI=InChI=1S/C8H19NO3S/c1-4-7(2)8(3)9-5-6-13(10,11)12/h7-9H,4-6H2,1-3H3,(H,10,11,12) INCHIAUX=ZRGJSZXGGGWLOZ-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352995 SCANS=9968 61.09861 1891.275391 81.033867 6016.867188 85.101662 11561.171875 91.054337 8686.955078 92.550293 5089.481445 92.555496 1984.168213 95.060768 1986.593384 102.054657 3767.746338 105.070389 2556.428223 117.070297 3014.243896 120.043869 3929.696777 121.056702 2501.349854 121.064857 33181.511719 129.146561 3650.314941 130.050049 3605.556152 130.149551 3591.810059 130.976791 3282.168213 130.993484 2165.498779 131.0728 4829.787598 133.814575 2023.790771 135.466614 2135.618896 143.072708 12565.916992 144.081192 3041.368408 146.058701 3122.234863 148.003677 168866.515625 148.012314 3385.614746 148.015671 4730.041016 148.039108 94585.234375 148.059082 5636.902832 148.075211 3329.533691 148.096741 3567.960938 150.102295 3501.376465 159.067719 38118.671875 160.075439 8172.070801 162.054398 9346.661133 162.09111 3648.078369 174.059113 11009.485352 174.091095 1580884.5 174.122131 11794.243164 175.085556 2397.517578 175.097931 28669.292969 191.081802 6835.35791 191.117325 34753.527344 198.09082 3117.662842 202.146515 2117.372314 214.132019 3523.732178 232.097427 283928.75 232.133133 51908.898438 232.153137 13473.330078 232.205811 14094.016602 250.107758 2947.783936 END IONS BEGIN IONS TITLE=CCMSLIB00016352996 PEPMASS=245.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H24N2/c1-4-12(2)13(3)17-10-9-14-11-18-16-8-6-5-7-15(14)16/h5-8,11-13,17-18H,4,9-10H2,1-3H3 INCHIAUX=IVIGAQLMAMRJLS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352996 SCANS=9969 56.163078 6347.176758 56.63623 5711.277832 57.070961 10092.162109 57.72197 6041.92041 58.065979 150838.28125 60.422218 7175.232422 81.408447 7174.796875 85.101723 125482.109375 89.603157 7800.164062 92.550583 17935.859375 102.128014 28324.048828 104.813843 8191.338379 114.127922 2887426.5 114.144333 19882.107422 115.054047 7379.026855 117.070328 15681.442383 118.058228 11739.969727 118.065208 64381.136719 128.143158 30024.279297 132.080566 96015.875 143.073242 17527.46875 143.446915 7984.535645 144.050171 15178.913086 144.057083 48508.148438 144.061722 33505.324219 144.080643 7007849.5 144.099487 42043.125 144.104095 57989.457031 144.110794 20004.15625 144.137466 12374.875977 154.941803 7858.770508 228.137985 28224.435547 228.174088 14966.396484 245.149506 18678.431641 245.200821 2313160.0 245.254684 27513.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016352997 PEPMASS=245.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H24N2/c1-4-12(2)13(3)17-10-9-14-11-18-16-8-6-5-7-15(14)16/h5-8,11-13,17-18H,4,9-10H2,1-3H3 INCHIAUX=IVIGAQLMAMRJLS-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352997 SCANS=9970 56.51556 67029.734375 58.066002 1781483.375 58.740471 68259.28125 67.308739 83000.359375 73.532806 74827.859375 85.101753 1209139.375 91.054802 83659.617188 92.547394 101779.328125 92.552711 237865.84375 99.296883 78655.84375 102.128082 191753.8125 103.292976 77817.429688 114.111771 149298.578125 114.127937 30977502.0 115.054161 136270.5625 117.070038 131868.078125 118.065292 656973.625 128.143021 161556.1875 132.080612 1101593.5 143.073013 119401.9375 144.050339 179014.03125 144.057144 516413.59375 144.061844 411543.84375 144.080688 75084456.0 144.099487 435116.125 144.104324 559391.3125 144.110764 194085.8125 161.106674 140123.046875 171.937576 90495.570312 228.175049 167332.8125 232.69342 74635.851562 233.342407 105903.945312 245.200882 23993266.0 END IONS BEGIN IONS TITLE=CCMSLIB00016352998 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C14H23NO/c1-4-11(2)12(3)15-10-9-13-5-7-14(16)8-6-13/h5-8,11-12,15-16H,4,9-10H2,1-3H3 INCHIAUX=LKLNAHSJIIWBPN-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352998 SCANS=9971 51.7323 2189.77124 55.545441 5003.62207 57.070728 16041.333984 61.056412 3350.777588 65.138947 2707.055664 76.03405 2928.158691 77.039597 3235.057373 85.096588 5008.481445 85.101753 134421.328125 91.054817 11910.110352 91.723167 2852.745361 92.550911 11127.37207 92.644203 2997.023438 93.070427 16700.669922 102.121521 5902.165527 102.128052 76279.476562 103.05455 8747.302734 105.070213 13289.371094 112.087288 2810.999268 119.085716 48061.640625 121.046631 14735.291016 121.050972 8703.921875 121.064903 2155258.25 121.083138 15247.519531 138.038086 4693.120117 138.091202 251540.390625 140.143265 5624.689941 164.106781 3529.424316 176.106781 6621.808594 177.110245 43022.898438 192.573273 3298.982666 204.174271 10503.382812 205.06955 6561.289062 205.141205 15099.78125 205.158188 4865.494629 209.874557 3234.344971 222.096039 7511.263672 222.129257 5268.38916 222.140533 9231.12207 222.148987 28500.931641 222.159058 4167.589355 222.184814 1581935.25 222.230103 10675.321289 END IONS BEGIN IONS TITLE=CCMSLIB00016352999 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_3-Methyl-2-pentanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C14H23NO/c1-4-11(2)12(3)15-10-9-13-5-7-14(16)8-6-13/h5-8,11-12,15-16H,4,9-10H2,1-3H3 INCHIAUX=LKLNAHSJIIWBPN-UHFFFAOYSA-N PUBMED=3-Methyl-2-pentanone_Amine_batch2_P2_E11.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016352999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016352999 SCANS=9972 50.98082 38924.453125 55.545502 95787.25 55.756729 49613.226562 56.292259 50279.394531 57.068508 38873.503906 57.070759 336781.03125 64.845757 51309.429688 68.590431 45214.273438 69.66082 46909.644531 76.034447 57668.851562 77.039284 66499.601562 85.101784 3304755.0 85.105881 47749.671875 90.037666 89814.898438 91.054619 395596.125 92.033669 479245.03125 92.548767 53062.015625 92.553383 70048.054688 93.070427 289368.78125 98.913383 55233.101562 102.128098 1460737.375 102.134666 51827.046875 103.054581 204735.171875 105.070213 279422.8125 120.028259 190956.109375 120.0811 120957.664062 121.046547 274806.375 121.064934 43491652.0 121.083 332170.65625 122.096863 66092.546875 135.044281 341373.3125 136.076202 72572.8125 138.03801 624714.5 138.047546 70326.898438 138.091248 4986561.5 152.070145 142865.4375 204.174423 845133.1875 205.158539 74379.703125 222.132538 566261.25 222.149017 358272.09375 222.184952 31236250.0 222.243256 97258.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016353000 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-16(2,3)14-10-8-13(9-11-14)7-6-12-18-17(4,5)15(19)20/h8-11,18H,6-7,12H2,1-5H3,(H,19,20) INCHIAUX=DPCNMQHWRGLMSC-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353000 SCANS=9973 53.101528 5254.961426 57.070751 103717.023438 57.075169 5192.436035 58.05048 7306.274414 63.927601 5190.337891 67.310432 5576.975098 69.551163 26445.666016 72.081451 81050.835938 76.205544 6334.924316 86.060333 20716.767578 86.065193 7499.945801 87.04454 343614.5 87.04995 13940.647461 91.054527 57903.539062 92.549072 19803.990234 98.060333 15878.455078 100.075394 7814.275391 104.070473 14155.194336 105.070129 10857.416016 117.070709 17194.304688 119.085838 39095.203125 123.604378 6847.017578 126.090919 26167.458984 128.654419 6342.655762 132.093796 13235.426758 136.111877 269766.03125 136.121017 5634.503906 147.116531 570459.875 151.092743 6207.581055 159.116745 11003.884766 166.068909 6730.265137 173.131348 8412.87793 175.14772 120350.609375 176.14328 83530.4375 192.156601 13664.480469 192.174454 406296.28125 192.19281 8167.04834 204.137955 1140510.0 218.189728 12328.174805 222.14827 217818.390625 232.205444 3101915.75 232.253265 18560.863281 260.2005 23665.3125 278.07489 11645.919922 278.111115 14598.133789 278.129059 25347.464844 278.147369 79506.929688 278.160553 48659.019531 278.210876 12149708.0 278.26178 43190.597656 278.27478 75969.351562 278.32959 16647.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016353001 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-16(2,3)14-10-8-13(9-11-14)7-6-12-18-17(4,5)15(19)20/h8-11,18H,6-7,12H2,1-5H3,(H,19,20) INCHIAUX=DPCNMQHWRGLMSC-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353001 SCANS=9974 52.920368 2092.03833 55.54356 2839.510986 57.068291 3376.990479 57.070759 53334.835938 59.25843 2436.148438 69.551193 13140.472656 72.081284 2577.229004 86.060562 22357.847656 87.044579 313315.3125 87.049004 4323.069336 91.054626 44157.03125 98.060333 9559.844727 100.07608 7073.055176 105.070122 3506.808838 113.28743 2757.11377 113.672218 3164.485107 116.953362 2908.267578 117.070137 6521.495117 119.085632 26675.517578 126.091362 22901.302734 132.093719 6459.388672 133.357971 2763.491455 136.111938 195038.15625 147.099243 5378.439941 147.116638 218448.84375 147.134201 4175.169922 160.76976 3038.683594 175.147797 45678.261719 178.861862 3310.384766 192.174576 331663.46875 204.098495 6952.146484 204.138077 952727.125 204.178268 7043.011719 222.148392 88599.132812 232.206024 61153.914062 260.200562 20905.900391 278.092896 5155.658691 278.14743 39498.496094 278.161652 29895.988281 278.210999 5986372.0 278.261536 30724.933594 278.274719 40393.054688 278.292786 13945.583008 END IONS BEGIN IONS TITLE=CCMSLIB00016353002 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Bourgeonal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C17H27NO2/c1-16(2,3)14-10-8-13(9-11-14)7-6-12-18-17(4,5)15(19)20/h8-11,18H,6-7,12H2,1-5H3,(H,19,20) INCHIAUX=DPCNMQHWRGLMSC-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353002 SCANS=9975 52.196949 8665.518555 54.845459 10105.407227 57.068329 18029.386719 57.070759 143891.4375 58.05051 15333.625 58.066071 24843.763672 59.047409 9262.636719 62.787399 8798.326172 69.55162 22547.371094 70.632111 11714.913086 72.081467 226975.609375 91.054817 36801.871094 92.552971 50041.25 93.079292 22623.132812 104.070503 16698.296875 105.070122 14183.102539 110.093033 18073.007812 119.085777 38064.902344 119.093513 23425.503906 120.089867 12602.175781 132.093475 26451.490234 136.112076 62264.035156 147.116638 941312.1875 147.133896 15766.740234 159.36438 13899.734375 166.365799 16375.049805 175.148071 208633.03125 176.143143 151874.171875 192.175171 78050.421875 222.148666 249623.328125 225.787964 12183.728516 232.156998 51175.527344 232.205627 7763913.0 232.253082 41886.355469 232.266861 15692.371094 246.221542 171755.71875 259.24176 12498.666016 263.18985 11828.740234 278.14743 97953.0 278.161987 69666.25 278.210999 14015655.0 278.261475 79764.203125 278.274292 85746.5625 299.692963 13658.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016353003 PEPMASS=304.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC2(C(=O)O)CCCC2)cc1 INCHI=InChI=1S/C19H29NO2/c1-18(2,3)16-10-8-15(9-11-16)7-6-14-20-19(17(21)22)12-4-5-13-19/h8-11,20H,4-7,12-14H2,1-3H3,(H,21,22) INCHIAUX=PBUKRQBUEVVYJU-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353003 SCANS=9976 50.25219 21410.083984 52.182529 18151.878906 57.06834 45094.773438 57.070721 180341.015625 64.554077 71521.335938 65.430641 18841.708984 69.950706 19204.0625 70.497772 20151.916016 73.68174 22533.941406 76.054916 87315.484375 83.432693 19547.916016 84.081543 102666.664062 91.05452 60881.90625 92.553299 112716.890625 98.090302 54465.582031 98.096764 1529098.375 98.168373 24452.818359 98.176086 25954.292969 99.945877 24084.732422 105.070099 35772.324219 114.091614 112846.515625 117.070282 27607.714844 119.085716 102969.179688 126.091293 116133.445312 130.086029 40738.519531 132.093933 36690.480469 136.111862 504778.3125 147.116547 1454396.0 175.148071 344026.96875 176.794846 28106.613281 192.174301 724065.4375 202.158508 385377.90625 246.221085 50415.320312 248.125656 30451.146484 248.164795 260229.171875 258.164703 215267.171875 258.175812 170680.5625 258.2211 31464460.0 258.265167 174613.328125 258.278168 218708.796875 258.310883 38998.71875 286.216888 47428.90625 304.132233 84623.335938 304.154266 266836.375 304.168427 218437.828125 304.226379 37896432.0 304.283661 200957.796875 304.299103 273108.84375 305.257629 786803.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353004 PEPMASS=304.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC2(C(=O)O)CCCC2)cc1 INCHI=InChI=1S/C19H29NO2/c1-18(2,3)16-10-8-15(9-11-16)7-6-14-20-19(17(21)22)12-4-5-13-19/h8-11,20H,4-7,12-14H2,1-3H3,(H,21,22) INCHIAUX=PBUKRQBUEVVYJU-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353004 SCANS=9977 50.023289 32947.171875 57.070709 168516.125 64.554314 60542.417969 67.055328 38935.234375 69.9505 37691.324219 69.954147 29387.773438 76.054916 101429.859375 76.058701 30170.179688 84.081459 132215.5625 91.054703 83376.570312 92.548309 103480.609375 92.554489 76818.40625 98.090477 60745.34375 98.096848 1437115.0 119.085487 85525.109375 126.091278 105142.03125 130.08638 53640.886719 132.093903 48960.246094 132.483856 35850.394531 136.111938 535143.75 141.839615 33437.195312 147.116684 1497506.875 147.128387 81212.007812 175.148254 293938.65625 192.174484 642306.3125 197.379959 38054.632812 202.158188 430441.59375 204.641937 41516.023438 230.15123 54815.746094 248.16481 316298.1875 258.165314 196480.5 258.221252 32739808.0 258.264862 186986.046875 258.277954 240421.671875 286.217255 73197.71875 304.133636 96283.640625 304.154297 289975.28125 304.16864 263907.8125 304.226532 45188352.0 304.283569 242029.078125 304.298737 322932.90625 304.319824 109380.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016353005 PEPMASS=252.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCS)cc1 INCHI=InChI=1S/C15H25NS/c1-15(2,3)14-8-6-13(7-9-14)5-4-10-16-11-12-17/h6-9,16-17H,4-5,10-12H2,1-3H3 INCHIAUX=QUOCIZZNHIQFKI-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353005 SCANS=9978 57.070671 1014237.9375 57.07349 55890.203125 58.0741 41333.839844 61.011429 1431904.25 61.014179 22058.542969 63.043228 86122.9375 63.054699 37957.132812 71.3452 24695.183594 91.054657 538613.875 92.549263 63669.339844 92.555161 51332.796875 97.076424 34651.054688 97.879517 26412.732422 105.070488 31220.769531 106.474777 28998.048828 117.070549 86355.695312 119.085548 602191.6875 124.185272 26591.078125 132.093735 78881.078125 136.111832 7954729.5 136.133194 45241.902344 137.481979 29002.46875 147.116501 3655450.0 148.120102 214440.296875 149.12294 229572.5625 168.083496 63351.761719 168.331985 31880.566406 173.658691 28581.728516 175.147751 1457946.875 192.127853 48690.792969 192.138351 118494.804688 192.174377 16942496.0 195.156906 198925.34375 196.115082 310935.90625 196.159744 271892.28125 218.190063 414822.28125 224.146027 40559.078125 232.205795 76729.40625 234.211563 424449.0 237.200211 38073.199219 252.122757 246002.28125 252.156494 496629.90625 252.177826 36151660.0 252.2211 19898800.0 252.278229 144309.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353006 PEPMASS=252.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCS)cc1 INCHI=InChI=1S/C15H25NS/c1-15(2,3)14-8-6-13(7-9-14)5-4-10-16-11-12-17/h6-9,16-17H,4-5,10-12H2,1-3H3 INCHIAUX=QUOCIZZNHIQFKI-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353006 SCANS=9979 50.50724 2061.048584 57.068352 2766.486328 57.070721 23279.488281 58.07399 6066.933594 61.011509 23648.074219 63.054619 5140.475098 72.0811 2155.839111 91.054672 9131.292969 92.553673 10285.277344 97.0765 17801.496094 107.63784 2452.360596 109.076241 7784.193359 111.448051 2514.882812 119.085411 8139.645508 120.088654 2986.614258 121.362328 2276.830078 136.111984 125358.5625 145.679321 2739.027832 147.116547 76373.867188 148.119919 37860.078125 149.123413 37904.898438 175.148102 23362.507812 177.155502 5330.529785 185.03566 2425.221924 192.174545 280308.875 195.157562 28751.507812 196.115967 3676.810303 196.159943 46787.007812 201.853104 2941.7146 218.190048 6505.020996 219.125259 3019.942627 224.147049 2810.033936 232.205231 6460.566406 234.212082 50973.625 252.180511 627750.0 252.222351 3048598.5 252.277939 19993.460938 252.29303 8172.247559 252.324799 3287.595215 END IONS BEGIN IONS TITLE=CCMSLIB00016353007 PEPMASS=296.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CS)C(=O)O)cc1 INCHI=InChI=1S/C16H25NO2S/c1-16(2,3)13-8-6-12(7-9-13)5-4-10-17-14(11-20)15(18)19/h6-9,14,17,20H,4-5,10-11H2,1-3H3,(H,18,19) INCHIAUX=SLHQGLOQHFFFGM-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353007 SCANS=9980 52.702511 2198.667969 53.869911 2005.378052 57.070721 95287.171875 57.07354 3589.333496 57.357571 2246.989258 58.995762 19828.40625 61.011269 3656.983154 69.337227 2230.888672 74.040466 3918.27002 75.026863 4345.870605 86.990387 51555.734375 90.031937 6154.456055 90.037651 230028.734375 90.041977 3236.768799 90.043533 4287.946289 91.054642 36756.328125 92.553467 5694.157227 93.017418 2862.150635 102.327003 2400.761963 104.053337 5018.928223 105.00074 61001.972656 105.069962 13749.974609 117.070129 5839.985352 118.032303 3581.506836 119.085632 37985.191406 122.02684 6317.774902 132.093796 7303.566406 136.111877 317825.625 147.116531 375541.59375 151.057816 4023.161377 160.111343 5236.986816 168.084106 3015.013184 175.147842 91489.757812 192.174454 524806.0 194.099503 49062.617188 204.174377 9476.650391 206.116989 21985.632812 224.1465 6068.297852 234.222458 7970.613281 240.104645 196879.09375 240.130005 2472.228027 250.161835 299667.5625 252.148453 8006.264648 262.179901 48229.394531 296.078217 6233.787598 296.097809 18253.449219 296.111755 15656.703125 296.167236 2645696.5 296.220917 21308.160156 296.235107 22585.457031 296.27243 2823.307129 END IONS BEGIN IONS TITLE=CCMSLIB00016353008 PEPMASS=296.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CS)C(=O)O)cc1 INCHI=InChI=1S/C16H25NO2S/c1-16(2,3)13-8-6-12(7-9-13)5-4-10-17-14(11-20)15(18)19/h6-9,14,17,20H,4-5,10-11H2,1-3H3,(H,18,19) INCHIAUX=SLHQGLOQHFFFGM-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353008 SCANS=9981 57.070721 457405.6875 57.073551 19546.849609 58.761471 10135.367188 58.99588 86183.140625 61.011299 30105.722656 61.63319 11184.404297 74.04026 29822.689453 76.874947 12335.818359 78.712334 13232.771484 81.118378 13291.994141 86.990402 251232.5625 90.037643 1180650.125 90.043602 21716.664062 91.054657 169007.6875 92.549454 21126.986328 92.554176 19813.222656 94.921799 14409.506836 98.24485 14391.999023 98.699982 13653.612305 104.993752 13653.347656 105.000778 310158.3125 105.05265 11730.486328 105.070183 34115.78125 107.795143 14392.3125 108.965012 15609.600586 115.732353 11536.740234 117.070381 20795.142578 118.032333 25324.275391 119.085533 207382.234375 119.484779 13907.671875 121.565903 12762.224609 122.027008 30275.388672 132.093567 40123.371094 136.111862 1581183.5 147.116562 1803515.75 148.112122 23087.261719 151.057114 17505.287109 160.11174 39980.84375 168.084198 37245.230469 175.136063 11600.732422 175.147858 560938.375 175.163132 30111.242188 192.174408 2569387.25 194.099518 204018.421875 204.174774 48042.519531 206.11673 75347.242188 224.146622 13748.391602 240.104675 913289.3125 250.16185 1519038.25 256.34906 13449.554688 262.179504 236457.65625 296.09787 100553.046875 296.112061 96183.179688 296.167206 13589137.0 296.22287 61003.808594 296.236938 95096.796875 296.256744 34745.089844 308.934082 14293.230469 311.849487 14442.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016353009 PEPMASS=249.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCN)cc1 INCHI=InChI=1S/C16H28N2/c1-16(2,3)15-9-7-14(8-10-15)6-4-12-18-13-5-11-17/h7-10,18H,4-6,11-13,17H2,1-3H3 INCHIAUX=VHLAWKGKILAQCZ-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353009 SCANS=9982 54.288311 18019.595703 57.068508 18086.568359 57.07095 33040.765625 58.050652 28139.074219 58.06596 671195.5625 62.30703 44737.605469 72.081268 44228.925781 80.588463 17329.587891 92.552856 135705.453125 95.362602 20908.775391 117.070137 19098.064453 133.581314 20198.300781 136.111603 83248.375 147.116455 127221.507812 147.696304 19095.669922 158.80986 17267.408203 168.632736 19472.294922 175.147934 28491.199219 176.143051 131329.328125 192.15683 30876.728516 192.174515 640781.625 192.188873 12483.923828 192.192627 23844.814453 204.173386 41062.289062 209.065628 18573.091797 218.190186 22036.355469 232.205582 15147723.0 232.253738 106708.179688 249.12207 20648.742188 249.130692 22684.980469 249.178009 157657.484375 249.189285 101420.8125 249.232086 23464016.0 249.274811 171397.46875 249.285339 171980.390625 249.300644 49970.433594 249.315811 33589.492188 250.214859 34556.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016353010 PEPMASS=377.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CCCc1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C21H36N4O2/c1-21(2,3)17-12-10-16(11-13-17)8-7-15-25(5)20(23-4)24-14-6-9-18(22)19(26)27/h10-13,18H,6-9,14-15,22H2,1-5H3,(H,23,24)(H,26,27)/t18-/m0/s1 INCHIAUX=LGAUDDNIXXDPBP-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353010 SCANS=9983 57.07058 224874.59375 70.065842 1585170.25 71.060883 327290.8125 72.044853 82935.742188 72.081253 264299.625 79.237953 75465.015625 84.076981 96556.90625 84.081306 1189398.375 88.08741 8979104.0 88.092377 141613.109375 88.095596 125689.578125 89.901337 82024.4375 90.203972 84886.242188 92.549393 305800.0625 93.966049 78549.398438 94.320862 143591.890625 95.366371 83152.859375 97.076157 336031.40625 98.060226 205460.3125 102.267479 81190.617188 113.071114 929392.625 116.070808 190857.09375 127.086197 87400.640625 128.070312 200813.9375 134.828613 80100.195312 136.11171 180488.734375 140.117691 285842.75 141.101929 904915.625 141.577042 76685.664062 142.133682 1100089.625 147.116592 1149740.125 158.12854 8152680.0 158.139374 142161.65625 168.112595 82995.710938 175.147873 164437.421875 186.12291 660350.75 188.142838 146885.421875 190.159027 305915.34375 192.156433 100042.601562 192.174377 3228389.25 212.984879 82726.703125 234.148636 430161.84375 244.205505 6049854.5 246.22113 14051774.0 262.216736 122097.703125 271.217163 264835.96875 286.226746 127939.164062 287.211456 255396.734375 288.210693 122201.117188 288.242676 2800550.75 289.226654 3301484.75 290.210815 18182240.0 307.237061 92155.515625 315.203491 127079.578125 332.192108 94580.742188 332.232269 2643389.5 333.300903 854556.875 359.278687 304057.46875 360.262634 104004.664062 377.190186 460015.15625 377.210236 258506.203125 377.290253 60648992.0 377.389221 413656.375 377.418915 154026.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353011 PEPMASS=377.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CCCc1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C21H36N4O2/c1-21(2,3)17-12-10-16(11-13-17)8-7-15-25(5)20(23-4)24-14-6-9-18(22)19(26)27/h10-13,18H,6-9,14-15,22H2,1-5H3,(H,23,24)(H,26,27)/t18-/m0/s1 INCHIAUX=LGAUDDNIXXDPBP-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353011 SCANS=9984 57.070629 623923.3125 58.32859 314496.34375 70.06208 340716.6875 70.065811 6375534.0 71.06086 1284538.0 72.081223 1103190.25 81.302742 354589.625 84.07682 481196.03125 84.081306 4343534.5 88.087433 36370268.0 88.092422 519143.4375 92.547523 537065.125 92.553848 1787037.375 94.321037 684741.875 97.076073 1650292.5 98.060143 688485.8125 104.589043 370972.65625 113.071129 4647998.0 116.070419 848192.8125 119.08493 333592.15625 121.939987 373343.75 128.070145 471854.40625 133.485168 346745.25 136.112152 574090.875 140.118011 1342300.25 141.10202 4499353.0 142.13382 4690590.0 143.88739 422581.21875 147.104675 567411.625 147.116425 4330165.0 158.12854 32491376.0 168.112625 550263.75 175.147583 945398.1875 186.107971 496385.03125 186.122955 3016858.75 188.143112 607735.375 190.1586 1177438.375 192.174423 12549167.0 234.148239 2303629.0 234.293732 342195.125 244.18602 343663.71875 244.205399 21414588.0 246.221115 58011396.0 271.217377 1040321.3125 275.937561 357095.625 287.211182 1237962.125 288.242676 11934150.0 289.226624 14552804.0 290.210785 76755184.0 307.236755 442905.78125 331.285126 701112.6875 332.2323 12224539.0 333.30011 4282774.5 359.279541 1336042.0 377.161499 717243.6875 377.190735 1682168.125 377.210907 1580052.875 377.290253 246118256.0 377.389771 1775753.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353012 PEPMASS=377.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O)NC INCHI=InChI=1S/C21H36N4O2/c1-21(2,3)17-12-10-16(11-13-17)8-6-14-24-18(19(26)27)9-7-15-25-20(22-4)23-5/h10-13,18,24H,6-9,14-15H2,1-5H3,(H,26,27)(H2,22,23,25)/t18-/m0/s1 INCHIAUX=GETQOLPECDOIBG-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353012 SCANS=9985 57.07058 224874.59375 70.065842 1585170.25 71.060883 327290.8125 72.044853 82935.742188 72.081253 264299.625 79.237953 75465.015625 84.076981 96556.90625 84.081306 1189398.375 88.08741 8979104.0 88.092377 141613.109375 88.095596 125689.578125 89.901337 82024.4375 90.203972 84886.242188 92.549393 305800.0625 93.966049 78549.398438 94.320862 143591.890625 95.366371 83152.859375 97.076157 336031.40625 98.060226 205460.3125 102.267479 81190.617188 113.071114 929392.625 116.070808 190857.09375 127.086197 87400.640625 128.070312 200813.9375 134.828613 80100.195312 136.11171 180488.734375 140.117691 285842.75 141.101929 904915.625 141.577042 76685.664062 142.133682 1100089.625 147.116592 1149740.125 158.12854 8152680.0 158.139374 142161.65625 168.112595 82995.710938 175.147873 164437.421875 186.12291 660350.75 188.142838 146885.421875 190.159027 305915.34375 192.156433 100042.601562 192.174377 3228389.25 212.984879 82726.703125 234.148636 430161.84375 244.205505 6049854.5 246.22113 14051774.0 262.216736 122097.703125 271.217163 264835.96875 286.226746 127939.164062 287.211456 255396.734375 288.210693 122201.117188 288.242676 2800550.75 289.226654 3301484.75 290.210815 18182240.0 307.237061 92155.515625 315.203491 127079.578125 332.192108 94580.742188 332.232269 2643389.5 333.300903 854556.875 359.278687 304057.46875 360.262634 104004.664062 377.190186 460015.15625 377.210236 258506.203125 377.290253 60648992.0 377.389221 413656.375 377.418915 154026.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353013 PEPMASS=377.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Bourgeonal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O)NC INCHI=InChI=1S/C21H36N4O2/c1-21(2,3)17-12-10-16(11-13-17)8-6-14-24-18(19(26)27)9-7-15-25-20(22-4)23-5/h10-13,18,24H,6-9,14-15H2,1-5H3,(H,26,27)(H2,22,23,25)/t18-/m0/s1 INCHIAUX=GETQOLPECDOIBG-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353013 SCANS=9986 57.070629 623923.3125 58.32859 314496.34375 70.06208 340716.6875 70.065811 6375534.0 71.06086 1284538.0 72.081223 1103190.25 81.302742 354589.625 84.07682 481196.03125 84.081306 4343534.5 88.087433 36370268.0 88.092422 519143.4375 92.547523 537065.125 92.553848 1787037.375 94.321037 684741.875 97.076073 1650292.5 98.060143 688485.8125 104.589043 370972.65625 113.071129 4647998.0 116.070419 848192.8125 119.08493 333592.15625 121.939987 373343.75 128.070145 471854.40625 133.485168 346745.25 136.112152 574090.875 140.118011 1342300.25 141.10202 4499353.0 142.13382 4690590.0 143.88739 422581.21875 147.104675 567411.625 147.116425 4330165.0 158.12854 32491376.0 168.112625 550263.75 175.147583 945398.1875 186.107971 496385.03125 186.122955 3016858.75 188.143112 607735.375 190.1586 1177438.375 192.174423 12549167.0 234.148239 2303629.0 234.293732 342195.125 244.18602 343663.71875 244.205399 21414588.0 246.221115 58011396.0 271.217377 1040321.3125 275.937561 357095.625 287.211182 1237962.125 288.242676 11934150.0 289.226624 14552804.0 290.210785 76755184.0 307.236755 442905.78125 331.285126 701112.6875 332.2323 12224539.0 333.30011 4282774.5 359.279541 1336042.0 377.161499 717243.6875 377.190735 1682168.125 377.210907 1580052.875 377.290253 246118256.0 377.389771 1775753.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353014 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C21H32N2O5S/c1-21(2,3)15-8-6-14(7-9-15)5-4-12-22-16(19(25)26)10-11-18(24)23-17(13-29)20(27)28/h6-9,16-17,22,29H,4-5,10-13H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=KADGNQVKCKQLMQ-IRXDYDNUSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353014 SCANS=9987 54.175591 29606.085938 57.07074 387836.5625 58.995899 43866.96875 62.030682 54954.042969 70.065613 137850.890625 76.021782 65595.898438 84.04493 304696.5625 85.028633 63303.25 86.060493 37860.128906 86.990189 111470.851562 91.054604 769941.6875 98.060364 4140327.25 98.066147 64361.546875 102.055069 91452.617188 105.000839 308666.875 114.055367 74529.875 116.070374 116391.0625 117.069763 156911.265625 119.085663 238823.78125 122.027023 472033.5625 130.049789 2835344.5 130.058167 39885.957031 134.027252 65934.710938 136.111496 114470.695312 142.031952 1474068.25 142.048492 238166.546875 147.116562 387284.78125 170.026642 116524.632812 170.080917 736583.375 173.132339 146001.875 175.148239 81521.632812 188.037262 4202630.5 190.052124 94207.953125 192.158798 59953.023438 192.174637 713557.4375 201.068115 58024.277344 202.122223 820373.1875 216.031799 506255.40625 219.079453 155570.359375 220.13382 48559.703125 230.190155 268999.5625 232.204346 61780.882812 233.209183 159307.421875 234.042587 7276064.5 234.21196 129358.554688 248.058914 72145.515625 248.074478 173644.34375 248.085495 161912.140625 248.127548 27256050.0 248.17012 144993.734375 248.180649 175790.515625 249.129974 47870.859375 258.184448 758462.5 262.853058 50211.464844 276.195374 256443.25 277.732758 45661.828125 304.190002 4578249.5 322.201447 375587.6875 361.194244 81906.148438 379.204163 1725178.25 407.198517 207803.828125 408.354034 67324.03125 424.755371 115772.273438 425.209442 17195370.0 425.306824 937141.0625 425.366547 1144064.75 425.76236 69042.773438 425.810028 260292.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016353015 PEPMASS=425.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C21H32N2O5S/c1-21(2,3)15-8-6-14(7-9-15)5-4-12-22-16(19(25)26)10-11-18(24)23-17(13-29)20(27)28/h6-9,16-17,22,29H,4-5,10-13H2,1-3H3,(H,23,24)(H,25,26)(H,27,28)/t16-,17-/m0/s1 INCHIAUX=KADGNQVKCKQLMQ-IRXDYDNUSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353015 SCANS=9988 57.070808 243897.5 62.030949 31817.490234 68.897392 22152.677734 70.065498 63350.394531 76.02195 47142.464844 84.041199 18116.962891 84.044998 212466.53125 85.028976 31156.150391 86.990227 70021.351562 91.054573 562534.6875 92.552689 91487.703125 98.060417 2437356.0 98.066093 31745.439453 102.055199 83620.390625 105.000977 115202.859375 114.055023 38301.0625 116.070663 44606.894531 117.070007 98088.789062 119.085419 137927.1875 122.019493 32268.876953 122.027023 294634.71875 130.049805 1671406.125 130.05806 20289.931641 134.026352 24533.646484 136.11203 51734.410156 142.032028 788462.6875 142.048477 135615.140625 146.648331 28646.189453 147.116852 237606.5 158.027252 26156.015625 170.027863 27591.798828 170.080795 462346.46875 173.131882 82788.75 175.147064 38037.824219 188.037384 2232348.25 190.052567 59880.386719 192.157135 16493.376953 192.174469 462727.875 198.019455 25833.669922 201.069016 52055.496094 202.122284 466583.28125 206.04715 30551.203125 216.032181 240650.078125 219.079422 86049.890625 219.297714 25950.521484 230.189514 150832.75 232.205429 184426.34375 233.208649 504139.9375 234.042694 4121965.0 234.211517 277062.8125 248.074463 95279.6875 248.085678 84018.570312 248.12767 15307282.0 248.180603 110737.539062 258.184662 407104.53125 260.125824 28879.789062 276.195648 98418.257812 277.264191 24303.732422 304.190186 2608666.75 322.200409 260179.171875 346.724304 26093.652344 351.137787 26614.578125 361.192749 49742.613281 379.204254 953115.8125 407.198334 83533.640625 425.209625 10661758.0 425.374756 712711.4375 442.906708 23280.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016353016 PEPMASS=354.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C19H31NO5/c1-19(2,3)14-8-6-13(7-9-14)5-4-10-20-15(11-21)17(24)18(25)16(23)12-22/h6-9,11,15-18,20,22-25H,4-5,10,12H2,1-3H3/t15-,16+,17+,18+/m0/s1 INCHIAUX=HFGGVELUTDRZCJ-BSDSXHPESA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353016 SCANS=9989 52.494621 25414.972656 56.05032 42842.746094 57.034401 74335.875 57.07085 599808.1875 58.06337 36069.066406 58.065941 518007.71875 60.04517 38766.425781 68.05011 93895.273438 69.030632 50408.988281 69.034172 687121.1875 70.065804 293206.53125 71.049896 41754.949219 72.045082 399097.375 74.060722 2709219.5 74.064407 37173.890625 80.050194 42692.324219 81.033981 323551.6875 82.065536 101352.023438 83.049507 104526.046875 84.044777 73958.695312 84.052132 165769.90625 84.081512 40944.378906 85.024231 52748.882812 85.028961 647081.75 85.317253 30085.306641 86.060547 3299727.0 86.064812 48468.324219 87.044548 62655.546875 88.554947 42647.566406 91.054604 216684.125 92.549637 212468.15625 92.555977 70536.101562 94.065483 102425.765625 97.02877 121350.59375 98.060379 817390.25 99.044434 498288.75 100.076088 173088.734375 101.023811 39542.78125 102.055077 73931.78125 104.070602 48530.886719 105.070053 113903.484375 109.028214 52966.269531 110.060333 487925.09375 110.067688 60449.75 111.044197 303344.59375 112.075943 609591.6875 113.059799 48975.527344 114.055107 157999.359375 115.038803 233919.6875 115.458931 30545.492188 116.070686 135968.84375 117.054848 56505.535156 117.06974 164658.4375 119.085907 236794.8125 120.654556 32394.695312 122.060013 159799.296875 126.054604 60148.921875 127.038857 352296.5 128.070541 602669.9375 129.054581 231309.9375 130.086105 646060.4375 132.065277 40108.773438 132.094193 102585.296875 136.111954 454075.03125 140.059219 48280.027344 140.070374 1589620.125 140.081757 50054.445312 144.065628 82840.882812 145.049286 40645.054688 146.08075 101129.015625 146.096024 136343.09375 147.116592 5540121.0 158.080948 5255799.5 162.075745 59634.757812 164.107285 77490.914062 172.111206 55827.726562 173.132324 431531.375 174.127457 71666.796875 175.147873 889695.1875 176.059952 197925.890625 176.066055 194963.953125 176.091492 28133456.0 176.117004 131804.171875 176.123428 207140.734375 178.122162 211445.40625 186.127731 60180.378906 190.122421 1382055.5 190.136887 33462.765625 192.174515 1375046.875 202.122452 154418.359375 202.159058 52926.636719 204.174744 89867.164062 214.122711 108030.203125 216.137939 99927.726562 216.173447 58800.140625 218.118912 36331.117188 218.189743 84633.945312 220.132202 46259.730469 228.174469 53794.046875 230.189682 481547.78125 232.132782 82349.296875 232.170807 48352.144531 234.184845 1889928.375 242.189819 66848.859375 244.133591 299473.625 244.169037 73693.242188 246.184814 4121844.25 254.191055 46509.898438 258.184967 970192.875 260.199829 218807.71875 262.143585 376205.3125 262.181152 36351.597656 264.194672 87683.382812 270.184814 1413811.875 272.201508 236427.578125 274.179169 108063.554688 276.196198 257524.671875 280.154144 782215.0 282.184448 70084.59375 288.195068 372844.625 290.210022 119732.46875 300.195343 761868.625 306.204407 57172.324219 317.882904 33038.503906 318.20575 4320676.0 336.05954 106689.671875 336.131989 544420.375 336.150269 455666.53125 336.216187 89283360.0 336.301727 572052.9375 336.349335 125679.34375 336.39682 72893.382812 354.136475 131404.0 354.226624 21419018.0 354.318146 125719.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016353017 PEPMASS=482.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C23H35N3O6S/c1-23(2,3)16-8-6-15(7-9-16)5-4-12-24-17(22(31)32)10-11-19(27)26-18(14-33)21(30)25-13-20(28)29/h6-9,17-18,24,33H,4-5,10-14H2,1-3H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32) INCHIAUX=POCBJDAEVTYZKH-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353017 SCANS=9990 53.581051 1053602.75 57.07082 423468.28125 58.995941 123442.601562 61.930408 47797.835938 61.934231 57500.453125 62.030979 60876.195312 63.889351 45314.929688 70.065582 88809.9375 76.017937 79672.9375 76.022133 1730802.125 76.703934 56056.714844 77.418503 53699.074219 84.044952 282041.4375 91.054604 1191261.875 91.060097 78515.171875 92.550377 307305.96875 98.060364 1850242.625 114.037956 91820.21875 114.054832 146745.390625 116.00843 81396.734375 116.016563 1459987.125 119.085632 341008.03125 130.049713 1934635.5 136.111679 74440.804688 142.031967 5757674.5 142.047974 427649.53125 144.011185 1658008.375 147.116882 344183.125 154.896011 61433.316406 160.309021 57411.121094 162.021622 7102575.5 170.026688 3252536.25 170.080933 1094509.625 175.147873 73092.835938 179.048157 8078928.5 188.037109 702182.125 188.055405 183203.171875 192.174469 1225980.75 199.053238 1236243.0 202.122086 802432.5 205.070206 73560.0625 216.032578 198219.3125 227.047668 585541.875 230.190186 200325.46875 245.058487 5583391.5 248.074295 325127.3125 248.085739 198156.3125 248.127563 44282108.0 248.180435 297971.6875 258.185577 142526.59375 273.053284 1031053.375 276.195251 83921.0 291.029114 86305.320312 291.038422 75795.75 291.063751 5186814.0 304.190033 10850152.0 341.206696 54510.613281 361.193634 144517.296875 379.204865 64799.519531 407.198944 1173167.0 418.217285 108484.6875 425.208344 130488.1875 464.219788 289742.84375 482.086792 143174.578125 482.230957 19663780.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353018 PEPMASS=310.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C17H27NO2S/c1-17(2,3)14-8-6-13(7-9-14)5-4-11-18-15(10-12-21)16(19)20/h6-9,15,18,21H,4-5,10-12H2,1-3H3,(H,19,20)/t15-/m0/s1 INCHIAUX=HPIUJRKXVAICFP-HNNXBMFYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353018 SCANS=9991 54.605492 34963.539062 55.344711 40298.839844 56.050331 491795.03125 57.068119 87020.0625 57.070759 1172138.625 61.011162 63700.628906 66.18251 39725.734375 70.065941 74953.835938 73.011292 195802.765625 77.057549 43731.257812 77.544006 164835.03125 77.54792 39588.070312 90.037743 402521.90625 91.055023 211532.984375 92.553726 172361.3125 104.053146 13859232.0 105.070168 185085.203125 114.037361 54110.242188 117.070343 122444.546875 118.032303 111010.71875 119.016167 90806.96875 119.085747 354044.9375 131.086365 69571.929688 132.093353 160976.171875 133.101028 46303.238281 136.042526 142109.359375 136.111649 361237.0 147.116608 7388148.5 148.119598 82007.1875 149.12265 67767.671875 163.621628 42645.265625 173.132126 341412.28125 175.14801 1214190.0 192.174728 698895.3125 208.094864 100462.117188 208.115143 3026785.5 208.135483 80078.0 220.132202 64874.203125 230.190811 341334.34375 236.109329 185277.6875 254.120514 3862868.25 264.177612 19890668.0 276.194794 329739.21875 292.172485 827722.6875 310.107819 441529.375 310.124237 305680.6875 310.182861 72719800.0 310.241608 461398.96875 310.257324 492904.90625 310.278412 186773.625 310.32193 73265.546875 318.239075 45814.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016353019 PEPMASS=310.184 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCN[C@@H](CCS)C(=O)O)cc1 INCHI=InChI=1S/C17H27NO2S/c1-17(2,3)14-8-6-13(7-9-14)5-4-11-18-15(10-12-21)16(19)20/h6-9,15,18,21H,4-5,10-12H2,1-3H3,(H,19,20)/t15-/m0/s1 INCHIAUX=HPIUJRKXVAICFP-HNNXBMFYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353019 SCANS=9992 56.050251 3090.885254 57.070709 17477.439453 77.544449 2457.908691 90.037842 3236.144531 91.182487 1974.490234 92.033493 3623.188232 92.550888 17372.171875 94.921227 2100.176025 104.033508 2579.438965 104.04612 4063.101318 104.053146 103812.578125 105.070053 3695.064697 117.07019 19118.355469 118.072868 3300.597168 119.08567 4735.939453 131.085983 4576.214844 132.093369 4089.914307 136.023117 2882.273682 136.112 3049.91333 137.394974 2057.874512 138.038361 5387.293457 146.394958 2227.07666 147.116592 259149.90625 148.120087 39017.433594 149.123566 27378.445312 160.936279 2347.326904 167.068375 4994.957031 170.441986 2144.493652 173.132233 161533.8125 174.135818 22656.25 175.136902 22740.201172 175.152603 2768.78418 192.174179 5171.150879 206.190094 5005.101074 208.115097 19447.585938 254.120743 28867.621094 264.14975 5595.561523 264.177734 160451.875 310.181274 520322.03125 310.241638 5459.750488 310.255188 4499.486816 END IONS BEGIN IONS TITLE=CCMSLIB00016353020 PEPMASS=300.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCc1c[nH]cn1 INCHI=InChI=1S/C19H29N3/c1-19(2,3)17-9-7-16(8-10-17)6-5-12-22(4)13-11-18-14-20-15-21-18/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,21) INCHIAUX=SWOXLOQVUGJAAN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353020 SCANS=9993 52.879829 212609.9375 63.787651 224453.21875 68.050217 280160.0 71.248718 241454.421875 75.059143 909302.75 77.817291 291182.46875 85.401337 342312.03125 86.713257 292172.59375 92.547867 533065.9375 92.553833 836692.5 97.076393 79413328.0 109.070633 703356.125 109.076218 30344830.0 110.51226 274936.96875 126.102997 482456.34375 147.11676 518178.65625 184.37442 305442.6875 196.186905 282035.28125 204.174591 767019.0625 268.717682 306704.375 271.927338 331446.9375 298.226288 1750861.625 300.092743 502451.46875 300.150787 1175209.5 300.171722 2412147.5 300.187683 2087025.875 300.242676 402430752.0 300.313873 2552800.5 300.351776 380778.96875 300.374451 664247.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353021 PEPMASS=300.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCc1c[nH]cn1 INCHI=InChI=1S/C19H29N3/c1-19(2,3)17-9-7-16(8-10-17)6-5-12-22(4)13-11-18-14-20-15-21-18/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,21) INCHIAUX=SWOXLOQVUGJAAN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353021 SCANS=9994 66.612869 381565.75 68.050232 701078.75 70.288628 395183.78125 75.059372 917343.8125 78.590637 361954.21875 82.281013 377729.4375 92.550072 3495713.25 97.063469 570756.0 97.076408 128010368.0 98.836708 449259.5 100.074608 385456.875 109.068604 1113470.375 109.076248 49861828.0 126.102913 745590.9375 138.100693 442300.1875 204.174271 627216.25 231.076004 451464.4375 252.782059 427370.71875 298.226379 2493322.25 300.171234 3521170.0 300.187744 2692537.5 300.242737 551924672.0 300.31366 3204998.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353022 PEPMASS=300.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCc1c[nH]cn1 INCHI=InChI=1S/C19H29N3/c1-19(2,3)17-9-7-16(8-10-17)6-5-12-22(4)13-11-18-14-20-15-21-18/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,21) INCHIAUX=SWOXLOQVUGJAAN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:4890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353022 SCANS=9995 57.621132 1683.365723 58.525051 1537.79895 69.070641 3380.225586 81.070686 2755.524902 92.551498 3760.364746 93.069946 2218.10376 95.086014 3491.81665 97.076302 14668.999023 105.069817 5138.212891 107.085487 3099.520508 109.076279 3500.164307 109.101898 3560.602783 111.117188 3491.963867 119.085838 9657.483398 121.10128 5041.716797 122.060204 8322.262695 123.11718 3060.408691 131.086166 3262.017578 132.093414 7172.257812 133.101547 6254.834473 135.116455 3202.858643 143.08522 4557.115723 145.10144 7478.289551 147.117294 2799.773926 149.095978 5859.512207 156.51741 2245.186768 157.100662 10854.265625 159.117416 7451.513672 161.132416 5673.546387 163.111298 5177.659668 164.119522 3256.895264 171.116562 14904.288086 173.133331 9434.387695 175.147964 12918.974609 183.116928 3584.590332 185.132446 17219.462891 197.133606 6513.884277 199.147842 11543.910156 207.174072 3774.657227 211.1483 2725.207031 213.164703 6234.546387 215.900864 3136.279785 253.194977 12310.824219 253.882965 5899.96582 255.210266 54737.117188 276.896423 4937.049316 285.221527 3508.727783 289.892395 2383.509033 300.24234 78669.0625 300.321075 2525.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016353023 PEPMASS=322.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCCc1ccc(C(C)(C)C)cc1)CCc1c[nH]cn1 INCHI=InChI=1S/C19H29N3/c1-19(2,3)17-9-7-16(8-10-17)6-5-12-22(4)13-11-18-14-20-15-21-18/h7-10,14-15H,5-6,11-13H2,1-4H3,(H,20,21) INCHIAUX=SWOXLOQVUGJAAN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353023 SCANS=9996 53.605251 1872.381958 55.109501 1877.255493 59.076199 1897.392212 65.83551 1957.839233 70.921661 2203.612793 75.026581 3596.547852 80.555428 5311.143555 88.039726 20292.539062 92.552132 14044.107422 97.44841 2195.782227 104.052841 5555.785645 113.738098 2137.731934 114.054558 12729.735352 138.486343 2396.307129 147.116348 18566.103516 162.0578 18325.3125 163.850525 2263.896973 168.003204 2112.96582 173.131958 15919.55957 218.11644 6493.991699 246.18486 9126.53125 248.128235 3291.778564 249.131241 8106.391602 262.251892 4153.233398 264.177399 3125.308105 278.210693 6738.47998 288.962067 2363.625977 289.236755 2174.90625 322.186157 75301.960938 322.224487 1263538.375 322.305115 9163.861328 322.324097 5236.816895 END IONS BEGIN IONS TITLE=CCMSLIB00016353024 PEPMASS=344.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C20H29N3O2/c1-20(2,3)16-9-7-15(8-10-16)6-5-11-22-18(19(24)25)12-17-13-21-14-23(17)4/h7-10,13-14,18,22H,5-6,11-12H2,1-4H3,(H,24,25)/t18-/m0/s1 INCHIAUX=CQGMOTYRZDWDAA-SFHVURJKSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353024 SCANS=9997 54.646179 3417.415039 56.05027 3158.020508 58.06588 7409.345215 58.18882 3219.862549 66.047707 3093.237793 67.845718 3477.729248 75.059357 5310.438965 81.249733 3154.362549 83.06089 161151.421875 83.065849 8916.861328 86.056374 8906.152344 88.039673 5783.916016 89.060127 4002.908936 92.549583 10816.857422 92.555 5170.520508 95.060944 8246.19043 96.062233 8387.157227 96.068512 260219.765625 97.076347 775135.4375 99.092087 5720.438477 109.07618 895633.3125 110.071373 68904.265625 124.086861 709556.8125 125.070969 37628.636719 125.094688 246027.34375 126.102463 192785.640625 133.085831 6023.025879 138.102768 4534.740234 141.065903 22740.681641 147.116684 10843.619141 153.065552 292345.78125 156.173187 4002.573242 161.132797 4903.559082 192.174194 10405.507812 204.175476 5335.912598 218.189606 27476.898438 244.180161 75058.1875 246.221405 4525.185547 259.21521 13363.807617 269.20224 5445.176758 284.870056 4340.145508 298.226746 15651.023438 298.261108 4510.313965 300.171143 19031.210938 300.242584 3001367.75 300.312958 19755.439453 301.24588 13501.201172 312.251373 5469.284668 326.186707 6092.694824 326.221619 65544.460938 344.144409 25802.398438 344.164185 17589.544922 344.2323 4489786.0 344.300385 38610.503906 344.318817 25781.064453 344.393341 6901.977051 END IONS BEGIN IONS TITLE=CCMSLIB00016353025 PEPMASS=266.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCCCc1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C16H27NS/c1-16(2,3)15-9-7-14(8-10-15)6-5-11-17-12-13-18-4/h7-10,17H,5-6,11-13H2,1-4H3 INCHIAUX=CFNTWUQNDYIDOO-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353025 SCANS=9998 58.259289 99045.359375 60.00349 112139.609375 63.993519 118325.203125 66.547272 163941.75 67.290939 103402.53125 75.015701 136848.109375 75.018257 441315.53125 75.026939 76545472.0 88.650146 104562.625 90.17588 124497.164062 92.548424 269315.78125 92.554703 384590.96875 104.897057 128500.289062 150.12883 126206.984375 170.0569 127419.71875 205.502274 115888.851562 206.19075 280613.375 218.18956 1202475.75 266.117859 178299.0 266.134827 452095.75 266.193146 71620040.0 266.239258 258576.96875 266.252655 468123.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016353026 PEPMASS=305.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCCCc1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C19H32N2O/c1-16(22)21-15-6-5-13-20-14-7-8-17-9-11-18(12-10-17)19(2,3)4/h9-12,20H,5-8,13-15H2,1-4H3,(H,21,22) INCHIAUX=KHCZHZQTIJOMDL-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353026 SCANS=9999 54.467609 217963.484375 54.553711 216966.1875 57.07093 503797.84375 57.790588 188889.828125 60.045391 196927.875 60.991421 184857.640625 63.391071 206571.171875 64.099083 224791.453125 69.217529 170206.0625 72.045029 4183352.0 72.077766 334949.90625 72.081497 5455048.5 76.312721 688212.6875 76.316544 191046.625 86.612602 218996.484375 92.552338 1261045.75 96.081429 210453.25 98.096367 281078.71875 108.62249 216542.625 114.075493 313230.375 114.091476 68751624.0 136.111786 1967369.875 147.116425 2224639.0 175.148376 814197.6875 190.121048 237447.96875 190.159271 791758.75 192.174423 5563888.5 192.190598 411385.0625 245.754852 235038.421875 246.2211 32298326.0 249.195847 1081736.5 259.224243 3891612.0 263.24649 243918.484375 288.231232 2369177.0 305.184265 2487145.5 305.257996 350616256.0 305.330627 2065093.125 305.370605 325697.40625 307.882233 272053.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353027 PEPMASS=305.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCCCc1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C19H32N2O/c1-16(22)21-15-6-5-13-20-14-7-8-17-9-11-18(12-10-17)19(2,3)4/h9-12,20H,5-8,13-15H2,1-4H3,(H,21,22) INCHIAUX=KHCZHZQTIJOMDL-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353027 SCANS=10000 57.07085 310594.34375 59.15601 163760.96875 59.942139 166732.734375 62.522919 189041.125 62.92181 194128.1875 67.759811 178308.875 72.045097 2991856.75 72.081467 4494793.0 76.313217 440770.1875 83.289711 203139.828125 88.805519 201183.6875 92.551323 590653.8125 114.091553 52625336.0 136.112137 1652938.5 147.116898 1959901.375 175.148499 468198.3125 190.123001 254224.140625 190.158783 527100.0 192.174347 4495437.0 220.77623 248219.578125 246.221237 24039248.0 246.247787 469145.8125 249.195816 894277.375 273.304169 268131.625 276.595642 228936.828125 288.232635 1837470.5 305.18457 1810785.5 305.201843 1016188.4375 305.258148 251648864.0 305.330688 1606548.5 305.371124 354641.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016353028 PEPMASS=327.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCCCc1ccc(C(C)(C)C)cc1 INCHI=InChI=1S/C19H32N2O/c1-16(22)21-15-6-5-13-20-14-7-8-17-9-11-18(12-10-17)19(2,3)4/h9-12,20H,5-8,13-15H2,1-4H3,(H,21,22) INCHIAUX=KHCZHZQTIJOMDL-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353028 SCANS=10001 51.906521 1933.289917 53.235001 2119.959961 54.716999 2227.781494 57.070728 56953.246094 58.07394 4167.01709 59.146568 1971.299194 61.718201 2677.879883 81.233833 2145.003906 81.808998 2280.823975 86.381393 2352.141846 91.054749 4876.40625 147.116638 7067.414551 151.624573 2322.336182 184.204605 3060.753906 186.084534 2600.431396 190.158783 317131.65625 191.162292 48050.460938 200.351181 2438.067139 240.814743 2549.789795 246.220734 9522.418945 247.224304 2985.544189 306.267761 127020.929688 306.733368 2644.192383 306.769379 73467.179688 307.270325 19373.388672 324.395142 2567.496582 327.240021 788137.5 327.374939 3652.326904 END IONS BEGIN IONS TITLE=CCMSLIB00016353029 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCO)cc1 INCHI=InChI=1S/C16H27NO/c1-16(2,3)15-9-7-14(8-10-15)6-4-11-17-12-5-13-18/h7-10,17-18H,4-6,11-13H2,1-3H3 INCHIAUX=GSPBKJSRQCXJBN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353029 SCANS=10002 55.951859 140030.4375 57.068459 172478.0625 57.070759 1651040.625 58.065769 236023.84375 62.552681 626845.375 64.071617 134054.703125 64.367111 113482.640625 72.081223 568805.375 76.076088 504394.8125 84.67588 126819.96875 89.984901 161455.828125 91.054657 359422.09375 92.550056 755650.3125 105.070137 218893.953125 117.06974 183699.140625 119.085602 382785.71875 132.093689 146529.21875 136.112091 138528.25 147.116547 8594366.0 175.148148 1023185.5 176.142456 498247.5 192.174973 256032.484375 194.153564 7316956.5 194.171539 311727.0 232.186554 109698.796875 232.205444 5470005.5 250.131485 287481.875 250.146896 489733.28125 250.162018 1899738.25 250.172989 1524822.0 250.216003 253239296.0 250.259384 1306666.0 250.269989 1937673.75 250.285934 642116.0625 250.300644 304559.0625 250.330444 196403.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016353030 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCO)cc1 INCHI=InChI=1S/C16H27NO/c1-16(2,3)15-9-7-14(8-10-15)6-4-11-17-12-5-13-18/h7-10,17-18H,4-6,11-13H2,1-3H3 INCHIAUX=GSPBKJSRQCXJBN-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353030 SCANS=10003 50.4305 23431.910156 51.237141 16693.615234 56.50251 19073.650391 57.068451 18713.880859 57.070759 180361.125 58.065842 18490.248047 62.552719 74736.1875 64.137917 18660.28125 72.081413 56079.472656 75.725166 18375.777344 76.076302 41166.691406 91.054604 41013.957031 92.551247 138778.15625 105.070503 29138.15625 117.070587 38207.125 119.08593 50328.257812 132.093201 52118.371094 133.101227 23705.832031 133.663086 23058.757812 147.116623 961131.625 175.147873 145921.578125 176.142944 65955.90625 192.175339 32255.328125 194.153748 772929.8125 201.799515 27881.294922 232.205719 600747.0 248.724075 25590.341797 250.146942 70853.8125 250.161942 238558.265625 250.172974 163247.84375 250.21611 31370024.0 250.25914 191401.953125 250.269943 228355.5 250.285522 83217.453125 250.300613 33913.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016353031 PEPMASS=263.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Bourgeonal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNCCCCN)cc1 INCHI=InChI=1S/C17H30N2/c1-17(2,3)16-10-8-15(9-11-16)7-6-14-19-13-5-4-12-18/h8-11,19H,4-7,12-14,18H2,1-3H3 INCHIAUX=QALOQINCUBSXPA-UHFFFAOYSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353031 SCANS=10004 51.884022 12838.775391 54.534821 14475.738281 55.055199 13362.105469 57.06831 27186.464844 57.070648 104553.507812 57.073051 11686.12207 60.49807 14486.072266 61.55431 70638.25 65.10759 17431.107422 65.810768 48073.164062 66.377441 15898.255859 72.073082 106243.335938 72.074783 62460.117188 72.081467 14473887.0 72.089706 111997.9375 72.097397 23410.199219 75.110748 16686.84375 82.9506 15014.704102 84.081657 17638.703125 85.278198 14408.369141 91.054741 38949.34375 92.550293 42879.914062 94.754753 15518.885742 117.070557 33391.359375 119.086197 39423.96875 132.080673 31548.757812 132.094421 28062.113281 136.111877 319622.71875 140.206512 17147.9375 147.116501 456553.875 150.448395 21079.703125 154.980179 16036.112305 170.866318 17767.658203 175.148285 78185.921875 190.158478 313022.5625 192.174484 2512264.25 230.191101 24747.224609 231.197067 21665.835938 246.153168 78589.953125 246.168335 227461.6875 246.178818 153863.65625 246.221222 33370402.0 246.262558 174818.78125 246.273972 248920.375 246.288849 91214.328125 246.318832 30184.326172 263.189087 141825.78125 263.200989 100727.515625 263.247711 22754056.0 263.292511 142597.71875 263.305969 150677.78125 263.356232 20159.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016353032 PEPMASS=336.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO2S/c1-5-13-23-14-17(18(21)22)20-12-6-7-15-8-10-16(11-9-15)19(2,3)4/h5,8-11,17,20H,1,6-7,12-14H2,2-4H3,(H,21,22)/t17-/m0/s1 INCHIAUX=HHTZNQGEJHOXNX-KRWDZBQOSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353032 SCANS=10005 55.00367 46332.132812 57.070831 142975.28125 58.995972 95950.75 60.133659 48191.066406 72.137527 47870.585938 73.00296 107083.359375 73.011307 17373892.0 73.029427 52745.167969 84.640297 57633.8125 86.990532 149603.515625 88.022018 624002.5 90.037697 107548.242188 92.550247 305513.40625 95.060867 202574.75 99.026558 246353.828125 101.042297 71589.320312 106.331329 54479.476562 117.069832 55567.457031 133.03418 613338.5 134.026962 171095.9375 136.111969 685438.4375 139.765213 50004.226562 145.007782 442476.65625 145.013275 267885.0625 145.031586 52835620.0 145.050781 242926.421875 145.055374 316442.15625 147.116547 868997.9375 160.112183 135763.578125 173.132446 122276.257812 175.148453 182040.953125 192.083328 83541.65625 192.174423 8868591.0 204.174484 250244.0 206.118195 332318.3125 212.999557 61434.824219 216.174286 65358.75 248.146347 1162158.625 250.16127 290987.78125 262.179565 1260073.75 280.136658 70355.492188 290.193298 167704.484375 294.151581 1724325.5 336.198547 35122428.0 336.26474 347381.6875 336.28064 164099.171875 336.304535 81412.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016353033 PEPMASS=336.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO2S/c1-5-13-23-14-17(18(21)22)20-12-6-7-15-8-10-16(11-9-15)19(2,3)4/h5,8-11,17,20H,1,6-7,12-14H2,2-4H3,(H,21,22)/t17-/m0/s1 INCHIAUX=HHTZNQGEJHOXNX-KRWDZBQOSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353033 SCANS=10006 57.070801 275781.1875 61.146549 69639.929688 73.01133 24681174.0 74.954102 66325.070312 86.990517 259227.84375 88.022049 907791.125 88.040024 127270.632812 90.037598 127187.976562 92.549599 390223.59375 92.555847 148567.90625 97.919662 73027.242188 99.026657 286248.8125 119.085457 109461.164062 129.190765 85302.898438 134.026749 234033.109375 136.112076 983923.0625 142.093384 94034.210938 145.001129 205588.65625 145.007874 545922.25 145.013245 390699.03125 145.023148 1414317.75 145.031586 69058944.0 145.050842 270692.0625 145.05542 468616.4375 145.062164 153793.0 147.11647 1065431.625 147.951675 88991.773438 160.111893 285058.96875 173.13269 126791.398438 175.148041 287129.40625 192.174454 11477282.0 204.174881 247812.75 206.117706 343920.75 216.173187 89194.335938 238.088989 137737.4375 248.146301 1337220.25 250.162094 361437.1875 262.179474 1742328.125 290.193298 322344.46875 294.151917 2037873.625 336.198303 40437088.0 336.281372 240261.234375 340.09079 88094.992188 355.643311 90723.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016353034 PEPMASS=358.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Bourgeonal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCc1ccc(C(C)(C)C)cc1)C(=O)O INCHI=InChI=1S/C19H29NO2S/c1-5-13-23-14-17(18(21)22)20-12-6-7-15-8-10-16(11-9-15)19(2,3)4/h5,8-11,17,20H,1,6-7,12-14H2,2-4H3,(H,21,22)/t17-/m0/s1 INCHIAUX=HHTZNQGEJHOXNX-KRWDZBQOSA-N PUBMED=Bourgeonal_Amine_batch5_P5_B2.mzML:scan:655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353034 SCANS=10007 58.06575 3857.513184 58.08099 2086.309814 64.602417 1874.567139 66.330116 2165.836182 72.081093 2045.013916 72.630943 2066.838135 92.551399 4394.113281 95.010513 5498.749512 102.446869 2274.42334 103.24482 2793.595947 104.49604 2220.055664 109.076172 10449.566406 118.091293 2317.05249 130.822784 2251.100586 138.102341 6256.687988 139.018707 6539.655273 153.066269 2954.184814 167.013535 191453.875 186.220535 3769.743164 272.143524 5192.463379 314.258514 39452.734375 358.180267 362825.125 358.244446 31778.138672 358.287231 3208.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016353035 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C14H29NO2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17) INCHIAUX=GPUFWLRRHPFFDL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353035 SCANS=10008 56.848579 47844.445312 57.068081 127732.273438 57.070702 1324303.125 57.07349 58555.636719 58.065948 873022.5 60.59486 47831.890625 61.055641 162755.9375 61.058449 54454.589844 62.753738 50162.171875 71.086258 974493.25 71.213692 44924.953125 77.357674 45225.664062 85.10173 671000.5 90.049713 83340.453125 90.055443 2179275.25 92.55204 193867.21875 104.053017 54523.46875 120.376831 57997.125 123.980743 55556.464844 137.013809 57836.132812 147.373978 53915.875 198.18309 509100.0625 198.1922 317613.875 198.221375 68248152.0 198.259506 424747.75 244.159622 177224.625 244.174316 542572.875 244.186539 319402.125 244.226746 70613648.0 244.268463 363925.125 244.278854 465130.84375 244.336578 67539.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016353036 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C14H29NO2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17) INCHIAUX=GPUFWLRRHPFFDL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353036 SCANS=10009 50.461361 81117.554688 57.070728 951988.5625 57.953171 88201.320312 58.06599 642987.0625 61.055691 146670.015625 71.086327 671236.8125 71.494476 79840.96875 85.101593 421142.15625 88.622803 103849.390625 90.050323 127685.875 90.055473 1434527.375 91.310577 80142.890625 92.551048 568754.3125 108.722168 88400.765625 128.981522 79183.4375 167.019211 107521.851562 198.221436 47783388.0 198.25885 335392.875 219.892731 110824.03125 244.174347 444490.84375 244.1866 243827.84375 244.226791 61129360.0 244.278183 427749.5 263.839752 100028.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016353037 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-2-3-4-5-6-7-8-9-10-13-20-15(16(22)23)12-11-14-21-17(18)19/h15,20H,2-14H2,1H3,(H,22,23)(H4,18,19,21) INCHIAUX=YJZXSPZJYFFJNY-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353037 SCANS=10010 50.576752 430017.21875 55.029949 489842.09375 57.068451 585817.5625 57.07085 1189433.5 60.053371 1058750.0 60.05648 31707520.0 60.059132 374475.5 60.0597 541496.3125 63.84026 483765.125 67.559502 828511.1875 70.06588 46548924.0 70.068947 915476.5 71.049927 499809.625 71.086533 817155.375 72.081497 16270790.0 72.085548 614272.625 82.321274 1095945.875 84.081398 3314350.5 92.5494 1268301.125 92.554802 949558.375 97.076393 9687580.0 98.060501 4515757.0 106.333183 525136.3125 108.858971 590550.3125 112.087219 47889352.0 113.071167 5817289.0 114.102821 80760608.0 116.070824 25221732.0 116.318153 598194.4375 126.170479 546961.375 130.089676 821355.125 130.097473 52155640.0 140.081329 3751123.75 141.065689 1470782.125 158.078629 1199955.875 158.092255 90691320.0 165.919067 649744.4375 168.402695 682047.6875 172.205612 4471259.5 219.093491 585925.0 224.23703 148024000.0 226.206619 939104.1875 226.252655 192385520.0 241.906342 571220.8125 242.248138 824414.75 251.249161 2618919.0 252.231476 3149154.25 265.254791 603269.875 266.258514 1316321.75 268.274719 3023328.25 269.258301 8232580.5 270.182495 2642040.0 270.242401 357023200.0 270.289246 1242778.75 270.303253 2356124.0 270.320679 942725.3125 276.927643 571539.125 283.28537 8644153.0 285.301025 9768316.0 311.279907 15337974.0 312.264069 12372267.0 329.208344 3212627.75 329.227478 1797776.75 329.290558 486869152.0 329.371918 3070373.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353038 PEPMASS=329.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C17H36N4O2/c1-2-3-4-5-6-7-8-9-10-13-20-17(19)21-14-11-12-15(18)16(22)23/h15H,2-14,18H2,1H3,(H,22,23)(H3,19,20,21) INCHIAUX=WIQUADSRLBLQHT-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353038 SCANS=10011 50.576752 430017.21875 55.029949 489842.09375 57.068451 585817.5625 57.07085 1189433.5 60.053371 1058750.0 60.05648 31707520.0 60.059132 374475.5 60.0597 541496.3125 63.84026 483765.125 67.559502 828511.1875 70.06588 46548924.0 70.068947 915476.5 71.049927 499809.625 71.086533 817155.375 72.081497 16270790.0 72.085548 614272.625 82.321274 1095945.875 84.081398 3314350.5 92.5494 1268301.125 92.554802 949558.375 97.076393 9687580.0 98.060501 4515757.0 106.333183 525136.3125 108.858971 590550.3125 112.087219 47889352.0 113.071167 5817289.0 114.102821 80760608.0 116.070824 25221732.0 116.318153 598194.4375 126.170479 546961.375 130.089676 821355.125 130.097473 52155640.0 140.081329 3751123.75 141.065689 1470782.125 158.078629 1199955.875 158.092255 90691320.0 165.919067 649744.4375 168.402695 682047.6875 172.205612 4471259.5 219.093491 585925.0 224.23703 148024000.0 226.206619 939104.1875 226.252655 192385520.0 241.906342 571220.8125 242.248138 824414.75 251.249161 2618919.0 252.231476 3149154.25 265.254791 603269.875 266.258514 1316321.75 268.274719 3023328.25 269.258301 8232580.5 270.182495 2642040.0 270.242401 357023200.0 270.289246 1242778.75 270.303253 2356124.0 270.320679 942725.3125 276.927643 571539.125 283.28537 8644153.0 285.301025 9768316.0 311.279907 15337974.0 312.264069 12372267.0 329.208344 3212627.75 329.227478 1797776.75 329.290558 486869152.0 329.371918 3070373.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353039 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-13(15(19)20)12-14(16)18/h13,17H,2-12H2,1H3,(H2,16,18)(H,19,20) INCHIAUX=DUOVIAJNZUWZBG-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353039 SCANS=10012 51.42271 53197.589844 51.515621 59048.890625 57.04808 95882.679688 57.070759 585854.125 60.042301 93321.078125 60.045231 1550734.125 60.466381 59071.652344 60.693409 50198.683594 66.636574 54832.632812 69.951233 54849.652344 70.065887 189680.78125 71.086227 673217.75 71.807007 73666.671875 74.024406 318889.96875 83.086029 76232.023438 85.101723 870447.6875 86.096947 208960.171875 87.055763 96401.367188 87.100601 118353.109375 87.92527 66872.101562 88.039833 15668917.0 90.243584 63092.898438 92.548691 96548.6875 92.553658 137123.953125 97.101334 131922.046875 99.116913 163030.46875 100.112267 81589.296875 101.07132 143858.890625 116.034477 171158.5 116.070824 114356.664062 117.764977 63212.757812 121.146896 70996.492188 133.060623 161364.890625 150.224609 70704.0625 155.17955 157557.171875 172.205353 217745.828125 182.190231 572748.25 198.221786 214096.515625 224.201416 365208.0625 224.23645 524062.09375 228.059555 79811.070312 228.149124 176967.546875 228.195511 30519830.0 228.242905 222970.453125 240.267914 611967.6875 241.227341 8313251.0 241.271179 9199805.0 242.21051 162045.578125 257.57547 67827.203125 269.257935 320797.8125 270.205811 4236347.5 270.241638 919010.3125 286.600464 71128.429688 287.232025 32085682.0 287.276123 6805274.5 287.299744 173965.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016353040 PEPMASS=287.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-13(15(19)20)12-14(16)18/h13,17H,2-12H2,1H3,(H2,16,18)(H,19,20) INCHIAUX=DUOVIAJNZUWZBG-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353040 SCANS=10013 52.228729 100464.570312 55.055199 98110.132812 56.26445 101690.898438 57.048092 150386.015625 57.070721 2006227.75 57.073219 195228.578125 60.042301 246576.578125 60.045219 4544010.0 60.79678 102642.289062 63.11713 97018.945312 69.07061 237593.15625 71.086227 2043526.0 71.806862 230382.859375 73.244133 108973.273438 74.024384 929812.5 74.801804 132851.109375 76.039757 126623.15625 78.969307 123625.078125 83.086121 338903.15625 83.551369 107580.46875 84.04493 199944.109375 85.101677 2501233.5 87.055862 281979.09375 88.028816 251807.78125 88.039833 48504840.0 88.050873 240338.71875 92.549263 288951.34375 92.555107 267473.3125 97.101753 433944.40625 99.117081 412358.1875 101.071564 475049.9375 102.381554 119000.140625 107.175789 127229.554688 112.814217 122509.976562 113.132713 178308.15625 116.034393 468567.40625 116.070847 167732.6875 120.555527 145375.140625 131.685501 119066.796875 133.060791 350677.8125 153.154266 148125.5 155.179901 364626.5625 172.205505 326333.0 182.190109 1456520.0 198.221436 625889.875 224.200592 1437638.25 224.237274 264210.4375 228.135834 207412.140625 228.149185 565656.1875 228.195526 87046880.0 228.231903 367557.90625 228.242813 568628.5625 241.22699 24416944.0 242.210022 480787.96875 253.932358 147550.015625 270.205963 12547084.0 270.240387 480175.25 287.165375 498027.21875 287.232422 88921352.0 287.283569 527513.9375 287.299622 592570.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353041 PEPMASS=309.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-13(15(19)20)12-14(16)18/h13,17H,2-12H2,1H3,(H2,16,18)(H,19,20) INCHIAUX=DUOVIAJNZUWZBG-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353041 SCANS=10014 53.961521 1683.020386 54.443481 1924.231323 62.070641 2322.163574 81.825241 1963.546753 83.061028 5482.493164 92.547607 3527.54248 92.553978 8845.447266 95.060989 2845.878906 102.405792 2048.686768 110.021187 2767.676025 120.989891 4278.352051 121.064697 5713.248535 132.083694 8332.758789 137.84259 2293.918945 138.016022 58585.789062 141.431473 2033.140991 155.081665 2636.25 182.083801 6972.274902 206.187775 33509.207031 220.203613 2840.170166 224.197937 8917.297852 230.211884 3575.314941 250.151291 5073.056641 250.177322 106053.523438 262.228119 2650.367188 263.230713 21106.087891 264.243103 43078.042969 265.22345 5116.384277 265.246429 15125.972656 266.25946 3230.349365 291.204742 3834.85498 306.519135 2836.855469 309.230988 351556.09375 310.248077 36407.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016353042 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-10-11-16-13(15(19)20)12-14(17)18/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=UXQDYYUJZMAZHR-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353042 SCANS=10015 53.803509 57185.28125 55.036221 54274.738281 55.062771 57956.464844 55.327381 47855.589844 57.070728 888351.25 60.045231 751581.5625 67.912308 49387.027344 71.08622 998008.875 72.052917 66320.421875 74.024246 512935.375 74.027199 46017.84375 74.273293 49196.429688 83.086037 115562.078125 84.045036 250963.34375 85.101761 1052537.125 87.024689 51645.621094 88.039841 12524101.0 89.038193 78660.484375 89.043137 477175.3125 97.101784 111055.601562 99.117233 152617.0 102.055252 1014889.75 116.034431 726298.625 127.39875 70405.953125 128.013367 54258.378906 134.044586 1246471.125 155.178619 93665.25 182.190231 337047.3125 199.225098 69085.90625 200.199982 77370.679688 224.201431 106374.703125 225.240555 94082.09375 228.195557 21218720.0 228.214188 265970.5 229.198853 4513525.0 240.267471 248910.53125 241.225906 103876.984375 241.271591 130559.882812 242.159439 81546.648438 242.210739 13783523.0 242.230499 877933.25 242.274261 844984.875 270.20816 65526.246094 271.208405 742597.1875 271.244629 288023.15625 288.215088 35455468.0 288.281769 788637.0625 288.304871 85811.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016353043 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-10-11-16-13(15(19)20)12-14(17)18/h13,16H,2-12H2,1H3,(H,17,18)(H,19,20) INCHIAUX=UXQDYYUJZMAZHR-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1079 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353043 SCANS=10016 55.140511 109200.28125 57.070759 1327838.75 60.04525 905616.0625 63.464149 140633.921875 71.086243 1172920.0 71.089684 135024.203125 74.02459 528199.125 84.045021 262534.625 84.244431 132396.1875 85.101799 1350305.625 88.034882 266137.40625 88.039818 14303742.0 89.04319 170299.359375 90.962143 160158.9375 92.550529 640315.1875 97.101357 231628.375 99.117317 176589.265625 101.224129 154923.75 102.055328 1019025.125 113.736099 168092.921875 116.034462 1195552.5 134.044632 1888235.75 154.131302 144744.8125 182.190231 335689.125 203.171722 182596.6875 228.195511 30680712.0 229.198776 1932532.375 242.210892 20376372.0 242.229538 737956.6875 258.165588 148719.75 271.210052 313926.125 271.245911 511670.4375 288.215912 57234808.0 288.282715 423974.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016353044 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-13-17-14(16(20)21)11-12-15(18)19/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=FESYHEYXOBEKDT-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353044 SCANS=10017 57.070789 150707.28125 58.074291 20314.921875 70.065941 26568.492188 71.086189 115367.78125 75.557449 21861.925781 84.03981 34555.335938 84.044952 823958.8125 84.081383 368946.21875 84.086128 26804.810547 85.028999 133117.40625 85.048477 53961.847656 85.08461 146360.09375 85.101677 82153.054688 88.022018 23806.041016 88.039703 24606.369141 92.548927 37827.824219 92.554939 27236.935547 98.06044 769295.8125 99.063812 76279.539062 102.055313 193593.5625 116.070908 73847.21875 130.04985 2608738.75 130.086304 160034.859375 131.033691 66078.914062 131.053284 514816.1875 131.08963 95054.4375 148.060287 117755.554688 153.026276 12820.513672 172.205704 195644.921875 173.209045 71185.34375 173.804321 13984.936523 208.206543 16300.763672 210.221832 97194.8125 228.195251 30187.148438 238.216171 755817.5 238.253662 49675.503906 239.218704 550062.0 239.255157 534766.4375 242.19165 42391.824219 242.211044 60359.523438 243.212891 26693.083984 256.226227 3914682.25 256.246704 153178.84375 256.282837 43125.191406 284.221802 629804.375 284.276855 105122.054688 285.223694 1308687.125 285.259918 1035448.75 285.289307 22153.800781 285.308014 24385.841797 302.230103 8114031.5 302.286957 623904.5 302.321198 45626.960938 302.340942 23794.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016353045 PEPMASS=302.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-13-17-14(16(20)21)11-12-15(18)19/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21) INCHIAUX=FESYHEYXOBEKDT-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1073 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353045 SCANS=10018 53.51088 70480.679688 55.097511 66463.890625 57.070751 462039.46875 69.451553 121029.171875 71.086113 386914.25 75.557083 128048.140625 84.044907 2158694.75 84.081177 360434.5625 85.029083 454288.34375 85.084633 106466.507812 85.10157 245630.125 92.549156 195225.390625 92.554733 191842.734375 98.054321 149808.03125 98.06044 2250017.5 102.055344 571153.125 107.538269 91152.859375 114.366692 83608.820312 116.070862 416069.96875 130.04982 6047837.5 130.057724 64821.160156 130.086136 210173.75 131.033661 274375.21875 131.052963 175548.953125 131.089462 148565.21875 148.060699 474469.78125 171.117783 117316.484375 172.20636 553207.625 210.221191 308111.25 238.216141 2725350.0 239.21936 162464.109375 239.256195 709693.4375 256.226593 15835716.0 284.221741 2596488.0 285.224518 284161.4375 285.261139 1218101.25 302.231934 33659168.0 302.288177 994530.1875 320.196198 102461.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016353046 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-10-13-18-14(16(20)21)11-12-15(17)19/h14,18H,2-13H2,1H3,(H2,17,19)(H,20,21) INCHIAUX=SYJOWNLXAZJLIN-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353046 SCANS=10019 56.050308 56110.328125 57.06839 63924.292969 57.070789 598005.5625 58.847439 42614.796875 63.66906 40101.0 65.437523 51982.820312 66.446838 50023.050781 71.054291 63155.585938 71.086304 456957.15625 71.539703 55163.15625 75.310699 65112.949219 84.044952 3937469.75 84.048653 67659.695312 84.050217 93382.828125 84.076157 87526.570312 84.081352 2834909.25 84.085503 44276.164062 85.028938 327993.1875 85.101784 384488.0 86.648933 59206.074219 92.551666 182115.328125 98.060417 4303980.0 102.055313 625847.1875 112.039543 92549.046875 112.076073 85198.40625 130.029984 167055.90625 130.049866 30317646.0 130.065491 153865.625 130.070221 192985.125 130.08609 1330932.125 172.205795 988536.875 200.164764 128572.195312 210.221466 524152.40625 238.196442 138375.0625 238.216599 12897625.0 238.253296 3404189.25 240.270248 58840.933594 242.210938 309780.46875 255.214432 71152.125 255.221054 77735.320312 255.242661 6581100.0 256.227264 247151.484375 256.263855 153515.09375 260.222473 141337.96875 263.628296 59019.273438 283.274261 644899.0625 284.156555 211179.1875 284.195679 370893.8125 284.222107 27079758.0 284.257904 6657097.0 284.284119 145084.609375 301.177185 274760.8125 301.219727 504689.4375 301.248657 32901758.0 301.284515 4489651.5 301.304382 130241.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016353047 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-10-13-18-14(16(20)21)11-12-15(17)19/h14,18H,2-13H2,1H3,(H2,17,19)(H,20,21) INCHIAUX=SYJOWNLXAZJLIN-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353047 SCANS=10020 55.657848 65397.222656 57.070839 628160.1875 71.054527 81571.828125 71.086243 590207.5625 71.907997 78764.546875 84.044983 4714535.0 84.050201 129362.460938 84.081253 580656.5 85.028961 351377.125 85.049393 65959.28125 85.101913 378446.75 92.551697 330528.75 98.060448 4845629.0 102.055367 739245.9375 112.039597 86494.179688 130.023926 134466.78125 130.03006 235850.265625 130.049866 39583920.0 130.086395 226329.421875 147.630814 78330.117188 165.017334 90954.445312 168.481308 76687.328125 172.205673 1153154.0 210.222 514028.59375 210.239334 77557.984375 238.216187 17163464.0 238.254578 608751.625 255.242706 8591473.0 256.22641 409327.78125 260.221466 206881.921875 283.274658 187942.6875 284.197388 629087.75 284.221619 34462224.0 284.253967 1186039.375 287.768494 82652.375 301.177826 272938.21875 301.248199 41738540.0 301.276123 1165596.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353048 PEPMASS=323.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-10-13-18-14(16(20)21)11-12-15(17)19/h14,18H,2-13H2,1H3,(H2,17,19)(H,20,21) INCHIAUX=SYJOWNLXAZJLIN-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353048 SCANS=10021 50.001339 1806.313599 53.292179 1768.177856 54.589882 1757.909424 54.67569 1872.689819 60.459179 1666.720459 64.778633 2173.534668 66.384499 1971.22644 83.785141 2108.010254 92.463287 2399.882812 92.548622 4895.812012 92.554527 4275.823242 105.206047 1904.078125 124.036888 33105.078125 137.232147 2443.858154 152.03186 17694.322266 171.334579 2735.302002 198.221115 3693.169678 229.199097 3169.897949 244.621307 2651.255859 257.229828 3085.641846 261.228973 6249.28125 265.245758 4816.126465 277.224701 2243.847656 278.207428 3405.023926 282.20459 14452.227539 282.260895 4374.637207 305.219391 480191.84375 306.167542 4632.534668 306.203186 103238.757812 323.230133 353459.6875 323.264709 22649.494141 323.33963 29215.246094 347.230133 3753.084961 END IONS BEGIN IONS TITLE=CCMSLIB00016353049 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13(15)16/h14H,2-12H2,1H3,(H,15,16) INCHIAUX=QZVLLXPELCRVPR-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353049 SCANS=10022 53.07563 26415.802734 53.45998 22524.523438 57.07074 1043042.4375 57.551861 44673.816406 71.082512 48468.535156 71.086197 752581.3125 71.843811 26594.441406 76.03553 63033.3125 76.039963 1586198.375 85.101753 483916.71875 89.506432 28175.435547 92.550781 123971.960938 97.101593 31675.667969 134.842209 28174.761719 184.205765 9492018.0 192.225983 41336.152344 230.163452 180425.9375 230.17421 166278.5 230.211121 27555766.0 230.25827 184961.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016353050 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13(15)16/h14H,2-12H2,1H3,(H,15,16) INCHIAUX=QZVLLXPELCRVPR-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353050 SCANS=10023 57.06805 364592.5 57.070702 4576967.0 57.551998 345057.90625 71.086197 3133968.25 76.035522 296367.625 76.03994 8624660.0 79.376343 182344.171875 85.101723 2823971.25 88.040031 161355.703125 92.550003 780551.25 101.002457 175373.8125 105.013008 155636.203125 149.355606 167253.4375 176.675079 179239.734375 184.205734 47438152.0 224.927872 171621.484375 230.163376 1125121.875 230.174011 649318.0 230.211044 152617792.0 230.249115 883658.3125 230.258804 1029683.625 230.285568 297600.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016353051 PEPMASS=329.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H36N2O3/c1-4-5-6-7-8-9-10-11-12-13-19-14-16(21)20-17(15(2)3)18(22)23/h15,17,19H,4-14H2,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=VJDYACKPZLSPJV-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353051 SCANS=10024 55.055302 4218.543457 57.068539 4327.915039 57.070961 16656.398438 60.05645 25973.8125 69.632248 4034.357178 70.065849 39507.996094 71.086517 7687.245605 72.081543 74874.796875 82.318497 8283.316406 83.08622 9156.439453 84.081253 6859.996094 85.101723 7612.335449 92.547607 9995.480469 92.553993 16199.681641 97.101433 8236.176758 98.059837 5647.279297 109.945778 5253.071777 112.087196 40170.539062 114.102737 58183.679688 116.070717 16000.379883 118.078239 9969.986328 118.086456 128048.632812 124.008369 4637.382812 129.102478 34204.699219 130.097488 35331.25 142.206772 5498.921387 158.059708 7392.526855 158.0923 74642.28125 172.206406 7460.506836 175.10733 12179.125 184.141327 6669.163086 184.171417 38044.136719 184.205826 6859272.5 184.240234 43489.898438 198.221588 13432.397461 214.180283 8448.681641 224.236938 120013.804688 224.258102 3763.739258 226.230408 8547.520508 226.252487 158285.6875 230.210648 12746.938477 269.259186 10027.086914 270.199554 6912.45166 270.212311 9793.75 270.24234 333133.84375 270.264832 6140.348633 271.244537 8079.032227 283.273804 108510.546875 285.29953 7158.404297 311.246765 79287.742188 311.27948 12993.201172 312.263641 18045.037109 329.150604 8775.292969 329.196625 22620.783203 329.27951 4026204.0 329.362793 24238.580078 329.38205 11264.051758 END IONS BEGIN IONS TITLE=CCMSLIB00016353052 PEPMASS=310.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20-15/h13-14,16,19H,2-12H2,1H3,(H,18,20)(H,21,22) INCHIAUX=UCCCSAXDPFDZQD-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353052 SCANS=10025 57.071209 163099.4375 66.059662 633456.9375 66.062576 144551.46875 71.463623 182174.640625 75.358757 215792.015625 76.955788 165562.84375 77.56086 421569.6875 80.205406 140457.03125 81.045387 233403.09375 82.054199 530900.0 83.060951 23433964.0 88.206871 152661.5625 92.551971 637441.9375 93.045471 398106.34375 95.060783 8491175.0 97.303284 155409.96875 99.19194 151310.34375 109.063873 787711.125 110.0653 126968.15625 110.071503 5785004.0 111.055237 397678.78125 112.087448 262775.5 112.390129 197383.765625 124.086967 7839658.0 127.563873 148344.1875 139.050323 553154.6875 139.229218 150988.03125 156.077133 264493.5625 160.182953 173762.671875 161.206146 194209.359375 161.796631 161506.421875 162.048874 165833.3125 170.190399 1771676.25 172.205444 1092935.125 182.189667 419489.90625 184.205841 3423222.75 228.195206 495992.1875 247.216278 393818.34375 249.279144 201732.828125 262.167786 232465.9375 264.133179 350171.90625 264.166687 671901.0625 264.184601 1671308.75 264.19632 1470949.125 264.243073 257935376.0 264.288635 1347268.25 264.301788 1722013.75 264.318695 654301.0 266.258606 21359214.0 266.340424 178745.21875 266.351532 168827.28125 292.23761 1918966.875 310.152496 385756.125 310.173889 1197629.0 310.188599 897877.5 310.248322 175385296.0 310.307373 1135237.25 310.322418 1256240.625 310.344177 390768.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016353053 PEPMASS=310.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20-15/h13-14,16,19H,2-12H2,1H3,(H,18,20)(H,21,22) INCHIAUX=UCCCSAXDPFDZQD-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353053 SCANS=10026 57.071072 95256.226562 66.059753 147970.234375 69.451477 83366.960938 77.560806 120006.976562 82.049637 83795.671875 82.053917 166702.546875 83.053787 95915.179688 83.060989 8421977.0 83.065422 129030.148438 92.548958 235306.046875 92.555183 182235.9375 93.045372 85370.546875 95.054817 143081.8125 95.060837 2888072.25 109.063812 340311.6875 110.071571 1943319.75 111.055489 202517.78125 124.077942 115306.375 124.08709 2833891.25 139.049774 182686.34375 140.016556 87411.226562 156.07785 91328.5625 170.190247 615182.8125 172.205231 449344.6875 184.205994 1212795.75 228.194885 160399.5625 247.216599 172080.046875 262.280945 91062.226562 264.184448 610378.125 264.196411 521308.15625 264.243134 90631656.0 264.288635 416864.1875 264.302094 634769.6875 266.258728 6786126.5 292.23764 551233.6875 310.174103 367101.1875 310.189056 310122.5 310.248413 53424836.0 310.322601 395422.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353054 PEPMASS=332.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H31N3O2/c1-2-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20-15/h13-14,16,19H,2-12H2,1H3,(H,18,20)(H,21,22) INCHIAUX=UCCCSAXDPFDZQD-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353054 SCANS=10027 51.031528 1497.663696 51.061371 1906.696533 51.549461 1841.299927 51.756168 1615.58313 92.54818 4216.581543 92.553757 6661.975098 96.37886 2176.5 97.96817 2978.684814 99.718697 2013.368286 101.287392 2227.548096 117.042519 31871.300781 132.053177 48806.917969 133.028793 2435.400391 133.037384 29560.759766 133.060837 14796.84375 166.758972 2281.225098 199.99321 2518.507568 206.18782 8110.821289 226.291275 2282.547119 228.268082 14282.326172 250.177704 12474.740234 258.222809 2850.221924 272.160492 2307.435547 273.251251 3638.603271 274.253265 17903.216797 286.224548 8869.889648 286.254852 5078.750977 288.240906 11136.25 291.975006 2426.285156 304.263824 3510.513184 314.22049 21593.470703 320.258667 5195.756836 332.229706 527267.625 332.261749 29626.296875 332.295837 8116.914551 END IONS BEGIN IONS TITLE=CCMSLIB00016353055 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H35NO2/c1-4-6-7-8-9-10-11-12-13-14-18-16(17(19)20)15(3)5-2/h15-16,18H,4-14H2,1-3H3,(H,19,20)/t15-,16-/m0/s1 INCHIAUX=MVZKESOLJSJXJY-HOTGVXAUSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353055 SCANS=10028 50.854679 109648.304688 54.899071 109839.46875 57.07066 939064.8125 58.985889 100321.601562 60.065929 518593.25 69.067459 128850.21875 69.070503 712984.5625 69.953644 132233.015625 70.066452 188063.265625 71.08622 718008.5 71.567253 297805.4375 82.132607 135029.71875 83.08651 141737.5625 84.081947 147618.0 85.101601 612907.1875 86.091568 289499.9375 86.096977 7475354.5 86.101349 124658.59375 92.549187 582859.875 92.555359 241268.78125 100.112411 2779693.25 101.857498 143139.890625 128.107407 177580.328125 132.101608 1373522.5 170.190277 289392.40625 172.20549 855785.1875 182.189682 377300.46875 184.20636 394690.6875 198.220917 491268.59375 199.225861 207537.265625 212.237061 528666.9375 238.486954 207091.0625 240.202744 569615.6875 240.217163 1713635.5 240.228943 1069518.375 240.268188 226601424.0 240.308777 1385365.375 240.318878 1453633.125 240.334137 553451.5625 245.230881 388468.3125 258.225586 240441.421875 268.262817 234661.734375 283.959991 202100.421875 286.208099 801785.0 286.222107 1108917.75 286.273529 155916464.0 286.339722 833854.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353056 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H35NO2/c1-4-6-7-8-9-10-11-12-13-14-18-16(17(19)20)15(3)5-2/h15-16,18H,4-14H2,1-3H3,(H,19,20)/t15-,16-/m0/s1 INCHIAUX=MVZKESOLJSJXJY-HOTGVXAUSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353056 SCANS=10029 53.489658 84079.195312 57.070911 160880.296875 60.066261 139987.515625 69.070793 153559.4375 71.086166 130927.703125 71.566803 103445.375 76.171387 93952.4375 86.09697 1513030.5 89.619659 99492.460938 92.55217 816272.4375 100.112717 618193.1875 106.625107 94783.078125 132.101761 338996.90625 157.186462 102916.773438 172.205734 198123.90625 212.235992 155588.0625 240.268158 61390744.0 240.31842 420951.0625 247.902451 104334.0 251.218811 103797.296875 278.83197 106576.328125 286.273529 47308516.0 286.338593 275207.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016353057 PEPMASS=301.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-11-14-19-15-12-10-13-16(18)17(20)21/h16,19H,2-15,18H2,1H3,(H,20,21) INCHIAUX=WGAHBVKXEMHZBM-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353057 SCANS=10030 57.070782 390176.65625 62.6394 36262.046875 66.070107 34067.816406 70.065697 95799.320312 70.135918 32218.746094 71.054138 42833.570312 71.086159 273711.0 73.338089 35077.382812 75.310364 42464.574219 84.03978 93445.65625 84.04493 2900710.25 84.048622 62657.0625 84.081337 939783.875 85.028961 282413.15625 85.10186 193247.359375 86.060257 55477.496094 88.039742 45098.277344 92.549187 122118.054688 98.060417 2977758.5 98.069901 57566.0 98.096443 38426.0625 102.055367 347974.9375 109.592667 36189.0 112.075562 41887.191406 130.029907 98427.09375 130.049835 20953390.0 130.065598 102189.65625 130.070023 139396.03125 130.086578 326066.9375 172.205704 597840.8125 195.951736 38573.488281 210.221497 290660.1875 214.216141 144016.0 230.033432 37583.769531 238.21611 9030194.0 238.251175 901398.6875 242.210236 78836.632812 255.242599 4309034.0 256.225861 254222.03125 256.262878 38102.578125 260.221741 401562.03125 283.273865 147946.484375 284.158203 85122.859375 284.171478 89153.8125 284.221741 17719158.0 284.256805 1832424.375 284.287567 117137.054688 301.17804 112168.460938 301.248291 22077684.0 301.283142 1311809.625 303.455566 42826.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016353058 PEPMASS=301.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C17H36N2O2/c1-2-3-4-5-6-7-8-9-12-15-19-16(17(20)21)13-10-11-14-18/h16,19H,2-15,18H2,1H3,(H,20,21) INCHIAUX=XJHICNLMPFPLKE-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353058 SCANS=10031 57.070782 390176.65625 62.6394 36262.046875 66.070107 34067.816406 70.065697 95799.320312 70.135918 32218.746094 71.054138 42833.570312 71.086159 273711.0 73.338089 35077.382812 75.310364 42464.574219 84.03978 93445.65625 84.04493 2900710.25 84.048622 62657.0625 84.081337 939783.875 85.028961 282413.15625 85.10186 193247.359375 86.060257 55477.496094 88.039742 45098.277344 92.549187 122118.054688 98.060417 2977758.5 98.069901 57566.0 98.096443 38426.0625 102.055367 347974.9375 109.592667 36189.0 112.075562 41887.191406 130.029907 98427.09375 130.049835 20953390.0 130.065598 102189.65625 130.070023 139396.03125 130.086578 326066.9375 172.205704 597840.8125 195.951736 38573.488281 210.221497 290660.1875 214.216141 144016.0 230.033432 37583.769531 238.21611 9030194.0 238.251175 901398.6875 242.210236 78836.632812 255.242599 4309034.0 256.225861 254222.03125 256.262878 38102.578125 260.221741 401562.03125 283.273865 147946.484375 284.158203 85122.859375 284.171478 89153.8125 284.221741 17719158.0 284.256805 1832424.375 284.287567 117137.054688 301.17804 112168.460938 301.248291 22077684.0 301.283142 1311809.625 303.455566 42826.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016353059 PEPMASS=304.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H33NO2S/c1-3-4-5-6-7-8-9-10-11-13-17-15(16(18)19)12-14-20-2/h15,17H,3-14H2,1-2H3,(H,18,19)/t15-/m0/s1 INCHIAUX=JCATZDJAZWPOLI-HNNXBMFYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353059 SCANS=10032 56.050308 74088.914062 57.070831 76834.40625 61.01141 104477.335938 61.567711 16655.632812 70.065872 69470.242188 71.086281 65711.546875 73.011398 68267.257812 76.056259 24379.123047 77.382271 16744.019531 85.02877 38451.285156 85.10157 44094.9375 87.026848 189308.625 89.042297 20039.017578 90.037682 245442.171875 92.552681 109675.0 100.022079 38636.660156 102.055496 33893.636719 104.053131 251377.796875 105.000923 35037.761719 105.037071 51011.476562 114.037697 26480.34375 118.032173 55403.894531 132.047455 49350.015625 133.031677 3853654.75 135.151566 17000.21875 150.058014 96067.90625 172.206665 106877.96875 210.206268 64867.320312 210.221298 2836367.25 228.194199 20829.550781 244.189575 114882.804688 244.208939 5952031.5 254.193146 272875.8125 256.199066 24744.730469 256.226624 583476.5 258.224609 3363225.0 260.709137 17420.943359 270.242401 24822.242188 272.203918 60275.265625 286.221008 32441.605469 304.156616 91433.734375 304.229889 14302862.0 304.302429 81732.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353060 PEPMASS=304.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H33NO2S/c1-3-4-5-6-7-8-9-10-11-13-17-15(16(18)19)12-14-20-2/h15,17H,3-14H2,1-2H3,(H,18,19)/t15-/m0/s1 INCHIAUX=JCATZDJAZWPOLI-HNNXBMFYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353060 SCANS=10033 54.316109 22999.740234 56.050442 57539.566406 57.070889 64465.984375 61.011471 211565.328125 64.555077 23034.707031 70.065903 122339.125 70.800652 22843.691406 71.086197 49691.449219 75.026848 31587.398438 76.056221 36760.144531 82.47168 24386.570312 85.028908 92193.734375 85.101799 72684.640625 87.026848 425882.84375 88.039833 51625.441406 88.520561 23412.003906 92.548271 45397.492188 92.554298 84935.75 102.055367 131499.875 104.053078 284543.15625 105.000763 42691.226562 105.037483 130917.617188 105.043213 31354.083984 107.698257 25720.658203 110.714317 33101.949219 118.068489 29451.390625 133.031708 9165141.0 145.352142 27569.193359 150.058212 181928.578125 172.206192 113569.296875 196.2061 43387.804688 210.221329 5977953.5 244.209396 338101.0 256.226624 1470595.5 256.254364 34603.242188 258.22467 8326898.5 270.242004 31479.332031 304.15863 87560.289062 304.22995 18794948.0 304.302917 120491.671875 318.283691 30698.455078 END IONS BEGIN IONS TITLE=CCMSLIB00016353061 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-9-10-13-18-14-11-12-15(17)16(19)20/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=WCVOTAUMFZGOQC-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353061 SCANS=10034 57.070808 364099.65625 67.559624 203047.84375 70.06588 27354388.0 70.068909 500969.3125 71.086342 578891.6875 79.378052 133491.78125 81.500809 173194.671875 84.081123 993685.75 85.101639 335412.03125 88.039787 321612.15625 92.548538 572776.6875 92.555023 508487.8125 98.060921 299434.46875 104.838417 160551.25 115.086983 205160.609375 116.070824 49562632.0 127.819992 152672.421875 128.676926 137490.421875 172.205765 17710312.0 179.534866 173927.46875 224.237 54024692.0 225.440979 157812.15625 226.253448 244680.921875 228.19545 548572.9375 241.27002 315057.25 242.247406 697667.3125 251.246902 600426.25 269.258423 37675312.0 270.182129 684728.0625 270.242371 113993824.0 270.264343 2189190.0 270.289124 706509.1875 270.302826 807907.8125 270.337189 262968.6875 287.26886 55747140.0 303.437469 190081.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016353062 PEPMASS=287.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Undecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-9-10-14-18-15(16(19)20)12-11-13-17/h15,18H,2-14,17H2,1H3,(H,19,20) INCHIAUX=WRJZXAQLXDYCOL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353062 SCANS=10035 57.070808 364099.65625 67.559624 203047.84375 70.06588 27354388.0 70.068909 500969.3125 71.086342 578891.6875 79.378052 133491.78125 81.500809 173194.671875 84.081123 993685.75 85.101639 335412.03125 88.039787 321612.15625 92.548538 572776.6875 92.555023 508487.8125 98.060921 299434.46875 104.838417 160551.25 115.086983 205160.609375 116.070824 49562632.0 127.819992 152672.421875 128.676926 137490.421875 172.205765 17710312.0 179.534866 173927.46875 224.237 54024692.0 225.440979 157812.15625 226.253448 244680.921875 228.19545 548572.9375 241.27002 315057.25 242.247406 697667.3125 251.246902 600426.25 269.258423 37675312.0 270.182129 684728.0625 270.242371 113993824.0 270.264343 2189190.0 270.289124 706509.1875 270.302826 807907.8125 270.337189 262968.6875 287.26886 55747140.0 303.437469 190081.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016353063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-13-16-21-19(20(22)23)17-18-14-11-10-12-15-18/h10-12,14-15,19,21H,2-9,13,16-17H2,1H3,(H,22,23) INCHIAUX=JSFSGBVMRMELMH-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353063 SCANS=10036 50.310829 119746.273438 55.68866 113447.492188 57.070808 1727799.375 62.072941 123140.320312 68.56176 450190.875 71.08625 1402444.875 79.054893 296700.03125 80.062759 441710.65625 85.1017 642294.0625 88.039833 1211538.0 91.054619 143094.140625 92.553757 450171.3125 93.240639 132790.46875 103.054489 3171497.25 105.07019 2854996.75 107.049423 1777994.375 120.080887 32435126.0 121.06469 158628.296875 131.039032 235644.640625 131.049072 6233382.5 133.064758 169507.828125 133.893967 121754.078125 134.096329 12757205.0 149.048676 168443.265625 149.059418 1817265.375 162.091049 906261.9375 166.086044 4286028.5 172.205841 2326441.25 184.205261 780250.25 228.194962 1654264.875 241.327957 193994.953125 274.172607 491065.125 274.190491 1434802.5 274.202789 1022902.1875 274.252411 208440288.0 274.30188 1292514.375 274.314423 1584533.375 274.331207 461927.59375 274.349579 279342.5625 274.383362 223785.34375 302.247681 907656.9375 320.179718 1156172.375 320.19519 983713.375 320.257874 191127184.0 320.318176 1056032.0 320.336334 1429924.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353064 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-13-16-21-19(20(22)23)17-18-14-11-10-12-15-18/h10-12,14-15,19,21H,2-9,13,16-17H2,1H3,(H,22,23) INCHIAUX=JSFSGBVMRMELMH-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353064 SCANS=10037 57.070801 203001.0625 60.044979 42118.429688 68.110329 26688.242188 68.561974 69071.484375 70.346413 25467.990234 71.08622 209931.640625 78.838348 29148.445312 79.054497 34696.320312 80.062973 63455.207031 85.101791 158307.59375 88.039864 679699.0625 92.549133 154972.84375 92.555298 67440.476562 103.054611 347640.875 105.070152 331114.53125 107.049347 234936.5625 117.069633 31171.117188 118.057907 32881.191406 120.080902 4265611.0 131.040085 54214.917969 131.049133 737613.875 133.031143 30791.121094 133.064362 42280.222656 134.085739 30412.419922 134.096329 1687424.25 134.106857 55347.242188 149.026428 199286.3125 149.059616 280742.59375 162.091019 94843.257812 166.085876 519193.90625 172.206085 280177.28125 184.205444 95087.664062 191.15033 31868.099609 201.661453 32154.5 210.221436 641794.8125 228.195496 1665561.875 228.219681 29386.320312 244.208908 84329.625 256.20285 46066.945312 256.227051 752593.5 274.155701 56046.390625 274.190277 195148.140625 274.202972 130524.765625 274.252441 27737720.0 274.301788 188207.1875 274.314331 227498.28125 290.214478 163046.359375 302.214325 125686.945312 302.247101 161377.21875 320.257904 27368192.0 320.318176 176977.6875 320.335876 198902.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016353065 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-12-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19) INCHIAUX=NGINPGWYZLKPSB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353065 SCANS=10038 53.091888 48994.75 54.613869 45962.730469 55.178902 46659.570312 56.058609 55917.972656 57.070831 121861.132812 65.082626 44778.945312 67.559479 131124.96875 70.065804 741878.3125 70.73243 46904.472656 71.086357 86277.421875 83.074112 54847.121094 84.081192 745172.4375 85.101677 77724.851562 90.536171 46309.796875 92.550537 209931.0 97.355972 57082.800781 112.635841 47220.421875 116.070633 530820.0 149.515594 58166.742188 173.069809 53956.152344 224.178299 81128.671875 224.191452 225096.96875 224.236862 32091438.0 224.272064 137614.078125 224.282822 189107.5 251.901367 63180.953125 270.181641 423013.25 270.193756 336824.9375 270.242218 62877816.0 270.289398 333403.4375 270.303101 425759.0 272.399963 74086.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016353066 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-12-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19) INCHIAUX=NGINPGWYZLKPSB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353066 SCANS=10039 56.05835 514577.375 57.070919 561417.9375 57.183411 301638.84375 63.507 298199.09375 67.559608 677946.75 70.065819 4071346.75 71.086273 359259.1875 84.081299 3947823.75 92.550926 3054663.5 108.347862 339115.5625 116.070602 2793844.0 135.061035 396017.40625 159.950562 415427.90625 178.989059 353658.90625 201.294678 434145.09375 224.191269 1290316.5 224.236969 176675696.0 270.165039 784012.375 270.181854 2620849.5 270.24234 385505088.0 270.289276 2375325.0 270.30304 2460416.75 278.725861 402123.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353067 PEPMASS=292.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C16H31NO2/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-12-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19) INCHIAUX=NGINPGWYZLKPSB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353067 SCANS=10040 70.24398 2418.804443 73.054626 4382.948242 81.738297 3383.715088 91.52951 2317.256836 92.55069 19114.324219 104.612068 2782.775391 111.720413 2319.758057 132.237549 2961.533936 143.23053 2666.072754 144.771423 2834.084961 224.236603 39365.878906 246.219315 52085.414062 264.229126 74894.671875 292.117767 4151.719238 292.156067 18323.587891 292.169678 14628.941406 292.224152 2423882.25 292.278198 12896.695312 292.292175 16675.439453 292.312012 5901.206055 END IONS BEGIN IONS TITLE=CCMSLIB00016353068 PEPMASS=260.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15-13(12-16)14(17)18/h13,15-16H,2-12H2,1H3,(H,17,18) INCHIAUX=NXFSQHRQSROGAL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353068 SCANS=10041 56.050259 96185.429688 57.070759 242680.78125 60.045231 486676.5 61.557209 25916.878906 65.054893 33370.148438 70.065987 142478.5625 71.08622 217797.640625 74.060677 280124.0 80.383537 24035.646484 85.101608 171916.890625 88.03978 410167.21875 92.552406 99139.679688 99.134033 26296.679688 102.055099 64799.617188 106.05014 678017.3125 111.939873 29214.746094 156.170761 26513.148438 196.205734 301170.53125 214.216171 7383777.0 242.210983 2582581.0 242.236496 39815.167969 260.164185 131470.140625 260.177826 53350.878906 260.221558 16214949.0 260.278473 96167.265625 260.294312 45965.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016353069 PEPMASS=260.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C14H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15-13(12-16)14(17)18/h13,15-16H,2-12H2,1H3,(H,17,18) INCHIAUX=NXFSQHRQSROGAL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353069 SCANS=10042 53.201141 71238.226562 53.55315 114346.3125 54.598541 83209.257812 56.050282 599644.6875 57.068081 198028.34375 57.070728 1880229.0 60.0424 178697.515625 60.045231 2727053.0 60.04826 143063.140625 60.593529 88724.515625 65.054443 165625.875 69.483673 83428.617188 70.065948 1010297.5625 71.086258 1230314.25 74.06076 1775799.125 83.086243 107681.367188 84.044853 203888.546875 85.101669 1201222.375 88.039864 2334347.5 92.548943 211065.421875 92.554718 185955.875 102.055222 438044.3125 106.050163 3822868.75 113.51223 111861.007812 120.756462 102104.289062 124.088371 100649.09375 128.995438 93441.25 164.579422 110246.859375 165.152832 107856.492188 189.478104 110034.148438 196.205719 1814977.125 214.17392 217069.421875 214.216232 43529580.0 214.257797 201699.0625 224.200851 176199.03125 230.2108 165669.375 242.210983 14715712.0 260.16449 569699.9375 260.175873 485805.6875 260.221649 92889168.0 260.267242 597459.25 260.278748 683367.875 260.294861 212615.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016353070 PEPMASS=274.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C15H31NO3/c1-3-4-5-6-7-8-9-10-11-12-16-14(13(2)17)15(18)19/h13-14,16-17H,3-12H2,1-2H3,(H,18,19) INCHIAUX=NBPKXFBWJFJDNB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353070 SCANS=10043 56.050362 3074418.75 57.068119 617804.625 57.07074 7389741.5 57.073509 510025.40625 58.065739 323078.34375 62.675381 337613.6875 66.248772 347457.03125 68.55822 655147.5625 70.065826 1043467.875 71.082527 433398.8125 71.086273 5278089.0 72.08139 774988.6875 74.056602 567156.1875 74.060753 10784428.0 78.645287 386626.84375 80.070923 399743.125 83.086151 645953.375 84.044662 849258.25 84.081253 472837.53125 85.101799 5041015.0 88.075996 1486391.25 90.011993 333051.0625 92.547699 725448.25 92.554153 1636739.375 95.25882 367447.03125 98.060173 814674.3125 102.055328 14017937.0 102.062263 623512.6875 103.972092 513971.0625 110.12886 375084.5625 116.070892 8023128.5 120.065643 6638557.0 135.917908 415890.03125 147.853912 427751.40625 170.189835 927445.4375 187.512177 415399.65625 200.200485 804414.3125 210.221375 24537808.0 212.237152 1678956.875 228.185211 1021392.5625 228.231949 133076712.0 230.210983 8038747.0 238.216141 14662721.0 256.226654 123773032.0 256.282715 954475.6875 274.175323 1753050.875 274.237244 338799840.0 274.285553 1611754.375 274.299225 2025112.375 274.352997 538951.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016353071 PEPMASS=296.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C15H31NO3/c1-3-4-5-6-7-8-9-10-11-12-16-14(13(2)17)15(18)19/h13-14,16-17H,3-12H2,1-2H3,(H,18,19) INCHIAUX=NBPKXFBWJFJDNB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353071 SCANS=10044 65.97963 1724.251465 72.77494 1716.783936 74.474426 1982.92395 77.36412 1759.761108 78.860046 1950.143799 92.554207 5427.88623 111.055496 3221.053467 124.370743 2103.417725 125.033852 3060.575439 130.816513 2106.21167 172.20517 4795.862793 206.186981 5851.317871 219.850159 2292.396973 223.217545 3468.766602 224.197952 9396.647461 234.18248 106036.164062 250.228012 10344.336914 251.212219 3319.410889 252.192352 90806.03125 252.228561 21218.605469 263.234955 7865.787598 268.239197 2798.647949 275.205322 2675.750732 278.207855 54461.414062 278.255341 3120.341797 288.456635 2580.705078 296.218658 332428.8125 296.329651 2276.905762 END IONS BEGIN IONS TITLE=CCMSLIB00016353072 PEPMASS=359.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H34N2O2/c1-2-3-4-5-6-7-8-9-12-15-23-21(22(25)26)16-18-17-24-20-14-11-10-13-19(18)20/h10-11,13-14,17,21,23-24H,2-9,12,15-16H2,1H3,(H,25,26) INCHIAUX=SALQFIZWGQVWDV-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353072 SCANS=10045 57.070671 303643.9375 57.940022 54557.078125 60.04517 656019.6875 60.567959 57397.753906 62.978241 57087.621094 71.086243 229481.140625 74.024391 224068.234375 85.101593 250204.09375 86.436279 59277.972656 88.039818 7994907.0 91.054993 78941.28125 92.548149 125240.601562 92.553627 136946.546875 97.101593 58572.328125 98.128738 63466.804688 115.054619 155664.375 117.057404 295085.0625 118.057564 138743.8125 118.065247 1262626.375 130.065918 102262.171875 132.054337 126512.109375 132.059937 438257.78125 132.064148 309356.65625 132.080719 59827656.0 132.097153 340734.84375 132.101364 392985.21875 142.065125 227350.828125 143.072937 157748.078125 144.044403 168308.765625 144.071381 66437.835938 144.080597 3108888.25 144.092209 88973.617188 146.059875 17770406.0 151.087448 75344.015625 155.965729 68086.484375 159.091629 67893.34375 160.0755 210080.578125 170.059845 1100514.75 172.205719 1381776.625 172.21814 58459.941406 182.191071 89605.945312 188.035187 365801.75 188.043686 229344.375 188.057526 951252.9375 188.070343 47940252.0 188.10527 301939.46875 228.19548 16598542.0 230.211197 134624.4375 264.744843 72547.0625 285.920563 69314.546875 313.263031 1930655.25 315.923859 61570.167969 319.1651 67192.695312 359.268555 22424062.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353073 PEPMASS=359.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H34N2O2/c1-2-3-4-5-6-7-8-9-12-15-23-21(22(25)26)16-18-17-24-20-14-11-10-13-19(18)20/h10-11,13-14,17,21,23-24H,2-9,12,15-16H2,1H3,(H,25,26) INCHIAUX=SALQFIZWGQVWDV-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353073 SCANS=10046 57.070709 931780.875 57.726921 279856.15625 60.045238 1492998.5 65.830276 252036.984375 66.219902 272105.25 71.086311 722242.5625 74.024391 546287.5625 75.604683 255453.140625 85.101799 674991.8125 85.391281 258820.921875 86.357353 299213.4375 88.039879 22613340.0 88.044197 188610.09375 88.047913 453684.09375 92.550858 1188812.25 108.717003 289632.625 115.05442 402748.71875 117.057426 742364.375 118.065392 3984579.25 130.065872 511830.3125 132.060287 1199009.75 132.08078 177094352.0 132.096649 685766.625 132.101532 1174622.125 142.064957 462095.40625 143.072556 394308.40625 144.045441 324333.65625 144.080704 8851815.0 146.059937 53708152.0 160.075287 693367.3125 170.060089 2702570.75 172.205765 3932461.5 182.190399 357091.21875 188.070435 141720512.0 188.105515 844861.5625 216.171417 312793.8125 228.195587 50862912.0 313.263367 6288665.5 359.268677 78711920.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353074 PEPMASS=336.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-15-21-19(20(23)24)16-17-11-13-18(22)14-12-17/h11-14,19,21-22H,2-10,15-16H2,1H3,(H,23,24) INCHIAUX=LZVIPWJELADBGU-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353074 SCANS=10047 57.070831 362031.1875 65.632957 54568.65625 71.086212 328454.90625 72.560501 88033.070312 74.245438 52094.121094 84.061821 122666.359375 84.81781 60456.925781 85.101768 308984.34375 88.03965 102011.203125 91.054832 226240.015625 92.548218 91598.117188 92.553993 85465.96875 93.069992 66225.554688 95.049347 311356.9375 103.05426 70931.289062 108.412781 67305.828125 119.049263 3565675.0 119.055923 56147.382812 121.064873 1503885.375 123.044083 7286544.5 136.075546 3569143.25 137.05928 187359.328125 147.043854 6346317.5 150.091217 1418749.875 165.054413 12934676.0 170.189056 71008.023438 172.205704 8844335.0 178.086212 195994.140625 182.080841 447235.9375 184.206573 164562.203125 192.636292 73123.0625 228.196594 155922.5 290.179443 226017.265625 290.247253 41090336.0 318.241791 277027.0 336.168274 349771.1875 336.252655 52709700.0 336.317749 237791.078125 336.336853 310741.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353075 PEPMASS=336.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-15-21-19(20(23)24)16-17-11-13-18(22)14-12-17/h11-14,19,21-22H,2-10,15-16H2,1H3,(H,23,24) INCHIAUX=LZVIPWJELADBGU-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353075 SCANS=10048 57.068489 208618.453125 57.070839 1704128.75 58.734219 202265.515625 68.851837 233303.375 69.938873 228792.125 71.086288 1578577.375 72.049072 199706.359375 72.560677 318303.78125 84.061653 371936.875 85.101517 1042983.9375 88.039787 237757.3125 91.054718 1323631.0 92.550812 840248.3125 95.049408 1571457.0 103.054466 654344.125 107.049881 410500.59375 119.049316 20878370.0 119.056084 339872.90625 121.064857 7758704.0 123.044151 38060096.0 128.644836 228772.09375 133.06488 426589.09375 135.067795 433127.875 136.075577 16386370.0 137.059341 656956.25 147.04393 32799220.0 150.091309 6885960.0 165.026047 358518.5625 165.054504 55433712.0 172.20575 37539584.0 172.413376 267281.375 178.08638 710499.6875 182.081268 1750675.625 184.205719 736082.875 205.265228 222898.703125 228.19574 848773.875 290.179718 1032659.5625 290.247406 183568592.0 290.332733 347888.625 318.241333 1192182.875 336.168274 1047742.875 336.252777 183674976.0 336.317474 1057774.0 336.337128 1150725.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353076 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C16H33NO2/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19/h14-15,17H,4-13H2,1-3H3,(H,18,19) INCHIAUX=DNXMKCWUNFYRNU-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch1_P1_A11.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353076 SCANS=10049 55.055141 2848.245605 56.56216 3290.527832 57.070728 11633.125 68.063103 2888.400391 70.694054 2118.625977 71.086082 7442.133789 71.982483 7126.769043 72.077873 3039.838379 72.081467 49682.886719 80.979637 2366.794434 85.018768 7188.297363 85.101517 4517.995117 86.01506 8497.236328 86.096916 27506.052734 92.552269 9012.466797 104.053001 3207.656738 118.086304 10155.607422 121.064499 3835.718994 121.152077 2289.818115 158.916977 2461.661621 159.153458 2564.23999 162.389801 2306.132812 170.190506 3658.056885 210.049713 39366.105469 210.222061 3712.734131 223.628891 2940.214355 226.252579 1627582.125 226.299118 10131.416992 244.209061 71235.664062 265.882019 3126.713379 272.162445 4354.132324 272.205933 19700.431641 272.257996 895297.125 273.580048 2640.860107 END IONS BEGIN IONS TITLE=CCMSLIB00016353077 PEPMASS=280.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C13H30NO3P/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-18(15,16)17/h14H,2-13H2,1H3,(H2,15,16,17) INCHIAUX=KVWCJGIPJGDUHA-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353077 SCANS=10050 53.353779 32181.5 57.07074 54245.492188 69.991478 29604.113281 70.050056 68829.03125 71.086258 44502.515625 76.62236 28776.570312 83.06057 81385.757812 83.827744 37538.632812 92.552078 70641.929688 94.005867 109980.601562 95.0606 46090.210938 97.005348 1153404.875 108.020943 93461.539062 109.005234 577964.0625 116.526642 35541.980469 126.023003 62723.265625 126.031487 1894720.625 126.038887 25019.707031 128.143555 104014.164062 151.861206 35425.222656 160.076035 69502.320312 172.205704 57206.996094 184.205887 1089267.875 187.335983 40697.886719 198.2211 310121.0 222.842743 36791.414062 234.162674 55613.238281 262.192383 113193.578125 262.227325 72293.8125 278.187073 73518.867188 280.138672 168067.9375 280.203278 25074694.0 280.269989 1785812.875 280.300568 39951.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016353078 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19(21)22)17-14-11-10-12-15-17/h10-12,14-15,18,20H,2-9,13,16H2,1H3,(H,21,22) INCHIAUX=KDPDSFNYDSXGAM-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353078 SCANS=10051 57.07077 494992.125 65.000839 107743.835938 65.05806 115081.679688 71.086258 501109.8125 79.054977 1632824.625 81.347969 98043.742188 83.08606 137126.34375 85.101646 387143.5 91.05471 209748.09375 92.547348 263896.21875 92.55352 711636.875 95.049606 321716.46875 106.065361 1350648.75 107.0495 6529371.5 120.081009 368695.4375 121.065193 141226.21875 123.044601 189506.296875 131.049408 487917.78125 135.044022 31487130.0 137.059647 299740.46875 145.064667 446419.15625 149.047195 133795.0625 149.050919 112284.414062 149.059647 6253055.0 149.071777 187169.609375 151.075165 1508360.625 152.070847 688321.0 152.25177 101762.453125 159.080688 411046.25 163.075211 3253521.25 170.19017 1195807.0 172.205795 13935245.0 177.090759 740267.625 260.181519 206608.796875 260.23703 31300816.0 289.21582 3011056.75 306.169128 370687.25 306.186096 348601.625 306.242279 61075992.0 306.314667 346432.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353079 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19(21)22)17-14-11-10-12-15-17/h10-12,14-15,18,20H,2-9,13,16H2,1H3,(H,21,22) INCHIAUX=KDPDSFNYDSXGAM-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353079 SCANS=10052 57.07077 142773.75 62.30468 34095.421875 70.959923 32588.019531 71.086197 188042.25 76.559357 37860.167969 77.039467 35714.976562 79.054893 633826.1875 85.101761 137273.765625 91.05481 84436.15625 92.551064 352723.3125 95.049423 134081.484375 97.10215 42425.394531 106.065399 437251.8125 107.049454 2694357.5 117.069962 41711.195312 120.080818 164415.390625 123.044197 105843.523438 131.049103 297226.4375 135.044006 11434266.0 137.059555 165379.640625 145.064728 295678.90625 149.047195 93782.515625 149.059647 3840592.0 151.063293 54644.226562 151.075073 880093.1875 152.070618 173758.921875 153.054581 79891.539062 159.080185 220966.953125 162.217712 40524.183594 163.07518 1768663.25 163.089035 77811.960938 166.085999 62562.246094 170.190216 411793.5 172.20578 4688753.5 173.096603 66191.695312 177.090927 382998.15625 184.206116 276099.21875 191.107254 53793.75 225.518448 36706.230469 260.237 10489114.0 262.146667 45303.292969 264.532135 52880.617188 289.215546 1487864.5 306.242218 19157730.0 306.313995 125982.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016353080 PEPMASS=381.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C20H32N2O5/c1-2-3-4-5-6-7-8-9-10-13-21-17(20(24)25)14-16-11-12-19(23)18(15-16)22(26)27/h11-12,15,17,21,23H,2-10,13-14H2,1H3,(H,24,25)/t17-/m0/s1 INCHIAUX=KFYLSLFPCMSKKD-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353080 SCANS=10053 57.070801 451208.59375 57.265148 31220.583984 71.086304 288342.46875 73.181732 35277.871094 75.844109 26814.46875 85.101837 178881.4375 88.039146 31072.226562 92.550507 39041.910156 95.307663 36024.433594 101.015297 34141.457031 112.089523 30710.208984 117.044907 124635.078125 133.051468 43909.222656 135.055008 58260.160156 136.038849 102007.882812 137.230621 30981.988281 139.862854 34352.964844 146.678268 37895.769531 148.0392 77604.4375 163.048981 54334.046875 164.033951 423968.625 166.049667 857319.4375 166.063873 32254.421875 168.028961 1075320.875 172.205551 406838.4375 181.060562 4819660.0 182.044083 49159.984375 192.029831 45268.71875 195.076279 1240731.625 210.039734 630794.0 223.070816 80942.078125 227.066147 439563.8125 302.909943 36587.109375 302.944977 37514.339844 335.232361 13649901.0 335.317383 114701.359375 352.311249 46248.484375 357.73764 40148.421875 363.227417 57705.84375 381.237732 16806492.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353081 PEPMASS=381.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C20H32N2O5/c1-2-3-4-5-6-7-8-9-10-13-21-17(20(24)25)14-16-11-12-19(23)18(15-16)22(26)27/h11-12,15,17,21,23H,2-10,13-14H2,1H3,(H,24,25)/t17-/m0/s1 INCHIAUX=KFYLSLFPCMSKKD-KRWDZBQOSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353081 SCANS=10054 51.341789 10421.15625 54.602909 10850.322266 57.070789 200440.28125 58.90638 15213.413086 67.527283 11985.533203 71.086319 144933.0625 73.649673 12006.516602 84.934677 15195.925781 85.101707 91714.929688 85.836067 11493.756836 88.039787 19495.130859 92.549911 42108.179688 92.555267 16447.888672 95.307716 17157.800781 96.184479 11532.395508 117.044884 52688.363281 133.052002 22962.462891 136.039017 58149.1875 146.035461 15478.59375 148.03891 33316.710938 151.970551 12496.791016 164.034286 168467.609375 166.038681 11054.979492 166.049759 361167.9375 168.02887 468187.59375 172.206009 152883.75 181.060593 1981909.125 192.027237 17806.507812 195.076324 548705.375 210.039627 301809.0 223.070679 28415.521484 227.066116 184712.46875 229.672974 19409.511719 302.192749 14376.126953 335.149475 35255.394531 335.232452 5849689.5 380.250977 16737.267578 381.237915 7617317.5 381.339691 49011.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016353082 PEPMASS=345.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C22H36N2O/c1-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25-2)17-21(19)22/h12-13,17-18,23-24H,3-11,14-16H2,1-2H3 INCHIAUX=JXCPZFKOWSCCON-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353082 SCANS=10055 83.853508 114131.078125 92.552406 454788.125 101.030029 128884.4375 130.065948 179184.890625 131.072876 197902.9375 143.072845 468619.15625 144.081207 160906.078125 144.75296 117978.882812 147.067383 214003.75 148.075409 2059730.5 159.06781 2497958.75 160.075546 136496.25 162.091156 21914474.0 168.628525 147570.125 174.059586 774871.9375 174.091187 104667384.0 174.12265 610749.875 184.20578 30545980.0 193.663223 142882.53125 195.337997 130528.21875 198.221588 197421.890625 226.25238 540471.875 294.208649 450503.6875 316.252289 182750.4375 328.253601 1019339.375 345.288727 14598538.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353083 PEPMASS=345.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C22H36N2O/c1-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25-2)17-21(19)22/h12-13,17-18,23-24H,3-11,14-16H2,1-2H3 INCHIAUX=JXCPZFKOWSCCON-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353083 SCANS=10056 60.056149 22302.453125 70.642464 5859.016602 72.045128 8785.248047 83.671951 5837.826172 84.076508 14946.368164 84.08139 322040.90625 85.065331 6579.101562 85.079483 12470.865234 85.084663 162508.1875 86.087784 23244.275391 86.097 56947.4375 86.326714 11405.529297 87.100319 36628.28125 87.706818 7559.229492 92.550743 21863.056641 99.092216 31834.914062 99.097748 5455.392578 100.095093 16438.304688 105.767838 6672.658203 105.99527 6521.421387 111.09169 26467.259766 111.644203 6476.680176 112.075821 27247.074219 112.09507 9177.888672 113.07946 36244.203125 118.050003 38668.292969 126.10247 87179.640625 127.086853 63033.492188 127.106331 54570.070312 128.090195 60721.289062 128.118332 131769.859375 129.091217 15194.505859 129.121994 88312.867188 130.086227 11140.984375 130.124924 21186.15625 131.090073 17265.476562 132.065369 24222.570312 132.091522 9307.948242 144.113052 660923.0625 144.12178 10312.697266 145.117142 509109.96875 146.118607 197315.625 148.075729 16924.048828 154.097427 29819.853516 155.100464 23194.179688 156.102997 16643.412109 159.067886 16225.879883 160.071396 123379.03125 162.055008 14690.165039 162.091095 174700.46875 162.10408 12812.378906 172.107635 14784.135742 172.205658 7373.726562 173.111725 44491.382812 173.209839 14589.723633 174.091156 928967.625 174.114853 22070.160156 184.205765 262272.0625 198.221848 55346.917969 210.221497 16152.548828 224.236893 52630.277344 233.078415 6483.087891 238.252838 67857.171875 239.255951 83976.226562 240.262085 204911.171875 241.271484 182328.703125 242.274963 442474.71875 258.268921 12005.863281 265.263092 8137.314453 267.270752 29255.123047 270.24292 18280.003906 280.273926 10432.657227 282.281799 45798.316406 283.272064 15070.299805 284.272614 18035.802734 284.301758 52287.226562 285.285278 150043.125 286.264282 426840.71875 299.316315 23331.669922 300.320129 9532.279297 301.322327 88503.5625 303.291168 13331.514648 309.291718 12206.661133 327.302704 8254.947266 328.286407 177061.078125 345.224121 28452.880859 345.312805 4605923.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353084 PEPMASS=345.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C22H36N2O/c1-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25-2)17-21(19)22/h12-13,17-18,23-24H,3-11,14-16H2,1-2H3 INCHIAUX=JXCPZFKOWSCCON-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5466 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353084 SCANS=10057 51.928692 3760.336426 53.425259 3387.291016 57.705429 3415.867676 59.346859 3532.997803 89.827431 4316.789551 92.548561 5620.990723 92.553741 9668.75 105.070282 7776.971191 116.058769 4690.29541 122.09687 10059.148438 128.14241 4835.140137 135.652924 4324.741211 160.075424 10623.911133 162.091354 25175.070312 165.301651 4226.527344 174.091171 162883.046875 184.205826 42911.328125 198.222015 23476.828125 200.871033 4580.114746 224.131012 71661.09375 310.65509 4533.610352 345.288788 35462.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016353085 PEPMASS=345.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C22H36N2O/c1-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25-2)17-21(19)22/h12-13,17-18,23-24H,3-11,14-16H2,1-2H3 INCHIAUX=JXCPZFKOWSCCON-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353085 SCANS=10058 51.080479 3103.702637 58.53381 4007.537354 78.528709 3880.571777 81.154503 5026.276855 83.780251 4044.432373 90.165024 4846.77832 90.608688 5708.243164 92.554207 7529.009766 105.070122 35457.089844 107.158897 4059.297119 117.482841 4679.405762 122.096313 18373.162109 128.143311 6679.939453 140.037415 26570.806641 144.080826 39366.230469 148.076157 10136.807617 154.329514 4623.900391 159.067627 17179.322266 160.075211 17272.925781 162.055161 23060.853516 162.091034 82678.664062 174.091232 516849.90625 184.205917 71099.570312 194.707626 4387.605957 198.221573 17816.330078 208.626785 4741.672363 224.131393 170776.984375 266.170074 5849.837891 345.28952 21386.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016353086 PEPMASS=345.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C22H36N2O/c1-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25-2)17-21(19)22/h12-13,17-18,23-24H,3-11,14-16H2,1-2H3 INCHIAUX=JXCPZFKOWSCCON-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353086 SCANS=10059 55.32486 3546.182861 55.48209 3375.392822 70.536942 4613.194336 84.65155 4114.53125 91.348587 4743.598145 92.553627 18063.623047 95.812691 4332.164551 107.47216 4432.179199 148.076096 10757.469727 159.067093 10020.070312 160.075729 6180.844238 162.07785 5515.57959 162.091263 126315.117188 162.102509 3536.204346 174.091248 627321.6875 184.205826 183479.1875 267.468414 5114.894043 268.710022 4737.582031 345.289215 109222.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016353087 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-11-14-19-16(18)20-15-12-10-13-17/h2-15,17H2,1H3,(H3,18,19,20) INCHIAUX=ZHPROQLTCDCLSZ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353087 SCANS=10060 56.562649 262909.0625 60.056358 821364.4375 72.081528 3642047.5 73.930542 228285.9375 78.451752 303362.03125 92.549507 615499.25 97.076363 2576738.25 114.102814 45429352.0 122.550018 322824.21875 142.183258 275925.8125 165.245575 262154.1875 184.493591 255293.59375 226.252563 103561560.0 268.274292 1105806.125 285.300781 48522140.0 307.497467 273745.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353088 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-11-14-19-16(18)20-15-12-10-13-17/h2-15,17H2,1H3,(H3,18,19,20) INCHIAUX=ZHPROQLTCDCLSZ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353088 SCANS=10061 54.418892 56104.046875 54.798229 55994.648438 57.071121 72947.015625 60.05637 324539.625 60.059021 66061.65625 72.077911 115012.0625 72.081528 1445077.125 89.048042 64033.910156 92.55336 92875.242188 94.853943 67832.6875 94.885612 70976.78125 97.076492 1043622.5625 114.102814 17081256.0 138.681259 70678.640625 146.147964 75680.210938 160.147278 66310.3125 192.479416 79220.492188 226.194061 111183.5625 226.252609 41724556.0 226.299286 257301.828125 268.274841 624144.6875 285.300873 18538350.0 285.365997 113417.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353089 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-11-14-19-16(18)20-15-12-10-13-17/h2-15,17H2,1H3,(H3,18,19,20) INCHIAUX=ZHPROQLTCDCLSZ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353089 SCANS=10062 51.636951 3668.987305 51.639332 3405.359131 55.203098 3855.80127 60.056221 7115.674316 61.688671 4039.519043 72.081573 29133.890625 92.549103 5401.627441 92.55407 9377.923828 97.076302 23083.775391 108.736267 4814.851562 114.102867 504772.375 114.110336 9915.724609 114.114349 7329.779785 121.065483 4219.391113 123.116188 4126.399414 156.174408 11732.970703 168.574799 4399.13916 206.638733 4030.576904 226.252716 1235942.0 240.232117 5965.543945 268.275208 18604.080078 285.301178 221537.078125 285.332153 15448.770508 END IONS BEGIN IONS TITLE=CCMSLIB00016353090 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-11-14-19-16(18)20-15-12-10-13-17/h2-15,17H2,1H3,(H3,18,19,20) INCHIAUX=ZHPROQLTCDCLSZ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353090 SCANS=10063 54.32682 3028.043701 60.056 4044.48877 72.080933 19127.380859 90.396019 4307.672363 97.075928 10056.043945 101.482819 4709.050781 103.475754 3598.987793 114.102859 254885.21875 121.064507 8093.949219 156.173737 5517.897949 171.84581 4123.600098 224.131439 12502.348633 226.252594 614423.375 268.273956 7046.773438 285.301208 313303.78125 285.333557 31004.654297 END IONS BEGIN IONS TITLE=CCMSLIB00016353091 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20-16(17)18/h19H,2-15H2,1H3,(H4,17,18,20) INCHIAUX=SDIRHPCRIZCYES-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353091 SCANS=10064 56.562649 262909.0625 60.056358 821364.4375 72.081528 3642047.5 73.930542 228285.9375 78.451752 303362.03125 92.549507 615499.25 97.076363 2576738.25 114.102814 45429352.0 122.550018 322824.21875 142.183258 275925.8125 165.245575 262154.1875 184.493591 255293.59375 226.252563 103561560.0 268.274292 1105806.125 285.300781 48522140.0 307.497467 273745.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353092 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20-16(17)18/h19H,2-15H2,1H3,(H4,17,18,20) INCHIAUX=SDIRHPCRIZCYES-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353092 SCANS=10065 54.418892 56104.046875 54.798229 55994.648438 57.071121 72947.015625 60.05637 324539.625 60.059021 66061.65625 72.077911 115012.0625 72.081528 1445077.125 89.048042 64033.910156 92.55336 92875.242188 94.853943 67832.6875 94.885612 70976.78125 97.076492 1043622.5625 114.102814 17081256.0 138.681259 70678.640625 146.147964 75680.210938 160.147278 66310.3125 192.479416 79220.492188 226.194061 111183.5625 226.252609 41724556.0 226.299286 257301.828125 268.274841 624144.6875 285.300873 18538350.0 285.365997 113417.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353093 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20-16(17)18/h19H,2-15H2,1H3,(H4,17,18,20) INCHIAUX=SDIRHPCRIZCYES-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353093 SCANS=10066 51.636951 3668.987305 51.639332 3405.359131 55.203098 3855.80127 60.056221 7115.674316 61.688671 4039.519043 72.081573 29133.890625 92.549103 5401.627441 92.55407 9377.923828 97.076302 23083.775391 108.736267 4814.851562 114.102867 504772.375 114.110336 9915.724609 114.114349 7329.779785 121.065483 4219.391113 123.116188 4126.399414 156.174408 11732.970703 168.574799 4399.13916 206.638733 4030.576904 226.252716 1235942.0 240.232117 5965.543945 268.275208 18604.080078 285.301178 221537.078125 285.332153 15448.770508 END IONS BEGIN IONS TITLE=CCMSLIB00016353094 PEPMASS=285.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Undecanal (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C16H36N4/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20-16(17)18/h19H,2-15H2,1H3,(H4,17,18,20) INCHIAUX=SDIRHPCRIZCYES-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353094 SCANS=10067 54.32682 3028.043701 60.056 4044.48877 72.080933 19127.380859 90.396019 4307.672363 97.075928 10056.043945 101.482819 4709.050781 103.475754 3598.987793 114.102859 254885.21875 121.064507 8093.949219 156.173737 5517.897949 171.84581 4123.600098 224.131439 12502.348633 226.252594 614423.375 268.273956 7046.773438 285.301208 313303.78125 285.333557 31004.654297 END IONS BEGIN IONS TITLE=CCMSLIB00016353095 PEPMASS=331.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N4O3/c1-2-3-4-5-6-7-8-9-10-12-19-16(18)20-23-13-11-14(17)15(21)22/h14H,2-13,17H2,1H3,(H,21,22)(H3,18,19,20)/t14-/m0/s1 INCHIAUX=RTEVTUDTPDCLCS-AWEZNQCLSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353095 SCANS=10068 58.04076 344935.3125 60.056221 503340.5625 70.065781 653763.6875 72.041893 508923.5 72.045143 4934782.5 74.060577 594553.1875 76.051292 3384966.25 78.000076 526809.0625 82.815887 437073.90625 88.039726 598335.4375 92.548424 922025.625 92.554039 881688.0625 101.170853 408485.625 102.055267 745854.0 116.082123 4132399.75 116.469139 462320.28125 118.050102 35841736.0 151.819504 490375.5 160.071548 111868768.0 166.564407 483742.1875 196.205658 489417.3125 210.22142 68711512.0 226.214798 550796.0 228.195663 598530.25 228.231125 635721.75 256.226746 16593025.0 272.221741 1719900.625 274.23819 602052.9375 289.249756 591939.6875 312.28241 480186.03125 331.269928 83545816.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353096 PEPMASS=331.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N4O3/c1-2-3-4-5-6-7-8-9-10-12-19-16(18)20-23-13-11-14(17)15(21)22/h14H,2-13,17H2,1H3,(H,21,22)(H3,18,19,20)/t14-/m0/s1 INCHIAUX=RTEVTUDTPDCLCS-AWEZNQCLSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353096 SCANS=10069 61.18639 28533.064453 62.454311 25615.128906 67.113937 27442.4375 72.045326 115024.984375 76.051521 100418.203125 86.651894 29726.738281 92.551018 62632.636719 97.940033 33362.703125 116.082542 141510.734375 118.050079 1093383.375 123.872589 28946.427734 127.787567 32194.166016 132.081528 61324.667969 134.060165 62984.324219 148.075623 447520.1875 155.112686 34356.570312 160.074707 7024360.0 172.662247 33829.484375 184.205826 2008284.625 210.2005 55857.273438 210.207001 32024.925781 210.22139 2191096.0 256.201782 64104.261719 256.226715 536390.625 272.220123 76033.710938 313.263519 46537.753906 331.271179 4031124.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353097 PEPMASS=353.251 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Undecanal (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N4O3/c1-2-3-4-5-6-7-8-9-10-12-19-16(18)20-23-13-11-14(17)15(21)22/h14H,2-13,17H2,1H3,(H,21,22)(H3,18,19,20)/t14-/m0/s1 INCHIAUX=RTEVTUDTPDCLCS-AWEZNQCLSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353097 SCANS=10070 70.051483 4199.557617 71.149147 4044.048584 75.013397 3634.200684 84.28537 4661.157715 92.551033 14652.55957 140.031784 16008.540039 182.05368 45368.671875 255.313812 4759.388184 307.244965 44242.96875 335.185638 4669.09668 335.2435 5595.567871 352.258606 4963.303711 353.251648 168409.484375 353.303345 14892.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016353098 PEPMASS=331.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O3/c1-2-3-4-5-6-7-8-9-10-12-19-14(15(21)22)11-13-23-20-16(17)18/h14,19H,2-13H2,1H3,(H,21,22)(H4,17,18,20)/t14-/m0/s1 INCHIAUX=JOLVTJKNDAOJDJ-AWEZNQCLSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353098 SCANS=10071 58.04076 344935.3125 60.056221 503340.5625 70.065781 653763.6875 72.041893 508923.5 72.045143 4934782.5 74.060577 594553.1875 76.051292 3384966.25 78.000076 526809.0625 82.815887 437073.90625 88.039726 598335.4375 92.548424 922025.625 92.554039 881688.0625 101.170853 408485.625 102.055267 745854.0 116.082123 4132399.75 116.469139 462320.28125 118.050102 35841736.0 151.819504 490375.5 160.071548 111868768.0 166.564407 483742.1875 196.205658 489417.3125 210.22142 68711512.0 226.214798 550796.0 228.195663 598530.25 228.231125 635721.75 256.226746 16593025.0 272.221741 1719900.625 274.23819 602052.9375 289.249756 591939.6875 312.28241 480186.03125 331.269928 83545816.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353099 PEPMASS=331.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Undecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O3/c1-2-3-4-5-6-7-8-9-10-12-19-14(15(21)22)11-13-23-20-16(17)18/h14,19H,2-13H2,1H3,(H,21,22)(H4,17,18,20)/t14-/m0/s1 INCHIAUX=JOLVTJKNDAOJDJ-AWEZNQCLSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353099 SCANS=10072 61.18639 28533.064453 62.454311 25615.128906 67.113937 27442.4375 72.045326 115024.984375 76.051521 100418.203125 86.651894 29726.738281 92.551018 62632.636719 97.940033 33362.703125 116.082542 141510.734375 118.050079 1093383.375 123.872589 28946.427734 127.787567 32194.166016 132.081528 61324.667969 134.060165 62984.324219 148.075623 447520.1875 155.112686 34356.570312 160.074707 7024360.0 172.662247 33829.484375 184.205826 2008284.625 210.2005 55857.273438 210.207001 32024.925781 210.22139 2191096.0 256.201782 64104.261719 256.226715 536390.625 272.220123 76033.710938 313.263519 46537.753906 331.271179 4031124.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353100 PEPMASS=353.251 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Undecanal (known isomers: 1; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O3/c1-2-3-4-5-6-7-8-9-10-12-19-14(15(21)22)11-13-23-20-16(17)18/h14,19H,2-13H2,1H3,(H,21,22)(H4,17,18,20)/t14-/m0/s1 INCHIAUX=JOLVTJKNDAOJDJ-AWEZNQCLSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353100 SCANS=10073 70.051483 4199.557617 71.149147 4044.048584 75.013397 3634.200684 84.28537 4661.157715 92.551033 14652.55957 140.031784 16008.540039 182.05368 45368.671875 255.313812 4759.388184 307.244965 44242.96875 335.185638 4669.09668 335.2435 5595.567871 352.258606 4963.303711 353.251648 168409.484375 353.303345 14892.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016353101 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(22)16-17/h11-12,16,20-22H,2-10,13-15H2,1H3 INCHIAUX=FBKYKXXNIGMODQ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353101 SCANS=10074 50.880959 76468.976562 53.342178 49413.683594 57.16721 54865.085938 62.664211 72389.546875 62.821541 53200.554688 64.810417 58671.734375 67.809624 59450.753906 84.755913 66307.414062 91.054741 356244.71875 92.554077 209246.4375 96.933853 85470.84375 119.049309 579062.125 135.043549 107126.242188 136.047424 171262.234375 137.059601 10962777.0 140.42923 68278.523438 149.831436 65155.164062 149.919586 76234.757812 172.205841 2656506.5 184.205505 694854.125 207.40686 75236.242188 219.487885 79909.671875 262.243591 199880.4375 308.257843 10206618.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353102 PEPMASS=308.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H33NO2/c1-2-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(22)16-17/h11-12,16,20-22H,2-10,13-15H2,1H3 INCHIAUX=FBKYKXXNIGMODQ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353102 SCANS=10075 50.218971 3184.575439 86.030273 3613.644531 91.05468 13859.555664 92.551338 10328.486328 102.317619 4166.431641 102.820084 4353.682129 119.049133 10989.685547 137.059647 252226.265625 151.096573 6492.953613 156.696442 4081.646973 159.221191 4532.186523 172.192062 7337.541992 172.205841 64324.210938 184.205902 20799.351562 226.253113 4405.508301 251.155167 4049.003662 308.221283 8303.374023 308.257965 264225.15625 308.296539 5003.973633 308.308533 6779.816895 END IONS BEGIN IONS TITLE=CCMSLIB00016353103 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18/h16H,2-14H2,1H3,(H,17,18) INCHIAUX=RKMRWFCMRLJSNI-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353103 SCANS=10076 52.38306 17598.794922 55.768349 14427.056641 57.070808 101309.085938 62.93914 16879.371094 64.560204 29023.423828 70.628166 15292.992188 71.086166 60387.546875 76.888451 14965.553711 85.101608 69039.140625 86.060623 837605.25 87.044617 781991.25 92.55011 53413.933594 101.273552 17012.080078 101.433037 15433.907227 104.071182 36237.289062 109.411133 19339.242188 158.315994 16190.560547 172.205811 615204.5625 240.210464 12995.111328 240.232086 330981.375 243.118286 19662.402344 258.242462 10050533.0 258.287323 55850.664062 258.29895 69867.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016353104 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18/h16H,2-14H2,1H3,(H,17,18) INCHIAUX=RKMRWFCMRLJSNI-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353104 SCANS=10077 53.731812 224656.71875 56.54187 190325.5 57.070721 597306.0 64.560097 253147.84375 64.78643 211894.078125 71.086082 510712.84375 85.101471 484915.28125 86.055511 351748.375 86.060631 8094789.5 87.044632 7258075.5 92.552177 1098147.0 95.761093 233582.375 106.461639 233780.0 110.262032 219116.953125 116.093552 222916.03125 135.984634 239013.375 165.456039 242246.546875 172.205887 5772881.0 216.802872 240899.5625 240.231979 2684580.0 253.340073 290824.21875 258.242462 96131856.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353105 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-16-14-18-15-19-16/h14-15,17H,2-13H2,1H3,(H,18,19) INCHIAUX=SEYJVZIZISLLBD-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353105 SCANS=10078 52.10527 465611.84375 52.15728 493687.8125 61.930161 446665.1875 66.56395 847606.6875 73.131447 483610.0625 77.995667 504495.0 82.054047 488282.46875 83.060997 40220908.0 83.065559 684044.5 95.060806 10523415.0 112.087212 721811.375 126.545471 491219.96875 152.056229 567801.5625 156.371536 516763.90625 172.205826 1698131.25 184.206009 9526146.0 189.999405 594336.625 224.302933 544860.5 264.243835 1399834.25 266.258759 224056576.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353106 PEPMASS=266.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C16H31N3/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-16-14-18-15-19-16/h14-15,17H,2-13H2,1H3,(H,18,19) INCHIAUX=SEYJVZIZISLLBD-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353106 SCANS=10079 54.196819 680978.5625 65.015572 684507.0625 66.563904 1254480.125 66.866158 990074.75 70.358688 770734.4375 70.841621 855805.6875 72.023361 744829.1875 79.694962 854167.5625 82.054199 1442415.75 83.060982 114207864.0 87.813454 928858.75 92.55262 1988350.125 95.060837 28923378.0 118.622673 864297.625 119.12355 957417.4375 172.205521 8065579.0 184.205902 28364328.0 258.020935 971526.0 264.24295 4462766.5 266.199493 4227983.0 266.258728 695163456.0 266.318817 4328610.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353107 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Undecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-2-3-4-5-6-7-8-9-11-14-21-16(17(23)24)13-10-12-15-22-18(19)20/h16,21H,2-15H2,1H3,(H,23,24)(H4,19,20,22)/t16-/m0/s1 INCHIAUX=WQFGGEPDKUUMLQ-INIZCTEOSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353107 SCANS=10080 52.683109 272634.96875 57.30843 275923.71875 59.750401 301480.53125 60.056271 1542059.875 61.419609 326475.1875 71.630371 383854.40625 84.081383 18175566.0 84.08551 262601.90625 85.825546 677751.5 86.096977 3378055.75 92.548737 807568.3125 92.554703 791179.75 99.092117 1576242.875 111.091843 1338051.375 112.076103 2809665.25 126.102661 6878685.0 126.6726 334056.125 127.086601 5427298.5 128.108765 608650.5625 128.118271 10094185.0 130.086258 1550702.125 136.08696 452023.90625 138.47377 392935.90625 144.113068 60953176.0 154.097519 2363754.0 172.107864 4426635.0 172.205978 1139485.5 221.191101 395919.53125 238.228394 548017.0625 238.25267 12951467.0 240.242996 919221.8125 240.249496 553778.1875 240.268097 27932712.0 240.293137 509357.3125 265.263824 1495390.5 280.275177 2621837.25 282.289551 3626762.5 283.274017 10698683.0 284.232849 394215.71875 284.257904 19228532.0 299.316528 5067342.5 301.286407 781583.8125 325.296875 762475.375 326.279449 8466396.0 343.219543 1446074.875 343.237915 1065239.125 343.306274 212344512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353108 PEPMASS=343.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Undecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-2-3-4-5-6-7-8-9-11-14-21-16(17(23)24)13-10-12-15-22-18(19)20/h16,21H,2-15H2,1H3,(H,23,24)(H4,19,20,22)/t16-/m0/s1 INCHIAUX=WQFGGEPDKUUMLQ-INIZCTEOSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353108 SCANS=10081 51.146351 11038.74707 52.46587 12287.967773 71.982872 84543.734375 83.361969 13367.836914 84.081444 346431.875 86.015457 143373.875 86.096809 74207.0625 87.405823 14767.943359 90.977226 214988.0625 91.89711 15181.094727 92.551132 35832.660156 99.092194 46334.519531 111.091507 32998.351562 112.075752 49363.371094 126.102783 99798.945312 127.086723 94440.734375 128.118393 198020.046875 130.086182 19237.865234 143.185226 16612.072266 144.096176 23379.013672 144.113098 1104988.125 144.121872 25329.875 150.279297 17237.056641 154.097244 50727.765625 158.964081 61149.511719 160.075394 21538.552734 172.107956 70079.421875 172.205948 18046.996094 174.091034 63399.878906 176.065598 26905.777344 180.112274 16081.34375 200.106934 24795.652344 207.956802 134227.0625 221.989273 26084.162109 230.409378 18500.320312 238.252609 245472.5 240.250351 13444.46582 240.268204 583805.0625 265.262817 29731.615234 280.275543 56714.4375 282.289215 76983.351562 283.274292 146625.28125 284.25824 357854.1875 299.316864 111755.148438 302.009521 19046.855469 302.184235 192645.34375 314.247253 66898.570312 326.24704 432294.03125 326.280853 115151.890625 343.306305 3692841.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353109 PEPMASS=343.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Undecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-2-3-4-5-6-7-8-9-11-14-21-18(20)22-15-12-10-13-16(19)17(23)24/h16H,2-15,19H2,1H3,(H,23,24)(H3,20,21,22)/t16-/m0/s1 INCHIAUX=BDXKQRDPGPDATN-INIZCTEOSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353109 SCANS=10082 52.683109 272634.96875 57.30843 275923.71875 59.750401 301480.53125 60.056271 1542059.875 61.419609 326475.1875 71.630371 383854.40625 84.081383 18175566.0 84.08551 262601.90625 85.825546 677751.5 86.096977 3378055.75 92.548737 807568.3125 92.554703 791179.75 99.092117 1576242.875 111.091843 1338051.375 112.076103 2809665.25 126.102661 6878685.0 126.6726 334056.125 127.086601 5427298.5 128.108765 608650.5625 128.118271 10094185.0 130.086258 1550702.125 136.08696 452023.90625 138.47377 392935.90625 144.113068 60953176.0 154.097519 2363754.0 172.107864 4426635.0 172.205978 1139485.5 221.191101 395919.53125 238.228394 548017.0625 238.25267 12951467.0 240.242996 919221.8125 240.249496 553778.1875 240.268097 27932712.0 240.293137 509357.3125 265.263824 1495390.5 280.275177 2621837.25 282.289551 3626762.5 283.274017 10698683.0 284.232849 394215.71875 284.257904 19228532.0 299.316528 5067342.5 301.286407 781583.8125 325.296875 762475.375 326.279449 8466396.0 343.219543 1446074.875 343.237915 1065239.125 343.306274 212344512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353110 PEPMASS=343.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Undecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H38N4O2/c1-2-3-4-5-6-7-8-9-11-14-21-18(20)22-15-12-10-13-16(19)17(23)24/h16H,2-15,19H2,1H3,(H,23,24)(H3,20,21,22)/t16-/m0/s1 INCHIAUX=BDXKQRDPGPDATN-INIZCTEOSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353110 SCANS=10083 51.146351 11038.74707 52.46587 12287.967773 71.982872 84543.734375 83.361969 13367.836914 84.081444 346431.875 86.015457 143373.875 86.096809 74207.0625 87.405823 14767.943359 90.977226 214988.0625 91.89711 15181.094727 92.551132 35832.660156 99.092194 46334.519531 111.091507 32998.351562 112.075752 49363.371094 126.102783 99798.945312 127.086723 94440.734375 128.118393 198020.046875 130.086182 19237.865234 143.185226 16612.072266 144.096176 23379.013672 144.113098 1104988.125 144.121872 25329.875 150.279297 17237.056641 154.097244 50727.765625 158.964081 61149.511719 160.075394 21538.552734 172.107956 70079.421875 172.205948 18046.996094 174.091034 63399.878906 176.065598 26905.777344 180.112274 16081.34375 200.106934 24795.652344 207.956802 134227.0625 221.989273 26084.162109 230.409378 18500.320312 238.252609 245472.5 240.250351 13444.46582 240.268204 583805.0625 265.262817 29731.615234 280.275543 56714.4375 282.289215 76983.351562 283.274292 146625.28125 284.25824 357854.1875 299.316864 111755.148438 302.009521 19046.855469 302.184235 192645.34375 314.247253 66898.570312 326.24704 432294.03125 326.280853 115151.890625 343.306305 3692841.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353111 PEPMASS=286.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-11-17-13-14(18)12-15(17)16(19)20/h14-15,18H,2-13H2,1H3,(H,19,20) INCHIAUX=OCCICDVKDVUGNB-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353111 SCANS=10084 57.070801 102223.164062 60.05719 49845.355469 68.050377 187986.96875 68.925453 43147.320312 71.086319 88322.125 71.558167 71992.15625 73.373756 45786.636719 85.101982 51778.058594 86.060654 875628.4375 92.547813 94892.429688 92.554024 266598.28125 97.493103 41810.683594 100.076111 781051.5 114.055313 161420.765625 132.065628 830140.6875 200.187332 45228.789062 222.221649 721497.8125 240.181702 146189.09375 240.231918 17882014.0 240.266525 910205.5 268.227417 91179.0 286.171295 259696.890625 286.186157 276646.5625 286.237335 46456660.0 286.263763 995816.9375 286.294067 82584.257812 286.30481 285295.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353112 PEPMASS=352.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C20H33NO4/c1-2-3-4-5-6-7-8-9-10-13-21-17(20(24)25)14-16-11-12-18(22)19(23)15-16/h11-12,15,17,21-23H,2-10,13-14H2,1H3,(H,24,25) INCHIAUX=JECUULNVHDGZHQ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353112 SCANS=10085 51.937309 3972.92041 52.139469 3668.391846 57.070572 16311.941406 66.735527 4712.529785 71.086014 10684.469727 72.948486 4536.194336 82.009293 5268.07959 85.101669 11724.197266 88.039619 43387.652344 92.54789 8860.251953 92.554207 20626.287109 107.049469 13830.640625 111.04406 24086.619141 115.738274 5051.466309 118.163643 4953.03125 119.048988 5990.54541 121.064919 62393.59375 132.736923 4703.077148 135.044037 174638.5 137.059479 43467.664062 139.027832 6536.472656 139.038864 280039.15625 139.047653 3924.656982 139.049988 6257.17627 149.060074 5623.134766 152.070587 152617.4375 163.038712 110783.132812 166.086182 47733.082031 172.19072 9756.691406 172.20578 259573.890625 172.217377 3783.212646 181.049347 208247.25 184.206589 8233.264648 198.076187 14023.917969 204.129425 4836.793457 228.195755 72405.96875 230.128662 8554.322266 294.209564 14758.087891 295.211517 13859.467773 306.242218 1336455.0 352.247589 1895222.5 352.341125 16734.443359 352.360138 17895.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016353113 PEPMASS=286.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h15-16,18H,4-14H2,1-3H3,(H,19,20) INCHIAUX=JFPMFGJQZPIYBQ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353113 SCANS=10086 57.07095 161441.796875 58.242119 39513.519531 68.050217 219026.875 71.086243 108690.546875 71.557838 135651.0625 71.561256 42711.023438 75.492317 48779.265625 85.101807 81236.796875 86.060677 988351.25 95.085609 44305.742188 97.715553 40794.953125 100.076118 884893.9375 111.054611 40541.9375 114.055382 213420.296875 132.056335 75679.046875 132.065689 1094524.25 160.075317 76354.460938 190.439255 45110.050781 222.221664 957905.5625 231.135986 48141.710938 240.181427 134098.46875 240.231979 21811202.0 240.266617 1010238.6875 240.282547 77047.828125 256.890686 54023.96875 268.227051 174923.265625 286.170929 343214.125 286.186096 314630.5625 286.237396 58465700.0 286.264008 1210970.625 286.293976 132077.96875 286.304565 367048.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016353114 PEPMASS=286.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C17H35NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h15-16,18H,4-14H2,1-3H3,(H,19,20) INCHIAUX=JFPMFGJQZPIYBQ-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353114 SCANS=10087 54.721661 4680.135742 55.055248 4749.660156 57.068218 10927.686523 57.070789 84022.851562 60.066059 21819.761719 63.102879 4710.726074 68.050232 17411.271484 71.086304 51269.65625 71.558167 7305.25 71.567352 14201.290039 75.705994 5443.98584 78.031273 6991.242188 85.10173 42371.082031 86.060631 60884.035156 86.097008 416393.40625 86.101242 4760.793457 92.553993 26058.730469 93.002792 6485.594727 96.698334 5382.757812 100.076073 46811.550781 100.112617 53548.558594 114.054871 7587.594238 132.065613 57534.496094 132.101822 98165.734375 146.956467 5871.916504 184.205994 92293.265625 198.221542 94517.085938 217.050156 6613.026855 222.221878 57570.761719 240.175522 10703.083008 240.188705 8721.214844 240.233154 1157140.625 240.26828 10967116.0 240.308746 77160.117188 240.318802 73256.640625 240.334229 27721.779297 240.376038 9378.383789 268.227112 10012.998047 286.209656 56914.226562 286.237976 2705546.25 286.273651 7769809.5 286.3396 52871.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016353115 PEPMASS=294.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C14H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-19(16,17)18/h3-14H2,1-2H3,(H,16,17,18) INCHIAUX=LURHDFLJDLVQJL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353115 SCANS=10088 50.929111 204814.28125 55.523972 184042.234375 57.068169 318717.9375 57.070751 2969133.5 58.066051 1662845.0 66.439102 210748.984375 71.086166 1190047.75 73.550812 520306.1875 79.410347 218500.65625 85.101898 1296640.25 92.54953 235893.265625 92.55452 253946.9375 95.833 215340.984375 96.995857 257663.0625 103.389267 270633.4375 121.064583 490257.96875 122.027206 1330941.0 122.068314 768077.0625 130.269165 241897.5625 138.021667 608804.6875 140.037476 57545616.0 152.039566 270084.40625 159.922684 280902.6875 198.221436 8130967.5 212.236679 2278605.5 261.2453 250524.484375 294.140015 1671585.25 294.154266 1211119.875 294.209412 256974320.0 294.263763 1962804.75 294.275818 1395955.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353116 PEPMASS=294.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C14H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-19(16,17)18/h3-14H2,1-2H3,(H,16,17,18) INCHIAUX=LURHDFLJDLVQJL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353116 SCANS=10089 57.0686 96162.414062 57.07082 785362.6875 58.065899 527422.4375 65.701057 107670.296875 71.086182 484714.125 73.509567 119446.679688 73.551491 142212.71875 85.10173 227377.984375 92.551048 495352.40625 108.225723 132146.84375 110.530258 132312.125 122.027046 333279.75 128.427689 129897.8125 137.81778 127416.507812 140.037491 19033618.0 198.221603 2859262.25 212.237228 444993.625 225.621613 133055.25 233.304672 134007.0 294.140594 684671.6875 294.209442 106984304.0 294.263092 658894.3125 294.277618 585950.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016353117 PEPMASS=294.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C14H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-19(16,17)18/h3-14H2,1-2H3,(H,16,17,18) INCHIAUX=LURHDFLJDLVQJL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353117 SCANS=10090 57.070728 405349.09375 58.066021 447300.15625 59.132912 57213.421875 71.086319 355484.78125 73.551773 93921.820312 75.496094 59829.8125 83.061028 67352.132812 85.101807 152670.4375 92.550888 418287.53125 100.882973 56479.890625 104.419502 54732.8125 110.340782 60895.378906 121.064774 94340.117188 122.027008 152625.34375 122.067833 95778.820312 138.022095 68063.171875 140.037476 10674005.0 198.221481 1630469.125 212.237183 369692.5 213.695465 85261.898438 218.648758 62301.507812 294.141724 318970.1875 294.209412 42777492.0 294.264282 188618.890625 294.278595 265884.875 299.814087 74276.15625 306.547211 63503.941406 END IONS BEGIN IONS TITLE=CCMSLIB00016353118 PEPMASS=316.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C14H31NO3S/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-19(16,17)18/h3-14H2,1-2H3,(H,16,17,18) INCHIAUX=LURHDFLJDLVQJL-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353118 SCANS=10091 50.496948 11633.913086 57.070992 17697.076172 58.065891 14496.990234 64.032028 12169.198242 72.081429 16682.820312 79.047058 30881.195312 85.101868 16104.882812 92.552353 30588.332031 102.055298 40106.515625 116.070709 39992.167969 130.977203 47287.984375 132.081116 75079.132812 132.662384 15169.111328 133.084045 51322.9375 144.069031 20930.330078 144.080765 852716.875 145.049881 23645.056641 145.084198 795034.75 151.718521 15566.536133 157.814087 15937.18457 162.019699 37267.234375 165.149765 15318.369141 184.205948 527483.1875 185.192291 26300.605469 185.209305 660690.9375 198.221786 40709.84375 198.685959 14990.491211 210.221634 130435.84375 212.237076 849872.0625 212.267166 20769.279297 228.23172 63435.183594 238.216675 58276.5 243.731155 17134.271484 256.199036 32118.425781 256.226715 933930.5625 270.241791 66015.539062 274.236877 118959.53125 298.236847 22795.689453 316.091583 28608.246094 316.114594 74383.335938 316.131775 49211.808594 316.191376 11672754.0 316.249512 547513.5625 316.282684 520869.4375 316.310944 9802.46875 316.319336 28825.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016353119 PEPMASS=316.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(20)21)14(2)22-15(3)19/h14,16,18H,4-13H2,1-3H3,(H,20,21)/t14-,16+/m1/s1 INCHIAUX=DIIYREJWLBNLCB-ZBFHGGJFSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353119 SCANS=10092 56.050289 7682.922852 57.070869 11133.49707 70.066002 15047.738281 71.08638 7940.109863 85.101677 13002.414062 92.552917 11283.929688 102.055367 22735.378906 116.070641 19903.929688 117.07019 10090.52832 118.065147 32107.259766 118.072678 9916.78125 119.068604 10471.412109 132.080688 187818.15625 133.084183 126990.609375 134.6185 6095.902832 144.080673 2258247.0 145.052261 8845.491211 145.084137 1952970.0 154.443665 7272.025879 184.205795 1163593.875 185.209274 1504662.375 193.662445 7733.725098 199.225235 9926.203125 201.988846 6886.335449 210.220856 70002.054688 212.236893 15957.794922 217.693161 7688.816406 228.231369 27722.603516 230.275131 7199.782227 238.216187 33797.933594 256.199005 12019.759766 256.226746 422605.28125 256.247192 6627.587402 259.521027 7616.647461 270.242188 26774.380859 274.236969 44898.664062 316.194916 67227.53125 316.247253 219704.53125 316.281647 1192189.25 328.094879 7214.37207 END IONS BEGIN IONS TITLE=CCMSLIB00016353120 PEPMASS=316.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C17H33NO4/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(20)21)14(2)22-15(3)19/h14,16,18H,4-13H2,1-3H3,(H,20,21)/t14-,16+/m1/s1 INCHIAUX=DIIYREJWLBNLCB-ZBFHGGJFSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353120 SCANS=10093 53.679989 30175.244141 56.050381 449100.25 57.068211 39402.578125 57.070801 626506.125 58.065899 68983.710938 64.055847 37944.765625 69.665451 30412.800781 70.065857 424882.03125 71.086273 650599.3125 72.081444 162530.125 74.060677 105765.046875 83.08606 42210.828125 84.044983 64377.28125 84.08149 75603.117188 85.028763 61847.695312 85.101807 555176.375 88.076462 190421.296875 92.55101 147276.671875 93.414436 34805.132812 93.644997 31349.064453 97.101662 80350.679688 98.060364 203749.296875 99.116966 54473.480469 102.048424 68333.609375 102.055344 1720119.5 102.060661 36805.414062 112.112518 46872.28125 116.0709 1310346.0 118.065117 79283.835938 120.065643 83140.3125 126.127769 71013.546875 132.080826 517707.5 133.084091 425222.5625 141.847046 40684.917969 144.080719 7415562.0 145.049835 563650.9375 145.084213 6660530.5 170.190155 76183.835938 172.206024 52216.921875 182.190796 51486.792969 184.205887 3681177.25 185.20932 4887439.5 185.226852 69660.125 189.23912 42499.21875 200.200882 66207.90625 210.221436 4202259.5 212.237183 395413.8125 228.209122 90250.382812 228.231995 1972112.75 230.211533 56272.539062 238.197159 59704.898438 238.216217 2289400.5 256.155701 61388.460938 256.171234 150298.546875 256.226776 23487148.0 256.269501 94542.25 256.282654 182432.6875 270.24234 1526480.75 274.237335 2638076.75 298.237061 406638.0 312.229706 40492.75 316.188965 300018.875 316.247406 10057466.0 316.282562 3057317.75 316.326355 63851.480469 316.335571 41024.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016353121 PEPMASS=374.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H35NO6/c1-2-3-4-5-6-7-8-9-10-14-20-16(19(24)25)13-15-26-18(23)12-11-17(21)22/h16,20H,2-15H2,1H3,(H,21,22)(H,24,25)/t16-/m0/s1 INCHIAUX=BKJLUHVFBDTWLX-INIZCTEOSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:821 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353121 SCANS=10094 51.11496 15538.429688 55.79895 15040.675781 56.05024 37778.167969 57.070709 61552.4375 60.04504 18279.136719 60.167019 15846.12207 60.85733 16468.167969 70.06588 239213.609375 71.085999 31409.787109 74.024239 47293.792969 74.060753 151122.75 75.044273 18058.462891 76.06797 18582.263672 84.045128 30096.033203 85.10157 37536.996094 88.039757 106676.703125 92.554329 37199.648438 93.562111 20966.425781 101.023857 129084.539062 102.055344 607320.5 103.039337 44181.757812 104.552513 17655.951172 114.10202 22872.0625 120.065376 75721.164062 184.059052 18446.210938 184.206131 49031.0625 203.054901 63295.03125 210.221451 3792315.25 221.969772 19152.972656 228.198883 135334.890625 228.231995 1499112.25 238.216293 23085.123047 256.226715 5542789.0 274.237244 2039001.875 296.435577 21032.388672 301.874664 18726.71875 301.992523 20861.945312 324.383667 17983.363281 328.248047 36253.160156 374.253204 9283070.0 374.350952 59887.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016353122 PEPMASS=276.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C19H33N/c1-2-3-4-5-6-7-8-9-13-17-20-18-16-19-14-11-10-12-15-19/h10-12,14-15,20H,2-9,13,16-18H2,1H3 INCHIAUX=ZVFNVYWYLOHOKW-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353122 SCANS=10095 51.619202 330566.8125 53.47496 285743.0625 54.90052 329788.3125 69.066261 341406.34375 71.01313 299730.90625 79.054977 692930.375 80.237556 327477.5 86.675323 352611.21875 92.551224 2268436.0 103.054817 668741.625 105.070251 87473896.0 109.352867 315581.3125 122.096519 1290729.125 132.523727 326827.625 135.001556 316648.28125 171.698349 319020.96875 184.206009 4383430.0 276.205048 1498315.25 276.268341 236307808.0 276.331146 1386712.125 278.485016 318110.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016353123 PEPMASS=276.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C19H33N/c1-2-3-4-5-6-7-8-9-13-17-20-18-16-19-14-11-10-12-15-19/h10-12,14-15,20H,2-9,13,16-18H2,1H3 INCHIAUX=ZVFNVYWYLOHOKW-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353123 SCANS=10096 53.607029 1060233.0 57.070881 1580852.625 61.722111 1069942.375 69.065941 2195650.75 71.08622 1460618.375 75.668503 1086438.0 79.054916 3110153.75 92.550293 8990701.0 92.926567 1118440.5 94.69175 1267661.875 96.139938 1077083.125 103.054428 2880605.5 105.05574 2697190.75 105.070236 399645920.0 113.977943 1311924.75 122.096657 4880082.5 128.267014 1183289.5 136.473679 1380615.75 136.959381 1121370.375 145.382233 1216651.875 176.544403 1356125.875 179.34436 1183120.375 184.205978 17651020.0 216.781113 1244016.25 276.204987 6337626.0 276.26825 907954368.0 276.329956 4978921.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353124 PEPMASS=331.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24)16-20(18)21/h11-12,16-17,22-24H,2-10,13-15H2,1H3 INCHIAUX=KTGXQTQUKHMMJI-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353124 SCANS=10097 67.227966 4307.616699 74.613167 3804.385986 76.051514 5709.776855 76.788673 3677.346924 77.896332 3840.663818 84.860222 3838.901611 92.037537 4390.082031 92.338928 4264.791504 118.050034 40752.632812 132.080231 6088.694824 134.059937 4801.399414 141.285202 4154.651855 141.486313 3996.187256 148.075867 34396.375 150.580841 4258.278809 160.075439 420656.34375 184.20578 151683.796875 184.22226 7073.779297 205.68454 3960.078613 210.221542 64557.867188 219.556854 4126.780273 224.133423 5050.579102 226.875931 4765.882812 244.887909 7894.509277 256.227783 16352.255859 266.872284 11180.660156 268.094757 17388.853516 284.883759 20094.966797 313.263428 13550.265625 331.272461 155602.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016353125 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H34N2O/c1-2-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24)16-20(18)21/h11-12,16-17,22-24H,2-10,13-15H2,1H3 INCHIAUX=KTGXQTQUKHMMJI-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353125 SCANS=10098 50.27076 17531.318359 79.760567 19548.699219 83.526367 23388.34375 92.552162 201093.8125 106.313026 21136.257812 115.054451 82291.523438 117.057167 26995.960938 129.559097 20447.720703 132.080826 221560.8125 133.065155 27238.492188 134.059967 350431.75 142.064819 39520.703125 143.072571 24803.855469 144.080505 47574.902344 147.972366 21346.378906 148.075592 2664104.25 159.098358 32221.271484 160.024277 33685.308594 160.047836 194291.234375 160.053528 108194.359375 160.075577 29598232.0 160.097504 198885.78125 160.103195 218175.34375 160.11058 81657.765625 172.205353 52113.355469 184.205841 9864899.0 184.239609 56731.109375 198.221344 54546.808594 257.615173 27024.800781 297.287659 25502.337891 313.262482 46976.09375 331.273956 5635548.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353126 PEPMASS=280.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C13H29NO3S/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-18(15,16)17/h14H,2-13H2,1H3,(H,15,16,17) INCHIAUX=AOYTXRBTTWLWLP-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353126 SCANS=10099 53.096931 7699.919922 57.070801 109902.773438 70.04763 10538.654297 71.086189 57866.484375 83.061096 45559.816406 85.101822 37966.980469 92.551521 49900.933594 95.060837 48927.800781 108.011681 128189.289062 109.774849 7974.045898 112.087227 35518.578125 126.022034 1289684.125 128.143387 83796.828125 140.037567 39946.871094 145.893402 8901.201172 179.931107 9613.588867 184.206055 27701.050781 186.221558 17425.064453 198.221558 303468.84375 198.240112 11282.901367 206.730011 9465.81543 231.726822 8643.536133 271.401886 9832.234375 278.257111 20251.052734 280.193756 4299490.0 280.248657 26092.183594 280.274292 1443854.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353127 PEPMASS=315.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H34N2/c1-2-3-4-5-6-7-8-9-12-16-22-17-15-19-18-23-21-14-11-10-13-20(19)21/h10-11,13-14,18,22-23H,2-9,12,15-17H2,1H3 INCHIAUX=NHXRCZYFTPZPTO-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353127 SCANS=10100 72.471687 63838.859375 75.073334 64661.949219 75.078163 60522.679688 78.106194 74786.914062 80.312828 74340.914062 81.480324 69423.898438 92.553177 355908.0 101.39991 91983.8125 103.841019 62205.96875 117.852379 67545.4375 118.064911 347634.0625 132.080765 2067203.125 141.083435 74367.6875 144.080719 28812052.0 184.205856 18313810.0 184.23999 123815.078125 286.887238 84946.453125 298.210968 79708.5 315.279114 7461086.5 316.924744 81895.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016353128 PEPMASS=315.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H34N2/c1-2-3-4-5-6-7-8-9-12-16-22-17-15-19-18-23-21-14-11-10-13-20(19)21/h10-11,13-14,18,22-23H,2-9,12,15-17H2,1H3 INCHIAUX=NHXRCZYFTPZPTO-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353128 SCANS=10101 81.423073 8578.935547 84.541313 9338.961914 92.548233 12478.65625 92.553268 31283.800781 96.374474 8027.259766 117.05809 8846.138672 117.069641 14115.595703 118.065147 41986.894531 132.080765 259914.625 143.072693 10538.890625 144.080688 4157815.75 172.205109 11781.608398 184.205826 2684035.75 198.221939 13090.794922 315.279083 1196730.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353129 PEPMASS=315.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H34N2/c1-2-3-4-5-6-7-8-9-12-16-22-17-15-19-18-23-21-14-11-10-13-20(19)21/h10-11,13-14,18,22-23H,2-9,12,15-17H2,1H3 INCHIAUX=NHXRCZYFTPZPTO-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353129 SCANS=10102 51.989109 3402.657959 57.071201 4055.956299 64.462021 3693.139404 80.380623 4033.216797 92.55069 18267.390625 96.476913 3926.014648 110.028351 3859.168213 132.080933 7752.86084 144.080612 112937.007812 163.397644 4453.238281 184.205811 63484.582031 298.28949 4394.93457 315.211945 5073.920898 315.27951 31274.638672 END IONS BEGIN IONS TITLE=CCMSLIB00016353130 PEPMASS=315.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H34N2/c1-2-3-4-5-6-7-8-9-12-16-22-17-15-19-18-23-21-14-11-10-13-20(19)21/h10-11,13-14,18,22-23H,2-9,12,15-17H2,1H3 INCHIAUX=NHXRCZYFTPZPTO-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353130 SCANS=10103 69.135384 3949.615234 79.841187 4632.00293 88.05423 4339.024414 92.552567 12557.839844 102.101883 4028.119629 106.832916 4716.474121 132.080795 23156.800781 144.068909 9615.488281 144.08075 346155.46875 144.092255 10760.25293 157.097321 4342.132812 158.153885 93630.304688 184.205933 213195.3125 220.265533 5009.462402 225.041092 7179.600586 233.450272 4542.673828 299.059113 4956.72168 315.20755 5091.180176 315.279144 102472.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016353131 PEPMASS=315.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H34N2/c1-2-3-4-5-6-7-8-9-12-16-22-17-15-19-18-23-21-14-11-10-13-20(19)21/h10-11,13-14,18,22-23H,2-9,12,15-17H2,1H3 INCHIAUX=NHXRCZYFTPZPTO-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353131 SCANS=10104 54.537571 3831.291504 64.68428 3623.039795 78.697212 3862.006836 79.121887 4015.169189 121.806396 4861.086426 128.64473 4187.507812 137.171387 3941.507568 144.08075 70432.421875 184.206024 48413.53125 250.742737 4662.016113 268.898193 5423.246582 291.912628 5364.26416 315.279785 20633.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016353132 PEPMASS=292.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-16-20-17-15-18-11-13-19(21)14-12-18/h11-14,20-21H,2-10,15-17H2,1H3 INCHIAUX=ABLBQYAYENPUPS-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353132 SCANS=10105 51.57608 87260.132812 53.99189 87843.046875 57.0709 159629.078125 59.771778 93662.28125 71.086121 175180.0 73.064407 171497.015625 73.207413 116771.648438 77.039658 101046.828125 80.979027 96034.289062 85.101158 139987.1875 91.054916 470042.4375 91.232964 102989.070312 92.551147 487464.59375 93.070343 1357958.75 95.04966 233995.546875 98.663834 107590.367188 103.054604 733162.0 117.229874 102341.953125 121.046822 469760.875 121.050522 364449.90625 121.064919 76007368.0 121.082893 578368.8125 121.08815 163155.140625 134.095566 101344.585938 172.20575 8739227.0 184.205841 141352.359375 246.205093 315263.15625 274.251831 242490.90625 287.05246 133392.59375 292.196075 368526.28125 292.209961 615249.25 292.26297 58993548.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353133 PEPMASS=292.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-16-20-17-15-18-11-13-19(21)14-12-18/h11-14,20-21H,2-10,15-17H2,1H3 INCHIAUX=ABLBQYAYENPUPS-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353133 SCANS=10106 51.024071 56302.445312 56.32909 55357.777344 57.070702 182322.390625 64.419182 69327.390625 65.039703 68892.21875 71.086212 101671.601562 73.064407 130083.015625 77.039467 157310.859375 83.624641 62168.371094 85.101501 158119.21875 91.054649 474659.90625 92.549477 356452.96875 93.070312 1832061.5 95.049507 250582.578125 103.054573 825901.375 105.04512 95139.203125 121.030724 113508.164062 121.046509 600928.1875 121.050774 339163.34375 121.064888 85481952.0 121.079147 624391.3125 121.082863 617537.0 121.088577 223407.28125 154.454834 65588.75 168.16922 78767.859375 172.205704 9656676.0 184.205704 222396.390625 274.252136 246617.03125 288.49295 74269.328125 292.193909 488583.625 292.208069 256747.484375 292.262909 63734432.0 292.317078 428822.84375 292.330658 439388.4375 292.350159 157921.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016353134 PEPMASS=292.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Undecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-16-20-17-15-18-11-13-19(21)14-12-18/h11-14,20-21H,2-10,15-17H2,1H3 INCHIAUX=ABLBQYAYENPUPS-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch2_P2_A11.mzML:scan:5262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353134 SCANS=10107 59.049809 4843.84082 65.756073 4168.855957 71.086143 5156.345703 83.482178 3559.880615 85.10144 6074.941406 89.060112 7230.608398 92.552567 4303.51709 107.07045 24097.380859 121.064972 242216.984375 121.073837 9912.674805 135.099991 3826.130615 157.661911 4422.078613 172.205963 28298.1875 292.230225 7474.284668 292.263031 225811.421875 292.290344 9480.477539 293.105469 4143.435059 END IONS BEGIN IONS TITLE=CCMSLIB00016353135 PEPMASS=422.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Undecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C21H35N5O4/c1-2-3-4-5-6-7-8-9-10-11-22-21-24-19-18(20(29)25-21)23-14-26(19)17-12-15(28)16(13-27)30-17/h14-17,27-28H,2-13H2,1H3,(H2,22,24,25,29)/t15-,16+,17+/m0/s1 INCHIAUX=JDMANDYRFOXLLB-GVDBMIGSSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353135 SCANS=10108 51.62854 3048.523438 53.126881 3542.87207 54.49276 3207.774414 57.070641 7209.554688 62.959549 3541.300781 71.0495 4251.14209 71.085938 5597.869141 74.654953 4100.367676 75.95742 3929.848389 76.555267 18422.220703 92.552109 31491.15625 99.04435 12946.900391 99.674133 3906.418457 101.123238 4631.757812 105.037201 9229.962891 110.03582 7110.147949 112.08725 4621.870117 116.106583 6937.611816 117.05455 40014.808594 122.071472 55225.96875 124.086937 18592.845703 128.045151 15394.639648 135.021469 5327.688965 135.031326 13462.928711 136.075592 4102.352051 137.045624 13471.235352 151.940674 4196.760254 152.056442 480258.6875 153.040573 72638.335938 153.113358 25807.972656 165.995285 7332.935059 168.011047 13909.438477 173.500244 4666.259766 176.313202 5104.544434 180.128967 13688.639648 181.124847 14344.3125 184.00589 41606.191406 186.022537 5488.390137 202.157837 5597.407227 227.353821 4624.719727 243.0811 4641.904297 252.068436 186867.609375 269.142914 27402.796875 270.078522 57175.058594 271.157806 9388.069336 273.09903 7827.042969 289.202545 19945.248047 290.232666 5973.375977 301.121338 71556.960938 303.647064 6032.019043 306.093689 6416.444824 306.155182 48222.035156 306.170197 44156.730469 306.228149 7641201.0 306.285034 37576.816406 306.301758 50773.144531 306.322693 21459.091797 306.383789 8843.736328 307.085266 12481.52832 307.211273 47984.523438 342.963959 4659.868652 422.184204 53444.917969 422.315399 13846.454102 END IONS BEGIN IONS TITLE=CCMSLIB00016353136 PEPMASS=422.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Undecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C21H35N5O4/c1-2-3-4-5-6-7-8-9-10-11-22-19-16-20(24-13-23-19)26(14-25-16)21-18(29)17(28)15(12-27)30-21/h13-15,17-18,21,27-29H,2-12H2,1H3,(H,22,23,24)/t15-,17-,18-,21-/m1/s1 INCHIAUX=PGRORRDESWFPBI-QTQZEZTPSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353136 SCANS=10109 51.62854 3048.523438 53.126881 3542.87207 54.49276 3207.774414 57.070641 7209.554688 62.959549 3541.300781 71.0495 4251.14209 71.085938 5597.869141 74.654953 4100.367676 75.95742 3929.848389 76.555267 18422.220703 92.552109 31491.15625 99.04435 12946.900391 99.674133 3906.418457 101.123238 4631.757812 105.037201 9229.962891 110.03582 7110.147949 112.08725 4621.870117 116.106583 6937.611816 117.05455 40014.808594 122.071472 55225.96875 124.086937 18592.845703 128.045151 15394.639648 135.021469 5327.688965 135.031326 13462.928711 136.075592 4102.352051 137.045624 13471.235352 151.940674 4196.760254 152.056442 480258.6875 153.040573 72638.335938 153.113358 25807.972656 165.995285 7332.935059 168.011047 13909.438477 173.500244 4666.259766 176.313202 5104.544434 180.128967 13688.639648 181.124847 14344.3125 184.00589 41606.191406 186.022537 5488.390137 202.157837 5597.407227 227.353821 4624.719727 243.0811 4641.904297 252.068436 186867.609375 269.142914 27402.796875 270.078522 57175.058594 271.157806 9388.069336 273.09903 7827.042969 289.202545 19945.248047 290.232666 5973.375977 301.121338 71556.960938 303.647064 6032.019043 306.093689 6416.444824 306.155182 48222.035156 306.170197 44156.730469 306.228149 7641201.0 306.285034 37576.816406 306.301758 50773.144531 306.322693 21459.091797 306.383789 8843.736328 307.085266 12481.52832 307.211273 47984.523438 342.963959 4659.868652 422.184204 53444.917969 422.315399 13846.454102 END IONS BEGIN IONS TITLE=CCMSLIB00016353137 PEPMASS=264.231 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Undecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-9-10-15-18-16-11-13-17(19)14-12-16/h11-14,18-19H,2-10,15H2,1H3 INCHIAUX=ASIFLGDTKHZGJM-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353137 SCANS=10110 55.805111 1631.13208 58.993141 1914.056152 63.937759 1775.963013 66.057426 3652.664307 88.151863 2127.467773 92.547958 2316.912354 92.552971 4200.570312 110.060303 99030.765625 122.059998 60395.023438 123.067772 5179.157227 124.075523 6184.54541 136.075562 48266.949219 145.699295 2170.587891 178.122162 3492.376465 179.130264 126967.578125 179.50444 2445.981201 180.121826 4900.952637 180.13797 161639.59375 192.137421 3852.605469 193.145905 51715.042969 193.162079 4258.764648 194.153717 131493.71875 207.161469 76166.296875 208.169388 29442.400391 219.173676 20649.054688 264.140625 2989.334473 264.173492 9474.675781 264.23175 1247459.875 264.278656 6340.660156 264.290192 8900.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016353138 PEPMASS=520.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Undecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C27H41N3O5S/c1-4-5-6-7-8-9-10-11-12-17-28-20(18-13-15-19(31)16-14-18)23(32)29-21-24(33)30-22(26(34)35)27(2,3)36-25(21)30/h13-16,20-22,25,28,31H,4-12,17H2,1-3H3,(H,29,32)(H,34,35)/t20?,21-,22+,25-/m1/s1 INCHIAUX=NRRRINVLSIBEOH-JLXZOULPSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353138 SCANS=10111 52.921791 3021.574951 55.055439 5109.07373 57.067982 8209.388672 57.07069 116358.90625 57.07346 5928.478027 57.806049 8000.735352 57.80917 33714.9375 70.029297 6340.474609 70.065826 112160.023438 71.049843 10220.479492 71.082359 7578.807617 71.086189 107249.046875 72.081413 4093.022217 82.065407 8617.900391 83.086037 4379.325195 84.081467 5432.973145 85.096497 5580.735352 85.1017 95537.242188 86.006401 35289.65625 90.08503 3730.993408 92.548927 7866.956543 92.553917 8004.85498 94.065483 5971.603516 96.008743 5060.65625 96.044548 26468.105469 96.080437 4202.044922 98.765732 3846.226318 99.044281 11340.956055 101.041397 3855.00415 107.04911 22080.828125 109.076073 7679.967285 110.060478 14858.864258 113.034828 10071.666016 113.133171 4352.290039 113.984306 19021.962891 114.001007 2965925.75 114.013832 13297.425781 114.017723 19885.566406 114.036926 49330.40625 114.054962 24370.080078 116.070747 26768.119141 119.049309 8257.680664 121.064552 6364.170898 122.060211 71553.179688 124.0867 4050.45166 126.037117 15832.548828 128.052658 11682.132812 128.070419 26151.314453 129.012039 4457.553711 133.086029 5405.878418 134.036224 14676.543945 134.059845 188516.078125 135.044159 6038.432617 137.005386 136888.421875 137.07077 64780.765625 138.055344 7379.700684 139.021027 38002.359375 139.086334 20086.919922 142.049545 15344.303711 146.059952 12915.536133 147.067474 10539.795898 148.075729 11330.005859 153.036591 16157.09082 153.048157 6059.56543 160.04248 234520.265625 160.055862 10473.147461 162.054733 100868.203125 163.020874 42248.855469 165.036804 12922.833008 165.055099 4218.484863 165.065598 280838.65625 165.080017 7792.443848 166.031784 12086.055664 167.081223 42980.976562 169.043015 12428.597656 170.190384 23712.888672 172.148529 6293.918945 172.157562 7866.416504 172.175064 43135.640625 172.181351 42281.386719 172.205688 5799760.5 172.230637 20093.705078 172.23674 37767.863281 172.245285 15524.703125 174.055313 23368.083984 174.09137 8471.961914 176.106735 5638.684082 178.031876 76504.921875 180.04744 345779.59375 181.042969 15863.529297 183.058899 11323.727539 183.076279 40559.996094 185.092056 20954.304688 187.053101 13150.832031 188.106583 5168.267578 189.065674 4949.171875 190.033737 5936.169922 190.049484 93190.148438 191.015961 18379.708984 193.044907 5511.864258 193.060562 167816.5625 194.02681 14018.765625 197.037476 7602.775879 199.05246 4864.064453 201.065109 5516.512695 206.02684 66043.21875 207.036514 6937.838867 208.026611 8267.456055 208.042328 758066.75 209.037277 22702.578125 211.053604 26707.40625 211.070892 375759.625 213.232361 9650.549805 215.048401 32938.863281 216.101608 49196.476562 220.096725 9931.166992 221.037445 5442.453613 222.044815 21712.021484 227.047638 26548.460938 230.063095 4415.16748 232.078903 9475.25 234.021408 180345.921875 243.112549 7774.975586 247.090118 11025.183594 249.105545 11371.725586 252.032196 21536.857422 255.042847 42442.578125 258.219849 10383.279297 259.108154 4841.776855 260.073303 6139.408691 260.236633 24649.498047 271.108795 5617.194824 275.084076 99200.40625 276.208618 15448.52832 276.23172 763179.0 277.100281 49647.09375 293.096588 5446.249512 303.078827 49735.929688 305.095001 80226.9375 321.0896 137569.546875 331.073975 14776.005859 339.278442 4188.127441 349.051483 4476.772461 349.084564 214136.265625 349.128845 7129.342773 473.104248 5259.602051 520.283142 664627.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353139 PEPMASS=502.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C21H36N5O7P/c1-2-3-4-5-6-7-8-9-10-11-22-19-16-20(24-13-23-19)26(14-25-16)21-18(28)17(27)15(33-21)12-32-34(29,30)31/h13-15,17-18,21,27-28H,2-12H2,1H3,(H,22,23,24)(H2,29,30,31)/t15-,17-,18-,21-/m1/s1 INCHIAUX=SGSUCBXYBNUDPQ-QTQZEZTPSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:1412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353139 SCANS=10112 51.614479 3986.976074 55.80439 58290.929688 56.12664 3672.581299 72.556618 14923.166992 72.560257 7880.753418 77.22953 4176.464355 84.744957 4415.621094 92.548607 4191.244629 92.553413 4965.38623 97.028893 59616.015625 119.950058 4360.414062 120.144043 3953.875488 122.894859 4067.296875 134.030228 6949.879883 136.06163 177250.578125 136.07222 7064.236816 170.125778 4353.427734 180.804108 4851.513184 196.020554 9837.916992 209.6539 4159.276855 290.165833 53472.796875 290.233429 8443654.0 290.285706 41462.363281 290.301544 54316.074219 290.378174 9808.105469 291.236816 8163.299316 312.065674 7123.976074 313.070007 12420.066406 332.241211 10844.27832 386.253143 7614.350098 404.266022 29052.429688 422.273285 7445.612793 502.24176 1010370.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353140 PEPMASS=524.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C21H36N5O7P/c1-2-3-4-5-6-7-8-9-10-11-22-19-16-20(24-13-23-19)26(14-25-16)21-18(28)17(27)15(33-21)12-32-34(29,30)31/h13-15,17-18,21,27-28H,2-12H2,1H3,(H,22,23,24)(H2,29,30,31)/t15-,17-,18-,21-/m1/s1 INCHIAUX=SGSUCBXYBNUDPQ-QTQZEZTPSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353140 SCANS=10113 58.246731 29320.699219 63.441151 2323.568115 65.512207 3113.894287 66.819763 2842.516602 68.945953 3465.530273 69.422836 2539.827148 75.230492 2767.9646 78.052544 4948.687988 82.034821 3055.161377 86.036911 2500.717529 92.54892 14526.699219 92.555267 6665.80127 97.02861 21437.900391 104.86351 3372.817383 119.010452 196552.046875 120.966217 260538.796875 120.974632 3731.687744 122.017151 3342.621094 134.032471 7358.333008 136.06134 5152.613281 138.976593 4926.230469 150.224106 3993.540527 152.05571 4079.185059 175.98407 10423.37793 209.783691 4342.785645 216.986771 11519.473633 234.997452 199636.109375 235.015274 4174.777832 253.00798 6168.658203 266.073425 14860.519531 267.076416 18589.767578 290.233368 317836.75 312.070404 5562.864746 312.1409 7113.822266 312.21521 1226647.875 353.24173 14097.916016 386.25351 7018.194824 392.179504 7065.453613 404.264984 374096.625 412.242249 3215.156738 422.274506 21657.851562 426.248291 9142.53125 444.254761 16351.004883 524.223755 535385.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353141 PEPMASS=504.288 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C27H41N3O4S/c1-4-5-6-7-8-9-10-11-15-18-28-20(19-16-13-12-14-17-19)23(31)29-21-24(32)30-22(26(33)34)27(2,3)35-25(21)30/h12-14,16-17,20-22,25,28H,4-11,15,18H2,1-3H3,(H,29,31)(H,33,34)/t20-,21-,22+,25-/m1/s1 INCHIAUX=IRLVFESITFNKTM-ILSIFQBBSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353141 SCANS=10114 56.031761 101977.28125 56.11153 4167.004395 57.07074 11592.973633 59.80859 4391.577637 65.057854 13017.760742 65.060944 5663.772461 70.065536 15195.790039 71.086021 14437.793945 79.05423 8455.584961 85.101257 18581.484375 87.761559 4718.584473 90.152962 5054.61084 91.054604 35120.566406 92.549873 19259.345703 106.065376 195502.5625 114.001007 95794.875 114.036972 23112.824219 118.059196 4791.867676 118.065292 60323.125 119.592941 5030.212402 120.080917 71600.710938 121.010338 16738.375 122.070534 6094.183594 128.052322 5811.338379 128.069656 5197.185059 137.070038 10014.095703 139.086243 6073.096191 146.059387 38459.972656 147.026245 15548.269531 160.042542 104275.304688 162.03685 10818.266602 164.052551 118596.265625 165.06543 40935.265625 166.589157 5017.007324 167.081726 5615.979492 170.189514 8625.663086 172.205673 590913.9375 172.217102 11134.572266 172.220932 14546.811523 174.039383 12389.550781 174.054733 319800.0 174.066864 4618.618164 187.05275 12068.943359 190.031296 8485.37793 192.04747 217659.796875 193.060287 24214.056641 198.14299 6308.166504 206.051453 7198.640625 211.071213 33572.746094 217.649429 4649.90625 218.026932 11958.863281 259.089355 18976.730469 260.13031 9251.84082 260.162842 14253.503906 260.179779 42541.042969 260.190918 33054.347656 260.236847 6324150.0 260.28244 39523.179688 260.294037 49948.34375 260.309998 15918.359375 260.326569 11005.700195 260.358063 8242.313477 288.232758 9540.938477 289.100616 8033.106445 305.095795 14291.016602 375.693207 5471.310059 383.1521 7999.501953 504.288177 1832458.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353142 PEPMASS=504.288 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Undecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C27H41N3O4S/c1-4-5-6-7-8-9-10-11-15-18-28-20(19-16-13-12-14-17-19)23(31)29-21-24(32)30-22(26(33)34)27(2,3)35-25(21)30/h12-14,16-17,20-22,25,28H,4-11,15,18H2,1-3H3,(H,29,31)(H,33,34)/t20-,21-,22+,25-/m1/s1 INCHIAUX=IRLVFESITFNKTM-ILSIFQBBSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353142 SCANS=10115 56.028851 41815.488281 56.031891 390098.875 57.06847 12473.712891 57.070709 74436.820312 57.47686 9396.766602 65.05777 53133.304688 70.065872 73058.296875 71.086166 54405.285156 74.006653 13886.216797 78.660423 12095.540039 79.054787 29702.019531 85.10173 62889.664062 86.00631 15193.638672 87.044434 18377.605469 89.06028 107818.335938 91.054733 147570.296875 92.550873 18806.099609 96.044563 24469.949219 99.044228 20721.619141 106.065392 842390.875 106.071442 13607.893555 110.060143 12740.345703 110.298012 11195.158203 113.992996 19722.736328 114.001022 418930.375 114.037354 76186.335938 114.055351 16784.097656 117.055634 14605.584961 118.065201 280096.78125 119.04911 24070.208984 120.080902 270402.84375 121.01088 57958.25 122.060059 32283.113281 123.026253 13454.228516 126.069832 13434.955078 128.052582 30440.234375 128.070908 13709.670898 130.064972 12401.293945 131.070679 17559.777344 132.08107 28949.373047 133.085709 130834.53125 134.059525 13670.376953 137.042282 18349.09375 137.070969 60643.242188 146.059906 151057.046875 147.026321 60369.054688 150.037216 16274.128906 160.042526 406030.1875 160.055893 20146.421875 162.036911 41009.03125 164.052597 448094.34375 164.066406 20306.300781 165.065613 208679.53125 167.080917 14741.101562 169.04306 17188.474609 170.18988 42733.105469 172.205688 2387508.0 174.054749 1351695.5 177.112 59507.003906 178.03157 18214.621094 183.077072 20226.029297 187.053604 24939.1875 190.032059 51436.609375 192.047516 941751.6875 193.059845 69210.945312 197.036499 12127.368164 200.106216 21631.599609 206.05101 24054.388672 211.071014 155885.265625 215.04747 21318.355469 218.02655 48154.15625 231.096619 15117.855469 236.038925 13686.977539 259.09021 68718.054688 260.147644 32311.195312 260.163116 68924.242188 260.180023 180917.75 260.19165 167222.609375 260.236877 24717080.0 260.283081 103495.03125 260.294495 167338.890625 260.310364 49509.96875 261.106415 19722.724609 261.240601 14466.383789 287.084717 35148.289062 288.22995 27997.650391 289.100159 24229.052734 305.095093 62384.070312 305.260529 31709.75 319.849396 15368.918945 333.091949 21748.917969 488.902985 13087.108398 504.13623 44969.316406 504.288208 7143123.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353143 PEPMASS=278.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-16-19-17-12-14-18(20-2)15-13-17/h12-15,19H,3-11,16H2,1-2H3 INCHIAUX=MDTKGZDCPAVYKE-UHFFFAOYSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353143 SCANS=10116 55.055119 10529.585938 56.48312 11230.638672 57.067982 10778.423828 57.070751 242912.8125 57.637291 15793.912109 57.639622 23807.001953 65.039398 23972.953125 68.726288 11237.71875 69.560509 117654.101562 74.868134 12512.895508 77.039688 13217.3125 78.774307 11051.041992 80.050079 16609.035156 82.065628 24501.855469 83.086143 17386.810547 85.1017 391036.125 85.105659 6483.100586 92.049957 108949.914062 92.55233 27475.910156 93.033829 30885.193359 94.06678 15353.228516 95.049553 54821.5 100.112587 105824.914062 106.06559 47218.324219 107.049232 116925.015625 107.085953 17043.601562 109.052299 158424.859375 110.044579 65279.042969 110.060257 10271431.0 110.072807 54234.511719 110.075981 86354.484375 110.085121 17205.378906 111.043877 71323.125 114.129112 19594.072266 120.080643 28017.605469 122.052971 83647.007812 122.060051 5741780.0 133.064835 35770.390625 136.075851 47798.777344 147.079514 22590.492188 166.15921 22473.90625 176.118759 73971.851562 176.143539 37113.921875 178.122864 19994.091797 190.159882 31326.640625 192.137939 643159.0625 192.850235 18983.136719 193.109741 44660.019531 193.118103 40344.070312 193.145935 7406009.0 193.182159 50472.390625 194.08493 24367.662109 194.116623 128830.320312 194.124893 137789.359375 194.153732 23501266.0 194.191254 158203.3125 207.160797 36967.929688 208.170776 24614.521484 276.011963 55726.910156 278.128998 72709.234375 278.165131 173785.609375 278.184174 429301.5 278.197388 417107.90625 278.247406 69820768.0 278.296478 289187.15625 278.311371 491216.34375 278.329102 164460.6875 278.347595 85376.914062 278.384094 49244.75 278.41864 21039.830078 280.509857 50948.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016353144 PEPMASS=398.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Undecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C20H35N3O5/c1-2-3-4-5-6-7-8-9-10-12-21-16-11-13-23(20(27)22-16)19-18(26)17(25)15(14-24)28-19/h11,13,15,17-19,24-26H,2-10,12,14H2,1H3,(H,21,22,27)/t15-,17-,18-,19-/m1/s1 INCHIAUX=ZGWIIIKVPXSUNN-NXWXRZEISA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353144 SCANS=10117 55.885391 2014.996582 61.646832 2600.218262 61.769489 2230.458008 64.729012 2047.735474 65.193863 2308.11792 66.554787 3240.786377 68.241493 2137.393066 72.996933 2401.018066 78.076447 2194.359375 81.630287 2392.295654 82.701187 2365.253906 92.54847 3126.88501 92.553574 3440.872559 93.594307 2410.601318 95.671783 2394.408447 103.679672 2564.196777 112.050743 40263.296875 266.163544 16444.101562 266.222198 2255220.5 266.268585 8181.412598 266.281586 16439.439453 266.315247 4047.616943 271.158905 5460.663086 272.161316 4828.774902 398.275482 20944.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016353145 PEPMASS=438.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C21H35N5O5/c1-2-3-4-5-6-7-8-9-10-11-22-21-24-18-15(19(30)25-21)23-13-26(18)20-17(29)16(28)14(12-27)31-20/h13-14,16-17,20,27-29H,2-12H2,1H3,(H2,22,24,25,30)/t14-,16-,17-,20-/m1/s1 INCHIAUX=BTJQAGPGXYKTIS-WVSUBDOOSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353145 SCANS=10118 53.767132 4318.42041 57.07069 12460.511719 71.086143 7326.719238 76.555328 29819.564453 79.03788 4757.046387 92.550201 8723.845703 97.673813 4755.736816 110.035477 8895.918945 113.082481 9519.162109 115.441566 5704.164551 116.10701 16660.583984 122.071442 38760.632812 124.086868 81201.429688 128.045181 12519.03418 129.102234 60898.195312 133.086182 10841.5 135.031326 27279.382812 137.045807 27492.892578 148.086639 12494.454102 150.102448 20114.462891 152.056458 696122.5625 153.04039 89320.15625 160.077911 6438.130859 160.755188 7379.179688 162.127991 8007.416992 181.111145 6907.35498 181.125519 8159.94873 194.099075 6439.817871 194.895905 5536.950195 239.148972 15793.504883 240.117737 6505.749023 269.14267 169826.578125 269.165039 4490.387207 270.142853 7425.382324 271.158081 40015.175781 272.16153 20607.464844 289.201874 42763.785156 295.156921 13043.388672 303.658173 7264.914062 306.093964 11954.929688 306.133698 29861.871094 306.155243 95465.203125 306.170074 84283.507812 306.22821 14448643.0 306.285065 76356.796875 306.301727 94898.703125 306.322845 38199.609375 306.384888 12614.463867 307.211548 83872.765625 438.198578 21287.679688 438.269379 15524.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016353146 PEPMASS=438.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Undecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C21H35N5O5/c1-2-3-4-5-6-7-8-9-10-11-22-21-24-18-15(19(30)25-21)23-13-26(18)20-17(29)16(28)14(12-27)31-20/h13-14,16-17,20,27-29H,2-12H2,1H3,(H2,22,24,25,30)/t14-,16-,17-,20-/m1/s1 INCHIAUX=BTJQAGPGXYKTIS-WVSUBDOOSA-N PUBMED=Undecanal_Amine_batch4_P4_A11.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353146 SCANS=10119 57.068359 2494.006836 57.07098 4195.958496 60.638302 2421.039307 60.879131 2560.253906 63.277519 2531.186768 63.895 2750.620605 71.086014 5142.340332 73.124092 2733.591309 76.555168 11759.676758 82.252197 2742.626465 89.060539 3841.236572 89.071404 7953.597168 90.092041 3804.695068 92.550407 5001.468262 95.527817 3333.412842 106.065102 9565.563477 110.035751 5409.425293 111.405678 2946.759521 112.113327 3325.403809 114.037369 5039.107422 122.071404 8860.040039 126.066643 14940.446289 128.045273 11180.667969 130.997284 3077.825195 133.086121 5769.53125 135.031418 10051.527344 137.045929 9288.875977 149.107498 3855.702148 150.102203 14409.388672 152.056488 269785.28125 152.069382 5171.275879 153.040527 37701.9375 160.042587 21332.929688 162.094528 3368.984131 174.058136 8388.810547 176.143265 6092.382812 185.157761 4195.075684 239.148834 10513.961914 271.157806 7630.67334 274.160248 5476.361328 282.188141 3436.33252 289.201752 14393.083008 295.157532 7716.066406 303.201141 4649.612793 304.212494 9732.310547 306.074615 4391.880859 306.134186 12608.363281 306.155182 37195.871094 306.170258 32800.382812 306.22821 5648795.5 306.284882 27123.833984 306.301819 38190.136719 306.322845 12758.844727 306.364136 6132.259277 307.210846 31438.882812 322.222687 9467.666992 330.209778 6200.30957 379.319855 3618.023438 420.139313 4214.743652 438.207184 4113.181152 438.265076 7174.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016353147 PEPMASS=170.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C8H11NO3/c1-6(8(10)11)9-5-7-3-2-4-12-7/h2-4,6,9H,5H2,1H3,(H,10,11) INCHIAUX=VUBJFICSUDBNJD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353147 SCANS=10120 53.039421 20282.935547 53.364311 1696.915527 56.058632 1384.373169 70.343643 1600.478271 81.015358 3214.095947 81.024017 14696.348633 81.034126 2067820.625 81.041946 12068.314453 81.043983 12258.640625 83.049896 4153.393066 88.022087 1805.012085 88.578232 1731.834839 92.553368 7152.069824 96.04483 30594.664062 124.075752 6633.654297 125.108009 2098.492432 131.154526 5077.819824 143.746262 1873.257812 153.119492 3167.327881 170.082275 9240.387695 170.117554 3991.139648 170.129486 3847.845703 170.153076 2126.806885 170.165955 2282.09082 170.19014 13122.212891 179.415024 1974.072998 180.409958 2167.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016353148 PEPMASS=170.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C8H11NO3/c1-6(8(10)11)9-5-7-3-2-4-12-7/h2-4,6,9H,5H2,1H3,(H,10,11) INCHIAUX=VUBJFICSUDBNJD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1175 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353148 SCANS=10121 53.039452 336603.75 81.021408 95712.0 81.024117 215078.859375 81.026398 156829.890625 81.034126 35161172.0 81.044113 226701.78125 81.049583 62058.980469 92.548531 54005.136719 92.553368 93877.960938 96.469643 41466.472656 97.052711 93515.976562 124.075768 116290.085938 129.553268 40305.515625 170.081299 147706.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016353149 PEPMASS=192.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C8H11NO3/c1-6(8(10)11)9-5-7-3-2-4-12-7/h2-4,6,9H,5H2,1H3,(H,10,11) INCHIAUX=VUBJFICSUDBNJD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353149 SCANS=10122 50.070091 1238.636353 63.396679 1468.91687 73.076073 1970.641602 74.683403 1656.465332 81.034142 75399.03125 83.073639 2450.768066 83.078194 36861.199219 90.622627 1711.956543 92.549202 3774.424316 92.554199 2332.398193 95.060867 40420.609375 98.060417 4776.994141 105.059723 38280.25 110.071518 3938.790771 112.08709 2877.289795 120.830612 1858.116089 122.070892 2418.827637 124.036469 3007.309082 124.086998 5428.336914 151.064545 3026.863281 164.118347 2921.933105 174.102188 16229.59668 175.086548 3243.488525 192.063156 43044.902344 192.113007 97796.953125 192.175079 2336.690918 194.660858 1669.227173 END IONS BEGIN IONS TITLE=CCMSLIB00016353150 PEPMASS=255.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H18N4O3/c12-11(13)14-5-1-4-9(10(16)17)15-7-8-3-2-6-18-8/h2-3,6,9,15H,1,4-5,7H2,(H,16,17)(H4,12,13,14) INCHIAUX=NKVOOYAGEQKWMT-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353150 SCANS=10123 53.039532 1226378.75 58.367989 463079.4375 60.053421 1040240.3125 60.056499 21801638.0 60.128899 465320.125 63.785591 552549.3125 70.062042 1142150.0 70.065903 22611392.0 72.081543 3666473.5 72.664719 557441.0 77.268829 478075.59375 81.024406 750500.0625 81.034126 161766800.0 81.04393 831066.5 84.081047 795099.375 84.232048 402122.0 86.698723 566343.375 87.079689 5401602.5 92.548576 939266.3125 92.554718 1100079.125 97.076401 2386840.75 98.060547 3957674.25 110.060318 638491.8125 112.087219 17148746.0 114.055168 5074342.5 114.102837 17930630.0 115.086617 2045425.5 116.070847 15689811.0 128.070969 1044383.6875 130.097519 30481722.0 130.682053 571655.1875 133.097122 1450701.375 140.081787 10464689.0 152.106888 14624617.0 156.07695 515390.6875 158.092331 29140276.0 158.105835 879671.9375 174.110992 31333180.0 177.102356 769799.8125 192.112793 804796.875 194.128876 2445888.5 196.096741 45118164.0 196.11528 965142.375 208.313919 541534.1875 209.139526 3069860.25 210.123566 7002397.0 211.154877 1647031.75 219.125168 973117.125 237.134247 11965898.0 237.156128 930858.9375 238.118271 17913688.0 255.144836 283667680.0 255.187485 1138954.125 255.200394 2083550.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353151 PEPMASS=277.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H18N4O3/c12-11(13)14-5-1-4-9(10(16)17)15-7-8-3-2-6-18-8/h2-3,6,9,15H,1,4-5,7H2,(H,16,17)(H4,12,13,14) INCHIAUX=NKVOOYAGEQKWMT-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353151 SCANS=10124 66.138077 58142.667969 67.109543 59379.179688 68.439507 59835.449219 74.313927 56184.828125 81.034119 365222.0 82.037903 87545.054688 82.201241 54821.566406 92.047432 236507.84375 92.553497 225448.515625 106.448257 61631.035156 108.053574 133110.421875 122.058197 64974.125 134.068832 106892.757812 136.036774 851031.5625 137.068375 326592.96875 138.05246 712072.0625 150.05246 780631.875 150.090927 61396.660156 152.079025 249156.890625 152.103806 65879.867188 162.063629 8199091.0 162.078018 84048.421875 163.047653 130916.890625 172.073013 219639.234375 174.089432 62290.296875 178.05809 159376.015625 178.082458 1372507.625 179.089874 581684.0 180.057983 154523.359375 180.074142 4664016.0 180.097565 100404.351562 190.083511 446019.96875 191.115204 87771.085938 195.084686 74159.335938 196.092804 290456.90625 197.099884 78040.53125 199.084412 190607.078125 200.068222 257312.125 211.701324 69278.304688 215.126282 262925.71875 216.111542 169348.765625 217.05101 188658.40625 217.094543 24950064.0 218.078537 14845327.0 233.136932 1026527.4375 235.105484 297615.90625 243.074631 70757.421875 259.116272 23801858.0 260.100098 1446956.25 277.12677 16619167.0 292.674469 69155.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016353152 PEPMASS=255.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccco1 INCHI=InChI=1S/C11H18N4O3/c12-9(10(16)17)4-1-5-14-11(13)15-7-8-3-2-6-18-8/h2-3,6,9H,1,4-5,7,12H2,(H,16,17)(H3,13,14,15) INCHIAUX=BZZZSZNAZMMROY-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353152 SCANS=10125 53.039532 1226378.75 58.367989 463079.4375 60.053421 1040240.3125 60.056499 21801638.0 60.128899 465320.125 63.785591 552549.3125 70.062042 1142150.0 70.065903 22611392.0 72.081543 3666473.5 72.664719 557441.0 77.268829 478075.59375 81.024406 750500.0625 81.034126 161766800.0 81.04393 831066.5 84.081047 795099.375 84.232048 402122.0 86.698723 566343.375 87.079689 5401602.5 92.548576 939266.3125 92.554718 1100079.125 97.076401 2386840.75 98.060547 3957674.25 110.060318 638491.8125 112.087219 17148746.0 114.055168 5074342.5 114.102837 17930630.0 115.086617 2045425.5 116.070847 15689811.0 128.070969 1044383.6875 130.097519 30481722.0 130.682053 571655.1875 133.097122 1450701.375 140.081787 10464689.0 152.106888 14624617.0 156.07695 515390.6875 158.092331 29140276.0 158.105835 879671.9375 174.110992 31333180.0 177.102356 769799.8125 192.112793 804796.875 194.128876 2445888.5 196.096741 45118164.0 196.11528 965142.375 208.313919 541534.1875 209.139526 3069860.25 210.123566 7002397.0 211.154877 1647031.75 219.125168 973117.125 237.134247 11965898.0 237.156128 930858.9375 238.118271 17913688.0 255.144836 283667680.0 255.187485 1138954.125 255.200394 2083550.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353153 PEPMASS=277.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCc1ccco1 INCHI=InChI=1S/C11H18N4O3/c12-9(10(16)17)4-1-5-14-11(13)15-7-8-3-2-6-18-8/h2-3,6,9H,1,4-5,7,12H2,(H,16,17)(H3,13,14,15) INCHIAUX=BZZZSZNAZMMROY-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353153 SCANS=10126 66.138077 58142.667969 67.109543 59379.179688 68.439507 59835.449219 74.313927 56184.828125 81.034119 365222.0 82.037903 87545.054688 82.201241 54821.566406 92.047432 236507.84375 92.553497 225448.515625 106.448257 61631.035156 108.053574 133110.421875 122.058197 64974.125 134.068832 106892.757812 136.036774 851031.5625 137.068375 326592.96875 138.05246 712072.0625 150.05246 780631.875 150.090927 61396.660156 152.079025 249156.890625 152.103806 65879.867188 162.063629 8199091.0 162.078018 84048.421875 163.047653 130916.890625 172.073013 219639.234375 174.089432 62290.296875 178.05809 159376.015625 178.082458 1372507.625 179.089874 581684.0 180.057983 154523.359375 180.074142 4664016.0 180.097565 100404.351562 190.083511 446019.96875 191.115204 87771.085938 195.084686 74159.335938 196.092804 290456.90625 197.099884 78040.53125 199.084412 190607.078125 200.068222 257312.125 211.701324 69278.304688 215.126282 262925.71875 216.111542 169348.765625 217.05101 188658.40625 217.094543 24950064.0 218.078537 14845327.0 233.136932 1026527.4375 235.105484 297615.90625 243.074631 70757.421875 259.116272 23801858.0 260.100098 1446956.25 277.12677 16619167.0 292.674469 69155.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016353154 PEPMASS=213.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H12N2O4/c10-8(12)4-7(9(13)14)11-5-6-2-1-3-15-6/h1-3,7,11H,4-5H2,(H2,10,12)(H,13,14) INCHIAUX=YWOZYLLMPYIJGR-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353154 SCANS=10127 52.031551 144118.78125 52.865021 91046.320312 53.039509 838188.1875 60.952641 83807.898438 67.20694 101121.8125 81.024162 582510.9375 81.034172 95837816.0 81.044273 581921.375 81.046677 191780.65625 81.052979 169245.453125 87.055862 1338323.0 92.549156 231610.375 92.554291 175953.09375 96.044777 178547.921875 97.05265 1176153.125 98.060272 207404.078125 99.044472 326191.625 106.533257 116899.679688 108.044533 263298.15625 110.060341 236848.953125 122.059769 239205.484375 124.075958 515968.3125 126.911179 117576.265625 133.060867 869120.5 136.039078 189018.234375 145.061005 979826.0625 150.055038 1046894.6875 152.070709 124012.90625 154.049622 1339438.75 167.08136 1187641.5 168.06546 598730.0 177.066467 191213.84375 178.049911 278057.9375 195.078064 230882.25 196.060287 3395247.0 213.086868 5721210.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353155 PEPMASS=235.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H12N2O4/c10-8(12)4-7(9(13)14)11-5-6-2-1-3-15-6/h1-3,7,11H,4-5H2,(H2,10,12)(H,13,14) INCHIAUX=YWOZYLLMPYIJGR-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353155 SCANS=10128 50.590351 92800.46875 58.766689 93822.820312 67.003143 129829.640625 72.087509 87347.8125 74.652847 89243.03125 81.034126 1947874.125 83.361229 90093.664062 92.550552 216002.921875 109.037582 715101.625 110.021477 550376.5 110.045357 1147572.75 110.768303 109397.148438 120.042053 213814.921875 120.989799 683591.375 123.052902 281339.1875 132.04213 1492466.5 135.716995 106737.507812 138.016129 8718965.0 138.024612 103042.585938 146.057602 5440499.5 146.069489 179070.734375 148.073227 1320664.125 150.052658 575034.3125 167.043106 497843.09375 173.067764 141556.6875 176.031693 17571720.0 190.047409 1313313.25 191.078949 5418936.0 196.293869 105940.765625 200.03064 126725.484375 217.057373 143718.03125 218.042267 516932.15625 235.02034 248567.015625 235.068726 46546824.0 235.118622 370535.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353156 PEPMASS=214.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H11NO5/c11-8(12)4-7(9(13)14)10-5-6-2-1-3-15-6/h1-3,7,10H,4-5H2,(H,11,12)(H,13,14) INCHIAUX=DXCUKUMAKOBQCT-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353156 SCANS=10129 50.016109 2417.030029 51.023819 3988.195801 52.03149 5389.499512 53.037102 3817.262207 53.039471 52818.058594 55.075809 1873.185669 58.727871 2298.766113 59.55489 2322.663818 66.406563 2902.135254 68.469543 2567.978516 80.681602 4056.056152 80.937561 3391.61377 81.013672 7978.284668 81.024017 35712.699219 81.034149 6324852.5 81.041946 33156.199219 81.044121 42694.148438 81.04705 13323.568359 81.057098 3749.106689 81.389053 4039.237549 82.037407 8889.488281 88.039597 4923.592773 90.977493 4738.365234 92.549423 3541.820312 97.052856 15849.382812 104.99295 13521.069336 108.045067 2803.496338 122.060387 3325.677734 126.091949 4019.349365 134.045029 5959.714355 150.055298 4268.73877 154.049606 5961.695801 154.12262 4456.588379 168.065689 6867.993164 168.175095 5877.602051 172.981155 2364.294434 196.06131 3174.493408 214.045837 32915.804688 214.07135 45036.570312 214.095245 37058.867188 214.179626 5268.293457 214.198685 3814.720703 214.217117 5676.951172 214.252731 46151.542969 214.271881 4167.837402 215.82811 2560.131592 END IONS BEGIN IONS TITLE=CCMSLIB00016353157 PEPMASS=236.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H11NO5/c11-8(12)4-7(9(13)14)10-5-6-2-1-3-15-6/h1-3,7,10H,4-5H2,(H,11,12)(H,13,14) INCHIAUX=DXCUKUMAKOBQCT-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353157 SCANS=10130 53.039398 45529.425781 56.155861 7548.330078 73.259621 8131.683594 73.284798 9884.506836 80.050217 19101.384766 81.034119 5170261.5 81.044182 145170.203125 83.049713 40438.359375 83.060806 47013.234375 84.216103 8331.665039 88.039787 16394.310547 92.548866 11994.275391 92.553528 14801.305664 94.065727 15782.749023 95.060829 784369.875 98.060471 158451.640625 104.993027 11537.462891 106.06559 11115.010742 107.060379 52333.121094 107.773911 9223.490234 110.059937 23469.603516 110.071564 781010.4375 110.76313 9213.426758 112.087097 9550.974609 122.071388 60622.382812 124.087158 117128.21875 133.075928 28399.488281 139.000244 33473.75 146.057999 12660.813477 147.091599 53501.523438 148.075119 25401.962891 148.086624 144014.21875 149.726578 8922.18457 156.076859 65590.0625 157.075623 33145.078125 159.079514 13078.694336 161.058838 11959.74707 161.071426 10285.170898 162.102585 16777.271484 164.118378 63167.957031 168.07605 40851.117188 172.086853 19210.769531 174.102478 1274741.75 175.086456 137145.078125 190.079712 12567.189453 190.097351 691514.875 190.114746 22768.726562 191.080734 16880.871094 192.112976 1884072.375 208.107269 63910.003906 218.091995 20768.763672 236.052841 342948.0 236.102692 1229255.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353158 PEPMASS=228.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15) INCHIAUX=MHDOZIRRVSFXSE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353158 SCANS=10131 51.023739 5279.999512 52.684792 3985.816895 52.91993 4262.65332 53.039459 34870.90625 53.452271 4385.630859 64.666939 3592.410156 79.71933 4722.23291 81.012741 4908.935547 81.034157 3835269.75 81.044121 24512.416016 81.052948 5930.997559 82.037453 769586.0625 84.044701 11226.520508 85.048233 6019.786133 90.977173 116718.1875 91.980553 51930.992188 92.549294 18135.146484 92.555542 10978.563477 95.049477 8988.417969 98.060966 5365.687012 99.063812 5281.310547 101.071327 6677.441406 111.044533 6559.993652 120.04248 17833.634766 130.049881 46245.5625 131.053558 41673.332031 136.075897 5166.467773 137.07933 16853.943359 142.050095 17395.582031 143.053406 24940.09375 145.987732 5677.844238 147.076431 6263.714355 148.079956 6783.522949 158.964203 6638.15332 159.96759 16805.416016 164.07045 10230.779297 165.074097 36862.257812 182.082367 8683.263672 182.100739 17919.267578 182.191803 5164.856445 183.085205 12620.774414 205.175751 4888.774414 206.278702 5060.811523 210.075729 11264.574219 211.079391 210259.109375 211.100052 4794.650391 228.029907 112141.335938 228.086334 100288.101562 228.106506 223402.515625 228.195679 14954.792969 228.268753 22509.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353159 PEPMASS=250.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15) INCHIAUX=MHDOZIRRVSFXSE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353159 SCANS=10132 57.23082 2792.231445 58.01403 3151.769287 59.594372 2756.874023 60.20306 3163.588867 71.630852 4407.566895 81.034149 288790.3125 81.038261 3682.982178 81.044563 3535.954102 82.037407 4666.529785 82.627853 4509.732422 91.628113 3263.436035 92.547836 5487.000977 92.554077 14965.978516 93.519867 3485.560303 95.049667 136237.671875 95.060379 10455.578125 102.055367 33673.800781 110.021339 4720.068359 110.071564 32585.861328 119.234756 3982.623291 124.037361 5975.781738 124.075638 7219.073242 124.087013 20494.501953 124.452057 3151.252686 138.052383 5917.262207 152.031799 6933.80957 153.016693 3847.778564 153.035507 3116.470215 156.026672 19765.175781 156.06395 8042.806152 156.076675 106402.851562 161.059418 31976.984375 164.018112 6643.900391 164.031769 102543.015625 168.047684 14137.858398 168.064453 19498.777344 169.034653 23355.810547 182.04245 29904.261719 188.068451 6004.662109 188.117722 11829.725586 204.062653 10203.748047 204.112823 14019.487305 204.17511 8436.865234 206.078644 24062.449219 206.098465 10032.296875 206.128708 40027.636719 232.057739 1383388.75 232.077194 105226.625 232.148529 4080.851318 233.061234 44788.910156 248.180542 3425.252441 250.067581 721872.875 250.119263 34028.410156 250.179459 27534.570312 273.08548 10422.147461 END IONS BEGIN IONS TITLE=CCMSLIB00016353160 PEPMASS=227.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H14N2O4/c11-9(13)4-3-8(10(14)15)12-6-7-2-1-5-16-7/h1-2,5,8,12H,3-4,6H2,(H2,11,13)(H,14,15) INCHIAUX=FVODDJPBMWYKRG-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353160 SCANS=10133 51.578449 1425.967407 55.354321 1640.875366 55.6376 1508.302979 57.6917 1531.58374 57.990002 1511.439941 59.054501 1596.03772 60.752781 1983.188477 70.065987 3972.727295 81.034126 393516.40625 82.037247 2191.466553 91.127037 1749.917847 92.553268 7839.555176 92.748077 2006.639282 97.053101 2278.209961 102.055473 3510.635254 114.055397 3695.736572 122.060272 2597.027344 124.039833 1709.367065 128.070984 6167.995605 130.078094 1755.886353 130.086227 9026.447266 131.081253 1793.698853 147.076721 5971.747559 150.055054 6722.622559 159.07692 4969.819824 167.081879 8479.748047 168.065689 14095.695312 177.102829 2603.162598 182.081238 20008.341797 199.076385 2779.349854 209.128204 2069.941162 210.076385 12857.638672 210.112289 16354.461914 225.525879 2554.74707 227.069534 7059.746582 227.102524 48272.449219 227.139648 5265.868652 234.583206 1866.274902 END IONS BEGIN IONS TITLE=CCMSLIB00016353161 PEPMASS=227.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H14N2O4/c11-9(13)4-3-8(10(14)15)12-6-7-2-1-5-16-7/h1-2,5,8,12H,3-4,6H2,(H2,11,13)(H,14,15) INCHIAUX=FVODDJPBMWYKRG-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353161 SCANS=10134 50.338581 1568.993408 53.039471 3553.483643 58.826221 1586.108154 65.013763 2114.525879 67.675507 1811.994263 70.065697 2298.763184 70.636177 1537.968384 81.034119 548408.875 81.043953 3365.190186 82.037308 9590.670898 83.939041 1828.379883 84.044823 4582.808594 86.097023 2024.878418 92.491333 1878.38147 92.552673 7017.856934 95.043617 2739.993896 95.04966 58296.207031 95.586128 1673.067505 96.052963 53274.34375 98.060211 3977.165527 101.071259 2309.399902 106.073486 2707.169434 110.03273 1985.026367 114.055313 2899.977295 128.070755 5852.559082 130.049973 30506.019531 130.086609 8941.962891 132.101639 2334.372559 133.105453 2176.584961 136.075287 5914.078613 142.049774 21676.322266 146.115967 3550.137939 147.076096 4086.985596 159.076401 2860.380371 164.070358 14183.095703 177.102036 2247.180176 181.096832 8379.974609 182.081436 6047.280762 186.221344 3133.149414 189.948486 1937.074829 209.128159 3219.947021 210.075974 80726.960938 210.109238 10444.108398 227.055634 2624.5 227.102325 64035.429688 227.137177 3879.835693 227.161392 2538.03833 227.255356 4145.595215 END IONS BEGIN IONS TITLE=CCMSLIB00016353162 PEPMASS=227.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Furfural (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H14N2O4/c11-9(13)4-3-8(10(14)15)12-6-7-2-1-5-16-7/h1-2,5,8,12H,3-4,6H2,(H2,11,13)(H,14,15) INCHIAUX=FVODDJPBMWYKRG-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353162 SCANS=10135 53.039459 149913.21875 53.234741 22179.246094 65.082764 22944.748047 78.647568 23080.212891 81.024208 98204.945312 81.026367 99743.289062 81.034126 20006050.0 81.044144 148144.34375 84.045067 190465.453125 85.740356 22793.128906 90.977158 4928931.5 92.551353 92447.328125 97.052681 56536.921875 98.060379 150819.046875 98.099564 27303.601562 99.044502 75511.132812 101.071457 104532.046875 114.055168 123180.75 116.070763 29376.433594 122.060837 31477.236328 123.646042 26260.445312 128.03418 77480.023438 130.049911 1408687.5 136.075287 195758.90625 142.038834 41427.210938 142.049805 665888.25 147.076263 182190.984375 158.963928 796694.9375 159.076477 89797.328125 164.070221 541982.875 181.096741 305876.21875 182.080872 203204.796875 192.065689 74010.164062 209.092148 67031.9375 210.075806 3125561.5 227.079163 64614.820312 227.102325 2833502.25 244.024872 26638.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016353163 PEPMASS=249.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H14N2O4/c11-9(13)4-3-8(10(14)15)12-6-7-2-1-5-16-7/h1-2,5,8,12H,3-4,6H2,(H2,11,13)(H,14,15) INCHIAUX=FVODDJPBMWYKRG-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353163 SCANS=10136 50.689999 10863.046875 57.767601 22101.421875 71.982887 24610.865234 81.019073 81181.476562 81.034126 294982.1875 87.671097 12752.754883 92.549782 19133.923828 99.800842 13717.571289 106.026688 42964.761719 123.053078 49105.304688 124.037064 403108.9375 124.06057 25849.792969 137.068237 72341.679688 151.047668 189688.75 152.03183 266979.1875 152.106995 41409.121094 163.047836 48706.339844 164.031738 283439.375 165.151459 13341.822266 177.80455 14371.563477 181.058197 62547.441406 182.042404 24845.740234 187.083954 312344.40625 204.062759 34675.695312 205.094635 697192.9375 231.02652 72011.148438 231.073853 9707635.0 231.111542 44251.636719 231.121567 60541.992188 232.057785 3609473.0 234.41658 15341.063477 249.08429 4557100.0 250.068359 18549.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016353164 PEPMASS=156.065 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCc1ccco1 INCHI=InChI=1S/C7H9NO3/c9-7(10)5-8-4-6-2-1-3-11-6/h1-3,8H,4-5H2,(H,9,10) INCHIAUX=NDTZKVFBYRLVQG-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353164 SCANS=10137 53.039379 5410.799805 57.60733 1412.643677 59.420712 1298.466309 69.070534 1628.012817 74.014687 1509.871094 81.024338 2983.181885 81.034119 516766.59375 86.097321 1806.542969 92.551804 2327.297119 107.215637 1521.426758 110.060043 2752.376709 110.071617 11838.912109 111.044868 1999.896851 115.890503 1763.139893 139.10376 6472.815918 156.076981 3719.742188 156.159592 1841.343628 156.174149 11467.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016353165 PEPMASS=255.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccco1)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-8(2)11(12(16)17)14-10(15)7-13-6-9-4-3-5-18-9/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=MAQGHFANVPZXAY-NSHDSACASA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353165 SCANS=10138 53.039391 340199.53125 57.068909 38641.046875 64.927544 33812.832031 70.422546 31381.527344 72.081528 391607.28125 81.034142 37169904.0 81.044182 249507.6875 81.049683 69286.125 81.054733 58975.027344 84.081429 149811.6875 92.549347 83214.835938 92.555222 80337.164062 94.06559 65310.398438 110.060333 1346689.75 110.067627 85958.210938 113.107231 138543.1875 118.086594 892454.75 127.086578 70891.867188 129.10231 960805.4375 130.086258 488784.375 138.05484 371116.8125 141.102097 1199746.125 157.097076 197354.421875 169.096939 158859.34375 175.092087 51711.976562 175.107559 1510034.875 180.107559 40472.484375 187.09021 70598.234375 187.107574 1962044.0 191.117584 80281.070312 209.128479 810278.3125 237.12265 281516.3125 244.003662 40029.910156 255.13356 4200149.5 255.162064 87444.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016353166 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccco1)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-8(2)11(12(16)17)14-10(15)7-13-6-9-4-3-5-18-9/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=MAQGHFANVPZXAY-NSHDSACASA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353166 SCANS=10139 53.03936 303152.84375 60.025021 40877.039062 60.056492 53687.722656 72.081612 308330.09375 74.130943 46137.3125 81.021378 88088.359375 81.034126 31353082.0 81.044113 209508.671875 84.081299 112229.539062 92.552223 111225.429688 101.077499 55519.605469 110.060387 1043669.75 113.107887 74267.304688 118.086388 568325.375 121.972122 53209.222656 127.086052 65406.664062 129.102203 744692.5625 130.087021 277522.0 130.095566 108601.59375 138.054733 258740.046875 141.09169 54004.839844 141.102127 890760.3125 155.258484 71146.796875 157.096741 121074.984375 158.092865 65085.417969 169.096481 95741.75 175.107513 945077.8125 187.107529 1470194.625 209.128525 578294.0625 237.121902 119188.15625 255.132645 2700449.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353167 PEPMASS=277.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCc1ccco1)C(=O)O INCHI=InChI=1S/C12H18N2O4/c1-8(2)11(12(16)17)14-10(15)7-13-6-9-4-3-5-18-9/h3-5,8,11,13H,6-7H2,1-2H3,(H,14,15)(H,16,17)/t11-/m0/s1 INCHIAUX=MAQGHFANVPZXAY-NSHDSACASA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353167 SCANS=10140 53.080299 1812.760864 63.371429 1818.456299 69.278214 2573.707031 69.292343 2541.996338 76.152451 1979.358032 81.034157 33553.605469 82.037033 2328.350342 84.081421 2525.100098 84.69072 2298.862549 90.786743 2140.315918 92.551857 5345.086914 95.049553 5410.806641 103.740997 2333.938721 110.021477 6523.182129 118.068413 4928.017578 119.928207 2299.579346 127.907967 2139.580322 132.041824 6797.868164 132.082977 3129.950928 134.057953 4190.405273 140.068069 25082.951172 146.096405 8252.058594 150.091263 3012.141357 174.090378 6083.836914 178.015976 3621.601074 178.047318 703805.125 196.063187 2782.597412 196.081741 9795.517578 209.089005 2851.370117 216.101929 7397.929688 236.407303 2184.790771 277.115631 1191628.625 277.176819 4562.94043 END IONS BEGIN IONS TITLE=CCMSLIB00016353168 PEPMASS=236.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccco1 INCHI=InChI=1S/C11H13N3O3/c15-11(16)10(4-8-5-12-7-14-8)13-6-9-2-1-3-17-9/h1-3,5,7,10,13H,4,6H2,(H,12,14)(H,15,16) INCHIAUX=VRZAAXOSKSFZKA-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353168 SCANS=10141 51.023869 55554.9375 52.03167 41584.0625 53.03944 532329.6875 68.050232 118652.953125 72.105087 38808.15625 74.845787 45676.578125 80.050049 177022.734375 81.012894 61723.308594 81.024117 315729.96875 81.034126 60391276.0 81.044197 1886495.125 81.04966 61737.300781 82.053146 71239.039062 82.065529 66660.476562 83.049797 424593.21875 83.060944 728539.3125 88.039726 180970.109375 92.552673 126423.125 93.045197 158624.53125 94.065628 218735.09375 95.060837 9674197.0 98.055489 36700.027344 98.060448 1971397.125 99.05584 85950.210938 105.069878 40078.457031 106.065681 127512.851562 107.060707 509615.6875 109.063927 174222.125 110.060898 271350.65625 110.071564 7673212.5 112.08725 140590.0 115.48291 46646.335938 119.060158 48857.964844 120.081009 47681.910156 121.07618 48859.042969 122.071358 694208.4375 124.077301 37735.40625 124.087013 1308529.625 126.091759 41308.34375 129.358948 40225.863281 130.065186 89925.273438 132.068375 72764.234375 133.075836 203167.140625 134.07135 63078.640625 138.055405 62200.566406 138.065475 50323.792969 145.075943 125864.796875 146.083557 46466.109375 147.055466 49392.992188 147.091705 766234.9375 148.075562 256795.40625 148.086853 1189605.375 149.071121 50981.28125 154.049805 85424.273438 155.068756 176193.8125 156.076752 607615.125 157.075684 403736.65625 159.079269 126068.6875 161.059219 130114.703125 161.071182 129350.539062 162.102844 233881.921875 163.086121 159270.53125 164.118042 661975.625 168.076767 352529.5625 172.086868 183854.03125 173.071106 118614.601562 174.102463 11425999.0 175.086441 1555345.625 175.101761 90972.835938 177.034958 172087.15625 177.876862 44935.449219 190.09729 6874603.5 190.158478 64154.148438 191.081238 186360.484375 192.112946 15782551.0 208.107834 703996.0 213.686798 44425.902344 218.093079 281755.59375 236.074326 352008.71875 236.102661 9563609.0 236.164917 105254.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016353169 PEPMASS=258.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCc1ccco1 INCHI=InChI=1S/C11H13N3O3/c15-11(16)10(4-8-5-12-7-14-8)13-6-9-2-1-3-17-9/h1-3,5,7,10,13H,4,6H2,(H,12,14)(H,15,16) INCHIAUX=VRZAAXOSKSFZKA-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353169 SCANS=10142 56.707932 17656.851562 64.519814 51332.804688 64.523087 16553.019531 67.307243 19114.179688 71.982773 30063.273438 81.034119 236596.921875 86.015152 82592.320312 92.550011 37515.558594 105.042397 37021.765625 117.03418 50926.300781 117.042503 975868.375 131.045303 45160.171875 132.042236 73488.257812 132.053131 1212339.25 132.06105 15760.389648 133.037277 1314251.5 133.060913 1110541.375 133.068573 14856.742188 146.068878 335070.75 159.997604 73461.726562 161.001129 45081.335938 161.031387 63512.15625 172.35759 22199.189453 176.03154 534957.0625 176.046021 33028.6875 177.035248 21910.792969 177.050674 589932.9375 177.065247 43014.003906 178.058716 192511.609375 178.525238 23012.960938 190.058487 215527.359375 195.026047 30595.730469 196.084641 346705.0 198.013657 75580.226562 199.016998 205908.09375 212.079468 90176.734375 214.094818 2552292.75 230.089645 32434.386719 240.073914 465600.78125 258.027466 143398.390625 258.038483 64206.988281 258.084595 23545702.0 258.129517 146914.578125 258.141083 171096.953125 265.395416 21396.650391 END IONS BEGIN IONS TITLE=CCMSLIB00016353170 PEPMASS=198.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NCc1ccco1 INCHI=InChI=1S/C9H11NO2S/c11-9-8(3-5-13-9)10-6-7-2-1-4-12-7/h1-2,4,8,10H,3,5-6H2/t8-/m0/s1 INCHIAUX=VVUCUSAOZOVRQY-QMMMGPOBSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353170 SCANS=10143 50.015881 59764.042969 50.999039 44433.496094 52.031582 49697.621094 53.039429 650491.5 54.101601 55663.703125 56.611889 69886.9375 59.841942 54029.390625 61.287621 43148.394531 76.934311 50687.644531 81.015892 88468.195312 81.018478 110669.28125 81.024139 561127.0625 81.026367 388862.0 81.034126 87648424.0 81.044212 537400.375 81.049507 97027.960938 81.053017 90130.367188 92.553307 252006.515625 97.052963 129513.3125 144.617828 56013.175781 152.106903 527220.4375 156.555099 62760.113281 198.112366 1180202.625 203.098679 57545.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016353171 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H17NO3/c1-3-8(2)10(11(13)14)12-7-9-5-4-6-15-9/h4-6,8,10,12H,3,7H2,1-2H3,(H,13,14)/t8-,10-/m0/s1 INCHIAUX=SCSLLONQAZWECE-WPRPVWTQSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353171 SCANS=10144 53.039452 1455463.0 66.350723 196865.09375 74.125717 248937.40625 81.012932 266768.90625 81.021133 445806.875 81.024246 1007196.0 81.026413 1029510.0625 81.034119 205775904.0 81.044167 1469554.125 81.046738 400270.96875 81.388107 209336.46875 92.552834 425015.65625 93.013733 235146.046875 95.049629 1095392.875 97.052521 358219.25 113.937866 211056.5 130.218689 210047.046875 142.128342 196965.390625 150.480225 221540.796875 166.122574 1210616.125 167.795227 209523.578125 212.127914 3616603.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353172 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C11H17NO3/c1-3-8(2)10(11(13)14)12-7-9-5-4-6-15-9/h4-6,8,10,12H,3,7H2,1-2H3,(H,13,14)/t8-,10-/m0/s1 INCHIAUX=SCSLLONQAZWECE-WPRPVWTQSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353172 SCANS=10145 53.039391 2052286.25 57.423851 168336.34375 68.434013 172111.921875 81.015358 230071.03125 81.034142 219917088.0 81.041977 1075746.625 81.044052 1463286.875 92.551987 365112.25 95.049767 659350.5 97.052887 353950.0 98.060097 228609.890625 104.53553 182410.84375 120.077164 183276.640625 122.351562 203007.65625 130.086472 252997.328125 164.879974 177322.96875 166.12262 1116614.75 168.67189 256528.625 212.127701 3166380.0 212.145889 289585.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016353173 PEPMASS=230.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H15NO3S/c1-15-6-4-9(10(12)13)11-7-8-3-2-5-14-8/h2-3,5,9,11H,4,6-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=JDMJAUOWJVVLDO-VIFPVBQESA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353173 SCANS=10146 53.03944 901109.5625 53.846321 113406.914062 54.632011 111344.453125 55.779171 115277.851562 61.011799 107673.351562 81.013 186488.609375 81.024094 783627.125 81.034157 124221968.0 81.044052 768895.5 81.052727 233028.875 92.552757 410945.25 97.052727 427521.4375 102.055313 441315.625 104.05323 366432.625 111.494041 119648.09375 133.031799 1034521.75 136.075256 654873.125 150.058426 312330.5625 179.373871 114305.976562 182.081909 223061.21875 184.07901 697549.6875 198.84581 125660.21875 212.836426 137601.203125 229.915497 137047.984375 230.084396 5193307.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353174 PEPMASS=230.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H15NO3S/c1-15-6-4-9(10(12)13)11-7-8-3-2-5-14-8/h2-3,5,9,11H,4,6-7H2,1H3,(H,12,13)/t9-/m0/s1 INCHIAUX=JDMJAUOWJVVLDO-VIFPVBQESA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353174 SCANS=10147 53.039379 563894.5625 53.04166 144964.46875 70.865936 169121.140625 81.029007 335831.21875 81.034149 69774416.0 81.043953 446501.5625 83.815712 147467.515625 92.548912 697918.4375 92.555237 423969.40625 97.053047 284584.5 102.05558 232955.28125 104.053284 237335.625 133.031631 496498.40625 136.075592 357787.71875 146.030029 139699.90625 184.079544 569254.875 223.180038 169921.109375 230.084457 3297722.75 230.105606 241282.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016353175 PEPMASS=213.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H16N2O3/c11-5-1-4-9(10(13)14)12-7-8-3-2-6-15-8/h2-3,6,9,12H,1,4-5,7,11H2,(H,13,14) INCHIAUX=BSSHJPCRAZWDLE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353175 SCANS=10148 53.03949 56552.621094 55.365372 13389.5 59.278889 12033.719727 61.153999 13355.025391 68.050278 24643.517578 68.377617 13904.424805 70.065903 860388.8125 81.034157 8106734.5 81.043953 43111.269531 82.03775 30718.373047 82.06572 60191.527344 83.049713 111363.367188 92.550011 36166.070312 97.945534 14654.78418 98.060493 366205.4375 99.092484 24442.078125 100.07589 109376.976562 114.055328 475833.59375 115.087044 81413.625 116.064308 25747.449219 116.070847 2048757.375 127.08667 344430.59375 127.096138 15978.472656 128.070908 24695.527344 149.107285 39729.0 150.091461 155218.75 152.070679 37950.914062 152.107101 56520.074219 167.117981 75134.734375 168.101974 60401.96875 169.209976 15110.808594 170.221924 17961.269531 175.192032 15414.43457 177.102646 35248.808594 178.085709 36022.304688 195.112808 775638.3125 196.078171 38695.039062 196.096786 1463492.75 196.115204 31202.962891 197.680481 16075.364258 213.105255 17897.667969 213.123199 925220.375 220.251526 13886.180664 END IONS BEGIN IONS TITLE=CCMSLIB00016353176 PEPMASS=235.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H16N2O3/c11-5-1-4-9(10(13)14)12-7-8-3-2-6-15-8/h2-3,6,9,12H,1,4-5,7,11H2,(H,13,14) INCHIAUX=BSSHJPCRAZWDLE-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353176 SCANS=10149 68.471626 3750.333984 68.730141 5655.081543 81.033989 11491.273438 83.251099 4320.396973 92.047638 5076.201172 92.55275 15025.129883 120.041969 7711.673828 122.057312 9287.146484 125.772881 4717.605957 136.036728 25926.345703 138.05246 581237.75 138.531189 4629.652832 150.05275 47687.074219 154.070679 9114.925781 167.07869 14467.455078 176.031418 4992.902832 190.083267 30132.378906 191.115829 6955.654297 217.073502 5529.546387 217.094467 171602.6875 218.078598 715556.9375 235.066864 17323.945312 235.105072 1366249.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353177 PEPMASS=213.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Furfural (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccco1)C(=O)O INCHI=InChI=1S/C10H16N2O3/c11-9(10(13)14)4-1-5-12-7-8-3-2-6-15-8/h2-3,6,9,12H,1,4-5,7,11H2,(H,13,14) INCHIAUX=XPHHCOOSUVAWGX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353177 SCANS=10150 53.03949 56552.621094 55.365372 13389.5 59.278889 12033.719727 61.153999 13355.025391 68.050278 24643.517578 68.377617 13904.424805 70.065903 860388.8125 81.034157 8106734.5 81.043953 43111.269531 82.03775 30718.373047 82.06572 60191.527344 83.049713 111363.367188 92.550011 36166.070312 97.945534 14654.78418 98.060493 366205.4375 99.092484 24442.078125 100.07589 109376.976562 114.055328 475833.59375 115.087044 81413.625 116.064308 25747.449219 116.070847 2048757.375 127.08667 344430.59375 127.096138 15978.472656 128.070908 24695.527344 149.107285 39729.0 150.091461 155218.75 152.070679 37950.914062 152.107101 56520.074219 167.117981 75134.734375 168.101974 60401.96875 169.209976 15110.808594 170.221924 17961.269531 175.192032 15414.43457 177.102646 35248.808594 178.085709 36022.304688 195.112808 775638.3125 196.078171 38695.039062 196.096786 1463492.75 196.115204 31202.962891 197.680481 16075.364258 213.105255 17897.667969 213.123199 925220.375 220.251526 13886.180664 END IONS BEGIN IONS TITLE=CCMSLIB00016353178 PEPMASS=235.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Furfural (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCc1ccco1)C(=O)O INCHI=InChI=1S/C10H16N2O3/c11-9(10(13)14)4-1-5-12-7-8-3-2-6-15-8/h2-3,6,9,12H,1,4-5,7,11H2,(H,13,14) INCHIAUX=XPHHCOOSUVAWGX-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353178 SCANS=10151 68.471626 3750.333984 68.730141 5655.081543 81.033989 11491.273438 83.251099 4320.396973 92.047638 5076.201172 92.55275 15025.129883 120.041969 7711.673828 122.057312 9287.146484 125.772881 4717.605957 136.036728 25926.345703 138.05246 581237.75 138.531189 4629.652832 150.05275 47687.074219 154.070679 9114.925781 167.07869 14467.455078 176.031418 4992.902832 190.083267 30132.378906 191.115829 6955.654297 217.073502 5529.546387 217.094467 171602.6875 218.078598 715556.9375 235.066864 17323.945312 235.105072 1366249.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353179 PEPMASS=246.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccco1 INCHI=InChI=1S/C14H15NO3/c16-14(17)13(9-11-5-2-1-3-6-11)15-10-12-7-4-8-18-12/h1-8,13,15H,9-10H2,(H,16,17) INCHIAUX=FLPMPWDSYOPNEJ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353179 SCANS=10152 52.031681 28044.134766 53.03944 183564.453125 69.095047 18008.816406 81.021553 26832.539062 81.024147 101156.671875 81.026314 62315.550781 81.034126 16305168.0 81.044121 96925.5 81.052689 31119.054688 86.75061 18579.167969 92.550507 164880.8125 95.161247 20641.240234 120.081039 32412.912109 132.0811 66755.804688 164.071579 19563.951172 178.086578 25276.982422 183.07988 21701.439453 200.106964 96460.335938 246.11232 341724.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016353180 PEPMASS=246.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccco1 INCHI=InChI=1S/C14H15NO3/c16-14(17)13(9-11-5-2-1-3-6-11)15-10-12-7-4-8-18-12/h1-8,13,15H,9-10H2,(H,16,17) INCHIAUX=FLPMPWDSYOPNEJ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353180 SCANS=10153 52.03146 263723.0 52.487991 258303.078125 53.039452 3485474.5 66.046356 321836.78125 68.99321 296837.65625 69.59481 329102.5 81.018539 603228.5625 81.021622 739520.625 81.023956 1894286.625 81.034126 328897856.0 81.041946 2210695.75 81.043953 2384526.25 82.617157 306124.09375 92.5495 1313351.375 92.555992 623101.375 97.052834 697774.1875 97.626518 320630.65625 120.081161 416710.65625 132.081161 945832.5625 164.070267 466691.96875 178.086746 445269.03125 183.081207 758707.8125 200.106979 3099415.75 246.112122 7967347.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353181 PEPMASS=246.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCc1ccco1 INCHI=InChI=1S/C14H15NO3/c16-14(17)13(9-11-5-2-1-3-6-11)15-10-12-7-4-8-18-12/h1-8,13,15H,9-10H2,(H,16,17) INCHIAUX=FLPMPWDSYOPNEJ-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353181 SCANS=10154 50.016048 17536.599609 51.02372 27223.078125 53.039478 317430.375 67.373863 21278.443359 74.462486 20294.037109 80.041641 23565.181641 81.024048 220399.421875 81.026367 139523.9375 81.034126 32114562.0 81.044083 178532.734375 81.049637 36019.132812 81.052841 28324.960938 92.549713 39748.789062 92.554451 33009.40625 93.04097 28810.46875 94.823212 23343.955078 97.052567 46032.710938 103.069427 22501.580078 117.414307 25196.072266 118.734749 23764.826172 120.081398 37045.214844 132.080948 91819.570312 157.667999 23833.679688 164.07077 40894.96875 178.085663 55698.285156 183.080017 39931.878906 200.107056 296224.5625 210.557892 24521.626953 228.101105 58393.660156 232.296692 30978.724609 246.112244 844054.625 246.138016 32748.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016353182 PEPMASS=196.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccco1 INCHI=InChI=1S/C10H13NO3/c12-10(13)9-4-1-5-11(9)7-8-3-2-6-14-8/h2-3,6,9H,1,4-5,7H2,(H,12,13) INCHIAUX=XXBKDCCAYJJCBB-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353182 SCANS=10155 51.218189 55875.230469 53.039459 398588.1875 58.127209 62802.046875 68.050194 73793.578125 81.021584 161299.15625 81.024147 423893.96875 81.026421 412751.1875 81.034126 66888916.0 83.049744 105081.09375 92.550949 287749.28125 92.555946 92430.0625 96.045143 102821.414062 109.341003 68415.03125 114.055191 1872283.0 128.070892 388251.03125 150.091278 233345.25 152.070572 118705.304688 196.09671 11431513.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353183 PEPMASS=218.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1Cc1ccco1 INCHI=InChI=1S/C10H13NO3/c12-10(13)9-4-1-5-11(9)7-8-3-2-6-14-8/h2-3,6,9H,1,4-5,7H2,(H,12,13) INCHIAUX=XXBKDCCAYJJCBB-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353183 SCANS=10156 51.53957 1501.938232 54.716808 1524.478516 62.946041 1802.991211 66.480537 1617.794922 81.034111 15127.885742 95.00573 1999.566895 120.944138 1684.461792 128.069962 2114.436035 129.10202 4808.62793 134.787552 1658.569092 150.052628 16458.072266 150.411148 1899.644043 172.073502 2047.944214 172.133133 2496.866211 172.170609 2205.210449 190.083618 8069.369629 197.023621 1851.823486 200.127823 1995.330078 218.078598 248153.078125 218.137299 2458.529785 218.15741 3415.864258 218.174911 4143.511719 218.19249 4062.880615 234.726791 1802.904053 END IONS BEGIN IONS TITLE=CCMSLIB00016353184 PEPMASS=186.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCc1ccco1 INCHI=InChI=1S/C8H11NO4/c10-5-7(8(11)12)9-4-6-2-1-3-13-6/h1-3,7,9-10H,4-5H2,(H,11,12) INCHIAUX=BRQVQNNVVSXBJD-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353184 SCANS=10157 51.023682 25945.568359 51.373112 25240.349609 53.03944 289197.5 60.797321 26758.607422 81.018539 56471.125 81.034149 31172262.0 81.044151 189578.59375 81.047096 99180.625 81.052742 41297.984375 82.15255 30850.142578 92.550697 36889.101562 106.050667 34270.210938 140.070557 54205.132812 186.076782 185022.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016353185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H13NO4/c1-6(11)8(9(12)13)10-5-7-3-2-4-14-7/h2-4,6,8,10-11H,5H2,1H3,(H,12,13) INCHIAUX=TWVRPZMLIJCTEY-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1222 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353185 SCANS=10158 53.039471 314168.5 54.46981 34707.070312 60.033501 35808.824219 66.266182 43008.398438 69.987053 34490.496094 72.05851 37963.675781 75.855453 38103.289062 77.942497 33984.394531 81.01358 35282.765625 81.015343 38841.453125 81.021584 70461.546875 81.024017 221655.375 81.034126 35664604.0 81.044006 224908.875 89.374382 40406.863281 90.977158 440852.03125 92.550102 71319.492188 92.555168 49910.621094 97.737457 40495.859375 103.19783 37950.238281 120.620468 36790.625 169.346268 41486.34375 188.274246 44489.382812 200.029526 61296.296875 200.091324 466277.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016353186 PEPMASS=222.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCc1ccco1)C(=O)O INCHI=InChI=1S/C9H13NO4/c1-6(11)8(9(12)13)10-5-7-3-2-4-14-7/h2-4,6,8,10-11H,5H2,1H3,(H,12,13) INCHIAUX=TWVRPZMLIJCTEY-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353186 SCANS=10159 53.236511 4896.336914 71.982803 981267.375 81.034203 22969.384766 86.015427 1148835.0 90.965683 14930.915039 90.971107 16700.130859 90.972748 32099.462891 90.977173 2496746.75 91.980881 6854.887207 92.548882 5900.758789 92.553711 7345.451172 96.006073 88957.601562 97.01387 19426.246094 139.969925 6986.509766 145.047226 5315.66748 154.001907 16996.511719 154.047333 11609.348633 158.963806 190688.90625 158.976868 10861.952148 160.037201 13170.5 178.047256 33977.992188 178.083374 45546.589844 204.062927 114005.25 207.956741 143535.609375 222.07341 469486.9375 243.023087 6205.13916 END IONS BEGIN IONS TITLE=CCMSLIB00016353187 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Furfural (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccco1 INCHI=InChI=1S/C16H16N2O3/c19-16(20)15(18-10-12-4-3-7-21-12)8-11-9-17-14-6-2-1-5-13(11)14/h1-7,9,15,17-18H,8,10H2,(H,19,20) INCHIAUX=ZJXPWCPYAWMHKH-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353187 SCANS=10160 51.023899 6211.862305 52.740429 4498.243652 53.03944 46313.628906 57.910519 4472.491211 62.508911 4967.362793 67.023132 7000.883789 67.358627 5020.626953 77.039398 7815.901367 81.034142 4751962.5 81.04406 31370.265625 81.054932 7219.299805 92.549179 20481.039062 92.55545 8550.5625 97.380028 5363.967285 98.059593 5521.982422 118.410759 6952.501953 129.069748 12725.419922 130.039551 7433.291504 130.06517 4341782.0 130.085342 26299.841797 132.08078 76445.820312 142.065186 9292.844727 143.072998 17451.126953 144.044739 9603.754883 144.080688 297796.84375 146.059982 101070.617188 154.064911 78830.867188 155.073639 14486.722656 156.080734 143905.25 158.060059 62751.808594 158.084152 7268.314941 159.091782 28802.486328 160.07547 7362.726562 167.072495 15841.114258 168.080688 30856.302734 171.091293 54191.199219 172.075363 27761.501953 173.107147 34567.222656 174.055344 10480.043945 180.080566 400740.96875 181.088806 14862.875 182.059586 36914.984375 182.096359 22184.71875 184.075211 5850.65918 188.057419 4938.032715 188.07045 234918.8125 192.080856 12862.370117 194.096252 114030.03125 196.057281 9471.105469 196.075607 237355.625 196.094299 6545.53125 196.11264 15077.1875 198.090912 23237.496094 200.07048 669313.1875 202.08577 17171.205078 203.081177 17807.90625 204.079712 30560.626953 206.096573 24832.5625 208.075516 1081753.5 209.083145 20909.400391 210.091217 81911.65625 212.106827 122516.335938 217.097 130644.601562 218.081146 27952.519531 222.09108 343255.0625 222.113251 10241.789062 223.099197 12779.073242 224.07019 18641.033203 224.10643 81520.609375 226.086044 436034.78125 226.109711 8056.22168 239.117935 62227.269531 240.101364 29278.908203 250.085968 76429.929688 258.130341 5416.559082 267.111633 6072.286621 268.096497 3426913.5 268.155243 22139.611328 285.123199 167383.78125 285.217529 7297.338867 END IONS BEGIN IONS TITLE=CCMSLIB00016353188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Furfural (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCc1ccco1 INCHI=InChI=1S/C14H15NO4/c16-11-5-3-10(4-6-11)8-13(14(17)18)15-9-12-2-1-7-19-12/h1-7,13,15-16H,8-9H2,(H,17,18) INCHIAUX=FDPXXRQBPKNGKW-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353188 SCANS=10161 51.02388 315011.15625 53.03944 2331233.75 63.327 272759.6875 65.355766 284325.84375 66.686836 257610.96875 81.021088 539282.25 81.024483 1126247.5 81.026398 1425833.375 81.034119 237011424.0 81.044144 1689621.625 92.551109 1388826.5 106.350113 296117.53125 136.07608 527943.0 143.050919 346356.71875 186.949265 301083.75 207.025192 309150.0625 216.101776 1079381.25 245.080338 561840.5 262.107239 6417632.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353189 PEPMASS=198.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H15NO3/c1-7(2)9(10(12)13)11-6-8-4-3-5-14-8/h3-5,7,9,11H,6H2,1-2H3,(H,12,13) INCHIAUX=NHFVPPWGQHHYAM-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353189 SCANS=10162 50.015961 118950.257812 51.023811 152060.046875 52.031502 113841.109375 53.037102 118338.0 53.039459 1459096.125 56.050331 441091.1875 56.12167 59330.902344 59.678669 63381.367188 71.050293 89131.085938 80.683098 73985.234375 81.013512 191443.484375 81.024231 870941.0 81.026367 891131.375 81.034149 171341856.0 81.044296 1224414.75 81.046883 334788.5625 81.049896 305948.0625 81.052658 156070.734375 81.056602 86392.820312 81.38736 102291.101562 83.049767 1034331.875 88.022186 1113598.375 89.269302 62203.855469 90.037697 1095823.875 92.549919 277484.3125 96.04467 344057.4375 97.052589 1004567.0 98.060829 138942.171875 100.021988 219349.96875 102.037666 1264594.0 115.021622 111217.585938 116.016457 73129.710938 117.330963 70083.992188 118.032318 945758.3125 119.049423 82838.804688 125.042023 114971.703125 128.053513 145951.6875 130.032257 559855.375 136.075836 390228.28125 152.107391 441342.0 153.036758 1195361.0 160.343018 67806.71875 170.048447 145356.359375 170.063278 3767835.0 171.479034 67113.8125 180.048111 161225.65625 198.05835 1413462.0 198.07576 81726.632812 198.111969 760749.5 198.126572 73735.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016353190 PEPMASS=198.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H15NO3/c1-7(2)9(10(12)13)11-6-8-4-3-5-14-8/h3-5,7,9,11H,6H2,1-2H3,(H,12,13) INCHIAUX=NHFVPPWGQHHYAM-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353190 SCANS=10163 51.093491 56446.113281 53.03941 664078.5625 58.966728 64163.3125 62.94857 81218.492188 69.162086 64091.871094 81.024063 567702.25 81.034126 71127288.0 81.044067 392793.4375 81.047043 223022.625 81.11322 69360.773438 91.471336 80141.789062 92.551498 249588.109375 105.985123 71245.273438 149.688583 76951.835938 152.107178 340445.5625 152.212875 71585.289062 152.825912 75531.898438 198.112549 774360.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353191 PEPMASS=198.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Furfural (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCc1ccco1)C(=O)O INCHI=InChI=1S/C10H15NO3/c1-7(2)9(10(12)13)11-6-8-4-3-5-14-8/h3-5,7,9,11H,6H2,1-2H3,(H,12,13) INCHIAUX=NHFVPPWGQHHYAM-UHFFFAOYSA-N PUBMED=Furfural_Amine_batch1_P1_D6.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353191 SCANS=10164 53.039452 5296268.5 59.039688 431713.15625 62.828049 435138.0625 74.911369 438128.59375 81.01828 795483.125 81.024147 3519144.25 81.026367 2283251.75 81.034142 543113792.0 81.044182 3243415.0 81.049591 849034.25 81.053001 569367.8125 81.054863 495242.40625 92.551933 1233151.875 105.141792 510685.4375 107.795929 566928.0625 152.106979 3677614.0 198.112671 5718500.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353192 PEPMASS=216.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13-12(2,3)11(14)15/h13H,4-10H2,1-3H3,(H,14,15) INCHIAUX=JARQWGFBIRVMLN-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353192 SCANS=10165 54.047909 8719.817383 57.058231 2382.497559 57.070709 37182.1875 57.439011 2666.084717 58.06303 2936.364014 58.06591 64166.882812 61.096741 2680.865723 71.082497 4042.0354 71.086197 59466.796875 86.060539 188621.859375 86.064819 2265.054199 87.04454 211999.203125 88.040588 3145.337158 92.553131 11382.734375 104.070892 50327.46875 112.407181 3082.240234 130.148926 4514.554688 130.158905 183228.40625 130.168945 5565.786621 156.1745 38042.496094 162.722214 3356.941162 170.159729 21817.925781 170.166107 16134.542969 170.190002 2736448.25 170.21434 12864.469727 170.220139 17171.746094 170.229034 6356.896484 171.120499 4385.026855 188.1465 3482.720215 198.184799 84566.679688 216.105316 5104.644043 216.152115 26956.871094 216.160934 24793.324219 216.19545 3937349.5 216.230301 50317.957031 216.240433 9589.462891 216.251999 7349.017578 216.275467 5483.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016353193 PEPMASS=216.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13-12(2,3)11(14)15/h13H,4-10H2,1-3H3,(H,14,15) INCHIAUX=JARQWGFBIRVMLN-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353193 SCANS=10166 54.047958 29472.886719 55.24073 10367.84082 57.070629 98816.296875 58.063049 9887.037109 58.065941 281649.28125 61.36301 10786.286133 70.970467 8865.427734 71.086151 161810.1875 71.977272 9287.28418 72.081253 10223.24707 78.577293 9723.203125 78.646111 9568.568359 82.619827 9772.397461 87.289497 9750.266602 92.549118 15845.717773 92.554688 23892.140625 103.800133 11003.923828 104.070877 198281.234375 115.804359 10755.167969 128.337082 10474.102539 130.158813 149657.65625 137.444565 11845.893555 162.775864 13290.243164 170.159958 94075.820312 170.165955 74032.34375 170.190018 11990967.0 170.214294 63797.609375 170.220184 77789.851562 214.660309 11509.037109 216.127945 18681.695312 216.152283 80233.4375 216.19545 10173809.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353194 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(C)(C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13-12(2,3)11(14)15/h13H,4-10H2,1-3H3,(H,14,15) INCHIAUX=JARQWGFBIRVMLN-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353194 SCANS=10167 52.151451 3611.988281 54.04808 12850.045898 57.070709 58364.382812 58.13308 4651.571289 69.034248 10493.077148 71.082443 9531.77832 71.08622 105134.359375 86.06057 715422.6875 86.197197 4777.316895 87.044563 861078.75 90.071274 5158.487793 92.549889 7973.60791 101.541763 4439.251465 104.070976 17051.027344 105.055328 4888.961426 128.143738 6596.214355 130.158966 623057.6875 164.716797 4745.186035 170.19017 34707.179688 179.125626 4368.916992 182.310211 5306.88623 198.184967 328051.5625 216.1521 39507.113281 216.160995 34707.496094 216.195526 6083064.5 216.230225 26086.091797 216.2388 35889.738281 216.288116 6618.413574 END IONS BEGIN IONS TITLE=CCMSLIB00016353195 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C14H27NO2/c1-2-3-4-5-6-9-12-15-14(13(16)17)10-7-8-11-14/h15H,2-12H2,1H3,(H,16,17) INCHIAUX=LQIPPIFGHGUBHD-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353195 SCANS=10168 57.070648 247653.140625 59.42878 23777.628906 60.551769 64611.203125 67.054932 97562.382812 71.086182 346945.78125 76.03096 21622.236328 84.076248 32752.775391 84.081261 897255.125 92.55201 33207.738281 95.049583 24396.226562 98.096764 51636.894531 112.075073 24854.345703 114.091187 64975.214844 130.08609 215858.9375 130.148941 43637.15625 130.158951 1148843.0 130.168884 51454.875 162.15863 23086.841797 184.205826 58141.890625 196.126007 39157.5 196.147202 48536.9375 196.168137 230510.4375 196.17572 196189.078125 196.205673 36190880.0 196.235229 171295.359375 196.243164 249441.34375 196.253937 90318.890625 196.275452 41878.648438 224.20079 238230.828125 242.159332 169988.375 242.169952 163666.5625 242.210892 26896370.0 242.26442 216399.625 242.283081 4919973.0 242.33429 41689.007812 243.243195 165244.265625 250.461365 26778.669922 END IONS BEGIN IONS TITLE=CCMSLIB00016353196 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C14H27NO2/c1-2-3-4-5-6-9-12-15-14(13(16)17)10-7-8-11-14/h15H,2-12H2,1H3,(H,16,17) INCHIAUX=LQIPPIFGHGUBHD-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353196 SCANS=10169 50.734451 2787.74585 54.34927 5742.127441 55.05526 5450.84082 57.070621 70846.46875 57.073109 6639.083496 60.55175 18082.699219 60.55439 5286.511719 60.569889 5475.695312 65.045639 2904.530762 67.054863 36369.292969 67.057777 3118.650391 69.07058 13679.499023 71.086197 135889.71875 72.08136 30131.630859 74.183487 3433.909912 77.980743 3488.611084 83.085907 12411.72168 84.073822 4614.733398 84.081291 317023.5 84.085327 5939.159668 92.550941 4609.215332 95.049583 7213.591309 96.081718 7026.523438 97.101433 10467.925781 98.096947 17487.003906 107.119972 11569.59082 110.097107 7612.013672 111.11689 6683.544922 112.075943 9447.000977 114.091103 19280.490234 126.090561 6721.345215 128.1436 5786.800293 130.086304 72401.585938 130.158951 426315.28125 184.205505 56337.285156 185.209854 7116.052246 196.126907 6910.817383 196.135132 9846.618164 196.146622 14933.006836 196.156998 28376.261719 196.168396 92689.296875 196.175705 74434.09375 196.20575 12792427.0 196.235535 63857.59375 196.243454 97745.523438 196.253937 33183.878906 196.264526 12944.174805 196.274811 10717.675781 201.232254 42299.769531 202.233841 5973.153809 212.235931 9487.837891 224.200684 89552.695312 242.103714 4843.145508 242.114807 5462.436035 242.130539 9497.373047 242.144196 21059.652344 242.159775 66409.78125 242.169952 56700.003906 242.211044 9481654.0 242.264618 87028.585938 242.283188 2572066.5 242.33522 20238.109375 242.349365 10199.926758 243.24263 48861.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016353197 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CS)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-2-3-4-5-6-7-8-12-10(9-15)11(13)14/h10,12,15H,2-9H2,1H3,(H,13,14) INCHIAUX=ODUXJJSEHOSSRB-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353197 SCANS=10170 56.050388 33241.492188 57.068069 59193.597656 57.070709 591425.875 58.995781 383880.65625 62.616871 30865.449219 62.867851 32836.289062 67.943207 32055.279297 71.086212 1107561.0 71.561111 30645.527344 76.022087 326356.5625 86.99041 1257341.5 88.03997 55581.816406 90.037697 389680.34375 92.552994 67191.6875 105.00074 1451928.375 122.027107 571467.25 130.158936 7541650.0 142.158875 1109587.25 154.158417 83570.289062 162.130753 134493.984375 188.146439 10302832.0 188.181427 48736.875 200.164215 983245.0 221.703659 35906.359375 234.10228 120938.1875 234.151794 20799642.0 234.189713 102830.554688 234.200439 120525.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016353198 PEPMASS=187.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCN INCHI=InChI=1S/C11H26N2/c1-2-3-4-5-6-7-10-13-11-8-9-12/h13H,2-12H2,1H3 INCHIAUX=KPZNJYFFUWANHA-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353198 SCANS=10171 51.870258 24314.724609 57.058311 32316.925781 57.070789 40292.480469 58.065948 1545227.625 58.069031 22817.431641 70.066399 69736.140625 71.08638 25519.285156 72.081596 47759.707031 73.995567 19486.117188 74.822617 18306.175781 79.941353 24569.708984 85.778831 20399.740234 92.550697 183518.0625 96.96489 23495.21875 98.074608 20731.697266 111.678307 20958.949219 130.159058 238930.421875 135.87558 21724.095703 142.158859 953119.875 156.175049 33103.371094 156.438217 23739.117188 165.247589 24271.878906 170.151077 58403.953125 170.159729 194733.078125 170.165878 137625.453125 170.190063 28137718.0 170.214203 202895.0 170.219955 205791.078125 170.228943 69967.546875 170.254532 38809.324219 187.171661 49527.167969 187.181961 94647.320312 187.216629 17335842.0 187.243637 93761.46875 187.251587 131412.828125 187.291 39133.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016353199 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17-2)18-3/h14,19H,4-13H2,1-3H3,(H,21,22)(H2,17,18,20)/t14-/m0/s1 INCHIAUX=RMUAAQZVVWKIDZ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353199 SCANS=10172 57.070759 76485.367188 70.061974 109840.890625 70.065826 2614769.75 71.050018 53556.613281 71.061111 430584.65625 71.086197 138605.140625 72.045143 83293.421875 72.081497 921124.9375 73.772003 47055.425781 74.329681 49149.71875 75.026711 106455.867188 78.81736 123569.75 84.081337 262003.828125 88.087387 12711395.0 92.54776 122604.320312 92.554047 204414.5625 92.933144 57111.128906 97.076477 463592.375 98.060204 263338.15625 108.73056 63861.523438 110.311638 51646.347656 111.092247 80902.585938 113.071083 1328063.125 115.110352 60984.757812 116.070572 608736.375 128.070511 92848.4375 130.158905 874499.4375 140.117981 320446.90625 140.143738 63903.019531 141.065689 124602.96875 141.102051 809612.5625 142.122482 72324.148438 142.133713 1753047.75 142.15921 90587.546875 158.118286 170644.015625 158.128494 11144453.0 168.112534 80706.492188 182.177689 189563.015625 182.190033 10804987.0 183.901138 66345.023438 184.205658 20475718.0 185.209122 4736673.5 185.226242 69162.09375 186.123489 845682.625 186.21257 2965728.5 200.200195 146290.859375 209.200378 423810.09375 210.18541 209515.859375 224.211807 110725.96875 225.195374 357468.75 226.204666 131117.796875 226.227295 3216754.75 227.188782 132107.0625 227.211288 2813924.0 228.149033 166210.609375 228.195358 24613430.0 244.289917 120584.992188 245.221481 122315.039062 253.189621 148697.765625 269.261871 58912.398438 270.217041 4517702.0 270.247589 120254.273438 271.284943 1196801.875 297.264099 416160.09375 315.175934 132029.546875 315.198395 359972.46875 315.213928 269364.8125 315.274689 54051944.0 315.335999 264040.1875 315.356964 678617.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353200 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17-2)18-3/h14,19H,4-13H2,1-3H3,(H,21,22)(H2,17,18,20)/t14-/m0/s1 INCHIAUX=RMUAAQZVVWKIDZ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353200 SCANS=10173 51.6581 29532.759766 55.029961 51969.421875 55.055271 49645.738281 57.048031 156068.25 57.06818 85518.210938 57.070541 314713.09375 70.065826 9938243.0 71.04995 160759.875 71.061073 2171511.25 71.086166 485220.59375 72.04509 391828.09375 72.081444 3568173.0 73.084557 80892.664062 78.817177 272829.90625 80.050003 37948.035156 84.081207 851070.9375 84.085861 72467.265625 85.076637 64615.441406 87.080017 53276.347656 88.040291 41260.675781 88.066643 83806.0625 88.076172 384170.03125 88.078461 170154.640625 88.087418 47164208.0 88.098709 275146.25 88.105042 78556.242188 88.111191 56988.011719 92.548958 125568.265625 94.51001 37274.753906 95.23307 36050.734375 96.081131 37103.980469 97.070023 48717.601562 97.076401 1881410.5 97.082817 40528.617188 98.060402 1138140.625 99.092247 52444.996094 100.075897 108726.59375 100.087227 61344.765625 101.095627 49424.699219 111.091919 146438.734375 113.071114 5551880.0 114.055054 68191.820312 115.086884 118889.0625 115.103889 39660.03125 115.110367 239541.765625 116.070778 2204050.5 126.128014 54511.164062 128.070328 392214.84375 130.151413 57129.742188 130.158936 3310880.25 140.107315 79776.585938 140.118164 1144082.125 140.14328 110949.742188 141.065842 465040.15625 141.08577 56472.144531 141.10202 2782864.25 142.133728 5691281.5 142.157455 254309.90625 155.081467 212202.9375 158.078796 69321.054688 158.093262 178374.390625 158.101715 235085.515625 158.128586 37634132.0 168.113205 396744.0 168.174072 74670.382812 170.189835 125229.195312 174.124725 57160.902344 180.174026 59414.726562 182.156311 226638.1875 182.172653 125720.140625 182.19014 34350668.0 182.232849 50336.671875 184.142776 76319.617188 184.161453 158132.734375 184.171783 407051.5625 184.20575 62724128.0 184.240311 383811.0 184.259796 90121.609375 185.208557 101720.132812 186.123505 2892450.5 186.147812 66449.914062 186.184372 104794.945312 186.213028 99333.5 199.216385 98308.40625 200.2005 409997.1875 201.234024 67321.40625 202.140686 102288.484375 209.200653 1251555.5 210.185287 694022.625 224.211731 368754.4375 225.19574 1170424.125 226.181412 435887.375 226.227402 9777875.0 227.211411 8651780.0 228.134598 154509.984375 228.14859 506623.21875 228.157959 458020.90625 228.195465 72002800.0 228.232468 298670.25 228.242691 494238.21875 228.256149 175902.40625 228.269669 98229.601562 242.222641 83893.921875 243.288895 265628.28125 244.289581 454294.90625 245.221527 486693.09375 252.208664 81145.21875 253.189697 613163.5 269.269897 147070.703125 270.217041 12502447.0 271.284973 2932233.5 271.308533 45579.089844 279.251373 64601.226562 297.264832 1007306.8125 298.246521 89730.117188 298.338226 144760.4375 315.131622 141758.671875 315.176025 299782.84375 315.197662 862879.5625 315.214691 373485.625 315.274841 130936752.0 315.335144 929494.625 315.352203 1055632.5 315.369019 258237.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353201 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17-2)18-3/h14,19H,4-13H2,1-3H3,(H,21,22)(H2,17,18,20)/t14-/m0/s1 INCHIAUX=RMUAAQZVVWKIDZ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353201 SCANS=10174 50.77095 36794.898438 55.42955 32709.753906 56.55154 31477.113281 57.048061 38252.382812 57.070801 88545.03125 57.402229 29408.662109 70.065804 1513413.375 71.049927 46932.214844 71.061081 290688.5 71.086342 86696.71875 72.045372 39549.226562 72.081429 553052.6875 72.808777 32790.214844 73.084663 46584.757812 75.952492 30923.033203 78.817337 52291.519531 84.081429 106348.195312 88.076187 66237.585938 88.087379 7459904.0 89.804733 51180.953125 92.551949 95699.171875 93.145058 33016.441406 97.076401 256316.09375 98.060387 151358.484375 100.60376 37553.480469 113.071114 746714.1875 115.111092 41233.265625 116.070648 299574.34375 130.158859 521603.15625 140.11821 147688.234375 141.065765 82044.296875 141.102036 503456.34375 142.133774 828347.25 158.11821 86843.75 158.128464 6415543.5 161.176102 41719.375 168.112823 73245.1875 182.177505 99490.609375 182.190002 5772979.0 184.192688 157763.875 184.205612 12543873.0 185.209045 5153990.5 185.226349 63585.882812 186.123444 481082.875 186.212509 3394403.25 200.201004 133625.046875 209.200821 161021.625 210.185669 67751.3125 225.194565 197722.59375 226.180161 85015.65625 226.227188 2000009.875 227.211105 1549826.375 228.195312 14359954.0 228.241379 74154.875 243.286835 84140.742188 244.289902 219379.515625 245.22348 52224.8125 253.190643 131169.625 266.0401 39726.195312 270.217041 2856487.0 270.24765 55385.902344 271.284332 675928.5 287.815216 41959.296875 297.264771 290441.5 298.337524 50777.890625 315.175964 98285.796875 315.198212 248291.3125 315.214661 148209.375 315.274628 35831540.0 315.337463 105047.554688 315.362396 957745.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353202 PEPMASS=337.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17-2)18-3/h14,19H,4-13H2,1-3H3,(H,21,22)(H2,17,18,20)/t14-/m0/s1 INCHIAUX=RMUAAQZVVWKIDZ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353202 SCANS=10175 56.59182 1757.530396 57.122318 2098.755859 58.065868 1817.716919 67.047958 2039.415649 92.552307 6544.56543 95.060661 3331.819336 97.635071 2693.900391 115.429657 2182.258057 118.0215 2589.29541 156.174637 15795.991211 157.177917 10317.333984 160.274353 2600.771973 170.18959 2429.485107 190.095139 4402.32373 204.172211 3228.334961 222.180756 3250.993652 234.369141 2426.452881 241.274277 2460.16748 243.287811 4600.833008 247.177765 2561.94873 249.193146 25129.091797 250.177414 131168.203125 254.283859 6963.503906 255.287155 30769.867188 274.18924 4961.770996 292.198944 48836.746094 295.81189 2422.266602 296.312378 3632.966309 319.246033 40692.171875 329.588867 2380.875977 335.328156 3774.633545 337.256958 91745.773438 337.340118 241692.859375 342.505859 2472.309326 350.726074 2199.233398 END IONS BEGIN IONS TITLE=CCMSLIB00016353203 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-13-20(3)16(18-2)19-12-10-11-14(17)15(21)22/h14H,4-13,17H2,1-3H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=UYKCWIIRCXPHNQ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353203 SCANS=10176 57.070759 76485.367188 70.061974 109840.890625 70.065826 2614769.75 71.050018 53556.613281 71.061111 430584.65625 71.086197 138605.140625 72.045143 83293.421875 72.081497 921124.9375 73.772003 47055.425781 74.329681 49149.71875 75.026711 106455.867188 78.81736 123569.75 84.081337 262003.828125 88.087387 12711395.0 92.54776 122604.320312 92.554047 204414.5625 92.933144 57111.128906 97.076477 463592.375 98.060204 263338.15625 108.73056 63861.523438 110.311638 51646.347656 111.092247 80902.585938 113.071083 1328063.125 115.110352 60984.757812 116.070572 608736.375 128.070511 92848.4375 130.158905 874499.4375 140.117981 320446.90625 140.143738 63903.019531 141.065689 124602.96875 141.102051 809612.5625 142.122482 72324.148438 142.133713 1753047.75 142.15921 90587.546875 158.118286 170644.015625 158.128494 11144453.0 168.112534 80706.492188 182.177689 189563.015625 182.190033 10804987.0 183.901138 66345.023438 184.205658 20475718.0 185.209122 4736673.5 185.226242 69162.09375 186.123489 845682.625 186.21257 2965728.5 200.200195 146290.859375 209.200378 423810.09375 210.18541 209515.859375 224.211807 110725.96875 225.195374 357468.75 226.204666 131117.796875 226.227295 3216754.75 227.188782 132107.0625 227.211288 2813924.0 228.149033 166210.609375 228.195358 24613430.0 244.289917 120584.992188 245.221481 122315.039062 253.189621 148697.765625 269.261871 58912.398438 270.217041 4517702.0 270.247589 120254.273438 271.284943 1196801.875 297.264099 416160.09375 315.175934 132029.546875 315.198395 359972.46875 315.213928 269364.8125 315.274689 54051944.0 315.335999 264040.1875 315.356964 678617.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353204 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-13-20(3)16(18-2)19-12-10-11-14(17)15(21)22/h14H,4-13,17H2,1-3H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=UYKCWIIRCXPHNQ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353204 SCANS=10177 51.6581 29532.759766 55.029961 51969.421875 55.055271 49645.738281 57.048031 156068.25 57.06818 85518.210938 57.070541 314713.09375 70.065826 9938243.0 71.04995 160759.875 71.061073 2171511.25 71.086166 485220.59375 72.04509 391828.09375 72.081444 3568173.0 73.084557 80892.664062 78.817177 272829.90625 80.050003 37948.035156 84.081207 851070.9375 84.085861 72467.265625 85.076637 64615.441406 87.080017 53276.347656 88.040291 41260.675781 88.066643 83806.0625 88.076172 384170.03125 88.078461 170154.640625 88.087418 47164208.0 88.098709 275146.25 88.105042 78556.242188 88.111191 56988.011719 92.548958 125568.265625 94.51001 37274.753906 95.23307 36050.734375 96.081131 37103.980469 97.070023 48717.601562 97.076401 1881410.5 97.082817 40528.617188 98.060402 1138140.625 99.092247 52444.996094 100.075897 108726.59375 100.087227 61344.765625 101.095627 49424.699219 111.091919 146438.734375 113.071114 5551880.0 114.055054 68191.820312 115.086884 118889.0625 115.103889 39660.03125 115.110367 239541.765625 116.070778 2204050.5 126.128014 54511.164062 128.070328 392214.84375 130.151413 57129.742188 130.158936 3310880.25 140.107315 79776.585938 140.118164 1144082.125 140.14328 110949.742188 141.065842 465040.15625 141.08577 56472.144531 141.10202 2782864.25 142.133728 5691281.5 142.157455 254309.90625 155.081467 212202.9375 158.078796 69321.054688 158.093262 178374.390625 158.101715 235085.515625 158.128586 37634132.0 168.113205 396744.0 168.174072 74670.382812 170.189835 125229.195312 174.124725 57160.902344 180.174026 59414.726562 182.156311 226638.1875 182.172653 125720.140625 182.19014 34350668.0 182.232849 50336.671875 184.142776 76319.617188 184.161453 158132.734375 184.171783 407051.5625 184.20575 62724128.0 184.240311 383811.0 184.259796 90121.609375 185.208557 101720.132812 186.123505 2892450.5 186.147812 66449.914062 186.184372 104794.945312 186.213028 99333.5 199.216385 98308.40625 200.2005 409997.1875 201.234024 67321.40625 202.140686 102288.484375 209.200653 1251555.5 210.185287 694022.625 224.211731 368754.4375 225.19574 1170424.125 226.181412 435887.375 226.227402 9777875.0 227.211411 8651780.0 228.134598 154509.984375 228.14859 506623.21875 228.157959 458020.90625 228.195465 72002800.0 228.232468 298670.25 228.242691 494238.21875 228.256149 175902.40625 228.269669 98229.601562 242.222641 83893.921875 243.288895 265628.28125 244.289581 454294.90625 245.221527 486693.09375 252.208664 81145.21875 253.189697 613163.5 269.269897 147070.703125 270.217041 12502447.0 271.284973 2932233.5 271.308533 45579.089844 279.251373 64601.226562 297.264832 1007306.8125 298.246521 89730.117188 298.338226 144760.4375 315.131622 141758.671875 315.176025 299782.84375 315.197662 862879.5625 315.214691 373485.625 315.274841 130936752.0 315.335144 929494.625 315.352203 1055632.5 315.369019 258237.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353205 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-13-20(3)16(18-2)19-12-10-11-14(17)15(21)22/h14H,4-13,17H2,1-3H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=UYKCWIIRCXPHNQ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353205 SCANS=10178 50.77095 36794.898438 55.42955 32709.753906 56.55154 31477.113281 57.048061 38252.382812 57.070801 88545.03125 57.402229 29408.662109 70.065804 1513413.375 71.049927 46932.214844 71.061081 290688.5 71.086342 86696.71875 72.045372 39549.226562 72.081429 553052.6875 72.808777 32790.214844 73.084663 46584.757812 75.952492 30923.033203 78.817337 52291.519531 84.081429 106348.195312 88.076187 66237.585938 88.087379 7459904.0 89.804733 51180.953125 92.551949 95699.171875 93.145058 33016.441406 97.076401 256316.09375 98.060387 151358.484375 100.60376 37553.480469 113.071114 746714.1875 115.111092 41233.265625 116.070648 299574.34375 130.158859 521603.15625 140.11821 147688.234375 141.065765 82044.296875 141.102036 503456.34375 142.133774 828347.25 158.11821 86843.75 158.128464 6415543.5 161.176102 41719.375 168.112823 73245.1875 182.177505 99490.609375 182.190002 5772979.0 184.192688 157763.875 184.205612 12543873.0 185.209045 5153990.5 185.226349 63585.882812 186.123444 481082.875 186.212509 3394403.25 200.201004 133625.046875 209.200821 161021.625 210.185669 67751.3125 225.194565 197722.59375 226.180161 85015.65625 226.227188 2000009.875 227.211105 1549826.375 228.195312 14359954.0 228.241379 74154.875 243.286835 84140.742188 244.289902 219379.515625 245.22348 52224.8125 253.190643 131169.625 266.0401 39726.195312 270.217041 2856487.0 270.24765 55385.902344 271.284332 675928.5 287.815216 41959.296875 297.264771 290441.5 298.337524 50777.890625 315.175964 98285.796875 315.198212 248291.3125 315.214661 148209.375 315.274628 35831540.0 315.337463 105047.554688 315.362396 957745.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353206 PEPMASS=337.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Octanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C16H34N4O2/c1-4-5-6-7-8-9-13-20(3)16(18-2)19-12-10-11-14(17)15(21)22/h14H,4-13,17H2,1-3H3,(H,18,19)(H,21,22)/t14-/m0/s1 INCHIAUX=UYKCWIIRCXPHNQ-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353206 SCANS=10179 56.59182 1757.530396 57.122318 2098.755859 58.065868 1817.716919 67.047958 2039.415649 92.552307 6544.56543 95.060661 3331.819336 97.635071 2693.900391 115.429657 2182.258057 118.0215 2589.29541 156.174637 15795.991211 157.177917 10317.333984 160.274353 2600.771973 170.18959 2429.485107 190.095139 4402.32373 204.172211 3228.334961 222.180756 3250.993652 234.369141 2426.452881 241.274277 2460.16748 243.287811 4600.833008 247.177765 2561.94873 249.193146 25129.091797 250.177414 131168.203125 254.283859 6963.503906 255.287155 30769.867188 274.18924 4961.770996 292.198944 48836.746094 295.81189 2422.266602 296.312378 3632.966309 319.246033 40692.171875 329.588867 2380.875977 335.328156 3774.633545 337.256958 91745.773438 337.340118 241692.859375 342.505859 2472.309326 350.726074 2199.233398 END IONS BEGIN IONS TITLE=CCMSLIB00016353207 PEPMASS=363.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C16H30N2O5S/c1-2-3-4-5-6-7-10-17-12(15(20)21)8-9-14(19)18-13(11-24)16(22)23/h12-13,17,24H,2-11H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=BTUIVTSHSDATJF-STQMWFEESA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353207 SCANS=10180 55.053341 25822.757812 55.05558 20967.480469 56.05043 55136.652344 57.068069 37076.359375 57.070671 588034.8125 57.073372 37266.171875 58.50993 33119.238281 58.993011 22607.953125 58.995659 252628.671875 60.54266 132554.9375 68.05014 33505.429688 69.03418 38953.851562 69.070808 30976.115234 70.065727 214716.140625 71.082977 23552.169922 71.086197 1055458.375 71.635368 18193.478516 72.906029 22014.59375 73.651894 18102.582031 76.022209 604152.375 80.050072 58439.089844 84.034378 83232.414062 84.036957 43823.484375 84.044907 10182372.0 84.055313 70155.539062 85.028938 477035.75 85.052971 36736.515625 86.060432 132471.859375 86.990356 570524.3125 87.044662 35929.136719 88.03981 90223.96875 88.938293 21682.953125 90.797127 55652.648438 92.552879 59039.898438 95.01313 48548.191406 98.0065 42546.1875 98.046967 74530.523438 98.060387 11081280.0 98.070793 55831.507812 98.073387 60537.9375 100.022247 30684.322266 102.05526 884635.9375 102.062042 31048.753906 104.993492 34332.339844 105.000763 1360020.75 112.021423 29790.695312 112.039497 94429.9375 112.075996 38316.703125 114.037033 124694.625 114.055069 37331.121094 116.070702 74686.742188 122.027061 3144341.25 124.021889 42466.722656 126.037117 41008.191406 126.091583 37915.140625 130.011353 31826.494141 130.018433 37262.921875 130.023438 101818.015625 130.029663 281500.65625 130.033691 250064.125 130.049805 39726616.0 130.065842 172669.03125 130.07019 264275.4375 130.081635 62509.957031 130.151306 21392.761719 130.158859 1062964.875 130.168762 46931.511719 131.03392 26874.736328 142.009476 39695.132812 142.031937 6510954.0 152.016403 43619.574219 158.026962 60351.988281 160.042389 33295.785156 168.174408 2528817.0 170.026657 358054.28125 172.042007 59482.144531 172.096756 81116.5 180.174911 47787.445312 188.002228 124780.898438 188.037323 16388535.0 188.072815 104836.5625 189.021957 33297.976562 196.098648 32074.064453 196.121078 83388.164062 196.132004 242191.640625 196.139603 206839.078125 196.169327 32711506.0 196.199448 172584.65625 196.206955 225928.03125 196.217377 68039.75 196.238373 30629.361328 198.021744 62017.417969 206.047333 117327.15625 214.179703 2955001.5 216.032181 1663431.0 224.163742 55718.585938 226.179947 36082.609375 233.980377 56913.210938 233.993988 169249.71875 234.00383 140900.640625 234.042679 22807688.0 234.080902 104992.882812 234.091812 143257.0 242.077698 54272.300781 242.094727 64259.171875 242.107773 164074.015625 242.123428 471064.96875 242.13356 400176.34375 242.174561 64049664.0 242.215591 302768.84375 242.226318 440311.0625 242.240692 154431.015625 242.255188 85274.09375 258.150513 37496.949219 260.18515 1593946.375 260.213379 37494.980469 299.17807 300193.34375 317.18866 4815750.0 329.207825 32425.619141 345.183258 923825.75 363.098572 189434.671875 363.120941 102328.914062 363.193848 27974820.0 363.288269 183737.15625 363.313843 65558.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016353208 PEPMASS=363.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C16H30N2O5S/c1-2-3-4-5-6-7-10-17-12(15(20)21)8-9-14(19)18-13(11-24)16(22)23/h12-13,17,24H,2-11H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=BTUIVTSHSDATJF-STQMWFEESA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353208 SCANS=10181 54.888962 7028.982422 56.050491 8973.935547 56.33746 7763.594727 57.07066 83183.171875 57.072739 7726.978027 58.50967 12169.369141 58.99604 30109.619141 60.542709 27730.769531 70.065826 28545.574219 71.086166 133144.8125 72.662163 7929.455566 74.292709 7776.311035 75.927849 9551.167969 76.022087 71999.367188 84.044884 1267242.75 84.406883 8513.268555 85.029114 59346.261719 86.990288 84361.015625 88.039413 12869.462891 90.796799 17088.21875 92.549072 12488.733398 92.553879 14331.722656 98.060333 1424951.625 102.055313 99588.078125 105.000717 190634.484375 114.037201 17941.681641 122.027023 403920.46875 122.034317 8473.010742 130.029831 31387.011719 130.049728 5577961.5 130.070114 36457.550781 130.15889 153998.0 142.015671 14333.584961 142.031876 989732.875 168.163345 6057.949707 168.174316 408491.4375 168.188889 18226.822266 170.02652 44258.554688 188.037216 2707374.75 196.13208 34675.335938 196.16922 5345681.5 196.198776 22737.615234 196.206787 36201.0625 214.179565 420702.78125 216.032059 281249.34375 226.180893 10974.820312 234.042526 4302701.0 242.107819 31915.794922 242.122925 73458.382812 242.174438 12180974.0 242.214645 55834.515625 242.226181 83032.71875 242.284988 12736.533203 260.185242 311319.5625 272.899292 10903.797852 283.201874 11603.84668 299.177521 40744.652344 317.188538 1123271.125 345.183167 230262.109375 345.332153 17235.353516 363.098724 49159.449219 363.120514 21825.787109 363.193726 7277602.5 363.270203 44156.4375 363.28894 90981.078125 363.371155 46210.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016353209 PEPMASS=363.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Octanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C16H30N2O5S/c1-2-3-4-5-6-7-10-17-12(15(20)21)8-9-14(19)18-13(11-24)16(22)23/h12-13,17,24H,2-11H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-/m0/s1 INCHIAUX=BTUIVTSHSDATJF-STQMWFEESA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353209 SCANS=10182 57.07095 64524.042969 60.542789 30990.814453 70.065742 28987.380859 71.086182 117607.4375 76.022186 57060.105469 79.656532 24752.798828 80.050056 25711.652344 84.039818 37589.492188 84.044937 1069033.25 84.048691 22377.232422 85.028801 66975.804688 86.990448 75617.640625 92.551323 92226.820312 98.060387 1232860.25 98.066841 52928.492188 102.055069 76186.273438 105.000702 123335.015625 121.225952 22230.902344 122.027023 422281.75 130.049805 5369255.0 130.158875 184863.65625 142.032028 810673.875 161.522018 25070.917969 168.174408 309361.53125 170.027237 72594.695312 188.037308 2554396.25 196.169327 5156154.5 214.179565 277981.21875 216.031754 224886.46875 234.042648 4448738.5 242.124084 84361.671875 242.174561 13478077.0 260.185089 355503.59375 260.238708 27175.3125 299.177124 55461.417969 317.18869 1319159.5 322.354828 27546.833984 345.182312 133787.828125 363.193909 9493809.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353210 PEPMASS=292.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Octanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-15-11(9-16)13(19)14(20)12(18)10-17/h9,11-15,17-20H,2-8,10H2,1H3/t11-,12+,13+,14+/m0/s1 INCHIAUX=UWPXUJJRQWODJN-REWJHTLYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353210 SCANS=10183 53.374989 10563.084961 57.07082 78823.585938 60.045021 23264.412109 68.548973 33124.746094 69.03405 26859.103516 70.065826 24774.214844 71.086273 139872.5625 72.045052 180166.390625 74.060516 42285.074219 74.23983 12304.480469 81.034241 17676.595703 84.044769 74674.359375 85.028992 113898.203125 86.060509 67093.921875 90.055931 13398.40625 92.551537 35883.597656 93.730881 12216.731445 96.044693 32623.509766 97.028648 30415.830078 97.699821 12836.640625 98.060287 54200.167969 99.044258 36036.3125 102.054909 22231.621094 108.044647 21422.681641 110.060143 16366.066406 113.528542 15710.380859 114.054459 21288.892578 115.039383 26137.613281 126.054718 77910.398438 126.102638 35575.152344 127.038849 52777.5625 128.069931 17879.449219 128.143188 57131.621094 130.150009 22890.248047 130.158997 261387.265625 140.069901 27973.451172 140.143204 30077.128906 140.471283 14288.097656 142.158936 261945.171875 142.474533 15464.501953 143.057007 17797.212891 144.06517 62217.957031 156.174484 46727.394531 158.080688 65569.054688 158.153702 22487.958984 162.075485 45199.675781 166.157364 21699.986328 167.070023 27737.242188 168.174088 211123.203125 170.1539 100408.789062 172.169312 1380061.625 172.184799 28984.027344 176.091293 87709.039062 180.17424 61203.003906 182.153625 27480.035156 182.190094 27474.839844 184.169342 2341124.75 184.203796 20652.212891 192.173874 41092.695312 196.151016 19233.236328 196.169418 607254.4375 196.183716 12519.766602 198.184708 109692.148438 200.1642 37511.683594 202.179581 53928.742188 208.149506 16907.105469 208.16922 481077.1875 209.176575 25494.322266 210.185074 172886.140625 212.164017 59153.332031 214.180191 105929.164062 220.169067 41110.742188 226.179871 131963.890625 228.195221 102020.328125 238.179565 349395.90625 256.190186 1316420.75 274.120697 35857.730469 274.138733 102619.3125 274.151184 69360.867188 274.200684 15509323.0 274.250244 102665.625 274.262238 119711.875 274.279816 40552.386719 274.316071 24391.298828 292.211151 3101440.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353211 PEPMASS=420.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33N3O6S/c1-2-3-4-5-6-7-10-19-13(18(26)27)8-9-15(22)21-14(12-28)17(25)20-11-16(23)24/h13-14,19,28H,2-12H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27) INCHIAUX=VTNIQWKCAVFKKE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353211 SCANS=10184 50.334911 20410.386719 55.730141 27211.068359 55.846699 21273.072266 57.070751 33910.007812 58.86232 24270.871094 58.995789 32396.367188 59.362919 23533.746094 71.085983 81151.421875 71.40976 23371.208984 71.705978 23066.435547 76.018112 46118.40625 76.022186 759989.3125 76.039757 30146.75 78.524437 25027.996094 78.825867 28225.318359 80.143471 23292.310547 81.742447 27618.617188 83.132294 27294.509766 84.039757 33294.605469 84.044884 793336.3125 86.990318 34600.335938 87.96389 25980.724609 92.550056 44049.082031 98.060493 319450.03125 100.142448 23877.136719 116.016663 607829.125 126.807571 25847.476562 130.049789 3292566.75 130.159042 228153.375 142.031982 1960022.5 144.011261 624955.125 146.882385 29983.052734 162.021637 3088679.0 168.174454 197579.9375 170.026764 1079977.625 179.048126 4038577.5 188.037613 219451.921875 188.053802 56451.644531 196.150925 50581.464844 196.169327 1601704.0 199.053436 383198.34375 200.413147 28449.769531 214.180054 42231.238281 216.032639 74061.179688 227.048477 184291.09375 242.12355 70612.03125 242.174545 11443302.0 245.038788 21579.974609 245.058395 1886337.75 258.151184 88747.46875 273.053131 330764.96875 291.063873 1588995.625 299.174896 35509.890625 345.18338 480075.3125 356.19812 36374.839844 363.195129 36533.324219 402.20401 172683.609375 420.215271 4905747.0 420.37619 52405.621094 420.430908 123500.945312 423.368561 32170.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016353212 PEPMASS=248.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-2-3-4-5-6-7-9-13-11(8-10-16)12(14)15/h11,13,16H,2-10H2,1H3,(H,14,15)/t11-/m0/s1 INCHIAUX=KNQQUONZNVAFSY-NSHDSACASA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353212 SCANS=10185 50.539619 31506.396484 53.648109 6629.800293 55.569462 8015.081055 56.047829 12400.509766 56.05027 99662.265625 57.07069 183456.03125 58.96067 6814.458984 62.040649 31742.935547 69.070374 18971.953125 70.065804 26423.560547 71.082611 17383.849609 71.086189 292028.0 73.007751 9793.640625 73.011307 125601.484375 76.013977 8258.806641 85.334213 8211.197266 90.037643 884173.1875 90.042503 12959.526367 90.043427 18677.181641 92.033447 10354.675781 92.551743 31018.433594 101.00589 15840.171875 102.054909 29310.066406 104.046097 17879.966797 104.053093 363594.25 118.032143 158776.53125 119.016258 83495.429688 124.086563 29607.730469 125.090378 17117.671875 128.143036 24931.814453 130.158905 290834.21875 136.03241 16388.890625 136.042374 240325.203125 147.926254 9472.737305 156.174652 46927.828125 159.120209 11590.736328 160.123322 8867.356445 161.115631 25313.099609 162.537338 9129.526367 168.174347 950547.9375 185.117294 11244.792969 186.149658 14997.65625 202.12262 97094.476562 202.130875 41114.523438 202.161987 15161338.0 202.193192 93347.601562 202.201309 105802.421875 202.212555 34539.058594 202.223083 19061.798828 202.245026 19614.697266 212.145309 16829.585938 214.179733 147324.9375 230.138916 10569.617188 230.156799 212560.484375 230.8909 9989.261719 243.133698 9856.910156 246.152618 9965.328125 248.069031 18665.730469 248.098083 32372.158203 248.114075 109109.234375 248.124664 80564.335938 248.167404 15287733.0 248.209534 61492.082031 248.22113 115998.570312 248.235687 34636.449219 248.251602 18177.925781 248.279922 14287.880859 250.010345 8727.089844 252.873428 8297.206055 END IONS BEGIN IONS TITLE=CCMSLIB00016353213 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-3-4-5-6-7-8-10-17(2)11-9-14-12-15-13-16-14/h12-13H,3-11H2,1-2H3,(H,15,16) INCHIAUX=KQABYRNZIPRJGP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353213 SCANS=10186 54.086102 224838.46875 59.555809 818122.6875 62.16264 237519.375 63.689671 266326.96875 68.050034 721976.6875 79.292419 244367.0 80.452911 296174.09375 80.917969 294753.5 86.97274 264579.6875 91.173241 341182.625 92.551193 1116960.0 96.069427 683380.1875 97.063683 913247.5625 97.07637 142777376.0 97.089684 956725.375 109.076202 60522036.0 109.449272 292227.5625 109.456734 279553.90625 122.010269 294821.125 126.103012 613486.5625 131.907837 260105.453125 142.147781 635274.6875 142.158829 12224644.0 142.169769 641731.75 180.17395 337604.0 236.211609 4319468.5 238.177841 2414852.5 238.188187 2733874.5 238.227234 367105952.0 238.278381 2421374.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353214 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-3-4-5-6-7-8-10-17(2)11-9-14-12-15-13-16-14/h12-13H,3-11H2,1-2H3,(H,15,16) INCHIAUX=KQABYRNZIPRJGP-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353214 SCANS=10187 55.980129 410944.59375 58.948662 373478.9375 59.556 1229632.625 68.050217 951235.375 78.057533 403572.90625 88.253372 402699.625 92.548813 677786.6875 92.553757 608568.625 96.069344 816444.0 97.063553 977255.9375 97.076408 142740064.0 106.974823 395350.75 109.070808 1094456.5 109.076241 55608148.0 142.15889 11961190.0 236.211945 3150664.75 238.177277 3849453.0 238.227325 508797280.0 240.984985 421205.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353215 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-3-4-5-6-7-8-9-17-14(15(19)20)10-13-11-16-12-18(13)2/h11-12,14,17H,3-10H2,1-2H3,(H,19,20)/t14-/m0/s1 INCHIAUX=HRCANBNCUYURKX-AWEZNQCLSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353215 SCANS=10188 52.089802 189047.734375 56.050331 346686.21875 59.55595 668549.1875 61.974331 187821.046875 64.485764 254718.65625 70.55294 644124.4375 75.871902 252634.4375 78.887306 218397.640625 82.053268 361710.125 82.065491 267490.125 83.060913 13994290.0 88.03997 314354.03125 92.549393 1540059.25 92.555847 549081.375 95.060562 1515807.375 96.06855 29173476.0 97.07637 66101796.0 99.091759 353021.25 107.060677 311313.5625 109.07621 99679168.0 109.091721 653741.75 110.071457 5945859.0 110.084389 317020.625 111.091888 271619.90625 123.055191 518330.0625 124.086906 48462896.0 125.062859 298168.1875 125.071114 3136731.5 125.094711 35174484.0 126.102547 13629396.0 135.05513 329511.59375 141.065552 3316424.0 142.158905 1279007.875 153.065567 23998234.0 156.174561 3979311.75 180.174591 675872.6875 186.148895 448707.53125 197.201111 1108390.125 202.507431 255612.1875 207.184616 775618.0 221.200897 489144.6875 236.212479 687047.8125 237.50708 238355.90625 238.177155 1582224.25 238.227249 258191600.0 238.266235 1135092.5 238.277954 1590545.0 248.377502 236251.71875 257.34613 256299.09375 264.206177 6610322.0 282.152466 1761056.25 282.165314 1536767.25 282.21698 275523232.0 282.267273 1471055.875 282.28186 1902170.375 282.318665 446944.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016353216 PEPMASS=204.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCSC INCHI=InChI=1S/C11H25NS/c1-3-4-5-6-7-8-9-12-10-11-13-2/h12H,3-11H2,1-2H3 INCHIAUX=GQFOAROXSARIKL-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353216 SCANS=10189 52.913891 10049.363281 52.916481 12908.401367 60.003712 14352.304688 75.018066 53286.984375 75.026947 9478182.0 75.043732 16772.724609 92.547653 24960.908203 92.553833 41733.863281 99.375168 12276.998047 114.551559 14058.663086 142.406693 11886.884766 144.174591 44497.542969 156.174744 129101.140625 172.402863 15145.786133 204.17775 1355059.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353217 PEPMASS=204.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCSC INCHI=InChI=1S/C11H25NS/c1-3-4-5-6-7-8-9-12-10-11-13-2/h12H,3-11H2,1-2H3 INCHIAUX=GQFOAROXSARIKL-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353217 SCANS=10190 75.015709 77912.828125 75.018044 207022.0625 75.026947 35138628.0 75.035927 241054.953125 92.552917 114657.71875 144.174637 129616.601562 146.532715 51154.984375 156.174301 469300.6875 159.416367 56260.039062 196.037689 53579.441406 204.177734 4334307.0 204.19722 134474.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353218 PEPMASS=243.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C14H30N2O/c1-3-4-5-6-7-8-11-15-12-9-10-13-16-14(2)17/h15H,3-13H2,1-2H3,(H,16,17) INCHIAUX=BMTSOJZBIOVFBZ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353218 SCANS=10191 55.08366 101460.375 55.395458 71499.515625 56.036579 77109.976562 60.045158 215316.625 60.80975 204812.3125 69.322929 86631.101562 71.086258 116883.03125 71.454788 78355.148438 72.041183 169975.078125 72.045052 1977127.125 72.081444 2936572.25 72.226418 76868.328125 84.081108 106269.304688 92.552757 339402.84375 96.646912 100116.0 98.096367 81768.132812 114.074966 264002.71875 114.091476 35804236.0 120.693428 99384.4375 130.158905 1198669.25 142.158722 479226.375 163.029785 85913.617188 172.196411 90445.789062 182.18985 106077.234375 184.205643 14612081.0 196.205276 237203.671875 197.209076 2513587.75 222.862259 100774.335938 226.215942 1410209.25 243.189621 656530.125 243.222137 2371900.0 243.242538 108822088.0 243.283646 1328304.25 243.292862 271481.5625 243.298889 105743.101562 243.323303 115844.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016353219 PEPMASS=243.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCNC(C)=O INCHI=InChI=1S/C14H30N2O/c1-3-4-5-6-7-8-11-15-12-9-10-13-16-14(2)17/h15H,3-13H2,1-2H3,(H,16,17) INCHIAUX=BMTSOJZBIOVFBZ-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353219 SCANS=10192 58.291981 397058.78125 60.045151 626009.5 60.810009 658015.4375 62.57336 448265.96875 63.734959 489306.75 71.510902 493441.3125 72.045097 7208553.5 72.077797 874891.25 72.08149 10932962.0 92.548393 1053754.625 92.554337 1231956.75 114.091537 121297344.0 114.108276 647626.1875 118.084084 520751.09375 129.399643 449568.34375 130.158813 4361760.5 131.126846 478145.5 139.923553 505721.34375 142.158829 1787901.75 184.205734 50321600.0 201.232864 752647.0625 226.21611 5169666.0 243.242691 353386080.0 243.294403 2239952.25 249.621719 530243.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016353220 PEPMASS=188.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCO INCHI=InChI=1S/C11H25NO/c1-2-3-4-5-6-7-9-12-10-8-11-13/h12-13H,2-11H2,1H3 INCHIAUX=LVTMUBSGOJWEPO-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353220 SCANS=10193 50.61105 63073.0625 57.070641 732634.625 58.063499 76214.8125 58.065899 1010509.625 68.924271 65755.375 71.086189 807518.375 72.081291 181833.109375 76.076248 1383943.5 78.129997 57159.167969 92.549789 200740.5625 92.554947 88742.1875 130.159225 152469.671875 142.158768 1426512.875 150.165375 89399.820312 170.190002 5530172.0 188.165359 747594.75 188.172897 489618.78125 188.2005 115176520.0 188.228531 705162.625 188.235825 771892.0 188.245422 234905.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353221 PEPMASS=188.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCO INCHI=InChI=1S/C11H25NO/c1-2-3-4-5-6-7-9-12-10-8-11-13/h12-13H,2-11H2,1H3 INCHIAUX=LVTMUBSGOJWEPO-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353221 SCANS=10194 52.528488 70431.695312 53.922791 58770.636719 55.661419 72670.28125 57.07066 899895.3125 58.06599 1128245.375 58.963459 81337.476562 62.58596 71522.5625 63.696079 89538.445312 64.853798 74685.21875 66.431702 74064.289062 67.137077 85457.125 71.086166 927301.6875 72.081291 317470.90625 76.072128 93685.171875 76.076309 2107760.25 92.549507 300081.75 127.255463 93803.1875 130.159042 309567.96875 142.158951 1763281.25 161.312958 101654.289062 168.718124 91466.9375 170.174957 150536.6875 170.190033 7014583.5 170.205292 156991.90625 188.154984 306096.9375 188.165024 1205945.0 188.173248 732509.75 188.200607 168976880.0 188.228546 1011587.1875 188.235672 1147666.375 188.246384 430393.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353222 PEPMASS=201.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Octanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNCCCCN INCHI=InChI=1S/C12H28N2/c1-2-3-4-5-6-8-11-14-12-9-7-10-13/h14H,2-13H2,1H3 INCHIAUX=FVLOOLMOFXBESE-UHFFFAOYSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353222 SCANS=10195 51.042439 68986.234375 63.256081 76192.6875 67.993828 81053.554688 72.081467 11675716.0 92.548576 174768.875 92.554832 232041.3125 117.684517 84613.03125 130.158783 302458.75 137.220352 85957.523438 163.28949 76189.8125 184.205734 22952766.0 184.239883 124060.820312 201.213089 102972.890625 201.232208 4585823.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353223 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCC)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-3-5-6-7-8-9-10-15-13(14(16)17)12-18-11-4-2/h4,13,15H,2-3,5-12H2,1H3,(H,16,17)/t13-/m0/s1 INCHIAUX=LTDIPXOMYXAQAK-ZDUSSCGKSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353223 SCANS=10196 65.705528 58583.453125 70.065826 80119.96875 71.08622 133308.5625 73.002823 139900.921875 73.011307 20159100.0 86.990433 206875.40625 88.022049 98749.234375 88.039879 141714.25 92.550034 136243.609375 95.060806 208865.765625 99.026611 279499.90625 115.753418 54903.839844 118.368477 56603.835938 129.094543 56373.105469 130.159012 1184733.375 130.166885 30651.753906 130.168762 54387.714844 133.03392 577011.1875 134.965775 51892.203125 142.159042 573038.125 145.001068 142828.46875 145.007858 415176.4375 145.012527 289891.9375 145.031586 53159064.0 145.050629 285254.15625 145.055374 363146.3125 149.596542 55811.300781 154.158554 76915.28125 154.934189 56189.410156 186.113922 89939.851562 186.130875 1801755.375 186.14798 142198.171875 188.146729 262335.6875 200.164261 1470853.5 200.18158 111659.351562 214.253052 112500.984375 228.177673 171471.4375 232.136047 1431231.625 247.23378 105832.960938 274.183105 14826599.0 274.245789 248721.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016353224 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Octanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCCCCCCC)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-3-5-6-7-8-9-10-15-13(14(16)17)12-18-11-4-2/h4,13,15H,2-3,5-12H2,1H3,(H,16,17)/t13-/m0/s1 INCHIAUX=LTDIPXOMYXAQAK-ZDUSSCGKSA-N PUBMED=Octanal_Amine_batch5_P5_A8.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353224 SCANS=10197 50.604542 21388.130859 61.259689 31550.615234 70.19902 26119.808594 70.780838 26227.822266 71.086548 29235.753906 72.84745 28470.740234 73.011337 5728901.0 73.02932 33377.429688 76.56115 28450.255859 82.229492 28701.949219 84.938072 36951.707031 86.990623 39969.429688 88.021721 40896.394531 88.04007 37921.9375 92.550949 58163.730469 99.026711 65164.65625 126.635971 33420.300781 130.158813 323065.65625 142.159103 167084.59375 145.031601 15480625.0 145.050461 87566.125 145.055542 92449.242188 186.131058 501002.65625 186.146698 67372.164062 188.146774 99238.5 200.164444 442504.34375 204.874924 34542.378906 228.195541 125047.460938 232.13623 477201.78125 274.182678 4070648.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353225 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-11-6-2-1-4-9(11)8-14-10(13(18)19)5-3-7-12(16)17/h1-2,4,6,10,14-15H,3,5,7-8H2,(H,16,17)(H,18,19) INCHIAUX=FITGMCVBVBFSOU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353225 SCANS=10198 57.23769 1492.958862 58.99427 1678.812988 72.516006 2011.257812 75.254402 1696.68457 92.553131 2377.908203 96.797203 2425.776123 98.05442 3448.54834 98.060387 47709.105469 102.055367 4657.064453 107.049393 166361.40625 108.56353 1922.875732 116.070709 88376.203125 116.079033 4290.637695 117.07003 15216.592773 118.328423 1920.7948 133.031326 2368.901855 144.065399 159839.28125 162.075836 598490.25 163.283524 2051.893555 163.405502 2161.315918 170.191345 2144.703125 185.172394 1955.806396 222.111618 3192.425293 268.117188 39767.671875 268.166931 4133.604004 268.20459 9989.259766 285.683197 2106.78833 END IONS BEGIN IONS TITLE=CCMSLIB00016353226 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-11-6-2-1-4-9(11)8-14-10(13(18)19)5-3-7-12(16)17/h1-2,4,6,10,14-15H,3,5,7-8H2,(H,16,17)(H,18,19) INCHIAUX=FITGMCVBVBFSOU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353226 SCANS=10199 51.1651 2223.542969 59.05011 2480.164307 60.045219 11975.297852 67.051468 3014.660889 67.055008 51295.707031 68.230087 2194.25708 69.070587 5971.799805 72.081543 2790.092773 79.054893 8290.764648 79.982681 2240.468262 81.070534 80762.953125 84.044899 8992.887695 85.053139 2826.101562 88.039871 6429.185059 89.060043 4074.147461 91.054787 6516.530273 92.552002 10072.260742 95.049362 3059.592773 95.07972 2977.36084 95.085991 88921.796875 95.092163 2478.68042 102.055344 377304.78125 107.049454 522489.8125 114.091698 9515.40918 117.070213 12683.19043 119.073128 34988.402344 120.058807 3217.54126 120.065643 192925.515625 121.064796 44118.253906 130.049896 16737.802734 132.101822 51107.730469 137.060028 16769.714844 137.132263 43234.292969 144.042267 6595.976074 144.065445 873044.0625 144.089447 5901.687988 144.101501 13734.425781 145.049301 44539.386719 146.079208 4919.683594 147.082703 2446.644531 149.059387 36102.675781 151.075272 28935.824219 152.078735 23235.371094 153.080811 17301.480469 154.122711 4262.115723 162.047897 8571.294922 162.075912 1099104.5 162.111847 34132.421875 162.148178 2629.49292 168.175949 3221.57666 173.200943 22834.923828 174.196442 5592.600098 191.086472 2845.766113 193.101166 5994.873047 194.117355 3924.491211 208.112137 37012.476562 212.209961 5400.994141 212.228577 17324.808594 213.224701 12499.625 223.116394 2674.050293 230.221725 4119.40625 239.192871 3864.108154 251.185272 4167.066895 251.256622 18597.552734 268.114746 67137.523438 268.188446 7483.67334 268.224182 16547.564453 268.297791 2657.535889 END IONS BEGIN IONS TITLE=CCMSLIB00016353227 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-11-6-2-1-4-9(11)8-14-10(13(18)19)5-3-7-12(16)17/h1-2,4,6,10,14-15H,3,5,7-8H2,(H,16,17)(H,18,19) INCHIAUX=FITGMCVBVBFSOU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353227 SCANS=10200 54.95657 16318.853516 55.018921 18903.679688 71.98275 58305.96875 79.054527 18533.232422 81.209373 18624.476562 81.686401 18978.908203 90.977219 96052.203125 92.548431 42246.878906 92.554031 37781.277344 98.060417 1294043.25 98.06691 40822.019531 98.069931 26466.773438 99.044182 21431.140625 107.049423 3895059.0 116.070793 2053907.375 144.06543 4005383.5 145.049545 24292.712891 158.96376 83087.835938 162.047913 105914.867188 162.053284 81304.367188 162.075897 14751199.0 162.098221 95229.34375 162.103912 104496.4375 162.112106 35131.042969 204.301468 20360.244141 268.117462 1290391.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353228 PEPMASS=290.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-11-6-2-1-4-9(11)8-14-10(13(18)19)5-3-7-12(16)17/h1-2,4,6,10,14-15H,3,5,7-8H2,(H,16,17)(H,18,19) INCHIAUX=FITGMCVBVBFSOU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353228 SCANS=10201 53.4702 3614.667725 54.682529 3589.968018 63.270859 4114.725586 63.633881 3753.821289 65.170517 4417.250977 71.98288 9239.9375 86.01535 24893.910156 90.977127 362984.125 90.981903 6264.668945 102.035744 4423.062988 107.049339 8842.355469 111.726753 4251.38916 126.352432 4729.236328 129.031052 88487.234375 158.963898 285285.0 166.047302 1834837.25 166.08606 26081.115234 167.031357 16874.421875 184.024124 27051.671875 184.057846 3306994.75 184.111496 6896.085449 207.073639 24068.025391 207.95694 17153.466797 226.950882 63513.753906 267.503235 5385.891602 272.088623 15426.017578 272.127411 7997.776367 272.463745 5255.048828 290.099457 199885.71875 290.132751 8477.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016353229 PEPMASS=274.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccccc2O)ccc1O INCHI=InChI=1S/C16H19NO3/c1-20-16-10-12(6-7-15(16)19)8-9-17-11-13-4-2-3-5-14(13)18/h2-7,10,17-19H,8-9,11H2,1H3 INCHIAUX=CZXLCISKAWJRJY-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353229 SCANS=10202 55.638309 459784.34375 56.06908 486870.875 69.733398 507678.625 77.039162 769147.3125 79.054939 2374137.5 91.054588 4506082.5 92.551407 1702345.125 95.049698 1786630.75 107.034683 1069961.25 107.049431 220030064.0 107.064301 1259223.25 114.798958 643556.5 119.049263 8983834.0 131.048889 537622.125 133.064789 2492315.75 136.051727 1425707.5 137.059097 1201694.625 151.049896 2808716.5 151.055161 1638960.75 151.075211 414828416.0 151.100296 2829713.0 151.107605 1060624.875 163.075287 4290938.0 166.086227 1524805.875 168.1017 115345424.0 179.084152 682066.6875 181.083282 581038.125 194.157883 632633.125 197.0961 3943387.5 225.089951 3196969.75 257.11673 12891594.0 274.14328 92823904.0 283.316101 584909.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353230 PEPMASS=274.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccccc2O)ccc1O INCHI=InChI=1S/C16H19NO3/c1-20-16-10-12(6-7-15(16)19)8-9-17-11-13-4-2-3-5-14(13)18/h2-7,10,17-19H,8-9,11H2,1H3 INCHIAUX=CZXLCISKAWJRJY-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353230 SCANS=10203 51.0242 150067.5625 55.01889 118166.960938 58.40947 138341.265625 70.33873 131595.5625 76.121773 122590.210938 77.039139 167601.484375 79.054749 807504.375 91.05439 1271880.375 92.707481 146474.546875 95.049637 1013364.875 105.045509 148475.203125 107.034233 500480.84375 107.049408 77195888.0 107.064369 405129.96875 119.049187 2785048.75 123.079903 188215.15625 124.0755 318460.90625 126.506073 150761.84375 131.049072 326418.0625 133.064957 589939.4375 136.052032 427252.96875 136.075943 158053.765625 137.059708 396501.125 149.482635 161619.796875 151.020859 209069.53125 151.042572 441501.5 151.049973 1070011.5 151.055725 850350.0 151.075195 149737456.0 151.100677 826776.875 163.075104 1653714.5 166.086288 668766.4375 168.101685 49525016.0 168.140182 190092.359375 176.986862 163141.78125 179.085052 165004.796875 180.101425 214780.171875 181.085236 152589.125 194.99823 253025.453125 197.09613 1447591.75 225.091156 1305849.125 257.11676 5609387.0 274.14328 42185636.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353231 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCc2ccccc2O)cc1 INCHI=InChI=1S/C16H16N2O4/c19-14-4-2-1-3-12(14)9-17-13-7-5-11(6-8-13)16(22)18-10-15(20)21/h1-8,17,19H,9-10H2,(H,18,22)(H,20,21) INCHIAUX=LNJYJFMATSLYPL-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353231 SCANS=10204 56.520741 260393.125 57.071339 97895.023438 57.45998 95284.671875 58.428219 115059.195312 60.509159 96991.015625 61.298031 104756.195312 65.039207 128672.085938 72.909157 124720.421875 77.039978 185619.28125 79.054993 237711.328125 80.692642 139656.828125 92.050049 451326.625 92.552856 734168.375 93.412849 149954.09375 96.576073 123201.789062 101.76133 112914.976562 107.049393 15601991.0 110.060677 163803.3125 120.04451 78921320.0 120.062477 528426.5625 138.198822 127330.835938 195.076218 6754149.0 195.090439 82212.84375 226.039322 868494.5625 226.048492 500374.53125 226.085907 118624424.0 226.121567 648073.125 226.132431 927582.8125 269.694275 128337.140625 301.117859 137947.9375 313.679901 146122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353232 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccccc1O INCHI=InChI=1S/C18H18N2O4/c21-13-5-6-15-14(8-13)12(10-19-15)7-16(18(23)24)20-9-11-3-1-2-4-17(11)22/h1-6,8,10,16,19-22H,7,9H2,(H,23,24)/t16-/m0/s1 INCHIAUX=WVEZANYMYDPGFW-INIZCTEOSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353232 SCANS=10205 51.015469 42332.648438 54.959209 11955.713867 55.272442 10530.482422 64.819641 10839.422852 67.459717 12799.432617 73.280434 10900.182617 77.039726 16145.05957 79.05468 29753.515625 92.553284 22438.65625 95.049507 16793.962891 100.618637 14530.77832 107.049423 2655720.0 119.911613 14236.304688 134.059814 107133.570312 146.059891 387860.8125 148.075546 623777.1875 148.087631 18947.251953 158.060181 59464.460938 159.067291 69464.070312 160.07547 533658.6875 162.054718 2346039.25 172.0755 19076.427734 175.08638 306527.625 180.065353 102783.554688 186.05481 216157.625 203.981155 24618.652344 204.025406 110107.679688 204.034286 91218.664062 204.065323 18107634.0 204.105667 103900.054688 216.065094 73281.0 221.04747 35676.054688 221.091751 6201771.0 232.647247 15256.018555 233.091354 64530.992188 238.085266 18309.949219 250.086105 224209.578125 252.101013 17985.726562 264.102173 62796.699219 281.128418 20419.195312 292.096344 25568.294922 310.070923 30141.287109 310.106873 609795.25 327.133392 994542.0 329.355713 14903.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016353233 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccccc1O INCHI=InChI=1S/C18H18N2O4/c21-13-5-6-15-14(8-13)12(10-19-15)7-16(18(23)24)20-9-11-3-1-2-4-17(11)22/h1-6,8,10,16,19-22H,7,9H2,(H,23,24)/t16-/m0/s1 INCHIAUX=WVEZANYMYDPGFW-INIZCTEOSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353233 SCANS=10206 52.259361 1982.535034 65.850761 2222.314453 69.683273 2358.610352 74.025253 2034.778442 74.856644 2015.285889 79.207413 2595.375977 82.078522 2358.894775 92.548424 4277.475586 92.553978 4007.258057 107.049423 163789.046875 107.05545 2074.101807 107.174988 2596.881836 124.937531 171441.25 134.05957 9803.520508 142.947998 19349.048828 146.060074 23699.414062 148.075531 41446.160156 158.060486 3276.203125 159.067184 4567.196777 160.075775 31987.904297 162.054703 151134.265625 162.068588 4732.28418 166.08548 3178.052002 167.979492 62604.023438 175.086212 20921.822266 180.06546 7907.449707 185.990067 397951.78125 186.05426 13854.09375 204.002243 7309.578613 204.065308 1201681.5 204.104431 7825.531738 221.091797 390379.53125 233.091049 4338.053223 248.8797 2649.707031 250.086044 18438.001953 264.100739 3272.383545 308.985992 3054.718506 310.106781 37159.878906 327.133545 67978.9375 327.337524 6198.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016353234 PEPMASS=349.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccccc1O INCHI=InChI=1S/C18H18N2O4/c21-13-5-6-15-14(8-13)12(10-19-15)7-16(18(23)24)20-9-11-3-1-2-4-17(11)22/h1-6,8,10,16,19-22H,7,9H2,(H,23,24)/t16-/m0/s1 INCHIAUX=WVEZANYMYDPGFW-INIZCTEOSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353234 SCANS=10207 60.767181 27862.017578 60.769829 10587.50293 62.95615 10477.563477 66.571716 10107.803711 78.472702 10816.239258 86.014847 19543.246094 90.977127 25948.509766 92.54998 57233.445312 93.591812 9950.013672 96.00605 318973.5625 102.980263 10444.522461 129.031143 173257.625 143.742691 11486.900391 170.057495 13855.613281 198.052444 646178.5 202.047104 60601.558594 208.960007 12821.043945 226.047134 1173858.125 226.070419 18831.816406 243.021652 78557.625 243.033432 63177.582031 243.073654 12494022.0 243.125854 78099.664062 243.169479 20513.064453 261.084167 18204.962891 298.240448 13124.762695 311.11499 13648.004883 349.115234 424140.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353235 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCc1ccccc1O INCHI=InChI=1S/C13H19NO3/c15-12-7-4-3-6-11(12)10-14-9-5-1-2-8-13(16)17/h3-4,6-7,14-15H,1-2,5,8-10H2,(H,16,17) INCHIAUX=IPVIPPCOSANOSP-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353235 SCANS=10208 50.23344 46208.480469 58.6819 54729.195312 59.535141 54442.582031 69.070503 456177.21875 69.342171 51318.457031 72.393707 56555.304688 73.065483 85287.296875 77.039139 70842.507812 79.054916 371046.0625 95.049507 79265.570312 96.081207 411412.375 97.065247 320206.1875 101.327957 60132.136719 107.049393 29012192.0 107.064247 166389.625 107.068932 102046.59375 110.975853 63563.183594 114.09153 10228684.0 115.075523 1443156.5 131.138885 75997.117188 132.081024 345250.03125 132.085876 223541.625 132.101822 50211588.0 132.122498 304084.21875 238.14328 22559110.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353236 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCc1ccccc1O INCHI=InChI=1S/C13H19NO3/c15-12-7-4-3-6-11(12)10-14-9-5-1-2-8-13(16)17/h3-4,6-7,14-15H,1-2,5,8-10H2,(H,16,17) INCHIAUX=IPVIPPCOSANOSP-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353236 SCANS=10209 55.055248 52457.691406 59.53508 38844.121094 69.070587 397964.53125 73.065552 74323.289062 76.980362 29636.513672 77.03949 48228.921875 79.054787 387394.5 92.549942 43523.890625 95.049667 95366.523438 95.249458 34317.285156 96.081161 352188.53125 97.065262 273379.78125 97.306923 35950.195312 106.065514 37423.054688 107.034187 172961.140625 107.049461 24841946.0 107.06485 155820.046875 114.091583 8612889.0 115.0756 1489027.875 119.049294 46938.90625 129.867004 35374.597656 130.086151 113850.5625 131.117813 62197.164062 132.069031 61550.722656 132.081085 285005.0 132.08577 204475.203125 132.101898 42816320.0 132.122528 247494.921875 132.140671 72916.921875 151.075272 948846.0625 155.976776 35078.144531 238.092758 142097.78125 238.143448 19477172.0 238.182388 360861.0625 238.194641 77905.96875 248.772308 35108.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016353237 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-11(18)17-13(15(20)21)7-4-5-9-16-10-12-6-2-3-8-14(12)19/h2-3,6,8,13,16,19H,4-5,7,9-10H2,1H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=FYYUFROJJBWTNS-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353237 SCANS=10210 53.859371 11277.511719 55.229191 11438.21582 55.36795 12347.233398 56.050461 30019.841797 59.074211 12311.452148 60.045109 37868.632812 64.718102 15027.875 66.701714 12956.524414 69.806824 13092.43457 70.029381 34262.125 73.790024 15017.501953 74.024651 19312.283203 77.039429 23416.896484 79.054703 49273.671875 84.081322 1876547.75 84.085281 30301.185547 85.065247 66223.546875 85.333763 13721.589844 88.039879 308791.25 91.054626 114050.820312 92.550163 21385.457031 94.767174 13399.595703 101.107643 334045.40625 102.091858 20981.587891 103.054489 38640.097656 107.0494 5631656.5 107.064278 34838.605469 111.0924 13892.194336 112.075813 79335.671875 119.049156 432887.375 120.080887 2196218.0 120.087723 28645.957031 121.064934 167761.9375 126.091362 939772.0625 128.070633 29168.669922 128.10704 37602.941406 129.102203 8080817.0 129.122025 65141.570312 129.127716 24410.970703 130.065659 144763.484375 130.075684 17392.65625 130.086182 1489445.5 130.094101 21439.251953 131.048904 107058.578125 137.059601 76817.101562 144.101685 42728.324219 145.133392 116232.375 147.112625 1456601.125 147.124939 32643.068359 151.075485 115140.992188 153.089462 30822.630859 153.102097 763296.25 153.111771 13634.734375 154.086029 109823.179688 157.064331 23170.59375 163.075134 211328.15625 171.096558 14057.738281 171.112534 1575841.375 171.134171 22818.335938 172.075516 136729.1875 172.096512 1120794.875 172.112213 19754.0 175.086319 862573.5 176.069397 22064.724609 180.101669 2531511.0 182.059906 70272.414062 189.087372 173226.625 189.094681 112408.265625 189.123154 28329624.0 189.15062 168422.921875 189.158722 190746.328125 189.16893 75856.78125 189.189301 27007.980469 189.209473 22199.642578 190.086121 130986.65625 200.070374 810196.25 203.081512 36174.421875 204.137711 31927.488281 217.097137 206747.3125 218.081284 98195.578125 228.064941 67463.359375 235.1073 1700194.25 235.13147 39370.050781 239.768494 17820.148438 245.092056 155027.828125 260.064911 27725.964844 260.091125 422040.375 263.101654 65601.28125 263.174988 1424497.0 277.116943 138901.53125 295.131653 252890.90625 295.164703 5181286.5 295.197479 156748.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016353238 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C15H22N2O4/c1-11(18)17-13(15(20)21)7-4-5-9-16-10-12-6-2-3-8-14(12)19/h2-3,6,8,13,16,19H,4-5,7,9-10H2,1H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=FYYUFROJJBWTNS-ZDUSSCGKSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353238 SCANS=10211 56.050529 377045.6875 60.0452 376500.34375 70.029518 552541.875 74.024353 196642.0 77.03936 446678.34375 79.05481 771385.0 84.081329 27317192.0 85.065262 980121.25 88.039833 5632592.0 88.045219 282901.5 91.054649 1877513.125 92.553177 402545.65625 95.049591 354472.78125 101.107719 4096529.0 102.091637 210151.296875 102.174393 208050.171875 103.048759 176808.328125 103.054863 819467.5625 107.049423 74286096.0 107.06427 445772.3125 112.076157 1247091.625 120.080887 42663724.0 121.06485 2597050.5 126.091408 11154427.0 127.528236 188834.28125 128.070526 626497.4375 129.102219 109390544.0 129.12204 847334.875 130.065353 2428827.5 130.086197 18807362.0 131.048889 1738681.5 135.07991 220210.28125 144.080566 396318.90625 144.101288 359741.84375 147.092438 557929.0 147.100861 401160.46875 147.11264 18196468.0 147.125061 355204.15625 153.083725 233772.4375 153.089386 391680.78125 153.102097 11308378.0 154.085983 1748843.5 157.064117 421727.0 163.075134 3337052.25 166.691391 196590.078125 171.112518 22185594.0 172.075439 2522962.0 172.096542 14141094.0 175.08638 15188743.0 176.070297 254961.046875 180.101654 44546240.0 182.05986 869529.125 187.876007 232950.765625 189.087479 2445247.25 189.094849 1979385.375 189.123169 388737056.0 189.15065 1970159.625 189.158798 2647302.5 189.189423 352209.5625 190.085754 2383451.0 190.123032 237918.9375 200.051697 532261.1875 200.070358 15704555.0 200.089493 441746.34375 201.122391 269843.09375 203.081436 722419.8125 217.096909 3776700.25 218.081268 1910719.75 228.065857 1344390.5 235.107361 30709704.0 245.091858 2640211.0 246.072922 285780.625 253.152939 186899.515625 260.091156 7311943.5 263.102814 890270.0 277.117981 2331541.25 278.101501 206872.96875 295.095245 408274.8125 295.131134 3801098.25 295.164612 69249512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353239 PEPMASS=242.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCc1ccccc1O INCHI=InChI=1S/C16H19NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h2-10,13,17-18H,11-12H2,1H3 INCHIAUX=PDTBVIHJAGCJPH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353239 SCANS=10212 58.30788 1735.984619 66.034912 2091.110352 66.738937 1873.829102 74.37764 2241.46875 79.054832 2581.34375 91.054703 69210.015625 92.548233 5259.663574 92.554268 7958.976074 93.594467 2081.599609 97.448357 1949.160645 97.911453 2120.995361 101.777748 1919.691284 105.033386 2370.061035 105.069977 3327.174072 107.049408 436123.28125 119.08567 254973.609375 122.515503 2379.406982 131.085312 3220.631836 136.111938 411177.875 145.133423 30782.503906 175.323837 2126.287842 194.936676 2046.800781 202.717865 2024.296265 242.153488 309491.25 242.206802 3264.077148 242.247833 5287.307129 242.283875 50610.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016353240 PEPMASS=242.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCc1ccccc1O INCHI=InChI=1S/C16H19NO/c1-13(11-14-7-3-2-4-8-14)17-12-15-9-5-6-10-16(15)18/h2-10,13,17-18H,11-12H2,1H3 INCHIAUX=PDTBVIHJAGCJPH-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353240 SCANS=10213 50.01609 4168.075195 51.021759 3553.664551 51.024029 12100.882812 52.031601 3313.044189 53.039509 9073.306641 53.101559 2662.380371 60.53756 8963.625 63.023739 7702.665039 65.039383 7278.395508 69.07061 33229.75 75.026756 4618.194336 75.588448 3218.016846 77.038803 35573.40625 78.046852 3770.671387 79.05484 63158.953125 83.263023 3850.041504 84.087852 3612.308838 91.04303 8364.97168 91.054733 1380661.375 91.066292 7069.14209 92.549873 4842.632812 95.049507 33050.0 104.062202 9491.112305 105.045258 5868.530273 105.070221 14821.94043 107.017387 9674.769531 107.020592 3547.430908 107.030029 18785.144531 107.034103 46237.164062 107.037598 38882.929688 107.049477 7909022.0 107.064667 49720.636719 107.069153 19755.988281 107.072647 7218.217773 107.077568 9572.994141 107.082497 5188.777344 112.076103 4673.048828 114.091766 21475.107422 115.05442 3821.063721 117.070282 7165.322754 119.04866 13025.691406 119.057854 7448.827148 119.062973 12454.999023 119.067886 33862.609375 119.071716 23537.09375 119.085701 4845130.5 119.099907 26214.972656 119.103401 36862.753906 119.108833 12165.004883 119.118317 5043.890625 121.065002 12029.805664 124.075813 10733.894531 125.106552 3075.750488 131.085434 52269.058594 132.1017 25004.402344 134.096329 47338.632812 136.066299 7274.25 136.084152 14963.202148 136.090103 39625.792969 136.112015 6431359.0 136.129013 25644.056641 136.133881 41597.316406 136.151733 5169.856934 136.159286 3385.012451 144.508926 3395.710205 194.108185 3406.616211 197.095795 13170.305664 197.372665 3428.699951 203.211609 8890.088867 210.09465 11383.451172 215.068954 4137.837402 224.10791 4967.265625 224.143494 16586.21875 225.127579 38912.242188 242.086426 10509.931641 242.102875 22742.546875 242.153625 3397761.75 242.204895 85600.445312 242.249023 8129.266113 242.281372 23059.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016353241 PEPMASS=347.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-21-11-19-10-13(21)8-14(17(24)25)20-16(23)6-7-18-9-12-4-2-3-5-15(12)22/h2-5,10-11,14,18,22H,6-9H2,1H3,(H,20,23)(H,24,25)/t14-/m0/s1 INCHIAUX=VEHFXZKRZJNVFJ-AWEZNQCLSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353241 SCANS=10214 58.066071 5151.486816 59.06123 5881.441406 60.28125 36910.785156 63.660118 3333.025146 68.05056 9884.282227 71.982727 13291.697266 72.045151 9695.316406 73.350357 4350.063477 75.79454 3419.273926 79.054893 8266.383789 81.045868 8311.191406 82.053787 4074.100586 83.061157 9475.973633 85.018982 10142.84375 86.015388 21695.734375 89.071457 15581.4375 90.055351 5304.584473 90.977203 57069.070312 91.043007 3565.558594 91.938713 4158.433594 92.550903 8693.433594 95.060623 57188.074219 96.062813 4318.579102 96.068283 89726.148438 97.076393 47718.089844 107.049431 723850.8125 109.076271 936789.8125 110.071533 20340.689453 112.039513 13283.267578 112.087303 10589.389648 122.071251 6684.083496 124.079117 2863.527344 124.08696 214095.9375 125.071243 11909.586914 126.1026 618958.6875 133.076416 5150.125 135.05542 9466.302734 136.075577 32266.072266 136.086746 26375.427734 138.10231 5737.882324 141.327972 4326.160645 150.091858 5647.654297 150.102432 179094.9375 151.08638 10231.761719 152.081787 18412.464844 153.065643 403658.53125 154.097153 14513.039062 156.07634 26763.425781 158.963791 17143.570312 162.102524 9593.568359 166.097916 22545.884766 168.10144 5177.592285 168.113022 348294.1875 170.062286 10026.738281 170.092209 1729185.375 178.098694 6109.759766 179.113007 5684.253906 179.128967 182181.109375 180.078171 11305.077148 180.096771 7145.495117 180.112854 299059.5625 194.092285 124386.265625 195.124008 11424.763672 197.139511 650738.875 198.087387 16197.523438 206.092056 10090.25293 207.955597 20358.859375 210.086197 8809.105469 212.086243 5148.733398 212.102768 290952.9375 221.99118 5450.489746 223.118454 80991.726562 224.102676 705926.9375 241.033829 22203.556641 241.048981 21288.029297 241.063217 47384.019531 241.077942 143128.90625 241.089615 103885.375 241.12915 19666550.0 241.169968 105682.84375 241.18045 119864.546875 241.195404 46962.496094 241.209976 24906.886719 242.134247 12278.493164 253.128754 60637.832031 311.115082 15853.040039 347.171082 175523.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016353242 PEPMASS=347.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-21-11-19-10-13(21)8-14(17(24)25)20-16(23)6-7-18-9-12-4-2-3-5-15(12)22/h2-5,10-11,14,18,22H,6-9H2,1H3,(H,20,23)(H,24,25)/t14-/m0/s1 INCHIAUX=VEHFXZKRZJNVFJ-AWEZNQCLSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353242 SCANS=10215 53.742531 3328.134277 55.016739 5823.955566 55.019218 10567.262695 56.024792 4388.72168 56.173569 3269.45459 60.281368 6777.815918 60.68026 3840.862061 64.268623 4111.951172 82.05352 6760.729492 85.797203 4749.046875 92.548561 8522.607422 92.55452 11285.010742 94.584373 4143.397461 95.061272 4885.900391 100.112503 4931.216797 107.049408 290884.71875 110.063797 10844.773438 110.071533 276080.3125 111.055298 8001.614258 115.97982 4011.404053 121.03968 5047.200195 122.071426 51269.367188 136.065842 5101.460938 136.075623 68539.039062 138.066666 4122.566895 145.133041 8057.304688 146.071243 11044.349609 149.285568 4724.907227 152.06929 8492.24707 152.081696 239671.375 153.065628 45393.972656 164.061371 5520.666504 164.081726 368871.125 164.092773 4698.306152 170.092194 809710.5625 178.058716 5575.163574 180.059799 6108.146484 180.076553 215051.875 181.095856 4153.928711 181.108017 213982.890625 182.377869 4267.82959 192.076508 170831.125 194.092163 48733.164062 197.068161 5752.437988 203.138641 11050.548828 206.092224 46929.703125 209.103226 99546.210938 210.14537 5227.368652 212.102707 337111.65625 223.118729 20527.058594 224.102631 1951439.75 241.077759 24712.146484 241.087891 12724.429688 241.129074 3037029.25 241.179611 21558.339844 241.194717 8285.352539 253.12915 11559.503906 268.139038 4951.45166 269.144867 21633.335938 347.124542 10774.795898 347.170288 207222.484375 347.206177 12740.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016353243 PEPMASS=369.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C17H22N4O4/c1-21-11-19-10-13(21)8-14(17(24)25)20-16(23)6-7-18-9-12-4-2-3-5-15(12)22/h2-5,10-11,14,18,22H,6-9H2,1H3,(H,20,23)(H,24,25)/t14-/m0/s1 INCHIAUX=VEHFXZKRZJNVFJ-AWEZNQCLSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1460 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353243 SCANS=10216 54.069672 7091.82666 59.274769 7856.014648 59.67593 7233.280273 62.673229 9763.115234 65.776421 44083.082031 92.54969 9602.824219 105.042709 15973.186523 106.06562 46526.488281 107.068604 26598.134766 111.053017 30628.173828 112.037209 44859.679688 119.057793 10162.806641 120.977158 8666.461914 128.052582 17688.050781 129.030533 11075.931641 129.055908 13460.486328 135.063599 9802.737305 137.067856 16971.902344 146.068604 78661.453125 147.091461 15710.84375 151.085983 16085.201172 160.04216 38011.59375 161.045792 20340.726562 166.06134 9932.050781 167.042419 15248.042969 168.050034 23200.291016 171.763916 10214.393555 174.058594 38237.605469 175.047531 68610.640625 175.061096 16897.996094 175.086105 26209.875 176.089523 26474.128906 183.061218 10394.144531 189.068939 34588.960938 190.071777 20906.076172 191.088684 31614.710938 192.073883 175103.96875 192.089676 14868.792969 198.084579 31542.496094 199.087616 21982.78125 200.08902 32986.613281 217.086075 10685.829102 219.121414 91346.835938 234.0858 15152.523438 245.101227 22903.078125 246.084503 243726.390625 263.035889 42437.953125 263.053192 127266.34375 263.064667 119081.976562 263.111084 17983568.0 263.157532 87304.84375 263.169495 128746.117188 263.185913 44259.421875 263.218109 17002.898438 275.110748 12124.864258 280.118256 20512.146484 308.113129 65630.5 325.139801 89155.695312 369.153229 75035.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016353244 PEPMASS=401.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccccc1O INCHI=InChI=1S/C21H24N2O6/c1-29-21(28)17(11-14-7-3-2-4-8-14)23-20(27)16(12-19(25)26)22-13-15-9-5-6-10-18(15)24/h2-10,16-17,22,24H,11-13H2,1H3,(H,23,27)(H,25,26) INCHIAUX=FREAOTRCTRUEJA-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353244 SCANS=10217 50.389229 175595.734375 70.029427 1163814.375 73.780907 194993.28125 75.05146 181643.0 77.039284 187181.96875 79.054771 332942.3125 88.039833 4461748.5 91.05426 1050546.75 92.54863 365838.34375 92.55407 404843.53125 95.049728 259850.296875 96.944023 159953.234375 99.04744 250787.234375 103.055038 597149.1875 107.049438 19540510.0 117.445549 175547.09375 120.08091 38509104.0 121.064812 2282482.0 121.072739 255247.734375 130.064972 2149112.0 131.049179 1862406.625 147.092163 215247.15625 148.075912 213507.234375 163.075195 5285074.0 172.075409 2270095.25 175.08638 23595838.0 176.070038 292369.46875 180.101669 95018672.0 180.13446 720784.125 182.060181 1025627.9375 186.055298 268572.40625 189.10228 1666337.75 189.118927 325877.21875 190.08609 2828991.75 194.080643 1253340.0 200.070404 24466018.0 200.089828 490287.75 203.081116 1952947.0 217.075775 298256.15625 217.096954 7914197.0 218.080734 3433390.75 226.271606 199091.15625 228.065063 3175649.5 235.107361 84715392.0 242.080902 414381.375 245.091705 11243369.0 246.075562 826919.875 247.107742 740129.5625 249.122253 574419.6875 260.091339 25191106.0 263.102295 11003675.0 263.125122 172942.90625 274.079224 214936.015625 277.117859 26333944.0 278.10202 1617363.625 295.128326 108159744.0 295.196655 728673.6875 341.150421 516806.46875 401.168915 3173171.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353245 PEPMASS=401.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccccc1O INCHI=InChI=1S/C21H24N2O6/c1-29-21(28)17(11-14-7-3-2-4-8-14)23-20(27)16(12-19(25)26)22-13-15-9-5-6-10-18(15)24/h2-10,16-17,22,24H,11-13H2,1H3,(H,23,27)(H,25,26) INCHIAUX=FREAOTRCTRUEJA-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353245 SCANS=10218 70.029373 1141711.125 73.780838 283540.28125 88.039833 4565527.5 91.054733 1320776.375 92.552277 879775.0625 103.05484 408090.90625 107.049423 17837670.0 120.08091 36839632.0 121.064758 2562254.0 124.049072 226288.78125 129.10202 370835.53125 130.06517 1893127.375 131.04921 1721070.875 132.080215 265730.53125 144.080475 444171.6875 157.064835 348248.9375 163.075272 4662178.0 172.075058 2127082.5 175.086411 20113412.0 180.068756 647336.875 180.1017 86198536.0 182.059692 844573.5 189.103195 1666289.75 189.120728 1353694.125 190.085907 2677806.75 194.081375 1022434.25 194.24144 221081.125 200.070374 21056322.0 203.081345 1268081.875 217.096878 7290684.5 218.081192 3566787.0 228.06514 3223663.5 235.107407 76626272.0 242.0802 573275.9375 245.091766 10962295.0 246.07576 472648.9375 247.107529 614022.8125 249.123108 724662.875 260.09137 24253824.0 263.074402 453734.0 263.102203 9157517.0 277.117981 23868820.0 278.102783 1690267.0 295.128387 105257040.0 295.196747 711563.1875 341.146332 311534.75 401.168518 3648545.5 401.211609 370844.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016353246 PEPMASS=423.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccccc1O INCHI=InChI=1S/C21H24N2O6/c1-29-21(28)17(11-14-7-3-2-4-8-14)23-20(27)16(12-19(25)26)22-13-15-9-5-6-10-18(15)24/h2-10,16-17,22,24H,11-13H2,1H3,(H,23,27)(H,25,26) INCHIAUX=FREAOTRCTRUEJA-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353246 SCANS=10219 67.234207 2919.930176 71.133858 3819.226562 79.276772 5978.121094 92.55043 4624.429688 109.076286 8784.356445 110.021912 2623.196777 120.080467 3209.37793 120.940117 2724.514893 128.107101 3741.418945 129.03096 5819.029785 138.015854 4583.317383 142.159164 4404.76416 145.133301 10853.109375 148.255753 2483.335693 168.11264 4675.706055 169.796066 2515.525635 170.091965 9624.085938 181.120773 2866.641602 194.091476 3655.490234 202.083557 345385.53125 212.102432 27585.357422 224.10321 8830.597656 226.252411 17425.324219 240.778656 2947.004639 256.094543 9377.389648 286.142548 3677.814209 295.437622 2604.955322 299.10199 5143.081543 300.083862 12423.447266 300.159912 6008.513672 317.033356 11300.179688 317.050629 7597.84668 317.110168 1772464.75 317.171143 10497.261719 317.185791 14456.164062 320.171051 3274.477295 423.151245 41999.667969 423.33255 46685.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016353247 PEPMASS=333.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccccc1O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H20N4O4/c21-14-4-2-1-3-11(14)8-17-6-5-15(22)20-13(16(23)24)7-12-9-18-10-19-12/h1-4,9-10,13,17,21H,5-8H2,(H,18,19)(H,20,22)(H,23,24) INCHIAUX=LMJCRNHMMBOPKS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353247 SCANS=10220 52.521118 99789.1875 54.45483 108301.835938 55.01683 110141.710938 55.019112 230277.34375 56.77771 175310.109375 57.38353 118746.875 63.207169 97076.226562 66.908722 112980.976562 69.560822 115214.960938 79.054733 194116.5625 82.053673 211901.46875 83.060997 181300.75 90.055489 1608971.625 92.550972 575805.0625 92.556053 134216.828125 93.044983 175290.6875 95.055519 112400.429688 95.060623 674808.4375 107.049393 11188278.0 109.294487 114688.078125 110.07151 26374404.0 122.071297 2264980.5 129.208694 110503.765625 132.837982 112350.84375 136.075546 2863437.0 136.08548 139323.453125 138.06601 2833570.25 138.075058 78496.765625 146.071289 276819.59375 148.086624 109086.398438 152.069077 191248.65625 152.08168 6700405.5 154.060944 275764.59375 156.076584 30839076.0 164.08168 7066497.0 166.097961 233740.0 179.268784 117961.195312 180.059891 219580.765625 180.076462 9467816.0 180.093018 207717.578125 181.108032 9680802.0 182.0914 385797.46875 192.076477 2895628.0 196.096603 5430368.0 198.087158 6524136.5 209.103058 5763707.0 210.087021 41240060.0 212.355408 123417.929688 227.113449 95592000.0 227.160187 584582.875 239.113449 266662.0 325.38858 131808.703125 333.154999 10120089.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353248 PEPMASS=355.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccccc1O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H20N4O4/c21-14-4-2-1-3-11(14)8-17-6-5-15(22)20-13(16(23)24)7-12-9-18-10-19-12/h1-4,9-10,13,17,21H,5-8H2,(H,18,19)(H,20,22)(H,23,24) INCHIAUX=LMJCRNHMMBOPKS-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353248 SCANS=10221 52.121689 23459.332031 62.27264 90775.460938 62.275509 30596.353516 73.153183 30345.867188 86.055222 24812.9375 92.552223 128405.203125 110.07177 44412.425781 112.037132 6349220.5 123.818069 32293.048828 130.047638 39083.300781 132.053238 471557.09375 133.037155 43801.578125 160.027832 34316.730469 160.034531 32083.533203 160.047928 1427644.125 160.061707 26579.769531 178.042282 59620.765625 178.058411 1775956.75 178.074738 45163.898438 187.095779 47265.460938 203.090256 144575.3125 215.851288 28117.021484 218.078552 34030.363281 220.069611 51135.507812 231.084961 84053.585938 232.068878 1859119.75 248.982544 43389.996094 249.011856 61894.25 249.041641 226933.5625 249.053452 178866.90625 249.095383 38255968.0 249.149017 242945.578125 249.194748 52064.753906 273.0354 26241.798828 273.087585 31703.4375 308.424408 26242.787109 355.137146 205329.78125 372.16983 27841.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016353249 PEPMASS=282.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H19N3O4/c14-13(20)15-7-3-5-10(12(18)19)16-8-9-4-1-2-6-11(9)17/h1-2,4,6,10,16-17H,3,5,7-8H2,(H,18,19)(H3,14,15,20)/t10-/m0/s1 INCHIAUX=URGOXSXPKSAJKB-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353249 SCANS=10222 68.272842 2966.280029 70.065804 141426.53125 70.14946 3135.258545 79.054787 6051.317871 79.106117 3451.903809 87.0924 4141.151367 92.551071 12504.363281 97.07621 8595.767578 98.060829 3449.933105 107.049431 491436.75 113.071159 424066.5625 114.055153 64108.878906 115.086777 219077.46875 116.070839 84693.140625 119.478828 3752.983398 121.750229 3809.459229 124.075768 10191.623047 130.08667 10270.089844 130.097427 33755.472656 131.08139 9887.578125 133.097092 62853.460938 141.065582 36775.109375 142.026306 36163.164062 142.049606 16120.915039 144.064713 4054.501465 158.092514 26499.730469 159.048874 24277.931641 159.076279 4517807.5 159.097549 23583.408203 159.103882 30234.734375 159.127014 5851.717773 166.084351 4357.803711 176.071152 19293.689453 176.102814 2782093.75 176.128128 13091.491211 176.134781 22825.681641 207.506042 3810.024658 217.952911 5905.843262 221.127747 4847.402832 222.111572 8459.938477 235.961853 5518.086426 239.137924 21274.667969 264.195526 35403.273438 265.11792 285904.875 265.139282 7267.944824 282.144531 252604.59375 282.205109 5683.462402 END IONS BEGIN IONS TITLE=CCMSLIB00016353250 PEPMASS=282.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H19N3O4/c14-13(20)15-7-3-5-10(12(18)19)16-8-9-4-1-2-6-11(9)17/h1-2,4,6,10,16-17H,3,5,7-8H2,(H,18,19)(H3,14,15,20)/t10-/m0/s1 INCHIAUX=URGOXSXPKSAJKB-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353250 SCANS=10223 70.065742 22466.978516 90.977043 5104.243164 92.549728 2964.849609 92.555077 2580.746338 104.992958 3499.412109 107.0494 94514.179688 108.783524 2114.916016 113.071167 76328.0625 113.0793 3174.603027 114.054993 15366.083984 115.08683 36347.972656 116.070671 13622.486328 124.075218 3049.981445 130.097702 5475.48877 133.097198 8526.144531 141.065872 5979.858887 158.092392 5577.474609 159.076233 855004.1875 176.102768 510093.5 176.135101 3269.631592 180.101044 2400.356445 225.869293 2170.907715 233.08847 2313.841797 239.137665 5387.525879 243.344055 2124.157959 264.195374 24026.289062 265.118073 49787.492188 282.14447 54230.792969 282.200684 4189.464355 282.314606 2619.497803 END IONS BEGIN IONS TITLE=CCMSLIB00016353251 PEPMASS=304.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H19N3O4/c14-13(20)15-7-3-5-10(12(18)19)16-8-9-4-1-2-6-11(9)17/h1-2,4,6,10,16-17H,3,5,7-8H2,(H,18,19)(H3,14,15,20)/t10-/m0/s1 INCHIAUX=URGOXSXPKSAJKB-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353251 SCANS=10224 60.78685 35085.609375 74.422707 35840.269531 88.395203 47806.574219 92.047729 78424.625 92.54953 53093.367188 134.703262 46435.566406 137.068451 224871.1875 137.326904 43784.738281 138.052399 4170725.5 141.447983 49517.789062 153.050491 100665.210938 153.063293 4596565.5 155.078918 2046664.0 164.031296 155811.171875 179.383423 42255.890625 180.074341 426526.1875 181.058105 4979465.5 198.04631 358344.40625 198.084732 59059844.0 198.123306 369659.40625 198.166809 79239.203125 287.101257 56818.585938 304.12619 2000001.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353252 PEPMASS=290.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(Cc1ccccc1O)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C16H19NO4/c1-17(9-12-4-2-3-5-13(12)18)10-16(21)11-6-7-14(19)15(20)8-11/h2-8,16,18-21H,9-10H2,1H3 INCHIAUX=CHZORPDLAAUAOD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353252 SCANS=10225 53.981819 4286.364258 57.058102 6152.516113 59.499748 4391.762695 79.054947 8649.911133 92.550613 14816.025391 95.049301 5348.933594 101.251312 5577.688477 107.0494 1219294.75 108.103554 4776.549805 108.49044 4744.410156 119.049232 42648.835938 120.080757 19496.007812 120.183601 5142.881348 123.044243 21761.544922 130.899246 4770.48584 135.04422 57616.984375 137.060455 7473.129395 148.075943 28222.068359 150.091232 72417.382812 150.631317 5367.60791 151.062775 15342.165039 166.048691 14396.043945 166.057083 43518.476562 166.06282 36302.621094 166.086075 5741032.5 166.109421 28435.580078 166.115479 40312.277344 166.131531 8128.385742 178.086014 34023.558594 184.096756 153438.796875 229.085724 56141.125 272.067963 9947.411133 272.127686 1639022.125 283.841888 5718.374512 290.138062 867078.625 290.206421 10105.402344 296.901703 5270.813965 END IONS BEGIN IONS TITLE=CCMSLIB00016353253 PEPMASS=290.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(Cc1ccccc1O)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C16H19NO4/c1-17(9-12-4-2-3-5-13(12)18)10-16(21)11-6-7-14(19)15(20)8-11/h2-8,16,18-21H,9-10H2,1H3 INCHIAUX=CHZORPDLAAUAOD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353253 SCANS=10226 56.604321 1625.949951 60.634739 1840.762573 61.038021 1696.225952 86.096909 5427.716797 87.099983 2803.436523 91.766907 1940.205078 92.549789 2195.505371 107.049377 40435.035156 128.107239 12987.960938 129.110397 13397.765625 137.059525 2735.365234 145.133377 129545.054688 146.137085 116853.796875 151.07515 125144.273438 151.087692 4125.64502 166.085907 3135.1521 184.096558 65829.578125 195.080872 2577.841064 215.391769 2556.746582 255.100464 11322.514648 266.982758 2348.394043 273.111115 5751.40918 290.137604 15145.951172 290.284027 13869.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016353254 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O4/c14-11(13(18)19)6-5-10(16)8-15-7-9-3-1-2-4-12(9)17/h1-4,10-11,15-17H,5-8,14H2,(H,18,19)/t10?,11-/m0/s1 INCHIAUX=LCKYVMDZYYNGOW-DTIOYNMSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353254 SCANS=10227 55.055099 15566.767578 56.04808 7123.519043 56.050571 25043.169922 72.081497 8904.164062 74.024483 25377.335938 75.948776 6469.456055 79.054771 12316.800781 82.065666 278948.625 84.081177 39741.074219 90.976982 47936.003906 91.980713 8365.46582 92.550827 15427.488281 95.049477 12141.352539 99.0923 46663.171875 100.076042 452779.625 104.513718 6218.388672 107.049393 1471201.125 110.071442 62979.648438 117.102058 41152.136719 124.075577 9246.091797 127.086578 108839.445312 128.070587 3120024.0 128.090378 23767.923828 132.101532 37212.699219 144.039749 13392.72168 145.096985 2222432.75 146.069107 17789.492188 146.080994 564710.0625 146.092972 11386.392578 152.081787 27299.212891 156.076523 51031.984375 158.963257 16528.96875 161.018982 10212.251953 163.079544 31946.814453 163.107483 5006003.5 163.129349 22420.400391 163.13623 35741.636719 164.081802 7812.782227 180.076935 14402.941406 188.029358 34889.972656 189.013397 88782.953125 198.086502 43582.53125 206.039642 625967.3125 207.042236 9852.850586 210.087173 26257.835938 216.041321 10096.201172 228.021515 384146.8125 240.03775 12675.624023 241.285477 7934.306152 251.137573 34805.101562 269.148926 1715714.25 269.208038 10640.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016353255 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O4/c14-11(13(18)19)6-5-10(16)8-15-7-9-3-1-2-4-12(9)17/h1-4,10-11,15-17H,5-8,14H2,(H,18,19)/t10?,11-/m0/s1 INCHIAUX=LCKYVMDZYYNGOW-DTIOYNMSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353255 SCANS=10228 55.38924 1565.192261 62.528309 1702.719604 82.065773 15582.139648 89.966171 2047.585815 98.414513 2090.395508 99.091904 3770.260498 100.076073 31345.751953 107.043579 1709.680176 107.049393 88371.546875 107.056793 4312.70166 108.052567 2779.702393 116.070824 4138.949219 117.101761 2744.042969 124.086769 4584.219727 127.086777 4270.034668 128.070618 204349.25 128.080383 5447.190918 130.712143 1976.723389 144.065704 3505.770508 145.069916 2695.271973 145.097046 166731.375 146.081085 40713.121094 162.075851 12257.680664 163.079971 11136.140625 163.107498 380623.15625 179.783081 2041.490845 251.13652 2549.370117 251.201096 3212.746094 269.148895 119616.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016353256 PEPMASS=291.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O4/c14-11(13(18)19)6-5-10(16)8-15-7-9-3-1-2-4-12(9)17/h1-4,10-11,15-17H,5-8,14H2,(H,18,19)/t10?,11-/m0/s1 INCHIAUX=LCKYVMDZYYNGOW-DTIOYNMSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353256 SCANS=10229 52.357491 2450.158936 56.30788 2304.484863 71.982803 2283.353271 75.426666 2255.344727 78.610291 2369.29541 81.364799 2766.899658 86.015457 5050.657715 87.718727 2522.694824 90.977074 67281.101562 90.982841 3289.724854 91.98053 19378.972656 92.553032 13494.265625 92.981483 3105.130127 95.333893 2458.072266 101.938103 2577.128906 129.031067 35597.976562 139.76683 3000.574463 150.052872 5403.387207 154.083374 7042.187988 158.963898 38664.984375 159.967163 33725.617188 160.047852 3397.873291 160.967834 4750.82959 167.078873 424731.125 168.062881 48671.445312 178.058105 10677.783203 185.055252 26494.814453 185.089478 3773923.75 185.116119 16825.193359 185.1241 25222.8125 185.133926 9435.482422 185.153 3426.760986 208.105957 3244.224609 208.958954 4125.432129 226.952133 3245.077148 227.954926 9266.357422 228.021469 286857.25 229.023514 3854.699219 232.069595 5275.148438 273.119934 5338.847168 277.014709 8050.821777 291.130493 181158.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016353257 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O4/c14-7-10(16)5-6-11(13(18)19)15-8-9-3-1-2-4-12(9)17/h1-4,10-11,15-17H,5-8,14H2,(H,18,19)/t10?,11-/m0/s1 INCHIAUX=KHGNMKIBLHAXPP-DTIOYNMSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353257 SCANS=10230 55.055099 15566.767578 56.04808 7123.519043 56.050571 25043.169922 72.081497 8904.164062 74.024483 25377.335938 75.948776 6469.456055 79.054771 12316.800781 82.065666 278948.625 84.081177 39741.074219 90.976982 47936.003906 91.980713 8365.46582 92.550827 15427.488281 95.049477 12141.352539 99.0923 46663.171875 100.076042 452779.625 104.513718 6218.388672 107.049393 1471201.125 110.071442 62979.648438 117.102058 41152.136719 124.075577 9246.091797 127.086578 108839.445312 128.070587 3120024.0 128.090378 23767.923828 132.101532 37212.699219 144.039749 13392.72168 145.096985 2222432.75 146.069107 17789.492188 146.080994 564710.0625 146.092972 11386.392578 152.081787 27299.212891 156.076523 51031.984375 158.963257 16528.96875 161.018982 10212.251953 163.079544 31946.814453 163.107483 5006003.5 163.129349 22420.400391 163.13623 35741.636719 164.081802 7812.782227 180.076935 14402.941406 188.029358 34889.972656 189.013397 88782.953125 198.086502 43582.53125 206.039642 625967.3125 207.042236 9852.850586 210.087173 26257.835938 216.041321 10096.201172 228.021515 384146.8125 240.03775 12675.624023 241.285477 7934.306152 251.137573 34805.101562 269.148926 1715714.25 269.208038 10640.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016353258 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O4/c14-7-10(16)5-6-11(13(18)19)15-8-9-3-1-2-4-12(9)17/h1-4,10-11,15-17H,5-8,14H2,(H,18,19)/t10?,11-/m0/s1 INCHIAUX=KHGNMKIBLHAXPP-DTIOYNMSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353258 SCANS=10231 55.38924 1565.192261 62.528309 1702.719604 82.065773 15582.139648 89.966171 2047.585815 98.414513 2090.395508 99.091904 3770.260498 100.076073 31345.751953 107.043579 1709.680176 107.049393 88371.546875 107.056793 4312.70166 108.052567 2779.702393 116.070824 4138.949219 117.101761 2744.042969 124.086769 4584.219727 127.086777 4270.034668 128.070618 204349.25 128.080383 5447.190918 130.712143 1976.723389 144.065704 3505.770508 145.069916 2695.271973 145.097046 166731.375 146.081085 40713.121094 162.075851 12257.680664 163.079971 11136.140625 163.107498 380623.15625 179.783081 2041.490845 251.13652 2549.370117 251.201096 3212.746094 269.148895 119616.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016353259 PEPMASS=291.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Salicylaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C13H20N2O4/c14-7-10(16)5-6-11(13(18)19)15-8-9-3-1-2-4-12(9)17/h1-4,10-11,15-17H,5-8,14H2,(H,18,19)/t10?,11-/m0/s1 INCHIAUX=KHGNMKIBLHAXPP-DTIOYNMSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353259 SCANS=10232 52.357491 2450.158936 56.30788 2304.484863 71.982803 2283.353271 75.426666 2255.344727 78.610291 2369.29541 81.364799 2766.899658 86.015457 5050.657715 87.718727 2522.694824 90.977074 67281.101562 90.982841 3289.724854 91.98053 19378.972656 92.553032 13494.265625 92.981483 3105.130127 95.333893 2458.072266 101.938103 2577.128906 129.031067 35597.976562 139.76683 3000.574463 150.052872 5403.387207 154.083374 7042.187988 158.963898 38664.984375 159.967163 33725.617188 160.047852 3397.873291 160.967834 4750.82959 167.078873 424731.125 168.062881 48671.445312 178.058105 10677.783203 185.055252 26494.814453 185.089478 3773923.75 185.116119 16825.193359 185.1241 25222.8125 185.133926 9435.482422 185.153 3426.760986 208.105957 3244.224609 208.958954 4125.432129 226.952133 3245.077148 227.954926 9266.357422 228.021469 286857.25 229.023514 3854.699219 232.069595 5275.148438 273.119934 5338.847168 277.014709 8050.821777 291.130493 181158.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016353260 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccccc1O INCHI=InChI=1S/C14H22N2O2/c1-12(17)16-10-6-2-5-9-15-11-13-7-3-4-8-14(13)18/h3-4,7-8,15,18H,2,5-6,9-11H2,1H3,(H,16,17) INCHIAUX=PKVMODKTGMGUMU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353260 SCANS=10233 51.964581 713689.375 63.93354 569632.5 69.070808 678076.375 72.045097 4994492.5 79.054848 1231221.625 86.096947 33660596.0 86.101143 500140.3125 92.548073 1292228.125 92.554207 1821572.5 103.123558 1107195.125 107.0494 88176056.0 128.106979 115608736.0 131.138077 805094.875 145.109268 4897135.0 145.114914 2530788.0 145.133377 729312256.0 145.157028 4816532.0 145.163773 1687886.125 251.174942 140044528.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353261 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccccc1O INCHI=InChI=1S/C14H22N2O2/c1-12(17)16-10-6-2-5-9-15-11-13-7-3-4-8-14(13)18/h3-4,7-8,15,18H,2,5-6,9-11H2,1H3,(H,16,17) INCHIAUX=PKVMODKTGMGUMU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353261 SCANS=10234 50.945999 316691.53125 55.065311 369452.9375 60.045231 928283.0 66.85891 419016.4375 67.013847 442228.25 69.070534 1411607.25 72.04509 7187668.0 79.054848 1263594.25 86.096977 37563996.0 86.101257 481935.71875 89.47715 457304.5 92.552643 2713367.25 95.049767 932214.875 103.123161 1196612.25 107.049423 94918824.0 121.009651 437320.1875 128.087265 900035.0625 128.10701 132318208.0 145.089188 773934.9375 145.10936 4448389.5 145.1147 3592250.5 145.133408 748801280.0 145.152222 4687112.5 145.157104 5142473.5 145.183823 889794.625 251.174988 118352072.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353262 PEPMASS=273.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccccc1O INCHI=InChI=1S/C14H22N2O2/c1-12(17)16-10-6-2-5-9-15-11-13-7-3-4-8-14(13)18/h3-4,7-8,15,18H,2,5-6,9-11H2,1H3,(H,16,17) INCHIAUX=PKVMODKTGMGUMU-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353262 SCANS=10235 56.737068 1886.41687 57.1171 1625.320801 58.117458 2448.851074 66.174767 1953.15332 91.597954 2156.159912 92.001617 2320.505615 92.549423 5206.072266 92.554733 3690.7146 101.516113 2468.598145 167.069397 4318.592773 167.085938 14983.431641 167.11528 2632943.5 167.138016 11348.212891 167.145111 20506.123047 202.501831 2449.255127 209.086151 2427.037598 267.797089 2663.653076 273.217651 5997.744141 END IONS BEGIN IONS TITLE=CCMSLIB00016353263 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-8(14)18-7-10(12(16)17)13-6-9-4-2-3-5-11(9)15/h2-5,10,13,15H,6-7H2,1H3,(H,16,17)/t10-/m0/s1 INCHIAUX=XZRGFTNUSLGVQY-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353263 SCANS=10236 52.41655 35413.050781 53.64785 31051.419922 60.04517 457026.03125 60.1917 38808.628906 70.029472 50811.75 77.03907 46621.222656 79.054863 183318.0 84.044922 50794.167969 88.03981 7574576.5 89.533081 36599.441406 92.550598 153907.0 95.049294 107720.726562 102.055321 851835.3125 106.050133 6664140.0 107.049393 18086256.0 107.064247 111534.789062 130.049774 3831991.5 131.033737 1199906.125 148.028458 114416.585938 148.03569 233868.125 148.040909 156267.375 148.060211 36938504.0 148.084579 270263.5625 148.092926 96041.09375 148.097198 80987.335938 172.189621 48359.824219 238.353561 46249.632812 254.101837 1621051.375 254.128555 91425.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353264 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-8(14)18-7-10(12(16)17)13-6-9-4-2-3-5-11(9)15/h2-5,10,13,15H,6-7H2,1H3,(H,16,17)/t10-/m0/s1 INCHIAUX=XZRGFTNUSLGVQY-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353264 SCANS=10237 60.045212 25230.021484 70.029678 2709.145508 77.039413 3339.420166 77.341026 2699.216553 79.054901 12172.765625 84.044937 4463.34082 88.039841 470195.9375 91.054527 3667.19751 92.551849 9606.458008 95.049316 5152.002441 102.055321 57594.816406 105.070427 6605.48584 106.050179 402875.90625 107.049423 1127797.875 107.064369 7391.35791 110.147942 2667.656982 117.069489 5240.51416 119.94236 2714.52832 120.726311 2683.758301 130.049835 235519.359375 130.064056 3911.851318 131.033722 76042.585938 131.88031 2547.069824 148.021774 3920.306396 148.03566 14584.540039 148.040863 13242.749023 148.060257 2326619.25 148.079956 13172.195312 148.084824 17919.023438 148.091797 5768.283203 149.686813 3304.269287 156.102875 2691.570801 161.2854 2702.601074 162.0905 3637.876709 194.083008 2776.563721 196.926743 3061.912842 207.722198 2770.065674 208.097015 10101.629883 223.514771 2687.170654 254.101761 117055.484375 254.140884 3398.072266 254.18959 18166.640625 254.283371 5898.984863 END IONS BEGIN IONS TITLE=CCMSLIB00016353265 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-8(14)18-7-10(12(16)17)13-6-9-4-2-3-5-11(9)15/h2-5,10,13,15H,6-7H2,1H3,(H,16,17)/t10-/m0/s1 INCHIAUX=XZRGFTNUSLGVQY-JTQLQIEISA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1855 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353265 SCANS=10238 60.04517 6405.277832 62.922642 1563.832764 65.852257 1816.724365 69.410118 1895.399902 73.019081 1781.856689 73.24221 1912.73645 88.03981 114428.039062 88.045311 4425.274414 91.054939 5171.330566 92.548607 1950.618896 92.553421 3204.907959 102.055321 13093.935547 105.070297 7168.134277 106.024261 4101.76416 106.04451 1669.086548 106.05014 101517.890625 107.0494 273088.9375 110.421112 1997.427246 117.069946 68118.5625 130.049759 61252.792969 130.086548 1994.238403 131.033768 15183.724609 147.169022 2693.280273 148.060226 584772.75 148.08461 3530.306152 148.934738 8325.848633 151.075668 2551.390869 151.219955 2529.734619 164.92981 8342.070312 194.875092 2077.583496 207.971924 103737.5 215.098373 2321.312988 236.164673 4732.561035 246.304947 2042.09668 254.101196 24813.728516 254.191437 28390.269531 254.214188 4787.30957 254.247772 2914.90918 254.283615 5174.717285 END IONS BEGIN IONS TITLE=CCMSLIB00016353266 PEPMASS=256.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NCc1ccccc1O INCHI=InChI=1S/C17H21NO/c1-17(2,12-14-8-4-3-5-9-14)18-13-15-10-6-7-11-16(15)19/h3-11,18-19H,12-13H2,1-2H3 INCHIAUX=UWFGQRYVNFWXHB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353266 SCANS=10239 64.211304 3439.653809 66.411247 3063.853516 72.594147 3102.706787 75.684097 3177.422363 79.055054 4150.416016 86.096977 5648.603027 91.054703 220323.390625 92.551277 7985.589844 94.465309 3479.337891 105.033813 4970.168945 105.070183 34120.609375 107.049408 1700790.5 107.06427 11379.171875 107.536247 4392.219238 116.650261 4091.406738 117.069839 6234.729492 118.065147 43990.148438 118.073097 6240.314941 119.072853 19873.605469 119.085632 11356.367188 120.08091 4504.579102 121.06514 4184.445801 123.642319 3702.324951 124.075737 591818.75 128.106796 10310.041992 131.666702 3453.946533 132.080719 9236.688477 133.101059 265919.21875 134.096222 34427.0625 134.172424 3493.360596 142.06546 4535.437012 145.133347 75146.578125 146.136703 4946.756348 150.057709 3784.539551 150.127548 96864.328125 150.139465 6245.271484 181.100876 20922.361328 182.916367 4045.401855 191.085098 10178.177734 193.099915 3815.096436 205.089127 8723.519531 205.56604 4258.709961 218.096085 27259.287109 220.111694 100254.710938 227.448318 3613.73877 238.122223 272558.125 238.157898 44966.925781 256.136627 12786.521484 256.169128 670295.875 256.226013 12142.833008 256.299072 21482.021484 END IONS BEGIN IONS TITLE=CCMSLIB00016353267 PEPMASS=256.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NCc1ccccc1O INCHI=InChI=1S/C17H21NO/c1-17(2,12-14-8-4-3-5-9-14)18-13-15-10-6-7-11-16(15)19/h3-11,18-19H,12-13H2,1-2H3 INCHIAUX=UWFGQRYVNFWXHB-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353267 SCANS=10240 50.016048 2808.409668 51.02393 5114.555176 52.16008 2520.228027 53.039539 3499.379883 64.041344 4287.885254 64.096367 3140.118896 65.039268 3037.032227 69.070633 26878.662109 77.03894 17994.324219 79.05471 12694.537109 83.085999 9467.203125 91.054733 692537.1875 92.550636 21280.859375 95.049271 4715.405273 105.033752 8489.648438 105.044487 3158.946533 105.070213 55487.167969 107.034081 32450.941406 107.049454 5107716.0 107.0644 34678.261719 107.069077 15114.710938 107.08149 5343.702148 111.044083 4840.601074 114.091629 24225.892578 118.835793 3345.897461 119.085823 16639.560547 120.080406 3958.710938 121.065071 33102.878906 121.57048 3124.848877 124.051727 5353.954102 124.075783 1765811.625 124.094421 13045.070312 124.100273 5052.461426 126.091217 5627.134277 127.094307 4127.833984 128.106979 3318.841064 132.081223 3515.039062 132.101868 16405.107422 133.101105 787665.0625 134.096237 39365.195312 136.111969 20458.78125 145.101105 9701.454102 145.13356 4195.056641 146.137375 4990.961426 150.091125 11414.226562 150.12764 300944.1875 150.137146 5142.364746 161.096405 3783.001709 179.106644 4866.252441 181.121475 6541.575195 182.125259 11204.774414 200.136765 8537.899414 212.147552 7929.584473 217.227524 7226.427734 224.10672 4186.956055 229.160248 4504.95459 238.158356 8607.287109 238.184402 3321.753174 238.214615 5816.162109 239.12616 3930.690186 239.208755 4320.539551 256.16922 1865632.125 256.225464 303875.875 256.297913 13194.202148 END IONS BEGIN IONS TITLE=CCMSLIB00016353268 PEPMASS=244.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCC(O)c1ccccc1 INCHI=InChI=1S/C15H17NO2/c17-14-9-5-4-8-13(14)10-16-11-15(18)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2 INCHIAUX=DUOBTLZXSMLYCD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353268 SCANS=10241 50.015999 145276.0625 51.02393 169514.203125 59.607399 157924.921875 71.559143 173533.15625 74.004433 149249.859375 77.039551 511948.25 79.054779 862772.4375 86.107452 165165.796875 91.054413 856490.0 92.552994 286988.375 93.070534 288540.75 95.049454 362454.875 103.05452 892812.5625 107.049454 82116832.0 118.064728 198667.171875 119.049408 1115411.75 120.047401 328299.6875 120.062958 1380986.5 120.06678 936564.4375 120.080948 205024384.0 120.094887 1015190.875 120.099213 1348729.0 120.10923 388469.3125 120.11908 271345.75 122.33976 167912.90625 132.080811 632829.9375 137.115799 164563.4375 138.091248 37736468.0 197.096039 1991258.5 209.095901 766516.375 221.631104 192983.046875 226.122314 18425822.0 242.231064 179024.234375 244.132935 38104208.0 244.246872 356585.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353269 PEPMASS=244.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccccc1CNCC(O)c1ccccc1 INCHI=InChI=1S/C15H17NO2/c17-14-9-5-4-8-13(14)10-16-11-15(18)12-6-2-1-3-7-12/h1-9,15-18H,10-11H2 INCHIAUX=DUOBTLZXSMLYCD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353269 SCANS=10242 50.977798 22768.697266 64.570641 25099.417969 77.039284 68814.617188 79.054901 57131.613281 91.054787 51443.125 92.550941 40089.128906 93.070549 37977.910156 95.049561 50858.183594 97.208763 26057.171875 103.054871 82886.445312 107.049423 7494723.5 119.049103 62235.792969 119.579468 26935.693359 120.058189 41746.921875 120.080902 19182090.0 120.098846 122620.132812 122.128059 30772.951172 132.080902 86947.273438 138.091171 3661209.0 163.187744 31161.740234 197.095627 187332.375 209.094315 48100.964844 226.122284 1789984.75 226.145462 54390.226562 244.132828 3792870.75 244.226456 38407.78125 258.517365 30917.716797 END IONS BEGIN IONS TITLE=CCMSLIB00016353270 PEPMASS=248.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCc1ccccc1O INCHI=InChI=1S/C9H14NO5P/c11-9-4-2-1-3-8(9)7-10-5-6-15-16(12,13)14/h1-4,10-11H,5-7H2,(H2,12,13,14) INCHIAUX=FHQHOESDSHMYHD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353270 SCANS=10243 55.964481 2669.925049 69.480583 3090.893311 75.804077 3346.766113 77.039146 3785.586182 79.054916 6952.791016 80.97451 3647.105225 86.096878 4688.855957 92.550987 21207.982422 95.049606 7420.270508 103.123283 9722.802734 107.049423 879483.3125 107.064407 5592.927246 117.070343 3825.030762 124.086487 15947.515625 125.090813 10447.982422 129.997589 3507.703369 141.977554 4622.724609 141.990173 4959.947754 141.996689 7006.768555 142.003311 26415.429688 142.007782 21551.923828 142.026291 3487724.5 142.044678 21371.320312 142.049255 22339.71875 142.056 8079.78125 142.069122 4266.820312 142.083893 3147.577881 150.091232 517561.46875 154.026489 5646.314453 167.089493 7811.512695 193.094925 16318.092773 199.124496 10512.543945 209.164566 27781.248047 217.282135 3983.756348 218.190445 14220.311523 221.106506 118142.875 221.12825 6352.850098 239.116089 6115.650391 248.067795 403354.09375 248.116333 60302.667969 248.199173 6941.899902 248.236267 5853.391113 END IONS BEGIN IONS TITLE=CCMSLIB00016353271 PEPMASS=270.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCc1ccccc1O INCHI=InChI=1S/C9H14NO5P/c11-9-4-2-1-3-8(9)7-10-5-6-15-16(12,13)14/h1-4,10-11H,5-7H2,(H2,12,13,14) INCHIAUX=FHQHOESDSHMYHD-UHFFFAOYSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353271 SCANS=10244 56.34317 2946.324463 64.548813 2916.515869 90.977242 3661.824707 92.548859 9413.677734 92.554893 5549.916992 93.032013 3614.297363 107.049408 159489.90625 107.056717 7131.977539 120.94809 11792.244141 120.966217 1557289.0 120.984383 11109.152344 129.031052 109914.375 129.041077 3742.635742 138.976471 33204.867188 150.091232 458777.3125 161.99321 8389.626953 163.979614 21206.228516 164.008087 3020812.0 164.030228 12946.0 164.037048 20153.412109 164.262848 3873.796631 172.073074 44917.726562 178.452988 3755.912109 182.0186 47975.148438 205.034592 23191.113281 229.107269 3497.33374 262.466675 4002.651367 270.049042 40888.246094 270.122803 3901.175049 270.314667 23092.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016353272 PEPMASS=292.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCc1ccccc1O INCHI=InChI=1S/C10H14NO7P/c12-9-4-2-1-3-7(9)5-11-8(10(13)14)6-18-19(15,16)17/h1-4,8,11-12H,5-6H2,(H,13,14)(H2,15,16,17)/t8-/m0/s1 INCHIAUX=TVVUZZCHJYDWPX-QMMMGPOBSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353272 SCANS=10245 51.65361 4984.890137 53.231041 4073.935791 56.654339 5377.325684 66.427658 4994.515625 66.527657 5191.478516 70.029373 46979.789062 79.054741 23657.074219 83.977386 5425.577148 88.028526 30212.970703 88.03096 28322.708984 88.039833 5376342.0 88.051086 37895.3125 88.054131 12566.023438 92.552673 11592.897461 95.049294 9371.140625 98.985023 10952.168945 107.0494 2058806.25 126.26757 5998.414551 128.071671 7127.924316 130.311829 5733.797852 140.010376 44525.949219 162.243454 6126.304688 176.088333 6393.299316 177.055038 14122.599609 178.619095 7392.424316 185.951859 7760.787109 185.9814 53329.527344 185.989029 45873.914062 186.015976 8027388.0 186.04361 44424.5 186.050659 55645.984375 186.060257 18599.460938 186.069885 9560.578125 194.062607 8619.716797 194.081024 379874.4375 219.084213 10926.375 284.013489 6679.616699 292.057465 213744.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016353273 PEPMASS=314.039 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCc1ccccc1O INCHI=InChI=1S/C10H14NO7P/c12-9-4-2-1-3-7(9)5-11-8(10(13)14)6-18-19(15,16)17/h1-4,8,11-12H,5-6H2,(H,13,14)(H2,15,16,17)/t8-/m0/s1 INCHIAUX=TVVUZZCHJYDWPX-QMMMGPOBSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2865 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353273 SCANS=10246 53.69006 1788.009399 56.51627 1768.265503 58.809761 2082.576904 59.083111 1772.507568 67.768768 2049.812744 77.816727 2048.05957 79.127296 1791.077148 79.94352 1978.150513 85.777107 2179.185791 92.548424 2275.538818 92.553368 2568.787354 95.792427 2077.302734 105.724838 2006.686035 107.049606 14465.269531 110.014481 3074.764404 110.021591 47959.980469 110.466583 2015.021606 120.957153 3412.640137 120.966263 113756.101562 120.972519 1888.771851 120.975304 3096.618652 129.031158 48770.6875 138.976074 2546.028076 139.524323 2022.363892 194.081528 3172.760986 207.99794 301099.15625 216.062973 63325.390625 216.081085 2459.393799 233.718353 2546.111816 279.230743 3510.427246 297.278809 4149.339355 314.038483 9703.052734 314.339874 3970.684814 END IONS BEGIN IONS TITLE=CCMSLIB00016353274 PEPMASS=306.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H16NO7P/c1-7(19-20(16,17)18)10(11(14)15)12-6-8-4-2-3-5-9(8)13/h2-5,7,10,12-13H,6H2,1H3,(H,14,15)(H2,16,17,18)/t7-,10+/m1/s1 INCHIAUX=JWRHQOWRMUWZAE-XCBNKYQSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353274 SCANS=10247 50.007271 17963.5 51.266109 13413.303711 52.98151 13324.779297 56.050301 403221.8125 57.123589 14106.123047 65.658249 14639.780273 69.912781 14380.803711 73.700127 13930.05957 77.039383 16274.577148 84.045013 111612.773438 85.463463 15853.458984 88.466133 15081.663086 92.548767 36328.820312 92.554733 35534.589844 100.407722 16407.585938 102.041161 90660.171875 102.043961 52762.125 102.055313 13054834.0 102.060333 266617.625 102.066078 86080.5625 102.069389 94240.84375 102.073112 40886.515625 102.08168 23104.542969 107.049408 3143716.0 138.681412 16818.732422 154.026459 37056.261719 154.731354 18492.158203 199.992767 58845.328125 200.031601 8750248.0 200.069504 43527.855469 200.080978 29763.980469 208.096527 2559876.25 222.993149 16831.15625 306.073059 337815.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016353275 PEPMASS=328.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCc1ccccc1O)C(=O)O INCHI=InChI=1S/C11H16NO7P/c1-7(19-20(16,17)18)10(11(14)15)12-6-8-4-2-3-5-9(8)13/h2-5,7,10,12-13H,6H2,1H3,(H,14,15)(H2,16,17,18)/t7-,10+/m1/s1 INCHIAUX=JWRHQOWRMUWZAE-XCBNKYQSSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353275 SCANS=10248 72.786369 2044.091431 92.551041 7006.133301 95.085854 2667.843506 96.042282 6014.961914 102.055359 30503.96875 107.049454 39091.1875 108.052849 6456.922852 120.966217 207003.09375 120.97522 5282.859863 124.036949 408717.125 124.808609 2340.54834 128.143158 4198.033691 129.021317 4658.693848 129.031082 111353.734375 142.047958 5655.127441 148.657242 2533.48877 161.07959 2409.976562 162.054993 6100.367188 163.058273 6683.986328 192.616898 2461.363037 202.083176 4184.403809 204.065414 37580.710938 205.068832 66409.304688 208.096527 18161.300781 221.091354 16947.318359 222.013443 772454.25 222.095184 20926.746094 230.055038 6477.294434 230.078445 234183.609375 230.101822 6264.983887 231.173096 2417.364014 239.141098 2626.638916 253.103256 2979.919434 310.345947 5405.393066 311.110107 4489.914551 311.293549 4362.878418 328.054779 40919.878906 328.094818 4483.563477 328.136932 7734.86377 328.319366 15486.56543 328.357697 7195.980469 331.414764 2475.015137 END IONS BEGIN IONS TITLE=CCMSLIB00016353276 PEPMASS=368.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NCc1ccccc1O INCHI=InChI=1S/C16H18NO7P/c18-15-4-2-1-3-12(15)10-17-14(16(19)20)9-11-5-7-13(8-6-11)24-25(21,22)23/h1-8,14,17-18H,9-10H2,(H,19,20)(H2,21,22,23)/t14-/m0/s1 INCHIAUX=AAAIIIBNBXOKHO-AWEZNQCLSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353276 SCANS=10249 52.00153 1873.040405 53.478241 2110.625732 60.140781 1922.4646 67.164543 2160.333496 85.938103 2013.378174 92.55011 7151.711914 92.555367 2643.959473 96.175667 2129.064941 107.049423 83528.3125 111.044273 4799.842285 117.014862 2321.932861 118.065353 5693.59375 153.054367 5683.785645 168.067947 3186.254639 169.072021 2983.413086 199.014877 31474.412109 203.012146 3518.126221 204.101913 8034.294434 215.083771 2526.049561 216.041733 439726.21875 217.026398 5918.274902 227.00972 5389.67334 234.052643 8361.270508 245.020981 27591.072266 262.047058 298601.0 263.030853 5399.216797 273.096466 7304.325195 280.057556 56535.546875 368.089844 21165.181641 368.425354 4614.254395 374.85141 2619.764404 END IONS BEGIN IONS TITLE=CCMSLIB00016353277 PEPMASS=368.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Salicylaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NCc1ccccc1O INCHI=InChI=1S/C16H18NO7P/c18-15-4-2-1-3-12(15)10-17-14(16(19)20)9-11-5-7-13(8-6-11)24-25(21,22)23/h1-8,14,17-18H,9-10H2,(H,19,20)(H2,21,22,23)/t14-/m0/s1 INCHIAUX=AAAIIIBNBXOKHO-AWEZNQCLSA-N PUBMED=Salicylaldehyde_Amine_batch3_P3_A5.mzML:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353277 SCANS=10250 60.530842 2087.483398 64.253769 2158.324463 76.26609 2207.0625 91.05497 3085.723389 99.832108 2342.597412 107.0494 204057.0 111.04425 4353.03418 117.057793 3619.041992 118.065399 9828.289062 127.711647 2487.822021 127.981537 2676.784668 136.074753 5997.789551 137.476135 2321.08252 153.05423 8432.193359 159.085739 2492.37085 199.015228 77901.757812 201.977051 2873.546387 203.011032 5765.474121 206.55101 2603.641113 215.999023 6553.911133 216.041748 1053011.375 217.025589 22505.123047 222.113693 3065.404053 227.01059 14057.632812 234.052521 25321.917969 244.99527 3465.863281 245.020538 73923.632812 262.047058 743789.8125 263.031708 10300.310547 273.096466 3797.530273 280.057678 129335.945312 368.04361 5576.038086 368.087982 51433.375 368.134277 3431.463379 368.423645 8613.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016353278 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(CCCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C16H23NO4/c1-11(2)13-8-6-12(7-9-13)10-17-14(16(20)21)4-3-5-15(18)19/h6-9,11,14,17H,3-5,10H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=MPOHTKQWXCKPPA-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353278 SCANS=10251 52.666512 326613.09375 54.915241 369932.53125 70.950752 384035.65625 76.520844 412598.59375 87.825081 382281.84375 91.054733 1539135.75 92.551376 2025009.125 92.788918 476269.78125 99.051613 514932.84375 105.07019 10265698.0 107.062866 517290.40625 118.077538 456286.625 131.085648 953152.5 133.101212 215880608.0 133.121841 1145861.375 141.285645 396847.75 143.514374 479314.1875 187.092072 416347.46875 215.265808 484804.625 294.169617 11950480.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353279 PEPMASS=300.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccc(C(C)C)cc2)ccc1O INCHI=InChI=1S/C19H25NO2/c1-14(2)17-7-4-16(5-8-17)13-20-11-10-15-6-9-18(21)19(12-15)22-3/h4-9,12,14,20-21H,10-11,13H2,1-3H3 INCHIAUX=BMXKORPJTGMADB-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353279 SCANS=10252 55.24456 105710.46875 58.642731 106228.820312 59.198372 101988.171875 59.46505 85827.265625 60.118389 93535.640625 62.484859 100177.875 70.956703 136671.703125 90.813812 124301.820312 91.054733 556881.875 92.550331 400455.46875 105.063232 214317.1875 105.070267 3859572.25 108.011757 120001.140625 117.069931 271928.03125 118.077881 149090.46875 119.304848 117446.953125 120.081146 186576.625 131.085373 502757.59375 133.101196 73320728.0 133.122147 481125.1875 143.242538 123504.234375 145.101959 158813.296875 151.075272 3150385.5 161.946381 122398.578125 163.075287 417738.0625 166.086792 635661.375 173.280182 152892.59375 181.101242 689187.25 209.096283 1437351.0 226.098282 829523.9375 229.275269 138235.875 239.107468 208313.5625 241.103241 151573.078125 241.121948 7108307.5 241.14711 250298.65625 251.14357 300101.25 275.062561 123995.03125 283.168823 3199686.5 300.19577 7896607.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353280 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccc(C(=O)NCC(=O)O)cc2)cc1 INCHI=InChI=1S/C19H22N2O3/c1-13(2)15-5-3-14(4-6-15)11-20-17-9-7-16(8-10-17)19(24)21-12-18(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,21,24)(H,22,23) INCHIAUX=XZEKSBBQTUNXJY-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353280 SCANS=10253 51.13129 18891.492188 60.174389 22129.761719 63.033649 45910.574219 67.664192 21255.476562 73.407089 22969.613281 91.054916 25679.128906 92.547058 51542.101562 92.553192 217488.78125 102.094627 25410.822266 103.054604 23598.722656 104.153137 26955.277344 105.070107 302941.78125 117.070992 43558.203125 118.078049 28183.619141 120.044579 381371.71875 128.877518 23641.785156 131.085709 30787.580078 133.101166 7010403.0 138.213669 32932.625 144.532562 26506.902344 150.333359 24671.410156 219.458206 25960.580078 238.159378 65353.597656 242.708176 28714.988281 249.884689 27242.611328 252.083588 135558.0 252.094269 106634.835938 252.138031 20772922.0 252.181274 129849.039062 252.192108 152228.859375 252.208389 44029.914062 271.7854 30701.388672 327.206207 178237.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016353281 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccc(C(=O)NCC(=O)O)cc2)cc1 INCHI=InChI=1S/C19H22N2O3/c1-13(2)15-5-3-14(4-6-15)11-20-17-9-7-16(8-10-17)19(24)21-12-18(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,21,24)(H,22,23) INCHIAUX=XZEKSBBQTUNXJY-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353281 SCANS=10254 57.595852 12924.769531 60.958328 11188.770508 62.592751 11455.314453 63.03371 12178.586914 70.987701 9160.327148 72.753906 10753.342773 83.425827 12550.001953 90.072083 13612.883789 91.054878 16593.101562 92.547821 21967.265625 92.554062 56827.296875 105.070213 128265.109375 118.078323 17766.552734 120.044571 157086.515625 133.101181 2459149.5 134.104111 18143.566406 194.643845 13174.8125 252.083496 67033.078125 252.094208 40262.03125 252.138046 9195836.0 252.18129 62503.738281 252.192459 65523.605469 252.208206 27001.414062 323.664368 13096.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016353282 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2ccc(C(=O)NCC(=O)O)cc2)cc1 INCHI=InChI=1S/C19H22N2O3/c1-13(2)15-5-3-14(4-6-15)11-20-17-9-7-16(8-10-17)19(24)21-12-18(22)23/h3-10,13,20H,11-12H2,1-2H3,(H,21,24)(H,22,23) INCHIAUX=XZEKSBBQTUNXJY-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353282 SCANS=10255 54.221802 6437.466797 59.190571 6760.461426 60.265079 8606.016602 61.12442 9178.871094 63.033989 9479.691406 91.054893 14322.270508 92.550171 49783.699219 92.556328 17414.332031 105.070183 65718.726562 110.956299 9072.055664 117.070267 16860.828125 118.078537 11618.319336 120.044456 113275.890625 133.101181 1940357.5 134.104507 21641.189453 252.067673 17422.171875 252.083694 45809.59375 252.09436 37310.773438 252.138046 6935918.5 252.181442 44054.074219 252.192337 46730.320312 252.208267 19422.818359 252.587723 9607.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016353283 PEPMASS=353.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](Cc2c[nH]c3ccc(O)cc23)C(=O)O)cc1 INCHI=InChI=1S/C21H24N2O3/c1-13(2)15-5-3-14(4-6-15)11-22-20(21(25)26)9-16-12-23-19-8-7-17(24)10-18(16)19/h3-8,10,12-13,20,22-24H,9,11H2,1-2H3,(H,25,26)/t20-/m0/s1 INCHIAUX=IHPNAOCRDJJQEU-FQEVSTJZSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353283 SCANS=10256 50.400761 671859.1875 52.136269 553410.75 60.074039 677836.625 70.098122 668232.125 91.054939 1764950.0 92.551399 1201024.625 105.07029 16027605.0 118.078209 825388.3125 118.729919 750394.25 131.085495 1686517.25 133.101196 287592480.0 138.179276 818336.5625 146.060028 76897880.0 146.077026 1188355.125 148.075638 10165504.0 153.337814 805757.5 160.075592 1401824.0 162.054886 5041720.5 171.065933 854017.3125 172.074905 1294930.375 175.087082 2067569.5 176.071793 980684.875 188.072235 990404.5625 204.06546 19930904.0 216.065659 4658089.0 233.082489 6848730.5 234.067734 1145633.75 234.091034 22770092.0 236.106842 1591933.5 248.106201 1010801.6875 264.138153 3343383.0 276.112976 583955.5625 276.138031 31978488.0 276.167877 1740648.875 278.153687 2098005.5 280.16925 1785469.75 290.152893 10622069.0 292.80722 774027.1875 336.159027 79415184.0 352.340485 976725.375 353.18576 14204154.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353284 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCCCC(=O)O)cc1 INCHI=InChI=1S/C16H25NO2/c1-13(2)15-9-7-14(8-10-15)12-17-11-5-3-4-6-16(18)19/h7-10,13,17H,3-6,11-12H2,1-2H3,(H,18,19) INCHIAUX=XLSORBUGGRKXIB-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353284 SCANS=10257 50.708469 15350.050781 51.154331 18638.683594 52.50452 15018.859375 53.743 17069.056641 91.054787 71942.9375 92.550911 35167.550781 105.070168 450580.84375 105.561432 18562.291016 109.455917 20258.339844 112.075531 26336.884766 117.069817 30804.283203 130.086029 73224.523438 131.085495 83095.523438 133.080032 96311.96875 133.101135 12782571.0 133.122208 83362.703125 153.123535 20432.246094 217.285187 20287.265625 264.154846 48813.207031 264.195374 3061343.0 283.497437 19627.123047 END IONS BEGIN IONS TITLE=CCMSLIB00016353285 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCCCCC(=O)O)cc1 INCHI=InChI=1S/C16H25NO2/c1-13(2)15-9-7-14(8-10-15)12-17-11-5-3-4-6-16(18)19/h7-10,13,17H,3-6,11-12H2,1-2H3,(H,18,19) INCHIAUX=XLSORBUGGRKXIB-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353285 SCANS=10258 51.02393 35199.628906 53.039551 12714.757812 55.055092 18560.451172 56.264431 13299.706055 58.71804 12917.074219 61.64304 12336.105469 65.039581 22512.535156 66.047943 32300.398438 69.07058 20982.494141 70.620377 14368.255859 77.039337 24007.242188 79.055122 23399.265625 87.717216 12496.293945 91.054573 357107.59375 92.551857 76136.765625 93.070419 74623.953125 103.054352 28100.001953 105.070198 2613244.5 112.075783 121450.21875 115.054512 58621.828125 117.06987 112710.921875 118.077568 158592.609375 130.08638 218600.6875 131.085632 173799.859375 132.102066 46100.179688 132.358887 20476.992188 133.056839 52799.828125 133.061493 43077.808594 133.074066 160891.53125 133.079956 432768.75 133.084671 278813.5 133.101151 65217180.0 133.117599 373899.75 133.122238 351469.96875 133.14003 67677.140625 133.150146 27475.792969 133.849594 30983.738281 134.10434 67996.953125 245.996201 15173.324219 264.120514 35933.792969 264.137299 106594.765625 264.148621 80002.96875 264.195496 14077510.0 264.242157 71493.539062 264.253998 96112.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016353286 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C18H28N2O3/c1-13(2)16-9-7-15(8-10-16)12-19-11-5-4-6-17(18(22)23)20-14(3)21/h7-10,13,17,19H,4-6,11-12H2,1-3H3,(H,20,21)(H,22,23)/t17-/m0/s1 INCHIAUX=XXOAKPLDRSDUFE-KRWDZBQOSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353286 SCANS=10259 50.355701 269828.4375 50.665352 304604.15625 56.25629 272378.8125 58.21981 259393.40625 59.85379 294995.09375 62.545872 365815.59375 66.078568 306937.84375 68.932266 325171.8125 91.054688 1541426.75 92.549393 665904.5 92.555367 657006.8125 105.070267 12241531.0 113.053169 335250.34375 115.054672 494304.09375 117.07032 670069.125 118.077782 592907.4375 128.070724 3259318.75 131.085724 783123.8125 132.356262 390649.6875 133.074921 561981.875 133.079926 1733921.25 133.101196 258632224.0 133.122147 1727869.25 148.310593 330295.59375 170.081436 761142.8125 171.115295 360537.75 194.122818 389646.59375 216.174698 418750.4375 218.376495 352946.34375 288.892944 341640.53125 321.216949 101793640.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353287 PEPMASS=268.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C19H25N/c1-15(2)19-11-9-18(10-12-19)14-20-16(3)13-17-7-5-4-6-8-17/h4-12,15-16,20H,13-14H2,1-3H3 INCHIAUX=CXQSCPLKFPXLAY-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353287 SCANS=10260 57.62608 349577.25 66.349701 377307.90625 68.415894 376919.65625 90.175377 373851.375 91.054718 2680174.5 92.547989 946478.4375 92.554367 1386583.25 103.359787 416288.625 105.070267 14996017.0 117.070488 1198773.5 118.078003 799769.0625 119.085663 1107967.0 131.08577 2705080.25 133.068222 707062.25 133.079895 2231676.75 133.101212 333177952.0 133.12207 2397890.5 134.096558 3762107.25 165.088821 456458.625 209.13179 1111339.125 250.943909 488545.75 251.179916 756371.75 268.205811 52614552.0 286.859406 420624.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353288 PEPMASS=373.224 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C20H28N4O3/c1-14(2)16-6-4-15(5-7-16)11-21-9-8-19(25)23-18(20(26)27)10-17-12-22-13-24(17)3/h4-7,12-14,18,21H,8-11H2,1-3H3,(H,23,25)(H,26,27)/t18-/m0/s1 INCHIAUX=NTDAWWMWMLKWDQ-SFHVURJKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353288 SCANS=10261 53.21265 4381.396484 59.68668 4993.22168 67.310013 4746.643066 69.528847 4871.04834 91.054657 15537.177734 92.553719 6025.272461 105.07029 137821.328125 110.063721 11138.47168 110.071632 353290.25 110.077553 6356.371094 110.079407 8913.566406 111.055344 8256.870117 120.080902 23100.917969 121.039352 6051.91748 125.089058 4847.976074 126.091454 18312.523438 131.085205 13682.618164 132.101547 7998.595215 133.080795 11709.083984 133.101196 2091662.0 133.121872 12087.075195 135.067383 22131.09375 138.435135 5730.79834 143.117935 25207.138672 145.133102 6606.023438 150.079117 11713.019531 150.091293 284459.59375 151.075287 21779.3125 152.081772 490055.8125 152.091217 11095.649414 153.065903 53670.082031 153.078506 8535.019531 162.127716 33695.523438 164.081863 133601.28125 164.106613 11943.957031 166.097885 12786.692383 168.10144 9772.300781 169.105209 8014.454102 170.092285 656352.375 178.10231 5823.295898 180.076569 226120.140625 180.100342 6429.341797 192.076981 42760.371094 194.091553 55870.40625 206.092743 10138.689453 206.117279 11505.481445 212.102814 1083221.625 224.102814 431473.09375 241.129715 10644.629883 242.165863 48411.355469 254.164856 8255.21582 260.203613 5473.839844 273.628265 5881.228027 285.160217 8939.333984 286.311829 6453.763184 296.176575 31010.328125 302.186066 79404.125 313.202057 10944.276367 324.169647 7716.308594 326.041687 5450.358398 329.2341 12707.103516 336.76651 5363.800781 344.195282 8747.080078 355.201141 17223.361328 356.196014 155052.1875 373.223022 1217457.0 388.717773 6290.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016353289 PEPMASS=395.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCC(=O)N[C@@H](Cc2cncn2C)C(=O)O)cc1 INCHI=InChI=1S/C20H28N4O3/c1-14(2)16-6-4-15(5-7-16)11-21-9-8-19(25)23-18(20(26)27)10-17-12-22-13-24(17)3/h4-7,12-14,18,21H,8-11H2,1-3H3,(H,23,25)(H,26,27)/t18-/m0/s1 INCHIAUX=NTDAWWMWMLKWDQ-SFHVURJKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353289 SCANS=10262 57.07019 2080.095459 61.51173 2333.660156 71.982819 196682.84375 78.751923 2816.647949 79.373047 2331.437256 85.01416 3365.175781 85.019089 53621.398438 86.009987 5367.077637 86.015442 174761.078125 86.01973 2202.885986 90.729301 2082.469971 92.549896 5562.888672 102.159698 2531.859131 105.042763 2955.17627 106.393478 2791.629639 119.058388 2850.702393 133.101166 30520.322266 143.023895 40287.621094 144.020294 164512.65625 144.03183 6174.316406 148.043533 4535.808594 149.040054 4338.846191 152.943726 2492.448242 175.047867 7080.652344 180.076035 2582.189941 192.074203 64434.59375 207.091522 4057.580322 215.153717 3152.020996 226.119873 61545.144531 234.084671 30853.939453 234.83548 2794.772217 237.135742 14039.297852 241.169189 4902.930664 243.1474 5645.656738 244.130478 21914.083984 246.084198 17801.625 251.151382 6788.286133 264.097351 2743.597168 307.139923 4294.36377 316.953217 2929.915039 322.188354 6791.141602 332.180237 2848.068604 334.190521 3679.914551 351.216034 14429.931641 351.250885 2739.342773 366.19751 3580.38501 368.2099 5867.305664 395.205017 540477.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016353290 PEPMASS=427.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C24H30N2O5/c1-16(2)19-11-9-18(10-12-19)15-25-20(14-22(27)28)23(29)26-21(24(30)31-3)13-17-7-5-4-6-8-17/h4-12,16,20-21,25H,13-15H2,1-3H3,(H,26,29)(H,27,28) INCHIAUX=GKAHBHXBZYLJBG-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353290 SCANS=10263 73.556282 531457.4375 86.806793 613440.875 91.054703 3490707.25 92.549408 2717281.25 93.070374 1531989.625 105.07019 27342982.0 107.338074 596341.9375 110.603104 597774.625 115.053787 729339.5625 117.070137 1331533.0 118.077629 693904.5625 120.080917 1209613.5 131.085648 2881217.5 133.079926 3471114.5 133.101151 457052224.0 133.12175 2649854.0 173.385437 648958.0625 176.144241 778737.125 180.101852 2243519.25 189.10231 1672767.625 195.776764 744372.875 200.65538 695281.625 220.13269 5650145.0 235.107788 917951.25 249.122574 725427.75 252.173416 768544.0 260.092896 746159.25 277.116882 821803.75 312.194244 1690156.5 352.012115 694323.3125 352.60907 623560.75 367.201416 6065703.5 427.221985 21090998.0 427.291382 1810217.375 446.206421 646103.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016353291 PEPMASS=359.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCC(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1 INCHI=InChI=1S/C19H26N4O3/c1-13(2)15-5-3-14(4-6-15)10-20-8-7-18(24)23-17(19(25)26)9-16-11-21-12-22-16/h3-6,11-13,17,20H,7-10H2,1-2H3,(H,21,22)(H,23,24)(H,25,26) INCHIAUX=BMRYQZITOSOXTM-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353291 SCANS=10264 53.970551 354545.59375 54.30151 358130.96875 56.75378 414462.125 58.924179 406623.34375 59.667198 384541.375 76.025963 459016.1875 91.054878 2090831.0 92.553329 3565256.0 95.060806 890397.8125 105.070358 9593974.0 110.071587 41417792.0 110.079567 692814.0625 118.078072 885666.4375 130.864899 486094.78125 131.085449 1023700.6875 133.101135 150517952.0 133.121918 1024282.8125 138.066376 970636.8125 152.081787 21480488.0 156.066452 487017.03125 156.076691 34148340.0 162.127899 2423946.25 164.081406 5067197.5 180.076523 12815280.0 192.07692 1635127.75 198.07225 465361.03125 198.087143 39786704.0 210.070724 312453.0 210.087036 20286908.0 222.148621 21345404.0 225.530426 574487.5625 227.154984 692285.5 229.953781 535885.8125 231.881287 548136.25 242.164505 3760249.75 254.164093 680933.25 270.08963 488583.40625 288.170685 4715741.5 296.175781 1445323.25 313.203766 912765.4375 342.180725 6768261.0 359.207245 66782264.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353292 PEPMASS=308.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCCNC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C16H25N3O3/c1-11(2)13-7-5-12(6-8-13)10-19-14(15(20)21)4-3-9-18-16(17)22/h5-8,11,14,19H,3-4,9-10H2,1-2H3,(H,20,21)(H3,17,18,22)/t14-/m0/s1 INCHIAUX=AXANNPWSFWIHDI-AWEZNQCLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353292 SCANS=10265 51.023899 14079.039062 53.039581 11835.411133 55.055 9827.135742 58.76704 6743.905273 59.3293 6501.320801 60.328812 6711.825195 60.647339 7094.446289 61.66264 9666.816406 63.539139 6408.547852 65.039597 12489.193359 70.06588 316149.75 77.039291 24376.796875 79.055153 13215.37793 87.362038 9419.819336 90.046707 12412.795898 91.054688 224307.078125 91.060204 13273.167969 92.547882 16485.998047 92.554108 47757.5625 93.070297 58356.535156 103.054871 26719.478516 105.070236 1804205.125 113.071281 419794.1875 114.055138 109984.78125 114.091782 15555.307617 115.054451 39071.089844 115.087029 128558.710938 116.070869 216806.6875 117.069923 103282.71875 118.077499 91382.734375 128.107956 11964.594727 131.085587 157793.203125 132.101807 29279.210938 133.05722 34249.039062 133.061264 32048.283203 133.068146 52075.734375 133.079865 242307.171875 133.084717 225773.90625 133.101181 42370872.0 133.117676 213464.875 133.122192 273668.65625 133.134232 47824.144531 133.139938 40068.183594 133.14711 18347.980469 133.150055 13713.856445 134.103546 47282.890625 141.067093 15155.231445 145.13324 100107.453125 150.12767 586532.5625 159.076355 769530.125 164.071075 78806.039062 171.07579 42642.0 176.10347 30846.638672 202.159058 32948.390625 206.190643 12081.075195 219.185165 13224.207031 245.164825 33944.980469 247.180359 169730.328125 248.1642 208058.359375 262.190918 18436.048828 265.190826 467291.25 265.212555 7965.084473 290.185364 13545.302734 291.102539 22534.466797 291.169983 4143053.0 291.221741 20138.943359 291.235229 21847.150391 308.196503 2644050.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353293 PEPMASS=330.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCCNC(N)=O)C(=O)O)cc1 INCHI=InChI=1S/C16H25N3O3/c1-11(2)13-7-5-12(6-8-13)10-19-14(15(20)21)4-3-9-18-16(17)22/h5-8,11,14,19H,3-4,9-10H2,1-2H3,(H,20,21)(H3,17,18,22)/t14-/m0/s1 INCHIAUX=AXANNPWSFWIHDI-AWEZNQCLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353293 SCANS=10266 52.78706 12052.515625 69.04113 13421.71582 71.522034 14054.119141 75.996071 14858.428711 85.018944 28466.3125 86.01535 16479.123047 92.551643 91967.507812 124.807289 15672.397461 133.10112 145039.859375 138.05249 306313.0625 153.063416 462388.625 153.076141 20206.408203 169.048843 14918.702148 181.058517 85618.679688 194.568939 15589.65918 198.084167 33725.929688 233.156433 19297.523438 241.16835 23858.421875 243.18306 35387.453125 254.971237 18572.847656 269.161102 132528.15625 270.146057 75390.710938 284.173218 19187.318359 287.173004 234851.09375 312.168945 78569.03125 313.124298 9499.475586 313.151825 567553.3125 330.178467 2302974.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353294 PEPMASS=316.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN(C)CC(O)c2ccc(O)c(O)c2)cc1 INCHI=InChI=1S/C19H25NO3/c1-13(2)15-6-4-14(5-7-15)11-20(3)12-19(23)16-8-9-17(21)18(22)10-16/h4-10,13,19,21-23H,11-12H2,1-3H3 INCHIAUX=IPZUASPVXGLOEP-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353294 SCANS=10267 70.020126 4412.597656 74.060493 5537.651367 74.543251 5691.175293 78.953407 4020.833008 82.256271 4686.69043 82.521149 4170.501465 91.054817 28893.255859 92.55101 7647.688965 93.070297 5274.696289 102.091637 11699.174805 105.070251 193360.84375 117.070198 14843.644531 118.07785 6853.590332 123.044243 16683.708984 131.085419 24733.011719 133.074341 8247.167969 133.101196 3894235.5 133.12207 27411.476562 133.127701 8597.510742 134.10437 42713.820312 135.044205 15891.395508 135.108032 18798.767578 137.05954 9487.462891 146.060181 8038.772461 155.134705 6525.458008 162.128418 10056.480469 164.070557 26737.488281 166.086151 225652.265625 174.12793 5830.340332 176.143158 56337.339844 178.085953 19442.880859 182.079468 6501.505371 188.143448 12284.458008 211.074661 4758.260254 213.090881 18422.59375 216.124451 6070.062012 216.844437 5149.325684 225.090714 14185.612305 255.137344 66977.296875 267.137848 6102.09668 277.226959 13421.458008 298.179871 1309968.125 298.248138 6771.056152 314.238953 5550.414062 316.190247 370387.625 316.227844 7124.04541 END IONS BEGIN IONS TITLE=CCMSLIB00016353295 PEPMASS=295.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C16H26N2O3/c1-11(2)13-5-3-12(4-6-13)9-18-10-14(19)7-8-15(17)16(20)21/h3-6,11,14-15,18-19H,7-10,17H2,1-2H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=VEVCVSQAGMGXDQ-LOACHALJSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353295 SCANS=10268 50.216511 28307.023438 51.336269 27856.005859 82.066078 36984.488281 86.720787 31484.552734 90.976753 69445.257812 91.054977 104242.929688 92.551933 125580.921875 100.076157 88132.132812 105.070236 857111.6875 115.054581 41666.273438 117.070229 52893.777344 118.077728 51285.804688 123.635651 36552.5 127.591591 40359.421875 128.070511 195612.609375 131.08551 78823.210938 132.695786 34449.578125 133.101196 23338506.0 133.12175 142574.625 143.081848 166439.3125 144.065216 44121.855469 145.097473 45616.242188 146.081146 147190.359375 158.964005 53701.519531 249.196579 35141.5625 249.864609 38720.972656 260.164398 104347.90625 277.191193 406763.0625 295.201385 6382758.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353296 PEPMASS=317.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(O)CC[C@H](N)C(=O)O)cc1 INCHI=InChI=1S/C16H26N2O3/c1-11(2)13-5-3-12(4-6-13)9-18-10-14(19)7-8-15(17)16(20)21/h3-6,11,14-15,18-19H,7-10,17H2,1-2H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=VEVCVSQAGMGXDQ-LOACHALJSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353296 SCANS=10269 50.711571 16414.289062 52.990669 14830.658203 61.704281 17055.076172 63.711842 17366.291016 64.158043 17869.701172 92.548843 21527.888672 92.553726 33376.882812 100.768379 21137.130859 101.242363 18985.361328 105.30938 20892.701172 133.100891 152526.46875 150.052368 107749.679688 166.071213 86922.179688 167.079666 44723.683594 168.063034 236591.65625 171.559601 21831.183594 184.082764 29948.996094 192.024048 27696.328125 199.750793 22278.294922 253.167755 23966.326172 271.178345 78899.59375 273.193451 45401.296875 281.16214 45211.210938 282.146179 139341.703125 293.411987 23877.3125 299.172699 2844659.0 300.156555 73344.085938 317.183197 5778112.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353297 PEPMASS=295.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCC(O)CN)C(=O)O)cc1 INCHI=InChI=1S/C16H26N2O3/c1-11(2)13-5-3-12(4-6-13)10-18-15(16(20)21)8-7-14(19)9-17/h3-6,11,14-15,18-19H,7-10,17H2,1-2H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=YKYDDRBGMAFHML-LOACHALJSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353297 SCANS=10270 50.216511 28307.023438 51.336269 27856.005859 82.066078 36984.488281 86.720787 31484.552734 90.976753 69445.257812 91.054977 104242.929688 92.551933 125580.921875 100.076157 88132.132812 105.070236 857111.6875 115.054581 41666.273438 117.070229 52893.777344 118.077728 51285.804688 123.635651 36552.5 127.591591 40359.421875 128.070511 195612.609375 131.08551 78823.210938 132.695786 34449.578125 133.101196 23338506.0 133.12175 142574.625 143.081848 166439.3125 144.065216 44121.855469 145.097473 45616.242188 146.081146 147190.359375 158.964005 53701.519531 249.196579 35141.5625 249.864609 38720.972656 260.164398 104347.90625 277.191193 406763.0625 295.201385 6382758.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353298 PEPMASS=317.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_4-Isopropylbenzaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](CCC(O)CN)C(=O)O)cc1 INCHI=InChI=1S/C16H26N2O3/c1-11(2)13-5-3-12(4-6-13)10-18-15(16(20)21)8-7-14(19)9-17/h3-6,11,14-15,18-19H,7-10,17H2,1-2H3,(H,20,21)/t14?,15-/m0/s1 INCHIAUX=YKYDDRBGMAFHML-LOACHALJSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353298 SCANS=10271 50.711571 16414.289062 52.990669 14830.658203 61.704281 17055.076172 63.711842 17366.291016 64.158043 17869.701172 92.548843 21527.888672 92.553726 33376.882812 100.768379 21137.130859 101.242363 18985.361328 105.30938 20892.701172 133.100891 152526.46875 150.052368 107749.679688 166.071213 86922.179688 167.079666 44723.683594 168.063034 236591.65625 171.559601 21831.183594 184.082764 29948.996094 192.024048 27696.328125 199.750793 22278.294922 253.167755 23966.326172 271.178345 78899.59375 273.193451 45401.296875 281.16214 45211.210938 282.146179 139341.703125 293.411987 23877.3125 299.172699 2844659.0 300.156555 73344.085938 317.183197 5778112.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353299 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C17H28N2O/c1-14(2)17-9-7-16(8-10-17)13-18-11-5-4-6-12-19-15(3)20/h7-10,14,18H,4-6,11-13H2,1-3H3,(H,19,20) INCHIAUX=PHIRADMVWPNFAG-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353299 SCANS=10272 51.813389 86221.109375 52.278709 85642.945312 54.1012 92341.546875 62.936371 84722.40625 64.565903 95144.726562 65.423691 97608.984375 69.305878 179627.546875 71.582962 89743.109375 74.958519 97422.484375 77.039337 94597.890625 77.101646 90638.570312 79.403267 109046.421875 84.081367 928781.625 86.096977 165003.8125 90.104523 101331.945312 91.054451 963303.5 92.549187 252599.59375 93.070557 134533.953125 102.755768 108249.757812 105.059677 157410.484375 105.070236 7704841.0 105.075996 131969.21875 115.054962 155809.96875 117.070518 505654.875 118.0784 411441.90625 126.091423 2061933.375 128.10733 520602.8125 131.085724 645509.75 133.062714 196629.90625 133.080002 1190708.125 133.084885 987127.0625 133.101181 201399312.0 133.117783 1058527.125 133.122147 1357807.75 133.145569 221298.90625 134.104401 943757.875 145.133499 975447.0 218.189606 265400.84375 238.237228 124827.421875 266.311676 125644.085938 277.163879 752198.3125 277.176666 453341.34375 277.227173 90800808.0 277.277588 502651.65625 277.289917 713316.9375 277.308136 206290.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016353300 PEPMASS=299.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccc(C(C)C)cc1 INCHI=InChI=1S/C17H28N2O/c1-14(2)17-9-7-16(8-10-17)13-18-11-5-4-6-12-19-15(3)20/h7-10,14,18H,4-6,11-13H2,1-3H3,(H,19,20) INCHIAUX=PHIRADMVWPNFAG-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:500 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353300 SCANS=10273 52.373379 1655.908203 55.98246 1695.001465 56.35527 1592.743896 60.335178 1777.589478 86.097137 2216.95166 91.683487 1901.187866 95.701599 1916.685425 103.054939 1977.017944 105.070129 25944.789062 120.081192 2542.953857 121.065224 11771.678711 128.107132 5186.419922 130.065094 7018.350098 131.072891 2189.570557 133.101212 85743.9375 133.111298 4828.039551 134.104614 4006.059326 142.922195 2046.661255 144.080688 14683.321289 145.133698 19342.755859 149.058548 2190.034912 162.090912 4524.010742 168.026642 2293.311768 202.116455 1912.823853 241.122299 3260.540039 281.163879 6750.886719 299.175201 52503.214844 299.20932 45483.292969 299.243988 33063.332031 300.195374 4835.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016353301 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-10(2)13-6-4-12(5-7-13)8-16-14(15(18)19)9-20-11(3)17/h4-7,10,14,16H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1 INCHIAUX=ULFSBHGQEGNHQV-AWEZNQCLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353301 SCANS=10274 51.872372 100700.015625 60.75856 146643.421875 66.488327 125275.929688 67.250557 124941.625 67.568367 113598.859375 73.578934 105510.953125 80.732536 136994.21875 91.054672 1209199.625 92.553726 689379.4375 93.07019 265343.625 105.070213 7813366.5 115.054428 157972.921875 117.07029 217426.109375 118.077698 320075.09375 125.617561 120242.890625 131.085724 869966.8125 133.056244 158296.296875 133.080139 828164.3125 133.0849 768718.9375 133.101151 148452272.0 133.117859 772768.6875 133.122208 1058759.25 133.539185 152711.59375 134.104462 538322.9375 135.107849 378999.3125 136.110519 206359.140625 148.302292 166606.5625 152.277771 161383.515625 198.938263 134745.234375 280.154083 2457266.25 280.236847 628605.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353302 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccc(C(C)C)cc1)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-10(2)13-6-4-12(5-7-13)8-16-14(15(18)19)9-20-11(3)17/h4-7,10,14,16H,8-9H2,1-3H3,(H,18,19)/t14-/m0/s1 INCHIAUX=ULFSBHGQEGNHQV-AWEZNQCLSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353302 SCANS=10275 56.948021 241928.09375 58.3283 251655.390625 85.511398 302458.4375 91.054527 1765465.375 92.548691 797575.5625 92.554657 686499.8125 93.070251 352294.8125 101.483551 314326.90625 105.070213 12545760.0 117.070137 1015909.0 118.077904 673496.625 131.085571 1056417.0 131.153824 321029.0625 133.050827 387921.5 133.061768 495314.15625 133.079926 1827935.0 133.101166 251895888.0 133.122009 1617629.25 167.240372 313299.125 168.143951 318422.0625 276.156219 376094.65625 280.153931 4955888.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353303 PEPMASS=282.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C20H27N/c1-16(2)19-12-10-18(11-13-19)15-21-20(3,4)14-17-8-6-5-7-9-17/h5-13,16,21H,14-15H2,1-4H3 INCHIAUX=IJQJXIOKSFKQCF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:965 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353303 SCANS=10276 51.478458 4804.159668 53.32011 4517.4375 53.429901 4268.925781 63.132851 4460.427246 68.877571 4751.950195 91.05455 27279.117188 92.058327 12789.139648 92.551491 9820.889648 93.070534 7994.341309 103.054901 6178.641602 105.07019 228095.96875 105.07576 4090.94751 106.073502 88230.210938 107.077026 49334.128906 117.070023 15246.332031 118.07814 8076.557129 119.080269 5004.908203 130.389877 5589.909668 131.085693 20825.9375 133.101166 3760058.0 133.121964 25863.849609 134.104492 1831011.75 134.614334 5736.743164 135.086349 8655.288086 135.107834 1536726.75 142.240707 5548.294434 148.111725 21943.792969 151.075348 19310.136719 282.160034 104097.0625 282.221313 81098.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016353304 PEPMASS=282.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C20H27N/c1-16(2)19-12-10-18(11-13-19)15-21-20(3,4)14-17-8-6-5-7-9-17/h5-13,16,21H,14-15H2,1-4H3 INCHIAUX=IJQJXIOKSFKQCF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353304 SCANS=10277 55.589119 8185.176758 58.701721 7594.362793 91.054703 140609.375 92.551353 53265.355469 97.359268 9339.03125 105.07029 325929.59375 114.628906 11711.756836 115.054703 17888.716797 117.070358 9972.698242 118.078293 12175.166016 125.487053 9480.287109 129.88121 10056.207031 129.979218 9546.697266 131.085617 29831.921875 133.101227 7124396.0 133.122177 46973.605469 148.111954 133717.5625 150.127319 84425.429688 203.463654 11576.980469 282.221375 649188.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353305 PEPMASS=282.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNC(C)(C)Cc2ccccc2)cc1 INCHI=InChI=1S/C20H27N/c1-16(2)19-12-10-18(11-13-19)15-21-20(3,4)14-17-8-6-5-7-9-17/h5-13,16,21H,14-15H2,1-4H3 INCHIAUX=IJQJXIOKSFKQCF-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353305 SCANS=10278 50.135681 1822.338989 52.749229 1744.32373 90.977386 2698.648682 91.054626 11404.367188 92.55188 13966.973633 93.070007 2394.061035 98.894119 2047.405151 104.99234 3940.566895 105.070213 74595.875 115.054604 2763.068359 117.069702 4026.906738 117.987129 2575.377441 118.077881 3934.607422 131.085419 8336.901367 133.101166 1588001.25 133.122086 10093.4375 133.127701 3923.007568 134.104187 8943.758789 135.107849 4756.151855 148.111877 33716.550781 149.083649 3378.29541 150.127441 3798.390381 178.409424 2129.202148 190.16777 2309.790771 252.097092 11153.833984 282.108185 24709.167969 282.153564 9144.076172 282.221344 151128.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016353306 PEPMASS=270.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCC(O)c2ccccc2)cc1 INCHI=InChI=1S/C18H23NO/c1-14(2)16-10-8-15(9-11-16)12-19-13-18(20)17-6-4-3-5-7-17/h3-11,14,18-20H,12-13H2,1-2H3 INCHIAUX=ABAYPBNJVATNDZ-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353306 SCANS=10279 51.02393 48625.941406 58.911289 28415.859375 59.19923 25205.144531 77.039459 71999.96875 78.293266 34250.464844 79.054977 80334.851562 83.164543 28621.083984 88.217453 35821.640625 89.039482 57362.015625 91.054626 1464694.25 91.060158 70215.6875 92.553391 169587.109375 93.070374 281375.0625 95.049713 38604.558594 103.053909 177868.84375 105.055527 53996.125 105.070221 8724757.0 115.054169 203438.515625 117.069832 412150.0 118.065514 447233.21875 118.077553 440883.84375 119.050049 83627.296875 120.080963 7685753.0 131.085632 684885.8125 132.0811 188306.703125 132.363632 90427.78125 132.897919 48009.121094 133.044678 65562.921875 133.056473 203290.796875 133.061554 82250.921875 133.07399 428546.65625 133.080276 1008129.625 133.084824 923430.1875 133.101166 157613872.0 133.117645 648965.125 133.122452 928322.5 133.140213 155570.546875 133.15184 89463.328125 133.299713 53028.878906 133.845123 77374.328125 136.075256 520847.625 167.08609 223619.765625 179.085953 273186.46875 181.100967 820394.8125 193.100876 705630.375 210.129593 48072.191406 223.126358 87751.226562 223.147888 1521681.25 235.148315 261196.796875 252.120682 82914.765625 252.174408 11253601.0 270.124573 102371.132812 270.184906 12248144.0 281.365692 42683.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016353307 PEPMASS=274.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCOP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO4P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17-18(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=NLKXBHWFWFXHRK-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:2085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353307 SCANS=10280 51.861351 1553.338135 67.375023 1715.388062 78.932716 2171.394775 97.806328 1914.694336 105.070053 7235.750488 128.107101 2878.152588 133.101166 232156.125 142.026321 2301.272461 144.309814 2082.73584 172.9814 1992.238403 176.143265 25597.234375 235.180771 3120.41748 274.120544 17949.25 274.177979 2276.865234 274.273376 6154.82373 END IONS BEGIN IONS TITLE=CCMSLIB00016353308 PEPMASS=274.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCOP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO4P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17-18(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=NLKXBHWFWFXHRK-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353308 SCANS=10281 51.613998 2421.88623 53.049568 2289.087402 71.97876 6722.647461 71.982826 146048.15625 71.986053 2674.111816 85.014091 6182.70459 85.019096 95334.210938 86.015457 285177.15625 86.02095 6174.193359 91.054832 7368.741699 92.55159 15210.092773 105.070213 58926.246094 114.997887 3583.211182 117.070007 3678.741211 118.077667 3948.423828 131.086014 5393.387695 133.101196 1464022.125 133.128113 3818.981201 140.333099 2869.010254 142.026718 8175.210449 167.630951 3570.116455 176.14325 171924.734375 176.158829 5133.281738 219.026428 3393.48584 259.988007 3346.788086 272.716003 3518.980957 274.11972 149227.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016353309 PEPMASS=274.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCOP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO4P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17-18(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=NLKXBHWFWFXHRK-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353309 SCANS=10282 51.02467 1703.267212 66.304863 2172.876709 68.284309 2152.360107 71.982803 14292.438477 72.045151 5343.950684 84.045082 5693.03125 85.019089 9661.874023 86.015327 28919.042969 86.096992 15310.249023 91.054802 3189.456299 92.553169 10473.59668 96.965813 1950.966675 105.070251 47334.296875 110.329323 2115.166748 116.214363 2192.510498 128.107071 104719.320312 130.050079 7056.54248 131.085571 5126.856934 133.101196 1093435.875 142.026505 8845.791992 145.133514 28777.236328 169.132874 9359.362305 176.143326 127853.867188 176.159119 4144.281738 192.024261 2512.769287 238.153458 4590.278809 243.700531 2268.97168 243.764053 2714.986572 274.096649 2586.609131 274.119965 110673.953125 274.175507 104643.65625 274.20639 3918.931885 END IONS BEGIN IONS TITLE=CCMSLIB00016353310 PEPMASS=274.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCOP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO4P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17-18(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=NLKXBHWFWFXHRK-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353310 SCANS=10283 51.935421 1384.029175 65.13945 1870.352783 67.491814 2077.800293 68.928993 1971.907837 91.351334 1605.477417 92.551727 4457.534668 105.070396 13414.569336 112.094917 2409.34082 112.297089 1955.681274 128.107193 7205.043457 133.101196 374131.125 165.983582 2040.649658 176.14328 44586.074219 180.080292 2102.884766 214.508728 2159.429199 233.132187 2268.153809 274.120575 33958.90625 274.175995 6833.507812 274.273529 8125.751465 END IONS BEGIN IONS TITLE=CCMSLIB00016353311 PEPMASS=296.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNCCOP(=O)(O)O)cc1 INCHI=InChI=1S/C12H20NO4P/c1-10(2)12-5-3-11(4-6-12)9-13-7-8-17-18(14,15)16/h3-6,10,13H,7-9H2,1-2H3,(H2,14,15,16) INCHIAUX=NLKXBHWFWFXHRK-UHFFFAOYSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353311 SCANS=10284 60.166458 12049.666992 65.141472 11534.113281 65.986343 10146.705078 69.224243 9697.015625 69.944199 10704.397461 74.474953 12471.058594 78.835213 11515.920898 79.358833 10679.387695 80.568001 11974.574219 84.690697 11020.239258 92.552467 52886.953125 99.780273 12067.145508 104.668793 12438.288086 105.070007 42280.957031 120.966278 2247909.75 133.101151 2283952.0 134.104645 82305.53125 138.976364 50965.527344 157.93779 17482.748047 176.127136 27148.425781 176.143265 1253772.0 198.125214 1066082.125 216.135788 28365.742188 237.691116 12601.089844 259.520233 14067.765625 296.074921 11439.814453 296.101776 458251.21875 296.204987 25539.333984 302.854919 13790.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016353312 PEPMASS=318.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](COP(=O)(O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H20NO6P/c1-9(2)11-5-3-10(4-6-11)7-14-12(13(15)16)8-20-21(17,18)19/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=BILHHKNBFDZOIP-LBPRGKRZSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353312 SCANS=10285 52.729031 152796.328125 57.271919 167533.09375 58.17358 163875.109375 82.064552 181436.703125 85.455299 192170.953125 91.054764 819027.875 92.550537 853471.75 93.070801 191005.0 102.772278 197666.625 103.750702 175903.890625 105.070282 5874119.5 115.053833 220802.765625 117.070831 355653.125 118.078018 303941.65625 127.426392 211434.203125 131.085175 261313.53125 131.344635 186394.140625 133.080139 834730.375 133.0849 637679.6875 133.101212 140742608.0 133.122482 976978.75 185.571823 213142.515625 186.016861 397656.40625 210.002548 215191.3125 220.13295 4209955.5 241.396545 182843.796875 241.649658 199723.53125 318.109711 4276644.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353313 PEPMASS=340.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](COP(=O)(O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H20NO6P/c1-9(2)11-5-3-10(4-6-11)7-14-12(13(15)16)8-20-21(17,18)19/h3-6,9,12,14H,7-8H2,1-2H3,(H,15,16)(H2,17,18,19)/t12-/m0/s1 INCHIAUX=BILHHKNBFDZOIP-LBPRGKRZSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:2186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353313 SCANS=10286 53.476139 2068.619385 53.86784 2052.213623 55.991459 1701.708496 60.88644 1944.43689 61.912651 1902.848633 70.144974 1865.708252 70.619118 2070.218994 83.800072 2078.679932 105.070236 6191.394043 106.820976 2471.546387 113.359383 2158.997803 118.472794 2725.469727 120.966179 72418.242188 133.101166 159463.40625 134.104828 4057.954346 161.043304 2104.836182 198.126007 11618.276367 206.117371 4993.083984 207.997971 2811.685303 214.120255 6588.628418 216.135483 24294.623047 241.830353 2472.914551 242.089478 5274.20459 242.114822 141674.9375 340.093262 14118.217773 340.224762 3172.82959 END IONS BEGIN IONS TITLE=CCMSLIB00016353314 PEPMASS=332.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)cc1 INCHI=InChI=1S/C14H22NO6P/c1-9(2)12-6-4-11(5-7-12)8-15-13(14(16)17)10(3)21-22(18,19)20/h4-7,9-10,13,15H,8H2,1-3H3,(H,16,17)(H2,18,19,20)/t10-,13+/m1/s1 INCHIAUX=QIPRRWMIWVLJHU-MFKMUULPSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353314 SCANS=10287 50.885948 4228.231445 58.536732 4689.828613 60.118698 4309.98877 63.38588 4134.46582 69.238762 4619.898926 83.238678 4565.887695 91.054642 56888.410156 92.552322 8058.171387 93.070343 11009.630859 102.055443 94066.96875 105.070282 440937.09375 117.070297 19381.066406 118.07766 26091.986328 123.603752 5563.872559 126.040657 4666.005371 131.085266 42631.785156 133.074097 25016.773438 133.080185 60475.675781 133.0849 43451.808594 133.101242 8984428.0 133.122543 49491.15625 133.133499 8154.843262 133.139847 9886.606445 188.143539 17417.675781 200.031845 15886.492188 234.100006 7823.620117 234.148697 1305549.875 257.635956 5889.335938 332.125366 164736.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016353315 PEPMASS=332.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)cc1 INCHI=InChI=1S/C14H22NO6P/c1-9(2)12-6-4-11(5-7-12)8-15-13(14(16)17)10(3)21-22(18,19)20/h4-7,9-10,13,15H,8H2,1-3H3,(H,16,17)(H2,18,19,20)/t10-,13+/m1/s1 INCHIAUX=QIPRRWMIWVLJHU-MFKMUULPSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353315 SCANS=10288 71.320702 244621.40625 91.054657 925377.125 92.552109 715189.3125 102.055183 1378591.125 105.070236 8796089.0 117.070297 784309.0 118.077766 361340.90625 131.08551 787172.625 133.101166 186567584.0 133.12207 1249056.625 187.25264 283480.15625 188.14415 538099.125 200.032074 341266.90625 208.347366 301514.8125 234.148682 26274234.0 253.374634 268205.78125 332.125214 3855064.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353316 PEPMASS=354.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)cc1 INCHI=InChI=1S/C14H22NO6P/c1-9(2)12-6-4-11(5-7-12)8-15-13(14(16)17)10(3)21-22(18,19)20/h4-7,9-10,13,15H,8H2,1-3H3,(H,16,17)(H2,18,19,20)/t10-,13+/m1/s1 INCHIAUX=QIPRRWMIWVLJHU-MFKMUULPSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:2088 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353316 SCANS=10289 50.587921 5971.027832 51.125671 6413.335938 52.380718 6875.605957 60.615501 6197.953125 63.691219 7472.150879 64.032066 6531.527832 65.724403 6639.655762 73.02597 7107.655273 92.549889 13232.768555 105.070213 18507.623047 107.564194 7338.632812 110.231102 7364.498047 120.966301 194819.75 120.974602 7181.861816 124.037277 7660.54541 126.005386 8649.793945 133.101135 435566.09375 134.103958 22274.779297 151.368652 8026.765137 173.092896 14743.188477 190.158752 8533.416016 200.140442 68038.3125 212.140884 114134.046875 228.135574 58067.851562 230.151337 743854.0 234.14859 43275.277344 253.059921 15736.722656 256.130432 2373089.5 279.131256 8191.113281 285.404816 8208.262695 354.107452 264185.53125 374.607056 8696.467773 END IONS BEGIN IONS TITLE=CCMSLIB00016353317 PEPMASS=354.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)cc1 INCHI=InChI=1S/C14H22NO6P/c1-9(2)12-6-4-11(5-7-12)8-15-13(14(16)17)10(3)21-22(18,19)20/h4-7,9-10,13,15H,8H2,1-3H3,(H,16,17)(H2,18,19,20)/t10-,13+/m1/s1 INCHIAUX=QIPRRWMIWVLJHU-MFKMUULPSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:1584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353317 SCANS=10290 62.581291 8725.249023 64.03215 14676.1875 69.630753 7908.654297 70.881279 7580.737305 72.360832 8973.710938 74.71508 11566.586914 78.032028 17197.695312 90.977028 12186.128906 92.552116 46660.296875 99.944878 8377.091797 105.070107 33155.261719 120.957207 13912.099609 120.966278 487937.90625 124.036903 15213.038086 131.085785 9376.056641 133.101166 981521.1875 138.975784 15850.651367 173.094086 22161.953125 173.132446 9267.054688 200.14064 165804.328125 212.140564 278307.15625 212.160828 13281.317383 222.013992 27750.013672 228.135666 133254.921875 230.151352 1842522.75 234.148987 88211.171875 241.941406 10432.382812 253.059677 25379.03125 256.074432 42419.242188 256.087677 17538.822266 256.130493 5523682.5 256.186005 39347.054688 271.005524 10185.280273 274.140259 29263.925781 337.1604 14376.842773 354.107147 555628.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353318 PEPMASS=394.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_4-Isopropylbenzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CN[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C19H24NO6P/c1-13(2)16-7-3-15(4-8-16)12-20-18(19(21)22)11-14-5-9-17(10-6-14)26-27(23,24)25/h3-10,13,18,20H,11-12H2,1-2H3,(H,21,22)(H2,23,24,25)/t18-/m0/s1 INCHIAUX=QRBUZDQSHURMDQ-SFHVURJKSA-N PUBMED=4-Isopropylbenzaldehyde_Amine_Batch3_P7_C3.mzML:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353318 SCANS=10291 76.518204 2566.96582 91.05455 3851.799805 92.550697 15259.68457 93.07058 2788.539062 104.976128 2133.222168 105.070168 37292.726562 105.186562 2483.973389 117.774918 2392.477539 118.077988 3586.305664 131.08522 2719.828613 133.101135 582210.625 205.869232 2912.279297 274.992096 2803.915039 394.14328 7763.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016353319 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(C)(C)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-6(5-7(2)11)10-9(3,4)8(12)13/h6,10H,5H2,1-4H3,(H,12,13) INCHIAUX=GRPHTNDMNLJDPH-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353319 SCANS=10292 51.531471 1556.247437 57.31081 1328.105835 60.581161 1531.465332 68.056068 1484.819092 73.011452 49832.222656 73.397636 1666.310547 75.02681 2685.730957 84.081352 2527.972412 86.060669 1844.552612 87.04454 7249.033203 92.54924 1815.05481 92.554382 1807.598633 96.680298 1632.092896 96.796982 1714.17749 112.07605 46165.730469 128.07048 3317.015137 129.10228 32594.693359 130.086319 200191.765625 145.031738 77971.140625 146.026596 2999.621338 146.063187 1792.322266 159.341324 1855.453613 170.134689 3630.677002 188.074173 4372.677734 188.109528 7085.575195 188.127899 12402.241211 188.142624 3169.274902 188.183655 3985.984863 END IONS BEGIN IONS TITLE=CCMSLIB00016353320 PEPMASS=206.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CS)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-5(3-6(2)10)9-7(4-13)8(11)12/h5,7,9,13H,3-4H2,1-2H3,(H,11,12) INCHIAUX=GKOYRCGEMSKLQZ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353320 SCANS=10293 52.877419 1837.120483 55.018349 2059.645752 55.76815 2176.811523 58.066071 16049.800781 58.257259 1880.103638 58.995861 7985.375488 69.466164 2202.081299 71.982452 2803.942871 76.022346 19973.960938 79.488228 1987.915649 85.011162 21024.181641 86.258476 2144.36084 86.990463 20891.929688 96.509529 2824.404297 96.760941 2526.019043 99.027023 3530.681152 102.030724 4524.288574 102.037643 123415.664062 102.043297 1853.531494 105.000969 35907.105469 115.327477 2132.877441 116.052971 10450.59082 120.048149 11277.458984 131.016205 151676.03125 132.011749 2727.885498 145.032181 18992.119141 148.01799 11985.232422 148.042618 1424784.625 148.061493 4460.491699 148.067322 9758.018555 162.058243 107999.046875 167.115128 6793.449707 179.683716 2322.918945 188.074203 12716.200195 206.084503 31650.09375 206.126251 23818.820312 206.14621 14189.970703 212.343445 2462.045898 END IONS BEGIN IONS TITLE=CCMSLIB00016353321 PEPMASS=228.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NC(CS)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-5(3-6(2)10)9-7(4-13)8(11)12/h5,7,9,13H,3-4H2,1-2H3,(H,11,12) INCHIAUX=GKOYRCGEMSKLQZ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353321 SCANS=10294 60.889938 1488.065918 64.735283 1762.404663 67.276733 1751.778809 71.713081 1562.103271 82.552399 1662.919678 90.977249 1971.10376 97.076363 2229.929932 107.394676 1829.388672 144.009094 7546.390137 152.11763 2752.050293 170.024536 102623.601562 210.057449 2057.100342 228.065643 11297.602539 228.102692 3771.538818 228.170227 10178.569336 END IONS BEGIN IONS TITLE=CCMSLIB00016353322 PEPMASS=159.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCN INCHI=InChI=1S/C8H18N2O/c1-7(6-8(2)11)10-5-3-4-9/h7,10H,3-6,9H2,1-2H3 INCHIAUX=LHVRUHICNWBAGR-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353322 SCANS=10295 51.236198 1521.180176 55.055248 2652.490967 58.066021 2798.408203 59.061249 6809.697266 60.045181 3389.378906 62.22559 1770.60083 63.517681 1749.114014 72.045097 43390.878906 72.077812 3875.864014 72.081528 50040.734375 74.862061 1613.3302 75.027023 94045.101562 76.026367 21303.044922 76.030251 94135.125 76.553223 1863.76355 77.022781 29963.390625 81.070641 2281.121826 83.086082 5091.742188 85.076607 20782.392578 86.097168 3746.680176 92.053398 8305.037109 92.549622 5733.305176 93.0569 8229.592773 98.096916 27920.775391 99.092018 2148.396484 100.076202 8700.820312 100.105743 3738.488281 100.112503 156129.1875 100.119209 5080.183105 101.071274 17807.628906 114.075111 3484.135498 114.091599 655666.0 114.128067 3940.554199 117.102219 4807.129883 128.106979 3904.016357 128.965164 1862.757324 130.065308 2786.24585 131.117676 3059.090088 132.080841 14126.632812 141.138565 59842.949219 142.065353 2816.513184 142.122559 16460.916016 143.036957 20280.990234 159.091599 45079.648438 159.112869 9135.193359 159.149048 915429.8125 159.184357 4157.680176 160.063477 5030.900391 160.075348 2337.676758 161.376862 2127.071289 177.803024 2409.197754 END IONS BEGIN IONS TITLE=CCMSLIB00016353323 PEPMASS=159.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCN INCHI=InChI=1S/C8H18N2O/c1-7(6-8(2)11)10-5-3-4-9/h7,10H,3-6,9H2,1-2H3 INCHIAUX=LHVRUHICNWBAGR-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353323 SCANS=10296 50.021778 1292.373535 58.065788 1951.632568 72.045174 9921.523438 72.077904 2319.559814 72.08152 32127.748047 73.01107 5942.385742 75.2957 1516.995728 81.824959 1815.771729 86.096657 5788.822754 89.107727 5219.676758 92.550247 2541.220215 99.072472 1678.088867 99.092239 15110.791016 100.06958 2413.250244 100.076149 88399.078125 100.106377 2783.888672 100.11248 30069.832031 101.071457 2213.920898 103.094948 2220.653564 103.12323 5523.966797 114.091637 202181.921875 114.100487 2341.306885 114.10363 3672.280273 114.127724 11842.730469 117.102501 97788.273438 128.107147 2607.014893 131.109009 3632.386475 131.117996 50193.820312 141.101868 5153.936035 141.138412 3246.798828 143.036606 5998.119629 159.112579 22102.955078 159.148636 111576.570312 159.185013 7524.273926 160.063599 2101.117432 END IONS BEGIN IONS TITLE=CCMSLIB00016353324 PEPMASS=287.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CC(C)=O)C(=O)O)NC INCHI=InChI=1S/C13H26N4O3/c1-9(8-10(2)18)17-11(12(19)20)6-5-7-16-13(14-3)15-4/h9,11,17H,5-8H2,1-4H3,(H,19,20)(H2,14,15,16)/t9?,11-/m0/s1 INCHIAUX=TUXXBCAEGMKPIZ-UMJHXOGRSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353324 SCANS=10297 50.42638 2214.63208 67.421341 2030.430298 68.420883 2207.411377 70.065948 15955.625977 71.061111 5095.812012 72.081467 5482.331055 74.810509 1914.087891 75.823174 1852.366699 81.879128 2219.317139 88.087517 25686.025391 92.549362 4007.063965 97.076523 2302.929443 98.09687 162066.671875 102.091454 2168.906006 113.07122 2907.379395 114.091713 5370.819824 114.103508 2402.008789 115.123337 2895.211426 116.070839 13275.139648 131.117966 10251.541992 138.127563 13922.806641 139.086365 2128.797119 140.118057 70034.414062 141.101929 19140.392578 142.086197 79926.46875 142.133926 7402.787598 155.153763 2388.973877 156.113358 2249.883057 156.137665 3866.322998 158.092957 5087.462891 158.128632 75998.070312 158.153854 7769.686035 164.172806 2292.665283 180.148636 2872.467285 181.2966 2186.966797 184.108093 23067.720703 184.150223 3045.819336 185.17598 231669.171875 185.193253 5284.751953 186.123657 3510.565674 203.150177 223484.046875 225.207108 6626.275391 229.16571 84539.28125 269.239258 37953.0625 287.173401 3528.563477 287.207336 154229.78125 287.239624 4773.695801 END IONS BEGIN IONS TITLE=CCMSLIB00016353325 PEPMASS=287.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2,4-pentanedione (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CC(C)=O INCHI=InChI=1S/C13H26N4O3/c1-9(8-10(2)18)17(4)13(15-3)16-7-5-6-11(14)12(19)20/h9,11H,5-8,14H2,1-4H3,(H,15,16)(H,19,20)/t9?,11-/m0/s1 INCHIAUX=SFRBYZCMAGEKRO-UMJHXOGRSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353325 SCANS=10298 50.42638 2214.63208 67.421341 2030.430298 68.420883 2207.411377 70.065948 15955.625977 71.061111 5095.812012 72.081467 5482.331055 74.810509 1914.087891 75.823174 1852.366699 81.879128 2219.317139 88.087517 25686.025391 92.549362 4007.063965 97.076523 2302.929443 98.09687 162066.671875 102.091454 2168.906006 113.07122 2907.379395 114.091713 5370.819824 114.103508 2402.008789 115.123337 2895.211426 116.070839 13275.139648 131.117966 10251.541992 138.127563 13922.806641 139.086365 2128.797119 140.118057 70034.414062 141.101929 19140.392578 142.086197 79926.46875 142.133926 7402.787598 155.153763 2388.973877 156.113358 2249.883057 156.137665 3866.322998 158.092957 5087.462891 158.128632 75998.070312 158.153854 7769.686035 164.172806 2292.665283 180.148636 2872.467285 181.2966 2186.966797 184.108093 23067.720703 184.150223 3045.819336 185.17598 231669.171875 185.193253 5284.751953 186.123657 3510.565674 203.150177 223484.046875 225.207108 6626.275391 229.16571 84539.28125 269.239258 37953.0625 287.173401 3528.563477 287.207336 154229.78125 287.239624 4773.695801 END IONS BEGIN IONS TITLE=CCMSLIB00016353326 PEPMASS=335.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O6S/c1-7(5-8(2)16)14-9(12(18)19)3-4-11(17)15-10(6-22)13(20)21/h7,9-10,14,22H,3-6H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)/t7?,9-,10-/m0/s1 INCHIAUX=BECZKLVDCCIXRS-IVNRZZHDSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353326 SCANS=10299 50.50478 3064.359131 72.595444 3471.383789 76.022324 7661.443848 82.065666 46526.09375 82.383118 3976.087646 84.045021 407087.40625 84.049042 6618.288574 84.050262 8821.912109 86.060631 3499.218018 87.947456 3208.941406 88.912773 3274.737793 92.550339 28096.861328 102.037193 3959.141602 105.001053 6397.425781 110.05278 5552.366211 110.060387 114861.265625 112.075897 12994.296875 113.059898 12386.792969 122.027184 146751.140625 128.070679 181932.3125 128.080536 5874.686035 130.049942 113920.921875 130.122299 9669.139648 142.032059 42636.148438 144.047882 5587.964844 148.042572 76317.804688 156.065399 2121014.75 156.091721 10540.553711 168.101913 11844.141602 170.027145 6749.729492 172.042282 25960.703125 174.075653 20999.289062 186.112686 4908.342285 188.037537 131028.8125 190.053986 17956.291016 205.190674 6519.527344 213.068039 4056.482422 214.107544 9198.761719 215.085922 4153.927734 216.03212 13793.366211 231.079636 141471.078125 234.042877 341468.78125 259.074463 21351.326172 271.110809 11402.870117 277.085083 1481866.5 289.120422 10381.77832 305.492737 3519.653809 335.126617 124157.5625 335.255646 5732.307129 END IONS BEGIN IONS TITLE=CCMSLIB00016353327 PEPMASS=335.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O6S/c1-7(5-8(2)16)14-9(12(18)19)3-4-11(17)15-10(6-22)13(20)21/h7,9-10,14,22H,3-6H2,1-2H3,(H,15,17)(H,18,19)(H,20,21)/t7?,9-,10-/m0/s1 INCHIAUX=BECZKLVDCCIXRS-IVNRZZHDSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353327 SCANS=10300 52.489441 1642.512207 82.06559 2535.087891 82.123718 1857.378174 84.044998 15494.976562 92.550201 4092.769531 112.73143 2065.277344 122.026543 2399.46167 128.070801 3860.95166 130.049988 6185.522461 130.900635 2131.419678 151.982986 2769.689697 156.065292 27583.476562 224.195557 2492.724365 231.080444 2324.832764 232.026688 3128.266357 234.043518 2316.230225 241.030167 4455.283203 261.582214 2372.675293 276.077637 4250.290039 277.084839 6251.853027 283.104675 5917.513184 284.584167 4348.865723 306.105377 33668.644531 306.607178 7784.086914 307.041351 2638.147461 335.009277 2343.971436 END IONS BEGIN IONS TITLE=CCMSLIB00016353328 PEPMASS=220.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-6(5-7(2)11)10-8(3-4-14)9(12)13/h6,8,10,14H,3-5H2,1-2H3,(H,12,13)/t6?,8-/m0/s1 INCHIAUX=KNYDIKJMOSZSOX-XDKWHASVSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353328 SCANS=10301 56.04808 4721.495605 56.050331 29155.302734 57.298931 3628.005127 58.06599 17643.585938 69.070549 14286.505859 70.06601 17104.169922 73.011353 34607.078125 75.022751 8971.037109 75.027046 168451.015625 75.0308 2955.073975 76.341209 4699.848633 88.01722 7506.263672 88.022186 68032.507812 90.031937 6277.85791 90.037727 209136.078125 92.548012 9100.179688 92.554352 15446.533203 99.027 13059.355469 100.039742 58449.839844 102.055397 81177.757812 105.001137 5765.023438 116.053108 1157766.75 118.03244 31021.714844 119.016411 7646.628418 128.070847 17592.255859 131.016235 17189.126953 133.032013 20128.992188 134.026993 154900.8125 134.063232 67524.421875 144.036057 6470.935059 144.04776 241491.359375 145.032394 26136.642578 148.042557 9348.222656 152.117844 6007.860352 160.042603 88976.789062 162.022308 12859.538086 162.030243 37426.027344 162.035889 29809.753906 162.058243 4810260.0 162.080811 24539.978516 162.086288 32793.441406 162.094574 11459.511719 174.095047 33438.472656 176.073898 15827.450195 178.114883 29706.992188 180.857773 4737.958496 183.204559 4790.23291 202.088318 26163.021484 220.100052 502319.8125 220.161179 313174.0 225.362167 5168.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016353329 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O/c1-9(6-10(2)15)14(3)5-4-11-7-12-8-13-11/h7-9H,4-6H2,1-3H3,(H,12,13) INCHIAUX=GBVZSYQBMTWJRL-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353329 SCANS=10302 56.05048 7324.281738 60.172279 4993.639648 92.552422 10077.618164 97.076477 24854.572266 109.076332 675551.5625 109.081863 13260.143555 114.092148 6630.755371 123.06765 12801.629883 124.022942 6114.124512 124.075821 135418.984375 126.102669 500295.09375 126.110237 8194.883789 136.075729 9238.09668 150.038528 8219.19043 150.091248 91161.25 152.092407 24691.826172 152.098297 18047.064453 152.118118 4065415.75 152.143234 25696.705078 152.150482 8548.09082 188.970016 5391.754883 192.149628 311936.75 192.167847 9893.53418 210.095352 15182.890625 210.148651 94229.890625 210.162872 28407.949219 210.19455 28741.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016353330 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O/c1-9(6-10(2)15)14(3)5-4-11-7-12-8-13-11/h7-9H,4-6H2,1-3H3,(H,12,13) INCHIAUX=GBVZSYQBMTWJRL-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353330 SCANS=10303 69.070641 57774.21875 70.386589 8638.873047 85.362968 9737.526367 88.542831 8033.136719 92.050049 17782.011719 92.550339 22525.933594 92.555328 8997.149414 93.057899 21813.537109 97.076286 49265.566406 108.044746 17704.029297 109.052673 104990.671875 109.076363 222948.359375 122.060402 19538.990234 123.067993 285313.875 124.075798 3143680.0 126.10276 146369.21875 128.316055 8161.487305 131.495499 9429.47168 135.067627 18179.205078 136.075806 117871.984375 150.091293 2482302.5 151.094757 248090.46875 152.118088 1268650.875 163.09874 8977.289062 192.136444 287596.15625 210.096085 17926.671875 210.148605 2842775.0 210.183319 7746.302734 210.195908 120161.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016353331 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O/c1-9(6-10(2)15)14(3)5-4-11-7-12-8-13-11/h7-9H,4-6H2,1-3H3,(H,12,13) INCHIAUX=GBVZSYQBMTWJRL-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353331 SCANS=10304 53.311432 1498.555542 54.315399 1721.018555 60.131989 1892.16394 68.050362 2169.14624 69.070717 3611.588867 73.975616 2022.550171 75.023552 4971.019043 75.027023 328352.03125 83.060898 2771.238281 84.558289 2160.665527 89.680679 2323.162842 92.053421 120488.46875 92.08316 25054.970703 92.550697 5120.87207 96.078362 4770.910645 97.076538 10121.386719 108.081329 2275.439941 109.052338 9853.883789 109.07634 233742.359375 110.093643 30246.861328 114.091347 4817.801758 119.09375 37864.28125 122.060631 2393.870605 123.068024 14526.623047 124.066452 3836.048828 124.075813 158966.546875 124.083656 3089.635498 126.088943 3192.995117 126.102676 186825.34375 130.085617 2858.80835 136.075607 4608.282715 150.091339 106585.65625 151.094086 2744.827148 152.118134 1542526.75 152.128616 24046.128906 152.137741 17369.591797 152.143188 13395.360352 152.157898 3600.295898 166.133499 4043.132324 177.608627 2581.437744 192.150055 117027.03125 192.82283 2261.883301 210.114761 4543.163086 210.147141 135872.984375 210.192612 2470.941162 END IONS BEGIN IONS TITLE=CCMSLIB00016353332 PEPMASS=210.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O/c1-9(6-10(2)15)14(3)5-4-11-7-12-8-13-11/h7-9H,4-6H2,1-3H3,(H,12,13) INCHIAUX=GBVZSYQBMTWJRL-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353332 SCANS=10305 53.287521 6444.682129 55.684349 5274.310059 56.050579 10923.985352 56.910919 5923.461426 68.050148 6872.120605 83.428459 7250.159668 85.065483 8864.514648 92.54911 8999.086914 92.554131 9099.230469 97.076538 34658.09375 108.362091 6498.220215 109.076317 1237921.25 111.257683 7599.031738 114.091476 17394.455078 123.079948 8984.189453 124.076073 44418.648438 124.084183 6788.467773 126.102661 901264.625 149.106506 8211.164062 150.090866 22837.621094 152.092239 57259.816406 152.098267 25573.962891 152.118118 7841009.5 152.143509 51586.761719 168.355606 7094.412109 192.131439 13975.083008 192.149368 645647.0625 192.167526 16777.738281 210.161179 148098.5625 225.389618 8517.03125 228.22197 7618.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016353333 PEPMASS=254.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C12H19N3O3/c1-8(4-9(2)16)14-11(12(17)18)5-10-6-13-7-15(10)3/h6-8,11,14H,4-5H2,1-3H3,(H,17,18)/t8?,11-/m0/s1 INCHIAUX=AXILHVCQYNDDKT-LYNSQETBSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353333 SCANS=10306 56.050339 4233.953125 59.061298 2663.009766 64.634117 2282.499268 71.982903 3233.18335 76.913719 2375.763184 80.066887 2081.723145 83.060837 3932.705566 91.054443 3435.089111 94.065819 7543.603516 95.061127 6473.812012 96.068703 90297.40625 96.081306 3458.568848 97.076523 377424.78125 109.069962 1668.633545 109.076317 92049.039062 110.071671 16849.988281 111.091843 6434.190918 112.076027 4758.588867 114.091652 39169.160156 123.091797 93250.570312 124.079727 2163.98291 124.087051 153311.71875 125.071182 10698.349609 125.094856 55553.828125 126.095047 5997.57373 126.102676 327413.09375 141.065918 7578.942383 149.107224 24036.173828 150.102859 7801.400879 151.075409 34485.265625 151.086273 3934.087891 152.108597 1895.403687 152.118164 160997.875 153.06575 76644.75 153.102097 12279.25293 158.081451 11951.831055 170.092316 98316.664062 179.081909 7096.183105 190.643311 3453.052002 192.149658 7319.896973 196.093842 3155.325928 196.107971 221652.0 210.159943 324305.15625 236.139481 14620.476562 254.095627 3893.562012 254.149704 742059.25 254.222992 20947.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016353334 PEPMASS=176.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CC(C)=O INCHI=InChI=1S/C8H17NOS/c1-7(6-8(2)10)9-4-5-11-3/h7,9H,4-6H2,1-3H3 INCHIAUX=BSRKYVOSDXGSBZ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353334 SCANS=10307 50.19978 1274.128296 55.055111 1867.426636 56.37151 1631.979248 61.011471 3124.29126 75.027046 23477.095703 82.57299 1537.484741 87.026718 2795.544434 90.037483 4485.943848 92.05304 2353.548584 92.548813 2373.15625 92.553864 3311.939697 98.09668 3387.331787 102.037621 3388.475098 104.107643 3308.853516 115.057938 40777.964844 118.068626 15529.136719 119.016197 2419.271973 130.068024 3127.731201 131.052322 3023.388916 144.547134 2044.50061 158.09967 38758.75 159.083618 11580.311523 176.073822 6582.964844 176.094055 3789.10791 176.110245 193698.484375 176.141953 2474.684814 176.164307 20385.84375 187.987122 1879.076172 END IONS BEGIN IONS TITLE=CCMSLIB00016353335 PEPMASS=176.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CC(C)=O INCHI=InChI=1S/C8H17NOS/c1-7(6-8(2)10)9-4-5-11-3/h7,9H,4-6H2,1-3H3 INCHIAUX=BSRKYVOSDXGSBZ-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353335 SCANS=10308 55.082371 1878.711426 58.065922 11042.121094 58.995659 2921.015137 59.050049 15927.632812 59.06118 6309.155762 61.011539 4348.444336 69.070679 5977.876953 72.08149 7666.15625 73.011414 16648.050781 75.01828 6108.353027 75.027 1239808.875 75.036034 9374.356445 75.045937 2652.340088 76.076393 9575.966797 81.070259 2525.567139 83.911697 2227.680176 84.0812 2187.709473 88.076218 3423.92041 89.107773 10250.826172 90.037666 2493.162842 90.055542 7780.005371 90.092163 4959.554199 90.111343 8688.030273 92.551147 3823.423584 94.867172 2492.787598 98.096916 23760.410156 99.080856 2924.042236 101.060081 32300.996094 101.096786 5451.669922 102.085617 2571.958008 102.091667 63271.902344 102.098534 2584.52124 111.12133 2925.522949 115.057877 24119.871094 115.123466 4489.157227 116.070686 10955.222656 116.107201 30761.058594 116.12674 8712.34082 117.054558 5408.557617 118.06868 613818.875 119.117996 8892.388672 120.121353 13223.272461 130.122589 3817.840088 131.052719 3463.902832 134.060028 2663.799805 144.13826 37596.988281 158.099777 35888.957031 158.112579 3332.681152 158.118423 4044.691406 158.153702 16154.738281 159.047501 13048.94043 159.083328 5773.190918 176.072052 3601.787598 176.093719 4594.777832 176.110214 261712.390625 176.127792 50992.304688 176.141647 3121.107422 176.164368 382908.59375 176.182861 38814.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016353336 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCNC(C)=O INCHI=InChI=1S/C11H22N2O2/c1-9(8-10(2)14)12-6-4-5-7-13-11(3)15/h9,12H,4-8H2,1-3H3,(H,13,15) INCHIAUX=QELKFNFHCGWWAG-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353336 SCANS=10309 54.956211 15792.428711 71.913933 17963.25 72.045113 73605.21875 72.081398 72404.71875 77.291344 16353.06543 81.017647 16563.248047 92.552811 73120.570312 98.096863 770246.6875 106.731728 17690.683594 114.091621 1913790.75 114.097801 28113.65625 114.100082 37724.386719 115.123222 35615.226562 140.107391 19973.921875 157.106567 90300.257812 157.11203 62223.136719 157.133469 12671920.0 157.160126 93856.242188 215.175171 500513.78125 230.627945 21765.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016353337 PEPMASS=215.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCNC(C)=O INCHI=InChI=1S/C11H22N2O2/c1-9(8-10(2)14)12-6-4-5-7-13-11(3)15/h9,12H,4-8H2,1-3H3,(H,13,15) INCHIAUX=QELKFNFHCGWWAG-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353337 SCANS=10310 50.907372 4341.837402 51.63903 4373.459473 51.641411 4183.36084 66.543633 4641.297363 70.066093 15573.333008 72.045349 26230.517578 72.081772 24729.623047 75.027168 30164.064453 89.071671 7656.629395 92.053284 5266.195801 92.553589 8442.683594 98.090446 8895.581055 98.09687 215589.0625 100.482513 5210.237305 112.075333 7843.163574 114.084976 11569.342773 114.091614 626194.1875 114.128464 10741.09375 115.123466 8641.210938 129.102676 13898.398438 143.001846 6182.382812 153.138916 9316.213867 155.070099 27077.681641 155.117752 59278.222656 156.068161 7238.931152 157.091644 9136.410156 157.106384 36875.316406 157.113083 15165.682617 157.133484 3939482.0 157.160187 28222.787109 157.191986 6296.967285 171.149109 16123.530273 173.129471 9315.588867 179.070175 7738.049805 197.164368 41719.4375 215.138931 28223.328125 215.175079 339442.75 215.210846 37403.390625 216.159729 6213.402832 233.139069 5688.768066 END IONS BEGIN IONS TITLE=CCMSLIB00016353338 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCO INCHI=InChI=1S/C8H17NO2/c1-7(6-8(2)11)9-4-3-5-10/h7,9-10H,3-6H2,1-2H3 INCHIAUX=MNUKHQPSYHPBFE-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353338 SCANS=10311 56.050308 112178.078125 58.066021 4049847.25 58.06842 59280.609375 84.081429 1056579.25 86.877457 88034.828125 91.309898 82154.085938 92.551468 174293.65625 93.908546 83019.367188 95.060753 105834.976562 101.107628 124274.390625 102.010857 81838.601562 102.07766 386189.0625 102.080933 184052.28125 102.091766 55527848.0 102.105682 410039.90625 104.735832 78337.382812 131.036575 160266.453125 143.037064 4311761.0 143.048447 177787.390625 160.063599 1638206.125 160.133118 3886897.5 160.146576 136425.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016353339 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-8(7-9(2)12)11-6-4-3-5-10/h8,11H,3-7,10H2,1-2H3 INCHIAUX=PGDRDJUJDGDLNN-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353339 SCANS=10312 70.065811 5942.165039 70.250793 3389.901123 70.517967 3573.515869 72.081543 1181711.625 72.089699 7227.558594 81.590553 3489.726807 89.107964 11354.782227 90.97728 36934.421875 92.54892 12006.477539 92.555138 9523.887695 98.096916 856919.625 102.09182 28389.302734 104.992683 38621.242188 112.11216 3855.315674 114.091469 9164.388672 115.111427 6581.077148 115.123283 416722.625 115.135147 5754.027344 116.945534 3718.078369 120.607849 3985.60376 149.065659 4009.430908 155.032852 4189.439941 155.154312 44494.4375 156.138306 143637.921875 156.149002 3575.952637 173.16478 240105.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016353340 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-8(7-9(2)12)11-6-4-3-5-10/h8,11H,3-7,10H2,1-2H3 INCHIAUX=PGDRDJUJDGDLNN-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353340 SCANS=10313 51.647259 1711.665771 57.21104 1433.412598 57.95573 1416.610229 65.550919 1559.382935 70.065773 2061.495117 72.045433 1642.349365 72.08152 342111.03125 78.968651 1518.116333 84.044952 1706.084839 87.402603 1587.907837 90.977211 29291.951172 92.552727 5011.404785 96.137543 1834.108643 98.096863 239945.828125 100.112373 4767.285645 102.091843 8970.027344 104.985649 2871.123535 104.99263 39795.15625 104.99939 2489.43335 112.112762 1955.931885 114.091522 18068.259766 114.1278 2699.203125 115.123192 119449.914062 115.135101 2302.998291 128.107269 3396.396973 128.143143 2445.631104 131.117752 16078.49707 145.133545 1931.187744 155.128769 12567.904297 155.154419 13598.217773 156.138138 37403.582031 171.166168 3561.673096 173.108002 2078.657715 173.128342 6072.698242 173.164734 90030.046875 173.177917 2407.182129 175.964874 2025.536865 187.194366 1685.01416 191.299454 1882.029175 END IONS BEGIN IONS TITLE=CCMSLIB00016353341 PEPMASS=173.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)NCCCCN INCHI=InChI=1S/C9H20N2O/c1-8(7-9(2)12)11-6-4-3-5-10/h8,11H,3-7,10H2,1-2H3 INCHIAUX=PGDRDJUJDGDLNN-UHFFFAOYSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353341 SCANS=10314 50.344429 1410.715088 52.95665 1528.634277 53.56744 1486.288818 56.498669 1473.96521 60.045219 3316.16333 67.763573 1769.635254 72.045151 28310.949219 72.081551 67428.265625 72.085663 2711.908936 76.416542 1625.917725 84.376633 1761.403687 85.738663 2168.840088 86.096863 5748.005371 92.54879 5490.908203 92.55484 3589.483643 100.112549 43229.585938 113.107559 22499.84375 114.091629 734830.6875 114.127953 55297.53125 128.106949 5765.293945 128.143539 12940.130859 131.11792 319275.46875 131.138504 2728.734131 138.090744 2543.208984 147.431335 1798.856079 155.118042 7433.623535 156.138611 3286.630615 173.116135 1494.041138 173.128677 99238.984375 173.164749 452512.03125 173.19751 4719.316895 END IONS BEGIN IONS TITLE=CCMSLIB00016353342 PEPMASS=246.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C11H19NO3S/c1-4-5-16-7-10(11(14)15)12-8(2)6-9(3)13/h4,8,10,12H,1,5-7H2,2-3H3,(H,14,15)/t8?,10-/m0/s1 INCHIAUX=ADWYTYOZNJHUKA-HTLJXXAVSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353342 SCANS=10315 51.622761 6381.54541 73.011398 786357.875 73.014702 12371.080078 73.015671 14969.370117 74.006317 12215.27832 75.29071 9057.686523 86.990448 13618.453125 92.549896 19268.84375 92.554863 9751.958008 99.026451 17155.691406 100.022003 26599.308594 102.091476 15099.661133 116.053352 9959.930664 120.271873 8972.321289 126.638184 9308.395508 142.068375 21138.855469 143.036987 21834.445312 143.162079 10380.772461 145.007919 38403.761719 145.012283 21140.765625 145.031723 4623839.0 145.05545 34475.246094 146.026871 209740.78125 188.073853 3112060.5 231.066605 9430.263672 246.115067 85539.304688 246.136795 49351.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016353343 PEPMASS=246.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2,4-pentanedione (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CC(C)=O)C(=O)O INCHI=InChI=1S/C11H19NO3S/c1-4-5-16-7-10(11(14)15)12-8(2)6-9(3)13/h4,8,10,12H,1,5-7H2,2-3H3,(H,14,15)/t8?,10-/m0/s1 INCHIAUX=ADWYTYOZNJHUKA-HTLJXXAVSA-N PUBMED=2,4-pentanedione_Amine_Batch5_P7_E12.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353343 SCANS=10316 58.065971 163423.421875 61.53352 37741.144531 63.329781 24251.511719 64.100449 27245.296875 65.841972 31806.162109 66.25341 25443.769531 69.070541 40563.359375 72.375999 23046.46875 73.011414 407340.09375 92.54882 37588.835938 92.553871 47186.566406 95.060753 301180.375 102.010941 94233.640625 116.107208 152415.78125 122.314323 26476.101562 129.10228 53905.011719 131.029343 29342.332031 131.037079 1038448.625 131.046906 54548.84375 143.037018 5763736.5 145.020111 64984.40625 145.031738 2372051.25 145.04364 66966.03125 146.02684 83791.195312 152.118027 48362.691406 158.048126 48261.503906 160.049896 50240.894531 160.063492 2080469.0 186.079147 2152973.5 187.143402 56997.882812 188.07402 1736304.0 188.087616 24557.597656 200.094162 59306.3125 202.337097 33225.601562 228.125809 479297.15625 246.08374 116701.09375 246.136551 19227868.0 246.189392 117961.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016353344 PEPMASS=146.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(C)C(=O)O INCHI=InChI=1S/C6H11NO3/c1-4(3-8)7-5(2)6(9)10/h3-5,7H,1-2H3,(H,9,10) INCHIAUX=ARPJAIZFQPPBHM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353344 SCANS=10317 51.791019 1590.522461 52.39386 1459.091064 52.814869 1908.191284 57.057949 10875.732422 58.06604 3594.321045 63.228981 1697.523926 64.016548 15750.880859 69.070541 2051.437256 70.065857 51290.46875 72.045273 2524.990234 72.081497 113358.976562 72.085564 4152.799805 73.052803 5979.925781 82.065598 4830.063965 84.081367 12628.81543 87.068428 24162.320312 88.076469 3515.52002 91.05481 5855.672363 92.552803 3837.641357 98.096832 5799.360352 100.06237 17381.724609 100.065231 17173.556641 100.076103 2811293.0 100.086937 11716.318359 100.089737 20857.441406 100.093689 6829.081543 100.097427 2892.977295 100.101959 4504.128906 100.105667 4651.074707 100.112427 176379.078125 100.119347 3774.758789 104.992447 2971.775146 107.52037 1985.513306 110.096481 5983.038574 110.740158 2003.792358 118.064987 251976.625 118.086479 6038.364258 119.06794 2250.724365 128.070755 3141.290039 128.081329 2383.904053 128.10704 47994.296875 141.989868 2647.181152 146.060806 195459.0 146.080963 479074.53125 146.105942 9927.427734 146.117462 90372.140625 146.12767 3018.687988 146.153336 3571.285645 END IONS BEGIN IONS TITLE=CCMSLIB00016353345 PEPMASS=146.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(C)C(=O)O INCHI=InChI=1S/C6H11NO3/c1-4(8)3-7-5(2)6(9)10/h5,7H,3H2,1-2H3,(H,9,10) INCHIAUX=ILZICOAQBWVGHG-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353345 SCANS=10318 51.791019 1590.522461 52.39386 1459.091064 52.814869 1908.191284 57.057949 10875.732422 58.06604 3594.321045 63.228981 1697.523926 64.016548 15750.880859 69.070541 2051.437256 70.065857 51290.46875 72.045273 2524.990234 72.081497 113358.976562 72.085564 4152.799805 73.052803 5979.925781 82.065598 4830.063965 84.081367 12628.81543 87.068428 24162.320312 88.076469 3515.52002 91.05481 5855.672363 92.552803 3837.641357 98.096832 5799.360352 100.06237 17381.724609 100.065231 17173.556641 100.076103 2811293.0 100.086937 11716.318359 100.089737 20857.441406 100.093689 6829.081543 100.097427 2892.977295 100.101959 4504.128906 100.105667 4651.074707 100.112427 176379.078125 100.119347 3774.758789 104.992447 2971.775146 107.52037 1985.513306 110.096481 5983.038574 110.740158 2003.792358 118.064987 251976.625 118.086479 6038.364258 119.06794 2250.724365 128.070755 3141.290039 128.081329 2383.904053 128.10704 47994.296875 141.989868 2647.181152 146.060806 195459.0 146.080963 479074.53125 146.105942 9927.427734 146.117462 90372.140625 146.12767 3018.687988 146.153336 3571.285645 END IONS BEGIN IONS TITLE=CCMSLIB00016353346 PEPMASS=231.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(5-14)13-9(11)12-4-2-3-7(10)8(15)16/h5-7H,2-4,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=CWCJLJXLRVSPRM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353346 SCANS=10319 54.521912 4960.989746 56.050461 5648.008301 57.785469 9065.421875 59.049129 6519.783691 60.05645 307054.1875 60.05912 4781.501465 60.89069 4617.708496 70.065842 202684.328125 71.049797 11234.423828 72.081467 102513.640625 74.060783 13310.602539 79.61982 5516.720703 81.402046 4828.865234 83.073624 7096.600098 84.08139 10142.649414 86.06057 24692.044922 86.071777 13877.28418 87.07962 65901.851562 92.550522 12617.960938 97.076393 68915.242188 98.060371 14511.268555 98.096863 20513.511719 99.05584 12433.608398 110.096588 34225.476562 112.087143 170665.984375 113.071083 36544.554688 114.102783 813735.9375 116.070778 77914.21875 119.068649 6916.452148 126.091347 1952303.125 126.110382 13331.420898 128.106979 1715918.0 129.102585 7844.608398 130.097412 666817.0 137.059418 7149.313965 140.081818 10955.551758 144.08345 6867.173828 144.102127 11345.007812 152.118149 100079.921875 153.102203 16731.863281 153.777863 5069.242188 154.086426 13766.516602 158.092255 294961.25 159.100006 53657.398438 160.107498 31198.927734 169.116867 7497.609863 170.128616 169688.1875 171.11261 50460.480469 172.096542 941864.5 174.111069 26072.474609 185.139664 24201.558594 187.155121 466029.34375 189.123611 11454.05957 196.107834 322580.96875 197.091934 107894.023438 213.134171 92348.953125 214.118332 534268.8125 214.134155 8680.706055 231.083344 12668.842773 231.096634 31014.119141 231.144852 4621055.0 231.183044 30200.728516 231.192261 33042.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016353347 PEPMASS=253.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(5-14)13-9(11)12-4-2-3-7(10)8(15)16/h5-7H,2-4,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=CWCJLJXLRVSPRM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353347 SCANS=10320 65.011528 4484.516113 68.021317 3271.356445 70.065613 6685.894043 70.128662 3514.445557 80.047737 22223.738281 82.038094 3217.227539 84.591927 3385.678467 92.047539 66296.203125 92.552177 4453.868164 108.053207 15997.928711 112.086861 12319.954102 114.102898 3923.196533 128.480179 3567.204346 134.068634 18979.609375 135.052322 10497.160156 136.036697 117543.054688 138.051971 14651.609375 148.073318 4832.03125 149.10466 63095.066406 150.088486 5581.588867 152.079041 33354.992188 162.049759 6784.650391 162.063507 154615.15625 162.075592 2403.043701 162.077789 4164.081543 163.071121 4423.633301 164.079239 10166.978516 166.096497 4232.335449 167.115173 17882.501953 168.112534 7125.086914 172.084045 9766.058594 173.088318 25500.876953 173.992813 4321.37793 174.099884 14247.270508 176.068024 12293.746094 177.074921 10079.753906 178.057846 18026.583984 178.082809 3687.521729 179.089615 10234.905273 180.074066 103072.023438 181.081314 10862.746094 182.088715 4417.008789 191.126419 411051.375 192.110596 7038.234863 193.047882 5555.584961 193.058502 10410.676758 193.094559 1965817.625 193.122696 10430.359375 193.131073 12921.711914 194.060349 8873.336914 194.078537 311897.25 207.12207 4752.052734 207.15976 7401.549316 209.136871 98945.976562 211.103836 16451.095703 212.071411 7184.002441 212.102631 6851.083008 212.124771 7666.589844 218.089783 96489.296875 218.110916 2623.243164 235.089676 36667.984375 235.116089 1484352.75 236.10025 33646.480469 253.071899 6261.838379 253.126785 857949.8125 253.149429 31355.535156 253.184525 5198.475586 253.19313 4132.325195 END IONS BEGIN IONS TITLE=CCMSLIB00016353348 PEPMASS=231.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(14)5-13-7(8(15)16)3-2-4-12-9(10)11/h7,13H,2-5H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=DUZDZFJYQCCGPT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353348 SCANS=10321 54.521912 4960.989746 56.050461 5648.008301 57.785469 9065.421875 59.049129 6519.783691 60.05645 307054.1875 60.05912 4781.501465 60.89069 4617.708496 70.065842 202684.328125 71.049797 11234.423828 72.081467 102513.640625 74.060783 13310.602539 79.61982 5516.720703 81.402046 4828.865234 83.073624 7096.600098 84.08139 10142.649414 86.06057 24692.044922 86.071777 13877.28418 87.07962 65901.851562 92.550522 12617.960938 97.076393 68915.242188 98.060371 14511.268555 98.096863 20513.511719 99.05584 12433.608398 110.096588 34225.476562 112.087143 170665.984375 113.071083 36544.554688 114.102783 813735.9375 116.070778 77914.21875 119.068649 6916.452148 126.091347 1952303.125 126.110382 13331.420898 128.106979 1715918.0 129.102585 7844.608398 130.097412 666817.0 137.059418 7149.313965 140.081818 10955.551758 144.08345 6867.173828 144.102127 11345.007812 152.118149 100079.921875 153.102203 16731.863281 153.777863 5069.242188 154.086426 13766.516602 158.092255 294961.25 159.100006 53657.398438 160.107498 31198.927734 169.116867 7497.609863 170.128616 169688.1875 171.11261 50460.480469 172.096542 941864.5 174.111069 26072.474609 185.139664 24201.558594 187.155121 466029.34375 189.123611 11454.05957 196.107834 322580.96875 197.091934 107894.023438 213.134171 92348.953125 214.118332 534268.8125 214.134155 8680.706055 231.083344 12668.842773 231.096634 31014.119141 231.144852 4621055.0 231.183044 30200.728516 231.192261 33042.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016353349 PEPMASS=253.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(14)5-13-7(8(15)16)3-2-4-12-9(10)11/h7,13H,2-5H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=DUZDZFJYQCCGPT-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353349 SCANS=10322 65.011528 4484.516113 68.021317 3271.356445 70.065613 6685.894043 70.128662 3514.445557 80.047737 22223.738281 82.038094 3217.227539 84.591927 3385.678467 92.047539 66296.203125 92.552177 4453.868164 108.053207 15997.928711 112.086861 12319.954102 114.102898 3923.196533 128.480179 3567.204346 134.068634 18979.609375 135.052322 10497.160156 136.036697 117543.054688 138.051971 14651.609375 148.073318 4832.03125 149.10466 63095.066406 150.088486 5581.588867 152.079041 33354.992188 162.049759 6784.650391 162.063507 154615.15625 162.075592 2403.043701 162.077789 4164.081543 163.071121 4423.633301 164.079239 10166.978516 166.096497 4232.335449 167.115173 17882.501953 168.112534 7125.086914 172.084045 9766.058594 173.088318 25500.876953 173.992813 4321.37793 174.099884 14247.270508 176.068024 12293.746094 177.074921 10079.753906 178.057846 18026.583984 178.082809 3687.521729 179.089615 10234.905273 180.074066 103072.023438 181.081314 10862.746094 182.088715 4417.008789 191.126419 411051.375 192.110596 7038.234863 193.047882 5555.584961 193.058502 10410.676758 193.094559 1965817.625 193.122696 10430.359375 193.131073 12921.711914 194.060349 8873.336914 194.078537 311897.25 207.12207 4752.052734 207.15976 7401.549316 209.136871 98945.976562 211.103836 16451.095703 212.071411 7184.002441 212.102631 6851.083008 212.124771 7666.589844 218.089783 96489.296875 218.110916 2623.243164 235.089676 36667.984375 235.116089 1484352.75 236.10025 33646.480469 253.071899 6261.838379 253.126785 857949.8125 253.149429 31355.535156 253.184525 5198.475586 253.19313 4132.325195 END IONS BEGIN IONS TITLE=CCMSLIB00016353350 PEPMASS=231.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(5-14)13-7(8(15)16)3-2-4-12-9(10)11/h5-7,13H,2-4H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=ICJIAGDJKFHEFB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353350 SCANS=10323 54.521912 4960.989746 56.050461 5648.008301 57.785469 9065.421875 59.049129 6519.783691 60.05645 307054.1875 60.05912 4781.501465 60.89069 4617.708496 70.065842 202684.328125 71.049797 11234.423828 72.081467 102513.640625 74.060783 13310.602539 79.61982 5516.720703 81.402046 4828.865234 83.073624 7096.600098 84.08139 10142.649414 86.06057 24692.044922 86.071777 13877.28418 87.07962 65901.851562 92.550522 12617.960938 97.076393 68915.242188 98.060371 14511.268555 98.096863 20513.511719 99.05584 12433.608398 110.096588 34225.476562 112.087143 170665.984375 113.071083 36544.554688 114.102783 813735.9375 116.070778 77914.21875 119.068649 6916.452148 126.091347 1952303.125 126.110382 13331.420898 128.106979 1715918.0 129.102585 7844.608398 130.097412 666817.0 137.059418 7149.313965 140.081818 10955.551758 144.08345 6867.173828 144.102127 11345.007812 152.118149 100079.921875 153.102203 16731.863281 153.777863 5069.242188 154.086426 13766.516602 158.092255 294961.25 159.100006 53657.398438 160.107498 31198.927734 169.116867 7497.609863 170.128616 169688.1875 171.11261 50460.480469 172.096542 941864.5 174.111069 26072.474609 185.139664 24201.558594 187.155121 466029.34375 189.123611 11454.05957 196.107834 322580.96875 197.091934 107894.023438 213.134171 92348.953125 214.118332 534268.8125 214.134155 8680.706055 231.083344 12668.842773 231.096634 31014.119141 231.144852 4621055.0 231.183044 30200.728516 231.192261 33042.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016353351 PEPMASS=253.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(5-14)13-7(8(15)16)3-2-4-12-9(10)11/h5-7,13H,2-4H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=ICJIAGDJKFHEFB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353351 SCANS=10324 65.011528 4484.516113 68.021317 3271.356445 70.065613 6685.894043 70.128662 3514.445557 80.047737 22223.738281 82.038094 3217.227539 84.591927 3385.678467 92.047539 66296.203125 92.552177 4453.868164 108.053207 15997.928711 112.086861 12319.954102 114.102898 3923.196533 128.480179 3567.204346 134.068634 18979.609375 135.052322 10497.160156 136.036697 117543.054688 138.051971 14651.609375 148.073318 4832.03125 149.10466 63095.066406 150.088486 5581.588867 152.079041 33354.992188 162.049759 6784.650391 162.063507 154615.15625 162.075592 2403.043701 162.077789 4164.081543 163.071121 4423.633301 164.079239 10166.978516 166.096497 4232.335449 167.115173 17882.501953 168.112534 7125.086914 172.084045 9766.058594 173.088318 25500.876953 173.992813 4321.37793 174.099884 14247.270508 176.068024 12293.746094 177.074921 10079.753906 178.057846 18026.583984 178.082809 3687.521729 179.089615 10234.905273 180.074066 103072.023438 181.081314 10862.746094 182.088715 4417.008789 191.126419 411051.375 192.110596 7038.234863 193.047882 5555.584961 193.058502 10410.676758 193.094559 1965817.625 193.122696 10430.359375 193.131073 12921.711914 194.060349 8873.336914 194.078537 311897.25 207.12207 4752.052734 207.15976 7401.549316 209.136871 98945.976562 211.103836 16451.095703 212.071411 7184.002441 212.102631 6851.083008 212.124771 7666.589844 218.089783 96489.296875 218.110916 2623.243164 235.089676 36667.984375 235.116089 1484352.75 236.10025 33646.480469 253.071899 6261.838379 253.126785 857949.8125 253.149429 31355.535156 253.184525 5198.475586 253.19313 4132.325195 END IONS BEGIN IONS TITLE=CCMSLIB00016353352 PEPMASS=231.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(14)5-13-9(11)12-4-2-3-7(10)8(15)16/h7H,2-5,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=DDUYOIBXOMEZSM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353352 SCANS=10325 54.521912 4960.989746 56.050461 5648.008301 57.785469 9065.421875 59.049129 6519.783691 60.05645 307054.1875 60.05912 4781.501465 60.89069 4617.708496 70.065842 202684.328125 71.049797 11234.423828 72.081467 102513.640625 74.060783 13310.602539 79.61982 5516.720703 81.402046 4828.865234 83.073624 7096.600098 84.08139 10142.649414 86.06057 24692.044922 86.071777 13877.28418 87.07962 65901.851562 92.550522 12617.960938 97.076393 68915.242188 98.060371 14511.268555 98.096863 20513.511719 99.05584 12433.608398 110.096588 34225.476562 112.087143 170665.984375 113.071083 36544.554688 114.102783 813735.9375 116.070778 77914.21875 119.068649 6916.452148 126.091347 1952303.125 126.110382 13331.420898 128.106979 1715918.0 129.102585 7844.608398 130.097412 666817.0 137.059418 7149.313965 140.081818 10955.551758 144.08345 6867.173828 144.102127 11345.007812 152.118149 100079.921875 153.102203 16731.863281 153.777863 5069.242188 154.086426 13766.516602 158.092255 294961.25 159.100006 53657.398438 160.107498 31198.927734 169.116867 7497.609863 170.128616 169688.1875 171.11261 50460.480469 172.096542 941864.5 174.111069 26072.474609 185.139664 24201.558594 187.155121 466029.34375 189.123611 11454.05957 196.107834 322580.96875 197.091934 107894.023438 213.134171 92348.953125 214.118332 534268.8125 214.134155 8680.706055 231.083344 12668.842773 231.096634 31014.119141 231.144852 4621055.0 231.183044 30200.728516 231.192261 33042.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016353353 PEPMASS=253.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N4O3/c1-6(14)5-13-9(11)12-4-2-3-7(10)8(15)16/h7H,2-5,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=DDUYOIBXOMEZSM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353353 SCANS=10326 65.011528 4484.516113 68.021317 3271.356445 70.065613 6685.894043 70.128662 3514.445557 80.047737 22223.738281 82.038094 3217.227539 84.591927 3385.678467 92.047539 66296.203125 92.552177 4453.868164 108.053207 15997.928711 112.086861 12319.954102 114.102898 3923.196533 128.480179 3567.204346 134.068634 18979.609375 135.052322 10497.160156 136.036697 117543.054688 138.051971 14651.609375 148.073318 4832.03125 149.10466 63095.066406 150.088486 5581.588867 152.079041 33354.992188 162.049759 6784.650391 162.063507 154615.15625 162.075592 2403.043701 162.077789 4164.081543 163.071121 4423.633301 164.079239 10166.978516 166.096497 4232.335449 167.115173 17882.501953 168.112534 7125.086914 172.084045 9766.058594 173.088318 25500.876953 173.992813 4321.37793 174.099884 14247.270508 176.068024 12293.746094 177.074921 10079.753906 178.057846 18026.583984 178.082809 3687.521729 179.089615 10234.905273 180.074066 103072.023438 181.081314 10862.746094 182.088715 4417.008789 191.126419 411051.375 192.110596 7038.234863 193.047882 5555.584961 193.058502 10410.676758 193.094559 1965817.625 193.122696 10430.359375 193.131073 12921.711914 194.060349 8873.336914 194.078537 311897.25 207.12207 4752.052734 207.15976 7401.549316 209.136871 98945.976562 211.103836 16451.095703 212.071411 7184.002441 212.102631 6851.083008 212.124771 7666.589844 218.089783 96489.296875 218.110916 2623.243164 235.089676 36667.984375 235.116089 1484352.75 236.10025 33646.480469 253.071899 6261.838379 253.126785 857949.8125 253.149429 31355.535156 253.184525 5198.475586 253.19313 4132.325195 END IONS BEGIN IONS TITLE=CCMSLIB00016353354 PEPMASS=211.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H12N2O4/c1-4(10)3-9-5(7(12)13)2-6(8)11/h5,9H,2-3H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=ZVRJHMJIVKPDLW-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353354 SCANS=10327 53.7943 1838.512817 61.033138 1859.516113 71.982727 6831.938965 78.932854 2012.949707 86.015213 6023.517578 88.235619 2198.551514 92.553864 2713.698486 96.042351 19543.685547 108.04232 7768.086914 110.021683 20913.65625 120.989777 9243.782227 122.057747 520811.78125 126.052513 5511.994141 138.016052 180599.84375 139.024109 5166.936035 140.031769 9208.838867 142.086487 2571.355469 148.034195 16111.876953 149.068527 62829.683594 149.080521 2781.868652 150.052582 5621.701172 152.031738 147870.296875 152.041367 2923.352295 163.083252 2735.611328 166.034546 3123.791016 166.047348 29156.626953 166.083939 2636.843018 167.078949 17916.865234 170.079849 21257.125 193.058395 8541.960938 194.024094 4852.36084 194.042328 157241.28125 211.06868 1229864.375 211.101532 11269.051758 211.10759 5485.302734 211.124115 4628.790527 231.866608 2295.254639 END IONS BEGIN IONS TITLE=CCMSLIB00016353355 PEPMASS=211.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H12N2O4/c1-4(3-10)9-5(7(12)13)2-6(8)11/h3-5,9H,2H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=ZZOFEMDPSZYRIF-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353355 SCANS=10328 53.7943 1838.512817 61.033138 1859.516113 71.982727 6831.938965 78.932854 2012.949707 86.015213 6023.517578 88.235619 2198.551514 92.553864 2713.698486 96.042351 19543.685547 108.04232 7768.086914 110.021683 20913.65625 120.989777 9243.782227 122.057747 520811.78125 126.052513 5511.994141 138.016052 180599.84375 139.024109 5166.936035 140.031769 9208.838867 142.086487 2571.355469 148.034195 16111.876953 149.068527 62829.683594 149.080521 2781.868652 150.052582 5621.701172 152.031738 147870.296875 152.041367 2923.352295 163.083252 2735.611328 166.034546 3123.791016 166.047348 29156.626953 166.083939 2636.843018 167.078949 17916.865234 170.079849 21257.125 193.058395 8541.960938 194.024094 4852.36084 194.042328 157241.28125 211.06868 1229864.375 211.101532 11269.051758 211.10759 5485.302734 211.124115 4628.790527 231.866608 2295.254639 END IONS BEGIN IONS TITLE=CCMSLIB00016353356 PEPMASS=190.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(9)3-8-5(7(12)13)2-6(10)11/h5,8H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=AAKAOPPNJFOXSC-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353356 SCANS=10329 56.050259 52083.464844 58.065941 10087.438477 69.070587 7417.775391 69.340538 5354.922852 70.06575 37878.324219 72.081413 14982.182617 73.052917 94238.21875 74.060738 23896.726562 75.044868 8258.966797 82.065727 18282.634766 83.719803 4994.985352 84.044968 499388.59375 84.048737 9198.741211 84.081047 10561.498047 86.060448 8481.369141 86.096909 34823.597656 88.039833 122168.007812 88.233803 5348.055664 92.548393 7840.675293 92.553223 12387.053711 98.060417 136280.28125 98.096863 13183.589844 100.076118 39907.90625 102.055313 643399.8125 102.062302 9690.248047 104.053253 15805.705078 112.039543 109782.726562 113.042458 9525.4375 115.058693 5791.71875 116.070801 541642.0 116.082893 8458.395508 126.055 279955.53125 126.064438 9117.581055 126.091164 55065.820312 126.127762 95199.742188 127.094803 7319.904785 127.742523 5316.699707 128.070587 16422.597656 128.814056 5049.671387 130.029968 9658.800781 130.049866 1882563.5 130.076202 8360.477539 130.086533 8954.258789 139.35936 6837.278809 142.08699 6464.763672 144.065491 1281720.5 144.082901 238811.296875 144.102234 22119.714844 144.138168 992872.9375 145.684616 6772.625977 154.049606 110064.90625 156.102631 8623.079102 162.074844 10924.170898 162.080338 10256.364258 162.094528 214426.96875 172.045349 13586.174805 172.049271 9516.607422 172.060394 431596.65625 172.078934 214706.5625 172.09668 158261.65625 172.108978 5115.771973 172.13295 69052.375 190.056519 12964.061523 190.071045 1077868.875 190.089569 499936.4375 190.106964 37781.496094 190.126373 6604.733887 190.1436 333424.0 190.158691 25403.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016353357 PEPMASS=190.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO5/c1-4(3-9)8-5(7(12)13)2-6(10)11/h3-5,8H,2H2,1H3,(H,10,11)(H,12,13) INCHIAUX=BREXGAYZXCSEEO-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353357 SCANS=10330 56.050259 52083.464844 58.065941 10087.438477 69.070587 7417.775391 69.340538 5354.922852 70.06575 37878.324219 72.081413 14982.182617 73.052917 94238.21875 74.060738 23896.726562 75.044868 8258.966797 82.065727 18282.634766 83.719803 4994.985352 84.044968 499388.59375 84.048737 9198.741211 84.081047 10561.498047 86.060448 8481.369141 86.096909 34823.597656 88.039833 122168.007812 88.233803 5348.055664 92.548393 7840.675293 92.553223 12387.053711 98.060417 136280.28125 98.096863 13183.589844 100.076118 39907.90625 102.055313 643399.8125 102.062302 9690.248047 104.053253 15805.705078 112.039543 109782.726562 113.042458 9525.4375 115.058693 5791.71875 116.070801 541642.0 116.082893 8458.395508 126.055 279955.53125 126.064438 9117.581055 126.091164 55065.820312 126.127762 95199.742188 127.094803 7319.904785 127.742523 5316.699707 128.070587 16422.597656 128.814056 5049.671387 130.029968 9658.800781 130.049866 1882563.5 130.076202 8360.477539 130.086533 8954.258789 139.35936 6837.278809 142.08699 6464.763672 144.065491 1281720.5 144.082901 238811.296875 144.102234 22119.714844 144.138168 992872.9375 145.684616 6772.625977 154.049606 110064.90625 156.102631 8623.079102 162.074844 10924.170898 162.080338 10256.364258 162.094528 214426.96875 172.045349 13586.174805 172.049271 9516.607422 172.060394 431596.65625 172.078934 214706.5625 172.09668 158261.65625 172.108978 5115.771973 172.13295 69052.375 190.056519 12964.061523 190.071045 1077868.875 190.089569 499936.4375 190.106964 37781.496094 190.126373 6604.733887 190.1436 333424.0 190.158691 25403.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016353358 PEPMASS=203.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(11)4-10-6(8(13)14)2-3-7(9)12/h6,10H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=NVIOTHVOUPAQDI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353358 SCANS=10331 54.76302 2129.682129 58.065941 12908.283203 63.653141 1703.072144 67.548737 1961.204834 70.066078 2613.515137 71.982826 4027.879883 74.060654 9522.825195 74.927292 1932.636719 80.572838 1962.093872 83.41333 1881.202148 84.044899 7842.703125 84.081299 2242.964844 85.029083 7446.132324 92.551971 5775.907227 98.060493 3378.340576 102.055412 10943.802734 112.075897 115440.203125 126.128937 2613.404297 130.049835 304126.5 130.086258 3523.817871 140.04805 10573.430664 140.070435 1454285.25 140.088455 7444.067383 140.093155 10538.34668 140.105927 3535.86499 140.1241 4742.498535 144.065445 8767.890625 144.080338 2342.20874 144.10141 4936.330566 157.096924 76783.25 157.13237 3112.837402 158.081161 18207.158203 158.117905 5619.040039 158.134537 20559.837891 161.03775 2662.658447 162.049973 225083.0 168.066483 3160.786621 175.132462 2881.260254 185.092041 15037.402344 186.075882 539223.1875 186.110367 2864.22583 186.129852 10705.55957 186.147339 2961.205566 203.083359 5347.408691 203.102081 54581.039062 203.120911 4234.876953 203.138275 20698.863281 203.15567 3300.601318 203.175446 4846.507324 END IONS BEGIN IONS TITLE=CCMSLIB00016353359 PEPMASS=203.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(11)4-10-6(8(13)14)2-3-7(9)12/h6,10H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=NVIOTHVOUPAQDI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353359 SCANS=10332 50.289131 1915.175659 55.916389 1915.468872 58.065979 16932.064453 61.741959 1675.668945 65.612778 1972.547607 70.065887 6340.810059 71.51033 2316.808105 72.081848 2101.75 74.060448 2913.401855 83.740921 2141.02417 84.044937 48009.464844 84.049652 3207.344482 84.081284 4526.208984 85.028793 2235.636719 86.06057 28050.181641 87.06852 11206.96875 88.076233 5901.688477 90.405418 1945.154541 92.548492 4780.608398 92.554604 5113.133301 94.065514 3634.022705 96.081413 6834.767578 98.055206 1691.002197 98.06044 68345.570312 98.066849 3369.756836 100.075989 27282.021484 101.071159 3046.254395 102.055313 21962.619141 112.075943 65117.507812 114.091789 22918.882812 116.070763 49956.808594 122.060364 2483.31958 124.74366 2370.740967 126.054764 4489.222168 130.049911 135319.0 130.101166 3001.368408 140.047836 3414.980713 140.070496 504172.9375 140.124008 6686.550781 142.085922 4004.535645 143.081146 3279.171143 144.04213 7721.809082 144.065445 1396428.5 144.083374 7649.623535 144.089249 10741.720703 144.096985 2107.047119 144.101486 4500.095703 156.118896 5311.134766 157.075851 7117.697266 157.097015 237526.59375 158.080978 30109.617188 158.117172 5399.805176 158.134308 44424.316406 162.049973 643007.5 168.065216 43779.238281 181.114441 3895.343262 183.130066 3635.723389 185.0923 10601.78125 185.10672 2663.686523 185.128784 2470.003662 186.075928 169855.921875 186.129181 28054.398438 203.083282 11891.324219 203.102325 259271.765625 203.116714 8031.762695 203.136261 21956.576172 203.175079 5983.552246 END IONS BEGIN IONS TITLE=CCMSLIB00016353360 PEPMASS=225.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(11)4-10-6(8(13)14)2-3-7(9)12/h6,10H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=NVIOTHVOUPAQDI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353360 SCANS=10333 52.057991 2013.238525 54.09594 1510.075073 58.065979 1756.282837 63.231689 2079.148682 67.75042 1790.586304 75.71138 1823.969482 81.019043 6811.907715 92.550858 4177.650879 106.026657 2169.777832 107.048561 2380.550293 120.080566 3252.689209 121.083939 3586.921631 121.79718 2019.447998 124.036926 39288.949219 148.746826 1837.492065 152.031662 37227.050781 153.039413 6530.661621 154.04689 3177.148438 156.100555 2205.748047 160.111359 3235.14502 161.082138 3962.351074 161.115784 17496.822266 162.036026 4360.303223 162.049896 118379.46875 163.083878 66956.359375 166.084152 5657.317871 168.068314 8131.280273 168.951279 1906.318604 178.122955 3714.8396 179.12558 47466.152344 180.063065 9410.790039 181.094345 8055.012695 184.056946 2687.051514 189.06311 6908.938965 190.046906 15479.167969 201.97258 2982.155518 207.0737 598382.5 207.115097 6571.589355 208.057739 473643.4375 208.11203 3365.760254 224.261398 2029.75708 225.084152 609710.0625 225.129089 29089.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016353361 PEPMASS=203.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(4-11)10-6(8(13)14)2-3-7(9)12/h4-6,10H,2-3H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=QJNMMNLKJHUCKM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353361 SCANS=10334 54.76302 2129.682129 58.065941 12908.283203 63.653141 1703.072144 67.548737 1961.204834 70.066078 2613.515137 71.982826 4027.879883 74.060654 9522.825195 74.927292 1932.636719 80.572838 1962.093872 83.41333 1881.202148 84.044899 7842.703125 84.081299 2242.964844 85.029083 7446.132324 92.551971 5775.907227 98.060493 3378.340576 102.055412 10943.802734 112.075897 115440.203125 126.128937 2613.404297 130.049835 304126.5 130.086258 3523.817871 140.04805 10573.430664 140.070435 1454285.25 140.088455 7444.067383 140.093155 10538.34668 140.105927 3535.86499 140.1241 4742.498535 144.065445 8767.890625 144.080338 2342.20874 144.10141 4936.330566 157.096924 76783.25 157.13237 3112.837402 158.081161 18207.158203 158.117905 5619.040039 158.134537 20559.837891 161.03775 2662.658447 162.049973 225083.0 168.066483 3160.786621 175.132462 2881.260254 185.092041 15037.402344 186.075882 539223.1875 186.110367 2864.22583 186.129852 10705.55957 186.147339 2961.205566 203.083359 5347.408691 203.102081 54581.039062 203.120911 4234.876953 203.138275 20698.863281 203.15567 3300.601318 203.175446 4846.507324 END IONS BEGIN IONS TITLE=CCMSLIB00016353362 PEPMASS=203.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(4-11)10-6(8(13)14)2-3-7(9)12/h4-6,10H,2-3H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=QJNMMNLKJHUCKM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353362 SCANS=10335 50.289131 1915.175659 55.916389 1915.468872 58.065979 16932.064453 61.741959 1675.668945 65.612778 1972.547607 70.065887 6340.810059 71.51033 2316.808105 72.081848 2101.75 74.060448 2913.401855 83.740921 2141.02417 84.044937 48009.464844 84.049652 3207.344482 84.081284 4526.208984 85.028793 2235.636719 86.06057 28050.181641 87.06852 11206.96875 88.076233 5901.688477 90.405418 1945.154541 92.548492 4780.608398 92.554604 5113.133301 94.065514 3634.022705 96.081413 6834.767578 98.055206 1691.002197 98.06044 68345.570312 98.066849 3369.756836 100.075989 27282.021484 101.071159 3046.254395 102.055313 21962.619141 112.075943 65117.507812 114.091789 22918.882812 116.070763 49956.808594 122.060364 2483.31958 124.74366 2370.740967 126.054764 4489.222168 130.049911 135319.0 130.101166 3001.368408 140.047836 3414.980713 140.070496 504172.9375 140.124008 6686.550781 142.085922 4004.535645 143.081146 3279.171143 144.04213 7721.809082 144.065445 1396428.5 144.083374 7649.623535 144.089249 10741.720703 144.096985 2107.047119 144.101486 4500.095703 156.118896 5311.134766 157.075851 7117.697266 157.097015 237526.59375 158.080978 30109.617188 158.117172 5399.805176 158.134308 44424.316406 162.049973 643007.5 168.065216 43779.238281 181.114441 3895.343262 183.130066 3635.723389 185.0923 10601.78125 185.10672 2663.686523 185.128784 2470.003662 186.075928 169855.921875 186.129181 28054.398438 203.083282 11891.324219 203.102325 259271.765625 203.116714 8031.762695 203.136261 21956.576172 203.175079 5983.552246 END IONS BEGIN IONS TITLE=CCMSLIB00016353363 PEPMASS=225.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H14N2O4/c1-5(4-11)10-6(8(13)14)2-3-7(9)12/h4-6,10H,2-3H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=QJNMMNLKJHUCKM-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353363 SCANS=10336 52.057991 2013.238525 54.09594 1510.075073 58.065979 1756.282837 63.231689 2079.148682 67.75042 1790.586304 75.71138 1823.969482 81.019043 6811.907715 92.550858 4177.650879 106.026657 2169.777832 107.048561 2380.550293 120.080566 3252.689209 121.083939 3586.921631 121.79718 2019.447998 124.036926 39288.949219 148.746826 1837.492065 152.031662 37227.050781 153.039413 6530.661621 154.04689 3177.148438 156.100555 2205.748047 160.111359 3235.14502 161.082138 3962.351074 161.115784 17496.822266 162.036026 4360.303223 162.049896 118379.46875 163.083878 66956.359375 166.084152 5657.317871 168.068314 8131.280273 168.951279 1906.318604 178.122955 3714.8396 179.12558 47466.152344 180.063065 9410.790039 181.094345 8055.012695 184.056946 2687.051514 189.06311 6908.938965 190.046906 15479.167969 201.97258 2982.155518 207.0737 598382.5 207.115097 6571.589355 208.057739 473643.4375 208.11203 3365.760254 224.261398 2029.75708 225.084152 609710.0625 225.129089 29089.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016353364 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H18N2O4/c1-6(2)9(10(15)16)12-8(14)4-11-7(3)5-13/h5-7,9,11H,4H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PNKSIYAUDUPTOE-NETXQHHPSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353364 SCANS=10337 55.055191 59659.691406 56.050419 69414.59375 58.061722 49795.539062 58.065979 3017532.0 58.068279 63492.558594 58.790722 37867.449219 60.358299 35618.035156 60.364769 36295.917969 70.065758 470325.0625 72.081482 3501278.0 84.081306 150932.671875 86.060593 9049069.0 86.09684 198919.734375 88.039841 96155.851562 92.553917 90322.054688 98.096832 481775.71875 100.076149 65287.75 100.113083 51937.664062 110.096931 198585.09375 112.112328 726811.375 114.055237 360343.75 114.091881 60868.964844 116.070808 495793.0625 116.100937 32688.757812 116.107193 1387627.375 116.115463 50702.402344 118.086411 9719002.0 126.127907 57546.386719 128.106995 837084.3125 130.086609 40756.007812 130.122726 162781.171875 132.065079 276031.53125 134.117615 118240.984375 139.122787 454502.125 144.102081 164229.0 156.101868 710629.5 156.113647 77763.632812 157.096298 45715.066406 157.133606 53230.945312 158.086685 75585.710938 167.103165 55204.636719 167.117706 1767876.125 172.096252 338716.4375 172.133041 407968.71875 173.128754 68411.242188 173.637283 40738.46875 174.112366 583665.0625 185.128281 11173639.0 185.164047 2521879.0 185.209564 237134.296875 187.181198 47840.449219 195.11322 86884.8125 195.149002 65648.734375 199.14415 41716.296875 213.077087 54237.324219 213.123108 803528.25 213.158859 261480.9375 214.14386 165229.59375 231.086121 126605.984375 231.133636 17924840.0 231.170059 19355218.0 231.208237 425858.6875 231.221283 35483.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016353365 PEPMASS=231.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H18N2O4/c1-6(2)9(10(15)16)12-8(14)4-11-7(3)5-13/h5-7,9,11H,4H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=PNKSIYAUDUPTOE-NETXQHHPSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353365 SCANS=10338 52.843021 5084.020508 55.055279 6364.836914 56.050289 9367.933594 57.791481 40700.535156 58.065948 125781.453125 59.050049 10173.870117 59.257172 5160.557617 68.04998 9070.463867 70.060158 9532.05957 70.062729 12969.706055 70.065826 625637.1875 72.081459 164417.015625 83.086288 6374.306152 84.081543 30580.121094 86.055283 15540.62207 86.060593 338197.1875 86.06469 5716.612305 86.096947 84608.171875 88.076263 12163.473633 92.55175 9464.051758 96.081627 11704.946289 98.096786 469951.5 100.075958 18840.982422 100.112587 25383.451172 110.096657 128539.570312 111.092056 16929.212891 112.112297 826088.25 113.083443 20540.082031 114.055023 36918.3125 114.087219 27786.582031 115.074867 8353.538086 116.053177 28101.294922 116.07077 627553.1875 116.10714 1332494.75 117.074333 10702.880859 118.065041 25613.564453 118.079697 7207.624023 118.086403 354462.15625 118.094902 14112.364258 118.122917 7556.529297 126.091377 89563.515625 126.127678 128650.359375 127.094856 90306.742188 127.12307 9253.537109 128.10701 240921.015625 129.102188 26163.388672 130.065689 9966.310547 130.086563 15175.866211 130.12265 143233.015625 132.06572 7862.151855 138.091125 11565.359375 139.122986 15247.454102 142.086227 23465.402344 142.122803 17311.662109 144.080582 18468.525391 144.10199 38019.113281 144.138199 11935.353516 149.070877 8795.850586 155.117691 8521.205078 156.088333 11592.52832 156.10173 607972.8125 158.087158 112163.164062 167.117477 69288.15625 167.1548 13523.206055 170.10466 28925.537109 170.117706 12774.217773 172.100235 29588.689453 172.133362 22844.685547 173.100235 58087.289062 173.128708 38877.414062 174.112396 86442.1875 175.10791 17250.203125 185.102051 12026.283203 185.12851 334761.3125 185.164581 1835419.25 186.112411 25478.570312 186.148483 32001.46875 187.180557 20289.412109 190.143143 9034.423828 192.059738 44238.171875 195.148636 11350.425781 213.124191 37041.523438 213.159531 97686.09375 214.14299 33769.695312 229.470352 12428.55957 231.056259 10424.111328 231.080093 20831.332031 231.110077 38917.207031 231.120102 91673.5625 231.133484 520543.46875 231.169998 18237140.0 231.207428 101041.648438 231.218338 112380.1875 231.232101 41065.777344 231.245605 24471.480469 231.273254 13117.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016353366 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H18N2O4/c1-6(2)9(10(15)16)12-8(14)5-11-4-7(3)13/h6,9,11H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t9-/m0/s1 INCHIAUX=CKZXYZGSXYSUCX-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353366 SCANS=10339 55.055191 59659.691406 56.050419 69414.59375 58.061722 49795.539062 58.065979 3017532.0 58.068279 63492.558594 58.790722 37867.449219 60.358299 35618.035156 60.364769 36295.917969 70.065758 470325.0625 72.081482 3501278.0 84.081306 150932.671875 86.060593 9049069.0 86.09684 198919.734375 88.039841 96155.851562 92.553917 90322.054688 98.096832 481775.71875 100.076149 65287.75 100.113083 51937.664062 110.096931 198585.09375 112.112328 726811.375 114.055237 360343.75 114.091881 60868.964844 116.070808 495793.0625 116.100937 32688.757812 116.107193 1387627.375 116.115463 50702.402344 118.086411 9719002.0 126.127907 57546.386719 128.106995 837084.3125 130.086609 40756.007812 130.122726 162781.171875 132.065079 276031.53125 134.117615 118240.984375 139.122787 454502.125 144.102081 164229.0 156.101868 710629.5 156.113647 77763.632812 157.096298 45715.066406 157.133606 53230.945312 158.086685 75585.710938 167.103165 55204.636719 167.117706 1767876.125 172.096252 338716.4375 172.133041 407968.71875 173.128754 68411.242188 173.637283 40738.46875 174.112366 583665.0625 185.128281 11173639.0 185.164047 2521879.0 185.209564 237134.296875 187.181198 47840.449219 195.11322 86884.8125 195.149002 65648.734375 199.14415 41716.296875 213.077087 54237.324219 213.123108 803528.25 213.158859 261480.9375 214.14386 165229.59375 231.086121 126605.984375 231.133636 17924840.0 231.170059 19355218.0 231.208237 425858.6875 231.221283 35483.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016353367 PEPMASS=231.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H18N2O4/c1-6(2)9(10(15)16)12-8(14)5-11-4-7(3)13/h6,9,11H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t9-/m0/s1 INCHIAUX=CKZXYZGSXYSUCX-VIFPVBQESA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353367 SCANS=10340 52.843021 5084.020508 55.055279 6364.836914 56.050289 9367.933594 57.791481 40700.535156 58.065948 125781.453125 59.050049 10173.870117 59.257172 5160.557617 68.04998 9070.463867 70.060158 9532.05957 70.062729 12969.706055 70.065826 625637.1875 72.081459 164417.015625 83.086288 6374.306152 84.081543 30580.121094 86.055283 15540.62207 86.060593 338197.1875 86.06469 5716.612305 86.096947 84608.171875 88.076263 12163.473633 92.55175 9464.051758 96.081627 11704.946289 98.096786 469951.5 100.075958 18840.982422 100.112587 25383.451172 110.096657 128539.570312 111.092056 16929.212891 112.112297 826088.25 113.083443 20540.082031 114.055023 36918.3125 114.087219 27786.582031 115.074867 8353.538086 116.053177 28101.294922 116.07077 627553.1875 116.10714 1332494.75 117.074333 10702.880859 118.065041 25613.564453 118.079697 7207.624023 118.086403 354462.15625 118.094902 14112.364258 118.122917 7556.529297 126.091377 89563.515625 126.127678 128650.359375 127.094856 90306.742188 127.12307 9253.537109 128.10701 240921.015625 129.102188 26163.388672 130.065689 9966.310547 130.086563 15175.866211 130.12265 143233.015625 132.06572 7862.151855 138.091125 11565.359375 139.122986 15247.454102 142.086227 23465.402344 142.122803 17311.662109 144.080582 18468.525391 144.10199 38019.113281 144.138199 11935.353516 149.070877 8795.850586 155.117691 8521.205078 156.088333 11592.52832 156.10173 607972.8125 158.087158 112163.164062 167.117477 69288.15625 167.1548 13523.206055 170.10466 28925.537109 170.117706 12774.217773 172.100235 29588.689453 172.133362 22844.685547 173.100235 58087.289062 173.128708 38877.414062 174.112396 86442.1875 175.10791 17250.203125 185.102051 12026.283203 185.12851 334761.3125 185.164581 1835419.25 186.112411 25478.570312 186.148483 32001.46875 187.180557 20289.412109 190.143143 9034.423828 192.059738 44238.171875 195.148636 11350.425781 213.124191 37041.523438 213.159531 97686.09375 214.14299 33769.695312 229.470352 12428.55957 231.056259 10424.111328 231.080093 20831.332031 231.110077 38917.207031 231.120102 91673.5625 231.133484 520543.46875 231.169998 18237140.0 231.207428 101041.648438 231.218338 112380.1875 231.232101 41065.777344 231.245605 24471.480469 231.273254 13117.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016353368 PEPMASS=212.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H13N3O3/c1-6(13)3-11-8(9(14)15)2-7-4-10-5-12-7/h4-5,8,11H,2-3H2,1H3,(H,10,12)(H,14,15) INCHIAUX=FRAURPWZAURMGY-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353368 SCANS=10341 50.91629 17249.648438 53.44154 17262.546875 54.674919 17384.220703 56.050282 33541.160156 58.06591 95608.609375 68.050293 78574.492188 69.045464 26569.5 72.468872 19978.230469 74.060753 1065667.125 81.045486 56602.09375 82.053017 108836.726562 82.06575 20523.039062 83.060959 3540315.75 86.060593 437640.90625 92.551292 103316.484375 93.60717 23281.771484 94.066002 25652.980469 95.048492 47523.253906 95.060822 8993046.0 96.068718 58865.789062 99.055603 21791.4375 106.065071 30228.861328 107.060638 64971.601562 109.039886 57409.269531 109.063683 271248.96875 109.076141 199851.484375 110.071579 88545.5625 111.055519 397313.96875 121.076073 282206.71875 123.055367 49037.996094 123.091942 132006.40625 124.075722 42967.402344 130.04895 25438.972656 133.076202 138184.609375 136.087341 23349.943359 137.070908 145889.5625 138.102432 3992018.5 139.086166 32472.865234 148.087097 249579.234375 149.071106 131300.859375 150.08992 40183.480469 150.0923 23979.392578 150.102463 1271957.375 150.114944 43773.214844 151.086227 228438.671875 153.714005 20776.273438 155.069214 64587.441406 166.068588 60024.847656 166.097366 10456907.0 168.082901 105040.851562 168.112946 15427186.0 194.092255 75981.414062 212.056976 47994.492188 212.102707 4149162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353369 PEPMASS=212.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H13N3O3/c1-6(4-13)12-8(9(14)15)2-7-3-10-5-11-7/h3-6,8,12H,2H2,1H3,(H,10,11)(H,14,15) INCHIAUX=ZRQPPVIYKADLLB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353369 SCANS=10342 50.91629 17249.648438 53.44154 17262.546875 54.674919 17384.220703 56.050282 33541.160156 58.06591 95608.609375 68.050293 78574.492188 69.045464 26569.5 72.468872 19978.230469 74.060753 1065667.125 81.045486 56602.09375 82.053017 108836.726562 82.06575 20523.039062 83.060959 3540315.75 86.060593 437640.90625 92.551292 103316.484375 93.60717 23281.771484 94.066002 25652.980469 95.048492 47523.253906 95.060822 8993046.0 96.068718 58865.789062 99.055603 21791.4375 106.065071 30228.861328 107.060638 64971.601562 109.039886 57409.269531 109.063683 271248.96875 109.076141 199851.484375 110.071579 88545.5625 111.055519 397313.96875 121.076073 282206.71875 123.055367 49037.996094 123.091942 132006.40625 124.075722 42967.402344 130.04895 25438.972656 133.076202 138184.609375 136.087341 23349.943359 137.070908 145889.5625 138.102432 3992018.5 139.086166 32472.865234 148.087097 249579.234375 149.071106 131300.859375 150.08992 40183.480469 150.0923 23979.392578 150.102463 1271957.375 150.114944 43773.214844 151.086227 228438.671875 153.714005 20776.273438 155.069214 64587.441406 166.068588 60024.847656 166.097366 10456907.0 168.082901 105040.851562 168.112946 15427186.0 194.092255 75981.414062 212.056976 47994.492188 212.102707 4149162.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353370 PEPMASS=174.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@H]1CCSC1=O INCHI=InChI=1S/C7H11NO2S/c1-5(4-9)8-6-2-3-11-7(6)10/h4-6,8H,2-3H2,1H3/t5?,6-/m0/s1 INCHIAUX=BFQQIWLVIXYFRY-GDVGLLTNSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353370 SCANS=10343 51.760151 7361.836426 56.050362 91250.382812 58.065922 22320.757812 67.054871 10506.419922 69.816429 10951.944336 72.041321 12863.550781 72.045113 185663.859375 72.081543 26403.013672 73.011398 174010.53125 73.05294 313229.15625 74.06073 160931.96875 75.026947 87934.4375 82.065941 14213.092773 84.081299 28187.845703 85.011147 48945.945312 85.476753 8621.262695 86.096832 44839.734375 87.026772 24204.828125 87.657944 8911.601562 88.022034 22225.496094 89.40773 9675.131836 89.687698 10082.258789 90.037697 234765.296875 92.550583 20226.035156 94.065437 76317.054688 99.026619 32182.894531 100.021896 49360.835938 100.076134 35041.355469 100.11245 152916.71875 101.005959 117204.296875 101.042313 520955.28125 101.04911 16291.740234 102.037453 17185.912109 103.021629 30343.646484 103.12326 75924.125 110.096527 40236.582031 111.026756 37153.4375 112.075943 361166.8125 114.0373 29426.492188 114.091583 12847.915039 118.068649 1467366.125 126.091232 76421.34375 128.020432 9484.348633 128.043015 16594.257812 128.052841 1018677.5 128.10701 881134.5625 128.143539 14742.990234 129.03685 464075.75 129.092377 18155.308594 129.102234 1012647.375 140.070648 21293.402344 143.086426 10068.59668 146.063248 5647944.0 146.086761 35094.804688 146.094086 11250.680664 146.099991 10467.612305 156.047546 178805.75 156.102112 21010.347656 156.138138 22632.28125 156.174393 31065.234375 174.058136 2993597.0 174.092148 53779.515625 174.111801 177687.59375 174.13649 19389.001953 174.148285 171347.703125 174.160385 148427.234375 174.184662 37434.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353371 PEPMASS=174.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@H]1CCSC1=O INCHI=InChI=1S/C7H11NO2S/c1-5(4-9)8-6-2-3-11-7(6)10/h4-6,8H,2-3H2,1H3/t5?,6-/m0/s1 INCHIAUX=BFQQIWLVIXYFRY-GDVGLLTNSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353371 SCANS=10344 50.323078 13831.841797 56.050331 260934.6875 57.058239 19374.992188 57.070679 135455.484375 58.06601 102731.867188 58.99585 14332.25293 68.050049 40595.335938 69.070557 18659.214844 70.065666 83740.929688 72.041283 25245.171875 72.04512 412012.28125 72.081482 343236.59375 73.011353 696395.375 73.052933 717072.3125 74.05661 36345.3125 74.060738 700910.25 75.026993 190180.078125 76.039833 41312.96875 76.804497 15532.068359 81.227493 15129.226562 82.065697 69969.257812 84.045013 21944.011719 84.081329 88568.367188 85.011009 89457.570312 86.096939 111754.171875 87.026817 61016.359375 87.068283 25495.681641 88.021828 50638.363281 90.032082 24547.748047 90.03772 938340.5 90.041962 17221.90625 92.552979 63676.050781 94.065559 154660.890625 95.049599 27562.574219 99.026527 85032.054688 100.021988 102529.765625 100.076263 139988.609375 100.112457 144644.375 101.00589 400070.84375 101.04232 1185063.5 101.049156 38982.019531 102.037712 27762.757812 103.021446 68266.242188 103.123268 86617.570312 104.053123 69781.742188 110.060127 26488.214844 110.096626 74230.382812 111.026154 84974.054688 112.064484 28780.173828 112.075897 1780987.375 112.112198 148028.78125 114.037453 223633.484375 114.091599 121094.148438 116.070587 26076.707031 118.032204 245760.25 118.068657 3175902.75 118.085854 130670.132812 126.091049 41222.351562 128.052841 2406436.25 128.10701 984798.125 128.115082 13927.335938 128.143387 814520.1875 129.036865 1040391.6875 129.046631 47359.113281 129.102203 987915.0 129.112045 24316.457031 138.036469 22129.150391 140.070236 35599.855469 146.038986 88683.679688 146.063278 15176524.0 146.07634 58024.367188 146.081985 157101.34375 146.088455 68733.398438 146.099625 2593189.5 146.116623 463828.4375 156.047531 349503.84375 156.101776 137005.328125 156.138794 147194.234375 156.174484 674908.75 174.058243 5995442.5 174.071716 175853.984375 174.09436 2382991.5 174.111893 591961.3125 174.123489 17065.722656 174.133423 40268.3125 174.148392 1017547.5 174.160309 83285.34375 174.184921 1037188.5 174.197754 20630.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016353372 PEPMASS=174.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N[C@H]1CCSC1=O INCHI=InChI=1S/C7H11NO2S/c1-5(4-9)8-6-2-3-11-7(6)10/h4-6,8H,2-3H2,1H3/t5?,6-/m0/s1 INCHIAUX=BFQQIWLVIXYFRY-GDVGLLTNSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353372 SCANS=10345 53.56546 18117.078125 55.183281 15347.188477 56.050308 177093.4375 56.87384 17751.462891 58.065922 17626.738281 60.025509 15345.727539 67.054848 27487.873047 67.066422 17897.583984 72.045174 365110.03125 72.081512 36724.214844 73.011383 281775.625 73.052963 613490.3125 73.35582 20456.408203 74.060791 376527.53125 75.027008 123316.5 82.065887 34642.96875 84.081306 66155.4375 85.011169 61414.554688 87.026756 50462.304688 88.022087 35966.25 90.037727 472501.375 92.547974 21695.960938 92.552849 55976.082031 94.065613 164192.59375 99.026703 50132.488281 100.022003 87433.320312 100.076157 40422.507812 100.112534 224894.921875 101.005943 257551.34375 101.042351 1069267.875 102.037773 27630.345703 103.021507 44211.6875 110.096687 59543.8125 111.026558 60766.089844 112.075974 652449.375 114.03756 72923.257812 118.068703 2750769.25 126.0914 32986.488281 128.045639 47503.058594 128.052887 2008248.375 128.066895 31784.804688 128.107025 1385197.5 128.14328 47779.324219 129.036942 890472.125 129.102249 92479.9375 140.069839 34138.347656 146.063309 10899766.0 146.099991 25353.703125 156.047546 398886.5625 156.101868 58511.980469 156.174835 45043.300781 157.031799 26356.179688 174.058212 6027068.5 174.112122 331559.375 174.148712 47018.09375 174.169876 21089.119141 174.185104 68065.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016353373 PEPMASS=174.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@H]1CCSC1=O INCHI=InChI=1S/C7H11NO2S/c1-5(9)4-8-6-2-3-11-7(6)10/h6,8H,2-4H2,1H3/t6-/m0/s1 INCHIAUX=CUOHBDRERYNSTC-LURJTMIESA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353373 SCANS=10346 51.760151 7361.836426 56.050362 91250.382812 58.065922 22320.757812 67.054871 10506.419922 69.816429 10951.944336 72.041321 12863.550781 72.045113 185663.859375 72.081543 26403.013672 73.011398 174010.53125 73.05294 313229.15625 74.06073 160931.96875 75.026947 87934.4375 82.065941 14213.092773 84.081299 28187.845703 85.011147 48945.945312 85.476753 8621.262695 86.096832 44839.734375 87.026772 24204.828125 87.657944 8911.601562 88.022034 22225.496094 89.40773 9675.131836 89.687698 10082.258789 90.037697 234765.296875 92.550583 20226.035156 94.065437 76317.054688 99.026619 32182.894531 100.021896 49360.835938 100.076134 35041.355469 100.11245 152916.71875 101.005959 117204.296875 101.042313 520955.28125 101.04911 16291.740234 102.037453 17185.912109 103.021629 30343.646484 103.12326 75924.125 110.096527 40236.582031 111.026756 37153.4375 112.075943 361166.8125 114.0373 29426.492188 114.091583 12847.915039 118.068649 1467366.125 126.091232 76421.34375 128.020432 9484.348633 128.043015 16594.257812 128.052841 1018677.5 128.10701 881134.5625 128.143539 14742.990234 129.03685 464075.75 129.092377 18155.308594 129.102234 1012647.375 140.070648 21293.402344 143.086426 10068.59668 146.063248 5647944.0 146.086761 35094.804688 146.094086 11250.680664 146.099991 10467.612305 156.047546 178805.75 156.102112 21010.347656 156.138138 22632.28125 156.174393 31065.234375 174.058136 2993597.0 174.092148 53779.515625 174.111801 177687.59375 174.13649 19389.001953 174.148285 171347.703125 174.160385 148427.234375 174.184662 37434.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353374 PEPMASS=174.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@H]1CCSC1=O INCHI=InChI=1S/C7H11NO2S/c1-5(9)4-8-6-2-3-11-7(6)10/h6,8H,2-4H2,1H3/t6-/m0/s1 INCHIAUX=CUOHBDRERYNSTC-LURJTMIESA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353374 SCANS=10347 50.323078 13831.841797 56.050331 260934.6875 57.058239 19374.992188 57.070679 135455.484375 58.06601 102731.867188 58.99585 14332.25293 68.050049 40595.335938 69.070557 18659.214844 70.065666 83740.929688 72.041283 25245.171875 72.04512 412012.28125 72.081482 343236.59375 73.011353 696395.375 73.052933 717072.3125 74.05661 36345.3125 74.060738 700910.25 75.026993 190180.078125 76.039833 41312.96875 76.804497 15532.068359 81.227493 15129.226562 82.065697 69969.257812 84.045013 21944.011719 84.081329 88568.367188 85.011009 89457.570312 86.096939 111754.171875 87.026817 61016.359375 87.068283 25495.681641 88.021828 50638.363281 90.032082 24547.748047 90.03772 938340.5 90.041962 17221.90625 92.552979 63676.050781 94.065559 154660.890625 95.049599 27562.574219 99.026527 85032.054688 100.021988 102529.765625 100.076263 139988.609375 100.112457 144644.375 101.00589 400070.84375 101.04232 1185063.5 101.049156 38982.019531 102.037712 27762.757812 103.021446 68266.242188 103.123268 86617.570312 104.053123 69781.742188 110.060127 26488.214844 110.096626 74230.382812 111.026154 84974.054688 112.064484 28780.173828 112.075897 1780987.375 112.112198 148028.78125 114.037453 223633.484375 114.091599 121094.148438 116.070587 26076.707031 118.032204 245760.25 118.068657 3175902.75 118.085854 130670.132812 126.091049 41222.351562 128.052841 2406436.25 128.10701 984798.125 128.115082 13927.335938 128.143387 814520.1875 129.036865 1040391.6875 129.046631 47359.113281 129.102203 987915.0 129.112045 24316.457031 138.036469 22129.150391 140.070236 35599.855469 146.038986 88683.679688 146.063278 15176524.0 146.07634 58024.367188 146.081985 157101.34375 146.088455 68733.398438 146.099625 2593189.5 146.116623 463828.4375 156.047531 349503.84375 156.101776 137005.328125 156.138794 147194.234375 156.174484 674908.75 174.058243 5995442.5 174.071716 175853.984375 174.09436 2382991.5 174.111893 591961.3125 174.123489 17065.722656 174.133423 40268.3125 174.148392 1017547.5 174.160309 83285.34375 174.184921 1037188.5 174.197754 20630.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016353375 PEPMASS=174.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN[C@H]1CCSC1=O INCHI=InChI=1S/C7H11NO2S/c1-5(9)4-8-6-2-3-11-7(6)10/h6,8H,2-4H2,1H3/t6-/m0/s1 INCHIAUX=CUOHBDRERYNSTC-LURJTMIESA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353375 SCANS=10348 53.56546 18117.078125 55.183281 15347.188477 56.050308 177093.4375 56.87384 17751.462891 58.065922 17626.738281 60.025509 15345.727539 67.054848 27487.873047 67.066422 17897.583984 72.045174 365110.03125 72.081512 36724.214844 73.011383 281775.625 73.052963 613490.3125 73.35582 20456.408203 74.060791 376527.53125 75.027008 123316.5 82.065887 34642.96875 84.081306 66155.4375 85.011169 61414.554688 87.026756 50462.304688 88.022087 35966.25 90.037727 472501.375 92.547974 21695.960938 92.552849 55976.082031 94.065613 164192.59375 99.026703 50132.488281 100.022003 87433.320312 100.076157 40422.507812 100.112534 224894.921875 101.005943 257551.34375 101.042351 1069267.875 102.037773 27630.345703 103.021507 44211.6875 110.096687 59543.8125 111.026558 60766.089844 112.075974 652449.375 114.03756 72923.257812 118.068703 2750769.25 126.0914 32986.488281 128.045639 47503.058594 128.052887 2008248.375 128.066895 31784.804688 128.107025 1385197.5 128.14328 47779.324219 129.036942 890472.125 129.102249 92479.9375 140.069839 34138.347656 146.063309 10899766.0 146.099991 25353.703125 156.047546 398886.5625 156.101868 58511.980469 156.174835 45043.300781 157.031799 26356.179688 174.058212 6027068.5 174.112122 331559.375 174.148712 47018.09375 174.169876 21089.119141 174.185104 68065.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016353376 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13)/t6-,8-/m0/s1 INCHIAUX=HLXHMEVBKJPZFW-XPUUQOCRSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353376 SCANS=10349 56.050339 189094.515625 57.40398 23551.902344 58.06601 39002.753906 61.011761 30391.294922 68.050209 52515.734375 69.070633 546911.4375 70.065697 296917.5 71.049828 198564.203125 71.086372 44425.699219 72.04512 603891.6875 72.081573 268275.90625 73.01136 135390.140625 73.05291 94008.078125 73.065437 43559.339844 74.060738 1513783.75 82.065788 141782.8125 84.081421 97379.601562 85.089302 134376.828125 86.060623 557633.0 86.096947 368889.8125 87.06842 5882559.5 88.022049 558042.8125 88.076248 324755.5625 90.228104 30441.748047 92.550827 95757.070312 94.065567 222445.78125 95.073471 67762.46875 96.081261 116788.09375 100.021973 336068.84375 100.076057 80865.453125 100.112732 28668.035156 101.005867 157545.203125 102.037521 60238.863281 104.052849 42768.453125 107.085716 68946.046875 108.081207 104966.09375 109.065193 74860.28125 110.060081 65679.945312 110.096741 348467.875 111.026497 153203.984375 113.04203 339233.46875 113.084038 56992.976562 114.037331 39365.625 114.054863 39549.878906 114.091568 89110.1875 114.127953 3058256.25 117.036957 87586.804688 119.071831 38919.226562 122.060043 52004.308594 122.096367 102510.398438 124.112022 483096.0625 125.096863 30673.433594 126.09137 940214.875 128.052872 9609053.0 128.06958 192460.515625 128.10701 1586228.125 129.036896 182933.328125 129.102097 40111.636719 130.031845 44981.34375 130.086502 93638.5625 131.0401 29353.912109 139.020721 54924.945312 141.138321 51694.320312 142.069824 46941.03125 142.086456 53520.953125 142.099518 229654.234375 142.104004 163991.46875 142.122574 29521420.0 142.140915 415082.90625 142.158737 994076.125 143.05246 1108271.625 146.061005 57752.632812 147.067169 60050.835938 152.106964 101052.882812 154.086456 136155.53125 156.047516 1016448.375 156.101776 65397.875 160.078888 10677424.0 160.115036 88960.640625 160.132294 194340.0625 166.359177 30069.328125 170.063583 136179.6875 170.117279 648547.875 171.047501 39717.375 171.120926 45061.214844 178.293854 26957.060547 188.073807 15107427.0 188.11084 161096.6875 188.128113 6108813.0 188.146713 819731.4375 188.164246 779477.625 188.183105 89602.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016353377 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13)/t6-,8-/m0/s1 INCHIAUX=HLXHMEVBKJPZFW-XPUUQOCRSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353377 SCANS=10350 56.050282 34720.0 57.070671 26072.140625 58.066002 30818.5 58.697159 20000.628906 59.953751 18077.259766 66.439041 15928.944336 66.634354 20179.626953 69.070633 590690.0625 70.065804 145876.09375 72.045097 52503.964844 72.081337 33931.652344 73.052818 34837.792969 74.054588 25982.78125 74.060753 1733376.375 74.066879 32544.339844 77.694923 20441.242188 82.065498 56147.726562 84.045067 123086.375 84.081383 44484.355469 85.089241 64906.628906 86.060577 232374.828125 86.097023 128658.953125 87.068192 26291.683594 90.014793 18211.96875 92.552963 42339.78125 96.081146 80879.070312 100.076118 71990.773438 100.112968 19018.15625 102.05529 23838.726562 107.085747 85427.148438 109.088631 33431.824219 111.068222 28842.529297 114.091637 299378.4375 114.128014 890848.875 115.063408 49530.632812 116.070976 90540.34375 122.096413 124941.1875 124.075569 134316.84375 124.112129 570616.6875 128.069733 24865.591797 128.10701 26749.941406 130.049774 29648.933594 131.057434 47751.832031 142.068008 27646.310547 142.086655 471927.71875 142.099365 210582.078125 142.104156 157449.0625 142.122604 28001738.0 142.140839 299010.8125 142.144531 88717.242188 142.1586 426035.3125 142.171814 43944.851562 146.059769 25352.775391 152.07048 33394.820312 156.10202 98780.320312 160.079086 177690.546875 160.096588 31146.138672 160.133194 88404.953125 170.068787 17252.796875 170.080872 725498.625 170.117737 31422.488281 188.074081 105482.1875 188.091614 683594.25 188.128052 2458402.0 188.146866 464495.75 188.16452 358012.625 188.1819 33315.402344 202.497772 24093.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016353378 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-6(2)8(9(12)13)10-5-7(3)11/h6,8,10H,4-5H2,1-3H3,(H,12,13)/t6-,8-/m0/s1 INCHIAUX=HLXHMEVBKJPZFW-XPUUQOCRSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353378 SCANS=10351 56.050331 42599.296875 58.066051 7969.618652 59.04998 8706.563477 61.011471 6912.900879 66.02301 5687.509277 68.05011 8102.554688 69.070747 10324.045898 70.065788 78186.984375 71.04995 51781.742188 71.06945 5942.492188 71.073509 7065.984375 71.086212 5388.358398 72.041763 4014.944824 72.045067 175455.0 72.081581 22685.1875 72.805206 4888.101074 73.011238 40188.488281 74.060654 25935.291016 74.097313 8451.936523 79.055 20015.419922 82.065773 25590.763672 84.045433 8786.813477 84.081169 48982.808594 85.010773 6814.390137 85.089119 79668.007812 86.0606 98190.585938 86.097061 21899.626953 87.068413 1595639.875 87.079399 9056.681641 88.022079 187388.15625 88.027206 12796.813477 88.076134 63284.59375 90.091751 9104.617188 91.09539 6982.902832 92.553329 9714.885742 94.065613 72119.882812 95.073578 7500.57666 95.838989 6192.492676 96.045128 14843.820312 96.0812 32718.138672 98.060387 8097.817383 100.02182 69490.835938 100.075867 58835.652344 100.112701 8513.206055 101.006012 27680.710938 101.042557 13815.599609 102.037613 11236.500977 108.081863 5279.872559 109.065117 30266.435547 109.088814 7043.285156 110.06041 23425.642578 110.096817 37489.734375 111.026497 61228.671875 111.080704 13149.119141 112.075844 13966.607422 113.042213 96346.796875 113.084007 10671.536133 114.037529 6612.991699 114.054871 7644.966309 114.091553 106450.632812 114.128021 95691.453125 115.063393 9170.000977 115.092651 10340.823242 116.071091 17398.841797 117.036903 40539.28125 122.060013 21362.146484 122.095978 7052.426758 124.075638 31443.806641 124.112083 62510.09375 126.091339 121046.859375 128.0457 38083.683594 128.052872 1949803.5 128.070587 63956.941406 128.106949 260461.390625 129.03688 71386.203125 129.10231 12432.125977 130.050034 7906.071289 130.086334 47510.550781 130.105957 8955.399414 130.122681 10947.939453 131.057526 11695.574219 138.037384 11421.545898 139.021011 13462.426758 140.106949 63767.671875 141.534149 5207.858887 142.069351 10814.829102 142.074722 9034.367188 142.086395 136912.984375 142.099625 36664.824219 142.10437 42952.875 142.122574 5255648.5 142.141159 25275.023438 142.14566 32366.849609 142.158951 36349.90625 143.040909 13138.222656 143.052429 335834.75 146.059738 29060.865234 152.07074 7004.101562 152.10672 54609.945312 154.086243 44968.355469 156.03447 11526.041016 156.047546 311228.375 156.10141 31636.171875 158.508423 6795.431641 160.078888 2051033.625 160.106369 10084.006836 160.132782 15203.460938 164.321106 6362.05957 170.063385 17169.984375 170.081024 66016.734375 170.117416 150424.9375 170.134094 8747.317383 171.047104 8868.052734 184.206131 7264.755859 188.039398 16840.8125 188.073868 2923945.5 188.090332 104688.648438 188.110703 67917.890625 188.127945 1539303.875 188.146301 101253.25 188.164337 83597.65625 188.182465 48989.363281 188.200394 14191.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016353379 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-6(2)8(9(12)13)10-7(3)5-11/h5-8,10H,4H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=ZVXAEQYMEQFXHU-PPSBICQBSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353379 SCANS=10352 56.050339 189094.515625 57.40398 23551.902344 58.06601 39002.753906 61.011761 30391.294922 68.050209 52515.734375 69.070633 546911.4375 70.065697 296917.5 71.049828 198564.203125 71.086372 44425.699219 72.04512 603891.6875 72.081573 268275.90625 73.01136 135390.140625 73.05291 94008.078125 73.065437 43559.339844 74.060738 1513783.75 82.065788 141782.8125 84.081421 97379.601562 85.089302 134376.828125 86.060623 557633.0 86.096947 368889.8125 87.06842 5882559.5 88.022049 558042.8125 88.076248 324755.5625 90.228104 30441.748047 92.550827 95757.070312 94.065567 222445.78125 95.073471 67762.46875 96.081261 116788.09375 100.021973 336068.84375 100.076057 80865.453125 100.112732 28668.035156 101.005867 157545.203125 102.037521 60238.863281 104.052849 42768.453125 107.085716 68946.046875 108.081207 104966.09375 109.065193 74860.28125 110.060081 65679.945312 110.096741 348467.875 111.026497 153203.984375 113.04203 339233.46875 113.084038 56992.976562 114.037331 39365.625 114.054863 39549.878906 114.091568 89110.1875 114.127953 3058256.25 117.036957 87586.804688 119.071831 38919.226562 122.060043 52004.308594 122.096367 102510.398438 124.112022 483096.0625 125.096863 30673.433594 126.09137 940214.875 128.052872 9609053.0 128.06958 192460.515625 128.10701 1586228.125 129.036896 182933.328125 129.102097 40111.636719 130.031845 44981.34375 130.086502 93638.5625 131.0401 29353.912109 139.020721 54924.945312 141.138321 51694.320312 142.069824 46941.03125 142.086456 53520.953125 142.099518 229654.234375 142.104004 163991.46875 142.122574 29521420.0 142.140915 415082.90625 142.158737 994076.125 143.05246 1108271.625 146.061005 57752.632812 147.067169 60050.835938 152.106964 101052.882812 154.086456 136155.53125 156.047516 1016448.375 156.101776 65397.875 160.078888 10677424.0 160.115036 88960.640625 160.132294 194340.0625 166.359177 30069.328125 170.063583 136179.6875 170.117279 648547.875 171.047501 39717.375 171.120926 45061.214844 178.293854 26957.060547 188.073807 15107427.0 188.11084 161096.6875 188.128113 6108813.0 188.146713 819731.4375 188.164246 779477.625 188.183105 89602.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016353380 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-6(2)8(9(12)13)10-7(3)5-11/h5-8,10H,4H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=ZVXAEQYMEQFXHU-PPSBICQBSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1151 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353380 SCANS=10353 56.050282 34720.0 57.070671 26072.140625 58.066002 30818.5 58.697159 20000.628906 59.953751 18077.259766 66.439041 15928.944336 66.634354 20179.626953 69.070633 590690.0625 70.065804 145876.09375 72.045097 52503.964844 72.081337 33931.652344 73.052818 34837.792969 74.054588 25982.78125 74.060753 1733376.375 74.066879 32544.339844 77.694923 20441.242188 82.065498 56147.726562 84.045067 123086.375 84.081383 44484.355469 85.089241 64906.628906 86.060577 232374.828125 86.097023 128658.953125 87.068192 26291.683594 90.014793 18211.96875 92.552963 42339.78125 96.081146 80879.070312 100.076118 71990.773438 100.112968 19018.15625 102.05529 23838.726562 107.085747 85427.148438 109.088631 33431.824219 111.068222 28842.529297 114.091637 299378.4375 114.128014 890848.875 115.063408 49530.632812 116.070976 90540.34375 122.096413 124941.1875 124.075569 134316.84375 124.112129 570616.6875 128.069733 24865.591797 128.10701 26749.941406 130.049774 29648.933594 131.057434 47751.832031 142.068008 27646.310547 142.086655 471927.71875 142.099365 210582.078125 142.104156 157449.0625 142.122604 28001738.0 142.140839 299010.8125 142.144531 88717.242188 142.1586 426035.3125 142.171814 43944.851562 146.059769 25352.775391 152.07048 33394.820312 156.10202 98780.320312 160.079086 177690.546875 160.096588 31146.138672 160.133194 88404.953125 170.068787 17252.796875 170.080872 725498.625 170.117737 31422.488281 188.074081 105482.1875 188.091614 683594.25 188.128052 2458402.0 188.146866 464495.75 188.16452 358012.625 188.1819 33315.402344 202.497772 24093.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016353381 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C9H17NO3/c1-4-6(2)8(9(12)13)10-7(3)5-11/h5-8,10H,4H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=ZVXAEQYMEQFXHU-PPSBICQBSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353381 SCANS=10354 56.050331 42599.296875 58.066051 7969.618652 59.04998 8706.563477 61.011471 6912.900879 66.02301 5687.509277 68.05011 8102.554688 69.070747 10324.045898 70.065788 78186.984375 71.04995 51781.742188 71.06945 5942.492188 71.073509 7065.984375 71.086212 5388.358398 72.041763 4014.944824 72.045067 175455.0 72.081581 22685.1875 72.805206 4888.101074 73.011238 40188.488281 74.060654 25935.291016 74.097313 8451.936523 79.055 20015.419922 82.065773 25590.763672 84.045433 8786.813477 84.081169 48982.808594 85.010773 6814.390137 85.089119 79668.007812 86.0606 98190.585938 86.097061 21899.626953 87.068413 1595639.875 87.079399 9056.681641 88.022079 187388.15625 88.027206 12796.813477 88.076134 63284.59375 90.091751 9104.617188 91.09539 6982.902832 92.553329 9714.885742 94.065613 72119.882812 95.073578 7500.57666 95.838989 6192.492676 96.045128 14843.820312 96.0812 32718.138672 98.060387 8097.817383 100.02182 69490.835938 100.075867 58835.652344 100.112701 8513.206055 101.006012 27680.710938 101.042557 13815.599609 102.037613 11236.500977 108.081863 5279.872559 109.065117 30266.435547 109.088814 7043.285156 110.06041 23425.642578 110.096817 37489.734375 111.026497 61228.671875 111.080704 13149.119141 112.075844 13966.607422 113.042213 96346.796875 113.084007 10671.536133 114.037529 6612.991699 114.054871 7644.966309 114.091553 106450.632812 114.128021 95691.453125 115.063393 9170.000977 115.092651 10340.823242 116.071091 17398.841797 117.036903 40539.28125 122.060013 21362.146484 122.095978 7052.426758 124.075638 31443.806641 124.112083 62510.09375 126.091339 121046.859375 128.0457 38083.683594 128.052872 1949803.5 128.070587 63956.941406 128.106949 260461.390625 129.03688 71386.203125 129.10231 12432.125977 130.050034 7906.071289 130.086334 47510.550781 130.105957 8955.399414 130.122681 10947.939453 131.057526 11695.574219 138.037384 11421.545898 139.021011 13462.426758 140.106949 63767.671875 141.534149 5207.858887 142.069351 10814.829102 142.074722 9034.367188 142.086395 136912.984375 142.099625 36664.824219 142.10437 42952.875 142.122574 5255648.5 142.141159 25275.023438 142.14566 32366.849609 142.158951 36349.90625 143.040909 13138.222656 143.052429 335834.75 146.059738 29060.865234 152.07074 7004.101562 152.10672 54609.945312 154.086243 44968.355469 156.03447 11526.041016 156.047546 311228.375 156.10141 31636.171875 158.508423 6795.431641 160.078888 2051033.625 160.106369 10084.006836 160.132782 15203.460938 164.321106 6362.05957 170.063385 17169.984375 170.081024 66016.734375 170.117416 150424.9375 170.134094 8747.317383 171.047104 8868.052734 184.206131 7264.755859 188.039398 16840.8125 188.073868 2923945.5 188.090332 104688.648438 188.110703 67917.890625 188.127945 1539303.875 188.146301 101253.25 188.164337 83597.65625 188.182465 48989.363281 188.200394 14191.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016353382 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(6-12)11-5-3-2-4-8(10)9(13)14/h6-8,11H,2-5,10H2,1H3,(H,13,14) INCHIAUX=VBMXIMQNIRYKMK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353382 SCANS=10355 54.29578 9778.814453 58.059952 17627.416016 58.065979 3391961.5 60.174931 10554.952148 62.591499 10997.157227 69.070572 27620.068359 70.065727 33669.398438 72.045143 48407.0625 72.081512 226247.6875 84.012604 10569.410156 84.081253 32088.119141 86.096947 264022.25 87.068314 65079.949219 87.100273 41545.15625 88.071808 27714.208984 89.042351 16428.539062 92.553383 37467.871094 100.076103 20802.279297 101.071442 74104.054688 114.127747 19495.597656 114.964157 11922.725586 116.052917 27967.792969 116.107277 19055.798828 118.086433 880468.0625 118.093063 16927.611328 125.114998 34749.6875 126.091209 56716.6875 126.127747 421228.5625 127.094543 35736.304688 128.097641 25233.603516 128.107025 515573.03125 129.110092 15076.665039 130.12265 15691.603516 143.125671 24410.953125 144.047379 42402.019531 144.065231 43147.523438 144.101501 35068.707031 144.138062 152028.015625 145.132843 48667.8125 145.830627 12722.700195 153.102249 30513.806641 156.138977 25411.513672 157.105804 17637.957031 157.131088 348911.34375 157.142426 148183.40625 158.117279 19105.007812 171.112396 229858.609375 175.096771 14478.391602 185.073395 21102.333984 185.099365 18966.904297 185.127655 102798.164062 185.136353 65866.6875 185.164566 1127898.625 185.179047 16918.042969 203.085129 304758.09375 203.138245 2910147.25 203.175079 3366647.75 203.191956 46045.539062 203.20488 43266.074219 203.213791 20038.068359 208.602066 13006.802734 222.927582 13489.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016353383 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(6-12)11-5-3-2-4-8(10)9(13)14/h6-8,11H,2-5,10H2,1H3,(H,13,14) INCHIAUX=VBMXIMQNIRYKMK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353383 SCANS=10356 53.631771 4327.602539 58.06596 1548572.625 58.134258 4190.057129 63.299278 4359.615723 69.70018 5142.673828 70.065788 6037.022461 72.081497 8346.829102 85.483521 4978.421387 86.060783 6531.572754 92.550819 11702.076172 100.076103 12516.196289 101.071274 41305.992188 101.077713 7048.953613 103.021423 7645.28418 125.079063 20996.660156 126.090729 7218.757812 128.106781 15274.413086 129.11026 17872.701172 130.049713 8113.936035 130.122849 5881.390625 131.089462 6595.261719 139.093842 5783.37793 140.070389 8538.40332 143.089294 10076.015625 144.097275 9151.550781 145.072418 9537.0625 146.076233 12119.988281 153.073425 16484.785156 156.102234 8257.011719 157.105713 68442.859375 157.132645 56082.886719 158.117538 8422.013672 170.079926 7634.619629 171.084274 53859.164062 171.112183 18061.113281 185.074188 7483.648438 185.099686 21993.851562 185.13591 9590.020508 203.084244 217795.53125 203.109177 87749.390625 203.138474 1590209.0 203.176086 27782.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016353384 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(6-12)11-5-3-2-4-8(10)9(13)14/h6-8,11H,2-5,10H2,1H3,(H,13,14) INCHIAUX=VBMXIMQNIRYKMK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353384 SCANS=10357 50.629169 5962.36377 50.784142 6635.516602 50.793179 7785.597168 54.394051 6090.037598 55.550678 6599.480957 58.060051 27579.716797 58.06599 3100433.75 58.07085 9982.148438 58.071869 14967.008789 60.04528 13660.999023 64.821114 6590.672363 72.045036 57531.640625 72.081543 69396.171875 76.076477 7707.839355 84.077133 8811.587891 84.081329 47113.09375 85.084473 7608.195801 86.060692 54660.363281 86.096977 215302.34375 87.100357 7301.473145 89.736076 8667.791992 92.547829 13825.263672 92.554077 23680.964844 101.071472 19588.173828 101.079048 7519.833496 104.070808 9979.445312 106.554176 7644.556641 112.076019 8123.322266 118.086411 280593.125 124.076202 17863.603516 125.079437 13964.56543 126.091316 17980.871094 126.120201 5594.743652 126.127731 462173.40625 128.10701 524268.9375 129.078735 15082.737305 130.050003 37289.648438 130.082581 10779.117188 131.090134 7736.021973 139.095047 16756.285156 140.070465 165671.734375 143.154282 23683.384766 143.291382 8590.787109 144.13826 137777.4375 145.133072 36691.003906 146.077057 15901.339844 156.101929 10340.277344 157.105881 77381.234375 157.13295 243291.609375 158.063324 17177.400391 169.533966 8637.619141 171.084061 66329.0625 185.100433 43156.050781 185.128799 28667.650391 185.147217 17501.617188 185.164658 1217276.375 186.059723 14608.051758 186.076141 57827.976562 203.08754 106449.632812 203.109085 102219.179688 203.13887 3326468.75 203.17514 3630281.75 219.135483 8940.09668 END IONS BEGIN IONS TITLE=CCMSLIB00016353385 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(6-12)11-8(9(13)14)4-2-3-5-10/h6-8,11H,2-5,10H2,1H3,(H,13,14) INCHIAUX=SVINQZLFLFQDQE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353385 SCANS=10358 54.29578 9778.814453 58.059952 17627.416016 58.065979 3391961.5 60.174931 10554.952148 62.591499 10997.157227 69.070572 27620.068359 70.065727 33669.398438 72.045143 48407.0625 72.081512 226247.6875 84.012604 10569.410156 84.081253 32088.119141 86.096947 264022.25 87.068314 65079.949219 87.100273 41545.15625 88.071808 27714.208984 89.042351 16428.539062 92.553383 37467.871094 100.076103 20802.279297 101.071442 74104.054688 114.127747 19495.597656 114.964157 11922.725586 116.052917 27967.792969 116.107277 19055.798828 118.086433 880468.0625 118.093063 16927.611328 125.114998 34749.6875 126.091209 56716.6875 126.127747 421228.5625 127.094543 35736.304688 128.097641 25233.603516 128.107025 515573.03125 129.110092 15076.665039 130.12265 15691.603516 143.125671 24410.953125 144.047379 42402.019531 144.065231 43147.523438 144.101501 35068.707031 144.138062 152028.015625 145.132843 48667.8125 145.830627 12722.700195 153.102249 30513.806641 156.138977 25411.513672 157.105804 17637.957031 157.131088 348911.34375 157.142426 148183.40625 158.117279 19105.007812 171.112396 229858.609375 175.096771 14478.391602 185.073395 21102.333984 185.099365 18966.904297 185.127655 102798.164062 185.136353 65866.6875 185.164566 1127898.625 185.179047 16918.042969 203.085129 304758.09375 203.138245 2910147.25 203.175079 3366647.75 203.191956 46045.539062 203.20488 43266.074219 203.213791 20038.068359 208.602066 13006.802734 222.927582 13489.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016353386 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(6-12)11-8(9(13)14)4-2-3-5-10/h6-8,11H,2-5,10H2,1H3,(H,13,14) INCHIAUX=SVINQZLFLFQDQE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353386 SCANS=10359 53.631771 4327.602539 58.06596 1548572.625 58.134258 4190.057129 63.299278 4359.615723 69.70018 5142.673828 70.065788 6037.022461 72.081497 8346.829102 85.483521 4978.421387 86.060783 6531.572754 92.550819 11702.076172 100.076103 12516.196289 101.071274 41305.992188 101.077713 7048.953613 103.021423 7645.28418 125.079063 20996.660156 126.090729 7218.757812 128.106781 15274.413086 129.11026 17872.701172 130.049713 8113.936035 130.122849 5881.390625 131.089462 6595.261719 139.093842 5783.37793 140.070389 8538.40332 143.089294 10076.015625 144.097275 9151.550781 145.072418 9537.0625 146.076233 12119.988281 153.073425 16484.785156 156.102234 8257.011719 157.105713 68442.859375 157.132645 56082.886719 158.117538 8422.013672 170.079926 7634.619629 171.084274 53859.164062 171.112183 18061.113281 185.074188 7483.648438 185.099686 21993.851562 185.13591 9590.020508 203.084244 217795.53125 203.109177 87749.390625 203.138474 1590209.0 203.176086 27782.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016353387 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCCCN)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(6-12)11-8(9(13)14)4-2-3-5-10/h6-8,11H,2-5,10H2,1H3,(H,13,14) INCHIAUX=SVINQZLFLFQDQE-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353387 SCANS=10360 50.629169 5962.36377 50.784142 6635.516602 50.793179 7785.597168 54.394051 6090.037598 55.550678 6599.480957 58.060051 27579.716797 58.06599 3100433.75 58.07085 9982.148438 58.071869 14967.008789 60.04528 13660.999023 64.821114 6590.672363 72.045036 57531.640625 72.081543 69396.171875 76.076477 7707.839355 84.077133 8811.587891 84.081329 47113.09375 85.084473 7608.195801 86.060692 54660.363281 86.096977 215302.34375 87.100357 7301.473145 89.736076 8667.791992 92.547829 13825.263672 92.554077 23680.964844 101.071472 19588.173828 101.079048 7519.833496 104.070808 9979.445312 106.554176 7644.556641 112.076019 8123.322266 118.086411 280593.125 124.076202 17863.603516 125.079437 13964.56543 126.091316 17980.871094 126.120201 5594.743652 126.127731 462173.40625 128.10701 524268.9375 129.078735 15082.737305 130.050003 37289.648438 130.082581 10779.117188 131.090134 7736.021973 139.095047 16756.285156 140.070465 165671.734375 143.154282 23683.384766 143.291382 8590.787109 144.13826 137777.4375 145.133072 36691.003906 146.077057 15901.339844 156.101929 10340.277344 157.105881 77381.234375 157.13295 243291.609375 158.063324 17177.400391 169.533966 8637.619141 171.084061 66329.0625 185.100433 43156.050781 185.128799 28667.650391 185.147217 17501.617188 185.164658 1217276.375 186.059723 14608.051758 186.076141 57827.976562 203.08754 106449.632812 203.109085 102219.179688 203.13887 3326468.75 203.17514 3630281.75 219.135483 8940.09668 END IONS BEGIN IONS TITLE=CCMSLIB00016353388 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h8,11H,2-6,10H2,1H3,(H,13,14) INCHIAUX=HHNPKRUVIGOOII-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353388 SCANS=10361 54.29578 9778.814453 58.059952 17627.416016 58.065979 3391961.5 60.174931 10554.952148 62.591499 10997.157227 69.070572 27620.068359 70.065727 33669.398438 72.045143 48407.0625 72.081512 226247.6875 84.012604 10569.410156 84.081253 32088.119141 86.096947 264022.25 87.068314 65079.949219 87.100273 41545.15625 88.071808 27714.208984 89.042351 16428.539062 92.553383 37467.871094 100.076103 20802.279297 101.071442 74104.054688 114.127747 19495.597656 114.964157 11922.725586 116.052917 27967.792969 116.107277 19055.798828 118.086433 880468.0625 118.093063 16927.611328 125.114998 34749.6875 126.091209 56716.6875 126.127747 421228.5625 127.094543 35736.304688 128.097641 25233.603516 128.107025 515573.03125 129.110092 15076.665039 130.12265 15691.603516 143.125671 24410.953125 144.047379 42402.019531 144.065231 43147.523438 144.101501 35068.707031 144.138062 152028.015625 145.132843 48667.8125 145.830627 12722.700195 153.102249 30513.806641 156.138977 25411.513672 157.105804 17637.957031 157.131088 348911.34375 157.142426 148183.40625 158.117279 19105.007812 171.112396 229858.609375 175.096771 14478.391602 185.073395 21102.333984 185.099365 18966.904297 185.127655 102798.164062 185.136353 65866.6875 185.164566 1127898.625 185.179047 16918.042969 203.085129 304758.09375 203.138245 2910147.25 203.175079 3366647.75 203.191956 46045.539062 203.20488 43266.074219 203.213791 20038.068359 208.602066 13006.802734 222.927582 13489.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016353389 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h8,11H,2-6,10H2,1H3,(H,13,14) INCHIAUX=HHNPKRUVIGOOII-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353389 SCANS=10362 53.631771 4327.602539 58.06596 1548572.625 58.134258 4190.057129 63.299278 4359.615723 69.70018 5142.673828 70.065788 6037.022461 72.081497 8346.829102 85.483521 4978.421387 86.060783 6531.572754 92.550819 11702.076172 100.076103 12516.196289 101.071274 41305.992188 101.077713 7048.953613 103.021423 7645.28418 125.079063 20996.660156 126.090729 7218.757812 128.106781 15274.413086 129.11026 17872.701172 130.049713 8113.936035 130.122849 5881.390625 131.089462 6595.261719 139.093842 5783.37793 140.070389 8538.40332 143.089294 10076.015625 144.097275 9151.550781 145.072418 9537.0625 146.076233 12119.988281 153.073425 16484.785156 156.102234 8257.011719 157.105713 68442.859375 157.132645 56082.886719 158.117538 8422.013672 170.079926 7634.619629 171.084274 53859.164062 171.112183 18061.113281 185.074188 7483.648438 185.099686 21993.851562 185.13591 9590.020508 203.084244 217795.53125 203.109177 87749.390625 203.138474 1590209.0 203.176086 27782.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016353390 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(12)6-11-5-3-2-4-8(10)9(13)14/h8,11H,2-6,10H2,1H3,(H,13,14) INCHIAUX=HHNPKRUVIGOOII-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353390 SCANS=10363 50.629169 5962.36377 50.784142 6635.516602 50.793179 7785.597168 54.394051 6090.037598 55.550678 6599.480957 58.060051 27579.716797 58.06599 3100433.75 58.07085 9982.148438 58.071869 14967.008789 60.04528 13660.999023 64.821114 6590.672363 72.045036 57531.640625 72.081543 69396.171875 76.076477 7707.839355 84.077133 8811.587891 84.081329 47113.09375 85.084473 7608.195801 86.060692 54660.363281 86.096977 215302.34375 87.100357 7301.473145 89.736076 8667.791992 92.547829 13825.263672 92.554077 23680.964844 101.071472 19588.173828 101.079048 7519.833496 104.070808 9979.445312 106.554176 7644.556641 112.076019 8123.322266 118.086411 280593.125 124.076202 17863.603516 125.079437 13964.56543 126.091316 17980.871094 126.120201 5594.743652 126.127731 462173.40625 128.10701 524268.9375 129.078735 15082.737305 130.050003 37289.648438 130.082581 10779.117188 131.090134 7736.021973 139.095047 16756.285156 140.070465 165671.734375 143.154282 23683.384766 143.291382 8590.787109 144.13826 137777.4375 145.133072 36691.003906 146.077057 15901.339844 156.101929 10340.277344 157.105881 77381.234375 157.13295 243291.609375 158.063324 17177.400391 169.533966 8637.619141 171.084061 66329.0625 185.100433 43156.050781 185.128799 28667.650391 185.147217 17501.617188 185.164658 1217276.375 186.059723 14608.051758 186.076141 57827.976562 203.08754 106449.632812 203.109085 102219.179688 203.13887 3326468.75 203.17514 3630281.75 219.135483 8940.09668 END IONS BEGIN IONS TITLE=CCMSLIB00016353391 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(12)6-11-8(9(13)14)4-2-3-5-10/h8,11H,2-6,10H2,1H3,(H,13,14) INCHIAUX=ACEHWAXOSOTKOB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353391 SCANS=10364 54.29578 9778.814453 58.059952 17627.416016 58.065979 3391961.5 60.174931 10554.952148 62.591499 10997.157227 69.070572 27620.068359 70.065727 33669.398438 72.045143 48407.0625 72.081512 226247.6875 84.012604 10569.410156 84.081253 32088.119141 86.096947 264022.25 87.068314 65079.949219 87.100273 41545.15625 88.071808 27714.208984 89.042351 16428.539062 92.553383 37467.871094 100.076103 20802.279297 101.071442 74104.054688 114.127747 19495.597656 114.964157 11922.725586 116.052917 27967.792969 116.107277 19055.798828 118.086433 880468.0625 118.093063 16927.611328 125.114998 34749.6875 126.091209 56716.6875 126.127747 421228.5625 127.094543 35736.304688 128.097641 25233.603516 128.107025 515573.03125 129.110092 15076.665039 130.12265 15691.603516 143.125671 24410.953125 144.047379 42402.019531 144.065231 43147.523438 144.101501 35068.707031 144.138062 152028.015625 145.132843 48667.8125 145.830627 12722.700195 153.102249 30513.806641 156.138977 25411.513672 157.105804 17637.957031 157.131088 348911.34375 157.142426 148183.40625 158.117279 19105.007812 171.112396 229858.609375 175.096771 14478.391602 185.073395 21102.333984 185.099365 18966.904297 185.127655 102798.164062 185.136353 65866.6875 185.164566 1127898.625 185.179047 16918.042969 203.085129 304758.09375 203.138245 2910147.25 203.175079 3366647.75 203.191956 46045.539062 203.20488 43266.074219 203.213791 20038.068359 208.602066 13006.802734 222.927582 13489.086914 END IONS BEGIN IONS TITLE=CCMSLIB00016353392 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(12)6-11-8(9(13)14)4-2-3-5-10/h8,11H,2-6,10H2,1H3,(H,13,14) INCHIAUX=ACEHWAXOSOTKOB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353392 SCANS=10365 53.631771 4327.602539 58.06596 1548572.625 58.134258 4190.057129 63.299278 4359.615723 69.70018 5142.673828 70.065788 6037.022461 72.081497 8346.829102 85.483521 4978.421387 86.060783 6531.572754 92.550819 11702.076172 100.076103 12516.196289 101.071274 41305.992188 101.077713 7048.953613 103.021423 7645.28418 125.079063 20996.660156 126.090729 7218.757812 128.106781 15274.413086 129.11026 17872.701172 130.049713 8113.936035 130.122849 5881.390625 131.089462 6595.261719 139.093842 5783.37793 140.070389 8538.40332 143.089294 10076.015625 144.097275 9151.550781 145.072418 9537.0625 146.076233 12119.988281 153.073425 16484.785156 156.102234 8257.011719 157.105713 68442.859375 157.132645 56082.886719 158.117538 8422.013672 170.079926 7634.619629 171.084274 53859.164062 171.112183 18061.113281 185.074188 7483.648438 185.099686 21993.851562 185.13591 9590.020508 203.084244 217795.53125 203.109177 87749.390625 203.138474 1590209.0 203.176086 27782.369141 END IONS BEGIN IONS TITLE=CCMSLIB00016353393 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C9H18N2O3/c1-7(12)6-11-8(9(13)14)4-2-3-5-10/h8,11H,2-6,10H2,1H3,(H,13,14) INCHIAUX=ACEHWAXOSOTKOB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353393 SCANS=10366 50.629169 5962.36377 50.784142 6635.516602 50.793179 7785.597168 54.394051 6090.037598 55.550678 6599.480957 58.060051 27579.716797 58.06599 3100433.75 58.07085 9982.148438 58.071869 14967.008789 60.04528 13660.999023 64.821114 6590.672363 72.045036 57531.640625 72.081543 69396.171875 76.076477 7707.839355 84.077133 8811.587891 84.081329 47113.09375 85.084473 7608.195801 86.060692 54660.363281 86.096977 215302.34375 87.100357 7301.473145 89.736076 8667.791992 92.547829 13825.263672 92.554077 23680.964844 101.071472 19588.173828 101.079048 7519.833496 104.070808 9979.445312 106.554176 7644.556641 112.076019 8123.322266 118.086411 280593.125 124.076202 17863.603516 125.079437 13964.56543 126.091316 17980.871094 126.120201 5594.743652 126.127731 462173.40625 128.10701 524268.9375 129.078735 15082.737305 130.050003 37289.648438 130.082581 10779.117188 131.090134 7736.021973 139.095047 16756.285156 140.070465 165671.734375 143.154282 23683.384766 143.291382 8590.787109 144.13826 137777.4375 145.133072 36691.003906 146.077057 15901.339844 156.101929 10340.277344 157.105881 77381.234375 157.13295 243291.609375 158.063324 17177.400391 169.533966 8637.619141 171.084061 66329.0625 185.100433 43156.050781 185.128799 28667.650391 185.147217 17501.617188 185.164658 1217276.375 186.059723 14608.051758 186.076141 57827.976562 203.08754 106449.632812 203.109085 102219.179688 203.13887 3326468.75 203.17514 3630281.75 219.135483 8940.09668 END IONS BEGIN IONS TITLE=CCMSLIB00016353394 PEPMASS=206.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-6(5-10)9-7(8(11)12)3-4-13-2/h5-7,9H,3-4H2,1-2H3,(H,11,12)/t6?,7-/m0/s1 INCHIAUX=GGMJGFJQCKTYBE-MLWJPKLSSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353394 SCANS=10367 55.05526 60600.699219 55.16539 53555.535156 56.05035 222805.609375 57.591789 56890.609375 58.065941 173632.0 60.60704 63166.902344 61.01141 1610688.75 61.01437 91245.210938 68.050201 151671.359375 69.070503 194434.875 70.065826 117779.695312 72.044991 253872.765625 72.081444 1784043.625 73.052887 233214.125 74.060623 102705.664062 76.739616 66643.859375 79.103256 62234.660156 79.30864 70871.34375 82.065948 88042.5625 84.045097 96463.3125 84.081299 417017.5 85.028908 163677.15625 86.060562 295126.75 86.097069 98696.109375 87.026787 715717.1875 87.062859 94694.554688 87.068359 2870616.75 88.076111 70270.617188 89.042549 479752.65625 89.060173 240831.296875 90.983124 67980.625 92.549507 93395.679688 92.554062 85678.132812 93.070641 86971.554688 94.065353 94321.242188 97.818604 70879.648438 100.07608 193979.828125 100.11245 1504611.0 102.787422 73157.148438 104.053078 926178.4375 105.037277 174416.796875 105.070427 94995.398438 108.081177 461265.09375 110.096741 1441309.75 112.075882 20141750.0 114.055229 162844.703125 114.127991 798085.6875 116.071808 68573.5 120.080887 344419.78125 128.070297 175063.765625 128.106964 11314899.0 130.04982 149180.515625 130.086594 374930.25 131.049057 88161.375 132.065521 830222.0625 132.084 1956640.125 133.031662 13983663.0 138.090942 167644.8125 140.070618 107044.195312 142.086014 140216.671875 142.122498 13889551.0 146.080719 88484.820312 146.117432 207184.046875 156.101517 356627.75 158.0811 757725.9375 160.078842 34432160.0 160.101288 156684.21875 160.111389 2005287.125 160.131622 711979.375 174.112228 8241548.5 188.07341 236789.28125 188.127884 21538850.0 206.084274 7658777.5 206.116989 668365.25 206.138168 256313.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016353395 PEPMASS=206.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-6(5-10)9-7(8(11)12)3-4-13-2/h5-7,9H,3-4H2,1-2H3,(H,11,12)/t6?,7-/m0/s1 INCHIAUX=GGMJGFJQCKTYBE-MLWJPKLSSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353395 SCANS=10368 56.050339 271673.71875 58.066002 41537.9375 59.050079 39660.632812 59.089729 23358.128906 61.011459 38556.882812 68.050461 45413.152344 70.06588 130267.0 71.049843 155726.1875 72.04509 486575.28125 72.081512 316384.25 73.011253 287013.6875 73.053017 240440.828125 73.065483 96441.859375 73.382019 28204.802734 74.060829 194856.484375 75.02697 77367.78125 79.055023 41713.285156 82.065811 122050.0 84.081413 44803.96875 85.011337 62110.828125 86.060623 111229.9375 87.026901 71957.648438 87.068428 4021058.0 88.022118 761216.5625 88.076202 108973.757812 89.060173 45496.894531 90.037712 293133.28125 92.552292 90859.125 93.070503 53236.753906 94.065666 189468.125 95.073227 31496.884766 96.081337 56481.964844 99.026756 57245.605469 100.021896 584872.0 100.07608 39054.578125 100.112473 248288.015625 101.005981 147412.5625 101.042358 470202.0 102.037247 38899.414062 102.055763 43578.261719 104.052834 29535.398438 108.081139 106359.210938 109.065163 73009.398438 110.060654 68361.617188 110.096748 328429.8125 111.026482 182158.75 112.075912 421287.8125 113.042343 280304.71875 114.03727 51847.59375 114.055367 66237.328125 114.12825 32569.128906 116.070961 30087.09375 117.037216 104213.929688 118.068733 1687318.125 118.075462 29239.876953 122.060303 51790.429688 126.091019 139130.5625 128.033051 113451.28125 128.037598 51975.46875 128.052902 16300606.0 128.072235 98984.773438 128.106995 1974705.75 129.03688 526465.9375 130.086487 404897.625 132.084045 85415.71875 133.031952 287076.25 138.036179 40028.84375 142.086044 77826.53125 142.111053 72593.757812 142.122589 2352535.0 142.134171 37491.273438 143.052444 973287.8125 146.063324 9688991.0 146.082016 223282.109375 146.087723 38358.191406 146.117249 276011.625 148.042557 1193326.0 148.051407 23683.705078 154.086151 192648.3125 156.034424 39665.332031 156.047577 1492208.625 156.102249 61828.265625 157.031876 39944.515625 160.078918 5625986.0 160.132645 178602.140625 170.063919 44784.105469 170.117523 116238.164062 171.047943 46854.65625 174.058197 9690397.0 174.1008 34874.488281 174.112213 1554862.125 174.127625 53909.328125 178.089218 37830.03125 186.827347 35112.933594 188.038361 170652.25 188.073853 29269282.0 188.109772 166207.453125 188.127945 4482561.5 206.084412 4098730.0 206.100708 147805.34375 206.122437 57838.410156 206.138428 764317.1875 206.189651 44430.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016353396 PEPMASS=206.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)C=O)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-6(5-10)9-7(8(11)12)3-4-13-2/h5-7,9H,3-4H2,1-2H3,(H,11,12)/t6?,7-/m0/s1 INCHIAUX=GGMJGFJQCKTYBE-MLWJPKLSSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353396 SCANS=10369 52.680611 5551.583496 56.05032 51288.144531 58.04998 7127.243164 58.06599 8366.953125 61.011509 25117.425781 68.050323 6673.799316 71.049896 24439.136719 72.04512 45410.984375 72.081512 38784.222656 72.632721 6937.005859 73.011269 43305.578125 73.052948 33528.902344 73.065521 12450.72168 74.060799 26912.097656 75.027031 22041.576172 77.595833 7106.890137 82.065804 23416.941406 82.460693 8288.263672 84.081429 23443.591797 85.011177 12414.927734 86.060471 41173.988281 86.096527 9549.30957 87.026711 29100.681641 87.062927 9572.302734 87.068367 394069.375 87.073952 10081.494141 87.918777 7728.879883 88.016617 10773.410156 88.022087 178846.25 88.039833 8804.216797 88.076332 10550.170898 89.042343 45556.640625 89.060417 14297.387695 90.03772 48004.136719 92.549713 10595.679688 94.06562 32107.707031 95.07354 9048.333008 100.021828 140607.1875 100.112503 39632.382812 101.042267 78549.632812 102.037537 13946.322266 102.055183 13060.017578 104.053169 42744.484375 108.080711 15371.966797 109.065712 8036.806152 110.060112 7567.208008 110.096687 39369.289062 111.026482 30127.804688 112.075958 122316.1875 113.042229 31391.009766 114.037163 9945.6875 114.12793 21805.931641 114.385353 7030.509766 115.943802 6654.210938 116.070923 10049.742188 117.036957 12370.449219 118.068703 308447.78125 120.011887 11687.368164 126.0914 25485.111328 128.033066 25346.830078 128.03775 15197.670898 128.052841 3489942.5 128.068558 30918.083984 128.072128 13226.000977 128.106949 253791.921875 129.036774 81824.007812 130.068985 8817.451172 130.086487 16851.167969 132.065704 18578.017578 132.084183 68941.171875 133.031677 207433.15625 133.041306 14174.064453 140.071259 7229.464355 142.085892 44785.527344 142.111206 13649.350586 142.122513 363358.875 142.134033 7277.193848 143.05249 113590.34375 144.083633 8783.804688 146.054016 17450.443359 146.063232 1403082.125 146.079987 132062.453125 146.098923 10424.272461 146.117249 17093.3125 148.03038 17749.871094 148.04245 346878.375 154.085876 17444.777344 154.122299 7929.253418 156.034882 8897.688477 156.047516 207686.921875 156.101913 9622.547852 157.478546 7283.050781 159.07045 18983.9375 160.078857 867390.5625 160.133163 33102.839844 166.161896 7016.706543 170.117554 8516.232422 174.046692 15940.249023 174.058121 955364.75 174.112244 192970.4375 177.009888 7276.986816 178.072739 16133.925781 178.089096 10550.974609 185.408859 7273.277344 188.038086 44756.558594 188.073746 6151174.0 188.110077 294684.875 188.128052 556845.4375 188.1633 12128.450195 204.015488 7015.084961 206.06871 18385.773438 206.08432 994148.6875 206.101013 55940.476562 206.120438 36570.039062 206.138275 35375.691406 206.190628 41439.964844 208.441727 6885.454102 END IONS BEGIN IONS TITLE=CCMSLIB00016353397 PEPMASS=206.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-6(10)5-9-7(8(11)12)3-4-13-2/h7,9H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1 INCHIAUX=PEAAUMXXNIGWDQ-ZETCQYMHSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353397 SCANS=10370 55.05526 60600.699219 55.16539 53555.535156 56.05035 222805.609375 57.591789 56890.609375 58.065941 173632.0 60.60704 63166.902344 61.01141 1610688.75 61.01437 91245.210938 68.050201 151671.359375 69.070503 194434.875 70.065826 117779.695312 72.044991 253872.765625 72.081444 1784043.625 73.052887 233214.125 74.060623 102705.664062 76.739616 66643.859375 79.103256 62234.660156 79.30864 70871.34375 82.065948 88042.5625 84.045097 96463.3125 84.081299 417017.5 85.028908 163677.15625 86.060562 295126.75 86.097069 98696.109375 87.026787 715717.1875 87.062859 94694.554688 87.068359 2870616.75 88.076111 70270.617188 89.042549 479752.65625 89.060173 240831.296875 90.983124 67980.625 92.549507 93395.679688 92.554062 85678.132812 93.070641 86971.554688 94.065353 94321.242188 97.818604 70879.648438 100.07608 193979.828125 100.11245 1504611.0 102.787422 73157.148438 104.053078 926178.4375 105.037277 174416.796875 105.070427 94995.398438 108.081177 461265.09375 110.096741 1441309.75 112.075882 20141750.0 114.055229 162844.703125 114.127991 798085.6875 116.071808 68573.5 120.080887 344419.78125 128.070297 175063.765625 128.106964 11314899.0 130.04982 149180.515625 130.086594 374930.25 131.049057 88161.375 132.065521 830222.0625 132.084 1956640.125 133.031662 13983663.0 138.090942 167644.8125 140.070618 107044.195312 142.086014 140216.671875 142.122498 13889551.0 146.080719 88484.820312 146.117432 207184.046875 156.101517 356627.75 158.0811 757725.9375 160.078842 34432160.0 160.101288 156684.21875 160.111389 2005287.125 160.131622 711979.375 174.112228 8241548.5 188.07341 236789.28125 188.127884 21538850.0 206.084274 7658777.5 206.116989 668365.25 206.138168 256313.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016353398 PEPMASS=206.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-6(10)5-9-7(8(11)12)3-4-13-2/h7,9H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1 INCHIAUX=PEAAUMXXNIGWDQ-ZETCQYMHSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353398 SCANS=10371 56.050339 271673.71875 58.066002 41537.9375 59.050079 39660.632812 59.089729 23358.128906 61.011459 38556.882812 68.050461 45413.152344 70.06588 130267.0 71.049843 155726.1875 72.04509 486575.28125 72.081512 316384.25 73.011253 287013.6875 73.053017 240440.828125 73.065483 96441.859375 73.382019 28204.802734 74.060829 194856.484375 75.02697 77367.78125 79.055023 41713.285156 82.065811 122050.0 84.081413 44803.96875 85.011337 62110.828125 86.060623 111229.9375 87.026901 71957.648438 87.068428 4021058.0 88.022118 761216.5625 88.076202 108973.757812 89.060173 45496.894531 90.037712 293133.28125 92.552292 90859.125 93.070503 53236.753906 94.065666 189468.125 95.073227 31496.884766 96.081337 56481.964844 99.026756 57245.605469 100.021896 584872.0 100.07608 39054.578125 100.112473 248288.015625 101.005981 147412.5625 101.042358 470202.0 102.037247 38899.414062 102.055763 43578.261719 104.052834 29535.398438 108.081139 106359.210938 109.065163 73009.398438 110.060654 68361.617188 110.096748 328429.8125 111.026482 182158.75 112.075912 421287.8125 113.042343 280304.71875 114.03727 51847.59375 114.055367 66237.328125 114.12825 32569.128906 116.070961 30087.09375 117.037216 104213.929688 118.068733 1687318.125 118.075462 29239.876953 122.060303 51790.429688 126.091019 139130.5625 128.033051 113451.28125 128.037598 51975.46875 128.052902 16300606.0 128.072235 98984.773438 128.106995 1974705.75 129.03688 526465.9375 130.086487 404897.625 132.084045 85415.71875 133.031952 287076.25 138.036179 40028.84375 142.086044 77826.53125 142.111053 72593.757812 142.122589 2352535.0 142.134171 37491.273438 143.052444 973287.8125 146.063324 9688991.0 146.082016 223282.109375 146.087723 38358.191406 146.117249 276011.625 148.042557 1193326.0 148.051407 23683.705078 154.086151 192648.3125 156.034424 39665.332031 156.047577 1492208.625 156.102249 61828.265625 157.031876 39944.515625 160.078918 5625986.0 160.132645 178602.140625 170.063919 44784.105469 170.117523 116238.164062 171.047943 46854.65625 174.058197 9690397.0 174.1008 34874.488281 174.112213 1554862.125 174.127625 53909.328125 178.089218 37830.03125 186.827347 35112.933594 188.038361 170652.25 188.073853 29269282.0 188.109772 166207.453125 188.127945 4482561.5 206.084412 4098730.0 206.100708 147805.34375 206.122437 57838.410156 206.138428 764317.1875 206.189651 44430.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016353399 PEPMASS=206.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCC(C)=O)C(=O)O INCHI=InChI=1S/C8H15NO3S/c1-6(10)5-9-7(8(11)12)3-4-13-2/h7,9H,3-5H2,1-2H3,(H,11,12)/t7-/m0/s1 INCHIAUX=PEAAUMXXNIGWDQ-ZETCQYMHSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353399 SCANS=10372 52.680611 5551.583496 56.05032 51288.144531 58.04998 7127.243164 58.06599 8366.953125 61.011509 25117.425781 68.050323 6673.799316 71.049896 24439.136719 72.04512 45410.984375 72.081512 38784.222656 72.632721 6937.005859 73.011269 43305.578125 73.052948 33528.902344 73.065521 12450.72168 74.060799 26912.097656 75.027031 22041.576172 77.595833 7106.890137 82.065804 23416.941406 82.460693 8288.263672 84.081429 23443.591797 85.011177 12414.927734 86.060471 41173.988281 86.096527 9549.30957 87.026711 29100.681641 87.062927 9572.302734 87.068367 394069.375 87.073952 10081.494141 87.918777 7728.879883 88.016617 10773.410156 88.022087 178846.25 88.039833 8804.216797 88.076332 10550.170898 89.042343 45556.640625 89.060417 14297.387695 90.03772 48004.136719 92.549713 10595.679688 94.06562 32107.707031 95.07354 9048.333008 100.021828 140607.1875 100.112503 39632.382812 101.042267 78549.632812 102.037537 13946.322266 102.055183 13060.017578 104.053169 42744.484375 108.080711 15371.966797 109.065712 8036.806152 110.060112 7567.208008 110.096687 39369.289062 111.026482 30127.804688 112.075958 122316.1875 113.042229 31391.009766 114.037163 9945.6875 114.12793 21805.931641 114.385353 7030.509766 115.943802 6654.210938 116.070923 10049.742188 117.036957 12370.449219 118.068703 308447.78125 120.011887 11687.368164 126.0914 25485.111328 128.033066 25346.830078 128.03775 15197.670898 128.052841 3489942.5 128.068558 30918.083984 128.072128 13226.000977 128.106949 253791.921875 129.036774 81824.007812 130.068985 8817.451172 130.086487 16851.167969 132.065704 18578.017578 132.084183 68941.171875 133.031677 207433.15625 133.041306 14174.064453 140.071259 7229.464355 142.085892 44785.527344 142.111206 13649.350586 142.122513 363358.875 142.134033 7277.193848 143.05249 113590.34375 144.083633 8783.804688 146.054016 17450.443359 146.063232 1403082.125 146.079987 132062.453125 146.098923 10424.272461 146.117249 17093.3125 148.03038 17749.871094 148.04245 346878.375 154.085876 17444.777344 154.122299 7929.253418 156.034882 8897.688477 156.047516 207686.921875 156.101913 9622.547852 157.478546 7283.050781 159.07045 18983.9375 160.078857 867390.5625 160.133163 33102.839844 166.161896 7016.706543 170.117554 8516.232422 174.046692 15940.249023 174.058121 955364.75 174.112244 192970.4375 177.009888 7276.986816 178.072739 16133.925781 178.089096 10550.974609 185.408859 7273.277344 188.038086 44756.558594 188.073746 6151174.0 188.110077 294684.875 188.128052 556845.4375 188.1633 12128.450195 204.015488 7015.084961 206.06871 18385.773438 206.08432 994148.6875 206.101013 55940.476562 206.120438 36570.039062 206.138275 35375.691406 206.190628 41439.964844 208.441727 6885.454102 END IONS BEGIN IONS TITLE=CCMSLIB00016353400 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCC(N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)5-10-4-2-3-7(9)8(12)13/h7,10H,2-5,9H2,1H3,(H,12,13) INCHIAUX=KGZQGHIJWGAWLI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353400 SCANS=10373 52.273281 1911.108154 55.05505 2321.194336 56.050331 2045.75354 58.065948 6208.147461 62.79932 1717.671387 69.053711 2901.621094 69.070557 3347.020752 70.065788 5045.449219 70.073914 4283.732422 71.069107 3351.95166 72.045052 6785.855957 72.081497 233065.734375 72.084976 3765.004883 73.048462 3854.162354 73.084877 19919.636719 74.060333 2092.137207 75.063942 2511.449463 76.424332 1932.393433 78.14724 2186.752441 80.382263 1926.606445 84.0812 5643.07373 84.929993 1808.778076 86.060783 2718.508545 86.097023 10167.198242 87.063583 4316.188477 87.068443 59675.988281 87.099953 3581.818115 88.066223 3644.268555 88.071663 45594.753906 88.076607 4431.035156 89.060257 3937.555176 90.063499 4615.34082 92.551598 3605.144531 94.073708 6653.599121 97.084381 2068.080811 98.192337 1945.459595 100.075882 3326.821045 100.112694 2052.231201 101.079147 3792.783691 105.448357 2165.38623 108.080643 2669.384521 109.084297 13542.151367 110.096626 9292.485352 111.092667 2758.044922 111.100037 39935.644531 114.091766 4524.473145 114.127899 9724.861328 115.058899 1949.052979 115.094917 17960.041016 115.123627 3310.531006 115.131264 37807.578125 116.610748 2270.267578 117.074303 3323.792969 118.058922 2535.442139 118.06881 8180.878906 118.073021 5265.919922 118.086433 1039469.8125 118.103783 6417.381836 119.068527 6150.474121 125.079033 7050.649902 125.115318 3529.158691 126.128166 2592.863037 128.107117 9044.511719 129.073517 3337.10376 129.110306 32024.982422 130.049759 4929.247559 132.573761 2437.768066 139.094254 3310.425293 142.085678 4211.665527 142.122589 60612.304688 143.089981 34823.464844 143.117477 112723.476562 143.126205 384570.03125 144.080978 16145.613281 144.101486 14944.036133 144.138168 74659.5625 145.084579 11484.051758 146.059647 10001.013672 147.063446 49336.296875 157.105545 13408.829102 158.11734 3576.749512 161.081894 6595.252441 161.136841 13722.324219 171.063522 4192.060059 171.084824 26980.917969 171.11084 3424.286621 171.12114 10306.155273 172.133026 8742.013672 189.074829 29481.783203 189.095261 37905.855469 189.131378 295674.9375 190.143982 18749.117188 196.793274 2168.507568 END IONS BEGIN IONS TITLE=CCMSLIB00016353401 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNCCCC(N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)5-10-4-2-3-7(9)8(12)13/h7,10H,2-5,9H2,1H3,(H,12,13) INCHIAUX=KGZQGHIJWGAWLI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353401 SCANS=10374 58.065208 14806.454102 60.05566 24020.292969 60.058971 3036.559082 61.9286 1570.074097 70.065117 110667.648438 70.069359 9227.407227 70.071312 2685.881348 71.402267 1551.012207 72.080788 8778.053711 74.060242 3864.919678 82.818848 1768.429443 83.073143 2899.764648 84.044853 11549.546875 84.081383 50923.460938 86.06031 3002.504883 86.097069 19457.732422 92.553093 2813.542725 98.059769 2201.117676 98.096977 17069.169922 102.055237 9648.708008 108.046013 2190.605957 110.096352 5360.552734 112.086952 8032.996582 112.112152 3744.297607 114.055031 21550.126953 114.102821 32237.482422 115.086868 2077.162354 116.070808 174677.6875 116.077766 2687.602783 118.086533 6129.109375 125.107651 5038.135254 126.055138 6771.520996 126.091377 475770.28125 128.106552 3236.112305 130.049896 51171.0625 130.086319 159664.203125 130.097092 11710.707031 130.106293 2355.182129 130.122589 27059.03125 137.085358 1840.389282 143.081696 14439.820312 143.117447 4195.710938 143.12764 6003.055176 144.065765 2678.134521 144.081131 14721.943359 144.10202 21805.748047 144.112732 4206.638672 148.060852 4825.15332 153.102478 2616.394531 154.085983 9120.896484 158.0923 14080.069336 158.117874 2253.114502 161.082092 10971.439453 171.091461 3519.825928 171.112473 168933.5 172.061401 9612.083984 172.096436 217367.109375 189.089066 13471.933594 189.13623 111524.75 189.171692 15981.650391 201.13588 1961.957764 END IONS BEGIN IONS TITLE=CCMSLIB00016353402 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCC(N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(5-11)10-4-2-3-7(9)8(12)13/h5-7,10H,2-4,9H2,1H3,(H,12,13) INCHIAUX=UUJWNEFNMZCMFS-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353402 SCANS=10375 52.273281 1911.108154 55.05505 2321.194336 56.050331 2045.75354 58.065948 6208.147461 62.79932 1717.671387 69.053711 2901.621094 69.070557 3347.020752 70.065788 5045.449219 70.073914 4283.732422 71.069107 3351.95166 72.045052 6785.855957 72.081497 233065.734375 72.084976 3765.004883 73.048462 3854.162354 73.084877 19919.636719 74.060333 2092.137207 75.063942 2511.449463 76.424332 1932.393433 78.14724 2186.752441 80.382263 1926.606445 84.0812 5643.07373 84.929993 1808.778076 86.060783 2718.508545 86.097023 10167.198242 87.063583 4316.188477 87.068443 59675.988281 87.099953 3581.818115 88.066223 3644.268555 88.071663 45594.753906 88.076607 4431.035156 89.060257 3937.555176 90.063499 4615.34082 92.551598 3605.144531 94.073708 6653.599121 97.084381 2068.080811 98.192337 1945.459595 100.075882 3326.821045 100.112694 2052.231201 101.079147 3792.783691 105.448357 2165.38623 108.080643 2669.384521 109.084297 13542.151367 110.096626 9292.485352 111.092667 2758.044922 111.100037 39935.644531 114.091766 4524.473145 114.127899 9724.861328 115.058899 1949.052979 115.094917 17960.041016 115.123627 3310.531006 115.131264 37807.578125 116.610748 2270.267578 117.074303 3323.792969 118.058922 2535.442139 118.06881 8180.878906 118.073021 5265.919922 118.086433 1039469.8125 118.103783 6417.381836 119.068527 6150.474121 125.079033 7050.649902 125.115318 3529.158691 126.128166 2592.863037 128.107117 9044.511719 129.073517 3337.10376 129.110306 32024.982422 130.049759 4929.247559 132.573761 2437.768066 139.094254 3310.425293 142.085678 4211.665527 142.122589 60612.304688 143.089981 34823.464844 143.117477 112723.476562 143.126205 384570.03125 144.080978 16145.613281 144.101486 14944.036133 144.138168 74659.5625 145.084579 11484.051758 146.059647 10001.013672 147.063446 49336.296875 157.105545 13408.829102 158.11734 3576.749512 161.081894 6595.252441 161.136841 13722.324219 171.063522 4192.060059 171.084824 26980.917969 171.11084 3424.286621 171.12114 10306.155273 172.133026 8742.013672 189.074829 29481.783203 189.095261 37905.855469 189.131378 295674.9375 190.143982 18749.117188 196.793274 2168.507568 END IONS BEGIN IONS TITLE=CCMSLIB00016353403 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NCCCC(N)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(5-11)10-4-2-3-7(9)8(12)13/h5-7,10H,2-4,9H2,1H3,(H,12,13) INCHIAUX=UUJWNEFNMZCMFS-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353403 SCANS=10376 58.065208 14806.454102 60.05566 24020.292969 60.058971 3036.559082 61.9286 1570.074097 70.065117 110667.648438 70.069359 9227.407227 70.071312 2685.881348 71.402267 1551.012207 72.080788 8778.053711 74.060242 3864.919678 82.818848 1768.429443 83.073143 2899.764648 84.044853 11549.546875 84.081383 50923.460938 86.06031 3002.504883 86.097069 19457.732422 92.553093 2813.542725 98.059769 2201.117676 98.096977 17069.169922 102.055237 9648.708008 108.046013 2190.605957 110.096352 5360.552734 112.086952 8032.996582 112.112152 3744.297607 114.055031 21550.126953 114.102821 32237.482422 115.086868 2077.162354 116.070808 174677.6875 116.077766 2687.602783 118.086533 6129.109375 125.107651 5038.135254 126.055138 6771.520996 126.091377 475770.28125 128.106552 3236.112305 130.049896 51171.0625 130.086319 159664.203125 130.097092 11710.707031 130.106293 2355.182129 130.122589 27059.03125 137.085358 1840.389282 143.081696 14439.820312 143.117447 4195.710938 143.12764 6003.055176 144.065765 2678.134521 144.081131 14721.943359 144.10202 21805.748047 144.112732 4206.638672 148.060852 4825.15332 153.102478 2616.394531 154.085983 9120.896484 158.0923 14080.069336 158.117874 2253.114502 161.082092 10971.439453 171.091461 3519.825928 171.112473 168933.5 172.061401 9612.083984 172.096436 217367.109375 189.089066 13471.933594 189.13623 111524.75 189.171692 15981.650391 201.13588 1961.957764 END IONS BEGIN IONS TITLE=CCMSLIB00016353404 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(5-11)10-7(8(12)13)3-2-4-9/h5-7,10H,2-4,9H2,1H3,(H,12,13) INCHIAUX=NOYQWUBTFISGCK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353404 SCANS=10377 52.273281 1911.108154 55.05505 2321.194336 56.050331 2045.75354 58.065948 6208.147461 62.79932 1717.671387 69.053711 2901.621094 69.070557 3347.020752 70.065788 5045.449219 70.073914 4283.732422 71.069107 3351.95166 72.045052 6785.855957 72.081497 233065.734375 72.084976 3765.004883 73.048462 3854.162354 73.084877 19919.636719 74.060333 2092.137207 75.063942 2511.449463 76.424332 1932.393433 78.14724 2186.752441 80.382263 1926.606445 84.0812 5643.07373 84.929993 1808.778076 86.060783 2718.508545 86.097023 10167.198242 87.063583 4316.188477 87.068443 59675.988281 87.099953 3581.818115 88.066223 3644.268555 88.071663 45594.753906 88.076607 4431.035156 89.060257 3937.555176 90.063499 4615.34082 92.551598 3605.144531 94.073708 6653.599121 97.084381 2068.080811 98.192337 1945.459595 100.075882 3326.821045 100.112694 2052.231201 101.079147 3792.783691 105.448357 2165.38623 108.080643 2669.384521 109.084297 13542.151367 110.096626 9292.485352 111.092667 2758.044922 111.100037 39935.644531 114.091766 4524.473145 114.127899 9724.861328 115.058899 1949.052979 115.094917 17960.041016 115.123627 3310.531006 115.131264 37807.578125 116.610748 2270.267578 117.074303 3323.792969 118.058922 2535.442139 118.06881 8180.878906 118.073021 5265.919922 118.086433 1039469.8125 118.103783 6417.381836 119.068527 6150.474121 125.079033 7050.649902 125.115318 3529.158691 126.128166 2592.863037 128.107117 9044.511719 129.073517 3337.10376 129.110306 32024.982422 130.049759 4929.247559 132.573761 2437.768066 139.094254 3310.425293 142.085678 4211.665527 142.122589 60612.304688 143.089981 34823.464844 143.117477 112723.476562 143.126205 384570.03125 144.080978 16145.613281 144.101486 14944.036133 144.138168 74659.5625 145.084579 11484.051758 146.059647 10001.013672 147.063446 49336.296875 157.105545 13408.829102 158.11734 3576.749512 161.081894 6595.252441 161.136841 13722.324219 171.063522 4192.060059 171.084824 26980.917969 171.11084 3424.286621 171.12114 10306.155273 172.133026 8742.013672 189.074829 29481.783203 189.095261 37905.855469 189.131378 295674.9375 190.143982 18749.117188 196.793274 2168.507568 END IONS BEGIN IONS TITLE=CCMSLIB00016353405 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(CCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(5-11)10-7(8(12)13)3-2-4-9/h5-7,10H,2-4,9H2,1H3,(H,12,13) INCHIAUX=NOYQWUBTFISGCK-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353405 SCANS=10378 58.065208 14806.454102 60.05566 24020.292969 60.058971 3036.559082 61.9286 1570.074097 70.065117 110667.648438 70.069359 9227.407227 70.071312 2685.881348 71.402267 1551.012207 72.080788 8778.053711 74.060242 3864.919678 82.818848 1768.429443 83.073143 2899.764648 84.044853 11549.546875 84.081383 50923.460938 86.06031 3002.504883 86.097069 19457.732422 92.553093 2813.542725 98.059769 2201.117676 98.096977 17069.169922 102.055237 9648.708008 108.046013 2190.605957 110.096352 5360.552734 112.086952 8032.996582 112.112152 3744.297607 114.055031 21550.126953 114.102821 32237.482422 115.086868 2077.162354 116.070808 174677.6875 116.077766 2687.602783 118.086533 6129.109375 125.107651 5038.135254 126.055138 6771.520996 126.091377 475770.28125 128.106552 3236.112305 130.049896 51171.0625 130.086319 159664.203125 130.097092 11710.707031 130.106293 2355.182129 130.122589 27059.03125 137.085358 1840.389282 143.081696 14439.820312 143.117447 4195.710938 143.12764 6003.055176 144.065765 2678.134521 144.081131 14721.943359 144.10202 21805.748047 144.112732 4206.638672 148.060852 4825.15332 153.102478 2616.394531 154.085983 9120.896484 158.0923 14080.069336 158.117874 2253.114502 161.082092 10971.439453 171.091461 3519.825928 171.112473 168933.5 172.061401 9612.083984 172.096436 217367.109375 189.089066 13471.933594 189.13623 111524.75 189.171692 15981.650391 201.13588 1961.957764 END IONS BEGIN IONS TITLE=CCMSLIB00016353406 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 5; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)5-10-7(8(12)13)3-2-4-9/h7,10H,2-5,9H2,1H3,(H,12,13) INCHIAUX=AECIYJZWLSCNLI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353406 SCANS=10379 52.273281 1911.108154 55.05505 2321.194336 56.050331 2045.75354 58.065948 6208.147461 62.79932 1717.671387 69.053711 2901.621094 69.070557 3347.020752 70.065788 5045.449219 70.073914 4283.732422 71.069107 3351.95166 72.045052 6785.855957 72.081497 233065.734375 72.084976 3765.004883 73.048462 3854.162354 73.084877 19919.636719 74.060333 2092.137207 75.063942 2511.449463 76.424332 1932.393433 78.14724 2186.752441 80.382263 1926.606445 84.0812 5643.07373 84.929993 1808.778076 86.060783 2718.508545 86.097023 10167.198242 87.063583 4316.188477 87.068443 59675.988281 87.099953 3581.818115 88.066223 3644.268555 88.071663 45594.753906 88.076607 4431.035156 89.060257 3937.555176 90.063499 4615.34082 92.551598 3605.144531 94.073708 6653.599121 97.084381 2068.080811 98.192337 1945.459595 100.075882 3326.821045 100.112694 2052.231201 101.079147 3792.783691 105.448357 2165.38623 108.080643 2669.384521 109.084297 13542.151367 110.096626 9292.485352 111.092667 2758.044922 111.100037 39935.644531 114.091766 4524.473145 114.127899 9724.861328 115.058899 1949.052979 115.094917 17960.041016 115.123627 3310.531006 115.131264 37807.578125 116.610748 2270.267578 117.074303 3323.792969 118.058922 2535.442139 118.06881 8180.878906 118.073021 5265.919922 118.086433 1039469.8125 118.103783 6417.381836 119.068527 6150.474121 125.079033 7050.649902 125.115318 3529.158691 126.128166 2592.863037 128.107117 9044.511719 129.073517 3337.10376 129.110306 32024.982422 130.049759 4929.247559 132.573761 2437.768066 139.094254 3310.425293 142.085678 4211.665527 142.122589 60612.304688 143.089981 34823.464844 143.117477 112723.476562 143.126205 384570.03125 144.080978 16145.613281 144.101486 14944.036133 144.138168 74659.5625 145.084579 11484.051758 146.059647 10001.013672 147.063446 49336.296875 157.105545 13408.829102 158.11734 3576.749512 161.081894 6595.252441 161.136841 13722.324219 171.063522 4192.060059 171.084824 26980.917969 171.11084 3424.286621 171.12114 10306.155273 172.133026 8742.013672 189.074829 29481.783203 189.095261 37905.855469 189.131378 295674.9375 190.143982 18749.117188 196.793274 2168.507568 END IONS BEGIN IONS TITLE=CCMSLIB00016353407 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_pyruvaldehyde (known isomers: 3; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(CCCN)C(=O)O INCHI=InChI=1S/C8H16N2O3/c1-6(11)5-10-7(8(12)13)3-2-4-9/h7,10H,2-5,9H2,1H3,(H,12,13) INCHIAUX=AECIYJZWLSCNLI-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353407 SCANS=10380 58.065208 14806.454102 60.05566 24020.292969 60.058971 3036.559082 61.9286 1570.074097 70.065117 110667.648438 70.069359 9227.407227 70.071312 2685.881348 71.402267 1551.012207 72.080788 8778.053711 74.060242 3864.919678 82.818848 1768.429443 83.073143 2899.764648 84.044853 11549.546875 84.081383 50923.460938 86.06031 3002.504883 86.097069 19457.732422 92.553093 2813.542725 98.059769 2201.117676 98.096977 17069.169922 102.055237 9648.708008 108.046013 2190.605957 110.096352 5360.552734 112.086952 8032.996582 112.112152 3744.297607 114.055031 21550.126953 114.102821 32237.482422 115.086868 2077.162354 116.070808 174677.6875 116.077766 2687.602783 118.086533 6129.109375 125.107651 5038.135254 126.055138 6771.520996 126.091377 475770.28125 128.106552 3236.112305 130.049896 51171.0625 130.086319 159664.203125 130.097092 11710.707031 130.106293 2355.182129 130.122589 27059.03125 137.085358 1840.389282 143.081696 14439.820312 143.117447 4195.710938 143.12764 6003.055176 144.065765 2678.134521 144.081131 14721.943359 144.10202 21805.748047 144.112732 4206.638672 148.060852 4825.15332 153.102478 2616.394531 154.085983 9120.896484 158.0923 14080.069336 158.117874 2253.114502 161.082092 10971.439453 171.091461 3519.825928 171.112473 168933.5 172.061401 9612.083984 172.096436 217367.109375 189.089066 13471.933594 189.13623 111524.75 189.171692 15981.650391 201.13588 1961.957764 END IONS BEGIN IONS TITLE=CCMSLIB00016353408 PEPMASS=222.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-9(8-14)13-11(12(15)16)7-10-5-3-2-4-6-10/h2-6,8-9,11,13H,7H2,1H3,(H,15,16) INCHIAUX=NXLPOYJFECETJQ-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353408 SCANS=10381 57.058281 67104.554688 61.011311 470623.625 67.527573 51619.34375 70.065903 367662.5 71.073547 142247.125 71.47744 56552.367188 72.08149 2520622.75 73.052757 78233.796875 75.321617 53364.050781 85.028954 156722.765625 87.026787 774583.75 87.06855 69950.945312 88.039871 166480.9375 89.042664 174781.265625 90.091904 1133654.75 92.551376 183895.203125 100.076233 69311.632812 102.055237 65608.429688 102.091843 213380.4375 103.054939 60388.464844 104.053123 91596.828125 105.000793 164494.6875 105.037247 263905.28125 105.070213 514304.4375 107.04921 84206.859375 110.096817 152805.90625 115.874352 58844.933594 116.070511 91810.429688 117.070122 93375.054688 118.068687 935438.0 119.07309 379992.6875 120.080788 356332.4375 128.070755 223738.8125 128.10704 2615373.0 130.086212 1924395.125 131.049026 339335.75 132.08046 60504.105469 133.010986 144780.828125 133.031738 22305170.0 133.052139 118240.773438 135.027405 140969.453125 137.894287 59985.328125 138.091232 128122.4375 146.081085 150263.75 148.111923 2243030.5 149.060196 56137.613281 156.101807 1251155.125 158.096329 1970509.5 162.095551 68180.601562 164.07428 206011.21875 174.112244 745463.5625 176.07695 102471.84375 176.080948 75951.8125 176.108826 28303384.0 180.422028 49064.054688 204.08551 89048.609375 204.10495 2041501.125 206.589584 66871.625 222.070572 135631.578125 222.115341 23400664.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353409 PEPMASS=222.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO3/c1-9(14)8-13-11(12(15)16)7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3,(H,15,16) INCHIAUX=IDXRKIZJJNRVMX-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353409 SCANS=10382 57.058281 67104.554688 61.011311 470623.625 67.527573 51619.34375 70.065903 367662.5 71.073547 142247.125 71.47744 56552.367188 72.08149 2520622.75 73.052757 78233.796875 75.321617 53364.050781 85.028954 156722.765625 87.026787 774583.75 87.06855 69950.945312 88.039871 166480.9375 89.042664 174781.265625 90.091904 1133654.75 92.551376 183895.203125 100.076233 69311.632812 102.055237 65608.429688 102.091843 213380.4375 103.054939 60388.464844 104.053123 91596.828125 105.000793 164494.6875 105.037247 263905.28125 105.070213 514304.4375 107.04921 84206.859375 110.096817 152805.90625 115.874352 58844.933594 116.070511 91810.429688 117.070122 93375.054688 118.068687 935438.0 119.07309 379992.6875 120.080788 356332.4375 128.070755 223738.8125 128.10704 2615373.0 130.086212 1924395.125 131.049026 339335.75 132.08046 60504.105469 133.010986 144780.828125 133.031738 22305170.0 133.052139 118240.773438 135.027405 140969.453125 137.894287 59985.328125 138.091232 128122.4375 146.081085 150263.75 148.111923 2243030.5 149.060196 56137.613281 156.101807 1251155.125 158.096329 1970509.5 162.095551 68180.601562 164.07428 206011.21875 174.112244 745463.5625 176.07695 102471.84375 176.080948 75951.8125 176.108826 28303384.0 180.422028 49064.054688 204.08551 89048.609375 204.10495 2041501.125 206.589584 66871.625 222.070572 135631.578125 222.115341 23400664.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353410 PEPMASS=172.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)5-9-4-2-3-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=COYCGIJHFKBDCB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353410 SCANS=10383 52.46397 2216.897705 56.050499 3564.932861 57.070671 2977.150146 58.066021 11707.956055 62.103699 1720.922729 64.596474 1914.040283 68.050484 2949.326172 69.057991 3644.506836 69.070633 4749.178711 70.062027 3947.889404 70.065842 65831.546875 71.073883 2307.60498 72.08152 2793.723877 83.073441 4658.557617 83.085327 2093.275391 84.081383 4410.503906 86.060593 9260.192383 86.097 25273.376953 92.551537 3818.170898 98.060471 3112.048096 98.096817 465547.625 98.811684 2295.593994 100.886131 2672.054688 110.059723 2669.745605 110.096283 4001.149658 112.076134 6028.797363 113.084282 3390.341553 114.05529 3675.367188 114.091072 2527.335938 116.070877 41412.917969 126.050003 2866.876709 126.061203 3892.256348 126.07209 11817.677734 126.076561 10045.626953 126.091377 1923157.875 126.110863 13232.404297 126.127663 156495.046875 126.580963 2372.198975 144.090164 2716.076172 144.101837 99922.898438 144.138336 9877.28125 154.086029 53795.136719 154.12146 2547.035889 172.065994 10800.230469 172.072647 8902.814453 172.096603 1649014.125 172.122299 8807.210938 172.132538 212006.5625 172.169281 6776.108398 172.205475 21796.353516 193.821396 2342.540771 END IONS BEGIN IONS TITLE=CCMSLIB00016353411 PEPMASS=172.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)5-9-4-2-3-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=COYCGIJHFKBDCB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353411 SCANS=10384 53.34507 1610.164062 53.87141 1385.925659 54.898708 1383.630615 59.338181 1337.181396 68.05024 7249.883789 70.066048 4447.202637 70.82386 1655.903198 82.065933 2233.250732 84.044952 6471.648926 84.081512 4905.640137 86.060631 29893.085938 86.488487 1629.932251 89.122566 1882.332397 92.552948 4654.614746 96.081284 6106.72168 97.065323 4207.971191 98.060379 3291.374756 98.096626 11823.232422 100.076012 6311.807129 103.054764 2559.402344 108.08094 14799.385742 113.083794 95009.8125 114.05545 8673.746094 114.091858 3470.187988 115.062714 4516.687012 126.091423 723882.5625 126.110497 4268.29834 130.05011 8017.58252 130.085922 3634.496094 143.057892 5123.629395 144.101913 39184.851562 144.119812 2476.774658 147.892426 2291.839844 154.08609 58866.699219 172.065918 4620.27832 172.096649 580804.4375 172.129761 6566.690918 172.170288 2599.009277 172.205841 16825.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016353412 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvaldehyde (known isomers: 5; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CN1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(10)5-9-4-2-3-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12) INCHIAUX=COYCGIJHFKBDCB-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353412 SCANS=10385 52.273281 1911.108154 55.05505 2321.194336 56.050331 2045.75354 58.065948 6208.147461 62.79932 1717.671387 69.053711 2901.621094 69.070557 3347.020752 70.065788 5045.449219 70.073914 4283.732422 71.069107 3351.95166 72.045052 6785.855957 72.081497 233065.734375 72.084976 3765.004883 73.048462 3854.162354 73.084877 19919.636719 74.060333 2092.137207 75.063942 2511.449463 76.424332 1932.393433 78.14724 2186.752441 80.382263 1926.606445 84.0812 5643.07373 84.929993 1808.778076 86.060783 2718.508545 86.097023 10167.198242 87.063583 4316.188477 87.068443 59675.988281 87.099953 3581.818115 88.066223 3644.268555 88.071663 45594.753906 88.076607 4431.035156 89.060257 3937.555176 90.063499 4615.34082 92.551598 3605.144531 94.073708 6653.599121 97.084381 2068.080811 98.192337 1945.459595 100.075882 3326.821045 100.112694 2052.231201 101.079147 3792.783691 105.448357 2165.38623 108.080643 2669.384521 109.084297 13542.151367 110.096626 9292.485352 111.092667 2758.044922 111.100037 39935.644531 114.091766 4524.473145 114.127899 9724.861328 115.058899 1949.052979 115.094917 17960.041016 115.123627 3310.531006 115.131264 37807.578125 116.610748 2270.267578 117.074303 3323.792969 118.058922 2535.442139 118.06881 8180.878906 118.073021 5265.919922 118.086433 1039469.8125 118.103783 6417.381836 119.068527 6150.474121 125.079033 7050.649902 125.115318 3529.158691 126.128166 2592.863037 128.107117 9044.511719 129.073517 3337.10376 129.110306 32024.982422 130.049759 4929.247559 132.573761 2437.768066 139.094254 3310.425293 142.085678 4211.665527 142.122589 60612.304688 143.089981 34823.464844 143.117477 112723.476562 143.126205 384570.03125 144.080978 16145.613281 144.101486 14944.036133 144.138168 74659.5625 145.084579 11484.051758 146.059647 10001.013672 147.063446 49336.296875 157.105545 13408.829102 158.11734 3576.749512 161.081894 6595.252441 161.136841 13722.324219 171.063522 4192.060059 171.084824 26980.917969 171.11084 3424.286621 171.12114 10306.155273 172.133026 8742.013672 189.074829 29481.783203 189.095261 37905.855469 189.131378 295674.9375 190.143982 18749.117188 196.793274 2168.507568 END IONS BEGIN IONS TITLE=CCMSLIB00016353413 PEPMASS=172.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(5-10)9-4-2-3-7(9)8(11)12/h5-7H,2-4H2,1H3,(H,11,12) INCHIAUX=NCSZTAFUDFVZLA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353413 SCANS=10386 52.46397 2216.897705 56.050499 3564.932861 57.070671 2977.150146 58.066021 11707.956055 62.103699 1720.922729 64.596474 1914.040283 68.050484 2949.326172 69.057991 3644.506836 69.070633 4749.178711 70.062027 3947.889404 70.065842 65831.546875 71.073883 2307.60498 72.08152 2793.723877 83.073441 4658.557617 83.085327 2093.275391 84.081383 4410.503906 86.060593 9260.192383 86.097 25273.376953 92.551537 3818.170898 98.060471 3112.048096 98.096817 465547.625 98.811684 2295.593994 100.886131 2672.054688 110.059723 2669.745605 110.096283 4001.149658 112.076134 6028.797363 113.084282 3390.341553 114.05529 3675.367188 114.091072 2527.335938 116.070877 41412.917969 126.050003 2866.876709 126.061203 3892.256348 126.07209 11817.677734 126.076561 10045.626953 126.091377 1923157.875 126.110863 13232.404297 126.127663 156495.046875 126.580963 2372.198975 144.090164 2716.076172 144.101837 99922.898438 144.138336 9877.28125 154.086029 53795.136719 154.12146 2547.035889 172.065994 10800.230469 172.072647 8902.814453 172.096603 1649014.125 172.122299 8807.210938 172.132538 212006.5625 172.169281 6776.108398 172.205475 21796.353516 193.821396 2342.540771 END IONS BEGIN IONS TITLE=CCMSLIB00016353414 PEPMASS=172.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(5-10)9-4-2-3-7(9)8(11)12/h5-7H,2-4H2,1H3,(H,11,12) INCHIAUX=NCSZTAFUDFVZLA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353414 SCANS=10387 53.34507 1610.164062 53.87141 1385.925659 54.898708 1383.630615 59.338181 1337.181396 68.05024 7249.883789 70.066048 4447.202637 70.82386 1655.903198 82.065933 2233.250732 84.044952 6471.648926 84.081512 4905.640137 86.060631 29893.085938 86.488487 1629.932251 89.122566 1882.332397 92.552948 4654.614746 96.081284 6106.72168 97.065323 4207.971191 98.060379 3291.374756 98.096626 11823.232422 100.076012 6311.807129 103.054764 2559.402344 108.08094 14799.385742 113.083794 95009.8125 114.05545 8673.746094 114.091858 3470.187988 115.062714 4516.687012 126.091423 723882.5625 126.110497 4268.29834 130.05011 8017.58252 130.085922 3634.496094 143.057892 5123.629395 144.101913 39184.851562 144.119812 2476.774658 147.892426 2291.839844 154.08609 58866.699219 172.065918 4620.27832 172.096649 580804.4375 172.129761 6566.690918 172.170288 2599.009277 172.205841 16825.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016353415 PEPMASS=189.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_pyruvaldehyde (known isomers: 5; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)N1CCCC1C(=O)O INCHI=InChI=1S/C8H13NO3/c1-6(5-10)9-4-2-3-7(9)8(11)12/h5-7H,2-4H2,1H3,(H,11,12) INCHIAUX=NCSZTAFUDFVZLA-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353415 SCANS=10388 52.273281 1911.108154 55.05505 2321.194336 56.050331 2045.75354 58.065948 6208.147461 62.79932 1717.671387 69.053711 2901.621094 69.070557 3347.020752 70.065788 5045.449219 70.073914 4283.732422 71.069107 3351.95166 72.045052 6785.855957 72.081497 233065.734375 72.084976 3765.004883 73.048462 3854.162354 73.084877 19919.636719 74.060333 2092.137207 75.063942 2511.449463 76.424332 1932.393433 78.14724 2186.752441 80.382263 1926.606445 84.0812 5643.07373 84.929993 1808.778076 86.060783 2718.508545 86.097023 10167.198242 87.063583 4316.188477 87.068443 59675.988281 87.099953 3581.818115 88.066223 3644.268555 88.071663 45594.753906 88.076607 4431.035156 89.060257 3937.555176 90.063499 4615.34082 92.551598 3605.144531 94.073708 6653.599121 97.084381 2068.080811 98.192337 1945.459595 100.075882 3326.821045 100.112694 2052.231201 101.079147 3792.783691 105.448357 2165.38623 108.080643 2669.384521 109.084297 13542.151367 110.096626 9292.485352 111.092667 2758.044922 111.100037 39935.644531 114.091766 4524.473145 114.127899 9724.861328 115.058899 1949.052979 115.094917 17960.041016 115.123627 3310.531006 115.131264 37807.578125 116.610748 2270.267578 117.074303 3323.792969 118.058922 2535.442139 118.06881 8180.878906 118.073021 5265.919922 118.086433 1039469.8125 118.103783 6417.381836 119.068527 6150.474121 125.079033 7050.649902 125.115318 3529.158691 126.128166 2592.863037 128.107117 9044.511719 129.073517 3337.10376 129.110306 32024.982422 130.049759 4929.247559 132.573761 2437.768066 139.094254 3310.425293 142.085678 4211.665527 142.122589 60612.304688 143.089981 34823.464844 143.117477 112723.476562 143.126205 384570.03125 144.080978 16145.613281 144.101486 14944.036133 144.138168 74659.5625 145.084579 11484.051758 146.059647 10001.013672 147.063446 49336.296875 157.105545 13408.829102 158.11734 3576.749512 161.081894 6595.252441 161.136841 13722.324219 171.063522 4192.060059 171.084824 26980.917969 171.11084 3424.286621 171.12114 10306.155273 172.133026 8742.013672 189.074829 29481.783203 189.095261 37905.855469 189.131378 295674.9375 190.143982 18749.117188 196.793274 2168.507568 END IONS BEGIN IONS TITLE=CCMSLIB00016353416 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C7H13NO4/c1-4(9)3-8-6(5(2)10)7(11)12/h5-6,8,10H,3H2,1-2H3,(H,11,12) INCHIAUX=PDAJEUDOHJZWNH-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353416 SCANS=10389 50.21349 5274.299805 51.59082 5874.304199 51.803188 5996.191406 55.055099 10319.5 56.050251 42576.265625 57.034389 21115.285156 58.066029 15530.564453 58.391949 6631.816895 59.049961 6603.192383 62.982571 19427.933594 66.210426 7061.922363 66.238861 7510.750977 67.545082 6774.289062 68.050163 36790.375 70.065826 161682.828125 72.045143 59610.628906 72.08152 96976.070312 73.052979 31993.863281 74.060852 14437.144531 75.044647 12031.394531 82.065727 8637.833008 84.044937 60000.75 84.08136 526004.8125 86.055397 10477.571289 86.060623 182495.609375 87.068428 15569.901367 90.037743 13539.873047 92.549263 9741.412109 92.554138 11811.458984 94.065643 22263.060547 95.050003 12196.546875 95.086098 14875.032227 96.081207 32536.839844 98.060287 10156.009766 98.162666 9044.863281 102.055344 72839.445312 102.09182 25178.347656 112.05986 38859.433594 112.063293 34992.550781 112.075943 6147725.5 112.104477 10698.986328 112.112282 402865.09375 114.055183 81081.117188 114.091766 55903.394531 118.087013 9760.405273 122.060509 11534.022461 130.069427 37638.632812 130.086243 2272603.0 130.115082 43731.914062 130.122604 2298336.5 130.142868 13509.623047 132.039566 9640.541016 132.065475 64516.191406 140.070465 108643.429688 143.057526 13441.709961 146.551865 9350.033203 147.798187 8001.451172 148.078705 131980.0 158.023056 13601.49707 158.046219 29567.255859 158.053894 84703.890625 158.060104 57903.0 158.081024 11030713.0 158.102692 58897.984375 158.108383 52649.691406 158.117126 118535.09375 165.092331 9484.75293 174.831619 9124.62207 176.029663 90293.039062 176.074692 48426.386719 176.091583 613812.0 176.12793 731846.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353417 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(C(=O)O)C(C)O INCHI=InChI=1S/C7H13NO4/c1-4(3-9)8-6(5(2)10)7(11)12/h3-6,8,10H,1-2H3,(H,11,12) INCHIAUX=DGSREENPDOGXBW-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353417 SCANS=10390 50.21349 5274.299805 51.59082 5874.304199 51.803188 5996.191406 55.055099 10319.5 56.050251 42576.265625 57.034389 21115.285156 58.066029 15530.564453 58.391949 6631.816895 59.049961 6603.192383 62.982571 19427.933594 66.210426 7061.922363 66.238861 7510.750977 67.545082 6774.289062 68.050163 36790.375 70.065826 161682.828125 72.045143 59610.628906 72.08152 96976.070312 73.052979 31993.863281 74.060852 14437.144531 75.044647 12031.394531 82.065727 8637.833008 84.044937 60000.75 84.08136 526004.8125 86.055397 10477.571289 86.060623 182495.609375 87.068428 15569.901367 90.037743 13539.873047 92.549263 9741.412109 92.554138 11811.458984 94.065643 22263.060547 95.050003 12196.546875 95.086098 14875.032227 96.081207 32536.839844 98.060287 10156.009766 98.162666 9044.863281 102.055344 72839.445312 102.09182 25178.347656 112.05986 38859.433594 112.063293 34992.550781 112.075943 6147725.5 112.104477 10698.986328 112.112282 402865.09375 114.055183 81081.117188 114.091766 55903.394531 118.087013 9760.405273 122.060509 11534.022461 130.069427 37638.632812 130.086243 2272603.0 130.115082 43731.914062 130.122604 2298336.5 130.142868 13509.623047 132.039566 9640.541016 132.065475 64516.191406 140.070465 108643.429688 143.057526 13441.709961 146.551865 9350.033203 147.798187 8001.451172 148.078705 131980.0 158.023056 13601.49707 158.046219 29567.255859 158.053894 84703.890625 158.060104 57903.0 158.081024 11030713.0 158.102692 58897.984375 158.108383 52649.691406 158.117126 118535.09375 165.092331 9484.75293 174.831619 9124.62207 176.029663 90293.039062 176.074692 48426.386719 176.091583 613812.0 176.12793 731846.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353418 PEPMASS=261.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O3/c1-9(17)7-15-13(14(18)19)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7H2,1H3,(H,18,19) INCHIAUX=CWCQVCDAACQICS-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353418 SCANS=10391 70.065781 55932.960938 72.081497 15972.919922 73.212181 8338.650391 74.060623 11408.238281 84.044907 148423.53125 84.081131 24029.068359 86.096901 15636.731445 86.320831 8096.402344 91.054703 8780.084961 92.55159 25648.853516 100.039848 13471.250977 102.055412 56767.007812 110.096527 12746.549805 111.091873 9828.53125 112.03952 37562.492188 112.087288 33368.09375 113.083771 118166.65625 114.072067 14783.818359 114.091667 30181.876953 115.055107 26235.039062 115.0755 32919.605469 116.070953 24470.935547 116.10717 49373.488281 117.057663 23646.679688 117.070084 23579.197266 118.065193 357901.40625 120.596786 8900.407227 126.091423 19420.419922 127.086441 22279.242188 128.107315 66940.976562 129.070496 10330.676758 130.049957 358929.90625 130.064667 90575.28125 130.086121 158435.59375 132.064697 33698.429688 132.080734 1836084.125 133.031738 10970.358398 140.070358 31877.894531 140.081314 14393.18457 140.106934 28779.580078 142.06488 63834.9375 142.122589 30193.802734 143.072571 58966.5625 144.044464 40144.855469 144.080673 1039048.125 144.10199 62036.859375 145.075699 17246.300781 146.03627 24596.794922 146.041153 35700.359375 146.059875 5313791.5 147.07637 38414.175781 155.081329 11921.1875 156.067642 18723.943359 156.080551 364042.5625 156.101013 17443.892578 157.07663 12716.674805 158.084259 140031.765625 158.096405 36887.546875 160.042419 25389.833984 160.075562 80870.898438 167.071884 43572.417969 168.080139 19331.349609 168.10202 36170.609375 168.13768 12663.443359 170.048279 8406.131836 170.059906 340200.4375 170.081085 197198.375 170.096313 399663.5625 170.117432 14980.310547 171.091614 22239.044922 172.076508 42328.699219 172.107819 755461.75 174.112152 96005.75 180.080093 21178.414062 182.083923 16368.859375 182.096375 335123.875 183.091614 63716.6875 183.112427 15859.516602 184.075729 27143.537109 186.075851 23078.349609 186.093033 17377.199219 186.112045 148239.59375 187.122986 25422.232422 188.025269 33245.660156 188.035324 81988.445312 188.042694 75484.976562 188.070404 11843166.0 188.09874 58547.289062 188.105652 85175.421875 188.127533 73281.4375 194.082535 10750.826172 197.107162 728061.0625 198.091309 17346.501953 199.122681 52435.132812 202.086273 15541.828125 202.143478 382045.1875 211.057632 9263.243164 211.107651 15234.670898 212.090897 11143.910156 212.126801 15493.607422 215.117706 966129.5 220.09993 51701.152344 222.062653 14099.302734 226.085312 24889.710938 228.065857 46017.828125 228.087463 18454.322266 229.069397 372530.84375 229.090607 7790.260254 229.117371 172666.546875 229.154984 27441.974609 229.167587 12794.678711 243.112427 1989056.25 243.165985 23901.867188 244.096573 30018.199219 251.481705 10844.395508 261.098297 15485.066406 261.122711 562769.375 261.192596 480237.84375 261.217377 12988.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016353419 PEPMASS=283.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O3/c1-9(17)7-15-13(14(18)19)6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,13,15-16H,6-7H2,1H3,(H,18,19) INCHIAUX=CWCQVCDAACQICS-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353419 SCANS=10392 51.60804 1756.048828 54.095871 1820.822266 60.514069 1890.828491 64.623047 2107.11792 70.065567 3292.776855 70.775688 2526.461914 75.659477 2042.182129 76.383232 2219.602783 79.278397 1838.435181 80.39138 2106.945801 92.553383 2482.777832 96.005859 4525.469238 96.042374 4453.037109 97.076317 2266.240967 98.608559 2219.774658 101.567612 2110.586914 105.070122 3652.422607 108.042183 16422.322266 118.07312 3092.947266 120.08062 6779.654297 126.052353 2698.810059 131.04982 2154.753906 133.030533 2479.782227 138.102097 7527.233398 145.060333 2691.688721 147.08342 3020.300293 148.111847 18286.232422 152.031662 195151.796875 152.041229 3171.655273 158.095703 4160.978516 168.112473 5453.814941 172.096054 2509.793701 176.106903 52068.160156 178.123138 5688.141602 182.05751 110999.921875 192.078201 6853.047852 194.116745 2919.705322 194.133972 2337.285156 196.096771 3123.60498 197.133163 9501.265625 210.036469 2449.579102 210.052277 137045.5625 210.069397 3738.623535 210.088562 3651.174805 212.102295 6263.621094 219.117325 3239.401123 221.103714 23882.259766 222.112244 43403.203125 224.127411 5898.333496 236.211197 2602.91626 237.167496 4161.033691 237.215042 20746.972656 239.115555 3959.517334 247.111557 8853.478516 248.10994 2934.810791 256.181763 27211.308594 265.093201 3850.899414 283.054871 23125.308594 283.104797 750410.3125 283.168884 14945.849609 283.218201 19810.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353420 PEPMASS=261.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O3/c1-9(8-17)16-13(14(18)19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7-9,13,15-16H,6H2,1H3,(H,18,19) INCHIAUX=OUNPZXXKUILTIN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353420 SCANS=10393 70.065781 55932.960938 72.081497 15972.919922 73.212181 8338.650391 74.060623 11408.238281 84.044907 148423.53125 84.081131 24029.068359 86.096901 15636.731445 86.320831 8096.402344 91.054703 8780.084961 92.55159 25648.853516 100.039848 13471.250977 102.055412 56767.007812 110.096527 12746.549805 111.091873 9828.53125 112.03952 37562.492188 112.087288 33368.09375 113.083771 118166.65625 114.072067 14783.818359 114.091667 30181.876953 115.055107 26235.039062 115.0755 32919.605469 116.070953 24470.935547 116.10717 49373.488281 117.057663 23646.679688 117.070084 23579.197266 118.065193 357901.40625 120.596786 8900.407227 126.091423 19420.419922 127.086441 22279.242188 128.107315 66940.976562 129.070496 10330.676758 130.049957 358929.90625 130.064667 90575.28125 130.086121 158435.59375 132.064697 33698.429688 132.080734 1836084.125 133.031738 10970.358398 140.070358 31877.894531 140.081314 14393.18457 140.106934 28779.580078 142.06488 63834.9375 142.122589 30193.802734 143.072571 58966.5625 144.044464 40144.855469 144.080673 1039048.125 144.10199 62036.859375 145.075699 17246.300781 146.03627 24596.794922 146.041153 35700.359375 146.059875 5313791.5 147.07637 38414.175781 155.081329 11921.1875 156.067642 18723.943359 156.080551 364042.5625 156.101013 17443.892578 157.07663 12716.674805 158.084259 140031.765625 158.096405 36887.546875 160.042419 25389.833984 160.075562 80870.898438 167.071884 43572.417969 168.080139 19331.349609 168.10202 36170.609375 168.13768 12663.443359 170.048279 8406.131836 170.059906 340200.4375 170.081085 197198.375 170.096313 399663.5625 170.117432 14980.310547 171.091614 22239.044922 172.076508 42328.699219 172.107819 755461.75 174.112152 96005.75 180.080093 21178.414062 182.083923 16368.859375 182.096375 335123.875 183.091614 63716.6875 183.112427 15859.516602 184.075729 27143.537109 186.075851 23078.349609 186.093033 17377.199219 186.112045 148239.59375 187.122986 25422.232422 188.025269 33245.660156 188.035324 81988.445312 188.042694 75484.976562 188.070404 11843166.0 188.09874 58547.289062 188.105652 85175.421875 188.127533 73281.4375 194.082535 10750.826172 197.107162 728061.0625 198.091309 17346.501953 199.122681 52435.132812 202.086273 15541.828125 202.143478 382045.1875 211.057632 9263.243164 211.107651 15234.670898 212.090897 11143.910156 212.126801 15493.607422 215.117706 966129.5 220.09993 51701.152344 222.062653 14099.302734 226.085312 24889.710938 228.065857 46017.828125 228.087463 18454.322266 229.069397 372530.84375 229.090607 7790.260254 229.117371 172666.546875 229.154984 27441.974609 229.167587 12794.678711 243.112427 1989056.25 243.165985 23901.867188 244.096573 30018.199219 251.481705 10844.395508 261.098297 15485.066406 261.122711 562769.375 261.192596 480237.84375 261.217377 12988.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016353421 PEPMASS=283.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H16N2O3/c1-9(8-17)16-13(14(18)19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7-9,13,15-16H,6H2,1H3,(H,18,19) INCHIAUX=OUNPZXXKUILTIN-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353421 SCANS=10394 51.60804 1756.048828 54.095871 1820.822266 60.514069 1890.828491 64.623047 2107.11792 70.065567 3292.776855 70.775688 2526.461914 75.659477 2042.182129 76.383232 2219.602783 79.278397 1838.435181 80.39138 2106.945801 92.553383 2482.777832 96.005859 4525.469238 96.042374 4453.037109 97.076317 2266.240967 98.608559 2219.774658 101.567612 2110.586914 105.070122 3652.422607 108.042183 16422.322266 118.07312 3092.947266 120.08062 6779.654297 126.052353 2698.810059 131.04982 2154.753906 133.030533 2479.782227 138.102097 7527.233398 145.060333 2691.688721 147.08342 3020.300293 148.111847 18286.232422 152.031662 195151.796875 152.041229 3171.655273 158.095703 4160.978516 168.112473 5453.814941 172.096054 2509.793701 176.106903 52068.160156 178.123138 5688.141602 182.05751 110999.921875 192.078201 6853.047852 194.116745 2919.705322 194.133972 2337.285156 196.096771 3123.60498 197.133163 9501.265625 210.036469 2449.579102 210.052277 137045.5625 210.069397 3738.623535 210.088562 3651.174805 212.102295 6263.621094 219.117325 3239.401123 221.103714 23882.259766 222.112244 43403.203125 224.127411 5898.333496 236.211197 2602.91626 237.167496 4161.033691 237.215042 20746.972656 239.115555 3959.517334 247.111557 8853.478516 248.10994 2934.810791 256.181763 27211.308594 265.093201 3850.899414 283.054871 23125.308594 283.104797 750410.3125 283.168884 14945.849609 283.218201 19810.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353422 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9-6(3)4-10/h4-7,9H,1-3H3,(H,11,12) INCHIAUX=JUVGXBPTGCFNHG-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353422 SCANS=10395 58.577278 9719.228516 58.830349 10383.19043 59.050098 42594.199219 70.060257 14686.012695 70.065857 1032067.8125 72.081688 14583.816406 81.183907 13719.355469 81.774529 11990.204102 86.097038 60874.300781 87.100151 81194.234375 90.977158 15071.249023 92.549088 21008.65625 92.554466 20090.730469 95.091721 13153.589844 96.081299 21804.257812 100.112534 135318.71875 110.096733 1327980.5 112.933937 10496.000977 114.055153 33626.511719 116.070824 103546.085938 127.243813 10750.537109 128.064651 18279.269531 128.076294 19486.519531 128.087219 84161.492188 128.107071 13730810.0 128.122421 60066.695312 128.126968 90101.132812 128.143951 26781.083984 132.101562 28524.082031 133.105453 57633.554688 139.192139 11678.595703 146.118057 15089.706055 156.05954 13322.304688 156.075134 41735.722656 156.08136 27733.972656 156.101822 6263468.5 156.128113 45876.132812 163.427567 11288.541992 174.045685 15940.851562 174.071945 34932.238281 174.080872 120360.546875 174.087479 78626.359375 174.112366 17066758.0 174.137405 108581.945312 174.14357 134962.78125 174.152283 35366.597656 174.170731 21085.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016353423 PEPMASS=196.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9-6(3)4-10/h4-7,9H,1-3H3,(H,11,12) INCHIAUX=JUVGXBPTGCFNHG-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353423 SCANS=10396 66.536949 9228.125 69.056862 8195.552734 74.483368 7495.736816 89.389267 7777.953613 92.550102 15653.6875 104.368973 7503.084473 128.107056 30221.535156 150.088806 102409.25 178.083664 1078298.875 185.337738 8883.235352 196.046234 20901.927734 196.056839 74268.148438 196.064346 51315.902344 196.09433 9839065.0 196.124115 63525.464844 196.131607 67358.328125 196.142395 27554.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016353424 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12) INCHIAUX=PEIJGFQXVYTKOX-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353424 SCANS=10397 58.577278 9719.228516 58.830349 10383.19043 59.050098 42594.199219 70.060257 14686.012695 70.065857 1032067.8125 72.081688 14583.816406 81.183907 13719.355469 81.774529 11990.204102 86.097038 60874.300781 87.100151 81194.234375 90.977158 15071.249023 92.549088 21008.65625 92.554466 20090.730469 95.091721 13153.589844 96.081299 21804.257812 100.112534 135318.71875 110.096733 1327980.5 112.933937 10496.000977 114.055153 33626.511719 116.070824 103546.085938 127.243813 10750.537109 128.064651 18279.269531 128.076294 19486.519531 128.087219 84161.492188 128.107071 13730810.0 128.122421 60066.695312 128.126968 90101.132812 128.143951 26781.083984 132.101562 28524.082031 133.105453 57633.554688 139.192139 11678.595703 146.118057 15089.706055 156.05954 13322.304688 156.075134 41735.722656 156.08136 27733.972656 156.101822 6263468.5 156.128113 45876.132812 163.427567 11288.541992 174.045685 15940.851562 174.071945 34932.238281 174.080872 120360.546875 174.087479 78626.359375 174.112366 17066758.0 174.137405 108581.945312 174.14357 134962.78125 174.152283 35366.597656 174.170731 21085.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016353425 PEPMASS=196.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_pyruvaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C8H15NO3/c1-5(2)7(8(11)12)9-4-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12) INCHIAUX=PEIJGFQXVYTKOX-UHFFFAOYSA-N PUBMED=pyruvaldehyde_Amine_batch1_P1_A3.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353425 SCANS=10398 66.536949 9228.125 69.056862 8195.552734 74.483368 7495.736816 89.389267 7777.953613 92.550102 15653.6875 104.368973 7503.084473 128.107056 30221.535156 150.088806 102409.25 178.083664 1078298.875 185.337738 8883.235352 196.046234 20901.927734 196.056839 74268.148438 196.064346 51315.902344 196.09433 9839065.0 196.124115 63525.464844 196.131607 67358.328125 196.142395 27554.603516 END IONS BEGIN IONS TITLE=CCMSLIB00016353426 PEPMASS=236.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO6/c11-5-6(12)4-10-7(9(15)16)2-1-3-8(13)14/h6-7,10-12H,1-5H2,(H,13,14)(H,15,16)/t6-,7?/m1/s1 INCHIAUX=PQRMMWWWNOUJSA-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353426 SCANS=10399 56.050671 2045.832764 57.127102 1618.236694 58.52932 1589.040649 62.63887 1779.642456 62.746799 1698.339233 64.67086 1569.003662 74.060608 3946.580078 75.322433 1595.096069 92.549362 2741.555176 92.554207 3151.137451 98.060349 12907.224609 107.702377 2041.203247 110.060333 4074.57251 112.076027 9234.03125 112.617897 2267.530518 116.070557 2309.178711 121.06472 4434.182617 128.070541 12848.019531 130.086197 8347.074219 136.075653 3477.312988 142.084793 2112.460205 144.065414 8438.902344 154.08609 23180.980469 156.065353 3787.023193 172.096542 17472.839844 174.07605 3727.801514 174.753159 1871.475586 176.092209 3577.355957 182.080978 5222.296387 190.107132 201678.859375 190.124954 4489.972168 190.157227 2172.16333 200.091599 34142.683594 218.102005 7627.921875 218.190643 10954.098633 236.112457 217209.046875 236.163071 9169.760742 236.200043 4525.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016353427 PEPMASS=236.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO6/c11-5-6(12)4-10-7(9(15)16)2-1-3-8(13)14/h6-7,10-12H,1-5H2,(H,13,14)(H,15,16)/t6-,7?/m1/s1 INCHIAUX=PQRMMWWWNOUJSA-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353427 SCANS=10400 52.961288 3312.740723 55.018841 7674.631836 56.05051 13932.402344 57.03455 6868.894043 59.027191 8872.150391 67.302673 3949.131104 68.622559 4123.168945 71.049782 4985.587402 71.982727 11111.489258 74.060677 67647.0625 80.050293 3905.887207 82.046997 4221.009277 82.065567 19918.513672 83.07901 4223.137207 84.081284 19128.28125 86.015266 9465.976562 90.976967 14439.083984 91.288383 3887.756348 92.071167 19638.855469 92.549553 10031.460938 94.065872 7656.187012 96.081596 10088.507812 98.06041 199782.234375 98.066872 8652.742188 99.044319 15326.335938 100.076027 22040.980469 101.06015 4130.540527 104.99279 21898.771484 108.080818 18175.867188 110.06031 86376.398438 112.075943 147857.84375 116.070839 27870.234375 116.230202 3939.89502 117.054893 4796.600098 124.075706 27311.894531 126.089981 4507.1875 128.070602 199213.75 128.080338 5551.585938 130.086212 108154.8125 136.075638 50479.066406 142.086395 43502.921875 144.06546 134051.078125 145.0495 8835.495117 146.081055 6071.173828 154.086105 401961.1875 154.095718 8258.09082 156.065308 85975.648438 170.081161 34999.90625 172.081573 7897.228027 172.096619 273961.78125 172.979691 4953.593262 174.075851 99374.773438 182.081009 78250.335938 188.091583 14192.71582 190.071503 25185.683594 190.07869 17975.617188 190.107193 3159962.5 190.135818 17755.791016 190.142761 23525.080078 200.091583 495534.8125 218.102066 114499.765625 236.056946 87349.53125 236.112518 3032802.5 236.152283 14091.829102 236.16272 27287.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016353428 PEPMASS=236.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO6/c11-5-6(12)4-10-7(9(15)16)2-1-3-8(13)14/h6-7,10-12H,1-5H2,(H,13,14)(H,15,16)/t6-,7?/m1/s1 INCHIAUX=PQRMMWWWNOUJSA-ULUSZKPHSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353428 SCANS=10401 50.381149 2007.97644 51.912552 1845.546143 56.05085 4044.962646 57.034641 4521.181152 60.045582 3917.703857 68.050667 3225.588867 70.066307 2412.539307 72.045181 18076.210938 74.061157 8471.956055 75.045036 2022.104248 77.076767 2194.684082 82.029747 3909.891846 82.065903 2571.869629 84.045517 3976.025635 86.061119 6381.896484 86.940987 2261.457031 87.04509 2519.19458 88.04023 6437.177246 88.076622 4108.974121 89.522598 2095.072754 91.054558 15988.873047 92.058434 2339.859863 96.045349 4814.049316 98.060364 15517.500977 100.040092 4468.526367 100.113022 2709.444092 102.055313 48323.9375 104.070923 29403.109375 104.076859 2469.171875 105.070763 9191.647461 106.697304 2202.830322 114.055054 34639.023438 114.06179 2689.982422 116.070824 135754.5625 117.054764 53942.96875 117.062393 3349.317627 119.086037 3795.950439 126.055511 7816.518066 127.826927 2083.304443 128.070633 19332.208984 132.065506 70766.289062 132.081314 5503.480957 134.081177 47248.175781 134.096527 3803.854004 140.070297 29692.375 140.078735 2416.02417 144.06546 51304.652344 145.037888 4726.615723 145.049469 100388.09375 146.081192 16019.928711 158.081146 91487.65625 158.096268 12512.426758 162.076172 6893.597656 165.437561 2453.115234 172.169952 3217.880371 174.075912 6518.081055 176.060104 6974.503418 176.091614 1038214.3125 176.104416 40227.953125 176.124054 7149.355957 177.726517 2349.693359 194.102112 84542.15625 194.117844 18656.863281 218.101639 79391.734375 218.156006 2718.517334 218.189255 4431.147949 236.111786 502504.78125 236.159943 10638.167969 236.182144 20084.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016353429 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@@H](O)CO)ccc1O INCHI=InChI=1S/C12H19NO4/c1-17-12-6-9(2-3-11(12)16)4-5-13-7-10(15)8-14/h2-3,6,10,13-16H,4-5,7-8H2,1H3/t10-/m1/s1 INCHIAUX=VRSRSXLGTHESDD-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353429 SCANS=10402 53.733631 17156.314453 53.761799 15973.614258 55.199402 16567.458984 57.119511 14975.578125 60.533798 23432.992188 62.172001 13416.787109 65.726738 14978.003906 74.060822 25117.974609 91.054657 417911.46875 92.071114 252067.515625 92.551903 60452.988281 95.049599 222394.71875 103.166786 18712.308594 104.070778 139214.015625 106.086761 54459.789062 115.727814 18440.150391 118.086777 52684.023438 119.049248 869519.6875 123.080643 59664.105469 133.065811 20264.097656 136.051834 111904.367188 137.059586 231517.671875 151.042618 46187.378906 151.049866 139698.125 151.055679 97886.539062 151.075226 18994322.0 151.100555 120351.601562 151.107697 45081.097656 155.628311 15624.283203 180.102386 27999.376953 224.127228 210797.84375 242.137589 10233884.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353430 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC[C@@H](O)CO)ccc1O INCHI=InChI=1S/C12H19NO4/c1-17-12-6-9(2-3-11(12)16)4-5-13-7-10(15)8-14/h2-3,6,10,13-16H,4-5,7-8H2,1H3/t10-/m1/s1 INCHIAUX=VRSRSXLGTHESDD-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353430 SCANS=10403 51.023991 31864.808594 54.724098 34267.207031 55.46204 32932.878906 60.533901 73451.679688 62.07188 40831.597656 64.925247 41731.878906 65.039742 64784.914062 68.086937 36186.449219 69.289513 40389.9375 74.060944 44122.839844 79.055122 37430.292969 81.494728 37873.550781 91.054642 1388271.625 91.060242 89070.570312 92.071083 898623.0 92.553177 169423.828125 94.624443 35568.09375 95.049492 668236.625 104.070892 479599.15625 119.049263 2827954.75 123.080452 260111.96875 136.051575 409045.15625 137.059433 333062.4375 151.028168 82558.4375 151.042572 158245.53125 151.049927 426502.375 151.055267 309413.875 151.075195 63546508.0 151.095474 358881.625 151.10054 466737.3125 151.10762 133433.984375 179.228607 38637.605469 180.10173 179197.453125 224.127594 341399.6875 242.138016 30981578.0 242.283356 54572.734375 248.965317 41767.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016353431 PEPMASS=269.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@@H](O)CO)cc1 INCHI=InChI=1S/C12H16N2O5/c15-7-10(16)5-13-9-3-1-8(2-4-9)12(19)14-6-11(17)18/h1-4,10,13,15-16H,5-7H2,(H,14,19)(H,17,18)/t10-/m1/s1 INCHIAUX=KROCIIJWVPIWSA-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353431 SCANS=10404 52.995449 2082.514893 63.045151 2223.521973 68.93541 2160.31543 69.818077 2309.865479 71.982399 6056.725098 74.02401 3925.102051 82.721413 2273.836914 83.749634 1988.888306 87.252411 2047.745361 90.977043 12635.228516 91.980614 2499.88623 92.553909 11386.831055 94.065361 5219.633301 105.057663 5692.239258 106.058922 3873.425781 106.065468 38688.90625 120.044739 12506.574219 120.08075 9863.158203 130.064926 3886.314941 132.044067 8629.254883 132.080856 50123.261719 146.05983 46132.289062 150.091415 29699.087891 152.078339 3616.064453 158.059891 12398.228516 158.963516 3930.19165 161.070572 13976.845703 163.086426 8879.402344 168.1017 69721.117188 176.070847 32871.949219 194.044388 13737.238281 194.051453 10637.588867 194.08107 2059982.0 194.109558 11337.365234 194.117844 15681.576172 195.075729 3647.918457 198.088165 2660.2771 205.060699 14930.96875 206.138657 3123.713867 207.076218 338445.4375 221.091812 28153.488281 231.063293 2338.856934 233.091675 62931.933594 241.974915 2327.688477 244.757599 2570.949463 251.102341 91473.476562 251.181839 3294.766846 269.113098 260899.234375 269.145081 28434.810547 END IONS BEGIN IONS TITLE=CCMSLIB00016353432 PEPMASS=291.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC[C@@H](O)CO)cc1 INCHI=InChI=1S/C12H16N2O5/c15-7-10(16)5-13-9-3-1-8(2-4-9)12(19)14-6-11(17)18/h1-4,10,13,15-16H,5-7H2,(H,14,19)(H,17,18)/t10-/m1/s1 INCHIAUX=KROCIIJWVPIWSA-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353432 SCANS=10405 60.43829 3231.292969 67.276894 2314.064453 79.554268 3015.975098 90.971703 4181.470703 90.977119 34845.148438 91.980309 13443.301758 92.550911 5682.314453 95.412773 3144.540527 146.05954 8045.394531 147.054382 2902.061768 158.964401 16554.599609 159.96727 17177.166016 176.070648 4060.252197 190.085449 2926.486328 194.081009 805172.75 216.062836 540617.0625 226.951508 3486.474854 227.953949 4304.383789 273.082275 5422.479492 291.027344 6736.818359 291.094543 943391.125 291.184998 4359.612793 END IONS BEGIN IONS TITLE=CCMSLIB00016353433 PEPMASS=295.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@@H](O)CO INCHI=InChI=1S/C14H18N2O5/c17-7-10(19)6-16-13(14(20)21)3-8-5-15-12-2-1-9(18)4-11(8)12/h1-2,4-5,10,13,15-19H,3,6-7H2,(H,20,21)/t10-,13+/m1/s1 INCHIAUX=VPDHLHATFLMBPG-MFKMUULPSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353433 SCANS=10406 53.910839 1858.776123 53.967751 2129.170898 54.369049 1680.207886 63.323002 2281.676025 64.393532 2073.418701 74.060631 2882.083984 88.039886 27270.548828 92.071037 14121.5 92.553612 9427.172852 102.049271 3105.330566 102.055344 38490.1875 112.112198 9712.526367 113.115997 11980.129883 114.908882 2286.478271 119.87043 2526.55127 130.049789 6140.455078 132.080719 3635.371094 132.101837 8835.253906 133.105225 4890.712402 134.059875 21245.828125 134.09584 3847.508057 146.059967 4512.248535 146.117599 29338.179688 147.121033 27622.636719 148.051102 3726.411621 148.060364 120697.09375 148.07547 365400.53125 150.131958 2995.378174 151.075974 2896.799805 157.085327 2793.533691 157.15834 2364.89624 158.059952 6795.647949 158.118286 12468.145508 158.128937 2317.089844 158.964752 2767.471191 159.068161 4187.014648 160.039291 2939.794189 160.0755 61977.96875 162.054764 261974.609375 167.418732 2180.4104 172.952316 3399.801514 180.403061 2718.417725 186.054596 26383.904297 186.111679 3779.811523 203.174271 3650.692383 204.065369 913786.875 204.12265 8176.256836 204.178772 17803.628906 206.467392 2523.1521 215.99231 2973.316895 223.164429 3247.263428 224.168411 5729.61377 249.122955 60275.058594 254.009476 29656.814453 272.02005 59759.925781 277.143951 4280.745117 295.038086 5263.656738 295.082947 3718.381348 295.092041 6163.12793 295.128387 301630.625 295.184875 22227.707031 295.240723 63011.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016353434 PEPMASS=295.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@@H](O)CO INCHI=InChI=1S/C14H18N2O5/c17-7-10(19)6-16-13(14(20)21)3-8-5-15-12-2-1-9(18)4-11(8)12/h1-2,4-5,10,13,15-19H,3,6-7H2,(H,20,21)/t10-,13+/m1/s1 INCHIAUX=VPDHLHATFLMBPG-MFKMUULPSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353434 SCANS=10407 51.015598 20111.375 56.74527 10565.117188 59.649429 10080.568359 71.248711 11080.019531 74.060478 18897.861328 74.458214 11776.691406 88.039886 196740.375 90.97715 4606000.5 90.988869 26791.292969 92.071053 152541.953125 92.321022 11945.772461 92.548576 29279.46875 92.554878 39144.292969 98.18029 12649.907227 102.055328 269332.78125 103.054451 12367.763672 108.915962 11656.447266 112.653107 11324.645508 120.081123 17866.560547 130.049805 43853.960938 132.081116 24924.910156 134.06012 177531.53125 146.060135 42819.363281 148.051025 34300.632812 148.06044 1101550.625 148.075562 3156334.75 158.060318 81781.5625 158.963913 3993462.0 159.067902 21133.390625 160.039093 37555.175781 160.065018 9879.853516 160.075424 543074.25 160.08876 15852.256836 162.054749 2322969.0 170.571259 13585.682617 176.071564 12289.881836 181.376892 13500.055664 186.054443 197132.78125 204.025391 50751.4375 204.065338 7867027.0 204.115936 18390.710938 226.951141 950444.125 233.087097 35309.84375 249.123108 465216.8125 295.128357 2763414.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353435 PEPMASS=317.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC[C@@H](O)CO INCHI=InChI=1S/C14H18N2O5/c17-7-10(19)6-16-13(14(20)21)3-8-5-15-12-2-1-9(18)4-11(8)12/h1-2,4-5,10,13,15-19H,3,6-7H2,(H,20,21)/t10-,13+/m1/s1 INCHIAUX=VPDHLHATFLMBPG-MFKMUULPSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353435 SCANS=10408 54.265099 8041.317383 55.510971 7829.605469 56.480148 10763.594727 72.990547 8969.15918 79.276283 15310.933594 90.1633 9389.361328 92.548531 21525.740234 92.554451 24101.269531 114.052681 72661.820312 126.052567 343935.65625 156.095428 11075.369141 164.89035 11757.916992 170.042206 2643929.0 198.052368 924468.6875 226.04718 1029349.75 226.070404 13621.71875 239.080688 10748.12207 254.968582 10802.860352 271.105042 47154.394531 273.120331 25256.910156 299.099884 114666.054688 317.032776 64034.332031 317.05069 40264.152344 317.11026 9941853.0 317.187164 64088.804688 317.20816 25336.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016353436 PEPMASS=206.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@@H](O)CO INCHI=InChI=1S/C9H19NO4/c11-7-8(12)6-10-5-3-1-2-4-9(13)14/h8,10-12H,1-7H2,(H,13,14)/t8-/m1/s1 INCHIAUX=WRQXNHVDJBSSFS-MRVPVSSYSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353436 SCANS=10409 51.53363 20613.628906 51.535851 7481.856445 52.23859 4517.385254 52.675449 4788.978516 56.050308 13606.115234 57.03471 9054.576172 63.14975 5468.549805 63.625751 5265.88916 67.054916 11454.445312 69.067162 11051.348633 69.070549 100341.875 69.143387 5011.861328 70.065811 9645.258789 73.065498 15387.344727 74.060806 29380.066406 78.761673 6046.126465 79.054512 7777.621094 84.0812 13460.802734 85.10965 5478.945801 92.071037 86146.492188 92.553429 19985.205078 96.044762 6824.550781 96.081093 33842.421875 97.065262 44511.816406 98.09034 12339.832031 98.096832 338740.75 100.112968 5196.94043 102.054771 5790.237793 102.127701 6264.20166 105.070137 21640.408203 107.085648 6351.120117 109.101387 7939.271973 110.096581 15009.705078 112.112358 56748.113281 113.045288 5153.418457 114.091507 68270.992188 115.075577 54059.824219 121.473877 6251.35498 124.112129 63399.316406 126.091347 618912.125 132.101868 9135.707031 140.106735 102328.109375 144.101776 576742.125 144.110626 8456.978516 144.113846 12807.939453 152.094177 6995.088867 152.106781 241592.109375 152.116257 3652.977051 158.117844 43894.9375 170.117294 1018834.9375 188.127899 753571.5 199.060822 5711.748047 200.029556 5747.285645 206.097748 56847.222656 206.106033 33995.210938 206.138489 8607006.0 206.169662 55437.652344 206.178787 54708.296875 206.190552 30753.863281 206.213959 6295.609863 206.223404 7801.878418 207.57077 7152.909668 213.983231 6506.771484 END IONS BEGIN IONS TITLE=CCMSLIB00016353437 PEPMASS=206.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC[C@@H](O)CO INCHI=InChI=1S/C9H19NO4/c11-7-8(12)6-10-5-3-1-2-4-9(13)14/h8,10-12H,1-7H2,(H,13,14)/t8-/m1/s1 INCHIAUX=WRQXNHVDJBSSFS-MRVPVSSYSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353437 SCANS=10410 51.533871 47418.9375 55.018829 8303.162109 55.055649 24774.384766 56.050331 41951.082031 57.034569 11736.097656 58.06599 7994.928711 63.045479 4393.804688 64.021843 4335.768555 64.154518 3973.040771 65.045387 4318.84668 67.055008 39267.546875 68.050232 17834.832031 69.067558 8021.493652 69.070572 385192.625 70.065826 44851.832031 73.065437 66880.5 74.060722 118955.023438 75.044884 7583.059082 75.862282 4662.881836 79.054863 24268.679688 81.070549 17879.638672 82.065567 11931.716797 84.044853 18352.306641 84.081284 44646.546875 86.060432 6601.59668 88.076042 5326.492188 92.06514 12095.823242 92.071083 351051.03125 92.07724 5990.182617 92.549538 21060.458984 94.065628 5435.524414 95.049492 25126.615234 95.086014 15995.047852 96.044884 27344.632812 96.076523 2984.091064 96.081131 141484.5625 97.065163 141601.15625 98.060532 7831.672363 98.096809 1309341.875 98.959877 4715.864746 100.112396 6119.280273 102.055077 30001.923828 105.069923 5872.401855 107.0858 19782.472656 108.080673 9561.981445 109.101311 35428.023438 110.096581 54310.488281 112.104286 9014.345703 112.112267 208813.40625 114.091553 253574.796875 114.099678 6856.515625 115.075546 159628.921875 122.097107 5676.671875 123.081192 5982.071777 124.076141 8415.496094 124.102943 10517.566406 124.112152 225682.328125 126.091347 2418141.25 126.110298 13483.499023 128.106964 6855.092773 130.469955 5284.846191 132.101974 29754.126953 134.096237 21751.621094 135.080139 9215.016602 140.095535 10453.708008 140.106796 424466.09375 140.117905 11221.394531 142.122894 8770.308594 144.101746 2030835.5 144.12532 16496.478516 152.106766 910651.8125 158.117386 159678.78125 158.130127 8189.647461 170.087631 18590.791016 170.11731 3754026.5 188.093399 17266.927734 188.127899 2647082.25 204.717667 10485.601562 206.042755 10961.71875 206.048111 8876.452148 206.063919 20301.589844 206.074631 37247.050781 206.08609 59664.679688 206.098129 178190.625 206.106186 147003.9375 206.138458 26206738.0 206.169617 128474.078125 206.179138 180968.359375 206.190598 72360.671875 206.201767 25457.314453 206.215683 14372.6875 206.223938 25525.216797 207.574265 11487.067383 207.593536 7989.454102 END IONS BEGIN IONS TITLE=CCMSLIB00016353438 PEPMASS=263.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C11H22N2O5/c1-8(15)13-10(11(17)18)4-2-3-5-12-6-9(16)7-14/h9-10,12,14,16H,2-7H2,1H3,(H,13,15)(H,17,18)/t9-,10+/m1/s1 INCHIAUX=RAVDCJBNKGJMKS-ZJUUUORDSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353438 SCANS=10411 50.813412 5083.654785 56.050541 8683.677734 60.045132 17904.517578 65.788681 27900.820312 67.055038 6059.229492 69.07077 5713.793457 70.065987 23102.335938 71.982697 44782.765625 74.024834 7258.47168 74.060799 14255.849609 82.065887 9621.363281 84.081383 944396.75 85.065353 36829.253906 85.674828 5637.322266 86.015381 77596.046875 86.096939 46973.96875 90.977219 152675.109375 92.071053 78266.375 92.547768 14158.105469 92.553864 26325.263672 96.081299 61087.175781 98.096863 93145.65625 102.091797 17638.359375 102.93676 6335.754883 110.096817 59038.3125 112.075844 17497.357422 112.112267 18164.310547 113.107597 85802.273438 116.070793 12221.202148 117.054787 11721.230469 122.096458 128588.578125 124.075317 12539.302734 124.11171 35285.617188 126.091438 236774.0 126.100807 12366.094727 127.12236 7098.905273 128.061722 10762.195312 128.070679 131872.828125 128.079346 12501.25 128.10733 31333.361328 129.102127 67655.46875 130.04985 10667.905273 130.086258 870272.6875 132.797546 6209.277832 137.10733 17798.404297 138.091125 28049.146484 139.122971 64893.109375 140.10675 62350.71875 141.101639 15012.467773 142.086197 103168.28125 142.122757 8724.958008 144.101807 11281.838867 153.101501 7412.665527 154.086136 26441.535156 155.117722 402438.90625 156.100891 15159.630859 157.133011 57869.644531 158.117432 1570526.125 158.964249 35655.695312 159.113037 53806.625 160.132843 40645.757812 166.606491 6462.680176 167.117905 10499.523438 168.101425 32919.433594 172.081726 6913.810547 172.0858 4338.04834 172.096558 172079.0 173.128128 9554.47168 176.127853 131225.171875 181.13237 29582.384766 183.111786 13799.838867 184.096878 42505.082031 185.111313 9380.280273 185.128311 315007.875 186.113037 17411.464844 189.12352 10016.875977 199.14357 16062.682617 200.127502 35877.425781 201.123306 346117.84375 203.138855 485872.3125 204.123062 10676.594727 207.956909 26300.246094 209.128067 18968.152344 214.421234 6013.17334 215.138626 18943.349609 219.170486 17738.171875 221.149307 1000453.25 227.090042 7920.028809 227.138687 675916.625 245.149261 554683.5 263.085083 26016.822266 263.101624 83986.835938 263.113159 60992.574219 263.159882 11868561.0 263.204407 64073.902344 263.21817 82062.726562 263.235016 28243.349609 263.268097 10656.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016353439 PEPMASS=285.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C11H22N2O5/c1-8(15)13-10(11(17)18)4-2-3-5-12-6-9(16)7-14/h9-10,12,14,16H,2-7H2,1H3,(H,13,15)(H,17,18)/t9-,10+/m1/s1 INCHIAUX=RAVDCJBNKGJMKS-ZJUUUORDSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353439 SCANS=10412 54.18784 16951.164062 54.970089 19651.039062 57.253361 17462.361328 57.681709 17516.017578 71.284073 42107.191406 71.982811 47991.058594 82.980583 22468.160156 86.015388 133256.375 90.977158 159146.234375 92.553009 85639.460938 95.010643 99680.140625 108.078934 24480.466797 126.689987 21781.130859 146.53685 19347.205078 158.117661 27171.421875 158.963409 53475.121094 171.070724 21471.423828 180.083069 49070.796875 180.099243 1424152.75 180.115982 31768.960938 194.078247 180652.359375 197.125854 679395.625 200.322113 20277.398438 207.11026 323901.875 207.957047 76941.601562 208.094193 117437.90625 211.104889 58016.722656 225.120636 1923973.375 226.105072 170843.125 243.13092 400536.0 267.131348 243622.359375 272.738892 27688.021484 285.056915 55655.390625 285.075684 154516.90625 285.089813 108592.679688 285.141602 23452556.0 285.194183 141622.09375 285.20697 176658.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016353440 PEPMASS=210.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@@H](O)CO INCHI=InChI=1S/C12H19NO2/c1-10(13-8-12(15)9-14)7-11-5-3-2-4-6-11/h2-6,10,12-15H,7-9H2,1H3/t10?,12-/m1/s1 INCHIAUX=DNSFGWHXSSHUKJ-TVKKRMFBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353440 SCANS=10413 50.332199 33753.902344 51.023849 44599.714844 51.198349 32689.992188 52.536419 81380.039062 56.050411 62564.03125 59.688179 35441.175781 74.060707 644504.5 82.765953 41267.503906 85.369011 51112.613281 91.043083 75672.882812 91.054688 14329119.0 92.071053 2784110.25 92.547989 91331.5 92.55426 124550.101562 97.076523 92353.476562 105.070389 124022.390625 105.352417 43659.792969 109.076073 47882.242188 118.086349 134717.359375 119.049103 109390.898438 119.085617 14546560.0 119.103371 110040.421875 148.112091 282681.46875 150.089844 56769.402344 151.07518 4650021.5 152.07843 908609.375 169.104675 62405.335938 174.128342 44336.300781 180.197128 44633.1875 192.137939 723804.1875 205.458664 50518.605469 210.107605 245842.15625 210.148529 36869092.0 210.180359 119726.039062 210.191864 411130.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016353441 PEPMASS=210.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC[C@@H](O)CO INCHI=InChI=1S/C12H19NO2/c1-10(13-8-12(15)9-14)7-11-5-3-2-4-6-11/h2-6,10,12-15H,7-9H2,1H3/t10?,12-/m1/s1 INCHIAUX=DNSFGWHXSSHUKJ-TVKKRMFBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353441 SCANS=10414 52.53648 160038.265625 52.614971 81790.953125 53.08514 69030.460938 56.05014 119579.804688 57.305809 77075.710938 74.060707 1444262.25 91.054688 30304822.0 91.066307 141319.53125 92.07106 6508838.0 92.548843 179826.59375 92.554619 174709.671875 118.086372 319773.65625 119.085632 32298868.0 148.112518 504158.46875 192.137909 1446728.5 210.107086 579534.1875 210.148544 84216928.0 210.180832 380402.09375 210.190323 664547.125 210.236252 131974.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016353442 PEPMASS=315.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C13H22N4O5/c1-17-8-15-5-9(17)4-11(13(21)22)16-12(20)2-3-14-6-10(19)7-18/h5,8,10-11,14,18-19H,2-4,6-7H2,1H3,(H,16,20)(H,21,22)/t10-,11+/m1/s1 INCHIAUX=JOQDBPIVALMGLR-MNOVXSKESA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353442 SCANS=10415 50.015659 13034.173828 53.02496 22912.580078 54.453899 13899.401367 55.13279 16008.417969 55.135769 15047.583008 59.384251 14026.231445 62.9874 16114.907227 71.200897 15333.273438 78.790024 36839.351562 82.053703 16393.892578 82.577263 15293.379883 83.060829 21618.333984 86.060417 62254.734375 92.552963 36207.65625 94.153008 15650.202148 95.060928 33063.847656 96.068657 138717.53125 97.076447 31292.291016 104.07093 1309164.125 104.076828 23715.572266 107.625298 16104.927734 109.076271 1989914.0 109.081871 34104.6875 109.084053 40038.40625 110.071457 253844.21875 111.05616 20612.195312 118.086502 81055.445312 119.137848 15916.115234 121.076561 15507.263672 124.087143 332924.90625 125.070969 31767.708984 126.102623 399118.0 128.070679 21091.353516 132.101898 46717.09375 135.055435 23151.482422 144.992752 49808.242188 150.102524 234694.3125 151.086334 24667.560547 152.081696 409825.78125 153.065674 730698.5 158.641556 16327.080078 160.53804 17002.162109 163.107666 76489.09375 164.080963 74116.914062 164.092804 207918.265625 165.792526 17243.753906 166.097305 159675.5 168.1129 1685501.375 170.092163 3197228.75 180.07695 176322.328125 180.1129 486500.8125 189.123047 18081.451172 190.861862 19156.179688 194.092255 727245.6875 196.071594 54103.035156 206.091995 47913.949219 209.139343 22075.335938 212.102646 8286009.5 212.143951 54372.175781 224.102631 3713095.5 241.128693 66328.015625 247.107941 269109.03125 253.129684 155286.09375 253.165375 62184.863281 269.163666 18038.501953 271.175842 135885.8125 279.145538 87304.117188 297.155457 432726.9375 315.088348 99193.867188 315.165619 18468160.0 315.225159 99247.515625 315.242584 116485.65625 334.068146 20025.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016353443 PEPMASS=315.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C13H22N4O5/c1-17-8-15-5-9(17)4-11(13(21)22)16-12(20)2-3-14-6-10(19)7-18/h5,8,10-11,14,18-19H,2-4,6-7H2,1H3,(H,16,20)(H,21,22)/t10-,11+/m1/s1 INCHIAUX=JOQDBPIVALMGLR-MNOVXSKESA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353443 SCANS=10416 54.435631 2262.958252 58.066071 2752.738037 58.418671 2570.162354 64.205803 2529.30127 64.508347 2646.477295 67.247063 2376.30127 77.967911 3063.946289 78.790123 5252.111328 82.756653 2819.125977 83.060928 6411.404297 86.060547 8659.950195 92.550148 4230.650879 92.554703 2832.113037 95.061043 6287.302246 96.068703 23426.503906 97.076469 7938.498047 104.063591 2536.999023 104.070923 205514.90625 109.076309 299764.65625 109.081818 5201.352539 110.071312 5530.239746 118.086563 14682.269531 124.087013 63881.3125 125.071136 3770.755859 126.102623 60515.511719 132.101944 8611.010742 135.054611 3490.234131 145.27803 2879.358887 150.102676 32731.107422 151.0867 6737.675293 152.081757 19685.488281 152.11528 2777.793945 153.065735 114342.601562 153.078186 6624.960938 163.107117 15073.686523 164.091858 38533.5625 166.097168 22951.236328 168.112976 275864.0625 170.092209 407814.4375 180.112946 73963.078125 180.127838 5952.368652 189.123489 3721.852539 194.092255 112309.140625 196.071777 7329.717285 206.091675 7674.453125 212.102737 1166324.0 212.144043 6304.976562 216.699905 3218.546387 224.102692 497030.96875 234.056244 3089.587891 241.128448 8564.322266 253.128571 18905.582031 253.166168 9716.96875 271.176178 13477.913086 279.144623 12231.43457 297.154999 63029.941406 315.089569 15204.307617 315.16571 2460156.25 315.243011 14051.931641 315.264862 13180.682617 315.307343 6549.317871 END IONS BEGIN IONS TITLE=CCMSLIB00016353444 PEPMASS=337.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C13H22N4O5/c1-17-8-15-5-9(17)4-11(13(21)22)16-12(20)2-3-14-6-10(19)7-18/h5,8,10-11,14,18-19H,2-4,6-7H2,1H3,(H,16,20)(H,21,22)/t10-,11+/m1/s1 INCHIAUX=JOQDBPIVALMGLR-MNOVXSKESA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353444 SCANS=10417 57.804241 10300.933594 66.953117 12096.380859 75.233887 8513.537109 76.425461 10205.892578 84.285004 24433.345703 84.728104 11682.410156 90.977074 66923.304688 91.137032 11471.699219 92.551567 51339.503906 93.898933 10666.067383 101.470741 9213.552734 114.052994 63703.414062 117.987877 20456.923828 119.057564 14043.850586 124.086548 18199.388672 126.052544 89835.15625 146.068558 31148.224609 158.068726 30171.039062 158.963562 52073.476562 159.967041 17367.492188 160.048615 14607.939453 161.537079 13239.00293 168.062805 544061.9375 168.077591 20877.650391 169.057999 12174.861328 174.063889 23873.9375 175.047531 122994.804688 185.089706 151967.5625 186.073486 1299587.375 192.074127 693274.5 192.091934 25746.197266 196.057526 13017.071289 201.110214 12822.210938 202.094513 88573.695312 206.09079 12861.030273 211.104675 37998.652344 212.722015 10978.088867 216.072983 15858.399414 217.105682 23715.792969 226.950058 18852.382812 227.954086 15691.25 234.08461 333781.375 242.087051 20582.306641 246.084518 1980753.25 261.13327 60474.433594 263.111206 48302.707031 265.129669 14464.560547 277.126587 164819.734375 291.143707 19876.556641 293.158051 124877.914062 305.121582 40966.976562 319.137024 39442.667969 336.990875 15222.439453 337.037994 30461.552734 337.066437 76232.140625 337.080566 116380.539062 337.147522 14859123.0 337.214874 83385.695312 337.232269 97225.101562 337.255035 30752.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016353445 PEPMASS=369.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@@H](O)CO INCHI=InChI=1S/C17H24N2O7/c1-26-17(25)14(7-11-5-3-2-4-6-11)19-16(24)13(8-15(22)23)18-9-12(21)10-20/h2-6,12-14,18,20-21H,7-10H2,1H3,(H,19,24)(H,22,23)/t12-,13?,14?/m1/s1 INCHIAUX=MPTQRNPLHNHDBH-IYXRBSQSSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353445 SCANS=10418 56.050301 31819.363281 56.975239 11635.087891 57.034538 13182.813477 57.784801 11900.138672 58.055851 10497.457031 58.06596 22522.650391 59.476688 11117.337891 74.06073 179242.828125 78.869507 14703.689453 82.06591 15949.517578 84.044922 65844.195312 88.039932 19269.541016 91.05484 15206.515625 92.071007 70130.648438 92.548767 36463.359375 92.554764 31274.267578 94.775162 13222.948242 96.934807 16224.523438 100.039742 63686.652344 100.076103 39576.171875 102.055298 2071132.875 118.086487 378509.5625 120.080856 845484.375 121.064941 39700.292969 126.055023 79393.953125 131.049103 35505.535156 132.080597 18413.283203 144.065399 988239.0 148.075653 45116.203125 154.432663 15894.741211 162.047913 53563.746094 162.075867 7116874.5 162.103867 49985.898438 163.075287 60679.148438 180.101639 1916886.375 185.206375 16156.488281 189.086304 15990.037109 192.101151 20739.333984 200.070633 107885.976562 206.115509 15133.756836 218.080933 22333.667969 243.112869 23397.671875 247.106903 31883.992188 249.123169 145760.71875 257.090363 16741.412109 260.091187 55482.140625 289.118164 19570.597656 291.132935 23875.449219 309.106415 25586.757812 309.143768 1609087.875 333.145081 25096.042969 351.154541 158857.828125 369.164917 3227391.75 369.214905 22421.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016353446 PEPMASS=369.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@@H](O)CO INCHI=InChI=1S/C17H24N2O7/c1-26-17(25)14(7-11-5-3-2-4-6-11)19-16(24)13(8-15(22)23)18-9-12(21)10-20/h2-6,12-14,18,20-21H,7-10H2,1H3,(H,19,24)(H,22,23)/t12-,13?,14?/m1/s1 INCHIAUX=MPTQRNPLHNHDBH-IYXRBSQSSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353446 SCANS=10419 52.251781 1824.558716 54.272652 1766.139038 57.574631 2324.973145 58.066269 2018.599609 62.50053 2059.85791 64.957008 2136.969727 74.060463 7002.271973 84.044823 5100.126465 90.999603 2403.814941 92.548622 2277.658936 92.553284 5114.610352 100.03952 2706.546387 102.055298 100516.0625 102.061333 1968.064331 112.111923 6744.249023 113.11554 3126.572754 118.086311 23551.796875 120.080872 36353.410156 121.065437 2551.35083 126.054947 3857.435547 132.10228 3852.702881 144.065491 46651.800781 146.117477 14771.827148 147.120773 14168.447266 150.806137 2675.194824 162.075882 366412.65625 163.075226 2892.891113 166.107025 4027.334473 178.76001 2752.268311 180.07753 2878.517578 180.1017 99493.984375 200.070648 4566.314941 203.173889 3584.973877 204.065109 3183.548828 206.11618 3499.121094 211.46257 2431.904297 223.16333 3311.71582 224.168289 4584.203125 243.111603 3431.177979 249.123108 6809.831543 278.101196 4909.951172 309.143921 76428.164062 309.179535 4103.10791 351.153931 10531.545898 369.16507 179600.625 369.276276 26884.214844 369.38446 5377.108887 END IONS BEGIN IONS TITLE=CCMSLIB00016353447 PEPMASS=391.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC[C@@H](O)CO INCHI=InChI=1S/C17H24N2O7/c1-26-17(25)14(7-11-5-3-2-4-6-11)19-16(24)13(8-15(22)23)18-9-12(21)10-20/h2-6,12-14,18,20-21H,7-10H2,1H3,(H,19,24)(H,22,23)/t12-,13?,14?/m1/s1 INCHIAUX=MPTQRNPLHNHDBH-IYXRBSQSSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353447 SCANS=10420 50.665691 3844.020508 60.392448 3728.930908 80.143066 3992.142334 85.814163 4454.770996 92.55146 39122.875 97.784599 10921.510742 114.052933 11687.884766 140.067993 585333.6875 149.022461 6622.672852 153.007202 4766.339355 168.063675 6418.711426 184.057785 16787.519531 185.541718 4813.239258 202.083542 1243037.625 212.052292 120633.320312 212.066528 8295.493164 220.774521 5359.003418 233.621887 4585.641602 256.093903 279179.9375 258.073029 18401.642578 282.074615 7277.52002 300.048431 6469.135254 300.083588 310518.375 310.35202 5315.009277 325.221741 11680.790039 329.147278 12865.054688 331.125641 91279.804688 373.136414 117997.898438 391.041168 37607.054688 391.065247 31170.283203 391.146698 5879503.0 391.230988 27023.677734 391.253845 35563.464844 391.309967 6488.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016353448 PEPMASS=301.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O5/c17-6-9(18)5-13-2-1-11(19)16-10(12(20)21)3-8-4-14-7-15-8/h4,7,9-10,13,17-18H,1-3,5-6H2,(H,14,15)(H,16,19)(H,20,21)/t9-,10?/m1/s1 INCHIAUX=QYNIZFFFZQORKS-YHMJZVADSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1653 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353448 SCANS=10421 50.13707 13757.571289 52.9188 16369.830078 54.034729 16110.660156 55.0191 22761.974609 75.28643 23046.689453 82.05352 27662.617188 83.060883 32664.382812 86.060707 25738.714844 92.549667 50035.597656 92.704826 17598.640625 95.060638 140178.46875 99.911873 16359.702148 104.070938 1889641.0 105.861732 18484.693359 110.071533 5982227.5 110.086769 32909.503906 112.086807 26616.818359 128.070465 79449.257812 138.065811 99222.921875 146.070862 40884.011719 146.081299 82651.40625 152.081696 3444445.0 156.076614 5563172.5 164.08252 484505.125 164.092117 4861576.5 180.059952 42891.34375 180.076523 1926615.375 182.092117 47849.417969 192.077011 210731.0 198.087112 4750351.0 208.268799 17609.175781 210.087067 2906971.0 233.088272 23208.681641 255.145493 52731.335938 283.140442 88120.835938 301.079468 41877.054688 301.150085 7992450.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353449 PEPMASS=301.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O5/c17-6-9(18)5-13-2-1-11(19)16-10(12(20)21)3-8-4-14-7-15-8/h4,7,9-10,13,17-18H,1-3,5-6H2,(H,14,15)(H,16,19)(H,20,21)/t9-,10?/m1/s1 INCHIAUX=QYNIZFFFZQORKS-YHMJZVADSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353449 SCANS=10422 55.019001 7525.799316 60.664021 5932.754395 70.079964 6820.350586 71.551987 6112.333496 77.671127 5684.942871 83.060768 9945.71875 86.060471 6467.466797 92.552933 28740.396484 93.045197 11056.001953 95.06086 33135.40625 104.063553 9311.998047 104.070923 547591.3125 110.071541 1791429.5 112.087059 8490.060547 118.086357 9487.224609 124.937302 12842.609375 128.070404 37817.0625 131.88533 7183.979004 136.087097 9832.453125 138.065552 39543.234375 146.080765 34864.015625 146.117569 8066.257812 151.664001 6470.541504 152.081726 1007613.8125 156.076645 1681652.25 158.078629 17902.603516 164.092041 1687926.875 180.060135 14915.367188 180.076508 604626.5 180.092651 14553.285156 182.092346 17712.482422 186.178787 8187.151855 192.076691 77166.921875 196.10817 14031.018555 198.087112 1666902.375 210.087051 970746.4375 217.136414 6666.450684 242.016006 21978.697266 255.144241 13658.713867 260.026794 23922.386719 283.139282 41841.460938 301.079498 17802.138672 301.150146 2883173.75 301.222107 29141.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016353450 PEPMASS=323.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC[C@@H](O)CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O5/c17-6-9(18)5-13-2-1-11(19)16-10(12(20)21)3-8-4-14-7-15-8/h4,7,9-10,13,17-18H,1-3,5-6H2,(H,14,15)(H,16,19)(H,20,21)/t9-,10?/m1/s1 INCHIAUX=QYNIZFFFZQORKS-YHMJZVADSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353450 SCANS=10423 76.776398 7595.75 80.781372 15843.257812 95.010681 15773.227539 110.071442 43655.617188 114.052803 61414.269531 124.287987 8719.952148 126.052551 20771.867188 132.05307 203099.046875 133.036987 26816.740234 146.424057 7866.765137 152.419769 7791.201172 158.068207 11033.604492 160.047836 284556.34375 168.062851 83687.085938 178.058441 882593.6875 185.088745 13170.774414 186.029037 21592.068359 186.038879 68062.492188 186.045685 45678.917969 186.073441 8925391.0 186.100937 57410.160156 186.108032 59533.894531 186.117996 20510.710938 186.137589 13933.09375 188.079727 13824.551758 196.057785 19311.324219 220.068634 70117.03125 232.068787 665567.5 261.131744 32886.859375 277.126648 80850.984375 279.142548 9812.40625 305.120148 58294.5625 323.029877 17407.880859 323.05307 45293.734375 323.068207 31789.710938 323.131775 6736039.0 323.211243 43750.882812 323.233429 19527.712891 323.2789 10493.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016353451 PEPMASS=250.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H19N3O5/c10-9(17)11-3-1-2-7(8(15)16)12-4-6(14)5-13/h6-7,12-14H,1-5H2,(H,15,16)(H3,10,11,17)/t6-,7+/m1/s1 INCHIAUX=TXZMCBMYFCQIHC-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353451 SCANS=10424 55.852421 1985.086304 58.966591 1906.207397 59.096119 1753.734985 70.06208 4045.666992 70.065826 65049.683594 74.0606 11182.063477 84.081497 2267.402344 86.060753 2191.89624 92.071136 43834.101562 92.549492 5575.716309 92.554993 4558.79248 98.060501 4111.335449 99.273727 2314.526123 99.690666 2120.161133 100.075958 3849.053711 102.055199 9283.170898 104.810387 2178.899902 112.037086 24168.960938 113.040466 13872.771484 113.063057 2535.3479 113.071114 62845.332031 114.055183 7042.307129 116.070549 5306.864746 125.071182 9046.662109 126.092247 2617.703369 127.086487 16203.479492 128.07045 6318.663086 128.783188 2205.645752 132.052292 2784.31958 133.056076 2191.269531 134.09668 2407.9729 139.086746 3136.290039 141.101807 4286.20752 144.101715 29654.904297 151.086578 3938.89624 153.101715 3277.956543 159.076401 7139.766602 160.047119 3470.634277 161.051132 3681.290527 169.097183 12135.175781 171.075974 38568.648438 171.089218 3163.828369 171.112366 5199.894043 172.095459 4312.713867 178.058975 4720.749512 179.061432 8372.610352 185.091568 7160.683105 187.107513 376275.78125 189.123108 63339.507812 190.091293 3900.625488 190.107117 42603.539062 197.091995 12946.685547 207.116226 2786.678955 207.133957 24744.589844 215.102402 155161.796875 216.085938 6680.166504 232.205673 6188.264648 233.074005 14089.416016 233.086273 2484.526367 233.112839 1074516.625 233.130478 22448.931641 233.149689 4955.105957 233.161591 8030.916992 250.099289 98117.5 250.139191 195141.171875 250.180389 5249.084473 250.215607 3514.70752 END IONS BEGIN IONS TITLE=CCMSLIB00016353452 PEPMASS=258.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@@H](O)CO INCHI=InChI=1S/C12H19NO5/c1-13(5-9(15)7-14)6-12(18)8-2-3-10(16)11(17)4-8/h2-4,9,12,14-18H,5-7H2,1H3/t9-,12?/m1/s1 INCHIAUX=QXSZFDOGAPQIME-PKEIRNPWSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353452 SCANS=10425 57.0345 14001.080078 58.065941 18867.525391 58.098148 6375.224121 60.02951 35073.824219 60.045059 7591.631836 70.065788 58603.671875 71.982697 105841.296875 72.044952 11352.775391 75.044487 15539.34668 76.439552 7495.015137 77.698311 6777.802246 82.065559 13205.87793 84.493011 6491.053711 86.009987 10062.898438 86.015373 293300.34375 88.076187 775462.3125 90.977058 35243.453125 91.054688 16854.728516 92.550461 24183.8125 104.07093 98704.898438 106.086273 50008.339844 107.049622 21911.228516 116.070763 454540.28125 116.077492 7314.075195 119.049431 20452.884766 123.044083 88249.421875 124.052406 9640.398438 130.086227 8811.138672 132.10202 8384.799805 135.044128 58357.636719 137.059509 812573.1875 143.048538 14385.981445 145.065094 23827.050781 146.059906 11241.53125 148.075226 10368.457031 151.062561 21253.537109 151.075394 32463.353516 160.075745 19227.310547 161.059402 35398.464844 162.054886 9817.15625 163.062683 13354.861328 163.075226 8900.132812 164.070099 80374.140625 165.078201 1609034.75 166.086014 469436.40625 173.05986 16094.433594 176.06987 55267.089844 176.106339 8023.955566 177.07753 22797.333984 178.085938 118157.328125 180.085297 16586.544922 180.101562 629920.9375 180.117813 15565.324219 186.090668 13690.955078 189.078278 21786.880859 191.094238 18689.791016 192.101669 38399.316406 196.059113 8390.233398 202.087158 10937.068359 204.101883 68721.0 207.088715 13001.37793 222.111923 112229.390625 225.099136 163057.53125 240.029984 12547.957031 240.05777 32282.523438 240.072067 119728.53125 240.082199 107719.085938 240.122589 15510729.0 240.163315 61017.164062 240.173737 113246.203125 240.187881 35878.730469 240.202133 20735.419922 258.103424 9915.212891 258.133118 1681493.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353453 PEPMASS=258.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@@H](O)CO INCHI=InChI=1S/C12H19NO5/c1-13(5-9(15)7-14)6-12(18)8-2-3-10(16)11(17)4-8/h2-4,9,12,14-18H,5-7H2,1H3/t9-,12?/m1/s1 INCHIAUX=QXSZFDOGAPQIME-PKEIRNPWSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353453 SCANS=10426 58.065899 14282.504883 60.029469 16626.417969 60.668961 4699.087891 70.065666 23063.671875 71.982826 28528.794922 72.044838 9377.006836 73.568687 5095.099609 75.044647 8796.8125 76.280762 5852.710938 85.524139 5447.211426 86.015381 60742.914062 88.076233 398660.96875 88.080887 4652.998047 88.081917 5758.634766 90.977028 10839.044922 91.054512 6515.455566 91.584908 5720.094238 92.551071 24398.378906 104.071121 37911.308594 106.086319 25705.132812 107.049347 13278.243164 114.495613 5711.028809 116.062813 12130.03418 116.070824 199352.0625 119.04879 8424.091797 121.064636 27853.6875 123.044144 42212.089844 125.825073 5208.135742 135.043686 38803.335938 137.05954 388672.5 143.049286 8061.719238 145.064636 11676.90332 146.060669 8557.3125 148.075287 10914.394531 151.063797 11522.769531 151.075394 28647.580078 161.05928 24418.650391 163.062546 7741.447754 163.075134 8655.591797 164.070755 32486.628906 165.078262 813946.6875 166.075745 6657.557129 166.086044 264561.1875 166.100449 8045.348633 173.059204 10153.130859 176.070816 29488.173828 177.078461 6341.00293 178.085938 57582.5625 180.085175 8809.411133 180.101624 325169.03125 191.093414 8686.485352 192.101593 16654.669922 204.101654 27659.101562 210.611343 5687.257812 222.112534 61955.5625 225.099457 81717.515625 240.07222 56875.773438 240.082169 50205.589844 240.122635 7419496.5 240.162918 35088.296875 240.173676 49111.804688 240.188004 19795.320312 240.202789 11866.74707 240.229843 11918.793945 250.54541 6173.044922 258.13327 824417.1875 258.240448 9170.527344 END IONS BEGIN IONS TITLE=CCMSLIB00016353454 PEPMASS=258.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@@H](O)CO INCHI=InChI=1S/C12H19NO5/c1-13(5-9(15)7-14)6-12(18)8-2-3-10(16)11(17)4-8/h2-4,9,12,14-18H,5-7H2,1H3/t9-,12?/m1/s1 INCHIAUX=QXSZFDOGAPQIME-PKEIRNPWSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353454 SCANS=10427 58.065811 10252.451172 60.02956 12279.141602 60.045269 4387.260254 70.065773 21183.335938 75.044762 4950.770508 77.341057 3874.455322 88.076187 299636.65625 88.08091 3869.327148 91.05468 6396.489258 92.552818 29178.210938 104.070938 33027.582031 106.08638 16931.421875 107.049263 9019.410156 116.062843 9618.163086 116.070747 162213.140625 116.078949 7503.662109 119.049179 5843.874023 121.064903 21171.863281 123.044052 35239.226562 125.260483 4720.368164 130.987427 4614.831543 135.043961 21671.400391 137.05957 315347.3125 137.068237 4958.529297 142.086487 4570.812012 143.0495 7138.219238 145.064789 11356.913086 146.059616 6241.513184 147.043793 5462.633301 151.063507 8753.810547 151.075058 22257.310547 158.097092 4886.260254 160.076065 8336.373047 160.097198 5584.224609 161.058685 9020.352539 162.960251 5305.862305 163.063354 9311.68457 163.074585 11443.216797 164.070175 25482.316406 165.078232 652699.5 166.071655 5577.78125 166.085999 181437.25 176.070358 20446.412109 177.077866 7192.8125 178.085831 38636.238281 180.101547 237838.3125 189.078735 7461.989746 191.093506 5981.86084 192.101471 18933.945312 204.10173 13740.366211 212.11734 7202.619141 212.237366 5336.463379 216.632462 5144.386719 222.111847 49917.570312 223.170746 5615.772461 223.74559 5202.55127 225.099304 54201.410156 240.043625 7093.699707 240.071991 37667.351562 240.082336 41568.304688 240.122589 5849038.0 240.162872 24171.496094 240.173492 42861.996094 240.21756 5665.92627 240.229111 5446.566895 245.536011 5013.282715 258.095947 28699.375 258.133209 633256.625 258.242493 14919.230469 258.27948 7186.686035 END IONS BEGIN IONS TITLE=CCMSLIB00016353455 PEPMASS=280.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@@H](O)CO INCHI=InChI=1S/C12H19NO5/c1-13(5-9(15)7-14)6-12(18)8-2-3-10(16)11(17)4-8/h2-4,9,12,14-18H,5-7H2,1H3/t9-,12?/m1/s1 INCHIAUX=QXSZFDOGAPQIME-PKEIRNPWSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353455 SCANS=10428 63.149521 2019.985596 70.027702 3856.268555 70.874672 2197.957764 71.978783 3532.977539 71.98278 71840.835938 84.639343 2469.358643 85.018784 2966.01416 85.095886 2269.274414 86.015373 260311.453125 86.019753 3776.735596 86.020882 5265.789551 90.977119 38595.785156 92.548317 2943.079102 92.553612 3118.917236 99.738808 2531.502686 99.849373 2219.312744 128.068146 125582.9375 133.35463 2307.542236 145.025986 4429.969727 152.687851 2219.214355 154.00177 3843.203857 157.025818 856683.5625 157.052246 5024.230957 170.078598 40661.195312 175.036362 13339.685547 176.909927 2434.010742 180.101135 5397.020508 202.083496 73240.15625 236.050095 4381.605469 241.129318 2995.754395 262.104736 82425.65625 262.131866 4095.738281 280.050385 14830.574219 280.06424 13457.692383 280.115051 2559317.75 280.165527 14221.092773 280.178284 16821.076172 280.234314 3739.35083 END IONS BEGIN IONS TITLE=CCMSLIB00016353456 PEPMASS=280.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CC(O)c1ccc(O)c(O)c1)C[C@@H](O)CO INCHI=InChI=1S/C12H19NO5/c1-13(5-9(15)7-14)6-12(18)8-2-3-10(16)11(17)4-8/h2-4,9,12,14-18H,5-7H2,1H3/t9-,12?/m1/s1 INCHIAUX=QXSZFDOGAPQIME-PKEIRNPWSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353456 SCANS=10429 50.25581 1722.675293 69.109138 1942.583984 70.027931 3180.544922 71.982727 8430.15332 76.347801 2151.496094 80.188072 2053.569336 83.010712 2737.259277 86.015404 34425.957031 90.976967 7184.616699 128.060837 1920.098022 128.06813 86299.375 157.025848 566914.3125 170.07843 25948.449219 175.036743 7336.703125 202.083649 55994.851562 212.03334 6899.68457 262.10495 54091.578125 280.051575 10496.084961 280.115143 1676739.75 280.165222 7456.280273 280.17868 10015.016602 280.218414 3795.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016353457 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-3-6(13)1-2-8(9(15)16)11-4-7(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m1/s1 INCHIAUX=KLEIRBUINSXFLX-VVXQKDJTSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353457 SCANS=10430 50.01141 1691.074585 55.054939 1983.688599 74.060661 3378.160645 81.177567 1908.675049 82.061073 3972.557617 82.065681 54642.097656 84.081207 11374.746094 86.473053 1723.408813 92.071068 32936.394531 100.076027 64747.191406 102.782173 1925.869263 104.070679 2686.238281 115.117508 1813.253784 118.086594 2492.758789 128.070587 235219.859375 128.077835 3490.998535 128.108322 2384.138184 130.086151 4688.476562 140.068115 9151.023438 142.08609 2962.256348 145.068588 2168.895752 146.080933 41306.074219 146.11731 35920.792969 148.060181 4261.26123 154.087112 2278.110352 155.088776 5989.703125 156.101761 23037.402344 158.117035 5517.191895 172.977264 4628.341797 173.100052 4050.027832 173.128418 17298.490234 174.11232 32183.716797 175.644485 1976.630371 184.095978 4951.017578 190.106735 4536.029785 190.988113 2575.156982 191.11055 38284.375 192.122574 5522.355469 196.09729 2228.454834 201.094315 6140.855469 201.123718 5611.141113 202.107071 51198.132812 214.046082 2262.501709 219.113556 3698.910645 219.133682 84241.046875 220.117416 17007.322266 237.116653 44336.964844 237.143936 590079.125 237.182327 9042.74707 237.194824 2836.34375 237.204193 2234.090332 238.043777 3364.443115 END IONS BEGIN IONS TITLE=CCMSLIB00016353458 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-3-6(13)1-2-8(9(15)16)11-4-7(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m1/s1 INCHIAUX=KLEIRBUINSXFLX-VVXQKDJTSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353458 SCANS=10431 50.564709 1662.943848 55.055038 3135.914551 56.050381 3762.601807 72.081749 3018.223389 74.060631 3236.820068 81.607201 2030.300781 82.065742 35457.683594 84.081413 18099.261719 92.071022 30226.371094 92.554047 3716.288086 98.096512 2596.601318 100.028099 2225.70874 100.076073 63750.726562 108.109543 1835.99292 110.096458 12700.476562 124.680443 2050.440918 128.060822 3526.848389 128.070587 156723.609375 128.080276 4908.536133 128.106857 21515.111328 130.086639 4829.348145 132.101517 3123.552979 134.52977 1840.039673 140.070465 2738.446045 144.090027 1896.389893 144.10144 1965.880127 146.081055 30235.701172 146.117416 429543.5 148.060593 3772.659912 156.101837 16773.435547 158.117493 4459.071777 166.107132 13451.021484 172.97699 2908.060547 173.128174 10296.036133 174.112381 24788.556641 184.097244 3875.812988 191.110382 6648.628906 192.122498 5310.543457 201.122925 5961.626953 202.107162 53125.09375 213.353897 2156.592529 219.133942 65662.53125 219.193512 3777.35083 220.118027 13627.269531 237.110077 2180.655273 237.123291 9891.874023 237.144089 414573.0 237.179489 86485.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016353459 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-8(9(15)16)2-1-6(13)3-11-4-7(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m1/s1 INCHIAUX=YBDJZLIITDJMHH-VVXQKDJTSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353459 SCANS=10432 50.01141 1691.074585 55.054939 1983.688599 74.060661 3378.160645 81.177567 1908.675049 82.061073 3972.557617 82.065681 54642.097656 84.081207 11374.746094 86.473053 1723.408813 92.071068 32936.394531 100.076027 64747.191406 102.782173 1925.869263 104.070679 2686.238281 115.117508 1813.253784 118.086594 2492.758789 128.070587 235219.859375 128.077835 3490.998535 128.108322 2384.138184 130.086151 4688.476562 140.068115 9151.023438 142.08609 2962.256348 145.068588 2168.895752 146.080933 41306.074219 146.11731 35920.792969 148.060181 4261.26123 154.087112 2278.110352 155.088776 5989.703125 156.101761 23037.402344 158.117035 5517.191895 172.977264 4628.341797 173.100052 4050.027832 173.128418 17298.490234 174.11232 32183.716797 175.644485 1976.630371 184.095978 4951.017578 190.106735 4536.029785 190.988113 2575.156982 191.11055 38284.375 192.122574 5522.355469 196.09729 2228.454834 201.094315 6140.855469 201.123718 5611.141113 202.107071 51198.132812 214.046082 2262.501709 219.113556 3698.910645 219.133682 84241.046875 220.117416 17007.322266 237.116653 44336.964844 237.143936 590079.125 237.182327 9042.74707 237.194824 2836.34375 237.204193 2234.090332 238.043777 3364.443115 END IONS BEGIN IONS TITLE=CCMSLIB00016353460 PEPMASS=237.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N2O5/c10-8(9(15)16)2-1-6(13)3-11-4-7(14)5-12/h6-8,11-14H,1-5,10H2,(H,15,16)/t6?,7-,8+/m1/s1 INCHIAUX=YBDJZLIITDJMHH-VVXQKDJTSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353460 SCANS=10433 50.564709 1662.943848 55.055038 3135.914551 56.050381 3762.601807 72.081749 3018.223389 74.060631 3236.820068 81.607201 2030.300781 82.065742 35457.683594 84.081413 18099.261719 92.071022 30226.371094 92.554047 3716.288086 98.096512 2596.601318 100.028099 2225.70874 100.076073 63750.726562 108.109543 1835.99292 110.096458 12700.476562 124.680443 2050.440918 128.060822 3526.848389 128.070587 156723.609375 128.080276 4908.536133 128.106857 21515.111328 130.086639 4829.348145 132.101517 3123.552979 134.52977 1840.039673 140.070465 2738.446045 144.090027 1896.389893 144.10144 1965.880127 146.081055 30235.701172 146.117416 429543.5 148.060593 3772.659912 156.101837 16773.435547 158.117493 4459.071777 166.107132 13451.021484 172.97699 2908.060547 173.128174 10296.036133 174.112381 24788.556641 184.097244 3875.812988 191.110382 6648.628906 192.122498 5310.543457 201.122925 5961.626953 202.107162 53125.09375 213.353897 2156.592529 219.133942 65662.53125 219.193512 3777.35083 220.118027 13627.269531 237.110077 2180.655273 237.123291 9891.874023 237.144089 414573.0 237.179489 86485.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016353461 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@@H](O)CO INCHI=InChI=1S/C10H22N2O3/c1-9(14)12-6-4-2-3-5-11-7-10(15)8-13/h10-11,13,15H,2-8H2,1H3,(H,12,14)/t10-/m1/s1 INCHIAUX=WLELVRXDIFKVGI-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353461 SCANS=10434 54.791641 571767.75 54.793819 219000.265625 56.050282 233941.078125 56.898769 178832.71875 60.045158 507841.8125 69.070343 543961.4375 70.06601 237529.90625 72.045013 2705474.5 84.081352 5272106.0 86.091766 435280.1875 86.096977 9645278.0 92.071083 1548080.25 92.552223 455719.21875 92.692429 213696.65625 98.090393 422451.78125 98.09684 11991400.0 112.112343 1282716.75 118.9702 194956.421875 124.112106 5940555.5 124.48304 232335.609375 126.091164 2486401.5 128.106979 24817868.0 128.11467 330306.15625 139.122711 339041.1875 141.138016 364320.6875 142.122513 2534680.5 145.133072 1165607.125 157.120132 372115.3125 157.133377 19142266.0 157.146881 494338.65625 158.117584 210829.0 160.133041 12544651.0 160.146515 496460.6875 171.149414 1196051.5 177.159393 744825.4375 183.148895 6889664.5 201.140259 478821.0625 201.159485 20406416.0 202.145157 244571.6875 216.021545 251486.328125 219.12558 1921076.625 219.134735 1092571.5 219.170013 269341792.0 219.205322 1680455.5 219.21405 1848026.0 219.227554 724882.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353462 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@@H](O)CO INCHI=InChI=1S/C10H22N2O3/c1-9(14)12-6-4-2-3-5-11-7-10(15)8-13/h10-11,13,15H,2-8H2,1H3,(H,12,14)/t10-/m1/s1 INCHIAUX=WLELVRXDIFKVGI-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353462 SCANS=10435 50.153809 34921.875 54.791519 174131.859375 55.85923 32018.644531 60.045181 136801.140625 69.070541 212142.890625 72.045067 792928.625 74.060516 80873.648438 84.081337 1561653.0 84.086037 47089.425781 86.096947 3249732.5 92.071114 448948.125 98.096786 4039634.0 98.101883 63140.359375 103.045868 45136.695312 112.11235 529695.1875 114.091339 74384.226562 116.070862 98856.296875 124.112091 1659971.375 126.091278 691211.4375 128.106949 7685564.5 129.126434 40171.886719 139.122818 66363.320312 141.137909 59686.875 142.122421 788259.8125 145.132843 340561.71875 152.556152 46406.648438 157.133347 5796752.0 158.117264 64287.242188 160.132935 3513772.0 171.149002 437840.4375 177.159851 229753.109375 183.149063 1894171.0 201.159424 6807256.0 202.143326 61917.550781 219.1129 169824.1875 219.125137 501264.78125 219.134552 227638.734375 219.169952 76988312.0 219.204666 656851.875 219.213577 566132.6875 219.227219 197443.65625 219.238754 90640.710938 219.251831 74631.757812 238.10582 50362.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016353463 PEPMASS=219.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@@H](O)CO INCHI=InChI=1S/C10H22N2O3/c1-9(14)12-6-4-2-3-5-11-7-10(15)8-13/h10-11,13,15H,2-8H2,1H3,(H,12,14)/t10-/m1/s1 INCHIAUX=WLELVRXDIFKVGI-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353463 SCANS=10436 54.203949 254818.96875 54.791458 897329.0 55.184151 239143.015625 58.312302 302190.90625 58.511749 259857.65625 60.045101 540946.8125 69.070511 1054982.75 72.045059 4058782.75 72.204453 280330.78125 74.060631 422339.875 78.215157 292356.0625 84.076378 521129.3125 84.081306 8417433.0 86.096947 14745056.0 92.071091 1739258.125 92.55381 535969.0625 98.096786 18834990.0 98.212921 313337.1875 112.112137 1819816.25 124.112137 8059987.0 126.091217 3090972.75 128.106949 34389720.0 141.137863 523633.96875 142.122482 3977429.25 145.133102 1885600.25 157.120163 629128.5 157.133347 28909458.0 157.146576 813882.6875 160.13295 18226036.0 160.146744 577289.3125 171.148804 2038380.5 177.158234 1467657.5 183.148911 10222046.0 201.139832 765870.25 201.159454 31061952.0 202.144302 456030.46875 219.075623 375998.4375 219.113129 1129646.75 219.125687 2705295.75 219.135071 1902604.625 219.169968 403344288.0 219.205322 2339070.5 219.214386 3059111.75 219.226273 798246.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353464 PEPMASS=241.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC[C@@H](O)CO INCHI=InChI=1S/C10H22N2O3/c1-9(14)12-6-4-2-3-5-11-7-10(15)8-13/h10-11,13,15H,2-8H2,1H3,(H,12,14)/t10-/m1/s1 INCHIAUX=WLELVRXDIFKVGI-SNVBAGLBSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353464 SCANS=10437 52.706009 1927.004761 54.162651 2338.122803 57.070831 2448.901367 57.365582 2029.585693 58.305538 2495.728271 58.811481 2112.808105 60.286789 14387.1875 68.869232 2668.760498 75.026901 10800.807617 76.030251 7958.682617 92.551849 11433.951172 93.740852 2803.556641 103.518967 2701.38623 104.070938 2972.825928 104.466873 2875.730713 109.076286 3962.934326 120.417381 2480.705322 126.10228 3805.672363 126.270523 2577.133057 130.860733 2581.61084 139.761017 2468.670166 145.134018 2790.309082 150.066788 3241.334717 150.646469 3334.762207 151.07547 26256.265625 164.580704 5151.6875 167.115265 35095.972656 167.158234 2809.275146 170.09166 13033.328125 195.167648 4243.675293 195.599457 7463.066895 197.377716 2770.871094 223.118744 3865.987549 240.99939 3542.789795 241.073242 3908.594482 241.151886 5398898.0 241.191803 23574.820312 241.203537 38077.117188 241.232498 8236.05957 241.260605 4971.228027 242.138 11658.461914 END IONS BEGIN IONS TITLE=CCMSLIB00016353465 PEPMASS=222.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H15NO6/c1-5(11)15-4-7(8(13)14)9-2-6(12)3-10/h6-7,9-10,12H,2-4H2,1H3,(H,13,14)/t6-,7+/m1/s1 INCHIAUX=JSHPKCODOPDYMN-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353465 SCANS=10438 50.199772 2605.883057 53.360981 2626.210449 57.034321 21382.576172 60.045261 17564.222656 61.029331 4462.372559 65.227249 3106.83667 70.065811 6723.271484 71.528023 3578.649414 71.98278 569879.25 71.985977 8828.085938 72.045128 35720.8125 74.060944 4432.913086 86.015404 670623.375 86.060493 11701.569336 88.039886 39347.066406 90.055496 53088.175781 90.977127 1458605.25 90.988762 11485.712891 91.980469 4675.326172 92.550049 9572.994141 98.06041 28023.072266 100.039803 4407.373047 105.070251 14210.495117 106.050217 10368.285156 106.470558 3595.298584 107.049301 5318.418945 116.070763 82271.039062 116.150253 3050.308105 117.054787 261547.71875 118.050034 312836.53125 120.080856 103509.890625 132.065506 34379.617188 134.081055 99318.109375 134.096069 34703.988281 139.969635 6188.632812 144.05394 6270.719238 144.065445 147149.84375 154.001953 5478.766113 158.081085 30916.363281 158.117599 4885.369629 158.963852 113103.570312 162.075851 389061.4375 162.090073 7769.445312 176.091522 209467.203125 176.103378 4012.848877 176.126236 5118.540527 180.072662 3293.842773 180.086349 104768.070312 204.086456 29077.089844 204.120453 5162.054199 204.155045 7554.877441 204.174423 180504.546875 204.194275 3618.254883 207.956436 75808.085938 222.096832 301562.28125 222.132278 23660.441406 222.148392 3532.859131 222.184082 5500.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016353466 PEPMASS=222.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H15NO6/c1-5(11)15-4-7(8(13)14)9-2-6(12)3-10/h6-7,9-10,12H,2-4H2,1H3,(H,13,14)/t6-,7+/m1/s1 INCHIAUX=JSHPKCODOPDYMN-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353466 SCANS=10439 51.11953 1942.824341 54.034592 2939.180664 54.361172 1854.512939 54.39373 1961.253296 55.523411 2334.591797 55.754601 2006.938232 56.050282 5630.34668 57.03447 4353.188965 58.065701 3485.707031 60.0452 7086.465332 65.315239 2032.629517 68.050148 8898.673828 69.034363 4974.34668 70.065918 7339.744629 72.04512 32597.244141 74.06086 19139.894531 82.065811 4637.689453 84.044823 4814.021973 86.06041 9197.992188 87.044693 2981.369385 88.03981 33418.519531 88.932953 2481.810791 90.055527 5356.974609 91.054848 5780.611328 92.070953 14034.047852 92.549568 4114.611328 92.554283 3138.592285 96.04496 6489.829102 97.287178 2187.060059 98.060242 29082.261719 100.039688 41144.308594 102.05526 23276.376953 103.039299 3559.213623 105.070251 7512.894531 106.050323 3479.544434 107.049629 5173.827148 114.055344 31441.076172 116.070793 165720.765625 117.054619 20341.365234 118.050018 47157.292969 120.08065 20631.332031 121.065102 4055.258789 126.054893 46786.984375 130.050171 4477.516113 131.033905 132555.234375 132.065659 9341.666016 134.0811 115317.992188 134.096069 14373.761719 134.996918 2576.27124 144.065445 319923.6875 158.081131 9988.092773 160.060165 9009.875977 162.047867 9917.989258 162.075882 1461403.625 162.098618 6353.30957 162.103989 11102.371094 176.091553 360272.3125 176.142838 4238.464355 178.12178 3536.484375 180.086334 212127.703125 204.086487 88289.023438 204.117538 2324.572998 204.174484 191855.875 204.194519 5107.699219 205.069717 5800.460938 207.058777 2417.393799 222.051926 5965.800781 222.096863 821389.8125 222.122711 2356.736084 222.147339 10810.969727 222.183517 13819.272461 222.204605 2582.42627 END IONS BEGIN IONS TITLE=CCMSLIB00016353467 PEPMASS=244.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C8H15NO6/c1-5(11)15-4-7(8(13)14)9-2-6(12)3-10/h6-7,9-10,12H,2-4H2,1H3,(H,13,14)/t6-,7+/m1/s1 INCHIAUX=JSHPKCODOPDYMN-RQJHMYQMSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353467 SCANS=10440 52.236389 1594.114624 54.05629 1618.923584 56.002159 1953.524658 56.15398 2525.274658 61.019032 2737.574463 61.856178 1726.042236 62.636509 2002.878906 65.601723 1799.387451 87.339737 2292.621094 92.550568 5737.20752 100.075577 2523.306885 107.966797 2553.778564 112.050827 5282.424805 128.031479 7127.754395 128.108307 2156.464111 139.621353 2301.104492 140.068085 3895.544189 142.085999 19205.632812 145.858047 2324.280029 151.075134 3324.067871 152.068375 13439.227539 153.080872 6286.477051 154.046921 4408.998047 156.062897 22490.193359 163.593643 2373.330566 164.05394 4899.566895 164.067993 117151.710938 176.06543 5146.120605 182.078659 8752.605469 184.05777 38781.128906 196.039337 3574.219971 196.057907 127212.9375 196.076462 3000.172363 198.073837 9152.776367 198.220688 2713.954102 200.088852 2844.084473 202.068039 9428.654297 203.050339 6340.482422 208.05777 2851.303467 214.068176 64219.917969 226.068207 441415.96875 226.158966 9041.869141 244.026962 8110.731934 244.038483 4606.140625 244.078796 1201178.125 244.130157 8230.418945 244.146362 4545.692383 244.168549 18584.150391 244.226898 5779.783691 244.263336 7125.92627 END IONS BEGIN IONS TITLE=CCMSLIB00016353468 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NC[C@@H](O)CO INCHI=InChI=1S/C13H21NO2/c1-13(2,14-9-12(16)10-15)8-11-6-4-3-5-7-11/h3-7,12,14-16H,8-10H2,1-2H3/t12-/m1/s1 INCHIAUX=ICXYUAIESMBUKM-GFCCVEGCSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353468 SCANS=10441 51.023918 6784.724609 55.055649 6561.51709 55.870152 5319.366211 56.04031 12793.453125 56.050308 55271.996094 58.066238 8839.375 74.060753 792722.5625 75.027122 12933.270508 91.054764 1462401.625 92.045708 9790.350586 92.058998 54653.78125 92.06147 39509.347656 92.071114 8207403.5 92.080399 49238.253906 92.08313 55235.894531 92.086647 21599.828125 92.554123 23491.857422 95.049667 17575.894531 105.034012 7343.71582 105.070236 137645.796875 119.049156 69692.539062 133.080566 10762.338867 133.10112 2279010.0 136.05162 12980.858398 143.373734 6041.671387 148.075623 19084.429688 149.079315 46633.480469 151.075241 1507435.625 151.100479 8944.427734 181.073441 11884.44043 206.117355 23243.857422 224.093277 74926.523438 224.128128 158743.765625 224.164215 4504669.0 224.200729 27232.279297 224.209854 35359.109375 224.23558 10927.330078 END IONS BEGIN IONS TITLE=CCMSLIB00016353469 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO3/c13-8-10(14)6-12-7-11(15)9-4-2-1-3-5-9/h1-5,10-15H,6-8H2/t10-,11?/m1/s1 INCHIAUX=LJVLEBLNHKSXQA-NFJWQWPMSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353469 SCANS=10442 56.050381 316840.1875 70.402351 145423.15625 74.060699 6599082.0 74.064857 353866.15625 74.738693 136126.90625 77.313522 143373.484375 91.054649 2222032.0 92.552139 1291994.375 102.055489 253219.921875 103.054688 600852.0625 105.05983 219723.75 105.070137 15760447.0 110.373283 174646.234375 115.054314 612319.875 117.057358 592714.4375 117.070229 921726.625 118.065323 595157.125 119.07328 1204641.75 120.080902 5047887.0 128.061935 224851.6875 129.069687 4523380.0 130.064957 3857937.25 131.07251 308181.0625 131.085373 1559369.0 132.080688 18695346.0 134.096268 23268918.0 137.754471 216526.546875 141.069672 588257.375 143.072876 1603213.25 143.845886 176556.453125 146.087173 119825.039062 146.096191 4890923.0 147.079819 224827.53125 156.080719 380247.21875 158.096298 4202830.0 174.091064 222830.265625 176.10672 15865852.0 194.059692 262128.171875 194.080338 1375624.125 194.088074 884614.75 194.117325 174909040.0 194.146759 1033067.625 194.154053 1188331.875 194.164795 402845.78125 202.309799 175552.5625 210.801865 168431.53125 212.127716 37567628.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353470 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@H](O)CNCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO3/c13-8-10(14)6-12-7-11(15)9-4-2-1-3-5-9/h1-5,10-15H,6-8H2/t10-,11?/m1/s1 INCHIAUX=LJVLEBLNHKSXQA-NFJWQWPMSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353470 SCANS=10443 56.050339 95737.960938 57.034401 80305.65625 66.997337 40025.082031 72.751106 42028.570312 74.060738 2081786.125 75.320473 44368.230469 91.054626 574015.5 91.303146 38716.421875 92.550018 134347.171875 92.55529 50190.585938 97.216759 44368.035156 102.055733 70801.578125 103.054939 164853.953125 105.070183 5467537.0 111.800781 45541.304688 114.610359 51617.5625 115.054329 291978.59375 117.057549 212673.953125 117.069992 239421.46875 118.065239 162898.671875 119.073212 615641.125 120.080887 1798357.625 128.061737 49093.78125 129.069855 1387574.875 130.05574 80278.34375 130.065063 1274999.25 131.073013 165799.703125 131.085464 475012.8125 132.080734 6333092.0 134.096329 7569641.5 141.070221 218374.234375 143.072739 520452.53125 146.096252 1893596.75 147.080353 102969.71875 151.07515 777792.25 156.080658 107567.15625 158.09639 1523924.375 158.109497 71577.265625 176.106812 5452297.5 191.13472 49884.203125 194.069855 124646.132812 194.080475 442449.21875 194.08783 281596.4375 194.117416 61065876.0 194.146835 411378.65625 194.154175 496240.1875 194.16449 137445.34375 194.185501 67461.15625 212.127808 12638020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353471 PEPMASS=216.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@@H](O)CO INCHI=InChI=1S/C5H14NO6P/c7-4-5(8)3-6-1-2-12-13(9,10)11/h5-8H,1-4H2,(H2,9,10,11)/t5-/m1/s1 INCHIAUX=MGEDWDRHPADIBH-RXMQYKEDSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353471 SCANS=10444 54.015091 18947.894531 56.047619 29100.810547 56.050331 592738.0625 57.034481 26045.230469 58.065979 117971.382812 63.678761 17824.603516 70.065903 340373.09375 72.081299 48395.4375 74.060722 450175.0 82.065437 112283.929688 88.076157 166803.328125 90.462517 19636.365234 92.551041 36807.210938 100.076073 2039652.75 106.592758 21409.277344 118.058968 52044.070312 118.063873 80730.703125 118.068909 300271.8125 118.072563 225135.6875 118.086433 43406288.0 118.100433 233559.625 118.103996 297044.1875 118.108963 110324.335938 118.113792 49558.839844 118.118851 28245.367188 118.122993 20417.033203 120.77507 21246.400391 136.097015 40106.226562 180.040497 28571.9375 198.052124 72744.609375 216.020233 77608.414062 216.062943 11539452.0 216.106613 77320.960938 216.145889 23559.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016353472 PEPMASS=238.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNC[C@@H](O)CO INCHI=InChI=1S/C5H14NO6P/c7-4-5(8)3-6-1-2-12-13(9,10)11/h5-8H,1-4H2,(H2,9,10,11)/t5-/m1/s1 INCHIAUX=MGEDWDRHPADIBH-RXMQYKEDSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353472 SCANS=10445 56.05035 14048.040039 59.5103 8546.78125 63.34235 5356.700684 70.065804 6464.413086 73.326233 6351.513184 74.06076 9316.613281 82.06562 7397.042969 87.275002 7152.588867 92.552254 34044.511719 100.07589 54630.972656 116.524406 7069.640625 118.086357 1564171.5 120.966187 1000250.625 129.073608 22135.279297 136.096786 14047.217773 138.97641 27085.613281 140.045288 37191.027344 140.050568 27495.525391 140.067993 5888229.0 140.090622 39967.972656 158.078461 108515.09375 181.095291 8051.75 192.123062 8945.435547 203.109818 10661.463867 213.034821 7113.724609 220.034286 13455.65332 220.113464 18530.65625 220.13501 12210.756836 238.044632 2887609.0 238.094376 20675.373047 238.126617 23533.613281 238.148178 68510.21875 238.225876 10827.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016353473 PEPMASS=260.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@@H](O)CO INCHI=InChI=1S/C6H14NO8P/c8-2-4(9)1-7-5(6(10)11)3-15-16(12,13)14/h4-5,7-9H,1-3H2,(H,10,11)(H2,12,13,14)/t4-,5+/m1/s1 INCHIAUX=CNHUZLQLEPBRLD-UHNVWZDZSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:2890 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353473 SCANS=10446 54.034771 15098.12793 55.01902 6738.458008 56.050179 29774.455078 57.034389 16451.140625 58.065899 11970.743164 60.04512 26963.962891 61.02932 17481.138672 68.050217 38800.59375 69.034203 33030.234375 70.065987 41800.5 72.04509 178417.25 73.029213 10229.300781 74.06073 29594.894531 75.044693 8747.848633 80.050346 12018.405273 82.065567 25875.994141 84.044693 33676.339844 86.060547 41660.5 88.039787 140238.0 90.055473 7035.537109 92.548561 11442.986328 92.554527 11578.126953 96.044731 37941.011719 98.060387 138359.875 100.039581 168022.21875 102.055237 129446.820312 102.061577 11338.838867 114.055191 187036.5 114.063164 11372.001953 116.070717 651933.1875 118.049919 15322.952148 126.045128 7087.23877 126.054916 289347.21875 126.064522 11408.211914 134.0811 25573.8125 144.065338 1749527.125 162.008133 7306.325684 162.02269 18628.279297 162.039551 35625.574219 162.047592 92504.304688 162.053497 80621.1875 162.075821 12744843.0 162.098495 67507.539062 162.103928 100002.445312 162.112427 26708.873047 162.120392 20990.460938 162.136826 14013.254883 214.04718 38338.988281 242.043182 9310.630859 242.128159 17912.105469 260.05249 1523343.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353474 PEPMASS=282.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NC[C@@H](O)CO INCHI=InChI=1S/C6H14NO8P/c8-2-4(9)1-7-5(6(10)11)3-15-16(12,13)14/h4-5,7-9H,1-3H2,(H,10,11)(H2,12,13,14)/t4-,5+/m1/s1 INCHIAUX=CNHUZLQLEPBRLD-UHNVWZDZSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:2904 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353474 SCANS=10447 63.800442 1706.92041 73.316307 1921.845215 74.060272 1911.792114 87.912361 2009.637939 92.550003 12282.373047 92.55629 3814.435303 108.430634 1852.471069 116.070877 5081.471191 117.402321 1928.147949 118.086357 11577.491211 120.966217 149275.8125 120.97258 2568.366455 120.975311 4466.081055 138.9758 2247.022461 140.068039 77150.53125 144.064667 6104.990723 156.062881 74724.375 156.612549 2210.418457 162.075821 36552.554688 184.024155 3268.987793 184.057846 534867.625 202.068527 10966.618164 217.291443 2263.066162 236.029739 2694.101074 282.034485 178351.046875 282.066986 4916.544434 282.316406 2810.830322 END IONS BEGIN IONS TITLE=CCMSLIB00016353475 PEPMASS=274.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H16NO8P/c1-4(16-17(13,14)15)6(7(11)12)8-2-5(10)3-9/h4-6,8-10H,2-3H2,1H3,(H,11,12)(H2,13,14,15)/t4-,5-,6+/m1/s1 INCHIAUX=LCORBFDARIFDQU-PBXRRBTRSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:2868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353475 SCANS=10448 51.872559 19034.6875 56.050289 128357.945312 57.034458 68919.9375 58.065941 23707.386719 68.050163 61405.253906 70.065811 523789.0625 70.069572 39947.007812 72.081207 19335.683594 74.060768 336034.0 75.044662 62090.179688 76.20993 23173.697266 82.065643 112419.960938 83.976181 21752.273438 84.045036 35443.589844 84.081398 61139.949219 86.060593 737567.1875 88.039833 92880.679688 88.076157 24861.708984 92.5494 50942.261719 92.554443 31375.666016 94.065208 25655.75 96.081062 51490.84375 98.060127 23838.097656 99.648483 26554.78125 100.076134 131360.078125 102.055344 328004.75 107.273232 25914.486328 110.060211 26944.001953 112.075974 275665.3125 114.055206 348333.25 114.09182 44175.34375 116.070763 233539.796875 128.070816 54609.019531 130.086197 6503085.5 130.106247 34578.007812 132.065262 258735.203125 132.101334 139220.734375 140.07045 80138.5625 148.097427 33401.472656 158.080994 4013503.0 176.042175 34503.757812 176.050949 58914.488281 176.059784 219028.734375 176.066132 176818.75 176.091537 27329912.0 176.116913 118901.875 176.123672 191830.296875 211.447601 23516.597656 215.963699 24334.699219 270.270691 22744.587891 274.068146 1854843.375 298.239441 28717.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016353476 PEPMASS=296.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H16NO8P/c1-4(16-17(13,14)15)6(7(11)12)8-2-5(10)3-9/h4-6,8-10H,2-3H2,1H3,(H,11,12)(H2,13,14,15)/t4-,5-,6+/m1/s1 INCHIAUX=LCORBFDARIFDQU-PBXRRBTRSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353476 SCANS=10449 51.809078 2249.447754 58.066021 1995.218384 58.35778 1801.50708 65.529716 1791.093506 67.436829 2165.807129 70.065742 3888.828857 72.081284 1959.179199 74.060478 3787.397461 79.462303 2152.165039 79.57119 2200.950195 83.010742 5851.933105 86.060539 5604.345215 88.039932 2187.571533 89.906593 2491.089844 92.549622 11230.048828 92.556023 5119.369629 98.060143 2673.598633 100.039177 2485.789307 100.07576 5482.288574 101.09108 2252.921631 102.054977 3211.028564 104.070923 15950.790039 112.075577 3984.802246 114.054733 4613.975586 116.070358 8630.152344 117.054611 2545.486328 118.049431 2796.98877 118.086304 4062.8396 120.958138 3423.193115 120.966164 35691.617188 121.027512 2149.365479 126.054451 3832.226562 128.070541 5516.711914 130.086151 23624.056641 131.03389 39866.628906 132.06514 7937.480469 132.101501 10130.263672 134.081085 3182.949951 142.085709 4404.542969 144.06546 13119.850586 146.080338 2666.303467 148.059921 4480.211914 148.075226 7812.414062 148.096481 40700.859375 149.063492 3741.724854 149.078964 9189.586914 154.083862 30220.177734 154.779221 2299.331543 158.080582 10700.978516 160.059616 2932.913574 162.054153 6598.432129 162.075684 12690.770508 163.057922 9763.542969 166.107132 46578.097656 170.078568 63451.964844 172.096268 3796.642822 174.075958 19232.884766 176.075989 3893.547119 176.091522 88585.898438 188.091049 5434.529785 190.107132 87100.453125 192.086121 6796.489746 198.073425 786313.25 200.091248 5273.690918 204.06546 11013.06543 204.085022 5106.219238 205.069061 38413.394531 208.118271 5908.977051 216.084198 7839.149414 218.101944 36810.347656 232.118011 3213.695801 234.096619 14764.200195 236.088165 6105.162598 236.112396 164284.703125 236.137497 3547.964111 250.044937 3068.363525 250.127777 66652.570312 254.122375 6897.063477 260.113403 4333.574707 278.122986 5104.024902 278.207367 2471.608887 296.05011 228900.953125 296.133301 230247.859375 296.329681 3577.966553 END IONS BEGIN IONS TITLE=CCMSLIB00016353477 PEPMASS=336.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC[C@@H](O)CO INCHI=InChI=1S/C12H18NO8P/c14-7-9(15)6-13-11(12(16)17)5-8-1-3-10(4-2-8)21-22(18,19)20/h1-4,9,11,13-15H,5-7H2,(H,16,17)(H2,18,19,20)/t9-,11+/m1/s1 INCHIAUX=GOPLZQTVBXDYMV-KOLCDFICSA-N PUBMED=Glyceraldehyde_Amine_batch3_P3_B10.mzML:scan:2897 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353477 SCANS=10450 50.303329 2206.368896 50.774422 2436.14209 50.948071 1893.869751 74.06073 39305.488281 76.843803 2813.354492 84.019798 2567.842041 92.070801 7099.016602 92.55278 10723.512695 98.748848 2555.174561 102.310432 2693.411621 107.049507 4974.855957 118.065224 3524.486572 121.064873 3443.758057 130.065277 12465.995117 145.063354 2974.52417 146.059662 3898.585693 147.286774 2677.083008 148.075439 15942.526367 151.075012 3382.131104 162.091034 8356.683594 174.091339 6597.412598 175.013824 2844.174805 185.619781 2631.870117 187.015182 31001.007812 188.628586 2615.165039 190.698822 2632.075439 192.101547 9444.452148 199.015213 95052.796875 201.030792 52484.378906 203.009506 13210.955078 210.111893 17379.820312 213.031296 3512.686279 215.033768 3807.846191 216.041687 101644.382812 217.025726 31767.095703 225.030884 7545.946777 226.026123 9379.785156 227.009766 8339.848633 228.04155 472249.125 230.057541 73704.5625 238.113922 3108.833496 242.057053 82671.523438 245.02005 20094.261719 254.057022 44524.476562 256.117371 6424.290039 262.046783 7906.031738 263.031036 3313.719727 272.067719 244076.234375 274.046936 205544.921875 288.062805 24515.574219 290.078156 751259.3125 294.962067 2671.394775 300.062592 52033.582031 318.073212 222662.6875 325.579529 2766.169189 335.953827 3002.409912 336.00061 6099.52832 336.083557 1067941.375 336.288727 4755.879883 END IONS BEGIN IONS TITLE=CCMSLIB00016353478 PEPMASS=178.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C7H15NO4/c1-7(2,6(11)12)8-3-5(10)4-9/h5,8-10H,3-4H2,1-2H3,(H,11,12)/t5-/m1/s1 INCHIAUX=FUMOXONZPOLYAY-RXMQYKEDSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353478 SCANS=10451 50.25013 1402.618408 50.355141 1180.945312 52.525768 1631.212769 54.586342 1341.083496 61.011379 1806.075073 64.722908 1891.740234 72.081581 1567.675537 73.936157 1625.488403 84.081261 3107.806885 88.021988 4216.523926 92.548431 1593.286011 92.553436 4846.675781 114.037437 10519.506836 114.091843 10166.945312 116.071167 10640.482422 118.066963 6356.977539 132.047501 5826.242188 132.08548 3971.194824 132.101883 335177.21875 134.026794 5681.215332 137.068161 2386.09375 142.086182 2827.740479 147.047028 2435.164062 160.042267 8336.054688 160.096603 15424.493164 178.05188 7217.167969 178.072861 3397.913574 178.092056 5690.498047 178.107315 236547.609375 178.120789 7446.774414 178.158737 10654.076172 END IONS BEGIN IONS TITLE=CCMSLIB00016353479 PEPMASS=204.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC[C@@H](O)CO)CCCC1 INCHI=InChI=1S/C9H17NO4/c11-6-7(12)5-10-9(8(13)14)3-1-2-4-9/h7,10-12H,1-6H2,(H,13,14)/t7-/m1/s1 INCHIAUX=SHXCRXVMOWRMKS-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353479 SCANS=10452 51.030109 7284.78418 52.8675 5104.478027 60.55542 5062.131836 63.5751 4028.948242 63.64484 4363.84668 65.486656 4817.021484 67.055367 17170.582031 74.060722 28569.722656 74.201759 4859.731934 84.081207 31812.771484 90.408836 5474.483887 92.07119 26965.638672 92.55233 8639.411133 96.081062 40522.5 98.096848 11579.986328 104.997223 4885.268555 110.096733 63166.074219 114.09185 26056.310547 124.075523 7876.441895 128.106308 5388.283203 138.091522 6230.726562 140.067978 22710.683594 140.106842 116512.625 142.086182 51379.886719 156.101822 9169.842773 158.067078 9142.4375 158.090057 33675.429688 158.096191 36371.335938 158.117401 6435523.5 158.14473 42218.300781 161.156738 5574.222168 168.10144 40585.472656 186.112045 101606.765625 204.067596 214200.640625 204.081955 18002.755859 204.122818 4176445.0 204.162537 28217.857422 222.794144 4928.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016353480 PEPMASS=226.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC[C@@H](O)CO)CCCC1 INCHI=InChI=1S/C9H17NO4/c11-6-7(12)5-10-9(8(13)14)3-1-2-4-9/h7,10-12H,1-6H2,(H,13,14)/t7-/m1/s1 INCHIAUX=SHXCRXVMOWRMKS-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353480 SCANS=10453 50.77253 1763.136353 56.525959 1651.839844 58.331169 1928.510132 58.871078 1803.529541 75.661346 1747.756714 90.971672 3777.327637 90.977112 42778.191406 99.613953 1770.497314 106.918022 1930.658081 109.076591 3075.614258 114.052757 240636.234375 114.059486 3634.030029 117.979736 5803.862305 121.065193 2864.667969 124.08651 2037.611084 126.102257 2006.021729 130.086426 2271.463867 134.385849 2248.775391 135.041687 5491.089355 158.963638 6820.500488 161.969528 10943.336914 166.107147 11655.886719 179.980148 2370.238037 180.099518 11175.619141 208.094193 23490.082031 226.058929 4997.98291 226.104675 868958.1875 226.152878 17334.978516 226.216339 6977.780762 226.253403 3034.618164 238.139648 2216.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016353481 PEPMASS=196.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@@H](O)CO INCHI=InChI=1S/C6H13NO4S/c8-2-4(9)1-7-5(3-12)6(10)11/h4-5,7-9,12H,1-3H2,(H,10,11)/t4-,5?/m1/s1 INCHIAUX=RGVMLGPDHXVWSZ-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353481 SCANS=10454 54.58046 2854.922852 54.659271 2967.422607 56.050331 13975.28125 56.878101 2700.627441 58.995819 31094.212891 60.257301 2301.384033 71.677063 2316.424072 74.056534 6679.377441 74.060753 142741.40625 74.064056 2155.071045 76.022209 7056.50293 80.658188 2619.29541 85.011276 9003.516602 85.876427 2764.535889 86.990501 68129.773438 88.022118 110238.195312 88.026253 2052.467041 90.037773 22325.007812 92.071114 333329.125 92.077103 6983.922852 92.552551 7470.138672 97.40284 2788.440918 102.017776 6207.935059 102.037514 8816.422852 104.070969 31261.328125 104.993683 5203.210938 105.000832 112154.398438 105.006783 1810.521729 105.008293 3403.608398 114.037537 17675.716797 115.021393 7446.816406 116.070763 10179.413086 121.065422 3633.92334 122.02726 4942.945801 122.068283 6454.896973 131.016434 14492.162109 132.026367 3401.931396 132.047791 53955.125 134.026947 106371.671875 144.065582 5980.147949 146.02739 3567.358154 148.022552 18365.28125 148.042496 21021.917969 150.033188 9354.089844 150.058228 1544930.375 150.077499 6222.689941 150.08316 11710.085938 151.075043 17878.763672 160.022507 7050.805664 160.042191 20964.572266 162.075577 25249.960938 164.563095 2829.804932 168.17038 2586.779053 178.037445 4931.727539 178.053177 116832.953125 194.109589 5475.922363 196.025604 9357.375 196.063644 1362348.875 196.093399 18518.291016 196.133224 5278.724121 END IONS BEGIN IONS TITLE=CCMSLIB00016353482 PEPMASS=218.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC[C@@H](O)CO INCHI=InChI=1S/C6H13NO4S/c8-2-4(9)1-7-5(3-12)6(10)11/h4-5,7-9,12H,1-3H2,(H,10,11)/t4-,5?/m1/s1 INCHIAUX=RGVMLGPDHXVWSZ-CNZKWPKMSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353482 SCANS=10455 58.234901 1636.955933 59.427959 1414.300415 71.982567 4653.998047 75.026901 1658.221436 86.01516 7130.597168 87.018494 2264.210693 91.909523 1936.736084 92.551422 5386.566895 97.151489 1574.978149 99.493553 2419.883545 114.052849 32620.548828 126.982277 5021.6875 177.050049 3262.470947 179.156784 2089.384033 200.035492 3630.566162 218.045471 538782.125 218.102386 2775.676025 218.192719 6743.022461 218.211334 2325.915527 END IONS BEGIN IONS TITLE=CCMSLIB00016353483 PEPMASS=315.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O6S2/c10-6(8(14)15)3-18-19-4-7(9(16)17)11-1-5(13)2-12/h5-7,11-13H,1-4,10H2,(H,14,15)(H,16,17)/t5-,6+,7?/m1/s1 INCHIAUX=KMWFMXIWYNLVMW-JEAXJGTLSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353483 SCANS=10456 61.012779 2064.348633 68.893066 1954.110596 71.33654 1874.646973 74.024193 5217.958984 88.039833 5085.501465 92.071167 10561.870117 92.553497 3075.094238 99.922348 2091.285645 100.021843 3923.935303 102.055481 4954.272461 104.016907 2355.981934 116.070992 5288.226562 120.011887 16916.595703 121.064812 4026.052734 130.03186 3937.574707 130.050232 5510.358398 132.011292 21381.373047 148.04248 37404.664062 148.060089 20845.292969 151.983353 19942.3125 154.896286 2263.211182 158.027054 3019.140869 162.075928 36047.632812 176.037552 23917.59375 182.03093 2500.674805 193.098602 2203.476807 194.048035 551316.0625 196.062973 4668.861816 228.03479 16657.916016 247.108765 3013.885498 252.028839 2952.871094 269.061859 2301.773926 285.701019 2591.109375 315.067413 137673.546875 315.343658 27766.576172 338.751312 2392.227051 END IONS BEGIN IONS TITLE=CCMSLIB00016353484 PEPMASS=337.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O6S2/c10-6(8(14)15)3-18-19-4-7(9(16)17)11-1-5(13)2-12/h5-7,11-13H,1-4,10H2,(H,14,15)(H,16,17)/t5-,6+,7?/m1/s1 INCHIAUX=KMWFMXIWYNLVMW-JEAXJGTLSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353484 SCANS=10457 51.634659 1786.113159 54.629189 1712.024902 92.548393 3559.378662 92.553413 3784.05835 102.775909 2232.428467 103.922089 1961.342773 114.053192 10748.124023 118.086288 6582.196289 140.067886 18064.767578 141.993469 25979.242188 144.008804 8070.662109 160.120041 2182.487305 170.042236 9372.460938 172.040192 2709.370361 175.109741 2998.062012 175.980804 31581.0625 184.057938 21111.611328 196.06337 6409.518066 199.584198 2326.950684 208.063858 3118.049561 216.029846 84203.359375 218.045609 26144.330078 218.27179 1967.406006 237.379501 2504.015137 248.002396 7235.342773 250.017899 23451.15625 291.214996 2542.546143 292.028259 14547.054688 319.03894 4135.037109 337.049316 428981.8125 337.093414 4734.534668 END IONS BEGIN IONS TITLE=CCMSLIB00016353485 PEPMASS=315.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O6S2/c10-6(8(14)15)3-18-19-4-7(9(16)17)11-1-5(13)2-12/h5-7,11-13H,1-4,10H2,(H,14,15)(H,16,17)/t5-,6?,7+/m1/s1 INCHIAUX=KMWFMXIWYNLVMW-UYMSWOSGSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353485 SCANS=10458 61.012779 2064.348633 68.893066 1954.110596 71.33654 1874.646973 74.024193 5217.958984 88.039833 5085.501465 92.071167 10561.870117 92.553497 3075.094238 99.922348 2091.285645 100.021843 3923.935303 102.055481 4954.272461 104.016907 2355.981934 116.070992 5288.226562 120.011887 16916.595703 121.064812 4026.052734 130.03186 3937.574707 130.050232 5510.358398 132.011292 21381.373047 148.04248 37404.664062 148.060089 20845.292969 151.983353 19942.3125 154.896286 2263.211182 158.027054 3019.140869 162.075928 36047.632812 176.037552 23917.59375 182.03093 2500.674805 193.098602 2203.476807 194.048035 551316.0625 196.062973 4668.861816 228.03479 16657.916016 247.108765 3013.885498 252.028839 2952.871094 269.061859 2301.773926 285.701019 2591.109375 315.067413 137673.546875 315.343658 27766.576172 338.751312 2392.227051 END IONS BEGIN IONS TITLE=CCMSLIB00016353486 PEPMASS=337.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O6S2/c10-6(8(14)15)3-18-19-4-7(9(16)17)11-1-5(13)2-12/h5-7,11-13H,1-4,10H2,(H,14,15)(H,16,17)/t5-,6?,7+/m1/s1 INCHIAUX=KMWFMXIWYNLVMW-UYMSWOSGSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353486 SCANS=10459 51.634659 1786.113159 54.629189 1712.024902 92.548393 3559.378662 92.553413 3784.05835 102.775909 2232.428467 103.922089 1961.342773 114.053192 10748.124023 118.086288 6582.196289 140.067886 18064.767578 141.993469 25979.242188 144.008804 8070.662109 160.120041 2182.487305 170.042236 9372.460938 172.040192 2709.370361 175.109741 2998.062012 175.980804 31581.0625 184.057938 21111.611328 196.06337 6409.518066 199.584198 2326.950684 208.063858 3118.049561 216.029846 84203.359375 218.045609 26144.330078 218.27179 1967.406006 237.379501 2504.015137 248.002396 7235.342773 250.017899 23451.15625 291.214996 2542.546143 292.028259 14547.054688 319.03894 4135.037109 337.049316 428981.8125 337.093414 4734.534668 END IONS BEGIN IONS TITLE=CCMSLIB00016353487 PEPMASS=149.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC[C@@H](O)CO INCHI=InChI=1S/C6H16N2O2/c7-2-1-3-8-4-6(10)5-9/h6,8-10H,1-5,7H2/t6-/m1/s1 INCHIAUX=HJEZEUXGJDXVQD-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353487 SCANS=10460 52.36079 7011.058594 54.867649 7302.27002 55.293522 6850.137695 57.058491 9591.880859 58.06303 22517.240234 58.06599 800770.3125 58.068958 20106.097656 70.065773 104259.164062 70.068939 9323.496094 72.081192 9567.332031 84.08139 23577.908203 90.935883 8031.528809 92.071114 115627.296875 92.548477 12251.146484 92.553513 22091.585938 96.081284 59100.375 101.064758 7743.772461 104.07093 194710.671875 114.091591 369693.5 117.831337 11334.901367 131.117859 32753.986328 132.080734 45995.769531 132.101898 7038684.0 132.118134 36239.472656 132.122559 42681.441406 141.609009 8739.154297 149.08815 55466.695312 149.103546 37634.472656 149.108673 33158.820312 149.128372 5900145.0 149.153 43303.332031 END IONS BEGIN IONS TITLE=CCMSLIB00016353488 PEPMASS=277.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@@H](O)CO INCHI=InChI=1S/C11H24N4O4/c1-13-11(15(2)6-8(17)7-16)14-5-3-4-9(12)10(18)19/h8-9,16-17H,3-7,12H2,1-2H3,(H,13,14)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=YGXZVOJKNVKWSQ-BDAKNGLRSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353488 SCANS=10461 60.211079 12841.589844 62.424599 11910.458984 69.295837 20103.935547 70.06588 258704.1875 71.061157 94206.773438 71.0644 15938.041016 72.045197 14412.03125 72.081512 82162.617188 80.205452 13756.160156 81.588417 12614.508789 84.076767 23974.720703 84.081352 220353.5625 88.087479 1613806.0 88.092148 27018.744141 92.071083 125173.460938 92.549057 38820.828125 92.555351 23165.404297 97.076393 62711.820312 98.060364 51090.917969 98.096848 31408.001953 110.096878 220052.6875 113.071274 143980.5 114.052803 34229.617188 116.070862 52686.144531 118.086288 56129.425781 126.052597 134973.953125 126.091362 12755.157227 127.086487 95100.71875 128.070587 215508.25 128.107056 226843.671875 140.117828 45059.226562 141.064911 16233.536133 141.10228 290811.5 142.086334 57885.769531 142.133957 235584.859375 144.101822 2062674.25 146.117462 1614829.125 146.129333 33761.753906 153.101807 34136.265625 154.086182 40858.492188 156.063065 19216.869141 158.128662 2023461.5 168.113602 19471.201172 169.096848 18836.78125 171.075531 18878.560547 171.112183 80713.078125 172.096756 191583.484375 184.369141 15944.675781 186.074524 28394.445312 186.123703 143796.234375 187.107376 58772.652344 188.091431 16851.904297 188.139267 517589.25 189.106461 19183.851562 189.123322 482702.6875 190.107224 2442149.0 193.96431 15122.579102 194.703949 15352.554688 197.091934 27209.466797 202.092697 25546.322266 207.133514 26625.701172 215.103119 108694.914062 232.128937 1416294.5 233.196716 137586.09375 259.175415 64641.4375 277.107361 24475.9375 277.141907 1018665.8125 277.186707 10550292.0 277.236694 55211.882812 277.249756 79663.828125 277.267578 32932.125 278.59671 16577.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016353489 PEPMASS=299.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C[C@@H](O)CO INCHI=InChI=1S/C11H24N4O4/c1-13-11(15(2)6-8(17)7-16)14-5-3-4-9(12)10(18)19/h8-9,16-17H,3-7,12H2,1-2H3,(H,13,14)(H,18,19)/t8-,9+/m1/s1 INCHIAUX=YGXZVOJKNVKWSQ-BDAKNGLRSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353489 SCANS=10462 50.762241 2105.836182 69.44313 2498.519531 70.287956 3150.322266 75.621468 2198.990967 82.838837 2250.912354 84.952797 2201.810791 90.976753 2792.320068 92.551086 5633.466797 93.042442 5036.900391 106.491997 2737.098145 109.236893 2766.004883 110.068977 6350.88623 114.052513 6117.619629 133.378021 2560.368408 135.052475 7173.612305 138.052353 17375.035156 139.122452 10813.880859 149.068954 2637.745605 149.104477 3419.211426 156.062866 12424.644531 161.103363 3422.122803 162.099152 3550.851807 163.04805 3686.758057 163.084259 4980.771484 166.083435 11610.498047 167.114899 2911.259277 167.98587 8944.833984 170.270981 3259.354248 180.110229 2941.005127 190.094696 23028.083984 193.09491 7881.803223 194.078522 49635.734375 197.09053 4140.209473 202.664505 2920.734863 206.089539 3921.431396 208.104401 13066.083008 209.127747 5772.967773 210.121109 7007.48584 211.051605 3572.150879 211.063431 9352.070312 211.105087 1355167.25 212.08905 438570.0 221.125687 48517.371094 222.120987 3272.731934 229.115707 26477.720703 233.82872 2541.429932 236.100403 75015.84375 237.084244 104000.789062 239.135742 27526.914062 254.08873 3492.503174 254.110748 230882.96875 255.131424 7511.921387 258.038269 5825.174805 281.095337 8710.958984 281.158112 1110562.75 282.141785 42306.546875 295.19223 2808.258057 299.165833 775121.3125 299.239441 3542.782227 END IONS BEGIN IONS TITLE=CCMSLIB00016353490 PEPMASS=277.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@@H](O)CO)C(=O)O)NC INCHI=InChI=1S/C11H24N4O4/c1-12-11(13-2)14-5-3-4-9(10(18)19)15-6-8(17)7-16/h8-9,15-17H,3-7H2,1-2H3,(H,18,19)(H2,12,13,14)/t8-,9+/m1/s1 INCHIAUX=YXRKUJRWWSCFJK-BDAKNGLRSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353490 SCANS=10463 60.211079 12841.589844 62.424599 11910.458984 69.295837 20103.935547 70.06588 258704.1875 71.061157 94206.773438 71.0644 15938.041016 72.045197 14412.03125 72.081512 82162.617188 80.205452 13756.160156 81.588417 12614.508789 84.076767 23974.720703 84.081352 220353.5625 88.087479 1613806.0 88.092148 27018.744141 92.071083 125173.460938 92.549057 38820.828125 92.555351 23165.404297 97.076393 62711.820312 98.060364 51090.917969 98.096848 31408.001953 110.096878 220052.6875 113.071274 143980.5 114.052803 34229.617188 116.070862 52686.144531 118.086288 56129.425781 126.052597 134973.953125 126.091362 12755.157227 127.086487 95100.71875 128.070587 215508.25 128.107056 226843.671875 140.117828 45059.226562 141.064911 16233.536133 141.10228 290811.5 142.086334 57885.769531 142.133957 235584.859375 144.101822 2062674.25 146.117462 1614829.125 146.129333 33761.753906 153.101807 34136.265625 154.086182 40858.492188 156.063065 19216.869141 158.128662 2023461.5 168.113602 19471.201172 169.096848 18836.78125 171.075531 18878.560547 171.112183 80713.078125 172.096756 191583.484375 184.369141 15944.675781 186.074524 28394.445312 186.123703 143796.234375 187.107376 58772.652344 188.091431 16851.904297 188.139267 517589.25 189.106461 19183.851562 189.123322 482702.6875 190.107224 2442149.0 193.96431 15122.579102 194.703949 15352.554688 197.091934 27209.466797 202.092697 25546.322266 207.133514 26625.701172 215.103119 108694.914062 232.128937 1416294.5 233.196716 137586.09375 259.175415 64641.4375 277.107361 24475.9375 277.141907 1018665.8125 277.186707 10550292.0 277.236694 55211.882812 277.249756 79663.828125 277.267578 32932.125 278.59671 16577.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016353491 PEPMASS=299.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC[C@@H](O)CO)C(=O)O)NC INCHI=InChI=1S/C11H24N4O4/c1-12-11(13-2)14-5-3-4-9(10(18)19)15-6-8(17)7-16/h8-9,15-17H,3-7H2,1-2H3,(H,18,19)(H2,12,13,14)/t8-,9+/m1/s1 INCHIAUX=YXRKUJRWWSCFJK-BDAKNGLRSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353491 SCANS=10464 50.762241 2105.836182 69.44313 2498.519531 70.287956 3150.322266 75.621468 2198.990967 82.838837 2250.912354 84.952797 2201.810791 90.976753 2792.320068 92.551086 5633.466797 93.042442 5036.900391 106.491997 2737.098145 109.236893 2766.004883 110.068977 6350.88623 114.052513 6117.619629 133.378021 2560.368408 135.052475 7173.612305 138.052353 17375.035156 139.122452 10813.880859 149.068954 2637.745605 149.104477 3419.211426 156.062866 12424.644531 161.103363 3422.122803 162.099152 3550.851807 163.04805 3686.758057 163.084259 4980.771484 166.083435 11610.498047 167.114899 2911.259277 167.98587 8944.833984 170.270981 3259.354248 180.110229 2941.005127 190.094696 23028.083984 193.09491 7881.803223 194.078522 49635.734375 197.09053 4140.209473 202.664505 2920.734863 206.089539 3921.431396 208.104401 13066.083008 209.127747 5772.967773 210.121109 7007.48584 211.051605 3572.150879 211.063431 9352.070312 211.105087 1355167.25 212.08905 438570.0 221.125687 48517.371094 222.120987 3272.731934 229.115707 26477.720703 233.82872 2541.429932 236.100403 75015.84375 237.084244 104000.789062 239.135742 27526.914062 254.08873 3492.503174 254.110748 230882.96875 255.131424 7511.921387 258.038269 5825.174805 281.095337 8710.958984 281.158112 1110562.75 282.141785 42306.546875 295.19223 2808.258057 299.165833 775121.3125 299.239441 3542.782227 END IONS BEGIN IONS TITLE=CCMSLIB00016353492 PEPMASS=325.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H20N2O7S/c14-4-6(15)3-12-7(10(17)18)1-2-9(16)13-8(5-21)11(19)20/h6-8,12,14-15,21H,1-5H2,(H,13,16)(H,17,18)(H,19,20)/t6-,7+,8+/m1/s1 INCHIAUX=DDOVYRPAOUNISS-CSMHCCOUSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353492 SCANS=10465 56.25386 2096.1875 60.002949 1845.932129 68.050034 2035.585083 69.828346 1989.754761 72.081612 2210.479248 74.060333 3722.389648 84.04493 30543.46875 84.081123 4303.822266 86.990173 2669.717773 92.071129 21529.785156 92.551407 3495.634033 96.044708 3218.745361 98.060501 21797.861328 105.000366 6364.82666 112.075706 3788.405273 114.055237 30762.121094 114.091331 9483.426758 122.026848 9756.916016 122.060081 2786.395508 130.040131 5409.419434 130.049866 115212.179688 130.086029 9793.399414 135.091431 5337.566895 140.070435 50987.472656 142.032578 34348.84375 142.049728 78855.070312 156.06517 11360.328125 158.081009 113444.054688 158.100662 2952.131592 168.065598 26249.925781 170.027206 2582.822266 174.055756 7976.344727 176.091492 13909.444336 186.075912 342673.40625 188.03746 100613.351562 188.050934 1620.545776 194.128876 4914.01123 204.086426 183205.3125 204.106262 5153.586426 208.025162 3069.837158 212.139847 3556.579102 216.032547 11753.543945 222.097092 6921.59668 234.042755 168985.234375 279.100586 37187.96875 289.0867 3524.302002 307.095093 4525.970703 325.105804 298169.65625 325.221954 13659.148438 325.24942 6291.405273 END IONS BEGIN IONS TITLE=CCMSLIB00016353493 PEPMASS=347.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC[C@@H](O)CO)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C11H20N2O7S/c14-4-6(15)3-12-7(10(17)18)1-2-9(16)13-8(5-21)11(19)20/h6-8,12,14-15,21H,1-5H2,(H,13,16)(H,17,18)(H,19,20)/t6-,7+,8+/m1/s1 INCHIAUX=DDOVYRPAOUNISS-CSMHCCOUSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353493 SCANS=10466 50.320011 1976.219482 55.629749 2020.902832 56.998032 1918.349487 66.821739 2005.816284 74.56916 1821.158569 92.548401 5001.796387 92.553993 5068.25293 103.887947 2223.508545 114.054024 2456.592773 126.276222 2531.108398 130.049667 2320.407715 144.008545 7454.850586 156.174652 2186.408936 176.525757 2122.630615 182.079071 3545.186768 186.075119 2637.5896 198.073547 4336.010742 208.057755 16044.15332 226.068222 280290.4375 228.029968 2897.976562 238.012253 7879.373047 244.079605 9972.142578 256.024689 12839.43457 329.076843 11852.324219 347.087799 305224.875 347.22464 7794.682129 352.163239 2275.343506 END IONS BEGIN IONS TITLE=CCMSLIB00016353494 PEPMASS=254.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC[C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO7/c11-2-5(14)1-10-6(3-12)8(16)9(17)7(15)4-13/h3,5-11,13-17H,1-2,4H2/t5-,6+,7-,8-,9-/m1/s1 INCHIAUX=YIKZWJOQSJPPCZ-ANZWQOBJSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353494 SCANS=10467 55.25058 1724.10144 56.050388 4462.188477 59.027691 2492.405029 69.034286 3481.604492 70.372597 1899.709351 72.045227 6979.822266 74.060768 34421.300781 81.034081 3606.483154 82.065498 2914.72876 84.044991 11228.629883 85.028816 12773.678711 85.048393 2659.802002 86.060677 8554.990234 88.497864 2274.70874 92.071136 41349.324219 92.550903 3986.026123 96.044807 5216.359863 97.028847 18178.068359 98.060432 7040.736328 99.044029 10882.075195 100.07608 2531.758057 102.055313 14958.425781 103.039352 6344.507324 104.070847 7719.818359 108.044907 2804.116455 109.076241 2549.429199 110.060402 8375.486328 114.055252 6925.908203 116.064133 1729.552856 116.070808 127529.914062 116.083427 3113.502441 117.054878 8709.875 118.086449 6977.45752 124.023102 6411.539551 125.026733 2957.875244 126.055008 6310.160645 126.102654 7250.274414 127.039124 20388.207031 128.070587 73712.851562 130.049957 6106.414551 130.086349 11003.12793 131.053162 3847.132568 132.065277 5555.436035 134.081039 39358.144531 138.054871 7539.438965 140.070618 10216.880859 142.086182 9122.668945 144.06517 4230.646973 146.07132 2142.648682 146.081009 113648.625 149.000656 4273.872559 152.070801 5665.112793 154.086075 13231.138672 156.06514 29884.453125 158.081024 100183.75 158.094116 4788.370117 170.080978 56186.050781 172.096985 14058.053711 174.076065 16178.625 176.091629 6504.938477 182.080811 29966.037109 183.059998 3135.273438 186.128876 9551.53125 188.091629 53367.066406 200.072784 3051.580078 200.091644 149868.25 200.110947 3521.703125 218.102051 252280.78125 218.124222 5021.901855 236.033066 7138.09082 236.112534 1103817.625 236.161667 7641.624023 244.058395 5211.634766 254.044937 3270.945312 254.123016 375823.15625 254.151154 4471.199707 254.190186 3942.360352 END IONS BEGIN IONS TITLE=CCMSLIB00016353495 PEPMASS=276.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC[C@@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO7/c11-2-5(14)1-10-6(3-12)8(16)9(17)7(15)4-13/h3,5-11,13-17H,1-2,4H2/t5-,6+,7-,8-,9-/m1/s1 INCHIAUX=YIKZWJOQSJPPCZ-ANZWQOBJSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353495 SCANS=10468 68.788727 11707.881836 69.025063 14344.830078 76.930634 14606.169922 92.550652 53231.089844 92.555946 12784.825195 93.858871 15512.745117 100.17099 15175.943359 109.403732 15166.188477 113.021233 72255.53125 114.052673 18977.023438 143.031433 1226766.0 143.043259 23399.142578 156.013351 25355.085938 156.028809 31144.205078 156.036102 66333.96875 156.04213 53085.183594 156.062912 11129469.0 156.089157 81445.460938 186.073441 697906.3125 186.090469 24043.900391 240.083832 34083.652344 246.094666 19416.404297 276.02536 22907.705078 276.105042 7707345.5 276.154877 39459.839844 276.169373 68669.820312 276.183044 47616.4375 276.23584 15741.607422 297.094147 16193.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016353496 PEPMASS=210.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@@H](O)CO INCHI=InChI=1S/C7H15NO4S/c9-4-5(10)3-8-6(1-2-13)7(11)12/h5-6,8-10,13H,1-4H2,(H,11,12)/t5-,6+/m1/s1 INCHIAUX=XETZWQUZLAUNJH-RITPCOANSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353496 SCANS=10469 51.597649 5352.481934 52.519032 11069.249023 56.05027 45776.625 61.011681 6410.015625 68.05014 6860.276855 70.065811 17879.09375 71.843658 7525.974121 71.912537 6728.757324 73.011383 58604.660156 74.060753 196846.53125 75.026863 28306.496094 75.049049 6831.643555 82.065643 29386.867188 87.026978 22531.841797 88.039703 76722.195312 90.037712 95612.320312 92.071114 96047.671875 92.550056 11610.824219 99.02684 24400.087891 100.03952 20958.923828 100.07592 20655.941406 102.030617 10197.094727 102.037598 324357.71875 102.055397 18032.080078 104.053253 132196.515625 109.172989 7294.494629 112.076141 60553.199219 114.055122 11691.720703 116.053062 110256.992188 118.032051 19053.558594 118.086456 8818.152344 120.048279 15363.259766 125.600899 8885.551758 128.052979 73841.554688 130.032379 21456.458984 130.086258 710189.4375 136.042694 16792.152344 144.047424 10124.990234 146.063232 192611.390625 148.042572 253973.3125 156.047318 16534.761719 162.058014 40603.851562 164.045181 56160.484375 164.050934 47972.183594 164.073807 7923911.5 164.096634 38810.890625 164.102585 52653.679688 174.058228 132753.796875 177.382996 8954.999023 192.06871 403905.9375 192.08638 11149.170898 209.136505 7190.454102 210.037949 33764.332031 210.046005 24249.669922 210.079239 4650929.0 210.133469 11368.871094 210.143005 8845.966797 210.196274 24531.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016353497 PEPMASS=232.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC[C@@H](O)CO INCHI=InChI=1S/C7H15NO4S/c9-4-5(10)3-8-6(1-2-13)7(11)12/h5-6,8-10,13H,1-4H2,(H,11,12)/t5-,6+/m1/s1 INCHIAUX=XETZWQUZLAUNJH-RITPCOANSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353497 SCANS=10470 58.014851 3763.082275 84.573631 3146.36084 92.549232 6149.19043 95.962708 2751.407959 114.052582 8853.493164 120.319473 3023.756104 136.598007 2798.337158 137.343094 2941.59668 213.526901 3083.529297 214.029282 6466.57959 214.050522 187834.828125 232.012634 9714.634766 232.023956 6059.194336 232.061096 1495577.25 232.099838 7837.775879 232.109116 27026.060547 232.169846 3102.25293 232.20694 4422.493164 END IONS BEGIN IONS TITLE=CCMSLIB00016353498 PEPMASS=297.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O6S/c11-7(9(15)16)5-19-2-1-8(10(17)18)12-3-6(14)4-13/h6-8,12-14H,1-5,11H2,(H,15,16)(H,17,18)/t6-,7-,8+/m1/s1 INCHIAUX=MNNXRLNCGODLFE-PRJMDXOYSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353498 SCANS=10471 50.89146 1722.714233 57.831478 1718.785278 68.541893 2158.963135 69.993973 2069.631348 74.060806 3497.032471 84.234093 2033.68811 88.022079 213580.0625 92.071198 34244.265625 92.548401 4818.013672 92.554527 4400.436035 93.323509 2086.063721 94.343987 2194.009766 101.835373 2251.053467 114.081833 2194.498535 116.071129 3725.729492 118.086502 37424.429688 121.372467 2571.156006 130.085999 6696.358398 132.101685 21748.294922 134.005875 8015.079102 134.026962 1163714.375 134.044128 4934.080078 134.048126 8971.913086 136.042862 3265.510498 144.065277 4523.279297 160.042389 12170.702148 161.7948 2366.021484 162.061798 2439.92041 162.075806 68114.023438 162.089661 2916.760498 167.986191 3543.793945 192.186172 2159.269531 196.06398 37176.867188 206.047928 5665.134766 206.139206 7307.035156 251.104996 10798.195312 256.299377 3449.728516 279.230713 2805.645264 297.111115 490430.625 297.163788 21994.394531 297.201843 39077.617188 297.29068 2879.354736 END IONS BEGIN IONS TITLE=CCMSLIB00016353499 PEPMASS=319.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O6S/c11-7(9(15)16)5-19-2-1-8(10(17)18)12-3-6(14)4-13/h6-8,12-14H,1-5,11H2,(H,15,16)(H,17,18)/t6-,7-,8+/m1/s1 INCHIAUX=MNNXRLNCGODLFE-PRJMDXOYSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353499 SCANS=10472 54.682911 1808.376587 92.550858 2960.188232 109.076347 3712.689453 110.079857 3364.996826 114.053253 3394.679932 118.086037 6328.594238 134.027206 2904.902588 140.068634 3519.845703 146.117111 2282.995361 150.618423 2255.2146 155.013687 3162.364746 155.995575 4328.872559 156.008759 140512.03125 156.022049 3621.247803 157.113998 4486.784668 157.547897 2118.628662 158.024643 6717.213379 163.143799 10833.447266 178.107025 10071.698242 179.110825 14864.956055 184.057281 7209.890625 197.464249 2263.059814 218.045593 3719.396484 218.79921 2244.441406 219.993515 3239.620117 230.045441 3977.338135 230.081573 6296.197754 254.20903 3062.775146 268.752136 2288.634766 274.071472 72613.09375 275.102295 3095.723389 277.477997 2211.885986 280.274292 4714.520996 301.078888 2245.714844 302.065918 3252.592285 319.015533 7007.599609 319.092896 348813.65625 319.183258 89125.476562 319.274445 5122.593262 END IONS BEGIN IONS TITLE=CCMSLIB00016353500 PEPMASS=297.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O6S/c11-7(9(15)16)1-2-19-5-8(10(17)18)12-3-6(14)4-13/h6-8,12-14H,1-5,11H2,(H,15,16)(H,17,18)/t6-,7+,8-/m1/s1 INCHIAUX=ITUFXRRYASHGSY-GJMOJQLCSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353500 SCANS=10473 50.89146 1722.714233 57.831478 1718.785278 68.541893 2158.963135 69.993973 2069.631348 74.060806 3497.032471 84.234093 2033.68811 88.022079 213580.0625 92.071198 34244.265625 92.548401 4818.013672 92.554527 4400.436035 93.323509 2086.063721 94.343987 2194.009766 101.835373 2251.053467 114.081833 2194.498535 116.071129 3725.729492 118.086502 37424.429688 121.372467 2571.156006 130.085999 6696.358398 132.101685 21748.294922 134.005875 8015.079102 134.026962 1163714.375 134.044128 4934.080078 134.048126 8971.913086 136.042862 3265.510498 144.065277 4523.279297 160.042389 12170.702148 161.7948 2366.021484 162.061798 2439.92041 162.075806 68114.023438 162.089661 2916.760498 167.986191 3543.793945 192.186172 2159.269531 196.06398 37176.867188 206.047928 5665.134766 206.139206 7307.035156 251.104996 10798.195312 256.299377 3449.728516 279.230713 2805.645264 297.111115 490430.625 297.163788 21994.394531 297.201843 39077.617188 297.29068 2879.354736 END IONS BEGIN IONS TITLE=CCMSLIB00016353501 PEPMASS=319.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_Glyceraldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC[C@@H](O)CO)C(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O6S/c11-7(9(15)16)1-2-19-5-8(10(17)18)12-3-6(14)4-13/h6-8,12-14H,1-5,11H2,(H,15,16)(H,17,18)/t6-,7+,8-/m1/s1 INCHIAUX=ITUFXRRYASHGSY-GJMOJQLCSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353501 SCANS=10474 54.682911 1808.376587 92.550858 2960.188232 109.076347 3712.689453 110.079857 3364.996826 114.053253 3394.679932 118.086037 6328.594238 134.027206 2904.902588 140.068634 3519.845703 146.117111 2282.995361 150.618423 2255.2146 155.013687 3162.364746 155.995575 4328.872559 156.008759 140512.03125 156.022049 3621.247803 157.113998 4486.784668 157.547897 2118.628662 158.024643 6717.213379 163.143799 10833.447266 178.107025 10071.698242 179.110825 14864.956055 184.057281 7209.890625 197.464249 2263.059814 218.045593 3719.396484 218.79921 2244.441406 219.993515 3239.620117 230.045441 3977.338135 230.081573 6296.197754 254.20903 3062.775146 268.752136 2288.634766 274.071472 72613.09375 275.102295 3095.723389 277.477997 2211.885986 280.274292 4714.520996 301.078888 2245.714844 302.065918 3252.592285 319.015533 7007.599609 319.092896 348813.65625 319.183258 89125.476562 319.274445 5122.593262 END IONS BEGIN IONS TITLE=CCMSLIB00016353502 PEPMASS=200.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@@H](O)CO INCHI=InChI=1S/C9H17N3O2/c1-12(5-9(14)6-13)3-2-8-4-10-7-11-8/h4,7,9,13-14H,2-3,5-6H2,1H3,(H,10,11)/t9-/m1/s1 INCHIAUX=WJTQIULOVCSVQW-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353502 SCANS=10475 50.034199 117985.203125 50.845871 49259.335938 63.517849 49550.417969 66.672256 42694.417969 68.050003 60018.039062 78.0196 46528.175781 90.976967 76460.0 91.460297 52337.761719 91.933517 44011.339844 92.552391 118280.429688 96.069359 54945.738281 97.076447 14918612.0 104.07093 1664677.375 109.076286 12094757.0 126.102699 255404.140625 138.102325 421046.96875 152.117889 334310.6875 164.117859 451066.4375 182.128769 567145.75 198.123672 59992.515625 200.100693 316785.65625 200.139145 51024140.0 200.169495 264261.875 200.177902 300901.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016353503 PEPMASS=222.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C[C@@H](O)CO INCHI=InChI=1S/C9H17N3O2/c1-12(5-9(14)6-13)3-2-8-4-10-7-11-8/h4,7,9,13-14H,2-3,5-6H2,1H3,(H,10,11)/t9-/m1/s1 INCHIAUX=WJTQIULOVCSVQW-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353503 SCANS=10476 53.97197 2591.784424 55.52927 23941.767578 57.070728 2469.799072 71.98275 29587.730469 86.01535 42102.5 90.173767 3070.657227 90.971573 4736.103516 90.977173 87684.054688 92.549568 4396.350098 97.026207 4671.607422 105.066467 3337.349365 116.106712 3699.844482 118.051537 4192.016113 126.053467 3537.425293 148.084045 61908.742188 158.965027 6324.233398 222.024414 12632.839844 222.035858 5229.901855 222.049927 15399.950195 222.062286 27818.640625 222.076096 91182.171875 222.084946 77215.34375 222.121033 12650927.0 222.155975 60763.011719 222.166611 85389.328125 222.179581 41232.453125 222.191727 11709.65332 222.20488 11021.583008 END IONS BEGIN IONS TITLE=CCMSLIB00016353504 PEPMASS=244.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C10H17N3O4/c1-13-6-11-3-7(13)2-9(10(16)17)12-4-8(15)5-14/h3,6,8-9,12,14-15H,2,4-5H2,1H3,(H,16,17)/t8-,9+/m1/s1 INCHIAUX=PAWRPENQITVSHJ-BDAKNGLRSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353504 SCANS=10477 55.042789 12031.838867 61.03138 20295.59375 70.914871 13555.823242 75.026787 13011.023438 75.803436 13697.416016 83.060928 26532.990234 86.060829 26027.283203 88.039841 61021.953125 92.551514 31711.275391 95.061203 27633.257812 96.068657 642676.875 97.063507 44420.480469 97.076477 6776995.0 102.055397 50374.058594 104.070953 1462750.625 104.076561 26306.712891 109.076317 2164345.5 110.071159 15184.952148 124.087067 189861.734375 125.071007 133752.484375 125.09481 117782.171875 131.353653 13942.720703 141.06601 39860.828125 142.086258 97690.242188 148.06041 206963.421875 153.065796 699922.625 166.098129 25535.214844 168.065735 35539.082031 182.128326 17429.599609 198.123093 31791.990234 200.139206 1105580.875 203.070999 20198.634766 226.118042 73728.046875 244.128922 8726525.0 244.180298 72705.460938 244.209564 18472.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016353505 PEPMASS=266.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C10H17N3O4/c1-13-6-11-3-7(13)2-9(10(16)17)12-4-8(15)5-14/h3,6,8-9,12,14-15H,2,4-5H2,1H3,(H,16,17)/t8-,9+/m1/s1 INCHIAUX=PAWRPENQITVSHJ-BDAKNGLRSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353505 SCANS=10478 53.162392 4581.913574 56.811371 5303.411133 65.240723 4403.66748 66.52668 5131.760742 69.016434 4337.006348 73.278717 5316.996094 92.549583 7723.355469 92.554291 5989.421387 96.644836 4792.712402 97.076508 4930.253906 114.05294 27584.160156 119.058006 36221.128906 125.868858 4699.918457 126.052612 250551.46875 131.058578 13949.322266 137.067917 9330.003906 138.052734 12162.673828 147.052933 13847.748047 153.039413 13921.594727 169.067261 5562.299805 170.012192 19818.416016 170.042191 2681564.75 170.066315 9155.853516 170.07251 19207.205078 171.05011 10009.605469 175.032211 9047.256836 175.047546 227728.453125 180.07399 12287.717773 188.078461 12250.263672 207.121689 11254.805664 220.061371 7145.36377 225.132309 24376.314453 248.074615 8955.545898 248.100174 189177.53125 266.052368 21875.857422 266.110779 2884578.75 266.170715 20066.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016353506 PEPMASS=166.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC[C@@H](O)CO INCHI=InChI=1S/C6H15NO2S/c1-10-3-2-7-4-6(9)5-8/h6-9H,2-5H2,1H3/t6-/m1/s1 INCHIAUX=FFQUOVRDLQBPLA-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353506 SCANS=10479 50.857441 31345.396484 59.041389 29862.929688 61.28973 32722.509766 63.366901 39158.695312 69.041031 35411.207031 75.026978 14833402.0 76.279587 49114.367188 92.552551 83483.679688 124.089012 47045.238281 140.449295 38758.246094 166.089447 2761374.75 166.100128 52286.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016353507 PEPMASS=166.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC[C@@H](O)CO INCHI=InChI=1S/C6H15NO2S/c1-10-3-2-7-4-6(9)5-8/h6-9H,2-5H2,1H3/t6-/m1/s1 INCHIAUX=FFQUOVRDLQBPLA-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353507 SCANS=10480 58.99564 56223.34375 59.479229 40038.160156 61.011589 116630.171875 61.265621 50015.921875 63.007229 85836.671875 67.911957 46328.75 75.007927 87461.085938 75.015694 153347.140625 75.018173 370007.09375 75.020012 340827.0625 75.027031 49764232.0 75.034187 206787.78125 75.035896 316081.84375 75.043663 85883.21875 88.076393 224152.671875 89.866837 48833.285156 104.071037 345291.90625 106.086601 842019.9375 118.086807 137356.453125 121.064781 236700.90625 134.061584 43243.476562 148.078781 68970.945312 148.111786 291691.71875 149.429611 58958.097656 151.808823 51576.191406 166.069077 86819.117188 166.089539 10156265.0 166.119553 132592.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016353508 PEPMASS=205.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C9H20N2O3/c1-8(13)11-5-3-2-4-10-6-9(14)7-12/h9-10,12,14H,2-7H2,1H3,(H,11,13)/t9-/m1/s1 INCHIAUX=HJUVJIZDASCNKZ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353508 SCANS=10481 51.2878 7553.879395 51.29002 1884.680664 51.74448 1900.61377 52.00153 1717.291016 60.04525 3578.0979 70.065758 8610.331055 72.045036 53233.390625 72.049019 2797.649658 72.081444 86833.5625 75.007004 4796.039062 84.08136 36995.878906 92.071098 26241.394531 92.547867 4629.458008 92.554176 7559.652832 92.984947 2010.583618 98.09671 6605.699707 110.096687 30469.5625 110.103523 3091.098633 112.075844 5795.958496 113.963463 2804.840576 114.07032 3322.124023 114.091522 1272249.5 114.104874 6289.318848 114.108101 10571.667969 114.112801 3424.371582 116.070709 2291.498291 117.069946 4553.112305 119.985123 4337.564453 125.106003 2482.113037 128.106979 27070.292969 130.230988 2477.710938 130.9888 2517.075195 131.117645 2830.388916 143.117752 83460.0625 146.117386 227638.0625 146.129349 4357.025391 147.026901 11350.264648 156.652969 2366.461426 157.133514 4072.480469 163.143845 3714.803223 164.085373 11258.472656 169.133362 29107.167969 184.964417 2174.718994 187.143936 115935.859375 188.127884 20915.169922 205.057129 4338.359375 205.091736 4525.737793 205.102844 5723.750977 205.114426 21518.148438 205.122375 16965.957031 205.154434 2936623.0 205.186462 16023.082031 205.194595 23001.978516 206.021851 4718.503418 END IONS BEGIN IONS TITLE=CCMSLIB00016353509 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C9H20N2O3/c1-8(13)11-5-3-2-4-10-6-9(14)7-12/h9-10,12,14H,2-7H2,1H3,(H,11,13)/t9-/m1/s1 INCHIAUX=HJUVJIZDASCNKZ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353509 SCANS=10482 51.287819 114746.367188 55.055279 38810.480469 55.928169 28132.855469 57.529999 33646.324219 57.76265 28897.166016 70.065849 136661.640625 72.04509 916478.3125 72.081467 1127340.625 73.841011 33445.027344 84.081329 563974.5 92.071129 440425.84375 92.553177 44732.132812 98.096832 111458.648438 108.234703 33468.730469 110.096657 421689.90625 112.075722 118788.703125 114.075043 141463.328125 114.091553 19684714.0 114.104797 96507.195312 114.108147 145213.828125 126.546608 33393.644531 128.106903 405533.3125 143.117905 1325805.5 143.129135 62482.523438 146.117416 3560671.25 146.129562 84405.273438 157.133743 65076.101562 163.143509 74793.890625 169.133347 500399.28125 187.143982 1739826.75 187.160965 48574.117188 188.127869 385795.53125 205.080109 64944.894531 205.102997 83519.132812 205.114548 336324.40625 205.122467 301694.625 205.154465 45750624.0 205.186356 244406.4375 205.194687 333720.5 205.205795 126203.90625 205.231628 38950.140625 205.236862 41794.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016353510 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C9H20N2O3/c1-8(13)11-5-3-2-4-10-6-9(14)7-12/h9-10,12,14H,2-7H2,1H3,(H,11,13)/t9-/m1/s1 INCHIAUX=HJUVJIZDASCNKZ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:4995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353510 SCANS=10483 55.896389 1630.668945 62.956669 1538.519409 72.045082 4693.086426 72.081482 9707.327148 77.676117 1697.353027 84.081047 4261.02832 92.070976 5390.611328 92.548553 3544.399658 92.553993 3680.407715 98.313461 1738.085083 98.468002 1604.33728 98.524513 1565.67688 110.096413 3819.684326 114.083214 3656.71167 114.091583 169589.796875 114.097427 2626.651611 114.099991 3400.133545 128.107483 2545.946045 131.974136 2726.732422 143.117615 11431.082031 146.117538 32230.322266 160.07518 2581.638428 163.280304 2289.709717 166.169403 1989.94397 169.13353 5224.214355 187.144073 20594.677734 188.128204 2912.168457 205.15451 543815.5625 205.304031 1684.541504 END IONS BEGIN IONS TITLE=CCMSLIB00016353511 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C9H20N2O3/c1-8(13)11-5-3-2-4-10-6-9(14)7-12/h9-10,12,14H,2-7H2,1H3,(H,11,13)/t9-/m1/s1 INCHIAUX=HJUVJIZDASCNKZ-SECBINFHSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353511 SCANS=10484 50.909691 1581.773071 56.05043 3194.401855 61.011509 10954.894531 62.01469 3701.611816 64.578003 2054.528809 70.065666 3669.365479 72.081512 86764.960938 74.06057 7685.96875 75.064034 5947.867188 76.076263 5694.617188 83.086098 4894.875 84.081337 7871.893066 86.060364 2658.80127 87.063843 3335.411377 90.977173 82130.375 92.071548 2105.330078 92.553581 5777.418945 94.031883 2130.728027 95.08532 1990.877686 100.076851 2300.886475 100.238274 2126.433838 101.079521 2861.458252 101.55864 2161.418457 104.07093 42392.269531 105.067909 4833.546875 105.074257 30999.730469 107.993927 3264.203857 113.079567 3851.018555 117.073776 2526.654053 118.086433 8513.294922 119.090027 12744.158203 123.562767 1991.241333 130.085999 11147.759766 131.089981 22312.619141 132.832184 2100.546387 143.051697 2692.004395 145.067963 5952.222656 148.096634 46619.332031 148.170578 2204.393799 149.100388 106202.71875 150.058243 10467.145508 156.175201 3630.006104 158.964279 14933.805664 163.078537 4188.853027 164.073395 2392.266602 165.077072 9758.429688 166.095749 3164.823975 166.107285 256775.859375 167.110886 571629.5 179.073181 8545.478516 183.098007 3835.686768 188.68663 2283.268311 193.126495 3647.502441 209.084366 4518.929688 209.10347 9925.886719 209.149307 2212.031494 210.206055 2068.390625 210.22142 178764.765625 210.242355 4127.57373 218.240601 2873.939209 227.053879 3772.075439 227.090469 4774.143555 227.113892 825111.125 227.136795 421151.5 227.160446 8085.555176 227.189758 3548.648682 227.212585 5699.90918 227.247635 62528.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016353512 PEPMASS=150.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@@H](O)CO INCHI=InChI=1S/C6H15NO3/c8-3-1-2-7-4-6(10)5-9/h6-10H,1-5H2/t6-/m1/s1 INCHIAUX=RLFQVJWLPCRDGO-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353512 SCANS=10485 56.05027 8893.446289 57.034359 4565.199219 58.063301 3654.919434 58.06599 52696.328125 58.995739 3832.630615 63.685398 2010.264648 63.967129 2116.981201 67.055054 3271.721924 68.050232 3568.726318 70.065849 87754.609375 72.081482 5357.0 74.06073 5239.85791 75.044617 6916.13623 76.076286 18801.132812 84.081367 33340.117188 86.060654 10142.900391 86.990463 8450.133789 88.064728 3048.488525 88.076233 421645.5625 90.055763 5830.368652 90.306183 2580.469971 92.070831 4354.406738 92.552368 3259.278564 94.065727 13282.326172 96.081169 58250.558594 102.037354 6010.82373 102.091667 58461.753906 104.053093 29820.535156 104.070923 48826.457031 104.556831 2386.746826 105.000816 13453.80957 105.070236 4870.710938 114.091553 399923.5625 116.070999 4681.65625 120.081177 3239.101074 132.047638 6158.625977 132.101883 1243201.0 132.122086 6638.564453 150.058182 33611.554688 150.073257 9253.21875 150.079544 20849.697266 150.087204 52557.417969 150.092194 35299.726562 150.112366 7834520.0 150.132187 52290.34375 150.137329 58595.046875 150.14476 21150.273438 150.151566 7261.443359 150.159485 11871.145508 END IONS BEGIN IONS TITLE=CCMSLIB00016353513 PEPMASS=150.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@@H](O)CO INCHI=InChI=1S/C6H15NO3/c8-3-1-2-7-4-6(10)5-9/h6-10H,1-5H2/t6-/m1/s1 INCHIAUX=RLFQVJWLPCRDGO-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353513 SCANS=10486 54.1931 1693.674561 56.050289 2863.775879 56.863251 1367.680298 57.03442 1772.60144 57.60413 1758.541992 58.065979 15538.168945 58.995781 5024.102539 60.0452 26815.287109 61.008251 3113.435791 61.011452 81915.335938 65.131073 2193.317871 70.065887 21886.568359 72.045059 36055.976562 73.029099 3047.652832 74.006592 17947.494141 74.060783 1945.961792 76.07637 5467.454102 77.006157 9020.397461 78.237007 1871.417358 84.081123 10702.766602 86.060493 2375.687012 88.022339 2138.041748 88.076248 103913.53125 88.081879 2934.185547 90.055473 212134.75 91.054741 6661.128906 92.549461 5629.968262 92.554817 3866.39209 94.065773 5942.808594 96.08139 15505.736328 101.029762 9238.350586 101.042183 3013.230225 102.037537 332847.34375 102.091614 15130.428711 103.021568 46379.53125 104.053223 7260.004883 104.071129 13140.618164 105.000816 6841.628418 105.070229 7748.623047 114.037422 50027.46875 114.045464 2554.606689 114.083366 3568.693115 114.091537 103754.671875 115.021461 4592.046387 120.047813 6065.773926 120.080307 3111.734375 132.047729 356746.96875 132.101837 316304.3125 133.031738 13282.012695 150.058273 355350.9375 150.078384 14449.416992 150.112335 1981620.75 150.131943 6612.920898 150.137497 12381.030273 150.144775 5157.55127 END IONS BEGIN IONS TITLE=CCMSLIB00016353514 PEPMASS=150.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@@H](O)CO INCHI=InChI=1S/C6H15NO3/c8-3-1-2-7-4-6(10)5-9/h6-10H,1-5H2/t6-/m1/s1 INCHIAUX=RLFQVJWLPCRDGO-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:4991 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353514 SCANS=10487 51.087639 1169.955688 55.818138 1159.401611 55.922359 1526.388428 56.81081 1286.182007 58.065861 2548.243896 58.995529 2043.567627 61.011341 1734.761719 66.961884 1410.808838 75.02697 2446.110352 79.292389 1437.795654 88.076088 5576.571289 90.055351 3988.677002 91.054741 19502.306641 92.551567 2081.722168 101.042252 16418.935547 102.03759 6027.344727 104.05349 9732.791992 105.070221 49877.152344 109.093033 1958.115234 114.091476 5022.116699 119.052727 5187.717285 119.085831 5577.533203 120.081009 3706.03833 132.047836 9579.381836 132.101852 17044.146484 133.051193 3631.592529 133.101349 2524.489746 150.038162 3807.19458 150.059265 14234.595703 150.067764 7265.773926 150.077393 205709.65625 150.091766 15766.943359 150.1035 5436.155273 150.112473 116032.328125 150.127594 69665.117188 150.137268 1538.167236 END IONS BEGIN IONS TITLE=CCMSLIB00016353515 PEPMASS=172.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNC[C@@H](O)CO INCHI=InChI=1S/C6H15NO3/c8-3-1-2-7-4-6(10)5-9/h6-10H,1-5H2/t6-/m1/s1 INCHIAUX=RLFQVJWLPCRDGO-ZCFIWIBFSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353515 SCANS=10488 50.1703 1531.329712 51.602341 1824.961304 52.901321 1791.653931 54.60191 1713.438599 64.366463 1819.157715 65.112953 1692.974487 68.469566 2026.988525 70.979591 1786.940308 84.076248 5396.317871 84.081383 150948.59375 85.079109 12902.25293 85.084663 217305.8125 90.278084 1875.229492 114.091423 20316.197266 130.078201 1586.227051 130.086258 124308.796875 131.089767 317599.34375 131.116959 2464.865967 154.102371 2506.167969 172.037247 3805.93042 172.046036 4120.98877 172.054703 6258.522461 172.063522 25078.429688 172.06958 19894.597656 172.094208 3217008.25 172.118698 14403.678711 172.125259 21289.816406 172.133575 10368.847656 172.143494 10361.209961 172.169006 4664.975098 172.205261 7935.481445 176.088089 2169.842529 END IONS BEGIN IONS TITLE=CCMSLIB00016353516 PEPMASS=163.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C7H18N2O2/c8-3-1-2-4-9-5-7(11)6-10/h7,9-11H,1-6,8H2/t7-/m1/s1 INCHIAUX=XAPUXHBSLKULJQ-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353516 SCANS=10489 60.971649 23806.107422 72.081497 14686079.0 72.089752 106479.710938 81.302437 28917.386719 84.081337 540627.5625 87.001038 28303.085938 92.071167 353503.625 92.552391 95156.671875 98.096977 74517.429688 110.096672 654114.75 128.10701 1028298.25 128.172607 34992.511719 146.093491 110865.59375 146.117416 15169144.0 163.143875 5196462.5 171.809067 34079.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016353517 PEPMASS=163.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC[C@@H](O)CO INCHI=InChI=1S/C7H18N2O2/c8-3-1-2-4-9-5-7(11)6-10/h7,9-11H,1-6,8H2/t7-/m1/s1 INCHIAUX=XAPUXHBSLKULJQ-SSDOTTSWSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353517 SCANS=10490 57.070728 26671.599609 59.061169 30310.892578 60.045101 11971.300781 71.061073 71929.273438 72.045143 33742.40625 72.081497 102609.765625 87.092247 77966.0625 89.071503 731841.5 92.549118 9872.375977 101.10775 91934.921875 105.019577 7352.427734 107.08181 3255508.5 107.096626 18686.070312 123.183273 7352.307617 127.12323 13256.308594 131.049103 18907.359375 145.034119 14898.015625 145.133514 56938.335938 146.037949 131424.65625 163.064484 66588.671875 163.115402 31041.804688 163.121841 10759.414062 163.143906 3541696.25 163.172043 23924.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016353518 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-2-3-15-6-8(9(13)14)10-4-7(12)5-11/h2,7-8,10-12H,1,3-6H2,(H,13,14)/t7-,8+/m1/s1 INCHIAUX=CDYJTGMOYTVZSJ-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353518 SCANS=10491 52.584991 5029.54541 53.417419 5386.244629 58.996109 7714.681641 62.98278 5866.290039 71.95401 6269.201172 71.98304 15173.928711 73.011353 1564985.0 73.574013 5543.106445 74.060707 9357.564453 76.022217 13283.780273 86.006447 18375.695312 86.015266 15047.34082 86.990532 24205.519531 89.320427 5752.922852 90.977127 24494.837891 92.071068 152050.9375 92.552383 29512.886719 97.243233 6958.498047 99.026703 21558.515625 100.022034 12667.459961 102.780144 6022.03418 103.605789 6745.512207 104.070969 22255.607422 104.992523 33858.246094 112.021797 7507.770508 114.055069 15522.276367 130.032013 28048.464844 136.948257 6545.639648 144.065292 10149.849609 145.008133 32767.392578 145.012695 28896.970703 145.031647 4876132.5 145.050751 21275.556641 145.055466 31417.646484 145.062256 11156.251953 148.030609 6494.958008 148.042465 214602.921875 148.605194 6296.822754 150.058075 8865.004883 162.063812 8268.912109 162.075348 44553.242188 174.049896 444332.90625 189.070923 7031.783691 190.089523 84861.710938 194.047821 80513.015625 218.084106 12882.326172 221.973648 6961.17627 230.176865 7161.192871 236.094711 1332458.5 236.135178 42218.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016353519 PEPMASS=258.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Glyceraldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC[C@@H](O)CO)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-2-3-15-6-8(9(13)14)10-4-7(12)5-11/h2,7-8,10-12H,1,3-6H2,(H,13,14)/t7-,8+/m1/s1 INCHIAUX=CDYJTGMOYTVZSJ-SFYZADRCSA-N PUBMED=Glyceraldehyde_Amine_batch5_P5_B10.mzML:scan:1379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353519 SCANS=10492 54.21307 7160.680176 60.76815 8955.285156 64.518227 12609.277344 70.405083 9105.141602 71.982788 129370.640625 86.015388 285414.71875 90.977226 63623.679688 92.549026 14592.161133 92.553963 11246.900391 95.010773 76185.226562 114.052887 91120.601562 139.018524 85586.03125 157.177887 13171.345703 166.984879 15179.635742 167.013519 2358001.5 172.040039 124429.445312 184.057571 23085.458984 191.364014 9829.259766 211.966156 10624.713867 240.065598 44780.90625 245.627258 9093.077148 258.020203 37717.464844 258.031525 26407.496094 258.07666 5211275.0 258.121674 29066.640625 258.133118 39811.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016353520 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2/c1-10(2,9(12)13)11-8-6-4-3-5-7-8/h8,11H,3-7H2,1-2H3,(H,12,13) INCHIAUX=CTVIWLLGUFGSLY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353520 SCANS=10493 55.055012 10436.864258 58.06583 1724.160767 58.310951 1566.078979 69.033997 7063.068359 72.081383 11209.617188 78.3433 1920.255859 78.75563 1952.758667 83.086113 70085.992188 83.091103 2994.114746 85.227753 1835.532104 86.060608 97503.539062 87.039108 2332.873779 87.044594 110400.210938 87.04895 1744.033813 87.050056 2704.587891 87.05574 3397.973389 92.55027 4296.081055 93.688423 1907.408691 100.112473 18489.894531 102.091667 10367.694336 102.235222 1690.375977 103.123047 3088.691162 104.016663 3547.393555 104.070923 137679.3125 104.078133 3964.390137 104.081306 3307.582275 114.091461 5176.691895 115.09494 7312.689941 124.00206 1917.325562 126.127563 3944.828369 127.131012 4101.265625 141.101562 3558.365967 143.154602 4682.95166 145.06517 7218.405273 145.133972 2607.294189 147.137772 4241.157715 147.149063 71090.710938 147.160873 3645.174072 148.084534 9358.87207 158.048874 2021.615479 169.066742 10826.297852 186.093414 8755.978516 186.113342 8444.045898 186.135925 27211.298828 186.148682 1206995.25 186.165909 55684.769531 186.175888 4364.990723 186.183502 6351.875977 186.19574 2479.772217 186.203476 6033.081055 186.221039 13213.96582 195.95993 1858.945801 END IONS BEGIN IONS TITLE=CCMSLIB00016353521 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2/c1-10(2,9(12)13)11-8-6-4-3-5-7-8/h8,11H,3-7H2,1-2H3,(H,12,13) INCHIAUX=CTVIWLLGUFGSLY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353521 SCANS=10494 55.05508 9779.490234 58.065849 1973.896729 69.033943 3478.991699 72.081543 12467.655273 72.252312 1825.314819 74.105461 1556.362061 83.081444 3724.858154 83.086121 60187.824219 84.081169 4116.515625 85.084488 2651.04126 86.060593 79343.59375 86.077606 3814.503418 87.044601 96095.8125 87.055817 3126.108643 92.552773 8756.998047 100.11248 11662.369141 102.091751 26637.865234 103.12323 2145.875732 104.016663 2816.516846 104.070953 100911.945312 104.078003 4656.965332 104.087433 2321.007812 104.126534 3283.809326 106.068817 2271.494385 114.091476 2602.867432 115.086777 2203.806641 115.094749 4047.7146 115.122833 4351.847168 116.126511 2523.77832 127.131264 3414.347656 127.75592 1887.267822 135.142914 1823.066895 141.101715 2986.426514 143.154099 5239.154297 147.149063 153757.203125 148.084335 3486.458496 148.152435 3493.473633 158.047928 3561.071045 163.008163 2096.241943 186.093552 5795.570801 186.113586 7872.661621 186.135818 23851.224609 186.148651 1000530.8125 186.164536 44177.804688 186.204056 8134.307129 186.221054 13272.217773 201.521851 2230.749512 END IONS BEGIN IONS TITLE=CCMSLIB00016353522 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC1CCCCC1)C(=O)O INCHI=InChI=1S/C10H19NO2/c1-10(2,9(12)13)11-8-6-4-3-5-7-8/h8,11H,3-7H2,1-2H3,(H,12,13) INCHIAUX=CTVIWLLGUFGSLY-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353522 SCANS=10495 53.453892 1437.704834 55.052959 1488.542114 55.055019 10157.709961 56.05817 2084.158203 58.065762 2438.695557 69.034081 5481.274902 72.081383 5325.287598 73.084763 2034.59729 83.08609 64481.964844 83.091118 3430.953613 86.060593 86911.421875 86.064987 1393.844482 87.044563 108170.765625 87.050148 2716.700439 91.044403 2306.361572 92.552628 3528.165039 100.112343 12679.797852 104.016891 3771.610352 104.0709 124248.546875 104.078033 4402.306641 114.016113 4642.770996 114.09153 16603.529297 114.108917 3831.868652 115.094879 24911.544922 116.127007 2525.285889 126.127739 5728.066895 127.019508 1838.913696 127.131149 12519.761719 127.166 1878.164062 128.107101 2305.666016 141.102295 4090.625488 141.138641 1869.888794 145.065231 3692.630615 145.133347 5027.230957 147.148804 13651.780273 169.066498 28825.064453 186.094543 16014.890625 186.113571 6498.298828 186.122452 7392.307617 186.134659 23258.521484 186.148819 1125845.875 186.167618 179675.96875 186.183548 7327.356934 186.203934 8515.851562 186.220612 16174.546875 187.386551 2070.561035 END IONS BEGIN IONS TITLE=CCMSLIB00016353523 PEPMASS=212.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC2CCCCC2)CCCC1 INCHI=InChI=1S/C12H21NO2/c14-11(15)12(8-4-5-9-12)13-10-6-2-1-3-7-10/h10,13H,1-9H2,(H,14,15) INCHIAUX=AWCZWPYORASLDG-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353523 SCANS=10496 55.054958 16547.888672 55.562881 5095.152344 61.132771 5412.983398 62.330139 5423.161621 80.559669 5502.078125 83.08609 152731.171875 83.091003 7644.432617 84.081337 561352.6875 84.088699 9814.427734 92.549667 12739.744141 92.554718 10025.274414 96.068466 21893.925781 130.086212 720592.9375 138.817017 6158.362793 166.158859 96248.484375 176.266785 6709.538086 179.203934 7328.550781 212.141342 58582.503906 212.164139 1678036.75 212.218948 10751.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016353524 PEPMASS=212.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NC2CCCCC2)CCCC1 INCHI=InChI=1S/C12H21NO2/c14-11(15)12(8-4-5-9-12)13-10-6-2-1-3-7-10/h10,13H,1-9H2,(H,14,15) INCHIAUX=AWCZWPYORASLDG-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353524 SCANS=10497 50.704159 12908.418945 55.055099 86787.96875 74.303917 16221.238281 75.026863 18670.544922 75.628616 16732.226562 76.030029 22861.273438 77.022774 15462.077148 77.979103 15331.474609 83.086113 733041.25 84.081367 2323491.75 89.993011 15379.422852 92.550293 29718.466797 104.285858 18783.451172 126.016197 44583.257812 130.086243 3053036.25 135.193588 17230.957031 154.047058 307298.71875 166.158966 473520.34375 171.073761 192476.6875 212.164215 6977714.5 212.21785 40995.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016353525 PEPMASS=160.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNC1CCCCC1 INCHI=InChI=1S/C8H17NS/c10-7-6-9-8-4-2-1-3-5-8/h8-10H,1-7H2 INCHIAUX=HQMCMJWBJSSFFS-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353525 SCANS=10498 55.052662 845260.6875 55.055092 7648195.0 55.911991 614314.5 56.050499 581055.5625 61.008411 913840.375 61.01149 26408124.0 78.033577 1361305.75 78.037857 21363784.0 79.527931 594296.1875 83.086128 62447848.0 83.090408 996864.0 92.550636 3408960.0 100.112473 58359720.0 100.117577 939760.625 100.119324 1509518.375 102.341507 604162.0 110.726601 717579.9375 118.626747 617155.25 124.16758 647465.0 126.127838 1521423.5 136.541977 624008.8125 143.088882 5388888.0 154.929153 707772.5625 160.079834 879693.625 160.087936 2341704.0 160.115311 337285696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353526 PEPMASS=204.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NC1CCCCC1 INCHI=InChI=1S/C9H17NO2S/c11-9(12)8(6-13)10-7-4-2-1-3-5-7/h7-8,10,13H,1-6H2,(H,11,12) INCHIAUX=HIXDNSSPKFYZIW-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353526 SCANS=10499 52.750999 41624.800781 55.055111 356815.4375 56.20237 45040.039062 56.863071 51412.753906 57.35363 48857.195312 58.995819 60425.132812 62.90316 50737.859375 68.831909 57387.175781 74.087273 47663.199219 76.022301 306491.34375 82.731178 52622.066406 83.086128 2720494.75 83.091232 95851.257812 86.99044 308297.875 91.616028 47932.554688 100.11264 114615.945312 105.00074 1193989.75 106.332657 50054.203125 122.027153 6732471.5 122.034561 140399.59375 158.099701 100274.726562 187.078903 147868.8125 200.083496 57087.597656 204.105118 9249801.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353527 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC1CCCCC1 INCHI=InChI=1S/C9H20N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8,10H2 INCHIAUX=ITZPOSYADVYECJ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353527 SCANS=10500 52.953362 9651.769531 55.055099 77052.640625 56.050308 16793.904297 58.065941 145997.15625 66.937469 9558.545898 75.056053 16465.369141 75.092339 1493178.0 76.07634 22302.742188 81.070503 49778.539062 83.086067 539216.0 83.091171 16781.021484 87.681534 10002.089844 90.872818 10157.665039 92.550957 16746.492188 98.096809 226173.1875 113.107361 16683.007812 115.123154 2187838.75 120.017708 10328.101562 157.087769 37977.363281 157.134262 154742.078125 157.140915 15304.770508 157.169754 3191964.25 158.153641 184342.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016353528 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC1CCCCC1 INCHI=InChI=1S/C9H20N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8,10H2 INCHIAUX=ITZPOSYADVYECJ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353528 SCANS=10501 50.08567 29244.242188 55.055119 34818.300781 58.065971 238311.75 58.436871 25871.785156 75.092239 42322.164062 83.086143 162105.5 92.550003 98515.976562 100.112289 44091.625 112.112343 65821.53125 128.779007 30140.4375 140.131973 64208.6875 140.143173 2182457.0 140.15448 48342.007812 157.169724 4192285.75 161.440628 36946.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016353529 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC1CCCCC1 INCHI=InChI=1S/C9H20N2/c10-7-4-8-11-9-5-2-1-3-6-9/h9,11H,1-8,10H2 INCHIAUX=ITZPOSYADVYECJ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353529 SCANS=10502 50.894749 7924.566406 55.055248 33580.28125 58.065979 287028.96875 59.682201 7676.40625 60.105881 8481.493164 67.894737 11054.660156 72.081573 11554.5625 75.092339 34234.980469 83.086166 149354.859375 92.551666 36540.929688 93.21003 8679.703125 100.112083 47561.582031 112.112373 78228.796875 140.143234 2410500.5 155.600555 8781.041992 157.1698 4726252.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353530 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CCCCC1)C(=O)O)NC INCHI=InChI=1S/C14H28N4O2/c1-15-14(16-2)17-10-6-9-12(13(19)20)18-11-7-4-3-5-8-11/h11-12,18H,3-10H2,1-2H3,(H,19,20)(H2,15,16,17)/t12-/m0/s1 INCHIAUX=CHHGOYKUDCVFBW-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353530 SCANS=10503 50.2108 13578.325195 51.735161 12108.642578 59.770149 12576.251953 59.784119 12967.874023 72.045013 138346.9375 72.081573 92337.03125 92.552109 77210.015625 100.634666 14581.355469 102.653267 19088.53125 114.075127 30564.53125 114.091553 5301011.0 126.127693 36456.121094 129.59584 17067.5625 131.118332 41132.804688 154.516357 15350.631836 155.117737 278362.8125 160.11528 46148.242188 170.190094 34646.203125 172.143463 21416.582031 174.130341 17207.792969 177.806335 17365.507812 186.130829 60291.832031 197.855606 16404.361328 218.85527 16903.738281 253.326096 20238.105469 262.500061 17627.138672 285.227966 6332458.5 285.293945 42073.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016353531 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CCCCC1)C(=O)O)NC INCHI=InChI=1S/C14H28N4O2/c1-15-14(16-2)17-10-6-9-12(13(19)20)18-11-7-4-3-5-8-11/h11-12,18H,3-10H2,1-2H3,(H,19,20)(H2,15,16,17)/t12-/m0/s1 INCHIAUX=CHHGOYKUDCVFBW-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353531 SCANS=10504 57.07085 2248.436035 60.418701 1719.293823 67.316757 1762.877441 71.086273 2586.018799 71.306259 2539.957031 72.045158 14439.160156 72.081413 12531.591797 79.466751 2426.039062 114.091553 701877.875 131.117783 5254.98584 142.158737 15704.473633 152.081284 3180.172363 155.117645 43296.683594 159.172043 3731.39917 159.185364 79804.3125 172.144623 4271.87207 285.16217 6262.708008 285.228027 835568.75 285.294281 3251.931885 285.325806 55375.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016353532 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC1CCCCC1)C(=O)O)NC INCHI=InChI=1S/C14H28N4O2/c1-15-14(16-2)17-10-6-9-12(13(19)20)18-11-7-4-3-5-8-11/h11-12,18H,3-10H2,1-2H3,(H,19,20)(H2,15,16,17)/t12-/m0/s1 INCHIAUX=CHHGOYKUDCVFBW-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353532 SCANS=10505 55.055241 10704.026367 59.93082 10804.191406 64.730103 11105.151367 70.062202 19627.09375 70.065842 332334.6875 71.061028 54522.5 71.306236 18949.140625 72.08152 336060.28125 80.521339 11399.81543 83.086082 55862.621094 88.087479 1068458.5 88.092339 16082.21875 92.550056 46520.4375 97.076576 74832.664062 98.06041 24878.138672 100.112343 85883.078125 101.04892 14134.054688 112.087669 18276.925781 113.071213 124457.546875 114.102623 31262.490234 115.086777 241853.140625 115.110832 15187.825195 116.070801 564893.5 124.075287 14200.80957 140.118103 70136.71875 141.065842 13592.879883 141.102127 163830.6875 142.133789 276630.53125 152.143295 81748.476562 154.158905 1303760.875 154.168457 20259.109375 154.172379 23178.076172 158.092773 97828.96875 158.128662 1567605.0 168.112579 29708.199219 179.15419 25644.369141 180.138489 25413.136719 186.123245 115541.554688 195.148804 31208.166016 196.180618 424764.6875 197.164764 443997.3125 198.148712 1720861.875 203.15062 19386.566406 215.17421 18099.15625 239.22049 16909.978516 240.146957 27114.236328 240.170242 369572.25 240.206116 17528.851562 241.237778 126383.445312 267.217499 76444.390625 285.162567 59437.914062 285.175262 41634.660156 285.228088 8202854.5 285.280579 48541.152344 285.293488 66125.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016353533 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CCCCC1 INCHI=InChI=1S/C14H28N4O2/c1-16-14(17-10-6-9-12(15)13(19)20)18(2)11-7-4-3-5-8-11/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,19,20)/t12-/m0/s1 INCHIAUX=USVKNDHEZHEBGL-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353533 SCANS=10506 50.2108 13578.325195 51.735161 12108.642578 59.770149 12576.251953 59.784119 12967.874023 72.045013 138346.9375 72.081573 92337.03125 92.552109 77210.015625 100.634666 14581.355469 102.653267 19088.53125 114.075127 30564.53125 114.091553 5301011.0 126.127693 36456.121094 129.59584 17067.5625 131.118332 41132.804688 154.516357 15350.631836 155.117737 278362.8125 160.11528 46148.242188 170.190094 34646.203125 172.143463 21416.582031 174.130341 17207.792969 177.806335 17365.507812 186.130829 60291.832031 197.855606 16404.361328 218.85527 16903.738281 253.326096 20238.105469 262.500061 17627.138672 285.227966 6332458.5 285.293945 42073.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016353534 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CCCCC1 INCHI=InChI=1S/C14H28N4O2/c1-16-14(17-10-6-9-12(15)13(19)20)18(2)11-7-4-3-5-8-11/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,19,20)/t12-/m0/s1 INCHIAUX=USVKNDHEZHEBGL-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353534 SCANS=10507 57.07085 2248.436035 60.418701 1719.293823 67.316757 1762.877441 71.086273 2586.018799 71.306259 2539.957031 72.045158 14439.160156 72.081413 12531.591797 79.466751 2426.039062 114.091553 701877.875 131.117783 5254.98584 142.158737 15704.473633 152.081284 3180.172363 155.117645 43296.683594 159.172043 3731.39917 159.185364 79804.3125 172.144623 4271.87207 285.16217 6262.708008 285.228027 835568.75 285.294281 3251.931885 285.325806 55375.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016353535 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Cyclohexanone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C1CCCCC1 INCHI=InChI=1S/C14H28N4O2/c1-16-14(17-10-6-9-12(15)13(19)20)18(2)11-7-4-3-5-8-11/h11-12H,3-10,15H2,1-2H3,(H,16,17)(H,19,20)/t12-/m0/s1 INCHIAUX=USVKNDHEZHEBGL-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353535 SCANS=10508 55.055241 10704.026367 59.93082 10804.191406 64.730103 11105.151367 70.062202 19627.09375 70.065842 332334.6875 71.061028 54522.5 71.306236 18949.140625 72.08152 336060.28125 80.521339 11399.81543 83.086082 55862.621094 88.087479 1068458.5 88.092339 16082.21875 92.550056 46520.4375 97.076576 74832.664062 98.06041 24878.138672 100.112343 85883.078125 101.04892 14134.054688 112.087669 18276.925781 113.071213 124457.546875 114.102623 31262.490234 115.086777 241853.140625 115.110832 15187.825195 116.070801 564893.5 124.075287 14200.80957 140.118103 70136.71875 141.065842 13592.879883 141.102127 163830.6875 142.133789 276630.53125 152.143295 81748.476562 154.158905 1303760.875 154.168457 20259.109375 154.172379 23178.076172 158.092773 97828.96875 158.128662 1567605.0 168.112579 29708.199219 179.15419 25644.369141 180.138489 25413.136719 186.123245 115541.554688 195.148804 31208.166016 196.180618 424764.6875 197.164764 443997.3125 198.148712 1720861.875 203.15062 19386.566406 215.17421 18099.15625 239.22049 16909.978516 240.146957 27114.236328 240.170242 369572.25 240.206116 17528.851562 241.237778 126383.445312 267.217499 76444.390625 285.162567 59437.914062 285.175262 41634.660156 285.228088 8202854.5 285.280579 48541.152344 285.293488 66125.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016353536 PEPMASS=333.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC1CCCCC1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H24N2O5S/c17-12(16-11(8-22)14(20)21)7-6-10(13(18)19)15-9-4-2-1-3-5-9/h9-11,15,22H,1-8H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JOHWHOZQFTZDQL-QWRGUYRKSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353536 SCANS=10509 68.829529 2194.750488 69.376373 1713.542358 76.32486 2289.040527 83.086166 2051.224854 84.044891 7950.125488 94.804771 2011.20166 102.054977 8847.40918 102.061157 2105.957275 107.967484 2133.804932 122.027023 25722.986328 132.794403 2219.061768 154.158112 2571.489258 166.122452 3311.797119 184.133194 62427.609375 187.053131 3338.330811 195.736847 2515.603271 204.105164 14776.713867 215.047897 7297.773438 233.058701 36520.515625 286.174286 2187.130615 315.135742 17475.041016 333.107025 3297.666992 333.14682 73934.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353537 PEPMASS=333.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC1CCCCC1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H24N2O5S/c17-12(16-11(8-22)14(20)21)7-6-10(13(18)19)15-9-4-2-1-3-5-9/h9-11,15,22H,1-8H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JOHWHOZQFTZDQL-QWRGUYRKSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353537 SCANS=10510 58.995998 2469.708252 76.022141 12090.073242 76.026077 2315.293701 82.089272 2723.19043 83.085968 18103.855469 83.285713 2731.258789 83.701202 2681.846924 84.039886 3345.723389 84.044983 81442.53125 86.015457 5396.435547 86.990692 3943.127441 92.549026 6640.209473 92.555023 4373.771973 94.773933 2774.467773 100.11248 5737.663086 100.824432 2393.494629 102.055298 7137.367188 105.000847 16826.628906 119.985527 16893.5625 120.988731 5711.483887 121.01313 2832.729248 121.98114 4015.011475 122.027138 177204.828125 130.04985 411151.65625 142.032089 47860.703125 148.060104 4671.369629 166.122528 64298.542969 170.012115 2623.403564 170.026688 6430.186035 188.037506 128213.234375 205.06366 3226.720459 206.022003 58000.066406 207.025192 128506.359375 208.017288 34005.171875 212.107025 3944.500977 212.127762 149840.546875 216.03273 13069.857422 216.848816 3424.869141 230.138428 19864.859375 233.059906 4187.596191 234.024261 4460.337891 234.042648 252005.28125 251.069153 51569.398438 287.109833 4299.350586 287.141846 104124.882812 315.136169 4496.497559 333.147278 845772.25 333.231018 7781.400879 END IONS BEGIN IONS TITLE=CCMSLIB00016353538 PEPMASS=355.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC1CCCCC1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C14H24N2O5S/c17-12(16-11(8-22)14(20)21)7-6-10(13(18)19)15-9-4-2-1-3-5-9/h9-11,15,22H,1-8H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 INCHIAUX=JOHWHOZQFTZDQL-QWRGUYRKSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353538 SCANS=10511 52.166111 2326.188477 53.672371 2001.942383 58.2551 1890.696899 58.76123 1810.75708 62.25317 1831.227417 66.731354 2432.218506 77.083748 1917.326416 77.088379 2297.273926 81.319893 2250.692627 86.337761 2130.093994 89.11747 2225.0896 92.548698 2888.31665 92.553864 5534.746582 99.351578 2055.165771 130.049683 6464.996582 144.008835 55557.082031 152.031708 7774.02002 152.178802 2315.123535 190.121155 5888.564453 203.013641 2249.359131 206.115021 14219.899414 210.01976 9042.25293 212.036072 4547.108398 221.001068 2338.548828 228.029556 18836.751953 230.119019 2403.880859 232.983612 2372.286377 233.809952 2637.383545 234.10965 215779.5 238.015198 3901.698975 252.120087 34190.492188 256.024231 51705.441406 256.510254 2605.44458 273.0513 5360.621582 275.155548 7385.370605 293.133575 8627.96875 314.181946 5184.11084 319.107269 2979.596436 321.141754 6040.416504 337.118469 33593.632812 355.12915 716790.0625 355.279053 4930.674316 END IONS BEGIN IONS TITLE=CCMSLIB00016353539 PEPMASS=262.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC1CCCCC1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C12H23NO5/c14-6-9(11(17)12(18)10(16)7-15)13-8-4-2-1-3-5-8/h6,8-13,15-18H,1-5,7H2/t9-,10+,11+,12+/m0/s1 INCHIAUX=YYBREJBKTBNTCL-IRCOFANPSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353539 SCANS=10512 54.004101 7033.324219 55.055401 19245.886719 56.484638 8004.952148 60.045219 63343.472656 61.03809 11014.668945 61.065651 7031.137207 72.045067 112450.804688 72.081703 25006.746094 80.198067 8029.583984 83.086014 129984.054688 84.045013 63325.523438 85.029266 33509.820312 87.818489 7981.300781 90.037903 14188.532227 92.551613 15444.182617 96.045197 18632.330078 97.028877 13255.858398 98.060883 21799.232422 102.055649 16564.763672 104.63343 7435.557617 114.05555 23246.152344 114.091667 158959.296875 114.099289 14387.083984 115.039543 11283.047852 115.094963 142697.28125 116.072731 8738.697266 126.054993 97615.320312 127.039307 31744.126953 131.117905 441183.46875 131.127914 16521.589844 132.12146 424664.5625 142.123108 26399.796875 144.06546 245565.109375 144.076187 14333.514648 145.0495 16428.673828 154.122787 62814.277344 162.062149 13280.34082 162.064713 8801.413086 162.075897 497345.96875 162.089737 15599.294922 178.122681 15109.788086 220.715408 8635.358398 226.143311 92417.140625 244.102463 35753.761719 244.154053 4761536.5 262.134888 18927.462891 262.143097 24501.677734 262.164459 1380936.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353540 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC1CCCCC1 INCHI=InChI=1S/C10H19NO2S/c12-10(13)9(6-7-14)11-8-4-2-1-3-5-8/h8-9,11,14H,1-7H2,(H,12,13)/t9-/m0/s1 INCHIAUX=SVLHGWBSMXYLPN-VIFPVBQESA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353540 SCANS=10513 54.53447 206772.75 55.055092 2161235.5 55.75869 201287.125 56.050308 889531.4375 71.63253 202702.203125 73.011543 419083.65625 80.812401 253887.625 83.086098 14908959.0 83.091179 542559.0625 90.037697 38251820.0 92.550102 450612.5 92.555061 339497.75 102.055298 458995.78125 118.032288 16575330.0 119.016586 674236.8125 121.312553 256842.46875 122.099258 236093.765625 129.073578 309250.71875 133.556747 225771.75 136.042572 44186436.0 144.991257 231922.375 172.115112 5355530.0 193.879959 235860.046875 218.078674 411639.375 218.120621 84979776.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353541 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC1CCCCC1 INCHI=InChI=1S/C10H19NO2S/c12-10(13)9(6-7-14)11-8-4-2-1-3-5-8/h8-9,11,14H,1-7H2,(H,12,13)/t9-/m0/s1 INCHIAUX=SVLHGWBSMXYLPN-VIFPVBQESA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353541 SCANS=10514 55.055111 855790.6875 56.050228 618151.375 56.248058 165790.9375 57.564678 137313.359375 60.094818 145383.234375 65.521637 137469.421875 73.011322 233902.0625 80.00238 141836.875 83.086128 6944206.5 88.390663 229909.734375 90.03772 17725510.0 90.042259 194831.140625 92.548943 323143.0 92.554764 306774.1875 105.000893 285978.03125 106.571404 190986.234375 118.032318 7882199.5 119.016167 474809.5 127.961693 145467.734375 136.042572 21385516.0 144.232529 159645.53125 172.115143 2104314.0 191.454895 173320.296875 218.076935 256868.609375 218.120667 43217608.0 220.094925 192293.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016353542 PEPMASS=240.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NC1CCCCC1 INCHI=InChI=1S/C10H19NO2S/c12-10(13)9(6-7-14)11-8-4-2-1-3-5-8/h8-9,11,14H,1-7H2,(H,12,13)/t9-/m0/s1 INCHIAUX=SVLHGWBSMXYLPN-VIFPVBQESA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353542 SCANS=10515 51.998508 1921.55481 53.16114 1490.020874 53.89661 1715.068237 55.055611 2214.630615 58.065979 5120.518066 59.069481 1743.050537 60.062408 2572.816406 68.10157 2314.478271 80.301323 1913.559814 83.086441 2912.862061 92.551064 6468.879395 112.112396 16521.535156 113.107933 4285.209473 113.115677 9127.657227 120.429237 2331.690186 123.210762 1853.9104 126.127823 7065.84082 140.143219 307529.3125 141.146713 424393.75 153.022873 1870.849609 222.092255 8095.87793 222.158768 3663.241455 240.102631 59064.480469 240.173401 4123.341797 240.200424 6982.475586 240.208817 3236.419434 240.251099 924899.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353543 PEPMASS=115.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC1CCCCC1 INCHI=InChI=1S/C6H14N2/c7-8-6-4-2-1-3-5-6/h6,8H,1-5,7H2 INCHIAUX=LHQRDAIAWDPZGH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353543 SCANS=10516 51.12418 6417.248047 54.03149 5707.807129 55.055092 157251.1875 59.061081 8838.826172 59.097919 5546.553711 60.359951 6031.373047 67.405411 5779.318848 68.545792 6554.929688 70.681107 6399.874512 76.001503 5708.820801 78.77317 6887.852051 83.082336 19713.835938 83.08609 976233.9375 92.550163 26684.490234 98.096786 32079.859375 98.967659 5925.516113 107.678574 6124.344727 115.116852 17486.810547 115.123138 937236.1875 127.793228 7171.484863 END IONS BEGIN IONS TITLE=CCMSLIB00016353544 PEPMASS=115.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC1CCCCC1 INCHI=InChI=1S/C6H14N2/c7-8-6-4-2-1-3-5-6/h6,8H,1-5,7H2 INCHIAUX=LHQRDAIAWDPZGH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353544 SCANS=10517 50.74995 15184.106445 52.954029 18542.664062 53.03931 30465.804688 55.052361 40196.609375 55.055099 1221664.25 55.057171 14080.607422 57.325771 16199.642578 58.009029 17720.019531 59.275021 15115.607422 67.156738 16790.013672 68.910744 17001.630859 69.754547 18470.457031 69.977966 17099.886719 71.937508 18935.724609 83.086113 7832561.0 83.096252 65377.03125 111.235771 18480.710938 115.123161 7482699.5 115.139664 55152.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016353545 PEPMASS=115.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC1CCCCC1 INCHI=InChI=1S/C6H14N2/c7-8-6-4-2-1-3-5-6/h6,8H,1-5,7H2 INCHIAUX=LHQRDAIAWDPZGH-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353545 SCANS=10518 51.989201 10854.208984 52.45261 10471.547852 54.00037 12423.120117 55.05233 16698.251953 55.055092 563991.6875 76.662537 13868.854492 83.086098 3598131.75 92.551819 44510.617188 100.551369 13232.419922 115.087128 14882.479492 115.09584 24253.466797 115.123154 3440295.75 123.214233 13826.550781 123.348717 13341.694336 125.491798 13388.637695 END IONS BEGIN IONS TITLE=CCMSLIB00016353546 PEPMASS=208.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCCC1 INCHI=InChI=1S/C12H21N3/c1-15(12-5-3-2-4-6-12)8-7-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MBQCFGUORGUIGE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353546 SCANS=10519 55.055241 687675.375 62.9786 415734.28125 72.34771 467243.5 75.269211 392223.09375 77.043427 444591.09375 82.636818 432768.3125 83.08625 1014964.25 92.551514 1630986.375 97.076447 29991240.0 109.068527 727183.8125 109.076248 25714594.0 109.081917 473924.78125 112.112213 6160279.5 126.102577 23543808.0 126.110107 342046.15625 128.998428 500587.4375 162.473694 513092.46875 206.164566 1118603.375 208.140137 1236998.375 208.180588 196757072.0 220.752838 503607.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353547 PEPMASS=208.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCCC1 INCHI=InChI=1S/C12H21N3/c1-15(12-5-3-2-4-6-12)8-7-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MBQCFGUORGUIGE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353547 SCANS=10520 50.751339 137475.421875 52.044941 187518.8125 55.05542 258453.484375 83.086121 518929.3125 84.226196 192986.140625 92.548973 272955.9375 92.553711 275439.21875 97.076469 13375073.0 109.06855 296746.6875 109.076317 11103142.0 109.082024 204809.3125 109.084023 245475.703125 112.112427 2271989.75 124.086357 212954.046875 126.102623 8945613.0 126.110107 108258.070312 149.165924 165838.96875 205.787064 211484.125 206.165054 711847.125 208.140121 677405.625 208.180649 99448040.0 208.212173 357428.375 208.221817 702641.1875 217.312836 206395.234375 222.905258 200815.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353548 PEPMASS=208.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCCC1 INCHI=InChI=1S/C12H21N3/c1-15(12-5-3-2-4-6-12)8-7-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MBQCFGUORGUIGE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353548 SCANS=10521 50.254711 402981.125 55.055161 411519.71875 56.81876 348100.4375 58.663509 338281.25 58.85511 369299.40625 67.631607 365030.375 80.643944 409828.03125 83.086021 1804288.25 90.504128 448618.53125 92.551437 1141528.75 97.076462 39252508.0 97.081818 378132.46875 97.085541 567455.6875 109.076302 34890796.0 109.082153 584513.3125 111.269371 522775.65625 112.112282 6781702.5 124.759399 394129.0625 126.102608 27435024.0 126.110168 328163.65625 161.138702 435803.0625 162.194122 397347.6875 206.164612 2072464.125 208.140045 1697398.25 208.180634 237011184.0 208.212006 1197094.0 208.221649 1386571.125 211.698898 432888.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016353549 PEPMASS=208.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCCC1 INCHI=InChI=1S/C12H21N3/c1-15(12-5-3-2-4-6-12)8-7-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MBQCFGUORGUIGE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:988 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353549 SCANS=10522 52.044819 169972.6875 55.055168 277969.25 79.03801 149986.640625 83.086281 617138.375 92.549011 215275.453125 92.554123 295253.65625 97.067284 185611.890625 97.076447 14740598.0 97.081841 137395.390625 97.085564 196639.515625 105.173378 133566.609375 108.004532 139719.5625 109.076279 13905638.0 109.08194 214125.78125 109.084068 167489.921875 112.112328 3104445.5 126.102623 10684862.0 126.110153 136414.28125 138.553894 132074.828125 150.71048 164955.828125 206.165054 693119.75 208.140167 588523.9375 208.180603 90364672.0 208.21225 310392.5625 208.221741 649157.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353550 PEPMASS=208.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C1CCCCC1 INCHI=InChI=1S/C12H21N3/c1-15(12-5-3-2-4-6-12)8-7-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MBQCFGUORGUIGE-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:4709 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353550 SCANS=10523 52.78825 1437.6521 75.73159 1552.588135 80.406189 1747.26123 92.552002 3591.643066 92.964653 1525.646973 97.076439 32945.484375 106.80191 1793.504517 107.049133 2874.098145 109.065308 1918.948364 109.076263 38004.886719 112.112289 6635.407715 115.643097 1638.33667 118.033463 1476.366577 126.102577 26170.429688 132.08017 2580.417969 141.561508 1704.0271 142.723251 1625.485474 150.090958 2312.552979 153.464432 1865.545044 159.786774 1963.763672 162.058823 2819.685303 164.909897 1466.672729 166.541046 1829.242676 208.133606 4126.275391 208.180801 85420.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353551 PEPMASS=252.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H21N3O2/c1-16-9-14-8-11(16)7-12(13(17)18)15-10-5-3-2-4-6-10/h8-10,12,15H,2-7H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=HVEKASALMOPMJG-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353551 SCANS=10524 71.982674 37784.71875 83.060837 104431.859375 85.018784 29145.335938 86.015388 45571.019531 92.548363 27447.205078 92.553864 50281.054688 95.060852 22864.490234 96.068626 372028.34375 97.076462 998760.125 109.076309 1183333.875 109.082253 21527.871094 110.071671 50927.09375 112.112427 86066.414062 116.634087 14061.742188 118.529343 16107.439453 121.185188 14700.011719 124.08699 685728.5 124.260078 16295.734375 125.071129 34241.480469 125.094887 411401.9375 126.10273 291450.4375 126.127289 36563.488281 141.065582 57114.097656 153.065659 401833.53125 156.10199 57490.195312 208.139877 25966.916016 208.180634 4006497.25 226.97435 15024.523438 227.061584 19035.984375 234.159897 206995.203125 252.116867 26231.451172 252.170258 5058019.5 252.242523 67051.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016353552 PEPMASS=274.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C13H21N3O2/c1-16-9-14-8-11(16)7-12(13(17)18)15-10-5-3-2-4-6-10/h8-10,12,15H,2-7H2,1H3,(H,17,18)/t12-/m0/s1 INCHIAUX=HVEKASALMOPMJG-LBPRGKRZSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353552 SCANS=10525 58.005859 2877.072021 62.99279 2934.505127 71.98278 66494.226562 85.01899 55989.351562 86.015404 166247.546875 88.079964 3014.45459 92.552094 9153.459961 99.583397 3718.404297 117.987541 8282.060547 119.057953 22168.015625 119.985542 134304.359375 119.992928 2553.561279 119.994362 4693.424805 122.094223 7036.915039 132.003159 5575.182617 134.093948 130307.640625 134.104279 4624.026367 151.301254 4172.745117 152.104614 7676.461426 163.975052 13843.076172 164.982361 8763.645508 175.047882 15061.519531 178.083618 991956.3125 179.092773 5990.835449 196.094513 7239.788574 206.021973 1072067.5 274.15213 302161.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353553 PEPMASS=174.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC1CCCCC1 INCHI=InChI=1S/C9H19NS/c1-11-8-7-10-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3 INCHIAUX=QCALQKLTWQOOJR-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353553 SCANS=10526 55.055038 53066.597656 58.35268 49786.28125 59.153568 48092.367188 61.069389 45471.5 75.026978 20088882.0 75.035667 138556.375 83.086098 229658.890625 92.551842 109162.585938 95.523537 51585.988281 114.091698 161660.96875 115.095062 257124.625 126.127831 127901.085938 129.386032 46946.867188 131.118042 106893.570312 132.121445 252432.109375 156.08403 520045.6875 156.121521 56034.742188 174.130936 7694439.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353554 PEPMASS=213.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CCCCC1 INCHI=InChI=1S/C12H24N2O/c1-11(15)13-9-5-6-10-14-12-7-3-2-4-8-12/h12,14H,2-10H2,1H3,(H,13,15) INCHIAUX=UJQFHCDAPVDGLJ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353554 SCANS=10527 50.03154 43661.058594 53.298328 68702.0625 55.055302 137812.46875 72.045113 476060.5 72.077843 37823.890625 72.081444 963453.4375 76.541908 48982.40625 83.08609 657526.625 84.580727 43217.792969 92.549042 63165.589844 92.554039 113458.710938 100.112518 139224.59375 113.10775 76951.046875 114.075073 75599.328125 114.091537 14042274.0 131.10762 71960.335938 131.117828 3552319.0 131.127869 90364.953125 154.158813 882715.1875 172.104248 48645.878906 174.196686 93857.445312 195.18512 101102.820312 196.170029 60163.957031 213.153229 347090.5625 213.161392 176974.515625 213.195801 47768048.0 213.229431 369118.9375 213.237762 358786.03125 213.250168 143773.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353555 PEPMASS=213.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC1CCCCC1 INCHI=InChI=1S/C12H24N2O/c1-11(15)13-9-5-6-10-14-12-7-3-2-4-8-12/h12,14H,2-10H2,1H3,(H,13,15) INCHIAUX=UJQFHCDAPVDGLJ-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353555 SCANS=10528 53.29874 111256.65625 54.879879 75368.984375 55.055229 123899.578125 57.391319 84198.28125 57.542061 76838.304688 60.40591 97570.601562 64.752327 83008.132812 72.044983 448869.3125 72.081444 754921.625 78.14991 79870.789062 78.91938 93748.21875 80.602913 82125.476562 83.08606 524598.8125 92.550423 192699.734375 95.434357 108932.28125 100.112289 195670.671875 114.091591 12256328.0 114.097672 144393.859375 131.117874 2913609.0 143.123535 89980.96875 154.15892 755441.75 197.871002 102177.421875 213.15329 334648.84375 213.163376 159688.890625 213.195892 44613728.0 213.250397 136556.171875 213.288025 109138.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016353556 PEPMASS=171.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCCC1 INCHI=InChI=1S/C10H22N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10,12H,1-9,11H2 INCHIAUX=XXCZIZBMFPDINL-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353556 SCANS=10529 55.053162 17306.349609 55.05508 640986.5 56.050449 103659.601562 57.07074 148113.65625 60.194012 24741.013672 66.408173 23387.462891 67.636276 24194.791016 69.070534 30492.472656 72.077408 44956.039062 72.081482 1446908.5 72.08448 28517.947266 81.070396 171401.09375 83.086113 2860382.0 87.092178 27392.435547 89.107841 11785348.0 89.119133 88131.570312 90.457703 28141.492188 92.551048 161964.96875 94.247208 25811.152344 98.096832 1628669.25 109.767021 25424.623047 110.916847 25878.443359 113.107697 151267.65625 115.101913 31171.792969 115.123169 18730686.0 115.140022 128187.742188 115.144577 39284.914062 126.01609 35617.367188 154.046967 181823.015625 171.127762 33150.023438 171.147858 158300.53125 171.153122 190197.625 171.185364 22367052.0 171.21611 154741.5 171.250977 29306.322266 187.962357 34081.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016353557 PEPMASS=171.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCCC1 INCHI=InChI=1S/C10H22N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10,12H,1-9,11H2 INCHIAUX=XXCZIZBMFPDINL-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1589 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353557 SCANS=10530 55.055229 56136.511719 55.953281 34372.742188 67.306267 30693.785156 67.439957 35904.097656 69.177879 35764.699219 72.08152 17049638.0 72.089867 122079.28125 75.894058 35961.582031 83.086113 309242.3125 84.081467 101187.15625 89.107826 38990.808594 92.551453 180978.9375 100.112534 663241.4375 115.123756 58903.949219 123.264442 39450.925781 130.086273 87626.625 154.133102 88957.9375 154.158905 12838718.0 171.18541 11307644.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353558 PEPMASS=171.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCCC1 INCHI=InChI=1S/C10H22N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10,12H,1-9,11H2 INCHIAUX=XXCZIZBMFPDINL-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353558 SCANS=10531 55.055389 35487.667969 58.500259 12521.709961 65.308548 13712.202148 67.055107 16709.851562 72.08149 4526893.5 72.089684 22028.363281 73.941231 12680.958984 83.086243 62980.089844 84.081352 2809100.75 89.84919 13741.828125 90.500313 13343.283203 91.62442 12453.128906 92.554337 43464.792969 100.112389 176396.5 130.086227 3395258.75 146.663391 15530.167969 154.158844 3541300.75 163.486984 13995.373047 165.163452 12843.400391 171.185333 3155694.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353559 PEPMASS=171.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC1CCCCC1 INCHI=InChI=1S/C10H22N2/c11-8-4-5-9-12-10-6-2-1-3-7-10/h10,12H,1-9,11H2 INCHIAUX=XXCZIZBMFPDINL-UHFFFAOYSA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353559 SCANS=10532 55.055439 8785.853516 56.40366 4353.219238 64.867569 3688.296875 72.08152 1547520.5 75.562271 4577.939941 83.086159 31128.298828 84.081383 554919.4375 86.477097 5036.490723 89.108124 6325.664062 92.549133 21746.349609 92.555458 10198.99707 100.112511 70633.171875 100.731377 4576.762207 115.123283 14642.359375 126.156342 4793.547363 130.07872 11180.424805 130.086273 671910.0625 143.731522 4466.213867 154.158905 1238282.0 164.490524 5714.523438 171.185394 1105179.625 172.520218 4933.594727 173.400803 4805.383301 END IONS BEGIN IONS TITLE=CCMSLIB00016353560 PEPMASS=244.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H21NO2S/c1-2-8-16-9-11(12(14)15)13-10-6-4-3-5-7-10/h2,10-11,13H,1,3-9H2,(H,14,15)/t11-/m0/s1 INCHIAUX=GNMUKPCKKQCDFO-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353560 SCANS=10533 55.05497 214973.546875 65.193047 61146.085938 73.011383 5917842.0 73.014816 69449.929688 82.578079 53545.582031 83.086082 1002257.375 86.990341 72745.382812 88.039993 150098.4375 92.553596 84838.992188 100.112312 440591.90625 104.125816 56373.449219 108.935127 64000.992188 112.112503 157019.71875 116.053169 62783.492188 120.01152 166121.796875 131.118027 69326.765625 140.262146 60206.582031 145.031662 24324214.0 156.083832 317281.5625 158.099243 74757.609375 162.058014 803453.5 170.117172 347256.8125 202.089325 458843.1875 244.136292 8778445.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353561 PEPMASS=244.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H21NO2S/c1-2-8-16-9-11(12(14)15)13-10-6-4-3-5-7-10/h2,10-11,13H,1,3-9H2,(H,14,15)/t11-/m0/s1 INCHIAUX=GNMUKPCKKQCDFO-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353561 SCANS=10534 50.755871 34566.238281 55.05505 98443.734375 55.524841 43149.792969 61.248299 43955.554688 67.198441 39229.339844 73.011353 4047636.5 73.014687 53093.882812 83.086151 706477.3125 88.040092 91519.625 92.553963 69106.007812 99.026756 56379.859375 100.112389 385198.8125 120.011642 96119.21875 131.117722 88571.953125 131.932251 45030.128906 136.635147 49543.027344 145.008942 79003.328125 145.031647 17363906.0 149.047913 48740.53125 156.083954 189452.0 162.058197 565302.875 170.117508 227921.796875 198.129883 50339.175781 202.089035 301059.65625 244.136185 6424829.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353562 PEPMASS=244.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H21NO2S/c1-2-8-16-9-11(12(14)15)13-10-6-4-3-5-7-10/h2,10-11,13H,1,3-9H2,(H,14,15)/t11-/m0/s1 INCHIAUX=GNMUKPCKKQCDFO-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353562 SCANS=10535 50.63517 52689.863281 55.055099 149797.796875 58.99577 51687.859375 61.316601 49481.421875 72.081291 51531.335938 73.011383 5313852.0 73.014877 53848.492188 83.086113 930375.625 86.096893 109861.84375 86.990387 60910.917969 88.039833 138395.3125 92.549347 112735.453125 100.112259 489194.46875 112.112244 152154.5 120.011368 169856.78125 130.103363 50181.03125 133.033951 169589.828125 145.031723 24335828.0 145.055389 191943.0625 156.083832 287290.65625 162.058472 1214990.125 170.117264 371982.53125 185.20166 60740.164062 202.089859 481562.875 211.278595 53134.78125 236.32811 55227.109375 239.231247 51740.691406 244.136703 11981838.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353563 PEPMASS=244.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C12H21NO2S/c1-2-8-16-9-11(12(14)15)13-10-6-4-3-5-7-10/h2,10-11,13H,1,3-9H2,(H,14,15)/t11-/m0/s1 INCHIAUX=GNMUKPCKKQCDFO-NSHDSACASA-N PUBMED=Cyclohexanone_Amine_batch5_P5_F1.mzML:scan:863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353563 SCANS=10536 55.05508 97188.585938 58.301682 33418.566406 64.645241 31314.318359 66.908913 28609.173828 73.01133 3830673.5 73.01474 39639.046875 77.951408 35012.273438 83.08609 595656.3125 88.03968 57169.933594 92.54969 79345.765625 92.555054 72272.296875 100.112373 310339.03125 110.02095 34608.089844 112.112343 39096.25 116.052673 70387.507812 120.011726 85554.203125 124.112137 36256.597656 131.117447 66937.75 140.255188 38058.113281 145.007935 122288.84375 145.031586 17195898.0 145.049835 72113.578125 145.055527 132480.875 156.083588 195629.296875 162.058029 708796.625 170.117188 317898.9375 196.965103 34235.539062 202.089493 295577.03125 244.136154 6477130.0 244.177383 95663.546875 258.059631 34959.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016353564 PEPMASS=336.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@H](O)[C@H](O)COP(=O)(O)O)c1ccccc1 INCHI=InChI=1S/C12H18NO8P/c14-9(10(15)7-21-22(18,19)20)6-13-11(12(16)17)8-4-2-1-3-5-8/h1-5,9-11,13-15H,6-7H2,(H,16,17)(H2,18,19,20)/t9-,10+,11?/m0/s1 INCHIAUX=DARLGVXFTWQWKR-MTULOOOASA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353564 SCANS=10537 53.090919 1751.282471 54.792419 2359.54834 55.29493 2229.799072 55.54438 2025.771606 59.526199 2179.140625 61.098919 2365.969238 68.050049 2812.256836 69.840698 2410.482666 79.05468 9454.699219 86.060623 27411.431641 91.054749 5754.148438 92.5532 8735.922852 95.049538 2923.659668 97.041924 2379.417725 98.984413 2324.435791 102.05529 21868.201172 104.070923 156141.609375 104.076569 1443.433838 105.070412 4807.26709 106.035316 2466.071289 106.065559 3106.171875 107.049347 36720.777344 118.065224 11357.027344 124.243477 2727.012939 135.04393 249963.15625 136.07547 4698.080078 156.0802 5968.661621 164.070526 27497.615234 174.091156 7417.730469 181.765121 2461.092285 192.101608 484429.46875 202.046936 3917.689941 204.389099 2360.424561 210.112625 6768.522461 212.058823 2558.999268 214.019211 2773.039551 220.095749 16572.90625 238.106918 667550.375 272.067108 3976.762695 290.078156 40736.289062 292.21759 2745.890625 304.832275 2506.868408 318.073303 3847.56665 336.083496 140983.03125 336.17215 52146.929688 336.205078 4660.431152 336.337036 7921.397461 END IONS BEGIN IONS TITLE=CCMSLIB00016353565 PEPMASS=411.08 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C13H19N2O11P/c16-10-2-1-7(4-9(10)15(21)22)3-8(13(19)20)14-5-11(17)12(18)6-26-27(23,24)25/h1-2,4,8,11-12,14,16-18H,3,5-6H2,(H,19,20)(H2,23,24,25)/t8-,11-,12+/m0/s1 INCHIAUX=KQPMXYNBJZHERM-KPXOXKRLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353565 SCANS=10538 56.710911 2173.533447 63.640079 2039.323608 70.848099 2122.433594 71.76545 2207.868164 83.294838 2111.381348 83.843887 2313.731689 84.553337 2774.818359 84.832108 2146.902588 86.060493 4771.090332 90.662033 2263.543457 92.549393 2758.30957 92.554131 3986.86792 104.071251 5318.864258 117.117912 2325.091064 117.556839 2607.572266 135.192078 2512.561768 158.35701 2430.167969 164.034012 8058.54541 168.029388 15926.341797 181.060944 6664.771973 193.060318 13002.21582 210.039307 8563.064453 211.07222 3662.86499 231.075455 4489.013672 239.065353 8961.59668 249.086197 12583.876953 267.097107 313639.4375 277.081207 5977.694336 295.092316 27865.080078 313.102295 199435.125 313.156982 3514.105713 365.07431 7378.189453 411.078705 26375.857422 END IONS BEGIN IONS TITLE=CCMSLIB00016353566 PEPMASS=315.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C9H23N4O6P/c10-3-1-2-4-12-9(11)13-5-7(14)8(15)6-19-20(16,17)18/h7-8,14-15H,1-6,10H2,(H3,11,12,13)(H2,16,17,18)/t7-,8+/m0/s1 INCHIAUX=MKKFQXAXHSWQJJ-JGVFFNPUSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353566 SCANS=10539 66.724426 1771.774902 69.428841 1719.807739 71.2379 1919.941406 72.081383 2612.931396 78.6315 1831.108154 82.183907 2265.043945 85.184273 1878.681885 86.524971 1924.554321 87.183533 1924.154907 92.549957 9311.467773 101.033012 2139.13916 105.069977 3369.425781 111.044006 3108.729248 114.102722 45473.929688 131.413269 1941.365723 134.664398 1996.966797 136.877808 2121.426758 138.696915 2489.984375 140.197342 2184.168457 144.080322 2704.22168 154.158646 5181.569336 158.117355 142213.71875 160.739609 2416.581299 174.09082 16677.216797 174.252197 2116.875732 180.113373 7131.994629 190.051468 2394.618164 217.165527 185307.0625 284.434753 2416.802246 297.135895 2902.859375 315.141998 24468.53125 315.28653 46849.722656 315.342712 3224.842041 END IONS BEGIN IONS TITLE=CCMSLIB00016353567 PEPMASS=315.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C9H23N4O6P/c10-9(11)13-4-2-1-3-12-5-7(14)8(15)6-19-20(16,17)18/h7-8,12,14-15H,1-6H2,(H4,10,11,13)(H2,16,17,18)/t7-,8+/m0/s1 INCHIAUX=GXGDESOVPOIBBI-JGVFFNPUSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353567 SCANS=10540 66.724426 1771.774902 69.428841 1719.807739 71.2379 1919.941406 72.081383 2612.931396 78.6315 1831.108154 82.183907 2265.043945 85.184273 1878.681885 86.524971 1924.554321 87.183533 1924.154907 92.549957 9311.467773 101.033012 2139.13916 105.069977 3369.425781 111.044006 3108.729248 114.102722 45473.929688 131.413269 1941.365723 134.664398 1996.966797 136.877808 2121.426758 138.696915 2489.984375 140.197342 2184.168457 144.080322 2704.22168 154.158646 5181.569336 158.117355 142213.71875 160.739609 2416.581299 174.09082 16677.216797 174.252197 2116.875732 180.113373 7131.994629 190.051468 2394.618164 217.165527 185307.0625 284.434753 2416.802246 297.135895 2902.859375 315.141998 24468.53125 315.28653 46849.722656 315.342712 3224.842041 END IONS BEGIN IONS TITLE=CCMSLIB00016353568 PEPMASS=361.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC[C@H](O)[C@H](O)COP(=O)(O)O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H21N4O9P/c10-5(8(16)17)1-2-21-13-9(11)12-3-6(14)7(15)4-22-23(18,19)20/h5-7,14-15H,1-4,10H2,(H,16,17)(H3,11,12,13)(H2,18,19,20)/t5-,6-,7+/m0/s1 INCHIAUX=MSGZEBKTWSLDIJ-LYFYHCNISA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353568 SCANS=10541 52.43092 1847.906372 72.045067 3031.796875 76.789169 2246.772217 80.933151 2111.615967 90.919563 1869.601685 91.054382 2304.984863 105.070107 8529.151367 116.070602 3996.072266 116.081886 5002.582031 118.049957 44400.957031 134.096756 5228.240234 135.099289 4623.185547 142.086151 51811.457031 144.080566 3925.653076 160.071472 173464.921875 160.095978 3845.604736 164.070663 4988.264648 165.07457 2438.784424 188.091782 15320.662109 190.368652 2630.183838 204.086716 8483.587891 240.06282 17862.476562 263.106232 3846.987305 263.134521 85230.445312 270.919922 2317.654297 281.145966 4516.330078 343.098969 6514.061523 361.111267 56541.191406 361.196075 12309.37793 361.364502 5624.85498 END IONS BEGIN IONS TITLE=CCMSLIB00016353569 PEPMASS=361.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N4O9P/c10-9(11)13-21-2-1-5(8(16)17)12-3-6(14)7(15)4-22-23(18,19)20/h5-7,12,14-15H,1-4H2,(H,16,17)(H4,10,11,13)(H2,18,19,20)/t5-,6-,7+/m0/s1 INCHIAUX=KGICAZLLDMOUNR-LYFYHCNISA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353569 SCANS=10542 52.43092 1847.906372 72.045067 3031.796875 76.789169 2246.772217 80.933151 2111.615967 90.919563 1869.601685 91.054382 2304.984863 105.070107 8529.151367 116.070602 3996.072266 116.081886 5002.582031 118.049957 44400.957031 134.096756 5228.240234 135.099289 4623.185547 142.086151 51811.457031 144.080566 3925.653076 160.071472 173464.921875 160.095978 3845.604736 164.070663 4988.264648 165.07457 2438.784424 188.091782 15320.662109 190.368652 2630.183838 204.086716 8483.587891 240.06282 17862.476562 263.106232 3846.987305 263.134521 85230.445312 270.919922 2317.654297 281.145966 4516.330078 343.098969 6514.061523 361.111267 56541.191406 361.196075 12309.37793 361.364502 5624.85498 END IONS BEGIN IONS TITLE=CCMSLIB00016353570 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H20NO8P/c14-9-2-1-8(5-10(9)15)3-4-13-6-11(16)12(17)7-21-22(18,19)20/h1-2,5,11-17H,3-4,6-7H2,(H2,18,19,20)/t11-,12+/m0/s1 INCHIAUX=PZRBFPJEIBNNED-NWDGAFQWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353570 SCANS=10543 70.532944 1961.243164 81.665863 2449.270996 81.897797 2285.984375 86.060608 3210.85791 88.578217 2011.568604 91.054466 5484.281738 92.550743 4397.869141 104.07093 47394.839844 116.070839 40391.585938 119.049171 5098.365234 121.064751 4684.880371 126.348701 2053.814453 137.059525 152616.21875 138.10228 4276.692383 166.086227 16300.999023 202.046661 3330.389648 204.102112 6310.643066 239.392517 2225.455322 240.122559 206189.59375 258.132294 2998.677734 320.09024 4419.936523 338.099213 133092.34375 338.140045 5620.313965 338.182678 3384.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016353571 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C8H18NO8P/c10-6(4-9-3-1-2-8(12)13)7(11)5-17-18(14,15)16/h6-7,9-11H,1-5H2,(H,12,13)(H2,14,15,16)/t6-,7+/m0/s1 INCHIAUX=QTOZWSWUDHVWEA-NKWVEPMBSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353571 SCANS=10544 50.537281 1862.339355 51.99081 2237.62085 52.13662 2125.94165 58.06588 2268.863281 68.050148 4902.470703 68.253853 2541.006348 69.034157 2621.559326 70.065826 5334.401855 70.856949 2224.148682 71.049789 4468.052246 75.072563 2218.708984 86.06057 52027.007812 86.328484 2411.25293 87.044548 103779.546875 92.552994 3942.429443 92.909081 2272.567383 95.276833 2485.402832 98.060333 74620.703125 98.066727 3539.879395 98.98465 3461.310791 100.07579 2205.677734 102.055054 7348.504883 104.0709 159429.375 104.076767 2313.939209 105.06189 2265.347656 112.075546 5807.056152 116.070671 58488.355469 116.910202 2243.799316 126.091347 11918.863281 128.070587 105443.851562 128.080292 3618.133789 136.075302 13808.115234 154.086105 26053.080078 172.096497 445678.71875 174.090988 3827.104492 175.094345 7765.704102 190.071243 9032.061523 190.079239 3958.443359 190.107071 1131843.125 190.142578 7652.70166 208.117661 10740.788086 247.10704 7062.708984 252.062393 44581.824219 270.073181 31985.957031 288.08374 815045.5 288.190765 5082.07373 288.271576 3316.64624 END IONS BEGIN IONS TITLE=CCMSLIB00016353572 PEPMASS=310.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C8H18NO8P/c10-6(4-9-3-1-2-8(12)13)7(11)5-17-18(14,15)16/h6-7,9-11H,1-5H2,(H,12,13)(H2,14,15,16)/t6-,7+/m0/s1 INCHIAUX=QTOZWSWUDHVWEA-NKWVEPMBSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353572 SCANS=10545 53.654881 2175.494629 56.019138 1877.296631 59.491428 1943.000366 69.265671 1961.198486 76.834846 2475.980957 80.749718 1840.841431 86.060478 2703.131348 87.044533 5449.523926 92.55291 2924.718506 95.061043 3647.315674 104.070709 6621.739258 105.070091 6004.716309 109.026062 16777.873047 120.179131 1980.32959 120.966362 13234.893555 126.052437 8519.169922 128.070251 3599.517578 146.62265 2092.342285 172.096329 24428.337891 190.107178 65933.40625 212.088959 338362.375 212.138535 7747.012207 216.321823 2310.314941 222.838089 2109.859131 242.039581 52250.921875 252.207123 2116.121826 264.021606 34177.148438 274.044189 9083.523438 292.05484 32463.630859 292.103729 2850.549072 293.209473 2150.330322 310.065369 62780.441406 310.113464 4909.759277 310.157288 4932.879395 310.252686 22722.601562 310.282684 3716.516357 310.311737 3141.964111 310.344269 4743.473633 END IONS BEGIN IONS TITLE=CCMSLIB00016353573 PEPMASS=296.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C9H18N3O6P/c13-8(9(14)5-18-19(15,16)17)4-10-2-1-7-3-11-6-12-7/h3,6,8-10,13-14H,1-2,4-5H2,(H,11,12)(H2,15,16,17)/t8-,9+/m0/s1 INCHIAUX=RAUUMOIFOGMRJO-DTWKUNHWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353573 SCANS=10546 57.36351 1956.721558 68.050293 3079.236572 80.092712 2171.430908 83.061081 19268.845703 90.977127 171145.40625 90.985497 3309.100342 91.054497 2045.619263 91.980476 60254.800781 92.551857 10652.357422 95.060753 43399.203125 98.060287 3568.493164 104.070778 9358.673828 112.087173 12226.045898 114.501633 2735.391357 116.070778 314273.40625 122.071404 12849.225586 124.086937 55798.496094 134.096008 4916.148926 135.099945 2943.51123 138.102356 9602.609375 154.09639 2938.81958 158.963913 97541.898438 159.967331 101455.78125 162.090439 3239.955322 162.102478 27412.367188 174.090775 13430.466797 175.097473 143907.40625 178.098145 2991.637695 180.112549 17322.335938 198.123459 554345.0625 198.161301 3525.799561 206.962265 2441.008545 214.046951 3739.614746 214.108688 2472.26123 216.133942 93764.054688 225.207413 2466.497314 226.951477 9390.639648 227.954697 35544.847656 233.098099 5637.278809 260.078461 8061.61084 278.009064 2511.720947 278.089905 72821.5625 296.100037 350520.0625 296.134155 3345.947998 296.159088 16718.789062 296.188965 3707.836182 296.230164 4226.319824 296.259247 23160.921875 296.330963 3083.284424 END IONS BEGIN IONS TITLE=CCMSLIB00016353574 PEPMASS=373.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C11H25N4O8P/c12-7(10(18)19)3-1-2-4-14-11(13)15-5-8(16)9(17)6-23-24(20,21)22/h7-9,16-17H,1-6,12H2,(H,18,19)(H3,13,14,15)(H2,20,21,22)/t7-,8-,9+/m0/s1 INCHIAUX=YWGJBKLMZXWVQR-XHNCKOQMSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353574 SCANS=10547 50.940331 2125.298584 62.097569 1993.305664 67.263603 1969.631592 81.287071 2049.933838 84.076752 3996.981934 84.081383 44795.5 86.096764 4173.072754 89.877937 2195.307373 90.977097 8443.867188 92.553619 4710.839355 96.592743 2100.945068 98.09713 2487.47583 100.319092 2473.004395 104.070877 3736.643066 104.18119 2631.952881 105.749268 2791.124023 111.09166 6996.07373 126.10257 35572.34375 127.086327 6398.145996 128.108429 3213.939941 128.118256 33750.378906 130.085144 2884.655762 137.809372 3049.757324 144.10144 3476.201416 144.113113 147312.5625 155.13588 2333.964111 172.109573 14931.262695 172.132874 86104.96875 174.090881 8435.384766 187.143402 4458.818359 198.486023 2780.224609 212.139465 8794.4375 214.154724 20952.757812 215.138596 23906.130859 216.122925 43976.800781 226.252655 3983.476562 231.181503 10828.113281 233.150681 2988.150635 236.906464 3264.789307 242.039383 8141.057129 258.144684 9807.614258 275.17099 655448.6875 284.194275 2736.125244 293.180481 9470.365234 344.151886 2945.625977 373.104034 4656.564941 373.14743 58102.257812 391.24884 2852.062012 END IONS BEGIN IONS TITLE=CCMSLIB00016353575 PEPMASS=395.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C11H25N4O8P/c12-7(10(18)19)3-1-2-4-14-11(13)15-5-8(16)9(17)6-23-24(20,21)22/h7-9,16-17H,1-6,12H2,(H,18,19)(H3,13,14,15)(H2,20,21,22)/t7-,8-,9+/m0/s1 INCHIAUX=YWGJBKLMZXWVQR-XHNCKOQMSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353575 SCANS=10548 55.02076 1831.885742 57.124008 1886.955444 70.117538 1986.079102 79.683861 2370.205322 84.08136 4202.666016 90.869797 2497.740967 92.553047 3841.035156 111.354317 2527.093506 126.05204 2678.287109 126.102921 6431.862793 144.112717 9390.84668 149.068954 3297.516602 166.095276 5912.40918 172.132751 4751.674316 173.702576 2532.03125 176.078903 9526.717773 179.125992 2978.40332 191.977112 12829.944336 194.089539 3706.514404 230.891754 2657.919189 237.120056 17087.416016 238.105392 3969.219971 255.131821 6010.124023 264.021027 4458.531738 266.027069 3026.116699 269.158203 45948.273438 275.170898 19580.671875 279.141571 9490.919922 280.126312 18729.478516 293.181152 12853.69043 297.152802 163543.09375 311.927521 2446.64209 312.738037 2380.035156 348.939484 4384.408691 359.108673 2756.997314 377.119049 15727.760742 377.160278 2902.575195 395.129486 66525.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016353576 PEPMASS=373.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H25N4O8P/c12-11(13)14-4-2-1-3-7(10(18)19)15-5-8(16)9(17)6-23-24(20,21)22/h7-9,15-17H,1-6H2,(H,18,19)(H4,12,13,14)(H2,20,21,22)/t7-,8-,9+/m0/s1 INCHIAUX=XXLFMFQKKBFOTD-XHNCKOQMSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353576 SCANS=10549 50.940331 2125.298584 62.097569 1993.305664 67.263603 1969.631592 81.287071 2049.933838 84.076752 3996.981934 84.081383 44795.5 86.096764 4173.072754 89.877937 2195.307373 90.977097 8443.867188 92.553619 4710.839355 96.592743 2100.945068 98.09713 2487.47583 100.319092 2473.004395 104.070877 3736.643066 104.18119 2631.952881 105.749268 2791.124023 111.09166 6996.07373 126.10257 35572.34375 127.086327 6398.145996 128.108429 3213.939941 128.118256 33750.378906 130.085144 2884.655762 137.809372 3049.757324 144.10144 3476.201416 144.113113 147312.5625 155.13588 2333.964111 172.109573 14931.262695 172.132874 86104.96875 174.090881 8435.384766 187.143402 4458.818359 198.486023 2780.224609 212.139465 8794.4375 214.154724 20952.757812 215.138596 23906.130859 216.122925 43976.800781 226.252655 3983.476562 231.181503 10828.113281 233.150681 2988.150635 236.906464 3264.789307 242.039383 8141.057129 258.144684 9807.614258 275.17099 655448.6875 284.194275 2736.125244 293.180481 9470.365234 344.151886 2945.625977 373.104034 4656.564941 373.14743 58102.257812 391.24884 2852.062012 END IONS BEGIN IONS TITLE=CCMSLIB00016353577 PEPMASS=395.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H25N4O8P/c12-11(13)14-4-2-1-3-7(10(18)19)15-5-8(16)9(17)6-23-24(20,21)22/h7-9,15-17H,1-6H2,(H,18,19)(H4,12,13,14)(H2,20,21,22)/t7-,8-,9+/m0/s1 INCHIAUX=XXLFMFQKKBFOTD-XHNCKOQMSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1940 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353577 SCANS=10550 55.02076 1831.885742 57.124008 1886.955444 70.117538 1986.079102 79.683861 2370.205322 84.08136 4202.666016 90.869797 2497.740967 92.553047 3841.035156 111.354317 2527.093506 126.05204 2678.287109 126.102921 6431.862793 144.112717 9390.84668 149.068954 3297.516602 166.095276 5912.40918 172.132751 4751.674316 173.702576 2532.03125 176.078903 9526.717773 179.125992 2978.40332 191.977112 12829.944336 194.089539 3706.514404 230.891754 2657.919189 237.120056 17087.416016 238.105392 3969.219971 255.131821 6010.124023 264.021027 4458.531738 266.027069 3026.116699 269.158203 45948.273438 275.170898 19580.671875 279.141571 9490.919922 280.126312 18729.478516 293.181152 12853.69043 297.152802 163543.09375 311.927521 2446.64209 312.738037 2380.035156 348.939484 4384.408691 359.108673 2756.997314 377.119049 15727.760742 377.160278 2902.575195 395.129486 66525.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016353578 PEPMASS=316.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C9H18NO9P/c11-5-1-6(9(14)15)10(2-5)3-7(12)8(13)4-19-20(16,17)18/h5-8,11-13H,1-4H2,(H,14,15)(H2,16,17,18)/t5?,6?,7-,8+/m0/s1 INCHIAUX=NLWFJNQBFDJBSO-RLXKETGRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2826 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353578 SCANS=10551 71.743423 1944.975952 86.060158 2727.996094 89.208344 2032.8573 91.054764 2396.523926 92.549812 2659.798828 99.87989 2460.185791 100.075844 4576.494141 116.070488 8808.568359 116.077744 2006.09314 121.355057 2151.090332 128.070663 19493.480469 136.075165 8066.595215 144.065353 39507.195312 154.085983 6168.731445 158.080688 3616.751465 172.09671 5950.597168 172.132553 8743.814453 174.076111 5118.060059 190.107452 3554.029297 200.090576 3949.465576 218.10202 406708.34375 218.136658 7147.643066 248.782364 2269.918701 252.063095 10916.871094 270.071808 3309.02417 284.255066 2879.126953 298.067383 4045.624512 316.078766 123122.640625 316.110352 2469.585449 316.202332 4376.851074 316.288849 7262.19873 END IONS BEGIN IONS TITLE=CCMSLIB00016353579 PEPMASS=316.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22NO8P/c1-6(2)3-7(10(14)15)11-4-8(12)9(13)5-19-20(16,17)18/h6-9,11-13H,3-5H2,1-2H3,(H,14,15)(H2,16,17,18)/t7?,8-,9+/m0/s1 INCHIAUX=RNQRVALOCVIVQT-SXNZSPLWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353579 SCANS=10552 51.522812 1862.626221 51.70969 2031.622314 57.14753 1989.580933 57.768108 2006.984741 58.674679 2154.737549 73.702843 1827.353882 88.039787 10131.834961 91.054733 3835.515625 92.550484 3293.189697 98.06031 5397.158203 105.070312 2505.938232 116.070427 7085.233398 130.086044 4495.403809 134.095932 2995.428955 136.111877 4906.000488 144.06514 10419.532227 154.122299 6979.927734 172.132935 368765.0 190.143219 3461.975342 193.821228 2530.978516 197.086624 2234.94458 200.127869 9411.910156 200.865448 2256.30835 218.138397 206039.046875 224.143494 2208.237061 241.923523 3663.535889 269.920532 4720.262695 270.109711 39501.644531 284.256958 3022.968262 316.115021 90365.617188 316.152893 3404.220947 316.199615 10148.280273 316.282684 18395.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016353580 PEPMASS=324.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C7H18NO9PS/c1-8(2-3-19(14,15)16)4-6(9)7(10)5-17-18(11,12)13/h6-7,9-10H,2-5H2,1H3,(H2,11,12,13)(H,14,15,16)/t6-,7+/m0/s1 INCHIAUX=NCGKYAVXEKWQOE-NKWVEPMBSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2958 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353580 SCANS=10553 56.722389 1813.656006 57.058559 5365.583008 57.086521 2163.417969 62.579731 2095.216309 66.253441 1935.625488 66.371567 2165.833496 69.033699 2143.346436 73.052742 3061.057129 80.421829 2095.318848 86.060623 3188.949219 92.549828 8684.75 98.984894 5096.336426 99.067993 3838.000977 100.07589 11232.716797 112.205338 2608.475586 117.078133 12052.379883 118.08638 8099.240723 138.0215 4823.505371 140.037552 24659.710938 152.037415 207292.828125 166.052734 9395.354492 182.04808 83716.234375 190.052536 3517.455566 191.084259 2788.646973 208.063477 51934.433594 225.987625 3214.057617 226.027451 13140.12793 226.038589 9077.71582 226.073959 1802982.75 226.11998 10881.356445 244.083801 8539.292969 249.211212 3078.770752 279.686249 3052.731689 288.029236 43055.53125 306.040161 510294.8125 324.050629 287088.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353581 PEPMASS=346.033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C7H18NO9PS/c1-8(2-3-19(14,15)16)4-6(9)7(10)5-17-18(11,12)13/h6-7,9-10H,2-5H2,1H3,(H2,11,12,13)(H,14,15,16)/t6-,7+/m0/s1 INCHIAUX=NCGKYAVXEKWQOE-NKWVEPMBSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353581 SCANS=10554 55.712299 1867.136841 59.719189 2145.061523 92.55278 2483.458008 92.901718 2105.965088 113.522072 2129.142334 116.070442 2110.626709 118.086418 5483.010742 120.966377 4936.605469 127.672073 2244.814697 130.977097 6287.836426 140.068115 35028.523438 162.019302 5187.194824 174.018768 13020.177734 183.174042 2100.091797 188.09111 3636.338379 202.024307 3497.385254 217.631271 2174.688721 220.034546 8714.076172 226.074173 11242.489258 230.044907 4210.548828 238.045181 13161.673828 247.618317 2330.850342 247.999115 3015.329346 248.030014 4222.507324 248.055862 91595.242188 266.066467 66178.09375 310.014099 2747.247559 328.022095 14601.268555 328.081604 3164.266602 346.032379 167573.546875 346.215576 7484.888672 346.345947 6990.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016353582 PEPMASS=341.077 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C7H18NO9PS/c1-8(2-3-19(14,15)16)4-6(9)7(10)5-17-18(11,12)13/h6-7,9-10H,2-5H2,1H3,(H2,11,12,13)(H,14,15,16)/t6-,7+/m0/s1 INCHIAUX=NCGKYAVXEKWQOE-NKWVEPMBSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353582 SCANS=10555 61.87693 1941.618042 62.311722 2091.745361 62.942921 2000.383545 71.195343 2094.079834 76.023849 2484.499268 92.554581 2239.57666 94.23378 2149.687012 97.442703 2197.317139 100.075607 2455.293701 131.625656 2603.176758 140.037109 5618.54248 152.037476 74144.640625 152.049881 3863.379639 166.053391 3386.133789 182.047882 19468.71875 208.063232 20470.648438 226.074005 868488.5625 244.084656 4396.038574 288.03006 15843.130859 294.845856 2451.592529 306.040131 403405.03125 324.05069 479389.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016353583 PEPMASS=346.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H20NO10P/c1-5(21-6(2)12)9(10(15)16)11-3-7(13)8(14)4-20-22(17,18)19/h5,7-9,11,13-14H,3-4H2,1-2H3,(H,15,16)(H2,17,18,19)/t5-,7+,8-,9+/m1/s1 INCHIAUX=PMDTXAGNMROLGM-JYFAAPFMSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:2712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353583 SCANS=10556 65.254784 2361.32373 79.0672 2108.133545 86.060547 3880.888672 91.054611 2623.220215 92.551857 5551.293945 94.013031 2116.326904 98.060509 5062.699219 105.070084 9138.219727 108.08078 6897.454102 121.064911 9033.670898 124.075523 8764.299805 126.054893 2990.948975 126.091202 6091.803223 132.065292 8995.055664 142.086105 40568.855469 144.065231 16704.892578 144.101776 6258.168457 145.050201 3311.147461 145.623581 2174.320312 146.656036 2420.864502 152.070633 2530.371826 160.096756 15883.136719 170.0811 20581.931641 188.074417 4677.660156 188.091599 110671.671875 193.379364 2278.596191 198.368332 2283.530273 202.107086 28656.746094 206.101913 22631.857422 226.158936 4700.98291 230.102127 10236.378906 240.061646 3394.402344 248.112549 88205.109375 248.133499 2669.820557 286.068573 6764.918457 300.086151 3330.706299 310.068359 3888.507568 328.078522 25214.849609 346.089325 34052.570312 346.215363 29145.144531 346.277893 3279.512207 346.346741 31264.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016353584 PEPMASS=306.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C12H20NO6P/c14-11(12(15)9-19-20(16,17)18)8-13-7-6-10-4-2-1-3-5-10/h1-5,11-15H,6-9H2,(H2,16,17,18)/t11-,12+/m0/s1 INCHIAUX=DAUBFTZURZZNAR-NWDGAFQWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353584 SCANS=10557 51.543968 1644.158325 51.628551 2178.726807 52.032879 1948.955322 62.98251 30559.970703 86.060364 3430.995361 90.977203 3031.262939 91.054604 2553.081543 92.553368 3426.370117 103.055588 2716.227783 104.070877 4177.731445 105.070213 425485.53125 116.070717 35630.40625 117.069923 2662.575195 121.064987 7433.562988 134.096359 111923.554688 134.106674 4253.552734 144.080963 4597.875 163.123306 4339.638672 164.106674 2743.731934 172.111893 44912.480469 176.065887 2733.355225 180.006378 151956.4375 181.009995 4747.426758 190.122223 38441.945312 192.006821 2790.455566 208.132965 1135429.625 208.173447 7726.48584 226.141785 5409.540039 266.142548 2515.348389 288.099304 21147.871094 306.109497 464408.4375 306.182648 3783.315918 306.243713 4573.070312 306.280273 35499.417969 329.11911 2916.150146 END IONS BEGIN IONS TITLE=CCMSLIB00016353585 PEPMASS=328.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C12H20NO6P/c14-11(12(15)9-19-20(16,17)18)8-13-7-6-10-4-2-1-3-5-10/h1-5,11-15H,6-9H2,(H2,16,17,18)/t11-,12+/m0/s1 INCHIAUX=DAUBFTZURZZNAR-NWDGAFQWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353585 SCANS=10558 54.677689 2798.546387 57.97691 2156.057617 59.01976 2083.161865 62.982288 8130.038574 72.721191 2457.551025 81.146858 2289.995361 81.29203 2213.858154 88.496117 2182.072266 92.55069 2704.105713 96.702591 2061.525635 105.063057 5701.159668 105.070168 137166.4375 116.070847 14623.391602 120.966202 79770.46875 129.550812 2769.334961 134.096237 22435.273438 163.997086 2329.156982 172.111526 16329.866211 173.995041 2682.646729 190.121994 14890.369141 192.006317 122320.132812 196.03447 4818.918945 197.03775 20423.457031 198.016983 55242.09375 201.988312 6808.042969 208.132904 629796.0625 208.173691 3327.332275 223.148254 2814.142578 226.14296 3067.530273 230.114822 863346.5 248.125687 6763.021973 292.069031 18616.560547 310.08136 23041.878906 328.050537 3911.75708 328.091278 153856.109375 328.18457 2697.085205 328.318634 3000.325195 349.501251 2919.24585 END IONS BEGIN IONS TITLE=CCMSLIB00016353586 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H21N2O7P/c17-10-1-2-12-11(5-10)9(6-16-12)3-4-15-7-13(18)14(19)8-23-24(20,21)22/h1-2,5-6,13-19H,3-4,7-8H2,(H2,20,21,22)/t13-,14+/m0/s1 INCHIAUX=WWOFQWXNRLZLDN-UONOGXRCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353586 SCANS=10559 50.966702 2233.179443 60.37088 2021.244385 62.269718 1904.19751 63.548801 2117.054443 85.085022 2228.791992 104.070717 8418.720703 105.070061 13998.736328 106.07328 6012.487793 116.070824 262747.09375 116.077423 2833.663818 132.080978 3329.23291 134.059769 4989.214355 134.096329 6874.220703 135.100021 4945.5 144.080505 6062.275879 148.075546 7470.073242 148.111816 6434.375977 160.075531 596803.1875 161.914398 3074.948486 164.070236 12393.34082 165.074234 7562.550781 175.139648 2534.813232 179.87973 2775.744629 184.001236 3315.789307 202.046768 13439.645508 205.51062 2381.059814 214.047363 62689.980469 218.192871 2860.601074 230.189499 6425.38916 236.152008 2419.683105 238.158173 4332.044434 260.510223 2317.592285 263.138855 61284.289062 289.503204 2421.423096 343.106079 4968.399414 361.115295 251494.34375 361.195557 81954.078125 361.265137 3679.721191 END IONS BEGIN IONS TITLE=CCMSLIB00016353587 PEPMASS=383.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H21N2O7P/c17-10-1-2-12-11(5-10)9(6-16-12)3-4-15-7-13(18)14(19)8-23-24(20,21)22/h1-2,5-6,13-19H,3-4,7-8H2,(H2,20,21,22)/t13-,14+/m0/s1 INCHIAUX=WWOFQWXNRLZLDN-UONOGXRCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:1741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353587 SCANS=10560 64.476593 2254.134521 65.507027 1997.985474 68.900146 2075.605957 75.510803 2364.912109 79.530434 2447.881104 96.944611 2786.049805 105.070152 5077.077637 116.070869 42694.132812 120.966202 4391.096191 134.096329 10933.886719 135.100769 2206.989258 136.311096 1926.052734 140.799728 2817.428711 160.075378 33553.589844 174.090775 2572.546387 184.001312 5237.260254 250.12175 7424.745117 255.676315 3189.029541 263.138092 14473.944336 285.120514 273058.28125 347.63147 2402.295898 353.459259 2658.156982 365.085876 3400.460693 383.09726 43770.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016353588 PEPMASS=310.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNCCS(=O)(=O)O INCHI=InChI=1S/C6H16NO9PS/c8-5(3-7-1-2-18(13,14)15)6(9)4-16-17(10,11)12/h5-9H,1-4H2,(H2,10,11,12)(H,13,14,15)/t5-,6+/m0/s1 INCHIAUX=GBEOKMRDTHMRLJ-NTSWFWBYSA-N PUBMED=Erythrose-4-phosphate_Amine_batch2_P2_D5.mzML:scan:3010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353588 SCANS=10561 50.641029 1622.656372 52.074459 1705.624268 52.186779 1739.237671 53.767609 1570.055176 54.557819 1865.139526 59.175869 1861.949707 62.575218 1835.696899 68.295601 2050.896973 81.041489 2397.209473 92.553337 3155.301514 105.070007 8188.013672 106.476891 2220.868164 112.075684 3004.51001 116.070587 7522.90332 138.021805 35975.308594 161.551697 2025.074341 166.053146 6106.06543 176.037308 48989.996094 188.277023 2152.841309 190.943512 2124.613037 194.048004 45419.191406 212.058334 372521.96875 255.104263 2638.726318 292.024811 20591.550781 303.982941 2114.214355 310.035095 54888.996094 310.112976 2935.862061 310.251953 28811.585938 310.347168 3423.178223 END IONS BEGIN IONS TITLE=CCMSLIB00016353589 PEPMASS=260.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C)Cc1ccccc1 INCHI=InChI=1S/C18H29N/c1-15(2)9-8-10-16(3)14-19-17(4)13-18-11-6-5-7-12-18/h5-7,9,11-12,16-17,19H,8,10,13-14H2,1-4H3 INCHIAUX=JUZWVNBRYDZSRV-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch3_P3_C6.mzML:scan:199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353589 SCANS=10562 52.932121 1503.313721 55.054989 2483.487061 62.55669 1758.050659 65.336052 1707.841309 69.070473 4029.600342 72.055893 1905.161499 73.731827 1465.812866 78.317207 2047.805664 81.206291 1705.744019 83.086243 9804.586914 83.090363 1789.683472 84.89679 1779.132446 85.148613 1568.27478 92.548859 4024.345459 92.554657 3336.151611 97.101501 4120.815918 101.273514 1800.803467 105.070107 88021.929688 113.884048 2147.340088 122.968658 2124.735352 123.081268 1973.252563 134.096481 18772.410156 167.982788 2325.145264 168.174515 3695.348145 195.965302 2389.145752 201.936386 2435.822021 260.236816 262767.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353590 PEPMASS=308.234 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C15H34NO3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-20(17,18)19/h16H,2-15H2,1H3,(H2,17,18,19) INCHIAUX=DTHULRSJMHEHTB-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353590 SCANS=10563 57.070862 23690.351562 57.789902 17458.146484 60.852612 16420.050781 69.238876 16924.722656 77.057854 57122.046875 82.08194 18852.128906 83.060791 67626.851562 85.101807 24481.324219 92.55043 46725.757812 92.555847 20818.027344 94.005753 37129.980469 95.0606 28780.494141 97.005371 631184.75 97.011703 27816.242188 108.021233 58825.945312 109.005219 317844.1875 122.318008 20758.414062 124.086922 24384.867188 126.023079 31911.398438 126.031487 1114326.625 142.159332 21628.152344 167.348267 26268.951172 184.107849 25760.369141 212.237106 472967.03125 212.257309 29209.712891 226.252045 203028.6875 226.660187 22912.707031 273.493286 23127.097656 290.224487 109241.703125 290.258453 79152.640625 300.0672 22325.324219 306.220398 45845.28125 308.159637 97952.1875 308.234497 14659632.0 308.26532 554508.75 308.30246 996123.9375 308.343994 33044.179688 308.351471 20224.708984 END IONS BEGIN IONS TITLE=CCMSLIB00016353591 PEPMASS=334.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21(23)24)19-16-13-12-14-17-19/h12-14,16-17,20,22H,2-11,15,18H2,1H3,(H,23,24) INCHIAUX=FQHQUHRSMXYEOL-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353591 SCANS=10564 50.283298 6639.787598 50.45647 6309.72168 52.199539 6213.21582 55.62838 7335.685059 56.98793 6449.901367 57.07066 20256.351562 57.118401 6220.92334 58.926781 6720.408203 59.54678 6818.775391 61.999458 8405.395508 67.27272 7801.388184 71.086113 24632.15625 72.238853 7324.602051 72.716003 7319.039551 79.054878 49649.082031 82.462631 7608.978516 85.101562 12147.045898 86.532013 6932.720703 88.936089 8957.279297 91.054802 8712.366211 92.550926 43724.183594 93.080276 7063.00293 94.519287 7207.425293 95.049461 19973.083984 96.104469 8075.337402 106.065552 48681.785156 107.049538 192742.015625 120.081413 12674.932617 121.064934 115936.648438 123.044838 10178.974609 131.049088 29988.787109 135.043961 1013723.1875 137.059753 15682.720703 145.064835 22459.566406 149.04715 11797.344727 149.050003 5404.720215 149.059616 326876.1875 149.071762 11786.557617 151.075256 152151.5625 152.071014 14338.87793 159.080109 35807.433594 163.075104 178490.0 173.096329 14221.794922 177.091141 46438.082031 191.107437 11883.838867 198.220825 48870.449219 200.218292 18156.607422 200.222321 10164.800781 200.237167 451581.90625 200.256409 13527.108398 214.252563 46040.902344 218.257736 8792.894531 277.144989 8786.94043 288.243042 17041.380859 288.268066 1054430.875 317.247162 109495.21875 334.273773 2271203.75 334.30957 231727.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016353592 PEPMASS=334.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-20(21(23)24)19-16-13-12-14-17-19/h12-14,16-17,20,22H,2-11,15,18H2,1H3,(H,23,24) INCHIAUX=FQHQUHRSMXYEOL-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353592 SCANS=10565 50.46693 40789.429688 53.78159 36014.296875 53.906189 44597.984375 57.070721 126374.484375 71.08638 119670.109375 74.565018 42219.394531 79.054916 346885.0625 83.567482 97004.945312 85.101662 115383.671875 86.367264 50420.769531 91.054626 83928.015625 92.549606 115301.257812 95.049843 52263.582031 106.065689 269935.6875 107.0495 1401111.0 107.62854 51269.441406 117.070183 55214.625 120.080406 68269.554688 123.044273 116199.523438 131.049347 284773.0 135.043991 7222269.5 137.059616 204715.609375 145.064926 264299.375 149.047119 89992.382812 149.059662 3804179.75 149.07193 104453.898438 151.063858 78055.34375 151.07518 2182241.5 152.070557 181420.9375 159.080338 280446.875 159.212021 52470.949219 163.060608 53754.191406 163.075043 1830380.0 163.088806 89593.539062 173.096237 58803.863281 177.090851 682241.5 178.263641 58789.175781 191.106781 91220.554688 192.994919 46587.65625 198.221481 386050.0625 200.237137 3083081.75 212.237167 2484797.25 245.610397 51319.644531 277.958069 51458.714844 288.268127 7368330.5 299.23761 96408.398438 317.247223 1423132.75 334.273499 23008298.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353593 PEPMASS=409.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-19(22(26)27)16-18-13-14-21(25)20(17-18)24(28)29/h13-14,17,19,23,25H,2-12,15-16H2,1H3,(H,26,27)/t19-/m0/s1 INCHIAUX=XHPDWPKLOXYMAR-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353593 SCANS=10566 57.070789 387259.53125 66.730698 21679.779297 71.086243 298084.0625 85.101517 175231.234375 88.03968 47179.617188 92.54879 54576.386719 92.554779 42560.285156 102.315239 34022.519531 114.102783 301415.5 117.044823 55790.085938 117.069542 39851.714844 133.05191 44936.578125 136.038925 114828.25 140.037354 36007.132812 148.039291 46341.996094 148.429138 23149.035156 164.034195 251236.125 166.035233 23894.189453 166.038147 12053.638672 166.049637 631893.8125 168.014587 37578.382812 168.028931 699400.6875 176.591293 29377.806641 181.060547 3649175.25 195.076355 872487.25 200.236649 239433.796875 210.039413 482791.9375 223.070923 56752.253906 226.252151 29771.376953 227.065979 372922.28125 239.540543 24718.466797 322.240204 525851.125 323.243988 83141.492188 363.263641 10604517.0 391.260315 33095.164062 409.157562 87711.078125 409.269196 13566037.0 409.356598 56543.386719 409.382111 106271.984375 409.447906 29620.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016353594 PEPMASS=409.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C22H36N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-19(22(26)27)16-18-13-14-21(25)20(17-18)24(28)29/h13-14,17,19,23,25H,2-12,15-16H2,1H3,(H,26,27)/t19-/m0/s1 INCHIAUX=XHPDWPKLOXYMAR-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353594 SCANS=10567 50.034889 9820.854492 55.800499 8661.630859 57.070789 361581.21875 69.733337 9924.099609 71.082657 21342.460938 71.086281 365562.09375 72.678009 10298.469727 85.101791 246100.984375 88.039886 19291.507812 90.813927 25359.964844 92.55246 47107.480469 93.033928 14640.563477 94.041962 13410.43457 99.117813 10487.71875 102.314857 31224.476562 105.057167 12632.550781 108.044029 12892.93457 117.044922 115770.398438 118.05304 11680.212891 120.04435 31314.705078 120.056648 16978.984375 133.052109 32963.355469 135.054825 54182.378906 136.039261 87835.75 148.03894 75019.351562 163.050415 35236.503906 164.034119 366493.65625 164.04718 21910.603516 166.049728 753705.8125 166.064087 21239.484375 166.07103 13633.383789 168.028931 861136.875 181.027695 26914.394531 181.060562 4156707.75 182.044937 14833.84668 183.12056 11583.667969 192.029236 38048.6875 195.076309 1059891.125 200.236969 286646.3125 209.054703 21529.367188 210.024918 13193.162109 210.03949 554953.3125 210.22171 27059.082031 223.070892 61056.863281 227.065918 416050.78125 254.284302 25436.210938 256.227539 14463.328125 363.169556 78569.804688 363.263641 11382603.0 363.337097 55051.964844 363.358795 76818.40625 391.258881 43964.023438 409.124329 31458.501953 409.156677 93602.257812 409.178955 82505.679688 409.269226 13765903.0 409.357574 52722.179688 409.382843 99370.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016353595 PEPMASS=373.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C24H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27-2)19-23(21)24/h14-15,19-20,25-26H,3-13,16-18H2,1-2H3 INCHIAUX=GBCMOUHZKWNQHA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353595 SCANS=10568 64.425522 91952.804688 70.793549 109370.007812 82.752541 94725.664062 84.08139 96883.046875 92.5495 483677.4375 100.050346 105212.007812 112.442558 104066.429688 130.065536 138265.125 131.073013 202737.25 143.073074 378919.78125 144.081238 233459.78125 147.067673 255132.234375 148.075363 1260374.875 157.859772 115704.03125 159.067764 1414816.375 162.091141 15906380.0 174.059708 474621.71875 174.067078 438128.125 174.091187 72356464.0 174.122177 334121.4375 184.974579 102893.367188 212.236954 22682230.0 221.778107 115957.4375 356.286194 967562.75 373.271027 169821.890625 373.320251 13705039.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353596 PEPMASS=373.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C24H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27-2)19-23(21)24/h14-15,19-20,25-26H,3-13,16-18H2,1-2H3 INCHIAUX=GBCMOUHZKWNQHA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353596 SCANS=10569 60.507851 54197.109375 62.57959 58172.902344 76.627571 59932.308594 92.552368 464790.78125 98.857719 68472.25 102.047203 70340.335938 130.065048 105943.132812 131.072998 156795.859375 143.072815 294116.375 147.068039 192743.6875 147.079758 95670.070312 148.075592 1089090.0 152.516373 69729.851562 159.067703 1151045.125 162.091187 12977759.0 174.059799 365215.875 174.066895 245746.296875 174.091217 60295384.0 174.122711 351255.71875 177.937469 73447.789062 194.587173 77068.28125 202.572372 64711.445312 212.237015 18319494.0 226.253754 88614.984375 356.285675 180027.390625 373.320801 11541885.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353597 PEPMASS=373.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C24H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27-2)19-23(21)24/h14-15,19-20,25-26H,3-13,16-18H2,1-2H3 INCHIAUX=GBCMOUHZKWNQHA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353597 SCANS=10570 60.05629 32105.773438 60.14267 8290.506836 69.070671 11583.898438 73.983871 9805.642578 80.604393 9044.206055 84.076317 19665.382812 84.081383 438512.625 85.065163 9908.119141 85.078987 13911.672852 85.084663 221157.4375 86.088097 23646.955078 86.096916 98752.0625 87.100159 49857.800781 87.687057 9696.048828 92.552002 43393.820312 93.334869 24565.328125 99.091682 56623.261719 100.095413 30493.216797 102.09182 11750.5625 111.092117 34611.632812 112.076019 69381.6875 113.079086 50952.363281 121.064987 11106.325195 124.107803 10890.853516 126.102692 95490.84375 127.086617 88294.375 127.106323 96001.234375 128.090134 78502.617188 128.109528 16082.279297 128.11824 207130.765625 129.092163 19153.580078 129.122009 114980.515625 130.086319 27453.302734 130.125305 16128.078125 131.089233 13980.021484 132.065521 20529.740234 137.090729 10747.165039 144.113083 1002043.625 145.11705 749694.0 146.118576 234302.296875 154.097824 22008.304688 155.10083 35187.089844 159.068115 13115.166016 160.073578 20808.791016 162.054688 20985.017578 162.091171 110980.125 172.107773 43549.921875 173.111557 65695.492188 174.091202 534691.25 174.113327 26171.953125 180.022797 9554.007812 201.241211 12790.876953 207.501328 11084.119141 212.236969 182679.4375 226.252716 36158.964844 252.268021 13608.262695 266.283722 83090.28125 267.287445 127328.992188 268.291718 388580.90625 269.303009 222327.921875 270.306366 654208.6875 286.299835 14961.194336 295.301605 40674.363281 298.274902 11211.668945 308.306793 17656.984375 310.314087 65776.34375 311.302887 14196.637695 312.328033 62002.304688 313.317017 208595.8125 314.266663 9543.998047 314.295532 622608.6875 327.347382 28612.605469 328.352814 18650.380859 329.353851 134333.5 330.479828 11128.152344 331.322662 33910.496094 337.321411 17454.248047 355.332947 12904.75293 356.317352 269685.78125 373.244232 45119.316406 373.343719 7002899.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353598 PEPMASS=373.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C24H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-18-16-21-20-26-24-15-14-22(27-2)19-23(21)24/h14-15,19-20,25-26H,3-13,16-18H2,1-2H3 INCHIAUX=GBCMOUHZKWNQHA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:5219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353598 SCANS=10571 55.739601 3545.692139 58.247749 4176.886719 61.992908 3636.514648 62.346909 4719.945801 75.91925 4070.35376 79.652023 3877.937256 88.52758 4216.626953 89.483932 4615.26709 91.057961 4364.779785 92.549187 14047.347656 92.555313 8473.702148 101.792587 4609.593262 133.114685 4342.912598 137.113419 4729.90625 143.074158 4988.521484 143.177612 4711.38916 148.075745 9360.027344 159.067917 14084.494141 162.054932 7570.59082 162.091232 117616.90625 174.091248 564558.5 212.237259 159727.078125 212.257477 10082.614258 226.252197 7444.064453 251.140091 5438.008789 252.701416 5903.912598 366.523132 5182.060059 373.276611 7471.388672 373.320709 98686.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016353599 PEPMASS=313.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Tridecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C18H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-22-18(19)20/h21H,2-17H2,1H3,(H4,19,20,22) INCHIAUX=RWVSVBQXAJBQTK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353599 SCANS=10572 52.143791 242408.828125 52.185841 199227.5625 54.08836 242773.265625 55.1791 213957.015625 55.920101 220405.1875 58.045818 241391.578125 60.056412 982247.875 63.57029 324416.75 69.834579 255462.46875 71.203758 234106.5625 72.077797 470684.15625 72.081497 4712775.5 92.499847 229043.203125 92.552757 481490.71875 97.076561 3558046.5 113.448021 268980.875 114.102852 53339724.0 148.269836 287333.71875 183.768875 257340.28125 254.28389 135192672.0 254.353683 390811.3125 279.370178 279944.78125 296.306915 2061260.125 313.332031 60440260.0 334.981995 271642.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016353600 PEPMASS=313.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Tridecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C18H40N4/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-16-13-14-17-22-18(19)20/h21H,2-17H2,1H3,(H4,19,20,22) INCHIAUX=RWVSVBQXAJBQTK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353600 SCANS=10573 56.099258 26829.197266 60.056461 170743.46875 63.57029 36117.859375 72.077827 53988.851562 72.081497 584855.4375 92.554077 55347.730469 97.076431 411000.15625 114.102798 7495987.5 138.217392 34514.328125 152.091614 35483.660156 175.424026 34623.429688 226.851425 36476.84375 242.532028 35954.949219 254.283798 17706832.0 254.338013 84137.265625 296.306885 257190.984375 313.33194 9354461.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353601 PEPMASS=313.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Tridecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C18H40N4/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-18(20)22-17-14-12-15-19/h2-17,19H2,1H3,(H3,20,21,22) INCHIAUX=YFOWCGKYGTWRAM-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353601 SCANS=10574 52.143791 242408.828125 52.185841 199227.5625 54.08836 242773.265625 55.1791 213957.015625 55.920101 220405.1875 58.045818 241391.578125 60.056412 982247.875 63.57029 324416.75 69.834579 255462.46875 71.203758 234106.5625 72.077797 470684.15625 72.081497 4712775.5 92.499847 229043.203125 92.552757 481490.71875 97.076561 3558046.5 113.448021 268980.875 114.102852 53339724.0 148.269836 287333.71875 183.768875 257340.28125 254.28389 135192672.0 254.353683 390811.3125 279.370178 279944.78125 296.306915 2061260.125 313.332031 60440260.0 334.981995 271642.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016353602 PEPMASS=313.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Tridecanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C18H40N4/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-18(20)22-17-14-12-15-19/h2-17,19H2,1H3,(H3,20,21,22) INCHIAUX=YFOWCGKYGTWRAM-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353602 SCANS=10575 56.099258 26829.197266 60.056461 170743.46875 63.57029 36117.859375 72.077827 53988.851562 72.081497 584855.4375 92.554077 55347.730469 97.076431 411000.15625 114.102798 7495987.5 138.217392 34514.328125 152.091614 35483.660156 175.424026 34623.429688 226.851425 36476.84375 242.532028 35954.949219 254.283798 17706832.0 254.338013 84137.265625 296.306885 257190.984375 313.33194 9354461.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353603 PEPMASS=359.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-18(20)22-25-15-13-16(19)17(23)24/h16H,2-15,19H2,1H3,(H,23,24)(H3,20,21,22)/t16-/m0/s1 INCHIAUX=JDMBVUJVMIHQQG-INIZCTEOSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353603 SCANS=10576 63.189949 153832.34375 63.498531 134478.453125 70.065697 306513.28125 72.045143 1453257.5 73.568787 142057.28125 76.051086 748738.9375 84.164902 158743.5 88.039574 183863.734375 92.553131 212564.171875 102.055199 216746.359375 113.31279 149883.859375 116.082047 1125735.625 117.069847 182265.25 118.050056 11872472.0 160.071548 36915624.0 178.86441 168239.984375 212.235413 356818.59375 238.252625 22281454.0 240.26889 225369.546875 256.262115 243149.65625 284.258057 5432864.0 300.253601 780815.5 317.276154 214416.734375 359.301117 29770380.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353604 PEPMASS=359.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-18(20)22-25-15-13-16(19)17(23)24/h16H,2-15,19H2,1H3,(H,23,24)(H3,20,21,22)/t16-/m0/s1 INCHIAUX=JDMBVUJVMIHQQG-INIZCTEOSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353604 SCANS=10577 58.04076 8751.208984 65.233307 7940.63623 70.065582 25855.478516 72.042053 7536.104492 72.045059 86235.960938 73.552078 8812.448242 74.060532 15692.876953 76.051178 88721.414062 88.039543 13746.21582 90.777092 8317.797852 92.553177 11354.504883 116.081909 73884.625 117.069977 11727.120117 118.050049 789607.125 118.05735 13822.101562 148.075195 19776.972656 160.071564 2349864.75 168.77858 9608.858398 188.436707 9249.941406 212.236893 76847.265625 231.339966 8737.525391 238.25264 1528355.0 238.277939 17429.28125 256.226959 14807.814453 256.262817 22633.851562 284.258118 350233.15625 284.289551 11455.783203 300.252167 51897.25 327.81778 10074.643555 359.301208 1582407.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353605 PEPMASS=359.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C18H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16(17(23)24)13-15-25-22-18(19)20/h16,21H,2-15H2,1H3,(H,23,24)(H4,19,20,22)/t16-/m0/s1 INCHIAUX=VGMRALDYBXLDLB-INIZCTEOSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353605 SCANS=10578 63.189949 153832.34375 63.498531 134478.453125 70.065697 306513.28125 72.045143 1453257.5 73.568787 142057.28125 76.051086 748738.9375 84.164902 158743.5 88.039574 183863.734375 92.553131 212564.171875 102.055199 216746.359375 113.31279 149883.859375 116.082047 1125735.625 117.069847 182265.25 118.050056 11872472.0 160.071548 36915624.0 178.86441 168239.984375 212.235413 356818.59375 238.252625 22281454.0 240.26889 225369.546875 256.262115 243149.65625 284.258057 5432864.0 300.253601 780815.5 317.276154 214416.734375 359.301117 29770380.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353606 PEPMASS=359.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C18H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-21-16(17(23)24)13-15-25-22-18(19)20/h16,21H,2-15H2,1H3,(H,23,24)(H4,19,20,22)/t16-/m0/s1 INCHIAUX=VGMRALDYBXLDLB-INIZCTEOSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353606 SCANS=10579 58.04076 8751.208984 65.233307 7940.63623 70.065582 25855.478516 72.042053 7536.104492 72.045059 86235.960938 73.552078 8812.448242 74.060532 15692.876953 76.051178 88721.414062 88.039543 13746.21582 90.777092 8317.797852 92.553177 11354.504883 116.081909 73884.625 117.069977 11727.120117 118.050049 789607.125 118.05735 13822.101562 148.075195 19776.972656 160.071564 2349864.75 168.77858 9608.858398 188.436707 9249.941406 212.236893 76847.265625 231.339966 8737.525391 238.25264 1528355.0 238.277939 17429.28125 256.226959 14807.814453 256.262817 22633.851562 284.258118 350233.15625 284.289551 11455.783203 300.252167 51897.25 327.81778 10074.643555 359.301208 1582407.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353607 PEPMASS=336.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-17-15-19-13-14-20(23)21(24)18-19/h13-14,18,22-24H,2-12,15-17H2,1H3 INCHIAUX=YWRHVFVPLHLPKK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353607 SCANS=10580 56.601608 90854.25 56.917042 118181.828125 57.070789 188519.921875 61.730339 97643.515625 69.000847 113786.929688 71.086189 126564.765625 75.602623 121606.742188 84.071617 180348.5625 85.101791 185972.71875 91.054733 982489.875 92.552513 491911.28125 104.139999 128163.226562 109.064911 122958.671875 119.049393 1210105.125 132.910843 118567.609375 137.059631 28928688.0 142.08873 122276.84375 200.218124 262854.6875 200.237167 7837689.5 200.256195 186673.59375 212.237 2381297.75 254.285416 156483.84375 336.289215 42554260.0 336.323334 935640.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016353608 PEPMASS=336.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-17-15-19-13-14-20(23)21(24)18-19/h13-14,18,22-24H,2-12,15-17H2,1H3 INCHIAUX=YWRHVFVPLHLPKK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:5211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353608 SCANS=10581 50.255821 3748.964355 52.241112 3408.849854 53.081772 4213.412109 53.366489 3419.020752 55.80201 3437.453125 71.085823 5680.973145 85.101692 4832.111328 89.060188 12104.176758 91.054848 10772.216797 92.549988 5646.974609 93.279961 4109.974121 99.809799 3928.560303 108.006813 4043.139648 110.959068 4002.960693 117.069939 4617.737793 119.048897 11726.262695 131.519547 3964.410645 137.059631 264021.28125 140.350708 4906.429199 151.096436 28343.636719 160.678925 4057.145264 187.828918 4703.168945 200.237366 57469.238281 212.237335 21663.646484 271.925537 4605.805176 297.66864 4936.703613 313.179688 4305.141602 336.289062 337335.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353609 PEPMASS=336.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C21H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-17-15-19-13-14-20(23)21(24)18-19/h13-14,18,22-24H,2-12,15-17H2,1H3 INCHIAUX=YWRHVFVPLHLPKK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353609 SCANS=10582 55.946159 4251.435547 57.070679 11130.152344 71.086311 17660.861328 85.101768 14296.540039 91.054764 77905.6875 92.549187 14585.271484 92.55529 10277.22168 93.045593 4821.707031 102.05677 4249.54541 105.070389 23152.625 109.065018 10164.691406 119.049263 94747.015625 122.06002 11179.058594 123.091743 7450.022461 134.060043 23500.650391 134.096207 9150.506836 136.029572 10311.430664 136.039261 123823.773438 137.059631 1880309.75 137.081207 7742.486328 138.055023 6159.916016 146.059845 12484.938477 148.987701 5457.994629 150.054871 19203.037109 154.049606 27139.224609 159.407043 4712.28125 160.07576 10521.5625 164.107071 33752.355469 200.237137 477216.1875 200.25618 12123.126953 212.237045 135268.984375 221.638519 5717.455566 228.231293 9721.180664 254.283997 8339.208984 290.246887 6824.15918 290.275513 6433.683594 300.231964 208090.484375 300.267059 8139.068359 304.291656 21754.283203 318.242371 357189.84375 318.279907 13349.856445 330.182983 5410.728027 336.181549 33330.175781 336.252228 313999.40625 336.288879 2208378.5 336.320465 44957.355469 336.331665 38307.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016353610 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17(19)20/h18H,2-16H2,1H3,(H,19,20) INCHIAUX=JVKAVKYYVYZXOO-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353610 SCANS=10583 57.070709 442678.40625 66.166237 123030.179688 70.084152 120450.53125 71.086182 526234.375 85.101509 443166.1875 86.055511 187938.671875 86.060654 4695270.0 87.044594 3975375.25 92.551048 508701.34375 128.595276 118074.234375 165.478134 138670.15625 177.030716 151065.765625 200.237076 2872319.25 200.25441 233202.203125 268.263123 1319779.875 286.273621 46108168.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353611 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17(19)20/h18H,2-16H2,1H3,(H,19,20) INCHIAUX=JVKAVKYYVYZXOO-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353611 SCANS=10584 53.095459 25360.59375 54.174229 27113.699219 57.07074 195811.078125 71.086227 256914.515625 71.567627 35868.613281 85.101852 166040.109375 86.060638 2122914.25 86.0653 36320.917969 87.044632 1709812.75 87.04908 23117.666016 87.050133 50289.738281 90.523811 32607.314453 92.549431 67939.515625 92.55497 69357.445312 104.070923 64816.253906 116.283478 28806.193359 200.218216 52991.199219 200.237183 1336507.125 268.263153 776442.75 286.207153 159385.671875 286.222595 88675.9375 286.273651 22916186.0 286.33963 156363.4375 294.750366 34199.292969 305.827759 38781.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016353612 PEPMASS=294.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C18H35N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-18-16-20-17-21-18/h16-17,19H,2-15H2,1H3,(H,20,21) INCHIAUX=FCUGSZDGJSPCMV-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353612 SCANS=10585 56.4897 149777.375 71.534332 161087.0 73.571419 244524.109375 83.060997 34038988.0 92.552788 1303466.625 95.055847 124729.3125 95.060883 7861004.5 112.087471 465931.84375 150.395065 159824.6875 162.545441 158074.953125 200.237473 1853674.0 209.166168 193042.859375 212.237091 7887613.5 250.252945 178197.78125 292.272827 1134026.25 294.22052 919591.1875 294.2901 159913040.0 294.359741 1031541.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353613 PEPMASS=294.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C18H35N3/c1-2-3-4-5-6-7-8-9-10-11-12-14-19-15-13-18-16-20-17-21-18/h16-17,19H,2-15H2,1H3,(H,20,21) INCHIAUX=FCUGSZDGJSPCMV-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353613 SCANS=10586 57.266941 703272.75 65.710777 770680.9375 69.040604 717713.375 69.825569 670107.4375 72.940453 784959.875 73.571648 1269905.75 77.807732 669477.1875 79.761253 769226.1875 82.053886 1041767.125 83.060966 109108280.0 83.065262 1724901.5 92.549202 1376736.75 95.054993 1724211.875 95.060791 27892338.0 95.066856 1104106.75 112.087227 2305115.75 121.111961 863713.6875 160.979385 856716.4375 200.236771 6500228.5 212.236877 22920760.0 249.102341 930364.0 254.449295 771881.5625 259.964691 823412.75 272.515717 922699.875 292.274506 5434929.0 294.220245 3647819.5 294.289917 580596224.0 305.522888 791693.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016353614 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-23-18(19(25)26)15-12-14-17-24-20(21)22/h18,23H,2-17H2,1H3,(H,25,26)(H4,21,22,24)/t18-/m0/s1 INCHIAUX=BGAUSYDUCIIOCQ-SFHVURJKSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353614 SCANS=10587 54.588249 269842.0625 60.056339 1402275.0 69.070633 367111.9375 76.318764 289168.25 78.796082 276946.96875 84.081383 20099262.0 84.08567 288553.53125 85.065308 696579.1875 86.09697 4538008.0 92.554131 988903.0 92.83284 391256.78125 99.092003 2052323.25 111.091537 1556695.0 112.075928 2801222.25 124.087341 443965.1875 126.102547 4931882.5 127.08667 5652525.5 128.11824 11530882.0 130.086121 1993841.0 134.683365 340978.78125 136.086365 538089.5 144.113037 61802124.0 154.097565 2553525.5 172.107941 5076621.5 200.237228 1061120.625 246.092392 315119.71875 263.952911 332825.09375 266.26001 207806.53125 266.283783 16403806.0 268.270203 644637.0 268.2995 31815022.0 284.29541 511201.71875 285.325531 466679.6875 293.295258 1203263.0 297.442596 374932.96875 308.306549 2200358.0 310.275848 610323.375 310.321167 4072384.5 311.305084 8673035.0 312.252411 675105.8125 312.289215 18076720.0 327.347229 4271087.0 329.315216 975889.5 353.326508 392119.0 354.311188 6772307.0 371.337463 147940928.0 371.434174 937408.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353615 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-23-18(19(25)26)15-12-14-17-24-20(21)22/h18,23H,2-17H2,1H3,(H,25,26)(H4,21,22,24)/t18-/m0/s1 INCHIAUX=BGAUSYDUCIIOCQ-SFHVURJKSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353615 SCANS=10588 53.676048 52980.636719 57.579491 55382.097656 58.974251 54505.390625 59.328239 51948.035156 60.056461 150432.390625 63.13673 58243.003906 63.258801 50154.171875 67.233017 61278.480469 68.255081 58730.179688 71.788834 56135.003906 73.755478 64746.199219 80.055748 59825.777344 84.076393 115336.632812 84.081352 2482496.0 86.096939 490140.0625 92.551842 419457.90625 94.558548 60466.1875 99.091911 233697.46875 111.091988 190155.75 112.075729 401908.5625 120.979103 67977.804688 126.102577 630096.0625 127.086594 613588.75 128.118256 1208423.875 130.085739 163644.640625 144.113052 7420185.0 154.097229 213772.8125 160.074478 62162.929688 172.107864 510073.0625 174.091202 106971.640625 200.107788 65431.414062 200.236389 136452.375 266.283997 1922572.0 268.26947 108848.679688 268.29953 3821537.0 268.329224 146492.65625 293.295135 142858.328125 294.276276 68804.734375 308.305603 279573.15625 309.292206 78694.304688 310.321594 406009.25 311.305237 1232518.875 312.289246 2341722.0 327.347595 604951.5 329.315033 121863.898438 342.278931 230217.765625 353.322083 77139.429688 354.278137 1164622.0 354.312439 711831.625 371.337494 23476036.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353616 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-23-20(22)24-17-14-12-15-18(21)19(25)26/h18H,2-17,21H2,1H3,(H,25,26)(H3,22,23,24)/t18-/m0/s1 INCHIAUX=HKIYFUWWIXFHFV-SFHVURJKSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353616 SCANS=10589 54.588249 269842.0625 60.056339 1402275.0 69.070633 367111.9375 76.318764 289168.25 78.796082 276946.96875 84.081383 20099262.0 84.08567 288553.53125 85.065308 696579.1875 86.09697 4538008.0 92.554131 988903.0 92.83284 391256.78125 99.092003 2052323.25 111.091537 1556695.0 112.075928 2801222.25 124.087341 443965.1875 126.102547 4931882.5 127.08667 5652525.5 128.11824 11530882.0 130.086121 1993841.0 134.683365 340978.78125 136.086365 538089.5 144.113037 61802124.0 154.097565 2553525.5 172.107941 5076621.5 200.237228 1061120.625 246.092392 315119.71875 263.952911 332825.09375 266.26001 207806.53125 266.283783 16403806.0 268.270203 644637.0 268.2995 31815022.0 284.29541 511201.71875 285.325531 466679.6875 293.295258 1203263.0 297.442596 374932.96875 308.306549 2200358.0 310.275848 610323.375 310.321167 4072384.5 311.305084 8673035.0 312.252411 675105.8125 312.289215 18076720.0 327.347229 4271087.0 329.315216 975889.5 353.326508 392119.0 354.311188 6772307.0 371.337463 147940928.0 371.434174 937408.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353617 PEPMASS=371.338 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Tridecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H42N4O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-23-20(22)24-17-14-12-15-18(21)19(25)26/h18H,2-17,21H2,1H3,(H,25,26)(H3,22,23,24)/t18-/m0/s1 INCHIAUX=HKIYFUWWIXFHFV-SFHVURJKSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353617 SCANS=10590 53.676048 52980.636719 57.579491 55382.097656 58.974251 54505.390625 59.328239 51948.035156 60.056461 150432.390625 63.13673 58243.003906 63.258801 50154.171875 67.233017 61278.480469 68.255081 58730.179688 71.788834 56135.003906 73.755478 64746.199219 80.055748 59825.777344 84.076393 115336.632812 84.081352 2482496.0 86.096939 490140.0625 92.551842 419457.90625 94.558548 60466.1875 99.091911 233697.46875 111.091988 190155.75 112.075729 401908.5625 120.979103 67977.804688 126.102577 630096.0625 127.086594 613588.75 128.118256 1208423.875 130.085739 163644.640625 144.113052 7420185.0 154.097229 213772.8125 160.074478 62162.929688 172.107864 510073.0625 174.091202 106971.640625 200.107788 65431.414062 200.236389 136452.375 266.283997 1922572.0 268.26947 108848.679688 268.29953 3821537.0 268.329224 146492.65625 293.295135 142858.328125 294.276276 68804.734375 308.305603 279573.15625 309.292206 78694.304688 310.321594 406009.25 311.305237 1232518.875 312.289246 2341722.0 327.347595 604951.5 329.315033 121863.898438 342.278931 230217.765625 353.322083 77139.429688 354.278137 1164622.0 354.312439 711831.625 371.337494 23476036.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353618 PEPMASS=380.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C22H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-19(22(26)27)16-18-13-14-20(24)21(25)17-18/h13-14,17,19,23-25H,2-12,15-16H2,1H3,(H,26,27) INCHIAUX=HGDLEGIDXPALBQ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353618 SCANS=10591 53.164021 33775.414062 57.07069 128097.8125 57.073349 33900.621094 60.045021 42406.589844 60.800629 39385.058594 61.300282 33681.929688 63.50013 41925.980469 64.736473 35237.257812 65.039436 35831.730469 71.086327 190283.296875 85.101677 238741.453125 88.039841 704421.75 91.05452 45703.183594 92.550873 47083.601562 95.068253 45508.164062 97.257874 39884.5 106.276466 40684.144531 107.049454 224360.28125 108.646912 41704.960938 111.044563 273691.09375 117.089111 35601.34375 117.792183 52245.136719 119.048576 56192.78125 125.06031 63016.832031 135.044006 2595911.75 135.054794 57053.429688 137.059647 613247.9375 139.02771 102461.078125 139.038864 4041833.5 139.049789 105909.203125 148.712265 37904.425781 149.059479 80085.257812 152.070587 1933283.875 152.080368 28317.197266 163.038788 1374978.0 166.08609 870878.75 181.025513 57386.214844 181.049332 2950918.75 194.081436 60779.601562 198.075958 218451.3125 198.220901 65734.921875 200.237076 3588428.25 200.256088 85722.304688 212.236633 75099.125 256.226624 933446.875 283.063477 51041.632812 334.191284 108031.773438 334.27356 20007920.0 339.469055 42283.167969 362.267975 96426.195312 380.180267 126203.179688 380.200104 141467.46875 380.278961 27998382.0 380.380371 174100.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353619 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C19H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19(21)22)16-17(2)3/h17-18,20H,4-16H2,1-3H3,(H,21,22) INCHIAUX=GZKSAXZIXJOPSS-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353619 SCANS=10592 57.070648 597763.3125 59.666512 175065.53125 67.073822 192089.296875 71.086166 639211.125 75.396202 168542.21875 78.574577 260213.890625 79.396408 150685.265625 85.101868 429586.3125 86.092003 170953.1875 86.097023 4314532.5 92.551086 766203.3125 100.112473 550134.5 106.111511 176961.375 108.832298 171178.515625 110.666206 185715.265625 132.101852 1236825.75 139.853149 170557.46875 145.057571 164488.609375 207.500168 173431.25 211.551453 205875.390625 212.23674 750933.3125 226.252548 722461.8125 250.117386 161788.109375 268.23996 771476.5625 268.251678 666577.75 268.299561 113146680.0 268.347107 667057.6875 268.359192 720912.8125 314.229065 767549.3125 314.2435 456098.46875 314.30484 92417016.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353620 PEPMASS=314.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C19H39NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19(21)22)16-17(2)3/h17-18,20H,4-16H2,1-3H3,(H,21,22) INCHIAUX=GZKSAXZIXJOPSS-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:919 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353620 SCANS=10593 53.929531 4788.565918 57.070999 7074.29541 57.770519 5265.529297 60.05645 40285.207031 63.820961 8269.174805 72.077461 5117.19043 72.08152 150580.09375 73.084923 39464.929688 78.582588 5225.982422 78.795288 5910.97168 83.278122 5127.442871 84.082573 6477.14502 86.097054 8184.558105 92.550339 17703.751953 92.555313 5723.889648 92.688988 4914.432617 96.665031 4855.446777 97.076393 92259.25 98.074181 7709.104492 98.079597 32442.769531 100.111816 5278.563477 114.086349 8447.141602 114.102829 1571785.375 115.099564 91702.601562 115.106354 530185.9375 128.512802 5349.210449 132.065659 8432.826172 150.389648 5834.186523 212.23616 9018.961914 254.28389 569460.0 255.231613 32449.412109 255.287231 4834514.5 255.331268 20268.912109 255.343079 27408.367188 268.263489 102244.773438 268.299622 278391.78125 268.328644 9038.625 272.31366 5813.431152 297.308716 79895.710938 314.241455 6922.401855 314.268646 298979.65625 314.306488 161990.296875 314.335327 2381645.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353621 PEPMASS=322.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20) INCHIAUX=CYFFODIHETYZKW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353621 SCANS=10594 57.070919 1536120.625 58.06599 1629452.875 71.086273 1667074.625 73.460052 237944.078125 80.558823 302366.75 85.101723 1355227.875 121.065117 677477.625 122.027222 951851.125 122.068489 679797.9375 123.070671 256278.65625 138.02179 489910.0 140.037506 55000740.0 140.294586 285709.0 202.539597 275092.75 226.252579 6649034.0 240.268127 2059143.125 245.390579 262310.03125 258.413666 266656.90625 322.162079 1756058.375 322.240692 244143024.0 322.302734 1615231.875 322.319672 1620928.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353622 PEPMASS=322.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20) INCHIAUX=CYFFODIHETYZKW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353622 SCANS=10595 51.173168 172284.640625 57.07074 871924.0625 58.065929 856252.9375 71.086357 948089.6875 75.713341 168967.4375 78.16935 196783.359375 80.559189 276174.03125 85.101807 844377.3125 92.551949 961464.375 122.027412 497829.625 128.592941 215104.4375 140.037491 28317578.0 171.55571 223557.015625 212.898727 213174.390625 226.252792 4234764.0 240.2686 902767.0 264.080505 202023.6875 291.925598 223750.53125 293.772888 196418.3125 304.083618 224468.984375 322.161621 1224323.125 322.177948 1109341.625 322.240692 171263936.0 322.303528 709870.375 322.319855 1074570.125 339.427094 217592.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016353623 PEPMASS=322.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20) INCHIAUX=CYFFODIHETYZKW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1491 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353623 SCANS=10596 57.07061 75859.992188 57.953209 25806.09375 58.0658 59255.914062 60.993019 26687.550781 68.619652 26595.78125 71.086281 60770.132812 80.559227 49325.273438 85.101608 60668.355469 92.551064 35588.71875 99.720131 28713.246094 117.797928 27144.583984 121.065567 31565.65625 122.068497 49048.632812 140.037521 2378805.5 226.252975 294428.28125 240.267822 83879.867188 294.290131 65578.140625 321.002197 30575.503906 322.162842 95033.320312 322.240692 14419179.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353624 PEPMASS=322.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20) INCHIAUX=CYFFODIHETYZKW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:5220 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353624 SCANS=10597 52.12632 3850.564453 56.75499 3231.130859 57.070629 7831.652832 63.102081 3187.262451 71.086197 8620.594727 85.102112 4751.450195 92.54921 13319.233398 92.55558 7916.725098 133.041199 4689.322754 140.037476 154043.03125 140.045898 2646.074707 151.096252 6748.333008 176.753189 3861.666992 226.252594 25755.693359 239.665787 5001.260742 294.29007 5205.418457 322.240631 579781.25 322.300842 9956.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016353625 PEPMASS=344.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20) INCHIAUX=CYFFODIHETYZKW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353625 SCANS=10598 50.077721 36076.335938 51.496361 34766.777344 56.0504 242964.390625 57.07074 344816.84375 58.066021 71637.28125 60.879669 39191.828125 70.065826 379474.09375 71.086243 553082.9375 72.081398 144475.15625 74.060822 85514.460938 84.044792 43045.929688 84.081444 84064.875 85.101799 351050.4375 88.076248 151126.046875 91.682861 43602.207031 92.548317 148736.03125 92.554932 183721.265625 98.060539 163836.109375 102.055359 1316889.125 102.061852 27161.414062 112.928017 46762.195312 116.070808 1103249.75 117.069969 104380.015625 118.065193 129374.070312 119.06852 72088.648438 130.977234 153842.78125 132.08075 867128.6875 133.084213 512065.96875 133.852982 44064.855469 144.080658 9777129.0 145.049622 477869.21875 145.084137 6951284.5 162.019485 62695.054688 198.221832 86930.242188 212.236938 4401532.0 213.240341 6540399.0 216.764282 62029.644531 218.996338 55452.261719 226.253098 122277.070312 238.216888 61516.710938 238.252533 3450273.75 240.268112 2223503.75 240.293488 61828.785156 256.262787 1659887.75 266.247589 1655074.375 266.274933 46980.703125 282.241455 62695.9375 284.257904 18844660.0 298.273254 1066360.5 302.233612 92243.695312 302.268463 2190579.75 326.268066 278132.125 344.222198 16936666.0 344.278015 8999519.0 344.314148 4158370.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353626 PEPMASS=344.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C16H35NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-21(18,19)20/h3-16H2,1-2H3,(H,18,19,20) INCHIAUX=CYFFODIHETYZKW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:1476 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353626 SCANS=10599 52.672909 5699.801758 56.05022 9993.329102 57.07058 16316.142578 58.065922 13099.420898 60.27562 5262.379395 60.66016 6234.226562 61.42886 5205.72998 63.609951 5802.428711 70.065758 15778.898438 71.08606 25371.490234 72.081261 21560.904297 85.101547 14698.890625 86.05365 13720.43457 90.227959 6072.979004 92.547867 14488.254883 92.554024 31951.972656 97.414528 6856.914551 98.060402 10083.183594 102.055443 56513.707031 112.111969 6454.097656 116.07106 42678.386719 117.06974 21532.191406 118.065483 9103.831055 130.977142 46670.519531 132.080826 66648.085938 133.084106 35200.6875 144.069138 15934.466797 144.080765 660481.5 144.090332 10364.189453 145.049347 20059.775391 145.084274 507177.90625 160.0755 42511.847656 162.019485 35326.589844 168.068665 41677.039062 205.750427 7597.963867 212.237167 365980.96875 213.240448 480208.6875 226.134247 7678.987305 226.252792 38413.90625 238.252686 141005.046875 240.268295 713814.3125 248.09201 7040.393066 256.263184 72283.34375 266.247162 74402.648438 284.258118 930136.0 288.640961 6974.979492 298.273529 64833.070312 302.23819 12414.460938 302.268799 110573.71875 326.269043 17964.269531 342.206818 12651.78125 344.136322 50634.796875 344.222748 7824157.5 344.275452 354805.75 344.313843 371279.78125 344.380219 9134.239258 344.403381 7074.880859 END IONS BEGIN IONS TITLE=CCMSLIB00016353627 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C19H37NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19(22)23)16(2)24-17(3)21/h16,18,20H,4-15H2,1-3H3,(H,22,23)/t16-,18+/m1/s1 INCHIAUX=CHGZFUDXGXPMDM-AEFFLSMTSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353627 SCANS=10600 56.047939 25368.169922 56.05035 225472.390625 57.068192 32003.615234 57.070789 416946.65625 58.065941 43986.007812 69.070572 34111.5 70.065887 250553.65625 71.063721 30673.322266 71.082626 36377.878906 71.086273 485906.8125 71.090157 23299.773438 72.081444 97228.671875 72.979118 18839.742188 74.060707 83515.5625 75.730171 21254.611328 80.984489 19444.605469 83.049767 19656.814453 83.086143 27208.220703 84.045013 52276.75 84.081398 80685.789062 85.028999 29351.453125 85.101784 385211.28125 88.076233 124688.132812 88.955933 18353.015625 89.133476 20670.884766 92.549217 123415.882812 92.555496 48878.203125 97.101631 26323.525391 98.06057 141670.96875 102.055351 1138437.0 102.061287 26038.369141 112.112312 47299.710938 116.070808 855503.75 120.066254 22108.044922 126.127609 35133.347656 132.080719 202798.265625 133.084076 155455.25 144.080719 2754836.5 145.049561 298723.71875 145.084137 2057218.75 198.221985 52154.703125 212.237015 1043257.0 212.257507 50130.386719 213.218246 24725.302734 213.240402 1674938.625 219.001953 20439.167969 228.231918 38798.738281 238.252609 2823482.0 240.268326 236287.046875 256.263184 1410160.5 258.24176 34213.34375 266.247437 1294732.125 282.24176 33773.511719 284.192657 74581.578125 284.20752 50368.257812 284.257996 12361112.0 284.322601 93980.164062 298.273651 732880.1875 298.307526 31102.525391 302.268585 1466378.125 326.268402 156906.78125 344.211945 51145.308594 344.226868 54084.730469 344.278595 5759068.0 344.314514 1090775.125 349.619629 24716.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016353628 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C19H37NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-20-18(19(22)23)16(2)24-17(3)21/h16,18,20H,4-15H2,1-3H3,(H,22,23)/t16-,18+/m1/s1 INCHIAUX=CHGZFUDXGXPMDM-AEFFLSMTSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353628 SCANS=10601 50.991489 45389.730469 56.050369 464121.40625 57.07082 671546.375 58.065899 123690.585938 65.060379 47646.421875 68.845108 46662.8125 69.070847 59524.269531 70.065872 625370.25 71.063797 67107.421875 71.082657 59784.449219 71.086273 893971.5 72.08136 221022.0 74.060661 167725.609375 83.086037 82640.679688 84.04528 113684.3125 84.081467 132082.671875 85.028931 70305.351562 85.10183 660586.3125 88.076363 381881.40625 92.550201 427896.65625 92.55632 119829.585938 97.101723 66476.421875 98.060432 225476.15625 99.117104 108711.21875 100.561958 55581.972656 101.921013 65431.632812 102.048531 85500.976562 102.055367 2385742.25 112.112396 105878.804688 116.070847 1950585.75 116.498047 54854.449219 120.065964 93221.734375 123.417213 55181.363281 126.1278 100799.765625 132.080597 509211.125 133.084152 356783.90625 144.080734 6254908.0 144.092621 131148.3125 145.049713 818051.875 145.084213 4656655.5 181.345718 67230.984375 198.222488 129344.5625 200.23703 67229.515625 210.222961 78465.53125 212.237076 2681197.75 212.257462 121458.101562 213.240463 4258007.5 228.232178 104493.101562 238.25267 6086068.0 240.268188 653083.3125 245.613098 84495.28125 256.242004 72392.648438 256.263031 2922631.0 256.290527 107251.164062 266.218414 101591.546875 266.247559 2741459.25 284.258026 34279300.0 284.322815 253840.890625 298.273621 2349675.5 302.268768 3599995.25 302.295227 57207.425781 302.305023 78331.992188 326.268463 512812.1875 344.226654 350112.5 344.278717 17588244.0 344.314362 2331813.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353629 PEPMASS=402.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C21H39NO6/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-18(21(26)27)15-17-28-20(25)14-13-19(23)24/h18,22H,2-17H2,1H3,(H,23,24)(H,26,27)/t18-/m0/s1 INCHIAUX=QVQRAGWOLHLQOY-SFHVURJKSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353629 SCANS=10602 56.050201 36906.785156 57.070881 34299.296875 70.062729 20453.271484 70.065872 234177.765625 71.085991 77229.679688 74.024223 43347.421875 74.060837 175192.875 84.044884 38959.261719 84.476067 20944.0625 85.101547 59823.914062 88.039993 111965.609375 92.552254 24857.992188 99.687973 20555.357422 101.02372 146102.890625 102.048553 29330.769531 102.055344 673501.1875 120.065536 100224.335938 137.949631 20019.068359 203.055161 75369.0 220.082153 32275.324219 238.252625 3936420.25 256.226959 102079.09375 256.263123 1522493.875 266.248016 35984.773438 266.453125 23039.748047 284.258026 6007917.0 302.268616 2069253.625 308.22583 37725.515625 402.175842 60583.136719 402.284607 10158162.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353630 PEPMASS=304.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Tridecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C21H37N/c1-2-3-4-5-6-7-8-9-10-11-15-19-22-20-18-21-16-13-12-14-17-21/h12-14,16-17,22H,2-11,15,18-20H2,1H3 INCHIAUX=DBLWIVCGXYFVEL-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353630 SCANS=10603 54.34407 816582.8125 56.56971 625102.125 57.070789 1160169.375 60.5289 729192.8125 71.086197 2227557.5 76.074013 1460139.25 79.054703 1936619.5 85.101624 1256644.875 90.967278 778528.4375 92.550499 6960359.5 94.481796 856760.9375 103.054787 1742500.625 105.070213 301648544.0 112.736053 897353.5625 122.096497 2524508.5 146.096298 1137955.625 178.497559 876521.0625 212.236893 15217219.0 304.226593 5250309.0 304.243927 2905671.75 304.299347 728744896.0 304.371765 5075083.0 306.916107 1052199.75 319.32373 1164591.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353631 PEPMASS=359.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C23H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-16-24-17-15-20-19-25-23-14-13-21(26)18-22(20)23/h13-14,18-19,24-26H,2-12,15-17H2,1H3 INCHIAUX=MKHPQLVIILRGSH-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353631 SCANS=10604 52.32085 165740.5 60.415218 147862.15625 61.492489 140252.828125 64.601242 171409.015625 70.406082 155567.859375 92.54863 196531.578125 92.553871 365087.71875 106.755188 168656.140625 115.054497 320369.0625 127.198761 155769.15625 132.080978 598701.0625 134.06012 1169898.0 146.66803 169011.796875 148.075562 8316679.5 148.087662 193849.203125 160.047638 726389.625 160.054459 335600.03125 160.075516 88086096.0 160.102814 610395.6875 200.238068 198700.890625 212.221359 559389.8125 212.236969 29135376.0 342.269257 501989.5 359.305084 20337272.0 359.352203 309512.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353632 PEPMASS=308.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C15H33NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-20(17,18)19/h16H,2-15H2,1H3,(H,17,18,19) INCHIAUX=DIVCNEUFDJWIFS-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353632 SCANS=10605 50.267632 3990.529785 53.200199 3843.739746 57.070782 61349.882812 58.066029 6360.55127 63.31842 3931.623535 71.082626 4872.512207 71.086311 56437.003906 75.147972 3821.699707 77.055557 11569.634766 77.317352 4001.492188 85.101799 43908.539062 92.549271 10304.161133 92.554901 9545.964844 104.748703 4721.081055 104.981461 4925.095703 105.07032 8129.891113 108.011681 84477.375 112.201736 5766.341797 117.07003 118840.648438 122.096268 11748.855469 126.022011 795265.5625 137.059647 32379.6875 140.037491 64501.488281 149.107437 15897.71582 152.037796 26333.964844 160.075668 21281.916016 172.205887 7801.516602 187.1436 6525.659668 200.048492 5996.334961 208.140488 5149.243164 212.236267 26033.666016 226.252625 71410.570312 270.701965 4743.725586 276.163513 5646.526367 308.185944 8575.134766 308.224945 3045235.0 308.301086 180609.0 308.341064 9841.544922 END IONS BEGIN IONS TITLE=CCMSLIB00016353633 PEPMASS=343.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C23H38N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-24-19-17-21-20-25-23-16-13-12-15-22(21)23/h12-13,15-16,20,24-25H,2-11,14,17-19H2,1H3 INCHIAUX=MHZCNONGJKITGR-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353633 SCANS=10606 59.177319 101689.914062 59.44841 95555.585938 66.572952 104715.992188 75.037567 106880.3125 76.254631 112490.148438 82.277069 103365.882812 85.565964 102524.320312 92.553307 198821.859375 108.956573 147508.203125 112.285141 121792.96875 117.070129 229064.84375 118.065338 710912.5 132.080765 3967320.25 144.057175 353668.75 144.080688 53120024.0 144.104218 415941.5625 180.711838 122656.296875 183.276108 117524.382812 200.238464 174194.53125 212.236984 34287420.0 212.278915 158734.59375 226.251358 139160.5 343.310272 15780738.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353634 PEPMASS=343.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C23H38N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-24-19-17-21-20-25-23-16-13-12-15-22(21)23/h12-13,15-16,20,24-25H,2-11,14,17-19H2,1H3 INCHIAUX=MHZCNONGJKITGR-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353634 SCANS=10607 53.058411 86533.742188 55.046532 82555.796875 57.071339 88184.234375 58.380699 75919.679688 65.859573 77592.703125 72.005814 82386.65625 92.550636 963216.625 105.070007 103478.382812 117.070213 158853.8125 118.065247 735152.375 132.08078 4565505.5 143.07338 136309.53125 144.057205 459463.1875 144.062027 356491.25 144.080734 57825592.0 144.099686 277890.75 144.104263 424078.4375 144.111008 152499.90625 167.453751 91461.890625 200.236893 110314.90625 212.221405 600732.3125 212.237061 38840472.0 226.252762 178557.125 253.261703 133431.421875 269.97757 110249.921875 285.49057 97780.101562 343.223053 723403.125 343.310394 18310688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353635 PEPMASS=343.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C23H38N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-24-19-17-21-20-25-23-16-13-12-15-22(21)23/h12-13,15-16,20,24-25H,2-11,14,17-19H2,1H3 INCHIAUX=MHZCNONGJKITGR-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:621 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353635 SCANS=10608 66.670303 3889.895996 69.722633 4972.50293 72.276123 4429.114746 92.549103 19771.427734 92.555344 11337.396484 100.489952 5267.208008 117.070122 5240.282227 118.065437 18334.441406 128.359909 5261.090332 132.080795 148239.203125 132.8936 4636.183105 144.080734 2041877.5 144.104309 16983.111328 148.725861 4587.488281 155.058731 4815.337402 212.221527 21573.214844 212.237061 1334269.5 326.243652 19564.070312 343.310394 615921.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353636 PEPMASS=343.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C23H38N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-24-19-17-21-20-25-23-16-13-12-15-22(21)23/h12-13,15-16,20,24-25H,2-11,14,17-19H2,1H3 INCHIAUX=MHZCNONGJKITGR-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:5218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353636 SCANS=10609 55.467579 4018.111572 69.227127 4037.504395 70.159981 3740.180176 75.125572 4539.950684 81.098381 4342.0 92.551033 21342.494141 92.556 5663.182617 102.623596 4045.52832 102.74131 5702.598633 132.080429 29413.121094 144.080704 429486.5625 163.075119 14750.996094 169.088898 4585.753418 177.863419 4523.613281 212.237015 279679.65625 240.231644 34375.210938 246.308929 4353.391602 300.475647 4861.128906 309.718262 5218.739258 343.246124 30524.472656 343.310089 143340.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016353637 PEPMASS=343.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Tridecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C23H38N2/c1-2-3-4-5-6-7-8-9-10-11-14-18-24-19-17-21-20-25-23-16-13-12-15-22(21)23/h12-13,15-16,20,24-25H,2-11,14,17-19H2,1H3 INCHIAUX=MHZCNONGJKITGR-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:5576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353637 SCANS=10610 54.994171 3261.896973 59.54372 3526.285645 63.509571 3424.283936 64.094841 3819.756836 82.635498 4296.060547 92.552719 18045.650391 132.08078 10359.325195 133.78598 5566.613281 141.845245 4520.669434 144.080704 146212.34375 175.77887 4160.904785 177.146545 4363.38623 212.237122 95105.0625 254.522079 4279.459961 309.998108 4409.852539 338.869965 4604.952637 343.309784 52977.761719 363.592407 4532.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016353638 PEPMASS=320.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-18-22-19-17-20-13-15-21(23)16-14-20/h13-16,22-23H,2-12,17-19H2,1H3 INCHIAUX=DADXSTGBASCAEY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353638 SCANS=10611 53.040779 45324.914062 55.734119 53571.375 57.070789 93160.0 71.086327 85142.273438 75.201073 56389.171875 75.394501 59679.1875 85.101646 108284.789062 91.054688 218694.3125 92.548576 126455.117188 92.554672 123356.59375 93.070297 445472.375 93.27787 66234.390625 95.049393 108622.085938 103.054733 373571.90625 105.070267 186309.578125 121.064903 29778076.0 121.082863 212408.390625 195.112305 68937.796875 197.856873 70696.304688 200.217865 111869.703125 200.237076 3746441.5 200.256454 67971.140625 212.235519 66132.28125 274.234314 128958.273438 302.28363 261741.984375 320.294189 24838104.0 320.371338 143613.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353639 PEPMASS=320.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-18-22-19-17-20-13-15-21(23)16-14-20/h13-16,22-23H,2-12,17-19H2,1H3 INCHIAUX=DADXSTGBASCAEY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353639 SCANS=10612 55.173271 178501.15625 57.070881 241918.765625 73.228409 203474.96875 80.072563 284820.09375 85.101753 224613.296875 91.054939 481224.59375 92.552727 921235.0625 93.070557 1783918.375 103.054337 748095.625 105.07003 334319.75 121.064957 76401552.0 128.488968 231134.171875 159.277237 286939.21875 165.409622 242056.484375 200.218002 413955.78125 200.237167 8664825.0 225.673309 215446.25 230.817917 246672.65625 256.859894 230416.265625 268.477264 236328.8125 312.918823 259078.875 320.294373 61641676.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353640 PEPMASS=320.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Tridecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-18-22-19-17-20-13-15-21(23)16-14-20/h13-16,22-23H,2-12,17-19H2,1H3 INCHIAUX=DADXSTGBASCAEY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch2_P2_A6.mzML:scan:5221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353640 SCANS=10613 53.545559 3446.672607 57.07061 3928.274414 70.00547 4510.348633 83.057098 4446.215332 89.060043 7817.845215 90.99128 4219.000977 92.549698 7151.896973 92.554497 6284.347656 93.07045 6586.806641 103.05442 5204.819336 105.070023 6042.820312 107.070618 17148.824219 116.309593 3938.327881 116.620911 5036.555176 121.064957 344212.96875 121.078003 5651.39502 141.537277 4144.326172 200.237274 44485.59375 302.282959 10149.777344 320.294189 345610.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016353641 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C14H27NO2/c1-3-5-6-9-12(4-2)15-14(13(16)17)10-7-8-11-14/h12,15H,3-11H2,1-2H3,(H,16,17) INCHIAUX=FKYPQPVKWSSKHU-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353641 SCANS=10614 50.09766 2399.283203 57.07077 33150.113281 67.054749 4006.849121 69.978577 3113.489258 71.086288 53715.035156 72.081337 3715.486816 75.026878 9109.249023 84.081367 719875.625 92.550507 9293.25 92.555573 3615.219482 97.101608 4141.692383 98.105309 4347.664062 106.068832 20872.283203 113.060097 3680.770264 113.115952 5016.644043 114.091553 47635.949219 117.070129 58285.292969 121.540497 3214.781006 128.143753 9165.226562 129.138397 32608.580078 129.146454 5180.868164 130.086243 773988.5625 130.142105 23427.363281 131.117859 110394.429688 131.127869 3783.778076 145.169815 41535.253906 146.172958 17237.828125 151.726364 3491.72998 156.369461 3438.232422 158.085495 4335.250488 164.132858 6032.503418 190.779404 3553.544189 196.205673 27835.289062 201.231827 11975.873047 203.143509 15944.969727 203.212326 6269.881836 242.165421 15546.246094 242.211029 623723.375 242.237381 7683.19043 242.26506 92672.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016353642 PEPMASS=190.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCS INCHI=InChI=1S/C10H23NS/c1-3-5-6-7-10(4-2)11-8-9-12/h10-12H,3-9H2,1-2H3 INCHIAUX=NZLDMEUZAPFLBX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353642 SCANS=10615 55.570019 24762.042969 56.863419 24161.501953 57.06815 33400.511719 57.070721 509391.65625 59.20797 24146.884766 61.011501 660390.9375 65.276367 23041.039062 71.086273 992288.5625 75.026917 52240.988281 78.037849 1228319.0 83.090477 28744.035156 83.5271 30078.941406 86.341393 30546.884766 86.714653 27160.511719 92.553123 67335.476562 95.592621 27786.583984 100.086807 30557.015625 130.158936 354182.78125 173.136459 41190.140625 190.12529 40191.871094 190.162216 4697828.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353643 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CS)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-3-5-6-7-9(4-2)12-10(8-15)11(13)14/h9-10,12,15H,3-8H2,1-2H3,(H,13,14) INCHIAUX=KIXVLKCTOMOTKP-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353643 SCANS=10616 57.06813 102169.390625 57.070721 1316552.75 58.995819 134342.953125 71.08625 2143561.25 76.022232 1216704.75 86.990448 561789.25 92.550636 293057.875 97.793938 72825.359375 102.560837 73268.8125 102.875328 67178.90625 105.00071 2400753.75 107.632927 80258.734375 119.449081 80050.898438 122.0271 14332245.0 150.918945 80793.34375 188.145447 82024.390625 234.151932 6591048.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353644 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CS)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-3-5-6-7-9(4-2)12-10(8-15)11(13)14/h9-10,12,15H,3-8H2,1-2H3,(H,13,14) INCHIAUX=KIXVLKCTOMOTKP-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353644 SCANS=10617 57.070721 2877604.75 58.995811 347130.59375 71.086243 4802591.5 76.022232 2429238.75 86.990723 1359033.0 88.70713 173181.171875 92.548363 277311.15625 92.553886 391755.0625 103.89814 158994.390625 105.00071 5003827.5 122.02713 28580480.0 135.198547 176205.3125 143.226089 219393.609375 188.146317 255308.1875 191.92865 177577.859375 197.023193 213705.859375 228.588608 183845.734375 234.151871 13450141.0 247.544708 216932.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016353645 PEPMASS=187.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_3-Octanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCN INCHI=InChI=1S/C11H26N2/c1-3-5-6-8-11(4-2)13-10-7-9-12/h11,13H,3-10,12H2,1-2H3 INCHIAUX=XDHGYTVKYUNCDC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353645 SCANS=10618 50.465988 2054.37793 57.056129 2286.067627 57.058559 6012.611816 57.067989 2135.278564 57.070679 77764.789062 58.065971 729119.125 61.302349 2755.049316 71.083099 2866.818848 71.086243 108433.53125 71.090248 4350.224121 72.081467 23658.644531 75.092339 228207.84375 75.098618 3802.658936 81.885628 2169.887207 100.112297 20404.308594 111.947968 2921.6521 114.091583 3394.520508 114.127693 15649.503906 128.106659 3945.837646 128.143433 5414.632324 130.158997 103456.234375 142.086777 2769.47583 142.134003 4952.651367 142.15889 58605.167969 156.1745 85385.8125 169.103409 2531.637207 170.134308 3617.234619 170.151413 5099.719727 170.159744 13810.172852 170.165726 7319.639648 170.190079 1903050.0 185.145767 4672.300293 185.20079 5139.151855 187.143372 5278.932129 187.161011 10880.585938 187.18129 31557.349609 187.188583 18393.386719 187.21666 4065187.75 187.243729 26887.640625 187.251389 26360.632812 187.261765 10137.366211 END IONS BEGIN IONS TITLE=CCMSLIB00016353646 PEPMASS=187.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_3-Octanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCN INCHI=InChI=1S/C11H26N2/c1-3-5-6-8-11(4-2)13-10-7-9-12/h11,13H,3-10,12H2,1-2H3 INCHIAUX=XDHGYTVKYUNCDC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353646 SCANS=10619 57.070648 216654.265625 58.065979 2296566.5 63.92141 21302.783203 71.08622 407658.3125 72.022202 21734.087891 72.081207 55856.628906 72.139267 19153.683594 75.092377 753617.125 75.096573 52346.066406 92.551498 40163.59375 97.897903 21750.525391 116.150482 23008.050781 125.30677 24620.191406 130.159042 319066.28125 142.158615 207254.34375 144.891602 23043.503906 170.150864 30131.546875 170.190109 6715023.5 187.18219 105377.203125 187.21669 15447846.0 187.243591 58783.203125 187.251801 110576.273438 187.281998 30232.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016353647 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-5-7-8-10-13(6-2)20-14(15(21)22)11-9-12-19-16(17-3)18-4/h13-14,20H,5-12H2,1-4H3,(H,21,22)(H2,17,18,19)/t13?,14-/m0/s1 INCHIAUX=LKMCTSAVMQIMGR-KZUDCZAMSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353647 SCANS=10620 50.133572 29929.949219 56.915852 24571.603516 57.07077 35736.710938 70.062202 40951.113281 70.065857 758080.125 71.060966 122313.703125 71.082382 32716.265625 71.086189 79236.84375 72.081497 978460.25 72.952187 31638.195312 77.64785 30872.789062 78.817688 46368.828125 88.081734 47017.246094 88.08744 1390395.75 88.092049 19897.126953 88.09304 40336.609375 92.552696 84094.0625 94.166183 34136.101562 96.064682 34254.4375 97.076508 232974.640625 98.060181 94490.242188 100.087341 32894.316406 103.318024 32082.791016 112.08712 107424.757812 113.071342 215209.703125 114.102654 127597.617188 115.086807 548637.3125 115.110924 46131.742188 116.070793 1527641.25 123.799347 30699.912109 130.159302 202276.109375 140.118622 80004.398438 141.065414 58191.449219 141.102219 331095.8125 142.133804 743424.6875 142.402542 34389.65625 157.169983 60701.3125 158.092834 364490.375 158.128616 3525880.5 182.190079 93504.140625 184.191193 29809.419922 184.205643 1536265.5 186.123795 289879.71875 194.794388 34068.125 202.14209 43934.84375 203.149841 69222.15625 209.200348 40062.289062 210.186081 60214.855469 225.195801 148451.203125 226.227417 778898.3125 227.211334 530867.6875 228.195557 1447898.625 241.771301 32583.675781 257.438873 37317.851562 260.435486 38115.386719 270.217285 366261.96875 270.247223 52387.59375 271.2854 373355.6875 297.264587 134945.640625 313.986359 40299.472656 315.274933 11502611.0 315.347778 63476.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016353648 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-5-7-8-10-13(6-2)20-14(15(21)22)11-9-12-19-16(17-3)18-4/h13-14,20H,5-12H2,1-4H3,(H,21,22)(H2,17,18,19)/t13?,14-/m0/s1 INCHIAUX=LKMCTSAVMQIMGR-KZUDCZAMSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353648 SCANS=10621 54.102428 14286.65625 54.232349 12581.396484 57.070782 49709.496094 60.072201 14828.99707 60.47443 12632.19043 61.18903 15876.054688 62.184261 16355.141602 63.666142 14395.916016 67.218872 14366.654297 70.065842 1014276.9375 70.069366 20192.044922 71.049927 23073.494141 71.061096 117308.8125 71.086304 91598.734375 72.045021 36967.222656 72.077454 28328.957031 72.081467 1208962.625 72.08493 13470.024414 72.085732 20915.527344 78.81749 25348.615234 85.335403 13968.623047 87.079567 15297.410156 88.076012 49192.480469 88.087433 1847674.625 88.092049 33384.625 92.550049 62214.414062 97.076401 280308.96875 98.060387 137691.765625 100.08741 15288.962891 112.087097 143714.125 113.071068 259039.609375 114.102798 188461.671875 115.086723 732955.5 115.094917 26994.478516 115.110336 82741.632812 116.07074 1822511.875 125.053436 13966.242188 130.158951 255021.796875 140.11763 106586.867188 141.065384 45074.398438 141.101959 310231.1875 142.133728 991016.0 158.092636 438474.6875 158.128571 4414120.0 158.155579 31220.414062 168.112778 59774.613281 174.122131 17407.041016 182.190231 82697.507812 184.205719 1769616.5 186.123566 352444.1875 202.140976 79635.578125 203.149994 93562.03125 204.013367 15638.914062 209.200531 63074.78125 210.184799 110474.804688 225.195984 175933.125 226.227264 843311.0 227.211395 650813.9375 228.19545 1592731.0 245.223404 36916.699219 269.270325 24429.751953 270.217072 371105.59375 270.250183 33170.878906 271.285187 405709.875 297.265167 110241.195312 298.247772 24335.669922 315.198517 90811.75 315.213989 73967.835938 315.274841 12862956.0 315.335876 71086.125 315.351349 99576.28125 315.372681 29508.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016353649 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C16H34N4O2/c1-5-7-8-10-13(6-2)20(4)16(18-3)19-12-9-11-14(17)15(21)22/h13-14H,5-12,17H2,1-4H3,(H,18,19)(H,21,22)/t13?,14-/m0/s1 INCHIAUX=KCKCRSHZDSLXHI-KZUDCZAMSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353649 SCANS=10622 50.133572 29929.949219 56.915852 24571.603516 57.07077 35736.710938 70.062202 40951.113281 70.065857 758080.125 71.060966 122313.703125 71.082382 32716.265625 71.086189 79236.84375 72.081497 978460.25 72.952187 31638.195312 77.64785 30872.789062 78.817688 46368.828125 88.081734 47017.246094 88.08744 1390395.75 88.092049 19897.126953 88.09304 40336.609375 92.552696 84094.0625 94.166183 34136.101562 96.064682 34254.4375 97.076508 232974.640625 98.060181 94490.242188 100.087341 32894.316406 103.318024 32082.791016 112.08712 107424.757812 113.071342 215209.703125 114.102654 127597.617188 115.086807 548637.3125 115.110924 46131.742188 116.070793 1527641.25 123.799347 30699.912109 130.159302 202276.109375 140.118622 80004.398438 141.065414 58191.449219 141.102219 331095.8125 142.133804 743424.6875 142.402542 34389.65625 157.169983 60701.3125 158.092834 364490.375 158.128616 3525880.5 182.190079 93504.140625 184.191193 29809.419922 184.205643 1536265.5 186.123795 289879.71875 194.794388 34068.125 202.14209 43934.84375 203.149841 69222.15625 209.200348 40062.289062 210.186081 60214.855469 225.195801 148451.203125 226.227417 778898.3125 227.211334 530867.6875 228.195557 1447898.625 241.771301 32583.675781 257.438873 37317.851562 260.435486 38115.386719 270.217285 366261.96875 270.247223 52387.59375 271.2854 373355.6875 297.264587 134945.640625 313.986359 40299.472656 315.274933 11502611.0 315.347778 63476.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016353650 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_3-Octanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C16H34N4O2/c1-5-7-8-10-13(6-2)20(4)16(18-3)19-12-9-11-14(17)15(21)22/h13-14H,5-12,17H2,1-4H3,(H,18,19)(H,21,22)/t13?,14-/m0/s1 INCHIAUX=KCKCRSHZDSLXHI-KZUDCZAMSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353650 SCANS=10623 54.102428 14286.65625 54.232349 12581.396484 57.070782 49709.496094 60.072201 14828.99707 60.47443 12632.19043 61.18903 15876.054688 62.184261 16355.141602 63.666142 14395.916016 67.218872 14366.654297 70.065842 1014276.9375 70.069366 20192.044922 71.049927 23073.494141 71.061096 117308.8125 71.086304 91598.734375 72.045021 36967.222656 72.077454 28328.957031 72.081467 1208962.625 72.08493 13470.024414 72.085732 20915.527344 78.81749 25348.615234 85.335403 13968.623047 87.079567 15297.410156 88.076012 49192.480469 88.087433 1847674.625 88.092049 33384.625 92.550049 62214.414062 97.076401 280308.96875 98.060387 137691.765625 100.08741 15288.962891 112.087097 143714.125 113.071068 259039.609375 114.102798 188461.671875 115.086723 732955.5 115.094917 26994.478516 115.110336 82741.632812 116.07074 1822511.875 125.053436 13966.242188 130.158951 255021.796875 140.11763 106586.867188 141.065384 45074.398438 141.101959 310231.1875 142.133728 991016.0 158.092636 438474.6875 158.128571 4414120.0 158.155579 31220.414062 168.112778 59774.613281 174.122131 17407.041016 182.190231 82697.507812 184.205719 1769616.5 186.123566 352444.1875 202.140976 79635.578125 203.149994 93562.03125 204.013367 15638.914062 209.200531 63074.78125 210.184799 110474.804688 225.195984 175933.125 226.227264 843311.0 227.211395 650813.9375 228.19545 1592731.0 245.223404 36916.699219 269.270325 24429.751953 270.217072 371105.59375 270.250183 33170.878906 271.285187 405709.875 297.265167 110241.195312 298.247772 24335.669922 315.198517 90811.75 315.213989 73967.835938 315.274841 12862956.0 315.335876 71086.125 315.351349 99576.28125 315.372681 29508.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016353651 PEPMASS=363.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C16H30N2O5S/c1-3-5-6-7-11(4-2)17-12(15(20)21)8-9-14(19)18-13(10-24)16(22)23/h11-13,17,24H,3-10H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t11?,12-,13-/m0/s1 INCHIAUX=BIOBNOMPNKZCJX-SPOOISQMSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353651 SCANS=10624 50.081539 8309.943359 57.068489 12472.429688 57.070801 128617.507812 58.88488 10099.727539 58.995869 49920.144531 62.461632 10423.067383 71.086304 197338.6875 75.890289 11371.413086 76.022247 278349.9375 78.132233 10350.723633 80.879272 11273.765625 84.044952 1437373.125 84.049026 25612.988281 85.028801 21640.527344 86.990471 102135.695312 90.796631 19395.226562 92.551987 48502.671875 102.055252 163925.828125 104.993767 16445.113281 105.000793 345025.71875 111.378387 11008.370117 114.03759 15785.926758 122.027092 5458409.0 122.045143 45086.269531 126.091454 14929.422852 130.049805 5403323.5 130.06958 34313.09375 130.159225 74891.164062 142.031952 1131173.25 146.026199 34152.410156 148.060455 85144.34375 168.174286 33454.410156 170.026459 100122.1875 183.539169 12750.079102 187.053558 77352.664062 188.037323 2500001.25 193.320435 12689.358398 196.169434 326813.4375 205.063644 115982.851562 214.179642 125870.28125 215.047928 50239.207031 216.032104 154606.5625 233.058517 350645.34375 234.042633 3726817.75 242.174652 692599.6875 242.194412 10966.09375 251.069199 1584899.75 260.185455 147317.296875 270.540131 12146.87793 317.18866 961993.0625 317.227631 22168.394531 345.184174 72448.15625 346.509979 12645.483398 363.09903 62709.683594 363.194061 9747400.0 363.269073 75480.21875 363.28714 82221.289062 363.314056 23163.498047 END IONS BEGIN IONS TITLE=CCMSLIB00016353652 PEPMASS=363.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C16H30N2O5S/c1-3-5-6-7-11(4-2)17-12(15(20)21)8-9-14(19)18-13(10-24)16(22)23/h11-13,17,24H,3-10H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)/t11?,12-,13-/m0/s1 INCHIAUX=BIOBNOMPNKZCJX-SPOOISQMSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353652 SCANS=10625 53.411079 10336.65332 57.070728 22667.005859 58.995781 9447.800781 71.086113 44711.429688 76.022087 47214.714844 83.733856 10780.49707 84.045013 294323.15625 86.990753 13087.079102 92.553673 37434.121094 102.055298 51287.378906 104.561363 10217.988281 105.000763 78057.179688 117.152657 10830.666992 122.027107 1124663.875 125.617218 12859.178711 130.04982 1164527.25 130.159256 18352.275391 142.031998 210959.203125 148.060028 14691.00293 154.158646 16517.416016 170.027191 19896.369141 187.053299 20296.869141 188.037369 458675.78125 190.162094 94867.070312 191.165451 112264.25 196.169601 73529.335938 205.064453 20292.882812 214.179977 32430.449219 215.048035 19282.640625 216.031586 52575.128906 233.058777 84417.390625 234.042725 755542.125 242.174652 140026.9375 242.805664 11377.777344 251.069229 346815.625 260.184937 24535.445312 269.967712 10667.895508 281.130585 10592.12793 317.154724 8338.899414 317.188782 202261.796875 331.234039 11800.339844 345.183594 16754.1875 363.194092 2304818.0 363.372101 23493.119141 381.229797 11569.549805 END IONS BEGIN IONS TITLE=CCMSLIB00016353653 PEPMASS=292.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H29NO5/c1-3-5-6-7-10(4-2)15-11(8-16)13(19)14(20)12(18)9-17/h8,10-15,17-20H,3-7,9H2,1-2H3/t10?,11-,12+,13+,14+/m0/s1 INCHIAUX=KVCNIUIDPKCDKH-ZPJPVDRXSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353653 SCANS=10626 57.070789 36110.949219 60.045212 97520.921875 60.05703 10051.443359 71.086067 59495.199219 71.099403 11214.160156 72.04509 148352.515625 72.048782 17523.072266 84.044922 235485.40625 85.028877 64072.097656 86.060417 14176.666992 92.55201 21190.332031 96.044823 45386.722656 97.028893 44871.515625 98.060493 65870.101562 98.956573 11338.799805 102.055206 34364.203125 114.055252 54114.175781 115.039238 25000.681641 116.070686 14913.625977 118.188469 12250.106445 126.054916 145971.765625 127.039062 64869.054688 144.065384 348167.5625 144.07579 9596.202148 145.049225 30156.703125 159.103699 14674.301758 162.062073 21825.292969 162.075851 861663.8125 163.420288 12798.079102 164.641312 12358.712891 180.086563 70640.984375 184.167816 15512.375977 204.122528 26064.425781 217.396896 11774.290039 256.189758 43280.617188 274.200745 2734281.25 292.211243 1169333.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353654 PEPMASS=292.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C14H29NO5/c1-3-5-6-7-10(4-2)15-11(8-16)13(19)14(20)12(18)9-17/h8,10-15,17-20H,3-7,9H2,1-2H3/t10?,11-,12+,13+,14+/m0/s1 INCHIAUX=KVCNIUIDPKCDKH-ZPJPVDRXSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353654 SCANS=10627 51.041431 4013.871094 56.0504 4484.05957 57.07066 21396.943359 59.061199 33088.289062 60.04525 45776.949219 62.9823 6546.845703 63.50124 4102.625488 68.549744 5131.226562 70.065857 6548.818359 71.08622 30747.357422 72.041397 7887.862793 72.045082 99894.59375 72.669899 4456.602051 75.026871 11509.629883 83.184082 4198.09668 84.039879 5009.431152 84.044907 88854.507812 85.028954 30038.53125 90.055397 8954.365234 92.548737 9316.508789 92.554741 9306.962891 96.044724 23176.339844 97.028763 12533.994141 97.051888 5132.016113 98.060349 24601.861328 102.055099 11291.975586 102.108063 5322.112305 114.055153 17521.396484 115.039047 5896.760742 116.070869 8614.672852 120.08416 45243.183594 120.147438 4847.461914 122.50061 4588.430664 124.473579 4411.544922 126.05497 73032.921875 127.038803 30878.267578 128.804733 4838.213379 132.713165 4821.0 134.014954 4894.071289 144.054001 8790.277344 144.065369 183718.078125 145.049484 15209.634766 162.061676 10564.007812 162.075821 378592.875 172.168915 7125.848633 180.085327 8300.489258 184.169357 10317.110352 201.529022 4731.216309 204.123001 18077.871094 227.220322 5248.125 235.578384 5562.181152 256.190643 17625.287109 274.138916 13776.491211 274.200745 1795290.375 292.137207 5211.046875 292.211212 426195.15625 312.402008 5312.569824 312.747833 5064.949707 END IONS BEGIN IONS TITLE=CCMSLIB00016353655 PEPMASS=420.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C18H33N3O6S/c1-3-5-6-7-12(4-2)20-13(18(26)27)8-9-15(22)21-14(11-28)17(25)19-10-16(23)24/h12-14,20,28H,3-11H2,1-2H3,(H,19,25)(H,21,22)(H,23,24)(H,26,27) INCHIAUX=JMSWDSWUWKWXPF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353655 SCANS=10628 57.070621 15338.239258 58.995861 26501.939453 65.122078 7864.18457 71.086227 22391.296875 74.759247 9585.087891 76.022202 425889.03125 76.039848 10434.537109 84.039978 10888.333984 84.04496 164795.203125 86.990379 9301.485352 92.551529 26107.703125 102.055107 20862.996094 114.036949 8494.761719 116.016693 164990.328125 130.04982 860458.9375 130.15892 40038.910156 131.11821 10060.171875 142.032013 311846.75 144.011292 191765.421875 145.061081 10820.878906 151.140884 7761.179199 154.133865 10437.442383 155.906174 10579.473633 162.021698 873916.1875 168.149002 33481.933594 170.026779 223990.890625 179.048203 822222.125 187.053223 39936.257812 188.037643 32394.929688 191.118912 9030.472656 196.169525 20472.5625 199.053741 48699.636719 199.070099 10515.319336 215.048553 53411.621094 216.03244 22558.345703 216.693024 12098.75293 227.048477 26793.167969 233.058716 304645.21875 242.174515 397560.9375 245.058701 389948.8125 273.053314 85913.0 290.079895 10437.485352 291.038727 5792.629395 291.063873 379081.0 308.089844 81332.078125 341.063965 9379.303711 345.1828 61579.417969 348.878693 9618.509766 402.203217 16557.724609 418.072784 10294.354492 420.215515 1472940.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353656 PEPMASS=248.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-5-6-7-10(4-2)13-11(8-9-16)12(14)15/h10-11,13,16H,3-9H2,1-2H3,(H,14,15)/t10?,11-/m0/s1 INCHIAUX=BCDCFHGNPCZSQZ-DTIOYNMSSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353656 SCANS=10629 56.05032 383572.125 57.070751 934396.4375 57.34782 77579.773438 64.609917 79215.960938 68.962143 76850.835938 71.086281 1528448.125 72.781517 82143.03125 73.011414 186082.4375 82.379143 77133.578125 90.037727 12084291.0 92.552513 300282.34375 98.492912 87889.484375 101.836151 81766.53125 103.111397 80378.039062 118.032303 4334248.5 119.016373 156352.421875 136.042587 12344812.0 153.098389 93931.601562 156.173889 105115.648438 159.120667 85041.46875 177.852188 97839.21875 178.226532 81978.117188 184.115372 106037.015625 194.659195 96181.984375 202.16188 295017.34375 204.884537 98666.0625 230.121048 356411.28125 248.167526 11237449.0 248.194916 126337.484375 248.21965 176076.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353657 PEPMASS=248.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-5-6-7-10(4-2)13-11(8-9-16)12(14)15/h10-11,13,16H,3-9H2,1-2H3,(H,14,15)/t10?,11-/m0/s1 INCHIAUX=BCDCFHGNPCZSQZ-DTIOYNMSSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353657 SCANS=10630 51.82394 149719.015625 56.050228 579587.375 57.070759 1555697.125 58.723148 182188.703125 71.08622 2912387.0 73.138069 167746.265625 78.096809 158781.375 90.037697 20065978.0 90.042397 217580.359375 90.043709 241022.40625 92.548607 219965.328125 92.553398 283635.21875 98.201714 222649.671875 118.023903 430009.25 118.03228 9254545.0 119.016243 324098.875 136.042557 23477018.0 139.097504 208292.203125 144.441483 197267.125 177.457382 206898.796875 202.162521 485712.9375 219.284348 190739.171875 246.308044 182760.0 248.16748 23062372.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353658 PEPMASS=270.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-5-6-7-10(4-2)13-11(8-9-16)12(14)15/h10-11,13,16H,3-9H2,1-2H3,(H,14,15)/t10?,11-/m0/s1 INCHIAUX=BCDCFHGNPCZSQZ-DTIOYNMSSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353658 SCANS=10631 60.864349 1608.307495 65.251343 1833.576294 87.219276 1668.4104 92.549553 4196.565918 92.555008 4147.196289 110.665443 2117.138672 139.005875 4082.987549 158.024521 2346.68335 185.197098 1857.314575 214.082733 3767.813721 225.195709 3865.887695 252.138962 39200.613281 270.149353 234723.0 270.208984 3705.705078 270.315369 3548.146973 END IONS BEGIN IONS TITLE=CCMSLIB00016353659 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-4-6-7-8-14(5-2)17(3)10-9-13-11-15-12-16-13/h11-12,14H,4-10H2,1-3H3,(H,15,16) INCHIAUX=OHMBUUWAZZIDIV-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353659 SCANS=10632 51.44141 688677.8125 57.07082 2633843.5 58.79958 720614.375 58.87925 743219.125 59.556549 975926.625 60.439209 727267.5 61.29427 792709.0625 71.086327 3089530.75 72.08149 2725546.25 83.943947 884651.5625 92.549652 2393076.0 92.723396 913832.5625 96.069023 1010790.875 97.076462 78279400.0 109.076309 174543392.0 124.086807 1564714.625 124.114708 979411.375 126.072601 988267.9375 126.102638 152517760.0 142.159073 9646730.0 158.492004 858945.6875 236.211823 3653839.0 238.177505 3487440.0 238.227448 475359808.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353660 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-4-6-7-8-12(5-2)17-14(15(19)20)9-13-10-16-11-18(13)3/h10-12,14,17H,4-9H2,1-3H3,(H,19,20)/t12?,14-/m0/s1 INCHIAUX=HGPXXYREQWZYHF-PYMCNQPYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353660 SCANS=10633 57.07019 49054.324219 58.03619 49304.339844 65.728348 46949.335938 68.973701 50733.578125 73.084763 51826.503906 76.820557 55626.941406 79.781662 52853.664062 83.060982 389143.03125 92.509911 52510.148438 92.554008 93889.007812 96.068642 1971137.75 97.076408 2615983.75 97.082314 74969.875 109.068687 133208.03125 109.076263 3762891.5 109.084122 79028.414062 110.071548 516183.09375 124.08696 5260251.0 124.095177 96444.234375 125.070747 137423.75 125.09478 3135495.25 126.102577 3213540.0 141.065323 189528.515625 142.159012 86632.664062 150.746826 56932.554688 152.081467 124328.703125 153.053726 109995.070312 153.065628 1717599.25 156.173523 82083.648438 163.209854 52259.945312 238.22731 9847157.0 264.206238 875634.0 282.217163 12848857.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353661 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-4-6-7-8-12(5-2)17-14(15(19)20)9-13-10-16-11-18(13)3/h10-12,14,17H,4-9H2,1-3H3,(H,19,20)/t12?,14-/m0/s1 INCHIAUX=HGPXXYREQWZYHF-PYMCNQPYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353661 SCANS=10634 52.121971 19044.552734 59.0144 19375.322266 61.502411 19089.078125 62.336971 19134.146484 67.455231 19102.859375 76.892799 20913.423828 83.060966 183710.0625 91.105728 21333.697266 92.551697 156284.5 96.062439 30015.023438 96.068611 796408.5 97.076447 1193776.25 109.068657 36140.789062 109.076279 1457715.875 110.071823 191570.640625 114.033386 22247.705078 117.784317 21240.414062 124.086983 2085970.25 124.094513 24461.076172 125.070763 66169.835938 125.094803 1209155.375 126.102654 1157799.25 129.333084 27923.355469 141.065491 111789.507812 142.158951 29988.345703 142.686218 24391.484375 153.065659 649583.25 156.174408 36060.25 205.463379 25068.279297 238.227356 4510527.0 264.206573 421878.59375 271.175507 27905.544922 282.217133 5802432.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353662 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-4-6-7-8-12(5-2)17-14(15(19)20)9-13-10-16-11-18(13)3/h10-12,14,17H,4-9H2,1-3H3,(H,19,20)/t12?,14-/m0/s1 INCHIAUX=HGPXXYREQWZYHF-PYMCNQPYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353662 SCANS=10635 57.03941 23544.427734 63.26535 30949.869141 67.25959 24723.427734 68.050301 30106.615234 70.553162 41193.578125 72.081413 128240.703125 82.053123 28590.091797 82.065117 29428.732422 83.060951 819522.5 83.065903 37752.113281 83.445251 30433.333984 88.44162 27981.367188 90.894417 28154.957031 92.549652 76824.171875 92.554993 54589.054688 95.055733 29030.496094 95.060997 128920.773438 96.068604 3348620.75 97.076401 4923223.5 100.426422 29410.414062 107.061287 35602.460938 109.076248 6674643.0 110.07148 835093.75 123.055527 107039.765625 124.086937 8728704.0 125.070999 304146.1875 125.094749 5022464.0 126.102539 5164311.5 135.055389 40254.015625 141.065628 409849.5 142.15918 119223.226562 152.08168 148536.8125 153.055695 31390.789062 153.065613 2854744.25 156.174881 64725.378906 170.091965 88856.5 186.148132 39448.289062 197.200394 52753.890625 218.045731 36459.621094 224.980225 36019.007812 236.211197 84677.453125 238.178253 90105.570312 238.227295 15819997.0 264.183044 34951.96875 264.206573 1452006.25 282.134064 50771.875 282.153442 138207.171875 282.217072 19491384.0 282.282379 140757.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353663 PEPMASS=204.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCSC INCHI=InChI=1S/C11H25NS/c1-4-6-7-8-11(5-2)12-9-10-13-3/h11-12H,4-10H2,1-3H3 INCHIAUX=QCIROHVZBNSPMC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353663 SCANS=10636 57.070728 20988.367188 58.280499 9626.612305 71.086243 36877.84375 75.02697 3308993.0 75.035759 17017.445312 78.843826 10654.454102 92.053421 22361.603516 92.549461 25596.222656 92.554947 25682.744141 114.091553 26197.384766 117.874161 11426.758789 131.117691 23980.712891 156.174408 24853.630859 173.128479 21306.744141 174.98555 12939.307617 186.985748 58743.308594 204.012955 45725.757812 204.158142 16805.630859 204.177841 693872.75 204.197586 18389.714844 212.796219 13224.193359 END IONS BEGIN IONS TITLE=CCMSLIB00016353664 PEPMASS=204.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCSC INCHI=InChI=1S/C11H25NS/c1-4-6-7-8-11(5-2)12-9-10-13-3/h11-12H,4-10H2,1-3H3 INCHIAUX=QCIROHVZBNSPMC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353664 SCANS=10637 54.067699 43467.476562 57.070641 100024.070312 58.0597 48471.445312 71.074997 47906.554688 71.086243 233570.875 75.013039 66163.4375 75.026993 23045380.0 75.035667 141740.359375 92.053284 202088.328125 92.548439 212506.5 92.555023 209356.765625 114.53862 59104.925781 143.048553 52518.871094 145.032227 62889.960938 156.174744 114388.46875 166.681107 54624.53125 175.210999 61034.191406 186.131042 189180.0625 193.432419 57682.621094 195.371429 59316.894531 204.157745 100371.882812 204.177872 4680519.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353665 PEPMASS=226.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCSC INCHI=InChI=1S/C11H25NS/c1-4-6-7-8-11(5-2)12-9-10-13-3/h11-12H,4-10H2,1-3H3 INCHIAUX=QCIROHVZBNSPMC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:4620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353665 SCANS=10638 50.16143 1640.784058 52.695129 1473.2771 55.486301 1470.722534 64.114601 1655.193726 69.762207 1636.924561 74.215729 1602.933716 75.058449 1622.401978 77.191353 1813.736328 81.034317 2200.977051 92.554031 5665.698242 99.026817 2155.490479 103.054771 2999.251221 105.033539 1930.26062 105.070221 313821.90625 114.956337 3818.780518 115.964348 3206.423096 116.97216 6814.006348 117.97982 25007.894531 131.086304 2558.267334 132.966492 6457.39502 133.974731 2648.204346 134.096344 16904.212891 135.989777 2270.130615 139.988113 4638.464844 140.995422 3705.896484 143.958954 2317.446045 156.816666 1908.423828 161.96933 42026.015625 179.979782 8471.083008 184.985291 3035.601562 204.042999 1870.723999 226.138123 3870.635498 226.158676 111258.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016353666 PEPMASS=243.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCNC(C)=O INCHI=InChI=1S/C14H30N2O/c1-4-6-7-10-14(5-2)16-12-9-8-11-15-13(3)17/h14,16H,4-12H2,1-3H3,(H,15,17) INCHIAUX=OSOSLMGMCMTTIE-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353666 SCANS=10639 55.055271 45222.601562 57.070629 246860.84375 60.04512 90312.140625 60.809731 84918.296875 70.043167 35093.4375 71.086281 386980.6875 72.04509 656865.5625 72.0774 51526.230469 72.081497 1574240.375 72.08493 31378.654297 72.085617 52923.308594 74.251511 40504.734375 80.82151 33655.960938 92.552757 236156.53125 114.075142 126047.195312 114.09156 18738958.0 128.144043 44567.664062 130.159058 72499.75 131.117859 5631810.5 131.154404 179563.4375 145.16951 110773.9375 179.157776 44834.886719 184.205399 372184.15625 198.28566 36314.933594 243.190353 247748.03125 243.242767 38226528.0 243.28363 270347.3125 243.295151 203469.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016353667 PEPMASS=243.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCNC(C)=O INCHI=InChI=1S/C14H30N2O/c1-4-6-7-10-14(5-2)16-12-9-8-11-15-13(3)17/h14,16H,4-12H2,1-3H3,(H,15,17) INCHIAUX=OSOSLMGMCMTTIE-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353667 SCANS=10640 51.87495 23458.306641 57.068611 30839.441406 57.070728 144946.9375 60.045151 32290.042969 60.809921 52234.632812 68.138763 20240.121094 71.086166 223968.5 72.045067 323466.875 72.08149 828116.625 88.543404 22407.646484 92.552567 78454.53125 114.075073 65045.988281 114.091553 10218323.0 114.104309 38720.398438 114.108292 81265.203125 130.158981 63743.058594 131.117844 3155150.75 136.519775 22465.261719 145.169785 100154.179688 173.794174 28708.015625 184.205368 165441.46875 243.190643 145480.46875 243.202515 115620.390625 243.242737 23792482.0 243.29451 144979.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016353668 PEPMASS=201.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCN INCHI=InChI=1S/C12H28N2/c1-3-5-6-9-12(4-2)14-11-8-7-10-13/h12,14H,3-11,13H2,1-2H3 INCHIAUX=QGRYUUPENCYCDH-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:1299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353668 SCANS=10641 50.08823 43327.902344 50.311871 44745.210938 50.947392 38343.566406 53.103851 39522.636719 55.69128 49889.457031 57.953159 46914.058594 65.210052 46115.519531 72.08149 4715922.0 72.084976 49585.828125 72.085747 62423.769531 73.407959 48529.261719 92.549828 128930.359375 92.554893 82410.34375 99.272873 50423.425781 106.949821 49650.421875 116.245712 61846.125 130.159119 312581.34375 140.222916 57071.84375 142.024216 50681.992188 171.580551 57685.945312 174.015091 54385.109375 184.205765 2016042.0 195.963943 64687.523438 201.159637 73058.53125 201.213074 93798.671875 201.232254 1886052.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353669 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CC)CCCCC)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-4-7-8-9-12(6-3)15-13(14(16)17)11-18-10-5-2/h5,12-13,15H,2,4,6-11H2,1,3H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=UXVYEBXWJUDTQB-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353669 SCANS=10642 51.461651 47548.738281 52.42942 61599.472656 57.070709 461408.59375 57.096981 57145.148438 70.050247 47004.0625 71.086258 625955.0 73.011368 6500031.0 73.014832 65444.621094 73.016296 59604.917969 75.026756 133986.3125 86.990608 78739.421875 88.039703 174775.75 92.551308 381899.59375 103.057404 58429.277344 116.052612 79684.03125 120.011467 239407.96875 125.861763 71053.1875 126.127747 59886.769531 127.239792 52305.03125 130.079376 50853.699219 130.158936 603188.25 130.652679 68404.296875 133.034363 91502.726562 143.153931 105071.320312 145.007965 190749.828125 145.031708 29895478.0 145.055435 227417.390625 145.907867 62468.636719 161.164429 86507.195312 162.058472 2749372.0 162.07251 122929.445312 162.168335 114438.742188 168.378296 59022.425781 186.131058 140889.328125 200.165054 192218.296875 200.595596 75683.929688 228.178421 89500.25 232.136612 302924.40625 274.18335 7375215.0 274.215393 120979.023438 274.294525 559357.375 290.388763 63414.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016353670 PEPMASS=274.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CC)CCCCC)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-4-7-8-9-12(6-3)15-13(14(16)17)11-18-10-5-2/h5,12-13,15H,2,4,6-11H2,1,3H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=UXVYEBXWJUDTQB-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353670 SCANS=10643 51.091839 28384.814453 57.070679 213719.453125 58.531231 30483.732422 71.086166 280997.0 73.011353 2935376.5 74.371681 33572.054688 83.596893 33434.976562 84.634407 31077.005859 92.550362 78705.390625 92.555611 37395.515625 99.026604 42440.429688 116.052696 66851.515625 120.011253 81103.546875 130.158981 341744.34375 141.13858 32601.400391 145.007919 100791.828125 145.031631 13208972.0 162.05806 1151224.25 180.797592 41396.140625 186.131851 84518.773438 200.164597 84345.757812 232.136124 74444.09375 250.146606 35879.488281 274.183014 2982527.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353671 PEPMASS=296.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CC)CCCCC)C(=O)O INCHI=InChI=1S/C14H27NO2S/c1-4-7-8-9-12(6-3)15-13(14(16)17)11-18-10-5-2/h5,12-13,15H,2,4,6-11H2,1,3H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=UXVYEBXWJUDTQB-ABLWVSNPSA-N PUBMED=3-Octanone_Amine_batch5_P5_E4.mzML:scan:574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353671 SCANS=10644 56.151131 1609.80127 78.037712 2261.21167 92.550201 4151.673828 92.555153 2397.242188 95.010674 4106.243164 95.389687 2116.883789 96.068703 6162.189453 97.076149 3633.01416 124.08654 2459.295166 138.065628 10944.233398 139.018921 3755.449707 139.049835 2911.854492 155.08168 2324.922119 159.081192 4639.486328 160.063934 2607.978027 160.084671 2539.630127 166.999039 2539.306396 167.013535 94104.3125 167.028275 2626.782959 170.569489 2086.451904 184.040375 2818.530273 184.096558 2022.790527 193.167679 2128.184082 250.190796 18580.25 252.243713 4554.050293 261.548096 2666.793213 264.205139 2062.970215 268.205078 2370.655762 296.138397 2988.25415 296.1651 119605.851562 296.195709 8067.493164 296.231781 30206.777344 296.299103 2507.406006 END IONS BEGIN IONS TITLE=CCMSLIB00016353672 PEPMASS=290.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCP(=O)(O)O INCHI=InChI=1S/C11H16NO6P/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-19(16,17)18/h1-4,10,12-13H,5-7H2,(H,14,15)(H2,16,17,18) INCHIAUX=ZLFIIJMTLSPVHN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353672 SCANS=10645 52.023529 1895.704834 55.703522 2214.915527 60.83226 2195.590332 61.017288 4943.733887 75.521179 2004.223999 80.974564 3807.570557 92.550682 2978.185547 97.005386 3877.101562 98.000473 5984.374512 105.070351 3350.008789 107.049767 3545.558594 108.021156 39004.128906 109.005287 8701.513672 119.049263 5340.84375 121.064613 5795.202637 123.044258 11074.282227 126.022346 2862.261719 126.031563 41180.113281 135.057205 3224.065918 135.067764 175376.65625 135.078506 5589.933105 136.075638 10235.396484 145.054047 3214.637451 145.064621 22191.107422 147.044113 6030.844727 148.0755 30864.744141 162.091125 21683.470703 165.054321 21931.119141 174.357147 2518.32666 198.03183 6795.921875 209.037003 3858.00415 226.040573 3600.262207 226.062485 60569.007812 227.046814 26963.054688 244.020859 16211.114258 244.072998 2286123.5 244.113327 8919.0 244.125504 15100.378906 290.081329 280080.0625 290.210876 7328.57373 290.253845 2376.297607 290.28299 12502.750977 END IONS BEGIN IONS TITLE=CCMSLIB00016353673 PEPMASS=312.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCP(=O)(O)O INCHI=InChI=1S/C11H16NO6P/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-19(16,17)18/h1-4,10,12-13H,5-7H2,(H,14,15)(H2,16,17,18) INCHIAUX=ZLFIIJMTLSPVHN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353673 SCANS=10646 52.301609 1875.225342 54.442471 1613.593506 54.74432 1618.803711 68.113533 1839.805908 92.551033 4302.700195 130.002808 10094.275391 134.334473 2135.438721 148.013321 64122.382812 148.038696 6338.000977 179.753067 2090.717773 180.778152 2170.907471 205.010635 3680.356201 206.044937 2440.14209 221.797714 2007.825317 238.024445 2640.216064 248.044662 31233.291016 266.054871 125232.203125 266.084015 4153.143066 294.049469 2704.926025 312.060028 227788.71875 312.195282 6475.845703 312.325653 7142.88916 312.361694 12379.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016353674 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) INCHIAUX=ZMRWHIGBHMBVSU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353674 SCANS=10647 58.614819 1984.291382 66.685242 2239.119385 88.994034 2126.591064 91.054817 6766.757812 92.548927 4246.669434 92.553963 4686.148926 104.071007 3728.093506 105.070297 2758.794189 107.049347 198491.109375 111.109131 7308.229004 119.049133 33613.265625 121.064537 4927.402344 123.044182 36666.078125 132.413406 2155.353516 134.059464 3651.578613 136.0755 626528.6875 136.262817 2234.382324 144.080414 25613.990234 147.04393 32005.972656 156.166458 9411.226562 161.106949 7291.049316 164.069839 6681.654297 165.054367 313094.28125 166.999908 2439.260986 175.097137 7004.15332 182.080887 504667.65625 207.729584 2772.716064 213.090378 8628.46582 225.09053 6691.915039 270.111847 108432.992188 289.183289 4575.700195 298.108063 5008.912598 308.829468 2504.379395 316.11673 27069.464844 316.153961 14409.209961 316.245697 2287.187256 END IONS BEGIN IONS TITLE=CCMSLIB00016353675 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) INCHIAUX=ZMRWHIGBHMBVSU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353675 SCANS=10648 50.38158 2198.136475 55.83815 2449.004395 57.828739 2353.376953 67.526894 4255.736816 71.114273 2366.099365 82.836884 2504.45166 91.054764 11221.472656 92.549744 9674.321289 92.555977 5162.383789 93.070236 3847.296875 93.424606 2538.008301 93.508469 2281.56665 95.049362 10569.258789 99.59623 2934.994873 103.05439 4691.338379 105.069878 2714.223389 106.065247 3194.008545 107.049393 116841.734375 119.049294 128427.757812 121.028557 18948.851562 121.064774 20032.933594 123.044144 179675.265625 123.053497 4268.42627 131.049316 3510.876221 132.044449 27919.158203 133.05246 15086.941406 133.064667 2757.36084 134.059921 245916.78125 134.074997 3852.167236 135.044159 36713.980469 135.057053 3629.813477 135.067688 145921.03125 136.065613 5928.585938 136.075562 74975.570312 137.059357 4348.781738 138.853165 2887.484619 146.059937 33810.949219 147.043869 130248.554688 147.055786 6438.157715 148.075516 172392.265625 150.055054 6192.008301 151.062729 52152.867188 151.781021 2769.996826 152.070465 162602.421875 158.059814 7486.607422 159.067535 4813.336914 164.07016 3827.727783 165.054428 299668.625 180.934097 3377.43457 182.081268 41306.054688 188.02623 3263.278809 192.064957 18395.423828 194.080811 18071.0 195.080032 3537.298828 203.37648 2909.505371 204.560928 2668.616943 213.090714 823983.75 223.075043 9484.441406 224.107376 4165.738281 225.090302 3775.570312 225.286621 2951.5896 230.129364 6965.34375 231.131805 48044.335938 234.091568 19331.125 236.068619 3513.409668 237.07869 10929.041992 242.116638 3480.878906 250.085754 85131.898438 252.101456 328636.59375 253.134048 4776.050781 270.052307 14023.405273 270.112 2062266.125 270.159851 8956.424805 270.172882 14488.375 276.133148 3540.223877 277.136993 75208.203125 287.138367 6295.99707 289.144745 11081.161133 298.106689 84815.984375 298.141541 4381.485352 299.139526 15442.494141 316.117493 508290.40625 316.158264 6973.118164 316.281586 3341.418945 END IONS BEGIN IONS TITLE=CCMSLIB00016353676 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) INCHIAUX=ZMRWHIGBHMBVSU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353676 SCANS=10649 54.488548 1988.39978 60.816101 1822.395752 77.03933 2651.49585 79.054893 17711.111328 91.054947 2709.308105 92.552299 3919.87915 95.049629 6374.082031 106.06543 34916.160156 107.049362 85987.945312 118.065041 18226.445312 119.049202 34516.152344 121.064484 4070.399658 123.044067 76549.648438 135.043961 265339.28125 135.054764 5462.365723 135.067581 102940.796875 136.075546 124047.203125 136.08609 5515.343262 147.03273 4068.633545 147.043869 58856.269531 147.055283 2906.859863 152.070343 24546.460938 153.054428 4796.800293 156.32518 2475.395996 165.054443 244927.015625 165.074722 3741.89917 181.065002 5092.432617 182.080994 176322.53125 197.095474 7852.463379 207.079422 5982.764648 209.095993 4060.813477 224.083969 3499.731445 224.106598 108483.90625 253.085663 6311.702148 270.11203 586318.3125 277.604919 2600.453857 316.11734 150921.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353677 PEPMASS=316.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) INCHIAUX=ZMRWHIGBHMBVSU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1953 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353677 SCANS=10650 52.697601 2153.182373 56.345669 2266.808105 67.527069 2323.720459 69.738892 2285.532471 73.443649 2362.597656 77.03949 3084.318359 78.271202 2351.055908 79.054802 27953.990234 91.05484 8420.366211 95.049606 17126.453125 106.065353 42218.890625 107.049408 141326.546875 112.318108 3072.233887 118.065483 30490.09375 119.049347 58957.144531 121.065437 4148.957031 123.035004 2977.324951 123.044144 131227.46875 123.053528 3259.906006 135.043991 467807.96875 135.067535 173366.625 135.078247 4196.168945 136.067413 3692.14502 136.075562 216973.234375 146.060333 3406.526855 147.04393 104196.898438 152.070633 41829.257812 153.054443 5590.598145 164.070328 5535.494629 165.054459 425267.5625 181.064728 12173.148438 182.067993 2992.01416 182.080963 285684.03125 195.080734 4614.649902 197.09639 10745.132812 207.080261 7718.725098 209.096466 5748.187012 224.083954 6209.866699 224.106628 162938.03125 235.07431 7155.844238 253.08432 13726.918945 270.11203 913969.3125 270.17337 6524.245605 274.010712 3090.851318 316.117462 271422.0625 316.22998 2958.90332 END IONS BEGIN IONS TITLE=CCMSLIB00016353678 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H17NO5/c19-13-8-6-11(7-9-13)10-14(16(20)21)18-15(17(22)23)12-4-2-1-3-5-12/h1-9,14-15,18-19H,10H2,(H,20,21)(H,22,23) INCHIAUX=ZMRWHIGBHMBVSU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353678 SCANS=10651 50.39151 1690.435425 58.174671 1768.583374 59.33213 1829.259277 86.304863 1936.083374 92.549469 2397.550537 107.944763 2257.217529 128.397797 2357.820312 129.030869 2423.711426 157.025986 3091.866455 204.04715 2165.59668 204.062943 103285.085938 240.411255 2235.15918 242.277252 2151.862793 248.102966 2296.60791 338.061432 4122.72998 338.099426 53180.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016353679 PEPMASS=391.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H18N2O8/c21-12-4-1-10(2-5-12)7-13(17(23)24)19-14(18(25)26)8-11-3-6-16(22)15(9-11)20(27)28/h1-6,9,13-14,19,21-22H,7-8H2,(H,23,24)(H,25,26)/t13?,14-/m0/s1 INCHIAUX=FVGHKEIHKAPPLF-KZUDCZAMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353679 SCANS=10652 58.702648 1885.300903 65.388443 2222.21875 68.084167 1975.128418 68.107613 2160.484131 69.591454 2046.324341 75.992142 2001.885986 92.550911 3786.018799 105.319847 2568.359375 119.049156 28187.603516 123.035896 4681.279297 123.044144 61851.238281 123.052399 4756.77002 135.067902 35091.425781 136.07576 8103.865234 146.059906 41684.933594 146.948868 2965.86499 147.043854 48676.214844 149.023346 19145.044922 154.080322 2648.719971 164.034225 3590.542236 165.054413 108015.179688 167.033386 3926.087891 168.029282 4898.688477 181.060303 17767.933594 191.977524 4452.541504 192.065125 3224.983154 264.953217 2520.648193 285.871796 2659.049805 299.102264 34973.78125 338.041687 2540.759766 345.107513 204168.40625 391.063202 3500.614258 391.112732 47941.480469 391.201538 3688.260498 END IONS BEGIN IONS TITLE=CCMSLIB00016353680 PEPMASS=355.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(Cc3ccc(O)cc3)C(=O)O)c2c1 INCHI=InChI=1S/C20H22N2O4/c1-26-16-6-7-18-17(11-16)14(12-22-18)8-9-21-19(20(24)25)10-13-2-4-15(23)5-3-13/h2-7,11-12,19,21-23H,8-10H2,1H3,(H,24,25) INCHIAUX=YTUTVBDYJTYPJO-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353680 SCANS=10653 61.428871 88393.375 71.225906 90778.875 76.293297 86639.304688 92.549683 198759.6875 92.554588 125233.328125 117.070137 143205.796875 118.216713 112871.726562 130.065094 317727.65625 131.072571 539246.75 132.06546 446513.96875 142.065002 344210.40625 143.072632 1458136.375 144.080536 490376.65625 146.059967 154356.984375 146.097214 128993.25 147.068161 180458.390625 147.079987 261299.640625 148.075439 6041829.0 148.087616 243669.46875 159.067627 5152788.5 159.081375 170882.421875 162.091049 14202496.0 165.05455 278996.125 166.085968 157800.5 173.084747 112610.023438 174.041565 239190.875 174.050613 538409.3125 174.059464 1378803.75 174.066711 982303.0625 174.09108 214078592.0 174.122604 1285761.25 174.150253 192371.203125 174.156143 134642.140625 194.080841 2747720.75 220.095734 225864.828125 309.159485 166434.0 355.164215 6992926.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353681 PEPMASS=377.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(Cc3ccc(O)cc3)C(=O)O)c2c1 INCHI=InChI=1S/C20H22N2O4/c1-26-16-6-7-18-17(11-16)14(12-22-18)8-9-21-19(20(24)25)10-13-2-4-15(23)5-3-13/h2-7,11-12,19,21-23H,8-10H2,1H3,(H,24,25) INCHIAUX=YTUTVBDYJTYPJO-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353681 SCANS=10654 52.59483 2146.076904 60.0443 2461.821777 64.73053 2964.253174 65.726807 2445.725342 84.683357 2525.016602 92.551292 9956.020508 94.285072 6030.176758 96.005592 3772.516846 107.049187 3073.639648 109.600456 2615.37207 112.087059 2871.117676 121.028313 7072.208984 121.064934 3316.062012 141.783127 2876.700195 144.080917 8639.621094 159.041595 17297.443359 172.072952 86968.609375 174.091156 132261.65625 174.106064 5901.128906 182.16507 22915.505859 187.035828 16198.594727 187.087189 3096.110107 189.101761 8013.369629 190.083237 7948.708984 196.073135 16366.486328 204.062912 209048.953125 210.112274 3121.886963 213.099472 272217.5625 216.062851 186388.3125 216.079102 4692.59375 222.914062 2606.654297 270.097748 24719.65625 331.096558 6749.766113 331.140991 23219.421875 333.155212 3903.689453 359.136383 33385.0625 377.018646 5682.179199 377.045654 8855.959961 377.068512 12678.62793 377.146393 1602594.75 377.225006 12510.927734 377.243256 4800.564453 394.863678 3128.274658 END IONS BEGIN IONS TITLE=CCMSLIB00016353682 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H20N4O6/c15-10(12(20)21)5-6-24-18-14(16)17-11(13(22)23)7-8-1-3-9(19)4-2-8/h1-4,10-11,19H,5-7,15H2,(H,20,21)(H,22,23)(H3,16,17,18)/t10-,11?/m0/s1 INCHIAUX=MHOSPEFOLMAISY-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353682 SCANS=10655 54.77776 1957.754883 56.050369 5024.610352 57.176029 2083.177734 58.04081 5883.694824 60.05648 4419.483887 72.045113 51060.894531 74.060722 7318.062988 76.051201 98446.148438 77.702118 2546.779541 89.136978 2352.378662 92.550957 2811.998779 96.146027 2251.807617 102.066544 7432.247559 107.04937 15758.629883 116.073608 3568.121826 116.082024 96143.867188 118.050049 341805.15625 119.049454 5921.49707 121.064934 11854.597656 123.044228 11208.208008 132.076599 4766.306152 135.067734 7247.78418 136.075378 7994.473145 147.043839 10536.393555 148.075058 5353.83252 150.091171 5225.192383 154.669403 2453.049805 160.071503 1119939.625 160.107483 4136.111328 165.05452 55847.976562 174.091095 62889.855469 175.953659 2618.165039 176.106537 23048.058594 177.097824 18230.416016 182.081253 4946.436035 186.856369 2624.008057 192.065109 3523.773926 192.102142 5911.758301 194.766571 3670.456787 220.096527 535353.875 236.090775 4080.02832 238.107605 7595.847168 251.149078 17615.265625 266.102173 25427.613281 295.139648 34090.101562 299.123962 4373.180664 341.14505 442771.125 353.054993 2537.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016353683 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H20N4O6/c15-10(12(20)21)5-6-24-18-14(16)17-11(13(22)23)7-8-1-3-9(19)4-2-8/h1-4,10-11,19H,5-7,15H2,(H,20,21)(H,22,23)(H3,16,17,18)/t10-,11?/m0/s1 INCHIAUX=MHOSPEFOLMAISY-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353683 SCANS=10656 50.863331 1619.077393 53.525188 2041.116577 56.050171 1969.184448 57.413479 1963.754639 58.787128 1734.949219 63.472839 1985.805298 70.157242 2145.968018 72.045082 14635.838867 74.060547 2493.22168 76.051277 22408.787109 92.551964 16246.619141 102.06646 2926.552246 107.049583 3689.947998 116.081993 27733.666016 118.050003 99014.179688 118.058548 5524.250488 123.043968 4459.855957 123.872673 2365.435059 135.877167 2319.248291 147.044159 2603.809082 149.662628 2329.491455 160.057526 4170.033203 160.071442 312785.90625 165.054611 13539.889648 165.817261 2004.548828 174.090958 18097.628906 176.106461 6997.349609 177.097702 3640.111084 220.096436 142581.65625 238.057007 2489.930664 251.149124 3178.479492 266.102264 5427.188477 295.139191 9332.22168 317.96048 4503.399902 341.144867 141124.609375 341.186523 5066.82373 END IONS BEGIN IONS TITLE=CCMSLIB00016353684 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H20N4O6/c15-10(12(20)21)5-6-24-18-14(16)17-11(13(22)23)7-8-1-3-9(19)4-2-8/h1-4,10-11,19H,5-7,15H2,(H,20,21)(H,22,23)(H3,16,17,18)/t10-,11?/m0/s1 INCHIAUX=MHOSPEFOLMAISY-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353684 SCANS=10657 50.486858 2115.951172 58.040871 4581.222168 60.05645 2259.638428 62.298241 1960.593872 72.041443 2221.805176 72.04509 43931.269531 74.060638 6503.651367 76.051231 79402.765625 92.553368 4892.125977 102.066254 4207.092285 107.049377 16295.379883 114.054466 2623.005615 116.082039 90522.734375 116.088493 1727.153687 116.090477 2768.6604 118.050034 323010.4375 119.049339 5356.958008 121.064583 8443.485352 123.044052 13130.711914 132.076111 3155.929932 135.067719 6044.531738 136.075439 7136.225586 147.043686 8823.580078 147.479996 2378.488037 148.075089 5717.600098 150.09082 6938.993652 160.071472 1032847.5625 160.098831 7054.822266 165.054337 48053.910156 174.091187 52362.066406 176.106842 18615.882812 177.09816 18350.021484 180.557175 2553.512207 184.206955 2609.306641 192.101517 4603.916016 201.241516 2785.746826 220.096497 444745.78125 220.140991 3921.32959 236.092392 3823.574219 238.107285 7324.296875 251.149796 16210.224609 266.101135 28538.833984 284.113922 2974.962158 295.140045 36519.273438 323.136841 3609.313232 341.144958 447861.09375 341.392761 3932.2229 END IONS BEGIN IONS TITLE=CCMSLIB00016353685 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O6/c15-14(16)18-24-6-5-10(12(20)21)17-11(13(22)23)7-8-1-3-9(19)4-2-8/h1-4,10-11,17,19H,5-7H2,(H,20,21)(H,22,23)(H4,15,16,18)/t10-,11?/m0/s1 INCHIAUX=MZLANGKZQHYVRK-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2429 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353685 SCANS=10658 54.77776 1957.754883 56.050369 5024.610352 57.176029 2083.177734 58.04081 5883.694824 60.05648 4419.483887 72.045113 51060.894531 74.060722 7318.062988 76.051201 98446.148438 77.702118 2546.779541 89.136978 2352.378662 92.550957 2811.998779 96.146027 2251.807617 102.066544 7432.247559 107.04937 15758.629883 116.073608 3568.121826 116.082024 96143.867188 118.050049 341805.15625 119.049454 5921.49707 121.064934 11854.597656 123.044228 11208.208008 132.076599 4766.306152 135.067734 7247.78418 136.075378 7994.473145 147.043839 10536.393555 148.075058 5353.83252 150.091171 5225.192383 154.669403 2453.049805 160.071503 1119939.625 160.107483 4136.111328 165.05452 55847.976562 174.091095 62889.855469 175.953659 2618.165039 176.106537 23048.058594 177.097824 18230.416016 182.081253 4946.436035 186.856369 2624.008057 192.065109 3523.773926 192.102142 5911.758301 194.766571 3670.456787 220.096527 535353.875 236.090775 4080.02832 238.107605 7595.847168 251.149078 17615.265625 266.102173 25427.613281 295.139648 34090.101562 299.123962 4373.180664 341.14505 442771.125 353.054993 2537.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016353686 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O6/c15-14(16)18-24-6-5-10(12(20)21)17-11(13(22)23)7-8-1-3-9(19)4-2-8/h1-4,10-11,17,19H,5-7H2,(H,20,21)(H,22,23)(H4,15,16,18)/t10-,11?/m0/s1 INCHIAUX=MZLANGKZQHYVRK-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353686 SCANS=10659 50.863331 1619.077393 53.525188 2041.116577 56.050171 1969.184448 57.413479 1963.754639 58.787128 1734.949219 63.472839 1985.805298 70.157242 2145.968018 72.045082 14635.838867 74.060547 2493.22168 76.051277 22408.787109 92.551964 16246.619141 102.06646 2926.552246 107.049583 3689.947998 116.081993 27733.666016 118.050003 99014.179688 118.058548 5524.250488 123.043968 4459.855957 123.872673 2365.435059 135.877167 2319.248291 147.044159 2603.809082 149.662628 2329.491455 160.057526 4170.033203 160.071442 312785.90625 165.054611 13539.889648 165.817261 2004.548828 174.090958 18097.628906 176.106461 6997.349609 177.097702 3640.111084 220.096436 142581.65625 238.057007 2489.930664 251.149124 3178.479492 266.102264 5427.188477 295.139191 9332.22168 317.96048 4503.399902 341.144867 141124.609375 341.186523 5066.82373 END IONS BEGIN IONS TITLE=CCMSLIB00016353687 PEPMASS=341.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N4O6/c15-14(16)18-24-6-5-10(12(20)21)17-11(13(22)23)7-8-1-3-9(19)4-2-8/h1-4,10-11,17,19H,5-7H2,(H,20,21)(H,22,23)(H4,15,16,18)/t10-,11?/m0/s1 INCHIAUX=MZLANGKZQHYVRK-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353687 SCANS=10660 50.486858 2115.951172 58.040871 4581.222168 60.05645 2259.638428 62.298241 1960.593872 72.041443 2221.805176 72.04509 43931.269531 74.060638 6503.651367 76.051231 79402.765625 92.553368 4892.125977 102.066254 4207.092285 107.049377 16295.379883 114.054466 2623.005615 116.082039 90522.734375 116.088493 1727.153687 116.090477 2768.6604 118.050034 323010.4375 119.049339 5356.958008 121.064583 8443.485352 123.044052 13130.711914 132.076111 3155.929932 135.067719 6044.531738 136.075439 7136.225586 147.043686 8823.580078 147.479996 2378.488037 148.075089 5717.600098 150.09082 6938.993652 160.071472 1032847.5625 160.098831 7054.822266 165.054337 48053.910156 174.091187 52362.066406 176.106842 18615.882812 177.09816 18350.021484 180.557175 2553.512207 184.206955 2609.306641 192.101517 4603.916016 201.241516 2785.746826 220.096497 444745.78125 220.140991 3921.32959 236.092392 3823.574219 238.107285 7324.296875 251.149796 16210.224609 266.101135 28538.833984 284.113922 2974.962158 295.140045 36519.273438 323.136841 3609.313232 341.144958 447861.09375 341.392761 3932.2229 END IONS BEGIN IONS TITLE=CCMSLIB00016353688 PEPMASS=318.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H19NO5/c19-13-4-1-11(2-5-13)9-14(17(22)23)18-8-7-12-3-6-15(20)16(21)10-12/h1-6,10,14,18-21H,7-9H2,(H,22,23) INCHIAUX=UOYYCUPRMOINFB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1401 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353688 SCANS=10661 52.293678 5871.48291 54.67897 7273.194336 74.706177 6508.602539 75.918808 8364.836914 76.794983 7780.836914 79.531921 7967.946289 80.104881 7922.158691 81.07 8209.56543 84.499748 7487.206543 86.399391 7752.061523 86.910217 7754.291016 91.054733 329986.46875 92.553482 9459.401367 109.064934 53643.148438 111.044479 7327.623535 119.049309 444307.71875 119.056068 6608.961914 121.065491 9528.521484 123.035919 13862.220703 123.044167 184054.640625 136.067245 9969.417969 136.075531 525782.625 137.037567 49141.589844 137.042603 44113.878906 137.05957 7946930.5 137.081497 51162.613281 147.0439 147069.453125 148.075668 66295.820312 154.086029 144877.265625 164.069839 9758.97168 165.054443 865384.375 180.206345 8108.89209 182.080978 1206145.5 194.081055 31158.191406 272.127594 743983.4375 318.133057 2959077.75 318.316406 11748.018555 END IONS BEGIN IONS TITLE=CCMSLIB00016353689 PEPMASS=340.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H19NO5/c19-13-4-1-11(2-5-13)9-14(17(22)23)18-8-7-12-3-6-15(20)16(21)10-12/h1-6,10,14,18-21H,7-9H2,(H,22,23) INCHIAUX=UOYYCUPRMOINFB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353689 SCANS=10662 52.492859 2762.448486 61.727638 2652.200684 66.853844 2864.369141 71.982033 3127.36792 84.836433 3117.021729 85.027603 7949.110352 88.698463 3237.218262 92.549667 13172.541016 122.796654 3415.253662 148.034851 5012.546387 148.075592 4051.218506 159.041275 25532.703125 172.072418 5161.634766 176.068192 84497.023438 187.036835 25134.654297 204.063553 3875.945801 216.064636 26171.236328 217.068848 40527.707031 233.065079 9941.376953 260.345154 3792.277832 265.10498 4298.937012 266.115326 5657.526855 267.12027 23028.660156 268.115906 4659.466309 277.10434 11440.508789 279.119904 7487.293945 294.108459 8810.476562 294.154419 4384.266113 311.110016 37220.269531 322.104736 15073.035156 323.109772 24144.255859 340.028412 16953.175781 340.114746 2614843.25 340.200562 15964.623047 340.394409 7364.521973 346.307922 3350.97876 END IONS BEGIN IONS TITLE=CCMSLIB00016353690 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-10-5-3-9(4-6-10)8-11(13(18)19)14-7-1-2-12(16)17/h3-6,11,14-15H,1-2,7-8H2,(H,16,17)(H,18,19) INCHIAUX=QKCPFXZZZPODSY-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353690 SCANS=10663 56.047581 6341.919434 56.050308 123018.570312 57.816139 3481.091797 58.06551 3807.607422 59.061329 4015.30957 61.795589 3475.718994 67.641113 3950.195312 74.060753 71203.945312 75.674942 3578.685303 77.039284 5199.375977 84.044907 27080.035156 86.096573 3973.799072 87.044853 6296.996582 92.553223 5281.9375 95.049522 4735.219727 97.241478 4166.706055 98.06031 23495.617188 102.041283 18740.169922 102.044197 14563.227539 102.055321 2576405.5 102.073242 7516.761719 102.552483 4156.174805 107.049438 3381680.75 107.06459 18688.035156 116.070793 92459.867188 120.065643 570436.5 121.065109 8987.263672 123.044296 10362.870117 126.055107 8065.352539 136.076157 6598.494629 136.966568 4853.830078 139.039322 10338.015625 144.06543 1103479.75 145.049484 15989.091797 147.044235 5280.700684 152.070572 15872.348633 162.047714 25361.470703 162.053848 18842.689453 162.075897 3487788.0 162.103821 23021.945312 162.111862 10313.120117 163.038147 3994.716553 165.054535 11867.791992 181.04924 14548.308594 181.061142 15943.881836 187.127792 4935.767578 198.074921 10728.975586 204.102097 39836.03125 222.11235 25626.314453 222.148987 6911.037598 227.028641 284414.21875 227.065048 8454.104492 230.32164 4066.22998 268.039612 14729.850586 268.120087 43915.789062 268.152374 34494.902344 268.20224 12845.814453 END IONS BEGIN IONS TITLE=CCMSLIB00016353691 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-10-5-3-9(4-6-10)8-11(13(18)19)14-7-1-2-12(16)17/h3-6,11,14-15H,1-2,7-8H2,(H,16,17)(H,18,19) INCHIAUX=QKCPFXZZZPODSY-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353691 SCANS=10664 51.521221 22375.363281 55.875889 22633.234375 56.881229 23808.210938 66.032173 27573.912109 69.033562 46284.542969 85.21434 26891.453125 86.059448 230682.6875 86.065002 52949.410156 87.043427 1289564.125 87.049309 140449.59375 90.97596 155037.984375 91.053947 46788.675781 92.55072 90523.890625 94.014664 28406.03125 95.048401 88170.757812 98.963593 31341.171875 104.07093 905752.5625 104.991371 102673.117188 107.049026 78748.054688 119.049316 944184.3125 121.064972 280198.0625 123.044151 1803211.125 123.052643 34867.011719 135.067459 35367.222656 136.075653 1759491.125 146.018112 102632.992188 147.043915 1585975.5 147.080276 193068.96875 158.963196 107291.539062 159.080124 32451.439453 165.05452 4853721.5 165.066452 63254.890625 175.07518 265212.25 176.106277 50916.050781 182.080994 954458.9375 186.091187 499216.96875 187.075546 287122.71875 204.063202 95783.78125 204.085632 221334.21875 204.101807 13241288.0 206.03978 277657.25 206.785416 37537.167969 222.078629 112394.695312 222.09259 161030.59375 222.112213 9412160.0 227.028976 172345.0625 227.065598 40733.761719 250.107544 201520.125 268.045441 109903.757812 268.061951 180214.546875 268.119354 12059282.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353692 PEPMASS=290.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-10-5-3-9(4-6-10)8-11(13(18)19)14-7-1-2-12(16)17/h3-6,11,14-15H,1-2,7-8H2,(H,16,17)(H,18,19) INCHIAUX=QKCPFXZZZPODSY-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353692 SCANS=10665 52.56044 7360.881348 56.55637 7654.571289 60.40971 8470.131836 61.126732 8452.824219 63.724091 7838.811523 70.219269 9405.919922 71.982567 18132.980469 72.524384 9211.040039 83.060951 10889.353516 86.015137 37006.648438 90.977158 599413.9375 90.98217 11807.495117 92.549377 30510.689453 109.026283 139228.296875 126.052567 268857.125 135.271133 8840.855469 158.963913 475634.71875 159.042114 21969.8125 169.955292 9433.802734 183.05011 17588.777344 187.036331 23585.466797 204.062759 95875.882812 207.956497 11465.143555 226.951019 95164.171875 227.028702 201739.109375 230.128372 22405.689453 244.094101 18839.591797 244.145569 9517.885742 272.088898 2681923.75 272.168701 13075.006836 290.099426 3771751.75 290.283173 28955.691406 END IONS BEGIN IONS TITLE=CCMSLIB00016353693 PEPMASS=276.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H17N3O3/c18-12-3-1-10(2-4-12)7-13(14(19)20)16-6-5-11-8-15-9-17-11/h1-4,8-9,13,16,18H,5-7H2,(H,15,17)(H,19,20) INCHIAUX=WRTNLSVSEBTNOJ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353693 SCANS=10666 55.29504 4381.445312 57.53104 20853.914062 63.247051 4889.020508 65.705933 4478.446777 68.050171 10400.34375 69.03231 9047.474609 75.756432 4772.727539 81.045624 6068.755859 82.053703 7964.971191 83.060944 528494.5625 83.06514 8537.68457 83.068298 9147.911133 87.194397 6052.944824 92.548279 8406.082031 92.554382 15259.723633 95.060783 936195.0625 107.049858 7410.049805 110.07151 167280.96875 112.079552 9503.422852 112.087143 178585.21875 113.071007 8615.079102 119.049103 24940.927734 121.065002 66339.226562 123.044067 52227.648438 124.087357 16560.550781 135.067856 35370.4375 136.075577 293674.1875 136.085495 9452.94043 147.043427 31454.558594 148.07547 313492.34375 148.087631 11752.831055 149.631027 5900.549316 150.091431 9812.074219 157.274887 6331.141602 163.441101 5377.470703 165.054413 59048.261719 182.080566 27423.554688 186.091934 6722.801758 194.08075 40110.914062 201.102219 28939.908203 203.155777 6104.785156 213.101364 42060.214844 228.452072 7518.342285 230.040283 12372.097656 230.080444 75166.601562 230.091446 48782.511719 230.128464 10526282.0 230.166519 66586.195312 230.175949 78542.429688 230.189087 24037.873047 230.202866 14152.293945 240.112015 8830.973633 258.123016 11824.005859 276.070587 27546.195312 276.13385 4555355.0 276.182465 23880.212891 276.196075 28316.404297 276.266632 10668.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016353694 PEPMASS=298.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H17N3O3/c18-12-3-1-10(2-4-12)7-13(14(19)20)16-6-5-11-8-15-9-17-11/h1-4,8-9,13,16,18H,5-7H2,(H,15,17)(H,19,20) INCHIAUX=WRTNLSVSEBTNOJ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353694 SCANS=10667 71.149002 18042.90625 74.527634 50577.460938 89.494453 22278.417969 92.551918 86866.570312 102.129311 19363.535156 103.99688 20547.501953 117.042358 261120.890625 118.037827 33819.664062 118.050262 254011.765625 134.068756 6598684.0 146.06926 40164.8125 147.076462 32277.982422 159.042816 24918.636719 160.074036 21385.515625 172.073242 83234.0625 179.637543 26604.400391 191.065918 196373.703125 192.082642 21273.591797 193.117462 23158.863281 204.063614 101280.507812 210.590088 22119.777344 216.0625 198724.421875 230.128601 96584.5 249.47142 27289.404297 252.109863 516403.4375 263.600098 22348.777344 270.121613 106971.109375 280.105225 311872.09375 296.378937 22779.119141 298.02597 69234.46875 298.046082 204347.515625 298.059723 200925.203125 298.115692 27983472.0 298.171722 137506.78125 298.186249 194578.890625 298.206543 54796.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016353695 PEPMASS=353.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-16(18)19-8-2-1-3-12(14(22)23)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,20-21H,1-3,8-9H2,(H,22,23)(H,24,25)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=PJHZJEZIQIDFFK-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353695 SCANS=10668 50.97113 2265.24707 60.056301 10697.089844 63.398319 3495.259277 73.064293 7179.109863 84.081337 141034.203125 85.065079 10300.864258 86.071838 8452.891602 86.09687 14177.033203 87.079514 3833.310791 88.294006 6758.016113 90.977257 25126.791016 92.552696 15757.363281 96.081398 15421.162109 97.076569 4467.616699 99.091957 43123.027344 101.095192 16539.314453 102.091476 8164.611816 109.075897 3801.872559 111.091461 4007.494385 114.091499 3324.96875 119.048721 8287.103516 121.065063 8513.313477 123.044243 13420.841797 126.102531 42361.863281 127.086693 57593.640625 128.070999 4224.903809 128.118179 33808.914062 130.086136 63566.5625 133.084488 4585.825684 135.067245 15854.47168 136.07579 18635.939453 140.070221 10964.172852 144.113022 865485.5625 145.144424 34928.78125 147.044159 15289.858398 148.075226 5203.086914 149.01825 7942.481934 150.090866 5118.280273 151.085846 3709.31665 158.963943 23571.095703 163.086197 11076.53125 165.054367 36892.171875 172.107727 69428.992188 173.115448 6855.297363 174.123718 15496.242188 176.029449 11573.378906 182.080978 5200.565918 188.126312 48682.5 189.134354 712868.25 202.122589 6787.638672 204.138306 63536.863281 226.950439 4426.989258 229.133362 4702.289551 230.115952 3328.101807 245.129013 6351.240723 246.159286 21299.376953 247.117737 4670.420898 247.143677 119472.429688 247.170288 3591.537109 248.12796 83397.03125 250.142349 4774.875977 263.186035 65033.476562 265.155212 16856.925781 275.139282 9704.261719 290.149048 69704.890625 291.099945 3395.42627 291.133301 140886.265625 291.181702 5416.311523 292.165924 4641.189941 293.148834 21156.195312 294.132507 14298.679688 307.176636 10751.205078 308.159882 49322.28125 309.190552 6154.918945 311.160797 11016.908203 336.154724 21785.748047 353.181335 2086216.25 353.272858 13021.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016353696 PEPMASS=353.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-16(18)19-8-2-1-3-12(14(22)23)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,20-21H,1-3,8-9H2,(H,22,23)(H,24,25)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=PJHZJEZIQIDFFK-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353696 SCANS=10669 60.056221 4330.120117 65.681839 2423.996826 66.862663 2190.00415 73.064323 4040.349609 84.07634 5402.588867 84.081337 95781.484375 85.065132 7451.266113 86.071777 7369.895996 86.096817 12553.55957 88.294678 3933.090576 92.552467 6102.474609 96.081291 13067.570312 98.761322 2469.901611 99.092018 29570.582031 100.086929 3785.375977 101.095016 11856.207031 111.091743 4286.721191 112.075867 4198.422363 114.091583 3667.570068 121.065483 5074.78418 123.044296 6995.832031 126.102707 35372.921875 127.086678 35741.816406 128.118362 21733.744141 130.086121 37144.808594 135.067932 8625.763672 136.075592 13981.469727 140.070786 5816.553711 144.113037 627540.25 145.144897 24205.136719 147.044052 9220.210938 147.11203 2511.262207 148.075729 3503.931885 155.080276 3159.75415 156.112198 2937.98291 163.086151 8837.085938 165.054184 22033.755859 169.54361 3192.998047 172.107742 59043.460938 173.115753 6537.311523 174.122894 14158.709961 188.126572 35716.078125 189.134384 515361.0625 202.122467 8998.472656 204.138245 48692.007812 214.121109 2697.545166 221.164963 3446.429443 230.117493 3285.404297 245.12883 2861.108398 246.158768 21340.412109 247.143768 73368.195312 248.127899 54589.734375 250.142487 3327.404297 263.186127 56655.691406 265.15509 8911.138672 275.139191 7809.149414 290.149567 57784.78125 291.133453 64569.421875 292.164459 3461.013672 293.148773 14945.969727 294.133942 9254.37793 307.175842 9121.374023 308.1604 24783.451172 309.192261 4636.164551 311.160583 5674.867676 336.155243 16426.878906 342.675781 2661.742676 353.181427 1334915.875 357.738068 2908.706299 END IONS BEGIN IONS TITLE=CCMSLIB00016353697 PEPMASS=353.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-16(18)19-8-2-1-3-12(14(22)23)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,20-21H,1-3,8-9H2,(H,22,23)(H,24,25)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=PJHZJEZIQIDFFK-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353697 SCANS=10670 51.52364 1993.68103 60.056339 2328.327881 66.988319 2137.926025 67.975121 2105.324463 72.763924 1867.728271 73.064461 2634.670654 79.235603 2169.676514 84.081337 42314.957031 85.065491 3401.458008 86.09697 5448.604492 88.294144 2455.855225 92.553192 3174.787354 92.566803 2597.516113 92.693977 2189.908203 96.081207 5635.846191 99.092232 14597.155273 101.095169 4912.531738 121.064209 3215.642334 126.10305 13708.359375 127.0867 19081.816406 128.118103 9448.47168 130.086319 14944.12793 133.0849 3512.237793 135.068161 2728.574951 136.075836 6788.983398 144.113068 312744.375 145.144791 9804.271484 147.112305 3002.60376 148.075531 2668.84668 160.075714 2797.207275 163.086044 3588.691162 165.054367 10537.884766 172.107681 23338.671875 173.116104 3593.857178 174.123108 6064.785156 182.081345 2577.730713 188.126343 17645.708984 189.116501 2813.803955 189.134399 267145.125 202.123428 3290.982422 204.138184 23549.345703 229.132172 3130.919678 246.160187 10177.896484 247.143997 35686.199219 247.304733 2796.095215 248.128159 22991.808594 263.186035 27849.052734 265.153931 4639.22998 275.138519 5050.710449 280.073425 3171.582275 290.149261 24665.957031 291.133301 42062.472656 293.15033 5606.804688 294.132538 2976.35083 307.174408 4993.410645 308.160065 9757.44043 309.192383 3053.028809 311.158234 3549.682861 336.155151 8964.042969 353.041351 2949.63501 353.181427 772172.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353698 PEPMASS=353.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-16(18)19-8-2-1-3-12(14(22)23)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,20-21H,1-3,8-9H2,(H,22,23)(H,24,25)(H4,17,18,19)/t12-,13?/m0/s1 INCHIAUX=PJHZJEZIQIDFFK-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353698 SCANS=10671 60.05648 5811.270508 60.976082 2173.705811 61.052341 2406.299316 70.946503 3228.606445 73.06424 3083.0 84.081367 84879.03125 85.065262 5657.442871 86.071709 4133.396973 86.096939 11251.033203 88.294434 3112.80127 92.548759 3461.341553 92.553596 5028.464844 94.480873 2510.039795 96.081238 6921.121094 99.092163 22579.078125 101.095047 13682.188477 102.090958 2287.181885 111.09198 4758.79248 112.075569 3581.006348 119.049217 2871.858887 121.064987 5079.30957 123.044357 3679.802979 126.102783 30187.927734 127.086548 34465.585938 128.071014 3357.280762 128.118256 15910.929688 130.08609 31425.703125 133.084259 4903.450195 135.06778 5588.976074 136.075806 13082.192383 140.070587 5271.479004 144.113052 529803.375 145.144485 15458.166992 147.044495 5727.698242 148.075821 5790.510742 155.0811 4497.902344 163.08667 8414.40332 165.054352 19451.425781 170.483887 2736.030273 172.107773 41342.730469 173.11528 6288.103027 174.123825 8912.873047 182.081299 6089.646973 188.126572 31648.521484 189.121109 7119.075195 189.134399 422526.375 202.122116 6368.495117 204.138336 51438.957031 230.896149 2833.369873 245.127884 3785.018799 246.159454 14402.896484 247.143692 56361.78125 248.103485 4516.358887 248.127975 41779.320312 263.186096 46875.773438 265.154175 6403.853516 275.140137 9194.349609 284.05426 4123.025391 290.150055 41763.917969 291.133301 55505.015625 293.148376 11393.421875 294.13266 7059.305176 307.176544 5553.553223 308.160767 16192.793945 309.192505 4923.862793 311.16098 5639.405762 330.058838 5086.871094 336.15506 11816.725586 353.092255 8154.229004 353.181427 1096442.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353699 PEPMASS=353.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-12(14(22)23)3-1-2-8-19-16(18)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,21H,1-3,8-9,17H2,(H,22,23)(H,24,25)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=FBDACKZKAULEQO-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353699 SCANS=10672 50.97113 2265.24707 60.056301 10697.089844 63.398319 3495.259277 73.064293 7179.109863 84.081337 141034.203125 85.065079 10300.864258 86.071838 8452.891602 86.09687 14177.033203 87.079514 3833.310791 88.294006 6758.016113 90.977257 25126.791016 92.552696 15757.363281 96.081398 15421.162109 97.076569 4467.616699 99.091957 43123.027344 101.095192 16539.314453 102.091476 8164.611816 109.075897 3801.872559 111.091461 4007.494385 114.091499 3324.96875 119.048721 8287.103516 121.065063 8513.313477 123.044243 13420.841797 126.102531 42361.863281 127.086693 57593.640625 128.070999 4224.903809 128.118179 33808.914062 130.086136 63566.5625 133.084488 4585.825684 135.067245 15854.47168 136.07579 18635.939453 140.070221 10964.172852 144.113022 865485.5625 145.144424 34928.78125 147.044159 15289.858398 148.075226 5203.086914 149.01825 7942.481934 150.090866 5118.280273 151.085846 3709.31665 158.963943 23571.095703 163.086197 11076.53125 165.054367 36892.171875 172.107727 69428.992188 173.115448 6855.297363 174.123718 15496.242188 176.029449 11573.378906 182.080978 5200.565918 188.126312 48682.5 189.134354 712868.25 202.122589 6787.638672 204.138306 63536.863281 226.950439 4426.989258 229.133362 4702.289551 230.115952 3328.101807 245.129013 6351.240723 246.159286 21299.376953 247.117737 4670.420898 247.143677 119472.429688 247.170288 3591.537109 248.12796 83397.03125 250.142349 4774.875977 263.186035 65033.476562 265.155212 16856.925781 275.139282 9704.261719 290.149048 69704.890625 291.099945 3395.42627 291.133301 140886.265625 291.181702 5416.311523 292.165924 4641.189941 293.148834 21156.195312 294.132507 14298.679688 307.176636 10751.205078 308.159882 49322.28125 309.190552 6154.918945 311.160797 11016.908203 336.154724 21785.748047 353.181335 2086216.25 353.272858 13021.589844 END IONS BEGIN IONS TITLE=CCMSLIB00016353700 PEPMASS=353.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-12(14(22)23)3-1-2-8-19-16(18)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,21H,1-3,8-9,17H2,(H,22,23)(H,24,25)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=FBDACKZKAULEQO-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353700 SCANS=10673 60.056221 4330.120117 65.681839 2423.996826 66.862663 2190.00415 73.064323 4040.349609 84.07634 5402.588867 84.081337 95781.484375 85.065132 7451.266113 86.071777 7369.895996 86.096817 12553.55957 88.294678 3933.090576 92.552467 6102.474609 96.081291 13067.570312 98.761322 2469.901611 99.092018 29570.582031 100.086929 3785.375977 101.095016 11856.207031 111.091743 4286.721191 112.075867 4198.422363 114.091583 3667.570068 121.065483 5074.78418 123.044296 6995.832031 126.102707 35372.921875 127.086678 35741.816406 128.118362 21733.744141 130.086121 37144.808594 135.067932 8625.763672 136.075592 13981.469727 140.070786 5816.553711 144.113037 627540.25 145.144897 24205.136719 147.044052 9220.210938 147.11203 2511.262207 148.075729 3503.931885 155.080276 3159.75415 156.112198 2937.98291 163.086151 8837.085938 165.054184 22033.755859 169.54361 3192.998047 172.107742 59043.460938 173.115753 6537.311523 174.122894 14158.709961 188.126572 35716.078125 189.134384 515361.0625 202.122467 8998.472656 204.138245 48692.007812 214.121109 2697.545166 221.164963 3446.429443 230.117493 3285.404297 245.12883 2861.108398 246.158768 21340.412109 247.143768 73368.195312 248.127899 54589.734375 250.142487 3327.404297 263.186127 56655.691406 265.15509 8911.138672 275.139191 7809.149414 290.149567 57784.78125 291.133453 64569.421875 292.164459 3461.013672 293.148773 14945.969727 294.133942 9254.37793 307.175842 9121.374023 308.1604 24783.451172 309.192261 4636.164551 311.160583 5674.867676 336.155243 16426.878906 342.675781 2661.742676 353.181427 1334915.875 357.738068 2908.706299 END IONS BEGIN IONS TITLE=CCMSLIB00016353701 PEPMASS=353.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-12(14(22)23)3-1-2-8-19-16(18)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,21H,1-3,8-9,17H2,(H,22,23)(H,24,25)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=FBDACKZKAULEQO-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353701 SCANS=10674 51.52364 1993.68103 60.056339 2328.327881 66.988319 2137.926025 67.975121 2105.324463 72.763924 1867.728271 73.064461 2634.670654 79.235603 2169.676514 84.081337 42314.957031 85.065491 3401.458008 86.09697 5448.604492 88.294144 2455.855225 92.553192 3174.787354 92.566803 2597.516113 92.693977 2189.908203 96.081207 5635.846191 99.092232 14597.155273 101.095169 4912.531738 121.064209 3215.642334 126.10305 13708.359375 127.0867 19081.816406 128.118103 9448.47168 130.086319 14944.12793 133.0849 3512.237793 135.068161 2728.574951 136.075836 6788.983398 144.113068 312744.375 145.144791 9804.271484 147.112305 3002.60376 148.075531 2668.84668 160.075714 2797.207275 163.086044 3588.691162 165.054367 10537.884766 172.107681 23338.671875 173.116104 3593.857178 174.123108 6064.785156 182.081345 2577.730713 188.126343 17645.708984 189.116501 2813.803955 189.134399 267145.125 202.123428 3290.982422 204.138184 23549.345703 229.132172 3130.919678 246.160187 10177.896484 247.143997 35686.199219 247.304733 2796.095215 248.128159 22991.808594 263.186035 27849.052734 265.153931 4639.22998 275.138519 5050.710449 280.073425 3171.582275 290.149261 24665.957031 291.133301 42062.472656 293.15033 5606.804688 294.132538 2976.35083 307.174408 4993.410645 308.160065 9757.44043 309.192383 3053.028809 311.158234 3549.682861 336.155151 8964.042969 353.041351 2949.63501 353.181427 772172.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353702 PEPMASS=353.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H24N4O5/c17-12(14(22)23)3-1-2-8-19-16(18)20-13(15(24)25)9-10-4-6-11(21)7-5-10/h4-7,12-13,21H,1-3,8-9,17H2,(H,22,23)(H,24,25)(H3,18,19,20)/t12-,13?/m0/s1 INCHIAUX=FBDACKZKAULEQO-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353702 SCANS=10675 60.05648 5811.270508 60.976082 2173.705811 61.052341 2406.299316 70.946503 3228.606445 73.06424 3083.0 84.081367 84879.03125 85.065262 5657.442871 86.071709 4133.396973 86.096939 11251.033203 88.294434 3112.80127 92.548759 3461.341553 92.553596 5028.464844 94.480873 2510.039795 96.081238 6921.121094 99.092163 22579.078125 101.095047 13682.188477 102.090958 2287.181885 111.09198 4758.79248 112.075569 3581.006348 119.049217 2871.858887 121.064987 5079.30957 123.044357 3679.802979 126.102783 30187.927734 127.086548 34465.585938 128.071014 3357.280762 128.118256 15910.929688 130.08609 31425.703125 133.084259 4903.450195 135.06778 5588.976074 136.075806 13082.192383 140.070587 5271.479004 144.113052 529803.375 145.144485 15458.166992 147.044495 5727.698242 148.075821 5790.510742 155.0811 4497.902344 163.08667 8414.40332 165.054352 19451.425781 170.483887 2736.030273 172.107773 41342.730469 173.11528 6288.103027 174.123825 8912.873047 182.081299 6089.646973 188.126572 31648.521484 189.121109 7119.075195 189.134399 422526.375 202.122116 6368.495117 204.138336 51438.957031 230.896149 2833.369873 245.127884 3785.018799 246.159454 14402.896484 247.143692 56361.78125 248.103485 4516.358887 248.127975 41779.320312 263.186096 46875.773438 265.154175 6403.853516 275.140137 9194.349609 284.05426 4123.025391 290.150055 41763.917969 291.133301 55505.015625 293.148376 11393.421875 294.13266 7059.305176 307.176544 5553.553223 308.160767 16192.793945 309.192505 4923.862793 311.16098 5639.405762 330.058838 5086.871094 336.15506 11816.725586 353.092255 8154.229004 353.181427 1096442.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353703 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H17NO6/c16-9-3-1-8(2-4-9)5-11(13(18)19)15-7-10(17)6-12(15)14(20)21/h1-4,10-12,16-17H,5-7H2,(H,18,19)(H,20,21) INCHIAUX=KUSGYOIYYWCBHZ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353703 SCANS=10676 54.326832 1737.971802 54.497898 2137.432373 56.386688 2122.481934 64.646744 1818.821411 68.050194 3523.716064 86.060501 32060.021484 86.096992 32829.558594 91.054657 3068.16748 92.550377 6657.933594 95.049629 6637.026367 107.049767 5139.252441 114.055077 3707.888672 119.049232 67934.164062 121.064919 46180.039062 123.035027 4560.402344 123.044083 147599.453125 130.037384 2344.404785 132.06543 182243.234375 132.101654 19460.603516 135.067642 48916.367188 136.07547 16196.598633 136.935059 2545.950439 137.05925 5218.197266 144.065582 4185.404297 147.043823 109706.921875 147.116257 3048.5979 148.075256 11857.526367 160.075745 2319.964844 165.034164 3615.098145 165.054413 262975.34375 165.074615 3268.253906 171.980606 2382.065186 175.097992 2935.881836 186.090439 5822.255371 194.080505 7979.415527 204.048126 4948.720215 204.10228 20093.070312 204.138 131681.546875 222.112091 4360.871582 222.148483 7038.546875 232.097534 3608.812012 250.054916 12708.203125 250.076035 2951.774658 250.106918 536480.875 250.143417 565291.5 296.076172 12645.314453 296.112335 195949.625 296.148743 119541.265625 296.233734 5158.921387 296.262817 3219.142334 296.329285 7006.29541 END IONS BEGIN IONS TITLE=CCMSLIB00016353704 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H17NO6/c16-9-3-1-8(2-4-9)5-11(13(18)19)15-7-10(17)6-12(15)14(20)21/h1-4,10-12,16-17H,5-7H2,(H,18,19)(H,20,21) INCHIAUX=KUSGYOIYYWCBHZ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353704 SCANS=10677 51.10873 1653.802734 69.752853 2222.858643 73.422432 1944.408081 75.554077 2177.021484 82.803329 2056.605957 86.060516 6525.754883 86.096947 31883.90625 91.05529 2456.542725 92.54953 4914.28418 92.554893 4709.507812 101.447792 2118.544189 106.690018 1991.984131 107.049721 3743.564209 119.049248 28067.748047 121.064819 37517.632812 123.044144 74222.929688 123.053322 3448.37915 132.06543 47736.042969 132.101791 9250.578125 135.067795 39999.230469 136.075562 15050.81543 137.060165 2285.255859 144.102249 3306.737793 147.043854 60574.023438 148.075485 13494.703125 165.054428 135712.21875 194.081207 7203.434082 204.101288 7015.269043 204.118607 4749.488281 204.138107 127973.671875 232.096878 3463.304199 234.127502 2190.423584 241.468124 2102.168701 244.060791 2498.380127 250.079926 4493.714355 250.106979 133006.9375 250.143356 464971.0 274.654999 2290.264404 296.112457 49503.1875 296.148712 95508.632812 296.178741 4177.720215 296.259003 4987.219727 296.329773 7902.103516 END IONS BEGIN IONS TITLE=CCMSLIB00016353705 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H17NO6/c16-9-3-1-8(2-4-9)5-11(13(18)19)15-7-10(17)6-12(15)14(20)21/h1-4,10-12,16-17H,5-7H2,(H,18,19)(H,20,21) INCHIAUX=KUSGYOIYYWCBHZ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353705 SCANS=10678 51.694229 1618.605835 53.424461 1823.09314 55.38842 1698.30835 71.137917 2320.814697 76.680344 1981.513672 86.060516 9331.777344 86.096916 12004.333008 91.054649 2280.893555 93.31424 2112.742676 95.049362 2601.10376 119.049202 20615.158203 121.06485 15031.789062 123.044121 49571.871094 128.674072 2061.362061 129.384384 2298.369141 132.065491 81158.570312 132.101898 3269.946045 135.067993 13517.05957 136.075577 5141.48877 137.059799 2104.820312 147.043884 32892.269531 158.311813 2253.683594 165.054413 102135.914062 172.215042 2142.564697 175.097168 3868.814697 175.612335 2333.987793 177.160995 2001.706421 194.081268 2480.60083 204.101746 6703.481934 204.138321 46523.195312 212.655975 2570.23877 232.096786 3462.823486 250.106918 194492.96875 250.143433 180183.484375 296.112274 76297.90625 296.148834 36276.308594 296.179352 3180.651367 296.235657 7531.514648 296.330109 5067.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353706 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H17NO6/c16-9-3-1-8(2-4-9)5-11(13(18)19)15-7-10(17)6-12(15)14(20)21/h1-4,10-12,16-17H,5-7H2,(H,18,19)(H,20,21) INCHIAUX=KUSGYOIYYWCBHZ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353706 SCANS=10679 54.316582 1786.800537 70.178139 2116.020996 86.03344 2382.429688 86.06073 6009.439453 86.097054 37206.664062 91.054947 2383.234863 92.549606 2863.566162 92.554657 5101.345215 95.049789 2648.891357 103.620758 2450.352783 107.049431 5590.499512 119.049454 39387.003906 121.064873 42738.308594 123.044182 86862.359375 123.053223 2309.241211 132.065475 69329.898438 132.10173 17773.175781 135.058304 4522.874023 135.067795 46385.449219 136.075729 21265.90625 137.059601 3442.436523 144.102127 2682.586182 147.032639 4796.880859 147.043961 69763.820312 148.075333 13572.033203 165.054565 168257.96875 175.097946 2503.384033 194.081879 7765.283203 199.84436 2251.977051 204.10202 6983.078125 204.118759 3903.064453 204.138184 138856.15625 222.148911 6121.241699 243.687042 2794.643066 250.080338 5095.92627 250.107162 160309.4375 250.143494 588048.1875 296.112488 70281.476562 296.148956 122256.023438 296.182678 6434.408691 296.23703 7571.65332 296.329163 2636.926025 END IONS BEGIN IONS TITLE=CCMSLIB00016353707 PEPMASS=362.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H19NO7/c20-12-4-1-10(2-5-12)7-13(17(23)24)19-14(18(25)26)8-11-3-6-15(21)16(22)9-11/h1-6,9,13-14,19-22H,7-8H2,(H,23,24)(H,25,26) INCHIAUX=IXFSRQCIJDCVGW-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2846 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353707 SCANS=10680 52.10762 1876.028076 91.054649 2815.833008 92.55043 5868.280762 95.049004 2851.042725 107.049637 7900.891602 119.049156 19125.787109 121.065041 3673.605225 123.044037 43285.910156 135.043854 25919.832031 135.067688 15883.054688 136.075638 43076.578125 137.059494 3862.711914 139.038788 46018.171875 146.059402 18932.246094 147.044022 27551.345703 148.076065 3407.332764 151.06282 24035.865234 152.07048 56460.796875 162.054703 20079.664062 163.038467 12868.842773 163.062225 4045.598145 164.070328 10421.685547 165.054443 88131.984375 165.068268 4726.833008 181.049377 42529.550781 182.080658 25146.076172 182.741516 2397.042969 192.065643 3848.096191 198.075562 29329.716797 208.059402 2614.453369 214.099991 2429.689453 235.074905 5617.806641 253.085617 15745.856445 270.112335 48238.074219 277.908173 2511.990479 284.726807 2711.029541 295.387726 2553.067139 316.11734 376674.4375 362.122498 119661.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016353708 PEPMASS=362.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H19NO7/c20-12-4-1-10(2-5-12)7-13(17(23)24)19-14(18(25)26)8-11-3-6-15(21)16(22)9-11/h1-6,9,13-14,19-22H,7-8H2,(H,23,24)(H,25,26) INCHIAUX=IXFSRQCIJDCVGW-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353708 SCANS=10681 50.752121 2106.243896 53.672451 1920.116699 65.804199 2081.310547 92.551888 5593.464844 95.04924 3163.011963 107.04937 13428.650391 111.043861 8673.286133 118.579193 3159.088867 119.049301 36613.257812 121.064201 7781.453125 123.034752 3326.146729 123.044098 80897.117188 135.044067 40609.976562 135.067749 32215.503906 136.066071 4348.239258 136.075592 69321.96875 137.059433 4623.146973 139.038773 81518.929688 143.302551 2374.608154 146.060043 27838.609375 147.0439 64084.257812 151.062698 30845.341797 152.070419 96155.578125 161.058655 3907.934082 162.054733 23582.365234 163.038773 18020.099609 163.061783 8940.268555 164.070587 14637.388672 165.054398 167190.765625 165.066208 2274.81958 176.070526 2323.361084 181.04924 77457.648438 182.065353 3858.32373 182.081055 53486.890625 192.064224 4994.766602 194.081894 3427.582031 198.075775 51795.964844 208.058884 5504.916504 210.076141 4117.455078 235.074722 6226.323242 241.083176 3343.632324 253.08577 27719.380859 258.472321 2547.581543 270.111786 73433.195312 272.13028 3829.439209 316.11734 556808.625 359.303223 2739.505615 362.056061 4055.311035 362.122681 202926.765625 383.918945 2751.574707 END IONS BEGIN IONS TITLE=CCMSLIB00016353709 PEPMASS=362.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H19NO7/c20-12-4-1-10(2-5-12)7-13(17(23)24)19-14(18(25)26)8-11-3-6-15(21)16(22)9-11/h1-6,9,13-14,19-22H,7-8H2,(H,23,24)(H,25,26) INCHIAUX=IXFSRQCIJDCVGW-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353709 SCANS=10682 51.504669 1874.150024 54.52906 2046.597778 55.031212 2062.931396 59.727131 2077.543945 61.448521 2023.236572 68.10936 2009.341187 68.405006 1973.956421 86.077072 2415.945557 92.550453 10659.351562 95.049408 3766.453613 107.049332 11190.40332 111.044052 4889.449707 119.049232 19063.265625 121.064438 7382.539062 123.03595 3489.503174 123.044083 44430.59375 123.754417 2332.264404 135.043976 27097.779297 135.067841 26802.955078 136.065735 3560.196289 136.075562 56084.160156 137.059204 7099.374023 139.038681 45340.527344 141.51326 2168.75708 146.060013 23582.964844 147.0439 29082.857422 148.664185 2149.744141 151.062653 34853.792969 152.070465 67532.859375 162.054977 21787.185547 163.039185 11951.594727 163.061844 9134.797852 164.070618 11220.126953 165.054398 90278.554688 167.82019 2752.98291 176.070343 2862.526123 181.04921 37846.226562 182.080856 23658.697266 192.064987 7726.654297 198.075714 25619.472656 235.074463 6131.90332 241.084854 2757.770752 252.71727 2642.581055 253.085785 18086.763672 270.11203 58025.222656 299.090912 3286.585205 316.117432 480574.53125 362.08548 1957.172974 362.122772 110051.960938 362.159119 2726.355713 END IONS BEGIN IONS TITLE=CCMSLIB00016353710 PEPMASS=362.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H19NO7/c20-12-4-1-10(2-5-12)7-13(17(23)24)19-14(18(25)26)8-11-3-6-15(21)16(22)9-11/h1-6,9,13-14,19-22H,7-8H2,(H,23,24)(H,25,26) INCHIAUX=IXFSRQCIJDCVGW-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353710 SCANS=10683 57.379829 2372.990234 65.61882 1807.828491 71.613792 2070.663574 75.891113 2175.203613 86.42659 2237.988525 88.912697 2447.794922 92.554337 2458.903076 103.268356 2405.817139 103.316628 2291.190918 119.04911 8705.205078 123.043823 19747.392578 135.043808 11692.84375 135.067368 6648.501953 136.075485 14628.170898 139.038879 19575.576172 146.059662 6884.26123 147.043747 13135.166992 151.063049 7678.613281 152.070312 22709.136719 162.054657 5712.884277 163.039597 5213.901855 164.07016 2796.093018 164.920578 2532.09082 165.054337 41108.367188 181.049347 22406.179688 182.080856 14341.135742 192.065399 2826.961914 198.075851 8391.335938 235.075684 3674.771484 250.585526 2903.056152 253.083984 3663.226318 270.112366 21705.296875 316.117279 135067.96875 362.122742 45666.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016353711 PEPMASS=384.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H19NO7/c20-12-4-1-10(2-5-12)7-13(17(23)24)19-14(18(25)26)8-11-3-6-15(21)16(22)9-11/h1-6,9,13-14,19-22H,7-8H2,(H,23,24)(H,25,26) INCHIAUX=IXFSRQCIJDCVGW-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353711 SCANS=10684 51.176369 1897.608032 55.952122 1862.608276 58.726341 2374.306396 74.017967 2139.054199 92.551682 10065.602539 102.055183 3588.658447 110.005028 2428.697021 112.245934 2145.458496 131.054626 2477.269287 135.067749 4076.179932 148.075775 3588.143555 165.054199 6447.554688 174.090851 6108.675293 204.063461 14908.511719 220.058304 22615.042969 220.077255 2803.022705 220.096588 37417.527344 238.107574 9074.137695 266.101349 8430.148438 284.112823 3193.273193 338.092255 3456.384033 338.124939 5922.293457 384.103882 201998.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016353712 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-9(2)7-12(14(18)19)16-13(15(20)21)8-10-3-5-11(17)6-4-10/h3-6,9,12-13,16-17H,7-8H2,1-2H3,(H,18,19)(H,20,21) INCHIAUX=VZJVVAGXHGEMDM-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353712 SCANS=10685 53.1745 2176.669189 61.1325 2107.761475 68.050293 2563.050537 74.149033 2057.571533 77.202553 1888.431885 86.060532 23384.095703 86.092278 3048.043213 86.097023 25586.615234 91.055199 3285.555664 92.552063 5684.705566 95.04953 5783.369629 103.054497 3450.00708 107.049461 5871.17627 114.05468 3424.102295 119.049316 45396.835938 121.064796 38777.886719 123.03492 5222.138672 123.04409 143067.0625 123.053429 3075.816162 126.186813 2411.285889 127.587479 2231.363037 132.065475 174756.796875 132.075684 5386.716797 132.101944 17540.013672 135.06778 41587.269531 136.075531 21693.998047 137.059921 4460.467285 144.065369 5118.942383 147.043854 106042.929688 148.07486 14353.74707 151.056534 2940.073242 162.091965 2970.005859 165.054428 252468.671875 175.097427 2606.07666 186.091019 5173.073242 194.080627 8098.175781 204.048523 4643.995605 204.101974 19222.816406 204.138046 133856.171875 207.726974 2577.345215 222.112732 4977.98877 232.096939 5162.440918 250.05452 14698.523438 250.068939 4522.833496 250.076828 3786.072021 250.106964 525725.0625 250.143417 566515.4375 296.076172 14784.450195 296.112335 204504.984375 296.148773 124603.570312 296.178619 4927.249512 296.23645 7477.860352 296.329407 4471.73877 306.635925 2926.343994 END IONS BEGIN IONS TITLE=CCMSLIB00016353713 PEPMASS=304.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO6S/c1-13(6-7-20(17,18)19)11(12(15)16)8-9-2-4-10(14)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18,19) INCHIAUX=RKLGHXCPEGCYJI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353713 SCANS=10686 50.519958 2789.908691 52.038849 2687.755371 56.314621 2421.738037 58.0658 4594.104004 64.743462 3239.638184 65.039307 2964.64917 81.583992 3601.191162 82.562988 3124.148193 91.054703 8523.479492 92.548218 6130.440918 92.553932 11337.036133 93.07003 3991.655762 95.049553 29528.869141 103.054459 7845.64209 107.04985 4761.806152 108.05777 4069.323486 119.049332 218685.296875 119.055977 2124.058838 121.064949 19989.394531 122.027031 20463.376953 123.044144 583734.875 137.059372 8922.151367 140.03746 1144345.375 147.043915 418597.15625 147.068283 4619.689941 149.071213 7330.095703 149.083405 197020.9375 149.095978 3993.851318 152.037521 8994.081055 165.054504 1105817.75 176.107132 6958.865723 209.709579 3917.082031 243.055664 10355.78125 251.893661 3467.594238 258.079163 1290259.75 270.136047 3288.960693 300.684387 3101.696533 304.084473 786624.9375 304.300079 12474.364258 320.80603 3354.37085 END IONS BEGIN IONS TITLE=CCMSLIB00016353714 PEPMASS=326.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO6S/c1-13(6-7-20(17,18)19)11(12(15)16)8-9-2-4-10(14)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18,19) INCHIAUX=RKLGHXCPEGCYJI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2732 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353714 SCANS=10687 51.189548 1975.489502 51.690922 2042.744141 58.439159 2330.533691 61.01812 1898.881714 65.426163 2071.068115 74.060638 3997.447998 77.731483 2068.898438 78.409187 2185.486084 92.549393 8257.672852 102.055328 38790.859375 107.049377 33318.410156 114.055008 11379.601562 119.049309 24858.310547 121.06485 8219.726562 123.04422 53634.007812 130.977249 6226.07959 132.06572 6773.385742 135.067688 18469.169922 136.075378 7223.302734 137.059723 7721.250488 144.064758 4307.623535 145.049057 4850.161621 146.05986 8723.384766 147.043839 39868.554688 149.083145 5183.65332 160.060425 8372.774414 162.019287 26387.505859 162.075577 6586.340332 165.054428 134236.515625 172.07309 5767.437988 174.09111 91097.460938 176.070236 2600.016357 176.106842 41251.414062 176.136932 2519.200928 192.065292 3057.220459 192.101776 52471.945312 194.08136 19678.539062 202.086182 5186.412109 220.096436 99943.492188 220.11792 4846.554688 238.106995 195777.0 238.131775 4820.536133 248.091614 25911.644531 266.101898 196502.171875 277.825745 2788.099365 280.061035 476027.25 280.114868 77040.257812 280.147034 1991.391479 284.112732 17679.177734 287.264282 2481.676758 298.072052 3519.16748 326.025757 3784.064209 326.066376 153318.0625 326.123077 40653.910156 326.34314 3835.137207 326.378571 9574.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016353715 PEPMASS=321.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO6S/c1-13(6-7-20(17,18)19)11(12(15)16)8-9-2-4-10(14)5-3-9/h2-5,11,14H,6-8H2,1H3,(H,15,16)(H,17,18,19) INCHIAUX=RKLGHXCPEGCYJI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2733 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353715 SCANS=10688 63.30883 1847.112671 67.395683 1877.983765 69.713852 1954.156494 92.552399 3151.905029 119.049179 20112.525391 121.064178 2675.323242 122.027046 2655.57666 123.044121 53700.960938 123.052406 4421.71582 128.690628 2020.843994 140.026291 4559.336914 140.037476 156248.46875 140.0457 2704.219727 140.048782 3212.361572 147.043793 48076.277344 149.08345 11669.060547 152.037476 2788.2229 165.054504 156959.484375 168.068695 6058.756348 231.131088 4366.441406 258.079224 187798.46875 277.068512 6552.870605 304.084473 327620.9375 305.491425 2244.885498 321.217529 2921.951416 END IONS BEGIN IONS TITLE=CCMSLIB00016353716 PEPMASS=326.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c1-8(23-9(2)17)13(15(21)22)16-12(14(19)20)7-10-3-5-11(18)6-4-10/h3-6,8,12-13,16,18H,7H2,1-2H3,(H,19,20)(H,21,22)/t8-,12?,13+/m1/s1 INCHIAUX=VTYBHIKYDYGACX-LIOMOQFTSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:3084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353716 SCANS=10689 51.093609 2356.726807 54.839649 1923.689087 56.05019 3021.333252 74.060783 3947.449219 92.552841 2907.787598 102.055252 31298.638672 107.049362 40683.6875 114.055153 11537.305664 119.049263 24898.400391 121.065086 6890.637695 123.044151 59104.238281 132.065659 4028.510986 134.060043 3470.987305 135.067673 16215.630859 136.075378 7877.703613 137.059311 8349.286133 142.917648 2499.942627 144.065857 5293.411133 145.049362 6233.648438 146.060257 12163.894531 147.043854 41861.316406 160.060562 8058.189453 162.076004 7458.424316 165.054398 138980.109375 174.09108 98065.375 176.106964 17839.248047 192.065689 3848.76123 192.101776 50535.871094 194.081177 19224.712891 202.085938 3841.623047 220.09642 99974.53125 234.112732 3918.935059 238.082199 6411.342773 238.106949 208278.5625 238.131699 5934.919434 248.091537 22485.03125 250.022125 3162.102539 266.101776 197949.71875 280.117432 89943.523438 284.111908 14527.69043 326.122986 43728.492188 326.379425 4996.865234 326.967987 3004.663086 END IONS BEGIN IONS TITLE=CCMSLIB00016353717 PEPMASS=384.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H21NO9/c19-11-3-1-10(2-4-11)9-13(17(25)26)18-12(16(23)24)7-8-27-15(22)6-5-14(20)21/h1-4,12-13,18-19H,5-9H2,(H,20,21)(H,23,24)(H,25,26)/t12-,13?/m0/s1 INCHIAUX=OSELPZVJYHQLLA-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353717 SCANS=10690 53.328041 1907.460083 92.554291 6459.681152 102.055206 3031.630127 104.584808 2360.936279 112.253777 2113.350586 121.065353 2266.94043 123.044083 5663.890137 135.068146 10131.070312 147.043671 4433.384766 148.075043 4959.169922 165.054504 14380.213867 174.091263 8903.990234 214.005844 5424.460449 220.096909 89125.78125 238.106354 17542.898438 266.100983 17079.414062 284.112518 7057.095215 299.000397 5291.774902 338.123199 29192.175781 361.043488 7706.154785 384.126129 20858.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016353718 PEPMASS=384.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H21NO9/c19-11-3-1-10(2-4-11)9-13(17(25)26)18-12(16(23)24)7-8-27-15(22)6-5-14(20)21/h1-4,12-13,18-19H,5-9H2,(H,20,21)(H,23,24)(H,25,26)/t12-,13?/m0/s1 INCHIAUX=OSELPZVJYHQLLA-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353718 SCANS=10691 53.459499 2062.120117 67.733612 2157.166016 74.103607 2225.129883 92.553902 4683.196777 102.05526 8288.828125 107.049652 4078.771729 112.505173 2441.110596 119.049248 3858.741943 120.065559 2896.008545 121.064888 4312.678223 123.043938 13275.8125 135.067581 25464.457031 136.515488 2684.673096 146.06012 3092.768311 147.043945 7472.10498 148.075607 8489.384766 156.268356 2940.559326 165.054611 31915.027344 174.090942 16132.928711 192.101685 2994.894775 193.965927 4256.929688 211.976059 3199.183838 220.096848 132747.375 232.731125 2428.265381 238.106949 39618.789062 266.101776 35116.363281 284.112091 14625.597656 293.75351 2668.512451 298.991913 5065.210938 338.12262 55640.179688 384.129181 38819.824219 END IONS BEGIN IONS TITLE=CCMSLIB00016353719 PEPMASS=384.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H21NO9/c19-11-3-1-10(2-4-11)9-13(17(25)26)18-12(16(23)24)7-8-27-15(22)6-5-14(20)21/h1-4,12-13,18-19H,5-9H2,(H,20,21)(H,23,24)(H,25,26)/t12-,13?/m0/s1 INCHIAUX=OSELPZVJYHQLLA-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353719 SCANS=10692 54.19862 2287.338379 56.050362 6208.916016 68.826553 2128.089844 71.027153 2492.888916 74.060753 3097.132812 92.54744 5177.646484 92.553017 12181.731445 101.023613 10515.672852 102.055222 30390.191406 107.049316 12895.605469 109.383957 2492.091797 119.049026 14754.124023 120.065521 16565.599609 121.064903 12208.00293 123.044144 46775.316406 135.067688 72846.765625 136.075302 6269.477539 146.06044 6889.221191 147.043747 34927.023438 148.075684 33528.859375 154.783127 2641.225098 162.091461 4627.628906 165.043182 1693.177002 165.054443 108886.015625 174.09111 57034.417969 178.497131 2855.17041 192.064987 3449.913818 192.10141 17257.333984 194.080902 5506.726562 202.086807 8023.321289 203.054871 7814.794922 208.096634 10142.28418 220.096771 532381.4375 238.081741 3056.345947 238.106949 172299.390625 238.131638 4984.466797 252.124725 2936.759033 257.599854 3044.207275 266.078735 1641.598755 266.101807 148034.65625 279.332611 2747.156982 284.112213 76515.109375 284.14389 3507.035156 338.081024 5289.894043 338.12265 224350.15625 384.128082 168042.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353720 PEPMASS=406.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C17H21NO9/c19-11-3-1-10(2-4-11)9-13(17(25)26)18-12(16(23)24)7-8-27-15(22)6-5-14(20)21/h1-4,12-13,18-19H,5-9H2,(H,20,21)(H,23,24)(H,25,26)/t12-,13?/m0/s1 INCHIAUX=OSELPZVJYHQLLA-UEWDXFNNSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353720 SCANS=10693 60.101822 2090.80835 79.111412 2670.586426 91.833458 2233.833008 92.550797 4111.869629 141.015366 3716.479248 197.041946 34584.542969 199.039993 2671.679932 204.062988 4473.109375 224.052505 8191.935059 242.062881 73524.1875 260.090454 5142.474121 288.084167 10697.490234 298.104675 5879.771484 306.093658 6307.07666 360.013306 2617.856445 360.106415 5065.27002 406.110229 228469.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016353721 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO3/c19-15-8-6-14(7-9-15)12-16(17(20)21)18-11-10-13-4-2-1-3-5-13/h1-9,16,18-19H,10-12H2,(H,20,21) INCHIAUX=UATJKCPVEQVZME-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353721 SCANS=10694 77.039612 47188.496094 79.05471 86362.945312 91.054764 50563.390625 92.552811 61818.382812 95.049538 97506.117188 95.060982 27000.207031 103.054626 140339.859375 105.055672 73231.609375 105.070183 12851892.0 105.08149 74463.164062 105.084396 64426.480469 107.049538 123465.25 109.96492 24687.398438 119.049271 804485.8125 121.028473 57613.101562 121.064743 76547.554688 122.088287 325656.1875 122.096527 1443230.0 123.03466 48750.855469 123.044098 1711558.75 123.05336 45911.546875 132.080719 64941.488281 134.095749 65978.1875 136.075638 475278.21875 146.059326 33186.019531 147.043854 1432345.875 147.055725 56554.074219 148.075485 94843.8125 162.09053 38744.558594 165.054428 2941654.0 178.077728 65975.390625 190.036179 27519.355469 194.080811 78116.3125 209.208511 28572.9375 223.112015 150522.53125 230.128418 660513.625 231.132019 33394.007812 240.086685 73091.335938 240.099564 82817.820312 240.137817 10401679.0 256.123718 40493.285156 268.132233 50541.515625 269.116028 50237.125 272.923584 26452.964844 284.119232 35576.375 286.1427 12413092.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353722 PEPMASS=341.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H20N2O4/c22-14-3-1-12(2-4-14)9-18(19(24)25)20-8-7-13-11-21-17-6-5-15(23)10-16(13)17/h1-6,10-11,18,20-23H,7-9H2,(H,24,25) INCHIAUX=RDSHBONSWVYFJD-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353722 SCANS=10695 57.552811 2210.88623 71.982758 27121.791016 77.039619 4280.244141 78.24736 2575.549072 85.019073 46961.136719 86.01059 4068.265869 86.015411 47540.988281 90.977173 15407.419922 92.552109 13826.216797 101.098984 2932.701416 108.269203 3033.055176 110.789421 2410.73877 115.054497 9976.709961 117.916496 2875.595215 132.08078 33950.390625 133.064316 6321.52002 134.059952 18860.59375 142.064911 4123.692871 146.060501 3640.804932 148.034393 275656.875 148.075485 287874.4375 159.06694 4329.848145 160.023911 5295.575684 160.047745 29341.521484 160.054291 19304.078125 160.0755 4049949.5 160.10321 23386.964844 165.054214 6851.171387 194.081146 74525.914062 216.021149 13734.912109 223.296616 2866.895264 265.014679 4555.283203 278.117798 4017.987793 295.146179 4894.47168 324.122223 6971.133301 341.062561 4001.68335 341.107147 6629.938965 341.149139 186283.953125 341.192719 4382.244629 END IONS BEGIN IONS TITLE=CCMSLIB00016353723 PEPMASS=363.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H20N2O4/c22-14-3-1-12(2-4-14)9-18(19(24)25)20-8-7-13-11-21-17-6-5-15(23)10-16(13)17/h1-6,10-11,18,20-23H,7-9H2,(H,24,25) INCHIAUX=RDSHBONSWVYFJD-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353723 SCANS=10696 81.623489 2842.06958 90.781464 2561.520508 90.977127 709446.625 92.548523 5036.060547 92.554764 8789.612305 108.947533 2667.581299 119.463676 2778.423828 158.918167 2300.158447 158.963882 637956.25 159.041336 7074.59082 159.194366 2279.155029 160.075485 45776.78125 172.072983 42313.71875 176.065979 4179.180664 181.023788 3006.174316 182.057404 19113.671875 187.036545 12821.922852 190.083588 6382.399902 192.566574 3038.575684 199.084 126612.40625 199.102707 5378.657715 204.062958 92761.164062 204.081512 5715.020508 216.04216 4234.741699 216.06282 80706.226562 226.932922 4053.878662 226.951248 233429.140625 227.028641 527057.875 236.744919 2677.572266 238.848511 2900.381348 249.011032 18190.839844 256.081696 15565.609375 317.125641 16914.921875 322.027557 6467.322754 326.034973 2886.599365 345.119354 16414.248047 363.130798 994931.4375 366.029053 2680.591797 385.93158 2774.811523 END IONS BEGIN IONS TITLE=CCMSLIB00016353724 PEPMASS=290.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCS(=O)(=O)O INCHI=InChI=1S/C11H15NO6S/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-19(16,17)18/h1-4,10,12-13H,5-7H2,(H,14,15)(H,16,17,18) INCHIAUX=ZADUPMKHVGCIAQ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353724 SCANS=10697 57.12978 1794.312744 61.01778 2628.656006 72.721573 2105.874268 91.054771 5575.556152 92.553337 3783.894043 93.070793 2695.406982 95.049927 9700.420898 103.054787 4125.535645 105.070518 2978.902344 107.05014 5564.816406 108.011864 43998.640625 108.021294 15195.602539 119.041359 2076.280273 119.049278 100866.179688 121.065353 13950.854492 123.0373 4287.020508 123.044159 239388.09375 126.022133 15320.282227 126.031647 19509.921875 134.060425 4613.920898 135.059845 4430.165527 135.067764 233425.46875 136.07608 3365.90918 137.059952 8741.431641 145.064468 12273.621094 147.04393 173508.890625 148.075455 10529.402344 162.091263 18685.105469 165.054489 456968.78125 209.034958 2620.371094 226.062912 24698.919922 227.0448 6742.353027 244.064819 1310505.875 244.113297 13542.15332 244.125656 9602.28125 290.069061 323666.6875 290.210144 7435.643555 290.250671 4648.400879 290.282227 14516.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016353725 PEPMASS=312.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCS(=O)(=O)O INCHI=InChI=1S/C11H15NO6S/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-19(16,17)18/h1-4,10,12-13H,5-7H2,(H,14,15)(H,16,17,18) INCHIAUX=ZADUPMKHVGCIAQ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353725 SCANS=10698 52.217781 1717.776611 52.80595 1686.4198 54.501991 1947.514648 56.277882 1634.25647 57.011669 1709.983521 57.162571 1697.734009 62.084801 1998.261719 62.494331 2251.986084 63.495178 1909.13269 66.07325 1815.545898 66.510857 1797.307495 66.981377 2183.51123 67.620796 2070.847656 69.090927 1974.941406 80.530037 1946.538086 92.550926 18317.046875 128.259613 1925.518311 148.003998 9811.322266 148.03981 3940.311768 158.057739 2761.289795 162.091629 2796.880859 265.986511 4885.914551 266.04538 755274.0625 266.103485 7172.692383 271.867493 2192.211914 284.055725 4131.941895 286.218658 2920.173584 300.456665 3505.296875 312.012177 4373.69043 312.050781 193997.390625 312.195038 4400.09668 312.25769 2690.488281 312.361725 4496.671387 315.935303 2601.766113 END IONS BEGIN IONS TITLE=CCMSLIB00016353726 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCS(=O)(=O)O INCHI=InChI=1S/C11H15NO6S/c13-9-3-1-8(2-4-9)7-10(11(14)15)12-5-6-19(16,17)18/h1-4,10,12-13H,5-7H2,(H,14,15)(H,16,17,18) INCHIAUX=ZADUPMKHVGCIAQ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:2819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353726 SCANS=10699 56.597431 1927.482056 56.77359 1803.599609 83.805763 1911.689697 84.217407 1880.30127 92.548927 10096.131836 92.55526 5369.064453 94.459282 2283.227295 108.011467 9144.634766 119.04911 22658.490234 123.036057 3250.932373 123.044113 50352.375 135.067795 23891.814453 146.0448 2009.439697 147.043915 41896.019531 160.153366 2543.434326 165.054474 168960.203125 244.063461 447563.40625 290.068756 328325.71875 307.14328 3246.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016353727 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-15-7-5-13(6-8-15)11-18(19(23)24)20-10-9-14-12-21-17-4-2-1-3-16(14)17/h1-8,12,18,20-22H,9-11H2,(H,23,24) INCHIAUX=URAIUIMLIFRZOB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353727 SCANS=10700 51.02401 74706.914062 54.052521 27037.849609 54.31456 25271.085938 60.746712 30911.117188 60.970951 31672.09375 63.023819 35405.175781 64.679817 32347.96875 77.039673 72530.570312 89.034668 34761.0 89.039307 78295.054688 91.055061 115010.859375 92.552307 69654.617188 103.054619 39068.3125 107.049393 100402.054688 115.053467 315002.3125 116.049339 52058.640625 117.057671 120988.34375 117.069923 664627.0 118.065224 811466.3125 119.049156 85850.914062 120.081108 52736.519531 121.065041 80678.53125 123.044197 148054.03125 127.054703 62845.941406 128.049591 56606.097656 132.080704 7078477.0 136.075958 50852.734375 143.072678 484513.96875 143.251266 176424.25 144.036636 205593.03125 144.043854 215328.609375 144.050156 463690.875 144.05687 1315185.75 144.061981 840722.5 144.080643 178459840.0 144.099487 1198490.625 144.104019 1284893.75 144.111206 404925.6875 144.117996 226854.8125 144.12529 58560.710938 144.13092 188864.703125 144.917374 146100.640625 145.064682 126009.859375 146.059845 164597.75 147.044296 136805.609375 148.075409 13292440.0 148.099762 94828.851562 155.059952 112817.976562 165.054459 691776.5625 166.086624 259518.765625 182.081177 68297.304688 194.081024 8446922.0 208.096542 111579.320312 279.149872 268558.625 325.153992 7715204.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353728 PEPMASS=347.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H20N2O3/c22-15-7-5-13(6-8-15)11-18(19(23)24)20-10-9-14-12-21-17-4-2-1-3-16(14)17/h1-8,12,18,20-22H,9-11H2,(H,23,24) INCHIAUX=URAIUIMLIFRZOB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353728 SCANS=10701 51.249069 3305.05249 59.38401 4026.635254 61.26437 4122.250488 80.807907 5133.513672 86.782959 9122.541992 92.550087 15640.808594 104.071136 6105.780762 113.163612 5943.817383 143.145523 6940.875977 144.069061 5610.737793 144.080597 137003.9375 158.980759 4891.202637 159.041565 31048.162109 160.075409 8315.375 166.062485 18395.691406 172.073044 155515.453125 175.097519 17862.251953 177.101837 5196.350586 183.076675 4444.552246 183.088959 261911.171875 187.036499 18325.085938 190.083557 16926.019531 204.062927 352484.0 216.06279 393957.3125 240.086288 15779.3125 244.100006 16543.912109 301.129883 27185.498047 319.140015 6319.816406 329.124512 30808.931641 330.158752 10278.837891 347.047363 23424.472656 347.065308 16471.441406 347.135895 3381231.5 347.203613 14762.917969 347.22464 22658.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016353729 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-16(17(21)22)11-13-3-7-15(20)8-4-13/h1-8,16,18-20H,9-11H2,(H,21,22) INCHIAUX=ZDYXCQJOYLDOEA-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353729 SCANS=10702 51.02393 7751.203613 52.944759 2925.340332 55.01878 3669.204102 55.486252 3237.159668 63.023819 3951.415039 65.039307 9181.208008 75.327003 4033.904541 75.533432 5734.669434 76.463638 4098.748047 77.03891 23954.576172 91.054588 112638.664062 91.060219 6920.383301 92.552994 17346.394531 93.064484 10692.270508 93.070343 312771.75 93.075256 6132.407715 95.049492 68355.984375 103.054497 166294.25 105.044563 11906.838867 105.069801 19386.650391 106.064583 5484.759277 107.04911 28248.744141 112.050377 29289.892578 119.049278 76487.367188 121.030586 12059.893555 121.041344 29589.025391 121.046387 86832.289062 121.06485 13621157.0 121.079071 104255.320312 121.082787 100033.203125 121.088409 36632.316406 121.093567 21246.111328 121.104187 11246.029297 121.714119 5837.813477 123.034821 6117.194824 123.044037 199765.328125 123.053329 4804.608398 136.075531 302023.5625 137.059464 16822.929688 138.091263 118746.8125 147.043976 153810.46875 148.076782 4745.277344 151.055878 69588.351562 165.054367 546835.375 174.090988 57136.527344 182.080963 443763.125 191.116547 8786.598633 240.137558 16011.164062 256.13269 661958.4375 284.128571 9241.097656 302.079987 38966.179688 302.138062 2558770.5 302.193024 13002.536133 302.209839 17104.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016353730 PEPMASS=324.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-16(17(21)22)11-13-3-7-15(20)8-4-13/h1-8,16,18-20H,9-11H2,(H,21,22) INCHIAUX=ZDYXCQJOYLDOEA-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch2_P2_E8.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353730 SCANS=10703 54.81926 2368.704834 69.894333 2395.321045 79.144653 2682.076172 81.029007 5418.23291 87.1343 2588.630371 92.549973 9451.625 95.839043 3086.391357 109.629539 2978.312256 112.086922 3566.75415 127.576714 2681.532959 144.080719 7700.498047 148.111649 3780.520996 159.041519 3256.630127 160.073837 24226.640625 164.106644 4762.999023 175.097382 9470.244141 176.279709 2902.489746 187.03627 4558.562988 191.836014 3108.818359 204.066452 6040.194824 217.069977 3952.617188 278.115234 5195.758789 298.022339 3148.137451 309.868652 3473.833496 324.040741 8959.696289 324.120056 1266050.75 324.180237 5503.319336 324.200043 11680.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016353731 PEPMASS=364.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-21-19(22(25)26)16-15-17-20(21)24/h15-17,23-24H,2-14,18H2,1H3,(H,25,26) INCHIAUX=FUNVNGCGTXQQJN-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch4_P4_C1.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353731 SCANS=10704 53.436409 8867.658203 55.055 42125.371094 57.07069 56616.457031 61.149029 11343.37793 63.02404 11254.952148 67.054939 34626.425781 69.070648 150068.109375 71.049889 21190.982422 71.086327 70679.203125 78.931923 10273.239258 79.054932 16561.732422 81.070473 81681.984375 83.08606 202186.5 85.028748 11592.768555 85.065063 19800.087891 85.101669 46863.707031 92.049812 55570.941406 92.548737 30766.78125 92.554863 19909.291016 93.057457 94937.132812 93.070282 50321.570312 95.085876 93795.179688 97.065178 63558.535156 97.10157 163464.171875 107.073532 13313.916016 107.085762 75975.1875 108.044922 14224.325195 109.0448 14683.46582 109.052422 511031.46875 109.063797 13877.750977 109.101936 67197.203125 110.06031 65891.710938 111.080643 61531.320312 111.110527 19627.544922 111.116676 77851.023438 115.075279 80186.71875 121.064919 74672.273438 121.101173 124453.539062 122.060066 74111.304688 123.067932 118611.335938 123.116814 71027.265625 124.036087 18220.576172 124.057007 81437.398438 124.060654 69735.539062 124.075737 11275722.0 124.090698 73634.210938 124.09449 77944.28125 124.100014 26699.429688 124.110779 21472.376953 124.637444 16121.703125 125.096031 85073.640625 125.132568 17380.835938 127.075333 354780.96875 129.090988 38196.621094 131.968109 12484.570312 132.080841 45387.132812 135.116699 182616.53125 136.075562 335004.5625 137.083374 537594.0625 137.093994 20630.457031 137.131744 17083.960938 138.054855 20482.863281 138.080948 12900.536133 138.091125 628449.375 139.11171 77710.078125 143.106918 23196.507812 149.13237 173523.296875 150.055283 16577.03125 150.091187 1443689.875 151.095078 16016.239258 152.070648 23693.402344 153.07814 79992.0 153.127075 88293.117188 154.085739 22879.853516 157.122162 15792.868164 162.091003 45467.179688 163.098785 29815.171875 163.148224 52612.136719 164.10675 37775.390625 167.142593 35021.480469 171.137939 13021.611328 176.106964 66552.171875 178.121918 23207.925781 179.126221 32843.328125 181.158264 20374.822266 190.122665 15278.869141 192.138016 38949.746094 205.19487 221480.40625 206.154388 19184.513672 207.157928 12302.966797 209.189713 14992.046875 210.451294 12659.744141 211.7155 13519.102539 221.172928 20353.306641 223.115143 18860.619141 223.205017 152578.609375 227.200638 15446.016602 235.189178 23484.871094 236.126846 19954.007812 241.21608 47341.039062 248.16362 14953.333008 248.202057 24588.21875 263.217865 20814.0 265.162598 17987.498047 268.559845 12781.53125 277.234497 23613.205078 279.179596 25847.316406 292.19162 15337.420898 293.193604 36130.960938 307.208893 22400.943359 315.291779 29079.621094 318.278473 20647.503906 321.224396 38716.152344 328.262238 56375.398438 331.286713 23624.634766 332.256866 60408.527344 332.294861 87188.96875 346.272583 351844.34375 346.309845 2085364.625 346.355255 31574.025391 347.497284 15190.962891 349.296814 29204.515625 364.210114 151507.5625 364.282593 2770889.75 364.320831 3149357.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353732 PEPMASS=285.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNNC(C)=O INCHI=InChI=1S/C17H36N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-19-17(2)20/h18H,3-16H2,1-2H3,(H,19,20) INCHIAUX=RYSDXPLZJNYCCQ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch4_P4_C1.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353732 SCANS=10705 57.07074 131839.0625 58.06617 21664.664062 71.061073 343873.09375 71.086273 150115.828125 71.321411 29798.402344 75.051682 33041.386719 75.055946 511392.84375 75.060112 34452.832031 76.063393 21302.085938 81.183228 17608.4375 85.101646 126621.585938 89.060173 53217.464844 89.071442 8221600.0 89.080269 37092.765625 89.082916 63977.304688 116.181976 18844.492188 141.985764 22017.662109 226.252426 250940.1875 270.135437 205258.921875 285.16156 150391.890625 285.222382 90676.09375 285.289459 13373112.0 285.356354 99083.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016353733 PEPMASS=320.294 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C21H37NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-22-20-15-17-21(23)18-16-20/h15-18,22-23H,2-14,19H2,1H3 INCHIAUX=FMMHLENRLAUHCZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch4_P4_C1.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353733 SCANS=10706 50.502041 59805.046875 57.06815 114017.125 57.070782 1998982.625 57.345131 84854.171875 69.070587 188771.0 70.636414 84115.585938 71.049843 141691.3125 71.086273 2300697.5 80.072327 118867.429688 80.969803 68246.429688 81.070534 129408.4375 81.757004 64946.28125 83.086014 134223.40625 85.101768 1659930.625 92.049988 533273.1875 92.549858 274859.84375 93.034119 76848.835938 93.057907 105241.242188 95.085899 255103.765625 96.164772 66454.695312 97.101593 148274.5 107.049263 76255.703125 109.05246 1641008.5 109.059227 131500.734375 109.101479 189611.546875 110.044708 190328.984375 110.060333 26836336.0 111.044434 207046.65625 111.116837 76834.109375 115.075417 794976.3125 122.059967 997319.8125 123.068413 1228574.125 123.117157 503871.71875 124.07576 10645438.0 136.075592 310836.75 137.083344 717338.5 137.132217 129085.742188 138.091248 848570.25 150.091553 215744.3125 162.091263 352266.5625 211.205536 327813.15625 242.636383 92136.851562 257.559937 74050.671875 302.247253 2633145.75 305.270477 106403.171875 320.217621 464237.71875 320.228271 326731.875 320.261841 1999938.75 320.294159 64564084.0 320.373108 371961.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016353734 PEPMASS=334.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C22H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-21-16-18-22(24-2)19-17-21/h16-19,23H,3-15,20H2,1-2H3 INCHIAUX=PQHGMSCXASOBGW-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch4_P4_C1.mzML:scan:207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353734 SCANS=10707 53.0998 57627.613281 57.070782 1373477.375 63.685501 57372.632812 71.082512 69786.265625 71.086243 1475448.25 77.379501 59557.96875 83.575394 257898.453125 84.507957 71053.539062 85.101753 1145750.25 92.549469 77569.257812 106.065041 309714.375 107.049301 388714.625 108.044563 132713.90625 109.044746 135010.921875 109.052391 4063735.5 109.060127 74941.1875 122.060066 1897323.375 123.060532 94496.132812 123.067863 6009923.0 124.056877 257890.984375 124.075699 32736322.0 124.094383 236417.828125 129.87027 70491.710938 131.236374 69560.890625 136.075272 354188.59375 137.083374 2421823.25 137.094055 111876.90625 138.091187 1624019.0 140.25856 58007.964844 150.090851 93506.78125 222.264694 68935.023438 249.206863 76099.414062 319.286804 756498.3125 334.156525 128863.398438 334.179565 155460.75 334.202759 282130.09375 334.226166 941444.875 334.242737 682434.8125 334.309631 130775296.0 334.376099 772804.875 334.393097 917248.9375 334.416656 316063.90625 334.44046 143201.5625 334.465393 89221.476562 334.484772 117611.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016353735 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C)(C)C(=O)O INCHI=InChI=1S/C14H25NO2/c1-11(2)7-6-8-12(3)9-10-15-14(4,5)13(16)17/h7,9,15H,6,8,10H2,1-5H3,(H,16,17)/b12-9+ INCHIAUX=PVJXGNYNUPGQSM-FMIVXFBMSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353735 SCANS=10708 53.0392 3127.01123 57.070671 7389.824219 57.898708 3597.207031 58.063042 5606.241211 58.065979 139357.453125 67.054932 24088.214844 69.070679 78474.835938 71.08593 4112.853027 72.173569 2782.805176 74.117203 3006.003174 79.054878 30250.257812 81.0606 9850.691406 81.070511 1472478.0 84.081444 5898.108398 86.047562 3290.72876 92.552788 9811.870117 95.079727 8949.030273 95.085983 317866.28125 95.092323 5229.47998 97.076508 4746.141602 102.07235 15939.529297 103.559387 4274.918457 104.070953 858415.6875 109.101852 17260.476562 116.070877 7606.269531 128.036789 3817.759766 137.13237 307670.65625 159.778793 3458.109619 240.174225 4389.299805 240.207153 21106.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016353736 PEPMASS=240.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C)(C)C(=O)O INCHI=InChI=1S/C14H25NO2/c1-11(2)7-6-8-12(3)9-10-15-14(4,5)13(16)17/h7,9,15H,6,8,10H2,1-5H3,(H,16,17)/b12-9+ INCHIAUX=PVJXGNYNUPGQSM-FMIVXFBMSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353736 SCANS=10709 51.287708 4257.083008 57.070641 6839.334961 62.525799 4427.375 67.055031 21669.896484 69.034286 6207.733398 69.070648 126642.679688 69.074173 9775.749023 75.483337 4219.132812 79.054832 20649.988281 81.060837 7963.617188 81.070518 1467888.0 81.080177 7414.103516 86.0606 84254.882812 87.044632 211720.125 92.55188 18386.292969 95.079697 5913.48584 95.086014 310804.78125 95.092232 9018.272461 95.597748 5070.685547 96.089737 5346.086426 98.060493 18587.167969 102.072601 7194.166992 104.070961 736119.1875 109.101578 17704.966797 116.07093 41131.753906 137.13237 357353.6875 153.15242 4933.055176 191.174362 4469.885254 238.849075 5964.505371 240.176254 9020.494141 240.194916 185145.5 242.305832 5527.463379 245.142426 5432.615723 END IONS BEGIN IONS TITLE=CCMSLIB00016353737 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H27NO2/c1-13(2)7-6-8-14(3)9-12-17-16(15(18)19)10-4-5-11-16/h7,9,17H,4-6,8,10-12H2,1-3H3,(H,18,19)/b14-9+ INCHIAUX=VKOCCTVZOHZFNE-NTEUORMPSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353737 SCANS=10710 50.250599 4511.024902 50.841629 4130.574219 55.055248 6263.373047 57.070679 16495.501953 62.881008 4806.318848 65.039742 5617.633789 67.054947 43127.488281 67.846001 5951.89502 69.070641 163615.484375 69.073387 3639.63623 71.438553 4937.322266 79.054932 65516.738281 81.057762 7419.845703 81.060631 19957.9375 81.070503 2666167.25 81.080513 19468.330078 84.044899 5636.249512 84.08136 880609.5 84.815582 5889.78125 92.550919 36087.351562 93.070107 6089.356934 95.085991 664926.5625 96.0811 6067.698242 97.076447 30403.125 98.079826 22845.716797 99.083237 8259.363281 99.864632 5176.245605 109.076683 12306.338867 109.101212 35764.972656 110.079338 10550.455078 113.845833 7192.813477 114.055153 10361.584961 114.091637 75452.578125 125.828796 5079.952637 130.086243 2419048.0 131.117722 78591.015625 133.353622 5271.927246 137.121353 11395.048828 137.132339 634098.375 142.04953 30920.259766 142.086121 34381.449219 158.485687 5483.66748 186.100677 5521.746582 266.176178 18224.150391 266.210876 54462.78125 266.248932 161829.25 267.242767 20030.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016353738 PEPMASS=266.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C16H27NO2/c1-13(2)7-6-8-14(3)9-12-17-16(15(18)19)10-4-5-11-16/h7,9,17H,4-6,8,10-12H2,1-3H3,(H,18,19)/b14-9+ INCHIAUX=VKOCCTVZOHZFNE-NTEUORMPSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353738 SCANS=10711 50.8116 13752.795898 52.524429 10943.089844 57.07056 19407.486328 67.054741 26531.220703 68.297836 12076.986328 69.070648 86937.929688 70.619057 12382.981445 77.311577 13713.692383 79.054932 49388.488281 81.060341 17950.703125 81.070503 2355981.25 84.081383 765148.0625 92.551041 49820.734375 95.079803 21133.912109 95.0812 11474.370117 95.085999 537070.1875 96.081223 34613.425781 97.076508 378707.65625 98.073776 32851.957031 98.079659 320783.59375 99.083191 60300.867188 109.076279 122102.335938 109.101463 35012.058594 110.079803 129311.71875 114.091652 99229.882812 130.086227 1925561.875 131.117737 35389.800781 137.132339 632632.3125 137.142899 22239.28125 142.050125 25028.386719 142.086151 208640.21875 213.987396 14837.813477 266.205353 26868.103516 266.213593 23673.642578 266.249542 2143288.5 273.743378 15881.235352 END IONS BEGIN IONS TITLE=CCMSLIB00016353739 PEPMASS=214.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCS INCHI=InChI=1S/C12H23NS/c1-11(2)5-4-6-12(3)7-8-13-9-10-14/h5,7,13-14H,4,6,8-10H2,1-3H3/b12-7+ INCHIAUX=HNKMADODQDZFKD-KPKJPENVSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353739 SCANS=10712 50.346539 20258.427734 55.055199 27853.275391 57.070709 72596.78125 58.065891 36095.777344 61.011349 132124.40625 67.054993 79156.9375 69.070663 578270.3125 70.832291 23584.365234 71.08651 25212.53125 76.076447 106388.976562 78.037811 590948.6875 79.054802 128107.789062 81.070503 6032359.0 82.073402 38070.980469 83.086014 184698.40625 88.076263 48486.453125 90.03775 976791.875 90.657661 26044.046875 92.548607 47753.238281 92.554573 72809.351562 93.070229 22197.322266 95.079659 32062.056641 95.085991 1317906.375 95.09227 38343.96875 97.10199 29940.259766 109.101479 80847.484375 130.571701 23689.619141 131.116867 24499.583984 137.124557 24911.537109 137.132339 1156403.625 137.143051 38798.507812 196.20517 63605.199219 214.162094 461068.8125 214.216278 5171099.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353740 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CS)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-14-12(9-17)13(15)16/h5,7,12,14,17H,4,6,8-9H2,1-3H3,(H,15,16)/b11-7+ INCHIAUX=MUTQVYQQWRQKJI-YRNVUSSQSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353740 SCANS=10713 50.477421 118213.828125 57.070702 371501.9375 66.190163 138695.828125 67.054916 634714.8125 67.618912 167687.15625 68.21817 155360.984375 69.070663 1683098.125 72.084648 142905.46875 76.022263 612491.1875 79.051003 151116.015625 79.054939 918414.125 81.070534 38445320.0 86.990463 271100.25 87.593567 133077.4375 88.022011 1457812.375 92.548973 446825.15625 92.555283 340137.28125 93.070053 158620.515625 95.086037 9216337.0 95.092293 399093.53125 105.001007 1072624.5 109.101738 466725.5 122.027168 14189605.0 134.027008 2483958.25 137.12117 203459.796875 137.123138 103708.890625 137.132385 9310233.0 137.143143 359527.0 156.96463 153255.234375 159.934052 158029.765625 169.103851 172508.34375 258.1521 376323.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016353741 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CS)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-14-12(9-17)13(15)16/h5,7,12,14,17H,4,6,8-9H2,1-3H3,(H,15,16)/b11-7+ INCHIAUX=MUTQVYQQWRQKJI-YRNVUSSQSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353741 SCANS=10714 70.065773 171564.71875 71.06929 54661.570312 72.077454 42354.332031 72.08149 1302913.5 72.084488 28261.332031 73.078644 44890.085938 73.080223 21134.8125 73.084801 492083.59375 77.523331 23005.876953 81.070442 175627.015625 84.081337 4675058.5 85.078857 101555.242188 85.084641 2312529.25 88.022057 403303.5 92.547508 46417.785156 92.553169 101944.40625 95.086143 29369.412109 95.096046 23242.830078 101.107689 1843956.25 102.104568 114484.804688 102.110893 836777.125 111.32782 22329.824219 122.02655 37670.390625 134.016571 45826.339844 134.026932 1028773.5625 137.049576 24540.511719 137.132278 57663.746094 138.135513 31727.916016 148.168854 25454.105469 154.158798 187044.484375 155.162399 393512.4375 186.185654 56367.574219 187.188446 140387.703125 191.792145 25201.939453 208.205872 42756.753906 209.209244 411621.875 211.316895 24016.845703 222.835266 28599.449219 225.232025 85134.648438 226.235474 1434153.875 226.258316 53889.316406 241.235092 646379.125 258.153229 244689.75 258.205383 66249.796875 258.261688 10253830.0 258.334534 33852.835938 265.000397 29614.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016353742 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CS)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-10(2)5-4-6-11(3)7-8-14-12(9-17)13(15)16/h5,7,12,14,17H,4,6,8-9H2,1-3H3,(H,15,16)/b11-7+ INCHIAUX=MUTQVYQQWRQKJI-YRNVUSSQSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353742 SCANS=10715 52.773232 28521.535156 56.267101 33755.738281 57.070599 55080.980469 57.309761 34733.890625 58.995918 36918.121094 62.52734 31970.300781 67.054993 97344.40625 69.070541 410136.71875 73.508492 40788.234375 76.022148 202261.46875 79.054977 187759.984375 81.070503 8375618.0 83.086357 56452.929688 84.081642 40543.757812 86.990227 62734.636719 88.022118 1554515.25 92.552742 134076.796875 93.07048 51659.011719 95.086021 1948170.875 95.092278 67024.976562 97.343246 46722.050781 102.055054 74072.4375 105.000549 210393.515625 105.037033 57429.390625 109.101433 135253.171875 122.0271 2730842.5 134.018204 61675.882812 134.026962 3288128.5 137.132385 2009038.375 137.14299 101869.179688 146.727356 38084.015625 169.104004 67201.679688 258.151703 648185.875 258.187683 90522.59375 258.225433 93791.46875 258.279541 276215.96875 274.973694 41728.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016353743 PEPMASS=211.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCN INCHI=InChI=1S/C13H26N2/c1-12(2)6-4-7-13(3)8-11-15-10-5-9-14/h6,8,15H,4-5,7,9-11,14H2,1-3H3/b13-8+ INCHIAUX=QQLYOKNVUBMTBS-MDWZMJQESA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353743 SCANS=10716 54.210178 86279.421875 58.063061 212304.890625 58.06599 3921758.25 67.054893 163950.125 69.070587 2485516.25 70.065773 111652.546875 75.086113 148804.125 75.092377 8881781.0 79.054733 371523.625 80.128563 91434.90625 80.535896 136168.46875 81.070503 19463302.0 87.092178 633542.0625 92.549606 268898.0625 92.554787 144308.921875 95.085999 4111077.25 97.798943 101745.273438 107.421471 103515.992188 109.101463 209810.0625 118.808533 112229.195312 135.919632 110430.640625 137.132385 4442799.5 164.169525 104201.6875 194.190292 271254.46875 211.195923 173087.546875 211.216568 8483149.0 211.237778 215596.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353744 PEPMASS=339.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_citral (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C18H34N4O2/c1-14(2)8-6-9-15(3)11-13-22(5)18(20-4)21-12-7-10-16(19)17(23)24/h8,11,16H,6-7,9-10,12-13,19H2,1-5H3,(H,20,21)(H,23,24)/b15-11+/t16-/m0/s1 INCHIAUX=IQBCECNPCKNPBB-SFKKXYGYSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353744 SCANS=10717 57.370892 44818.621094 69.067863 48730.628906 69.070663 575407.75 70.062111 69168.460938 70.06588 834856.75 71.060921 137139.40625 72.081551 632930.3125 79.054787 56225.832031 81.06559 111694.257812 81.070503 3435083.5 81.074631 50745.078125 81.075462 76843.023438 84.081078 173704.171875 84.817162 68941.65625 87.079842 53236.914062 88.087471 3941019.0 88.091637 58020.132812 88.093071 108283.375 89.106331 45317.414062 91.527702 53997.882812 92.553673 131708.0 95.080406 84484.46875 95.085983 855849.4375 97.076309 221676.59375 98.060364 66164.914062 100.076279 64154.179688 105.172127 47701.414062 106.09491 45383.644531 109.076057 192017.921875 109.101669 50931.03125 110.079552 144005.46875 112.087013 240166.03125 113.071159 67076.429688 114.102852 544157.625 115.087128 116705.984375 115.110603 523309.09375 116.070793 3422648.0 126.321793 51381.359375 128.070511 585784.6875 133.097122 90851.648438 137.132477 921881.375 140.118515 63228.402344 141.101974 303746.59375 142.133835 401525.78125 147.100021 69534.640625 158.078873 87107.617188 158.0923 2025397.875 158.128616 3635194.75 159.160263 143836.5 170.09256 110307.554688 182.092712 153981.34375 183.09668 123958.484375 183.185333 117790.9375 186.123779 418631.65625 202.142166 1096757.0 202.159485 66702.773438 203.150085 4274840.0 208.20575 204978.328125 249.196304 50075.808594 250.228149 122094.828125 252.195312 433604.0 291.527405 51154.65625 294.21759 301975.75 294.24762 64882.742188 295.284088 276840.09375 321.265747 128255.90625 339.192291 98330.851562 339.275024 16630504.0 339.323334 46104.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016353745 PEPMASS=339.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_citral (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C18H34N4O2/c1-14(2)8-6-9-15(3)11-13-22(5)18(20-4)21-12-7-10-16(19)17(23)24/h8,11,16H,6-7,9-10,12-13,19H2,1-5H3,(H,20,21)(H,23,24)/b15-11+/t16-/m0/s1 INCHIAUX=IQBCECNPCKNPBB-SFKKXYGYSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353745 SCANS=10718 54.025051 24970.021484 54.246868 29133.136719 55.895882 26264.757812 57.441429 25695.060547 57.855331 25845.589844 59.029331 27723.648438 67.336212 30743.291016 67.411148 26570.285156 68.81678 32036.927734 69.070549 171483.28125 70.065849 163758.703125 72.081627 181479.640625 80.732872 33324.484375 81.070534 635848.0 83.061256 46236.546875 84.081192 30449.365234 88.082977 25499.904297 88.087463 932379.0625 88.092987 43483.199219 92.552254 111787.21875 95.085777 187982.15625 96.068909 49225.976562 97.071114 51996.949219 97.076599 535822.5 98.079674 155641.28125 109.068581 56140.480469 109.076332 2313484.5 109.084007 65496.164062 110.07325 103725.296875 110.079727 1109845.875 112.087593 41644.414062 114.102867 114124.773438 115.110687 123305.742188 116.070824 687482.3125 124.08712 78578.539062 128.070892 141938.671875 132.811905 29036.527344 136.0867 178985.625 137.090881 66346.929688 137.132401 158430.96875 138.102417 400646.96875 139.106247 223874.921875 141.102341 68206.210938 142.133911 71801.25 144.096054 29045.291016 153.066376 77596.171875 158.092239 445772.25 158.128555 757844.0 170.092834 123534.601562 171.095779 102131.695312 180.681702 32438.697266 182.092255 2207800.25 182.108948 68154.882812 183.074417 30450.320312 183.077042 52710.070312 183.095978 1628072.0 186.12384 96073.601562 186.185806 90285.976562 202.142624 259624.828125 203.150101 955713.0 208.205948 68407.625 217.35112 32919.347656 252.195969 87956.03125 263.229858 178886.234375 293.86731 33291.566406 294.216156 59533.074219 295.286896 71787.046875 306.216888 44062.316406 307.220367 910074.5625 339.189301 42462.167969 339.276184 3888253.0 339.339569 105582.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016353746 PEPMASS=339.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_citral (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O)NC INCHI=InChI=1S/C18H34N4O2/c1-14(2)8-6-9-15(3)11-13-21-16(17(23)24)10-7-12-22-18(19-4)20-5/h8,11,16,21H,6-7,9-10,12-13H2,1-5H3,(H,23,24)(H2,19,20,22)/b15-11+/t16-/m0/s1 INCHIAUX=NJGYJYPWCZJMJK-SFKKXYGYSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353746 SCANS=10719 57.370892 44818.621094 69.067863 48730.628906 69.070663 575407.75 70.062111 69168.460938 70.06588 834856.75 71.060921 137139.40625 72.081551 632930.3125 79.054787 56225.832031 81.06559 111694.257812 81.070503 3435083.5 81.074631 50745.078125 81.075462 76843.023438 84.081078 173704.171875 84.817162 68941.65625 87.079842 53236.914062 88.087471 3941019.0 88.091637 58020.132812 88.093071 108283.375 89.106331 45317.414062 91.527702 53997.882812 92.553673 131708.0 95.080406 84484.46875 95.085983 855849.4375 97.076309 221676.59375 98.060364 66164.914062 100.076279 64154.179688 105.172127 47701.414062 106.09491 45383.644531 109.076057 192017.921875 109.101669 50931.03125 110.079552 144005.46875 112.087013 240166.03125 113.071159 67076.429688 114.102852 544157.625 115.087128 116705.984375 115.110603 523309.09375 116.070793 3422648.0 126.321793 51381.359375 128.070511 585784.6875 133.097122 90851.648438 137.132477 921881.375 140.118515 63228.402344 141.101974 303746.59375 142.133835 401525.78125 147.100021 69534.640625 158.078873 87107.617188 158.0923 2025397.875 158.128616 3635194.75 159.160263 143836.5 170.09256 110307.554688 182.092712 153981.34375 183.09668 123958.484375 183.185333 117790.9375 186.123779 418631.65625 202.142166 1096757.0 202.159485 66702.773438 203.150085 4274840.0 208.20575 204978.328125 249.196304 50075.808594 250.228149 122094.828125 252.195312 433604.0 291.527405 51154.65625 294.21759 301975.75 294.24762 64882.742188 295.284088 276840.09375 321.265747 128255.90625 339.192291 98330.851562 339.275024 16630504.0 339.323334 46104.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016353747 PEPMASS=339.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_citral (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O)NC INCHI=InChI=1S/C18H34N4O2/c1-14(2)8-6-9-15(3)11-13-21-16(17(23)24)10-7-12-22-18(19-4)20-5/h8,11,16,21H,6-7,9-10,12-13H2,1-5H3,(H,23,24)(H2,19,20,22)/b15-11+/t16-/m0/s1 INCHIAUX=NJGYJYPWCZJMJK-SFKKXYGYSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353747 SCANS=10720 54.025051 24970.021484 54.246868 29133.136719 55.895882 26264.757812 57.441429 25695.060547 57.855331 25845.589844 59.029331 27723.648438 67.336212 30743.291016 67.411148 26570.285156 68.81678 32036.927734 69.070549 171483.28125 70.065849 163758.703125 72.081627 181479.640625 80.732872 33324.484375 81.070534 635848.0 83.061256 46236.546875 84.081192 30449.365234 88.082977 25499.904297 88.087463 932379.0625 88.092987 43483.199219 92.552254 111787.21875 95.085777 187982.15625 96.068909 49225.976562 97.071114 51996.949219 97.076599 535822.5 98.079674 155641.28125 109.068581 56140.480469 109.076332 2313484.5 109.084007 65496.164062 110.07325 103725.296875 110.079727 1109845.875 112.087593 41644.414062 114.102867 114124.773438 115.110687 123305.742188 116.070824 687482.3125 124.08712 78578.539062 128.070892 141938.671875 132.811905 29036.527344 136.0867 178985.625 137.090881 66346.929688 137.132401 158430.96875 138.102417 400646.96875 139.106247 223874.921875 141.102341 68206.210938 142.133911 71801.25 144.096054 29045.291016 153.066376 77596.171875 158.092239 445772.25 158.128555 757844.0 170.092834 123534.601562 171.095779 102131.695312 180.681702 32438.697266 182.092255 2207800.25 182.108948 68154.882812 183.074417 30450.320312 183.077042 52710.070312 183.095978 1628072.0 186.12384 96073.601562 186.185806 90285.976562 202.142624 259624.828125 203.150101 955713.0 208.205948 68407.625 217.35112 32919.347656 252.195969 87956.03125 263.229858 178886.234375 293.86731 33291.566406 294.216156 59533.074219 295.286896 71787.046875 306.216888 44062.316406 307.220367 910074.5625 339.189301 42462.167969 339.276184 3888253.0 339.339569 105582.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016353748 PEPMASS=387.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H30N2O5S/c1-12(2)5-4-6-13(3)9-10-19-14(17(22)23)7-8-16(21)20-15(11-26)18(24)25/h5,9,14-15,19,26H,4,6-8,10-11H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/b13-9+/t14-,15-/m0/s1 INCHIAUX=FLIPXVYRAYGIEI-FQSSWDBKSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353748 SCANS=10721 50.595039 57031.410156 68.050262 213108.21875 69.070778 181531.46875 76.022049 102958.898438 79.054817 82505.28125 81.07048 2194080.5 81.704453 69119.234375 84.039803 95762.710938 84.044983 2031252.125 84.242233 74461.9375 88.022057 1111599.375 92.552994 300661.5 95.085983 710836.4375 96.044937 138386.546875 97.130768 67353.039062 98.060181 214785.078125 105.000847 102509.265625 111.116982 110462.507812 114.055168 7836397.5 116.533546 75263.351562 122.027069 2369636.5 125.655273 68361.835938 129.066193 78893.84375 130.04985 6313050.5 134.016525 156416.609375 134.026962 4006628.0 134.034683 102178.148438 137.132324 4249728.0 137.143051 137882.359375 141.35025 79603.679688 142.049789 22213844.0 149.656586 78924.882812 150.863205 74580.65625 156.065201 1781683.375 160.06015 192391.25 187.053665 127108.8125 188.037598 415833.4375 198.112473 2334925.75 199.05365 162380.359375 201.069534 316365.375 210.112198 1801647.0 217.062988 416508.75 219.481812 79987.117188 219.948822 81963.445312 233.058578 1115157.625 234.043243 552345.0625 245.058456 604273.0625 251.069565 476768.84375 263.069336 2086082.5 266.153107 273106.8125 266.174652 15545479.0 374.312164 95682.890625 387.194122 5396838.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353749 PEPMASS=387.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H30N2O5S/c1-12(2)5-4-6-13(3)9-10-19-14(17(22)23)7-8-16(21)20-15(11-26)18(24)25/h5,9,14-15,19,26H,4,6-8,10-11H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/b13-9+/t14-,15-/m0/s1 INCHIAUX=FLIPXVYRAYGIEI-FQSSWDBKSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353749 SCANS=10722 57.07069 8240.845703 58.995941 5747.821777 61.588409 2474.587158 61.613331 2547.803467 63.42329 2741.577393 67.055023 24458.443359 68.050247 7231.364258 69.066811 2973.388428 69.070641 73320.171875 71.086502 3681.452881 75.590103 3023.927734 76.022217 49365.199219 76.380188 3017.995605 79.054871 36458.882812 81.070511 1166468.25 82.07412 4008.607666 84.039772 6540.400879 84.04496 189460.546875 84.081421 6073.585938 86.99057 12582.177734 88.022186 24334.791016 88.087418 7726.605469 90.037582 3416.515137 92.549843 17572.539062 92.556084 6172.173828 95.079659 6385.844727 95.085983 299580.625 95.092178 7680.935547 98.060211 4729.402344 99.081032 3181.547852 99.101463 2964.062744 100.578011 2693.742432 102.055351 18426.181641 102.55851 2904.371094 105.00087 56282.894531 105.06987 2861.289551 109.101303 20228.230469 114.055153 65364.355469 122.009193 6685.258789 122.027138 1068037.125 122.068336 2737.922119 128.070465 6652.708496 130.049866 540129.3125 132.01088 5149.194824 134.026978 65850.65625 137.121216 4210.105469 137.13237 246063.765625 142.032227 106542.070312 142.049622 121220.148438 146.027527 5207.295898 148.060135 10403.270508 148.865662 2845.894531 154.406952 3018.840332 156.065125 8026.771973 162.128479 3834.41333 170.026505 15525.115234 181.801498 2846.996582 187.053009 17703.058594 188.03746 256497.265625 198.113037 9853.089844 199.053116 4258.789062 205.064102 20182.345703 210.112564 7245.54248 215.048569 23080.611328 216.032349 12844.988281 217.064453 8273.19043 227.048233 4508.486328 232.100159 7405.078613 233.035065 6472.259766 233.058762 157184.53125 233.102234 8908.695312 234.042725 267891.875 245.058273 15422.922852 250.110519 4488.028809 251.069275 749534.9375 263.069519 30345.167969 266.173767 42747.128906 351.291931 5924.163086 387.194 117400.703125 387.294006 24246.982422 END IONS BEGIN IONS TITLE=CCMSLIB00016353750 PEPMASS=409.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_citral (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C18H30N2O5S/c1-12(2)5-4-6-13(3)9-10-19-14(17(22)23)7-8-16(21)20-15(11-26)18(24)25/h5,9,14-15,19,26H,4,6-8,10-11H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/b13-9+/t14-,15-/m0/s1 INCHIAUX=FLIPXVYRAYGIEI-FQSSWDBKSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353750 SCANS=10723 50.060429 8679.001953 56.009319 9077.527344 58.436588 9346.259766 64.98877 10297.905273 65.681732 11038.52832 72.322723 9364.806641 81.070297 45759.378906 84.044868 22856.128906 86.95726 10421.665039 88.039726 21243.839844 91.242447 11720.920898 92.033363 10760.680664 92.55246 79511.835938 95.085693 13295.613281 96.291786 10983.486328 102.0373 33041.886719 102.292313 20787.570312 104.033333 20155.53125 108.041817 18248.785156 114.055 71261.945312 114.091499 27537.095703 126.982933 15862.952148 130.049698 43206.214844 131.117828 105466.6875 134.938705 10541.46875 136.042358 23156.136719 137.132339 49976.824219 138.038635 13297.246094 142.049805 177864.921875 144.008957 97944.0 148.042587 124061.289062 149.045654 20716.683594 150.038177 101999.632812 150.047882 16622.603516 152.031601 174585.15625 164.031754 187075.5 177.06456 15631.689453 182.042221 12241.335938 192.00705 12541.24707 196.20549 26840.162109 198.113739 12333.280273 210.020065 23933.851562 213.232025 90926.679688 220.094467 10910.970703 221.053146 43305.902344 234.218262 12107.564453 255.040802 35829.78125 260.161621 27710.109375 272.166901 30673.484375 273.05069 20222.763672 274.163391 20481.744141 288.156555 2142175.0 304.131714 18235.292969 322.145569 83602.710938 347.175385 18479.433594 364.155914 21561.800781 391.165344 325186.15625 409.176178 3878894.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353751 PEPMASS=316.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H29NO5/c1-11(2)5-4-6-12(3)7-8-17-13(9-18)15(21)16(22)14(20)10-19/h5,7,9,13-17,19-22H,4,6,8,10H2,1-3H3/b12-7+/t13-,14+,15+,16+/m0/s1 INCHIAUX=HOWVLUWORUWUAA-JFDAPQDNSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353751 SCANS=10724 57.00835 14996.448242 57.070721 20828.580078 60.045212 70568.46875 62.065331 15425.875 67.054977 51037.835938 69.070641 204955.46875 72.045113 139950.671875 79.054893 92633.007812 80.050049 18046.929688 81.070503 3170719.25 84.044907 140819.4375 85.028992 57356.011719 92.550003 31553.378906 92.555 24496.390625 93.070251 25077.505859 94.065514 23628.341797 95.079674 26175.033203 95.085983 757385.1875 95.0951 22239.25 96.044746 29923.814453 97.02903 20740.619141 98.060387 37122.023438 102.055473 37455.789062 105.03389 20310.275391 107.086563 19034.042969 109.101463 80547.21875 114.055107 26842.791016 126.055122 100297.140625 127.038887 52087.871094 137.124466 23835.722656 137.132385 878911.4375 137.143127 36268.902344 144.065506 298806.0 145.03154 173906.484375 145.049515 31955.925781 148.172287 20883.658203 149.132584 18817.763672 156.065262 34591.527344 162.075867 2862682.0 174.058319 176246.75 174.075821 95168.914062 176.092331 28935.697266 178.158646 300057.65625 180.086334 674333.4375 180.822952 18044.603516 216.123184 19248.646484 220.168427 24288.865234 224.886887 18761.669922 226.179703 72228.570312 249.242325 20964.044922 280.191528 45259.832031 296.039368 20101.6875 298.201019 642240.5625 316.213013 353767.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353752 PEPMASS=316.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H29NO5/c1-11(2)5-4-6-12(3)7-8-17-13(9-18)15(21)16(22)14(20)10-19/h5,7,9,13-17,19-22H,4,6,8,10H2,1-3H3/b12-7+/t13-,14+,15+,16+/m0/s1 INCHIAUX=HOWVLUWORUWUAA-JFDAPQDNSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353752 SCANS=10725 54.337631 19043.082031 57.070702 46797.371094 60.045219 106463.53125 67.055008 80908.5625 68.314949 20321.494141 69.070648 321121.25 72.045082 234058.75 76.093628 23234.253906 76.219933 21320.962891 79.054733 139159.390625 81.070488 4521813.5 84.044891 229565.234375 85.0289 77410.445312 92.550919 132351.796875 94.065582 34372.34375 95.079727 28535.326172 95.085991 1008591.375 95.092239 23349.337891 96.038979 20950.277344 96.044884 64957.175781 97.02887 36949.945312 98.060478 47156.886719 102.055351 41307.773438 107.085968 41835.882812 109.101463 59817.128906 110.096741 28336.025391 114.055183 36574.835938 126.054863 133040.09375 127.038773 81976.390625 134.063354 25553.349609 137.132339 1339437.5 137.143158 47226.710938 144.065414 474043.90625 145.031204 60014.0 145.049393 39237.359375 147.116867 23222.345703 149.13179 23591.869141 156.065659 35236.539062 160.04248 31512.601562 160.078781 46402.160156 161.131775 21871.003906 162.075867 4554211.5 174.075974 116185.523438 178.159073 348495.09375 180.071014 40560.628906 180.086349 1016445.625 180.102371 54445.84375 207.132767 23386.146484 214.356461 22446.666016 216.12233 37817.484375 220.169357 39960.542969 229.199112 31667.869141 230.138062 39799.136719 262.179352 34939.578125 270.223206 31924.53125 280.190186 76777.765625 298.200684 976065.125 298.234436 50997.523438 316.204559 413985.6875 316.236877 204230.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016353753 PEPMASS=316.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C16H29NO5/c1-11(2)5-4-6-12(3)7-8-17-13(9-18)15(21)16(22)14(20)10-19/h5,7,9,13-17,19-22H,4,6,8,10H2,1-3H3/b12-7+/t13-,14+,15+,16+/m0/s1 INCHIAUX=HOWVLUWORUWUAA-JFDAPQDNSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353753 SCANS=10726 53.039429 3066.88623 57.070679 4957.776367 59.498169 3018.164062 60.0452 14830.378906 67.05513 10484.3125 69.070663 41274.992188 72.045013 27806.498047 72.730293 3275.313477 79.05484 14376.30957 81.034126 10355.198242 81.070511 645424.4375 84.04493 38905.425781 85.028954 9609.009766 92.551613 14396.28418 93.07058 5135.493164 95.079697 4256.901367 95.085991 144298.8125 96.044724 6166.047852 98.060547 7179.562988 102.055222 6047.605957 109.101608 9732.233398 111.8927 3126.875244 114.05497 7937.90918 114.091927 5040.225586 116.852814 2832.604492 126.055038 23843.287109 127.039078 7435.057617 130.049759 3251.135254 131.117859 11784.22168 137.121368 3372.475098 137.13237 206195.65625 137.143021 8387.921875 144.065521 75555.132812 145.031784 10484.143555 145.049011 6788.729004 156.06485 3819.070312 160.042511 28523.429688 160.079147 4658.983398 162.075912 706998.25 174.058426 13802.847656 174.075851 20916.859375 176.091782 4060.405518 178.158829 49762.214844 180.069534 11770.579102 180.086334 230262.109375 192.086151 14066.168945 194.154083 3615.557373 216.121765 7426.57373 220.169052 3945.650879 230.137665 4695.052734 238.615494 4021.569336 280.18985 13121.141602 298.200867 135420.734375 298.235046 6654.848145 316.173279 7815.833008 316.21048 83414.492188 316.296844 3802.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016353754 PEPMASS=444.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H33N3O6S/c1-13(2)5-4-6-14(3)9-10-21-15(20(28)29)7-8-17(24)23-16(12-30)19(27)22-11-18(25)26/h5,9,15-16,21,30H,4,6-8,10-12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/b14-9+ INCHIAUX=JDXIWEPKXUMRPT-NTEUORMPSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353754 SCANS=10727 68.050247 27219.564453 69.070686 27731.587891 76.022247 139572.8125 76.039902 26498.648438 81.065613 15678.186523 81.070473 395416.1875 84.044952 331517.53125 88.022079 173896.75 92.549873 21693.916016 92.55481 14754.014648 95.085983 147405.046875 96.044678 12633.467773 109.101624 14626.632812 111.116867 15990.231445 114.055183 1122724.125 116.016541 46075.9375 124.087502 14063.540039 125.811531 10261.875 126.036186 12076.852539 130.049866 992158.25 135.117752 10319.852539 137.132385 697739.625 137.143143 23953.601562 142.031616 50167.027344 142.049805 3358851.25 144.011246 77662.125 150.629532 9851.753906 153.04837 21080.84375 156.065323 310434.15625 157.742905 10969.399414 160.060104 41694.59375 162.021713 466341.28125 162.035278 23400.886719 170.081604 13083.601562 174.021545 48838.097656 179.048264 729354.75 183.184052 12532.035156 191.048309 256751.921875 198.11232 320290.5625 199.053177 50517.800781 199.071152 25579.78125 210.112213 307652.1875 217.064255 104998.96875 231.043076 124653.046875 233.059387 28993.853516 245.058838 65536.015625 266.174683 2499699.5 266.233887 14787.371094 291.06485 12729.335938 302.080383 24181.472656 307.305267 13282.922852 308.091431 31969.736328 320.091003 41125.242188 341.188782 53546.382812 368.257141 11405.842773 369.183044 27120.964844 444.215729 240426.796875 444.436249 12933.647461 END IONS BEGIN IONS TITLE=CCMSLIB00016353755 PEPMASS=444.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H33N3O6S/c1-13(2)5-4-6-14(3)9-10-21-15(20(28)29)7-8-17(24)23-16(12-30)19(27)22-11-18(25)26/h5,9,15-16,21,30H,4,6-8,10-12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/b14-9+ INCHIAUX=JDXIWEPKXUMRPT-NTEUORMPSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353755 SCANS=10728 52.675171 11502.222656 57.070869 11160.833984 57.56942 11709.600586 58.99609 39601.058594 67.054916 37131.714844 69.070671 149506.875 76.022247 914402.0 76.039886 39291.175781 79.054916 71757.867188 81.070511 1827038.0 81.075478 35845.402344 84.044907 98963.8125 86.990677 29488.132812 88.022087 31133.527344 92.550529 49956.75 95.085991 494207.6875 95.092247 14134.330078 109.076668 14925.079102 109.101486 55667.679688 114.055168 73803.460938 116.016739 264948.09375 127.112061 33603.105469 130.049866 378038.9375 135.58667 13614.287109 137.132385 467065.9375 142.032379 188706.265625 142.049515 121306.234375 144.011383 395803.84375 145.060242 19653.849609 146.02684 40484.433594 156.065201 14710.173828 162.021759 2133846.0 170.026779 180048.484375 179.048309 3228268.75 182.010666 23738.152344 187.053452 96966.148438 188.038055 23264.792969 191.04805 105133.132812 198.113785 14158.496094 199.053696 43275.875 201.451126 16146.441406 205.064194 32876.039062 215.048553 128601.773438 216.031738 24964.865234 217.064102 25984.697266 227.049103 29594.408203 233.058792 1068600.375 233.076675 16989.369141 240.194626 20934.556641 245.058517 226685.484375 266.174469 60696.132812 272.130707 46892.351562 273.052246 26803.712891 290.079071 55404.492188 290.141418 39951.890625 291.064148 185736.296875 296.074799 14232.396484 308.090607 1108702.625 308.149628 45800.265625 320.08905 26015.429688 323.377014 14216.25 444.212769 194505.34375 444.275085 47808.160156 444.385529 20754.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016353756 PEPMASS=466.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_citral (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C20H33N3O6S/c1-13(2)5-4-6-14(3)9-10-21-15(20(28)29)7-8-17(24)23-16(12-30)19(27)22-11-18(25)26/h5,9,15-16,21,30H,4,6-8,10-12H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29)/b14-9+ INCHIAUX=JDXIWEPKXUMRPT-NTEUORMPSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353756 SCANS=10729 51.797001 14957.582031 51.799591 139748.21875 53.701931 4468.405273 57.43993 4975.569336 58.62569 5374.495117 59.06567 4685.594727 59.77837 5472.362793 81.07032 13635.897461 90.03759 7983.164551 90.989563 5630.244141 92.554222 20596.849609 93.996849 5742.57666 98.021713 8644.300781 100.075958 6355.433594 114.055237 12735.188477 116.547157 12392.035156 130.049957 27301.025391 137.132385 12678.99707 142.049454 30128.875 151.983307 6102.22998 152.031998 27815.746094 153.979141 19401.958984 154.158875 21729.794922 155.162506 6522.245117 156.174484 14977.083008 164.031708 46313.433594 167.042709 16626.388672 184.004044 26455.992188 192.009659 6773.057617 199.03624 10170.458984 199.070099 30259.376953 200.07489 6545.373535 201.015442 3743.895996 201.030243 257795.703125 201.049286 10311.652344 214.16214 35855.394531 215.166092 15483.365234 216.158051 25921.0 223.051361 8834.823242 231.043716 38191.390625 233.039291 22606.755859 236.544067 6509.595703 237.031342 13754.280273 249.053268 15304.711914 250.145889 30634.025391 251.067795 31020.974609 255.040024 12281.427734 256.025299 12146.095703 260.161133 9227.316406 267.040588 44527.867188 279.058594 55503.527344 280.071716 18137.904297 285.051025 61367.800781 287.1716 20310.878906 288.156616 262216.375 288.18869 10768.924805 298.084106 34388.519531 304.134155 46412.074219 312.06076 32881.082031 313.044891 35744.0 322.143341 31188.378906 330.073212 53423.871094 336.185852 7566.289062 337.178589 82711.414062 347.176727 14820.464844 350.320892 6785.479492 353.382965 6168.399414 363.169891 99704.1875 369.437561 8289.443359 391.165588 138743.953125 404.197876 14295.495117 409.176453 46008.175781 420.19339 7647.359375 438.20105 26825.958984 448.186707 157484.40625 466.197479 2609752.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353757 PEPMASS=272.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H25NO2S/c1-11(2)5-4-6-12(3)7-9-15-13(8-10-18)14(16)17/h5,7,13,15,18H,4,6,8-10H2,1-3H3,(H,16,17)/b12-7+/t13-/m0/s1 INCHIAUX=PAVGCXYDNSSBMW-WHGQRRHOSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353757 SCANS=10730 56.05032 323442.34375 57.07069 383742.96875 67.054947 745460.4375 69.070641 1818879.125 70.008133 162973.296875 79.050972 260034.671875 79.054863 1479774.125 81.06057 349983.78125 81.070511 53498228.0 88.022057 885632.6875 88.03968 320054.90625 90.031982 361653.71875 90.037727 10328212.0 92.551353 632733.9375 95.079803 442664.90625 95.081497 274009.875 95.086014 12285210.0 95.092323 381947.15625 100.268883 212113.125 102.037392 1219125.25 105.976952 214724.203125 109.101501 615612.8125 109.395844 224374.046875 115.127983 222183.421875 116.070923 496368.84375 117.783043 188585.234375 118.032349 4851974.0 118.040466 349525.0625 119.237083 210542.125 134.027069 2976752.5 136.031448 250814.484375 136.033646 226494.09375 136.042587 21976126.0 137.132355 13266025.0 137.143066 463763.59375 148.042526 3111596.75 196.748932 219240.09375 209.533386 194454.03125 211.033218 238034.21875 268.316254 241748.328125 272.168182 1158387.0 285.207428 206768.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016353758 PEPMASS=272.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H25NO2S/c1-11(2)5-4-6-12(3)7-9-15-13(8-10-18)14(16)17/h5,7,13,15,18H,4,6,8-10H2,1-3H3,(H,16,17)/b12-7+/t13-/m0/s1 INCHIAUX=PAVGCXYDNSSBMW-WHGQRRHOSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353758 SCANS=10731 56.050259 723319.8125 57.070629 954174.8125 65.751068 404312.5625 66.636833 406308.5625 67.054893 1473535.75 69.07061 5297970.0 75.495377 451700.8125 79.054878 2858247.25 81.070473 117390648.0 88.039909 585118.125 90.031967 817564.875 90.037689 21228834.0 92.548973 1178898.0 92.555252 893436.9375 95.079742 839928.8125 95.085953 27443716.0 102.037468 1214143.625 102.055031 443006.78125 108.656639 442032.09375 109.101547 1755887.625 118.032303 10105973.0 134.026794 977583.625 136.031616 879621.125 136.033524 679247.25 136.042511 50304544.0 137.121262 564183.625 137.123352 347344.625 137.132294 27078070.0 137.143066 673963.375 148.042725 2617912.5 180.92186 451743.3125 233.187927 541739.1875 272.167694 1599565.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353759 PEPMASS=294.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_citral (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C14H25NO2S/c1-11(2)5-4-6-12(3)7-9-15-13(8-10-18)14(16)17/h5,7,13,15,18H,4,6,8-10H2,1-3H3,(H,16,17)/b12-7+/t13-/m0/s1 INCHIAUX=PAVGCXYDNSSBMW-WHGQRRHOSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:779 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353759 SCANS=10732 69.070679 29617.554688 69.171638 13072.125977 73.202148 11705.125 75.120171 12735.038086 79.873161 16924.904297 81.070488 76270.40625 84.571678 12982.904297 92.549637 43246.175781 95.086037 23910.072266 96.068947 12996.736328 97.076309 147217.34375 109.076279 673593.6875 109.083908 14122.581055 123.079147 50054.605469 126.102524 434228.875 138.080673 70573.632812 138.102448 10126787.0 138.119522 47091.050781 138.124664 65256.566406 158.024261 92342.617188 166.159119 18691.498047 262.227417 1645562.25 274.218842 14086.157227 276.139099 24613.857422 294.149231 118319.25 294.183777 20743.583984 294.25351 3390667.25 294.31424 94341.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016353760 PEPMASS=262.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H27N3/c1-14(2)6-5-7-15(3)8-10-19(4)11-9-16-12-17-13-18-16/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,17,18)/b15-8+ INCHIAUX=CQQJHUFZLIZGIY-OVCLIPMQSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:707 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353760 SCANS=10733 53.00824 298581.5 66.823807 328121.65625 67.054764 534314.375 69.070587 5190478.0 79.054741 823842.0625 81.065491 728374.3125 81.070457 24340220.0 81.074203 466680.25 85.62381 331705.15625 92.553284 781311.4375 95.085907 5910203.0 97.076569 2954878.0 109.076263 42274244.0 109.083946 1033655.9375 109.101051 614467.75 117.439934 362147.8125 124.08683 1568497.375 126.08358 652435.9375 126.102592 139980672.0 137.132339 3084443.0 138.102478 12409347.0 140.547775 391092.09375 166.393173 444982.59375 178.33429 404415.875 179.617462 436587.71875 199.27153 436078.3125 262.227356 65484424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353761 PEPMASS=262.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H27N3/c1-14(2)6-5-7-15(3)8-10-19(4)11-9-16-12-17-13-18-16/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,17,18)/b15-8+ INCHIAUX=CQQJHUFZLIZGIY-OVCLIPMQSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353761 SCANS=10734 61.049801 242853.28125 64.776543 267294.78125 65.555473 271078.9375 67.054932 483440.8125 69.070633 7590361.5 73.362007 277148.375 77.022537 301733.4375 79.054893 871384.5 81.070503 34678812.0 81.074127 705416.5 92.553062 1325979.0 95.085999 8794331.0 97.076317 3955859.25 106.048843 524318.1875 109.076309 62565224.0 109.10125 499299.6875 117.702583 419964.75 123.653961 303738.1875 124.086769 1662036.5 126.083099 1160433.875 126.102638 181624192.0 126.121971 1171331.0 137.132385 4834011.5 138.102463 21654806.0 171.802551 302288.5625 194.163437 460705.0 245.525604 291061.71875 262.227448 76781752.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353762 PEPMASS=262.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C16H27N3/c1-14(2)6-5-7-15(3)8-10-19(4)11-9-16-12-17-13-18-16/h6,8,12-13H,5,7,9-11H2,1-4H3,(H,17,18)/b15-8+ INCHIAUX=CQQJHUFZLIZGIY-OVCLIPMQSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:4727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353762 SCANS=10735 53.802441 1498.169312 55.311279 1735.060547 55.61076 1541.360352 55.824181 1505.780396 69.070534 5232.503418 81.070488 20568.203125 89.633034 1861.740356 92.548622 3568.813477 92.554497 3501.332275 95.085953 6278.099121 109.076271 36351.386719 112.621857 1903.467651 126.102623 106433.09375 129.398376 1733.874023 137.132446 1966.30603 138.10228 15717.237305 139.951904 1707.756226 179.702332 1945.609497 262.181763 2871.413086 262.227142 19192.888672 262.254028 5184.014648 END IONS BEGIN IONS TITLE=CCMSLIB00016353763 PEPMASS=306.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H27N3O2/c1-13(2)6-5-7-14(3)8-9-19-16(17(21)22)10-15-11-18-12-20(15)4/h6,8,11-12,16,19H,5,7,9-10H2,1-4H3,(H,21,22)/b14-8+/t16-/m0/s1 INCHIAUX=RYZQNQLRZFSHTP-SBNBMVPLSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353763 SCANS=10736 51.872749 13165.774414 53.97097 13540.374023 54.353889 13184.268555 58.87114 14089.167969 81.070312 57279.117188 83.061043 70726.3125 92.548393 26393.5 92.554398 42735.332031 95.061172 24047.955078 95.085823 24405.994141 96.05941 18512.814453 96.062286 24793.154297 96.068657 1027992.75 96.075104 18569.46875 97.076462 373620.75 101.042503 16870.929688 109.068512 40180.664062 109.076302 1360404.5 109.083908 33251.765625 110.071564 536980.6875 115.057899 41750.925781 124.087021 3476001.75 125.070557 50604.625 125.094841 1988920.375 125.366081 19913.001953 126.102463 114297.09375 134.027359 20435.572266 138.102524 80867.546875 141.065521 25010.205078 144.332397 17555.84375 153.065659 421549.0625 170.092148 212974.0625 171.120117 310093.1875 203.952286 16932.660156 258.012482 17946.130859 262.227448 792485.5 277.018524 18658.164062 284.591461 18088.064453 288.206238 51450.949219 289.012115 17444.197266 306.158569 71537.242188 306.217072 3990387.5 315.499603 18556.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016353764 PEPMASS=306.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H27N3O2/c1-13(2)6-5-7-14(3)8-9-19-16(17(21)22)10-15-11-18-12-20(15)4/h6,8,11-12,16,19H,5,7,9-10H2,1-4H3,(H,21,22)/b14-8+/t16-/m0/s1 INCHIAUX=RYZQNQLRZFSHTP-SBNBMVPLSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353764 SCANS=10737 53.45417 265485.0625 58.552269 274291.9375 63.52372 361353.1875 64.023819 288816.28125 68.013321 293663.59375 78.263367 279768.96875 81.070198 470884.625 81.817421 286261.96875 83.060997 1423928.5 86.171761 380965.0625 90.453743 297561.75 92.552841 2174524.75 95.06073 332788.4375 96.068642 27066808.0 97.07016 570580.3125 97.076431 10350833.0 97.985336 290142.25 109.076286 33783540.0 109.084084 676994.1875 110.071541 13524141.0 124.086998 76303776.0 125.070801 1523593.875 125.094803 57917844.0 126.102547 2857425.0 138.10231 1469809.25 141.065598 603503.5 153.065643 11482226.0 161.080963 356819.0 161.751007 354140.90625 170.092133 5978823.5 178.246704 348106.1875 182.091522 509404.28125 249.6371 350925.78125 262.198761 617594.75 262.227386 19876720.0 262.255981 479687.125 288.206024 1527664.25 306.217041 89271928.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353765 PEPMASS=228.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C13H25NS/c1-12(2)6-5-7-13(3)8-9-14-10-11-15-4/h6,8,14H,5,7,9-11H2,1-4H3/b13-8+ INCHIAUX=XPQMFNJEENNJHY-MDWZMJQESA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353765 SCANS=10738 57.070591 53948.847656 58.43737 33070.65625 67.054863 105796.601562 67.707527 41489.75 67.76857 41837.414062 69.070641 551608.6875 71.723969 37000.917969 75.020737 57782.367188 75.027023 3974355.25 75.353554 35277.40625 79.054947 156983.1875 81.070503 8270655.5 92.053383 1014660.5625 92.552597 137634.390625 95.079788 60940.53125 95.081284 35213.773438 95.085983 1797943.75 104.05323 288141.90625 109.10141 87383.585938 137.132339 1747584.375 137.422745 40115.804688 148.561646 49595.417969 173.259842 40557.394531 178.740768 50674.644531 181.157913 45328.996094 228.177277 243570.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016353766 PEPMASS=267.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C16H30N2O/c1-14(2)8-7-9-15(3)10-13-17-11-5-6-12-18-16(4)19/h8,10,17H,5-7,9,11-13H2,1-4H3,(H,18,19)/b15-10+ INCHIAUX=BRTTYMACRNKESV-XNTDXEJSSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353766 SCANS=10739 57.070629 403130.875 65.116577 313682.84375 67.055 896732.0625 69.070633 6348596.5 69.074097 595915.0625 69.094521 314650.71875 72.045174 2976904.5 72.077827 627865.125 72.081497 8064404.0 75.930557 281153.25 79.054832 1353958.75 80.181923 342930.34375 81.070503 62335848.0 84.060028 318316.6875 84.081268 870076.9375 92.549011 557221.375 92.554062 735089.875 93.500237 358151.65625 95.081177 355160.625 95.085991 13597400.0 109.101562 810375.0 114.091583 133687728.0 114.108307 994824.0 131.091553 504075.625 131.110443 2877855.25 131.117874 163141440.0 131.138321 1050342.25 137.132355 12378272.0 143.117981 4645936.0 217.588715 396274.34375 259.369507 362250.28125 267.242798 60030756.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353767 PEPMASS=267.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C16H30N2O/c1-14(2)8-7-9-15(3)10-13-17-11-5-6-12-18-16(4)19/h8,10,17H,5-7,9,11-13H2,1-4H3,(H,18,19)/b15-10+ INCHIAUX=BRTTYMACRNKESV-XNTDXEJSSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353767 SCANS=10740 50.293961 54908.109375 51.72081 76972.9375 51.812229 71260.664062 58.832218 61774.042969 61.51939 59333.363281 67.054863 125301.9375 69.070663 738487.0 70.71273 65954.914062 72.045097 301014.40625 72.081512 938739.125 79.054672 195732.078125 81.070503 6543891.5 84.052094 65963.414062 92.549957 216875.9375 95.086021 1468849.0 109.10154 111869.476562 114.091583 14573771.0 131.117859 17726906.0 131.138443 102921.523438 137.132324 1294546.625 143.117798 468298.65625 152.024506 82841.953125 267.242645 6799057.5 267.272827 69750.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016353768 PEPMASS=212.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCO INCHI=InChI=1S/C13H25NO/c1-12(2)6-4-7-13(3)8-10-14-9-5-11-15/h6,8,14-15H,4-5,7,9-11H2,1-3H3/b13-8+ INCHIAUX=ZNSUJZBKDIWKOH-MDWZMJQESA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353768 SCANS=10741 51.69252 33947.195312 57.070709 51817.410156 58.06601 381618.25 59.95512 45746.324219 61.133461 38389.359375 65.452454 40339.441406 67.054893 121782.28125 69.070641 791813.75 76.076408 3906584.5 76.082832 63067.304688 79.054909 133448.359375 81.070534 8858031.0 83.008873 43332.542969 87.21611 40127.515625 88.076286 305217.09375 91.201447 45904.160156 92.550323 100428.148438 95.086037 1913357.0 109.101334 101264.210938 134.86293 44573.449219 137.132401 2082027.75 137.143066 66790.007812 138.203583 43581.144531 177.442947 49056.789062 205.640091 47372.550781 212.200729 1425551.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353769 PEPMASS=212.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCO INCHI=InChI=1S/C13H25NO/c1-12(2)6-4-7-13(3)8-10-14-9-5-11-15/h6,8,14-15H,4-5,7,9-11H2,1-3H3/b13-8+ INCHIAUX=ZNSUJZBKDIWKOH-MDWZMJQESA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353769 SCANS=10742 53.03968 135910.5 55.2253 115567.171875 57.07069 444017.875 58.066021 2621576.75 67.055092 680614.9375 69.066772 155992.609375 69.070633 5625096.5 71.086143 264808.75 76.076393 27887200.0 79.055023 952113.4375 81.060623 522959.0 81.070511 58359104.0 81.080521 375665.21875 83.656647 146096.921875 88.076271 1928403.625 92.553459 167834.953125 95.086014 13731406.0 109.101662 708467.0 137.12114 222205.265625 137.124405 205434.859375 137.13237 13184691.0 166.198257 151088.625 184.838852 139834.5625 212.179871 220925.671875 212.200668 8877207.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353770 PEPMASS=225.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCCN INCHI=InChI=1S/C14H28N2/c1-13(2)7-6-8-14(3)9-12-16-11-5-4-10-15/h7,9,16H,4-6,8,10-12,15H2,1-3H3/b14-9+ INCHIAUX=BNAMVTAFTPGYKU-NTEUORMPSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353770 SCANS=10743 54.327671 24745.224609 55.033539 25875.382812 57.070621 35058.5 64.265633 32976.28125 67.05484 45886.203125 69.070587 420123.3125 72.08149 3444872.5 72.085709 83510.789062 79.054642 33059.230469 80.180237 32987.890625 81.070488 3295176.0 81.074608 48879.96875 81.07547 69114.976562 84.081329 167416.703125 89.107849 610703.5 92.551659 197193.1875 95.08596 677960.5 109.101463 61532.449219 129.60611 32954.027344 137.132339 802961.5625 158.480499 31325.144531 208.205856 706701.3125 225.199722 54300.152344 225.232193 2084465.0 225.254837 78809.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016353771 PEPMASS=298.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C16H27NO2S/c1-5-11-20-12-15(16(18)19)17-10-9-14(4)8-6-7-13(2)3/h5,7,9,15,17H,1,6,8,10-12H2,2-4H3,(H,18,19)/b14-9+/t15-/m0/s1 INCHIAUX=JXXGXDYSNCRATR-HNRFISLBSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353771 SCANS=10744 50.591671 4239.840332 55.709141 5261.529785 57.070721 11644.950195 67.055008 18498.443359 68.454437 4905.064941 69.070641 36317.214844 73.007202 9288.984375 73.01133 190630.5 79.054993 20892.179688 81.070488 1107901.375 92.55056 26963.333984 95.079651 7290.358887 95.08593 247904.640625 96.0811 7908.661621 97.076378 5338.41748 109.10154 11206.226562 114.091599 13386.026367 122.44381 5723.776367 132.011139 6060.638672 136.625473 5424.099121 137.132339 248940.359375 142.086288 55648.546875 145.031647 1294024.0 157.549576 5106.464844 162.019455 21854.90625 162.044388 11557.816406 162.05809 321030.46875 174.058411 78743.5 253.436569 5638.748047 298.144684 8449.233398 298.203888 9227.71875 298.246613 41689.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016353772 PEPMASS=298.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C16H27NO2S/c1-5-11-20-12-15(16(18)19)17-10-9-14(4)8-6-7-13(2)3/h5,7,9,15,17H,1,6,8,10-12H2,2-4H3,(H,18,19)/b14-9+/t15-/m0/s1 INCHIAUX=JXXGXDYSNCRATR-HNRFISLBSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353772 SCANS=10745 56.260269 50688.261719 56.58865 46873.433594 57.070641 88552.648438 58.853119 51354.304688 59.47316 60249.265625 62.718342 60909.292969 67.054939 269797.75 69.070633 585698.875 70.065804 54040.550781 70.168907 53418.503906 73.007202 105030.015625 73.011353 1941447.625 73.028267 53645.035156 79.054749 398762.03125 81.060471 74392.046875 81.070503 12624126.0 86.543922 56426.675781 95.060829 138172.375 95.079536 98878.742188 95.08596 3146911.75 95.092216 90471.265625 96.081123 373109.75 109.101387 186913.4375 109.867844 74408.789062 111.300438 58791.90625 114.091454 697630.3125 116.053123 95685.390625 120.011589 127520.210938 130.086334 94312.101562 131.036972 180408.109375 132.011169 142478.484375 135.107529 68540.53125 137.132339 2644026.5 137.143021 87059.445312 142.086212 2876072.75 142.097473 142313.359375 143.036774 522397.9375 145.031708 14424383.0 160.063354 73516.679688 162.05867 3885114.25 167.748001 60124.296875 174.058136 1070217.625 266.210327 248927.1875 267.390228 63218.886719 298.202698 1099152.125 298.237732 321081.625 END IONS BEGIN IONS TITLE=CCMSLIB00016353773 PEPMASS=320.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_citral (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C16H27NO2S/c1-5-11-20-12-15(16(18)19)17-10-9-14(4)8-6-7-13(2)3/h5,7,9,15,17H,1,6,8,10-12H2,2-4H3,(H,18,19)/b14-9+/t15-/m0/s1 INCHIAUX=JXXGXDYSNCRATR-HNRFISLBSA-N PUBMED=citral_Amine_batch5_P5_D7.mzML:scan:693 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353773 SCANS=10746 56.231491 1800.717651 56.93639 2031.697266 57.757771 1733.274902 58.065739 2600.637451 58.61924 1890.011963 68.894371 1862.669678 69.070602 10290.366211 71.016449 2103.300293 72.077728 3838.945801 72.081467 32143.849609 76.023811 2155.480713 79.290642 2148.688721 81.070511 29647.582031 82.073463 2279.2146 92.549873 2843.871826 95.010674 4481.316895 95.085953 6531.039551 96.068787 3179.05127 97.102081 2550.603516 102.037537 3029.477295 107.04731 2219.993652 110.021317 2482.839111 112.468483 2213.209473 124.086998 4451.754883 137.132141 4467.056641 138.102325 4073.599609 139.018478 6167.053711 148.042877 3986.390137 153.895554 2261.388184 157.465195 2520.985596 166.086655 3762.619629 166.998901 5224.543457 167.01355 160470.015625 167.028137 5937.383789 182.188904 4972.900879 182.421814 2183.922607 184.040176 154679.84375 184.205505 5296.416504 196.039902 4824.745117 196.205765 21870.861328 274.236786 2281.307129 276.241943 4545.329102 302.221954 14973.922852 313.562714 2770.320312 320.1651 147272.84375 320.244873 23220.103516 320.291473 5715.979492 320.330719 190217.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016353774 PEPMASS=349.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353774 SCANS=10747 50.260269 2458.7229 53.228901 2474.72876 68.656357 2389.962402 82.065826 4099.007812 91.94001 2612.053955 92.554176 6624.311523 98.060081 8277.825195 115.054207 6443.52002 116.070602 7128.023926 117.05706 4174.948242 117.070297 4528.442871 118.06514 51450.914062 126.05481 10064.295898 128.07045 24087.794922 130.065109 39181.0625 132.080658 331142.65625 132.088501 5489.0625 141.761536 3008.685791 142.064835 15047.858398 143.072708 11942.492188 144.044174 23482.5 144.064713 5572.690918 144.067795 3937.772461 144.080597 143912.890625 144.092316 3721.362793 146.059814 876671.25 150.127823 8691.885742 154.049347 43010.902344 156.065216 3340.920654 156.0784 2720.524658 158.059372 4279.914551 158.083694 64114.042969 158.096313 4943.074219 159.09169 2897.48291 160.075119 18825.777344 162.075638 24833.371094 169.497772 2942.725586 170.059692 54337.476562 170.096817 4254.182617 172.060226 72893.210938 172.073639 2898.491211 174.053848 4205.550781 174.075485 8696.186523 180.081711 6180.910645 184.059616 4211.71875 184.111786 3758.298828 186.054581 3327.134766 188.035202 19240.355469 188.042206 13474.823242 188.070312 2510992.5 188.098328 14408.285156 188.105743 17504.072266 188.115143 6874.380371 200.055298 11888.695312 202.086838 3403.983887 212.106369 4317.084473 218.065369 28649.587891 226.084244 4995.603516 230.117523 17343.318359 239.117722 11685.974609 256.0979 5800.571289 257.127686 11958.383789 267.111908 5860.939941 285.123138 33116.296875 286.106293 31677.40625 303.097137 4668.772461 303.133331 257179.421875 303.168488 6829.51709 349.138702 224985.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016353775 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353775 SCANS=10748 50.942791 1928.518188 72.311783 2386.353027 72.449341 1972.826294 92.549637 6749.831055 97.87738 2263.702393 118.065178 8565.504883 128.070786 2508.846436 130.064804 14276.932617 132.080597 46920.066406 144.044724 3427.480713 144.080566 29754.287109 146.059799 115103.789062 146.069183 1668.502686 154.048981 6972.987305 158.059525 3572.004395 158.083466 8404.834961 160.075348 2825.662598 162.075394 4076.478516 170.059814 7279.712891 172.059799 7306.697754 188.070282 329811.25 218.065063 4361.874023 218.165131 5109.584961 285.124176 3666.420166 286.105316 2930.782959 303.133636 28344.880859 349.139496 30113.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016353776 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353776 SCANS=10749 53.089802 1890.643921 93.545433 2109.575928 95.820282 1938.658325 98.060417 2572.50708 103.875717 2397.286377 110.448509 2101.820312 118.065117 15602.939453 124.937477 5913.154297 126.055634 2903.89917 128.070374 5862.213379 130.065292 15817.445312 132.080688 88665.914062 142.065399 3407.90625 143.072586 2908.762207 144.044403 4007.614746 144.080566 49893.0625 146.059814 255276.296875 154.049423 10403.999023 158.05983 4042.521729 158.083282 17976.304688 160.075546 6092.94873 162.075424 8280.439453 164.929764 15305.71875 170.059769 16911.941406 172.060287 20218.285156 174.075455 3142.507568 180.080307 2673.171143 185.990265 7796.185059 188.036377 4089.528564 188.070297 761376.3125 199.149231 2421.730957 200.055054 2842.329102 207.972076 21009.421875 218.065582 9461.972656 218.164536 2895.786865 230.116364 6525.850098 239.118423 2885.584717 256.09845 7792.880371 267.211639 2437.870361 269.928497 2769.266602 285.123199 10638.583008 286.106171 7940.229492 287.938477 8665.442383 303.133179 75575.132812 349.138153 74112.078125 349.227661 4294.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016353777 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353777 SCANS=10750 55.05492 2138.148438 81.260986 2364.417969 82.065422 2768.556396 83.711014 2191.087891 92.552261 5173.927734 118.065086 18746.150391 124.937691 14801.143555 128.070251 9387.955078 130.06514 14549.574219 132.080658 123112.0 142.064423 4297.821289 142.947998 2369.643066 144.043915 4033.472656 144.080612 55977.550781 146.059814 311152.46875 146.069138 4572.122559 154.049667 14864.964844 158.059525 6405.900391 158.083694 11688.151367 160.075211 6733.805176 162.07547 7684.70459 164.929764 51557.851562 167.979218 9351.357422 170.060226 20446.960938 172.060059 26981.845703 184.059189 2921.103027 185.990128 26666.765625 188.070328 823329.5625 200.054993 2881.730957 207.971848 77580.867188 213.138306 4075.362549 218.065399 11858.766602 218.164597 6882.814941 230.117218 5395.210938 239.116516 3482.759521 256.100006 5000.044434 260.137024 2676.885742 261.123016 3116.484619 269.927429 8637.274414 285.122589 11858.140625 286.107056 5155.832031 287.937836 28788.410156 303.133179 47971.972656 348.991516 3941.570801 349.138672 87370.601562 349.224182 7538.773926 349.260681 2510.067871 END IONS BEGIN IONS TITLE=CCMSLIB00016353778 PEPMASS=371.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353778 SCANS=10751 60.468529 1905.155518 70.953934 2079.804688 73.936409 2138.776611 92.550179 5449.825684 124.383743 2180.184814 146.059784 4100.619629 152.067795 3968.533447 164.930008 3434.987549 166.047363 27642.144531 182.057419 116879.0625 182.070984 2662.662109 184.057922 48222.472656 188.070343 9383.245117 189.074066 8437.371094 190.076187 7247.297852 196.057953 24162.3125 207.971909 22846.744141 210.052185 128092.390625 212.74501 2533.800781 227.078949 28096.695312 240.047928 22416.128906 263.115051 6090.293945 281.125702 6973.66748 307.105103 5439.814941 309.920471 8157.847656 325.114624 12616.294922 353.10965 11826.21582 359.463409 2533.094482 371.120514 472340.84375 392.096893 2393.919678 END IONS BEGIN IONS TITLE=CCMSLIB00016353779 PEPMASS=355.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1O INCHI=InChI=1S/C20H22N2O4/c1-26-19-10-13(6-7-18(19)23)8-9-21-17(20(24)25)11-14-12-22-16-5-3-2-4-15(14)16/h2-7,10,12,17,21-23H,8-9,11H2,1H3,(H,24,25) INCHIAUX=LRILTQDDBAFDOX-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353779 SCANS=10752 52.857281 99872.109375 63.163509 121216.742188 63.33741 97447.390625 65.874428 112776.617188 66.292473 98492.460938 68.914452 107933.9375 70.181664 109258.78125 80.767418 127214.601562 91.054703 1955149.875 92.547653 232584.765625 92.553848 435473.5 95.049721 850742.75 113.040649 112018.992188 115.054482 214128.984375 117.057327 297424.59375 118.065262 1887504.625 119.049339 3340322.0 123.080147 368739.71875 123.204987 127063.804688 125.599007 121437.914062 130.06514 193641.5625 132.06073 238430.625 132.080719 51923068.0 136.052048 449980.78125 137.059525 505839.3125 142.065079 348895.6875 143.073395 240797.78125 144.044434 170668.828125 144.080704 4399739.5 146.059875 22114078.0 151.049774 428385.0625 151.05571 356555.03125 151.07518 69950160.0 151.100235 460039.4375 152.070541 297228.625 159.091324 308893.8125 160.0755 287704.03125 163.062607 487138.9375 168.101608 1397842.125 170.05954 1211116.75 177.054245 463375.25 178.085999 38520648.0 180.101074 687950.4375 188.035278 429625.6875 188.070358 61285408.0 188.105286 386092.09375 188.115494 175116.375 195.064697 610250.5 205.097015 907419.4375 224.09137 18520896.0 309.159058 1900471.0 355.16449 30669790.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353780 PEPMASS=408.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H21N3O5/c26-14-5-6-18-16(9-14)13(11-24-18)8-20(22(29)30)25-19(21(27)28)7-12-10-23-17-4-2-1-3-15(12)17/h1-6,9-11,19-20,23-26H,7-8H2,(H,27,28)(H,29,30)/t19?,20-/m0/s1 INCHIAUX=LQMMIJAXKPYCCG-ANYOKISRSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353780 SCANS=10753 61.71101 1921.819336 65.364113 2074.389404 65.370506 2382.440186 92.549057 5029.732422 92.554192 4488.11084 109.02858 7160.961914 132.0802 5433.100586 134.059204 2627.708496 144.044693 2928.712158 144.080414 3258.098145 145.07605 7836.709473 146.059921 27561.197266 148.0755 3879.01123 149.562134 2578.138184 152.687149 2394.927002 158.059509 6000.733398 159.063293 3877.188477 160.075592 7467.725098 161.070496 11795.248047 162.054718 26837.130859 169.050705 2474.512207 186.055359 2395.26123 188.070358 64342.597656 197.984222 13029.594727 202.867706 2679.19873 204.065231 90182.140625 205.068741 3145.150146 215.994766 15312.083984 227.993134 3193.79541 231.076843 6559.959473 233.090363 3325.766357 295.99707 2771.411133 313.971252 2667.275391 339.040436 6487.115723 362.149139 3638.164551 367.036713 20444.626953 385.048065 15093.075195 408.155151 8754.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016353781 PEPMASS=408.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H21N3O5/c26-14-5-6-18-16(9-14)13(11-24-18)8-20(22(29)30)25-19(21(27)28)7-12-10-23-17-4-2-1-3-15(12)17/h1-6,9-11,19-20,23-26H,7-8H2,(H,27,28)(H,29,30)/t19?,20-/m0/s1 INCHIAUX=LQMMIJAXKPYCCG-ANYOKISRSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353781 SCANS=10754 57.306561 2584.202393 57.333549 2352.565674 66.279549 2135.050537 68.804817 2413.131104 73.462898 2260.343506 79.420578 2480.930176 92.552811 15030.107422 95.006279 2589.794922 109.028381 7948.486816 118.065163 9252.188477 130.064972 9295.680664 132.080612 42393.914062 134.059723 16500.490234 137.578278 2600.165283 144.080429 29094.703125 145.075775 40146.128906 146.059814 170997.125 148.075455 54418.246094 158.060089 10047.266602 160.075363 52200.164062 161.070724 70090.351562 161.08432 3473.008545 162.054611 193954.625 169.048691 3504.90625 170.059387 15330.060547 175.08609 3219.251953 185.071198 5936.470703 186.054581 22153.599609 188.070297 503625.0 204.065201 668271.0625 205.096283 8108.738281 215.080933 24877.722656 217.097198 9856.736328 221.092422 12621.018555 229.09639 6145.054199 231.076065 34533.964844 233.090897 11908.192383 245.091217 5037.87207 247.401199 2935.463867 277.080566 5496.018555 294.966461 2821.8396 362.150269 19742.857422 408.105957 3193.904053 408.154755 61352.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016353782 PEPMASS=408.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H21N3O5/c26-14-5-6-18-16(9-14)13(11-24-18)8-20(22(29)30)25-19(21(27)28)7-12-10-23-17-4-2-1-3-15(12)17/h1-6,9-11,19-20,23-26H,7-8H2,(H,27,28)(H,29,30)/t19?,20-/m0/s1 INCHIAUX=LQMMIJAXKPYCCG-ANYOKISRSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353782 SCANS=10755 56.85387 2656.243408 62.844662 3149.350098 92.550423 11690.097656 111.152344 2822.225098 115.054169 7755.115234 117.069878 2845.837891 118.065277 23162.166016 130.064911 26930.152344 132.080551 81681.632812 134.059692 36871.5625 142.064697 7605.043457 143.073074 3381.837646 144.043533 7741.138184 144.080475 73955.507812 145.075836 85327.117188 146.059769 395703.09375 146.069458 5861.300781 148.075363 106726.539062 156.080322 4801.319336 158.059677 40900.121094 158.082458 4320.435059 159.062637 14606.462891 159.091049 7538.370117 160.039169 7373.471191 160.075394 123701.375 160.088654 6371.04248 161.070496 155521.421875 162.05455 439648.75 169.075516 6443.847168 170.059616 32353.419922 172.074936 5546.033203 174.054489 5780.019043 175.057724 5211.173828 175.086105 6414.621094 176.071152 4401.067871 185.071259 4868.002441 186.054535 49345.671875 188.070236 1150016.0 188.105316 9098.943359 195.121964 4594.28418 200.070572 3491.451172 202.050049 8141.30127 204.024979 11130.911133 204.049911 18094.742188 204.065109 1609229.25 205.068924 13532.488281 205.096558 18450.587891 215.081039 65540.226562 217.09642 27960.523438 220.067032 12318.280273 221.070816 5623.664062 221.090988 26341.240234 229.095428 15638.486328 231.075867 78261.125 233.090942 27640.810547 245.091812 13904.273438 261.087585 4158.919434 277.080048 14827.292969 299.118256 5086.54834 314.100616 9402.202148 345.12326 8486.882812 362.1492 57391.976562 408.155853 136360.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016353783 PEPMASS=408.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H21N3O5/c26-14-5-6-18-16(9-14)13(11-24-18)8-20(22(29)30)25-19(21(27)28)7-12-10-23-17-4-2-1-3-15(12)17/h1-6,9-11,19-20,23-26H,7-8H2,(H,27,28)(H,29,30)/t19?,20-/m0/s1 INCHIAUX=LQMMIJAXKPYCCG-ANYOKISRSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353783 SCANS=10756 53.247189 1970.151855 92.549309 5681.038574 96.069061 2554.567627 100.648781 2313.211914 106.304581 2447.188477 108.577164 2326.240234 109.02877 2965.041992 116.271339 2576.390869 118.065277 14986.874023 130.064804 15583.359375 132.080673 49846.136719 134.060043 18946.800781 142.064819 5324.783691 144.045258 3272.172607 144.080475 35477.441406 145.075821 46847.804688 146.059784 177872.09375 148.075424 85481.023438 152.572861 2623.942627 158.059784 32953.726562 159.063553 14774.819336 160.075302 56013.855469 161.070587 106180.5625 162.044373 3795.139648 162.054596 198605.09375 170.059494 16049.875977 174.054886 3408.206299 175.05867 4487.574219 175.085037 3299.727051 185.071381 4056.72998 186.054642 25892.453125 188.070236 538404.6875 195.121902 3237.911621 201.073654 3537.745605 202.049438 4992.294922 203.052094 4511.195312 204.065109 762758.125 205.069458 19062.716797 205.096588 6881.174805 215.0811 16986.888672 217.097183 16348.544922 221.091522 9797.624023 229.096878 3931.56543 231.07637 24208.746094 233.014053 3061.482422 233.090607 18057.607422 245.091553 5842.819824 261.086487 4611.604492 277.08075 10841.605469 314.101044 4116.389648 362.148071 12183.40332 408.154388 75471.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016353784 PEPMASS=430.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H21N3O5/c26-14-5-6-18-16(9-14)13(11-24-18)8-20(22(29)30)25-19(21(27)28)7-12-10-23-17-4-2-1-3-15(12)17/h1-6,9-11,19-20,23-26H,7-8H2,(H,27,28)(H,29,30)/t19?,20-/m0/s1 INCHIAUX=LQMMIJAXKPYCCG-ANYOKISRSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353784 SCANS=10757 50.076241 3107.384033 51.065868 2032.215332 54.745701 2275.168457 72.14225 2213.437012 78.793877 2098.684082 87.36924 2221.763916 90.780327 2528.709229 90.977219 3073.69873 92.54789 5432.94043 92.55423 7942.579102 96.005836 10730.170898 101.464996 2662.425537 104.391853 2418.912354 111.181442 2397.654297 127.9832 2421.808105 142.128967 2626.215576 182.057587 34047.242188 198.052353 20780.951172 210.052597 25459.501953 221.068665 5369.937988 226.046951 28517.960938 226.951782 3595.374756 227.05751 3059.437988 227.077667 13072.428711 237.062302 15837.624023 243.07309 33327.511719 255.073212 7731.271484 299.062622 17535.726562 340.14151 4712.397461 357.091034 2539.907959 384.127472 2744.64209 430.136932 134299.46875 430.182526 4003.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016353785 PEPMASS=430.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C22H21N3O5/c26-14-5-6-18-16(9-14)13(11-24-18)8-20(22(29)30)25-19(21(27)28)7-12-10-23-17-4-2-1-3-15(12)17/h1-6,9-11,19-20,23-26H,7-8H2,(H,27,28)(H,29,30)/t19?,20-/m0/s1 INCHIAUX=LQMMIJAXKPYCCG-ANYOKISRSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353785 SCANS=10758 54.10265 1720.710693 67.706596 2287.549316 82.411972 3129.447998 92.552322 3036.251221 96.005676 5587.058105 158.963547 3360.094971 182.05719 19906.150391 198.052414 15002.043945 210.051987 16990.253906 215.259933 2395.027588 221.067932 4807.597656 226.047012 15495.836914 227.07843 8307.161133 237.063675 3995.775879 241.258347 2632.348633 243.073669 16938.566406 255.073715 4742.402344 283.068329 3198.648193 285.331818 2499.066895 299.06311 3553.388916 340.141998 5242.345703 403.157135 2633.573486 430.077332 4490.818848 430.136597 94508.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016353786 PEPMASS=319.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H22N2O4/c20-16(21)8-2-1-5-9-18-15(17(22)23)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,11,15,18-19H,1-2,5,8-10H2,(H,20,21)(H,22,23) INCHIAUX=ULQWKWMCJYRNDK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353786 SCANS=10759 55.05529 18256.84375 69.070587 91749.632812 81.030663 18978.75 85.474319 19049.017578 88.03981 26749.205078 89.252838 22767.75 91.054863 42468.609375 92.549438 81616.203125 96.081161 80927.929688 97.065071 23855.341797 114.091553 331957.46875 115.05439 44669.558594 115.075531 115703.71875 117.057541 92389.109375 118.065117 392423.15625 124.075653 144887.078125 130.065247 94781.609375 132.060211 84725.492188 132.080658 14303013.0 132.101334 1325834.5 132.117401 27876.220703 142.064438 67313.53125 142.066467 62727.382812 142.08606 4974203.0 143.072845 43796.992188 144.04451 50412.609375 144.080582 1112379.375 144.09201 43996.46875 146.059784 6298309.0 146.70668 22933.115234 152.070557 170464.890625 154.085861 62797.539062 159.091431 23875.058594 160.075378 66584.007812 160.096344 52515.070312 170.060104 363829.375 170.080811 5198557.0 188.035156 146612.359375 188.043137 76130.875 188.070419 17589168.0 188.091156 5323242.5 188.105225 149127.46875 190.125504 22848.763672 218.559113 24740.677734 255.1483 149035.1875 273.159149 859958.0 319.086426 71637.640625 319.164459 9167974.0 319.241486 71961.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016353787 PEPMASS=341.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H22N2O4/c20-16(21)8-2-1-5-9-18-15(17(22)23)10-12-11-19-14-7-4-3-6-13(12)14/h3-4,6-7,11,15,18-19H,1-2,5,8-10H2,(H,20,21)(H,22,23) INCHIAUX=ULQWKWMCJYRNDK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353787 SCANS=10760 59.48399 2652.043701 61.052761 2690.720215 65.283524 4942.175293 74.024307 5890.18457 84.196991 3088.667725 86.096497 3225.381836 91.054657 23135.21875 92.547752 5405.891113 92.554024 10612.605469 94.412102 3415.484619 103.054581 6182.527832 104.050201 4420.882324 105.070137 11570.615234 106.065552 9684.397461 115.046181 7749.072266 115.054352 172615.703125 117.057617 10726.5625 117.069809 15893.689453 118.065086 39704.292969 119.072456 15584.506836 120.080856 126637.796875 121.064751 4586.730469 128.107224 6000.311035 129.06955 4017.456543 130.065033 806867.375 131.07283 11316.447266 132.080643 114071.03125 133.064545 10329.043945 136.075943 4000.760254 140.048935 5412.919434 142.065262 14758.962891 143.0728 39064.636719 144.080612 584143.75 145.088608 8805.411133 145.133469 44900.4375 146.060577 15509.972656 148.075302 26813.621094 154.06572 3439.946533 156.067978 28263.207031 156.080658 35786.480469 157.075821 1147419.0 157.102264 4570.588867 158.060486 24415.388672 158.083694 104193.984375 158.096252 38126.402344 159.09169 8507.807617 160.075516 22731.947266 162.091187 53029.429688 166.065048 4573.660645 168.080292 5303.592285 169.075745 734612.25 170.083542 268264.5 173.106735 3966.950928 175.086533 6135.908203 178.086288 27052.070312 183.091721 34415.640625 186.054733 3653.550293 188.07048 16779.71875 190.085709 9617.694336 194.095978 16456.375 204.064392 5113.75293 205.100021 3501.412598 206.080215 12852.110352 206.096313 15706.404297 210.074768 3788.217529 213.066101 4635.395508 215.085785 15223.178711 216.092453 3553.772217 217.086914 28426.701172 218.0961 17301.519531 219.103378 3418.770752 220.111465 37356.878906 230.095856 32946.542969 231.104614 5631.73291 232.111664 1462763.375 234.127655 29070.570312 236.107605 3700.861328 242.095688 5716.317871 243.104034 10125.62793 244.111588 631107.6875 246.114685 4895.116699 259.121735 22956.404297 260.107361 5243.527344 261.081512 17050.140625 261.138153 2293925.25 261.19632 16394.0 263.753754 3780.919189 277.133026 63795.4375 279.085358 6977.171387 279.148712 1033477.375 295.142731 6182.570801 305.128998 7502.149414 323.138214 68170.742188 341.148163 32406.865234 END IONS BEGIN IONS TITLE=CCMSLIB00016353788 PEPMASS=376.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-12(23)22-16(18(24)25)8-4-5-9-20-17(19(26)27)10-13-11-21-15-7-3-2-6-14(13)15/h2-3,6-7,11,16-17,20-21H,4-5,8-10H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17?/m0/s1 INCHIAUX=WARSUAMBTXEYBJ-BHWOMJMDSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353788 SCANS=10761 52.159401 4872.362793 57.377071 5508.942871 65.039574 9107.677734 69.853302 5656.363281 74.627274 6825.208984 79.036568 6164.811523 79.054848 9692.821289 85.512878 5453.090332 91.054657 59431.703125 92.552277 7042.250488 95.049477 27609.642578 106.065529 9702.69043 119.049309 93206.460938 123.080582 9873.367188 134.038574 27937.523438 134.059891 4060221.75 134.08075 23708.419922 134.086777 11085.34082 136.051865 14509.084961 137.059326 17671.794922 151.049805 37954.542969 151.054916 18173.650391 151.075134 5346772.0 151.100525 34246.847656 151.114731 8731.046875 168.101608 1209966.375 209.091766 280039.625 249.573914 6549.625488 312.158783 6874.811035 346.032227 6204.890137 END IONS BEGIN IONS TITLE=CCMSLIB00016353789 PEPMASS=376.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-12(23)22-16(18(24)25)8-4-5-9-20-17(19(26)27)10-13-11-21-15-7-3-2-6-14(13)15/h2-3,6-7,11,16-17,20-21H,4-5,8-10H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17?/m0/s1 INCHIAUX=WARSUAMBTXEYBJ-BHWOMJMDSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:935 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353789 SCANS=10762 51.275551 5252.504883 54.694649 5246.077637 65.039291 8919.336914 70.279671 5977.327637 79.054848 10575.319336 91.054527 79280.210938 92.550659 28879.832031 95.049797 33451.152344 106.065193 11240.24707 119.049187 141560.515625 123.080276 10755.290039 134.059891 4669025.5 134.080933 32755.708984 134.086685 9812.224609 136.05162 23781.794922 137.059265 21190.982422 147.609528 7483.319336 151.042358 15427.001953 151.049698 43857.355469 151.05571 20937.875 151.075134 6321433.0 151.100403 43782.277344 151.107437 14853.058594 168.101608 1415392.625 171.544495 6670.805664 179.549957 7140.271973 204.258102 7091.791992 209.071579 14461.325195 209.091705 322145.125 209.107208 6410.161621 END IONS BEGIN IONS TITLE=CCMSLIB00016353790 PEPMASS=376.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-12(23)22-16(18(24)25)8-4-5-9-20-17(19(26)27)10-13-11-21-15-7-3-2-6-14(13)15/h2-3,6-7,11,16-17,20-21H,4-5,8-10H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17?/m0/s1 INCHIAUX=WARSUAMBTXEYBJ-BHWOMJMDSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353790 SCANS=10763 59.449699 2912.229248 60.611141 2384.028076 62.982349 4808.394531 70.065628 3924.900635 70.940643 2737.98999 75.774544 2486.578369 80.758682 2507.11084 84.081329 55563.738281 85.064713 2758.789795 90.976852 13127.379883 91.054512 3718.625732 92.551826 11494.063477 96.081131 30436.478516 96.216667 2618.068359 98.096916 16688.746094 102.990837 3130.5354 104.992279 12940.036133 112.075188 5954.860352 113.107582 33278.285156 118.065277 21048.164062 118.97171 18503.429688 126.091431 17683.5 128.060776 2890.812988 128.070496 103267.9375 128.08017 4703.661621 129.102142 65788.28125 130.065002 5086.759766 130.086121 25876.519531 132.080643 340839.90625 132.088821 3311.143799 137.107239 18676.734375 138.091476 20983.330078 139.122223 2970.4729 140.059174 4455.324219 140.070312 116672.476562 142.064758 4168.34082 142.076935 3294.503662 142.086166 35018.453125 144.070282 4251.126465 144.080582 59283.523438 146.05983 269107.875 146.069595 4367.59668 147.112503 8120.664551 151.074692 14283.235352 153.102112 13501.663086 155.117584 238620.515625 155.127518 2222.501465 157.096619 15127.637695 158.083374 6222.27002 158.963837 10961.720703 159.091705 5519.384277 159.111847 14364.428711 160.075546 5635.675293 168.065887 7357.16748 170.059998 16580.027344 170.080612 7925.995605 171.112 13799.529297 172.096344 18860.152344 172.979477 15307.792969 181.09671 8822.458008 182.080719 7841.838867 183.113693 4184.760742 184.096344 6167.222656 185.091736 3295.461426 186.075974 12802.330078 188.070267 667785.5625 189.123062 335427.6875 199.10762 26778.400391 201.123245 22275.761719 203.102325 44980.484375 211.106857 4275.499512 225.137878 43319.722656 227.10228 53800.46875 240.966278 6897.404785 243.1483 3486.161377 245.112656 464385.1875 250.044388 73349.609375 251.047485 6624.210938 279.111938 3092.603271 288.168976 17136.15625 312.169556 6286.638184 330.180359 355615.03125 334.174805 8278.177734 376.186035 652287.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353791 PEPMASS=398.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C19H25N3O5/c1-12(23)22-16(18(24)25)8-4-5-9-20-17(19(26)27)10-13-11-21-15-7-3-2-6-14(13)15/h2-3,6-7,11,16-17,20-21H,4-5,8-10H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t16-,17?/m0/s1 INCHIAUX=WARSUAMBTXEYBJ-BHWOMJMDSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353791 SCANS=10764 50.562511 2294.838867 62.81469 2403.949463 66.476387 2628.171631 69.340538 2518.156738 71.982773 3370.881592 85.018723 8286.646484 86.015007 5710.233887 90.97699 7763.145508 92.553726 6837.422852 96.961128 2839.346924 99.540237 2878.931641 109.076027 14220.629883 113.107491 5412.546387 120.043907 4243.255371 124.08683 3124.133545 130.06488 48719.792969 134.032211 6020.705566 135.089249 12043.745117 141.482864 2633.003174 150.052582 4771.161133 151.083908 126227.734375 152.068069 5501.900879 153.065353 8915.765625 155.446487 2907.063721 157.075516 5706.318359 158.963455 6563.480469 163.083755 66316.851562 164.067261 5945.835449 168.113449 4883.656738 170.091797 16700.943359 173.107162 3591.999268 178.049667 9087.006836 180.112747 7899.582031 182.057358 168906.09375 192.0625 8387.740234 193.094421 8364.40625 194.022156 13864.205078 194.0784 6840.624512 195.086731 4973.76416 210.052078 153742.59375 210.083527 4410.919922 211.104874 626140.5625 212.102951 16319.800781 222.644989 2754.903564 223.104828 386543.0625 224.102402 25131.929688 226.950424 4302.27002 229.097305 4066.300293 237.121521 3274.281494 241.128738 27878.722656 248.027802 4429.812012 249.135254 17141.726562 253.128937 37469.824219 261.122711 3312.317139 262.007324 3147.865967 264.146118 4176.473145 267.068787 5431.22998 267.095123 128405.375 268.1026 10288.517578 270.010651 6599.35498 277.096252 4032.470947 293.125366 9903.863281 294.156921 5805.283203 323.101501 56732.59375 338.148376 2875.355469 352.162994 17777.433594 354.177826 4788.27832 356.154694 4815.823242 360.131561 3515.530518 380.170593 59652.425781 398.060822 4257.23877 398.16806 945901.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353792 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H22N2O2/c1-14(11-15-7-3-2-4-8-15)22-19(20(23)24)12-16-13-21-18-10-6-5-9-17(16)18/h2-10,13-14,19,21-22H,11-12H2,1H3,(H,23,24) INCHIAUX=VFMGZHUNBIDJOF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353792 SCANS=10765 59.411091 2587.072266 60.190849 2648.392822 76.430748 3023.945801 84.044937 5076.201172 91.054588 27042.705078 102.055443 9468.112305 105.070107 42192.714844 106.065407 4724.540039 115.054657 7034.916992 117.057693 8002.415039 117.070099 28327.759766 118.06514 14630.701172 119.085823 31507.671875 120.080933 23044.869141 129.069534 3699.033936 130.064728 31163.585938 130.072159 2989.98291 132.044327 3243.841553 132.080643 421192.71875 134.096237 63125.851562 140.867447 3699.52002 143.072678 15148.083008 143.083237 4403.216309 144.050369 9739.803711 144.056915 26802.808594 144.061951 19416.001953 144.080582 3608197.75 144.099518 21475.296875 144.103989 24757.457031 144.117401 4840.548828 144.131271 5214.829102 145.084167 7882.641113 146.059677 5524.473633 146.096298 22337.070312 148.075684 9693.804688 148.111847 99407.703125 150.091156 10842.226562 151.075912 5704.908691 154.065536 4037.973877 156.08107 8318.755859 158.096375 5439.986328 160.075409 36514.367188 162.091415 7595.600586 163.075302 13852.876953 164.106628 24213.654297 171.091339 5728.984863 172.076141 3538.840088 172.099503 25956.166016 174.090851 7101.06543 176.106689 86550.335938 176.12146 6975.033203 178.086212 16583.984375 180.101349 22020.654297 188.070709 4668.928711 190.085892 8364.581055 191.090958 3990.223389 192.085464 6249.441406 192.101685 119698.234375 193.104904 10771.772461 202.085907 27716.015625 205.087479 5427.729004 206.096756 3984.774414 219.105301 12057.216797 220.111603 365493.15625 222.111572 3742.704346 234.127197 806403.75 234.146469 11461.998047 245.106628 4702.809082 246.103836 6020.14209 246.127289 101169.976562 247.122559 11095.80957 248.474319 3578.394775 251.115646 5723.272461 263.153961 335636.3125 263.194214 5666.42041 273.100983 3952.878418 273.138519 8223.926758 290.139709 8025.839844 290.979706 3365.287109 291.110962 4182.177246 291.147552 7901.554688 305.127563 9670.583008 305.163239 11596.712891 306.171265 10764.305664 323.136444 46110.667969 323.172943 226332.28125 343.36261 3228.485352 345.751984 3241.864014 END IONS BEGIN IONS TITLE=CCMSLIB00016353793 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H22N2O2/c1-14(11-15-7-3-2-4-8-15)22-19(20(23)24)12-16-13-21-18-10-6-5-9-17(16)18/h2-10,13-14,19,21-22H,11-12H2,1H3,(H,23,24) INCHIAUX=VFMGZHUNBIDJOF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353793 SCANS=10766 55.0793 3012.211426 72.081062 4367.17041 72.856377 3145.297119 74.02446 2840.407959 77.99881 2712.425537 84.044983 4507.550293 84.080971 3348.077393 86.096931 27594.257812 87.100403 8368.362305 91.054672 498966.875 92.057953 24817.523438 92.549332 13883.469727 98.097069 5567.223633 103.149834 3461.263184 105.070129 3534.015137 116.064232 2918.077148 116.07074 164530.8125 117.057404 6100.236816 117.070503 5121.580078 118.065163 34915.855469 119.085609 701865.875 120.044006 4254.492676 120.080681 16600.123047 120.088783 87308.84375 126.091057 7833.174316 128.070007 3178.034668 128.106888 54757.742188 129.102936 3245.642822 129.110382 36245.214844 130.065247 12056.411133 132.060074 4838.812012 132.080673 844713.6875 136.111847 204864.625 137.115463 99571.445312 142.065796 6557.271484 143.072464 5072.453613 144.044312 8469.066406 144.080643 86009.359375 144.101318 22276.019531 145.133347 88017.617188 146.059814 507050.5 146.087494 4671.695801 146.096191 308800.78125 146.136978 51648.214844 150.127686 5440.700684 151.074936 4428.625977 151.130554 4124.110352 158.059555 3964.359131 159.091873 19182.525391 160.075409 10846.146484 169.133713 10139.455078 170.059937 29981.525391 170.136688 9086.94043 178.085266 4093.42334 180.101334 23972.365234 187.143875 274902.4375 188.035141 11871.897461 188.043716 6556.785645 188.057816 29889.632812 188.070328 1448804.875 188.147308 250792.4375 192.101562 781139.5625 205.096924 18959.755859 215.094986 3484.760986 245.376556 3761.203857 246.127594 9946.431641 250.157928 3992.430176 263.138672 33066.539062 264.138794 7083.4375 277.169678 49528.15625 279.1698 9301.101562 306.148743 53845.796875 323.17511 633635.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353794 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H22N2O2/c1-14(11-15-7-3-2-4-8-15)22-19(20(23)24)12-16-13-21-18-10-6-5-9-17(16)18/h2-10,13-14,19,21-22H,11-12H2,1H3,(H,23,24) INCHIAUX=VFMGZHUNBIDJOF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353794 SCANS=10767 64.411087 2204.437256 66.629433 1840.627808 72.081291 2839.774414 84.218224 2453.50293 91.05468 187695.515625 91.059486 2283.028809 92.552094 16690.451172 98.060516 2621.514648 111.109093 11052.835938 116.070671 32028.318359 118.065437 17162.505859 119.085587 253885.484375 120.080887 18070.191406 129.155426 3539.640137 130.064835 6826.097168 132.080658 347030.0625 132.08847 5409.777832 136.111755 38242.507812 144.08049 36719.636719 145.071915 4422.329102 146.059814 222556.40625 146.096191 133697.328125 146.108139 4576.674316 151.075058 27394.533203 154.151123 3517.544189 156.166336 16169.853516 158.059006 3761.829102 159.091354 6741.856445 160.07547 3976.792725 168.101456 4160.97168 170.059845 14524.823242 172.038147 5663.975098 178.085724 26936.671875 180.10144 14943.0625 188.070312 618924.3125 192.101578 309497.40625 203.117737 8069.874023 205.096893 7275.507324 246.127426 3302.184082 247.144577 3839.876953 248.147217 36058.890625 250.004166 2379.42334 262.117767 2872.050537 263.13739 10338.623047 277.139557 4145.625977 277.169037 22962.769531 278.116516 3590.180908 305.126282 6689.436523 306.147705 27714.619141 323.138123 16324.223633 323.174652 248213.625 323.207214 4344.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016353795 PEPMASS=323.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H22N2O2/c1-14(11-15-7-3-2-4-8-15)22-19(20(23)24)12-16-13-21-18-10-6-5-9-17(16)18/h2-10,13-14,19,21-22H,11-12H2,1H3,(H,23,24) INCHIAUX=VFMGZHUNBIDJOF-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353795 SCANS=10768 51.75491 1972.452515 54.766689 2287.385254 56.050259 2472.106689 65.313438 2096.47998 74.024277 2492.36499 87.50798 2395.305908 88.3358 2498.487305 91.054672 183796.84375 91.059219 1867.09082 91.063118 3605.355469 91.800087 2639.910156 92.550987 14716.65332 98.060181 9938.291992 98.268257 2603.551758 102.525871 2904.718506 111.109093 3830.931641 115.053993 2461.537842 116.070709 96501.875 118.065117 14917.114258 119.076622 6038.380859 119.085587 261559.015625 120.080856 35558.4375 130.065125 6403.48291 132.080643 374533.125 136.111755 37987.078125 136.120987 4161.288574 143.072586 2708.935303 144.080597 40997.355469 146.05983 219543.546875 146.087234 2857.679688 146.096161 131592.3125 146.10791 5038.672852 148.393021 2810.2771 151.075211 11391.276367 156.166306 4521.973633 158.389389 2506.594971 159.091553 10213.630859 163.075745 3123.716797 170.060471 13146.735352 172.038925 12913.630859 178.086075 5610.288086 180.101715 37981.609375 188.070282 647038.5 190.049423 6036.394531 192.08844 6847.462891 192.101547 345886.0625 203.117737 33350.253906 205.097321 7180.960938 237.798737 2612.576904 246.12677 5220.988281 247.143723 72382.0625 248.146851 421949.9375 263.138367 47138.28125 264.137329 2665.360596 277.170074 18523.121094 299.898651 2498.704102 306.148743 29502.5 323.175079 258097.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016353796 PEPMASS=428.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C21H25N5O5/c1-26-12-22-11-14(26)9-18(21(30)31)25-19(27)6-7-23-17(20(28)29)8-13-10-24-16-5-3-2-4-15(13)16/h2-5,10-12,17-18,23-24H,6-9H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t17?,18-/m0/s1 INCHIAUX=BCNFTHCEWPULCN-ZVAWYAOSSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353796 SCANS=10769 51.796471 2048.153809 58.621059 2397.108154 58.69585 2363.780273 61.857979 2089.659424 73.190178 2123.517578 73.299538 2373.816162 76.901779 2318.66626 77.450706 2188.955322 84.308197 2372.107178 92.551117 3912.848145 95.061417 2886.373779 96.068367 3583.120361 103.449966 2915.954834 109.076248 62923.976562 110.071587 5395.063477 111.724037 2909.821045 118.065224 5030.619629 121.076241 2701.587158 122.071381 3812.445312 124.086723 18894.798828 126.102608 20088.111328 132.080688 6374.333008 138.102493 8296.432617 142.026276 20849.572266 144.030136 12419.866211 144.080551 47641.757812 145.13269 3472.620117 146.059616 31895.533203 146.137207 7243.170898 150.102844 4235.901367 152.081879 5556.708984 153.065414 24734.880859 155.16272 2906.749023 159.09111 3145.82666 162.101746 3831.560059 165.065613 3509.476074 166.097794 6326.701172 168.112869 15733.713867 170.091995 85868.851562 171.091904 13822.006836 178.467682 2815.483887 179.127655 3392.536621 180.076675 5801.916504 180.112534 22029.466797 181.107925 8404.779297 182.092712 6259.695801 188.07019 57926.40625 192.077133 2836.249023 194.091797 6194.810059 196.071304 9571.31543 197.139572 10327.424805 209.103226 3717.303711 209.139099 9043.65625 209.38652 2605.861328 210.087173 4823.516602 212.102448 61573.949219 213.101288 3948.94043 217.096725 6998.929199 224.102386 101959.257812 225.110001 5364.152832 231.111755 6469.980469 241.109802 4617.329102 241.12886 216278.734375 241.153778 6454.136719 253.128738 104402.976562 261.706818 2510.565918 297.119446 6338.53418 305.6633 2820.127441 338.195892 6251.341797 381.16568 7926.580078 382.113831 3668.157227 382.186371 195780.75 428.191986 427870.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016353797 PEPMASS=428.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C21H25N5O5/c1-26-12-22-11-14(26)9-18(21(30)31)25-19(27)6-7-23-17(20(28)29)8-13-10-24-16-5-3-2-4-15(13)16/h2-5,10-12,17-18,23-24H,6-9H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t17?,18-/m0/s1 INCHIAUX=BCNFTHCEWPULCN-ZVAWYAOSSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353797 SCANS=10770 57.61665 4235.484375 60.281582 5182.126953 65.518929 3903.801758 81.045387 5966.196777 83.061111 8605.28125 84.044853 20977.439453 90.976639 5443.827148 92.551712 5973.954102 95.060623 33311.253906 95.545067 5188.708984 96.068329 66673.296875 97.076378 47992.910156 101.071037 6210.743652 107.045898 9767.514648 107.060989 8828.675781 109.076202 847754.5 110.071564 16633.40625 112.039131 5705.204102 114.055107 8779.708984 117.069389 5489.654297 118.065247 40361.019531 121.076057 55571.511719 122.072029 5197.9375 123.091614 9275.730469 124.086853 237285.25 124.094063 4711.80957 125.070763 12311.424805 126.102501 295070.21875 126.109871 4228.526367 130.06488 29882.527344 132.080673 88281.703125 135.055252 9954.797852 136.086823 16700.267578 138.102249 112614.109375 141.646988 5100.021973 142.06488 7378.275391 143.072784 7833.105469 144.080551 669666.375 146.059769 514241.78125 148.086563 22555.308594 150.102325 96004.257812 151.085953 10739.118164 152.081589 36564.28125 153.065521 333864.5 154.074631 7917.669434 156.077637 18507.662109 158.083878 29489.876953 159.091156 25599.0625 160.075623 11728.266602 162.102264 21051.46875 164.081863 8874.791016 165.065262 41105.546875 166.097 55551.363281 168.076965 7792.226074 168.112701 238465.125 170.061386 73014.914062 170.092056 1345797.875 171.091232 246666.859375 171.105942 11705.344727 173.107162 17265.552734 174.10199 5776.683594 178.097534 17226.582031 179.128555 29282.724609 180.078262 6101.730469 180.09671 9445.78125 180.112747 299553.78125 181.120575 10382.345703 182.092056 64402.242188 184.075531 12106.90625 185.107101 30765.890625 188.070236 797072.6875 191.128601 54293.804688 192.11235 12098.449219 194.092133 154643.390625 195.124771 5728.378906 196.071335 116047.273438 197.106674 15164.558594 197.139343 177279.34375 197.153809 4273.872559 206.092072 38145.535156 207.123123 26373.318359 209.139114 101882.5625 210.086823 39396.894531 212.102524 834066.125 213.101593 50419.210938 217.096603 71355.15625 223.118393 16506.369141 224.102448 1474336.75 224.162888 5790.003906 225.109711 57018.304688 227.117233 16935.894531 229.805832 5261.909668 230.128174 20314.34375 231.111786 76656.40625 233.086685 79835.390625 234.090057 164757.171875 235.091476 13424.910156 235.117935 11350.024414 236.101929 10102.040039 240.113113 7781.261719 241.077621 18307.099609 241.089752 10007.040039 241.128876 2714692.25 241.179535 17759.914062 245.128296 18094.316406 251.113464 40204.210938 253.12883 1482329.0 253.183578 8209.150391 257.100006 7288.419434 267.144409 16019.482422 277.117371 20168.75 297.118622 90011.75 298.125336 35227.980469 299.13501 6219.01416 320.185608 6160.942383 336.180756 19533.4375 338.196564 142072.828125 364.175171 15932.431641 382.085785 14081.052734 382.186462 2332136.75 382.223969 38834.949219 382.264587 13362.630859 382.288544 17816.605469 384.200897 22675.240234 410.181061 32838.28125 428.191895 4635320.5 428.28717 36635.027344 428.311829 37436.410156 428.345367 12187.37793 429.192444 8673.189453 430.229095 6426.831543 END IONS BEGIN IONS TITLE=CCMSLIB00016353798 PEPMASS=450.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C21H25N5O5/c1-26-12-22-11-14(26)9-18(21(30)31)25-19(27)6-7-23-17(20(28)29)8-13-10-24-16-5-3-2-4-15(13)16/h2-5,10-12,17-18,23-24H,6-9H2,1H3,(H,25,27)(H,28,29)(H,30,31)/t17?,18-/m0/s1 INCHIAUX=BCNFTHCEWPULCN-ZVAWYAOSSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353798 SCANS=10771 50.019081 64426.878906 65.785881 3061.287354 76.676559 3972.678955 79.194763 2938.377686 81.070328 3571.810547 92.54911 13625.292969 92.55526 6518.76709 96.005531 16671.611328 105.042023 6339.855469 112.036537 6764.634766 112.541183 4764.342773 124.036552 14147.132812 126.812981 3693.664307 128.871628 4411.549316 146.068268 20200.435547 158.068085 4053.744873 165.039261 7436.180176 166.06134 4665.023926 168.02597 21359.751953 175.047043 21101.761719 180.739502 3519.873047 182.057281 78199.570312 192.074112 46002.054688 210.052094 61382.207031 219.120834 11308.34668 227.07843 75156.320312 231.121765 17204.085938 233.086075 22531.902344 234.084183 20109.820312 237.099045 5787.040039 239.079239 13970.739258 241.128082 8507.135742 246.084381 300960.21875 246.121704 5318.205566 247.091125 4778.133789 253.094299 31057.722656 263.110931 816032.125 275.110748 453550.90625 281.089447 9661.124023 298.115265 6934.555176 299.099487 70992.109375 319.100647 117669.226562 320.108917 14659.974609 382.114136 7135.245117 404.167603 12812.712891 406.181213 7225.32666 432.163574 10621.467773 436.703918 5753.006836 450.173676 1185256.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353799 PEPMASS=482.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O7/c1-35-25(34)21(11-15-7-3-2-4-8-15)28-23(31)19(13-22(29)30)27-20(24(32)33)12-16-14-26-18-10-6-5-9-17(16)18/h2-10,14,19-21,26-27H,11-13H2,1H3,(H,28,31)(H,29,30)(H,32,33) INCHIAUX=YPKLLPYQKIGCSI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353799 SCANS=10772 51.843239 2325.473877 65.550797 2541.669189 92.553528 11785.861328 118.065033 7924.493652 120.080727 31458.472656 121.064842 3956.744385 123.589127 2758.125244 130.064957 15530.719727 131.04953 3830.114746 132.080612 42795.007812 132.697922 2771.364746 142.064316 3264.03833 144.080383 24942.097656 146.059799 126540.0 156.080063 5154.70459 158.083786 51998.890625 158.096207 8148.044922 159.091141 16713.935547 160.076324 3383.994629 168.080658 12147.323242 169.075653 37843.75 170.059769 78350.398438 171.33815 2804.158447 172.290497 2755.0625 175.086609 3717.303223 176.071426 2957.674561 180.10144 47922.125 182.19487 3147.803467 184.075485 23801.982422 185.106659 4569.810059 188.070267 368562.71875 190.086227 4170.231445 200.070129 22422.306641 202.085953 81833.617188 205.096939 3210.916992 211.086121 10845.233398 214.086029 3561.337891 215.080994 36671.464844 228.064911 4122.966309 229.097336 13485.0 231.076752 4691.147461 231.112656 9956.402344 233.638794 2972.320557 234.126495 6438.381836 235.107132 17017.974609 239.079941 5214.951172 245.091629 8031.651855 247.106873 19062.126953 257.090912 19221.333984 258.074524 10370.175781 259.107147 3347.022461 259.333832 3204.941406 260.091431 10101.71582 275.10202 26479.441406 277.117737 7331.498047 283.08313 4646.35498 291.097015 18732.464844 295.127228 20692.296875 305.111877 52808.191406 321.15921 6793.090332 349.154083 12021.952148 351.118805 5417.052734 376.164581 3537.997314 418.175079 15568.111328 422.17041 10060.193359 436.185547 99905.867188 482.19101 34309.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016353800 PEPMASS=482.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O7/c1-35-25(34)21(11-15-7-3-2-4-8-15)28-23(31)19(13-22(29)30)27-20(24(32)33)12-16-14-26-18-10-6-5-9-17(16)18/h2-10,14,19-21,26-27H,11-13H2,1H3,(H,28,31)(H,29,30)(H,32,33) INCHIAUX=YPKLLPYQKIGCSI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353800 SCANS=10773 52.98476 2253.133301 53.284901 2590.814209 56.001369 2193.412598 63.490551 2251.803955 65.189529 2637.842529 65.878159 2263.33374 67.875061 2699.121094 68.825363 2432.080811 76.505363 2444.321045 88.040367 3235.028564 92.551201 5805.823242 93.285187 3304.960205 118.065201 6124.554199 120.080887 25975.648438 121.064774 3882.675781 130.064896 12681.124023 132.080643 30334.234375 142.026276 16964.498047 144.080582 21580.693359 146.059875 111803.0 151.075058 4866.616699 156.080841 5799.995605 158.083939 35624.777344 158.096054 6409.175781 158.480423 2495.894775 159.091751 13240.254883 161.187988 2783.118652 163.076233 2836.004883 168.080673 7000.196289 168.101562 3564.140625 169.075623 27733.150391 170.059738 65575.851562 176.069473 2941.411133 180.101608 43417.820312 184.0755 18180.945312 188.053009 7748.543457 188.070328 309707.25 196.075119 2906.415283 200.031036 4260.124512 200.069916 15511.984375 202.067719 5448.647949 202.085983 75182.71875 211.086288 8869.071289 214.085556 5924.78418 215.081345 32336.517578 229.096176 11139.209961 231.076263 3874.231201 231.112701 7090.625 234.12674 4248.134277 235.107452 14182.832031 239.079529 4308.48877 245.090363 4423.844238 247.106949 12186.173828 257.091248 15288.867188 258.07486 8472.188477 260.091553 8469.868164 275.101837 23192.726562 291.095337 16538.59375 295.128815 19707.119141 297.307404 3540.447266 305.112793 36041.292969 315.927826 4651.71875 321.157135 3942.423584 340.960693 13939.873047 349.153687 13459.410156 351.117615 5574.189453 418.174805 12241.75293 422.168915 7756.852539 436.186249 82743.828125 482.191528 28492.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353801 PEPMASS=482.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O7/c1-35-25(34)21(11-15-7-3-2-4-8-15)28-23(31)19(13-22(29)30)27-20(24(32)33)12-16-14-26-18-10-6-5-9-17(16)18/h2-10,14,19-21,26-27H,11-13H2,1H3,(H,28,31)(H,29,30)(H,32,33) INCHIAUX=YPKLLPYQKIGCSI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1192 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353801 SCANS=10774 50.121132 31120.550781 50.769119 36198.453125 53.576679 132309.953125 59.36784 36387.355469 61.531429 41808.527344 88.039711 265014.5 89.039146 36786.707031 91.054733 50545.15625 92.551247 250292.484375 102.718117 35215.890625 103.054443 48678.835938 106.06517 100511.960938 115.054779 92127.359375 117.057503 91071.007812 118.056793 43110.265625 118.065117 771259.0625 120.080856 2430488.5 121.064453 220793.65625 130.064972 865137.875 131.049225 191007.515625 132.080688 3083110.75 132.089081 49863.085938 142.065231 205913.8125 143.044815 77508.6875 143.072906 112213.109375 144.044098 98356.96875 144.068848 55574.710938 144.080551 2119784.25 144.092178 62599.140625 145.075119 54694.941406 146.059814 10703546.0 148.075455 53425.210938 151.075012 57442.390625 156.080215 272188.4375 157.063583 48983.878906 157.075272 75694.890625 158.083862 3314021.5 158.09613 590827.9375 159.091431 1109790.875 160.075058 201811.5 163.075027 336113.96875 168.080521 562224.0625 169.075653 2994512.5 169.090485 87556.578125 170.059723 6557166.5 172.075439 141216.171875 175.085922 227941.765625 176.070999 221789.375 180.085297 98437.75 180.101593 3575385.25 182.059845 72983.71875 183.091339 145195.078125 184.059418 89744.25 184.075363 1466777.375 185.070618 51004.183594 185.107101 137566.5 187.086121 99078.90625 188.035294 194569.25 188.042236 169148.71875 188.070312 30175372.0 188.098404 184307.859375 188.105225 228291.84375 188.115479 73065.984375 190.085831 350700.875 196.075241 169487.390625 197.071625 76651.335938 198.054108 50268.425781 199.087234 218453.25 200.070343 1654464.625 202.045822 54051.972656 202.085846 6705058.5 203.082489 72700.390625 205.096024 275669.15625 211.086182 712915.5625 212.070297 97116.648438 213.101669 224777.578125 214.085739 393265.4375 215.081192 2930333.5 216.064819 49358.746094 217.096924 148534.34375 218.080688 110744.679688 227.080154 110239.929688 228.065613 227642.96875 229.096817 949670.6875 231.07666 381690.84375 231.112274 981008.75 234.127121 383259.375 235.107391 1270314.625 235.131332 46986.523438 236.091049 184346.03125 239.080948 363966.59375 240.064163 84182.34375 241.0961 176065.59375 244.111649 147991.890625 245.091721 717178.3125 247.107285 1158627.25 257.064362 65964.75 257.091492 1432089.25 257.112335 35059.507812 258.07547 758361.625 259.106537 228521.953125 260.091217 1085662.375 261.137848 147664.109375 263.101837 294548.375 273.085938 317673.9375 275.102051 2229419.5 277.118225 434596.96875 287.101654 98920.375 289.130707 49378.027344 290.116821 150330.203125 291.07132 31483.126953 291.096649 1524730.875 291.129517 62912.507812 295.128174 1917903.625 301.081848 59885.832031 305.112488 3369238.25 313.132324 55381.96875 316.145447 53344.847656 319.092529 56298.304688 321.159485 369417.75 332.246613 44810.609375 333.10614 264991.9375 349.153687 1243519.5 350.155823 60847.980469 351.117096 464179.5 351.155182 75737.507812 358.155823 151780.109375 362.147095 51994.765625 373.157349 51322.648438 376.164825 238528.0 400.164246 57380.136719 401.147461 63759.75 404.158813 122323.742188 418.175323 966968.3125 419.161163 58185.960938 422.117737 76872.117188 422.170288 790848.8125 436.185822 7030445.5 446.169434 133426.984375 464.179047 96768.1875 482.120361 81093.242188 482.191193 2601326.5 482.261871 90998.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016353802 PEPMASS=482.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O7/c1-35-25(34)21(11-15-7-3-2-4-8-15)28-23(31)19(13-22(29)30)27-20(24(32)33)12-16-14-26-18-10-6-5-9-17(16)18/h2-10,14,19-21,26-27H,11-13H2,1H3,(H,28,31)(H,29,30)(H,32,33) INCHIAUX=YPKLLPYQKIGCSI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:4711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353802 SCANS=10775 72.801682 2338.524414 72.980019 2647.612305 73.731827 2246.169922 80.008858 2498.397949 90.755508 2474.993652 115.054077 3103.138916 118.065163 10050.867188 120.080757 21097.53125 124.881187 2460.52124 129.736954 2667.679688 130.064575 5799.757812 132.080948 25807.412109 144.080856 18032.65625 146.05983 96994.226562 158.084 31874.570312 158.095688 4913.301758 159.091064 7470.298828 168.08017 7720.810059 169.075653 26989.615234 170.059738 49989.679688 180.101776 28848.269531 184.075531 14385.591797 188.070343 241497.3125 190.08519 5104.692871 199.08548 2962.697266 200.070572 9745.186523 202.085938 61297.898438 211.085541 5272.924316 214.085464 3449.550537 215.081024 24615.070312 229.097046 9527.875977 229.751846 3082.48291 231.11174 7074.151367 235.107193 7411.19043 239.081284 3870.929932 245.091019 5963.20752 247.107727 10590.366211 257.091614 13125.374023 258.075592 10386.811523 260.091553 7980.297363 275.102539 15828.347656 277.118073 4156.613281 283.17572 2845.358643 291.097229 12992.705078 295.12854 14442.360352 305.112701 32702.833984 321.158997 4401.773926 349.153015 10562.348633 358.153259 3014.331299 418.174408 11577.373047 422.170837 3859.455811 424.164978 2870.244141 436.185669 66689.140625 482.191162 21279.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016353803 PEPMASS=504.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O7/c1-35-25(34)21(11-15-7-3-2-4-8-15)28-23(31)19(13-22(29)30)27-20(24(32)33)12-16-14-26-18-10-6-5-9-17(16)18/h2-10,14,19-21,26-27H,11-13H2,1H3,(H,28,31)(H,29,30)(H,32,33) INCHIAUX=YPKLLPYQKIGCSI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353803 SCANS=10776 54.64642 2381.659912 56.019131 11234.258789 56.674252 2215.325684 74.55146 2580.3396 75.088181 2682.072754 81.101227 2949.462646 83.933746 2713.921875 84.081261 6667.122559 87.041733 2437.38501 91.568573 2484.4646 92.551468 4417.876465 96.005951 4638.993164 97.905403 2941.115234 120.080811 4955.607422 126.091293 219626.5625 130.064697 5799.827148 132.08078 8131.049805 134.059937 4097.678223 143.117722 371357.09375 145.101212 3515.588623 151.075027 37962.292969 151.928162 2830.736572 152.078873 3334.830322 168.101852 9664.407227 182.057495 11434.84082 202.083649 68924.539062 209.105301 7118.049805 210.052658 5350.54541 235.108871 2798.583496 253.094879 25357.601562 256.094635 5981.895996 258.867157 2623.241455 261.159119 4708.279297 262.162567 5083.34668 279.170746 4462.464844 280.174286 7195.224121 295.817413 2933.057129 296.132568 3024.693359 297.084259 12997.449219 300.083344 11701.857422 301.365448 2980.254639 312.517395 2801.480225 317.110016 82408.890625 325.079285 3853.469971 329.109039 9427.3125 448.951416 3355.060791 458.170074 6241.874023 504.172913 213442.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016353804 PEPMASS=504.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C25H27N3O7/c1-35-25(34)21(11-15-7-3-2-4-8-15)28-23(31)19(13-22(29)30)27-20(24(32)33)12-16-14-26-18-10-6-5-9-17(16)18/h2-10,14,19-21,26-27H,11-13H2,1H3,(H,28,31)(H,29,30)(H,32,33) INCHIAUX=YPKLLPYQKIGCSI-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:4739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353804 SCANS=10777 56.01897 5556.404297 65.750511 2343.994629 66.710533 2405.366699 89.111992 2546.545654 92.553497 3763.37793 96.005928 3458.669922 97.065147 2996.783447 123.116753 2887.358154 137.88353 2595.196045 142.407089 2799.100586 159.999008 2783.863281 182.056992 5256.062988 196.948074 3398.85083 202.083862 29758.359375 209.104202 3488.656982 210.053604 3624.505127 242.07843 4933.182129 253.094681 11098.651367 297.084351 7586.74707 297.168243 2927.210449 300.085419 4040.185547 317.109833 29323.060547 329.109802 3285.720703 504.173065 96567.992188 504.367065 4205.671387 END IONS BEGIN IONS TITLE=CCMSLIB00016353805 PEPMASS=414.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC(Cc1c[nH]c2ccccc12)C(=O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H23N5O5/c26-18(25-17(20(29)30)8-13-10-21-11-24-13)5-6-22-16(19(27)28)7-12-9-23-15-4-2-1-3-14(12)15/h1-4,9-11,16-17,22-23H,5-8H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30) INCHIAUX=FLLZDJLMQZGULK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353805 SCANS=10778 52.24017 10288.056641 55.019001 20879.349609 81.045341 14594.871094 82.053574 13375.451172 83.060783 61968.867188 92.54734 20400.507812 92.552643 57854.917969 93.0448 20394.501953 95.060837 133083.515625 110.056068 22790.119141 110.071457 3709278.0 118.065338 26393.255859 122.071152 146127.203125 124.086952 203618.484375 130.065033 49468.726562 132.080688 250215.703125 134.070709 12751.633789 136.086655 18251.765625 138.065933 103803.492188 144.080551 1047594.0 144.092361 26187.167969 146.045883 26553.759766 146.05986 460932.53125 146.070435 27709.042969 152.081604 1303288.75 154.063461 12256.761719 156.076538 3675295.25 156.102661 15857.439453 159.091553 38168.222656 164.081558 900561.125 166.098373 17589.992188 168.076828 85930.84375 170.060013 39229.316406 171.091309 422197.15625 173.106918 35021.628906 177.113327 154739.875 180.060028 22779.667969 180.076416 1043164.9375 181.107925 101921.601562 182.092392 36630.203125 184.076553 13136.364258 188.052719 32242.847656 188.070251 1276513.125 192.076324 295801.90625 193.108215 224682.1875 195.091995 22571.060547 198.07254 17682.349609 198.086945 1356177.875 209.102951 78254.757812 210.086899 3200112.25 213.101624 220305.359375 217.096786 331528.03125 221.10376 111482.296875 224.117859 222342.640625 227.113327 977193.1875 231.112366 619043.6875 233.087036 20097.787109 237.097733 34061.261719 239.113266 463370.5 240.113129 103539.835938 253.143707 33781.566406 259.106689 23014.876953 277.085754 16620.662109 277.117706 968375.4375 277.148773 29653.005859 283.102905 370663.25 297.134857 14773.43457 306.169464 23669.117188 322.166656 45318.828125 332.150421 28853.224609 350.16095 62040.023438 351.144775 19673.511719 368.170776 1546762.625 396.166962 57251.472656 414.176208 3848253.0 414.289764 32599.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016353806 PEPMASS=414.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC(Cc1c[nH]c2ccccc12)C(=O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H23N5O5/c26-18(25-17(20(29)30)8-13-10-21-11-24-13)5-6-22-16(19(27)28)7-12-9-23-15-4-2-1-3-14(12)15/h1-4,9-11,16-17,22-23H,5-8H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30) INCHIAUX=FLLZDJLMQZGULK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353806 SCANS=10779 51.563641 1939.5354 58.255001 2390.264404 67.199364 2428.27832 83.060989 3236.609863 85.726677 2747.786621 92.553528 12358.996094 95.060677 7328.860352 95.370209 2302.774414 110.071457 242429.03125 122.071152 7712.088379 124.086639 11912.196289 130.064743 4092.283691 132.080673 15285.552734 132.101746 7309.289551 138.066452 6367.008301 142.026047 10669.710938 144.080597 62467.886719 145.039124 2455.733887 146.059601 27824.609375 146.070084 3998.459229 152.081619 82065.695312 156.076508 221367.921875 164.081726 56351.03125 168.076523 3716.115723 170.06015 3168.041748 171.091492 24765.787109 177.113297 9674.34375 180.076202 61723.933594 181.108109 9856.97168 182.093246 3061.233154 188.057693 1741.627563 188.07016 76390.953125 192.076614 15834.5625 193.108032 15023.201172 198.087006 79262.585938 209.102493 4083.811768 210.086884 214876.265625 213.101746 11012.368164 217.096481 26840.642578 221.102997 4811.069824 224.118225 13694.271484 227.11348 59336.273438 231.112305 36239.355469 239.113266 26859.224609 240.113556 10284.476562 241.962784 2541.391602 277.117859 63778.398438 283.101898 16202.473633 350.270111 3065.322266 368.170898 85715.78125 396.165283 3467.192627 414.1763 236426.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016353807 PEPMASS=436.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNC(Cc1c[nH]c2ccccc12)C(=O)O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C20H23N5O5/c26-18(25-17(20(29)30)8-13-10-21-11-24-13)5-6-22-16(19(27)28)7-12-9-23-15-4-2-1-3-14(12)15/h1-4,9-11,16-17,22-23H,5-8H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30) INCHIAUX=FLLZDJLMQZGULK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353807 SCANS=10780 56.45723 5200.637695 57.62439 5667.925293 76.749512 6115.67334 92.549026 13479.262695 95.010918 14262.169922 96.005676 23611.019531 105.788498 6552.776367 110.071129 26149.853516 111.310303 6587.282715 112.037086 481799.90625 112.043762 7477.161621 112.04512 12694.483398 117.043579 6328.391113 124.036888 261510.484375 124.045418 7437.996094 128.926422 7782.74707 130.065125 9232.578125 132.053116 166941.65625 133.036819 19909.210938 160.034088 11016.674805 160.047852 295528.90625 162.042114 7650.70752 164.08075 13040.428711 166.06218 14383.839844 168.026428 624320.875 176.041992 8868.508789 178.04245 11349.80957 178.05835 365949.0625 178.06987 9794.828125 182.043198 6949.544434 182.057297 300156.1875 182.073639 12718.182617 187.09462 7379.405273 188.07901 37943.636719 202.057953 8961.798828 203.089539 14904.885742 203.696014 8166.335449 205.105164 11353.453125 210.052231 414846.90625 220.068756 69080.140625 226.044312 12545.30957 227.078339 46233.785156 231.084717 9952.487305 232.068771 538024.1875 233.087173 401763.375 237.099701 8559.695312 239.078674 20493.451172 249.095215 1819677.625 249.166092 7984.391602 253.094269 111638.414062 255.10965 35679.894531 261.095306 229566.421875 266.03952 9399.035156 281.08847 34061.019531 299.008636 10496.841797 299.099548 3282193.5 305.085571 51047.710938 306.092926 21612.777344 317.110291 18378.697266 318.760162 7520.453613 332.690704 7413.504395 344.481201 7304.562012 346.163147 12555.730469 390.153229 20905.111328 418.143707 13944.119141 436.034027 26982.591797 436.063263 17630.390625 436.158203 3718190.5 436.281921 23046.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016353808 PEPMASS=363.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N4O5/c18-17(26)19-7-3-6-13(15(22)23)21-14(16(24)25)8-10-9-20-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,20-21H,3,6-8H2,(H,22,23)(H,24,25)(H3,18,19,26)/t13-,14?/m0/s1 INCHIAUX=MIEOPTHSPKYJEH-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353808 SCANS=10781 58.430119 3062.206543 64.322639 3201.676025 70.062027 7476.273438 70.065804 143139.609375 70.123833 3889.074219 80.436653 4453.76709 86.128372 3619.955078 90.155022 3441.513184 91.143593 3510.200195 92.551979 5967.573242 113.071114 260812.9375 113.078018 5462.439941 114.055107 108101.671875 115.054367 4538.291016 115.086952 24574.287109 116.070587 40980.304688 117.057037 7348.147461 118.065239 44618.246094 125.070793 4604.679688 128.070038 4125.525879 130.064835 22819.384766 132.080658 302176.78125 142.065216 9540.671875 143.071869 6178.317871 143.081024 11800.142578 144.04425 6552.983398 144.064758 7449.580078 144.067627 4971.211426 144.080658 160112.4375 144.090134 2866.816406 144.09227 6739.086426 146.059799 878815.0 156.10112 8422.789062 158.060745 3529.31665 158.083481 96074.984375 159.076172 306291.90625 159.090561 14202.912109 160.075531 15134.635742 169.060242 12072.704102 170.059814 52264.417969 171.076172 14882.488281 172.059982 44654.800781 176.086777 5966.157715 176.102646 229296.375 185.070786 38943.535156 187.071381 14679.164062 188.035217 27672.388672 188.042297 21281.189453 188.070297 3701559.25 188.09845 20913.679688 188.10524 26051.246094 188.11554 8050.545898 188.125412 5270.4375 188.145401 4884.47168 194.096176 5036.193848 205.096634 101804.945312 211.555801 3374.919434 215.065552 50835.097656 227.117493 7459.143555 232.093536 22020.009766 237.101669 9333.68457 239.117538 11580.242188 254.128036 84118.625 256.143372 50303.097656 257.12796 15068.424805 274.153992 34681.769531 282.123108 29451.505859 283.106262 29174.445312 300.133575 470786.375 302.150757 35952.859375 303.134033 8714.961914 317.160095 123434.929688 320.159668 23240.800781 325.04306 4085.40625 328.129639 28461.738281 346.138947 1205132.75 363.165131 201071.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016353809 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N4O5/c18-17(26)19-7-3-6-13(15(22)23)21-14(16(24)25)8-10-9-20-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,20-21H,3,6-8H2,(H,22,23)(H,24,25)(H3,18,19,26)/t13-,14?/m0/s1 INCHIAUX=MIEOPTHSPKYJEH-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353809 SCANS=10782 53.966339 2218.501709 54.84771 2175.102051 55.280201 2441.756104 55.84219 2164.755371 70.06588 12090.158203 78.99884 2568.365967 92.551102 8203.959961 92.556732 2535.99707 113.07119 21683.65625 114.054916 12132.708008 116.0709 4344.609863 118.065292 3573.465088 128.872025 2422.202393 130.065475 3237.898193 132.080627 24836.195312 144.080704 12582.762695 146.05986 80977.578125 158.083527 8898.637695 158.962372 2518.106201 159.076462 31550.984375 170.059784 6811.229004 172.059998 3340.435547 176.102631 19244.710938 185.070969 5087.106445 188.070343 335850.65625 205.097229 8325.397461 215.06517 5717.32959 232.09169 3765.082275 254.12793 8854.042969 256.143677 5434.242676 282.124847 2778.023193 300.133484 44449.222656 302.150208 3501.13501 317.126709 2363.898926 317.159973 15622.230469 328.128418 2812.51001 346.13913 111372.007812 363.164551 17195.998047 END IONS BEGIN IONS TITLE=CCMSLIB00016353810 PEPMASS=363.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N4O5/c18-17(26)19-7-3-6-13(15(22)23)21-14(16(24)25)8-10-9-20-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,20-21H,3,6-8H2,(H,22,23)(H,24,25)(H3,18,19,26)/t13-,14?/m0/s1 INCHIAUX=MIEOPTHSPKYJEH-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2802 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353810 SCANS=10783 51.58503 2359.813232 62.211479 2613.434082 68.064934 3129.015625 68.251778 2771.779541 68.420036 2976.491211 70.061989 4940.992188 70.065804 118970.984375 82.861107 3504.908691 90.211929 3374.730469 92.552612 9930.064453 99.692886 3261.656738 100.883217 3423.018311 113.062737 3943.253906 113.071091 191363.390625 113.079147 6873.45166 114.055061 79532.164062 115.054359 6068.635254 115.086479 13424.329102 116.070587 32008.328125 117.05809 3140.609619 118.065079 38741.167969 118.969673 4228.634277 120.814194 3256.915527 121.419739 3270.378662 123.267723 3072.720947 128.070847 3321.192627 130.065414 14791.860352 132.080612 226044.625 133.09726 4351.335449 142.065109 7253.831055 143.072144 6162.540527 143.081558 9265.047852 144.044205 4383.489258 144.068649 6389.145508 144.080566 121088.5 146.059769 684104.125 158.083511 92257.328125 159.05661 4580.257324 159.076187 246753.390625 159.090424 11650.795898 160.046814 3020.122314 160.075592 13945.867188 169.060867 6373.936523 170.059662 45672.722656 171.076309 14118.113281 172.060104 32724.021484 176.102585 178413.828125 185.070557 36595.875 187.071136 11623.239258 188.0354 20777.84375 188.042847 17485.214844 188.070251 2919262.0 188.098618 12141.125 188.105728 20023.025391 188.115372 6428.492676 205.096725 91227.539062 215.065323 36242.707031 227.116562 9292.842773 231.077332 4521.233398 232.092682 13100.814453 237.101425 10538.558594 239.116653 4964.710938 254.128006 65044.835938 256.14389 47489.824219 257.128296 13267.129883 274.154297 26898.376953 282.123627 27569.744141 283.107849 19341.232422 283.137421 3971.503906 300.097839 6107.498047 300.106964 6123.89209 300.133423 388620.15625 302.150055 29922.232422 303.133453 11722.456055 317.159973 104634.226562 320.159058 10799.067383 328.128876 22561.308594 345.156433 5074.807129 346.138885 873898.0 363.118652 5151.159668 363.165253 153222.140625 385.135498 3210.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016353811 PEPMASS=363.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N4O5/c18-17(26)19-7-3-6-13(15(22)23)21-14(16(24)25)8-10-9-20-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,20-21H,3,6-8H2,(H,22,23)(H,24,25)(H3,18,19,26)/t13-,14?/m0/s1 INCHIAUX=MIEOPTHSPKYJEH-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353811 SCANS=10784 60.301731 2399.855957 70.062103 3083.014648 70.065781 74780.1875 79.290207 2558.965576 89.039223 3348.754395 90.976997 26680.679688 92.553612 6991.344727 113.071037 135964.234375 114.055023 47588.703125 115.086739 13477.84668 116.070633 19099.849609 116.582947 3019.533203 118.065163 27589.851562 120.154343 2619.949951 126.055107 3874.006592 128.491211 2810.817871 130.06456 15869.694336 132.080597 147344.46875 133.097076 4101.003906 135.761383 3244.71875 142.064941 4942.797852 143.072296 5362.845215 143.082001 6649.046387 144.080429 83836.429688 146.059738 447138.21875 149.023331 4173.220215 158.083374 62355.179688 158.963959 32932.082031 159.076157 170842.734375 159.089645 5131.304199 160.07515 11762.678711 169.059448 8164.557129 170.059601 26804.544922 171.07579 6314.294922 172.059799 19245.388672 176.102661 125684.609375 176.114471 2076.935059 185.070343 23750.716797 187.070862 5605.540039 188.035202 12900.274414 188.042084 11031.867188 188.070221 1949154.75 188.105179 14926.517578 188.125031 3702.844482 195.798218 3080.325684 205.096939 60717.140625 211.378845 3187.281982 213.137009 3065.554443 215.06546 26147.240234 215.69313 3348.935547 226.950409 8234.975586 227.117004 6719.841309 232.0923 7981.577148 237.101318 6908.906738 254.127808 40559.0625 256.144043 27357.167969 257.12796 8121.827637 274.154968 14767.349609 282.123474 18387.835938 283.106384 11065.083984 300.133331 268034.125 302.150116 18356.626953 303.132263 5401.383789 312.831116 3200.415771 317.160095 77372.09375 320.15976 10425.295898 328.12854 18670.037109 346.138855 625333.0625 363.165222 100021.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016353812 PEPMASS=385.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N4O5/c18-17(26)19-7-3-6-13(15(22)23)21-14(16(24)25)8-10-9-20-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,20-21H,3,6-8H2,(H,22,23)(H,24,25)(H3,18,19,26)/t13-,14?/m0/s1 INCHIAUX=MIEOPTHSPKYJEH-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353812 SCANS=10785 52.409569 1956.168823 63.502831 2314.36792 71.963432 1984.341064 92.047096 2552.873535 92.391708 2097.922119 92.552261 4436.171387 98.021347 4179.501953 101.179497 2224.885986 123.088928 3952.158447 130.064621 4662.022949 135.054276 2588.499268 136.075516 4167.798828 137.0681 3008.883789 138.052383 25071.759766 141.711365 2187.00293 153.063171 32559.902344 155.078979 7392.871582 158.083588 77636.179688 159.091919 3693.820801 165.053101 2989.49585 170.083466 3692.23291 181.057907 21094.210938 182.05719 24875.457031 192.075012 13055.004883 198.084534 147623.59375 204.064941 9325.904297 210.052017 29184.347656 210.08342 3872.221191 227.078629 9930.77832 243.037521 2638.620361 252.146317 5894.126953 254.073273 4557.405273 277.132507 2480.114746 295.152832 6895.433594 323.138397 37665.554688 324.130951 10646.566406 339.134857 8426.672852 342.104431 2832.292725 342.14212 10159.925781 368.121094 46438.53125 385.147186 192711.515625 408.325806 2457.483154 END IONS BEGIN IONS TITLE=CCMSLIB00016353813 PEPMASS=385.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N4O5/c18-17(26)19-7-3-6-13(15(22)23)21-14(16(24)25)8-10-9-20-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,20-21H,3,6-8H2,(H,22,23)(H,24,25)(H3,18,19,26)/t13-,14?/m0/s1 INCHIAUX=MIEOPTHSPKYJEH-LSLKUGRBSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353813 SCANS=10786 56.541119 2297.916992 67.911453 2107.411377 92.047058 2884.546387 92.55275 14148.742188 126.500107 2589.095215 130.064804 2407.327637 137.069153 2495.623047 138.052444 17009.558594 153.063095 25507.154297 155.078766 6814.464355 158.083557 16088.388672 162.054443 8291.65918 181.058151 12999.571289 182.056793 21779.851562 188.070312 4099.789551 192.07402 11002.557617 198.084641 116288.492188 204.064896 21669.037109 210.052597 24841.927734 210.085709 2914.41748 222.784958 2340.497559 227.078445 9030.149414 252.146179 8178.367188 254.075638 2722.534668 278.127319 4548.071777 295.1521 7953.346191 323.139587 10037.626953 324.131134 10416.579102 339.135864 8831.741211 342.141418 3008.424316 368.120483 65899.523438 385.147156 184246.125 385.19696 5181.893066 385.221161 3542.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016353814 PEPMASS=350.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-8-11(21)5-6-14(16(22)23)20-15(17(24)25)7-10-9-19-13-4-2-1-3-12(10)13/h1-4,9,11,14-15,19-21H,5-8,18H2,(H,22,23)(H,24,25)/t11?,14-,15?/m0/s1 INCHIAUX=MCPRTLYIIUMHKL-WPBUFGDCSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353814 SCANS=10787 82.065567 4434.479492 92.552681 9656.292969 93.213226 2133.936523 100.075943 35338.617188 106.065514 11398.032227 118.065247 8036.73877 119.068268 3473.547363 128.070557 23016.664062 130.064896 5107.53418 130.350845 2400.448242 130.373734 2576.600342 131.068726 3579.367676 132.080872 26858.669922 133.084 28463.544922 144.065842 14675.472656 144.080734 17639.152344 145.047653 3104.459717 145.083908 12784.388672 145.096695 15242.033203 146.059769 105824.398438 146.080719 11915.303711 147.063202 63254.554688 153.047409 2366.294189 154.048813 2823.47583 155.081497 4392.645996 158.083466 5319.951172 159.087051 5289.108398 160.042221 6798.157227 161.079636 3000.901855 163.107193 16978.751953 170.060837 3522.123047 171.063232 6980.923828 172.05954 6576.628906 173.06366 4863.109375 188.070312 274900.8125 189.073715 235390.9375 192.047684 3782.415771 201.086273 3945.779053 219.097153 6722.743164 242.166183 2271.488525 286.126801 4731.058105 286.154663 8018.339844 287.110626 3930.715576 304.13623 33286.742188 304.16568 7170.340332 332.158813 12469.084961 350.139984 22281.634766 350.178284 34527.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016353815 PEPMASS=350.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-8-11(21)5-6-14(16(22)23)20-15(17(24)25)7-10-9-19-13-4-2-1-3-12(10)13/h1-4,9,11,14-15,19-21H,5-8,18H2,(H,22,23)(H,24,25)/t11?,14-,15?/m0/s1 INCHIAUX=MCPRTLYIIUMHKL-WPBUFGDCSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353815 SCANS=10788 54.290779 1784.240356 56.05022 2491.005615 57.07056 1979.164795 60.526661 2242.5896 80.461777 2224.692383 82.065468 6573.918457 90.976936 5572.690918 92.551697 3359.702881 100.070381 2864.307617 100.076103 32722.365234 102.00032 2215.692627 103.250313 2348.101318 106.065247 13860.683594 114.055069 8552.06543 118.065422 3201.446777 128.070526 45127.195312 132.080887 16777.757812 144.065582 23802.621094 144.079971 15765.533203 145.096939 19536.632812 146.059875 51391.804688 146.080368 13938.72168 155.081009 5488.283691 156.32283 2594.394043 160.042404 6746.369629 163.107224 20686.40625 164.053085 3514.04834 170.058548 2847.819092 173.092346 3510.392578 177.060501 3191.380615 188.070328 171843.515625 188.087891 5225.362793 192.048325 4356.472656 201.086929 11711.40625 205.096634 4094.519043 219.097122 24384.818359 220.06636 6319.346191 254.040955 10794.519531 282.035461 9291.100586 286.155304 6267.088867 304.019928 3159.473145 304.164276 18030.955078 322.028351 3165.274658 332.16098 16530.591797 350.17041 94435.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016353816 PEPMASS=350.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-8-11(21)5-6-14(16(22)23)20-15(17(24)25)7-10-9-19-13-4-2-1-3-12(10)13/h1-4,9,11,14-15,19-21H,5-8,18H2,(H,22,23)(H,24,25)/t11?,14-,15?/m0/s1 INCHIAUX=MCPRTLYIIUMHKL-WPBUFGDCSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353816 SCANS=10789 54.485069 1626.446899 83.98632 2086.540771 92.552521 3307.967529 100.076103 15386.09668 106.065231 10664.55957 115.665047 2001.647217 127.369164 2147.763672 128.070633 12818.707031 132.080475 9442.262695 133.083755 5785.494141 134.097336 2408.572021 144.065048 9147.120117 144.080643 9430.261719 145.086151 2410.95752 145.096375 11213.960938 146.05983 35808.144531 146.080795 2710.70166 147.063538 15109.613281 151.07579 4989.989746 151.096268 3525.955078 160.042587 3016.499756 163.10733 10232.834961 174.05484 3751.503906 174.442413 2081.251221 178.841263 2259.452393 188.070374 120409.25 188.08786 3206.871582 189.073868 48541.484375 192.046799 4178.901855 205.096588 5899.072754 271.090088 2422.394775 286.153625 6195.600098 304.135834 7744.736816 304.166626 5209.983887 305.531433 3114.608398 332.159729 9414.8125 350.17453 24548.347656 350.305115 4221.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016353817 PEPMASS=350.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-8-11(21)5-6-14(16(22)23)20-15(17(24)25)7-10-9-19-13-4-2-1-3-12(10)13/h1-4,9,11,14-15,19-21H,5-8,18H2,(H,22,23)(H,24,25)/t11?,14-,15?/m0/s1 INCHIAUX=MCPRTLYIIUMHKL-WPBUFGDCSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353817 SCANS=10790 56.05011 6856.124512 61.133629 2045.778076 73.690277 2416.935303 73.760117 2329.050049 82.065643 19568.990234 84.0811 8230.204102 92.547989 5316.435547 92.554466 9295.060547 97.135559 2304.937988 99.760391 2134.35791 100.069344 4188.035156 100.076042 113857.367188 106.065353 33081.769531 114.055206 11365.119141 116.814552 2576.532471 118.065033 8497.772461 127.086571 5841.953613 128.070557 95141.289062 129.200455 2354.75293 130.064941 6932.009277 131.067886 3204.851562 132.064972 2841.505371 132.081055 22256.419922 144.045456 2986.952148 144.065247 51214.070312 144.080475 38381.597656 145.085205 2466.61084 145.096893 55413.804688 146.05986 158177.796875 146.080215 35857.074219 151.096451 3387.608643 155.081223 13550.150391 156.065125 4564.089355 157.096848 3923.22583 158.08223 4078.375732 159.090988 5679.815918 160.04216 10635.458008 163.107376 66562.289062 164.92981 4104.367676 170.059769 11749.121094 173.09137 6471.754395 174.055588 12343.706055 183.076553 4083.151855 188.070312 513699.03125 192.047531 9654.393555 198.012268 2835.177246 201.086365 16840.441406 202.070374 5052.812988 205.096619 23170.259766 210.205826 2387.817383 219.096985 37412.050781 220.097275 2905.343994 257.103485 3164.078125 269.127991 6975.789062 286.154114 32470.804688 295.500061 2548.982178 304.164398 45921.3125 315.132843 7367.143555 332.159729 53445.078125 350.125092 3105.279297 350.170166 187670.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016353818 PEPMASS=350.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-13(16(22)23)6-5-11(21)9-20-15(17(24)25)7-10-8-19-14-4-2-1-3-12(10)14/h1-4,8,11,13,15,19-21H,5-7,9,18H2,(H,22,23)(H,24,25)/t11?,13-,15?/m0/s1 INCHIAUX=PHOKTOTWNJIRMM-QRJNDHJOSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353818 SCANS=10791 82.065567 4434.479492 92.552681 9656.292969 93.213226 2133.936523 100.075943 35338.617188 106.065514 11398.032227 118.065247 8036.73877 119.068268 3473.547363 128.070557 23016.664062 130.064896 5107.53418 130.350845 2400.448242 130.373734 2576.600342 131.068726 3579.367676 132.080872 26858.669922 133.084 28463.544922 144.065842 14675.472656 144.080734 17639.152344 145.047653 3104.459717 145.083908 12784.388672 145.096695 15242.033203 146.059769 105824.398438 146.080719 11915.303711 147.063202 63254.554688 153.047409 2366.294189 154.048813 2823.47583 155.081497 4392.645996 158.083466 5319.951172 159.087051 5289.108398 160.042221 6798.157227 161.079636 3000.901855 163.107193 16978.751953 170.060837 3522.123047 171.063232 6980.923828 172.05954 6576.628906 173.06366 4863.109375 188.070312 274900.8125 189.073715 235390.9375 192.047684 3782.415771 201.086273 3945.779053 219.097153 6722.743164 242.166183 2271.488525 286.126801 4731.058105 286.154663 8018.339844 287.110626 3930.715576 304.13623 33286.742188 304.16568 7170.340332 332.158813 12469.084961 350.139984 22281.634766 350.178284 34527.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016353819 PEPMASS=350.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-13(16(22)23)6-5-11(21)9-20-15(17(24)25)7-10-8-19-14-4-2-1-3-12(10)14/h1-4,8,11,13,15,19-21H,5-7,9,18H2,(H,22,23)(H,24,25)/t11?,13-,15?/m0/s1 INCHIAUX=PHOKTOTWNJIRMM-QRJNDHJOSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353819 SCANS=10792 54.290779 1784.240356 56.05022 2491.005615 57.07056 1979.164795 60.526661 2242.5896 80.461777 2224.692383 82.065468 6573.918457 90.976936 5572.690918 92.551697 3359.702881 100.070381 2864.307617 100.076103 32722.365234 102.00032 2215.692627 103.250313 2348.101318 106.065247 13860.683594 114.055069 8552.06543 118.065422 3201.446777 128.070526 45127.195312 132.080887 16777.757812 144.065582 23802.621094 144.079971 15765.533203 145.096939 19536.632812 146.059875 51391.804688 146.080368 13938.72168 155.081009 5488.283691 156.32283 2594.394043 160.042404 6746.369629 163.107224 20686.40625 164.053085 3514.04834 170.058548 2847.819092 173.092346 3510.392578 177.060501 3191.380615 188.070328 171843.515625 188.087891 5225.362793 192.048325 4356.472656 201.086929 11711.40625 205.096634 4094.519043 219.097122 24384.818359 220.06636 6319.346191 254.040955 10794.519531 282.035461 9291.100586 286.155304 6267.088867 304.019928 3159.473145 304.164276 18030.955078 322.028351 3165.274658 332.16098 16530.591797 350.17041 94435.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016353820 PEPMASS=350.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-13(16(22)23)6-5-11(21)9-20-15(17(24)25)7-10-8-19-14-4-2-1-3-12(10)14/h1-4,8,11,13,15,19-21H,5-7,9,18H2,(H,22,23)(H,24,25)/t11?,13-,15?/m0/s1 INCHIAUX=PHOKTOTWNJIRMM-QRJNDHJOSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353820 SCANS=10793 54.485069 1626.446899 83.98632 2086.540771 92.552521 3307.967529 100.076103 15386.09668 106.065231 10664.55957 115.665047 2001.647217 127.369164 2147.763672 128.070633 12818.707031 132.080475 9442.262695 133.083755 5785.494141 134.097336 2408.572021 144.065048 9147.120117 144.080643 9430.261719 145.086151 2410.95752 145.096375 11213.960938 146.05983 35808.144531 146.080795 2710.70166 147.063538 15109.613281 151.07579 4989.989746 151.096268 3525.955078 160.042587 3016.499756 163.10733 10232.834961 174.05484 3751.503906 174.442413 2081.251221 178.841263 2259.452393 188.070374 120409.25 188.08786 3206.871582 189.073868 48541.484375 192.046799 4178.901855 205.096588 5899.072754 271.090088 2422.394775 286.153625 6195.600098 304.135834 7744.736816 304.166626 5209.983887 305.531433 3114.608398 332.159729 9414.8125 350.17453 24548.347656 350.305115 4221.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016353821 PEPMASS=350.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Indole-3-pyruvic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H23N3O5/c18-13(16(22)23)6-5-11(21)9-20-15(17(24)25)7-10-8-19-14-4-2-1-3-12(10)14/h1-4,8,11,13,15,19-21H,5-7,9,18H2,(H,22,23)(H,24,25)/t11?,13-,15?/m0/s1 INCHIAUX=PHOKTOTWNJIRMM-QRJNDHJOSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353821 SCANS=10794 56.05011 6856.124512 61.133629 2045.778076 73.690277 2416.935303 73.760117 2329.050049 82.065643 19568.990234 84.0811 8230.204102 92.547989 5316.435547 92.554466 9295.060547 97.135559 2304.937988 99.760391 2134.35791 100.069344 4188.035156 100.076042 113857.367188 106.065353 33081.769531 114.055206 11365.119141 116.814552 2576.532471 118.065033 8497.772461 127.086571 5841.953613 128.070557 95141.289062 129.200455 2354.75293 130.064941 6932.009277 131.067886 3204.851562 132.064972 2841.505371 132.081055 22256.419922 144.045456 2986.952148 144.065247 51214.070312 144.080475 38381.597656 145.085205 2466.61084 145.096893 55413.804688 146.05986 158177.796875 146.080215 35857.074219 151.096451 3387.608643 155.081223 13550.150391 156.065125 4564.089355 157.096848 3923.22583 158.08223 4078.375732 159.090988 5679.815918 160.04216 10635.458008 163.107376 66562.289062 164.92981 4104.367676 170.059769 11749.121094 173.09137 6471.754395 174.055588 12343.706055 183.076553 4083.151855 188.070312 513699.03125 192.047531 9654.393555 198.012268 2835.177246 201.086365 16840.441406 202.070374 5052.812988 205.096619 23170.259766 210.205826 2387.817383 219.096985 37412.050781 220.097275 2905.343994 257.103485 3164.078125 269.127991 6975.789062 286.154114 32470.804688 295.500061 2548.982178 304.164398 45921.3125 315.132843 7367.143555 332.159729 53445.078125 350.125092 3105.279297 350.170166 187670.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016353822 PEPMASS=332.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H25N3O3/c1-13(22)19-9-5-2-6-10-20-17(18(23)24)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,12,17,20-21H,2,5-6,9-11H2,1H3,(H,19,22)(H,23,24) INCHIAUX=ZWYQSMNXQBHAIH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353822 SCANS=10795 50.280121 5363.209961 51.12719 2877.300781 53.92379 2714.518066 60.13855 2366.713379 70.065933 16577.509766 84.081329 72002.851562 92.551857 23409.904297 96.081123 59871.203125 98.096786 54845.117188 103.054443 9522.722656 107.390831 3544.708008 113.099342 5288.713867 113.107483 219802.71875 113.115562 5777.402832 114.091347 4969.533203 115.054413 4268.536133 117.069702 9611.054688 118.065201 38724.625 120.044579 97208.125 120.080856 644216.75 126.091431 18909.566406 128.070648 33297.988281 129.102142 62447.523438 130.08638 20330.330078 132.080627 47719.148438 137.107101 44901.375 137.117157 3755.164307 138.091248 158139.5 139.122589 9203.236328 141.102112 39317.710938 142.077499 2939.198486 142.086121 206621.0625 143.073135 9836.920898 144.050049 6758.067383 144.057129 22746.539062 144.062012 20055.820312 144.080597 3241184.25 144.099548 17942.400391 144.104156 23982.054688 144.11084 6398.132324 144.130783 3685.603271 146.059784 3022.771484 146.096771 5191.385254 147.112366 7665.072754 151.07518 3332.223389 153.101776 4184.31543 155.091476 4975.176758 155.117615 970107.125 159.112595 135853.125 163.122498 4872.218262 171.112488 13825.915039 172.096268 24360.789062 183.112656 47551.523438 184.096603 86593.445312 188.07019 5940.597656 189.123138 359006.65625 195.076508 10040.760742 201.084564 18081.060547 201.123062 2515921.0 201.162552 15911.910156 215.055847 4139.051758 215.138504 29138.292969 227.1548 3457.359863 240.916901 3472.460205 257.105377 11897.933594 258.113403 4719.664551 272.174622 5980.074219 286.105957 5195.547363 286.18866 5385.63916 290.184998 4266.095703 299.113708 10700.795898 312.303284 3420.907959 314.137939 63864.832031 332.112823 14641.501953 332.196167 1615497.375 343.892853 3461.548828 END IONS BEGIN IONS TITLE=CCMSLIB00016353823 PEPMASS=332.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H25N3O3/c1-13(22)19-9-5-2-6-10-20-17(18(23)24)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,12,17,20-21H,2,5-6,9-11H2,1H3,(H,19,22)(H,23,24) INCHIAUX=ZWYQSMNXQBHAIH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353823 SCANS=10796 51.859428 12800.702148 54.08427 12701.777344 84.081284 186254.234375 86.096733 52861.382812 86.472961 14627.807617 92.548561 31860.642578 92.554497 27806.984375 92.645821 12512.104492 94.144547 13790.53418 98.096802 636157.6875 114.091583 22709.257812 118.065086 30475.523438 121.937363 15893.918945 126.09124 210127.703125 128.106812 187663.515625 132.080612 526492.0 132.09024 32797.261719 142.085846 163806.09375 144.080399 108744.992188 145.133316 939029.625 146.05983 528211.5625 157.133286 217510.0625 170.059631 46080.136719 188.070282 1454885.75 188.087662 37562.246094 201.123047 1572932.25 227.153351 42682.523438 251.216095 14998.078125 252.049683 30148.927734 286.190674 1484530.625 332.196075 1874151.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353824 PEPMASS=354.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H25N3O3/c1-13(22)19-9-5-2-6-10-20-17(18(23)24)11-14-12-21-16-8-4-3-7-15(14)16/h3-4,7-8,12,17,20-21H,2,5-6,9-11H2,1H3,(H,19,22)(H,23,24) INCHIAUX=ZWYQSMNXQBHAIH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353824 SCANS=10797 50.597271 3518.921631 51.679089 3620.827148 57.503361 4033.925049 60.32885 3928.737061 66.536682 3916.459473 71.982674 3956.348145 88.156143 4152.203125 92.550003 20053.25 118.229683 4529.978516 121.208267 4771.901855 151.097137 7575.26709 166.08403 7929.493652 167.086044 10368.570312 167.115219 1527613.875 179.115158 958445.625 182.057343 346466.84375 197.126007 41408.359375 210.052109 331384.46875 223.088715 10158.314453 223.104828 433537.0625 224.112793 27527.568359 250.044907 18288.044922 251.048355 7681.416016 252.049759 29035.623047 264.067932 12703.477539 291.079407 5108.391113 308.172546 44636.933594 310.187805 33124.96875 336.167603 27004.072266 354.088562 12078.862305 354.177979 1808017.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353825 PEPMASS=335.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c1-9(19)24-8-14(16(22)23)18-13(15(20)21)6-10-7-17-12-5-3-2-4-11(10)12/h2-5,7,13-14,17-18H,6,8H2,1H3,(H,20,21)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=URVTVERLTBHEFJ-KZUDCZAMSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353825 SCANS=10798 53.359619 3076.067871 80.863487 3112.889648 83.538437 2966.444092 91.054771 7069.949219 92.549347 3763.904785 98.023911 11397.118164 98.648163 3426.094727 115.054619 7131.391602 116.033783 10158.202148 117.057587 6412.38916 117.070122 3587.024658 118.06517 115820.640625 128.049789 3755.080322 130.065201 35850.609375 131.033951 24601.962891 132.080627 371354.71875 136.111801 7479.364746 142.064789 26873.255859 143.072647 19376.46875 144.028961 56370.398438 144.044067 14529.835938 144.06868 4927.268555 144.080566 302401.0 144.092209 9376.608398 146.036194 9293.082031 146.059784 1809909.875 156.080475 65590.109375 158.083862 58389.824219 158.096283 8778.163086 159.091537 7834.18457 160.075287 25605.423828 162.039169 14278.780273 168.080673 49351.289062 170.059784 106328.507812 183.091507 58123.679688 185.107422 12119.448242 187.995361 4796.934082 188.015137 6364.297852 188.025192 11944.272461 188.0354 31695.566406 188.042709 30282.613281 188.070267 4709435.0 188.098587 21233.1875 188.105682 33324.402344 188.115616 9779.508789 188.135666 7266.675293 200.070358 4620.121582 204.049133 8162.148926 204.065674 6989.923828 212.070557 6051.321289 229.096848 73407.59375 230.080688 7354.539551 247.107147 27923.609375 275.101288 27367.486328 288.873413 3645.850342 289.084137 5290.393555 289.117615 189445.8125 289.150787 5729.930664 293.113556 22273.712891 335.122833 192990.96875 336.860199 4275.187012 344.33136 4306.996582 END IONS BEGIN IONS TITLE=CCMSLIB00016353826 PEPMASS=335.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c1-9(19)24-8-14(16(22)23)18-13(15(20)21)6-10-7-17-12-5-3-2-4-11(10)12/h2-5,7,13-14,17-18H,6,8H2,1H3,(H,20,21)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=URVTVERLTBHEFJ-KZUDCZAMSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:4753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353826 SCANS=10799 51.226101 1890.271606 61.67551 2619.87207 62.538761 2311.856445 66.046913 1941.570801 71.557663 2209.938477 80.63015 2156.89917 92.551498 5494.046387 118.065308 14111.539062 120.044388 5361.634277 126.46273 2386.285645 130.065048 64676.046875 132.080612 47697.761719 141.340973 2242.518799 142.064758 5534.201172 143.073425 3195.744141 144.028732 9429.512695 144.044357 4922.30127 144.080582 42786.15625 146.059799 245676.203125 146.076828 3827.920898 156.080383 9585.458984 158.059662 10658.882812 158.08316 7375.219727 160.075241 5300.17334 165.876099 2291.276611 168.08046 8051.256836 170.059677 15863.765625 183.091385 8210.112305 188.070328 678366.1875 188.10556 4814.219727 195.077148 2916.746826 204.032532 3430.512451 204.065048 12098.616211 218.081726 4871.512695 229.096954 9682.291016 247.109283 2444.962402 260.201385 7373.975586 275.102356 4492.864746 289.093048 3032.202637 289.11853 28850.144531 293.113312 3732.416016 335.120728 26903.640625 335.181305 3408.779541 335.217194 40344.378906 335.253387 4302.094238 END IONS BEGIN IONS TITLE=CCMSLIB00016353827 PEPMASS=335.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c1-9(19)24-8-14(16(22)23)18-13(15(20)21)6-10-7-17-12-5-3-2-4-11(10)12/h2-5,7,13-14,17-18H,6,8H2,1H3,(H,20,21)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=URVTVERLTBHEFJ-KZUDCZAMSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2661 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353827 SCANS=10800 50.517231 1951.269165 80.375397 2184.32959 84.07103 2499.598633 92.552437 7315.452148 95.4646 2607.585938 98.023827 4870.944824 104.68058 2867.848389 115.054604 3989.125977 116.034401 9418.998047 118.06514 50738.03125 120.044388 4532.12793 128.938797 2655.504395 130.065094 24073.322266 131.033813 12054.499023 132.080627 173862.015625 142.065277 12432.620117 143.073212 10077.6875 144.029236 28792.929688 144.044052 7167.92627 144.080566 142261.359375 144.092392 3759.487793 146.059769 792596.3125 148.074081 3130.255859 156.080475 33083.113281 158.059769 3309.387451 158.083664 21458.794922 158.095245 4933.708984 160.075333 15665.43457 162.039429 9118.080078 168.068451 5986.027832 168.08049 20148.078125 170.059875 43067.402344 178.445374 2981.279297 183.091721 23183.597656 185.106873 6801.359863 186.112442 3675.601562 188.024994 6007.589844 188.035095 15700.90918 188.042252 11208.59375 188.070267 2224307.5 188.105194 16598.302734 204.049561 4400.277832 204.101456 3884.780273 212.071121 4298.658691 214.10733 5483.706055 229.096558 34090.007812 247.106964 12506.40625 260.199677 4285.875 275.102112 9211.734375 275.357208 2721.397217 289.117523 84532.0 293.111755 11805.880859 335.122559 94666.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016353828 PEPMASS=335.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c1-9(19)24-8-14(16(22)23)18-13(15(20)21)6-10-7-17-12-5-3-2-4-11(10)12/h2-5,7,13-14,17-18H,6,8H2,1H3,(H,20,21)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=URVTVERLTBHEFJ-KZUDCZAMSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353828 SCANS=10801 51.53582 2159.382812 53.78138 1946.730835 58.70435 2007.422729 58.70816 1733.85144 60.92318 2098.046875 65.685242 2317.502197 84.312767 2209.624512 92.553452 11209.65332 93.272476 2719.034668 96.552879 2341.031982 98.023849 3743.434814 115.054298 3995.02417 116.034576 4487.586914 118.065239 43489.757812 126.018883 3079.955322 126.193993 2770.878906 128.484741 2353.821533 130.065125 10871.928711 131.033844 9040.777344 132.070709 4336.001953 132.080704 108523.578125 142.065369 8912.255859 143.0728 5013.749512 144.028763 18793.089844 144.044754 3368.817627 144.080688 103540.78125 144.092346 4687.445801 146.05983 570403.3125 156.080597 22191.505859 158.084106 17500.544922 159.089203 2472.844727 160.075394 5111.708008 162.039581 4478.061523 168.080704 13919.027344 170.059708 34992.113281 183.09169 21237.773438 185.106903 4855.17041 188.070343 1409156.0 188.105286 10786.795898 229.096756 23104.785156 247.107269 6881.028809 250.341629 2489.36499 275.101746 5120.223633 289.11792 45076.273438 293.113068 5876.570312 335.122711 57093.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016353829 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCC(O)c1ccccc1 INCHI=InChI=1S/C19H20N2O3/c22-18(13-6-2-1-3-7-13)12-21-17(19(23)24)10-14-11-20-16-9-5-4-8-15(14)16/h1-9,11,17-18,20-22H,10,12H2,(H,23,24) INCHIAUX=DSIRLGDPNKQUND-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353829 SCANS=10802 55.027359 265938.6875 68.031967 285767.40625 71.287888 257041.078125 74.024223 676699.0625 88.039642 322460.3125 91.05468 2790397.25 92.551781 800303.125 103.05439 565742.375 105.070007 1902700.5 106.492531 321488.21875 115.054741 415582.25 117.05751 499208.6875 117.069923 1123308.5 117.770073 289712.65625 118.065323 5672581.0 118.758652 287185.125 120.080818 7242041.5 120.089287 508218.03125 129.070084 515514.78125 130.065048 64401228.0 132.080673 47399744.0 138.090942 651512.8125 142.064682 981149.4375 143.072601 1738106.375 144.044159 592233.9375 144.071762 528737.625 144.080612 20284754.0 144.092422 556889.4375 145.075424 1923812.375 146.059845 81738624.0 146.095917 680347.9375 148.075256 733613.6875 155.073029 393966.3125 156.080322 1903286.75 158.060196 625950.0625 158.083557 2109934.0 159.091614 4231731.5 160.075562 1559928.625 164.070023 662593.8125 168.081131 413013.28125 169.07579 1471268.375 170.059921 4839144.5 170.083328 2842590.75 171.090927 587894.0625 172.099213 921943.0 176.070328 6537912.5 178.085983 18356950.0 188.035324 1188846.75 188.043533 741509.375 188.070343 166272112.0 188.105225 1032199.9375 194.080841 3875344.0 198.056168 325187.1875 202.085709 868106.5 204.082626 354627.9375 205.088943 703071.4375 206.096207 762888.1875 208.111816 552943.3125 215.081009 721647.875 216.089325 3711422.0 218.09581 2148148.75 219.104095 1218749.25 220.111679 86484864.0 222.127151 3419679.0 230.095871 5305984.5 231.10376 686382.125 232.111099 2158552.25 234.127304 34892444.0 235.123276 724541.75 243.105347 449807.25 244.111618 36446916.0 246.126984 1815194.0 248.10675 429031.1875 261.110443 554713.8125 261.138062 8734646.0 261.164551 586886.5 263.153992 3652291.75 272.107239 2011164.625 278.038177 357125.375 278.118011 2532909.25 279.148224 2017466.375 290.116943 42987280.0 307.143433 26259748.0 325.153931 19471852.0 325.210815 388721.125 341.716003 374229.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016353830 PEPMASS=325.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCC(O)c1ccccc1 INCHI=InChI=1S/C19H20N2O3/c22-18(13-6-2-1-3-7-13)12-21-17(19(23)24)10-14-11-20-16-9-5-4-8-15(14)16/h1-9,11,17-18,20-22H,10,12H2,(H,23,24) INCHIAUX=DSIRLGDPNKQUND-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:4738 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353830 SCANS=10803 69.071053 1948.227173 81.070084 4103.840332 92.551277 14829.485352 94.125427 1853.12207 94.898438 2287.990479 109.101059 4119.979492 111.079903 2310.779785 118.065231 3402.122559 120.080856 5038.310059 121.064987 2288.300537 123.080437 2744.786133 130.065002 43431.210938 132.080643 35418.046875 144.08046 29416.152344 145.100647 2218.204834 145.133163 2433.090576 146.059784 57577.144531 149.022858 6583.363281 150.025558 3779.141602 151.075073 10003.765625 159.091476 2228.236084 161.938507 2467.432373 163.112015 2650.797119 169.087021 2799.75 170.059631 3607.561768 176.070435 5136.537598 178.085892 12754.294922 179.08548 12326.958008 180.101379 6087.647461 188.070328 100561.085938 188.087631 3062.664551 189.123596 4091.613525 194.081085 4190.29248 205.063293 2855.649414 207.117432 3174.074707 220.111572 49897.875 222.126572 2423.448975 230.094986 5109.490234 234.127823 23724.904297 244.111618 19561.257812 261.138397 7182.489258 279.147797 2366.387451 284.295319 3014.793213 289.178223 2641.47998 289.216949 2705.768799 290.116577 29398.398438 307.143066 22113.740234 307.191772 3061.97168 307.226532 5518.377441 307.263062 3593.361084 325.093506 10079.670898 325.154449 25453.486328 325.232391 3517.188965 325.269562 5339.561035 325.319977 5904.17627 END IONS BEGIN IONS TITLE=CCMSLIB00016353831 PEPMASS=329.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCOP(=O)(O)O INCHI=InChI=1S/C13H17N2O6P/c16-13(17)12(14-5-6-21-22(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=NEPGKTXLESIEEH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353831 SCANS=10804 52.887981 4433.694336 64.670662 5353.907715 67.164772 5337.171387 77.03965 6179.375488 92.551826 13126.922852 98.984413 21397.556641 100.03965 96938.234375 115.054703 10727.369141 118.065262 62469.257812 130.065002 153129.34375 130.074646 8951.455078 132.080673 398631.78125 142.02655 49618.109375 142.065308 13563.033203 143.073151 22349.203125 144.044266 14980.210938 144.068787 11027.344727 144.080612 610338.8125 146.05983 1096526.375 146.096222 34843.382812 152.837311 5753.451172 156.08046 105395.703125 157.075546 13052.813477 158.084061 9688.929688 158.096085 209148.140625 158.109436 9180.375 159.091461 15868.852539 160.075424 25557.722656 168.080597 108673.140625 170.060028 70414.710938 170.083008 9547.255859 170.096207 7065.287109 183.131729 5932.546875 185.094116 6482.547363 185.107132 283989.625 185.124008 12479.773438 187.122681 15368.439453 188.02507 14342.881836 188.035248 43208.773438 188.043045 24054.433594 188.070343 5559492.0 188.098602 27696.876953 188.105667 36276.367188 188.115448 11941.970703 198.016006 202116.796875 202.085968 51653.867188 203.117325 20863.595703 214.086014 13270.473633 218.27832 5611.691406 231.087631 10741.206055 231.112381 1763646.25 265.072449 6625.774414 283.083679 951383.6875 329.089111 723813.1875 335.667328 5757.964355 END IONS BEGIN IONS TITLE=CCMSLIB00016353832 PEPMASS=329.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCOP(=O)(O)O INCHI=InChI=1S/C13H17N2O6P/c16-13(17)12(14-5-6-21-22(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=NEPGKTXLESIEEH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353832 SCANS=10805 51.25808 1728.709839 52.07402 1817.842773 59.948849 1891.260742 62.406239 2000.574097 65.234863 1990.775391 67.485031 2261.480957 72.081131 2859.899414 78.767937 2159.531982 80.491692 2668.204834 82.271477 2727.485352 85.085541 2190.061279 86.096893 12511.241211 89.804932 3001.414062 92.552818 7312.544434 98.096207 3343.219238 100.11219 3159.8479 101.10733 4268.958008 115.561462 3008.212646 144.080017 3160.768066 151.075363 15571.032227 157.132919 8821.09082 164.106949 3178.839355 168.138077 7973.175781 198.168091 6997.50293 207.062225 2349.887939 208.882248 2425.74292 215.964859 2741.355713 229.15509 5873.046387 241.07605 6582.545898 243.99617 16140.331055 248.164124 2463.929443 254.887299 2738.955566 255.996338 8060.352539 256.2742 4807.38916 264.872894 4728.03125 269.164948 3996.968994 271.088776 6295.447266 273.022034 6670.944336 282.881317 5807.23877 284.125977 9899.918945 287.080627 126983.039062 297.066162 3461.585693 297.288452 4714.19043 311.309784 4450.235352 315.07547 690714.1875 329.091125 1017752.9375 329.15799 4715.56543 329.177032 14107.18457 329.222626 5557.401855 329.244354 3716.255615 329.279449 12514.683594 329.316254 26688.787109 END IONS BEGIN IONS TITLE=CCMSLIB00016353833 PEPMASS=351.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCOP(=O)(O)O INCHI=InChI=1S/C13H17N2O6P/c16-13(17)12(14-5-6-21-22(18,19)20)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15H,5-7H2,(H,16,17)(H2,18,19,20) INCHIAUX=NEPGKTXLESIEEH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353833 SCANS=10806 56.2449 2108.046875 60.595798 2134.970947 63.272789 2622.829102 92.546989 4311.342285 92.553253 20087.421875 96.005768 3693.541016 98.60994 2252.870361 100.075462 3116.701904 104.971153 2491.772217 113.752823 2774.036133 120.966103 235148.5 120.975067 7098.254395 123.028427 4870.288574 130.049347 3069.058105 130.064957 29842.185547 131.033203 3645.253174 132.080124 12944.977539 133.084259 3816.968994 138.975449 3578.597656 140.031708 12849.993164 140.672485 2506.682617 144.080521 34202.914062 144.100815 5719.275879 145.083923 3641.978271 146.059723 39611.335938 147.062698 9071.203125 148.063477 3119.201416 158.05957 10556.768555 158.083237 36558.320312 158.095657 10385.371094 160.075424 3512.648926 164.007935 304745.09375 164.018967 2981.348145 166.085678 9059.286133 167.991882 3197.310791 168.080551 14557.09375 173.070267 7388.178223 176.007965 6619.595703 181.072784 4003.305908 181.89212 2847.199707 182.01886 4336.915527 182.057312 142052.75 182.07103 2309.137939 183.091064 11354.035156 185.107086 9261.775391 188.053009 6076.0 188.070206 169673.28125 188.082748 3385.514893 188.087448 5134.817383 189.073761 25907.490234 190.0755 13711.982422 199.086533 7715.032227 203.116653 3791.29541 204.065109 9131.040039 205.034744 4698.161621 207.088272 6371.999023 209.105942 2741.706299 210.051987 208881.578125 210.08136 3705.161621 214.082413 3061.35376 217.096344 3867.426514 219.997879 33024.375 220.096207 45458.710938 225.099197 92789.140625 229.097015 8108.481934 231.112579 25390.455078 245.091522 10467.790039 253.038712 6738.962402 253.09407 983608.125 263.101868 12413.251953 271.104553 77262.28125 286.947052 2801.918945 289.116882 15223.545898 291.095581 9982.917969 305.065613 42899.128906 305.111603 16127.883789 333.060913 3821.493652 333.10376 3987.071533 351.07077 736913.8125 351.104309 17572.119141 351.1698 10390.342773 END IONS BEGIN IONS TITLE=CCMSLIB00016353834 PEPMASS=387.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19N2O8P/c1-8(25-26(22,23)24)13(15(20)21)17-12(14(18)19)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,16-17H,6H2,1H3,(H,18,19)(H,20,21)(H2,22,23,24)/t8-,12?,13+/m1/s1 INCHIAUX=DHHIIRZJZTUXJX-LIOMOQFTSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch3_P3_E9.mzML:scan:2517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353834 SCANS=10807 51.89109 1687.793213 59.240299 2005.6073 69.3815 2357.462158 78.578918 2326.426514 84.371483 2028.418457 87.301033 2170.041748 92.55191 2567.30249 94.711197 2238.572754 96.29258 2254.732422 144.080597 12561.249023 146.059799 47180.5 161.608185 2309.429932 165.20517 2301.346436 169.10939 2152.638672 170.059875 3193.448486 183.091736 7753.214844 188.05275 3815.231934 188.070328 174090.625 188.088028 5279.438965 200.031998 3018.069092 220.081085 2352.182373 239.732986 2482.020264 241.261505 2326.813965 243.112381 6273.813477 289.117767 33635.78125 303.466797 2752.036377 311.989258 2393.456787 341.087921 8249.746094 343.106506 3030.738281 353.460266 2721.05835 END IONS BEGIN IONS TITLE=CCMSLIB00016353835 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H25NO3/c1-3-4-5-6-7-9-12(2)17-15-13(16(19)20)10-8-11-14(15)18/h8,10-12,17-18H,3-7,9H2,1-2H3,(H,19,20) INCHIAUX=AJTRCIOBIWVMCF-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353835 SCANS=10808 50.35128 370178.875 50.769192 393280.71875 52.483299 366341.0 57.070728 985278.375 63.028992 412443.75 64.280701 479184.5 71.086166 2092675.125 85.101639 1642940.375 89.143967 402505.0 92.552338 959475.125 105.757782 490824.6875 136.039246 93192968.0 137.058792 462060.375 137.257935 443872.25 149.162262 454583.46875 154.049759 38276704.0 193.375015 521069.1875 262.180328 1170556.0 280.190277 12955402.0 280.223419 435349.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016353836 PEPMASS=201.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NNC(C)=O INCHI=InChI=1S/C11H24N2O/c1-4-5-6-7-8-9-10(2)12-13-11(3)14/h10,12H,4-9H2,1-3H3,(H,13,14) INCHIAUX=AZCQQQRKPFTDDV-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353836 SCANS=10809 52.360821 1534.198486 57.070702 2316.707031 59.65276 1776.162231 71.086151 5490.912109 75.056 118427.265625 75.059662 1753.210083 76.200417 1837.505737 80.142464 1741.300049 85.101646 4928.909668 88.11261 1885.49585 92.552757 12394.960938 110.759949 1525.007812 113.656052 1804.129395 114.127991 1847.397339 116.579079 1578.892456 128.106842 4315.208984 128.143341 3695.709229 139.067352 3462.397949 140.0168 1623.175415 143.154495 3529.724121 149.984558 2067.097412 156.119003 7872.991699 183.123108 2335.562744 184.205872 6389.28418 198.01796 2017.043945 201.123734 3502.287598 201.158981 3052.035156 201.176788 30432.105469 201.196365 10170.138672 201.232376 6922.165527 END IONS BEGIN IONS TITLE=CCMSLIB00016353837 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-7-8-13(2)16-14-9-11-15(17)12-10-14/h9-13,16-17H,3-8H2,1-2H3 INCHIAUX=GGPMRYQQMCPJNC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:2348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353837 SCANS=10810 52.381729 24664.447266 57.07077 382212.8125 62.607262 34861.792969 65.039383 41146.042969 66.389381 29656.117188 66.630783 36630.417969 66.902847 29291.652344 71.086288 842857.0625 73.061958 31543.082031 77.084976 28175.632812 85.101761 646226.375 92.050171 149128.734375 92.553101 70121.851562 110.040367 58198.6875 110.044937 126755.273438 110.060364 20174962.0 111.044487 64167.671875 157.016724 31620.941406 175.928604 31247.193359 197.704666 31525.722656 236.200607 4736504.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353838 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-7-8-13(2)16-14-9-11-15(17)12-10-14/h9-13,16-17H,3-8H2,1-2H3 INCHIAUX=GGPMRYQQMCPJNC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353838 SCANS=10811 50.385921 311767.25 53.88763 381277.5 55.580509 301133.84375 57.070728 5479483.5 71.086243 12182844.0 75.531273 353334.53125 85.101784 8332519.5 92.050003 2622789.5 92.547821 903505.3125 92.554047 1635594.625 93.033783 528358.0625 110.04451 1480230.25 110.060318 262323328.0 111.044083 910448.125 137.083008 980235.0 137.262756 391719.34375 236.200607 45501672.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353839 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-7-8-13(2)16-14-9-11-15(17)12-10-14/h9-13,16-17H,3-8H2,1-2H3 INCHIAUX=GGPMRYQQMCPJNC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:2728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353839 SCANS=10812 57.070751 815035.875 57.073639 24864.794922 59.049389 54243.214844 65.039032 125827.257812 65.973648 18189.421875 67.733566 20451.037109 71.086273 2181541.5 85.101753 1782543.375 92.049957 313495.90625 92.266403 23010.667969 92.552788 58422.75 109.052437 52883.773438 109.28463 21005.806641 110.026772 74710.695312 110.031517 22463.988281 110.039993 129067.96875 110.044647 445960.8125 110.047867 382688.65625 110.060364 62869376.0 110.072632 291779.0 110.076332 411614.25 110.080727 164118.25 110.08503 99503.976562 110.089607 61034.675781 110.096657 26927.0 110.098503 43399.414062 111.044197 95323.3125 118.517487 28235.402344 119.463127 27210.582031 133.945877 30291.650391 136.075897 54952.222656 137.0793 33047.679688 182.965256 21761.076172 186.199341 21712.798828 198.624985 23817.753906 236.15123 143013.90625 236.200638 24178536.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353840 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-3-4-5-6-7-8-13(2)16-14-9-11-15(17)12-10-14/h9-13,16-17H,3-8H2,1-2H3 INCHIAUX=GGPMRYQQMCPJNC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353840 SCANS=10813 50.346741 55930.257812 57.07053 196727.765625 62.05751 52375.613281 63.150181 54996.691406 65.039093 58599.738281 69.707481 51262.890625 71.086227 522716.125 85.101761 382303.53125 92.050056 97621.296875 92.550133 236124.1875 92.556427 106804.03125 110.060303 10955640.0 111.727966 66412.789062 136.882187 64284.683594 144.220535 71478.0625 218.896744 75732.0625 236.200409 1952647.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353841 PEPMASS=492.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H37N3O5S/c1-5-6-7-8-9-10-15(2)26-18(16-11-13-17(29)14-12-16)21(30)27-19-22(31)28-20(24(32)33)25(3,4)34-23(19)28/h11-15,18-20,23,26,29H,5-10H2,1-4H3,(H,27,30)(H,32,33)/t15?,18?,19-,20+,23-/m1/s1 INCHIAUX=AWSXCDAHSRCBDY-GOZAEMQXSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353841 SCANS=10814 54.694752 225567.3125 57.07085 174912.203125 58.50108 53141.113281 70.065941 478826.84375 71.086327 311283.3125 85.101807 239611.765625 86.00666 191506.734375 92.553581 265405.65625 96.04483 113463.414062 106.065407 1094239.375 106.071907 98740.570312 110.060204 80395.367188 114.00103 10030121.0 114.037407 217564.03125 116.070419 122809.898438 122.060318 454227.65625 128.070526 86883.015625 134.059952 907407.8125 134.095947 142021.59375 137.005142 375585.46875 137.070847 203324.84375 139.020477 131536.734375 144.174561 12268277.0 146.060471 113194.71875 158.062683 68461.328125 160.042389 1065472.625 160.169388 96213.53125 162.054947 357750.875 163.02066 142026.5625 165.065765 811307.0625 166.032059 64541.839844 167.080811 149807.453125 174.054962 404411.53125 178.031937 186927.3125 180.047409 1239683.125 183.075958 65928.96875 184.206329 72816.039062 185.091843 68877.445312 189.068832 79356.460938 190.033173 101074.890625 190.048965 385347.25 191.016052 88334.679688 192.048141 99079.828125 193.060181 492552.21875 194.026901 102015.703125 206.026825 279111.0625 208.042511 2928122.5 209.037933 122012.351562 211.053589 63374.804688 211.071121 1176246.875 215.048172 155771.65625 216.101822 205454.265625 222.045853 76974.570312 227.046158 114901.578125 230.189514 93293.3125 232.205704 3653628.75 232.22937 142487.375 234.021194 665149.1875 248.200348 1823420.0 255.04187 136025.03125 275.084473 312161.5625 277.099487 124399.554688 303.078217 138468.828125 305.094757 284338.8125 307.109589 82381.351562 321.088898 536219.6875 321.122864 123065.773438 331.074707 68548.265625 349.084839 984530.6875 376.124817 80416.90625 449.795654 71264.210938 492.248657 4520303.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353842 PEPMASS=492.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H37N3O5S/c1-5-6-7-8-9-10-15(2)26-18(16-11-13-17(29)14-12-16)21(30)27-19-22(31)28-20(24(32)33)25(3,4)34-23(19)28/h11-15,18-20,23,26,29H,5-10H2,1-4H3,(H,27,30)(H,32,33)/t15?,18?,19-,20+,23-/m1/s1 INCHIAUX=AWSXCDAHSRCBDY-GOZAEMQXSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353842 SCANS=10815 50.759739 70419.921875 54.694592 318109.3125 57.07061 183674.359375 67.575256 86788.4375 70.06572 346108.40625 71.086182 318946.28125 84.342934 88594.273438 85.101669 283965.4375 85.775917 85349.71875 92.548561 158063.265625 92.554817 316439.40625 98.536301 98297.1875 106.065407 733503.9375 110.692497 95289.539062 114.001053 10578074.0 114.037331 185795.734375 122.060371 595011.5 134.059952 895039.875 137.005325 447633.78125 137.070923 214634.71875 139.021591 153858.671875 142.159485 117363.492188 144.174576 14206386.0 147.833664 98067.742188 160.042526 1136485.0 162.054871 391466.21875 163.021637 119047.914062 165.066132 951340.75 167.082581 143680.84375 174.05455 235840.8125 178.031967 277797.59375 180.04747 1005974.625 183.075104 129944.132812 190.050049 420982.90625 192.048462 133897.359375 193.06073 675851.375 206.026733 304494.34375 208.042435 3216404.0 211.070908 1424223.375 215.049057 207412.015625 216.101379 219347.015625 230.189941 242514.265625 232.205734 2212639.0 234.021805 730221.9375 235.081741 95750.835938 235.122238 118318.867188 248.200623 2065891.625 255.04335 137884.34375 275.083771 381261.21875 277.101868 214680.75 302.302582 101226.859375 303.079834 203057.890625 305.094543 417848.6875 321.089417 628329.625 330.726624 116043.476562 349.08493 1008957.1875 351.618683 99140.203125 492.251678 5951990.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353843 PEPMASS=476.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Nonanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H37N3O4S/c1-5-6-7-8-10-13-16(2)26-18(17-14-11-9-12-15-17)21(29)27-19-22(30)28-20(24(31)32)25(3,4)33-23(19)28/h9,11-12,14-16,18-20,23,26H,5-8,10,13H2,1-4H3,(H,27,29)(H,31,32)/t16?,18-,19-,20+,23-/m1/s1 INCHIAUX=XDJMCXNECOMXAI-JGSOXDTBSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353843 SCANS=10816 50.551411 1854.572632 60.38752 2093.636963 60.425529 2038.297363 79.416039 2600.182129 84.705063 2377.262695 86.000526 2585.346191 86.445389 2800.056152 92.550774 4087.428955 106.065536 16971.919922 126.133476 2435.666504 127.587257 2430.956787 144.176193 4090.997803 160.042709 5562.960449 164.05162 3022.770996 174.054535 6881.324707 192.047852 8111.876953 226.090225 2707.497314 232.205765 45597.261719 290.357422 3455.062744 404.929352 3227.437744 428.006195 3875.573486 476.258026 15890.795898 END IONS BEGIN IONS TITLE=CCMSLIB00016353844 PEPMASS=476.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Nonanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H37N3O4S/c1-5-6-7-8-10-13-16(2)26-18(17-14-11-9-12-15-17)21(29)27-19-22(30)28-20(24(31)32)25(3,4)33-23(19)28/h9,11-12,14-16,18-20,23,26H,5-8,10,13H2,1-4H3,(H,27,29)(H,31,32)/t16?,18-,19-,20+,23-/m1/s1 INCHIAUX=XDJMCXNECOMXAI-JGSOXDTBSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:3118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353844 SCANS=10817 52.915001 1942.155518 52.91626 1721.884888 52.91724 6039.432617 57.260349 2058.57959 60.349209 2270.278564 61.703381 2071.281982 61.958389 1999.501343 63.438091 2326.553223 71.086403 2471.98291 89.798668 2501.688477 90.958267 2748.170898 92.552437 5602.253906 106.065392 66193.828125 114.001038 5474.19873 118.065239 2903.552734 144.174576 12293.330078 155.651672 2986.087646 160.042496 16825.400391 164.052078 6198.657227 174.054764 18307.482422 192.047653 21901.005859 211.071884 3552.337402 232.205765 114738.796875 232.229416 4533.179199 246.687027 2733.872803 305.094177 3999.352051 350.116852 7267.782715 476.257202 129288.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016353845 PEPMASS=476.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-Nonanone (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H37N3O4S/c1-5-6-7-8-10-13-16(2)26-18(17-14-11-9-12-15-17)21(29)27-19-22(30)28-20(24(31)32)25(3,4)33-23(19)28/h9,11-12,14-16,18-20,23,26H,5-8,10,13H2,1-4H3,(H,27,29)(H,31,32)/t16?,18-,19-,20+,23-/m1/s1 INCHIAUX=XDJMCXNECOMXAI-JGSOXDTBSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353845 SCANS=10818 52.91468 111191.320312 52.917351 1123250.5 57.070728 132127.78125 70.065727 290343.0625 71.086189 300911.6875 77.368202 58385.59375 79.054863 211749.84375 85.101898 153197.140625 91.05481 196753.34375 92.548447 135321.359375 92.554024 120147.40625 96.044724 84587.1875 106.01506 63487.898438 106.065422 14826734.0 114.001053 1618746.125 114.037521 380022.28125 114.055077 83162.132812 118.065308 691752.0625 121.01088 208347.359375 130.064972 80613.046875 132.080978 75319.007812 137.071259 176423.28125 142.15889 153617.296875 144.174515 2742865.75 144.186081 90729.953125 146.059952 526679.375 147.025787 176609.71875 160.028946 119889.59375 160.04245 4377362.0 162.037079 163760.328125 164.052582 1938581.0 165.065796 598977.8125 167.081985 66396.242188 174.054764 6312934.0 175.021851 85126.164062 178.032578 108705.695312 183.07666 86446.773438 187.03447 77881.1875 187.052902 173769.734375 190.031601 200664.203125 191.081787 113722.890625 192.02182 104182.71875 192.047516 6475451.0 193.060745 523703.65625 200.105865 111347.140625 211.070938 838339.9375 215.048599 155791.015625 218.026947 396001.53125 232.157043 213233.953125 232.188034 518245.15625 232.205612 26891256.0 232.253494 195183.171875 236.037354 167550.203125 259.089722 401477.34375 261.10498 202370.15625 287.084839 162741.453125 289.101654 93685.546875 305.09491 374635.0625 308.83139 66443.171875 317.222412 97090.625 321.899292 79406.203125 333.088959 346640.84375 337.266937 63304.257812 340.68161 67834.078125 350.116211 1046143.25 468.92038 70899.625 476.257019 21650314.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353846 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1ccc(OC)cc1 INCHI=InChI=1S/C16H27NO/c1-4-5-6-7-8-9-14(2)17-15-10-12-16(18-3)13-11-15/h10-14,17H,4-9H2,1-3H3 INCHIAUX=SRMXRTQCLXNUQX-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch4_P4_E12.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353846 SCANS=10819 57.070709 7641773.5 59.09549 1778736.0 63.75901 1789670.25 66.601196 1561292.0 71.086166 17416600.0 73.310783 2142029.0 74.957527 1569626.25 76.268051 1791723.625 77.872971 1726733.625 80.711304 1982447.125 82.973671 1669293.875 85.101967 11237728.0 92.050087 3135828.25 92.553169 3872290.75 93.057747 2834202.25 108.82341 1860260.625 109.052467 64647836.0 109.058571 1254399.75 123.067757 2534014.5 124.057114 3522635.5 124.075783 620523264.0 124.442429 2158161.25 125.56752 1989526.375 173.550537 1846611.125 250.216156 186440112.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353847 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10(2)13-11(3)12(14)15/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=WESGYYVOJLHOSY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353847 SCANS=10820 50.343071 2527.613281 53.099411 2453.498291 55.1605 2739.041016 56.050381 18345.533203 56.448479 2569.88916 57.068211 5255.017578 57.070759 78256.859375 68.854271 2639.958984 69.070587 7710.659668 71.086273 180906.921875 71.090302 6145.837402 72.081642 4582.356445 73.011223 8018.353027 83.085907 3606.894043 85.101784 133686.03125 85.105957 2044.949341 86.096893 4948.595215 88.658157 2898.324219 89.042427 5591.320312 90.037773 89573.242188 90.043297 6144.731445 90.055511 1013807.0 92.550819 9886.604492 94.11261 2929.913574 98.993134 3620.281982 104.053146 6866.650391 118.068993 3829.858887 118.086731 3962.430908 129.103058 3426.840332 132.102066 9248.904297 151.474899 3485.82666 154.159225 16456.269531 170.176788 6002.088867 170.190338 62131.542969 173.136185 13160.858398 179.949921 3073.095459 184.206879 3640.212646 188.129211 5757.338867 188.146576 355251.6875 198.131134 7294.833008 199.009018 3448.64624 199.044113 4673.519531 204.109756 3263.723877 216.121109 6858.961914 216.142578 83730.359375 216.177643 181153.578125 216.196259 918394.0 228.99144 3600.960693 END IONS BEGIN IONS TITLE=CCMSLIB00016353848 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10(2)13-11(3)12(14)15/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=WESGYYVOJLHOSY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353848 SCANS=10821 53.546501 53683.617188 57.070759 1599233.625 57.073608 65978.28125 67.707512 53708.613281 71.086258 3689116.5 71.090271 120942.132812 74.592484 59029.125 85.101768 2993452.0 90.043907 127356.585938 90.055496 21299262.0 90.066917 93848.171875 92.550423 191330.5625 95.428917 63936.328125 99.767273 54258.765625 170.190231 1079074.0 205.282791 66109.054688 216.195618 19345518.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353849 PEPMASS=301.26 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-13(14(20)21)10-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18) INCHIAUX=TVJKCVSUTIUPAW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353849 SCANS=10822 57.07085 52512.558594 57.93692 14806.119141 58.06591 27280.748047 60.056469 510070.09375 60.5518 24506.615234 60.61657 14934.129883 63.95277 16132.888672 65.600029 16837.443359 70.065857 2243538.75 70.068932 31444.679688 71.049744 23479.375 71.086189 145159.59375 72.077393 36868.527344 72.08149 1236073.5 72.084831 24053.496094 75.313461 39203.25 82.252098 16447.033203 84.761742 17521.212891 85.101738 125049.445312 87.080261 31535.289062 92.552849 60018.570312 97.076477 389829.3125 98.060448 211797.921875 112.076134 223170.890625 112.087173 2341873.0 112.112106 179251.921875 113.071022 164050.21875 114.102791 4185408.5 115.086723 358888.625 116.062027 30064.666016 116.070778 3284029.25 116.088043 30377.482422 118.086403 223785.125 119.948601 18301.982422 128.081879 21287.064453 129.102295 382048.0625 130.089676 42378.664062 130.097427 2451456.5 132.080566 20101.992188 140.081787 121745.546875 141.065491 63584.226562 144.174484 174522.484375 156.174576 284733.625 157.096848 59294.832031 157.13269 27258.863281 158.092255 4130935.75 158.117172 778397.6875 158.130341 27262.982422 169.43779 20449.652344 174.111053 88844.367188 175.106873 346495.28125 175.119644 89338.773438 196.205673 329500.53125 198.207581 60300.964844 198.22142 3336391.5 223.216522 59091.871094 224.200439 169671.515625 238.226898 70282.5625 240.243027 63465.425781 241.227173 347833.875 242.160309 56631.445312 242.21106 7677892.0 255.254135 575325.4375 255.28157 26682.462891 257.269562 438839.5625 259.238159 24084.705078 265.237793 24507.8125 267.387482 20822.169922 283.248444 900120.5625 283.273529 51715.417969 284.232574 211546.890625 301.188904 103471.570312 301.201324 62644.648438 301.259216 18867572.0 301.331451 124346.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016353850 PEPMASS=301.26 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-13(14(20)21)10-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18) INCHIAUX=TVJKCVSUTIUPAW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353850 SCANS=10823 56.389759 19633.597656 57.070862 75718.015625 57.509899 21501.083984 58.066002 430857.09375 60.056492 236011.78125 60.345951 20497.451172 68.942123 21651.304688 70.062134 53580.097656 70.065857 879889.625 71.086327 151472.265625 72.08152 1106981.375 85.101646 146379.75 88.076027 21834.791016 88.514427 24278.373047 92.551086 83870.914062 97.076424 180580.46875 98.060463 92594.125 102.613693 20835.900391 110.469757 20182.259766 112.087196 1085983.75 112.093689 16971.144531 113.070999 85232.242188 114.102821 1755549.75 115.086739 122968.210938 116.070847 1275536.125 118.077721 57603.746094 118.086456 2343334.5 127.126938 23440.492188 129.10228 4706888.0 130.089798 23865.238281 130.097473 1104241.0 130.107269 41556.1875 133.54393 23776.738281 140.081802 59982.574219 144.174622 95050.851562 156.174606 3724828.5 157.096939 611845.0625 158.078674 35779.722656 158.092331 1828083.125 158.105881 50895.632812 174.111343 43193.425781 175.107544 2594893.5 196.206421 146249.359375 198.207794 29231.046875 198.221512 1523540.125 198.298721 21460.001953 202.179489 24257.15625 224.200699 73767.898438 238.226578 34122.472656 240.24234 35280.832031 241.226578 163741.0 242.211121 3008011.25 255.255417 194621.984375 257.26889 191767.3125 257.799805 23810.582031 283.249268 374952.21875 284.234039 66718.09375 301.176636 25740.130859 301.19046 37911.253906 301.254517 9900956.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353851 PEPMASS=301.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-13(14(20)21)10-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18) INCHIAUX=TVJKCVSUTIUPAW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353851 SCANS=10824 50.73365 8010.057617 52.7286 7521.368652 55.055359 7950.541016 57.070881 37522.476562 58.06599 264529.03125 60.05648 68829.765625 60.243721 8573.0625 68.031143 8664.389648 68.635277 8343.914062 70.06588 378005.8125 71.04995 8930.415039 71.086227 100201.335938 72.0774 17504.056641 72.08152 653697.375 72.085701 15616.056641 85.101639 73633.679688 85.790848 8122.427246 92.550667 29741.90625 97.076431 69436.484375 98.060593 38807.820312 112.087219 366495.5625 113.071098 26130.484375 114.102837 688474.125 115.086533 59038.257812 116.070847 591042.0625 118.065193 18509.390625 118.077713 28077.126953 118.086449 1424718.75 120.163437 10657.237305 129.102295 2725854.25 130.065125 92443.273438 130.097473 425073.15625 130.141617 11262.015625 132.044296 35632.636719 140.081863 23965.880859 140.476685 10043.143555 141.065796 19524.578125 144.080811 45519.976562 144.174759 36667.289062 156.174622 2102273.5 157.076096 608962.0 157.096481 317635.71875 158.060059 151902.109375 158.092316 655955.75 166.159088 17236.318359 170.191284 15762.400391 174.11113 19781.691406 175.087067 53537.253906 175.107574 1414599.125 185.106827 12559.4375 189.155151 10373.904297 196.20668 65494.523438 198.221527 508684.1875 198.240265 17072.691406 203.11763 15915.212891 216.636566 10516.143555 224.200531 27476.097656 226.647385 9796.494141 238.166977 10877.603516 241.226074 53260.878906 242.211105 1026866.25 255.251495 71609.773438 257.26944 37003.125 283.216797 1199227.125 283.247833 109338.078125 284.232849 28953.337891 301.252136 3826699.25 301.317688 15322.305664 301.330353 10359.776367 END IONS BEGIN IONS TITLE=CCMSLIB00016353852 PEPMASS=323.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-13(14(20)21)10-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18) INCHIAUX=TVJKCVSUTIUPAW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353852 SCANS=10825 57.416851 2074.974854 58.660049 2214.546143 65.800758 2151.608398 80.39196 2112.417969 92.550377 3301.132812 103.776848 2164.894531 135.05307 4337.145996 137.068939 3441.260986 138.052536 68209.429688 139.055893 17942.339844 150.063705 7426.513672 152.079254 8268.779297 162.063629 308550.0625 163.047256 4158.398438 178.082138 6109.189453 179.089935 5677.197754 180.074142 248022.265625 180.090729 5214.046387 196.205444 4981.152832 198.407852 2235.080566 201.878235 2634.029053 218.18779 12076.099609 244.174149 3114.471924 245.198059 3635.492432 246.181595 5557.966797 263.209045 108226.898438 264.162018 2856.318848 264.170471 2887.183594 264.192719 227736.09375 265.196564 16845.220703 277.235413 3049.925537 279.252777 3638.685791 281.219513 38878.226562 282.16864 9186.314453 282.222809 202848.671875 282.255432 4072.48584 305.230713 292475.6875 306.215027 12470.521484 323.241272 518459.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353853 PEPMASS=323.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-13(14(20)21)10-8-11-18-15(16)17/h12-13,19H,3-11H2,1-2H3,(H,20,21)(H4,16,17,18) INCHIAUX=TVJKCVSUTIUPAW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353853 SCANS=10826 51.89513 1740.869019 60.4837 1918.328613 60.987129 2176.787109 90.037727 7477.819824 90.65065 2085.127686 92.55291 3261.644287 113.513451 1801.015503 118.032356 9046.569336 136.075821 13139.945312 137.059967 11795.394531 137.079208 8035.508301 138.052856 6222.629883 138.063461 6239.775879 140.068298 5012.611816 147.04425 2443.500977 162.063675 78217.21875 165.884521 2547.329346 171.295807 1965.02832 179.07048 16343.020508 179.089096 2965.929932 179.334747 2275.121094 180.05806 3062.445801 180.060898 1643.280151 180.074097 86728.085938 196.097244 8461.917969 197.099472 6626.111816 216.178574 3120.455078 218.186676 4665.242676 224.162476 9433.726562 244.172623 27273.505859 263.208801 34035.828125 264.192932 57792.976562 281.220001 2767.205078 282.221344 6426.582031 305.230896 71769.023438 306.215759 3372.335205 323.17572 13652.533203 323.240509 188540.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016353854 PEPMASS=301.26 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-15(17)18-11-8-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19) INCHIAUX=NAZZDYKXFINWAH-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353854 SCANS=10827 57.07085 52512.558594 57.93692 14806.119141 58.06591 27280.748047 60.056469 510070.09375 60.5518 24506.615234 60.61657 14934.129883 63.95277 16132.888672 65.600029 16837.443359 70.065857 2243538.75 70.068932 31444.679688 71.049744 23479.375 71.086189 145159.59375 72.077393 36868.527344 72.08149 1236073.5 72.084831 24053.496094 75.313461 39203.25 82.252098 16447.033203 84.761742 17521.212891 85.101738 125049.445312 87.080261 31535.289062 92.552849 60018.570312 97.076477 389829.3125 98.060448 211797.921875 112.076134 223170.890625 112.087173 2341873.0 112.112106 179251.921875 113.071022 164050.21875 114.102791 4185408.5 115.086723 358888.625 116.062027 30064.666016 116.070778 3284029.25 116.088043 30377.482422 118.086403 223785.125 119.948601 18301.982422 128.081879 21287.064453 129.102295 382048.0625 130.089676 42378.664062 130.097427 2451456.5 132.080566 20101.992188 140.081787 121745.546875 141.065491 63584.226562 144.174484 174522.484375 156.174576 284733.625 157.096848 59294.832031 157.13269 27258.863281 158.092255 4130935.75 158.117172 778397.6875 158.130341 27262.982422 169.43779 20449.652344 174.111053 88844.367188 175.106873 346495.28125 175.119644 89338.773438 196.205673 329500.53125 198.207581 60300.964844 198.22142 3336391.5 223.216522 59091.871094 224.200439 169671.515625 238.226898 70282.5625 240.243027 63465.425781 241.227173 347833.875 242.160309 56631.445312 242.21106 7677892.0 255.254135 575325.4375 255.28157 26682.462891 257.269562 438839.5625 259.238159 24084.705078 265.237793 24507.8125 267.387482 20822.169922 283.248444 900120.5625 283.273529 51715.417969 284.232574 211546.890625 301.188904 103471.570312 301.201324 62644.648438 301.259216 18867572.0 301.331451 124346.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016353855 PEPMASS=301.26 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-15(17)18-11-8-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19) INCHIAUX=NAZZDYKXFINWAH-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353855 SCANS=10828 56.389759 19633.597656 57.070862 75718.015625 57.509899 21501.083984 58.066002 430857.09375 60.056492 236011.78125 60.345951 20497.451172 68.942123 21651.304688 70.062134 53580.097656 70.065857 879889.625 71.086327 151472.265625 72.08152 1106981.375 85.101646 146379.75 88.076027 21834.791016 88.514427 24278.373047 92.551086 83870.914062 97.076424 180580.46875 98.060463 92594.125 102.613693 20835.900391 110.469757 20182.259766 112.087196 1085983.75 112.093689 16971.144531 113.070999 85232.242188 114.102821 1755549.75 115.086739 122968.210938 116.070847 1275536.125 118.077721 57603.746094 118.086456 2343334.5 127.126938 23440.492188 129.10228 4706888.0 130.089798 23865.238281 130.097473 1104241.0 130.107269 41556.1875 133.54393 23776.738281 140.081802 59982.574219 144.174622 95050.851562 156.174606 3724828.5 157.096939 611845.0625 158.078674 35779.722656 158.092331 1828083.125 158.105881 50895.632812 174.111343 43193.425781 175.107544 2594893.5 196.206421 146249.359375 198.207794 29231.046875 198.221512 1523540.125 198.298721 21460.001953 202.179489 24257.15625 224.200699 73767.898438 238.226578 34122.472656 240.24234 35280.832031 241.226578 163741.0 242.211121 3008011.25 255.255417 194621.984375 257.26889 191767.3125 257.799805 23810.582031 283.249268 374952.21875 284.234039 66718.09375 301.176636 25740.130859 301.19046 37911.253906 301.254517 9900956.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353856 PEPMASS=301.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-15(17)18-11-8-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19) INCHIAUX=NAZZDYKXFINWAH-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353856 SCANS=10829 50.73365 8010.057617 52.7286 7521.368652 55.055359 7950.541016 57.070881 37522.476562 58.06599 264529.03125 60.05648 68829.765625 60.243721 8573.0625 68.031143 8664.389648 68.635277 8343.914062 70.06588 378005.8125 71.04995 8930.415039 71.086227 100201.335938 72.0774 17504.056641 72.08152 653697.375 72.085701 15616.056641 85.101639 73633.679688 85.790848 8122.427246 92.550667 29741.90625 97.076431 69436.484375 98.060593 38807.820312 112.087219 366495.5625 113.071098 26130.484375 114.102837 688474.125 115.086533 59038.257812 116.070847 591042.0625 118.065193 18509.390625 118.077713 28077.126953 118.086449 1424718.75 120.163437 10657.237305 129.102295 2725854.25 130.065125 92443.273438 130.097473 425073.15625 130.141617 11262.015625 132.044296 35632.636719 140.081863 23965.880859 140.476685 10043.143555 141.065796 19524.578125 144.080811 45519.976562 144.174759 36667.289062 156.174622 2102273.5 157.076096 608962.0 157.096481 317635.71875 158.060059 151902.109375 158.092316 655955.75 166.159088 17236.318359 170.191284 15762.400391 174.11113 19781.691406 175.087067 53537.253906 175.107574 1414599.125 185.106827 12559.4375 189.155151 10373.904297 196.20668 65494.523438 198.221527 508684.1875 198.240265 17072.691406 203.11763 15915.212891 216.636566 10516.143555 224.200531 27476.097656 226.647385 9796.494141 238.166977 10877.603516 241.226074 53260.878906 242.211105 1026866.25 255.251495 71609.773438 257.26944 37003.125 283.216797 1199227.125 283.247833 109338.078125 284.232849 28953.337891 301.252136 3826699.25 301.317688 15322.305664 301.330353 10359.776367 END IONS BEGIN IONS TITLE=CCMSLIB00016353857 PEPMASS=323.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-15(17)18-11-8-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19) INCHIAUX=NAZZDYKXFINWAH-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1113 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353857 SCANS=10830 57.416851 2074.974854 58.660049 2214.546143 65.800758 2151.608398 80.39196 2112.417969 92.550377 3301.132812 103.776848 2164.894531 135.05307 4337.145996 137.068939 3441.260986 138.052536 68209.429688 139.055893 17942.339844 150.063705 7426.513672 152.079254 8268.779297 162.063629 308550.0625 163.047256 4158.398438 178.082138 6109.189453 179.089935 5677.197754 180.074142 248022.265625 180.090729 5214.046387 196.205444 4981.152832 198.407852 2235.080566 201.878235 2634.029053 218.18779 12076.099609 244.174149 3114.471924 245.198059 3635.492432 246.181595 5557.966797 263.209045 108226.898438 264.162018 2856.318848 264.170471 2887.183594 264.192719 227736.09375 265.196564 16845.220703 277.235413 3049.925537 279.252777 3638.685791 281.219513 38878.226562 282.16864 9186.314453 282.222809 202848.671875 282.255432 4072.48584 305.230713 292475.6875 306.215027 12470.521484 323.241272 518459.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353858 PEPMASS=323.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-3-4-5-6-7-9-12(2)19-15(17)18-11-8-10-13(16)14(20)21/h12-13H,3-11,16H2,1-2H3,(H,20,21)(H3,17,18,19) INCHIAUX=NAZZDYKXFINWAH-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353858 SCANS=10831 51.89513 1740.869019 60.4837 1918.328613 60.987129 2176.787109 90.037727 7477.819824 90.65065 2085.127686 92.55291 3261.644287 113.513451 1801.015503 118.032356 9046.569336 136.075821 13139.945312 137.059967 11795.394531 137.079208 8035.508301 138.052856 6222.629883 138.063461 6239.775879 140.068298 5012.611816 147.04425 2443.500977 162.063675 78217.21875 165.884521 2547.329346 171.295807 1965.02832 179.07048 16343.020508 179.089096 2965.929932 179.334747 2275.121094 180.05806 3062.445801 180.060898 1643.280151 180.074097 86728.085938 196.097244 8461.917969 197.099472 6626.111816 216.178574 3120.455078 218.186676 4665.242676 224.162476 9433.726562 244.172623 27273.505859 263.208801 34035.828125 264.192932 57792.976562 281.220001 2767.205078 282.221344 6426.582031 305.230896 71769.023438 306.215759 3372.335205 323.17572 13652.533203 323.240509 188540.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016353859 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-3-4-5-6-7-8-10(2)15-11(13(17)18)9-12(14)16/h10-11,15H,3-9H2,1-2H3,(H2,14,16)(H,17,18) INCHIAUX=ICIDFQQGWGAWKY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353859 SCANS=10832 55.824039 11865.411133 57.07077 140272.328125 57.099098 12081.617188 58.07415 15413.383789 60.04528 20550.904297 60.80761 12405.369141 63.931141 13827.390625 69.070717 26177.636719 70.029404 22393.335938 70.062103 30696.330078 70.065903 550272.0 71.086273 407195.8125 71.090233 19300.089844 72.089546 32380.662109 74.024368 666750.1875 74.028648 30397.792969 85.101784 313221.71875 86.097008 1023361.125 86.105293 30950.359375 87.055878 1528152.0 87.094917 23133.693359 87.100227 488867.0625 88.039932 198259.546875 97.075798 20689.246094 102.049591 18394.486328 102.055328 887976.5 105.736229 14228.670898 114.128113 47695.070312 115.086823 382197.46875 116.03447 428860.59375 116.070831 900809.375 118.086563 36017.699219 129.102356 83727.546875 132.101913 641729.0 133.060776 3394029.25 133.105392 487952.34375 144.17453 165992.609375 175.107956 75180.820312 180.181625 18017.966797 196.206131 37241.023438 200.164383 2686329.25 213.196121 434406.46875 213.240265 298204.9375 241.227036 539664.6875 242.175598 105059.96875 242.211105 991006.75 259.201263 5436689.0 259.244232 2567517.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353860 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-3-4-5-6-7-8-10(2)15-11(13(17)18)9-12(14)16/h10-11,15H,3-9H2,1-2H3,(H2,14,16)(H,17,18) INCHIAUX=ICIDFQQGWGAWKY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353860 SCANS=10833 57.070919 176777.65625 64.808296 61053.542969 66.427849 35569.25 70.057922 66795.445312 70.06588 10578553.0 71.086243 456377.53125 72.081581 55505.019531 85.075569 33427.933594 85.101669 430970.15625 87.055794 88660.773438 88.076317 89022.984375 92.548607 83627.609375 92.554749 93577.289062 97.07637 113915.929688 102.055252 53899.121094 115.086807 3424684.5 116.070824 24802658.0 116.087639 137612.921875 122.835648 41422.84375 133.060318 277305.4375 133.105774 40822.832031 144.174606 6441799.5 162.468964 39123.601562 175.539719 46224.699219 196.205978 662442.4375 200.164551 206860.328125 214.216599 306056.15625 223.216446 48324.582031 241.227112 4796258.5 242.211166 8493074.0 259.180115 146385.34375 259.19458 188824.25 259.237701 30753008.0 259.294373 247410.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016353861 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-3-4-5-6-7-8-10(2)15-11(13(17)18)9-12(14)16/h10-11,15H,3-9H2,1-2H3,(H2,14,16)(H,17,18) INCHIAUX=ICIDFQQGWGAWKY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353861 SCANS=10834 50.818062 1648.706665 53.267658 1741.632812 61.516602 1977.0896 63.959679 1958.509277 66.903954 1972.896851 76.040024 4101.910156 92.551849 2924.025391 110.021523 4057.952393 110.071609 6217.582031 120.989792 10397.369141 121.629959 2296.31665 138.016098 128389.351562 138.052444 109760.390625 155.042053 3063.793945 156.076523 6723.644043 167.088623 2201.887939 178.156464 76319.84375 178.171997 4671.743164 192.172165 5252.895508 196.16684 16662.816406 196.269424 2106.312012 202.179489 9053.543945 218.1875 2512.810059 222.14621 317300.6875 235.197525 7010.657227 236.212906 4069.724121 237.194473 11332.738281 237.214066 3633.62915 240.138443 4272.836426 240.708252 2047.15564 246.146576 8234.094727 251.507492 2381.677002 263.173218 4731.860352 263.208893 24217.185547 264.192963 56199.023438 281.183563 338170.21875 281.219574 356131.71875 282.216675 9588.865234 END IONS BEGIN IONS TITLE=CCMSLIB00016353862 PEPMASS=260.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-4-5-6-7-8-10(2)14-11(13(17)18)9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=WHPZVWFICYYRAY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353862 SCANS=10835 56.050419 3266.310303 57.070789 22810.591797 69.070862 4117.320801 70.065903 56526.308594 71.069221 18952.121094 71.086273 52430.589844 72.090042 9334.121094 74.024361 54809.242188 74.06076 27882.429688 75.527328 2465.782959 83.08625 2507.81958 85.101799 35783.753906 86.097 66456.039062 86.10553 7008.937012 87.05587 24469.974609 87.095047 4588.845703 87.100304 43563.519531 88.039864 124175.515625 88.054802 2559.602295 88.059212 10540.050781 88.104134 8632.163086 90.037643 5446.708984 97.076248 2525.062988 102.055496 24003.578125 103.058807 5161.791504 106.049477 3133.908203 115.086838 39321.929688 116.0345 125342.070312 116.070847 108727.4375 116.090103 20757.867188 117.038078 2637.682129 117.066917 4758.790527 117.074318 39987.5625 118.0326 6232.710449 132.101761 21695.542969 133.06073 53557.207031 133.105469 28559.787109 134.044769 313920.09375 134.064835 23833.814453 134.081055 49552.230469 134.106781 23817.986328 144.174423 13430.745117 145.177856 18455.994141 180.561813 2759.118164 183.172165 1966.314941 197.208466 6766.447266 200.164261 24092.041016 200.201263 5881.569336 201.167801 51639.101562 212.236786 7885.808105 213.239471 4398.078613 214.179489 5122.637207 214.198685 8402.989258 214.244339 12574.65625 222.457199 2350.722656 227.815704 2348.479736 242.156189 5810.534668 242.23082 88972.648438 243.174835 4348.456543 243.18042 1691.547974 243.214676 155901.328125 260.182983 211858.15625 260.202728 26558.867188 260.223816 26419.792969 260.245697 225422.40625 260.279755 3968.624268 260.288666 3466.104004 END IONS BEGIN IONS TITLE=CCMSLIB00016353863 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-3-4-5-6-7-8-10(2)14-11(13(17)18)9-12(15)16/h10-11,14H,3-9H2,1-2H3,(H,15,16)(H,17,18) INCHIAUX=WHPZVWFICYYRAY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353863 SCANS=10836 55.437698 19666.615234 56.926899 20447.326172 57.070751 828002.625 57.072922 18021.013672 57.07357 28387.285156 58.07412 67491.617188 59.410568 21172.648438 60.045231 32131.669922 70.029617 78048.484375 70.065933 137662.515625 71.069206 49906.726562 71.086273 1954042.125 72.089638 185775.5 74.024353 3150212.75 75.027718 138378.546875 85.101753 1410454.125 86.104973 140012.4375 87.055847 2006018.125 88.039864 6468604.5 88.048912 46635.34375 88.052597 131718.65625 88.058937 554417.3125 88.063278 14649.495117 89.043167 67132.375 102.048317 36652.585938 102.055344 1251581.625 103.052231 39919.847656 103.058601 444710.5 115.086723 127358.007812 116.034439 6676044.5 116.070938 187851.5 116.090439 52496.589844 117.037758 292703.78125 117.074501 123538.109375 133.06076 4112061.0 134.017578 44007.910156 134.023804 114675.59375 134.044754 15798418.0 134.064301 1653109.75 134.071976 33291.03125 134.07486 31402.191406 144.174927 32885.695312 145.177979 45915.304688 166.534271 25895.087891 200.145279 56869.851562 200.164261 1426708.25 201.167755 4218417.5 213.195663 69472.328125 214.179489 230819.140625 214.199158 710372.9375 241.884003 31049.283203 242.210495 24966.738281 242.231247 162328.609375 243.178162 255384.59375 243.214706 458390.0625 260.128723 110849.085938 260.140076 57241.050781 260.184753 10039928.0 260.205597 6876385.5 260.243256 226564.859375 260.262787 63119.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016353864 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-11(2)15-12(14(18)19)9-10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=ZPCRIOCHAPDKSB-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:395 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353864 SCANS=10837 57.07066 8480.300781 59.918079 1674.873291 60.045151 2427.280518 67.055092 2112.689209 69.070679 3792.739258 71.08622 18329.279297 72.089706 2951.98999 73.970886 1792.440186 84.045021 16283.642578 84.081421 35704.769531 85.048218 3137.674316 85.084663 16210.950195 85.101707 16037.615234 88.022133 38285.738281 88.039787 42457.738281 90.037613 6630.763672 92.550537 7524.189941 92.555794 2213.979736 101.071388 2555.411621 102.055359 156028.15625 103.058517 2478.664795 105.069977 3130.550537 112.075447 2493.024658 116.070847 6442.42334 118.032204 2473.649414 120.011627 6422.867188 130.049866 81273.757812 130.086349 40614.195312 131.016098 3068.57666 131.053619 29551.476562 131.089722 27488.501953 132.047668 2845.068604 133.031372 3545.745117 144.174713 3657.626465 145.178558 3647.627686 147.076172 12002.56543 147.11261 3208.45874 148.003769 9165.129883 148.042511 133276.859375 148.060394 160793.90625 148.079453 5656.481934 150.058014 5215.098633 208.25148 2145.547852 211.224915 4020.405518 214.160873 3857.231445 214.179428 20289.201172 214.19809 2935.519531 215.183563 23685.769531 228.194626 2973.479004 228.215408 9224.712891 240.141739 13428.47168 256.245422 9497.585938 257.19339 2819.830566 257.203003 2756.265625 257.230011 24077.626953 274.143616 31900.316406 274.17865 16413.623047 274.200623 140879.78125 274.222961 46770.6875 274.256165 135508.328125 298.596313 2842.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016353865 PEPMASS=274.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-11(2)15-12(14(18)19)9-10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=ZPCRIOCHAPDKSB-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353865 SCANS=10838 54.103569 1856.127563 56.050282 2236.567139 56.473 1863.030029 57.070759 13730.425781 63.88224 2048.446289 69.070686 13831.331055 70.065689 7508.987305 71.069183 4794.626953 71.086212 29987.939453 72.089653 2683.756348 83.085876 8894.863281 84.044937 51160.855469 84.08136 183667.015625 84.088707 3456.859619 85.028687 3659.054443 85.048073 4878.769531 85.084671 91617.609375 85.10173 22629.476562 86.096771 2577.224365 86.104942 7301.199219 88.022049 55845.375 88.039818 11320.274414 89.042526 2563.381592 90.037666 19854.306641 92.551163 7318.990234 100.021744 5140.669434 101.071182 3264.278809 102.048607 2685.411133 102.055321 70445.3125 102.074387 2435.684326 102.091583 5339.667969 112.075699 3088.537354 116.071114 4675.415039 118.031937 11126.887695 120.011551 18266.109375 120.924438 7596.267578 129.102249 16337.077148 130.049866 219363.203125 130.058243 2553.749756 130.086258 213334.953125 130.095261 3525.796631 130.105759 8972.62207 131.015747 8273.544922 131.053375 78116.914062 131.089813 135669.109375 132.047775 8141.378418 133.031189 7703.59375 138.934814 3139.462158 144.17395 11382.90918 145.177856 17317.160156 147.076279 17519.623047 147.11264 14622.866211 148.042252 228077.34375 148.06015 104641.195312 148.079422 11873.797852 148.097122 3810.243652 148.116318 11113.361328 150.058319 19426.146484 160.042297 3053.94873 162.652145 2660.344727 176.987305 3747.23999 194.997772 11655.625 211.189087 3658.452393 211.224289 16282.322266 214.160965 6945.42627 214.180038 5968.288574 215.183731 11753.685547 224.219788 3336.717773 227.211761 3146.121826 228.195038 4481.126465 228.21434 21541.244141 228.2509 6332.855469 229.234787 8163.587891 256.246552 48975.742188 257.194977 8676.133789 257.229858 113490.585938 274.144958 6008.50293 274.181396 83466.960938 274.2211 130979.3125 274.255829 628116.25 274.280762 8779.995117 284.779266 2508.754639 END IONS BEGIN IONS TITLE=CCMSLIB00016353866 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-11(2)15-12(14(18)19)9-10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=ZPCRIOCHAPDKSB-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353866 SCANS=10839 52.042122 68685.679688 52.152111 81963.734375 56.050442 85283.148438 57.06823 108445.382812 57.070789 1321371.25 68.549553 116461.101562 71.086281 3148281.75 84.044991 11303478.0 84.081482 608056.75 84.59539 86480.382812 85.028954 234180.0 85.084671 386967.78125 85.101738 2363710.75 92.549393 194780.609375 92.555298 184802.671875 102.055351 11622992.0 119.814262 105993.40625 130.049896 28563136.0 130.077393 148485.171875 130.086136 892030.8125 131.033981 498161.28125 131.053223 440913.0 131.089905 512501.0 144.17482 113680.859375 148.060318 26885700.0 211.226944 109565.976562 228.195358 1787046.25 228.215912 99629.054688 254.709915 110632.664062 257.229889 394426.28125 274.200714 48900316.0 274.256744 1735431.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353867 PEPMASS=296.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-4-5-6-7-8-11(2)15-12(14(18)19)9-10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=ZPCRIOCHAPDKSB-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1058 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353867 SCANS=10840 57.543228 2247.656738 62.545959 1985.948853 62.773491 1639.632935 69.217079 1837.771118 70.065857 3090.388184 72.734657 1930.057373 83.060966 5629.115234 84.771507 1858.30603 91.054527 5382.034668 92.058029 2729.388672 92.549667 4145.3125 92.555054 3922.336426 95.06076 6436.184082 97.039902 3195.30249 110.071487 34420.011719 124.087227 9621.232422 126.10247 2458.367188 132.08049 3179.400391 133.084183 5309.614746 138.102112 5004.241699 141.127151 5965.322754 143.098587 5430.203125 146.059753 3517.150635 147.063293 3758.135986 152.031525 3349.494629 153.015625 7822.179199 156.076492 14656.56543 159.421677 2261.434082 170.09227 22274.914062 180.938248 2374.926514 182.091934 3317.270508 188.070816 4243.499023 189.073792 8332.046875 234.196259 5768.694336 236.211823 24297.904297 244.205963 2400.516846 250.173676 6000.349121 250.192261 10630.180664 250.227127 20897.744141 252.206833 3147.046631 252.243042 4439.32959 260.610443 2044.994507 269.239349 11665.521484 278.171844 132407.4375 279.120636 2863.872314 296.151154 8093.484863 296.183044 342999.25 296.235504 94618.1875 296.329437 2481.290527 319.198059 6173.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016353868 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-6-7-8-11(2)16-12(14(18)19)9-10-13(15)17/h11-12,16H,3-10H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=ZUVRCSFONGICLC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353868 SCANS=10841 56.05035 181802.9375 57.070801 817447.9375 68.30336 270130.40625 68.306534 132872.9375 71.08625 2148474.5 75.77343 168469.328125 84.045029 20301850.0 84.081467 988134.8125 85.029007 534005.25 85.101799 1667432.125 87.696983 129302.078125 92.552643 515990.40625 98.188133 140133.0 101.071358 4995457.0 102.055511 1502819.625 116.554031 165893.796875 129.102539 214695.421875 130.0298 909602.375 130.049942 128586120.0 130.086487 1172418.875 144.174728 1926549.625 147.067123 152810.375 147.07634 13679394.0 148.060104 266163.59375 180.600723 151845.9375 210.185074 3255714.0 219.048965 159873.671875 227.211563 13914255.0 246.633545 160550.40625 256.190216 5396411.5 256.223022 184578.9375 256.228271 181660.765625 273.155151 870255.1875 273.16748 541462.875 273.21698 102758928.0 273.26532 446082.21875 273.279053 603871.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016353869 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-6-7-8-11(2)16-12(14(18)19)9-10-13(15)17/h11-12,16H,3-10H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=ZUVRCSFONGICLC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353869 SCANS=10842 56.050442 109885.234375 57.070801 645628.625 59.743919 63279.695312 61.84565 68456.640625 68.303131 175021.125 70.066017 94438.117188 71.086288 1751563.0 84.034416 113270.773438 84.045029 15341829.0 84.081398 4464612.5 85.02903 336438.15625 85.101822 1272837.125 88.039932 166285.40625 88.528893 118005.265625 92.553757 344949.65625 94.839272 95497.625 101.066261 49167.117188 101.071342 3957075.25 101.078133 124494.671875 102.055443 1795691.375 102.091652 188562.75 112.039742 130357.257812 112.07592 221374.65625 112.700531 98257.554688 116.07093 175433.109375 122.967056 87685.179688 129.06572 132639.46875 129.10257 480112.125 130.029663 689055.375 130.049973 97774328.0 130.076401 201230.203125 130.086243 4458291.5 130.095947 199405.4375 144.174637 1899982.875 147.059448 131641.109375 147.067032 104803.492188 147.076355 10652869.0 147.113052 410272.90625 148.060333 188989.34375 171.076309 117758.0625 182.189957 117763.226562 185.058563 94247.9375 210.18512 2485765.75 210.221436 193026.078125 214.180115 894524.1875 215.026276 95182.867188 227.211594 11314342.0 228.232208 199866.578125 235.941284 93641.828125 247.140854 95005.25 253.18718 87298.8125 255.242737 652822.4375 256.190765 4481343.0 256.226959 1166363.375 273.138336 238257.390625 273.155609 688210.9375 273.168213 500926.90625 273.217133 82177464.0 273.251892 6757546.0 273.27887 503998.0625 273.313934 137554.640625 273.349091 123600.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016353870 PEPMASS=295.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-3-4-5-6-7-8-11(2)16-12(14(18)19)9-10-13(15)17/h11-12,16H,3-10H2,1-2H3,(H2,15,17)(H,18,19) INCHIAUX=ZUVRCSFONGICLC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353870 SCANS=10843 67.183907 11872.763672 73.79805 18196.886719 81.018951 51711.207031 92.546494 13586.742188 92.551407 97164.804688 103.001251 12931.025391 115.789124 16261.029297 123.052994 15715.360352 124.037003 1247130.0 124.045433 23945.689453 124.050262 17459.34375 151.035889 18940.367188 151.047592 375081.71875 152.01918 27465.853516 152.031708 807020.5625 169.057785 53715.40625 199.2659 14980.375977 233.199234 32332.607422 249.193619 100024.054688 250.177094 127569.664062 251.209473 172532.171875 277.188324 4198342.5 278.172272 1050875.0 278.216705 17816.810547 295.130249 70182.15625 295.198883 9552655.0 295.268433 65952.25 296.18161 16072.049805 319.199066 28821.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016353871 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-4-5-6-7-8-10(2)12-9-11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=BABSFRYMRNUBDC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353871 SCANS=10844 57.07077 1132472.875 61.998219 34134.335938 65.558899 26411.117188 70.208092 27793.09375 71.082176 43960.945312 71.086288 2719017.75 71.092087 42970.523438 76.03109 53025.851562 76.040024 11235223.0 79.734192 30951.029297 80.572098 33178.332031 85.101791 2135311.0 90.037621 132686.75 92.549393 68881.109375 92.554443 48787.304688 103.073532 30547.792969 118.032303 240803.84375 156.174515 132249.171875 160.076355 40691.332031 174.130981 62275.453125 178.612991 34029.894531 202.127197 115982.757812 202.180023 6630515.0 202.194427 117366.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016353872 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-3-4-5-6-7-8-10(2)12-9-11(13)14/h10,12H,3-9H2,1-2H3,(H,13,14) INCHIAUX=BABSFRYMRNUBDC-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353872 SCANS=10845 57.07077 3650069.0 71.086304 9134840.0 71.090317 333019.3125 71.977142 148315.703125 72.279167 147527.140625 76.040039 34877108.0 85.101807 6882254.5 92.551208 1249103.125 127.608124 149952.875 156.174942 438134.40625 202.180069 21939622.0 210.98526 161136.4375 221.301071 156814.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016353873 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H32N2O3/c1-5-6-7-8-9-10-13(4)17-11-14(19)18-15(12(2)3)16(20)21/h12-13,15,17H,5-11H2,1-4H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1 INCHIAUX=XXJAEBFORQZBNT-WUJWULDRSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353873 SCANS=10846 55.055031 250702.21875 57.070801 618912.375 58.06308 269257.53125 58.06599 6785432.0 71.086288 1958286.75 72.077393 369358.5 72.081497 10406290.0 72.084839 172114.546875 72.085663 270325.9375 75.310822 206370.234375 83.51902 139007.765625 85.101646 1375210.5 92.549637 447960.1875 99.868271 132013.984375 118.086411 34985108.0 129.082245 495790.15625 129.102249 73100840.0 129.128113 249284.328125 156.174561 54880568.0 156.200806 389936.09375 157.097046 8332779.5 157.107193 102342.351562 175.107559 36435888.0 202.179642 185501.28125 242.210464 223267.546875 255.242355 1215721.875 301.248108 87946728.0 301.320374 640784.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353874 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H32N2O3/c1-5-6-7-8-9-10-13(4)17-11-14(19)18-15(12(2)3)16(20)21/h12-13,15,17H,5-11H2,1-4H3,(H,18,19)(H,20,21)/t13?,15-/m0/s1 INCHIAUX=XXJAEBFORQZBNT-WUJWULDRSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353874 SCANS=10847 53.777851 451839.03125 57.068378 474124.125 57.070869 2236374.0 58.06601 13562128.0 62.974949 539459.75 67.895081 503473.90625 70.06588 1340584.0 71.086258 3800676.75 72.077408 603807.5625 72.081497 24017862.0 75.310867 493242.53125 82.151321 468320.75 82.60685 554689.0625 85.101738 2622396.25 86.474327 555450.25 92.551529 788473.75 104.580582 513606.5 110.529404 524442.75 112.087212 1326175.875 114.10273 3556522.25 116.070976 1688340.25 118.086456 80679912.0 129.10228 160682416.0 130.097748 1964727.25 156.164566 1896880.875 156.174591 129615256.0 157.097046 20851466.0 157.109634 1271091.75 158.092224 1948035.375 175.10759 88908848.0 198.221832 2150343.25 242.211014 4991256.5 255.242386 3036911.0 301.248108 204119520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353875 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-3-4-5-6-7-8-12(2)18-14(15(19)20)9-13-10-16-11-17-13/h10-12,14,18H,3-9H2,1-2H3,(H,16,17)(H,19,20) INCHIAUX=GUHUQOGWEWJDKR-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353875 SCANS=10848 50.58979 104494.554688 50.974171 102916.726562 57.07095 578624.0625 58.06601 324560.15625 59.052071 318531.8125 70.552979 418808.75 71.086166 1399092.75 71.089699 138263.90625 71.25666 120801.1875 76.046387 127148.210938 78.796333 131428.65625 82.053978 530760.6875 82.318077 122298.265625 83.060966 9596033.0 85.101761 957459.9375 92.551147 479329.5625 93.045036 1228555.125 95.060837 10483752.0 95.069794 168161.046875 95.175903 129239.21875 100.466957 152299.90625 102.055748 173157.671875 110.055832 854012.5625 110.058983 583983.0 110.071571 94945848.0 110.084122 516858.1875 110.087334 633673.5625 111.055794 384861.53125 112.087173 9467570.0 138.066147 820003.8125 138.102463 2293042.5 139.050262 604332.875 144.174637 245595.59375 156.050568 473213.0 156.076675 65353004.0 156.174362 1536745.5 189.793243 168731.125 200.164337 362503.71875 223.150482 294189.375 236.162704 1078593.875 236.172394 964184.375 236.211838 132831784.0 236.251404 642903.75 236.261551 809623.25 238.207626 189007.640625 238.227417 12266343.0 244.132385 160189.734375 246.1987 161777.28125 264.206726 1212239.0 281.516083 144693.375 282.134766 337801.4375 282.152771 1423770.125 282.165619 1179426.75 282.217255 186273952.0 282.268524 796077.0625 282.28244 1204090.875 282.319183 231068.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016353876 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-3-4-5-6-7-8-12(2)18-14(15(19)20)9-13-10-16-11-17-13/h10-12,14,18H,3-9H2,1-2H3,(H,16,17)(H,19,20) INCHIAUX=GUHUQOGWEWJDKR-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353876 SCANS=10849 57.07103 815116.75 57.248699 403644.8125 57.999649 385787.90625 58.06591 739141.875 59.0522 623684.3125 68.811981 349956.0 70.261971 367624.25 70.553062 882786.4375 71.08625 3644886.75 81.045578 820407.8125 81.682793 439716.78125 82.049477 408121.0625 82.05368 1147932.5 83.060982 20630854.0 85.097557 466230.0 85.101898 3228651.75 87.272537 354649.8125 92.553169 779393.75 93.045082 2450416.0 95.060867 27153702.0 104.080978 394279.84375 110.051567 618184.4375 110.056023 1629057.75 110.071587 232250288.0 110.084213 886682.125 110.087387 1763332.75 111.055763 971751.0 111.669823 381119.6875 112.087227 22137500.0 138.066376 2559802.0 138.102371 6124688.5 139.050171 1061573.875 144.174911 557993.5625 156.076721 149763408.0 156.174622 3226875.75 160.158997 462752.90625 185.750595 447022.71875 200.164307 562059.9375 236.16301 2226205.0 236.211899 299439936.0 236.251419 941274.25 236.261658 2099597.25 238.227341 26604902.0 242.045731 514111.75 264.207306 2745891.0 282.152893 2987976.0 282.217316 392396352.0 282.267273 934730.375 282.282623 2897517.0 282.353424 590440.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353877 PEPMASS=244.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H]1CCSC1=O INCHI=InChI=1S/C13H25NOS/c1-3-4-5-6-7-8-11(2)14-12-9-10-16-13(12)15/h11-12,14H,3-10H2,1-2H3/t11?,12-/m0/s1 INCHIAUX=BWNMJDZNOWOFAL-KIYNQFGBSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353877 SCANS=10850 52.830318 214813.703125 55.055279 247118.9375 56.050369 3761911.75 56.426479 269078.3125 57.070789 4028890.25 60.828812 264937.28125 61.412849 220394.1875 63.257259 226864.6875 70.834663 215929.65625 71.086304 10033016.0 71.090271 378331.71875 72.081528 7827976.0 73.011383 838968.875 76.004562 245641.609375 85.101738 6627016.0 90.026176 791413.875 90.037758 103495112.0 92.550858 1573902.125 100.021896 621961.125 101.005821 652671.8125 118.032349 85832888.0 118.086456 7522807.5 128.804626 275844.15625 173.135895 1952563.875 198.221771 1681880.25 216.177948 23189870.0 244.172775 65103220.0 244.226852 14643391.0 253.74968 273539.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016353878 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H31NO2/c1-5-7-8-9-10-11-13(4)16-14(15(17)18)12(3)6-2/h12-14,16H,5-11H2,1-4H3,(H,17,18)/t12-,13?,14-/m0/s1 INCHIAUX=FZKVVLAWAVJSGL-HPNRGHHYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353878 SCANS=10851 56.097389 26045.570312 57.070728 463855.5 57.073292 38206.210938 59.311668 30897.416016 59.333408 28369.285156 64.559769 44301.46875 69.070679 243666.453125 71.086258 1217172.75 83.46756 31378.871094 85.101791 977710.5625 86.097008 14464566.0 86.107674 83670.9375 92.55275 41012.03125 114.127609 42349.949219 114.425797 35051.488281 132.101883 10282574.0 132.122437 63484.398438 195.757172 31688.888672 199.180618 161021.28125 212.237 3129990.25 213.195847 135313.0625 258.242462 22111952.0 258.287231 146534.671875 258.298798 185516.265625 258.331818 46022.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016353879 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H31NO2/c1-5-7-8-9-10-11-13(4)16-14(15(17)18)12(3)6-2/h12-14,16H,5-11H2,1-4H3,(H,17,18)/t12-,13?,14-/m0/s1 INCHIAUX=FZKVVLAWAVJSGL-HPNRGHHYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353879 SCANS=10852 54.208721 2248.297119 55.934158 2019.636108 57.07077 31965.759766 58.066002 1991.016357 64.559807 3484.414795 69.070717 14220.833984 71.086288 69405.039062 71.090263 2757.587402 85.101761 51001.480469 86.097008 759113.625 86.107681 4652.288574 89.04245 3751.261963 90.037613 4923.832031 92.550377 8223.183594 99.912872 2360.049316 104.053177 50279.714844 118.032387 5055.67334 123.116676 3286.318359 132.047806 30858.083984 132.101868 554713.8125 183.287354 2649.186035 197.531082 2378.584961 199.180679 3563.190918 212.23703 167229.6875 226.253433 3313.763916 229.268036 2290.887451 230.194489 4268.060547 240.141327 3393.608398 258.154114 14983.676758 258.18692 39735.683594 258.242523 1308086.0 258.285309 8909.495117 258.300232 8795.12793 END IONS BEGIN IONS TITLE=CCMSLIB00016353880 PEPMASS=273.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-10-13(2)17-12-9-8-11-14(16)15(18)19/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=IBBUYWWEQZTNQR-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353880 SCANS=10853 50.486351 17274.623047 56.050308 31451.96875 57.07074 132272.984375 59.178089 15774.601562 60.55196 17410.582031 68.312447 26566.560547 70.06588 216144.96875 71.086273 290918.6875 84.039772 34519.085938 84.044998 898421.75 84.081383 5297214.0 84.085327 78020.109375 85.028893 19493.255859 85.065353 49171.84375 85.101784 265239.59375 85.217323 18577.478516 86.097229 33442.1875 88.040047 47220.496094 101.071281 197804.921875 101.107819 29107.171875 102.055206 109407.773438 102.091766 83709.703125 106.852097 22210.119141 112.075943 135644.78125 113.059921 32441.234375 116.070663 25096.193359 129.102295 543254.5 129.112 24939.238281 130.049911 5489807.0 130.05777 75206.117188 130.086273 6469098.5 144.174622 513537.59375 147.076294 654206.375 147.112671 527536.0 149.59404 21672.619141 153.745514 21314.679688 162.172638 18762.335938 196.20517 32328.550781 210.18573 140558.703125 210.221252 325302.59375 213.196671 18158.576172 214.179916 129770.6875 223.216278 125028.773438 223.763702 21977.439453 227.211792 670864.1875 227.24588 105565.84375 228.231705 164691.28125 237.230896 53214.910156 255.242722 959908.8125 255.269974 41413.269531 256.190277 223619.9375 256.226746 2097806.75 256.24884 28915.527344 273.216675 5421446.5 273.252655 10527769.0 273.278351 194569.828125 273.313202 94298.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353881 PEPMASS=273.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-10-13(2)17-12-9-8-11-14(16)15(18)19/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=IBBUYWWEQZTNQR-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353881 SCANS=10854 50.904072 39312.269531 56.050301 36708.363281 57.070751 200534.390625 68.302994 86476.632812 71.082527 63505.769531 71.086243 463182.875 84.045021 4713214.5 84.048973 93481.492188 84.081413 639777.625 85.028923 143789.953125 85.101784 413708.625 85.365341 36501.316406 92.548309 76969.734375 92.55368 94163.734375 101.071274 1091445.125 102.055344 402222.09375 109.518211 44057.800781 112.075897 60105.101562 112.165077 39222.550781 114.425667 45739.484375 129.102493 89842.320312 130.049927 31421536.0 130.070206 187195.03125 130.086304 653788.375 133.194672 42733.953125 144.17453 503263.84375 147.059158 67639.984375 147.076324 3606370.5 147.112946 96104.15625 148.06044 63942.597656 182.190979 62805.765625 192.069489 43997.0625 192.488556 53554.351562 196.921127 38446.160156 197.744659 42946.863281 202.419617 37542.074219 209.970322 53376.097656 210.184952 787117.8125 227.211578 3889723.0 240.485809 43550.746094 248.875443 44372.203125 255.242111 105428.695312 256.190338 1493305.125 256.226562 170221.234375 273.155609 216125.125 273.167694 157136.0625 273.21701 30097998.0 273.249237 1322219.375 273.278961 190923.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016353882 PEPMASS=295.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-10-13(2)17-12-9-8-11-14(16)15(18)19/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=IBBUYWWEQZTNQR-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353882 SCANS=10855 54.63652 2747.995117 56.654949 2507.548096 73.807083 10522.890625 75.292679 2890.72168 83.569107 2454.586914 83.615013 2569.698486 84.081322 4910.54541 92.549713 8013.40332 92.555031 5372.925781 93.170082 2489.980225 94.749878 2547.631592 107.238861 2488.454346 115.291122 2525.782959 134.057083 8002.242676 142.534348 2491.82959 152.068085 300240.875 169.094711 43845.042969 203.184311 2915.718994 210.221573 3883.572998 249.229568 44368.539062 259.215118 7011.834473 277.188629 13047.552734 277.224365 33765.667969 278.208649 35500.585938 295.165039 29832.628906 295.180267 19966.693359 295.235107 4948954.5 295.305267 29837.900391 302.027069 3353.305664 313.244568 4540.272949 END IONS BEGIN IONS TITLE=CCMSLIB00016353883 PEPMASS=273.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-10-13(2)17-14(15(18)19)11-8-9-12-16/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=AQOLXBHNHLFUNE-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353883 SCANS=10856 50.486351 17274.623047 56.050308 31451.96875 57.07074 132272.984375 59.178089 15774.601562 60.55196 17410.582031 68.312447 26566.560547 70.06588 216144.96875 71.086273 290918.6875 84.039772 34519.085938 84.044998 898421.75 84.081383 5297214.0 84.085327 78020.109375 85.028893 19493.255859 85.065353 49171.84375 85.101784 265239.59375 85.217323 18577.478516 86.097229 33442.1875 88.040047 47220.496094 101.071281 197804.921875 101.107819 29107.171875 102.055206 109407.773438 102.091766 83709.703125 106.852097 22210.119141 112.075943 135644.78125 113.059921 32441.234375 116.070663 25096.193359 129.102295 543254.5 129.112 24939.238281 130.049911 5489807.0 130.05777 75206.117188 130.086273 6469098.5 144.174622 513537.59375 147.076294 654206.375 147.112671 527536.0 149.59404 21672.619141 153.745514 21314.679688 162.172638 18762.335938 196.20517 32328.550781 210.18573 140558.703125 210.221252 325302.59375 213.196671 18158.576172 214.179916 129770.6875 223.216278 125028.773438 223.763702 21977.439453 227.211792 670864.1875 227.24588 105565.84375 228.231705 164691.28125 237.230896 53214.910156 255.242722 959908.8125 255.269974 41413.269531 256.190277 223619.9375 256.226746 2097806.75 256.24884 28915.527344 273.216675 5421446.5 273.252655 10527769.0 273.278351 194569.828125 273.313202 94298.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353884 PEPMASS=273.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-10-13(2)17-14(15(18)19)11-8-9-12-16/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=AQOLXBHNHLFUNE-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:932 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353884 SCANS=10857 50.904072 39312.269531 56.050301 36708.363281 57.070751 200534.390625 68.302994 86476.632812 71.082527 63505.769531 71.086243 463182.875 84.045021 4713214.5 84.048973 93481.492188 84.081413 639777.625 85.028923 143789.953125 85.101784 413708.625 85.365341 36501.316406 92.548309 76969.734375 92.55368 94163.734375 101.071274 1091445.125 102.055344 402222.09375 109.518211 44057.800781 112.075897 60105.101562 112.165077 39222.550781 114.425667 45739.484375 129.102493 89842.320312 130.049927 31421536.0 130.070206 187195.03125 130.086304 653788.375 133.194672 42733.953125 144.17453 503263.84375 147.059158 67639.984375 147.076324 3606370.5 147.112946 96104.15625 148.06044 63942.597656 182.190979 62805.765625 192.069489 43997.0625 192.488556 53554.351562 196.921127 38446.160156 197.744659 42946.863281 202.419617 37542.074219 209.970322 53376.097656 210.184952 787117.8125 227.211578 3889723.0 240.485809 43550.746094 248.875443 44372.203125 255.242111 105428.695312 256.190338 1493305.125 256.226562 170221.234375 273.155609 216125.125 273.167694 157136.0625 273.21701 30097998.0 273.249237 1322219.375 273.278961 190923.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016353885 PEPMASS=295.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-3-4-5-6-7-10-13(2)17-14(15(18)19)11-8-9-12-16/h13-14,17H,3-12,16H2,1-2H3,(H,18,19) INCHIAUX=AQOLXBHNHLFUNE-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353885 SCANS=10858 54.63652 2747.995117 56.654949 2507.548096 73.807083 10522.890625 75.292679 2890.72168 83.569107 2454.586914 83.615013 2569.698486 84.081322 4910.54541 92.549713 8013.40332 92.555031 5372.925781 93.170082 2489.980225 94.749878 2547.631592 107.238861 2488.454346 115.291122 2525.782959 134.057083 8002.242676 142.534348 2491.82959 152.068085 300240.875 169.094711 43845.042969 203.184311 2915.718994 210.221573 3883.572998 249.229568 44368.539062 259.215118 7011.834473 277.188629 13047.552734 277.224365 33765.667969 278.208649 35500.585938 295.165039 29832.628906 295.180267 19966.693359 295.235107 4948954.5 295.305267 29837.900391 302.027069 3353.305664 313.244568 4540.272949 END IONS BEGIN IONS TITLE=CCMSLIB00016353886 PEPMASS=276.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-4-5-6-7-8-9-12(2)15-13(14(16)17)10-11-18-3/h12-13,15H,4-11H2,1-3H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=QFPYYXOHXYOISN-ABLWVSNPSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353886 SCANS=10859 56.04763 24277.384766 56.050369 589416.9375 57.068169 20514.992188 57.07077 329044.4375 61.011421 259497.390625 61.014389 16597.947266 69.048683 33589.171875 71.086273 766946.8125 71.090263 31148.628906 74.024391 21450.578125 74.06073 36347.800781 77.006203 19416.695312 84.045113 18104.158203 85.029053 29873.537109 85.101784 563848.625 87.026756 185856.65625 90.037773 102376.101562 92.548973 43403.570312 92.555298 36324.425781 100.022163 29639.236328 102.055344 575421.8125 102.060402 12576.110352 104.038872 40017.0 104.053223 6121314.5 105.001038 26311.507812 105.037216 58566.007812 118.032516 37028.136719 132.047928 52302.105469 133.005066 17967.603516 133.011108 66072.023438 133.031769 10200014.0 133.047913 52086.855469 133.052704 63321.355469 150.008667 15302.007812 150.033508 56570.628906 150.058258 8692149.0 150.083572 60568.027344 182.190308 119477.851562 182.911011 15111.991211 189.325165 15024.066406 228.195831 136248.875 230.193558 1014299.25 276.135651 88699.6875 276.198853 15323372.0 276.261932 100948.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016353887 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-4-5-6-7-8-9-12(2)15-13(14(16)17)10-11-18-3/h12-13,15H,4-11H2,1-3H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=QFPYYXOHXYOISN-ABLWVSNPSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353887 SCANS=10860 56.05035 6983125.0 57.06815 715893.125 57.07077 9576094.0 68.521759 503322.65625 69.048767 672799.25 71.086273 20010376.0 71.090271 797816.9375 73.011391 4110296.5 85.101738 14984792.0 88.039673 778225.8125 90.03772 181984000.0 90.046692 625048.6875 90.049362 1531702.0 92.139717 393960.4375 92.377632 490085.625 92.553177 1414456.875 100.02195 54399284.0 100.029083 401130.46875 109.783852 494864.21875 116.070732 2236094.0 118.032303 77154032.0 132.047729 83494872.0 133.031647 6475646.5 150.058243 137101728.0 173.135727 2062212.625 214.537842 502090.625 215.251892 655424.125 216.156891 1082089.5 216.177872 25835984.0 226.161514 2549559.0 244.174561 610791.0 258.186646 705959.9375 276.198792 329590784.0 276.261627 2171582.75 END IONS BEGIN IONS TITLE=CCMSLIB00016353888 PEPMASS=298.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-4-5-6-7-8-9-12(2)15-13(14(16)17)10-11-18-3/h12-13,15H,4-11H2,1-3H3,(H,16,17)/t12?,13-/m0/s1 INCHIAUX=QFPYYXOHXYOISN-ABLWVSNPSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353888 SCANS=10861 51.822701 1632.42981 56.51836 2047.388306 61.211788 1721.723022 62.67157 1700.336182 77.31543 1993.520874 92.55117 7728.899414 110.071693 4891.479004 111.074493 3776.397949 111.942352 1911.171753 119.281311 1946.614258 123.41993 2003.661255 127.018608 5120.526367 129.816299 2186.244629 138.066208 6124.353516 145.874527 2051.128418 152.143799 3404.23999 153.146194 4649.37793 155.01355 4072.696777 155.092728 4408.140137 156.07663 11302.594727 172.040207 2698.307861 181.576965 2284.849854 230.193634 2640.916016 236.212265 2997.501953 237.216797 2840.41748 238.218353 3458.077637 252.175705 2441.180176 252.213211 7463.328613 298.154266 7456.986328 298.180969 388470.34375 298.217651 40306.761719 298.312408 4509.949707 298.346741 14452.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016353889 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-4-5-6-7-9-12(2)16-11-8-10-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=VRCGXARZUGAYQQ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353889 SCANS=10862 52.690029 47484.621094 52.890018 66499.710938 54.15612 46757.273438 54.4011 52997.085938 56.817848 51112.628906 57.07077 117018.960938 57.81625 50896.121094 64.80851 78680.929688 68.327347 64728.578125 70.065903 9444755.0 71.086304 301209.96875 72.081841 73399.132812 85.10183 230937.4375 92.548012 107501.804688 92.554428 193754.1875 101.356377 62588.910156 115.086899 602357.3125 116.070839 24713386.0 116.087708 136259.765625 120.538841 59944.59375 142.578857 65527.597656 144.162506 75323.234375 144.174637 6505783.5 196.20546 278927.28125 198.222824 82429.671875 214.2164 408830.59375 241.227219 1524521.75 241.250702 116289.0625 242.211227 2163301.5 259.237732 33433106.0 259.283417 169949.4375 259.294281 268365.0 266.538574 66671.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016353890 PEPMASS=281.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-4-5-6-7-9-12(2)16-11-8-10-13(15)14(17)18/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=VRCGXARZUGAYQQ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353890 SCANS=10863 61.633129 1667.807251 71.982658 7250.243164 72.986099 2079.863037 86.015419 25043.357422 87.012772 2105.859619 87.018669 8449.163086 90.976967 2744.450195 92.552887 13784.767578 119.52874 1840.452881 138.052429 120612.59375 138.063293 4741.25293 176.065582 6299.078125 177.068573 10832.972656 215.405502 2318.461182 263.209625 4974.942871 264.192871 26494.042969 281.191956 4112.359863 281.219604 176396.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016353891 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-4-5-6-7-9-12(2)16-13(14(17)18)10-8-11-15/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=RYYGVZXZTAHQEE-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353891 SCANS=10864 52.690029 47484.621094 52.890018 66499.710938 54.15612 46757.273438 54.4011 52997.085938 56.817848 51112.628906 57.07077 117018.960938 57.81625 50896.121094 64.80851 78680.929688 68.327347 64728.578125 70.065903 9444755.0 71.086304 301209.96875 72.081841 73399.132812 85.10183 230937.4375 92.548012 107501.804688 92.554428 193754.1875 101.356377 62588.910156 115.086899 602357.3125 116.070839 24713386.0 116.087708 136259.765625 120.538841 59944.59375 142.578857 65527.597656 144.162506 75323.234375 144.174637 6505783.5 196.20546 278927.28125 198.222824 82429.671875 214.2164 408830.59375 241.227219 1524521.75 241.250702 116289.0625 242.211227 2163301.5 259.237732 33433106.0 259.283417 169949.4375 259.294281 268365.0 266.538574 66671.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016353892 PEPMASS=281.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Nonanone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-3-4-5-6-7-9-12(2)16-13(14(17)18)10-8-11-15/h12-13,16H,3-11,15H2,1-2H3,(H,17,18) INCHIAUX=RYYGVZXZTAHQEE-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353892 SCANS=10865 61.633129 1667.807251 71.982658 7250.243164 72.986099 2079.863037 86.015419 25043.357422 87.012772 2105.859619 87.018669 8449.163086 90.976967 2744.450195 92.552887 13784.767578 119.52874 1840.452881 138.052429 120612.59375 138.063293 4741.25293 176.065582 6299.078125 177.068573 10832.972656 215.405502 2318.461182 263.209625 4974.942871 264.192871 26494.042969 281.191956 4112.359863 281.219604 176396.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016353893 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H29NO2/c1-3-4-5-6-8-11-15(2)19-17(18(20)21)14-16-12-9-7-10-13-16/h7,9-10,12-13,15,17,19H,3-6,8,11,14H2,1-2H3,(H,20,21) INCHIAUX=VNERJKKSLOPERY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353893 SCANS=10866 53.42791 46134.726562 53.664879 51213.777344 53.804749 47429.332031 57.068481 69550.8125 57.070782 717431.75 63.715919 52193.25 67.612221 56186.332031 71.08625 1728036.125 73.055603 88253.125 77.039452 124651.59375 85.101723 1551491.375 91.055367 96440.328125 92.551582 358656.28125 93.069702 68644.6875 103.054497 455453.03125 107.049477 354474.1875 117.026817 57576.398438 120.062782 295495.625 120.08091 44368608.0 131.039154 94856.625 131.049088 2114252.25 148.075363 111181.742188 149.059677 2322438.75 166.057098 236866.84375 166.086105 27665500.0 166.115356 176310.09375 246.195679 128909.375 246.221359 3067019.5 246.241104 73453.96875 292.157562 266482.625 292.226532 33883232.0 292.293884 190074.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016353894 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H29NO2/c1-3-4-5-6-8-11-15(2)19-17(18(20)21)14-16-12-9-7-10-13-16/h7,9-10,12-13,15,17,19H,3-6,8,11,14H2,1-2H3,(H,20,21) INCHIAUX=VNERJKKSLOPERY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353894 SCANS=10867 54.576519 94188.90625 57.070721 1037181.9375 71.082626 157314.109375 71.086304 2534756.0 71.682419 104286.523438 77.039322 142748.234375 79.054443 142292.59375 84.373848 88142.90625 85.101753 2174061.75 91.054909 148882.6875 92.548286 129656.390625 92.553352 195349.390625 102.055168 124301.851562 103.054428 824506.125 107.049431 453261.21875 120.058113 151717.953125 120.080963 65556012.0 120.095016 362252.40625 120.098488 388078.75 120.11454 118334.015625 131.049164 3000965.5 132.794815 120231.921875 149.059738 3757245.0 166.086151 36356156.0 183.745926 144900.78125 200.164322 354170.09375 204.600235 116701.679688 228.196304 187651.40625 246.221329 3909416.0 278.857208 136866.1875 292.226624 44335308.0 292.293976 273860.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016353895 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C14H27NO2/c1-3-4-5-6-7-9-12(2)15-11-8-10-13(15)14(16)17/h12-13H,3-11H2,1-2H3,(H,16,17) INCHIAUX=BEGMZEUYTAOFLU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353895 SCANS=10868 51.553341 283638.53125 53.562611 240333.71875 55.48233 278601.125 55.664398 306611.1875 55.678452 247929.953125 57.070709 3412094.25 57.072811 309262.5625 58.10001 264568.03125 60.552029 683859.5 70.065887 45752536.0 71.086243 6768553.0 85.101807 5104024.5 88.987953 298224.96875 92.548523 583060.5625 92.55452 762967.125 114.055656 430682.21875 116.064407 1669757.25 116.070831 96129928.0 116.087723 498872.71875 143.66243 328215.21875 196.206009 14309346.0 242.102036 440470.46875 242.130936 532558.5 242.159821 2429997.75 242.170273 2360205.0 242.211166 358996416.0 242.251831 1230886.0 242.262848 2623158.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353896 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N1CCCC1C(=O)O INCHI=InChI=1S/C14H27NO2/c1-3-4-5-6-7-9-12(2)15-11-8-10-13(15)14(16)17/h12-13H,3-11H2,1-2H3,(H,16,17) INCHIAUX=BEGMZEUYTAOFLU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353896 SCANS=10869 50.350231 316003.625 57.070709 4631518.0 60.551708 1310765.875 64.951721 428178.78125 70.06591 75418456.0 71.082527 876810.1875 71.086273 12351285.0 85.101784 9245779.0 90.03791 601410.0625 92.54911 744851.9375 92.554413 848308.9375 95.772713 377673.9375 96.802917 446774.3125 114.055458 1321046.0 116.070862 170009808.0 174.928284 494479.0625 196.205948 26410510.0 242.159805 3845418.0 242.169876 2871647.75 242.211212 588437184.0 242.250641 3419363.75 242.262894 4691077.0 242.306671 941042.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353897 PEPMASS=232.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CO)C(=O)O INCHI=InChI=1S/C12H25NO3/c1-3-4-5-6-7-8-10(2)13-11(9-14)12(15)16/h10-11,13-14H,3-9H2,1-2H3,(H,15,16) INCHIAUX=FBLPJBMWQOAQKD-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353897 SCANS=10870 51.03566 1661.67981 57.070549 5128.821777 57.87841 1557.481079 58.04417 1638.087402 60.042469 2447.057861 60.045231 34509.1875 70.39817 2045.013916 71.086197 12876.060547 85.101807 10416.975586 85.139847 1683.702637 88.039833 13451.147461 89.04232 4271.137695 92.553047 12539.792969 94.609879 1685.87915 106.050209 150980.328125 106.056412 2121.978027 109.167023 1956.339844 109.174561 2132.109375 112.991112 1818.754883 122.566277 1752.628784 158.099899 10955.442383 171.196457 1886.161621 180.855087 2210.108643 186.094757 16117.353516 186.185165 4625.04248 197.031372 1751.431885 204.104736 4413.242188 217.558563 1879.635254 232.100021 2718.431885 232.135651 5490.708496 232.190094 110469.078125 232.208755 10468.238281 251.08049 1863.778564 END IONS BEGIN IONS TITLE=CCMSLIB00016353898 PEPMASS=232.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CO)C(=O)O INCHI=InChI=1S/C12H25NO3/c1-3-4-5-6-7-8-10(2)13-11(9-14)12(15)16/h10-11,13-14H,3-9H2,1-2H3,(H,15,16) INCHIAUX=FBLPJBMWQOAQKD-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353898 SCANS=10871 56.47448 2273.694824 57.068531 1784.838501 57.070751 84173.921875 57.073589 3697.765381 58.04686 4446.717285 60.045238 522262.8125 71.083214 3464.564697 71.086273 196467.609375 72.08152 3383.314941 85.097237 2383.768799 85.101761 141613.21875 86.096947 25855.589844 87.100243 20069.898438 88.03199 4250.276855 88.035637 2404.003906 88.039864 237934.328125 89.042686 4383.364258 92.551193 8150.166992 98.961128 2565.38501 105.424538 2631.545898 106.035553 13594.489258 106.038727 14031.515625 106.044472 21665.880859 106.050194 1957441.5 113.626457 2944.98999 117.070358 9219.819336 118.086487 11899.776367 119.090111 5158.046387 129.102554 12400.325195 130.105621 16262.920898 133.032639 3663.939453 158.099182 3300.511963 168.174713 4906.11377 169.097336 5390.852539 174.091446 9834.71875 176.110352 8208.611328 177.587738 2949.665039 186.094528 4012.320801 186.185104 43686.492188 213.592407 3045.591797 214.158691 4570.117676 214.179565 29553.617188 232.140945 15664.390625 232.190598 1651830.375 232.239502 10511.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016353899 PEPMASS=246.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)O)C(C)O INCHI=InChI=1S/C13H27NO3/c1-4-5-6-7-8-9-10(2)14-12(11(3)15)13(16)17/h10-12,14-15H,4-9H2,1-3H3,(H,16,17) INCHIAUX=YXORNYFXHRVZSV-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353899 SCANS=10872 50.965919 144832.328125 56.05032 3355810.25 57.07077 2179917.25 67.302109 147137.984375 70.361748 189411.015625 71.08625 4995180.5 74.054657 302885.96875 74.06076 23545158.0 74.064133 395366.6875 84.045013 320388.59375 85.10173 3545799.5 92.552567 523832.0625 102.055351 26252256.0 120.02713 260198.171875 120.065689 55980312.0 200.200745 1743811.75 228.195389 3869981.25 246.206085 70312872.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353900 PEPMASS=331.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H30N2O2/c1-3-4-5-6-7-10-15(2)22-19(20(23)24)13-16-14-21-18-12-9-8-11-17(16)18/h8-9,11-12,14-15,19,21-22H,3-7,10,13H2,1-2H3,(H,23,24) INCHIAUX=NQHUZCNCUDNQJU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353900 SCANS=10873 56.05027 42408.207031 57.070629 123586.921875 70.066299 25444.095703 71.086304 359316.28125 74.024368 1068347.0 85.101799 244972.90625 89.254898 21833.460938 90.035873 20824.142578 92.552696 77958.632812 99.921379 25935.886719 102.048462 45324.546875 102.055367 1621068.375 102.060707 24080.433594 102.062477 29668.53125 116.070663 29034.431641 117.05761 54995.59375 118.065559 276807.0 130.065506 42832.398438 132.080795 8670703.0 132.088593 142377.734375 138.55246 23690.736328 142.06517 59189.195312 143.072617 68726.460938 144.080765 790285.5625 144.174667 533110.625 146.059937 4698705.5 146.083771 32821.347656 159.091721 270395.96875 160.075882 53099.488281 170.059891 293919.375 188.035248 114030.195312 188.042297 66423.539062 188.07048 14320635.0 188.105484 107550.117188 200.164368 6642257.5 205.097 303654.28125 223.638443 26403.734375 237.847458 28501.916016 273.2164 84431.25 285.232208 302989.5 314.211395 268554.625 331.153687 51923.648438 331.237518 6657063.0 331.319061 39021.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016353901 PEPMASS=331.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H30N2O2/c1-3-4-5-6-7-10-15(2)22-19(20(23)24)13-16-14-21-18-12-9-8-11-17(16)18/h8-9,11-12,14-15,19,21-22H,3-7,10,13H2,1-2H3,(H,23,24) INCHIAUX=NQHUZCNCUDNQJU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353901 SCANS=10874 56.05048 130914.757812 57.070728 634327.9375 63.577309 103748.953125 71.086258 2010199.25 74.024368 5861987.5 74.028641 227919.203125 85.101784 1273033.875 92.552872 333068.46875 99.127449 124974.226562 102.055359 9637257.0 102.062431 142525.9375 104.768799 117928.585938 115.054779 232162.109375 117.057449 281577.71875 118.065392 1950684.375 130.065079 317951.375 132.060272 271311.8125 132.080795 44409132.0 138.781799 135143.046875 142.064713 326446.0625 143.072769 224733.890625 144.044327 228975.421875 144.080658 4476524.5 144.174637 2472670.0 146.059952 25824088.0 159.091766 1750256.0 160.075516 463548.90625 170.060089 1655288.25 188.0354 557278.5 188.042343 405275.40625 188.07048 73351728.0 188.105499 538327.5 200.164368 30390790.0 205.097046 1349515.125 209.781311 131475.546875 285.231903 1469659.5 314.21106 1168802.75 331.157318 207835.359375 331.237457 30339768.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353902 PEPMASS=353.219 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H30N2O2/c1-3-4-5-6-7-10-15(2)22-19(20(23)24)13-16-14-21-18-12-9-8-11-17(16)18/h8-9,11-12,14-15,19,21-22H,3-7,10,13H2,1-2H3,(H,23,24) INCHIAUX=NQHUZCNCUDNQJU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353902 SCANS=10875 55.5355 7599.687012 69.096642 8138.935059 73.708641 9855.261719 88.303383 13035.00293 92.550713 67781.796875 96.006088 13021.144531 164.85939 8972.549805 166.155792 15421.102539 178.156326 1235060.0 181.073532 12781.371094 182.057449 673950.1875 196.167038 265036.03125 210.052277 491814.59375 219.183762 20784.650391 222.146118 3528732.75 223.153915 12320.735352 227.079361 18541.546875 240.156906 30127.808594 263.172089 33591.925781 280.43454 8405.577148 285.231873 10610.824219 307.213531 14994.457031 332.830658 9539.521484 335.20816 44364.671875 353.219299 4086027.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353903 PEPMASS=308.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-14(2)19-17(18(21)22)13-15-9-11-16(20)12-10-15/h9-12,14,17,19-20H,3-8,13H2,1-2H3,(H,21,22) INCHIAUX=KXIZMVGSBYSUOY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353903 SCANS=10876 52.291279 16559.865234 57.070789 160311.609375 70.887657 23547.753906 71.082611 38082.828125 71.086273 511926.65625 74.632912 18767.027344 85.101761 418055.375 91.054832 71871.671875 91.088593 17710.982422 92.548363 40418.230469 92.553818 42541.917969 95.049713 40820.085938 119.040947 36025.210938 119.049316 663648.1875 121.064812 31447.160156 123.034927 42594.78125 123.044167 1488321.375 123.053467 25234.023438 124.416603 19516.761719 136.075607 6310993.5 136.096985 56460.085938 144.174606 251263.640625 147.04393 1402206.75 165.054504 10334287.0 165.082901 59709.207031 182.081055 5645321.5 262.216156 910780.0625 262.244385 39329.671875 308.14798 63983.335938 308.221558 10175535.0 308.277527 45945.988281 308.295654 84968.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016353904 PEPMASS=308.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-14(2)19-17(18(21)22)13-15-9-11-16(20)12-10-15/h9-12,14,17,19-20H,3-8,13H2,1-2H3,(H,21,22) INCHIAUX=KXIZMVGSBYSUOY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353904 SCANS=10877 55.47998 154127.09375 57.068508 197811.125 57.070789 2042483.125 58.32822 147701.34375 61.652969 201994.75 71.086281 5482388.5 77.039513 258376.1875 77.053902 429637.59375 78.531387 179800.078125 85.101761 3794718.75 91.054977 612772.8125 92.55014 568309.125 95.049469 338505.625 103.054573 194353.796875 119.040878 427141.1875 119.049316 7374168.0 121.065033 596165.0 123.044159 16291345.0 123.053528 352571.90625 136.075607 72271648.0 136.097061 516424.5 137.059372 277963.625 144.174545 3067230.25 147.043945 16176538.0 165.025742 666578.75 165.054504 114800048.0 165.083466 726189.0 171.799347 228600.53125 175.268387 284343.34375 182.081039 70251816.0 262.216156 10713622.0 262.244354 500998.75 291.19516 420600.71875 308.126923 350334.75 308.148254 984049.0 308.221558 144590624.0 308.279938 670129.0625 308.295288 1021031.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353905 PEPMASS=330.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H29NO3/c1-3-4-5-6-7-8-14(2)19-17(18(21)22)13-15-9-11-16(20)12-10-15/h9-12,14,17,19-20H,3-8,13H2,1-2H3,(H,21,22) INCHIAUX=KXIZMVGSBYSUOY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353905 SCANS=10878 56.621639 1982.361572 62.173531 1854.313477 69.598923 2277.58667 73.797211 1953.393188 75.990112 2245.436768 78.007027 2413.021973 82.54998 6593.796387 92.54895 3198.292725 92.554024 5161.760742 134.860291 2493.801758 153.389557 2358.27417 158.057571 6534.585449 159.041809 8034.94873 164.287338 2481.932861 165.113098 3617.20752 169.141434 2329.635498 187.037155 3799.584717 200.163223 2553.32666 204.063141 10355.120117 207.124527 2715.604248 223.153961 2700.495361 284.198029 5226.21582 295.524872 2564.578857 302.208679 4110.660156 312.193176 8994.352539 330.122284 11529.401367 330.203522 1418211.875 330.268463 7615.217773 330.285492 9431.392578 330.333923 4983.352051 END IONS BEGIN IONS TITLE=CCMSLIB00016353906 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C14H29NO2/c1-5-6-7-8-9-10-12(4)15-13(11(2)3)14(16)17/h11-13,15H,5-10H2,1-4H3,(H,16,17) INCHIAUX=QTBWFCQFNXRESN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353906 SCANS=10879 51.772652 203340.8125 52.993931 211682.515625 54.834702 225386.640625 55.055061 378137.625 56.05035 6254664.0 56.525669 200845.703125 57.070759 6408478.0 57.07365 247020.640625 60.397369 216320.0625 61.04237 266716.5 64.864983 258974.078125 69.070412 336572.84375 70.066063 288259.4375 71.086281 17615830.0 72.077309 331519.03125 72.081528 14060456.0 72.085739 373610.9375 73.011429 1499827.375 76.420601 241705.953125 83.086243 232901.609375 85.101761 13941184.0 88.686897 242632.359375 89.504662 300172.0 90.022774 461152.46875 90.026169 1218499.25 90.028481 1046337.0 90.037758 179009344.0 90.047089 885301.0 90.049408 1359490.25 92.549133 459807.875 92.554192 599534.5625 95.143517 222783.625 100.021767 1448607.0 101.000458 236437.171875 101.005829 1256323.75 102.991417 200633.859375 116.070992 288989.5625 117.073921 293308.625 118.010071 391741.40625 118.014778 1002900.6875 118.032333 153907744.0 118.045914 591786.0 118.049927 995661.4375 118.086433 14846106.0 118.095001 633259.4375 143.611771 237330.75 173.135559 3086285.0 198.221405 3560731.25 207.334579 289318.03125 216.177902 39545676.0 226.161087 379737.25 226.650604 246901.859375 230.467667 247138.421875 244.17276 107321072.0 244.22673 25552692.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353907 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)O)C(C)C INCHI=InChI=1S/C14H29NO2/c1-5-6-7-8-9-10-12(4)15-13(11(2)3)14(16)17/h11-13,15H,5-10H2,1-4H3,(H,16,17) INCHIAUX=QTBWFCQFNXRESN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch1_P1_E12.mzML:scan:431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353907 SCANS=10880 56.050339 449359.53125 57.06813 42863.238281 57.070751 510822.5 57.891659 17574.742188 59.961048 20052.685547 60.6716 18349.482422 61.042179 27902.996094 63.94416 16840.765625 69.070793 30376.167969 70.065903 24484.009766 71.069183 23807.931641 71.086273 1289787.625 71.090263 52804.664062 72.081497 668746.9375 72.084488 11550.220703 73.011398 81861.085938 75.740997 20001.115234 77.324631 19908.298828 85.101799 917041.0625 90.022903 32714.285156 90.026176 80997.703125 90.03775 12671853.0 90.046837 77289.21875 90.049393 94602.359375 92.548187 25243.009766 92.55323 39253.292969 100.022011 82014.828125 101.006042 99802.53125 116.071457 34235.109375 117.073982 29449.917969 118.01001 28623.791016 118.015007 58217.773438 118.032333 11393887.0 118.045868 65477.765625 118.049767 68823.273438 118.086433 793296.8125 173.135651 180590.375 174.944 20283.207031 188.598511 19434.003906 198.221939 157475.78125 199.151642 21045.386719 216.177917 2905408.5 244.1203 67457.710938 244.17276 8684725.0 244.226837 1604646.875 END IONS BEGIN IONS TITLE=CCMSLIB00016353908 PEPMASS=252.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCP(=O)(O)O INCHI=InChI=1S/C11H26NO3P/c1-3-4-5-6-7-8-11(2)12-9-10-16(13,14)15/h11-12H,3-10H2,1-2H3,(H2,13,14,15) INCHIAUX=HZPLIGLBCCPMKZ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353908 SCANS=10881 55.279419 2022.466187 57.034302 2594.92334 57.070721 11159.646484 57.073029 2157.186768 58.06591 3966.14209 58.659599 1890.795166 63.041759 2478.547363 71.08287 3403.558838 71.086243 26134.462891 72.0812 2510.331787 80.97419 4671.155273 81.070374 7496.013672 83.060913 40395.085938 85.101669 22275.949219 86.853577 2350.204834 92.103477 2363.169922 92.333893 2258.092285 92.552406 10552.636719 95.060791 40651.78125 97.005333 12837.657227 98.984253 4175.350098 99.109016 3651.728271 108.011436 12954.310547 108.021011 11147.594727 109.00515 214839.671875 109.011223 3360.949219 109.025757 8135.458008 110.070999 3095.140137 112.087151 54813.726562 112.112198 5062.795898 117.070198 3115.929443 123.116524 8390.084961 123.51181 2273.958984 126.021988 217537.578125 126.031273 1303661.5 126.039291 12590.74707 126.046227 11504.078125 126.050529 9181.347656 126.10257 34435.199219 127.014999 3501.634033 128.55867 2589.103027 135.192627 2838.202148 138.102341 26476.101562 140.143036 3036.004395 141.126968 8980.021484 152.037216 3129.001953 152.142838 7230.818848 156.174789 7457.651367 158.153915 3239.135986 166.118088 2693.343018 170.1539 24414.28125 170.189926 36560.90625 178.133804 2604.973633 192.149719 3721.216309 219.891632 3211.236084 234.196304 83121.320312 252.068466 23140.654297 252.122391 2704.234131 252.126709 4117.199707 252.171326 1312188.375 252.205963 407406.34375 252.24263 295974.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016353909 PEPMASS=274.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCP(=O)(O)O INCHI=InChI=1S/C11H26NO3P/c1-3-4-5-6-7-8-11(2)12-9-10-16(13,14)15/h11-12H,3-10H2,1-2H3,(H2,13,14,15) INCHIAUX=HZPLIGLBCCPMKZ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353909 SCANS=10882 55.805561 2715.340332 56.330662 2567.12085 61.208691 3270.715088 63.27457 2913.297363 68.537987 4109.569336 71.577232 2805.375732 79.140503 3001.63501 85.101479 3858.325439 88.406303 2915.177979 92.548813 9429.702148 92.554916 6070.698242 101.972023 4167.906738 102.091507 7132.12793 120.044327 5447.441406 121.065659 3971.115967 130.002747 18084.189453 130.086075 17808.1875 130.986832 48711.148438 139.111694 5152.255859 142.158768 6138.95166 148.013351 69953.226562 148.039062 29363.279297 148.09668 26721.513672 149.079514 3331.945557 162.013306 30369.203125 164.140747 5120.603027 169.45668 3437.997314 172.097107 5803.319336 198.888397 3194.279785 206.03952 58505.390625 210.103806 3448.779785 238.132156 7264.871582 240.098969 5267.567383 243.288925 4059.330078 246.122803 45954.414062 256.14325 317757.59375 272.136139 4579.319824 274.09021 26254.21875 274.106354 6660.191406 274.153717 2359018.5 274.23465 16000.673828 274.255096 10239.740234 292.164307 19728.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016353910 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H27NO2/c1-3-4-5-6-8-11-14(2)18-16(17(19)20)15-12-9-7-10-13-15/h7,9-10,12-14,16,18H,3-6,8,11H2,1-2H3,(H,19,20) INCHIAUX=IJRVRUFYSSVKSI-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353910 SCANS=10883 54.20961 47689.808594 57.068169 47971.5625 57.07077 1057895.625 58.065868 107156.21875 69.551712 82856.773438 71.086227 2363538.75 71.458138 71216.609375 77.039467 111258.0625 79.054771 754475.1875 79.059036 62016.199219 85.101753 1796706.875 88.941383 51450.636719 91.054604 56725.804688 92.550232 61842.414062 93.248352 49466.339844 95.0495 189208.265625 106.065422 7465613.0 107.049408 2983305.0 122.901466 58920.496094 123.044113 251117.46875 126.648369 57536.996094 135.016357 122834.617188 135.022552 377402.0 135.026871 222211.171875 135.043976 50316580.0 135.06102 345471.40625 135.065201 387101.53125 137.05925 70657.539062 142.15918 192549.109375 144.174805 553681.875 149.431381 64956.949219 152.045288 134902.625 152.07045 21325126.0 153.053528 130301.632812 156.174545 577693.0625 158.066956 54136.960938 163.075607 72963.601562 232.205551 2485519.5 232.228928 107438.195312 278.210999 26357586.0 278.273468 174403.90625 282.51651 62471.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016353911 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H27NO2/c1-3-4-5-6-8-11-14(2)18-16(17(19)20)15-12-9-7-10-13-15/h7,9-10,12-14,16,18H,3-6,8,11H2,1-2H3,(H,19,20) INCHIAUX=IJRVRUFYSSVKSI-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353911 SCANS=10884 54.557339 28439.59375 57.068409 40306.40625 57.07077 399166.46875 58.065979 316812.09375 65.996277 35073.824219 69.551407 39536.710938 71.082497 55787.359375 71.086273 872574.4375 77.039467 75054.132812 78.675949 31097.857422 79.054863 277605.46875 85.101753 711202.625 92.552162 124405.648438 95.049942 48169.363281 97.774261 33003.703125 101.870377 32164.894531 106.065437 3052814.5 106.075989 53059.195312 107.049454 1017758.8125 119.716904 40263.742188 123.044144 181587.75 127.071121 34957.472656 132.083694 41814.316406 135.022659 153319.4375 135.026901 105205.476562 135.044006 21468440.0 135.065247 154960.34375 137.059769 53236.378906 142.159256 62695.957031 144.174667 308432.3125 149.059586 58137.613281 152.045456 57510.953125 152.070526 10509320.0 156.17453 2398113.5 157.869308 38277.101562 163.0755 153097.1875 188.750244 37377.167969 232.205765 1095047.5 261.18454 64328.757812 265.657043 38052.597656 278.21109 15238667.0 278.273651 111491.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016353912 PEPMASS=300.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H27NO2/c1-3-4-5-6-8-11-14(2)18-16(17(19)20)15-12-9-7-10-13-15/h7,9-10,12-14,16,18H,3-6,8,11H2,1-2H3,(H,19,20) INCHIAUX=IJRVRUFYSSVKSI-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353912 SCANS=10885 73.257294 2129.665771 78.056847 1850.449463 90.157417 1860.252563 92.550163 6792.259277 92.555382 2635.263672 110.789101 2432.660156 128.047119 283325.03125 128.054123 4754.313965 129.021423 2229.846191 129.031143 100454.179688 129.03833 1761.395874 129.054947 3492.479492 130.062515 10810.333008 146.057831 6580.001953 147.041687 4780.96875 157.025925 155836.0625 166.156723 12636.654297 169.073837 6209.194336 174.090591 4074.395508 175.036591 21219.183594 182.552399 2585.946045 198.05246 4158.443359 203.197021 2119.923096 254.186768 2508.049805 256.20285 5390.180664 291.85199 2273.576904 300.166626 17349.337891 300.192841 563067.125 300.285583 3745.983643 300.325287 3884.223145 END IONS BEGIN IONS TITLE=CCMSLIB00016353913 PEPMASS=353.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H28N2O5/c1-3-4-5-6-7-8-13(2)19-15(18(22)23)11-14-9-10-17(21)16(12-14)20(24)25/h9-10,12-13,15,19,21H,3-8,11H2,1-2H3,(H,22,23)/t13?,15-/m0/s1 INCHIAUX=ZZXKJLBOUJCXOT-WUJWULDRSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353913 SCANS=10886 55.853661 14173.320312 56.765629 17733.041016 57.070759 453451.0 63.299259 14159.44043 63.951302 14064.763672 71.08625 1064705.25 71.089943 21469.566406 85.096611 29597.71875 85.101738 791870.8125 87.525169 17561.519531 88.087067 18385.087891 91.56794 15168.55957 92.552452 21538.939453 105.057793 19494.720703 106.041588 36521.496094 107.060699 18419.267578 108.044647 25861.75 117.044907 165341.265625 118.052498 19455.746094 120.044701 22776.515625 121.028412 16554.189453 123.406487 18969.8125 123.950447 15701.81543 133.051956 57143.0 135.055222 75596.445312 135.067673 24043.833984 136.039505 168208.65625 146.047241 30394.234375 148.038879 112963.023438 163.049454 62530.71875 164.034073 466000.1875 164.045853 14470.438477 168.028961 1203543.25 168.040237 25200.630859 180.998505 28222.066406 181.027283 116680.054688 181.060532 19235210.0 181.086243 112964.953125 181.094025 139697.6875 182.045029 31429.197266 192.028687 64270.722656 209.055084 40795.960938 210.039413 2433891.0 222.086761 19619.503906 227.019714 51989.558594 227.065857 7753312.5 268.091064 32451.214844 307.201202 273374.71875 353.206421 5231454.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353914 PEPMASS=353.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H28N2O5/c1-3-4-5-6-7-8-13(2)19-15(18(22)23)11-14-9-10-17(21)16(12-14)20(24)25/h9-10,12-13,15,19,21H,3-8,11H2,1-2H3,(H,22,23)/t13?,15-/m0/s1 INCHIAUX=ZZXKJLBOUJCXOT-WUJWULDRSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353914 SCANS=10887 50.553379 30845.042969 56.603901 30835.695312 57.070789 760285.0 71.086288 1919360.875 85.096649 57919.980469 85.101791 1487034.375 90.034233 50372.914062 92.551064 116799.8125 117.04512 326818.4375 118.052872 37422.847656 120.044373 61718.671875 120.05806 44196.078125 124.20871 37483.160156 126.812218 38807.09375 133.052124 105551.71875 135.055191 113813.382812 135.067596 42571.324219 136.038879 296037.5625 148.038986 244248.796875 152.033661 43105.34375 163.050232 87575.109375 164.034012 874056.8125 164.047104 69750.875 168.014297 65131.277344 168.028946 2252966.75 181.018097 87402.273438 181.027588 239175.0 181.060593 34416972.0 181.086533 186186.25 181.09404 201864.578125 181.122864 45349.269531 182.044388 44161.597656 192.028656 148634.0 210.018951 104662.96875 210.024719 88357.859375 210.039474 4351898.0 227.019821 119779.984375 227.065948 13592830.0 267.869202 41740.859375 268.092529 46382.808594 307.201172 455420.40625 353.117096 68258.773438 353.206604 9881642.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353915 PEPMASS=353.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H28N2O5/c1-3-4-5-6-7-8-13(2)19-15(18(22)23)11-14-9-10-17(21)16(12-14)20(24)25/h9-10,12-13,15,19,21H,3-8,11H2,1-2H3,(H,22,23)/t13?,15-/m0/s1 INCHIAUX=ZZXKJLBOUJCXOT-WUJWULDRSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353915 SCANS=10888 52.382019 1596.219604 53.92691 1712.815063 71.086212 2871.902588 80.742554 2426.951904 80.948441 2205.677734 83.16301 2261.753418 83.710342 1964.481323 92.551064 14544.165039 94.279152 2139.148682 115.823059 2314.405518 160.256378 2221.457275 181.060486 37424.875 191.976654 7430.341797 210.040451 3575.064209 227.065735 25034.449219 259.187256 2395.164062 326.845337 2416.704346 352.208527 2805.502441 353.206207 20601.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016353916 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C20H32N2O/c1-4-5-6-7-8-9-16(2)21-13-12-17-15-22-20-11-10-18(23-3)14-19(17)20/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3 INCHIAUX=YMCZOEBSVOWGNJ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:724 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353916 SCANS=10889 51.525661 3475.769287 56.999741 3406.460938 57.070759 3983.158447 58.065979 133908.265625 62.25909 3267.712891 71.086418 17023.287109 77.039711 4951.55127 80.002922 3320.050293 84.582153 3551.811523 85.101898 8105.382324 92.552757 6370.798828 104.280823 3189.10791 122.097168 4293.144531 130.065338 5457.23291 131.073166 5706.678223 132.065353 31587.515625 134.05983 36234.75 136.042618 5409.874512 142.159027 42388.328125 143.072861 13329.43457 146.026993 12424.984375 146.060074 26653.75 148.038559 4211.115723 148.075363 39970.023438 156.174606 1011153.125 158.059723 14112.845703 159.06752 56765.449219 160.075912 13158.225586 162.002151 5033.550781 162.026306 26875.121094 162.054779 3488644.0 162.090866 164035.34375 170.153305 4433.762695 170.190521 6448.501953 173.05748 2614.553711 173.070862 78103.757812 173.083496 3632.70459 174.03273 5479.698242 174.041748 5724.093262 174.056152 170481.96875 174.091171 2437679.25 174.123001 15873.558594 176.070328 271219.625 182.190109 13856.518555 190.073776 10008.067383 191.081482 99088.5 213.678024 4044.308594 220.205765 5358.686523 242.210938 4710.433594 276.140778 11148.552734 299.21048 3757.959717 317.221405 1306664.5 317.257874 431141.5 317.281158 11465.217773 END IONS BEGIN IONS TITLE=CCMSLIB00016353917 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C20H32N2O/c1-4-5-6-7-8-9-16(2)21-13-12-17-15-22-20-11-10-18(23-3)14-19(17)20/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3 INCHIAUX=YMCZOEBSVOWGNJ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353917 SCANS=10890 51.113602 235398.0 55.36018 204235.09375 57.070782 496763.25 58.065971 13933186.0 71.086143 1121397.125 72.081451 622898.25 72.368263 250726.5 75.478203 279410.78125 85.10157 643416.25 87.157356 260569.359375 92.552788 2116271.25 99.021843 250814.96875 100.112648 271191.0 104.049828 305390.0625 130.065872 875496.8125 131.072784 805001.875 142.064835 520236.21875 143.0728 2276748.25 144.080765 767212.6875 144.174561 646380.1875 146.096741 317631.46875 147.066986 439228.8125 147.07872 354182.34375 148.063187 371499.84375 148.075378 6275548.5 156.1745 118699760.0 156.200592 748163.8125 159.067657 8252482.5 162.054703 1235966.875 162.091064 24237180.0 170.19014 380477.71875 174.025314 329623.40625 174.032837 313070.09375 174.05928 2387686.75 174.091125 374981504.0 174.122238 2421012.25 174.139923 406555.90625 241.355331 316334.46875 317.258118 68034744.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353918 PEPMASS=317.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C20H32N2O/c1-4-5-6-7-8-9-16(2)21-13-12-17-15-22-20-11-10-18(23-3)14-19(17)20/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3 INCHIAUX=YMCZOEBSVOWGNJ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353918 SCANS=10891 51.572449 1608.186157 52.903568 1635.136841 53.44207 1814.310181 55.34536 1688.574097 58.065979 15960.499023 67.548073 1895.501587 72.047569 1790.409302 87.741524 1873.136353 92.548141 3783.993652 92.553391 5105.185547 107.647697 1875.288696 148.07576 6507.910156 156.174561 130455.085938 159.068008 6603.679199 159.587692 2183.829102 160.074677 4052.605957 162.054489 6653.280273 162.091019 28701.236328 170.190033 2855.233398 174.091141 423063.46875 179.695786 1999.002319 208.988617 2729.584961 240.819641 2629.78125 270.859344 2886.015869 317.222351 4476.728027 317.257812 87939.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016353919 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C20H32N2O/c1-4-5-6-7-8-9-16(2)21-13-12-17-15-22-20-11-10-18(23-3)14-19(17)20/h10-11,14-16,21-22H,4-9,12-13H2,1-3H3 INCHIAUX=YMCZOEBSVOWGNJ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353919 SCANS=10892 52.21019 3046.20166 53.544651 2728.407959 58.063511 3267.108643 58.065979 50731.46875 70.402901 3410.122314 71.086067 5611.219238 83.308922 4235.469238 92.550163 13225.34668 144.357437 3318.959229 148.075577 20491.982422 156.174484 473280.09375 159.067596 16707.759766 160.074203 4875.194336 162.054703 48334.5 162.090973 82230.398438 170.189011 3803.131348 174.059296 11620.654297 174.09111 1458586.375 174.121902 8519.351562 229.650482 4011.828613 242.23851 3546.736572 264.01004 3655.140869 294.646942 4082.107422 299.083557 3933.839844 301.346802 4268.200195 317.217712 13228.707031 317.257843 58497.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016353920 PEPMASS=257.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCCN INCHI=InChI=1S/C14H32N4/c1-3-4-5-6-7-10-13(2)18-14(16)17-12-9-8-11-15/h13H,3-12,15H2,1-2H3,(H3,16,17,18) INCHIAUX=MFMOEBMLLUBARZ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353920 SCANS=10893 51.764801 51029.78125 52.302738 60931.515625 54.136539 65041.640625 55.030109 50719.546875 60.05645 149608.609375 63.63142 58201.996094 71.086327 165528.328125 72.07737 142748.171875 72.081467 5167696.5 72.085587 165795.515625 79.66861 64286.1875 85.101784 153900.921875 92.549881 89938.375 97.076393 1845123.75 99.977951 63970.320312 114.086418 216167.078125 114.102791 36014412.0 114.115791 145864.4375 114.119003 166767.25 165.691681 77407.265625 170.190536 96133.695312 197.928741 63135.144531 198.183395 245013.515625 198.192368 199524.375 198.221405 34658780.0 198.259109 227037.3125 225.002899 69962.90625 235.897751 62149.222656 240.242767 450933.53125 257.26947 28957502.0 257.325287 205275.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016353921 PEPMASS=257.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCCN INCHI=InChI=1S/C14H32N4/c1-3-4-5-6-7-10-13(2)18-14(16)17-12-9-8-11-15/h13H,3-12,15H2,1-2H3,(H3,16,17,18) INCHIAUX=MFMOEBMLLUBARZ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353921 SCANS=10894 60.255379 1838.36145 71.085983 1892.077148 72.081451 11175.652344 81.070251 3284.593018 83.086029 3998.479248 85.064743 2429.027344 91.83773 2033.669312 92.550163 3932.513916 95.085632 4600.63623 96.418251 2182.433594 97.07637 4260.581543 109.10144 3595.43335 109.507103 1805.02478 114.102783 112310.960938 121.101334 2699.164551 123.116623 2218.078125 126.127792 3093.324463 127.111237 2411.622803 137.096176 2173.759766 142.158691 4301.672363 144.080688 6176.479492 151.148331 1787.313721 175.148026 3366.776855 192.797119 2117.297363 193.122131 2011.254395 193.158356 4565.484375 198.221436 129431.375 198.24025 4615.148438 203.179291 3317.437744 208.315018 2496.249268 218.443741 2222.118652 221.11293 1965.662231 221.152924 2809.694336 221.189774 2452.905518 239.163025 2728.826172 239.200348 3123.63208 257.164307 8963.633789 257.189087 6194.418457 257.229095 3282.519287 257.269287 40956.675781 257.302582 9546.100586 END IONS BEGIN IONS TITLE=CCMSLIB00016353922 PEPMASS=257.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCNC(=N)N INCHI=InChI=1S/C14H32N4/c1-3-4-5-6-7-10-13(2)17-11-8-9-12-18-14(15)16/h13,17H,3-12H2,1-2H3,(H4,15,16,18) INCHIAUX=ZJEXTXAIMKNISN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353922 SCANS=10895 51.764801 51029.78125 52.302738 60931.515625 54.136539 65041.640625 55.030109 50719.546875 60.05645 149608.609375 63.63142 58201.996094 71.086327 165528.328125 72.07737 142748.171875 72.081467 5167696.5 72.085587 165795.515625 79.66861 64286.1875 85.101784 153900.921875 92.549881 89938.375 97.076393 1845123.75 99.977951 63970.320312 114.086418 216167.078125 114.102791 36014412.0 114.115791 145864.4375 114.119003 166767.25 165.691681 77407.265625 170.190536 96133.695312 197.928741 63135.144531 198.183395 245013.515625 198.192368 199524.375 198.221405 34658780.0 198.259109 227037.3125 225.002899 69962.90625 235.897751 62149.222656 240.242767 450933.53125 257.26947 28957502.0 257.325287 205275.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016353923 PEPMASS=257.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCCNC(=N)N INCHI=InChI=1S/C14H32N4/c1-3-4-5-6-7-10-13(2)17-11-8-9-12-18-14(15)16/h13,17H,3-12H2,1-2H3,(H4,15,16,18) INCHIAUX=ZJEXTXAIMKNISN-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353923 SCANS=10896 60.255379 1838.36145 71.085983 1892.077148 72.081451 11175.652344 81.070251 3284.593018 83.086029 3998.479248 85.064743 2429.027344 91.83773 2033.669312 92.550163 3932.513916 95.085632 4600.63623 96.418251 2182.433594 97.07637 4260.581543 109.10144 3595.43335 109.507103 1805.02478 114.102783 112310.960938 121.101334 2699.164551 123.116623 2218.078125 126.127792 3093.324463 127.111237 2411.622803 137.096176 2173.759766 142.158691 4301.672363 144.080688 6176.479492 151.148331 1787.313721 175.148026 3366.776855 192.797119 2117.297363 193.122131 2011.254395 193.158356 4565.484375 198.221436 129431.375 198.24025 4615.148438 203.179291 3317.437744 208.315018 2496.249268 218.443741 2222.118652 221.11293 1965.662231 221.152924 2809.694336 221.189774 2452.905518 239.163025 2728.826172 239.200348 3123.63208 257.164307 8963.633789 257.189087 6194.418457 257.229095 3282.519287 257.269287 40956.675781 257.302582 9546.100586 END IONS BEGIN IONS TITLE=CCMSLIB00016353924 PEPMASS=303.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N4O3/c1-3-4-5-6-7-8-11(2)17-14(16)18-21-10-9-12(15)13(19)20/h11-12H,3-10,15H2,1-2H3,(H,19,20)(H3,16,17,18)/t11?,12-/m0/s1 INCHIAUX=VZQAGRRPNMFXQG-KIYNQFGBSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353924 SCANS=10897 56.050339 414230.15625 56.331421 50640.0 57.070709 63025.195312 58.040981 164487.765625 58.21796 50044.945312 60.056412 150890.046875 70.325867 59756.613281 71.08625 205426.5625 72.04129 106914.6875 72.045067 1590649.875 72.049103 69818.179688 74.024223 76115.296875 74.060593 202572.640625 76.051201 1809859.875 85.101624 174013.921875 92.554337 61003.769531 102.055199 741984.1875 103.445557 57636.542969 108.733147 65536.101562 114.066452 89254.960938 116.081947 1136198.25 118.04998 12836604.0 120.065681 220595.953125 131.092865 78587.460938 132.076202 94814.617188 135.076584 99217.625 142.158417 76202.1875 159.087585 162726.71875 160.043655 278476.625 160.050354 131037.265625 160.071426 36802360.0 160.098694 261849.859375 177.097977 1334575.75 182.190109 17235802.0 200.165146 84845.679688 220.298859 57011.101562 228.195435 3696979.0 244.189865 283431.71875 257.236206 95011.414062 259.246033 72768.289062 290.645599 66940.484375 303.165985 159487.34375 303.238434 22313686.0 323.058868 62783.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353925 PEPMASS=303.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O3/c1-3-4-5-6-7-8-11(2)17-12(13(19)20)9-10-21-18-14(15)16/h11-12,17H,3-10H2,1-2H3,(H,19,20)(H4,15,16,18)/t11?,12-/m0/s1 INCHIAUX=QKPISONBWFWNIV-KIYNQFGBSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353925 SCANS=10898 56.050339 414230.15625 56.331421 50640.0 57.070709 63025.195312 58.040981 164487.765625 58.21796 50044.945312 60.056412 150890.046875 70.325867 59756.613281 71.08625 205426.5625 72.04129 106914.6875 72.045067 1590649.875 72.049103 69818.179688 74.024223 76115.296875 74.060593 202572.640625 76.051201 1809859.875 85.101624 174013.921875 92.554337 61003.769531 102.055199 741984.1875 103.445557 57636.542969 108.733147 65536.101562 114.066452 89254.960938 116.081947 1136198.25 118.04998 12836604.0 120.065681 220595.953125 131.092865 78587.460938 132.076202 94814.617188 135.076584 99217.625 142.158417 76202.1875 159.087585 162726.71875 160.043655 278476.625 160.050354 131037.265625 160.071426 36802360.0 160.098694 261849.859375 177.097977 1334575.75 182.190109 17235802.0 200.165146 84845.679688 220.298859 57011.101562 228.195435 3696979.0 244.189865 283431.71875 257.236206 95011.414062 259.246033 72768.289062 290.645599 66940.484375 303.165985 159487.34375 303.238434 22313686.0 323.058868 62783.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016353926 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-14(2)18-12-11-15-9-10-16(19)17(20)13-15/h9-10,13-14,18-20H,3-8,11-12H2,1-2H3 INCHIAUX=CUQTYBWOLCNEFQ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353926 SCANS=10899 50.011978 58096.894531 53.469299 56302.0625 54.113041 60847.445312 57.068432 68597.992188 57.07077 652774.0 58.065868 219950.921875 59.047901 57020.382812 64.798058 65410.542969 65.039368 82825.960938 70.055611 129631.242188 71.086304 1514724.875 85.101723 1282043.875 91.054672 1779720.625 92.549171 128775.445312 103.841087 62928.613281 107.049828 96679.015625 107.069321 73162.421875 109.065193 182081.53125 119.040756 115169.546875 119.049316 2131342.25 119.600433 59097.878906 135.044067 239215.671875 136.047211 469540.9375 136.086884 65102.832031 136.241486 62293.363281 137.037628 415519.09375 137.042496 329143.84375 137.051361 1441250.25 137.05957 75556264.0 137.081604 463722.875 137.10051 83324.648438 138.14032 58583.527344 144.162323 106563.890625 144.165726 87145.992188 144.174515 6185475.0 151.075424 205938.609375 152.070679 338591.21875 153.0737 227549.65625 154.07637 179634.953125 154.08609 4271885.0 156.174393 2233767.25 165.090576 202938.359375 179.105591 68041.523438 263.200897 835725.75 280.127014 101436.960938 280.163025 459090.375 280.17572 449788.78125 280.226624 70867064.0 280.277374 222406.171875 280.291168 474695.1875 280.30954 190736.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016353927 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H29NO2/c1-3-4-5-6-7-8-14(2)18-12-11-15-9-10-16(19)17(20)13-15/h9-10,13-14,18-20H,3-8,11-12H2,1-2H3 INCHIAUX=CUQTYBWOLCNEFQ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353927 SCANS=10900 52.597252 8673.166016 53.040051 8332.861328 55.657131 8044.828125 57.070782 102569.851562 58.06591 42997.546875 65.038918 9628.744141 70.055313 26519.066406 70.058746 10360.785156 71.08625 235396.484375 80.534286 8856.87793 85.10173 184918.484375 91.054741 242377.90625 92.552177 38683.078125 92.743736 9897.741211 95.341713 11684.814453 109.064949 34725.0625 119.049332 305444.3125 136.047943 12763.136719 137.037445 76341.375 137.059616 10971315.0 137.081482 66880.625 137.100555 14337.046875 144.174591 817145.0625 151.075256 42133.796875 152.070679 30196.074219 153.073486 14425.125 154.086136 602581.6875 156.174637 332114.90625 165.090302 28746.664062 263.200287 120458.25 280.162659 68411.25 280.17569 59306.367188 280.226746 10379175.0 280.276215 53424.195312 280.290863 65413.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016353928 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-3-4-5-6-7-9-12(2)14-11-8-10-13(15)16/h12,14H,3-11H2,1-2H3,(H,15,16) INCHIAUX=CUAAZQGYCCNTCW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353928 SCANS=10901 57.070751 6124641.0 57.551922 1030311.0625 68.050179 598514.5625 69.034233 5006187.0 71.083183 347673.4375 71.08622 13637167.0 84.493973 398190.8125 85.101753 11544082.0 85.106758 784804.8125 86.0606 58497836.0 87.044594 63001712.0 94.743423 374667.21875 104.07093 59855964.0 138.433884 426662.0625 144.174606 4703274.0 168.245178 377167.125 230.136093 712837.25 230.163315 3152401.5 230.173111 1984046.75 230.211151 450794880.0 230.249069 3228405.25 230.258499 3375396.75 230.271805 1261446.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353929 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-3-4-5-6-7-9-12(2)14-11-8-10-13(15)16/h12,14H,3-11H2,1-2H3,(H,15,16) INCHIAUX=CUAAZQGYCCNTCW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353929 SCANS=10902 51.60202 33439.078125 51.774189 32158.601562 57.070721 265510.75 57.552292 35121.632812 58.171669 44042.433594 66.740097 30794.494141 69.034264 226547.265625 71.082657 42035.167969 71.086258 682439.5625 81.994263 42855.632812 85.101761 523870.21875 86.060654 2781442.25 86.065338 45092.722656 87.044617 2926992.25 87.049263 32392.035156 92.547096 74617.40625 92.553261 247165.484375 104.070953 2951515.25 106.25872 36236.125 144.174561 213979.75 169.253738 35160.785156 228.407257 44910.964844 230.163559 179502.265625 230.17334 129393.234375 230.211243 25880394.0 230.258499 200267.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016353930 PEPMASS=252.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-3-4-5-6-7-9-12(2)14-11-8-10-13(15)16/h12,14H,3-11H2,1-2H3,(H,15,16) INCHIAUX=CUAAZQGYCCNTCW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:590 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353930 SCANS=10903 53.60458 3604.751953 54.39521 3563.929443 55.28426 3946.200439 83.061012 12565.709961 91.025932 4227.835938 92.553368 15608.290039 93.604736 4144.544434 108.012016 12037.611328 109.02626 740164.25 126.021973 103946.8125 126.102898 7527.188477 127.036591 11237.605469 144.080811 6899.59668 145.084061 11664.341797 160.095093 4926.90625 170.190018 7022.871094 234.181808 155061.421875 252.164291 52891.75 252.192642 1820309.125 252.243011 66175.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016353931 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-3-4-5-6-7-8-13(2)16-10-9-14-11-15-12-17-14/h11-13,16H,3-10H2,1-2H3,(H,15,17) INCHIAUX=GLKMMMKNUPIQDW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353931 SCANS=10904 51.411591 533985.75 52.39677 511302.78125 57.070911 1763891.25 58.06599 5238802.0 59.555809 2527852.75 68.050133 899276.6875 70.548813 584443.6875 71.086258 4153585.0 74.626633 602139.6875 82.053917 1445475.75 83.060966 73026704.0 85.101547 3398677.75 92.552727 2701537.0 95.060806 144240544.0 110.071671 1558881.25 112.087173 182465776.0 144.174469 5750220.0 156.1745 38130316.0 236.211838 6571181.0 238.162888 2522940.0 238.177521 6958581.0 238.227448 1012272576.0 238.266586 3704282.5 238.278259 6481749.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353932 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-3-4-5-6-7-8-13(2)16-10-9-14-11-15-12-17-14/h11-13,16H,3-10H2,1-2H3,(H,15,17) INCHIAUX=GLKMMMKNUPIQDW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353932 SCANS=10905 57.07093 755699.0625 58.066021 2077542.125 59.555851 669695.4375 71.086357 1388111.0 78.148087 337058.34375 78.700684 337368.4375 82.053886 809925.0625 83.060944 25060598.0 83.068169 431926.5625 85.101608 1287723.625 91.862572 318492.09375 92.55088 552799.5 95.060791 47110364.0 110.071327 495663.96875 112.087158 56447816.0 123.737747 338028.53125 144.174301 1557597.0 144.647003 326831.59375 146.714645 338341.8125 156.161987 745803.0625 156.174576 11796438.0 236.212646 1621388.5 238.177063 1686099.75 238.227386 343406272.0 238.278015 2497145.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353933 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-3-4-5-6-7-8-13(2)16-10-9-14-11-15-12-17-14/h11-13,16H,3-10H2,1-2H3,(H,15,17) INCHIAUX=GLKMMMKNUPIQDW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353933 SCANS=10906 50.44035 124131.671875 57.071049 310667.875 58.065941 625707.4375 58.24913 169043.34375 59.556099 392873.53125 71.086372 757355.5625 82.053787 327196.6875 83.060966 12940222.0 83.065208 304875.625 85.101837 474841.8125 92.553078 357510.3125 92.978119 153023.15625 95.060837 25790878.0 110.071503 253268.265625 112.087189 30764488.0 144.174652 1016431.9375 156.028625 177268.703125 156.174484 6286367.5 156.187241 345777.5 169.805695 170495.296875 236.21199 902636.75 238.176666 1042211.3125 238.227478 166731168.0 238.277939 1071023.5 END IONS BEGIN IONS TITLE=CCMSLIB00016353934 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-3-4-5-6-7-8-13(2)16-10-9-14-11-15-12-17-14/h11-13,16H,3-10H2,1-2H3,(H,15,17) INCHIAUX=GLKMMMKNUPIQDW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353934 SCANS=10907 51.728069 197119.078125 52.617741 208542.5 57.070919 426295.6875 58.06599 1505591.0 59.555828 657236.0625 62.8162 218449.390625 68.050201 275082.90625 71.08606 1175685.375 82.053627 344946.40625 83.060966 21740874.0 83.068253 359654.53125 85.101936 1134317.875 89.918808 252779.15625 92.548851 478286.0 95.056007 699541.375 95.060822 44472188.0 106.373253 251597.296875 110.071632 722051.5625 112.087181 52647932.0 144.174606 876698.375 156.174576 10278122.0 236.211533 1448892.375 238.149643 367210.96875 238.177765 2087276.75 238.227463 298283840.0 238.292633 849005.9375 244.557343 244132.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016353935 PEPMASS=260.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-3-4-5-6-7-8-13(2)16-10-9-14-11-15-12-17-14/h11-13,16H,3-10H2,1-2H3,(H,15,17) INCHIAUX=GLKMMMKNUPIQDW-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353935 SCANS=10908 53.036129 2115.516602 55.505169 1934.05835 55.527672 1915.751587 55.71796 1841.0802 56.050209 6183.913574 57.070629 5767.097656 65.051773 4120.208496 69.070641 11714.082031 71.086143 6798.256348 72.089493 2263.307129 74.060638 6880.893066 75.026878 7997.902344 83.085938 9862.254883 85.101532 5228.031738 86.060417 6610.942383 86.096931 25960.71875 86.105087 2879.176758 87.063919 4937.265625 87.100212 22541.498047 88.022133 18324.564453 90.03759 8891.847656 92.547737 3876.664062 92.554024 11640.844727 101.042488 2439.678711 102.055344 18122.474609 104.036087 1940.405518 107.402031 2279.678467 116.070633 7700.779297 118.517769 2188.513672 123.435432 2042.132812 126.453331 2370.343506 129.370529 2050.98584 132.065308 8479.132812 132.101685 10872.060547 133.068787 10077.09375 133.105377 15204.022461 134.026978 44364.636719 134.069901 13277.203125 134.080978 18381.462891 134.106812 13457.928711 136.042587 7453.941406 142.158813 14395.051758 160.657761 2108.111328 163.146973 2389.874268 173.13562 33650.992188 175.097336 5322.958496 197.135284 3287.958496 200.199966 4503.976074 214.161743 27425.226562 242.156708 18123.173828 243.139206 3249.631592 260.125732 6025.736328 260.133728 8106.428711 260.169006 195493.84375 260.20932 1149372.0 260.246185 52995.121094 260.267334 2837.128174 260.27356 4006.001221 261.210663 2251.295898 END IONS BEGIN IONS TITLE=CCMSLIB00016353936 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-10-13(2)20-14(15(21)22)11-8-9-12-19-16(17)18/h13-14,20H,3-12H2,1-2H3,(H,21,22)(H4,17,18,19)/t13?,14-/m0/s1 INCHIAUX=GUCVYCMGMIZBDI-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353936 SCANS=10909 60.056419 75956.765625 69.070473 43684.878906 71.086128 39554.429688 78.817497 40414.546875 84.081329 2773307.75 84.085426 29768.960938 85.065033 81757.96875 85.10183 63640.496094 86.091667 73450.992188 86.096947 1361405.0 92.54982 68021.203125 97.076187 57905.9375 99.091957 102704.5 101.095284 45615.472656 102.091469 104709.71875 111.091988 375637.3125 112.07592 449639.53125 126.102562 1622679.75 127.086403 578141.875 128.118195 2623356.25 129.093216 69072.140625 129.102173 865366.0625 130.076859 86329.390625 130.086197 1352442.875 136.086914 184650.703125 144.089447 79690.148438 144.112976 12754199.0 144.174515 101561.289062 154.097244 618325.625 155.081177 138058.75 171.192749 69967.195312 172.107773 1535873.0 173.877869 36286.121094 188.1259 198494.421875 189.134155 412316.34375 210.221832 73335.679688 212.220993 28919.857422 212.236847 1377951.75 229.263184 79758.210938 237.231155 88717.171875 238.215332 76374.828125 252.242523 119865.664062 254.25856 385377.375 255.242416 1405528.625 255.26947 58301.148438 256.226501 478982.84375 271.285309 884912.4375 273.254242 195301.25 274.151855 164445.15625 274.181 39091.441406 279.253693 144903.453125 289.822418 44922.003906 297.26474 119913.140625 298.216827 72101.359375 298.248444 914861.75 315.198486 196168.671875 315.213379 135223.546875 315.27475 28945366.0 315.351135 228293.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016353937 PEPMASS=337.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-10-13(2)20-14(15(21)22)11-8-9-12-19-16(17)18/h13-14,20H,3-12H2,1-2H3,(H,21,22)(H4,17,18,19)/t13?,14-/m0/s1 INCHIAUX=GUCVYCMGMIZBDI-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353937 SCANS=10910 56.283852 1759.337891 56.70504 1744.322144 70.267548 2175.404053 84.081062 2884.44751 84.313164 5039.300293 86.017853 2338.629395 92.547707 2585.663086 92.553093 7263.115723 106.06295 9486.956055 124.85762 2622.974854 124.937531 6696.696777 141.497849 2539.035156 144.080704 48031.296875 148.03447 18965.160156 149.068832 13142.350586 150.100113 6910.317871 152.068283 7630.050781 160.075424 66334.234375 161.106857 10021.757812 166.09491 199912.46875 176.079208 239235.03125 177.063553 8281.192383 177.101669 9351.912109 194.089737 18832.679688 195.74382 2537.349854 200.163666 2613.861816 211.116425 26760.068359 222.486023 2629.574707 227.019196 2400.072021 249.230652 2681.695068 253.972672 2487.561279 277.225281 6730.402344 278.208374 18301.917969 291.25119 44112.015625 293.26651 9053.957031 295.234863 15751.311523 296.13443 14994.703125 301.235291 5900.50293 319.246704 35236.523438 319.281769 2066.375 320.230774 22351.164062 337.149048 4121.961426 337.256653 1096906.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353938 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-10-13(2)20-16(18)19-12-9-8-11-14(17)15(21)22/h13-14H,3-12,17H2,1-2H3,(H,21,22)(H3,18,19,20)/t13?,14-/m0/s1 INCHIAUX=ZOWIDRUXNDKEOR-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353938 SCANS=10911 60.056419 75956.765625 69.070473 43684.878906 71.086128 39554.429688 78.817497 40414.546875 84.081329 2773307.75 84.085426 29768.960938 85.065033 81757.96875 85.10183 63640.496094 86.091667 73450.992188 86.096947 1361405.0 92.54982 68021.203125 97.076187 57905.9375 99.091957 102704.5 101.095284 45615.472656 102.091469 104709.71875 111.091988 375637.3125 112.07592 449639.53125 126.102562 1622679.75 127.086403 578141.875 128.118195 2623356.25 129.093216 69072.140625 129.102173 865366.0625 130.076859 86329.390625 130.086197 1352442.875 136.086914 184650.703125 144.089447 79690.148438 144.112976 12754199.0 144.174515 101561.289062 154.097244 618325.625 155.081177 138058.75 171.192749 69967.195312 172.107773 1535873.0 173.877869 36286.121094 188.1259 198494.421875 189.134155 412316.34375 210.221832 73335.679688 212.220993 28919.857422 212.236847 1377951.75 229.263184 79758.210938 237.231155 88717.171875 238.215332 76374.828125 252.242523 119865.664062 254.25856 385377.375 255.242416 1405528.625 255.26947 58301.148438 256.226501 478982.84375 271.285309 884912.4375 273.254242 195301.25 274.151855 164445.15625 274.181 39091.441406 279.253693 144903.453125 289.822418 44922.003906 297.26474 119913.140625 298.216827 72101.359375 298.248444 914861.75 315.198486 196168.671875 315.213379 135223.546875 315.27475 28945366.0 315.351135 228293.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016353939 PEPMASS=337.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-Nonanone (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-3-4-5-6-7-10-13(2)20-16(18)19-12-9-8-11-14(17)15(21)22/h13-14H,3-12,17H2,1-2H3,(H,21,22)(H3,18,19,20)/t13?,14-/m0/s1 INCHIAUX=ZOWIDRUXNDKEOR-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353939 SCANS=10912 56.283852 1759.337891 56.70504 1744.322144 70.267548 2175.404053 84.081062 2884.44751 84.313164 5039.300293 86.017853 2338.629395 92.547707 2585.663086 92.553093 7263.115723 106.06295 9486.956055 124.85762 2622.974854 124.937531 6696.696777 141.497849 2539.035156 144.080704 48031.296875 148.03447 18965.160156 149.068832 13142.350586 150.100113 6910.317871 152.068283 7630.050781 160.075424 66334.234375 161.106857 10021.757812 166.09491 199912.46875 176.079208 239235.03125 177.063553 8281.192383 177.101669 9351.912109 194.089737 18832.679688 195.74382 2537.349854 200.163666 2613.861816 211.116425 26760.068359 222.486023 2629.574707 227.019196 2400.072021 249.230652 2681.695068 253.972672 2487.561279 277.225281 6730.402344 278.208374 18301.917969 291.25119 44112.015625 293.26651 9053.957031 295.234863 15751.311523 296.13443 14994.703125 301.235291 5900.50293 319.246704 35236.523438 319.281769 2066.375 320.230774 22351.164062 337.149048 4121.961426 337.256653 1096906.125 END IONS BEGIN IONS TITLE=CCMSLIB00016353940 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-11(2)15-10-12(16)9-13(15)14(17)18/h11-13,16H,3-10H2,1-2H3,(H,17,18) INCHIAUX=CGCFPGNTVBKKKJ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353940 SCANS=10913 50.054131 13162.956055 55.055279 13511.169922 55.119942 14248.474609 55.41011 15801.823242 57.06855 15297.8125 57.07074 571285.8125 57.073551 30757.345703 64.550758 36215.960938 64.55957 41561.046875 68.050194 340831.4375 69.070877 15534.511719 71.086258 1438385.875 85.101753 1046937.3125 86.060623 3059363.25 86.08625 66167.71875 86.096977 11854014.0 86.105766 48391.777344 86.10791 84035.414062 92.550049 95621.289062 105.070396 27370.546875 114.055229 254782.75 114.091621 72331.289062 114.128113 21161.628906 122.096413 34765.269531 125.728653 15612.019531 130.049637 34062.367188 132.065521 7720798.0 132.081848 48709.769531 132.085678 105334.226562 132.101837 9893059.0 132.122681 63864.894531 186.713303 15811.424805 194.739319 17486.445312 205.250198 15790.112305 212.203354 255650.515625 212.236923 1590517.0 228.221863 19075.439453 236.440567 16638.136719 258.150604 112907.515625 258.160339 72071.664062 258.206116 12897455.0 258.242218 15284281.0 258.287445 88986.1875 258.298492 133356.140625 273.425201 16359.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016353941 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-11(2)15-10-12(16)9-13(15)14(17)18/h11-13,16H,3-10H2,1-2H3,(H,17,18) INCHIAUX=CGCFPGNTVBKKKJ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1010 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353941 SCANS=10914 54.454601 58616.796875 57.07074 506752.6875 64.550621 100557.796875 68.050209 1127026.875 71.086243 1187782.5 75.289009 65992.148438 85.101784 1031424.1875 86.060577 10729667.0 86.096977 144729.625 92.551163 154301.53125 96.888474 78911.992188 98.471367 79260.960938 114.055138 913765.3125 130.049942 116006.421875 132.065445 27432976.0 132.085983 230435.140625 212.200333 828111.0625 258.149963 361727.21875 258.205963 52629592.0 258.248962 234338.5625 258.262787 389377.75 271.169952 84173.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016353942 PEPMASS=324.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H29NO4/c1-3-4-5-6-7-8-13(2)19-15(18(22)23)11-14-9-10-16(20)17(21)12-14/h9-10,12-13,15,19-21H,3-8,11H2,1-2H3,(H,22,23) INCHIAUX=FKVDPKAKZVNGQX-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353942 SCANS=10915 57.06815 10554.116211 57.070789 142383.359375 65.040031 7562.828613 66.220123 8036.526855 71.086273 322863.5625 71.090157 19734.107422 81.052513 15150.241211 85.096626 11517.480469 85.101784 269017.15625 91.05513 14930.358398 92.550499 63478.617188 93.034569 11001.052734 94.305237 8719.639648 102.055206 16956.810547 107.049469 63276.273438 111.04438 69839.296875 119.049377 17170.398438 123.044113 12520.417969 134.059998 19826.339844 135.043961 1132950.125 137.059479 81968.148438 139.038834 1996381.25 144.174759 114652.054688 152.045242 31825.0 152.07048 6087029.5 152.090256 32834.699219 152.096146 38197.234375 153.055069 16398.470703 153.728806 8538.850586 163.024963 19532.960938 163.038773 624915.0625 163.053177 11396.764648 180.997574 11833.308594 181.016357 39279.636719 181.049316 5328899.0 181.074768 22836.058594 181.082703 38496.019531 181.09198 14439.135742 193.841736 9740.291992 198.075897 3905742.25 198.113571 25980.208984 200.164825 43380.167969 265.180054 13353.489258 278.211029 596862.4375 307.189453 14132.503906 313.088318 8948.594727 324.216339 6445631.0 324.296204 51577.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016353943 PEPMASS=324.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H29NO4/c1-3-4-5-6-7-8-13(2)19-15(18(22)23)11-14-9-10-16(20)17(21)12-14/h9-10,12-13,15,19-21H,3-8,11H2,1-2H3,(H,22,23) INCHIAUX=FKVDPKAKZVNGQX-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353943 SCANS=10916 51.432861 80022.523438 57.07077 1737247.25 60.68618 107124.460938 69.043068 90879.367188 71.086243 4643303.5 71.09021 201616.4375 74.596497 103772.945312 77.039497 101762.765625 81.05291 162749.078125 85.10173 3253367.25 91.054893 142648.5 92.550011 416975.46875 102.055351 179275.546875 107.049362 740996.8125 111.044609 718601.625 119.049507 271409.28125 123.044617 166592.625 134.059906 287389.71875 135.04393 14082720.0 137.059616 838919.1875 137.923416 103419.789062 139.038788 24658116.0 139.252777 101333.46875 144.174393 1487216.0 152.037903 167558.6875 152.04451 436132.34375 152.070435 73822048.0 152.090347 422219.90625 152.095978 395174.8125 152.102905 127087.382812 153.055145 251714.515625 163.024597 177709.6875 163.038727 7224225.5 163.052948 211933.390625 172.706726 111418.023438 180.064423 199667.890625 181.016418 445021.28125 181.049255 67476864.0 181.075775 314892.4375 181.082443 485044.0625 198.075836 46983020.0 198.113388 317055.4375 200.163788 598836.125 262.612854 105093.429688 265.180969 169432.828125 278.210876 7264670.0 278.256226 131650.921875 306.801239 108783.921875 307.190094 146521.90625 324.135376 484426.15625 324.216248 75426912.0 324.295288 554601.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353944 PEPMASS=324.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H29NO4/c1-3-4-5-6-7-8-13(2)19-15(18(22)23)11-14-9-10-16(20)17(21)12-14/h9-10,12-13,15,19-21H,3-8,11H2,1-2H3,(H,22,23) INCHIAUX=FKVDPKAKZVNGQX-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353944 SCANS=10917 55.792679 1935.657837 56.449539 1654.460449 57.070591 3258.858154 59.476231 1643.399658 67.301064 1901.706909 81.399986 1968.969116 83.05481 2226.592529 92.552887 3118.701416 92.655327 2000.069458 100.060707 2052.63916 103.245422 2052.820312 120.293373 2285.702393 121.101273 2473.941162 122.867577 2275.719482 132.814362 2078.123535 135.043839 5747.66748 137.281784 2456.688477 139.038849 7599.856445 145.957932 2053.748047 149.023285 43310.738281 152.070343 19673.611328 158.017731 1914.990356 167.033585 3282.605469 181.049393 20976.818359 188.068985 2457.706787 189.073547 3233.654541 198.075623 12008.59668 205.085907 4929.380859 208.555359 2498.497803 221.955276 2294.158691 242.34584 1978.599976 261.148743 3346.720703 278.210754 2794.936768 324.217041 22391.785156 348.560547 2608.520508 END IONS BEGIN IONS TITLE=CCMSLIB00016353945 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-5-6-7-8-9-10-13(4)16-14(15(17)18)11-12(2)3/h12-14,16H,5-11H2,1-4H3,(H,17,18) INCHIAUX=QMCPJSCESHSXOH-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353945 SCANS=10918 51.898048 26544.357422 57.068069 66679.507812 57.070728 717388.125 59.607979 25751.111328 64.559647 58690.585938 66.819008 29247.636719 68.050163 466636.6875 71.086243 1728238.5 71.092148 48526.730469 85.101753 1300205.25 86.060593 3712792.75 86.086281 91335.726562 86.096962 14359705.0 92.549667 103442.148438 114.055161 281348.34375 114.091499 119268.476562 130.050156 66242.476562 132.06546 9393770.0 132.101807 11631007.0 179.723022 33658.1875 212.203217 316244.125 212.217361 76637.34375 212.236816 1943668.5 222.580429 35230.007812 258.150299 139820.921875 258.159912 72178.09375 258.20578 15713426.0 258.241943 17763500.0 258.26178 414643.65625 258.286133 121516.515625 258.298126 136405.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016353946 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-5-6-7-8-9-10-13(4)16-14(15(17)18)11-12(2)3/h12-14,16H,5-11H2,1-4H3,(H,17,18) INCHIAUX=QMCPJSCESHSXOH-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353946 SCANS=10919 50.89307 17636.373047 52.928349 13962.628906 56.050541 17656.832031 57.068062 38734.726562 57.070721 456231.75 59.23349 15784.891602 62.877491 15772.942383 64.559601 42891.121094 65.655983 16556.142578 69.070549 18962.722656 71.08625 1194713.5 79.617111 17740.980469 82.615387 19229.458984 85.096626 38208.59375 85.101761 771962.9375 86.086014 89936.664062 86.096977 11971598.0 86.105461 53599.796875 86.107819 70618.890625 92.553596 37247.328125 96.081757 25618.859375 114.09156 266147.84375 115.075623 31685.818359 132.080948 71842.195312 132.093887 126705.0 132.101837 9866193.0 174.091751 33824.554688 212.220657 24556.609375 212.236908 1658096.25 234.46524 24973.017578 258.167206 64513.742188 258.185699 112666.507812 258.198914 91205.710938 258.242371 16820676.0 258.287872 90796.898438 258.298615 121554.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016353947 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-4-5-6-7-8-9-12(2)13(3)10-11-17(14,15)16/h12H,4-11H2,1-3H3,(H,14,15,16) INCHIAUX=DEOUKYSKQJGFSL-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353947 SCANS=10920 55.984699 3900.30835 57.068081 5770.120117 57.070721 71526.03125 58.06599 64165.289062 66.543556 10877.456055 71.086258 173535.34375 71.090202 10093.318359 84.363876 3913.965088 85.101768 124474.195312 86.105057 5589.718262 87.519821 5088.52002 92.033409 7547.693848 92.548286 7638.299805 92.554283 12869.87207 96.995667 24202.037109 101.188591 4891.253906 104.62336 5020.926758 105.070236 34371.28125 106.073822 35608.859375 109.105766 6324.92334 115.055443 4711.920898 115.707703 4516.698242 121.058197 3149.571045 121.06488 179103.015625 122.027107 64344.421875 122.068237 337069.78125 123.070923 168728.8125 138.021698 4814.557617 138.091095 5461.81543 139.093994 10781.683594 140.008652 16639.769531 140.014877 43155.039062 140.019485 39500.769531 140.037445 5959009.0 140.055588 27540.556641 140.060135 45071.679688 140.066605 12549.047852 140.085495 7079.36377 140.097992 7878.921387 144.174683 13811.136719 145.178314 25869.058594 146.180923 7297.018555 150.606857 4152.941406 151.426605 4731.328613 152.080872 4413.690918 222.131195 5695.726562 238.227783 20755.025391 266.118469 26269.535156 266.178192 3546763.25 266.237335 599702.4375 289.97229 5162.553711 END IONS BEGIN IONS TITLE=CCMSLIB00016353948 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-4-5-6-7-8-9-12(2)13(3)10-11-17(14,15)16/h12H,4-11H2,1-3H3,(H,14,15,16) INCHIAUX=DEOUKYSKQJGFSL-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353948 SCANS=10921 52.915741 10147.015625 56.481121 10789.047852 57.070721 81592.859375 58.065971 77282.03125 59.07402 12349.921875 65.964439 11576.107422 66.543182 17457.318359 66.7882 10793.167969 71.086273 176192.1875 79.41288 10827.939453 84.57309 11208.71875 85.101868 152477.59375 92.550087 44503.410156 96.15683 11748.444336 96.995842 26836.802734 122.027046 88840.34375 140.015076 59005.523438 140.037476 7144257.0 140.060226 50780.40625 145.625305 14932.338867 203.246689 13417.425781 213.261322 12167.34668 224.855362 13183.083984 230.746857 13478.188477 238.227142 29913.859375 243.526978 13588.380859 266.178101 4525841.5 266.237274 31618.572266 280.745972 12784.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016353949 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-4-5-6-7-8-9-12(2)13(3)10-11-17(14,15)16/h12H,4-11H2,1-3H3,(H,14,15,16) INCHIAUX=DEOUKYSKQJGFSL-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353949 SCANS=10922 57.07077 19188.958984 59.286579 2018.76001 66.543488 3146.376709 71.082611 3578.67749 71.086227 47067.261719 84.827423 2640.10376 85.10173 42352.976562 92.551643 17054.037109 98.060272 4938.045898 105.070183 72877.179688 106.07354 91797.726562 122.026772 6995.039062 123.011108 164049.59375 123.018356 1515.630859 129.253265 2314.459229 140.014969 6813.366699 140.03743 1046303.75 141.021652 21171.304688 144.065125 5846.865234 147.09967 9474.867188 164.037949 3743.445068 166.075851 4146.273926 190.586472 2541.335205 204.156876 3630.777832 220.132965 3913.125244 220.152908 4058.595947 222.131577 15138.921875 237.659515 6818.406738 238.227798 8549.441406 248.147049 3760.506836 266.101288 3854.439697 266.117645 10562.569336 266.156799 127803.859375 266.179138 1202787.5 266.25415 20310.382812 270.243378 2982.858398 END IONS BEGIN IONS TITLE=CCMSLIB00016353950 PEPMASS=288.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-11(2)16-14(15(18)19)12(3)20-13(4)17/h11-12,14,16H,5-10H2,1-4H3,(H,18,19)/t11?,12-,14+/m1/s1 INCHIAUX=GYLCEIXLUXDUCB-AOUZGSJDSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353950 SCANS=10923 52.444618 30266.621094 56.050308 450803.75 57.070671 217921.75 58.06599 1456228.75 59.069321 220452.171875 71.086304 502829.625 72.089409 35070.21875 74.060791 288546.21875 84.044891 104623.375 85.101723 350031.96875 86.104683 44986.777344 87.638496 34404.695312 92.553032 48680.144531 98.060593 84822.609375 102.055313 5255175.0 116.070923 274634.25 118.065964 181216.765625 118.073013 70380.414062 119.06868 115901.84375 120.057243 71040.648438 120.065643 1094302.875 120.074226 59221.574219 132.080536 291461.21875 133.084259 282147.8125 143.073044 44797.753906 144.050095 47515.382812 144.056931 47028.988281 144.065903 855143.1875 144.080673 14558653.0 144.104095 131169.015625 144.17453 66625.828125 145.049622 114422.984375 145.084137 15988403.0 145.092972 165817.890625 145.108063 114493.0 145.17836 83619.875 146.097412 41773.695312 156.174561 7702721.0 157.17804 7989006.5 162.01944 195663.140625 162.075928 1349968.625 162.089752 55989.839844 182.189575 122009.4375 194.818222 35408.640625 228.162231 45921.230469 228.195648 2845286.0 228.214294 30098.810547 242.210648 258005.921875 246.205353 124975.578125 271.22464 82506.992188 288.159668 506719.9375 288.215759 4644197.5 288.250153 9328781.0 288.280853 79739.375 288.316254 71317.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016353951 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-11(2)16-14(15(18)19)12(3)20-13(4)17/h11-12,14,16H,5-10H2,1-4H3,(H,18,19)/t11?,12-,14+/m1/s1 INCHIAUX=GYLCEIXLUXDUCB-AOUZGSJDSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353951 SCANS=10924 51.413269 27382.058594 54.45573 30747.501953 56.047581 49286.066406 56.050339 1129704.625 57.07077 436376.53125 58.065979 1127781.375 59.069351 201161.5625 71.08622 1143543.625 74.060768 717154.9375 84.045029 239126.03125 85.101723 883093.4375 88.58403 38033.074219 92.550941 81367.554688 98.06044 113147.890625 102.055328 15505596.0 102.069443 89107.195312 116.070923 662465.75 117.070068 37664.234375 118.065247 111886.929688 119.069054 60901.898438 120.058823 36005.5 120.065651 3240313.25 126.054932 71794.648438 130.086563 36387.050781 132.08049 230533.46875 133.084396 179050.515625 144.057434 99563.5 144.065689 3562194.0 144.080841 10363807.0 144.174515 92577.710938 145.050385 441375.59375 145.060135 53490.949219 145.084152 11978234.0 145.107574 53937.429688 145.177917 64075.28125 156.164291 69501.84375 156.174576 5776702.0 157.17804 5966963.0 162.019562 159348.359375 162.061798 92117.53125 162.065186 68189.46875 162.075882 4080512.5 179.378006 36949.8125 182.19017 210868.84375 184.205048 77696.4375 185.846436 43237.746094 200.200516 97445.789062 210.185287 162246.46875 228.195557 8070395.0 242.210754 701466.375 246.20575 463814.21875 271.223297 52776.46875 288.161621 520962.03125 288.216675 13386698.0 288.250946 6310433.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353952 PEPMASS=310.198 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-11(2)16-14(15(18)19)12(3)20-13(4)17/h11-12,14,16H,5-10H2,1-4H3,(H,18,19)/t11?,12-,14+/m1/s1 INCHIAUX=GYLCEIXLUXDUCB-AOUZGSJDSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353952 SCANS=10925 54.943111 1848.904053 58.065689 2486.947266 60.761211 1880.123779 84.287666 2000.526123 92.549988 2481.814209 102.054893 9168.056641 106.028328 2215.16333 120.337212 2227.68457 142.571579 2116.360352 166.047165 26250.720703 184.205612 9659.731445 194.18808 11849.28125 206.189087 3268.484375 222.182251 4133.312988 224.198181 78066.085938 224.957794 2160.668213 228.194916 18516.65625 230.210556 9190.204102 248.162094 10977.174805 248.199112 10934.9375 250.177353 266197.25 292.187775 449846.9375 301.465729 2239.766602 310.142883 4117.008301 310.198425 94585.257812 310.234375 4486.827637 310.253113 6731.476074 END IONS BEGIN IONS TITLE=CCMSLIB00016353953 PEPMASS=346.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO6/c1-3-4-5-6-7-8-13(2)18-14(17(22)23)11-12-24-16(21)10-9-15(19)20/h13-14,18H,3-12H2,1-2H3,(H,19,20)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=HGZZACYPXSPJIE-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353953 SCANS=10926 50.127941 7526.54248 55.019081 9046.870117 56.05035 243072.25 57.070759 73824.320312 71.082497 12865.246094 71.086273 184416.25 73.029266 9706.029297 74.024368 96183.65625 74.06076 661017.8125 74.064232 8286.194336 74.530243 8324.898438 78.228012 8123.230469 84.044983 47254.253906 85.029007 13618.233398 85.101738 142015.203125 85.475853 7958.35791 86.554253 10423.124023 92.550346 33995.261719 101.023697 130407.054688 102.041313 24211.558594 102.055344 3183951.0 102.069427 24794.890625 103.039993 12365.363281 119.034027 9036.347656 120.058838 29117.632812 120.065651 1681848.125 126.054733 52636.539062 138.055038 33833.335938 144.065018 8630.90332 173.125824 10350.981445 174.075943 75443.367188 174.089935 16886.955078 179.979065 9663.77832 182.17746 7633.381836 182.190216 472275.34375 182.206528 20639.917969 184.043793 7257.98291 184.060257 254356.953125 200.201157 15603.160156 202.070679 233154.109375 202.088654 15808.088867 203.055054 48950.292969 220.081314 1509582.375 228.195541 893117.4375 243.436615 9806.254883 246.206146 182048.546875 300.217407 17447.751953 346.133972 30273.585938 346.153625 30572.363281 346.221832 5459377.5 346.309814 36016.96875 364.445648 9122.52832 END IONS BEGIN IONS TITLE=CCMSLIB00016353954 PEPMASS=346.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO6/c1-3-4-5-6-7-8-13(2)18-14(17(22)23)11-12-24-16(21)10-9-15(19)20/h13-14,18H,3-12H2,1-2H3,(H,19,20)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=HGZZACYPXSPJIE-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353954 SCANS=10927 52.66095 10447.316406 56.05035 284299.75 57.070709 93840.046875 59.980881 11816.148438 64.672836 10268.327148 71.082993 16633.091797 71.086342 182763.015625 74.024338 81011.070312 74.06076 693877.5 74.064041 8478.529297 75.657288 11824.557617 78.8405 13076.174805 84.045067 50678.558594 85.02903 12129.217773 85.10173 146245.828125 86.554283 13914.349609 92.551872 42605.960938 101.02372 125932.265625 102.055328 3521812.25 103.039619 18829.224609 104.521507 11918.294922 119.03363 16546.283203 120.065651 1827681.75 126.054787 65101.699219 132.991577 11424.254883 138.054672 47840.066406 158.026535 14476.521484 174.075851 90046.101562 182.19017 545614.75 184.060394 283663.875 194.871536 13888.217773 202.070618 270196.21875 203.054611 43329.351562 220.064194 23421.300781 220.081284 1801386.5 228.177017 17929.628906 228.195496 1079827.625 246.206161 212828.40625 262.478302 15112.272461 303.545197 14949.974609 346.221802 6473607.0 346.308868 35077.5625 368.220154 16276.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016353955 PEPMASS=346.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO6/c1-3-4-5-6-7-8-13(2)18-14(17(22)23)11-12-24-16(21)10-9-15(19)20/h13-14,18H,3-12H2,1-2H3,(H,19,20)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=HGZZACYPXSPJIE-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353955 SCANS=10928 51.9011 2908.012939 56.05035 96928.773438 57.070881 26021.775391 58.06588 3145.945068 62.12801 3118.116211 71.082573 4542.400879 71.086288 75429.0625 74.024246 26538.070312 74.06076 245689.265625 74.066833 4613.203613 84.044952 18938.160156 85.101799 59876.242188 86.554268 4605.797852 89.120064 3120.197021 89.263344 4207.0 92.547821 6308.658203 92.554169 11617.395508 101.023598 39661.816406 101.029053 3926.745605 102.041527 6980.140625 102.055344 1195385.25 105.069992 12527.056641 119.001038 3749.937988 119.034828 5347.41748 120.065666 669381.3125 122.096863 6352.403809 126.054893 23357.685547 138.054626 12198.65332 145.007889 3623.904541 145.577301 3444.561279 148.993011 3600.680908 149.230194 3878.328857 156.175003 4843.543945 174.07608 27347.822266 174.090042 6776.836426 182.190125 161817.375 184.047852 2165.522461 184.060318 95762.273438 190.088669 8594.115234 200.164398 6414.232422 200.200302 5559.19873 202.070908 105525.75 203.055939 18135.097656 216.800064 3704.836426 220.064331 7172.82666 220.081329 605191.3125 228.176804 5594.779297 228.195541 331940.6875 246.206085 74430.03125 248.237396 30635.716797 346.11142 5724.177246 346.222504 2017657.625 346.335938 6932.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016353956 PEPMASS=368.204 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO6/c1-3-4-5-6-7-8-13(2)18-14(17(22)23)11-12-24-16(21)10-9-15(19)20/h13-14,18H,3-12H2,1-2H3,(H,19,20)(H,22,23)/t13?,14-/m0/s1 INCHIAUX=HGZZACYPXSPJIE-KZUDCZAMSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353956 SCANS=10929 52.31197 1648.817383 53.642811 2332.177002 56.81329 1753.136353 59.944908 2060.718506 68.949028 2216.072266 75.28006 2209.313232 92.552429 7549.644043 141.015442 7889.878418 147.022171 2258.2229 153.054459 2950.69458 174.090927 14603.327148 184.205338 4807.702148 197.042053 46842.972656 225.037796 4962.571289 228.195724 5664.343262 242.063187 5093.134277 250.177414 54867.382812 268.187714 15417.87793 330.867004 2116.897461 349.327301 2638.802002 368.203949 258611.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016353957 PEPMASS=248.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccccc1 INCHI=InChI=1S/C17H29N/c1-3-4-5-6-8-11-16(2)18-15-14-17-12-9-7-10-13-17/h7,9-10,12-13,16,18H,3-6,8,11,14-15H2,1-2H3 INCHIAUX=PAGGMVOKIPEVTR-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353957 SCANS=10930 52.91198 944874.3125 57.07077 15249235.0 62.058491 2045835.375 68.277847 1116891.0 71.082489 2374223.75 71.086304 34776868.0 79.055023 2137675.5 85.101784 29032608.0 92.548477 2690855.0 92.554398 2896896.0 98.155457 1087650.25 103.055313 1517774.75 105.055367 4523770.5 105.070259 682345536.0 105.081596 3249919.0 105.0849 4320106.5 119.085747 2716450.5 120.081017 4174429.75 122.096603 215010688.0 125.965012 1259404.875 133.101151 2403928.75 133.788406 1105608.625 146.096207 1361837.875 156.174744 2242699.5 172.953766 1237860.0 208.279144 1203802.375 217.743225 1339542.125 224.414673 1365674.375 231.21106 4547133.5 248.183105 7058902.0 248.237061 1176760320.0 248.278549 6408379.5 248.290329 7011257.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353958 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H30N2O/c1-3-4-5-6-7-8-15(2)20-12-11-16-14-21-19-10-9-17(22)13-18(16)19/h9-10,13-15,20-22H,3-8,11-12H2,1-2H3 INCHIAUX=MOKMBPKNHVONCG-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353958 SCANS=10931 57.070721 2624.67627 58.065811 8338.772461 71.511864 2198.462891 72.045273 2579.114258 75.183647 2021.655273 76.051392 2451.966309 77.727493 1806.048706 85.101646 2591.873535 89.669823 1888.778442 92.552399 4346.567383 101.889999 1864.213623 109.10096 2965.270264 110.104622 2215.601318 118.049896 16714.728516 130.064529 3082.470459 132.080765 10804.011719 134.059891 2692.27124 142.15947 2692.178711 144.080582 4907.4375 144.113831 4459.821777 148.075439 3492.685303 149.288177 2515.234375 156.17453 51345.246094 159.091492 37214.457031 160.075439 267877.96875 160.086639 1720.904907 170.61969 2089.618652 174.091431 6720.964844 182.190094 17013.060547 189.13414 5895.589844 204.183121 2742.454346 212.615952 2188.820801 228.196579 2875.953613 243.112946 2168.47876 247.169174 3143.954346 249.183838 3145.283447 250.187729 5766.394531 268.166656 2441.915283 268.197388 12703.825195 280.979675 2584.638428 285.231781 33126.25 303.163727 4185.085449 303.201141 10936.803711 303.240814 50095.46875 303.30899 5486.978516 END IONS BEGIN IONS TITLE=CCMSLIB00016353959 PEPMASS=303.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H30N2O/c1-3-4-5-6-7-8-15(2)20-12-11-16-14-21-19-10-9-17(22)13-18(16)19/h9-10,13-15,20-22H,3-8,11-12H2,1-2H3 INCHIAUX=MOKMBPKNHVONCG-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353959 SCANS=10932 52.33733 48987.464844 57.070919 128533.523438 58.063049 125318.578125 58.065971 3597280.25 58.068611 31705.609375 61.278751 54613.144531 62.686989 54991.785156 71.086182 296730.53125 72.081284 82399.570312 74.39006 50446.375 74.449211 54918.027344 79.589149 57872.28125 85.101784 237038.28125 86.53933 57542.738281 91.850899 62634.199219 92.551964 180277.78125 94.008797 61098.15625 115.054482 255110.25 118.04985 188745.390625 130.063721 59591.355469 132.080765 804602.6875 133.064285 82523.46875 134.059937 869672.5625 142.065231 145088.96875 144.079559 67385.140625 144.174652 406679.6875 148.075562 2219181.75 156.174561 28026696.0 160.047623 642894.25 160.054047 479286.1875 160.075485 94117856.0 160.097458 551410.125 160.102997 619637.75 170.190231 118169.234375 174.09082 66414.296875 182.189819 144034.9375 214.728439 63194.992188 286.216675 135704.5625 301.58432 66731.414062 303.171753 107799.9375 303.242493 19361470.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353960 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_2-Nonanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H30N2O/c1-3-4-5-6-7-8-15(2)20-12-11-16-14-21-19-10-9-17(22)13-18(16)19/h9-10,13-15,20-22H,3-8,11-12H2,1-2H3 INCHIAUX=MOKMBPKNHVONCG-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353960 SCANS=10933 50.552299 103496.875 56.397652 101522.164062 57.070919 243529.71875 58.06601 6878626.0 71.086212 583954.1875 72.081413 198557.984375 75.069939 142890.203125 75.8097 153377.109375 82.127899 123760.046875 83.427689 122114.742188 85.101547 556887.125 92.553383 484452.59375 103.189484 152048.9375 115.054283 629947.6875 117.05777 262442.78125 125.22345 164014.046875 132.080948 1381566.0 134.059982 2232247.75 142.063934 191743.328125 142.553314 139375.78125 144.175339 742036.9375 148.065842 106236.171875 148.075531 4974626.0 156.174637 59371644.0 160.047729 1343426.125 160.05423 845284.125 160.075562 194288496.0 160.103195 1251768.625 160.110672 388875.6875 170.190063 352464.15625 286.218262 203914.859375 303.171143 327062.21875 303.242676 48805688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353961 PEPMASS=252.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-11(2)12-9-10-16(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15) INCHIAUX=WGKSHTJJWZBTQU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353961 SCANS=10934 57.06815 4863.567383 57.070728 57977.65625 57.445511 2525.991455 63.03973 3143.223389 71.08625 140436.421875 71.089737 2379.353027 74.976936 2330.084473 83.061012 27350.126953 85.101753 99949.75 88.568611 2640.468994 91.054604 3273.143799 92.549759 14323.173828 95.060768 16671.630859 108.011627 197324.59375 109.026169 21528.351562 112.087288 9634.451172 116.735619 2714.069092 121.005913 2633.537598 124.087196 2864.817871 125.985603 2942.754639 126.002663 14237.044922 126.021988 2856329.0 126.041557 20846.537109 126.064293 3728.64209 126.102341 40676.101562 132.700012 2976.9104 138.101944 3935.410889 140.037018 4658.432129 167.048264 3670.954346 168.199554 2871.464111 170.15387 9324.720703 170.18985 35781.453125 192.099594 2865.596924 219.604187 2890.32666 234.195847 9462.395508 252.162521 1214929.5 252.205841 87015.15625 252.243027 302179.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016353962 PEPMASS=252.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-11(2)12-9-10-16(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15) INCHIAUX=WGKSHTJJWZBTQU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1106 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353962 SCANS=10935 57.0681 11771.725586 57.070751 174074.0 59.280128 6888.037598 63.039501 13522.453125 71.086273 449805.875 71.09024 19932.322266 73.14502 7818.786621 75.371513 12603.436523 80.965088 8269.779297 83.061028 8554.335938 85.101753 312703.40625 95.060783 16923.138672 108.011681 601113.5625 112.087303 19452.076172 126.002701 61149.164062 126.022011 8950127.0 126.03717 53326.707031 126.041283 46735.085938 126.102577 10579.783203 138.10228 29828.880859 166.010635 9589.165039 177.073181 24675.939453 234.197006 23154.615234 252.162384 4231394.5 252.2061 144990.875 252.242828 62643.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016353963 PEPMASS=274.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-Nonanone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-3-4-5-6-7-8-11(2)12-9-10-16(13,14)15/h11-12H,3-10H2,1-2H3,(H,13,14,15) INCHIAUX=WGKSHTJJWZBTQU-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:1200 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353963 SCANS=10936 57.07069 19282.880859 62.762951 1827.6521 66.209053 1853.658203 69.07045 2665.241943 71.086197 38709.105469 71.089767 3588.147461 81.070419 4420.692871 84.044884 33049.359375 84.081093 3659.163086 85.065239 4932.937012 85.101784 32118.769531 88.022087 45422.128906 90.037666 6320.738281 92.55114 2646.261719 95.08577 6107.008301 97.065193 6271.907715 100.98674 2273.710693 102.055199 28266.943359 102.091568 6457.635742 112.075798 2601.713623 115.824623 2458.822266 118.032013 5234.505859 120.03614 4425.77002 120.044472 80362.0625 120.053017 4604.801758 121.101486 3947.041504 130.049805 71972.375 130.086243 14040.56543 130.715042 2453.564209 131.053558 4835.043457 134.016556 5401.20752 134.026932 170642.0 136.042374 7007.606445 139.111572 296551.84375 141.127991 2635.310059 144.065292 4358.025879 148.014771 6758.11084 148.039108 966553.875 148.059784 65904.375 148.071518 3630.804688 148.096512 23398.248047 150.05481 10684.833008 152.798187 2498.932861 173.083038 2567.099609 175.087204 6650.025391 176.070297 61411.136719 193.425308 2374.174805 211.114517 6656.537598 221.154343 2405.009033 228.141342 5866.937012 228.194901 3922.114014 236.939575 2796.898682 246.184677 10748.652344 256.13562 12856.449219 274.118011 5395.920898 274.147064 173818.1875 274.179596 728284.375 274.242828 9303.415039 274.276672 4744.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016353964 PEPMASS=287.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H30N2/c1-3-4-5-6-7-10-16(2)20-14-13-17-15-21-19-12-9-8-11-18(17)19/h8-9,11-12,15-16,20-21H,3-7,10,13-14H2,1-2H3 INCHIAUX=VFXWVRGLNNBEMZ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353964 SCANS=10937 51.024071 9265.448242 54.144489 9351.084961 57.058529 18595.980469 57.070621 59355.3125 58.065979 1706065.375 58.072041 12236.991211 63.059101 8631.050781 64.467491 10390.086914 65.214203 9932.68457 69.008369 9586.260742 71.086166 142110.75 71.811279 13934.165039 72.081543 37902.171875 77.039673 16571.054688 83.599113 9379.901367 85.101799 106297.796875 86.09713 26048.84375 87.851196 10462.422852 91.054848 17008.369141 92.551193 16805.029297 115.054626 40201.117188 117.058113 28157.003906 117.062073 11102.370117 117.070053 115041.015625 118.065239 312396.78125 127.054443 11940.196289 132.070602 20582.857422 132.08075 573500.6875 141.35054 14235.430664 143.073105 92333.71875 144.030136 22694.388672 144.050247 86140.992188 144.057129 195971.84375 144.062408 142664.265625 144.080688 28079960.0 144.099625 142493.953125 144.104385 195251.8125 144.111313 52745.628906 144.125031 37994.539062 144.174286 154836.421875 145.064117 21181.558594 146.096298 17947.583984 155.059708 13269.520508 156.140106 44386.667969 156.14801 91316.90625 156.174576 14508449.0 156.195526 48536.042969 156.201599 92481.382812 156.224243 17221.474609 161.107834 12565.75 170.189926 68413.65625 225.505219 11759.980469 270.220764 46795.125 287.18161 44326.546875 287.247711 7299915.5 287.299896 40484.097656 287.313751 54749.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016353965 PEPMASS=287.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H30N2/c1-3-4-5-6-7-10-16(2)20-14-13-17-15-21-19-12-9-8-11-18(17)19/h8-9,11-12,15-16,20-21H,3-7,10,13-14H2,1-2H3 INCHIAUX=VFXWVRGLNNBEMZ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353965 SCANS=10938 50.973572 87316.375 51.475521 95954.296875 57.070789 247409.890625 58.063068 280656.96875 58.06599 7378296.0 58.069012 172783.828125 60.372971 119543.96875 71.086189 622277.1875 72.081261 177696.9375 79.656776 104195.523438 84.739708 107175.148438 85.101707 435446.09375 92.553467 301207.59375 115.054337 130966.710938 117.070107 351017.65625 118.065353 1336716.875 125.130699 115233.28125 132.080688 2273778.5 143.072647 187088.515625 144.050171 299418.3125 144.057068 770294.25 144.061783 508632.5 144.080673 120490688.0 144.09938 919339.9375 144.104004 918245.125 144.117401 196349.421875 144.174362 517111.21875 156.174545 62119172.0 156.200623 381243.0 170.189926 241106.4375 188.903687 114705.148438 216.439148 123790.84375 247.300659 126325.140625 270.220886 185377.65625 287.247681 30681988.0 END IONS BEGIN IONS TITLE=CCMSLIB00016353966 PEPMASS=287.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H30N2/c1-3-4-5-6-7-10-16(2)20-14-13-17-15-21-19-12-9-8-11-18(17)19/h8-9,11-12,15-16,20-21H,3-7,10,13-14H2,1-2H3 INCHIAUX=VFXWVRGLNNBEMZ-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353966 SCANS=10939 50.155991 3354.598145 50.505409 3180.706299 55.647881 3844.866943 58.066002 46243.804688 61.922562 4068.315186 66.068077 3961.455566 69.070648 9848.286133 71.085968 7840.947754 77.415398 4218.762207 81.070343 4412.697266 85.101799 6532.279785 92.550262 13453.995117 92.55555 4643.672852 94.809624 4612.372559 95.085632 4084.215332 109.101562 6430.983398 111.116966 28782.330078 115.032516 74734.78125 118.065033 8890.138672 118.518799 4199.631836 121.192612 4933.344238 131.861801 3790.553955 132.08049 9385.31543 132.93512 4240.894531 136.995331 4507.241211 141.498688 4229.699219 144.080643 740483.1875 156.174515 214840.34375 159.628372 4906.807129 159.640976 4735.424805 161.03772 97521.90625 166.011734 4269.408203 174.091599 6601.296387 184.170273 5320.227051 246.832535 4592.320801 251.199371 10271.952148 270.215149 5287.706543 287.078613 6447.004883 287.178009 53803.320312 287.247772 85478.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016353967 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H29NO/c1-3-4-5-6-7-8-15(2)18-14-13-16-9-11-17(19)12-10-16/h9-12,15,18-19H,3-8,13-14H2,1-2H3 INCHIAUX=XVXMNGQEMRIQNY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353967 SCANS=10940 53.270721 22738.375 55.018749 24182.119141 56.050282 56123.847656 57.070751 681934.6875 57.073528 28735.794922 64.006554 24438.388672 66.056847 154685.375 68.487587 22862.556641 71.08622 1844702.125 71.089417 33038.886719 72.089447 35025.300781 77.039558 127286.007812 85.096527 59845.050781 85.101723 1452666.0 85.105728 23248.386719 89.57003 30918.470703 90.03772 476234.15625 91.036423 28084.302734 91.041328 210249.5 91.05455 318813.5625 92.027618 53560.488281 92.033493 2049738.75 92.037827 46643.414062 92.039368 65579.21875 92.547363 50501.46875 92.553299 103785.117188 93.064423 31082.888672 93.070358 1088110.125 93.074707 19799.751953 95.049507 120775.789062 103.054337 416658.34375 105.070251 82337.210938 110.707703 29542.546875 118.032188 92258.742188 119.035637 63253.066406 119.50383 28688.134766 120.028191 682091.375 120.081017 103811.679688 121.027153 47868.75 121.030602 45096.917969 121.036308 132641.46875 121.041367 183207.59375 121.046516 592934.25 121.050797 385179.25 121.06488 86431888.0 121.079224 511122.09375 121.083023 536733.25 121.088463 222668.109375 121.093727 103282.554688 121.097977 73145.820312 121.104584 33186.390625 121.108307 36823.144531 135.079941 37285.9375 136.042343 191586.03125 136.075745 166125.0 137.045288 121609.359375 138.038147 1860545.625 138.04686 150481.734375 138.091171 3604488.5 144.1745 7283670.5 149.095901 57398.152344 156.174103 62942.285156 158.724564 26063.974609 175.130188 30805.544922 218.173874 125362.335938 246.221481 95037.835938 247.205368 398393.125 264.108826 38913.109375 264.120972 57840.015625 264.183319 2450426.5 264.231781 68629976.0 264.278595 376482.15625 264.290466 503243.875 264.306915 167743.0625 264.323669 65814.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016353968 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H29NO/c1-3-4-5-6-7-8-15(2)18-14-13-16-9-11-17(19)12-10-16/h9-12,15,18-19H,3-8,13-14H2,1-2H3 INCHIAUX=XVXMNGQEMRIQNY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353968 SCANS=10941 54.12014 4798.207031 55.283009 5130.397949 56.050331 85028.84375 57.05389 6574.558105 57.07077 124312.4375 58.07428 17606.292969 62.020222 4814.911133 66.043861 6311.067871 66.502823 4885.852051 67.268448 4860.489746 67.721603 5868.827148 68.345047 5397.304688 71.086288 340212.34375 72.089653 32648.179688 73.092987 11780.05957 74.271721 5894.890137 75.007263 24824.994141 85.101799 265706.5625 86.105217 24018.537109 90.03199 12102.530273 90.033417 7471.755371 90.037773 407332.59375 90.043533 14887.297852 91.036537 26308.802734 91.041389 127486.679688 91.054947 6819.109863 92.021606 20609.572266 92.033539 2087312.25 92.043457 12490.067383 92.045303 11618.992188 92.549377 13907.647461 93.070473 7263.825195 102.05545 16312.814453 104.059227 6164.686523 115.725548 5585.091309 118.032417 98609.867188 119.036179 78699.054688 120.02816 796461.9375 120.036423 45878.074219 121.012154 24476.285156 121.064957 629272.8125 136.042648 174600.046875 137.046478 194743.4375 138.038315 1957253.0 138.047089 155053.421875 138.091278 23420.314453 144.174728 62468.742188 156.216278 6578.521484 156.534607 6210.273438 173.80983 7619.796387 175.131943 9142.607422 178.487534 8477.925781 216.177338 12820.289062 218.17247 137528.0 255.317413 5941.466797 264.179169 3460436.0 264.229767 606626.0625 264.255585 17032.017578 264.273804 13171.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016353969 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H29NO/c1-3-4-5-6-7-8-15(2)18-14-13-16-9-11-17(19)12-10-16/h9-12,15,18-19H,3-8,13-14H2,1-2H3 INCHIAUX=XVXMNGQEMRIQNY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353969 SCANS=10942 50.374039 1906.214966 56.149311 1987.815552 59.43401 1593.495483 62.66206 1795.989258 81.033897 2379.023193 81.912918 1594.033936 92.553726 5203.183105 121.018402 1857.121704 121.064827 43301.0 132.080765 2311.033203 144.174622 3367.307129 202.083786 2177.005371 264.122467 3269.208252 264.20166 3296.513428 264.231903 89473.320312 264.256165 2944.564941 END IONS BEGIN IONS TITLE=CCMSLIB00016353970 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-Nonanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)NCCc1ccc(O)cc1 INCHI=InChI=1S/C17H29NO/c1-3-4-5-6-7-8-15(2)18-14-13-16-9-11-17(19)12-10-16/h9-12,15,18-19H,3-8,13-14H2,1-2H3 INCHIAUX=XVXMNGQEMRIQNY-UHFFFAOYSA-N PUBMED=2-Nonanone_Amine_batch2_P2_E12.mzML:scan:4672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353970 SCANS=10943 57.070709 6262.557129 60.441441 3216.2771 66.505051 3200.578125 71.086037 10073.714844 78.623154 3044.759766 81.033974 12929.883789 85.101608 12506.026367 89.060089 3219.915283 92.552063 15963.984375 93.070343 5175.373535 107.070374 15342.449219 108.65876 3865.998535 121.06488 398252.0 124.391693 3638.871338 138.091553 24736.794922 144.17453 42831.234375 182.081619 3980.220947 191.836456 4250.842773 201.54599 3653.674316 222.781525 3190.9375 225.042786 9893.441406 259.278015 3506.787109 264.121643 11071.724609 264.169495 5029.212402 264.187256 7239.578613 264.231781 905621.375 END IONS BEGIN IONS TITLE=CCMSLIB00016353971 PEPMASS=274.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO8P/c1-4(7(11)12)8-2-5(9)6(10)3-16-17(13,14)15/h4-6,8-10H,2-3H2,1H3,(H,11,12)(H2,13,14,15)/t4?,5-,6+/m0/s1 INCHIAUX=NTIMDLQOUGEGOK-DUAGOPDLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353971 SCANS=10944 78.495537 1759.986328 84.663483 1913.692993 86.060303 2605.227051 89.042343 2415.312988 92.548622 3169.322021 92.553993 2373.874268 94.065689 5397.456543 102.055267 13602.46582 102.090897 2063.208252 105.070351 4771.82666 111.044197 3777.483887 112.075974 7533.910156 130.086243 364538.25 140.070679 12452.633789 144.102051 2475.23291 148.096695 2305.436768 158.081055 21054.765625 161.097046 2089.339355 172.967911 1955.708984 176.091583 398177.6875 228.062241 14705.618164 274.068146 81619.6875 274.252075 22639.533203 274.275146 7773.469727 END IONS BEGIN IONS TITLE=CCMSLIB00016353972 PEPMASS=296.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H16NO8P/c1-4(7(11)12)8-2-5(9)6(10)3-16-17(13,14)15/h4-6,8-10H,2-3H2,1H3,(H,11,12)(H2,13,14,15)/t4?,5-,6+/m0/s1 INCHIAUX=NTIMDLQOUGEGOK-DUAGOPDLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353972 SCANS=10945 61.889858 1602.967773 86.951042 1890.670898 92.547997 1536.747192 95.619179 1853.934082 105.070107 3266.837158 120.966331 8246.042969 130.08638 13132.572266 170.07872 2373.87915 176.091721 13814.222656 198.059616 1623.426025 198.073486 101917.539062 198.092148 3240.787109 202.007767 1916.22876 216.082581 2327.642334 217.469116 2103.138916 278.040466 3779.24707 296.050201 40658.015625 296.236725 5946.786621 296.3302 14330.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016353973 PEPMASS=359.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N4O8P/c11-10(12)13-3-1-2-6(9(17)18)14-4-7(15)8(16)5-22-23(19,20)21/h6-8,14-16H,1-5H2,(H,17,18)(H4,11,12,13)(H2,19,20,21)/t6?,7-,8+/m0/s1 INCHIAUX=RUWIVODTHRHWND-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353973 SCANS=10946 50.526051 2866.584229 60.05637 5736.921387 65.287804 4108.149902 70.062103 3387.918945 70.065819 54620.046875 72.081444 16390.919922 80.046127 3114.69458 84.081131 8467.756836 92.548683 7748.652344 92.554657 5415.109863 92.909767 2838.776123 96.358139 2545.551514 96.415031 2629.415527 97.076309 13034.433594 97.726303 2627.522217 98.060257 5272.355469 98.096481 2935.012451 100.076157 5300.394043 104.071114 24559.576172 112.07531 7391.271973 112.087242 109680.609375 113.070892 8695.904297 114.090279 5852.162598 114.102859 179559.921875 116.062813 5615.599609 116.070793 103622.609375 122.09597 3883.672852 127.470963 2786.54834 128.070892 19878.517578 130.097458 104573.445312 140.08139 6888.896484 149.399277 2641.481689 156.101807 11471.426758 156.204193 2754.785645 157.143311 3556.682129 158.092331 305694.09375 158.101715 5707.941895 158.117401 529326.3125 174.112396 9862.041992 176.127869 5266.007812 184.096405 9578.000977 200.139496 8369.933594 201.12294 29781.773438 202.107178 1141664.75 215.150467 30524.279297 216.135254 4473.225098 217.16629 16598.558594 219.134598 3106.073975 220.117096 15858.824219 236.068497 6145.400879 243.145615 22873.029297 244.128082 10864.267578 254.078125 6958.761719 261.097809 12489.563477 261.155487 2004870.375 261.201477 12365.863281 261.212555 14338.112305 262.138458 3481.770264 279.166199 58184.101562 300.083282 3890.558105 324.092468 5457.369629 331.828003 2782.226807 341.121674 31910.332031 342.105865 6724.018555 359.131866 391610.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016353974 PEPMASS=381.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N4O8P/c11-10(12)13-3-1-2-6(9(17)18)14-4-7(15)8(16)5-22-23(19,20)21/h6-8,14-16H,1-5H2,(H,17,18)(H4,11,12,13)(H2,19,20,21)/t6?,7-,8+/m0/s1 INCHIAUX=RUWIVODTHRHWND-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353974 SCANS=10947 61.81131 2291.023682 61.919521 2962.967773 68.05864 2112.839111 70.06572 3298.595703 75.234261 2625.284668 92.551758 3162.529541 93.31916 2229.161377 112.086899 7495.119629 114.103569 5230.915527 116.070717 2996.1521 130.09729 4795.64209 134.534042 2338.421387 135.926865 2352.190674 158.0923 9874.078125 158.117264 19879.220703 162.063751 33423.253906 177.0242 4901.425293 177.060776 7511.123535 180.074097 41954.074219 184.057648 6608.51416 202.107101 39157.054688 206.019287 5896.644043 220.117752 2817.112549 223.082352 3775.663086 223.104935 155935.15625 224.089172 56964.320312 241.115204 89639.695312 255.141632 12089.375 261.155212 53896.582031 261.18103 4830.539551 265.097717 5018.055664 265.126801 145475.421875 265.156464 3623.724609 266.110321 9054.482422 279.166321 6624.648438 283.137268 314924.84375 310.211121 2811.577881 345.092529 4899.359375 346.077179 5184.023926 363.103516 34541.949219 381.113708 77847.960938 381.18811 4749.56543 381.332489 6337.132324 END IONS BEGIN IONS TITLE=CCMSLIB00016353975 PEPMASS=359.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C10H23N4O8P/c11-6(9(17)18)2-1-3-13-10(12)14-4-7(15)8(16)5-22-23(19,20)21/h6-8,15-16H,1-5,11H2,(H,17,18)(H3,12,13,14)(H2,19,20,21)/t6?,7-,8+/m0/s1 INCHIAUX=CRLACMLIIDYEMD-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353975 SCANS=10948 50.526051 2866.584229 60.05637 5736.921387 65.287804 4108.149902 70.062103 3387.918945 70.065819 54620.046875 72.081444 16390.919922 80.046127 3114.69458 84.081131 8467.756836 92.548683 7748.652344 92.554657 5415.109863 92.909767 2838.776123 96.358139 2545.551514 96.415031 2629.415527 97.076309 13034.433594 97.726303 2627.522217 98.060257 5272.355469 98.096481 2935.012451 100.076157 5300.394043 104.071114 24559.576172 112.07531 7391.271973 112.087242 109680.609375 113.070892 8695.904297 114.090279 5852.162598 114.102859 179559.921875 116.062813 5615.599609 116.070793 103622.609375 122.09597 3883.672852 127.470963 2786.54834 128.070892 19878.517578 130.097458 104573.445312 140.08139 6888.896484 149.399277 2641.481689 156.101807 11471.426758 156.204193 2754.785645 157.143311 3556.682129 158.092331 305694.09375 158.101715 5707.941895 158.117401 529326.3125 174.112396 9862.041992 176.127869 5266.007812 184.096405 9578.000977 200.139496 8369.933594 201.12294 29781.773438 202.107178 1141664.75 215.150467 30524.279297 216.135254 4473.225098 217.16629 16598.558594 219.134598 3106.073975 220.117096 15858.824219 236.068497 6145.400879 243.145615 22873.029297 244.128082 10864.267578 254.078125 6958.761719 261.097809 12489.563477 261.155487 2004870.375 261.201477 12365.863281 261.212555 14338.112305 262.138458 3481.770264 279.166199 58184.101562 300.083282 3890.558105 324.092468 5457.369629 331.828003 2782.226807 341.121674 31910.332031 342.105865 6724.018555 359.131866 391610.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016353976 PEPMASS=381.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C10H23N4O8P/c11-6(9(17)18)2-1-3-13-10(12)14-4-7(15)8(16)5-22-23(19,20)21/h6-8,15-16H,1-5,11H2,(H,17,18)(H3,12,13,14)(H2,19,20,21)/t6?,7-,8+/m0/s1 INCHIAUX=CRLACMLIIDYEMD-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353976 SCANS=10949 61.81131 2291.023682 61.919521 2962.967773 68.05864 2112.839111 70.06572 3298.595703 75.234261 2625.284668 92.551758 3162.529541 93.31916 2229.161377 112.086899 7495.119629 114.103569 5230.915527 116.070717 2996.1521 130.09729 4795.64209 134.534042 2338.421387 135.926865 2352.190674 158.0923 9874.078125 158.117264 19879.220703 162.063751 33423.253906 177.0242 4901.425293 177.060776 7511.123535 180.074097 41954.074219 184.057648 6608.51416 202.107101 39157.054688 206.019287 5896.644043 220.117752 2817.112549 223.082352 3775.663086 223.104935 155935.15625 224.089172 56964.320312 241.115204 89639.695312 255.141632 12089.375 261.155212 53896.582031 261.18103 4830.539551 265.097717 5018.055664 265.126801 145475.421875 265.156464 3623.724609 266.110321 9054.482422 279.166321 6624.648438 283.137268 314924.84375 310.211121 2811.577881 345.092529 4899.359375 346.077179 5184.023926 363.103516 34541.949219 381.113708 77847.960938 381.18811 4749.56543 381.332489 6337.132324 END IONS BEGIN IONS TITLE=CCMSLIB00016353977 PEPMASS=317.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H17N2O9P/c9-7(13)1-4(8(14)15)10-2-5(11)6(12)3-19-20(16,17)18/h4-6,10-12H,1-3H2,(H2,9,13)(H,14,15)(H2,16,17,18)/t4?,5-,6+/m0/s1 INCHIAUX=IJEVPHSMRBSABH-DUAGOPDLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353977 SCANS=10950 53.06908 1960.02771 53.31255 2148.994385 68.05014 2548.712158 70.065613 6698.019531 71.725754 1967.789429 73.420502 1943.03186 91.409286 2046.470825 104.071037 15338.362305 114.05497 9183.129883 116.070778 19804.269531 117.065643 2813.531006 128.033508 3983.552246 130.086197 2761.233398 135.025665 2287.990234 137.1707 2296.222168 138.054306 3409.619873 142.049759 17672.119141 145.060562 13335.920898 156.06575 4780.529785 160.060242 630711.375 173.091904 44484.347656 194.021515 2610.59082 201.087097 4202.973145 201.123489 7626.285156 202.048935 5188.040527 202.071182 6725.605469 202.106888 22198.919922 219.09726 223516.984375 219.133286 8868.134766 236.031464 12819.204102 254.042007 33859.28125 258.037781 5498.705078 299.064758 6394.646973 299.097595 4621.878418 300.082458 2744.624268 317.074036 97950.4375 317.110443 29498.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016353978 PEPMASS=318.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO10P/c10-5(6(11)3-19-20(16,17)18)2-9-4(8(14)15)1-7(12)13/h4-6,9-11H,1-3H2,(H,12,13)(H,14,15)(H2,16,17,18)/t4?,5-,6+/m0/s1 INCHIAUX=OGGZNBXGVQXWEG-DUAGOPDLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:3055 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353978 SCANS=10951 60.162868 1781.969849 71.069382 2023.150146 71.844467 2200.046875 73.73732 2129.616211 75.559898 1836.394531 92.55291 2558.859863 100.039719 3052.641846 105.070084 3291.711914 114.055038 3045.04541 128.034225 7447.279297 130.086121 9453.68457 142.049744 10374.608398 146.044907 7071.719238 156.065643 2661.661133 160.060287 188394.078125 160.079849 2921.826416 166.0504 2068.30542 174.075989 100723.273438 184.060516 5599.05127 202.070938 10774.166016 220.081329 181828.75 236.030884 4909.741699 254.042831 6269.370117 318.024353 3831.169434 318.058014 39780.449219 318.314911 9410.526367 END IONS BEGIN IONS TITLE=CCMSLIB00016353979 PEPMASS=332.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H18NO10P/c11-6(7(12)4-20-21(17,18)19)3-10-5(9(15)16)1-2-8(13)14/h5-7,10-12H,1-4H2,(H,13,14)(H,15,16)(H2,17,18,19)/t5?,6-,7+/m0/s1 INCHIAUX=UFOQTDRWBRHVNC-BOJSHJERSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353979 SCANS=10952 84.045052 4766.467285 91.35894 2120.611328 91.601753 1871.929443 92.549919 4679.068848 92.555153 3681.510498 95.138298 1984.463135 97.363503 2495.463135 104.070732 4465.268066 114.055367 5502.582031 126.05471 7765.723633 130.049698 4946.091309 131.062393 2206.509766 133.031982 2565.399902 142.04921 3675.087158 142.086273 3126.959717 152.071121 2620.969727 160.059723 3324.396973 170.081284 2912.7146 172.060257 9359.775391 188.091629 113993.640625 188.947449 2394.439453 198.075302 5923.927734 216.086517 23093.058594 217.124512 3082.493652 221.610092 2159.7229 223.064362 5309.28418 225.043472 3047.78125 227.94313 2286.16626 234.096771 95745.554688 234.152435 4907.124512 236.644287 2501.478027 270.793396 2719.844238 286.067139 5070.796387 296.052856 6016.441895 332.073669 26716.412109 332.261597 5868.508789 332.297882 3204.322266 END IONS BEGIN IONS TITLE=CCMSLIB00016353980 PEPMASS=331.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H19N2O9P/c10-8(14)2-1-5(9(15)16)11-3-6(12)7(13)4-20-21(17,18)19/h5-7,11-13H,1-4H2,(H2,10,14)(H,15,16)(H2,17,18,19)/t5?,6-,7+/m0/s1 INCHIAUX=VYGBMAMQIATVEW-BOJSHJERSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353980 SCANS=10953 51.02924 1679.595215 71.89193 1896.223145 84.044937 5274.342285 84.08139 19115.597656 92.549767 3898.179688 104.071007 23463.355469 114.055077 4147.293945 124.075409 3018.55249 126.055077 7836.859375 130.050003 65139.640625 130.086105 22661.070312 132.114685 2262.596924 137.686417 2116.058105 142.049744 9327.067383 142.086197 6789.153809 142.585907 2007.307007 152.070618 7491.395508 170.081787 2706.307861 172.06015 7367.522949 182.922729 2390.785645 187.107651 29022.378906 188.091248 23217.113281 188.127975 6813.616211 198.076035 7678.395508 202.047562 13297.859375 216.066071 4451.937988 216.086533 61478.59375 216.121201 23230.720703 233.113525 48952.144531 233.149155 51119.261719 250.04422 2848.373291 266.01535 2385.137451 296.052582 20927.53125 313.082825 3320.774902 313.116302 6965.311523 331.089722 43373.441406 331.126495 22490.890625 331.222687 3887.591553 331.308044 2308.029785 END IONS BEGIN IONS TITLE=CCMSLIB00016353981 PEPMASS=260.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H14NO8P/c8-4(1-7-2-6(10)11)5(9)3-15-16(12,13)14/h4-5,7-9H,1-3H2,(H,10,11)(H2,12,13,14)/t4-,5+/m0/s1 INCHIAUX=LLRVLCONGVDTNJ-CRCLSJGQSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353981 SCANS=10954 61.52158 2199.166016 61.662521 1891.219727 69.070824 2068.601074 80.050117 7052.248047 83.060913 2055.069824 85.052887 3621.955811 88.039993 12359.28125 91.054688 2034.035767 92.551483 2782.885254 95.049156 2754.489014 95.096161 1990.859863 97.003906 1869.654053 98.060654 12874.230469 98.252548 1810.590088 105.070053 4017.708496 111.044533 5024.266602 115.131638 3330.022461 116.070847 311683.1875 126.054939 37072.671875 130.086288 3439.415283 132.0811 6321.787109 133.031723 4134.286133 134.080399 2643.639648 134.576721 2110.577393 136.274094 2445.523926 144.065445 47328.605469 160.423553 2254.120605 162.075928 606254.9375 214.134247 10356.709961 214.908417 2365.457764 242.211548 2643.611816 260.052826 75828.90625 260.167419 5726.150879 260.239777 9874.972656 273.529358 1987.895142 275.268372 2285.478516 END IONS BEGIN IONS TITLE=CCMSLIB00016353982 PEPMASS=282.035 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H14NO8P/c8-4(1-7-2-6(10)11)5(9)3-15-16(12,13)14/h4-5,7-9H,1-3H2,(H,10,11)(H2,12,13,14)/t4-,5+/m0/s1 INCHIAUX=LLRVLCONGVDTNJ-CRCLSJGQSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353982 SCANS=10955 53.46944 1718.93103 57.025661 1779.906372 57.174141 1744.473633 65.276443 1814.331055 67.118683 1744.463135 85.131577 1635.81543 90.441643 1825.117065 91.054176 2870.077393 92.551086 2904.476562 105.070183 7274.5625 116.070648 4691.692871 120.271652 2221.653564 120.966293 14171.327148 133.031754 3599.274658 156.063171 2201.208984 162.075699 7463.242188 184.057907 97237.085938 184.074936 2693.830566 201.166565 2313.939453 202.067322 3690.867432 218.148697 2063.269043 270.638458 1957.778687 282.034332 38428.050781 282.151672 3196.686523 282.218231 4687.522949 282.314209 7700.15332 END IONS BEGIN IONS TITLE=CCMSLIB00016353983 PEPMASS=359.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H23N2O9P/c1-6(2)10(11(17)18)13-9(16)4-12-3-7(14)8(15)5-22-23(19,20)21/h6-8,10,12,14-15H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H2,19,20,21)/t7-,8+,10-/m0/s1 INCHIAUX=HBSPTNAIYRHFLD-XKSSXDPKSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353983 SCANS=10956 52.436661 4339.547363 53.06089 3943.058594 60.02602 4041.625732 62.68948 4272.676758 63.377499 5076.021484 65.28495 6973.21875 65.291718 5368.916016 68.050346 5671.347656 68.119507 4564.728516 72.081596 8339.511719 80.050163 18423.015625 84.08136 18052.197266 87.044983 6247.885742 88.886528 4639.100586 92.550133 23559.683594 98.060463 58422.179688 113.10746 15442.837891 116.070839 4496867.0 116.088081 31379.273438 116.097633 10469.827148 118.086456 28706.226562 118.338966 4894.774902 129.10231 25769.169922 129.111389 4572.133301 130.086334 33314.414062 132.530899 4885.926758 141.102081 90896.898438 155.117004 9265.768555 162.076141 24473.570312 169.097336 13626.366211 175.106995 26600.904297 179.117767 123826.179688 187.107681 109580.171875 196.036865 31239.585938 197.128403 11757.399414 203.304001 5412.362793 214.047287 147657.703125 215.138931 127740.59375 242.042496 10374.824219 243.110458 9118.792969 243.133789 110890.132812 253.753174 4891.323242 260.053131 32159.375 261.086487 20055.083984 261.099518 19010.810547 261.144196 3108780.5 261.20108 22230.089844 279.154785 7194.619141 282.834137 6146.587891 295.104431 30897.660156 313.115875 40723.011719 341.110291 103190.296875 359.12085 1067188.25 END IONS BEGIN IONS TITLE=CCMSLIB00016353984 PEPMASS=381.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H23N2O9P/c1-6(2)10(11(17)18)13-9(16)4-12-3-7(14)8(15)5-22-23(19,20)21/h6-8,10,12,14-15H,3-5H2,1-2H3,(H,13,16)(H,17,18)(H2,19,20,21)/t7-,8+,10-/m0/s1 INCHIAUX=HBSPTNAIYRHFLD-XKSSXDPKSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353984 SCANS=10957 55.046692 2211.481934 55.151001 2207.847412 55.71796 2089.492188 60.561508 2226.244873 70.781036 2660.797852 76.701263 2566.644043 81.668541 2968.599854 110.575607 2333.016602 116.070847 127500.164062 120.966553 12938.449219 126.052757 5823.202637 152.068604 5660.712402 156.062973 11883.979492 162.076981 2980.981934 177.024323 10816.879883 177.060989 24592.166016 184.057922 497807.3125 199.990997 3417.324951 202.06871 13593.952148 236.029144 5721.293945 237.121063 3238.195557 255.130814 5455.304688 261.144073 32329.625 264.023804 19153.625 282.034119 29601.591797 283.092438 5018.993652 283.126068 1011918.5 301.136505 32394.105469 363.091888 22391.294922 381.102966 229549.1875 381.333221 18571.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016353985 PEPMASS=340.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C10H18N3O8P/c14-8(9(15)4-21-22(18,19)20)3-12-7(10(16)17)1-6-2-11-5-13-6/h2,5,7-9,12,14-15H,1,3-4H2,(H,11,13)(H,16,17)(H2,18,19,20)/t7?,8-,9+/m0/s1 INCHIAUX=GJVLEFHUABUDOC-SXNZSPLWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353985 SCANS=10958 54.67823 2304.326904 68.050217 5132.457031 72.037827 2422.154785 83.060959 15157.015625 84.044853 4619.353027 92.55365 7507.669434 95.05603 4061.642578 95.060806 107735.367188 95.066307 2281.099121 104.070717 9133.944336 107.06076 2974.479248 110.07164 15704.288086 111.055794 12389.913086 112.087196 3821.50415 116.070824 258629.625 116.077881 4227.977539 122.071274 9466.756836 124.087013 57942.414062 134.16362 3036.614014 138.101974 3931.641357 139.050735 3392.855957 150.09111 4848.138672 150.102478 60971.847656 156.076843 10104.704102 160.047348 5453.384277 160.060257 72564.335938 160.08696 14083.192383 162.102448 26417.816406 168.076538 9427.823242 170.858917 3011.120117 178.097336 227693.828125 180.11293 7680.719727 196.107925 699537.1875 198.123459 91350.5 198.141953 3386.231934 206.090683 2571.862061 214.11853 59477.496094 216.134064 10739.579102 224.102585 11835.15625 242.113159 666297.25 260.123688 75899.398438 276.074158 76721.109375 294.084534 159007.875 294.315552 6248.508789 304.069305 8853.304688 322.079529 116289.492188 340.089996 474335.53125 340.320953 6413.835938 340.393127 23572.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016353986 PEPMASS=362.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C10H18N3O8P/c14-8(9(15)4-21-22(18,19)20)3-12-7(10(16)17)1-6-2-11-5-13-6/h2,5,7-9,12,14-15H,1,3-4H2,(H,11,13)(H,16,17)(H2,18,19,20)/t7?,8-,9+/m0/s1 INCHIAUX=GJVLEFHUABUDOC-SXNZSPLWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353986 SCANS=10959 52.945141 1985.235107 54.615009 1760.182739 56.577339 2193.340576 57.604809 1893.413086 60.378609 2054.901123 66.964043 1830.339111 95.06076 3569.058838 95.342789 2231.297852 95.349052 1928.647583 112.963463 2068.948486 116.070877 12053.94043 117.04216 5195.42627 120.966293 4236.344238 126.052391 3339.670166 133.037262 12491.510742 146.067947 2866.1521 176.078217 3522.28418 178.096954 9563.137695 182.041992 10633.100586 188.508133 2547.379639 196.108002 32425.978516 218.089905 9746.358398 220.105164 12129.147461 222.989304 2374.879639 236.09906 4334.425293 242.113235 16727.679688 246.085205 16164.30957 264.095184 333482.5625 282.104675 16456.873047 326.049957 4380.817871 344.061249 32021.498047 362.071686 88408.070312 362.269714 3946.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016353987 PEPMASS=302.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C8H16NO7PS/c10-6(7(11)4-16-17(13,14)15)3-9-5-1-2-18-8(5)12/h5-7,9-11H,1-4H2,(H2,13,14,15)/t5-,6-,7+/m0/s1 INCHIAUX=DBNVFCLELOGNCB-LYFYHCNISA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353987 SCANS=10960 51.016449 25956.476562 51.018501 7910.177246 55.189899 7242.318848 56.050529 10743.322266 57.897469 7220.754883 68.05024 19280.847656 73.011543 13219.984375 81.750816 8670.556641 84.045021 24772.191406 85.05278 22593.072266 87.044998 12180.34082 90.037659 27601.34375 92.5513 41474.230469 94.065727 23013.302734 98.984528 40732.316406 101.005737 45002.3125 102.03759 487216.375 102.055412 48766.699219 104.071121 14523.449219 112.075943 320174.1875 112.083656 19713.917969 116.053192 18529.333984 118.032341 15651.914062 124.075562 46143.328125 130.023285 13887.758789 130.032166 140393.984375 130.067871 9301.337891 130.085922 56541.71875 132.047638 39147.0 140.052765 122479.804688 142.086197 415587.6875 158.063324 1683761.5 160.043243 11027.268555 167.463654 8714.793945 168.047821 46992.894531 176.024506 16084.199219 176.033264 18206.117188 176.042023 71432.171875 176.048447 56322.148438 176.073853 9280281.0 176.099182 53720.324219 176.105835 57891.742188 186.058136 244595.28125 204.029037 70931.398438 204.037003 52362.914062 204.068771 8895248.0 204.100113 37703.691406 204.108887 56300.058594 222.052048 32693.724609 240.062912 187721.5625 272.268036 9984.036133 274.05069 127703.429688 283.678345 9858.804688 284.036163 54069.589844 302.045319 1495915.375 302.268921 16063.894531 END IONS BEGIN IONS TITLE=CCMSLIB00016353988 PEPMASS=324.027 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C8H16NO7PS/c10-6(7(11)4-16-17(13,14)15)3-9-5-1-2-18-8(5)12/h5-7,9-11H,1-4H2,(H2,13,14,15)/t5-,6-,7+/m0/s1 INCHIAUX=DBNVFCLELOGNCB-LYFYHCNISA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353988 SCANS=10961 55.273331 2835.801025 56.51194 4469.456055 57.207291 2699.084473 60.975121 2897.125244 66.702919 3007.239014 89.415977 2975.283447 92.549026 4860.894043 92.554253 4153.836914 102.037422 7030.426758 102.288887 3413.932373 112.07579 10042.672852 120.966293 230230.75 120.97522 8639.506836 124.076157 3440.693115 138.976578 6437.910156 140.052704 4448.700195 141.660339 3202.11084 142.086395 18054.931641 152.067978 38131.632812 158.063309 71447.984375 159.928238 3725.667236 166.028458 4594.483398 176.073868 353104.875 176.089752 5821.238281 178.008591 53797.566406 184.222458 3478.495361 186.05925 6443.873535 191.040131 15029.429688 191.076691 26745.501953 195.980988 3489.461426 198.055893 3826.527344 204.068848 244926.9375 208.039917 10477.533203 226.004684 19227.423828 226.050613 2573378.25 226.08754 10778.496094 226.097137 17567.589844 226.11055 7323.756836 244.041336 2529.209961 244.061127 195661.671875 278.259094 9937.701172 288.006348 19513.371094 306.016357 56542.652344 324.027313 1089805.5 324.198639 6903.924316 324.264038 9737.621094 324.362183 8433.59668 END IONS BEGIN IONS TITLE=CCMSLIB00016353989 PEPMASS=316.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22NO8P/c1-3-6(2)9(10(14)15)11-4-7(12)8(13)5-19-20(16,17)18/h6-9,11-13H,3-5H2,1-2H3,(H,14,15)(H2,16,17,18)/t6-,7-,8+,9-/m0/s1 INCHIAUX=NFGOJVXREQUWBL-MAUMQABQSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353989 SCANS=10962 50.67609 1834.154907 53.60828 1628.358032 53.632118 1884.645264 55.081711 1718.130249 57.727329 2012.947266 58.184429 1822.668945 58.477589 2214.157959 69.848808 1897.477661 76.722557 2455.48291 87.044037 2045.963379 92.549591 2163.081299 98.096573 2088.045654 116.070839 3315.834717 116.107613 3666.624268 123.809486 2032.828247 128.107162 3078.631348 144.10202 7362.114258 154.122482 4139.066406 172.133026 240887.8125 172.148743 4485.706055 190.143967 4198.894043 200.128647 6099.782715 215.58226 2334.332031 218.138443 140076.5625 234.743393 2159.923584 252.099457 2939.205811 270.109833 43269.359375 316.115143 73424.828125 316.153168 3171.972412 316.286072 7214.331055 END IONS BEGIN IONS TITLE=CCMSLIB00016353990 PEPMASS=338.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H22NO8P/c1-3-6(2)9(10(14)15)11-4-7(12)8(13)5-19-20(16,17)18/h6-9,11-13H,3-5H2,1-2H3,(H,14,15)(H2,16,17,18)/t6-,7-,8+,9-/m0/s1 INCHIAUX=NFGOJVXREQUWBL-MAUMQABQSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353990 SCANS=10963 52.645802 1623.128418 69.44986 2078.888916 82.984894 2067.661133 84.800888 2000.131958 85.165009 2054.458252 92.550743 2464.892578 100.114288 2323.881104 111.044113 2778.434326 120.966423 13624.942383 126.052658 9989.035156 154.122055 2151.945068 172.133057 36168.207031 212.125137 6233.89209 218.138794 14881.991211 224.029312 6264.214355 240.12027 125207.273438 240.145279 3123.642578 253.496429 2501.953613 258.131195 4231.713867 320.086151 8261.839844 338.097168 72906.851562 338.376221 4955.57373 END IONS BEGIN IONS TITLE=CCMSLIB00016353991 PEPMASS=331.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O8P/c11-7(10(15)16)3-1-2-4-12-5-8(13)9(14)6-20-21(17,18)19/h7-9,12-14H,1-6,11H2,(H,15,16)(H2,17,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=HVXRWIOOASCSSB-SXNZSPLWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353991 SCANS=10964 68.351089 2466.131592 70.156723 2216.914062 79.7929 2309.491943 84.081398 260651.3125 86.060516 4491.960449 86.096809 6269.831543 92.55162 3897.955322 98.096786 8478.895508 104.070976 112167.921875 104.078003 4985.382812 106.073387 2561.925537 112.075737 6898.759277 114.090973 4586.277832 115.633873 2538.662354 126.091583 5347.373535 128.070007 3037.32666 130.086288 316258.5 134.096436 9694.295898 142.086136 23147.082031 152.106995 7109.578613 153.511963 2772.884277 169.133392 7328.859375 170.117325 15229.823242 172.132919 5695.662109 182.053619 2682.660889 187.143799 19659.806641 188.128052 89968.109375 188.144562 5671.536621 197.128494 3267.672607 198.112076 9319.645508 199.991287 13778.780273 200.040558 5621.65625 202.04718 12346.255859 215.139282 19235.970703 216.122879 347765.1875 233.101166 3724.281982 233.149353 756427.75 250.082932 14049.875 251.159836 10208.563477 268.094086 27732.857422 295.104401 8720.598633 296.089203 5385.389648 299.275116 3739.006836 313.115265 110230.460938 314.100403 5807.29248 331.125946 315291.5625 331.22641 3423.105225 331.297821 2968.425293 338.29892 2698.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016353992 PEPMASS=353.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O8P/c11-7(10(15)16)3-1-2-4-12-5-8(13)9(14)6-20-21(17,18)19/h7-9,12-14H,1-6,11H2,(H,15,16)(H2,17,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=HVXRWIOOASCSSB-SXNZSPLWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353992 SCANS=10965 52.07476 2115.004639 53.038631 1894.439087 84.081383 6416.593262 90.976929 3098.839111 92.549156 8714.40625 92.555382 4734.785156 104.07106 5100.21875 108.066261 2181.805176 117.607422 2036.880615 120.966492 4054.276855 126.051773 3633.422363 130.086472 11239.87793 135.227676 2223.616211 137.126968 1992.128784 152.068069 3357.179443 174.08905 3669.67627 204.17337 2684.671631 210.110153 22695.542969 212.668137 3124.963379 216.122208 5685.95166 220.094025 21407.599609 227.136749 2786.347412 233.149155 18716.455078 237.121094 4162.719727 238.104553 29382.195312 255.131119 314822.53125 263.579834 2331.876953 273.14035 3100.094727 317.086304 3740.125732 324.040344 2316.068604 335.097839 8397.602539 353.108215 70402.75 353.153259 4022.337158 353.230194 9824.055664 END IONS BEGIN IONS TITLE=CCMSLIB00016353993 PEPMASS=331.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O8P/c11-4-2-1-3-7(10(15)16)12-5-8(13)9(14)6-20-21(17,18)19/h7-9,12-14H,1-6,11H2,(H,15,16)(H2,17,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=NWKHXORZXQAYSI-SXNZSPLWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1853 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353993 SCANS=10966 68.351089 2466.131592 70.156723 2216.914062 79.7929 2309.491943 84.081398 260651.3125 86.060516 4491.960449 86.096809 6269.831543 92.55162 3897.955322 98.096786 8478.895508 104.070976 112167.921875 104.078003 4985.382812 106.073387 2561.925537 112.075737 6898.759277 114.090973 4586.277832 115.633873 2538.662354 126.091583 5347.373535 128.070007 3037.32666 130.086288 316258.5 134.096436 9694.295898 142.086136 23147.082031 152.106995 7109.578613 153.511963 2772.884277 169.133392 7328.859375 170.117325 15229.823242 172.132919 5695.662109 182.053619 2682.660889 187.143799 19659.806641 188.128052 89968.109375 188.144562 5671.536621 197.128494 3267.672607 198.112076 9319.645508 199.991287 13778.780273 200.040558 5621.65625 202.04718 12346.255859 215.139282 19235.970703 216.122879 347765.1875 233.101166 3724.281982 233.149353 756427.75 250.082932 14049.875 251.159836 10208.563477 268.094086 27732.857422 295.104401 8720.598633 296.089203 5385.389648 299.275116 3739.006836 313.115265 110230.460938 314.100403 5807.29248 331.125946 315291.5625 331.22641 3423.105225 331.297821 2968.425293 338.29892 2698.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016353994 PEPMASS=353.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N2O8P/c11-4-2-1-3-7(10(15)16)12-5-8(13)9(14)6-20-21(17,18)19/h7-9,12-14H,1-6,11H2,(H,15,16)(H2,17,18,19)/t7?,8-,9+/m0/s1 INCHIAUX=NWKHXORZXQAYSI-SXNZSPLWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353994 SCANS=10967 52.07476 2115.004639 53.038631 1894.439087 84.081383 6416.593262 90.976929 3098.839111 92.549156 8714.40625 92.555382 4734.785156 104.07106 5100.21875 108.066261 2181.805176 117.607422 2036.880615 120.966492 4054.276855 126.051773 3633.422363 130.086472 11239.87793 135.227676 2223.616211 137.126968 1992.128784 152.068069 3357.179443 174.08905 3669.67627 204.17337 2684.671631 210.110153 22695.542969 212.668137 3124.963379 216.122208 5685.95166 220.094025 21407.599609 227.136749 2786.347412 233.149155 18716.455078 237.121094 4162.719727 238.104553 29382.195312 255.131119 314822.53125 263.579834 2331.876953 273.14035 3100.094727 317.086304 3740.125732 324.040344 2316.068604 335.097839 8397.602539 353.108215 70402.75 353.153259 4022.337158 353.230194 9824.055664 END IONS BEGIN IONS TITLE=CCMSLIB00016353995 PEPMASS=334.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO8PS/c1-20-3-2-6(9(13)14)10-4-7(11)8(12)5-18-19(15,16)17/h6-8,10-12H,2-5H2,1H3,(H,13,14)(H2,15,16,17)/t6-,7-,8+/m0/s1 INCHIAUX=XBCHNQDKHVINIM-BIIVOSGPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353995 SCANS=10968 50.698929 2311.041748 53.296749 1865.472534 55.568691 1870.996094 61.653782 2067.918945 63.29105 2019.807007 63.57233 2068.78125 68.050117 3406.774658 73.011299 5392.981445 86.060593 4930.145996 87.044502 3025.624756 92.549202 4895.701172 92.554138 4357.696289 98.98436 4356.185059 102.037483 25128.328125 102.055321 8401.874023 104.070847 9613.271484 120.250809 2519.701416 130.086197 3344.453125 130.980286 2421.697754 134.063766 4435.419434 140.05246 19450.070312 142.08609 62594.328125 144.047348 6873.425781 157.80278 2289.156006 158.063339 21970.769531 158.081161 12240.986328 162.058426 23000.708984 174.076508 2860.725586 175.118851 5061.619141 176.042297 6892.132324 176.073822 937332.9375 184.000702 3777.353516 185.654022 2280.905762 186.058884 3000.956787 190.089325 2996.595703 200.073883 11510.696289 204.068954 9031.936523 218.084229 39080.339844 222.052643 5762.926758 236.094788 566469.3125 236.696304 2393.589844 240.062561 25122.851562 251.776001 2460.268311 270.562653 2722.419678 274.050995 14618.572266 316.060791 6079.296387 334.071289 249133.609375 334.309967 15117.455078 END IONS BEGIN IONS TITLE=CCMSLIB00016353996 PEPMASS=334.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO8PS/c1-20-3-2-6(9(13)14)10-4-7(11)8(12)5-18-19(15,16)17/h6-8,10-12H,2-5H2,1H3,(H,13,14)(H2,15,16,17)/t6-,7-,8+/m0/s1 INCHIAUX=XBCHNQDKHVINIM-BIIVOSGPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353996 SCANS=10969 53.408569 2034.099487 61.011501 3848.685791 63.21386 1848.337769 64.221832 1926.935791 87.026672 3002.304688 88.039917 10977.132812 92.552544 10876.094727 104.071114 2595.177002 113.845016 2409.28125 116.07074 3155.410889 118.087021 2372.224609 133.021484 4736.613281 133.031769 119015.421875 140.052551 3076.899902 142.086227 73688.359375 144.06485 3944.372559 162.057434 3963.268311 176.073853 50095.425781 188.091949 12812.658203 190.071899 4589.953613 190.089493 145581.65625 190.115082 3398.443115 218.084137 4757.483887 222.053253 4023.264893 236.09491 217424.65625 236.120087 4511.586426 240.063065 29283.839844 288.065979 5595.780273 334.031097 4630.318359 334.071472 90618.234375 334.309906 8039.736328 349.973724 2303.949951 END IONS BEGIN IONS TITLE=CCMSLIB00016353997 PEPMASS=356.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO8PS/c1-20-3-2-6(9(13)14)10-4-7(11)8(12)5-18-19(15,16)17/h6-8,10-12H,2-5H2,1H3,(H,13,14)(H2,15,16,17)/t6-,7-,8+/m0/s1 INCHIAUX=XBCHNQDKHVINIM-BIIVOSGPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353997 SCANS=10970 50.093361 2030.604492 53.52116 2562.819824 56.791019 2170.367432 61.022011 2428.494629 62.23138 2263.125488 104.070572 4948.283691 104.337662 2591.666748 111.013573 2353.308838 117.02314 2666.878906 120.96627 76790.320312 130.086502 3026.459961 138.718887 2544.330322 140.052826 5252.969238 142.086594 12015.517578 152.068161 3745.206299 158.063293 7083.894531 158.080856 5301.789551 162.049011 5818.188477 176.073776 309718.0 184.001801 5452.629395 184.03949 3259.388916 200.073456 3448.91333 218.084381 13702.332031 220.074127 4919.703125 226.045334 106640.882812 236.070114 3781.326172 236.094818 159827.21875 258.076691 930852.0 258.213074 2628.883545 276.087128 59255.414062 276.115753 4686.950195 276.572388 2756.1521 320.034302 12001.612305 324.026764 14665.211914 338.042175 23002.021484 356.053223 362348.34375 356.285126 2665.503174 374.07019 2712.106934 END IONS BEGIN IONS TITLE=CCMSLIB00016353998 PEPMASS=356.054 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO8PS/c1-20-3-2-6(9(13)14)10-4-7(11)8(12)5-18-19(15,16)17/h6-8,10-12H,2-5H2,1H3,(H,13,14)(H2,15,16,17)/t6-,7-,8+/m0/s1 INCHIAUX=XBCHNQDKHVINIM-BIIVOSGPSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353998 SCANS=10971 51.258461 1760.090942 71.086212 2160.372559 92.548058 3949.521484 92.553902 5174.108398 104.053421 3382.952881 120.966393 11660.423828 126.052467 2315.710205 127.018417 3163.326416 129.888367 1992.257568 133.031708 6394.214844 142.086777 2980.540527 146.316696 2389.916016 155.013489 3931.068848 181.622238 2607.445068 184.206253 24897.949219 190.089569 14049.525391 212.109344 4226.796387 230.081421 3396.026855 236.094055 13117.957031 258.049072 4928.964844 258.076752 130169.695312 276.087036 5953.023438 309.305145 2443.479248 310.344055 4020.598877 321.279602 2331.559326 324.362366 15158.607422 328.303406 15956.553711 338.044067 11581.635742 340.717041 2330.111328 356.053345 63386.472656 356.178833 2465.187256 356.300598 22972.099609 356.348969 7504.989258 356.385406 38991.988281 365.650635 2778.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016353999 PEPMASS=317.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-6(9(14)15)2-1-3-11-4-7(12)8(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=NSEHWWVUPKTVLJ-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016353999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016353999 SCANS=10972 54.927181 2072.896484 55.05637 1947.728149 70.041679 2048.419189 70.065903 62077.140625 73.291969 1988.119019 79.825333 2489.512207 80.262711 1912.038696 86.060623 6007.019531 92.553726 8926.419922 100.076118 2864.313477 104.070953 108597.476562 104.077988 5006.885742 112.075867 3877.13208 116.070831 142262.578125 127.086243 4173.905273 128.07045 11715.170898 144.830383 2265.740234 154.386978 2089.89917 156.101669 9644.146484 165.103012 2751.110596 177.605804 2201.598145 183.112732 4135.924805 184.037384 2230.742432 201.123108 59821.484375 202.04744 34097.988281 202.107193 155863.859375 202.126221 4409.412598 217.540527 2507.400391 219.133728 86840.585938 219.154938 4133.188965 236.068268 5411.132812 237.144287 4921.367676 254.079071 16022.75 281.088959 24722.535156 282.074005 3466.818604 299.100006 46412.488281 300.08429 24663.222656 317.110321 227710.203125 317.290985 3697.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016354000 PEPMASS=339.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-6(9(14)15)2-1-3-11-4-7(12)8(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=NSEHWWVUPKTVLJ-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354000 SCANS=10973 68.325821 2086.574463 70.065727 2711.63623 82.119942 2144.221436 92.549232 2149.952881 104.070747 5713.756836 114.102623 2582.223877 116.070847 10141.333984 120.966164 9300.351562 126.052689 5368.727051 138.05246 33504.105469 138.062012 3875.632568 144.258865 2025.442261 201.123398 4534.681641 202.10788 8091.521973 206.077667 4386.919922 219.133499 5396.703125 223.105286 35218.417969 224.030167 3635.872559 224.089035 36888.476562 241.115448 167277.8125 260.574615 2538.913574 303.070984 5093.888672 320.91684 2591.670166 321.081726 34685.980469 339.092896 50084.476562 339.134949 4889.757812 339.177704 2506.256836 END IONS BEGIN IONS TITLE=CCMSLIB00016354001 PEPMASS=317.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-3-1-2-6(9(14)15)11-4-7(12)8(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=RBNRFFNKJRVRPD-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1947 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354001 SCANS=10974 54.927181 2072.896484 55.05637 1947.728149 70.041679 2048.419189 70.065903 62077.140625 73.291969 1988.119019 79.825333 2489.512207 80.262711 1912.038696 86.060623 6007.019531 92.553726 8926.419922 100.076118 2864.313477 104.070953 108597.476562 104.077988 5006.885742 112.075867 3877.13208 116.070831 142262.578125 127.086243 4173.905273 128.07045 11715.170898 144.830383 2265.740234 154.386978 2089.89917 156.101669 9644.146484 165.103012 2751.110596 177.605804 2201.598145 183.112732 4135.924805 184.037384 2230.742432 201.123108 59821.484375 202.04744 34097.988281 202.107193 155863.859375 202.126221 4409.412598 217.540527 2507.400391 219.133728 86840.585938 219.154938 4133.188965 236.068268 5411.132812 237.144287 4921.367676 254.079071 16022.75 281.088959 24722.535156 282.074005 3466.818604 299.100006 46412.488281 300.08429 24663.222656 317.110321 227710.203125 317.290985 3697.212891 END IONS BEGIN IONS TITLE=CCMSLIB00016354002 PEPMASS=339.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Erythrose-4-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H21N2O8P/c10-3-1-2-6(9(14)15)11-4-7(12)8(13)5-19-20(16,17)18/h6-8,11-13H,1-5,10H2,(H,14,15)(H2,16,17,18)/t6?,7-,8+/m0/s1 INCHIAUX=RBNRFFNKJRVRPD-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:1886 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354002 SCANS=10975 68.325821 2086.574463 70.065727 2711.63623 82.119942 2144.221436 92.549232 2149.952881 104.070747 5713.756836 114.102623 2582.223877 116.070847 10141.333984 120.966164 9300.351562 126.052689 5368.727051 138.05246 33504.105469 138.062012 3875.632568 144.258865 2025.442261 201.123398 4534.681641 202.10788 8091.521973 206.077667 4386.919922 219.133499 5396.703125 223.105286 35218.417969 224.030167 3635.872559 224.089035 36888.476562 241.115448 167277.8125 260.574615 2538.913574 303.070984 5093.888672 320.91684 2591.670166 321.081726 34685.980469 339.092896 50084.476562 339.134949 4889.757812 339.177704 2506.256836 END IONS BEGIN IONS TITLE=CCMSLIB00016354003 PEPMASS=350.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C13H20NO8P/c15-11(12(16)8-22-23(19,20)21)7-14-10(13(17)18)6-9-4-2-1-3-5-9/h1-5,10-12,14-16H,6-8H2,(H,17,18)(H2,19,20,21)/t10?,11-,12+/m0/s1 INCHIAUX=LGXVPPOWKNCBAK-GLXQMMQGSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354003 SCANS=10976 68.132317 2116.123047 69.62973 2138.693604 86.0606 5104.125977 91.055 3425.362549 92.549217 7693.117188 94.140633 2528.961914 101.514473 2359.477539 103.054413 3693.518555 104.070923 3283.408691 105.070267 3089.884033 107.049263 2573.982666 120.080933 4594.802734 123.093323 2718.919922 131.049011 8827.079102 132.080887 27861.060547 144.080338 2877.666504 151.096085 3350.332275 155.075439 2373.81665 157.817917 2470.435059 160.059586 2751.93335 162.090256 2940.893066 166.085876 3325.962402 170.096344 9079.489258 178.08609 7428.59668 184.113113 2333.782715 188.107101 14477.129883 206.117371 374448.15625 216.101562 5747.29834 224.127762 6826.645508 234.112427 20363.611328 252.122696 237582.1875 304.093811 28281.041016 325.740417 2963.994141 350.099518 67881.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354004 PEPMASS=372.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C13H20NO8P/c15-11(12(16)8-22-23(19,20)21)7-14-10(13(17)18)6-9-4-2-1-3-5-9/h1-5,10-12,14-16H,6-8H2,(H,17,18)(H2,19,20,21)/t10?,11-,12+/m0/s1 INCHIAUX=LGXVPPOWKNCBAK-GLXQMMQGSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354004 SCANS=10977 58.80563 2059.856689 65.808159 2058.627197 70.159973 1765.73999 92.553978 2876.185791 101.214493 2223.060547 120.966362 13294.56543 126.052727 7932.362793 142.702499 2190.579102 147.183334 2239.591309 206.117355 42493.3125 214.161728 5426.164062 224.029922 3807.490234 246.109436 11403.917969 252.122864 20435.763672 256.093262 3027.435791 274.061066 3873.055176 274.104645 227944.328125 292.115112 9768.723633 336.058502 2984.04126 354.070496 15492.953125 354.316864 5751.323242 372.034393 4843.288574 372.081451 111014.976562 372.289368 11103.544922 372.380737 7888.422363 END IONS BEGIN IONS TITLE=CCMSLIB00016354005 PEPMASS=300.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C9H18NO8P/c11-7(8(12)5-18-19(15,16)17)4-10-3-1-2-6(10)9(13)14/h6-8,11-12H,1-5H2,(H,13,14)(H2,15,16,17)/t6?,7-,8+/m0/s1 INCHIAUX=NAUSVGKENOJQLL-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354005 SCANS=10978 50.006321 1731.196167 51.741772 1541.233276 70.065826 5660.913574 76.980568 2016.040283 80.33654 2016.841187 84.081207 7665.014648 84.979767 1780.483521 89.060249 2318.322998 92.552002 2084.435059 94.130203 2021.361328 94.533821 1960.491455 95.08567 3247.269043 95.646591 2070.492676 98.984383 2946.800049 100.076141 10701.753906 110.467033 2557.30127 112.075974 29797.113281 116.07077 5048.625488 121.065582 2669.155518 128.061981 4268.959473 128.070679 67492.609375 130.086533 2438.918945 138.091263 5105.560547 152.070007 2181.099854 156.101822 23430.302734 158.080841 9615.181641 174.11319 11003.426758 177.61911 2252.095215 184.09671 9077.880859 196.90303 2129.655762 202.107147 732472.375 236.068298 12892.09668 247.87674 2447.113037 249.377182 2607.404297 254.078293 75414.523438 254.283752 8261.94043 265.214844 2591.844482 272.240723 3523.193359 282.072876 9761.288086 283.224548 2710.769531 283.261688 2842.611816 300.083893 243876.890625 300.155762 3532.80249 300.234406 4121.106445 300.288849 14411.142578 300.325256 7963.938965 END IONS BEGIN IONS TITLE=CCMSLIB00016354006 PEPMASS=322.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C9H18NO8P/c11-7(8(12)5-18-19(15,16)17)4-10-3-1-2-6(10)9(13)14/h6-8,11-12H,1-5H2,(H,13,14)(H2,15,16,17)/t6?,7-,8+/m0/s1 INCHIAUX=NAUSVGKENOJQLL-ZHFSPANRSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354006 SCANS=10979 51.887501 1573.411743 57.203529 1863.358765 62.801571 1827.413818 69.061783 1805.821533 92.470261 1979.904785 105.103973 2070.123291 109.10157 2168.369873 128.070404 2381.154053 136.072845 3483.746826 151.166046 2515.257324 156.102692 2917.334473 165.889999 2271.775146 174.112411 13878.518555 184.096909 13209.923828 184.111404 2151.851562 196.094193 5045.15918 202.091888 1540.499756 202.107178 67538.382812 206.078445 9561.545898 224.089005 234187.578125 242.099884 7016.559082 261.722595 2170.067627 276.060638 4648.119141 276.259521 2389.861328 304.055634 46807.882812 322.065857 128891.460938 322.105194 4748.6875 322.345795 6454.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016354007 PEPMASS=290.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C7H16NO9P/c9-2-4(7(12)13)8-1-5(10)6(11)3-17-18(14,15)16/h4-6,8-11H,1-3H2,(H,12,13)(H2,14,15,16)/t4?,5-,6+/m0/s1 INCHIAUX=JVHRWBYLBCZVOY-DUAGOPDLSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2646 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354007 SCANS=10980 55.789341 1669.988037 66.388809 1826.511353 71.25325 2097.393066 86.028671 2069.858154 92.552879 3795.024902 100.076134 7290.729004 100.733253 1951.169556 102.055183 2262.672852 105.070107 6242.719238 110.059967 3443.427246 112.076149 2505.618652 117.332268 2153.072021 118.050056 7179.730957 125.451111 2025.073608 128.070358 8509.648438 144.065659 3057.088379 146.069229 3911.396729 146.08107 156494.5 146.093048 4571.122559 147.923874 2339.345215 156.065521 12118.075195 162.803421 2356.105713 174.075958 44397.21875 192.086456 219559.921875 244.057556 4521.609863 290.063416 43942.089844 290.211487 11241.84375 290.250885 2765.493164 290.28363 33876.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016354008 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO9P/c1-4(10)7(8(13)14)9-2-5(11)6(12)3-18-19(15,16)17/h4-7,9-12H,2-3H2,1H3,(H,13,14)(H2,15,16,17)/t4?,5-,6+,7?/m0/s1 INCHIAUX=OYTUJNJMDAJARA-BJBIKLFWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354008 SCANS=10981 50.641129 1712.303345 57.0383 2101.657471 67.415138 2521.489014 68.050591 2277.293945 74.060677 4033.866699 78.430946 2409.45459 80.050011 2730.224609 82.065536 2598.800537 86.060699 18891.914062 87.044563 3264.633301 88.039642 4404.899414 92.54953 5204.297852 94.49456 2388.227539 96.080971 3206.211182 98.060287 10418.412109 98.096771 2712.794922 98.984367 6252.333496 102.055161 8544.592773 104.071182 4097.839355 106.06559 2937.922852 108.081131 28028.351562 111.117218 3878.292969 114.091728 11225.962891 116.07106 11777.521484 120.065491 5313.066895 124.07579 35968.253906 124.937889 3598.201416 126.055107 9925.875 126.091583 12188.453125 132.065475 39132.554688 142.086227 101288.5625 142.097534 5024.040039 142.947876 8365.336914 144.041855 2392.735596 144.054077 2799.539062 144.065475 58434.546875 144.101852 26173.332031 152.070007 2402.750732 160.096695 481222.4375 162.075943 40860.304688 170.080963 19628.214844 178.106857 4575.807617 188.091583 236517.265625 202.06839 5243.455078 206.039993 2990.089844 206.062286 3539.241455 206.102127 680335.8125 240.063583 12660.447266 258.073303 22934.867188 267.996582 2894.855225 286.006287 10073.446289 286.068481 9776.220703 304.019073 9185.868164 304.078796 250863.65625 304.269379 2542.57959 304.299408 12801.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016354009 PEPMASS=326.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO9P/c1-4(10)7(8(13)14)9-2-5(11)6(12)3-18-19(15,16)17/h4-7,9-12H,2-3H2,1H3,(H,13,14)(H2,15,16,17)/t4?,5-,6+,7?/m0/s1 INCHIAUX=OYTUJNJMDAJARA-BJBIKLFWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354009 SCANS=10982 92.553429 2974.81665 105.070213 43905.058594 120.966347 9071.760742 138.311752 2337.960205 144.10202 6983.537109 160.096924 12418.426758 160.109482 2407.280518 164.92981 8277.847656 182.078079 4391.905273 184.057953 59257.617188 188.092056 5829.149414 200.088699 3832.747559 206.102005 11740.078125 210.073532 5443.280273 224.050186 3715.05542 228.083832 66216.109375 228.103058 3921.441162 246.094482 4138.69873 264.024902 2884.305176 282.03476 21725.9375 298.161896 7822.374023 303.059326 2586.913086 308.050079 8579.467773 325.999664 4664.949219 326.06076 82281.820312 326.156647 35266.960938 326.248047 6989.751465 326.305786 3327.335205 326.378296 15302.595703 END IONS BEGIN IONS TITLE=CCMSLIB00016354010 PEPMASS=366.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C13H20NO9P/c15-9-3-1-8(2-4-9)5-10(13(18)19)14-6-11(16)12(17)7-23-24(20,21)22/h1-4,10-12,14-17H,5-7H2,(H,18,19)(H2,20,21,22)/t10?,11-,12+/m0/s1 INCHIAUX=SWFBBTMHCFSJSF-GLXQMMQGSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354010 SCANS=10983 63.105911 2227.515869 66.108437 2256.219727 75.100998 2110.42749 78.554031 2354.808105 86.060417 13129.023438 88.085533 2561.98999 92.553139 3663.908691 93.903427 2857.557617 104.070976 88329.921875 107.049683 3119.697266 116.070587 4769.636719 119.04924 23364.542969 121.06514 5693.794922 123.044258 32499.763672 136.075394 2793.739746 147.043915 36816.648438 148.075714 34856.1875 164.930344 8464.134766 165.054504 98061.335938 186.090363 4166.967773 194.081421 7370.682617 204.10231 13559.193359 205.125732 2370.087891 222.112183 466704.09375 240.121521 2441.190918 250.107132 15236.254883 264.081238 3285.721436 268.117554 392036.0625 276.124634 2407.418701 302.081482 4040.12207 320.088959 41839.089844 348.018127 2733.891602 366.026978 3548.172363 366.094452 119561.914062 366.314697 7402.796387 END IONS BEGIN IONS TITLE=CCMSLIB00016354011 PEPMASS=302.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO8P/c1-5(2)8(9(13)14)10-3-6(11)7(12)4-18-19(15,16)17/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)(H2,15,16,17)/t6-,7+,8?/m0/s1 INCHIAUX=JXZUQUDZFOHPDK-KJFJCRTCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354011 SCANS=10984 51.676769 1964.161865 53.62912 1614.350708 54.534222 1750.812012 54.55825 1725.621582 54.82893 1545.999512 55.596241 1829.858032 56.32798 1782.269775 60.475761 1703.811401 61.86665 2312.956299 68.306572 2287.830078 72.081429 2633.170654 80.783173 2261.820312 81.041847 1827.718506 84.081337 5576.631348 92.550797 3727.812744 96.921562 1972.085327 100.75161 2028.917114 102.037407 3014.909424 102.05513 3460.453369 108.780319 1993.142456 111.849022 2182.170898 112.07589 2566.924561 130.086746 9981.904297 134.678513 2368.584717 140.107025 5647.689453 154.465256 2261.30957 158.064178 3003.771973 158.107285 4041.927734 158.117401 259470.625 176.0737 28475.699219 186.112717 6189.700684 204.06926 33339.375 204.122849 173308.296875 204.142502 5066.679688 236.493759 2171.779785 238.083069 2564.142334 256.09436 39373.253906 302.044739 7169.0625 302.099548 72136.59375 302.268555 7062.683105 306.176666 2148.020264 END IONS BEGIN IONS TITLE=CCMSLIB00016354012 PEPMASS=324.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@H](O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO8P/c1-5(2)8(9(13)14)10-3-6(11)7(12)4-18-19(15,16)17/h5-8,10-12H,3-4H2,1-2H3,(H,13,14)(H2,15,16,17)/t6-,7+,8?/m0/s1 INCHIAUX=JXZUQUDZFOHPDK-KJFJCRTCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch1_P1_D5.mzML:scan:2458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354012 SCANS=10985 58.249691 1760.992065 72.081299 3356.684082 92.547737 4331.76416 92.55407 7416.816406 97.131561 1866.524536 99.147957 1919.793945 108.077667 2049.377686 120.966438 16269.828125 126.052567 10332.15625 134.990967 2226.957275 156.849197 2165.846436 158.117249 40394.191406 182.025909 2099.830078 198.109482 7542.355957 204.122971 17839.308594 206.016525 2549.873535 210.79303 2272.958496 224.028534 6402.494141 226.050751 4445.870117 226.10463 172278.671875 244.115005 12546.40625 278.25824 6359.537109 306.070587 9629.916016 324.042267 3381.665039 324.081451 94779.304688 324.261047 3681.41333 324.361938 206515.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016354013 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=PSDIFPFBXWPVJN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354013 SCANS=10986 52.023338 10902.84082 59.014351 2545.76001 59.070702 2830.28418 62.982681 4367.359375 77.039223 3486.174316 90.055527 31108.039062 91.055008 13906.432617 92.551964 5519.579102 93.070236 4803.960449 95.049469 21933.265625 98.096413 3800.308594 101.077568 3976.022949 103.054893 12682.000977 105.070183 6392.190918 107.049072 24530.705078 110.07164 10059.307617 119.049316 213714.46875 120.057579 5129.012695 120.081543 16452.484375 121.064827 53349.375 123.044182 434753.6875 131.049423 12048.041016 133.052246 8328.171875 135.05722 7813.935059 135.06778 298329.875 135.078445 8001.61377 137.051361 2743.893799 137.059586 199841.953125 144.101685 11116.321289 146.059677 26465.0625 147.034943 5623.73584 147.04393 330971.78125 148.043686 8007.953125 148.075546 1355163.75 151.06546 2303.54126 151.075226 109998.710938 156.07634 4655.318359 165.054489 741162.625 166.086044 6373.230469 176.070297 5068.289551 179.070007 146864.578125 180.1008 18027.048828 194.08107 612694.6875 198.285736 3581.478271 208.055435 29395.220703 208.065018 23059.585938 208.096634 4439269.5 208.13147 91187.109375 208.180466 33325.230469 213.013 92626.054688 221.728363 3410.655762 250.8396 3267.638184 254.101913 544378.6875 254.138016 24976.175781 254.187668 51314.042969 254.211349 7685.418945 254.283981 7556.184082 END IONS BEGIN IONS TITLE=CCMSLIB00016354014 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=PSDIFPFBXWPVJN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354014 SCANS=10987 52.023602 3759.941406 52.29771 1911.660889 65.138229 2018.750977 72.313507 2127.45459 89.570923 2064.38916 90.055557 5826.575195 91.054939 7146.007324 92.549583 5893.17041 92.554382 2951.768311 95.049606 8334.433594 101.068687 2144.846924 102.055313 5219.089355 103.054573 2740.10791 105.07061 4185.083496 107.049828 9071.770508 119.049263 94219.40625 120.057808 2949.383057 121.064941 26638.263672 123.044167 231541.5625 123.053482 5165.375 133.052109 6922.249512 134.05986 8152.882324 134.45462 2563.513184 135.06781 217753.859375 136.075577 34486.492188 137.059341 7225.786621 145.064636 6376.804688 147.03157 2363.475586 147.043961 161723.65625 147.079834 5505.687012 154.685806 2528.297852 160.076202 4601.259766 162.091202 482270.3125 165.054504 533428.5625 180.101746 22758.826172 190.085846 3809.992676 195.941818 2190.938965 206.261444 2557.55127 208.096634 1876501.625 208.137497 12404.87207 208.180466 2959.253662 254.074127 4073.831543 254.101837 310520.40625 254.189346 24404.814453 254.211105 4847.116699 254.283997 8427.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016354015 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=PSDIFPFBXWPVJN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354015 SCANS=10988 51.513809 2435.048584 52.02335 10455.913086 63.924191 2384.774414 65.039612 4069.347412 73.046806 2771.419434 77.039452 7481.644531 90.055527 32360.119141 91.054604 25131.910156 92.553726 6721.780762 93.070419 3253.205078 95.049599 39103.4375 102.055313 8627.300781 103.054626 17678.1875 105.070442 7374.754883 107.049232 22985.947266 109.065407 3498.809326 110.070976 2918.676758 119.049347 325115.78125 120.057442 6029.495117 121.064842 72240.984375 123.044182 829767.5625 133.052414 11362.417969 134.060211 24965.583984 135.067825 533943.0625 136.075577 93373.53125 136.086075 4048.80127 137.059387 23210.578125 145.064667 15798.927734 146.060699 4117.742676 147.043945 575539.125 147.080246 14418.364258 159.259155 3084.520752 160.075867 3160.072266 162.063187 9371.969727 162.091217 1196505.875 165.026184 9621.958008 165.054535 1874564.5 165.083694 10288.414062 180.101822 61005.316406 190.086121 6008.46875 206.651993 3759.843018 208.055405 28456.707031 208.064819 18016.173828 208.096664 4399257.5 208.137634 27466.494141 208.179474 6599.330078 254.101929 1063188.5 254.189224 21210.166016 254.21077 5514.271484 254.283188 8213.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016354016 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-7(11(15)16)13-10(12(17)18)6-8-2-4-9(14)5-3-8/h2-5,7,10,13-14H,6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=PSDIFPFBXWPVJN-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1089 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354016 SCANS=10989 69.020439 7840.052734 92.548683 7804.822266 92.554657 9253.81543 105.070473 4215.066406 107.049263 12948.52832 110.071373 15543.101562 112.037231 56717.746094 159.041046 7591.840332 170.091888 47124.539062 216.062988 17774.703125 276.021362 16501.306641 276.033661 9862.885742 276.083923 2236721.75 276.200287 4712.118164 276.267853 14120.068359 END IONS BEGIN IONS TITLE=CCMSLIB00016354017 PEPMASS=339.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H22N4O5/c16-11(13(21)22)2-1-7-18-15(17)19-12(14(23)24)8-9-3-5-10(20)6-4-9/h3-6,11-12,20H,1-2,7-8,16H2,(H,21,22)(H,23,24)(H3,17,18,19) INCHIAUX=WLTPOSLHVPXYLO-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354017 SCANS=10990 60.053539 15617.707031 60.056511 246123.90625 70.06588 332866.75 70.069107 5363.61084 71.049911 7516.320801 72.081543 81687.25 73.286682 6350.090332 83.312332 7208.588867 83.411301 6660.570312 84.790176 9798.734375 85.076683 9486.108398 86.072037 17755.714844 87.079781 76915.929688 92.548431 7338.460938 92.553574 7784.18457 97.076736 37360.839844 112.087173 185303.703125 112.094673 9602.455078 113.071136 132267.5625 114.094856 14967.990234 114.102837 291325.90625 115.086693 10173.429688 116.070831 435839.03125 119.049232 39250.070312 121.064842 18850.234375 123.04409 78416.398438 130.097504 993009.0 131.129395 44450.425781 134.060257 8461.295898 135.067917 21443.34375 136.075577 31728.660156 142.097473 9388.617188 147.043823 69875.109375 148.075439 65774.039062 157.108307 17843.441406 158.078888 17283.634766 158.092316 635322.9375 159.099945 47650.144531 160.108032 30279.802734 165.054459 250093.84375 169.985275 7289.746582 174.110901 193675.09375 175.118835 956084.0625 182.079895 17398.833984 188.10701 43255.101562 190.122482 402183.75 190.14006 12376.542969 192.024216 16095.009766 194.081085 16077.563477 206.118347 15024.65918 216.10202 10061.831055 217.133652 13194.65332 232.144257 29111.779297 233.128006 223117.65625 234.112198 1363074.625 236.128296 123449.164062 247.144379 17204.738281 249.170364 111090.796875 251.139069 11157.738281 259.155243 9797.043945 260.141785 10418.876953 276.13385 65460.695312 277.117584 79966.023438 278.149323 28253.763672 279.133972 43583.566406 280.117615 412326.0 280.148895 15586.00293 293.14978 58473.570312 294.144104 22273.523438 295.175873 34809.210938 304.128052 12692.417969 305.113342 14916.890625 321.155212 50613.644531 322.139648 125442.085938 339.165894 5531656.0 339.251099 33236.890625 363.427002 8795.020508 END IONS BEGIN IONS TITLE=CCMSLIB00016354018 PEPMASS=339.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O5/c16-15(17)18-7-1-2-11(13(21)22)19-12(14(23)24)8-9-3-5-10(20)6-4-9/h3-6,11-12,19-20H,1-2,7-8H2,(H,21,22)(H,23,24)(H4,16,17,18) INCHIAUX=PFCFDIODMCLXDV-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1471 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354018 SCANS=10991 60.053539 15617.707031 60.056511 246123.90625 70.06588 332866.75 70.069107 5363.61084 71.049911 7516.320801 72.081543 81687.25 73.286682 6350.090332 83.312332 7208.588867 83.411301 6660.570312 84.790176 9798.734375 85.076683 9486.108398 86.072037 17755.714844 87.079781 76915.929688 92.548431 7338.460938 92.553574 7784.18457 97.076736 37360.839844 112.087173 185303.703125 112.094673 9602.455078 113.071136 132267.5625 114.094856 14967.990234 114.102837 291325.90625 115.086693 10173.429688 116.070831 435839.03125 119.049232 39250.070312 121.064842 18850.234375 123.04409 78416.398438 130.097504 993009.0 131.129395 44450.425781 134.060257 8461.295898 135.067917 21443.34375 136.075577 31728.660156 142.097473 9388.617188 147.043823 69875.109375 148.075439 65774.039062 157.108307 17843.441406 158.078888 17283.634766 158.092316 635322.9375 159.099945 47650.144531 160.108032 30279.802734 165.054459 250093.84375 169.985275 7289.746582 174.110901 193675.09375 175.118835 956084.0625 182.079895 17398.833984 188.10701 43255.101562 190.122482 402183.75 190.14006 12376.542969 192.024216 16095.009766 194.081085 16077.563477 206.118347 15024.65918 216.10202 10061.831055 217.133652 13194.65332 232.144257 29111.779297 233.128006 223117.65625 234.112198 1363074.625 236.128296 123449.164062 247.144379 17204.738281 249.170364 111090.796875 251.139069 11157.738281 259.155243 9797.043945 260.141785 10418.876953 276.13385 65460.695312 277.117584 79966.023438 278.149323 28253.763672 279.133972 43583.566406 280.117615 412326.0 280.148895 15586.00293 293.14978 58473.570312 294.144104 22273.523438 295.175873 34809.210938 304.128052 12692.417969 305.113342 14916.890625 321.155212 50613.644531 322.139648 125442.085938 339.165894 5531656.0 339.251099 33236.890625 363.427002 8795.020508 END IONS BEGIN IONS TITLE=CCMSLIB00016354019 PEPMASS=297.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O6/c14-11(17)6-10(13(20)21)15-9(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H2,14,17)(H,18,19)(H,20,21) INCHIAUX=NSDKILJDHIMVGH-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354019 SCANS=10992 51.739441 1814.808105 64.924316 2137.655273 70.065804 12913.798828 87.055862 19993.927734 92.552841 10341.644531 95.049301 4024.782227 100.011429 2320.822998 107.042503 3703.735352 107.049423 54537.699219 109.634903 2600.555664 116.070793 46035.347656 119.049393 20238.582031 121.065109 5567.587891 123.044098 45910.308594 133.060806 45794.21875 135.067886 114294.765625 136.075562 41018.945312 146.059937 317981.59375 147.043915 30118.251953 148.075455 42442.355469 156.02179 2433.748779 160.075607 14300.420898 162.091217 4106.216797 164.070282 16120.695312 165.054398 92087.5 165.068314 4380.942383 174.054886 20585.351562 182.081512 3321.089111 188.070374 31121.111328 189.054977 4007.513184 190.085571 16024.799805 192.065353 351161.90625 205.096756 16328.911133 206.080688 5709.776367 207.1129 6862.467285 208.097458 3444.180664 216.065125 5489.164062 217.048325 5658.37207 226.941971 2367.678711 232.926849 3590.076172 233.093033 4725.572266 233.127853 35972.144531 234.051163 3485.16333 234.075821 218071.71875 234.110306 27654.648438 238.046875 5464.37207 238.070847 121313.726562 251.10228 805797.8125 252.086502 11000.272461 279.133331 8636.134766 280.08255 6518.456543 280.118103 15928.688477 280.242828 2598.281738 297.108215 125409.34375 297.143311 20559.113281 297.23526 3019.673584 297.333649 4567.48584 END IONS BEGIN IONS TITLE=CCMSLIB00016354020 PEPMASS=297.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O6/c14-11(17)6-10(13(20)21)15-9(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H2,14,17)(H,18,19)(H,20,21) INCHIAUX=NSDKILJDHIMVGH-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354020 SCANS=10993 51.308201 2068.99292 52.5326 2141.519287 60.045158 3835.563232 62.77459 3707.400879 63.85746 2352.590088 70.029549 2795.580078 70.06591 19502.638672 87.055862 57097.84375 88.04007 3466.121338 91.054909 2694.900879 92.549423 6015.456543 92.555542 4844.383789 95.049698 6597.069336 107.043671 2907.104736 107.049423 118665.1875 107.056702 5755.198242 116.034752 5388.342773 116.070763 56732.054688 119.049316 54357.457031 121.064781 9609.501953 123.044159 104043.765625 133.050644 6099.434082 133.06076 135563.15625 135.057037 5201.664062 135.06781 208655.4375 136.075592 126660.945312 137.059952 3406.042969 146.059921 689825.625 147.043961 85547.617188 148.075592 76324.164062 157.589798 3216.381348 160.075302 29998.96875 162.055801 3224.427734 162.091034 16723.349609 164.070633 31029.628906 165.054504 265297.03125 174.054855 49101.597656 182.081421 6765.344727 188.070465 57864.664062 188.107193 4046.781982 189.054459 11683.603516 190.086395 26275.636719 192.065353 787716.5625 194.081482 5442.766113 197.919067 2867.478516 205.096771 36758.53125 206.080338 13693.03418 207.112595 12645.547852 208.096893 12492.0 210.074661 3039.751221 216.065567 19025.392578 217.049637 11733.180664 233.092422 7187.63623 233.127975 33544.34375 234.075806 494385.875 234.110016 51206.195312 238.070724 271658.875 250.939392 4410.647949 251.047729 11627.298828 251.10228 1868763.5 251.145004 12546.304688 251.155548 9587.655273 252.085953 18967.347656 279.133606 11910.386719 280.085083 19279.46875 280.115204 20994.078125 297.10791 343652.78125 297.142761 24838.414062 297.23999 4551.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016354021 PEPMASS=319.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O6/c14-11(17)6-10(13(20)21)15-9(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H2,14,17)(H,18,19)(H,20,21) INCHIAUX=NSDKILJDHIMVGH-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354021 SCANS=10994 50.07317 1634.634766 51.401321 1804.275269 55.800812 1561.169067 92.552498 3987.350342 109.038162 2416.134766 110.021667 4587.376465 119.778572 2169.280518 120.990097 2970.30127 138.016022 42378.269531 138.052292 3422.85791 139.024765 2722.624756 155.042648 49478.210938 186.088623 19894.847656 190.083862 13607.212891 198.052368 19727.347656 204.063095 28125.347656 216.062973 7919.528809 229.094254 11985.582031 230.078568 71059.085938 257.089203 3816.438477 260.052368 25867.429688 273.083954 8273.103516 274.06723 3419.976807 301.115112 8417.012695 302.061768 6282.787109 319.089661 418330.6875 319.121429 14265.477539 319.318848 2948.361084 END IONS BEGIN IONS TITLE=CCMSLIB00016354022 PEPMASS=319.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H16N2O6/c14-11(17)6-10(13(20)21)15-9(12(18)19)5-7-1-3-8(16)4-2-7/h1-4,9-10,15-16H,5-6H2,(H2,14,17)(H,18,19)(H,20,21) INCHIAUX=NSDKILJDHIMVGH-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354022 SCANS=10995 57.34174 2019.382446 71.426323 2251.873779 79.771606 4547.746582 83.916222 2187.867432 92.552132 2637.760498 109.037453 3672.533203 110.021782 12484.149414 120.989822 11076.287109 124.08744 3169.162842 138.016037 108043.484375 140.031952 2861.285889 154.034317 4760.092773 155.042572 119813.554688 158.056946 2801.119873 172.072754 4225.708984 186.088715 65637.46875 190.083328 27442.164062 191.174606 2325.431152 191.832886 2526.618164 198.052536 34004.113281 204.063019 54012.519531 204.09906 8105.419922 216.063248 13843.224609 229.094528 46224.589844 230.078476 294344.03125 250.687973 2287.476074 257.090118 14172.766602 260.052917 45698.949219 273.08371 18178.273438 274.068542 7107.411133 301.1138 3421.76416 302.063293 41411.722656 319.089569 1058981.0 319.166443 8796.988281 319.215454 2637.585693 319.317841 3705.954346 END IONS BEGIN IONS TITLE=CCMSLIB00016354023 PEPMASS=298.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO7/c15-8-3-1-7(2-4-8)5-9(12(18)19)14-10(13(20)21)6-11(16)17/h1-4,9-10,14-15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=FJDZQCRAIXEYHQ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354023 SCANS=10996 64.964851 2974.851562 67.507233 2073.406738 88.039757 17429.966797 91.054718 2666.973145 92.554764 2588.385742 95.049553 8170.427734 103.054626 2925.325439 107.049591 28645.501953 108.131439 2092.041748 116.034157 4616.420898 119.040909 3710.680664 119.049294 59333.273438 121.06514 4412.105957 123.03492 3896.523438 123.044182 147460.8125 123.051079 2615.081543 123.053436 3566.147217 134.045074 16013.578125 135.067856 129893.375 135.075943 2502.459717 135.078445 4503.532227 136.075714 12727.107422 137.05925 2958.953613 146.059967 176834.75 146.069824 3393.268311 147.04393 102199.96875 148.074661 2484.983887 160.075699 2797.242676 162.090775 3373.212402 164.070129 14763.296875 165.05452 302743.5625 174.055237 5524.987305 188.070618 14510.367188 192.065399 163958.40625 192.091736 3727.994873 200.915009 2537.262207 206.080597 14433.624023 216.063766 2742.201904 226.913361 2775.370117 234.075775 116997.671875 238.070786 83940.984375 252.086288 658634.75 252.14035 4955.631348 280.081116 4131.094727 298.091766 134683.734375 298.126801 2678.708008 298.275391 3044.308838 298.315857 3197.948486 298.344757 12277.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016354024 PEPMASS=298.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO7/c15-8-3-1-7(2-4-8)5-9(12(18)19)14-10(13(20)21)6-11(16)17/h1-4,9-10,14-15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=FJDZQCRAIXEYHQ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:3266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354024 SCANS=10997 63.020679 9710.419922 66.373337 4861.341309 67.499237 4874.244629 68.181717 4753.983398 68.852089 4558.039062 74.0242 6515.420898 85.010269 4807.487793 88.039864 110353.101562 91.054871 13862.670898 93.635521 4830.82666 95.049629 34131.511719 103.054428 7708.338379 107.049431 121666.898438 110.725731 4974.770508 116.034393 18796.726562 119.049347 295080.125 121.06498 22646.919922 123.04422 792514.1875 134.0448 89565.632812 134.060486 6051.453125 135.067841 811407.375 136.075607 101941.007812 137.059418 18256.742188 144.959564 5882.013184 146.046799 6694.263672 146.059967 1200762.0 147.043991 571757.5 148.075592 15056.493164 160.075577 47040.105469 162.091125 16986.931641 164.070648 82640.109375 165.054565 1559275.875 174.054825 56625.503906 188.070511 116552.898438 192.065414 769797.3125 206.081192 86546.765625 208.095917 8634.719727 216.065125 12053.75 224.091476 14868.148438 234.075836 794274.1875 234.125778 8430.604492 235.11554 9201.863281 235.67804 5458.682617 238.046829 12536.988281 238.070648 198003.8125 252.031662 23029.744141 252.043976 20291.814453 252.086349 4209418.0 252.141083 28509.410156 254.722977 5940.428711 280.081024 11627.0625 298.091797 713504.25 298.345947 7604.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016354025 PEPMASS=312.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354025 SCANS=10998 51.395599 1892.827515 56.04985 2781.27002 66.524269 2513.015137 73.010933 5503.961914 74.06031 3071.306885 88.022247 14136.65625 88.026283 3812.604492 88.039963 20129.115234 90.03772 2494.946777 90.886101 2205.748779 91.054253 5367.205566 92.550301 2471.180176 95.048912 8422.694336 95.654358 2456.462158 102.055313 78366.453125 107.042664 2577.210449 107.049347 35627.851562 114.054733 3700.523682 118.068352 8516.314453 119.049294 101270.742188 119.072151 2757.197021 121.027939 2807.174316 121.064621 9911.506836 123.044167 185993.734375 123.053543 4053.1521 130.085724 3790.452637 132.065567 3577.306641 134.04454 3448.949951 135.067551 3919.46875 137.059616 147645.875 137.068619 2065.594971 142.049057 2929.94165 146.044006 4282.214844 146.059982 10344.851562 147.0439 158583.65625 147.067719 50638.683594 148.042831 39031.378906 148.060272 178629.4375 148.074814 13775.753906 151.07547 19926.123047 160.042786 4171.856934 160.060242 9967.728516 160.075485 35334.148438 162.056488 3489.3479 165.054489 336504.5625 166.666 2805.186523 168.346909 2402.35083 172.075684 6277.781738 177.778641 3033.62207 178.087006 8175.943359 179.054153 5957.675781 179.070053 134207.0 179.094147 4472.739746 188.071106 4221.196777 189.03598 2822.36499 191.052567 8519.180664 192.10202 11570.402344 193.07309 68319.054688 194.081802 3303.092041 198.134918 2529.205566 206.063812 45010.683594 206.081589 183041.28125 207.069519 2626.670898 207.088669 84008.234375 208.097137 12658.907227 218.081345 6431.01123 220.096527 211464.96875 232.096268 6008.58252 234.057724 8887.623047 238.08699 6146.619629 238.108459 6902.856934 248.074524 5871.614746 249.131683 4603.69873 252.087585 76926.507812 262.054291 3796.509277 266.103455 727229.0625 266.579773 2704.9021 271.417236 2526.783447 284.486542 2682.028809 294.079712 16100.90332 296.150818 2742.056885 312.090118 42853.484375 312.11377 22145.121094 312.194794 4774.270508 312.328644 3941.095703 312.36438 18262.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016354026 PEPMASS=312.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354026 SCANS=10999 51.33456 1624.135498 54.489731 1932.684326 65.925392 2117.681152 66.524513 2336.595215 68.223671 2328.293213 74.95446 1915.809326 78.025543 1939.517822 82.650673 2453.9646 84.045082 34480.355469 85.029053 7415.143066 85.258263 1901.265747 91.055252 2738.22168 91.384369 2118.563477 92.55397 8484.553711 95.0495 4593.872559 96.044937 3090.805176 98.092018 2392.941406 101.390533 2304.4729 102.055496 19802.482422 107.04969 8843.538086 107.856621 2278.41333 119.049248 42676.882812 121.065033 7299.46875 123.044189 89803.125 126.054802 3626.422607 130.050064 20891.910156 135.044693 2674.126465 135.067856 77272.21875 136.0755 49838.5 136.084869 3933.384766 147.044037 62825.808594 147.910126 2622.638428 148.060349 58535.824219 160.075684 7091.338867 165.054535 180051.890625 174.091553 6020.139648 175.076187 2384.825684 182.081314 17837.859375 184.07605 7914.237305 185.058914 3880.585205 200.071259 4025.729492 202.071487 3968.132568 202.086075 226425.875 203.071793 2581.980469 220.096573 120357.265625 230.081192 9619.178711 248.091476 244851.515625 249.095016 10834.364258 266.044891 29137.576172 266.10202 700908.5625 309.527161 2582.85376 312.048828 5975.511719 312.107208 222386.046875 312.188599 2399.310547 312.326843 4904.679199 312.361267 10094.423828 END IONS BEGIN IONS TITLE=CCMSLIB00016354027 PEPMASS=312.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354027 SCANS=11000 59.119911 1674.030396 78.360451 2157.911865 80.401451 2017.788574 84.044968 24729.085938 84.081268 2111.153564 85.02874 4000.150146 91.054749 2995.938721 95.049744 3165.06958 102.055061 10332.75293 107.049156 6938.253906 107.776863 2125.757324 113.064613 2747.201172 117.313232 2060.915283 119.049301 29267.269531 121.064178 5544.333008 123.044113 68371.9375 130.049835 29077.802734 130.086105 2607.968018 131.052689 5343.055664 135.067688 29968.966797 136.075668 23038.96875 147.043793 45208.972656 148.060272 35251.625 163.592392 2155.842285 165.054474 128368.296875 165.066879 1896.486328 166.05748 3433.280029 174.090744 2675.479004 182.080719 7808.358398 184.074875 4228.20752 202.085999 126127.976562 202.104843 5796.141113 203.072327 2969.286621 203.089111 17314.15625 218.383011 2381.50415 220.076004 3935.32666 220.096603 67932.03125 220.117767 4306.184082 221.098572 3523.932129 230.079636 9228.293945 248.0914 288016.1875 248.113663 4458.314453 249.094681 42746.023438 266.101471 283415.25 290.420258 2287.716797 312.106323 148052.0 312.162903 4797.05957 312.255066 3169.513916 312.326263 5481.936523 312.360748 17227.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016354028 PEPMASS=334.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354028 SCANS=11001 52.163479 1648.052124 64.370796 1987.557861 66.481323 1755.517944 92.553772 2570.898438 138.141113 2044.85437 152.031158 2146.997314 170.041977 9601.821289 182.331131 1892.670654 244.092773 2892.568359 252.80928 2528.130371 270.073059 3215.003662 288.083801 5729.839844 315.650513 2352.359375 316.079041 38865.070312 334.089081 118806.796875 334.309387 3859.22583 END IONS BEGIN IONS TITLE=CCMSLIB00016354029 PEPMASS=334.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354029 SCANS=11002 53.040081 1641.390991 54.459591 1783.598022 61.115459 1886.635132 61.606441 1808.141113 64.212486 2029.773071 84.507858 1941.245117 86.903374 1857.760132 92.551712 5493.276855 96.022057 2034.90564 101.630913 2482.67749 152.031342 17045.601562 169.059036 2663.991699 170.042419 35019.023438 204.062881 13463.069336 244.093658 3824.591064 259.143036 2721.922607 263.534882 2090.262207 270.072784 10988.97168 288.082672 16274.987305 293.082703 3828.822998 316.039703 3484.982666 316.078674 235223.6875 317.079834 3790.707031 334.088776 365759.15625 334.272827 4943.438965 334.310059 5571.333496 END IONS BEGIN IONS TITLE=CCMSLIB00016354030 PEPMASS=334.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354030 SCANS=11003 51.092121 2245.934082 56.050289 15484.783203 57.53278 2431.850342 67.348648 2713.79248 70.247719 3292.17041 72.081322 9273.713867 73.011208 7369.226562 82.850327 2401.393311 83.060806 5737.754883 83.543648 2755.6521 90.037727 47260.386719 92.549294 5020.351074 92.554199 4311.956055 95.061058 9458.260742 98.096863 116822.976562 100.13765 2924.825439 106.381432 2396.753418 107.049332 15000.470703 108.793419 2650.836426 118.032143 12889.098633 118.086792 14723.359375 121.028633 15975.844727 121.064423 3442.876465 122.071251 4496.79248 124.086723 7371.433594 129.102188 25652.470703 132.05191 4470.192383 132.063293 21449.626953 132.067505 14556.105469 132.084106 2940642.5 132.10054 20276.767578 132.10463 20730.609375 132.110626 8434.896484 142.06839 84401.703125 144.084259 15351.823242 146.059891 3947.877686 154.01091 5164.27832 157.096542 4951.091309 159.040817 3241.881836 160.06546 5795.44873 160.078888 190137.671875 160.092789 4679.580078 165.054092 4266.563477 168.026825 11544.821289 168.077087 6230.958008 170.042145 348415.8125 175.053375 7093.303711 175.107559 44360.355469 182.092224 107249.203125 182.108536 3984.435547 189.105255 46777.835938 191.033386 13418.59082 205.049515 7235.106934 211.075226 3609.780273 217.078873 6230.953613 217.10022 169629.640625 223.059982 6810.683105 227.039688 4310.494629 228.096756 130798.890625 230.128845 22549.283203 235.110275 21008.822266 244.094177 29383.992188 257.079132 8102.913086 271.096222 23941.898438 274.069122 6860.905762 274.117523 19295.146484 276.083984 10077.306641 288.08316 10234.192383 288.134064 51989.667969 288.168427 5325.140137 290.080139 4843.022461 295.112671 9040.796875 299.090668 7961.432129 316.167633 30901.519531 334.005066 11901.927734 334.089355 1608274.25 334.133118 34055.464844 334.177948 765665.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354031 PEPMASS=311.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H18N2O6/c15-12(18)6-5-10(13(19)20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,16-17H,5-7H2,(H2,15,18)(H,19,20)(H,21,22) INCHIAUX=UYVCMNCWTULVLX-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1075 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354031 SCANS=11004 51.093319 2133.172363 65.244469 2487.385742 70.065849 72220.28125 70.69986 2071.254639 72.081451 4434.851562 81.070084 4717.441895 82.670464 2210.150879 87.055557 7432.80127 92.554047 8681.288086 95.049271 2615.262939 102.055313 6778.185547 107.049438 45955.152344 109.076263 7797.642578 113.023491 7620.955078 116.070473 5697.108398 118.086357 5193.371094 119.04895 18829.285156 121.064903 6308.820801 123.044037 46100.152344 128.070526 5266.201172 129.102325 2896.120361 130.086227 234782.296875 130.094254 4346.907715 134.063141 10269.900391 135.06778 33620.574219 136.075668 36734.761719 137.070847 15089.55957 142.086029 6125.139648 146.041977 5113.525391 146.046814 6326.768066 146.059875 384315.25 147.043961 28923.244141 147.076355 34301.816406 148.075592 70559.0 151.074921 6715.012695 155.081406 40116.660156 158.092484 3834.652832 160.0755 9978.741211 162.058212 3694.49585 162.089981 3042.230469 165.054459 116811.25 166.086166 4066.299072 174.05452 14237.698242 175.118774 10753.197266 188.070679 32643.990234 188.106552 31252.410156 192.065338 188410.265625 205.097321 11869.81543 206.080933 141375.375 206.110382 3445.554932 208.078201 4614.915039 216.064285 4210.228516 220.096725 8203.15332 224.091766 6035.748535 233.105728 5145.018555 233.128036 82909.304688 233.151581 4338.393555 234.077637 13954.492188 234.112061 141288.546875 236.073242 15004.301758 247.143646 25655.345703 248.067581 3458.588379 248.091431 46045.144531 248.127747 353426.0625 251.102188 62284.230469 252.086151 179240.765625 261.123383 19701.435547 265.11792 452122.8125 265.142242 9618.49707 265.149567 12003.967773 266.101837 10125.748047 279.13327 17655.349609 293.149078 78712.726562 294.101501 8077.416504 294.133057 202249.15625 294.167664 3257.651367 311.122711 114181.71875 311.159546 99648.335938 311.2453 15984.083984 328.623596 2582.049072 END IONS BEGIN IONS TITLE=CCMSLIB00016354032 PEPMASS=311.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H18N2O6/c15-12(18)6-5-10(13(19)20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,16-17H,5-7H2,(H2,15,18)(H,19,20)(H,21,22) INCHIAUX=UYVCMNCWTULVLX-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354032 SCANS=11005 50.350739 29961.289062 50.520988 44373.355469 62.022079 81739.695312 68.193542 30235.003906 84.03981 70426.796875 84.044983 2064569.125 84.048752 40306.277344 85.028893 281062.59375 87.760193 30976.574219 90.180733 37091.003906 91.05513 74793.65625 92.551048 150131.84375 93.58139 34174.859375 101.071342 80331.28125 102.055328 503009.25 103.914307 39569.515625 107.049271 309844.375 109.772377 34414.253906 119.049263 683628.5 121.065002 91721.804688 123.044144 1015724.4375 126.054932 166511.6875 130.030045 98718.46875 130.04985 15814082.0 135.044556 64758.316406 135.067841 362001.125 136.075607 1284317.125 146.060394 96650.039062 147.043991 639939.75 147.076172 1129530.0 160.076202 75001.96875 165.054428 2854185.0 174.091476 242861.0 175.075378 150792.078125 182.081085 623409.75 184.075394 475260.1875 185.059341 188894.734375 186.620483 45674.25 200.07074 108223.789062 202.085999 15153690.0 210.660736 40116.695312 219.112518 1124810.875 220.096512 3142519.75 230.080902 567247.9375 231.065704 75160.375 248.022141 73755.765625 248.038376 233838.828125 248.050079 195227.890625 248.091354 34634652.0 248.133804 206817.734375 248.144974 217522.90625 265.059509 93234.859375 265.117889 14114846.0 266.10202 805209.4375 276.086426 402590.6875 294.097076 733726.5625 311.084747 77634.859375 311.123138 10178665.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354033 PEPMASS=333.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H18N2O6/c15-12(18)6-5-10(13(19)20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,16-17H,5-7H2,(H2,15,18)(H,19,20)(H,21,22) INCHIAUX=UYVCMNCWTULVLX-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354033 SCANS=11006 52.85815 4050.323242 56.397518 4237.169922 57.002548 4712.861816 62.13271 4088.314941 62.22187 4046.566406 81.018562 13450.761719 83.274902 8706.567383 92.551117 20918.753906 106.026352 6477.066406 109.866692 4453.847656 123.052872 6300.769531 124.03698 227600.15625 151.047684 294890.21875 152.031693 428551.625 152.043106 5628.714844 152.815231 4614.724609 153.038986 14069.786133 154.046875 15523.898438 158.057022 10346.286133 168.049713 18713.414062 169.058182 488359.5 169.071075 5837.405762 204.063766 29139.755859 204.079193 5289.40625 243.109985 233797.171875 244.09346 18455.912109 269.088654 13478.425781 270.073364 209289.71875 270.099854 4141.346191 271.104523 71579.09375 275.703522 5517.232422 284.959717 5289.07666 287.099701 92108.132812 288.08371 107501.757812 297.083771 83431.601562 298.067932 15365.459961 315.094452 212521.703125 315.131897 7298.513184 316.078552 675074.6875 333.105072 3169638.75 333.18866 20067.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354034 PEPMASS=333.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H18N2O6/c15-12(18)6-5-10(13(19)20)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,16-17H,5-7H2,(H2,15,18)(H,19,20)(H,21,22) INCHIAUX=UYVCMNCWTULVLX-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354034 SCANS=11007 51.126339 3042.203369 56.460331 2881.776611 57.028332 2793.768799 60.02108 2702.618164 76.036163 2934.926025 83.275131 5621.510254 92.552757 4141.856934 96.006104 3544.311035 107.049423 14428.49707 107.718933 3368.655518 108.105728 3091.973877 109.026443 11434.300781 110.128777 3476.195801 117.869781 3537.061279 120.987831 3424.552734 121.028862 5089.880371 124.036873 4668.067871 129.031189 13861.5 139.493225 3185.466064 152.031769 69151.070312 153.039398 39765.667969 158.057724 12444.865234 167.042252 10857.042969 168.05043 10313.113281 169.058197 782284.25 182.057648 12566.961914 185.029083 3166.26123 186.649216 3549.800293 198.052353 55195.097656 202.030075 6395.669434 202.047241 74433.25 204.063034 66608.84375 210.052704 17449.787109 216.061462 4448.99707 227.078964 51719.046875 229.09465 21504.65625 230.078445 39663.789062 236.804291 3292.557129 244.095047 6302.117188 273.083801 13856.982422 274.068787 35298.878906 287.100677 8763.969727 288.082581 15667.091797 289.088562 4038.889893 315.095764 5322.989258 333.10498 2552712.0 333.18988 18161.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016354035 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO5/c13-8-3-1-7(2-4-8)5-9(11(16)17)12-6-10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)(H,16,17) INCHIAUX=RNMSZIWXOVWGMI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354035 SCANS=11008 59.762829 9194.602539 60.458328 11719.104492 66.612747 11568.525391 68.593742 8230.845703 70.75222 9752.515625 74.625427 11162.860352 76.039833 9574.486328 77.039459 10978.011719 82.36351 9189.120117 91.054657 33204.328125 92.550873 22207.632812 93.070358 17778.664062 94.486832 11104.457031 95.049744 65206.101562 103.054604 32714.001953 107.04969 48372.683594 119.049301 613782.8125 119.056396 10518.272461 120.056862 18351.265625 120.080368 14886.513672 121.064827 155069.8125 123.044159 1484349.5 131.049088 17569.158203 133.051941 17417.503906 135.06781 396647.3125 135.17453 11810.849609 137.059753 47951.621094 146.060471 31391.541016 147.0439 1007790.375 148.075531 2930183.0 148.099823 17885.574219 165.054474 2999489.5 166.085922 42436.007812 174.952377 11661.896484 184.99791 10450.28418 194.034012 28501.050781 194.044434 60239.882812 194.081055 9559872.0 194.110397 45934.957031 194.117844 66567.015625 194.128662 22794.974609 214.059006 12238.142578 232.091446 12265.254883 240.086304 1013415.625 240.122238 18746.787109 240.173035 30197.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016354036 PEPMASS=262.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO5/c13-8-3-1-7(2-4-8)5-9(11(16)17)12-6-10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)(H,16,17) INCHIAUX=RNMSZIWXOVWGMI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354036 SCANS=11009 52.791309 4565.207031 60.143978 3852.241699 61.022289 3518.402588 61.40871 3621.146484 64.379768 4338.902832 65.516701 8191.476562 80.861847 4662.527832 92.550407 6570.258789 98.021782 27891.34375 101.323067 4513.315918 105.070328 5053.741211 107.049339 12812.680664 110.071541 13335.378906 118.064972 7267.639648 133.032013 6742.07666 141.399872 5149.967773 156.076767 54039.988281 159.041 6787.232422 187.036423 9482.728516 189.138931 8131.916992 191.78511 4738.023438 198.281693 6099.510254 216.063187 85461.367188 245.146286 27470.167969 262.009857 21180.802734 262.068237 3222570.5 262.124695 17287.275391 262.143707 8176.814453 262.157379 7672.399414 262.178375 8748.1875 262.252228 25435.640625 268.904205 5052.769043 278.794678 4696.397461 END IONS BEGIN IONS TITLE=CCMSLIB00016354037 PEPMASS=339.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H22N2O6/c1-9(2)14(16(23)24)18-13(20)8-17-12(15(21)22)7-10-3-5-11(19)6-4-10/h3-6,9,12,14,17,19H,7-8H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t12?,14-/m0/s1 INCHIAUX=QUFRSEKEKRWSCE-PYMCNQPYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354037 SCANS=11010 61.292141 5950.057129 64.041183 6242.593262 65.468384 5706.460938 72.077377 10994.688477 72.081482 285349.46875 73.285896 11832.490234 73.979187 6563.21875 75.829453 6980.176758 78.282829 6682.301758 81.781059 6533.191406 84.433479 8895.036133 88.510223 7793.491699 91.055717 6999.996582 91.260147 6478.680176 92.186508 6837.022461 92.550179 13004.905273 103.054459 17302.699219 107.04908 48620.527344 116.07058 23319.419922 118.08638 293550.46875 118.0951 10633.499023 119.049072 61533.960938 120.081123 44898.734375 121.064583 35730.320312 121.086723 7193.638184 123.044067 111446.054688 129.102081 68233.914062 131.04924 20718.253906 133.052353 21214.230469 135.068176 52455.054688 136.075546 10556.896484 141.101761 13030.573242 146.059708 102972.953125 147.043976 79234.617188 148.043747 10995.241211 148.051071 31639.564453 148.055573 22613.509766 148.075485 4293779.5 149.005005 8232.061523 157.097153 12717.723633 165.054443 229927.671875 166.086456 45841.222656 175.107529 123594.398438 176.07077 51995.0 190.091354 8921.760742 190.12262 88425.601562 194.081009 1326783.25 208.078857 15243.455078 230.114822 9799.993164 232.086151 8108.158203 233.094406 48540.570312 236.072418 17223.132812 236.127716 47272.882812 247.143723 1402995.625 275.138428 23389.195312 278.851349 7739.318359 282.080688 7712.703613 293.080505 40964.863281 293.148987 5318798.5 294.245148 8321.310547 304.080322 25528.507812 321.107788 22896.125 335.113983 8170.605469 339.154877 963937.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354038 PEPMASS=339.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H22N2O6/c1-9(2)14(16(23)24)18-13(20)8-17-12(15(21)22)7-10-3-5-11(19)6-4-10/h3-6,9,12,14,17,19H,7-8H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t12?,14-/m0/s1 INCHIAUX=QUFRSEKEKRWSCE-PYMCNQPYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354038 SCANS=11011 51.149261 8262.731445 52.568668 7869.408203 55.05513 36881.480469 61.78487 15480.697266 72.08152 1405229.75 73.285927 48341.324219 77.039558 18197.919922 78.9673 9111.789062 83.778641 9994.996094 84.403267 10270.029297 91.055 30977.992188 95.049583 44975.402344 100.07605 19185.980469 101.876381 10417.082031 103.054428 79767.195312 107.049103 119506.164062 108.610367 14545.360352 110.736763 9908.5 118.086456 1365698.375 119.049309 311438.0625 119.057442 17725.158203 120.058113 27180.382812 120.080948 221900.59375 121.064957 168674.5625 121.742867 11633.672852 123.035004 17675.207031 123.037453 11929.378906 123.044144 533251.25 129.094482 7889.794922 129.102356 332012.78125 129.112076 14178.348633 129.293686 11353.610352 130.065491 20688.732422 131.049194 129128.953125 131.073837 10877.311523 133.052231 115535.945312 135.067856 299321.71875 136.075348 63549.390625 137.060104 12843.330078 141.101837 75254.734375 146.059937 447852.4375 147.043915 337840.28125 147.055756 19246.691406 148.023941 15865.835938 148.029495 16061.935547 148.036987 27177.035156 148.043823 43397.253906 148.051407 122397.625 148.056534 140564.75 148.075592 20506530.0 148.095322 85873.632812 148.100555 136500.484375 148.106857 47138.027344 148.113907 22155.833984 150.091431 31229.201172 157.096054 59142.746094 162.049896 50956.550781 165.05455 1128099.5 166.086044 234789.390625 175.107651 479317.59375 176.070618 235498.21875 190.122345 361829.9375 194.02272 22276.623047 194.081085 5729919.5 194.118073 35973.679688 194.128174 17367.880859 198.296356 9327.475586 230.117691 19027.185547 236.127609 255776.296875 247.14386 6389006.5 247.197021 44111.371094 275.138458 106153.546875 293.081207 127709.320312 293.149231 20996162.0 293.202026 89716.875 293.218658 156717.34375 293.237518 53783.554688 293.275909 21307.964844 339.154724 3548895.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354039 PEPMASS=361.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C16H22N2O6/c1-9(2)14(16(23)24)18-13(20)8-17-12(15(21)22)7-10-3-5-11(19)6-4-10/h3-6,9,12,14,17,19H,7-8H2,1-2H3,(H,18,20)(H,21,22)(H,23,24)/t12?,14-/m0/s1 INCHIAUX=QUFRSEKEKRWSCE-PYMCNQPYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354039 SCANS=11012 57.631828 25420.845703 65.516151 61369.4375 88.950737 27835.677734 90.281967 86498.617188 93.633553 30964.169922 96.696953 29052.160156 98.021843 229914.21875 136.073227 127455.75 140.068085 1503622.375 140.078964 62648.878906 159.041229 47558.242188 162.050247 106459.234375 172.07341 273109.40625 181.070343 65786.992188 187.03653 36898.574219 194.021835 34890.503906 195.074142 63136.082031 196.081314 144038.84375 197.0896 6160579.5 216.062988 2865646.0 222.578323 30874.855469 225.013657 54884.894531 244.058365 68414.851562 254.087784 47542.960938 260.38623 32165.460938 261.085358 46177.703125 262.010376 175087.4375 262.068329 28267036.0 315.131042 187063.796875 361.042358 256188.171875 361.063965 186855.90625 361.136505 40433784.0 361.230469 228051.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016354040 PEPMASS=320.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H17N3O5/c19-11-3-1-9(2-4-11)5-12(14(20)21)18-13(15(22)23)6-10-7-16-8-17-10/h1-4,7-8,12-13,18-19H,5-6H2,(H,16,17)(H,20,21)(H,22,23) INCHIAUX=WSDNRTJLISTJAF-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354040 SCANS=11013 57.203049 7750.274414 57.5313 12774.244141 68.050087 10606.181641 68.351028 8485.327148 68.527946 7504.550781 81.045227 11514.769531 82.053864 15447.894531 83.060966 437191.3125 83.065697 9327.981445 92.551369 18831.470703 95.060806 840059.0625 95.065941 15565.540039 99.744347 7875.382324 106.625313 9344.108398 107.049767 8650.481445 107.06057 10920.625977 109.064056 8220.592773 110.063812 15293.679688 110.071564 526190.0 111.055557 151879.984375 119.049339 19745.873047 120.0802 9459.104492 121.064873 239651.921875 121.073723 12035.106445 123.043983 34902.160156 123.079079 9013.132812 124.086632 18891.957031 131.574799 9897.737305 131.771896 7921.128418 135.067947 56914.382812 136.075592 431549.53125 136.085373 13714.561523 139.050186 11573.364258 146.059875 48470.90625 147.044098 16763.548828 148.075516 313702.3125 150.091187 15166.025391 150.912094 7892.769531 152.088211 7237.741211 155.068466 12520.319336 156.076614 238971.78125 161.762589 8126.571777 165.054352 46491.691406 192.065369 40742.59375 201.101593 40765.96875 213.101532 49215.378906 228.112976 187480.390625 230.080704 52719.210938 230.090347 31297.439453 230.128494 6759739.5 230.166367 46010.277344 230.175705 51140.453125 230.189453 15846.354492 274.056366 17931.21875 274.118164 2938276.0 274.250732 11095.788086 276.134369 28264.912109 287.588501 8202.915039 320.123596 2961535.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354041 PEPMASS=320.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H17N3O5/c19-11-3-1-9(2-4-11)5-12(14(20)21)18-13(15(22)23)6-10-7-16-8-17-10/h1-4,7-8,12-13,18-19H,5-6H2,(H,16,17)(H,20,21)(H,22,23) INCHIAUX=WSDNRTJLISTJAF-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354041 SCANS=11014 50.908131 2385.4104 59.94471 2397.0271 64.118134 1873.332275 64.973061 2170.244141 76.67659 1993.188477 83.060982 80489.539062 91.054802 2212.49292 92.553177 9108.87207 95.060799 159693.984375 105.069473 2473.312012 110.063713 4055.381836 110.071518 91547.15625 111.055412 27375.789062 119.0495 3499.819092 121.065002 40662.945312 122.127281 2441.626221 123.044037 7730.524902 133.12648 2461.427734 135.067978 12827.982422 136.075577 73688.546875 136.086273 4222.317383 146.059952 7569.10791 147.043793 5486.453125 148.0755 58856.253906 150.091644 2719.032959 155.06839 6133.226074 156.07666 40626.804688 160.918625 2275.258789 165.053909 6525.568359 192.066238 5375.687012 201.102066 6703.390625 213.101242 8943.972656 225.012848 3459.221436 228.112564 23173.498047 230.128494 1086449.125 274.118225 495251.40625 274.250092 3245.245605 276.134979 2930.114502 302.118988 8043.045898 320.123657 527011.5625 320.202423 4064.087891 320.260895 2742.757324 320.295715 9134.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016354042 PEPMASS=282.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@H]1CCSC1=O INCHI=InChI=1S/C13H15NO4S/c15-9-3-1-8(2-4-9)7-11(12(16)17)14-10-5-6-19-13(10)18/h1-4,10-11,14-15H,5-7H2,(H,16,17)/t10-,11?/m0/s1 INCHIAUX=FAESFVADTCSVAO-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354042 SCANS=11015 52.019039 191265.109375 53.807339 103472.515625 55.79216 95186.835938 56.050339 755687.5625 59.01767 199786.109375 67.201073 112732.320312 73.011253 602357.375 73.768494 118450.773438 88.022087 7965402.5 88.026413 133176.8125 90.037758 1042050.0 91.054901 307039.09375 92.548576 201231.90625 92.554657 221384.453125 95.049561 572128.125 101.005859 148166.5 102.037567 12335510.0 102.042862 184729.59375 103.054588 143179.71875 107.049423 12574001.0 118.032631 232365.984375 119.049309 4790226.5 119.056213 69284.601562 121.064857 535070.375 123.044121 13411906.0 123.053413 264540.5 126.354027 105763.234375 131.04892 414233.8125 132.056854 444988.15625 133.064331 777547.1875 134.060135 256055.78125 135.06778 20740252.0 136.075577 3368076.0 137.059448 139398.75 142.215042 112474.953125 145.065033 201782.96875 146.059875 409876.875 147.043915 8736367.0 148.043671 273876.09375 148.055389 118021.085938 148.075302 221912.265625 157.064758 686724.875 158.027664 132632.421875 158.072998 221629.96875 162.09111 1381988.625 163.021439 150452.5625 165.024826 189397.9375 165.037598 2504076.25 165.054428 30296656.0 174.090744 1064454.875 182.081268 1022464.0 191.052216 3572463.5 202.085938 301020.59375 208.03801 526150.125 208.046265 370651.0 208.078827 70074440.0 208.111755 298619.65625 208.119675 482086.46875 220.096588 1667349.625 220.174225 126038.046875 236.010559 263848.1875 236.024307 722146.1875 236.073654 111638832.0 236.111816 411684.90625 236.123611 797859.1875 236.166183 141251.8125 237.056641 120682.84375 254.084137 44301836.0 282.07901 16594940.0 299.306885 132277.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016354043 PEPMASS=304.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)N[C@H]1CCSC1=O INCHI=InChI=1S/C13H15NO4S/c15-9-3-1-8(2-4-9)7-11(12(16)17)14-10-5-6-19-13(10)18/h1-4,10-11,14-15H,5-7H2,(H,16,17)/t10-,11?/m0/s1 INCHIAUX=FAESFVADTCSVAO-VUWPPUDQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354043 SCANS=11016 51.802959 3046.701416 54.641239 3463.7146 57.744549 3218.958008 76.013657 6702.203125 92.550583 14238.84082 123.806229 4805.13623 123.995369 3833.013428 132.047638 4192.070312 137.998184 17085.339844 139.006699 9413.954102 140.01384 155577.546875 140.022385 3503.116943 159.041016 14475.616211 173.020615 5667.500977 187.038483 5039.990723 242.07843 12515.483398 258.220612 5671.039062 276.065948 63930.757812 286.052246 5425.266113 303.968384 10615.999023 303.988556 29765.791016 304.003235 28027.716797 304.060852 4516647.5 304.116241 15539.639648 304.133606 34333.167969 304.15451 9270.549805 304.195862 6702.750488 304.228973 6329.503906 304.299042 8794.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016354044 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-3-9(2)13(15(20)21)16-12(14(18)19)8-10-4-6-11(17)7-5-10/h4-7,9,12-13,16-17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t9-,12?,13-/m0/s1 INCHIAUX=NEDJSQLUQQXVCW-SKGBEAKQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354044 SCANS=11017 56.93576 3395.749268 62.534851 8338.617188 64.798393 3490.723633 69.070663 25301.800781 84.080704 3867.680664 86.097 270407.21875 90.977173 357576.5 90.981979 5635.514648 91.054787 13686.077148 91.980553 125182.632812 92.548439 6910.404785 92.55442 11509.28125 95.049629 18322.603516 101.50293 4517.55957 103.811111 4154.327148 107.049263 25119.287109 110.071167 5638.634277 116.259789 4335.20459 119.049271 149329.359375 121.064957 39580.136719 123.035103 10947.668945 123.044167 373238.6875 123.050903 7498.832031 132.101913 113046.109375 133.064682 10075.210938 135.067871 149409.28125 136.075623 282349.15625 136.086227 10558.376953 136.091324 5434.843262 137.059479 18048.345703 140.675858 4285.019531 144.101746 10291.871094 147.043915 310306.09375 148.076035 20739.814453 151.081039 4181.81543 158.805481 4731.657227 158.963989 180941.28125 159.967346 179101.59375 160.034256 88372.164062 160.827545 5050.625488 162.090881 4628.133789 165.025406 7434.07666 165.054504 801653.6875 182.08107 20967.951172 187.112305 8465.938477 204.138184 1049894.625 222.148544 41619.589844 226.951111 14382.088867 227.954437 38553.617188 228.031799 25057.300781 250.088806 23246.0625 250.143463 4006789.75 250.197693 24315.220703 263.771423 4326.395996 296.148865 817810.0 296.238281 7497.470215 296.330109 12838.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016354045 PEPMASS=296.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-3-9(2)13(15(20)21)16-12(14(18)19)8-10-4-6-11(17)7-5-10/h4-7,9,12-13,16-17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t9-,12?,13-/m0/s1 INCHIAUX=NEDJSQLUQQXVCW-SKGBEAKQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354045 SCANS=11018 54.07106 1643.511719 61.74242 1498.95752 69.070648 2817.385498 80.501572 2196.907715 86.097008 36552.019531 91.055153 2629.358887 96.815697 2024.171387 107.049927 2885.319336 110.071663 6100.897461 119.049263 23331.875 121.064972 6477.694824 123.044197 48407.328125 132.101578 14114.447266 135.067871 19211.960938 136.075638 37401.523438 137.059326 3333.751953 147.044037 40456.074219 148.075821 4508.88623 156.077164 4196.658203 162.091553 2669.658936 165.043289 1531.021484 165.05452 98545.765625 170.921677 2366.561768 204.138168 140427.953125 222.148529 5026.143066 228.032547 5224.619141 234.17189 2286.760986 250.143448 569979.875 250.22789 8919.044922 296.115143 5318.539062 296.148773 116490.445312 296.233643 12373.143555 296.33017 14984.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016354046 PEPMASS=318.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO5/c1-3-9(2)13(15(20)21)16-12(14(18)19)8-10-4-6-11(17)7-5-10/h4-7,9,12-13,16-17H,3,8H2,1-2H3,(H,18,19)(H,20,21)/t9-,12?,13-/m0/s1 INCHIAUX=NEDJSQLUQQXVCW-SKGBEAKQSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354046 SCANS=11019 50.441399 1966.221802 52.984119 1794.965454 55.184231 1848.28772 56.346851 1714.314819 56.916691 1648.086426 57.933929 1752.315308 77.776413 1957.925537 79.531853 6473.117188 83.974083 2014.55481 92.54818 2924.192871 92.553596 6229.303223 124.086853 4208.67627 152.06694 2650.261475 154.083725 39908.835938 159.042068 3574.431885 159.906448 2439.31543 179.210175 2292.997314 204.063095 76343.546875 217.062576 2568.631836 228.135803 13300.59375 250.067352 3279.115479 272.01181 3883.373047 272.102478 3140.035889 272.125305 126061.8125 272.155334 5429.867188 318.130798 1238217.125 318.315796 7085.525879 END IONS BEGIN IONS TITLE=CCMSLIB00016354047 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O5/c16-12(14(19)20)3-1-2-8-17-13(15(21)22)9-10-4-6-11(18)7-5-10/h4-7,12-13,17-18H,1-3,8-9,16H2,(H,19,20)(H,21,22) INCHIAUX=RDJBJCAUNGKKRB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354047 SCANS=11020 58.244709 1744.564453 72.081467 2965.708984 84.08139 65483.34375 86.097008 2595.845947 92.549843 2336.33667 97.066437 1963.257446 97.509438 2156.36499 98.838203 2396.867432 112.111809 3154.610107 115.467422 1960.868652 119.0494 2695.151123 121.06501 5039.428711 123.043793 7675.78418 128.069824 3172.532959 128.231018 2520.291748 130.086197 69895.140625 147.044296 3758.923828 147.112427 2178.447998 165.054825 12216.148438 178.008911 5188.173828 182.081314 2024.713989 204.137314 5189.989258 223.115524 5853.593262 224.759613 2242.768555 240.142227 6018.896973 241.483719 2258.989502 247.143295 12264.342773 248.127853 46744.664062 254.62413 2489.623779 265.154297 15558.137695 267.237 2067.131104 270.279419 2534.624512 293.149841 5553.469238 294.134033 12173.474609 294.189301 8697.59375 311.159607 81421.179688 311.216095 22399.1875 311.255157 14063.831055 END IONS BEGIN IONS TITLE=CCMSLIB00016354048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O5/c16-12(14(19)20)3-1-2-8-17-13(15(21)22)9-10-4-6-11(18)7-5-10/h4-7,12-13,17-18H,1-3,8-9,16H2,(H,19,20)(H,21,22) INCHIAUX=RDJBJCAUNGKKRB-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354048 SCANS=11021 55.371559 2073.336914 59.05505 2157.565186 60.959881 2167.451416 62.98246 5395.998535 65.525658 2236.289795 70.592087 2855.009277 72.081528 11681.125 73.084541 3549.766113 79.566437 1987.683716 81.553307 2421.560791 84.081398 285256.78125 84.085793 3011.806396 86.096977 7422.782227 92.553673 4378.408203 110.163139 2093.630615 112.076057 3587.579102 112.112389 24030.382812 112.945282 2147.468018 113.115562 11483.269531 116.071159 2892.926758 117.253052 2178.471436 119.049072 9749.952148 121.064957 17149.087891 123.044167 24941.804688 124.199631 2017.69519 128.070816 15914.180664 129.102493 2638.337891 129.138611 2626.73584 130.086304 300049.1875 130.094391 5656.682129 136.076035 6540.809082 147.0439 18767.398438 147.112778 17165.236328 150.091354 4629.118652 151.094727 2708.886475 156.076981 2730.30542 157.191086 3247.175293 160.982422 16065.354492 165.054626 51833.480469 177.110474 4590.758789 178.00856 211664.703125 179.012131 17956.611328 182.081848 5919.055176 196.006699 10108.208984 199.990204 12331.573242 202.122711 5392.28125 204.138092 22192.109375 214.018494 4565.691895 220.132599 6521.546875 221.039505 3323.867676 222.112213 6439.347656 222.341217 2628.440674 223.11557 19467.589844 224.525345 2335.385254 239.139053 10411.801758 240.141983 21093.609375 243.025848 2852.604248 247.14386 55642.816406 248.127853 172970.484375 248.153824 5779.001465 265.154358 69313.351562 293.149353 25260.673828 294.10199 1779.02124 294.133606 53556.6875 294.187195 33773.777344 311.03537 5442.677246 311.159698 330022.0625 311.215851 76886.789062 311.254211 11458.069336 END IONS BEGIN IONS TITLE=CCMSLIB00016354049 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O5/c16-8-2-1-3-12(14(19)20)17-13(15(21)22)9-10-4-6-11(18)7-5-10/h4-7,12-13,17-18H,1-3,8-9,16H2,(H,19,20)(H,21,22) INCHIAUX=LSVAZHCEUWOKPU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354049 SCANS=11022 58.244709 1744.564453 72.081467 2965.708984 84.08139 65483.34375 86.097008 2595.845947 92.549843 2336.33667 97.066437 1963.257446 97.509438 2156.36499 98.838203 2396.867432 112.111809 3154.610107 115.467422 1960.868652 119.0494 2695.151123 121.06501 5039.428711 123.043793 7675.78418 128.069824 3172.532959 128.231018 2520.291748 130.086197 69895.140625 147.044296 3758.923828 147.112427 2178.447998 165.054825 12216.148438 178.008911 5188.173828 182.081314 2024.713989 204.137314 5189.989258 223.115524 5853.593262 224.759613 2242.768555 240.142227 6018.896973 241.483719 2258.989502 247.143295 12264.342773 248.127853 46744.664062 254.62413 2489.623779 265.154297 15558.137695 267.237 2067.131104 270.279419 2534.624512 293.149841 5553.469238 294.134033 12173.474609 294.189301 8697.59375 311.159607 81421.179688 311.216095 22399.1875 311.255157 14063.831055 END IONS BEGIN IONS TITLE=CCMSLIB00016354050 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N2O5/c16-8-2-1-3-12(14(19)20)17-13(15(21)22)9-10-4-6-11(18)7-5-10/h4-7,12-13,17-18H,1-3,8-9,16H2,(H,19,20)(H,21,22) INCHIAUX=LSVAZHCEUWOKPU-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354050 SCANS=11023 55.371559 2073.336914 59.05505 2157.565186 60.959881 2167.451416 62.98246 5395.998535 65.525658 2236.289795 70.592087 2855.009277 72.081528 11681.125 73.084541 3549.766113 79.566437 1987.683716 81.553307 2421.560791 84.081398 285256.78125 84.085793 3011.806396 86.096977 7422.782227 92.553673 4378.408203 110.163139 2093.630615 112.076057 3587.579102 112.112389 24030.382812 112.945282 2147.468018 113.115562 11483.269531 116.071159 2892.926758 117.253052 2178.471436 119.049072 9749.952148 121.064957 17149.087891 123.044167 24941.804688 124.199631 2017.69519 128.070816 15914.180664 129.102493 2638.337891 129.138611 2626.73584 130.086304 300049.1875 130.094391 5656.682129 136.076035 6540.809082 147.0439 18767.398438 147.112778 17165.236328 150.091354 4629.118652 151.094727 2708.886475 156.076981 2730.30542 157.191086 3247.175293 160.982422 16065.354492 165.054626 51833.480469 177.110474 4590.758789 178.00856 211664.703125 179.012131 17956.611328 182.081848 5919.055176 196.006699 10108.208984 199.990204 12331.573242 202.122711 5392.28125 204.138092 22192.109375 214.018494 4565.691895 220.132599 6521.546875 221.039505 3323.867676 222.112213 6439.347656 222.341217 2628.440674 223.11557 19467.589844 224.525345 2335.385254 239.139053 10411.801758 240.141983 21093.609375 243.025848 2852.604248 247.14386 55642.816406 248.127853 172970.484375 248.153824 5779.001465 265.154358 69313.351562 293.149353 25260.673828 294.10199 1779.02124 294.133606 53556.6875 294.187195 33773.777344 311.03537 5442.677246 311.159698 330022.0625 311.215851 76886.789062 311.254211 11458.069336 END IONS BEGIN IONS TITLE=CCMSLIB00016354051 PEPMASS=314.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO5S/c1-21-7-6-11(13(17)18)15-12(14(19)20)8-9-2-4-10(16)5-3-9/h2-5,11-12,15-16H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12?/m0/s1 INCHIAUX=HSVSLIWFVJUQBU-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354051 SCANS=11024 53.310638 88980.695312 56.050251 336420.53125 64.155571 96787.851562 71.166603 97122.65625 73.011497 817132.5 74.696632 104760.359375 84.889809 97193.046875 88.014091 135623.921875 88.022133 9133798.0 88.026711 95969.6875 88.027946 100323.210938 90.037758 2543085.25 91.054893 253580.4375 92.551643 323271.6875 95.049767 515164.46875 100.022003 559763.875 102.03756 2382602.5 102.055206 286841.75 102.616241 114204.96875 103.05426 206154.265625 107.049469 3925447.25 107.056763 242071.734375 112.021896 140395.0625 114.055382 306256.34375 118.032379 1128647.375 119.040916 259772.703125 119.04937 5179266.5 121.064751 1308109.375 123.044197 12665162.0 123.050774 249651.40625 131.040146 208744.4375 131.049057 279712.78125 132.04805 1334161.125 132.057465 191273.3125 133.064819 352379.1875 135.067825 7215688.0 136.075638 3044470.5 137.05957 388283.8125 140.016357 357381.71875 144.047821 573893.9375 146.060165 326909.125 147.043991 8925592.0 147.061386 153206.796875 148.018158 298845.84375 148.042587 48997044.0 148.074936 495945.71875 150.046188 188386.484375 150.058304 5679164.5 150.067596 104817.9375 151.07515 1048464.9375 157.064651 401730.65625 158.026962 1700469.875 158.072723 156515.15625 162.091415 353068.65625 165.038223 759177.0 165.054504 20798276.0 167.052338 2228248.5 174.091263 835486.6875 182.080994 1337707.25 191.052353 1940930.5 191.633423 105732.671875 208.078995 6976668.0 208.096237 312204.78125 218.063522 338127.875 220.076447 172086.484375 220.096405 1657128.875 225.720215 137566.609375 236.07341 2052289.375 250.089432 1062157.0 254.084244 32582094.0 265.412292 120639.953125 268.099915 34313312.0 268.159393 169779.875 282.079498 377133.84375 296.094421 351754.34375 314.105225 21107828.0 314.181732 180833.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016354052 PEPMASS=314.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO5S/c1-21-7-6-11(13(17)18)15-12(14(19)20)8-9-2-4-10(16)5-3-9/h2-5,11-12,15-16H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12?/m0/s1 INCHIAUX=HSVSLIWFVJUQBU-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354052 SCANS=11025 53.268242 199990.53125 56.050331 508720.6875 56.62986 218188.421875 73.011307 1105225.125 83.284737 290175.21875 88.02211 14567695.0 90.037727 4652609.0 91.054817 587261.75 95.049629 1139399.125 100.021889 972826.875 102.037598 3756736.5 103.054871 328141.90625 104.817436 253942.671875 107.049438 6231133.5 107.159981 210794.0625 110.627197 238239.6875 113.934387 233294.8125 114.055092 395932.3125 114.922157 250039.203125 116.73922 225358.765625 118.032303 2096204.875 119.049309 9367556.0 121.064888 2383979.25 123.034958 660938.625 123.044144 22181566.0 123.053429 516698.0625 126.683067 234480.203125 132.047836 2204345.5 132.056641 334718.0625 133.064545 753743.25 134.510452 237413.078125 135.06778 10596420.0 135.078247 375094.65625 136.0755 5338623.0 137.059601 494730.0625 140.016037 417439.84375 144.047745 1421714.875 146.059631 553871.1875 147.043961 17263458.0 148.042511 85185456.0 148.075165 762043.3125 150.046021 558987.25 150.058228 13378450.0 151.074799 1203615.75 157.064484 724864.0625 158.02684 4187351.0 158.072311 322881.53125 160.329651 253813.515625 162.091019 833936.6875 165.033112 644566.6875 165.038437 1285567.0 165.054443 46829016.0 167.05249 2869082.75 174.090225 1275834.875 182.080795 2337468.5 191.052505 2565523.5 208.078903 11327074.0 208.094528 484577.03125 208.213364 262114.359375 218.062698 422368.90625 220.096649 2545183.25 236.073471 4157469.75 250.08963 2146980.75 254.084167 69552864.0 257.642548 268344.46875 268.099792 73829328.0 282.079376 1277513.375 296.093414 804195.875 314.105072 62462020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354053 PEPMASS=336.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO5S/c1-21-7-6-11(13(17)18)15-12(14(19)20)8-9-2-4-10(16)5-3-9/h2-5,11-12,15-16H,6-8H2,1H3,(H,17,18)(H,19,20)/t11-,12?/m0/s1 INCHIAUX=HSVSLIWFVJUQBU-PXYINDEMSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354053 SCANS=11026 51.39595 1547.54248 54.650139 2207.504395 59.520519 2002.773926 79.817497 1897.427124 92.254883 2053.828613 92.54892 3044.323975 92.553947 4268.44043 102.91188 2163.112061 123.091461 2087.96875 134.061661 1988.122803 172.040039 28204.636719 178.070297 2350.465576 242.078766 2563.826904 276.066162 6988.608887 292.087738 2625.898926 304.060852 4206.050781 336.087067 470917.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016354054 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_p-Hydroxyphenylpyruvate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O5/c15-11(13(18)19)2-1-7-16-12(14(20)21)8-9-3-5-10(17)6-4-9/h3-6,11-12,16-17H,1-2,7-8,15H2,(H,18,19)(H,20,21) INCHIAUX=LPMCDEBVKDMVOH-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354054 SCANS=11027 51.294071 2502.519287 59.324501 3001.90625 59.943218 3227.253174 70.065857 1014818.8125 71.885963 3319.925537 79.99469 3358.316895 82.023376 3150.016357 90.977013 28334.845703 92.549057 9709.708984 92.555359 6995.770996 92.981522 8129.052734 115.086731 4800.952148 116.035751 4898.236328 116.044083 6460.305176 116.0495 6593.410156 116.053627 22615.253906 116.057693 21452.789062 116.064217 41059.363281 116.070793 3227121.25 116.088097 18241.908203 119.048866 15697.970703 120.003212 22505.408203 121.064758 4859.50293 123.044197 44593.480469 133.097153 3349.644043 135.068039 13127.163086 136.075592 75420.75 146.118347 3698.114502 147.043808 36446.996094 150.013702 13756.764648 158.964172 13783.361328 160.967651 16689.416016 165.054504 173286.15625 169.986145 5021.531738 174.538986 3294.684326 182.080902 120583.773438 188.106995 24481.408203 191.076828 10752.557617 200.040497 27637.681641 205.133423 8817.866211 206.118073 4684.120605 216.101456 7564.560059 228.95549 4549.498535 233.128052 186509.015625 234.112061 368443.78125 251.138336 26120.185547 252.004105 27118.511719 261.123108 7765.710938 269.030151 16716.880859 279.104187 7046.488281 279.133545 107038.0625 280.117493 146438.546875 280.148834 4714.180176 297.052948 4801.314453 297.144012 878651.9375 297.281097 3929.881348 END IONS BEGIN IONS TITLE=CCMSLIB00016354055 PEPMASS=319.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O5/c15-11(13(18)19)2-1-7-16-12(14(20)21)8-9-3-5-10(17)6-4-9/h3-6,11-12,16-17H,1-2,7-8,15H2,(H,18,19)(H,20,21) INCHIAUX=LPMCDEBVKDMVOH-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354055 SCANS=11028 52.16116 2181.337402 52.94767 2706.539307 65.582291 2737.344727 70.545776 2419.028564 75.277107 2885.933838 79.780411 3692.309082 90.97718 7047.296387 92.551086 6242.368164 106.767853 2534.273926 110.491837 2527.560303 115.77523 2347.71582 116.070686 7285.422363 120.003273 5594.888672 135.053116 4083.373535 136.037003 9998.013672 137.068405 80876.742188 138.05246 364643.375 143.090912 3149.809326 155.078918 257661.15625 159.041718 4684.149414 175.118408 4985.961426 187.036758 5675.254395 191.07695 2894.86377 192.080795 3164.204102 204.043961 5689.071289 204.062912 100855.367188 212.077011 7587.26123 212.104065 11914.021484 214.005951 41146.167969 230.114563 25564.029297 239.115097 6989.01123 240.099991 5438.122559 255.108917 3575.754883 256.094177 40308.632812 273.119995 10771.125977 301.115479 856811.8125 301.187469 7473.004395 302.064453 5533.21582 302.099457 179820.40625 319.04834 10137.796875 319.063721 6936.288574 319.126038 1642939.125 319.31485 4015.83374 END IONS BEGIN IONS TITLE=CCMSLIB00016354056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_p-Hydroxyphenylpyruvate (known isomers: 2; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O5/c15-7-1-2-11(13(18)19)16-12(14(20)21)8-9-3-5-10(17)6-4-9/h3-6,11-12,16-17H,1-2,7-8,15H2,(H,18,19)(H,20,21) INCHIAUX=QRHGFRCOMUBYKD-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354056 SCANS=11029 51.294071 2502.519287 59.324501 3001.90625 59.943218 3227.253174 70.065857 1014818.8125 71.885963 3319.925537 79.99469 3358.316895 82.023376 3150.016357 90.977013 28334.845703 92.549057 9709.708984 92.555359 6995.770996 92.981522 8129.052734 115.086731 4800.952148 116.035751 4898.236328 116.044083 6460.305176 116.0495 6593.410156 116.053627 22615.253906 116.057693 21452.789062 116.064217 41059.363281 116.070793 3227121.25 116.088097 18241.908203 119.048866 15697.970703 120.003212 22505.408203 121.064758 4859.50293 123.044197 44593.480469 133.097153 3349.644043 135.068039 13127.163086 136.075592 75420.75 146.118347 3698.114502 147.043808 36446.996094 150.013702 13756.764648 158.964172 13783.361328 160.967651 16689.416016 165.054504 173286.15625 169.986145 5021.531738 174.538986 3294.684326 182.080902 120583.773438 188.106995 24481.408203 191.076828 10752.557617 200.040497 27637.681641 205.133423 8817.866211 206.118073 4684.120605 216.101456 7564.560059 228.95549 4549.498535 233.128052 186509.015625 234.112061 368443.78125 251.138336 26120.185547 252.004105 27118.511719 261.123108 7765.710938 269.030151 16716.880859 279.104187 7046.488281 279.133545 107038.0625 280.117493 146438.546875 280.148834 4714.180176 297.052948 4801.314453 297.144012 878651.9375 297.281097 3929.881348 END IONS BEGIN IONS TITLE=CCMSLIB00016354057 PEPMASS=319.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_p-Hydroxyphenylpyruvate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H20N2O5/c15-7-1-2-11(13(18)19)16-12(14(20)21)8-9-3-5-10(17)6-4-9/h3-6,11-12,16-17H,1-2,7-8,15H2,(H,18,19)(H,20,21) INCHIAUX=QRHGFRCOMUBYKD-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354057 SCANS=11030 52.16116 2181.337402 52.94767 2706.539307 65.582291 2737.344727 70.545776 2419.028564 75.277107 2885.933838 79.780411 3692.309082 90.97718 7047.296387 92.551086 6242.368164 106.767853 2534.273926 110.491837 2527.560303 115.77523 2347.71582 116.070686 7285.422363 120.003273 5594.888672 135.053116 4083.373535 136.037003 9998.013672 137.068405 80876.742188 138.05246 364643.375 143.090912 3149.809326 155.078918 257661.15625 159.041718 4684.149414 175.118408 4985.961426 187.036758 5675.254395 191.07695 2894.86377 192.080795 3164.204102 204.043961 5689.071289 204.062912 100855.367188 212.077011 7587.26123 212.104065 11914.021484 214.005951 41146.167969 230.114563 25564.029297 239.115097 6989.01123 240.099991 5438.122559 255.108917 3575.754883 256.094177 40308.632812 273.119995 10771.125977 301.115479 856811.8125 301.187469 7473.004395 302.064453 5533.21582 302.099457 179820.40625 319.04834 10137.796875 319.063721 6936.288574 319.126038 1642939.125 319.31485 4015.83374 END IONS BEGIN IONS TITLE=CCMSLIB00016354058 PEPMASS=330.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354058 SCANS=11031 65.684517 2005.756958 74.639053 2568.124512 80.709343 2105.15918 88.02166 4244.171387 91.05423 2447.782959 92.553001 3765.535889 107.049454 42316.445312 119.049332 41791.023438 121.028122 5042.413086 121.06456 4300.043945 130.396881 2625.204834 132.043839 7760.906738 133.052765 3022.644775 134.050827 3773.253906 134.059952 49381.5625 135.043411 5348.669922 135.067734 33837.457031 135.935043 2335.984619 136.075668 95958.335938 137.059616 121412.648438 146.05954 9712.477539 147.04361 32234.773438 148.042511 19234.882812 148.0755 31680.927734 149.042953 2767.898438 151.062012 10382.724609 151.074585 6758.493652 152.070572 29105.314453 160.041885 2309.950684 175.287125 2757.626953 179.070099 100307.78125 196.09671 51411.644531 208.096375 7051.081055 213.090775 176264.515625 213.107651 1648.020752 220.095963 5500.807129 234.090378 5027.637695 237.078522 2810.485352 250.085831 22332.443359 252.101471 86244.242188 253.084824 2901.529785 266.083771 4611.19043 268.099518 7282.517578 270.112183 524790.1875 272.283539 2630.625977 284.111053 3227.112549 312.12323 15264.714844 330.133392 183686.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016354059 PEPMASS=330.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354059 SCANS=11032 53.2897 4171.598145 60.137989 5012.27832 71.030663 10454.53125 71.982697 4360.808105 85.018967 14940.822266 90.977051 33546.589844 91.05471 30829.798828 92.552193 23895.482422 93.07 4382.632324 94.899368 4120.175781 95.049561 20198.541016 101.287209 4734.484863 103.05455 35325.550781 103.72065 4354.970215 105.070038 17500.271484 106.065483 6358.323242 107.049438 77358.023438 119.040871 9104.681641 119.049347 211129.671875 119.073128 33348.496094 120.08094 590416.8125 120.087822 7699.467773 121.064743 36299.609375 122.060226 12995.625 123.044159 454052.28125 130.065155 157563.15625 131.049301 49966.816406 131.073196 25953.626953 132.080826 44181.480469 134.059921 7104.390625 135.05722 8495.754883 135.067795 412115.125 135.078445 10384.34668 136.075562 196656.90625 137.05957 17594.701172 144.080338 21778.894531 146.059891 253146.234375 147.0439 372623.84375 147.067764 70506.351562 148.075027 6261.653809 149.059464 13174.759766 158.963882 33631.214844 160.075989 9358.901367 165.054489 862546.875 166.071472 7982.223145 166.08609 259012.5625 176.070511 14661.004883 178.08638 23748.462891 182.081451 12436.334961 192.064438 11838.147461 193.100769 8309.507812 194.02182 43815.890625 209.096069 11252.680664 221.095963 89044.921875 226.951462 14030.172852 236.106659 15881.782227 238.122253 908494.5625 256.133301 31180.716797 266.117767 8396.727539 284.061584 25608.451172 284.127716 4355820.5 330.133118 811033.1875 354.074738 5875.93457 END IONS BEGIN IONS TITLE=CCMSLIB00016354060 PEPMASS=330.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354060 SCANS=11033 56.05027 7368.829102 57.558819 2412.272949 57.77702 2213.073975 59.166481 2269.86084 65.006233 3696.14502 74.024452 5384.833008 75.027 3034.643311 91.054718 6024.17041 92.547836 4655.452148 92.553963 13079.941406 94.106407 2798.618408 95.049744 2637.020264 102.055153 5247.424316 104.053108 17665.423828 105.03717 8000.84082 105.070541 3318.550537 107.043587 1867.514771 107.049408 155966.5625 114.055229 11864.942383 119.049202 43764.800781 119.073143 5679.87207 120.080917 70773.492188 121.032097 8451.481445 121.064659 14041.791992 122.060257 3678.279053 122.662971 3189.087646 123.035103 3339.665771 123.044159 104256.148438 123.053337 3809.361328 130.065094 13080.009766 131.015884 16736.4375 131.048752 7208.756836 132.028946 3913.446777 132.080276 6323.629395 133.03183 4820.545898 135.057343 2707.018555 135.06778 140426.65625 136.075516 35926.417969 137.059891 4797.122559 144.068054 2798.550049 144.079834 3753.996826 146.059891 245872.25 146.077103 3912.532715 147.043945 86157.242188 147.067734 11433.509766 147.079681 2966.264404 148.075378 33014.289062 149.026611 383622.28125 159.080444 3226.704346 164.070389 53455.976562 165.054474 277645.125 166.053116 26525.742188 166.08606 30969.914062 172.075699 4507.349609 174.055496 6338.044434 174.091202 114630.5625 174.10611 6899.680176 176.10675 35328.113281 182.080505 3706.373779 183.914078 2913.74585 192.065338 572767.0625 192.101364 5122.001465 194.081757 4245.947754 202.08606 7482.41748 206.079163 3090.515381 218.080368 3753.044434 220.096542 874032.8125 220.140671 7003.200195 221.094803 6343.260742 238.070663 279366.03125 238.122025 99928.25 266.1026 161212.625 284.094452 503500.84375 284.127441 481155.90625 330.099365 271406.78125 330.133911 71214.890625 330.223419 3023.129395 END IONS BEGIN IONS TITLE=CCMSLIB00016354061 PEPMASS=352.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354061 SCANS=11034 50.288219 2570.388184 56.44574 2437.463379 80.171028 2630.846191 88.027672 8227.189453 90.976959 7204.028809 92.550346 11747.036133 94.889603 3125.666748 108.724297 3109.578613 127.768242 3182.612061 142.062759 9465.701172 158.05751 5702.483398 158.963486 5965.431152 159.041306 3581.686768 179.378571 3374.189941 180.80368 3179.247314 186.050659 3426.837158 188.067963 120687.40625 202.046906 3516.502686 202.692612 3024.574219 203.056702 3473.900391 204.063034 76833.210938 225.013153 4812.79541 262.120178 12693.014648 306.10965 143306.609375 334.98764 3499.849609 352.025879 13093.958984 352.115021 2017394.25 352.184418 7503.721191 352.205963 14554.686523 END IONS BEGIN IONS TITLE=CCMSLIB00016354062 PEPMASS=352.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO5/c20-14-8-6-13(7-9-14)11-16(18(23)24)19-15(17(21)22)10-12-4-2-1-3-5-12/h1-9,15-16,19-20H,10-11H2,(H,21,22)(H,23,24) INCHIAUX=BOLNCFVDMHMDCL-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354062 SCANS=11035 58.38422 2152.722412 64.915359 1984.171021 65.06144 1909.699463 65.472504 1927.200439 78.533913 2128.595215 92.548538 2215.208008 92.553658 4121.82959 94.377289 2192.921387 98.594177 2009.849243 143.165085 2557.731689 148.507935 2077.539307 159.049759 6978.801758 165.922501 2232.45459 177.060837 3120.14209 178.009033 3548.731689 179.090225 6053.113281 188.067886 11464.861328 196.547333 2279.225342 197.100906 11735.114258 204.062241 5945.84082 218.345963 2178.323486 219.082535 51128.746094 219.1026 4075.178223 267.71463 2050.385742 306.110229 12936.485352 352.115051 172390.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016354063 PEPMASS=280.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H17NO5/c16-10-5-3-9(4-6-10)8-12(14(19)20)15-7-1-2-11(15)13(17)18/h3-6,11-12,16H,1-2,7-8H2,(H,17,18)(H,19,20) INCHIAUX=KTVGFLXUGRININ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354063 SCANS=11036 53.48201 2506.380615 56.1157 2694.762207 58.527142 8525.583008 60.492592 2661.968506 70.065903 160279.421875 70.069054 2296.803467 77.039978 4126.354492 78.092812 2808.692383 91.054626 4214.089355 92.549461 4553.088867 92.554543 2920.831299 93.070168 2600.86499 95.049553 13038.425781 96.08123 5088.396973 103.054543 3918.179199 104.092201 2772.890869 107.050484 11539.317383 109.065018 2949.856201 116.070869 597882.1875 119.049347 123147.6875 121.065041 11049.744141 123.044197 348970.0625 123.053413 7377.230469 128.070847 17924.337891 136.075668 2955.062988 137.059448 7212.397461 147.043945 241507.4375 160.076721 3685.759277 165.05455 643034.5625 171.267746 3044.21582 186.091614 11830.380859 188.106842 131473.359375 190.12204 6735.975586 206.117447 37401.882812 216.101547 5623.532227 234.00824 3814.844482 234.035431 4572.522461 234.049484 7542.344727 234.063644 21381.3125 234.073151 18017.800781 234.112274 3284768.75 234.150909 17837.003906 234.161331 27418.181641 234.203232 4359.982422 254.118896 3318.946777 280.117645 1482769.75 280.181 12704.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016354064 PEPMASS=280.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H17NO5/c16-10-5-3-9(4-6-10)8-12(14(19)20)15-7-1-2-11(15)13(17)18/h3-6,11-12,16H,1-2,7-8H2,(H,17,18)(H,19,20) INCHIAUX=KTVGFLXUGRININ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354064 SCANS=11037 53.21336 1751.726562 54.103588 2165.486572 58.056789 2316.747314 58.074379 2258.848877 58.52713 6214.587891 62.482491 2310.981934 63.890789 2236.00293 70.028442 2545.984375 70.065857 114534.46875 70.069687 6159.273438 72.772247 2132.53418 91.055038 5843.729004 92.552399 4775.192383 95.04969 10651.166016 96.081047 6562.645996 100.075897 2474.914307 103.054764 5539.691406 107.043549 2587.426758 107.050194 10445.018555 116.070778 408384.625 119.049271 98724.78125 121.06488 17079.166016 123.044144 248011.546875 128.070663 11172.586914 135.453735 2895.728027 137.059433 6501.926758 147.035065 4098.788574 147.043915 179541.3125 160.075012 5411.209473 165.054459 420614.34375 176.468262 2605.159912 186.091415 11031.841797 188.106766 138955.40625 190.122955 7636.864258 206.117477 29284.824219 216.102325 5753.72998 232.397186 3069.905029 234.04953 6310.548828 234.063507 21972.294922 234.073166 18145.580078 234.112152 2863017.0 234.151093 14525.448242 234.161087 20370.701172 234.175278 6668.751465 280.117523 979913.625 280.183289 7545.383789 280.198792 3172.88916 280.273621 4057.858398 END IONS BEGIN IONS TITLE=CCMSLIB00016354065 PEPMASS=302.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H17NO5/c16-10-5-3-9(4-6-10)8-12(14(19)20)15-7-1-2-11(15)13(17)18/h3-6,11-12,16H,1-2,7-8H2,(H,17,18)(H,19,20) INCHIAUX=KTVGFLXUGRININ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354065 SCANS=11038 66.099472 1871.032837 70.118317 1805.47583 71.432808 1654.009888 83.970207 1840.619751 92.55072 8575.522461 101.124657 1816.19519 102.055138 2038.241943 103.829857 1955.019531 121.874702 2171.318848 131.170959 2855.466064 132.390961 2351.55249 136.036682 4116.944336 138.042328 4268.818848 138.052399 53961.960938 159.041611 3334.261475 160.984146 2180.539551 189.327347 2480.968506 209.045166 2307.589844 211.659378 2541.336914 212.104691 8676.37793 230.114822 13437.194336 256.094055 47288.117188 300.694855 2822.4646 302.099426 441220.78125 302.267761 4932.711914 302.303772 6339.155273 END IONS BEGIN IONS TITLE=CCMSLIB00016354066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_p-Hydroxyphenylpyruvate (known isomers: 2; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C14H17NO5/c16-10-5-3-9(4-6-10)8-12(14(19)20)15-7-1-2-11(15)13(17)18/h3-6,11-12,16H,1-2,7-8H2,(H,17,18)(H,19,20) INCHIAUX=KTVGFLXUGRININ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354066 SCANS=11039 51.294071 2502.519287 59.324501 3001.90625 59.943218 3227.253174 70.065857 1014818.8125 71.885963 3319.925537 79.99469 3358.316895 82.023376 3150.016357 90.977013 28334.845703 92.549057 9709.708984 92.555359 6995.770996 92.981522 8129.052734 115.086731 4800.952148 116.035751 4898.236328 116.044083 6460.305176 116.0495 6593.410156 116.053627 22615.253906 116.057693 21452.789062 116.064217 41059.363281 116.070793 3227121.25 116.088097 18241.908203 119.048866 15697.970703 120.003212 22505.408203 121.064758 4859.50293 123.044197 44593.480469 133.097153 3349.644043 135.068039 13127.163086 136.075592 75420.75 146.118347 3698.114502 147.043808 36446.996094 150.013702 13756.764648 158.964172 13783.361328 160.967651 16689.416016 165.054504 173286.15625 169.986145 5021.531738 174.538986 3294.684326 182.080902 120583.773438 188.106995 24481.408203 191.076828 10752.557617 200.040497 27637.681641 205.133423 8817.866211 206.118073 4684.120605 216.101456 7564.560059 228.95549 4549.498535 233.128052 186509.015625 234.112061 368443.78125 251.138336 26120.185547 252.004105 27118.511719 261.123108 7765.710938 269.030151 16716.880859 279.104187 7046.488281 279.133545 107038.0625 280.117493 146438.546875 280.148834 4714.180176 297.052948 4801.314453 297.144012 878651.9375 297.281097 3929.881348 END IONS BEGIN IONS TITLE=CCMSLIB00016354067 PEPMASS=270.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO6/c14-6-10(12(18)19)13-9(11(16)17)5-7-1-3-8(15)4-2-7/h1-4,9-10,13-15H,5-6H2,(H,16,17)(H,18,19) INCHIAUX=OMEDUMKIOFLYCO-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354067 SCANS=11040 60.044979 6304.038574 70.604118 2556.508301 72.93663 2394.984375 78.814667 1815.105835 83.377533 2224.976318 88.039848 23408.568359 91.05442 2425.262695 92.310173 2006.382446 95.049637 3641.984863 104.110313 2223.81665 105.069504 2608.631104 106.049988 8138.347656 107.049652 4165.294922 119.049423 32169.212891 121.064903 14593.272461 123.044182 81641.476562 130.050049 2645.691406 133.064758 3209.551758 135.043549 2821.614014 135.06778 64979.679688 136.07518 5925.019531 137.059464 3067.564209 143.402634 2401.498291 147.043961 72623.203125 150.090881 7499.452148 160.07547 59129.136719 165.054489 201445.8125 165.066025 2566.651855 165.199738 2156.794678 178.086075 69260.359375 178.101898 2756.568848 193.074127 3305.087402 196.097351 4826.502441 206.08107 4083.852295 224.091461 544418.75 224.136185 3975.148926 224.236618 2316.70166 252.086563 7945.980469 270.096954 126456.515625 270.126648 2755.876709 270.142639 4127.81543 270.183746 3747.95752 270.240601 13974.012695 270.280853 5871.259277 270.314819 49580.535156 270.342346 3890.755859 END IONS BEGIN IONS TITLE=CCMSLIB00016354068 PEPMASS=292.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H15NO6/c14-6-10(12(18)19)13-9(11(16)17)5-7-1-3-8(15)4-2-7/h1-4,9-10,13-15H,5-6H2,(H,16,17)(H,18,19) INCHIAUX=OMEDUMKIOFLYCO-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354068 SCANS=11041 53.493198 1674.232788 60.812069 1896.477295 73.01902 2418.787842 92.553047 8254.097656 112.655342 2107.545898 128.031845 21437.269531 130.492615 2183.529541 145.028076 2425.885742 159.041168 10689.041992 184.072586 4718.901367 186.088562 5935.899902 197.364349 2406.037109 204.063461 2755.120361 204.099457 7537.803223 230.078842 6431.700195 246.072845 28539.34375 262.068268 16409.496094 274.068542 18023.597656 292.078613 878695.125 292.132935 6465.083984 292.145142 6722.078613 292.187103 2870.624268 292.226715 9465.441406 292.259308 3212.138184 END IONS BEGIN IONS TITLE=CCMSLIB00016354069 PEPMASS=284.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO6/c1-7(15)11(13(19)20)14-10(12(17)18)6-8-2-4-9(16)5-3-8/h2-5,7,10-11,14-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=SMWSHUDHIIRIJR-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354069 SCANS=11042 50.231201 1979.783203 51.33379 1785.919678 54.48114 1876.575317 56.05027 3979.354492 56.671921 1761.376709 58.08773 1808.19104 62.839081 2038.873779 62.982361 9471.217773 63.56435 2161.557129 69.716026 2897.755615 71.770523 2317.032227 74.024223 2888.741943 74.060799 22603.214844 92.550262 6859.295898 93.145477 2582.990479 95.049431 4213.15625 102.048561 2608.970215 102.055359 72553.226562 103.984612 5682.613281 104.992737 2277.063965 105.070183 12614.75 107.049362 28014.605469 111.654152 2222.763672 114.055313 3998.901123 117.987671 10492.164062 119.049423 53438.082031 120.003357 186617.4375 120.010597 2733.30957 120.065727 38544.765625 121.065018 18266.234375 123.035057 2921.49292 123.044182 123041.070312 134.059708 5024.0 135.06778 90510.882812 136.075272 5523.216309 137.059341 6968.010742 146.059769 10538.59375 147.043976 90531.6875 147.82196 2524.655273 148.075378 8156.34082 159.079453 2616.86792 163.340668 2434.75708 165.054489 253166.25 174.076782 4196.891602 174.091278 72686.804688 176.070404 6859.616699 176.106644 11251.952148 177.0009 2303.542969 191.050766 4061.042969 192.085571 11038.158203 192.1017 333080.0625 193.023209 7486.544922 194.054352 5319.689941 194.061615 2591.435547 194.081131 100547.179688 202.086227 2449.342285 209.01886 12475.879883 209.062759 3319.508057 210.026093 4412.154785 210.112076 3716.607666 220.096451 26741.619141 222.049652 3828.932129 224.028763 2907.246094 226.044998 32933.84375 238.045013 73156.179688 238.107132 809733.9375 238.157211 8645.728516 238.252304 8180.612305 240.060455 4753.758301 248.091034 6308.414062 266.039215 4845.505371 266.103729 31346.285156 284.050171 659700.3125 284.112518 211242.828125 284.164124 14025.253906 284.258911 14083.296875 284.295654 7484.13623 284.329895 43486.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016354070 PEPMASS=284.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO6/c1-7(15)11(13(19)20)14-10(12(17)18)6-8-2-4-9(16)5-3-8/h2-5,7,10-11,14-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=SMWSHUDHIIRIJR-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354070 SCANS=11043 51.05479 1850.690918 51.74535 1777.983032 54.42305 1879.273682 56.050301 3703.34668 62.98241 4396.857422 65.18354 1979.845825 74.02433 3388.35083 74.057007 2682.822998 74.060738 20337.003906 77.969498 2271.453857 81.860237 2129.999512 91.054573 2740.96582 92.550537 7813.329102 95.049454 8021.425293 102.048569 2357.109375 102.055359 80622.945312 103.05439 3401.599121 105.070297 12512.887695 107.049339 35319.375 114.055267 2839.972656 117.987442 4703.212402 119.040871 4521.613281 119.049271 59309.007812 119.99501 5211.151367 120.003326 70800.007812 120.065773 45348.75 121.064888 23468.013672 123.035027 4542.38916 123.044189 141825.484375 123.050911 2802.544434 133.06369 2272.998291 134.059891 7020.70459 135.057343 2826.458496 135.067825 95282.671875 136.075745 4377.543457 137.059601 7866.458984 146.059814 8723.164062 147.04393 111333.945312 147.055893 4141.982422 148.075546 9290.962891 165.05452 305602.84375 174.091141 88409.804688 175.073685 2776.937012 176.070648 5557.77832 176.107025 12824.704102 192.101715 387582.46875 193.022308 2540.685791 194.053925 5115.754883 194.081116 116609.40625 209.017273 3797.238037 220.096573 28216.867188 226.045578 11773.78418 238.044739 29115.162109 238.107071 931448.5 238.148468 3783.55835 238.157288 9484.051758 238.252228 5014.02832 248.091721 7703.070801 254.045044 2745.76416 266.102112 45988.433594 272.901337 2698.268799 284.025543 3572.447266 284.05014 247074.875 284.088196 4031.289307 284.112457 253902.015625 284.16391 7797.53125 284.259247 10922.307617 284.295074 11477.655273 284.330933 58879.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016354071 PEPMASS=306.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO6/c1-7(15)11(13(19)20)14-10(12(17)18)6-8-2-4-9(16)5-3-8/h2-5,7,10-11,14-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=SMWSHUDHIIRIJR-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354071 SCANS=11044 56.29538 3003.42749 62.835091 3033.609375 63.793411 3248.503418 76.522911 7528.46875 91.670868 3310.779053 92.549187 16476.279297 92.555458 8138.157227 96.04158 3620.928711 120.080887 14014.891602 121.065147 4466.522949 142.047379 89180.171875 145.439484 3186.487793 151.361099 3794.314453 157.104797 4553.644043 158.057343 9699.566406 159.041412 8046.389648 164.580902 3553.405518 185.151672 3538.255859 190.084167 5809.022949 196.546402 3844.638428 198.05249 5228.188965 198.088593 16555.140625 200.104126 9826.609375 201.194351 5063.792969 204.062729 12553.730469 216.063293 36135.539062 216.097763 3987.396973 218.114822 4335.869141 244.09375 21959.951172 260.088928 143655.09375 262.068176 410238.96875 288.083801 128072.6875 306.036224 31337.841797 306.094269 2637592.25 306.152832 14004.728516 306.167511 20799.138672 306.241333 14164.203125 306.275513 6303.669434 END IONS BEGIN IONS TITLE=CCMSLIB00016354072 PEPMASS=306.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO6/c1-7(15)11(13(19)20)14-10(12(17)18)6-8-2-4-9(16)5-3-8/h2-5,7,10-11,14-16H,6H2,1H3,(H,17,18)(H,19,20) INCHIAUX=SMWSHUDHIIRIJR-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:2116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354072 SCANS=11045 57.38855 1984.869873 71.916107 1892.287109 76.522873 4835.249512 76.655098 2239.797119 91.012939 2023.954834 92.552689 6554.944824 105.720016 2239.862549 120.0811 4327.886719 124.037041 3574.168945 134.586044 2078.910645 142.037125 4344.744141 142.047394 54718.46875 151.310608 2360.876953 159.04126 3632.251953 190.084366 4932.278809 198.088226 6091.662598 200.104233 9370.393555 204.062439 6758.04248 216.063141 13944.004883 241.475128 2601.227051 244.093674 13248.777344 257.890045 2254.402344 260.088684 50272.019531 262.068298 235404.984375 262.109283 3391.76709 269.142334 2931.406982 288.083862 79417.789062 306.034302 38979.234375 306.09436 1352148.875 306.166656 7924.268066 306.186981 4134.733887 306.240906 4521.391602 306.277893 6251.217773 END IONS BEGIN IONS TITLE=CCMSLIB00016354073 PEPMASS=369.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O5/c23-14-7-5-12(6-8-14)9-17(19(24)25)22-18(20(26)27)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=QKEJDPLPNQNGHS-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354073 SCANS=11046 50.877838 2075.814941 73.875076 2488.236328 84.326103 2261.9104 92.551903 4520.024414 107.049347 14184.710938 116.060471 2333.514648 118.065247 29164.712891 123.043854 8069.57666 130.065353 10440.313477 132.080765 194618.25 132.08873 2185.916748 136.075378 11851.758789 142.065109 6819.390137 143.07309 4593.679199 144.044479 4147.101074 144.08075 86942.171875 144.08934 1555.232422 146.059921 497034.90625 147.044006 6965.919434 156.080246 6323.188965 158.08374 33481.621094 159.091187 9975.938477 160.075531 9328.65332 165.05426 22202.125 169.075012 3576.774902 170.060043 27641.615234 176.771332 2414.905762 180.066376 2710.718506 182.080963 4915.327148 188.035416 10369.131836 188.070465 1333377.75 192.065384 56440.113281 194.0811 7812.76123 205.097 7698.711914 207.045197 5324.233887 215.27478 2959.751953 216.090271 2965.936035 217.097595 4272.94043 236.107285 3268.963379 238.070206 17581.722656 250.122192 4775.365234 260.106934 13579.625977 270.524597 2714.20166 277.13266 6460.439453 306.112579 15281.185547 312.01062 2606.925293 323.13855 155665.640625 323.178009 5299.799805 333.337921 3033.956055 369.144348 97069.914062 369.185486 4710.76416 369.427002 5561.396484 END IONS BEGIN IONS TITLE=CCMSLIB00016354074 PEPMASS=391.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H20N2O5/c23-14-7-5-12(6-8-14)9-17(19(24)25)22-18(20(26)27)10-13-11-21-16-4-2-1-3-15(13)16/h1-8,11,17-18,21-23H,9-10H2,(H,24,25)(H,26,27) INCHIAUX=QKEJDPLPNQNGHS-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354074 SCANS=11047 78.96553 2273.673584 88.945152 2824.955811 92.553131 2576.602295 136.366821 2674.377197 149.023193 31394.630859 151.419861 2317.798584 167.033997 3847.330322 167.326706 2354.932373 182.05751 16496.546875 190.083755 7090.92627 190.681656 2238.9646 198.052521 7474.149902 204.062698 5161.807617 210.052063 17284.017578 216.063492 4422.469238 227.078156 6147.867188 260.052429 11443.951172 262.535828 2366.051025 276.164246 2349.182129 345.118073 3547.611572 391.12561 111234.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016354075 PEPMASS=346.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO6/c20-13-5-1-11(2-6-13)9-15(17(22)23)19-16(18(24)25)10-12-3-7-14(21)8-4-12/h1-8,15-16,19-21H,9-10H2,(H,22,23)(H,24,25) INCHIAUX=DDXWZPLWKWNAEC-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354075 SCANS=11048 52.762001 2374.84668 62.70126 2676.663574 65.039558 3206.798584 69.917053 2744.206055 75.029137 9516.405273 77.03936 4522.864746 78.313316 3116.377197 91.054581 19899.037109 92.552742 14616.726562 95.049713 37506.625 95.785637 3331.668213 103.054893 12650.014648 107.049339 80795.15625 119.049362 356680.78125 121.065002 84397.429688 122.060349 12777.410156 123.025757 5206.217773 123.044197 793211.9375 123.062859 4610.90918 131.048889 6020.53125 134.060013 9629.164062 135.067841 457637.78125 136.075653 1036907.625 137.05986 19882.970703 142.952698 3785.787598 145.065338 5772.194336 146.059967 274801.3125 147.043961 628792.9375 147.067856 61706.433594 148.075592 96554.226562 160.075882 22432.128906 164.660873 3265.057861 165.02626 10909.863281 165.05455 1704875.25 176.070175 24362.890625 182.068359 5860.841797 182.08107 484600.875 192.06543 10060.188477 194.081009 38115.871094 199.990021 4030.604248 209.097595 4795.630859 219.080902 8636.688477 225.089844 15643.972656 237.090805 68204.945312 252.101562 13181.212891 254.117249 696137.0625 256.132599 7311.149902 272.128357 19606.914062 300.032135 9983.439453 300.052063 32899.785156 300.066406 27564.490234 300.122711 4169090.5 300.179504 20029.197266 300.194 28430.904297 300.213654 9392.390625 346.128082 917018.1875 346.345306 7347.687988 END IONS BEGIN IONS TITLE=CCMSLIB00016354076 PEPMASS=346.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO6/c20-13-5-1-11(2-6-13)9-15(17(22)23)19-16(18(24)25)10-12-3-7-14(21)8-4-12/h1-8,15-16,19-21H,9-10H2,(H,22,23)(H,24,25) INCHIAUX=DDXWZPLWKWNAEC-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354076 SCANS=11049 61.704269 1885.761353 62.461929 1780.747803 66.378929 1866.967896 91.054878 2162.847168 92.55117 12378.871094 95.049744 2339.628662 98.558342 2296.965576 100.644089 2099.805908 107.049553 5588.744141 119.049339 22996.353516 121.064842 5884.319336 123.044144 51231.027344 135.067871 18154.587891 136.075653 44852.339844 146.060043 9808.587891 147.044006 37415.480469 148.075851 5635.671875 151.315887 2347.165039 156.476837 2222.202637 165.042526 1887.098389 165.054352 105709.085938 165.06842 4713.962891 176.070496 2310.380127 182.08107 32231.496094 194.135498 2693.727051 199.991058 4753.512207 210.051102 4995.096191 237.090134 2952.415283 254.116852 24344.574219 277.932251 2467.617188 300.122437 151731.578125 346.12793 61898.664062 346.344055 5257.129395 369.037842 2354.427002 END IONS BEGIN IONS TITLE=CCMSLIB00016354077 PEPMASS=368.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO6/c20-13-5-1-11(2-6-13)9-15(17(22)23)19-16(18(24)25)10-12-3-7-14(21)8-4-12/h1-8,15-16,19-21H,9-10H2,(H,22,23)(H,24,25) INCHIAUX=DDXWZPLWKWNAEC-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354077 SCANS=11050 54.12479 3115.131836 59.88512 3000.433838 63.06715 3096.175293 63.925339 3338.485596 64.802811 3285.877197 67.970581 3252.172363 76.316772 3749.210938 90.062553 3092.563965 91.372742 3367.155518 92.026016 6985.933594 92.552254 6741.539551 119.923889 3588.055176 130.767334 3076.782471 158.057358 17199.488281 159.041565 10792.779297 176.067673 6838.611816 187.036072 5398.453125 188.044647 5756.724121 202.047302 8892.710938 204.062958 353737.6875 227.42981 4324.088867 278.115051 23155.378906 306.108032 6306.291504 322.065552 5643.099121 322.104462 238148.53125 322.143616 6598.029785 367.90332 4719.643555 368.109924 3250835.0 368.207428 20735.292969 368.424652 26217.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016354078 PEPMASS=368.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H19NO6/c20-13-5-1-11(2-6-13)9-15(17(22)23)19-16(18(24)25)10-12-3-7-14(21)8-4-12/h1-8,15-16,19-21H,9-10H2,(H,22,23)(H,24,25) INCHIAUX=DDXWZPLWKWNAEC-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354078 SCANS=11051 56.77409 1911.195679 77.469727 2318.373779 81.812553 2201.375977 92.550598 4657.663574 92.555428 2144.35083 135.272995 2276.040771 137.448349 2391.798096 147.158905 2429.441895 164.028488 3745.619873 204.062958 29332.595703 229.537506 2681.20752 322.104767 10639.083008 368.042236 3628.634766 368.109985 211154.6875 368.424194 19444.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016354079 PEPMASS=282.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H19NO5/c1-8(2)12(14(19)20)15-11(13(17)18)7-9-3-5-10(16)6-4-9/h3-6,8,11-12,15-16H,7H2,1-2H3,(H,17,18)(H,19,20) INCHIAUX=KWUZFYJDWRZKMS-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch1_P1_E8.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354079 SCANS=11052 55.05526 1769.34082 61.336761 1942.221436 72.081497 41312.742188 78.783836 1969.508179 84.8498 2322.281982 91.055023 3122.92749 92.550392 3177.631348 95.049667 3131.512695 96.214256 2073.487549 100.299431 1969.226196 101.206902 2054.369385 105.672333 2036.186157 107.049377 6320.264648 118.086617 22907.306641 119.042267 3089.108154 119.049339 41788.199219 121.064842 6234.388184 123.034973 3729.922852 123.044144 108917.242188 130.085815 3462.736816 133.06459 9055.508789 135.067795 38118.988281 136.075623 31405.099609 137.059158 3684.931641 147.04393 88347.523438 165.054443 231742.46875 173.095688 5134.786621 190.122467 283217.1875 198.908844 2523.59668 199.480316 2229.258789 208.078491 7028.629883 208.133911 13531.128906 214.005692 10142.723633 219.082321 2910.977051 236.076431 13025.604492 236.127747 970800.8125 251.558655 2428.891357 254.083786 3166.705322 282.100983 5900.046387 282.133209 246533.21875 282.31366 5072.666992 END IONS BEGIN IONS TITLE=CCMSLIB00016354080 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-10(2,9(16)17)11-6(8(14)15)4-3-5-7(12)13/h6,11H,3-5H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=OROGQWPKTGOJEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354080 SCANS=11053 58.066101 3070.560791 68.754562 1928.36792 75.82724 1634.307861 77.579262 1783.906128 87.13343 1874.129639 87.661163 1798.982422 92.550369 9827.581055 96.045143 4491.886719 96.081619 2330.978027 98.060432 18861.089844 99.044228 2135.948975 114.054657 2250.574463 116.070938 3918.321289 124.086922 10153.419922 125.090851 9720.192383 136.075745 4832.522461 138.091309 11450.535156 142.086517 2497.359863 142.669937 2175.245605 144.065536 5954.873047 145.031845 2206.248291 156.101898 66846.648438 169.393097 2452.12915 171.357239 1948.334229 172.397446 2227.029541 182.080704 2755.005127 184.096909 72919.476562 189.014175 2811.703613 200.091599 3564.861328 202.107346 454566.5625 207.023407 4300.020996 212.09256 3411.695801 229.142151 2404.159668 248.086411 4989.567871 248.112656 159531.4375 248.139297 3419.989502 248.167969 3913.074463 248.199524 2084.794678 248.239655 2392.358154 END IONS BEGIN IONS TITLE=CCMSLIB00016354081 PEPMASS=274.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC1(C(=O)O)CCCC1)C(=O)O INCHI=InChI=1S/C12H19NO6/c14-9(15)5-3-4-8(10(16)17)13-12(11(18)19)6-1-2-7-12/h8,13H,1-7H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=DHFAOIFQGOGCFR-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354081 SCANS=11054 84.081467 11098.69043 86.09034 1983.552734 90.324203 1847.005859 92.548393 2968.621582 92.55442 5813.854492 98.060417 20106.464844 109.03051 2051.855957 109.646027 2322.638672 111.284866 2052.89917 116.070671 11419.668945 117.054573 2574.260742 121.625763 1706.358276 144.065598 26473.46875 162.076614 4796.420898 162.683731 2555.845459 164.106461 12518.65332 182.10112 3440.098633 182.117416 111547.273438 196.26326 2408.045166 200.127762 4365.70459 210.112213 76341.351562 224.099091 2284.576904 228.122849 767839.1875 228.168991 6024.49707 274.097076 5547.949219 274.128143 241057.828125 274.273743 9554.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016354082 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCS)C(=O)O INCHI=InChI=1S/C8H15NO4S/c10-7(11)3-1-2-6(8(12)13)9-4-5-14/h6,9,14H,1-5H2,(H,10,11)(H,12,13) INCHIAUX=IUEYZELXHNBEGL-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354082 SCANS=11055 50.452309 7453.248535 52.580669 7893.889648 53.590431 8333.399414 53.999401 7794.592773 55.018829 18769.40625 55.663132 7540.85498 56.050442 21223.636719 57.005501 8016.038574 61.011471 293770.8125 62.883942 8622.058594 69.087257 9385.756836 70.065971 24024.796875 70.289497 8772.234375 70.312477 10084.947266 71.982811 524513.75 86.010193 14023.474609 86.01545 493356.53125 86.019562 9689.219727 90.977188 1163506.375 92.552658 12154.378906 98.060471 1362703.625 99.044647 33486.125 108.898979 10233.661133 110.357353 10976.983398 116.070831 1250144.375 130.013474 10034.404297 144.065475 2316063.0 145.049744 21427.333984 158.063599 17768.251953 158.963974 60801.796875 159.047424 80570.9375 162.075928 1793199.0 170.08075 130960.382812 176.058533 15014.269531 176.073944 377361.1875 176.08609 9098.217773 198.962845 10024.861328 204.069427 15373.339844 207.956772 42027.433594 222.079224 1190519.0 222.126404 11879.776367 END IONS BEGIN IONS TITLE=CCMSLIB00016354083 PEPMASS=222.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCS)C(=O)O INCHI=InChI=1S/C8H15NO4S/c10-7(11)3-1-2-6(8(12)13)9-4-5-14/h6,9,14H,1-5H2,(H,10,11)(H,12,13) INCHIAUX=IUEYZELXHNBEGL-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354083 SCANS=11056 55.01878 6798.767578 56.050461 7859.561035 59.81321 5998.133301 61.008381 7626.73877 61.011509 133278.078125 61.014549 12159.330078 62.67067 5194.796875 67.06292 5901.861328 68.568001 5562.317383 70.065849 11719.016602 71.560226 6721.603516 73.011436 58221.46875 73.850304 5279.848633 75.026962 10606.692383 77.62706 5492.51123 80.930496 5996.716797 92.550179 12000.796875 92.555077 8671.759766 98.060493 604990.5625 99.044617 15145.203125 101.0355 9591.433594 101.042343 218150.3125 107.049599 6170.301758 116.070877 631256.0 127.513863 6423.273926 132.081223 8844.071289 133.101227 99016.28125 144.065536 1111254.625 145.049332 15569.833008 148.110184 6355.527344 158.063019 8352.03418 159.04747 30707.162109 162.075974 845641.6875 163.657776 6132.983887 168.886749 5822.412598 170.081223 47036.347656 176.073837 174305.140625 176.088272 13061.532227 188.092422 9687.050781 188.126923 6860.88623 197.370438 6215.313477 204.06839 8693.636719 222.062576 11321.861328 222.079315 540017.8125 222.110153 29970.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016354084 PEPMASS=266.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c11-7(12)3-1-2-5(8(13)14)10-6(4-17)9(15)16/h5-6,10,17H,1-4H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=PAJZKUFKEMULMU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354084 SCANS=11057 50.499641 16850.617188 55.018768 39131.769531 56.050289 25231.027344 58.99596 125517.382812 67.536636 17174.541016 69.046318 18935.855469 71.049637 23245.578125 74.582741 19073.787109 76.022049 31978.349609 76.903793 19479.998047 85.011009 27577.095703 86.990471 249915.8125 88.986183 24172.257812 92.547546 39118.285156 92.553459 77666.273438 94.065697 27109.419922 96.044327 27706.896484 97.028297 22934.695312 98.060493 1469608.25 98.066383 22903.367188 99.04451 109173.429688 100.039673 48175.691406 101.005829 65759.601562 103.021049 30916.632812 105.00071 348301.3125 111.025841 20748.242188 114.055 30740.035156 116.070862 1180928.5 116.07814 21570.804688 121.50338 19447.416016 122.026817 76346.585938 122.060226 35126.640625 125.631348 21299.003906 128.031906 29295.685547 128.052521 37612.847656 128.070358 23753.005859 131.01622 552334.5625 139.021133 43909.890625 140.070755 144569.046875 140.517532 21131.826172 142.049927 200534.34375 144.065445 1759971.875 144.074432 27607.119141 145.048859 63486.664062 154.032242 52781.160156 156.027161 205487.59375 156.047638 4557778.5 156.05722 104570.367188 156.074356 34310.855469 157.011566 24280.054688 160.042831 25271.519531 160.06041 96870.757812 162.075958 1546320.25 162.089813 55062.914062 168.06546 84706.40625 172.04155 24040.203125 174.039124 139877.109375 174.058395 303618.03125 174.074234 45691.0625 177.001587 24814.734375 178.131638 23556.033203 184.025787 37704.75 184.042099 183230.859375 186.07608 48077.003906 188.016815 104486.257812 196.060425 509908.65625 196.077133 41248.613281 200.03746 253835.296875 201.040894 43189.019531 202.033829 1540517.125 202.053375 3765595.0 202.092422 31483.160156 203.017365 50650.367188 203.036957 1198757.5 203.056564 39711.910156 214.070801 1099239.0 214.508133 24169.259766 218.047775 105619.71875 219.05011 27936.082031 220.044312 654158.5 220.06369 6482535.0 230.029083 67677.132812 230.050369 111472.601562 249.022842 35002.242188 266.070038 3156670.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354085 PEPMASS=288.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6S/c11-7(12)3-1-2-5(8(13)14)10-6(4-17)9(15)16/h5-6,10,17H,1-4H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=PAJZKUFKEMULMU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354085 SCANS=11058 73.562241 4073.317139 80.718224 4457.552734 92.093002 4614.208496 92.444237 4197.935547 92.553833 16134.780273 103.944557 4556.50293 144.00856 7365.122559 153.966263 4670.068848 164.068192 22127.773438 166.047363 142254.53125 166.071091 4300.614746 167.030945 14498.015625 175.38623 4744.375488 182.279068 4686.116211 184.041321 5568.624023 184.057938 141123.859375 242.044464 22987.351562 244.041809 15163.924805 270.04007 30505.642578 288.050903 975022.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354086 PEPMASS=385.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S2/c13-6(10(17)18)4-23-24-5-8(12(21)22)14-7(11(19)20)2-1-3-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7?,8?/m0/s1 INCHIAUX=ARMWRTHJBVBEGO-KKMMWDRVSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354086 SCANS=11059 58.597809 2149.456055 60.3507 2121.522217 67.202667 2256.107422 73.671898 1868.546997 74.024239 9683.986328 84.037903 2294.076904 84.90789 2036.681396 86.18589 2439.707031 92.54866 10758.017578 92.55529 7194.222656 92.868713 2061.095215 98.060654 2565.724854 110.323479 2310.790283 116.070892 2715.897217 120.011574 13392.043945 140.070328 3307.751465 142.086288 8105.210449 144.065216 5791.505859 146.026337 3670.658203 150.054764 3671.072021 151.983353 41592.050781 153.998184 2997.581787 154.03212 15613.924805 154.049255 2528.286377 158.027023 7569.475586 162.075592 19752.126953 168.065445 11555.1875 172.042618 14106.139648 172.059372 3852.577637 186.076172 27175.564453 196.059418 13368.0 200.037659 18157.806641 202.051697 5313.360352 205.651154 2614.662598 217.822586 2340.503174 218.047928 110948.492188 220.063141 3611.288818 232.081589 7510.620117 238.654617 2597.074463 242.84465 2264.081055 243.377258 2464.518066 246.042755 49358.039062 264.053375 95559.523438 264.082092 3869.4646 266.069305 13904.261719 339.06662 10718.751953 385.07309 48028.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016354087 PEPMASS=385.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S2/c13-6(10(17)18)4-23-24-5-8(12(21)22)14-7(11(19)20)2-1-3-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7?,8?/m0/s1 INCHIAUX=ARMWRTHJBVBEGO-KKMMWDRVSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354087 SCANS=11060 52.77779 2148.683594 54.579128 1947.059692 60.39426 1814.757568 63.478951 2118.13916 67.496902 2132.793213 71.543068 2388.776123 72.00885 2037.566284 74.024361 5327.485352 75.543694 2536.071533 92.554283 6089.218262 115.956787 2324.538086 120.011482 6970.206055 122.027023 2720.945068 144.065308 3845.232178 149.057129 2319.189453 151.983276 25503.320312 153.902603 2162.248047 154.032089 11234.152344 154.859222 2355.712891 158.02681 2957.276367 162.076126 15069.131836 168.065231 8340.790039 172.043396 4780.908203 183.200195 2609.695068 186.076279 19798.433594 196.060471 5159.814941 200.037918 11326.329102 202.052963 3568.452637 218.047897 46895.089844 219.923019 2619.938232 220.064301 3602.75 232.081482 7913.881836 246.042633 48706.597656 260.161072 2661.433105 264.053497 56515.339844 266.069061 8519.568359 339.067963 7155.154785 385.072113 34535.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016354088 PEPMASS=407.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CSSCC(NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S2/c13-6(10(17)18)4-23-24-5-8(12(21)22)14-7(11(19)20)2-1-3-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6-,7?,8?/m0/s1 INCHIAUX=ARMWRTHJBVBEGO-KKMMWDRVSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354088 SCANS=11061 52.394241 2006.844604 57.58337 2053.103516 61.716179 1924.017822 62.673061 2130.269043 62.962841 1964.683105 64.8433 2035.965942 65.051811 2677.810547 77.76989 2178.605469 92.55275 3563.780029 99.711273 2354.631592 105.644524 2521.5896 117.212997 2288.303223 141.992966 11753.095703 149.644028 2325.995605 156.275986 2204.446045 164.067581 3689.334717 166.047119 6581.424316 170.024597 5034.092773 175.981064 4778.746582 184.058136 12085.280273 212.569092 2664.393555 223.980591 2417.898438 262.462128 2665.931641 263.012146 16659.576172 286.035309 24686.501953 288.049805 5823.226562 320.022827 4401.478027 322.877258 3120.242676 339.143372 2811.983398 407.054718 120209.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016354089 PEPMASS=385.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S2/c13-6(10(17)18)4-23-24-5-8(12(21)22)14-7(11(19)20)2-1-3-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6?,7?,8-/m0/s1 INCHIAUX=ARMWRTHJBVBEGO-RRQHEKLDSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354089 SCANS=11062 58.597809 2149.456055 60.3507 2121.522217 67.202667 2256.107422 73.671898 1868.546997 74.024239 9683.986328 84.037903 2294.076904 84.90789 2036.681396 86.18589 2439.707031 92.54866 10758.017578 92.55529 7194.222656 92.868713 2061.095215 98.060654 2565.724854 110.323479 2310.790283 116.070892 2715.897217 120.011574 13392.043945 140.070328 3307.751465 142.086288 8105.210449 144.065216 5791.505859 146.026337 3670.658203 150.054764 3671.072021 151.983353 41592.050781 153.998184 2997.581787 154.03212 15613.924805 154.049255 2528.286377 158.027023 7569.475586 162.075592 19752.126953 168.065445 11555.1875 172.042618 14106.139648 172.059372 3852.577637 186.076172 27175.564453 196.059418 13368.0 200.037659 18157.806641 202.051697 5313.360352 205.651154 2614.662598 217.822586 2340.503174 218.047928 110948.492188 220.063141 3611.288818 232.081589 7510.620117 238.654617 2597.074463 242.84465 2264.081055 243.377258 2464.518066 246.042755 49358.039062 264.053375 95559.523438 264.082092 3869.4646 266.069305 13904.261719 339.06662 10718.751953 385.07309 48028.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016354090 PEPMASS=385.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S2/c13-6(10(17)18)4-23-24-5-8(12(21)22)14-7(11(19)20)2-1-3-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6?,7?,8-/m0/s1 INCHIAUX=ARMWRTHJBVBEGO-RRQHEKLDSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354090 SCANS=11063 52.77779 2148.683594 54.579128 1947.059692 60.39426 1814.757568 63.478951 2118.13916 67.496902 2132.793213 71.543068 2388.776123 72.00885 2037.566284 74.024361 5327.485352 75.543694 2536.071533 92.554283 6089.218262 115.956787 2324.538086 120.011482 6970.206055 122.027023 2720.945068 144.065308 3845.232178 149.057129 2319.189453 151.983276 25503.320312 153.902603 2162.248047 154.032089 11234.152344 154.859222 2355.712891 158.02681 2957.276367 162.076126 15069.131836 168.065231 8340.790039 172.043396 4780.908203 183.200195 2609.695068 186.076279 19798.433594 196.060471 5159.814941 200.037918 11326.329102 202.052963 3568.452637 218.047897 46895.089844 219.923019 2619.938232 220.064301 3602.75 232.081482 7913.881836 246.042633 48706.597656 260.161072 2661.433105 264.053497 56515.339844 266.069061 8519.568359 339.067963 7155.154785 385.072113 34535.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016354091 PEPMASS=407.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CSSC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O8S2/c13-6(10(17)18)4-23-24-5-8(12(21)22)14-7(11(19)20)2-1-3-9(15)16/h6-8,14H,1-5,13H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6?,7?,8-/m0/s1 INCHIAUX=ARMWRTHJBVBEGO-RRQHEKLDSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354091 SCANS=11064 52.394241 2006.844604 57.58337 2053.103516 61.716179 1924.017822 62.673061 2130.269043 62.962841 1964.683105 64.8433 2035.965942 65.051811 2677.810547 77.76989 2178.605469 92.55275 3563.780029 99.711273 2354.631592 105.644524 2521.5896 117.212997 2288.303223 141.992966 11753.095703 149.644028 2325.995605 156.275986 2204.446045 164.067581 3689.334717 166.047119 6581.424316 170.024597 5034.092773 175.981064 4778.746582 184.058136 12085.280273 212.569092 2664.393555 223.980591 2417.898438 262.462128 2665.931641 263.012146 16659.576172 286.035309 24686.501953 288.049805 5823.226562 320.022827 4401.478027 322.877258 3120.242676 339.143372 2811.983398 407.054718 120209.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016354092 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c10-5-2-6-11-7(9(14)15)3-1-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15) INCHIAUX=LPNPVCHBZDYJHL-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354092 SCANS=11065 56.05027 18142.003906 58.065941 64464.660156 59.061211 16712.847656 60.081619 33786.105469 62.297852 14411.500977 64.962517 15876.40332 67.055077 63017.226562 68.141693 17627.40625 73.076736 133116.421875 74.081032 19875.841797 74.084633 140720.96875 75.092422 95492.617188 79.785057 16890.927734 83.049652 32924.007812 85.065308 64300.894531 86.060631 93281.890625 90.665367 15828.146484 92.549156 36464.4375 92.554176 37248.902344 94.005623 16405.902344 96.039093 25610.228516 96.044891 301324.15625 100.039848 23910.398438 101.060387 35712.753906 109.101418 37292.109375 111.044273 37305.382812 113.071213 1701134.0 113.079323 43689.339844 114.055328 205499.0 114.97966 18112.480469 127.122849 21367.988281 129.054672 63193.859375 130.986389 18036.263672 131.081573 1209727.625 131.089218 15857.582031 131.092361 17658.089844 139.322708 19232.800781 142.050308 31537.111328 147.065552 34660.472656 155.081497 105726.492188 155.117676 208994.734375 159.076355 1816214.375 173.089874 16925.140625 173.097443 30162.306641 173.128403 5069914.5 177.086884 982186.25 192.072723 18567.318359 201.123337 150668.90625 219.133743 5248097.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354093 PEPMASS=219.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H18N2O4/c10-5-2-6-11-7(9(14)15)3-1-4-8(12)13/h7,11H,1-6,10H2,(H,12,13)(H,14,15) INCHIAUX=LPNPVCHBZDYJHL-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354093 SCANS=11066 51.293411 1512.28772 51.353291 1439.909668 51.526569 1583.346313 55.311131 1679.245972 56.452141 1605.41626 58.06604 17150.957031 58.645111 1516.384521 60.094749 1658.296021 61.733509 1735.096558 74.346313 1444.544434 74.904617 1631.832397 79.359283 1686.263184 92.550179 7948.95166 93.290077 1832.932007 97.978737 1766.932983 98.060242 5179.613281 112.075882 9015.532227 113.071136 19366.722656 128.070633 14632.329102 130.086197 65286.589844 132.080185 2969.867676 138.091293 3800.541992 155.081467 12621.34082 155.117874 3730.698242 156.065765 13177.744141 156.102036 29708.029297 159.063263 4010.125244 159.076309 69072.9375 173.093185 2094.397461 173.128448 20010.84375 174.07666 3996.482422 174.09082 3951.977539 178.1492 2712.554932 184.096695 244934.875 184.110413 4248.912109 189.134979 3424.053711 201.04071 2844.856445 201.123093 30263.318359 202.087921 2488.116455 202.107162 131059.125 219.133453 68887.039062 219.1689 4538.960449 END IONS BEGIN IONS TITLE=CCMSLIB00016354094 PEPMASS=347.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C14H26N4O6/c1-16-14(17-8-4-5-9(15)12(21)22)18(2)10(13(23)24)6-3-7-11(19)20/h9-10H,3-8,15H2,1-2H3,(H,16,17)(H,19,20)(H,21,22)(H,23,24)/t9-,10?/m0/s1 INCHIAUX=UPQUIWXRCJLZQG-RGURZIINSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354094 SCANS=11067 54.777901 13842.986328 55.73175 13092.092773 70.065948 163277.390625 71.060982 54007.207031 72.081573 32797.660156 86.797234 22097.080078 88.082458 29864.826172 88.087532 430883.15625 92.551559 66860.695312 98.060516 22176.578125 99.044472 16931.271484 110.096611 32325.796875 113.071327 107215.96875 114.103027 48356.183594 114.398872 17312.810547 115.11071 125365.546875 116.071083 120729.398438 128.069977 15578.40332 135.228073 15255.149414 141.102417 59067.425781 144.065887 91036.773438 146.807953 15897.21875 147.10054 17138.097656 153.102219 17649.623047 154.086395 55983.796875 158.128723 1650244.625 158.164719 18136.966797 159.160324 78247.382812 162.076736 29218.4375 168.101929 50144.191406 170.11731 264287.75 185.522491 18669.835938 186.124786 22882.222656 188.139481 20588.279297 195.112869 207829.875 196.096542 32476.175781 198.112579 50405.757812 202.142349 186431.515625 203.135376 12120.90625 203.150131 794380.25 203.169189 37485.871094 212.139771 42990.671875 213.123276 124911.359375 214.107193 1696817.625 216.122849 145476.484375 239.103043 97363.195312 241.118378 93193.085938 242.102219 93650.195312 256.128174 19219.240234 257.112396 107344.796875 257.196899 70571.3125 258.145294 22289.087891 259.127563 37679.625 260.112915 614774.6875 267.098083 46307.183594 269.476135 18004.185547 277.139587 23532.171875 302.134369 189542.8125 303.199432 27298.619141 329.182953 105098.375 347.081116 37965.777344 347.10376 36154.484375 347.192139 6268020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354095 PEPMASS=347.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C14H26N4O6/c1-15-14(16-2)17-8-4-6-10(13(23)24)18-9(12(21)22)5-3-7-11(19)20/h9-10,18H,3-8H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)(H2,15,16,17)/t9?,10-/m0/s1 INCHIAUX=RMBZQXIGBIWSOK-AXDSSHIGSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354095 SCANS=11068 54.777901 13842.986328 55.73175 13092.092773 70.065948 163277.390625 71.060982 54007.207031 72.081573 32797.660156 86.797234 22097.080078 88.082458 29864.826172 88.087532 430883.15625 92.551559 66860.695312 98.060516 22176.578125 99.044472 16931.271484 110.096611 32325.796875 113.071327 107215.96875 114.103027 48356.183594 114.398872 17312.810547 115.11071 125365.546875 116.071083 120729.398438 128.069977 15578.40332 135.228073 15255.149414 141.102417 59067.425781 144.065887 91036.773438 146.807953 15897.21875 147.10054 17138.097656 153.102219 17649.623047 154.086395 55983.796875 158.128723 1650244.625 158.164719 18136.966797 159.160324 78247.382812 162.076736 29218.4375 168.101929 50144.191406 170.11731 264287.75 185.522491 18669.835938 186.124786 22882.222656 188.139481 20588.279297 195.112869 207829.875 196.096542 32476.175781 198.112579 50405.757812 202.142349 186431.515625 203.135376 12120.90625 203.150131 794380.25 203.169189 37485.871094 212.139771 42990.671875 213.123276 124911.359375 214.107193 1696817.625 216.122849 145476.484375 239.103043 97363.195312 241.118378 93193.085938 242.102219 93650.195312 256.128174 19219.240234 257.112396 107344.796875 257.196899 70571.3125 258.145294 22289.087891 259.127563 37679.625 260.112915 614774.6875 267.098083 46307.183594 269.476135 18004.185547 277.139587 23532.171875 302.134369 189542.8125 303.199432 27298.619141 329.182953 105098.375 347.081116 37965.777344 347.10376 36154.484375 347.192139 6268020.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354096 PEPMASS=395.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N2O9S/c17-10(16-9(6-26)14(24)25)5-4-8(13(22)23)15-7(12(20)21)2-1-3-11(18)19/h7-9,15,26H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t7?,8-,9-/m0/s1 INCHIAUX=ZDLDRJHHLKQUCB-NPPUSCPJSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:3165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354096 SCANS=11069 51.702332 4799.79834 55.01899 6086.798828 58.99585 6062.837891 63.415539 5215.992676 69.969627 5543.783203 76.022133 12085.47168 84.045158 18271.558594 84.098686 5865.077148 85.02903 15154.0 85.825867 6367.203125 86.99012 16703.658203 92.551857 10925.977539 97.45047 6098.803223 98.060539 89895.671875 102.055321 12531.205078 105.000679 28704.232422 115.373352 6810.567383 116.070793 27717.863281 122.027283 104158.453125 122.060127 93065.273438 130.049942 209767.984375 136.075668 108829.851562 142.021103 14625.232422 142.032166 273879.625 144.065399 95560.882812 162.076019 180907.765625 162.089752 7550.17041 164.070496 216437.828125 168.06546 465238.96875 170.027023 23713.669922 172.042679 14585.760742 182.081146 1111490.625 188.037567 466672.53125 200.091919 27355.720703 206.048721 11179.110352 206.985031 8955.762695 210.076035 655533.125 216.03241 43486.777344 228.069183 15228.731445 228.086441 782643.8125 234.042892 824275.875 246.096283 39753.589844 256.08136 88305.59375 274.091705 38188.488281 303.10202 17081.599609 313.086578 15435.010742 331.095551 20739.376953 349.071869 6876.381836 349.106018 501545.375 359.091583 10360.064453 369.304779 7167.203125 370.438354 7071.287598 395.111694 676768.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354097 PEPMASS=395.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N2O9S/c17-10(16-9(6-26)14(24)25)5-4-8(13(22)23)15-7(12(20)21)2-1-3-11(18)19/h7-9,15,26H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t7?,8-,9-/m0/s1 INCHIAUX=ZDLDRJHHLKQUCB-NPPUSCPJSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:3091 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354097 SCANS=11070 52.6991 6120.809082 61.391479 6546.467773 69.597061 6918.356445 76.022133 16765.59375 84.045021 14678.070312 86.990547 14944.045898 92.550987 11488.618164 98.060509 81447.984375 102.055023 10849.925781 105.000641 32431.617188 116.070793 35998.578125 117.105583 7616.786621 121.88327 7877.311035 122.027252 140401.421875 122.060371 85797.171875 130.049881 202333.65625 136.0755 114533.203125 142.021225 11596.685547 142.03212 218056.6875 144.065369 97737.6875 162.075867 159011.671875 164.070541 221175.9375 168.065414 535373.0625 170.026489 12429.016602 175.990829 8952.731445 182.081085 1207765.75 188.037506 489478.375 193.738892 10350.773438 200.091568 35444.753906 210.076004 733251.4375 216.032166 37842.726562 221.716476 7422.404297 228.086411 1039484.8125 234.042831 840647.8125 243.049927 8556.003906 246.097321 28042.283203 256.081482 64879.03125 262.022552 10575.177734 274.09082 46281.9375 292.102844 13825.146484 303.101257 14579.124023 331.094604 12951.313477 349.10611 535508.5625 364.266968 8607.132812 377.099976 17923.693359 395.111725 721931.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354098 PEPMASS=417.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N2O9S/c17-10(16-9(6-26)14(24)25)5-4-8(13(22)23)15-7(12(20)21)2-1-3-11(18)19/h7-9,15,26H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t7?,8-,9-/m0/s1 INCHIAUX=ZDLDRJHHLKQUCB-NPPUSCPJSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:3036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354098 SCANS=11071 56.910488 1949.020142 92.550491 4048.275879 105.105759 2485.328125 144.009262 5257.763184 152.031677 10072.277344 206.0793 3869.922363 250.068863 7066.898438 255.039612 3506.882812 256.024567 5801.782227 273.050964 12533.149414 296.073975 82340.78125 303.902466 2774.284668 314.083282 4839.081055 316.127289 2271.139648 358.852203 2540.629395 399.079651 4907.848145 417.093414 96872.484375 417.149902 4095.755371 END IONS BEGIN IONS TITLE=CCMSLIB00016354099 PEPMASS=417.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H22N2O9S/c17-10(16-9(6-26)14(24)25)5-4-8(13(22)23)15-7(12(20)21)2-1-3-11(18)19/h7-9,15,26H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t7?,8-,9-/m0/s1 INCHIAUX=ZDLDRJHHLKQUCB-NPPUSCPJSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:3111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354099 SCANS=11072 50.101391 2005.822144 52.119629 2001.726685 65.053528 2393.87207 71.77755 2523.847412 92.552544 3985.063232 110.13147 2240.365234 115.985474 2361.449219 140.068054 2907.499268 144.008728 12143.243164 149.547089 2499.177979 152.031769 14291.958008 205.385391 2554.39502 206.078445 8747.675781 224.08876 3638.443359 228.031815 6231.366211 242.432327 2458.38501 250.067993 17625.201172 255.041412 6201.039062 256.024048 15717.541992 268.077606 3579.500977 273.051239 21890.607422 278.063568 4286.394043 296.073853 184964.140625 305.927979 2688.652344 314.083771 7675.248535 391.508179 2532.318848 399.081726 9319.011719 417.093536 243950.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016354100 PEPMASS=452.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H25N3O10S/c20-11(19-10(7-30)14(25)17-6-13(23)24)5-4-9(16(28)29)18-8(15(26)27)2-1-3-12(21)22/h8-10,18,30H,1-7H2,(H,17,25)(H,19,20)(H,21,22)(H,23,24)(H,26,27)(H,28,29) INCHIAUX=XMBBRSQIYYGXCD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354100 SCANS=11073 71.368553 2320.348877 73.890633 2353.683594 76.022232 22517.673828 78.660202 2807.281494 84.045601 2403.083984 89.517319 2595.790039 92.550117 3763.676758 100.967613 2321.514404 116.017067 13852.629883 122.060226 4049.80957 130.050186 7276.789551 136.075989 5707.848633 141.063202 2846.935059 142.032013 55307.695312 144.011505 10458.712891 144.065353 6119.334961 147.588654 3213.991455 162.021713 54553.785156 162.075867 14524.410156 164.071152 11163.724609 168.065552 50486.03125 170.026901 40925.941406 179.048294 70306.1875 182.0811 83680.476562 182.097061 4753.487793 188.037125 5316.030273 197.456512 2496.774902 199.054382 5539.694336 202.053299 3639.51001 210.076096 65403.179688 216.034149 4232.510254 227.049423 8762.262695 228.086411 93493.78125 245.058777 57180.011719 256.08136 22338.238281 273.054169 9798.902344 274.091644 26054.314453 291.064301 40425.195312 299.121826 2572.720459 303.102386 2955.534424 331.096313 8628.456055 344.604462 2829.72583 349.108551 3266.296875 377.101166 37410.890625 406.126831 14909.722656 452.13382 50894.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016354101 PEPMASS=452.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H25N3O10S/c20-11(19-10(7-30)14(25)17-6-13(23)24)5-4-9(16(28)29)18-8(15(26)27)2-1-3-12(21)22/h8-10,18,30H,1-7H2,(H,17,25)(H,19,20)(H,21,22)(H,23,24)(H,26,27)(H,28,29) INCHIAUX=XMBBRSQIYYGXCD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354101 SCANS=11074 50.236649 5091.410645 55.151649 2639.73999 58.995819 4532.957031 76.022247 53331.691406 76.039703 3967.440186 76.679153 2585.269775 90.853302 3071.844727 92.547272 5687.461914 92.55349 20545.136719 98.060669 6760.632812 108.798576 2687.899414 116.016609 22487.703125 122.059822 8702.202148 122.834084 2581.072998 130.050034 18544.335938 136.075653 13920.514648 139.003754 2829.226074 142.03212 131425.5 144.011337 27166.828125 144.065414 13952.714844 162.021835 108771.90625 162.076111 30561.806641 164.070282 24767.498047 166.087997 2841.629639 168.065353 106546.15625 168.079681 5280.012207 170.026917 88194.171875 172.042267 4695.236328 179.048401 139334.875 181.122742 2561.567627 182.08107 144968.375 188.037369 13096.977539 199.05336 24221.257812 200.091904 4405.544434 210.076035 122955.375 216.032913 5743.632812 227.047577 13310.678711 228.069244 3269.584717 228.086395 187676.15625 238.072586 3390.203613 245.058807 113739.75 246.097641 5897.145508 255.097046 3274.129395 256.081177 39085.644531 273.053192 19780.15625 274.091827 46084.75 279.843933 2669.363281 291.06427 95694.125 303.101318 7430.744141 313.083923 3182.802002 331.093689 18573.560547 341.079437 4983.849609 359.091248 6377.572754 377.101013 77027.71875 388.114716 3007.663086 406.128479 33272.339844 434.122437 5227.666504 452.132751 97918.5 452.197357 3488.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016354102 PEPMASS=474.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H25N3O10S/c20-11(19-10(7-30)14(25)17-6-13(23)24)5-4-9(16(28)29)18-8(15(26)27)2-1-3-12(21)22/h8-10,18,30H,1-7H2,(H,17,25)(H,19,20)(H,21,22)(H,23,24)(H,26,27)(H,28,29) INCHIAUX=XMBBRSQIYYGXCD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354102 SCANS=11075 50.930241 2029.940308 52.679279 7919.887207 53.18808 2093.501221 57.238892 2136.761719 92.553864 2654.687744 201.030228 20852.914062 205.542557 3009.047852 219.92926 2661.875977 250.06871 8856.535156 254.893997 2893.251709 256.025208 6839.456055 267.041504 7438.261719 285.052307 21638.888672 296.07373 35160.203125 312.060883 6250.587891 313.045868 28299.302734 330.072113 55774.191406 384.12149 6109.11377 417.092651 3381.084229 438.095734 3189.33374 456.105164 6630.303711 474.114624 176797.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354103 PEPMASS=474.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H25N3O10S/c20-11(19-10(7-30)14(25)17-6-13(23)24)5-4-9(16(28)29)18-8(15(26)27)2-1-3-12(21)22/h8-10,18,30H,1-7H2,(H,17,25)(H,19,20)(H,21,22)(H,23,24)(H,26,27)(H,28,29) INCHIAUX=XMBBRSQIYYGXCD-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354103 SCANS=11076 52.676682 5025.827637 52.67931 19507.076172 66.030586 2249.333008 73.831673 2318.852539 90.862328 2764.458984 92.246933 3016.108887 92.550102 8724.219727 92.555321 3075.453857 121.244926 2376.053711 124.261414 2639.967285 134.384048 3006.769287 152.031921 5481.700684 201.030396 39492.3125 205.058563 5660.28418 206.078888 5010.855957 209.053391 7067.841797 210.019318 4277.644531 228.029953 3728.998291 242.03421 3421.10498 250.069183 11893.507812 251.067688 2963.946777 256.024994 8510.668945 267.04071 10415.594727 278.065826 5954.215332 279.057739 5671.398926 285.051056 48638.125 296.073608 65834.796875 312.062012 10942.953125 313.045715 51411.25 330.072754 101457.242188 366.108154 3632.509766 384.120209 10391.014648 386.115692 2874.917725 399.081421 6478.681641 410.098999 5754.958008 412.111908 4825.233887 417.093994 11450.930664 428.108398 4015.788574 440.131592 4393.967285 456.102936 17380.400391 474.114929 374504.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354104 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c12-8(13)3-1-2-6(9(14)15)11-7(4-5-18)10(16)17/h6-7,11,18H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=DTBMAKKFUBCKLF-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354104 SCANS=11077 54.642399 2303.328369 58.995708 4390.666016 63.01926 2266.833252 66.7938 2365.858887 69.310127 2352.529297 72.081192 8259.061523 75.026657 8992.363281 77.022781 26363.75 86.990608 20581.273438 90.037407 4692.14209 92.551262 3331.442139 98.054512 4718.066895 98.060478 66225.171875 99.044289 7389.92334 105.070236 42543.144531 106.068649 6224.593262 106.588173 2651.454834 107.07225 5205.471191 108.048172 37750.3125 108.064598 47471.636719 111.026253 3101.433838 113.107491 9458.71875 114.091637 81200.992188 116.070824 56914.933594 119.016327 23388.298828 122.096573 34953.777344 131.016037 26917.056641 131.110168 2090.82959 131.117905 84025.132812 133.101181 378750.90625 134.104294 3297.246094 136.042938 4367.301758 139.021713 2949.736816 144.065536 69335.90625 144.076355 5718.632324 145.048935 2952.815186 146.081772 5243.444336 155.118256 8259.521484 156.028717 4239.791504 156.034515 6090.83252 156.038483 2821.097656 156.047653 195163.078125 158.08136 7521.647949 159.113144 29323.509766 162.075912 61623.242188 173.106583 4453.143066 173.115005 4625.03418 173.128403 285176.09375 174.058472 16224.137695 175.134552 3722.269531 176.091797 4449.751465 180.535019 2946.685059 184.042725 19371.402344 187.14473 8118.117676 195.096237 2950.258789 196.061447 3542.86084 202.034103 2370.507812 202.053024 90945.835938 202.072006 3579.947021 203.037384 6576.744141 216.051514 3598.846924 216.069046 16889.539062 216.186966 2771.857422 217.052841 73530.125 220.063675 124051.304688 223.105972 3890.424561 228.087173 14087.583984 230.049301 10494.564453 234.060654 13134.886719 234.079651 217633.71875 241.115799 23076.585938 251.118469 5469.445801 254.984848 2703.119629 280.0867 124070.664062 280.116913 5139.433594 280.19043 31457.007812 280.275177 4590.873047 282.391296 2729.089355 END IONS BEGIN IONS TITLE=CCMSLIB00016354105 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c12-8(13)3-1-2-6(9(14)15)11-7(4-5-18)10(16)17/h6-7,11,18H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=DTBMAKKFUBCKLF-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354105 SCANS=11078 51.462021 1664.792603 53.836578 1716.318726 58.99575 2720.825439 71.439003 1796.199097 75.027069 2128.856934 76.022003 2136.343018 82.632187 2156.456055 86.990387 4139.38623 88.067253 2185.343262 92.551041 4685.335938 98.06044 17485.095703 99.044342 2291.905029 105.070518 3181.459473 110.300774 2122.257812 110.782043 2062.806152 116.070923 18173.892578 119.016159 6289.488281 131.016144 6002.593262 133.101089 44531.765625 138.426071 2015.682983 144.065338 12612.755859 156.047562 63854.15625 158.081329 12121.90625 162.075546 11448.773438 173.12796 10331.973633 174.04068 10242.137695 174.0578 6113.936523 176.091537 8904.611328 184.042801 4802.769043 200.093674 2005.637451 202.053131 16667.666016 203.036667 11660.267578 216.049561 3015.654541 216.068588 21504.388672 216.195312 2333.762207 217.052948 10383.911133 220.042419 2854.105225 220.06369 47194.800781 228.086258 6543.137695 228.920471 2305.877686 234.061234 110224.796875 234.0802 42633.359375 241.115738 7193.854492 244.062454 2804.918457 268.805145 2164.891846 280.062988 86077.703125 280.133636 3596.866455 280.16272 37915.84375 280.192841 4914.183105 END IONS BEGIN IONS TITLE=CCMSLIB00016354106 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c12-8(13)3-1-2-6(9(14)15)11-7(4-5-18)10(16)17/h6-7,11,18H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=DTBMAKKFUBCKLF-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354106 SCANS=11079 55.486969 1619.318237 58.9958 3882.715332 65.021103 1649.998779 71.266258 2061.545166 75.02681 5295.899902 86.990379 10714.118164 87.044342 2331.286377 90.03772 3173.942383 92.053253 2831.260254 92.552383 3047.551514 97.076561 4658.992188 98.060547 31711.583984 99.044418 2282.406738 105.070351 11861.217773 108.047997 3912.75708 108.064438 3109.759033 114.09169 18172.373047 116.070877 27483.228516 119.016571 13056.289062 119.094917 2030.880615 122.096527 4280.132812 131.01619 13852.208984 131.117935 19514.208984 133.101181 113555.601562 134.104752 2898.213379 141.881058 2173.423584 144.065704 33331.207031 145.133179 2523.002197 156.028809 2756.775146 156.047592 120621.539062 158.085251 10989.958984 159.112549 6949.724121 160.808029 2248.579102 162.075958 33319.214844 173.12822 58057.433594 174.058167 8851.683594 180.139526 1877.960205 184.042282 8231.880859 187.143341 5086.02002 188.955338 2172.471436 202.035187 4233.547363 202.052994 38076.941406 208.355865 2407.152832 216.068024 3870.223145 217.052673 47473.90625 220.063614 54375.246094 230.047852 6438.799805 230.606781 2133.637695 234.061432 3514.148193 234.079163 143531.328125 234.113586 3540.88623 262.217377 3402.135498 280.085236 57327.460938 280.116699 1595.674072 280.189545 7278.887695 280.225128 2771.552002 280.274384 7463.606445 END IONS BEGIN IONS TITLE=CCMSLIB00016354107 PEPMASS=280.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c12-8(13)3-1-2-6(9(14)15)11-7(4-5-18)10(16)17/h6-7,11,18H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=DTBMAKKFUBCKLF-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:862 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354107 SCANS=11080 54.218849 1581.365723 55.606781 1723.74707 57.113091 1597.165283 69.033546 1657.133789 74.084267 1665.723999 75.026802 2285.970947 92.549301 2913.276611 92.554626 1800.178223 98.060501 14961.210938 104.443489 2188.822021 105.000809 2557.824463 105.070068 3043.945557 116.070793 14064.754883 116.875816 1944.162964 124.635849 2047.105469 131.015854 7278.48584 133.101135 68875.210938 144.065491 5301.072266 156.047623 63152.699219 158.081192 16993.125 162.076157 5342.72168 168.06778 2142.699219 174.058304 5526.979004 176.091293 9081.214844 202.035278 3794.733398 202.053391 7912.046387 203.037674 12770.509766 214.069809 6532.730469 216.048599 3739.789795 216.06871 30133.492188 217.053314 3525.163086 220.063629 45447.46875 228.086929 6318.740234 234.058243 2462.024414 234.079163 37090.921875 280.085632 40227.351562 280.16272 9257.751953 280.190277 4263.705566 END IONS BEGIN IONS TITLE=CCMSLIB00016354108 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c12-8(13)3-1-2-6(9(14)15)11-7(4-5-18)10(16)17/h6-7,11,18H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=DTBMAKKFUBCKLF-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354108 SCANS=11081 53.963051 176277.515625 54.15519 214108.53125 55.01899 233567.03125 56.05024 511273.5625 58.519279 235586.703125 64.681587 216692.4375 73.011253 1105550.0 83.47702 236717.234375 90.037628 1145820.375 92.549896 595349.6875 92.555183 272028.78125 98.060471 3163382.0 99.044373 1059057.25 100.039711 291987.15625 108.080833 307567.90625 116.070763 1520908.375 117.036957 636036.375 118.032204 284430.5625 124.075867 1823712.875 125.042 364560.625 127.02253 229185.84375 128.070587 293528.625 136.042664 869950.0 136.075531 3000107.0 137.059586 603706.9375 142.085907 426301.65625 144.06543 4881551.0 145.032211 255116.546875 153.036636 1605921.25 154.086365 1689338.0 162.075928 1010849.5 170.063263 24290308.0 170.076233 410696.0625 170.078934 511497.5625 171.047546 5255338.5 174.058182 522372.84375 178.057632 215949.703125 182.08107 25121392.0 188.073761 4768155.5 198.058136 1312365.5 200.09166 5104597.0 216.068619 7974371.5 217.052551 670028.0 228.086411 1952195.0 234.079178 70595336.0 236.382416 211377.21875 244.063812 1654408.0 262.073883 479303.625 280.084686 25559970.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354109 PEPMASS=302.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c12-8(13)3-1-2-6(9(14)15)11-7(4-5-18)10(16)17/h6-7,11,18H,1-5H2,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=DTBMAKKFUBCKLF-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354109 SCANS=11082 54.852131 8847.223633 68.539703 9165.168945 82.650337 10566.59082 92.548813 22824.960938 92.55481 16753.964844 108.722038 9689.125977 153.193588 8825.9375 156.00885 13333.123047 158.024292 30082.357422 166.047409 82454.4375 167.031876 21942.269531 177.93988 9508.603516 178.083969 33872.605469 184.057861 102670.789062 222.074051 38853.792969 232.705826 12909.290039 256.061249 101598.875 266.045715 32695.945312 284.055847 147656.203125 302.066498 2327816.0 305.883087 10574.123047 END IONS BEGIN IONS TITLE=CCMSLIB00016354110 PEPMASS=367.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O8S/c14-7(11(18)19)4-5-24-6-9(13(22)23)15-8(12(20)21)2-1-3-10(16)17/h7-9,15H,1-6,14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8?,9+/m0/s1 INCHIAUX=UFHMDAWISPKUFL-UBGVJBJISA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354110 SCANS=11083 58.357151 2051.879395 66.158051 2125.453857 81.577103 2099.687256 82.892151 2065.78833 83.780167 1947.883179 88.022087 35533.925781 92.549141 6119.098633 98.060677 2700.796631 134.016647 5707.493652 134.027039 176993.015625 136.075272 2968.718262 139.56044 2162.238281 142.086426 3538.070801 144.065399 2511.500977 154.08577 6882.918945 160.042374 4664.805176 162.076202 8871.224609 165.347 2553.168457 170.081039 2798.005615 172.042648 3215.031494 182.080978 15521.404297 186.076096 7309.456543 188.074646 5380.47998 188.09166 7774.509277 196.061478 3564.342285 200.091599 58740.59375 228.086563 8033.997559 232.06337 79711.390625 236.252579 2567.164795 260.059082 4231.559082 266.068268 4578.254883 278.068726 35574.203125 280.08844 2498.061523 312.570068 2405.889648 321.111359 18932.056641 367.116119 62139.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016354111 PEPMASS=367.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O8S/c14-7(11(18)19)4-5-24-6-9(13(22)23)15-8(12(20)21)2-1-3-10(16)17/h7-9,15H,1-6,14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8?,9+/m0/s1 INCHIAUX=UFHMDAWISPKUFL-UBGVJBJISA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354111 SCANS=11084 56.050369 3171.215332 59.414959 2141.452148 60.20182 2149.240479 62.37767 2176.807373 87.178848 2242.499512 88.022148 161010.796875 88.026413 1680.332031 89.071632 2412.348145 92.549156 3424.97876 92.554817 5716.191895 98.060562 8417.555664 116.070511 4690.716797 124.075539 4823.615234 134.006104 3851.722412 134.027039 753401.1875 140.07048 4397.071289 142.08577 16351.126953 144.065689 7602.45459 150.055695 2590.171387 160.04248 4890.819336 162.076035 51437.777344 168.06485 12606.259766 170.081329 4435.522461 182.519882 2835.083984 186.076111 23660.992188 188.091537 35761.304688 196.060806 13492.491211 200.09314 3407.5625 214.07132 22717.978516 220.064529 4017.302979 223.947403 2555.40332 232.081757 5926.391602 266.068542 20560.591797 321.110931 19785.212891 349.106415 5115.501953 367.116516 137720.640625 367.151367 2562.935547 367.164551 3057.862061 END IONS BEGIN IONS TITLE=CCMSLIB00016354112 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCSC[C@@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O8S/c14-7(11(18)19)4-5-24-6-9(13(22)23)15-8(12(20)21)2-1-3-10(16)17/h7-9,15H,1-6,14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8?,9+/m0/s1 INCHIAUX=UFHMDAWISPKUFL-UBGVJBJISA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354112 SCANS=11085 58.46851 2331.326904 71.639229 2156.411377 92.554398 5980.137207 127.390732 2382.246094 134.370056 2182.24292 140.63237 2383.719971 148.022003 2202.699951 156.008682 12605.151367 182.024918 3526.673584 182.06221 2320.081299 200.035675 2763.76123 225.042923 2581.430176 245.056549 6949.541016 300.05127 24287.146484 333.976898 2672.240967 337.759766 2548.696045 341.058289 2340.302002 344.077606 4873.367676 348.684967 2686.950684 376.179474 2617.600342 389.061768 1310.223999 389.097992 61382.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016354113 PEPMASS=367.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O8S/c14-7(11(18)19)6-24-5-4-9(13(22)23)15-8(12(20)21)2-1-3-10(16)17/h7-9,15H,1-6,14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8?,9+/m1/s1 INCHIAUX=YZOSCHAKMOWCFF-NBXIYJJMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354113 SCANS=11086 58.357151 2051.879395 66.158051 2125.453857 81.577103 2099.687256 82.892151 2065.78833 83.780167 1947.883179 88.022087 35533.925781 92.549141 6119.098633 98.060677 2700.796631 134.016647 5707.493652 134.027039 176993.015625 136.075272 2968.718262 139.56044 2162.238281 142.086426 3538.070801 144.065399 2511.500977 154.08577 6882.918945 160.042374 4664.805176 162.076202 8871.224609 165.347 2553.168457 170.081039 2798.005615 172.042648 3215.031494 182.080978 15521.404297 186.076096 7309.456543 188.074646 5380.47998 188.09166 7774.509277 196.061478 3564.342285 200.091599 58740.59375 228.086563 8033.997559 232.06337 79711.390625 236.252579 2567.164795 260.059082 4231.559082 266.068268 4578.254883 278.068726 35574.203125 280.08844 2498.061523 312.570068 2405.889648 321.111359 18932.056641 367.116119 62139.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016354114 PEPMASS=367.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O8S/c14-7(11(18)19)6-24-5-4-9(13(22)23)15-8(12(20)21)2-1-3-10(16)17/h7-9,15H,1-6,14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8?,9+/m1/s1 INCHIAUX=YZOSCHAKMOWCFF-NBXIYJJMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354114 SCANS=11087 56.050369 3171.215332 59.414959 2141.452148 60.20182 2149.240479 62.37767 2176.807373 87.178848 2242.499512 88.022148 161010.796875 88.026413 1680.332031 89.071632 2412.348145 92.549156 3424.97876 92.554817 5716.191895 98.060562 8417.555664 116.070511 4690.716797 124.075539 4823.615234 134.006104 3851.722412 134.027039 753401.1875 140.07048 4397.071289 142.08577 16351.126953 144.065689 7602.45459 150.055695 2590.171387 160.04248 4890.819336 162.076035 51437.777344 168.06485 12606.259766 170.081329 4435.522461 182.519882 2835.083984 186.076111 23660.992188 188.091537 35761.304688 196.060806 13492.491211 200.09314 3407.5625 214.07132 22717.978516 220.064529 4017.302979 223.947403 2555.40332 232.081757 5926.391602 266.068542 20560.591797 321.110931 19785.212891 349.106415 5115.501953 367.116516 137720.640625 367.151367 2562.935547 367.164551 3057.862061 END IONS BEGIN IONS TITLE=CCMSLIB00016354115 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@H](CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O8S/c14-7(11(18)19)6-24-5-4-9(13(22)23)15-8(12(20)21)2-1-3-10(16)17/h7-9,15H,1-6,14H2,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t7-,8?,9+/m1/s1 INCHIAUX=YZOSCHAKMOWCFF-NBXIYJJMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354115 SCANS=11088 58.46851 2331.326904 71.639229 2156.411377 92.554398 5980.137207 127.390732 2382.246094 134.370056 2182.24292 140.63237 2383.719971 148.022003 2202.699951 156.008682 12605.151367 182.024918 3526.673584 182.06221 2320.081299 200.035675 2763.76123 225.042923 2581.430176 245.056549 6949.541016 300.05127 24287.146484 333.976898 2672.240967 337.759766 2548.696045 341.058289 2340.302002 344.077606 4873.367676 348.684967 2686.950684 376.179474 2617.600342 389.061768 1310.223999 389.097992 61382.636719 END IONS BEGIN IONS TITLE=CCMSLIB00016354116 PEPMASS=270.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-15(6-5-9-7-13-8-14-9)10(12(18)19)3-2-4-11(16)17/h7-8,10H,2-6H2,1H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=IBLXHPSEHLKSMN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354116 SCANS=11089 52.45047 4538.085938 52.877369 4542.03125 63.032982 5731.648438 67.38855 5137.436523 68.0504 6051.640137 90.977211 14539.871094 92.549088 10056.349609 97.076431 88986.484375 98.060516 7728.371582 101.793663 5939.97998 102.406448 6713.441895 109.076332 825866.25 122.411537 5502.898438 126.102463 42395.972656 128.070648 15671.238281 134.018539 29242.011719 136.176788 5726.250488 142.820221 5957.374023 149.928909 5227.48584 152.1185 11857.147461 161.070129 9714.606445 164.117706 39221.9375 181.876694 6370.636719 189.012863 10741.654297 206.128632 1011457.9375 224.139069 936764.0 229.005463 20665.052734 252.079315 14847.520508 252.133957 2262022.25 252.175095 10369.864258 252.188736 20030.283203 270.14444 451725.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016354117 PEPMASS=270.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-15(6-5-9-7-13-8-14-9)10(12(18)19)3-2-4-11(16)17/h7-8,10H,2-6H2,1H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=IBLXHPSEHLKSMN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354117 SCANS=11090 56.849339 3209.674072 61.108601 2480.423828 64.039047 3509.715576 68.050308 3779.674561 79.784233 2805.881592 92.547958 5346.697754 92.554283 10737.867188 97.076462 63859.539062 109.076347 529090.125 126.102654 30869.505859 128.070679 7505.081055 136.04248 5850.199707 152.117828 6201.990234 158.315292 3369.044189 161.070618 4951.067383 164.118546 19191.513672 174.075867 3728.266357 187.773956 3782.317383 189.012711 4582.200684 189.10228 4451.197754 206.128662 697351.5 207.024368 4159.805664 224.13913 582346.6875 229.005844 17418.140625 252.134003 1497993.625 270.144623 321076.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016354118 PEPMASS=270.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-15(6-5-9-7-13-8-14-9)10(12(18)19)3-2-4-11(16)17/h7-8,10H,2-6H2,1H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=IBLXHPSEHLKSMN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354118 SCANS=11091 54.112579 2953.823975 60.92527 3354.099854 63.03278 4058.549072 68.050346 7141.263672 90.037956 4386.192871 90.240387 3338.04126 90.977226 14992.139648 92.554466 11433.966797 97.076523 77241.59375 104.00869 8230.823242 104.992706 146710.453125 109.07637 630182.0 110.060783 4209.258789 112.037148 7032.915527 116.646683 4303.284668 116.992691 8234.086914 120.499527 4081.191162 126.102463 38712.789062 128.070938 9818.458984 135.002563 6162.805664 135.030457 5018.399414 136.043228 10283.488281 143.031738 29258.75 146.019073 5532.433105 150.650543 3908.356934 152.118103 8301.841797 161.07106 7155.266602 164.118164 33918.4375 165.013443 85960.265625 165.026291 7952.928223 189.013367 16204.6875 197.307037 4213.438965 202.068451 158482.15625 206.040756 7410.677246 206.128708 744853.6875 224.051239 21344.378906 224.13916 660086.875 229.00592 73580.0 252.079819 11242.223633 252.134033 1531343.375 252.175507 4962.248047 252.188873 13534.21875 270.144562 314652.75 270.267365 4743.836914 END IONS BEGIN IONS TITLE=CCMSLIB00016354119 PEPMASS=292.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H19N3O4/c1-15(6-5-9-7-13-8-14-9)10(12(18)19)3-2-4-11(16)17/h7-8,10H,2-6H2,1H3,(H,13,14)(H,16,17)(H,18,19) INCHIAUX=IBLXHPSEHLKSMN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354119 SCANS=11092 63.158482 2118.070557 92.548691 5812.527344 92.554771 4262.01416 109.076424 3303.063477 113.212402 2473.95752 139.036118 3452.247803 148.074234 2825.629639 148.084366 229408.71875 151.120056 2920.37793 156.014816 7094.009766 166.247681 2806.787354 170.365891 2728.058105 174.100433 7331.553711 196.05838 3383.730713 230.126297 27664.328125 246.120972 82249.757812 248.137222 6923.236328 271.523224 2542.927246 274.115784 345688.3125 292.126251 709425.1875 292.193573 4247.264648 END IONS BEGIN IONS TITLE=CCMSLIB00016354120 PEPMASS=314.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H19N3O6/c1-16-7-14-6-8(16)5-10(13(21)22)15-9(12(19)20)3-2-4-11(17)18/h6-7,9-10,15H,2-5H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t9?,10-/m0/s1 INCHIAUX=WCZREPWNTSUENT-AXDSSHIGSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354120 SCANS=11093 50.285488 34192.390625 51.343929 34705.113281 78.532707 52473.238281 92.55069 132988.5 95.060913 110691.867188 96.068733 2324543.5 96.073853 47482.882812 97.070236 75905.375 97.076538 1888820.75 104.283951 43917.890625 109.076378 1863518.5 109.08255 44432.339844 109.083946 74555.242188 110.071709 566771.5 124.087082 5278583.5 125.062752 66279.132812 125.071129 505628.0625 125.094917 2278226.25 126.102676 706369.125 128.070618 298897.8125 135.055115 44830.273438 141.065674 71441.125 153.065857 1221815.0 153.078186 80962.789062 154.04921 139643.828125 155.081558 186296.515625 169.084396 316854.84375 170.092163 509966.15625 172.060501 211786.015625 174.077301 68251.3125 181.180389 43374.207031 206.128555 85829.6875 217.854828 51650.789062 224.139038 607079.25 235.64064 45490.871094 252.134872 461240.875 268.1297 84450.382812 270.144684 573093.75 294.103577 49919.109375 296.12384 169416.359375 314.059174 91769.265625 314.134338 15596008.0 329.008911 44980.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016354121 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-15-6-5-10-7(9(13)14)3-2-4-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=OSKUSAYLOVWGDE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354121 SCANS=11094 53.181339 1637.988892 53.887562 1844.18689 54.88327 1772.580566 55.018959 2308.488037 56.050369 8645.347656 61.01152 48805.636719 73.011047 2267.278564 75.027031 16790.052734 79.006508 2050.137207 83.501358 2415.26709 92.551407 4599.644531 98.060478 216574.4375 101.042297 4712.599609 113.060127 2987.705078 116.053497 3806.664551 117.355232 1899.637451 119.74926 2216.435791 130.086273 640012.125 130.106293 3487.924316 139.773132 2236.374268 142.050217 5412.633301 144.065475 286347.09375 145.031647 15330.688477 146.063416 2750.666748 147.672058 2160.108398 158.063354 6864.95459 158.081146 6754.17041 159.06514 45536.800781 159.113693 2461.843262 167.539612 2269.977539 170.081039 30064.15625 173.062912 76834.398438 174.075912 7625.838867 176.078751 7449.370605 176.091644 336568.0625 179.903519 2168.189941 190.074173 4515.544434 190.089478 203542.4375 190.125656 3495.751221 204.06897 6225.55127 218.083755 5820.943848 236.094864 312313.0625 236.132706 8494.637695 END IONS BEGIN IONS TITLE=CCMSLIB00016354122 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-15-6-5-10-7(9(13)14)3-2-4-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14) INCHIAUX=OSKUSAYLOVWGDE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:484 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354122 SCANS=11095 55.860168 1713.647583 61.011421 7013.164062 72.507912 1568.421021 72.600082 1703.163086 75.026917 5619.418457 91.337914 1616.525879 92.053261 1904.887085 92.553703 3408.059326 98.060493 32286.351562 101.042488 12918.732422 105.070259 3731.09668 112.050018 1930.20874 116.07093 19170.775391 118.085968 5242.395508 119.052917 1787.453613 130.086319 30537.898438 133.101166 71768.21875 144.065399 13466.214844 158.081192 59084.769531 159.047729 2509.517334 159.064835 3540.354492 170.082214 2818.06543 173.063721 3459.890625 176.07402 12520.423828 176.091599 46895.160156 176.107101 14901.818359 177.077057 2596.063965 184.096298 2556.662842 190.088547 10935.901367 192.183014 5937.084961 195.095612 1582.165405 195.110443 88982.125 195.125107 2404.262695 216.225128 2160.536621 218.081284 8137.780762 219.194275 2799.07666 236.094742 44617.867188 236.12822 35588.722656 236.163116 11569.18457 END IONS BEGIN IONS TITLE=CCMSLIB00016354123 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-9(15)13-7-2-3-8-14-10(12(18)19)5-4-6-11(16)17/h10,14H,2-8H2,1H3,(H,13,15)(H,16,17)(H,18,19) INCHIAUX=OAJIPWGJCHLSNW-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354123 SCANS=11096 50.524071 1855.228638 53.077381 1763.605103 63.825981 1884.659546 65.59404 2261.797119 70.06591 2798.024414 71.982811 2558.878418 72.045113 13620.935547 72.077751 3800.887451 72.081528 29495.212891 74.390907 2358.874023 86.015381 10443.262695 92.553436 11522.944336 98.060463 7328.790527 105.327011 2369.932373 110.06041 3262.591797 110.096741 5020.115723 114.091637 401062.4375 128.070602 15060.072266 133.84137 2413.262695 137.037018 2626.943848 138.623459 2462.860107 144.065781 12433.512695 151.122849 48736.9375 152.106979 98389.046875 156.06514 12898.708984 162.075882 4008.444824 169.118591 3758.909668 169.133453 112693.046875 170.117508 72937.109375 193.133774 4501.248047 197.128815 6412.956055 198.112381 223207.921875 207.025909 2871.816406 211.144028 91949.15625 211.164398 5503.880371 215.13887 77220.046875 216.122787 28847.755859 229.004471 3260.748779 229.15451 811541.25 257.149414 43944.855469 275.159851 775362.9375 275.208252 10879.291992 END IONS BEGIN IONS TITLE=CCMSLIB00016354124 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O5/c1-9(15)13-7-2-3-8-14-10(12(18)19)5-4-6-11(16)17/h10,14H,2-8H2,1H3,(H,13,15)(H,16,17)(H,18,19) INCHIAUX=OAJIPWGJCHLSNW-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354124 SCANS=11097 57.250568 3728.770264 59.92902 2286.160645 62.982578 68624.203125 69.781448 2700.561035 81.420273 2285.755859 90.977119 9244.617188 92.547699 2491.884277 92.552773 5850.429199 102.10865 2303.596191 109.076073 10889.484375 110.079559 9428.342773 115.707848 2283.056396 116.992508 66376.367188 116.999023 1619.239258 128.30632 2893.17041 137.808395 2370.976807 141.196213 3061.711914 142.45163 2467.743652 153.066071 3139.214111 153.099762 634006.875 154.068939 4517.835938 154.968826 8552.500977 160.968048 4037.960449 161.018539 20168.121094 167.031631 40056.542969 176.246521 2883.825928 179.115509 18145.753906 183.000244 7032.078125 185.015671 19504.501953 188.172348 2438.281006 188.995468 4531.981445 189.013351 226686.53125 189.030991 6291.249023 201.009094 2503.084717 210.995148 47383.101562 220.978607 2501.938232 228.959213 13395.725586 229.005829 1746563.5 229.042221 7575.830078 229.053192 11140.93457 233.126007 2826.500488 235.141357 31711.298828 247.016144 12586.861328 251.110886 5716.922852 251.136414 87314.960938 253.137436 3503.898438 256.110718 3473.897461 279.069275 4618.683105 279.131348 806757.125 293.710999 2898.761963 296.993469 25171.941406 297.142181 734355.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354125 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCCO)C(=O)O INCHI=InChI=1S/C9H17NO5/c11-6-2-5-10-7(9(14)15)3-1-4-8(12)13/h7,10-11H,1-6H2,(H,12,13)(H,14,15) INCHIAUX=FHVJNXJVBWRLNS-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354125 SCANS=11098 57.03447 3694.915771 59.812199 3887.991455 62.406219 4232.124023 64.108856 4204.242676 68.351013 4034.338623 70.678307 4722.979004 71.740128 4373.221191 73.011208 9622.106445 73.10759 5127.103516 76.076508 6275.877441 84.081322 13802.194336 92.549118 8666.387695 92.554176 11471.396484 98.060417 27124.990234 99.044502 5906.48291 100.076424 7941.735352 110.060257 13828.75293 112.076042 89668.828125 114.091782 25404.777344 128.070709 51149.082031 130.086243 120301.25 132.085251 5404.737793 138.08197 6493.904785 138.091476 39856.824219 142.049957 8471.304688 145.031876 21021.957031 156.065643 27008.753906 156.101776 40997.066406 160.079422 13308.438477 162.058044 7095.317383 173.128098 4624.835938 174.08046 10369.302734 174.112457 968257.4375 174.129654 30393.375 184.096771 218767.03125 184.113205 12722.972656 202.107346 20391.771484 202.125702 7153.414551 214.052185 5425.863281 220.061417 6436.696777 220.117828 935973.75 220.136047 48957.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354126 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCCO)C(=O)O INCHI=InChI=1S/C9H17NO5/c11-6-2-5-10-7(9(14)15)3-1-4-8(12)13/h7,10-11H,1-6H2,(H,12,13)(H,14,15) INCHIAUX=FHVJNXJVBWRLNS-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354126 SCANS=11099 52.994419 24449.669922 56.050678 35660.261719 56.802059 26054.830078 58.06601 55887.636719 62.691898 26044.603516 65.496529 23466.613281 76.076271 66851.828125 82.065582 32413.544922 84.081528 166875.203125 89.007607 27096.789062 92.549988 71332.320312 92.554863 39599.9375 98.060417 303467.21875 99.044518 45623.558594 100.076103 99309.90625 104.439972 29018.90625 110.060097 151475.484375 110.096962 60365.667969 110.201424 25542.667969 112.075974 1004264.25 114.091637 261349.921875 128.061081 18310.056641 128.070633 647359.6875 130.077988 22052.720703 130.086182 1228064.375 130.096024 55922.554688 138.091263 390133.6875 142.049835 96910.773438 144.548279 29367.060547 145.049591 45886.027344 156.065414 280026.75 156.101776 493615.125 160.061523 48324.433594 174.080826 91534.390625 174.112366 10314984.0 184.083878 39919.304688 184.09668 2189412.75 202.107224 290189.375 220.063431 54304.304688 220.072678 90981.664062 220.117737 10521517.0 220.161285 56264.394531 233.059097 32332.837891 END IONS BEGIN IONS TITLE=CCMSLIB00016354127 PEPMASS=242.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCCO)C(=O)O INCHI=InChI=1S/C9H17NO5/c11-6-2-5-10-7(9(14)15)3-1-4-8(12)13/h7,10-11H,1-6H2,(H,12,13)(H,14,15) INCHIAUX=FHVJNXJVBWRLNS-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354127 SCANS=11100 55.761978 1610.100342 55.92836 1882.796753 56.02145 1922.624756 58.76054 2201.010986 60.52388 5398.491211 62.982422 5944.389648 69.198303 2313.443848 78.768509 2313.827637 78.880791 2098.002197 88.978409 6773.375977 92.552277 6534.560059 97.07634 4590.795898 98.058228 17602.164062 116.793694 2397.320068 123.041817 2728.788574 139.03624 7045.614258 152.343201 2665.382568 167.031281 46514.910156 174.050583 14092.960938 180.099213 12912.385742 184.097672 12105.03418 196.094559 39886.28125 198.055969 19057.927734 201.123154 2736.98877 214.01445 6844.947266 218.029678 8492.522461 224.089127 700886.0625 232.023758 3561.190918 242.029816 12724.095703 242.048752 16095.636719 242.09964 2350069.0 242.139618 9528.083984 242.151642 18405.986328 242.197418 2162.715088 242.20549 2119.813965 END IONS BEGIN IONS TITLE=CCMSLIB00016354128 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C10H20N2O4/c11-6-1-2-7-12-8(10(15)16)4-3-5-9(13)14/h8,12H,1-7,11H2,(H,13,14)(H,15,16) INCHIAUX=OFLFYWMDABKZEG-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:1667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354128 SCANS=11101 56.050201 3637.827393 58.99577 3934.074707 72.081543 430384.875 72.085068 6128.646484 83.057022 3843.793457 83.061081 48678.835938 84.04425 3414.625 86.990433 7582.414062 92.552307 3390.34668 98.006081 6941.180176 105.000504 3678.813477 110.09687 9458.753906 114.27977 3437.327637 124.021744 8464.149414 128.070831 6351.060547 129.065948 59151.609375 132.011414 5042.230957 141.04805 59977.792969 146.02684 9918.211914 154.086166 6796.495605 154.122681 3846.233887 156.008743 14155.329102 156.065857 5536.003906 164.920761 5038.624023 170.026886 93160.820312 170.117432 190636.0 187.053543 335720.40625 198.112442 65315.332031 199.071152 6298.556641 215.048325 24243.472656 215.138901 25555.693359 216.032196 14902.322266 216.122925 481851.5 233.058884 618639.125 233.126175 7917.384277 233.149384 159347.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354129 PEPMASS=306.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO6S/c1-2-6-20-7-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h2,8-9,13H,1,3-7H2,(H,14,15)(H,16,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=UPXAGBYHOCRMKX-GKAPJAKFSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354129 SCANS=11102 50.496231 3365.794189 58.51804 3697.103027 73.011383 518054.0625 73.014969 5279.445801 73.015778 5829.024902 78.933319 3703.340088 86.990387 4773.616211 89.653549 5114.283691 92.551857 16505.457031 98.060638 5849.481445 99.026581 20609.951172 121.076271 4683.794922 136.076538 4622.36377 144.065643 7392.998047 145.031693 1508524.75 154.031952 23736.951172 154.085861 11881.314453 162.076553 9175.411133 172.042587 16843.345703 178.086105 9505.430664 182.081024 20297.642578 192.902771 4997.207031 196.060654 5873.973633 196.096008 25770.699219 200.037094 25399.607422 200.091095 6745.27832 214.070114 23033.21875 214.10582 4575.905762 218.04837 34050.382812 218.102142 6407.190918 228.085419 6951.087891 242.105484 6364.398926 246.097855 10178.270508 260.090027 59784.753906 260.114899 33290.570312 264.053986 7013.927734 306.098419 93643.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016354130 PEPMASS=328.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO6S/c1-2-6-20-7-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h2,8-9,13H,1,3-7H2,(H,14,15)(H,16,17)(H,18,19)/t8?,9-/m0/s1 INCHIAUX=UPXAGBYHOCRMKX-GKAPJAKFSA-N PUBMED=2-Oxoadipicacid_Amine_Batch5_P7_E1.mzML:scan:2308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354130 SCANS=11103 50.794971 1639.443359 68.727722 2252.03418 73.431824 2099.109863 81.741653 2303.609619 83.696251 2775.52002 92.550522 2368.469238 95.060867 3273.099121 96.068703 101516.09375 97.070213 4807.782227 97.076553 95954.976562 97.082047 1626.846924 98.060417 2506.500244 109.068802 2705.000977 109.076401 72168.796875 109.43663 2128.778809 110.071693 24114.484375 124.08709 314095.5625 125.070953 26514.685547 125.094887 57647.839844 126.05545 2510.28418 126.102814 28063.900391 128.070801 8608.196289 135.055527 3488.245361 142.086258 4980.458008 153.065781 56849.339844 153.979034 3249.630859 154.049454 5681.114258 154.726364 2615.617432 155.082047 5039.35498 166.047729 3697.528564 167.013672 42294.851562 169.084335 16135.260742 170.081116 2610.534668 170.092651 21163.248047 172.060593 11664.513672 180.102112 3030.659668 184.043533 3012.330811 184.058456 6015.513672 187.348038 2525.327637 188.092163 4784.344238 199.036667 2850.235352 238.154404 30120.957031 250.117874 3567.634033 252.133606 2484.984375 266.149475 14911.125 276.56665 2616.731689 282.144592 6447.465332 284.160492 26568.572266 286.294525 2829.593018 296.124847 5833.915039 328.083771 27987.087891 328.149841 672336.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354131 PEPMASS=258.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H15NO6/c13-5-9(16)8(15)4-12-10-6(11(17)18)2-1-3-7(10)14/h1-3,8-9,12-16H,4-5H2,(H,17,18)/t8-,9+/m0/s1 INCHIAUX=PGVOZUJANVNNAD-DTWKUNHWSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354131 SCANS=11104 51.90744 55419.566406 52.43354 53692.597656 52.763062 53519.574219 52.797649 62283.863281 59.049881 94618.765625 69.034309 1378531.375 74.481262 77692.851562 75.041847 60993.71875 79.9021 59201.730469 85.028976 196627.484375 87.044662 5903058.0 87.049026 121991.421875 92.549522 173102.96875 92.555054 151457.578125 101.692902 69488.664062 103.039413 834278.875 105.055077 68519.78125 110.060463 146147.5 122.080933 96075.851562 134.059906 363687.15625 136.039291 10046318.0 136.074905 91074.921875 137.059631 358561.625 138.054916 1787384.5 148.039276 5072675.5 148.074982 162623.84375 149.228546 80852.28125 150.055084 81066.960938 154.049805 4754782.5 156.547775 70723.703125 158.06041 141609.84375 160.075439 134803.640625 162.054886 2341490.0 162.068497 113127.46875 166.0354 155681.75 166.049789 5485432.5 166.064087 160144.1875 174.055374 92719.40625 176.033737 156115.46875 176.070282 377605.15625 180.065628 309750.03125 186.054749 1581223.5 204.065491 1955987.125 205.89769 70754.578125 214.107742 118092.359375 222.075867 2270251.5 240.086426 2506009.5 258.097046 18201476.0 258.130646 591776.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354132 PEPMASS=276.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H13N3O7/c13-2-4(15)3(14)1-10-5-6(8(17)18)11-9(19)12-7(5)16/h3-4,10,13-15H,1-2H2,(H,17,18)(H2,11,12,16,19)/t3-,4+/m0/s1 INCHIAUX=HINRZIPYKXCSPG-IUYQGCFVSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354132 SCANS=11105 57.034248 2990.126221 59.050079 5563.823242 69.030472 3415.49292 69.034264 98775.835938 69.03817 2718.743408 69.04554 15073.847656 75.044579 2952.954346 80.049744 5581.938965 83.060837 10601.490234 84.056221 14098.166992 87.039139 5517.754395 87.044601 220748.140625 87.048553 3997.458496 87.050056 3852.622803 90.176308 2534.404785 92.553848 9729.128906 95.024513 3426.365723 97.039948 14662.973633 97.076393 3365.01123 105.054749 7700.917969 107.060661 86259.25 107.066177 2455.94751 109.039787 3917.013916 111.055511 5652.77832 112.050774 17226.412109 112.112488 3738.856445 113.034866 8045.94873 114.770393 2506.52417 124.050613 2390.851807 125.070961 7306.818359 126.029716 8773.931641 127.037407 4025.741211 128.045486 69287.976562 129.029358 2329.139404 135.055206 46427.882812 135.667267 2333.4375 137.034195 5556.887207 138.029663 10644.576172 140.045319 227948.140625 141.029205 8926.313477 145.516815 3014.619873 149.66478 2205.136719 151.050598 6071.074707 152.045593 9685.638672 153.065796 7142.677246 154.024506 43742.375 154.060822 32978.117188 155.008209 12116.214844 161.034286 3660.343262 166.024612 201188.859375 166.06131 3275.8479 167.009125 4301.610352 167.0448 3479.681152 168.076401 26454.310547 171.027573 10393.568359 172.035065 622620.75 174.091187 4534.969238 178.044846 5282.369629 178.060913 154957.6875 178.077316 3715.682861 179.045242 7921.966797 180.040375 8623.993164 181.023819 5767.050781 184.035126 955857.625 184.068909 6350.125977 196.071609 48287.863281 198.050522 17134.601562 204.039886 3130.951172 205.024368 4893.627441 205.135971 2972.820557 211.862579 2453.516113 212.066483 14140.076172 214.047318 12553.708008 214.082443 20010.828125 222.030411 5159.083984 222.050629 74500.945312 223.035217 9101.710938 232.093155 4478.703613 240.061096 75946.203125 258.071777 153638.078125 261.822693 2595.297363 276.0578 7529.07373 276.082275 252871.421875 276.124451 11426.967773 276.20813 4244.878418 END IONS BEGIN IONS TITLE=CCMSLIB00016354133 PEPMASS=298.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H13N3O7/c13-2-4(15)3(14)1-10-5-6(8(17)18)11-9(19)12-7(5)16/h3-4,10,13-15H,1-2H2,(H,17,18)(H2,11,12,16,19)/t3-,4+/m0/s1 INCHIAUX=HINRZIPYKXCSPG-IUYQGCFVSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354133 SCANS=11106 54.847172 2441.611328 90.829338 2498.258545 92.55349 3215.329346 108.055237 3016.508301 109.406174 2644.082275 111.476273 2574.428955 130.543777 3037.065186 133.101227 8409.251953 136.075562 5386.874023 149.062805 10076.814453 166.089371 109037.054688 176.070633 11979.396484 178.086227 3738.195068 220.096237 3574.948486 238.107834 9954.830078 254.074432 91700.804688 260.160492 3220.809326 280.118225 13292.338867 280.15387 7532.605469 298.064362 372695.875 298.131561 78869.671875 298.164948 18324.128906 298.201324 13590.099609 END IONS BEGIN IONS TITLE=CCMSLIB00016354134 PEPMASS=214.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C10H15NO4/c12-6-10(15)9(14)5-11-7-1-3-8(13)4-2-7/h1-4,9-15H,5-6H2/t9-,10+/m0/s1 INCHIAUX=CEZZYONUXJUKFD-VHSXEESVSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354134 SCANS=11107 53.526051 64829.292969 54.194618 32423.304688 57.04826 33811.894531 59.05003 59895.855469 59.584862 28729.734375 61.02927 256017.453125 65.039383 40300.753906 65.189941 29952.792969 69.034271 664752.5625 87.044647 1121956.375 88.884506 33555.0 92.050011 148876.125 92.550293 70469.429688 92.555473 45555.851562 94.065376 56602.433594 95.049583 251358.75 105.054993 148669.1875 106.065376 314236.625 107.420326 33006.363281 108.04467 122324.601562 109.052521 532979.5 110.060341 6558474.0 110.512749 35115.800781 111.043533 37501.460938 120.04425 100510.75 121.281929 36073.335938 122.060188 16181696.0 122.078484 102993.039062 131.049408 36746.007812 132.080719 273225.5 134.060059 1117175.625 136.075638 7266942.0 143.048462 40294.574219 148.075684 490580.09375 150.054825 134835.640625 150.091629 377118.1875 152.070511 1899358.0 160.075531 3518403.25 178.08609 3308351.0 196.096741 8259118.0 213.592438 40671.078125 214.065002 189930.671875 214.107178 27878056.0 214.140366 149220.484375 214.150024 183985.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354135 PEPMASS=470.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC[C@H](O)[C@H](O)CO)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O8S/c1-20(2)15(19(30)31)23-17(29)14(18(23)32-20)22-16(28)13(9-3-5-10(25)6-4-9)21-7-11(26)12(27)8-24/h3-6,11-15,18,21,24-27H,7-8H2,1-2H3,(H,22,28)(H,30,31)/t11-,12+,13?,14+,15-,18+/m0/s1 INCHIAUX=GSIFQUJTDZQQQJ-JDQGEMGKSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354135 SCANS=11108 52.239799 42382.429688 68.050362 18333.242188 69.034126 28525.660156 69.532768 7946.037109 70.065697 34584.339844 78.294441 8636.069336 83.780899 9018.966797 84.21817 8169.33252 86.060661 82538.117188 87.04454 33429.894531 92.551033 14342.608398 104.071022 372037.40625 104.078056 18014.814453 105.054993 9729.155273 110.060364 8524.977539 114.001106 920238.25 114.037392 14220.00293 114.055344 11414.87793 122.062553 34216.554688 122.081367 4155041.0 134.06012 122327.492188 137.005447 26106.630859 137.070374 14706.121094 139.020905 11625.925781 158.963547 9826.53125 160.042099 78504.914062 162.054703 46138.941406 163.021118 13959.15625 165.065811 83873.648438 167.081268 13526.125977 178.032104 13940.154297 180.047958 94218.179688 190.049835 49742.253906 193.061005 43381.765625 206.027054 23450.917969 208.042618 230996.28125 208.062347 11946.402344 208.096954 13006.137695 210.112396 133970.140625 211.052429 16083.015625 211.070969 110645.0625 213.053314 17588.763672 216.101807 12465.973633 222.047226 12265.49707 226.107071 269513.84375 234.020889 58163.191406 266.074463 25033.722656 275.086121 24604.6875 277.097076 12391.033203 281.547974 9536.774414 288.05658 36155.167969 303.080353 22034.849609 305.095093 27430.189453 305.13205 86027.78125 321.090942 41826.761719 349.085083 84684.984375 356.045166 11004.663086 407.163452 320685.53125 408.167877 16662.261719 457.066742 10558.732422 470.158813 856379.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354136 PEPMASS=492.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NC[C@H](O)[C@H](O)CO)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O8S/c1-20(2)15(19(30)31)23-17(29)14(18(23)32-20)22-16(28)13(9-3-5-10(25)6-4-9)21-7-11(26)12(27)8-24/h3-6,11-15,18,21,24-27H,7-8H2,1-2H3,(H,22,28)(H,30,31)/t11-,12+,13?,14+,15-,18+/m0/s1 INCHIAUX=GSIFQUJTDZQQQJ-JDQGEMGKSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354136 SCANS=11109 52.7547 4984.672363 54.679291 12780.981445 54.68214 121662.890625 73.439682 5385.813477 82.036797 5429.444824 91.257133 5537.503906 92.551743 19843.832031 93.055679 6045.205078 107.049622 6946.47998 113.021027 17142.765625 122.081383 9367.702148 122.329468 5922.691895 135.096024 7368.942383 144.063065 985589.1875 148.075043 7668.466797 158.058105 7377.410645 161.068665 16470.302734 167.663422 5776.380371 182.007645 6826.843262 182.024414 266132.96875 201.390747 6785.916504 205.173691 6443.933594 208.096573 18409.632812 212.031586 262384.8125 215.506836 5613.600098 226.107162 442091.5625 230.042023 14940.567383 232.094421 19029.441406 239.984451 6220.796875 248.089096 2188742.5 253.057343 8086.074707 267.040863 30935.779297 293.083466 14005.469727 293.114441 81923.367188 327.078064 18574.833984 333.105377 659714.75 371.066071 15951.547852 388.183563 27584.273438 420.155975 152504.359375 429.144226 14387.229492 461.086823 7036.768066 464.14566 19701.392578 492.140839 2257397.5 493.144775 9346.313477 END IONS BEGIN IONS TITLE=CCMSLIB00016354137 PEPMASS=452.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC[C@H](O)[C@H](O)CO)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H22N5O10P/c20-2-7(22)6(21)1-15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)8(29-14)3-28-30(25,26)27/h4-8,10-11,14,20-24H,1-3H2,(H,15,16,17)(H2,25,26,27)/t6-,7+,8+,10+,11+,14+/m0/s1 INCHIAUX=CUGHNKBXLGCLGR-QAOIKSKESA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:2651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354137 SCANS=11110 50.234951 4403.368164 59.291458 2118.664062 60.026711 3709.747803 72.393707 3041.497314 92.551773 3829.566162 97.028687 12189.949219 105.64563 2485.422119 114.190422 2636.23584 136.061691 34061.105469 148.0616 22699.742188 155.055939 11199.904297 162.077332 4613.210938 178.072113 4092.45874 186.077652 5207.000488 187.118835 2793.943604 204.087357 4450.356934 222.098831 31289.738281 237.657211 2953.036133 240.058777 9513.854492 240.108887 1142140.25 240.160049 8501.494141 243.828568 3114.494873 354.639893 2730.9104 361.775208 2850.38208 452.11731 101586.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016354138 PEPMASS=474.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(NC[C@H](O)[C@H](O)CO)ncnc32)[C@H](O)[C@@H]1O INCHI=InChI=1S/C14H22N5O10P/c20-2-7(22)6(21)1-15-12-9-13(17-4-16-12)19(5-18-9)14-11(24)10(23)8(29-14)3-28-30(25,26)27/h4-8,10-11,14,20-24H,1-3H2,(H,15,16,17)(H2,25,26,27)/t6-,7+,8+,10+,11+,14+/m0/s1 INCHIAUX=CUGHNKBXLGCLGR-QAOIKSKESA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:2657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354138 SCANS=11111 56.859692 2645.575684 92.549522 4028.737793 92.554428 3006.605469 119.010681 8163.905762 120.966148 6532.414062 122.742699 2508.957031 166.282471 2787.655518 234.997879 7703.780273 240.109177 9187.615234 262.090851 113693.976562 262.678528 2583.227051 294.741486 2813.046143 354.14212 3147.819824 376.266846 2737.271973 474.098358 38154.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016354139 PEPMASS=454.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O7S/c1-20(2)15(19(29)30)23-17(28)14(18(23)31-20)22-16(27)13(10-6-4-3-5-7-10)21-8-11(25)12(26)9-24/h3-7,11-15,18,21,24-26H,8-9H2,1-2H3,(H,22,27)(H,29,30)/t11-,12+,13+,14+,15-,18+/m0/s1 INCHIAUX=AMQPYZBKWSQQNU-YATGADIBSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354139 SCANS=11112 50.462379 372299.84375 53.10862 48752.578125 58.44516 45990.789062 58.707359 43277.484375 69.034264 74857.109375 70.065826 56478.230469 71.982697 105981.015625 78.951462 48573.171875 86.014893 100579.460938 86.060333 152860.03125 86.625816 59222.007812 87.04451 83284.382812 91.054497 258584.84375 92.55233 289607.59375 104.071083 508094.90625 106.065453 378314.46875 114.000793 198949.46875 118.065163 212405.703125 120.080994 604319.125 122.072571 106150.4375 122.081322 1741616.375 132.08046 66372.617188 141.144119 54472.328125 144.020096 107760.484375 146.059052 106626.195312 148.074203 63019.125 159.989929 50176.703125 160.042542 320776.59375 162.033997 47712.890625 164.05191 333920.0 165.065659 124434.78125 174.054764 542846.1875 192.047379 566624.5 192.101562 819850.0625 193.060822 64503.351562 210.112259 12620166.0 211.070129 125620.25 214.929077 61018.597656 292.494507 64409.25 305.093597 61614.125 413.748291 61015.890625 436.150726 71118.296875 454.163757 6829645.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354140 PEPMASS=454.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O7S/c1-20(2)15(19(29)30)23-17(28)14(18(23)31-20)22-16(27)13(10-6-4-3-5-7-10)21-8-11(25)12(26)9-24/h3-7,11-15,18,21,24-26H,8-9H2,1-2H3,(H,22,27)(H,29,30)/t11-,12+,13+,14+,15-,18+/m0/s1 INCHIAUX=AMQPYZBKWSQQNU-YATGADIBSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354140 SCANS=11113 50.460331 16092.59668 50.462429 65058.40625 50.796108 10427.720703 54.38464 11914.750977 82.903503 12372.319336 86.060799 16518.648438 87.044632 18115.664062 90.791611 12737.581055 91.054878 34360.964844 92.550163 38754.839844 101.253593 14712.160156 104.071083 90978.195312 106.065369 50442.839844 106.086411 83670.15625 111.424316 15127.4375 114.001266 82081.929688 118.065231 58261.648438 120.080704 81539.882812 122.081284 324929.21875 132.080627 21647.917969 134.032516 23458.779297 146.060211 13597.839844 156.014771 88776.242188 157.334503 14796.605469 160.042374 54764.371094 164.052475 61363.878906 165.065277 21257.369141 174.054749 114469.96875 192.047714 100840.398438 192.101868 172266.703125 193.060776 17683.757812 210.112259 2201425.0 210.153519 18244.605469 211.07103 23712.119141 379.879517 15986.539062 436.157684 20228.152344 454.163666 1322278.625 463.307281 17917.744141 END IONS BEGIN IONS TITLE=CCMSLIB00016354141 PEPMASS=476.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O7S/c1-20(2)15(19(29)30)23-17(28)14(18(23)31-20)22-16(27)13(10-6-4-3-5-7-10)21-8-11(25)12(26)9-24/h3-7,11-15,18,21,24-26H,8-9H2,1-2H3,(H,22,27)(H,29,30)/t11-,12+,13+,14+,15-,18+/m0/s1 INCHIAUX=AMQPYZBKWSQQNU-YATGADIBSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354141 SCANS=11114 52.90498 29143.410156 55.18301 5044.041504 74.405289 5996.170898 92.549248 19344.369141 115.165993 5652.841309 144.063095 241773.46875 144.493896 6755.643066 161.069626 7686.994629 162.876221 6277.405762 166.840897 7155.632324 182.024323 64913.105469 196.037231 43075.632812 210.112183 101564.070312 231.283432 6066.389648 232.070511 12522.699219 232.094269 488966.84375 277.116333 18846.326172 291.765045 8183.997559 317.110229 194078.453125 317.146759 8928.4375 372.191742 9094.824219 404.159973 25290.589844 422.092438 7409.669434 476.145905 557193.375 495.087555 8150.269043 END IONS BEGIN IONS TITLE=CCMSLIB00016354142 PEPMASS=476.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@H](O)CO)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C20H27N3O7S/c1-20(2)15(19(29)30)23-17(28)14(18(23)31-20)22-16(27)13(10-6-4-3-5-7-10)21-8-11(25)12(26)9-24/h3-7,11-15,18,21,24-26H,8-9H2,1-2H3,(H,22,27)(H,29,30)/t11-,12+,13+,14+,15-,18+/m0/s1 INCHIAUX=AMQPYZBKWSQQNU-YATGADIBSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354142 SCANS=11115 52.90485 36150.734375 56.4879 2582.39209 58.890759 2777.566162 75.317528 3210.68457 90.976921 9053.760742 92.551109 28362.380859 100.75016 3746.105469 106.364258 3538.09082 112.015388 3099.932129 112.098511 3153.473145 113.020447 5091.612305 118.242737 3519.871582 128.068146 12023.337891 135.281296 4380.92627 144.06308 261164.671875 156.013901 15681.958008 158.963913 4154.76709 182.024567 64530.101562 196.036636 39832.984375 210.112244 86116.226562 212.031387 5594.069336 214.047165 7608.032227 226.951019 5751.505371 232.094193 550324.5625 267.040894 4224.374512 277.090302 4501.566895 277.117828 25249.724609 311.082855 4214.088867 313.664673 3721.752686 317.081726 3678.016357 317.110413 209363.640625 317.14798 8178.273438 332.269958 3749.817139 370.172974 5248.570312 372.190613 7306.644531 404.161255 38624.894531 448.151855 7346.084473 476.145782 654635.4375 497.197998 4450.608887 END IONS BEGIN IONS TITLE=CCMSLIB00016354143 PEPMASS=228.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C11H17NO4/c1-16-9-4-2-8(3-5-9)12-6-10(14)11(15)7-13/h2-5,10-15H,6-7H2,1H3/t10-,11+/m0/s1 INCHIAUX=GUZOLTYUZKHCOE-WDEREUQCSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354143 SCANS=11116 57.02993 36687.21875 59.050049 16615.117188 61.02927 131057.828125 69.034286 358754.3125 71.050034 20928.09375 75.0448 113381.398438 87.044647 489769.375 90.436081 17940.982422 92.554398 39767.996094 93.057823 25511.179688 96.57515 19451.404297 101.060387 49843.984375 105.055061 49167.257812 106.065857 30948.089844 108.044594 137117.828125 108.05703 22158.808594 109.052834 102233.203125 110.06031 491764.3125 117.05719 23354.453125 118.065369 49517.613281 119.07225 21002.089844 121.052544 35174.25 122.060226 1837636.75 123.068031 2399396.0 124.075867 2415993.5 131.07283 44426.539062 132.080566 40986.855469 133.052353 77671.96875 134.060165 220460.484375 135.067825 311475.3125 136.075684 7989975.0 136.097153 51279.46875 137.078964 21174.068359 143.072876 204115.859375 147.080276 35177.265625 148.075638 655179.875 148.084198 20076.751953 149.083679 67430.960938 150.091354 4310093.5 152.070435 69285.242188 158.271027 17307.873047 159.05574 33017.179688 159.067825 426774.96875 160.075699 359375.53125 161.083542 100766.625 162.09137 350741.0 164.069946 34572.285156 164.10701 174425.09375 166.086258 334325.8125 174.091324 3657910.25 177.173111 22101.736328 177.249451 16915.728516 178.085831 164944.03125 192.083832 42730.742188 192.101807 2197051.0 196.097061 61033.496094 210.112366 4020015.5 213.100906 23580.59375 227.529465 18353.304688 228.0755 111877.289062 228.08638 67907.734375 228.12294 17831254.0 228.169861 132710.3125 228.196213 32491.501953 END IONS BEGIN IONS TITLE=CCMSLIB00016354144 PEPMASS=228.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C11H17NO4/c1-16-9-4-2-8(3-5-9)12-6-10(14)11(15)7-13/h2-5,10-15H,6-7H2,1H3/t10-,11+/m0/s1 INCHIAUX=GUZOLTYUZKHCOE-WDEREUQCSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354144 SCANS=11117 53.70879 100234.085938 53.98259 109939.078125 57.03001 110178.445312 61.029301 395203.71875 62.422951 116760.3125 67.701897 121271.796875 69.034279 1151808.0 76.78038 130416.765625 80.580566 116959.921875 87.044609 1761939.625 92.549599 323546.5 92.555603 215222.953125 103.829193 107063.34375 106.065681 199773.8125 107.049583 183531.703125 108.044769 167761.9375 109.052399 1245704.875 120.044678 331407.9375 122.06041 809238.375 123.067993 4157679.0 124.075813 19967000.0 134.059998 532060.9375 135.068024 279754.5 136.075638 33222924.0 148.075623 1103991.0 150.091293 16297322.0 158.3069 123109.640625 159.067291 136145.796875 162.091187 300326.375 166.086334 843534.5625 169.22644 136162.453125 174.091125 765205.0625 177.078873 129580.84375 192.101654 3296209.75 195.089279 159212.078125 203.389725 129148.75 210.112335 8128875.5 228.122833 82083512.0 228.169083 653932.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354145 PEPMASS=228.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)CO)cc1 INCHI=InChI=1S/C11H17NO4/c1-16-9-4-2-8(3-5-9)12-6-10(14)11(15)7-13/h2-5,10-15H,6-7H2,1H3/t10-,11+/m0/s1 INCHIAUX=GUZOLTYUZKHCOE-WDEREUQCSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:1930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354145 SCANS=11118 52.537769 9328.317383 54.684559 10159.769531 57.029961 30072.078125 58.399269 9872.981445 59.050159 14784.114258 61.02924 53166.789062 64.124413 11261.804688 69.034264 160441.953125 74.738823 9490.90918 87.044632 298501.6875 92.552902 23658.46875 105.05455 26388.207031 106.065407 38206.359375 107.049301 30661.150391 108.045013 22889.861328 109.052483 212720.421875 120.044647 52390.515625 122.060249 108675.46875 123.061172 12637.820312 123.068031 612136.5625 123.077164 25064.111328 124.075829 3154644.5 134.059952 85415.179688 135.067764 19385.232422 136.075653 5285892.0 136.097076 40566.257812 147.067749 13791.333008 148.07547 166551.484375 150.091309 2581055.5 159.06813 14349.475586 162.090942 38647.558594 164.069412 13177.486328 166.08667 114300.867188 174.090927 121160.71875 184.417999 14588.584961 192.101761 597660.75 192.119614 22321.089844 195.088501 31188.724609 210.11235 1249003.25 213.098557 22380.117188 228.075546 76518.25 228.086044 59692.007812 228.122864 12685441.0 228.169846 91073.617188 228.182495 27913.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016354146 PEPMASS=468.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NC[C@H](O)[C@H](O)CO)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C14H22N5O11P/c20-2-6(22)5(21)1-15-14-17-11-8(12(25)18-14)16-4-19(11)13-10(24)9(23)7(30-13)3-29-31(26,27)28/h4-7,9-10,13,20-24H,1-3H2,(H2,26,27,28)(H2,15,17,18,25)/t5-,6+,7+,9+,10+,13+/m0/s1 INCHIAUX=CVMRQDNOQNSVPU-JGDMAUKPSA-N PUBMED=D-Erythrose_Amine_Batch4_P7_D7.mzML:scan:2981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354146 SCANS=11119 50.094341 2008.522461 57.96241 1986.741699 58.587582 2282.37085 58.602631 2387.102783 61.964722 2208.680176 66.134537 2152.785156 69.305794 2219.742676 71.984543 2194.241699 92.552696 2876.054932 97.028503 4124.720703 120.750237 3303.693604 151.766846 2689.555664 152.056625 12435.196289 164.056366 18198.642578 164.83609 2536.45874 168.453323 3147.678223 169.260391 2475.951904 172.280685 2639.14209 178.072067 3937.15332 202.073334 2831.416992 202.630402 2188.924805 220.082367 4247.585938 238.093307 29939.990234 245.110428 2433.955566 256.07547 6062.642578 256.103668 284545.59375 337.255615 3065.192383 397.311279 14357.02832 415.320496 5599.088867 468.11084 3876.983643 END IONS BEGIN IONS TITLE=CCMSLIB00016354147 PEPMASS=210.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C8H20NO3P/c1-2-3-4-5-6-9-7-8-13(10,11)12/h9H,2-8H2,1H3,(H2,10,11,12) INCHIAUX=QHBAZGJVQQJCTQ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354147 SCANS=11120 57.514271 4510.175781 58.065941 6942.401367 68.781853 4447.599121 71.98259 10484.078125 72.142303 4966.620605 85.018951 7549.084473 86.015343 6931.338379 92.54882 9638.376953 92.554604 10011.323242 94.005722 17192.015625 95.060928 10558.56543 97.005402 206824.109375 97.010231 4099.835938 97.011673 8150.459961 100.91404 4583.039062 102.955521 4341.865234 108.021332 9622.955078 109.005287 62885.910156 109.893143 5364.579102 112.087196 8348.210938 114.128029 249680.9375 114.136093 11565.751953 121.245239 4964.891113 124.087029 22958.992188 126.031563 216387.390625 128.143494 131488.90625 145.301636 5128.785156 148.034088 8135.154785 164.083282 16930.632812 170.867935 5935.895508 192.114868 21897.025391 192.149872 11973.65918 208.11026 7278.581543 208.182907 5730.690918 210.072083 8634.550781 210.084335 20684.238281 210.125275 3297111.0 210.157303 15799.010742 210.165207 11691.802734 210.19603 351489.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016354148 PEPMASS=232.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C8H20NO3P/c1-2-3-4-5-6-9-7-8-13(10,11)12/h9H,2-8H2,1H3,(H2,10,11,12) INCHIAUX=QHBAZGJVQQJCTQ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354148 SCANS=11121 51.13382 3436.840576 54.137539 2982.559814 54.212391 3332.788086 65.604286 3615.443115 79.841881 3783.207031 92.548828 9178.538086 92.554703 8248.238281 93.768242 3824.723389 102.091911 5200.751953 110.07151 9993.901367 116.033447 4593.360352 117.285187 3703.946777 120.375847 3803.560303 121.064987 1454671.125 121.082939 10713.060547 128.239151 4032.999023 129.864609 3796.676025 130.085999 11145.360352 130.986984 24648.951172 173.173065 8779.193359 174.091522 8537.642578 184.13269 9755.712891 186.06572 8499.407227 186.185593 10451.325195 188.16423 21269.25 200.118546 23609.328125 204.075699 31283.892578 214.096588 176978.734375 214.18071 13778.149414 215.119125 9607.697266 232.088379 17135.001953 232.107513 904417.5 232.146286 144110.65625 232.192459 91595.34375 232.218231 6385.263672 232.222931 6497.540527 250.117416 9666.352539 END IONS BEGIN IONS TITLE=CCMSLIB00016354149 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H21NO2/c1-2-3-4-8-11-15-13(14(16)17)12-9-6-5-7-10-12/h5-7,9-10,13,15H,2-4,8,11H2,1H3,(H,16,17) INCHIAUX=RSHQKXYCWTVANE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354149 SCANS=11122 55.389221 10247.202148 79.054932 60651.808594 85.101418 15294.650391 92.549156 22771.554688 92.554207 27465.59375 95.049713 13920.077148 100.11232 19984.71875 102.122704 9492.359375 102.128113 371267.875 103.054771 18955.191406 106.065567 49515.734375 107.049393 245688.125 114.128067 234526.625 117.070374 21753.130859 121.065247 29761.619141 123.044144 34338.21875 131.049225 126239.226562 135.044037 1425312.25 137.059525 64558.496094 145.06456 128338.984375 149.059677 1878339.75 151.063202 20206.947266 151.074829 24276.710938 152.070251 12238.449219 159.080475 54256.054688 163.075134 749423.875 163.089005 28566.498047 177.090668 83952.734375 190.15889 1115113.875 201.127274 22931.583984 219.083984 21132.798828 219.137787 1646157.0 236.164276 3271219.75 236.212845 63121.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016354150 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H21NO2/c1-2-3-4-8-11-15-13(14(16)17)12-9-6-5-7-10-12/h5-7,9-10,13,15H,2-4,8,11H2,1H3,(H,16,17) INCHIAUX=RSHQKXYCWTVANE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354150 SCANS=11123 55.756519 130149.34375 66.844627 153067.15625 73.060417 203194.640625 79.054916 2188567.75 85.101822 742860.25 91.054649 264093.15625 92.549454 363256.40625 92.554688 245686.6875 95.04969 533659.375 100.112457 1164212.125 100.712517 168377.34375 102.128166 13805947.0 106.065407 1684145.75 107.049568 9822796.0 107.055473 116992.1875 120.080879 343981.96875 123.826393 165269.546875 131.049561 279113.625 135.044098 53784872.0 135.820648 176233.34375 145.064423 380178.65625 149.047394 174857.046875 149.059677 6385076.0 152.070709 517140.90625 153.054398 229327.1875 163.075287 2100454.25 168.977081 179609.109375 170.882385 168280.59375 177.091187 292944.09375 182.517487 186109.53125 190.158981 46354808.0 199.976242 193621.5 219.137848 5295968.0 236.164368 61640932.0 236.213684 459733.78125 239.320053 189979.375 244.187531 183501.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016354151 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Hexanal (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-2-3-4-5-8-16-12(15(19)20)9-11-6-7-14(18)13(10-11)17(21)22/h6-7,10,12,16,18H,2-5,8-9H2,1H3,(H,19,20)/t12-/m0/s1 INCHIAUX=ACYKHCXFNFTLNK-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354151 SCANS=11124 52.524269 3488.822754 54.117241 3486.904541 54.245449 3235.780273 58.78677 3289.910645 62.701279 3569.526855 63.273491 3541.979004 68.482483 3552.688965 92.554901 3919.685059 121.064987 34086.351562 181.061279 7761.98877 263.4552 4707.574707 265.154327 18580.09375 294.147766 20384.257812 311.16037 32967.238281 325.003998 4220.419434 END IONS BEGIN IONS TITLE=CCMSLIB00016354152 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Hexanal (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-2-3-4-5-8-16-12(15(19)20)9-11-6-7-14(18)13(10-11)17(21)22/h6-7,10,12,16,18H,2-5,8-9H2,1H3,(H,19,20)/t12-/m0/s1 INCHIAUX=ACYKHCXFNFTLNK-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354152 SCANS=11125 57.07058 698373.6875 58.49791 151836.34375 60.175732 141407.609375 66.287666 170958.796875 75.913071 147898.515625 80.194679 128690.65625 85.101631 504181.6875 89.186981 153073.09375 92.553139 331513.71875 99.902107 169252.5 102.128082 1426751.0 117.044868 774306.875 117.384407 153740.25 133.051666 312425.78125 135.055099 406185.46875 136.0392 974811.875 148.039337 655074.25 158.117508 235533.3125 160.176361 169734.484375 163.050568 224676.921875 164.03421 2352227.25 164.408554 165590.28125 166.036591 338790.34375 166.049789 3246437.25 168.029037 6526106.0 168.040054 190477.328125 181.060623 26014672.0 192.028549 309728.5 195.076385 5166728.0 199.316513 190877.71875 210.039627 3815311.25 215.07431 194367.625 219.256256 159943.125 223.070862 328996.59375 224.432846 163682.0 227.065994 1834484.75 265.096008 558020.125 265.154449 81498664.0 293.150055 417649.625 311.159698 67120104.0 311.2341 391791.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354153 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Hexanal (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C15H22N2O5/c1-2-3-4-5-8-16-12(15(19)20)9-11-6-7-14(18)13(10-11)17(21)22/h6-7,10,12,16,18H,2-5,8-9H2,1H3,(H,19,20)/t12-/m0/s1 INCHIAUX=ACYKHCXFNFTLNK-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354153 SCANS=11126 50.564369 35594.191406 50.71611 32323.994141 52.83213 32960.308594 57.070591 150641.953125 64.711823 43653.898438 65.617493 39064.992188 71.694557 37378.675781 76.732613 39182.140625 84.837379 37906.035156 85.101578 143438.171875 92.011436 43151.421875 92.550652 130242.46875 95.958687 49275.023438 102.128029 295927.34375 114.128067 44996.910156 117.045013 175149.90625 120.044273 53851.757812 120.057381 42235.566406 121.064957 107667.226562 124.038391 41163.289062 133.052597 64601.171875 135.055084 85658.0 136.039352 249851.796875 148.038986 135444.40625 157.16983 247524.953125 164.034012 677753.25 166.04985 869956.3125 168.029114 1549169.875 175.575745 47164.246094 181.060715 6716533.5 182.669693 49031.289062 192.028671 51598.085938 195.076553 1350231.25 209.054916 62112.242188 210.039703 874830.5625 223.071121 132611.125 227.065964 522163.625 246.763977 42076.648438 265.096466 140347.46875 265.154572 20354738.0 265.214081 151502.296875 271.964996 47038.527344 293.150238 61464.257812 294.209534 359063.59375 294.745056 44132.738281 311.086731 88585.695312 311.159851 16714764.0 311.233887 102795.40625 311.282074 72339.695312 311.341766 698545.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016354154 PEPMASS=275.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C17H26N2O/c1-3-4-5-6-10-18-11-9-14-13-19-17-8-7-15(20-2)12-16(14)17/h7-8,12-13,18-19H,3-6,9-11H2,1-2H3 INCHIAUX=UFIGLDCZKHTDIL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354154 SCANS=11127 57.325569 648145.875 58.549702 561642.4375 63.836651 553083.5 70.215607 513700.28125 75.768082 537231.0625 79.88781 512710.28125 81.268822 615525.4375 92.552658 2123655.75 114.127998 82364488.0 131.072617 1321687.25 143.072922 1877836.625 147.067459 929716.75 148.075394 6662476.5 159.067871 9844972.0 162.091202 89509112.0 174.02478 903600.8125 174.059601 3102337.5 174.079453 6126006.0 174.091263 435069120.0 239.03157 706883.3125 261.293915 727671.0625 275.211578 53587568.0 275.242645 1350819.625 284.694519 714213.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354155 PEPMASS=275.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C17H26N2O/c1-3-4-5-6-10-18-11-9-14-13-19-17-8-7-15(20-2)12-16(14)17/h7-8,12-13,18-19H,3-6,9-11H2,1-2H3 INCHIAUX=UFIGLDCZKHTDIL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354155 SCANS=11128 51.532429 4128.035645 63.411591 3381.041992 71.086533 5370.206055 92.553146 8279.069336 114.128082 62140.617188 148.074707 5305.106445 162.055191 32538.007812 162.091141 52008.417969 174.091217 301123.0625 240.266479 4148.055176 275.176727 8706.787109 275.211243 33700.570312 275.237274 5591.54248 275.246765 5761.40918 275.276642 48425.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016354156 PEPMASS=275.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C17H26N2O/c1-3-4-5-6-10-18-11-9-14-13-19-17-8-7-15(20-2)12-16(14)17/h7-8,12-13,18-19H,3-6,9-11H2,1-2H3 INCHIAUX=UFIGLDCZKHTDIL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354156 SCANS=11129 55.71537 82403.210938 63.694229 76358.625 72.588203 78054.375 92.551598 269887.53125 101.664093 80115.992188 114.128036 16777308.0 114.144707 125373.023438 128.143631 105284.59375 130.066025 233343.921875 131.073166 231934.609375 142.469589 80077.171875 143.07283 536142.8125 144.081009 200651.046875 147.067932 149565.640625 147.080887 93966.445312 148.075546 1248749.625 150.597687 72995.671875 152.729324 80851.5625 159.067841 1789389.75 162.091278 18243888.0 174.060349 549223.3125 174.067017 603513.625 174.091339 91818072.0 178.484436 83294.421875 207.489304 82892.148438 275.2117 11259778.0 275.2677 737059.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354157 PEPMASS=275.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C17H26N2O/c1-3-4-5-6-10-18-11-9-14-13-19-17-8-7-15(20-2)12-16(14)17/h7-8,12-13,18-19H,3-6,9-11H2,1-2H3 INCHIAUX=UFIGLDCZKHTDIL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354157 SCANS=11130 53.402641 3514.647461 57.71624 3423.914795 75.018837 3894.874023 92.552277 14083.68457 105.070129 3891.619385 114.127991 249846.046875 114.134773 4165.966309 121.065002 30056.382812 122.06855 28159.431641 128.143326 9608.241211 131.072235 5127.033691 143.072739 5723.166504 144.080978 5977.140625 148.075348 18714.119141 159.067932 38459.898438 160.074158 7693.062988 162.054733 8394.225586 162.091217 267287.59375 162.101608 5306.418457 164.644409 4508.851074 174.091232 1354787.625 174.122192 6376.059082 234.220871 5447.812012 275.147308 10246.959961 275.18045 6935.032715 275.211517 143389.484375 275.243744 10087.576172 275.276703 6403.604492 END IONS BEGIN IONS TITLE=CCMSLIB00016354158 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C11H26N4/c1-2-3-4-5-8-14-9-6-7-10-15-11(12)13/h14H,2-10H2,1H3,(H4,12,13,15) INCHIAUX=SUJGXCDQSCBWKX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354158 SCANS=11131 53.037209 147610.4375 60.056568 890388.5625 68.374069 125108.296875 72.077873 218042.984375 72.081551 2923861.75 90.510818 126896.242188 92.551971 545766.9375 97.076424 2022245.75 114.102867 37105016.0 130.706802 136237.890625 137.379669 153399.6875 156.148666 349569.34375 156.1539 371351.3125 156.174637 75884360.0 156.200851 426578.4375 172.972351 138645.65625 176.216553 153033.359375 198.197052 848840.8125 215.222916 21830456.0 215.238419 451131.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354159 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C11H26N4/c1-2-3-4-5-8-14-9-6-7-10-15-11(12)13/h14H,2-10H2,1H3,(H4,12,13,15) INCHIAUX=SUJGXCDQSCBWKX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354159 SCANS=11132 56.772049 7734.814941 60.056499 23628.134766 60.344971 7797.958984 65.267349 8475.110352 71.982887 118304.023438 72.081528 118257.671875 85.019173 161442.09375 90.977379 31583.357422 92.548523 35086.285156 92.554832 21765.929688 97.076447 71558.679688 114.102867 1552262.375 151.581268 10183.802734 154.729721 10344.655273 156.174652 3201910.5 176.068054 140009.546875 190.589935 10142.733398 198.195999 32412.707031 215.096512 48032.269531 215.222931 945057.75 215.244308 9553.723633 END IONS BEGIN IONS TITLE=CCMSLIB00016354160 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C11H26N4/c1-2-3-4-5-8-14-9-6-7-10-15-11(12)13/h14H,2-10H2,1H3,(H4,12,13,15) INCHIAUX=SUJGXCDQSCBWKX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354160 SCANS=11133 52.367081 2825.916016 72.081383 16235.014648 85.548027 3539.552979 91.152046 3760.166748 97.076347 9788.500977 99.761497 3403.830078 102.95755 3391.75 114.102867 102521.4375 114.454048 3472.513428 142.835266 3694.54248 156.174606 205966.328125 185.280396 3396.002441 198.596313 3418.429443 215.192093 16346.476562 215.222977 10141.674805 215.255814 10519.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016354161 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C11H26N4/c1-2-3-4-5-8-14-9-6-7-10-15-11(12)13/h14H,2-10H2,1H3,(H4,12,13,15) INCHIAUX=SUJGXCDQSCBWKX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354161 SCANS=11134 51.14904 2555.325928 60.056198 6742.176758 60.35519 2965.867188 60.528782 3076.101807 72.081383 13909.1875 76.312027 3607.637939 78.539177 3556.580811 79.382103 3283.390381 83.48761 3590.191162 92.552063 13116.182617 96.970543 3220.874756 97.064903 4519.956055 97.076462 9906.72168 97.832657 3105.735352 103.034218 3789.807861 114.102837 179061.21875 116.145042 4054.444824 149.88855 3707.648682 156.174591 365899.28125 161.13266 5282.759766 171.847733 4174.209961 215.192123 12207.05957 215.222916 97699.328125 215.255722 12761.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016354162 PEPMASS=237.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C11H26N4/c1-2-3-4-5-8-14-9-6-7-10-15-11(12)13/h14H,2-10H2,1H3,(H4,12,13,15) INCHIAUX=SUJGXCDQSCBWKX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354162 SCANS=11135 60.580231 3092.083252 62.452839 3182.324951 67.723221 3816.567627 70.777748 2957.863037 83.060951 20678.958984 84.049713 3714.660889 87.603577 3528.269775 92.552399 6226.279785 96.241089 3687.357666 97.704361 3433.383545 114.128021 13067.582031 195.182983 27365.064453 196.164032 6388.506836 196.180725 89970.859375 199.08374 7434.312012 237.16803 12575.161133 237.20462 206653.203125 237.228958 8702.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016354163 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C11H26N4/c1-2-3-4-6-9-14-11(13)15-10-7-5-8-12/h2-10,12H2,1H3,(H3,13,14,15) INCHIAUX=QUYMBVKCYIUNCP-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354163 SCANS=11136 53.037209 147610.4375 60.056568 890388.5625 68.374069 125108.296875 72.077873 218042.984375 72.081551 2923861.75 90.510818 126896.242188 92.551971 545766.9375 97.076424 2022245.75 114.102867 37105016.0 130.706802 136237.890625 137.379669 153399.6875 156.148666 349569.34375 156.1539 371351.3125 156.174637 75884360.0 156.200851 426578.4375 172.972351 138645.65625 176.216553 153033.359375 198.197052 848840.8125 215.222916 21830456.0 215.238419 451131.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354164 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C11H26N4/c1-2-3-4-6-9-14-11(13)15-10-7-5-8-12/h2-10,12H2,1H3,(H3,13,14,15) INCHIAUX=QUYMBVKCYIUNCP-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354164 SCANS=11137 56.772049 7734.814941 60.056499 23628.134766 60.344971 7797.958984 65.267349 8475.110352 71.982887 118304.023438 72.081528 118257.671875 85.019173 161442.09375 90.977379 31583.357422 92.548523 35086.285156 92.554832 21765.929688 97.076447 71558.679688 114.102867 1552262.375 151.581268 10183.802734 154.729721 10344.655273 156.174652 3201910.5 176.068054 140009.546875 190.589935 10142.733398 198.195999 32412.707031 215.096512 48032.269531 215.222931 945057.75 215.244308 9553.723633 END IONS BEGIN IONS TITLE=CCMSLIB00016354165 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C11H26N4/c1-2-3-4-6-9-14-11(13)15-10-7-5-8-12/h2-10,12H2,1H3,(H3,13,14,15) INCHIAUX=QUYMBVKCYIUNCP-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354165 SCANS=11138 52.367081 2825.916016 72.081383 16235.014648 85.548027 3539.552979 91.152046 3760.166748 97.076347 9788.500977 99.761497 3403.830078 102.95755 3391.75 114.102867 102521.4375 114.454048 3472.513428 142.835266 3694.54248 156.174606 205966.328125 185.280396 3396.002441 198.596313 3418.429443 215.192093 16346.476562 215.222977 10141.674805 215.255814 10519.892578 END IONS BEGIN IONS TITLE=CCMSLIB00016354166 PEPMASS=215.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C11H26N4/c1-2-3-4-6-9-14-11(13)15-10-7-5-8-12/h2-10,12H2,1H3,(H3,13,14,15) INCHIAUX=QUYMBVKCYIUNCP-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354166 SCANS=11139 51.14904 2555.325928 60.056198 6742.176758 60.35519 2965.867188 60.528782 3076.101807 72.081383 13909.1875 76.312027 3607.637939 78.539177 3556.580811 79.382103 3283.390381 83.48761 3590.191162 92.552063 13116.182617 96.970543 3220.874756 97.064903 4519.956055 97.076462 9906.72168 97.832657 3105.735352 103.034218 3789.807861 114.102837 179061.21875 116.145042 4054.444824 149.88855 3707.648682 156.174591 365899.28125 161.13266 5282.759766 171.847733 4174.209961 215.192123 12207.05957 215.222916 97699.328125 215.255722 12761.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016354167 PEPMASS=237.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C11H26N4/c1-2-3-4-6-9-14-11(13)15-10-7-5-8-12/h2-10,12H2,1H3,(H3,13,14,15) INCHIAUX=QUYMBVKCYIUNCP-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354167 SCANS=11140 60.580231 3092.083252 62.452839 3182.324951 67.723221 3816.567627 70.777748 2957.863037 83.060951 20678.958984 84.049713 3714.660889 87.603577 3528.269775 92.552399 6226.279785 96.241089 3687.357666 97.704361 3433.383545 114.128021 13067.582031 195.182983 27365.064453 196.164032 6388.506836 196.180725 89970.859375 199.08374 7434.312012 237.16803 12575.161133 237.20462 206653.203125 237.228958 8702.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016354168 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-2-3-4-5-7-14-9(10(16)17)6-8-18-15-11(12)13/h9,14H,2-8H2,1H3,(H,16,17)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=MCNXAJPBMYKFJW-VIFPVBQESA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354168 SCANS=11141 56.050529 16582.292969 58.038071 9902.224609 58.040741 47153.308594 58.043072 4672.822754 60.056381 43926.285156 65.297127 8439.074219 69.706787 4668.085938 70.06591 60953.917969 72.045143 390400.8125 72.048508 6583.941406 74.024384 5638.588867 74.060722 63635.613281 76.051277 381442.3125 76.054672 5026.103516 79.358353 6087.448242 84.056534 13755.612305 85.101646 16280.301758 88.040031 57324.535156 92.551453 10695.076172 102.055313 64226.171875 102.128258 12960.728516 106.061432 16645.017578 111.765167 5899.491211 114.127983 80255.539062 116.07386 5840.125977 116.082169 342108.1875 116.090683 11350.631836 118.032593 20192.935547 118.036613 15180.979492 118.050117 3385806.75 118.067398 22476.021484 126.127708 13842.068359 128.14357 9704.042969 132.076447 14803.530273 140.120682 33774.808594 140.125732 31613.070312 140.143326 5366174.0 140.161438 28524.486328 140.166061 39757.402344 140.172241 13352.539062 142.060974 17131.738281 142.159195 22646.414062 148.075516 21172.990234 156.138443 58522.546875 158.117294 88817.914062 158.153809 61599.691406 160.044006 52883.128906 160.050262 49562.457031 160.071655 8467424.0 160.093964 27232.40625 160.09967 50061.632812 160.106857 19051.474609 160.130173 8826.995117 168.138275 17235.619141 179.1539 6875.416016 186.148773 1617837.625 202.143585 171637.75 204.158752 37393.363281 215.187149 45661.113281 217.201782 10735.28125 219.170456 26940.443359 243.182465 33984.3125 244.164719 11851.943359 261.134247 25688.240234 261.146118 20806.648438 261.191956 3955077.25 261.238098 20072.28125 261.249207 29604.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016354169 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-2-3-4-5-7-14-9(10(16)17)6-8-18-15-11(12)13/h9,14H,2-8H2,1H3,(H,16,17)(H4,12,13,15)/t9-/m0/s1 INCHIAUX=MCNXAJPBMYKFJW-VIFPVBQESA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354169 SCANS=11142 50.089569 9459.75293 69.657722 9805.335938 71.982986 13692.333008 76.175873 9522.139648 79.895767 9288.112305 81.029938 14028.458008 85.018707 17849.027344 85.479263 10496.180664 90.977257 26680.183594 92.052597 10016.804688 92.551567 21150.095703 98.032753 41471.890625 110.021378 23537.632812 120.77124 11217.695312 134.03241 45551.664062 140.031693 308914.21875 152.042877 77501.789062 164.042374 16168.745117 177.077896 12282.505859 181.106995 15932.273438 182.053497 613885.9375 204.605682 11046.181641 208.130478 41121.800781 222.146164 11684.671875 223.142258 44389.34375 237.169632 13131.334961 239.182877 23650.615234 265.163513 53826.894531 283.173737 1665739.375 302.104614 12071.697266 303.954773 11728.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016354170 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-2-3-4-5-7-14-11(13)15-18-8-6-9(12)10(16)17/h9H,2-8,12H2,1H3,(H,16,17)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=MKFCFAUKLXHRRH-VIFPVBQESA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354170 SCANS=11143 56.050529 16582.292969 58.038071 9902.224609 58.040741 47153.308594 58.043072 4672.822754 60.056381 43926.285156 65.297127 8439.074219 69.706787 4668.085938 70.06591 60953.917969 72.045143 390400.8125 72.048508 6583.941406 74.024384 5638.588867 74.060722 63635.613281 76.051277 381442.3125 76.054672 5026.103516 79.358353 6087.448242 84.056534 13755.612305 85.101646 16280.301758 88.040031 57324.535156 92.551453 10695.076172 102.055313 64226.171875 102.128258 12960.728516 106.061432 16645.017578 111.765167 5899.491211 114.127983 80255.539062 116.07386 5840.125977 116.082169 342108.1875 116.090683 11350.631836 118.032593 20192.935547 118.036613 15180.979492 118.050117 3385806.75 118.067398 22476.021484 126.127708 13842.068359 128.14357 9704.042969 132.076447 14803.530273 140.120682 33774.808594 140.125732 31613.070312 140.143326 5366174.0 140.161438 28524.486328 140.166061 39757.402344 140.172241 13352.539062 142.060974 17131.738281 142.159195 22646.414062 148.075516 21172.990234 156.138443 58522.546875 158.117294 88817.914062 158.153809 61599.691406 160.044006 52883.128906 160.050262 49562.457031 160.071655 8467424.0 160.093964 27232.40625 160.09967 50061.632812 160.106857 19051.474609 160.130173 8826.995117 168.138275 17235.619141 179.1539 6875.416016 186.148773 1617837.625 202.143585 171637.75 204.158752 37393.363281 215.187149 45661.113281 217.201782 10735.28125 219.170456 26940.443359 243.182465 33984.3125 244.164719 11851.943359 261.134247 25688.240234 261.146118 20806.648438 261.191956 3955077.25 261.238098 20072.28125 261.249207 29604.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016354171 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Hexanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H24N4O3/c1-2-3-4-5-7-14-11(13)15-18-8-6-9(12)10(16)17/h9H,2-8,12H2,1H3,(H,16,17)(H3,13,14,15)/t9-/m0/s1 INCHIAUX=MKFCFAUKLXHRRH-VIFPVBQESA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354171 SCANS=11144 50.089569 9459.75293 69.657722 9805.335938 71.982986 13692.333008 76.175873 9522.139648 79.895767 9288.112305 81.029938 14028.458008 85.018707 17849.027344 85.479263 10496.180664 90.977257 26680.183594 92.052597 10016.804688 92.551567 21150.095703 98.032753 41471.890625 110.021378 23537.632812 120.77124 11217.695312 134.03241 45551.664062 140.031693 308914.21875 152.042877 77501.789062 164.042374 16168.745117 177.077896 12282.505859 181.106995 15932.273438 182.053497 613885.9375 204.605682 11046.181641 208.130478 41121.800781 222.146164 11684.671875 223.142258 44389.34375 237.169632 13131.334961 239.182877 23650.615234 265.163513 53826.894531 283.173737 1665739.375 302.104614 12071.697266 303.954773 11728.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016354172 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C14H23NO2/c1-2-3-4-5-9-15-10-8-12-6-7-13(16)14(17)11-12/h6-7,11,15-17H,2-5,8-10H2,1H3 INCHIAUX=RGECJSWOZHJZSX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354172 SCANS=11145 59.842419 7692.989746 69.255997 8202.59082 76.684662 8491.577148 83.060982 13424.951172 86.097183 18527.445312 88.02211 19209.855469 91.054848 131439.578125 92.552162 20753.074219 95.060913 21512.029297 102.128159 579026.25 105.070358 11669.642578 109.065079 26741.558594 114.127998 256927.3125 114.135986 11430.022461 119.049423 194766.234375 121.065033 90309.53125 134.026947 29391.720703 137.059662 4501154.0 137.081146 26274.779297 137.087662 13620.522461 150.061646 10277.577148 151.065231 14111.073242 151.67247 11352.011719 155.092438 9285.110352 156.174683 140421.484375 183.392899 10515.456055 221.144806 22927.90625 238.089127 38827.1875 238.129333 16830.652344 238.141266 26977.269531 238.150513 19197.890625 238.180008 3378738.25 238.227448 483355.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016354173 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-2-3-4-5-8-11-9-6-7-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=KHTLTSGOFJYRHE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354173 SCANS=11146 54.35947 364886.25 57.070808 1110878.5 59.25275 413669.875 62.945862 366773.21875 65.746773 450288.21875 69.034416 950146.6875 69.101433 434908.75 83.429939 442417.5625 85.101852 3625043.25 86.056374 779412.875 86.060654 47818256.0 87.040642 1509235.125 87.044647 71172152.0 87.670013 468769.90625 92.553177 3328821.75 100.112831 642567.5625 102.122871 397833.59375 102.128143 32440048.0 102.138107 583703.1875 104.071114 508784.75 106.587852 439523.84375 117.486107 505285.71875 118.114288 571816.9375 170.139099 1042855.4375 170.153778 25652694.0 188.128754 2034340.5 188.164413 293348480.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354174 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-2-3-4-5-8-11-9-6-7-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=KHTLTSGOFJYRHE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354174 SCANS=11147 52.433552 36840.878906 52.679932 39697.015625 58.936722 45151.847656 60.155621 48015.425781 76.791283 40088.890625 81.22831 41256.863281 85.101562 141845.609375 86.060677 2579890.5 86.065521 57467.503906 87.04467 3410398.0 87.049637 68631.820312 90.708099 45999.058594 92.553703 182177.640625 97.90432 42990.644531 102.128128 1652702.0 170.1539 1288207.375 188.164413 17668488.0 188.199188 115117.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354175 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC(=O)O INCHI=InChI=1S/C10H21NO2/c1-2-3-4-5-8-11-9-6-7-10(12)13/h11H,2-9H2,1H3,(H,12,13) INCHIAUX=KHTLTSGOFJYRHE-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354175 SCANS=11148 57.070709 27477.900391 60.502651 16652.308594 75.958443 18854.738281 77.285683 15752.337891 85.101646 56694.46875 86.060654 869169.1875 86.096848 45852.679688 87.044617 1185779.5 87.050056 46403.066406 92.548264 62094.757812 92.554863 79206.390625 102.128067 598991.375 113.057991 18200.677734 132.102142 22194.167969 142.159149 152342.015625 170.153687 424555.03125 178.710037 21178.007812 188.164383 5772830.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354176 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-2-3-4-5-7-12-8-6-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MXLOXTMJEAHTMC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354176 SCANS=11149 51.395512 1339505.875 52.073421 1575090.5 61.730431 1490953.5 63.33952 1785511.875 73.316467 1620717.75 74.095284 1474309.625 77.30835 1662420.625 77.681992 1658468.875 81.951317 1821104.25 82.05378 1537571.0 83.060989 222137744.0 83.065277 2922683.5 92.481201 1642966.75 92.548538 3729369.25 92.554741 6744091.0 95.060806 72071056.0 102.127983 7080280.5 112.087463 2690056.0 114.128014 64762744.0 119.855331 1839428.625 140.063431 1901262.625 176.535339 1593421.875 194.164948 7551119.0 194.460159 1832237.125 196.18071 847959552.0 196.21788 6322682.5 204.441696 1857770.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354177 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-2-3-4-5-7-12-8-6-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MXLOXTMJEAHTMC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354177 SCANS=11150 58.557659 1842874.75 62.925541 1597008.5 70.450363 1693636.625 82.053917 2248626.25 83.06102 297998208.0 90.445709 1613282.375 92.548042 1844307.875 92.553062 3310650.25 95.06086 104072048.0 97.258926 1691284.25 101.364067 1838285.0 102.128036 11784778.0 109.513771 1953992.375 112.242416 1837650.5 114.128014 94678744.0 171.83699 1681610.875 194.165527 9403593.0 196.132812 3767791.25 196.143524 6964896.0 196.151474 6193615.5 196.180786 1105045376.0 196.218109 8090554.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354178 PEPMASS=196.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C11H21N3/c1-2-3-4-5-7-12-8-6-11-9-13-10-14-11/h9-10,12H,2-8H2,1H3,(H,13,14) INCHIAUX=MXLOXTMJEAHTMC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354178 SCANS=11151 64.756828 723384.9375 83.060989 75292656.0 92.55188 3367030.75 95.060867 22891794.0 102.128036 2055567.75 114.127991 24197460.0 127.675034 861783.875 145.324478 1004126.1875 194.164444 2398511.0 196.144409 1581256.75 196.180679 293670688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354179 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-6-9-16-13(15)17-10-7-5-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=XDDNPBHCKSOTSN-NSHDSACASA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354179 SCANS=11152 60.05648 1509401.875 61.26527 545052.8125 70.163109 631842.1875 83.575577 589382.1875 83.595757 524188.5625 84.076363 1464555.25 84.081413 24203460.0 85.065491 889857.0 86.096977 5078008.5 92.550148 1088565.0 99.092087 1402832.25 102.127968 665615.875 111.091911 2270340.5 112.075867 3532972.0 126.102623 9251460.0 127.086678 7779292.0 128.118378 16705048.0 130.086182 1065068.375 136.086899 1245061.375 144.045074 620845.0 144.113144 92134528.0 144.125107 1316083.75 154.097519 3666257.5 158.145966 546296.0 168.174591 17150064.0 170.174988 821255.875 170.190201 40307832.0 170.205231 824689.9375 172.108322 4361482.5 186.185913 666895.25 187.21875 649356.75 194.249619 700178.5 195.185944 2002645.125 196.169174 897540.3125 210.196182 3422373.0 212.211792 4528829.0 213.195877 15206870.0 214.179962 26479850.0 214.200592 1445416.375 229.238205 5201533.5 231.206818 1492615.875 237.205841 728077.6875 240.877518 682266.375 255.218552 2106654.75 256.201233 13758461.0 273.228241 257687888.0 273.288391 1754960.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354180 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-6-9-16-13(15)17-10-7-5-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=XDDNPBHCKSOTSN-NSHDSACASA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354180 SCANS=11153 56.116779 3326.895752 78.642342 3336.835205 78.647842 4136.158691 84.081398 53409.746094 86.096992 12775.80957 92.549767 10222.986328 99.091949 6912.572266 112.076248 7647.23877 113.47393 3913.304443 119.005638 4599.133301 121.064873 27740.693359 122.068108 18785.119141 126.004349 3859.549072 126.102524 17122.273438 127.086693 12491.508789 128.118225 28023.78125 130.085938 6468.083984 136.487488 4203.904297 142.158936 14410.201172 144.080841 36382.515625 144.113144 180235.03125 154.097656 5426.843262 160.075714 7922.498535 164.30574 4464.398926 168.174622 36669.257812 170.190292 82340.34375 172.095993 9881.828125 172.10907 7152.129395 174.091705 35819.824219 186.092453 10129.003906 187.224167 8963.769531 198.092331 9104.441406 199.099213 21527.6875 200.107025 12915.411133 210.196411 9238.780273 212.105576 4401.937988 212.212723 5329.876953 213.114517 7673.366699 213.195282 24377.080078 214.123184 5417.868164 214.179901 46018.332031 228.196899 6084.628418 229.238113 6473.972656 241.146759 5062.170898 244.132065 6963.539062 244.169586 38070.816406 256.169373 241771.65625 256.199127 14398.680664 256.262482 5104.966309 273.163269 23275.671875 273.22818 238640.265625 273.261292 118756.226562 273.29071 8287.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354181 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-6-9-16-13(15)17-10-7-5-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1 INCHIAUX=XDDNPBHCKSOTSN-NSHDSACASA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354181 SCANS=11154 50.997669 30456.857422 58.000561 28988.882812 63.56966 29152.101562 75.955101 30634.029297 84.417297 30304.564453 88.328102 31365.296875 90.977242 170653.59375 92.378311 30484.017578 92.550827 116699.46875 98.230461 30039.535156 106.063011 84208.617188 128.72731 35877.203125 130.521194 35937.628906 149.068909 220317.65625 150.100266 81039.226562 152.068069 63021.171875 158.96376 107187.039062 166.094925 2080122.5 166.973679 35687.347656 176.079224 2293156.0 176.095093 66176.625 177.062592 56154.6875 190.156479 33763.648438 193.043671 34863.035156 194.090149 148433.34375 235.177658 108419.15625 236.162125 564004.5 249.204712 376282.5625 251.220566 99453.3125 253.188522 188442.921875 259.188202 46735.546875 277.199554 516999.5 278.183929 346360.21875 290.24176 36014.898438 295.210022 12311082.0 295.278473 86866.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016354182 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-6-9-16-11(12(18)19)8-5-7-10-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17)/t11-/m0/s1 INCHIAUX=LTEIPLHNPIWADV-NSHDSACASA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354182 SCANS=11155 60.05648 1509401.875 61.26527 545052.8125 70.163109 631842.1875 83.575577 589382.1875 83.595757 524188.5625 84.076363 1464555.25 84.081413 24203460.0 85.065491 889857.0 86.096977 5078008.5 92.550148 1088565.0 99.092087 1402832.25 102.127968 665615.875 111.091911 2270340.5 112.075867 3532972.0 126.102623 9251460.0 127.086678 7779292.0 128.118378 16705048.0 130.086182 1065068.375 136.086899 1245061.375 144.045074 620845.0 144.113144 92134528.0 144.125107 1316083.75 154.097519 3666257.5 158.145966 546296.0 168.174591 17150064.0 170.174988 821255.875 170.190201 40307832.0 170.205231 824689.9375 172.108322 4361482.5 186.185913 666895.25 187.21875 649356.75 194.249619 700178.5 195.185944 2002645.125 196.169174 897540.3125 210.196182 3422373.0 212.211792 4528829.0 213.195877 15206870.0 214.179962 26479850.0 214.200592 1445416.375 229.238205 5201533.5 231.206818 1492615.875 237.205841 728077.6875 240.877518 682266.375 255.218552 2106654.75 256.201233 13758461.0 273.228241 257687888.0 273.288391 1754960.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354183 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexanal (known isomers: 1; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-6-9-16-11(12(18)19)8-5-7-10-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17)/t11-/m0/s1 INCHIAUX=LTEIPLHNPIWADV-NSHDSACASA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354183 SCANS=11156 56.116779 3326.895752 78.642342 3336.835205 78.647842 4136.158691 84.081398 53409.746094 86.096992 12775.80957 92.549767 10222.986328 99.091949 6912.572266 112.076248 7647.23877 113.47393 3913.304443 119.005638 4599.133301 121.064873 27740.693359 122.068108 18785.119141 126.004349 3859.549072 126.102524 17122.273438 127.086693 12491.508789 128.118225 28023.78125 130.085938 6468.083984 136.487488 4203.904297 142.158936 14410.201172 144.080841 36382.515625 144.113144 180235.03125 154.097656 5426.843262 160.075714 7922.498535 164.30574 4464.398926 168.174622 36669.257812 170.190292 82340.34375 172.095993 9881.828125 172.10907 7152.129395 174.091705 35819.824219 186.092453 10129.003906 187.224167 8963.769531 198.092331 9104.441406 199.099213 21527.6875 200.107025 12915.411133 210.196411 9238.780273 212.105576 4401.937988 212.212723 5329.876953 213.114517 7673.366699 213.195282 24377.080078 214.123184 5417.868164 214.179901 46018.332031 228.196899 6084.628418 229.238113 6473.972656 241.146759 5062.170898 244.132065 6963.539062 244.169586 38070.816406 256.169373 241771.65625 256.199127 14398.680664 256.262482 5104.966309 273.163269 23275.671875 273.22818 238640.265625 273.261292 118756.226562 273.29071 8287.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354184 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-6-9-16-11(12(18)19)8-5-7-10-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17)/t11-/m0/s1 INCHIAUX=LTEIPLHNPIWADV-NSHDSACASA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354184 SCANS=11157 50.997669 30456.857422 58.000561 28988.882812 63.56966 29152.101562 75.955101 30634.029297 84.417297 30304.564453 88.328102 31365.296875 90.977242 170653.59375 92.378311 30484.017578 92.550827 116699.46875 98.230461 30039.535156 106.063011 84208.617188 128.72731 35877.203125 130.521194 35937.628906 149.068909 220317.65625 150.100266 81039.226562 152.068069 63021.171875 158.96376 107187.039062 166.094925 2080122.5 166.973679 35687.347656 176.079224 2293156.0 176.095093 66176.625 177.062592 56154.6875 190.156479 33763.648438 193.043671 34863.035156 194.090149 148433.34375 235.177658 108419.15625 236.162125 564004.5 249.204712 376282.5625 251.220566 99453.3125 253.188522 188442.921875 259.188202 46735.546875 277.199554 516999.5 278.183929 346360.21875 290.24176 36014.898438 295.210022 12311082.0 295.278473 86866.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016354185 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-6-12-8-9(13)7-10(12)11(14)15/h9-10,13H,2-8H2,1H3,(H,14,15) INCHIAUX=GLZFIRWOGYSQHZ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354185 SCANS=11158 50.05732 68334.179688 54.039131 184808.1875 57.070801 166307.90625 57.074089 67907.8125 61.15612 89678.78125 63.532471 69227.992188 68.050194 441805.59375 75.253891 75681.96875 86.060562 1704382.25 92.549683 287432.875 95.407829 93134.84375 100.076157 1079390.875 114.055206 540633.0625 132.056244 150960.1875 132.065521 1768389.625 152.143341 1733805.75 170.12381 319262.78125 170.153839 47429052.0 170.176941 224375.96875 170.185364 417066.84375 170.191147 363605.9375 198.149399 459254.0 216.115723 538546.1875 216.159332 95583136.0 216.193146 707013.4375 216.202118 507080.5625 216.239609 140997.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016354186 PEPMASS=282.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C15H23NO4/c1-2-3-4-5-8-16-12(15(19)20)9-11-6-7-13(17)14(18)10-11/h6-7,10,12,16-18H,2-5,8-9H2,1H3,(H,19,20) INCHIAUX=WGMZANRBNFKQJG-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354186 SCANS=11159 52.216942 376805.625 59.68478 341045.875 60.159019 381428.96875 85.101913 885622.4375 88.039948 3144353.25 89.534027 397451.28125 92.549919 1059486.25 92.555054 824937.8125 94.89061 378444.84375 102.093018 407260.21875 102.128166 17558668.0 102.135033 817586.5625 107.049698 1107595.375 111.044357 1861691.875 114.127373 597823.25 123.044823 538641.6875 125.059769 486495.84375 135.044037 17422840.0 137.059921 3291463.75 139.027725 782259.875 139.038925 32738330.0 139.049973 988340.5625 140.143784 420136.8125 151.063904 507193.375 152.070602 10085371.0 158.117599 9032612.0 163.038925 10610247.0 166.086288 4304831.0 169.924316 401248.71875 181.033279 1096624.25 181.049347 23151784.0 193.948883 494356.5625 198.075424 803605.8125 200.228058 543141.125 236.164337 129687920.0 264.15976 971465.75 275.977173 447541.40625 282.169708 166533936.0 282.279175 2394664.75 295.582855 490534.6875 296.955444 559600.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354187 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-13-11(12(14)15)9-10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=HPXNBXNGIAJORH-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354187 SCANS=11160 52.029339 165312.671875 57.070889 282496.21875 68.38903 179085.875 70.103523 196350.046875 75.716698 216686.6875 76.28952 183837.65625 85.101303 216442.890625 86.060738 429653.625 86.097023 5145229.5 92.551903 523045.40625 100.112373 543077.375 114.127937 1591539.75 118.325821 188680.578125 128.143875 1197192.5 132.101776 1275239.5 136.597107 215638.015625 152.143234 465868.34375 170.139297 296948.34375 170.154266 9421902.0 170.165512 701828.125 170.190247 177327920.0 170.214386 1036652.375 170.220383 1271311.5 198.149551 267396.6875 198.222153 233992.9375 216.161728 19463514.0 216.195663 98489496.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354188 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-13-11(12(14)15)9-10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=HPXNBXNGIAJORH-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354188 SCANS=11161 52.2948 98555.046875 57.070751 145623.078125 57.564781 106107.21875 63.98539 129050.867188 64.003906 111553.34375 67.185829 142711.8125 71.281754 120517.148438 86.097023 1749565.0 92.550453 629429.0 94.676147 147089.546875 100.112343 244372.3125 105.61808 128188.96875 112.103127 108921.703125 114.128197 510582.1875 115.027412 112040.15625 119.346764 117721.703125 122.211479 130886.695312 126.118393 132219.015625 128.143356 619649.3125 132.102188 396112.84375 152.617874 122658.414062 170.159912 420541.1875 170.190201 56177360.0 182.10701 141315.296875 216.195663 31143834.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354189 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-13-11(12(14)15)9-10(2)3/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=HPXNBXNGIAJORH-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354189 SCANS=11162 54.039089 58414.089844 65.806061 25584.330078 66.400459 27475.154297 68.050339 105589.960938 69.199203 25345.384766 82.552116 25676.304688 86.060638 444653.78125 86.097061 44139.59375 92.551483 83057.484375 100.076103 278229.84375 105.051933 29011.064453 114.055313 96989.023438 114.128532 29664.357422 114.57692 25543.630859 115.409882 26197.697266 128.071213 31747.439453 132.065475 478919.96875 132.074615 43037.636719 144.65477 43459.289062 152.143188 418734.71875 158.077118 54443.140625 170.123947 97107.695312 170.15387 12503389.0 170.178879 69419.796875 170.190002 1604078.375 198.148895 119643.664062 216.103622 102177.335938 216.116028 165342.546875 216.159378 26728066.0 216.194839 878355.75 224.845779 27751.185547 END IONS BEGIN IONS TITLE=CCMSLIB00016354190 PEPMASS=224.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C9H21NO3S/c1-3-4-5-6-7-10(2)8-9-14(11,12)13/h3-9H2,1-2H3,(H,11,12,13) INCHIAUX=XGQDUEXPZALAQW-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354190 SCANS=11163 52.09164 773374.6875 54.554932 794978.25 56.032589 1197768.875 57.070789 1998253.0 58.06591 4757844.0 60.75148 794867.625 92.550789 5420540.0 94.812782 916137.75 107.195908 1073202.25 122.027161 2670631.0 124.542961 962258.375 128.143372 25340384.0 128.152252 1878447.75 138.022415 1119901.25 140.03746 129230704.0 142.159454 5399426.5 178.299301 989032.6875 190.192047 1244261.5 224.08519 3558701.75 224.13121 602351488.0 226.371704 987643.375 231.337769 1069152.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354191 PEPMASS=224.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C9H21NO3S/c1-3-4-5-6-7-10(2)8-9-14(11,12)13/h3-9H2,1-2H3,(H,11,12,13) INCHIAUX=XGQDUEXPZALAQW-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354191 SCANS=11164 56.032028 488102.40625 57.07077 658490.75 58.066051 1825748.625 58.47216 183117.125 62.04118 187789.59375 71.425423 222087.90625 85.101913 360774.9375 92.551941 1421637.125 96.995918 305564.34375 109.92482 235505.0625 121.064636 375367.3125 122.027229 1124034.25 122.06871 724703.4375 123.070877 510045.0625 128.133789 332427.875 128.143509 12304738.0 138.022064 308232.90625 140.037582 59392408.0 140.060272 389294.1875 142.159042 2242579.75 197.796127 260102.3125 224.085602 1422345.0 224.131393 261076320.0 224.166977 1327423.625 224.17717 1421540.125 224.190857 1104625.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354192 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C12H23NO4/c1-4-5-6-7-8-13-11(12(15)16)9(2)17-10(3)14/h9,11,13H,4-8H2,1-3H3,(H,15,16)/t9-,11+/m1/s1 INCHIAUX=ZQBYMLFNPCFQIG-KOLCDFICSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354192 SCANS=11165 50.19165 59483.269531 56.0504 1034653.5 57.07061 167110.140625 58.065762 108027.578125 64.642731 88009.640625 70.066017 486447.4375 70.597557 86892.640625 72.081284 360719.75 74.060562 111506.046875 79.932953 83109.390625 84.045258 80989.054688 85.101868 1749210.125 88.0765 152894.578125 98.060364 239205.859375 100.112343 119058.8125 102.055389 2265187.25 112.112373 192288.296875 114.128052 7121175.5 114.134697 83580.625 114.139847 124072.0625 115.131401 5203497.5 116.070801 1677230.375 118.065712 136043.859375 119.068962 107000.304688 128.143158 93626.757812 132.081009 945590.0 133.084381 1092611.625 140.143311 6066070.0 142.159103 948264.5625 142.489243 78530.359375 144.080811 11626466.0 145.050064 1081086.75 145.084274 18211836.0 158.153915 2780193.0 158.166504 184334.28125 164.227188 85900.484375 168.13829 4449689.5 186.113922 316239.28125 186.122208 336793.46875 186.130936 242719.46875 186.135666 477226.5 186.148819 43320452.0 200.164383 2679552.0 204.159378 4054125.25 210.147232 92780.859375 228.159897 391432.34375 243.76915 83703.734375 246.113968 3982891.25 246.1465 138738.9375 246.170364 12754161.0 246.204681 4602872.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354193 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C12H23NO4/c1-4-5-6-7-8-13-11(12(15)16)9(2)17-10(3)14/h9,11,13H,4-8H2,1-3H3,(H,15,16)/t9-,11+/m1/s1 INCHIAUX=ZQBYMLFNPCFQIG-KOLCDFICSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:835 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354193 SCANS=11166 52.47628 34967.695312 55.625801 35307.492188 56.050381 1221000.375 57.034382 76052.507812 57.070751 179094.640625 57.167271 36370.855469 58.065979 119138.53125 65.585716 39575.894531 69.99485 38915.921875 70.06591 476938.8125 72.081543 452398.09375 74.060783 180066.875 74.443779 36039.820312 83.086418 60827.460938 84.045013 115341.671875 84.081497 104665.039062 85.029022 130760.617188 85.101799 1961608.625 88.039978 38549.691406 88.076286 306151.5625 92.549179 78885.789062 92.554123 83496.484375 98.060448 267023.84375 100.112442 148682.515625 102.055397 2843553.0 102.06237 54170.003906 112.112106 224497.875 116.070892 2229892.25 120.065498 56622.738281 130.122787 174344.921875 140.143326 7027907.0 142.158997 611911.3125 144.064697 50440.136719 144.080795 93656.078125 145.0495 1130437.25 145.083984 161822.59375 158.117294 61830.054688 158.153946 2968528.0 168.138229 5346940.0 186.114243 267988.6875 186.122055 277934.84375 186.148804 46753900.0 186.18396 281511.53125 200.145554 90611.046875 200.164429 2951074.0 200.184235 56944.90625 204.159363 4711813.5 228.159195 591437.0 246.117523 92564.351562 246.16983 15397537.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354194 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C12H23NO4/c1-4-5-6-7-8-13-11(12(15)16)9(2)17-10(3)14/h9,11,13H,4-8H2,1-3H3,(H,15,16)/t9-,11+/m1/s1 INCHIAUX=ZQBYMLFNPCFQIG-KOLCDFICSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354194 SCANS=11167 50.6945 2917.237061 52.652439 3738.683105 61.527771 5845.692871 63.0121 4617.234375 83.341026 4022.495117 85.101677 4139.349609 92.547867 6768.978516 92.554039 16421.724609 96.67366 4232.554688 114.127983 52596.320312 115.13134 40930.539062 121.064987 79087.234375 132.080902 6898.617676 133.084213 8151.17627 140.142654 4500.246582 142.15892 29402.591797 144.080582 68074.609375 145.084167 111964.039062 155.077255 4175.899414 158.154099 4945.097656 168.137772 7428.611328 186.148743 260639.6875 200.164337 12588.371094 204.1595 17544.892578 228.158508 5937.02002 246.113144 1807145.75 246.167648 172075.515625 246.204681 105456.625 246.24324 12196.884766 264.123352 14238.567383 END IONS BEGIN IONS TITLE=CCMSLIB00016354195 PEPMASS=304.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H25NO6/c1-2-3-4-5-9-15-11(14(19)20)8-10-21-13(18)7-6-12(16)17/h11,15H,2-10H2,1H3,(H,16,17)(H,19,20)/t11-/m0/s1 INCHIAUX=NOLSBEIMFUBIBJ-NSHDSACASA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354195 SCANS=11168 52.420761 325353.4375 56.050301 1065445.125 70.065903 3552344.0 74.024368 1361700.5 74.060852 4058507.75 84.044907 1137265.75 85.101799 861304.375 88.039917 1841638.625 92.548424 563554.375 92.553917 735137.8125 95.631279 343297.34375 98.060081 366576.65625 101.023743 5041502.5 102.055389 14718168.0 103.039413 633243.9375 114.128014 1126477.25 120.06572 1312846.875 128.143372 473083.03125 140.143311 63787144.0 144.080811 4761182.0 158.117691 4595242.5 158.128723 334381.09375 158.153885 28189708.0 161.091705 2137115.25 168.138214 615938.4375 168.556229 346249.0625 180.42424 409374.21875 181.097198 359273.8125 186.115036 808166.5625 186.148773 117571160.0 203.055115 1291902.875 204.159348 37483832.0 258.169403 691310.625 286.167938 411727.90625 304.17514 111674736.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354196 PEPMASS=206.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccccc1 INCHI=InChI=1S/C14H23N/c1-2-3-4-8-12-15-13-11-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3 INCHIAUX=WSHLGJOWHIEBKI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354196 SCANS=11169 52.39603 753473.9375 54.179062 617905.1875 56.048649 700320.75 58.107929 631370.25 58.635769 617199.3125 76.327293 772540.8125 79.054939 1164318.5 83.943718 902821.6875 92.550201 1823037.25 92.555382 790691.5 103.055023 1956751.875 105.046852 893945.25 105.07029 258610752.0 114.128067 9593880.0 114.568207 842873.875 114.848633 764731.8125 115.382767 753140.5 122.096603 1926384.875 206.190262 377718656.0 206.230423 2754375.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354197 PEPMASS=206.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccccc1 INCHI=InChI=1S/C14H23N/c1-2-3-4-8-12-15-13-11-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3 INCHIAUX=WSHLGJOWHIEBKI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354197 SCANS=11170 59.234211 160893.640625 60.182461 164513.28125 61.029129 209562.84375 70.046227 173825.53125 79.054832 311458.625 92.551918 1102275.125 103.054893 398976.84375 105.055641 308245.90625 105.070236 57101348.0 106.477051 198997.640625 106.542908 202268.9375 114.127998 2403858.5 122.095886 346554.875 127.365067 192081.484375 136.473984 190061.265625 146.595428 185232.1875 206.14978 686797.8125 206.15947 434865.6875 206.190186 97793984.0 206.230438 725760.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354198 PEPMASS=206.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccccc1 INCHI=InChI=1S/C14H23N/c1-2-3-4-8-12-15-13-11-14-9-6-5-7-10-14/h5-7,9-10,15H,2-4,8,11-13H2,1H3 INCHIAUX=WSHLGJOWHIEBKI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354198 SCANS=11171 51.023991 384730.375 51.530842 372902.625 51.546951 651219.1875 69.467972 353150.46875 73.062721 405902.1875 76.929909 340789.40625 79.055122 698082.5625 92.551514 1574030.625 103.054878 1302554.75 105.070267 188982656.0 105.085037 1366834.125 114.127998 8238797.0 122.096313 999354.875 186.07634 450053.5625 197.082092 478864.125 206.149826 1876988.25 206.157852 1341208.625 206.190247 298575200.0 206.222443 1853310.75 206.230362 2687018.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354199 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Hexanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C16H24N2O/c1-2-3-4-5-9-17-10-8-13-12-18-16-7-6-14(19)11-15(13)16/h6-7,11-12,17-19H,2-5,8-10H2,1H3 INCHIAUX=HYGLJQGIBASWMQ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354199 SCANS=11172 58.945728 3349.101807 63.174191 3877.371094 92.549522 4289.368164 94.511017 4571.490234 114.127968 64116.886719 118.049988 14709.917969 121.064629 6260.157715 122.067947 9746.751953 124.959297 4319.897461 132.080185 5287.620117 140.143494 28356.763672 148.075439 23209.314453 160.057037 4856.196289 160.07547 311258.5625 186.14859 7168.271973 202.280807 3916.617676 243.185226 21661.234375 261.166443 9272.308594 261.194366 146438.03125 261.224548 7319.858398 END IONS BEGIN IONS TITLE=CCMSLIB00016354200 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Hexanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C16H24N2O/c1-2-3-4-5-9-17-10-8-13-12-18-16-7-6-14(19)11-15(13)16/h6-7,11-12,17-19H,2-5,8-10H2,1H3 INCHIAUX=HYGLJQGIBASWMQ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:394 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354200 SCANS=11173 76.447639 22401.029297 84.704842 27767.501953 92.552498 78756.453125 114.102821 97702.304688 114.128036 5406259.5 115.054604 62465.277344 117.057533 30913.082031 118.050034 36928.902344 122.981987 29641.382812 128.143127 36517.425781 132.080826 187724.015625 133.065125 30002.378906 134.06012 249252.515625 140.143188 90957.90625 142.065125 39702.109375 144.080902 52281.914062 148.0634 47637.203125 148.075638 2104564.25 159.06781 31104.349609 160.047714 166104.546875 160.054199 85328.390625 160.075638 24782802.0 160.102982 189528.5 174.090698 47213.277344 178.474915 25545.351562 224.131882 161702.390625 240.269699 32717.636719 244.160934 63124.226562 249.215179 26545.71875 261.195923 3307669.75 264.962799 29896.291016 275.481354 27164.408203 END IONS BEGIN IONS TITLE=CCMSLIB00016354201 PEPMASS=261.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Hexanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C16H24N2O/c1-2-3-4-5-9-17-10-8-13-12-18-16-7-6-14(19)11-15(13)16/h6-7,11-12,17-19H,2-5,8-10H2,1H3 INCHIAUX=HYGLJQGIBASWMQ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354201 SCANS=11174 60.042389 277930.15625 92.554253 790760.1875 114.128029 43248732.0 115.05452 768866.75 117.057327 510328.21875 126.15097 277580.3125 131.675568 288187.40625 132.080917 1948014.0 134.060043 2466023.5 142.065384 411521.375 148.075653 17026074.0 148.087921 574716.9375 160.032166 453491.46875 160.047836 1425053.75 160.054535 1142029.375 160.075623 210821088.0 160.102844 1322502.625 160.110779 465954.28125 195.398865 345213.625 241.070541 324711.75 244.161362 748669.875 261.166748 642879.0 261.196045 27786276.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354202 PEPMASS=210.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C8H19NO3S/c1-2-3-4-5-6-9-7-8-13(10,11)12/h9H,2-8H2,1H3,(H,10,11,12) INCHIAUX=BQWOCTACSPAIGA-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354202 SCANS=11175 52.528332 79587.9375 53.103161 46568.195312 57.070721 408247.375 85.101761 467386.125 92.547997 121206.0 92.554138 260042.890625 102.727226 66705.921875 108.011711 2117383.25 108.019119 131469.546875 114.127983 425096.5 115.259399 62153.871094 120.333458 56016.078125 126.022057 17586008.0 128.143341 615653.0625 135.994949 56064.179688 179.540115 65109.988281 210.074005 246818.390625 210.115677 44243240.0 210.157379 305198.90625 210.195496 245819.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016354203 PEPMASS=245.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H24N2/c1-2-3-4-7-11-17-12-10-14-13-18-16-9-6-5-8-15(14)16/h5-6,8-9,13,17-18H,2-4,7,10-12H2,1H3 INCHIAUX=XWZHZQNPWLWXRN-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354203 SCANS=11176 51.61652 3296.763672 56.043549 3319.113525 71.417343 3295.079346 84.075974 3962.918457 92.551376 14912.977539 105.069992 4704.312012 114.127983 411071.46875 118.065247 12474.40918 132.080673 59369.027344 144.057144 6439.132324 144.080734 974660.375 144.10434 5174.520996 184.001419 21069.902344 218.934494 3955.119141 245.145523 10311.25293 245.201141 47923.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016354204 PEPMASS=245.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H24N2/c1-2-3-4-7-11-17-12-10-14-13-18-16-9-6-5-8-15(14)16/h5-6,8-9,13,17-18H,2-4,7,10-12H2,1H3 INCHIAUX=XWZHZQNPWLWXRN-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:5614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354204 SCANS=11177 63.25692 3463.001953 64.235237 3076.833984 83.211311 3298.402588 89.243782 3985.497803 89.86496 3520.625732 92.54966 6887.405762 92.55452 4516.419434 97.126266 3342.766357 101.761703 4241.657715 114.127937 107744.390625 114.135948 5035.00293 132.080536 20458.019531 137.462448 3660.939453 140.943192 3662.27124 144.06897 5914.568359 144.080719 221619.875 144.092468 6828.52832 153.535202 3767.934326 196.732819 3677.713379 245.131592 14385.606445 245.201035 58086.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016354205 PEPMASS=245.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H24N2/c1-2-3-4-7-11-17-12-10-14-13-18-16-9-6-5-8-15(14)16/h5-6,8-9,13,17-18H,2-4,7,10-12H2,1H3 INCHIAUX=XWZHZQNPWLWXRN-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354205 SCANS=11178 54.46965 75348.078125 86.521088 85302.898438 87.033409 129039.726562 92.54821 165440.46875 92.553596 250942.421875 114.111794 185320.6875 114.128036 34970112.0 114.144402 138732.234375 115.054718 177810.703125 117.069946 138669.34375 118.065331 784907.625 128.143509 197600.3125 132.070694 213673.046875 132.080856 6007398.0 144.057251 647728.125 144.062042 465880.46875 144.080811 82251280.0 144.099655 442595.53125 144.104294 555966.125 165.481537 103544.070312 216.192032 167554.9375 236.407059 122197.546875 242.23497 101910.4375 245.20105 14761485.0 245.267487 226317.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016354206 PEPMASS=245.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H24N2/c1-2-3-4-7-11-17-12-10-14-13-18-16-9-6-5-8-15(14)16/h5-6,8-9,13,17-18H,2-4,7,10-12H2,1H3 INCHIAUX=XWZHZQNPWLWXRN-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354206 SCANS=11179 50.103748 509695.21875 52.110668 740785.8125 63.363861 540055.5625 69.242447 578363.5625 80.26339 716151.5625 81.640892 563531.0625 83.455208 725475.25 92.55014 4080907.5 108.113182 644730.9375 114.128014 145001728.0 117.069839 775255.75 118.065323 2983446.75 132.080841 24716682.0 144.057236 2775252.75 144.08075 361586144.0 144.104248 2719731.25 198.066544 682244.1875 221.596741 711982.875 245.200943 64265844.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354207 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C14H23NO/c1-2-3-4-5-11-15-12-10-13-6-8-14(16)9-7-13/h6-9,15-16H,2-5,10-12H2,1H3 INCHIAUX=BLLUZBNGVQVHKD-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354207 SCANS=11180 55.983509 27192.246094 73.691963 34848.007812 85.101723 35906.746094 90.29081 26266.236328 91.054741 80633.515625 91.859222 28843.478516 92.549843 110202.539062 93.070396 267551.53125 94.152298 34921.351562 102.121628 61094.371094 102.12812 761985.75 103.054764 94787.046875 106.015411 29361.447266 106.130203 30348.238281 119.576103 30553.658203 121.0467 116012.648438 121.051102 62968.453125 121.064987 16133884.0 121.083008 122193.179688 159.072617 30483.71875 176.127151 134701.34375 184.220627 30449.345703 202.301743 37240.515625 204.109985 34786.394531 204.175125 42102.527344 222.139404 63713.953125 222.185089 7933762.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354208 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C14H23NO/c1-2-3-4-5-11-15-12-10-13-6-8-14(16)9-7-13/h6-9,15-16H,2-5,10-12H2,1H3 INCHIAUX=BLLUZBNGVQVHKD-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354208 SCANS=11181 52.00658 3275.159424 55.055168 7358.890625 55.61985 3160.005615 58.00423 3301.797852 58.065922 5571.528809 91.054588 5376.456543 92.550507 5414.631836 93.070419 11058.140625 95.049606 4207.057129 95.060593 7736.447266 96.064133 5687.789062 102.128113 49211.109375 103.054657 4487.09082 121.064972 826829.8125 123.239372 3697.198486 127.086594 11656.354492 128.090454 6677.426758 133.910553 3682.601318 140.037537 44377.734375 140.14296 7915.229492 152.037369 32887.761719 176.126785 42861.207031 176.140015 5877.885254 222.11496 128509.523438 222.140091 41068.484375 222.184616 344826.65625 227.760086 4071.497803 END IONS BEGIN IONS TITLE=CCMSLIB00016354209 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C14H23NO/c1-2-3-4-5-11-15-12-10-13-6-8-14(16)9-7-13/h6-9,15-16H,2-5,10-12H2,1H3 INCHIAUX=BLLUZBNGVQVHKD-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch2_P2_A10.mzML:scan:1658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354209 SCANS=11182 55.389938 12763.658203 55.545658 19969.710938 56.90369 14372.389648 62.361771 14074.228516 65.039528 13771.339844 71.982803 600596.6875 74.162903 13175.089844 86.010117 25827.857422 86.015427 715765.5625 86.019402 11025.789062 90.97718 1585838.5 91.054657 42232.25 92.549873 20964.232422 93.070503 84988.546875 99.648216 14706.510742 102.128082 470326.875 103.054733 54720.492188 121.064934 7858380.5 121.082848 56115.25 158.964066 109359.710938 207.957123 80665.429688 222.114899 19623.322266 222.139816 62834.183594 222.184982 7529562.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354210 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C)C(=O)O INCHI=InChI=1S/C9H19NO2/c1-3-4-5-6-7-10-8(2)9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12) INCHIAUX=HJHSDOOIPJGRSK-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354210 SCANS=11183 56.00135 191145.28125 57.05846 303614.28125 57.070671 1406946.25 58.06599 2887397.5 78.200333 220759.09375 85.101738 1899997.75 90.05545 6418549.0 90.060654 428337.28125 92.550507 769612.875 92.555809 276258.125 98.223091 286096.875 126.897163 251003.484375 128.123596 1891410.125 128.127625 1589686.0 128.143356 253098896.0 128.15921 1584471.5 128.162918 1673949.375 128.168976 618197.8125 128.179932 388308.75 135.479767 258071.53125 140.143234 685571.625 145.017517 222623.25 169.938751 248590.609375 174.116791 952729.625 174.148636 132166600.0 174.172699 557197.875 174.179916 810129.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354211 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C)C(=O)O INCHI=InChI=1S/C9H19NO2/c1-3-4-5-6-7-10-8(2)9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12) INCHIAUX=HJHSDOOIPJGRSK-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354211 SCANS=11184 53.081242 200283.359375 56.050571 154869.390625 57.058361 264997.5625 57.070641 1315385.75 58.063351 252777.765625 58.066002 2948121.25 65.783958 204541.484375 72.081383 469810.125 74.414551 197577.921875 77.680199 177552.265625 85.101707 1862509.125 86.09713 234918.59375 90.055473 5279366.5 92.54908 392902.0 92.554031 408954.96875 105.510307 174492.359375 118.086761 338902.75 127.44693 245416.421875 128.106445 272363.15625 128.117874 513237.75 128.123581 1591698.25 128.127548 1007614.375 128.143387 218515600.0 128.159149 1417336.25 128.163132 1635194.75 128.168686 551539.0 128.174316 263607.21875 128.185806 349525.875 128.845093 313017.34375 154.524857 212612.125 156.137497 208011.21875 174.117508 864324.8125 174.123566 620770.4375 174.148682 122032616.0 174.173492 705328.1875 174.179947 810878.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016354212 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-2-3-4-5-8-15-10(11(17)18)7-6-9-16-12(13)14/h10,15H,2-9H2,1H3,(H,17,18)(H4,13,14,16) INCHIAUX=DSEDTAAGURLFNZ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354212 SCANS=11185 51.46209 64776.121094 60.053398 112412.875 60.056469 3088719.5 64.802071 124774.609375 70.065872 3720931.25 70.069267 71118.523438 72.081551 1654700.5 72.085533 110948.390625 72.312622 66914.601562 80.470032 94844.34375 84.081421 213322.734375 90.799583 66976.492188 92.551231 404387.6875 97.07634 1013422.625 98.060318 537803.875 102.127869 284491.4375 111.905411 79247.890625 112.087196 5180869.0 112.093727 60007.058594 113.071228 598012.75 114.102814 7929066.5 114.109039 121400.085938 114.128159 119836.203125 116.062668 146378.71875 116.07074 2060289.75 128.786423 75696.398438 130.097504 5674537.0 130.105438 63962.917969 140.081543 306671.5 141.065811 171595.40625 154.158875 13638394.0 156.174606 18680738.0 156.184814 247538.6875 156.230057 96249.59375 158.092255 9055780.0 172.169327 179924.890625 173.20015 95410.367188 181.169434 146376.6875 182.15361 372091.75 196.180191 199987.609375 198.196304 341900.875 199.179901 866592.9375 200.125748 247702.46875 200.164307 38481744.0 200.202789 305197.1875 213.207123 1320400.375 215.222717 608524.625 241.201996 2917159.75 241.22319 79386.890625 242.186035 1567733.75 259.155853 311729.0625 259.212555 48678220.0 259.257477 248695.265625 259.269073 356814.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354213 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-2-3-4-5-8-15-10(11(17)18)7-6-9-16-12(13)14/h10,15H,2-9H2,1H3,(H,17,18)(H4,13,14,16) INCHIAUX=DSEDTAAGURLFNZ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:4697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354213 SCANS=11186 60.056271 7491.047363 63.107571 1563.535767 69.230789 2182.110107 70.066139 2439.352783 72.081337 2229.183105 77.100922 1874.822632 92.550163 2616.944824 112.087143 12954.645508 114.102829 6369.070801 114.128036 36166.851562 119.857491 2054.516357 121.064682 15489.365234 122.06813 15086.549805 125.860947 1758.165894 128.143646 3939.791016 130.049469 3975.165527 130.097336 5157.354004 130.556244 2093.648926 131.623779 2016.402588 144.080383 8463.416992 154.158768 4281.86084 156.174469 23336.070312 158.091934 17438.966797 176.688629 2042.58374 180.311111 2100.431396 200.164154 71183.703125 213.208923 3056.110596 215.222824 2712.667725 218.112839 6337.867188 231.19574 2353.286377 241.202271 12800.982422 242.172852 10115.554688 242.211609 7178.712402 259.119293 8541.991211 259.147675 72787.421875 259.214233 245675.96875 259.242004 19570.828125 259.281006 4674.362793 262.133362 2333.957275 END IONS BEGIN IONS TITLE=CCMSLIB00016354214 PEPMASS=281.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-2-3-4-5-8-15-10(11(17)18)7-6-9-16-12(13)14/h10,15H,2-9H2,1H3,(H,17,18)(H4,13,14,16) INCHIAUX=DSEDTAAGURLFNZ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354214 SCANS=11187 55.873772 12846.712891 55.966961 10563.59082 57.615238 11207.572266 58.264309 11398.992188 66.160141 13983.02832 67.42205 10939.729492 68.295387 12815.101562 69.479828 14231.618164 82.038239 11565.613281 92.047508 31820.957031 92.552269 17403.988281 104.786774 12214.050781 135.052551 22647.990234 138.052322 195938.40625 141.796677 15199.575195 150.063568 42680.480469 152.079086 77307.828125 152.174133 15538.650391 154.158569 20173.835938 162.063583 2608787.5 163.047897 66731.171875 176.140945 181393.46875 178.082642 16162.175781 180.074127 1890874.75 194.151062 17666.326172 204.136444 39033.472656 219.148422 16708.521484 221.162109 1394403.125 222.146149 3406791.0 235.189774 27565.720703 237.204132 31402.980469 239.172714 71689.773438 263.183899 3315030.25 264.167664 197404.453125 281.131165 23865.640625 281.194427 4513766.0 281.274933 27063.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016354215 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-2-3-4-5-8-15-12(14)16-9-6-7-10(13)11(17)18/h10H,2-9,13H2,1H3,(H,17,18)(H3,14,15,16) INCHIAUX=GGVYKGKSSVPCKB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354215 SCANS=11188 51.46209 64776.121094 60.053398 112412.875 60.056469 3088719.5 64.802071 124774.609375 70.065872 3720931.25 70.069267 71118.523438 72.081551 1654700.5 72.085533 110948.390625 72.312622 66914.601562 80.470032 94844.34375 84.081421 213322.734375 90.799583 66976.492188 92.551231 404387.6875 97.07634 1013422.625 98.060318 537803.875 102.127869 284491.4375 111.905411 79247.890625 112.087196 5180869.0 112.093727 60007.058594 113.071228 598012.75 114.102814 7929066.5 114.109039 121400.085938 114.128159 119836.203125 116.062668 146378.71875 116.07074 2060289.75 128.786423 75696.398438 130.097504 5674537.0 130.105438 63962.917969 140.081543 306671.5 141.065811 171595.40625 154.158875 13638394.0 156.174606 18680738.0 156.184814 247538.6875 156.230057 96249.59375 158.092255 9055780.0 172.169327 179924.890625 173.20015 95410.367188 181.169434 146376.6875 182.15361 372091.75 196.180191 199987.609375 198.196304 341900.875 199.179901 866592.9375 200.125748 247702.46875 200.164307 38481744.0 200.202789 305197.1875 213.207123 1320400.375 215.222717 608524.625 241.201996 2917159.75 241.22319 79386.890625 242.186035 1567733.75 259.155853 311729.0625 259.212555 48678220.0 259.257477 248695.265625 259.269073 356814.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354216 PEPMASS=259.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-2-3-4-5-8-15-12(14)16-9-6-7-10(13)11(17)18/h10H,2-9,13H2,1H3,(H,17,18)(H3,14,15,16) INCHIAUX=GGVYKGKSSVPCKB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:4697 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354216 SCANS=11189 60.056271 7491.047363 63.107571 1563.535767 69.230789 2182.110107 70.066139 2439.352783 72.081337 2229.183105 77.100922 1874.822632 92.550163 2616.944824 112.087143 12954.645508 114.102829 6369.070801 114.128036 36166.851562 119.857491 2054.516357 121.064682 15489.365234 122.06813 15086.549805 125.860947 1758.165894 128.143646 3939.791016 130.049469 3975.165527 130.097336 5157.354004 130.556244 2093.648926 131.623779 2016.402588 144.080383 8463.416992 154.158768 4281.86084 156.174469 23336.070312 158.091934 17438.966797 176.688629 2042.58374 180.311111 2100.431396 200.164154 71183.703125 213.208923 3056.110596 215.222824 2712.667725 218.112839 6337.867188 231.19574 2353.286377 241.202271 12800.982422 242.172852 10115.554688 242.211609 7178.712402 259.119293 8541.991211 259.147675 72787.421875 259.214233 245675.96875 259.242004 19570.828125 259.281006 4674.362793 262.133362 2333.957275 END IONS BEGIN IONS TITLE=CCMSLIB00016354217 PEPMASS=281.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N4O2/c1-2-3-4-5-8-15-12(14)16-9-6-7-10(13)11(17)18/h10H,2-9,13H2,1H3,(H,17,18)(H3,14,15,16) INCHIAUX=GGVYKGKSSVPCKB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354217 SCANS=11190 55.873772 12846.712891 55.966961 10563.59082 57.615238 11207.572266 58.264309 11398.992188 66.160141 13983.02832 67.42205 10939.729492 68.295387 12815.101562 69.479828 14231.618164 82.038239 11565.613281 92.047508 31820.957031 92.552269 17403.988281 104.786774 12214.050781 135.052551 22647.990234 138.052322 195938.40625 141.796677 15199.575195 150.063568 42680.480469 152.079086 77307.828125 152.174133 15538.650391 154.158569 20173.835938 162.063583 2608787.5 163.047897 66731.171875 176.140945 181393.46875 178.082642 16162.175781 180.074127 1890874.75 194.151062 17666.326172 204.136444 39033.472656 219.148422 16708.521484 221.162109 1394403.125 222.146149 3406791.0 235.189774 27565.720703 237.204132 31402.980469 239.172714 71689.773438 263.183899 3315030.25 264.167664 197404.453125 281.131165 23865.640625 281.194427 4513766.0 281.274933 27063.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016354218 PEPMASS=217.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-2-3-4-5-6-12-8(10(14)15)7-9(11)13/h8,12H,2-7H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=QWWCZSKDDXPAAX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354218 SCANS=11191 54.287941 357852.84375 56.05064 239978.078125 56.227699 177328.671875 57.070751 902672.25 57.65678 207550.46875 60.045212 8279336.5 60.04829 307407.09375 72.518967 201353.265625 74.024368 2550954.5 76.040123 236428.59375 81.60965 224658.515625 84.044418 316555.0625 85.101753 12028943.0 86.004288 205790.96875 87.055862 461532.46875 88.039864 89753208.0 92.551872 1417000.625 101.071373 780230.875 102.128143 282019.09375 112.112289 3726810.0 116.034363 557772.0625 128.143433 1023590.5 133.06073 486334.53125 154.12236 6570970.0 154.134171 452607.03125 158.066864 328183.90625 158.090286 1505280.25 158.117447 291464800.0 158.14502 1877687.0 171.11879 358067.90625 171.149002 67486848.0 172.132828 1304050.375 200.127914 30032010.0 202.023666 219019.78125 217.154465 138392144.0 217.188019 633359.8125 217.198242 1087847.25 221.344543 269265.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354219 PEPMASS=239.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C10H20N2O3/c1-2-3-4-5-6-12-8(10(14)15)7-9(11)13/h8,12H,2-7H2,1H3,(H2,11,13)(H,14,15) INCHIAUX=QWWCZSKDDXPAAX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354219 SCANS=11192 50.117062 5375.956055 54.655651 5149.890625 55.393459 6414.637207 64.503342 6952.994141 83.060883 25698.189453 87.654167 6885.055176 92.550003 15062.250977 95.060913 7864.734863 110.021393 14265.885742 120.989708 41211.421875 124.110062 10765.208984 133.806931 8053.720703 136.10965 166890.625 138.016098 624851.8125 150.125336 30592.320312 154.120316 40001.492188 166.057358 9421.272461 166.550522 6851.164062 180.09935 1585427.75 194.116119 9018.9375 194.165131 169134.0 195.146973 32373.46875 196.180527 11742.455078 198.110733 17243.542969 204.099319 19463.533203 206.849884 7358.651367 221.126434 18172.195312 231.086304 7577.626465 239.136246 1496924.25 240.170273 108663.109375 259.357635 8184.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016354220 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4/c1-2-3-4-5-6-11-8(10(14)15)7-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=PYDOKXUMDNRVSO-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354220 SCANS=11193 54.53381 293253.46875 57.070782 750707.375 60.045238 1593520.375 63.23439 201715.40625 74.024307 1855572.5 84.044899 622186.0 85.10173 8307435.5 88.039818 37649500.0 90.143623 212993.5625 92.550003 453161.40625 102.055237 3144491.5 112.112167 2386032.75 116.034363 3673338.0 119.05751 180922.84375 127.254333 196758.21875 134.044708 3987895.5 154.122375 2146672.25 158.090958 661600.0 158.096252 941553.25 158.117371 144415632.0 159.12056 390011.75 172.132935 76485728.0 172.163757 604271.25 200.128708 593832.0 218.094803 790774.5625 218.138397 124491464.0 218.194473 435459.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354221 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-2-3-4-5-8-12-9(11(15)16)6-7-10(13)14/h9,12H,2-8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=NORTYRLVRZEBKW-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354221 SCANS=11194 52.009312 14837.899414 52.666458 17229.302734 53.78595 25995.392578 56.050591 39771.6875 57.07069 165547.703125 58.037651 73323.171875 70.066193 58639.105469 74.024834 20721.636719 84.044952 3991688.0 84.081398 27771.373047 85.023613 25588.707031 85.028954 769256.0 85.034286 24992.732422 85.042877 42273.234375 85.048264 392918.21875 85.053017 34053.355469 85.1017 296122.25 86.03215 41427.109375 86.105087 62109.972656 92.550217 34180.949219 98.060417 3001521.5 99.057518 39270.691406 99.063652 409970.40625 102.048317 20294.695312 102.050209 14935.356445 102.05529 773092.875 102.06221 21480.345703 102.128067 761835.3125 103.039093 30806.384766 103.058693 78319.695312 103.131477 71553.25 112.039673 25423.193359 116.07058 272530.625 124.678543 20319.970703 130.024063 25293.832031 130.029617 99296.976562 130.049866 13985545.0 130.065552 61798.648438 130.070251 91801.8125 130.086395 49457.417969 131.024628 39502.507812 131.034027 481094.15625 131.053391 4955150.0 140.143234 358284.78125 141.146545 146139.46875 148.06012 314960.375 155.16217 26192.033203 168.108765 32766.728516 168.138092 5705408.5 169.141556 4856787.5 172.133545 26908.509766 173.136169 82907.6875 185.164749 272449.9375 186.083557 23537.003906 186.113739 142438.265625 186.14888 21765994.0 186.167404 2704470.5 186.184219 119444.625 187.15242 106621.179688 214.143448 4337289.0 215.10434 61075.898438 215.146942 10940292.0 230.463028 23302.980469 232.064514 26843.507812 232.079269 40585.390625 232.092255 63205.433594 232.105759 246213.25 232.115723 148448.40625 232.126968 107366.742188 232.137024 566314.1875 232.153717 30468018.0 232.17363 6035310.0 232.203476 189806.171875 232.213959 34020.492188 232.221268 20279.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016354222 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-5-8-13-9(11(15)16)6-7-10(12)14/h9,13H,2-8H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=CISIRKZBYLOURK-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354222 SCANS=11195 53.339371 18313.931641 53.535198 35178.085938 57.070801 60554.417969 57.791618 25216.572266 62.315681 22379.546875 65.563728 20917.019531 67.426682 20096.107422 84.039757 57738.265625 84.044937 1951575.5 85.028839 217268.109375 85.101677 91863.53125 89.726982 21723.179688 92.546944 21978.332031 92.552612 58779.949219 98.060417 1385173.0 102.055229 345416.375 102.128014 214716.875 111.645233 21447.613281 112.039589 45176.761719 130.006439 40690.09375 130.024078 40516.164062 130.029495 112213.03125 130.049835 17263592.0 130.065536 89066.578125 130.070145 100309.476562 130.087631 27357.019531 134.089539 20402.951172 138.129303 23740.078125 140.142975 319137.84375 168.108658 55226.410156 168.138062 8801360.0 172.133087 30296.984375 185.164612 4815249.5 186.148575 234621.4375 214.100571 129639.59375 214.110718 79977.78125 214.143387 17629136.0 214.185699 114832.054688 231.122589 80582.265625 231.169968 13736084.0 231.207001 67645.125 231.217896 82690.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016354223 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-5-8-13-9(11(15)16)6-7-10(12)14/h9,13H,2-8H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=CISIRKZBYLOURK-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354223 SCANS=11196 51.3783 46654.34375 52.992451 38477.523438 53.53513 135470.3125 56.050461 63704.15625 57.070641 247567.078125 57.562881 44613.320312 57.791618 111361.203125 69.03434 50622.816406 70.066002 125287.054688 84.044952 6771116.5 84.081306 150566.796875 85.028969 889921.5625 85.101738 518764.34375 92.550377 227848.046875 95.013092 81237.257812 95.82222 45454.949219 98.051224 75715.25 98.060432 4995865.0 102.055313 1359123.0 102.128036 918619.25 102.713081 49281.003906 112.039558 185581.609375 114.726753 41924.015625 122.347603 62125.726562 124.101028 47779.832031 130.012024 97134.460938 130.029633 429250.71875 130.049881 64618408.0 130.065598 295918.84375 130.070206 446488.78125 130.076004 161487.984375 130.086075 260771.90625 140.143234 1069334.25 140.153915 62753.160156 145.393829 47896.632812 154.158905 202443.484375 168.082367 55523.882812 168.108856 219787.03125 168.138107 32524992.0 168.168198 237651.109375 168.175018 112054.078125 168.184982 62319.613281 172.133087 464279.0 185.164658 18521200.0 186.148407 619495.6875 213.15918 101325.664062 214.063919 88189.226562 214.100616 450342.75 214.110336 336964.28125 214.143463 65456332.0 214.177444 737651.125 214.185486 136960.53125 214.192505 43964.792969 214.199081 143067.8125 231.122131 327072.75 231.170044 47394512.0 231.20755 465036.09375 231.218033 264013.28125 232.152115 52458.597656 238.740265 48782.640625 252.992188 51354.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016354224 PEPMASS=253.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-5-8-13-9(11(15)16)6-7-10(12)14/h9,13H,2-8H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=CISIRKZBYLOURK-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354224 SCANS=11197 52.77869 2714.052002 58.78479 2991.317139 85.048721 2957.782959 92.549553 2946.515625 97.223053 3483.779297 121.064972 7379.272949 122.067703 4308.51709 124.03701 130704.742188 128.143753 3559.191162 141.14653 4374.336426 149.511856 3264.018555 152.03183 73365.507812 156.174622 10944.033203 159.120667 9843.682617 182.113693 3194.780029 187.151978 6218.660645 187.216995 3774.806641 191.151306 19602.880859 195.169281 5766.01123 207.146576 8480.023438 208.130234 11319.524414 209.162827 10348.160156 210.115845 11119.922852 212.108566 5858.288574 212.125351 10626.131836 217.889771 3379.549316 235.092331 12457.68457 235.141434 1734222.0 235.178772 6805.1875 235.190475 13403.020508 236.125336 382220.875 245.170319 3768.189209 253.151825 1030855.0 253.263794 6026.317871 254.135605 21380.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016354225 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-2-3-4-5-6-9-7-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=DAQPDSNNUNDKNX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354225 SCANS=11198 50.177052 19879.46875 57.070782 211990.1875 67.21347 21421.742188 68.869301 18974.216797 76.039978 1007197.375 76.043404 14176.951172 76.314072 20314.158203 85.101707 355889.21875 92.548958 34980.644531 92.554092 32667.964844 108.631828 25503.210938 108.954559 28314.207031 114.111687 48396.742188 114.127922 8806379.0 114.144287 47411.328125 132.084106 58485.101562 150.996323 24329.724609 160.133011 9748702.0 160.160187 65289.949219 160.168655 37911.234375 177.746552 23114.666016 END IONS BEGIN IONS TITLE=CCMSLIB00016354226 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(=O)O INCHI=InChI=1S/C8H17NO2/c1-2-3-4-5-6-9-7-8(10)11/h9H,2-7H2,1H3,(H,10,11) INCHIAUX=DAQPDSNNUNDKNX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354226 SCANS=11199 57.068031 37009.972656 57.070728 448072.28125 59.513451 18557.824219 62.00573 22282.84375 76.039993 1857621.5 78.475113 19688.798828 83.085854 30358.302734 85.101753 604608.6875 92.553413 57592.238281 114.127968 14445242.0 114.144539 81921.945312 160.105057 91704.09375 160.133057 15277465.0 160.160217 105409.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354227 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H26N2O3/c1-4-5-6-7-8-14-9-11(16)15-12(10(2)3)13(17)18/h10,12,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DJSSPUNIQXFGJM-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354227 SCANS=11200 52.041351 14110.924805 56.31258 16952.240234 58.435951 16963.132812 59.59808 16546.865234 72.081467 125996.242188 75.415283 19646.625 92.551567 55769.429688 112.075844 46687.171875 112.111992 38838.886719 114.127937 12040764.0 114.144676 73576.882812 118.086472 235253.6875 128.143402 99617.429688 129.102478 41961.132812 129.146835 86076.210938 134.095398 20140.609375 142.159805 26697.376953 154.159363 59440.953125 158.059494 26115.806641 158.117249 71866.304688 160.133026 21648.382812 174.148849 40475.203125 175.152023 70188.601562 200.164597 137856.46875 213.19603 389172.25 213.240082 270645.03125 235.098083 20020.560547 237.488617 22572.542969 241.16893 56300.234375 241.226486 22728.541016 252.065994 29169.597656 259.201416 6911729.0 259.243286 1277109.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354228 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C13H26N2O3/c1-4-5-6-7-8-14-9-11(16)15-12(10(2)3)13(17)18/h10,12,14H,4-9H2,1-3H3,(H,15,16)(H,17,18)/t12-/m0/s1 INCHIAUX=DJSSPUNIQXFGJM-LBPRGKRZSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354228 SCANS=11201 55.683449 31373.443359 59.322338 32397.101562 69.397697 34119.476562 72.08152 240061.78125 85.101517 38412.730469 92.550484 237095.71875 101.315727 31521.191406 114.12796 25394616.0 114.144508 149050.546875 118.086349 650640.625 129.102432 89590.46875 160.132553 54539.320312 161.036438 34317.585938 163.266449 43810.320312 205.303238 38808.996094 210.379471 39119.070312 213.195984 832377.5625 259.128357 51256.15625 259.201294 17003638.0 259.245575 231175.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016354229 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H21N3O2/c1-2-3-4-5-6-14-11(12(16)17)7-10-8-13-9-15-10/h8-9,11,14H,2-7H2,1H3,(H,13,15)(H,16,17) INCHIAUX=IFYIDELBSLTUDX-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354229 SCANS=11202 51.528599 290063.125 54.376629 262968.0625 56.06205 296395.1875 58.280769 339029.9375 58.310089 307943.40625 60.041401 416380.28125 61.476681 317837.0625 74.26973 314404.84375 82.053581 777649.4375 83.060966 18038734.0 83.065086 207337.828125 89.871239 315504.59375 92.553352 677284.3125 93.236366 302595.5 95.060753 7977849.5 100.112198 704589.9375 102.127823 614409.5625 109.063553 961869.0 110.071617 3167867.75 114.127792 3549457.75 124.086983 3722020.75 139.050034 543800.625 155.777634 331905.3125 158.11734 803997.9375 177.138062 423668.03125 194.128662 1318596.375 194.165009 199939904.0 194.193405 1044979.5625 194.201996 1334423.375 196.180649 13484791.0 222.159668 1103093.0 240.119125 1210114.0 240.170227 112779512.0 240.914246 349251.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354230 PEPMASS=202.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C10H19NOS/c1-2-3-4-5-7-11-9-6-8-13-10(9)12/h9,11H,2-8H2,1H3/t9-/m0/s1 INCHIAUX=HXFLCKAPMAAGRW-VIFPVBQESA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354230 SCANS=11203 52.536579 88456.070312 55.055241 119466.21875 56.050209 1195521.75 56.138168 95865.25 57.07082 466766.15625 60.186199 108491.734375 62.008919 104537.15625 66.94838 107262.890625 70.06617 426902.78125 72.081573 292217.3125 73.011421 438374.84375 85.101723 489822.21875 86.097023 296802.46875 90.02935 158581.859375 90.037712 5921369.0 92.548042 136271.265625 92.553093 221011.703125 100.033798 125864.484375 100.112953 233528.78125 101.005829 1575762.625 102.037613 187081.984375 102.127991 314339.6875 104.046173 165687.796875 104.053192 3722385.0 104.059738 233152.046875 112.11261 238799.84375 114.037514 334375.59375 116.052727 177647.359375 118.032471 858599.5 118.087578 133295.0625 128.14357 568787.4375 140.134857 194345.671875 140.143219 12896407.0 144.416962 140476.5 150.128113 232295.15625 156.084198 138447.34375 156.174591 17102242.0 173.01767 119488.539062 173.032028 197732.453125 174.07338 272780.21875 174.082367 346640.84375 174.090332 638674.9375 174.099823 1945922.625 174.10611 1928732.75 174.130966 265657568.0 174.156097 1020807.4375 174.162582 1774508.375 174.171387 681086.0625 174.180573 242507.71875 174.197845 247303.140625 175.237808 198390.546875 184.115158 3717167.0 202.125763 56094392.0 202.179977 8282421.0 202.19397 99969.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354231 PEPMASS=216.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H25NO2/c1-4-6-7-8-9-13-11(12(14)15)10(3)5-2/h10-11,13H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m0/s1 INCHIAUX=NQKCGULXGNYYOM-QWRGUYRKSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354231 SCANS=11204 52.221931 46038.097656 54.048161 65315.609375 57.0709 51912.925781 66.77301 67905.859375 69.070641 223661.59375 70.066002 91811.734375 70.428833 52712.597656 85.101692 210960.5625 86.091728 101247.65625 86.096916 1883430.875 100.112389 820309.0 102.127998 223961.875 114.127708 147747.171875 128.143173 218754.265625 129.146622 258149.140625 132.10173 270066.0625 142.15831 169903.296875 144.141708 55732.402344 147.969345 69730.132812 157.133621 331961.90625 170.126038 110892.15625 170.152649 124059.210938 170.159225 581779.0625 170.165939 333291.8125 170.190048 80127792.0 170.214264 525583.5625 170.220123 602826.3125 170.229446 217813.484375 170.246353 121250.96875 171.1483 357019.40625 174.148453 142998.40625 175.151718 486423.0625 188.146042 582710.375 216.142014 653291.5 216.16095 298321.0625 216.195496 40858952.0 216.228973 210215.328125 216.238373 230939.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016354232 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C12H25NO2/c1-4-6-7-8-9-13-11(12(14)15)10(3)5-2/h10-11,13H,4-9H2,1-3H3,(H,14,15)/t10-,11-/m0/s1 INCHIAUX=NQKCGULXGNYYOM-QWRGUYRKSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354232 SCANS=11205 54.048161 465533.875 57.058411 233574.953125 57.070721 494415.1875 69.070648 1549471.25 70.066437 544142.25 73.065742 201670.59375 77.971977 186132.140625 84.081848 343430.875 85.101593 740521.4375 85.609291 162062.140625 86.091667 367456.4375 86.096977 8905838.0 86.101158 131696.1875 92.55191 351699.5625 100.112473 4261630.5 102.128197 1307562.75 114.127968 586333.5625 128.106918 224195.890625 128.143509 621103.4375 132.101746 1288306.5 142.158997 461232.0625 169.125198 267036.0625 170.142593 476440.25 170.151184 1007684.375 170.159775 2889458.5 170.166229 1786012.0 170.19017 409410080.0 170.214355 2400288.25 170.220505 2773891.25 170.229218 936825.6875 170.246353 252169.578125 171.265213 222198.015625 198.185074 431982.75 216.152603 1647295.125 216.160965 1430266.375 216.195648 228438384.0 216.22937 1063904.375 216.239243 1646002.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354233 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-6-9-14-10-7-5-8-11(13)12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=VKDVPYPOGNQPIF-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354233 SCANS=11206 50.500191 45490.039062 53.544338 64453.425781 69.149773 54242.875 84.081367 14892463.0 85.065353 106490.695312 85.101807 60940.792969 86.097076 248685.625 92.552788 143427.328125 95.049683 75397.757812 98.096809 245408.875 102.091553 84923.960938 102.128098 678314.25 111.261276 60168.472656 112.076073 541138.4375 113.060043 68112.492188 124.81369 60011.585938 130.086243 8987563.0 130.214066 54471.457031 145.565399 51280.015625 168.1745 15903640.0 170.190109 204277.84375 185.201172 489222.8125 186.185089 1220376.875 195.185135 365866.15625 196.168625 72170.171875 204.277145 63226.691406 213.195938 2923471.0 213.213623 54268.195312 214.179855 30787434.0 214.222382 236994.9375 231.206436 20093918.0 242.863251 77622.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016354234 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-6-9-14-10-7-5-8-11(13)12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=VKDVPYPOGNQPIF-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354234 SCANS=11207 61.241909 4055.090332 63.295719 16079.017578 63.298882 8147.259766 71.982826 118652.375 86.015419 245382.125 86.020851 7136.924805 92.547394 8497.916992 92.553337 16246.853516 121.064194 4270.772949 134.057434 18638.865234 152.068069 361087.25 152.08609 5703.041992 160.840576 4015.38916 163.035385 5158.123535 187.368256 4520.922852 207.183029 43331.15625 221.152664 4620.104004 235.140793 13727.501953 235.177963 87147.421875 236.161957 150272.625 239.581802 3889.860352 242.647171 4437.753418 253.086655 7525.650879 253.11676 18042.632812 253.133408 45909.578125 253.144653 44398.023438 253.188324 7198596.5 253.232178 34257.121094 253.243607 53705.414062 253.258789 17808.404297 253.274872 7486.382324 271.197968 5559.174805 END IONS BEGIN IONS TITLE=CCMSLIB00016354235 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-7-10-14-11(12(15)16)8-5-6-9-13/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=NBGWBPVVUGHPEB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354235 SCANS=11208 50.500191 45490.039062 53.544338 64453.425781 69.149773 54242.875 84.081367 14892463.0 85.065353 106490.695312 85.101807 60940.792969 86.097076 248685.625 92.552788 143427.328125 95.049683 75397.757812 98.096809 245408.875 102.091553 84923.960938 102.128098 678314.25 111.261276 60168.472656 112.076073 541138.4375 113.060043 68112.492188 124.81369 60011.585938 130.086243 8987563.0 130.214066 54471.457031 145.565399 51280.015625 168.1745 15903640.0 170.190109 204277.84375 185.201172 489222.8125 186.185089 1220376.875 195.185135 365866.15625 196.168625 72170.171875 204.277145 63226.691406 213.195938 2923471.0 213.213623 54268.195312 214.179855 30787434.0 214.222382 236994.9375 231.206436 20093918.0 242.863251 77622.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016354236 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Hexanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-7-10-14-11(12(15)16)8-5-6-9-13/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=NBGWBPVVUGHPEB-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354236 SCANS=11209 61.241909 4055.090332 63.295719 16079.017578 63.298882 8147.259766 71.982826 118652.375 86.015419 245382.125 86.020851 7136.924805 92.547394 8497.916992 92.553337 16246.853516 121.064194 4270.772949 134.057434 18638.865234 152.068069 361087.25 152.08609 5703.041992 160.840576 4015.38916 163.035385 5158.123535 187.368256 4520.922852 207.183029 43331.15625 221.152664 4620.104004 235.140793 13727.501953 235.177963 87147.421875 236.161957 150272.625 239.581802 3889.860352 242.647171 4437.753418 253.086655 7525.650879 253.11676 18042.632812 253.133408 45909.578125 253.144653 44398.023438 253.188324 7198596.5 253.232178 34257.121094 253.243607 53705.414062 253.258789 17808.404297 253.274872 7486.382324 271.197968 5559.174805 END IONS BEGIN IONS TITLE=CCMSLIB00016354237 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-3-4-5-6-8-12-10(11(13)14)7-9-15-2/h10,12H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1 INCHIAUX=AQGPJOBMCFDRBW-JTQLQIEISA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354237 SCANS=11210 50.205711 36594.132812 50.66116 26252.630859 52.317211 34945.382812 55.05529 42878.367188 56.04781 52648.34375 56.050251 836454.0625 57.034351 52587.121094 57.070621 293968.9375 57.07299 25390.253906 58.292049 28312.753906 58.537071 219777.890625 58.995991 36083.046875 59.157291 28042.931641 61.008598 88700.015625 61.011391 2106324.75 62.75634 29516.265625 68.050117 35647.480469 70.065804 783285.9375 73.008087 21566.583984 73.011307 1058291.25 73.015381 38617.828125 74.024261 79974.726562 74.060623 155109.15625 74.990662 70595.5625 75.0271 210601.953125 77.006126 104443.171875 78.419052 28600.677734 83.086243 86051.0 84.045036 63365.035156 84.081497 73498.070312 85.011391 72029.25 85.02887 684348.625 85.033638 64986.304688 85.101753 470750.15625 87.026817 3393869.25 87.044533 71863.335938 88.039787 252033.640625 89.042503 232863.734375 90.037682 3255096.0 91.02166 115904.117188 92.549622 35220.507812 98.097343 40622.792969 98.343697 32810.789062 100.021927 439207.75 101.005867 113221.054688 102.037209 45024.277344 102.048851 65314.71875 102.055382 933853.9375 102.128052 1463378.25 104.045921 86489.8125 104.053146 3626112.25 105.000893 480092.34375 105.037209 929106.25 114.037331 124807.859375 114.12841 199622.171875 115.021378 113810.296875 116.053459 187863.21875 118.032387 494052.5 118.068359 175373.34375 126.127953 77249.679688 128.143295 257726.921875 130.157455 37987.753906 130.524689 34758.9375 132.047653 519286.59375 132.294464 49639.621094 132.992767 72576.796875 132.998947 69842.453125 133.004929 156785.71875 133.010696 486000.40625 133.015015 335226.25 133.031723 66384424.0 133.048401 447541.0 133.052551 484037.375 133.058945 176681.875 133.076111 71188.617188 133.100769 57389.878906 133.774948 59840.496094 140.120285 285961.46875 140.143204 39987680.0 140.165741 219686.875 141.073212 43443.425781 150.058167 969005.5625 150.127869 85981.15625 155.08963 72237.757812 156.083725 102279.6875 158.117371 441040.78125 158.153702 109480.664062 166.550201 34193.691406 168.138153 104247.84375 172.132645 194397.8125 173.027267 61608.640625 173.980362 39649.578125 174.073288 84416.132812 174.082016 103585.742188 174.091019 177849.078125 174.099548 627303.5 174.105911 478918.15625 174.130951 84787264.0 174.15593 491019.21875 174.162231 579955.5 174.171692 222383.640625 174.180008 103336.25 174.197739 69601.289062 175.245026 62592.953125 184.11528 4710203.5 186.148682 9415667.0 188.110901 360255.375 188.11908 255335.25 188.146515 53896128.0 188.181885 299902.21875 189.39801 54041.089844 200.164429 547185.8125 202.12587 1194452.125 216.141251 651646.5625 232.136047 58843.378906 232.433334 84938.84375 234.035568 57855.113281 234.060486 104440.515625 234.074875 150312.921875 234.089142 243453.234375 234.102829 796688.5 234.112762 585119.8125 234.151917 112760672.0 234.19072 581357.875 234.200684 783214.5 234.215225 287321.59375 234.228439 140254.4375 234.255707 67900.460938 235.89032 84069.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016354238 PEPMASS=234.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C11H23NO2S/c1-3-4-5-6-8-12-10(11(13)14)7-9-15-2/h10,12H,3-9H2,1-2H3,(H,13,14)/t10-/m0/s1 INCHIAUX=AQGPJOBMCFDRBW-JTQLQIEISA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354238 SCANS=11211 56.050419 2247482.75 57.07093 773070.8125 58.53714 1088505.875 61.008579 1289822.125 61.011398 9684210.0 70.065903 3906302.75 74.0606 570146.0 75.026962 850457.75 75.321129 625995.5625 77.143211 705901.1875 85.0289 3675043.25 85.101807 863008.0625 87.02179 994256.8125 87.026871 14953999.0 88.039902 814938.875 91.49369 618482.9375 92.549637 3574169.0 102.055183 3837997.5 102.128166 1710772.75 104.0532 7579345.0 105.000717 2317971.75 105.037239 5002271.5 114.128036 724742.0625 118.068283 1214697.875 133.010956 2673009.0 133.031723 349651712.0 133.048294 1391235.5 133.05275 2548332.0 140.143219 180205712.0 150.05806 3089444.5 154.709534 620355.4375 158.117493 2133222.75 160.232315 734234.0 164.493942 705356.375 186.148727 54235320.0 188.111404 2034282.375 188.119659 2125731.25 188.133514 5680001.0 188.14653 333488512.0 188.181503 1978895.125 212.185486 662781.375 215.006454 674778.6875 234.089859 1025650.0 234.103226 3340199.75 234.151932 476326112.0 234.189606 1949014.375 234.201141 3146681.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354239 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-2-3-4-5-8-13-9-6-7-10(12)11(14)15/h10,13H,2-9,12H2,1H3,(H,14,15) INCHIAUX=VHLDJEJFODVEQF-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354239 SCANS=11212 50.040581 42928.433594 59.78928 34063.429688 59.867741 40402.566406 68.063927 35772.828125 70.065857 5545140.0 70.06884 94968.085938 71.98275 548609.0 77.718353 32808.183594 84.08136 173403.890625 85.10157 45966.519531 86.015381 722414.8125 90.977203 137612.5 92.552307 73873.867188 98.060463 46378.460938 102.128067 1622983.875 102.134888 70671.085938 115.087051 51909.472656 116.070824 8166665.0 131.600754 37016.699219 154.132889 64617.386719 154.158859 11287578.0 158.118073 56166.390625 162.569809 46183.828125 171.184998 79870.101562 172.169083 88083.609375 176.065674 185838.34375 181.169144 112256.75 196.142029 42593.796875 199.180298 8070389.0 200.125824 176392.796875 200.164291 24040600.0 200.202393 163539.25 217.190811 5945195.0 217.213196 59900.042969 228.708725 41521.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016354240 PEPMASS=239.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-2-3-4-5-8-13-9-6-7-10(12)11(14)15/h10,13H,2-9,12H2,1H3,(H,14,15) INCHIAUX=VHLDJEJFODVEQF-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354240 SCANS=11213 65.808449 20145.765625 88.122093 16985.730469 92.550194 60324.6875 112.44236 16016.473633 120.272919 16756.824219 138.016235 22550.644531 138.052414 2838762.25 140.897385 19053.9375 151.429855 16750.212891 169.514572 20844.662109 176.065292 111573.757812 176.141266 99783.570312 180.098862 31992.089844 204.977386 18141.570312 221.162048 596730.6875 222.146271 2127121.25 236.913193 23708.916016 239.123703 25841.992188 239.133331 69426.226562 239.144684 32956.757812 239.172653 7096372.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354241 PEPMASS=217.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-2-3-4-5-9-13-10(11(14)15)7-6-8-12/h10,13H,2-9,12H2,1H3,(H,14,15) INCHIAUX=TZWZKDXHXZSRGL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354241 SCANS=11214 50.040581 42928.433594 59.78928 34063.429688 59.867741 40402.566406 68.063927 35772.828125 70.065857 5545140.0 70.06884 94968.085938 71.98275 548609.0 77.718353 32808.183594 84.08136 173403.890625 85.10157 45966.519531 86.015381 722414.8125 90.977203 137612.5 92.552307 73873.867188 98.060463 46378.460938 102.128067 1622983.875 102.134888 70671.085938 115.087051 51909.472656 116.070824 8166665.0 131.600754 37016.699219 154.132889 64617.386719 154.158859 11287578.0 158.118073 56166.390625 162.569809 46183.828125 171.184998 79870.101562 172.169083 88083.609375 176.065674 185838.34375 181.169144 112256.75 196.142029 42593.796875 199.180298 8070389.0 200.125824 176392.796875 200.164291 24040600.0 200.202393 163539.25 217.190811 5945195.0 217.213196 59900.042969 228.708725 41521.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016354242 PEPMASS=239.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Hexanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C11H24N2O2/c1-2-3-4-5-9-13-10(11(14)15)7-6-8-12/h10,13H,2-9,12H2,1H3,(H,14,15) INCHIAUX=TZWZKDXHXZSRGL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354242 SCANS=11215 65.808449 20145.765625 88.122093 16985.730469 92.550194 60324.6875 112.44236 16016.473633 120.272919 16756.824219 138.016235 22550.644531 138.052414 2838762.25 140.897385 19053.9375 151.429855 16750.212891 169.514572 20844.662109 176.065292 111573.757812 176.141266 99783.570312 180.098862 31992.089844 204.977386 18141.570312 221.162048 596730.6875 222.146271 2127121.25 236.913193 23708.916016 239.123703 25841.992188 239.133331 69426.226562 239.144684 32956.757812 239.172653 7096372.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354243 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-2-3-4-8-11-16-14(15(17)18)12-13-9-6-5-7-10-13/h5-7,9-10,14,16H,2-4,8,11-12H2,1H3,(H,17,18) INCHIAUX=CFGAWSDXNVHOFG-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354243 SCANS=11216 51.042919 154507.453125 54.433331 50992.167969 54.81665 58132.648438 56.891029 49341.648438 57.070728 88245.898438 62.543999 159897.75 73.257027 66381.625 79.055054 68356.359375 85.101479 133468.53125 88.039673 280642.40625 91.055122 86268.59375 92.553238 143235.5625 102.128036 486931.6875 103.054512 969008.0625 105.070358 428257.34375 107.049278 772751.1875 114.127876 208434.453125 115.874359 62739.0 120.080879 8584958.0 120.087769 98165.945312 120.090103 75074.9375 131.038971 97322.289062 131.049011 2310099.0 134.096222 3004389.0 140.143066 228063.3125 149.059616 443976.59375 158.117386 1289722.375 162.091034 229816.40625 166.086121 887700.875 186.148392 240002.84375 204.134979 500309.15625 204.14238 416553.625 204.174423 71813568.0 204.205994 441099.96875 204.214279 537042.375 204.225418 154445.78125 223.594666 66826.71875 224.470276 75691.703125 232.16893 278784.0 239.950989 66891.851562 250.125397 328196.3125 250.179657 55721212.0 250.233994 368604.4375 250.248032 114628.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016354244 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-2-3-4-8-11-16-14(15(17)18)12-13-9-6-5-7-10-13/h5-7,9-10,14,16H,2-4,8,11-12H2,1H3,(H,17,18) INCHIAUX=CFGAWSDXNVHOFG-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354244 SCANS=11217 50.621189 335361.78125 50.623981 325075.75 51.0429 843542.3125 53.155491 299158.5625 53.652828 422384.84375 56.81612 289446.25 57.070751 609499.6875 60.339901 327752.46875 62.543812 646570.3125 62.875778 386331.0 77.039413 440632.75 77.402611 428929.5 85.101707 567019.0625 88.039818 1499166.125 92.550438 868376.6875 93.028648 445602.6875 102.128189 2070536.5 103.054413 5628869.5 105.07032 2479327.0 107.049362 3791896.25 109.532242 409975.53125 114.12812 1212579.25 120.080917 42907696.0 120.087692 501189.96875 131.049133 12804338.0 131.059235 624446.4375 134.09642 15193775.0 149.059708 3321705.75 158.117569 5520027.5 162.090973 1269316.25 166.085968 5139714.0 204.134338 2602102.5 204.142746 1731745.375 204.17453 368913632.0 204.206177 2446062.5 204.214005 2703658.0 232.169479 1653455.125 250.179794 275090048.0 250.233688 1853828.25 250.248291 775681.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016354245 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C11H21NO2/c1-2-3-4-5-8-12-9-6-7-10(12)11(13)14/h10H,2-9H2,1H3,(H,13,14) INCHIAUX=KERCZMSCLVQTGI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354245 SCANS=11218 50.04034 612383.6875 55.522961 204369.125 57.070801 171054.78125 57.901581 173559.453125 58.43145 184109.28125 70.065788 3856407.0 70.069511 262851.34375 72.279404 166800.875 75.808968 183974.75 84.076813 324576.03125 84.081367 3130890.25 85.101723 251892.921875 92.549149 429191.15625 92.555054 403995.53125 95.451157 201519.71875 116.070572 2057158.875 120.466103 205880.765625 154.132889 1276808.5 154.137924 1090591.125 154.158783 174878432.0 154.179626 842449.875 154.184937 1290046.5 154.19957 291806.625 198.796249 293677.4375 200.081589 299528.5625 200.114441 524241.40625 200.125717 2119724.25 200.133286 1739126.625 200.164215 285732544.0 200.195053 1443808.625 200.203018 2161455.25 200.21373 709020.625 200.237061 1779347.125 201.54628 346029.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354246 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C11H21NO2/c1-2-3-4-5-8-12-9-6-7-10(12)11(13)14/h10H,2-9H2,1H3,(H,13,14) INCHIAUX=KERCZMSCLVQTGI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354246 SCANS=11219 50.040352 3270093.0 51.44833 799995.1875 57.070862 749561.4375 64.407661 887591.8125 67.308907 899752.0 70.065849 22178292.0 70.069519 1680388.75 83.074097 916916.6875 84.08139 14348865.0 92.549423 2038220.125 92.554268 867326.0625 104.520432 805519.75 116.070908 12290496.0 122.432503 1153213.75 124.258591 839890.9375 128.072159 945877.0625 154.13298 5519435.0 154.138046 5298159.5 154.15889 823277568.0 154.179688 4458213.0 154.184952 6387003.0 154.214066 1146011.125 200.092682 1737343.375 200.11467 3180421.0 200.125778 10148200.0 200.133514 8212222.0 200.164352 1439102848.0 200.195145 8368075.5 200.202957 10983865.0 200.213867 3882606.25 200.225006 2030718.125 200.24588 1434586.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354247 PEPMASS=222.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C11H21NO2/c1-2-3-4-5-8-12-9-6-7-10(12)11(13)14/h10H,2-9H2,1H3,(H,13,14) INCHIAUX=KERCZMSCLVQTGI-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354247 SCANS=11220 55.488941 1663.145996 56.02264 1577.487793 58.659988 1705.800903 59.100731 1756.507812 66.055496 1521.290894 66.312279 1582.723145 92.551758 12407.393555 98.140579 2221.638672 100.125107 1704.893799 100.483299 2016.804199 119.001183 1918.744263 120.081032 2422.959961 121.064911 28181.820312 154.158951 9350.03125 166.085861 2386.782471 176.140915 39548.511719 176.730606 2083.150635 181.108917 1718.122559 194.151779 4693.777344 222.101471 4450.025391 222.146225 822123.8125 230.643143 1768.570557 240.157211 3113.513916 END IONS BEGIN IONS TITLE=CCMSLIB00016354248 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-2-3-4-5-6-10-8(7-11)9(12)13/h8,10-11H,2-7H2,1H3,(H,12,13) INCHIAUX=QDSMWVABWPRCII-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354248 SCANS=11221 56.050289 1485518.5 57.07066 788132.3125 57.139751 158956.75 58.33728 167377.203125 60.04525 3581727.25 61.481251 135683.859375 63.8536 150991.421875 70.065788 1278530.875 72.487984 146273.640625 74.056862 251553.484375 74.06076 1817832.0 83.086037 183322.40625 85.101807 1448364.75 88.039848 3473699.25 92.551727 369565.6875 100.112389 196929.375 102.055252 665112.8125 106.050163 4597459.0 116.344193 178385.453125 126.1278 3489530.5 132.180038 195183.046875 144.138214 68089080.0 144.161774 406938.96875 144.982895 192163.328125 154.122162 518886.375 171.732483 188891.5625 172.133011 30434262.0 190.108383 657321.6875 190.143616 79555200.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354249 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C10H21NO3/c1-3-4-5-6-7-11-9(8(2)12)10(13)14/h8-9,11-12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=ZBTSZEZBEZVUJC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354249 SCANS=11222 51.0392 158697.234375 53.137798 99122.5625 55.8022 110296.453125 56.050308 2111063.0 57.070679 675787.6875 58.065899 218703.578125 63.30798 140761.9375 70.065819 458028.4375 72.081497 706583.0 74.056534 260025.015625 74.060722 4599668.0 83.086151 182521.8125 84.045197 154458.234375 85.096558 216543.34375 85.10173 4071755.25 88.076157 613053.4375 92.551224 391128.15625 98.060402 504027.46875 102.048241 149395.09375 102.055267 5786270.5 112.112167 382481.84375 116.070763 3574147.75 120.065659 1496003.5 130.122467 349095.21875 140.143219 9719125.0 142.159012 771629.4375 144.137909 177731.734375 158.127014 315794.96875 158.153778 53210452.0 158.174789 169470.90625 158.18132 646948.875 160.120209 225646.53125 160.13298 3178974.5 160.146179 151736.265625 168.138062 8866789.0 176.126358 2496478.75 186.093781 133075.328125 186.148621 57898796.0 186.182785 317507.59375 204.119858 696108.0625 204.125824 414124.46875 204.15918 83533568.0 204.209579 149387.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016354250 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C10H21NO3/c1-3-4-5-6-7-11-9(8(2)12)10(13)14/h8-9,11-12H,3-7H2,1-2H3,(H,13,14) INCHIAUX=ZBTSZEZBEZVUJC-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1129 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354250 SCANS=11223 50.289871 185177.921875 51.039059 845264.0625 56.05035 9345984.0 56.052639 147004.5 56.0532 228867.09375 57.03434 232299.5625 57.070709 3010407.0 58.065849 703625.375 61.618481 223846.140625 70.065804 2354112.0 72.081467 2593129.5 74.060753 22746050.0 74.064072 354092.46875 75.032379 314324.125 76.039627 328915.40625 83.086243 624514.25 84.045067 761276.8125 84.081467 555902.9375 85.101753 19206706.0 85.105667 345093.46875 88.076241 2883218.25 92.552643 1924175.0 98.060387 2102902.0 100.112503 1047137.9375 102.055328 27594976.0 112.112053 1894913.75 116.070801 18213936.0 120.065697 7150531.0 130.122513 1150326.625 140.14325 46836184.0 142.122864 587213.5 142.159027 4010427.25 144.138458 1515295.625 158.095856 375842.6875 158.119202 836971.875 158.126541 1761152.625 158.132111 1274442.125 158.153839 262114544.0 158.175171 1425274.625 158.180893 1812283.25 160.133041 17641278.0 168.108505 290432.59375 168.138123 42779972.0 186.075546 454284.46875 186.148727 281049696.0 186.183426 1657250.75 204.073578 444151.21875 204.118835 2438308.0 204.159286 385938048.0 204.190231 1958210.375 204.199341 2485210.75 204.232666 532964.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354251 PEPMASS=289.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H24N2O2/c1-2-3-4-7-10-18-16(17(20)21)11-13-12-19-15-9-6-5-8-14(13)15/h5-6,8-9,12,16,18-19H,2-4,7,10-11H2,1H3,(H,20,21) INCHIAUX=QSTFHNOCJZBCRV-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354251 SCANS=11224 53.055969 104199.65625 56.561432 111240.203125 56.643921 109185.898438 57.070759 99862.101562 60.045078 477748.65625 70.029968 122601.367188 70.282791 112760.320312 74.024246 401864.6875 83.086327 118454.414062 85.101784 1410177.625 88.03981 9720890.0 88.044144 137130.28125 88.187241 109981.03125 91.054787 116648.8125 92.549278 265179.875 92.554237 154350.359375 102.12796 928849.4375 112.112328 190181.640625 115.054642 293929.21875 117.057381 340835.15625 117.07029 156967.765625 118.065292 2321690.0 130.065781 328408.1875 132.059784 506333.6875 132.080734 79727072.0 132.088379 1610487.25 132.096497 418875.0 132.101349 564226.5625 137.694183 139249.3125 142.06517 403157.4375 143.07312 500561.0 144.044617 157113.078125 144.080612 5897548.0 144.092224 178810.34375 146.059875 31198864.0 158.117355 30033514.0 160.075256 327323.34375 170.059723 1885615.5 188.035049 576725.375 188.043365 309776.34375 188.070358 79893080.0 188.105225 549264.0625 188.115036 197384.078125 243.148865 141682.1875 243.185257 2961673.0 245.230499 205944.875 289.190552 27292992.0 289.216187 474481.65625 289.255035 1727828.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H24N2O2/c1-2-3-4-7-10-18-16(17(20)21)11-13-12-19-15-9-6-5-8-14(13)15/h5-6,8-9,12,16,18-19H,2-4,7,10-11H2,1H3,(H,20,21) INCHIAUX=QSTFHNOCJZBCRV-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354252 SCANS=11225 57.070721 336453.03125 60.04512 1506194.625 62.560532 422709.46875 74.024193 421448.21875 85.101753 3306733.0 88.039864 24954456.0 91.803139 404190.84375 92.550301 930229.75 97.728287 400880.34375 102.128159 2318808.5 112.112289 479005.75 115.054367 743401.375 117.057831 1062300.375 118.065109 4632481.0 130.065628 806254.3125 132.060272 1553630.625 132.08075 216666992.0 132.096695 901045.4375 132.101501 1422500.0 142.065521 1232721.125 143.072922 873349.9375 144.04393 531680.6875 144.071838 289537.4375 144.080673 13496320.0 146.059906 76862056.0 146.296005 392686.4375 158.117416 83224384.0 160.076111 1166617.125 170.060135 4437196.0 188.035187 1604964.5 188.043716 1043315.4375 188.057678 4217407.0 188.070419 210823232.0 188.105469 1430577.25 243.185226 7311093.5 289.190613 89974400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-10-16-14(15(18)19)11-12-6-8-13(17)9-7-12/h6-9,14,16-17H,2-5,10-11H2,1H3,(H,18,19) INCHIAUX=ZXNBFWFKBATCOL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354253 SCANS=11226 52.07225 86393.367188 52.608181 82881.273438 55.041561 106944.085938 58.87455 77015.601562 61.488098 96003.421875 66.542473 194202.59375 67.113777 86859.453125 70.382896 84953.351562 85.101677 457246.28125 85.720177 105457.539062 91.05452 611147.9375 92.548683 422699.1875 92.555107 326248.1875 93.070671 95636.875 95.049568 581267.4375 102.128036 9581415.0 102.137947 127062.632812 103.054649 221091.09375 107.049797 270467.75 114.127907 303812.65625 119.049232 7398329.0 119.818062 99879.890625 120.491249 110943.992188 121.064888 2158334.25 121.630638 103062.101562 123.04409 15221374.0 135.067963 99119.398438 136.067505 96907.28125 136.075516 5086822.5 137.059464 267110.6875 147.043869 12857675.0 150.079269 124075.820312 150.091049 2105975.0 158.117264 122514.40625 165.054413 25361010.0 178.086792 147147.0 181.846512 95739.367188 182.080612 323915.1875 208.565979 109534.992188 220.125015 454003.6875 220.169235 68293920.0 220.204803 359469.53125 220.213806 522537.4375 248.164124 486487.375 264.86734 105277.515625 266.115143 384517.84375 266.128876 311313.15625 266.174561 67918192.0 266.23291 451465.25 266.250366 153928.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-10-16-14(15(18)19)11-12-6-8-13(17)9-7-12/h6-9,14,16-17H,2-5,10-11H2,1H3,(H,18,19) INCHIAUX=ZXNBFWFKBATCOL-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:1123 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354254 SCANS=11227 51.264599 282811.0625 51.499222 330677.25 55.041679 663157.5 66.542747 827068.875 71.027229 286503.9375 77.039268 330582.75 85.101639 1680843.875 85.590591 285960.9375 88.040047 346287.46875 91.054718 2292348.5 92.547623 411105.90625 92.553062 1328000.0 93.070587 464206.96875 95.049637 2273588.75 102.128098 44752160.0 103.054657 1305259.125 107.049507 784488.3125 114.127953 1525296.625 119.049294 30208704.0 121.064873 9167619.0 123.044159 64141992.0 133.06456 516615.3125 135.067947 660315.875 136.06723 307519.25 136.075562 21147568.0 137.059525 1072318.25 137.137253 360085.875 147.04393 52730688.0 150.091232 7474906.0 158.117493 1407462.25 165.054504 114712136.0 178.086197 1054865.0 182.081116 2054302.625 206.672363 342436.75 220.125031 1981381.0 220.133911 1871006.625 220.169357 304249760.0 220.204834 1453441.875 220.213898 2475236.0 248.163803 2025553.125 266.11496 1794858.75 266.128479 1584291.75 266.174683 308231936.0 266.233673 2106019.0 266.250092 727019.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354255 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C11H23NO2/c1-4-5-6-7-8-12-10(9(2)3)11(13)14/h9-10,12H,4-8H2,1-3H3,(H,13,14) INCHIAUX=KGOYVEWIHFMBMY-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch1_P1_A10.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354255 SCANS=11228 50.54443 384952.78125 55.055149 840287.0625 55.835629 283108.21875 57.070721 960924.5 59.569469 317605.40625 60.487579 328721.15625 68.401192 282157.84375 70.066277 1205953.0 72.08149 13868464.0 78.499001 333403.125 85.101646 1305150.125 86.096977 8161596.5 92.550163 412396.84375 100.112427 728149.75 111.695007 364801.75 118.050346 328825.59375 118.086563 2575185.5 156.133255 447424.4375 156.147812 3566822.75 156.174591 546085632.0 156.195435 2315553.75 156.201569 3340451.0 156.224091 649862.1875 184.169769 392952.875 202.096466 441754.25 202.141144 1967749.0 202.179947 263551968.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354256 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-16-19-14-13(15(24)20-16)18-9-21(14)12-7-10(23)11(8-22)25-12/h9-12,22-23H,2-8H2,1H3,(H2,17,19,20,24)/t10-,11+,12+/m0/s1 INCHIAUX=YRFCNNWEMPTGEQ-QJPTWQEYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354256 SCANS=11229 55.03783 7365.724609 57.034142 2928.601807 58.266918 2192.79541 73.028923 5721.405762 74.279297 2294.216309 85.028877 7724.695801 85.921097 2713.123047 92.548958 5509.318359 92.55397 5943.67334 97.02887 3938.556396 114.037712 2479.210205 115.039177 6822.468262 122.74501 2792.14624 133.049088 8913.827148 136.038376 2855.63916 136.06163 45302.574219 149.069183 3266.173828 150.522705 3310.125732 162.038177 14167.162109 180.065887 14248.140625 206.152939 8926.423828 209.792786 3188.295654 220.085098 5645.19043 220.110245 20150.259766 220.155365 3205402.5 220.199814 17497.162109 220.238113 4720.920898 258.487305 3061.394775 262.166229 7966.682617 314.036835 2869.854492 334.236908 6293.864746 352.197296 905344.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354257 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-16-19-14-13(15(24)20-16)18-9-21(14)12-7-10(23)11(8-22)25-12/h9-12,22-23H,2-8H2,1H3,(H2,17,19,20,24)/t10-,11+,12+/m0/s1 INCHIAUX=YRFCNNWEMPTGEQ-QJPTWQEYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354257 SCANS=11230 52.741901 3410.405029 55.018452 6333.279297 55.037659 20263.587891 57.034161 10127.510742 57.209301 3951.707031 66.188271 5044.59375 69.033943 5653.018066 69.070297 13189.568359 73.029114 6824.92627 83.085899 10872.479492 85.028816 12618.15332 88.047691 6180.692871 92.552383 9993.292969 95.97776 4292.740723 97.101303 14111.834961 111.116943 6491.117188 113.497337 5208.899414 115.038979 13696.823242 116.03302 8541.52832 133.049881 8339.638672 136.061554 199837.0 148.03894 16508.753906 149.070053 10436.135742 150.054428 50545.070312 160.042465 10402.169922 161.045914 5142.256836 162.03801 45993.015625 162.054001 9823.302734 164.507034 5088.496094 166.049454 26908.416016 168.06456 31219.699219 176.068649 4685.325195 176.343506 5175.245117 180.065201 172075.703125 206.153 8503.632812 218.588303 9737.699219 220.059616 5488.880859 220.084961 13476.064453 220.110611 53369.910156 220.120575 48971.289062 220.155289 9001318.0 220.200317 52958.203125 220.249298 6347.271484 221.739517 6349.054688 234.14827 5298.857422 236.307037 5081.523926 246.032669 4524.706543 261.491333 6058.623535 262.16626 18307.912109 286.165497 6612.339844 302.210846 11966.269531 316.22699 9556.676758 320.222443 9205.125977 334.195068 5343.413574 334.236816 112725.273438 352.080994 7415.723145 352.106873 11668.633789 352.137146 31235.970703 352.197388 2190688.5 352.24469 153522.90625 352.287506 11651.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016354258 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-16-19-14-13(15(24)20-16)18-9-21(14)12-7-10(23)11(8-22)25-12/h9-12,22-23H,2-8H2,1H3,(H2,17,19,20,24)/t10-,11+,12+/m0/s1 INCHIAUX=YRFCNNWEMPTGEQ-QJPTWQEYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354258 SCANS=11231 50.41687 2381.414795 55.052509 2573.788818 55.254349 2495.326416 57.070831 2538.583008 57.917198 2847.67627 59.036331 13445.410156 63.275669 2395.064697 65.916031 2430.939697 67.177269 2478.446045 69.034073 4529.030273 70.065514 3349.280518 71.049728 3676.943115 73.028908 8713.323242 73.076622 4283.771484 74.098221 2789.677734 78.465172 2567.012207 79.688393 3056.718506 81.033638 3729.042236 81.045288 2902.239014 85.065086 3325.572998 86.096603 4131.086914 88.039711 4699.359863 91.054649 4242.89209 91.417519 2904.114502 92.553223 4534.168457 98.096237 3253.002441 99.044487 27362.515625 101.918831 2817.342529 102.128067 7583.695312 106.058594 5041.937012 106.065407 76389.976562 107.068626 11110.141602 110.035927 4848.513184 115.996834 4739.500977 116.107094 17516.050781 117.054779 88529.617188 117.061813 2000.445312 117.063164 3470.953369 118.065727 4922.834961 122.071426 118586.835938 122.080368 5818.449219 124.086861 11254.353516 128.045319 8017.01416 130.068527 4694.565918 132.084061 20174.738281 135.030579 7837.273926 136.061676 21639.394531 137.045456 8188.451172 150.077499 8315.982422 151.04921 4880.537598 151.096466 2886.910645 152.056534 284775.28125 152.069351 6371.574219 153.040558 31573.457031 153.113617 4266.781738 158.11731 12872.651367 160.04245 9281.926758 160.07872 7976.622559 162.038116 20353.466797 165.066116 3918.262207 166.048187 4827.740723 171.149185 4225.113281 174.05542 21801.011719 175.057617 4706.636719 175.097061 3516.622559 176.061005 4717.090332 190.15889 73020.179688 191.162094 9418.47168 194.042023 20361.769531 206.153458 4915.474609 217.15419 29861.710938 220.022949 4194.186523 220.124283 4407.001465 220.155441 281017.84375 235.179413 4315.20459 236.057297 5887.57373 236.086731 15404.955078 236.100601 42430.617188 236.110901 30237.115234 236.150253 5802804.5 236.189941 33725.78125 236.199631 44339.285156 236.214539 12807.995117 236.227646 6323.515625 236.256012 5325.586426 237.134155 78426.914062 237.170761 6388.977539 238.173157 5688.901367 268.821625 3408.708496 269.142273 10083.917969 273.167419 3462.681885 287.305389 12744.527344 292.121063 5975.019531 293.184448 4051.211182 309.241241 4340.237793 313.186768 7947.834961 333.0914 3777.002197 334.237183 4616.05127 352.198151 57840.832031 352.243591 5219.171387 352.367401 6117.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016354259 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-16-19-14-13(15(24)20-16)18-9-21(14)12-7-10(23)11(8-22)25-12/h9-12,22-23H,2-8H2,1H3,(H2,17,19,20,24)/t10-,11+,12+/m0/s1 INCHIAUX=YRFCNNWEMPTGEQ-QJPTWQEYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354259 SCANS=11232 52.598282 23458.134766 54.602779 19141.607422 59.036362 135699.890625 60.59132 20576.375 71.04966 80336.859375 73.028923 92934.375 81.033897 45471.398438 92.552277 91566.976562 99.044441 249263.234375 110.035637 88912.046875 116.107208 25352.65625 117.054764 682951.75 117.060753 13335.71875 122.071297 118879.929688 128.045425 100726.015625 135.030624 100131.414062 137.04567 56132.730469 151.049622 48114.046875 152.056519 3315654.25 152.06926 43027.210938 153.040741 335599.8125 219.123672 96836.046875 234.409698 46192.722656 236.058334 51940.066406 236.086761 131175.453125 236.100693 364193.03125 236.110687 284325.875 236.150223 51757164.0 236.189789 295372.75 236.199844 391611.1875 236.214355 124059.578125 236.257507 70109.25 237.134079 828597.3125 237.910309 54594.351562 237.945206 25776.820312 283.426147 26156.169922 296.083069 32202.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016354260 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C13H19NO3/c1-2-3-4-5-9-14-12-10(13(16)17)7-6-8-11(12)15/h6-8,14-15H,2-5,9H2,1H3,(H,16,17) INCHIAUX=SYQFJMHQWGNTTM-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:480 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354260 SCANS=11233 55.032398 636367.9375 57.070751 610740.4375 59.535091 345382.4375 61.163879 235091.0625 69.070549 407822.4375 70.828697 218181.984375 71.199097 195175.890625 83.086227 269251.21875 85.101624 1027301.9375 92.550957 972433.3125 110.060097 847946.6875 122.060028 5412426.0 134.059921 10004593.0 134.068497 218580.171875 136.039185 48451596.0 136.075867 315441.40625 138.054962 1439800.875 146.059799 3970207.5 148.07547 511472.3125 150.054794 5747770.0 150.06604 488584.15625 154.049652 7380718.5 154.061584 511051.59375 159.06752 1329115.5 160.075806 3311992.5 161.058563 356517.90625 163.062378 418848.3125 164.071274 381308.3125 173.08374 417584.375 174.127457 535239.75 175.111435 372885.5 178.085831 254735.171875 185.095779 377108.25 190.122498 1191424.25 192.138092 1142626.375 194.15361 414833.625 202.083389 663295.4375 202.122406 98781328.0 203.107162 1240798.375 217.742706 254408.9375 220.050293 304892.78125 220.088242 1467212.125 220.097977 962246.9375 220.132889 225570656.0 220.177322 1589295.0 238.143387 144441712.0 238.785461 307250.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354261 PEPMASS=159.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNNC(C)=O INCHI=InChI=1S/C8H18N2O/c1-3-4-5-6-7-9-10-8(2)11/h9H,3-7H2,1-2H3,(H,10,11) INCHIAUX=XKYRVCJQADWQBH-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354261 SCANS=11234 58.065762 1996.697144 65.748131 1655.572998 75.05587 6484.960938 86.060623 15710.489258 86.096817 6748.205566 92.550148 10629.09082 100.076042 2300.461426 100.112541 15383.333984 101.060013 25866.943359 104.070824 5859.976074 110.068527 3520.410645 114.091843 2236.241211 114.127907 268518.6875 117.171333 1893.624146 118.086388 10352.360352 127.086456 9852.459961 127.094566 3164.945312 128.106842 9594.547852 136.044312 1622.357788 142.059708 4134.335938 142.085739 8868.920898 142.158951 28600.917969 159.067184 2443.887939 159.099243 2741.905029 159.112564 70493.09375 159.147736 95646.960938 159.184738 14133.030273 END IONS BEGIN IONS TITLE=CCMSLIB00016354262 PEPMASS=220.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C11H17N5/c1-2-3-4-5-6-12-10-9-11(14-7-13-9)16-8-15-10/h7-8H,2-6H2,1H3,(H2,12,13,14,15,16) INCHIAUX=SSVCRPKUKBLUMH-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354262 SCANS=11235 52.55312 32469.046875 55.03793 154653.09375 57.070808 65475.738281 84.461166 37147.742188 92.550636 169803.46875 119.035683 75274.0 133.478912 41338.550781 135.05423 73270.242188 136.061646 7704867.0 137.438049 43819.148438 155.335587 35813.71875 179.146286 42368.367188 205.145065 63466.894531 220.063095 52745.476562 220.070831 63957.675781 220.110413 413217.90625 220.155334 64320404.0 220.200272 356931.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016354263 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(24)12(23)10(7-22)25-16/h8-10,12-13,16,22-24H,2-7H2,1H3,(H,17,18,19)/t10-,12-,13-,16-/m1/s1 INCHIAUX=XILFQYSRYCFXSW-XNIJJKJLSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:462 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354263 SCANS=11236 55.03783 7365.724609 57.034142 2928.601807 58.266918 2192.79541 73.028923 5721.405762 74.279297 2294.216309 85.028877 7724.695801 85.921097 2713.123047 92.548958 5509.318359 92.55397 5943.67334 97.02887 3938.556396 114.037712 2479.210205 115.039177 6822.468262 122.74501 2792.14624 133.049088 8913.827148 136.038376 2855.63916 136.06163 45302.574219 149.069183 3266.173828 150.522705 3310.125732 162.038177 14167.162109 180.065887 14248.140625 206.152939 8926.423828 209.792786 3188.295654 220.085098 5645.19043 220.110245 20150.259766 220.155365 3205402.5 220.199814 17497.162109 220.238113 4720.920898 258.487305 3061.394775 262.166229 7966.682617 314.036835 2869.854492 334.236908 6293.864746 352.197296 905344.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354264 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(24)12(23)10(7-22)25-16/h8-10,12-13,16,22-24H,2-7H2,1H3,(H,17,18,19)/t10-,12-,13-,16-/m1/s1 INCHIAUX=XILFQYSRYCFXSW-XNIJJKJLSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354264 SCANS=11237 52.741901 3410.405029 55.018452 6333.279297 55.037659 20263.587891 57.034161 10127.510742 57.209301 3951.707031 66.188271 5044.59375 69.033943 5653.018066 69.070297 13189.568359 73.029114 6824.92627 83.085899 10872.479492 85.028816 12618.15332 88.047691 6180.692871 92.552383 9993.292969 95.97776 4292.740723 97.101303 14111.834961 111.116943 6491.117188 113.497337 5208.899414 115.038979 13696.823242 116.03302 8541.52832 133.049881 8339.638672 136.061554 199837.0 148.03894 16508.753906 149.070053 10436.135742 150.054428 50545.070312 160.042465 10402.169922 161.045914 5142.256836 162.03801 45993.015625 162.054001 9823.302734 164.507034 5088.496094 166.049454 26908.416016 168.06456 31219.699219 176.068649 4685.325195 176.343506 5175.245117 180.065201 172075.703125 206.153 8503.632812 218.588303 9737.699219 220.059616 5488.880859 220.084961 13476.064453 220.110611 53369.910156 220.120575 48971.289062 220.155289 9001318.0 220.200317 52958.203125 220.249298 6347.271484 221.739517 6349.054688 234.14827 5298.857422 236.307037 5081.523926 246.032669 4524.706543 261.491333 6058.623535 262.16626 18307.912109 286.165497 6612.339844 302.210846 11966.269531 316.22699 9556.676758 320.222443 9205.125977 334.195068 5343.413574 334.236816 112725.273438 352.080994 7415.723145 352.106873 11668.633789 352.137146 31235.970703 352.197388 2190688.5 352.24469 153522.90625 352.287506 11651.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016354265 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(24)12(23)10(7-22)25-16/h8-10,12-13,16,22-24H,2-7H2,1H3,(H,17,18,19)/t10-,12-,13-,16-/m1/s1 INCHIAUX=XILFQYSRYCFXSW-XNIJJKJLSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354265 SCANS=11238 50.41687 2381.414795 55.052509 2573.788818 55.254349 2495.326416 57.070831 2538.583008 57.917198 2847.67627 59.036331 13445.410156 63.275669 2395.064697 65.916031 2430.939697 67.177269 2478.446045 69.034073 4529.030273 70.065514 3349.280518 71.049728 3676.943115 73.028908 8713.323242 73.076622 4283.771484 74.098221 2789.677734 78.465172 2567.012207 79.688393 3056.718506 81.033638 3729.042236 81.045288 2902.239014 85.065086 3325.572998 86.096603 4131.086914 88.039711 4699.359863 91.054649 4242.89209 91.417519 2904.114502 92.553223 4534.168457 98.096237 3253.002441 99.044487 27362.515625 101.918831 2817.342529 102.128067 7583.695312 106.058594 5041.937012 106.065407 76389.976562 107.068626 11110.141602 110.035927 4848.513184 115.996834 4739.500977 116.107094 17516.050781 117.054779 88529.617188 117.061813 2000.445312 117.063164 3470.953369 118.065727 4922.834961 122.071426 118586.835938 122.080368 5818.449219 124.086861 11254.353516 128.045319 8017.01416 130.068527 4694.565918 132.084061 20174.738281 135.030579 7837.273926 136.061676 21639.394531 137.045456 8188.451172 150.077499 8315.982422 151.04921 4880.537598 151.096466 2886.910645 152.056534 284775.28125 152.069351 6371.574219 153.040558 31573.457031 153.113617 4266.781738 158.11731 12872.651367 160.04245 9281.926758 160.07872 7976.622559 162.038116 20353.466797 165.066116 3918.262207 166.048187 4827.740723 171.149185 4225.113281 174.05542 21801.011719 175.057617 4706.636719 175.097061 3516.622559 176.061005 4717.090332 190.15889 73020.179688 191.162094 9418.47168 194.042023 20361.769531 206.153458 4915.474609 217.15419 29861.710938 220.022949 4194.186523 220.124283 4407.001465 220.155441 281017.84375 235.179413 4315.20459 236.057297 5887.57373 236.086731 15404.955078 236.100601 42430.617188 236.110901 30237.115234 236.150253 5802804.5 236.189941 33725.78125 236.199631 44339.285156 236.214539 12807.995117 236.227646 6323.515625 236.256012 5325.586426 237.134155 78426.914062 237.170761 6388.977539 238.173157 5688.901367 268.821625 3408.708496 269.142273 10083.917969 273.167419 3462.681885 287.305389 12744.527344 292.121063 5975.019531 293.184448 4051.211182 309.241241 4340.237793 313.186768 7947.834961 333.0914 3777.002197 334.237183 4616.05127 352.198151 57840.832031 352.243591 5219.171387 352.367401 6117.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016354266 PEPMASS=352.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Hexanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H25N5O4/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(24)12(23)10(7-22)25-16/h8-10,12-13,16,22-24H,2-7H2,1H3,(H,17,18,19)/t10-,12-,13-,16-/m1/s1 INCHIAUX=XILFQYSRYCFXSW-XNIJJKJLSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354266 SCANS=11239 52.598282 23458.134766 54.602779 19141.607422 59.036362 135699.890625 60.59132 20576.375 71.04966 80336.859375 73.028923 92934.375 81.033897 45471.398438 92.552277 91566.976562 99.044441 249263.234375 110.035637 88912.046875 116.107208 25352.65625 117.054764 682951.75 117.060753 13335.71875 122.071297 118879.929688 128.045425 100726.015625 135.030624 100131.414062 137.04567 56132.730469 151.049622 48114.046875 152.056519 3315654.25 152.06926 43027.210938 153.040741 335599.8125 219.123672 96836.046875 234.409698 46192.722656 236.058334 51940.066406 236.086761 131175.453125 236.100693 364193.03125 236.110687 284325.875 236.150223 51757164.0 236.189789 295372.75 236.199844 391611.1875 236.214355 124059.578125 236.257507 70109.25 237.134079 828597.3125 237.910309 54594.351562 237.945206 25776.820312 283.426147 26156.169922 296.083069 32202.011719 END IONS BEGIN IONS TITLE=CCMSLIB00016354267 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C12H19NO/c1-2-3-4-5-10-13-11-6-8-12(14)9-7-11/h6-9,13-14H,2-5,10H2,1H3 INCHIAUX=WKZUDDNCUOCRND-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354267 SCANS=11240 53.003101 5184.131348 56.602661 2060.062744 57.070721 118793.164062 57.073551 6014.405762 64.23748 2093.215576 65.039551 8684.904297 80.050148 2553.792969 80.426132 2984.337891 80.43145 2453.823486 82.065483 2582.702148 85.096458 6450.651367 85.101723 167508.6875 91.054657 3119.135498 92.049927 50431.40625 92.552589 2927.658936 93.033859 4519.227539 107.048843 14150.347656 109.044731 2806.49585 109.04641 2771.415527 109.052422 179926.65625 109.060081 5455.778809 109.093613 32280.003906 109.504143 5333.46582 110.026863 5740.048828 110.035591 6265.59668 110.040253 10422.538086 110.044548 39820.53125 110.047783 36127.984375 110.060287 5081912.0 110.072906 23843.287109 110.076042 33840.972656 110.080872 13447.038086 110.089546 5825.245605 110.097992 5002.611328 110.62088 3448.938477 111.044029 30188.201172 117.139137 7779.604492 122.06012 18291.130859 123.063904 13952.118164 123.108971 9966.671875 124.07576 6765.602051 149.107193 7594.119141 150.120972 3504.696045 151.097946 3832.735107 158.170822 11400.865234 165.155319 17542.195312 167.17157 3815.9375 176.144012 5053.528809 177.126801 5903.683594 192.852921 5709.151367 194.075012 7112.959473 194.083878 3181.664551 194.116714 44153.183594 194.124969 34890.289062 194.153763 6429349.0 194.190918 36799.558594 194.201904 17048.869141 194.222733 6345.274414 194.242371 5003.145508 195.469589 6382.402832 END IONS BEGIN IONS TITLE=CCMSLIB00016354268 PEPMASS=450.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C22H31N3O5S/c1-4-5-6-7-12-23-15(13-8-10-14(26)11-9-13)18(27)24-16-19(28)25-17(21(29)30)22(2,3)31-20(16)25/h8-11,15-17,20,23,26H,4-7,12H2,1-3H3,(H,24,27)(H,29,30)/t15?,16-,17+,20-/m1/s1 INCHIAUX=UZPJYZNHJCNQAD-KVMCETHSSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354268 SCANS=11241 50.022732 435383.15625 51.712891 63674.566406 52.349998 55161.171875 56.01963 80188.875 57.070621 173794.9375 59.638279 69587.898438 65.903633 78457.429688 70.065857 1373764.75 72.919594 70517.4375 76.229973 62701.488281 85.101692 1300311.625 85.615257 89685.320312 86.00631 311772.5 92.54866 338487.0625 92.555077 184396.140625 94.065483 80210.257812 96.044693 408161.4375 99.044403 95368.398438 100.11248 81208.53125 102.128036 36353420.0 102.141876 186584.765625 107.049622 210000.8125 110.060471 172683.1875 113.984612 223052.15625 114.000977 29187068.0 114.037033 470764.1875 114.054947 282368.0 116.070808 203976.28125 122.05999 626819.625 128.070862 236244.984375 134.036652 149649.515625 134.059906 4000759.5 137.00531 1056572.875 137.070496 537811.75 139.021103 381058.71875 139.086578 178773.296875 142.049515 247208.265625 146.059494 78670.976562 148.076233 114783.304688 153.036392 127088.445312 155.081985 89066.914062 160.029282 61311.277344 160.042435 3004348.75 160.055786 101809.84375 162.054581 1073434.375 163.020874 437459.6875 165.036697 177430.75 165.065552 2541934.75 166.032181 124750.21875 167.081161 362296.28125 169.043335 89154.484375 174.054871 321448.46875 178.031876 682474.875 180.04744 3216993.0 181.041367 132798.578125 183.05954 165703.15625 183.076447 306042.0625 185.092026 302768.15625 187.053268 124854.960938 190.049667 1237489.875 190.159073 249285.3125 191.016632 212209.609375 193.060501 1314360.375 194.026581 179301.171875 206.026077 521722.3125 206.138412 115147.375 206.153671 7187271.0 208.025909 73460.648438 208.042313 9035139.0 209.037491 165100.015625 211.053757 217755.53125 211.071014 3745021.25 211.091644 179734.09375 215.048447 367521.90625 216.101898 494914.03125 220.096207 91970.460938 222.045456 245102.75 227.048828 204587.75 228.033279 166645.671875 232.079025 81306.976562 234.021332 1863907.5 247.090286 81947.898438 249.105103 133299.671875 255.043106 450140.90625 260.07193 81725.515625 275.084106 775325.3125 277.099884 566622.8125 303.079681 339367.75 305.095673 878302.6875 321.089996 1399835.375 331.073486 120111.6875 349.049805 67360.226562 349.084503 2728904.5 403.694763 91546.046875 450.204865 8333858.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354269 PEPMASS=450.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C22H31N3O5S/c1-4-5-6-7-12-23-15(13-8-10-14(26)11-9-13)18(27)24-16-19(28)25-17(21(29)30)22(2,3)31-20(16)25/h8-11,15-17,20,23,26H,4-7,12H2,1-3H3,(H,24,27)(H,29,30)/t15?,16-,17+,20-/m1/s1 INCHIAUX=UZPJYZNHJCNQAD-KVMCETHSSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354269 SCANS=11242 50.022701 137048.046875 53.660931 17508.605469 54.460838 16630.933594 57.070751 45930.226562 67.322212 16932.666016 68.013962 27774.027344 70.065857 350723.78125 77.227577 19840.216797 85.101761 289675.25 86.006378 87801.421875 92.549507 53626.664062 94.065514 27613.529297 96.044693 104058.679688 99.04454 29415.113281 102.128021 11040576.0 102.141792 84172.484375 107.049187 54465.617188 110.060257 46306.214844 114.000961 8160127.5 114.017181 50975.996094 114.037064 114912.90625 114.055107 59572.773438 116.070587 60580.867188 122.059998 158377.46875 128.070343 71468.921875 134.036697 38992.1875 134.05986 1005536.375 135.043457 30170.089844 137.005371 362696.0 137.070801 189627.3125 137.454224 20711.027344 139.020996 87794.726562 139.086594 52564.40625 142.049927 44632.421875 146.060196 46330.117188 148.075241 39813.597656 151.408615 21642.492188 153.036926 44358.101562 160.042389 743577.8125 162.054428 307867.5625 163.021103 72718.710938 165.036789 41994.019531 165.065628 678116.6875 166.032166 28102.244141 167.081543 117789.851562 169.042313 23350.267578 174.05452 60237.027344 178.032089 202330.296875 180.047363 920607.6875 181.042862 31358.400391 183.060364 36001.917969 183.075943 90101.710938 185.092224 68087.890625 187.053864 36754.445312 190.034897 17177.613281 190.049545 420672.46875 190.065582 34177.855469 191.015366 43684.203125 193.060593 436304.65625 194.027267 36253.902344 194.054474 20886.900391 197.037964 30219.017578 206.026505 155715.109375 206.15358 1944761.75 208.042297 2949959.0 209.037567 48469.164062 211.053589 72015.453125 211.070862 1142696.25 215.04834 138966.671875 216.101486 143639.53125 222.045334 67287.453125 227.047623 59487.746094 234.021408 565733.9375 237.032333 29995.158203 243.11351 20567.455078 247.091217 24272.972656 249.104507 28116.943359 252.032043 28678.361328 255.042618 184820.359375 260.073151 26824.265625 275.083649 247947.984375 275.10788 22002.162109 277.099945 158987.390625 280.063965 26805.748047 293.247864 20787.972656 303.076538 162394.390625 305.094879 299262.875 321.089935 486035.625 331.072998 31281.162109 349.084137 992042.375 414.717499 33001.972656 450.204773 2704153.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354270 PEPMASS=472.187 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Hexanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C22H31N3O5S/c1-4-5-6-7-12-23-15(13-8-10-14(26)11-9-13)18(27)24-16-19(28)25-17(21(29)30)22(2,3)31-20(16)25/h8-11,15-17,20,23,26H,4-7,12H2,1-3H3,(H,24,27)(H,29,30)/t15?,16-,17+,20-/m1/s1 INCHIAUX=UZPJYZNHJCNQAD-KVMCETHSSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354270 SCANS=11243 53.164799 2299.508789 53.657349 2198.815918 55.38567 2017.486328 67.562424 2212.021729 86.517242 2266.98584 92.552406 7841.823242 102.209511 2361.926758 104.756912 2391.805664 108.260742 2509.10376 108.858856 2436.998291 137.412903 2843.18335 182.024338 186465.15625 206.112808 2903.774658 206.153793 103880.25 212.031372 34672.976562 223.05162 3987.313965 228.135544 163288.375 230.041061 3463.482666 261.217773 2551.188965 267.040741 14911.735352 273.158051 3147.614258 293.088898 9825.887695 313.152557 7427.64502 371.065186 6435.948242 400.20282 5909.599121 472.186188 28674.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016354271 PEPMASS=432.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H26N5O7P/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(23)12(22)10(28-16)7-27-29(24,25)26/h8-10,12-13,16,22-23H,2-7H2,1H3,(H,17,18,19)(H2,24,25,26)/t10-,12-,13-,16-/m1/s1 INCHIAUX=UQDGIXZMMGRYAA-XNIJJKJLSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354271 SCANS=11244 51.480862 3652.212158 55.037769 29683.363281 77.856941 4388.527832 88.015533 5388.095703 90.977074 43167.652344 91.979973 8430.838867 92.549606 28564.949219 97.028793 173983.34375 112.126289 4955.144043 113.710388 4895.361328 119.035461 7181.357422 120.043556 8634.389648 135.05423 11434.647461 136.0616 372643.9375 136.070328 6229.125977 136.072235 13309.30957 149.069931 6802.750977 158.963242 33616.792969 159.967239 21464.583984 174.038284 193178.78125 196.020096 97285.28125 220.072372 16220.49707 220.110199 93900.023438 220.120224 61880.152344 220.155304 15257552.0 220.199982 96932.890625 220.213043 37706.335938 220.251297 10880.176758 226.951035 36277.210938 227.954422 32030.158203 262.166321 24111.857422 306.080597 138386.484375 307.081879 7327.424805 316.175659 15835.165039 328.062439 176323.265625 329.063782 8594.530273 334.186981 71832.453125 352.197113 15674.657227 432.163513 1476563.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354272 PEPMASS=454.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C16H26N5O7P/c1-2-3-4-5-6-17-14-11-15(19-8-18-14)21(9-20-11)16-13(23)12(22)10(28-16)7-27-29(24,25)26/h8-10,12-13,16,22-23H,2-7H2,1H3,(H,17,18,19)(H2,24,25,26)/t10-,12-,13-,16-/m1/s1 INCHIAUX=UQDGIXZMMGRYAA-XNIJJKJLSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354272 SCANS=11245 50.458019 8160.757324 50.460491 65154.054688 60.533482 8122.088379 67.101898 3840.377441 70.115913 3361.212158 73.635979 4471.45752 86.851929 4023.277344 92.551086 25016.224609 92.938004 4095.826416 97.028793 82966.382812 119.010437 629391.1875 120.966179 871109.75 136.061584 27716.064453 137.021332 10403.408203 138.976486 16317.007812 155.031509 8323.704102 174.975967 5939.560547 175.984482 31922.019531 179.19133 4819.337891 196.02034 582937.5625 197.022751 15243.589844 216.98761 29593.892578 220.155243 1306283.75 234.997391 579961.875 242.070724 11020.982422 242.085556 24218.546875 242.097488 21717.166016 242.137085 3838300.0 242.188553 26782.541016 253.008514 12056.276367 260.148499 17784.0 276.025299 8948.299805 283.164124 12530.610352 316.176941 11316.945312 322.103119 11890.016602 328.062103 873767.9375 329.065399 53382.769531 334.186646 1088128.0 352.197723 72461.84375 356.168854 19849.847656 374.177765 49935.625 391.08786 13483.777344 412.629852 4883.537109 416.515289 4646.544434 454.145294 1281142.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354273 PEPMASS=434.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C22H31N3O4S/c1-4-5-6-10-13-23-15(14-11-8-7-9-12-14)18(26)24-16-19(27)25-17(21(28)29)22(2,3)30-20(16)25/h7-9,11-12,15-17,20,23H,4-6,10,13H2,1-3H3,(H,24,26)(H,28,29)/t15-,16-,17+,20-/m1/s1 INCHIAUX=VMMBHAPOTZQXCR-PDOICOKGSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354273 SCANS=11246 60.670479 312403.9375 61.40501 272362.59375 61.4188 298008.1875 62.627319 310252.5 69.256111 349668.84375 70.065666 1501800.5 78.016129 306525.96875 79.054688 526397.4375 85.101723 656901.0625 91.054581 1789129.25 92.551521 1164566.125 93.887123 465830.28125 96.044563 498355.71875 100.112228 533107.9375 102.128067 26127734.0 102.133728 373957.53125 106.065453 12243023.0 106.072594 513361.0 114.001106 6397240.5 114.0373 1023988.1875 114.054863 522423.75 118.065163 5015198.0 120.08094 4409112.0 121.010803 1300784.75 128.052597 649760.1875 128.071075 296137.9375 129.127518 382438.65625 132.08107 697310.875 136.119583 320574.96875 137.07077 925785.1875 146.059814 2807342.75 147.026093 930912.4375 160.042465 7073431.0 162.036835 454763.5625 164.039597 636382.3125 164.052689 7689612.5 165.065598 3189997.25 174.054825 25521070.0 183.46666 410520.625 187.052963 657643.375 190.031677 845068.4375 190.112976 1080865.0 190.123062 2932353.0 190.130264 2366818.75 190.158829 420772160.0 190.187378 2164779.0 190.194733 3355243.0 192.030029 420238.9375 192.04747 14025029.0 193.060257 1255183.875 206.051834 573309.125 211.071182 2449536.5 218.027084 1048745.25 218.153625 558256.4375 235.179901 374635.4375 248.55481 442852.59375 259.089294 1634225.0 275.175323 829677.125 289.108154 411240.15625 305.094818 1357665.375 320.107849 403315.21875 338.626129 354086.5 434.210175 116362368.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354274 PEPMASS=434.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Hexanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C22H31N3O4S/c1-4-5-6-10-13-23-15(14-11-8-7-9-12-14)18(26)24-16-19(27)25-17(21(28)29)22(2,3)30-20(16)25/h7-9,11-12,15-17,20,23H,4-6,10,13H2,1-3H3,(H,24,26)(H,28,29)/t15-,16-,17+,20-/m1/s1 INCHIAUX=VMMBHAPOTZQXCR-PDOICOKGSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354274 SCANS=11247 50.984531 15252.024414 57.07066 27920.769531 64.966187 18882.197266 70.065819 113785.492188 79.05484 37276.367188 85.10141 82667.773438 85.761398 18837.121094 91.054733 130442.710938 92.551376 70842.6875 101.070992 77828.125 102.128067 1944020.5 102.134193 27648.755859 106.065353 858830.25 108.428726 23099.509766 113.107536 87462.460938 114.000999 417913.53125 114.037514 102014.570312 114.054893 35220.332031 114.127663 28546.253906 116.070473 22576.478516 118.065117 342086.84375 119.049263 23558.757812 120.081001 259476.890625 121.010643 68916.375 122.070534 23455.994141 125.518967 20700.119141 130.065231 30699.470703 130.813446 18905.332031 134.46196 24367.240234 136.523895 18321.535156 137.070602 78997.46875 139.541962 24101.185547 146.059738 180867.09375 147.025787 69530.726562 160.042419 573420.8125 162.036621 37199.878906 164.052628 428596.71875 164.091553 97744.414062 165.065613 205036.578125 167.0802 37304.078125 174.054749 1734332.5 178.107056 125616.632812 187.053421 39754.757812 190.032013 33455.914062 190.081238 24806.722656 190.103165 38066.046875 190.113144 76908.023438 190.122894 219781.40625 190.130249 180519.65625 190.158783 30756528.0 190.187347 147934.84375 190.194626 232674.21875 190.204849 68795.53125 190.227783 35040.640625 192.029526 45954.582031 192.047287 1088944.0 193.060379 119704.0625 206.051559 34960.648438 211.070435 221704.75 215.048233 21691.257812 218.026581 112391.640625 218.153366 37844.78125 228.231949 120790.796875 233.11235 49480.273438 236.039185 23992.154297 244.749664 22462.121094 254.106949 21006.882812 259.091583 101833.59375 259.274353 39506.621094 261.105347 28110.705078 263.758423 22873.041016 275.1745 59261.085938 283.273499 112616.4375 285.255096 27728.746094 287.082977 39472.179688 291.227386 76163.53125 301.284485 68752.0 302.279572 36590.144531 303.966064 24517.580078 305.095795 95390.304688 313.489838 21232.708984 333.089691 45197.664062 391.315399 212493.125 428.406525 25262.582031 434.087036 63412.355469 434.210083 8487131.0 434.322113 473745.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016354275 PEPMASS=208.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C13H21NO/c1-3-4-5-6-11-14-12-7-9-13(15-2)10-8-12/h7-10,14H,3-6,11H2,1-2H3 INCHIAUX=SZMWGXHQUQJAGU-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354275 SCANS=11248 52.041672 27165.224609 53.778801 11084.126953 57.070679 33554.46875 57.190639 10536.214844 65.300201 9727.990234 75.377548 11796.520508 77.934959 13126.802734 85.101669 62413.582031 92.550232 45053.21875 106.065208 32929.363281 107.049118 25383.566406 108.044853 26600.703125 109.052483 288736.21875 109.093643 15540.793945 122.060081 133646.15625 123.067917 1071632.875 124.075722 3858149.25 124.094551 29558.632812 164.388412 11947.816406 193.145905 179418.703125 208.128693 83633.765625 208.136444 76090.265625 208.169281 12452987.0 208.20192 69864.9375 208.210327 92872.054688 208.221664 33607.410156 208.233459 16308.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016354276 PEPMASS=208.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C13H21NO/c1-3-4-5-6-11-14-12-7-9-13(15-2)10-8-12/h7-10,14H,3-6,11H2,1-2H3 INCHIAUX=SZMWGXHQUQJAGU-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354276 SCANS=11249 55.94659 1550.471191 56.12743 1533.189087 59.06115 3723.932373 70.065826 2405.949463 72.071907 1684.574219 74.83857 1633.10437 83.07795 3832.890137 84.172363 1674.423462 86.587547 1579.361328 92.548553 1583.861572 96.081017 2533.327637 101.019783 1617.596558 104.653587 1722.784668 108.073067 2092.206787 108.802597 1758.371826 110.088799 3635.194336 110.591454 2118.433594 117.506477 2192.691895 122.097862 1774.051392 123.06778 8262.501953 123.108658 5900.498047 124.075706 12811.946289 135.043961 4504.901367 138.11908 2679.158691 140.135178 46120.886719 144.410233 2003.223877 146.117203 5686.869629 148.103958 2981.523193 150.119858 29747.285156 151.097534 3941.20752 164.13501 6090.537598 165.130219 47364.683594 177.363251 1895.946045 181.161484 120729.039062 182.146149 4469.413574 191.145798 31318.023438 201.114761 1886.67981 201.922043 1841.42041 206.156662 5177.640625 206.258865 1767.420898 208.132324 9407.084961 208.153214 16795.839844 208.170746 46841.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016354277 PEPMASS=328.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C15H25N3O5/c1-2-3-4-5-7-16-11-6-8-18(15(22)17-11)14-13(21)12(20)10(9-19)23-14/h6,8,10,12-14,19-21H,2-5,7,9H2,1H3,(H,16,17,22)/t10-,12-,13-,14-/m1/s1 INCHIAUX=IFGGKJKYMAFTGC-FMKGYKFTSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354277 SCANS=11250 69.286819 6491.386719 78.262482 5790.86084 82.704536 5878.711426 85.101692 6823.799316 92.549629 37143.921875 95.024422 9918.380859 101.042328 6780.000488 109.07634 40824.113281 110.107353 6193.569336 111.04335 6870.272461 112.05072 355290.59375 112.05864 14312.998047 121.065308 11974.113281 129.053665 11910.692383 138.065857 9284.469727 138.102127 11236.303711 142.158661 30458.367188 143.162003 21286.148438 148.078781 24920.158203 150.118317 6971.736816 156.039734 9390.322266 162.094513 12772.798828 166.114197 12158.864258 181.125549 90311.53125 182.130219 8187.372559 183.14212 39392.695312 193.125763 15980.171875 194.824448 17500.509766 196.085037 23174.738281 196.106567 117275.328125 196.114868 78329.867188 196.144211 16544083.0 196.174011 103610.984375 196.181717 104989.625 196.192993 45184.242188 196.202148 15246.577148 196.21463 17244.423828 197.477478 12991.385742 199.22374 8703.541016 208.135864 19811.494141 226.253571 10429.238281 227.256012 22671.712891 266.146271 7397.633301 284.159271 16138.988281 299.167938 8331.167969 311.171387 12019.588867 328.185974 70931.734375 328.376587 69306.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354278 PEPMASS=328.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C15H25N3O5/c1-2-3-4-5-7-16-11-6-8-18(15(22)17-11)14-13(21)12(20)10(9-19)23-14/h6,8,10,12-14,19-21H,2-5,7,9H2,1H3,(H,16,17,22)/t10-,12-,13-,14-/m1/s1 INCHIAUX=IFGGKJKYMAFTGC-FMKGYKFTSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:927 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354278 SCANS=11251 50.569771 2156.391846 50.729 1998.827881 51.166752 2046.938477 57.203651 2493.949951 57.925442 2074.35498 64.907753 2682.624268 67.054543 2884.888916 68.050003 3085.398682 69.070129 6115.92627 83.060143 4396.116699 91.948303 3125.516113 92.55043 5210.280273 95.030777 2719.328125 97.100937 4290.785645 99.072243 7997.366699 101.042236 19997.525391 108.072701 3187.283691 109.069473 3410.089844 109.076218 55561.007812 110.087883 2805.759766 112.050781 44062.238281 113.070572 3084.733398 113.421387 2300.634033 116.106552 10195.792969 117.036217 4291.479004 117.690918 2321.72168 119.052521 5826.359375 121.064934 46336.464844 122.071213 5715.056641 124.086731 4003.786377 125.088226 2782.990723 129.04631 2118.877441 129.05394 26949.322266 136.066711 4208.595215 138.082642 6224.491211 138.102249 12594.995117 140.098572 23825.001953 142.158829 3675.736084 144.039688 4162.558105 145.048798 3921.09375 148.078995 35289.761719 150.083008 6221.600586 150.09407 3305.755615 150.732224 2660.697021 152.098221 7120.07959 153.112366 2427.308594 154.113708 2729.839355 156.040176 16143.451172 160.078842 16565.328125 162.094513 60912.699219 164.109558 3400.227051 165.094589 4697.374023 166.114059 10924.666992 167.109772 11647.329102 171.480194 2898.421387 172.095398 6724.629395 179.109619 7598.382812 181.125153 67203.703125 182.128662 3565.355957 183.12561 4067.840088 183.141022 70151.4375 193.125381 29076.933594 196.073944 3780.983398 196.095856 6181.235352 196.10643 14990.068359 196.144211 2202365.5 196.174088 14055.640625 196.18161 17773.703125 196.716949 2642.241699 199.106445 6369.59375 200.06749 3825.905762 201.105591 17041.964844 208.136215 18506.265625 225.100693 4120.56543 241.117294 3982.163818 244.105087 4997.170898 247.338898 3106.624023 256.147186 10288.114258 266.148926 24965.681641 284.159973 22216.25 299.171204 9080.019531 301.18692 24260.941406 310.212769 5049.086426 311.171204 32327.523438 326.18338 5885.414551 328.198822 102337.40625 328.258514 3285.92749 328.378143 3438.643555 329.075012 2874.532471 END IONS BEGIN IONS TITLE=CCMSLIB00016354279 PEPMASS=196.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Hexanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1cc[nH]c(=O)n1 INCHI=InChI=1S/C10H17N3O/c1-2-3-4-5-7-11-9-6-8-12-10(14)13-9/h6,8H,2-5,7H2,1H3,(H2,11,12,13,14) INCHIAUX=DHGREVUVPGRDLJ-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354279 SCANS=11252 57.07074 7581.916016 71.253937 3397.15625 74.137413 2857.362305 85.076599 37571.082031 85.101402 4429.148438 92.551079 21423.390625 95.024529 6766.975586 112.050781 753875.5 112.11232 67054.289062 125.05912 5554.362305 138.067383 4957.547363 150.091034 11877.994141 151.075256 30734.492188 157.168152 4085.933838 165.054581 8173.82959 166.184052 2770.577393 169.169678 4883.82959 196.076065 6695.431152 196.084473 6516.790039 196.096069 17299.361328 196.106277 50091.625 196.11496 23487.957031 196.144287 6711366.0 196.181442 96128.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016354280 PEPMASS=448.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C16H26N5O8P/c1-2-3-4-5-6-17-16-19-13-10(14(24)20-16)18-8-21(13)15-12(23)11(22)9(29-15)7-28-30(25,26)27/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,25,26,27)(H2,17,19,20,24)/t9-,11-,12-,15-/m1/s1 INCHIAUX=ZITQSBRBXPZVAD-SDBHATRESA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:2080 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354280 SCANS=11253 53.95863 5174.72998 59.036461 35395.101562 78.153702 5528.905273 86.091507 6803.092285 92.551643 40131.390625 97.028763 255253.9375 108.125664 6184.157715 110.034737 9331.299805 128.045105 14698.026367 135.031021 25627.017578 137.045563 21144.675781 151.048615 8717.563477 152.056473 672678.4375 152.069489 10848.918945 153.040649 58881.75 219.122864 9324.500977 236.045105 15877.454102 236.07254 18025.255859 236.085693 35068.308594 236.1008 98746.648438 236.110657 86967.421875 236.150131 14701325.0 236.189743 82023.320312 236.199753 111824.0 236.213257 35247.660156 236.227631 16740.771484 236.241135 16803.404297 237.133743 178318.484375 237.153275 9419.845703 448.15921 82605.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016354281 PEPMASS=470.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Hexanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C16H26N5O8P/c1-2-3-4-5-6-17-16-19-13-10(14(24)20-16)18-8-21(13)15-12(23)11(22)9(29-15)7-28-30(25,26)27/h8-9,11-12,15,22-23H,2-7H2,1H3,(H2,25,26,27)(H2,17,19,20,24)/t9-,11-,12-,15-/m1/s1 INCHIAUX=ZITQSBRBXPZVAD-SDBHATRESA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:2081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354281 SCANS=11254 52.237579 12311.799805 53.417709 2288.259277 56.87394 2501.554688 62.417721 2204.15918 63.420181 2385.280029 79.309212 3250.103516 92.550957 9922.763672 117.5326 2555.1521 119.010468 78306.484375 120.966148 111382.539062 170.06456 2885.504395 216.986893 4226.300781 234.997391 47755.46875 236.149826 41075.125 258.075409 8732.633789 258.13205 981748.1875 276.141205 3419.479004 299.157471 4852.650879 390.172852 23779.318359 470.14032 235444.953125 470.210938 5514.756836 END IONS BEGIN IONS TITLE=CCMSLIB00016354282 PEPMASS=236.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C11H17N5O/c1-2-3-4-5-6-12-11-15-9-8(10(17)16-11)13-7-14-9/h7H,2-6H2,1H3,(H3,12,13,14,15,16,17) INCHIAUX=GKSZXMSYBGLUJH-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354282 SCANS=11255 55.05526 2464.484619 57.070702 9670.148438 59.03656 20454.708984 68.803589 2626.710693 69.840843 2776.106201 85.101562 5293.550781 87.397186 2844.013428 92.548683 6068.01416 92.554001 4875.128906 101.880081 2808.95459 102.127899 13790.518555 107.049248 4671.070801 109.051117 6040.10498 110.03495 22023.400391 112.588463 2766.682373 118.070923 2704.070557 128.045425 57474.335938 128.054321 5134.419434 131.049011 3236.595215 135.029678 50595.015625 135.04393 11791.857422 137.04567 76528.015625 137.056259 4930.391113 137.79715 3094.672607 149.046448 7177.387695 149.059555 29627.619141 151.049911 6418.124512 152.023727 4225.791504 152.031204 10857.914062 152.056519 1610037.125 152.076706 5619.750488 152.082199 13264.974609 153.040543 285689.46875 154.024521 7537.152832 162.055344 6905.22168 163.074982 9297.598633 165.065079 4590.897461 167.056244 8453.900391 190.158173 13643.210938 193.145645 4736.947754 218.117035 13866.286133 219.121964 11432.647461 219.140533 28413.162109 234.136566 4852.708496 236.044876 8514.929688 236.072403 8811.556641 236.086075 22901.341797 236.10054 59402.507812 236.11087 47018.417969 236.150177 8857744.0 236.189667 48463.519531 236.199951 63307.632812 236.214127 22166.326172 236.227036 8961.755859 236.243088 10760.181641 236.268372 4177.622559 237.134079 424843.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354283 PEPMASS=368.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C16H25N5O5/c1-2-3-4-5-6-17-16-19-13-10(14(25)20-16)18-8-21(13)15-12(24)11(23)9(7-22)26-15/h8-9,11-12,15,22-24H,2-7H2,1H3,(H2,17,19,20,25)/t9-,11-,12-,15-/m1/s1 INCHIAUX=OEUDKGXWMSXXOR-SDBHATRESA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354283 SCANS=11256 57.07114 68755.765625 57.67001 62159.300781 59.036442 366256.90625 63.029469 86841.554688 65.251869 71457.875 66.222832 72835.898438 85.029312 83294.257812 92.549088 383069.96875 92.555359 165690.484375 102.077133 86402.429688 110.03566 200566.828125 128.04538 142262.3125 132.556702 78117.03125 133.049103 224364.703125 135.030411 288951.125 137.045288 138612.5625 137.574127 80744.976562 145.34259 78188.09375 152.043854 179488.796875 152.056503 5191439.5 153.040848 454375.03125 194.437241 92588.21875 219.122864 201728.015625 236.07254 179055.546875 236.0867 298023.09375 236.100494 1093848.75 236.110504 666965.125 236.150162 140256432.0 236.189575 902199.5 236.1996 1016200.375 236.214142 371748.34375 236.255005 146533.21875 237.134048 1610841.75 316.147644 106824.390625 322.513672 92282.328125 368.19162 241806.6875 370.736511 90917.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016354284 PEPMASS=349.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Thiamine_Hexanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1nc(C)ncc1C[n+]1csc(CCO)c1C INCHI=InChI=1S/C18H29N4OS/c1-4-5-6-7-9-19-18-16(11-20-15(3)21-18)12-22-13-24-17(8-10-23)14(22)2/h11,13,23H,4-10,12H2,1-3H3,(H,19,20,21)/q+1 INCHIAUX=MPYZAHVRNVOIHN-UHFFFAOYSA-N PUBMED=Hexanal_Amine_batch4_P4_A10.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354284 SCANS=11257 55.054958 5862.797852 55.5588 1778.455444 62.771721 2290.202148 63.02681 1816.991943 83.085876 4356.533691 89.558434 2176.543701 92.550056 8238.503906 96.880661 2393.518799 98.593117 2125.30835 107.060493 8503.402344 114.000504 4833.300781 120.259041 2431.028809 124.08696 60959.945312 124.895866 2535.106934 136.086761 114484.71875 136.095184 1882.682739 148.087006 2793.199707 150.102295 7939.703125 158.792801 2405.968506 160.043381 2200.799316 195.184967 2247.549072 206.164856 1022745.875 243.041687 2549.891113 302.684845 2615.076172 349.084564 9664.935547 349.249207 3632.250488 END IONS BEGIN IONS TITLE=CCMSLIB00016354285 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16(18)19/h15,17H,3-14H2,1-2H3,(H,18,19) INCHIAUX=WGVOFJHUIZLLJX-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354285 SCANS=11258 54.149071 60249.054688 56.562038 193381.15625 56.564548 74134.195312 57.070721 1288339.5 58.06599 991770.75 68.063049 197907.390625 68.073517 65553.976562 70.062897 60540.253906 70.066483 74224.851562 70.850014 61795.660156 71.082626 94193.28125 71.08625 1490697.375 74.213127 52819.003906 78.169571 61890.917969 85.101723 1091411.5 90.055496 2482952.75 92.548668 149382.625 92.554642 152144.484375 167.510651 73871.945312 226.206207 416518.0625 226.252594 78997824.0 226.299667 532499.5 238.252258 130255.453125 244.174881 89523.257812 272.177704 232843.65625 272.196625 464126.625 272.209656 399781.53125 272.258057 85995088.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354286 PEPMASS=272.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C16H33NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16(18)19/h15,17H,3-14H2,1-2H3,(H,18,19) INCHIAUX=WGVOFJHUIZLLJX-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354286 SCANS=11259 56.56234 38234.246094 57.068359 30318.634766 57.07074 236878.125 57.816582 19857.007812 58.065971 258809.578125 61.947319 24320.980469 68.063202 31377.367188 71.086197 281411.25 85.101608 199759.515625 90.055458 519905.5 92.553413 145245.109375 162.469055 25060.193359 226.205658 94398.0625 226.252487 14474536.0 272.257812 15518824.0 272.318176 79484.492188 272.336334 34391.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016354287 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C19H40N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-17(18(24)25)14-13-16-23-19(20)21/h17,22H,2-16H2,1H3,(H,24,25)(H4,20,21,23) INCHIAUX=XWKXGUJWUHVPNL-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354287 SCANS=11260 51.125702 401168.96875 51.29541 420613.0625 52.526112 360670.375 53.54221 432038.65625 54.369789 443281.21875 56.578522 393822.4375 60.05645 14763563.0 68.050194 556006.5 70.065857 22549424.0 70.094742 464526.375 72.081467 6729877.0 84.08123 1446921.75 89.328827 624495.5 92.552643 4531550.5 97.076317 4418526.5 98.060699 3613488.5 112.087173 24622670.0 112.399567 475323.96875 113.0709 2590147.5 114.102814 38492612.0 116.070808 11940203.0 130.097412 23452654.0 130.107101 1096576.625 130.210083 533557.875 140.082108 1284883.875 158.078735 1059940.0 158.092224 48604160.0 158.10376 908932.9375 200.236832 2134229.5 245.248413 562335.125 252.268051 75081352.0 254.283783 99375600.0 279.277252 947550.125 280.262848 1621157.25 294.288513 674671.4375 296.306061 1404855.875 297.289673 4579928.0 298.273499 190134720.0 311.316681 3938704.5 313.331787 4673832.0 327.654449 577810.4375 339.311523 7850186.0 340.295074 7523588.5 357.321777 264966192.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354288 PEPMASS=357.322 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Tridecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C19H40N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-19(21)23-16-13-14-17(20)18(24)25/h17H,2-16,20H2,1H3,(H,24,25)(H3,21,22,23) INCHIAUX=JYZKFZXECVZZDV-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354288 SCANS=11261 51.125702 401168.96875 51.29541 420613.0625 52.526112 360670.375 53.54221 432038.65625 54.369789 443281.21875 56.578522 393822.4375 60.05645 14763563.0 68.050194 556006.5 70.065857 22549424.0 70.094742 464526.375 72.081467 6729877.0 84.08123 1446921.75 89.328827 624495.5 92.552643 4531550.5 97.076317 4418526.5 98.060699 3613488.5 112.087173 24622670.0 112.399567 475323.96875 113.0709 2590147.5 114.102814 38492612.0 116.070808 11940203.0 130.097412 23452654.0 130.107101 1096576.625 130.210083 533557.875 140.082108 1284883.875 158.078735 1059940.0 158.092224 48604160.0 158.10376 908932.9375 200.236832 2134229.5 245.248413 562335.125 252.268051 75081352.0 254.283783 99375600.0 279.277252 947550.125 280.262848 1621157.25 294.288513 674671.4375 296.306061 1404855.875 297.289673 4579928.0 298.273499 190134720.0 311.316681 3938704.5 313.331787 4673832.0 327.654449 577810.4375 339.311523 7850186.0 340.295074 7523588.5 357.321777 264966192.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354289 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15(17(21)22)14-16(18)20/h15,19H,2-14H2,1H3,(H2,18,20)(H,21,22) INCHIAUX=FCGNATVMPKGFLT-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354289 SCANS=11262 51.206429 39831.59375 57.070728 461889.6875 57.072811 43113.949219 60.042389 83134.835938 60.045231 1379388.5 62.276241 39576.460938 63.889389 43099.804688 64.055603 55269.003906 67.324654 58384.042969 70.065842 654971.8125 71.082527 65717.742188 71.08625 698454.375 71.089699 75152.515625 73.488663 36238.886719 74.024353 270139.8125 78.814522 72221.242188 83.086258 72582.007812 84.044884 64785.886719 85.101753 623596.6875 86.09697 414355.84375 87.055763 129718.351562 87.100349 186274.671875 88.039818 13511948.0 92.552979 284730.625 95.055748 47661.429688 97.101608 70952.03125 99.117149 117119.375 100.112579 125047.539062 101.071671 108617.132812 101.115692 100870.890625 111.117432 69537.90625 113.133018 65257.386719 116.034416 146828.453125 116.070686 526451.125 125.547974 48110.46875 127.148109 61850.207031 133.061005 87461.578125 183.210342 135610.859375 200.237411 397254.9375 201.241165 58211.433594 210.220901 289425.1875 226.253021 270422.28125 252.230591 318889.4375 252.268112 1916363.125 256.170868 157920.484375 256.226624 23539200.0 268.299286 1177085.125 269.258209 7036891.0 269.302795 17847408.0 269.362518 136718.15625 270.241913 130571.390625 297.289642 1172478.875 298.236938 3456689.25 298.273468 4043803.0 315.187378 194243.8125 315.202972 148411.203125 315.263611 27317814.0 315.307098 14638297.0 315.339386 328309.53125 315.382874 126715.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016354290 PEPMASS=315.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-15(17(21)22)14-16(18)20/h15,19H,2-14H2,1H3,(H2,18,20)(H,21,22) INCHIAUX=FCGNATVMPKGFLT-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:977 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354290 SCANS=11263 50.34911 94538.289062 51.004669 100585.28125 53.105099 120180.945312 55.080078 117287.765625 57.070839 1228982.25 60.045212 4474938.5 64.055733 170380.671875 69.07061 252389.265625 71.086227 2732158.25 74.024323 864746.6875 76.040047 238408.21875 78.814629 253105.328125 83.08596 239072.765625 84.044884 169265.578125 85.101646 2250347.25 87.055862 129124.828125 87.210663 112576.507812 87.937302 122049.460938 88.039833 43615568.0 92.550629 472988.78125 97.101501 198986.921875 99.117043 394524.46875 101.071358 559973.375 113.132721 286432.21875 116.0345 527065.4375 127.148438 249273.21875 133.060883 344889.96875 135.395035 113772.765625 183.210922 224328.703125 200.236633 279699.46875 210.2211 1061500.0 226.252777 583033.8125 252.23201 991396.8125 256.171051 528534.9375 256.226654 79506560.0 256.269501 300647.25 256.282654 637347.4375 269.258301 23414924.0 270.242523 436977.5 298.237183 11610362.0 298.266815 336753.90625 315.187195 724644.6875 315.201874 380888.15625 315.263702 101555672.0 315.324036 783243.3125 315.339417 773736.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354291 PEPMASS=316.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-15(17(21)22)14-16(19)20/h15,18H,2-14H2,1H3,(H,19,20)(H,21,22) INCHIAUX=FMJVLBHVEALFJZ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354291 SCANS=11264 50.056309 31595.091797 51.8605 32516.271484 55.05537 46955.316406 57.06815 63109.273438 57.070801 841816.0 60.045231 779651.5625 64.05571 39647.914062 69.070793 58415.328125 71.082497 65636.5 71.086273 1128300.25 74.024368 720556.3125 79.060593 97802.945312 83.085999 118337.609375 84.045067 253255.125 85.1017 1050512.25 86.097031 57227.78125 86.105003 74401.75 88.028717 69334.40625 88.039833 12439576.0 89.037712 76940.695312 89.04303 451293.28125 91.457603 52381.394531 92.548279 90058.164062 92.553833 95218.859375 97.101768 85830.546875 98.096786 69880.023438 99.116837 110485.742188 102.055313 1035463.25 113.132751 92998.203125 116.034409 849570.875 116.071213 71634.320312 127.148071 49536.171875 134.044678 1298847.25 144.101685 172668.859375 168.81012 46666.820312 179.515259 37445.585938 183.210434 64640.566406 201.240326 76532.859375 210.221268 303604.625 211.22551 66433.40625 232.656952 43191.832031 252.233093 63437.960938 252.267685 113076.382812 253.234497 55353.898438 253.271469 314060.84375 256.226685 17243642.0 256.248596 291560.5 256.267792 147986.703125 256.282684 134111.46875 257.201782 97024.914062 257.229889 3645418.0 268.299225 386112.03125 269.303711 227194.515625 270.182251 67990.0625 270.241608 12495081.0 270.305481 1894309.0 284.25708 62779.570312 298.237732 56436.644531 298.26828 78712.789062 298.296356 81062.289062 299.239746 602403.1875 299.276276 654650.75 316.170074 159261.890625 316.24646 33773228.0 316.310089 1261495.5 316.346039 110887.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016354292 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16(18(22)23)13-14-17(20)21/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=FYKNGHDWVGRAIA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354292 SCANS=11265 57.070881 81195.890625 58.074059 10250.535156 58.881592 9362.419922 69.034302 10313.954102 70.065987 18603.863281 71.086258 111551.757812 76.133003 9068.006836 79.276573 10379.43457 82.56456 17119.498047 84.039742 12448.199219 84.044937 523610.03125 84.081337 999276.5 85.0289 65269.464844 85.048218 45865.007812 85.079147 19112.019531 85.084663 344026.90625 85.101723 76373.453125 86.096916 24683.359375 86.105049 10549.860352 88.021873 10990.751953 88.039757 28892.882812 98.055496 7527.296387 98.060402 542694.5 98.066887 22998.828125 98.096588 18910.8125 99.057953 14105.511719 99.063408 52475.238281 102.055237 150743.796875 102.092247 11089.180664 112.075928 36958.03125 113.079018 13184.313477 116.070618 55804.238281 130.04982 1901962.0 130.086197 491380.65625 131.033798 35947.117188 131.044678 15214.449219 131.053436 321808.625 131.089661 216335.21875 134.759552 11189.353516 148.042511 23082.6875 148.060257 69363.953125 178.007584 9641.47168 200.236893 143648.546875 201.240341 138344.578125 238.251892 66934.8125 239.255249 11514.474609 256.22583 36172.777344 266.246582 437882.03125 266.282623 143098.859375 267.221985 20571.519531 267.250458 479307.5625 267.286255 1770046.5 267.311646 23801.794922 269.302368 27513.703125 270.24588 88531.109375 271.243652 29785.080078 284.257019 2435610.75 285.297455 90043.695312 294.2966 23470.457031 312.251373 356403.78125 312.307007 300911.15625 313.254852 1171981.75 313.291077 3318785.25 313.325653 44850.199219 330.262268 5571077.0 330.31781 2185234.0 330.349335 33726.792969 330.364258 29182.527344 330.375763 22003.625 330.396698 15149.577148 346.635193 12357.870117 END IONS BEGIN IONS TITLE=CCMSLIB00016354293 PEPMASS=330.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16(18(22)23)13-14-17(20)21/h16,19H,2-15H2,1H3,(H,20,21)(H,22,23) INCHIAUX=FYKNGHDWVGRAIA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354293 SCANS=11266 57.070801 323799.0 70.065933 41171.363281 70.475304 28781.746094 71.063179 45441.339844 71.08625 365659.53125 74.155746 30663.789062 82.564362 62763.203125 84.039879 82119.484375 84.044937 2303694.75 84.050346 40521.859375 84.081207 47227.367188 85.028954 313675.65625 85.101646 273175.375 86.060318 50945.636719 92.549316 76799.664062 92.555344 57550.945312 98.06041 2025541.75 102.055351 549087.9375 114.922897 37609.765625 116.070648 244325.0625 119.345093 36415.601562 130.049805 5161057.5 131.033752 200056.640625 131.053131 130103.21875 148.060242 327030.03125 168.774719 41203.828125 187.682999 34400.933594 200.236816 565019.125 207.367813 36988.765625 238.252472 229023.375 266.21817 71896.148438 266.247345 2291995.5 266.269531 39867.347656 266.277496 62785.402344 267.250397 297956.25 267.286194 113394.15625 284.257751 12331317.0 284.32251 98824.421875 308.986908 44243.492188 312.252594 1848448.0 313.255341 508562.8125 313.291504 238954.9375 330.262878 29954746.0 330.327087 218198.234375 330.346558 187775.890625 339.74585 39726.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016354294 PEPMASS=329.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16(18(22)23)13-14-17(19)21/h16,20H,2-15H2,1H3,(H2,19,21)(H,22,23) INCHIAUX=RJDNWBRMJFZGCN-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354294 SCANS=11267 56.020351 27536.570312 57.070801 221182.3125 63.231289 25784.361328 66.569931 48536.835938 68.193573 27939.800781 70.065727 80590.875 71.086227 270284.53125 76.34671 30615.826172 79.401703 28449.644531 82.327271 29362.794922 84.039879 77625.210938 84.044922 1435588.875 84.081322 6783367.0 85.028893 108870.578125 85.1017 196898.59375 86.096909 113155.570312 90.273689 30583.025391 92.552979 95837.6875 95.04921 36462.351562 96.080788 48888.246094 98.055267 33169.183594 98.060371 1509461.875 98.066856 56874.8125 98.096649 173758.390625 102.055313 295443.625 103.917374 33104.011719 112.075897 336314.71875 112.282654 35050.398438 113.059761 76630.117188 130.049805 9725142.0 130.086166 3705309.25 135.978592 33204.09375 138.382278 28869.429688 159.118073 29472.496094 163.191879 28562.646484 163.658386 34645.539062 200.236832 757284.3125 215.852493 43866.398438 238.251022 151096.8125 252.268539 47662.789062 266.247284 4034631.75 266.283264 9045255.0 266.306519 136845.59375 268.29892 98543.445312 270.242523 187725.140625 270.271454 34203.773438 283.274017 1696579.0 283.30777 136352.515625 284.257782 82034.101562 284.293549 338588.28125 288.251373 53550.050781 293.293518 154267.171875 311.304932 1485875.125 312.213074 46759.800781 312.251923 8276383.0 312.288361 14793928.0 312.318146 191646.703125 312.327026 154477.546875 312.346161 122308.171875 312.364288 131952.75 329.277985 10170581.0 329.315155 10422640.0 347.555878 37856.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016354295 PEPMASS=329.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16(18(22)23)13-14-17(19)21/h16,20H,2-15H2,1H3,(H2,19,21)(H,22,23) INCHIAUX=RJDNWBRMJFZGCN-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354295 SCANS=11268 56.734638 155227.265625 56.820129 160018.9375 57.070869 1325959.25 63.17643 190091.484375 65.179611 201862.625 70.065666 433438.65625 71.086243 1936985.75 80.230598 166168.203125 82.318367 368907.46875 84.039864 470490.0625 84.04496 13798442.0 84.050217 345558.78125 85.028923 1041871.1875 85.101646 1328524.375 92.549133 406718.4375 92.554733 402801.375 98.060417 14542433.0 98.06971 251327.765625 102.055443 1918802.375 130.029999 664315.125 130.049835 104191520.0 200.237152 2591136.5 238.252762 2020093.75 266.247437 43893440.0 283.273926 22383998.0 284.257538 1169669.5 295.274811 235091.953125 312.178528 698753.875 312.252747 99034736.0 329.197632 1097394.75 329.216949 834259.375 329.279236 162065584.0 329.36084 1070151.75 353.278809 255294.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354296 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18/h16H,2-14H2,1H3,(H,17,18) INCHIAUX=QIGCFPDRVPZWCY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354296 SCANS=11269 57.068199 32325.185547 57.07074 415347.65625 59.250778 16160.019531 59.938999 18944.132812 64.559692 29594.855469 71.082657 28145.421875 71.086243 411764.96875 71.090073 20246.564453 72.701027 15107.134766 76.035599 30537.949219 76.039963 793618.5625 76.044273 10346.683594 85.10173 358522.28125 92.552597 63123.621094 96.482933 17017.859375 109.902771 18343.738281 110.382133 18635.646484 212.236908 3795596.75 254.05336 19076.398438 258.169525 35234.058594 258.185638 112860.953125 258.197906 54942.730469 258.24234 15223248.0 258.287018 84014.84375 258.299408 100610.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016354297 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C15H31NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15(17)18/h16H,2-14H2,1H3,(H,17,18) INCHIAUX=QIGCFPDRVPZWCY-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354297 SCANS=11270 51.250118 39172.574219 53.92012 37106.191406 54.60561 41182.972656 57.070728 1830121.75 57.073528 95726.71875 62.777828 40448.328125 64.559181 144378.703125 64.562241 46171.820312 71.08625 1913681.125 76.03997 3419815.0 76.043983 60024.59375 85.096718 70726.921875 85.101723 1433824.0 92.550003 187039.515625 97.101189 64120.1875 112.05101 44307.5 170.924042 48331.167969 212.236923 15966154.0 212.278366 118005.835938 217.338806 55026.292969 258.169739 178134.046875 258.185486 456444.34375 258.197144 312951.375 258.242371 67775144.0 258.287537 445385.96875 258.298737 534929.6875 258.315155 157058.578125 258.34726 74905.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016354298 PEPMASS=357.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Tridecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C20H40N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-21-16-18(23)22-19(17(2)3)20(24)25/h17,19,21H,4-16H2,1-3H3,(H,22,23)(H,24,25)/t19-/m0/s1 INCHIAUX=SXVHIELFYMZGKG-IBGZPJMESA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354298 SCANS=11271 53.058189 8027.075684 57.070728 8927.226562 60.05645 86573.648438 69.070396 4009.461182 70.065842 112972.835938 71.086143 10730.010742 72.081467 67187.898438 73.71917 3255.606689 83.085823 5881.810059 84.081093 15784.699219 85.10154 6499.293945 92.550217 26289.242188 96.044327 12702.601562 97.075943 18732.828125 97.101318 5735.503906 98.060013 11928.614258 112.075172 9599.580078 112.079697 4274.927734 112.087196 132375.953125 113.070534 12289.581055 114.095016 9009.040039 114.102783 212434.46875 116.064133 5110.504883 116.070862 59362.34375 118.078796 3740.27832 118.086357 60970.789062 120.638206 4459.518066 126.562843 3925.298828 129.102097 18126.560547 130.065033 82823.5 130.087585 6542.686035 130.097336 132379.0625 132.044464 29345.378906 132.080536 7107.558594 140.08139 7283.76123 143.072586 6413.79248 144.080582 39860.28125 157.075638 25801.337891 158.046768 7789.965332 158.05986 175682.15625 158.092224 251660.84375 158.102509 3708.47998 158.105698 7636.103516 159.06282 5036.448242 160.075638 5410.007812 162.982651 4379.174316 167.072815 9312.743164 171.091721 44196.078125 188.07019 5372.244141 189.101593 7468.507812 192.639328 4589.448242 200.237061 63656.3125 212.194702 19034.589844 212.204285 17446.189453 212.236908 3409813.25 212.279129 21942.935547 226.252792 57821.484375 228.19635 5744.262207 232.285721 5207.228027 252.247101 5457.760254 252.268021 371439.15625 254.283752 490991.6875 258.241516 6004.541504 280.262878 7470.688965 296.305542 6810.216309 297.290039 28496.964844 298.24646 15444.080078 298.273468 974820.3125 311.305786 55151.550781 313.331909 34128.328125 322.253296 10826.524414 329.317322 11294.996094 339.195038 9093.833984 339.245209 19352.164062 339.278748 1268720.875 340.295258 45707.277344 357.142334 5174.958984 357.197266 5738.681152 357.219574 11550.43457 357.316193 2955221.5 357.412354 4009.867188 357.428406 4815.648926 357.461243 5975.040527 END IONS BEGIN IONS TITLE=CCMSLIB00016354299 PEPMASS=338.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C19H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18(19(23)24)14-17-15-20-16-22-17/h15-16,18,21H,2-14H2,1H3,(H,20,22)(H,23,24) INCHIAUX=WSNUTFQLMSTOSH-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354299 SCANS=11272 54.848969 17128.105469 71.444832 16845.576172 73.067001 46864.921875 82.049561 21313.779297 82.053757 30334.015625 83.060951 1760370.125 83.065689 40548.742188 83.068207 40587.085938 84.567963 21516.964844 88.039413 25668.130859 92.55127 138190.609375 93.044853 39188.03125 95.055054 34169.269531 95.060783 548394.375 95.066742 39487.007812 105.708359 17795.628906 109.063538 62691.210938 110.071533 483654.25 111.055107 25169.544922 124.078201 36861.929688 124.087013 656022.6875 124.873283 17974.753906 139.049805 61565.25 146.003189 16308.061523 156.076706 20863.8125 166.310974 17223.6875 177.911392 18227.490234 198.221085 125173.664062 200.236725 71770.65625 210.220963 36839.917969 212.237244 184995.734375 256.22937 19955.150391 276.260925 18939.539062 277.785706 17285.599609 278.469391 19076.693359 292.204742 120687.421875 292.274109 18908940.0 292.342377 122529.453125 292.380981 23988.757812 294.289886 1458550.75 320.268799 125339.460938 331.898041 23160.326172 338.172058 29948.134766 338.193909 80344.507812 338.27951 13215524.0 338.345123 63685.4375 338.364838 90551.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016354300 PEPMASS=338.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C19H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18(19(23)24)14-17-15-20-16-22-17/h15-16,18,21H,2-14H2,1H3,(H,20,22)(H,23,24) INCHIAUX=WSNUTFQLMSTOSH-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:893 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354300 SCANS=11273 51.078018 86031.390625 58.73674 83556.476562 66.707481 77422.851562 73.06691 280707.6875 73.070663 108450.546875 75.664429 83339.765625 78.505371 95116.546875 82.049454 92457.617188 82.05349 229965.875 83.060944 11102670.0 83.065727 286930.375 84.568169 198910.34375 91.732986 97630.65625 92.548019 228527.890625 92.554497 386816.3125 93.045174 238917.78125 95.060783 3624928.5 95.066643 119064.117188 100.877167 86004.515625 109.063751 328441.0625 110.063759 99732.40625 110.071487 3087917.25 111.055321 236587.40625 112.087097 138240.53125 124.078041 209148.5 124.086983 3890707.0 134.919495 92032.625 139.049561 185764.03125 142.237488 94578.585938 156.077255 186321.5625 180.524933 97513.992188 198.221283 828815.875 200.236816 556673.0625 210.221619 165266.515625 212.237 1359883.25 233.777084 101909.15625 250.251648 92823.71875 275.248138 166990.828125 292.205688 671797.875 292.220917 580124.1875 292.274109 118585480.0 292.342743 688458.0625 294.289856 10514697.0 320.268463 674638.625 338.195129 530375.125 338.279541 87830664.0 338.344971 381340.71875 338.365448 608799.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354301 PEPMASS=360.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Tridecanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C19H35N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-21-18(19(23)24)14-17-15-20-16-22-17/h15-16,18,21H,2-14H2,1H3,(H,20,22)(H,23,24) INCHIAUX=WSNUTFQLMSTOSH-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354301 SCANS=11274 58.468819 1922.783447 61.67371 2205.232422 63.787731 1953.464844 69.410133 2181.94873 92.551659 3824.587646 105.070137 2110.708252 117.042473 34544.515625 132.05307 47496.128906 133.037552 35063.785156 133.060959 14448.208008 134.068588 3529.948242 161.03157 3870.1875 187.700333 2271.701172 197.967102 2696.074707 212.237579 2469.352051 234.218353 7228.354492 252.228195 4585.407715 256.299591 11057.807617 270.224335 5559.632324 278.207306 8535.050781 286.256836 3596.90918 292.274323 4363.658691 300.276459 3901.096924 301.282776 8129.711914 302.285095 16704.595703 308.574615 2407.907959 314.25473 10665.313477 314.286957 6668.150391 316.271179 9546.321289 342.25174 23057.585938 342.292603 3583.116699 348.28949 5013.879395 360.260376 646133.1875 360.332397 15556.344727 END IONS BEGIN IONS TITLE=CCMSLIB00016354302 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H39NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-18(19(21)22)17(3)5-2/h17-18,20H,4-16H2,1-3H3,(H,21,22)/t17-,18-/m0/s1 INCHIAUX=STURJAMAJJBJTR-ROUUACIJSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:1094 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354302 SCANS=11275 57.070938 8916.022461 60.05645 10664.960938 63.844818 2936.200928 64.071838 2412.453613 67.073967 4808.748047 69.070671 4442.822266 69.485237 2334.470703 70.065857 19773.947266 71.086441 7494.050781 72.081451 8277.587891 83.086273 3743.624756 84.081551 6722.598633 85.101791 5838.789062 86.091843 3835.052246 86.096947 58284.550781 86.101936 3695.894531 92.554314 6728.831055 97.07634 5960.375488 97.101761 2854.421875 100.112251 16402.265625 102.828949 2728.091309 104.05294 3504.413574 112.08712 5659.081055 114.102814 87351.953125 115.099663 4731.291504 115.106239 31300.277344 116.070679 29372.222656 116.61969 2719.154541 117.074173 3920.891846 127.630783 3633.989502 128.070557 6694.462402 129.07373 4016.920166 130.09758 9677.94043 131.100647 3950.148193 132.10173 16305.166992 158.079132 2515.997559 158.091675 13494.94043 159.095612 5431.628906 159.574646 3255.698975 168.533508 2454.565918 188.146332 7541.298828 200.237091 12732.21582 208.205872 2885.173828 209.20932 7235.628418 210.221878 7776.295898 211.224136 24701.529297 226.251495 4491.410645 227.255096 7214.862305 252.268143 26806.287109 254.210144 9056.936523 254.283798 28237.962891 255.214661 55929.730469 255.243546 4983.584961 255.287109 222588.09375 268.239441 16089.624023 268.25235 13933.893555 268.299377 2370483.25 268.347504 12333.040039 268.359406 17348.537109 268.393616 3919.393799 269.259766 3824.300537 273.262451 14412.850586 286.255249 27630.074219 288.47348 2571.140381 296.25351 3621.435791 296.291046 2649.639404 297.236664 3734.097656 297.287537 17659.761719 298.241394 4418.584473 298.273682 55066.980469 314.262329 98187.78125 314.304291 1711210.25 314.334167 104128.640625 315.299561 26124.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016354303 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C19H39NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-20-18(19(21)22)17(3)5-2/h17-18,20H,4-16H2,1-3H3,(H,21,22)/t17-,18-/m0/s1 INCHIAUX=STURJAMAJJBJTR-ROUUACIJSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354303 SCANS=11276 51.665951 109007.960938 57.070751 545709.4375 67.073463 314627.3125 69.07061 786608.4375 70.066521 90648.570312 71.086273 615355.8125 78.574432 293350.5625 85.101807 507036.09375 86.096962 5534605.0 86.102592 134753.4375 88.04007 101510.796875 92.551712 698157.9375 100.10643 125794.75 100.112457 1956041.375 116.285713 99073.5625 128.10675 186006.828125 130.219925 103889.617188 130.810547 114732.5 132.101913 946498.5 133.530426 108429.953125 135.944962 93260.03125 158.096741 96584.601562 173.391235 94543.195312 198.221695 301973.375 200.237274 551936.4375 226.252075 320193.34375 227.255142 254122.84375 240.268509 249545.03125 241.711319 125664.460938 254.283844 145112.90625 255.242615 244946.375 268.222504 392152.15625 268.239594 1133535.875 268.252014 837449.1875 268.299408 158903504.0 268.347504 827544.1875 268.359406 1162146.875 268.377502 376492.78125 269.257477 201943.453125 273.262421 293105.5 286.255707 138712.171875 314.228638 907491.9375 314.244598 770993.9375 314.304718 125001536.0 314.365784 606207.4375 314.380798 889567.6875 314.402344 274768.3125 314.446014 206391.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016354304 PEPMASS=329.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-17-14-12-15-18(20)19(22)23/h18,21H,2-17,20H2,1H3,(H,22,23) INCHIAUX=QACLGSVAABNKOE-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354304 SCANS=11277 54.974072 24397.945312 56.050339 33721.984375 56.488659 19814.458984 57.070969 74395.484375 59.79211 20942.429688 59.99942 19590.914062 66.570236 23711.792969 68.458267 21704.759766 70.066132 31985.84375 71.086197 144405.921875 73.852493 22723.642578 78.070923 40981.257812 82.32737 26642.892578 84.040169 23149.828125 84.044937 619750.75 84.081306 5946335.0 85.029213 31093.660156 85.065277 40088.359375 85.101547 82831.367188 86.097023 109514.164062 92.54763 32925.347656 92.553848 156609.5625 95.049637 46278.980469 98.06041 599720.4375 98.066803 35195.480469 98.096893 149468.640625 98.750397 22351.423828 102.055183 154953.078125 102.091843 25984.984375 103.366867 23316.914062 112.07592 283598.125 113.060249 31771.566406 117.497429 21425.210938 128.071289 23203.275391 130.029587 35939.855469 130.049789 4330223.0 130.078491 51980.210938 130.086121 3357209.5 200.237 674511.625 211.465454 24039.357422 220.174408 22899.882812 238.253113 58012.152344 252.268051 41702.820312 266.247711 1756462.75 266.283478 7637806.5 266.305634 137739.5625 268.299683 101881.328125 270.24176 172215.5625 270.269714 23193.892578 283.274261 837149.1875 283.308655 95994.523438 284.261627 46444.441406 284.293884 266303.71875 293.294373 107416.859375 294.278473 43338.855469 311.304871 1290188.0 312.252441 3745372.25 312.288544 13721314.0 312.316803 220249.859375 312.346527 86752.1875 312.364227 101659.484375 329.254211 87446.601562 329.278229 5392112.0 329.315247 10454379.0 329.378601 68738.953125 329.394653 58567.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016354305 PEPMASS=329.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-13-16-21-17-14-12-15-18(20)19(22)23/h18,21H,2-17,20H2,1H3,(H,22,23) INCHIAUX=QACLGSVAABNKOE-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354305 SCANS=11278 57.068501 32934.734375 57.070801 310770.71875 61.932308 27107.716797 66.021347 31388.628906 70.065849 52362.714844 70.514359 31853.175781 71.086243 367304.6875 73.806313 32060.294922 77.429466 32075.957031 82.318283 60182.636719 84.039848 95479.5 84.044937 2882668.0 84.048752 59527.644531 84.050133 72631.984375 84.081306 463502.28125 85.028923 231892.140625 85.101677 339216.46875 86.060349 77624.484375 92.547279 47829.183594 92.552597 131420.609375 98.060402 2845998.75 100.888573 34434.382812 102.055344 288374.96875 112.039093 42635.828125 130.049835 19447580.0 130.085892 222437.34375 200.236893 551114.0 238.252716 214409.515625 266.188324 51873.488281 266.247437 8244411.5 266.282074 487569.03125 283.240417 51884.777344 283.273895 3900467.0 284.258026 218312.96875 288.252075 77110.585938 311.306091 93656.5 312.178284 120516.40625 312.252899 17434596.0 312.287201 1127161.625 324.277649 45133.742188 329.197693 169239.4375 329.216858 138139.9375 329.279236 26257948.0 329.312469 1115017.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354306 PEPMASS=329.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-21-18(19(22)23)15-12-13-16-20/h18,21H,2-17,20H2,1H3,(H,22,23) INCHIAUX=IIFGDJCUTXRULH-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354306 SCANS=11279 54.974072 24397.945312 56.050339 33721.984375 56.488659 19814.458984 57.070969 74395.484375 59.79211 20942.429688 59.99942 19590.914062 66.570236 23711.792969 68.458267 21704.759766 70.066132 31985.84375 71.086197 144405.921875 73.852493 22723.642578 78.070923 40981.257812 82.32737 26642.892578 84.040169 23149.828125 84.044937 619750.75 84.081306 5946335.0 85.029213 31093.660156 85.065277 40088.359375 85.101547 82831.367188 86.097023 109514.164062 92.54763 32925.347656 92.553848 156609.5625 95.049637 46278.980469 98.06041 599720.4375 98.066803 35195.480469 98.096893 149468.640625 98.750397 22351.423828 102.055183 154953.078125 102.091843 25984.984375 103.366867 23316.914062 112.07592 283598.125 113.060249 31771.566406 117.497429 21425.210938 128.071289 23203.275391 130.029587 35939.855469 130.049789 4330223.0 130.078491 51980.210938 130.086121 3357209.5 200.237 674511.625 211.465454 24039.357422 220.174408 22899.882812 238.253113 58012.152344 252.268051 41702.820312 266.247711 1756462.75 266.283478 7637806.5 266.305634 137739.5625 268.299683 101881.328125 270.24176 172215.5625 270.269714 23193.892578 283.274261 837149.1875 283.308655 95994.523438 284.261627 46444.441406 284.293884 266303.71875 293.294373 107416.859375 294.278473 43338.855469 311.304871 1290188.0 312.252441 3745372.25 312.288544 13721314.0 312.316803 220249.859375 312.346527 86752.1875 312.364227 101659.484375 329.254211 87446.601562 329.278229 5392112.0 329.315247 10454379.0 329.378601 68738.953125 329.394653 58567.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016354307 PEPMASS=329.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C19H40N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-21-18(19(22)23)15-12-13-16-20/h18,21H,2-17,20H2,1H3,(H,22,23) INCHIAUX=IIFGDJCUTXRULH-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354307 SCANS=11280 57.068501 32934.734375 57.070801 310770.71875 61.932308 27107.716797 66.021347 31388.628906 70.065849 52362.714844 70.514359 31853.175781 71.086243 367304.6875 73.806313 32060.294922 77.429466 32075.957031 82.318283 60182.636719 84.039848 95479.5 84.044937 2882668.0 84.048752 59527.644531 84.050133 72631.984375 84.081306 463502.28125 85.028923 231892.140625 85.101677 339216.46875 86.060349 77624.484375 92.547279 47829.183594 92.552597 131420.609375 98.060402 2845998.75 100.888573 34434.382812 102.055344 288374.96875 112.039093 42635.828125 130.049835 19447580.0 130.085892 222437.34375 200.236893 551114.0 238.252716 214409.515625 266.188324 51873.488281 266.247437 8244411.5 266.282074 487569.03125 283.240417 51884.777344 283.273895 3900467.0 284.258026 218312.96875 288.252075 77110.585938 311.306091 93656.5 312.178284 120516.40625 312.252899 17434596.0 312.287201 1127161.625 324.277649 45133.742188 329.197693 169239.4375 329.216858 138139.9375 329.279236 26257948.0 329.312469 1115017.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354308 PEPMASS=332.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18(20)21)14-16-22-2/h17,19H,3-16H2,1-2H3,(H,20,21)/t17-/m0/s1 INCHIAUX=DPBFBPDGSJRXAC-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354308 SCANS=11281 56.050381 124177.484375 57.07077 103583.515625 57.52914 18947.773438 61.011539 52995.601562 68.058739 29914.523438 68.125359 17178.460938 69.070267 19532.333984 70.06562 45350.726562 70.487663 17598.679688 71.086037 87025.375 73.01136 111237.054688 83.063477 42190.90625 85.028618 35218.339844 85.10141 67403.945312 87.026741 139079.59375 90.037689 471991.875 92.549797 93840.828125 100.021431 77810.226562 102.054993 37531.933594 104.053131 424059.5 105.00042 28517.595703 105.036598 24909.230469 106.765762 23194.179688 114.037132 36737.222656 118.032303 120942.476562 132.04747 66424.367188 133.031677 2512415.25 133.04039 25333.611328 133.042252 29082.888672 150.057877 148769.109375 200.237015 138235.984375 226.251999 28277.892578 238.252472 2663495.25 238.271088 48034.792969 246.628693 25893.919922 259.500946 21844.869141 260.975098 20230.400391 262.943939 19925.142578 272.240051 11765001.0 272.300476 83619.40625 282.224304 589551.1875 284.258026 447522.3125 286.255676 2271378.25 298.273468 60894.949219 300.236725 111383.078125 314.251007 59016.445312 332.155273 40198.480469 332.178986 106076.226562 332.261047 17148154.0 332.325714 69559.53125 332.343781 133913.609375 332.367523 43736.164062 350.084229 22877.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016354309 PEPMASS=332.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18(20)21)14-16-22-2/h17,19H,3-16H2,1-2H3,(H,20,21)/t17-/m0/s1 INCHIAUX=DPBFBPDGSJRXAC-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354309 SCANS=11282 56.05043 22849.896484 57.07082 19323.085938 60.887772 6236.141602 61.011539 45041.902344 67.130043 6700.760742 70.065697 30765.535156 71.086166 19102.378906 73.011238 14153.482422 75.026939 8102.306152 83.064117 8352.30957 85.028976 15894.787109 85.101784 13962.583984 87.026863 108122.289062 88.03994 8591.716797 89.042664 9110.794922 90.037743 33291.210938 92.548508 16354.793945 92.554802 23527.773438 102.05526 25064.664062 104.053177 84963.046875 105.000977 9684.883789 105.037132 27532.466797 108.272087 7432.652832 118.031738 7269.930176 133.031693 1899532.25 150.058395 39746.882812 200.236877 25254.134766 238.252548 1416901.25 272.240143 751131.25 282.223938 36203.332031 284.257812 312559.34375 286.255737 1659772.5 311.802612 7765.733398 315.263702 10034.191406 315.298431 10573.899414 332.155701 10895.525391 332.178589 27447.642578 332.261108 4714862.5 332.368134 12618.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016354310 PEPMASS=332.261 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C18H37NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18(20)21)14-16-22-2/h17,19H,3-16H2,1-2H3,(H,20,21)/t17-/m0/s1 INCHIAUX=DPBFBPDGSJRXAC-KRWDZBQOSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354310 SCANS=11283 56.050388 10496.558594 57.070709 12077.373047 61.011532 19727.570312 70.065826 22427.935547 71.086281 14210.344727 71.716263 2570.769531 83.063843 4609.646973 83.085732 2873.549316 84.044884 4750.947754 84.081322 41494.945312 85.028809 11449.703125 85.084541 18787.267578 85.101608 9960.163086 87.02681 49057.097656 88.039673 5459.150879 89.042221 4514.973145 90.037621 14162.230469 92.553833 9270.018555 97.101357 5433.400879 98.09671 4703.319336 102.055397 16762.621094 104.053123 38776.351562 105.000702 5697.957031 105.037079 11339.549805 116.070801 9628.644531 117.074364 3955.025146 118.032494 3310.806396 118.068008 3534.369385 128.070465 6194.60498 130.049377 4003.760742 130.086151 12934.34668 131.089417 16080.852539 132.091003 16647.287109 133.031693 935968.0625 133.093628 4495.072266 142.086182 10033.017578 143.089722 5244.560547 150.058075 21964.019531 160.060226 4460.906738 167.070068 8307.763672 200.237549 18114.353516 201.241135 3464.78833 202.243713 3253.377441 223.280411 3441.918457 224.23703 5499.118652 238.252472 701694.5625 254.210907 8330.506836 267.286957 13045.760742 268.2258 7327.28125 268.288269 4484.412598 269.268158 4224.398438 269.294098 20337.132812 272.240112 326487.875 282.223907 21295.097656 283.247314 3857.443604 284.257935 164608.578125 284.289703 6711.838379 286.255798 863728.6875 287.303528 6395.55957 288.250702 4139.26123 296.276001 4711.461426 297.261841 8999.598633 300.271027 4963.072266 314.22821 22231.410156 314.288666 4911.875 315.268677 11704.967773 315.300018 64139.480469 332.155243 5310.285645 332.178833 11976.774414 332.19519 9206.25293 332.261383 2050447.375 332.29248 74366.15625 332.319702 111627.195312 332.778839 4194.030762 END IONS BEGIN IONS TITLE=CCMSLIB00016354311 PEPMASS=315.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Tridecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-14-17(19)18(21)22/h17,20H,2-16,19H2,1H3,(H,21,22) INCHIAUX=ZAZUUEOBQLXFMA-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354311 SCANS=11284 52.649738 19349.820312 53.162281 20567.945312 57.06815 42998.578125 57.070759 321896.9375 57.07328 39746.34375 57.12653 19073.912109 60.045212 916319.125 60.047352 13265.981445 64.05571 38479.699219 67.510162 25545.84375 69.070702 81774.257812 70.06588 83351.929688 71.086243 486673.09375 74.024246 185096.0625 78.814728 47811.117188 83.086227 55116.128906 83.665123 24635.857422 84.044922 41461.621094 85.101723 401415.625 87.05584 50226.882812 88.02874 51230.847656 88.039787 9473658.0 92.549553 63721.660156 92.554893 47983.359375 97.101677 61295.542969 99.117104 77431.414062 101.07151 88691.5625 111.117012 38798.613281 113.132881 47688.941406 116.034416 93285.9375 116.07061 76504.726562 127.148087 51420.742188 130.05011 57639.335938 133.060669 66996.117188 135.733658 22891.402344 135.828049 24442.847656 141.164673 28883.886719 145.133789 52683.585938 159.382645 22992.025391 183.210327 60511.453125 200.237259 109848.351562 210.220917 245364.546875 226.250992 150917.453125 227.249207 28463.714844 230.34198 28588.957031 252.231705 191564.25 252.268448 292236.96875 256.155273 45435.496094 256.171112 136017.90625 256.182007 106041.65625 256.226562 16698377.0 256.271729 72577.242188 256.282562 111203.710938 269.258209 4838880.5 269.304688 146329.953125 270.242279 85012.359375 291.839081 27933.142578 297.288666 188912.671875 298.237122 2780630.25 298.273254 648753.375 315.187408 143033.6875 315.202759 108134.015625 315.263611 19031416.0 315.339966 108676.070312 339.265167 28127.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354312 PEPMASS=315.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Tridecanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C18H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-17(18(21)22)14-13-15-19/h17,20H,2-16,19H2,1H3,(H,21,22) INCHIAUX=LBYMOELYHIEYJJ-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354312 SCANS=11285 52.649738 19349.820312 53.162281 20567.945312 57.06815 42998.578125 57.070759 321896.9375 57.07328 39746.34375 57.12653 19073.912109 60.045212 916319.125 60.047352 13265.981445 64.05571 38479.699219 67.510162 25545.84375 69.070702 81774.257812 70.06588 83351.929688 71.086243 486673.09375 74.024246 185096.0625 78.814728 47811.117188 83.086227 55116.128906 83.665123 24635.857422 84.044922 41461.621094 85.101723 401415.625 87.05584 50226.882812 88.02874 51230.847656 88.039787 9473658.0 92.549553 63721.660156 92.554893 47983.359375 97.101677 61295.542969 99.117104 77431.414062 101.07151 88691.5625 111.117012 38798.613281 113.132881 47688.941406 116.034416 93285.9375 116.07061 76504.726562 127.148087 51420.742188 130.05011 57639.335938 133.060669 66996.117188 135.733658 22891.402344 135.828049 24442.847656 141.164673 28883.886719 145.133789 52683.585938 159.382645 22992.025391 183.210327 60511.453125 200.237259 109848.351562 210.220917 245364.546875 226.250992 150917.453125 227.249207 28463.714844 230.34198 28588.957031 252.231705 191564.25 252.268448 292236.96875 256.155273 45435.496094 256.171112 136017.90625 256.182007 106041.65625 256.226562 16698377.0 256.271729 72577.242188 256.282562 111203.710938 269.258209 4838880.5 269.304688 146329.953125 270.242279 85012.359375 291.839081 27933.142578 297.288666 188912.671875 298.237122 2780630.25 298.273254 648753.375 315.187408 143033.6875 315.202759 108134.015625 315.263611 19031416.0 315.339966 108676.070312 339.265167 28127.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354313 PEPMASS=348.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22(24)25)19-20-16-13-12-14-17-20/h12-14,16-17,21,23H,2-11,15,18-19H2,1H3,(H,24,25) INCHIAUX=ASAGAUMJGIIFSK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354313 SCANS=11286 53.473061 4832.256348 56.62822 4176.262695 57.07077 36448.917969 62.43399 3889.165527 69.136101 4616.341309 71.086372 46044.308594 75.569557 9700.168945 82.858093 4520.868164 85.101532 29082.234375 87.070534 10127.817383 88.039841 54732.433594 92.315292 4976.943359 92.552643 17182.431641 103.05452 60735.59375 105.070084 52914.246094 107.049156 32903.1875 117.069794 6268.815918 120.080872 665398.625 131.049118 118239.992188 133.030823 6959.524414 134.096329 236620.953125 140.89917 4657.088379 146.09935 8388.858398 149.027374 6672.547363 149.059418 34861.0625 154.274078 5089.617676 162.091766 23679.316406 166.086014 96705.875 200.237289 46140.046875 205.183975 6108.168457 212.237488 16686.267578 238.25264 34836.035156 256.226562 82563.773438 260.003937 5101.575684 284.258514 38530.441406 288.257294 9556.054688 292.273743 62888.128906 302.212616 34255.683594 302.22644 27930.710938 302.283661 4499390.5 302.341095 21059.1875 302.355316 30645.796875 302.376038 12207.125 330.24527 6425.084961 330.278625 21256.142578 348.199341 32053.974609 348.289062 4633298.0 348.377441 32145.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016354314 PEPMASS=348.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23-21(22(24)25)19-20-16-13-12-14-17-20/h12-14,16-17,21,23H,2-11,15,18-19H2,1H3,(H,24,25) INCHIAUX=ASAGAUMJGIIFSK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354314 SCANS=11287 57.070961 144645.9375 62.03833 13080.288086 71.08625 252465.46875 75.56945 62433.953125 85.101707 153348.515625 87.070427 60651.449219 88.039864 140555.46875 89.065727 16649.173828 92.550201 128715.234375 93.070396 24590.341797 103.039383 17541.234375 103.047722 35119.359375 103.054573 457251.46875 105.07016 392963.0625 107.049454 222579.34375 108.509819 16745.341797 117.070503 26389.117188 120.080879 4872206.0 131.049057 783678.8125 133.064636 23181.095703 134.085632 38710.382812 134.096313 1812743.75 149.05957 254764.75 160.992355 19511.550781 162.090942 146731.515625 166.075409 14580.419922 166.086029 668098.5625 185.096313 17957.150391 200.237213 295873.84375 200.255798 18981.726562 212.23671 113257.234375 256.226044 247644.140625 260.507233 20560.119141 284.258698 18356.447266 302.171814 36118.25 302.1922 81762.164062 302.212067 245065.90625 302.226501 187082.375 302.283691 31146110.0 302.341064 158855.65625 302.355286 211581.34375 302.376373 65799.796875 302.41629 31454.433594 330.278595 160141.96875 348.199554 205302.015625 348.220459 142414.0 348.289062 28959122.0 348.359619 170387.203125 348.377472 188299.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016354315 PEPMASS=298.273 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-14-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21) INCHIAUX=GEALLIOJLHLIRT-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354315 SCANS=11288 55.570541 171544.25 57.07095 319101.21875 63.065948 262948.28125 66.188507 170222.546875 70.062553 163204.84375 70.065857 2997455.75 71.086197 507372.71875 74.566803 464449.96875 81.102676 174443.53125 84.081337 2372836.0 92.549667 925468.5625 99.882812 192911.84375 116.070847 2214444.5 119.906311 177745.203125 252.268112 108816872.0 252.322006 789242.875 254.215836 228049.1875 258.37793 209252.390625 298.202637 1879896.875 298.219086 1149343.0 298.273529 268634336.0 298.343231 1869913.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354316 PEPMASS=298.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-14-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21) INCHIAUX=GEALLIOJLHLIRT-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354316 SCANS=11289 52.494381 84848.507812 57.0709 99941.65625 57.17168 99171.40625 58.767811 96461.960938 61.786049 91439.703125 70.065857 1329451.0 71.086151 265054.0 71.462372 103345.617188 74.566902 302133.6875 84.081337 1453321.875 85.10154 199296.859375 86.180908 112462.640625 92.552711 988501.0 116.070877 1114571.25 120.696938 131387.9375 123.416962 116201.421875 125.038689 111992.648438 150.013565 127606.640625 252.213364 419375.125 252.268112 62486020.0 252.322205 418157.0 288.073456 125368.148438 298.125702 177629.5 298.162628 214679.015625 298.203094 991778.3125 298.219269 763027.9375 298.273529 140112448.0 298.329712 744361.125 298.344086 879041.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354317 PEPMASS=320.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Tridecanal (known isomers: 0; isobaric peaks in run: 8) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C18H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-16-13-14-17(19)18(20)21/h17H,2-16H2,1H3,(H,20,21) INCHIAUX=GEALLIOJLHLIRT-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354317 SCANS=11290 51.37558 1513.829712 57.070671 3233.246338 68.56266 1817.059326 71.086021 2156.480469 73.979637 2279.070068 85.101341 3002.515137 88.039963 3632.172607 92.552811 12022.009766 103.054291 8388.504883 105.06987 8985.251953 107.049271 4864.557617 120.072304 4671.79834 120.080833 79778.28125 120.089287 5318.092773 121.064163 3269.2854 131.049042 14110.524414 131.056976 2570.327637 134.096313 27132.505859 149.059845 3732.202393 156.329987 2885.825684 166.086639 11005.518555 172.207596 2930.156006 213.234528 2229.216553 228.195969 4056.915039 243.776718 2589.778564 249.199371 2355.862793 274.252411 556400.6875 320.25769 580518.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016354318 PEPMASS=288.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(14-18)16(19)20/h15,17-18H,2-14H2,1H3,(H,19,20) INCHIAUX=OIDBJRMONQKJQM-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:875 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354318 SCANS=11291 53.455711 71111.507812 56.05019 371707.46875 57.06852 121034.085938 57.070759 1155909.75 60.042461 162083.359375 60.045219 2414744.5 60.04821 49874.15625 60.54921 69258.578125 60.560848 91568.445312 61.953991 70275.820312 62.842251 68211.601562 67.593147 76823.320312 70.06591 609986.0625 71.08625 1356388.375 72.062103 125327.445312 74.06073 1321862.125 82.24382 81160.960938 84.044746 116238.578125 85.101791 1054011.625 87.022476 86998.226562 88.039841 1616025.75 92.548317 364134.875 92.554817 385288.90625 102.055206 282557.34375 106.043243 184887.171875 106.050133 2637494.5 122.970802 97179.671875 157.285614 88721.21875 198.222778 102620.445312 224.237091 1674542.75 242.247421 29846146.0 252.231766 147319.453125 270.24234 9981849.0 288.167053 181270.265625 288.186279 429163.125 288.199738 398235.8125 288.252808 67402160.0 288.306 412455.75 288.319336 507854.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354319 PEPMASS=288.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(14-18)16(19)20/h15,17-18H,2-14H2,1H3,(H,19,20) INCHIAUX=OIDBJRMONQKJQM-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354319 SCANS=11292 54.10239 10939.942383 56.050179 48608.308594 57.070728 217133.015625 57.126461 10881.693359 60.04245 21209.974609 60.045212 322115.0 60.048229 16859.933594 60.560871 14437.999023 67.199417 10352.234375 68.797699 12046.358398 69.070679 14714.810547 70.065804 125779.554688 71.082603 12370.321289 71.086212 245387.734375 72.061943 30933.470703 74.057167 19350.136719 74.060707 219584.828125 80.482773 12297.056641 82.510162 13016.313477 83.08593 23147.511719 84.044907 27036.242188 85.101723 172963.359375 88.039787 332035.53125 88.04509 17487.591797 91.718277 12341.467773 92.55262 45455.847656 94.946617 12549.648438 102.055099 58906.613281 106.050117 532997.3125 106.057266 26177.558594 111.300293 11593.888672 133.031723 35797.289062 167.406342 14717.723633 194.189209 21679.908203 212.690109 13919.491211 220.511932 16734.558594 224.214996 18766.789062 224.23674 280958.09375 228.195953 26671.548828 242.195999 51549.746094 242.247299 5202425.5 252.231903 35510.300781 257.207489 13839.477539 270.242249 1724157.25 288.14856 17475.076172 288.200134 153930.390625 288.252625 11772441.0 288.306 41453.4375 288.319702 75203.789062 288.33847 30979.642578 288.376129 16726.832031 END IONS BEGIN IONS TITLE=CCMSLIB00016354320 PEPMASS=302.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C17H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-16(15(2)19)17(20)21/h15-16,18-19H,3-14H2,1-2H3,(H,20,21) INCHIAUX=QTVAVDAPPUAQOE-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354320 SCANS=11293 54.202381 47168.398438 55.049919 41552.886719 56.051029 536815.4375 56.959339 36276.09375 57.068481 135169.328125 57.071442 1003306.4375 58.06646 66001.132812 62.607719 53453.371094 64.065567 48224.746094 67.055382 49632.75 69.071213 111146.585938 70.066681 158229.890625 71.08287 78275.921875 71.087082 1097526.0 72.082321 204399.234375 74.054649 65637.445312 74.05719 148270.40625 74.061562 1871545.375 75.566422 87795.546875 83.086792 108887.523438 84.045837 92196.984375 84.082329 145526.59375 85.097153 53592.890625 85.101753 891512.9375 86.097649 64651.046875 88.077187 265493.40625 90.038071 51766.621094 92.034279 126826.984375 92.55056 186608.53125 97.102341 107757.742188 98.061249 166543.59375 102.038429 155915.46875 102.055313 2388797.75 102.092583 79405.851562 106.049423 112954.0625 112.113373 50559.972656 116.070877 1184756.375 120.065712 881440.3125 130.086288 276312.65625 151.582718 55748.691406 185.215042 49849.683594 210.223618 57282.777344 212.313614 56976.480469 219.266769 52363.527344 224.23674 65855.414062 228.232468 99472.484375 228.293549 49718.183594 238.252533 3828162.75 240.268539 283728.0 242.247543 105522.523438 250.822739 54832.21875 254.28389 516466.3125 255.287582 359969.46875 256.240082 180680.25 256.263428 17424160.0 256.290436 2341158.0 258.24231 1042167.6875 266.247375 1855604.625 270.243256 104682.921875 272.240295 210911.890625 273.243866 205281.71875 274.235535 4737342.0 284.258545 15010727.0 302.19635 280446.25 302.210052 121473.84375 302.236969 1747004.0 302.268158 44587420.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354321 PEPMASS=302.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C17H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-16(15(2)19)17(20)21/h15-16,18-19H,3-14H2,1-2H3,(H,20,21) INCHIAUX=QTVAVDAPPUAQOE-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354321 SCANS=11294 56.050369 3949719.25 57.07085 6292548.0 57.073528 513361.78125 58.06583 626603.0625 69.070518 400355.96875 70.065666 1202213.0 71.082649 503700.03125 71.086273 8074034.0 72.081306 1624741.125 74.056717 869841.6875 74.06076 14394259.0 75.565819 697855.9375 77.812813 302359.6875 84.081253 817733.25 85.096748 381907.0625 85.101753 6636097.0 88.076286 2196951.5 88.70874 324737.65625 89.288353 337390.1875 90.456146 305434.34375 92.553726 1488335.5 97.101913 349315.75 98.060303 1485619.25 102.055328 17069780.0 116.062897 561073.625 116.070824 9857951.0 120.06575 6094731.5 195.037643 431365.28125 198.221451 1072347.5 237.301712 386396.625 238.227676 727091.9375 238.252609 25836362.0 240.267883 2126094.0 242.245926 698717.5625 256.263092 133937928.0 256.318207 976935.4375 258.242401 7461637.5 266.218567 452821.5625 266.247559 14923817.0 284.257965 111474992.0 302.135834 531121.25 302.197571 2621890.75 302.211029 2147415.0 302.268555 388109504.0 302.324341 1693896.0 302.340363 2965988.75 302.380493 627605.625 312.715332 460678.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354322 PEPMASS=387.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C24H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-25-23(24(27)28)18-20-19-26-22-16-13-12-15-21(20)22/h12-13,15-16,19,23,25-26H,2-11,14,17-18H2,1H3,(H,27,28) INCHIAUX=CVCFLNJYDMMKQV-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354322 SCANS=11295 57.070911 68841.21875 59.475811 24640.154297 60.045212 216170.875 64.490479 31431.191406 67.345039 29150.023438 71.086166 105941.132812 74.024178 56283.585938 76.641548 29150.058594 84.952843 34421.800781 85.101517 87181.71875 88.039833 2853899.75 88.044327 46550.742188 89.449257 32704.515625 92.550537 125372.976562 115.054657 46369.765625 117.057426 121868.421875 117.070549 40881.257812 118.065224 442738.9375 123.402939 28236.427734 124.55217 30050.349609 130.065125 46194.867188 132.054413 47490.191406 132.060303 125005.484375 132.080734 21154692.0 132.096542 109107.515625 132.101547 148996.5 143.072952 63676.210938 144.044708 55272.167969 144.080673 1127608.625 146.059875 5826065.0 159.091797 45762.964844 160.075317 89400.335938 170.059799 429949.9375 179.181976 30602.433594 188.070374 16528169.0 188.105362 117893.351562 200.236923 542082.125 210.220169 51203.816406 256.226624 5744097.0 274.948669 34976.949219 341.294403 728270.9375 370.262634 88883.484375 387.299896 8193813.0 387.403229 46975.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016354323 PEPMASS=387.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C24H38N2O2/c1-2-3-4-5-6-7-8-9-10-11-14-17-25-23(24(27)28)18-20-19-26-22-16-13-12-15-21(20)22/h12-13,15-16,19,23,25-26H,2-11,14,17-18H2,1H3,(H,27,28) INCHIAUX=CVCFLNJYDMMKQV-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354323 SCANS=11296 51.024281 55536.839844 57.070759 200615.375 60.045261 500539.84375 63.222832 60061.429688 64.692543 61029.816406 71.086128 311703.40625 74.024269 151688.328125 75.607918 61866.644531 82.643517 62796.320312 85.101593 223165.75 88.039848 8060436.5 88.044388 68651.4375 88.047699 117528.015625 92.552292 326093.5625 107.141899 65258.199219 115.05455 128564.171875 116.39537 74233.929688 117.057564 376652.4375 117.07016 110994.992188 118.065193 1055739.875 130.065704 209660.125 132.041992 120988.765625 132.059906 350635.1875 132.08075 61247060.0 132.096558 330848.21875 132.10144 433516.28125 132.11322 106522.882812 132.124237 99996.585938 141.127243 76666.5 142.065506 225314.28125 143.073303 256424.890625 144.044418 156339.9375 144.080673 3270617.0 146.059906 17297790.0 160.075684 234240.359375 170.059845 1075618.25 175.437622 92430.96875 188.035355 302705.71875 188.042679 257966.921875 188.070389 47707204.0 188.105347 340549.84375 188.145172 92638.34375 200.237015 1510592.125 207.557281 79957.421875 210.222672 118716.5625 249.404205 79095.304688 256.226685 15513904.0 328.242218 91703.976562 341.294434 2108675.5 351.667358 82713.34375 387.299927 25215188.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354324 PEPMASS=364.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-21(22(25)26)18-19-13-15-20(24)16-14-19/h13-16,21,23-24H,2-12,17-18H2,1H3,(H,25,26) INCHIAUX=VMAHQODAVCYUQS-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354324 SCANS=11297 56.05357 2312.360596 57.07048 7782.873535 60.868439 2348.010254 71.085983 10062.539062 84.823982 2563.733398 85.101334 9203.539062 91.054443 6582.055664 91.069252 3301.159424 92.548782 11332.716797 92.555283 7151.43457 95.049316 7046.685059 96.813904 2203.425781 100.062553 2417.337891 108.284531 3225.537842 119.040848 5038.063965 119.04921 88487.695312 121.064873 45866.140625 123.034866 3370.435303 123.044121 171731.265625 123.051872 2607.119629 123.053368 4479.066406 127.453583 3058.185791 135.067062 3825.039551 136.075485 87019.046875 147.043884 151693.53125 147.055847 5859.610352 150.091171 41089.175781 151.096344 5359.695312 165.054443 297107.03125 165.066071 4446.168457 166.787231 2759.213135 167.087799 2714.571289 170.88324 2840.284912 174.278717 2742.128906 178.085922 5541.561035 182.080826 10918.451172 182.452637 3046.686768 200.209335 4234.408203 200.217712 4453.988281 200.23703 207367.203125 200.256149 5126.932617 212.236893 6322.532227 282.311493 2944.887207 298.035614 2895.723877 315.560638 3777.376953 318.278595 977008.3125 346.273315 6909.104004 364.283905 1297912.0 364.360229 11701.011719 364.372528 5375.161133 378.505829 2918.078613 END IONS BEGIN IONS TITLE=CCMSLIB00016354325 PEPMASS=364.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-17-23-21(22(25)26)18-19-13-15-20(24)16-14-19/h13-16,21,23-24H,2-12,17-18H2,1H3,(H,25,26) INCHIAUX=VMAHQODAVCYUQS-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354325 SCANS=11298 50.423512 164697.390625 51.579811 159562.640625 57.070621 792220.3125 65.634438 170368.828125 66.998657 156779.859375 71.086098 958597.25 76.297813 191789.515625 85.101562 952809.8125 87.243813 224604.046875 88.039818 299060.65625 88.412933 227567.484375 91.054588 960441.8125 91.069382 360274.96875 92.550659 862277.1875 95.049362 941716.8125 103.054459 401188.65625 113.431602 199521.40625 119.049294 11384050.0 121.056389 405325.59375 121.064743 4449027.0 121.073517 217637.625 123.034691 479975.84375 123.044113 19931466.0 123.051224 355936.21875 123.514359 220121.5625 136.075516 10271265.0 137.059494 576420.5 147.043854 17502938.0 150.091187 4514841.5 165.054413 33437124.0 178.085602 491603.0 182.081039 1165779.875 198.221161 352733.625 200.237015 23941356.0 256.226898 507494.6875 318.201538 819831.0625 318.278564 114430200.0 346.274048 942264.875 364.189545 1063005.5 364.207855 820515.125 364.283875 169963296.0 364.35675 1013204.9375 364.378479 1137535.75 367.188385 257122.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354326 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16(2)3)18(20)21/h16-17,19H,4-15H2,1-3H3,(H,20,21) INCHIAUX=GKTMUAFSJHMCHK-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch1_P1_A6.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354326 SCANS=11299 51.45768 2080.395264 56.050369 2803.572266 57.070721 10891.336914 63.569851 3791.576416 69.07074 2891.191895 71.086182 11060.496094 72.077827 3481.583252 72.081497 48113.039062 73.011337 2501.468262 75.07074 2422.80542 85.101547 8292.066406 86.015167 3567.004639 86.059647 2342.061768 86.097023 29615.455078 90.037773 23495.283203 92.550117 16528.873047 96.220222 2462.119385 101.005814 4960.67334 104.053391 15148.155273 114.769249 2476.208496 118.032372 4791.206543 118.086441 11746.394531 149.461304 2941.844727 162.049789 6908.581055 176.066574 7016.002441 182.248093 2221.852295 186.950638 2781.399414 193.540695 2853.814697 198.221313 4818.285645 226.253189 3302.032715 238.252609 33138.554688 254.229431 8672.088867 254.283798 1555773.125 272.217255 12866.224609 272.240082 745055.25 272.300812 3826.573242 282.224548 7303.649902 300.199799 4797.361816 300.237671 238958.6875 300.289032 1370024.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354327 PEPMASS=450.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C23H39N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-23-26-21-20(22(31)27-23)25-16-28(21)19-14-17(30)18(15-29)32-19/h16-19,29-30H,2-15H2,1H3,(H2,24,26,27,31)/t17-,18+,19+/m0/s1 INCHIAUX=HBSHGDTUQIXHLM-IPMKNSEASA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354327 SCANS=11300 50.656818 2303.464111 50.868259 2625.845947 52.649509 2429.294678 55.791119 2472.157471 58.00946 2435.960938 63.061401 2146.109375 67.624924 2761.032715 72.81768 2948.957031 73.841568 2239.459961 74.422653 2477.478271 77.127281 2377.554688 81.045563 3264.834229 83.564056 6375.414551 86.096771 2631.957031 89.273613 3061.772705 92.547867 8322.588867 92.554337 14357.347656 116.10714 30399.724609 117.054863 4048.879395 122.07135 39073.792969 124.077858 3477.334473 124.086906 63990.007812 125.090103 10885.850586 128.04509 5989.543945 131.970901 2525.793701 150.094864 16968.726562 152.056442 70082.617188 153.040527 11678.810547 156.058609 6352.402832 169.095245 2861.57251 174.127502 21999.564453 219.148819 9824.811523 240.115997 13300.043945 254.130249 5374.375488 269.142731 91343.664062 270.145813 40665.40625 271.129242 4306.026367 271.158478 120988.140625 271.184998 2069.643066 317.231995 8919.333984 318.265808 5893.771973 334.259277 1272512.5 334.342102 8982.375977 335.243958 4932.827637 450.20755 23260.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016354328 PEPMASS=450.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C23H39N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-23-26-21-20(22(31)27-23)25-16-28(21)19-14-17(30)18(15-29)32-19/h16-19,29-30H,2-15H2,1H3,(H2,24,26,27,31)/t17-,18+,19+/m0/s1 INCHIAUX=HBSHGDTUQIXHLM-IPMKNSEASA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354328 SCANS=11301 53.178009 1907.533203 56.51022 1937.167114 56.51321 2101.724365 60.873619 2087.520996 69.045097 2575.514893 72.620323 2484.855225 79.556 2708.217529 141.861313 2846.172852 152.056549 43114.472656 153.040115 5261.662109 208.953293 2589.436279 268.232697 3193.241699 305.271851 2919.857422 334.259277 706037.8125 358.799408 2637.469727 426.032562 3118.107178 END IONS BEGIN IONS TITLE=CCMSLIB00016354329 PEPMASS=450.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C23H39N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-21-18-22(26-15-25-21)28(16-27-18)23-20(31)19(30)17(14-29)32-23/h15-17,19-20,23,29-31H,2-14H2,1H3,(H,24,25,26)/t17-,19-,20-,23-/m1/s1 INCHIAUX=JZUAXPKWODFGKE-ZDXOVATRSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354329 SCANS=11302 50.656818 2303.464111 50.868259 2625.845947 52.649509 2429.294678 55.791119 2472.157471 58.00946 2435.960938 63.061401 2146.109375 67.624924 2761.032715 72.81768 2948.957031 73.841568 2239.459961 74.422653 2477.478271 77.127281 2377.554688 81.045563 3264.834229 83.564056 6375.414551 86.096771 2631.957031 89.273613 3061.772705 92.547867 8322.588867 92.554337 14357.347656 116.10714 30399.724609 117.054863 4048.879395 122.07135 39073.792969 124.077858 3477.334473 124.086906 63990.007812 125.090103 10885.850586 128.04509 5989.543945 131.970901 2525.793701 150.094864 16968.726562 152.056442 70082.617188 153.040527 11678.810547 156.058609 6352.402832 169.095245 2861.57251 174.127502 21999.564453 219.148819 9824.811523 240.115997 13300.043945 254.130249 5374.375488 269.142731 91343.664062 270.145813 40665.40625 271.129242 4306.026367 271.158478 120988.140625 271.184998 2069.643066 317.231995 8919.333984 318.265808 5893.771973 334.259277 1272512.5 334.342102 8982.375977 335.243958 4932.827637 450.20755 23260.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016354330 PEPMASS=450.307 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Tridecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C23H39N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-21-18-22(26-15-25-21)28(16-27-18)23-20(31)19(30)17(14-29)32-23/h15-17,19-20,23,29-31H,2-14H2,1H3,(H,24,25,26)/t17-,19-,20-,23-/m1/s1 INCHIAUX=JZUAXPKWODFGKE-ZDXOVATRSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354330 SCANS=11303 53.178009 1907.533203 56.51022 1937.167114 56.51321 2101.724365 60.873619 2087.520996 69.045097 2575.514893 72.620323 2484.855225 79.556 2708.217529 141.861313 2846.172852 152.056549 43114.472656 153.040115 5261.662109 208.953293 2589.436279 268.232697 3193.241699 305.271851 2919.857422 334.259277 706037.8125 358.799408 2637.469727 426.032562 3118.107178 END IONS BEGIN IONS TITLE=CCMSLIB00016354331 PEPMASS=292.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-17-20-18-13-15-19(21)16-14-18/h13-16,20-21H,2-12,17H2,1H3 INCHIAUX=MIKPWHSEPQFJJW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354331 SCANS=11304 57.070549 10120.421875 69.070419 2229.226562 73.065033 4393.611816 84.202637 2294.999268 85.101379 2567.974365 91.05426 2674.213623 92.547813 5404.098145 92.553703 5555.867188 99.387939 2426.981689 100.875664 2644.236572 107.04879 3884.136475 109.052498 6812.093262 110.060226 37609.636719 122.060081 101221.617188 122.068947 5319.788574 123.068024 23674.591797 124.075653 69771.617188 136.075485 241240.875 137.083328 69370.382812 138.090927 25207.4375 148.075531 4987.936523 155.142319 2856.656738 158.486038 2486.834473 162.058685 3912.924316 162.077408 3392.956787 162.091095 146045.5625 162.105148 3502.187988 177.150787 4549.811035 191.641617 2497.274658 192.137817 6202.229492 193.145813 25441.794922 194.153992 45269.605469 202.121933 7033.69873 203.125946 19764.798828 204.128891 21281.458984 206.154037 8432.75293 207.161438 477189.375 208.169235 158899.828125 208.198654 3532.218506 218.525955 2601.275635 232.169174 2451.137939 245.087448 5449.878906 258.184387 5613.773926 259.188263 5554.162109 260.2005 247648.984375 274.25177 3520.618652 277.241516 6440.234375 287.526855 2798.179199 292.08017 8979.720703 292.137848 18695.386719 292.195068 12226.147461 292.226776 413308.375 292.262848 1601382.125 292.330414 10669.630859 END IONS BEGIN IONS TITLE=CCMSLIB00016354332 PEPMASS=548.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C29H45N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30-22(20-15-17-21(33)18-16-20)25(34)31-23-26(35)32-24(28(36)37)29(2,3)38-27(23)32/h15-18,22-24,27,30,33H,4-14,19H2,1-3H3,(H,31,34)(H,36,37)/t22?,23-,24+,27-/m1/s1 INCHIAUX=QFZYKEONWXGEGC-SGLZHPSQSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354332 SCANS=11305 50.058559 12316.426758 50.060619 4029.489502 50.196629 3591.000732 50.920712 3614.365234 51.187111 3424.072021 55.325741 3549.619873 55.760181 3862.792725 57.068001 6848.008789 57.070709 116926.851562 57.22847 3499.106201 57.887409 4183.840332 58.995739 5287.189941 60.923801 37563.675781 61.023899 4729.97168 68.014091 5417.856445 68.050003 5415.655762 68.935349 3918.044922 69.070717 4258.056152 70.029617 6859.094238 70.061996 6831.905273 70.065826 125803.90625 71.050056 4938.154297 71.082397 8687.831055 71.086227 158017.21875 72.081581 4965.779785 73.197113 4113.62207 79.054863 4238.853027 82.065689 5447.057129 84.08139 8874.063477 85.096542 5186.89209 85.101723 140803.65625 86.006416 46331.304688 87.026703 10753.833984 91.054657 11998.491211 92.549294 4952.691406 94.065308 9663.186523 96.044807 29979.976562 98.060303 7012.699707 99.04425 13807.775391 101.707527 4418.418945 106.065361 206659.546875 107.049454 19280.742188 109.076813 6070.292969 110.060257 17294.148438 113.034798 13641.301758 113.984192 25188.845703 113.987709 15612.232422 114.001007 3590307.75 114.013893 21998.275391 114.017433 19630.273438 114.022537 9558.547852 114.036949 66477.921875 114.054893 28351.771484 115.021149 6656.973145 116.070747 37393.367188 118.065086 9594.853516 119.049294 8541.694336 120.080612 9615.120117 121.064819 4951.263672 122.060303 64552.40625 123.043999 6628.901367 126.037407 18451.970703 127.050034 51309.253906 128.053299 6204.887695 128.070648 23477.863281 131.048798 12328.27832 133.031357 7064.556641 134.036652 21687.3125 134.059952 173965.5625 135.044037 4438.589844 136.99762 3045.745117 137.005371 150803.1875 137.070709 71884.78125 138.055038 7148.046875 139.020905 41913.300781 139.086487 25981.207031 142.032135 5254.443359 142.04985 18575.628906 145.075409 5233.791992 146.059525 35779.257812 147.067139 9896.975586 148.075699 15887.398438 150.055618 7436.881836 151.020676 5121.249512 151.086975 15387.639648 153.036789 14065.068359 153.047745 6005.540039 155.081604 7289.199707 156.046799 5706.467773 158.045441 4171.717773 160.032242 7004.726074 160.042496 428926.25 162.054611 128462.054688 163.020905 54463.933594 165.03656 20130.617188 165.051147 6284.906738 165.05397 4573.186035 165.065613 303923.9375 165.079803 9970.84082 166.031769 15181.03125 167.069992 966771.125 167.080795 51530.726562 169.042572 14170.463867 172.04248 7053.585938 173.071426 27602.109375 173.185715 6002.962891 174.054825 37576.355469 178.032013 76410.570312 178.085861 183730.796875 180.047531 376880.0625 181.043289 17009.433594 183.058807 14512.580078 183.076538 35800.640625 185.051285 6085.707031 185.070023 4460.681641 185.092331 26102.228516 186.055038 5148.866699 187.05336 40874.378906 188.107025 7332.51416 189.067444 8084.472656 190.032272 11936.858398 190.049332 78212.734375 191.01532 21925.824219 192.047607 6516.081543 193.043091 10472.563477 193.060638 179933.890625 194.027008 18475.140625 197.037872 9904.076172 198.220734 37716.5625 199.052536 6865.286133 200.036652 27264.443359 200.165619 8959.957031 200.198257 54420.539062 200.207428 40225.925781 200.222916 122350.945312 200.237015 6641856.0 200.268143 29374.546875 200.275757 38444.230469 200.31926 8847.932617 201.065704 79021.507812 205.096695 11646.091797 206.026657 75282.46875 206.062073 10919.581055 206.080856 160495.25 207.034683 6410.862305 208.026611 11377.657227 208.042358 938667.4375 209.038467 16309.024414 210.021545 8179.722656 211.053467 26682.359375 211.070953 428086.46875 213.066101 14276.299805 215.048492 45125.804688 216.066574 25606.212891 216.101669 67847.96875 216.231491 5865.775879 217.062866 10523.571289 218.026718 9493.226562 218.048752 5275.867676 219.056168 5443.21582 219.075531 27956.507812 220.096237 10327.295898 221.03804 9726.617188 222.045074 30208.789062 223.084579 9817.163086 223.1073 301595.375 227.048447 30309.625 228.031357 8873.230469 231.055038 7916.887207 232.063751 12699.821289 232.082611 7670.484375 233.091431 90658.28125 234.021484 213566.828125 236.073517 6677.851074 237.031357 6226.743164 241.060455 10063.342773 241.096466 8369.835938 241.264038 8859.943359 243.112808 12994.688477 244.077545 6949.1875 244.205704 44588.1875 247.071609 49603.722656 249.087112 40353.019531 252.032562 20011.058594 255.04303 51010.167969 257.128662 9235.436523 259.069366 50334.171875 260.072632 9952.208984 269.143433 5744.823242 271.108185 8947.098633 275.084198 96117.710938 277.100586 52474.765625 280.063232 8722.376953 285.121582 36137.765625 286.252502 30518.277344 287.083466 25760.388672 288.068207 8273.625977 288.267853 18160.455078 290.084106 12938.008789 293.095154 5993.394531 302.083405 12761.189453 303.077698 46556.625 304.062561 6863.038574 304.236084 15837.463867 304.262878 860911.25 305.094727 116791.234375 313.116699 5503.068848 316.065125 7028.301758 319.111694 50973.445312 320.094177 26680.111328 321.089966 133100.625 321.126373 9431.447266 331.074402 15373.978516 333.089478 215951.0 348.090546 23253.59375 349.084778 243562.765625 364.132233 16443.716797 365.115936 138094.671875 382.102631 6216.497559 382.142395 392456.34375 440.9758 4921.06543 548.314636 699303.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354333 PEPMASS=548.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C29H45N3O5S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30-22(20-15-17-21(33)18-16-20)25(34)31-23-26(35)32-24(28(36)37)29(2,3)38-27(23)32/h15-18,22-24,27,30,33H,4-14,19H2,1-3H3,(H,31,34)(H,36,37)/t22?,23-,24+,27-/m1/s1 INCHIAUX=QFZYKEONWXGEGC-SGLZHPSQSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354333 SCANS=11306 50.058472 24576.177734 53.585621 6930.091309 54.790329 6799.107422 55.055199 7224.917969 55.088829 6736.615234 57.068039 8542.347656 57.070709 196896.6875 58.83709 6817.977051 60.920471 14824.515625 60.923752 58251.058594 70.029266 9311.870117 70.065857 185838.234375 71.086243 224072.34375 72.081497 11837.015625 82.065819 13814.925781 84.081139 14183.976562 85.101723 187523.375 86.006416 63536.058594 87.044563 11192.28418 89.060173 32650.890625 91.054588 10041.956055 92.550552 13095.977539 96.008881 8363.921875 96.044563 57785.273438 98.060387 11212.861328 99.044312 16998.261719 103.039368 14166.200195 106.065323 205908.890625 106.072342 8807.96875 107.049454 36788.636719 110.060463 26274.169922 111.091927 11099.577148 113.034531 14984.605469 113.984497 31051.244141 114.001007 5401224.0 114.007179 78755.3125 114.013702 37571.648438 114.017723 38717.601562 114.036743 77539.570312 114.054947 39251.03125 116.07032 61417.28125 117.054337 10669.492188 118.065117 11003.389648 119.049248 10751.485352 122.060127 96567.765625 122.070992 20701.451172 123.044411 12127.325195 124.086891 74344.125 126.037132 25674.949219 127.050308 65353.214844 128.053131 15569.795898 128.070648 43707.019531 131.048721 13591.861328 133.030975 8888.838867 133.051895 10507.801758 133.085953 37989.695312 134.036026 25999.884766 134.05983 262884.28125 135.044235 7940.410645 137.005402 219303.609375 137.070587 92852.875 139.021118 78965.289062 139.086533 40906.988281 142.049606 35705.40625 146.059982 46548.3125 147.067627 14166.770508 148.076401 20325.685547 151.086731 13159.126953 153.037216 17964.177734 154.030823 10356.416992 156.047729 12819.136719 157.298264 9886.369141 159.112411 45041.488281 160.042465 584335.0 160.055969 21427.876953 161.071426 9680.035156 162.05455 158912.421875 163.020828 81579.96875 165.036758 33050.5625 165.055038 8304.264648 165.065689 474209.75 165.07988 16736.605469 166.031647 22161.341797 167.069977 1025909.0625 167.081146 63007.972656 169.042969 20727.650391 171.058121 14060.03125 173.070877 33230.910156 173.834351 8215.670898 174.054276 50647.921875 178.032043 119142.875 178.085968 191030.390625 180.047485 612626.375 181.043015 20884.099609 183.058487 28739.855469 183.076385 53170.785156 185.092255 32626.832031 187.053726 50961.171875 188.1073 11666.981445 189.067657 12811.199219 190.033493 14532.851562 190.049683 122067.679688 191.015961 24276.882812 192.047455 20640.371094 193.060638 265590.125 194.027145 35492.09375 198.221313 59963.113281 200.037613 31447.951172 200.187302 22821.28125 200.198547 73844.578125 200.206497 49323.480469 200.23703 10056925.0 200.267975 55694.894531 200.275772 66400.015625 200.286407 23275.302734 200.297409 13216.710938 201.065582 88194.257812 201.240967 14042.379883 206.026367 108762.234375 206.080887 144059.53125 208.042358 1370229.875 209.038345 43231.730469 211.053574 50103.550781 211.070999 672689.25 213.065063 17008.15625 215.047882 56971.441406 216.067078 17201.457031 216.10141 94941.585938 216.230652 9148.960938 217.098404 11444.579102 219.075882 29807.257812 220.09642 23826.949219 221.03772 15647.257812 222.045624 48890.035156 223.107285 260558.40625 227.029022 10829.810547 227.047516 40939.332031 228.032242 12760.132812 231.056442 17451.882812 232.061127 13653.115234 232.081039 13496.365234 233.091858 74463.4375 234.021683 303372.0 241.09613 11753.324219 241.263199 15338.073242 243.112762 21557.537109 247.07225 60966.132812 249.090408 35788.449219 252.032196 24574.75 255.042236 71719.148438 259.069092 55022.402344 269.143066 112778.992188 270.144318 13680.493164 275.084503 133685.359375 276.068848 11287.144531 277.099121 82052.898438 280.190643 24905.972656 285.122955 39447.699219 286.252594 89129.898438 287.083801 25784.734375 288.268005 37359.269531 290.083923 17826.384766 302.08316 14231.355469 303.07785 76168.976562 304.063416 9003.146484 304.262848 1246047.25 305.094574 156520.765625 319.110687 54901.074219 320.095367 14766.606445 321.089569 203217.53125 331.075562 21730.15625 333.089691 211450.65625 349.051605 9467.289062 349.084625 360420.84375 364.133118 13942.811523 365.116119 127508.054688 382.142181 359876.8125 430.539276 10067.731445 530.306763 18633.953125 548.314514 1078042.875 548.381592 12237.703125 548.40686 12312.264648 END IONS BEGIN IONS TITLE=CCMSLIB00016354334 PEPMASS=532.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C29H45N3O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-30-22(21-18-15-14-16-19-21)25(33)31-23-26(34)32-24(28(35)36)29(2,3)37-27(23)32/h14-16,18-19,22-24,27,30H,4-13,17,20H2,1-3H3,(H,31,33)(H,35,36)/t22-,23-,24+,27-/m1/s1 INCHIAUX=UCWMPEMBFSDBPR-CHQSNSNVSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354334 SCANS=11307 50.269299 2539.994141 55.011002 2549.474365 57.070591 4904.362305 59.146252 35227.277344 65.367821 2865.285889 66.553642 2748.191162 70.065689 2838.214844 71.085854 8111.805176 72.065979 3577.393555 85.101501 3580.933838 91.05426 12468.421875 92.550484 18605.306641 92.556396 6098.120605 106.058838 3961.626709 106.065422 66283.015625 114.001068 33544.851562 114.037483 4768.817871 118.065323 17410.214844 120.08075 19678.0625 121.010063 7091.646973 125.171547 2881.855957 129.556213 3526.898193 135.60881 2950.533691 137.070496 8477.472656 146.059372 12189.317383 147.02507 6639.449219 160.042587 35768.484375 164.042252 3283.654053 164.052719 37218.410156 165.065918 15570.679688 168.073776 4873.965332 174.054825 107280.945312 178.816818 3577.626465 192.047485 79124.546875 193.060944 8000.776855 198.221558 6027.478027 200.23703 184740.46875 200.256454 5794.902832 211.070374 15475.450195 218.026138 5180.259277 288.267944 2267271.75 288.334473 15121.494141 288.352875 4641.666016 305.095367 9087.641602 317.292175 3372.258301 500.960571 3806.723633 503.012268 4064.442139 532.319641 617020.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354335 PEPMASS=532.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Tridecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C29H45N3O4S/c1-4-5-6-7-8-9-10-11-12-13-17-20-30-22(21-18-15-14-16-19-21)25(33)31-23-26(34)32-24(28(35)36)29(2,3)37-27(23)32/h14-16,18-19,22-24,27,30H,4-13,17,20H2,1-3H3,(H,31,33)(H,35,36)/t22-,23-,24+,27-/m1/s1 INCHIAUX=UCWMPEMBFSDBPR-CHQSNSNVSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354335 SCANS=11308 54.467239 3355.135742 57.07066 15668.036133 59.143139 10444.237305 59.1464 91914.789062 59.153931 4661.085449 69.758591 3651.939941 70.065781 10206.236328 71.086151 20204.167969 72.065193 12387.450195 74.006371 5183.211914 79.054543 8288.478516 85.101448 12872.038086 89.059937 9294.199219 91.054688 42846.460938 92.550339 4643.231934 99.044113 4384.312012 101.071091 3998.23584 106.065376 186891.515625 114.000938 99866.71875 114.037247 13097.750977 114.055443 4348.039551 118.065033 55536.25 120.080818 71760.46875 121.010437 16829.082031 123.026657 4329.383301 124.075684 4435.711426 128.071121 4266.679199 130.064758 5840.386719 133.085602 10164.657227 137.041428 7304.23291 137.070755 9863.336914 145.24028 4691.458984 146.059982 35759.871094 147.025909 16573.525391 147.101166 4145.90918 160.042358 101176.0625 162.037292 9556.536133 164.039413 7825.202148 164.052536 96697.117188 164.066132 2790.489258 165.06543 39067.46875 166.156296 3653.750488 167.055664 6569.037109 167.070084 170793.015625 167.081253 3343.686523 168.073334 13106.097656 174.054672 280837.25 183.075989 5596.54834 187.053619 11033.442383 190.031967 12679.499023 192.02977 5208.110352 192.047546 189007.453125 192.065826 4013.003662 193.06102 19617.306641 198.221207 7593.936523 200.10701 4868.396484 200.236954 519406.1875 206.048141 9285.785156 211.070969 32925.816406 215.047379 6383.746094 218.026779 15009.200195 243.207962 7874.178711 259.089508 17033.496094 261.105591 5812.946289 288.181641 16033.880859 288.201141 35835.910156 288.216278 34540.855469 288.267914 5703407.5 288.335052 32439.181641 288.561401 4429.071777 289.103668 6341.176758 305.095062 14228.035156 316.264801 6395.416992 333.088562 8236.001953 342.243683 6708.23877 372.415985 5298.144531 454.517517 4919.955566 532.154968 8746.452148 532.319458 1626098.375 532.38623 90680.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354336 PEPMASS=306.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Tridecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C20H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-18-21-19-14-16-20(22-2)17-15-19/h14-17,21H,3-13,18H2,1-2H3 INCHIAUX=OWKIUAZSWLELOW-UHFFFAOYSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:185 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354336 SCANS=11309 51.245819 2695.265137 52.041691 8230.430664 57.07077 249168.40625 57.073341 6054.001953 65.039597 3547.749512 71.086281 2970.574463 76.568031 25139.064453 82.065483 5071.186523 83.31221 3744.490234 92.050034 13510.052734 92.549873 6914.408691 92.555023 3884.653076 93.033882 6125.027344 95.049721 7894.164551 106.06649 5439.056152 107.048897 22194.992188 109.052299 28448.744141 110.04454 8904.701172 110.060257 1651830.625 110.075958 13041.692383 111.044144 17157.292969 114.127869 13164.326172 121.065277 4075.023682 122.060059 988337.1875 131.669098 3922.823486 133.065033 8086.972168 136.075546 4609.921875 180.175171 5187.845215 190.135452 5538.873535 204.173172 4815.043457 206.153854 120224.65625 207.161469 1012294.5 208.116486 11778.077148 208.128387 26765.498047 208.136536 21775.115234 208.169281 4019450.25 208.202103 23641.201172 208.210327 32027.21875 208.233841 6263.34082 220.171127 7082.840332 268.299469 15013.280273 303.711334 6540.702148 306.100525 9123.756836 306.141144 13264.759766 306.183289 36358.816406 306.205048 71950.007812 306.220184 61128.425781 306.278564 13269854.0 306.335022 73211.25 306.352142 95076.367188 306.39389 18714.607422 306.435913 7531.488281 308.878052 7732.101074 END IONS BEGIN IONS TITLE=CCMSLIB00016354337 PEPMASS=466.301 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C23H39N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-23-26-20-17(21(32)27-23)25-15-28(20)22-19(31)18(30)16(14-29)33-22/h15-16,18-19,22,29-31H,2-14H2,1H3,(H2,24,26,27,32)/t16-,18-,19-,22-/m1/s1 INCHIAUX=LQLNHBQUJNRXBA-WGQQHEPDSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354337 SCANS=11310 57.338261 2376.911377 83.564003 6783.692383 90.38102 2422.050781 92.551987 25781.509766 93.558281 2551.590332 98.987984 2689.650879 100.001007 2896.066895 100.076187 5177.808105 106.065582 15726.810547 116.107063 7775.861816 117.076958 5318.678223 117.102173 12974.234375 122.071342 4085.864258 128.044861 4700.26416 131.864685 2598.148438 136.795105 2795.044189 137.045166 4286.117676 152.056442 85108.742188 153.040192 12947.141602 160.042099 12353.361328 162.127457 131015.6875 162.138184 1691.198975 167.070129 2665.635254 167.897537 2768.184814 174.056091 2833.592773 190.159119 7863.049805 204.13652 5800.13916 230.997116 3239.598389 232.133209 5418.956543 258.151886 5417.51709 317.233643 8140.394531 319.237946 4040.828613 334.175537 12515.629883 334.194977 8107.106934 334.259247 1913673.75 334.342834 12730.171875 337.251709 10887.867188 412.283936 19733.878906 430.292206 4185.193359 466.199554 37777.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016354338 PEPMASS=466.302 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Tridecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C23H39N5O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-24-23-26-20-17(21(32)27-23)25-15-28(20)22-19(31)18(30)16(14-29)33-22/h15-16,18-19,22,29-31H,2-14H2,1H3,(H2,24,26,27,32)/t16-,18-,19-,22-/m1/s1 INCHIAUX=LQLNHBQUJNRXBA-WGQQHEPDSA-N PUBMED=Tridecanal_Amine_batch4_P4_A6.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354338 SCANS=11311 51.005539 3005.54126 57.070789 3399.122559 63.14225 2747.079834 68.665466 3724.833984 70.065689 6446.818848 70.654472 3001.981689 71.086143 5645.984375 71.766373 3498.590576 81.748291 3712.782715 83.562782 16938.152344 85.071777 6356.922363 85.076538 67105.476562 85.101646 3695.139404 86.097107 5238.307129 92.551102 23947.152344 92.556419 6623.69873 97.027924 3621.598633 112.483261 3411.899414 117.069328 4925.639648 122.071358 11107.560547 124.086639 23695.572266 128.045334 8411.660156 135.03125 12255.84375 137.045059 16916.710938 151.050644 4365.085938 152.056442 414299.09375 153.040314 55602.324219 160.042557 4515.189941 174.054581 5427.16748 190.122726 4923.680176 192.047562 5799.669434 200.235687 4044.095947 269.142975 58694.957031 270.146393 9220.277344 271.15921 7890.405762 312.335938 6780.722168 317.233185 42060.015625 334.103302 6037.504395 334.151428 18416.097656 334.175568 58147.101562 334.19455 38877.925781 334.259338 8463988.0 334.325226 52507.445312 334.342621 53774.726562 334.367096 22035.373047 334.391174 11556.063477 335.239777 20426.0 402.146027 41441.941406 466.203369 5535.297852 466.2995 8559.240234 END IONS BEGIN IONS TITLE=CCMSLIB00016354339 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-5-6-8-11(4-2)15-12(14(18)19)9-7-10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=QYKLOIGUDWIQQX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354339 SCANS=11312 55.01656 12342.855469 55.019001 33613.636719 56.050381 18833.283203 57.0681 17234.662109 57.070728 259930.96875 58.427799 9965.697266 63.202881 7449.193359 68.549141 10405.229492 70.065849 28789.597656 71.082527 18944.865234 71.08625 341591.71875 89.086227 10542.643555 92.548714 17577.34375 92.554703 21347.548828 98.060417 2927395.5 98.073624 14996.417969 99.044243 53692.921875 102.055344 42510.453125 106.050323 10625.487305 109.003487 13135.774414 109.274689 10124.454102 116.070763 3074079.0 144.042114 35712.0 144.065384 5713451.0 144.083481 31257.320312 144.088165 27559.833984 145.049606 97007.867188 151.075317 28933.771484 162.047729 41618.03125 162.053741 25121.074219 162.075851 5485706.0 162.103806 39850.402344 162.111847 15587.378906 214.179398 14747.879883 228.195358 205031.125 256.2453 35120.449219 274.138855 53356.46875 274.150757 32312.302734 274.200714 7173975.0 274.250336 79310.546875 274.259216 45923.988281 END IONS BEGIN IONS TITLE=CCMSLIB00016354340 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-5-6-8-11(4-2)15-12(14(18)19)9-7-10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=QYKLOIGUDWIQQX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354340 SCANS=11313 55.018909 53940.9375 55.055161 19424.0625 56.050549 30402.4375 57.070751 285977.90625 57.073521 10783.719727 59.646702 13639.942383 62.718571 13146.94043 67.380127 13077.801758 70.065788 50685.683594 71.086189 502986.15625 72.871773 13677.662109 74.365173 17842.050781 80.557587 16880.464844 92.549767 53450.019531 92.555679 31805.525391 97.798851 15756.925781 98.060387 3559565.25 99.044403 73476.359375 110.384903 14826.666992 116.070732 3684380.0 130.310532 15355.394531 144.042053 48173.074219 144.065353 6795549.0 145.048981 77832.273438 162.075806 6265739.0 228.195221 184878.84375 271.280334 18566.632812 274.138824 64031.371094 274.151733 31118.75 274.200653 8060380.5 274.262634 54035.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016354341 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-3-5-6-8-11(4-2)15-12(14(18)19)9-7-10-13(16)17/h11-12,15H,3-10H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=QYKLOIGUDWIQQX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354341 SCANS=11314 51.60289 4384.669922 55.01659 4298.856934 55.01886 22165.34375 55.181889 5171.970215 56.050461 17839.947266 57.068111 9079.12793 57.070751 127815.914062 68.549026 7615.40918 70.065887 22177.429688 71.086227 253105.140625 71.090248 10687.396484 87.883308 4903.32373 88.112556 29819.882812 98.06041 1695820.5 98.073547 13236.244141 99.044357 24155.074219 102.055313 18464.994141 116.070763 1789952.625 116.087517 12251.449219 144.035187 9312.928711 144.042175 22325.701172 144.065384 3122803.0 144.08345 12347.012695 144.089233 23795.658203 144.101974 9396.442383 145.049194 37716.757812 162.075836 2932856.75 162.103882 20427.996094 185.092026 8386.250977 187.143723 8197.424805 200.070114 12557.52832 214.180099 5864.930664 219.901917 5498.79834 228.195618 88211.734375 256.245453 11407.994141 274.090485 12927.723633 274.138916 24902.660156 274.151367 19394.167969 274.200714 3674774.0 274.250458 24517.259766 274.261963 28193.732422 274.296997 8079.763184 END IONS BEGIN IONS TITLE=CCMSLIB00016354342 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C17H29NO2/c1-4-6-7-8-15(5-2)18-12-11-14-9-10-16(19)17(13-14)20-3/h9-10,13,15,18-19H,4-8,11-12H2,1-3H3 INCHIAUX=FUHNRDQRAKBKCL-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354342 SCANS=11315 53.475349 91645.414062 55.036289 77380.671875 55.547821 70089.273438 57.070789 1137560.625 65.039284 123056.703125 70.055672 202638.921875 71.08625 2291253.0 72.08149 282261.4375 85.576439 85808.125 88.209328 96637.890625 91.054672 2998360.5 92.55233 661642.25 95.049606 1950662.75 107.048851 114066.40625 119.049263 6980103.0 119.055992 91501.640625 123.080307 598637.375 124.051987 185160.25 130.151382 85610.132812 130.158905 3150628.25 133.065231 108857.28125 136.051651 1145041.125 137.05954 665173.625 142.158859 2019539.75 151.027695 173172.421875 151.035568 240227.078125 151.042557 447997.34375 151.049942 1235904.5 151.055573 1285972.875 151.075195 185989120.0 151.09552 852213.875 151.100647 1194026.75 165.090973 381499.9375 166.086029 245846.125 168.086716 151172.9375 168.101639 5718018.0 168.116577 166201.734375 179.106277 144779.5625 263.200012 1520132.375 280.163452 759656.5 280.226624 103684664.0 280.277832 314517.875 280.291046 665686.5 280.327179 151884.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354343 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-3-5-6-7-14(4-2)19-15-10-8-13(9-11-15)17(22)18-12-16(20)21/h8-11,14,19H,3-7,12H2,1-2H3,(H,18,22)(H,20,21) INCHIAUX=CVYRPJJBMAWPIF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354343 SCANS=11316 56.420151 4975.629883 57.07066 33626.265625 58.041279 28117.826172 58.445332 5226.574707 65.039383 6763.806152 69.094719 5726.865723 71.086182 52174.113281 92.049927 43117.71875 92.547951 12810.638672 92.553848 14405.766602 94.065559 24596.244141 110.060043 14719.311523 119.036987 9106.610352 120.026993 12363.250977 120.044502 2411889.5 133.089172 11645.429688 149.071396 14408.424805 163.897903 7954.787598 175.135925 13960.928711 195.076294 910892.125 232.120804 75429.796875 232.131409 60217.347656 232.169266 12857889.0 232.218185 78879.085938 232.258209 9900.501953 235.108109 8029.721191 236.109589 22704.875 277.154205 6731.803711 278.15686 38602.683594 289.191193 8129.812988 307.200195 86564.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016354344 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-3-5-6-7-14(4-2)19-15-10-8-13(9-11-15)17(22)18-12-16(20)21/h8-11,14,19H,3-7,12H2,1-2H3,(H,18,22)(H,20,21) INCHIAUX=CVYRPJJBMAWPIF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354344 SCANS=11317 57.070671 231851.140625 58.041279 140790.46875 65.03949 54718.648438 71.086243 280350.96875 92.049713 160308.484375 92.553459 39521.507812 94.065659 153109.34375 110.060173 40996.660156 120.044487 13659098.0 120.062088 84921.96875 120.078537 38166.390625 131.182419 26137.628906 133.089539 59416.523438 149.070755 114864.890625 150.091278 90146.109375 171.525696 30307.826172 175.135696 65656.296875 178.085434 61443.207031 195.076279 5101279.5 195.112671 36195.824219 203.167618 39101.699219 204.672989 30461.003906 218.190231 89693.171875 232.064987 40986.074219 232.120224 379702.6875 232.16925 60388136.0 232.217575 379197.6875 232.231873 158991.40625 232.258652 64924.707031 235.177643 29761.140625 236.109024 40674.816406 278.157471 46939.726562 307.201355 464957.78125 307.23645 87020.742188 314.323273 30137.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016354345 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C17H26N2O3/c1-3-5-6-7-14(4-2)19-15-10-8-13(9-11-15)17(22)18-12-16(20)21/h8-11,14,19H,3-7,12H2,1-2H3,(H,18,22)(H,20,21) INCHIAUX=CVYRPJJBMAWPIF-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:2806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354345 SCANS=11318 51.81142 1649.47168 57.070549 4217.821289 61.962391 1730.146362 71.086113 5905.794434 94.065262 3789.989258 106.729271 2614.869385 115.804359 1946.283447 120.044487 239442.484375 120.051559 3641.820801 149.070251 3312.019531 195.076324 111525.539062 218.188492 2236.369385 232.16925 354926.28125 286.370636 2355.595703 307.202545 13407.477539 END IONS BEGIN IONS TITLE=CCMSLIB00016354346 PEPMASS=333.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-3-5-6-7-14(4-2)21-18(19(23)24)10-13-12-20-17-9-8-15(22)11-16(13)17/h8-9,11-12,14,18,20-22H,3-7,10H2,1-2H3,(H,23,24)/t14?,18-/m0/s1 INCHIAUX=QEONGUHMGNAVLK-IBYPIGCZSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354346 SCANS=11319 51.01556 26194.345703 57.070759 125680.226562 60.212021 11844.90918 61.141258 12154.733398 63.993549 14925.335938 70.065468 17383.244141 71.082443 21851.603516 71.086189 260329.984375 74.0243 729517.1875 74.028511 35875.800781 87.999184 16668.671875 92.548203 30964.417969 92.554039 28367.126953 116.070709 620356.5625 116.078941 28171.865234 119.190948 14348.115234 130.159042 249981.75 132.080475 33629.167969 134.05983 251028.0625 137.96814 13845.338867 146.059357 70829.09375 148.075439 4760574.0 151.075409 127583.234375 158.059402 138338.796875 159.067642 25506.900391 160.038879 45775.609375 160.075424 813750.5625 162.054626 3885263.0 175.086273 255584.65625 176.06955 20898.373047 181.993317 18011.488281 186.054611 366297.78125 186.148575 2533106.75 204.014786 17941.962891 204.025436 67593.570312 204.034317 78081.726562 204.065216 12419618.0 204.105606 77014.648438 221.070435 20250.710938 221.091629 420062.8125 287.211273 108032.796875 316.191498 107423.554688 322.568268 15853.25 333.216431 3935972.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354347 PEPMASS=333.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-3-5-6-7-14(4-2)21-18(19(23)24)10-13-12-20-17-9-8-15(22)11-16(13)17/h8-9,11-12,14,18,20-22H,3-7,10H2,1-2H3,(H,23,24)/t14?,18-/m0/s1 INCHIAUX=QEONGUHMGNAVLK-IBYPIGCZSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354347 SCANS=11320 51.015671 6661.742676 54.341629 2761.057373 54.50695 3126.69751 57.070728 32056.78125 63.853481 3196.897705 70.065628 4535.673828 70.377197 3039.295654 70.381371 4065.846924 71.082451 5119.205566 71.086197 54776.171875 71.089783 6621.220703 74.02433 176504.03125 74.028542 8053.594727 78.339546 3993.925049 81.778023 3378.868408 89.604553 3298.751709 92.549393 5939.756836 106.064949 6660.011719 116.070709 178196.765625 119.710007 3306.729004 120.080467 8893.433594 130.159027 84735.796875 130.652344 3480.654785 132.080765 8507.697266 133.052094 4384.40332 134.059875 78804.78125 146.060089 17297.039062 148.075439 1351884.5 148.099899 11000.227539 151.075424 6331.114258 158.05983 29955.484375 159.067856 12595.62793 160.039078 14590.363281 160.075455 223121.265625 162.054642 1041042.6875 162.08252 5684.635742 163.273148 3774.772461 166.086319 10161.431641 175.086441 72969.007812 176.070435 5847.38623 186.054688 101349.679688 186.148575 762870.0625 200.865662 3757.232666 201.977173 3900.665283 204.02504 21862.003906 204.065216 3573381.25 204.10524 20940.496094 204.174026 4839.366211 221.057693 5633.507324 221.091751 126781.65625 235.074936 7063.302734 239.106079 4852.280762 259.071411 4635.289062 267.101044 8174.848633 269.115967 8463.542969 284.104767 4213.862305 287.21109 31259.849609 299.128204 10895.267578 316.153046 12935.662109 316.190399 36394.453125 333.216431 1104831.375 341.925995 4086.938721 END IONS BEGIN IONS TITLE=CCMSLIB00016354348 PEPMASS=333.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-3-5-6-7-14(4-2)21-18(19(23)24)10-13-12-20-17-9-8-15(22)11-16(13)17/h8-9,11-12,14,18,20-22H,3-7,10H2,1-2H3,(H,23,24)/t14?,18-/m0/s1 INCHIAUX=QEONGUHMGNAVLK-IBYPIGCZSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354348 SCANS=11321 51.015652 31977.509766 57.070759 146484.375 71.08622 235589.890625 74.024361 821526.0625 83.433517 17096.890625 92.549896 56692.078125 102.055023 26491.808594 102.677399 17932.140625 116.070801 818720.5625 116.077538 11935.431641 118.066467 21628.021484 124.752586 18156.335938 126.281357 18259.84375 130.086075 20631.203125 130.149948 26434.228516 130.158951 316249.09375 132.080185 18530.589844 133.052399 22498.371094 134.059814 345635.9375 146.060257 82485.476562 148.075546 5909852.0 148.099243 37472.015625 151.075302 42530.871094 158.059799 177572.25 159.067902 36730.902344 160.039078 56030.203125 160.075546 1009680.8125 162.054764 4886937.0 175.086411 357732.1875 176.071411 30754.628906 186.054932 477359.34375 186.148697 3220354.25 188.164001 20003.990234 204.065369 15844436.0 204.096558 86193.414062 204.104996 78349.429688 221.091782 423262.03125 254.205963 20562.785156 274.176819 21356.90625 287.212219 127486.515625 316.190918 151799.453125 333.216705 4256540.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354349 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-3-5-7-10-13(4-2)15-12-9-6-8-11-14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17) INCHIAUX=MTWAWBGAOBFWGQ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354349 SCANS=11322 53.209999 4014.559082 57.068089 8510.988281 57.070721 81947.664062 57.073261 7493.125977 59.650539 3670.425537 61.055599 15099.061523 61.058601 7298.782227 61.911461 3443.289307 68.050201 4650.11377 69.067146 7912.478516 69.07061 97142.132812 71.083221 3621.500732 71.086243 152563.5625 71.090172 5878.183594 72.081467 4024.387939 73.061668 3408.310547 73.065468 18485.050781 79.054916 65941.273438 85.065361 4445.46875 86.097214 5775.087402 91.054611 35675.121094 92.550194 31236.71875 92.737167 3688.230225 96.08123 104618.882812 97.065201 104566.078125 97.071518 7246.515137 100.903397 3869.250244 114.074966 14592.111328 114.091553 1990468.25 114.1082 15354.123047 115.067322 7101.060059 115.075569 239986.140625 119.252113 4388.357422 129.110077 6586.687988 132.101837 1526801.875 132.122269 9889.223633 160.111908 6045.592773 181.10112 11078.442383 226.122101 5058.174316 244.11586 5632.236816 244.159729 13462.753906 244.174957 41103.738281 244.185257 33860.402344 244.226746 6278035.0 244.26825 37112.464844 244.278976 41827.394531 244.293472 15010.368164 END IONS BEGIN IONS TITLE=CCMSLIB00016354350 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCCC(=O)O INCHI=InChI=1S/C14H29NO2/c1-3-5-7-10-13(4-2)15-12-9-6-8-11-14(16)17/h13,15H,3-12H2,1-2H3,(H,16,17) INCHIAUX=MTWAWBGAOBFWGQ-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354350 SCANS=11323 53.188309 20596.941406 57.070709 326268.5625 58.411091 28442.986328 61.05584 45160.90625 69.067169 39213.851562 69.070618 415345.5625 70.070168 23136.029297 71.08252 38860.449219 71.08625 626689.5 71.090172 32616.423828 73.065697 54117.375 79.054871 218829.109375 86.097099 33229.097656 88.039833 29151.605469 89.812363 26037.949219 90.746727 26169.048828 92.548607 55384.234375 92.554558 54942.363281 96.081207 424460.1875 97.065224 398701.09375 97.071098 21537.761719 110.216507 28592.392578 114.091553 7770677.5 115.075546 913187.375 115.081703 17414.873047 117.41671 26723.458984 128.106979 26756.773438 132.101852 5746223.5 137.143646 26197.716797 244.159363 57816.96875 244.174484 153489.921875 244.184891 81154.273438 244.22673 23054624.0 244.268173 165025.578125 244.278259 180567.46875 244.293381 56015.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354351 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-Octanone (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-4-6-7-10-14(5-2)17-12-9-8-11-15(16(20)21)18-13(3)19/h14-15,17H,4-12H2,1-3H3,(H,18,19)(H,20,21)/t14?,15-/m0/s1 INCHIAUX=SSDBAENKJULFHK-LOACHALJSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354351 SCANS=11324 56.05069 167146.03125 56.915428 114539.460938 57.068409 169224.5625 57.070782 1415800.25 60.045052 406768.625 66.649033 120337.835938 70.258034 116869.859375 71.086258 2754034.0 75.310463 410545.28125 84.081322 28767236.0 85.065277 1059002.25 86.096863 388718.0625 92.55265 380543.5625 97.234444 143848.046875 101.107628 2697098.25 102.091766 152187.421875 111.092407 188074.359375 112.075737 1020088.6875 119.957916 167332.078125 126.091347 11430631.0 128.106827 377789.5 129.082184 526951.8125 129.086853 290201.96875 129.102188 74784832.0 129.122101 522929.71875 130.086166 20297156.0 130.158981 596195.3125 144.101303 344953.3125 145.133118 176276.8125 147.11261 11982438.0 153.089478 286252.5625 153.102005 6690527.5 154.086334 1101110.625 171.112488 6160671.5 171.127258 299854.65625 172.081604 308795.3125 172.096481 8696808.0 189.123108 39968816.0 196.205841 1455027.875 213.232483 243160.640625 214.216187 651666.0625 241.226547 629610.1875 259.237366 3235440.5 283.237213 539670.1875 301.175629 1407371.625 301.247986 193110720.0 301.303467 1098380.0 301.319641 1245173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354352 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-Octanone (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-4-6-7-10-14(5-2)17-12-9-8-11-15(16(20)21)18-13(3)19/h14-15,17H,4-12H2,1-3H3,(H,18,19)(H,20,21)/t14?,15-/m0/s1 INCHIAUX=SSDBAENKJULFHK-LOACHALJSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354352 SCANS=11325 50.098701 66774.40625 52.710121 66746.46875 57.068611 57989.175781 57.070839 516350.3125 57.72332 66280.570312 58.731621 64702.089844 59.032661 73844.164062 60.04517 154007.078125 66.939667 62893.675781 71.086212 749434.0 71.580559 67826.203125 75.310806 183259.625 78.671356 63128.910156 84.081306 9076534.0 84.085289 138247.140625 85.065468 386510.625 86.097031 84226.140625 92.550102 309129.6875 101.107681 728480.25 102.092102 80209.492188 103.000069 72839.359375 104.208229 66413.226562 112.075829 318091.46875 126.091408 3463066.75 126.100731 191261.46875 128.106949 160679.0625 129.102188 23576052.0 129.121552 108509.132812 130.086166 6062716.5 130.159927 78966.65625 144.10173 96771.03125 147.112671 3602526.75 153.102081 2062837.625 154.085785 432114.5 171.11264 2029789.75 172.086014 70702.0625 172.096497 2795608.5 189.123108 13335132.0 196.206146 482520.8125 213.233292 126450.015625 214.215698 311898.96875 241.226944 224144.21875 259.23764 1284511.875 283.235565 165812.453125 301.175873 450866.9375 301.247955 76551680.0 301.30368 365343.34375 301.319916 429662.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016354353 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-Octanone (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-4-6-7-10-14(5-2)17-12-9-8-11-15(16(20)21)18-13(3)19/h14-15,17H,4-12H2,1-3H3,(H,18,19)(H,20,21)/t14?,15-/m0/s1 INCHIAUX=SSDBAENKJULFHK-LOACHALJSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354353 SCANS=11326 57.070782 1568355.625 60.045059 461516.75 71.086197 2702894.25 71.089706 256518.140625 75.310249 462822.375 84.081322 29203506.0 85.065269 1167318.625 85.577217 137455.65625 86.096626 173362.875 92.548431 146284.234375 92.553398 201168.125 101.107689 2673216.75 102.091339 263224.15625 111.091537 236464.421875 112.075851 1215287.625 112.911903 158751.484375 113.060188 216804.1875 126.091331 12010709.0 128.107193 249355.78125 129.102188 76390568.0 129.122131 630400.5625 130.086182 21073666.0 130.159119 476937.21875 144.1017 653863.125 145.133606 291818.875 147.100769 397927.625 147.112595 11303705.0 149.458435 158539.71875 153.10199 7354184.5 154.086075 1041487.875 171.101013 106621.6875 171.112503 6284414.0 172.081329 248271.515625 172.096481 9302620.0 189.123123 41750552.0 196.20575 1472184.625 213.232986 294978.25 214.216766 617480.875 241.227295 840948.9375 241.250809 164445.125 259.237427 3875192.75 269.601349 167193.75 283.235962 537436.25 301.176147 1066074.875 301.247986 212351904.0 301.319946 1465911.0 301.340179 607890.125 301.381805 265546.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354354 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_3-Octanone (known isomers: 0; isobaric peaks in run: 9) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C16H32N2O3/c1-4-6-7-10-14(5-2)17-12-9-8-11-15(16(20)21)18-13(3)19/h14-15,17H,4-12H2,1-3H3,(H,18,19)(H,20,21)/t14?,15-/m0/s1 INCHIAUX=SSDBAENKJULFHK-LOACHALJSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354354 SCANS=11327 51.812538 65912.570312 56.849079 63037.871094 57.068531 73717.445312 57.07082 514901.53125 60.045212 211695.46875 65.282433 72364.164062 71.086197 1075500.25 75.310608 188178.40625 80.372093 75983.671875 84.081337 11694346.0 85.065369 502423.59375 86.097191 96080.804688 90.120598 97011.335938 92.550583 382123.9375 101.107712 847082.5 102.091537 120654.070312 111.091904 137081.421875 112.076187 475734.53125 126.091362 4565758.0 126.100853 134861.703125 126.105164 98778.984375 128.070923 110507.382812 129.102219 29808288.0 130.086212 7870488.5 130.159286 115524.226562 145.134216 142017.109375 147.100647 125203.140625 147.112701 4387287.0 147.124969 105796.820312 153.102066 3027540.5 154.085846 556761.1875 171.098267 156748.71875 171.112549 2506010.25 171.691513 84707.742188 172.096542 3495659.5 189.123199 16559163.0 196.205719 633358.8125 214.216537 230269.984375 241.227051 248852.78125 250.726288 80785.75 259.237152 1237079.125 283.237518 226674.796875 301.176422 503304.96875 301.248077 88899848.0 301.320007 573905.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354355 PEPMASS=248.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_3-Octanone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C)Cc1ccccc1 INCHI=InChI=1S/C17H29N/c1-4-6-8-13-17(5-2)18-15(3)14-16-11-9-7-10-12-16/h7,9-12,15,17-18H,4-6,8,13-14H2,1-3H3 INCHIAUX=OGWNPHWWHSHWFV-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354355 SCANS=11328 52.03717 14029.615234 57.07074 209506.9375 62.058208 19408.371094 63.473782 17881.457031 65.793007 16108.583008 69.070671 20460.109375 71.08622 322524.84375 81.870934 15156.916992 91.054703 3893741.75 92.552948 50510.910156 105.070343 33774.601562 118.065147 25228.888672 119.067886 48027.4375 119.085632 6514383.5 120.080719 164534.21875 121.665024 15636.539062 124.08667 35735.203125 128.143509 22042.650391 130.15892 140963.109375 133.100723 33139.402344 136.075714 60433.339844 136.111908 1657946.0 148.11142 44913.5 156.174133 20575.298828 162.126907 25579.248047 177.771637 16012.320312 199.629562 16517.623047 205.426666 16911.882812 206.23909 15845.577148 230.166901 38966.507812 230.190002 885206.875 231.210434 37612.703125 248.182831 43117.296875 248.200623 1069189.875 248.236801 10489279.0 248.290283 57134.359375 261.814148 19342.613281 END IONS BEGIN IONS TITLE=CCMSLIB00016354356 PEPMASS=353.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C18H32N4O3/c1-4-6-7-8-14(5-2)20-10-9-17(23)21-16(18(24)25)11-15-12-19-13-22(15)3/h12-14,16,20H,4-11H2,1-3H3,(H,21,23)(H,24,25)/t14?,16-/m0/s1 INCHIAUX=JAQBAEPEXSSWIN-WMCAAGNKSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354356 SCANS=11329 50.372459 2479.188965 51.19733 2492.511963 52.765591 2216.986816 53.024799 3291.950195 57.070461 5345.049316 60.45034 2532.193604 70.064209 2660.810059 71.085953 9113.56543 72.08149 64847.394531 72.509422 3928.349854 83.060677 6165.058594 88.039703 5943.768066 88.312103 4579.484375 90.493767 2947.19458 91.054626 7233.892578 92.550957 19008.246094 95.060791 9302.219727 96.068489 24812.134766 97.076462 8274.505859 100.112061 6728.808105 104.917572 3125.572266 109.06868 6926.376953 109.076263 299002.40625 109.082703 2854.157471 109.084244 6672.214355 110.071518 173936.953125 120.080704 9702.921875 121.039337 5696.724121 122.071289 4231.51416 124.086922 60054.714844 125.07061 5809.316406 126.093323 5202.02832 126.102547 95466.601562 130.065903 3230.269287 134.096436 14796.43457 135.069931 3066.929199 135.09967 17177.896484 136.086746 4099.986328 136.111862 3644.69165 137.615494 2954.902588 142.142456 4274.003906 142.158905 245185.609375 142.168137 3039.315674 144.022064 3281.035889 144.101608 18059.324219 145.105255 14105.884766 146.070572 3794.168701 146.080902 13713.027344 146.10672 9100.137695 148.111679 9912.198242 149.114624 9336.745117 150.102509 38951.832031 150.127304 4157.385254 151.085892 3756.575195 152.08165 317825.0625 152.091278 5725.658691 152.094391 7663.66748 153.065643 144181.078125 155.060272 9119.803711 156.174713 20075.277344 162.038391 9169.077148 163.041138 6341.464355 164.081589 65790.484375 166.096878 28612.488281 166.121872 4818.583984 167.125565 5199.025879 168.1129 182018.578125 170.092148 645559.625 170.189301 3446.187256 178.09642 3833.576416 179.129044 13834.499023 180.076492 134543.6875 180.098465 4432.342773 180.112564 60007.171875 181.107285 9372.716797 188.073105 4898.095703 189.122482 4931.245117 192.075684 19466.375 194.077957 2703.855225 194.092224 118232.023438 194.110138 5176.091309 197.139435 65125.148438 198.088486 4368.980469 200.162872 3629.133057 201.196381 3982.773438 202.180328 25423.179688 206.092194 14480.333008 212.061203 9208.703125 212.102615 1702637.125 218.138794 6711.82959 223.118393 3539.937012 224.10257 580017.4375 226.119049 9801.5625 233.106964 77386.101562 233.172211 4996.321777 241.110229 9366.646484 241.128998 544219.125 254.151779 9868.574219 282.219177 4462.228027 293.177734 10762.942383 309.264648 9426.045898 353.164673 155884.328125 353.217316 29467.664062 353.253906 2169094.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354357 PEPMASS=353.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C18H32N4O3/c1-4-6-7-8-14(5-2)20-10-9-17(23)21-16(18(24)25)11-15-12-19-13-22(15)3/h12-14,16,20H,4-11H2,1-3H3,(H,21,23)(H,24,25)/t14?,16-/m0/s1 INCHIAUX=JAQBAEPEXSSWIN-WMCAAGNKSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354357 SCANS=11330 50.46513 2253.548584 53.025009 3735.426758 57.070728 6021.0 60.586941 2542.301758 69.235626 2836.586426 70.065849 26135.789062 71.069061 8524.748047 71.086411 12499.613281 72.045158 4474.521484 72.077797 6356.974121 72.081497 83304.859375 74.157417 2708.530029 78.096573 2793.430176 79.054771 10332.229492 80.057991 4594.929199 81.046097 3719.823242 83.060829 5288.925293 86.096771 3044.334229 86.377121 2816.755615 88.311783 5115.628906 91.054741 7717.291992 92.549133 9081.604492 92.555458 6743.17334 95.061111 9290.003906 96.044647 5059.260254 96.068542 24962.771484 97.076553 8820.325195 101.535751 2777.135498 106.065453 492796.90625 107.062653 19526.050781 107.068764 381754.96875 108.07209 23401.888672 109.076309 331236.625 110.063881 7236.579102 110.071533 218602.90625 110.079376 4810.861328 111.056023 5454.749023 112.039574 3978.551514 112.5933 2932.560547 114.001106 10364.6875 114.037376 6459.98584 115.004463 3964.155518 115.04084 5596.035156 115.996834 59379.710938 116.00441 5886.153809 116.03315 19755.824219 117.000343 20326.46875 117.036377 16020.297852 118.059151 2421.426758 118.06543 21796.316406 118.286697 2829.876709 119.06881 18929.583984 120.072037 3338.421875 121.040192 6813.140137 122.062111 3740.943604 122.071518 9385.245117 123.006393 5536.621094 124.087059 151580.6875 126.102661 102695.117188 128.070419 3317.506592 130.159363 3189.038574 132.101944 7213.157715 135.055222 4148.269531 136.087021 4911.851562 137.64418 3293.987061 138.074493 7924.51709 140.815384 3157.384277 142.158966 258830.390625 146.05986 13239.739258 147.06369 14188.700195 149.0224 3694.417969 150.025009 3561.07959 150.102432 32813.289062 152.081741 386053.78125 153.065704 150013.796875 156.17514 5119.189453 160.042297 18324.8125 161.046234 20610.369141 162.037796 132494.515625 163.041443 86688.179688 164.081665 68975.726562 165.054626 7617.608887 165.066681 9022.136719 166.048248 39828.078125 166.069397 11443.255859 166.097321 56047.410156 167.051956 34872.679688 168.112961 193043.328125 170.092239 765830.75 174.054779 93584.078125 175.058304 137300.125 176.060562 18176.976562 177.063614 13013.694336 178.097183 13813.80957 179.129288 16566.513672 180.076645 160950.609375 180.112915 71223.34375 181.108368 8959.232422 191.080917 3653.83374 192.047333 13718.378906 192.075943 20057.998047 193.034164 6292.362793 193.049286 22675.121094 194.042862 88085.195312 194.092285 134159.796875 195.04657 145050.828125 197.139633 73893.5625 201.195755 7442.963379 202.180115 26421.037109 206.091949 18503.318359 211.070816 16938.138672 212.079361 6271.726074 212.102753 1836398.75 213.076355 6087.986816 214.08139 3431.981201 220.025269 3985.300049 221.026169 11815.322266 223.11853 3721.823242 224.102722 656222.0 226.118866 4823.351074 241.077469 4233.04248 241.129135 573521.9375 257.185089 6184.982422 262.08844 7892.374512 292.098755 4271.676758 308.094482 9887.036133 309.263458 8510.568359 336.091187 14821.258789 340.519867 3250.898193 353.116394 30932.386719 353.16449 12957.803711 353.180359 11122.297852 353.25415 2209418.75 353.343323 17441.314453 END IONS BEGIN IONS TITLE=CCMSLIB00016354358 PEPMASS=407.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_3-Octanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C22H34N2O5/c1-4-6-8-13-17(5-2)23-18(15-20(25)26)21(27)24-19(22(28)29-3)14-16-11-9-7-10-12-16/h7,9-12,17-19,23H,4-6,8,13-15H2,1-3H3,(H,24,27)(H,25,26) INCHIAUX=FRNZQKLAEZUNRX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354358 SCANS=11331 57.07074 2489266.5 70.026443 280533.1875 70.029533 2256103.5 71.086273 3660664.5 74.451622 333178.59375 77.857147 388819.40625 84.619659 314964.9375 88.039833 33619784.0 88.044342 441034.65625 91.054588 3433097.75 92.552559 686926.375 103.054642 577388.1875 120.080872 72540136.0 121.064873 4290392.0 130.065063 3452146.5 130.086197 3083957.25 131.049118 3398886.5 144.081589 455122.46875 147.091141 960555.9375 148.075562 463814.1875 156.17511 2070954.125 157.063858 574870.6875 163.075165 8088197.5 172.075363 3843218.25 175.086365 53567528.0 180.101624 137917744.0 180.134583 1147000.75 182.060028 1618065.5 189.101852 3073812.75 190.086227 5402926.0 200.070374 34104428.0 200.089508 847675.5 200.16423 115477736.0 203.081299 2779861.25 217.096848 11083213.0 217.131454 572825.4375 218.08049 4612614.5 228.065109 3921737.75 235.107315 99421976.0 235.155563 583963.25 242.080261 701387.8125 245.091614 12721190.0 246.075409 1008365.4375 249.122742 625796.625 259.21582 383285.0625 260.091309 28591774.0 263.102386 6327067.0 277.11795 16059732.0 277.153656 3427507.25 278.10144 1535420.625 287.211212 4616882.0 295.128326 33393056.0 295.176971 513074.40625 347.232147 45740536.0 389.245239 423268.59375 407.253326 104703760.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354359 PEPMASS=407.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_3-Octanone (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C22H34N2O5/c1-4-6-8-13-17(5-2)23-18(15-20(25)26)21(27)24-19(22(28)29-3)14-16-11-9-7-10-12-16/h7,9-12,17-19,23H,4-6,8,13-15H2,1-3H3,(H,24,27)(H,25,26) INCHIAUX=FRNZQKLAEZUNRX-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354359 SCANS=11332 57.070721 311295.90625 70.029411 283106.375 71.086197 594339.75 71.425133 46104.519531 77.039436 62539.21875 88.039841 5009358.0 88.044403 64593.054688 91.054573 620346.625 91.059433 57945.488281 92.547974 47597.109375 92.553093 196464.25 98.051407 44465.09375 98.149017 48623.53125 103.055 164526.21875 120.080887 11057539.0 120.087753 124512.6875 121.064957 637574.8125 126.307739 48514.316406 130.064926 624981.1875 130.086044 418561.6875 131.049225 451867.75 135.080276 46961.988281 144.080093 87240.453125 147.01857 62038.109375 147.091751 128883.164062 148.075821 78836.515625 156.174179 399540.59375 157.064667 91727.875 163.075089 1269324.75 172.075272 610699.5 175.086395 8467717.0 176.070435 51648.570312 180.101639 20725468.0 182.059937 217516.328125 189.10228 401013.59375 190.085861 749122.8125 200.070419 5570503.0 200.125443 116394.53125 200.164261 17724744.0 203.081451 542934.3125 217.096878 1819077.5 217.130829 98912.773438 218.080994 802762.375 219.627167 55559.382812 222.776169 54183.035156 228.065186 598563.0625 235.107346 15760218.0 242.081573 126697.679688 244.225784 68019.453125 245.091797 1548544.375 246.076294 82120.78125 249.123154 108705.710938 260.091278 4609055.0 263.102051 911096.6875 277.117828 2581321.75 277.153442 540349.4375 278.10141 218519.234375 287.211334 705046.3125 295.128357 4743717.0 347.232239 6647336.0 382.646027 54484.566406 389.243011 89633.671875 407.253387 16282401.0 421.74939 53084.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016354360 PEPMASS=339.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H30N4O3/c1-3-5-6-7-13(4-2)19-9-8-16(22)21-15(17(23)24)10-14-11-18-12-20-14/h11-13,15,19H,3-10H2,1-2H3,(H,18,20)(H,21,22)(H,23,24) INCHIAUX=PAFNMNKUQPJBQM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354360 SCANS=11333 51.35535 118915.945312 54.460831 118617.570312 57.070938 284472.9375 71.086166 755414.5625 72.045082 504463.15625 72.077393 267820.125 72.081467 6076735.5 82.053574 253351.484375 83.060913 203634.609375 90.05542 3637291.5 92.547737 283464.5 92.553917 624015.0 95.060493 1271740.875 110.071487 52126556.0 116.544617 150688.890625 122.071503 1094982.75 129.411819 163807.75 134.070938 338692.59375 136.086716 340764.4375 138.06572 983310.25 142.158875 20371728.0 145.15657 162938.34375 146.070877 239862.625 152.08165 37739972.0 156.076553 46640132.0 164.08165 7700826.5 180.076447 16622857.0 181.10817 2117528.25 182.092194 383464.96875 184.169418 269776.28125 192.076553 1622524.875 198.087021 63670380.0 202.179825 46505228.0 209.102554 402453.9375 210.08696 22637246.0 224.101669 176271.125 227.113541 2306063.75 339.153351 398375.25 339.238403 68628160.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354361 PEPMASS=361.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H30N4O3/c1-3-5-6-7-13(4-2)19-9-8-16(22)21-15(17(23)24)10-14-11-18-12-20-14/h11-13,15,19H,3-10H2,1-2H3,(H,18,20)(H,21,22)(H,23,24) INCHIAUX=PAFNMNKUQPJBQM-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354361 SCANS=11334 54.469528 1823.166138 55.527061 1895.247192 66.132896 1872.57373 71.982803 3671.618652 85.019028 2531.231201 86.015419 13007.020508 90.977379 3202.203369 92.464447 2201.328857 92.548653 5504.260254 92.554863 7474.544434 103.99572 2238.671631 104.992683 4760.224121 124.927727 4238.351562 124.929939 1547.914062 124.937477 175555.03125 129.573105 2188.332275 142.947922 197559.96875 148.934937 6992.758789 156.174728 8228.861328 160.047897 22554.263672 164.929398 2431.769775 164.973114 6205.518555 167.101089 4812.500977 167.115265 114169.890625 168.119446 2411.452393 172.979935 4994.900879 178.058426 62284.625 196.166977 3749.333252 220.069077 17337.130859 224.161652 40184.234375 232.068542 34415.027344 259.309357 2769.908447 280.10437 34290.507812 280.206604 2622.837646 298.114868 322989.15625 298.215912 4304.041504 299.118591 6649.726074 299.214264 2597.094238 313.422882 2616.96582 320.096863 17980.625 320.132965 3616.5625 361.21994 106730.15625 361.264954 5067.688477 END IONS BEGIN IONS TITLE=CCMSLIB00016354362 PEPMASS=288.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C14H29N3O3/c1-3-5-6-8-11(4-2)17-12(13(18)19)9-7-10-16-14(15)20/h11-12,17H,3-10H2,1-2H3,(H,18,19)(H3,15,16,20)/t11?,12-/m0/s1 INCHIAUX=UXNZSSJTNCPFBT-KIYNQFGBSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354362 SCANS=11335 54.43692 25952.580078 57.07074 423007.4375 65.020576 22757.845703 67.799377 47544.972656 70.065842 2877078.0 70.068962 42450.1875 71.083138 19575.384766 71.086227 914415.1875 71.090157 44263.773438 72.055862 36689.746094 72.519691 24386.486328 86.060493 50118.648438 87.091858 51442.785156 92.55323 61852.519531 94.380569 26607.367188 96.045036 37575.421875 97.076508 114715.820312 98.060608 62012.324219 113.071152 7477705.0 114.055183 1359576.625 115.086769 3091644.5 116.070763 1587528.5 130.097519 145760.640625 130.148819 56515.378906 130.151764 41831.214844 130.158966 2162416.25 130.1689 47656.164062 131.081573 86774.828125 133.096985 128149.609375 141.065643 410160.75 142.049622 218103.53125 158.092865 41896.097656 159.04158 51841.8125 159.049118 156713.796875 159.076248 21627998.0 162.716034 26544.119141 176.091629 15723.844727 176.102753 905143.6875 182.189896 29183.482422 225.195602 90654.101562 227.188797 55668.726562 227.211472 1418374.25 228.172897 56421.613281 228.195404 992406.75 242.222351 95200.6875 245.195206 44917.199219 245.20076 27897.171875 245.221848 1876380.125 270.217896 49758.03125 271.12439 45958.136719 271.140259 137583.0625 271.201172 19725054.0 271.248596 59891.230469 271.262512 124865.539062 288.160675 109263.804688 288.227661 16347572.0 307.395782 26326.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016354363 PEPMASS=275.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C14H30N2O3/c1-3-5-6-7-11(4-2)16-13(14(18)19)9-8-12(17)10-15/h11-13,16-17H,3-10,15H2,1-2H3,(H,18,19)/t11?,12?,13-/m0/s1 INCHIAUX=QBBPWXOQZYCGQY-BPCQOVAHSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354363 SCANS=11336 54.472591 4250.181641 54.482479 4703.245117 55.05283 4714.174316 55.055061 32102.796875 55.880638 4755.814941 56.050419 19667.839844 57.07077 44630.265625 63.52095 5953.217773 63.97543 5554.919434 68.807022 13781.582031 70.065918 8435.652344 71.086189 76050.960938 71.98275 149378.0625 72.081841 6458.793945 74.024422 46174.046875 82.058533 8479.060547 82.065681 525404.375 82.072853 9027.339844 84.081261 96621.234375 86.015373 529339.1875 86.020927 10052.801758 92.547897 12649.958984 92.554047 22569.943359 99.092003 61683.5 100.076027 543571.25 101.059792 10710.195312 116.059418 6450.755371 116.07103 5310.67334 117.10257 17412.400391 127.086617 45294.960938 128.070557 2865318.5 128.090195 21703.097656 130.148849 7870.676758 130.158905 223491.453125 142.159119 9123.979492 143.081482 5846.816406 145.096954 450994.40625 146.068924 5470.737793 146.080978 418949.25 146.092834 9824.174805 163.093567 12219.069336 163.107422 210107.375 211.216751 14227.405273 212.100479 9875.818359 212.20047 61556.894531 229.227051 16440.257812 229.997894 5946.313477 230.188568 4063.37793 230.211121 127605.15625 240.195297 24777.425781 257.194366 15052.655273 257.221771 464523.78125 257.250305 10962.658203 258.205688 23854.179688 275.135406 9112.250977 275.169861 44669.425781 275.182831 36719.121094 275.232422 6309067.0 275.282715 29830.171875 275.294647 46040.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016354364 PEPMASS=275.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_3-Octanone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N2O3/c1-3-5-6-7-11(4-2)16-10-12(17)8-9-13(15)14(18)19/h11-13,16-17H,3-10,15H2,1-2H3,(H,18,19)/t11?,12?,13-/m0/s1 INCHIAUX=JSPHRUPNVWSMST-BPCQOVAHSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354364 SCANS=11337 54.472591 4250.181641 54.482479 4703.245117 55.05283 4714.174316 55.055061 32102.796875 55.880638 4755.814941 56.050419 19667.839844 57.07077 44630.265625 63.52095 5953.217773 63.97543 5554.919434 68.807022 13781.582031 70.065918 8435.652344 71.086189 76050.960938 71.98275 149378.0625 72.081841 6458.793945 74.024422 46174.046875 82.058533 8479.060547 82.065681 525404.375 82.072853 9027.339844 84.081261 96621.234375 86.015373 529339.1875 86.020927 10052.801758 92.547897 12649.958984 92.554047 22569.943359 99.092003 61683.5 100.076027 543571.25 101.059792 10710.195312 116.059418 6450.755371 116.07103 5310.67334 117.10257 17412.400391 127.086617 45294.960938 128.070557 2865318.5 128.090195 21703.097656 130.148849 7870.676758 130.158905 223491.453125 142.159119 9123.979492 143.081482 5846.816406 145.096954 450994.40625 146.068924 5470.737793 146.080978 418949.25 146.092834 9824.174805 163.093567 12219.069336 163.107422 210107.375 211.216751 14227.405273 212.100479 9875.818359 212.20047 61556.894531 229.227051 16440.257812 229.997894 5946.313477 230.188568 4063.37793 230.211121 127605.15625 240.195297 24777.425781 257.194366 15052.655273 257.221771 464523.78125 257.250305 10962.658203 258.205688 23854.179688 275.135406 9112.250977 275.169861 44669.425781 275.182831 36719.121094 275.232422 6309067.0 275.282715 29830.171875 275.294647 46040.378906 END IONS BEGIN IONS TITLE=CCMSLIB00016354365 PEPMASS=257.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCCCCNC(C)=O INCHI=InChI=1S/C15H32N2O/c1-4-6-8-11-15(5-2)17-13-10-7-9-12-16-14(3)18/h15,17H,4-13H2,1-3H3,(H,16,18) INCHIAUX=IGPLTXRYQQOUKB-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354365 SCANS=11338 50.888939 384167.90625 57.07077 1843096.875 60.045151 777126.1875 60.77393 337803.625 63.005451 289249.0 63.819359 289223.15625 64.313667 654800.6875 65.080811 275438.59375 69.070587 1143653.25 71.086227 3101817.0 72.045036 6507498.5 84.081108 397921.21875 86.096947 34876736.0 86.101044 520034.3125 92.552223 2887646.25 103.12326 993749.5625 108.222908 327426.09375 128.106979 83091040.0 145.133362 92623160.0 145.157013 577186.8125 198.221481 1579585.25 225.595337 316317.15625 257.185364 1514337.75 257.201599 2017969.375 257.214722 1521279.875 257.258209 330720160.0 257.314545 2100483.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354366 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-4-6-7-8-11(5-2)14-12(13(16)17)9-18-10(3)15/h11-12,14H,4-9H2,1-3H3,(H,16,17)/t11?,12-/m0/s1 INCHIAUX=OITOEPILOCIOLA-KIYNQFGBSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354366 SCANS=11339 55.990639 29378.402344 57.070721 1171428.25 57.07296 19501.484375 57.073589 35299.039062 60.0452 990909.3125 62.407009 31244.378906 70.029327 141647.203125 71.086227 1710968.75 71.090233 49839.378906 84.044861 178628.3125 88.03981 12736818.0 92.553352 46315.042969 98.353989 40368.445312 102.048393 70224.71875 102.055267 1751466.75 106.035454 63030.871094 106.050133 10965405.0 112.039787 38156.316406 130.04982 4827876.5 130.111633 48910.527344 130.158798 43842.96875 131.033798 2111348.75 131.04393 47477.949219 131.048477 50157.160156 147.139343 49581.601562 148.060211 14117557.0 198.538818 46382.3125 200.164261 2070627.5 214.179306 196364.90625 218.174774 50370.058594 242.210617 76722.9375 260.127533 76841.828125 260.18515 12574134.0 260.228943 60954.914062 260.265289 512634.21875 264.864838 47931.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016354367 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_3-Octanone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-4-6-7-8-11(5-2)14-12(13(16)17)9-18-10(3)15/h11-12,14H,4-9H2,1-3H3,(H,16,17)/t11?,12-/m0/s1 INCHIAUX=OITOEPILOCIOLA-KIYNQFGBSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:611 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354367 SCANS=11340 52.733978 13383.52832 57.070728 402979.09375 60.0452 333150.96875 61.182129 13919.801758 62.042389 17080.751953 70.029488 47661.898438 71.086243 626306.6875 84.045013 82265.359375 88.039833 4419417.0 92.552193 27512.40625 98.060219 22558.207031 102.055298 577429.1875 106.050163 3662745.5 112.039093 19097.148438 130.049835 1450612.875 131.033875 628866.875 144.065277 44856.769531 148.060242 4411120.0 165.676453 18718.177734 178.89418 17342.583984 183.044876 22025.615234 200.164276 684454.5 201.035965 18020.917969 214.179611 59639.269531 218.17453 27413.982422 260.128693 29720.048828 260.185211 4102806.75 272.595032 16015.313477 END IONS BEGIN IONS TITLE=CCMSLIB00016354368 PEPMASS=262.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C18H31N/c1-5-7-9-14-17(6-2)19-18(3,4)15-16-12-10-8-11-13-16/h8,10-13,17,19H,5-7,9,14-15H2,1-4H3 INCHIAUX=ONYXVEFZFHMYSU-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354368 SCANS=11341 57.070629 11720.009766 58.949829 1813.659058 59.69186 2064.302734 60.864471 2081.715332 71.086159 17508.214844 77.039261 2434.455322 79.054527 5497.253418 85.101669 18544.978516 90.037689 55254.902344 91.05471 19510.835938 92.547859 5046.88916 92.554092 9847.376953 95.049469 1959.889404 95.392227 2047.873291 100.021858 16893.273438 103.054237 4504.939941 105.070168 1019240.3125 105.075813 9914.432617 105.077782 3954.225098 105.081512 7843.598633 105.084396 6852.39502 118.032219 24046.259766 119.085457 7246.933105 126.261322 2211.350098 130.159042 15309.124023 132.047729 28128.375 132.080612 20327.720703 133.03157 2343.308105 133.100906 5866.405273 134.095993 2528.580811 144.174347 3571.330322 150.058167 53782.070312 150.080688 1950.948486 150.090942 16240.574219 150.127975 8576.43457 156.175064 10181.017578 158.179153 8059.90332 158.190125 449974.40625 200.237198 16646.013672 202.244705 2462.297363 243.924316 2443.016602 244.170502 9503.853516 244.207153 7920.557617 262.155823 2756.001465 262.184265 85563.695312 262.2164 19922.074219 262.254456 188693.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016354369 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(O)c1ccccc1 INCHI=InChI=1S/C16H27NO/c1-3-5-7-12-15(4-2)17-13-16(18)14-10-8-6-9-11-14/h6,8-11,15-18H,3-5,7,12-13H2,1-2H3 INCHIAUX=VDXMTPTZNDARRE-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354369 SCANS=11342 52.268429 180155.8125 54.331039 150287.484375 57.070759 2161879.0 68.799347 192921.890625 71.08625 2806825.25 91.054367 315257.34375 92.55265 1211267.0 93.070511 671169.5625 103.054657 1741996.125 105.952431 242172.78125 118.065224 243947.96875 120.063057 1068335.375 120.080902 149574688.0 138.091202 697531.8125 161.543564 205958.03125 162.127274 2036415.5 232.205597 56848192.0 240.107712 252162.15625 250.21611 55170600.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354370 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCC(O)c1ccccc1 INCHI=InChI=1S/C16H27NO/c1-3-5-7-12-15(4-2)17-13-16(18)14-10-8-6-9-11-14/h6,8-11,15-18H,3-5,7,12-13H2,1-2H3 INCHIAUX=VDXMTPTZNDARRE-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354370 SCANS=11343 50.382229 42744.863281 57.06802 77596.210938 57.070709 713158.3125 57.07328 67515.226562 58.050591 94592.109375 62.553169 73172.375 71.082542 65617.820312 71.086258 1160542.5 71.090118 70805.921875 91.054863 133954.671875 92.550102 71433.773438 92.55545 43175.460938 93.070389 186490.53125 103.054451 669793.625 105.070152 61918.421875 112.883621 44159.835938 118.064728 50894.414062 119.07354 57708.574219 120.046761 76355.8125 120.062637 329285.9375 120.080902 57576812.0 120.094887 286479.875 120.098824 366868.625 121.064194 47333.285156 128.144073 46855.640625 137.376907 43427.160156 138.091202 264576.34375 151.074951 117660.40625 160.008835 45781.09375 162.127441 889632.5 176.687134 47909.058594 185.963242 46164.839844 210.102066 47243.058594 232.205597 26562564.0 232.252884 179047.296875 250.162247 128403.953125 250.173477 155469.34375 250.21611 25865102.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354371 PEPMASS=254.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCOP(=O)(O)O INCHI=InChI=1S/C10H24NO4P/c1-3-5-6-7-10(4-2)11-8-9-15-16(12,13)14/h10-11H,3-9H2,1-2H3,(H2,12,13,14) INCHIAUX=ZTTFWVZONZALLC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354371 SCANS=11344 53.050091 4637.252441 56.026718 5322.868164 57.07082 16971.652344 60.132542 5055.832031 66.160942 4993.509277 71.086304 21961.242188 71.657242 5867.843262 71.982559 8569.083008 75.921127 4638.925781 77.205833 4658.370605 86.015213 11105.788086 92.551979 25509.529297 100.837158 5091.147949 124.216904 5370.904297 134.775574 4817.578125 142.026154 71425.257812 153.039459 6275.011719 156.148529 12455.311523 156.1745 2489311.0 156.20079 14544.897461 254.151138 980178.0625 255.640396 6552.258301 END IONS BEGIN IONS TITLE=CCMSLIB00016354372 PEPMASS=276.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)NCCOP(=O)(O)O INCHI=InChI=1S/C10H24NO4P/c1-3-5-6-7-10(4-2)11-8-9-15-16(12,13)14/h10-11H,3-9H2,1-2H3,(H2,12,13,14) INCHIAUX=ZTTFWVZONZALLC-UHFFFAOYSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354372 SCANS=11345 56.42691 3690.32959 57.070751 3718.104492 71.086327 7450.761719 71.982727 16003.539062 72.986076 4223.544922 86.015404 37522.027344 87.012207 3877.674561 87.018707 7691.567871 88.74221 3611.739258 92.550827 16255.852539 97.704193 4017.373291 99.04454 3869.923096 100.076202 9486.395508 120.966179 766531.1875 128.070877 26328.615234 129.073807 18338.488281 138.976288 13990.920898 146.100388 4688.357422 156.174469 1646484.5 156.200653 9495.081055 161.992111 5241.255859 178.156387 10011.62793 276.132935 172446.75 276.235504 75165.96875 294.142303 5737.812988 END IONS BEGIN IONS TITLE=CCMSLIB00016354373 PEPMASS=298.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H24NO6P/c1-3-5-6-7-9(4-2)12-10(11(13)14)8-18-19(15,16)17/h9-10,12H,3-8H2,1-2H3,(H,13,14)(H2,15,16,17)/t9?,10-/m0/s1 INCHIAUX=HLSCXHYGLHUOJG-AXDSSHIGSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:2209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354373 SCANS=11346 50.040421 4903.14209 57.070721 53401.804688 57.073269 4613.720215 70.029472 22159.8125 71.08622 89761.203125 81.033836 13079.931641 84.081581 3468.335449 88.028427 10993.354492 88.039833 1575286.75 88.050873 9946.724609 92.552544 6360.681641 93.232063 3617.42041 102.055206 11742.168945 106.650146 2761.755859 140.010635 11586.893555 154.159149 11510.057617 158.603668 2957.13501 182.153839 5001.726562 186.016006 139622.1875 200.115158 4861.786133 200.126053 18498.626953 200.133621 16197.202148 200.164276 2253013.0 200.195297 10464.90332 200.202881 13443.828125 200.214417 5220.914551 252.135651 8363.942383 291.767181 2718.076172 298.14093 397241.3125 298.346344 6662.487793 END IONS BEGIN IONS TITLE=CCMSLIB00016354374 PEPMASS=320.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_3-Octanone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H24NO6P/c1-3-5-6-7-9(4-2)12-10(11(13)14)8-18-19(15,16)17/h9-10,12H,3-8H2,1-2H3,(H,13,14)(H2,15,16,17)/t9?,10-/m0/s1 INCHIAUX=HLSCXHYGLHUOJG-AXDSSHIGSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354374 SCANS=11347 54.005169 1658.403687 61.429272 1801.501587 61.771851 1703.574829 65.21801 2282.624268 88.039787 4680.790039 92.550438 2557.14917 120.966232 72974.382812 120.975037 2875.193359 121.063629 2095.56958 156.17366 3820.169434 162.577454 2227.216797 174.127548 4923.164062 178.156387 10181.088867 194.152176 2268.936035 196.167358 8972.694336 200.164108 7517.606445 222.146027 183262.4375 238.413696 2363.594238 239.529175 2693.42334 249.085709 2173.378906 274.881744 2628.166992 302.284943 3316.664062 320.121094 10665.614258 320.259369 4021.422852 320.293884 5728.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016354375 PEPMASS=312.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_3-Octanone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C12H26NO6P/c1-4-6-7-8-10(5-2)13-11(12(14)15)9(3)19-20(16,17)18/h9-11,13H,4-8H2,1-3H3,(H,14,15)(H2,16,17,18)/t9-,10?,11+/m1/s1 INCHIAUX=DVNPTCDWPXTWMO-FBKFWFMHSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354375 SCANS=11348 53.544399 21775.185547 53.58202 11129.091797 54.29847 9328.771484 55.37397 9714.849609 56.047588 26303.861328 56.050331 498471.125 56.05262 7960.367188 56.270771 11860.754883 57.034309 25613.171875 57.070702 138321.34375 62.81488 10335.006836 71.082474 24939.888672 71.086189 258916.703125 74.060547 20629.716797 76.240784 10205.243164 81.483208 11340.142578 84.04493 152684.71875 85.028931 13738.753906 92.548912 12826.489258 92.553818 20623.041016 102.055298 4412210.0 102.069366 34302.847656 122.288727 14030.832031 146.343338 10799.691406 146.792389 13501.59082 168.174225 147215.140625 169.999222 13270.666992 176.156219 13702.256836 196.170181 68142.75 200.031738 90133.695312 214.136871 69246.453125 214.146866 57258.246094 214.179794 10639973.0 214.222809 60805.007812 266.151855 20482.980469 312.156433 867413.625 312.209778 15372.191406 END IONS BEGIN IONS TITLE=CCMSLIB00016354376 PEPMASS=334.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_3-Octanone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C12H26NO6P/c1-4-6-7-8-10(5-2)13-11(12(14)15)9(3)19-20(16,17)18/h9-11,13H,4-8H2,1-3H3,(H,14,15)(H2,16,17,18)/t9-,10?,11+/m1/s1 INCHIAUX=DVNPTCDWPXTWMO-FBKFWFMHSA-N PUBMED=3-Octanone_Amine_batch3_P3_E4.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354376 SCANS=11349 63.599781 1644.488403 68.816772 2015.712891 92.55249 4379.790527 102.055237 19431.263672 120.966087 20600.417969 121.064346 2358.580322 170.190018 3970.797363 180.172577 12868.043945 184.518509 2378.677734 192.171906 20149.324219 205.179535 2931.232422 207.971664 11955.458008 208.167023 5144.817383 210.182587 69889.976562 214.17981 38860.8125 218.354858 2295.618652 236.161621 576260.6875 246.220276 4377.300293 271.076508 4099.817383 302.769226 2525.681396 334.136963 43301.425781 334.218781 3329.304443 334.312653 5155.385254 END IONS BEGIN IONS TITLE=CCMSLIB00016354377 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H15NO6/c18-10-6-4-9(5-7-10)8-12(16(22)23)17-14-11(15(20)21)2-1-3-13(14)19/h1-7,12,17-19H,8H2,(H,20,21)(H,22,23) INCHIAUX=DRTMYVYHYYFRLQ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354377 SCANS=11350 54.071861 8337.679688 73.928673 9594.680664 75.27227 10634.848633 77.347687 10556.518555 84.940437 9722.689453 87.393059 11401.544922 91.054787 25250.53125 92.552116 19988.279297 93.069313 10011.243164 95.049423 61653.449219 103.054672 17254.527344 107.049423 430467.3125 107.056717 19486.054688 119.049271 430055.6875 121.064713 47183.792969 123.044167 1216878.25 123.050812 17308.511719 123.053864 17387.666016 136.0392 252314.515625 137.059296 21776.880859 147.043915 810792.5 147.055832 29677.355469 148.0392 229942.734375 154.04953 277152.96875 165.054474 2450246.25 166.04892 15767.668945 236.069244 27484.066406 238.086105 22903.414062 253.431549 12080.734375 254.080719 576425.5625 272.091248 1160374.375 282.078491 13572.124023 300.086853 14300.521484 318.096008 119964.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016354378 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H15NO6/c18-10-6-4-9(5-7-10)8-12(16(22)23)17-14-11(15(20)21)2-1-3-13(14)19/h1-7,12,17-19H,8H2,(H,20,21)(H,22,23) INCHIAUX=DRTMYVYHYYFRLQ-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:4660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354378 SCANS=11351 50.685951 1713.65686 51.010738 1941.297485 73.371277 1837.230957 75.35099 1989.069702 75.990883 1775.032471 83.08606 2365.907715 87.260849 2035.089966 92.551483 5823.72168 93.64254 1851.697632 95.049728 3858.627197 96.17765 2014.104126 96.523643 1818.519043 97.07637 2566.265869 103.111092 1824.277466 107.049393 19444.707031 109.101677 2358.068604 119.049393 16727.234375 123.044197 50038.347656 124.087021 7802.080078 136.0392 6539.297852 147.043716 30067.824219 148.0392 8336.341797 154.049957 10476.703125 163.055649 7081.647949 165.05452 91464.890625 167.051025 8562.65332 191.051147 8757.150391 198.816727 1996.342529 209.060303 9944.22168 212.029037 3028.285645 238.086502 2791.309814 254.078583 18232.917969 254.103394 2843.514648 256.26358 3930.439453 272.088928 38612.3125 300.059357 5823.190918 318.113708 2950.005371 318.144501 14969.426758 318.300232 6968.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016354379 PEPMASS=239.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H14N2O4/c1-7(14)12-13-10(11(16)17)6-8-2-4-9(15)5-3-8/h2-5,10,13,15H,6H2,1H3,(H,12,14)(H,16,17) INCHIAUX=QOTVYVAWKGLTFE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354379 SCANS=11352 57.045528 8861.469727 60.045189 10662.279297 86.137016 6078.39209 86.904938 6975.014648 92.55175 19057.890625 106.065308 63127.636719 107.049438 66706.3125 119.049202 20671.347656 121.064888 15489.938477 123.044487 40471.003906 134.038681 26695.947266 134.043579 13017.524414 134.059952 3566504.25 134.080917 23779.091797 135.067734 29844.789062 136.075424 22287.246094 144.055847 8428.274414 147.044098 23640.332031 151.086441 181393.21875 165.054337 85315.96875 193.071091 9716.37207 193.097 640342.75 197.091827 97695.828125 222.111023 16546.423828 230.056381 7765.957031 239.102646 48484.195312 239.137115 9803.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016354380 PEPMASS=239.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H14N2O4/c1-7(14)12-13-10(11(16)17)6-8-2-4-9(15)5-3-8/h2-5,10,13,15H,6H2,1H3,(H,12,14)(H,16,17) INCHIAUX=QOTVYVAWKGLTFE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354380 SCANS=11353 57.04546 18644.666016 58.960629 5996.317383 60.045052 8908.298828 67.678497 6136.134277 74.62043 6731.328125 76.070801 6532.917969 77.185822 6599.066406 80.584099 7000.320801 89.107841 7086.218262 92.549004 21414.533203 92.555252 16666.058594 101.191711 6858.172363 106.065353 74996.53125 107.049431 72769.367188 113.282188 7071.231445 119.049232 28332.806641 121.064987 11088.455078 123.044327 54676.980469 134.038803 28011.117188 134.043121 20149.769531 134.059967 4028441.25 134.080963 29799.421875 135.067688 40313.523438 136.075562 30593.384766 144.055679 16609.021484 147.043777 30584.503906 151.086472 237911.171875 152.882706 6765.941895 157.965515 6328.704102 165.054398 91166.398438 193.097061 748543.5625 197.091843 101878.257812 239.101547 65323.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016354381 PEPMASS=274.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)Nc1ccc(O)cc1 INCHI=InChI=1S/C15H15NO4/c17-12-5-1-10(2-6-12)9-14(15(19)20)16-11-3-7-13(18)8-4-11/h1-8,14,16-18H,9H2,(H,19,20) INCHIAUX=WCVBVEOXYWJRRE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354381 SCANS=11354 56.014919 98664.632812 63.625309 114569.296875 70.158974 111215.75 80.05056 151877.203125 91.054688 232160.859375 92.552231 452422.78125 95.049507 1147342.5 95.91626 157456.921875 103.054703 343330.9375 106.065376 480227.96875 107.04953 152368.9375 108.044693 1092684.125 109.052513 850171.75 110.060349 2055116.5 116.850632 140666.65625 119.049263 8525637.0 120.044571 307253.96875 121.065002 647228.9375 122.060211 455427.5 123.044113 22239084.0 134.059937 946323.625 134.069016 183648.84375 135.067642 158618.640625 137.059601 482601.09375 147.031204 204657.375 147.043869 14641014.0 165.054413 43638696.0 165.083099 195806.34375 169.794067 151848.921875 184.759262 152621.390625 228.101517 25271306.0 274.084686 187637.46875 274.106873 6696203.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354382 PEPMASS=274.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)Nc1ccc(O)cc1 INCHI=InChI=1S/C15H15NO4/c17-12-5-1-10(2-6-12)9-14(15(19)20)16-11-3-7-13(18)8-4-11/h1-8,14,16-18H,9H2,(H,19,20) INCHIAUX=WCVBVEOXYWJRRE-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354382 SCANS=11355 50.872269 212245.828125 55.73745 301076.5 57.500912 236973.390625 65.514511 354888.125 68.952873 247820.6875 72.677597 246747.734375 74.173477 285944.03125 78.801369 256545.75 80.050079 332535.5625 86.531059 293369.34375 91.054512 655721.3125 92.553261 569562.75 95.04966 2070680.75 103.054718 730322.125 106.065277 1160367.875 107.0494 339716.75 108.02343 297749.90625 108.044548 2720842.25 109.052391 2023856.5 110.060402 4049064.0 119.049278 17124294.0 120.044441 703694.5 121.064796 3152017.5 122.060097 909906.9375 123.044144 46956040.0 123.053391 796834.6875 134.060043 2278005.0 135.067688 490477.09375 137.059647 752241.875 147.031723 671280.75 147.043884 32502142.0 162.176926 346344.59375 165.054459 95172224.0 165.083084 449357.03125 228.054642 387738.84375 228.101532 55271864.0 274.10675 16741476.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354383 PEPMASS=514.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(Cc3ccc(O)cc3)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C25H27N3O7S/c1-25(2)19(24(34)35)28-21(31)18(22(28)36-25)27-20(30)17(14-6-4-3-5-7-14)26-16(23(32)33)12-13-8-10-15(29)11-9-13/h3-11,16-19,22,26,29H,12H2,1-2H3,(H,27,30)(H,32,33)(H,34,35)/t16?,17-,18-,19+,22-/m1/s1 INCHIAUX=PFHLEGDEEMNQJV-FYXRUJJRSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354383 SCANS=11356 52.01741 123699.351562 56.8032 61793.09375 57.128971 124733.976562 58.333351 62572.480469 70.065804 124399.507812 83.38797 73341.109375 83.855026 82694.390625 90.129494 79528.421875 91.055054 96142.5 92.551689 595457.375 106.065529 785477.5 107.049622 238983.265625 114.000717 662953.75 114.037483 146076.9375 118.065483 455984.28125 119.049553 213377.4375 123.043747 380988.375 135.067749 1651576.0 135.077881 46733.636719 136.075623 1213245.875 137.07074 104571.992188 146.059784 212109.0625 147.026245 158592.640625 147.043961 360420.5 158.994217 76012.601562 160.042297 1132567.375 162.037415 91666.546875 164.053101 664177.625 165.054123 1358077.875 165.06604 174682.125 174.054443 357116.5 182.080978 1627088.75 189.069046 338520.90625 192.047424 1721221.25 209.095779 525816.5 211.07132 295623.25 218.02652 120730.054688 224.106689 2319163.75 224.791046 77233.640625 250.086929 95913.671875 252.101883 391934.3125 261.830261 98695.53125 264.101746 311311.375 267.29303 88243.640625 270.11203 9637221.0 272.075134 76361.398438 276.068237 184304.71875 287.08429 94474.46875 292.096252 474005.71875 305.095795 106687.140625 349.117828 1047731.875 378.209473 94545.195312 396.819336 91901.039062 423.136047 257231.796875 451.130676 292942.25 468.158478 1956302.0 468.221985 57186.820312 514.087097 124589.289062 514.163818 2256937.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354384 PEPMASS=288.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4/c1-21-14-8-4-12(5-9-14)17-15(16(19)20)10-11-2-6-13(18)7-3-11/h2-9,15,17-18H,10H2,1H3,(H,19,20) INCHIAUX=IVCGFCJZYHNPDI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:2467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354384 SCANS=11357 52.711811 1792.755371 57.36652 1606.45752 77.039436 2166.760498 91.054703 3321.497803 95.04966 5960.348633 107.049004 3057.0271 109.052353 11597.303711 116.585121 2001.536865 119.04924 50258.085938 120.691193 2378.313721 121.064827 17102.507812 122.060303 5928.261719 123.035011 4492.541016 123.044159 116489.09375 123.067932 75235.421875 123.076797 2704.312988 124.07576 280228.5625 136.075806 4050.809326 137.059616 22413.839844 144.410507 1995.195801 147.0439 96876.359375 165.054443 227108.828125 179.069397 15656.294922 228.080673 3488.216797 228.101028 20425.787109 242.117386 56793.03125 288.122589 72952.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354385 PEPMASS=288.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4/c1-21-14-8-4-12(5-9-14)17-15(16(19)20)10-11-2-6-13(18)7-3-11/h2-9,15,17-18H,10H2,1H3,(H,19,20) INCHIAUX=IVCGFCJZYHNPDI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354385 SCANS=11358 59.71769 40051.722656 78.551178 42888.820312 80.050003 85030.796875 91.054863 61009.316406 92.553917 96539.476562 98.065514 53503.546875 106.065247 229398.3125 107.04937 111798.851562 108.044617 663522.125 109.052498 152127.859375 110.060089 186382.171875 113.152786 51099.480469 119.049263 2397435.75 120.044434 134094.765625 121.06459 94236.59375 122.060219 150403.796875 123.03598 67172.3125 123.044212 570573.8125 123.067909 1145614.125 124.075592 141741.96875 134.059799 421436.5 137.05954 12732229.0 147.043854 3700309.0 148.075058 60776.796875 148.197647 57299.070312 151.07515 430293.21875 158.14032 53242.71875 165.054398 1286547.5 179.069992 10374714.0 191.626831 52574.945312 194.650909 53377.566406 228.101471 11949764.0 242.11731 662552.25 288.089905 123275.539062 288.122375 2422115.75 288.149536 58467.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016354386 PEPMASS=288.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4/c1-21-14-8-4-12(5-9-14)17-15(16(19)20)10-11-2-6-13(18)7-3-11/h2-9,15,17-18H,10H2,1H3,(H,19,20) INCHIAUX=IVCGFCJZYHNPDI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354386 SCANS=11359 56.511372 95942.296875 62.940941 112535.734375 69.504646 109721.296875 80.050484 103972.820312 92.552483 823753.625 95.049698 372845.96875 99.684677 110622.8125 107.049362 909414.4375 107.80162 111954.757812 108.044708 1354744.0 108.052261 286999.0 119.049248 4089842.75 121.064873 291270.90625 122.060211 1365531.5 123.044144 10717027.0 123.067909 23610786.0 124.075691 2707043.25 133.052582 213804.28125 134.059357 154559.8125 136.07579 317085.75 137.059998 275659.0625 147.043884 9100912.0 148.075455 1222269.5 155.166885 123821.59375 164.070312 256945.875 165.054428 26934624.0 228.099228 168832.640625 242.11702 11580511.0 255.953949 124713.015625 270.11264 177221.265625 288.122559 8944627.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354387 PEPMASS=288.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_p-Hydroxyphenylpyruvate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(Cc2ccc(O)cc2)C(=O)O)cc1 INCHI=InChI=1S/C16H17NO4/c1-21-14-8-4-12(5-9-14)17-15(16(19)20)10-11-2-6-13(18)7-3-11/h2-9,15,17-18H,10H2,1H3,(H,19,20) INCHIAUX=IVCGFCJZYHNPDI-UHFFFAOYSA-N PUBMED=p-Hydroxyphenylpyruvate_Amine_batch4_P4_E8.mzML:scan:1279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354387 SCANS=11360 51.071789 31701.935547 54.16861 33253.066406 59.30703 40889.335938 66.170708 45216.03125 75.303467 39234.695312 92.552177 267688.65625 107.049477 88388.148438 108.044617 189740.421875 112.832657 41314.648438 119.049202 526547.375 122.060089 206023.015625 123.044167 1307574.375 123.053848 63513.859375 123.067932 2734707.75 123.07711 86685.6875 124.075996 210906.03125 136.061249 42278.421875 147.033035 68232.617188 147.043961 1048799.0 148.075317 136369.640625 148.574646 48519.550781 165.054428 3209629.5 165.074966 65047.371094 180.588226 45174.644531 242.117096 1436355.125 248.91861 48163.621094 288.122101 1000225.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354388 PEPMASS=192.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCS)C(=O)O INCHI=InChI=1S/C8H17NO2S/c1-6(2)5-7(8(10)11)9-3-4-12/h6-7,9,12H,3-5H2,1-2H3,(H,10,11) INCHIAUX=ADMRBEDRBFXKCN-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354388 SCANS=11361 61.011501 4308798.0 61.014 78333.367188 62.865028 69487.351562 69.652679 77276.09375 86.097008 21248938.0 90.037682 122620.695312 92.551682 181586.46875 92.807426 72612.484375 129.073395 120397.710938 132.101883 13314399.0 146.087631 116856.242188 146.099701 5149526.5 146.111496 170555.875 151.838867 106364.617188 192.091263 117714.5625 192.105042 5815617.5 204.478638 71645.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016354389 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-5(2)3-6(8(11)12)10-7(4-15)9(13)14/h5-7,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=RMTQNJUTFDXBMX-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354389 SCANS=11362 57.33065 9196.416992 58.995831 51486.492188 60.460651 10362.762695 71.374741 12561.767578 76.022293 30867.154297 85.01152 17477.880859 86.096977 825609.0625 86.990501 135282.859375 88.022118 37855.109375 89.368477 13719.052734 92.550903 24974.521484 101.042519 82278.757812 105.000931 165997.75 122.027367 13731.507812 126.737587 13244.004883 127.057442 17672.777344 129.18782 11860.009766 132.101868 491743.4375 134.027222 87419.023438 144.084106 373093.5625 144.093658 9726.227539 156.10202 13700.494141 162.094238 42106.664062 173.051636 20920.101562 173.062866 1006507.4375 190.053925 31075.142578 190.089447 3710470.5 190.124161 23684.845703 202.106583 18100.115234 236.070358 26145.15625 236.094742 710507.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016354390 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-5(2)3-6(8(11)12)10-7(4-15)9(13)14/h5-7,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=RMTQNJUTFDXBMX-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354390 SCANS=11363 50.030781 1586.271606 53.846031 1622.257935 54.495991 1576.211792 56.87228 1514.564087 58.9958 12731.633789 64.700493 1742.605957 67.054916 3240.217773 69.070671 2290.754639 74.024002 3262.337891 76.022049 4438.459961 82.910797 1857.373779 86.097008 156769.484375 86.104698 2842.859863 86.990402 25997.0625 88.022003 10210.94043 92.552116 3599.109619 92.881462 2002.794434 100.361061 2138.442871 101.042427 18874.654297 105.00087 30270.310547 123.472343 2019.758179 127.057007 5249.824219 130.175598 2128.331055 132.101852 83395.734375 134.02713 19011.441406 144.084045 77401.109375 162.093979 5917.96582 173.047089 3198.248047 173.062927 207800.421875 190.04364 2839.99707 190.089447 760391.9375 190.125443 6393.365234 192.150253 2151.678467 197.464462 2152.82373 236.070663 4840.000977 236.094818 130887.429688 236.122879 2461.789062 236.129623 3911.865723 END IONS BEGIN IONS TITLE=CCMSLIB00016354391 PEPMASS=236.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO4S/c1-5(2)3-6(8(11)12)10-7(4-15)9(13)14/h5-7,10,15H,3-4H2,1-2H3,(H,11,12)(H,13,14) INCHIAUX=RMTQNJUTFDXBMX-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354391 SCANS=11364 54.607059 12729.84668 55.055 27208.25 55.49411 14309.506836 58.995739 44343.976562 69.506264 14774.418945 72.08149 556811.5625 74.006577 27648.416016 76.022141 19402.722656 76.491577 13086.8125 86.09687 46368.859375 86.990463 124609.773438 87.021927 30835.091797 87.026802 349821.09375 92.548203 19437.546875 92.553413 42103.578125 96.429428 15007.78125 100.112328 29536.75 105.000931 139117.203125 113.042343 28007.064453 118.066063 36310.808594 119.073174 31067.695312 130.068542 488999.9375 132.101746 392969.4375 144.081161 29566.597656 145.083755 64727.402344 145.440933 15492.645508 146.096207 349941.84375 158.096191 131133.265625 159.047287 1408980.75 172.169449 20484.742188 173.063431 41476.375 176.073822 3635257.5 190.089493 1416981.5 190.107742 26464.246094 190.122238 168927.28125 207.089005 82710.4375 236.070938 29184.169922 236.094864 951354.4375 236.127899 1428857.5 236.166077 39026.800781 236.208878 19037.126953 240.138535 16624.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016354392 PEPMASS=355.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S2/c1-6(2)3-8(11(17)18)14-9(12(19)20)5-22-21-4-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7?,8?,9-/m0/s1 INCHIAUX=GRMXSPXWCKEDHG-HACHORDNSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354392 SCANS=11365 56.426701 1771.424683 67.972069 2021.391968 74.024353 4651.53125 75.204247 1888.751099 90.642677 2051.225586 92.550194 4467.410645 92.555183 3476.06958 112.112442 3408.351074 120.01149 7983.078613 132.029007 3955.766846 132.101944 8216.496094 142.068848 5025.524414 149.970673 2705.469238 150.564774 2161.862793 151.983429 23939.427734 156.10199 23395.621094 159.000702 2399.874512 174.36145 2389.4729 188.073822 97260.9375 188.08992 3804.304932 190.088974 4352.735352 202.106979 4250.503906 203.154144 2234.064209 234.079208 89226.710938 236.093185 5764.970215 288.919922 2419.641357 309.092865 7179.914551 355.098175 31018.107422 END IONS BEGIN IONS TITLE=CCMSLIB00016354393 PEPMASS=377.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S2/c1-6(2)3-8(11(17)18)14-9(12(19)20)5-22-21-4-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7?,8?,9-/m0/s1 INCHIAUX=GRMXSPXWCKEDHG-HACHORDNSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354393 SCANS=11366 50.994942 1899.853394 66.555817 2018.678223 68.315041 2101.967041 72.27549 1760.314941 73.47802 2151.120361 83.232971 2103.512695 84.468437 2557.294922 84.941902 1888.169312 91.812538 2066.431641 92.550789 4420.699219 121.723259 2570.072754 136.223618 2302.12085 141.993042 8114.122559 154.08371 2644.247314 175.980423 10594.532227 256.061218 13398.758789 258.078369 2750.414307 263.012695 14608.773438 332.061157 2689.980713 377.080383 52751.113281 394.342957 2669.525635 END IONS BEGIN IONS TITLE=CCMSLIB00016354394 PEPMASS=355.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S2/c1-6(2)3-8(11(17)18)14-9(12(19)20)5-22-21-4-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8?,9?/m0/s1 INCHIAUX=GRMXSPXWCKEDHG-UEJVZZJDSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354394 SCANS=11367 56.426701 1771.424683 67.972069 2021.391968 74.024353 4651.53125 75.204247 1888.751099 90.642677 2051.225586 92.550194 4467.410645 92.555183 3476.06958 112.112442 3408.351074 120.01149 7983.078613 132.029007 3955.766846 132.101944 8216.496094 142.068848 5025.524414 149.970673 2705.469238 150.564774 2161.862793 151.983429 23939.427734 156.10199 23395.621094 159.000702 2399.874512 174.36145 2389.4729 188.073822 97260.9375 188.08992 3804.304932 190.088974 4352.735352 202.106979 4250.503906 203.154144 2234.064209 234.079208 89226.710938 236.093185 5764.970215 288.919922 2419.641357 309.092865 7179.914551 355.098175 31018.107422 END IONS BEGIN IONS TITLE=CCMSLIB00016354395 PEPMASS=377.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CSSC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6S2/c1-6(2)3-8(11(17)18)14-9(12(19)20)5-22-21-4-7(13)10(15)16/h6-9,14H,3-5,13H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8?,9?/m0/s1 INCHIAUX=GRMXSPXWCKEDHG-UEJVZZJDSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354395 SCANS=11368 50.994942 1899.853394 66.555817 2018.678223 68.315041 2101.967041 72.27549 1760.314941 73.47802 2151.120361 83.232971 2103.512695 84.468437 2557.294922 84.941902 1888.169312 91.812538 2066.431641 92.550789 4420.699219 121.723259 2570.072754 136.223618 2302.12085 141.993042 8114.122559 154.08371 2644.247314 175.980423 10594.532227 256.061218 13398.758789 258.078369 2750.414307 263.012695 14608.773438 332.061157 2689.980713 377.080383 52751.113281 394.342957 2669.525635 END IONS BEGIN IONS TITLE=CCMSLIB00016354396 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-7(2)6-8(9(12)13)11-5-3-4-10/h7-8,11H,3-6,10H2,1-2H3,(H,12,13) INCHIAUX=FPIULUARYYIYPZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354396 SCANS=11369 56.946709 15736.839844 58.06308 29208.626953 58.06599 664795.8125 70.06575 18547.373047 76.046768 19030.792969 87.480278 18017.5 88.039871 178347.984375 92.550537 128068.765625 100.105637 52428.003906 100.112457 1709501.25 100.119324 37704.445312 112.349297 20538.755859 126.127777 1281317.75 126.809486 20332.939453 143.145203 36853.417969 143.15419 1744970.875 143.170593 28799.017578 144.102539 43226.285156 144.138184 35599.058594 148.0345 72057.734375 148.084137 254252.578125 171.148346 98310.039062 172.132965 5494415.5 189.159515 4816364.0 193.101105 21841.705078 END IONS BEGIN IONS TITLE=CCMSLIB00016354397 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-7(2)6-8(9(12)13)11-5-3-4-10/h7-8,11H,3-6,10H2,1-2H3,(H,12,13) INCHIAUX=FPIULUARYYIYPZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354397 SCANS=11370 58.065979 51858.882812 59.06142 11199.379883 60.081581 11756.442383 65.245491 6973.706543 73.076752 47772.585938 73.737259 7051.331543 74.084679 65409.125 75.092484 31595.679688 81.7248 7918.591309 84.081192 58348.730469 84.71666 7074.155273 86.096817 19033.355469 87.014313 7937.044434 87.092194 36599.15625 92.552361 18049.404297 100.306023 8170.920898 101.100792 16499.359375 101.107697 542126.3125 109.470123 7629.135742 114.091743 13057.594727 117.091331 12966.44043 143.15419 4220197.5 143.177124 28795.689453 144.101761 10519.475586 147.112732 190618.8125 168.448715 8567.713867 172.13295 59608.148438 189.159576 923890.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354398 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-7(2)6-8(9(12)13)11-5-3-4-10/h7-8,11H,3-6,10H2,1-2H3,(H,12,13) INCHIAUX=FPIULUARYYIYPZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354398 SCANS=11371 51.923141 21641.109375 56.050381 31694.197266 57.070869 45675.519531 58.066002 235334.703125 59.06123 65713.679688 60.08157 78408.679688 69.499199 16328.733398 70.065826 19752.744141 73.076736 195259.8125 74.084557 338863.0 75.027138 24023.916016 75.092346 149992.8125 84.081337 291469.4375 86.092461 18542.623047 86.097 107314.242188 87.09227 147405.984375 92.550194 40878.335938 92.555061 32615.041016 95.328789 16081.811523 101.107697 2550731.0 101.114594 49325.050781 114.091553 236648.78125 115.123032 22637.949219 117.090843 77504.429688 143.117447 68419.359375 143.124619 20885.242188 143.130646 122799.929688 143.136169 99484.9375 143.15419 18431896.0 143.177948 111206.695312 143.197784 31612.828125 144.101517 30102.669922 144.299545 21710.378906 147.112686 957091.5625 188.985031 43778.242188 189.146362 84882.609375 189.159454 4711394.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354399 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-7(2)6-8(9(12)13)11-5-3-4-10/h7-8,11H,3-6,10H2,1-2H3,(H,12,13) INCHIAUX=FPIULUARYYIYPZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354399 SCANS=11372 50.456009 21118.634766 57.070641 45729.765625 58.06596 196441.03125 60.081631 44998.105469 62.124161 24271.34375 73.076668 163570.453125 74.084663 216608.515625 74.237091 25289.412109 75.092331 122250.765625 81.062469 43255.542969 84.081337 306673.40625 84.328583 28441.96875 86.097054 92887.03125 87.092056 82585.929688 92.551331 75137.609375 101.107697 2483123.75 101.112831 41918.824219 101.114647 42958.949219 117.091179 51426.488281 130.086777 29919.126953 143.154175 16789592.0 143.177155 105382.828125 143.183731 38836.355469 147.100952 31535.626953 147.112656 817557.1875 147.121887 17871.333984 149.581146 32085.501953 172.008179 29541.791016 189.159546 3756033.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354400 PEPMASS=211.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O2/c1-7(2)6-8(9(12)13)11-5-3-4-10/h7-8,11H,3-6,10H2,1-2H3,(H,12,13) INCHIAUX=FPIULUARYYIYPZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354400 SCANS=11373 53.920311 5308.940918 57.20723 5219.373535 58.444099 4918.317383 66.391388 5651.267578 75.878387 6253.020996 83.372261 5249.966309 92.551727 10480.513672 97.073967 43980.246094 107.049477 5486.992676 114.467827 5805.200195 117.824333 5845.762695 133.873642 5832.562012 148.034225 9280.330078 154.083496 14248.216797 165.136047 22318.933594 186.918304 6576.594727 194.115662 27912.818359 211.141449 2062035.0 211.183136 12684.760742 END IONS BEGIN IONS TITLE=CCMSLIB00016354401 PEPMASS=317.218 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C14H28N4O4/c1-9(2)8-11(13(21)22)18-10(12(19)20)6-5-7-17-14(15-3)16-4/h9-11,18H,5-8H2,1-4H3,(H,19,20)(H,21,22)(H2,15,16,17)/t10-,11?/m0/s1 INCHIAUX=FZFXFIBNIGDQMU-VUWPPUDQSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354401 SCANS=11374 50.30954 34491.914062 56.320381 39698.292969 62.688171 36101.976562 67.691223 33573.34375 68.184036 37324.074219 70.065887 281603.125 71.06102 56744.230469 71.68988 36803.898438 72.0812 79753.367188 79.303581 58874.15625 79.679581 39511.207031 79.978661 38210.304688 87.079697 59013.476562 88.082474 67681.65625 88.087471 982086.125 89.55143 42476.46875 91.17424 39699.84375 92.551949 185720.140625 113.071457 246658.90625 114.102386 94514.484375 115.110939 330775.8125 115.118011 61824.230469 116.070831 184224.65625 128.070541 100417.335938 136.743607 43147.886719 140.143188 801605.5 141.102219 103868.320312 142.133377 54115.839844 142.767395 43991.875 147.10083 57909.816406 158.092972 74098.445312 158.128616 3902448.0 159.14888 54361.601562 159.159561 260853.765625 182.164886 178434.8125 183.148941 702577.6875 184.133041 4200598.5 186.123734 114544.273438 186.148483 478409.875 202.142532 468275.25 203.135635 41675.863281 203.15004 2292721.5 203.169464 85653.023438 221.125977 47225.957031 226.154922 123337.953125 227.138 334633.6875 227.222565 104960.523438 228.170135 123569.34375 229.154556 176028.34375 230.138443 1926243.875 244.165115 87609.765625 246.581223 49405.339844 247.166534 52429.984375 272.15976 581623.9375 273.227356 121675.875 317.217834 14702199.0 317.293488 68687.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016354402 PEPMASS=339.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(CC(C)C)C(=O)O)C(=O)O)NC INCHI=InChI=1S/C14H28N4O4/c1-9(2)8-11(13(21)22)18-10(12(19)20)6-5-7-17-14(15-3)16-4/h9-11,18H,5-8H2,1-4H3,(H,19,20)(H,21,22)(H2,15,16,17)/t10-,11?/m0/s1 INCHIAUX=FZFXFIBNIGDQMU-VUWPPUDQSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354402 SCANS=11375 50.673248 5443.412109 53.425621 7580.091797 54.547779 6359.293457 63.25293 7366.126953 70.065681 21910.636719 88.087509 18137.789062 92.550583 33417.148438 93.042671 20860.820312 110.068787 24836.599609 135.052795 23822.109375 136.03653 20277.724609 136.084396 13723.831055 137.06839 179172.6875 138.052444 145837.203125 140.118011 224860.03125 142.133926 26583.541016 154.083481 71727.21875 158.128616 34354.859375 162.100281 39748.195312 163.047653 16545.824219 165.064362 9248.483398 179.151123 10582.975586 180.074219 214614.390625 180.110535 16975.689453 181.14209 24678.75 190.094849 47602.945312 200.065292 20462.974609 204.147095 23583.761719 205.130692 26046.759766 206.092117 13372.136719 206.115005 97107.09375 207.098206 42335.425781 207.121155 315276.84375 207.140594 17484.115234 207.878769 8283.290039 208.105484 163322.828125 208.12706 13399.583984 219.078979 10613.451172 222.156708 16165.452148 223.141861 8909.536133 225.109085 19485.044922 225.131821 501023.15625 225.154785 15582.429688 240.909546 9877.576172 248.135742 22241.787109 249.204346 148509.421875 250.151672 12222.430664 250.189163 23950.865234 251.136078 580926.0625 252.099701 6991.433105 252.120132 321898.90625 262.652191 8499.663086 269.14801 15813.802734 275.182922 59187.699219 276.131622 262940.65625 276.162567 12668.837891 277.200043 14280.163086 293.194336 194124.78125 294.141998 194624.046875 300.024109 43950.59375 311.61969 8257.230469 321.189178 824065.75 321.243835 12204.441406 322.172394 20132.945312 339.199707 1191592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354403 PEPMASS=317.218 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(CC(C)C)C(=O)O INCHI=InChI=1S/C14H28N4O4/c1-9(2)8-11(13(21)22)18(4)14(16-3)17-7-5-6-10(15)12(19)20/h9-11H,5-8,15H2,1-4H3,(H,16,17)(H,19,20)(H,21,22)/t10-,11?/m0/s1 INCHIAUX=QTUWTUPVGRYAHD-VUWPPUDQSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1498 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354403 SCANS=11376 50.30954 34491.914062 56.320381 39698.292969 62.688171 36101.976562 67.691223 33573.34375 68.184036 37324.074219 70.065887 281603.125 71.06102 56744.230469 71.68988 36803.898438 72.0812 79753.367188 79.303581 58874.15625 79.679581 39511.207031 79.978661 38210.304688 87.079697 59013.476562 88.082474 67681.65625 88.087471 982086.125 89.55143 42476.46875 91.17424 39699.84375 92.551949 185720.140625 113.071457 246658.90625 114.102386 94514.484375 115.110939 330775.8125 115.118011 61824.230469 116.070831 184224.65625 128.070541 100417.335938 136.743607 43147.886719 140.143188 801605.5 141.102219 103868.320312 142.133377 54115.839844 142.767395 43991.875 147.10083 57909.816406 158.092972 74098.445312 158.128616 3902448.0 159.14888 54361.601562 159.159561 260853.765625 182.164886 178434.8125 183.148941 702577.6875 184.133041 4200598.5 186.123734 114544.273438 186.148483 478409.875 202.142532 468275.25 203.135635 41675.863281 203.15004 2292721.5 203.169464 85653.023438 221.125977 47225.957031 226.154922 123337.953125 227.138 334633.6875 227.222565 104960.523438 228.170135 123569.34375 229.154556 176028.34375 230.138443 1926243.875 244.165115 87609.765625 246.581223 49405.339844 247.166534 52429.984375 272.15976 581623.9375 273.227356 121675.875 317.217834 14702199.0 317.293488 68687.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016354404 PEPMASS=339.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(CC(C)C)C(=O)O INCHI=InChI=1S/C14H28N4O4/c1-9(2)8-11(13(21)22)18(4)14(16-3)17-7-5-6-10(15)12(19)20/h9-11H,5-8,15H2,1-4H3,(H,16,17)(H,19,20)(H,21,22)/t10-,11?/m0/s1 INCHIAUX=QTUWTUPVGRYAHD-VUWPPUDQSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354404 SCANS=11377 50.673248 5443.412109 53.425621 7580.091797 54.547779 6359.293457 63.25293 7366.126953 70.065681 21910.636719 88.087509 18137.789062 92.550583 33417.148438 93.042671 20860.820312 110.068787 24836.599609 135.052795 23822.109375 136.03653 20277.724609 136.084396 13723.831055 137.06839 179172.6875 138.052444 145837.203125 140.118011 224860.03125 142.133926 26583.541016 154.083481 71727.21875 158.128616 34354.859375 162.100281 39748.195312 163.047653 16545.824219 165.064362 9248.483398 179.151123 10582.975586 180.074219 214614.390625 180.110535 16975.689453 181.14209 24678.75 190.094849 47602.945312 200.065292 20462.974609 204.147095 23583.761719 205.130692 26046.759766 206.092117 13372.136719 206.115005 97107.09375 207.098206 42335.425781 207.121155 315276.84375 207.140594 17484.115234 207.878769 8283.290039 208.105484 163322.828125 208.12706 13399.583984 219.078979 10613.451172 222.156708 16165.452148 223.141861 8909.536133 225.109085 19485.044922 225.131821 501023.15625 225.154785 15582.429688 240.909546 9877.576172 248.135742 22241.787109 249.204346 148509.421875 250.151672 12222.430664 250.189163 23950.865234 251.136078 580926.0625 252.099701 6991.433105 252.120132 321898.90625 262.652191 8499.663086 269.14801 15813.802734 275.182922 59187.699219 276.131622 262940.65625 276.162567 12668.837891 277.200043 14280.163086 293.194336 194124.78125 294.141998 194624.046875 300.024109 43950.59375 311.61969 8257.230469 321.189178 824065.75 321.243835 12204.441406 322.172394 20132.945312 339.199707 1191592.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354405 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7S/c1-7(2)5-9(13(20)21)15-8(12(18)19)3-4-11(17)16-10(6-24)14(22)23/h7-10,15,24H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t8-,9?,10-/m0/s1 INCHIAUX=JVTQSFYVDFNAAV-SMILAEQMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354405 SCANS=11378 55.745461 13955.623047 59.255581 14054.397461 69.070587 36791.042969 76.022293 26107.914062 84.045067 144761.828125 85.029121 27323.980469 86.060677 160755.765625 86.096893 51695.128906 86.990402 39424.300781 91.481392 16671.998047 92.548958 20442.9375 92.55397 20663.585938 96.044983 20340.601562 105.000664 69597.242188 112.075783 24818.769531 114.055183 426098.71875 122.027023 223530.71875 124.111847 32670.65625 129.419083 17377.1875 130.04039 34311.648438 130.049896 709915.0 132.101746 206360.765625 142.032822 418296.40625 142.049774 1581494.0 142.058945 19096.052734 152.106888 453102.15625 152.116409 11173.823242 154.119965 17879.058594 154.700516 18351.501953 156.065338 163618.5625 160.060394 19158.039062 170.026962 27294.425781 170.117004 231876.828125 188.037415 1090934.25 190.053726 35158.78125 198.11232 4240141.5 206.047729 18569.027344 216.033066 112914.140625 216.122025 86558.273438 226.107986 49315.652344 234.042725 2131818.5 244.117722 178779.125 273.126434 105653.742188 289.932373 17585.771484 293.833466 20857.707031 301.121887 35715.652344 319.093201 45044.824219 319.131714 1606175.75 319.170502 40016.144531 347.126465 32294.925781 365.137207 1646555.25 365.184601 32091.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016354406 PEPMASS=387.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H24N2O7S/c1-7(2)5-9(13(20)21)15-8(12(18)19)3-4-11(17)16-10(6-24)14(22)23/h7-10,15,24H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)/t8-,9?,10-/m0/s1 INCHIAUX=JVTQSFYVDFNAAV-SMILAEQMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354406 SCANS=11379 50.698971 1944.738281 52.203781 1914.300659 62.585979 2092.316162 92.551491 4264.174316 108.04248 2389.58374 144.009033 13639.421875 152.031723 22622.716797 154.122375 6640.302734 176.104584 6781.739258 210.019302 3450.599609 220.094635 6451.830078 234.076904 2321.233398 236.99823 3152.212646 238.104523 5278.387695 255.04097 10460.785156 256.024506 14274.648438 266.099548 92782.4375 273.051208 46667.34375 284.109619 12760.898438 297.122894 3799.536621 341.113251 4542.814453 369.110046 3953.725342 387.067841 4894.35791 387.119049 225343.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016354407 PEPMASS=294.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 INCHIAUX=DMBPINKXIVDAGJ-DSNCZLQVSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354407 SCANS=11380 69.034264 6673.995605 71.086327 8528.893555 84.044861 22056.753906 85.029007 23916.712891 86.096977 138829.625 88.039871 6588.004395 90.977119 24371.607422 92.549637 15305.336914 96.045013 8171.85498 97.0289 40654.164062 99.044487 31845.621094 99.049828 5700.766113 101.023598 27326.419922 102.055481 7721.980957 104.285141 5615.54834 112.112221 23820.119141 114.055099 9844.512695 117.054993 36511.324219 118.05011 14061.018555 118.947304 5808.440918 121.461357 5957.185547 122.095284 7470.936035 124.111908 6980.064941 126.055397 6933.76709 127.039047 55029.621094 128.107132 41926.152344 130.049805 23710.833984 132.101654 75813.6875 138.054657 8067.1875 140.096909 11881.996094 140.106812 125073.234375 143.057831 19048.617188 144.065598 13565.256836 145.0495 7287.76416 146.117401 8710.154297 152.107056 46357.164062 156.065002 34090.15625 158.117432 173853.34375 158.963989 24269.287109 161.067963 14283.904297 164.107025 23232.160156 166.122482 19553.980469 170.116898 11003.134766 174.075165 8921.912109 174.112289 80439.132812 182.117737 20153.220703 184.060822 9139.057617 184.132324 19610.90625 186.112289 161475.515625 194.117706 55361.714844 198.112228 47534.667969 200.127625 7442.327637 202.070648 24656.203125 202.144226 14299.779297 210.11232 247622.484375 210.13269 9738.286133 212.127838 375372.96875 220.081543 13484.988281 230.138504 736921.9375 240.122498 91261.96875 248.149414 46714.550781 258.13324 777152.0 276.14389 1232508.125 294.15448 73577.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016354408 PEPMASS=294.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 INCHIAUX=DMBPINKXIVDAGJ-DSNCZLQVSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354408 SCANS=11381 55.617561 1636.248291 83.901581 1813.65918 86.097023 12584.949219 92.001251 2078.685303 92.552673 2965.890869 97.02887 3245.61084 97.434753 2035.904907 99.044167 2138.814941 101.023453 2274.27002 112.112358 3206.560059 112.906952 1895.750122 117.054657 2591.343994 127.0392 3764.603271 128.106949 4295.92334 132.101776 5155.601074 136.061707 35683.351562 140.106705 7161.793945 144.065353 3048.645996 152.1064 2384.145264 156.065887 3766.063721 156.226288 2224.64624 156.949814 1974.114868 158.117386 21536.146484 174.112839 4067.7771 177.049667 9123.420898 186.112289 13177.740234 194.116852 3119.433838 194.164871 3387.018799 210.112259 16018.401367 212.127914 25456.865234 230.138474 47096.203125 240.123291 7400.737793 248.148804 2209.137207 258.112457 1610.370361 258.133148 75385.390625 271.049652 2970.811279 276.064117 14086.28418 276.14386 75118.382812 284.645111 2356.655273 294.073608 5596.212402 294.100067 6996.557129 294.159698 8377.993164 294.199921 9715.642578 294.3172 2776.502686 END IONS BEGIN IONS TITLE=CCMSLIB00016354409 PEPMASS=316.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C12H23NO7/c1-6(2)3-7(12(19)20)13-8(4-14)10(17)11(18)9(16)5-15/h4,6-11,13,15-18H,3,5H2,1-2H3,(H,19,20)/t7?,8-,9+,10+,11+/m0/s1 INCHIAUX=DMBPINKXIVDAGJ-DSNCZLQVSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354409 SCANS=11382 62.979721 8034.107422 62.982552 113784.859375 73.032593 5470.476074 74.319618 5251.972168 88.53968 5798.150879 89.632271 5803.585449 90.077972 5565.455078 92.550774 22039.230469 113.021027 33520.894531 143.020081 15855.914062 143.031403 295884.0625 143.040543 4266.802734 152.104446 7636.076172 154.083527 10047.567383 164.104477 44042.867188 180.006287 618578.8125 196.094254 1235203.375 201.061584 11111.370117 201.970184 11964.05957 201.988174 166730.140625 202.068283 20057.259766 220.093994 14544.490234 226.104736 113419.78125 236.125214 37536.648438 248.028198 13561.385742 254.135635 27187.808594 269.975525 46854.546875 270.003845 11195.600586 272.146332 21451.464844 298.125061 49566.183594 307.165527 6874.114746 316.136169 1356604.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354410 PEPMASS=422.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H27N3O8S/c1-8(2)5-10(16(26)27)18-9(15(24)25)3-4-12(20)19-11(7-28)14(23)17-6-13(21)22/h8-11,18,28H,3-7H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)(H,24,25)(H,26,27) INCHIAUX=TWHCBIRJBGPMCJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2117 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354410 SCANS=11383 53.664219 1944.132324 59.578201 1938.232788 59.918461 2054.509521 63.49321 2004.95874 64.334007 2426.244385 67.613281 2103.604004 76.022202 13165.614258 81.552116 2209.038086 84.044891 2935.219238 92.551392 4468.716797 98.943153 2348.744141 102.526688 2822.996582 105.314758 3225.272949 108.836433 2247.480469 109.579193 2451.622803 114.054466 5619.202637 116.016548 7200.464844 130.049988 12127.734375 132.1017 4096.304688 142.032471 28689.345703 142.049805 39527.148438 144.011551 4789.535645 156.065445 6718.040527 162.021729 30503.757812 170.02713 20844.863281 179.048172 44472.007812 198.093613 4056.814453 198.112289 111208.320312 199.054504 5431.212891 227.048386 3759.446533 244.118271 10605.790039 245.058975 26789.839844 268.110504 2872.808594 273.053345 4842.553223 291.063202 20997.539062 301.121216 6094.774414 302.042206 2640.320557 347.125641 21404.378906 359.200897 2768.727539 376.153625 13653.036133 422.159241 20796.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016354411 PEPMASS=422.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H27N3O8S/c1-8(2)5-10(16(26)27)18-9(15(24)25)3-4-12(20)19-11(7-28)14(23)17-6-13(21)22/h8-11,18,28H,3-7H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)(H,24,25)(H,26,27) INCHIAUX=TWHCBIRJBGPMCJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354411 SCANS=11384 50.544159 3796.71167 57.64193 3867.060303 58.995831 7746.254395 68.14991 3929.094482 76.018181 5503.964844 76.02224 87368.820312 76.03981 4304.57959 80.049973 5129.641113 84.044853 30133.765625 86.060333 5963.673828 86.09684 7876.955566 92.549362 5188.756348 92.65181 3858.202393 96.608833 4510.729492 108.479477 4139.907715 112.112259 7167.158691 114.037804 8218.007812 114.055206 86423.515625 116.01664 71383.671875 124.111549 6391.898926 130.049911 124384.726562 132.101852 34641.855469 136.892593 3644.046875 142.031952 371377.5 142.049728 329394.0 144.011459 61501.214844 152.107071 15286.24707 152.184082 4092.834229 156.065659 32284.636719 162.021774 256877.125 170.02681 229845.796875 170.041473 9475.025391 170.117081 34472.480469 171.075073 4281.077148 172.042465 8095.188965 179.048233 308921.625 183.97084 4403.214355 188.037781 24294.033203 188.051956 4494.107422 198.11232 874404.75 199.053345 67018.507812 216.033096 8111.410156 216.122055 30464.179688 225.123322 5218.448242 226.1073 35840.144531 227.048111 48082.757812 227.38118 4484.528809 244.09166 6845.190918 244.117615 153884.40625 245.058685 360503.0 245.095901 5764.805664 247.110428 7952.660645 255.113678 6257.839844 273.053802 38071.160156 273.126617 15434.947266 291.038055 3695.718506 291.063873 246022.5625 291.097321 7285.182129 301.120789 46653.777344 319.13269 7508.776367 347.126465 143118.078125 358.142242 11737.003906 376.104401 5981.632324 376.153107 166849.046875 404.147766 6904.620117 422.158447 261897.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016354412 PEPMASS=444.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H27N3O8S/c1-8(2)5-10(16(26)27)18-9(15(24)25)3-4-12(20)19-11(7-28)14(23)17-6-13(21)22/h8-11,18,28H,3-7H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)(H,24,25)(H,26,27) INCHIAUX=TWHCBIRJBGPMCJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354412 SCANS=11385 51.703419 1833.940674 52.524361 1784.069824 54.322769 2275.684082 59.073479 2005.643066 60.299911 2100.962646 64.409363 2232.404785 82.585777 2327.429932 125.77018 2240.805176 133.268967 2416.021484 152.031982 3044.585205 154.75737 2928.070068 170.507706 2639.911865 201.029984 33782.867188 205.057571 4427.618164 237.028458 3269.384277 239.650803 2911.822021 251.063858 3840.774414 255.040039 4503.679688 256.024048 5922.604004 266.09903 21360.863281 267.039368 2891.85083 279.060577 3169.494385 285.051056 34854.308594 301.843842 2844.801025 302.148254 3051.437012 312.062378 11744.283203 313.04599 32878.976562 330.03241 4452.199707 330.072296 104173.015625 354.146301 14743.182617 354.184235 2318.635986 385.66748 2606.534668 387.118927 4581.027832 426.129913 4409.900879 442.024567 3107.051758 444.14035 231709.25 459.064728 2615.62207 END IONS BEGIN IONS TITLE=CCMSLIB00016354413 PEPMASS=444.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H27N3O8S/c1-8(2)5-10(16(26)27)18-9(15(24)25)3-4-12(20)19-11(7-28)14(23)17-6-13(21)22/h8-11,18,28H,3-7H2,1-2H3,(H,17,23)(H,19,20)(H,21,22)(H,24,25)(H,26,27) INCHIAUX=TWHCBIRJBGPMCJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2210 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354413 SCANS=11386 62.391281 2123.077637 86.054657 2415.107422 92.551193 3234.92334 93.0569 2501.052734 111.032387 2746.20752 177.050583 4592.774902 201.030289 21781.826172 224.218033 2930.328857 237.032059 3130.374756 256.022583 3617.128418 266.099335 15908.786133 267.042328 3256.575195 285.051239 13168.259766 295.920105 2699.634277 312.064209 6376.706055 313.045685 19007.107422 330.072418 72725.6875 354.14447 14998.762695 387.122131 4260.822754 444.140594 181153.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016354414 PEPMASS=250.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-6(2)5-8(10(14)15)11-7(3-4-16)9(12)13/h6-8,11,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8?/m0/s1 INCHIAUX=CAYDQHQNWGZMCR-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354414 SCANS=11387 56.050259 14064.75293 61.01149 34706.964844 69.070602 37816.875 73.011452 34757.109375 75.026947 70964.453125 81.070374 9107.616211 86.096947 177482.4375 87.295341 6510.285645 88.039742 41779.195312 90.037697 79932.90625 92.551949 17631.669922 100.039597 15753.610352 102.037491 107514.71875 102.055183 21059.375 112.112549 14171.060547 114.055191 7863.040527 115.058022 44878.363281 116.053383 7596.220215 117.073387 90385.132812 118.032379 9467.664062 119.072029 8381.760742 124.112083 17434.742188 130.899506 5805.756836 131.016312 9466.233398 132.101852 48478.238281 134.026703 23234.416016 136.04306 13036.642578 141.073074 85494.148438 144.102203 8955.391602 148.042404 141740.546875 158.099625 1185269.25 159.120407 20290.322266 170.117493 100165.59375 173.063278 8372.05957 176.109604 15730.675781 186.094589 213862.453125 187.078354 76040.96875 190.089767 8231.220703 204.06572 27657.375 204.105087 4591700.5 204.135513 23244.830078 204.144913 33273.324219 211.141281 78145.265625 232.099365 18087.564453 247.138321 6812.675781 250.110336 889905.25 250.164352 39116.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016354415 PEPMASS=250.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-6(2)5-8(10(14)15)11-7(3-4-16)9(12)13/h6-8,11,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8?/m0/s1 INCHIAUX=CAYDQHQNWGZMCR-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354415 SCANS=11388 52.255718 5607.480957 52.405109 6240.42334 56.050308 19251.085938 61.011509 41648.335938 62.72929 6394.425781 69.070587 45737.378906 69.50264 7094.499023 73.011261 40667.601562 75.026917 67462.828125 86.09697 209326.734375 86.460457 7084.449707 88.039833 49907.851562 90.037666 97141.453125 92.552437 23151.966797 100.039513 16741.933594 102.030884 7751.25293 102.037483 117827.382812 102.055367 19814.375 104.781487 7114.631348 108.267838 7276.944336 112.112457 16393.205078 114.055389 8550.365234 114.07225 8716.982422 115.058151 37908.5 116.052963 16480.880859 117.07341 102367.789062 118.032349 11013.480469 119.016289 7716.427246 124.111923 34049.707031 132.101868 54606.738281 134.026703 31163.410156 136.042328 14428.570312 141.073074 102059.648438 148.030624 11299.612305 148.042419 206002.484375 158.099655 1609084.375 170.117432 124082.53125 176.110535 13577.626953 183.235519 6774.768066 185.347855 7138.013184 186.07756 11172.936523 186.094574 281823.5625 187.0784 125834.671875 204.05426 18752.517578 204.065079 38028.164062 204.105087 6136211.0 204.136063 30477.998047 204.14476 40320.324219 232.100266 19101.351562 241.087967 6649.121094 250.110352 971549.1875 250.137878 9705.985352 END IONS BEGIN IONS TITLE=CCMSLIB00016354416 PEPMASS=250.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-6(2)5-8(10(14)15)11-7(3-4-16)9(12)13/h6-8,11,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8?/m0/s1 INCHIAUX=CAYDQHQNWGZMCR-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354416 SCANS=11389 55.338829 4404.369141 58.432232 4528.500488 58.995041 27117.783203 61.010921 8442.03418 65.563911 5285.646973 69.069931 10017.669922 69.820793 4927.607422 73.010689 9275.774414 75.026337 5495.786133 79.786461 5067.030273 84.080803 8928.132812 86.096977 329148.78125 86.101837 16893.832031 86.1045 6969.441895 86.990463 77364.117188 88.021347 16446.367188 88.039062 12626.766602 90.037041 15901.599609 91.054703 140952.09375 92.550583 15111.607422 95.060089 22497.921875 101.042343 41170.058594 102.036659 19694.068359 102.055153 6090.373535 112.112228 5712.0625 114.036972 11356.308594 117.072739 14943.942383 119.016296 104181.859375 119.052071 18441.353516 119.590843 5228.958008 120.080704 11482.248047 124.111542 6560.155273 127.056778 17169.458984 131.036972 62041.203125 132.079361 6084.310059 132.101822 191008.9375 134.026306 23749.556641 141.072372 13679.280273 143.02684 7749.887695 143.037003 99766.671875 144.063995 8522.25293 144.073746 8484.950195 144.08403 124411.984375 144.101181 17550.761719 146.116867 16789.785156 148.042389 34610.992188 150.201416 5718.62793 158.048279 29241.755859 158.099594 199258.3125 158.114456 6892.536621 158.117661 5371.969727 162.093552 7047.315918 170.117035 17920.974609 172.180557 11676.066406 173.062805 49018.804688 176.108276 6158.342773 185.106445 16160.970703 186.094086 35015.808594 187.061234 12646.790039 187.078522 367251.03125 190.070084 37881.574219 190.089462 371823.59375 190.103302 6616.95752 194.080887 17888.908203 204.088135 97055.929688 204.105042 1754035.5 221.083969 10988.173828 232.169174 7359.371094 233.065018 5847.588379 250.11087 855266.6875 250.180817 18563.146484 250.216187 13502.381836 END IONS BEGIN IONS TITLE=CCMSLIB00016354417 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO4S/c1-6(2)5-8(10(14)15)11-7(3-4-16)9(12)13/h6-8,11,16H,3-5H2,1-2H3,(H,12,13)(H,14,15)/t7-,8?/m0/s1 INCHIAUX=CAYDQHQNWGZMCR-JAMMHHFISA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354417 SCANS=11390 55.42757 4486.671387 72.93438 4616.081543 92.551682 28894.292969 99.396439 5904.537598 122.8927 6086.843262 128.92157 5652.963867 130.010513 5911.393555 148.034088 14120.320312 151.703629 6625.79834 154.083405 12088.955078 156.008789 7359.387207 158.024612 36159.570312 161.454163 5324.104004 192.09993 21479.757812 226.086807 112061.515625 254.082123 46383.882812 272.092224 1918387.875 278.545166 6598.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016354418 PEPMASS=147.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NN)C(=O)O INCHI=InChI=1S/C6H14N2O2/c1-4(2)3-5(8-7)6(9)10/h4-5,8H,3,7H2,1-2H3,(H,9,10) INCHIAUX=KGMROVDTWHJSIM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354418 SCANS=11391 54.09301 1791.345947 57.070728 25403.212891 57.25145 1911.929199 58.053459 2705.105225 58.06604 2110.844238 59.061211 29650.203125 59.063869 2975.496582 63.69191 1692.420532 66.416382 1877.56665 67.054947 9847.161133 71.061333 3392.05957 74.024597 1915.908691 83.584061 1772.333496 84.081352 63385.3125 92.553337 2938.810059 100.112427 5724.580566 100.617447 2867.394531 101.077606 4933.335449 101.089668 11675.661133 101.093918 31311.490234 101.096649 28432.96875 101.107719 4420701.5 101.118103 9879.554688 101.121719 31541.091797 101.129539 6503.220703 101.133904 6872.221191 102.09137 4121.601074 147.112411 71330.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016354419 PEPMASS=337.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O6S/c1-7(2)5-10(13(20)21)15-9(12(18)19)3-4-22-6-8(14)11(16)17/h7-10,15H,3-6,14H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10?/m1/s1 INCHIAUX=YSQUGKIQCNKWSP-ZDGBYWQASA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354419 SCANS=11392 54.96365 1751.923218 73.642288 2230.472168 86.06501 2035.977173 88.022133 51474.988281 92.552544 5315.98877 109.956306 2011.800903 112.112419 4816.474121 132.101868 7292.862305 133.73526 2273.799561 134.012054 3248.641846 134.026947 209120.21875 156.101532 15121.40918 158.117676 7542.915039 170.092789 4762.182617 190.089371 3367.584473 196.531555 2195.903564 232.619843 2996.045654 236.095154 8664.336914 243.88504 2776.264893 248.400833 2216.304688 291.137207 6544.754883 337.1409 30597.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016354420 PEPMASS=337.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O6S/c1-7(2)5-10(13(20)21)15-9(12(18)19)3-4-22-6-8(14)11(16)17/h7-10,15H,3-6,14H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9+,10?/m1/s1 INCHIAUX=YSQUGKIQCNKWSP-ZDGBYWQASA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354420 SCANS=11393 64.846001 2083.887695 67.496681 1937.617065 73.337769 1848.458374 75.092552 1879.93042 82.576714 2563.047607 88.022163 14731.927734 92.552818 3026.770996 124.111763 7157.289062 134.026962 73189.390625 134.036682 4611.032715 149.380219 2135.207275 156.101044 5300.920898 156.226837 2146.516113 158.099197 3204.179688 170.117325 34601.492188 202.089493 50071.285156 247.146698 2453.566895 248.095016 29419.976562 291.136902 24354.238281 337.0961 6566.842285 337.141998 29075.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016354421 PEPMASS=337.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O6S/c1-7(2)5-9(12(18)19)15-10(13(20)21)6-22-4-3-8(14)11(16)17/h7-10,15H,3-6,14H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9?,10+/m0/s1 INCHIAUX=AIKLTZSJHDQQDF-DJBFQZMMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354421 SCANS=11394 54.96365 1751.923218 73.642288 2230.472168 86.06501 2035.977173 88.022133 51474.988281 92.552544 5315.98877 109.956306 2011.800903 112.112419 4816.474121 132.101868 7292.862305 133.73526 2273.799561 134.012054 3248.641846 134.026947 209120.21875 156.101532 15121.40918 158.117676 7542.915039 170.092789 4762.182617 190.089371 3367.584473 196.531555 2195.903564 232.619843 2996.045654 236.095154 8664.336914 243.88504 2776.264893 248.400833 2216.304688 291.137207 6544.754883 337.1409 30597.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016354422 PEPMASS=337.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@H](CSCC[C@H](N)C(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O6S/c1-7(2)5-9(12(18)19)15-10(13(20)21)6-22-4-3-8(14)11(16)17/h7-10,15H,3-6,14H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)/t8-,9?,10+/m0/s1 INCHIAUX=AIKLTZSJHDQQDF-DJBFQZMMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354422 SCANS=11395 64.846001 2083.887695 67.496681 1937.617065 73.337769 1848.458374 75.092552 1879.93042 82.576714 2563.047607 88.022163 14731.927734 92.552818 3026.770996 124.111763 7157.289062 134.026962 73189.390625 134.036682 4611.032715 149.380219 2135.207275 156.101044 5300.920898 156.226837 2146.516113 158.099197 3204.179688 170.117325 34601.492188 202.089493 50071.285156 247.146698 2453.566895 248.095016 29419.976562 291.136902 24354.238281 337.0961 6566.842285 337.141998 29075.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016354423 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H21N3O2/c1-9(2)6-11(12(16)17)15(3)5-4-10-7-13-8-14-10/h7-9,11H,4-6H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=KRWGGCGJEAYYNZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354423 SCANS=11396 55.06506 2524.125 92.551849 23858.388672 97.0765 52996.796875 109.076279 251772.34375 109.081978 3926.302979 109.084167 4928.414062 126.102509 28323.291016 138.102554 17895.666016 148.807632 3491.549561 175.074265 3255.894043 180.148697 3399.935547 194.165009 1503548.625 194.202347 11450.506836 240.170227 823820.625 240.220856 5607.602539 256.462372 3188.905518 END IONS BEGIN IONS TITLE=CCMSLIB00016354424 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H21N3O2/c1-9(2)6-11(12(16)17)15(3)5-4-10-7-13-8-14-10/h7-9,11H,4-6H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=KRWGGCGJEAYYNZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354424 SCANS=11397 50.764629 9378.90332 60.041389 9417.931641 83.392517 10230.568359 88.039757 25313.0 92.552696 40376.101562 96.068817 13967.78125 97.076439 272489.09375 109.076286 1148856.375 109.082199 22538.716797 110.23661 10650.757812 110.247772 13784.351562 126.102814 117002.632812 138.102615 56398.691406 158.377945 11218.397461 177.049576 373926.0 177.064651 15751.03418 192.275406 11794.204102 192.436676 12999.912109 194.165024 6647362.0 194.211655 18092.800781 222.15947 18912.777344 240.170227 3682563.0 240.220337 24939.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016354425 PEPMASS=240.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H21N3O2/c1-9(2)6-11(12(16)17)15(3)5-4-10-7-13-8-14-10/h7-9,11H,4-6H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=KRWGGCGJEAYYNZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1472 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354425 SCANS=11398 52.850342 14409.064453 68.050163 17152.271484 68.853851 15948.350586 70.191116 12023.859375 81.173477 14062.55957 88.039963 25360.035156 92.549454 19807.439453 92.554451 25461.617188 96.068787 22599.824219 97.076363 285323.1875 101.1866 17535.835938 109.068497 32232.095703 109.076271 1213931.375 112.190147 20269.865234 124.881218 16620.376953 126.102402 149950.671875 138.102173 39886.847656 155.982544 17494.318359 162.406586 17587.09375 172.974823 16512.693359 178.178925 16453.242188 194.12854 41517.8125 194.165009 6650746.0 206.59642 15583.407227 221.098236 17815.505859 228.175446 15824.97168 240.170166 3596933.0 255.886902 16744.287109 END IONS BEGIN IONS TITLE=CCMSLIB00016354426 PEPMASS=262.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(C(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C12H21N3O2/c1-9(2)6-11(12(16)17)15(3)5-4-10-7-13-8-14-10/h7-9,11H,4-6H2,1-3H3,(H,13,14)(H,16,17) INCHIAUX=KRWGGCGJEAYYNZ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354426 SCANS=11399 59.958721 3010.609863 71.982697 16249.514648 85.019173 19107.226562 89.335373 4061.061035 90.977158 33539.960938 92.553146 12642.060547 133.512939 3608.400146 148.084351 816004.4375 158.964325 5522.451172 166.08429 8790.65625 170.173187 9166.145508 184.91391 4341.366699 194.165146 19443.441406 207.956848 10515.021484 216.146927 92106.875 216.179062 6694.791016 234.157761 7590.966797 244.141418 16160.09668 262.152191 1761351.25 262.209198 11464.15918 262.226349 6112.043457 262.558716 4488.231445 268.953156 3917.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016354427 PEPMASS=284.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O4/c1-8(2)4-10(12(17)18)15-11(13(19)20)5-9-6-14-7-16(9)3/h6-8,10-11,15H,4-5H2,1-3H3,(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=WYDSCIHDKUZKCW-DTIOYNMSSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354427 SCANS=11400 53.244141 78151.085938 59.06694 64135.132812 69.103172 72186.03125 71.039413 75368.179688 82.298912 75241.671875 83.061142 125696.0625 88.039932 207266.921875 88.293938 90370.460938 92.549561 211029.90625 92.555008 158246.5625 95.061028 312257.59375 96.068642 7505854.0 96.07328 148189.546875 97.076462 4571564.5 97.081413 55696.070312 109.06871 98032.171875 109.076317 3941931.25 109.084106 87331.015625 110.071564 1844081.5 120.962761 87748.78125 124.08699 17701248.0 125.070999 1123599.875 125.079369 130019.09375 125.080856 148914.46875 125.094818 10089800.0 125.102074 145992.328125 126.102661 2162584.25 132.029419 670021.875 141.065765 198830.015625 148.022461 178374.671875 148.034348 4991494.5 153.065659 2620782.5 153.078079 139519.59375 155.081604 90370.414062 169.08429 810596.875 170.09227 1777767.25 173.921967 80599.203125 178.177155 80415.984375 191.749298 90023.960938 194.164993 1444452.25 222.15976 947197.75 223.143036 147969.828125 238.154663 410715.65625 240.170181 2662896.25 240.194458 97707.625 269.655945 89123.015625 284.160065 50587948.0 284.225616 328082.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354428 PEPMASS=284.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O4/c1-8(2)4-10(12(17)18)15-11(13(19)20)5-9-6-14-7-16(9)3/h6-8,10-11,15H,4-5H2,1-3H3,(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=WYDSCIHDKUZKCW-DTIOYNMSSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354428 SCANS=11401 53.58297 14383.356445 66.295403 14401.681641 71.039436 21434.351562 75.976357 15994.119141 84.429459 15813.342773 88.039757 39343.808594 92.551292 27201.441406 95.060852 36186.710938 96.062363 39243.398438 96.068626 961856.25 96.07354 20892.681641 97.07019 31738.970703 97.076462 619866.6875 109.068764 18821.896484 109.076286 550901.8125 109.087929 17478.289062 110.071571 260656.859375 124.08699 2626773.75 125.071136 178407.453125 125.094818 1262361.875 125.108292 24194.5625 126.102577 312508.5625 132.029053 90375.054688 141.065598 48030.527344 144.102036 19617.783203 153.065735 383566.28125 155.080856 24212.625 169.084152 136733.90625 170.092239 268721.8125 194.1651 169101.34375 222.159531 113230.960938 223.143692 30876.580078 238.154953 65245.6875 240.170151 335405.625 284.160065 7217437.0 284.223602 40220.167969 END IONS BEGIN IONS TITLE=CCMSLIB00016354429 PEPMASS=306.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C13H21N3O4/c1-8(2)4-10(12(17)18)15-11(13(19)20)5-9-6-14-7-16(9)3/h6-8,10-11,15H,4-5H2,1-3H3,(H,17,18)(H,19,20)/t10?,11-/m0/s1 INCHIAUX=WYDSCIHDKUZKCW-DTIOYNMSSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354429 SCANS=11402 51.027882 24217.791016 54.775791 27506.572266 59.34552 25493.361328 67.662788 26920.777344 69.235809 29605.994141 69.980789 28930.595703 71.149643 31184.339844 76.534737 31700.792969 86.136581 30343.802734 89.386574 36888.175781 92.549881 110999.25 92.555809 70670.695312 97.076202 42034.394531 110.021843 31799.240234 110.094131 63964.980469 119.05809 102775.03125 122.093887 85932.226562 131.056976 32721.216797 140.103882 37900.054688 146.068848 34916.699219 147.052811 100937.601562 148.0728 262973.375 148.083694 63569.152344 153.066437 30652.035156 154.083511 118316.148438 166.083847 642195.375 175.032684 52468.652344 175.047592 917917.375 192.056122 37992.628906 192.074097 2222468.0 192.092163 68976.601562 204.098755 41454.925781 210.073334 2974353.25 216.146301 94799.726562 244.141373 30771.283203 259.904907 39822.542969 260.13446 156635.5 306.141815 5972031.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354430 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-7(2)6-8(9(11)12)10-4-5-13-3/h7-8,10H,4-6H2,1-3H3,(H,11,12) INCHIAUX=FGJRSXLKTKNLPR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354430 SCANS=11403 50.849541 31956.648438 52.070301 31554.150391 56.464909 33944.84375 64.578087 48586.929688 64.717873 30965.841797 75.007339 41381.417969 75.027 12887453.0 75.035759 82370.148438 90.037628 120255.320312 91.134567 39582.128906 92.552437 283947.84375 114.680656 34588.945312 136.042831 62966.132812 153.229309 36627.75 160.115509 121980.945312 206.120499 606847.4375 206.155075 38095.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016354431 PEPMASS=206.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C9H19NO2S/c1-7(2)6-8(9(11)12)10-4-5-13-3/h7-8,10H,4-6H2,1-3H3,(H,11,12) INCHIAUX=FGJRSXLKTKNLPR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354431 SCANS=11404 59.97036 160326.25 67.425827 154264.140625 73.808197 147212.96875 75.027 79431216.0 75.0383 255919.265625 84.273643 211464.625 85.101593 190589.203125 92.553757 215292.3125 112.145157 193217.09375 120.656616 184954.265625 122.027153 567398.875 160.115906 693449.8125 206.120697 2550737.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354432 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-9(2)8-11(12(16)17)14-7-5-4-6-13-10(3)15/h9,11,14H,4-8H2,1-3H3,(H,13,15)(H,16,17) INCHIAUX=IKMLJXHNDSFZKR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354432 SCANS=11405 56.4062 5977.813965 71.782204 6887.765137 72.045082 72605.453125 72.081497 158995.984375 73.742111 6654.878418 84.081177 7092.417969 85.076599 110281.609375 86.096916 18137.876953 92.523643 7424.243164 92.551559 27129.136719 98.096626 14577.888672 100.112442 21655.349609 101.886864 6950.216797 113.034363 6980.357422 114.091583 1281340.375 120.719818 7326.376953 126.127876 10300.637695 132.102386 9442.987305 132.921875 8386.085938 136.180069 6898.182617 140.14328 315150.90625 140.154495 11005.59375 143.15419 12587.086914 158.117233 23363.029297 172.133194 52209.304688 184.169479 19583.867188 186.148743 114657.195312 189.159653 156188.34375 199.180298 3789697.75 199.218384 29159.800781 199.229706 9919.963867 227.212479 15226.125 227.602081 8232.97168 228.19548 24536.40625 230.80336 7475.227539 245.14502 20041.107422 245.185532 1998134.0 245.225662 32959.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016354433 PEPMASS=267.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-9(2)8-11(12(16)17)14-7-5-4-6-13-10(3)15/h9,11,14H,4-8H2,1-3H3,(H,13,15)(H,16,17) INCHIAUX=IKMLJXHNDSFZKR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354433 SCANS=11406 79.980728 1848.312378 86.060471 5475.712891 88.428398 2011.27002 92.549202 4437.252441 92.55471 4257.49707 106.002663 2294.253906 107.99408 15957.639648 108.759743 2128.790771 112.075951 2402.986328 124.811317 1958.325195 131.117889 4253.474121 136.061554 6297.988281 144.047729 6834.636719 144.083878 3257.859131 146.063263 11324.314453 153.099686 365021.40625 172.043274 4236.681152 190.053101 53100.035156 190.089188 15731.707031 199.161301 4542.07373 221.162354 11931.703125 240.769974 2132.914307 249.157242 6861.987305 267.084778 17590.595703 267.120178 7876.97998 267.167572 340372.65625 267.243103 3319.486816 END IONS BEGIN IONS TITLE=CCMSLIB00016354434 PEPMASS=190.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-7(2)6-8(9(12)13)10-4-3-5-11/h7-8,10-11H,3-6H2,1-2H3,(H,12,13) INCHIAUX=QNYXRGJKVAFMAU-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354434 SCANS=11407 50.193359 1838.127441 54.991829 1758.077026 59.06126 20702.894531 59.98687 1856.535645 70.065804 2938.874023 72.402809 2192.192139 84.468628 2217.030273 86.096764 3587.522949 88.03968 6133.224609 92.549049 9694.56543 92.555344 5067.641602 98.096603 2326.634521 98.52079 2094.962646 100.11248 33212.039062 102.110977 2751.421143 102.950737 2128.308105 104.215553 2832.094238 114.091698 8880.44043 115.095154 12404.585938 115.327118 2220.126465 116.350037 2204.049072 119.016312 2366.783936 126.127777 33825.804688 129.803986 2621.07373 130.085617 3575.378418 143.154388 4028.481689 144.080856 79841.210938 144.100876 4086.640381 144.114609 8823.585938 144.138275 1339938.375 144.157288 46448.164062 145.030884 2360.09668 158.096252 3962.355957 159.047104 2562.672119 159.112808 2813.398926 162.054276 3589.956055 172.133255 14670.553711 190.08905 12188.095703 190.143829 627959.4375 190.162292 52803.816406 190.180252 8938.907227 END IONS BEGIN IONS TITLE=CCMSLIB00016354435 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-7(2)6-8(9(12)13)10-4-3-5-11/h7-8,10-11H,3-6H2,1-2H3,(H,12,13) INCHIAUX=QNYXRGJKVAFMAU-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354435 SCANS=11408 52.660728 79127.164062 53.159672 76695.164062 54.48064 77371.835938 58.065811 172531.640625 58.789871 96212.25 70.065987 126865.703125 86.097008 162912.03125 88.039757 370162.65625 92.549454 355010.875 100.112503 1627467.625 120.72731 110450.679688 126.127769 1104725.875 132.820724 117314.070312 134.027054 394906.65625 144.084442 347172.65625 144.114655 447464.75 144.138199 62059096.0 144.161713 480464.84375 149.889267 128418.039062 172.132996 682698.5 183.527023 132503.34375 190.088364 231390.328125 190.143585 30233198.0 199.894669 123670.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016354436 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-8(2)7-9(10(13)14)12-6-4-3-5-11/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=MNZZYHXJYMJHGR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354436 SCANS=11409 57.070808 213941.1875 59.06115 109558.539062 67.776268 45855.457031 72.081558 458604.1875 84.081337 186883.140625 86.096947 65909.84375 87.092216 196504.453125 87.21064 45394.476562 88.099968 270487.5 89.107841 78799.742188 92.551743 94389.28125 101.107712 6653075.0 108.763474 47347.027344 138.761353 49283.976562 147.100693 66703.546875 147.112671 2079286.0 157.1698 15070344.0 157.196472 81357.117188 203.175201 5617622.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354437 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-8(2)7-9(10(13)14)12-6-4-3-5-11/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=MNZZYHXJYMJHGR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354437 SCANS=11410 58.127991 8195.294922 60.18771 8477.705078 60.814121 9242.773438 66.541771 9005.90918 72.070808 11790.275391 72.073212 35865.394531 72.081497 4786960.0 72.092171 14073.473633 78.361397 8509.057617 84.081741 15372.177734 88.448158 7803.393066 92.5495 11512.959961 95.551407 8694.385742 98.096809 10761.808594 100.296547 10142.719727 102.981918 8938.34082 116.570419 9177.292969 140.120544 14978.193359 140.143219 1678858.125 157.169785 29117.136719 186.148651 3926515.0 203.138107 8494.28125 203.144379 18224.765625 203.175247 1001038.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354438 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-8(2)7-9(10(13)14)12-6-4-3-5-11/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=MNZZYHXJYMJHGR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354438 SCANS=11411 50.672539 368797.09375 57.070759 1677377.375 58.268211 390045.0 59.061192 1913719.5 67.513527 402305.46875 72.081512 4355808.5 74.097168 1109338.5 76.237556 520442.71875 84.081383 2280492.25 85.167389 422724.84375 86.096863 753926.875 87.09214 1759036.625 88.100121 2901155.75 89.107857 1649759.0 92.55349 1640967.75 101.107697 74761112.0 104.836952 465893.53125 117.091003 913338.6875 147.112686 25505864.0 157.143509 1013639.0625 157.169785 179452272.0 203.175201 66235972.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354439 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-8(2)7-9(10(13)14)12-6-4-3-5-11/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=MNZZYHXJYMJHGR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:2127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354439 SCANS=11412 50.787731 1804.313721 58.066021 13959.907227 70.065857 63826.359375 70.069687 4505.949707 70.611923 1748.372681 71.06102 14504.913086 72.081528 40955.339844 74.79554 1887.999634 88.081871 2365.704102 88.087509 112984.710938 88.092117 2194.525146 88.092987 3970.615723 92.550667 2267.361084 98.060829 1856.498657 100.112411 2609.945312 101.10762 4629.344238 108.220909 1824.958374 110.346512 1814.537231 112.087128 6427.90332 113.071297 2542.463867 114.102409 3438.761475 115.086922 13475.698242 116.070831 191245.796875 116.082764 3078.553467 133.097366 9802.74707 140.106812 2407.28833 140.117828 2069.990723 140.143204 8633.076172 157.133301 2974.941895 157.169678 13377.75293 158.081558 4256.491211 158.092438 60784.214844 158.118042 8590.475586 158.128647 182577.75 186.123642 3253.983154 186.148819 29616.414062 203.09848 3359.365234 203.150284 992158.6875 203.17276 18969.884766 203.179901 11430.867188 203.190613 4318.45459 END IONS BEGIN IONS TITLE=CCMSLIB00016354440 PEPMASS=225.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCN)C(=O)O INCHI=InChI=1S/C10H22N2O2/c1-8(2)7-9(10(13)14)12-6-4-3-5-11/h8-9,12H,3-7,11H2,1-2H3,(H,13,14) INCHIAUX=MNZZYHXJYMJHGR-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354440 SCANS=11413 56.289001 15020.828125 70.635963 13336.219727 72.081558 128702.585938 73.944427 13378.466797 92.553284 19849.285156 94.063004 15918.291992 103.779747 13813.279297 111.089546 189489.640625 113.217407 14254.304688 123.697151 14468.515625 154.08371 2226546.5 162.125046 32612.806641 172.093933 29778.572266 179.152023 33786.585938 198.601486 14270.089844 208.13063 575647.25 208.15062 24857.402344 225.111191 32141.21875 225.157089 6073682.0 225.19249 24855.091797 225.20314 46654.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016354441 PEPMASS=276.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO4S/c1-4-5-18-7-10(12(16)17)13-9(11(14)15)6-8(2)3/h4,8-10,13H,1,5-7H2,2-3H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=FYKRWWHQANKUET-AXDSSHIGSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354441 SCANS=11414 66.38768 1748.826172 71.982903 5742.022949 73.01136 295390.46875 80.63855 1948.825317 86.006363 2859.371094 86.015419 4365.47998 86.095619 1848.766968 86.990807 3203.037842 92.551949 10372.702148 99.026588 2712.230713 111.044983 2152.047363 121.325912 2107.964111 132.011276 2502.2854 142.068176 15005.824219 145.008041 6525.597168 145.031647 773861.0 146.947403 2493.068604 156.102097 4086.15918 188.073624 23864.101562 194.383835 2511.714111 202.107452 3390.132324 208.017868 9191.313477 230.097702 3178.577637 230.120697 53629.332031 234.078751 4397.770996 235.122437 9003.830078 238.226746 2251.642334 276.126343 42707.996094 END IONS BEGIN IONS TITLE=CCMSLIB00016354442 PEPMASS=276.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO4S/c1-4-5-18-7-10(12(16)17)13-9(11(14)15)6-8(2)3/h4,8-10,13H,1,5-7H2,2-3H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=FYKRWWHQANKUET-AXDSSHIGSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354442 SCANS=11415 56.05032 58374.722656 73.011368 34375.5625 78.782578 3833.104248 84.081352 28003.603516 85.065262 8558.305664 86.096786 13037.925781 88.022163 5947.120605 88.039909 7177.164062 90.037697 32944.183594 92.552994 21448.753906 97.06501 11278.841797 100.022034 10571.873047 100.039543 20518.271484 101.107689 7208.271973 102.055107 15715.828125 105.000473 7062.332031 114.03746 14348.939453 115.057487 6700.545898 118.032082 17050.871094 119.016182 10135.099609 123.091507 4272.109375 130.086258 35615.507812 134.027008 62160.707031 139.057571 8467.646484 141.07341 4822.712402 142.032364 7918.746582 142.068649 21957.849609 145.031876 12408.041992 146.0271 22474.320312 146.096359 22883.779297 156.073441 5009.449219 156.083984 257418.234375 158.117554 6901.332031 160.042465 60998.738281 160.055542 6993.98291 161.043427 5315.78125 168.101822 4634.50293 169.085434 4565.336914 169.169769 168479.125 169.184265 5557.132324 170.173325 478361.40625 170.188782 10188.280273 171.064529 4995.51416 173.034302 5676.353027 174.022263 11754.421875 174.057968 5962.140137 178.069656 12298.49707 184.078903 68672.601562 188.037582 117136.453125 188.073761 290945.84375 196.133163 22198.638672 202.089417 454793.125 215.175034 23674.330078 216.178711 139752.828125 219.170685 6094.502441 220.173843 10343.004883 229.191437 25114.912109 229.214798 5506.137695 230.050217 6833.27002 230.084412 280464.46875 230.119019 63864.730469 230.158707 7180.121094 230.194122 242309.09375 234.079254 84434.421875 258.114624 25276.287109 259.098572 7334.47168 276.063843 11065.665039 276.12619 640635.125 276.150848 21290.982422 276.198914 147159.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016354443 PEPMASS=276.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO4S/c1-4-5-18-7-10(12(16)17)13-9(11(14)15)6-8(2)3/h4,8-10,13H,1,5-7H2,2-3H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=FYKRWWHQANKUET-AXDSSHIGSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354443 SCANS=11416 57.057621 2001.627686 58.553539 2020.323242 69.766586 1866.848999 72.081543 6200.337891 73.796021 1851.43042 76.556122 2274.911621 87.092003 3097.013916 89.03524 3364.512207 89.10791 7666.968262 92.551727 3555.763184 95.060318 3062.828857 99.092117 24376.033203 107.931557 2612.205811 113.099487 3974.161865 113.107559 118834.78125 117.056763 2752.270752 118.065773 19178.570312 119.316551 2376.761963 127.076874 3150.638428 127.086617 150307.4375 127.096558 3341.055908 130.065109 165759.578125 132.080734 465910.1875 133.033981 5883.28125 135.107666 4133.929199 142.064972 6369.458008 144.080643 28120.441406 145.03389 87272.664062 145.045471 3927.96875 145.085907 4962.889648 145.097 57689.410156 146.059906 138430.4375 151.722946 2326.861816 157.075836 61663.023438 159.091553 91683.789062 160.074951 2731.820068 170.059814 8400.450195 170.174042 3936.496582 174.103104 14916.987305 179.610687 2495.734863 185.071274 8903.110352 188.070419 411535.75 194.165802 12443.796875 203.081329 31751.974609 220.107254 23815.226562 228.126312 3094.945312 230.122849 278588.25 230.1642 22628.492188 230.194641 4705.241211 249.1754 41995.425781 259.1427 3738.932373 272.632935 2429.592285 276.128265 114248.109375 276.169891 349444.15625 276.193634 8532.80957 276.269196 2671.269775 END IONS BEGIN IONS TITLE=CCMSLIB00016354444 PEPMASS=298.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO4S/c1-4-5-18-7-10(12(16)17)13-9(11(14)15)6-8(2)3/h4,8-10,13H,1,5-7H2,2-3H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1 INCHIAUX=FYKRWWHQANKUET-AXDSSHIGSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch5_P5_E10.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354444 SCANS=11417 57.070541 1942.503906 69.898178 1757.932861 84.081383 4380.285645 92.549477 2629.585693 95.01059 4201.932617 95.995132 1881.313232 97.221512 1983.531738 102.083344 2191.54126 123.379738 2190.146484 124.0867 2197.678467 130.086075 8634.200195 138.102432 8314.168945 139.018723 4173.51416 166.998901 2785.233154 167.013596 115738.171875 174.050018 131826.375 184.039948 4704.803711 185.164825 10837.647461 212.071457 3096.758545 213.159058 5140.370117 241.152481 2570.969727 252.102081 9310.682617 259.164917 3496.334473 298.107941 157646.90625 298.1763 9100.295898 298.347626 2673.036377 END IONS BEGIN IONS TITLE=CCMSLIB00016354445 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-7(2)6-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h7-9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YKCISPYCIWZYJI-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354445 SCANS=11418 53.78466 2517.425537 54.034859 2764.20752 54.265411 2481.960938 57.07066 3176.703125 57.671661 2282.084473 58.216011 2360.407959 60.115181 2390.913574 68.050133 4808.866699 69.070503 4359.068848 72.045013 4156.893066 75.781013 2822.575195 83.086037 4936.561035 83.21125 2477.963867 86.096893 5974.710449 87.044579 6515.601562 92.549057 4846.796387 92.554718 6280.004883 96.081177 24972.105469 98.097099 3285.244385 100.039452 21046.392578 100.112099 4065.107666 102.055229 55366.238281 105.033546 3611.925781 110.08976 4640.132324 110.096626 62375.339844 114.05526 25022.976562 117.054482 6546.891113 118.049667 5853.291504 119.90097 24581.138672 119.910652 9263.714844 120.900009 2932.408203 120.909523 261149.015625 120.92379 6776.538086 121.917587 7079.954102 121.9263 62549.425781 122.906662 13646.650391 122.910278 11402.583984 122.925148 1983837.25 122.93998 12094.94043 122.943626 14794.977539 123.091743 4283.103027 128.070618 9782.792969 128.106903 52591.554688 132.065338 14847.862305 134.92511 47919.445312 136.90416 28949.173828 138.091095 24007.400391 139.936859 7120.886719 140.935471 393864.90625 141.090271 3300.003906 145.049316 107052.960938 147.00676 3155.083252 148.940613 45747.976562 156.1017 21382.990234 158.946136 15426.824219 160.060226 41018.511719 161.935577 49083.757812 163.951385 54513.351562 166.95134 7105.837402 170.117264 556843.0625 171.064804 12126.436523 174.11235 49493.289062 175.973175 6871.945801 176.971786 280886.4375 177.988785 26824.964844 178.955261 7220.775879 178.987411 1216373.75 188.127853 416388.71875 194.982437 163976.34375 195.998993 30158.353516 196.9496 5062.849121 196.960754 12769.618164 196.998032 1805779.375 197.027756 5948.54248 197.035919 12332.683594 198.112091 19747.832031 199.003204 4591.683105 200.16452 6655.245117 201.167694 4118.634277 202.170517 16763.798828 215.008392 11928.467773 216.122665 653053.0 217.998383 14797.099609 219.015778 5794.083984 220.013947 183221.421875 230.138199 518193.6875 234.133133 80620.664062 235.049881 64425.886719 253.059921 25318.021484 258.133057 11254.964844 276.077942 8845.693359 276.143585 282642.6875 276.203827 29688.634766 END IONS BEGIN IONS TITLE=CCMSLIB00016354446 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-7(2)6-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h7-9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YKCISPYCIWZYJI-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354446 SCANS=11419 50.620548 1996.779419 51.92572 2049.086914 57.533821 3510.064697 59.50531 2105.158203 66.134857 2837.798096 69.07058 11939.535156 71.049683 4088.06543 71.195976 2692.808105 82.065804 8854.410156 86.096878 37298.675781 88.039711 3226.224121 91.054657 120880.429688 92.548576 3414.34668 92.553757 4936.075195 95.217438 2180.643799 98.060371 62608.175781 99.044388 16750.671875 100.076042 47033.929688 101.059837 3858.108887 110.060257 59191.351562 114.054832 4684.809082 116.070663 31199.201172 116.371582 2774.093994 117.054657 8197.728516 120.0354 2721.343018 121.874107 2747.391846 124.075623 4373.10791 124.111732 9342.8125 126.091461 6139.472656 128.070541 148624.171875 128.080185 5073.97998 132.081024 2766.345703 132.101425 14194.329102 138.128372 3971.76709 141.422379 2579.958252 142.08667 4670.073242 142.122635 5507.871094 144.043762 2120.280029 144.04744 2311.460693 144.065353 129227.59375 145.048752 5887.166504 156.065247 178112.609375 159.06311 3164.55542 160.060104 2746.838867 166.107986 3061.612549 166.122375 116050.859375 170.08078 8534.008789 170.117096 33534.214844 174.07576 32799.890625 178.085938 159168.4375 178.108261 3754.120117 184.132935 479101.875 188.127747 19827.449219 194.116257 2733.322021 198.112305 5290.334473 212.127716 291755.71875 213.118988 2919.397217 216.122864 33617.230469 230.090576 15912.576172 230.10141 11401.338867 230.138229 2193584.75 230.176346 12470.628906 230.185898 15721.316406 240.122742 5245.345703 276.062256 16612.146484 276.143646 606702.75 276.267029 6912.91748 286.515991 2953.861816 END IONS BEGIN IONS TITLE=CCMSLIB00016354447 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-7(2)6-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h7-9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YKCISPYCIWZYJI-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2954 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354447 SCANS=11420 50.85078 1870.375244 54.11108 1859.708008 56.258591 1539.612793 56.91489 1742.037109 57.77404 1691.796997 60.630798 1853.500488 65.658058 1859.315918 77.257973 1986.939575 82.065643 2344.899902 86.096802 11666.069336 87.138977 1909.861938 91.054039 2005.143433 92.549896 3626.931885 92.555077 2563.810791 98.060226 14751.06543 99.044601 4924.052734 100.076057 14010.801758 110.060097 14131.748047 116.070801 8364.496094 126.091431 3371.344971 128.070602 37949.957031 144.065384 29664.080078 156.065262 42698.632812 166.122391 33104.058594 170.117233 12167.849609 174.075378 8594.101562 184.133011 131590.109375 184.145645 2298.129395 188.127548 9536.963867 212.127655 83812.578125 213.123474 3196.113281 216.122177 11885.37207 230.138275 622745.25 230.229187 2566.57666 276.143646 188120.015625 276.267365 3936.910889 END IONS BEGIN IONS TITLE=CCMSLIB00016354448 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-7(2)6-9(12(18)19)13-8(11(16)17)4-3-5-10(14)15/h7-9,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YKCISPYCIWZYJI-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354448 SCANS=11421 57.533951 2315.450195 62.223961 2203.638184 69.07048 6665.493652 71.04998 2488.220215 82.065666 5420.391602 83.407494 2302.73291 86.096947 32779.671875 92.552017 4728.695801 98.060402 48602.414062 99.044243 12079.828125 100.076073 37136.480469 101.060066 4391.211426 105.757607 2261.121338 110.060333 55170.039062 111.572182 2327.748535 115.858452 2676.853516 116.070709 25755.859375 117.054604 6661.595703 124.075607 3769.127197 124.111763 3847.921143 126.091164 5198.487305 128.060669 3130.99707 128.070526 121665.867188 128.0802 4209.020996 132.101715 9996.397461 138.127838 2415.574707 142.086121 4583.425293 144.065399 98858.390625 146.785172 2898.801758 148.934235 2537.782471 156.065247 161250.171875 166.122314 94282.007812 170.080978 10059.898438 170.117538 21845.330078 174.076187 24081.119141 184.13298 377110.625 188.128082 9421.481445 194.116852 5089.713379 202.144943 3708.59668 207.971725 49933.082031 212.127716 271302.9375 216.122116 7925.02002 228.529984 2831.5271 230.090576 11453.429688 230.100098 7030.71875 230.13829 1743746.625 230.185303 12881.275391 230.199234 4426.205566 240.123306 6890.044922 258.109161 3257.703125 276.143646 527570.625 276.228241 9066.27832 276.266266 4290.428711 END IONS BEGIN IONS TITLE=CCMSLIB00016354449 PEPMASS=282.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(CC(C)C)C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO4/c1-10(2)8-12(15(18)19)16-7-6-11-4-5-13(17)14(9-11)20-3/h4-5,9-10,12,16-17H,6-8H2,1-3H3,(H,18,19) INCHIAUX=NSEIFJKLBRVKEW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354449 SCANS=11422 61.8745 45628.511719 65.03965 68290.085938 77.039093 52570.035156 79.054779 49994.800781 81.336617 45675.859375 88.039513 99948.554688 91.054611 1926596.0 92.548782 152499.3125 92.555122 124985.5625 95.049522 1025460.3125 119.049179 4262049.5 123.080338 301040.21875 136.051758 474043.90625 137.059402 385618.53125 151.035324 107321.046875 151.049698 591164.625 151.055008 316876.125 151.075119 81930456.0 151.095261 516233.625 151.100464 508956.4375 151.107941 210193.15625 171.91983 52963.984375 216.930206 50179.902344 218.694794 47674.257812 236.164032 2206107.5 282.169312 14091541.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354450 PEPMASS=282.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(CC(C)C)C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO4/c1-10(2)8-12(15(18)19)16-7-6-11-4-5-13(17)14(9-11)20-3/h4-5,9-10,12,16-17H,6-8H2,1-3H3,(H,18,19) INCHIAUX=NSEIFJKLBRVKEW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354450 SCANS=11423 62.41383 14784.533203 65.039383 30757.605469 72.874329 17698.835938 77.039597 24217.628906 79.054962 17404.029297 84.472282 15108.649414 86.09687 41346.324219 88.039948 54561.542969 91.054657 1057413.5 91.05912 18966.066406 95.049538 583681.4375 95.05426 10535.643555 105.070282 16518.595703 119.04921 2304075.75 123.080437 174431.34375 132.081253 37949.871094 132.101288 33267.691406 133.084198 45414.386719 136.05162 271190.21875 137.059464 227037.46875 144.080429 89735.515625 144.102127 28954.433594 145.084702 99089.492188 151.023087 20199.841797 151.027603 30327.832031 151.04248 100417.429688 151.049759 267143.0 151.05545 219111.296875 151.075165 39654104.0 151.095383 217574.9375 151.10054 261500.71875 151.108032 89077.742188 151.115265 51566.84375 151.121414 25768.785156 236.128616 27528.888672 236.164078 1063998.625 236.1884 34524.058594 282.169342 6415864.0 294.035095 17571.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016354451 PEPMASS=282.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(CC(C)C)C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO4/c1-10(2)8-12(15(18)19)16-7-6-11-4-5-13(17)14(9-11)20-3/h4-5,9-10,12,16-17H,6-8H2,1-3H3,(H,18,19) INCHIAUX=NSEIFJKLBRVKEW-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354451 SCANS=11424 50.221951 69383.265625 59.255112 83109.929688 65.039467 102555.015625 83.772392 103839.328125 86.096947 133094.15625 88.039543 197480.0625 91.048927 224482.09375 91.054657 5232967.0 92.551842 638328.4375 95.049553 2935127.0 119.049202 11382864.0 121.317047 92913.289062 123.080391 827549.8125 128.268051 101024.296875 132.10141 173983.359375 136.051712 1561845.875 137.059631 1212810.5 144.102066 114531.632812 151.018723 174873.34375 151.028305 228684.40625 151.042419 559702.125 151.049835 1378136.625 151.055527 1117638.875 151.07515 212782400.0 151.095398 1110398.0 151.100616 1465046.125 151.107819 465426.625 151.128769 308081.09375 164.210999 95018.984375 236.164062 6221205.5 236.188553 172272.5 282.169342 32948978.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354452 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O5/c1-9(2)7-12(15(21)22)17-11-5-3-10(4-6-11)14(20)16-8-13(18)19/h3-6,9,12,17H,7-8H2,1-2H3,(H,16,20)(H,18,19)(H,21,22) INCHIAUX=KAIRIEALQXCIFD-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354452 SCANS=11425 51.260201 3425.283447 53.970581 4963.270508 58.526909 16198.444336 84.544182 4272.916504 87.611229 3763.302734 89.079224 4466.025391 91.054527 7491.685059 91.926613 4155.551758 102.055183 27142.955078 107.255127 3665.862549 107.31472 4573.822754 120.044037 8539.910156 120.080704 13596.429688 128.10675 7465.399414 132.043976 24408.166016 145.133591 33500.734375 146.05957 46418.316406 146.137222 23561.460938 161.1203 11670.891602 164.070129 21094.449219 165.074203 20605.695312 171.953827 4600.203613 180.101532 29044.804688 188.10672 676664.0 189.102234 8698.677734 189.759903 5060.499512 193.109055 5773.895508 224.75209 4961.816406 234.049622 13188.811523 234.063217 48867.710938 234.072968 38032.023438 234.11203 6379284.0 234.151062 36524.070312 234.160858 47434.660156 234.174805 18133.453125 249.123093 14782.758789 263.138092 14452.583008 309.144012 18523.570312 326.166626 6308.61377 END IONS BEGIN IONS TITLE=CCMSLIB00016354453 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C15H20N2O5/c1-9(2)7-12(15(21)22)17-11-5-3-10(4-6-11)14(20)16-8-13(18)19/h3-6,9,12,17H,7-8H2,1-2H3,(H,16,20)(H,18,19)(H,21,22) INCHIAUX=KAIRIEALQXCIFD-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354453 SCANS=11426 58.526852 206247.671875 70.086792 34851.71875 75.482529 32878.890625 92.549957 43433.007812 92.554527 37584.867188 96.084297 33510.824219 101.883163 35516.148438 102.055298 290394.40625 103.042236 48758.042969 103.1353 42731.179688 120.044388 88122.179688 120.080887 431654.90625 131.037003 45626.195312 132.044388 334698.5 138.090637 67391.367188 146.059875 576358.5 149.048294 48070.960938 161.120285 161225.6875 173.543777 40382.390625 180.101334 362936.34375 188.10672 9142278.0 189.1017 111215.109375 193.109558 87664.28125 207.076111 98702.203125 214.638168 44479.289062 232.392609 66219.4375 234.035706 124801.695312 234.049591 218229.5 234.063309 665825.8125 234.073288 562649.0625 234.112076 85484592.0 234.151367 412496.9375 234.161072 613646.6875 234.174835 190191.171875 234.204346 131243.328125 235.84967 58739.519531 249.123322 172668.625 263.139862 369459.78125 309.143433 178201.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016354454 PEPMASS=335.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-9(2)5-14(16(21)22)19-15(17(23)24)6-10-8-18-13-4-3-11(20)7-12(10)13/h3-4,7-9,14-15,18-20H,5-6H2,1-2H3,(H,21,22)(H,23,24)/t14?,15-/m0/s1 INCHIAUX=HMFMYOQAIBKEHM-LOACHALJSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354454 SCANS=11427 50.17495 2713.712646 51.015678 6831.106934 54.04987 2225.423096 56.247841 2369.864502 61.092731 2419.381348 80.5877 2625.656982 86.024178 7952.263184 86.09713 4164.432129 91.054878 3152.424316 92.549271 6424.85791 92.554787 5464.577148 115.054382 3534.268066 118.06514 30447.552734 119.085693 4322.94873 120.044533 48291.042969 120.732536 2806.553955 130.064911 21892.519531 131.033447 6412.262695 131.048935 3854.27002 132.029114 64531.5625 132.080643 82676.046875 134.050095 5354.122559 134.05983 74856.5625 136.11203 9822.546875 142.065704 6317.733398 142.086182 4134.659668 143.073105 6454.5 144.028809 12796.669922 144.080643 62495.585938 144.101227 15887.436523 146.05986 393130.15625 148.075485 328948.25 156.080475 12178.554688 158.059631 30672.380859 158.083618 10133.482422 159.044418 3936.669189 159.067871 10822.410156 160.039047 8830.453125 160.07547 211719.828125 161.07135 6032.348633 162.054688 933984.6875 168.080475 12258.852539 168.101318 4160.989258 170.060379 19894.673828 174.078613 63156.753906 175.086884 3041.840088 176.070358 4409.772949 183.091782 13978.989258 184.075912 4632.605957 186.054733 83439.382812 188.070389 940461.625 188.092743 2484.929199 188.105606 6627.577148 188.389175 3238.257568 195.075806 19890.449219 204.065308 2698964.5 204.105392 17704.193359 216.138046 6654.299805 229.096313 14364.794922 230.081314 3757.964355 243.148193 14957.834961 247.106644 4549.590332 260.2005 52006.277344 272.127502 32821.648438 275.100952 5304.518066 283.664429 3369.042969 289.117828 35231.203125 289.153656 257059.34375 289.179749 3506.938721 293.112274 3782.68042 335.122284 32328.033203 335.158875 183091.09375 335.226318 5419.860352 END IONS BEGIN IONS TITLE=CCMSLIB00016354455 PEPMASS=335.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-9(2)5-14(16(21)22)19-15(17(23)24)6-10-8-18-13-4-3-11(20)7-12(10)13/h3-4,7-9,14-15,18-20H,5-6H2,1-2H3,(H,21,22)(H,23,24)/t14?,15-/m0/s1 INCHIAUX=HMFMYOQAIBKEHM-LOACHALJSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1847 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354455 SCANS=11428 51.015461 11295.801758 86.024017 8381.640625 86.096893 12165.524414 92.549492 8086.161133 94.245117 3397.373047 98.47644 3315.928955 108.426979 3146.021729 115.053703 4342.665039 117.057953 3609.253662 120.044746 5063.004883 130.06488 9524.630859 132.018906 4287.125488 132.029068 94790.078125 132.080322 22456.644531 132.101913 4893.337891 134.050049 7392.10498 134.05983 112248.546875 142.086395 3850.003418 144.080597 4510.428223 144.101425 25622.414062 146.059708 72426.367188 148.075455 555406.4375 158.059906 46868.179688 159.067169 21974.570312 160.038971 14265.405273 160.075439 320220.34375 160.09491 5577.618652 162.054657 1433082.625 174.078552 98152.3125 176.070511 8471.774414 184.075867 4167.533691 186.054688 131513.109375 188.070404 55700.757812 188.091019 12864.295898 204.024811 29291.998047 204.065231 4305257.0 204.096436 23137.761719 204.104706 23564.46875 216.137833 14644.149414 226.122147 5709.076172 243.149612 25753.839844 245.163635 5618.034668 260.200043 8701.503906 270.964325 3894.98999 272.127502 56866.742188 289.153992 428156.40625 335.159332 293097.8125 335.217773 6063.967285 END IONS BEGIN IONS TITLE=CCMSLIB00016354456 PEPMASS=357.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H22N2O5/c1-9(2)5-14(16(21)22)19-15(17(23)24)6-10-8-18-13-4-3-11(20)7-12(10)13/h3-4,7-9,14-15,18-20H,5-6H2,1-2H3,(H,21,22)(H,23,24)/t14?,15-/m0/s1 INCHIAUX=HMFMYOQAIBKEHM-LOACHALJSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1820 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354456 SCANS=11429 51.505341 1992.94397 56.018681 2112.759766 59.695591 1929.849976 77.955498 1987.741943 92.548019 5293.910156 92.55423 7876.026855 96.005737 5677.987793 110.071243 6772.350098 110.094933 2633.763916 122.094063 2545.154785 124.086723 2740.998535 127.791031 2471.610596 148.073151 6578.624512 151.07515 2958.338379 152.080826 2431.304199 154.083633 10112.946289 156.076859 7163.94043 166.083771 16464.242188 173.000824 2263.119629 180.076889 2811.457031 198.05217 80858.203125 210.053207 3083.557617 210.072769 64796.792969 226.024277 3859.337158 226.04689 84364.5625 226.064682 2346.485352 239.593048 2232.912109 242.12973 2766.217285 243.049103 5535.720703 243.073578 92829.96875 252.931335 2417.216309 263.170929 2431.265137 267.146332 13987.628906 268.277161 2608.455811 311.081146 24060.900391 311.1362 34447.09375 311.192841 4954.791992 357.141052 580944.6875 357.195343 10223.722656 357.210083 10171.30957 END IONS BEGIN IONS TITLE=CCMSLIB00016354457 PEPMASS=246.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCCCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-9(2)8-10(12(16)17)13-7-5-3-4-6-11(14)15/h9-10,13H,3-8H2,1-2H3,(H,14,15)(H,16,17) INCHIAUX=WMFYSBQIQCJYIU-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:926 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354457 SCANS=11430 50.040451 56022.449219 50.042461 20016.773438 55.055439 47375.523438 61.541389 44036.113281 65.997559 23595.691406 69.066757 25988.673828 69.070557 509119.59375 69.073914 18286.503906 73.065529 98203.632812 84.081543 47503.816406 86.096909 608178.625 92.548523 58624.003906 92.554459 51879.835938 95.085808 28381.382812 96.081017 122692.328125 97.065178 157582.484375 98.060402 33872.816406 98.096786 569869.25 101.887199 29284.46875 112.112213 75980.25 114.091507 257206.953125 115.07563 183546.984375 126.091331 3038125.0 132.101898 288957.40625 132.47879 24899.058594 140.106827 325316.5625 144.101822 105628.0625 154.158691 203782.78125 158.117203 58786.28125 162.075439 37727.234375 164.727219 26676.880859 182.120514 50193.871094 182.153732 7465689.5 200.104126 42983.308594 200.114792 54586.71875 200.125641 193731.453125 200.133484 152628.203125 200.164215 25974990.0 200.195145 145199.109375 200.202759 184543.90625 210.148102 193253.84375 228.159348 99360.367188 246.087799 36941.859375 246.116882 149173.640625 246.127609 127001.835938 246.169556 21116994.0 246.211304 98517.195312 246.22226 127920.046875 269.56601 30357.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016354458 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-9(2)8-12(14(20)21)15-7-5-4-6-11(13(18)19)16-10(3)17/h9,11-12,15H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t11-,12?/m0/s1 INCHIAUX=XUUHKOIGJYSNOA-PXYINDEMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354458 SCANS=11431 60.04525 4037.996826 64.295403 7249.239258 75.79612 4178.299805 84.081329 218749.90625 85.065323 8997.007812 86.096977 20244.689453 90.977203 6985.075684 92.552673 12572.219727 94.02066 3137.470215 98.097 5361.814453 100.112396 34998.269531 100.827904 3397.532715 102.091232 5942.600586 104.992043 3496.173096 110.096413 5420.731445 110.749443 4508.432617 126.09127 78954.445312 128.070404 4102.73584 128.107971 4494.79248 130.086197 233834.171875 132.102173 4572.968262 140.143265 3801.160156 140.713257 3054.665283 142.086182 8396.441406 151.075439 4305.526855 152.143173 454314.78125 154.086227 7959.077637 154.158783 41918.546875 155.117691 6944.151367 167.114944 10055.476562 169.169693 108805.546875 170.153564 44090.042969 172.096588 49849.480469 172.11058 5922.486816 172.979324 7193.618164 177.049515 582976.3125 178.053101 18505.443359 190.606155 3342.352295 195.185806 4644.288086 197.164703 53782.914062 198.130066 7699.665527 198.148605 177520.625 201.12352 4862.495605 211.180878 5518.66748 213.195328 7431.649414 215.143158 4188.425781 215.153824 3896.229004 215.17511 210215.125 221.164337 5479.405273 239.174911 180447.90625 240.060837 4316.634766 240.965515 3979.831055 243.169724 21239.289062 257.129333 20513.132812 257.185455 2907137.25 257.229614 12001.022461 257.241791 17374.210938 257.258209 8594.19043 261.180145 111989.875 267.170166 12508.487305 287.281952 3504.598145 303.190887 1762400.0 303.263458 11630.248047 312.051727 3191.032959 END IONS BEGIN IONS TITLE=CCMSLIB00016354459 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-9(2)8-12(14(20)21)15-7-5-4-6-11(13(18)19)16-10(3)17/h9,11-12,15H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t11-,12?/m0/s1 INCHIAUX=XUUHKOIGJYSNOA-PXYINDEMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354459 SCANS=11432 51.763069 10369.81543 56.360931 13389.482422 64.295227 12336.99707 79.414429 11071.688477 84.031387 12136.323242 84.081322 644360.8125 84.086113 18190.460938 85.065033 27597.087891 85.281273 10979.977539 86.096603 52675.566406 92.549004 37215.734375 92.555229 26316.310547 92.922119 10600.441406 100.112343 121708.3125 102.091476 16718.509766 110.095802 18465.171875 126.091301 208705.8125 126.127724 13212.878906 128.106934 14966.413086 130.086151 642613.9375 130.831329 12072.418945 132.101715 30244.322266 140.143051 17947.232422 142.086151 18618.353516 152.143158 1284632.25 152.153488 16012.299805 154.085495 30096.638672 154.158844 99390.679688 165.740173 11509.983398 167.115067 18326.664062 168.135773 11318.792969 169.155823 20784.548828 169.169662 333424.75 169.183777 21155.351562 170.153748 132793.125 172.096512 145864.140625 172.122314 10554.923828 172.133102 118147.578125 177.049347 109212.53125 197.164841 145410.109375 198.130203 18749.236328 198.148651 495861.09375 211.179077 15074.488281 213.196686 34503.023438 215.175171 641911.0 215.196732 18494.728516 221.163132 11711.855469 239.150665 28174.650391 239.174957 462054.8125 243.169952 54530.273438 257.129944 54684.082031 257.185455 8442366.0 257.228638 37374.496094 257.242218 56960.394531 261.18045 298600.5625 261.207489 13503.225586 267.169952 33832.230469 303.190948 4824550.0 303.220032 115223.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016354460 PEPMASS=325.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-9(2)8-12(14(20)21)15-7-5-4-6-11(13(18)19)16-10(3)17/h9,11-12,15H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t11-,12?/m0/s1 INCHIAUX=XUUHKOIGJYSNOA-PXYINDEMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354460 SCANS=11433 52.77541 3358.317627 58.956341 2202.953369 61.063759 2386.102051 62.208721 2018.266357 68.388962 2374.246826 69.372993 2184.158936 71.055847 2296.487061 71.982597 15748.981445 76.506653 2193.197021 78.908859 2256.028076 81.291763 3199.314209 85.019096 24081.837891 86.015373 24913.681641 86.669289 2316.406006 90.977158 68553.984375 92.549812 11630.59375 109.076218 7429.732422 121.848381 2662.501465 137.868271 2545.95752 151.08403 226221.375 158.964127 29084.375 162.150879 2730.251221 168.112411 2780.38916 169.094254 5990.887207 169.169556 7067.411621 170.092453 4127.993652 177.049194 4549.188965 191.152054 4858.158203 193.094177 13410.478516 193.898148 2870.921631 194.077942 12923.9375 207.956833 47920.980469 211.063766 9581.00293 211.105026 1306836.0 211.137085 5258.481934 211.146957 8280.196289 212.102814 21262.810547 219.147385 7531.624512 220.130356 83392.585938 220.99382 13215.727539 221.989395 19813.382812 224.102524 7581.197266 241.129135 11739.444336 263.296356 3387.660645 265.152405 4630.084961 279.167603 80115.34375 283.162201 11388.109375 284.142334 6881.538086 307.161774 28476.421875 325.070679 4028.047852 325.094055 10228.748047 325.172821 1562642.125 325.215607 31212.210938 325.231323 17444.964844 325.254486 8961.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016354461 PEPMASS=325.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O5/c1-9(2)8-12(14(20)21)15-7-5-4-6-11(13(18)19)16-10(3)17/h9,11-12,15H,4-8H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t11-,12?/m0/s1 INCHIAUX=XUUHKOIGJYSNOA-PXYINDEMSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1453 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354461 SCANS=11434 51.178558 3510.602295 52.775299 6182.894531 56.823071 3280.014893 57.950951 3860.99292 61.102589 4585.921875 68.535217 4363.688477 71.982643 8251.380859 79.562187 3649.954102 81.291611 4057.808838 81.967697 3749.946289 84.088371 4648.445312 85.018898 9303.739258 86.015442 5358.899902 86.535843 4835.368164 90.97718 22368.964844 92.549088 8057.882812 92.554703 8262.022461 139.160583 3792.786377 142.413284 4075.455078 151.084091 394466.9375 155.93512 4839.475098 158.963577 8826.62207 169.09465 8235.109375 169.170197 10206.132812 173.13916 4054.281982 176.995728 10145.498047 177.049667 11027.775391 178.049438 41696.148438 180.101608 5464.258301 184.538208 4844.271973 191.150574 5989.615723 193.094742 18219.640625 194.021851 37011.214844 194.079025 20547.486328 207.957703 5830.178223 211.063644 15660.525391 211.10498 2304764.5 211.138672 29370.615234 211.149872 6330.902832 212.102219 7947.544434 219.147156 12258.081055 220.130524 159015.453125 220.152115 9940.955078 233.16246 4242.308105 241.130524 4581.387207 246.763992 4022.266846 250.083984 2574.931152 250.106873 89049.679688 262.157837 9704.400391 265.151978 10359.589844 266.135986 6249.166504 279.167328 135843.234375 283.161652 15940.717773 296.063385 4198.248047 307.16217 44684.992188 307.40036 5841.212891 307.603607 4854.808594 325.093872 18893.771484 325.172791 2641436.0 325.202667 77464.117188 325.254181 14626.999023 325.274933 8832.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016354462 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-11(2)9-14(15(17)18)16-12(3)10-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,17,18) INCHIAUX=SNOAKJYAFHTHNI-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354462 SCANS=11435 50.929379 3023.162354 57.015129 3234.647705 70.368874 3035.081543 71.018646 3060.133301 73.728867 3772.468262 86.096916 276697.5 91.054657 2051613.0 91.066238 11706.429688 91.076721 4690.760254 92.550247 9135.297852 105.070023 17301.595703 119.047798 5325.308105 119.067757 11844.699219 119.085579 1743571.125 119.103203 14523.777344 132.101746 351305.78125 133.19873 3507.712891 151.075119 11012.625977 164.566849 3555.546387 166.085892 4380.745605 175.095383 4920.900879 204.139984 20447.734375 204.154953 9336.824219 204.174316 282398.21875 212.113815 4648.13623 232.132874 12276.53418 247.77092 3930.897461 250.124268 6425.83252 250.138092 11182.21582 250.179565 1721418.0 250.232681 12139.78125 260.338654 3697.244385 END IONS BEGIN IONS TITLE=CCMSLIB00016354463 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C15H23NO2/c1-11(2)9-14(15(17)18)16-12(3)10-13-7-5-4-6-8-13/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,17,18) INCHIAUX=SNOAKJYAFHTHNI-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354463 SCANS=11436 56.353561 4294.44043 59.269619 3241.610596 70.111473 3558.709473 86.096909 256534.046875 86.101013 3710.483643 91.054672 1907821.25 91.063873 12741.070312 91.066231 10268.225586 92.549477 18956.515625 119.085587 1706941.75 119.103088 12682.991211 132.101761 353029.375 134.060196 19600.181641 146.060471 4749.926758 150.078476 10166.569336 151.075089 10274.392578 158.117035 8344.65918 163.086823 7243.528809 204.137451 12472.460938 204.154861 5906.711914 204.174408 255805.96875 204.194473 5320.590332 207.342575 4373.61084 209.091644 108860.695312 250.179581 1728927.5 250.232925 11284.551758 254.391571 4487.096191 END IONS BEGIN IONS TITLE=CCMSLIB00016354464 PEPMASS=355.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N4O5/c1-10(2)6-12(15(22)23)18-5-4-14(21)19-13(16(24)25)7-11-8-17-9-20(11)3/h8-10,12-13,18H,4-7H2,1-3H3,(H,19,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=DSXWHDITAYHIBG-ABLWVSNPSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354464 SCANS=11437 60.281361 12910.954102 77.29631 14872.519531 83.061119 13892.914062 86.096581 11908.935547 88.039841 669412.5 88.797493 25569.146484 92.551361 42648.878906 95.061417 57131.699219 96.068443 138189.171875 97.076332 67860.445312 98.096817 214756.8125 109.068604 30132.720703 109.076286 1566580.0 112.112801 22959.173828 116.107307 28857.914062 124.087013 519692.125 126.102623 510996.34375 126.127586 37883.59375 135.055695 17734.638672 136.087326 19794.582031 140.106796 425894.375 144.091217 10448.395508 144.10173 225764.734375 148.08667 47566.40625 150.102509 223458.8125 152.081497 42367.953125 153.065674 630378.3125 157.133453 116351.945312 158.117264 187148.84375 165.826279 12767.80957 166.097366 90505.992188 168.112991 655491.0625 170.092178 2628728.0 172.132584 69371.015625 177.138428 43589.648438 178.097641 16981.638672 179.129242 32181.603516 180.112869 616877.4375 180.129532 16158.595703 180.147766 23137.673828 183.149506 26710.078125 194.09227 376697.6875 194.164902 38078.351562 196.072128 73483.585938 197.139603 381608.375 204.122864 45307.402344 206.091461 68949.632812 210.08783 23359.490234 212.102661 1903403.5 221.127838 46233.664062 224.057266 26711.90625 224.102646 3559846.5 238.159012 16634.701172 241.129074 3440263.75 241.17984 24739.644531 247.191132 122585.710938 263.186432 50514.226562 265.201843 823800.25 291.180878 56280.414062 309.117249 46901.03125 309.191559 7253219.0 311.205444 51881.726562 337.186401 84496.90625 355.104248 81684.085938 355.19693 12157992.0 355.288574 63768.25 366.880371 12580.083984 END IONS BEGIN IONS TITLE=CCMSLIB00016354465 PEPMASS=377.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O)C(=O)O INCHI=InChI=1S/C16H26N4O5/c1-10(2)6-12(15(22)23)18-5-4-14(21)19-13(16(24)25)7-11-8-17-9-20(11)3/h8-10,12-13,18H,4-7H2,1-3H3,(H,19,21)(H,22,23)(H,24,25)/t12?,13-/m0/s1 INCHIAUX=DSXWHDITAYHIBG-ABLWVSNPSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354465 SCANS=11438 54.323311 17131.958984 54.51646 14008.55957 54.932629 13334.210938 61.060699 17335.935547 65.776627 27342.666016 67.303337 18306.171875 83.505028 16386.425781 84.081039 18234.226562 90.976929 79773.617188 92.55307 84003.289062 94.293213 27664.853516 96.379753 16925.460938 104.992264 53790.695312 105.04245 44607.765625 109.076286 21319.654297 111.052757 35114.273438 112.908913 18098.021484 118.665314 19236.357422 119.057549 19506.509766 129.102142 68935.632812 131.057526 19478.376953 137.068405 20795.820312 146.068634 86802.265625 154.083374 125098.328125 158.964294 35386.34375 166.083725 108911.03125 171.112213 21983.662109 172.979507 101591.546875 175.047699 151295.40625 180.099243 151099.53125 184.00145 19806.722656 189.123291 256377.953125 192.060242 12180.423828 192.07399 540694.375 202.094681 81881.375 208.094467 58393.328125 216.073013 25200.097656 219.121399 209955.5 224.102402 20164.466797 225.120819 69329.890625 226.081955 35596.949219 226.104523 859400.875 228.072617 26541.794922 231.27916 20241.492188 233.087234 35687.9375 234.084549 490978.21875 246.084366 4811762.0 263.053314 54611.273438 263.110931 7245997.5 278.843628 19340.804688 287.179871 29405.726562 331.173065 308334.15625 359.169983 91786.007812 377.079834 73119.125 377.17868 10322533.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354466 PEPMASS=409.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H28N2O7/c1-12(2)9-15(19(26)27)21-14(11-17(23)24)18(25)22-16(20(28)29-3)10-13-7-5-4-6-8-13/h4-8,12,14-16,21H,9-11H2,1-3H3,(H,22,25)(H,23,24)(H,26,27) INCHIAUX=AYTFSSOVJGDIMM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354466 SCANS=11439 59.977112 26129.941406 63.003551 29188.277344 66.362457 23350.652344 69.070618 44492.050781 73.02906 475411.78125 73.876701 31716.847656 74.024269 60455.292969 86.024193 92335.609375 86.096901 3610603.25 86.101051 33829.882812 88.039848 78267.367188 89.02404 32073.566406 90.796051 29148.326172 91.054497 328110.875 92.553284 118222.953125 94.251289 26552.023438 95.063957 31015.294922 96.044807 77083.03125 96.081017 253391.390625 97.065369 43039.507812 100.039597 1350468.5 100.044998 22020.3125 102.055206 183372.578125 103.054787 102134.382812 105.070259 40473.878906 106.065376 43763.792969 110.096497 78201.835938 111.779358 25215.921875 112.112137 494881.34375 114.05529 39469.960938 114.091316 66046.226562 120.080803 9572660.0 121.064781 625725.625 124.0756 57786.117188 126.091141 74759.109375 128.033997 216540.421875 130.06543 95533.195312 130.122543 73762.476562 131.049118 405507.40625 132.080612 303817.25 132.101425 138812.640625 135.080093 39583.390625 138.09111 1270846.75 142.086105 633922.5 146.044495 3888312.5 148.075592 108778.976562 154.121826 28559.082031 156.101624 8091031.5 157.064682 98579.351562 158.06012 88013.53125 158.117218 1502858.75 162.127335 219687.140625 163.07489 882394.1875 163.13089 266133.75 170.081055 61121.761719 172.075317 242517.546875 174.112106 565615.125 175.086197 58420.304688 176.070343 294359.375 178.08609 69769.109375 180.101517 11003767.0 180.134445 76759.625 182.060226 207315.53125 184.096512 1159950.125 187.086227 122475.617188 188.143051 571254.8125 190.086441 234451.75 191.162567 51920.730469 192.101913 55887.449219 200.070236 4567534.0 201.122635 40005.765625 202.106949 12266829.0 202.145828 89199.265625 203.609207 28917.533203 205.096939 120442.617188 205.140564 36706.898438 215.154068 111609.921875 218.080841 347827.53125 222.14769 66006.351562 223.152527 91494.742188 228.064819 458011.78125 229.096893 179950.078125 233.091675 943456.875 234.147186 39991.792969 235.107422 70414.710938 235.180389 60434.390625 236.09108 993028.5 236.18248 48955.097656 237.123047 80935.929688 242.079712 97435.460938 243.110962 77785.8125 243.148743 1140779.875 246.07515 88493.242188 247.107452 303630.625 248.137146 56086.195312 248.16391 2400281.5 257.092224 81775.65625 257.164581 109042.53125 260.069244 37143.976562 260.091095 2752517.25 261.08609 66657.0625 261.159088 206957.171875 271.107544 31297.25 271.143311 83013.945312 277.117859 33982.589844 278.101379 198489.984375 285.126251 55323.65625 285.135712 47082.558594 285.158966 2576440.25 285.191528 67133.140625 289.126251 57942.636719 289.15387 2635539.75 293.112274 821257.625 303.142059 110180.09375 303.169525 5706893.0 313.155182 217815.265625 317.184692 64201.941406 321.178589 55703.273438 331.164001 362743.71875 345.180023 3580170.25 348.980743 30236.457031 349.174957 5177826.0 363.09729 94579.585938 363.190491 15515812.0 377.167511 55156.28125 391.186005 170833.234375 409.195587 3633931.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354467 PEPMASS=409.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H28N2O7/c1-12(2)9-15(19(26)27)21-14(11-17(23)24)18(25)22-16(20(28)29-3)10-13-7-5-4-6-8-13/h4-8,12,14-16,21H,9-11H2,1-3H3,(H,22,25)(H,23,24)(H,26,27) INCHIAUX=AYTFSSOVJGDIMM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:668 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354467 SCANS=11440 56.765079 89625.335938 64.255096 98840.960938 69.070534 159430.078125 73.029083 1324325.125 74.024353 180036.8125 86.024117 307984.5 86.096947 8843396.0 86.101196 108185.914062 86.102463 89329.164062 88.03978 250345.3125 89.023949 116344.351562 90.795738 92006.195312 91.054497 996923.25 91.403481 89667.78125 92.548927 279814.78125 96.044731 190416.40625 96.0812 697558.625 100.033157 188010.390625 100.039627 3226319.5 102.055153 307230.59375 103.05484 310197.9375 110.096283 112522.109375 112.112267 1514721.25 114.091423 123840.390625 120.080849 24723616.0 121.064873 1425821.75 124.075867 324236.5625 126.091202 164155.71875 127.20015 95752.203125 128.033951 666250.5 130.065247 188528.453125 130.122711 138434.453125 131.049103 1163481.625 131.697723 110563.328125 132.080627 782586.5 132.101837 280787.3125 135.080551 119655.015625 138.091095 3229926.25 142.086197 1823704.875 146.044586 10506080.0 146.061417 136009.328125 148.074783 179110.421875 156.101685 21001666.0 157.064362 248860.375 158.059738 356666.15625 158.117264 4295385.5 163.074982 2255692.75 166.085464 119594.65625 170.080948 136641.6875 172.075394 424742.125 174.112106 1736837.25 175.086838 153397.546875 176.070251 796525.3125 177.103882 121242.4375 178.086578 142252.34375 180.101578 31500190.0 180.134216 145170.296875 182.059692 631572.625 183.068008 119539.242188 184.096527 3369518.5 187.086288 257795.484375 188.142883 1691057.125 190.085922 525176.5 200.070282 11511445.0 202.092987 729236.0625 202.10701 33999352.0 202.145645 190407.875 205.095657 139131.1875 215.154434 321103.53125 218.080917 1035321.9375 220.097305 117023.375 228.065292 1081528.75 229.096207 566017.75 233.069 127708.84375 233.09169 2164790.5 236.091293 2520937.5 237.123169 202293.390625 242.080002 178849.421875 243.11203 213196.78125 243.12262 131607.984375 243.148621 2684383.75 246.076111 200934.859375 247.106903 724402.25 248.13768 186793.9375 248.163956 5941528.0 248.190262 108344.335938 257.090057 245569.59375 257.164215 144726.140625 260.091278 7556330.5 261.087006 235611.390625 261.15918 722078.9375 271.14389 264310.4375 278.102173 372614.5 285.159088 6882050.0 285.192078 186777.390625 289.125336 162944.140625 289.153961 7003536.0 293.11264 2426568.5 303.169586 14859849.0 304.153656 112094.421875 313.152374 568356.5625 317.185669 215574.0625 321.179901 156098.1875 331.163269 1093481.0 345.180145 10285299.0 349.175079 16693827.0 363.097046 258537.078125 363.190643 44579116.0 372.093475 98986.203125 377.171265 152114.625 391.185516 605021.625 409.195953 13096658.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354468 PEPMASS=431.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CC(C)C)C(=O)O INCHI=InChI=1S/C20H28N2O7/c1-12(2)9-15(19(26)27)21-14(11-17(23)24)18(25)22-16(20(28)29-3)10-13-7-5-4-6-8-13/h4-8,12,14-16,21H,9-11H2,1-3H3,(H,22,25)(H,23,24)(H,26,27) INCHIAUX=AYTFSSOVJGDIMM-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354468 SCANS=11441 52.084419 2245.119141 59.636669 2230.03833 60.483238 2335.093018 68.839844 2601.734863 70.355072 2901.626221 74.009438 2743.059082 76.10318 2563.510498 84.081253 4054.064453 88.039551 7057.637207 91.054657 31817.554688 92.058037 11659.620117 95.039879 2617.486084 105.07003 6012.246582 107.792397 4044.931396 119.077667 4720.330078 119.085632 64477.230469 120.080597 36624.761719 120.088913 39696.019531 121.084106 8374.279297 136.101669 5875.851074 136.111877 95340.25 137.059601 6142.947266 137.115356 47505.011719 151.075226 25682.480469 163.07515 5948.369629 164.324295 3008.591553 173.164536 31977.695312 175.08696 19396.371094 176.089691 8801.249023 180.099899 178912.5 181.104919 37914.691406 186.064743 3375.005371 200.07045 16424.232422 201.073669 11734.881836 202.083527 556005.5 212.068588 3665.734619 213.195587 7132.608887 213.739349 3267.190186 217.096924 5711.208008 218.1008 2937.560059 224.088974 51990.3125 234.148209 3093.726562 235.107422 51764.167969 236.110123 34216.324219 245.090805 7131.202637 245.185532 100217.039062 252.083389 9255.399414 252.158966 3657.207031 256.093536 29511.978516 258.073334 4035.165527 259.201385 3300.219482 260.092041 15181.182617 261.094177 10988.689453 263.104675 4386.321289 264.104614 4395.14502 271.105621 14485.692383 277.117157 12684.454102 278.12085 10347.541992 282.16922 14042.099609 295.128235 37009.625 296.131592 39885.910156 300.084259 43728.535156 302.548492 3450.656494 317.080994 5350.891602 317.110046 338862.25 371.15506 3059.335693 373.598969 3646.317383 385.174225 22202.845703 413.17218 4801.544434 431.17807 1104757.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354469 PEPMASS=341.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H24N4O5/c1-9(2)5-11(14(21)22)17-4-3-13(20)19-12(15(23)24)6-10-7-16-8-18-10/h7-9,11-12,17H,3-6H2,1-2H3,(H,16,18)(H,19,20)(H,21,22)(H,23,24) INCHIAUX=IYVNBUQLTYEEGK-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354469 SCANS=11442 53.30172 22505.285156 55.019051 30812.804688 56.682549 28553.082031 56.699772 22724.654297 75.718086 24835.861328 82.053726 65969.117188 83.060753 97860.226562 86.097237 40327.019531 87.651581 30571.197266 88.039841 1731444.125 88.044243 23413.109375 92.553078 61452.445312 93.045021 79179.195312 95.060707 243427.03125 95.761864 33591.988281 98.096573 222972.515625 110.071533 11365980.0 110.087227 79984.375 111.055473 28964.121094 112.086952 41447.488281 116.10743 56126.328125 122.070953 42591.226562 124.087067 97013.109375 136.086899 49416.667969 138.066116 416942.6875 140.106934 969322.875 144.090317 41047.625 144.093414 30506.53125 144.101791 1334606.5 146.07103 83763.28125 149.572159 28875.203125 150.986176 26760.699219 152.081665 3914033.0 156.050552 63475.035156 156.076614 10424563.0 158.117401 2288994.75 161.399475 28440.832031 164.061218 38104.957031 164.081665 2307717.0 166.097473 138906.90625 178.133759 60663.386719 180.076462 2636281.75 180.148926 185571.515625 182.092285 115193.007812 192.076523 637438.8125 192.149734 131039.960938 198.087097 3245073.25 204.107422 34146.289062 204.122803 2281118.75 204.713425 30808.525391 210.087051 7481485.0 216.149918 29447.386719 224.140213 64646.5625 227.113159 186154.984375 232.143616 50254.457031 249.170517 569856.5 251.186584 226173.921875 277.164978 217995.578125 293.491608 31944.851562 295.150452 92840.828125 295.175964 4779972.5 323.170471 176409.359375 341.181335 9964605.0 341.266266 67530.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016354470 PEPMASS=290.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23N3O5/c1-7(2)6-9(11(18)19)15-8(10(16)17)4-3-5-14-12(13)20/h7-9,15H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,20)/t8-,9?/m0/s1 INCHIAUX=FEANUVZFQWWZGM-IENPIDJESA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354470 SCANS=11443 56.27784 5415.434082 56.783958 12523.262695 58.366589 5664.567383 65.51313 6091.908691 68.284721 8033.763672 70.065826 583705.75 70.071541 10709.244141 72.932587 6356.95752 76.381233 6300.34668 77.803574 6785.239746 83.049873 9069.90625 86.096939 88001.289062 88.30864 7273.768066 92.552307 37687.644531 98.060669 18611.080078 103.686951 8276.677734 109.941643 6855.092285 110.362984 6650.114258 112.076149 19368.544922 113.071114 1134970.625 114.054916 38244.0625 116.070671 42075.523438 125.070663 13367.401367 127.086403 11858.448242 128.070602 30896.414062 132.102386 36493.800781 132.110504 7810.214844 138.127441 14870.286133 140.143158 15095.431641 159.076218 11468.186523 168.892441 7080.431152 171.075974 112589.71875 181.12085 11808.21582 181.133179 565969.6875 183.132339 12507.979492 183.148926 391380.5625 184.133118 240939.15625 198.150528 7304.831543 199.142532 7948.047852 201.160019 69699.9375 227.091797 40495.898438 227.102768 30407.638672 227.138535 5954872.0 227.184708 32069.751953 229.15448 82991.90625 230.138657 50544.0 244.165451 435138.5625 244.190628 17099.392578 247.16507 59700.691406 247.945236 7190.412598 255.133255 63636.75 272.159363 10473.280273 273.14389 2839455.5 290.102051 9341.785156 290.136993 12802.750977 290.17041 588698.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354471 PEPMASS=290.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23N3O5/c1-7(2)6-9(11(18)19)15-8(10(16)17)4-3-5-14-12(13)20/h7-9,15H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,20)/t8-,9?/m0/s1 INCHIAUX=FEANUVZFQWWZGM-IENPIDJESA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354471 SCANS=11444 55.05571 6173.125 56.783859 14211.139648 58.25452 7523.375 66.205673 7060.825684 68.28466 7130.057617 69.034218 6733.061035 70.065826 537218.8125 70.068848 5353.031738 70.071381 8859.681641 83.049828 9269.478516 86.096909 83279.484375 90.954781 7739.679199 91.054649 29438.705078 92.552597 7966.786621 98.06031 31734.025391 98.961884 6691.355957 112.075813 25263.619141 113.071121 1130892.625 114.055038 44488.410156 116.070686 45153.328125 118.589767 6296.851074 125.070793 22009.423828 127.08638 12114.56543 128.070618 24132.828125 132.101379 31689.408203 138.127228 14962.176758 140.143021 13233.90332 158.004715 7014.337891 159.076462 11106.041992 171.075958 101227.007812 181.133224 544598.25 183.13237 15323.695312 183.148895 379629.375 184.116425 12956.265625 184.132935 235188.84375 192.101746 38976.375 199.144547 13523.886719 201.159561 92137.171875 201.46106 6690.831543 226.155365 10452.219727 227.09198 44934.050781 227.102264 34262.644531 227.13855 6204203.0 227.185425 34860.648438 229.154388 107167.234375 230.138275 58194.253906 244.165436 527126.1875 247.165115 53551.585938 255.13353 82587.539062 272.161804 13134.126953 273.082916 26270.197266 273.14389 3341469.0 273.192383 14581.961914 273.205597 24248.855469 290.135834 13293.964844 290.170319 692022.25 313.226166 7234.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016354472 PEPMASS=290.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23N3O5/c1-7(2)6-9(11(18)19)15-8(10(16)17)4-3-5-14-12(13)20/h7-9,15H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,20)/t8-,9?/m0/s1 INCHIAUX=FEANUVZFQWWZGM-IENPIDJESA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354472 SCANS=11445 54.157101 10395.354492 56.78392 25629.724609 68.284866 21602.861328 69.070717 16945.150391 70.065826 1053711.375 83.049782 17248.654297 86.09697 163665.46875 86.674187 14300.825195 92.551453 30558.261719 93.591667 13311.578125 98.060257 32842.183594 112.075783 67886.273438 113.071136 2365557.0 114.055199 80814.625 116.070679 88654.226562 123.212227 14092.672852 125.070824 24384.410156 128.070465 37490.761719 132.101547 78154.960938 138.12767 21075.375 140.143311 20409.472656 159.07637 24900.449219 171.076065 201980.671875 181.121277 18870.3125 181.133209 1094281.375 183.132263 33241.917969 183.148956 885439.75 184.11647 34011.441406 184.132919 562786.0625 199.14418 23358.447266 201.159485 199411.234375 227.09166 89125.34375 227.102814 71539.523438 227.138565 12731987.0 227.185577 79129.15625 227.198044 30707.652344 229.15416 219108.96875 230.138229 120489.296875 244.165207 1105539.375 247.165054 112746.882812 255.13353 201603.609375 256.292511 15502.592773 272.159485 38626.179688 273.082581 53507.371094 273.143921 6869613.5 290.17038 1503562.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354473 PEPMASS=312.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23N3O5/c1-7(2)6-9(11(18)19)15-8(10(16)17)4-3-5-14-12(13)20/h7-9,15H,3-6H2,1-2H3,(H,16,17)(H,18,19)(H3,13,14,20)/t8-,9?/m0/s1 INCHIAUX=FEANUVZFQWWZGM-IENPIDJESA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1973 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354473 SCANS=11446 52.04406 10012.018555 67.715973 10100.357422 69.877998 10279.489258 73.461433 10888.62793 78.036774 18754.033203 85.402908 11728.408203 92.047501 34984.898438 92.549133 17251.748047 92.554771 22712.154297 137.068314 103781.851562 138.052307 1067819.875 153.063171 1478497.875 154.083481 158658.421875 154.094681 18434.173828 155.078796 200445.15625 164.03157 48274.605469 164.044525 12695.739258 171.467194 11444.597656 179.151459 300972.46875 180.073914 38707.878906 181.058044 804492.125 183.074081 32758.941406 187.437332 11554.90625 197.076462 21094.644531 198.047119 27910.738281 198.08461 4954734.0 203.84671 11176.850586 205.13118 31091.820312 206.116074 18366.291016 222.157272 430145.625 223.141876 41377.652344 249.121048 49303.507812 250.152008 71802.8125 251.113205 8282.080078 251.136032 453056.46875 252.120148 30391.792969 266.146942 416434.0625 269.14621 269590.28125 269.172974 14903.620117 294.14209 32137.732422 295.125793 1861214.0 312.078827 59165.636719 312.152222 8630485.0 312.210754 37058.890625 312.227997 55244.277344 325.849518 12994.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016354474 PEPMASS=277.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCC(O)CN)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O5/c1-7(2)5-10(12(18)19)14-9(11(16)17)4-3-8(15)6-13/h7-10,14-15H,3-6,13H2,1-2H3,(H,16,17)(H,18,19)/t8?,9-,10?/m0/s1 INCHIAUX=LIXWKAMWDMCYNE-KYHHOPLUSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354474 SCANS=11447 55.179031 1699.829224 56.050419 3334.168701 66.035561 1872.682373 68.832512 1620.028198 71.215668 1857.281006 73.714943 1808.947144 76.158203 1727.366455 82.065758 5965.228027 84.081108 8238.508789 86.096848 2944.644043 87.100563 2588.961426 88.513382 1816.452271 91.054733 3679.053711 92.057854 6614.723633 92.549057 2978.069336 92.553993 3082.301514 98.060417 4143.833496 99.044243 1907.759277 99.063568 2504.774414 100.069321 3303.436035 100.076027 66700.367188 110.060837 2446.325439 111.063637 3177.405029 128.07048 22287.662109 129.073975 7781.746094 130.06488 2613.221191 132.028915 3665.610596 137.070709 9213.869141 142.086472 2256.899414 144.065796 3804.702637 144.080261 4288.272949 145.068619 3850.468506 146.080627 7007.375977 146.096222 9059.211914 152.143234 2559.973877 156.065002 6272.375488 157.068558 9499.28125 161.096436 2144.96875 167.125504 5437.424316 168.137375 3974.974854 170.153488 4239.006836 171.120911 2424.689697 179.089752 4723.545898 184.13295 7597.499512 185.136337 26854.417969 188.070984 2578.173828 188.088638 2227.088135 196.132812 18991.763672 212.129211 2468.735596 213.130997 20624.236328 213.159317 33469.144531 214.143677 13099.626953 230.13768 12605.742188 231.141617 151066.875 231.169281 27645.925781 241.154648 2980.514648 242.138458 29553.533203 259.164642 19657.853516 260.199921 4124.587891 273.796417 2442.178467 277.146484 43557.167969 277.175354 52682.375 277.227173 7698.67041 277.273834 2352.651367 END IONS BEGIN IONS TITLE=CCMSLIB00016354475 PEPMASS=277.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@@H](CCC(O)CN)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O5/c1-7(2)5-10(12(18)19)14-9(11(16)17)4-3-8(15)6-13/h7-10,14-15H,3-6,13H2,1-2H3,(H,16,17)(H,18,19)/t8?,9-,10?/m0/s1 INCHIAUX=LIXWKAMWDMCYNE-KYHHOPLUSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354475 SCANS=11448 55.055168 2732.038818 56.050308 45846.066406 79.671478 2066.736572 82.065643 69316.6875 83.049713 4893.32666 83.068871 2447.870605 83.296043 2465.043457 84.076263 2959.271484 84.081306 75917.84375 85.723663 2176.826416 86.096977 17373.896484 86.800537 2449.239502 87.099983 4066.597168 88.039757 2400.974121 92.550667 12975.1875 98.060272 8871.833984 99.043968 2361.269531 99.063553 7658.229492 100.047394 3101.414062 100.075996 742910.4375 100.112396 4298.565918 101.059891 7896.369629 101.078903 3174.35498 102.091713 6679.605957 107.018677 2736.775146 110.060249 9839.020508 111.063408 3989.506348 112.075684 3131.297119 116.070877 6054.051758 119.085716 5228.835938 124.111893 6260.740723 124.678589 2587.939453 127.063057 5121.439941 127.13485 2731.229736 128.060257 4455.239258 128.070511 194960.203125 128.080322 5907.674316 128.237671 2664.806641 129.0737 17015.417969 132.029083 33473.425781 132.101547 15486.927734 133.105286 2827.695068 136.11203 6848.598633 140.069992 16200.932617 142.086365 10542.197266 144.065323 15090.097656 144.101013 2499.030029 145.068741 12233.023438 145.096954 9739.139648 146.07222 1686.030273 146.080994 93743.820312 146.095718 7453.507324 150.127762 3637.732422 152.143143 19669.679688 156.065216 21092.970703 157.068649 25458.041016 158.081146 7713.526367 158.117371 3093.61084 166.12262 5811.720703 167.125687 14681.21875 167.15477 4832.958984 168.137924 31763.253906 169.169312 12534.833008 170.117645 15551.998047 170.153519 27826.273438 174.076462 3549.926758 175.079086 3930.47876 184.132751 34555.910156 185.136414 91635.945312 186.076355 15791.332031 187.180618 6178.967285 188.090683 11905.550781 195.148773 4728.932617 196.116898 2832.401855 196.132874 186998.359375 198.148331 12848.942383 212.127869 10972.446289 213.131454 83334.171875 213.159836 344099.40625 214.125244 2783.481201 214.143188 144965.390625 230.138077 47229.855469 231.122208 5070.6875 231.142151 523703.53125 231.170181 319291.96875 241.154129 19437.294922 242.11702 4060.833252 242.138031 309130.1875 259.141296 4081.95459 259.164734 218136.859375 260.148468 16023.191406 277.113403 3581.852539 277.147186 166573.859375 277.175995 521989.125 285.028015 2723.693848 END IONS BEGIN IONS TITLE=CCMSLIB00016354476 PEPMASS=277.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)CC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O5/c1-7(2)5-10(12(18)19)14-6-8(15)3-4-9(13)11(16)17/h7-10,14-15H,3-6,13H2,1-2H3,(H,16,17)(H,18,19)/t8?,9-,10?/m0/s1 INCHIAUX=SJYDSERPZSHMPD-KYHHOPLUSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2788 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354476 SCANS=11449 55.179031 1699.829224 56.050419 3334.168701 66.035561 1872.682373 68.832512 1620.028198 71.215668 1857.281006 73.714943 1808.947144 76.158203 1727.366455 82.065758 5965.228027 84.081108 8238.508789 86.096848 2944.644043 87.100563 2588.961426 88.513382 1816.452271 91.054733 3679.053711 92.057854 6614.723633 92.549057 2978.069336 92.553993 3082.301514 98.060417 4143.833496 99.044243 1907.759277 99.063568 2504.774414 100.069321 3303.436035 100.076027 66700.367188 110.060837 2446.325439 111.063637 3177.405029 128.07048 22287.662109 129.073975 7781.746094 130.06488 2613.221191 132.028915 3665.610596 137.070709 9213.869141 142.086472 2256.899414 144.065796 3804.702637 144.080261 4288.272949 145.068619 3850.468506 146.080627 7007.375977 146.096222 9059.211914 152.143234 2559.973877 156.065002 6272.375488 157.068558 9499.28125 161.096436 2144.96875 167.125504 5437.424316 168.137375 3974.974854 170.153488 4239.006836 171.120911 2424.689697 179.089752 4723.545898 184.13295 7597.499512 185.136337 26854.417969 188.070984 2578.173828 188.088638 2227.088135 196.132812 18991.763672 212.129211 2468.735596 213.130997 20624.236328 213.159317 33469.144531 214.143677 13099.626953 230.13768 12605.742188 231.141617 151066.875 231.169281 27645.925781 241.154648 2980.514648 242.138458 29553.533203 259.164642 19657.853516 260.199921 4124.587891 273.796417 2442.178467 277.146484 43557.167969 277.175354 52682.375 277.227173 7698.67041 277.273834 2352.651367 END IONS BEGIN IONS TITLE=CCMSLIB00016354477 PEPMASS=277.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_alpha-Ketoisocaproic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)CC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O5/c1-7(2)5-10(12(18)19)14-6-8(15)3-4-9(13)11(16)17/h7-10,14-15H,3-6,13H2,1-2H3,(H,16,17)(H,18,19)/t8?,9-,10?/m0/s1 INCHIAUX=SJYDSERPZSHMPD-KYHHOPLUSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354477 SCANS=11450 55.055168 2732.038818 56.050308 45846.066406 79.671478 2066.736572 82.065643 69316.6875 83.049713 4893.32666 83.068871 2447.870605 83.296043 2465.043457 84.076263 2959.271484 84.081306 75917.84375 85.723663 2176.826416 86.096977 17373.896484 86.800537 2449.239502 87.099983 4066.597168 88.039757 2400.974121 92.550667 12975.1875 98.060272 8871.833984 99.043968 2361.269531 99.063553 7658.229492 100.047394 3101.414062 100.075996 742910.4375 100.112396 4298.565918 101.059891 7896.369629 101.078903 3174.35498 102.091713 6679.605957 107.018677 2736.775146 110.060249 9839.020508 111.063408 3989.506348 112.075684 3131.297119 116.070877 6054.051758 119.085716 5228.835938 124.111893 6260.740723 124.678589 2587.939453 127.063057 5121.439941 127.13485 2731.229736 128.060257 4455.239258 128.070511 194960.203125 128.080322 5907.674316 128.237671 2664.806641 129.0737 17015.417969 132.029083 33473.425781 132.101547 15486.927734 133.105286 2827.695068 136.11203 6848.598633 140.069992 16200.932617 142.086365 10542.197266 144.065323 15090.097656 144.101013 2499.030029 145.068741 12233.023438 145.096954 9739.139648 146.07222 1686.030273 146.080994 93743.820312 146.095718 7453.507324 150.127762 3637.732422 152.143143 19669.679688 156.065216 21092.970703 157.068649 25458.041016 158.081146 7713.526367 158.117371 3093.61084 166.12262 5811.720703 167.125687 14681.21875 167.15477 4832.958984 168.137924 31763.253906 169.169312 12534.833008 170.117645 15551.998047 170.153519 27826.273438 174.076462 3549.926758 175.079086 3930.47876 184.132751 34555.910156 185.136414 91635.945312 186.076355 15791.332031 187.180618 6178.967285 188.090683 11905.550781 195.148773 4728.932617 196.116898 2832.401855 196.132874 186998.359375 198.148331 12848.942383 212.127869 10972.446289 213.131454 83334.171875 213.159836 344099.40625 214.125244 2783.481201 214.143188 144965.390625 230.138077 47229.855469 231.122208 5070.6875 231.142151 523703.53125 231.170181 319291.96875 241.154129 19437.294922 242.11702 4060.833252 242.138031 309130.1875 259.141296 4081.95459 259.164734 218136.859375 260.148468 16023.191406 277.113403 3581.852539 277.147186 166573.859375 277.175995 521989.125 285.028015 2723.693848 END IONS BEGIN IONS TITLE=CCMSLIB00016354478 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-10(2)9-12(13(17)18)15-8-6-4-5-7-14-11(3)16/h10,12,15H,4-9H2,1-3H3,(H,14,16)(H,17,18) INCHIAUX=LTAUQGVAQCHUPE-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354478 SCANS=11451 50.20137 16064.651367 53.249111 17649.755859 53.2981 66655.25 53.300282 15883.832031 56.050591 19396.5625 56.42947 17022.267578 58.296791 16069.396484 58.62751 19318.121094 60.04533 41999.9375 64.799362 46716.183594 67.32856 19479.662109 69.070587 55141.667969 72.045029 226556.28125 73.076767 50377.816406 78.367104 17301.957031 84.081284 383236.15625 85.06517 19291.449219 85.083763 16835.613281 85.089722 15748.625977 86.096916 854801.5 88.405853 19673.601562 89.689667 18794.851562 91.054619 67346.429688 92.057869 39608.273438 92.553528 34102.578125 98.096977 112628.21875 99.567146 23144.652344 106.729622 20552.427734 112.112213 43776.125 113.060028 19680.953125 114.091507 35951.660156 119.085213 81208.273438 121.084084 21543.808594 126.09137 128481.765625 128.106949 1840328.125 128.114578 22733.417969 129.093033 36727.054688 129.102081 410575.375 130.064804 54890.125 130.086044 202556.71875 131.068237 48294.105469 132.101654 36080.84375 136.112335 98135.921875 140.844284 18321.628906 145.133881 20366.273438 146.117111 56411.878906 146.976242 22286.455078 147.112671 62503.828125 151.075241 214564.6875 152.078552 251590.375 153.102051 61028.605469 154.158768 2956465.5 154.185379 24808.878906 157.133514 70859.625 171.111816 29482.472656 171.148468 52141.503906 171.185211 188833.90625 172.095825 43270.335938 172.169113 34374.917969 177.049164 40047.367188 180.361389 21913.378906 189.122986 118715.164062 199.180283 82846.265625 200.164047 170832.09375 213.105286 32594.488281 213.1409 78115.078125 213.153107 199775.828125 213.161987 120578.476562 213.195724 31314530.0 213.229507 202415.328125 213.23822 245874.578125 213.249893 58100.960938 213.274399 29834.730469 217.19072 111918.71875 223.131454 49749.507812 241.190674 29193.417969 242.175461 93233.882812 259.155182 217436.90625 259.201111 16888962.0 259.245972 103009.921875 259.257721 140660.84375 259.274445 38539.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016354479 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-10(2)9-12(13(17)18)15-8-6-4-5-7-14-11(3)16/h10,12,15H,4-9H2,1-3H3,(H,14,16)(H,17,18) INCHIAUX=LTAUQGVAQCHUPE-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354479 SCANS=11452 51.621361 65459.3125 53.29818 164483.09375 60.045158 128211.851562 61.904621 70705.179688 69.070717 87091.695312 72.045021 342577.0 78.94532 70774.90625 84.0812 327361.625 84.213852 68798.734375 86.096962 1888764.125 92.552094 124627.03125 97.069847 67356.25 98.096802 214873.171875 112.112396 186559.4375 128.106903 4672150.5 145.133377 156639.546875 154.158737 7176025.0 157.133331 145847.734375 169.925751 75271.171875 170.426559 78413.71875 171.148132 87781.890625 171.185181 367934.34375 175.962234 73620.648438 178.430679 94087.125 200.16449 420906.34375 213.10498 91294.28125 213.153091 598167.125 213.162079 277617.625 213.195694 80472128.0 213.237946 516061.71875 213.250015 219297.546875 259.144257 254744.1875 259.20108 33780380.0 259.257965 198103.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016354480 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-10(2)9-12(13(17)18)15-8-6-4-5-7-14-11(3)16/h10,12,15H,4-9H2,1-3H3,(H,14,16)(H,17,18) INCHIAUX=LTAUQGVAQCHUPE-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354480 SCANS=11453 53.29813 233858.46875 57.810551 88514.671875 60.045181 178251.796875 64.799133 104285.328125 69.07061 205299.671875 72.04509 667918.0 84.081223 468050.5625 86.096931 3047018.5 86.518829 74848.171875 92.548393 179193.90625 92.554466 246507.71875 98.096802 468467.3125 112.112267 235413.25 125.015602 89622.6875 125.025269 92162.054688 126.091118 89459.742188 128.106934 6013217.0 128.114822 71569.601562 128.363174 83967.65625 132.101257 131583.8125 154.158798 9999069.0 154.168198 184838.46875 154.17189 210276.484375 157.13327 320117.1875 171.14978 118730.382812 171.185883 736877.9375 200.164093 492806.0 201.646179 82304.695312 213.116272 147851.9375 213.153122 760325.75 213.162613 502947.46875 213.19574 113799712.0 213.229355 793420.75 213.238113 780288.1875 213.249939 232066.34375 259.144257 373111.5 259.155182 198954.296875 259.201141 49460200.0 259.257812 369717.25 276.952454 89957.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016354481 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-10(2)9-12(13(17)18)15-8-6-4-5-7-14-11(3)16/h10,12,15H,4-9H2,1-3H3,(H,14,16)(H,17,18) INCHIAUX=LTAUQGVAQCHUPE-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354481 SCANS=11454 51.177952 2009.345947 65.905487 1779.589355 85.452904 2173.435547 92.5541 7367.302246 93.949142 1788.985352 120.080612 2312.903564 120.654671 1982.558228 132.080307 2086.922363 137.058945 4016.997314 140.162506 2092.892578 144.080475 6002.254395 145.132843 2901.075439 146.059784 2277.872314 151.075302 6096.406738 164.070541 6049.677734 167.115189 283051.25 206.117493 14402.231445 235.177292 13527.894531 242.185898 2552.0625 263.174286 3898.565674 264.158661 6469.574219 276.551361 1942.13623 281.182922 270476.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016354482 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)4-8(10(14)15)12-9(11(16)17)5-18-7(3)13/h6,8-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1 INCHIAUX=ZRGIEQVTSUETSF-GKAPJAKFSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354482 SCANS=11455 54.034882 13954.995117 56.050301 12823.813477 60.04528 14749.675781 69.070587 49695.054688 72.044922 28451.34375 73.029137 22876.298828 83.086067 68535.570312 84.081299 24044.566406 85.156647 12550.295898 86.097023 89808.28125 87.044449 48877.976562 88.03978 183931.578125 88.358253 14144.696289 92.551033 22874.978516 96.0448 31047.166016 96.081047 74706.375 100.039597 1037888.875 102.055168 21812.144531 103.038933 33989.445312 110.096603 366277.65625 113.071198 24171.771484 114.055206 34156.195312 118.049889 167347.453125 118.064697 26435.292969 126.09124 39803.71875 128.034302 74362.164062 128.106918 607490.4375 131.033783 804595.375 131.043808 34743.300781 136.075851 14553.745117 138.090927 48859.042969 142.049423 14707.617188 146.044601 163889.203125 146.117264 39602.265625 156.1017 6411077.0 156.128052 50049.984375 160.059891 146073.96875 170.102768 25801.382812 170.117264 350595.8125 174.112183 3755112.0 184.096329 117076.023438 188.128143 78307.773438 199.015076 56524.117188 199.107483 124034.65625 202.107025 5559901.0 202.145874 49491.8125 216.042114 331680.1875 216.122665 5955863.5 220.117462 1076989.0 232.267197 14398.460938 244.11647 55785.722656 245.113556 84972.96875 262.12793 2864220.0 262.254211 16364.168945 277.378693 13285.275391 END IONS BEGIN IONS TITLE=CCMSLIB00016354483 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)4-8(10(14)15)12-9(11(16)17)5-18-7(3)13/h6,8-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1 INCHIAUX=ZRGIEQVTSUETSF-GKAPJAKFSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354483 SCANS=11456 50.526199 6491.393555 54.034771 10510.185547 60.045189 8233.638672 68.050308 13743.649414 68.413277 7475.129883 69.070381 31735.560547 72.045143 12113.817383 73.029213 10351.092773 83.086014 37153.675781 84.081192 11549.864258 86.096832 41406.347656 86.599747 4926.470703 87.044456 15640.686523 88.039719 78570.671875 92.553101 19608.738281 96.081123 34405.257812 100.039627 454571.78125 102.055183 10311.245117 103.039383 8724.520508 110.096649 153226.75 112.112198 6619.241699 113.26696 5790.189453 114.055313 14829.223633 118.050018 80829.132812 126.091377 24039.173828 128.034042 34369.226562 128.097412 12251.448242 128.106949 243937.0625 131.033752 383498.1875 131.043884 12242.429688 138.091263 24012.726562 143.650894 5177.442871 146.044708 78962.679688 146.117004 15412.836914 152.394211 5699.913086 156.101715 2953220.0 156.128082 19008.789062 160.059952 67042.546875 166.700806 6709.695312 170.117279 163134.203125 174.08194 10948.530273 174.112213 1745263.5 179.973495 7596.609863 181.402039 5725.465332 184.096603 65375.929688 188.127594 29786.003906 192.788315 5549.026367 197.983505 42826.867188 202.10704 2556880.75 202.146103 16919.349609 204.065063 13024.135742 205.345795 5517.367188 215.99437 47451.953125 216.080292 15618.03418 216.122681 2528790.25 217.545135 6014.746582 220.117523 474418.09375 220.149155 8150.858887 244.117447 18376.361328 261.178009 5572.293457 262.127991 1224971.5 262.251129 7058.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016354484 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)4-8(10(14)15)12-9(11(16)17)5-18-7(3)13/h6,8-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1 INCHIAUX=ZRGIEQVTSUETSF-GKAPJAKFSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354484 SCANS=11457 50.52623 9386.777344 54.029831 11697.681641 54.03471 17527.238281 54.920971 7648.617676 58.102402 7915.103516 60.045368 11848.414062 68.050323 13527.916992 69.070427 40013.699219 72.045242 11298.34668 73.029213 10331.441406 83.086121 52260.625 84.081306 14932.365234 86.097038 58355.488281 87.044533 27650.644531 88.039772 105541.984375 92.549667 37912.265625 92.609497 10075.806641 96.081093 46444.769531 100.03965 718090.25 100.049339 13976.454102 102.055183 10289.764648 103.039093 26968.435547 110.089088 6992.888672 110.096619 227857.15625 112.112633 9877.376953 113.071053 26868.917969 114.055481 21121.318359 115.178436 10114.460938 118.04995 120329.070312 126.091011 24125.779297 128.034317 56217.128906 128.097412 19298.886719 128.106979 366019.75 131.033829 507686.34375 131.043854 18747.457031 137.606552 10567.50293 138.09111 40869.832031 146.044678 89334.757812 146.117249 25000.453125 153.102066 23595.730469 156.10173 4337151.5 156.127991 31420.171875 156.135635 14812.368164 160.060211 120582.882812 170.117371 259265.109375 174.112244 2455547.25 184.096542 101876.90625 188.127838 39053.097656 199.107895 106501.765625 202.067734 28433.5 202.107086 3687269.0 202.146103 25709.601562 216.042038 23516.246094 216.122726 3685457.25 220.117538 719325.125 220.149384 12726.612305 244.117737 22993.714844 244.946487 11768.236328 245.112427 74476.875 251.148712 9811.151367 262.128021 1865407.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354485 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)4-8(10(14)15)12-9(11(16)17)5-18-7(3)13/h6,8-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1 INCHIAUX=ZRGIEQVTSUETSF-GKAPJAKFSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354485 SCANS=11458 50.526249 3847.85376 54.032509 2469.586914 54.034809 6636.837891 55.055111 2940.014404 55.946541 2208.456299 60.045071 4666.904785 64.840439 2521.951416 68.050232 8417.96875 69.070518 17792.216797 70.029572 2457.4646 71.982674 9680.495117 72.044983 8232.619141 73.029213 5717.836426 73.944153 2405.75293 83.085983 25740.869141 84.081306 9974.996094 85.019127 19405.949219 86.096977 27420.0625 87.04454 13431.057617 88.039787 60418.027344 90.977173 36098.832031 92.549889 15090.655273 96.081192 27202.451172 98.051239 2489.166016 98.096916 4432.209473 100.039673 325401.34375 100.044899 3561.537354 102.055588 8029.697754 103.039284 14117.286133 110.096649 103309.125 112.112137 5249.134277 114.055252 10466.279297 116.034149 5019.125 118.050003 49022.183594 118.058144 4324.997559 120.965973 7625.660156 126.091377 13195.651367 128.034302 17507.232422 128.106964 180151.359375 130.086319 6397.541016 131.033829 249436.21875 132.002991 4906.742676 132.065567 4027.63916 138.090958 26666.970703 146.04451 60392.027344 146.117157 11970.131836 156.074997 14472.514648 156.081345 7214.148926 156.101746 2011638.875 156.128036 15464.708008 158.963745 6335.006836 160.060196 39135.429688 170.117294 88474.359375 174.080841 9553.4375 174.088394 6185.853516 174.112259 1364768.25 174.143295 8404.958008 184.096588 46855.589844 188.128586 16418.011719 192.026169 3491.510254 194.028992 6540.242676 202.067886 13582.663086 202.077148 7741.382812 202.107086 1811666.625 202.14592 12610.569336 202.157013 4740.851562 207.957016 6668.901367 216.080093 7541.026855 216.122757 1476058.5 220.117584 413771.40625 221.075409 5183.426758 244.117371 22477.255859 262.128082 829753.1875 262.18515 7304.249023 END IONS BEGIN IONS TITLE=CCMSLIB00016354486 PEPMASS=284.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CC(C)C)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)4-8(10(14)15)12-9(11(16)17)5-18-7(3)13/h6,8-9,12H,4-5H2,1-3H3,(H,14,15)(H,16,17)/t8?,9-/m0/s1 INCHIAUX=ZRGIEQVTSUETSF-GKAPJAKFSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354486 SCANS=11459 50.975761 1859.99646 64.592979 2144.372314 71.026787 3261.734131 71.982727 39205.394531 83.010818 14203.90332 85.019051 41593.761719 86.01548 31307.175781 86.096718 2808.64624 90.977127 118571.960938 92.552017 7670.67627 95.01136 2522.371582 96.06823 3562.344482 110.071404 11961.251953 111.074913 7591.021973 112.112419 19449.998047 115.411873 1895.791382 124.036682 3213.849609 124.086853 8637.134766 134.093811 12918.416992 136.109528 16187.40625 146.117599 8574.678711 147.120529 9833.40625 148.034378 17266.027344 152.031601 79955.695312 152.067978 4588.348145 152.081528 6281.774902 153.016205 4511.155273 153.084671 7047.368652 156.07663 7231.107422 157.079758 7827.408203 158.117096 11347.393555 158.963638 37680.667969 162.088562 6240.757812 170.042114 51349.71875 175.033768 9739.727539 177.049393 18211.101562 178.083542 23011.941406 178.646866 2336.19751 180.099228 81442.671875 189.067352 7771.305176 194.07872 3330.134277 196.094177 44817.976562 198.086716 7970.197266 199.091324 13754.272461 202.044876 5659.540039 202.45491 2476.600586 206.078018 13077.208984 207.956375 38073.398438 210.087387 3749.384277 211.09053 8521.025391 220.093872 6766.881348 220.993469 7282.108398 221.989731 5698.479004 224.08902 126816.914062 238.104172 29975.021484 242.099152 3239.146973 247.478851 2350.440186 248.087708 2849.540039 266.069794 4700.02832 266.099548 182202.453125 266.128937 6016.17041 284.045532 5984.007812 284.109985 1005311.5625 284.159698 16411.742188 284.177643 18621.478516 284.330109 6550.531738 294.883942 2382.580566 297.521973 2679.301758 307.103394 2303.737061 END IONS BEGIN IONS TITLE=CCMSLIB00016354487 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)(C)Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-12(2)10-14(15(18)19)17-16(3,4)11-13-8-6-5-7-9-13/h5-9,12,14,17H,10-11H2,1-4H3,(H,18,19) INCHIAUX=RAIDUVNYIMTMQI-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354487 SCANS=11460 51.02388 2160.732666 57.070782 15167.082031 57.073078 3188.081299 58.96711 2260.016602 60.214142 2219.755859 62.98209 2572.158203 63.26667 2009.960449 71.086182 26751.310547 77.039146 2630.945557 79.467499 2530.917725 82.185059 2387.475586 84.081268 4203.972168 85.101631 37507.316406 86.096916 135271.609375 86.101051 1918.465088 91.054657 618440.0 92.549828 7841.428711 92.555038 2934.274414 93.070282 6070.75 103.054207 21279.988281 105.07016 92058.867188 119.085587 428708.53125 120.062523 11457.698242 120.080833 1612020.875 120.094742 9636.179688 120.098686 8972.740234 120.192688 2764.404297 121.064972 4013.763672 132.08049 8880.414062 134.096115 60576.796875 135.080017 4231.803223 146.10553 6356.068359 146.11731 155782.890625 146.134705 3600.686768 148.111771 47025.734375 148.875397 2647.723145 150.091156 3904.611572 151.075348 4625.875977 160.132812 43527.914062 162.127686 4181.932129 163.075745 3749.898926 172.13324 3518.265137 180.101669 25971.759766 184.110397 3462.91748 186.12735 42842.34375 190.158997 3557.321289 191.516083 3929.837891 204.138168 4326.686035 204.14183 5573.626953 204.154861 6729.534668 204.174377 291370.25 204.194702 5595.060547 208.132584 3674.445312 219.173676 8121.814941 225.205368 2913.270508 228.17511 4437.274414 246.148346 113639.320312 246.182877 41958.011719 246.2211 1541684.5 246.261185 8153.08252 246.273743 10925.173828 264.024567 4906.482422 264.19519 846416.625 264.231262 765967.3125 264.252991 17703.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016354488 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-10(2)8-12(14(17)18)15-9-13(16)11-6-4-3-5-7-11/h3-7,10,12-13,15-16H,8-9H2,1-2H3,(H,17,18) INCHIAUX=NLFMVKPSLPFNOJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354488 SCANS=11461 50.71748 60299.003906 56.906429 62082.355469 58.53624 148760.59375 68.370644 57796.335938 69.070534 307940.625 71.086159 77418.429688 74.168503 70504.953125 77.039383 87883.71875 81.070419 108876.109375 86.096909 8741560.0 91.054588 608224.8125 92.54908 98214.070312 103.054764 289419.53125 104.06308 89090.835938 105.070107 16725034.0 105.084587 111102.28125 117.057587 167162.890625 117.070007 313104.34375 118.065453 321653.875 119.072998 8814084.0 120.080994 1498772.5 121.064827 1311001.0 129.069687 665111.375 130.064316 86688.71875 131.072205 74811.765625 132.080612 12835151.0 143.085342 138571.09375 145.101059 98213.359375 146.096252 1820281.5 151.076248 95072.039062 154.022141 81801.234375 159.115936 191417.703125 171.116089 165346.109375 176.105911 127125.789062 177.110199 461539.28125 178.073944 116661.726562 178.085907 5393379.5 188.108246 363892.8125 188.143036 49974408.0 188.171249 127229.882812 188.178482 397942.34375 206.153534 3584318.0 206.173111 156849.171875 216.1362 107133.609375 234.099564 374214.25 234.148361 62201912.0 234.186295 229590.046875 234.197632 414636.0 252.158875 6133402.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354489 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-10(2)8-12(14(17)18)15-9-13(16)11-6-4-3-5-7-11/h3-7,10,12-13,15-16H,8-9H2,1-2H3,(H,17,18) INCHIAUX=NLFMVKPSLPFNOJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354489 SCANS=11462 55.507832 32341.910156 58.53627 71141.109375 69.070663 138387.265625 74.35305 38555.296875 86.096939 4492346.0 86.101357 69480.34375 91.054512 225191.296875 92.549973 63439.90625 103.054443 97330.59375 105.070137 8844069.0 105.075653 140489.125 117.057289 95133.953125 117.069557 109684.851562 118.065567 139824.34375 119.073029 4387595.0 120.080856 706520.0625 121.064873 598579.1875 129.069656 268028.625 130.064835 71308.664062 132.080658 6488014.0 143.085861 63129.394531 145.100662 77423.140625 146.096298 824127.6875 146.107925 52897.71875 151.074875 109155.335938 159.116318 75805.75 171.115601 84509.640625 176.106445 229573.640625 177.110245 1036093.3125 178.085983 2776791.75 188.10817 160791.609375 188.143082 26005596.0 188.171188 149750.53125 188.177979 171926.703125 206.153534 1978288.0 206.172897 66152.171875 234.098923 190793.609375 234.148422 31997720.0 234.18602 176707.640625 234.197205 208064.484375 252.158966 3130903.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354490 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO3/c1-10(2)8-12(14(17)18)15-9-13(16)11-6-4-3-5-7-11/h3-7,10,12-13,15-16H,8-9H2,1-2H3,(H,17,18) INCHIAUX=NLFMVKPSLPFNOJ-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354490 SCANS=11463 54.75584 113493.40625 58.53619 393235.6875 65.859413 124650.921875 69.070671 495127.46875 77.039574 211402.03125 79.055397 164672.046875 81.070396 210298.625 86.006912 154495.421875 86.096939 20341518.0 86.10096 353923.71875 87.032433 120767.25 91.054527 1295088.75 92.553703 533074.5625 96.080994 190760.5 96.438889 165101.359375 96.446091 125919.429688 103.054848 540247.75 105.055527 204063.796875 105.070137 39797448.0 117.069763 808522.0 118.065392 638577.125 119.073013 21599272.0 120.080902 4329068.0 121.064903 2729123.5 123.762482 137855.359375 128.78006 161232.609375 129.069504 1185903.5 130.065063 188763.484375 131.085144 211171.96875 132.080658 30231484.0 143.085068 362818.84375 145.100784 212271.78125 146.096298 4049808.5 146.107788 226049.140625 159.116348 414018.71875 171.116287 374233.78125 178.085938 12814239.0 188.108231 737356.0625 188.115082 730175.125 188.143082 115394344.0 188.171188 540301.3125 188.178375 802817.0625 206.15358 7586258.0 206.173401 300053.4375 234.09964 796764.625 234.148422 134716304.0 234.186142 656318.5625 234.197327 863589.0625 252.158875 12695041.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354491 PEPMASS=256.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO6P/c1-6(2)5-7(8(10)11)9-3-4-15-16(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14) INCHIAUX=BRWYSMLDJYIYHP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354491 SCANS=11464 56.050289 60429.859375 67.512253 7825.136719 68.434998 7764.522949 69.070663 21654.476562 70.065887 29172.222656 72.045097 69972.546875 73.029053 91379.546875 74.060753 114133.15625 82.934624 8014.837402 83.086014 21941.15625 85.80616 8989.173828 86.096931 33313.019531 86.785896 7111.321777 92.553864 17038.341797 95.178253 8886.455078 96.081139 14180.861328 97.065102 35504.320312 98.060371 37090.671875 99.337784 6993.103027 102.05542 64070.84375 112.11232 1855457.0 116.070534 11327.135742 130.122574 82990.148438 140.09549 10019.387695 140.106827 425634.8125 140.117859 17168.320312 147.166031 7705.057617 154.946777 7648.125 158.089951 62274.652344 158.117401 9846205.0 158.144684 61405.296875 158.159348 14081.472656 210.088669 1526611.875 231.0625 10133.225586 248.281815 9764.454102 256.093994 1152808.375 256.122284 14430.349609 256.299072 19057.794922 END IONS BEGIN IONS TITLE=CCMSLIB00016354492 PEPMASS=278.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H18NO6P/c1-6(2)5-7(8(10)11)9-3-4-15-16(12,13)14/h6-7,9H,3-5H2,1-2H3,(H,10,11)(H2,12,13,14) INCHIAUX=BRWYSMLDJYIYHP-UHFFFAOYSA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354492 SCANS=11465 62.110828 2884.150146 69.517464 2966.397705 69.622963 3271.124268 70.065964 3584.198486 72.540001 2650.453613 73.028778 3370.76416 74.060707 5236.089355 79.736923 2828.338623 92.552437 3337.472168 100.076027 9568.874023 101.079468 9673.893555 112.112251 69054.304688 120.080917 7665.720703 120.966171 713354.375 130.122391 7418.476074 138.976425 18131.199219 140.106674 16632.322266 146.9814 4619.578125 152.104446 92001.429688 158.11734 340691.21875 161.992035 6062.898438 164.007996 171050.53125 164.306808 2963.747559 176.128784 4593.937012 180.066452 18970.816406 180.073013 11566.790039 180.099182 2190110.25 180.132217 12977.586914 184.133514 6102.85791 197.136383 5928.257324 198.109787 83023.21875 214.162781 6646.653809 218.102386 4864.424316 221.126129 6277.288574 232.070618 84765.96875 232.120834 3610.416992 232.143784 16481.701172 232.174133 4351.013184 243.141251 7795.462891 260.168457 8708.713867 260.236938 5110.020508 278.013763 8140.900391 278.075897 1282397.375 278.141296 8409.90625 278.175079 18371.566406 278.247681 5792.575684 END IONS BEGIN IONS TITLE=CCMSLIB00016354493 PEPMASS=314.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H20NO8P/c1-5(2)4-7(9(12)13)11-8(10(14)15)6(3)19-20(16,17)18/h5-8,11H,4H2,1-3H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7?,8+/m1/s1 INCHIAUX=MTNJVAPCCZKVQY-QUFPSDLASA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354493 SCANS=11466 59.049801 2585.846191 69.070618 2341.853516 76.262177 2088.0354 81.070213 2199.181641 86.089363 1976.926514 88.039543 2474.633545 92.486671 2372.036865 92.549896 4622.047363 92.554688 2378.983398 100.039597 3451.001221 101.096184 4594.355957 107.502739 1999.965088 110.096329 7053.44873 114.055161 38523.050781 116.034126 2399.591309 128.106705 7053.197754 138.091019 7390.967285 142.049667 5316.912109 142.12236 9077.713867 156.101685 82949.710938 156.114655 3640.695312 160.060196 8310.255859 170.102859 4712.802734 170.117218 72533.445312 184.096817 15934.887695 188.127823 7611.468262 191.635788 2207.10083 216.122681 315477.96875 249.603638 2283.564697 254.078354 11456.637695 255.895416 2288.745361 268.094513 3588.31665 279.231445 5051.979004 297.243835 2809.471191 297.277954 3795.593018 314.09845 18717.660156 314.156769 3631.677002 314.303345 6193.878906 314.338348 3015.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354494 PEPMASS=314.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H20NO8P/c1-5(2)4-7(9(12)13)11-8(10(14)15)6(3)19-20(16,17)18/h5-8,11H,4H2,1-3H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7?,8+/m1/s1 INCHIAUX=MTNJVAPCCZKVQY-QUFPSDLASA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354494 SCANS=11467 51.149288 1532.019165 56.944672 2018.35022 77.399727 1941.052002 90.586647 2176.492676 96.080963 7243.682617 100.039612 5904.793457 100.946487 2131.336426 102.055191 4522.411621 110.096542 8517.171875 114.054993 4985.422852 128.070602 2610.97876 128.106888 4801.10498 132.065826 1916.835693 138.091187 5094.693848 139.867584 1967.798706 156.101501 5432.78125 160.060181 4529.897461 170.117188 95284.78125 175.632294 2344.178711 178.053253 3514.616211 179.023682 2012.015015 188.127945 44433.785156 198.111191 3503.02832 216.122635 182748.734375 219.090042 2187.003418 268.094696 12328.0625 268.354431 2238.832764 279.230835 2945.341553 297.278564 4679.391113 314.099243 9656.790039 314.306 3865.694824 314.340942 2785.82251 END IONS BEGIN IONS TITLE=CCMSLIB00016354495 PEPMASS=314.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_alpha-Ketoisocaproic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H20NO8P/c1-5(2)4-7(9(12)13)11-8(10(14)15)6(3)19-20(16,17)18/h5-8,11H,4H2,1-3H3,(H,12,13)(H,14,15)(H2,16,17,18)/t6-,7?,8+/m1/s1 INCHIAUX=MTNJVAPCCZKVQY-QUFPSDLASA-N PUBMED=alpha-Ketoisocaproicacid_Amine_batch3_P3_E10.mzML:scan:2449 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354495 SCANS=11468 53.21896 1715.087646 54.82127 1905.351196 64.681938 2492.500977 69.070374 4184.400879 79.466652 1837.959717 84.237267 1838.821045 88.039909 2737.681885 100.039612 4964.993652 101.096184 3766.01709 105.099648 1782.893677 109.101593 2809.950684 110.096413 4349.138184 114.055199 16669.910156 128.106842 4176.696289 138.090912 4784.777832 155.595032 2062.668213 156.101715 62269.414062 160.06012 6975.739258 170.117233 29407.666016 184.0961 14391.113281 188.127686 7770.98877 191.14357 2079.840332 200.089874 3105.071289 216.122696 198321.359375 223.352875 2384.575195 254.077332 5149.953613 279.230988 3841.664307 297.129822 5771.592773 297.242188 2702.895264 297.2771 5035.885254 314.100403 16775.316406 314.157776 14126.245117 314.305237 4493.005859 314.340271 2724.807617 320.604645 2444.571289 END IONS BEGIN IONS TITLE=CCMSLIB00016354496 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=XYSQWVYYRPQNPB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:3008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354496 SCANS=11469 51.25766 2019.178955 52.42873 1687.737793 53.818508 1658.285278 54.878349 1764.354492 61.514271 1913.067627 82.065941 4084.743652 89.943398 2054.756104 91.055 2159.69751 92.552353 8265.375977 96.081352 12884.996094 98.060532 80914.21875 98.98439 1963.505737 99.044487 5319.706543 101.333229 1866.281128 110.059891 3606.525879 116.070831 11655.00293 117.054237 2591.539062 124.066544 3065.661133 124.075844 99318.78125 128.070648 19567.199219 132.080719 3276.166992 142.086243 235200.5625 145.031921 2853.118896 148.056229 3323.129883 152.070709 9285.5 156.065598 18378.029297 170.081055 377635.34375 174.072891 4951.516602 175.080978 2713.458496 176.087265 18557.240234 187.079514 2870.055664 188.056747 4942.182617 188.091675 800115.8125 188.119217 2495.181396 188.125732 4478.45166 198.076096 11899.05957 216.119202 17916.283203 234.097092 189480.125 234.129654 62360.933594 234.14653 1767.699097 234.220596 2173.77124 247.548904 2014.974243 254.639175 2426.302002 END IONS BEGIN IONS TITLE=CCMSLIB00016354497 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(8(13)14)10-6(9(15)16)3-2-4-7(11)12/h5-6,10H,2-4H2,1H3,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=XYSQWVYYRPQNPB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354497 SCANS=11470 53.76297 1710.345215 54.06506 1633.920654 58.66935 1498.75769 61.535461 1742.607178 70.065536 2063.557373 70.688477 1715.572876 84.058594 1806.921997 90.055206 2001.673706 92.549004 3079.312744 92.553993 4277.058594 95.005363 2100.13208 96.081146 7673.424805 98.054451 3231.011719 98.060493 40871.519531 99.044632 3442.501709 103.720543 1888.974243 110.130363 1926.71875 116.071037 5716.643066 119.099632 1853.30249 124.06633 2721.040283 124.075783 41112.917969 128.070633 5444.210938 130.860947 1994.893555 132.080734 3150.827637 142.086227 105125.59375 142.097504 4501.658691 148.055801 4747.07666 152.070541 3212.870361 156.065735 3237.551025 157.433487 1892.117188 170.081039 191794.4375 174.072113 6639.79834 175.080429 2786.182861 176.087921 16324.507812 188.091644 329262.03125 198.076248 5307.427246 216.119629 19474.966797 217.118164 2455.224854 234.078354 1719.828613 234.096954 93529.867188 234.129456 66985.320312 234.146545 2329.175049 234.221619 3172.885742 END IONS BEGIN IONS TITLE=CCMSLIB00016354498 PEPMASS=319.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-12(14)15-6-2-4-8(11(21)22)16-7(10(19)20)3-1-5-9(17)18/h7-8,16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H4,13,14,15) INCHIAUX=RRKNLQQTRKQYIT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354498 SCANS=11471 56.3773 4117.421387 60.056561 68743.289062 65.739349 5022.868652 69.189667 4270.40918 70.065887 85060.796875 72.081352 16177.041992 79.78936 6894.157227 80.606377 4509.459961 85.076233 5824.720703 87.07988 23802.859375 92.553543 7048.959473 97.076317 11868.115234 98.060463 15777.179688 99.293488 4681.772949 100.075897 5833.01416 110.06028 13490.617188 110.096733 6576.463379 112.087212 46487.996094 113.071297 41808.027344 114.102798 58980.625 116.070908 62961.890625 118.766258 4627.455078 126.7285 6022.348145 128.070572 28224.757812 130.097519 263656.21875 131.129272 16065.226562 138.054596 35841.40625 144.065567 23030.998047 154.085983 22938.080078 156.06543 48257.636719 157.107895 5750.154785 158.092361 129445.109375 160.108063 11337.630859 168.101654 15267.368164 170.117584 104842.289062 174.075775 18183.166016 174.110931 64758.890625 175.118912 296239.03125 175.134384 12329.351562 184.060226 64149.945312 193.097351 9965.588867 195.113052 48295.761719 196.096771 14211.373047 197.129089 9554.237305 198.112457 15856.017578 213.123367 25663.960938 214.107208 502822.71875 216.121948 26554.488281 229.165726 18941.236328 239.101807 20169.265625 241.118423 22799.431641 242.101364 27006.984375 256.129547 11314.53125 257.113708 26244.783203 257.161896 6646.640137 258.143616 6099.984863 260.112732 108665.78125 267.098694 9045.941406 273.145935 22272.470703 275.17392 6170.254395 277.138336 6137.912598 301.149841 47652.015625 302.133911 48194.382812 319.160858 1816753.875 319.23764 11990.930664 END IONS BEGIN IONS TITLE=CCMSLIB00016354499 PEPMASS=319.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-12(14)15-6-2-4-8(11(21)22)16-7(10(19)20)3-1-5-9(17)18/h7-8,16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H4,13,14,15) INCHIAUX=RRKNLQQTRKQYIT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354499 SCANS=11472 50.28516 5569.508301 53.264118 5883.944824 54.968578 5950.539551 55.318451 7143.09082 60.053982 10094.816406 60.056499 117414.460938 61.017681 6793.401855 64.15696 7284.066406 64.757133 8970.84668 70.065857 109193.023438 72.081383 22331.007812 79.788963 7912.547363 87.079659 31909.144531 87.408127 7689.160645 92.552719 30583.232422 97.076141 8729.418945 98.060333 24217.021484 103.167107 7570.347656 109.781502 7780.628906 110.060333 23461.644531 112.087242 68016.335938 113.071037 52309.144531 114.102928 75600.273438 116.070923 77398.875 128.070892 59090.378906 130.097488 404449.8125 131.129089 19548.583984 138.054871 56616.816406 140.396545 8227.192383 144.065399 38292.867188 154.085983 25563.753906 156.065338 87589.257812 158.081436 6479.723633 158.09227 212858.890625 160.107605 21944.332031 162.075562 10164.264648 168.101486 20658.708984 170.11731 142705.15625 174.076309 41870.394531 174.110947 109367.953125 175.118866 436377.125 175.134384 13171.522461 184.060318 103383.414062 193.098114 9857.220703 195.113007 70174.34375 196.097488 20597.177734 198.112671 29013.691406 212.138763 11720.392578 213.122284 47679.375 214.107132 771930.5625 216.122864 53359.527344 217.826065 7940.909668 227.138336 14215.037109 229.165268 46738.507812 239.102783 37555.105469 241.117493 39439.808594 242.102051 43399.496094 256.128204 11252.753906 257.114014 39889.496094 260.11261 167533.34375 267.095825 9456.370117 273.141724 42062.695312 275.169159 15869.296875 283.138977 10724.342773 301.149872 64514.722656 302.134888 58244.109375 319.160797 2587468.75 319.237885 13850.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016354500 PEPMASS=319.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-12(14)15-6-2-4-8(11(21)22)16-7(10(19)20)3-1-5-9(17)18/h7-8,16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H4,13,14,15) INCHIAUX=RRKNLQQTRKQYIT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354500 SCANS=11473 51.018082 4451.515137 56.171581 4177.384277 60.053959 5629.636719 60.05648 69471.617188 61.602852 4633.26123 70.0625 7138.351074 70.065948 76015.59375 70.324532 5587.756348 71.049843 6490.045898 72.081329 15747.555664 72.647423 4280.337891 82.065193 5199.987305 87.079697 20285.90625 92.548767 10193.001953 92.554733 11024.751953 97.076439 9071.212891 98.060417 17358.761719 110.060478 26243.105469 110.096542 6729.844727 112.087227 45441.53125 113.07132 29538.484375 113.205513 4964.307129 114.102943 60144.90625 116.070953 46768.53125 119.887337 5884.98291 128.070724 45142.484375 130.097504 277598.5 130.105499 5343.006836 131.129105 19066.039062 138.054886 52771.234375 144.065353 28596.140625 153.101974 7221.930664 154.08606 21322.048828 156.065567 78760.492188 158.092407 135649.140625 158.105515 5847.071289 160.107742 11406.167969 168.101501 11236.961914 170.117371 120613.046875 174.076538 34225.765625 174.110825 61759.597656 175.118881 281567.125 184.06044 109255.570312 193.097855 6973.945312 195.112762 43918.183594 196.097137 9886.200195 198.111938 16259.943359 212.139496 8730.767578 213.122879 24660.433594 214.107224 470341.84375 214.12851 9445.463867 216.123383 27588.695312 227.13974 10822.379883 229.166473 24857.029297 239.102463 19532.732422 241.118057 18687.134766 242.101822 24020.808594 254.679779 5220.72998 256.127411 8971.006836 257.112946 16747.847656 260.11261 111318.75 273.142517 32227.136719 274.139282 6617.612305 275.170502 9468.413086 301.150391 42181.5625 302.133667 36040.433594 319.160858 1772095.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354501 PEPMASS=319.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-12(14)15-6-2-4-8(11(21)22)16-7(10(19)20)3-1-5-9(17)18/h7-8,16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H4,13,14,15) INCHIAUX=RRKNLQQTRKQYIT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354501 SCANS=11474 58.904961 4711.897461 60.054001 5769.976562 60.05653 72250.929688 70.065933 68058.617188 70.735046 6232.006836 71.049828 4790.849121 72.081711 22215.371094 79.789467 6256.668945 80.065514 4488.063477 82.065819 6329.451172 84.094643 4306.029297 87.079727 24411.070312 92.552559 13958.458008 97.07663 10950.303711 98.060463 21688.474609 101.193062 4669.336426 110.060478 35518.011719 110.096703 15197.746094 111.014618 4537.114746 112.087151 45380.078125 113.071083 27191.794922 114.102921 54235.164062 116.070877 66605.34375 118.08609 6373.517578 128.070755 77779.914062 129.459457 4624.675781 130.097549 280963.40625 131.129105 13873.045898 138.054916 93711.570312 144.065796 33053.675781 150.092865 4811.876465 154.086563 24125.787109 156.06543 120426.703125 158.092361 139487.671875 159.099609 5440.243652 160.108139 8858.626953 168.101715 21091.484375 170.117447 109289.296875 174.076309 51636.300781 174.111038 62006.167969 175.118958 285923.8125 175.13443 9181.556641 184.060532 175092.078125 193.096573 6871.338379 193.453964 4839.40332 195.112625 39543.789062 196.096954 15238.692383 197.129013 12583.646484 198.112091 16496.033203 212.139145 8493.00293 213.12384 29893.328125 214.107239 503418.4375 216.122101 28779.388672 227.139328 12223.136719 229.166718 22545.921875 239.101944 23346.390625 241.118713 22175.628906 242.101776 24314.148438 255.133408 7739.077637 257.113892 18396.226562 258.146088 4903.67627 260.112793 108458.773438 270.831696 5033.391113 273.143616 49176.433594 275.172089 6507.100098 283.137024 5841.263672 286.568939 5203.928223 301.149719 43492.0 302.134247 37055.734375 319.16095 1632212.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354502 PEPMASS=319.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-7(10(19)20)3-2-6-15-12(14)16-8(11(21)22)4-1-5-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,19,20)(H,21,22)(H3,14,15,16) INCHIAUX=VGZPKUHZDOERCU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354502 SCANS=11475 56.3773 4117.421387 60.056561 68743.289062 65.739349 5022.868652 69.189667 4270.40918 70.065887 85060.796875 72.081352 16177.041992 79.78936 6894.157227 80.606377 4509.459961 85.076233 5824.720703 87.07988 23802.859375 92.553543 7048.959473 97.076317 11868.115234 98.060463 15777.179688 99.293488 4681.772949 100.075897 5833.01416 110.06028 13490.617188 110.096733 6576.463379 112.087212 46487.996094 113.071297 41808.027344 114.102798 58980.625 116.070908 62961.890625 118.766258 4627.455078 126.7285 6022.348145 128.070572 28224.757812 130.097519 263656.21875 131.129272 16065.226562 138.054596 35841.40625 144.065567 23030.998047 154.085983 22938.080078 156.06543 48257.636719 157.107895 5750.154785 158.092361 129445.109375 160.108063 11337.630859 168.101654 15267.368164 170.117584 104842.289062 174.075775 18183.166016 174.110931 64758.890625 175.118912 296239.03125 175.134384 12329.351562 184.060226 64149.945312 193.097351 9965.588867 195.113052 48295.761719 196.096771 14211.373047 197.129089 9554.237305 198.112457 15856.017578 213.123367 25663.960938 214.107208 502822.71875 216.121948 26554.488281 229.165726 18941.236328 239.101807 20169.265625 241.118423 22799.431641 242.101364 27006.984375 256.129547 11314.53125 257.113708 26244.783203 257.161896 6646.640137 258.143616 6099.984863 260.112732 108665.78125 267.098694 9045.941406 273.145935 22272.470703 275.17392 6170.254395 277.138336 6137.912598 301.149841 47652.015625 302.133911 48194.382812 319.160858 1816753.875 319.23764 11990.930664 END IONS BEGIN IONS TITLE=CCMSLIB00016354503 PEPMASS=319.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-7(10(19)20)3-2-6-15-12(14)16-8(11(21)22)4-1-5-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,19,20)(H,21,22)(H3,14,15,16) INCHIAUX=VGZPKUHZDOERCU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354503 SCANS=11476 50.28516 5569.508301 53.264118 5883.944824 54.968578 5950.539551 55.318451 7143.09082 60.053982 10094.816406 60.056499 117414.460938 61.017681 6793.401855 64.15696 7284.066406 64.757133 8970.84668 70.065857 109193.023438 72.081383 22331.007812 79.788963 7912.547363 87.079659 31909.144531 87.408127 7689.160645 92.552719 30583.232422 97.076141 8729.418945 98.060333 24217.021484 103.167107 7570.347656 109.781502 7780.628906 110.060333 23461.644531 112.087242 68016.335938 113.071037 52309.144531 114.102928 75600.273438 116.070923 77398.875 128.070892 59090.378906 130.097488 404449.8125 131.129089 19548.583984 138.054871 56616.816406 140.396545 8227.192383 144.065399 38292.867188 154.085983 25563.753906 156.065338 87589.257812 158.081436 6479.723633 158.09227 212858.890625 160.107605 21944.332031 162.075562 10164.264648 168.101486 20658.708984 170.11731 142705.15625 174.076309 41870.394531 174.110947 109367.953125 175.118866 436377.125 175.134384 13171.522461 184.060318 103383.414062 193.098114 9857.220703 195.113007 70174.34375 196.097488 20597.177734 198.112671 29013.691406 212.138763 11720.392578 213.122284 47679.375 214.107132 771930.5625 216.122864 53359.527344 217.826065 7940.909668 227.138336 14215.037109 229.165268 46738.507812 239.102783 37555.105469 241.117493 39439.808594 242.102051 43399.496094 256.128204 11252.753906 257.114014 39889.496094 260.11261 167533.34375 267.095825 9456.370117 273.141724 42062.695312 275.169159 15869.296875 283.138977 10724.342773 301.149872 64514.722656 302.134888 58244.109375 319.160797 2587468.75 319.237885 13850.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016354504 PEPMASS=319.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-7(10(19)20)3-2-6-15-12(14)16-8(11(21)22)4-1-5-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,19,20)(H,21,22)(H3,14,15,16) INCHIAUX=VGZPKUHZDOERCU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2027 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354504 SCANS=11477 51.018082 4451.515137 56.171581 4177.384277 60.053959 5629.636719 60.05648 69471.617188 61.602852 4633.26123 70.0625 7138.351074 70.065948 76015.59375 70.324532 5587.756348 71.049843 6490.045898 72.081329 15747.555664 72.647423 4280.337891 82.065193 5199.987305 87.079697 20285.90625 92.548767 10193.001953 92.554733 11024.751953 97.076439 9071.212891 98.060417 17358.761719 110.060478 26243.105469 110.096542 6729.844727 112.087227 45441.53125 113.07132 29538.484375 113.205513 4964.307129 114.102943 60144.90625 116.070953 46768.53125 119.887337 5884.98291 128.070724 45142.484375 130.097504 277598.5 130.105499 5343.006836 131.129105 19066.039062 138.054886 52771.234375 144.065353 28596.140625 153.101974 7221.930664 154.08606 21322.048828 156.065567 78760.492188 158.092407 135649.140625 158.105515 5847.071289 160.107742 11406.167969 168.101501 11236.961914 170.117371 120613.046875 174.076538 34225.765625 174.110825 61759.597656 175.118881 281567.125 184.06044 109255.570312 193.097855 6973.945312 195.112762 43918.183594 196.097137 9886.200195 198.111938 16259.943359 212.139496 8730.767578 213.122879 24660.433594 214.107224 470341.84375 214.12851 9445.463867 216.123383 27588.695312 227.13974 10822.379883 229.166473 24857.029297 239.102463 19532.732422 241.118057 18687.134766 242.101822 24020.808594 254.679779 5220.72998 256.127411 8971.006836 257.112946 16747.847656 260.11261 111318.75 273.142517 32227.136719 274.139282 6617.612305 275.170502 9468.413086 301.150391 42181.5625 302.133667 36040.433594 319.160858 1772095.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354505 PEPMASS=319.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-7(10(19)20)3-2-6-15-12(14)16-8(11(21)22)4-1-5-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,19,20)(H,21,22)(H3,14,15,16) INCHIAUX=VGZPKUHZDOERCU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354505 SCANS=11478 58.904961 4711.897461 60.054001 5769.976562 60.05653 72250.929688 70.065933 68058.617188 70.735046 6232.006836 71.049828 4790.849121 72.081711 22215.371094 79.789467 6256.668945 80.065514 4488.063477 82.065819 6329.451172 84.094643 4306.029297 87.079727 24411.070312 92.552559 13958.458008 97.07663 10950.303711 98.060463 21688.474609 101.193062 4669.336426 110.060478 35518.011719 110.096703 15197.746094 111.014618 4537.114746 112.087151 45380.078125 113.071083 27191.794922 114.102921 54235.164062 116.070877 66605.34375 118.08609 6373.517578 128.070755 77779.914062 129.459457 4624.675781 130.097549 280963.40625 131.129105 13873.045898 138.054916 93711.570312 144.065796 33053.675781 150.092865 4811.876465 154.086563 24125.787109 156.06543 120426.703125 158.092361 139487.671875 159.099609 5440.243652 160.108139 8858.626953 168.101715 21091.484375 170.117447 109289.296875 174.076309 51636.300781 174.111038 62006.167969 175.118958 285923.8125 175.13443 9181.556641 184.060532 175092.078125 193.096573 6871.338379 193.453964 4839.40332 195.112625 39543.789062 196.096954 15238.692383 197.129013 12583.646484 198.112091 16496.033203 212.139145 8493.00293 213.12384 29893.328125 214.107239 503418.4375 216.122101 28779.388672 227.139328 12223.136719 229.166718 22545.921875 239.101944 23346.390625 241.118713 22175.628906 242.101776 24314.148438 255.133408 7739.077637 257.113892 18396.226562 258.146088 4903.67627 260.112793 108458.773438 270.831696 5033.391113 273.143616 49176.433594 275.172089 6507.100098 283.137024 5841.263672 286.568939 5203.928223 301.149719 43492.0 302.134247 37055.734375 319.16095 1632212.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354506 PEPMASS=277.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H16N2O7/c11-7(13)4-6(10(18)19)12-5(9(16)17)2-1-3-8(14)15/h5-6,12H,1-4H2,(H2,11,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=BCTQVGATHCZKTK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354506 SCANS=11479 55.695499 2282.850342 58.161541 2433.871338 69.070297 2319.028076 70.029343 10144.886719 70.065811 8627.443359 80.050797 2145.706055 82.065582 5617.600586 85.487862 2095.466309 87.055946 13466.856445 92.548317 4539.541016 92.553833 7759.956543 95.550339 2247.529785 96.081398 3025.46167 98.054573 4174.125977 98.060509 47188.28125 99.044617 5959.918945 105.83548 2190.052979 108.234947 2169.397705 110.060066 9259.771484 116.070892 29580.371094 122.060287 4334.550293 124.075737 8630.78418 126.055023 41821.0 128.070709 34819.277344 133.061081 11440.544922 136.039383 2783.807861 142.086227 6446.307617 144.054214 3137.883545 144.065536 51507.085938 145.068497 5016.283203 147.378433 2266.800049 150.055038 47636.0625 152.070099 6206.09668 154.049835 111406.640625 162.075699 4528.304688 167.081467 9442.956055 167.126419 5593.053711 168.065353 70503.523438 168.079758 4404.117188 168.10231 2525.058838 170.0811 23350.298828 172.045258 6015.121094 172.060318 145580.46875 182.045654 3019.312012 184.133392 7721.134277 185.092041 30596.896484 185.136627 30963.804688 186.07605 56264.28125 195.076508 2942.827148 195.112671 14878.541992 196.060471 404058.90625 200.055817 18842.146484 213.087677 16670.917969 213.12886 17761.371094 214.040497 3260.829102 214.071014 198667.5 214.106171 66122.554688 214.12645 1866.811157 218.065964 61377.980469 230.138428 13458.350586 231.097473 466574.15625 231.14183 135650.765625 231.165344 5385.000488 232.081482 47517.441406 234.947525 8596.794922 241.081772 7576.62207 241.118927 9679.705078 242.065796 88735.09375 259.128693 8275.647461 260.076324 5392.694824 260.112732 24260.701172 277.102966 149385.703125 277.145264 36719.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016354507 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H16N2O7/c11-7(13)4-6(10(18)19)12-5(9(16)17)2-1-3-8(14)15/h5-6,12H,1-4H2,(H2,11,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=BCTQVGATHCZKTK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354507 SCANS=11480 53.022869 1634.194092 54.261398 1806.36084 64.479973 1802.270264 91.726822 1962.229248 92.54847 4391.212402 92.554123 3558.926758 95.060867 1865.199341 95.403519 2130.902344 107.235764 1860.909302 110.021431 4197.111328 120.270599 1981.994385 120.989822 3270.197021 138.016129 61763.085938 138.052185 2658.698975 148.073288 52736.941406 155.042648 33825.730469 166.034836 1346.910767 166.047348 39991.144531 166.060287 3500.956055 166.083466 26890.332031 184.057953 44580.386719 192.113281 5547.832031 196.057831 10380.755859 209.089233 6498.5625 209.881165 2709.885498 210.073685 96242.328125 216.695679 2470.335693 229.988159 7131.512695 240.047623 7491.01416 253.078552 3667.646729 254.115189 2738.023926 257.981567 2248.861816 263.896637 2076.364746 264.047302 4026.719482 276.039062 3527.448242 281.046661 2557.781982 281.073975 4803.589355 281.110626 7044.845703 282.05835 28286.257812 299.084747 442727.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016354508 PEPMASS=278.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c12-7(13)3-1-2-5(9(16)17)11-6(10(18)19)4-8(14)15/h5-6,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=VFBCXWADLCRWIP-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:3136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354508 SCANS=11481 55.019051 2368.196045 59.895691 1743.60022 75.972099 1819.380127 82.06575 3650.355225 88.039886 6577.43457 92.549789 3033.039307 98.060547 40694.164062 99.04464 5375.802246 116.070847 6080.872559 121.398262 2320.485352 124.075882 5495.92627 125.099281 2441.571045 126.055107 25634.316406 128.071503 10225.72168 134.044922 7323.442871 142.08609 2940.415039 144.06543 27037.810547 150.054916 39648.25 152.071014 3491.674072 154.037354 3462.103516 154.049835 64504.402344 154.086197 5572.258789 168.065338 52033.425781 168.07959 3277.66626 170.081085 10946.571289 172.045258 3907.721191 172.060257 67664.765625 172.071381 1541.569092 186.075928 55309.492188 196.060425 258420.515625 197.063721 8443.893555 200.055511 8918.084961 214.070908 95342.710938 214.126328 4662.092773 215.0746 6065.665039 215.110245 13264.242188 218.06575 24305.730469 232.081345 319005.625 232.119156 7572.148926 232.141235 2407.686523 242.065521 37866.394531 243.070129 2479.629639 261.116089 6407.893555 262.487671 2049.147217 278.056305 3361.782715 278.086731 98210.140625 278.144409 3132.47876 END IONS BEGIN IONS TITLE=CCMSLIB00016354509 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c13-8(14)3-1-2-6(10(17)18)12-7(11(19)20)4-5-9(15)16/h6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=YNTHUMGXCMDHSN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354509 SCANS=11482 72.129356 1719.662354 77.68515 1900.128174 84.081429 4093.228271 85.084679 3766.834229 92.550346 2245.113525 98.060364 5402.478027 105.735191 2104.148438 114.212959 2094.171143 116.07103 2999.490723 122.060303 4434.030273 127.762672 2235.52832 130.049637 4072.204346 130.086426 2398.427002 131.053482 2735.776123 136.075409 4809.630371 144.065521 9225.432617 162.075272 3009.230957 164.070389 9544.323242 168.065247 30000.371094 169.068665 3520.682373 177.408569 2091.867676 178.354691 2163.506592 179.209564 2034.768677 182.08107 51548.519531 183.084427 8209.404297 200.090912 6274.774414 210.075562 26202.082031 211.079376 7518.035156 228.086075 25499.982422 229.091217 5691.20752 229.126022 8358.816406 246.096481 53010.351562 292.101868 29516.007812 292.155975 5938.925293 307.046204 2726.04126 END IONS BEGIN IONS TITLE=CCMSLIB00016354510 PEPMASS=292.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c13-8(14)3-1-2-6(10(17)18)12-7(11(19)20)4-5-9(15)16/h6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=YNTHUMGXCMDHSN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2963 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354510 SCANS=11483 62.278561 1891.77417 68.370117 2072.886719 84.041183 4083.686035 84.04644 11506.305664 84.066566 2123.279297 84.082489 2249.5625 85.030357 8086.478027 91.036629 2023.202637 92.549042 3442.952881 92.553917 4119.133301 98.055183 5262.684082 98.061958 24547.845703 102.056839 8241.998047 116.072487 12141.041016 120.066406 2707.770264 122.061836 14132.902344 126.056358 2765.170654 130.05014 22987.691406 131.034637 2346.242676 131.053268 14986.835938 134.903702 2058.740967 136.005234 1963.964355 136.075592 25559.564453 140.071289 4024.034912 144.065659 52600.742188 145.070358 3519.798096 148.061493 2787.510498 150.055893 5805.17627 154.051331 5937.07959 162.076645 10528.679688 164.070541 43216.1875 165.075729 4435.523438 168.06543 131934.578125 169.069183 15395.347656 172.061127 4397.429688 182.066147 6096.049805 182.081177 254701.859375 183.084763 42407.484375 186.076569 5454.905273 196.060318 22133.462891 200.091751 48139.398438 210.075989 95478.664062 211.079285 31265.822266 214.071335 5938.055176 228.086365 71140.085938 229.090012 38290.335938 229.125519 4420.160645 246.096802 357922.75 246.116272 18563.355469 292.101044 135839.46875 306.431274 2552.735107 END IONS BEGIN IONS TITLE=CCMSLIB00016354511 PEPMASS=292.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c13-8(14)3-1-2-6(10(17)18)12-7(11(19)20)4-5-9(15)16/h6-7,12H,1-5H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=YNTHUMGXCMDHSN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2640 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354511 SCANS=11484 68.098099 1886.283813 77.834824 2196.724121 84.045052 12147.923828 84.081146 4005.190918 85.028702 6436.480469 92.548721 2998.39917 92.553802 4705.848633 98.060493 20322.630859 99.044121 3658.833008 102.054947 5718.026855 116.070648 10308.40625 122.060417 19238.244141 130.049744 8231.679688 136.075699 23086.660156 140.070084 3495.851318 144.065552 45021.886719 148.059784 3401.941895 162.075714 10748.864258 164.070435 43760.503906 166.500488 2394.877686 168.065445 147017.09375 168.077438 2413.714111 169.068237 2523.926514 182.081146 292912.125 182.094376 4650.662598 183.084167 10328.419922 186.076797 3722.942139 200.091476 31881.382812 210.076035 136181.8125 210.091583 1892.700806 211.07901 6210.455566 228.086456 138300.015625 228.109146 4827.504883 229.089966 6914.575684 229.126205 6084.899902 246.097031 313266.375 275.133209 3278.610107 292.102478 202455.265625 292.156219 5433.130859 END IONS BEGIN IONS TITLE=CCMSLIB00016354512 PEPMASS=291.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c12-8(14)5-4-7(11(19)20)13-6(10(17)18)2-1-3-9(15)16/h6-7,13H,1-5H2,(H2,12,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LKAOCUVTAPQQEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:3029 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354512 SCANS=11485 52.13731 1770.629639 58.958988 1710.058105 67.721764 1846.751709 78.08316 2039.854126 79.86795 1892.058105 84.04496 6579.856445 84.081482 27565.328125 85.028976 4746.568848 92.549156 3511.755127 92.55484 5150.186523 97.409286 2176.206055 98.060371 16207.566406 102.055191 6446.368652 116.071007 10536.75293 122.060181 15526.478516 130.049973 164087.5 130.086456 9645.845703 131.641525 2206.010742 132.011536 2138.69165 136.07579 24630.193359 144.065399 33439.894531 150.056137 2062.212402 161.84201 2473.049072 162.076065 21718.955078 164.070694 34172.773438 168.065414 123896.789062 182.081161 253955.046875 182.114502 2678.599121 196.059753 3087.186768 199.107819 5576.536133 200.091782 6242.930176 210.076019 159519.015625 227.101959 3169.686035 228.068954 4860.469727 228.086517 200971.453125 228.120667 31358.576172 244.84935 2455.533936 245.093414 2628.490234 245.11293 149183.09375 245.150299 3621.091553 246.097473 5432.812988 256.081451 12069.06543 273.144623 5124.230469 274.093842 2703.716309 274.128448 10923.772461 291.085358 5065.986816 291.118378 123934.679688 291.154144 26953.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016354513 PEPMASS=291.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c12-8(14)5-4-7(11(19)20)13-6(10(17)18)2-1-3-9(15)16/h6-7,13H,1-5H2,(H2,12,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LKAOCUVTAPQQEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2535 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354513 SCANS=11486 62.765869 2154.747559 70.60849 1747.813843 71.593338 1765.059814 84.044968 5378.597656 84.081383 43921.957031 85.029427 2124.966553 92.548401 4894.647461 92.553978 4706.42041 98.060623 7289.727539 98.35717 2163.424561 116.0709 5242.097168 122.06031 9098.1875 130.040283 4574.364258 130.049942 80629.28125 130.086212 18180.382812 136.075562 7746.934082 144.065643 19580.775391 149.552078 2344.719727 162.075714 10766.015625 164.07019 22857.339844 168.065384 71486.195312 182.068527 2316.962158 182.081192 131691.46875 182.116531 2969.811523 187.956512 2246.877441 199.107513 2755.779541 200.090286 3905.041016 209.129211 5582.639648 210.058426 1657.024658 210.075897 94531.117188 227.138321 11450.518555 228.086761 100271.09375 228.122269 64862.183594 245.112885 65840.117188 245.150543 5229.147949 246.894318 2384.149658 255.134033 4687.287109 256.081512 4546.286133 270.50705 2259.22583 273.144836 9645.984375 274.102203 2900.14624 274.128418 19310.791016 291.118286 57386.382812 291.15509 55115.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016354514 PEPMASS=291.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c12-8(14)5-4-7(11(19)20)13-6(10(17)18)2-1-3-9(15)16/h6-7,13H,1-5H2,(H2,12,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LKAOCUVTAPQQEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354514 SCANS=11487 57.742901 1667.760742 84.081459 25547.335938 92.552696 5629.342773 98.060333 3457.884033 101.508621 1922.626953 102.055283 3411.411865 116.070374 2880.611572 122.06105 2668.40332 130.049973 43356.121094 130.086411 10055.371094 131.358124 1896.091675 136.075531 3836.728271 144.065491 7952.248047 146.118286 2478.024414 156.4505 2415.474365 162.075851 6944.216797 164.070145 11678.738281 168.065262 34737.925781 182.081085 72884.054688 184.134018 2794.719971 209.128326 3016.522217 210.075699 42557.667969 227.138901 4799.703613 228.086716 54092.472656 228.122345 40200.117188 245.113205 42405.851562 245.151138 3388.939453 255.133118 3675.458984 256.080261 3119.887207 273.143677 2617.721924 274.128326 12342.863281 291.118439 32780.507812 291.154938 30893.861328 END IONS BEGIN IONS TITLE=CCMSLIB00016354515 PEPMASS=291.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c12-8(14)5-4-7(11(19)20)13-6(10(17)18)2-1-3-9(15)16/h6-7,13H,1-5H2,(H2,12,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LKAOCUVTAPQQEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354515 SCANS=11488 51.6301 1715.642822 56.522018 2417.173584 67.730247 2200.747314 74.236473 2420.681396 84.044899 8770.56543 84.081451 54070.472656 85.028793 8524.09668 85.729027 2601.063965 86.097168 3166.544189 92.551872 10478.822266 93.984222 2985.184082 94.066002 2447.070068 94.951027 2526.473877 98.060593 30501.242188 102.055687 13634.888672 116.070862 23544.617188 122.060219 25625.126953 130.049957 310090.5 130.086502 19966.017578 136.075699 41446.300781 139.577484 2643.328369 144.065567 51818.472656 162.076019 31203.958984 164.056396 2796.783203 164.070511 86848.671875 168.06543 268373.78125 170.881927 2508.166992 182.081177 519667.90625 182.115219 4938.747559 184.133453 2746.748535 199.108078 7092.217773 200.091644 5151.660156 209.12822 5657.716309 210.07605 383487.125 212.074783 3678.084473 221.97995 2502.788086 227.138733 8334.742188 228.086517 473184.875 228.12059 72195.351562 232.383987 2577.991699 233.596954 3082.139404 245.093826 3750.249268 245.113129 239283.890625 245.152084 6511.686523 246.097168 6245.527344 253.866257 3863.405029 255.134003 4942.513184 256.08194 11798.110352 273.143555 6860.44873 274.096313 4408.231934 274.128662 19614.632812 291.11853 208959.0625 291.154572 57196.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016354516 PEPMASS=291.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c12-8(14)5-4-7(11(19)20)13-6(10(17)18)2-1-3-9(15)16/h6-7,13H,1-5H2,(H2,12,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LKAOCUVTAPQQEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354516 SCANS=11489 57.700371 1901.761963 64.327026 1863.048096 84.081429 53454.96875 86.097107 2444.089844 88.735138 1866.883545 92.553009 4032.599365 98.060509 4783.319824 116.070801 6665.063965 129.969849 1985.06543 130.049988 31801.583984 130.086227 24867.154297 135.589066 2095.135742 136.075851 3234.947266 144.065521 6763.185059 162.076309 3697.981934 164.070465 4374.036133 168.065384 26385.480469 182.081192 49000.488281 182.117081 3334.381592 184.133301 5937.262695 209.128372 4425.028809 210.076126 38598.914062 216.626389 2276.281006 227.139099 9303.832031 228.087173 45344.589844 228.122696 92730.054688 245.11319 25914.429688 245.150101 8465.69043 254.126465 2032.576294 255.133774 6929.065918 273.144684 8634.537109 274.128143 27847.998047 283.484436 2058.054688 291.118866 24531.521484 291.154816 74399.601562 291.184296 1752.630005 END IONS BEGIN IONS TITLE=CCMSLIB00016354517 PEPMASS=291.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c12-8(14)5-4-7(11(19)20)13-6(10(17)18)2-1-3-9(15)16/h6-7,13H,1-5H2,(H2,12,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LKAOCUVTAPQQEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354517 SCANS=11490 52.419472 1613.951538 67.155693 1674.193604 68.716011 1966.536133 74.040314 1767.732544 76.933762 1683.304688 77.644287 2148.492432 84.081421 51321.777344 92.552544 3287.425781 98.06044 7155.523438 116.071281 3230.057373 130.049973 51367.535156 130.086319 18159.175781 136.075577 7862.22998 140.924301 2102.398926 144.065628 12659.238281 162.076218 6892.23584 164.070724 11558.943359 168.065353 35130.296875 168.102005 2906.318359 180.799347 1921.442017 182.081146 83254.695312 182.115494 2534.821289 184.132553 4577.247559 209.128265 4200.612793 210.075989 47328.949219 227.138412 5255.737793 228.086929 48018.96875 228.122543 61031.242188 245.113037 47756.203125 245.149506 5344.921875 255.134247 5945.842285 256.081238 3096.257568 273.14444 7833.931152 274.128326 21086.429688 291.118408 29619.171875 291.154755 58698.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016354518 PEPMASS=313.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H18N2O7/c12-8(14)5-4-7(11(19)20)13-6(10(17)18)2-1-3-9(15)16/h6-7,13H,1-5H2,(H2,12,14)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LKAOCUVTAPQQEK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354518 SCANS=11491 56.328701 1790.85144 65.221626 2482.247803 84.794144 1819.912231 93.060059 2339.274414 101.240433 1892.10083 106.026176 2499.091797 108.118729 2220.633789 110.343697 2167.893066 120.216003 2134.794189 124.036842 13845.482422 124.477219 1968.484985 132.38028 2161.002197 151.04808 12301.568359 152.031876 21257.644531 166.047882 2939.474365 168.05043 2572.794189 169.057968 12108.220703 199.948608 1924.342285 205.129166 2802.181396 223.105774 4714.871094 250.068192 34394.566406 251.100449 6535.066895 258.122375 2228.992188 260.339325 2450.868896 277.080597 10470.439453 278.063477 16884.585938 295.090515 16504.058594 295.121918 3668.348633 296.07373 94803.570312 310.064331 2305.322754 313.100677 149241.125 313.136475 12960.275391 END IONS BEGIN IONS TITLE=CCMSLIB00016354519 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c10-6(11)3-1-2-5(8(14)15)9-4-7(12)13/h5,9H,1-4H2,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=GRSZQXXKGGIYJN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354519 SCANS=11492 55.018909 3184.68457 68.51828 2186.7771 73.01136 27070.144531 77.754913 2259.587891 79.54155 2169.922607 82.065712 18000.126953 91.054718 3642.890137 92.54879 6069.686035 92.554779 5998.407715 95.464798 2315.545166 98.060432 45215.605469 99.044456 13029.994141 110.06041 133987.203125 110.068611 2994.599609 114.055298 32557.800781 114.877983 2637.254395 128.070694 357958.6875 138.054871 35489.078125 145.031784 68937.679688 145.049072 2933.709717 146.081375 4961.621094 156.055283 9096.748047 156.065414 587083.375 156.092056 3976.143799 162.127823 2407.608643 174.064011 10917.222656 174.076019 693941.0625 184.060486 49286.628906 202.070938 11604.099609 220.081253 123395.710938 220.099152 8065.312988 220.133942 6472.995605 220.205688 9301.192383 END IONS BEGIN IONS TITLE=CCMSLIB00016354520 PEPMASS=220.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c10-6(11)3-1-2-5(8(14)15)9-4-7(12)13/h5,9H,1-4H2,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=GRSZQXXKGGIYJN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2039 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354520 SCANS=11493 53.68515 1296.058105 56.51004 1368.197754 57.46286 1889.220581 73.011322 15661.021484 82.065659 4435.088379 82.070686 1588.882568 91.59288 1662.989502 96.069038 1730.763306 98.060562 11939.023438 99.044533 2083.708008 110.060333 37087.25 113.894821 1911.124756 114.055122 7031.495117 128.070709 77411.65625 132.047134 2130.525635 132.080276 1768.343506 138.055054 6813.28418 145.031769 50210.097656 145.084122 1959.209351 156.055283 1728.207642 156.065369 134246.90625 174.076019 142341.03125 179.145798 3267.17749 184.060699 11273.419922 220.081207 22057.179688 220.100464 5380.893066 220.134048 4414.167969 220.152496 2095.389404 220.171799 4068.083008 220.205963 7868.324707 END IONS BEGIN IONS TITLE=CCMSLIB00016354521 PEPMASS=242.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c10-6(11)3-1-2-5(8(14)15)9-4-7(12)13/h5,9H,1-4H2,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=GRSZQXXKGGIYJN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354521 SCANS=11494 72.081398 2016.022583 75.832092 1633.794678 124.087181 3181.395264 148.379181 1835.375977 191.022614 2981.827881 196.058685 2019.896484 201.00737 3379.085449 219.016907 8534.65918 224.052795 43206.28125 224.092789 4393.117188 224.153946 2160.391846 237.028534 3149.532471 242.06311 106806.914062 242.087967 3658.389404 242.100296 1926.418335 242.115204 4128.559082 242.152481 2420.10498 242.186584 4366.177246 242.282501 2704.686768 END IONS BEGIN IONS TITLE=CCMSLIB00016354522 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(13(21)22)15-9(16)6-14-8(12(19)20)4-3-5-10(17)18/h7-8,11,14H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8?,11-/m0/s1 INCHIAUX=XKQRUFIATOSUEH-LYNSQETBSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1540 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354522 SCANS=11495 55.018978 5552.921387 68.218773 5683.302734 72.08168 47391.761719 82.065773 44173.964844 92.552803 13206.435547 93.83857 5875.377441 97.318336 6378.782715 98.060463 118228.773438 104.663567 7763.381348 110.052719 12603.885742 110.060371 303331.03125 116.07122 8064.328613 118.086578 57314.964844 128.06076 15476.832031 128.070648 581281.6875 128.080597 14612.642578 129.102814 6801.60791 138.054916 741881.5 141.930862 5708.421875 146.081223 8106.710449 156.065384 922749.5 156.100983 12539.607422 167.117966 7003.646973 174.075989 488633.0 180.155487 6192.477051 184.060364 1520985.625 201.044922 5888.822266 208.630783 6104.321777 209.128723 20324.265625 220.975922 6110.71875 227.138702 89361.59375 248.06665 6416.80127 255.134003 76397.929688 273.113434 13229.055664 273.144196 524536.125 277.30368 6741.461426 292.095459 11904.03418 301.137451 14240.524414 319.149139 69029.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016354523 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(13(21)22)15-9(16)6-14-8(12(19)20)4-3-5-10(17)18/h7-8,11,14H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8?,11-/m0/s1 INCHIAUX=XKQRUFIATOSUEH-LYNSQETBSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354523 SCANS=11496 50.488331 3468.044189 55.055531 5118.721191 72.081543 39701.082031 82.065727 29975.621094 92.549294 10259.943359 98.060509 80410.125 110.060387 242284.84375 110.06649 4229.536621 116.07122 7073.366699 118.086594 44496.140625 128.060944 8126.436523 128.070724 449560.125 129.102676 4523.333008 138.054932 555341.125 144.101547 5801.000488 146.080978 6706.226074 156.06543 720996.625 156.101486 9798.873047 156.371063 4438.939941 170.117859 4333.256836 172.44693 4698.077637 174.07605 357519.28125 184.06044 1120392.0 209.128357 15030.889648 213.123657 9540.269531 227.138748 56498.402344 255.133743 51269.964844 273.113678 10410.249023 273.144348 369896.96875 273.174774 12434.25 278.497711 4560.55957 295.403046 5374.145996 301.139923 6956.103027 319.073853 25557.890625 319.150696 48301.355469 319.233643 6290.255371 END IONS BEGIN IONS TITLE=CCMSLIB00016354524 PEPMASS=341.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H22N2O7/c1-7(2)11(13(21)22)15-9(16)6-14-8(12(19)20)4-3-5-10(17)18/h7-8,11,14H,3-6H2,1-2H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t8?,11-/m0/s1 INCHIAUX=XKQRUFIATOSUEH-LYNSQETBSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354524 SCANS=11497 53.43681 4989.654297 56.543499 4108.827637 60.119091 5803.767578 62.284271 4804.437988 67.366257 5244.222656 84.949959 4684.699707 92.553207 23325.0625 98.021179 4705.892578 113.980553 5532.39209 134.057587 5696.633789 140.068024 53708.609375 152.067978 14134.239258 167.031387 7358.418945 178.046997 13429.918945 196.05809 224208.15625 196.076843 10682.768555 197.089569 150365.421875 206.042587 30628.955078 224.030121 10794.862305 224.052658 301383.375 224.075424 6332.185547 242.063187 1165173.75 247.775543 6887.858887 304.539124 6722.476562 320.989838 6250.041016 323.120972 156064.09375 323.149048 4463.427246 341.131592 1844526.25 341.266174 7295.405762 END IONS BEGIN IONS TITLE=CCMSLIB00016354525 PEPMASS=300.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C12H17N3O6/c16-10(17)3-1-2-8(11(18)19)15-9(12(20)21)4-7-5-13-6-14-7/h5-6,8-9,15H,1-4H2,(H,13,14)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=QLHFSXMMZSVVMU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354525 SCANS=11498 74.716789 15940.617188 78.046959 16836.449219 79.075859 15383.020508 81.35907 16963.238281 83.06105 122598.695312 84.630547 22737.189453 92.552887 67612.710938 95.060867 1363463.125 95.065804 23418.388672 98.060677 94564.726562 99.12265 17865.521484 109.063843 37220.015625 110.060539 29286.027344 110.071404 116800.742188 111.055527 154731.71875 112.08712 55366.085938 116.070763 90615.65625 128.070663 26032.933594 135.091156 20717.740234 138.102402 49748.289062 139.050583 23709.445312 147.055298 266634.8125 150.102585 650306.875 156.076508 60811.488281 164.117737 28430.205078 174.102692 22158.289062 175.086227 144658.265625 190.097717 90996.453125 192.113037 4699899.5 208.107742 302841.59375 210.102203 40504.203125 210.12355 2269545.25 236.102768 1638522.5 236.137634 29602.970703 238.117538 99410.351562 254.113266 3011639.25 264.097748 352417.9375 267.11322 21205.042969 282.108124 434029.8125 287.181885 19022.234375 300.118683 2721252.25 313.405426 19695.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016354526 PEPMASS=262.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C10H15NO5S/c12-8(13)3-1-2-6(9(14)15)11-7-4-5-17-10(7)16/h6-7,11H,1-5H2,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=HYGPNVBYAYUWGC-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354526 SCANS=11499 54.495739 50934.867188 55.019112 72005.90625 56.050499 83938.492188 67.520416 42763.179688 71.049767 60754.226562 73.011421 131961.46875 85.212822 43496.167969 85.424469 48363.234375 92.549026 85904.65625 92.554001 98454.460938 94.065804 55904.699219 98.060402 734845.8125 99.044472 262285.75 101.14418 53610.132812 108.081581 89030.835938 111.02626 57015.042969 115.021133 84884.203125 116.070709 156568.390625 117.999153 47647.242188 118.032784 130164.4375 124.075813 539745.875 124.276222 53313.226562 128.053177 80273.625 136.075775 851024.5 137.059555 153304.3125 142.08609 128768.640625 144.065521 1363808.75 145.031342 103813.953125 153.036621 369738.84375 154.086151 341480.25 156.047363 300609.90625 162.076202 137726.1875 170.063354 12691057.0 171.047333 1568880.375 182.081131 9179826.0 183.525009 55612.503906 188.073975 3926773.75 188.087662 60877.558594 198.058228 918204.6875 199.117981 57760.183594 200.091721 930091.5 216.068817 15562255.0 234.079254 7235137.0 244.0634 976837.5 260.819763 58530.238281 262.045258 123382.679688 262.074188 3962197.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354527 PEPMASS=262.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C10H15NO5S/c12-8(13)3-1-2-6(9(14)15)11-7-4-5-17-10(7)16/h6-7,11H,1-5H2,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=HYGPNVBYAYUWGC-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354527 SCANS=11500 52.659561 22761.326172 54.016479 59834.132812 54.018768 23393.90625 55.01926 119127.398438 56.050369 143353.25 57.482021 22108.082031 58.065979 38282.390625 58.51907 33953.265625 64.025703 24579.65625 66.159599 23876.181641 67.757843 27149.791016 71.049873 99903.835938 73.011253 309864.0625 80.050392 50067.917969 82.066116 39643.644531 90.037758 65687.53125 92.552628 42620.070312 93.070679 36204.277344 94.065666 78945.320312 96.045143 28852.84375 98.060493 1171857.375 98.066856 55129.933594 99.026848 38387.851562 99.044456 330775.21875 101.005867 40184.703125 108.080704 141793.46875 109.596092 24036.744141 110.096527 57897.292969 111.026657 82056.414062 115.021477 71941.742188 116.07077 439522.09375 117.024361 37334.140625 117.110863 34323.078125 118.03244 159098.46875 124.075829 780767.875 125.041939 135317.6875 127.020828 64053.644531 128.052948 129409.921875 130.086105 57946.8125 132.081406 33466.472656 133.084549 50444.640625 136.075699 1362890.0 137.05954 213759.1875 142.086258 114426.570312 144.065506 2542239.0 145.031769 108541.148438 145.049713 66821.335938 153.036942 532940.375 154.086121 582118.8125 156.047867 447084.5 162.064133 42465.324219 162.075409 225739.125 170.033463 123134.109375 170.063324 16955710.0 171.047348 1978068.25 182.047668 122336.554688 182.081116 19130860.0 188.073837 5032886.0 189.073792 101356.3125 198.043045 20612.554688 198.058212 1627534.875 200.074707 42906.734375 200.091583 1311482.0 206.301926 35612.21875 216.014084 47565.777344 216.025452 159826.21875 216.068802 24352746.0 216.12529 65128.875 234.031952 65450.179688 234.079239 11088299.0 244.037781 58968.449219 244.063629 2485896.25 244.089615 67229.117188 262.074158 7832419.0 262.183258 332601.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016354528 PEPMASS=284.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C10H15NO5S/c12-8(13)3-1-2-6(9(14)15)11-7-4-5-17-10(7)16/h6-7,11H,1-5H2,(H,12,13)(H,14,15)/t6?,7-/m0/s1 INCHIAUX=HYGPNVBYAYUWGC-MLWJPKLSSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1178 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354528 SCANS=11501 59.794449 6901.315918 62.784081 5909.907227 63.065899 6821.153809 67.79641 6626.818359 82.5896 7040.884766 92.549606 10950.390625 92.554573 14611.311523 133.101028 24598.125 137.998276 25874.429688 140.01387 30370.109375 157.04277 7272.836426 167.031128 44421.503906 178.083237 11386.893555 180.661423 10346.845703 222.072876 17148.158203 238.049988 9612.71875 248.033691 8464.961914 256.061859 41708.53125 256.711304 8675.123047 266.045502 141976.828125 283.991699 16891.691406 284.056091 2670319.75 284.161896 13449.915039 END IONS BEGIN IONS TITLE=CCMSLIB00016354529 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-3-7(2)10(12(18)19)13-8(11(16)17)5-4-6-9(14)15/h7-8,10,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?,10-/m0/s1 INCHIAUX=YGOPZWMURHQPJD-OFQRNFBNSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:3030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354529 SCANS=11502 50.352921 1540.544922 54.208191 1820.399292 58.2201 1962.288818 66.196159 1825.590088 68.093391 1978.346558 75.589577 2193.814209 86.096962 7106.060059 92.551651 3264.046387 98.060608 14440.28125 104.070572 3001.075928 110.060112 5388.147461 116.07119 12052.344727 128.070648 5042.400879 132.070343 2424.329346 144.065598 40518.421875 156.065384 5056.741699 161.539886 2067.780762 162.075836 3983.78125 166.122726 19678.820312 170.117691 4821.501953 178.737503 2003.574463 184.13324 141619.078125 184.146408 2385.442871 198.111649 2806.785889 212.128021 63794.035156 230.138565 461476.75 230.18605 3097.430176 276.113312 3843.204346 276.144012 100594.445312 276.167511 2869.586182 END IONS BEGIN IONS TITLE=CCMSLIB00016354530 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-3-7(2)10(12(18)19)13-8(11(16)17)5-4-6-9(14)15/h7-8,10,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?,10-/m0/s1 INCHIAUX=YGOPZWMURHQPJD-OFQRNFBNSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1815 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354530 SCANS=11503 50.161671 1566.538574 69.070847 4435.180176 69.426697 1775.628906 78.222168 1837.061157 86.097237 11744.700195 92.549744 2175.876221 93.28791 2193.664551 98.060593 19215.398438 99.044632 4878.177734 109.472298 1894.956787 109.790588 2137.58374 110.060661 5106.197754 112.650162 2281.007324 116.070618 8151.621094 128.07077 6355.341309 144.065536 49057.285156 156.06543 9415.952148 162.076355 5133.225098 166.122772 18164.785156 170.117981 3532.250732 184.133209 154603.0625 198.112885 2546.150146 212.128067 103322.6875 212.148804 3176.937988 214.091614 2258.493408 226.486206 2332.852539 230.138641 537326.75 232.104767 6970.205566 276.095795 5240.147949 276.143982 148373.40625 276.189728 2648.012451 END IONS BEGIN IONS TITLE=CCMSLIB00016354531 PEPMASS=298.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c1-3-7(2)10(12(18)19)13-8(11(16)17)5-4-6-9(14)15/h7-8,10,13H,3-6H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?,10-/m0/s1 INCHIAUX=YGOPZWMURHQPJD-OFQRNFBNSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354531 SCANS=11504 74.837624 1982.999268 92.549713 6008.027832 92.555023 3872.668213 142.320099 1925.09436 166.047287 13487.744141 171.062134 1936.152832 184.057816 16695.466797 185.637512 2067.407715 211.92775 2419.622559 214.919937 2421.204834 230.008942 7954.958496 252.119781 5764.826172 298.125916 99744.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016354532 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6/c13-7-2-1-4-8(11(17)18)14-9(12(19)20)5-3-6-10(15)16/h8-9,14H,1-7,13H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=LFHXGVGVNXPUET-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354532 SCANS=11505 63.75845 2221.966309 81.986794 1988.765869 84.044937 8326.974609 84.081444 56509.792969 85.029068 4900.411133 86.938141 2299.358887 92.548119 2087.414551 92.55304 4103.673828 98.060577 17724.988281 102.055267 7068.231445 116.070587 8221.196289 122.060364 16004.52832 130.050018 165953.96875 130.057755 1971.838013 130.086517 27693.574219 136.075745 22512.460938 140.069504 2809.916748 144.065598 27622.044922 162.07605 17132.09375 164.070526 45412.894531 164.108017 2569.803467 168.065521 161979.109375 168.103241 2401.178223 181.097366 3468.143799 182.081207 309962.34375 182.11557 3833.69165 184.131943 2606.0 194.86795 2647.859619 195.113266 3605.074463 199.108261 4139.843262 200.092041 5240.503418 209.128387 3878.587158 210.07605 218875.515625 227.139221 9077.512695 228.086685 261485.859375 228.12178 80887.828125 245.113129 124784.101562 245.150558 5555.352539 246.096771 3610.249512 255.134064 2895.255371 256.08075 6117.770996 273.14505 7293.137207 274.100586 2442.016113 274.128113 17303.263672 291.085114 4421.791504 291.118408 120134.585938 291.154755 56030.050781 291.187378 3402.438232 END IONS BEGIN IONS TITLE=CCMSLIB00016354533 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O6/c13-8(11(17)18)4-1-2-7-14-9(12(19)20)5-3-6-10(15)16/h8-9,14H,1-7,13H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=WTHHFZAEBRAPBU-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354533 SCANS=11506 63.75845 2221.966309 81.986794 1988.765869 84.044937 8326.974609 84.081444 56509.792969 85.029068 4900.411133 86.938141 2299.358887 92.548119 2087.414551 92.55304 4103.673828 98.060577 17724.988281 102.055267 7068.231445 116.070587 8221.196289 122.060364 16004.52832 130.050018 165953.96875 130.057755 1971.838013 130.086517 27693.574219 136.075745 22512.460938 140.069504 2809.916748 144.065598 27622.044922 162.07605 17132.09375 164.070526 45412.894531 164.108017 2569.803467 168.065521 161979.109375 168.103241 2401.178223 181.097366 3468.143799 182.081207 309962.34375 182.11557 3833.69165 184.131943 2606.0 194.86795 2647.859619 195.113266 3605.074463 199.108261 4139.843262 200.092041 5240.503418 209.128387 3878.587158 210.07605 218875.515625 227.139221 9077.512695 228.086685 261485.859375 228.12178 80887.828125 245.113129 124784.101562 245.150558 5555.352539 246.096771 3610.249512 255.134064 2895.255371 256.08075 6117.770996 273.14505 7293.137207 274.100586 2442.016113 274.128113 17303.263672 291.085114 4421.791504 291.118408 120134.585938 291.154755 56030.050781 291.187378 3402.438232 END IONS BEGIN IONS TITLE=CCMSLIB00016354534 PEPMASS=294.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6S/c1-19-6-5-8(11(17)18)12-7(10(15)16)3-2-4-9(13)14/h7-8,12H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=XFFFBZYMXBHYAR-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354534 SCANS=11507 55.019131 438932.0625 55.395821 359551.09375 56.05032 941032.875 57.101421 349630.28125 59.705681 413645.40625 60.8815 403778.96875 69.275124 369298.53125 71.049698 572171.1875 73.011459 1483909.125 88.040428 499854.34375 90.03775 493836.6875 92.551666 1701865.75 98.060539 4351927.0 99.044441 1918674.75 99.369431 385445.6875 105.774269 393800.5 111.026833 766916.3125 114.055153 2668354.25 115.021347 742005.875 116.07077 3733921.0 117.037247 3287265.25 118.032227 559891.375 121.060333 378417.6875 124.075722 3322496.5 125.042053 1142578.75 127.020798 487214.28125 129.523788 420570.25 132.048309 480157.25 136.0755 4936983.5 137.059631 1859072.875 142.085999 1565517.375 144.06546 7267916.0 145.031754 667452.25 150.058228 2475684.75 153.036819 2436932.0 154.085999 2817677.75 156.047333 443695.15625 158.174225 428870.1875 162.076126 2290398.75 165.947174 391992.09375 170.063309 60364996.0 171.047302 11835053.0 180.047165 604596.9375 182.068527 514505.28125 182.08107 36189560.0 188.073914 11277773.0 188.090652 879806.9375 193.076904 444600.4375 198.05835 7543039.5 200.074249 1023373.1875 200.091568 8602538.0 212.074066 614435.375 216.068665 11917105.0 226.053696 466411.125 230.084518 2673511.75 231.069473 2189503.0 234.079208 61284324.0 242.102219 1393308.625 244.063965 4000080.5 248.094803 90518824.0 258.079346 1717344.875 262.072205 619240.6875 276.091858 533077.125 294.100098 42880712.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354535 PEPMASS=294.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6S/c1-19-6-5-8(11(17)18)12-7(10(15)16)3-2-4-9(13)14/h7-8,12H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=XFFFBZYMXBHYAR-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:819 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354535 SCANS=11508 51.836689 107243.671875 55.018959 158519.546875 56.0504 254795.890625 60.539459 114999.773438 68.099327 121237.53125 69.43647 111905.234375 71.04966 292544.21875 73.011589 648996.3125 73.014671 141274.015625 73.195457 138803.328125 88.039673 152730.9375 90.037773 283225.125 92.549538 280227.96875 92.555023 256328.796875 98.060371 1473715.375 99.044418 672948.9375 108.080948 267903.625 108.47953 126037.851562 110.987129 131121.640625 111.026283 187774.796875 114.055008 488821.59375 115.020767 182056.4375 116.070824 1417063.375 117.037201 657094.75 118.032021 123438.867188 124.075752 792022.3125 125.042458 180989.953125 127.021103 150156.171875 131.070114 185151.6875 133.03186 148096.5625 136.075638 1921109.375 137.059448 370919.625 138.036469 186704.28125 142.086197 449118.8125 144.065445 2695459.25 144.579681 128455.851562 145.031479 284056.71875 145.049713 150915.234375 147.046906 177904.78125 150.0578 431183.375 153.036697 1000314.6875 154.086334 1177312.25 162.076096 607264.25 170.063309 15633201.0 170.07869 382318.71875 171.04718 3218646.5 177.688644 153227.0 180.046967 154208.78125 182.081085 15883650.0 186.076126 190654.546875 188.073746 3035112.0 198.058243 2178585.5 200.073868 347082.25 200.091446 3110811.0 216.068787 4412997.5 226.052994 256117.296875 230.084564 303947.3125 231.068176 490288.96875 234.079239 17020700.0 242.102234 1706029.625 244.063675 1953959.125 248.094833 18987592.0 258.079193 1362411.375 276.088501 176381.28125 294.10025 16252119.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354536 PEPMASS=294.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6S/c1-19-6-5-8(11(17)18)12-7(10(15)16)3-2-4-9(13)14/h7-8,12H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=XFFFBZYMXBHYAR-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354536 SCANS=11509 56.05043 971746.375 63.640228 283911.21875 71.049522 607593.25 73.011467 1584066.0 87.369873 376540.40625 90.03775 953600.1875 92.550522 904833.1875 92.555428 338908.65625 98.060547 5342986.0 99.044563 2209216.75 101.060211 429192.78125 108.081291 504033.53125 114.055359 2218989.0 115.021683 527702.0625 116.070892 3038768.75 117.037163 2811088.5 124.075798 3411637.75 125.042213 812295.25 126.309517 352795.53125 127.02095 603956.9375 127.160606 337999.8125 131.069855 373682.0625 132.048004 654678.6875 136.075729 4762355.5 137.059677 1366538.875 138.037506 526364.0 142.086136 1315856.375 144.065582 6852161.5 145.031998 1096234.0 147.04715 562444.5 150.058334 1644132.5 153.037048 2792497.25 154.086288 1937664.25 156.047226 417641.875 158.821564 335914.75 162.076233 1913089.75 170.063385 56489664.0 171.047546 11523044.0 182.068207 376215.6875 182.081116 31736280.0 188.074036 10325603.0 198.058182 7253921.5 200.074005 788502.4375 200.091629 7564073.0 202.090073 609908.375 216.069031 9591437.0 226.052734 379046.71875 230.085419 2374380.5 231.068573 1096928.0 234.079346 50226196.0 242.103546 545694.5 244.063812 3897806.75 248.09494 81360496.0 248.147903 524128.90625 258.078918 1792978.25 262.074188 597988.0625 294.100281 34829796.0 294.134583 777344.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354537 PEPMASS=294.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6S/c1-19-6-5-8(11(17)18)12-7(10(15)16)3-2-4-9(13)14/h7-8,12H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=XFFFBZYMXBHYAR-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354537 SCANS=11510 55.01897 81430.507812 56.050289 221390.328125 60.994148 50678.234375 66.092163 47886.34375 67.456619 52695.414062 70.027687 55134.789062 71.049667 136496.796875 72.492233 55075.179688 73.011368 247029.578125 90.037727 154537.109375 92.553062 126387.976562 94.065559 71044.125 98.06044 946437.375 99.044601 367345.28125 101.902809 60617.703125 105.921654 65421.1875 108.081306 108989.75 111.026657 104632.367188 114.055168 384647.78125 115.021584 107454.8125 116.070831 831797.75 117.037132 550273.0 118.032356 123121.429688 124.07576 582704.5 125.042084 140958.03125 127.021004 117862.742188 129.102509 64523.972656 133.031967 79914.695312 133.101212 1263585.0 136.075775 792525.8125 137.059464 249431.0 138.03717 130169.070312 142.086227 231262.515625 144.065506 1568906.25 145.031433 178074.40625 146.100723 103760.625 147.048203 105938.429688 147.103256 100368.132812 150.058548 433788.1875 153.036926 570755.875 154.086365 519428.90625 162.075912 399881.9375 170.063339 11034689.0 171.047333 2246883.5 175.108154 117336.796875 182.068237 173919.015625 182.0811 7932042.0 188.074081 2042087.625 188.090103 81898.101562 198.058456 1606393.25 200.073929 268831.53125 200.091385 1767118.5 212.074448 94455.109375 216.068832 2646497.75 226.052917 132571.296875 230.084976 353949.0 231.067825 345961.625 234.079269 12152336.0 242.101715 631105.8125 244.063934 912807.5625 248.094925 16584065.0 258.079468 544713.0625 262.073883 170808.640625 294.100311 9100608.0 311.270477 67138.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016354538 PEPMASS=316.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6S/c1-19-6-5-8(11(17)18)12-7(10(15)16)3-2-4-9(13)14/h7-8,12H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=XFFFBZYMXBHYAR-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354538 SCANS=11511 54.430691 8073.149414 62.229229 8478.179688 62.450459 9383.030273 70.518478 8849.683594 76.78978 10233.803711 79.019508 10552.232422 82.907806 8789.371094 92.550163 11621.229492 94.741814 8255.639648 114.985313 11195.443359 129.57579 9927.677734 136.706055 9876.365234 139.036362 11693.010742 167.03183 57796.898438 172.039749 98637.09375 178.083908 11680.674805 183.050003 11399.276367 222.073029 20492.910156 224.980148 9712.146484 256.060852 63219.699219 266.045563 13757.80957 268.089996 11321.261719 270.075897 25206.1875 284.055634 43606.824219 298.070953 96221.445312 316.082184 2959917.75 316.156891 16790.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016354539 PEPMASS=316.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6S/c1-19-6-5-8(11(17)18)12-7(10(15)16)3-2-4-9(13)14/h7-8,12H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=XFFFBZYMXBHYAR-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354539 SCANS=11512 72.141602 29098.423828 92.549927 104289.375 92.555313 30674.669922 111.070396 36985.238281 134.10202 36919.160156 167.030914 104104.054688 172.040375 223737.65625 222.073624 51984.746094 233.030548 37640.597656 244.427231 36727.386719 256.060608 149874.9375 266.045624 114705.117188 267.453827 34572.566406 270.074646 58005.632812 284.055695 45259.390625 298.070557 102308.09375 316.082306 7516933.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354540 PEPMASS=277.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-7(10(16)17)3-2-6-13-8(11(18)19)4-1-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=KXDQMPCOGJHUHV-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354540 SCANS=11513 52.99197 1910.657959 55.019058 3318.706543 62.22377 1906.516235 70.029373 4568.678223 70.062508 3218.487305 70.065887 31941.234375 82.065613 4539.638184 87.055832 8060.483398 88.341721 2440.801025 91.376846 2005.109131 92.551918 5577.689453 98.060516 34374.539062 99.044418 5007.28418 110.060371 4552.650391 116.070839 85419.617188 124.075829 4522.949707 126.055161 24754.919922 128.070541 19848.548828 133.060867 6272.523438 144.065521 30131.615234 144.077164 3364.877686 148.583237 2218.640137 150.054871 27412.857422 152.070602 3808.783691 153.10202 9454.367188 154.049759 78391.148438 154.085922 11035.234375 162.075684 8205.402344 167.081482 6082.912109 168.065506 41757.300781 168.10173 11129.708984 170.081238 15581.702148 172.060242 85863.367188 174.09137 9295.686523 185.092133 20011.787109 185.13623 4297.827148 186.075989 42185.734375 186.112061 4711.324219 188.090668 2924.617188 195.075974 3136.558594 195.112823 70546.007812 196.060455 280763.03125 200.055405 10616.141602 213.088074 5824.697754 213.123138 82414.96875 214.07164 130449.015625 214.10704 270090.25 214.128464 4990.141113 218.065842 41973.671875 230.13765 2726.467773 231.097427 348845.375 231.121765 3942.326172 231.140778 32476.837891 232.081375 31275.240234 241.080887 3893.515869 241.118103 47878.996094 242.065552 73078.265625 242.100891 4167.844727 246.314667 2705.578857 259.128387 29561.925781 260.112671 122228.882812 277.07254 5128.722168 277.102936 113393.757812 277.139435 73654.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016354541 PEPMASS=299.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-7(10(16)17)3-2-6-13-8(11(18)19)4-1-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=KXDQMPCOGJHUHV-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354541 SCANS=11514 50.73526 1700.410645 57.4865 1568.050537 59.140621 1662.916504 59.23888 1838.760742 60.493179 1627.755371 65.076286 1825.510132 66.275993 1758.476196 68.734772 1983.043701 92.550613 8387.462891 93.018288 1796.721313 95.45797 2263.588623 135.053177 3317.933838 136.037415 2897.251709 137.068604 26841.890625 138.052597 55682.636719 141.01976 2164.050293 155.079117 11305.138672 163.033279 2931.993652 163.053497 2281.209717 166.047546 27257.513672 167.032104 3692.52417 184.058105 22482.353516 184.888855 2319.65332 192.099594 5862.086914 229.005737 5664.291992 229.989136 3069.57959 231.010468 12799.256836 235.105316 6121.10498 236.088898 20291.154297 263.100464 12576.286133 276.190247 2148.40332 281.110626 290071.875 281.142792 5544.609863 282.09494 37564.609375 299.121124 135606.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016354542 PEPMASS=277.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-6-2-4-8(11(18)19)13-7(10(16)17)3-1-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=KGESCLSXQZFPJR-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354542 SCANS=11515 52.99197 1910.657959 55.019058 3318.706543 62.22377 1906.516235 70.029373 4568.678223 70.062508 3218.487305 70.065887 31941.234375 82.065613 4539.638184 87.055832 8060.483398 88.341721 2440.801025 91.376846 2005.109131 92.551918 5577.689453 98.060516 34374.539062 99.044418 5007.28418 110.060371 4552.650391 116.070839 85419.617188 124.075829 4522.949707 126.055161 24754.919922 128.070541 19848.548828 133.060867 6272.523438 144.065521 30131.615234 144.077164 3364.877686 148.583237 2218.640137 150.054871 27412.857422 152.070602 3808.783691 153.10202 9454.367188 154.049759 78391.148438 154.085922 11035.234375 162.075684 8205.402344 167.081482 6082.912109 168.065506 41757.300781 168.10173 11129.708984 170.081238 15581.702148 172.060242 85863.367188 174.09137 9295.686523 185.092133 20011.787109 185.13623 4297.827148 186.075989 42185.734375 186.112061 4711.324219 188.090668 2924.617188 195.075974 3136.558594 195.112823 70546.007812 196.060455 280763.03125 200.055405 10616.141602 213.088074 5824.697754 213.123138 82414.96875 214.07164 130449.015625 214.10704 270090.25 214.128464 4990.141113 218.065842 41973.671875 230.13765 2726.467773 231.097427 348845.375 231.121765 3942.326172 231.140778 32476.837891 232.081375 31275.240234 241.080887 3893.515869 241.118103 47878.996094 242.065552 73078.265625 242.100891 4167.844727 246.314667 2705.578857 259.128387 29561.925781 260.112671 122228.882812 277.07254 5128.722168 277.102936 113393.757812 277.139435 73654.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016354543 PEPMASS=299.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-6-2-4-8(11(18)19)13-7(10(16)17)3-1-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=KGESCLSXQZFPJR-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354543 SCANS=11516 50.73526 1700.410645 57.4865 1568.050537 59.140621 1662.916504 59.23888 1838.760742 60.493179 1627.755371 65.076286 1825.510132 66.275993 1758.476196 68.734772 1983.043701 92.550613 8387.462891 93.018288 1796.721313 95.45797 2263.588623 135.053177 3317.933838 136.037415 2897.251709 137.068604 26841.890625 138.052597 55682.636719 141.01976 2164.050293 155.079117 11305.138672 163.033279 2931.993652 163.053497 2281.209717 166.047546 27257.513672 167.032104 3692.52417 184.058105 22482.353516 184.888855 2319.65332 192.099594 5862.086914 229.005737 5664.291992 229.989136 3069.57959 231.010468 12799.256836 235.105316 6121.10498 236.088898 20291.154297 263.100464 12576.286133 276.190247 2148.40332 281.110626 290071.875 281.142792 5544.609863 282.09494 37564.609375 299.121124 135606.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016354544 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO6/c17-13(18)8-4-7-11(14(19)20)16-12(15(21)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,16H,4,7-9H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=SSMVRIWWYLOBFE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2960 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354544 SCANS=11517 51.016979 2250.954834 55.019218 3020.450195 56.05035 4964.328613 64.430473 2642.383545 66.029831 3214.728516 70.065811 3421.666992 71.049873 4215.253906 73.432617 2253.326416 80.050148 3721.390137 82.065941 3508.404053 91.055283 9055.275391 92.549713 4074.676758 92.554848 4185.802246 94.079689 2478.771973 95.061127 2926.669189 98.060478 92952.179688 98.066887 3143.043213 99.044518 13167.504883 103.054573 22099.517578 105.070312 7279.300293 107.049377 8283.251953 114.055428 17252.025391 116.070869 46506.03125 117.054977 5660.594727 118.065826 4159.335938 119.073303 26730.322266 120.080971 97725.648438 121.064659 5287.587891 122.060066 3201.378906 126.055183 10178.695312 128.070755 11672.200195 128.788757 2744.333252 129.06955 7722.343262 131.049088 34145.554688 136.075684 8622.051758 141.069885 5092.375977 144.065323 9487.910156 145.048584 3599.172363 145.053574 3678.599609 145.064804 35676.722656 148.086792 2645.205322 149.026749 41296.878906 149.059708 9013.972656 154.049744 34047.722656 154.08609 11178.37207 155.085495 11878.267578 156.080231 3084.188477 157.065445 5137.773438 158.096466 26298.408203 162.076401 9274.080078 166.086044 19692.251953 166.097412 5430.856934 172.06044 54486.636719 172.074081 4850.353516 172.111862 29900.263672 182.081131 47146.464844 182.096512 6034.330566 182.350952 2942.382812 183.080399 7163.154785 184.108826 8551.171875 200.055466 10624.563477 200.091156 66875.65625 200.107101 461896.34375 204.101547 16286.185547 211.955994 2933.143311 212.102768 11561.400391 218.067642 23188.955078 218.117447 404666.40625 228.084732 24692.603516 228.105957 3651.310791 230.112625 3354.950439 246.063873 4987.307129 246.06926 5470.436523 246.112518 569670.375 264.081024 8387.854492 264.093964 47411.644531 264.122742 1444511.875 264.180817 10806.538086 274.106873 3812.588623 292.068817 4760.294434 310.072601 3919.506104 310.093475 30474.349609 310.12793 363794.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354545 PEPMASS=260.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C11H17NO6/c13-9(14)5-1-3-7(10(15)16)12-6-2-4-8(12)11(17)18/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LYONMVUWLPLCJR-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2368 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354545 SCANS=11518 56.623772 2744.62915 57.369789 2629.675537 70.062798 3100.843018 70.06591 26103.769531 87.096558 2796.706055 92.552116 15429.911133 96.081467 4907.904297 99.044357 13757.701172 116.070839 22021.109375 117.055099 3445.550293 130.522247 3242.45752 144.081085 4713.816895 145.049316 10220.665039 145.08345 5356.801758 152.070114 4305.084961 154.086182 150682.984375 168.082352 2824.106201 168.085709 4259.415527 168.101776 87983.070312 168.114487 3075.898682 186.112259 32705.011719 196.078323 4477.425781 196.097244 6270.337402 198.077011 5788.376953 214.052963 5676.222168 214.064835 14235.954102 214.107269 2122341.25 214.141174 13486.866211 214.149902 13895.693359 221.165695 3528.41626 242.102127 10083.228516 260.068604 10189.373047 260.080383 5086.270508 260.112793 769372.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354546 PEPMASS=260.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C11H17NO6/c13-9(14)5-1-3-7(10(15)16)12-6-2-4-8(12)11(17)18/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LYONMVUWLPLCJR-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354546 SCANS=11519 50.431561 9148.200195 55.064121 10102.81543 56.07671 11257.696289 58.537441 9713.199219 63.321209 10846.889648 70.065872 67348.273438 74.248001 10305.126953 89.416191 12340.000977 91.33242 10412.912109 92.548592 21470.292969 92.554466 23031.613281 99.044479 39275.898438 114.055099 12504.191406 116.070747 48849.296875 128.098511 12021.414062 140.107544 11133.683594 145.048874 11825.40918 152.069946 12993.501953 152.107132 11963.949219 154.086136 288712.28125 168.101547 220203.03125 186.112457 117211.460938 196.096558 46156.359375 198.075974 27446.849609 214.064743 37904.066406 214.107162 5027418.5 220.454041 11255.681641 242.10173 137866.609375 260.11261 1476170.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354547 PEPMASS=282.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C11H17NO6/c13-9(14)5-1-3-7(10(15)16)12-6-2-4-8(12)11(17)18/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LYONMVUWLPLCJR-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354547 SCANS=11520 51.378769 1401.558594 52.748772 2206.833984 58.377651 1557.175903 59.211731 1721.337158 66.705811 1818.409058 69.914818 1784.522461 77.298058 1837.01123 85.684662 1652.657227 100.944633 1978.459595 105.54557 1975.944092 123.041496 16413.3125 128.214157 2012.84436 136.036316 4730.435059 138.052567 30999.523438 147.05455 2696.150879 167.031555 6399.527832 174.088547 18511.283203 181.868378 2143.410645 192.098938 23626.025391 192.112183 2468.475342 220.094391 3291.520996 230.659958 1961.091064 236.086014 10824.259766 236.103104 24093.376953 242.449707 1975.670654 242.613754 2060.550537 264.097382 3358.499512 267.855927 2352.793213 277.307465 1985.326782 282.094391 362971.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016354548 PEPMASS=282.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C11H17NO6/c13-9(14)5-1-3-7(10(15)16)12-6-2-4-8(12)11(17)18/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LYONMVUWLPLCJR-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354548 SCANS=11521 65.015617 5838.963379 70.522614 7085.182617 81.098587 6322.468262 81.569603 6115.918457 92.549339 12251.525391 112.642036 7308.931641 121.401863 8117.058105 123.041924 86013.96875 136.036926 81943.53125 138.052536 190085.4375 167.031876 33001.738281 168.417923 8026.74707 169.047302 10353.895508 174.089081 116672.023438 192.09938 160730.125 220.094894 12038.850586 236.087616 136881.171875 238.105469 18049.783203 264.097107 8355.572266 282.094513 2427863.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354549 PEPMASS=250.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO7/c11-4-6(9(16)17)10-5(8(14)15)2-1-3-7(12)13/h5-6,10-11H,1-4H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=NAVKZFQYKJHENS-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2982 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354549 SCANS=11522 55.018959 2503.148926 58.660332 1602.555786 60.045238 4296.333496 78.735023 1776.494751 84.081398 7928.683105 88.039803 24601.412109 92.268173 2498.943115 92.551399 14906.761719 98.060417 7543.871094 99.044411 5840.559082 106.050232 9286.792969 112.07608 28499.011719 114.05513 2076.253174 116.070961 5578.760254 120.223679 2196.32959 124.075737 19921.179688 126.054863 3461.829102 140.070557 303481.09375 140.081772 5146.678711 144.055374 1984.445068 144.064697 11002.90625 150.055542 4454.629883 158.081039 60697.351562 167.713318 2089.425049 168.06543 57177.210938 186.021881 6613.135254 186.075974 156839.28125 186.093414 4044.191406 196.06041 47473.128906 204.086639 544607.75 204.12619 3423.365967 212.173553 1987.30603 214.070847 79453.203125 232.081207 3437.644287 248.144501 2879.450928 250.091782 165841.140625 250.174377 4628.416016 250.216385 5585.270508 END IONS BEGIN IONS TITLE=CCMSLIB00016354550 PEPMASS=264.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO7/c1-5(12)8(10(17)18)11-6(9(15)16)3-2-4-7(13)14/h5-6,8,11-12H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=IKYRZQIDVWKRIN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354550 SCANS=11523 55.019001 4384.870117 56.050388 6448.566406 58.421322 2349.117188 71.049873 4708.96875 74.060852 10334.288086 94.065643 5614.509277 96.06897 3364.911621 98.060417 16771.634766 99.044373 22404.769531 100.075996 2426.972656 101.059486 2521.794434 102.04847 2622.965332 102.055389 104734.257812 102.060547 2042.87439 102.062363 3621.661865 104.344658 2129.69751 108.081192 14944.756836 110.060333 9873.290039 111.827873 2179.25708 112.075996 78369.796875 114.036873 2096.617432 116.070923 6737.57373 117.054703 3585.257812 120.003014 2777.103516 120.065567 15365.087891 120.081612 2420.276367 122.059761 3461.28833 123.067886 5028.474121 126.091011 4796.384766 128.070709 19158.716797 136.075745 15978.709961 137.083771 2451.369141 138.054764 3338.509521 138.091385 38237.980469 140.07016 3887.554443 144.065308 3765.682129 145.048874 3776.533936 150.729065 2509.54834 154.086182 678854.125 156.065384 18798.140625 156.101517 5359.501953 158.081146 9363.394531 164.070312 18993.638672 164.106186 3118.098633 172.081467 5236.114258 172.096664 187526.5625 172.111832 4288.919434 174.075943 54580.222656 182.0811 203864.171875 184.060577 21609.027344 184.096283 3855.640625 200.038498 15443.898438 200.091644 166988.578125 206.039215 2502.917236 210.075943 125491.742188 218.046692 7754.095215 218.056931 6042.229004 218.102158 767410.5 228.086365 201413.84375 246.034012 5075.751953 246.096741 68349.023438 253.67865 2749.011719 264.048584 19222.75 264.107452 390684.8125 264.152405 10374.927734 264.170105 3051.351807 264.232208 10538.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016354551 PEPMASS=264.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO7/c1-5(12)8(10(17)18)11-6(9(15)16)3-2-4-7(13)14/h5-6,8,11-12H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=IKYRZQIDVWKRIN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:3007 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354551 SCANS=11524 50.793961 5601.342285 54.708221 5796.066895 55.01899 9635.898438 56.050499 13367.338867 57.863762 5598.010254 71.049957 11997.039062 74.060654 25549.927734 79.299683 6630.057129 79.932587 6434.507812 84.190483 7525.120605 91.842789 6904.78125 92.24279 6568.697754 92.553467 16941.697266 94.065613 10272.876953 98.06057 28011.804688 99.044739 38358.140625 102.055367 174158.578125 102.096626 8052.10498 108.081299 15086.161133 110.060593 13839.473633 112.075928 168897.140625 116.070877 9727.008789 120.065697 28282.330078 123.068207 12069.18457 126.09082 9415.359375 128.070877 33516.300781 132.407562 6993.88916 136.075623 21169.294922 138.054977 7710.630859 138.091263 45102.933594 141.452713 7015.661621 154.086197 1258833.25 156.064835 35129.132812 156.101944 11937.030273 158.081207 18424.763672 164.070587 23931.796875 172.09671 483408.15625 172.119064 9531.855469 174.076294 96292.085938 182.081085 306492.8125 184.059479 38513.679688 200.091721 329434.71875 210.076065 167440.984375 216.123672 8212.069336 218.102173 1805621.0 228.08638 234005.109375 246.096786 149754.015625 264.107513 759179.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354552 PEPMASS=286.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO7/c1-5(12)8(10(17)18)11-6(9(15)16)3-2-4-7(13)14/h5-6,8,11-12H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=IKYRZQIDVWKRIN-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354552 SCANS=11525 69.070793 3252.59668 70.06636 1891.501343 74.060799 7525.151855 86.097031 17845.193359 88.040092 5871.636719 92.551567 8756.671875 97.076561 4214.932617 98.096916 31108.460938 109.076309 9534.081055 110.504753 2264.323486 112.112709 3036.162354 114.055199 3734.469482 116.107422 20672.146484 124.112007 6375.990723 142.12265 414252.65625 144.102036 45730.191406 146.117538 34178.695312 153.066406 4148.299805 154.026184 6434.5 160.133224 16888.392578 162.08873 4052.652588 167.031403 2452.052246 170.117432 4771.348633 188.128036 464790.0 190.107056 3437.972412 222.089523 14992.226562 224.051682 12132.654297 240.099289 472144.34375 242.063004 34086.140625 268.077789 11596.351562 277.225189 2319.753174 286.025146 2376.94751 286.034454 2482.478271 286.104004 168896.25 286.171936 12650.665039 END IONS BEGIN IONS TITLE=CCMSLIB00016354553 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354553 SCANS=11526 52.173012 1871.766602 58.353241 2012.513794 82.317963 2395.215088 92.549927 6664.259277 94.48452 2236.90625 98.060463 2993.804199 104.812019 2208.410889 116.07077 3025.130859 118.065437 19505.494141 121.634132 2540.11792 126.055153 4257.189941 128.070633 11823.717773 130.065552 7323.996582 132.070679 5455.26416 132.080841 147862.234375 142.065201 5373.947754 143.073105 3282.361084 144.065414 5351.845703 144.08075 50728.136719 146.060028 330753.0625 154.049606 18320.542969 158.083893 15864.143555 160.075562 5453.84082 162.076431 7631.769531 170.05983 17839.939453 172.060394 29123.710938 188.070541 899175.3125 200.055634 5846.647461 218.065903 16242.353516 230.117035 5179.833984 239.116913 4985.935547 257.129669 4201.555664 285.12085 13585.413086 286.107574 10062.68457 303.133423 52487.554688 349.095673 4031.112061 349.138824 80268.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354554 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1978 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354554 SCANS=11527 55.13221 1935.7323 63.257648 2096.607178 68.085777 1955.809204 72.432961 1928.317383 80.135406 2059.306396 92.549133 3798.196045 92.554932 3206.788086 117.587044 2532.73584 118.065292 7979.388672 128.070572 4672.43457 130.065247 3138.366699 132.080841 58480.5 139.668732 2867.947266 144.064957 2426.626465 144.080963 25776.648438 146.060028 131038.125 154.049835 6697.203125 158.083908 6565.717285 162.07608 3870.023438 170.060028 7489.532715 172.06041 13667.133789 188.070541 396085.03125 218.066116 6587.314941 258.255737 2407.044922 285.123566 6248.470703 303.133301 28338.464844 349.138794 36882.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016354555 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2962 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354555 SCANS=11528 51.635632 1815.762085 75.789078 2546.4021 77.661568 2236.926514 87.643967 2234.419434 92.547836 3707.55835 92.554077 6619.432617 118.065712 13666.404297 126.055077 4370.047363 128.070694 3996.743896 130.06517 4172.64209 132.080826 80257.78125 134.194351 2332.902588 144.080734 36462.058594 146.060028 219658.796875 154.049744 10036.851562 155.852997 2387.573486 158.084259 12254.526367 160.075623 2562.982422 162.076111 6935.018555 169.116745 2319.892334 170.059586 13363.399414 172.060165 16128.46582 188.070572 566829.3125 214.683655 2042.348511 218.06575 5366.142578 236.034561 2326.326904 239.117081 3952.475342 257.128418 2995.189941 285.123413 7850.972656 286.107574 8218.277344 303.133484 49867.351562 349.139374 45155.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016354556 PEPMASS=371.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354556 SCANS=11529 59.169479 1887.498901 63.733799 1870.668823 93.815536 2123.097412 95.117218 1915.570801 98.573807 2008.363892 133.925003 2789.326904 161.131882 3792.244629 166.047348 8645.74707 182.057388 37440.984375 184.058151 15064.500977 196.058456 7957.076172 210.052383 45805.492188 227.079224 9025.009766 230.232452 2425.348877 240.048538 11443.424805 288.771698 2715.946289 325.11496 3965.250244 371.121124 142959.046875 371.292358 3294.914795 383.972412 2450.274902 END IONS BEGIN IONS TITLE=CCMSLIB00016354557 PEPMASS=371.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O6/c20-15(21)7-3-6-13(16(22)23)19-14(17(24)25)8-10-9-18-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-14,18-19H,3,6-8H2,(H,20,21)(H,22,23)(H,24,25) INCHIAUX=JKTLOUKGRNEICE-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354557 SCANS=11530 50.149879 1639.974365 77.898643 2055.068359 78.661278 2052.691895 92.551804 4134.554688 95.549767 1862.116943 111.556129 2146.952637 166.047379 5231.175781 182.057571 21071.09375 184.057739 8491.225586 196.058212 4470.227051 210.052231 22156.605469 227.079071 4280.828125 281.125549 3127.610352 311.5867 2414.210693 330.738892 2796.237061 371.121155 83129.070312 371.168427 5164.979004 371.293518 3858.605713 END IONS BEGIN IONS TITLE=CCMSLIB00016354558 PEPMASS=326.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-10-6-4-9(5-7-10)8-12(15(22)23)16-11(14(20)21)2-1-3-13(18)19/h4-7,11-12,16-17H,1-3,8H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=SANDPFCPZSSKJT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:3003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354558 SCANS=11531 52.737209 2155.291016 59.936531 1765.70813 60.349411 2134.155273 92.552193 7943.491699 95.049751 2457.502441 95.126167 2198.896973 98.060471 23354.759766 99.044502 4028.536865 102.415619 2046.373291 107.049698 7349.591797 116.070908 25075.683594 119.049469 24833.289062 121.06498 4909.702148 122.375778 2404.342285 123.044159 54797.605469 135.067856 31428.109375 136.075745 20214.730469 144.065155 13275.109375 147.044022 41209.003906 161.059647 5608.609375 162.076004 35133.972656 165.054581 103188.46875 173.059845 3544.139404 174.09111 5688.35498 188.107895 5258.68457 199.075714 2750.717529 205.379517 2190.798096 216.1017 88180.53125 234.112091 89941.835938 245.08577 2560.251465 246.896774 2353.233398 262.107178 152158.84375 280.117676 453793.59375 290.102783 3000.385254 326.122955 133519.0625 326.162598 4387.910156 END IONS BEGIN IONS TITLE=CCMSLIB00016354559 PEPMASS=326.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-10-6-4-9(5-7-10)8-12(15(22)23)16-11(14(20)21)2-1-3-13(18)19/h4-7,11-12,16-17H,1-3,8H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=SANDPFCPZSSKJT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354559 SCANS=11532 53.072689 1673.696533 53.335201 1848.655151 56.590561 1785.613892 56.789902 1802.464844 59.094349 1931.682739 59.645168 2028.780762 75.680542 2026.803833 75.686394 1703.280518 75.800888 2192.728027 78.305359 1904.536377 92.549873 2611.480469 95.25621 2118.799805 98.060501 4979.616211 98.816513 2100.899414 110.815163 2384.81543 112.076012 3014.352295 116.070923 7338.173828 119.04937 7109.842773 120.966568 9181.586914 123.044144 12001.12793 133.031982 3263.072266 135.068008 9313.901367 136.075729 4909.546875 147.044037 9739.895508 155.014053 5428.375977 160.079315 4907.04541 162.076004 11058.587891 165.054672 26259.728516 177.426102 2155.085205 185.591476 2142.477783 194.018829 13497.967773 200.07193 15868.980469 206.084732 7890.900391 214.023834 3454.745117 216.102051 22944.728516 228.042923 3149.075195 228.066132 69129.3125 232.034439 7185.364746 234.11264 20972.148438 246.07692 17559.339844 262.107269 43007.0625 280.117737 108777.0625 280.148956 3923.851562 308.032623 18203.019531 326.043121 86353.210938 326.122528 33285.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016354560 PEPMASS=348.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H19NO7/c17-10-6-4-9(5-7-10)8-12(15(22)23)16-11(14(20)21)2-1-3-13(18)19/h4-7,11-12,16-17H,1-3,8H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=SANDPFCPZSSKJT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354560 SCANS=11533 59.700878 1883.008301 83.440804 2032.274048 91.157158 2370.875732 92.553093 2793.023682 136.061707 3399.210205 166.047333 11376.242188 184.058044 23024.777344 204.063171 7408.258789 258.10849 3084.124512 302.099121 8127.575684 330.092926 5133.797852 348.104889 173294.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016354561 PEPMASS=262.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)9(11(17)18)12-7(10(15)16)4-3-5-8(13)14/h6-7,9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=WUGFFOMPOIHIAT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354561 SCANS=11534 55.60672 1794.654053 71.050133 1974.511963 71.073891 1913.921387 72.081711 9213.06543 92.553101 7698.089355 98.060364 12792.041016 99.044403 4731.553711 110.097031 5332.204102 116.070892 12507.957031 117.055321 2235.75 118.086143 2847.828857 124.111732 3313.034668 136.684143 2526.922607 144.065323 10189.666992 145.084564 3525.228271 152.106949 59715.476562 156.102188 6474.587402 170.062744 3195.28418 170.09639 3348.866211 170.105728 2143.770752 170.117401 235191.5625 198.112366 293073.96875 216.068008 3998.876953 216.080292 3415.751709 216.12291 715823.4375 262.127991 243250.765625 262.192383 7402.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016354562 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)9(11(17)18)12-7(10(15)16)4-3-5-8(13)14/h6-7,9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=WUGFFOMPOIHIAT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:2970 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354562 SCANS=11535 52.88578 3881.768799 54.552181 5434.274414 58.439079 4104.411621 64.156517 4870.472168 72.081528 38468.347656 76.269363 5182.07373 83.765739 4939.242676 92.550842 18303.042969 92.556229 5547.048828 98.060677 36654.113281 99.044563 19973.230469 110.096733 17742.453125 116.071022 52853.210938 124.111847 9906.44043 144.065552 33818.507812 145.049515 9458.751953 149.391907 5897.368164 152.094437 7361.362793 152.106949 203870.546875 152.116577 4900.885742 156.101608 12053.582031 170.063156 8028.338867 170.117477 809535.625 198.112427 705503.375 198.13118 13999.862305 216.067719 10733.500977 216.123001 2564969.75 226.106461 8879.191406 262.098175 5198.114258 262.128387 574906.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354563 PEPMASS=284.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)9(11(17)18)12-7(10(15)16)4-3-5-8(13)14/h6-7,9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=WUGFFOMPOIHIAT-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch1_P7_A1.mzML:scan:1969 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354563 SCANS=11536 63.803692 1899.341431 80.594681 1684.941406 92.552727 2195.498291 105.371628 2092.016113 136.948898 1919.238159 140.068222 4906.245117 166.047379 31488.824219 167.031097 5992.917969 176.10437 6611.770996 179.924393 1933.31958 184.057953 58230.042969 194.115356 4738.802734 209.783615 2079.486572 220.093521 3186.246094 238.104767 33593.808594 266.098572 11095.083984 284.05777 12660.419922 284.110229 438935.65625 284.330688 3763.585205 END IONS BEGIN IONS TITLE=CCMSLIB00016354564 PEPMASS=362.304 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23(25)26)21-18-15-14-16-19-21/h14-16,18-19,22,24H,2-13,17,20H2,1H3,(H,25,26) INCHIAUX=RMEUEFUBRPLRLK-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354564 SCANS=11537 50.421001 62648.0625 50.711761 50660.902344 50.899109 61297.621094 57.070759 531065.5 58.09108 60992.253906 69.070686 93632.554688 70.126717 58982.476562 71.086311 507818.71875 79.054848 1751125.0 79.07338 87629.515625 83.086014 120945.429688 85.101677 599501.3125 90.574509 120294.265625 91.054672 167189.28125 92.548843 82976.765625 92.554024 85988.617188 95.049461 373976.125 95.085938 78807.765625 102.132446 71714.6875 106.065392 1276287.5 107.0494 6190535.0 107.05542 81678.6875 117.070107 106195.953125 120.080727 365729.8125 123.043877 256014.0 131.049011 638369.25 135.022369 207335.140625 135.043915 26528214.0 135.065063 195661.078125 137.059311 479993.3125 145.064514 603612.625 149.05954 7658581.0 151.075119 5044591.5 152.070496 640799.75 153.054382 172934.5 159.080292 821926.4375 161.096039 120240.367188 163.075012 3615303.5 166.085678 101667.070312 173.095703 192597.265625 177.090775 1432091.25 182.20755 68404.25 191.106247 237134.59375 211.79744 62787.335938 215.142242 77305.515625 226.252594 1313453.625 228.268234 11298547.0 240.268509 237479.28125 316.299316 27440224.0 316.37384 139240.4375 323.324341 103710.703125 327.267792 110276.367188 345.278046 1995393.5 362.304596 61129392.0 362.399078 367388.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016354565 PEPMASS=362.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23(25)26)21-18-15-14-16-19-21/h14-16,18-19,22,24H,2-13,17,20H2,1H3,(H,25,26) INCHIAUX=RMEUEFUBRPLRLK-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354565 SCANS=11538 57.070629 54128.59375 69.070557 25219.888672 70.545914 13501.165039 71.086197 80323.265625 77.039452 21116.103516 79.054871 219796.359375 83.086113 20195.052734 85.101723 77158.289062 90.574783 23640.166016 91.054703 46711.566406 92.549812 31239.966797 92.554932 16300.731445 95.049408 58211.664062 95.085991 17945.275391 103.054619 24886.111328 105.070107 22647.53125 106.065422 197266.03125 107.049431 934267.5 107.656181 14103.463867 117.070084 29867.40625 120.081017 39253.28125 122.096207 15307.125 123.044151 63991.589844 131.049011 165239.796875 131.084885 19862.646484 132.959946 12703.37793 133.06485 21609.576172 135.043945 3992870.5 137.059677 134146.484375 144.080566 31206.03125 145.064697 185252.578125 147.081146 16441.337891 149.059601 1932660.625 151.065826 32645.435547 151.07518 1204939.25 152.070053 91924.210938 152.212845 17472.21875 153.054733 41370.976562 156.45015 15136.009766 159.080246 232266.390625 161.095917 49816.367188 163.075089 1036033.875 173.095657 34926.703125 177.090668 321350.71875 177.105148 28438.599609 191.106506 57538.507812 201.101593 15355.185547 226.252747 215484.046875 228.268356 1717343.25 240.267654 130871.0625 241.675507 16470.191406 305.040131 16481.859375 316.299377 4187984.75 327.266998 20602.113281 344.259674 22893.951172 345.278351 542862.4375 362.304688 11213900.0 362.398102 65392.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016354566 PEPMASS=362.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-22(23(25)26)21-18-15-14-16-19-21/h14-16,18-19,22,24H,2-13,17,20H2,1H3,(H,25,26) INCHIAUX=RMEUEFUBRPLRLK-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354566 SCANS=11539 57.070671 9774.68457 58.106602 2273.270508 65.888153 2037.042358 71.086182 2709.464111 81.07032 4254.265625 84.409286 2632.05957 90.977097 7483.009766 91.123703 2457.629395 92.549263 5681.872559 93.609657 2576.919189 95.08577 7468.907227 97.065392 3542.240479 97.101448 2643.361572 103.054863 2798.05249 105.070091 8586.53125 106.073189 5431.319824 107.049118 3171.297607 107.086548 2901.457275 113.096161 2817.627686 119.085609 7395.100586 121.064812 3586.177979 121.101288 3059.991943 123.043999 9731.972656 123.080147 3537.755127 123.117104 2506.086182 127.075783 2483.168457 129.887909 2498.505371 131.048996 21084.964844 131.084808 4502.894043 133.1017 3528.290283 135.043716 14124.941406 137.059631 15755.123047 139.074631 2429.942383 145.064667 20483.126953 145.100677 3326.34082 145.279556 2266.072754 147.080307 3124.84668 149.059616 242039.34375 151.075211 145809.8125 158.963654 8079.524414 159.080292 25738.78125 161.009766 2523.620361 161.096069 5946.089355 163.075073 131257.53125 165.090469 13196.732422 166.085831 5185.77002 169.086594 3850.472168 173.095673 5847.276367 175.110748 2802.156982 177.090698 39546.398438 179.062119 4566.644531 181.077408 4926.950684 183.057068 5664.131836 187.110626 2992.408447 189.09053 2581.358643 191.10672 5912.180176 195.093124 3553.098633 197.073166 7934.203613 201.128418 2651.13501 209.080597 2886.945801 223.088043 5763.050781 225.066605 3868.916748 226.251923 4046.358154 228.267395 3979.641846 229.158325 3922.047607 240.268875 2776.046631 245.15358 7222.829102 263.120911 3374.269531 263.371948 2536.263916 267.113617 4741.62793 281.130463 7098.319336 281.174561 2673.503906 291.116119 3277.603027 291.196686 5783.958496 295.225433 3334.209961 295.481445 2659.179443 309.124542 18078.748047 309.205109 3589.010254 316.299408 19839.615234 327.135193 25181.408203 344.184814 2816.696045 345.144806 24061.865234 345.278198 59552.933594 362.304657 405540.40625 362.370697 24743.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016354567 PEPMASS=437.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C24H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-21(24(28)29)18-20-15-16-23(27)22(19-20)26(30)31/h15-16,19,21,25,27H,2-14,17-18H2,1H3,(H,28,29)/t21-/m0/s1 INCHIAUX=ADKHKHGJLXYIFG-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354567 SCANS=11540 57.07077 158411.046875 60.857109 5278.494141 63.499199 5394.430664 71.086288 156915.5 80.050293 6292.650391 85.101753 122051.820312 88.039932 10257.478516 92.548752 6800.315918 92.553871 8566.445312 97.821777 12797.456055 102.307663 6206.583984 108.04438 9744.587891 109.322594 15034.448242 109.922211 6615.839844 117.044777 44131.710938 121.028687 8984.411133 133.052261 11898.176758 135.054871 18807.873047 136.038925 49288.738281 139.623642 6993.128906 146.046677 11834.81543 148.03891 30312.966797 163.050232 13107.359375 164.033997 160740.6875 164.046951 11847.444336 166.049652 317225.5625 168.01413 12091.837891 168.028854 323358.375 174.091461 11192.59082 181.060516 1754264.875 182.044312 11741.621094 192.028992 14773.726562 195.076233 480616.78125 209.057037 8289.365234 210.024033 5261.755859 210.039429 250666.796875 210.059708 9367.536133 223.070923 22407.509766 226.252777 11362.701172 227.043106 9571.848633 227.065826 214634.640625 228.268097 127402.679688 238.251999 7645.792969 251.853775 6882.521973 284.25766 7520.663574 312.148804 7490.348145 317.824341 7392.418945 350.269592 8865.443359 387.589325 8367.256836 391.189545 28760.285156 391.2948 4772084.0 391.401337 32559.023438 396.237457 12111.167969 399.366028 15335.897461 399.549133 7265.847656 419.289642 28322.851562 437.175293 47847.441406 437.200592 28825.304688 437.300293 6615989.5 437.399292 46674.371094 437.425232 45524.804688 437.534546 9632.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016354568 PEPMASS=437.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C24H40N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-21(24(28)29)18-20-15-16-23(27)22(19-20)26(30)31/h15-16,19,21,25,27H,2-14,17-18H2,1H3,(H,28,29)/t21-/m0/s1 INCHIAUX=ADKHKHGJLXYIFG-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354568 SCANS=11541 55.473709 2919.413574 55.536861 2585.787842 57.070721 16153.639648 57.099209 2437.30957 71.086349 12619.473633 85.101669 10325.046875 90.392212 2606.41333 92.549744 3840.650391 101.941147 2648.437988 103.334282 3260.782471 105.07032 14165.773438 107.447609 2702.987061 108.045753 2458.402588 109.32325 3253.344238 117.044708 3677.440674 122.096519 12669.636719 123.100273 2559.539551 135.055222 3222.862793 136.039108 6759.760742 144.080688 3558.200439 147.116653 4274.885742 160.387527 2267.753418 164.033905 14297.080078 166.04982 30172.134766 168.029037 29885.898438 174.090485 3773.615234 181.04425 6521.615234 181.060501 164191.0 190.668869 3197.003174 195.076141 40203.09375 210.039673 21474.546875 223.071259 4602.876953 227.065598 17743.9375 228.268219 10024.675781 260.114319 3812.091309 314.178375 3173.946777 315.179718 21215.931641 316.175568 82194.195312 391.29483 455153.28125 399.367279 6473.737305 408.368927 4580.324219 437.300201 639141.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354569 PEPMASS=401.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C26H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-20-18-23-22-28-26-17-16-24(29-2)21-25(23)26/h16-17,21-22,27-28H,3-15,18-20H2,1-2H3 INCHIAUX=FQCQFDLPKYOVOF-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354569 SCANS=11542 50.431431 60275.066406 56.316212 66290.90625 60.066132 68234.429688 82.76223 67282.546875 92.549988 154496.5625 92.555038 98950.96875 108.12204 95840.359375 130.065536 125366.101562 131.072327 119352.976562 137.947128 95562.90625 143.072296 387176.21875 144.080902 161594.03125 147.067261 122879.703125 148.075562 1292024.25 159.067764 1596676.75 159.462952 72848.335938 162.09111 16775225.0 174.091171 75850776.0 174.122543 484954.375 175.095169 90791.851562 210.06987 91092.945312 240.268127 25606408.0 249.215134 75695.945312 254.283554 147916.828125 371.312256 84585.375 372.312805 168363.796875 384.316895 1304425.0 401.352173 17554094.0 401.775269 84696.320312 422.601166 84333.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016354570 PEPMASS=401.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C26H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-20-18-23-22-28-26-17-16-24(29-2)21-25(23)26/h16-17,21-22,27-28H,3-15,18-20H2,1-2H3 INCHIAUX=FQCQFDLPKYOVOF-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354570 SCANS=11543 67.371483 3300.547363 72.812538 3606.398926 92.552116 15075.166992 115.254417 2639.485596 130.065186 6638.499512 131.073593 5814.438477 132.065353 9040.029297 134.059753 6888.38623 143.072708 10223.457031 144.080551 9419.866211 144.457626 2782.966064 145.116684 3068.848389 147.067413 3988.896484 148.07547 42641.316406 149.058914 3965.322754 156.265076 2862.572266 158.059387 3736.565918 159.067505 49401.050781 160.075882 7499.034668 161.079117 5813.694336 162.054672 529095.875 162.091049 526463.375 164.993805 3003.585938 174.059189 17054.90625 174.091064 2400172.5 175.095261 7482.434082 176.070175 70600.015625 240.268021 765705.375 248.750244 3326.594727 254.284103 4810.953125 266.282806 5365.191895 372.315582 11293.014648 384.235809 18355.599609 384.316315 73314.390625 401.313873 90411.6875 401.351715 485934.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354571 PEPMASS=401.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C26H44N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-27-20-18-23-22-28-26-17-16-24(29-2)21-25(23)26/h16-17,21-22,27-28H,3-15,18-20H2,1-2H3 INCHIAUX=FQCQFDLPKYOVOF-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4934 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354571 SCANS=11544 55.00478 2184.880371 59.184391 1976.199829 60.518978 1793.411743 92.550972 2468.258301 107.363953 2254.191406 112.339706 2153.516846 116.732849 2411.468506 162.091095 4593.832031 174.091034 23036.056641 178.510803 2173.2146 238.265274 2472.245361 240.267303 5490.743652 292.894531 2404.339111 299.988647 2393.657471 337.595184 2286.326904 401.347687 3372.019043 END IONS BEGIN IONS TITLE=CCMSLIB00016354572 PEPMASS=341.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C20H44N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-18-15-16-19-24-20(21)22/h23H,2-19H2,1H3,(H4,21,22,24) INCHIAUX=SNDGSQAEAWPFBC-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354572 SCANS=11545 52.2248 13056.666992 56.00795 15225.735352 57.071331 20993.134766 60.05378 18152.679688 60.056492 239478.796875 66.674896 16698.410156 67.924522 14997.976562 70.577377 58535.796875 70.580841 15309.967773 71.086311 18695.320312 72.056633 18896.482422 72.081467 1067763.0 72.085533 36526.722656 84.077957 17080.511719 84.08226 39271.070312 84.81546 15263.081055 85.102226 27688.546875 85.339256 19700.564453 92.550941 41014.789062 94.752022 16034.181641 97.076431 690425.25 114.086357 66543.335938 114.102753 11794757.0 114.115608 49472.207031 114.1194 76533.9375 219.292557 21314.03125 240.268036 29739.205078 280.296204 23497.740234 282.230988 75694.84375 282.250214 175155.296875 282.315033 27770354.0 282.365723 114307.0 282.380127 178546.953125 284.822327 18333.595703 324.336639 463092.96875 341.278229 68979.570312 341.36322 13123854.0 341.429443 57480.183594 341.449341 92110.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354573 PEPMASS=341.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C20H44N4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23-20(22)24-19-16-14-17-21/h2-19,21H2,1H3,(H3,22,23,24) INCHIAUX=WJWCVNZBNZOHGV-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1202 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354573 SCANS=11546 52.2248 13056.666992 56.00795 15225.735352 57.071331 20993.134766 60.05378 18152.679688 60.056492 239478.796875 66.674896 16698.410156 67.924522 14997.976562 70.577377 58535.796875 70.580841 15309.967773 71.086311 18695.320312 72.056633 18896.482422 72.081467 1067763.0 72.085533 36526.722656 84.077957 17080.511719 84.08226 39271.070312 84.81546 15263.081055 85.102226 27688.546875 85.339256 19700.564453 92.550941 41014.789062 94.752022 16034.181641 97.076431 690425.25 114.086357 66543.335938 114.102753 11794757.0 114.115608 49472.207031 114.1194 76533.9375 219.292557 21314.03125 240.268036 29739.205078 280.296204 23497.740234 282.230988 75694.84375 282.250214 175155.296875 282.315033 27770354.0 282.365723 114307.0 282.380127 178546.953125 284.822327 18333.595703 324.336639 463092.96875 341.278229 68979.570312 341.36322 13123854.0 341.429443 57480.183594 341.449341 92110.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354574 PEPMASS=387.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C20H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-18(19(25)26)15-17-27-24-20(21)22/h18,23H,2-17H2,1H3,(H,25,26)(H4,21,22,24)/t18-/m0/s1 INCHIAUX=PPNMZXHENLPDQT-SFHVURJKSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354574 SCANS=11547 56.050449 85542.460938 58.040939 160092.9375 60.05645 322677.96875 66.569977 85404.601562 70.065826 347933.375 71.086449 82766.703125 72.041222 122930.1875 72.045052 1883431.5 74.060539 172770.546875 76.04689 68632.421875 76.051193 1300756.625 88.039803 241666.390625 92.551903 154321.84375 96.831192 77055.148438 102.055153 352998.4375 116.074463 123684.585938 116.082008 1557944.875 118.049973 14635291.0 118.06723 107088.976562 120.066017 64459.238281 121.315613 73168.570312 155.412216 66698.867188 159.022522 59370.667969 160.043777 295391.5 160.050125 199552.921875 160.071411 43536492.0 160.098709 258173.859375 160.106613 101377.984375 173.47673 68904.796875 201.827591 57198.148438 228.268204 133586.609375 232.811249 69505.21875 252.267517 74149.671875 254.284393 75220.859375 266.22522 201119.859375 266.283722 27338776.0 268.299561 144274.671875 282.278351 238761.453125 284.257294 236977.84375 284.293701 305648.75 294.279205 127817.914062 312.288879 6053038.0 319.447296 75680.53125 328.283386 923972.75 330.299438 162904.8125 341.328461 81136.015625 343.3414 113026.414062 345.311005 93509.476562 355.264526 95260.25 379.731384 67991.125 380.477539 77223.84375 387.332184 31834748.0 387.43689 224932.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354575 PEPMASS=409.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Pentadecanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C20H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-18(19(25)26)15-17-27-24-20(21)22/h18,23H,2-17H2,1H3,(H,25,26)(H4,21,22,24)/t18-/m0/s1 INCHIAUX=PPNMZXHENLPDQT-SFHVURJKSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354575 SCANS=11548 55.198811 1852.75 59.66153 2570.870361 64.791786 2033.033691 70.532387 2263.746338 74.519127 1887.512451 86.186203 2160.577148 92.552002 3309.632568 101.05706 1988.899658 140.031616 17527.181641 152.830841 2424.887695 166.085083 2728.14917 174.091141 27534.347656 182.053375 39912.234375 191.117004 3260.79248 218.138748 3770.855957 219.141953 7008.995117 229.27124 2324.350098 363.307007 12431.928711 409.314148 171110.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354576 PEPMASS=387.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-20(22)24-27-17-15-18(21)19(25)26/h18H,2-17,21H2,1H3,(H,25,26)(H3,22,23,24)/t18-/m0/s1 INCHIAUX=SFNBOGYDBRIIHZ-SFHVURJKSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354576 SCANS=11549 56.050449 85542.460938 58.040939 160092.9375 60.05645 322677.96875 66.569977 85404.601562 70.065826 347933.375 71.086449 82766.703125 72.041222 122930.1875 72.045052 1883431.5 74.060539 172770.546875 76.04689 68632.421875 76.051193 1300756.625 88.039803 241666.390625 92.551903 154321.84375 96.831192 77055.148438 102.055153 352998.4375 116.074463 123684.585938 116.082008 1557944.875 118.049973 14635291.0 118.06723 107088.976562 120.066017 64459.238281 121.315613 73168.570312 155.412216 66698.867188 159.022522 59370.667969 160.043777 295391.5 160.050125 199552.921875 160.071411 43536492.0 160.098709 258173.859375 160.106613 101377.984375 173.47673 68904.796875 201.827591 57198.148438 228.268204 133586.609375 232.811249 69505.21875 252.267517 74149.671875 254.284393 75220.859375 266.22522 201119.859375 266.283722 27338776.0 268.299561 144274.671875 282.278351 238761.453125 284.257294 236977.84375 284.293701 305648.75 294.279205 127817.914062 312.288879 6053038.0 319.447296 75680.53125 328.283386 923972.75 330.299438 162904.8125 341.328461 81136.015625 343.3414 113026.414062 345.311005 93509.476562 355.264526 95260.25 379.731384 67991.125 380.477539 77223.84375 387.332184 31834748.0 387.43689 224932.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354577 PEPMASS=409.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Pentadecanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C20H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-23-20(22)24-27-17-15-18(21)19(25)26/h18H,2-17,21H2,1H3,(H,25,26)(H3,22,23,24)/t18-/m0/s1 INCHIAUX=SFNBOGYDBRIIHZ-SFHVURJKSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354577 SCANS=11550 55.198811 1852.75 59.66153 2570.870361 64.791786 2033.033691 70.532387 2263.746338 74.519127 1887.512451 86.186203 2160.577148 92.552002 3309.632568 101.05706 1988.899658 140.031616 17527.181641 152.830841 2424.887695 166.085083 2728.14917 174.091141 27534.347656 182.053375 39912.234375 191.117004 3260.79248 218.138748 3770.855957 219.141953 7008.995117 229.27124 2324.350098 363.307007 12431.928711 409.314148 171110.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354578 PEPMASS=364.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Pentadecanal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C23H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-19-17-21-15-16-22(25)23(26)20-21/h15-16,20,24-26H,2-14,17-19H2,1H3 INCHIAUX=YYBIKPHHVCPFIJ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354578 SCANS=11551 51.023819 5515.149414 57.070679 67578.015625 65.039398 6734.880371 67.746017 4913.671875 69.07048 7769.609863 71.082863 8739.029297 71.08625 93901.210938 81.070084 5635.246582 83.086052 28603.630859 85.101692 111343.703125 91.054703 476814.875 91.05925 8423.701172 91.078194 25509.433594 92.550308 6318.440918 97.101646 37302.175781 105.070099 13978.009766 109.065193 75301.109375 110.21653 5353.796387 111.116898 12399.297852 114.091057 7547.333008 119.049248 594994.5 121.065086 60796.671875 125.059769 23005.068359 136.039078 40923.886719 137.037292 63251.449219 137.059555 10543748.0 137.07663 60188.371094 137.081467 64852.699219 137.087967 27558.658203 137.101532 14138.46582 149.059616 11385.663086 150.06337 7722.565918 151.075195 24707.496094 152.077927 7401.881348 154.086945 7350.656738 163.075409 20168.398438 164.05574 7408.838867 164.070038 137564.578125 180.102249 36157.539062 226.252594 11555.145508 228.221359 19653.701172 228.268204 2666697.25 240.268082 751779.625 254.284302 8737.888672 257.372192 6950.136719 287.969269 6647.304199 315.228271 6836.543945 328.262756 54778.996094 328.295258 6916.975098 332.256927 66293.875 346.273102 99156.171875 346.310608 20085.224609 364.196411 27548.119141 364.320312 10677657.0 364.395203 56296.5625 364.415131 65431.175781 364.498566 9752.008789 END IONS BEGIN IONS TITLE=CCMSLIB00016354579 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19(21)22/h20H,2-18H2,1H3,(H,21,22) INCHIAUX=FAWTUIWTEZGVSB-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354579 SCANS=11552 50.028709 35347.792969 54.006081 42656.183594 54.613461 38892.597656 57.070789 1131577.0 69.034317 237399.546875 71.086273 1422135.25 78.574493 231374.703125 85.101738 1254951.875 85.106651 97182.140625 86.060593 10822639.0 87.044579 8256238.5 92.552971 210429.234375 93.722603 57653.210938 99.116951 50906.308594 100.076286 64828.441406 104.071007 328368.875 115.129601 55749.902344 116.072021 73093.296875 120.962646 52275.261719 171.040665 53387.929688 174.933334 52381.652344 203.566147 54688.820312 226.250656 132087.296875 228.268295 5748401.5 268.26355 88960.875 268.299377 367478.59375 296.294434 2971268.75 296.328339 120313.296875 311.654083 79577.164062 314.144165 96958.757812 314.185516 111078.828125 314.207123 246227.09375 314.228333 787851.1875 314.243713 495942.9375 314.304688 108634424.0 314.365448 638982.6875 314.380585 789001.3125 314.40274 265233.40625 314.423431 138984.796875 314.445404 108085.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016354580 PEPMASS=314.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C19H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-18-15-16-19(21)22/h20H,2-18H2,1H3,(H,21,22) INCHIAUX=FAWTUIWTEZGVSB-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354580 SCANS=11553 57.07074 77147.875 59.94698 9501.535156 69.034142 13959.058594 71.086243 95660.289062 78.575256 24380.212891 81.509567 12280.283203 84.157402 12176.709961 85.101791 81984.875 86.060562 837642.75 87.044533 629766.3125 92.552551 47451.980469 92.796623 11812.192383 104.070976 21690.384766 163.194244 12707.204102 204.710739 11209.719727 226.25032 18125.929688 228.268143 456089.0 231.977097 11998.523438 235.489502 11144.214844 243.129257 12375.688477 296.261749 8903.224609 296.293823 225888.6875 314.228607 62644.089844 314.243805 42818.5 314.304565 8631889.0 314.365356 51956.808594 314.380188 67731.679688 END IONS BEGIN IONS TITLE=CCMSLIB00016354581 PEPMASS=322.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C20H39N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-21-17-15-20-18-22-19-23-20/h18-19,21H,2-17H2,1H3,(H,22,23) INCHIAUX=AAUJRQDHWFPXJX-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354581 SCANS=11554 56.050301 613354.25 56.388359 409222.90625 60.34948 430055.25 68.050217 927163.75 75.067291 506254.90625 75.675629 501152.40625 80.578453 1619419.625 82.054398 633122.9375 83.060944 156643600.0 92.113663 519974.65625 92.548111 1006818.3125 92.553658 1625345.25 95.060806 39329116.0 112.087097 2750591.75 154.426804 489351.5625 183.411255 523339.25 215.182297 567240.3125 228.268631 8664964.0 240.268127 28318558.0 240.293015 939372.3125 278.283997 1628937.25 320.304993 5972906.5 322.241028 5068306.0 322.321106 836288064.0 322.382324 5208442.0 322.400116 5004882.5 322.468689 771152.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354582 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C22H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-25-20(21(27)28)17-14-16-19-26-22(23)24/h20,25H,2-19H2,1H3,(H,27,28)(H4,23,24,26)/t20-/m0/s1 INCHIAUX=VCSCGKNVFQQQAU-FQEVSTJZSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354582 SCANS=11555 50.55302 13624.147461 56.050179 18316.828125 60.056412 80475.210938 60.058891 15651.988281 63.019619 12831.456055 64.469337 12405.212891 69.070442 14250.65625 71.060738 12613.400391 71.085899 12602.15625 84.081337 1468318.125 84.085503 18727.832031 84.08667 19132.005859 85.065422 34643.832031 86.096916 294742.375 92.550003 24207.449219 92.555138 13280.969727 97.076271 13720.697266 98.097107 18425.988281 99.091972 224491.015625 99.840202 24135.205078 102.091461 19169.892578 110.812019 13907.429688 111.091812 132533.1875 112.075989 238049.640625 126.093231 22434.228516 126.102577 370315.15625 127.08651 361921.75 128.108521 27766.914062 128.11821 727602.3125 130.086243 107256.484375 136.086609 40640.777344 137.070786 21651.720703 144.082367 83618.851562 144.112991 4161616.25 154.097214 129329.0625 155.081802 26242.722656 160.075378 51523.871094 172.107727 301951.25 174.090637 101170.40625 200.107056 30396.910156 206.040283 20487.439453 214.122055 23759.138672 228.268524 81250.578125 266.284729 20881.626953 268.299713 59889.140625 294.286499 24985.052734 294.315002 1030459.5625 294.349701 26107.216797 296.330627 2026836.875 296.366058 21320.808594 312.32489 33904.179688 321.293335 19385.972656 321.324677 91136.953125 322.310516 22436.294922 336.336334 168253.140625 337.319702 20990.603516 338.308289 24605.269531 338.35199 216162.59375 339.336365 567365.0625 340.320374 1378564.25 345.938721 17379.777344 355.378754 324051.84375 357.347046 40646.839844 358.239288 26339.347656 363.347076 32931.410156 370.308319 109444.820312 382.308655 551273.3125 382.345459 255349.9375 392.169464 16207.389648 399.260101 80455.539062 399.368774 13430223.0 399.452332 59186.277344 399.478302 96983.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016354583 PEPMASS=399.369 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C22H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-25-22(24)26-19-16-14-17-20(23)21(27)28/h20H,2-19,23H2,1H3,(H,27,28)(H3,24,25,26)/t20-/m0/s1 INCHIAUX=DHLXXGLFCRASTC-FQEVSTJZSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354583 SCANS=11556 50.55302 13624.147461 56.050179 18316.828125 60.056412 80475.210938 60.058891 15651.988281 63.019619 12831.456055 64.469337 12405.212891 69.070442 14250.65625 71.060738 12613.400391 71.085899 12602.15625 84.081337 1468318.125 84.085503 18727.832031 84.08667 19132.005859 85.065422 34643.832031 86.096916 294742.375 92.550003 24207.449219 92.555138 13280.969727 97.076271 13720.697266 98.097107 18425.988281 99.091972 224491.015625 99.840202 24135.205078 102.091461 19169.892578 110.812019 13907.429688 111.091812 132533.1875 112.075989 238049.640625 126.093231 22434.228516 126.102577 370315.15625 127.08651 361921.75 128.108521 27766.914062 128.11821 727602.3125 130.086243 107256.484375 136.086609 40640.777344 137.070786 21651.720703 144.082367 83618.851562 144.112991 4161616.25 154.097214 129329.0625 155.081802 26242.722656 160.075378 51523.871094 172.107727 301951.25 174.090637 101170.40625 200.107056 30396.910156 206.040283 20487.439453 214.122055 23759.138672 228.268524 81250.578125 266.284729 20881.626953 268.299713 59889.140625 294.286499 24985.052734 294.315002 1030459.5625 294.349701 26107.216797 296.330627 2026836.875 296.366058 21320.808594 312.32489 33904.179688 321.293335 19385.972656 321.324677 91136.953125 322.310516 22436.294922 336.336334 168253.140625 337.319702 20990.603516 338.308289 24605.269531 338.35199 216162.59375 339.336365 567365.0625 340.320374 1378564.25 345.938721 17379.777344 355.378754 324051.84375 357.347046 40646.839844 358.239288 26339.347656 363.347076 32931.410156 370.308319 109444.820312 382.308655 551273.3125 382.345459 255349.9375 392.169464 16207.389648 399.260101 80455.539062 399.368774 13430223.0 399.452332 59186.277344 399.478302 96983.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016354584 PEPMASS=342.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-17-18(22)16-19(21)20(23)24/h18-19,22H,2-17H2,1H3,(H,23,24) INCHIAUX=IATXCGQZVYCSOX-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354584 SCANS=11557 57.070999 53309.464844 63.933659 12438.522461 68.050293 89671.296875 71.086304 73612.765625 74.072571 17275.675781 85.101952 52938.042969 85.573418 35775.839844 86.060593 382877.78125 86.065353 23676.332031 88.820686 13741.951172 92.550484 52050.777344 100.076088 342449.9375 100.082001 23611.578125 110.058678 13254.552734 114.055153 80365.835938 114.103821 37910.300781 128.071365 20636.294922 132.065475 416324.09375 180.22348 15430.270508 238.977859 13026.566406 245.102234 12584.612305 278.28363 363000.09375 283.318451 114966.71875 296.224365 60573.222656 296.241425 37547.097656 296.268707 137965.71875 296.294617 7192390.5 296.329102 587150.375 296.347382 25953.029297 296.363983 30615.955078 324.289917 83311.289062 342.189056 46440.21875 342.213104 137377.15625 342.231354 99200.242188 342.299744 19385094.0 342.330261 805692.9375 342.387177 101626.476562 342.459473 19799.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016354585 PEPMASS=408.309 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-21(24(28)29)18-20-15-16-22(26)23(27)19-20/h15-16,19,21,25-27H,2-14,17-18H2,1H3,(H,28,29) INCHIAUX=HFBSSMOABLSNPM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354585 SCANS=11558 57.070358 12824.588867 59.061081 15413.671875 71.086349 16759.392578 85.101852 13976.144531 88.039909 40525.398438 92.549797 22957.966797 92.556137 7096.207031 95.060448 6895.98291 102.075256 5948.945312 105.06971 3773.653076 107.048927 11197.833008 109.028229 13786.03418 111.044456 15959.495117 115.075317 7718.257812 119.048889 5082.06543 122.095787 4961.373535 125.059021 4609.123535 135.043976 143999.203125 137.05957 39858.652344 139.038803 236339.1875 139.048538 4083.148438 143.93399 3052.421875 149.059296 6426.561523 150.752594 3018.539795 152.058212 6903.631348 152.070465 135531.15625 159.978134 3508.89502 163.038803 78912.84375 166.052628 3799.344238 166.086151 50028.667969 169.048874 4784.064941 181.033005 4053.916748 181.049271 160520.28125 194.129044 5709.831543 198.076187 18050.080078 208.144257 22676.388672 228.24527 7300.400391 228.268295 202155.171875 228.285553 3407.691895 228.291611 4530.346191 240.267532 4522.154297 269.302734 13998.174805 281.882172 3135.29248 284.258392 50976.695312 296.156677 3312.866211 326.301666 3715.071533 350.272552 8328.041992 351.276428 6729.129395 362.304626 1200962.125 390.301849 6913.119629 390.346466 6158.277832 408.310181 1834876.25 408.35376 48634.21875 408.450928 4287.074219 END IONS BEGIN IONS TITLE=CCMSLIB00016354586 PEPMASS=408.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-21(24(28)29)18-20-15-16-22(26)23(27)19-20/h15-16,19,21,25-27H,2-14,17-18H2,1H3,(H,28,29) INCHIAUX=HFBSSMOABLSNPM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1199 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354586 SCANS=11559 57.07037 149518.1875 60.044781 48402.257812 71.086342 178453.09375 83.085373 25788.798828 85.101692 144373.25 88.039787 513378.875 90.573936 33800.988281 91.054169 27023.3125 92.548508 51866.804688 92.55452 49893.753906 97.525742 22544.353516 102.074921 32827.859375 107.049217 131555.671875 111.044357 182713.078125 119.049072 62342.761719 123.044403 36682.476562 125.059387 41836.832031 134.060059 31588.796875 135.043915 1831988.625 135.052963 29172.910156 137.059479 475879.71875 139.038788 2815956.75 139.048065 54255.703125 147.075439 26222.230469 148.667206 26776.740234 149.059357 53684.347656 152.070419 1410137.625 163.024673 25726.1875 163.038727 973191.25 163.050095 18565.923828 163.052521 29061.25 166.072952 47434.121094 166.086044 641736.625 181.049225 1643702.0 181.061127 23142.980469 194.053207 26234.667969 194.080734 67198.523438 198.075882 164010.765625 228.268295 2281933.5 228.292007 53793.753906 240.268158 70156.257812 284.258057 601700.3125 294.805939 25588.033203 342.36438 35895.65625 362.304565 13274058.0 362.39682 66294.554688 390.299316 82139.828125 408.195953 112957.84375 408.310089 18332550.0 408.453552 32110.724609 END IONS BEGIN IONS TITLE=CCMSLIB00016354587 PEPMASS=408.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C24H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-25-21(24(28)29)18-20-15-16-22(26)23(27)19-20/h15-16,19,21,25-27H,2-14,17-18H2,1H3,(H,28,29) INCHIAUX=HFBSSMOABLSNPM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354587 SCANS=11560 68.978363 2077.908936 71.086052 4502.944336 77.328796 2286.586914 80.546356 2380.401367 82.436974 2486.615234 83.085747 2676.495117 85.101547 2287.562988 88.039848 4479.630371 89.059959 8636.845703 92.549461 5645.62207 92.554817 5059.795898 95.060966 3089.740234 105.070183 22623.353516 109.028717 47619.328125 111.044273 3348.847656 112.086899 2742.798828 113.060371 3299.166016 122.096603 24154.878906 124.086823 13055.899414 127.039146 15330.164062 129.37735 2590.365967 133.0858 7255.191895 135.044205 17000.398438 135.052612 3675.376709 137.059647 9339.65332 139.038879 33176.449219 149.023224 6303.571777 152.070541 13205.121094 154.369156 2526.212402 158.760284 2410.554443 163.039307 7365.315918 166.086624 6891.326172 167.055954 7751.605469 169.04953 19879.960938 181.049179 17277.132812 195.122849 17953.21875 198.077057 2731.453369 223.063553 9278.234375 225.041336 4052.225342 225.061066 13600.461914 227.040863 6873.596191 228.268097 25227.605469 241.610016 2415.005859 284.258026 4666.802734 301.060333 9303.807617 355.264191 3950.678955 362.304352 144044.984375 390.38385 15344.548828 408.251068 5382.359863 408.310364 277156.75 408.392517 24982.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016354588 PEPMASS=342.335 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21(23)24)18-19(2)3/h19-20,22H,4-18H2,1-3H3,(H,23,24) INCHIAUX=HINOTAOKWRRMNH-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354588 SCANS=11561 52.185371 3776.004395 55.053329 7808.898438 57.070862 239308.515625 57.073299 6082.080078 58.06596 10201.592773 59.644329 3800.438965 68.050232 199814.6875 68.053146 3559.725342 68.053963 5603.074219 69.070717 13645.929688 71.082367 11436.910156 71.086273 240672.203125 71.089439 4132.367188 72.081543 5298.266113 73.065918 4652.013672 74.07235 20560.464844 74.081192 34516.855469 79.510117 6315.991211 79.514297 13378.348633 79.519173 17015.703125 79.523003 6806.119629 82.065804 15061.678711 83.08625 9447.572266 84.082176 6463.943359 85.096497 7301.739258 85.101707 201349.296875 85.573418 43042.144531 85.581886 29604.615234 85.586594 4668.054688 86.060593 870925.125 86.096947 1006034.0625 86.107811 6813.813965 92.550003 18677.949219 92.555473 10107.282227 100.071136 13368.155273 100.076042 644404.625 100.112419 111920.5625 102.046829 4186.461914 102.774933 4435.84375 104.056801 4692.344727 104.75032 4716.744141 114.055161 140179.21875 114.062813 9576.004883 114.092247 6161.843262 128.070297 27766.507812 128.107468 8483.052734 130.050308 12889.25 132.057205 9046.396484 132.06543 750669.125 132.091751 11606.598633 132.101807 269549.34375 144.530136 5090.783203 153.844177 4662.740234 198.924042 5572.758789 228.268875 10333.753906 238.254135 19789.582031 240.267807 110883.679688 254.284058 145558.140625 268.299988 6066.474609 270.279694 8265.003906 278.252045 10934.567383 278.257874 6450.569336 278.283813 507720.5625 280.305115 6334.116211 282.316193 8074.061035 286.846069 5653.82373 293.847137 11923.503906 293.879333 13507.688477 296.149261 10555.09375 296.165192 9905.279297 296.184631 32949.222656 296.205139 38661.957031 296.226318 104083.40625 296.242279 153602.8125 296.261993 243193.71875 296.296204 9700321.0 296.331604 15646732.0 296.401825 67205.554688 296.461395 13895.564453 296.496338 8650.780273 297.338867 5835.233887 298.782623 10713.313477 298.813019 9565.297852 324.29068 81262.976562 324.32666 13458.760742 334.248016 5702.141602 339.25882 13234.126953 339.292938 11394.536133 342.118256 22871.355469 342.145905 12890.996094 342.165009 36290.113281 342.191162 58407.847656 342.216705 177256.328125 342.235229 221522.0625 342.301239 19385894.0 342.337219 10538801.0 343.305389 8914.237305 345.350037 6195.497559 345.385437 15232.952148 345.419678 10905.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016354589 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21(23)24)18-19(2)3/h19-20,22H,4-18H2,1-3H3,(H,23,24) INCHIAUX=HINOTAOKWRRMNH-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354589 SCANS=11562 57.068901 5976.887695 57.071259 20381.966797 59.953522 4266.093262 64.827316 3931.02832 68.050323 57453.894531 71.086357 34296.933594 74.072853 8397.295898 76.369652 4460.966797 85.101662 31872.228516 85.573761 25335.544922 86.055733 9117.920898 86.060593 238173.0 86.09758 22599.958984 92.550133 32240.550781 100.070007 6964.819824 100.076027 176804.609375 105.071228 6063.061523 114.055229 38698.824219 114.102814 41383.277344 115.106667 6841.015137 122.097427 16566.046875 128.071121 9373.672852 132.055984 6324.014648 132.065399 228125.9375 146.632202 5175.512207 177.568649 5367.964355 278.283661 199387.546875 282.316223 14350.748047 283.317993 114177.210938 296.225189 31261.910156 296.241241 40181.875 296.267639 60651.148438 296.294739 4129800.25 296.330109 533322.0625 296.363556 17750.027344 324.290436 41531.082031 336.345245 5561.476562 342.117493 10036.693359 342.164581 12336.966797 342.188171 28201.121094 342.213013 84705.3125 342.231415 49175.261719 342.299683 11302965.0 342.331482 536062.4375 342.459656 9881.063477 345.354919 5335.737793 END IONS BEGIN IONS TITLE=CCMSLIB00016354590 PEPMASS=364.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Pentadecanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C21H43NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21(23)24)18-19(2)3/h19-20,22H,4-18H2,1-3H3,(H,23,24) INCHIAUX=HINOTAOKWRRMNH-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354590 SCANS=11563 51.023819 5515.149414 57.070679 67578.015625 65.039398 6734.880371 67.746017 4913.671875 69.07048 7769.609863 71.082863 8739.029297 71.08625 93901.210938 81.070084 5635.246582 83.086052 28603.630859 85.101692 111343.703125 91.054703 476814.875 91.05925 8423.701172 91.078194 25509.433594 92.550308 6318.440918 97.101646 37302.175781 105.070099 13978.009766 109.065193 75301.109375 110.21653 5353.796387 111.116898 12399.297852 114.091057 7547.333008 119.049248 594994.5 121.065086 60796.671875 125.059769 23005.068359 136.039078 40923.886719 137.037292 63251.449219 137.059555 10543748.0 137.07663 60188.371094 137.081467 64852.699219 137.087967 27558.658203 137.101532 14138.46582 149.059616 11385.663086 150.06337 7722.565918 151.075195 24707.496094 152.077927 7401.881348 154.086945 7350.656738 163.075409 20168.398438 164.05574 7408.838867 164.070038 137564.578125 180.102249 36157.539062 226.252594 11555.145508 228.221359 19653.701172 228.268204 2666697.25 240.268082 751779.625 254.284302 8737.888672 257.372192 6950.136719 287.969269 6647.304199 315.228271 6836.543945 328.262756 54778.996094 328.295258 6916.975098 332.256927 66293.875 346.273102 99156.171875 346.310608 20085.224609 364.196411 27548.119141 364.320312 10677657.0 364.395203 56296.5625 364.415131 65431.175781 364.498566 9752.008789 END IONS BEGIN IONS TITLE=CCMSLIB00016354591 PEPMASS=350.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)17-18-23(20,21)22/h3-18H2,1-2H3,(H,20,21,22) INCHIAUX=DWHWTXFCXFLOAE-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354591 SCANS=11564 50.640049 72943.765625 57.070782 1408078.375 58.065979 1393772.5 58.090988 74565.421875 63.081131 83118.15625 71.086227 1341076.0 72.081367 173528.109375 80.964767 95406.71875 81.468117 105893.015625 85.101761 1050868.75 87.565773 316213.28125 87.570549 98426.625 92.547417 129577.703125 92.553688 640434.5 96.995773 261547.1875 97.371582 84196.835938 98.026527 81281.648438 110.648811 102058.78125 121.064873 226971.03125 122.027519 673091.25 122.068573 171740.671875 137.05954 358441.9375 137.595428 93194.023438 138.022354 222187.8125 140.037399 41058708.0 140.059937 316054.125 152.038193 160317.21875 154.419617 86494.046875 154.840698 103809.484375 207.593414 90283.671875 254.283783 5038558.0 268.299194 1654875.25 350.078766 178157.015625 350.18277 1033021.5625 350.271667 175509008.0 350.342377 1230005.125 350.358948 1023968.25 350.438904 183874.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354592 PEPMASS=350.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)17-18-23(20,21)22/h3-18H2,1-2H3,(H,20,21,22) INCHIAUX=DWHWTXFCXFLOAE-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354592 SCANS=11565 51.401409 34904.566406 53.22617 39090.375 54.862389 38120.691406 57.07085 442861.5625 57.115002 44334.570312 58.06596 508975.8125 65.282944 53670.3125 68.581444 47848.410156 71.086349 442236.46875 73.625877 46302.726562 85.101807 390025.9375 87.565727 191032.34375 96.995743 89403.640625 101.858177 48730.105469 105.052467 60242.851562 111.912514 49502.703125 122.027039 237648.015625 138.022186 56256.523438 140.037369 16018224.0 152.498093 57382.207031 173.279633 54839.414062 254.283707 2149696.75 268.299561 563025.1875 344.281799 57159.6875 350.105743 100152.4375 350.181335 476320.6875 350.271606 84386280.0 350.362274 577946.1875 350.413055 121923.921875 350.460388 86302.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016354593 PEPMASS=350.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)17-18-23(20,21)22/h3-18H2,1-2H3,(H,20,21,22) INCHIAUX=DWHWTXFCXFLOAE-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354593 SCANS=11566 50.353851 1937.620239 57.070629 7614.336426 58.065849 5149.103516 71.086113 10439.640625 75.626938 2525.926758 83.060997 57534.761719 84.726044 2313.436035 85.065666 3263.015137 85.1017 7792.591797 87.566788 4649.151367 89.060257 12118.893555 92.552147 4175.862305 95.060692 14966.626953 98.877991 2375.061523 105.069672 3590.217041 107.732613 2666.097168 112.184952 2378.596924 121.064941 4580.000488 121.10112 3548.605957 137.05986 7244.86084 140.026276 4822.778809 140.037476 167734.28125 140.048965 4382.642578 151.096558 27157.712891 174.092407 3789.376465 233.153564 4501.999023 246.083206 2834.461426 254.284119 17370.039062 256.301544 3418.580811 257.328003 2699.920166 268.299103 17321.814453 309.200958 3388.612549 322.320953 42611.019531 350.163391 3914.983887 350.181305 7038.367676 350.201324 22624.197266 350.271912 1399197.0 350.351746 541386.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354594 PEPMASS=350.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)17-18-23(20,21)22/h3-18H2,1-2H3,(H,20,21,22) INCHIAUX=DWHWTXFCXFLOAE-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:2635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354594 SCANS=11567 57.070469 4696.204102 58.065769 4937.928223 71.086113 4670.713867 82.776047 2028.640259 83.060966 26664.037109 85.101463 2635.328369 90.977097 2535.93457 92.553429 4649.924316 95.060707 7053.584961 95.852074 2425.536865 116.279488 2241.048828 117.06871 2544.062256 122.068031 2942.623291 140.026291 3232.683838 140.03743 113620.609375 162.644089 2428.724609 254.282944 15570.298828 256.298279 2522.561279 268.299316 6708.166016 322.320496 17904.296875 350.271729 457313.40625 350.351715 143758.9375 350.386871 2104.282959 END IONS BEGIN IONS TITLE=CCMSLIB00016354595 PEPMASS=350.272 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C18H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(2)17-18-23(20,21)22/h3-18H2,1-2H3,(H,20,21,22) INCHIAUX=DWHWTXFCXFLOAE-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354595 SCANS=11568 53.227989 1780.788452 70.794617 2078.414307 77.008087 1975.946045 79.46225 2295.383545 83.06086 9707.240234 90.795471 2325.197754 92.554443 1853.801025 95.060661 2094.3125 104.086891 2148.397949 115.935669 2258.300781 134.088089 2485.331299 140.037476 45911.175781 148.294647 2293.156982 193.05072 2350.103516 201.963394 2216.747314 242.352615 2281.646484 254.283798 7990.336426 280.523376 2424.797119 350.271667 284195.71875 350.349915 55603.085938 371.586517 2650.078613 END IONS BEGIN IONS TITLE=CCMSLIB00016354596 PEPMASS=372.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Pentadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21(24)25)18(2)26-19(3)23/h18,20,22H,4-17H2,1-3H3,(H,24,25)/t18-,20+/m1/s1 INCHIAUX=COMLTMVQHYXIPO-QUCCMNQESA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354596 SCANS=11569 51.261269 16084.928711 53.850349 14714.53418 56.047932 17708.398438 56.050369 216318.09375 57.068439 21584.5 57.070801 249213.65625 58.065929 25809.980469 69.070663 16573.294922 70.065826 255705.125 71.082497 21288.230469 71.086258 397351.4375 71.090103 29063.955078 71.585159 15951.19043 72.081528 151358.609375 74.06086 91067.984375 78.070992 25055.419922 83.085968 17738.630859 84.044907 47883.671875 84.081261 73746.0625 85.028816 34452.351562 85.101738 373332.1875 88.07621 124877.625 92.551903 41857.671875 97.101562 32271.933594 97.244133 17291.361328 98.060379 110551.15625 99.11747 23260.148438 102.055252 1048946.375 102.062233 20343.279297 102.065514 19563.009766 110.04895 15608.012695 112.11261 34592.972656 113.133324 17820.455078 116.07074 769744.9375 120.065422 41574.238281 120.536186 17647.626953 126.128143 30113.912109 128.588989 18023.912109 132.080627 60798.953125 133.084198 36610.5 139.260117 18320.380859 139.468094 18235.095703 144.065079 26083.759766 144.067978 35578.0625 144.080643 846467.4375 144.092194 34341.488281 145.049469 383126.6875 145.084076 562477.0 162.076874 23537.683594 226.25264 48942.707031 240.268524 409624.96875 241.271301 597009.5 241.295883 29944.808594 250.221024 19130.957031 256.262878 41302.515625 266.283813 2728528.75 266.313843 45251.0625 268.299316 486112.09375 284.268646 26641.447266 284.29422 1322863.875 286.271881 25695.339844 294.278595 1149810.375 310.27121 21167.056641 312.2146 103736.429688 312.289001 14802834.0 312.349152 57601.847656 312.364349 95204.46875 312.386536 39155.066406 326.265747 41419.503906 326.304626 932265.25 330.299561 1692667.5 330.341309 40038.296875 344.867157 23003.457031 354.299011 234469.640625 355.279633 58939.648438 372.211517 74069.3125 372.254639 1740318.125 372.309906 8377581.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354597 PEPMASS=372.31 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Pentadecanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C21H41NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20(21(24)25)18(2)26-19(3)23/h18,20,22H,4-17H2,1-3H3,(H,24,25)/t18-,20+/m1/s1 INCHIAUX=COMLTMVQHYXIPO-QUCCMNQESA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354597 SCANS=11570 53.732819 2637.726807 56.05035 67508.976562 57.03429 5944.275879 57.070782 63897.640625 58.065868 10469.378906 60.31678 2852.297852 63.616539 3251.110596 69.070473 9520.887695 70.065842 68570.085938 70.139717 2854.236084 70.856339 3053.829346 71.082451 5810.227539 71.086227 111205.398438 72.081429 29101.304688 74.060638 15387.682617 76.564018 3553.718262 78.07093 5922.317383 83.085899 10935.650391 83.31884 3843.783936 84.044899 8552.492188 84.081223 13011.052734 85.029083 6728.979492 85.1017 90228.101562 88.076172 30891.386719 92.547798 3711.060791 92.552856 12319.057617 93.075684 4904.062988 97.101486 10844.443359 98.060471 34883.789062 99.116997 8611.529297 102.055237 250754.859375 102.062279 7206.15332 115.054108 4801.022949 116.070717 212139.34375 117.069969 7375.746094 118.065407 31562.5 118.073288 6454.178223 119.068718 15823.666016 120.065842 12143.197266 126.127289 5558.501953 132.070663 7924.453613 132.080704 203211.78125 132.088348 3510.490967 133.084091 101043.492188 143.072815 4018.307129 144.043396 4973.397461 144.05687 13665.736328 144.062317 12981.800781 144.080597 2238133.25 144.103928 16942.947266 145.049774 77219.242188 145.084045 1500951.25 145.102524 4925.655273 145.107864 11584.821289 226.253067 11382.021484 228.267944 11799.478516 229.273468 7245.284668 238.252823 4356.963867 240.268082 800989.0625 241.271423 1394144.0 254.282684 7302.30127 256.262482 9213.34668 266.283752 632771.1875 268.299011 61322.480469 284.269653 6775.479492 284.294128 318375.96875 286.274353 7605.6875 294.278625 262666.0 310.273895 7350.132812 312.193085 7254.883789 312.213593 20409.482422 312.289001 3138031.75 312.348541 15852.758789 312.364044 21368.648438 326.264984 5866.769531 326.304779 196495.109375 330.299591 375210.59375 354.299622 51764.640625 372.210388 9756.486328 372.254272 91605.65625 372.309387 1399600.25 372.346252 667753.75 372.439636 8523.172852 END IONS BEGIN IONS TITLE=CCMSLIB00016354598 PEPMASS=430.316 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-20(23(28)29)17-19-30-22(27)16-15-21(25)26/h20,24H,2-19H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1 INCHIAUX=LSQXHYIOVRUZLM-FQEVSTJZSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354598 SCANS=11571 56.05032 59100.378906 57.070782 58209.34375 60.044979 17209.587891 70.065887 338339.40625 71.086227 89448.648438 72.741417 10899.662109 73.028923 12626.229492 74.024307 59376.125 74.06076 253742.90625 84.044662 43801.882812 85.029083 18763.416016 85.10173 93697.265625 88.035378 15457.888672 88.039833 174965.140625 88.076012 22198.220703 92.549103 17579.117188 92.553818 17470.203125 101.023697 117526.007812 102.055298 800238.25 103.038879 36536.324219 107.576828 12977.490234 120.065407 129253.007812 122.096428 26457.744141 144.95607 11702.65332 184.059952 24421.371094 197.466705 12090.243164 203.054245 86051.445312 220.080872 27887.457031 228.266708 15357.777344 240.268402 38221.472656 254.284317 19750.013672 266.226135 24373.574219 266.283844 4462749.0 278.957611 12978.618164 284.259827 138576.578125 284.294067 1839151.0 294.277832 20824.71875 302.060852 13838.765625 312.214447 38379.78125 312.289093 6200031.0 330.299683 2230532.25 384.309174 20884.148438 399.573425 12747.689453 412.304779 20786.943359 430.193939 61503.933594 430.217682 37756.375 430.315674 8529597.0 430.413025 53251.839844 430.436737 74261.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016354599 PEPMASS=452.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C23H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-20(23(28)29)17-19-30-22(27)16-15-21(25)26/h20,24H,2-19H2,1H3,(H,25,26)(H,28,29)/t20-/m0/s1 INCHIAUX=LSQXHYIOVRUZLM-FQEVSTJZSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:845 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354599 SCANS=11572 50.18959 1947.7323 50.25288 4669.577637 50.255138 12854.682617 53.346741 2334.218262 56.403549 2197.30957 74.816643 2230.417236 89.060143 4534.802246 92.550613 4026.46582 105.070328 23063.302734 122.096573 29717.275391 126.135818 2603.953369 133.085846 5709.727539 141.015656 9132.983398 156.139267 2578.96875 191.335373 2808.408203 197.041992 40556.140625 225.037506 3136.187988 239.148849 8796.287109 268.299774 3687.873779 334.271667 33378.773438 352.279327 12470.699219 452.297607 258035.40625 452.517059 15212.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016354600 PEPMASS=332.33 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C23H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-24-22-20-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3 INCHIAUX=YYXPFGDBJQLBJX-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354600 SCANS=11573 57.070782 365140.4375 62.442108 180384.671875 63.30006 183844.859375 71.086487 238683.296875 79.054863 443928.84375 83.081139 557671.3125 84.075188 222944.453125 85.101631 415765.0625 92.30822 238073.15625 92.548599 668519.9375 92.55497 626889.5625 103.054993 556527.625 105.055847 345789.4375 105.07016 75235024.0 122.096474 1066070.75 137.004959 238200.1875 141.408783 240306.78125 147.789444 233070.65625 194.55513 242212.453125 240.267838 3362588.25 332.200867 429385.53125 332.247864 1973297.625 332.265015 1590647.125 332.330414 259074288.0 332.397217 1084485.75 332.413422 1810365.625 332.436584 584486.0 332.510101 265308.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016354601 PEPMASS=332.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C23H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-24-22-20-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3 INCHIAUX=YYXPFGDBJQLBJX-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4696 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354601 SCANS=11574 51.023869 2062.879883 51.982979 2080.778809 57.070709 3875.666748 57.670181 2376.643555 66.008629 1887.892822 66.2761 2329.154053 67.055061 3373.940918 69.070671 2481.656006 71.086273 5377.5 77.417 2545.79248 79.054878 4557.811523 81.070488 7574.350098 83.081627 5331.005859 83.086166 4256.894043 85.101837 3565.53418 91.055229 2576.126465 92.552383 3037.724121 93.070381 3434.626953 95.085983 11297.069336 97.064957 2946.977051 98.984482 6252.053711 99.044533 2735.360596 99.080719 5109.89209 104.015556 2365.83667 105.070198 339340.65625 107.085854 4898.359375 109.064758 3583.789551 109.101334 8650.083984 111.080711 3358.738525 113.096413 4971.405762 119.08564 5722.108398 121.101418 11789.648438 122.09668 7856.674805 123.080116 4389.249512 123.116882 6483.65332 125.096611 2820.164551 127.111679 4792.629395 131.085403 2948.737793 133.101379 3473.970947 135.116882 7887.249512 137.095963 2814.282227 137.131653 3086.068115 139.075027 2448.727051 139.111969 5420.038574 141.127441 5310.124512 143.070862 2739.576172 147.116867 4156.750488 149.05954 37721.828125 149.09584 4735.775879 149.132874 6257.083984 153.091064 3827.355225 155.142654 2507.806885 161.133392 2649.083984 169.085968 4185.619141 173.132416 2901.368652 174.091248 5697.298828 175.094772 5092.762207 189.112396 2555.04834 195.101608 5392.34082 207.033203 3522.129395 215.142563 3223.018066 215.17984 4734.110352 223.040939 5972.71582 223.063293 157962.8125 225.042542 80032.4375 226.251434 2738.998047 227.022217 10902.984375 233.152802 5189.645996 233.190292 9884.019531 240.267517 18992.875 245.422592 2717.206299 251.163193 2658.58667 251.20015 47443.65625 261.148865 6036.655273 261.183258 2583.960693 269.21048 55734.589844 278.218048 5520.96582 279.159607 10610.996094 279.195374 10238.110352 279.231293 7139.223633 281.050079 3760.127197 283.031555 2954.769531 296.229767 8852.138672 297.082855 5250.200684 297.17099 5782.968262 297.205811 8424.423828 297.238403 4165.345215 299.061432 47842.554688 313.252228 2579.848389 327.599548 2743.234619 332.194397 5147.041992 332.330536 1361419.0 332.413086 8675.036133 332.436218 3571.664795 END IONS BEGIN IONS TITLE=CCMSLIB00016354602 PEPMASS=332.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C23H41N/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-24-22-20-23-18-15-14-16-19-23/h14-16,18-19,24H,2-13,17,20-22H2,1H3 INCHIAUX=YYXPFGDBJQLBJX-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4992 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354602 SCANS=11575 50.927681 1582.48938 70.723991 2011.16626 78.61232 2038.520508 86.558517 1888.139648 98.97332 2032.953613 103.054314 2313.711426 105.059799 3246.570557 105.070183 209667.984375 105.076088 2634.249512 122.096313 2448.631592 122.577271 2075.967529 131.483551 2155.929932 138.286514 2082.750977 143.471466 2158.366211 149.058701 3660.332275 166.676651 2189.716064 166.769318 2150.510742 169.085526 2629.743896 174.091019 2172.579102 182.752441 2685.043945 235.674927 2342.485352 240.268829 4899.525879 255.902527 2460.927979 267.872375 2768.443604 268.869965 2563.350586 286.879425 3817.332764 332.243134 5638.614746 332.330414 420733.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354603 PEPMASS=387.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C25H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26-19-17-22-21-27-25-16-15-23(28)20-24(22)25/h15-16,20-21,26-28H,2-14,17-19H2,1H3 INCHIAUX=UXNLVHBYSPMMFM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354603 SCANS=11576 58.0658 18955.628906 61.266861 3920.198975 63.825359 3724.708252 66.941933 4007.143311 71.431519 4310.614258 77.138046 4641.756836 82.306473 5086.231934 86.062057 4503.271973 92.549431 15044.638672 100.112167 7157.860352 105.070107 10100.089844 106.065552 5004.918457 130.065659 13775.897461 130.095947 5227.202637 131.073303 9824.724609 132.080795 16227.15918 142.064667 7277.115723 143.07254 18896.380859 144.080627 45075.269531 147.068268 6417.464844 147.079819 5299.665039 147.091217 6048.063477 148.075424 99445.320312 159.067673 104263.828125 160.075577 112723.648438 162.091095 997857.0625 170.191086 7805.79541 174.091171 4947223.0 174.12265 30926.486328 174.149582 7690.097168 209.171204 4968.055176 226.252563 1592657.0 226.297943 10145.554688 228.269394 8461.993164 240.268433 20694.191406 295.889954 4933.337402 355.181763 10646.34082 359.341492 8562.621094 369.325775 109008.375 387.336243 1356768.125 387.439606 8379.680664 404.872192 5732.344238 END IONS BEGIN IONS TITLE=CCMSLIB00016354604 PEPMASS=387.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C25H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-26-19-17-22-21-27-25-16-15-23(28)20-24(22)25/h15-16,20-21,26-28H,2-14,17-19H2,1H3 INCHIAUX=UXNLVHBYSPMMFM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:602 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354604 SCANS=11577 59.497452 43629.796875 60.041821 38038.460938 60.065929 62592.242188 60.363201 53625.558594 61.76334 44650.636719 72.00602 51937.691406 79.377808 52035.558594 79.886688 54538.464844 92.551849 125392.070312 96.832474 55896.546875 97.101532 100573.539062 115.054314 146136.640625 117.05732 76136.023438 121.086601 45530.253906 132.080673 573106.4375 133.064911 72289.382812 134.059906 1274105.375 142.065002 88063.414062 144.080368 109150.34375 148.075485 7623990.0 159.067657 103630.40625 160.023514 74717.390625 160.047531 557227.125 160.054047 344809.625 160.07547 77510400.0 160.103119 458920.25 160.111618 167790.71875 160.118118 97847.40625 162.091476 248658.625 174.09108 797718.5625 226.252686 164568.984375 228.268188 181923.484375 230.929413 50571.195312 230.954865 55575.640625 240.217255 200273.5 240.229355 147278.25 240.268097 28505508.0 240.318436 179444.234375 243.371033 53572.925781 254.284775 120467.992188 266.711456 52357.992188 387.336212 19524486.0 387.43866 130998.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016354605 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17-22(19,20)21/h18H,2-17H2,1H3,(H,19,20,21) INCHIAUX=UEBRJAGDXVHQCP-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354605 SCANS=11578 57.070808 16142.40625 58.06599 24685.484375 63.81398 2169.038086 71.086288 15497.910156 83.061028 11514.771484 84.073738 3377.67627 85.101608 9996.301758 92.553497 2684.423828 95.06086 14576.611328 105.070213 34106.320312 108.011833 20173.800781 110.371819 2441.580566 110.738731 2130.843018 112.087143 4545.445312 122.096497 35045.214844 124.087082 6466.641602 126.021988 214470.96875 126.029427 3035.351807 130.086105 10903.30957 137.059662 11005.826172 140.037949 3063.097656 153.844406 2148.467773 174.012558 2202.551514 215.138718 40690.035156 240.265472 2541.551025 242.283798 6882.241699 254.245316 3968.526123 254.283722 145841.46875 311.060547 2499.137451 318.29007 16589.695312 334.32019 7662.89209 336.175964 3871.220703 336.187561 5416.466797 336.25592 782927.9375 336.29776 90008.34375 336.336639 621764.5 347.508728 2579.04541 END IONS BEGIN IONS TITLE=CCMSLIB00016354606 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17-22(19,20)21/h18H,2-17H2,1H3,(H,19,20,21) INCHIAUX=UEBRJAGDXVHQCP-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354606 SCANS=11579 57.070889 28776.744141 58.06599 216570.421875 63.569759 3825.637695 71.086288 31381.242188 83.061012 74129.96875 84.062531 6935.574707 84.08223 10566.764648 84.086708 4197.337402 85.101669 20620.095703 86.334976 3528.489502 92.548309 6613.589844 92.554314 11376.041992 95.054871 6041.574219 95.060837 123225.101562 96.995361 3795.654785 97.00573 4776.439453 105.070061 6323.437012 108.011223 18321.367188 112.086998 13673.772461 122.027237 12518.057617 122.096512 5440.899902 124.086433 4034.925537 126.012573 9253.424805 126.021942 201510.484375 126.029182 4975.683594 126.102524 10578.637695 137.059479 26886.378906 138.102692 9795.741211 138.623123 3692.820557 140.037415 541186.6875 186.72821 3562.666748 200.238205 6071.205566 240.26825 73800.703125 242.283768 76991.179688 254.240707 12420.675781 254.283783 1301507.0 318.289551 7689.872559 322.321899 34225.96875 333.379547 7195.501953 334.320984 51081.859375 336.152161 6008.668945 336.171326 20627.970703 336.191254 11035.135742 336.25647 3057987.0 336.304901 181417.40625 336.336487 5711606.5 336.404419 29354.238281 336.420074 40033.3125 336.445068 10636.021484 339.334137 7455.867676 350.271332 38204.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354607 PEPMASS=336.256 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C17H37NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17-22(19,20)21/h18H,2-17H2,1H3,(H,19,20,21) INCHIAUX=UEBRJAGDXVHQCP-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354607 SCANS=11580 52.24242 1658.641968 52.270611 2027.675903 58.065849 4982.09375 76.749718 1905.39502 92.549454 8016.344238 116.114563 1826.129883 137.059311 7747.427246 140.037338 61742.097656 186.230835 2012.392578 204.475159 2170.202881 214.643707 2270.066162 235.478287 2305.184326 240.267593 11885.776367 254.283478 18840.576172 256.073853 2198.501465 279.473816 2429.966064 280.649292 2366.178711 336.255798 329038.5 336.29068 13632.654297 336.336121 107649.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016354608 PEPMASS=371.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C25H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-26-21-19-23-22-27-25-18-15-14-17-24(23)25/h14-15,17-18,22,26-27H,2-13,16,19-21H2,1H3 INCHIAUX=UDAFOARANFPLNL-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354608 SCANS=11581 50.21146 11217.580078 54.012989 12730.277344 60.066151 15177.263672 71.434036 15513.666016 72.455719 12766.911133 74.565063 13226.896484 79.725243 12163.801758 90.662193 13161.547852 92.551559 75760.375 117.07 37326.539062 118.065247 137314.109375 132.070572 29546.716797 132.080734 829791.5 132.088303 11756.417969 143.073334 27369.978516 144.036621 19796.958984 144.050247 32056.798828 144.057053 69415.179688 144.061874 51484.074219 144.080627 10368957.0 144.103821 69008.257812 174.091431 22312.009766 228.26857 45231.210938 240.268097 6360675.5 240.318451 43022.824219 254.283905 46582.890625 268.299225 26723.355469 312.288391 38859.292969 342.277527 37332.0 354.275513 291234.125 354.312378 35673.703125 371.341431 3134937.5 372.308624 26393.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016354609 PEPMASS=371.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C25H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-26-21-19-23-22-27-25-18-15-14-17-24(23)25/h14-15,17-18,22,26-27H,2-13,16,19-21H2,1H3 INCHIAUX=UDAFOARANFPLNL-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354609 SCANS=11582 56.931561 2369.109619 58.43734 2536.95459 58.76878 2502.116211 60.066071 2649.723145 61.75901 2745.336182 66.119522 2680.93042 70.213341 2483.657471 72.174118 2459.941406 82.298759 2655.375977 84.081291 10022.25293 85.101082 2911.544678 86.541031 2832.82666 90.110847 2692.581299 90.194679 2403.798096 92.552498 13859.022461 94.065292 2984.549805 96.066513 2402.247803 96.398743 2721.68335 97.101883 4381.931152 114.10247 5825.163574 115.054512 3699.799561 115.075653 8958.735352 117.070068 6862.25 118.065147 28039.054688 128.11795 4758.044434 132.080673 168657.0 140.10675 5726.936523 143.072357 6898.673828 144.056992 15863.347656 144.062439 11641.118164 144.080627 2108572.5 144.112473 24933.929688 144.130829 4842.035156 160.075516 18313.185547 174.09053 7191.841797 228.268051 5734.279785 240.217087 10293.755859 240.229553 4792.686035 240.268097 1360133.625 240.318375 9496.036133 254.283981 5129.855469 266.284241 5742.945312 268.299255 10185.426758 279.287689 3305.061768 311.30545 3135.790283 312.288849 11545.222656 354.275604 10082.123047 371.146179 8683.804688 371.266632 20904.761719 371.340485 775091.0 372.254181 5604.707031 END IONS BEGIN IONS TITLE=CCMSLIB00016354610 PEPMASS=371.341 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C25H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-26-21-19-23-22-27-25-18-15-14-17-24(23)25/h14-15,17-18,22,26-27H,2-13,16,19-21H2,1H3 INCHIAUX=UDAFOARANFPLNL-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354610 SCANS=11583 50.91016 30388.560547 53.30735 32034.810547 57.9673 29409.417969 59.69566 31491.142578 60.066151 49797.3125 62.34708 32398.525391 69.070267 34756.0 71.086594 55624.773438 73.763557 34919.78125 73.76757 40634.554688 74.287239 32634.869141 74.553177 37284.597656 80.296944 33898.847656 89.43119 36458.0 92.551567 89897.21875 117.070084 65360.890625 118.065323 422723.4375 132.080688 2443058.75 143.073502 63787.472656 144.050262 87351.328125 144.056946 201767.4375 144.062012 117866.085938 144.080612 30322862.0 144.103928 233650.234375 144.110779 71939.601562 213.9431 42047.019531 219.5569 40776.167969 228.268921 105325.976562 240.217117 138993.59375 240.229599 82836.664062 240.268082 19822132.0 254.282883 95013.617188 281.891388 46023.296875 325.43692 42324.660156 354.309753 65885.9375 367.247772 46489.648438 371.341431 10179051.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354611 PEPMASS=371.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C25H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-20-26-21-19-23-22-27-25-18-15-14-17-24(23)25/h14-15,17-18,22,26-27H,2-13,16,19-21H2,1H3 INCHIAUX=UDAFOARANFPLNL-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:4933 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354611 SCANS=11584 59.172001 1799.547119 87.361366 2504.546875 92.552696 11376.648438 132.080688 3456.396729 144.080719 27049.488281 191.545776 2611.827393 240.268295 21640.482422 247.685165 2195.874756 330.4646 2996.22168 371.272766 14132.974609 371.338287 12022.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016354612 PEPMASS=348.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-24-21-19-22-15-17-23(25)18-16-22/h15-18,24-25H,2-14,19-21H2,1H3 INCHIAUX=LUHYODNWPZNQEU-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354612 SCANS=11585 55.517929 31694.384766 57.070648 65111.5 62.278839 31896.443359 69.727173 30713.099609 71.086166 122198.140625 85.101784 110166.492188 87.079689 48971.832031 90.331306 37596.6875 91.054649 183500.921875 92.550941 334064.59375 93.064972 63819.414062 93.070374 726297.875 95.049362 81582.429688 99.720009 35078.308594 103.054359 322856.78125 105.070198 346531.15625 121.046593 208380.015625 121.05085 160985.234375 121.064888 32823792.0 121.083183 203112.46875 121.103279 43152.5 134.096497 116087.40625 165.007355 39163.070312 220.203522 44587.261719 228.268234 4144511.0 228.291748 86717.0625 255.742355 37624.117188 330.314606 536710.625 348.235992 216098.828125 348.325439 30342652.0 348.396545 150415.515625 348.414551 207967.390625 348.438446 72782.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016354613 PEPMASS=348.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-24-21-19-22-15-17-23(25)18-16-22/h15-18,24-25H,2-14,19-21H2,1H3 INCHIAUX=LUHYODNWPZNQEU-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354613 SCANS=11586 57.070641 6869.722168 60.316189 1998.651611 62.754421 2058.889404 69.824959 2292.019775 71.086166 7908.325684 85.101677 6741.916016 90.03756 5137.126953 91.05484 3271.210205 92.033371 15119.584961 92.550911 22448.423828 93.070236 12710.52832 95.049217 2870.928955 98.060669 3244.811523 103.054733 5806.745605 106.048889 6363.599121 121.064857 652386.75 135.043854 8806.241211 138.038483 5261.120117 146.954483 2707.474609 148.042587 4033.51416 149.060013 8545.830078 151.075531 9941.797852 152.07045 2814.205322 164.785095 2358.518311 174.112869 2429.80127 226.252411 5963.196777 228.268188 85825.9375 266.283722 17549.232422 268.29068 6719.5 300.271301 21615.898438 301.27356 11685.649414 302.268402 241728.40625 316.230865 3088.191162 330.26712 3576.381348 330.311371 3752.537109 343.216492 2529.134521 348.277679 381662.34375 348.326202 610160.75 374.75415 2971.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016354614 PEPMASS=348.325 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C23H41NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-24-21-19-22-15-17-23(25)18-16-22/h15-18,24-25H,2-14,19-21H2,1H3 INCHIAUX=LUHYODNWPZNQEU-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch2_P2_C1.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354614 SCANS=11587 51.37772 2123.223633 53.82407 2237.586914 57.07066 8260.708008 66.00663 2473.083252 71.086189 9227.564453 74.11808 2347.815918 77.039093 4091.985596 78.990639 2534.904785 79.275513 2426.030762 84.801407 2615.619141 85.101601 7467.126953 87.079491 3988.230469 87.236794 2913.672363 90.977249 5699.645996 91.054466 16168.229492 92.552872 12606.141602 93.06501 4648.025391 93.070343 47583.515625 95.049553 7996.039551 98.060226 3927.766357 103.054291 22068.642578 105.070229 6537.172363 121.041519 5139.280273 121.06485 2081608.0 121.082909 14719.171875 121.087959 4401.430176 121.09877 3921.012451 135.043625 9679.235352 144.080658 4864.128418 149.060104 10299.810547 158.964035 5491.698242 160.075378 12276.257812 162.438995 2838.045654 163.075104 5467.58252 174.090378 4481.728516 187.086716 4446.720703 188.036285 13945.947266 204.082443 2526.370605 209.826874 2928.358398 222.257553 2950.991943 228.268143 257093.296875 228.29155 4814.018066 287.135376 6318.693848 302.265839 13775.09668 330.313934 9808.400391 331.126282 9603.969727 348.156921 22277.189453 348.292969 70075.570312 348.325256 1811186.5 348.41275 13556.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016354615 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-13(2,12(16)17)15-8-9-7-14-11-6-4-3-5-10(9)11/h3-7,14-15H,8H2,1-2H3,(H,16,17) INCHIAUX=JSDKTEZJLHOJER-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354615 SCANS=11588 54.04213 1680.067017 62.81995 1576.941772 72.081131 1781.170044 75.027023 19258.353516 77.03907 2010.684204 77.463089 1809.850708 86.060623 17955.691406 87.044609 39583.0 90.091797 28500.337891 92.053337 4037.724854 92.55275 3665.930176 103.086617 2605.745361 103.517517 1857.013794 104.070877 280184.75 115.049957 2405.903809 124.087143 2538.975342 130.045303 4203.94873 130.065063 721366.625 130.084976 4618.784668 131.068924 2777.358887 136.115036 1781.496094 139.914368 2015.537842 142.158691 3243.55127 143.486145 1763.5354 161.046936 2857.518066 193.526855 1941.735474 233.091782 2353.631836 233.184189 3453.102295 END IONS BEGIN IONS TITLE=CCMSLIB00016354616 PEPMASS=259.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2c[nH]c3ccccc23)CCCC1 INCHI=InChI=1S/C15H18N2O2/c18-14(19)15(7-3-4-8-15)17-10-11-9-16-13-6-2-1-5-12(11)13/h1-2,5-6,9,16-17H,3-4,7-8,10H2,(H,18,19) INCHIAUX=ISEOCUFBEDNRIP-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354616 SCANS=11589 51.02417 3115.910889 56.377102 2648.601562 64.779541 7758.310547 77.039223 4709.660645 81.198853 3034.004639 84.081413 4599.909668 86.060478 22052.033203 87.063972 8786.849609 89.76403 2688.667969 92.548508 6778.743652 92.554497 7595.634766 95.049408 3646.386719 100.192833 2833.371826 102.045998 3169.27832 103.054367 8519.052734 114.091522 19722.347656 115.054466 5426.541992 115.094994 14680.092773 128.070892 2855.501953 128.143463 3491.823975 130.044647 17461.978516 130.065063 2736987.25 130.08551 23248.673828 131.117798 40744.863281 132.121399 35898.21875 142.064835 36291.261719 143.072678 4430.859375 154.064865 5520.668945 156.079895 3040.265869 160.075821 14274.229492 166.065414 16373.935547 167.072433 23885.570312 175.228836 3705.715088 180.079666 3327.119141 192.079849 6991.956055 194.922089 3569.871582 199.144653 6885.807129 199.162888 20124.136719 200.147278 35856.144531 215.08757 3350.787109 217.088455 23436.722656 218.095825 26990.458984 230.096893 8035.76123 231.104858 6964.464355 232.111954 34367.316406 241.088181 9883.774414 241.172928 11495.150391 242.09613 63689.742188 243.089615 49146.613281 244.073318 5007.021484 244.099014 162575.296875 256.098602 16097.164062 257.106812 304292.9375 258.114227 24891.515625 259.065277 19593.662109 259.078461 11644.749023 259.122498 2666257.5 259.169098 11512.518555 259.182037 51579.164062 259.212036 9642.751953 END IONS BEGIN IONS TITLE=CCMSLIB00016354617 PEPMASS=207.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H14N2S/c14-6-5-12-7-9-8-13-11-4-2-1-3-10(9)11/h1-4,8,12-14H,5-7H2 INCHIAUX=GFLMRVOLYZXCNY-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354617 SCANS=11590 50.01609 9942.689453 51.024071 19703.482422 51.88884 4531.869629 57.070549 8668.597656 60.697788 4733.530273 63.007309 5076.276855 63.023899 14353.369141 63.753349 4734.374023 67.887909 5135.564941 75.022659 10891.355469 75.02697 346655.5 76.076073 23442.246094 77.038773 67613.5625 77.079651 18596.996094 78.080276 8680.189453 89.039337 11125.154297 92.552628 16125.796875 95.04937 17012.46875 102.046783 9766.21582 103.054787 40815.277344 106.06543 27208.224609 128.050735 11573.987305 129.058044 27698.943359 129.8694 8386.448242 130.021835 11160.25293 130.026382 40041.890625 130.044434 215770.84375 130.048981 130626.703125 130.065079 34142372.0 130.080856 228925.453125 130.085205 198060.46875 130.091293 95341.96875 130.097137 43218.800781 130.1017 12792.008789 130.109375 30681.935547 130.11882 13946.395508 130.256729 14370.220703 131.068161 51803.246094 132.072403 60285.746094 134.096146 80224.210938 144.174377 12520.456055 145.177795 54346.335938 147.115555 32556.039062 151.122406 70676.851562 162.036819 19691.388672 162.127365 8565.225586 180.164368 9403.837891 207.098251 234166.5625 207.186295 199226.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016354618 PEPMASS=207.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H14N2S/c14-6-5-12-7-9-8-13-11-4-2-1-3-10(9)11/h1-4,8,12-14H,5-7H2 INCHIAUX=GFLMRVOLYZXCNY-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354618 SCANS=11591 64.462303 6620.644531 67.295631 6273.117676 76.471817 6186.858398 77.039169 17067.605469 80.031303 6073.450684 88.727768 7292.174805 92.549873 15389.732422 106.065468 11524.991211 115.020866 8206.545898 115.878906 6399.991699 130.044662 41906.769531 130.049332 31909.369141 130.065018 7361971.0 130.085342 53037.207031 134.096069 40825.734375 145.075577 17732.841797 147.054962 71867.601562 147.116547 16439.226562 148.020935 9906.96875 151.122467 36759.59375 207.058289 23853.017578 207.076065 24495.978516 207.185165 154043.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016354619 PEPMASS=207.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C11H14N2S/c14-6-5-12-7-9-8-13-11-4-2-1-3-10(9)11/h1-4,8,12-14H,5-7H2 INCHIAUX=GFLMRVOLYZXCNY-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354619 SCANS=11592 51.02383 17724.185547 67.406113 17300.259766 68.117363 17408.560547 77.038872 89086.125 92.550537 44541.339844 95.049339 22274.480469 103.054466 57106.007812 129.057526 27582.607422 130.022903 45960.875 130.025955 30366.412109 130.044571 256598.703125 130.049332 188669.84375 130.065048 39082996.0 130.085266 235359.5625 130.102402 37632.976562 130.110657 24212.185547 145.076355 26718.947266 147.054916 190178.203125 148.021149 47655.234375 162.03569 27841.65625 164.032257 39096.664062 207.058151 53818.875 207.07547 66853.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354620 PEPMASS=251.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O2S/c15-12(16)11(7-17)14-6-8-5-13-10-4-2-1-3-9(8)10/h1-5,11,13-14,17H,6-7H2,(H,15,16) INCHIAUX=XSFUFMUODDAEDV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354620 SCANS=11593 51.7654 1913.471436 57.046761 1685.850708 62.621269 2201.811035 70.849007 2376.171631 76.268143 2141.09082 77.039436 3363.246582 78.037918 2706.772705 79.084763 2329.455322 84.044777 4543.763184 91.521896 2149.835693 92.549873 17069.669922 92.55616 5015.843262 103.054367 5496.047363 108.047928 29881.615234 115.086487 10193.428711 115.093872 2025.582031 117.069862 10960.720703 122.027153 5761.662109 130.044708 16690.998047 130.049316 13199.4375 130.065033 2747583.25 130.08548 18170.001953 130.090576 5929.188965 133.303986 2417.319336 134.095917 4542.267578 151.35585 2140.810547 157.096786 50191.527344 157.109344 3540.089355 164.032669 2579.888184 174.123627 5962.966309 206.11673 2709.112061 251.067017 8804.391602 271.854187 2367.468018 END IONS BEGIN IONS TITLE=CCMSLIB00016354621 PEPMASS=273.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H14N2O2S/c15-12(16)11(7-17)14-6-8-5-13-10-4-2-1-3-9(8)10/h1-5,11,13-14,17H,6-7H2,(H,15,16) INCHIAUX=XSFUFMUODDAEDV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354621 SCANS=11594 56.538151 1732.384644 59.503719 1663.335327 71.978706 3363.215088 71.982773 86414.460938 71.986839 1386.342529 81.773003 2061.03833 85.01899 144743.71875 85.02359 1997.446289 86.010017 5466.824707 86.015343 155700.921875 87.464607 1897.339111 88.743439 1976.357666 104.993057 2346.168945 109.516457 2149.515137 126.982269 5735.935059 130.065048 116717.679688 144.008789 471085.6875 152.047165 7817.504883 203.365417 2240.801025 273.068176 3996.755127 273.122742 2470.025391 END IONS BEGIN IONS TITLE=CCMSLIB00016354622 PEPMASS=332.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H25N5O2/c1-19-17(20-9-5-7-14(18)16(23)24)22(2)11-12-10-21-15-8-4-3-6-13(12)15/h3-4,6,8,10,14,21H,5,7,9,11,18H2,1-2H3,(H,19,20)(H,23,24)/t14-/m0/s1 INCHIAUX=KOFNXJPDICVYFK-AWEZNQCLSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354622 SCANS=11595 56.483669 2216.514893 59.362869 2294.345459 60.893551 2428.883057 62.073429 2388.928223 69.301399 2919.716309 74.210243 2491.3479 75.026917 19833.304688 77.039467 5503.399902 82.081551 5439.531738 83.078018 143997.453125 83.083099 5427.938965 85.076477 3185.030518 85.093773 4085.221436 91.447227 2663.447021 92.053253 18744.605469 92.550613 3503.359375 95.077759 28454.705078 101.088158 4654.311035 101.156693 3279.892822 102.010643 4152.168945 107.076248 5037.882812 108.072968 131458.9375 110.088623 66873.078125 110.095909 4937.86084 112.104362 30101.154297 114.666603 2705.445312 128.098938 9369.958008 130.044678 18139.425781 130.065018 3093083.5 130.085205 20707.080078 131.03685 7775.127441 131.068436 86451.40625 132.08075 28653.644531 142.025009 2832.640869 143.03685 171855.90625 143.05983 15394.196289 144.068298 3051.233398 144.080994 3242.305664 151.11441 3673.816895 160.063324 599982.3125 160.084457 89997.453125 160.100067 3293.293213 160.169205 3903.103271 171.091583 4924.03125 172.086731 9142.504883 186.066162 31335.136719 188.054733 3161.475342 202.135834 3367.036621 203.043945 5316.227539 203.063324 122837.640625 203.092453 106500.765625 221.110046 30756.675781 272.11731 10015.361328 332.121216 30699.763672 332.326355 3400.736084 END IONS BEGIN IONS TITLE=CCMSLIB00016354623 PEPMASS=332.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H25N5O2/c1-19-17(20-9-5-7-14(18)16(23)24)22(2)11-12-10-21-15-8-4-3-6-13(12)15/h3-4,6,8,10,14,21H,5,7,9,11,18H2,1-2H3,(H,19,20)(H,23,24)/t14-/m0/s1 INCHIAUX=KOFNXJPDICVYFK-AWEZNQCLSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354623 SCANS=11596 50.786781 4992.31543 51.738491 2728.843018 69.225563 3218.60083 69.323608 2971.696777 70.065758 40133.539062 71.061172 10867.438477 71.499451 3387.366455 71.982773 229294.40625 72.080757 3890.118408 77.554688 3340.544922 85.019043 100986.976562 86.015373 326672.5 86.020851 8918.918945 88.082558 7007.074219 88.087448 116266.375 90.971779 5372.29834 90.977127 86740.28125 92.550926 7198.458984 95.612442 3635.111328 104.99263 21475.128906 112.086609 9011.014648 114.102432 4174.92041 115.086319 16353.290039 116.070717 176491.171875 116.077667 2901.602295 130.065048 382100.78125 130.073242 5402.408203 133.096954 11763.945312 143.023911 21985.083984 144.020157 51179.535156 158.092285 74421.617188 158.128494 155794.15625 159.16037 10350.408203 159.953094 3697.240234 162.019501 36719.929688 167.516754 3170.503174 171.160339 6759.556641 185.139313 5357.733398 186.12207 6817.09668 188.96257 17270.285156 202.977386 6576.470215 203.063766 15582.655273 203.099518 6325.633789 203.110184 16526.613281 203.119003 19671.652344 203.149979 3072259.25 203.189209 23251.111328 212.007935 6124.78125 225.483261 4058.960938 277.864166 3794.424561 332.20752 171190.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016354624 PEPMASS=332.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O)NC INCHI=InChI=1S/C17H25N5O2/c1-18-17(19-2)20-9-5-8-15(16(23)24)22-11-12-10-21-14-7-4-3-6-13(12)14/h3-4,6-7,10,15,21-22H,5,8-9,11H2,1-2H3,(H,23,24)(H2,18,19,20)/t15-/m0/s1 INCHIAUX=JYBFILRANCPXDL-HNNXBMFYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354624 SCANS=11597 56.483669 2216.514893 59.362869 2294.345459 60.893551 2428.883057 62.073429 2388.928223 69.301399 2919.716309 74.210243 2491.3479 75.026917 19833.304688 77.039467 5503.399902 82.081551 5439.531738 83.078018 143997.453125 83.083099 5427.938965 85.076477 3185.030518 85.093773 4085.221436 91.447227 2663.447021 92.053253 18744.605469 92.550613 3503.359375 95.077759 28454.705078 101.088158 4654.311035 101.156693 3279.892822 102.010643 4152.168945 107.076248 5037.882812 108.072968 131458.9375 110.088623 66873.078125 110.095909 4937.86084 112.104362 30101.154297 114.666603 2705.445312 128.098938 9369.958008 130.044678 18139.425781 130.065018 3093083.5 130.085205 20707.080078 131.03685 7775.127441 131.068436 86451.40625 132.08075 28653.644531 142.025009 2832.640869 143.03685 171855.90625 143.05983 15394.196289 144.068298 3051.233398 144.080994 3242.305664 151.11441 3673.816895 160.063324 599982.3125 160.084457 89997.453125 160.100067 3293.293213 160.169205 3903.103271 171.091583 4924.03125 172.086731 9142.504883 186.066162 31335.136719 188.054733 3161.475342 202.135834 3367.036621 203.043945 5316.227539 203.063324 122837.640625 203.092453 106500.765625 221.110046 30756.675781 272.11731 10015.361328 332.121216 30699.763672 332.326355 3400.736084 END IONS BEGIN IONS TITLE=CCMSLIB00016354625 PEPMASS=332.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Indole-3-carbaldehyde (known isomers: 1; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1c[nH]c2ccccc12)C(=O)O)NC INCHI=InChI=1S/C17H25N5O2/c1-18-17(19-2)20-9-5-8-15(16(23)24)22-11-12-10-21-14-7-4-3-6-13(12)14/h3-4,6-7,10,15,21-22H,5,8-9,11H2,1-2H3,(H,23,24)(H2,18,19,20)/t15-/m0/s1 INCHIAUX=JYBFILRANCPXDL-HNNXBMFYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354625 SCANS=11598 50.786781 4992.31543 51.738491 2728.843018 69.225563 3218.60083 69.323608 2971.696777 70.065758 40133.539062 71.061172 10867.438477 71.499451 3387.366455 71.982773 229294.40625 72.080757 3890.118408 77.554688 3340.544922 85.019043 100986.976562 86.015373 326672.5 86.020851 8918.918945 88.082558 7007.074219 88.087448 116266.375 90.971779 5372.29834 90.977127 86740.28125 92.550926 7198.458984 95.612442 3635.111328 104.99263 21475.128906 112.086609 9011.014648 114.102432 4174.92041 115.086319 16353.290039 116.070717 176491.171875 116.077667 2901.602295 130.065048 382100.78125 130.073242 5402.408203 133.096954 11763.945312 143.023911 21985.083984 144.020157 51179.535156 158.092285 74421.617188 158.128494 155794.15625 159.16037 10350.408203 159.953094 3697.240234 162.019501 36719.929688 167.516754 3170.503174 171.160339 6759.556641 185.139313 5357.733398 186.12207 6817.09668 188.96257 17270.285156 202.977386 6576.470215 203.063766 15582.655273 203.099518 6325.633789 203.110184 16526.613281 203.119003 19671.652344 203.149979 3072259.25 203.189209 23251.111328 212.007935 6124.78125 225.483261 4058.960938 277.864166 3794.424561 332.20752 171190.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016354626 PEPMASS=380.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1c[nH]c2ccccc12)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H21N3O5S/c21-15(20-14(9-26)17(24)25)6-5-13(16(22)23)19-8-10-7-18-12-4-2-1-3-11(10)12/h1-4,7,13-14,18-19,26H,5-6,8-9H2,(H,20,21)(H,22,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ISVQDBKTYJOHSI-KBPBESRZSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354626 SCANS=11599 58.995781 16441.716797 62.301281 10820.018555 62.766319 20256.556641 67.252571 10153.06543 76.02224 183165.65625 84.044907 792107.6875 86.990501 36059.175781 92.551971 57482.503906 102.05542 42526.953125 104.353897 12058.797852 105.000763 178692.21875 113.597527 12024.240234 122.027046 5882440.5 122.045753 40976.585938 130.029968 15376.75293 130.049789 2516797.5 130.065033 3201951.75 142.03186 323528.125 148.060196 62363.316406 170.02652 39203.046875 174.049423 18345.126953 187.05397 18641.169922 188.037292 1200661.75 205.064056 154735.453125 216.032318 41156.617188 233.058273 169656.53125 234.042587 1425206.75 246.83316 10346.652344 251.015106 61033.59375 251.069107 9812482.0 251.11087 43243.164062 251.124084 73064.828125 251.180237 11727.211914 253.014725 13053.803711 317.016266 53643.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016354627 PEPMASS=402.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1c[nH]c2ccccc12)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C17H21N3O5S/c21-15(20-14(9-26)17(24)25)6-5-13(16(22)23)19-8-10-7-18-12-4-2-1-3-11(10)12/h1-4,7,13-14,18-19,26H,5-6,8-9H2,(H,20,21)(H,22,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=ISVQDBKTYJOHSI-KBPBESRZSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354627 SCANS=11600 50.030972 6306.226562 58.73328 6785.839355 59.401279 7303.526367 68.137688 8145.644531 68.261673 15251.801758 69.157578 7647.989746 76.49926 8279.519531 92.55275 25268.486328 110.021339 26040.431641 126.982674 13667.581055 130.065002 341913.90625 130.074768 16600.328125 144.008789 1317993.0 150.052887 8599.666992 151.047638 31077.525391 152.006226 21530.0 152.031601 3127651.5 155.080414 7397.630859 168.008209 30787.835938 170.04213 119873.007812 174.0495 11451.924805 177.06282 30673.554688 193.057816 22729.611328 203.042206 14319.510742 210.019073 28728.095703 214.054657 10164.099609 221.052704 112881.828125 228.029236 37411.617188 237.029938 75905.257812 238.013031 17297.263672 239.062866 10008.893555 254.572922 8148.943848 255.040405 1125376.5 256.0242 166770.0625 258.441956 7995.769043 272.988892 51310.488281 273.001923 25066.787109 273.050934 7533637.0 273.111938 54124.011719 273.129517 19796.033203 281.089325 13303.178711 285.050903 31280.912109 293.276062 8034.199219 402.109314 39049.367188 416.781097 8491.616211 END IONS BEGIN IONS TITLE=CCMSLIB00016354628 PEPMASS=309.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1c[nH]c2ccccc12)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H20N2O5/c18-7-12(14(21)15(22)13(20)8-19)17-6-9-5-16-11-4-2-1-3-10(9)11/h1-5,7,12-17,19-22H,6,8H2/t12-,13+,14+,15+/m0/s1 INCHIAUX=LRIFGBAFVFUOOD-GBJTYRQASA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354628 SCANS=11601 53.009071 2008.460205 60.045181 4819.924316 62.98254 21804.390625 64.116791 2401.441162 72.044983 12750.888672 72.766708 2664.395508 76.276047 2095.272949 77.039001 3368.043945 79.808357 2142.048584 84.044823 6781.352051 85.028793 4286.11377 90.976753 3910.904053 92.550797 5005.11377 96.044678 3538.557373 103.054192 5135.55957 110.189568 2508.530273 117.987679 2962.513916 126.054817 5310.49707 127.039108 5453.453125 129.057098 3020.746582 130.065048 2097497.25 130.085236 14336.881836 144.06517 23921.865234 145.049103 5025.619141 153.370102 2479.341553 162.065231 5947.333496 162.07579 323023.1875 167.590134 2631.236328 169.481247 2356.54248 172.980713 2676.409424 180.006226 68704.101562 180.086258 176727.484375 189.743713 2453.485596 275.060425 5164.077148 309.064606 101362.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016354629 PEPMASS=331.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1c[nH]c2ccccc12)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H20N2O5/c18-7-12(14(21)15(22)13(20)8-19)17-6-9-5-16-11-4-2-1-3-10(9)11/h1-5,7,12-17,19-22H,6,8H2/t12-,13+,14+,15+/m0/s1 INCHIAUX=LRIFGBAFVFUOOD-GBJTYRQASA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354629 SCANS=11602 52.36758 1775.14978 59.559422 1735.060059 63.183731 1923.692383 64.392059 1800.917847 71.982513 2858.936523 76.17572 2174.045654 80.010986 5474.467773 81.01899 6515.179688 82.026756 5555.007324 83.510963 2409.589111 86.014938 3070.681396 90.977051 38426.097656 111.028633 2592.249268 113.020683 4275.251465 114.819527 2234.888672 119.985527 32861.320312 127.095093 2180.934082 130.064529 3537.65918 143.031326 169008.390625 143.040161 2218.307129 143.04332 3654.809326 152.046753 16114.071289 158.963791 40926.789062 163.974838 3393.682861 175.49614 2194.939453 202.133408 2827.712891 206.021851 185328.890625 207.95636 5667.719727 211.083771 494465.59375 221.989136 2626.39502 226.950897 23836.673828 241.094284 23089.746094 277.159729 2608.625488 331.12561 119584.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016354630 PEPMASS=437.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H24N4O6S/c24-16(23-15(10-30)18(27)22-9-17(25)26)6-5-14(19(28)29)21-8-11-7-20-13-4-2-1-3-12(11)13/h1-4,7,14-15,20-21,30H,5-6,8-10H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=IQQJHUMBMOTOSF-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354630 SCANS=11603 50.85421 2745.095703 51.00861 2408.058105 51.757301 2511.059814 54.842812 2300.075195 76.022171 153330.46875 76.025993 2717.329102 84.044983 30920.683594 92.551033 14671.858398 104.44767 2692.951172 116.016663 42165.476562 129.307358 2526.942627 130.050018 73756.664062 130.064926 134630.046875 130.074829 5944.135742 142.03186 25859.009766 144.011261 63668.183594 146.0271 3459.09668 157.652237 3198.545166 162.021637 409662.46875 170.026337 23295.027344 171.510498 2726.941406 174.049667 12279.386719 174.254837 2790.450928 175.054077 15700.043945 179.048157 675373.625 187.05278 14474.727539 199.052887 3958.965576 205.063583 5432.268066 215.047913 24827.091797 216.032104 3457.855225 227.046921 4308.19873 233.034943 6940.868164 233.05864 210246.375 245.058228 39214.988281 246.221451 8783.62207 248.135452 3618.681396 273.054199 6883.825684 290.079346 12926.829102 290.537811 2824.749023 291.06366 39042.878906 308.090302 527306.0 374.036316 12683.398438 421.041504 3418.236572 437.384857 3585.977295 END IONS BEGIN IONS TITLE=CCMSLIB00016354631 PEPMASS=459.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H24N4O6S/c24-16(23-15(10-30)18(27)22-9-17(25)26)6-5-14(19(28)29)21-8-11-7-20-13-4-2-1-3-12(11)13/h1-4,7,14-15,20-21,30H,5-6,8-10H2,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=IQQJHUMBMOTOSF-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354631 SCANS=11604 62.52676 2594.498535 65.777786 2550.269775 67.202438 2667.641113 67.582771 2766.886475 67.751511 3260.739746 82.516586 4433.632324 92.55027 7666.197754 92.555489 3450.410645 98.021751 6938.783691 110.021103 4658.326172 110.039482 3555.625732 110.486397 2789.400879 121.028381 3036.474365 128.848358 3124.359619 130.05571 4155.818848 130.065002 69272.617188 144.008667 7093.88916 151.047485 18245.167969 152.031525 78209.296875 167.041977 17157.332031 168.008743 4190.931152 173.197632 4026.600342 176.013336 7268.968262 184.003845 28955.070312 191.042877 12689.959961 201.01033 5572.545898 201.029984 403019.1875 203.042236 8641.313477 205.057556 12654.822266 206.021805 4134.171387 217.05777 14196.525391 220.002457 6587.776855 221.054794 4891.302734 237.008087 5189.664062 237.029922 57350.484375 239.063934 7020.664551 251.063263 14492.521484 255.039932 55077.035156 255.064651 4521.578125 256.024384 34878.101562 266.073517 5654.941406 267.037872 19405.730469 270.117493 4236.645996 273.051392 33552.945312 278.073761 36811.167969 279.058899 24056.472656 282.517822 3602.887207 285.050812 169087.859375 295.034058 7638.218262 296.084961 11202.876953 298.08316 6555.788086 312.061493 217414.21875 313.007935 5036.365723 313.045532 199941.328125 313.083191 6131.902344 321.20401 3104.186768 329.990936 21822.113281 330.006744 17125.013672 330.072144 2897253.0 330.137268 15557.948242 330.153961 21237.515625 330.200592 4900.941895 398.83548 3486.365234 407.457977 3450.375244 421.363495 3887.704834 459.131531 18962.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016354632 PEPMASS=265.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H16N2O2S/c16-13(17)12(5-6-18)15-8-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,12,14-15,18H,5-6,8H2,(H,16,17)/t12-/m0/s1 INCHIAUX=OCBXBWVYSNBSKF-LBPRGKRZSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354632 SCANS=11605 50.0159 10892.655273 51.023769 25371.019531 51.127529 8041.296875 51.22628 7723.39502 63.02383 15604.669922 77.038696 72308.75 92.552208 27712.105469 95.049339 30314.6875 102.046799 13884.616211 103.054573 59583.242188 128.050018 20358.703125 129.057861 22486.150391 129.357407 13467.072266 130.021683 47925.257812 130.026505 7810.533691 130.03299 55355.632812 130.04454 243387.25 130.049271 168166.765625 130.065033 36921168.0 130.080917 187546.125 130.085297 219714.9375 130.091324 93413.210938 130.102783 55595.09375 130.114029 31039.638672 130.228302 12603.009766 136.042511 51464.886719 248.228058 19111.460938 265.081787 14222.169922 265.254517 15407.856445 END IONS BEGIN IONS TITLE=CCMSLIB00016354633 PEPMASS=179.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C9H11N3/c10-12-6-7-5-11-9-4-2-1-3-8(7)9/h1-5,11-12H,6,10H2 INCHIAUX=UDACROBZRRPQHG-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:45 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354633 SCANS=11606 52.089161 1728.814575 63.183029 1442.428955 70.512283 1424.556641 95.060661 2108.72998 97.07592 1876.885986 109.076248 2175.802734 121.075287 1671.613403 123.092056 2061.997559 134.096512 8761.041016 136.086655 7289.52002 137.081879 13001.769531 137.091232 1803.557495 137.1064 2676.850098 137.60881 1601.062622 138.102234 7473.088379 140.117706 2211.785889 152.135162 2650.093994 153.175064 1488.530273 162.102493 4328.731934 179.092133 7339.947266 179.11496 3200.479736 179.128937 28113.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016354634 PEPMASS=255.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H18N4/c1-19(7-6-13-9-16-11-18-13)10-12-8-17-15-5-3-2-4-14(12)15/h2-5,8-9,11,17H,6-7,10H2,1H3,(H,16,18) INCHIAUX=CFJLCWQVXMQCIN-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354634 SCANS=11607 50.579922 357948.84375 68.050163 1028157.8125 81.045471 555789.3125 92.550537 2920437.25 96.068626 615657.125 97.076263 3899826.5 109.076233 106575168.0 126.061707 544104.25 126.077988 1352967.0 126.083183 3831288.0 126.10257 603749952.0 126.117607 3181804.25 126.121872 3701785.5 126.127617 1506406.75 126.138351 776441.6875 130.065018 181656896.0 130.084839 1179793.625 138.102127 2464901.5 139.343185 420747.59375 255.159012 1695428.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354635 PEPMASS=299.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H18N4O2/c1-20-10-17-9-12(20)6-15(16(21)22)19-8-11-7-18-14-5-3-2-4-13(11)14/h2-5,7,9-10,15,18-19H,6,8H2,1H3,(H,21,22)/t15-/m0/s1 INCHIAUX=AMEPRNLCOSTXMM-HNNXBMFYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354635 SCANS=11608 57.164108 68626.226562 67.449913 66094.726562 72.563522 63245.398438 80.718643 81183.125 83.061127 204052.578125 92.551132 138177.0625 95.060631 488758.09375 96.062233 167097.0 96.068573 5395082.0 96.074921 150771.609375 97.070038 130080.765625 97.076424 3361387.25 109.076263 8822943.0 110.071503 2490570.25 124.068123 137412.421875 124.086967 18847508.0 125.071007 572383.625 125.094757 14359395.0 126.093147 170441.625 126.102562 3761674.5 126.109993 69058.84375 130.064972 1515307.125 130.074677 123022.28125 131.496429 69599.101562 136.761551 84419.007812 138.102295 1092327.625 141.066422 85840.273438 143.866684 71364.40625 152.081741 226236.578125 153.065613 2643043.5 159.091309 341418.40625 162.866013 78919.054688 165.886475 82205.109375 169.07547 216973.671875 170.061737 372901.625 170.092148 65552288.0 170.115646 346281.75 170.122574 390286.09375 170.149048 95123.445312 174.050018 950356.6875 182.092331 754167.4375 238.133163 443858.53125 255.132446 146503.046875 255.159943 5605645.5 255.188522 106648.203125 281.137604 182266.75 299.149658 36108972.0 299.218994 255486.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016354636 PEPMASS=321.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C16H18N4O2/c1-20-10-17-9-12(20)6-15(16(21)22)19-8-11-7-18-14-5-3-2-4-13(11)14/h2-5,7,9-10,15,18-19H,6,8H2,1H3,(H,21,22)/t15-/m0/s1 INCHIAUX=AMEPRNLCOSTXMM-HNNXBMFYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354636 SCANS=11609 65.201859 3193.296875 77.93737 3938.522217 86.015213 5380.938965 92.550407 17061.871094 96.006027 46735.351562 97.076347 37956.941406 99.749992 3627.325195 105.042427 11832.608398 109.836731 3968.826172 119.058067 167555.375 130.065063 258203.421875 130.072952 3522.71167 131.057922 70204.9375 134.860214 3826.619141 147.05278 12442.947266 152.047318 7870.141113 174.063705 34061.035156 175.047531 453182.71875 191.996902 7828.302734 192.027191 18728.353516 192.037399 51010.378906 192.04509 22026.435547 192.07399 7074425.0 192.102844 49008.40625 192.110168 52384.203125 192.120941 16002.938477 192.130417 9364.100586 196.022232 4608.522461 204.072693 9840.681641 210.084427 17856.197266 233.099472 7929.094727 288.598816 4449.196777 321.131165 145000.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016354637 PEPMASS=221.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2S/c1-15-7-6-13-8-10-9-14-12-5-3-2-4-11(10)12/h2-5,9,13-14H,6-8H2,1H3 INCHIAUX=FDVPSGHLGAGMCV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:598 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354637 SCANS=11610 51.023979 44008.339844 53.085812 29620.230469 60.077309 27836.271484 63.023842 47369.792969 75.023361 36551.3125 75.027 530783.3125 77.022728 74510.476562 77.038979 190835.46875 92.053253 314436.90625 92.553581 80853.304688 94.810806 31214.775391 95.049477 51080.355469 103.054283 133406.015625 128.048859 33100.359375 129.057648 45693.351562 130.021515 69129.710938 130.038773 189810.15625 130.044617 514866.625 130.049301 380364.5625 130.065063 83000640.0 130.085312 490975.65625 130.102844 119765.539062 146.058563 39613.234375 147.094543 33267.726562 221.089127 56714.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016354638 PEPMASS=221.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2S/c1-15-7-6-13-8-10-9-14-12-5-3-2-4-11(10)12/h2-5,9,13-14H,6-8H2,1H3 INCHIAUX=FDVPSGHLGAGMCV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354638 SCANS=11611 51.0238 54671.726562 54.667511 41461.640625 72.060143 49800.570312 73.29892 45912.695312 75.027046 804608.125 77.038857 255850.96875 92.053253 582870.0625 92.551819 74815.976562 99.472633 50097.859375 102.046661 81812.460938 103.054428 126518.117188 113.9282 55233.25 130.027634 159529.140625 130.044662 867659.375 130.049286 653012.1875 130.065094 136051792.0 130.085403 791615.5625 130.097046 166764.125 130.108353 190579.796875 133.146225 55674.105469 149.819061 74981.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016354639 PEPMASS=221.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2S/c1-15-7-6-13-8-10-9-14-12-5-3-2-4-11(10)12/h2-5,9,13-14H,6-8H2,1H3 INCHIAUX=FDVPSGHLGAGMCV-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354639 SCANS=11612 71.982513 2464.967285 72.263199 1644.138428 75.026863 3621.317627 79.618172 1829.064941 85.018707 3412.245605 90.977081 24550.492188 92.053337 10842.771484 92.550697 6424.828125 92.556107 1875.130615 97.854507 2029.93103 106.406227 1648.165161 107.049202 3037.086426 112.320374 1765.342529 118.056702 2096.952148 130.065048 837515.125 130.084869 5030.116211 147.892899 2168.306396 148.043152 2094.741211 151.075211 2981.114258 162.076111 2003.671143 182.06839 4301.62207 221.073029 3814.996338 221.092468 3822.838379 221.153366 2785.492676 221.202011 7694.072754 END IONS BEGIN IONS TITLE=CCMSLIB00016354640 PEPMASS=260.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H21N3O/c1-12(19)17-9-5-4-8-16-10-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,16,18H,4-5,8-10H2,1H3,(H,17,19) INCHIAUX=VJERDNYRWLQMGO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354640 SCANS=11613 50.99807 62092.835938 55.05521 123673.023438 64.43898 102314.914062 66.407951 106931.351562 68.423203 74433.257812 70.072357 78724.085938 72.044983 834877.5 72.048088 88927.828125 72.077301 91803.125 72.081429 3037192.5 72.085533 96195.0 75.979736 89256.4375 92.551277 160644.609375 95.049294 91493.515625 102.30146 98316.101562 114.074959 314137.53125 114.091476 46780020.0 114.108047 341317.09375 122.793991 92557.898438 130.065048 45405748.0 130.084854 230427.125 131.068405 217184.421875 131.079605 169310.921875 131.085571 204864.5 131.097076 1136839.25 131.101959 693614.4375 131.117767 156541632.0 131.134064 984434.1875 131.138168 1082558.375 131.144409 361754.84375 131.149521 111183.46875 131.161423 179745.953125 142.158768 129902.382812 173.135559 416361.75 196.645615 97906.539062 214.162079 513659.15625 242.156693 107238.335938 260.124878 403276.9375 260.167694 1723605.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354641 PEPMASS=260.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H21N3O/c1-12(19)17-9-5-4-8-16-10-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,16,18H,4-5,8-10H2,1H3,(H,17,19) INCHIAUX=VJERDNYRWLQMGO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354641 SCANS=11614 51.54356 22473.482422 55.055271 41057.761719 60.04525 36213.429688 72.045036 183707.171875 72.081429 747622.4375 72.218811 30234.722656 73.482597 24603.376953 92.55011 69856.0 114.075607 57804.292969 114.091499 10150780.0 114.107819 59422.40625 130.065063 10016252.0 131.09726 246078.046875 131.101959 181905.109375 131.117798 34279360.0 131.134155 190460.65625 131.138351 214845.0625 131.15564 44699.042969 167.406418 32011.148438 185.45903 32020.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016354642 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H21N3O/c1-12(19)17-9-5-4-8-16-10-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,16,18H,4-5,8-10H2,1H3,(H,17,19) INCHIAUX=VJERDNYRWLQMGO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:3885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354642 SCANS=11615 72.045097 1879.912354 72.081108 2361.956787 75.027061 14427.623047 81.084709 1709.19104 89.042183 3405.843018 92.551132 2344.311279 102.275299 1956.267212 114.091438 25461.566406 130.065048 31785.484375 131.117828 87507.992188 131.125351 1361.394043 131.127808 3359.468506 143.072556 4429.299805 143.813828 2111.952393 147.896545 2103.876465 172.942047 3902.556641 190.952484 4739.052734 194.943832 2549.715088 213.968475 4457.243164 243.157791 2724.363037 245.107162 10457.543945 258.938019 1814.379761 259.122406 4302.501953 260.127075 27809.267578 260.200104 4421.46875 260.239532 25162.361328 END IONS BEGIN IONS TITLE=CCMSLIB00016354643 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C15H21N3O/c1-12(19)17-9-5-4-8-16-10-13-11-18-15-7-3-2-6-14(13)15/h2-3,6-7,11,16,18H,4-5,8-10H2,1H3,(H,17,19) INCHIAUX=VJERDNYRWLQMGO-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:4434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354643 SCANS=11616 53.468811 2166.965576 64.433853 1603.697266 67.45311 1719.692505 70.683067 1833.401367 72.081291 2020.918457 75.026947 12747.820312 89.042358 3187.06543 92.552727 4497.910156 114.091583 27325.398438 130.055679 2949.452148 130.065033 42193.886719 131.117798 165007.296875 143.072845 30415.224609 144.080521 7361.009766 190.953201 2719.907227 194.942947 2361.196777 213.969299 2551.727783 245.106796 71612.953125 259.122314 29411.023438 260.12796 176436.328125 260.161102 2890.419434 260.169708 3494.54248 260.202423 5846.900391 260.239655 34547.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016354644 PEPMASS=205.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2O/c15-7-3-6-13-8-10-9-14-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-15H,3,6-8H2 INCHIAUX=KLYLZKMUAOZKGJ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354644 SCANS=11617 51.023998 36904.261719 56.806011 17427.378906 57.07066 21074.890625 58.06596 942646.75 59.05006 30845.130859 61.011459 77560.804688 63.023918 22891.589844 71.08609 26778.498047 76.059624 29954.982422 76.064827 39556.0 76.067307 113553.421875 76.07634 16273269.0 76.083397 54783.277344 76.085487 115413.179688 77.038986 111382.242188 84.105164 18432.451172 85.10186 24614.955078 87.37709 22113.869141 92.550591 29808.232422 95.04969 29553.144531 103.054611 47464.929688 118.065407 43194.179688 129.057281 36307.242188 130.027328 68368.515625 130.038956 139372.53125 130.044586 326879.09375 130.065079 49692324.0 130.085541 287106.375 130.108643 49259.1875 144.17453 128835.09375 145.075836 252472.59375 145.177902 428217.5625 148.021347 85391.304688 162.036789 270582.6875 205.079193 381563.3125 205.133163 65677.046875 205.18074 358149.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016354645 PEPMASS=205.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2O/c15-7-3-6-13-8-10-9-14-12-5-2-1-4-11(10)12/h1-2,4-5,9,13-15H,3,6-8H2 INCHIAUX=KLYLZKMUAOZKGJ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1036 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354645 SCANS=11618 51.024021 58065.707031 53.731991 61632.816406 54.363361 62391.832031 58.065941 1743563.75 60.174759 54966.820312 63.024109 58694.332031 67.760834 56515.9375 76.067421 166162.4375 76.076332 32075926.0 77.03923 126921.976562 82.946091 64058.144531 92.547943 160902.609375 92.554489 275585.34375 103.054367 102409.726562 129.057098 82556.617188 130.027832 108348.265625 130.044785 537412.25 130.04921 594161.6875 130.065063 100320640.0 130.085495 675319.0625 130.102859 81852.773438 130.107712 90139.0 138.590134 70621.5 145.075836 120489.859375 205.078644 197321.765625 205.122269 107791.265625 212.869995 73647.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354646 PEPMASS=218.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H19N3/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,10,15-16H,3-4,7-9,14H2 INCHIAUX=KYYMGTPUAUDSPQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354646 SCANS=11619 53.434429 1564.853394 55.054981 4876.469238 57.070728 1777.5354 70.065903 5436.60498 72.081429 41648.199219 73.011223 5996.821777 75.026978 7329.177246 80.57061 1822.250488 83.086143 1722.483765 87.175926 1749.581909 88.087387 4082.126953 89.107811 48641.996094 90.037483 4117.181641 92.550697 6066.56543 100.112534 3667.928711 101.093964 3268.160645 101.10762 615950.4375 114.09137 11896.839844 117.05735 6886.112305 118.065163 16399.986328 126.12796 1821.470093 130.065018 283947.5625 130.894714 1780.735107 131.068619 5981.5625 131.088776 4594.513184 131.117737 10674.117188 134.026688 2392.331787 143.060318 4763.241699 145.031509 16062.186523 145.075806 65158.46875 145.084656 1520.81665 155.088501 4230.774414 172.115128 23971.472656 173.090363 2412.08252 173.128036 29675.841797 218.121414 46394.140625 218.152527 15319.62793 218.191559 8516.859375 218.211105 3998.654053 END IONS BEGIN IONS TITLE=CCMSLIB00016354647 PEPMASS=218.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H19N3/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,10,15-16H,3-4,7-9,14H2 INCHIAUX=KYYMGTPUAUDSPQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354647 SCANS=11620 51.806679 1802.43335 55.055038 13313.772461 57.058239 2074.216553 57.07066 7400.794434 58.065899 2310.844971 66.113083 1944.269165 70.065811 14671.879883 72.045303 2311.362305 72.081444 94556.648438 72.085541 3577.765137 72.182861 1934.885864 74.097168 3146.091797 75.026901 10581.25293 80.844627 2894.234131 89.107811 64688.671875 92.548073 4640.172363 92.55426 5688.308105 100.112602 2366.993408 101.089897 5980.586914 101.093719 19201.521484 101.096657 12317.40625 101.107643 2301069.0 101.118767 12515.724609 101.121437 14977.916016 101.125542 4759.495117 113.107399 14913.678711 114.083427 2510.10376 114.091461 102652.296875 114.09967 3357.535645 117.057281 35972.550781 118.06517 50157.65625 118.073112 3558.019531 120.08445 3479.178467 130.045242 3876.378906 130.065002 718666.75 130.085068 4347.106445 131.117767 108192.453125 131.127853 4035.643066 134.099701 6794.294922 143.06015 14279.921875 145.032791 3158.91333 145.075806 249157.140625 155.117538 6862.345703 164.628555 2370.375 172.115112 4341.855957 173.12822 226513.359375 218.081284 5434.616699 218.126038 13722.126953 218.150192 3183.30542 218.192047 7978.04541 218.21167 6706.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016354648 PEPMASS=218.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H19N3/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,10,15-16H,3-4,7-9,14H2 INCHIAUX=KYYMGTPUAUDSPQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354648 SCANS=11621 50.01601 4229.141113 53.275089 4215.924316 55.507679 4407.861328 57.459702 4509.888184 63.084862 4950.946289 72.081467 2683374.25 72.089783 18216.957031 77.039162 11677.774414 84.695663 5343.552246 85.059013 4953.672852 89.093384 9285.124023 89.096359 24964.207031 89.107826 4185438.75 92.551567 28935.136719 103.054619 5898.525391 130.021606 9941.941406 130.033463 12040.802734 130.044754 45249.453125 130.049332 43469.386719 130.065079 7830089.5 130.085571 44533.152344 130.09642 7732.399414 151.656784 5434.112305 218.165436 62214.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016354649 PEPMASS=218.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H19N3/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,10,15-16H,3-4,7-9,14H2 INCHIAUX=KYYMGTPUAUDSPQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354649 SCANS=11622 51.023819 40335.726562 54.769958 30824.886719 72.081467 11700194.0 72.089783 69275.640625 77.039551 49052.519531 78.8004 36567.355469 85.205978 43677.832031 89.107826 18028734.0 92.551559 89588.804688 97.144363 38370.710938 111.819206 45449.816406 125.921204 38809.792969 128.700836 43891.71875 130.039536 56842.15625 130.044632 200027.703125 130.065079 31991764.0 130.085587 200809.765625 150.014572 51086.960938 162.863724 40256.378906 164.62056 48670.070312 175.521774 43335.816406 184.872391 40385.640625 218.164413 212699.984375 225.875244 42657.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016354650 PEPMASS=240.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H19N3/c14-7-3-4-8-15-9-11-10-16-13-6-2-1-5-12(11)13/h1-2,5-6,10,15-16H,3-4,7-9,14H2 INCHIAUX=KYYMGTPUAUDSPQ-UHFFFAOYSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354650 SCANS=11623 51.40667 3101.875977 53.626968 3279.521729 60.03616 5200.27832 90.976807 13923.973633 92.550583 7488.525391 104.340897 3945.537598 104.992561 3872.425781 111.0895 185536.171875 111.095596 3041.702393 111.097382 6066.200684 126.102287 5541.114746 129.990189 4271.84668 142.572983 3595.715576 149.13298 3944.085205 152.04689 176406.625 152.05925 8667.754883 152.081558 7501.32666 152.111664 4434.635742 170.056946 8884.795898 190.082611 4375.625488 214.758148 3947.389648 235.187073 3978.568115 240.096588 11712.444336 240.146683 1879996.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354651 PEPMASS=291.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Indole-3-carbaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O2S/c1-2-7-20-10-14(15(18)19)17-9-11-8-16-13-6-4-3-5-12(11)13/h2-6,8,14,16-17H,1,7,9-10H2,(H,18,19)/t14-/m0/s1 INCHIAUX=YGMDQFXMQFVQMX-AWEZNQCLSA-N PUBMED=Indole-3-carbaldehyde_Amine_batch5_P5_B1.mzML:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354651 SCANS=11624 51.02375 4339.015137 53.590439 3199.160889 57.045441 7669.101074 57.848282 3471.946533 63.02401 5192.891113 66.66172 3438.632324 74.765747 3439.899414 75.02684 11086.962891 77.039467 14574.203125 79.85424 3722.44165 90.143402 3668.066406 92.05307 6104.426758 92.551781 7653.586426 103.054642 7991.28418 118.065247 289503.0625 128.050354 4219.312012 129.057114 7778.694336 130.022049 7128.447266 130.038834 20539.396484 130.044678 54191.542969 130.049255 35852.96875 130.065063 8481583.0 130.085419 50760.355469 130.102798 11569.250977 131.068344 12653.319336 133.133606 9187.128906 145.032013 4897.380859 145.075363 3969.111084 160.112045 11500.014648 162.060333 4765.03418 162.102295 57460.882812 227.356216 4039.350342 247.122849 28567.4375 259.122467 5002.509277 291.187439 4102.151367 291.250183 8992.241211 END IONS BEGIN IONS TITLE=CCMSLIB00016354652 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Cyclohexanone (known isomers: 0; isobaric peaks in run: 3) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC1CCCCC1)C(=O)O INCHI=InChI=1S/C11H19NO4/c1-8(13)16-7-10(11(14)15)12-9-5-3-2-4-6-9/h9-10,12H,2-7H2,1H3,(H,14,15)/t10-/m0/s1 INCHIAUX=SZTYOHUTKIYURX-JTQLQIEISA-N PUBMED=Cyclohexanone_Amine_batch3_P3_F1.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354652 SCANS=11625 59.06115 5372.833496 66.034683 4143.544922 83.060898 30660.400391 84.205276 4215.704102 92.552094 5044.032227 107.060677 42933.414062 109.064087 3644.105469 124.048073 5069.418457 124.051453 6617.609375 124.068237 38498.492188 124.086967 5956276.0 124.101662 21012.898438 124.106049 40377.273438 124.127373 4626.952637 148.0867 266992.5625 165.099152 8516.137695 165.113235 209810.5625 182.101532 3859.41333 189.113159 130159.296875 206.13974 142776.453125 206.159225 5949.547852 230.138901 19860.986328 247.139694 8717.251953 247.166138 286378.5 247.193008 6695.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016354653 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-9(11(13)14)12-8-7-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3,(H,13,14) INCHIAUX=FNGJTABQXBMNQC-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354653 SCANS=11626 50.01598 276477.53125 50.32304 244680.953125 51.023891 560385.6875 56.05043 275464.375 56.161572 240897.671875 57.341179 225233.5625 59.456989 237415.375 64.212082 238056.515625 77.039543 1340979.375 79.054817 2898661.5 88.37088 356909.21875 90.055557 439226.21875 92.551514 2289329.75 95.049637 1151717.25 96.875122 290744.46875 102.055351 1949089.0 103.054733 2290068.75 105.046806 986961.8125 105.051193 1571711.375 105.055397 3343686.25 105.058487 2888661.25 105.070221 604849344.0 105.081558 3621658.0 105.084908 4395919.5 105.097641 581149.4375 105.100273 280156.625 131.085526 844636.5625 146.09671 1527449.125 148.080765 467199.9375 148.111893 154650176.0 148.136017 989678.6875 194.117401 189109168.0 194.153793 1491949.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354654 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C14H22N4O2/c15-12(13(19)20)7-4-9-17-14(16)18-10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,19,20)(H3,16,17,18) INCHIAUX=MOMFROWZZSXKPN-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354654 SCANS=11627 53.98772 450797.8125 54.100578 500576.15625 55.032589 682631.8125 56.11618 441415.59375 60.056461 25377732.0 65.780487 460531.375 67.001869 440281.03125 70.065857 25584090.0 72.077927 534113.5 72.081497 9236157.0 79.055077 577454.5625 84.081429 3769320.75 92.547974 1487690.25 92.554466 2481485.25 94.828392 505578.71875 97.076401 7301445.5 98.060402 3195095.75 100.075851 525637.125 103.054962 781673.625 105.070183 87649784.0 112.087181 33561800.0 112.09343 472461.53125 113.071136 5085370.0 114.102814 52014200.0 116.070824 14171096.0 122.096367 2925250.0 128.070587 4192864.25 130.097458 48602632.0 130.111679 797825.0625 140.081696 1938923.625 141.065948 623067.1875 158.078827 1364697.625 158.092239 63074948.0 174.127533 92045680.0 176.143158 100224144.0 201.138779 1852441.5 202.121872 1815107.625 216.149368 952259.8125 216.441803 595616.0 218.164963 2459756.75 219.148895 9264224.0 220.132904 226914208.0 220.177261 1593372.875 233.175797 9602373.0 235.191345 4294944.5 245.128662 926906.3125 261.170532 15585018.0 262.15451 11404439.0 265.48111 571087.3125 279.117371 2116215.75 279.181122 327223712.0 279.231659 1832402.625 279.244476 2517166.75 279.262695 777027.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016354655 PEPMASS=301.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C14H22N4O2/c15-12(13(19)20)7-4-9-17-14(16)18-10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,19,20)(H3,16,17,18) INCHIAUX=MOMFROWZZSXKPN-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354655 SCANS=11628 51.911041 23798.191406 64.973267 20112.568359 76.263718 27827.380859 82.038277 26709.794922 92.047348 48211.707031 92.552917 61160.941406 110.608307 23404.330078 110.640228 26484.408203 135.053238 33213.011719 138.052368 386239.28125 148.426804 26518.097656 152.079239 129729.078125 158.614441 25953.958984 162.063583 4726946.0 163.04718 76619.171875 180.074097 3448248.75 196.109131 144412.53125 197.910309 25237.058594 214.119904 469475.53125 223.119644 129283.953125 224.103851 123296.664062 241.080353 87002.25 241.130753 13177299.0 242.114731 5437704.0 255.157761 66793.46875 259.142242 152370.03125 266.126068 35916.824219 267.108612 34728.222656 283.086975 89737.140625 283.152435 12433686.0 283.216614 77182.789062 284.136871 668367.375 301.162903 8333802.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354656 PEPMASS=279.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-14(16)18-9-4-7-12(13(19)20)17-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,19,20)(H4,15,16,18) INCHIAUX=IEQLFPWUBLPVGJ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354656 SCANS=11629 53.98772 450797.8125 54.100578 500576.15625 55.032589 682631.8125 56.11618 441415.59375 60.056461 25377732.0 65.780487 460531.375 67.001869 440281.03125 70.065857 25584090.0 72.077927 534113.5 72.081497 9236157.0 79.055077 577454.5625 84.081429 3769320.75 92.547974 1487690.25 92.554466 2481485.25 94.828392 505578.71875 97.076401 7301445.5 98.060402 3195095.75 100.075851 525637.125 103.054962 781673.625 105.070183 87649784.0 112.087181 33561800.0 112.09343 472461.53125 113.071136 5085370.0 114.102814 52014200.0 116.070824 14171096.0 122.096367 2925250.0 128.070587 4192864.25 130.097458 48602632.0 130.111679 797825.0625 140.081696 1938923.625 141.065948 623067.1875 158.078827 1364697.625 158.092239 63074948.0 174.127533 92045680.0 176.143158 100224144.0 201.138779 1852441.5 202.121872 1815107.625 216.149368 952259.8125 216.441803 595616.0 218.164963 2459756.75 219.148895 9264224.0 220.132904 226914208.0 220.177261 1593372.875 233.175797 9602373.0 235.191345 4294944.5 245.128662 926906.3125 261.170532 15585018.0 262.15451 11404439.0 265.48111 571087.3125 279.117371 2116215.75 279.181122 327223712.0 279.231659 1832402.625 279.244476 2517166.75 279.262695 777027.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016354657 PEPMASS=301.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N4O2/c15-14(16)18-9-4-7-12(13(19)20)17-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,19,20)(H4,15,16,18) INCHIAUX=IEQLFPWUBLPVGJ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354657 SCANS=11630 51.911041 23798.191406 64.973267 20112.568359 76.263718 27827.380859 82.038277 26709.794922 92.047348 48211.707031 92.552917 61160.941406 110.608307 23404.330078 110.640228 26484.408203 135.053238 33213.011719 138.052368 386239.28125 148.426804 26518.097656 152.079239 129729.078125 158.614441 25953.958984 162.063583 4726946.0 163.04718 76619.171875 180.074097 3448248.75 196.109131 144412.53125 197.910309 25237.058594 214.119904 469475.53125 223.119644 129283.953125 224.103851 123296.664062 241.080353 87002.25 241.130753 13177299.0 242.114731 5437704.0 255.157761 66793.46875 259.142242 152370.03125 266.126068 35916.824219 267.108612 34728.222656 283.086975 89737.140625 283.152435 12433686.0 283.216614 77182.789062 284.136871 668367.375 301.162903 8333802.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354658 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)8-10(12(16)17)14-7-6-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=OXIPOKBNDPJJKF-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354658 SCANS=11631 51.629372 9843.505859 56.50211 11024.948242 59.324619 10030.398438 60.045238 76205.992188 77.039581 20869.988281 79.055031 18336.085938 87.055817 29475.847656 91.055038 23485.863281 92.551628 37756.722656 95.500061 11395.958008 103.054176 18545.554688 105.07019 3952402.0 106.073463 19078.666016 132.060287 32736.701172 132.080734 5172674.0 134.096115 35341.0 148.111511 24193.609375 153.964508 13935.021484 174.091141 146236.96875 178.053619 37694.730469 178.061203 22267.763672 178.086029 4863244.0 178.118301 26642.494141 191.117691 1485126.75 191.162476 49121.902344 192.101151 59964.714844 194.104675 13901.921875 220.096268 180597.65625 237.073654 25792.804688 237.123001 4089161.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354659 PEPMASS=259.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H16N2O3/c13-11(15)8-10(12(16)17)14-7-6-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H2,13,15)(H,16,17) INCHIAUX=OXIPOKBNDPJJKF-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354659 SCANS=11632 58.133652 23579.046875 62.444851 23318.228516 63.877151 22859.625 86.01519 41813.453125 92.550591 76842.664062 110.02137 111344.765625 111.052689 33482.65625 120.989899 204659.171875 138.016022 3131336.0 138.024704 38122.078125 144.077744 73104.101562 156.078217 1584493.75 156.097244 33794.0 170.093735 1749413.875 174.088852 375401.09375 200.029175 32172.087891 200.067947 7193254.5 214.08342 96438.320312 215.115295 308960.0 224.068253 116698.203125 241.095398 49079.425781 242.077332 132461.46875 259.046967 92589.015625 259.10495 15362095.0 259.148651 94721.375 259.161743 98241.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016354660 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-6-11(13(17)18)14-9-8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18) INCHIAUX=JPQGNULMAISMDA-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1188 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354660 SCANS=11633 54.28159 71933.5 61.943378 68014.445312 62.669258 75192.859375 66.382599 64827.058594 79.05497 93232.507812 79.234299 65338.765625 80.356407 82942.625 84.045158 126395.132812 85.028778 100639.703125 90.977081 128045.53125 92.549767 145617.40625 92.554497 89543.34375 96.134941 71887.4375 102.055862 83608.4375 105.070221 12754663.0 106.073486 1841782.875 106.0802 133189.046875 111.704811 83303.789062 122.096901 112815.023438 128.414398 72734.875 130.04985 1270296.375 130.879822 77878.835938 131.034073 91034.898438 131.053375 719386.125 188.10672 677089.5 189.10994 930110.875 206.11763 3480370.25 206.136673 525124.375 221.23465 74181.851562 234.112427 898931.5 235.115555 3755517.5 252.068008 140970.734375 252.122971 9571874.0 252.143051 1755209.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354661 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-6-11(13(17)18)14-9-8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18) INCHIAUX=JPQGNULMAISMDA-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354661 SCANS=11634 71.978752 14774.337891 71.982788 346504.59375 84.846748 8114.572754 85.019081 156877.5 85.309723 7390.04541 86.010033 12583.53418 86.015404 393842.3125 90.976967 33683.15625 92.550102 23838.279297 92.58654 8433.615234 104.992371 20573.123047 124.037216 53478.132812 125.040047 27182.220703 143.024017 20742.384766 144.020279 30818.761719 144.077911 8453.853516 152.031677 32149.980469 153.035568 18902.46875 197.393539 6928.382324 201.999207 10160.124023 202.994034 13657.865234 212.123566 37263.621094 228.099442 23405.052734 228.149185 21651.691406 229.102646 9041.375 230.134369 9323.703125 248.092758 7867.21582 255.110992 9084.763672 256.093445 1071887.25 256.113892 996256.875 257.097351 414930.28125 257.125244 13157.298828 274.103394 571145.0625 274.124359 685748.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354662 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-12(16)7-6-11(13(17)18)15-9-8-10-4-2-1-3-5-10/h1-5,11,15H,6-9H2,(H2,14,16)(H,17,18) INCHIAUX=UGWBCWZQGXNGRL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354662 SCANS=11635 56.234741 2582.077637 60.04512 8151.623047 62.78339 2800.352295 76.377373 2368.807861 76.628036 2610.311035 77.039642 2948.65625 79.055008 3877.958008 92.549652 12662.415039 102.055206 3403.46167 105.070168 790587.5625 106.072853 3283.674316 127.297867 2811.744873 129.97644 2636.362305 130.049728 38872.34375 130.064941 3821.113525 132.080704 1182573.75 146.09613 4462.401855 148.111633 5947.722168 154.234268 2625.630371 174.091568 20434.697266 188.106323 28986.048828 191.099777 6334.935547 191.117661 220261.421875 191.135818 4860.224121 192.101593 1732091.625 192.137619 14581.647461 205.132828 12527.765625 206.117294 11334.996094 234.112137 92893.25 251.13855 1069746.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354663 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-12(16)7-6-11(13(17)18)15-9-8-10-4-2-1-3-5-10/h1-5,11,15H,6-9H2,(H2,14,16)(H,17,18) INCHIAUX=UGWBCWZQGXNGRL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:616 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354663 SCANS=11636 59.831921 1854.47168 63.840038 2198.522949 63.95726 1902.407715 69.816399 2272.164062 77.03965 2731.930176 79.055054 3080.475098 84.045212 10586.724609 84.887718 2075.340576 85.028923 8995.348633 92.551033 3377.212646 94.470551 2151.038574 101.418587 1927.686523 102.055481 12380.682617 105.055672 3592.844971 105.070221 669029.375 106.073517 5446.032227 122.096497 10013.145508 130.049881 401558.59375 130.086609 2473.170898 132.080475 2480.53833 136.073669 2428.011963 142.051163 2120.04541 146.096008 5118.307129 160.111633 6866.209473 179.278259 2150.044922 188.106812 277042.15625 192.101273 4310.992676 205.133179 142334.28125 205.177139 21820.205078 234.112183 824801.875 234.149979 8406.915039 234.161133 7056.997559 251.138702 556645.25 251.182205 29330.853516 END IONS BEGIN IONS TITLE=CCMSLIB00016354664 PEPMASS=251.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-12(16)7-6-11(13(17)18)15-9-8-10-4-2-1-3-5-10/h1-5,11,15H,6-9H2,(H2,14,16)(H,17,18) INCHIAUX=UGWBCWZQGXNGRL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354664 SCANS=11637 55.307949 170142.453125 58.527248 465924.78125 58.92622 179182.984375 61.48143 195050.953125 71.198288 217072.578125 72.26725 176313.640625 77.039482 497990.1875 79.054893 977729.0 80.516693 209803.140625 84.044937 3103626.0 85.028954 2551316.75 92.551918 641111.875 95.013634 327271.96875 95.049767 366456.03125 102.055367 3386653.25 103.054893 727246.75 105.05558 1240124.375 105.070213 188137952.0 105.081551 810274.0625 105.084938 1201771.125 105.089272 441410.03125 105.101967 295215.53125 112.039436 538130.25 122.096413 1959309.375 130.029953 555706.25 130.049866 105428672.0 130.093521 236196.96875 135.513168 217971.53125 142.049881 734564.0 146.096283 667580.1875 156.065353 497279.25 160.111786 2283142.75 162.506729 234378.34375 188.106796 70383096.0 188.14209 515296.1875 192.101639 1311106.875 205.133347 36762580.0 206.117554 447983.46875 216.10199 260350.15625 234.049316 420870.53125 234.063492 1353213.125 234.073349 1134912.25 234.112167 187286624.0 234.15123 1032683.9375 234.160889 1392537.0 251.138626 108479048.0 251.192459 819297.5625 251.419449 225072.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354665 PEPMASS=273.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H18N2O3/c14-12(16)7-6-11(13(17)18)15-9-8-10-4-2-1-3-5-10/h1-5,11,15H,6-9H2,(H2,14,16)(H,17,18) INCHIAUX=UGWBCWZQGXNGRL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1190 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354665 SCANS=11638 65.971443 31095.712891 71.982803 66302.984375 85.019119 49156.871094 92.551781 111784.03125 124.036972 921845.625 125.068611 64001.886719 152.031631 570221.5 191.610809 31255.306641 211.12027 410349.28125 227.11618 58531.175781 228.099426 165364.28125 229.130951 95392.40625 245.565384 35822.824219 255.110001 14361190.0 256.093994 4919546.5 273.120514 10048866.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354666 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCCc1ccccc1 INCHI=InChI=1S/C10H13NO2/c12-10(13)8-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13) INCHIAUX=UHNMIDKSDRGICN-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:582 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354666 SCANS=11639 51.02404 3112.182373 61.078522 1749.778687 73.666298 1587.14917 77.03894 2518.21167 78.845039 1782.980347 79.05497 6165.288086 88.039726 3248.771973 92.552551 7809.199219 95.049606 2701.234375 103.054626 10191.911133 105.05558 10528.37207 105.070183 1758131.75 105.081596 7289.996094 105.084938 11318.826172 108.097214 3733.735107 134.0858 4149.767578 134.096298 139095.09375 134.106903 4253.255859 135.027466 2761.025879 135.563705 2081.038574 143.829239 1932.311646 146.096222 14227.569336 153.154587 8757.864258 180.101593 282119.03125 180.136246 5818.442383 180.151062 3762.290771 180.165558 4896.481934 195.108978 2062.16748 END IONS BEGIN IONS TITLE=CCMSLIB00016354667 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNCCc1ccccc1 INCHI=InChI=1S/C10H13NO2/c12-10(13)8-11-7-6-9-4-2-1-3-5-9/h1-5,11H,6-8H2,(H,12,13) INCHIAUX=UHNMIDKSDRGICN-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354667 SCANS=11640 50.765709 91005.492188 51.02396 194187.984375 52.38456 103328.492188 57.54739 114261.554688 77.039291 381553.84375 79.054848 755923.875 88.039978 367082.9375 91.054802 613982.25 92.551422 443238.8125 95.049248 258691.65625 103.054848 862585.8125 103.627197 128988.226562 104.548737 192956.84375 105.051483 382386.25 105.055603 1236157.5 105.070229 186838384.0 105.081543 721354.3125 105.085052 1280901.0 105.101822 184117.828125 117.070198 274314.15625 134.096375 12559901.0 138.137741 142071.140625 146.096893 713023.375 180.101669 28392532.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354668 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c1-11(2)14(15(19)20)17-13(18)10-16-9-8-12-6-4-3-5-7-12/h3-7,11,14,16H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=KZULFCLLUOOUBI-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354668 SCANS=11641 51.355251 8692.076172 54.404171 8371.208984 57.360699 7701.421875 72.081459 35019.710938 72.097549 9359.741211 91.054604 16926.84375 92.548447 15530.325195 92.554413 23502.421875 103.054817 17045.583984 105.070251 2033713.5 117.070137 86084.25 118.086502 84967.648438 122.096848 16151.516602 128.082047 50704.921875 129.102234 48016.570312 130.065033 68297.757812 132.044357 17504.988281 134.075485 48749.238281 134.079559 42778.945312 134.09642 6974449.5 134.117523 45023.742188 134.123672 17510.849609 144.081131 11196.938477 148.112167 21634.744141 149.620956 9028.693359 157.075836 17736.076172 157.097748 10831.186523 158.060043 119550.703125 167.432922 10294.134766 169.076263 39719.671875 170.084213 30543.587891 180.101364 12793.003906 186.09082 14363.139648 198.957214 9854.950195 220.133469 22440.3125 221.137146 16824.175781 233.164856 168318.796875 244.11116 16703.890625 261.138397 703725.3125 279.170532 2747464.25 285.733582 10129.487305 293.936707 10283.74707 302.735504 9894.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016354669 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c1-11(2)14(15(19)20)17-13(18)10-16-9-8-12-6-4-3-5-7-12/h3-7,11,14,16H,8-10H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=KZULFCLLUOOUBI-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354669 SCANS=11642 51.164989 4925.083008 57.396622 5246.880371 57.517921 4869.859375 58.844139 5907.563477 59.061218 20578.046875 63.75676 5358.315918 66.399429 6013.191895 66.820129 5493.552734 69.791344 7958.581055 72.081543 37578.042969 77.039543 13169.369141 77.975349 5457.862305 78.507309 6869.160156 79.054787 10996.842773 91.054947 14056.842773 92.551598 28486.705078 103.05481 9800.233398 105.070229 1782669.375 108.083321 6845.694336 117.070137 86712.296875 118.08638 81923.3125 128.081604 10883.043945 129.102402 37847.269531 134.069122 17768.205078 134.075394 43547.921875 134.079529 42397.628906 134.096405 6517569.0 134.113388 31073.447266 134.117722 48627.601562 134.129456 9615.891602 134.141785 8789.567383 146.096924 12334.310547 148.112473 7464.804688 157.096512 10753.697266 158.05957 13178.84668 158.117966 12235.464844 162.128616 7929.168945 174.127701 11980.650391 175.10611 8126.118652 175.130829 15224.080078 176.143097 7989.00293 180.100861 8211.4375 220.132874 97881.78125 221.136276 100208.453125 233.164505 178849.875 234.149017 15330.649414 261.138336 67560.125 279.169922 2642184.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354670 PEPMASS=260.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCc1ccccc1 INCHI=InChI=1S/C14H17N3O2/c18-14(19)13(8-12-9-15-10-17-12)16-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,16H,6-8H2,(H,15,17)(H,18,19) INCHIAUX=GXCDUKBGWQUQRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354670 SCANS=11643 53.53273 95589.476562 56.633469 43497.863281 59.224789 50206.820312 65.033539 76122.3125 79.055519 72136.109375 81.045624 62520.765625 82.053368 129787.429688 83.060966 3938629.25 90.767021 49262.160156 92.553787 190242.140625 95.060783 1456109.25 96.463242 49680.972656 103.054413 49521.027344 105.064339 79054.414062 105.070168 4768951.5 109.063583 109883.632812 110.071457 463977.78125 111.055618 67514.289062 120.080978 152301.390625 122.096489 123675.078125 124.087334 102368.328125 132.08075 4162043.75 134.096359 1531677.5 138.052109 112356.960938 181.293411 55235.988281 197.10704 452481.125 214.091263 277573.34375 214.133575 40830356.0 214.166321 164688.4375 214.17659 280279.125 216.149246 2412135.25 242.12912 202442.875 243.117905 111123.960938 260.092957 324624.90625 260.139008 25007764.0 260.195618 147514.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016354671 PEPMASS=260.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCc1ccccc1 INCHI=InChI=1S/C14H17N3O2/c18-14(19)13(8-12-9-15-10-17-12)16-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,16H,6-8H2,(H,15,17)(H,18,19) INCHIAUX=GXCDUKBGWQUQRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354671 SCANS=11644 53.532749 76849.15625 56.926891 49328.234375 64.023666 40013.046875 65.03347 68349.03125 65.717049 48455.308594 74.578346 50594.175781 82.053162 115017.960938 83.060951 4015015.5 92.552528 206157.625 95.060799 1475817.625 100.765556 50313.0625 103.054733 65937.0 105.064377 91347.96875 105.070168 4651948.5 109.063606 54197.050781 110.071701 412509.125 111.055672 53806.570312 111.934387 52837.121094 120.080681 171533.046875 122.071831 64597.070312 122.096458 120788.96875 124.087044 112235.101562 132.080704 4037762.75 134.096329 1494268.125 134.106842 59351.464844 138.999649 88889.75 139.05043 80048.328125 154.414566 52836.933594 156.772995 69076.976562 178.086304 117937.9375 185.106476 95057.835938 197.106995 511895.0625 203.99585 58303.335938 214.078888 99236.96875 214.091446 292560.40625 214.133575 40106936.0 214.167587 190501.046875 214.176514 255348.09375 216.149185 2531306.75 224.118744 61646.9375 242.128525 253075.421875 260.082001 241656.484375 260.092224 421492.84375 260.138947 24209420.0 260.195496 137402.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016354672 PEPMASS=260.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCc1ccccc1 INCHI=InChI=1S/C14H17N3O2/c18-14(19)13(8-12-9-15-10-17-12)16-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,16H,6-8H2,(H,15,17)(H,18,19) INCHIAUX=GXCDUKBGWQUQRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354672 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354672 SCANS=11645 55.56448 1982.591431 59.208321 1842.046631 59.643509 2132.404053 62.98251 4977.148438 65.033859 2267.149902 65.982841 1919.698975 75.728172 2228.318115 77.039581 2294.300293 81.045563 2672.338135 82.053452 3393.176025 83.060997 126148.15625 83.065086 1516.786987 89.042526 2331.875 91.054909 5938.634277 92.498711 2290.003174 92.55014 3749.564453 95.060951 53951.476562 105.070236 157351.1875 110.071327 12752.842773 111.055801 2762.122314 114.102798 5325.267578 115.096573 2237.209961 120.080933 5901.04834 121.584053 2437.719727 122.071671 4605.040527 122.096657 3578.714111 124.087097 3152.097412 125.044647 2825.851074 130.086517 2578.407227 132.070557 5278.114746 132.080765 142285.6875 134.096237 47854.25 138.052368 3787.220947 144.08078 2968.676758 155.458038 2532.9375 159.036835 2705.538818 159.050415 84560.804688 177.060867 40870.367188 178.085938 2803.273438 179.091263 11670.203125 179.10582 2582.63208 180.075211 2154.856934 190.382614 2465.39209 191.041 5434.131348 191.077042 5269.725586 192.043945 27270.068359 192.080353 25654.78125 197.102661 23556.679688 202.05632 7115.260742 213.984894 5883.818848 214.006058 165230.65625 214.027908 2919.74292 214.091568 8783.949219 214.133682 1286933.25 216.131897 1528.262329 216.149338 82735.3125 216.170258 4624.903809 216.27916 2387.065674 219.082657 362153.15625 221.097473 2237.55835 242.129181 6508.533691 242.162201 2632.260498 260.000336 3281.204834 260.092865 11067.34668 260.117767 13851.285156 260.139099 794156.3125 260.2005 6425.714355 260.209808 6670.43457 260.23822 8734.088867 END IONS BEGIN IONS TITLE=CCMSLIB00016354673 PEPMASS=282.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCc1ccccc1 INCHI=InChI=1S/C14H17N3O2/c18-14(19)13(8-12-9-15-10-17-12)16-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,16H,6-8H2,(H,15,17)(H,18,19) INCHIAUX=GXCDUKBGWQUQRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354673 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354673 SCANS=11646 52.812561 9260.498047 53.220711 9197.539062 60.0564 10564.987305 62.982391 51111.957031 62.98521 11134.779297 70.080803 8854.631836 70.528923 24723.001953 92.551422 23168.087891 93.901962 13719.844727 105.070267 59600.527344 106.073608 12336.820312 111.234619 11946.00293 112.086983 11347.666992 117.042511 208108.265625 132.053146 243486.09375 133.037201 592990.25 133.060699 165218.109375 134.068756 779518.375 134.079163 27221.355469 144.078232 50446.601562 150.476578 11799.987305 156.078033 129200.835938 160.98201 61565.496094 161.032104 56047.011719 174.089188 30069.488281 175.130997 16627.765625 200.067947 373495.5 208.114563 13210.675781 219.072433 28563.548828 222.027908 21608.537109 222.049774 765496.0625 222.072281 14143.033203 222.139496 14315.237305 223.141113 37067.660156 236.115417 231367.40625 238.131378 57696.542969 264.110352 384455.65625 279.848236 12444.487305 282.022217 16759.921875 282.070435 445695.1875 282.120789 11116940.0 282.173187 59273.945312 282.187103 160946.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354674 PEPMASS=282.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NCCc1ccccc1 INCHI=InChI=1S/C14H17N3O2/c18-14(19)13(8-12-9-15-10-17-12)16-7-6-11-4-2-1-3-5-11/h1-5,9-10,13,16H,6-8H2,(H,15,17)(H,18,19) INCHIAUX=GXCDUKBGWQUQRI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354674 SCANS=11647 53.512001 23305.652344 70.528732 76430.46875 77.908188 26743.619141 84.025887 25862.660156 92.552193 35876.753906 105.042397 55503.578125 110.07148 33507.195312 117.042526 670192.625 132.053085 764734.75 133.037201 2226387.25 133.060852 617325.1875 134.068787 2669905.0 134.083694 45188.433594 144.078186 162640.453125 149.032013 35466.914062 156.078247 464003.5 161.032227 164655.046875 174.088745 95202.734375 200.049057 35166.757812 200.068008 1352774.375 201.075867 57781.585938 214.131973 35686.234375 222.049454 126957.476562 236.091568 31533.261719 236.115402 690044.875 236.135117 17637.882812 238.131851 201584.765625 264.110443 1386648.875 264.138947 33863.136719 282.055786 212336.734375 282.070435 206229.546875 282.12088 37089636.0 282.184967 229542.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016354675 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-3-11(2)13(14(16)17)15-10-9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3,(H,16,17)/t11-,13-/m0/s1 INCHIAUX=WBXGEVSBWFUSSI-AAEUAGOBSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354675 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354675 SCANS=11648 59.040329 262064.625 63.95203 122112.523438 69.070633 165944.75 70.298286 117782.6875 77.039703 229093.796875 78.129028 124448.3125 78.941353 145249.140625 79.055008 575344.4375 86.097031 2083024.0 92.549667 269365.3125 92.554466 224319.03125 95.049698 191744.109375 98.096069 178496.296875 102.750633 157446.234375 103.054863 523482.28125 105.05542 654209.0625 105.070213 95645968.0 105.089157 287226.46875 116.107033 167724.671875 134.096359 256416.21875 144.101852 468783.59375 146.096558 158252.21875 190.113144 281063.59375 190.123306 1005655.5625 190.158813 128090776.0 190.1875 562602.625 190.194687 868812.1875 208.115051 424123.9375 236.115768 1780602.25 236.164139 89987032.0 236.213348 608082.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354676 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-3-11(2)13(14(16)17)15-10-9-12-7-5-4-6-8-12/h4-8,11,13,15H,3,9-10H2,1-2H3,(H,16,17)/t11-,13-/m0/s1 INCHIAUX=WBXGEVSBWFUSSI-AAEUAGOBSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354676 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354676 SCANS=11649 51.023891 612785.1875 55.092999 477712.71875 59.040272 780570.0625 67.853569 415269.90625 68.522713 377606.0 69.474388 384268.28125 70.066483 422857.21875 77.039581 617586.375 79.055107 1856226.875 86.097008 6017427.5 92.549103 1042663.4375 92.554573 912131.3125 93.560516 467696.96875 95.049553 939859.25 103.048943 528895.6875 103.05497 1911740.625 105.051659 744769.125 105.055763 1703780.25 105.070213 303619328.0 105.081573 1259520.5 105.084999 1973221.125 119.918633 460475.03125 122.095932 618463.125 134.09613 661054.875 144.101227 1180592.625 168.41333 497238.28125 190.11319 975586.5625 190.123489 2955316.0 190.158844 423701952.0 190.187469 1520364.875 190.194839 3233224.25 190.215073 722811.9375 236.114761 2203108.75 236.124847 1777220.25 236.164185 305999328.0 236.21344 2138403.0 236.227554 810368.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354677 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-10-5-4-8-13(14(17)18)16-11-9-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=VFUGHPPJCDWOOU-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354677 SCANS=11650 58.536331 172331.375 62.792919 121043.898438 64.133713 97135.992188 66.662987 113250.648438 76.426643 103494.3125 79.055412 189354.296875 80.588943 99494.710938 84.08136 25900512.0 86.097 319771.09375 92.548813 123058.4375 92.553848 247666.59375 94.065788 110456.234375 95.049667 297959.875 96.081009 117800.710938 103.055153 237175.9375 105.070198 29091514.0 112.076103 1033773.3125 114.091003 111002.828125 117.42382 105295.359375 122.096588 1239080.25 130.086243 12013787.0 142.086014 883026.6875 177.872498 112507.109375 186.130417 122813.804688 188.143188 27197638.0 190.159256 179841.40625 205.169693 1174926.875 206.153381 823899.25 215.154037 435250.21875 230.664383 120608.257812 233.146469 155323.765625 233.164413 7061611.5 233.188309 214609.875 234.100754 352702.75 234.110489 602968.8125 234.14856 68107944.0 251.12114 315965.53125 251.175034 54588700.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354678 PEPMASS=273.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-10-5-4-8-13(14(17)18)16-11-9-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=VFUGHPPJCDWOOU-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354678 SCANS=11651 50.32476 26606.712891 62.780941 30408.632812 65.543839 33148.058594 68.287949 65958.148438 68.549744 32972.558594 83.934219 41527.070312 91.336212 31963.667969 91.897903 35120.65625 92.55304 112200.054688 99.838737 33644.191406 132.769989 37812.675781 134.057037 45543.824219 144.078033 167690.234375 152.068024 1748886.625 152.080475 63528.882812 210.125 56561.8125 227.152069 193768.8125 237.136597 46472.773438 255.109268 66348.78125 255.146362 493603.3125 256.130249 740484.3125 273.078003 77418.320312 273.09491 221129.796875 273.107819 189611.65625 273.15686 34225184.0 273.206329 188452.78125 273.218201 259581.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016354679 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-13(14(17)18)8-4-5-10-16-11-9-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=KGRITKYVXBOZDV-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1315 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354679 SCANS=11652 58.536331 172331.375 62.792919 121043.898438 64.133713 97135.992188 66.662987 113250.648438 76.426643 103494.3125 79.055412 189354.296875 80.588943 99494.710938 84.08136 25900512.0 86.097 319771.09375 92.548813 123058.4375 92.553848 247666.59375 94.065788 110456.234375 95.049667 297959.875 96.081009 117800.710938 103.055153 237175.9375 105.070198 29091514.0 112.076103 1033773.3125 114.091003 111002.828125 117.42382 105295.359375 122.096588 1239080.25 130.086243 12013787.0 142.086014 883026.6875 177.872498 112507.109375 186.130417 122813.804688 188.143188 27197638.0 190.159256 179841.40625 205.169693 1174926.875 206.153381 823899.25 215.154037 435250.21875 230.664383 120608.257812 233.146469 155323.765625 233.164413 7061611.5 233.188309 214609.875 234.100754 352702.75 234.110489 602968.8125 234.14856 68107944.0 251.12114 315965.53125 251.175034 54588700.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354680 PEPMASS=273.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H22N2O2/c15-13(14(17)18)8-4-5-10-16-11-9-12-6-2-1-3-7-12/h1-3,6-7,13,16H,4-5,8-11,15H2,(H,17,18) INCHIAUX=KGRITKYVXBOZDV-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354680 SCANS=11653 50.32476 26606.712891 62.780941 30408.632812 65.543839 33148.058594 68.287949 65958.148438 68.549744 32972.558594 83.934219 41527.070312 91.336212 31963.667969 91.897903 35120.65625 92.55304 112200.054688 99.838737 33644.191406 132.769989 37812.675781 134.057037 45543.824219 144.078033 167690.234375 152.068024 1748886.625 152.080475 63528.882812 210.125 56561.8125 227.152069 193768.8125 237.136597 46472.773438 255.109268 66348.78125 255.146362 493603.3125 256.130249 740484.3125 273.078003 77418.320312 273.09491 221129.796875 273.107819 189611.65625 273.15686 34225184.0 273.206329 188452.78125 273.218201 259581.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016354681 PEPMASS=254.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2S/c1-17-10-8-12(13(15)16)14-9-7-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,15,16)/t12-/m0/s1 INCHIAUX=LUWYAHBIWQOPOT-LBPRGKRZSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354681 SCANS=11654 50.963219 31682.761719 52.746792 33838.582031 54.10199 40970.53125 56.05035 64971.683594 60.581131 39128.890625 61.011669 140433.984375 62.5863 38206.589844 63.529129 52697.261719 67.955429 37538.203125 69.625572 38015.488281 74.060753 42399.9375 76.169907 41900.027344 77.03965 73944.5 79.054787 114656.351562 85.028976 62107.5 87.026802 354532.75 88.040123 105549.148438 89.244652 36916.605469 92.55368 97721.8125 95.049767 69647.25 96.799454 42489.039062 102.055298 704056.0625 103.054749 154970.234375 104.052818 228006.765625 105.03756 96947.5 105.055733 107842.46875 105.070198 19802512.0 112.060364 41764.957031 122.096573 56890.769531 132.08075 85467.203125 133.031708 8561413.0 143.084778 86630.171875 145.619736 50340.390625 146.09584 63971.363281 160.111847 4890324.0 162.057739 111473.5 194.09967 2523270.5 204.084106 217833.1875 206.09903 85335.4375 206.117493 1161329.875 208.115173 10004281.0 250.189011 43740.710938 254.065201 153470.421875 254.120468 21562686.0 254.176834 142125.640625 254.190903 162312.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016354682 PEPMASS=254.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2S/c1-17-10-8-12(13(15)16)14-9-7-11-5-3-2-4-6-11/h2-6,12,14H,7-10H2,1H3,(H,15,16)/t12-/m0/s1 INCHIAUX=LUWYAHBIWQOPOT-LBPRGKRZSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1068 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354682 SCANS=11655 51.94973 47131.746094 56.050411 156434.671875 61.011452 477432.96875 63.529221 85867.15625 64.556549 42331.738281 67.282387 55742.316406 74.060692 89354.273438 77.039284 97506.585938 78.949883 49003.613281 79.054947 192267.953125 85.028862 129994.132812 86.265892 55307.390625 86.374123 48638.003906 87.026779 743143.75 88.039879 91348.710938 92.548866 138245.6875 92.55484 87674.71875 95.049797 100712.984375 102.055344 1680812.125 103.054718 252355.625 104.053284 474784.5625 105.000763 91374.15625 105.03717 227427.53125 105.05574 218231.6875 105.070221 34110232.0 105.081573 172689.234375 105.084793 210046.671875 109.699692 56533.050781 122.096031 77031.375 133.010895 80074.320312 133.031738 18084990.0 134.096298 99709.382812 140.134109 50019.15625 143.08522 118296.414062 146.096313 76610.929688 160.111893 10056831.0 162.058075 117547.695312 206.102631 40533.109375 206.117416 2211288.0 206.137024 117374.726562 208.074432 139734.96875 208.115204 21361938.0 237.093521 114154.382812 238.737793 58242.859375 254.065186 244972.015625 254.076385 183536.0 254.120529 37320860.0 254.164688 202783.953125 254.175476 281124.09375 272.989532 64178.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016354683 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-9-4-7-12(13(16)17)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10,14H2,(H,16,17) INCHIAUX=ZCUSTHUNGDTRKZ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354683 SCANS=11656 52.725151 37789.558594 55.032688 46790.382812 59.185299 39276.832031 61.02544 35120.230469 70.065872 3209396.25 70.068962 42878.070312 74.779938 39270.863281 77.039459 55797.0625 79.055481 56643.617188 92.554314 97045.796875 103.054939 45401.40625 105.070213 7869862.5 116.070824 3685413.0 116.082878 59679.125 122.096603 1173482.375 128.070755 314827.9375 132.080704 54479.847656 159.459534 48113.726562 174.116226 201653.984375 174.127548 9476528.0 178.086777 50149.921875 191.15564 94910.867188 201.138107 100884.453125 219.148926 7987384.0 220.088608 165594.578125 220.098831 101071.984375 220.132935 23477312.0 237.159378 5568178.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354684 PEPMASS=259.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-9-4-7-12(13(16)17)15-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10,14H2,(H,16,17) INCHIAUX=ZCUSTHUNGDTRKZ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354684 SCANS=11657 54.894218 19654.539062 55.812119 17914.765625 57.890469 15969.111328 59.246849 14864.661133 92.552551 63833.6875 114.127922 34820.050781 134.921463 20666.28125 138.052429 3301493.0 144.078568 59346.261719 156.856262 18942.582031 172.24971 20944.103516 189.648651 19946.734375 196.1091 43154.171875 200.068024 34819.410156 213.136475 29481.947266 214.119644 175845.8125 222.914398 19952.628906 241.106186 45827.800781 241.130829 1025765.25 242.114731 2742703.75 254.263733 20312.3125 259.084717 50810.277344 259.097046 56950.945312 259.141357 8298840.5 259.1987 79261.945312 273.412445 22810.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016354685 PEPMASS=237.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-12(13(16)17)7-4-9-15-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10,14H2,(H,16,17) INCHIAUX=JVTPMBARPQTBTI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354685 SCANS=11658 52.725151 37789.558594 55.032688 46790.382812 59.185299 39276.832031 61.02544 35120.230469 70.065872 3209396.25 70.068962 42878.070312 74.779938 39270.863281 77.039459 55797.0625 79.055481 56643.617188 92.554314 97045.796875 103.054939 45401.40625 105.070213 7869862.5 116.070824 3685413.0 116.082878 59679.125 122.096603 1173482.375 128.070755 314827.9375 132.080704 54479.847656 159.459534 48113.726562 174.116226 201653.984375 174.127548 9476528.0 178.086777 50149.921875 191.15564 94910.867188 201.138107 100884.453125 219.148926 7987384.0 220.088608 165594.578125 220.098831 101071.984375 220.132935 23477312.0 237.159378 5568178.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354686 PEPMASS=259.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O2/c14-12(13(16)17)7-4-9-15-10-8-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10,14H2,(H,16,17) INCHIAUX=JVTPMBARPQTBTI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354686 SCANS=11659 54.894218 19654.539062 55.812119 17914.765625 57.890469 15969.111328 59.246849 14864.661133 92.552551 63833.6875 114.127922 34820.050781 134.921463 20666.28125 138.052429 3301493.0 144.078568 59346.261719 156.856262 18942.582031 172.24971 20944.103516 189.648651 19946.734375 196.1091 43154.171875 200.068024 34819.410156 213.136475 29481.947266 214.119644 175845.8125 222.914398 19952.628906 241.106186 45827.800781 241.130829 1025765.25 242.114731 2742703.75 254.263733 20312.3125 259.084717 50810.277344 259.097046 56950.945312 259.141357 8298840.5 259.1987 79261.945312 273.412445 22810.294922 END IONS BEGIN IONS TITLE=CCMSLIB00016354687 PEPMASS=270.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO2/c19-17(20)16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10,16,18H,11-13H2,(H,19,20) INCHIAUX=LMKMELNCNQJSID-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354687 SCANS=11660 51.024071 343348.21875 56.035 358888.59375 56.49744 164591.015625 58.46664 180156.703125 61.830421 169148.859375 64.722054 176509.53125 65.091797 179032.40625 66.330948 173867.09375 66.334717 195338.734375 67.53611 327168.84375 69.257507 180136.453125 72.84005 195133.28125 77.03978 611496.875 79.054901 1328369.875 91.054939 484000.96875 92.550392 1057267.0 95.049553 506398.5 103.054581 2317030.5 103.430077 239149.65625 105.055717 959708.8125 105.070213 171312816.0 105.081558 868439.3125 105.0849 1140639.25 106.849449 230840.0 107.049767 374966.09375 112.77562 216962.8125 112.850693 204396.875 120.080917 6634070.0 122.096626 699963.0625 131.049362 2133874.0 132.080811 2674939.5 134.095917 475607.59375 146.096298 394704.34375 149.059174 735202.0625 178.08609 1975946.625 207.116425 713989.6875 222.522888 235885.625 222.542175 249213.25 224.097382 748976.375 224.10759 603379.75 224.143036 134352464.0 224.189041 873620.875 225.781799 242222.6875 234.128098 237809.984375 252.136551 247732.046875 268.034088 297577.34375 270.148407 154260864.0 270.209656 1174462.875 272.319 267639.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016354688 PEPMASS=270.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO2/c19-17(20)16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10,16,18H,11-13H2,(H,19,20) INCHIAUX=LMKMELNCNQJSID-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1008 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354688 SCANS=11661 54.35828 429911.375 58.52047 419038.25 67.536217 717478.0 77.039703 893812.5 79.054787 2212163.0 88.74279 552806.6875 90.447357 505450.3125 91.055038 1051188.875 92.548981 1358731.375 92.554947 898815.875 93.332382 531944.4375 95.049637 1087761.625 103.054543 4970286.0 105.055489 2318456.75 105.070229 366573952.0 105.081573 1949266.5 105.0849 2077710.375 107.049538 1281253.75 112.989433 519678.53125 120.080902 11678704.0 122.09655 1489597.25 129.069427 850117.0625 131.049042 4753798.5 132.080841 5677510.5 134.096542 845596.125 146.095749 837573.3125 149.059326 956947.0 178.085709 3174573.75 207.116394 1765228.125 224.143066 280458240.0 224.188263 1469227.75 229.800339 681818.4375 255.788849 589219.625 270.148438 299204544.0 270.208191 1691314.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354689 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CCc1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)12-7-4-9-14(12)10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16) INCHIAUX=YUXNBRQJYQYUSR-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354689 SCANS=11662 51.117081 187102.796875 51.73473 201014.96875 53.809429 212017.9375 54.426922 225207.671875 55.032379 775020.625 70.065697 1349476.0 71.079514 230702.375 77.039848 784000.3125 79.055038 876421.625 92.549583 690774.75 93.84127 239237.546875 96.205673 273958.84375 100.07592 433007.09375 103.054993 873114.5 105.04361 255601.578125 105.05571 992222.0625 105.070213 124023584.0 107.080933 268074.75 114.851768 281366.4375 116.071167 463516.40625 128.070587 6842739.0 174.096222 1513856.0 174.103882 1042021.6875 174.127563 187976928.0 174.158691 1192412.625 220.075684 822808.4375 220.088165 2729172.25 220.098587 1816616.875 220.132919 344357920.0 220.16864 1856281.0 220.177475 2193408.0 220.190033 795370.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354690 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CCc1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)12-7-4-9-14(12)10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16) INCHIAUX=YUXNBRQJYQYUSR-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354690 SCANS=11663 52.491249 569103.625 54.347031 562006.4375 57.826511 537383.8125 61.201191 628646.875 61.447128 632254.0 61.86729 514494.46875 62.275242 525501.5 63.373268 548410.25 70.066002 2212121.0 77.039284 618972.4375 78.279091 549797.5 79.05513 1260631.5 92.553093 3614695.0 103.054733 1219108.25 105.070236 147219920.0 116.070702 1304003.875 128.070831 8400884.0 174.127625 234194752.0 174.158722 1727456.625 220.08847 2911253.0 220.097717 2000577.875 220.132996 433639744.0 220.177246 2965772.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354691 PEPMASS=242.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1CCc1ccccc1 INCHI=InChI=1S/C13H17NO2/c15-13(16)12-7-4-9-14(12)10-8-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,16) INCHIAUX=YUXNBRQJYQYUSR-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354691 SCANS=11664 51.49007 1613.643799 52.748482 1641.438599 60.527679 3176.663818 65.673759 1707.030518 69.761223 2333.378174 82.273148 2315.419678 91.054901 12816.145508 92.549011 6747.80957 92.555267 4886.874023 105.037033 8746.277344 105.070221 15439.072266 121.064987 11514.025391 129.069351 5013.138184 132.080612 10543.167969 160.112015 15612.109375 170.094376 2507.906982 174.127563 20989.988281 181.100693 6735.904297 196.109665 39525.144531 207.115509 2965.250732 214.10405 3089.710938 214.11972 131857.453125 214.140762 4078.914307 224.109741 6824.399414 224.143448 15037.984375 236.155121 2175.636963 242.049103 3827.410889 242.063583 14994.064453 242.073578 11967.134766 242.114746 1947433.375 242.14502 7211.097168 242.155029 24306.576172 242.165268 9897.245117 242.181549 4639.500488 242.210709 11541.239258 242.246841 2724.035156 242.283447 19932.783203 251.049576 2301.674561 260.126617 2780.280273 END IONS BEGIN IONS TITLE=CCMSLIB00016354692 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCCc1ccccc1 INCHI=InChI=1S/C11H15NO3/c13-8-10(11(14)15)12-7-6-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2,(H,14,15) INCHIAUX=LKMPKZYUNHDFMD-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354692 SCANS=11665 51.023979 7911.82373 51.442032 4884.583984 52.527309 7447.767578 55.60611 4545.54541 60.045219 11951.472656 62.861389 7106.20166 65.486839 5234.807129 70.962097 4956.039551 71.98278 91282.34375 77.039421 19922.587891 77.597351 6049.803711 79.054733 33166.144531 85.018997 92608.460938 85.082939 6110.73877 86.015518 35508.957031 88.039757 6722.624512 91.054802 39495.75 103.05471 26830.412109 104.328087 5539.72168 105.047127 7070.969238 105.055496 40125.546875 105.070198 6356441.5 105.08194 19424.076172 105.084953 39740.71875 105.089272 15286.632812 105.097382 7971.889648 106.05011 6274.664551 118.050018 21265.685547 119.072731 6977.066895 119.085693 7700.891113 129.069748 13514.516602 146.096268 187282.078125 147.079834 11096.104492 164.096161 18882.185547 164.106796 972756.625 192.101669 338570.875 192.119629 11525.074219 210.070374 20161.798828 210.112137 2749622.25 210.153137 17578.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016354693 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCCc1ccccc1 INCHI=InChI=1S/C11H15NO3/c13-8-10(11(14)15)12-7-6-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2,(H,14,15) INCHIAUX=LKMPKZYUNHDFMD-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354693 SCANS=11666 64.585678 1531.998291 89.042427 5448.31543 92.549713 5275.75 92.555099 2686.081787 94.835808 2039.314087 96.098732 1793.895142 105.05558 2839.104736 105.070251 474282.8125 106.073952 1883.605835 107.077019 2351.022949 115.568367 1810.681885 145.63652 1894.887085 146.096191 16634.275391 160.112366 2881.195312 164.106827 72789.476562 165.054367 3719.493652 192.101837 24084.582031 210.11232 205314.703125 210.129822 7686.443848 210.221222 33370.972656 END IONS BEGIN IONS TITLE=CCMSLIB00016354694 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NCCc1ccccc1 INCHI=InChI=1S/C11H15NO3/c13-8-10(11(14)15)12-7-6-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2,(H,14,15) INCHIAUX=LKMPKZYUNHDFMD-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354694 SCANS=11667 50.213509 1502.411621 51.93338 1645.123657 52.39241 1836.753784 61.541729 1813.034546 65.025459 1709.840576 83.668327 1833.60022 86.09668 2448.477783 89.449074 2067.93042 91.450996 2314.922607 92.55101 9791.797852 104.871468 1875.334717 105.070427 2074.35376 156.078064 13041.519531 168.847031 1895.046265 174.088638 37263.214844 174.102158 3487.08374 184.073029 55017.386719 186.089386 5050.304688 188.103943 5736.072266 202.083618 57689.1875 214.083176 24759.738281 232.094086 662802.3125 232.142334 6101.470215 232.171066 3426.429932 232.207275 2167.297852 END IONS BEGIN IONS TITLE=CCMSLIB00016354695 PEPMASS=224.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(14)11(12(15)16)13-8-7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=ULBRGPRSLIVVJR-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354695 SCANS=11668 51.024212 1798.77063 56.009319 1495.312988 63.581379 1575.499512 66.390991 2001.925293 70.215263 1737.538818 77.039948 1652.747437 79.055031 2693.157227 91.054764 2115.293701 92.550926 2645.639648 102.055946 2651.878174 105.07016 488938.40625 106.073387 12367.963867 107.076881 8525.244141 107.138023 2064.727783 119.073029 2226.9021 132.080612 2357.253174 135.612045 1889.874756 137.171127 1684.074219 146.096268 20111.457031 159.968643 2489.183105 160.111877 21118.671875 164.07402 2624.33374 164.106735 8900.68457 176.142868 7872.595215 178.122406 81693.445312 178.14743 13736.922852 180.101303 2873.72583 188.10672 11001.606445 190.04332 2305.307861 194.099304 2749.64624 194.162521 2125.709717 196.078049 6960.580566 196.093781 24537.490234 206.098755 23719.710938 206.116623 99217.171875 224.090286 7454.841797 224.126755 249133.796875 224.144257 26035.087891 224.2146 2705.354492 224.236893 33187.363281 240.503647 2193.545654 END IONS BEGIN IONS TITLE=CCMSLIB00016354696 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(14)11(12(15)16)13-8-7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=ULBRGPRSLIVVJR-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354696 SCANS=11669 56.0312 7319.327637 56.529709 3005.588379 62.477612 3210.970947 74.060768 14449.941406 77.039017 7156.146973 79.055107 16389.623047 88.202492 3468.44458 91.054718 26119.78125 92.552193 26710.488281 102.055077 19203.732422 103.021507 4532.839844 103.054466 18992.833984 105.055611 22189.017578 105.070183 3256954.75 106.073692 19140.400391 107.076683 19194.359375 112.847214 3743.473389 122.096184 9727.763672 127.01915 3950.313232 132.065506 10138.069336 132.080688 11017.705078 133.084076 4820.506348 143.085083 4919.78418 146.096069 17782.5625 151.278244 3931.28418 153.122437 5014.015625 160.111786 172661.96875 160.125229 5871.11377 176.142883 16366.878906 177.147018 7958.51123 178.122375 689072.125 178.149109 27708.771484 178.685379 3878.415771 180.101288 32043.144531 188.106796 93287.59375 196.07872 6191.527344 196.094833 6530.163574 206.099396 111184.296875 206.117096 698968.9375 224.127502 1995329.375 224.174683 9629.713867 224.214188 4107.484863 224.236572 16175.405273 233.449783 4845.655762 END IONS BEGIN IONS TITLE=CCMSLIB00016354697 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(14)11(12(15)16)13-8-7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=ULBRGPRSLIVVJR-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1148 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354697 SCANS=11670 51.02393 1389674.625 53.3424 680884.5 53.975342 653845.125 55.011589 706699.5 55.439209 715938.9375 56.031132 897961.4375 59.094879 754630.3125 65.157333 797285.8125 74.060829 4398577.5 77.039337 2220122.5 77.608307 797765.875 79.054817 5797036.0 91.054848 3937243.5 92.54805 1738870.5 92.554329 2404530.25 95.049759 1872479.75 102.05545 4618664.0 103.054581 4822705.5 104.063164 972490.5625 105.046982 1878448.25 105.055603 5687663.0 105.070229 863032192.0 105.081543 4098788.5 105.085052 5786042.0 111.291412 831770.3125 126.662827 817885.375 132.065598 2790436.0 132.671112 853384.1875 143.085648 1429213.25 146.09668 2925840.25 160.111862 53307396.0 160.125488 2006256.75 178.122437 176017152.0 180.101303 8728110.0 188.106781 23560784.0 206.117371 182881408.0 214.761261 804782.5 224.082748 2548352.75 224.127838 472108448.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354698 PEPMASS=246.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(14)11(12(15)16)13-8-7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=ULBRGPRSLIVVJR-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354698 SCANS=11671 61.526909 4186.328613 77.706009 3345.89502 77.94767 3599.308594 87.269203 3574.204834 88.191643 4022.328857 92.549019 6562.379883 92.554047 8073.988281 93.908447 3833.745117 98.021667 20645.109375 105.070152 5979.964355 130.795624 4054.007568 133.031403 4612.702148 144.078705 10213.259766 156.078217 224091.234375 162.127853 4512.102539 172.10907 14449.112305 174.08876 522871.1875 175.1306 3677.985352 184.07312 634081.6875 184.108475 11945.438477 196.530701 3698.455078 200.104294 12619.345703 202.083618 733837.6875 202.119797 117014.898438 202.13562 3042.144287 225.098999 5858.727539 228.099106 263542.03125 228.122345 8757.006836 228.147186 7441.911133 246.109726 1961878.5 246.161346 15852.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016354699 PEPMASS=309.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCc1ccccc1 INCHI=InChI=1S/C19H20N2O2/c22-19(23)18(20-11-10-14-6-2-1-3-7-14)12-15-13-21-17-9-5-4-8-16(15)17/h1-9,13,18,20-21H,10-12H2,(H,22,23) INCHIAUX=NJYNFHUFVYGEOI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354699 SCANS=11672 51.132271 40080.820312 92.55085 338470.15625 105.070229 4908609.0 105.075752 74140.132812 113.616913 55270.546875 115.054581 71209.140625 117.057281 116773.234375 118.065338 787171.0625 122.096367 545228.125 130.065277 166871.125 132.054367 76486.960938 132.060196 195875.734375 132.08078 32526992.0 132.096634 174673.96875 132.101471 215925.421875 142.064636 162218.015625 143.073578 176388.046875 144.045624 51484.613281 144.071762 42715.148438 144.080658 1862635.5 144.092194 64401.855469 146.059906 11012803.0 160.075409 225801.09375 170.059906 642175.25 178.074158 161319.8125 178.086044 7974172.0 180.013733 53088.230469 180.101166 66999.65625 188.035217 238249.5 188.043732 135157.953125 188.070419 31234444.0 188.105392 221107.046875 263.154083 1396215.25 292.133636 171952.71875 309.159363 10338766.0 309.191986 450857.8125 309.231689 89701.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016354700 PEPMASS=286.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO3/c19-15-8-6-14(7-9-15)12-16(17(20)21)18-11-10-13-4-2-1-3-5-13/h1-9,16,18-19H,10-12H2,(H,20,21) INCHIAUX=UATJKCPVEQVZME-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354700 SCANS=11673 50.01609 7188.369629 51.02409 16225.179688 60.033539 11550.923828 61.78344 4485.041016 65.039742 3990.748779 71.534462 13138.674805 77.039711 25827.152344 78.047043 3635.324463 79.054787 63368.28125 79.059029 5271.431152 83.061058 3926.623779 86.791893 3632.644043 88.039978 5949.265137 91.054718 48303.027344 91.059387 4676.386719 92.552803 4909.154297 93.070107 5335.871582 94.293488 3338.7854 95.04953 65428.394531 95.059921 6019.081055 103.054573 101533.53125 103.06115 5979.765137 104.062759 4655.526367 104.547783 5056.606934 105.042908 13886.12793 105.046806 14582.865234 105.055511 57188.457031 105.058502 46111.511719 105.070236 8519902.0 105.081612 47978.796875 105.084923 61853.015625 105.089104 23333.697266 105.093353 8954.633789 105.101768 13280.771484 106.065376 24864.449219 106.072929 7287.98291 107.049477 82941.132812 107.056541 6007.219727 109.065453 5799.778809 118.629768 4207.987793 119.049316 561712.5625 119.07299 84619.46875 120.080963 263253.0 121.065063 88096.085938 122.096558 938969.8125 123.025467 11209.991211 123.044144 1225403.375 129.069763 20594.710938 130.065094 331013.71875 131.049423 28403.007812 131.073059 96600.109375 132.080795 44805.125 133.088104 5970.8125 134.096268 43648.441406 135.067719 7783.683105 136.075577 295621.90625 137.059448 23995.228516 144.080734 8027.032715 145.06488 16087.755859 146.096497 42589.140625 147.043915 963922.375 148.075516 93092.9375 149.059311 8350.229492 162.090942 14085.071289 165.026031 10472.8125 165.054535 1801697.875 165.11525 4183.775879 176.070419 14099.925781 178.086166 11570.085938 182.081039 7864.650391 193.100723 9325.782227 194.081085 41938.539062 200.68161 4248.655273 203.085709 6633.207031 204.093201 3781.848389 205.100876 58809.105469 209.094925 4913.624023 220.111832 19060.822266 222.127518 430037.5 223.111542 110047.664062 223.133316 4756.087402 227.106918 23699.044922 240.043732 8320.474609 240.072327 13993.319336 240.086884 38752.238281 240.098557 28033.994141 240.13797 5809115.0 240.178238 35585.507812 240.18866 38612.667969 240.2034 14259.107422 240.266342 4403.203613 250.121277 5265.60498 251.107193 8550.611328 268.132874 689642.3125 269.117401 17552.111328 284.155884 5117.085449 286.020966 6658.398926 286.058624 13419.15625 286.077179 42412.128906 286.090515 27126.011719 286.143402 5860346.5 286.196167 36804.269531 286.209259 46142.085938 286.227478 16511.763672 286.265656 5227.145508 END IONS BEGIN IONS TITLE=CCMSLIB00016354701 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-10(2)12(13(15)16)14-9-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16) INCHIAUX=ALHZDGLEZWHHFP-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354701 SCANS=11674 53.866089 171480.015625 55.536449 382694.71875 61.39917 199389.71875 66.327881 216594.265625 70.066353 187662.046875 72.081413 2065800.875 77.039619 642679.3125 79.054649 1372569.75 90.372757 200684.625 92.553757 684499.5625 95.049622 280042.40625 103.05442 1361436.375 103.060677 236056.03125 104.062141 201070.8125 105.047287 355249.15625 105.055397 1465019.5 105.058441 888074.75 105.070236 209437328.0 105.081573 1378000.25 105.084908 1285083.625 106.073624 554267.5625 107.07663 323192.5625 107.092773 241954.703125 117.070251 243765.234375 118.818733 228243.875 120.080338 321754.90625 130.086456 1073404.125 146.09642 697521.875 151.057495 450119.5 160.111893 302912.25 174.128189 914781.5 176.111191 1482410.0 176.118423 577236.875 176.143265 189194832.0 176.174774 1258094.5 176.184036 500799.25 193.448563 247899.796875 194.099701 17610290.0 194.117798 538991.5 204.082657 353662.15625 222.09613 5391771.0 222.148697 140437072.0 222.193039 718959.5625 222.206284 285973.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354702 PEPMASS=222.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19NO2/c1-10(2)12(13(15)16)14-9-8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,15,16) INCHIAUX=ALHZDGLEZWHHFP-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch1_P1_D4.mzML:scan:1014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354702 SCANS=11675 55.53643 572503.25 64.635468 389974.84375 65.690033 330319.625 72.081451 4837123.5 72.084732 547877.4375 76.903023 392579.875 77.03923 1030608.5625 77.775017 360816.40625 79.054863 2271023.5 89.317207 419839.84375 92.549004 570003.875 92.554039 973012.625 95.049347 776923.5625 95.552422 393367.28125 102.092056 393880.0 103.054367 2073307.625 105.042877 580001.0 105.055573 2174892.0 105.070213 325040000.0 105.081573 1384937.125 105.085007 2061205.5 130.086304 1991210.875 131.990005 445759.53125 143.246811 403917.8125 146.096756 769902.4375 174.127426 672559.75 176.084 495886.9375 176.111359 2560902.75 176.118027 1551295.375 176.143188 340154016.0 176.174835 2231630.75 222.091415 645652.875 222.148575 270275136.0 222.194077 1617297.625 222.619293 484264.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354703 PEPMASS=338.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C11H16NO9P/c13-7-3-1-2-6(11(16)17)10(7)12-4-8(14)9(15)5-21-22(18,19)20/h1-3,8-9,12-15H,4-5H2,(H,16,17)(H2,18,19,20)/t8-,9+/m0/s1 INCHIAUX=HBHGRNQRHXGLJT-DTWKUNHWSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:2860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354703 SCANS=11676 53.628342 2263.469238 54.461182 1875.262939 55.508671 1648.77478 64.208763 1840.501343 66.433037 2232.553223 73.696922 1840.064453 74.417213 2204.900879 81.550522 1936.164307 87.044922 1979.076782 87.52356 2017.618286 92.549187 2399.999512 120.662277 2265.996094 126.077629 3380.764404 136.038879 4314.527832 145.817078 2380.530273 148.039261 17277.195312 148.075195 3240.290771 150.054718 8186.891602 150.799606 2283.688965 154.941132 3270.074707 158.059677 9427.632812 160.075516 2953.036865 162.054337 7202.401367 166.049591 22502.986328 172.952164 12544.185547 176.069901 6703.282227 186.054642 142651.375 190.96344 4998.762207 196.096436 6150.562012 201.016968 2941.087158 204.065292 48146.449219 213.978043 6884.591797 222.075653 141946.0 222.097839 4685.397461 222.979019 2610.099365 233.480789 2227.15332 240.086121 146252.703125 240.989029 9566.147461 260.994934 2798.380615 279.005707 5828.834473 297.015228 39348.863281 302.041565 14255.773438 304.019287 2286.936523 315.025604 17627.533203 320.051758 8350.805664 338.060242 29612.919922 338.246979 4706.270508 END IONS BEGIN IONS TITLE=CCMSLIB00016354704 PEPMASS=259.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H15N2O7P/c1-4(9)8-7-2-5(10)6(11)3-15-16(12,13)14/h5-7,10-11H,2-3H2,1H3,(H,8,9)(H2,12,13,14)/t5-,6+/m0/s1 INCHIAUX=YXSSRQUFJLCBSK-NTSWFWBYSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:2767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354704 SCANS=11677 50.83831 12536.24707 52.188042 12486.467773 52.712132 11687.726562 56.05027 100943.351562 57.04554 26115.871094 60.042389 17420.650391 60.0452 216076.765625 67.042419 12871.714844 69.045326 21570.949219 75.056 154985.984375 83.056198 25155.921875 83.060951 409903.375 84.039772 20028.353516 84.044937 709625.0 84.048988 13712.540039 85.266434 12861.446289 87.044441 59956.871094 87.055794 591807.1875 87.059914 10059.046875 90.093567 17221.175781 92.551918 24921.580078 98.984581 47229.988281 99.055779 15097.068359 101.071274 485134.0625 107.060669 21949.423828 115.086746 212986.125 119.081619 3092211.25 125.070953 1629196.875 133.006927 17237.818359 137.449066 16051.861328 143.057816 50642.375 143.08136 9410096.0 143.104935 72527.109375 144.111206 15044.231445 161.064133 76126.460938 161.069489 60089.582031 161.091843 11026262.0 161.114182 51532.167969 161.11969 94026.546875 181.036057 24839.558594 199.047729 21239.138672 223.047775 52128.996094 241.057953 757047.5625 245.105728 15078.507812 259.068542 676322.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354705 PEPMASS=281.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC[C@H](O)[C@H](O)COP(=O)(O)O INCHI=InChI=1S/C6H15N2O7P/c1-4(9)8-7-2-5(10)6(11)3-15-16(12,13)14/h5-7,10-11H,2-3H2,1H3,(H,8,9)(H2,12,13,14)/t5-,6+/m0/s1 INCHIAUX=YXSSRQUFJLCBSK-NTSWFWBYSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:2773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354705 SCANS=11678 50.370682 2072.248779 54.82473 2030.858398 55.122879 2112.373535 63.472858 2026.965576 70.26165 2668.216797 81.045486 3809.268066 83.060944 4376.285156 84.044891 5552.464355 92.549042 4524.643555 92.55468 5025.286621 97.037468 2462.782227 101.070686 3666.851562 110.071571 6084.062012 115.087097 2833.985107 119.081528 31980.052734 120.957199 3515.272949 120.966202 137276.96875 120.975159 4726.575684 122.071281 12638.155273 123.079933 3598.287598 124.086983 172531.671875 125.07106 19110.0625 125.09005 3618.851562 126.052544 9145.40918 143.081406 85279.898438 154.10347 4040.041504 160.113968 13402.420898 161.091858 78856.796875 163.114243 3996.525879 165.063538 29948.771484 172.113602 15691.146484 180.863174 2530.501221 183.040482 8450.189453 183.073868 1273235.5 183.099609 7424.360352 183.107773 9713.264648 188.020096 2397.836182 200.053543 2518.433105 201.08432 612872.625 201.123047 3952.464844 233.156387 8410.754883 245.029663 45443.136719 251.771759 2793.082764 263.039886 183537.09375 263.13858 5056.966797 263.166962 116084.046875 280.94873 4061.503662 281.050446 1368158.625 281.177673 144092.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354706 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C10H16NO7P/c12-8-3-1-7(2-4-8)11-5-9(13)10(14)6-18-19(15,16)17/h1-4,9-14H,5-6H2,(H2,15,16,17)/t9-,10+/m0/s1 INCHIAUX=QMUQORWJWJWBQY-VHSXEESVSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:2056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354706 SCANS=11679 50.411121 6514.325684 51.735039 6036.927734 54.457039 6936.873535 64.972748 6238.788574 69.034027 22110.927734 77.039543 7661.097656 83.939812 6584.117676 92.553497 26561.457031 94.06488 7810.082031 95.049591 21088.376953 96.689819 7405.768555 98.984238 43809.675781 106.065392 152344.1875 108.04454 11776.763672 108.108009 7313.254883 109.052254 70191.632812 110.060219 28600.796875 115.054283 29793.621094 120.04454 30212.140625 122.060089 934739.375 132.044113 10811.265625 132.080811 65899.53125 134.059906 216753.625 136.075577 71753.265625 142.06546 17388.353516 148.075851 22144.867188 150.078995 16974.96875 150.091248 468448.375 152.070511 175645.78125 160.075455 2752397.5 160.102859 18512.962891 176.070389 8935.77832 178.085968 2138643.5 193.185104 9035.9375 196.037994 19791.779297 196.04837 25591.599609 196.059326 88860.75 196.066711 76284.148438 196.096619 12395672.0 196.12648 64878.515625 196.134232 97049.8125 196.144638 29701.228516 201.586304 8685.477539 204.137665 10045.988281 261.573822 7777.855469 275.921143 9659.657227 276.062469 35089.71875 294.072998 829993.0625 294.242981 26412.162109 313.9487 8877.831055 END IONS BEGIN IONS TITLE=CCMSLIB00016354707 PEPMASS=316.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OC[C@@H](O)[C@@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C10H16NO7P/c12-8-3-1-7(2-4-8)11-5-9(13)10(14)6-18-19(15,16)17/h1-4,9-14H,5-6H2,(H2,15,16,17)/t9-,10+/m0/s1 INCHIAUX=QMUQORWJWJWBQY-VHSXEESVSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:2006 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354707 SCANS=11680 52.26709 3225.577881 54.51889 5797.082031 92.55352 5041.986328 106.065079 9546.868164 109.052071 3258.489746 109.880623 3135.609131 120.966209 586296.375 122.060158 49344.753906 134.060043 13604.09082 136.075211 16415.199219 137.934616 3656.231445 138.976395 11749.81543 149.062683 4006.746338 150.091232 44877.980469 152.070175 17967.910156 160.061356 3669.246826 160.064941 3363.608887 160.07547 260270.59375 165.093231 4717.19043 166.089264 206535.4375 178.086014 288434.40625 193.072708 4678.924316 196.096619 1255548.375 207.002167 4657.984863 218.034546 17808.214844 218.044571 15771.821289 218.078445 2687005.0 218.121872 18575.810547 219.161591 9817.323242 236.089035 37802.171875 243.965302 4509.46582 280.033783 10544.448242 298.045349 21636.248047 298.131378 159591.71875 298.165558 4631.398926 316.055054 501565.25 316.136566 4171.041992 316.262085 20877.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016354708 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C11H18NO7P/c1-18-9-4-2-8(3-5-9)12-6-10(13)11(14)7-19-20(15,16)17/h2-5,10-14H,6-7H2,1H3,(H2,15,16,17)/t10-,11+/m0/s1 INCHIAUX=KKWRBOBYOMCMSQ-WDEREUQCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354708 SCANS=11681 52.527142 10593.698242 52.52927 2656.414062 60.583801 2373.987793 61.479229 2641.619873 69.034126 5667.80957 77.039421 3329.732422 85.061234 3353.510742 92.550941 5380.311035 98.984512 14159.866211 108.045097 7151.496094 108.057091 4889.456055 109.065102 12891.645508 111.399452 3046.133057 117.057404 6750.653809 121.064667 3289.098633 122.06015 10204.740234 122.07135 13487.547852 123.067879 96520.203125 123.076897 5441.80127 124.076317 3660.108643 124.086746 3909.23584 131.072968 5218.625 133.051987 36175.859375 134.059799 26160.34375 135.067459 9994.930664 135.080811 3185.287354 136.075546 519409.03125 137.078705 24447.064453 142.064819 4770.072754 143.072388 16607.400391 147.080566 4690.12207 148.07547 102107.929688 148.087463 3742.213867 149.083008 14802.769531 149.883667 3046.713135 150.091217 56799.074219 159.067596 47928.039062 161.082764 3409.939941 162.091766 14885.464844 164.070007 5490.708984 164.094376 3113.266602 164.106735 102196.546875 164.120682 3837.893066 166.086105 80414.21875 174.040833 5880.238281 174.060593 8707.349609 174.09111 1521224.375 174.131287 3468.086426 176.043365 3486.101562 177.077774 6173.122559 180.135773 3555.524658 192.101593 1289389.5 192.131561 5792.208496 192.138443 16995.384766 195.090576 3287.411621 210.07074 32102.646484 210.079987 26604.042969 210.112122 4638877.0 210.145279 24680.689453 210.153961 27822.941406 210.165756 11298.133789 234.14711 4095.696533 269.145905 4483.988281 281.161011 6234.409668 290.078979 16211.012695 290.246857 6775.07666 308.088654 435492.375 308.223297 8994.619141 308.256531 40570.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016354709 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C11H18NO7P/c1-18-9-4-2-8(3-5-9)12-6-10(13)11(14)7-19-20(15,16)17/h2-5,10-14H,6-7H2,1H3,(H2,15,16,17)/t10-,11+/m0/s1 INCHIAUX=KKWRBOBYOMCMSQ-WDEREUQCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354709 SCANS=11682 51.033329 1769.679688 72.268158 2238.181885 84.283913 2316.056396 90.97715 21795.351562 92.55056 4527.293945 107.744293 2371.093506 120.481613 2418.948242 122.059982 4979.764648 122.071281 19236.054688 122.817383 2414.084717 123.067841 26117.291016 124.075829 13854.842773 124.086823 4235.813965 133.052277 4844.022949 136.075562 313459.875 148.075378 34940.167969 150.091248 19610.087891 159.067795 9806.026367 161.083618 2573.6875 162.091629 11682.860352 162.127625 5944.089844 163.114746 5500.523926 164.106522 3193.578857 166.086044 69340.007812 172.163376 2722.252686 174.091187 109614.6875 176.106506 2938.144287 179.130554 5467.917969 180.138382 4733.741211 192.101562 53129.253906 192.137955 13102.051758 210.096786 4761.340332 210.112183 258905.015625 224.954468 2406.182373 240.991272 2337.312988 253.078934 6733.70166 269.074219 25174.611328 269.142731 3977.278809 281.089783 3744.799805 281.153717 2752.702393 290.078278 26355.482422 290.247131 10153.488281 308.08844 69927.1875 308.254669 5175.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016354710 PEPMASS=330.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C11H18NO7P/c1-18-9-4-2-8(3-5-9)12-6-10(13)11(14)7-19-20(15,16)17/h2-5,10-14H,6-7H2,1H3,(H2,15,16,17)/t10-,11+/m0/s1 INCHIAUX=KKWRBOBYOMCMSQ-WDEREUQCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354710 SCANS=11683 53.15638 2409.725586 54.424198 2187.141846 57.067509 3254.525879 58.022148 2222.998047 62.39856 2373.369141 63.3036 2533.760254 85.440628 2530.650146 90.977112 47654.664062 92.549393 8773.025391 100.244324 2816.028564 111.044273 5187.192383 120.966187 1399300.25 120.984123 10975.091797 121.002678 3159.296631 123.067703 11278.711914 133.051468 8046.641602 134.05986 3999.226807 136.075394 53300.648438 138.086731 9313.571289 138.976517 33158.195312 144.05304 9074.826172 148.075806 21054.011719 150.091263 5083.249512 158.963776 47289.007812 159.067856 10227.702148 161.992477 9413.975586 164.106857 22556.015625 166.085693 13681.592773 174.09111 325533.53125 192.082962 4297.140625 192.101639 296750.34375 192.987167 7546.062012 196.019012 3606.534424 207.957275 4686.479492 210.112091 969040.6875 220.992889 4338.120605 226.950775 25978.291016 228.123108 4977.923828 232.093994 963687.8125 232.140503 4365.001953 250.104492 17886.949219 273.122101 8373.960938 294.048737 5566.780762 312.059601 11948.580078 330.070709 146607.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354711 PEPMASS=330.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Erythrose-4-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@H](O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C11H18NO7P/c1-18-9-4-2-8(3-5-9)12-6-10(13)11(14)7-19-20(15,16)17/h2-5,10-14H,6-7H2,1H3,(H2,15,16,17)/t10-,11+/m0/s1 INCHIAUX=KKWRBOBYOMCMSQ-WDEREUQCSA-N PUBMED=Erythrose-4-phosphate_Amine_batch4_P4_D5.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354711 SCANS=11684 59.885109 2087.222656 90.976959 17188.927734 91.00042 2049.107666 92.549957 5156.572754 92.554878 2602.158447 110.746246 2064.532715 111.044441 18863.960938 120.022308 2619.484131 120.958214 4506.507324 120.966278 68062.109375 122.060219 5090.740234 122.071182 7443.337891 122.07959 2014.916992 136.075577 50716.0 140.081589 3852.715332 144.052963 17243.421875 148.075577 5452.834473 150.091507 2732.012451 160.078445 5721.415039 164.085938 3250.154053 166.086746 4890.225586 174.091034 6140.25293 179.129242 3814.999023 192.10199 4749.348633 204.301147 2830.630127 210.112152 50794.714844 210.132217 3929.165527 211.090256 4262.211426 214.071884 2719.333008 220.934067 10344.342773 222.139343 2391.307617 226.123306 2138.696045 232.094116 48864.90625 254.099991 5952.905273 269.091095 2892.324463 278.611908 2244.760254 288.923706 3688.544434 291.12442 9174.699219 312.06073 5929.958008 312.096344 5075.76709 312.153809 12056.97168 330.07016 24324.884766 330.105957 3377.91748 330.153198 6985.134277 330.187134 11716.03418 330.24295 3573.826416 330.279572 8068.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016354712 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C)(C)C(=O)O INCHI=InChI=1S/C13H25NO2/c1-10(2)7-6-8-11(3)9-14-13(4,5)12(15)16/h7,11,14H,6,8-9H2,1-5H3,(H,15,16) INCHIAUX=ZJFRJKABGFKMDG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354712 SCANS=11685 51.16011 12547.835938 55.055161 91013.0 57.04818 20454.095703 57.070709 110517.703125 58.063381 27823.21875 58.06599 278172.46875 67.054932 90406.15625 69.03434 17551.792969 69.070641 2709545.0 70.065948 37830.398438 73.883278 14454.34082 75.027031 20643.925781 77.051651 14080.549805 81.070396 75539.28125 83.086121 731946.4375 83.091164 35170.363281 86.060654 286873.6875 87.040657 11942.863281 87.044601 731325.8125 87.050034 27012.525391 87.055817 33207.894531 92.547791 33014.019531 92.554092 67647.273438 95.086082 51885.804688 96.570503 16237.585938 97.338203 14725.49707 98.060417 474095.65625 98.066803 17575.126953 98.105827 16422.166016 104.065392 24604.992188 104.070938 1289067.875 105.478592 16286.029297 111.537788 15279.785156 116.070877 91021.40625 123.116653 24780.957031 125.132629 175717.109375 126.128014 24698.697266 128.052963 17373.964844 141.151428 44521.898438 142.159088 214218.859375 153.054001 23539.978516 158.416534 18916.685547 163.222137 15835.62207 168.175034 36280.492188 172.132919 43488.292969 182.173279 17326.195312 182.190201 1571497.75 185.201492 62049.878906 188.657639 16822.910156 189.195633 28285.775391 206.186005 18618.25 210.185287 43590.191406 228.137802 18285.642578 228.1474 111094.796875 228.195557 13921470.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354713 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C)(C)C(=O)O INCHI=InChI=1S/C13H25NO2/c1-10(2)7-6-8-11(3)9-14-13(4,5)12(15)16/h7,11,14H,6,8-9H2,1-5H3,(H,15,16) INCHIAUX=ZJFRJKABGFKMDG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354713 SCANS=11686 50.93494 6255.339355 55.055248 30988.753906 57.048302 11092.977539 57.07074 79014.03125 58.06601 272721.71875 67.054947 22261.777344 69.070641 1452171.25 70.065849 22230.234375 71.123459 10217.586914 73.065552 12025.711914 75.027031 74712.242188 78.739029 7144.609375 81.07045 12064.448242 83.082291 5673.014648 83.086143 326181.4375 87.026627 13315.449219 88.076241 9075.953125 92.053261 25967.007812 92.549911 11091.990234 103.739517 8678.462891 104.065628 12953.364258 104.070953 730602.625 116.070923 30029.197266 119.052567 14524.334961 123.116913 10839.0 125.132599 111307.5 126.128113 18682.757812 131.539581 10168.549805 137.06308 71406.5625 141.151169 39808.25 142.15921 22535.529297 168.174194 10048.805664 172.133041 21195.404297 182.177841 31612.238281 182.190186 1473371.0 200.201508 9864.240234 209.197403 8537.076172 228.146759 49007.78125 228.195618 5738330.0 228.269028 18592.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016354714 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(C)(C)C(=O)O INCHI=InChI=1S/C13H25NO2/c1-10(2)7-6-8-11(3)9-14-13(4,5)12(15)16/h7,11,14H,6,8-9H2,1-5H3,(H,15,16) INCHIAUX=ZJFRJKABGFKMDG-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354714 SCANS=11687 55.05518 13413.956055 57.048241 2850.91333 57.07077 20889.921875 57.25259 1958.915649 58.063099 2767.482422 58.06601 91798.703125 66.376381 1800.995972 67.055023 4504.253906 69.070648 501015.75 69.078453 3623.387939 70.065964 6966.616211 74.68956 1953.015015 81.070587 3438.436768 83.086143 131576.921875 84.087112 2099.212646 86.060677 7607.523926 87.04467 22515.351562 88.076263 2935.84082 90.807114 2198.837158 92.188309 2035.957886 92.551071 5889.010254 98.060593 13872.942383 104.070969 243274.625 116.070427 12807.385742 123.116966 4830.661621 125.132507 34835.378906 126.127907 7042.500488 132.67749 2336.120605 137.05928 8325.081055 138.127762 4605.03418 141.150711 11578.873047 142.15947 16899.990234 148.044266 2535.144287 153.054993 2424.068848 160.115692 5354.37207 172.132462 5382.709961 182.190216 461424.9375 189.195908 2964.227539 210.202026 9573.290039 228.144928 22728.414062 228.195618 1748870.0 228.255692 2371.543945 228.269196 7237.511719 242.073654 2450.990234 END IONS BEGIN IONS TITLE=CCMSLIB00016354715 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C15H27NO2/c1-12(2)7-6-8-13(3)11-16-15(14(17)18)9-4-5-10-15/h7,13,16H,4-6,8-11H2,1-3H3,(H,17,18) INCHIAUX=CRKNNLHCLWQNQD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354715 SCANS=11688 52.050838 6230.407715 55.055099 27015.818359 57.07074 54062.910156 57.292671 3645.848633 63.551628 13439.258789 65.538208 3913.922363 66.592484 3641.677734 67.052048 4694.932129 67.055161 20708.125 69.070633 1078893.25 80.513817 4399.574707 81.070419 4754.156738 83.086121 293975.5 84.044724 7616.91748 84.070663 7560.606445 84.081383 872187.8125 88.636009 4097.379883 92.551277 11413.802734 96.081322 8012.898438 97.076042 5823.067383 97.101517 9266.961914 98.079529 5037.078125 98.09697 6641.194824 104.153633 4077.839844 109.075981 10703.157227 111.044212 5765.134766 113.138046 4136.426758 114.055511 11613.631836 114.091621 14080.203125 123.116829 5258.764648 125.132599 97643.8125 126.102417 14659.952148 126.128181 9771.035156 130.050049 8601.131836 130.086227 773047.375 130.151428 5028.070801 139.866364 4876.374512 140.143631 4439.521484 141.150589 7581.539062 142.049911 31791.632812 142.086334 16592.494141 142.15889 55731.210938 152.143326 25311.71875 187.856766 4256.189453 198.14859 14594.311523 208.164474 18997.683594 208.20578 3046160.0 208.237442 16975.421875 208.246689 18925.027344 208.282623 5518.382324 222.196182 31850.373047 226.216171 7317.168457 236.200607 10901.064453 254.121445 18840.316406 254.21109 6160403.5 254.266449 36426.824219 254.282745 15711.091797 END IONS BEGIN IONS TITLE=CCMSLIB00016354716 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C15H27NO2/c1-12(2)7-6-8-13(3)11-16-15(14(17)18)9-4-5-10-15/h7,13,16H,4-6,8-11H2,1-3H3,(H,17,18) INCHIAUX=CRKNNLHCLWQNQD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:355 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354716 SCANS=11689 51.624229 26026.771484 52.050812 34186.417969 55.055191 103243.601562 57.070709 182748.859375 63.551861 41242.804688 64.248253 28597.476562 67.055183 99761.671875 69.070663 4608340.5 71.475807 29132.136719 72.081627 37550.945312 83.086143 1141148.625 83.09111 49930.519531 84.081383 3713611.75 84.086777 29134.736328 88.748367 32274.685547 92.552696 76472.703125 96.081459 60351.46875 114.083603 36017.976562 114.091621 701173.5625 125.132652 318941.125 130.07869 52807.789062 130.086273 3127909.5 131.118073 74807.304688 141.151138 49307.253906 142.086395 76046.90625 142.158966 211419.96875 149.720947 34001.726562 152.143631 100658.664062 174.749603 37923.234375 196.206558 106268.0625 198.148331 82227.359375 208.165512 80996.304688 208.205826 12511236.0 226.216873 59451.058594 236.200714 44696.640625 254.155289 150351.921875 254.211151 24680582.0 254.254105 118343.046875 254.266617 155565.859375 255.222092 42719.242188 255.242737 1447680.875 255.269928 48685.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016354717 PEPMASS=271.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C15H27NO2/c1-12(2)7-6-8-13(3)11-16-15(14(17)18)9-4-5-10-15/h7,13,16H,4-6,8-11H2,1-3H3,(H,17,18) INCHIAUX=CRKNNLHCLWQNQD-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354717 SCANS=11690 55.055389 4903.722656 57.070728 20802.076172 58.065819 3523.710205 59.061218 7914.388184 60.045361 7020.560059 60.612942 2268.708496 63.305771 4394.754395 67.055031 18680.746094 67.808502 6073.280762 69.067207 4224.725586 69.070587 36385.375 70.06208 6543.957031 70.065903 116848.726562 71.049911 61940.285156 71.086327 4852.663086 72.04509 54979.507812 72.081543 110112.664062 72.085693 3346.731201 79.054817 4980.705566 81.070534 190489.453125 81.075569 4040.200195 83.086121 11914.842773 84.081352 25360.021484 85.065666 3365.164551 92.549171 3934.669189 92.554916 4078.260254 95.08609 38777.417969 97.10154 4245.479004 98.096817 5003.474609 111.709183 2643.458252 112.075981 189259.359375 114.075157 8315.188477 114.091599 1108428.25 115.075951 3974.009033 115.095322 4425.134766 121.101547 5927.699707 123.116966 855886.8125 123.135384 4585.738281 124.112251 5922.924316 125.132988 2719.106934 127.086952 2913.864502 129.102402 19200.796875 130.086105 8296.302734 131.110443 4402.516602 131.117889 206587.484375 138.128082 3794.986084 140.143295 130111.164062 140.27507 3170.294189 141.127274 399239.8125 142.159027 9280.787109 143.036911 9690.861328 143.107986 2034.673462 143.117813 71053.710938 144.040466 5570.916992 146.026917 4757.405273 147.030487 3092.909912 152.142944 3088.070801 154.158844 15636.623047 157.170166 6418.47998 158.153656 31637.583984 160.064499 3071.492676 161.066956 4304.263184 170.153473 4040.387695 171.14975 5096.203613 183.148972 13533.541992 184.168137 2714.32666 194.189972 42012.058594 197.164871 49447.0 199.180298 6769.298828 200.18399 5405.382324 211.217239 8572.841797 212.169968 3630.355469 212.200684 144512.0 212.233521 5052.567383 213.167175 9279.40332 213.196869 5120.423828 225.202988 5349.067383 230.193588 5844.363281 232.239075 5487.993164 253.172607 14188.400391 253.183487 12128.125 253.227158 1968730.375 253.271057 9366.608398 253.282272 13355.027344 254.210419 12053.211914 271.152466 14023.947266 271.176178 68449.773438 271.237732 2764849.75 271.263275 114649.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016354718 PEPMASS=202.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCS INCHI=InChI=1S/C11H23NS/c1-10(2)5-4-6-11(3)9-12-7-8-13/h5,11-13H,4,6-9H2,1-3H3 INCHIAUX=ZZJYCJYYFIDQFU-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354718 SCANS=11691 54.862888 536756.6875 55.054989 1281144.625 57.07074 4866532.5 61.011509 19692358.0 61.36219 480331.78125 67.054893 797582.4375 69.070663 76586472.0 70.073837 753495.8125 70.692993 500498.53125 75.027092 1450589.375 78.037956 5890970.5 82.405289 497352.5 83.086151 24875164.0 86.096977 1337483.875 90.038002 1220158.0 92.551323 1356175.375 108.616913 557990.4375 125.132713 8011461.5 142.159042 67551272.0 146.099121 1407239.5 168.174667 1727044.625 202.162262 194904352.0 202.20546 17037774.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354719 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CS)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-9(2)5-4-6-10(3)7-13-11(8-16)12(14)15/h5,10-11,13,16H,4,6-8H2,1-3H3,(H,14,15) INCHIAUX=TVELULYIWJMYDE-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354719 SCANS=11692 50.30365 199225.203125 51.132771 176137.109375 52.165112 188136.90625 55.055099 2030653.25 57.070782 3034893.5 58.995869 951307.0 59.941738 190626.234375 62.538799 183325.84375 67.055023 568531.9375 69.070648 52063176.0 72.756279 225821.828125 76.022339 1757791.0 81.07048 781503.625 83.086151 14537939.0 86.097076 388162.125 86.990471 2184390.0 88.022148 1924372.0 90.037697 632847.25 92.549431 977537.4375 101.042381 1556477.5 105.000809 4250436.0 105.851593 198619.859375 121.213379 230066.546875 122.020157 255613.640625 122.027184 17837086.0 123.116928 6053043.5 125.132584 4063255.75 134.026901 1663394.875 136.042694 316246.78125 140.143219 307894.0 142.159042 7594408.0 144.084396 861518.125 154.159088 722173.75 156.102219 220387.984375 157.103943 1672203.25 160.314224 206193.84375 182.099228 276347.96875 183.12001 211577.609375 190.089691 1236079.125 200.146652 9246852.0 200.165497 398868.71875 212.164276 676640.9375 218.441177 203943.875 229.12558 3079439.25 246.099899 585779.5 246.151978 88684840.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354720 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CS)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-9(2)5-4-6-10(3)7-13-11(8-16)12(14)15/h5,10-11,13,16H,4,6-8H2,1-3H3,(H,14,15) INCHIAUX=TVELULYIWJMYDE-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354720 SCANS=11693 53.039639 127324.015625 53.579029 85002.804688 55.05508 1236405.625 57.070759 2450703.0 58.995838 993556.75 61.200081 106012.648438 61.537201 156979.46875 67.05497 645544.625 69.062828 304774.5625 69.070648 45411896.0 69.080719 139543.46875 70.980263 92236.070312 71.789688 92028.773438 73.325127 95376.617188 75.026772 154143.359375 76.022247 1460657.375 77.412163 97199.46875 78.811211 94391.34375 81.070427 766243.6875 83.082314 222577.40625 83.086143 12605873.0 84.753593 91530.375 86.097168 209030.09375 86.990509 1820787.375 87.026802 200051.015625 88.022079 1832262.75 88.039871 174873.734375 89.226318 101155.210938 90.037819 470901.625 92.553223 410951.40625 95.086067 222837.21875 97.101799 153414.515625 98.096527 116317.953125 101.042419 1384966.875 105.000793 3246123.5 111.122467 109315.140625 111.812279 104550.773438 115.057457 114620.765625 120.011414 148518.765625 122.020248 203875.9375 122.027153 14839703.0 123.116951 5602365.0 123.126106 187199.703125 125.13253 3925804.5 125.838669 112108.132812 126.938148 109835.351562 134.026932 1430514.0 136.042191 132001.078125 141.15094 168170.671875 142.159042 6481741.5 142.914337 101881.546875 144.084061 566200.625 154.159058 681751.75 156.101929 145686.859375 157.10437 1336209.375 166.158966 158333.0625 183.119904 188531.421875 190.089279 767425.75 200.126572 135867.0 200.146576 8932096.0 200.174316 156149.609375 211.804565 104922.265625 212.165298 536146.0625 229.125595 2274716.0 246.085373 188328.640625 246.099731 459792.0625 246.151962 74590904.0 246.192825 251447.515625 246.204636 509839.40625 246.220261 277434.96875 246.240097 171207.34375 247.178879 122592.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016354721 PEPMASS=246.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CS)C(=O)O INCHI=InChI=1S/C12H23NO2S/c1-9(2)5-4-6-10(3)7-13-11(8-16)12(14)15/h5,10-11,13,16H,4,6-8H2,1-3H3,(H,14,15) INCHIAUX=TVELULYIWJMYDE-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354721 SCANS=11694 50.062111 70384.75 53.039532 95397.632812 55.055099 541307.625 57.07077 936014.375 58.995819 332810.3125 59.654491 85744.484375 60.412571 80226.09375 60.97744 95547.335938 64.626823 98105.203125 67.055199 137807.875 69.062813 121341.945312 69.070648 17525540.0 76.02224 520897.28125 81.070686 267879.84375 83.086159 4625022.0 83.091187 187389.265625 86.990143 517730.21875 88.022057 653690.4375 90.037857 234604.859375 92.553047 293045.71875 101.042526 654696.625 105.000847 1390514.25 114.583557 105399.984375 122.020264 83149.085938 122.02713 6101540.5 122.036118 219007.671875 123.116951 2154274.5 125.132446 1708369.75 134.026962 618675.9375 136.042633 273788.125 142.158936 2703596.25 144.084335 193757.34375 154.158859 313171.34375 157.104279 543826.25 170.962631 95499.882812 190.08989 304448.1875 200.130081 73261.523438 200.1465 3458778.75 212.1642 195803.96875 229.125778 873453.375 246.151962 35608392.0 246.218582 521806.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354722 PEPMASS=365.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O4S2/c1-10(2)5-4-6-11(3)7-17-13(15(20)21)9-23-22-8-12(16)14(18)19/h5,11-13,17H,4,6-9,16H2,1-3H3,(H,18,19)(H,20,21)/t11?,12-,13?/m0/s1 INCHIAUX=BPVUUXYSIXTVGF-CPCZMJQVSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354722 SCANS=11695 57.07053 7000.371094 66.870567 2185.443604 67.054771 4793.436035 69.070686 36871.382812 70.065811 2816.281494 70.427711 1979.230835 74.024368 13823.546875 76.283958 2246.255371 81.070534 43140.148438 83.086014 11778.610352 84.081177 7045.723633 86.990227 7779.364258 88.022011 7691.894531 88.039703 8161.322754 90.03701 2538.434082 91.780083 2483.189453 92.551018 5163.326172 95.085892 11864.612305 98.096237 3382.458008 98.995331 2481.486084 99.026543 3280.223389 105.000793 4883.306641 109.101173 3992.569336 110.097107 4101.087891 120.011497 33160.488281 121.101151 10164.697266 122.027153 19400.205078 123.116959 166918.046875 123.130074 3675.036865 124.10305 5536.144043 124.112213 140328.375 125.132339 4896.925781 126.471558 2449.395508 132.010498 2880.084229 134.026932 18056.597656 139.135483 39305.320312 140.14328 253634.65625 142.086121 6298.859375 142.159073 33954.707031 151.983398 84638.054688 152.143646 4159.915527 153.998947 9610.12207 154.15947 3044.30957 155.088074 6109.770508 162.05896 3259.925049 168.174637 4658.208984 172.115234 15529.401367 175.05304 4150.474121 176.054337 12926.647461 181.104996 3478.151123 188.074615 12022.043945 195.025269 3650.084717 198.131027 365656.71875 198.144516 10077.65918 205.994171 4205.98584 212.164291 73679.890625 216.141144 6586.227539 224.006058 5189.668945 226.126862 2745.594238 230.120911 6848.115723 232.13649 9937.675781 241.030365 19492.351562 244.136383 745788.375 246.151169 2957.912598 246.911163 2490.790039 276.10733 6236.110352 278.124054 31980.748047 300.565826 2702.679199 319.151764 3604.834473 326.201019 18544.855469 365.156006 364512.75 365.229584 17364.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016354723 PEPMASS=387.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O4S2/c1-10(2)5-4-6-11(3)7-17-13(15(20)21)9-23-22-8-12(16)14(18)19/h5,11-13,17H,4,6-9,16H2,1-3H3,(H,18,19)(H,20,21)/t11?,12-,13?/m0/s1 INCHIAUX=BPVUUXYSIXTVGF-CPCZMJQVSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354723 SCANS=11696 58.520649 2612.232178 69.070534 5483.699219 84.081596 2838.967285 92.548607 5665.162598 92.554642 6434.01416 93.629013 2295.35376 95.010971 5766.537109 96.783096 3602.729736 111.389549 2437.007324 112.11235 2724.686279 123.116783 4283.544922 124.96656 4041.995117 126.982849 5855.295898 130.086639 16094.673828 141.993332 95180.5625 144.008926 14960.804688 156.008545 5035.008789 166.158905 3108.778564 168.174469 35590.285156 173.966187 5599.809082 174.05014 127943.710938 175.981003 321245.25 190.156158 16114.597656 199.98085 12800.290039 208.166748 5311.102051 217.99176 17567.318359 220.130814 14863.973633 234.146179 81252.59375 234.715439 2624.59082 245.986481 10981.301758 248.109879 4856.046875 252.102005 3418.203369 263.013611 3655.327393 266.118103 69017.617188 268.133759 45812.375 278.975769 2962.079102 298.092255 6415.836914 300.106262 39152.027344 325.109619 3987.935059 340.591583 3178.223145 342.11795 5341.382324 387.13797 1006914.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354724 PEPMASS=365.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O4S2/c1-10(2)5-4-6-11(3)7-17-13(15(20)21)9-23-22-8-12(16)14(18)19/h5,11-13,17H,4,6-9,16H2,1-3H3,(H,18,19)(H,20,21)/t11?,12?,13-/m0/s1 INCHIAUX=BPVUUXYSIXTVGF-BPCQOVAHSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354724 SCANS=11697 57.07053 7000.371094 66.870567 2185.443604 67.054771 4793.436035 69.070686 36871.382812 70.065811 2816.281494 70.427711 1979.230835 74.024368 13823.546875 76.283958 2246.255371 81.070534 43140.148438 83.086014 11778.610352 84.081177 7045.723633 86.990227 7779.364258 88.022011 7691.894531 88.039703 8161.322754 90.03701 2538.434082 91.780083 2483.189453 92.551018 5163.326172 95.085892 11864.612305 98.096237 3382.458008 98.995331 2481.486084 99.026543 3280.223389 105.000793 4883.306641 109.101173 3992.569336 110.097107 4101.087891 120.011497 33160.488281 121.101151 10164.697266 122.027153 19400.205078 123.116959 166918.046875 123.130074 3675.036865 124.10305 5536.144043 124.112213 140328.375 125.132339 4896.925781 126.471558 2449.395508 132.010498 2880.084229 134.026932 18056.597656 139.135483 39305.320312 140.14328 253634.65625 142.086121 6298.859375 142.159073 33954.707031 151.983398 84638.054688 152.143646 4159.915527 153.998947 9610.12207 154.15947 3044.30957 155.088074 6109.770508 162.05896 3259.925049 168.174637 4658.208984 172.115234 15529.401367 175.05304 4150.474121 176.054337 12926.647461 181.104996 3478.151123 188.074615 12022.043945 195.025269 3650.084717 198.131027 365656.71875 198.144516 10077.65918 205.994171 4205.98584 212.164291 73679.890625 216.141144 6586.227539 224.006058 5189.668945 226.126862 2745.594238 230.120911 6848.115723 232.13649 9937.675781 241.030365 19492.351562 244.136383 745788.375 246.151169 2957.912598 246.911163 2490.790039 276.10733 6236.110352 278.124054 31980.748047 300.565826 2702.679199 319.151764 3604.834473 326.201019 18544.855469 365.156006 364512.75 365.229584 17364.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016354725 PEPMASS=387.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C15H28N2O4S2/c1-10(2)5-4-6-11(3)7-17-13(15(20)21)9-23-22-8-12(16)14(18)19/h5,11-13,17H,4,6-9,16H2,1-3H3,(H,18,19)(H,20,21)/t11?,12?,13-/m0/s1 INCHIAUX=BPVUUXYSIXTVGF-BPCQOVAHSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354725 SCANS=11698 58.520649 2612.232178 69.070534 5483.699219 84.081596 2838.967285 92.548607 5665.162598 92.554642 6434.01416 93.629013 2295.35376 95.010971 5766.537109 96.783096 3602.729736 111.389549 2437.007324 112.11235 2724.686279 123.116783 4283.544922 124.96656 4041.995117 126.982849 5855.295898 130.086639 16094.673828 141.993332 95180.5625 144.008926 14960.804688 156.008545 5035.008789 166.158905 3108.778564 168.174469 35590.285156 173.966187 5599.809082 174.05014 127943.710938 175.981003 321245.25 190.156158 16114.597656 199.98085 12800.290039 208.166748 5311.102051 217.99176 17567.318359 220.130814 14863.973633 234.146179 81252.59375 234.715439 2624.59082 245.986481 10981.301758 248.109879 4856.046875 252.102005 3418.203369 263.013611 3655.327393 266.118103 69017.617188 268.133759 45812.375 278.975769 2962.079102 298.092255 6415.836914 300.106262 39152.027344 325.109619 3987.935059 340.591583 3178.223145 342.11795 5341.382324 387.13797 1006914.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354726 PEPMASS=199.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCN INCHI=InChI=1S/C12H26N2/c1-11(2)6-4-7-12(3)10-14-9-5-8-13/h6,12,14H,4-5,7-10,13H2,1-3H3 INCHIAUX=SHHVNVUYVJIXJI-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354726 SCANS=11699 54.544331 18013.257812 55.055222 45805.917969 57.058571 24414.675781 57.07069 61351.414062 58.063129 54206.511719 58.066002 1275059.875 58.068619 14547.494141 59.896568 19699.693359 63.62727 19258.154297 69.070633 740753.8125 70.011879 19134.398438 70.065788 58558.773438 72.081497 457420.5 74.618553 19806.757812 75.092453 134076.984375 77.782883 18402.269531 81.070473 57156.925781 83.086029 207898.78125 90.721611 32838.230469 90.829468 21145.191406 92.550323 46274.945312 95.362053 21109.068359 98.096771 113082.695312 99.728722 21920.738281 102.928749 22321.369141 112.112587 23794.189453 122.624001 23473.091797 123.116966 257128.859375 125.132362 42328.113281 125.422897 29677.671875 126.127922 68284.46875 128.143326 51298.550781 142.159058 293662.78125 154.146149 34049.941406 154.158905 666359.6875 154.169907 14927.139648 156.174362 80801.585938 168.174805 43880.472656 182.156403 96945.804688 182.164612 54225.285156 182.190262 13437032.0 182.223389 101254.546875 199.178833 105512.296875 199.216751 16308237.0 199.24707 85129.289062 199.254913 98197.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016354727 PEPMASS=199.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCN INCHI=InChI=1S/C12H26N2/c1-11(2)6-4-7-12(3)10-14-9-5-8-13/h6,12,14H,4-5,7-10,13H2,1-3H3 INCHIAUX=SHHVNVUYVJIXJI-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354727 SCANS=11700 55.055328 338911.0 57.058571 331224.8125 57.070572 739967.3125 58.06601 19017526.0 58.06868 261962.0625 58.07021 377809.25 69.066841 250461.96875 69.070641 11995968.0 69.074493 405873.96875 70.065933 732343.25 72.081551 5932463.5 75.092247 1738403.5 81.070297 715752.625 83.086143 3234658.25 83.809341 236573.984375 88.207947 203633.28125 92.244072 239106.875 92.55262 1754781.375 98.096687 1440865.875 100.170998 303167.09375 123.116867 2845161.25 125.132339 1017861.625 126.127541 1032816.8125 128.143021 501714.96875 142.159058 4337308.0 154.15889 10111067.0 154.168442 203769.140625 156.174423 995436.0 168.174698 557263.625 173.311722 241547.5 182.128098 375902.34375 182.15657 1308441.75 182.16394 770095.875 182.190262 189916288.0 182.223877 1394904.375 199.178833 1347202.0 199.216766 210611008.0 199.246887 807053.1875 199.255203 1480439.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354728 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(C)CCC=C(C)C)C(=O)O)NC INCHI=InChI=1S/C17H34N4O2/c1-13(2)8-6-9-14(3)12-21-15(16(22)23)10-7-11-20-17(18-4)19-5/h8,14-15,21H,6-7,9-12H2,1-5H3,(H,22,23)(H2,18,19,20)/t14?,15-/m0/s1 INCHIAUX=LVOLMQURFFFSHI-LOACHALJSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354728 SCANS=11701 55.62796 41973.949219 57.070278 53070.976562 69.070663 1411196.5 70.062233 89692.054688 70.065887 1596290.875 71.061127 307430.34375 72.04496 106125.515625 72.078003 58412.679688 72.081528 1009497.9375 80.176811 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327.274963 32245040.0 327.356201 213540.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016354729 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC(C)CCC=C(C)C)C(=O)O)NC INCHI=InChI=1S/C17H34N4O2/c1-13(2)8-6-9-14(3)12-21-15(16(22)23)10-7-11-20-17(18-4)19-5/h8,14-15,21H,6-7,9-12H2,1-5H3,(H,22,23)(H2,18,19,20)/t14?,15-/m0/s1 INCHIAUX=LVOLMQURFFFSHI-LOACHALJSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354729 SCANS=11702 51.870491 80451.210938 55.055161 135308.9375 57.070862 239030.5 57.463161 95165.140625 62.204208 88448.867188 65.086311 75820.492188 66.686783 93211.070312 69.070663 3671189.75 69.073563 92635.320312 70.062119 249213.234375 70.06591 3954277.0 70.069153 63228.902344 71.061111 718773.8125 72.04493 142721.03125 72.081528 2645740.75 78.001762 90831.492188 81.817497 120649.859375 83.086212 1133183.75 84.08139 222027.796875 88.076187 149332.8125 88.087486 14592760.0 92.552719 190507.1875 97.076477 874739.1875 98.060127 464260.375 112.087227 101431.09375 113.071213 1760295.5 114.055557 213178.171875 114.102638 148682.21875 115.086853 1145281.625 116.063568 65331.871094 116.070793 4048606.25 116.079033 193557.859375 125.071007 94976.40625 125.132713 324552.34375 128.070618 420556.71875 140.117676 528156.0 140.143799 166879.671875 141.102173 1715227.875 142.122787 118401.578125 142.133911 2958425.25 142.158844 2758209.75 158.092545 396620.21875 158.128677 16115895.0 168.113174 265092.15625 184.133652 195906.859375 186.123566 1606309.0 194.174759 89050.453125 194.190216 3415660.75 196.205902 15047190.0 198.279221 106297.289062 221.201187 492789.6875 222.186218 126265.648438 236.212112 140317.609375 237.194855 553583.8125 238.178375 96779.359375 238.227493 4157056.5 239.187027 198053.8125 239.211426 4556199.0 240.19548 21856700.0 257.221741 208279.125 265.191193 291907.65625 281.266479 111133.359375 282.185547 185592.515625 282.217224 4673582.5 282.243896 100147.46875 282.249908 174193.78125 283.285431 1943945.75 309.264832 679123.25 310.247925 212434.453125 327.19458 534005.4375 327.210175 390329.9375 327.275024 86443176.0 327.33728 402220.5 327.355835 692593.875 327.378784 269688.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354730 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(C)CCC=C(C)C INCHI=InChI=1S/C17H34N4O2/c1-13(2)8-6-9-14(3)12-21(5)17(19-4)20-11-7-10-15(18)16(22)23/h8,14-15H,6-7,9-12,18H2,1-5H3,(H,19,20)(H,22,23)/t14?,15-/m0/s1 INCHIAUX=DVNQZROCSJLOBF-LOACHALJSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1184 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354730 SCANS=11703 55.62796 41973.949219 57.070278 53070.976562 69.070663 1411196.5 70.062233 89692.054688 70.065887 1596290.875 71.061127 307430.34375 72.04496 106125.515625 72.078003 58412.679688 72.081528 1009497.9375 80.176811 55440.074219 81.817749 89512.859375 83.085991 404405.40625 84.081413 97697.765625 88.087479 5444697.0 88.092201 71829.679688 92.547928 64896.476562 92.553238 173483.625 97.076523 469881.0 98.060226 193755.296875 112.086357 55143.898438 113.071167 749515.5625 115.086723 382249.0 116.062927 110442.609375 116.070824 1945380.5 116.078957 103955.867188 125.132149 75187.648438 128.070236 148137.5625 128.436401 50765.9375 140.11792 157044.109375 140.143494 93576.46875 141.102158 590085.5625 142.133896 1423271.25 142.158783 1016477.875 145.848938 59439.425781 152.256729 61653.433594 158.092667 109935.023438 158.128647 6439207.5 164.650497 59704.195312 186.123428 680242.75 194.190323 1223416.875 196.205856 6139494.5 221.201202 209909.6875 236.210938 72189.25 237.195435 261806.71875 238.227432 1972509.875 239.211411 1865523.375 240.195435 8596807.0 265.189819 57989.277344 282.217255 1693757.125 283.284912 663569.5625 309.263916 215413.015625 324.754333 66056.007812 327.19519 235635.640625 327.274963 32245040.0 327.356201 213540.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016354731 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2,6-Dimethyl-5-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC(C)CCC=C(C)C INCHI=InChI=1S/C17H34N4O2/c1-13(2)8-6-9-14(3)12-21(5)17(19-4)20-11-7-10-15(18)16(22)23/h8,14-15H,6-7,9-12,18H2,1-5H3,(H,19,20)(H,22,23)/t14?,15-/m0/s1 INCHIAUX=DVNQZROCSJLOBF-LOACHALJSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:638 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354731 SCANS=11704 51.870491 80451.210938 55.055161 135308.9375 57.070862 239030.5 57.463161 95165.140625 62.204208 88448.867188 65.086311 75820.492188 66.686783 93211.070312 69.070663 3671189.75 69.073563 92635.320312 70.062119 249213.234375 70.06591 3954277.0 70.069153 63228.902344 71.061111 718773.8125 72.04493 142721.03125 72.081528 2645740.75 78.001762 90831.492188 81.817497 120649.859375 83.086212 1133183.75 84.08139 222027.796875 88.076187 149332.8125 88.087486 14592760.0 92.552719 190507.1875 97.076477 874739.1875 98.060127 464260.375 112.087227 101431.09375 113.071213 1760295.5 114.055557 213178.171875 114.102638 148682.21875 115.086853 1145281.625 116.063568 65331.871094 116.070793 4048606.25 116.079033 193557.859375 125.071007 94976.40625 125.132713 324552.34375 128.070618 420556.71875 140.117676 528156.0 140.143799 166879.671875 141.102173 1715227.875 142.122787 118401.578125 142.133911 2958425.25 142.158844 2758209.75 158.092545 396620.21875 158.128677 16115895.0 168.113174 265092.15625 184.133652 195906.859375 186.123566 1606309.0 194.174759 89050.453125 194.190216 3415660.75 196.205902 15047190.0 198.279221 106297.289062 221.201187 492789.6875 222.186218 126265.648438 236.212112 140317.609375 237.194855 553583.8125 238.178375 96779.359375 238.227493 4157056.5 239.187027 198053.8125 239.211426 4556199.0 240.19548 21856700.0 257.221741 208279.125 265.191193 291907.65625 281.266479 111133.359375 282.185547 185592.515625 282.217224 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LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354732 SCANS=11705 55.018879 44023.464844 55.055222 179958.640625 56.050282 84932.117188 57.068138 32729.806641 57.070751 633825.9375 58.509899 84838.007812 58.99575 444188.09375 63.54285 71454.640625 64.600594 31479.041016 65.217247 30095.814453 67.055023 251552.640625 68.04657 42287.011719 68.050171 737594.75 68.053627 58887.457031 69.034492 39878.976562 69.070663 10436361.0 69.073624 187026.484375 69.076653 136503.890625 70.065804 275492.65625 76.022278 958056.125 78.095917 33714.464844 79.055054 48428.0625 80.050201 74904.882812 81.07045 604954.1875 83.086143 3215786.25 84.034531 61495.363281 84.044983 11459800.0 84.055443 52106.914062 84.081551 57725.371094 85.029007 697416.5625 86.060593 1417915.125 86.064583 21063.119141 86.276688 31677.728516 86.985977 30863.046875 86.990501 853783.6875 86.995377 73115.578125 87.044647 67741.179688 88.039963 137615.984375 92.552383 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135628.859375 142.032852 11019116.0 142.049759 45262524.0 142.067673 254627.953125 142.073044 334161.0625 142.093643 41054.851562 142.158966 1791910.875 144.04863 44231.949219 146.026962 43774.5 148.060257 211332.1875 152.016006 58025.671875 152.106781 778627.125 156.06546 596409.3125 156.101868 116195.53125 158.026245 60066.226562 160.060226 201010.09375 166.122559 404417.03125 170.02681 589126.9375 170.080887 439435.1875 170.117416 112411.40625 172.042282 169054.53125 180.151047 55542.007812 180.1745 2780884.5 180.186996 65817.265625 184.096985 812665.3125 187.053284 126541.335938 187.992828 54764.328125 188.002792 154342.90625 188.037445 26721600.0 188.06456 136470.703125 188.072937 185652.9375 190.053391 209041.015625 198.022491 78296.523438 198.112274 341567.9375 205.063782 125371.546875 206.04834 156523.09375 208.169373 9716070.0 215.048401 124623.203125 216.032196 2368767.5 226.179855 6040560.5 233.058731 672506.5625 233.993515 208582.84375 234.042816 38332672.0 234.080582 209450.9375 234.091965 260030.953125 236.163849 84409.070312 245.058289 111632.914062 251.069443 997381.875 254.174683 24934648.0 254.229919 179223.578125 272.185272 2040365.125 273.130737 51725.417969 289.39151 42508.601562 297.217468 44604.632812 311.178131 305511.5625 329.188751 9849804.0 329.269745 62261.0625 341.207825 48808.433594 357.183197 867618.5625 375.038086 71705.921875 375.094208 322551.75 375.194275 56509812.0 375.271912 489155.03125 375.292358 462674.21875 375.320282 144239.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016354733 PEPMASS=304.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C15H29NO5/c1-10(2)5-4-6-11(3)7-16-12(8-17)14(20)15(21)13(19)9-18/h5,8,11-16,18-21H,4,6-7,9H2,1-3H3/t11?,12-,13+,14+,15+/m0/s1 INCHIAUX=KLNSRWBSDWGRRW-ADSKKKOISA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354733 SCANS=11706 53.039581 5323.67334 55.055199 36168.867188 55.057449 4711.428711 56.050461 14806.147461 57.070789 74859.289062 58.06591 5165.75293 60.0453 75347.984375 67.054932 23590.984375 68.050362 12137.239258 69.034248 22284.5 69.067909 37145.847656 69.070679 1184710.125 69.085663 4981.637207 70.065941 17155.650391 71.08638 5513.197266 71.548843 30485.068359 72.041283 12735.514648 72.045143 190135.921875 73.011688 6263.308105 73.02935 6988.01123 73.572357 4505.667969 73.92437 5716.798828 74.060692 25442.119141 75.026863 9938.243164 79.055008 8228.123047 80.050079 13457.31543 81.034363 11067.709961 81.066116 10518.121094 81.070549 141596.8125 83.086159 347099.8125 84.045021 127767.742188 84.081429 15796.925781 85.028999 100503.054688 86.060547 38750.722656 86.686333 5016.974121 87.044708 6271.321289 90.055542 9765.719727 92.552696 19244.320312 93.070709 8844.546875 94.065804 6169.830078 95.086098 39807.183594 96.044838 60762.875 96.081421 6129.570312 97.028816 54115.4375 98.060493 60332.894531 98.096909 21667.658203 99.044403 21894.953125 100.039841 5839.529785 102.055458 28355.466797 103.819077 6231.638184 107.085876 7463.535645 109.10157 10488.992188 110.06031 10753.488281 110.096939 7864.825195 111.044281 9589.066406 112.076202 6390.487793 112.112473 10815.003906 114.054909 34682.445312 115.038979 28243.777344 116.070534 14464.597656 121.101303 14892.258789 122.096947 9205.376953 123.116982 614208.5 124.112228 44891.125 125.132683 80183.90625 126.055069 121234.640625 127.038986 69417.875 128.070724 24154.255859 128.107132 20711.744141 128.980713 6526.357422 132.065674 8189.166992 135.117142 8001.27002 136.112396 8906.81543 138.127762 39242.707031 140.070419 8555.27832 140.107178 40301.945312 140.143326 18118.269531 142.15892 94520.304688 144.048187 7905.687988 144.053833 10358.25 144.065491 317155.71875 145.031631 18196.058594 145.049454 27304.361328 145.100189 5476.587402 146.081467 14296.439453 150.127899 21626.626953 152.143341 52309.914062 154.122986 6875.032715 154.158997 78412.84375 156.066071 16083.998047 158.06926 7143.536621 158.080917 42085.925781 158.092453 6459.449707 160.570358 6168.429199 162.061981 13662.441406 162.065979 11010.005859 162.076004 535767.5 162.127731 15670.556641 163.130402 8077.030762 164.091751 22823.25 166.159576 10900.134766 168.175049 14203.30957 174.075592 35078.878906 176.075943 10286.110352 176.091599 196866.265625 176.143265 13644.791992 178.158997 44570.921875 180.139343 7749.747559 180.174591 78516.34375 181.177597 9931.321289 182.154266 15786.787109 184.15242 7832.021973 184.16954 303958.96875 184.186584 8855.27832 192.175629 9751.737305 194.154114 15068.981445 196.169525 637171.625 196.206207 7575.165527 197.209183 8055.638672 204.174683 9254.783203 208.169617 184437.859375 210.184937 14608.509766 212.128769 19875.279297 216.121826 10380.835938 220.169205 80091.382812 222.186829 27230.400391 224.163391 11121.723633 226.179901 41162.980469 230.138474 98224.476562 230.1604 4312.716797 232.170013 15366.176758 238.179962 37838.023438 240.196426 23179.595703 244.190796 8339.395508 250.179718 175532.28125 258.203949 9356.801758 268.190521 590615.5 286.058685 10776.416992 286.134003 80513.015625 286.201019 13104630.0 286.267731 79484.1875 286.324463 14096.586914 304.211426 2116684.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354734 PEPMASS=432.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C19H33N3O6S/c1-12(2)5-4-6-13(3)9-20-14(19(27)28)7-8-16(23)22-15(11-29)18(26)21-10-17(24)25/h5,13-15,20,29H,4,6-11H2,1-3H3,(H,21,26)(H,22,23)(H,24,25)(H,27,28) INCHIAUX=SWNPGEUUBFNDTN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354734 SCANS=11707 54.684509 39218.140625 55.05534 62487.785156 57.07069 179839.546875 58.996021 121720.695312 61.807869 41755.363281 64.915657 47440.546875 68.050217 229338.21875 69.070671 2257088.75 69.073593 37078.300781 69.074547 51622.691406 76.022263 1992256.25 76.02581 29947.330078 76.039978 77206.46875 76.742172 46442.265625 83.086197 736025.3125 84.039864 61811.359375 84.045013 2365287.75 84.048897 48328.902344 86.188957 50610.519531 86.990631 95766.320312 88.022232 63910.605469 92.5485 237057.109375 92.555077 203236.96875 96.044724 143817.84375 98.060379 547025.0625 100.678703 44061.570312 102.055199 96860.976562 114.038094 167367.796875 114.055229 6019741.0 116.008507 90900.046875 116.016678 2004123.75 121.348732 47845.792969 123.116913 239718.234375 125.132584 496279.6875 130.049911 7656911.0 142.032501 7303996.5 142.049759 14976554.0 142.158981 696440.5625 144.011337 1832957.625 145.06041 56691.960938 151.609039 45860.078125 156.065613 150066.90625 160.060287 191584.734375 162.011215 123783.195312 162.021774 7335061.5 166.122513 59978.652344 170.026901 3825343.0 170.081238 138565.8125 179.04834 7890451.0 180.174881 521608.34375 184.097015 319152.625 187.053711 61214.246094 188.037613 855090.9375 188.055237 157630.375 198.112289 130971.648438 199.053268 1299773.25 208.169601 471496.0625 215.047394 70201.984375 216.032806 214329.515625 226.179779 861103.625 227.04837 722599.75 233.058929 331064.96875 245.058792 7688258.0 254.174744 12645081.0 255.04245 53200.855469 270.151489 90777.804688 273.05365 1242438.5 273.081696 96202.226562 291.064117 6021710.0 308.089447 70158.8125 311.178619 144561.359375 329.187927 84074.617188 357.183533 1506546.25 368.199341 151438.296875 375.192322 114849.023438 386.208405 68319.90625 414.204742 373280.0 432.216064 16272324.0 432.264069 193917.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354735 PEPMASS=260.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-10(2)5-4-6-11(3)9-14-12(7-8-17)13(15)16/h5,11-12,14,17H,4,6-9H2,1-3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=OKGWQEJSVIRHPB-KIYNQFGBSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354735 SCANS=11708 55.054878 7935.52832 57.070461 7665.081055 58.065941 4557.597656 58.995621 6224.886719 61.011299 5192.306641 63.681591 2074.018311 65.040611 2702.724365 67.054947 3516.022949 69.070648 167345.046875 69.074173 4499.934082 69.534691 2396.347656 73.065224 3451.7146 75.027008 213185.25 75.033127 3654.245605 76.021881 6255.163574 76.076447 13425.660156 76.731827 2547.615234 81.070183 4985.927246 81.347733 2052.045654 83.086128 52925.117188 86.096527 3453.404053 86.99044 20166.662109 88.076233 16195.291992 90.037201 2286.936035 95.085327 2795.428223 97.101112 10602.219727 101.042137 3061.828613 104.053223 292219.125 104.059792 8224.467773 104.06311 3996.464111 109.076408 4943.374512 118.997803 2562.175781 119.00782 3483.179688 119.016243 55451.761719 119.05249 3975.463867 121.10099 3445.308838 123.11676 26338.884766 125.132439 14566.080078 127.111359 9856.802734 129.126251 3220.302246 136.042465 68330.453125 136.078827 20999.607422 140.142746 2627.118896 142.158951 38526.394531 144.083145 5077.470215 148.042465 4914.988281 152.070206 5456.632324 154.158585 5252.635742 157.103867 4791.616211 160.077576 2647.254639 164.06955 7145.088867 166.085968 20895.802734 170.188919 2378.893066 176.070511 11755.556641 177.07785 2862.607178 177.701767 2112.580811 178.085449 7563.000488 180.101379 3646.89209 182.684296 2620.87915 183.714554 2478.131348 190.069412 3423.035889 190.085938 61925.960938 191.094025 26556.099609 192.100998 8364.581055 200.146729 55427.878906 200.200638 66258.070312 201.091446 2867.595215 203.093353 3836.765137 204.101868 37828.355469 214.120926 3514.016846 214.161316 3625.524902 215.141327 3797.050537 216.101669 3284.046875 217.108047 8640.515625 218.116867 17688.447266 221.161087 6697.769043 226.181488 2807.966553 228.138824 3000.499023 228.17659 10393.520508 228.232071 28415.347656 230.116943 27219.941406 230.153854 2932.47168 232.131638 5735.437012 233.124557 3798.897461 243.137772 10242.368164 244.133102 12093.352539 244.168686 5897.443359 245.139771 17834.972656 245.171982 110679.703125 260.163635 1440678.625 260.200745 495050.59375 260.228027 16874.054688 260.256897 120558.734375 260.285645 4095.006104 END IONS BEGIN IONS TITLE=CCMSLIB00016354736 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-10(2)5-4-6-11(3)9-14-12(7-8-17)13(15)16/h5,11-12,14,17H,4,6-9H2,1-3H3,(H,15,16)/t11?,12-/m0/s1 INCHIAUX=OKGWQEJSVIRHPB-KIYNQFGBSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354736 SCANS=11709 52.49794 19973.570312 54.85339 22472.765625 55.055191 135003.96875 56.050388 60739.535156 56.609241 16478.458984 57.070728 210390.484375 58.794418 18035.03125 60.284409 17704.994141 65.041191 31761.394531 67.055023 79352.234375 69.054047 19111.001953 69.070671 4398881.0 73.01133 53751.0625 81.070709 74052.15625 83.086151 1197629.125 88.022118 233000.625 88.040039 32914.5 89.025688 31283.677734 90.01796 588229.9375 90.023529 38360.371094 90.031883 29577.699219 90.037781 1688982.875 90.043518 38863.4375 92.033546 24053.648438 92.553299 35197.269531 96.092644 24468.421875 98.097343 38066.511719 102.037643 190002.71875 102.055733 31972.605469 104.053337 101529.734375 108.696693 22894.632812 118.032288 607383.0 118.040421 48292.984375 119.016602 29201.027344 123.109283 21104.234375 123.116982 777216.6875 124.120277 84784.8125 125.114761 21075.322266 125.124092 48475.0 125.132622 360597.375 132.500488 21380.568359 134.016586 30870.136719 134.027054 984094.875 135.030777 154044.890625 136.011719 36501.953125 136.014664 32863.953125 136.022766 2078364.5 136.031021 162457.359375 136.042465 1836974.75 138.038239 87128.523438 141.151733 45611.097656 142.159225 73479.3125 145.032104 50605.980469 148.042374 188977.609375 158.099396 155680.828125 159.047333 34910.09375 169.178299 32327.484375 180.174759 56244.21875 191.16185 22378.876953 197.135437 39371.941406 204.105682 99057.242188 214.162201 2899730.25 242.120621 81407.71875 242.156158 121934.773438 260.137848 64689.363281 260.167694 14334666.0 260.212769 76974.132812 260.223694 83363.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016354737 PEPMASS=157.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNN INCHI=InChI=1S/C9H20N2/c1-8(2)5-4-6-9(3)7-11-10/h5,9,11H,4,6-7,10H2,1-3H3 INCHIAUX=RIVYRERVCYNZQN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354737 SCANS=11710 53.2257 1655.576294 58.066021 21379.169922 69.070732 3648.213379 72.081642 9115.962891 73.084793 1851.550171 86.09684 4656.140625 90.584846 1732.28894 92.54882 4655.349609 92.554787 2970.327637 100.112549 39933.515625 112.112373 111893.21875 125.738312 1992.018555 140.12056 3985.614502 140.12561 8066.863281 140.143295 843076.3125 140.165771 6558.969727 157.114243 2321.004639 157.134781 5199.674805 157.169891 1401566.125 157.190918 6504.06543 157.196854 9395.194336 END IONS BEGIN IONS TITLE=CCMSLIB00016354738 PEPMASS=250.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C15H27N3/c1-13(2)6-5-7-14(3)11-18(4)9-8-15-10-16-12-17-15/h6,10,12,14H,5,7-9,11H2,1-4H3,(H,16,17) INCHIAUX=YZBXKBKKOKSIAR-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354738 SCANS=11711 50.802662 431116.15625 51.908852 378393.59375 55.93034 425705.6875 56.050369 774873.0625 61.171619 467726.5 62.555698 1585020.375 68.050247 956329.0625 69.070587 4630246.0 81.07048 1789147.75 90.218567 474816.125 92.551323 1911926.0 95.085533 1337981.375 96.069321 1080391.25 97.063698 824761.5 97.076477 200513584.0 98.09687 1705190.375 106.65451 505454.375 109.076309 97922504.0 109.091927 764487.125 112.112343 1862037.25 123.116913 9516569.0 124.087044 547025.125 126.102654 32134314.0 141.56366 554169.0625 154.146332 1088082.875 154.15889 27893964.0 162.829239 537686.5625 248.212006 4255559.0 250.127975 679469.625 250.158463 1424255.125 250.17366 4904651.5 250.184174 3835883.75 250.227463 650778112.0 250.270432 3352998.75 250.281631 4938832.0 250.312256 989575.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016354739 PEPMASS=294.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C16H27N3O2/c1-12(2)6-5-7-13(3)9-18-15(16(20)21)8-14-10-17-11-19(14)4/h6,10-11,13,15,18H,5,7-9H2,1-4H3,(H,20,21)/t13?,15-/m0/s1 INCHIAUX=RNONHAMSUMLNHI-WUJWULDRSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354739 SCANS=11712 51.181339 356539.875 54.65332 453261.90625 56.05043 735962.0 62.500629 443304.40625 62.55603 671382.125 64.005302 407178.53125 68.182289 494230.40625 69.070709 2278700.0 73.55307 746350.0625 81.045418 614825.6875 81.070396 2335020.5 83.060997 25176590.0 83.086121 666141.375 87.249207 457915.0625 92.548576 981324.0625 92.554581 995244.6875 95.060806 2508213.75 95.086243 745781.8125 96.062477 1384403.0 96.068672 42368760.0 96.075043 752518.0625 97.063583 1022046.5 97.076492 184771280.0 98.096916 4175502.5 99.092216 685718.0625 102.99913 667943.3125 109.076347 137056608.0 110.071609 7867420.0 112.112457 1969037.125 123.055077 716276.4375 123.116951 10541667.0 124.087044 61294524.0 125.070992 5608682.5 125.080978 629005.5 125.094849 44378760.0 125.108276 827157.75 126.102654 9972317.0 128.079636 509588.6875 135.05484 580138.0625 136.593353 576129.5 141.065643 4342502.0 153.065735 44516128.0 154.14595 866231.25 154.158905 26774022.0 168.174469 4805155.5 172.218323 525762.0 192.174652 1293128.25 198.149429 1499023.125 209.201324 1820240.0 243.967392 547794.125 248.211227 569539.9375 250.173813 2056493.25 250.227509 288420000.0 250.269913 1214574.875 250.281555 2486541.75 276.207062 9719967.0 294.148071 2020543.5 294.163452 1648454.75 294.217255 380332352.0 294.285706 2535141.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354740 PEPMASS=216.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC(C)CCC=C(C)C INCHI=InChI=1S/C12H25NS/c1-11(2)6-5-7-12(3)10-13-8-9-14-4/h6,12-13H,5,7-10H2,1-4H3 INCHIAUX=GQQBTMNJUMMYCT-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354740 SCANS=11713 58.995861 812227.625 60.003632 564496.9375 61.667919 442968.96875 69.070679 3057847.75 75.015793 922013.625 75.018303 1672596.375 75.027008 348949056.0 75.043823 678848.4375 82.260719 465879.59375 91.81929 569065.8125 92.549828 1387499.5 92.555054 967846.75 94.145493 490097.625 121.732849 508850.90625 133.423294 620608.75 158.512421 594223.5625 168.174286 4324984.5 186.576126 565651.4375 191.211365 698089.3125 192.320343 513578.8125 216.177902 115222856.0 218.571167 661771.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016354741 PEPMASS=255.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCC(C)CCC=C(C)C INCHI=InChI=1S/C15H30N2O/c1-13(2)8-7-9-14(3)12-16-10-5-6-11-17-15(4)18/h8,14,16H,5-7,9-12H2,1-4H3,(H,17,18) INCHIAUX=IXSXATBJPMWJIR-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:391 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354741 SCANS=11714 50.10416 211640.765625 52.95504 231924.171875 53.337009 240243.625 55.055191 419841.21875 63.809921 416001.34375 69.070641 6226678.0 72.045097 4341215.5 72.077667 245231.015625 72.081497 7259048.0 72.084877 232297.265625 76.87619 239787.671875 83.086151 1794879.625 92.549454 426327.71875 92.554298 447500.65625 114.091599 76984104.0 128.283218 262345.75 131.11792 6363696.5 142.158936 1910111.5 143.117905 410052.1875 196.187698 509175.4375 196.205978 13820422.0 209.208588 295866.6875 227.802597 320394.9375 238.215958 1192277.375 255.186798 1893714.125 255.200165 738008.0625 255.242722 255352480.0 255.298264 1761097.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354742 PEPMASS=200.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCO INCHI=InChI=1S/C12H25NO/c1-11(2)6-4-7-12(3)10-13-8-5-9-14/h6,12-14H,4-5,7-10H2,1-3H3 INCHIAUX=NHACLIDNGLDUMN-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354742 SCANS=11715 50.0495 103552.734375 52.099361 7580.165527 53.003021 20759.644531 53.039421 23793.845703 54.193729 6565.337891 55.052631 23418.671875 55.055012 303119.5625 57.068001 18129.638672 57.07074 300692.8125 57.073559 13632.418945 57.075161 9933.0 58.06599 1434743.75 59.146969 8349.571289 59.906502 7226.864746 67.051689 5351.481445 67.055023 200495.484375 67.058357 14662.873047 69.055908 16851.732422 69.060532 31838.814453 69.062737 101096.59375 69.064629 67390.976562 69.070648 13600623.0 69.078438 99565.460938 69.080597 30664.957031 69.082993 15679.761719 69.087578 20100.708984 70.066162 42315.113281 71.086319 36967.671875 72.081627 30720.720703 74.060677 55091.058594 75.069153 15545.620117 76.067284 53547.53125 76.076393 8360622.0 76.083527 46436.804688 76.085411 54927.125 76.09079 14145.869141 76.095779 15278.928711 81.070343 106601.257812 83.086143 3969524.75 83.096222 16821.232422 84.081322 20551.976562 85.101852 21417.996094 88.076157 242450.28125 92.55307 33696.097656 95.085831 15354.631836 97.101486 43207.613281 98.096764 103620.046875 102.091713 34267.722656 112.11216 14466.670898 116.107384 43320.183594 123.116837 123778.375 125.132607 453615.4375 125.1418 17137.40625 126.128273 54799.167969 130.122543 12284.500977 142.159378 31335.902344 144.138168 637280.25 154.158554 201860.734375 156.1745 609753.8125 182.190338 640111.375 200.106903 30873.763672 200.127777 74463.609375 200.150146 170137.09375 200.161423 392643.4375 200.169876 273458.875 200.20076 69846744.0 200.230759 423031.375 200.23941 427271.15625 200.250656 187409.125 200.262009 94117.25 200.284317 58449.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354743 PEPMASS=213.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNCCCCN INCHI=InChI=1S/C13H28N2/c1-12(2)7-6-8-13(3)11-15-10-5-4-9-14/h7,13,15H,4-6,8-11,14H2,1-3H3 INCHIAUX=SGNRFIBCQSPFHK-UHFFFAOYSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354743 SCANS=11716 55.05537 13403.726562 56.207161 12800.670898 57.07066 18992.970703 57.314331 12331.580078 69.070633 308699.1875 70.06617 19557.746094 71.98278 19246.933594 72.081497 6116315.5 72.089844 46788.609375 72.986328 16260.619141 83.08606 103694.6875 84.081558 19004.458984 85.851143 12587.543945 86.015121 13654.116211 92.547897 29733.273438 92.554382 62980.1875 105.920197 13568.103516 125.13279 38746.234375 140.143036 29306.183594 142.15892 285999.625 196.168808 35801.179688 196.205841 6341438.5 213.232224 3239435.5 225.184265 16676.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016354744 PEPMASS=286.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H27NO2S/c1-5-9-19-11-14(15(17)18)16-10-13(4)8-6-7-12(2)3/h5,7,13-14,16H,1,6,8-11H2,2-4H3,(H,17,18)/t13?,14-/m0/s1 INCHIAUX=VXCUCRSIDTXSMZ-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354744 SCANS=11717 50.302849 19420.117188 57.070839 24993.746094 58.634819 18916.279297 62.493229 20142.726562 69.067253 31709.316406 69.070679 380992.53125 73.011391 2900336.25 73.01474 28286.201172 73.01577 29769.75 73.232964 22710.171875 79.657501 22199.789062 83.086082 81950.664062 88.040031 29877.539062 92.553009 31472.962891 93.054031 20711.357422 99.026489 38151.15625 102.362602 20186.439453 118.439636 23467.904297 123.117073 71781.898438 125.132637 50452.042969 142.158905 401867.90625 145.008179 38251.773438 145.031693 7825499.0 154.159286 56936.171875 162.057846 73078.742188 198.131424 158624.265625 199.413635 24097.53125 200.146133 28195.0 212.164719 104343.265625 236.364151 31212.9375 244.136841 112424.851562 286.13681 35094.507812 286.183105 2403379.25 286.229004 39141.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016354745 PEPMASS=286.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2,6-Dimethyl-5-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H27NO2S/c1-5-9-19-11-14(15(17)18)16-10-13(4)8-6-7-12(2)3/h5,7,13-14,16H,1,6,8-11H2,2-4H3,(H,17,18)/t13?,14-/m0/s1 INCHIAUX=VXCUCRSIDTXSMZ-KZUDCZAMSA-N PUBMED=2,6-Dimethyl-5-heptenal_Amine_batch5_P5_C6.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354745 SCANS=11718 55.509708 134679.96875 55.926701 134575.703125 57.07074 411305.9375 58.995739 219865.703125 60.226799 138483.171875 65.224403 146901.65625 69.070641 4492877.5 73.011368 35571072.0 81.034363 131823.640625 81.070343 166847.109375 83.086273 1429780.125 86.99044 321732.5625 88.03981 287257.6875 91.507896 140150.875 92.54879 507874.875 92.55481 340367.25 96.896202 158380.78125 99.026642 614705.875 101.512833 163191.09375 123.117043 1007247.1875 124.112503 334022.5625 125.132492 507648.0 140.143188 315346.84375 142.158997 4671751.0 145.008102 713854.0 145.031677 89354448.0 145.055618 562693.6875 152.191101 188445.421875 154.158981 727482.875 156.101959 186164.546875 162.058624 1191702.5 187.483566 156833.1875 198.130737 1808336.25 200.14682 416077.8125 212.164032 1603017.125 240.177094 380815.0625 244.136673 1102961.0 286.183014 29463598.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354746 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18(20)21/h17,19H,3-16H2,1-2H3,(H,20,21) INCHIAUX=FZNGMBDMKXKPSU-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354746 SCANS=11719 56.049671 39960.09375 57.06995 484240.40625 57.07299 95986.085938 58.06506 431754.03125 58.068192 96240.53125 63.56921 60519.421875 68.282738 23055.044922 71.085297 588716.0625 71.089493 69264.671875 71.091904 32446.121094 72.080627 26914.794922 73.010429 22756.607422 75.070023 60422.835938 75.073952 44417.507812 85.100693 508143.34375 90.036598 94512.296875 90.054428 1219743.5 92.552193 122335.34375 104.051964 99725.109375 104.058067 25463.738281 109.256416 30342.591797 116.070572 25068.46875 128.070114 57761.699219 133.084625 37369.890625 226.251099 28790.246094 238.252396 85095.539062 240.268234 166431.421875 254.181595 34436.0 254.213333 70357.601562 254.2285 224332.765625 254.283844 33425660.0 254.326981 169336.125 254.339325 224084.078125 254.899765 30307.65625 266.28479 304142.40625 272.217163 17412.388672 272.240234 1342805.0 282.279449 30833.345703 300.159027 54254.996094 300.198578 109033.984375 300.218628 143177.75 300.234253 414093.28125 300.289764 39110176.0 300.361298 226267.703125 300.380798 84134.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016354747 PEPMASS=300.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C18H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18(20)21/h17,19H,3-16H2,1-2H3,(H,20,21) INCHIAUX=FZNGMBDMKXKPSU-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354747 SCANS=11720 57.070801 1082562.875 58.06601 922864.75 62.48365 56168.941406 63.569931 129877.242188 68.964569 62050.445312 69.923767 63578.792969 71.086273 1131058.375 73.508873 61538.789062 75.070663 198911.71875 79.97863 65422.621094 82.33773 58753.359375 85.101692 836232.875 88.801628 65420.566406 90.055542 2270329.5 92.549026 223377.078125 92.555237 154050.171875 152.239258 89716.789062 238.599152 83198.648438 254.228867 360051.25 254.283905 60322388.0 254.326706 285054.46875 254.339508 399499.40625 300.218353 566039.375 300.232605 450613.34375 300.289337 78742080.0 300.345917 368668.28125 300.360535 572165.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354748 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-19(20(26)27)16-15-18-25-21(22)23/h19,24H,2-18H2,1H3,(H,26,27)(H4,22,23,25) INCHIAUX=FCYGLBRSLDQKTI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354748 SCANS=11721 54.60915 168624.359375 57.070728 187338.375 60.053421 313135.28125 60.05648 11352954.0 63.163601 157080.671875 64.721611 166957.359375 70.065887 14214215.0 70.069229 181601.015625 70.577621 210146.96875 71.049461 209700.1875 71.08622 199284.296875 72.077766 283745.71875 72.081543 4438672.0 81.575073 275106.34375 84.081383 1178407.75 85.101692 191209.0 89.318817 184741.203125 92.548943 402971.75 92.554153 420612.53125 96.336166 330393.0625 97.076424 2478514.25 98.06031 1978188.875 109.51664 174806.953125 112.087196 14098513.0 112.093277 171900.65625 113.07119 2423015.0 114.102821 25131904.0 114.108948 409282.46875 116.070778 8102154.5 130.097473 16133709.0 140.081665 602995.75 141.065552 635248.875 148.294556 219713.5625 158.092255 30009086.0 228.268967 1830068.125 243.634384 234428.34375 278.225128 245043.796875 280.299438 50752000.0 280.363068 292356.0 282.315125 66025876.0 307.312103 480981.6875 308.294464 1009653.625 322.320618 574718.0 324.337646 1007772.0625 325.320709 2933249.0 326.225067 823826.625 326.30484 120677400.0 339.347778 1883704.25 341.362976 3947220.25 343.333191 264125.96875 351.302551 339623.875 355.635559 206168.015625 367.342987 4652329.0 368.326569 4882210.0 385.220734 438928.5 385.249786 1371261.25 385.27063 1078902.625 385.353119 189539264.0 385.435333 1032305.375 385.456146 1261560.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354749 PEPMASS=385.354 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-19(20(26)27)16-15-18-25-21(22)23/h19,24H,2-18H2,1H3,(H,26,27)(H4,22,23,25) INCHIAUX=FCYGLBRSLDQKTI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:4583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354749 SCANS=11722 51.477951 2240.503906 60.056438 6195.680664 70.065826 10858.605469 70.069099 1820.952637 72.08149 4689.081543 74.044571 2401.803223 84.874809 2231.9646 92.554314 2890.65918 112.087433 12785.042969 114.102913 15686.430664 115.032593 16915.882812 116.070709 6718.850586 130.097336 8017.549805 145.179855 2143.861084 148.042709 3136.856689 158.092163 25726.253906 175.053619 14389.195312 223.363129 2682.10376 240.268188 40341.472656 280.299591 32846.359375 282.315216 42787.453125 298.255371 2942.253418 326.305084 79371.882812 339.347961 3532.700684 341.363037 2858.548096 358.27597 8910.270508 385.287384 212312.375 385.350159 153774.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016354750 PEPMASS=385.353 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-21(23)25-18-15-16-19(22)20(26)27/h19H,2-18,22H2,1H3,(H,26,27)(H3,23,24,25) INCHIAUX=GBEVTLSAIXNOCD-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354750 SCANS=11723 54.60915 168624.359375 57.070728 187338.375 60.053421 313135.28125 60.05648 11352954.0 63.163601 157080.671875 64.721611 166957.359375 70.065887 14214215.0 70.069229 181601.015625 70.577621 210146.96875 71.049461 209700.1875 71.08622 199284.296875 72.077766 283745.71875 72.081543 4438672.0 81.575073 275106.34375 84.081383 1178407.75 85.101692 191209.0 89.318817 184741.203125 92.548943 402971.75 92.554153 420612.53125 96.336166 330393.0625 97.076424 2478514.25 98.06031 1978188.875 109.51664 174806.953125 112.087196 14098513.0 112.093277 171900.65625 113.07119 2423015.0 114.102821 25131904.0 114.108948 409282.46875 116.070778 8102154.5 130.097473 16133709.0 140.081665 602995.75 141.065552 635248.875 148.294556 219713.5625 158.092255 30009086.0 228.268967 1830068.125 243.634384 234428.34375 278.225128 245043.796875 280.299438 50752000.0 280.363068 292356.0 282.315125 66025876.0 307.312103 480981.6875 308.294464 1009653.625 322.320618 574718.0 324.337646 1007772.0625 325.320709 2933249.0 326.225067 823826.625 326.30484 120677400.0 339.347778 1883704.25 341.362976 3947220.25 343.333191 264125.96875 351.302551 339623.875 355.635559 206168.015625 367.342987 4652329.0 368.326569 4882210.0 385.220734 438928.5 385.249786 1371261.25 385.27063 1078902.625 385.353119 189539264.0 385.435333 1032305.375 385.456146 1261560.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354751 PEPMASS=385.354 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Pentadecanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C21H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-24-21(23)25-18-15-16-19(22)20(26)27/h19H,2-18,22H2,1H3,(H,26,27)(H3,23,24,25) INCHIAUX=GBEVTLSAIXNOCD-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:4583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354751 SCANS=11724 51.477951 2240.503906 60.056438 6195.680664 70.065826 10858.605469 70.069099 1820.952637 72.08149 4689.081543 74.044571 2401.803223 84.874809 2231.9646 92.554314 2890.65918 112.087433 12785.042969 114.102913 15686.430664 115.032593 16915.882812 116.070709 6718.850586 130.097336 8017.549805 145.179855 2143.861084 148.042709 3136.856689 158.092163 25726.253906 175.053619 14389.195312 223.363129 2682.10376 240.268188 40341.472656 280.299591 32846.359375 282.315216 42787.453125 298.255371 2942.253418 326.305084 79371.882812 339.347961 3532.700684 341.363037 2858.548096 358.27597 8910.270508 385.287384 212312.375 385.350159 153774.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016354752 PEPMASS=343.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-17(19(23)24)16-18(20)22/h17,21H,2-16H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=XHRVZJZDBDEWGB-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:864 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354752 SCANS=11725 53.393009 50622.332031 55.82843 52500.6875 57.070831 286033.15625 60.045269 1167246.875 62.65509 56995.0 70.065826 225200.375 71.086273 549488.5 74.024391 246566.78125 83.086067 105933.140625 84.081192 60749.328125 85.101624 615160.4375 85.822639 93529.96875 87.056038 84392.109375 88.039864 10418215.0 92.548958 192907.4375 95.146103 67866.09375 99.117317 116750.546875 101.071747 95370.84375 111.116379 91244.523438 116.034348 178373.171875 116.070847 295141.5 133.060898 105930.492188 147.605072 72578.265625 150.978638 60867.230469 152.39798 67826.375 228.267776 146437.359375 230.358475 75737.65625 238.251938 249743.375 254.284393 179421.609375 280.263397 234612.609375 280.299805 621003.4375 284.257965 19440360.0 284.322815 103525.601562 297.289612 5707665.5 308.593536 72793.414062 325.320984 421792.59375 326.268188 2989049.25 326.305084 1552291.0 343.294983 30206804.0 343.329437 1059121.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354753 PEPMASS=365.277 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-17(19(23)24)16-18(20)22/h17,21H,2-16H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=XHRVZJZDBDEWGB-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:870 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354753 SCANS=11726 54.185478 2194.940186 61.599388 1977.088745 64.141937 2194.238037 67.317734 1820.515991 70.989082 2629.578613 91.318207 5027.100586 92.550774 4589.841309 110.021812 13106.074219 111.743713 2475.520752 120.990028 19971.044922 138.007126 6503.438965 138.016068 295670.4375 138.052704 11434.333008 147.558167 2411.741699 151.096268 2342.144043 159.45993 3064.155518 262.250275 259757.265625 262.280121 2283.699463 276.264923 7154.867676 280.26059 58136.765625 303.274872 3639.423828 306.239807 473669.65625 319.293732 3219.511963 320.305725 8748.209961 321.284668 34116.980469 330.23938 8908.621094 347.265778 9328.28125 347.303864 3313.643799 348.28598 7656.019531 365.276611 1253126.375 365.372009 10778.307617 366.310333 6728.845703 END IONS BEGIN IONS TITLE=CCMSLIB00016354754 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19(23)24)16-18(21)22/h17,20H,2-16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=HKBUIPSOFGSYIV-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1020 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354754 SCANS=11727 52.243099 22253.701172 57.068409 32976.382812 57.070831 389671.21875 60.045189 359083.9375 64.399857 21880.130859 69.070633 30376.990234 70.065643 73404.1875 71.086258 511973.8125 74.024361 293500.8125 83.085823 47301.144531 84.044868 142785.921875 85.101723 470088.71875 86.068283 37292.285156 88.039818 5519313.0 89.043289 118722.414062 92.547913 51838.617188 92.554123 77893.695312 97.101562 45486.105469 99.117264 72192.007812 102.055298 498883.875 113.132423 31772.21875 116.034393 452886.375 116.070328 132386.71875 117.074203 31279.652344 126.557358 27311.261719 129.070755 26157.833984 134.044708 615623.375 160.192734 26732.318359 168.114975 28778.298828 199.634109 30696.986328 238.25145 138697.734375 256.262817 35752.820312 281.302582 237998.875 284.257843 7639622.0 285.260986 531327.125 298.273071 6096573.5 308.316589 30474.445312 313.085785 35186.382812 326.266052 49179.042969 326.325073 136591.96875 327.271088 99908.007812 327.30719 493672.90625 344.278503 18929392.0 344.366211 93570.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016354755 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19(23)24)16-18(21)22/h17,20H,2-16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=HKBUIPSOFGSYIV-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:4573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354755 SCANS=11728 57.07069 7890.806641 60.045071 6037.211914 67.529846 2526.833252 70.06575 6322.608398 71.086128 7140.217285 74.024261 5218.712402 84.045082 2460.346924 85.101509 7182.146484 88.034523 5047.505859 88.039879 87022.148438 89.059822 3057.756592 91.054649 2407.399902 92.551147 9986.080078 92.556259 2639.011963 94.248398 2049.946289 95.085861 3376.729736 97.10144 2072.531494 98.984703 27177.191406 102.055382 12948.808594 116.034248 6138.009277 116.070908 13100.256836 117.074402 4447.376953 123.117027 3010.044189 133.08522 2515.304443 134.044647 12290.59082 138.583649 2404.591553 149.132233 3213.989502 164.079132 3198.29834 174.992126 16918.205078 223.105408 2242.847656 229.272171 4051.416992 241.235123 11185.933594 250.999817 8916.536133 273.186768 3169.704346 281.302246 10649.266602 284.258118 143743.59375 284.289856 4664.328125 285.262207 4349.412598 291.193787 7487.488281 291.228119 2854.874512 298.273651 111970.742188 326.326538 5545.978027 327.078796 3392.939209 327.308563 25891.412109 344.278839 391607.8125 344.330933 13243.198242 359.061188 2479.891357 END IONS BEGIN IONS TITLE=CCMSLIB00016354756 PEPMASS=344.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C19H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19(23)24)16-18(21)22/h17,20H,2-16H2,1H3,(H,21,22)(H,23,24) INCHIAUX=HKBUIPSOFGSYIV-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:260 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354756 SCANS=11729 56.05043 15696.547852 57.068111 5413.500488 57.070839 169823.640625 58.07423 16358.082031 60.045231 202897.078125 61.048801 8965.044922 67.055298 6964.40625 69.070763 55613.125 70.065857 86061.257812 71.063599 6527.59082 71.069092 12593.71582 71.086304 248932.890625 71.090141 12502.063477 72.081627 7964.383301 72.089661 24331.337891 73.011589 7568.91748 74.024422 101286.882812 74.060822 34368.195312 76.039993 13718.952148 80.050323 6505.77002 83.086082 56480.933594 84.044983 61917.238281 84.081619 16141.200195 85.084534 7129.981934 85.096527 9383.416992 85.101753 222300.125 86.068321 11962.611328 86.073036 10024.040039 86.097076 84767.445312 86.105141 24312.427734 87.027039 8342.802734 87.100304 20287.025391 88.039864 2664985.5 88.07634 9254.958008 89.03714 17820.240234 89.043083 215834.78125 89.06015 42925.503906 90.037842 18362.619141 92.547943 18590.560547 92.554466 32293.761719 95.085762 10974.78418 97.101707 52915.59375 98.060631 18820.367188 98.096809 90044.328125 99.11721 31048.482422 100.112511 37754.304688 101.071411 9772.616211 101.115921 9658.275391 102.03756 17556.876953 102.050217 4810.005371 102.055313 220696.015625 102.06218 11256.807617 107.10717 6393.29248 110.233383 6757.804688 111.117043 18417.496094 113.132469 10191.197266 116.034447 132315.25 116.0709 138279.96875 116.107208 107306.132812 117.074371 37834.25 118.032181 8549.567383 120.064827 9062.197266 127.147758 8473.041992 130.049881 88231.898438 130.086212 27150.414062 131.053085 25956.328125 132.102051 39425.886719 133.031158 8739.297852 133.061096 9535.554688 133.085831 44859.015625 134.044678 223327.921875 134.081085 11280.859375 141.163712 10102.457031 144.101837 327666.71875 144.113419 12272.298828 148.060013 8731.310547 177.112274 16295.651367 185.712662 6823.867188 198.221176 17117.447266 199.22438 9898.06543 205.538071 8309.6875 211.240829 7248.892578 226.251617 30309.671875 228.266937 15026.446289 229.271027 50127.851562 238.252487 39931.164062 239.255737 31591.888672 252.267532 19972.525391 254.283066 15164.507812 255.286362 10596.724609 256.262421 8299.774414 257.228455 31095.425781 266.283966 140768.8125 280.263458 26023.283203 280.298462 93968.210938 281.229767 15985.391602 281.266266 53747.226562 281.301788 255737.609375 284.258392 2367746.25 284.292236 342276.3125 284.322998 30438.117188 285.261383 1602903.375 285.290497 27319.833984 296.297119 14425.068359 296.33078 295581.28125 297.290192 26196.357422 297.334137 211766.578125 298.271851 1422451.125 298.308594 53236.703125 298.337463 1694408.875 298.367432 21048.564453 298.390228 24848.050781 299.274261 15386.637695 300.287781 24286.734375 308.293365 17372.419922 312.289124 149642.09375 316.28891 102271.09375 326.248779 68499.859375 326.300568 161171.578125 327.199249 19231.337891 327.27002 331619.53125 327.306946 489222.40625 330.324402 8548.299805 344.27533 4688073.5 344.3461 944087.1875 344.400116 40850.902344 344.426697 24941.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016354757 PEPMASS=358.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18(20(24)25)15-16-19(22)23/h18,21H,2-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=IQADTHQXXQUUFM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354757 SCANS=11730 54.877361 1936.941162 57.07074 5959.949219 60.676819 1954.921387 61.144791 1832.472168 62.134838 2146.664062 63.002838 2444.562256 70.065628 3963.354248 71.086166 8108.038086 71.696167 2111.520508 80.09613 2330.138428 81.616257 1973.800659 82.853027 2439.53125 82.857483 2066.500732 84.045067 15262.37793 84.081337 75701.789062 85.048203 3665.491211 85.084641 23748.996094 85.101913 3936.027344 85.61071 2416.12915 88.02211 20757.203125 88.039757 10981.594727 90.728828 2349.072266 92.552238 4437.298828 98.060509 14821.676758 99.063751 3183.086182 102.037277 2628.367676 102.049026 4779.749023 102.055313 55048.816406 103.058739 3842.652344 106.502533 2354.641846 112.076134 2667.419922 118.032021 2265.833252 120.011589 3499.181885 125.591003 2705.830322 130.04982 70877.1875 130.086288 53336.449219 131.053436 16961.65625 131.089462 17817.556641 131.723969 2183.078857 134.242981 2235.115967 148.04245 23207.720703 148.06044 4194.245117 228.267914 6930.211426 229.2715 7294.287109 266.283539 2678.446777 281.302307 7076.653809 284.258118 6066.400391 294.279175 7337.569824 294.314972 8607.972656 295.282806 25998.185547 295.317719 134799.6875 295.353668 3078.721191 298.252777 31977.302734 298.273926 70841.523438 299.276855 33996.925781 312.085358 2606.736572 312.286224 37598.085938 313.328033 9782.981445 322.328674 3734.379639 340.229034 2680.251465 340.282623 6978.494629 340.341431 25148.089844 341.28656 56511.871094 341.323517 256287.46875 358.286652 144865.640625 358.350708 195173.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016354758 PEPMASS=358.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18(20(24)25)15-16-19(22)23/h18,21H,2-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=IQADTHQXXQUUFM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354758 SCANS=11731 57.06852 10088.083008 57.070919 127393.0625 61.13987 7951.716797 62.7537 10731.96582 63.930969 8670.402344 70.065857 31316.523438 71.086281 142159.078125 73.23159 9527.442383 78.071182 9559.304688 84.045013 895325.25 84.081367 94895.460938 85.028923 121069.539062 85.052994 10479.50293 85.084747 31175.433594 85.10186 95450.992188 86.06057 15438.831055 88.039879 31798.478516 89.571716 25673.474609 92.552254 19227.015625 95.243103 9869.56543 98.060501 793089.6875 99.064209 16568.244141 102.055443 159294.484375 112.075699 12231.96875 116.071091 97431.882812 130.049942 2090102.5 130.086777 54194.945312 131.033875 60418.488281 131.053268 72577.75 131.090225 21800.804688 148.060318 128888.5625 171.21022 9865.400391 228.268158 167448.421875 229.271576 18797.103516 264.694305 11627.272461 266.284424 117748.890625 294.278992 842042.375 295.282227 125849.367188 295.318665 147484.140625 299.277374 38300.4375 312.2146 28482.34375 312.289093 4503514.5 312.36499 32500.933594 340.242676 22797.681641 340.284149 659874.375 340.314423 16781.929688 341.286987 255149.859375 341.324615 235119.109375 358.174927 30837.701172 358.294464 11718274.0 358.34668 138926.640625 358.438599 16265.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016354759 PEPMASS=358.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18(20(24)25)15-16-19(22)23/h18,21H,2-17H2,1H3,(H,22,23)(H,24,25) INCHIAUX=IQADTHQXXQUUFM-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354759 SCANS=11732 51.54166 2895.742432 57.07093 34522.664062 60.045231 5322.167969 66.617157 3039.416748 69.070847 3145.676514 69.249268 2544.938232 70.065903 10990.072266 71.086304 40634.085938 74.024452 4295.07373 79.333931 2553.483643 84.041107 4555.07666 84.044991 225417.75 84.050148 6815.898438 84.052551 3245.14624 84.08139 60689.9375 84.763206 2652.147217 85.029068 27815.384766 85.048317 4848.005371 85.084793 13484.658203 85.101692 33403.519531 86.060516 3889.548828 88.021957 5587.629395 88.039879 91912.96875 89.572067 7001.603516 92.550743 4950.520508 98.060493 200857.609375 99.063873 7133.311035 102.055283 60865.90625 102.06144 4909.089355 109.326393 2856.980713 112.075996 4483.057129 116.034317 6535.217773 116.07093 25748.957031 130.029755 4098.368164 130.049911 616997.5 130.086349 51126.042969 131.034103 15678.59375 131.053406 58290.429688 131.089767 16709.632812 133.146088 2606.121094 134.044678 10293.529297 148.043167 6237.421875 148.060287 37409.914062 159.601715 3425.48999 174.619919 3051.350098 183.624329 3381.501221 228.268265 48528.988281 229.271469 10093.355469 266.284576 25126.921875 281.30307 13322.688477 293.97644 3912.690674 294.27887 202004.796875 294.311218 8542.716797 295.281738 82041.4375 295.318207 88695.421875 298.274933 103866.84375 299.275848 12567.433594 308.312378 4260.458496 312.288818 1193729.5 313.327637 6640.890625 340.241333 4295.796387 340.284058 159618.65625 340.345245 16724.519531 341.286346 181166.5625 341.324036 189518.515625 358.293976 3078049.75 358.349091 108882.578125 358.388672 13529.733398 END IONS BEGIN IONS TITLE=CCMSLIB00016354760 PEPMASS=357.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18(20(24)25)15-16-19(21)23/h18,22H,2-17H2,1H3,(H2,21,23)(H,24,25) INCHIAUX=OGZVZGVCOFHYPI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354760 SCANS=11733 54.735741 22852.28125 56.050461 55133.097656 57.0709 193259.8125 70.065987 143373.453125 71.086433 203846.015625 84.045013 1785710.375 84.049156 36555.578125 84.050117 70783.289062 84.08139 3798578.0 84.085472 61963.605469 84.086632 78755.375 85.028923 126556.5 85.10173 239558.546875 86.068611 27141.806641 86.096916 89978.125 88.039833 140163.53125 92.549301 104385.390625 95.04924 41168.53125 98.060448 1751785.125 98.096748 106355.773438 102.055351 479531.34375 112.076187 167411.203125 113.060112 26885.28125 116.071007 42306.269531 129.10202 47479.847656 130.029877 76108.359375 130.049911 11389328.0 130.069641 59828.835938 130.078415 35738.207031 130.086273 2649727.0 130.100571 46448.488281 144.08046 69352.734375 212.237061 870846.875 226.253693 58782.066406 228.268417 664933.4375 242.284744 33518.757812 254.28569 32867.089844 266.283203 201831.171875 280.299713 227266.65625 294.249329 84632.367188 294.279236 4921430.0 294.315643 5259953.0 297.290192 81533.773438 298.273407 1096895.375 298.30722 57523.542969 307.31131 39900.96875 310.34433 31292.945312 311.305389 2047369.75 311.348145 300051.875 312.289551 150550.484375 312.325897 335509.15625 321.32608 109134.484375 339.336182 815627.0625 340.202759 58014.195312 340.220337 50710.335938 340.234985 89632.390625 340.253906 78104.226562 340.284058 9504685.0 340.321625 8898767.0 357.219666 145781.984375 357.236786 97140.078125 357.276703 147617.921875 357.310699 14447316.0 357.348572 6521736.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354761 PEPMASS=357.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18(20(24)25)15-16-19(21)23/h18,22H,2-17H2,1H3,(H2,21,23)(H,24,25) INCHIAUX=OGZVZGVCOFHYPI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354761 SCANS=11734 57.070919 209730.328125 64.289886 20522.296875 70.065819 60917.207031 70.965721 19001.0625 71.086342 267322.65625 72.27494 22765.089844 84.044991 2291013.0 84.08136 564912.25 84.254189 23707.917969 85.028999 134774.921875 85.069504 28205.916016 85.101624 183343.0 86.060738 35406.789062 89.325912 49504.59375 92.172272 19325.248047 92.549843 51449.316406 95.012932 23788.373047 98.060478 2210744.0 98.069748 31139.242188 102.055359 393686.84375 106.854149 19900.931641 108.831848 20853.273438 112.039528 34910.75 112.075508 23898.751953 130.029968 97325.078125 130.049911 14016581.0 130.065933 66295.445312 130.070053 71238.96875 130.086166 359267.71875 133.285889 22255.435547 172.096848 24715.074219 186.113586 26056.982422 225.028046 22059.792969 228.268448 374596.3125 254.799576 21194.402344 266.283447 231202.609375 281.460693 23656.154297 294.252441 74828.125 294.279205 5754207.0 294.315125 685383.875 298.274017 437388.375 311.276886 32386.197266 311.305206 2592632.75 312.289215 146416.40625 312.324677 54876.109375 339.337097 131113.34375 340.199158 102925.421875 340.216553 77177.6875 340.284332 12159674.0 340.320709 1254938.125 357.193085 54947.949219 357.219086 168208.0625 357.23761 135486.90625 357.310486 20820994.0 357.344696 1320169.5 357.45459 37387.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016354762 PEPMASS=357.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18(20(24)25)15-16-19(21)23/h18,22H,2-17H2,1H3,(H2,21,23)(H,24,25) INCHIAUX=OGZVZGVCOFHYPI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354762 SCANS=11735 53.622421 10416.192383 54.655861 11636.322266 54.674839 10547.501953 56.05024 11612.21582 57.070759 30170.234375 66.87207 10779.274414 70.06588 81913.023438 71.086273 46622.363281 77.265579 11917.02832 81.037521 11572.263672 84.04512 82605.648438 84.081398 2811132.25 85.065536 18884.15625 85.101784 55381.996094 86.096931 64759.8125 87.099709 13935.867188 87.289658 13901.794922 89.334892 12874.617188 92.551331 36242.265625 95.049637 14620.204102 98.060516 63797.714844 98.096939 43726.496094 102.055168 22960.439453 112.076027 91248.5625 113.060249 15030.706055 116.070869 90270.28125 130.040192 19194.816406 130.049988 384404.84375 130.086304 2670715.75 153.80275 14357.916992 158.092773 13801.75 228.268433 366094.84375 242.247986 26676.595703 242.283859 45103.917969 252.268753 16717.126953 254.284836 19838.058594 266.285156 21601.431641 274.564667 14509.578125 280.301178 72048.296875 294.262329 13371.445312 294.280853 205330.71875 294.314972 2700590.75 296.330566 73636.09375 298.273804 47177.234375 311.305573 51329.644531 311.344879 37891.167969 312.289246 35111.183594 312.325623 666125.6875 321.326508 48802.628906 322.311798 18054.640625 329.30719 20488.941406 339.297119 24718.412109 339.336823 433976.3125 340.285522 305195.5 340.320526 4793330.5 357.31073 480696.28125 357.347412 6976528.5 357.381409 113267.609375 357.439636 45271.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016354763 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(19)20/h18H,2-16H2,1H3,(H,19,20) INCHIAUX=KDJPMXHQWRVTNV-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354763 SCANS=11736 51.113491 17544.158203 51.26963 17300.529297 57.070759 620522.5 59.510071 22046.375 71.082573 32963.003906 71.086281 617702.1875 71.567146 44546.769531 76.035652 37807.484375 76.039993 1104302.0 85.101753 470823.40625 89.019363 19821.027344 92.55043 94715.695312 92.555977 31519.949219 97.101807 24499.451172 158.89093 25085.099609 240.268173 5498982.0 240.318771 30229.167969 269.304108 22535.654297 286.206665 163859.53125 286.27359 24952838.0 286.339905 146674.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016354764 PEPMASS=286.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C17H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(19)20/h18H,2-16H2,1H3,(H,19,20) INCHIAUX=KDJPMXHQWRVTNV-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:630 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354764 SCANS=11737 50.313129 19263.919922 51.358109 18640.783203 52.75169 18703.324219 57.070782 867240.625 57.073521 58827.570312 66.582932 21744.048828 69.070389 24733.908203 70.674026 24312.703125 71.082527 48687.710938 71.086304 845792.5 71.566772 75137.242188 71.570267 21704.220703 75.787712 21404.363281 75.936249 22375.744141 76.035553 48420.730469 76.040009 1612927.875 82.417938 19388.767578 83.086037 47740.429688 85.101753 728326.5 92.551163 112262.765625 104.82827 24026.429688 143.82222 22437.964844 146.447128 22957.425781 168.947586 25437.466797 198.570908 25949.263672 206.722473 22980.650391 240.268234 6805569.0 286.206757 191957.328125 286.222107 130912.234375 286.273621 30106868.0 286.339813 189565.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016354765 PEPMASS=385.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H44N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20(25)24-21(19(2)3)22(26)27/h19,21,23H,4-18H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=XDKAEIUFXVZLNU-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354765 SCANS=11738 57.071171 306574.28125 60.056301 824509.75 60.066109 439180.59375 64.299751 195725.015625 64.959351 187127.96875 69.070389 232202.28125 70.065842 1182968.5 71.052597 185592.21875 71.086563 377194.90625 72.08152 2231795.5 92.549538 237276.90625 95.72673 219309.609375 96.33313 263773.15625 97.07634 247600.8125 97.101837 238375.859375 112.087021 1401866.875 114.102654 2108246.75 116.070702 902078.5 118.086502 3496844.75 120.125801 222853.796875 129.102127 1184338.125 130.097351 1117167.875 151.759384 231737.453125 158.092056 3061288.0 164.003311 225812.015625 169.297226 234525.109375 175.107193 480225.5 178.555878 224925.90625 193.73587 242889.9375 213.818024 218931.78125 240.217285 1263034.375 240.227921 841240.875 240.268204 192224304.0 240.308807 1169337.125 240.318954 1439273.125 248.369995 209832.859375 252.006958 212868.375 280.299408 5261657.5 282.315186 6407515.5 286.273254 328008.0625 296.53302 225366.140625 301.104279 240120.34375 325.320404 372280.84375 326.265625 544633.625 326.304871 11727131.0 327.308899 564331.8125 338.067688 268748.84375 339.337097 2327352.75 341.363708 504249.53125 367.342041 425015.78125 368.326202 359547.875 385.342377 151892896.0 385.424835 605761.9375 385.443817 805783.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354766 PEPMASS=385.342 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H44N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20(25)24-21(19(2)3)22(26)27/h19,21,23H,4-18H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=XDKAEIUFXVZLNU-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354766 SCANS=11739 51.575199 14994.624023 57.070992 38838.460938 60.05624 105813.335938 60.066212 39539.246094 70.065903 169158.734375 71.086349 33468.917969 72.081512 208453.78125 72.164062 17846.480469 72.850014 19764.587891 73.23101 18290.404297 74.158096 16893.537109 77.461884 22152.447266 79.313049 18910.263672 83.086243 20653.380859 85.101738 33468.6875 92.552116 104803.46875 97.101288 28552.189453 112.087181 146573.984375 112.387833 19119.628906 113.07106 27144.638672 114.10276 210602.109375 115.927307 18794.890625 116.070679 61035.566406 118.086418 253067.9375 129.102798 94404.492188 130.06514 59054.300781 130.097626 128719.585938 144.080429 33980.664062 158.060379 98348.351562 158.092453 333169.28125 169.089325 21978.335938 171.091248 32680.757812 175.107941 46651.574219 228.267853 34402.746094 238.250916 21267.791016 240.217209 95793.101562 240.228485 89770.648438 240.268234 15413808.0 240.31839 112043.546875 240.347565 28044.269531 254.283691 69595.851562 255.287537 176438.953125 280.299561 598213.5 282.284119 42321.523438 282.315308 656547.4375 286.272491 37911.070312 300.289551 88755.039062 301.292664 467402.3125 325.321838 34330.527344 326.30481 1245297.625 339.336945 159864.859375 341.364502 28362.464844 367.309479 935181.75 368.328278 29584.578125 385.342865 10431104.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354767 PEPMASS=407.323 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H44N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23-18-20(25)24-21(19(2)3)22(26)27/h19,21,23H,4-18H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=XDKAEIUFXVZLNU-NRFANRHFSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354767 SCANS=11740 57.648449 2031.800659 64.986427 2572.294189 70.900757 1989.951538 83.052856 2112.390625 92.548927 7826.410156 92.555183 5493.274414 96.973862 2254.354492 103.734993 2644.248047 140.067963 46895.335938 174.02887 2639.97168 180.063385 2384.366455 238.251602 3637.349609 277.085693 2980.218506 308.255707 74288.703125 327.308044 5849.10498 328.007751 2547.601074 407.323944 417800.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354768 PEPMASS=366.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-20(21(25)26)16-19-17-22-18-24-19/h17-18,20,23H,2-16H2,1H3,(H,22,24)(H,25,26) INCHIAUX=AQPFHJMLEGVWMH-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354768 SCANS=11741 53.277081 254120.578125 56.46228 272312.5 59.421841 305964.8125 66.852242 297643.875 80.07486 842108.25 80.079002 300319.03125 81.045151 418140.78125 82.053703 461652.9375 83.060989 42174556.0 83.065292 653136.75 83.720619 397317.78125 88.039726 479500.5625 91.576248 498947.375 92.549309 1218717.125 93.045197 816783.5625 95.054764 672467.4375 95.060867 12769491.0 109.063797 1073088.0 109.637367 348657.96875 110.071533 10836052.0 111.055687 495078.3125 112.087189 585197.3125 112.61998 290006.4375 123.054771 351582.71875 124.086967 15156809.0 124.093987 304205.375 139.049988 711962.375 156.076675 688522.75 171.429169 305832.5 226.25209 2740948.75 228.268814 2031931.5 238.252518 872478.0625 240.268173 3339808.5 284.26001 595646.8125 284.927429 342990.0625 303.279755 473972.46875 320.184692 557545.1875 320.226562 2685906.0 320.305634 416920352.0 320.366394 1990621.375 320.384094 2562188.25 320.450562 500406.28125 322.321136 34368172.0 323.096497 388091.28125 348.299896 2425529.5 366.214722 2206140.0 366.235046 1486616.0 366.311035 301518752.0 366.388 1733057.375 366.405762 2171435.0 366.434204 700618.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354769 PEPMASS=366.311 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-20(21(25)26)16-19-17-22-18-24-19/h17-18,20,23H,2-16H2,1H3,(H,22,24)(H,25,26) INCHIAUX=AQPFHJMLEGVWMH-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354769 SCANS=11742 51.139881 46479.410156 53.663349 46416.753906 54.568802 51248.441406 65.597473 63867.507812 80.074722 144967.890625 82.049507 56895.699219 82.053963 115283.375 83.060982 7058557.0 85.91835 58133.355469 91.576073 81230.84375 92.552521 111648.796875 93.045372 127032.273438 95.054901 100259.789062 95.06086 2210993.0 98.270683 61469.753906 103.466621 64815.996094 109.063713 221051.953125 110.071564 1678178.75 112.086761 110705.445312 124.08699 2380873.25 138.052292 67986.992188 139.049545 150444.875 156.075897 81109.09375 226.253159 458820.21875 228.268082 224073.125 238.252655 129461.65625 240.268463 702153.3125 284.257324 104786.234375 303.279358 83507.171875 320.22699 441599.59375 320.305603 76868944.0 320.366211 413844.375 320.384216 489433.15625 322.321228 6713661.5 348.301025 447338.6875 366.215485 382859.625 366.234589 252653.671875 366.311066 53493904.0 366.387177 329777.15625 366.406128 386863.65625 366.433685 123451.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016354770 PEPMASS=388.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-20(21(25)26)16-19-17-22-18-24-19/h17-18,20,23H,2-16H2,1H3,(H,22,24)(H,25,26) INCHIAUX=AQPFHJMLEGVWMH-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354770 SCANS=11743 51.320702 2277.030518 51.72649 2293.154785 57.070549 3724.581543 60.056431 5037.625 67.255836 2828.152588 70.065903 4126.003418 71.069031 3163.49585 73.454224 3079.826416 84.081352 3574.739258 84.434677 2803.810547 89.060173 27537.660156 92.54866 8156.043945 92.554703 4646.050781 97.070923 5166.90918 105.042557 7076.800293 105.070534 3777.044189 110.071327 4645.947754 112.086777 5047.473145 113.090286 5939.584961 114.102768 11453.834961 115.106369 5802.047363 117.034103 7540.984375 117.042519 189714.796875 117.049057 2322.575928 128.070267 5065.234863 130.086594 4175.386719 130.861755 3138.609131 132.053207 235457.53125 132.061203 3176.637695 132.080719 8245.318359 133.037262 175175.0625 133.060776 75542.78125 133.085876 31304.769531 134.068802 21119.316406 141.102066 5824.644043 150.338516 2828.773193 158.091949 6078.95752 159.096252 3785.059326 160.072449 3770.431152 160.096222 3960.549316 161.0327 16052.475586 161.100037 3052.572754 161.588852 3011.256836 177.111801 10665.749023 187.108505 5656.945312 188.070419 4027.425781 189.072678 3738.400391 191.115982 3645.875732 195.363907 3545.911133 210.22023 4282.250488 211.225006 4900.392578 240.267639 4669.792969 241.271622 16925.679688 242.276505 14950.358398 243.278122 12591.037109 245.389465 3176.017334 262.250183 35616.667969 267.287781 4036.474854 280.260376 10908.472656 281.304657 7214.495605 282.306122 6937.958496 283.315247 17210.960938 284.327515 18219.951172 285.296539 4481.66748 285.325897 8752.326172 297.262329 6376.665527 298.255981 18969.417969 298.494446 3144.952148 306.239349 36897.753906 320.306 11910.415039 328.307526 13045.085938 329.315491 47874.234375 342.249725 6358.118164 342.28717 41622.113281 342.324219 3032.029785 344.30249 58284.128906 356.303467 5877.376953 360.298096 10256.083984 370.282532 103164.851562 370.325714 4673.222168 371.22644 17321.216797 371.339569 3807.039062 388.187225 24813.140625 388.292511 3693872.25 400.683533 3765.433838 END IONS BEGIN IONS TITLE=CCMSLIB00016354771 PEPMASS=328.266 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C19H37NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-20-18-15-17-22-19(18)21/h18,20H,2-17H2,1H3/t18-/m0/s1 INCHIAUX=CXWHBOPZKTUHKZ-SFHVURJKSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354771 SCANS=11744 56.05035 1623333.0 57.070808 1002089.375 58.091831 192662.109375 61.477501 200267.171875 69.070747 224766.421875 70.065826 585591.5625 71.086258 1514702.0 72.081497 1481149.0 73.011276 933244.1875 75.06675 465949.0625 78.446854 201647.59375 80.242027 221798.34375 83.086113 259446.421875 84.595383 188283.3125 85.101791 1245131.0 86.096848 904432.0625 90.037727 9861753.0 90.041908 152035.765625 90.043457 277987.3125 92.550453 922001.75 101.005981 1561707.25 101.202759 248479.140625 104.046188 245067.890625 104.053223 6186777.0 106.346703 245112.96875 108.132133 205236.140625 114.037437 528860.4375 116.052757 269446.40625 118.032333 2595790.0 118.086342 552657.5625 118.786919 246140.546875 128.070663 1297942.375 148.379349 252897.90625 226.251358 388739.375 228.267471 466264.53125 238.252167 396134.71875 254.283661 980734.0625 266.283936 15271172.0 266.313843 333075.75 280.299622 1016297.5625 281.303406 637014.125 282.315063 46744872.0 296.258423 421933.15625 300.200348 1695036.375 300.216064 1462499.25 300.271545 282283680.0 300.328217 1691781.5 300.342529 2122505.5 310.255981 3251928.75 328.266388 106253952.0 328.317719 43269792.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354772 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C21H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19(3)5-2/h19-20,22H,4-18H2,1-3H3,(H,23,24)/t19-,20-/m0/s1 INCHIAUX=ARBNWDALJLLVAN-PMACEKPBSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354772 SCANS=11745 52.07325 56295.460938 54.379219 49942.164062 57.07085 370972.78125 69.070511 248592.03125 71.08638 497696.40625 74.081169 220648.8125 85.101837 418388.6875 85.582428 186277.390625 86.091728 108281.96875 86.09697 3261125.25 90.037567 110820.15625 92.554077 192146.90625 99.71933 63626.238281 100.112389 1091562.0 104.052757 110248.601562 132.101929 617256.875 135.051743 64352.578125 219.33931 81154.78125 226.251999 170077.25 228.268097 253283.265625 238.251541 86704.21875 254.284668 219114.53125 266.715759 69261.539062 268.299652 189315.890625 280.299988 199168.5 283.273712 175735.28125 296.240509 257005.453125 296.261261 638205.875 296.275238 541508.0 296.330811 97147816.0 296.384674 444148.4375 296.40094 653007.0625 297.288239 223868.140625 301.292511 209805.453125 314.28717 2658536.25 324.289001 261809.515625 342.17511 127917.9375 342.248199 454720.90625 342.269318 397451.09375 342.336121 76226936.0 342.405273 398222.78125 342.422821 519872.1875 342.447296 180608.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354773 PEPMASS=342.336 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C21H43NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-22-20(21(23)24)19(3)5-2/h19-20,22H,4-18H2,1-3H3,(H,23,24)/t19-,20-/m0/s1 INCHIAUX=ARBNWDALJLLVAN-PMACEKPBSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354773 SCANS=11746 54.740509 9956.945312 57.07082 20289.142578 57.40971 9086.454102 58.453819 10873.241211 60.986469 9654.270508 65.69899 10286.293945 69.07048 31359.849609 71.086197 17583.472656 85.1017 30284.994141 86.091789 11652.352539 86.096931 226520.296875 92.548653 32114.236328 92.554649 22682.185547 94.181107 13090.09375 100.112419 82120.070312 100.516579 13187.095703 104.053139 27161.992188 132.101669 50038.699219 186.409515 12803.03125 226.253677 17924.164062 228.268677 17906.988281 296.261932 47016.242188 296.330719 7617973.0 296.401215 57650.40625 314.288239 89126.820312 324.290009 15854.929688 324.325439 16017.689453 342.292816 169626.484375 342.33606 6004638.0 342.422211 40333.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016354774 PEPMASS=357.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23-19-16-14-17-20(22)21(24)25/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=ZQTHIEUINUZMTL-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354774 SCANS=11747 54.707371 21093.212891 56.050419 76080.09375 57.070751 121681.3125 60.0187 24020.646484 67.054901 27707.197266 70.065918 199631.328125 71.08622 210765.46875 72.0961 26669.576172 73.577637 30208.175781 73.869263 26990.197266 81.411453 29954.675781 84.044983 547811.75 84.071274 39118.960938 84.08139 8562843.0 84.091698 49917.308594 85.02903 51431.050781 85.065399 66004.195312 85.078293 25938.412109 85.101768 152721.65625 85.213249 22803.357422 86.097023 145208.234375 88.039787 79384.601562 92.548027 30221.058594 92.553108 35324.328125 94.065849 30596.185547 95.050133 49972.183594 98.060471 554106.875 98.096771 287778.28125 102.055367 177537.28125 102.091347 42567.1875 112.076042 289941.46875 113.059608 56038.722656 114.102997 32420.458984 116.070763 84496.59375 124.731216 24656.878906 130.049911 3516039.25 130.086273 5539574.5 145.18335 24971.357422 185.189117 27716.654297 212.236969 203083.921875 226.252213 39903.507812 228.268463 880717.3125 242.284866 33192.964844 252.268555 51021.964844 254.284653 44300.054688 264.927826 28325.246094 266.284485 72077.546875 280.299774 537401.125 294.247009 58582.699219 294.279968 1438270.25 294.314758 11382540.0 296.330719 124915.976562 298.273346 464145.90625 307.310669 95871.9375 311.304993 660760.9375 311.344452 192561.28125 312.289581 62750.675781 312.32489 704832.8125 321.326599 144856.40625 322.309265 30332.839844 325.321564 37276.175781 339.3367 1697641.125 340.224609 38981.878906 340.232666 112753.265625 340.283722 2664331.5 340.320435 19622160.0 340.388458 155843.328125 340.404999 150474.21875 340.430054 55838.46875 357.2258 36568.871094 357.30899 3958031.0 357.346802 15782691.0 357.382477 135508.4375 357.417847 109379.085938 357.438629 109732.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354775 PEPMASS=357.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23-19-16-14-17-20(22)21(24)25/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=ZQTHIEUINUZMTL-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354775 SCANS=11748 56.050289 74349.578125 57.070919 65034.386719 57.622711 55965.691406 58.277359 55027.046875 58.907101 54356.78125 59.883202 57287.542969 64.725319 61434.46875 70.065773 196795.609375 71.086212 210775.65625 84.081383 12580112.0 85.065552 172191.390625 85.101768 145085.34375 86.096893 269187.46875 87.921066 83392.679688 92.548103 122585.195312 92.553497 242761.53125 94.065742 74758.242188 95.04953 87793.398438 98.096832 291806.53125 99.183601 61227.21875 102.092163 69751.5 112.075897 361013.78125 113.059792 76415.546875 115.634132 63418.949219 116.070923 296946.375 117.300789 60735.402344 130.049988 330069.4375 130.086258 11605197.0 135.249054 74678.578125 148.189255 70736.257812 152.223373 65492.914062 228.26825 1608021.125 242.283752 88736.804688 254.283554 105930.882812 280.298492 170330.375 294.282654 435301.5625 294.314972 12152686.0 296.330963 239208.28125 298.274231 272553.53125 311.305115 129540.078125 311.340668 111874.601562 312.289001 166875.6875 312.325623 3050900.25 321.325043 225357.625 339.336609 1947521.75 340.289642 791576.3125 340.320496 21394134.0 357.347229 33154380.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354776 PEPMASS=379.329 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-23-19-16-14-17-20(22)21(24)25/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=ZQTHIEUINUZMTL-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354776 SCANS=11749 50.73267 2001.365234 60.168991 1990.914429 60.34642 2170.759766 70.065727 9275.44043 72.908073 2470.890625 75.557358 2213.567383 79.215538 2139.875 83.060883 6995.679199 84.080544 2512.356445 92.552307 11551.880859 94.83078 7565.910156 95.060654 3065.30249 104.276627 2386.294678 108.66745 2473.31665 110.071503 3506.813232 116.070877 16374.144531 137.639984 2559.78418 138.052505 32157.925781 144.526932 2603.44751 152.068054 84719.460938 169.935593 2850.080078 177.457458 2620.280518 253.234055 3392.06543 264.229614 10635.820312 294.314148 3442.521484 316.257385 17453.595703 325.32077 2579.656738 332.268005 3184.014404 333.271606 78372.710938 333.317963 3671.492188 334.282166 4227.943359 335.287323 30885.066406 335.323181 4912.566895 338.32309 4709.493164 342.025421 2988.098145 361.280792 27719.96875 361.319672 12525.644531 362.263672 32693.429688 362.303314 26050.009766 379.284546 121814.039062 379.328949 1583664.375 379.428864 10946.334961 END IONS BEGIN IONS TITLE=CCMSLIB00016354777 PEPMASS=357.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-23-20(21(24)25)17-14-15-18-22/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=NEGHIGPQXSZFJS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354777 SCANS=11750 54.707371 21093.212891 56.050419 76080.09375 57.070751 121681.3125 60.0187 24020.646484 67.054901 27707.197266 70.065918 199631.328125 71.08622 210765.46875 72.0961 26669.576172 73.577637 30208.175781 73.869263 26990.197266 81.411453 29954.675781 84.044983 547811.75 84.071274 39118.960938 84.08139 8562843.0 84.091698 49917.308594 85.02903 51431.050781 85.065399 66004.195312 85.078293 25938.412109 85.101768 152721.65625 85.213249 22803.357422 86.097023 145208.234375 88.039787 79384.601562 92.548027 30221.058594 92.553108 35324.328125 94.065849 30596.185547 95.050133 49972.183594 98.060471 554106.875 98.096771 287778.28125 102.055367 177537.28125 102.091347 42567.1875 112.076042 289941.46875 113.059608 56038.722656 114.102997 32420.458984 116.070763 84496.59375 124.731216 24656.878906 130.049911 3516039.25 130.086273 5539574.5 145.18335 24971.357422 185.189117 27716.654297 212.236969 203083.921875 226.252213 39903.507812 228.268463 880717.3125 242.284866 33192.964844 252.268555 51021.964844 254.284653 44300.054688 264.927826 28325.246094 266.284485 72077.546875 280.299774 537401.125 294.247009 58582.699219 294.279968 1438270.25 294.314758 11382540.0 296.330719 124915.976562 298.273346 464145.90625 307.310669 95871.9375 311.304993 660760.9375 311.344452 192561.28125 312.289581 62750.675781 312.32489 704832.8125 321.326599 144856.40625 322.309265 30332.839844 325.321564 37276.175781 339.3367 1697641.125 340.224609 38981.878906 340.232666 112753.265625 340.283722 2664331.5 340.320435 19622160.0 340.388458 155843.328125 340.404999 150474.21875 340.430054 55838.46875 357.2258 36568.871094 357.30899 3958031.0 357.346802 15782691.0 357.382477 135508.4375 357.417847 109379.085938 357.438629 109732.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016354778 PEPMASS=357.347 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-23-20(21(24)25)17-14-15-18-22/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=NEGHIGPQXSZFJS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1098 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354778 SCANS=11751 56.050289 74349.578125 57.070919 65034.386719 57.622711 55965.691406 58.277359 55027.046875 58.907101 54356.78125 59.883202 57287.542969 64.725319 61434.46875 70.065773 196795.609375 71.086212 210775.65625 84.081383 12580112.0 85.065552 172191.390625 85.101768 145085.34375 86.096893 269187.46875 87.921066 83392.679688 92.548103 122585.195312 92.553497 242761.53125 94.065742 74758.242188 95.04953 87793.398438 98.096832 291806.53125 99.183601 61227.21875 102.092163 69751.5 112.075897 361013.78125 113.059792 76415.546875 115.634132 63418.949219 116.070923 296946.375 117.300789 60735.402344 130.049988 330069.4375 130.086258 11605197.0 135.249054 74678.578125 148.189255 70736.257812 152.223373 65492.914062 228.26825 1608021.125 242.283752 88736.804688 254.283554 105930.882812 280.298492 170330.375 294.282654 435301.5625 294.314972 12152686.0 296.330963 239208.28125 298.274231 272553.53125 311.305115 129540.078125 311.340668 111874.601562 312.289001 166875.6875 312.325623 3050900.25 321.325043 225357.625 339.336609 1947521.75 340.289642 791576.3125 340.320496 21394134.0 357.347229 33154380.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354779 PEPMASS=379.329 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Pentadecanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C21H44N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-23-20(21(24)25)17-14-15-18-22/h20,23H,2-19,22H2,1H3,(H,24,25) INCHIAUX=NEGHIGPQXSZFJS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354779 SCANS=11752 50.73267 2001.365234 60.168991 1990.914429 60.34642 2170.759766 70.065727 9275.44043 72.908073 2470.890625 75.557358 2213.567383 79.215538 2139.875 83.060883 6995.679199 84.080544 2512.356445 92.552307 11551.880859 94.83078 7565.910156 95.060654 3065.30249 104.276627 2386.294678 108.66745 2473.31665 110.071503 3506.813232 116.070877 16374.144531 137.639984 2559.78418 138.052505 32157.925781 144.526932 2603.44751 152.068054 84719.460938 169.935593 2850.080078 177.457458 2620.280518 253.234055 3392.06543 264.229614 10635.820312 294.314148 3442.521484 316.257385 17453.595703 325.32077 2579.656738 332.268005 3184.014404 333.271606 78372.710938 333.317963 3671.492188 334.282166 4227.943359 335.287323 30885.066406 335.323181 4912.566895 338.32309 4709.493164 342.025421 2988.098145 361.280792 27719.96875 361.319672 12525.644531 362.263672 32693.429688 362.303314 26050.009766 379.284546 121814.039062 379.328949 1583664.375 379.428864 10946.334961 END IONS BEGIN IONS TITLE=CCMSLIB00016354780 PEPMASS=360.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C20H41NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19(20(22)23)16-18-24-2/h19,21H,3-18H2,1-2H3,(H,22,23)/t19-/m0/s1 INCHIAUX=CRYQHBIPNWAPBA-IBGZPJMESA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354780 SCANS=11753 50.865261 535130.0625 53.386349 580999.625 56.050442 3867219.0 57.07053 2810578.5 58.3927 533015.6875 63.341518 531069.25 64.08622 544700.1875 66.576736 531179.0 68.738747 618173.4375 70.065666 703761.5 71.086327 4261118.0 73.011429 4742940.0 73.537621 605525.6875 74.276703 602075.25 75.066223 1416903.25 85.101669 3933136.5 87.027122 862274.875 87.259209 596291.125 88.311119 822740.75 90.037743 23981114.0 90.04599 746551.0 90.071007 1463303.875 92.548813 2198985.25 92.555122 1288036.5 93.902489 579910.0 97.101387 698479.875 100.021744 4199803.5 101.005821 601799.0 104.053146 17227140.0 114.036949 1917728.125 116.052643 1069983.25 118.032143 4903874.0 126.328293 696987.0625 132.047577 5157513.0 133.031418 2905613.0 150.058151 5480700.0 208.824646 622239.8125 224.060593 621203.4375 228.268341 7098013.5 229.702896 681881.5625 254.283844 3611280.25 266.283936 45810180.0 266.31424 988052.625 298.273438 975383.625 300.200195 4108000.0 300.216675 2244939.25 300.271484 599753408.0 300.342133 3885630.5 310.255707 32430544.0 326.305939 3826022.5 328.266632 6617613.0 342.282898 4269395.5 360.198181 4553967.5 360.292511 761187584.0 360.36499 3809523.75 360.386841 4812956.5 360.440491 1283328.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354781 PEPMASS=360.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C20H41NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19(20(22)23)16-18-24-2/h19,21H,3-18H2,1-2H3,(H,22,23)/t19-/m0/s1 INCHIAUX=CRYQHBIPNWAPBA-IBGZPJMESA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354781 SCANS=11754 51.08313 10665.525391 52.35593 14162.485352 56.05035 62502.195312 57.070759 45337.910156 58.979729 14514.607422 61.011559 121388.265625 70.065933 99846.914062 71.086182 45826.152344 73.011436 15616.953125 75.026901 20370.162109 80.097893 12725.106445 85.028992 40523.015625 85.101768 34975.0 87.021767 20253.837891 87.026863 274899.84375 88.03997 37771.539062 89.042503 18699.677734 90.037659 62130.421875 90.07151 24794.109375 92.548622 28225.029297 102.055344 57429.3125 104.053177 267262.3125 105.000923 29469.949219 105.037376 86689.039062 111.189827 12510.698242 111.945488 13125.369141 112.556847 13121.15332 118.068558 30976.302734 124.412643 14840.720703 133.031769 4854182.5 150.058197 131432.203125 150.151352 13809.008789 165.366592 13736.451172 228.267746 79855.945312 252.26767 26833.802734 266.283936 4074835.25 284.260376 23568.732422 300.271515 1561229.625 310.254333 74903.109375 312.289307 786781.25 314.211273 25138.642578 314.28714 4389297.0 360.292633 12118549.0 360.38678 84202.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016354782 PEPMASS=360.293 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C20H41NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21-19(20(22)23)16-18-24-2/h19,21H,3-18H2,1-2H3,(H,22,23)/t19-/m0/s1 INCHIAUX=CRYQHBIPNWAPBA-IBGZPJMESA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:4576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354782 SCANS=11755 58.542141 1742.312134 58.665371 1982.857422 60.81192 1990.544922 61.58532 1943.809204 62.881302 2073.803955 63.074451 2279.570312 63.077572 1941.410889 71.086273 2999.367432 76.380562 2164.414795 86.433197 2391.369385 90.03775 6945.289551 91.960411 2053.374756 92.552238 10088.398438 95.085808 2400.491455 97.667587 2079.789551 103.383797 2432.643311 104.052856 5640.322266 105.033737 19217.251953 108.496521 2094.598633 109.101608 3561.453857 121.101463 2289.424561 122.440269 2315.73291 123.080879 2396.892578 123.117073 2557.967773 132.047607 2800.80249 133.031952 14412.344727 143.043839 2303.206787 159.182739 2150.290771 163.075195 75584.304688 174.991287 3035.506104 241.877747 2465.427979 265.169983 2520.167969 266.284271 25720.802734 276.84967 2955.775146 300.271454 204561.90625 310.256683 10200.487305 314.287292 9908.634766 319.223572 3278.105469 326.649872 2694.996094 360.29245 282183.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016354783 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Pentadecanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-19(20(23)24)16-15-17-21/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=OGOGMYMZGVLNMZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354783 SCANS=11756 57.070782 86047.546875 57.2896 15140.97168 60.045238 85423.914062 64.912277 14840.84082 68.77343 15907.817383 69.07077 17584.28125 70.065903 1594489.75 70.069489 24460.875 71.086273 102657.710938 71.089439 20810.203125 74.024353 17677.425781 84.081413 251017.140625 85.10183 103493.304688 86.096909 95121.835938 87.100067 29349.589844 88.03466 39217.898438 88.039879 851154.625 92.552383 89296.804688 98.060303 25861.59375 100.112427 49277.628906 104.052994 26258.570312 106.094398 17025.341797 115.086662 18235.644531 116.070847 2260812.0 130.049561 42074.738281 130.08609 74398.304688 132.101685 22189.21875 149.011322 17552.869141 151.031784 17957.876953 206.360184 17858.962891 214.250839 19436.898438 228.234314 21240.330078 228.268372 906921.6875 238.252686 30300.128906 254.283646 23002.935547 280.2995 5018304.0 282.315216 42988.699219 284.233826 21679.0625 284.257904 1167327.625 296.330719 192329.09375 297.260315 24673.644531 297.291382 280930.6875 297.334198 3586745.75 298.26886 16743.427734 298.309021 50810.125 307.31012 52725.414062 315.256226 26446.710938 315.290771 252291.59375 325.320923 2214396.5 326.224426 52596.308594 326.30484 7957519.5 326.366791 29091.121094 326.38559 67311.804688 343.293182 1598587.625 343.335449 4405731.0 343.421783 23730.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016354784 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-19(20(23)24)16-15-17-21/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=OGOGMYMZGVLNMZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:4577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354784 SCANS=11757 57.070759 1901.386963 59.69606 2257.891846 70.06588 31371.533203 73.06144 1900.565186 78.218407 2387.70752 85.101547 1925.963867 88.03978 10060.333008 92.550377 9869.125977 97.100906 2770.700928 98.984413 2806.231689 105.034172 11053.376953 116.070847 60973.480469 128.143204 6515.223633 128.930786 2547.893066 158.116989 2480.202637 159.982941 2718.369141 163.075287 19868.904297 174.991837 2669.76416 198.222092 15781.538086 207.746719 2094.610352 228.267853 17348.011719 240.232056 58606.738281 268.05484 2101.770996 280.299622 53673.988281 283.429138 2439.263672 284.257477 17144.816406 289.247437 2258.082275 297.290161 3485.723145 297.333832 7369.254883 302.142883 6174.366211 315.290619 10921.605469 325.321228 28176.384766 326.266724 4868.161621 326.304962 107765.304688 343.2229 4398.315918 343.291809 49257.570312 343.332306 77736.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016354785 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-19(20(23)24)16-15-17-21/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=OGOGMYMZGVLNMZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354785 SCANS=11758 57.070999 138196.359375 58.145321 47417.234375 59.166328 47690.277344 60.045261 51505.882812 69.670158 43384.511719 70.065903 8469325.0 70.156464 53445.925781 71.086288 284824.28125 84.081367 517169.09375 85.101799 324181.78125 88.039833 462688.65625 92.548592 122819.148438 92.55455 107223.328125 98.060402 64318.578125 104.053436 64701.566406 115.086861 58830.671875 116.054176 131029.953125 116.070847 19147576.0 130.086349 213244.875 156.455811 54093.132812 214.250412 54857.996094 228.268387 5535330.5 234.508484 53432.449219 280.299469 12784065.0 282.315613 149071.921875 284.257965 769455.75 297.28952 204193.5 297.333893 881392.8125 298.308441 257695.65625 307.310242 177977.96875 315.291382 352128.375 325.32077 7811345.5 326.224579 156474.1875 326.304901 26106694.0 326.366638 115498.023438 326.385712 190943.125 343.293213 1401659.875 343.331421 22491906.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354786 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Pentadecanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(21)20(23)24/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=WRNGUMBFKAGUEI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354786 SCANS=11759 57.070782 86047.546875 57.2896 15140.97168 60.045238 85423.914062 64.912277 14840.84082 68.77343 15907.817383 69.07077 17584.28125 70.065903 1594489.75 70.069489 24460.875 71.086273 102657.710938 71.089439 20810.203125 74.024353 17677.425781 84.081413 251017.140625 85.10183 103493.304688 86.096909 95121.835938 87.100067 29349.589844 88.03466 39217.898438 88.039879 851154.625 92.552383 89296.804688 98.060303 25861.59375 100.112427 49277.628906 104.052994 26258.570312 106.094398 17025.341797 115.086662 18235.644531 116.070847 2260812.0 130.049561 42074.738281 130.08609 74398.304688 132.101685 22189.21875 149.011322 17552.869141 151.031784 17957.876953 206.360184 17858.962891 214.250839 19436.898438 228.234314 21240.330078 228.268372 906921.6875 238.252686 30300.128906 254.283646 23002.935547 280.2995 5018304.0 282.315216 42988.699219 284.233826 21679.0625 284.257904 1167327.625 296.330719 192329.09375 297.260315 24673.644531 297.291382 280930.6875 297.334198 3586745.75 298.26886 16743.427734 298.309021 50810.125 307.31012 52725.414062 315.256226 26446.710938 315.290771 252291.59375 325.320923 2214396.5 326.224426 52596.308594 326.30484 7957519.5 326.366791 29091.121094 326.38559 67311.804688 343.293182 1598587.625 343.335449 4405731.0 343.421783 23730.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016354787 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(21)20(23)24/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=WRNGUMBFKAGUEI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:4577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354787 SCANS=11760 57.070759 1901.386963 59.69606 2257.891846 70.06588 31371.533203 73.06144 1900.565186 78.218407 2387.70752 85.101547 1925.963867 88.03978 10060.333008 92.550377 9869.125977 97.100906 2770.700928 98.984413 2806.231689 105.034172 11053.376953 116.070847 60973.480469 128.143204 6515.223633 128.930786 2547.893066 158.116989 2480.202637 159.982941 2718.369141 163.075287 19868.904297 174.991837 2669.76416 198.222092 15781.538086 207.746719 2094.610352 228.267853 17348.011719 240.232056 58606.738281 268.05484 2101.770996 280.299622 53673.988281 283.429138 2439.263672 284.257477 17144.816406 289.247437 2258.082275 297.290161 3485.723145 297.333832 7369.254883 302.142883 6174.366211 315.290619 10921.605469 325.321228 28176.384766 326.266724 4868.161621 326.304962 107765.304688 343.2229 4398.315918 343.291809 49257.570312 343.332306 77736.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016354788 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Pentadecanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C20H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-22-18-15-16-19(21)20(23)24/h19,22H,2-18,21H2,1H3,(H,23,24) INCHIAUX=WRNGUMBFKAGUEI-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354788 SCANS=11761 57.070999 138196.359375 58.145321 47417.234375 59.166328 47690.277344 60.045261 51505.882812 69.670158 43384.511719 70.065903 8469325.0 70.156464 53445.925781 71.086288 284824.28125 84.081367 517169.09375 85.101799 324181.78125 88.039833 462688.65625 92.548592 122819.148438 92.55455 107223.328125 98.060402 64318.578125 104.053436 64701.566406 115.086861 58830.671875 116.054176 131029.953125 116.070847 19147576.0 130.086349 213244.875 156.455811 54093.132812 214.250412 54857.996094 228.268387 5535330.5 234.508484 53432.449219 280.299469 12784065.0 282.315613 149071.921875 284.257965 769455.75 297.28952 204193.5 297.333893 881392.8125 298.308441 257695.65625 307.310242 177977.96875 315.291382 352128.375 325.32077 7811345.5 326.224579 156474.1875 326.304901 26106694.0 326.366638 115498.023438 326.385712 190943.125 343.293213 1401659.875 343.331421 22491906.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354789 PEPMASS=376.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-23(24(26)27)21-22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3,(H,26,27) INCHIAUX=NIROWNBJLSYTSS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354789 SCANS=11762 51.52742 48294.796875 53.455158 48368.773438 56.93148 57017.746094 57.070919 468515.3125 64.796028 59794.285156 71.08625 516925.15625 82.577103 144030.03125 85.101913 463369.125 88.039886 524486.75 88.044807 97271.5625 92.551651 286907.09375 94.078163 177247.5 103.05455 764512.4375 105.070091 963558.0625 105.076668 70448.289062 107.049347 570050.25 109.4851 57806.621094 116.908203 65831.390625 117.069923 70692.851562 120.080917 11846830.0 120.219254 54923.148438 131.049103 1721114.5 134.08548 87898.757812 134.096313 4240017.5 134.106964 124358.523438 149.059708 541065.5625 150.346786 65438.675781 162.09137 282517.4375 163.260452 62518.085938 166.086166 1747665.75 228.268341 637668.3125 240.268692 92305.023438 266.284515 135141.5 284.258179 661852.0625 298.254181 72456.765625 312.286804 122324.375 320.305756 75275.15625 330.232422 452193.5 330.315002 73070992.0 330.378387 364080.46875 330.397339 461883.5625 333.232544 60365.910156 358.310516 342778.90625 360.550079 72205.59375 366.26178 75547.453125 376.107819 102478.757812 376.219604 522057.0 376.320435 79449912.0 376.419342 563932.0 376.447357 182900.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016354790 PEPMASS=376.32 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C24H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-23(24(26)27)21-22-18-15-14-16-19-22/h14-16,18-19,23,25H,2-13,17,20-21H2,1H3,(H,26,27) INCHIAUX=NIROWNBJLSYTSS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354790 SCANS=11763 51.317661 52820.585938 57.070759 152515.421875 59.77309 59357.011719 65.424683 58387.28125 71.086037 294200.8125 79.772537 77520.515625 79.826553 55296.613281 81.124077 56734.589844 85.101578 294047.28125 88.039627 303173.03125 88.048508 63946.628906 92.547791 155390.96875 92.554047 208436.625 94.07814 104372.375 102.168533 59736.796875 103.054581 480084.40625 105.070038 509140.5625 107.049454 278260.78125 113.937523 66423.335938 120.080917 5959714.5 120.087837 58346.28125 127.66613 75771.0 131.049103 998690.6875 134.096344 2194709.75 137.329514 75716.671875 149.059082 267449.125 162.091949 169739.890625 166.086121 762872.8125 177.780396 66373.335938 228.266815 364632.25 240.268433 101406.289062 247.60733 68180.757812 267.117859 68111.601562 284.258606 285270.9375 288.384003 79123.242188 330.231964 257304.546875 330.315002 39133372.0 330.378387 201502.9375 330.394684 186368.53125 358.30957 203367.765625 376.220551 268401.125 376.243286 181403.078125 376.320374 42429488.0 376.418518 288346.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016354791 PEPMASS=326.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19(21)20(22)23/h19H,2-18H2,1H3,(H,22,23) INCHIAUX=YJWPGUYVIDPHIS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354791 SCANS=11764 57.068508 136882.9375 57.070869 349466.8125 60.528889 118304.328125 69.462128 113029.867188 70.065651 4204419.0 70.073921 276146.46875 71.086128 280325.875 75.495193 117012.507812 81.574173 473890.0625 84.08136 3887130.25 85.101707 221152.75 92.547447 181894.09375 92.553833 680793.3125 104.040901 115249.992188 110.790993 134010.734375 116.070839 2961627.75 260.115295 119432.265625 280.235291 1010967.8125 280.248688 537583.1875 280.299469 146411440.0 280.350433 888178.25 280.36377 970277.5 308.295227 141395.859375 326.156036 272611.46875 326.202026 511180.15625 326.224854 1898480.25 326.240509 1565200.5 326.304901 257301648.0 326.368408 1299483.125 326.385742 1799833.75 326.408508 681873.8125 326.430786 344453.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354792 PEPMASS=326.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19(21)20(22)23/h19H,2-18H2,1H3,(H,22,23) INCHIAUX=YJWPGUYVIDPHIS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354792 SCANS=11765 57.07085 687947.6875 58.040298 379974.28125 68.190788 375700.59375 70.065613 8090198.5 70.073708 715529.6875 80.82412 407030.65625 81.574249 1174930.375 81.578613 496495.5 84.08136 7178801.0 85.101639 877935.25 88.085007 439736.1875 92.55127 750177.9375 110.023643 506329.78125 116.070801 5447283.0 280.235626 1667330.0 280.248138 1485260.625 280.299469 289259328.0 280.362823 2129172.75 326.155945 815424.4375 326.201935 1275437.875 326.224396 4368199.0 326.240387 3456080.0 326.304871 645314944.0 326.367065 3572445.5 326.385193 4655362.0 342.110016 526258.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354793 PEPMASS=348.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Pentadecanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19(21)20(22)23/h19H,2-18H2,1H3,(H,22,23) INCHIAUX=YJWPGUYVIDPHIS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354793 SCANS=11766 57.070641 2669.681396 60.146469 1816.98877 61.011089 2409.310059 62.47282 2084.031494 62.661209 2287.229736 71.085823 5953.86377 84.46048 2822.60083 85.101372 5148.239746 86.482071 2235.894287 87.624603 2330.575928 88.039513 4261.805176 89.022079 4424.896484 92.549316 8420.842773 102.054497 2823.038818 103.054451 4373.748535 105.069748 8024.029785 107.048759 3604.864014 111.283257 2714.15332 120.08094 81197.28125 131.048737 12761.087891 133.031967 13993.052734 134.034485 5990.37207 134.096359 29393.574219 135.018051 3073.08667 135.027451 45889.464844 135.03653 3392.531494 149.059113 3487.761475 152.05394 3975.557373 152.9543 2236.169678 166.085587 12182.146484 200.236496 6088.758789 236.682358 2872.593018 252.267975 34604.136719 253.270706 3790.535889 254.274933 13660.744141 298.275085 7201.067383 300.277313 4479.931152 301.273682 4449.126465 302.211548 3855.911621 302.284302 534750.25 320.289581 2496.978027 330.279266 4106.243652 342.624878 2779.468506 348.202911 3745.800781 348.213318 3814.075439 348.289032 673601.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354794 PEPMASS=343.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Pentadecanal (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19(21)20(22)23/h19H,2-18H2,1H3,(H,22,23) INCHIAUX=YJWPGUYVIDPHIS-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354794 SCANS=11767 57.070782 86047.546875 57.2896 15140.97168 60.045238 85423.914062 64.912277 14840.84082 68.77343 15907.817383 69.07077 17584.28125 70.065903 1594489.75 70.069489 24460.875 71.086273 102657.710938 71.089439 20810.203125 74.024353 17677.425781 84.081413 251017.140625 85.10183 103493.304688 86.096909 95121.835938 87.100067 29349.589844 88.03466 39217.898438 88.039879 851154.625 92.552383 89296.804688 98.060303 25861.59375 100.112427 49277.628906 104.052994 26258.570312 106.094398 17025.341797 115.086662 18235.644531 116.070847 2260812.0 130.049561 42074.738281 130.08609 74398.304688 132.101685 22189.21875 149.011322 17552.869141 151.031784 17957.876953 206.360184 17858.962891 214.250839 19436.898438 228.234314 21240.330078 228.268372 906921.6875 238.252686 30300.128906 254.283646 23002.935547 280.2995 5018304.0 282.315216 42988.699219 284.233826 21679.0625 284.257904 1167327.625 296.330719 192329.09375 297.260315 24673.644531 297.291382 280930.6875 297.334198 3586745.75 298.26886 16743.427734 298.309021 50810.125 307.31012 52725.414062 315.256226 26446.710938 315.290771 252291.59375 325.320923 2214396.5 326.224426 52596.308594 326.30484 7957519.5 326.366791 29091.121094 326.38559 67311.804688 343.293182 1598587.625 343.335449 4405731.0 343.421783 23730.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016354795 PEPMASS=316.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16-20)18(21)22/h17,19-20H,2-16H2,1H3,(H,21,22) INCHIAUX=XEQULALBAJTLFC-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354795 SCANS=11768 52.34853 1936.198486 56.050259 5737.685547 57.070831 20086.523438 60.045261 30921.712891 70.06588 12675.708984 71.086212 20395.646484 72.960281 2192.970947 74.056953 4309.299316 74.060669 29550.259766 79.070343 4038.37085 85.1017 23437.71875 88.039833 32628.886719 88.095261 2237.592529 88.103416 2226.692871 92.033493 7282.763184 92.5476 5473.564453 92.553879 15592.794922 94.867661 2098.557373 97.101784 3411.440186 102.037399 3092.628174 102.055168 16071.185547 102.091728 6085.95459 106.050087 56263.742188 115.075706 2960.464355 116.071083 7623.598145 116.107048 2607.88208 120.06572 5504.977539 121.064774 3688.835693 135.493622 2286.171875 135.619171 2664.756348 146.797333 2406.863525 167.782867 2614.441406 216.122971 2714.221436 218.370102 2422.337158 227.604492 2983.949219 252.268433 42127.558594 256.22583 3954.827393 270.278717 508070.0625 270.303467 17304.302734 272.258728 3308.182129 280.262878 7095.787109 286.255676 10625.067383 287.257904 7174.937012 288.252014 207323.390625 298.274139 184255.625 299.275848 3419.05542 316.20694 12496.661133 316.250916 84401.148438 316.283936 1305607.0 325.376129 2624.645752 END IONS BEGIN IONS TITLE=CCMSLIB00016354796 PEPMASS=316.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16-20)18(21)22/h17,19-20H,2-16H2,1H3,(H,21,22) INCHIAUX=XEQULALBAJTLFC-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354796 SCANS=11769 51.804539 2051.879883 55.628269 2069.178223 56.0504 18489.990234 57.07077 30670.912109 57.143661 1910.438477 58.065708 2603.064941 60.045052 7633.290527 60.301559 2173.511719 69.070534 3504.484619 70.065437 8705.916992 70.853897 2186.503418 71.086258 42294.234375 71.88578 2327.959717 72.081337 5025.644531 74.060753 67394.15625 79.069893 4463.926758 83.085968 5214.429199 84.081299 3204.399414 85.101669 32968.964844 88.039543 6865.773438 88.076103 6837.69043 92.551918 12035.522461 97.101387 3110.227783 98.060188 7664.249512 102.055351 89042.554688 106.049911 10880.507812 115.210854 2554.053223 116.070824 42510.40625 120.057289 3104.228027 120.065697 45122.164062 126.127541 3153.811035 135.128799 2681.88501 156.794739 2619.290283 165.305389 2345.360596 170.673645 2764.652344 204.165115 2725.71875 213.149643 2501.473633 219.484055 2920.261963 252.268082 128607.875 252.29451 5304.802734 254.283569 7592.842773 270.218903 4453.632812 270.278687 668615.75 272.09375 3034.746826 272.258545 31639.539062 280.263245 62074.644531 288.253204 4281.890137 298.27356 513365.1875 316.185974 3950.643066 316.207764 11413.055664 316.222412 7053.758789 316.284119 1676787.0 316.345551 8845.145508 316.360565 11625.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016354797 PEPMASS=316.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Pentadecanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C18H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-17(16-20)18(21)22/h17,19-20H,2-16H2,1H3,(H,21,22) INCHIAUX=XEQULALBAJTLFC-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354797 SCANS=11770 50.060589 12715.344727 56.050369 85513.265625 57.070801 386820.0625 60.045238 734344.9375 60.801708 14864.152344 68.495667 16624.486328 69.070557 22840.240234 70.06263 18390.419922 70.065849 272065.625 71.086273 496524.8125 74.060707 538981.9375 79.069031 64216.644531 79.073143 16456.691406 83.085854 23739.800781 84.044708 42692.652344 85.101784 443596.03125 88.034653 31461.431641 88.039864 604276.5625 89.14669 18398.240234 90.001892 16284.324219 92.548897 59894.175781 92.555069 33110.800781 99.116859 20983.576172 99.170563 16954.625 102.05542 117401.953125 104.108177 17156.009766 106.050117 1112673.5 129.622986 18036.910156 138.741226 17264.203125 186.26413 18265.826172 226.252335 31478.945312 243.359039 22439.75 252.267914 654127.5 270.278625 9890293.0 280.263214 56302.292969 286.274536 29851.390625 298.273438 3020006.5 316.185699 55081.28125 316.207886 192014.453125 316.222992 184029.1875 316.284088 26683562.0 316.345367 107403.203125 316.361511 201019.15625 316.404175 37037.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016354798 PEPMASS=330.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(17(2)21)19(22)23/h17-18,20-21H,3-16H2,1-2H3,(H,22,23) INCHIAUX=CHVHXAJAVNSFEN-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354798 SCANS=11771 55.11269 31827.378906 56.0504 466916.71875 56.061619 27776.535156 57.070889 552103.375 64.472412 27742.275391 69.070534 104092.757812 70.065933 135266.4375 71.082458 45377.546875 71.086304 676161.875 72.081367 129236.351562 74.05658 53137.425781 74.060783 1062934.5 75.007027 71007.859375 82.573273 71018.398438 83.086113 122127.21875 84.045036 53243.703125 84.0812 70177.9375 85.101807 537925.6875 88.039673 131862.09375 88.076103 143975.625 90.03772 328965.78125 91.041183 67173.742188 92.033546 641261.1875 92.551628 113384.859375 97.101639 128117.03125 98.060402 122506.4375 99.117149 39133.742188 102.037651 592082.125 102.055359 1184097.75 102.091812 39131.785156 103.001602 81968.398438 104.053322 218139.359375 105.056824 44822.59375 106.049049 360551.71875 111.117111 70714.859375 116.034027 39093.808594 116.070831 625290.25 118.032204 111260.078125 120.028084 142939.609375 120.035698 30592.601562 120.065788 472407.40625 124.627403 30319.763672 129.347946 33239.714844 130.032288 249237.34375 130.086029 150164.34375 134.04393 35128.003906 201.368561 38663.839844 226.252655 53360.25 228.269241 39304.902344 238.250137 38727.425781 252.267975 79655.554688 254.281525 57022.070312 256.26239 56757.710938 266.283966 2771437.75 267.287811 116301.539062 268.290955 432390.15625 270.223785 143980.4375 270.245605 104204.054688 270.276184 60596.394531 278.281311 38421.550781 282.314514 234499.203125 283.317749 103827.578125 284.260986 142844.203125 284.269562 180135.171875 284.294403 8818480.0 284.322449 1188561.375 284.361023 70614.257812 286.273712 561480.0 294.278931 911479.1875 298.219635 318575.75 298.271759 57624.390625 300.271271 754105.875 301.275177 884611.9375 302.195953 75926.070312 302.268829 18448782.0 312.29071 6884320.5 313.292572 76385.796875 330.177795 43115.226562 330.186523 54266.125 330.264526 6727901.5 330.299866 21814794.0 334.927887 35071.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016354799 PEPMASS=330.3 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Pentadecanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C19H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-18(17(2)21)19(22)23/h17-18,20-21H,3-16H2,1-2H3,(H,22,23) INCHIAUX=CHVHXAJAVNSFEN-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354799 SCANS=11772 54.376831 8255.300781 56.050388 518293.09375 56.052601 10658.890625 56.053181 22914.611328 57.066582 13718.910156 57.07082 799204.625 57.073071 13890.424805 58.06601 65829.4375 66.041107 9068.47168 66.570412 10812.893555 69.070763 44475.179688 70.065964 138860.90625 71.072639 26923.078125 71.086304 988527.1875 72.08149 120783.90625 74.060768 1734278.375 75.03257 14106.928711 76.040047 40548.0625 78.071297 20207.589844 82.57328 64189.589844 83.086166 67364.421875 83.232933 9993.888672 84.044907 72485.375 84.08139 93056.804688 85.096573 19739.496094 85.101784 778479.625 85.107101 17070.675781 88.039932 21306.341797 88.076286 289738.09375 92.033867 12909.020508 92.554176 27700.742188 95.086067 11022.607422 97.1017 54680.074219 98.060516 177515.25 98.096832 15920.737305 99.117233 48753.15625 102.037857 11835.919922 102.050087 36165.339844 102.055344 2055829.625 111.117577 18085.746094 112.112488 39756.328125 113.132782 27415.099609 116.070847 1111894.125 116.193626 11053.348633 120.065666 713739.5 126.127953 27013.578125 127.147919 14771.130859 130.08757 10621.087891 136.600906 11050.070312 141.16333 12633.97168 208.626511 12464.375977 226.253204 47322.574219 238.252655 28847.931641 240.269394 21137.056641 256.264099 51420.242188 266.283936 2904894.75 266.528778 12146.043945 268.269592 14591.587891 268.2995 206313.578125 270.279419 56176.335938 284.210175 43653.480469 284.228455 85556.65625 284.294434 12474687.0 286.273529 777038.125 294.252686 18969.3125 294.278748 1295728.75 302.26944 137342.0625 312.214569 75245.289062 312.229279 62868.480469 312.289276 10132417.0 312.349823 47292.3125 312.364502 72929.617188 312.386169 24742.408203 327.402069 14129.429688 330.147949 22446.701172 330.194 69527.109375 330.217804 263464.15625 330.234344 179883.515625 330.299835 32334376.0 330.365601 168204.078125 330.381714 230167.421875 330.406067 71305.398438 330.428375 34950.296875 330.473328 23561.017578 333.238434 24570.486328 END IONS BEGIN IONS TITLE=CCMSLIB00016354800 PEPMASS=415.331 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-27-25(26(29)30)20-22-21-28-24-18-15-14-17-23(22)24/h14-15,17-18,21,25,27-28H,2-13,16,19-20H2,1H3,(H,29,30) INCHIAUX=SUEGWDPCSHMQQZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354800 SCANS=11773 54.396271 22300.583984 57.070671 113714.117188 60.045269 219832.140625 71.086166 132700.765625 74.02433 69396.265625 81.481056 28601.890625 83.086128 30613.558594 85.101936 95805.109375 88.039886 2760273.25 88.044212 25509.265625 88.047783 46004.285156 92.549057 84910.6875 92.555283 64945.128906 99.117081 28373.625 115.054176 56287.363281 117.057518 98873.273438 117.070831 26930.417969 118.065323 408216.84375 130.065674 92606.242188 132.060272 160811.203125 132.08078 20956616.0 132.097183 95532.5625 132.101547 161683.546875 142.064621 47171.039062 144.04425 39415.675781 144.080673 1120626.625 146.036179 35907.167969 146.059952 5651487.0 159.571655 25556.947266 160.075455 101852.9375 170.059784 335383.28125 181.666229 29811.060547 188.035309 120203.914062 188.043686 88541.90625 188.05751 305910.9375 188.070435 16292344.0 188.105591 90640.960938 228.26825 517222.65625 228.289185 51623.753906 238.253555 76810.382812 284.257996 5372857.0 299.024261 28936.353516 326.30545 68470.898438 369.326355 718494.0 398.302063 68385.367188 415.33136 9035253.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354801 PEPMASS=415.332 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-27-25(26(29)30)20-22-21-28-24-18-15-14-17-23(22)24/h14-15,17-18,21,25,27-28H,2-13,16,19-20H2,1H3,(H,29,30) INCHIAUX=SUEGWDPCSHMQQZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354801 SCANS=11774 57.07066 617595.375 60.045311 1427716.875 71.086182 695838.9375 74.024162 341369.15625 76.03936 195530.8125 81.085312 189595.09375 85.10173 732273.625 88.039902 18648016.0 88.047798 370224.625 92.550003 844832.5625 117.057114 1004446.1875 118.065247 2932101.5 119.258858 205713.90625 124.019768 191174.546875 130.065292 488673.4375 130.548615 203293.0625 132.060272 968759.9375 132.080795 130743160.0 132.097198 647048.375 132.101517 982223.3125 142.06517 631451.5625 143.072876 319171.125 144.044174 422103.4375 144.080765 7781670.0 146.059982 40335804.0 160.075256 621127.9375 170.059952 2391409.75 188.035416 680935.5 188.043671 471119.71875 188.057678 1875386.75 188.070465 94485512.0 188.10553 538029.625 228.268341 2720840.75 238.251953 318805.875 284.258026 29947572.0 286.273865 250489.0 369.325989 3876530.25 415.331451 49329800.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354802 PEPMASS=437.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Pentadecanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C26H42N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19-27-25(26(29)30)20-22-21-28-24-18-15-14-17-23(22)24/h14-15,17-18,21,25,27-28H,2-13,16,19-20H2,1H3,(H,29,30) INCHIAUX=SUEGWDPCSHMQQZ-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354802 SCANS=11775 70.142326 2776.278809 71.086197 3936.408936 83.076752 2903.028564 85.10144 2603.214355 91.058746 2953.903564 92.552094 4365.907715 100.677513 2523.253662 124.63517 2707.715088 136.02034 2542.047119 144.338684 2952.006348 181.060532 14560.001953 182.057465 71624.421875 195.0755 3318.661133 210.052567 53382.253906 210.071518 3588.298096 254.284271 47616.429688 255.260147 4564.031738 255.287186 114752.945312 256.006409 2994.352051 262.20929 4022.087646 262.250305 209975.0625 280.260651 44808.683594 300.254578 4407.865234 300.289398 114849.609375 301.242828 4461.968262 301.264465 4483.117188 301.292633 314911.0 302.296265 7673.836914 303.276367 3069.481689 306.214081 6282.412598 306.239868 315659.40625 326.304779 20755.013672 343.809967 2873.496826 391.29541 31002.451172 419.301086 2882.471436 437.312927 624416.6875 437.377777 6367.849121 END IONS BEGIN IONS TITLE=CCMSLIB00016354803 PEPMASS=392.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-23(24(27)28)20-21-15-17-22(26)18-16-21/h15-18,23,25-26H,2-14,19-20H2,1H3,(H,27,28) INCHIAUX=XQEMXBYEUMFJEG-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354803 SCANS=11776 51.273579 36832.34375 53.64954 31093.376953 57.0709 376721.53125 57.77013 31168.650391 70.434624 47191.828125 71.086327 468096.3125 85.101753 400155.5625 86.576012 82584.992188 88.039864 98450.046875 91.054802 324595.4375 92.550301 60921.726562 95.049828 225536.5625 95.314423 35115.558594 98.076576 114047.4375 103.05468 69862.257812 107.049873 97450.65625 109.064903 50550.832031 119.049316 3729376.5 121.064972 1548980.125 121.164581 38419.121094 123.044167 6456595.0 126.270393 37562.433594 135.067688 75833.539062 136.067368 57277.734375 136.075607 3479266.75 137.059402 139048.671875 147.043945 5764465.0 150.078934 51159.027344 150.091293 1375088.25 161.584641 41930.199219 165.02594 63571.515625 165.054535 10778223.0 174.934647 43298.953125 178.085968 198333.75 182.081375 487217.78125 226.251785 69695.664062 228.268341 7851840.0 240.245682 59944.007812 240.268341 176128.4375 284.257904 126482.15625 303.362732 41764.882812 346.197235 92879.21875 346.223053 273072.65625 346.239777 246134.703125 346.309998 37533092.0 346.380096 186933.328125 346.398132 269252.1875 374.305786 327235.875 392.208374 384042.625 392.232788 217708.90625 392.315338 55631188.0 392.42218 330628.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354804 PEPMASS=414.297 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Pentadecanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-25-23(24(27)28)20-21-15-17-22(26)18-16-21/h15-18,23,25-26H,2-14,19-20H2,1H3,(H,27,28) INCHIAUX=XQEMXBYEUMFJEG-UHFFFAOYSA-N PUBMED=Pentadecanal_Amine_batch1_P1_C1.mzML:scan:645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354804 SCANS=11777 52.929131 1927.94751 54.823792 2039.039551 64.882133 2452.878418 66.602547 2061.77002 72.081284 2699.904297 72.748711 2404.688232 83.721207 2352.874268 84.154358 2701.00415 85.610939 2367.647949 85.897163 2132.2146 92.553108 5709.967285 95.227623 2345.172119 106.044777 2381.743408 109.372124 2654.704346 132.080795 4562.233887 163.865479 2959.10376 168.080048 2914.234131 175.097595 66046.992188 188.070465 3489.020508 202.650909 2791.963867 286.273132 14298.124023 349.756348 2838.477051 397.292297 27842.195312 414.297302 355933.40625 414.353394 9080.795898 414.411865 5023.256836 END IONS BEGIN IONS TITLE=CCMSLIB00016354805 PEPMASS=298.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H27NO4/c1-12(2)6-4-7-13(3)10-11-17-14(16(20)21)8-5-9-15(18)19/h6,10,14,17H,4-5,7-9,11H2,1-3H3,(H,18,19)(H,20,21)/b13-10+ INCHIAUX=NVTRHRYHLYGPKO-JLHYYAGUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354805 SCANS=11778 50.457249 5130.961426 51.87812 4885.03418 53.039688 5846.787598 55.018841 7408.670898 56.400501 5123.791992 57.070709 18919.214844 61.851551 4318.155273 65.458366 5851.04248 66.379936 4631.590332 67.054939 45538.113281 69.067413 2862.879883 69.070602 113986.484375 69.074142 10550.417969 71.049744 6618.570312 71.086014 11120.28125 79.054817 78996.390625 81.034378 13195.004883 81.060593 25313.076172 81.070473 3239399.75 81.078423 15586.854492 81.080437 24160.560547 82.06572 12083.956055 84.173149 6152.735352 86.097038 6666.032715 87.100594 6901.932617 92.549797 31335.644531 93.07048 9064.063477 95.085953 718841.5 98.060417 528998.125 98.096878 10527.443359 99.044144 8540.772461 102.054573 9153.672852 107.086082 12888.1875 109.101257 48058.179688 110.060417 13632.52832 116.07074 604335.75 128.070587 267847.1875 128.106964 23845.615234 129.110504 15803.833984 135.117218 10256.662109 136.11998 13753.025391 137.132294 950796.25 141.127319 15030.586914 144.065399 1082176.25 145.04921 19138.396484 145.133347 72209.695312 146.080902 11445.078125 146.137421 42022.203125 151.075348 16227.005859 153.126892 10341.006836 154.130463 13124.527344 156.065323 111345.140625 157.133499 22645.300781 158.136276 12594.144531 162.075836 2389296.5 162.103912 17667.318359 174.075882 383400.28125 211.587418 6402.753906 280.24588 11530.710938 298.147675 6909.990723 298.203094 131443.59375 298.255615 111488.632812 298.292114 87686.390625 314.739868 6573.882324 END IONS BEGIN IONS TITLE=CCMSLIB00016354806 PEPMASS=298.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C16H27NO4/c1-12(2)6-4-7-13(3)10-11-17-14(16(20)21)8-5-9-15(18)19/h6,10,14,17H,4-5,7-9,11H2,1-3H3,(H,18,19)(H,20,21)/b13-10+ INCHIAUX=NVTRHRYHLYGPKO-JLHYYAGUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354806 SCANS=11779 55.018921 15006.165039 56.050522 19794.425781 56.375671 13794.416992 57.07074 45452.664062 60.762779 14346.837891 61.819649 13565.448242 65.884247 14483.06543 67.055031 77135.773438 67.659607 14701.086914 69.070618 224519.03125 71.086418 15668.371094 79.054848 154361.765625 80.1894 17677.134766 81.070503 6206804.5 81.080139 27012.833984 82.065613 37785.125 92.553223 49374.25 95.079758 42954.761719 95.085983 1354377.375 95.092232 36432.898438 98.060432 1091573.125 99.043877 19358.484375 100.310799 16096.489258 100.917557 15860.856445 109.101677 70934.789062 110.060623 22754.681641 116.064209 16953.847656 116.070778 1207620.375 121.084282 42146.832031 128.070618 563471.6875 137.121445 16518.808594 137.13237 1613809.25 144.06543 1936628.0 145.049042 23716.943359 146.081146 33355.757812 151.759842 15425.183594 156.065216 169253.390625 157.095413 17272.46875 162.075897 4329347.0 173.482361 17794.123047 174.075989 703981.0625 176.089569 19310.880859 181.104843 23241.388672 182.107422 21963.109375 183.109909 27695.369141 195.553162 18712.601562 236.109756 33188.167969 238.114716 25278.271484 257.862701 17786.0625 263.099945 21825.716797 263.586456 21482.273438 298.197632 183300.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354807 PEPMASS=304.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC/C=C(\C)CCC=C(C)C)ccc1O INCHI=InChI=1S/C19H29NO2/c1-15(2)6-5-7-16(3)10-12-20-13-11-17-8-9-18(21)19(14-17)22-4/h6,8-10,14,20-21H,5,7,11-13H2,1-4H3/b16-10+ INCHIAUX=JBALOLSROMGTRP-MHWRWJLKSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354807 SCANS=11780 53.747829 58589.617188 57.07069 255634.640625 67.05497 487609.0 69.070633 2918924.0 69.073486 61084.5625 72.819923 73715.796875 79.054878 826108.1875 81.070473 33378088.0 91.054558 420041.78125 92.554443 174361.078125 93.07061 97436.976562 95.049423 192482.546875 95.079582 163507.390625 95.08596 7859473.0 99.851143 70559.382812 109.101753 597856.875 119.049133 905227.9375 120.080566 104202.125 131.049133 165756.0625 131.058655 89151.148438 136.051361 188149.25 137.059647 459011.34375 137.121033 151442.375 137.132309 7629350.5 138.424393 70645.453125 148.075531 122000.914062 148.189133 69180.789062 151.049927 384232.96875 151.055573 342995.0 151.07518 56144572.0 151.09552 249201.8125 151.100677 390286.59375 151.107605 121741.671875 163.074997 713440.25 166.086487 280225.28125 168.101654 13331963.0 175.075562 125017.195312 177.090973 103264.203125 180.101562 2949051.25 189.090012 120390.273438 203.106293 207154.65625 217.929398 80763.0625 219.13707 146678.890625 231.137512 151972.015625 242.317062 78738.367188 244.870239 84167.382812 287.198334 216936.734375 288.683929 74788.570312 304.226288 4408837.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354808 PEPMASS=331.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C19H26N2O3/c1-14(2)5-4-6-15(3)11-12-20-17-9-7-16(8-10-17)19(24)21-13-18(22)23/h5,7-11,20H,4,6,12-13H2,1-3H3,(H,21,24)(H,22,23)/b15-11+ INCHIAUX=IDQAYENEPYJLDK-RVDMUPIBSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354808 SCANS=11781 53.843319 11541.302734 54.88398 14585.727539 62.748718 13426.115234 63.788189 11998.101562 64.041008 43266.804688 64.04425 17679.185547 65.03949 22348.859375 66.443069 13870.834961 67.054832 17249.0 68.050278 15872.219727 69.067192 36818.941406 69.070534 250708.953125 75.086563 14334.616211 79.054688 25988.746094 79.979263 13298.521484 81.065598 33948.433594 81.070457 1075875.75 81.075478 18958.148438 86.096748 15318.329102 92.049713 69917.703125 92.549652 39822.671875 95.085953 257982.4375 98.059952 17289.25 109.101387 23576.5625 115.057449 14885.597656 120.026627 51295.097656 120.030571 50399.695312 120.044456 9375353.0 120.062592 56288.761719 124.586594 13730.694336 128.070816 56802.558594 128.10701 26493.050781 129.074127 22149.601562 132.044113 200511.5625 137.132278 140901.96875 145.133408 210549.828125 156.065918 27136.083984 157.068832 20992.9375 157.133194 24402.425781 159.104004 19609.753906 161.070862 33827.402344 163.08638 31388.919922 174.076355 92389.382812 174.088898 20652.814453 175.079391 82386.210938 188.107254 20649.410156 191.093185 18436.943359 195.076462 91635.4375 207.076035 516284.90625 234.259277 17204.003906 256.113373 135031.921875 256.12439 105214.789062 256.169067 18898862.0 256.213806 104299.382812 256.225006 131540.03125 256.240814 48834.460938 256.272858 26056.205078 299.269714 51842.164062 331.200806 32154.058594 331.290283 52593.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016354809 PEPMASS=331.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_citral (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C19H26N2O3/c1-14(2)5-4-6-15(3)11-12-20-17-9-7-16(8-10-17)19(24)21-13-18(22)23/h5,7-11,20H,4,6,12-13H2,1-3H3,(H,21,24)(H,22,23)/b15-11+ INCHIAUX=IDQAYENEPYJLDK-RVDMUPIBSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354809 SCANS=11782 69.070732 2381.300537 70.333687 1815.033813 76.014793 1852.792114 76.102882 1800.972534 76.87191 2160.455078 79.176582 1833.497314 81.07048 17798.673828 92.553612 6803.777832 95.085831 4633.967285 114.091316 3563.737305 120.04454 138009.03125 120.051613 1667.326172 132.044205 6020.000977 132.101822 9700.414062 137.132339 2920.955811 137.395309 2620.131592 151.182251 2443.049072 157.096634 2714.296875 159.144028 2532.338867 174.076218 2942.219971 175.107498 3898.128418 195.076813 2517.28125 207.076279 20793.503906 231.339325 2126.810059 256.140594 3826.917236 256.169159 248278.234375 280.84552 2812.986084 331.197601 2748.610596 331.262848 5043.085938 348.703339 2316.038574 END IONS BEGIN IONS TITLE=CCMSLIB00016354810 PEPMASS=357.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C21H28N2O3/c1-14(2)5-4-6-15(3)9-10-22-20(21(25)26)11-16-13-23-19-8-7-17(24)12-18(16)19/h5,7-9,12-13,20,22-24H,4,6,10-11H2,1-3H3,(H,25,26)/b15-9+/t20-/m0/s1 INCHIAUX=NPVRMYIINUWAHM-ULXKQSRTSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354810 SCANS=11783 50.279991 181584.578125 50.282009 61043.710938 67.055077 76992.1875 69.070686 112763.585938 70.065788 578811.125 79.054672 87821.867188 81.070457 2172358.0 81.074348 37901.425781 81.075363 57666.089844 82.065849 75935.90625 84.081306 2265895.25 84.085312 33160.550781 89.317123 57564.199219 92.551567 242312.484375 95.085983 582264.3125 96.074783 53643.488281 96.081146 2070393.625 96.087601 56605.925781 98.096779 1683083.0 98.102867 116064.914062 100.295677 52648.773438 109.101151 79662.664062 110.096611 57946.597656 111.732437 47697.199219 111.874832 47008.792969 112.075813 65878.273438 113.107498 7380573.5 114.091309 126844.710938 124.0755 110491.546875 126.082314 75806.476562 126.091209 560546.8125 127.122902 132522.015625 128.070587 1126358.25 128.106918 55958.273438 129.101944 846684.9375 130.086243 621662.625 137.096588 92187.671875 137.107178 1640098.75 137.132065 547665.375 138.091095 2158919.75 139.122528 359786.03125 141.102219 1387218.125 142.086121 7667240.0 146.060028 113575.765625 147.112549 154367.703125 148.075073 76243.40625 153.10141 52364.875 155.084198 76644.4375 155.091644 169520.78125 155.117645 32698014.0 155.138046 173493.6875 155.14415 222467.0625 157.133469 77192.445312 158.081528 60065.707031 159.112595 4538736.5 159.126511 60236.582031 160.075821 511822.96875 162.054611 640517.5 166.086426 60155.796875 169.363892 47237.414062 171.11264 201638.78125 172.096573 520867.03125 175.086655 78985.523438 183.112595 1620837.0 184.079117 52495.582031 184.096573 3236601.5 186.054291 75789.0 189.105682 98485.351562 189.123199 2591565.75 201.084229 519107.34375 201.123093 83539192.0 201.153427 379853.46875 201.162323 584636.5 204.065247 3918985.0 218.078522 58326.363281 221.091293 671996.9375 233.091675 243781.796875 242.149765 59243.65625 325.247803 9344905.0 340.189941 201996.90625 357.273926 21731086.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354811 PEPMASS=357.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C21H28N2O3/c1-14(2)5-4-6-15(3)9-10-22-20(21(25)26)11-16-13-23-19-8-7-17(24)12-18(16)19/h5,7-9,12-13,20,22-24H,4,6,10-11H2,1-3H3,(H,25,26)/b15-9+/t20-/m0/s1 INCHIAUX=NPVRMYIINUWAHM-ULXKQSRTSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354811 SCANS=11784 50.340729 212057.390625 53.021309 221734.140625 54.17609 191852.15625 57.070641 306022.375 58.070461 210072.109375 67.054893 836961.1875 67.674828 205281.859375 67.801933 295400.21875 69.070557 2664162.0 79.054916 1738548.0 81.070488 59899216.0 84.687767 264224.71875 92.553223 1537276.125 93.070351 272908.625 95.086014 12640133.0 95.090446 307525.84375 95.09214 465422.75 109.101349 577874.75 117.793678 275911.28125 134.059906 934918.9375 137.132385 14498936.0 137.143326 498226.71875 146.059937 6877684.5 148.07547 4454974.0 148.086349 162156.53125 148.110794 239941.9375 158.059998 1098388.875 159.067535 596465.9375 160.039139 392902.28125 160.0755 17239840.0 162.054703 24474072.0 170.059525 321911.84375 172.075882 2053494.0 175.086441 2791661.75 176.070572 489732.6875 184.075775 326336.5 186.054611 2267997.0 187.086472 1474221.875 189.102142 4942352.5 198.054108 309038.625 198.092529 288805.5625 204.024628 870006.1875 204.065308 147966768.0 204.105148 1077347.0 212.106155 696285.9375 216.065323 2531458.25 217.55426 324102.03125 218.080673 1253510.375 221.091736 24940496.0 221.108643 303671.25 233.091797 9901916.0 251.940506 278022.46875 258.111176 970997.1875 272.126831 609549.0625 340.189941 8868053.0 345.619904 271828.40625 351.649719 247677.59375 357.217285 2146208.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354812 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCCCC(=O)O INCHI=InChI=1S/C16H29NO2/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(18)19/h8,11,17H,4-7,9-10,12-13H2,1-3H3,(H,18,19)/b15-11+ INCHIAUX=YTMYGJNAXZBOPF-RVDMUPIBSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354812 SCANS=11785 53.137661 50609.902344 54.070709 50498.613281 57.07056 142400.828125 61.355942 58644.746094 67.054939 249999.265625 69.070602 1599839.625 79.054893 505979.375 81.070473 18402442.0 92.552849 341916.46875 93.069969 74369.148438 93.396584 63642.640625 95.079659 95953.335938 95.085953 4117807.25 96.081177 314524.59375 97.06517 299413.25 98.09671 183608.359375 109.101433 198769.84375 114.09153 6232729.5 115.0756 935306.625 125.946411 66281.03125 126.091309 244754.484375 132.101807 19854876.0 137.121384 157466.453125 137.132309 5181207.0 144.101669 627314.4375 268.184418 91005.929688 268.226562 6951035.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354813 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCCCCC(=O)O INCHI=InChI=1S/C16H29NO2/c1-14(2)8-7-9-15(3)11-13-17-12-6-4-5-10-16(18)19/h8,11,17H,4-7,9-10,12-13H2,1-3H3,(H,18,19)/b15-11+ INCHIAUX=YTMYGJNAXZBOPF-RVDMUPIBSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354813 SCANS=11786 53.039371 122380.429688 55.055099 234790.265625 57.070621 472098.625 65.074097 130832.976562 67.054993 770805.5 69.066803 212758.390625 69.070587 6611243.0 70.373787 127164.101562 71.086273 200217.109375 73.065536 240436.890625 79.054863 1603799.25 81.057762 235802.203125 81.060532 399821.96875 81.07048 70238552.0 81.078018 333449.65625 81.080399 595369.625 81.086037 180039.984375 90.950203 129647.054688 92.549606 591101.8125 95.085953 17005698.0 96.08123 1231638.125 97.065086 1218870.875 97.476753 129883.789062 98.096916 508122.125 104.302803 134721.875 109.101578 923600.5625 114.091537 25494098.0 115.075569 3799733.5 126.091522 925672.5 130.086288 262339.0625 132.101822 75479344.0 132.122269 515026.0625 137.121292 357698.75 137.132309 18921730.0 144.101761 2927491.5 191.788208 155439.34375 195.262924 143443.390625 232.926025 131169.53125 268.226624 21171480.0 288.338593 176826.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016354814 PEPMASS=325.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C18H32N2O3/c1-14(2)8-7-9-15(3)11-13-19-12-6-5-10-17(18(22)23)20-16(4)21/h8,11,17,19H,5-7,9-10,12-13H2,1-4H3,(H,20,21)(H,22,23)/b15-11+/t17-/m0/s1 INCHIAUX=YVGDJHRQCSTFCH-JMPLCFMRSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354814 SCANS=11787 55.054989 69704.09375 56.050579 113389.59375 57.07061 246710.46875 60.045139 100363.226562 67.051918 61980.886719 67.054932 492026.3125 68.301567 67877.414062 69.06678 76642.484375 69.070633 2823250.25 75.519707 77325.28125 79.054863 656966.75 81.070488 28740284.0 81.080017 173334.453125 84.081329 10070326.0 85.0653 318755.3125 92.549477 76659.429688 92.554314 97252.3125 93.070221 84040.820312 94.11335 77033.554688 95.079689 189092.578125 95.085983 7554788.5 95.681091 84953.335938 96.080658 125054.859375 101.107674 1381337.375 102.09185 119604.09375 109.101357 530953.1875 112.07605 452758.1875 113.107262 119601.367188 114.731438 79853.59375 126.09137 4078954.0 126.100807 174360.234375 128.070618 333627.90625 128.69046 80458.234375 129.102219 35360964.0 129.12207 293205.15625 130.086197 7038107.5 130.100662 108675.304688 137.108353 90190.671875 137.132324 6682589.0 142.086166 305103.71875 143.118668 79227.421875 144.101288 170119.0 147.100616 211440.6875 147.112595 5627936.5 153.089523 157897.3125 153.102051 3439509.0 154.086609 415452.09375 155.117889 1068632.875 156.644226 85323.117188 159.112808 175689.625 171.112549 5733131.5 172.096558 4568158.0 184.095917 109377.515625 189.087357 431495.78125 189.123169 72181120.0 189.150558 394030.5 189.158707 494529.03125 201.123184 2193465.5 217.758438 90224.109375 233.912109 104121.554688 271.555481 91824.625 308.752686 81802.140625 325.247864 18855190.0 334.941437 95398.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016354815 PEPMASS=325.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C18H32N2O3/c1-14(2)8-7-9-15(3)11-13-19-12-6-5-10-17(18(22)23)20-16(4)21/h8,11,17,19H,5-7,9-10,12-13H2,1-4H3,(H,20,21)(H,22,23)/b15-11+/t17-/m0/s1 INCHIAUX=YVGDJHRQCSTFCH-JMPLCFMRSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:743 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354815 SCANS=11788 57.07085 841194.0 60.045238 459683.0 60.053322 305357.21875 63.004089 296750.78125 64.87291 322573.4375 67.054932 1847138.0 69.067146 651191.3125 69.070641 7909848.5 71.086128 461211.34375 71.328148 329601.71875 79.054893 2881687.75 81.070488 81052024.0 84.077164 510786.46875 84.081329 28625316.0 84.088852 552425.625 85.065331 1301908.125 91.037987 338987.21875 92.549591 1148255.0 92.555687 736735.625 93.822502 319923.9375 95.079712 484687.1875 95.08596 19273172.0 101.107826 3539930.5 109.101379 1376675.5 112.076233 1223770.375 113.107231 760588.25 126.091331 10538152.0 128.070709 894501.9375 129.102234 100761176.0 129.12236 485679.71875 130.078247 297527.78125 130.086182 20466796.0 130.096085 791776.125 137.132339 19124986.0 137.143051 764468.5625 142.086044 564832.0625 144.102142 507901.8125 147.11264 16823846.0 153.102112 9402528.0 154.086105 1475576.25 155.117706 2611467.5 159.112122 388229.84375 171.112579 15282837.0 172.096603 11953113.0 189.087769 1606274.25 189.123169 203972144.0 201.123062 5191205.5 245.810547 377430.34375 276.852448 364952.03125 298.510071 365760.71875 325.247894 62741776.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354816 PEPMASS=325.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_citral (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C18H32N2O3/c1-14(2)8-7-9-15(3)11-13-19-12-6-5-10-17(18(22)23)20-16(4)21/h8,11,17,19H,5-7,9-10,12-13H2,1-4H3,(H,20,21)(H,22,23)/b15-11+/t17-/m0/s1 INCHIAUX=YVGDJHRQCSTFCH-JMPLCFMRSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:4648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354816 SCANS=11789 50.922329 1829.356201 56.723728 1847.994263 57.070541 2717.01709 58.461121 1858.55542 59.293659 1902.454834 69.070488 9961.483398 79.054749 3618.059814 81.065529 3295.256104 81.070473 90818.609375 84.081322 27193.171875 86.097 3105.783936 92.550758 6944.215332 93.063164 2113.80249 95.085983 23848.759766 105.032471 2125.944092 109.101097 6253.073242 119.268898 2007.952515 121.101181 4167.330078 126.091347 11471.113281 128.106522 3746.744141 129.102188 90951.523438 129.109589 1512.158936 130.08638 22843.873047 137.095566 2845.058838 137.132141 21890.771484 140.67836 2667.767822 145.132828 6873.53418 147.112579 14024.68457 149.023087 6252.522461 149.132523 2189.35083 150.026672 4480.061035 151.995941 2132.609131 153.10231 5942.096191 155.11702 3263.385254 168.173935 4241.535645 171.112152 15561.642578 172.096069 10347.871094 179.085098 10131.291016 189.123169 236590.8125 189.136688 3122.225586 201.123444 5994.94043 204.065002 4929.283203 207.116791 4042.36499 225.162537 2392.47998 227.255585 5911.406738 279.148102 9279.570312 281.164276 8522.245117 292.522095 2499.88208 307.186157 3099.09668 307.225769 3641.989746 307.258972 4138.418457 325.155609 53821.03125 325.197968 5835.723145 325.247437 93869.59375 325.321899 27405.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016354817 PEPMASS=272.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C)Cc1ccccc1 INCHI=InChI=1S/C19H29N/c1-16(2)9-8-10-17(3)13-14-20-18(4)15-19-11-6-5-7-12-19/h5-7,9,11-13,18,20H,8,10,14-15H2,1-4H3/b17-13+ INCHIAUX=FJIAJRHISHYUFX-GHRIWEEISA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354817 SCANS=11790 56.118839 135827.609375 57.070591 455526.90625 67.051933 135607.578125 67.054878 846452.125 69.070618 5621867.5 71.086281 140445.71875 79.054817 1269115.875 81.060593 495519.03125 81.07048 60862360.0 84.3321 190468.25 91.05471 11730640.0 92.55188 976919.4375 95.079727 407720.375 95.085953 13945168.0 95.092247 322026.65625 109.101341 1147225.625 115.421471 153189.4375 119.085663 41414996.0 119.352814 151731.3125 134.096527 557532.0625 136.103821 602190.0 136.111954 47545664.0 136.133408 257437.765625 137.121109 229857.96875 137.124512 237037.3125 137.132324 14298792.0 140.283844 158213.328125 148.111603 1953993.25 237.242752 164003.359375 272.236877 12113737.0 291.27713 164490.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016354818 PEPMASS=377.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H32N4O3/c1-15(2)6-5-7-16(3)8-10-21-11-9-19(25)23-18(20(26)27)12-17-13-22-14-24(17)4/h6,8,13-14,18,21H,5,7,9-12H2,1-4H3,(H,23,25)(H,26,27)/b16-8+/t18-/m0/s1 INCHIAUX=NEJVJWABESTVCC-WHMKARLCSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354818 SCANS=11791 56.024899 21441.863281 57.07058 49916.074219 60.281231 93725.6875 61.437439 23086.521484 67.055023 125197.921875 68.05088 21799.996094 69.070641 710404.4375 69.073433 12986.368164 69.074501 24048.457031 72.045143 36865.355469 79.054863 172552.421875 81.07048 5169944.0 83.061157 31874.324219 89.071617 57514.226562 92.549553 63051.914062 92.554909 44978.464844 93.07058 27114.119141 95.060608 224134.796875 95.079681 40119.574219 95.08596 1391220.25 95.092247 37417.78125 96.06839 224018.1875 97.076347 161091.546875 98.096909 43888.921875 109.076286 3309873.75 109.101341 96986.023438 110.066063 18459.257812 110.071533 747820.0 110.848557 23123.351562 111.056023 32723.839844 112.087624 30116.142578 121.076241 57007.785156 121.588676 20320.732422 122.071243 190490.59375 124.086983 1096387.0 125.071037 30951.738281 126.089088 32059.886719 126.102623 2015887.0 135.055435 65333.523438 136.086548 137989.359375 136.593628 22179.113281 137.123474 13508.282227 137.13237 671848.0 138.102249 143130.875 146.071472 45526.472656 148.087021 24755.394531 150.091003 44988.050781 150.102478 590498.375 150.114365 29400.96875 151.08667 65816.984375 152.081619 487129.40625 153.065674 1427315.0 154.097458 28882.060547 156.076416 113233.625 162.102844 52328.4375 164.081665 864205.625 164.092697 22028.265625 165.065826 59450.144531 166.097305 169612.171875 166.159027 56872.949219 168.112991 1114811.75 170.092178 7237535.0 170.12204 39562.652344 177.114029 25492.119141 178.097565 150951.9375 179.129044 509728.125 180.076721 394918.9375 180.112823 977447.4375 180.129105 39319.039062 180.17453 42292.625 181.108002 379349.84375 182.092209 174802.0 191.128708 85166.492188 192.076385 303898.53125 193.108093 66262.984375 194.092163 453644.71875 195.123413 114900.101562 196.07196 78093.257812 197.139526 1850254.0 198.087173 59907.074219 203.754944 23337.183594 206.09166 196270.328125 209.10318 173322.890625 209.138779 132377.421875 210.086456 134891.640625 212.102676 1878027.25 221.103119 31721.634766 223.118698 309173.3125 224.102646 5826229.0 241.048599 55905.8125 241.077637 296700.3125 241.089478 189962.734375 241.129089 39791024.0 241.169907 243901.484375 241.179871 266473.8125 241.195633 104490.34375 253.101196 32308.574219 253.129013 3817320.5 306.216278 49899.492188 309.187988 25876.564453 315.252777 33318.855469 333.264313 47254.121094 360.22879 34021.160156 377.254089 9280428.0 377.290649 159790.734375 377.382935 42283.519531 386.219055 30796.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016354819 PEPMASS=431.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C24H34N2O5/c1-17(2)9-8-10-18(3)13-14-25-20(16-22(27)28)23(29)26-21(24(30)31-4)15-19-11-6-5-7-12-19/h5-7,9,11-13,20-21,25H,8,10,14-16H2,1-4H3,(H,26,29)(H,27,28)/b18-13+ INCHIAUX=QYOXRULFQXJAIR-QGOAFFKASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:4655 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354819 SCANS=11792 50.664391 1988.205933 57.149529 2146.284912 59.545078 1891.206665 73.664108 2133.706543 77.766823 2551.744141 81.070389 5793.431152 92.54995 3223.18457 95.085808 4294.601562 120.081192 5291.564941 147.331192 2885.439941 180.101593 15639.464844 200.069061 2642.039307 235.108185 13888.532227 247.106644 5081.186523 253.431992 2684.067871 260.091827 5507.125977 263.099365 2897.146484 277.117401 4294.617676 295.12793 10612.692383 452.201721 2879.523193 END IONS BEGIN IONS TITLE=CCMSLIB00016354820 PEPMASS=431.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C24H34N2O5/c1-17(2)9-8-10-18(3)13-14-25-20(16-22(27)28)23(29)26-21(24(30)31-4)15-19-11-6-5-7-12-19/h5-7,9,11-13,20-21,25H,8,10,14-16H2,1-4H3,(H,26,29)(H,27,28)/b18-13+ INCHIAUX=QYOXRULFQXJAIR-QGOAFFKASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354820 SCANS=11793 51.485458 21308.359375 54.595539 22123.509766 57.07061 45025.78125 57.779442 25352.976562 67.054993 172749.140625 69.066689 35410.332031 69.070572 580351.875 70.029266 141940.90625 79.054848 292738.3125 81.070473 8034711.5 81.07402 169134.921875 88.03978 621413.0 88.396004 27318.9375 91.054558 208658.71875 92.551109 119923.140625 93.070282 41571.585938 94.065758 25046.154297 95.079773 56509.648438 95.085953 1925276.625 95.544418 24935.888672 102.055153 99675.554688 103.054893 66178.859375 109.101318 112066.757812 119.073357 40483.0 120.080879 6814593.0 120.098778 52778.101562 121.064842 469730.96875 125.701767 26641.023438 125.942734 28972.576172 130.064819 390617.0625 131.048965 352783.25 132.080719 632466.8125 133.706451 29606.751953 137.132294 1555348.375 137.143097 56766.007812 147.091003 47084.289062 155.20752 26971.908203 156.10199 44083.421875 157.064301 58203.109375 158.096115 169543.03125 163.075058 773573.5625 164.106674 129095.875 164.143066 217260.671875 172.075348 423588.96875 175.08638 3419364.5 176.070038 40808.222656 180.101624 13011586.0 182.059998 177609.75 187.085785 54796.875 189.101578 288727.875 190.085632 471877.96875 192.101501 611661.875 192.117416 57308.023438 200.070389 3718564.25 203.081253 244148.578125 215.081818 41757.820312 217.096893 1244473.25 218.080887 530092.6875 219.112091 47323.628906 224.164108 160076.84375 228.065475 425851.875 229.096878 58199.09375 231.283157 31183.695312 235.1073 11266839.0 235.156158 88056.0 242.080124 69590.75 245.091537 1546409.25 246.075134 94014.265625 247.081024 43189.945312 247.107285 2148648.5 247.134064 46530.308594 249.122467 68577.476562 257.092834 87207.390625 260.091309 3629448.5 263.102051 1290864.5 275.101471 114347.078125 277.117859 3018258.5 278.101654 224489.25 286.499237 28525.908203 289.116791 149161.65625 295.128296 8820909.0 295.196777 43168.21875 307.128387 532783.25 371.229858 55866.191406 431.253143 371636.46875 446.838409 31619.048828 END IONS BEGIN IONS TITLE=CCMSLIB00016354821 PEPMASS=431.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C24H34N2O5/c1-17(2)9-8-10-18(3)13-14-25-20(16-22(27)28)23(29)26-21(24(30)31-4)15-19-11-6-5-7-12-19/h5-7,9,11-13,20-21,25H,8,10,14-16H2,1-4H3,(H,26,29)(H,27,28)/b18-13+ INCHIAUX=QYOXRULFQXJAIR-QGOAFFKASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354821 SCANS=11794 57.07069 159338.828125 58.775951 104068.476562 59.57103 105463.078125 61.142071 90227.875 67.054947 460623.375 69.070549 1566065.375 70.029312 479607.65625 77.039307 80779.835938 77.309143 95852.914062 79.054802 1122861.125 81.060692 204706.296875 81.07048 24557692.0 82.001717 86739.054688 87.31105 100898.695312 88.039803 1896153.75 91.054497 710002.1875 92.553703 310582.09375 95.079742 209254.3125 95.08593 6162063.5 95.092133 90451.914062 100.039803 92317.453125 102.05558 331158.65625 103.054688 215803.890625 109.10144 346366.125 119.073967 111094.039062 120.080879 19616512.0 121.064728 1372354.875 129.070389 103957.59375 130.065018 953688.5625 131.049042 1027328.625 132.080704 2069004.125 135.080139 112958.953125 137.132324 4980818.5 137.142944 221464.484375 147.09198 162327.015625 148.074692 115461.421875 156.102066 125870.078125 157.064926 281165.5625 158.095963 619555.4375 163.075073 2179581.25 164.106567 378889.1875 164.142776 556592.75 172.075455 1224082.625 175.086395 9276935.0 176.070526 143978.671875 180.068817 310096.875 180.101639 37230888.0 182.059174 518674.6875 187.086365 187258.03125 189.101593 784611.125 190.08638 1408724.75 192.1017 2016811.25 200.070358 11022876.0 200.089752 227977.9375 203.081635 617980.75 217.096771 3439019.0 217.116943 206687.296875 218.080887 1550881.375 219.112747 110941.875 224.164444 352255.40625 224.911499 120257.75 227.080582 101114.148438 228.065521 1394802.0 229.097641 148076.296875 235.058136 266207.34375 235.107315 34550940.0 242.081802 257285.625 245.071365 92035.242188 245.091568 4774624.5 246.075333 332861.09375 247.0811 224207.296875 247.107285 7205629.0 247.133835 149379.703125 249.122772 292783.03125 257.092163 267499.375 260.091248 11064173.0 263.10202 3504496.75 275.101868 354944.96875 277.086365 194498.3125 277.117737 8301214.0 277.14917 240959.109375 278.101715 664032.1875 289.118042 636892.6875 295.128296 22266846.0 307.128387 1739447.0 351.842255 110352.648438 371.230408 180279.109375 431.253326 935684.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354822 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C19H30N4O3/c1-14(2)5-4-6-15(3)7-9-20-10-8-18(24)23-17(19(25)26)11-16-12-21-13-22-16/h5,7,12-13,17,20H,4,6,8-11H2,1-3H3,(H,21,22)(H,23,24)(H,25,26)/b15-7+ INCHIAUX=IICZSZGBIKBHPI-VIZOYTHASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354822 SCANS=11795 52.92202 8837.364258 54.447189 9225.150391 55.01897 11636.910156 58.161591 9587.15332 66.379868 9883.65918 69.070419 40204.726562 70.52301 9216.686523 81.065666 11493.948242 81.070473 357358.59375 82.05397 10349.582031 90.055458 22372.083984 90.976807 31140.542969 92.552803 28695.755859 95.060692 18894.699219 95.085953 87260.984375 102.055267 14173.783203 110.063873 23129.072266 110.071518 643023.4375 110.07785 11229.912109 120.966339 53884.003906 122.071297 90492.796875 124.937431 118557.945312 126.95343 53335.597656 128.070877 22611.238281 131.400467 10180.505859 137.132416 75637.179688 138.066299 57775.386719 142.948166 62236.855469 152.081619 143801.9375 156.076569 781778.375 158.963867 44058.675781 164.007584 20876.28125 164.081406 218261.90625 180.061722 21250.089844 180.07637 196355.375 180.175095 23092.40625 181.108002 223433.65625 182.091949 13790.254883 185.089401 20455.107422 192.076355 77749.40625 196.154541 12569.801758 198.08699 162380.328125 202.156174 37600.527344 209.10318 124483.40625 210.086945 1064970.25 226.179932 61454.660156 226.951385 17690.302734 227.113403 1302594.375 239.114014 70722.828125 242.409195 12472.113281 284.317322 14416.320312 300.133606 77001.554688 300.235535 32306.197266 301.246704 49640.410156 303.214691 13854.341797 304.103821 102487.492188 304.206604 21451.238281 322.114685 98149.6875 322.217987 77793.90625 323.035553 14778.975586 323.230042 12091.527344 334.131561 17338.179688 363.238068 396036.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354823 PEPMASS=312.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C16H29N3O3/c1-12(2)6-4-7-13(3)9-11-18-14(15(20)21)8-5-10-19-16(17)22/h6,9,14,18H,4-5,7-8,10-11H2,1-3H3,(H,20,21)(H3,17,19,22)/b13-9+/t14-/m0/s1 INCHIAUX=DHRDFYJCMKIQRH-SSUFTNFISA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354823 SCANS=11796 51.224789 44047.976562 54.91787 40460.9375 55.62878 39799.804688 57.07066 133883.65625 58.58717 35766.167969 67.055023 238740.890625 69.067062 79689.070312 69.070641 790030.5 70.065857 3772120.5 71.086403 51141.921875 74.792526 44208.332031 78.329788 48750.53125 79.054802 469831.71875 81.060493 105448.265625 81.070503 15513535.0 84.081306 49316.40625 84.116226 43619.785156 85.146339 41535.636719 86.614197 43543.042969 87.092323 97693.164062 92.551407 330401.28125 93.069878 52602.65625 95.085999 3603638.0 95.092216 128714.921875 97.076736 251207.140625 98.060509 101571.804688 100.076118 131615.515625 102.077797 46795.445312 109.101334 274512.84375 113.071182 11278120.0 113.671333 54444.890625 114.048813 30628.328125 114.055168 2326045.5 115.086792 4465771.5 116.070808 2121115.75 125.070763 492060.3125 127.086723 216534.296875 128.070831 523656.4375 130.097549 791453.25 131.081757 185074.6875 133.097183 730828.25 137.13237 4153827.0 141.065613 779017.5 142.050034 411946.78125 145.097107 437342.25 154.159241 285614.59375 158.092255 421118.875 159.024963 110980.601562 159.041107 213859.21875 159.048767 501091.875 159.054733 472020.25 159.076309 74877440.0 159.097733 312683.5625 159.103821 468365.375 159.134842 94122.21875 171.064987 83890.25 171.076202 4831144.5 176.071152 137051.296875 176.102814 18314610.0 188.102859 1027510.5625 197.166916 64981.847656 266.222351 68217.476562 269.222046 255577.109375 295.200623 971362.8125 312.227692 4671731.5 312.265015 128665.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016354824 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C19H29NO3/c1-14(2)6-5-7-15(3)10-11-20(4)13-19(23)16-8-9-17(21)18(22)12-16/h6,8-10,12,19,21-23H,5,7,11,13H2,1-4H3/b15-10+ INCHIAUX=CSKLERRXMWSNBH-XNTDXEJSSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354824 SCANS=11797 55.055038 91924.921875 57.058048 112878.132812 57.070671 274358.34375 58.065941 90891.140625 67.05497 276034.625 67.782211 67304.617188 68.679153 71277.367188 69.07061 3454873.75 71.085922 85298.242188 74.126129 67484.757812 74.315857 69176.4375 74.74057 69611.9375 79.054787 714091.625 81.070473 22880116.0 81.080132 107269.460938 82.073593 95727.773438 83.086159 576025.75 92.552917 317125.21875 95.079697 173965.09375 95.085953 6129303.5 95.092247 130917.132812 96.081718 79205.625 97.101753 113590.3125 98.097168 153765.5 107.049431 341087.59375 109.101624 509946.21875 110.096542 81207.109375 115.341492 69189.445312 120.080803 292146.40625 123.037628 45689.75 123.044098 2754569.0 123.116898 280545.15625 127.091454 74457.039062 135.043762 961946.6875 137.059708 460662.25 137.068756 77327.5625 137.123993 79144.820312 137.132294 4508715.5 137.143051 143241.96875 146.060257 373258.0 148.075684 404393.46875 149.059708 346562.78125 151.062546 284814.21875 161.059937 123925.78125 162.957672 87686.515625 163.075043 180450.109375 164.070267 2523969.0 166.048737 206597.984375 166.057236 472728.0 166.063217 412456.0625 166.075684 1194549.0 166.086044 62487088.0 166.109604 254059.234375 166.11528 363742.3125 174.0177 82128.828125 175.075317 211626.5 176.070663 107209.453125 177.089401 97192.65625 178.086258 390771.5 178.159515 87831.257812 179.721848 88700.210938 180.065506 233930.890625 180.101562 713399.1875 180.174438 847686.9375 181.073074 3549410.5 181.089508 111117.59375 182.081421 926705.375 184.096649 4031020.25 189.091156 118019.40625 190.085815 192414.703125 192.101196 121076.242188 196.09668 1264564.625 203.105637 117611.914062 218.118057 319522.8125 232.134323 134496.375 233.142029 125248.929688 234.147385 173177.96875 264.063019 70010.679688 274.217285 96591.515625 302.210785 14149799.0 303.775452 94239.921875 320.221375 21267128.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354825 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C19H29NO3/c1-14(2)6-5-7-15(3)10-11-20(4)13-19(23)16-8-9-17(21)18(22)12-16/h6,8-10,12,19,21-23H,5,7,11,13H2,1-4H3/b15-10+ INCHIAUX=CSKLERRXMWSNBH-XNTDXEJSSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354825 SCANS=11798 55.05513 73684.960938 57.070572 54230.886719 60.04142 12569.716797 67.055008 24142.498047 69.070641 523839.0625 71.086067 26232.548828 77.039192 25542.708984 79.054771 42337.542969 80.053917 26541.625 81.065552 35964.304688 81.070488 1211748.125 81.074287 15814.591797 81.075539 19111.792969 82.073708 34823.535156 83.086113 592882.9375 88.040077 13828.134766 91.054916 29128.662109 92.553917 49707.089844 95.049477 56513.054688 95.085999 344281.25 97.101662 117230.6875 98.097061 20507.597656 103.054413 23676.267578 107.049347 65609.28125 109.101334 25905.025391 119.049278 536382.25 120.081238 20989.316406 121.055733 16289.441406 121.064873 778446.9375 121.073822 30830.601562 123.034843 33392.972656 123.044121 1289971.875 123.053421 33715.9375 133.064804 21500.494141 135.04393 39069.886719 135.75769 15205.048828 136.075531 553686.9375 137.05957 45178.582031 137.132263 249797.875 146.060059 21850.564453 147.043915 929819.125 148.075546 842034.875 148.087646 33798.230469 149.059402 26200.683594 150.073532 18474.945312 150.091232 1375091.125 154.158722 18651.585938 156.174545 620197.375 162.054443 17662.779297 162.090988 19583.126953 164.056229 19215.34375 164.070328 469165.40625 164.08316 28926.996094 165.054489 1782508.0 166.056885 25696.548828 166.086075 3069546.75 167.058838 22336.050781 168.174652 24662.646484 178.086243 97063.0 180.065399 55221.1875 180.101837 29322.914062 180.174759 39379.488281 181.073013 761228.25 181.089401 20545.628906 182.080948 403625.71875 183.084991 22327.791016 184.097336 182891.796875 194.081085 331591.5 196.09668 61433.503906 218.154648 19074.449219 222.463013 14665.595703 258.922455 15249.859375 274.216064 3152695.5 302.210999 713977.0 305.197784 23295.673828 320.143402 68792.65625 320.159058 49488.96875 320.221436 9655569.0 320.299164 67315.664062 320.321991 27908.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016354826 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C19H29NO3/c1-14(2)6-5-7-15(3)10-11-20(4)13-19(23)16-8-9-17(21)18(22)12-16/h6,8-10,12,19,21-23H,5,7,11,13H2,1-4H3/b15-10+ INCHIAUX=CSKLERRXMWSNBH-XNTDXEJSSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354826 SCANS=11799 55.055061 65249.285156 57.070671 74866.3125 61.840111 10767.959961 67.054909 51917.917969 69.070633 580040.375 69.073578 11902.936523 70.592003 13126.419922 71.086319 20482.375 73.421654 11117.810547 79.05481 67019.75 80.054138 24131.982422 81.070473 2559700.5 82.073601 29179.404297 83.081306 26661.265625 83.086067 411923.0 91.054802 46084.175781 92.551537 39862.746094 93.070312 56153.574219 95.049622 19681.982422 95.079773 17323.511719 95.085968 660222.375 97.101486 99633.414062 98.097237 13823.28125 105.070312 21959.013672 107.049217 59039.054688 107.085487 57635.949219 109.101578 68437.007812 110.096649 18921.136719 118.066254 16248.105469 119.049263 323868.46875 119.085709 22492.277344 120.080727 119316.59375 121.064857 489063.90625 123.034943 31502.779297 123.044067 889283.25 123.116928 24574.447266 131.12204 12547.150391 133.064484 17926.429688 134.096512 95959.953125 135.044159 141359.578125 135.116852 80880.976562 136.075577 298898.84375 137.059296 64299.773438 137.124039 12617.571289 137.132248 515352.8125 137.142929 13475.583984 145.064682 13753.702148 146.060242 40740.039062 147.043869 520634.09375 147.055664 21042.130859 148.07547 459297.0 148.111176 21376.232422 149.059586 29733.060547 150.091217 787802.5625 151.063034 22674.476562 151.075027 354583.4375 153.127411 79013.710938 156.174438 372918.5625 162.09082 14769.282227 163.074921 18601.042969 164.056274 21075.632812 164.070343 653799.625 164.084595 22518.984375 165.054413 1124270.25 165.075027 19667.152344 166.057175 55753.347656 166.062363 40693.074219 166.086044 6625093.5 166.115143 48923.105469 166.158417 13166.991211 167.058456 29961.251953 168.101837 38086.6875 168.174835 17250.505859 175.075043 16830.189453 178.086197 92132.59375 180.065552 73180.898438 180.10173 165464.34375 180.174759 86379.757812 181.056198 16346.560547 181.072968 745617.375 182.065475 22888.304688 182.081024 342177.46875 183.083313 39510.050781 184.096848 420847.59375 189.021759 14676.305664 189.090607 14463.891602 192.101746 16617.148438 194.080933 152177.671875 196.096817 118035.773438 203.105972 31360.724609 218.117752 25310.044922 245.172775 34864.238281 274.216064 1880402.125 274.239532 26625.482422 302.210602 1401954.5 302.281769 30436.367188 305.197845 15713.823242 320.142883 49737.261719 320.221283 7548492.0 320.285095 60210.089844 320.296204 55480.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016354827 PEPMASS=299.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_citral (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N2O3/c1-12(2)5-4-6-13(3)9-10-18-11-14(19)7-8-15(17)16(20)21/h5,9,14-15,18-19H,4,6-8,10-11,17H2,1-3H3,(H,20,21)/b13-9+/t14?,15-/m0/s1 INCHIAUX=GCYFUIYOGAARGO-GVUSENKASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354827 SCANS=11800 52.712212 38465.449219 55.055191 48669.328125 56.050339 96895.132812 57.07069 68650.289062 57.799881 35498.203125 65.301353 35223.007812 67.054916 129857.242188 69.070602 613233.8125 71.086418 37423.46875 74.024353 141701.421875 74.284851 39051.515625 79.054817 192125.40625 81.070473 9427540.0 81.074074 182609.34375 82.065712 949025.75 84.081261 182700.921875 88.159927 37882.683594 92.550209 159252.578125 95.079697 69876.890625 95.085922 2162515.75 96.081146 132370.75 99.092041 175627.5625 100.069427 91226.679688 100.076057 1827994.25 109.10154 119684.421875 112.075653 66718.359375 113.107536 95457.289062 114.091667 97706.125 117.102257 156819.828125 127.086723 351194.3125 128.070572 10594270.0 137.121078 55877.203125 137.132233 2247556.0 137.142883 68309.34375 144.065002 114703.40625 145.09697 5975853.0 146.081009 1640318.0 146.092773 60105.390625 156.879181 41667.523438 157.097061 646527.875 158.080933 155348.84375 160.32193 42071.171875 163.107452 8550200.0 175.107513 469287.28125 281.222382 51933.339844 299.232269 5023236.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354828 PEPMASS=321.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C16H30N2O3/c1-12(2)5-4-6-13(3)9-10-18-11-14(19)7-8-15(17)16(20)21/h5,9,14-15,18-19H,4,6-8,10-11,17H2,1-3H3,(H,20,21)/b13-9+/t14?,15-/m0/s1 INCHIAUX=GCYFUIYOGAARGO-GVUSENKASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354828 SCANS=11801 53.601269 3878.458252 56.91914 3511.444092 63.037361 3813.616699 65.044128 4853.650391 69.070473 12808.817383 71.982727 88015.3125 80.302544 6980.322266 81.070473 83335.453125 86.015404 25068.498047 89.383118 4125.768555 90.977142 47493.59375 92.55146 18617.099609 93.209846 4612.662109 93.888092 4779.563965 95.085953 24932.326172 104.992416 12758.299805 109.601334 4429.733398 118.357536 4109.666992 121.072838 4161.01709 121.144127 4431.950684 122.057503 8752.384766 137.132401 13888.628906 140.068115 4611.922852 142.026428 29977.708984 149.043594 5948.941895 150.052353 187021.40625 150.064407 8764.87793 153.099289 16503.0625 158.963608 15393.030273 166.046799 12361.310547 166.07106 33929.015625 166.084534 11230.537109 167.078781 346496.4375 167.089554 13678.791992 168.062943 145594.953125 168.077042 8283.487305 168.838806 4112.708496 172.979446 6266.140625 175.197098 4509.158691 180.174362 18770.814453 182.060318 4660.910645 184.081146 9914.802734 185.089432 1229750.125 197.089462 17614.261719 207.956635 61974.238281 221.972107 19848.541016 275.208832 20616.742188 277.224854 13667.738281 278.15152 6456.852051 285.192932 16377.966797 286.177002 15460.323242 303.203644 1172528.5 304.188202 45924.921875 321.134613 23069.626953 321.214203 2908340.0 321.293152 21051.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016354829 PEPMASS=299.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_citral (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C16H30N2O3/c1-12(2)5-4-6-13(3)9-10-18-15(16(20)21)8-7-14(19)11-17/h5,9,14-15,18-19H,4,6-8,10-11,17H2,1-3H3,(H,20,21)/b13-9+/t14?,15-/m0/s1 INCHIAUX=JQOUXYRCGSJURW-GVUSENKASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354829 SCANS=11802 52.712212 38465.449219 55.055191 48669.328125 56.050339 96895.132812 57.07069 68650.289062 57.799881 35498.203125 65.301353 35223.007812 67.054916 129857.242188 69.070602 613233.8125 71.086418 37423.46875 74.024353 141701.421875 74.284851 39051.515625 79.054817 192125.40625 81.070473 9427540.0 81.074074 182609.34375 82.065712 949025.75 84.081261 182700.921875 88.159927 37882.683594 92.550209 159252.578125 95.079697 69876.890625 95.085922 2162515.75 96.081146 132370.75 99.092041 175627.5625 100.069427 91226.679688 100.076057 1827994.25 109.10154 119684.421875 112.075653 66718.359375 113.107536 95457.289062 114.091667 97706.125 117.102257 156819.828125 127.086723 351194.3125 128.070572 10594270.0 137.121078 55877.203125 137.132233 2247556.0 137.142883 68309.34375 144.065002 114703.40625 145.09697 5975853.0 146.081009 1640318.0 146.092773 60105.390625 156.879181 41667.523438 157.097061 646527.875 158.080933 155348.84375 160.32193 42071.171875 163.107452 8550200.0 175.107513 469287.28125 281.222382 51933.339844 299.232269 5023236.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354830 PEPMASS=321.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_citral (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C16H30N2O3/c1-12(2)5-4-6-13(3)9-10-18-15(16(20)21)8-7-14(19)11-17/h5,9,14-15,18-19H,4,6-8,10-11,17H2,1-3H3,(H,20,21)/b13-9+/t14?,15-/m0/s1 INCHIAUX=JQOUXYRCGSJURW-GVUSENKASA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354830 SCANS=11803 53.601269 3878.458252 56.91914 3511.444092 63.037361 3813.616699 65.044128 4853.650391 69.070473 12808.817383 71.982727 88015.3125 80.302544 6980.322266 81.070473 83335.453125 86.015404 25068.498047 89.383118 4125.768555 90.977142 47493.59375 92.55146 18617.099609 93.209846 4612.662109 93.888092 4779.563965 95.085953 24932.326172 104.992416 12758.299805 109.601334 4429.733398 118.357536 4109.666992 121.072838 4161.01709 121.144127 4431.950684 122.057503 8752.384766 137.132401 13888.628906 140.068115 4611.922852 142.026428 29977.708984 149.043594 5948.941895 150.052353 187021.40625 150.064407 8764.87793 153.099289 16503.0625 158.963608 15393.030273 166.046799 12361.310547 166.07106 33929.015625 166.084534 11230.537109 167.078781 346496.4375 167.089554 13678.791992 168.062943 145594.953125 168.077042 8283.487305 168.838806 4112.708496 172.979446 6266.140625 175.197098 4509.158691 180.174362 18770.814453 182.060318 4660.910645 184.081146 9914.802734 185.089432 1229750.125 197.089462 17614.261719 207.956635 61974.238281 221.972107 19848.541016 275.208832 20616.742188 277.224854 13667.738281 278.15152 6456.852051 285.192932 16377.966797 286.177002 15460.323242 303.203644 1172528.5 304.188202 45924.921875 321.134613 23069.626953 321.214203 2908340.0 321.293152 21051.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016354831 PEPMASS=281.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C17H32N2O/c1-15(2)9-8-10-16(3)11-14-18-12-6-5-7-13-19-17(4)20/h9,11,18H,5-8,10,12-14H2,1-4H3,(H,19,20)/b16-11+ INCHIAUX=MQPPZZJJWWXLCW-LFIBNONCSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354831 SCANS=11804 51.352242 5372.351074 52.924889 5352.137695 53.03941 15576.423828 55.055099 18537.205078 56.0504 10996.821289 56.28381 5413.690918 57.070671 55209.523438 58.06599 9616.498047 60.045189 96448.460938 67.054977 94061.476562 69.070587 838722.4375 70.074257 8065.393555 70.313507 8392.067383 71.086166 15754.283203 72.045067 488022.65625 72.048607 9729.580078 79.054817 169426.453125 80.717537 6970.992188 81.054863 10890.696289 81.060493 42171.480469 81.070473 6494929.0 81.0783 38866.386719 81.080307 52017.628906 81.083191 19187.570312 83.086182 36156.285156 84.081352 61168.601562 84.089378 31504.6875 86.096939 3329401.0 86.101013 56406.042969 86.107483 16675.619141 92.547867 15564.674805 92.55397 29380.060547 93.070229 24738.755859 95.085922 1732965.375 98.096779 333313.46875 98.103569 11175.805664 103.123291 104680.234375 109.101501 125293.320312 126.091217 48357.171875 128.070312 14197.857422 128.086807 49884.101562 128.106979 7672173.0 128.126877 50023.488281 128.132568 22490.996094 133.474503 8180.259766 135.439621 7120.723633 137.132309 871026.125 145.109192 89582.09375 145.114639 63811.757812 145.133362 14150022.0 145.15715 88407.835938 145.164368 37962.984375 145.178589 11242.199219 145.183853 13312.480469 145.98584 13367.805664 157.133331 453142.59375 157.146667 14666.835938 182.190872 14697.415039 183.193573 1378145.625 183.211044 16446.021484 191.057571 10255.398438 236.634613 7141.621582 276.735382 8115.533203 281.17157 289095.0 281.191132 13527.104492 281.258209 3197239.0 281.322144 25851.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354832 PEPMASS=281.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC/C=C(\C)CCC=C(C)C INCHI=InChI=1S/C17H32N2O/c1-15(2)9-8-10-16(3)11-14-18-12-6-5-7-13-19-17(4)20/h9,11,18H,5-8,10,12-14H2,1-4H3,(H,19,20)/b16-11+ INCHIAUX=MQPPZZJJWWXLCW-LFIBNONCSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354832 SCANS=11805 57.070648 547108.875 60.04512 233402.859375 65.036827 200210.390625 65.846252 205302.484375 67.054977 748507.375 69.070618 4703627.5 71.086189 342378.1875 72.044991 3372770.0 72.048576 285524.6875 79.054893 958755.75 81.070473 42096720.0 84.081421 325639.875 86.09697 19111920.0 92.550667 856597.0625 95.085953 10317970.0 98.096741 1666779.75 98.252579 194774.515625 103.123207 522385.5625 109.101471 559816.3125 126.091438 286904.84375 128.106995 56082856.0 137.132309 8288824.5 145.109344 1224983.0 145.124344 2753976.75 145.133377 176244128.0 145.156937 906669.5625 157.133392 5009989.5 219.235794 220516.421875 234.307083 249227.796875 281.193909 390074.34375 281.25824 60022460.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354833 PEPMASS=284.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-11(2)6-5-7-12(3)8-9-16-14(15(18)19)10-20-13(4)17/h6,8,14,16H,5,7,9-10H2,1-4H3,(H,18,19)/b12-8+/t14-/m0/s1 INCHIAUX=KCMRRHYBGIAJBX-BCNIOPEESA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354833 SCANS=11806 55.055031 51727.742188 56.207352 19039.416016 57.070789 47939.414062 60.045189 82030.203125 64.206932 23363.042969 67.054863 28761.580078 69.06723 31649.150391 69.07061 398603.375 70.073883 139339.171875 71.067703 92696.015625 72.041313 32307.199219 72.045113 317801.5 73.048218 48061.890625 78.965897 20964.662109 79.054787 50280.726562 81.070473 2494669.0 81.074608 33761.5 81.075493 59271.648438 82.074013 105556.773438 82.07798 20143.5625 83.086098 219520.46875 83.8554 21142.351562 84.08136 36371.394531 84.0895 133767.078125 86.096962 1371139.25 87.094719 37923.242188 87.100197 534947.9375 88.034576 28163.839844 88.03978 330028.4375 92.553062 134190.796875 93.070518 50258.6875 95.080406 43691.113281 95.085968 542637.25 97.101349 61153.210938 98.09137 20530.462891 98.096947 261441.59375 98.103371 41487.703125 99.100021 172662.34375 100.039772 225370.53125 100.046097 34872.644531 102.05542 49172.390625 106.05014 334147.59375 107.085457 49048.9375 109.101158 54242.265625 111.175827 24961.054688 112.112122 42014.394531 113.115448 32300.945312 114.092003 49832.308594 117.438591 22730.978516 118.04995 136240.234375 122.147423 26339.660156 128.106995 2025238.375 128.114929 28486.724609 129.110382 1338230.25 130.049896 115425.585938 130.112717 102173.890625 131.033737 63413.0 131.114838 38180.386719 132.101822 111804.1875 135.116455 122251.515625 137.124283 19200.298828 137.132309 666816.9375 144.101944 63314.84375 145.133362 510193.78125 146.137039 551389.0625 147.13945 240151.96875 148.060272 870909.375 148.072235 38720.484375 148.097061 59220.074219 148.141281 88175.117188 153.126297 48113.675781 156.174591 64937.550781 157.13356 220979.0 157.177856 73234.289062 158.136749 190523.921875 160.059952 263502.53125 214.355255 24710.755859 223.224533 52809.15625 224.236725 498578.40625 225.240295 2870180.75 225.263809 47070.308594 242.266647 69256.984375 267.249573 25234.113281 284.191864 101360.710938 284.206024 30990.556641 284.21463 165760.03125 284.224915 345430.28125 284.277069 43984492.0 284.342804 255642.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354834 PEPMASS=284.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_citral (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC/C=C(\C)CCC=C(C)C)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-11(2)6-5-7-12(3)8-9-16-14(15(18)19)10-20-13(4)17/h6,8,14,16H,5,7,9-10H2,1-4H3,(H,18,19)/b12-8+/t14-/m0/s1 INCHIAUX=KCMRRHYBGIAJBX-BCNIOPEESA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354834 SCANS=11807 53.039612 7463.760742 54.034679 24475.257812 57.070702 38836.410156 57.294899 8394.171875 59.911968 7649.834961 60.0452 42806.988281 61.93037 7903.393555 63.968239 8818.862305 67.054901 76628.476562 69.070618 182093.125 69.074158 16372.436523 70.029518 9735.083984 71.086143 16133.780273 72.045288 16127.15332 74.459457 8869.782227 79.054863 99816.4375 81.057823 16280.882812 81.060631 45526.714844 81.062538 33458.257812 81.070473 5828952.0 81.078499 26386.089844 81.080467 46567.320312 83.344582 8938.490234 84.044983 12011.087891 88.035423 12705.276367 88.03981 765089.875 92.552521 30570.736328 93.070396 15534.193359 93.602943 8169.19043 95.085953 1293797.875 95.919411 8822.055664 100.034492 6799.59668 100.039627 573180.0625 102.055252 94124.757812 102.900887 9176.896484 106.044594 8652.974609 106.050133 759438.8125 109.101402 80082.148438 118.050003 359599.375 129.110764 8687.501953 130.049805 339744.0625 131.033661 128633.695312 135.11702 11173.777344 137.132309 1572394.5 148.051392 43275.199219 148.060211 2182877.75 148.084717 13083.739258 160.049927 8560.486328 160.060181 580342.9375 160.073608 19234.277344 224.162872 9568.375 225.240555 15251.15625 260.323761 9682.625977 284.186249 84486.015625 284.278595 169921.609375 295.687378 9846.782227 END IONS BEGIN IONS TITLE=CCMSLIB00016354835 PEPMASS=286.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_citral (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C20H31N/c1-17(2)10-9-11-18(3)14-15-21-20(4,5)16-19-12-7-6-8-13-19/h6-8,10,12-14,21H,9,11,15-16H2,1-5H3/b18-14+ INCHIAUX=NYESASDYCHEWMC-NBVRZTHBSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354835 SCANS=11808 50.811741 1813.134521 53.039471 2668.51709 57.070671 9934.549805 65.039467 2157.92041 67.054977 19759.835938 69.06675 3196.280029 69.070633 150280.859375 69.073441 3737.099854 71.08625 3489.919189 79.054863 25534.654297 81.0606 9612.243164 81.070503 1322259.25 81.078453 5403.48877 81.08046 10953.853516 91.054718 123060.5625 92.551811 3263.99707 95.085983 334623.21875 102.091629 3446.835938 105.070137 9878.606445 109.101372 24023.791016 110.448471 2523.059082 110.875267 2791.94873 115.621277 2492.261475 119.085983 13634.008789 123.116837 3397.874268 130.086243 17977.931641 132.08107 4799.609863 132.619232 2335.06665 133.093079 3166.490967 133.101105 284093.84375 136.112244 5301.202148 137.124466 7161.04834 137.132339 411414.8125 150.127609 495723.09375 154.158966 13658.095703 162.127075 5234.728027 163.395782 2560.47583 245.815155 2629.884033 254.210144 2943.328369 286.252441 373073.0625 286.306427 5659.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016354836 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCC(O)c1ccccc1 INCHI=InChI=1S/C18H27NO/c1-15(2)8-7-9-16(3)12-13-19-14-18(20)17-10-5-4-6-11-17/h4-6,8,10-12,18-20H,7,9,13-14H2,1-3H3/b16-12+ INCHIAUX=AGRYJIYRILKTLQ-FOWTUZBSSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354836 SCANS=11809 51.02409 124029.734375 53.039459 191322.78125 53.517231 109470.671875 55.05518 208605.6875 56.195129 125462.5 57.070702 717263.5625 63.219551 110019.890625 63.54475 146608.421875 65.039803 121540.421875 67.055008 1850281.125 69.070618 8495081.0 71.086151 235553.921875 77.039307 340946.28125 79.050636 240554.5625 79.054848 2527217.75 81.049606 155898.875 81.054932 185864.9375 81.060562 733175.5 81.062599 647331.9375 81.070488 98899616.0 81.078491 447872.375 81.080437 741445.3125 81.08326 214537.65625 83.769882 126593.414062 91.054718 850810.375 92.549988 415501.5625 92.555603 164477.375 93.070213 677854.3125 95.085968 23137500.0 103.054604 1200545.0 105.070183 1094525.375 109.101509 1671668.75 117.057709 250254.140625 118.050079 172069.859375 118.065269 252787.65625 119.085136 162949.5625 120.043137 155005.5 120.058159 328158.8125 120.063019 1117033.375 120.08091 162667152.0 120.104279 413715.53125 132.066269 235140.171875 132.080704 11951426.0 134.096329 1477930.625 135.114761 212766.578125 136.075348 253021.15625 137.124451 408180.4375 137.132339 23315574.0 138.091187 25332862.0 146.306259 160232.53125 150.091248 3279313.25 150.10289 255920.0 157.101028 168211.875 172.110855 142547.65625 174.127441 854027.3125 186.127975 162622.1875 188.143723 394611.90625 194.518692 169498.171875 200.142303 189644.671875 200.266739 155214.109375 256.205658 2254349.25 274.216248 12813749.0 274.249817 757461.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354837 PEPMASS=278.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCOP(=O)(O)O INCHI=InChI=1S/C12H24NO4P/c1-11(2)5-4-6-12(3)7-8-13-9-10-17-18(14,15)16/h5,7,13H,4,6,8-10H2,1-3H3,(H2,14,15,16)/b12-7+ INCHIAUX=ZCLIMMSSHZATGM-KPKJPENVSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354837 SCANS=11810 56.050331 231228.53125 57.07066 65319.023438 58.452969 33413.304688 61.057919 30931.386719 66.131508 29474.734375 67.054962 130060.835938 69.070602 535367.75 70.407913 30113.376953 74.978241 35069.386719 79.05481 155636.25 81.070457 7522994.0 92.551109 150280.203125 93.499619 41497.578125 95.079689 64147.476562 95.08593 1782564.75 98.008423 44412.09375 109.101448 133442.671875 112.112167 73663.640625 130.771805 33957.578125 134.096268 47637.488281 137.132324 1583393.0 137.143097 61301.394531 141.996521 53230.566406 142.026215 17633536.0 142.044647 77995.023438 142.049255 121699.648438 154.026108 2626208.25 180.174347 998625.9375 218.31572 44051.898438 233.26123 46065.277344 255.719543 38416.148438 278.126068 30847.625 278.151031 1597338.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354838 PEPMASS=300.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_citral (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNCCOP(=O)(O)O INCHI=InChI=1S/C12H24NO4P/c1-11(2)5-4-6-12(3)7-8-13-9-10-17-18(14,15)16/h5,7,13H,4,6,8-10H2,1-3H3,(H2,14,15,16)/b12-7+ INCHIAUX=ZCLIMMSSHZATGM-KPKJPENVSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354838 SCANS=11811 53.16436 4615.57959 55.055019 10420.116211 56.050381 14782.657227 57.070641 6122.731445 67.054863 17144.21875 68.058296 7588.98291 69.070618 97476.554688 70.065933 5601.969727 70.073807 36169.351562 74.024437 19993.171875 79.054718 32010.4375 80.058067 6769.852051 81.070457 1070445.125 82.066116 127193.179688 82.073753 534861.5 83.069069 65203.613281 84.081161 14532.628906 85.084503 6479.821777 92.553726 6477.895996 95.085922 195490.203125 96.089233 149518.078125 99.092003 15855.116211 100.07605 182584.078125 101.079247 82337.007812 109.101891 10614.324219 110.104523 7855.473145 112.075958 9510.09375 113.106728 7452.623535 114.091454 10467.280273 115.094803 7325.044434 117.102249 14973.225586 118.106133 9007.299805 120.957207 12232.87207 120.966187 497454.65625 120.975113 12768.68457 127.086456 35441.773438 128.070572 1072459.75 128.090027 20197.064453 129.074051 571744.625 137.121445 6845.759277 137.123306 4008.835449 137.132278 195850.21875 138.13562 220310.609375 138.976822 12892.835938 143.081299 7334.421387 144.06543 8981.798828 144.101974 8451.200195 145.087708 7751.10498 145.09697 579453.0625 146.081848 166649.140625 146.100693 294947.84375 147.084457 83431.585938 157.096832 54660.625 158.081223 13973.722656 158.10054 40578.941406 159.084381 14263.546875 163.107437 831181.125 164.008057 115345.640625 164.111282 474477.0625 175.107254 40040.472656 176.110916 24088.783203 180.174469 162208.21875 200.069794 6209.281738 202.156326 274269.03125 282.227478 9322.053711 300.133392 169669.4375 300.160126 4449.33252 300.235931 845027.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016354839 PEPMASS=322.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H24NO6P/c1-10(2)5-4-6-11(3)7-8-14-12(13(15)16)9-20-21(17,18)19/h5,7,12,14H,4,6,8-9H2,1-3H3,(H,15,16)(H2,17,18,19)/b11-7+/t12-/m0/s1 INCHIAUX=KQSKCRRFOCUYDC-VNKGSWCUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1966 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354839 SCANS=11812 54.03471 55280.453125 55.06448 14722.689453 57.070709 30880.884766 57.84903 14914.868164 58.984779 14825.950195 67.054901 51465.871094 68.65844 14711.010742 69.07061 176815.328125 70.029427 82362.117188 70.275436 15145.932617 73.05674 17025.064453 75.08567 17732.537109 79.054764 105446.4375 81.07045 3255591.25 81.471222 19269.472656 88.028343 57348.285156 88.039787 9756299.0 88.05088 75402.460938 92.553261 43303.414062 95.079712 24646.140625 95.085953 850262.0625 95.092171 19377.283203 100.039612 974277.125 109.101021 57019.773438 111.161942 16995.085938 115.111366 14823.161133 137.059052 90447.75 137.132248 758056.0 137.14296 20977.771484 140.01059 59024.410156 156.101685 120957.304688 159.547501 20024.285156 166.085938 51594.863281 168.102081 49794.167969 172.474915 19811.419922 180.101486 132519.0625 186.015915 6799301.0 198.015793 366176.96875 207.97113 21436.943359 224.164032 402880.40625 304.226654 354268.21875 322.141235 142026.1875 322.236603 121745.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016354840 PEPMASS=344.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_citral (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C13H24NO6P/c1-10(2)5-4-6-11(3)7-8-14-12(13(15)16)9-20-21(17,18)19/h5,7,12,14H,4,6,8-9H2,1-3H3,(H,15,16)(H2,17,18,19)/b11-7+/t12-/m0/s1 INCHIAUX=KQSKCRRFOCUYDC-VNKGSWCUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354840 SCANS=11813 57.388901 2262.151123 68.02018 2383.180176 69.07058 4680.84375 70.53791 2256.396729 72.05291 2138.844727 81.070473 37501.6875 82.026894 2818.971191 88.039673 2958.659912 92.553413 8407.134766 95.08609 12370.764648 100.938919 2205.760498 104.162712 2310.716553 109.335487 2418.473877 110.021523 126607.335938 116.322563 2507.234131 120.966209 368565.0625 128.031097 4333.95459 129.187744 2326.763184 137.132507 8211.229492 138.976593 9129.02832 148.936005 2877.421387 161.992371 5184.327148 164.929718 4314.236328 171.076416 6467.818359 188.103455 4015.682617 202.156082 28768.099609 207.972198 103638.898438 207.99791 264460.65625 218.151276 8516.823242 220.16655 30485.402344 228.009476 2367.04834 246.145996 421967.03125 246.199463 3664.9729 275.959198 9137.261719 344.053711 2457.279053 344.122742 48122.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016354841 PEPMASS=336.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H26NO6P/c1-10(2)6-5-7-11(3)8-9-15-13(14(16)17)12(4)21-22(18,19)20/h6,8,12-13,15H,5,7,9H2,1-4H3,(H,16,17)(H2,18,19,20)/b11-8+/t12-,13+/m1/s1 INCHIAUX=JTIUOJXZAKGGNW-GTMNMCRUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354841 SCANS=11814 56.047581 10713.518555 56.050331 198668.65625 57.034351 8066.581543 57.070621 7903.132812 58.184319 5883.114258 67.055069 12369.384766 68.050163 12022.884766 69.070717 42851.316406 79.054779 27082.5 81.07048 942006.3125 81.074028 19533.779297 84.044922 45403.851562 90.977089 182107.78125 92.553772 8272.850586 95.085953 240066.21875 96.447121 5858.662598 102.03727 11035.850586 102.04129 30391.535156 102.043999 18128.962891 102.055313 4485593.5 102.066277 21629.212891 102.069359 34239.476562 103.072418 6696.204102 109.101349 21694.857422 114.055168 140128.984375 126.722839 6498.169434 137.132324 207624.109375 151.07489 20974.673828 151.085663 39852.382812 154.026566 8594.556641 158.963837 174919.609375 163.073639 7441.580078 170.117172 24159.759766 180.085068 14766.979492 180.101608 550842.125 180.117981 11426.46875 182.116867 15710.422852 200.031601 1343137.375 211.10498 167754.421875 212.03154 51994.539062 225.287537 7828.224121 226.950958 118868.054688 233.086884 91648.0625 234.088974 9027.666992 238.179749 212028.28125 251.065353 8193.672852 304.226562 81439.515625 336.157074 39308.839844 336.253723 164222.859375 336.321808 11535.084961 END IONS BEGIN IONS TITLE=CCMSLIB00016354842 PEPMASS=336.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_citral (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H26NO6P/c1-10(2)6-5-7-11(3)8-9-15-13(14(16)17)12(4)21-22(18,19)20/h6,8,12-13,15H,5,7,9H2,1-4H3,(H,16,17)(H2,18,19,20)/b11-8+/t12-,13+/m1/s1 INCHIAUX=JTIUOJXZAKGGNW-GTMNMCRUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354842 SCANS=11815 50.026402 22522.496094 53.264549 22319.5 56.047569 66820.78125 56.05032 1237140.125 56.054569 35610.199219 57.034458 33093.472656 57.07085 46642.835938 62.34634 25747.810547 63.521961 25148.185547 64.400887 24986.074219 67.054916 103574.179688 69.070572 242243.328125 73.553596 33980.75 79.054832 159740.625 81.07048 6002854.0 84.044968 306341.59375 87.349907 29575.402344 92.55307 47077.648438 93.07045 34611.9375 95.085968 1265348.625 102.037277 76126.304688 102.041344 179942.3125 102.044067 154863.890625 102.055313 28361990.0 102.066437 148743.671875 102.069382 225333.484375 102.081787 47621.878906 109.101433 78388.570312 114.055138 328260.5 137.132339 1192623.5 137.143005 39946.558594 180.101501 66708.132812 200.031586 9200643.0 212.032562 145247.03125 219.057266 31253.128906 238.179764 434868.90625 325.984741 35090.984375 336.157715 199711.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016354843 PEPMASS=358.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_citral (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H26NO6P/c1-10(2)6-5-7-11(3)8-9-15-13(14(16)17)12(4)21-22(18,19)20/h6,8,12-13,15H,5,7,9H2,1-4H3,(H,16,17)(H2,18,19,20)/b11-8+/t12-,13+/m1/s1 INCHIAUX=JTIUOJXZAKGGNW-GTMNMCRUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1861 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354843 SCANS=11816 52.261009 2626.780518 53.103359 2080.398682 55.907711 1874.915405 56.88055 2212.166504 57.00135 1926.425415 59.988659 2367.284912 63.37912 1947.66394 69.070427 2989.667236 69.480392 2370.406738 71.014236 2548.45166 78.031822 8166.292969 80.047737 3785.770996 81.070473 46701.355469 81.903877 2781.628906 82.073357 4170.041504 92.55201 10762.173828 95.086014 13089.337891 96.04229 3268.858643 102.055199 12880.305664 120.966217 177645.65625 120.975197 4803.711914 124.036919 266347.40625 136.036224 3539.344238 136.082932 2798.854736 137.132111 12320.996094 138.976028 6743.421875 142.047623 4344.047852 173.791977 2648.866943 182.729523 2719.521729 186.141861 2314.151611 190.683914 2292.070557 191.088654 2634.73291 194.087173 2258.135742 202.128006 4452.027344 204.065125 8454.155273 205.06871 9303.914062 216.172302 22904.412109 222.013367 306358.3125 232.166412 13772.711914 234.182373 55852.117188 238.179901 7219.587891 259.856506 3238.302734 260.161652 819974.375 341.278839 3083.161133 358.138 106726.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016354844 PEPMASS=358.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_citral (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C14H26NO6P/c1-10(2)6-5-7-11(3)8-9-15-13(14(16)17)12(4)21-22(18,19)20/h6,8,12-13,15H,5,7,9H2,1-4H3,(H,16,17)(H2,18,19,20)/b11-8+/t12-,13+/m1/s1 INCHIAUX=JTIUOJXZAKGGNW-GTMNMCRUSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354844 SCANS=11817 65.039268 18820.042969 67.824432 10354.730469 69.070641 30937.498047 71.982536 12700.455078 72.254677 10422.626953 73.826103 9451.033203 78.031982 98776.421875 79.054932 12389.277344 80.047607 33654.605469 81.07048 417752.59375 81.074417 7368.294922 81.075401 11621.741211 86.015373 20896.826172 90.977119 1322743.25 92.552017 55978.984375 93.948082 12817.003906 95.086029 90400.109375 96.04232 55778.558594 102.055321 142115.59375 106.026917 17370.375 120.966187 1779661.625 124.036911 2595401.5 136.036469 12869.260742 137.13269 89366.539062 138.976273 17160.558594 142.047714 26726.025391 158.963867 1113746.125 172.211075 12175.171875 176.008316 25843.970703 204.172333 20242.240234 205.068817 17234.654297 207.956711 24658.845703 213.491882 12333.538086 216.17186 124240.984375 221.996246 44972.511719 222.013397 2899571.25 226.04425 24331.634766 226.950943 290716.34375 227.047485 26613.8125 232.167007 128295.40625 233.086884 912405.875 234.011749 13207.169922 234.147202 16680.933594 234.182449 548564.375 238.180664 24075.300781 260.161652 6567906.5 278.172943 24214.623047 313.058289 12278.896484 358.138306 767202.375 358.186859 17403.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016354845 PEPMASS=398.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_citral (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C19H28NO6P/c1-14(2)5-4-6-15(3)11-12-20-18(19(21)22)13-16-7-9-17(10-8-16)26-27(23,24)25/h5,7-11,18,20H,4,6,12-13H2,1-3H3,(H,21,22)(H2,23,24,25)/b15-11+/t18-/m0/s1 INCHIAUX=UNQAVMHHVBKCKZ-OTMARIDSSA-N PUBMED=citral_Amine_batch3_P3_D7.mzML:scan:1796 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354845 SCANS=11818 50.297421 1909.053833 57.070591 2673.125 59.082512 2397.442139 67.054939 4127.965332 69.070709 3819.785645 76.464897 2187.175781 79.054893 5431.932129 81.070503 230944.671875 81.074654 2995.317871 81.075546 5446.607422 92.553574 10616.424805 95.085999 64551.605469 109.101372 5558.779297 118.065331 23312.28125 135.115936 2901.071777 136.075485 10878.710938 137.132339 160296.6875 137.143204 6091.598633 138.651886 2364.209229 142.025696 2578.519775 161.903061 2377.054932 199.01506 57405.742188 203.009903 8276.179688 215.999298 3278.779053 216.041794 616578.9375 217.025345 21170.820312 227.010223 7833.044434 234.051682 14305.676758 245.020172 37097.804688 262.047089 145485.453125 262.0755 5097.424316 263.032654 5131.01709 280.058075 26701.611328 398.250092 3617.654785 418.684235 3013.692383 END IONS BEGIN IONS TITLE=CCMSLIB00016354846 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c14-9(15)5-1-3-7(11(18)19)13-8(12(20)21)4-2-6-10(16)17/h7-8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=CJVGIGJEUADYPK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354846 SCANS=11819 54.034969 6037.689941 55.019009 6729.63623 56.050659 4884.819336 59.414478 4715.240723 71.049667 9284.790039 88.474892 4724.490234 92.551277 23976.533203 98.060501 159971.265625 98.066849 7112.776367 99.044342 49529.996094 102.055222 14722.601562 108.081078 14080.385742 112.075943 23958.132812 116.070869 84321.625 117.054703 7543.913574 121.766876 5233.60791 121.928703 5380.673828 126.054161 5785.145996 131.032852 8014.557129 136.075638 237051.21875 138.091339 10460.969727 140.070435 16881.951172 144.065445 96450.007812 145.048859 15200.510742 150.091309 62944.664062 154.073395 10179.837891 154.086182 333045.78125 156.100876 7536.132812 162.075851 28547.419922 164.071091 12428.189453 168.065536 18493.314453 172.097031 30066.275391 178.086044 296678.78125 182.08107 415135.6875 184.060608 8188.194824 186.075684 29285.679688 196.096786 888632.625 200.091751 151251.453125 206.081268 17722.365234 210.07576 47113.027344 214.071411 26166.699219 214.107147 236022.515625 218.101898 107807.570312 224.091461 191532.0625 228.086288 102200.609375 242.10199 261896.0 246.096954 186627.78125 250.621643 6980.47168 260.112671 1575054.0 264.107758 26054.625 270.096985 17954.496094 306.11792 598942.8125 306.144287 12860.487305 END IONS BEGIN IONS TITLE=CCMSLIB00016354847 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c14-9(15)5-1-3-7(11(18)19)13-8(12(20)21)4-2-6-10(16)17/h7-8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=CJVGIGJEUADYPK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2949 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354847 SCANS=11820 87.348557 2097.536377 98.060593 18635.306641 99.044441 3418.324951 112.075768 4561.220703 116.053207 2013.380981 116.070839 8369.948242 130.906876 2393.849121 134.187531 2153.119141 136.075562 28319.841797 140.069855 3452.244385 144.065292 11645.933594 145.049423 2385.736572 150.091782 5927.837402 154.086258 40646.015625 162.0755 3014.378906 168.065277 3788.07666 172.096786 6106.964844 178.086288 36523.609375 182.081131 49978.804688 186.076675 7621.557129 196.096878 98035.742188 200.091782 20762.367188 210.075104 5324.008301 213.978302 4559.141602 214.071671 7598.516602 214.107178 22588.591797 218.102249 14922.757812 224.09166 23945.958984 228.086472 16924.751953 241.973877 6572.459961 242.102386 32875.488281 246.096939 31629.699219 259.984711 3927.946777 260.112732 184425.5625 264.108673 3165.439941 306.082947 3675.696533 306.118225 82452.617188 END IONS BEGIN IONS TITLE=CCMSLIB00016354848 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c14-9(15)5-1-3-7(11(18)19)13-8(12(20)21)4-2-6-10(16)17/h7-8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=CJVGIGJEUADYPK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:3632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354848 SCANS=11821 70.204979 1847.770752 89.622993 2102.973877 98.060493 12754.402344 102.055687 3126.310059 104.600052 2065.47876 112.075958 4004.969971 116.071091 10762.235352 117.156601 2047.010132 127.182266 1931.463257 136.075592 22607.546875 139.828812 2187.393555 144.065521 7874.840332 145.05043 2266.187012 150.091415 5963.919434 154.073624 2968.23584 154.086136 55868.902344 154.098251 4049.163574 164.070847 3735.444336 172.096512 6000.959961 178.085983 27069.941406 182.081024 58430.535156 196.096756 68770.578125 200.092133 25063.376953 210.075974 8197.338867 214.106369 15189.740234 218.101974 16471.621094 224.091461 12635.291016 228.085892 17173.59375 242.102325 21060.318359 246.097092 34672.839844 260.11261 144617.90625 264.107819 4135.516113 280.855469 2966.684814 304.75415 2193.702881 306.118134 57380.734375 306.146423 1644.656372 END IONS BEGIN IONS TITLE=CCMSLIB00016354849 PEPMASS=306.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H19NO8/c14-9(15)5-1-3-7(11(18)19)13-8(12(20)21)4-2-6-10(16)17/h7-8,13H,1-6H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21) INCHIAUX=CJVGIGJEUADYPK-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2062 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354849 SCANS=11822 57.964062 2094.0896 70.530884 2081.21167 72.715981 2175.674561 91.449783 2375.990967 94.81002 1855.350098 98.06057 22049.693359 99.044647 5015.867188 116.070953 12692.464844 136.075638 34301.136719 137.724319 1975.639771 144.065582 8709.378906 150.091187 8894.702148 154.086182 11275.364258 162.075577 2700.876953 162.511673 2089.679688 178.086288 44150.976562 182.080933 36841.117188 196.069534 2640.131104 196.096817 119439.84375 197.468048 2430.63916 200.091476 8481.900391 203.938797 2218.331299 214.071442 2379.147949 214.106964 30416.658203 224.091827 24963.597656 237.587708 2131.394531 242.102478 28957.105469 246.096848 3316.95752 260.112701 238256.328125 271.349762 2254.85376 284.487671 2306.310059 306.117828 76548.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354850 PEPMASS=339.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(Nc1ccc(C(=O)NCC(=O)O)cc1)C(=O)O INCHI=InChI=1S/C15H18N2O7/c18-12(19)3-1-2-11(15(23)24)17-10-6-4-9(5-7-10)14(22)16-8-13(20)21/h4-7,11,17H,1-3,8H2,(H,16,22)(H,18,19)(H,20,21)(H,23,24) INCHIAUX=ZUKOXJHZESZFFS-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1753 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354850 SCANS=11823 51.651649 1766.598389 62.623268 2259.431396 62.830551 1890.303833 62.982449 9648.220703 67.768959 3035.029541 92.552101 4902.844727 106.00058 2181.032471 121.844749 2092.903564 131.212814 2350.715088 145.034805 8808.917969 156.050385 2743.965576 178.032181 5247.928223 188.130768 2640.641113 191.230438 2767.525879 198.061249 40859.085938 200.040176 15466.466797 209.076447 3666.953613 209.253799 2678.199463 210.061157 7056.558105 216.071838 2194.660889 218.080902 27026.519531 227.087616 19816.412109 230.009613 4276.746582 246.077026 14374.741211 253.066772 58650.929688 254.051147 32167.78125 264.086426 372382.3125 271.077423 921519.0625 311.070679 5937.160645 339.093658 4598.357422 339.199829 3167.518799 END IONS BEGIN IONS TITLE=CCMSLIB00016354851 PEPMASS=365.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O7/c20-10-4-5-12-11(7-10)9(8-18-12)6-14(17(25)26)19-13(16(23)24)2-1-3-15(21)22/h4-5,7-8,13-14,18-20H,1-3,6H2,(H,21,22)(H,23,24)(H,25,26)/t13?,14-/m0/s1 INCHIAUX=KDOSFMNKUJDTGP-KZUDCZAMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2841 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354851 SCANS=11824 75.692963 2183.605957 77.238113 2151.577148 92.553047 5042.765625 97.371964 2291.038818 112.674248 2589.263428 112.682243 2994.666016 126.05497 3907.84375 128.07106 4018.37793 132.080215 2706.193359 134.059921 18184.195312 146.060165 7135.043945 147.991379 2702.125 148.075653 90788.710938 154.049622 8723.097656 158.059906 9929.509766 159.068329 3470.677002 160.0392 4481.954102 160.075516 55911.875 162.05481 278790.96875 172.060669 14461.114258 174.078705 15493.608398 176.07019 3054.209717 184.060501 3284.462402 186.054611 27848.464844 204.06543 877023.0625 204.104477 5269.456543 246.112839 4566.238281 249.113251 4877.720215 301.117859 10531.65625 302.102203 8866.420898 319.128052 58835.109375 338.793304 2816.452148 365.133789 74905.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016354852 PEPMASS=365.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O7/c20-10-4-5-12-11(7-10)9(8-18-12)6-14(17(25)26)19-13(16(23)24)2-1-3-15(21)22/h4-5,7-8,13-14,18-20H,1-3,6H2,(H,21,22)(H,23,24)(H,25,26)/t13?,14-/m0/s1 INCHIAUX=KDOSFMNKUJDTGP-KZUDCZAMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354852 SCANS=11825 56.508389 1760.681519 64.584618 2114.788086 92.553268 8864.674805 132.080887 2790.254639 134.059998 11367.561523 148.075684 37687.613281 154.050125 4204.68457 158.059753 5850.25293 159.066391 2355.446533 160.075653 25668.425781 162.054855 124487.226562 162.075104 3357.371338 171.768555 2373.838623 172.059982 5113.366699 174.078033 7711.972168 186.054825 10426.993164 189.012909 3544.67749 204.065414 393349.96875 229.005737 31201.646484 246.11084 2745.165039 276.878418 2700.903076 296.992828 3208.634277 301.117493 4375.672363 302.101349 7273.641602 319.128601 34336.550781 359.438293 2494.961426 365.134521 25223.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016354853 PEPMASS=365.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O7/c20-10-4-5-12-11(7-10)9(8-18-12)6-14(17(25)26)19-13(16(23)24)2-1-3-15(21)22/h4-5,7-8,13-14,18-20H,1-3,6H2,(H,21,22)(H,23,24)(H,25,26)/t13?,14-/m0/s1 INCHIAUX=KDOSFMNKUJDTGP-KZUDCZAMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354853 SCANS=11826 52.207642 2154.737549 57.025169 1635.706909 83.068481 2366.610107 92.55088 3440.030029 105.726677 2409.032471 118.96949 2245.396973 128.070374 2743.299072 130.057327 2269.013916 134.060074 6096.235352 140.000458 2459.210938 146.059616 3019.465332 148.075653 34192.875 154.049225 2715.649658 158.05983 3477.718506 160.075562 21607.697266 162.054794 102013.359375 172.060562 7727.382812 174.078079 6424.874023 186.054947 10425.966797 204.065414 328175.34375 218.066864 2835.858398 224.353531 2170.382568 229.005798 18222.289062 262.720947 2441.460449 301.118744 4674.65918 302.102966 3908.36084 319.128815 16128.621094 365.135345 31024.871094 END IONS BEGIN IONS TITLE=CCMSLIB00016354854 PEPMASS=365.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O7/c20-10-4-5-12-11(7-10)9(8-18-12)6-14(17(25)26)19-13(16(23)24)2-1-3-15(21)22/h4-5,7-8,13-14,18-20H,1-3,6H2,(H,21,22)(H,23,24)(H,25,26)/t13?,14-/m0/s1 INCHIAUX=KDOSFMNKUJDTGP-KZUDCZAMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:4656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354854 SCANS=11827 53.063591 2006.415405 53.972721 1844.171509 71.637993 2180.443359 74.864433 2002.309082 76.594322 2479.966797 80.990578 1992.585449 83.18396 2281.064453 89.060043 3700.163086 92.548683 2323.802979 92.553673 3682.692871 112.436722 2360.154785 134.059799 3938.737549 148.075424 13557.976562 151.096039 5227.720703 152.100189 2473.255615 160.075607 12992.335938 162.041992 3988.358154 162.054794 51545.109375 174.078812 4886.199707 186.054108 4043.516846 204.065399 180564.546875 244.902924 2218.040771 295.914551 2468.779785 302.10434 4360.677734 319.126038 11199.197266 326.280975 2256.527832 365.136169 12368.607422 END IONS BEGIN IONS TITLE=CCMSLIB00016354855 PEPMASS=387.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C17H20N2O7/c20-10-4-5-12-11(7-10)9(8-18-12)6-14(17(25)26)19-13(16(23)24)2-1-3-15(21)22/h4-5,7-8,13-14,18-20H,1-3,6H2,(H,21,22)(H,23,24)(H,25,26)/t13?,14-/m0/s1 INCHIAUX=KDOSFMNKUJDTGP-KZUDCZAMSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354855 SCANS=11828 64.837151 2458.660156 71.314209 2368.364258 81.275398 2189.975586 85.980087 2374.670898 105.689827 2176.839111 120.49231 2241.328369 128.027771 2420.97998 166.047134 5455.767578 184.057556 12597.772461 196.058411 5552.219238 198.05278 27657.101562 226.047379 42492.3125 235.207169 2553.554443 240.047928 3356.58374 243.07489 14087.088867 297.118225 4055.864502 323.100616 2972.88208 369.106812 3182.191406 387.065979 5379.910156 387.115845 98241.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016354856 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c14-10(15)6-2-1-3-8-13-9(12(18)19)5-4-7-11(16)17/h9,13H,1-8H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LVFSBISVACXCOB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354856 SCANS=11829 76.688599 1946.960938 86.060516 9676.158203 86.096863 8498.986328 98.060493 11305.488281 99.044487 8004.155273 100.075996 9287.3125 110.060387 13272.077148 114.055222 3672.542725 116.070862 5428.078613 117.054497 2850.371582 128.070648 27411.238281 130.9534 2030.469727 132.065857 18390.751953 144.06546 29249.779297 145.049652 4939.8125 156.065628 27912.330078 166.086212 11636.837891 166.12262 23624.945312 170.070084 1716.570312 170.081055 82679.570312 170.095688 3375.322998 170.118347 3193.102295 174.075668 5303.272461 176.070328 2438.077637 178.086929 3480.968262 184.097321 26127.398438 184.133163 102643.671875 194.081589 16555.191406 202.106796 10996.732422 212.091965 30309.796875 212.127991 54607.558594 230.102325 840271.375 230.137756 408537.4375 258.096893 14750.780273 268.517548 2833.958496 276.10788 244676.5 276.143799 94410.695312 276.190857 2551.602295 295.363434 2815.532715 END IONS BEGIN IONS TITLE=CCMSLIB00016354857 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c14-10(15)6-2-1-3-8-13-9(12(18)19)5-4-7-11(16)17/h9,13H,1-8H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LVFSBISVACXCOB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354857 SCANS=11830 56.817089 1933.641724 58.340179 2225.157227 59.31879 2248.599609 60.827042 2174.080322 61.17495 2016.651978 69.035187 2848.113525 69.07058 18470.15625 73.065582 4120.38916 81.969193 2138.540039 92.553131 9896.393555 97.065308 7956.11084 98.060493 46276.402344 99.044548 4038.668945 110.060242 11014.561523 114.091682 14017.3125 115.075409 7091.175293 116.070862 11707.318359 128.070663 13111.428711 131.08577 2680.922363 132.101425 4358.936035 133.038223 2386.46582 144.065506 57035.667969 145.04866 3278.939697 152.094254 5983.426758 152.106934 237205.03125 152.119644 5768.993652 156.065674 10252.953125 162.076202 15304.766602 166.122177 13914.807617 170.117523 35712.542969 176.106934 74034.070312 194.117508 266928.59375 212.107071 4923.804688 212.12796 259678.9375 214.076599 2599.841309 222.112335 28653.890625 230.138519 648295.75 240.122711 38852.015625 259.041443 3998.55835 276.082001 8893.167969 276.143951 1130205.0 285.366882 2483.972412 END IONS BEGIN IONS TITLE=CCMSLIB00016354858 PEPMASS=276.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c14-10(15)6-2-1-3-8-13-9(12(18)19)5-4-7-11(16)17/h9,13H,1-8H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LVFSBISVACXCOB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354858 SCANS=11831 53.317459 1620.75769 72.217003 1987.98584 86.060692 2642.781982 86.097038 2037.754272 86.219727 1864.563965 87.152557 2065.50293 92.550522 2080.493164 98.060387 2589.107422 99.04451 2660.816895 100.076073 2495.865723 110.061043 2606.191162 116.071159 3102.235107 128.070572 7051.712891 132.065079 2206.452393 144.065521 6992.841309 156.065506 9013.556641 166.123001 5552.95752 170.080841 16605.494141 174.076004 2112.68335 184.097488 3158.173584 184.133133 26913.132812 194.081894 3190.463379 201.719208 2159.841553 212.09137 6314.103516 212.128067 17118.492188 230.102356 157861.765625 230.138794 107934.023438 276.108002 47625.945312 276.143921 35018.175781 END IONS BEGIN IONS TITLE=CCMSLIB00016354859 PEPMASS=298.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO6/c14-10(15)6-2-1-3-8-13-9(12(18)19)5-4-7-11(16)17/h9,13H,1-8H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=LVFSBISVACXCOB-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354859 SCANS=11832 51.22847 1838.996948 56.003769 1671.55896 59.28352 1704.625 62.982441 7267.271484 73.045486 1896.623413 80.014229 2311.391113 92.552269 8165.934082 110.464401 2300.364258 116.992607 3157.446533 129.614502 2356.899414 133.101074 2995.479492 154.083694 45561.921875 162.049423 3795.179688 167.031189 31661.578125 189.01355 2546.396484 190.016708 13927.918945 229.005783 13099.375977 230.009232 96523.4375 230.032822 2980.840088 236.124435 5420.194824 252.120255 20796.548828 280.115326 425227.8125 281.022552 17157.009766 298.055481 2654.620117 298.125732 361287.78125 298.194092 3750.753418 308.403961 2383.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354860 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-11(10-12-6-3-2-4-7-12)16-13(15(19)20)8-5-9-14(17)18/h2-4,6-7,11,13,16H,5,8-10H2,1H3,(H,17,18)(H,19,20) INCHIAUX=XWQIXJKTGWFQKA-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354860 SCANS=11833 67.655701 1706.41394 91.054779 7415.224121 92.551483 4263.568848 94.68148 2037.911621 95.745773 1989.709595 98.11161 2143.401855 105.070267 15447.902344 119.085678 7606.902832 124.822906 1956.58667 130.086548 2707.216553 133.101166 195324.359375 143.00351 1946.959473 144.080734 28637.587891 161.107498 3236.542969 176.091431 2766.976807 200.473038 1995.696289 203.97197 2043.283569 221.091766 2900.289551 280.152496 8566.651367 END IONS BEGIN IONS TITLE=CCMSLIB00016354861 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C15H21NO4/c1-11(10-12-6-3-2-4-7-12)16-13(15(19)20)8-5-9-14(17)18/h2-4,6-7,11,13,16H,5,8-10H2,1H3,(H,17,18)(H,19,20) INCHIAUX=XWQIXJKTGWFQKA-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354861 SCANS=11834 62.19492 2592.506836 78.642998 2877.827393 91.050179 6781.800781 91.054787 548808.625 92.058342 10148.385742 92.552193 5485.515137 98.060448 37545.492188 105.070518 14763.480469 112.295891 2740.822754 116.070847 45684.863281 119.085747 411408.4375 120.080528 4980.96582 133.101196 414581.9375 134.104553 56537.214844 144.065521 84077.960938 152.338242 3460.349121 162.075912 87901.648438 234.148224 38272.449219 235.204315 3747.556885 236.772385 3491.217529 238.156509 3217.294678 263.150269 3096.736816 280.153107 403345.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354862 PEPMASS=385.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O7/c1-20-9-17-8-10(20)7-12(16(26)27)19-13(21)5-6-18-11(15(24)25)3-2-4-14(22)23/h8-9,11-12,18H,2-7H2,1H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t11?,12-/m0/s1 INCHIAUX=KVBHGOLYBUSQSG-KIYNQFGBSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354862 SCANS=11835 55.136551 2249.419189 76.870789 2143.723877 92.548882 2965.828613 92.553917 5005.047852 94.064407 2329.708496 104.312172 2343.341309 109.076073 8739.469727 120.253181 2263.339844 121.223152 2277.635742 124.086823 2538.3479 126.10273 4464.75293 128.070541 6213.359375 153.065491 3001.473877 156.064957 3118.62085 168.113586 3592.585449 170.092758 18844.34375 174.075516 4166.084961 180.112335 4270.539551 195.55011 2776.99707 198.075638 6268.684082 212.102554 9504.466797 224.102951 19115.306641 241.129028 20914.734375 265.132538 2259.702881 279.958435 2672.299561 321.155273 2968.836426 339.166046 23835.859375 367.159851 15735.452148 385.17099 91167.9375 385.220886 5094.920898 END IONS BEGIN IONS TITLE=CCMSLIB00016354863 PEPMASS=385.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C16H24N4O7/c1-20-9-17-8-10(20)7-12(16(26)27)19-13(21)5-6-18-11(15(24)25)3-2-4-14(22)23/h8-9,11-12,18H,2-7H2,1H3,(H,19,21)(H,22,23)(H,24,25)(H,26,27)/t11?,12-/m0/s1 INCHIAUX=KVBHGOLYBUSQSG-KIYNQFGBSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1761 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354863 SCANS=11836 56.758701 1789.119751 78.608391 2335.529053 92.550201 3826.668213 102.032158 2457.653809 109.076172 9921.155273 124.086563 3093.822998 126.102814 3262.746094 128.071335 2756.51123 156.065521 4231.566895 170.092148 19135.5 174.075821 2626.408691 180.112976 4667.580566 198.076172 6285.636719 212.102219 12309.254883 224.102768 17530.685547 231.216248 2317.32373 240.379669 2410.549316 241.129959 16157.232422 268.375244 3102.684326 295.178314 3177.207275 321.156738 5099.879883 339.166138 30318.203125 356.962219 2618.94043 367.161682 18222.847656 385.171143 81074.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016354864 PEPMASS=439.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C20H26N2O9/c1-31-20(30)15(10-12-6-3-2-4-7-12)22-18(27)14(11-17(25)26)21-13(19(28)29)8-5-9-16(23)24/h2-4,6-7,13-15,21H,5,8-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=MQDSRUXUMXGVEX-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354864 SCANS=11837 57.652271 2100.881348 92.550697 3447.892334 98.060432 6000.455078 112.068283 2273.360596 112.432968 2676.967041 116.07119 4746.456055 120.080879 28344.78125 126.055206 3180.768799 150.054794 8881.09082 153.336594 3095.436035 154.04982 5395.837402 163.73912 2515.559326 168.065475 8919.986328 170.081116 3029.465576 172.061218 4004.79834 172.07637 3074.333984 180.101929 31977.587891 182.044922 3174.991455 186.076202 11043.578125 188.091965 8003.591309 196.060135 37393.253906 200.070358 8500.333984 214.070923 15334.306641 216.990707 2551.715332 232.081528 30593.105469 242.065506 9450.575195 243.942627 2400.383301 255.113052 2738.893799 260.092712 4222.468262 273.123352 3604.059814 297.123901 5155.917969 299.93689 2543.284912 301.118347 4912.459961 315.133057 14360.869141 319.127197 4092.912842 333.144104 9427.782227 357.144379 4822.894043 361.137421 4632.953125 372.688965 2763.601807 375.157562 3421.701172 379.147675 12574.591797 393.166626 30364.433594 439.1698 13146.108398 455.013367 2406.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016354865 PEPMASS=439.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C20H26N2O9/c1-31-20(30)15(10-12-6-3-2-4-7-12)22-18(27)14(11-17(25)26)21-13(19(28)29)8-5-9-16(23)24/h2-4,6-7,13-15,21H,5,8-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=MQDSRUXUMXGVEX-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354865 SCANS=11838 55.11351 15610.370117 57.977509 18236.630859 59.41153 14687.181641 86.096947 103941.4375 91.054947 21029.367188 92.552032 132899.359375 98.060463 322276.8125 116.070824 170462.171875 120.080978 989701.125 121.065208 63708.261719 122.060417 34403.882812 124.075607 73806.21875 126.055077 157491.59375 128.070801 50177.984375 128.107147 258750.71875 131.04924 35495.667969 136.039246 53850.011719 142.086136 84699.273438 144.065567 114977.78125 145.133469 1666734.25 150.043976 36240.335938 150.055054 353031.0625 154.04985 232858.453125 162.07579 58698.582031 163.075531 126771.921875 168.065628 212978.75 170.08078 197207.234375 172.060211 244951.171875 172.075775 157330.421875 180.085388 44988.121094 180.101746 1340830.375 180.118118 39276.828125 182.045135 139911.203125 182.573318 21189.132812 186.075836 349730.15625 188.091858 229495.796875 190.086166 44038.117188 196.06041 1685575.875 196.07933 45691.570312 199.039795 20816.691406 200.070511 374388.84375 200.106735 31560.779297 202.482864 19216.0 214.070908 814976.0625 218.118057 39309.15625 227.117249 35039.671875 228.065659 50999.253906 232.08136 1247636.125 232.105133 38016.351562 242.040329 21728.210938 242.065384 374641.5625 242.088043 31642.638672 255.113205 177422.75 260.091766 192181.578125 273.123383 126442.140625 278.139038 118747.96875 283.107635 26607.089844 295.688751 20819.757812 297.122803 200094.984375 301.118622 179312.421875 312.970673 23147.332031 315.13324 467270.5 319.128296 122692.007812 322.413208 21607.521484 333.144287 322233.125 343.129364 172777.640625 357.143768 139389.109375 361.138428 209364.78125 375.155792 88129.460938 379.149261 517412.9375 393.124054 15316.279297 393.164948 868074.4375 393.216461 39220.445312 421.159576 36532.101562 439.170715 510021.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354866 PEPMASS=461.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C20H26N2O9/c1-31-20(30)15(10-12-6-3-2-4-7-12)22-18(27)14(11-17(25)26)21-13(19(28)29)8-5-9-16(23)24/h2-4,6-7,13-15,21H,5,8-11H2,1H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=MQDSRUXUMXGVEX-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354866 SCANS=11839 50.971199 2959.886719 51.239071 17470.578125 57.37875 3083.43457 71.982857 58257.679688 85.014107 8607.49707 85.019073 122722.554688 86.015457 159463.078125 90.977127 5350.281738 92.550171 6506.312988 129.455734 3834.320312 148.073502 26444.197266 166.083862 7656.76123 187.041016 4675.349609 202.083725 112792.703125 210.073639 35597.125 254.063187 19467.603516 256.09436 8067.374512 282.058533 12596.308594 300.084778 11996.207031 317.110687 55116.296875 415.146393 7086.933594 461.15274 353675.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016354867 PEPMASS=371.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C15H22N4O7/c20-12(19-11(15(25)26)6-9-7-16-8-18-9)4-5-17-10(14(23)24)2-1-3-13(21)22/h7-8,10-11,17H,1-6H2,(H,16,18)(H,19,20)(H,21,22)(H,23,24)(H,25,26) INCHIAUX=DJQBQPOWKHOTKG-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1832 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354867 SCANS=11840 58.92392 1956.540649 78.950722 2277.794189 91.938667 2361.713135 92.551514 4525.628418 93.971474 2311.098145 95.061203 3308.73999 98.060669 6117.811523 101.861351 2844.553223 110.060257 3311.141357 110.071678 83496.070312 128.070862 13350.138672 152.070786 4606.797363 152.081772 32548.859375 156.065567 8172.711914 156.076767 90250.921875 164.081757 21955.064453 174.07637 16617.199219 180.076782 23998.048828 188.091949 7922.080566 192.077118 8331.506836 198.073105 37807.753906 198.090393 11484.029297 207.972046 24349.384766 210.087234 60389.378906 210.106888 4165.442871 234.097275 17226.296875 261.085724 14624.232422 270.642242 2537.211914 279.097656 5605.38623 279.144104 4023.72876 307.092255 11889.116211 309.920593 8917.117188 325.10379 10992.75293 325.150177 21724.818359 335.141907 2844.75293 353.14563 29376.957031 371.110016 6402.245605 371.155975 79322.648438 371.29306 3709.450928 END IONS BEGIN IONS TITLE=CCMSLIB00016354868 PEPMASS=320.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O7/c13-12(22)14-6-2-4-8(11(20)21)15-7(10(18)19)3-1-5-9(16)17/h7-8,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,22)/t7?,8-/m0/s1 INCHIAUX=TVXRQPQYDQOMNH-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354868 SCANS=11841 57.422039 5560.769043 63.711559 5359.240234 67.208504 5887.250977 70.065903 309796.71875 80.050148 7575.89502 88.723488 6647.714355 92.551598 30523.287109 96.044922 38520.347656 98.060532 111342.132812 99.044167 20619.507812 113.071259 416727.375 113.077957 5275.057129 113.079437 11025.611328 114.055199 45892.707031 116.070976 46389.929688 118.196617 6623.995117 144.065582 77146.789062 149.10675 8024.645996 150.054871 39578.828125 150.091461 11866.605469 151.086578 74590.640625 153.102127 29080.181641 157.300766 6562.163086 159.076202 20208.519531 162.07608 93773.984375 167.117523 30427.103516 168.101501 9008.28418 172.952164 18093.486328 176.071457 7094.322266 190.962723 11279.275391 192.370209 7317.943359 193.097122 250172.234375 193.110977 6020.129395 195.112869 200640.125 196.097031 43229.910156 197.09198 31265.076172 211.107819 95571.390625 213.12326 83755.609375 214.10733 106301.203125 221.092331 14873.808594 222.075958 33340.507812 231.133438 34117.417969 239.102417 262392.375 241.118027 85329.9375 242.102356 17323.367188 255.98996 12412.938477 257.112885 1800216.5 257.168427 11909.201172 259.129425 37697.351562 260.11261 34654.324219 267.096771 28428.263672 273.999237 10037.241211 274.140411 93648.921875 277.138977 31759.96875 285.10791 56677.84375 303.118347 1563885.75 320.144165 184029.859375 322.322266 6677.539551 324.865051 7515.972656 331.563995 7805.830566 END IONS BEGIN IONS TITLE=CCMSLIB00016354869 PEPMASS=320.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O7/c13-12(22)14-6-2-4-8(11(20)21)15-7(10(18)19)3-1-5-9(16)17/h7-8,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,22)/t7?,8-/m0/s1 INCHIAUX=TVXRQPQYDQOMNH-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354869 SCANS=11842 53.87822 1750.743774 66.494133 1967.340088 70.065887 26488.527344 77.102943 2159.956787 92.550598 2405.510254 96.044899 3872.856689 97.840919 2023.966797 98.060478 16317.996094 113.071167 36714.503906 114.055077 4369.093262 115.087029 3573.97583 116.070824 16389.539062 135.084381 2451.317139 144.065369 27934.021484 151.086533 4866.265625 159.076202 19844.109375 162.054871 2764.337646 162.076019 82421.984375 193.096817 11497.65625 195.113144 14714.420898 211.10762 7804.467285 213.123825 5152.763672 214.107315 9630.246094 239.102249 18767.228516 241.1185 6548.619629 257.112885 125560.007812 274.138824 4471.042969 285.107971 6357.591797 303.118317 95972.742188 320.142059 13707.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016354870 PEPMASS=320.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O7/c13-12(22)14-6-2-4-8(11(20)21)15-7(10(18)19)3-1-5-9(16)17/h7-8,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,22)/t7?,8-/m0/s1 INCHIAUX=TVXRQPQYDQOMNH-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2901 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354870 SCANS=11843 70.06588 125829.210938 71.049606 3672.675293 80.049896 3850.453125 96.044724 19061.917969 98.060463 45878.53125 99.044342 9443.196289 113.071213 164950.25 113.079483 4222.313477 114.055237 24131.859375 116.070877 19225.041016 117.054771 2710.650391 126.054901 2613.998535 138.054581 3720.68457 140.161316 2197.109131 144.065567 30030.695312 149.107544 4315.702148 150.054871 17988.638672 151.086349 30862.087891 153.102158 8198.499023 154.086563 4968.893066 159.076416 7632.66748 162.075806 39367.433594 167.117661 10932.145508 168.10199 5739.511719 178.019104 2499.365234 178.08638 4954.503906 182.080826 2580.568359 193.097122 89644.429688 195.112671 76859.34375 196.096588 15007.102539 197.091858 11063.421875 208.865143 2631.762207 211.107468 37610.085938 211.524139 2857.911133 213.122879 34271.25 214.107178 48703.363281 221.091064 4754.762207 222.075012 12404.788086 222.738327 3049.577881 231.133484 10051.205078 239.077606 4643.54834 239.102417 115696.59375 241.117661 28466.078125 242.100647 3300.04248 257.058258 3700.366455 257.112823 738422.4375 259.128906 13764.114258 260.11264 10862.992188 267.097748 14921.025391 274.140167 37939.175781 277.138885 10999.50293 285.107727 24316.199219 303.118225 554152.0625 320.144043 70591.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016354871 PEPMASS=320.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O7/c13-12(22)14-6-2-4-8(11(20)21)15-7(10(18)19)3-1-5-9(16)17/h7-8,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,22)/t7?,8-/m0/s1 INCHIAUX=TVXRQPQYDQOMNH-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354871 SCANS=11844 51.2295 1904.014771 56.021351 1710.542358 57.511921 1787.210327 70.065918 34273.425781 77.174232 2482.516846 79.386307 1933.82251 92.553871 2485.496338 96.044777 3277.754395 98.060219 11078.922852 99.044739 2908.165527 101.804489 2054.415527 102.97924 1907.59375 112.174767 2298.442139 112.325996 2102.313477 113.063927 2860.734131 113.071312 32126.386719 114.055397 5144.983398 116.070824 4573.114746 144.065491 8580.75293 150.055145 3451.611816 151.086456 6476.543945 153.101486 3224.603516 162.075897 10310.811523 167.118011 3099.714355 193.097107 23205.630859 195.112961 22512.808594 196.097031 4061.754639 197.092041 2256.789551 211.107452 9017.401367 213.123901 10581.503906 214.10733 15703.970703 221.090714 3090.830322 222.074966 3512.827393 231.133835 2615.87793 239.102371 36039.453125 241.11795 9119.786133 242.101547 3254.939941 257.112976 188998.953125 260.112061 5158.577148 274.138855 9054.581055 285.108093 4970.10791 303.082977 5580.945801 303.118347 183662.8125 303.154724 4041.026367 320.143433 23049.128906 END IONS BEGIN IONS TITLE=CCMSLIB00016354872 PEPMASS=342.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21N3O7/c13-12(22)14-6-2-4-8(11(20)21)15-7(10(18)19)3-1-5-9(16)17/h7-8,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,22)/t7?,8-/m0/s1 INCHIAUX=TVXRQPQYDQOMNH-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354872 SCANS=11845 78.073967 2186.059814 78.854973 2249.647461 87.784889 2094.509521 90.011391 2127.142334 92.550941 3502.825928 100.096718 2666.340332 135.043427 2430.343994 137.068695 5130.049316 138.052475 38239.933594 140.067917 9877.604492 148.088318 2581.55127 152.260361 2753.506836 153.063278 43837.953125 155.07872 6184.153809 166.047318 14442.936523 167.030792 2321.723633 181.058609 21782.427734 184.057709 13186.59082 198.0849 91005.023438 209.127029 5123.487305 232.096878 6965.37793 234.121094 5552.98291 235.105179 4870.703613 252.131409 2819.237793 253.116104 4328.432129 261.084625 4396.533691 263.099365 3977.031006 278.105103 8709.704102 279.095093 2735.952637 279.126099 2124.112305 281.07962 2550.16333 281.110474 51425.316406 282.094696 4917.376465 296.113342 19057.935547 299.12146 19271.699219 303.226562 2474.148438 306.105896 5614.553223 307.089844 5478.927734 324.117126 8645.671875 325.10022 128307.0625 342.12674 286832.625 END IONS BEGIN IONS TITLE=CCMSLIB00016354873 PEPMASS=307.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O7/c13-8(11(18)19)5-4-7(15)6-14-9(12(20)21)2-1-3-10(16)17/h7-9,14-15H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7?,8-,9?/m0/s1 INCHIAUX=ZOHNOOUQJBKXPH-MGURRDGZSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354873 SCANS=11846 53.238121 1885.805298 53.481331 1677.828247 56.050289 9401.981445 74.024223 2858.582031 82.061096 2574.77124 82.065811 45016.28125 84.08139 30074.333984 92.552933 4361.067871 98.060349 7132.178223 100.069687 4176.735352 100.076187 136663.90625 100.081703 1674.025879 100.08316 2429.043213 116.070793 4214.811035 117.915352 2001.866211 120.966309 13140.435547 122.970444 15000.979492 128.060699 3147.293701 128.07074 170470.375 128.08046 5456.257812 130.086212 4830.568359 133.101028 3294.148926 136.112274 2510.99292 138.09111 3196.578613 144.065491 10245.729492 145.096756 2626.921143 146.081131 42199.277344 154.050095 4759.160156 162.076111 25491.394531 164.008286 23709.529297 166.012466 25987.537109 172.060074 5960.651367 179.117432 5384.213379 180.102081 9033.353516 181.133484 3033.737061 182.081772 2972.28125 182.117676 7055.40332 184.097992 2747.836182 197.127808 3594.808838 198.111923 16300.239258 199.144089 3484.563721 200.091995 6755.093262 200.127686 4623.200684 208.096069 4133.453613 210.076843 5307.977051 214.107956 2745.732422 225.12352 33579.644531 226.085602 4040.744873 226.107269 58624.886719 228.123047 6482.185059 243.13356 54601.8125 244.118073 34683.820312 253.11792 9647.337891 254.102356 16226.477539 259.192719 2953.334473 261.144257 57230.996094 271.128693 63382.597656 272.11264 58914.125 289.139099 62504.804688 290.123962 6871.463867 307.149658 199249.640625 307.178253 3383.371826 END IONS BEGIN IONS TITLE=CCMSLIB00016354874 PEPMASS=307.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O7/c13-8(11(18)19)5-4-7(15)6-14-9(12(20)21)2-1-3-10(16)17/h7-9,14-15H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7?,8-,9?/m0/s1 INCHIAUX=ZOHNOOUQJBKXPH-MGURRDGZSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354874 SCANS=11847 55.055191 4491.341797 56.050499 3449.687256 74.02433 7996.764648 78.780647 2355.294434 82.060997 4843.187012 82.065804 81363.875 84.081421 33168.53125 85.603081 2322.213379 87.969704 2161.151123 90.977272 12791.248047 92.548393 5011.165039 92.554283 6590.34668 94.4683 2333.73584 98.060257 7843.296387 98.303436 1980.125732 100.076134 70353.617188 100.098846 2524.810303 107.717033 2301.805908 116.070839 6510.841797 128.070724 337733.1875 130.086212 7066.565918 138.091019 5198.053223 144.065735 14251.173828 145.09761 2407.024414 145.260117 2870.526367 146.071213 1724.657471 146.081146 54926.589844 146.16507 5855.211914 154.050018 2316.875732 162.076431 16453.398438 162.089355 3922.461914 174.07579 2740.60083 179.117752 8080.638672 180.101395 6888.57373 182.080429 3327.035889 182.118057 4871.647949 197.128815 2958.570068 198.112686 21771.943359 199.143188 3654.439453 200.091782 3955.53418 200.12793 6276.433105 225.123352 65636.242188 226.107132 37444.925781 228.122635 5703.108887 239.040329 7531.499512 243.133804 68960.648438 244.117569 40165.871094 253.117981 6574.529785 254.102234 7302.638184 261.144318 95751.8125 266.060455 2350.084717 271.128693 126874.265625 272.112427 27129.273438 289.13916 66813.046875 307.149719 285969.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016354875 PEPMASS=329.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O7/c13-8(11(18)19)5-4-7(15)6-14-9(12(20)21)2-1-3-10(16)17/h7-9,14-15H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7?,8-,9?/m0/s1 INCHIAUX=ZOHNOOUQJBKXPH-MGURRDGZSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354875 SCANS=11848 51.951191 1873.86377 65.292473 1712.724854 66.413513 2017.494263 69.57283 2074.71582 76.782967 1767.96936 87.595901 2015.225952 92.550987 3634.377441 93.274651 2129.674561 100.33754 2047.833252 101.29541 2075.634521 117.794327 2270.869873 120.807877 2252.927002 150.052155 2758.275391 166.047714 6576.193848 167.031616 5984.898438 167.079285 13770.446289 168.063034 32400.417969 184.057617 6723.231445 185.089584 57011.648438 188.091858 5254.400391 222.109787 4932.60791 248.088364 3616.566895 250.104523 3566.624268 266.100922 11238.774414 275.10141 6091.321777 293.110077 26989.484375 294.09433 35029.902344 310.219421 2293.1604 311.084229 5556.275391 311.121063 195158.0 312.104614 35823.851562 329.026184 2594.743896 329.131561 463504.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354876 PEPMASS=307.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O7/c13-6-7(15)4-5-9(12(20)21)14-8(11(18)19)2-1-3-10(16)17/h7-9,14-15H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7?,8?,9-/m0/s1 INCHIAUX=ZZCGCMCXQSYWAX-HACHORDNSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1809 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354876 SCANS=11849 53.238121 1885.805298 53.481331 1677.828247 56.050289 9401.981445 74.024223 2858.582031 82.061096 2574.77124 82.065811 45016.28125 84.08139 30074.333984 92.552933 4361.067871 98.060349 7132.178223 100.069687 4176.735352 100.076187 136663.90625 100.081703 1674.025879 100.08316 2429.043213 116.070793 4214.811035 117.915352 2001.866211 120.966309 13140.435547 122.970444 15000.979492 128.060699 3147.293701 128.07074 170470.375 128.08046 5456.257812 130.086212 4830.568359 133.101028 3294.148926 136.112274 2510.99292 138.09111 3196.578613 144.065491 10245.729492 145.096756 2626.921143 146.081131 42199.277344 154.050095 4759.160156 162.076111 25491.394531 164.008286 23709.529297 166.012466 25987.537109 172.060074 5960.651367 179.117432 5384.213379 180.102081 9033.353516 181.133484 3033.737061 182.081772 2972.28125 182.117676 7055.40332 184.097992 2747.836182 197.127808 3594.808838 198.111923 16300.239258 199.144089 3484.563721 200.091995 6755.093262 200.127686 4623.200684 208.096069 4133.453613 210.076843 5307.977051 214.107956 2745.732422 225.12352 33579.644531 226.085602 4040.744873 226.107269 58624.886719 228.123047 6482.185059 243.13356 54601.8125 244.118073 34683.820312 253.11792 9647.337891 254.102356 16226.477539 259.192719 2953.334473 261.144257 57230.996094 271.128693 63382.597656 272.11264 58914.125 289.139099 62504.804688 290.123962 6871.463867 307.149658 199249.640625 307.178253 3383.371826 END IONS BEGIN IONS TITLE=CCMSLIB00016354877 PEPMASS=307.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O7/c13-6-7(15)4-5-9(12(20)21)14-8(11(18)19)2-1-3-10(16)17/h7-9,14-15H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7?,8?,9-/m0/s1 INCHIAUX=ZZCGCMCXQSYWAX-HACHORDNSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354877 SCANS=11850 55.055191 4491.341797 56.050499 3449.687256 74.02433 7996.764648 78.780647 2355.294434 82.060997 4843.187012 82.065804 81363.875 84.081421 33168.53125 85.603081 2322.213379 87.969704 2161.151123 90.977272 12791.248047 92.548393 5011.165039 92.554283 6590.34668 94.4683 2333.73584 98.060257 7843.296387 98.303436 1980.125732 100.076134 70353.617188 100.098846 2524.810303 107.717033 2301.805908 116.070839 6510.841797 128.070724 337733.1875 130.086212 7066.565918 138.091019 5198.053223 144.065735 14251.173828 145.09761 2407.024414 145.260117 2870.526367 146.071213 1724.657471 146.081146 54926.589844 146.16507 5855.211914 154.050018 2316.875732 162.076431 16453.398438 162.089355 3922.461914 174.07579 2740.60083 179.117752 8080.638672 180.101395 6888.57373 182.080429 3327.035889 182.118057 4871.647949 197.128815 2958.570068 198.112686 21771.943359 199.143188 3654.439453 200.091782 3955.53418 200.12793 6276.433105 225.123352 65636.242188 226.107132 37444.925781 228.122635 5703.108887 239.040329 7531.499512 243.133804 68960.648438 244.117569 40165.871094 253.117981 6574.529785 254.102234 7302.638184 261.144318 95751.8125 266.060455 2350.084717 271.128693 126874.265625 272.112427 27129.273438 289.13916 66813.046875 307.149719 285969.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016354878 PEPMASS=329.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_2-Oxoadipicacid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N2O7/c13-6-7(15)4-5-9(12(20)21)14-8(11(18)19)2-1-3-10(16)17/h7-9,14-15H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7?,8?,9-/m0/s1 INCHIAUX=ZZCGCMCXQSYWAX-HACHORDNSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354878 SCANS=11851 51.951191 1873.86377 65.292473 1712.724854 66.413513 2017.494263 69.57283 2074.71582 76.782967 1767.96936 87.595901 2015.225952 92.550987 3634.377441 93.274651 2129.674561 100.33754 2047.833252 101.29541 2075.634521 117.794327 2270.869873 120.807877 2252.927002 150.052155 2758.275391 166.047714 6576.193848 167.031616 5984.898438 167.079285 13770.446289 168.063034 32400.417969 184.057617 6723.231445 185.089584 57011.648438 188.091858 5254.400391 222.109787 4932.60791 248.088364 3616.566895 250.104523 3566.624268 266.100922 11238.774414 275.10141 6091.321777 293.110077 26989.484375 294.09433 35029.902344 310.219421 2293.1604 311.084229 5556.275391 311.121063 195158.0 312.104614 35823.851562 329.026184 2594.743896 329.131561 463504.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354879 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-10(16)14-8-3-2-4-9-15-11(13(19)20)6-5-7-12(17)18/h11,15H,2-9H2,1H3,(H,14,16)(H,17,18)(H,19,20) INCHIAUX=VQHRPGYGUDQENW-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354879 SCANS=11852 53.391628 1601.875244 53.605621 2264.921143 53.990131 1924.7323 71.98262 3807.748047 72.045097 2624.365967 75.826431 2000.080444 81.89901 2061.063965 84.07785 1906.159668 84.081467 18849.494141 85.018898 7619.049316 86.097092 12567.921875 90.922432 2238.778809 90.977203 139720.671875 90.982063 1887.451538 92.552963 7896.698242 98.060516 4720.872559 107.815063 2141.401367 110.060257 13674.739258 124.112152 4497.599121 126.091263 2991.165039 128.070496 10502.943359 128.106949 31456.703125 144.065536 9548.939453 149.089615 2115.82959 156.065353 15656.385742 158.964035 98762.679688 165.138458 7574.423828 166.122696 63981.21875 174.062714 2295.309814 183.1492 112146.914062 184.133087 29678.779297 207.957291 6876.610352 212.128067 73118.398438 212.148239 2667.851807 220.992874 3277.624512 221.039169 7067.787109 223.204803 2224.316895 225.15976 62248.890625 226.951477 19894.914062 229.154617 52139.316406 230.138077 3546.561768 243.170135 494828.375 271.16452 20574.525391 289.175446 426310.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016354880 PEPMASS=311.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O5/c1-10(16)14-8-3-2-4-9-15-11(13(19)20)6-5-7-12(17)18/h11,15H,2-9H2,1H3,(H,14,16)(H,17,18)(H,19,20) INCHIAUX=VQHRPGYGUDQENW-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354880 SCANS=11853 53.743912 1961.548828 55.154961 1734.703369 58.069328 1828.636475 60.53772 1756.372681 63.661369 1742.5979 74.603302 2063.371826 88.55146 1982.731934 92.551163 14627.880859 112.797302 2078.466553 116.545738 2047.617554 146.09053 2140.177734 148.077896 2080.494873 167.030807 9051.130859 167.115402 210523.8125 189.01329 9989.744141 193.130676 10801.273438 207.023926 37388.855469 209.024765 5848.380371 229.005661 21423.402344 249.060745 3885.715332 249.156708 7858.691406 265.152008 39138.203125 293.14679 358004.15625 311.120361 4583.244629 311.15741 170133.4375 311.254517 3024.245117 314.949341 2729.427734 333.38739 2125.755371 END IONS BEGIN IONS TITLE=CCMSLIB00016354881 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(13)20-5-8(11(18)19)12-7(10(16)17)3-2-4-9(14)15/h7-8,12H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=RWBMOGALTWMMDB-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354881 SCANS=11854 55.01902 22602.824219 55.775921 13861.118164 71.049667 19137.527344 78.245872 16823.951172 80.05043 20732.154297 84.081177 29631.533203 88.039749 58507.433594 92.550056 74771.953125 94.065788 20797.722656 98.06041 88241.96875 99.04435 74572.914062 112.075867 104368.335938 116.070633 53787.839844 118.561546 17720.617188 119.384842 19478.136719 122.059853 52344.480469 124.075783 25237.005859 126.055267 82983.59375 131.034042 352657.8125 140.070526 1546811.625 140.078873 28622.355469 142.085754 24203.408203 144.065689 26480.107422 145.048981 23128.59375 150.054977 268878.125 158.081223 235012.375 162.075912 22300.210938 168.065353 1226135.25 182.082001 19486.537109 186.075958 3005773.75 196.060349 399739.53125 200.091553 73667.59375 204.086563 1169978.75 214.070786 2985353.75 214.61644 19445.345703 228.0867 65507.320312 232.08136 955041.5625 232.104858 40716.445312 246.096954 2009372.375 246.123947 30055.580078 250.091965 578193.0 274.093109 24739.619141 292.068085 30980.40625 292.102234 1230760.75 292.135895 31008.226562 292.237305 18028.091797 END IONS BEGIN IONS TITLE=CCMSLIB00016354882 PEPMASS=292.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(CCCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-6(13)20-5-8(11(18)19)12-7(10(16)17)3-2-4-9(14)15/h7-8,12H,2-5H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7?,8-/m0/s1 INCHIAUX=RWBMOGALTWMMDB-MQWKRIRWSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2951 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354882 SCANS=11855 51.471779 1761.952026 55.01926 1893.100342 55.685902 1899.944092 71.049606 1975.158936 80.049919 2510.226318 84.081123 2925.146729 88.039848 8664.955078 94.065773 3490.748535 98.060631 12359.571289 99.044281 9922.092773 99.050194 2369.430664 112.075684 17191.808594 116.07074 7764.262207 122.05986 6802.303711 126.055077 12659.133789 131.034058 42117.078125 139.966156 2048.91626 140.070541 189943.265625 140.078888 3866.044678 143.65007 2263.376221 150.054901 26143.248047 158.081161 24142.558594 162.484772 2247.238281 168.06546 132494.25 182.081299 2914.730713 186.076035 368202.9375 196.060501 53687.253906 200.092941 11660.561523 204.06665 3057.48584 204.086639 129908.492188 204.106247 4858.0625 214.070862 374609.625 228.086121 6925.265137 232.08136 106228.882812 232.105011 3803.099121 246.097061 219579.375 246.123413 2912.174805 250.091965 68384.632812 289.684875 2595.360107 292.102386 152178.921875 292.135864 6036.845215 END IONS BEGIN IONS TITLE=CCMSLIB00016354883 PEPMASS=282.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c16-12(10-5-2-1-3-6-10)9-15-11(14(19)20)7-4-8-13(17)18/h1-3,5-6,11-12,15-16H,4,7-9H2,(H,17,18)(H,19,20) INCHIAUX=DVBQKTIFDXMFKX-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354883 SCANS=11856 50.742439 1645.370728 55.054939 1611.719116 56.050282 3064.416992 56.96244 1781.68335 59.79686 1454.113647 79.275124 1800.592041 86.015091 3233.147217 91.055031 4118.693359 92.548302 4339.856445 92.55365 6258.58252 98.060547 52012.402344 99.044258 3857.249756 105.07019 7001.713379 114.055267 10946.754883 116.070877 29922.734375 119.065117 3753.733398 119.073067 26351.021484 120.081032 10694.629883 121.064987 3620.126465 129.069748 5077.281738 138.508041 1808.78479 142.329788 1864.647583 144.065765 2405.031006 144.080185 2057.359375 145.064667 25200.279297 155.085602 8004.858887 156.080917 3792.415771 157.064682 3497.563965 158.096207 14327.321289 172.112106 23989.880859 182.096405 4374.304688 183.080688 5350.737305 200.106888 87088.109375 200.121902 1361.5448 200.569122 2667.612061 218.09552 4293.722168 218.117462 136014.15625 219.741089 2193.060059 228.102066 4130.82666 246.085831 5081.794922 246.112198 155747.484375 264.093781 5571.522461 264.122833 282928.1875 282.133087 34959.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016354884 PEPMASS=304.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO5/c16-12(10-5-2-1-3-6-10)9-15-11(14(19)20)7-4-8-13(17)18/h1-3,5-6,11-12,15-16H,4,7-9H2,(H,17,18)(H,19,20) INCHIAUX=DVBQKTIFDXMFKX-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354884 SCANS=11857 54.162151 1784.894531 56.964489 2152.453613 60.65152 1789.7229 79.756027 1867.514404 107.734421 2103.327393 155.117172 2304.745117 160.073059 6050.432129 167.030807 3325.322021 201.474335 2936.497314 224.10463 16959.914062 242.115067 11499.335938 258.109314 5583.93457 267.183624 1924.645996 268.093933 21296.949219 272.463684 2318.408203 286.104675 76480.445312 286.131012 1562.063232 304.115143 451280.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354885 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO8P/c10-7(11)3-1-2-6(8(12)13)9-4-5-17-18(14,15)16/h6,9H,1-5H2,(H,10,11)(H,12,13)(H2,14,15,16) INCHIAUX=NCJHGDUGJOAWMO-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2831 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354885 SCANS=11858 50.771118 1889.515259 67.736252 2399.692871 71.42025 1906.337158 72.110909 1869.599487 77.841141 2065.712646 89.813538 1840.655273 90.919083 1853.50769 92.550743 3240.14624 96.081192 8959.291992 98.060493 14819.78125 104.449608 1934.452637 109.077011 2546.279297 114.055107 2487.550537 124.075768 14337.31543 126.055153 9227.594727 141.005585 1929.765015 142.086151 40589.359375 146.117676 2823.571289 160.096649 4539.725586 170.081039 59926.425781 170.095856 3533.21875 188.091644 157882.546875 188.127686 4269.375977 240.063187 11335.948242 251.199127 3177.780273 285.798706 2290.098145 286.068024 26474.910156 286.097321 1854.484863 END IONS BEGIN IONS TITLE=CCMSLIB00016354886 PEPMASS=308.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_2-Oxoadipicacid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H16NO8P/c10-7(11)3-1-2-6(8(12)13)9-4-5-17-18(14,15)16/h6,9H,1-5H2,(H,10,11)(H,12,13)(H2,14,15,16) INCHIAUX=NCJHGDUGJOAWMO-UHFFFAOYSA-N PUBMED=2-Oxoadipicacid_Amine_Batch3_P7_C1.mzML:scan:2768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354886 SCANS=11859 70.336647 1797.211548 92.55246 10633.572266 93.841103 2066.007324 100.076027 2706.281494 120.966187 23721.724609 138.052521 2458.951904 164.007858 4281.816895 168.767776 2200.72998 170.08078 6157.546875 178.84726 2226.158691 182.078735 6251.327637 188.092133 6463.698242 192.063126 44926.953125 210.073517 143125.96875 210.088669 2484.285156 223.968796 2052.410156 228.083054 4227.199219 262.045288 5708.021973 262.116455 4112.580078 290.038666 9603.950195 308.050049 70392.710938 308.150879 2862.043213 END IONS BEGIN IONS TITLE=CCMSLIB00016354887 PEPMASS=265.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NCCS INCHI=InChI=1S/C13H16N2O2S/c16-13(17)12(14-5-6-18)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,12,14-15,18H,5-7H2,(H,16,17) INCHIAUX=GDIZCNNHACKPBT-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354887 SCANS=11860 51.293701 1987.717163 61.011181 4205.780273 74.024078 4926.02002 76.075996 7563.123535 81.888344 2194.564941 84.044891 21415.240234 88.022041 21534.277344 92.551628 4541.191895 105.000481 3388.188477 115.054398 2705.025635 116.070427 6214.385742 117.069733 2586.178955 118.065132 19607.011719 122.027031 27216.421875 125.378937 2447.354004 130.065048 4234.794922 132.080673 269595.59375 134.006805 6490.174316 134.026764 28702.978516 142.030838 3832.174805 142.065262 7010.987793 143.072998 5350.158203 144.05011 3313.971436 144.06633 38962.042969 144.080612 1207030.375 144.104218 9224.491211 146.059845 218288.09375 146.076797 3764.454834 159.091385 7971.286133 170.060043 14006.0625 188.037598 9457.90332 188.04155 10879.865234 188.056625 8562.430664 188.070358 630178.5625 188.105576 4000.11792 200.852234 2841.061279 205.096771 14265.500977 219.095474 4887.255859 246.837845 3443.462402 248.058319 6425.229004 265.10144 100647.304688 265.173035 7517.94873 END IONS BEGIN IONS TITLE=CCMSLIB00016354888 PEPMASS=262.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H19N3O2/c15-6-3-7-16-13(14(18)19)8-10-9-17-12-5-2-1-4-11(10)12/h1-2,4-5,9,13,16-17H,3,6-8,15H2,(H,18,19) INCHIAUX=NETOFSWWSOVXPD-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354888 SCANS=11861 53.18845 11244.31543 58.066002 26213.726562 73.076332 14418.916992 75.092323 18341.669922 85.076576 96919.609375 89.107788 25930.439453 90.091911 70131.585938 92.554352 31436.369141 99.085617 29162.179688 99.092072 567497.0 99.097237 10933.912109 100.607712 13734.895508 113.063019 13712.009766 113.071182 668593.375 114.09153 20653.228516 115.094818 35179.636719 118.065231 119160.765625 130.057541 16215.897461 130.065094 768081.3125 131.081451 231311.046875 131.118195 36646.882812 132.080734 2341298.75 132.121063 24310.732422 142.065033 39910.0625 144.080719 216366.375 146.050842 12576.638672 146.059891 828233.125 157.075897 327540.34375 159.091537 561022.8125 160.075058 25286.244141 164.946594 14270.700195 169.170197 14787.393555 170.059921 56039.992188 170.17305 46973.535156 173.128159 89517.015625 174.103134 19016.759766 174.132065 143496.046875 185.070801 42731.113281 188.070404 2375448.0 203.081238 158943.078125 216.148727 136314.484375 216.178406 44316.972656 220.107819 68376.0 229.164917 15911.020508 245.128922 21646.246094 262.109161 29225.523438 262.154633 1790851.375 END IONS BEGIN IONS TITLE=CCMSLIB00016354889 PEPMASS=438.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C19H23N3O7S/c23-16(22-15(9-30)19(28)29)6-5-13(17(24)25)21-14(18(26)27)7-10-8-20-12-4-2-1-3-11(10)12/h1-4,8,13-15,20-21,30H,5-7,9H2,(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t13-,14?,15-/m0/s1 INCHIAUX=KEQWHTZLPRONBD-LWEDLAQUSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:2752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354889 SCANS=11862 58.110001 2352.936523 66.430931 2592.171631 90.383926 2120.642822 92.553688 3832.915283 122.026863 7821.008301 122.427452 2978.845947 130.049728 3903.856201 130.065063 8419.433594 132.080856 4917.228516 142.031754 3618.641357 142.04953 4273.192383 144.080322 3487.345459 146.05986 24568.984375 157.214355 2824.540527 158.084152 4129.673828 170.096985 2641.435547 180.080597 2758.12207 181.565247 2779.946777 186.039505 5195.179199 188.03717 5903.560059 188.070282 65992.640625 198.09201 3721.957031 225.101776 5237.70166 234.042389 17449.423828 251.070206 8818.806641 271.106873 37206.621094 299.101624 3634.889404 319.108398 2858.769043 392.126434 16473.773438 438.132202 21374.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016354890 PEPMASS=220.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H13N3O2/c12-14-10(11(15)16)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13-14H,5,12H2,(H,15,16) INCHIAUX=YJLGBPOTRWZBFH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354890 SCANS=11863 55.617001 6584.239746 57.045551 90905.171875 68.286888 9011.571289 71.024689 131374.296875 82.686256 7698.391602 89.035057 116480.585938 92.549049 10825.837891 92.55378 13584.378906 106.065331 17796.083984 113.857162 8792.80957 115.054192 18548.748047 117.05748 21199.552734 118.065269 673247.1875 130.065094 763891.0 132.080734 2743089.0 142.064987 62677.433594 143.073059 28604.896484 144.044525 17753.837891 144.080673 338804.4375 145.076492 11412.966797 146.059875 1803311.5 157.075851 564864.3125 159.091507 741172.625 160.075134 53472.75 170.059784 129642.335938 174.102356 901374.0625 181.13028 21457.117188 185.07106 157352.46875 188.035217 32620.404297 188.070374 4478448.0 188.105469 33566.167969 203.081207 180780.078125 203.582626 9082.871094 220.107773 276514.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016354891 PEPMASS=220.109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C11H13N3O2/c12-14-10(11(15)16)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13-14H,5,12H2,(H,15,16) INCHIAUX=YJLGBPOTRWZBFH-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354891 SCANS=11864 57.045528 5344.11377 61.00869 2385.525146 61.01141 18919.396484 71.024643 5871.03418 72.336723 1971.039307 78.037827 259649.546875 78.041618 4471.144043 89.035004 4429.68457 90.531067 2140.9021 90.536583 2373.191895 91.054893 6270.345215 92.551132 3765.056396 104.071068 2110.812256 114.849159 2211.09375 118.065247 34128.734375 130.065109 40618.550781 132.08075 138110.421875 143.079971 15259.733398 144.080658 22623.775391 145.031967 4175.80957 146.059921 87619.101562 146.071564 4545.179688 157.075851 27097.976562 158.05983 2950.620605 159.09166 38809.042969 160.075409 5873.646484 170.060074 7150.18457 174.054749 246298.359375 174.089355 4732.499512 174.102692 41159.339844 174.126724 3552.220947 185.071091 8174.438477 188.070343 233606.296875 188.087845 4071.669189 190.049454 7854.883301 193.160828 2596.826416 202.049606 267609.9375 202.069107 6044.953125 203.081573 12478.9375 220.060684 35098.136719 220.097122 23433.347656 220.132309 4519.197266 220.166519 2739.390137 240.3685 2155.91333 240.747803 2342.26123 END IONS BEGIN IONS TITLE=CCMSLIB00016354892 PEPMASS=313.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H20N4O2/c1-21(7-6-13-10-18-11-20-13)16(17(22)23)8-12-9-19-15-5-3-2-4-14(12)15/h2-5,9-11,16,19H,6-8H2,1H3,(H,18,20)(H,22,23) INCHIAUX=UDXXMYLQCKYXDB-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354892 SCANS=11865 52.688568 8526.8125 76.747772 10060.583984 92.548637 26003.546875 92.554672 23341.771484 94.205513 9720.973633 95.060829 12393.136719 96.00869 9625.628906 96.068893 21854.425781 97.076462 302034.46875 109.065102 16154.267578 109.068764 25583.941406 109.076271 851313.25 116.468201 11016.150391 118.065102 26184.095703 123.079239 26656.048828 124.086983 36573.628906 125.095131 15795.145508 126.1026 914341.875 132.08075 34700.027344 136.086746 95574.242188 138.102432 1618860.875 142.064636 21466.464844 144.080643 292436.34375 144.091202 22358.228516 145.933228 11280.314453 146.059906 239315.640625 153.06601 31262.648438 158.08371 38643.054688 170.059784 28813.765625 170.091904 37833.078125 171.091339 41629.046875 182.092209 722158.125 182.108719 23921.326172 188.052948 16620.28125 188.070419 459040.90625 224.118103 14640.521484 238.133774 66238.164062 250.044128 81736.976562 250.133209 22935.685547 267.160004 2228545.0 269.174713 54396.914062 269.955688 13736.75293 313.165314 2405951.25 END IONS BEGIN IONS TITLE=CCMSLIB00016354893 PEPMASS=335.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C17H20N4O2/c1-21(7-6-13-10-18-11-20-13)16(17(22)23)8-12-9-19-15-5-3-2-4-14(12)15/h2-5,9-11,16,19H,6-8H2,1H3,(H,18,20)(H,22,23) INCHIAUX=UDXXMYLQCKYXDB-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354893 SCANS=11866 67.938652 3471.044434 71.982567 5159.451172 83.913933 3472.973877 85.018799 8314.970703 86.015228 6916.38623 92.552383 13969.732422 120.084396 2877.851318 126.102592 8782.367188 130.065079 3047.818115 131.057922 56722.882812 132.065903 14864.430664 133.037018 2926.178467 136.317505 3031.268555 148.08432 485760.34375 160.084213 11605.472656 178.078812 7613.100098 178.094818 294506.25 178.110794 7729.029785 182.057404 60406.160156 195.08931 4149.18457 204.074097 132449.4375 210.0522 48687.691406 225.746613 3286.507324 238.687378 3249.846924 239.079468 10930.170898 267.160065 3129.178223 289.141418 17837.796875 291.158264 12353.55957 296.017059 3276.093262 317.137909 8988.714844 318.598877 3530.975098 335.147156 889770.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354894 PEPMASS=357.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C18H20N4O4/c1-22-10-19-9-12(22)7-16(18(25)26)21-15(17(23)24)6-11-8-20-14-5-3-2-4-13(11)14/h2-5,8-10,15-16,20-21H,6-7H2,1H3,(H,23,24)(H,25,26)/t15?,16-/m0/s1 INCHIAUX=VZVNYKKRZUYASU-LYKKTTPLSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:2345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354894 SCANS=11867 62.09906 1938.136108 65.821922 1878.943481 73.985893 1936.237549 73.990067 2121.218262 81.003197 1993.50293 90.97718 4089.890381 96.068672 33209.136719 97.076439 46949.335938 106.429916 2676.822998 109.076363 33437.921875 110.071373 9771.654297 124.086983 163320.765625 124.094498 2556.588623 125.071136 10966.986328 125.094727 23412.697266 126.102631 17260.136719 130.065002 5984.053223 136.086365 3587.86377 138.102386 4283.172852 144.080612 13297.750977 145.075958 5298.105957 146.059708 10752.621094 152.118729 2356.748291 153.065475 17599.847656 154.074402 3531.805664 155.081512 2786.587891 169.084641 4191.54541 170.092117 32077.609375 180.076401 5413.490723 182.091614 5237.265137 188.070435 18708.681641 201.950226 2367.166016 220.934326 5071.452148 236.468704 2570.72876 239.924408 2535.732178 267.160095 10362.348633 311.081055 4141.508301 313.164948 17947.763672 357.15509 297702.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016354895 PEPMASS=279.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O2S/c1-19-7-6-15-13(14(17)18)8-10-9-16-12-5-3-2-4-11(10)12/h2-5,9,13,15-16H,6-8H2,1H3,(H,17,18) INCHIAUX=MQAROSKLTVTQOQ-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354895 SCANS=11868 51.397362 7904.617676 54.288448 7989.311035 62.770672 8759.928711 72.432449 9656.916992 72.83667 9585.464844 75.026993 4305001.0 75.03569 26968.347656 85.835983 8986.982422 89.597603 10360.615234 92.550049 16028.572266 92.55513 15223.254883 96.097321 10334.764648 102.037521 16325.720703 118.065292 55995.996094 132.08075 750848.9375 143.072662 12616.566406 144.069031 21899.427734 144.080688 754544.0 144.092606 17348.023438 146.050858 10503.077148 146.059875 612664.625 148.042618 145784.84375 158.059738 14069.366211 158.08139 14690.393555 160.075165 17605.410156 168.080963 13473.990234 170.059891 39270.78125 174.05481 13993.030273 188.070419 1563331.75 198.599243 10767.861328 206.080978 43477.253906 215.086243 15343.480469 233.109573 34650.039062 262.090515 49587.207031 279.115997 529308.5 279.141663 9485.290039 279.181793 16634.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016354896 PEPMASS=276.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-7-3-4-8-17-14(15(19)20)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,17-18H,3-4,7-9,16H2,(H,19,20) INCHIAUX=IZRLWRCPEBLCEK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354896 SCANS=11869 56.477531 78061.53125 57.045341 86113.195312 64.498077 69090.140625 72.081306 213177.640625 72.680542 74465.710938 74.097214 110047.03125 75.324463 66734.898438 83.103668 75870.289062 87.092087 116084.75 89.107979 340060.1875 92.54911 120096.851562 92.554131 178597.09375 99.09198 819764.6875 113.099564 148806.28125 113.107536 3915294.0 118.065407 703609.5625 127.076714 148723.421875 127.086594 4891781.5 127.096336 123594.90625 130.057587 78412.40625 130.065079 5386681.0 130.103607 83914.289062 132.080719 14829396.0 142.065002 227949.921875 144.080597 893589.9375 145.097061 1600276.625 146.050674 67418.703125 146.059875 4291121.0 151.935928 91347.546875 157.075851 1986602.625 159.091537 2840535.0 160.075256 90344.757812 169.421783 89503.515625 170.059555 292239.4375 174.102478 474343.21875 185.070587 317505.1875 188.070374 14419523.0 201.259888 113683.804688 203.081223 1218043.125 205.41069 93873.414062 220.108063 863918.6875 230.165054 594110.3125 259.143036 97466.15625 276.170258 13860298.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354897 PEPMASS=276.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-7-3-4-8-17-14(15(19)20)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,17-18H,3-4,7-9,16H2,(H,19,20) INCHIAUX=IZRLWRCPEBLCEK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:874 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354897 SCANS=11870 56.84296 8517.201172 57.045502 24661.808594 57.07058 7445.088867 62.900421 7705.39502 63.233841 8143.899414 65.809212 8536.691406 67.329231 8013.831543 72.081444 33793.609375 74.097092 13049.454102 87.092194 17322.955078 89.034897 17218.0625 89.107803 48805.757812 90.477341 8487.342773 92.547859 16797.1875 92.554176 31230.699219 99.092087 143835.84375 101.187439 10411.792969 101.433998 8595.367188 109.78907 7827.90332 113.099487 23654.0 113.107529 606325.5625 115.054558 14612.770508 117.057838 20397.884766 118.065132 120911.648438 127.086578 937540.1875 130.065063 908854.0 132.080704 2565917.5 142.065094 43655.933594 144.080627 173968.15625 145.097015 275175.03125 146.05986 794187.9375 157.066055 7020.668457 157.075851 351512.125 159.091476 521124.4375 160.07579 27299.878906 170.059555 41923.070312 172.075638 13423.379883 174.102249 75547.164062 185.070419 52747.464844 188.070374 2379106.25 190.086548 9940.748047 198.082382 9314.358398 203.081085 179809.46875 220.107224 109011.328125 230.164703 124575.390625 234.337967 11143.147461 259.143829 18260.5625 276.170227 2000556.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354898 PEPMASS=276.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Indole-3-pyruvic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H21N3O2/c16-7-3-4-8-17-14(15(19)20)9-11-10-18-13-6-2-1-5-12(11)13/h1-2,5-6,10,14,17-18H,3-4,7-9,16H2,(H,19,20) INCHIAUX=IZRLWRCPEBLCEK-UHFFFAOYSA-N PUBMED=Indole-3-pyruvicacid_Amine_batch5_P5_E9.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354898 SCANS=11871 59.257771 66900.351562 60.740189 77648.335938 72.081383 158056.53125 82.4459 71004.296875 89.03511 92069.625 89.107872 245542.8125 92.548019 159457.71875 92.554268 361073.28125 97.440193 73700.601562 99.091888 692616.0625 104.107437 151074.09375 113.107513 2916867.25 118.065369 575149.625 127.086639 3679615.0 130.057541 72080.867188 130.065048 4110875.75 130.079498 99767.992188 132.080704 11609350.0 142.064392 168228.234375 142.414749 71424.65625 144.080643 935275.625 145.097046 1368967.125 146.059891 3458348.5 146.096405 411499.71875 157.075806 1497765.5 159.091583 2383900.5 159.265442 83183.5 170.059937 230798.078125 174.1026 302641.46875 185.071075 153520.453125 188.070374 10696028.0 203.081116 883076.0 207.322601 80090.6875 220.107544 585464.5 230.16452 614660.125 276.170258 10318092.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354899 PEPMASS=230.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCCc1ccccc1 INCHI=InChI=1S/C10H16NO3P/c12-15(13,14)9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,12,13,14) INCHIAUX=PGGNMQUGHUFRFY-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354899 SCANS=11872 50.01194 7171.803711 57.52269 19834.357422 61.69389 9508.241211 71.015839 8591.498047 77.039452 9682.540039 79.054863 30930.851562 80.165459 9708.452148 80.974442 10719.888672 85.277718 9177.640625 90.226646 10734.118164 92.549767 19401.304688 92.554497 10226.708984 97.005333 200302.78125 97.011459 12065.930664 103.054848 16321.704102 105.051498 17170.652344 105.055634 29737.0 105.070183 5129899.0 105.081497 22395.115234 105.0849 34418.714844 108.021347 19181.314453 109.005417 77404.976562 114.108757 11207.858398 117.070068 24504.664062 126.031464 771445.25 134.096329 629266.1875 134.106735 24409.597656 138.03125 309740.3125 146.095856 14292.197266 148.111908 25225.349609 183.733627 11750.951172 184.051529 12106.098633 194.072632 15303.071289 212.083405 70072.726562 230.04631 59474.085938 230.093735 9012834.0 230.132309 31287.074219 230.141617 63171.722656 230.166275 42972.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016354900 PEPMASS=252.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCCc1ccccc1 INCHI=InChI=1S/C10H16NO3P/c12-15(13,14)9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,12,13,14) INCHIAUX=PGGNMQUGHUFRFY-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1496 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354900 SCANS=11873 63.017891 11622.136719 66.290688 6577.517578 69.690178 6872.999023 70.841957 7043.640625 92.55294 27816.339844 105.070213 186474.875 112.053009 7632.013184 113.6278 7575.762207 114.102493 28878.025391 115.106163 19844.392578 130.085236 8030.346191 130.986755 96060.046875 144.077866 14506.079102 148.03418 96279.273438 174.127518 15061.860352 175.130936 50693.328125 193.141205 27466.625 206.033768 364243.28125 224.022934 18398.466797 224.044312 321095.84375 224.066437 16916.341797 234.065048 1499415.875 234.146545 12609.452148 252.020737 40581.59375 252.075592 6666740.5 252.09729 189856.234375 252.159103 169304.53125 252.189575 75009.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016354901 PEPMASS=256.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C16H17NO2/c18-16(19)15(14-9-5-2-6-10-14)17-12-11-13-7-3-1-4-8-13/h1-10,15,17H,11-12H2,(H,18,19) INCHIAUX=URNARNBWZBUIOZ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354901 SCANS=11874 56.334991 106454.546875 57.50956 111763.773438 75.2416 140986.4375 76.041527 127341.351562 79.05481 1036523.625 84.709267 160990.484375 91.054787 1189459.0 92.550812 956065.1875 95.04937 286637.9375 105.07019 28930276.0 106.065376 283311.0 106.260902 139106.828125 107.049454 3513573.0 120.080887 518458.46875 122.096519 4209961.5 123.04454 244358.3125 129.070374 178516.21875 132.404114 163889.3125 134.096497 156908.328125 135.033051 216607.109375 135.04393 15258364.0 161.059601 417255.71875 164.069992 337895.125 173.127686 136855.078125 193.100983 2117376.0 210.127441 16691702.0 221.09494 162564.453125 239.106613 1198976.125 249.375061 153235.953125 256.132751 26315520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354902 PEPMASS=331.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCCc1ccccc1 INCHI=InChI=1S/C17H18N2O5/c20-16-7-6-13(11-15(16)19(23)24)10-14(17(21)22)18-9-8-12-4-2-1-3-5-12/h1-7,11,14,18,20H,8-10H2,(H,21,22)/t14-/m0/s1 INCHIAUX=SHYDSAZLTPTVRI-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354902 SCANS=11875 50.309719 24351.923828 55.180462 25997.363281 77.039467 91626.046875 79.054993 221015.734375 82.804337 101069.945312 84.226334 31524.830078 91.054893 48781.71875 92.550911 137506.296875 95.049568 66354.507812 101.027077 31359.792969 103.054604 218483.984375 105.055496 180657.921875 105.07019 26745180.0 105.081703 133622.90625 105.084846 178541.421875 105.089157 70462.359375 106.073479 7321315.0 117.069794 30281.041016 122.096336 30368.414062 124.086906 335127.46875 125.090584 95693.515625 131.085785 197989.421875 132.088913 137396.390625 134.09639 486455.8125 135.099808 238587.46875 146.09668 34931.808594 165.950134 32777.070312 168.02951 102874.4375 181.059967 87992.335938 182.10405 40939.40625 193.062042 41739.449219 209.132355 48858.605469 210.038315 47914.75 210.135391 103025.609375 224.143265 39893.457031 225.147034 77497.835938 226.159195 104826.289062 227.161987 199336.453125 238.158524 536022.125 239.065109 74027.632812 239.161926 1218459.125 249.145874 124634.28125 285.122833 2328686.25 331.048706 55458.828125 331.096619 100596.039062 331.130768 3761408.0 331.224365 44762172.0 331.290009 263454.0 331.306427 337578.71875 331.32962 108567.757812 331.377075 50536.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016354903 PEPMASS=331.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCCc1ccccc1 INCHI=InChI=1S/C17H18N2O5/c20-16-7-6-13(11-15(16)19(23)24)10-14(17(21)22)18-9-8-12-4-2-1-3-5-12/h1-7,11,14,18,20H,8-10H2,(H,21,22)/t14-/m0/s1 INCHIAUX=SHYDSAZLTPTVRI-AWEZNQCLSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354903 SCANS=11876 51.023861 3560.624756 70.25753 2376.995605 77.03936 4561.642578 79.054787 19650.929688 90.643692 2406.7771 92.551727 10924.024414 92.936333 2901.225586 95.049606 6589.11377 95.060692 16906.216797 103.054512 21794.630859 105.051422 6451.428711 105.055428 16396.283203 105.058434 12742.114258 105.070198 2636205.25 105.081619 17233.240234 105.084831 19036.681641 106.066101 4770.789551 106.073502 183503.96875 109.278763 2769.886719 122.096382 11232.256836 124.086967 174439.15625 125.090637 58515.921875 132.07988 3664.179688 134.096222 16163.120117 134.120087 2903.585205 135.099686 8299.042969 146.096481 11095.460938 164.033325 5252.574707 168.028748 20864.910156 174.090317 3168.801758 181.060883 17745.019531 193.060928 7941.591797 210.039658 8139.388672 211.069946 3056.562012 226.160233 3997.424805 227.162735 3213.956055 238.158569 20016.009766 239.065857 15999.704102 239.162033 37335.65625 248.143188 22000.755859 249.146423 64859.59375 285.122864 444170.9375 329.183411 4655.182129 331.128662 917490.375 331.2276 1231985.5 331.2901 8421.00293 331.305908 13487.503906 END IONS BEGIN IONS TITLE=CCMSLIB00016354904 PEPMASS=295.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCc3ccccc3)c2c1 INCHI=InChI=1S/C19H22N2O/c1-22-17-7-8-19-18(13-17)16(14-21-19)10-12-20-11-9-15-5-3-2-4-6-15/h2-8,13-14,20-21H,9-12H2,1H3 INCHIAUX=LNZRYBHWMCSLMI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354904 SCANS=11877 75.520477 78504.164062 92.550308 305109.375 102.053467 98766.492188 105.070198 6406978.5 105.077553 82034.835938 117.070061 389399.125 130.065567 288583.40625 131.072861 400638.34375 134.096359 30147296.0 134.117355 236094.421875 143.07283 552826.75 144.080826 317829.40625 147.067841 208636.546875 147.079788 132843.5625 148.075485 1521211.25 153.83519 82761.210938 159.055649 93938.945312 159.067673 2574182.0 160.076309 109710.953125 162.055634 572641.5625 162.091156 16796298.0 164.1064 87257.21875 174.059677 693618.125 174.091232 110993000.0 174.115768 457397.125 174.122696 675713.25 266.141968 99153.46875 278.144897 358001.96875 290.716705 85518.171875 295.179993 10654437.0 296.431122 92869.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016354905 PEPMASS=295.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCCc3ccccc3)c2c1 INCHI=InChI=1S/C19H22N2O/c1-22-17-7-8-19-18(13-17)16(14-21-19)10-12-20-11-9-15-5-3-2-4-6-15/h2-8,13-14,20-21H,9-12H2,1H3 INCHIAUX=LNZRYBHWMCSLMI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354905 SCANS=11878 77.039497 225761.625 92.551643 347732.71875 103.054764 137578.625 105.07016 17390648.0 115.054298 235793.65625 117.069962 1289261.375 130.065552 530168.375 131.072815 825133.375 133.052536 182901.734375 134.075119 501737.6875 134.079208 317230.03125 134.096313 77146696.0 134.117264 576783.25 134.123306 228119.84375 142.065018 360117.46875 143.072723 1533035.25 144.08078 675107.0 146.058899 251641.890625 146.097 139154.796875 147.067841 540690.75 147.079758 259677.609375 148.075409 4686679.5 148.087448 250707.96875 148.112076 257353.921875 159.067642 6876613.0 159.081039 279728.34375 160.07605 149744.59375 162.09111 44679860.0 174.032608 459334.9375 174.059494 1726128.125 174.091171 278297184.0 174.115509 1431279.875 174.122787 1757169.25 174.140549 353372.1875 174.152374 107753.226562 174.158249 350393.0625 175.200058 147675.578125 295.179962 24695676.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354906 PEPMASS=235.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCCc1ccccc1 INCHI=InChI=1S/C13H22N4/c14-13(15)17-10-5-4-9-16-11-8-12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2,(H4,14,15,17) INCHIAUX=RVUYMAGHQLJNCU-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354906 SCANS=11879 53.019581 29334.304688 55.82716 25006.605469 60.0564 193734.234375 61.390442 26990.289062 72.081467 451622.65625 77.040001 25997.380859 84.081383 252818.421875 92.54908 99885.664062 97.0765 388044.4375 105.063019 64486.875 105.070183 1463474.0 114.102783 8079510.0 120.372276 28345.054688 158.63884 30138.560547 176.111603 110296.96875 176.11882 92187.640625 176.1315 274556.78125 176.143158 15765496.0 176.174866 98386.945312 180.373093 35605.925781 193.170288 37482.050781 206.381805 29811.033203 218.164902 303116.8125 220.972092 33118.207031 235.19136 7779547.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354907 PEPMASS=257.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCCc1ccccc1 INCHI=InChI=1S/C13H22N4/c14-13(15)17-10-5-4-9-16-11-8-12-6-2-1-3-7-12/h1-3,6-7,16H,4-5,8-11H2,(H4,14,15,17) INCHIAUX=RVUYMAGHQLJNCU-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354907 SCANS=11880 60.026669 3064.675293 64.292351 7413.649902 65.011421 2667.25708 70.72686 3187.512207 82.855339 2681.554932 91.054672 22645.925781 92.058029 13891.649414 92.549782 5949.422363 92.554573 3661.9729 94.377922 2800.10376 104.065826 3325.545898 105.070183 92830.0625 106.048958 3282.496094 106.073509 83532.117188 106.080322 2243.897949 107.049217 11192.890625 108.052696 5696.829102 110.525574 3013.983643 114.102829 4347.895508 120.987396 15571.989258 121.065208 3900.036865 122.096291 12942.143555 123.044121 4722.021973 123.099701 13733.992188 126.127121 4680.86377 128.988876 3366.999268 130.073425 4324.476074 135.043976 45087.867188 136.047379 44887.648438 137.05925 6255.262695 144.080307 5203.932617 161.059418 7284.375 162.049393 3394.2854 162.063187 11005.425781 167.020462 3315.819336 182.084747 3516.444092 194.104843 8987.242188 210.127609 10767.391602 211.130829 90991.59375 215.151596 399751.5625 215.439545 3403.984375 222.098373 9738.368164 240.109695 69687.460938 240.146225 31407.337891 257.100433 6861.041504 257.115448 15880.083008 257.13858 223149.75 257.173218 3345832.5 257.230103 25231.431641 257.300446 4764.986816 258.147888 4841.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016354908 PEPMASS=235.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCCc1ccccc1 INCHI=InChI=1S/C13H22N4/c14-9-4-5-10-16-13(15)17-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11,14H2,(H3,15,16,17) INCHIAUX=KCNQRAUMJHYXGQ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354908 SCANS=11881 53.019581 29334.304688 55.82716 25006.605469 60.0564 193734.234375 61.390442 26990.289062 72.081467 451622.65625 77.040001 25997.380859 84.081383 252818.421875 92.54908 99885.664062 97.0765 388044.4375 105.063019 64486.875 105.070183 1463474.0 114.102783 8079510.0 120.372276 28345.054688 158.63884 30138.560547 176.111603 110296.96875 176.11882 92187.640625 176.1315 274556.78125 176.143158 15765496.0 176.174866 98386.945312 180.373093 35605.925781 193.170288 37482.050781 206.381805 29811.033203 218.164902 303116.8125 220.972092 33118.207031 235.19136 7779547.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354909 PEPMASS=257.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCCc1ccccc1 INCHI=InChI=1S/C13H22N4/c14-9-4-5-10-16-13(15)17-11-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11,14H2,(H3,15,16,17) INCHIAUX=KCNQRAUMJHYXGQ-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354909 SCANS=11882 60.026669 3064.675293 64.292351 7413.649902 65.011421 2667.25708 70.72686 3187.512207 82.855339 2681.554932 91.054672 22645.925781 92.058029 13891.649414 92.549782 5949.422363 92.554573 3661.9729 94.377922 2800.10376 104.065826 3325.545898 105.070183 92830.0625 106.048958 3282.496094 106.073509 83532.117188 106.080322 2243.897949 107.049217 11192.890625 108.052696 5696.829102 110.525574 3013.983643 114.102829 4347.895508 120.987396 15571.989258 121.065208 3900.036865 122.096291 12942.143555 123.044121 4722.021973 123.099701 13733.992188 126.127121 4680.86377 128.988876 3366.999268 130.073425 4324.476074 135.043976 45087.867188 136.047379 44887.648438 137.05925 6255.262695 144.080307 5203.932617 161.059418 7284.375 162.049393 3394.2854 162.063187 11005.425781 167.020462 3315.819336 182.084747 3516.444092 194.104843 8987.242188 210.127609 10767.391602 211.130829 90991.59375 215.151596 399751.5625 215.439545 3403.984375 222.098373 9738.368164 240.109695 69687.460938 240.146225 31407.337891 257.100433 6861.041504 257.115448 15880.083008 257.13858 223149.75 257.173218 3345832.5 257.230103 25231.431641 257.300446 4764.986816 258.147888 4841.52002 END IONS BEGIN IONS TITLE=CCMSLIB00016354910 PEPMASS=258.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCCc2ccccc2)cc1O INCHI=InChI=1S/C16H19NO2/c18-15-7-6-14(12-16(15)19)9-11-17-10-8-13-4-2-1-3-5-13/h1-7,12,17-19H,8-11H2 INCHIAUX=WFWYFJIZKFNIGL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354910 SCANS=11883 50.016331 210056.953125 50.226898 194578.296875 64.536003 420183.125 68.741547 232986.6875 79.055069 250478.0 84.854088 235160.796875 91.054703 8228269.5 91.060173 498718.78125 103.054573 316550.03125 105.070198 43000316.0 107.602921 233623.9375 109.065117 1361611.125 115.482567 211638.03125 118.019447 223438.578125 119.040627 462358.6875 119.049301 10921874.0 122.096519 36066960.0 128.481674 240207.40625 134.096329 14560082.0 134.106812 464457.84375 137.037582 1354506.375 137.059616 219256592.0 137.081741 1389049.75 151.170425 284952.0 166.086151 1020449.125 187.941498 242577.3125 187.957138 312339.0 241.122406 407087.71875 258.091522 1214733.625 258.148468 181745568.0 258.204193 1142847.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354911 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCCc1ccccc1 INCHI=InChI=1S/C12H17NO2/c14-12(15)7-4-9-13-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2,(H,14,15) INCHIAUX=JSUKJSGJFFTJOL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354911 SCANS=11884 51.02388 129535.335938 52.03249 364109.59375 52.267281 112873.367188 55.478199 103384.859375 58.674191 97836.640625 64.834831 101838.84375 77.039268 294011.71875 79.055199 423944.53125 86.060577 2218782.0 87.044594 24493110.0 95.049553 216506.03125 98.060432 1309933.0 103.05471 539024.0 105.039017 141470.359375 105.047142 197894.046875 105.055397 778967.9375 105.058418 515660.6875 105.070213 126275840.0 105.081772 815903.125 105.084633 779102.75 105.089104 381595.46875 105.097572 223396.75 113.670631 120472.335938 116.070862 2240440.75 122.096519 11170483.0 122.103149 167854.359375 122.106056 210602.21875 132.584274 136567.828125 146.096497 204633.015625 163.43541 117441.742188 190.122421 22147384.0 195.215805 112391.601562 206.683365 125710.210938 208.079971 394706.34375 208.091461 1000206.6875 208.13298 169851040.0 208.17334 1301835.625 208.184998 417173.03125 208.208893 225007.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016354912 PEPMASS=208.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCCc1ccccc1 INCHI=InChI=1S/C12H17NO2/c14-12(15)7-4-9-13-10-8-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2,(H,14,15) INCHIAUX=JSUKJSGJFFTJOL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:948 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354912 SCANS=11885 52.032539 1653848.625 61.361179 583673.4375 77.03952 981100.5625 79.05484 1990707.875 86.060493 7433514.0 87.044594 91938512.0 92.549004 2710892.25 92.55529 1543441.875 95.049637 1330552.25 98.060417 5466072.0 103.054832 3059705.75 105.038811 1089090.875 105.055702 3283677.0 105.070198 486032480.0 105.081467 2015170.625 105.084938 3243946.75 105.089127 1334520.375 116.070709 7693279.5 122.096519 41206724.0 146.096191 1113638.125 190.1091 1574298.75 190.12236 84283368.0 208.091827 4445230.0 208.101471 2638919.0 208.132935 630589504.0 208.173859 4155319.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354913 PEPMASS=216.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCCc2c[nH]cn2)cc1 INCHI=InChI=1S/C13H17N3/c1-2-4-12(5-3-1)6-8-14-9-7-13-10-15-11-16-13/h1-5,10-11,14H,6-9H2,(H,15,16) INCHIAUX=TVVCLRCNSHNLOG-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354913 SCANS=11886 50.01664 15315.136719 54.03648 59917.289062 80.100937 18061.900391 82.053963 24498.712891 83.060944 5536766.5 88.484009 14575.987305 89.484772 14315.703125 92.550957 57841.125 94.293053 15258.367188 95.060806 1718075.75 105.070168 1946936.5 112.087196 51780.5625 117.069923 54852.730469 122.096474 296326.25 122.717651 15677.381836 124.086967 137271.3125 134.096313 3312022.25 148.516174 16421.439453 172.111603 21464.878906 214.133606 147137.15625 216.105545 149497.8125 216.149231 22695416.0 216.192917 129095.460938 219.450974 16633.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016354914 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-15(17)19-10-5-4-8-13(14(20)21)18-11-9-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2,(H,20,21)(H4,16,17,19)/t13-/m0/s1 INCHIAUX=INPNPZOXPVANNY-ZDUSSCGKSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354914 SCANS=11887 60.056461 717978.6875 69.070732 150086.984375 70.338913 97788.726562 73.297859 179505.453125 78.690498 89023.648438 79.054604 120759.53125 84.081352 10279899.0 84.085411 194778.296875 85.065262 314546.96875 86.097031 1917322.875 92.5522 413275.375 98.097054 699145.625 98.523422 98895.601562 99.092041 1028651.0 102.0914 200765.09375 105.070183 8716183.0 111.091988 671933.375 112.076012 1583766.875 116.624924 117630.367188 122.096443 464671.28125 126.093262 145230.921875 126.102623 3220736.25 127.086609 3282785.5 127.096046 112586.601562 128.11824 5184926.5 130.086349 885862.1875 134.096313 163772.921875 136.086685 271770.28125 144.113037 37841684.0 144.136703 283053.625 149.907227 113564.03125 154.097351 1458256.125 155.081406 162014.640625 172.107864 2025445.5 180.612274 113194.9375 188.128464 166670.578125 188.143143 5345364.0 188.160721 158223.890625 190.158829 10119898.0 205.169342 260363.015625 206.153275 130128.007812 207.185104 200527.515625 215.154037 566329.8125 216.138474 213183.15625 230.164703 1473245.0 231.147736 147986.21875 232.18042 2200504.75 233.164444 5830731.5 233.188232 172147.0625 234.148529 8068312.0 249.206955 1542956.25 251.174179 532464.0 257.175079 198493.703125 275.185944 441722.96875 276.13855 139704.171875 276.170044 4230500.5 293.12915 476897.0625 293.196686 82284400.0 293.249451 294251.96875 293.265839 632085.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354915 PEPMASS=315.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H24N4O2/c16-15(17)19-10-5-4-8-13(14(20)21)18-11-9-12-6-2-1-3-7-12/h1-3,6-7,13,18H,4-5,8-11H2,(H,20,21)(H4,16,17,19)/t13-/m0/s1 INCHIAUX=INPNPZOXPVANNY-ZDUSSCGKSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354915 SCANS=11888 58.53392 3534.602539 71.982849 58340.0 78.793053 8380.854492 85.019127 24182.4375 86.015388 67724.140625 90.976967 7196.22998 91.203873 4220.529785 105.070053 4040.171387 106.062988 22025.480469 143.02359 6707.866211 144.020081 10299.025391 144.0784 11072.280273 148.044937 4608.57666 148.083984 5362.621582 149.068481 130424.078125 149.080292 8774.954102 150.100052 16862.599609 152.068115 16956.753906 166.094971 547058.5625 176.079239 664905.4375 177.062866 20605.107422 194.08963 51561.25 199.680664 4444.259277 201.998672 7459.956055 202.11998 14058.908203 210.125198 9619.993164 227.151779 12749.15918 228.321045 6045.203613 237.13652 9178.100586 238.118652 4475.344727 252.147522 6763.64209 253.130966 23911.263672 255.146347 239365.875 256.109833 2781.29126 256.130463 148560.65625 269.173218 122392.875 271.189728 13816.410156 273.131592 3636.079102 273.156982 135165.546875 274.048218 22475.171875 274.083344 53644.800781 274.106293 4674.441406 274.141449 11980.288086 276.254883 4934.777832 276.507477 4284.312988 279.156311 27297.931641 280.142029 20087.035156 297.119751 5669.677734 297.168213 268652.03125 298.1521 372824.625 298.201782 6625.262695 315.102295 31101.785156 315.117371 21387.683594 315.17868 4349859.0 315.239655 25322.216797 315.255219 31505.943359 315.276001 9742.049805 315.297638 6119.671387 END IONS BEGIN IONS TITLE=CCMSLIB00016354916 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C15H24N4O2/c16-13(14(20)21)8-4-5-10-18-15(17)19-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=XFAIZERMBRFKDU-ZDUSSCGKSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354916 SCANS=11889 60.056461 717978.6875 69.070732 150086.984375 70.338913 97788.726562 73.297859 179505.453125 78.690498 89023.648438 79.054604 120759.53125 84.081352 10279899.0 84.085411 194778.296875 85.065262 314546.96875 86.097031 1917322.875 92.5522 413275.375 98.097054 699145.625 98.523422 98895.601562 99.092041 1028651.0 102.0914 200765.09375 105.070183 8716183.0 111.091988 671933.375 112.076012 1583766.875 116.624924 117630.367188 122.096443 464671.28125 126.093262 145230.921875 126.102623 3220736.25 127.086609 3282785.5 127.096046 112586.601562 128.11824 5184926.5 130.086349 885862.1875 134.096313 163772.921875 136.086685 271770.28125 144.113037 37841684.0 144.136703 283053.625 149.907227 113564.03125 154.097351 1458256.125 155.081406 162014.640625 172.107864 2025445.5 180.612274 113194.9375 188.128464 166670.578125 188.143143 5345364.0 188.160721 158223.890625 190.158829 10119898.0 205.169342 260363.015625 206.153275 130128.007812 207.185104 200527.515625 215.154037 566329.8125 216.138474 213183.15625 230.164703 1473245.0 231.147736 147986.21875 232.18042 2200504.75 233.164444 5830731.5 233.188232 172147.0625 234.148529 8068312.0 249.206955 1542956.25 251.174179 532464.0 257.175079 198493.703125 275.185944 441722.96875 276.13855 139704.171875 276.170044 4230500.5 293.12915 476897.0625 293.196686 82284400.0 293.249451 294251.96875 293.265839 632085.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354917 PEPMASS=315.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Phenylacetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCCc1ccccc1 INCHI=InChI=1S/C15H24N4O2/c16-13(14(20)21)8-4-5-10-18-15(17)19-11-9-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11,16H2,(H,20,21)(H3,17,18,19)/t13-/m0/s1 INCHIAUX=XFAIZERMBRFKDU-ZDUSSCGKSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354917 SCANS=11890 58.53392 3534.602539 71.982849 58340.0 78.793053 8380.854492 85.019127 24182.4375 86.015388 67724.140625 90.976967 7196.22998 91.203873 4220.529785 105.070053 4040.171387 106.062988 22025.480469 143.02359 6707.866211 144.020081 10299.025391 144.0784 11072.280273 148.044937 4608.57666 148.083984 5362.621582 149.068481 130424.078125 149.080292 8774.954102 150.100052 16862.599609 152.068115 16956.753906 166.094971 547058.5625 176.079239 664905.4375 177.062866 20605.107422 194.08963 51561.25 199.680664 4444.259277 201.998672 7459.956055 202.11998 14058.908203 210.125198 9619.993164 227.151779 12749.15918 228.321045 6045.203613 237.13652 9178.100586 238.118652 4475.344727 252.147522 6763.64209 253.130966 23911.263672 255.146347 239365.875 256.109833 2781.29126 256.130463 148560.65625 269.173218 122392.875 271.189728 13816.410156 273.131592 3636.079102 273.156982 135165.546875 274.048218 22475.171875 274.083344 53644.800781 274.106293 4674.441406 274.141449 11980.288086 276.254883 4934.777832 276.507477 4284.312988 279.156311 27297.931641 280.142029 20087.035156 297.119751 5669.677734 297.168213 268652.03125 298.1521 372824.625 298.201782 6625.262695 315.102295 31101.785156 315.117371 21387.683594 315.17868 4349859.0 315.239655 25322.216797 315.255219 31505.943359 315.276001 9742.049805 315.297638 6119.671387 END IONS BEGIN IONS TITLE=CCMSLIB00016354918 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1CCc1ccccc1 INCHI=InChI=1S/C13H17NO3/c15-11-8-12(13(16)17)14(9-11)7-6-10-4-2-1-3-5-10/h1-5,11-12,15H,6-9H2,(H,16,17) INCHIAUX=LXSXLXVFSDTWQF-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354918 SCANS=11891 55.045761 102258.265625 59.03109 230614.96875 61.860722 117757.328125 73.149292 99194.507812 75.409149 88779.820312 77.039398 143263.578125 79.055031 353728.625 80.531998 101286.203125 86.060623 512938.4375 88.757156 99663.585938 92.553009 596130.125 103.05484 206048.75 103.896729 109710.609375 105.055672 350683.15625 105.070213 51568532.0 105.081512 180264.359375 105.084953 384956.90625 116.071541 125624.929688 116.39138 113941.132812 125.23954 121125.984375 132.065475 308380.9375 140.937973 131711.546875 144.065338 2033157.625 146.09613 141542.890625 172.112045 662740.3125 177.146225 180854.34375 190.122421 36719056.0 190.158951 650343.375 218.116867 390287.40625 236.078339 674804.25 236.127808 114357904.0 236.166428 776463.0625 236.177475 596523.1875 236.192215 351294.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016354919 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO4/c19-15-7-6-13(11-16(15)20)10-14(17(21)22)18-9-8-12-4-2-1-3-5-12/h1-7,11,14,18-20H,8-10H2,(H,21,22) INCHIAUX=ZJPWUYWLPVABQM-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1316 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354919 SCANS=11892 50.423771 143685.421875 61.10672 124844.546875 62.687389 135729.203125 75.533386 189824.734375 77.039558 263863.375 79.054901 723101.9375 80.551163 146760.15625 91.054909 371621.71875 92.551689 952051.625 95.049408 158562.671875 103.055153 547954.0625 105.047379 183998.546875 105.055641 686543.5 105.070213 95107888.0 105.081451 416210.4375 105.0849 658483.25 107.049507 365057.6875 111.044518 1045324.875 119.048759 218205.1875 122.087479 318659.125 122.096489 9288748.0 123.044258 278309.90625 129.07016 266122.625 132.08075 3531006.0 134.096344 440118.8125 135.043976 8589880.0 135.054489 326637.21875 137.059479 649728.0 139.038803 15497569.0 152.070511 4070156.5 152.08226 292179.4375 163.038757 4915589.5 164.070038 1063166.5 178.085983 2072176.75 181.032715 345087.40625 181.049332 10275145.0 210.07605 634961.5625 225.091965 229652.140625 239.106247 1310653.875 243.101517 446087.21875 256.077271 521701.53125 256.132782 74971376.0 275.434875 203757.09375 284.128265 260147.328125 285.112335 305074.8125 302.067261 547581.5 302.138184 85055424.0 302.210541 722186.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016354920 PEPMASS=324.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCCc1ccccc1 INCHI=InChI=1S/C17H19NO4/c19-15-7-6-13(11-16(15)20)10-14(17(21)22)18-9-8-12-4-2-1-3-5-12/h1-7,11,14,18-20H,8-10H2,(H,21,22) INCHIAUX=ZJPWUYWLPVABQM-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354920 SCANS=11893 55.486549 2537.67627 79.055023 4238.080078 80.081734 3021.705811 81.028938 7136.751465 81.033821 2849.795166 90.45948 3199.149902 92.553627 7623.685059 94.475754 2991.965088 101.023758 17456.445312 102.05529 6852.048828 102.970383 3384.867432 103.054832 4579.831543 105.070198 784283.125 114.054901 6882.849609 132.080688 10972.120117 134.096725 7459.314453 144.078278 34116.214844 160.111862 439874.0625 160.12294 7388.706543 172.11203 4959.341309 174.052032 3168.760742 174.090286 4255.000977 175.036362 4304.667969 178.085892 6825.854004 178.10704 5789.462402 178.122452 105171.359375 178.137619 6865.101074 200.067093 10854.28125 201.074875 8632.87207 203.030914 20763.570312 203.053818 9884.848633 206.117355 557881.0625 206.134567 9933.599609 224.127884 190867.25 231.857193 3292.531738 265.067993 7250.387695 278.109283 6734.591309 278.138672 32669.494141 306.107513 9049.836914 324.116547 2536171.5 324.199097 38467.59375 324.219666 20118.996094 324.243591 9351.081055 324.289978 5294.593262 END IONS BEGIN IONS TITLE=CCMSLIB00016354921 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-11(2)10-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17) INCHIAUX=SNOWOOKUBDBOKX-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354921 SCANS=11894 52.765808 74882.085938 58.572109 96981.867188 59.040291 125139.75 68.425903 78673.335938 72.596947 78822.828125 77.039284 213105.640625 79.054916 353986.0 84.082077 112405.40625 86.09697 1219299.5 88.040024 282408.90625 92.548119 156311.859375 92.553673 186865.5625 103.054977 319059.4375 105.055641 418139.65625 105.070183 70357768.0 105.081383 365350.125 105.084953 536291.0 117.069656 89263.070312 134.0961 628816.8125 144.102051 346478.375 146.096634 123988.125 148.111771 172491.609375 168.319778 91433.289062 190.123199 455625.5 190.130203 382960.75 190.158768 65300912.0 190.187134 391061.0 190.194489 463739.53125 236.114365 400056.1875 236.124527 279347.09375 236.164093 57533424.0 236.213104 477828.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354922 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H21NO2/c1-11(2)10-13(14(16)17)15-9-8-12-6-4-3-5-7-12/h3-7,11,13,15H,8-10H2,1-2H3,(H,16,17) INCHIAUX=SNOWOOKUBDBOKX-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1038 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354922 SCANS=11895 70.306183 66083.875 74.578194 62645.734375 77.039238 127336.46875 79.054977 131621.078125 80.225166 57928.320312 84.154297 60483.113281 86.097023 516435.28125 88.040031 129803.296875 92.553719 146530.28125 93.238739 57869.476562 94.905907 68331.515625 100.713707 68789.359375 103.055099 182532.84375 103.262299 66952.75 104.918137 60642.554688 105.055702 245628.8125 105.070213 32723220.0 132.102142 66484.84375 134.096756 313773.78125 167.218781 72587.492188 169.041245 76466.78125 190.112961 90873.0625 190.158829 30780572.0 190.19487 215829.15625 231.350906 84027.265625 234.140778 69643.5 236.114532 224056.1875 236.126434 95595.6875 236.164154 27540094.0 236.213501 181711.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016354923 PEPMASS=244.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C11H17NO3S/c1-12(9-10-16(13,14)15)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,14,15) INCHIAUX=DNKSQRSAIQVYRB-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354923 SCANS=11896 51.024052 290069.3125 61.024021 422488.0625 62.059639 236556.328125 70.350777 219417.0625 71.220573 228086.953125 71.288422 266260.40625 79.054832 766775.0625 92.552643 582708.625 103.054771 1081708.5 105.05574 1202993.375 105.070198 160576624.0 105.081543 356276.21875 105.084999 1220914.0 122.028061 309640.65625 132.189926 269306.34375 140.03743 73955440.0 146.096283 470394.3125 148.111694 1357583.375 152.037323 9645543.0 162.127579 2038193.625 216.285141 269867.9375 244.048035 1390842.75 244.059204 1254870.5 244.099838 212097392.0 244.141556 953272.8125 244.152451 1413213.125 244.180008 4168597.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354924 PEPMASS=244.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1ccccc1)CCS(=O)(=O)O INCHI=InChI=1S/C11H17NO3S/c1-12(9-10-16(13,14)15)8-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,13,14,15) INCHIAUX=DNKSQRSAIQVYRB-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:4812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354924 SCANS=11897 88.782379 1719.405518 92.300667 1779.598511 92.550797 2236.146484 105.063133 3051.450928 105.070221 74716.90625 137.407532 1804.954834 140.037567 35932.351562 152.037521 4455.886719 169.085617 2318.580566 179.978699 2275.900146 180.001282 2112.208008 198.220749 3757.863037 212.237213 5063.401367 217.05043 2028.464111 226.18013 6292.987793 226.252762 2451.826172 227.127228 3520.490723 244.099884 94786.992188 244.12558 3947.743896 244.188828 7196.791992 244.227356 9905.661133 244.263962 18672.759766 244.288391 2894.861816 END IONS BEGIN IONS TITLE=CCMSLIB00016354925 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-10(19-11(2)16)13(14(17)18)15-9-8-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,17,18)/t10-,13+/m1/s1 INCHIAUX=PQERVXYTKWUOKB-MFKMUULPSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354925 SCANS=11898 51.02393 23877.050781 51.528721 32448.464844 58.9776 25477.683594 60.631649 24592.853516 77.039597 76902.828125 79.054932 101461.375 85.028923 38810.726562 90.730881 30094.599609 91.049477 58761.09375 91.054688 403048.28125 92.550583 40203.898438 95.04953 36357.386719 102.055351 134218.171875 103.054718 133634.796875 105.055656 158773.0 105.070198 18328422.0 105.081932 90323.875 105.084892 105923.617188 106.066002 46904.15625 106.067543 26548.853516 106.073471 1624874.875 106.080933 63595.679688 117.069962 183713.5 118.065224 159348.671875 118.073463 150029.609375 119.068748 85294.054688 120.081306 38241.230469 122.097061 35105.289062 123.499931 26624.154297 131.085602 79845.132812 132.065521 41092.023438 132.080719 971976.9375 133.084183 780894.5625 133.100052 55394.085938 134.096344 8849713.0 134.11734 42200.792969 135.099823 8643801.0 143.085251 94401.71875 144.057053 117000.328125 144.062622 71335.578125 144.080658 14826752.0 144.104126 73400.148438 145.050507 469838.96875 145.060425 98271.84375 145.084106 17904628.0 149.115738 30849.3125 160.10141 63275.566406 160.111862 4548015.0 162.127625 108268.335938 177.911072 32464.453125 178.122467 980514.25 188.106766 1830982.75 188.124405 40997.074219 206.076721 134869.828125 206.086258 83765.226562 206.11731 16903422.0 206.15712 91248.59375 206.168777 44992.488281 220.132874 1300535.125 224.127792 1909652.75 248.127213 342111.40625 257.967529 32848.253906 266.115448 106950.578125 266.138397 5876041.5 266.172516 4517407.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354926 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H19NO4/c1-10(19-11(2)16)13(14(17)18)15-9-8-12-6-4-3-5-7-12/h3-7,10,13,15H,8-9H2,1-2H3,(H,17,18)/t10-,13+/m1/s1 INCHIAUX=PQERVXYTKWUOKB-MFKMUULPSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354926 SCANS=11899 51.528709 51649.902344 56.050911 26864.1875 56.772751 25493.677734 58.851608 25236.957031 77.039574 41897.117188 78.823517 33229.484375 79.051018 32349.779297 79.05513 112982.828125 91.054749 526451.9375 92.548187 133449.859375 92.554749 137199.421875 95.050102 37062.011719 98.972893 28056.849609 102.055359 151004.140625 103.054733 128925.515625 105.055687 118756.703125 105.070198 18519652.0 105.08152 56022.402344 105.084953 144841.28125 108.143562 32376.640625 131.085342 86505.867188 132.080841 88614.296875 133.100906 38558.035156 134.096512 44436.453125 135.099945 37283.78125 143.085617 101404.007812 144.080246 56659.75 145.049316 505667.15625 145.084534 58192.167969 146.096405 42161.902344 160.111862 4973083.5 162.127258 164991.140625 165.790619 30769.271484 178.122452 1122161.25 181.048157 29769.025391 188.089401 34503.855469 188.106796 1920004.375 188.12381 53150.261719 189.434006 41104.140625 206.076721 139746.5625 206.086426 87589.695312 206.11731 18535850.0 206.157379 117619.046875 220.132935 1513726.125 224.127701 1955569.875 248.127808 317107.09375 266.138275 6727831.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354927 PEPMASS=324.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C16H21NO6/c18-14(19)6-7-15(20)23-11-9-13(16(21)22)17-10-8-12-4-2-1-3-5-12/h1-5,13,17H,6-11H2,(H,18,19)(H,21,22)/t13-/m0/s1 INCHIAUX=YWVKKZYYUJEPBN-ZDUSSCGKSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354927 SCANS=11900 56.050541 10402.354492 62.997879 10679.053711 69.44857 9964.560547 71.203568 10196.799805 74.060669 18660.898438 75.044647 11885.44043 77.039757 17046.748047 78.898079 9993.371094 79.054993 38778.644531 101.023651 175695.96875 102.055344 61315.566406 102.196709 10488.435547 103.039284 27066.726562 103.054832 22818.107422 105.051376 15682.351562 105.055763 42257.738281 105.070183 5954021.0 105.085007 43680.1875 111.820908 10628.172852 114.05526 73611.953125 114.252983 11002.611328 116.044563 12173.606445 128.118683 14290.957031 130.102936 12158.143555 131.085114 27729.228516 132.065186 15876.856445 132.080673 126152.375 134.096451 34379.457031 143.084763 18032.658203 146.096237 16313.652344 157.049164 13464.587891 160.101624 58307.257812 160.111862 3874029.0 178.086395 53023.945312 178.110001 10645.922852 178.122437 821227.9375 202.072159 12781.020508 203.053909 56117.058594 206.102127 85089.71875 206.117294 4752764.0 224.127777 1611153.875 232.080673 15222.59668 244.100464 21795.246094 274.950714 11801.299805 278.138458 66075.078125 324.064178 44458.519531 324.08194 31984.970703 324.143463 6988786.5 324.222412 47885.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016354928 PEPMASS=226.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19N/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2 INCHIAUX=ACSAKRLPJQIBFB-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:558 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354928 SCANS=11901 51.023911 27221.035156 56.538891 85933.429688 77.039543 93123.09375 79.054916 171332.75 91.054817 48629.796875 92.550148 150947.65625 95.049583 70283.5625 103.054443 152906.59375 105.055397 188079.03125 105.058418 155462.578125 105.070183 32394436.0 105.075508 661084.4375 105.081467 189976.6875 105.084831 238395.40625 105.089081 88693.03125 117.070084 47888.640625 122.096359 57685.648438 131.085678 156906.890625 134.096344 1844843.5 134.10672 64999.0625 141.852097 28803.710938 146.096588 42631.582031 165.331467 32339.283203 177.400391 35366.949219 184.976868 37640.859375 185.688782 32094.408203 195.658493 30640.328125 209.132095 146067.171875 219.651566 30167.761719 226.15863 33783532.0 226.205124 208067.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016354929 PEPMASS=226.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19N/c1-3-7-15(8-4-1)11-13-17-14-12-16-9-5-2-6-10-16/h1-10,17H,11-14H2 INCHIAUX=ACSAKRLPJQIBFB-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354929 SCANS=11902 50.917271 73929.273438 56.538921 265505.875 64.201927 89653.007812 65.350777 86174.007812 66.280586 91175.867188 66.539719 85088.085938 75.593903 88232.429688 77.039787 335992.59375 78.046944 92197.015625 79.05484 506790.9375 79.505661 86377.1875 83.54686 88277.523438 92.548286 199625.765625 92.554268 299288.8125 95.049522 228979.046875 103.054489 539860.8125 105.033951 412348.90625 105.047394 145491.015625 105.055557 688103.375 105.07019 102886936.0 105.081543 287530.25 105.084969 821995.1875 105.089111 273803.15625 117.070221 167734.125 122.096512 106538.15625 131.085724 505668.53125 134.088547 124173.429688 134.096283 5865638.0 148.230896 111026.648438 165.234894 107975.109375 205.017014 109820.226562 209.132233 674542.0625 226.112366 623892.0625 226.122238 914526.6875 226.158676 123971808.0 226.205383 776648.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354930 PEPMASS=281.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc2[nH]cc(CCNCCc3ccccc3)c2c1 INCHI=InChI=1S/C18H20N2O/c21-16-6-7-18-17(12-16)15(13-20-18)9-11-19-10-8-14-4-2-1-3-5-14/h1-7,12-13,19-21H,8-11H2 INCHIAUX=FVFDVDSVDLWVEM-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354930 SCANS=11903 52.592491 5826.899414 54.51902 5593.134277 55.269951 6411.123047 58.040722 50162.042969 60.05632 30281.291016 65.527924 7212.578613 70.289093 10055.664062 72.045113 485832.3125 72.048302 4709.872559 74.060867 51867.007812 76.051231 416317.59375 76.05484 8399.638672 77.039558 12421.553711 79.055138 11771.317383 84.056152 13477.34668 86.015388 26964.875 88.039902 11593.318359 91.054688 79401.75 92.551048 21127.849609 99.922661 6626.484863 102.694763 7418.900391 103.054932 10629.983398 104.063202 8934.506836 105.070183 979223.8125 106.061272 20470.294922 107.862999 6920.584961 113.03495 7363.481445 114.055183 9429.916016 116.073463 9104.893555 116.082024 283438.5 116.090393 9138.166992 118.050041 3721983.0 118.067238 22970.724609 122.096733 13955.352539 131.085541 12479.375 132.06546 28319.623047 132.080933 53058.886719 134.095871 40227.929688 142.061203 18495.570312 143.085022 17490.640625 160.019714 10777.883789 160.028732 8079.348145 160.043777 65644.5625 160.071594 9409862.0 160.101059 110817.570312 160.111816 5803877.5 160.139099 32053.289062 162.127533 36941.515625 176.107071 20736.970703 178.086426 28466.205078 178.122757 31224.427734 180.270889 7820.558594 184.510101 8453.583984 188.106903 13192.567383 201.246704 7562.134277 206.117355 1264475.5 222.112015 159869.171875 222.132446 13660.139648 224.128525 37849.617188 235.155075 62380.722656 239.139145 24129.800781 263.148499 47813.378906 264.133728 9643.450195 281.096039 27717.859375 281.111237 19286.556641 281.1604 4046095.0 281.225586 28129.712891 END IONS BEGIN IONS TITLE=CCMSLIB00016354931 PEPMASS=230.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCCc1ccccc1 INCHI=InChI=1S/C10H15NO3S/c12-15(13,14)9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,12,13,14) INCHIAUX=XHCWCRSESKDJLI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354931 SCANS=11904 50.723438 24930.439453 53.058781 28383.802734 53.857071 23150.554688 57.520069 28030.677734 57.93462 25941.744141 59.91703 33853.324219 75.903618 30968.429688 77.039093 35934.429688 79.054832 124923.539062 91.054764 96302.179688 92.550827 96865.0 95.04921 47317.835938 95.05986 34177.578125 103.054489 165179.328125 105.047318 49413.777344 105.055733 191351.984375 105.070168 28342228.0 105.081444 112900.132812 105.085007 205681.5625 126.021881 1048727.5 138.021729 444269.46875 146.09668 62292.027344 148.111694 71415.148438 190.421906 32844.199219 230.037155 107074.578125 230.084167 14390271.0 230.164505 95319.84375 243.566238 37629.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016354932 PEPMASS=252.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNCCc1ccccc1 INCHI=InChI=1S/C10H15NO3S/c12-15(13,14)9-8-11-7-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,12,13,14) INCHIAUX=XHCWCRSESKDJLI-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354932 SCANS=11905 57.237549 5136.653809 63.015808 5859.101562 63.02449 9744.969727 64.76815 5136.852051 69.660172 5604.436523 77.039627 8678.885742 77.951431 5326.163574 78.164001 5300.041016 79.055008 23066.587891 80.383949 6273.193848 86.330383 7082.476074 87.418472 5523.193848 91.054749 28319.837891 92.548409 5306.874512 92.553642 9542.003906 101.975754 6088.04834 102.055206 14124.506836 102.091698 21456.277344 103.054787 27339.878906 105.055611 23939.384766 105.070168 3427677.5 105.081383 15899.750977 105.084938 23183.169922 106.073639 24714.515625 117.070007 7518.274902 117.998878 6604.086426 120.045013 7498.839355 130.05014 17166.056641 130.086136 33458.152344 130.977127 26074.320312 132.081253 6822.211426 133.051987 17740.613281 144.078217 16746.619141 146.096161 8225.708984 148.003876 55975.164062 148.03952 24105.3125 148.111954 34563.003906 160.003677 14861.359375 160.096649 6751.287109 160.96283 5969.40332 161.04686 152994.546875 161.05806 5886.925781 163.075027 12169.202148 170.093857 16397.707031 179.083786 29524.666016 182.095947 9478.973633 188.106613 18357.917969 188.143127 21383.132812 189.109406 16057.323242 190.123581 6654.313965 191.071976 12302.823242 196.111893 19603.816406 204.101318 8560.665039 205.088409 6741.664551 206.095978 490995.34375 206.116943 134111.34375 206.136551 12577.456055 206.151871 49556.722656 207.079636 8962.066406 208.132401 61934.914062 209.081329 9456.860352 216.080811 38461.785156 217.065735 10545.024414 217.088028 19734.201172 219.0672 11672.662109 224.106705 99622.921875 233.083511 8975.509766 234.090973 1068820.0 234.111145 48984.195312 234.147476 75261.117188 235.073959 14444.807617 235.095474 12457.569336 235.101685 8995.287109 235.117523 45054.054688 237.077576 13869.021484 251.093887 15076.478516 252.065826 2630831.75 252.100876 3906123.25 252.122803 220096.875 252.158142 813127.625 252.179871 8098.813477 270.07785 10427.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016354933 PEPMASS=265.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2/c1-2-6-15(7-3-1)10-12-19-13-11-16-14-20-18-9-5-4-8-17(16)18/h1-9,14,19-20H,10-13H2 INCHIAUX=QKTKEGNRYNZERL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354933 SCANS=11906 51.02396 161131.671875 56.583549 110615.3125 92.55014 321944.03125 92.555054 143043.640625 103.05452 200701.015625 105.070183 22497178.0 105.075523 381778.34375 105.07756 364223.375 115.054039 295765.0625 117.057411 210445.5 117.070007 1958790.625 118.065369 1872198.625 122.096588 299964.90625 132.07048 311612.78125 132.08075 9331258.0 132.09108 170892.703125 134.075012 762025.1875 134.096359 112099624.0 134.117111 769930.75 143.073303 313637.5 144.030716 238325.4375 144.043579 302755.40625 144.056854 1426178.0 144.062088 757622.1875 144.080673 201463680.0 144.099411 1420561.5 144.103958 1427711.625 144.111359 463351.40625 144.117264 208503.390625 144.1241 239362.328125 148.112213 363707.65625 181.968491 176938.359375 214.945297 148833.046875 216.595825 138018.1875 265.169708 30999132.0 278.441254 131337.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016354934 PEPMASS=265.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=c1ccc(CCNCCc2c[nH]c3ccccc23)cc1 INCHI=InChI=1S/C18H20N2/c1-2-6-15(7-3-1)10-12-19-13-11-16-14-20-18-9-5-4-8-17(16)18/h1-9,14,19-20H,10-13H2 INCHIAUX=QKTKEGNRYNZERL-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354934 SCANS=11907 51.1199 95097.710938 56.020748 82592.914062 57.987919 93076.28125 77.039078 118424.96875 87.051567 99594.8125 92.553513 431270.34375 97.036926 117219.148438 100.552063 104432.5625 105.070198 8169317.0 105.075523 182232.171875 115.054192 134195.8125 117.069992 501318.9375 118.065292 714023.8125 132.080795 3944511.5 134.096375 44530084.0 134.117355 328350.4375 134.142441 121689.359375 135.22139 131998.90625 143.072937 145127.609375 144.057007 579033.5 144.062073 353398.09375 144.080688 85183800.0 144.104218 659990.0625 144.117676 159561.390625 148.111954 214450.6875 164.771881 130270.5625 254.842636 107847.453125 265.169739 17124314.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354935 PEPMASS=242.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19NO/c18-16-8-6-15(7-9-16)11-13-17-12-10-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2 INCHIAUX=CBNYARFAQHIUSU-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354935 SCANS=11908 51.023911 39614.914062 53.0396 26214.650391 56.711849 19569.203125 60.537708 53179.644531 77.039574 82963.484375 79.055099 37134.484375 80.219048 22789.835938 91.054489 225368.8125 92.548767 72921.523438 92.554962 58081.03125 93.070381 836699.125 95.049591 108909.625 103.054482 408197.28125 105.046021 31390.347656 105.070183 5556229.0 106.073708 38664.421875 120.423882 30372.458984 121.036247 79017.445312 121.046799 290768.71875 121.05069 263031.0625 121.064911 46297396.0 121.079353 219052.578125 121.083473 279403.1875 121.099182 38343.316406 121.102654 29591.53125 121.711792 27906.085938 122.096497 3609989.0 134.096512 96070.453125 139.777634 29319.066406 150.091232 136145.890625 167.734863 28244.292969 190.252396 27679.101562 224.14299 1472820.875 225.126953 50659.957031 235.900864 34195.550781 242.102463 195191.375 242.112457 167412.359375 242.153549 22885314.0 242.205963 160489.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016354936 PEPMASS=242.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Phenylacetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Oc1ccc(CCNCCc2ccccc2)cc1 INCHI=InChI=1S/C16H19NO/c18-16-8-6-15(7-9-16)11-13-17-12-10-14-4-2-1-3-5-14/h1-9,17-18H,10-13H2 INCHIAUX=CBNYARFAQHIUSU-UHFFFAOYSA-N PUBMED=Phenylacetaldehyde_Amine_batch2_P2_D4.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354936 SCANS=11909 51.177959 259495.125 53.039539 272678.78125 57.05159 254909.125 60.537579 430690.5 65.039459 466871.34375 77.039627 1003225.3125 79.055138 471988.6875 91.054741 2792502.25 92.551117 514206.625 93.070358 7756554.0 95.049507 1317852.0 103.054588 4004228.25 105.045113 434033.28125 105.07019 44536656.0 120.422638 358767.5625 121.025726 665227.0625 121.036583 726894.1875 121.046661 2729849.25 121.050667 2353803.75 121.064911 452147520.0 121.083267 2809581.75 121.098587 726747.3125 122.096527 32443216.0 134.096069 554875.75 146.108978 367908.15625 150.091278 1071134.75 163.698807 324250.59375 224.142624 2168589.25 225.127533 418546.03125 242.08815 525615.5625 242.102676 1645909.75 242.153549 226448992.0 242.193085 758419.9375 242.20517 1845471.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354937 PEPMASS=230.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H16NO6P/c8-4-6(10)5(9)3-7-1-2-14(11,12)13/h5-10H,1-4H2,(H2,11,12,13)/t5-,6+/m0/s1 INCHIAUX=UYNCSXKUMITAOP-NTSWFWBYSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354937 SCANS=11910 51.30941 14438.25 51.4851 17325.861328 57.519211 21282.445312 60.93557 16102.279297 69.034126 43442.3125 70.243591 16630.740234 73.487679 18592.083984 87.044678 144604.578125 90.551842 19048.798828 92.553436 73587.601562 94.065727 57953.710938 97.005333 72555.625 98.060226 38112.167969 108.021713 29988.898438 109.005203 348520.5625 116.070923 275149.53125 120.021263 91986.726562 126.031578 1583173.875 126.038933 21178.150391 134.036682 31532.009766 134.081177 263294.0625 138.022537 62572.496094 138.031387 1815666.75 138.047012 27128.234375 148.096725 75774.1875 152.036896 22115.701172 152.047195 467032.625 158.036301 166594.0 166.062576 31324.576172 168.042099 49913.546875 176.047012 710638.0625 194.057785 115949.203125 212.068253 931121.0625 221.603226 23374.275391 230.031326 71669.898438 230.078705 9597788.0 230.126434 57027.46875 230.149567 250095.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016354938 PEPMASS=252.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H16NO6P/c8-4-6(10)5(9)3-7-1-2-14(11,12)13/h5-10H,1-4H2,(H2,11,12,13)/t5-,6+/m0/s1 INCHIAUX=UYNCSXKUMITAOP-NTSWFWBYSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1902 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354938 SCANS=11911 51.68148 3796.38501 51.941528 3321.69043 54.93536 4181.22168 63.01466 8194.271484 72.880623 4331.819824 81.39415 4498.988281 82.922684 4142.110352 89.309967 4559.666992 89.374443 4242.413574 90.416443 5334.32959 92.548492 7112.928711 92.554604 13996.600586 105.070236 197524.53125 114.672943 5174.830078 126.031387 4790.543457 127.035172 11558.110352 130.00267 15466.77832 130.086761 4603.155273 130.987061 42563.683594 133.10141 15948.700195 134.096451 13341.546875 142.002823 10231.199219 144.063248 54051.960938 147.825333 5510.961426 148.013535 18804.019531 150.05777 6787.114258 156.018585 28295.333984 160.013397 9825.400391 160.078506 5518.231445 174.029266 42589.839844 184.67012 4865.573242 206.083115 5362.852051 216.039764 53549.15625 234.049973 471001.0625 234.129959 12635.402344 252.060562 2611875.5 252.139847 327094.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016354939 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@H](O)[C@H](O)CO)c1ccccc1 INCHI=InChI=1S/C12H17NO5/c14-7-10(16)9(15)6-13-11(12(17)18)8-4-2-1-3-5-8/h1-5,9-11,13-16H,6-7H2,(H,17,18)/t9-,10+,11?/m0/s1 INCHIAUX=BXSFNQZNDGZIHZ-MTULOOOASA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1576 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354939 SCANS=11912 52.527599 86232.789062 52.551411 91509.953125 52.812531 99051.109375 59.237221 136430.8125 67.735718 105189.117188 69.034363 201336.734375 79.054947 1006058.9375 86.060837 552380.875 87.044647 792843.25 90.528107 94477.054688 91.054611 686943.375 92.549828 446988.75 95.049454 153280.296875 104.070976 2502398.0 106.065437 1466838.75 107.049454 3083554.25 118.065292 1087215.125 120.081001 1628786.0 122.081337 7399116.0 132.080566 999788.75 135.044037 17168786.0 136.07576 309946.65625 148.075546 187241.28125 152.070084 753192.4375 162.090973 142311.421875 164.070435 2515829.0 174.090897 227537.34375 178.086609 398754.78125 192.101715 3202447.75 210.112274 35774456.0 214.731781 116538.53125 220.096313 265031.59375 238.107346 1808256.125 256.062531 299783.6875 256.117615 41322476.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354940 PEPMASS=278.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@H](O)[C@H](O)CO)c1ccccc1 INCHI=InChI=1S/C12H17NO5/c14-7-10(16)9(15)6-13-11(12(17)18)8-4-2-1-3-5-8/h1-5,9-11,13-16H,6-7H2,(H,17,18)/t9-,10+,11?/m0/s1 INCHIAUX=BXSFNQZNDGZIHZ-MTULOOOASA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354940 SCANS=11913 54.696159 26070.267578 63.797611 26628.255859 67.026077 34685.082031 79.776413 29089.742188 90.84417 31498.976562 92.083633 27780.763672 92.551971 113713.367188 93.84935 31452.808594 109.147263 28151.091797 129.031128 183844.15625 130.324478 37539.542969 144.063034 12106821.0 148.034286 88446.84375 156.062775 82437.757812 157.026047 336523.375 176.091248 80493.023438 232.092484 41452.710938 234.109787 627454.75 260.088257 97896.703125 278.036926 90742.945312 278.099609 13944276.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354941 PEPMASS=331.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H18N2O8/c16-6-12(19)11(18)5-14-8(13(20)21)3-7-1-2-10(17)9(4-7)15(22)23/h1-2,4,8,11-12,14,16-19H,3,5-6H2,(H,20,21)/t8-,11-,12+/m0/s1 INCHIAUX=CBBUGAVMZJGCFU-KPXOXKRLSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354941 SCANS=11914 52.414341 55565.1875 55.480061 51072.285156 60.57798 56136.09375 62.701759 60347.820312 65.887993 54381.128906 66.10508 56454.300781 69.034103 223713.9375 72.010101 68882.609375 75.156181 60984.402344 86.060387 224683.734375 86.065063 60015.964844 87.044724 683330.0 92.549889 244588.75 104.070992 524947.875 117.045387 97214.0625 120.057137 168827.859375 122.080879 93116.304688 132.043854 87688.515625 139.146622 66444.484375 145.04007 88723.179688 146.05954 153594.265625 147.056183 62158.230469 147.067627 140880.921875 152.03476 209072.90625 160.266525 68496.320312 161.08374 82733.960938 164.034027 208145.484375 166.049759 983533.9375 168.028961 619525.375 175.050735 84796.484375 181.044785 128193.929688 181.060669 2618134.0 189.240875 68697.140625 193.060699 2087895.625 195.076263 2258820.75 207.076279 1613992.875 209.091873 76291.632812 210.039734 512095.21875 211.07106 558131.875 223.071503 178238.96875 227.065765 346729.53125 231.076035 224155.484375 239.066055 1648812.875 249.08725 478459.03125 253.08136 393458.875 267.097321 3825812.25 277.082581 82589.085938 285.107849 10610051.0 295.092529 428156.125 313.102753 972654.75 331.113098 13151539.0 331.194519 100412.515625 332.115112 72139.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016354942 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C15H22N2O4/c1-21-11-2-3-13-12(6-11)10(7-17-13)4-5-16-8-14(19)15(20)9-18/h2-3,6-7,14-20H,4-5,8-9H2,1H3/t14-,15+/m0/s1 INCHIAUX=RGDGISZAPLKAFL-LSDHHAIUSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354942 SCANS=11915 56.66177 378088.625 64.15947 462446.28125 70.268341 380455.71875 81.458473 435138.1875 86.722359 408630.46875 90.201553 464874.84375 92.350014 352766.84375 92.551308 1735788.625 103.698738 371825.4375 107.334084 468991.15625 116.070892 2412588.75 122.081238 1279442.0 134.081177 43018352.0 134.089386 447808.625 134.095932 622756.8125 143.072891 1239236.375 144.080734 503583.375 148.075226 1792852.5 152.628311 430810.96875 159.067856 3943012.5 162.091202 12396693.0 174.091248 227675216.0 174.122116 1787739.5 295.164948 56372468.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354943 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C15H22N2O4/c1-21-11-2-3-13-12(6-11)10(7-17-13)4-5-16-8-14(19)15(20)9-18/h2-3,6-7,14-20H,4-5,8-9H2,1H3/t14-,15+/m0/s1 INCHIAUX=RGDGISZAPLKAFL-LSDHHAIUSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:2066 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354943 SCANS=11916 52.76704 1638.168945 71.998009 1952.843506 85.416031 1956.781494 90.977211 8233.027344 96.471642 2050.857422 116.071114 3066.030273 120.080917 8315.233398 124.600883 2164.927246 134.08107 36225.980469 148.076248 2274.157227 151.051559 2614.213135 158.964127 6175.053223 159.068237 3942.639893 162.090881 11812.307617 169.060745 3477.862549 169.995193 9122.914062 174.079636 3759.34375 174.091232 202848.609375 176.126846 2713.128906 180.100952 5270.013672 200.07106 2880.537354 235.10849 3091.133545 295.163513 43260.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016354944 PEPMASS=295.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@H](O)CO)c2c1 INCHI=InChI=1S/C15H22N2O4/c1-21-11-2-3-13-12(6-11)10(7-17-13)4-5-16-8-14(19)15(20)9-18/h2-3,6-7,14-20H,4-5,8-9H2,1H3/t14-,15+/m0/s1 INCHIAUX=RGDGISZAPLKAFL-LSDHHAIUSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:4734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354944 SCANS=11917 53.88847 1806.509766 54.675812 2117.900391 64.997276 2039.874634 66.549751 1707.203735 73.196243 1732.261963 73.745712 1817.499634 90.977219 6219.717285 91.333809 2192.977295 92.550903 5380.123535 106.051247 1931.305298 120.080948 11934.599609 134.081345 25789.861328 151.050247 2473.027344 158.963837 3741.051025 159.067703 3811.101318 162.091049 10671.564453 164.040329 2088.221191 169.061005 4158.050293 174.091263 175540.484375 175.087021 4978.409668 180.102524 11804.236328 194.883331 2031.97644 203.910263 2244.863037 235.107422 5706.061035 250.79808 2179.144043 295.165344 22140.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016354945 PEPMASS=235.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)N(CCCCN)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N4O3/c10-3-1-2-4-13(9(11)12)5-7(15)8(16)6-14/h7-8,14-16H,1-6,10H2,(H3,11,12)/t7-,8+/m0/s1 INCHIAUX=NKAFTONGZNHIMQ-JGVFFNPUSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354945 SCANS=11918 50.616001 160021.140625 51.377251 152999.484375 54.562809 132609.171875 55.66003 138274.71875 60.05645 406473.0 60.661282 131850.609375 65.027733 151489.6875 66.824539 130779.117188 67.446281 136783.75 72.081497 2195307.75 84.081306 1965761.875 92.551247 374517.15625 97.076523 1499348.375 98.096916 586352.125 101.523407 162045.078125 114.102837 33775448.0 117.770889 174965.234375 140.106888 735477.5 158.117523 3527803.5 176.128006 46208400.0 176.159882 251483.09375 201.122498 203322.546875 218.149765 2132658.0 235.176239 43684396.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354946 PEPMASS=235.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H22N4O3/c10-9(11)13-4-2-1-3-12-5-7(15)8(16)6-14/h7-8,12,14-16H,1-6H2,(H4,10,11,13)/t7-,8+/m0/s1 INCHIAUX=JSARHZXCRHJNEI-JGVFFNPUSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354946 SCANS=11919 50.616001 160021.140625 51.377251 152999.484375 54.562809 132609.171875 55.66003 138274.71875 60.05645 406473.0 60.661282 131850.609375 65.027733 151489.6875 66.824539 130779.117188 67.446281 136783.75 72.081497 2195307.75 84.081306 1965761.875 92.551247 374517.15625 97.076523 1499348.375 98.096916 586352.125 101.523407 162045.078125 114.102837 33775448.0 117.770889 174965.234375 140.106888 735477.5 158.117523 3527803.5 176.128006 46208400.0 176.159882 251483.09375 201.122498 203322.546875 218.149765 2132658.0 235.176239 43684396.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354947 PEPMASS=281.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C9H20N4O6/c10-9(11)13-19-2-1-5(8(17)18)12-3-6(15)7(16)4-14/h5-7,12,14-16H,1-4H2,(H,17,18)(H4,10,11,13)/t5-,6-,7+/m0/s1 INCHIAUX=CENXDLHHBDLKIY-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354947 SCANS=11920 54.497101 7762.513184 57.059818 9436.230469 58.041271 11565.30957 60.056599 11172.751953 69.670059 10000.121094 70.065857 23573.505859 72.045113 76530.773438 75.990936 9420.726562 76.051262 55493.46875 83.123848 9910.720703 88.040047 10998.046875 92.550201 37046.359375 92.555359 11082.519531 101.001701 9728.039062 104.070717 17831.964844 114.055153 23814.894531 116.082024 58990.421875 118.05014 788610.6875 121.722633 9864.607422 122.193863 10020.642578 142.086639 24387.203125 142.122482 13813.194336 158.11763 15814.973633 160.07164 2606030.0 160.096573 1174976.0 160.132584 56802.273438 176.127838 64557.460938 178.108078 11890.862305 188.092682 21571.261719 203.585587 9654.681641 206.102417 220889.03125 221.113281 16659.207031 222.0979 14470.302734 223.066849 10982.75293 224.111984 13006.755859 235.138977 16605.71875 263.067261 23054.832031 264.118134 11376.509766 281.078186 33870.085938 281.145355 1505041.625 281.209198 32626.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016354948 PEPMASS=281.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC[C@H](O)[C@H](O)CO)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N4O6/c10-5(8(17)18)1-2-19-13-9(11)12-3-6(15)7(16)4-14/h5-7,14-16H,1-4,10H2,(H,17,18)(H3,11,12,13)/t5-,6-,7+/m0/s1 INCHIAUX=UCZKADUDFRFLIR-LYFYHCNISA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354948 SCANS=11921 54.497101 7762.513184 57.059818 9436.230469 58.041271 11565.30957 60.056599 11172.751953 69.670059 10000.121094 70.065857 23573.505859 72.045113 76530.773438 75.990936 9420.726562 76.051262 55493.46875 83.123848 9910.720703 88.040047 10998.046875 92.550201 37046.359375 92.555359 11082.519531 101.001701 9728.039062 104.070717 17831.964844 114.055153 23814.894531 116.082024 58990.421875 118.05014 788610.6875 121.722633 9864.607422 122.193863 10020.642578 142.086639 24387.203125 142.122482 13813.194336 158.11763 15814.973633 160.07164 2606030.0 160.096573 1174976.0 160.132584 56802.273438 176.127838 64557.460938 178.108078 11890.862305 188.092682 21571.261719 203.585587 9654.681641 206.102417 220889.03125 221.113281 16659.207031 222.0979 14470.302734 223.066849 10982.75293 224.111984 13006.755859 235.138977 16605.71875 263.067261 23054.832031 264.118134 11376.509766 281.078186 33870.085938 281.145355 1505041.625 281.209198 32626.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016354949 PEPMASS=258.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO5/c14-7-12(18)11(17)6-13-4-3-8-1-2-9(15)10(16)5-8/h1-2,5,11-18H,3-4,6-7H2/t11-,12+/m0/s1 INCHIAUX=YMBKPUMDWDEWIJ-NWDGAFQWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354949 SCANS=11922 54.396179 62433.351562 65.920776 78085.5625 66.459633 75035.21875 86.060638 199832.46875 87.044594 90162.96875 87.170723 68118.945312 91.054688 753657.0 92.553123 237687.578125 104.070923 837918.0625 109.065353 91812.71875 116.071037 203194.09375 119.049347 957655.4375 119.819633 82055.492188 121.802696 82791.21875 122.081329 5968545.5 134.081284 682818.6875 137.059647 20919878.0 144.062393 152673.6875 149.059601 168118.421875 166.086014 1116488.875 180.101425 92637.71875 196.034714 177199.703125 206.76532 70219.320312 240.122253 885183.75 258.076508 284010.4375 258.089966 152054.9375 258.133148 35401004.0 258.178497 419712.0625 272.135071 75685.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016354950 PEPMASS=258.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO5/c14-7-12(18)11(17)6-13-4-3-8-1-2-9(15)10(16)5-8/h1-2,5,11-18H,3-4,6-7H2/t11-,12+/m0/s1 INCHIAUX=YMBKPUMDWDEWIJ-NWDGAFQWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354950 SCANS=11923 54.363079 11056.625977 57.378738 11919.344727 66.743607 13042.15625 77.282387 15350.587891 77.386574 13947.220703 79.305359 12121.521484 84.702118 13973.678711 86.060654 28017.464844 87.044884 16034.75293 91.054764 138434.296875 92.551117 24170.185547 104.070976 143107.109375 116.070831 35719.5 119.049316 156246.671875 122.08136 1037954.125 130.193588 14387.691406 134.081329 128590.8125 137.059662 3866639.25 137.081406 20149.005859 149.060181 29532.091797 166.086151 172037.828125 197.578552 14081.043945 221.816849 14567.648438 222.122833 46004.078125 240.122879 143694.046875 241.215729 14233.911133 258.075378 21834.515625 258.095703 85267.898438 258.097107 60485.417969 258.133362 5027274.0 258.191345 52024.414062 258.220917 16645.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016354951 PEPMASS=280.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C12H19NO5/c14-7-12(18)11(17)6-13-4-3-8-1-2-9(15)10(16)5-8/h1-2,5,11-18H,3-4,6-7H2/t11-,12+/m0/s1 INCHIAUX=YMBKPUMDWDEWIJ-NWDGAFQWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354951 SCANS=11924 60.54575 32146.642578 70.028229 54256.175781 73.322952 27815.412109 92.553108 160152.375 101.514557 32632.96875 108.434753 31428.335938 122.149887 33535.78125 127.035744 33184.1875 127.212334 35140.425781 156.063187 55283.824219 176.067139 45395.996094 188.064529 30740.25 202.081512 43036.882812 203.088638 127363.867188 210.153488 33325.78125 220.585205 35186.492188 233.099747 62263.671875 235.837708 40651.058594 262.102386 673627.875 263.109955 158229.078125 280.115021 14199935.0 280.177704 92637.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016354952 PEPMASS=208.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5/c10-5-7(12)6(11)4-9-3-1-2-8(13)14/h6-7,9-12H,1-5H2,(H,13,14)/t6-,7+/m0/s1 INCHIAUX=NJAPAPJLEMPECX-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354952 SCANS=11925 52.02866 12373.670898 58.065929 7966.092285 61.02935 7350.972656 61.525669 5876.141113 63.496971 5408.872559 68.050179 16307.477539 69.034264 42139.585938 70.065788 22885.248047 71.978889 7389.349609 71.982819 154383.828125 78.184631 4722.451172 84.044838 14609.262695 85.993477 4747.789062 86.060623 281601.03125 87.039169 13895.500977 87.04464 554641.9375 87.049057 8701.472656 87.505043 5511.123047 90.243477 5260.496094 90.977081 23129.761719 92.55088 31483.933594 98.060493 563819.125 98.06543 9616.974609 104.06443 11667.925781 104.070969 175265.59375 104.078041 7236.601562 105.055229 8416.21582 112.075996 129509.109375 116.070831 248807.25 116.07914 10480.634766 122.044983 5334.689941 122.081337 317740.90625 124.076393 7518.394043 126.091476 68118.5 128.070633 54543.6875 130.086121 22581.816406 136.075699 37220.578125 139.874161 6414.592285 142.086288 33318.828125 146.080246 6377.748047 154.086349 133521.859375 162.112289 6343.069824 172.08165 11287.342773 172.09668 428989.09375 190.089371 8358.549805 190.107239 342836.65625 190.12532 7892.578125 208.076828 32260.630859 208.117828 5517963.5 208.149765 32041.621094 208.158707 33301.429688 217.588898 5878.043945 END IONS BEGIN IONS TITLE=CCMSLIB00016354953 PEPMASS=208.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5/c10-5-7(12)6(11)4-9-3-1-2-8(13)14/h6-7,9-12H,1-5H2,(H,13,14)/t6-,7+/m0/s1 INCHIAUX=NJAPAPJLEMPECX-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354953 SCANS=11926 52.356251 1462.072144 54.645081 1616.631226 60.438141 1772.540161 64.009399 1811.639648 69.034157 4274.96875 70.06588 3747.111328 84.044983 2951.443848 84.960159 6587.751465 86.060654 30742.736328 87.044647 63161.636719 92.548332 3595.988037 92.554619 6399.12207 95.060799 5242.008301 98.060463 54779.816406 102.970444 4560.289062 103.495712 1717.234985 104.070877 21991.083984 105.070137 10151.783203 107.049179 5239.267578 112.076057 15267.041992 112.087013 5751.46875 114.10302 2668.210938 114.52494 2160.16626 116.070969 28586.447266 120.080429 2282.855225 120.980423 4600.279785 122.081352 28777.060547 126.091507 10822.500977 128.070419 7130.958496 130.087112 2712.48999 133.101196 21258.896484 136.075516 3477.682129 142.086365 3797.766357 143.996597 4447.745605 148.11203 5448.62793 149.115204 11151.419922 154.086472 15573.385742 162.091934 2480.668945 163.05574 5843.75293 163.094666 3971.890625 172.09668 54472.765625 172.109421 1950.128174 190.088181 2896.595947 190.107239 42095.199219 190.123108 4057.243652 208.117676 645980.375 208.169052 12659.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016354954 PEPMASS=208.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5/c10-5-7(12)6(11)4-9-3-1-2-8(13)14/h6-7,9-12H,1-5H2,(H,13,14)/t6-,7+/m0/s1 INCHIAUX=NJAPAPJLEMPECX-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354954 SCANS=11927 50.131771 1765.615479 57.98962 1633.953613 59.271141 1638.345947 64.016212 1707.272705 68.050102 2442.239502 69.034187 5401.142578 69.616913 1809.079956 70.065849 2900.698486 71.98246 2787.94751 84.960274 14406.360352 86.060707 43614.859375 87.039146 2067.477051 87.044647 79498.273438 87.048538 1317.657959 87.050163 2425.082764 92.54924 6458.515137 92.555397 3995.619385 98.060516 78961.65625 98.067017 3989.266846 102.970703 8194.938477 104.070953 27442.201172 105.070061 2744.193604 107.049362 3172.422363 111.04921 1810.72937 112.075951 20647.044922 116.070831 32934.246094 120.980988 5794.469727 122.07254 3094.623535 122.081451 50394.277344 126.091568 12420.395508 128.070816 10020.902344 130.086349 4043.558594 133.101425 3004.336914 136.075577 3610.330322 142.086609 4093.927734 143.996155 13130.352539 154.086182 25793.177734 162.007095 3709.310547 172.096664 66066.679688 190.107239 54012.0 203.070145 2151.551758 208.118088 816968.375 208.170288 3682.271973 END IONS BEGIN IONS TITLE=CCMSLIB00016354955 PEPMASS=230.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C8H17NO5/c10-5-7(12)6(11)4-9-3-1-2-8(13)14/h6-7,9-12H,1-5H2,(H,13,14)/t6-,7+/m0/s1 INCHIAUX=NJAPAPJLEMPECX-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354955 SCANS=11928 57.882252 9881.851562 78.694893 12212.396484 92.552933 46056.660156 95.06076 13538.079102 103.232674 11271.632812 105.13237 10948.607422 109.02623 229060.890625 123.567413 12594.976562 124.087112 16907.007812 144.063171 164717.484375 148.097015 20484.25 164.900208 10221.370117 167.397934 11653.40918 175.349106 11613.230469 194.077576 17908.679688 212.089127 712220.8125 230.037262 13703.791016 230.099655 3029670.0 230.147675 192041.75 244.83342 13934.417969 END IONS BEGIN IONS TITLE=CCMSLIB00016354956 PEPMASS=216.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O3/c13-5-9(15)8(14)4-10-2-1-7-3-11-6-12-7/h3,6,8-10,13-15H,1-2,4-5H2,(H,11,12)/t8-,9+/m0/s1 INCHIAUX=MQAGLJQFRKFLSP-DTWKUNHWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354956 SCANS=11929 54.31105 364183.21875 64.283096 398673.0625 69.122261 408132.28125 81.221542 453728.71875 83.060997 28365570.0 83.065483 600498.25 92.54818 678190.3125 92.553703 1145888.25 95.060806 16541111.0 95.066933 649321.375 112.087158 4930416.0 116.070778 3314702.25 116.190117 436575.78125 122.08136 4116044.75 124.086998 7484085.0 134.081055 13580593.0 138.102234 2982389.25 162.102142 1312584.125 184.237473 508051.375 198.123428 7023636.0 216.052933 600903.5 216.090836 1745544.875 216.099548 1522327.25 216.134094 261882768.0 216.177017 1914485.125 END IONS BEGIN IONS TITLE=CCMSLIB00016354957 PEPMASS=293.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N4O5/c12-11(13)14-4-2-1-3-7(10(19)20)15-5-8(17)9(18)6-16/h7-9,15-18H,1-6H2,(H,19,20)(H4,12,13,14)/t7-,8-,9+/m0/s1 INCHIAUX=ZNYKRBXVKCSWJB-XHNCKOQMSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354957 SCANS=11930 56.256302 28943.517578 60.056419 77864.914062 61.721272 29569.660156 66.072006 31319.660156 73.294724 39474.835938 84.076393 79294.179688 84.081444 1704552.875 84.289879 39247.089844 85.065407 71217.835938 86.097061 337342.46875 87.04464 67320.796875 92.551033 47960.355469 98.096977 255638.65625 99.092163 126488.070312 104.071129 38398.707031 104.361687 35827.140625 109.076553 84767.335938 111.092018 103981.09375 112.076134 160047.21875 112.112228 80796.453125 114.091698 55697.9375 115.747559 40617.261719 122.081207 292960.3125 126.102524 517828.59375 127.086853 533996.4375 128.108734 68637.453125 128.118286 892159.75 129.102432 42908.136719 130.086502 138104.625 132.064743 55144.679688 133.401886 38274.714844 137.070312 39157.398438 141.102585 116484.429688 142.086182 200388.328125 144.113144 5613294.5 154.097397 159069.046875 154.123184 72417.078125 156.102554 45182.542969 170.117355 70504.046875 172.108047 424283.46875 172.132309 185765.96875 179.117371 58380.800781 185.09111 62527.933594 188.128113 1121858.25 190.143677 958386.9375 197.127869 52124.179688 213.123444 111182.40625 214.15448 42661.921875 215.139191 179368.78125 216.122726 131990.515625 230.149368 182361.390625 232.1651 325877.375 233.149414 1328922.0 234.133499 1039481.1875 249.192108 307138.84375 251.159958 185586.796875 259.129517 178839.15625 275.172241 169852.0625 276.155426 756706.875 293.18158 18051954.0 293.24884 120767.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016354958 PEPMASS=315.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C11H24N4O5/c12-11(13)14-4-2-1-3-7(10(19)20)15-5-8(17)9(18)6-16/h7-9,15-18H,1-6H2,(H,19,20)(H4,12,13,14)/t7-,8-,9+/m0/s1 INCHIAUX=ZNYKRBXVKCSWJB-XHNCKOQMSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354958 SCANS=11931 51.564171 9285.036133 53.184872 10572.456055 58.474251 9889.207031 73.521622 10215.537109 92.55191 59199.394531 104.871033 11734.814453 106.063164 14101.553711 139.061447 12053.97168 144.063156 69029.96875 149.068832 66687.421875 159.965179 12904.495117 166.095016 205139.78125 176.079376 264566.65625 177.062546 22076.619141 179.126556 25827.773438 194.090271 58703.820312 207.120651 16718.572266 219.121429 13758.920898 237.131012 19057.839844 238.10434 28000.892578 255.131302 499082.40625 255.244965 13369.660156 256.11499 78502.554688 269.157684 85223.132812 273.141449 191012.5625 280.126953 32309.068359 297.153046 1544672.375 298.111511 10578.428711 298.136963 443956.25 315.163452 4056950.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354959 PEPMASS=293.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H24N4O5/c12-7(10(19)20)3-1-2-4-14-11(13)15-5-8(17)9(18)6-16/h7-9,16-18H,1-6,12H2,(H,19,20)(H3,13,14,15)/t7-,8-,9+/m0/s1 INCHIAUX=XYFFFCDLNKIPBA-XHNCKOQMSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354959 SCANS=11932 56.256302 28943.517578 60.056419 77864.914062 61.721272 29569.660156 66.072006 31319.660156 73.294724 39474.835938 84.076393 79294.179688 84.081444 1704552.875 84.289879 39247.089844 85.065407 71217.835938 86.097061 337342.46875 87.04464 67320.796875 92.551033 47960.355469 98.096977 255638.65625 99.092163 126488.070312 104.071129 38398.707031 104.361687 35827.140625 109.076553 84767.335938 111.092018 103981.09375 112.076134 160047.21875 112.112228 80796.453125 114.091698 55697.9375 115.747559 40617.261719 122.081207 292960.3125 126.102524 517828.59375 127.086853 533996.4375 128.108734 68637.453125 128.118286 892159.75 129.102432 42908.136719 130.086502 138104.625 132.064743 55144.679688 133.401886 38274.714844 137.070312 39157.398438 141.102585 116484.429688 142.086182 200388.328125 144.113144 5613294.5 154.097397 159069.046875 154.123184 72417.078125 156.102554 45182.542969 170.117355 70504.046875 172.108047 424283.46875 172.132309 185765.96875 179.117371 58380.800781 185.09111 62527.933594 188.128113 1121858.25 190.143677 958386.9375 197.127869 52124.179688 213.123444 111182.40625 214.15448 42661.921875 215.139191 179368.78125 216.122726 131990.515625 230.149368 182361.390625 232.1651 325877.375 233.149414 1328922.0 234.133499 1039481.1875 249.192108 307138.84375 251.159958 185586.796875 259.129517 178839.15625 275.172241 169852.0625 276.155426 756706.875 293.18158 18051954.0 293.24884 120767.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016354960 PEPMASS=315.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_D-Erythrose (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C11H24N4O5/c12-7(10(19)20)3-1-2-4-14-11(13)15-5-8(17)9(18)6-16/h7-9,16-18H,1-6,12H2,(H,19,20)(H3,13,14,15)/t7-,8-,9+/m0/s1 INCHIAUX=XYFFFCDLNKIPBA-XHNCKOQMSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354960 SCANS=11933 51.564171 9285.036133 53.184872 10572.456055 58.474251 9889.207031 73.521622 10215.537109 92.55191 59199.394531 104.871033 11734.814453 106.063164 14101.553711 139.061447 12053.97168 144.063156 69029.96875 149.068832 66687.421875 159.965179 12904.495117 166.095016 205139.78125 176.079376 264566.65625 177.062546 22076.619141 179.126556 25827.773438 194.090271 58703.820312 207.120651 16718.572266 219.121429 13758.920898 237.131012 19057.839844 238.10434 28000.892578 255.131302 499082.40625 255.244965 13369.660156 256.11499 78502.554688 269.157684 85223.132812 273.141449 191012.5625 280.126953 32309.068359 297.153046 1544672.375 298.111511 10578.428711 298.136963 443956.25 315.163452 4056950.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354961 PEPMASS=236.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H17NO6/c11-4-8(14)7(13)3-10-2-5(12)1-6(10)9(15)16/h5-8,11-14H,1-4H2,(H,15,16)/t5?,6?,7-,8+/m0/s1 INCHIAUX=IBEJWYUHDZFSEP-RLXKETGRSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1871 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354961 SCANS=11934 52.839489 1513.644653 54.81488 1817.998535 58.478951 1601.341064 68.050301 2115.788574 69.034233 2456.626709 72.081398 7793.0 73.084747 6561.982422 74.98214 1694.947632 78.665382 2016.710571 84.081177 7074.114258 85.084503 5963.396973 86.060547 8666.006836 86.096779 3570.600342 87.044662 2669.538086 96.128166 1853.049072 97.076408 3895.559082 98.079819 3613.708252 100.07608 7651.566406 104.070763 2475.09375 105.070168 16678.773438 114.102829 102517.757812 114.109383 1331.077759 115.099548 13343.81543 115.106293 114654.59375 116.070679 6789.991699 128.070648 3782.659668 132.065399 16540.935547 132.101578 2596.950684 133.101242 45308.613281 141.110748 3654.488037 144.054138 3625.423828 144.06543 52039.90625 157.722656 2149.809326 158.080902 19255.539062 158.11734 3174.017822 159.121231 17695.972656 166.511856 2330.188965 172.09668 12108.075195 172.133698 8118.105957 176.115768 1581.544067 176.12796 61819.707031 177.13147 246308.796875 177.148453 3730.286377 179.853226 2037.68811 190.107269 202939.1875 190.143478 103932.953125 218.10202 26567.462891 218.134979 2478.435791 219.152878 12182.199219 236.065231 2795.287354 236.072708 3772.488037 236.112732 398992.1875 236.148773 72736.304688 236.179199 280542.71875 257.036346 2274.856201 END IONS BEGIN IONS TITLE=CCMSLIB00016354962 PEPMASS=236.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO5/c1-6(2)3-7(10(15)16)11-4-8(13)9(14)5-12/h6-9,11-14H,3-5H2,1-2H3,(H,15,16)/t7?,8-,9+/m0/s1 INCHIAUX=YMZAAFKZABTQNG-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354962 SCANS=11935 56.05048 8765.649414 56.682091 3732.178711 59.036282 8269.216797 61.0294 5879.640625 62.982311 4228.043945 64.979286 3337.77002 66.921768 3982.827637 69.034309 20614.378906 71.049637 16960.560547 71.052979 3429.136719 74.293327 3688.455566 76.551132 3692.376953 80.314667 3496.796875 83.530678 3636.036133 84.081543 6039.861328 86.060371 14078.880859 86.097008 105137.351562 87.044563 59223.714844 88.039833 135783.21875 92.552383 6849.458008 98.060417 9071.429688 98.066643 4156.160645 98.096703 24161.617188 100.11245 66318.265625 102.055153 18399.222656 102.091629 11739.898438 104.070923 122254.171875 104.992554 6411.412109 105.070374 38199.550781 111.506683 4065.983398 112.075943 7188.367188 112.112373 54458.199219 116.07074 12411.041992 116.107071 10548.645508 128.106766 10758.628906 130.086029 28259.675781 130.122528 5260.371582 132.101807 41028.285156 133.100876 9276.572266 134.081238 4613.037598 136.11235 6282.113281 142.122299 8604.733398 144.065323 12263.046875 144.101685 45859.140625 146.116791 5989.916504 148.096588 33000.660156 154.122742 32233.541016 158.117416 12791.469727 172.133011 443364.65625 174.112167 13874.853516 178.106918 6386.380371 182.117065 4559.592285 190.107803 26461.763672 190.143631 4065168.25 190.171509 17141.558594 190.179565 24870.240234 192.060577 18184.970703 200.127991 25795.128906 218.138367 96783.242188 236.086044 31491.451172 236.096985 19414.488281 236.149002 2914963.5 END IONS BEGIN IONS TITLE=CCMSLIB00016354963 PEPMASS=258.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H21NO5/c1-6(2)3-7(10(15)16)11-4-8(13)9(14)5-12/h6-9,11-14H,3-5H2,1-2H3,(H,15,16)/t7?,8-,9+/m0/s1 INCHIAUX=YMZAAFKZABTQNG-SXNZSPLWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354963 SCANS=11936 52.0159 2072.47168 57.69355 2077.971924 64.531372 8108.871582 68.13942 2419.229248 71.982529 5372.825684 86.015419 11501.844727 86.43206 2204.784912 95.060547 5062.678711 103.563766 2572.361816 114.102783 3990.751953 119.475563 2140.822266 122.081192 2184.899414 130.290695 2253.705078 133.100525 3788.851074 137.059311 7851.175293 144.063019 201425.1875 158.425888 2492.166016 176.127945 25429.337891 196.060287 2286.63916 196.094269 41627.175781 196.11113 4158.295898 199.145752 2828.450928 212.125488 24757.480469 214.104599 57311.328125 240.094666 3754.245117 240.102081 1813.850708 240.120041 102862.664062 240.160263 5933.522461 242.970032 2247.116211 258.011841 3934.904297 258.074036 24051.998047 258.085876 20422.025391 258.13089 3903508.25 258.178314 79279.695312 258.204041 6271.741699 END IONS BEGIN IONS TITLE=CCMSLIB00016354964 PEPMASS=244.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@H](O)CO INCHI=InChI=1S/C7H17NO6S/c1-8(2-3-15(12,13)14)4-6(10)7(11)5-9/h6-7,9-11H,2-5H2,1H3,(H,12,13,14)/t6-,7+/m0/s1 INCHIAUX=DHJMMNWBKYSIBO-NKWVEPMBSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354964 SCANS=11937 64.057053 2230.220459 69.034187 3424.846924 72.081413 19127.988281 87.044563 3127.531982 89.107529 2828.543701 91.454086 2031.10376 92.552818 7201.663086 93.689758 1993.800415 94.265663 2336.71875 97.076309 6329.473633 114.102814 90235.375 122.027077 7263.285645 131.129028 22877.886719 139.09761 9427.546875 140.037369 48303.054688 152.037491 180419.890625 156.112274 3643.000732 156.124237 41857.324219 162.112289 7313.88916 166.053162 85351.28125 166.064713 1418.649048 168.149094 3484.142334 173.150558 2771.991699 182.047974 8213.570312 185.176361 12806.304688 202.203079 5559.138184 208.064148 16989.992188 210.17038 3224.821777 226.074051 42806.808594 226.094635 4003.539062 227.197998 7234.147949 244.084656 484418.5 244.126938 3997.469238 244.137253 3234.848633 244.166016 28872.623047 244.22403 147208.1875 244.261002 2707.899902 250.800354 2099.389404 END IONS BEGIN IONS TITLE=CCMSLIB00016354965 PEPMASS=266.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO7/c1-5(18-6(2)13)9(10(16)17)11-3-7(14)8(15)4-12/h5,7-9,11-12,14-15H,3-4H2,1-2H3,(H,16,17)/t5-,7+,8-,9+/m1/s1 INCHIAUX=VFHLCJNUKLWYGR-JYFAAPFMSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1514 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354965 SCANS=11938 52.648861 6793.23877 54.033859 6920.989258 54.404499 6151.684082 55.282822 7934.097168 56.050011 36415.332031 56.689869 7363.370605 58.065819 11972.216797 61.02887 22170.330078 68.050056 14587.945312 69.034302 104017.601562 70.065392 39704.152344 74.060753 76709.335938 82.065681 40442.046875 84.044434 11476.744141 86.060677 264591.25 87.044617 292946.375 87.049606 8290.790039 88.039932 76601.015625 96.080902 16512.742188 98.059738 25825.353516 100.076103 45579.820312 102.055359 215524.46875 104.070999 105206.398438 106.065247 12907.732422 108.080688 19965.517578 109.8526 8737.358398 114.055191 87722.890625 114.091164 8896.644531 116.070763 57647.347656 120.05793 8615.567383 120.065659 147228.640625 124.075928 79482.78125 126.054932 16253.402344 129.054108 26938.779297 130.085709 30506.097656 132.055344 17281.798828 132.065552 671270.4375 132.075912 20828.669922 134.080856 14181.054688 137.097916 8260.514648 142.075974 15661.329102 142.086288 204264.546875 144.065506 85045.734375 144.07579 12050.071289 144.080536 12319.915039 144.10144 10723.538086 145.049179 35431.6875 145.083572 15168.729492 146.08075 36769.398438 147.06514 601622.25 160.09671 569682.75 160.110519 16353.041016 160.116287 12716.850586 162.075806 33810.082031 162.112564 15681.709961 168.916885 8942.175781 170.080612 74842.890625 178.091919 14063.460938 178.107391 295091.1875 188.091705 465035.0 188.104813 5809.246582 198.039886 10730.660156 202.107224 59369.28125 206.102219 1603537.875 220.095703 13800.501953 220.117767 448981.34375 224.112579 336440.78125 230.102859 28647.021484 233.450333 8391.594727 248.112579 382616.0625 248.150589 19412.109375 252.707962 9308.040039 266.064911 12109.34375 266.123535 2392651.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354966 PEPMASS=288.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_D-Erythrose (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@H](O)[C@H](O)CO)C(=O)O INCHI=InChI=1S/C10H19NO7/c1-5(18-6(2)13)9(10(16)17)11-3-7(14)8(15)4-12/h5,7-9,11-12,14-15H,3-4H2,1-2H3,(H,16,17)/t5-,7+,8-,9+/m1/s1 INCHIAUX=VFHLCJNUKLWYGR-JYFAAPFMSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1528 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354966 SCANS=11939 54.543201 24032.162109 55.912682 27087.712891 56.00547 26120.363281 72.081253 27536.005859 83.167488 26761.519531 92.552277 100293.46875 113.021294 166783.703125 124.072937 42165.382812 144.101654 30055.439453 145.83255 29258.986328 162.111755 134561.96875 182.078049 69127.570312 184.094345 332400.71875 200.089279 182265.859375 206.101425 91798.101562 208.094666 164997.75 226.07045 579824.3125 226.104645 2494465.25 228.083923 1219085.875 236.928528 36255.574219 238.402847 31568.224609 244.078842 371393.71875 252.08371 120116.851562 270.094482 4844929.0 288.105042 3922642.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354967 PEPMASS=226.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C12H19NO3/c14-9-12(16)11(15)8-13-7-6-10-4-2-1-3-5-10/h1-5,11-16H,6-9H2/t11-,12+/m0/s1 INCHIAUX=SLDHIYNMUBMORB-NWDGAFQWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:2144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354967 SCANS=11940 50.577709 3507.69165 56.535229 6313.23291 69.03434 4905.305664 77.039307 6174.779785 79.054764 6606.961426 82.978493 5157.698242 87.044594 20486.207031 91.054588 7356.12793 92.554878 5242.324707 103.054611 13026.391602 104.071129 9214.357422 105.033867 70132.382812 105.055771 9818.927734 105.070213 1359339.25 116.070847 13649.50293 117.070511 8107.32373 121.064568 8161.452637 122.096329 36271.648438 131.08551 10682.739258 132.080063 5938.617188 134.080627 14717.449219 134.096375 409233.875 134.10701 6459.007324 148.111954 56199.738281 150.091537 11604.441406 153.019257 4948.503906 164.10672 10002.280273 172.111954 17977.300781 190.122299 65184.054688 208.133102 330246.0625 208.153549 10821.614258 226.09668 24480.470703 226.143448 3456258.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354968 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C14H20N2O4/c17-8-14(20)13(19)7-15-4-3-9-6-16-12-2-1-10(18)5-11(9)12/h1-2,5-6,13-20H,3-4,7-8H2/t13-,14+/m0/s1 INCHIAUX=AILSCXRBATUZBY-UONOGXRCSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354968 SCANS=11941 74.752838 59940.511719 92.550003 155072.109375 98.060181 125866.726562 102.573418 50876.238281 115.054321 72092.015625 116.071037 320458.71875 122.081467 310862.71875 124.531631 50153.9375 132.080963 218555.140625 134.06044 262865.90625 134.081161 5923048.5 148.075394 661470.8125 154.653732 52566.917969 160.075577 30090122.0 160.103012 223513.78125 210.738647 48293.742188 225.26442 56079.351562 237.704193 57222.578125 281.149231 10561202.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354969 PEPMASS=230.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H15NO6S/c8-4-6(10)5(9)3-7-1-2-14(11,12)13/h5-10H,1-4H2,(H,11,12,13)/t5-,6+/m0/s1 INCHIAUX=KHCZFBKYWCPGKN-NTSWFWBYSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354969 SCANS=11942 51.235291 25550.859375 55.82346 28417.429688 56.050522 51354.738281 57.609619 26473.115234 58.06588 83089.539062 61.029282 45036.230469 69.034317 161522.859375 70.065643 54611.597656 84.081352 61871.25 87.04451 210970.90625 92.551163 117192.164062 94.065811 37316.324219 95.061234 101206.140625 97.897926 34584.28125 103.885986 33807.621094 108.011757 504443.625 112.076172 217829.328125 116.070831 78435.796875 120.011711 292378.3125 120.381142 30047.822266 126.022011 1150201.625 126.031258 67682.398438 130.086121 49247.742188 130.223282 30722.464844 130.892197 30954.734375 134.027039 58704.082031 134.972549 36256.058594 136.096619 63227.058594 138.021866 5461710.0 138.102692 58679.496094 148.096771 849058.875 152.024918 51733.136719 152.037567 1997206.375 164.037689 50871.839844 166.016113 44979.53125 166.053284 272557.9375 168.032135 223973.15625 176.037567 1235725.375 176.052994 59294.492188 192.410721 33759.820312 194.048157 995050.0625 194.061249 23144.615234 204.362732 41636.058594 212.058517 3197184.25 212.89624 33879.433594 230.069138 12853175.0 230.106247 49448.679688 230.14949 2673663.75 END IONS BEGIN IONS TITLE=CCMSLIB00016354970 PEPMASS=252.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_D-Erythrose (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=S(=O)(O)CCNC[C@H](O)[C@H](O)CO INCHI=InChI=1S/C6H15NO6S/c8-4-6(10)5(9)3-7-1-2-14(11,12)13/h5-10H,1-4H2,(H,11,12,13)/t5-,6+/m0/s1 INCHIAUX=KHCZFBKYWCPGKN-NTSWFWBYSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354970 SCANS=11943 62.91037 21596.927734 63.012131 46765.824219 64.710358 25372.117188 92.55394 142362.859375 105.070099 129816.914062 109.729713 33774.675781 110.914902 25104.669922 130.977081 66911.773438 144.063171 235802.84375 148.003723 475549.96875 148.096497 74333.898438 160.003769 483996.25 170.078644 118201.164062 174.019714 159284.40625 184.001511 83771.835938 216.029129 36091.1875 234.040009 381320.96875 248.861099 31227.302734 252.050934 12211253.0 252.13855 276227.71875 270.060638 72485.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016354971 PEPMASS=265.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2O3/c17-9-14(19)13(18)8-15-6-5-10-7-16-12-4-2-1-3-11(10)12/h1-4,7,13-19H,5-6,8-9H2/t13-,14+/m0/s1 INCHIAUX=WNQXNZFYTNAKKZ-UONOGXRCSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1308 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354971 SCANS=11944 92.549637 1173539.125 105.631027 445745.84375 116.070976 2215974.0 122.08152 1518445.75 132.080414 1202666.125 134.081116 29935380.0 144.080688 91997928.0 174.252258 550505.5625 265.112854 632528.5625 265.154449 33401954.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354972 PEPMASS=265.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_D-Erythrose (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C14H20N2O3/c17-9-14(19)13(18)8-15-6-5-10-7-16-12-4-2-1-3-11(10)12/h1-4,7,13-19H,5-6,8-9H2/t13-,14+/m0/s1 INCHIAUX=WNQXNZFYTNAKKZ-UONOGXRCSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:4726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354972 SCANS=11945 55.238049 1743.401245 74.104439 1538.707642 81.147903 1673.313232 92.551231 4090.292236 102.122643 1889.804932 105.070541 2473.36377 114.091263 1683.322754 116.071274 2534.07373 132.080872 3450.76416 133.10173 2034.243652 134.081314 17720.580078 134.104202 2845.165039 136.414307 1940.660034 138.091583 2622.465332 144.069183 4571.114258 144.08078 141935.625 144.092697 2962.634766 265.1539 4742.908691 271.133179 1958.036255 END IONS BEGIN IONS TITLE=CCMSLIB00016354973 PEPMASS=242.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C12H19NO4/c14-8-12(17)11(16)7-13-6-5-9-1-3-10(15)4-2-9/h1-4,11-17H,5-8H2/t11-,12+/m0/s1 INCHIAUX=LYOWTXMQLMQSPC-NWDGAFQWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354973 SCANS=11946 50.559681 191741.875 52.026249 182946.359375 59.155331 178835.1875 59.379761 185733.75 60.420071 186116.59375 66.651321 198286.90625 69.566704 224379.8125 70.220886 222811.5625 73.993317 219628.671875 91.054962 268553.4375 92.553162 383309.03125 93.070503 629392.875 104.070923 734282.625 121.064957 47142668.0 122.081306 11790366.0 150.09111 1116718.625 224.12767 1887382.25 242.138321 70387160.0 242.189148 446307.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016354974 PEPMASS=242.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_D-Erythrose (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC[C@@H](O)[C@@H](O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C12H19NO4/c14-8-12(17)11(16)7-13-6-5-9-1-3-10(15)4-2-9/h1-4,11-17H,5-8H2/t11-,12+/m0/s1 INCHIAUX=LYOWTXMQLMQSPC-NWDGAFQWSA-N PUBMED=D-Erythrose_Amine_Batch2_P7_B7.mzML:scan:1898 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354974 SCANS=11947 56.50853 1730.543945 69.175171 1802.404907 83.060997 37284.523438 91.054779 1953.432983 92.552132 2733.233398 93.070534 2938.445068 95.060944 24578.369141 104.071159 2519.263428 106.086449 5192.133301 121.055969 4922.374023 121.057983 3343.936523 121.064957 168770.40625 121.074013 4820.898438 121.077904 2606.583252 122.081383 44485.539062 124.086861 3104.111328 133.101242 17058.152344 136.314392 1861.389893 137.059662 25800.912109 142.067795 4083.663086 148.077988 2691.664795 150.09169 4618.040527 151.381561 1740.151489 160.07724 10639.289062 173.313843 2084.073486 184.684067 1948.470215 196.096863 4272.366211 224.119766 132886.234375 242.040085 5739.01123 242.136154 329901.21875 242.179977 4413.79834 242.18718 2821.838867 242.284424 6926.653809 END IONS BEGIN IONS TITLE=CCMSLIB00016354975 PEPMASS=311.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NC(CC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C13H14N2O7/c16-10(17)5-9(13(21)22)15-8-3-1-7(2-4-8)12(20)14-6-11(18)19/h1-4,9,15H,5-6H2,(H,14,20)(H,16,17)(H,18,19)(H,21,22) INCHIAUX=MGBCBIZSLKPROO-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354975 SCANS=11948 52.928822 2389.510742 55.547409 2173.641602 59.012501 8783.867188 59.015202 2529.139648 66.667633 2443.346191 88.155724 2293.473389 90.977386 2935.155762 92.548264 4497.500488 92.554291 6430.76416 104.049583 4572.536621 120.002808 4561.562012 120.044342 6292.543945 132.044083 7585.564941 146.004257 3076.508545 146.023544 16165.198242 146.033249 2530.032959 146.059784 149714.984375 146.069 1630.808228 147.87825 2559.678223 149.099991 2696.145264 149.466751 2663.454834 176.018127 4393.46582 176.033936 160676.328125 176.050003 3683.58374 181.028412 5196.84082 190.049606 85863.835938 199.038605 3016.700684 201.97641 3222.219238 205.059845 14861.892578 210.054733 9883.219727 214.047012 78204.242188 214.06488 2028.645874 218.044373 172771.328125 218.066299 5150.929688 236.00444 24060.320312 236.013092 8473.074219 236.034088 104670.960938 236.054749 3637668.0 236.104172 23411.357422 236.118988 9504.275391 236.14743 4879.705078 239.041046 3749.570312 239.081757 19951.599609 240.966537 7806.194336 257.091522 3858.830811 280.903961 2988.400146 302.052399 3045.835693 310.64502 4242.051758 311.06073 51795.707031 311.091797 1817.253418 311.174744 9280.302734 311.255554 4037.145508 END IONS BEGIN IONS TITLE=CCMSLIB00016354976 PEPMASS=337.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O)C(=O)O INCHI=InChI=1S/C15H16N2O7/c18-8-1-2-10-9(4-8)7(6-16-10)3-11(14(21)22)17-12(15(23)24)5-13(19)20/h1-2,4,6,11-12,16-18H,3,5H2,(H,19,20)(H,21,22)(H,23,24)/t11-,12?/m0/s1 INCHIAUX=NDYQIJADAPNEIB-PXYINDEMSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354976 SCANS=11949 50.774559 2208.524902 61.382999 2318.824951 62.9823 3083.789307 88.040001 4149.353516 92.549019 13243.287109 92.55529 5712.042969 100.039436 8340.495117 101.003998 2115.881592 115.028191 2159.606445 117.987778 2898.63623 118.049141 2734.669678 120.081009 4332.140137 126.735626 2342.055176 130.064835 7580.535156 130.086136 44926.367188 132.044586 2813.221191 134.018707 118914.390625 134.027267 2066.725342 137.312653 2265.747314 144.629486 2392.958984 146.018799 14754.414062 146.044983 15881.232422 146.059662 13922.051758 148.0755 2660.29834 153.838959 2402.430664 158.059891 25323.896484 162.054382 10329.564453 164.070572 22255.851562 172.062836 16365.8125 173.059769 1696.411377 173.070648 64709.921875 174.054718 86654.132812 176.070404 39196.496094 178.049698 64096.546875 178.065613 4230.95459 180.101562 7643.891113 184.039352 8577.198242 184.94577 2248.999268 190.008575 13055.155273 190.049667 6138.208496 190.072784 15647.958008 190.087387 2416.671387 191.053024 2658.375244 192.065582 66057.953125 192.082382 10702.539062 199.086609 9878.505859 200.071457 2406.83374 202.049576 87401.726562 202.063797 1962.188232 204.065033 10566.556641 204.082626 6779.826172 206.044327 6278.554688 206.061523 23911.556641 217.096436 4882.309082 217.133606 8433.81543 218.06778 194883.09375 220.059952 45499.683594 230.044113 16812.921875 231.00145 3011.267578 245.091095 43236.421875 248.028976 35610.195312 248.052322 161587.0625 248.071869 23231.929688 249.096405 3785.653809 255.092194 5617.566895 263.102081 32429.373047 265.055145 58247.730469 277.154144 15254.423828 291.070007 13244.84082 291.097015 111326.539062 293.086914 5504.11084 301.098053 23543.585938 309.107361 9829.040039 319.061798 2680.994141 319.1091 5657.761719 337.075806 133000.0625 337.104492 31478.162109 337.173401 13562.768555 END IONS BEGIN IONS TITLE=CCMSLIB00016354977 PEPMASS=305.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O7/c1-7(15)14-8(11(18)19)4-2-3-5-13-9(12(20)21)6-10(16)17/h8-9,13H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t8-,9?/m0/s1 INCHIAUX=LWDGBOOLHWLMFV-IENPIDJESA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:1823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354977 SCANS=11950 57.190231 4254.052734 60.045071 9632.517578 64.856453 4344.982422 66.150337 5079.252441 67.654503 4687.691895 69.070732 11116.227539 69.569481 4030.273926 70.065742 6437.902832 72.045128 26125.246094 82.065643 35825.429688 84.076172 11255.867188 84.081291 266972.375 85.065193 9824.755859 86.096901 104569.21875 87.044441 7971.488281 88.040047 9784.619141 92.55146 14404.376953 96.081177 16225.063477 97.028763 17900.556641 98.096916 6656.537598 100.075989 12500.72168 108.044823 14928.989258 110.088821 5596.000488 110.096626 291281.53125 110.10437 7816.190918 112.076187 8803.742188 112.112007 30183.355469 113.107643 20989.083984 114.055023 23980.521484 120.947906 18928.275391 120.952171 7807.312988 120.966164 2382025.5 120.984108 13622.932617 126.091309 127683.835938 126.127769 17868.929688 127.122757 36225.300781 128.070618 107631.226562 128.097366 10183.564453 128.106903 252161.8125 129.102737 6051.049316 130.086212 250565.015625 132.065872 6339.986816 133.135605 5720.65332 134.04451 6726.256836 136.075226 9697.405273 137.107132 9140.297852 138.090881 6211.907715 138.976654 42274.484375 140.070419 90554.703125 142.085907 26652.574219 143.154587 12214.446289 144.065445 45084.15625 145.133423 97632.9375 149.433258 4646.52832 153.101486 7323.306641 154.085907 36071.386719 155.117676 142838.890625 156.101868 19565.394531 157.096771 7873.109863 159.113235 8108.228027 160.060196 59588.777344 160.075256 17292.34375 161.992615 10699.401367 163.122879 6951.293945 163.971497 10984.323242 163.979416 44989.886719 163.985062 32053.689453 164.008041 5689765.5 164.030853 28862.646484 164.036682 38682.714844 164.044891 14991.246094 164.106613 140715.15625 168.065704 6049.132324 169.133484 14885.561523 171.149109 31901.986328 172.060089 70008.523438 172.096405 48437.195312 173.128281 66829.875 178.070999 15765.21582 181.097488 14045.020508 181.133118 242902.640625 182.018936 63203.984375 182.080978 126728.789062 182.117065 52863.210938 184.097137 5229.625488 185.091446 6395.538574 185.164566 177794.75 186.075775 7918.425293 189.123093 9001.537109 195.11235 16872.242188 196.095932 17924.046875 197.128189 165418.140625 199.106873 51277.90625 199.142609 9424.212891 200.072357 9096.568359 200.091492 303862.75 200.11058 5338.188477 200.125519 10865.425781 203.101379 24331.943359 205.034348 36443.640625 205.098053 6362.539551 205.132751 12033.160156 214.106567 9087.43457 215.117325 10288.248047 215.138702 359448.5 217.117599 7184.774902 223.107208 23199.357422 223.14357 279450.65625 227.102066 55626.921875 227.138763 15543.640625 228.122604 489605.03125 241.117554 610693.1875 241.154083 1483075.375 242.10173 59795.3125 245.112488 283666.5625 245.149048 883975.375 259.13089 16060.444336 259.164764 437799.90625 259.19397 7442.214844 259.623779 5566.72168 263.123108 158886.828125 269.113892 54494.875 269.14502 37662.492188 287.093506 8655.957031 287.12323 328008.53125 287.15921 950992.9375 305.025421 15794.820312 305.097961 13619.807617 305.133392 1178783.5 305.169739 1696098.0 305.242981 13125.381836 END IONS BEGIN IONS TITLE=CCMSLIB00016354978 PEPMASS=305.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O7/c1-7(15)14-8(11(18)19)4-2-3-5-13-9(12(20)21)6-10(16)17/h8-9,13H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t8-,9?/m0/s1 INCHIAUX=LWDGBOOLHWLMFV-IENPIDJESA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354978 SCANS=11951 58.607632 2068.701416 67.042358 1955.88501 69.538048 1946.83374 72.045067 2428.772461 74.024513 3862.245605 80.050034 2841.572754 82.065659 39909.53125 84.081291 4404.066895 86.09671 11285.338867 87.32946 2370.166016 90.977203 14074.40625 92.551048 15026.961914 98.09655 2534.828613 100.075867 9572.240234 108.043854 2829.911377 110.060211 5052.014648 114.055138 5226.723633 126.091133 6626.686035 128.070526 38225.953125 128.106918 23374.248047 136.319992 2015.922119 144.065369 5745.862305 145.132996 12192.181641 160.06044 22965.951172 164.106873 17368.773438 171.148666 2661.743164 172.060013 7092.949707 178.085709 2958.345703 181.133392 25265.521484 182.117661 4837.890625 185.16478 17069.564453 195.112671 7784.196777 196.096542 18082.142578 198.075134 4880.327637 200.973938 6771.748535 214.107361 6225.059082 215.138901 4543.943848 220.409256 2565.304932 223.108566 16080.710938 223.143311 32932.53125 223.40892 2586.342041 224.091064 6533.280273 228.122772 50879.128906 233.08667 37092.539062 236.906921 2367.068115 241.117676 261964.0625 241.154099 149269.359375 242.101929 100316.171875 245.149155 90010.125 259.16449 42771.160156 264.114105 3322.982422 269.112396 21587.125 269.145081 3467.082031 270.097198 4169.86084 287.122925 415756.375 287.158752 110771.828125 287.190033 2641.939209 305.106812 17356.013672 305.13385 79631.867188 305.169769 187581.796875 305.243469 2975.110352 END IONS BEGIN IONS TITLE=CCMSLIB00016354979 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(7-10-5-3-2-4-6-10)14-11(13(17)18)8-12(15)16/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=VPNPQVHKPZSJQF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354979 SCANS=11952 52.900761 1870.504639 53.400761 1562.735107 58.059879 1636.740356 91.054497 11844.200195 92.550552 6864.890137 102.055496 5135.893066 105.070152 79811.117188 117.056976 3380.920166 118.065277 14656.638672 119.073067 97956.210938 119.085953 4966.084961 120.080856 34170.675781 121.06498 10029.512695 129.069717 18670.591797 131.072128 3399.87915 131.0858 6080.68457 138.091019 2311.370361 141.242096 2202.956787 144.079941 2761.563965 146.096268 794412.625 146.120209 4454.077148 148.06015 12985.674805 148.096817 6718.825684 151.075653 21296.017578 164.106735 23350.230469 165.078003 17083.898438 166.08609 48867.484375 168.101227 3375.742188 188.143188 3723.087891 192.101639 718076.1875 192.137695 5117.312988 234.112411 3383.967529 234.148468 84388.867188 252.12204 18200.134766 252.159119 40553.789062 252.186768 2684.037109 252.195724 3141.931641 END IONS BEGIN IONS TITLE=CCMSLIB00016354980 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C13H17NO4/c1-9(7-10-5-3-2-4-6-10)14-11(13(17)18)8-12(15)16/h2-6,9,11,14H,7-8H2,1H3,(H,15,16)(H,17,18) INCHIAUX=VPNPQVHKPZSJQF-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:740 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354980 SCANS=11953 50.52478 1572.342529 51.139648 1510.699707 53.039371 2390.572021 58.49049 1852.113525 62.217098 1573.393066 76.167793 1793.043457 78.168617 1790.266235 81.034058 240179.96875 81.038292 4151.339844 84.081329 29732.738281 92.54924 7668.676758 98.060349 2602.609131 112.076134 2574.805176 120.080856 4142.243164 122.071007 6043.110352 124.078453 2717.083252 124.087097 21361.634766 126.091263 27334.673828 128.070435 19270.599609 129.102371 2696.251221 130.086334 3550.229248 131.068359 3060.395752 133.100876 3137.410889 135.009689 1866.829956 137.253235 1748.849854 146.097794 2227.572266 150.127548 6367.205078 151.07518 7033.40918 162.067062 2248.242188 163.122894 2548.520264 164.106735 27433.929688 172.096771 7844.630859 181.072983 3803.805908 181.133255 61032.347656 182.076523 8628.769531 182.117462 3920.686279 189.123154 8448.831055 203.441513 2141.531982 209.098633 3119.010498 209.128647 3254.755371 223.143723 42538.1875 227.138214 22161.302734 251.139801 11480.181641 269.148682 181508.265625 269.183167 3455.659424 269.188812 3529.292725 END IONS BEGIN IONS TITLE=CCMSLIB00016354981 PEPMASS=433.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C18H22N2O9/c1-29-18(28)13(7-10-5-3-2-4-6-10)20-16(25)11(8-14(21)22)19-12(17(26)27)9-15(23)24/h2-6,11-13,19H,7-9H2,1H3,(H,20,25)(H,21,22)(H,23,24)(H,26,27) INCHIAUX=FXBYONGVEXACFY-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354981 SCANS=11954 50.856609 1989.69458 60.655842 2084.813721 62.98243 2935.008789 71.982788 2551.364746 74.880997 2287.650635 82.45858 2215.491699 83.50071 2298.802002 86.097023 3845.982666 87.018517 2427.450684 87.100197 2311.819092 92.549629 6221.268555 93.390259 2657.324707 112.112091 4577.877441 118.413834 2800.949707 128.106918 8270.426758 138.052185 7869.852539 145.133392 2867.625 158.964294 3475.058594 171.148834 102454.765625 178.992386 3998.483154 182.041946 25269.982422 200.974396 18133.699219 202.083511 147212.90625 204.364395 2497.800049 209.124908 3150.557861 217.154358 280446.90625 217.176544 2656.009033 240.967361 4097.652344 242.078278 5699.21582 254.027786 8436.37207 256.09491 4213.359863 274.084198 5603.104004 284.070099 3523.925537 300.08429 9687.28418 307.06601 3164.063965 316.837555 2951.528076 317.109863 25389.523438 331.123779 11366.091797 336.133606 8206.674805 343.12381 12462.040039 433.121063 358286.875 END IONS BEGIN IONS TITLE=CCMSLIB00016354982 PEPMASS=279.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Oxaloacetic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O7/c11-4-5(13)1-2-6(9(16)17)12-7(10(18)19)3-8(14)15/h5-7,12-13H,1-4,11H2,(H,14,15)(H,16,17)(H,18,19)/t5?,6-,7?/m0/s1 INCHIAUX=VMDVDOVKZGDXKG-HUDPQJTASA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354982 SCANS=11955 53.14312 1697.639893 62.97068 1899.688354 66.213333 1883.825317 69.461212 1681.200195 74.024132 2617.006592 82.065742 13779.088867 84.081108 6450.478027 92.553642 2040.097534 100.075951 11073.041016 101.904053 2102.304199 104.307793 1873.229248 116.533546 1737.128418 118.119522 2036.975708 128.070541 84348.460938 139.600708 1887.360962 141.648834 1838.123413 144.080429 2382.243896 145.096298 2256.606445 146.080856 11716.25 148.111633 7626.371094 148.656784 2021.588867 149.0233 21357.894531 154.597702 2129.600586 156.829239 2258.831543 170.080643 3125.395508 171.11203 2827.594727 181.09404 5610.286133 189.060333 5712.591309 189.122833 4421.091797 197.090714 2869.287598 198.075531 5649.149414 215.102448 2895.434814 216.086105 13524.981445 244.080399 3691.550049 261.081329 35949.007812 261.107758 23631.367188 279.091309 15893.460938 279.118103 48919.019531 279.15332 3526.38623 279.159607 2845.090088 END IONS BEGIN IONS TITLE=CCMSLIB00016354983 PEPMASS=279.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Oxaloacetic acid (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O7/c11-6(9(16)17)2-1-5(13)4-12-7(10(18)19)3-8(14)15/h5-7,12-13H,1-4,11H2,(H,14,15)(H,16,17)(H,18,19)/t5?,6-,7?/m0/s1 INCHIAUX=DJQQHGCIEQVZEP-HUDPQJTASA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354983 SCANS=11956 53.14312 1697.639893 62.97068 1899.688354 66.213333 1883.825317 69.461212 1681.200195 74.024132 2617.006592 82.065742 13779.088867 84.081108 6450.478027 92.553642 2040.097534 100.075951 11073.041016 101.904053 2102.304199 104.307793 1873.229248 116.533546 1737.128418 118.119522 2036.975708 128.070541 84348.460938 139.600708 1887.360962 141.648834 1838.123413 144.080429 2382.243896 145.096298 2256.606445 146.080856 11716.25 148.111633 7626.371094 148.656784 2021.588867 149.0233 21357.894531 154.597702 2129.600586 156.829239 2258.831543 170.080643 3125.395508 171.11203 2827.594727 181.09404 5610.286133 189.060333 5712.591309 189.122833 4421.091797 197.090714 2869.287598 198.075531 5649.149414 215.102448 2895.434814 216.086105 13524.981445 244.080399 3691.550049 261.081329 35949.007812 261.107758 23631.367188 279.091309 15893.460938 279.118103 48919.019531 279.15332 3526.38623 279.159607 2845.090088 END IONS BEGIN IONS TITLE=CCMSLIB00016354984 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-8(14)12-5-3-2-4-6-13-9(11(17)18)7-10(15)16/h9,13H,2-7H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=NKJZUPVHLUMOHO-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:1622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354984 SCANS=11957 53.78392 7842.583984 56.050579 4265.174805 57.456291 2881.330566 58.063278 3163.020752 58.065891 17190.568359 59.076599 2650.55835 59.116348 2594.479492 60.045139 9561.662109 65.285027 8143.149902 70.065903 15464.082031 71.982674 25970.490234 74.024727 4074.036621 76.404259 3400.00415 81.348213 3135.43042 84.081322 534800.5625 85.065323 26162.615234 85.592033 2946.921143 87.982193 10723.485352 88.24926 2973.140137 89.99778 13621.826172 90.055588 4531.037109 92.550598 12255.263672 102.091728 11083.610352 110.096672 531936.125 112.075607 2959.643799 112.112343 31838.818359 113.059967 9090.609375 126.091301 159423.65625 127.113037 4978.719238 127.122917 189880.59375 127.132713 4297.562012 128.070282 7969.514648 128.106674 32492.257812 130.086197 637233.0 138.091309 10621.796875 141.001968 4466.912109 153.138123 6076.04541 154.086243 19877.523438 155.117645 62910.777344 156.10173 643413.8125 156.128036 4075.609375 158.999619 5477.819336 169.133331 28617.011719 171.148849 10068.555664 172.081207 5857.728027 172.09639 119421.453125 172.111511 3347.76123 173.128281 311020.90625 174.112549 7959.547363 178.210281 2940.0979 178.992706 8148.06543 179.996353 5483.078125 180.996674 23147.234375 183.112701 13846.972656 184.979401 6647.260254 190.997955 5234.123047 192.0242 7010.690918 193.005783 4063.142578 197.12825 378834.1875 201.10408 7129.237305 201.123184 153190.34375 202.026611 4736.596191 202.106049 4760.45166 211.99501 38493.785156 215.095886 24503.033203 215.104462 20446.724609 215.138748 3488406.25 215.173111 19065.113281 215.181946 28297.933594 215.193893 8397.585938 219.133575 443780.53125 222.034973 24518.537109 225.122849 81012.984375 243.132874 9355.706055 260.987976 6748.696777 261.052399 6353.339355 261.085541 23078.345703 261.144043 3105710.75 261.201385 23262.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016354985 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-8(14)12-5-3-2-4-6-13-9(11(17)18)7-10(15)16/h9,13H,2-7H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=NKJZUPVHLUMOHO-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:1797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354985 SCANS=11958 50.446049 1576.509521 53.829411 1721.616577 54.947762 1745.881592 58.066231 2484.223877 63.23476 1692.317627 70.065773 2658.755371 72.24472 2434.698975 77.719849 1919.655884 84.081299 45379.050781 84.086067 2633.320312 88.619057 1970.93457 92.553802 2712.529541 96.117531 1897.425171 108.311417 1835.490723 110.096657 38478.59375 112.112419 3900.634033 113.106712 2141.44751 126.07164 3254.717285 126.091164 12245.719727 127.122963 15906.702148 128.107025 3009.648682 130.086197 51850.445312 130.095779 3230.001709 141.102448 3444.263916 144.113159 5619.071777 154.086365 2605.779541 155.117813 5123.583984 156.101669 47221.851562 170.098343 3548.736816 171.149109 4425.687012 172.096756 5791.632812 173.12825 27577.955078 184.133438 3382.501953 184.748001 2026.052124 189.135803 3361.673584 197.109665 3488.448486 197.127777 30886.519531 201.122955 14943.310547 215.138687 279903.28125 216.103043 2969.800049 219.133438 30828.492188 220.066116 5651.070801 225.122849 9204.651367 243.113739 6051.982422 243.169937 2437.272705 261.085205 5293.443359 261.14389 258897.296875 261.178558 12585.948242 END IONS BEGIN IONS TITLE=CCMSLIB00016354986 PEPMASS=261.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-8(14)12-5-3-2-4-6-13-9(11(17)18)7-10(15)16/h9,13H,2-7H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=NKJZUPVHLUMOHO-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354986 SCANS=11959 75.086571 1677.642456 84.081383 24163.541016 92.548561 4358.702637 92.554413 3922.021973 110.091057 1961.946777 110.096832 21346.066406 112.111847 2682.633057 126.091118 8077.748535 127.122726 6637.398926 127.911537 1811.187744 128.106644 2517.710449 130.064819 2385.402344 130.086105 22768.794922 144.112854 4633.666992 144.669907 2174.980225 149.112167 1976.769653 154.085907 2024.801147 155.116791 2292.897949 156.101746 33506.296875 160.060486 3302.646973 171.148026 3982.901611 172.095734 5773.150391 173.128601 16419.066406 189.133896 2841.322998 192.454315 2513.391113 197.128372 16674.236328 201.122833 8235.546875 205.435211 2545.146729 208.122238 1986.442871 215.081146 2706.085449 215.138733 161207.734375 215.154373 2559.256104 215.160355 2688.569824 219.133133 18784.443359 220.082108 2740.616943 220.589737 1947.728394 225.122528 3753.733643 239.561752 2084.070068 261.086792 9239.75293 261.143799 164332.953125 261.179016 4193.296387 END IONS BEGIN IONS TITLE=CCMSLIB00016354987 PEPMASS=283.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O5/c1-8(14)12-5-3-2-4-6-13-9(11(17)18)7-10(15)16/h9,13H,2-7H2,1H3,(H,12,14)(H,15,16)(H,17,18) INCHIAUX=NKJZUPVHLUMOHO-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:1623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354987 SCANS=11960 51.482632 2768.664795 52.775459 5141.354492 54.50985 1992.460083 58.802132 2567.835205 59.8661 2190.887939 62.793812 2440.422852 68.706902 2119.571045 68.962532 2228.401611 70.779984 8180.312988 72.081413 22080.201172 82.83091 2395.843262 88.978378 7962.587891 90.994034 8504.446289 96.068512 4681.581543 109.076241 70137.359375 111.49173 2585.397949 119.552841 2641.533691 124.086853 8918.740234 126.102654 14242.917969 127.123688 3246.249268 131.336502 2624.700195 132.101852 2840.335938 134.093628 5722.777344 149.104523 4582.969727 150.101807 8116.352051 151.084 312786.78125 153.065918 24248.404297 158.963593 10410.893555 166.097321 5608.881836 167.116043 3175.64917 168.113007 55196.351562 169.094269 9552.794922 170.092178 66832.914062 177.100159 18266.125 178.083557 324407.03125 180.112793 15620.910156 186.98439 3807.628418 188.028625 4105.595703 192.062759 4279.902832 193.09491 13612.250977 194.076813 16053.599609 194.093826 20830.064453 200.974487 19512.693359 202.978104 5245.695801 206.092972 2888.175781 207.28656 2576.206787 211.063492 12774.356445 211.104996 1972882.875 211.136734 9145.213867 211.146835 15862.661133 212.073105 4190.76416 212.102692 234067.09375 212.118607 4134.071777 212.991165 4905.022461 214.995377 22866.755859 223.104904 30523.925781 224.103439 109538.570312 237.120529 112442.84375 237.144974 4771.118652 241.114182 40188.226562 242.018036 5164.305176 242.088745 3858.527832 244.017166 16259.328125 254.01799 19843.958984 265.11557 96209.21875 283.060028 20265.078125 283.126007 3408365.75 283.172302 412667.34375 283.210327 7533.747559 END IONS BEGIN IONS TITLE=CCMSLIB00016354988 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-10(8-4-2-1-3-5-8)7-13-9(12(17)18)6-11(15)16/h1-5,9-10,13-14H,6-7H2,(H,15,16)(H,17,18) INCHIAUX=PZXCQTGNZQRXMD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354988 SCANS=11961 52.02343 9936.275391 52.445278 5410.952637 55.793819 6053.833008 58.776329 5795.154785 61.435162 5541.960938 64.606133 5375.1875 77.039513 11927.360352 80.782249 5927.390625 86.537209 6511.371094 90.055344 29024.552734 91.054604 24792.548828 92.548286 11063.507812 92.554321 14233.085938 93.070053 6801.998047 95.049507 31215.125 103.054443 9407.083984 107.050003 22891.482422 119.049248 295388.75 120.057121 10384.575195 121.064812 80428.59375 123.044083 725282.4375 133.052002 23307.898438 134.059982 19531.210938 135.067688 708538.3125 136.075668 117605.414062 137.059036 18905.058594 138.262512 7188.043457 139.285095 7042.532715 145.064743 24414.904297 147.043808 540465.0625 147.08017 17184.167969 151.075195 10048.120117 162.09108 1493119.5 165.054398 1676129.5 173.042755 8038.061035 180.101318 74756.640625 181.27478 7689.357422 208.055328 31713.111328 208.064575 28321.046875 208.096466 5222163.0 208.137894 30025.142578 209.648651 7133.69043 219.049026 20681.585938 254.101761 890618.625 254.189804 17087.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016354989 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-10(8-4-2-1-3-5-8)7-13-9(12(17)18)6-11(15)16/h1-5,9-10,13-14H,6-7H2,(H,15,16)(H,17,18) INCHIAUX=PZXCQTGNZQRXMD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354989 SCANS=11962 52.023491 125629.828125 58.716518 48673.023438 63.329639 48579.300781 63.589588 53837.441406 64.099083 57036.898438 83.137108 63193.121094 88.980881 65082.835938 90.055229 236370.65625 91.054604 135180.5 92.552406 113255.34375 93.070107 66415.921875 95.049599 271459.6875 102.055077 80540.140625 103.054764 127822.945312 104.276558 52293.570312 107.04911 329760.875 109.166367 51409.101562 118.293602 58630.828125 119.040627 121932.601562 119.049232 2802613.5 121.064827 859285.625 123.04406 7414703.0 133.051865 113489.3125 134.059921 247569.109375 135.067688 7454869.0 136.075485 1130921.25 137.059402 206182.625 145.064484 290844.40625 147.043808 5047000.5 147.080185 176874.234375 160.075302 80882.109375 162.091049 16630968.0 162.118362 83439.226562 165.054382 15487820.0 180.101791 686692.8125 191.069809 81396.726562 208.05481 386786.8125 208.096451 54920604.0 208.137222 321818.125 254.101669 9055167.0 END IONS BEGIN IONS TITLE=CCMSLIB00016354990 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-10(8-4-2-1-3-5-8)7-13-9(12(17)18)6-11(15)16/h1-5,9-10,13-14H,6-7H2,(H,15,16)(H,17,18) INCHIAUX=PZXCQTGNZQRXMD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2166 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354990 SCANS=11963 87.057198 2069.913574 89.294731 1772.973633 92.551659 3842.586914 95.049232 3595.200195 105.069344 3327.455566 107.049263 2605.785645 119.04924 28783.208984 121.064629 6218.100098 123.00721 1930.275269 123.044037 74258.1875 128.4702 2010.30542 134.059219 2403.664062 135.067749 43652.769531 136.075424 6474.83252 147.043793 45604.757812 147.080566 2394.812744 151.074768 13023.5625 156.101578 2301.618408 162.077194 3490.826172 162.091064 102042.625 165.054382 157747.640625 173.043915 7241.97168 180.101105 5000.5625 181.07312 2232.467529 183.028839 2854.461426 191.054474 2816.740234 207.971802 16611.693359 208.096451 369815.6875 219.048676 10819.478516 254.101791 87075.976562 254.139969 3595.173828 254.189713 10297.026367 END IONS BEGIN IONS TITLE=CCMSLIB00016354991 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCC(O)c1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO5/c14-10(8-4-2-1-3-5-8)7-13-9(12(17)18)6-11(15)16/h1-5,9-10,13-14H,6-7H2,(H,15,16)(H,17,18) INCHIAUX=PZXCQTGNZQRXMD-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:2270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354991 SCANS=11964 57.283489 5648.50293 69.020264 12211.708984 70.630096 5880.70166 79.852997 5928.51709 81.097847 6912.510742 88.983398 8645.359375 92.54969 12527.894531 92.554398 8315.149414 112.037064 68457.34375 130.272125 7330.028809 138.926437 7389.496582 158.057785 8167.46582 159.041428 12226.547852 160.424301 6799.553223 186.088913 19695.181641 204.06308 71839.984375 230.078339 291615.0625 276.021423 30105.097656 276.034058 28875.992188 276.083679 4643919.0 276.145782 33000.792969 276.164276 13025.294922 294.86496 7060.236816 END IONS BEGIN IONS TITLE=CCMSLIB00016354992 PEPMASS=258.037 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCOP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H12NO8P/c8-5(9)3-4(6(10)11)7-1-2-15-16(12,13)14/h4,7H,1-3H2,(H,8,9)(H,10,11)(H2,12,13,14) INCHIAUX=OQGHYPYHHIYJMP-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch3_P3_F5.mzML:scan:3386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354992 SCANS=11965 61.31057 1896.991577 62.241631 1724.824829 71.365677 1480.52002 93.87648 1693.476929 100.039627 23385.75 102.783096 1816.855713 113.059776 2043.046753 114.054932 13348.191406 114.453697 1944.924072 121.064873 2428.760742 132.064941 3451.882568 142.049789 19012.070312 148.794403 2117.816895 160.060211 105299.90625 160.07103 1945.891357 194.021576 2309.366943 202.153992 1992.405273 205.121872 2540.184082 213.816559 2454.123291 223.131668 3440.851074 223.168503 3060.019531 225.043976 2392.75 241.143738 4713.087891 241.178207 3025.348389 241.215988 3828.684082 247.202179 2197.023926 258.037231 9612.834961 258.24173 9357.488281 258.278809 9661.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016354993 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(C)C(=O)O INCHI=InChI=1S/C14H27NO2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14(16)17/h10-11,13,15H,3-9,12H2,1-2H3,(H,16,17)/b11-10+ INCHIAUX=LWGASAXAYFRABL-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354993 SCANS=11966 55.055111 169146.59375 56.05032 11434.974609 57.070721 33952.527344 57.95726 4029.543701 60.801651 3801.840332 69.070633 241284.53125 69.074448 7605.970703 69.815079 4437.60498 71.086304 54702.675781 74.060822 24102.744141 83.086128 510869.96875 85.101669 19555.021484 87.842667 4260.291504 90.055489 677742.875 92.549507 22308.908203 94.217422 4949.319336 95.085854 7160.98584 97.101624 698939.0625 102.05526 98287.65625 102.061447 7857.727051 111.111427 2840.150391 111.117073 143568.890625 140.319382 5311.739258 171.382843 5163.567383 196.205765 113120.9375 220.778473 5419.331543 242.157837 7261.750977 242.211105 646886.9375 242.243393 5070.094727 242.249512 8587.216797 242.282471 34186.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016354994 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-9-10-13-20-17(19)21-14-11-12-15(18)16(22)23/h9-10,15H,2-8,11-14,18H2,1H3,(H,22,23)(H3,19,20,21)/b10-9+ INCHIAUX=FUPQQZRECYQOJD-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354994 SCANS=11967 52.250252 28484.626953 55.032269 30031.1875 55.055229 359196.65625 60.053349 69685.96875 60.056492 1884379.25 60.059639 60818.964844 69.067093 53344.011719 69.070663 779742.125 70.065903 3479253.25 70.069092 56654.859375 70.458801 37074.945312 71.086143 102924.34375 72.077652 63403.394531 72.081543 1060146.0 81.817703 65171.234375 83.086143 1176622.125 84.081413 339786.65625 84.375816 33988.996094 85.101868 50439.746094 85.942841 37991.523438 87.079697 339755.25 92.552147 204332.125 97.076447 456097.40625 97.095306 82237.078125 97.101624 1399352.625 97.106567 27872.853516 98.060402 272389.84375 99.768066 35673.351562 100.076103 102808.328125 104.928787 50653.328125 110.071564 61365.078125 111.117126 330059.5625 112.087227 2408706.25 112.093323 39916.792969 113.071274 206470.46875 114.055183 768375.0 114.102837 4035347.25 114.108841 85491.5 115.087044 185892.28125 116.070862 5582706.5 116.077347 87322.164062 124.086906 101060.171875 125.090424 54552.679688 127.086487 57174.273438 128.070724 1004406.0 128.080582 38073.5 130.097549 3031489.75 130.105209 39211.132812 130.426132 34459.488281 140.081833 133382.6875 141.065292 98704.148438 156.075836 48828.230469 156.099686 70982.367188 157.108368 46586.910156 158.092316 5283719.5 170.190155 86839.695312 174.111069 1430160.0 175.118942 374918.1875 222.221405 808219.8125 224.214493 91274.4375 224.237015 3626285.0 224.259476 87066.523438 249.23204 59320.488281 250.217361 54952.308594 264.242981 62374.625 266.258606 183658.09375 267.243378 188918.15625 268.226837 9752017.0 281.240417 78145.953125 281.269745 399536.28125 282.252167 93588.710938 283.285034 500285.46875 293.221954 55276.464844 309.264526 793019.5 310.248535 852485.375 327.19397 162878.640625 327.275177 24532380.0 327.339325 144489.9375 327.355316 199847.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016354995 PEPMASS=327.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H34N4O2/c1-2-3-4-5-6-7-8-9-10-13-20-15(16(22)23)12-11-14-21-17(18)19/h9-10,15,20H,2-8,11-14H2,1H3,(H,22,23)(H4,18,19,21)/b10-9+ INCHIAUX=FJKAMOKVDUZCMK-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1127 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354995 SCANS=11968 52.250252 28484.626953 55.032269 30031.1875 55.055229 359196.65625 60.053349 69685.96875 60.056492 1884379.25 60.059639 60818.964844 69.067093 53344.011719 69.070663 779742.125 70.065903 3479253.25 70.069092 56654.859375 70.458801 37074.945312 71.086143 102924.34375 72.077652 63403.394531 72.081543 1060146.0 81.817703 65171.234375 83.086143 1176622.125 84.081413 339786.65625 84.375816 33988.996094 85.101868 50439.746094 85.942841 37991.523438 87.079697 339755.25 92.552147 204332.125 97.076447 456097.40625 97.095306 82237.078125 97.101624 1399352.625 97.106567 27872.853516 98.060402 272389.84375 99.768066 35673.351562 100.076103 102808.328125 104.928787 50653.328125 110.071564 61365.078125 111.117126 330059.5625 112.087227 2408706.25 112.093323 39916.792969 113.071274 206470.46875 114.055183 768375.0 114.102837 4035347.25 114.108841 85491.5 115.087044 185892.28125 116.070862 5582706.5 116.077347 87322.164062 124.086906 101060.171875 125.090424 54552.679688 127.086487 57174.273438 128.070724 1004406.0 128.080582 38073.5 130.097549 3031489.75 130.105209 39211.132812 130.426132 34459.488281 140.081833 133382.6875 141.065292 98704.148438 156.075836 48828.230469 156.099686 70982.367188 157.108368 46586.910156 158.092316 5283719.5 170.190155 86839.695312 174.111069 1430160.0 175.118942 374918.1875 222.221405 808219.8125 224.214493 91274.4375 224.237015 3626285.0 224.259476 87066.523438 249.23204 59320.488281 250.217361 54952.308594 264.242981 62374.625 266.258606 183658.09375 267.243378 188918.15625 268.226837 9752017.0 281.240417 78145.953125 281.269745 399536.28125 282.252167 93588.710938 283.285034 500285.46875 293.221954 55276.464844 309.264526 793019.5 310.248535 852485.375 327.19397 162878.640625 327.275177 24532380.0 327.339325 144489.9375 327.355316 199847.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016354996 PEPMASS=285.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C15H28N2O3/c1-2-3-4-5-6-7-8-9-10-11-17-13(15(19)20)12-14(16)18/h9-10,13,17H,2-8,11-12H2,1H3,(H2,16,18)(H,19,20)/b10-9+ INCHIAUX=JKLRNZXTLHSKRI-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1056 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354996 SCANS=11969 50.199799 2098.212646 55.05513 11489.666992 57.070572 3508.593262 58.986019 2268.725586 60.04504 3800.561035 63.19281 1844.821289 69.070648 17151.238281 70.065628 2545.549805 71.08606 3816.470215 74.024094 6156.895508 77.626297 1853.980225 83.082008 3362.743652 83.086197 41600.375 84.044983 4730.80127 87.05587 47055.664062 88.039902 13751.394531 92.551071 10315.678711 95.085831 4099.707031 96.340843 2321.049316 97.101662 41082.855469 98.060204 2905.869629 101.071533 2018.465088 109.101173 5115.933594 111.117027 9384.737305 114.054977 9421.918945 115.173462 2000.357666 116.034431 10199.282227 117.066353 3484.242676 128.033905 5052.916504 128.070572 46848.910156 129.073898 4362.947266 130.049988 22929.794922 133.060791 145728.515625 133.069336 2229.244629 133.071304 3537.919678 142.049774 11748.230469 142.086075 4872.053223 145.060822 22535.566406 166.422089 2557.480957 170.189758 5010.881836 180.15799 4888.313477 180.1745 160493.703125 180.191223 3917.186523 182.190613 10554.354492 183.173889 2059.317383 198.184555 12525.50293 198.220917 11970.844727 201.339218 1944.279907 204.17366 2053.084717 204.510117 2215.545654 208.056213 2145.225586 208.1698 3021.296875 216.651062 2242.368652 222.184982 9665.895508 226.179947 199694.609375 226.252945 4128.987793 239.211395 36912.007812 240.195908 3871.979736 244.22673 22863.308594 252.275467 2475.964844 267.21405 3792.295898 268.191742 21905.378906 285.217133 301470.46875 285.258118 3826.5979 285.264893 4494.121094 285.33493 3069.587402 END IONS BEGIN IONS TITLE=CCMSLIB00016354997 PEPMASS=286.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO4/c1-2-3-4-5-6-7-8-9-10-11-16-13(15(19)20)12-14(17)18/h9-10,13,16H,2-8,11-12H2,1H3,(H,17,18)(H,19,20)/b10-9+ INCHIAUX=ACRZLSLTKZYYLC-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354997 SCANS=11970 53.67144 8436.682617 54.77808 9543.152344 55.052849 10968.834961 55.05513 578957.0 56.104012 8325.145508 57.07077 97281.796875 59.986752 8907.104492 60.82822 8425.770508 63.312481 8432.420898 67.054939 21246.410156 69.067688 15310.296875 69.070663 769653.3125 70.065857 14171.456055 71.086273 175630.25 74.024353 370455.0 74.028427 19493.013672 78.177261 9983.388672 79.861069 8539.742188 81.070503 23989.509766 83.086159 1443112.875 84.089447 45208.289062 85.101799 51901.460938 86.024277 27104.767578 87.05584 203662.96875 88.039886 1064248.375 88.059196 30991.617188 92.552567 36141.65625 95.085854 29025.324219 97.101646 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PEPMASS=300.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-10-13-17-14(16(20)21)11-12-15(18)19/h9-10,14,17H,2-8,11-13H2,1H3,(H,18,19)(H,20,21)/b10-9+ INCHIAUX=QZSUJSNAYCOZFO-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354998 SCANS=11971 53.039558 4379.790039 55.05513 185787.671875 55.057301 3119.355957 56.050411 3058.35083 57.070801 32658.972656 57.456249 2084.731445 63.559299 2322.687744 65.055763 2836.388672 67.054962 6394.685547 69.070663 265976.21875 70.065971 9213.433594 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3532.423584 171.077301 4332.758789 175.118851 11861.574219 181.25441 2898.432373 187.705566 2941.345215 217.528946 3147.497314 222.221863 29252.912109 229.661484 8027.013672 230.162964 3992.863525 236.199753 6629.794922 237.20314 5258.541992 244.20755 4132.328613 254.210297 91552.710938 254.250656 4405.261719 254.282745 3712.182861 268.226807 216532.75 268.249725 3177.085693 282.205505 4510.756836 283.208893 11488.979492 299.739502 26443.542969 300.144165 7120.071289 300.215881 1169253.625 300.251709 483603.1875 300.28775 20787.041016 300.744843 7015.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016354999 PEPMASS=317.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-10-13-17-14(16(20)21)11-12-15(18)19/h9-10,14,17H,2-8,11-13H2,1H3,(H,18,19)(H,20,21)/b10-9+ INCHIAUX=QZSUJSNAYCOZFO-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016354999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016354999 SCANS=11972 50.898029 45511.847656 55.055111 338586.28125 56.0504 74280.976562 57.070782 82409.367188 60.045292 308232.71875 67.055054 85287.328125 69.070618 679442.0 70.066071 270723.6875 70.06913 44851.507812 70.073967 113144.570312 71.086212 162668.515625 74.024384 159896.109375 79.309517 48552.664062 81.070557 79974.015625 83.086159 1528189.875 84.040253 94676.023438 84.045021 1414373.875 84.081413 85298.171875 84.08947 148303.421875 86.024292 327905.125 86.097076 301812.5625 87.05587 1973894.625 87.060127 30927.970703 87.06134 54930.160156 87.100281 100526.8125 88.039886 3579192.5 89.043381 77130.421875 92.085808 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151.147766 54716.890625 159.076828 100545.640625 170.190002 371813.71875 171.174179 6574769.0 171.195419 94504.945312 180.157944 125741.1875 180.1745 5662142.5 180.190735 150534.6875 182.190567 296252.875 183.17421 79013.1875 198.184906 500182.78125 202.216339 152665.453125 208.168762 77617.515625 222.184052 209378.109375 222.219833 103437.273438 226.179886 8604850.0 238.252136 192038.734375 239.211777 1487968.625 239.255798 1544207.875 240.195709 272966.75 241.227127 87550.546875 254.211792 249938.078125 257.221497 187327.5625 258.206329 247303.6875 267.24295 178983.25 268.163361 92227.273438 268.189972 859503.875 268.22583 306386.5 271.237579 243857.78125 271.282684 445520.53125 282.20578 515925.4375 284.257538 126818.46875 285.216492 10933330.0 285.260925 2686745.0 299.234985 123570.078125 299.26886 333946.625 300.252655 587591.875 317.242676 25947734.0 317.285828 7416137.0 317.319641 192980.796875 317.363129 106001.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355000 PEPMASS=299.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-10-13-18-14(16(20)21)11-12-15(17)19/h9-10,14,18H,2-8,11-13H2,1H3,(H2,17,19)(H,20,21)/b10-9+ INCHIAUX=YDQVWGCWDXMFCP-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:994 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355000 SCANS=11973 55.052559 19033.314453 55.055111 325308.65625 56.05048 24292.259766 57.070709 32897.855469 67.896057 15308.676758 68.050301 27862.130859 69.07061 536670.6875 71.086197 94079.164062 83.086128 863542.8125 83.090179 13923.404297 83.623009 13605.899414 84.044937 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IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCC(=O)O INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13(15)16/h9-10,14H,2-8,11-12H2,1H3,(H,15,16)/b10-9+ INCHIAUX=CQMLDVFKEFPRAN-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:780 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355001 SCANS=11974 55.055069 11116.754883 56.050541 1508.936035 57.070641 7550.132812 58.06588 7719.537109 60.045101 2896.610107 68.507446 1746.623413 69.067703 1835.129883 69.070663 18903.763672 71.086113 7273.465332 74.060806 23584.144531 76.040047 12267.777344 78.717499 1619.920044 81.069939 1889.832275 83.086143 44960.136719 83.886948 1947.906616 84.081261 3667.67334 85.101753 4096.182617 88.039917 28919.810547 92.553726 8780.222656 94.08741 2504.966553 97.101639 49647.800781 98.096611 4730.408203 102.055397 4293.633301 111.117126 10133.402344 112.140106 1720.671509 112.321899 1878.654297 182.190247 42459.0625 196.206284 6064.376465 210.221542 5336.479492 222.783325 2308.306641 228.195999 246369.4375 228.231613 217428.453125 228.266113 36508.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016355002 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCC(=O)O INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13(15)16/h9-10,14H,2-8,11-12H2,1H3,(H,15,16)/b10-9+ INCHIAUX=CQMLDVFKEFPRAN-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355002 SCANS=11975 53.54583 1490.672729 55.05262 3281.441406 55.055099 52345.910156 57.070721 10247.546875 57.073071 1939.250488 58.065739 6878.784668 60.044979 6390.98291 64.830963 1890.896973 66.287209 1586.693237 69.070641 82430.625 71.086212 18656.447266 73.951759 2172.724609 74.060654 2716.079834 76.035553 3853.564209 76.040001 141908.875 76.043793 2475.897461 81.07016 3684.587646 83.086143 166188.796875 84.081512 3598.074707 85.101707 5189.293945 88.039871 48375.207031 92.548767 7533.038574 92.555077 4618.467773 95.086014 3617.60083 97.101631 239882.6875 97.107033 2573.361084 98.096527 4567.025879 111.117126 43537.128906 135.947952 1920.003784 171.174286 2431.579834 182.19014 45235.96875 184.2668 2251.503906 196.205704 8762.167969 228.195648 305552.8125 228.22966 42354.457031 228.268005 45495.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016355003 PEPMASS=327.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C18H34N2O3/c1-4-5-6-7-8-9-10-11-12-13-19-14-16(21)20-17(15(2)3)18(22)23/h11-12,15,17,19H,4-10,13-14H2,1-3H3,(H,20,21)(H,22,23)/b12-11+/t17-/m0/s1 INCHIAUX=HFPDRJNQHQWJFQ-FLVLSHQESA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355003 SCANS=11976 53.039371 4038.704102 55.052551 5161.816895 55.055119 83442.851562 56.050289 4531.852539 57.070721 10745.6875 61.697708 3686.735107 65.856102 3335.438232 67.054962 8531.477539 67.349701 3330.94458 69.067032 7292.31543 69.070618 98057.476562 70.065933 12383.80957 71.086166 16150.155273 72.081497 209624.546875 72.085571 9039.30957 75.582764 3631.743408 76.653488 3702.002197 81.070511 12611.035156 82.066353 5479.020508 82.696541 4140.893555 83.086166 204020.0 84.081398 52024.734375 85.1017 5195.25 95.085838 13688.582031 97.101646 251820.84375 97.106529 3316.741943 98.096542 7972.978027 103.792007 4095.6521 109.101624 7252.010254 111.117188 45207.699219 112.113441 4299.867188 118.086456 688726.0625 118.828827 3938.631836 127.087044 5710.519531 129.102295 1528629.75 129.122055 12150.772461 130.086288 29623.775391 131.495956 5367.710449 141.102219 89644.585938 145.571869 4156.750977 157.08374 8410.662109 157.097046 223093.09375 169.09726 10965.249023 175.107605 1200971.25 175.138885 7068.685059 182.157562 9562.183594 182.190247 1974118.625 182.421402 3919.657715 183.371811 5761.642578 187.10762 104023.148438 281.257812 27554.541016 309.263092 4517.008301 310.250977 6114.422363 327.263855 1221693.0 327.374451 5390.068848 END IONS BEGIN IONS TITLE=CCMSLIB00016355004 PEPMASS=308.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H29N3O2/c1-2-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20-15/h9-10,13-14,16,19H,2-8,11-12H2,1H3,(H,18,20)(H,21,22)/b10-9+ INCHIAUX=AETPCOYAMUVFLJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1157 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355004 SCANS=11977 55.055161 34772.242188 57.07082 3224.159912 57.622391 2365.060547 65.555611 2808.012451 67.054993 15924.34668 69.067093 4719.933105 69.070663 55942.242188 71.086189 10113.138672 73.065536 107821.992188 77.057098 3569.125 81.045601 6833.304688 81.070618 4098.042969 82.053558 7632.06543 83.055992 5931.488281 83.060982 103057.976562 83.086166 81088.65625 84.794868 2392.125 85.101791 3476.688232 92.549118 15618.017578 93.045273 6780.906738 95.060852 108136.820312 95.085701 4594.261719 97.101646 95224.109375 97.106796 2139.348633 107.060913 4933.921387 107.085854 8167.76709 109.101532 44776.714844 110.071571 1001732.25 111.117264 15510.157227 112.087196 32923.394531 121.474091 2503.006836 122.071411 6696.653809 124.077927 4947.511719 124.08709 123346.96875 124.09404 2571.316895 135.092407 3860.106934 135.116867 3798.421387 138.052887 3426.169189 138.06601 7190.260254 138.102509 113353.132812 139.049957 5742.106934 153.127487 11563.267578 155.068802 3409.393555 156.050156 7390.094727 156.076706 1165766.0 164.118835 5154.428223 168.076874 12761.294922 170.190201 4286.535645 180.174652 46543.667969 182.0923 41076.050781 182.190369 34612.691406 217.785919 2690.244385 219.184891 4130.665039 221.134216 2877.302979 226.180145 3372.057861 232.343994 2976.812988 233.201004 49401.339844 245.201111 12759.912109 247.216904 5512.625488 261.778839 2856.672852 262.152466 4507.901367 262.227478 1233219.125 262.284882 8904.120117 264.214844 5522.108398 264.243195 117879.265625 264.265594 3225.028809 290.222168 4825.160156 308.156738 13894.630859 308.203735 59174.738281 308.232727 1792311.75 308.313629 9263.179688 308.328003 42948.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016355005 PEPMASS=308.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C17H29N3O2/c1-2-3-4-5-6-7-8-9-10-11-19-16(17(21)22)12-15-13-18-14-20-15/h9-10,13-14,16,19H,2-8,11-12H2,1H3,(H,18,20)(H,21,22)/b10-9+ INCHIAUX=AETPCOYAMUVFLJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355005 SCANS=11978 53.27734 1772.163696 55.055119 20071.402344 57.070881 2997.898682 60.31757 1857.195923 68.038254 2150.880615 69.070679 36015.882812 69.364761 2267.976074 71.086098 2513.810303 71.401077 2200.567871 83.060997 68756.710938 83.086159 49778.703125 83.727448 2386.519775 84.081398 3135.140625 92.551292 21792.478516 93.045319 4229.132812 95.060867 50524.113281 97.101547 51484.855469 100.665176 2531.547852 103.974457 2483.140869 109.063461 2666.952881 110.071564 511272.75 111.117088 7814.272461 112.087196 23327.925781 122.07103 2921.099121 124.087044 61635.386719 138.065994 2977.971191 138.102524 4197.143555 139.050217 3785.689941 156.076691 473142.8125 158.933853 2910.519043 168.07692 5400.379395 170.19014 4839.430176 180.1745 37507.785156 182.190567 28387.171875 186.994415 2635.422363 192.740509 2442.408936 233.200775 38554.273438 245.201004 6845.283691 247.214783 2882.4104 262.171051 4023.268066 262.227417 813847.25 262.285309 5761.878418 264.243317 78366.046875 285.463593 2665.779297 290.221588 5107.040039 304.618988 3040.350586 308.232697 1085833.125 308.329773 12119.62793 END IONS BEGIN IONS TITLE=CCMSLIB00016355006 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C17H33NO2/c1-4-6-7-8-9-10-11-12-13-14-18-16(17(19)20)15(3)5-2/h12-13,15-16,18H,4-11,14H2,1-3H3,(H,19,20)/b13-12+/t15-,16-/m0/s1 INCHIAUX=ZNUNRLAGPOHGSJ-XADBSNKSSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:499 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355006 SCANS=11979 55.055119 125424.492188 56.145691 2149.391357 57.070728 15917.798828 59.56242 2157.456055 62.217079 2112.858154 67.055153 3436.725098 69.070641 208797.3125 71.063606 4214.524902 71.086304 32719.818359 73.498093 2123.716309 76.039688 2168.874512 81.070503 4450.280273 83.004372 2790.059082 83.086159 344246.78125 84.045227 3869.016113 84.081596 4098.003906 85.101837 11412.382812 86.097 295366.3125 88.040031 19821.875 92.549393 2947.608887 95.086319 7742.695801 97.101639 405997.6875 97.114853 3562.886963 98.096878 64802.085938 100.112534 29048.234375 107.272423 2927.350586 109.101738 3319.077148 111.117119 77667.195312 113.071167 7064.716797 114.074593 2690.326416 116.107224 74653.554688 130.049911 9320.793945 132.101898 301298.96875 140.143478 5587.720703 144.101883 202953.15625 153.640106 2556.77832 166.887466 2561.138916 170.190063 28656.554688 223.016525 2924.31543 223.054993 2688.054688 233.206528 2649.754639 237.475571 2750.874023 238.25264 828830.8125 252.159103 4788.994141 256.263092 4077.776611 284.189117 31085.388672 284.202484 3135.785156 284.224518 52521.199219 284.229584 44598.90625 284.258057 1881649.625 284.310852 6343.185547 284.325684 20807.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016355007 PEPMASS=299.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CCCCN)C(=O)O INCHI=InChI=1S/C17H34N2O2/c1-2-3-4-5-6-7-8-9-12-15-19-16(17(20)21)13-10-11-14-18/h9,12,16,19H,2-8,10-11,13-15,18H2,1H3,(H,20,21)/b12-9+ INCHIAUX=XESLDQKGUIWGDR-FMIVXFBMSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355007 SCANS=11980 51.924641 11186.222656 54.845329 12415.386719 55.05513 308383.8125 56.050468 14080.848633 57.070869 38977.527344 69.070663 532927.75 69.074471 27505.615234 70.065948 39506.855469 71.086304 82315.46875 73.669167 12449.05957 74.816452 12849.660156 82.065742 39611.75 83.082039 17627.496094 83.086151 873683.9375 84.070953 20571.277344 84.081383 3272654.5 85.065247 17786.0 85.101822 18345.03125 86.097054 40476.105469 92.550339 16908.646484 95.085922 22345.984375 97.101631 1044549.125 98.096878 37394.851562 99.092247 20162.164062 100.076431 14096.955078 101.107529 28743.671875 102.091713 50751.222656 111.117126 246588.078125 112.076157 51083.070312 112.087257 20995.166016 114.091629 26602.199219 114.102783 46210.679688 115.087013 56877.679688 116.071114 18042.007812 118.654297 15486.423828 127.086731 141759.890625 128.070648 294661.59375 129.102219 302502.375 130.049728 23879.888672 130.086288 5275296.0 134.837479 13396.02832 142.086411 218176.46875 147.112701 974889.0625 147.12468 32310.320312 158.09256 21871.441406 170.189865 112951.875 199.781891 13441.494141 209.509766 15527.321289 223.109253 14223.396484 236.237 421285.8125 240.196106 57750.074219 253.263351 29795.214844 254.247711 248564.1875 267.242676 93267.492188 268.228302 17332.011719 281.258087 191881.859375 282.197052 21935.269531 282.24231 1462715.75 299.269073 7115512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355008 PEPMASS=299.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCCC(N)C(=O)O INCHI=InChI=1S/C17H34N2O2/c1-2-3-4-5-6-7-8-9-11-14-19-15-12-10-13-16(18)17(20)21/h9,11,16,19H,2-8,10,12-15,18H2,1H3,(H,20,21)/b11-9+ INCHIAUX=UMYMTYGPIWIUPU-PKNBQFBNSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355008 SCANS=11981 51.924641 11186.222656 54.845329 12415.386719 55.05513 308383.8125 56.050468 14080.848633 57.070869 38977.527344 69.070663 532927.75 69.074471 27505.615234 70.065948 39506.855469 71.086304 82315.46875 73.669167 12449.05957 74.816452 12849.660156 82.065742 39611.75 83.082039 17627.496094 83.086151 873683.9375 84.070953 20571.277344 84.081383 3272654.5 85.065247 17786.0 85.101822 18345.03125 86.097054 40476.105469 92.550339 16908.646484 95.085922 22345.984375 97.101631 1044549.125 98.096878 37394.851562 99.092247 20162.164062 100.076431 14096.955078 101.107529 28743.671875 102.091713 50751.222656 111.117126 246588.078125 112.076157 51083.070312 112.087257 20995.166016 114.091629 26602.199219 114.102783 46210.679688 115.087013 56877.679688 116.071114 18042.007812 118.654297 15486.423828 127.086731 141759.890625 128.070648 294661.59375 129.102219 302502.375 130.049728 23879.888672 130.086288 5275296.0 134.837479 13396.02832 142.086411 218176.46875 147.112701 974889.0625 147.12468 32310.320312 158.09256 21871.441406 170.189865 112951.875 199.781891 13441.494141 209.509766 15527.321289 223.109253 14223.396484 236.237 421285.8125 240.196106 57750.074219 253.263351 29795.214844 254.247711 248564.1875 267.242676 93267.492188 268.228302 17332.011719 281.258087 191881.859375 282.197052 21935.269531 282.24231 1462715.75 299.269073 7115512.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355009 PEPMASS=302.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-3-4-5-6-7-8-9-10-11-13-17-15(16(18)19)12-14-20-2/h10-11,15,17H,3-9,12-14H2,1-2H3,(H,18,19)/b11-10+/t15-/m0/s1 INCHIAUX=UTWMLMVLMQVGTA-NKSUMMKUSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355009 SCANS=11982 53.039581 42720.796875 55.052471 58678.085938 55.055111 1193732.125 56.050308 409613.375 57.070709 221186.34375 67.054977 98324.265625 69.070648 2352112.25 70.066223 97130.226562 71.086281 595778.0 72.081512 1981903.125 72.590248 21451.712891 73.011612 58578.945312 75.565689 82305.460938 81.07058 98029.984375 82.06562 80306.523438 83.086143 4577192.0 84.071022 48350.714844 84.081367 8504959.0 85.084312 27613.460938 85.101868 148672.359375 86.091621 68892.507812 86.096977 2573962.5 86.102379 52246.226562 87.026817 62443.65625 88.021858 34563.703125 88.040047 77835.765625 90.033409 40051.597656 90.037712 1792070.375 92.55162 156611.0625 95.085907 215246.25 97.101624 6341783.5 98.060677 27910.558594 98.096939 67271.882812 98.104523 35566.398438 99.02652 28864.144531 100.021561 28203.314453 100.076111 133921.890625 100.112923 44979.640625 101.005943 33005.582031 101.079407 112945.757812 102.023483 105051.976562 102.026917 56317.496094 102.037582 15109452.0 102.051842 85065.765625 102.05571 103139.804688 102.091698 10417549.0 104.045937 37742.738281 104.053162 919713.5 109.101418 78376.945312 111.11129 33397.042969 111.117104 1531687.5 111.124977 57695.738281 113.04213 51992.101562 114.879578 23155.953125 114.980949 25592.679688 116.017052 29426.779297 116.07061 126233.648438 116.107201 80014.070312 117.075012 29208.025391 118.032288 2753752.25 118.040894 65912.78125 118.07428 41241.808594 118.086433 3070977.75 126.12793 73960.640625 127.057701 29386.246094 128.070648 958210.0 129.074219 752649.9375 130.02475 142404.03125 130.032166 7768897.5 130.048813 120714.296875 130.052795 76689.390625 130.059662 83839.039062 130.065903 241600.859375 130.069305 88994.179688 130.077911 954851.625 130.086273 37982884.0 130.102188 137592.4375 130.10672 254777.515625 130.124146 42317.46875 132.047546 57687.082031 132.101974 52393.679688 133.031754 544815.375 140.14296 41777.175781 140.995422 27188.669922 144.084488 49711.820312 144.101654 227822.15625 150.047592 21428.955078 150.058258 725678.0625 151.148315 31540.283203 158.101685 32521.099609 162.057877 29900.408203 168.176407 30979.849609 170.190002 168419.625 171.173981 200029.765625 182.190399 27796.339844 185.189575 32500.880859 191.178329 26240.240234 196.205734 85238.984375 199.151611 111627.148438 208.206177 103128.382812 222.221298 42696.707031 224.237045 8771132.0 225.166794 320388.65625 238.253372 99880.726562 239.219879 39004.511719 242.1745 90332.742188 242.193283 4540614.0 242.244537 167353.09375 252.180267 47192.707031 256.206451 46634.8125 256.263336 1833175.625 265.18985 27850.226562 268.227112 86037.914062 268.537048 30574.298828 269.230225 81335.070312 270.165924 153843.640625 270.189026 6120606.5 270.24231 15364902.0 270.291199 58494.304688 270.30307 108635.492188 274.219452 273829.09375 284.257843 50709.164062 285.225769 85147.492188 302.115326 40497.269531 302.143463 45944.964844 302.156219 44616.015625 302.177277 90947.5625 302.216827 6351089.5 302.268311 34522732.0 302.325928 176795.109375 302.340607 216360.09375 302.360138 78014.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016355010 PEPMASS=302.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-3-4-5-6-7-8-9-10-11-13-17-15(16(18)19)12-14-20-2/h10-11,15,17H,3-9,12-14H2,1-2H3,(H,18,19)/b11-10+/t15-/m0/s1 INCHIAUX=UTWMLMVLMQVGTA-NKSUMMKUSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355010 SCANS=11983 55.055229 24493.955078 57.070789 144964.984375 58.074039 42800.445312 69.07058 49269.753906 71.086281 104847.5625 72.081413 25868.613281 72.089722 28211.841797 73.231163 15903.759766 75.561707 17511.476562 83.086098 85700.609375 84.044983 956954.625 84.050194 25697.425781 84.081367 175510.828125 85.029053 90248.414062 85.042801 24355.550781 85.04837 300172.90625 85.101784 76996.320312 86.032249 15845.37207 86.097008 51504.007812 86.105217 35644.84375 90.037903 33787.828125 92.549538 53380.585938 97.101807 132110.3125 98.060463 899810.9375 99.057549 30116.335938 99.063789 360330.71875 102.037613 357895.25 102.055443 161224.171875 102.091751 167174.015625 103.058884 52279.746094 111.063942 17102.896484 113.040741 16756.705078 113.235542 16923.134766 115.452553 16879.347656 118.032509 46833.664062 118.086479 47367.632812 128.070801 20350.451172 129.074463 19048.773438 130.032837 174203.703125 130.049911 5898611.5 130.086212 624726.6875 130.09407 17541.414062 131.053452 2670071.25 172.20549 75678.148438 173.208923 130083.476562 211.22464 111410.148438 224.236679 187154.921875 238.216324 331323.78125 239.219589 3381099.25 242.193542 127992.578125 255.242477 146326.046875 256.246307 1669326.625 257.229553 101751.140625 270.18866 184966.625 270.242584 363761.0 284.221252 162546.734375 285.224976 7327161.0 285.250427 83948.320312 285.289612 40378.132812 301.863586 16987.359375 302.250763 10209203.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355011 PEPMASS=302.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-3-4-5-6-7-8-9-10-11-13-17-15(16(18)19)12-14-20-2/h10-11,15,17H,3-9,12-14H2,1-2H3,(H,18,19)/b11-10+/t15-/m0/s1 INCHIAUX=UTWMLMVLMQVGTA-NKSUMMKUSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1170 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355011 SCANS=11984 53.278419 6098.940918 53.486382 6603.679199 55.055111 165471.671875 56.050468 51894.492188 57.070862 53264.09375 59.086128 6736.900879 67.055077 31690.666016 69.070686 290571.34375 70.06604 25118.736328 71.086273 77096.421875 72.081551 240328.375 72.085587 14608.180664 75.565933 10993.603516 81.070503 23457.113281 83.086189 528756.0625 84.044937 85240.726562 84.077667 27793.919922 84.081413 1414429.0 85.028954 13547.125977 85.065437 8488.591797 85.079353 15533.298828 85.084709 166560.203125 85.089493 13076.948242 85.101791 36437.792969 86.097038 335130.875 88.040169 21710.744141 90.037804 181676.53125 92.552368 58004.25 95.086082 51777.996094 97.101669 750185.375 98.060547 96911.523438 98.096718 12180.712891 100.076187 15790.709961 102.037621 1679730.625 102.055527 36788.167969 102.086327 13399.293945 102.091743 1161152.125 104.053177 127961.929688 109.101517 15553.279297 111.117142 186901.890625 112.076317 11028.071289 116.070938 33985.585938 116.106956 9576.34082 118.026192 7608.671875 118.032341 327244.65625 118.079498 6601.736816 118.086456 436679.09375 128.070801 140925.40625 129.074295 136850.28125 130.032227 995907.5625 130.049683 326577.03125 130.059708 9016.016602 130.065903 34640.257812 130.069229 12863.202148 130.078171 121505.46875 130.086319 5161227.5 130.101974 28977.095703 130.105957 23665.402344 131.053421 58235.625 131.089767 204918.671875 133.031906 106038.125 144.101929 36094.695312 146.045166 14512.65918 146.654282 8006.55127 148.060287 23810.65625 150.05838 148351.171875 150.818375 8562.200195 153.450928 8128.086426 170.190109 18510.353516 170.612152 8723.578125 170.627075 9719.518555 171.173859 26128.097656 172.205841 57526.15625 173.209854 56554.871094 196.2061 13314.250977 199.151001 17999.464844 208.205414 12328.976562 210.221283 10637.057617 214.511246 10010.200195 224.164505 12842.563477 224.237122 1241297.875 225.166779 38864.804688 238.215988 98885.078125 238.251892 44225.429688 239.221024 64483.0625 239.256165 403962.53125 241.272354 13164.831055 242.167709 18439.568359 242.193298 706652.0 242.211136 18829.605469 242.24678 23784.578125 252.900848 8724.422852 256.226349 471184.96875 256.262665 284372.53125 257.266754 144062.25 268.225983 21884.761719 269.230042 16098.564453 270.189056 963609.5625 270.242493 2499482.75 270.267487 28548.214844 274.219269 43517.78125 284.18457 25657.005859 284.220856 68888.101562 284.280243 61190.039062 285.225037 135914.921875 285.260956 770281.6875 302.208069 717235.4375 302.265411 5527420.0 302.341736 47031.777344 302.35965 30421.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016355012 PEPMASS=285.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CCCN)C(=O)O INCHI=InChI=1S/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-14-18-15(16(19)20)12-11-13-17/h9-10,15,18H,2-8,11-14,17H2,1H3,(H,19,20)/b10-9+ INCHIAUX=YVXQKWLWNIWAFD-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355012 SCANS=11985 51.219662 7318.621582 52.076969 6794.930176 55.052582 8590.963867 55.055168 155924.34375 57.070919 22951.511719 63.299561 7471.289551 67.055443 13121.40332 68.050056 12140.095703 69.067551 5410.835938 69.070633 257290.546875 70.065887 1578212.375 70.068779 29042.888672 71.086288 49845.429688 72.081459 10836.701172 72.391296 7896.57959 73.065567 17551.986328 83.086151 463034.8125 84.081291 27385.029297 85.101784 14965.738281 87.055763 18325.300781 88.075768 10649.026367 92.550507 66529.890625 95.086281 10019.856445 97.076607 22999.367188 97.101639 558627.4375 99.091942 19224.326172 100.075974 19160.095703 104.950211 8825.197266 109.10154 13515.219727 111.117157 134426.578125 114.05513 152733.28125 114.102867 35731.519531 115.086838 842813.0625 116.054024 23600.681641 116.070847 4141850.5 118.382736 8266.28125 127.086868 64420.925781 128.070709 294982.1875 130.086594 16156.339844 133.06076 57097.855469 133.097275 46617.132812 142.050125 12366.956055 159.07576 14533.851562 170.190201 229305.984375 180.17424 12430.158203 222.221344 299699.78125 226.179947 15495.802734 226.252884 66601.179688 239.256378 13201.579102 240.231461 32415.615234 244.226379 22208.185547 267.242859 941522.125 267.272614 20293.1875 268.226807 2629711.25 285.253326 3244945.75 285.303894 54153.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016355013 PEPMASS=285.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCC(N)C(=O)O INCHI=InChI=1S/C16H32N2O2/c1-2-3-4-5-6-7-8-9-10-13-18-14-11-12-15(17)16(19)20/h9-10,15,18H,2-8,11-14,17H2,1H3,(H,19,20)/b10-9+ INCHIAUX=CTYDXBKTNROUGW-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355013 SCANS=11986 51.219662 7318.621582 52.076969 6794.930176 55.052582 8590.963867 55.055168 155924.34375 57.070919 22951.511719 63.299561 7471.289551 67.055443 13121.40332 68.050056 12140.095703 69.067551 5410.835938 69.070633 257290.546875 70.065887 1578212.375 70.068779 29042.888672 71.086288 49845.429688 72.081459 10836.701172 72.391296 7896.57959 73.065567 17551.986328 83.086151 463034.8125 84.081291 27385.029297 85.101784 14965.738281 87.055763 18325.300781 88.075768 10649.026367 92.550507 66529.890625 95.086281 10019.856445 97.076607 22999.367188 97.101639 558627.4375 99.091942 19224.326172 100.075974 19160.095703 104.950211 8825.197266 109.10154 13515.219727 111.117157 134426.578125 114.05513 152733.28125 114.102867 35731.519531 115.086838 842813.0625 116.054024 23600.681641 116.070847 4141850.5 118.382736 8266.28125 127.086868 64420.925781 128.070709 294982.1875 130.086594 16156.339844 133.06076 57097.855469 133.097275 46617.132812 142.050125 12366.956055 159.07576 14533.851562 170.190201 229305.984375 180.17424 12430.158203 222.221344 299699.78125 226.179947 15495.802734 226.252884 66601.179688 239.256378 13201.579102 240.231461 32415.615234 244.226379 22208.185547 267.242859 941522.125 267.272614 20293.1875 268.226807 2629711.25 285.253326 3244945.75 285.303894 54153.070312 END IONS BEGIN IONS TITLE=CCMSLIB00016355014 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-12-15(17)16(18)19/h9-10,15H,2-8,11-14H2,1H3,(H,18,19)/b10-9+ INCHIAUX=FLJSRNBZBZPELG-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355014 SCANS=11987 52.291328 2100.888916 55.052528 3840.841553 55.055141 57303.070312 57.070808 7450.733887 62.383148 1949.804077 65.887306 2365.168213 67.055267 7507.994629 68.050217 5231.67627 69.07061 84160.710938 70.061996 4260.430176 70.06588 109228.226562 71.086243 14799.128906 73.06546 10182.015625 76.173607 2211.532227 81.070343 5476.054688 83.086128 144515.90625 84.081253 5052.444824 85.101822 5557.87207 85.352913 2116.127441 86.027908 2842.911133 92.548477 4742.214355 92.554413 5725.127441 95.086021 5619.779297 97.092331 3497.996582 97.101631 179230.796875 98.096893 31221.078125 100.076073 18338.666016 105.00737 2374.205322 109.101578 4970.394531 111.117081 26731.960938 114.05526 83640.921875 116.070831 379159.09375 128.070663 195364.875 222.1996 7545.099121 222.221283 188220.5 236.237015 3132.23877 268.168427 12012.466797 268.179657 13985.932617 268.226807 1864032.375 268.272736 10490.293945 268.287537 9681.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016355015 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C16H29NO2/c1-2-3-4-5-6-7-8-9-10-13-17-14-11-12-15(17)16(18)19/h9-10,15H,2-8,11-14H2,1H3,(H,18,19)/b10-9+ INCHIAUX=FLJSRNBZBZPELG-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:555 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355015 SCANS=11988 53.03912 10254.264648 54.556221 10597.797852 55.052559 25912.734375 55.055119 400374.5 55.05777 20694.158203 56.18169 9916.751953 57.070671 53786.617188 61.84626 12224.199219 67.055527 29654.322266 68.050232 29918.626953 69.070648 588754.0 70.060066 14415.401367 70.065903 789602.75 70.068916 13296.580078 70.273537 10712.834961 71.086327 106519.140625 71.261833 12614.75293 78.732803 11753.042969 83.086151 955474.3125 84.081306 36549.488281 85.101624 37559.148438 92.551376 76445.84375 95.086037 19506.617188 97.092422 17585.40625 97.101639 1092934.0 98.096268 13117.733398 100.076103 129696.460938 111.117104 202241.96875 114.047203 27534.21875 114.055206 551232.75 116.070839 2493277.5 128.070663 1260310.5 222.22139 1300171.125 268.167694 68700.65625 268.226807 11572451.0 268.273224 57160.839844 268.287079 79969.851562 279.997925 13294.306641 END IONS BEGIN IONS TITLE=CCMSLIB00016355016 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CO)C(=O)O INCHI=InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-9-10-11-15-13(12-16)14(17)18/h9-10,13,15-16H,2-8,11-12H2,1H3,(H,17,18)/b10-9+ INCHIAUX=UMGCPRVOEODICH-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:1048 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355016 SCANS=11989 52.134769 1701.718628 55.055099 34884.148438 56.560181 1644.146851 57.070511 5762.833496 60.042351 3469.489746 60.045219 39876.675781 62.280891 1784.174683 65.952301 1855.500488 69.067192 3301.539795 69.07061 49822.199219 71.086258 10074.875 72.044983 3318.001221 74.060493 2586.39917 77.654572 2037.309204 81.698647 1725.489624 83.086143 94166.757812 86.060219 2294.841553 86.096764 3032.747803 88.03997 17197.457031 88.075653 2070.276611 89.498596 2049.604004 90.055313 2953.700195 91.822502 1780.126343 92.55146 14165.086914 95.085693 3645.82666 97.101601 127276.265625 102.055 3454.998291 106.050194 169383.203125 106.056633 3005.102783 110.366226 1874.940308 111.11705 27658.033203 118.050003 30277.958984 143.07962 1933.412109 149.102921 2008.128052 168.17392 3616.696289 210.22052 4779.693848 212.201401 16994.205078 212.236877 15426.208984 214.179794 8531.676758 240.195038 7793.296387 258.205597 197327.25 258.246368 26762.763672 258.277924 5749.95459 END IONS BEGIN IONS TITLE=CCMSLIB00016355017 PEPMASS=272.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(C(=O)O)C(C)O INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-16-14(13(2)17)15(18)19/h10-11,13-14,16-17H,3-9,12H2,1-2H3,(H,18,19)/b11-10+ INCHIAUX=UTYCOPQBSIYBFZ-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:797 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355017 SCANS=11990 55.055119 165955.390625 55.057419 2666.00293 56.05035 18916.734375 57.068691 2824.27417 57.070808 28466.654297 67.055107 6981.998047 69.070648 245201.96875 70.065887 7317.277832 71.086243 48974.0625 72.081451 9144.433594 74.056519 5958.801758 74.060753 150503.578125 81.070427 9340.310547 83.086143 442018.90625 84.045303 3276.207764 85.101807 15107.298828 86.060623 34486.4375 86.096893 4454.55957 88.039787 19083.234375 92.552597 13777.673828 95.085983 8946.900391 96.080856 3667.21582 97.101624 593527.625 101.071381 28152.003906 102.048149 3719.137207 102.055321 206696.5 102.062286 5845.191406 104.071213 18400.947266 109.101357 6107.966797 111.111504 2741.371826 111.117104 123441.601562 111.124939 4827.194336 112.087173 10559.483398 120.065697 639147.0 132.065475 172909.28125 132.080597 5411.03418 134.872177 3861.263916 156.102112 6749.661621 160.610367 3878.354492 170.141876 12257.349609 171.174194 18232.048828 171.187042 3515.534912 208.205154 19752.244141 210.222321 3545.19165 226.217575 109290.414062 226.252609 337820.125 228.195801 19055.484375 236.19986 8565.174805 244.208862 59576.160156 254.211182 130698.460938 272.143372 6460.04248 272.221893 1501604.0 272.257172 269236.0 272.284546 10183.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016355018 PEPMASS=357.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C22H32N2O2/c1-2-3-4-5-6-7-8-9-12-15-23-21(22(25)26)16-18-17-24-20-14-11-10-13-19(18)20/h9-14,17,21,23-24H,2-8,15-16H2,1H3,(H,25,26)/b12-9+ INCHIAUX=UAACAVLEDLUYNT-FMIVXFBMSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355018 SCANS=11991 55.05513 23475.744141 57.070709 2695.394531 58.70414 2682.347168 67.016998 2632.195557 67.054909 3561.205322 68.05024 2847.73291 69.070671 36800.804688 70.065872 6676.070312 71.086067 7091.761719 74.024223 8686.708008 74.616737 2501.265137 81.070351 5106.047852 82.065773 4957.335938 83.086166 61596.121094 84.054329 2894.878662 88.039917 10763.97168 91.054993 3789.154541 92.551933 4504.258301 95.085876 6543.23877 97.1017 82114.851562 111.117149 15178.742188 113.334427 2816.835938 115.054222 4359.994629 117.057632 7933.576172 118.065292 34420.550781 128.070541 10829.954102 130.050583 4216.76416 130.06517 172903.6875 132.080811 1265849.0 142.065125 7973.274902 143.073334 7769.744629 144.080765 159306.125 146.060013 544324.9375 146.084473 4346.723633 152.143387 3363.354248 156.080826 6648.311523 157.075882 10422.483398 158.059982 52642.660156 159.091324 26383.126953 160.075211 7765.774414 163.148346 4413.944336 168.080566 16666.005859 170.059799 39829.96875 170.096512 3376.390869 170.19014 36156.558594 173.07106 4844.77002 180.174561 449876.78125 182.096634 11550.981445 182.190277 20931.519531 184.205994 13382.635742 185.070847 9064.097656 185.208893 13808.984375 187.086426 35378.152344 188.03656 7900.810547 188.043289 7849.687012 188.070496 1611738.875 188.105286 11098.853516 198.185394 27221.9375 200.070267 7641.956543 200.684982 3141.153564 202.086212 10565.919922 203.08075 7303.838867 205.096893 42407.371094 208.169296 8056.333984 217.097443 11753.829102 226.156677 6678.374023 226.179932 380413.53125 226.252121 4016.491455 228.101776 8458.275391 228.19606 14924.613281 242.117538 3317.049072 262.234467 3402.584473 268.205719 7971.914062 280.205933 17524.066406 282.221954 4693.958008 284.236298 11810.243164 294.221954 19386.207031 298.215729 13696.398438 311.247925 55241.4375 322.217316 5473.622559 325.227325 8125.862305 325.365875 15269.232422 329.257904 18519.658203 340.226746 231315.453125 357.253296 794184.125 357.349945 5371.177246 357.391479 62462.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016355019 PEPMASS=334.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-9-10-15-21-19(20(23)24)16-17-11-13-18(22)14-12-17/h9-14,19,21-22H,2-8,15-16H2,1H3,(H,23,24)/b10-9+ INCHIAUX=XESMLAQVDDZYPJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355019 SCANS=11992 53.039459 41738.464844 55.052639 61592.648438 55.05513 984797.0 55.482269 29183.8125 56.93034 25184.457031 57.070591 111568.710938 59.196548 29884.849609 67.055023 31539.90625 69.070663 1299638.375 69.07444 64253.8125 71.086327 252681.125 81.070198 38888.957031 83.086151 2219162.75 85.101624 95500.851562 88.039864 513831.0625 89.654404 29585.171875 90.020332 33885.589844 91.054733 37087.0 92.552719 121676.234375 95.085983 48336.761719 97.101631 2793385.5 97.10688 27043.119141 102.037537 107138.171875 104.101013 31211.841797 107.049538 70234.53125 111.117157 566343.3125 114.055 41522.101562 119.049263 540279.25 121.064667 73329.132812 123.044151 1159381.625 133.032196 174938.453125 133.064636 44692.648438 134.062561 43874.347656 136.075623 4584317.0 144.046829 38868.285156 145.064728 66677.515625 145.425201 37032.273438 147.03241 69042.851562 147.043945 1017929.875 148.075592 794411.0 148.087097 47176.496094 150.058746 92674.421875 162.058075 672743.6875 165.05455 6955688.0 170.189621 206569.9375 177.054413 52428.699219 179.070038 58547.960938 180.065979 78551.445312 182.081085 5429425.0 194.081238 363119.03125 242.193985 60205.773438 243.669235 36937.492188 256.208527 93515.703125 271.207428 51264.085938 275.199463 90970.648438 288.231903 1194725.625 288.263428 71468.992188 302.2146 525348.25 316.229095 50016.078125 317.210663 123153.515625 334.23764 7051673.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355020 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19/h11-12,14-15,17H,4-10,13H2,1-3H3,(H,18,19)/b12-11+ INCHIAUX=GPUVFWZTQJQGPH-VAWYXSNFSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355020 SCANS=11993 55.055099 315318.96875 56.058479 74295.179688 56.790791 31017.25 57.068642 33113.542969 57.070889 135465.765625 66.336311 30165.78125 67.559174 133864.828125 69.070641 578861.6875 70.062561 44154.0 70.065857 730642.9375 71.086243 206852.59375 72.077766 52062.0625 72.081497 763355.4375 77.736343 31343.027344 83.086166 906581.625 84.076218 36438.773438 84.081352 754579.375 85.101677 76785.851562 86.096703 38062.164062 90.037613 121472.375 97.095284 78883.703125 97.10157 1348661.125 98.096008 34006.589844 99.356003 35158.617188 100.11235 56591.613281 102.037491 170508.28125 102.091614 77925.78125 109.101257 45337.675781 111.117012 222050.9375 116.070801 484079.84375 118.032402 167413.53125 118.07972 36070.453125 118.086357 1488607.375 128.070679 41801.152344 130.031982 72928.609375 130.086029 119828.6875 137.380051 36139.667969 224.178284 83548.546875 224.191422 260030.8125 224.200485 198187.984375 224.236969 31650332.0 224.273605 168587.765625 224.28273 212340.421875 224.309509 69975.140625 224.337158 36149.492188 238.251801 42369.28125 242.193298 566974.5625 270.127625 68019.671875 270.163055 142291.8125 270.193695 838242.5625 270.242371 65284556.0 270.290619 251004.421875 270.303406 450571.65625 270.338104 79815.195312 272.409882 52494.453125 288.3797 37577.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016355021 PEPMASS=270.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C16H31NO2/c1-4-5-6-7-8-9-10-11-12-13-17-15(14(2)3)16(18)19/h11-12,14-15,17H,4-10,13H2,1-3H3,(H,18,19)/b12-11+ INCHIAUX=GPUVFWZTQJQGPH-VAWYXSNFSA-N PUBMED=trans-2-Undecenal_Amine_batch1_P1_B7.mzML:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355021 SCANS=11994 50.331139 44286.824219 50.55933 49582.011719 55.054871 63938.558594 56.058441 115546.78125 57.06868 61008.863281 57.071171 156007.65625 67.559151 195331.46875 70.062492 55742.921875 70.065826 1099987.5 71.086143 186939.953125 72.081238 76189.429688 83.085983 162584.15625 84.076851 93032.960938 84.081413 1208963.0 85.102158 57381.246094 92.550468 196002.3125 97.101486 142012.375 109.291733 55408.988281 114.055763 93156.640625 116.07074 698359.375 118.086273 184520.171875 130.086411 104643.976562 185.930115 62192.59375 224.178055 124412.1875 224.191483 334656.03125 224.200562 327012.125 224.237015 49786340.0 224.273529 282702.125 224.282761 389445.96875 242.506927 59414.570312 268.112305 84867.0 270.147675 122852.601562 270.164856 208859.5625 270.182159 728310.375 270.194 647984.5 270.242432 101837472.0 270.290649 513062.96875 270.303131 726235.25 270.320618 255521.78125 270.355103 116062.21875 272.40271 110061.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016355022 PEPMASS=256.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCP(=O)(O)O)C(=O)O INCHI=InChI=1S/C7H14NO7P/c9-6(10)2-1-5(7(11)12)8-3-4-16(13,14)15/h5,8H,1-4H2,(H,9,10)(H,11,12)(H2,13,14,15) INCHIAUX=ZKGBKKQREXAQFE-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2983 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355022 SCANS=11995 51.826309 1604.49939 87.657967 2096.759766 91.054871 3594.140137 92.5494 4345.077148 92.554489 2485.792969 101.899696 1753.78418 105.070343 2750.060303 107.457451 2164.019287 109.004799 4601.34375 115.391632 2310.656982 116.924591 1856.717651 121.064957 4199.666016 122.813339 1794.813721 123.730743 2727.388672 126.031578 3613.752197 126.590363 2369.219238 141.69693 1831.510376 148.043579 1955.717529 164.046921 44300.074219 173.983917 2670.669678 174.031265 11785.598633 178.096603 2380.309082 192.04187 220633.0625 210.024277 2883.202637 210.052582 29035.361328 210.125885 5983.953613 220.03685 5965.737793 224.102554 4575.946777 238.026794 2490.339111 238.047119 111148.742188 238.065414 3935.33667 238.117813 5285.951172 238.191132 2314.4021 256.030182 2557.021729 256.055054 2994.579346 256.169189 6860.766113 256.200378 2846.713379 256.226776 7961.385742 256.264343 4122.311035 256.299408 26992.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016355023 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-10(16)7-6-9(12(17)18)14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=NTQCZYMXTBKVAT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355023 SCANS=11996 59.02198 2471.825928 77.03933 3528.959473 79.05484 56922.5625 84.039772 3179.232666 84.044983 100257.125 85.028793 5660.597168 88.929497 2181.574219 92.552994 5911.243164 95.049553 14127.50293 101.001106 2523.618896 102.055298 100613.609375 106.065483 21846.765625 107.049438 193113.578125 121.064934 3152.049561 129.070038 3446.343506 130.035721 3297.895752 130.049866 212264.046875 131.033859 5985.944824 135.043976 997755.0 135.065277 8445.09082 144.080719 66388.570312 146.096237 16596.126953 148.060272 702820.8125 148.084824 3487.646973 152.070389 32311.380859 153.054184 13640.985352 168.064835 3549.421875 172.075455 79300.804688 176.071228 2585.446777 190.072266 3324.866699 190.08606 204733.4375 197.994461 2539.952148 218.080902 554614.5625 236.042023 6759.737305 236.0914 996864.8125 246.076202 6123.824219 264.086761 3783.335205 282.096863 464623.25 282.161591 3191.344727 282.220154 3295.453857 282.314209 3451.725586 END IONS BEGIN IONS TITLE=CCMSLIB00016355024 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-10(16)7-6-9(12(17)18)14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=NTQCZYMXTBKVAT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:3096 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355024 SCANS=11997 52.004082 2093.799805 57.05867 2323.337646 57.784168 2520.11792 60.83147 2353.602783 62.00518 7875.415039 73.505943 2317.22998 79.054878 39389.25 80.445793 2555.605225 82.132004 2411.427734 84.044983 59571.382812 84.767471 2678.421875 85.029037 6396.210938 92.548347 7696.737305 92.554863 8810.894531 95.049553 8692.432617 99.117813 3050.633545 102.055283 57076.667969 106.065727 15206.820312 107.049431 131654.984375 107.055389 2537.519775 122.026802 3310.515137 130.049835 136910.5 131.033707 5563.564453 135.043991 645432.9375 139.029999 3418.661621 144.080566 41052.449219 145.049515 3931.637939 146.096436 8156.974609 148.060287 428155.34375 151.673233 2557.998535 152.024841 4582.743652 152.037338 115360.84375 152.070312 15996.963867 153.042068 3350.314209 153.054886 9417.333008 158.043533 2940.704102 166.053177 75783.804688 172.075409 55443.929688 190.071503 2099.13501 190.08606 128795.539062 218.080963 361774.4375 236.091507 614496.5625 247.943008 4789.677246 247.971466 19961.683594 248.025375 3364371.75 248.078812 21633.535156 249.027863 153820.0625 251.027206 2654.299561 264.086761 4599.396973 265.05188 117037.671875 266.054932 5316.57959 282.01062 8162.884766 282.096832 325159.8125 282.128326 7764.173828 END IONS BEGIN IONS TITLE=CCMSLIB00016355025 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-10(16)7-6-9(12(17)18)14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=NTQCZYMXTBKVAT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2716 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355025 SCANS=11998 58.965328 1902.383545 59.022079 2458.397949 66.484779 2142.85498 77.039513 3531.687988 79.054848 48462.351562 80.859581 2418.427002 84.044991 102656.71875 84.04937 1987.521973 84.050201 3388.512451 85.028923 7281.416016 91.054802 2324.625244 92.554321 6765.984375 95.049492 14635.762695 102.055344 100466.046875 102.060318 1632.258789 106.065567 19615.097656 107.049431 189762.640625 107.060097 3785.519775 121.487503 2849.166748 129.069977 4647.902344 130.049881 217848.140625 130.064285 4473.202148 131.033829 7048.020508 135.043976 975129.4375 135.065262 8803.541016 135.139465 3094.921143 144.080582 61207.648438 146.096649 13874.181641 148.060272 700724.5 152.070328 22764.765625 153.055054 13112.726562 157.064529 3424.338135 172.075409 75047.09375 173.142929 2760.13916 176.07019 3116.694092 190.08609 214857.921875 218.080933 517814.3125 236.091431 1008622.125 264.085815 6782.901855 282.096802 500346.21875 282.218872 5323.935059 END IONS BEGIN IONS TITLE=CCMSLIB00016355026 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-10(16)7-6-9(12(17)18)14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=NTQCZYMXTBKVAT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355026 SCANS=11999 51.25272 1889.233276 64.289902 1873.240356 67.012917 1875.051514 68.172127 1900.544922 71.924896 1762.260986 71.954224 2087.774414 82.936142 2017.559326 87.860023 2049.588379 89.679153 2339.144775 92.550499 10773.873047 106.958023 2084.560547 108.664108 2263.377686 120.447639 2107.453369 123.367599 2470.77832 131.128464 2058.84375 137.059601 82040.179688 137.070145 4312.777344 142.863907 1895.333374 146.044159 2555.767578 161.059906 2369.961182 173.059753 4921.300781 183.426559 2133.595459 189.054764 4607.04834 190.085739 2989.900635 214.006195 4489.768066 214.990799 4607.639648 218.080917 213623.640625 219.065231 10622.162109 220.095551 3479.091797 236.091415 379782.5625 246.075226 3621.282471 264.086243 77302.914062 282.096832 422409.9375 282.314301 2903.699463 END IONS BEGIN IONS TITLE=CCMSLIB00016355027 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-10(16)7-6-9(12(17)18)14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=NTQCZYMXTBKVAT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355027 SCANS=12000 68.839989 1833.56665 72.103416 2158.69873 78.704521 2006.66333 79.054947 4764.476562 84.044823 7095.782227 92.552849 2035.630981 99.833344 1802.884399 102.055183 7127.098633 107.049591 17359.201172 116.381104 1805.602295 130.049973 14613.570312 135.033401 2606.354736 135.043945 85764.640625 144.080521 3444.139648 148.049118 4281.404297 148.060318 57359.507812 148.07225 2568.281006 152.070053 2559.014404 161.13588 1984.11731 172.075592 4446.09668 190.086182 16462.371094 201.825302 2003.424561 206.22467 2198.789795 218.080933 56658.722656 236.091476 61454.875 282.097168 36406.894531 282.313904 5548.183594 END IONS BEGIN IONS TITLE=CCMSLIB00016355028 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(C(=O)O)c1ccccc1)C(=O)O INCHI=InChI=1S/C13H15NO6/c15-10(16)7-6-9(12(17)18)14-11(13(19)20)8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=NTQCZYMXTBKVAT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2664 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355028 SCANS=12001 52.095551 1618.664795 60.769291 1918.407227 90.464142 2002.328125 92.553291 4922.716797 105.070183 14890.072266 111.117241 4462.385254 129.031021 2646.751221 141.804413 2107.474854 144.081055 4303.761719 152.031647 74197.9375 157.026184 4423.104004 164.398407 2110.1604 166.812012 1942.147705 170.04216 194132.28125 182.533875 2148.311279 222.218781 2499.748047 232.065689 2154.815918 286.067505 22580.087891 304.078491 79510.242188 304.269226 5300.787598 304.300079 31649.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016355029 PEPMASS=357.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H16N2O9/c17-11-3-1-7(6-10(11)16(24)25)5-9(14(22)23)15-8(13(20)21)2-4-12(18)19/h1,3,6,8-9,15,17H,2,4-5H2,(H,18,19)(H,20,21)(H,22,23)/t8?,9-/m0/s1 INCHIAUX=MOBVCKZJYKMYBQ-GKAPJAKFSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:4718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355029 SCANS=12002 53.680561 1937.437134 55.307899 1905.403076 56.68943 1936.647095 68.332253 2031.455688 84.045029 17664.945312 85.028847 9152.416992 89.060204 4950.516602 92.552452 13284.898438 96.044212 2181.398193 102.055359 3622.067871 107.085487 2343.770752 131.033783 3653.708252 133.086212 4399.234375 149.024445 2435.276611 152.034668 6877.807617 164.034866 3367.866455 168.029312 6746.830078 172.142456 2289.262207 180.052826 4688.716797 181.060349 26243.25 184.91243 2642.41626 201.065552 5517.612305 202.036407 3491.097656 210.039627 3377.920166 212.058182 13510.243164 217.177277 2206.173584 219.076508 5322.652344 219.17366 2555.082031 227.066238 4847.496582 227.84523 2296.926514 229.060196 23948.25 247.044922 3350.985596 247.052231 2298.982666 247.070862 100445.515625 258.062958 9489.944336 265.081421 67767.515625 275.06546 7905.456543 293.076233 194020.09375 311.086731 168233.75 314.794373 2416.5979 340.256836 3682.791992 357.092499 45383.460938 357.195984 8057.626953 357.319031 17949.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016355030 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(CCC(=O)O)C(=O)O)c2c1 INCHI=InChI=1S/C16H20N2O5/c1-23-11-2-3-13-12(8-11)10(9-18-13)6-7-17-14(16(21)22)4-5-15(19)20/h2-3,8-9,14,17-18H,4-7H2,1H3,(H,19,20)(H,21,22) INCHIAUX=JDOQXUKEEJOXLN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355030 SCANS=12003 55.576488 8646.298828 56.80299 9090.051758 59.41769 9750.426758 65.692993 8455.792969 65.746094 9001.202148 70.167137 7823.783203 71.982719 51220.203125 73.230881 11907.598633 75.94062 8894.931641 86.015228 21928.410156 90.977051 21068.154297 92.550331 42464.847656 109.265282 9933.494141 114.055153 55020.496094 117.457626 9374.693359 130.065109 15301.275391 131.072876 13605.075195 142.049866 36260.617188 143.072937 42543.304688 147.080185 14530.029297 148.075577 51230.328125 159.067749 182975.40625 160.060379 110920.5625 160.075531 193853.015625 162.091187 434125.40625 174.051773 17258.167969 174.059402 56454.167969 174.091125 8158568.0 174.121902 43888.890625 174.156921 9936.462891 207.956696 29203.451172 221.970215 9933.90625 321.143646 417679.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016355031 PEPMASS=343.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(CCC(=O)O)C(=O)O)c2c1 INCHI=InChI=1S/C16H20N2O5/c1-23-11-2-3-13-12(8-11)10(9-18-13)6-7-17-14(16(21)22)4-5-15(19)20/h2-3,8-9,14,17-18H,4-7H2,1H3,(H,19,20)(H,21,22) INCHIAUX=JDOQXUKEEJOXLN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355031 SCANS=12004 51.935459 2238.596191 52.242001 2277.931641 56.617619 2703.688965 63.552681 2306.574463 66.931847 2524.417725 71.982773 73368.578125 71.986557 4178.693359 81.27845 8036.926758 86.01004 7275.427246 86.015404 173927.96875 86.060028 2995.644287 90.977127 147133.4375 90.982742 7239.703613 92.550262 2967.92334 95.656113 2747.637939 130.652512 2577.413086 137.059784 15014.231445 138.052368 15331.023438 152.031464 41339.617188 152.041641 3756.908447 153.015747 4380.55127 153.281387 2943.209229 154.001785 4419.535645 154.086227 7718.806641 158.963867 48569.980469 160.076279 3289.73291 170.042145 54990.585938 170.055573 3666.5625 174.091064 98868.484375 176.066269 32942.074219 182.042099 41667.417969 182.057602 3801.427246 207.021973 3589.05249 207.956726 69696.875 213.099731 25984.150391 215.096756 3646.257324 216.994781 8635.083984 221.988708 18591.849609 236.91507 3077.787842 246.08551 4042.873535 253.130859 11348.149414 265.988525 5940.064453 266.102722 3958.950439 281.125122 10669.772461 283.351624 2963.956543 297.120087 35881.523438 325.115234 1716791.75 325.193848 10825.913086 343.081024 3691.874023 343.125671 217238.984375 343.168884 5809.47168 END IONS BEGIN IONS TITLE=CCMSLIB00016355032 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c11-5-1-2-6-13-10(12)14-7(9(17)18)3-4-8(15)16/h7H,1-6,11H2,(H,15,16)(H,17,18)(H3,12,13,14) INCHIAUX=QDZZSKRYNFYJKG-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355032 SCANS=12005 60.056301 7924.719238 63.397362 1846.366333 68.044243 1648.651611 68.835243 1986.634644 71.217278 1668.38855 72.081642 10281.865234 84.081657 3966.855713 86.097076 2232.449951 92.552208 9391.259766 97.076424 6591.754395 98.401428 2169.774658 100.111961 2037.22229 112.112389 3871.554932 114.055428 5178.97168 114.102867 77177.4375 116.081833 4857.153809 122.072159 3006.107666 122.096626 4235.135742 126.031067 4719.453613 126.103073 4257.05127 130.050156 2003.547363 130.06546 2540.1521 130.086685 2504.549561 131.129333 18267.447266 132.080887 2252.634521 140.071014 5057.597168 142.049789 12310.09668 144.081039 11410.176758 144.113007 51022.851562 145.144669 2989.173828 155.117294 3013.28833 156.101944 45877.585938 168.064972 5025.802734 171.160599 2523.78833 172.108002 2130.832275 174.09111 7554.233887 183.112793 22569.865234 184.096695 82971.164062 184.113266 3493.374023 186.075729 19257.458984 188.126816 4319.04248 189.134476 35832.183594 198.12439 5073.885254 199.107483 10247.866211 201.123184 9780.97168 202.107346 56246.234375 217.149811 4618.174805 226.118378 40722.929688 227.101074 4571.390137 243.144989 169652.078125 244.128189 10028.325195 261.155579 208719.65625 261.197601 3200.502197 261.240692 2801.337402 END IONS BEGIN IONS TITLE=CCMSLIB00016355033 PEPMASS=261.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H20N4O4/c11-10(12)14-6-2-1-5-13-7(9(17)18)3-4-8(15)16/h7,13H,1-6H2,(H,15,16)(H,17,18)(H4,11,12,14) INCHIAUX=IEOWRDSIIKOSQL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1759 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355033 SCANS=12006 60.056301 7924.719238 63.397362 1846.366333 68.044243 1648.651611 68.835243 1986.634644 71.217278 1668.38855 72.081642 10281.865234 84.081657 3966.855713 86.097076 2232.449951 92.552208 9391.259766 97.076424 6591.754395 98.401428 2169.774658 100.111961 2037.22229 112.112389 3871.554932 114.055428 5178.97168 114.102867 77177.4375 116.081833 4857.153809 122.072159 3006.107666 122.096626 4235.135742 126.031067 4719.453613 126.103073 4257.05127 130.050156 2003.547363 130.06546 2540.1521 130.086685 2504.549561 131.129333 18267.447266 132.080887 2252.634521 140.071014 5057.597168 142.049789 12310.09668 144.081039 11410.176758 144.113007 51022.851562 145.144669 2989.173828 155.117294 3013.28833 156.101944 45877.585938 168.064972 5025.802734 171.160599 2523.78833 172.108002 2130.832275 174.09111 7554.233887 183.112793 22569.865234 184.096695 82971.164062 184.113266 3493.374023 186.075729 19257.458984 188.126816 4319.04248 189.134476 35832.183594 198.12439 5073.885254 199.107483 10247.866211 201.123184 9780.97168 202.107346 56246.234375 217.149811 4618.174805 226.118378 40722.929688 227.101074 4571.390137 243.144989 169652.078125 244.128189 10028.325195 261.155579 208719.65625 261.197601 3200.502197 261.240692 2801.337402 END IONS BEGIN IONS TITLE=CCMSLIB00016355034 PEPMASS=307.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O7/c11-5(8(17)18)3-4-21-14-10(12)13-6(9(19)20)1-2-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1 INCHIAUX=QVEDWIYDEQZZLW-ZBHICJROSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355034 SCANS=12007 50.814041 2386.233398 50.90472 2562.748779 53.517189 2758.306396 55.507809 2712.440918 57.4729 2954.180664 58.04089 9495.720703 59.55901 3148.812988 60.05648 24096.847656 68.137672 2827.358887 72.04509 71381.703125 74.060707 8745.068359 76.044853 3830.935791 76.051239 247180.984375 76.057533 4522.978516 84.045052 19375.125 84.056412 2931.153564 85.028877 3002.696289 90.97731 6060.804688 92.552383 7588.071289 94.065514 7005.661133 95.548622 3160.269775 100.979729 3212.512939 102.055527 6958.481445 102.066399 10339.756836 105.451012 2777.859863 112.051086 3399.744873 114.055344 5284.496582 116.073593 5331.828613 116.082062 110745.992188 118.050056 569528.0 122.060097 10597.175781 124.076118 6215.173828 126.054916 3711.375977 130.049942 23185.945312 132.07692 7324.159668 139.180267 3616.590576 140.059509 3056.812988 140.070511 73448.351562 142.050522 5903.374512 142.060837 5912.895996 142.086273 22958.041016 148.060562 14329.414062 156.065002 30045.931641 158.044647 12912.936523 158.081604 2863.367676 160.071533 1544786.375 160.098953 10226.420898 168.065338 203074.875 170.081573 7883.064941 170.969223 9066.820312 174.373367 3291.333252 176.089706 3378.609619 177.098114 12580.692383 178.406616 3655.032471 182.044907 19004.123047 184.060104 5291.54248 186.040909 9239.344727 186.075928 780948.0 200.307816 3528.619873 202.070938 7934.095703 204.049683 3434.922119 204.086624 16993.568359 214.028564 6212.998535 214.070755 1087076.75 217.129349 11073.917969 219.098709 5245.276855 229.081787 7557.405273 230.065735 4494.840332 232.081665 39920.84375 241.092697 67421.023438 241.377121 3341.53418 243.108765 5948.617676 250.092041 11992.989258 261.119202 47691.59375 265.101837 11253.853516 271.103302 7982.864258 289.11377 309015.34375 299.405487 3232.852295 307.09256 33468.570312 307.124176 741795.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355035 PEPMASS=329.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NOCC[C@H](N)C(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O7/c11-5(8(17)18)3-4-21-14-10(12)13-6(9(19)20)1-2-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6?/m0/s1 INCHIAUX=QVEDWIYDEQZZLW-ZBHICJROSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355035 SCANS=12008 50.313919 1687.58667 50.4617 1732.322144 52.51902 1918.177002 79.048553 2097.058594 82.037971 4411.101074 92.548569 5416.071289 92.554581 4373.682129 98.032852 8993.84082 107.775017 2587.965088 109.026482 5409.187988 110.021202 5238.216309 112.087219 3458.532715 124.037064 10007.131836 124.073288 5996.38623 126.028183 3122.429688 134.032501 10500.722656 140.031708 51171.214844 150.01593 2222.65332 152.032104 3870.915283 152.043213 15554.834961 152.06691 2660.145996 154.023483 3937.008545 160.07132 4909.213379 164.068207 19801.96875 168.026611 4684.294922 170.042084 8273.671875 178.047409 9903.610352 181.069 3964.786865 182.053619 165753.78125 192.06282 4874.76123 199.080215 29534.490234 208.057831 41623.054688 218.1026 4145.121094 220.068604 4019.772217 226.031509 3858.726807 226.069214 4447.04834 236.052643 168285.5625 237.096573 3157.682373 246.047836 2904.862549 251.063477 6363.15918 252.045456 3524.246582 254.035522 3222.381348 254.062943 74505.804688 263.075104 7082.347168 283.101532 13134.806641 293.084076 4482.24707 311.095764 185163.390625 329.074188 16023.880859 329.106262 469588.28125 329.185425 5120.519531 344.639526 2825.722168 END IONS BEGIN IONS TITLE=CCMSLIB00016355036 PEPMASS=307.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O7/c11-10(12)14-21-4-3-6(9(19)20)13-5(8(17)18)1-2-7(15)16/h5-6,13H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,11,12,14)/t5?,6-/m0/s1 INCHIAUX=SFNBMGKNRMBNGD-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355036 SCANS=12009 50.814041 2386.233398 50.90472 2562.748779 53.517189 2758.306396 55.507809 2712.440918 57.4729 2954.180664 58.04089 9495.720703 59.55901 3148.812988 60.05648 24096.847656 68.137672 2827.358887 72.04509 71381.703125 74.060707 8745.068359 76.044853 3830.935791 76.051239 247180.984375 76.057533 4522.978516 84.045052 19375.125 84.056412 2931.153564 85.028877 3002.696289 90.97731 6060.804688 92.552383 7588.071289 94.065514 7005.661133 95.548622 3160.269775 100.979729 3212.512939 102.055527 6958.481445 102.066399 10339.756836 105.451012 2777.859863 112.051086 3399.744873 114.055344 5284.496582 116.073593 5331.828613 116.082062 110745.992188 118.050056 569528.0 122.060097 10597.175781 124.076118 6215.173828 126.054916 3711.375977 130.049942 23185.945312 132.07692 7324.159668 139.180267 3616.590576 140.059509 3056.812988 140.070511 73448.351562 142.050522 5903.374512 142.060837 5912.895996 142.086273 22958.041016 148.060562 14329.414062 156.065002 30045.931641 158.044647 12912.936523 158.081604 2863.367676 160.071533 1544786.375 160.098953 10226.420898 168.065338 203074.875 170.081573 7883.064941 170.969223 9066.820312 174.373367 3291.333252 176.089706 3378.609619 177.098114 12580.692383 178.406616 3655.032471 182.044907 19004.123047 184.060104 5291.54248 186.040909 9239.344727 186.075928 780948.0 200.307816 3528.619873 202.070938 7934.095703 204.049683 3434.922119 204.086624 16993.568359 214.028564 6212.998535 214.070755 1087076.75 217.129349 11073.917969 219.098709 5245.276855 229.081787 7557.405273 230.065735 4494.840332 232.081665 39920.84375 241.092697 67421.023438 241.377121 3341.53418 243.108765 5948.617676 250.092041 11992.989258 261.119202 47691.59375 265.101837 11253.853516 271.103302 7982.864258 289.11377 309015.34375 299.405487 3232.852295 307.09256 33468.570312 307.124176 741795.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355037 PEPMASS=329.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N4O7/c11-10(12)14-21-4-3-6(9(19)20)13-5(8(17)18)1-2-7(15)16/h5-6,13H,1-4H2,(H,15,16)(H,17,18)(H,19,20)(H4,11,12,14)/t5?,6-/m0/s1 INCHIAUX=SFNBMGKNRMBNGD-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355037 SCANS=12010 50.313919 1687.58667 50.4617 1732.322144 52.51902 1918.177002 79.048553 2097.058594 82.037971 4411.101074 92.548569 5416.071289 92.554581 4373.682129 98.032852 8993.84082 107.775017 2587.965088 109.026482 5409.187988 110.021202 5238.216309 112.087219 3458.532715 124.037064 10007.131836 124.073288 5996.38623 126.028183 3122.429688 134.032501 10500.722656 140.031708 51171.214844 150.01593 2222.65332 152.032104 3870.915283 152.043213 15554.834961 152.06691 2660.145996 154.023483 3937.008545 160.07132 4909.213379 164.068207 19801.96875 168.026611 4684.294922 170.042084 8273.671875 178.047409 9903.610352 181.069 3964.786865 182.053619 165753.78125 192.06282 4874.76123 199.080215 29534.490234 208.057831 41623.054688 218.1026 4145.121094 220.068604 4019.772217 226.031509 3858.726807 226.069214 4447.04834 236.052643 168285.5625 237.096573 3157.682373 246.047836 2904.862549 251.063477 6363.15918 252.045456 3524.246582 254.035522 3222.381348 254.062943 74505.804688 263.075104 7082.347168 283.101532 13134.806641 293.084076 4482.24707 311.095764 185163.390625 329.074188 16023.880859 329.106262 469588.28125 329.185425 5120.519531 344.639526 2825.722168 END IONS BEGIN IONS TITLE=CCMSLIB00016355038 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c11-7(12)2-1-5-10-6(9(15)16)3-4-8(13)14/h6,10H,1-5H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=GBNFQLRKAJUJDF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355038 SCANS=12011 62.982571 4097.873535 65.508347 2094.267334 67.449966 1915.106201 69.034607 2782.400391 74.646217 1892.495483 84.044983 41374.429688 85.02906 13264.279297 86.060692 14724.963867 87.044601 157156.90625 88.054932 2232.419678 88.67482 2051.73584 92.549133 5005.479492 92.554657 4382.01416 96.081017 3185.398438 101.792473 2192.690674 102.055344 46737.835938 104.07106 6851.560059 116.190819 2606.736816 124.07576 429443.15625 130.04985 96848.710938 131.033783 6774.604492 142.0495 5158.037109 147.002747 6419.324219 148.060287 99889.40625 150.054901 7075.23877 152.07048 366865.15625 170.080948 557885.375 174.981964 3596.110107 174.997665 121279.210938 177.002045 6379.884766 178.51532 2310.335205 188.091568 394804.65625 193.008316 96132.710938 193.022095 2169.310059 195.012421 14717.34082 198.075882 67031.390625 216.087448 5010.537109 234.018524 4482.12207 234.096848 974959.4375 234.221069 14731.641602 END IONS BEGIN IONS TITLE=CCMSLIB00016355039 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c11-7(12)2-1-5-10-6(9(15)16)3-4-8(13)14/h6,10H,1-5H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=GBNFQLRKAJUJDF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355039 SCANS=12012 60.477531 1440.879517 60.53091 1529.108032 68.247597 1824.807861 82.065666 5415.36084 83.221283 2009.910645 84.044922 4462.32959 85.0289 1870.684692 87.044571 8953.544922 89.492203 1684.628906 100.075897 4988.961914 102.055199 7990.063965 105.070183 11982.87207 117.069649 2109.547852 124.075844 24539.212891 128.070587 34072.859375 130.04982 7550.447754 130.600754 2003.712524 135.044266 6522.330566 145.084015 2664.137939 146.063553 2008.091187 146.081055 28814.111328 148.06044 3782.181641 152.070541 22924.189453 156.065109 11323.294922 159.950516 2392.96875 170.026642 5638.380371 170.080978 36818.488281 174.076218 45112.183594 174.090363 2872.744141 175.094116 7175.458496 178.122589 7691.918457 188.074966 3674.505615 188.091599 33385.671875 188.107544 3992.791016 188.143265 4265.552734 192.086166 4712.021973 198.021515 3520.546387 198.075623 3648.083496 216.032959 3285.696533 234.045105 2210.692383 234.095978 58657.65625 234.147705 20187.716797 234.185028 5456.40625 234.221237 33495.875 249.858414 1836.848755 END IONS BEGIN IONS TITLE=CCMSLIB00016355040 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c11-7(12)2-1-5-10-6(9(15)16)3-4-8(13)14/h6,10H,1-5H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=GBNFQLRKAJUJDF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355040 SCANS=12013 51.714668 1703.675659 62.982349 5918.244141 77.039467 2490.92627 79.05468 3455.304443 84.039886 2506.799316 84.044983 37939.203125 85.029068 8027.595215 86.060547 10765.351562 87.044594 136100.9375 87.05011 4042.223145 92.549263 3655.728027 92.554077 3097.519531 96.081352 3070.854004 102.055313 39538.511719 103.054779 2491.180664 104.070793 6307.817383 105.070213 441776.1875 114.054993 4324.955566 116.070602 4856.261719 124.075768 350011.875 130.049866 97430.429688 131.03418 6513.683594 142.049744 6404.174316 142.086029 2694.413818 146.081497 3132.144287 147.00267 8762.242188 147.61734 2186.735596 148.060257 82023.0625 148.072327 3269.139404 150.189774 2373.857422 152.070465 289070.6875 156.066467 2820.664551 160.075699 8951.078125 170.080963 443609.15625 174.07608 6297.333496 174.091309 7644.424805 174.997604 180940.90625 178.123337 3478.83374 185.083405 2472.89917 188.091721 322062.1875 188.106918 55085.929688 188.142197 3893.646973 193.008224 157298.703125 194.089005 4343.208496 198.075699 49892.375 203.093811 2621.94873 208.10495 4503.883301 216.086365 2764.029541 216.618301 2989.467285 217.110046 22122.529297 225.622482 8788.293945 234.096771 596353.5625 234.112778 147965.40625 234.148163 5958.069336 234.220291 16475.626953 234.790802 2351.729492 END IONS BEGIN IONS TITLE=CCMSLIB00016355041 PEPMASS=256.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c11-7(12)2-1-5-10-6(9(15)16)3-4-8(13)14/h6,10H,1-5H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=GBNFQLRKAJUJDF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355041 SCANS=12014 59.51659 2069.542969 62.98259 15391.297852 74.430077 1899.017334 77.169411 2029.588745 88.978592 7378.978027 90.98288 2216.608398 92.550636 7503.811035 95.060661 5373.994629 109.026329 2296.858887 116.442917 1867.331055 126.052963 4265.105957 142.048386 2196.583496 147.002441 3522.100586 155.910385 2092.875244 174.997559 16530.792969 178.097198 14752.879883 188.000641 2144.346191 193.008514 9541.299805 200.999741 4517.078125 210.074081 4203.669922 210.123703 10509.80957 214.990067 98581.0625 215.011063 4018.427002 216.994278 7390.003418 219.009949 3143.5625 220.057587 4733.615723 224.102615 19290.742188 226.996292 9515.806641 229.010803 14388.655273 238.068253 782926.75 238.116608 24037.882812 244.946426 2299.741455 256.056885 41349.375 256.078857 198217.5625 256.099609 3227.250244 256.121857 2770.616211 256.13269 3353.206787 256.299377 13855.487305 END IONS BEGIN IONS TITLE=CCMSLIB00016355042 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H15N3O4/c14-9(15)2-1-8(10(16)17)12-4-3-7-5-11-6-13-7/h5-6,8,12H,1-4H2,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=IHHCJOFVBOTMJZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355042 SCANS=12015 54.583382 2741.013672 56.02486 9858.570312 56.027191 2488.241455 59.74847 3071.442627 60.508869 4838.606934 63.00592 2686.230713 68.037941 2864.852539 68.050339 4128.749512 82.053642 4688.068359 83.060913 24175.132812 84.044823 7619.806152 90.15995 3419.822266 90.977287 9776.849609 92.553177 5776.95752 95.060829 596942.9375 104.992607 6113.820312 105.995789 6012.902344 112.087379 6521.835449 114.05513 13245.271484 117.657242 3135.623779 117.988029 20638.984375 124.593643 3675.656982 130.049652 22403.0 141.972824 3972.164551 142.049606 12912.518555 150.102707 35567.601562 160.060425 6887.305176 161.070099 3705.233154 173.983261 3683.07666 178.097321 1262724.75 178.129578 8056.111328 181.023743 7378.388672 186.87912 3534.624756 196.108002 94405.890625 197.018692 3752.311279 224.030014 9005.808594 224.045029 8380.539062 224.0569 29347.394531 224.102737 4326827.5 224.138382 16351.112305 224.14888 28078.826172 224.162231 9036.254883 225.013138 23823.558594 241.98848 11562.357422 242.039627 1606785.375 242.112122 20475.328125 242.28302 8095.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355043 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H15N3O4/c14-9(15)2-1-8(10(16)17)12-4-3-7-5-11-6-13-7/h5-6,8,12H,1-4H2,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=IHHCJOFVBOTMJZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1868 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355043 SCANS=12016 50.14505 2029.999268 51.106701 2173.011719 53.785259 1821.925293 56.02496 3392.25708 66.606812 1866.84082 70.422112 2232.461182 71.307457 2380.266113 77.818581 2005.47876 83.060867 9435.763672 84.022697 2044.664551 84.044868 3811.861572 87.559227 1989.270142 91.054619 3944.335205 92.550339 5367.26123 95.060837 279880.3125 95.065742 4472.701172 112.087097 5794.004395 114.055069 4910.55127 121.064423 3042.098633 130.049622 9894.554688 142.049988 5453.291016 150.102692 17201.408203 160.060394 5414.034668 161.070709 2720.571289 178.097336 519506.0625 196.108032 51180.960938 196.204697 3188.479248 224.056641 12584.731445 224.102753 1828686.25 224.138153 10165.929688 224.148712 11095.296875 242.039734 17693.267578 242.063141 4779.945312 242.113403 13884.724609 242.153381 2867.733154 242.211121 12080.874023 242.248047 9116.28125 242.283966 23305.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355044 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H15N3O4/c14-9(15)2-1-8(10(16)17)12-4-3-7-5-11-6-13-7/h5-6,8,12H,1-4H2,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=IHHCJOFVBOTMJZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355044 SCANS=12017 51.771919 2207.398682 56.02478 7656.556641 57.56926 2227.12085 58.922939 2178.121826 60.208462 2313.330322 83.06105 12372.705078 84.045021 5863.964355 91.05455 6406.502441 92.55014 4675.491699 92.554962 3400.268311 95.060852 511426.5 95.073761 4153.649414 96.241783 2566.706543 112.087173 9186.651367 114.055267 13791.927734 121.064812 4842.09375 130.049927 22566.234375 142.050171 8578.30957 150.102539 30674.322266 160.060181 4793.551758 177.981018 2973.272461 178.097351 1007605.6875 178.129684 6662.313965 194.023895 2674.670166 196.107956 92111.546875 224.057404 21522.994141 224.102768 3237359.75 224.138275 13197.990234 224.148941 21734.261719 234.328964 3007.732178 242.040726 12382.72168 242.060913 3208.974609 242.115829 17960.191406 242.155838 6098.92627 242.211441 11549.304688 242.247391 8486.128906 242.28392 28603.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016355045 PEPMASS=264.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1c[nH]cn1)C(=O)O INCHI=InChI=1S/C10H15N3O4/c14-9(15)2-1-8(10(16)17)12-4-3-7-5-11-6-13-7/h5-6,8,12H,1-4H2,(H,11,13)(H,14,15)(H,16,17) INCHIAUX=IHHCJOFVBOTMJZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355045 SCANS=12018 52.42086 1829.578857 62.982632 2364.879639 64.50602 1702.679932 65.073273 1658.633301 65.640198 1896.220947 68.539917 1775.893921 79.906487 1841.527588 80.42746 1699.361206 84.861122 2252.312256 92.549362 3908.697754 95.060913 2121.009521 99.558563 2069.313721 103.348999 1981.655762 108.305267 2080.024414 112.087128 5927.195312 117.987846 3864.877441 118.432137 1860.485352 120.00351 6716.419922 121.064758 2803.824707 134.068863 50359.710938 159.911362 2239.870605 159.995377 6688.291016 163.946014 2123.326904 185.812546 2052.165283 196.034363 13439.495117 199.952194 3407.061768 202.094925 4089.126465 214.988174 2195.822266 217.962646 5135.102539 218.089676 46675.203125 222.967819 3115.73291 231.099701 4595.616211 242.790482 2087.816895 246.084564 965357.125 246.996231 3883.833984 264.021484 84747.09375 264.045837 2502.004395 264.095093 368981.21875 264.232513 4316.159668 265.382477 2129.891113 END IONS BEGIN IONS TITLE=CCMSLIB00016355046 PEPMASS=319.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-12(14)15-6-2-1-3-7(10(19)20)16-8(11(21)22)4-5-9(17)18/h7-8,16H,1-6H2,(H,17,18)(H,19,20)(H,21,22)(H4,13,14,15)/t7-,8?/m0/s1 INCHIAUX=QJFRAZBYZGNFPT-JAMMHHFISA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355046 SCANS=12019 60.056499 7253.272461 68.842613 2759.661133 70.655273 2216.56543 73.064323 6232.473633 77.535553 2644.583008 79.789101 4388.444824 84.045174 8755.106445 84.076286 5070.588379 84.081421 121556.703125 84.085922 2198.815186 85.065323 12982.256836 86.072037 5234.913086 86.096893 5182.05127 92.549133 5813.42041 92.55442 4808.520508 96.044823 3581.029541 99.092079 22825.083984 101.095154 23372.146484 102.054871 3980.527344 102.091812 4965.234375 109.076347 73436.820312 110.060547 15934.258789 111.091972 12157.836914 112.076111 5638.717773 114.054909 7451.604492 124.112022 4118.121582 126.102638 33583.972656 127.086662 88914.671875 128.070953 6348.175293 128.118454 14934.698242 130.049927 118094.398438 130.057755 1736.860596 130.086044 21143.089844 133.084793 4462.804688 142.049973 14165.69043 144.113098 699697.1875 145.144684 10388.374023 148.060333 4804.705566 149.107681 4219.51416 150.090973 3211.238525 152.107147 5599.21875 165.101715 3484.627441 167.118073 6861.836426 168.101547 5193.876465 170.117279 28190.521484 172.107925 40401.445312 173.115799 3964.188232 174.062561 2931.505371 174.123581 9551.529297 177.101898 9356.973633 183.112671 4022.133057 188.126755 45182.796875 189.134476 416658.6875 193.097137 46691.6875 194.010071 2925.238525 194.128815 10482.160156 195.112717 79552.578125 195.130005 5678.518066 196.096786 70479.25 197.128403 5404.34082 198.112946 12381.75 201.016739 3800.22998 205.106628 3032.807617 211.108643 6523.178223 211.15506 11642.360352 212.139053 12836.0625 213.123718 12309.612305 214.107132 56427.636719 223.107697 11366.751953 229.165909 31021.435547 231.133606 9216.629883 238.118088 43878.277344 239.102325 104562.445312 240.133667 5770.104492 241.117981 46928.765625 242.102646 22809.701172 255.144516 6803.696777 256.129272 25316.361328 257.112885 55674.535156 257.159943 5574.41748 259.128784 30507.548828 260.112946 9081.006836 266.114044 8869.169922 267.097412 3080.380127 273.154633 9264.823242 274.139465 16797.90625 277.141693 3390.275879 283.139984 9737.467773 284.12381 42951.523438 301.079315 6494.306641 301.150269 967603.4375 301.221924 7969.013184 302.134369 7399.473633 312.151611 3028.82666 319.160797 1402315.625 319.221375 12929.758789 319.237091 5428.350098 319.260437 4571.72168 END IONS BEGIN IONS TITLE=CCMSLIB00016355047 PEPMASS=319.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H22N4O6/c13-7(10(19)20)3-1-2-6-15-12(14)16-8(11(21)22)4-5-9(17)18/h7-8H,1-6,13H2,(H,17,18)(H,19,20)(H,21,22)(H3,14,15,16)/t7-,8?/m0/s1 INCHIAUX=CNDHPJNURKFIMO-JAMMHHFISA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1816 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355047 SCANS=12020 60.056499 7253.272461 68.842613 2759.661133 70.655273 2216.56543 73.064323 6232.473633 77.535553 2644.583008 79.789101 4388.444824 84.045174 8755.106445 84.076286 5070.588379 84.081421 121556.703125 84.085922 2198.815186 85.065323 12982.256836 86.072037 5234.913086 86.096893 5182.05127 92.549133 5813.42041 92.55442 4808.520508 96.044823 3581.029541 99.092079 22825.083984 101.095154 23372.146484 102.054871 3980.527344 102.091812 4965.234375 109.076347 73436.820312 110.060547 15934.258789 111.091972 12157.836914 112.076111 5638.717773 114.054909 7451.604492 124.112022 4118.121582 126.102638 33583.972656 127.086662 88914.671875 128.070953 6348.175293 128.118454 14934.698242 130.049927 118094.398438 130.057755 1736.860596 130.086044 21143.089844 133.084793 4462.804688 142.049973 14165.69043 144.113098 699697.1875 145.144684 10388.374023 148.060333 4804.705566 149.107681 4219.51416 150.090973 3211.238525 152.107147 5599.21875 165.101715 3484.627441 167.118073 6861.836426 168.101547 5193.876465 170.117279 28190.521484 172.107925 40401.445312 173.115799 3964.188232 174.062561 2931.505371 174.123581 9551.529297 177.101898 9356.973633 183.112671 4022.133057 188.126755 45182.796875 189.134476 416658.6875 193.097137 46691.6875 194.010071 2925.238525 194.128815 10482.160156 195.112717 79552.578125 195.130005 5678.518066 196.096786 70479.25 197.128403 5404.34082 198.112946 12381.75 201.016739 3800.22998 205.106628 3032.807617 211.108643 6523.178223 211.15506 11642.360352 212.139053 12836.0625 213.123718 12309.612305 214.107132 56427.636719 223.107697 11366.751953 229.165909 31021.435547 231.133606 9216.629883 238.118088 43878.277344 239.102325 104562.445312 240.133667 5770.104492 241.117981 46928.765625 242.102646 22809.701172 255.144516 6803.696777 256.129272 25316.361328 257.112885 55674.535156 257.159943 5574.41748 259.128784 30507.548828 260.112946 9081.006836 266.114044 8869.169922 267.097412 3080.380127 273.154633 9264.823242 274.139465 16797.90625 277.141693 3390.275879 283.139984 9737.467773 284.12381 42951.523438 301.079315 6494.306641 301.150269 967603.4375 301.221924 7969.013184 302.134369 7399.473633 312.151611 3028.82666 319.160797 1402315.625 319.221375 12929.758789 319.237091 5428.350098 319.260437 4571.72168 END IONS BEGIN IONS TITLE=CCMSLIB00016355048 PEPMASS=262.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H15NO7/c12-5-3-7(10(17)18)11(4-5)6(9(15)16)1-2-8(13)14/h5-7,12H,1-4H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=WSSPRCXLULTLSS-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355048 SCANS=12021 52.907242 1878.619141 54.020809 4385.57959 54.58139 2221.294189 56.802879 2110.927002 62.644871 2269.426514 63.367111 2056.362305 65.521606 2224.390625 68.047073 2664.646973 68.050217 11394.553711 69.070473 2825.614502 70.769653 2206.607178 84.044937 22513.613281 85.028976 52731.078125 86.0606 73512.554688 86.096817 11286.257812 87.044456 3722.773438 91.054672 2756.803223 92.551529 6064.237793 96.04493 7923.052246 99.237267 2659.97583 102.054993 6363.844238 103.039307 8369.546875 105.070091 9401.448242 112.076988 2781.80835 114.055168 77650.3125 122.096207 2783.535156 124.075401 7214.901367 124.112053 4561.269531 126.054764 7997.435547 128.070419 3236.533936 130.04985 49621.308594 131.03392 30824.742188 132.065491 186921.9375 132.075607 5494.206055 132.101898 9746.141602 134.060028 6603.749512 142.049805 157043.40625 144.080322 3673.701416 145.084091 3302.889893 145.115814 3077.733887 152.070557 30364.414062 152.106949 24063.283203 156.065369 23009.921875 156.100998 2780.1521 160.060333 8110.765137 162.275131 3204.668213 170.080978 129242.921875 170.09584 3385.657715 170.117279 119205.125 172.060287 6763.802246 180.065536 33153.273438 188.091827 22521.164062 188.128036 2410.122803 198.075989 77262.421875 198.112305 178732.90625 202.108765 3224.480957 216.04274 14029.929688 216.086563 2061872.5 216.121155 614578.1875 226.06897 3648.615234 228.007889 3370.300049 244.05574 3188.390381 244.081146 109110.578125 245.145844 9460.44043 262.07016 14605.051758 262.091919 804450.5625 262.127777 210006.953125 262.152893 11975.150391 262.182617 4699.367676 262.22168 4052.648682 262.251923 35547.003906 265.632355 2928.423096 284.444611 2947.568359 END IONS BEGIN IONS TITLE=CCMSLIB00016355049 PEPMASS=262.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(C(=O)O)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C10H15NO7/c12-5-3-7(10(17)18)11(4-5)6(9(15)16)1-2-8(13)14/h5-7,12H,1-4H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=WSSPRCXLULTLSS-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355049 SCANS=12022 54.026508 2048.085938 62.70874 1734.752319 68.05011 3774.010498 69.070396 2170.51123 78.480293 1962.782349 80.820862 1804.066528 84.044922 10482.282227 85.028992 16196.161133 86.06057 21575.628906 86.097023 10882.960938 91.054733 2137.401611 92.551262 2269.319336 101.037666 2444.456055 102.055183 5171.917969 105.070297 5601.672852 110.059998 2066.259766 114.055206 31997.591797 118.065109 3039.485352 124.074837 2550.88501 128.07045 2373.032715 130.049835 23272.728516 131.033676 5766.723633 132.065521 35560.9375 132.102478 5975.287109 132.761169 2163.740723 133.551498 2565.996094 136.112152 3329.7146 142.049881 89268.609375 145.116989 2917.433838 152.070663 6223.720703 152.106796 17850.839844 156.065323 11618.713867 160.059937 4253.194824 164.391113 2625.712402 170.080902 28130.646484 170.117325 71420.039062 174.685318 2182.845215 180.065262 5452.569336 188.091629 5035.127441 189.136993 3254.622314 198.075851 7021.17334 198.093536 2396.938965 198.098724 1874.014893 198.112381 111984.21875 198.131134 2272.78418 216.069244 5524.933105 216.086807 474432.21875 216.122299 411869.96875 231.81427 2406.014648 244.081528 7850.116699 245.145874 6265.582031 262.068726 2420.03125 262.092316 153625.3125 262.128448 141994.96875 262.154602 7530.98291 262.183441 3507.051758 262.221771 2692.17334 262.25296 18000.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016355050 PEPMASS=328.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO8/c16-10-3-1-7(6-11(10)17)5-9(14(22)23)15-8(13(20)21)2-4-12(18)19/h1,3,6,8-9,15-17H,2,4-5H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=FWWBGHFMEIBNFZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2899 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355050 SCANS=12023 56.32679 2084.734863 62.085079 2078.350342 78.513451 1941.678833 84.044991 42333.707031 84.865372 2130.303223 85.028816 9323.643555 91.054993 3831.049561 92.553261 3090.867188 102.055344 27570.480469 102.548653 2404.288818 107.049263 4121.0625 111.044289 10999.041016 123.043983 3942.893066 130.049881 112338.304688 135.043976 101305.398438 135.052032 1764.929321 135.054504 3151.268311 137.059616 5544.038086 139.038849 143298.46875 139.046585 2629.107178 139.049881 4035.381592 145.576126 2400.189697 148.060318 84658.429688 148.072357 4849.427246 151.038528 9389.208008 151.062759 73338.8125 152.070389 40782.242188 163.038849 39450.273438 163.061081 2950.811279 163.074265 4389.714844 172.075546 3542.546143 173.059479 11456.577148 176.070038 9847.710938 181.033142 3677.724121 181.049316 103227.070312 187.850937 2595.164307 190.0867 3718.626221 191.069458 9403.922852 198.076263 15516.325195 200.070328 27983.958984 201.054855 15006.987305 216.06459 4023.763184 218.080933 337214.46875 219.065247 6669.159668 229.04953 7422.133789 236.091568 77670.578125 246.075821 49919.570312 250.87735 2863.897705 255.85524 2744.720947 264.086243 447359.78125 282.096771 566744.5 292.079895 9356.49707 328.102051 325547.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016355051 PEPMASS=350.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)c(O)c1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO8/c16-10-3-1-7(6-11(10)17)5-9(14(22)23)15-8(13(20)21)2-4-12(18)19/h1,3,6,8-9,15-17H,2,4-5H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=FWWBGHFMEIBNFZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355051 SCANS=12024 58.4627 1944.738403 70.511124 2000.918579 80.919296 2107.626953 84.044891 3695.008301 92.550591 3758.642334 101.023872 3009.498047 101.786171 2391.48999 102.055267 3030.976074 122.06012 3180.255859 140.070374 19228.371094 142.050247 3906.511475 152.032349 2803.732666 156.065262 19548.998047 168.065384 54906.039062 170.042358 3552.17749 171.717743 2470.49585 186.075882 95627.984375 204.086227 19319.732422 214.070923 44881.582031 232.081604 18328.363281 250.09201 13470.908203 304.103271 22882.511719 332.073181 46362.285156 350.084106 46193.246094 350.111603 12368.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016355052 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=RMVYFKFMCYZXTA-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355052 SCANS=12025 51.403809 2209.013916 53.65015 2183.415527 54.020779 5702.262207 63.07782 2490.269287 68.05027 15891.602539 69.070587 5030.577637 79.212158 2468.665771 84.044968 20256.730469 85.023872 3393.039062 85.028992 65704.515625 85.033707 1882.569336 85.76841 2716.352539 86.060593 80814.507812 86.096977 17240.669922 87.044609 4795.180664 92.550583 5246.200684 96.044701 8614.425781 102.055443 8930.976562 103.039253 6110.890625 104.146667 2263.325439 105.070053 7864.64209 110.060097 4076.958496 112.075706 2888.465088 114.055153 83945.671875 124.075851 7338.312012 124.111229 5243.505859 125.388206 2651.079346 126.055153 8235.719727 130.049942 54120.148438 130.064835 3379.825684 131.033844 28584.744141 132.065491 192833.859375 132.075729 4800.946289 132.101959 10941.897461 134.060104 4529.644531 142.049774 173453.078125 152.070587 41796.742188 152.106812 36909.730469 156.065613 30345.925781 160.060577 10148.62793 169.085464 3927.416748 170.069565 2534.065918 170.080948 146100.703125 170.095779 5070.69043 170.11731 123946.40625 172.059937 11873.020508 175.522385 3469.438232 180.065338 36236.589844 188.09198 26346.064453 189.137695 2766.348145 198.075928 89142.671875 198.11235 211383.40625 198.131088 4492.17627 201.557159 3080.193604 202.107117 4425.731934 216.005081 3719.47876 216.042862 16289.995117 216.086594 2291670.0 216.121246 717363.8125 244.081116 107754.8125 245.144562 6916.050293 253.685059 2796.00708 262.035828 5703.213379 262.07016 16815.041016 262.09198 970016.0 262.127869 254010.140625 262.15271 14179.460938 262.182648 3863.20459 262.252319 17911.675781 END IONS BEGIN IONS TITLE=CCMSLIB00016355053 PEPMASS=284.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-6(2)5-8(11(17)18)12-7(10(15)16)3-4-9(13)14/h6-8,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=RMVYFKFMCYZXTA-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355053 SCANS=12026 62.93977 1868.488525 63.582859 1754.663818 64.702263 1941.761353 69.268829 2304.451172 73.393204 1655.173706 84.734947 1829.616455 87.000679 1978.17334 87.119629 1684.215454 92.551613 3884.217285 95.978241 1903.767578 96.903976 1918.280151 100.082382 1859.774536 105.070267 3836.447754 120.080727 2551.469971 121.065628 2557.624756 137.059494 34431.269531 148.060455 6093.437988 148.111496 2371.048096 157.265579 2168.930664 170.043076 2432.045166 172.384964 2204.133789 192.084564 2397.631836 206.855331 1993.161743 214.175812 2808.235352 215.993896 2955.140381 220.724289 2102.507812 222.703659 2197.650879 238.08844 16658.876953 238.106979 2482.592529 242.960083 2383.3479 266.100037 32856.855469 284.111694 49338.941406 284.162903 3851.648682 284.258545 6545.751953 284.294861 5768.287598 284.329895 42170.902344 END IONS BEGIN IONS TITLE=CCMSLIB00016355054 PEPMASS=270.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO7S/c1-9(4-5-17(14,15)16)6(8(12)13)2-3-7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15,16) INCHIAUX=BRHYFOTXYNPMJL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355054 SCANS=12027 58.549728 1728.455811 84.0439 10018.887695 85.028297 4051.321045 85.032997 2181.093994 91.053833 2055.528564 91.064346 2314.250244 92.5429 1954.179077 92.553337 3833.655518 99.043556 2990.836426 105.070236 15970.492188 107.2062 2305.109863 110.059097 6698.535645 114.09581 2108.471436 116.219437 2298.909912 117.05323 2055.705322 124.87336 1812.19519 127.038498 2210.890625 128.069885 2227.931396 129.985138 1916.366699 145.049316 59420.625 150.843719 2032.975586 156.06517 25349.212891 164.037048 178292.515625 164.047699 5154.591797 174.020752 7214.538086 178.085022 7298.759766 180.870667 2376.770264 192.031555 515959.0 193.94928 2114.612793 220.026794 11673.560547 224.058151 273749.03125 224.09201 15686.003906 224.142975 11531.019531 238.036804 89156.0625 250.985931 2227.243408 252.063034 20612.677734 270.032654 3571.085205 270.063812 176123.46875 270.088531 3206.476807 270.147797 11392.887695 270.18158 2609.108643 270.242737 6299.678711 270.28302 3589.193359 270.314972 38972.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016355055 PEPMASS=270.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO7S/c1-9(4-5-17(14,15)16)6(8(12)13)2-3-7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15,16) INCHIAUX=BRHYFOTXYNPMJL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2939 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355055 SCANS=12028 52.105461 9757.310547 56.01363 34859.574219 58.066021 14778.913086 67.514809 14816.569336 68.541328 11202.875 70.06617 21876.375 73.084793 12462.561523 82.065933 14587.657227 85.028969 437344.4375 85.032967 9099.535156 92.55249 14479.347656 94.576233 12520.882812 95.235847 11669.828125 98.06031 14977.396484 113.023483 20913.244141 116.070976 20336.966797 122.027008 192954.171875 128.070404 15266.735352 131.033997 199410.703125 133.665146 12545.701172 138.021637 16734.699219 140.037445 2447613.0 142.086288 29397.939453 144.065414 55934.464844 174.075897 35004.347656 178.05304 2245461.25 178.085739 26652.765625 206.04805 281144.21875 224.000153 33256.800781 224.012924 121347.125 224.058441 16961032.0 224.094025 93136.601562 224.10466 108722.882812 224.14328 33501.21875 252.053162 720477.75 270.004974 30437.355469 270.01712 28977.005859 270.063751 5954058.5 270.123535 36627.84375 270.314636 31437.859375 273.047272 12733.577148 END IONS BEGIN IONS TITLE=CCMSLIB00016355056 PEPMASS=292.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO7S/c1-9(4-5-17(14,15)16)6(8(12)13)2-3-7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15,16) INCHIAUX=BRHYFOTXYNPMJL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2937 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355056 SCANS=12029 56.05032 3647.230469 56.056229 2005.302124 57.167881 1955.278687 63.055408 1963.789673 74.060707 5278.734375 84.044952 34443.644531 85.028976 20002.708984 86.255417 2291.65918 92.549171 4106.655273 94.065338 13305.728516 96.081123 7806.150879 102.055283 66700.882812 112.075867 29445.396484 114.055008 8241.697266 116.020027 2416.616699 120.065483 5198.583496 122.060287 16537.923828 124.075668 33850.46875 128.070587 44294.894531 130.050049 14478.584961 130.977417 7314.769043 131.033371 3822.578125 138.052444 6173.809082 140.07045 572593.0 142.049866 42190.855469 142.085846 23099.271484 144.065506 9212.871094 145.049484 11002.088867 146.081085 16645.199219 150.054703 12325.733398 158.081161 36196.335938 160.060211 10186.344727 162.009018 1888.30603 162.019272 95365.359375 162.032898 3451.348877 164.067932 5901.472168 166.047516 8038.029785 168.05394 9103.632812 168.065292 638355.5 170.080734 24299.556641 174.076492 16145.350586 174.090179 3688.906982 183.616821 2519.838379 186.063278 8481.951172 186.075851 435157.875 188.091034 3870.741211 192.086304 6028.835938 196.060287 78538.75 200.016525 4562.69043 200.035034 91040.117188 200.049362 2797.927002 204.066605 3460.005859 204.072083 3128.346924 204.086411 179467.0625 204.105988 6096.53418 204.403366 2428.292969 214.070648 183075.515625 228.086472 3915.45166 232.063522 8782.384766 232.081177 514232.34375 246.040283 662844.1875 246.095779 112776.28125 250.091812 67146.953125 250.11322 1540.200928 274.035553 11605.274414 274.090393 14110.326172 292.020782 6969.355957 292.045837 349663.84375 292.100494 166416.046875 292.136078 4758.101562 292.227386 8807.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016355057 PEPMASS=287.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO7S/c1-9(4-5-17(14,15)16)6(8(12)13)2-3-7(10)11/h6H,2-5H2,1H3,(H,10,11)(H,12,13)(H,14,15,16) INCHIAUX=BRHYFOTXYNPMJL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2938 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355057 SCANS=12030 57.68919 1746.468262 80.990547 2065.074707 83.43898 2203.837158 84.055763 1966.37915 85.028938 5010.803711 92.550423 6324.480469 131.033981 6082.052734 133.211716 2463.842529 140.027084 1829.301758 140.037369 47930.644531 162.014023 1931.801392 178.05304 19323.421875 206.047394 3965.624268 209.91925 2134.57666 224.058395 421568.875 232.796646 2721.979004 243.934372 2303.562012 252.053024 25604.630859 270.063721 432143.8125 284.027893 2069.342285 END IONS BEGIN IONS TITLE=CCMSLIB00016355058 PEPMASS=292.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H17NO8/c1-5(20-6(2)13)9(11(18)19)12-7(10(16)17)3-4-8(14)15/h5,7,9,12H,3-4H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t5-,7?,9+/m1/s1 INCHIAUX=ZZTXGPKQKMQRSA-YXYZKLFVSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:3102 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355058 SCANS=12031 51.809662 1796.512817 56.050331 3496.860352 57.034458 1989.034424 61.079762 2149.340088 63.2556 2226.857422 74.060806 4624.083984 77.764603 2157.391113 84.045013 32312.587891 85.029053 22169.001953 92.547737 4939.289551 92.553902 15230.869141 94.065483 13561.647461 96.081078 7572.240234 100.075844 2185.351562 102.05529 44093.398438 102.886307 2060.605225 102.893982 2470.757568 103.820503 2538.739746 112.075813 28487.203125 114.055183 5761.835938 116.070953 2952.635742 120.065918 6267.431641 122.060219 17506.800781 124.03933 5476.527832 124.06739 3949.876953 124.075668 29524.708984 128.070602 34643.652344 130.04982 10960.268555 130.086044 2656.737305 131.03363 3435.375488 132.226288 2381.881592 140.070435 506985.4375 142.049698 29409.994141 142.085739 7041.498535 144.065353 4598.53125 145.049149 12133.795898 146.081619 11423.064453 150.054688 12377.174805 153.652039 2884.379395 158.081009 33280.316406 160.060516 11869.155273 168.054123 8724.817383 168.065308 554699.875 170.080765 19480.333984 174.076263 12954.210938 186.063492 9434.168945 186.075882 400822.65625 192.086838 7492.862793 196.060272 72451.039062 200.091812 4704.700684 204.072281 3516.240723 204.086426 166903.328125 204.106125 4677.323242 214.070648 160507.1875 222.064453 2476.444092 228.085342 3738.90625 232.081207 452410.09375 246.096786 103175.335938 248.025146 7385.510254 249.0289 6104.845703 250.09166 49823.609375 257.583649 2567.949707 274.091797 12202.666992 285.98172 2826.85083 291.989716 26818.171875 292.101959 156387.40625 292.136139 3833.549072 292.226044 9570.427734 END IONS BEGIN IONS TITLE=CCMSLIB00016355059 PEPMASS=350.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H19NO10/c15-9(16)2-1-7(12(20)21)14-8(13(22)23)5-6-24-11(19)4-3-10(17)18/h7-8,14H,1-6H2,(H,15,16)(H,17,18)(H,20,21)(H,22,23)/t7?,8-/m0/s1 INCHIAUX=KWUWBXFSMCLMAR-MQWKRIRWSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355059 SCANS=12032 63.74297 1902.325073 64.272293 1985.969116 66.905228 2082.441162 74.060837 2085.236572 78.679558 2449.618652 84.045021 12060.857422 85.028847 2565.547363 91.060921 2681.921387 92.553062 2522.188965 94.065269 2538.56543 101.023682 4811.94043 102.05526 6339.651367 110.060364 3325.533691 114.055077 5228.538086 117.209488 2251.793457 122.060066 8242.731445 128.070511 5232.478516 140.070404 38410.035156 142.049835 5763.162109 156.065277 54143.53125 158.044556 5154.848145 168.065262 116415.03125 174.076538 3952.874023 186.058533 3467.383545 186.075882 184805.328125 186.09314 4984.299316 204.086472 53779.511719 214.070633 141156.578125 220.082214 2508.421387 232.081284 50048.625 250.091232 30541.916016 266.915192 2734.675293 302.59671 2220.19458 304.101837 36685.449219 320.290131 2421.543701 350.107452 74637.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355060 PEPMASS=350.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H19NO10/c15-9(16)2-1-7(12(20)21)14-8(13(22)23)5-6-24-11(19)4-3-10(17)18/h7-8,14H,1-6H2,(H,15,16)(H,17,18)(H,20,21)(H,22,23)/t7?,8-/m0/s1 INCHIAUX=KWUWBXFSMCLMAR-MQWKRIRWSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:2191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355060 SCANS=12033 52.205688 1777.423462 54.944519 1963.775757 70.317413 1916.358154 79.960297 2018.674683 84.0448 5409.621094 92.55011 4567.719727 101.023529 3121.983154 108.784622 2471.138184 110.06015 2453.638184 113.477448 2190.843506 114.055313 6433.619629 122.05983 3302.958496 140.07048 24446.0 142.049866 3143.261475 156.065247 36316.28125 168.065323 69578.328125 174.076141 2434.208008 186.076019 107152.71875 186.092926 4286.481934 204.086746 28337.572266 214.070847 67520.179688 214.989151 3003.518311 220.081146 2511.903564 232.081253 32041.646484 250.091766 15735.800781 266.436401 2401.954102 304.102173 26499.308594 350.107605 49036.042969 END IONS BEGIN IONS TITLE=CCMSLIB00016355061 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-6-11(13(17)18)14-9-8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18) INCHIAUX=JPQGNULMAISMDA-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355061 SCANS=12034 63.029652 685101.6875 63.93251 415283.5625 64.085518 357319.25 66.77153 320196.25 66.795357 338316.96875 70.77343 464641.75 77.039574 988698.0625 79.055023 1598083.5 84.044952 2613228.25 85.029259 1616799.625 86.408218 420670.53125 86.570793 426492.6875 86.851143 364108.3125 92.549728 842735.3125 92.554413 558373.75 95.049561 480938.5 98.672501 492553.0625 102.055229 2922815.0 103.054764 2739221.75 105.038773 600287.1875 105.046913 607352.625 105.05558 2284118.25 105.070236 355906144.0 105.081573 1394697.375 105.085068 2298956.25 105.09787 601808.8125 122.096336 2474486.0 128.339218 484990.46875 130.049774 6156568.5 131.033905 1254639.375 142.050629 621741.875 146.097107 783678.4375 148.059891 542319.5625 160.06044 2493656.75 160.111343 567920.5625 170.368118 431448.59375 188.089294 568166.1875 188.106812 18348550.0 188.124512 550947.1875 206.117386 115332600.0 218.410019 476598.375 234.088165 756004.4375 234.112213 26976208.0 252.052292 889791.8125 252.122696 289100256.0 252.166061 1599584.25 252.177216 1991565.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355062 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)7-6-11(13(17)18)14-9-8-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,16)(H,17,18) INCHIAUX=JPQGNULMAISMDA-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355062 SCANS=12035 54.11187 2807.070801 58.977089 2705.776123 64.022537 5209.504395 65.506638 2776.823486 68.400719 2656.909424 68.524696 3166.599609 72.167923 2500.466797 92.551727 7503.163086 113.621773 2868.652588 140.802353 2637.581055 144.078552 8290.042969 153.015381 17715.279297 155.08136 10069.333008 156.084641 12228.601562 162.761398 2752.062744 170.932358 2681.001709 172.096512 6354.080566 228.099304 35070.125 256.038696 13634.677734 256.094055 1918492.0 256.136719 9128.776367 256.150299 13441.033203 274.043396 6602.600098 274.104584 1081821.0 274.167511 8707.610352 274.274597 6060.903809 END IONS BEGIN IONS TITLE=CCMSLIB00016355063 PEPMASS=256.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCS(=O)(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO7S/c9-6(10)2-1-5(7(11)12)8-3-4-16(13,14)15/h5,8H,1-4H2,(H,9,10)(H,11,12)(H,13,14,15) INCHIAUX=UWRLZJRHSWQCQV-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:3090 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355063 SCANS=12036 59.089142 2127.586914 66.377068 2265.642578 68.767952 2142.70874 82.065559 12255.083984 84.04493 42958.257812 85.028938 25658.615234 86.657387 2164.380615 89.098183 2182.456787 90.40863 2343.113281 91.05471 2596.295654 92.55349 7473.903809 96.676949 2613.862061 99.21537 2357.707031 99.570686 2471.348877 100.250397 2739.444824 105.808296 2176.710693 108.011543 10460.632812 110.060387 20989.072266 121.064484 3683.60083 126.022034 62131.957031 128.07074 13527.845703 131.033707 12805.863281 156.065308 110307.046875 164.037277 609992.375 174.021759 21931.849609 178.096542 4101.581543 192.03215 1596229.375 192.078232 4080.131104 210.042755 819479.3125 220.026993 48983.609375 238.012024 5973.6875 238.037262 215882.65625 238.070892 3064.050537 238.118057 2683.869873 256.048065 591951.3125 256.168518 3938.952393 256.227051 8066.720703 256.265442 3287.602051 256.273834 3375.633789 256.299774 24844.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016355064 PEPMASS=313.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C15H18N2O4/c18-14(19)6-5-13(15(20)21)16-8-7-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,13,16-17H,5-8H2,(H,18,19)(H,20,21) INCHIAUX=YWNONODOFPZYIU-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355064 SCANS=12037 50.564602 1938.203369 51.341751 1717.888184 52.214619 1875.721558 71.98243 2434.401123 81.64489 2360.662598 85.01886 5563.20459 86.015266 3246.953857 86.371239 2213.234375 92.550491 5127.746094 110.648712 2199.765381 116.097221 2041.719849 120.980652 2129.127441 138.052444 4549.29248 144.080765 22440.025391 152.031662 19434.888672 170.042084 22523.560547 173.695572 2254.218994 174.99852 3683.144775 176.06485 3939.501465 177.068893 7391.918457 182.042236 21794.326172 183.089294 3651.318359 251.11525 3307.851074 267.110229 8904.387695 269.124786 3286.341797 272.034271 4470.547852 288.300323 2341.856445 295.104767 522239.4375 313.115173 148362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355065 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-10-3-1-9(2-4-10)7-8-14-11(13(18)19)5-6-12(16)17/h1-4,11,14-15H,5-8H2,(H,16,17)(H,18,19) INCHIAUX=JKPNGXAOQKTKQN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355065 SCANS=12038 50.740269 2481.590088 65.039597 2838.381104 67.015541 3107.931641 67.028313 2736.041748 69.609932 2616.954102 77.039459 5561.390625 84.045097 6616.497559 90.97715 277118.96875 91.054878 12162.833984 93.070381 55401.210938 93.591942 2725.714844 95.049507 9167.990234 102.055344 9100.416016 103.054482 26317.949219 104.985474 5505.729492 104.99263 120740.492188 121.041489 9668.000977 121.04673 20230.103516 121.050819 18663.990234 121.064934 3185537.25 121.07946 16901.488281 121.083138 20766.378906 121.093147 4372.084961 124.037262 3198.351562 130.050003 22575.814453 146.018784 141019.421875 148.060303 114023.992188 158.963913 141700.140625 168.028839 4218.561035 178.096909 3525.41626 181.06076 65063.597656 194.066299 3723.672607 201.087097 13588.466797 206.023987 3855.304443 206.039795 325830.71875 210.039001 5470.44873 222.090714 2951.099121 222.09552 1837.026611 222.112305 80421.351562 224.077606 10206.276367 224.103058 34925.214844 226.951721 8631.881836 227.065247 17338.845703 233.076614 16414.837891 250.055679 3567.214844 250.107269 18187.396484 268.043091 21856.085938 268.066864 1256584.625 268.116852 961388.625 268.179504 8225.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016355066 PEPMASS=290.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCCc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C13H17NO5/c15-10-3-1-9(2-4-10)7-8-14-11(13(18)19)5-6-12(16)17/h1-4,11,14-15H,5-8H2,(H,16,17)(H,18,19) INCHIAUX=JKPNGXAOQKTKQN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch2_P2_F7.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355066 SCANS=12039 58.15818 2105.308594 60.1488 1846.216553 70.014587 2252.533936 71.982788 33753.378906 74.937576 2051.092285 75.549362 2095.585938 79.638351 2011.25415 86.015373 63692.085938 90.965584 4859.828125 90.96788 2766.40332 90.977127 931421.625 90.988853 6275.562988 91.980667 2582.404053 92.549583 5684.763672 92.554939 4800.20166 153.015686 3979.271484 158.963898 700576.3125 159.967422 4022.411377 174.038712 3734.495361 178.262833 2294.32373 207.956711 45242.40625 221.989426 11654.891602 226.951126 167274.921875 244.095261 11140.295898 246.085007 13983.8125 261.094208 9607.044922 272.088867 544485.0625 290.099335 303552.625 290.28363 11098.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016355067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C)C(=O)O INCHI=InChI=1S/C18H27NO2/c1-3-4-5-7-12-17(14-19-15(2)18(20)21)13-16-10-8-6-9-11-16/h6,8-11,13,15,19H,3-5,7,12,14H2,1-2H3,(H,20,21) INCHIAUX=RHTBTIDZFOJPQC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355067 SCANS=12040 52.415138 17314.597656 55.182701 15588.223633 79.346367 22372.591797 85.102127 27605.212891 91.054703 428972.15625 92.55378 80276.328125 97.101631 67262.710938 99.809563 18687.359375 105.070168 184850.34375 109.101593 22617.101562 109.123253 20323.117188 115.05452 149980.453125 116.062347 23819.287109 117.052803 114476.3125 117.070084 18657162.0 117.091957 30092.671875 117.107033 25194.542969 119.085678 62507.621094 129.069656 29085.060547 131.064819 59271.277344 131.08551 7356058.0 145.101044 697708.75 159.11673 54230.304688 201.163589 4722569.0 214.022476 20705.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016355068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C)C(=O)O INCHI=InChI=1S/C18H27NO2/c1-3-4-5-7-12-17(14-19-15(2)18(20)21)13-16-10-8-6-9-11-16/h6,8-11,13,15,19H,3-5,7,12,14H2,1-2H3,(H,20,21) INCHIAUX=RHTBTIDZFOJPQC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355068 SCANS=12041 55.77512 9125.267578 64.778091 10977.391602 68.659767 13504.805664 69.830498 13159.022461 85.641197 12448.475586 91.054649 94234.171875 92.552628 39404.074219 97.101578 17875.15625 105.070442 69200.492188 115.054283 28967.585938 117.070084 5236008.0 128.353271 14983.607422 131.085526 2247972.25 145.101044 218015.765625 159.116837 18966.798828 160.428329 12609.514648 197.386292 15340.87793 201.163589 1536312.875 231.059616 14995.629883 END IONS BEGIN IONS TITLE=CCMSLIB00016355069 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C)C(=O)O INCHI=InChI=1S/C18H27NO2/c1-3-4-5-7-12-17(14-19-15(2)18(20)21)13-16-10-8-6-9-11-16/h6,8-11,13,15,19H,3-5,7,12,14H2,1-2H3,(H,20,21) INCHIAUX=RHTBTIDZFOJPQC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:680 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355069 SCANS=12042 51.772968 7968.480469 65.156471 7641.521973 70.151909 9719.849609 91.054848 97373.945312 92.551819 11306.990234 105.070168 59764.058594 109.101173 10424.536133 115.054527 28198.888672 117.042648 10409.216797 117.070122 4638408.5 119.085892 17991.986328 131.085571 1765640.25 145.101181 167755.328125 159.117142 19567.308594 184.366272 10952.398438 201.163666 1212892.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355070 PEPMASS=375.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C21H34N4O2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-25-19(20(26)27)13-9-14-24-21(22)23/h5,7-8,10-11,15,19,25H,2-4,6,9,12-14,16H2,1H3,(H,26,27)(H4,22,23,24) INCHIAUX=PVMFBHDSBRELLA-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355070 SCANS=12043 55.05497 33160.507812 58.554562 29328.609375 60.056499 542986.9375 63.023911 41689.628906 70.065903 679199.0 72.081573 97442.742188 76.87941 32608.904297 81.069969 37576.511719 81.328903 37671.183594 85.10173 53830.621094 87.079712 265143.34375 91.054779 657285.8125 92.550491 94415.890625 92.555908 49503.34375 97.076401 52896.691406 97.101509 76997.9375 100.899597 35167.285156 105.070297 324945.1875 109.101517 79540.671875 112.087212 798947.625 114.102852 735900.9375 115.054047 109924.0625 115.086639 172789.84375 116.062828 83971.453125 116.07093 704810.875 117.070107 24156550.0 117.087547 158839.6875 119.085693 160912.15625 123.116791 52515.714844 129.07045 70404.617188 130.097504 759572.5625 131.085541 11349939.0 133.097305 183790.4375 139.899384 37469.367188 145.0896 48112.921875 145.101135 1222121.5 156.100235 72552.3125 158.078918 52998.386719 158.09227 1979921.0 159.11676 141385.09375 166.002075 34724.128906 174.111053 1414173.5 175.118713 392792.90625 181.564941 37819.710938 201.163651 6653012.5 237.931641 34826.40625 260.212067 194023.03125 268.489746 33886.710938 272.23764 155430.828125 308.990448 42102.511719 316.226044 344771.40625 329.268738 150953.640625 330.253052 323286.65625 331.286011 288525.25 357.26416 419413.5 358.249268 157574.328125 375.17627 122556.078125 375.275055 18611454.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355071 PEPMASS=375.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C21H34N4O2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-25-21(23)24-14-9-13-19(22)20(26)27/h5,7-8,10-11,15,19H,2-4,6,9,12-14,16,22H2,1H3,(H,26,27)(H3,23,24,25) INCHIAUX=PFWUMMDIGMSPMO-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355071 SCANS=12044 55.05497 33160.507812 58.554562 29328.609375 60.056499 542986.9375 63.023911 41689.628906 70.065903 679199.0 72.081573 97442.742188 76.87941 32608.904297 81.069969 37576.511719 81.328903 37671.183594 85.10173 53830.621094 87.079712 265143.34375 91.054779 657285.8125 92.550491 94415.890625 92.555908 49503.34375 97.076401 52896.691406 97.101509 76997.9375 100.899597 35167.285156 105.070297 324945.1875 109.101517 79540.671875 112.087212 798947.625 114.102852 735900.9375 115.054047 109924.0625 115.086639 172789.84375 116.062828 83971.453125 116.07093 704810.875 117.070107 24156550.0 117.087547 158839.6875 119.085693 160912.15625 123.116791 52515.714844 129.07045 70404.617188 130.097504 759572.5625 131.085541 11349939.0 133.097305 183790.4375 139.899384 37469.367188 145.0896 48112.921875 145.101135 1222121.5 156.100235 72552.3125 158.078918 52998.386719 158.09227 1979921.0 159.11676 141385.09375 166.002075 34724.128906 174.111053 1414173.5 175.118713 392792.90625 181.564941 37819.710938 201.163651 6653012.5 237.931641 34826.40625 260.212067 194023.03125 268.489746 33886.710938 272.23764 155430.828125 308.990448 42102.511719 316.226044 344771.40625 329.268738 150953.640625 330.253052 323286.65625 331.286011 288525.25 357.26416 419413.5 358.249268 157574.328125 375.17627 122556.078125 375.275055 18611454.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355072 PEPMASS=333.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)14-21-17(19(23)24)13-18(20)22/h5,7-10,12,17,21H,2-4,6,11,13-14H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=MQYNIWBMIRGPRV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355072 SCANS=12045 55.313591 6904.494141 56.499298 6833.52832 71.672737 6195.363281 72.859367 6238.647949 83.08593 10335.451172 87.055794 11679.75 89.311943 7739.214844 91.054779 78008.773438 92.549118 20001.857422 92.55497 11118.611328 97.102051 10820.631836 105.070343 33155.902344 115.054497 15004.556641 116.062782 7228.205566 116.683258 7653.367188 117.053047 19826.785156 117.07016 3086068.5 118.073471 134780.25 119.085831 16079.017578 131.085602 1286983.875 132.089157 62979.679688 133.060593 58388.261719 145.101288 117823.695312 159.116547 11828.084961 171.06485 8750.023438 201.163712 1051936.625 202.167114 62920.460938 220.037582 8648.094727 245.595825 8537.774414 271.923553 8155.390625 312.617126 7979.863281 END IONS BEGIN IONS TITLE=CCMSLIB00016355073 PEPMASS=333.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)14-21-17(19(23)24)13-18(20)22/h5,7-10,12,17,21H,2-4,6,11,13-14H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=MQYNIWBMIRGPRV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355073 SCANS=12046 51.421879 36458.375 55.22459 37562.390625 61.46608 42987.84375 71.086594 45667.28125 71.784927 42042.953125 87.055977 140198.125 91.054733 524089.9375 92.553192 49597.261719 97.101936 81088.804688 105.07003 239776.875 115.054733 227682.171875 117.053146 109354.703125 117.070137 21152910.0 119.085808 104811.234375 131.075027 67227.140625 131.085571 8933285.0 133.060684 400109.4375 145.101151 818367.875 159.117203 63433.160156 201.163696 6405414.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355074 PEPMASS=355.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)14-21-17(19(23)24)13-18(20)22/h5,7-10,12,17,21H,2-4,6,11,13-14H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=MQYNIWBMIRGPRV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355074 SCANS=12047 53.44458 1857.666504 54.02282 1887.040894 55.566399 1685.186523 63.86142 1851.113037 68.953506 2009.18689 80.251251 1927.386353 91.054543 3412.045654 92.550583 5499.788574 95.060959 5393.51123 96.064041 2950.069092 105.344528 2481.909912 110.071739 3880.092529 115.086578 2404.876465 117.070122 90016.546875 118.073776 3238.827881 129.070145 10674.450195 130.073471 5467.727539 131.085526 43352.277344 132.089005 2451.655518 133.101273 9594.270508 136.288834 2160.366455 138.016266 13893.977539 143.818344 2588.621094 155.042694 11455.352539 201.163483 18161.435547 202.167938 2412.737061 203.822388 2096.772461 217.177994 2356.811523 252.171463 4997.958008 296.162323 18796.384766 310.227875 3241.893311 311.231018 62623.320312 315.813873 2232.203369 355.198242 66976.265625 371.534332 2727.69165 END IONS BEGIN IONS TITLE=CCMSLIB00016355075 PEPMASS=355.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C19H28N2O3/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)14-21-17(19(23)24)13-18(20)22/h5,7-10,12,17,21H,2-4,6,11,13-14H2,1H3,(H2,20,22)(H,23,24) INCHIAUX=MQYNIWBMIRGPRV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:412 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355075 SCANS=12048 78.700928 2233.464844 91.054909 12707.754883 92.057999 4137.606445 92.549789 9158.436523 95.060799 6895.590332 105.070251 5606.453613 106.073753 2838.994873 109.037376 4173.430176 110.071533 6111.01123 117.070107 155979.390625 118.07338 7944.138672 129.069778 10367.53418 130.073395 8153.522461 131.085541 81389.703125 132.088776 4316.946777 133.060852 4397.631836 133.10112 10946.375977 135.027771 6212.860352 138.015854 20812.070312 144.080154 5146.961914 145.101089 6415.192871 155.042755 18256.105469 156.076599 4095.272461 176.11792 2256.774902 201.163712 37310.984375 202.165787 2410.525146 217.177872 3183.175537 221.441147 2493.213379 225.335083 2538.597168 252.172073 8343.56543 266.187195 3094.880127 270.182526 3829.188965 296.162659 28330.425781 309.224854 5950.172852 310.227142 4148.947754 311.230957 65927.265625 355.198547 75813.492188 355.232178 20937.089844 356.232544 8232.354492 365.385315 2407.972168 END IONS BEGIN IONS TITLE=CCMSLIB00016355076 PEPMASS=334.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C19H27NO4/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)14-20-17(19(23)24)13-18(21)22/h5,7-10,12,17,20H,2-4,6,11,13-14H2,1H3,(H,21,22)(H,23,24) INCHIAUX=XBCOMEDQHWWPOF-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355076 SCANS=12049 50.479118 9624.220703 50.577209 10145.793945 54.592251 10034.772461 56.074261 9179.93457 91.054733 110794.53125 92.548653 25171.337891 92.554588 28864.75 105.070168 40584.375 115.054893 53092.691406 117.070091 4983699.5 118.073357 492895.90625 118.08181 22137.869141 119.085922 36196.316406 129.069901 20426.041016 131.085541 2058988.375 132.090088 178476.171875 134.045029 31217.738281 145.101166 212539.65625 159.116455 13402.216797 201.16362 1410805.375 201.236893 13308.522461 202.166962 317573.375 202.184464 22835.025391 265.699432 12160.142578 334.177856 25083.894531 334.275848 16067.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016355077 PEPMASS=334.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C19H27NO4/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)14-20-17(19(23)24)13-18(21)22/h5,7-10,12,17,20H,2-4,6,11,13-14H2,1H3,(H,21,22)(H,23,24) INCHIAUX=XBCOMEDQHWWPOF-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355077 SCANS=12050 58.210258 4676.845703 65.066948 4412.128418 82.306107 4826.042969 82.331047 4704.720215 82.353111 5368.586914 87.055977 10332.151367 88.039589 6673.373535 90.038048 9681.368164 91.054741 75178.054688 92.05825 16909.308594 92.553436 19686.914062 97.101601 6015.800293 104.898804 5217.389648 105.070473 30521.279297 106.073692 9846.519531 109.101341 10323.789062 115.054466 20924.824219 116.057838 6337.29248 117.052872 19728.529297 117.070152 2978782.5 118.073441 1038491.5 119.085564 11028.897461 131.085571 1168473.625 132.089722 458676.375 133.060608 35428.292969 134.045731 8225.188477 134.063965 6768.594238 145.101105 96609.164062 146.104446 51534.109375 159.117035 12722.691406 160.079407 10998.366211 189.743423 5602.459473 201.163712 724019.6875 202.167099 616590.5625 334.178833 34878.773438 334.216461 9584.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016355078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H29NO4/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-21-18(20(24)25)12-13-19(22)23/h5,7-10,14,18,21H,2-4,6,11-13,15H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KYHUFJRLEZVUPT-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355078 SCANS=12051 51.02396 7436.564453 52.50853 6913.285156 56.00008 8861.80957 56.050201 12394.083008 72.081268 20230.712891 74.305931 8869.552734 77.725563 8766.595703 79.375977 8925.09668 84.04483 22189.75 90.037697 99578.804688 91.054733 57506.125 92.057938 38015.128906 92.550598 9886.933594 95.71183 9491.068359 105.07003 34075.070312 106.073486 18909.041016 112.112038 11647.972656 115.05442 17550.242188 117.07016 2633712.25 117.07692 24253.583984 118.032356 27620.726562 118.073463 1883541.25 118.087067 36556.503906 119.085648 12758.521484 129.102676 42640.699219 130.04985 96087.164062 131.053223 26705.302734 131.085602 1065902.5 132.088913 870109.4375 145.101364 99690.390625 146.087448 22458.798828 146.099625 1314696.875 147.076157 43272.554688 148.080276 16674.304688 156.084091 25886.65625 157.097809 13219.222656 160.119247 10703.633789 174.094849 63303.042969 175.10762 74908.21875 201.163712 710736.375 202.167099 1323958.75 203.121399 27587.535156 231.115433 60881.871094 243.064148 9642.927734 292.55954 8614.868164 348.195435 413936.40625 348.236176 70263.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H29NO4/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-21-18(20(24)25)12-13-19(22)23/h5,7-10,14,18,21H,2-4,6,11-13,15H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KYHUFJRLEZVUPT-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355079 SCANS=12052 60.28632 3896.11499 68.124237 4564.787109 69.070602 7119.893555 86.096916 10157.943359 88.039993 26569.242188 91.054764 48866.964844 92.550301 18560.226562 93.046371 4611.413086 98.091316 6231.61377 98.097023 62554.351562 102.037247 5540.851562 102.055542 11183.191406 105.070122 22275.949219 111.056679 4491.095215 115.054901 5415.553711 116.107246 77660.679688 117.070084 1132163.0 118.073181 29240.683594 119.08577 10830.714844 120.011337 5695.504395 128.143143 7082.854004 128.966232 5269.116699 129.069626 23269.890625 131.08551 470683.40625 132.089066 8260.511719 133.101227 12931.314453 143.085785 5655.200195 144.101791 162234.65625 145.101105 41908.101562 174.31218 4785.505859 183.794708 4387.22998 191.437759 5376.711914 196.206284 26398.916016 201.147934 4395.609375 201.163589 299714.6875 202.167953 13307.555664 232.24321 4819.741211 242.211258 23229.978516 302.247955 37141.023438 302.28125 10090.469727 339.305542 6226.195312 348.199127 63026.765625 348.244141 9869.634766 348.311188 86383.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355080 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C20H29NO4/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-21-18(20(24)25)12-13-19(22)23/h5,7-10,14,18,21H,2-4,6,11-13,15H2,1H3,(H,22,23)(H,24,25) INCHIAUX=KYHUFJRLEZVUPT-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355080 SCANS=12053 65.613022 21863.402344 68.044434 18231.074219 84.081284 58737.269531 84.317337 19809.435547 91.05471 365705.78125 92.057922 125725.25 92.549583 45418.761719 92.555 43080.921875 97.10141 55457.375 105.07029 168829.421875 106.073471 89525.164062 109.101624 44553.179688 115.054626 94600.070312 116.057739 38785.734375 117.035477 26825.328125 117.070129 14110387.0 117.087372 92623.765625 118.073433 6222573.0 118.090683 33346.851562 119.085701 71209.195312 120.08889 34285.980469 129.070251 25111.089844 130.073853 21378.933594 130.086441 78161.648438 131.085541 5626136.5 132.088882 3005689.25 145.101166 497649.625 146.104797 279071.9375 147.11319 43466.761719 148.060562 37698.378906 157.16803 22227.099609 159.116791 61282.105469 160.119858 42728.839844 201.163666 4111698.0 202.167007 4987054.5 202.20607 35379.496094 230.566956 24502.404297 348.272278 642200.125 END IONS BEGIN IONS TITLE=CCMSLIB00016355081 PEPMASS=347.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H30N2O3/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-22-18(20(24)25)12-13-19(21)23/h5,7-10,14,18,22H,2-4,6,11-13,15H2,1H3,(H2,21,23)(H,24,25) INCHIAUX=HCRNXQSKNYGKCF-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355081 SCANS=12054 51.780762 18292.605469 54.13747 18285.728516 63.112469 14908.833984 68.35994 22363.201172 74.256973 17996.646484 91.05468 137992.609375 92.550133 35976.875 92.555328 32446.298828 97.101822 27278.402344 105.070267 82910.320312 115.054611 38366.453125 117.070137 6782447.5 117.079147 37658.515625 119.085678 35325.257812 129.069916 28056.148438 130.049927 212589.84375 131.085571 2934211.0 145.101196 291002.03125 147.076355 100718.945312 151.690796 19387.236328 159.117096 46654.367188 170.389938 20490.160156 180.73642 22250.285156 201.163727 2796674.25 278.401398 23093.443359 347.231934 144993.03125 350.913177 22618.496094 368.774567 21010.720703 END IONS BEGIN IONS TITLE=CCMSLIB00016355082 PEPMASS=347.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C20H30N2O3/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-22-18(20(24)25)12-13-19(21)23/h5,7-10,14,18,22H,2-4,6,11-13,15H2,1H3,(H2,21,23)(H,24,25) INCHIAUX=HCRNXQSKNYGKCF-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355082 SCANS=12055 53.19891 39344.804688 62.373852 35650.90625 70.172752 38527.316406 83.516762 38977.824219 84.044998 91371.195312 91.054749 333389.15625 92.552094 135800.71875 97.101837 57318.78125 105.070236 213736.078125 112.331169 46123.382812 115.054367 111265.8125 117.053192 77052.453125 117.070107 18085904.0 119.085953 108634.359375 130.049759 589146.875 131.085541 7523267.5 145.101013 825712.875 147.076187 245654.234375 159.116669 105460.765625 201.163605 7488804.0 246.326523 46078.160156 276.451233 48621.507812 347.2323 271405.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016355083 PEPMASS=276.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCC(=O)O INCHI=InChI=1S/C17H25NO2/c1-2-3-4-6-11-16(13-18-14-17(19)20)12-15-9-7-5-8-10-15/h5,7-10,12,18H,2-4,6,11,13-14H2,1H3,(H,19,20) INCHIAUX=GCWXHSXIHUBHBI-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355083 SCANS=12056 84.830521 25850.371094 85.101608 39924.21875 91.054733 367703.65625 92.551514 123769.046875 97.101349 44706.707031 105.070251 163893.84375 115.054367 141268.375 115.086647 48103.03125 117.052719 124884.976562 117.070091 16448928.0 119.085564 56219.972656 129.069992 41379.292969 131.085526 6549601.5 133.1008 126337.742188 140.802567 25683.429688 145.101089 647016.1875 153.043716 32704.183594 154.251358 26348.423828 159.11647 71752.773438 174.091232 507262.9375 201.163605 3702700.75 217.133682 111790.851562 235.759888 27807.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016355084 PEPMASS=276.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCC(=O)O INCHI=InChI=1S/C17H25NO2/c1-2-3-4-6-11-16(13-18-14-17(19)20)12-15-9-7-5-8-10-15/h5,7-10,12,18H,2-4,6,11,13-14H2,1H3,(H,19,20) INCHIAUX=GCWXHSXIHUBHBI-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:914 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355084 SCANS=12057 66.404243 4300.157715 73.399384 4298.537109 78.380341 5193.51416 91.054619 51236.300781 92.552094 17611.916016 97.101898 7350.091309 105.070122 16547.78125 106.442879 4435.943848 109.101517 6357.464844 115.054764 15028.5625 117.070068 2205302.5 117.087029 13535.50293 119.085648 9702.166992 122.014832 4443.911133 126.705429 5172.489258 129.06987 4954.75293 131.08551 892564.5625 145.10112 79436.914062 159.11673 12406.915039 167.162247 4153.932129 185.367294 4748.704102 201.163651 531526.5 201.17865 4393.328613 203.808838 4252.323242 237.287781 5029.138672 END IONS BEGIN IONS TITLE=CCMSLIB00016355085 PEPMASS=375.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H34N2O3/c1-4-5-6-8-13-19(14-18-11-9-7-10-12-18)15-23-16-20(25)24-21(17(2)3)22(26)27/h7,9-12,14,17,21,23H,4-6,8,13,15-16H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=BZOSHJYHHJFLMZ-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355085 SCANS=12058 51.19413 108778.0 53.64901 97260.148438 63.376511 114810.53125 70.519547 133529.3125 72.081444 505723.15625 83.623337 127550.757812 91.054611 1357030.125 92.553398 450692.40625 97.101257 240030.625 105.070641 640189.3125 114.716743 119900.34375 115.054207 323924.25 117.070068 58469288.0 117.087593 429307.5625 118.086243 872292.3125 119.08577 207284.125 129.070465 175626.6875 129.10228 1832911.0 131.08551 25545516.0 139.710953 158115.890625 145.101028 2383795.5 157.097549 302411.53125 159.116516 290287.875 175.107742 1233645.75 198.314819 118844.125 198.535095 132796.828125 201.163559 18405644.0 214.674591 130846.742188 244.497345 142458.90625 330.684265 152873.234375 375.264496 284778.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016355086 PEPMASS=375.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C22H34N2O3/c1-4-5-6-8-13-19(14-18-11-9-7-10-12-18)15-23-16-20(25)24-21(17(2)3)22(26)27/h7,9-12,14,17,21,23H,4-6,8,13,15-16H2,1-3H3,(H,24,25)(H,26,27)/t21-/m0/s1 INCHIAUX=BZOSHJYHHJFLMZ-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355086 SCANS=12059 54.91724 2231.419922 62.50676 1853.793579 72.081528 3223.838623 91.054733 13894.703125 92.552528 12939.259766 97.101433 2816.51123 105.070259 7406.546387 115.054863 3974.492432 117.070107 609517.3125 118.086403 8284.101562 119.085487 3241.122559 125.545967 2311.178467 129.102066 20818.232422 131.085526 260249.46875 133.100922 5893.725098 145.101135 24821.644531 157.096573 3012.501953 175.107803 16321.709961 201.135849 3824.334229 201.14827 2813.01416 201.163635 214938.8125 223.517639 2451.539795 283.8461 2395.29834 375.264435 4861.836914 END IONS BEGIN IONS TITLE=CCMSLIB00016355087 PEPMASS=356.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H29N3O2/c1-2-3-4-6-11-18(12-17-9-7-5-8-10-17)14-23-20(21(25)26)13-19-15-22-16-24-19/h5,7-10,12,15-16,20,23H,2-4,6,11,13-14H2,1H3,(H,22,24)(H,25,26) INCHIAUX=MVJDRLRLSFKERN-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355087 SCANS=12060 51.5331 140485.703125 62.951672 136422.953125 66.705994 171700.0 84.212677 181669.109375 91.054733 1639547.375 92.551437 454404.96875 97.101631 255128.203125 104.040222 174160.765625 105.070473 903892.0 110.071617 3559659.75 115.054604 515077.5625 117.070084 77291560.0 119.085876 375472.25 125.832817 173496.515625 131.08551 33316640.0 136.381897 185577.140625 138.735321 165975.15625 145.101059 3299800.0 156.076691 4395501.0 159.116898 398484.0 201.163605 24921356.0 310.227051 312082.0 311.009949 176160.046875 312.242828 412225.8125 356.232513 5423446.5 356.266083 131683.734375 356.276642 231276.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355088 PEPMASS=356.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H29N3O2/c1-2-3-4-6-11-18(12-17-9-7-5-8-10-17)14-23-20(21(25)26)13-19-15-22-16-24-19/h5,7-10,12,15-16,20,23H,2-4,6,11,13-14H2,1H3,(H,22,24)(H,25,26) INCHIAUX=MVJDRLRLSFKERN-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355088 SCANS=12061 51.38501 261743.0 56.180672 337780.34375 58.65115 326404.65625 62.369221 242619.1875 71.072899 253843.765625 75.17083 255665.828125 75.691597 351937.25 83.274597 288543.78125 85.101929 333121.8125 91.054604 2761891.0 92.55201 1416246.625 97.101669 445487.3125 105.070168 1969419.5 110.071533 5666079.5 115.054077 749471.375 117.070084 135681584.0 119.085663 992100.1875 128.184265 299495.21875 131.08551 58615144.0 145.101166 6119657.0 156.064407 278459.0625 156.076538 10846832.0 156.08931 564989.75 159.116394 1083169.25 201.163589 55962240.0 218.036804 292372.125 235.973953 303722.125 302.961456 317327.96875 310.228485 639453.3125 312.241333 611447.6875 356.232788 16313836.0 356.278168 492246.5 362.225464 367121.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016355089 PEPMASS=356.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H29N3O2/c1-2-3-4-6-11-18(12-17-9-7-5-8-10-17)14-23-20(21(25)26)13-19-15-22-16-24-19/h5,7-10,12,15-16,20,23H,2-4,6,11,13-14H2,1H3,(H,22,24)(H,25,26) INCHIAUX=MVJDRLRLSFKERN-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355089 SCANS=12062 51.533772 182112.59375 53.438889 226033.296875 63.88168 192328.109375 79.71534 213502.625 91.054947 1494803.875 92.549858 821926.375 97.102074 326625.625 97.760406 203284.171875 105.070282 1229196.125 109.340973 220497.53125 110.071701 2910707.25 115.054581 484283.15625 117.053162 496650.125 117.070107 74609520.0 119.085533 381811.8125 131.07782 540201.25 131.085541 34349432.0 131.389572 234986.78125 145.101105 3150565.25 156.076736 5085753.5 159.11676 475196.625 161.659531 229025.515625 173.758347 238064.09375 187.005386 240984.921875 193.139252 233431.65625 201.163605 29222292.0 221.363617 241375.0625 312.242523 459689.34375 356.232788 7217612.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355090 PEPMASS=356.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H29N3O2/c1-2-3-4-6-11-18(12-17-9-7-5-8-10-17)14-23-20(21(25)26)13-19-15-22-16-24-19/h5,7-10,12,15-16,20,23H,2-4,6,11,13-14H2,1H3,(H,22,24)(H,25,26) INCHIAUX=MVJDRLRLSFKERN-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355090 SCANS=12063 72.100616 215918.28125 79.850578 172662.6875 91.054787 1396470.25 92.55127 870685.375 97.101242 272768.84375 98.225731 195441.8125 105.070427 1229183.125 105.501877 206073.578125 110.07164 2896776.0 115.054657 460617.1875 117.070084 73167000.0 117.087067 455602.15625 119.08577 436382.125 123.000542 199865.484375 127.491173 199390.65625 131.08551 32528810.0 145.100922 2818583.0 156.076782 4616825.5 159.116684 285848.875 201.16362 28861104.0 310.226501 448949.25 312.243164 243405.515625 327.504395 219177.46875 356.232727 7633006.0 356.277039 282925.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016355091 PEPMASS=378.215 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C21H29N3O2/c1-2-3-4-6-11-18(12-17-9-7-5-8-10-17)14-23-20(21(25)26)13-19-15-22-16-24-19/h5,7-10,12,15-16,20,23H,2-4,6,11,13-14H2,1H3,(H,22,24)(H,25,26) INCHIAUX=MVJDRLRLSFKERN-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1168 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355091 SCANS=12064 62.366901 1928.710205 67.379738 2142.47998 67.764221 1909.022583 91.054688 3656.367188 92.550713 3673.838623 92.555931 2598.497314 113.059433 3250.370117 117.042686 14842.413086 117.070053 75043.507812 121.97718 2274.067139 126.674026 2477.95166 131.085434 31851.892578 132.05307 33454.542969 133.037033 16518.960938 133.061096 4635.231445 145.10141 3903.306396 146.099701 28181.644531 156.076752 3757.33667 178.058548 31856.753906 192.874985 2597.032959 193.104431 2431.893555 201.164444 5108.386719 204.956314 2333.369385 220.981812 2703.364502 251.807343 2380.780029 293.929596 2638.195801 296.161987 2853.567627 303.338806 2723.039062 319.247955 2518.768311 334.224701 11990.133789 360.204956 3548.248291 378.215271 215616.78125 380.824432 2805.435059 401.566681 2734.571289 END IONS BEGIN IONS TITLE=CCMSLIB00016355092 PEPMASS=318.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@H]1CCSC1=O INCHI=InChI=1S/C19H27NOS/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-20-18-12-13-22-19(18)21/h5,7-10,14,18,20H,2-4,6,11-13,15H2,1H3/t18-/m0/s1 INCHIAUX=VUGIFBSVBCMHGG-SFHVURJKSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355092 SCANS=12065 52.69603 73004.078125 55.775742 68986.90625 55.957001 56784.027344 57.276859 57043.660156 57.836609 62045.648438 63.537811 59364.0 90.037598 121242.664062 91.054733 803300.8125 92.549942 394854.84375 92.556252 123682.4375 92.815338 69557.015625 94.386848 64370.464844 97.101624 83962.039062 104.946869 77000.359375 105.070091 328569.5 115.054581 227716.5625 117.070084 31114808.0 117.086998 172778.25 119.085854 160234.109375 125.212646 78648.476562 129.069458 78838.75 131.08551 12665293.0 145.10112 1267355.5 159.116608 201831.921875 174.57431 82622.234375 201.163589 10434633.0 260.168091 82076.046875 318.185486 147237.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355093 PEPMASS=332.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C21H33NO2/c1-4-6-7-9-14-19(15-18-12-10-8-11-13-18)16-22-20(21(23)24)17(3)5-2/h8,10-13,15,17,20,22H,4-7,9,14,16H2,1-3H3,(H,23,24)/t17-,20-/m0/s1 INCHIAUX=DSDWBHUISSYVDK-PXNSSMCTSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355093 SCANS=12066 59.864491 17926.210938 77.395218 19724.933594 83.322197 21210.578125 86.097031 54340.101562 88.810593 19385.728516 91.054657 298747.53125 92.550163 104170.296875 97.101486 44835.488281 105.070213 124078.0 115.054192 102925.007812 117.070107 11759482.0 119.085663 67738.171875 129.070175 28287.730469 130.050034 78845.710938 131.085526 5264045.5 132.101837 86166.304688 137.194626 23457.316406 138.300735 19785.285156 145.101257 488820.59375 147.115677 23099.742188 159.117081 50677.019531 159.159744 19702.142578 201.163651 4505589.0 224.396103 19277.730469 274.252869 106159.84375 299.695038 21921.791016 306.63092 21582.673828 314.142761 21285.962891 320.256805 83920.65625 332.220764 144896.6875 332.257172 98614.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016355094 PEPMASS=347.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCCCN)C(=O)O INCHI=InChI=1S/C21H34N2O2/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-20(21(24)25)14-9-10-15-22/h5,7-8,11-12,16,20,23H,2-4,6,9-10,13-15,17,22H2,1H3,(H,24,25) INCHIAUX=PSHOCFVVTAQLJO-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355094 SCANS=12067 50.29034 10500.375 51.023991 9664.942383 55.05518 8266.769531 57.070839 4750.173828 63.023788 9491.34375 66.415932 5381.491699 71.086197 9587.530273 71.974487 5390.407715 76.491226 5615.189453 77.039322 7823.147461 77.155083 5218.253418 81.070572 8971.818359 83.71637 6727.166992 84.08139 41243.238281 85.101799 14746.255859 88.418266 6838.246094 91.054741 255358.03125 92.550858 9156.655273 94.465118 5479.233887 97.101624 48844.265625 105.070297 140608.5 109.101471 27425.208984 115.054367 71955.710938 116.062393 15933.763672 117.038353 9941.189453 117.052696 66994.28125 117.056427 57179.367188 117.070137 11264885.0 117.083588 59245.417969 117.087486 74162.664062 117.092529 29664.902344 117.106682 11697.227539 118.073196 6270.955078 119.085823 62447.269531 123.116272 13453.889648 128.062271 9104.87207 128.07074 24501.695312 129.070343 25620.236328 130.077271 12872.96875 130.086288 91665.789062 131.06485 31510.140625 131.085556 4798684.0 131.106125 27382.625 133.101593 10454.735352 140.087601 6374.966309 145.101105 463066.34375 147.112488 45534.988281 159.116989 48801.386719 186.349762 6354.921387 201.114639 9234.140625 201.124664 29020.193359 201.163651 4714388.5 317.258911 11148.853516 318.551666 6342.835938 347.268829 396460.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355095 PEPMASS=347.269 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCC(N)C(=O)O INCHI=InChI=1S/C21H34N2O2/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-23-15-10-9-14-20(22)21(24)25/h5,7-8,11-12,16,20,23H,2-4,6,9-10,13-15,17,22H2,1H3,(H,24,25) INCHIAUX=GORYFDDITOYWSM-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355095 SCANS=12068 50.29034 10500.375 51.023991 9664.942383 55.05518 8266.769531 57.070839 4750.173828 63.023788 9491.34375 66.415932 5381.491699 71.086197 9587.530273 71.974487 5390.407715 76.491226 5615.189453 77.039322 7823.147461 77.155083 5218.253418 81.070572 8971.818359 83.71637 6727.166992 84.08139 41243.238281 85.101799 14746.255859 88.418266 6838.246094 91.054741 255358.03125 92.550858 9156.655273 94.465118 5479.233887 97.101624 48844.265625 105.070297 140608.5 109.101471 27425.208984 115.054367 71955.710938 116.062393 15933.763672 117.038353 9941.189453 117.052696 66994.28125 117.056427 57179.367188 117.070137 11264885.0 117.083588 59245.417969 117.087486 74162.664062 117.092529 29664.902344 117.106682 11697.227539 118.073196 6270.955078 119.085823 62447.269531 123.116272 13453.889648 128.062271 9104.87207 128.07074 24501.695312 129.070343 25620.236328 130.077271 12872.96875 130.086288 91665.789062 131.06485 31510.140625 131.085556 4798684.0 131.106125 27382.625 133.101593 10454.735352 140.087601 6374.966309 145.101105 463066.34375 147.112488 45534.988281 159.116989 48801.386719 186.349762 6354.921387 201.114639 9234.140625 201.124664 29020.193359 201.163651 4714388.5 317.258911 11148.853516 318.551666 6342.835938 347.268829 396460.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355096 PEPMASS=350.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C20H31NO2S/c1-3-4-5-7-12-18(15-17-10-8-6-9-11-17)16-21-19(20(22)23)13-14-24-2/h6,8-11,15,19,21H,3-5,7,12-14,16H2,1-2H3,(H,22,23)/t19-/m0/s1 INCHIAUX=ZIUJIBTZMHMQJT-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355096 SCANS=12069 53.58564 100423.367188 56.607208 93644.414062 57.35545 109389.1875 58.095669 108926.234375 59.527618 104281.226562 66.604103 112711.515625 74.894096 105354.421875 79.184624 108875.851562 84.044746 265315.09375 91.054749 2218862.5 92.547417 248745.828125 92.553848 571243.9375 97.101608 139571.15625 98.060448 199205.53125 102.055473 267137.0625 104.053017 122016.289062 105.070053 851474.75 115.054314 151620.171875 117.070061 25887850.0 118.073387 168483.75 119.077042 148580.234375 119.085091 293722.0625 130.049759 1524170.875 131.053452 279808.6875 131.08548 9964787.0 133.101593 174281.984375 145.100983 967329.5625 148.060287 349633.375 148.094879 277000.875 159.116959 147037.859375 160.017136 130089.640625 201.148575 84933.640625 201.163589 8836805.0 210.498291 122163.765625 257.745789 127847.09375 261.863403 120888.109375 304.226562 444999.78125 333.224121 1220706.625 350.228912 3270560.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355097 PEPMASS=350.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C20H31NO2S/c1-3-4-5-7-12-18(15-17-10-8-6-9-11-17)16-21-19(20(22)23)13-14-24-2/h6,8-11,15,19,21H,3-5,7,12-14,16H2,1-2H3,(H,22,23)/t19-/m0/s1 INCHIAUX=ZIUJIBTZMHMQJT-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355097 SCANS=12070 59.684841 245765.953125 69.664322 244314.53125 74.548927 299405.90625 81.283417 267302.3125 91.05471 977430.1875 92.54995 596647.0 92.555099 489520.53125 102.037849 352829.96875 105.070213 546921.875 111.604912 319020.625 115.05442 294760.84375 117.070099 51631992.0 131.085526 20210306.0 131.490738 288959.59375 145.101074 2187552.25 148.042587 869766.375 150.864334 294847.875 162.058365 925684.3125 201.16362 18533348.0 318.483368 367381.96875 350.21283 371960.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016355098 PEPMASS=333.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCCN)C(=O)O INCHI=InChI=1S/C20H32N2O2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-22-19(20(23)24)13-9-14-21/h5,7-8,10-11,15,19,22H,2-4,6,9,12-14,16,21H2,1H3,(H,23,24) INCHIAUX=HHIQHPVAEJTAKW-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355098 SCANS=12071 64.586113 199667.6875 70.065842 467871.84375 83.08638 234420.515625 91.054703 2119705.75 92.550789 2110035.25 97.101601 274339.375 105.070152 1129085.125 115.05481 784462.1875 115.08667 295423.96875 116.071022 1960590.375 117.070091 105993184.0 119.085793 535551.375 122.038582 236267.140625 131.085526 48668864.0 133.097504 286649.71875 141.445877 287350.21875 142.775848 273487.8125 145.100998 4629519.0 159.116379 548333.0625 201.148178 683064.125 201.163589 53098488.0 315.243011 415591.46875 316.226685 354841.46875 333.25351 10249557.0 333.294098 427360.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355099 PEPMASS=355.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCCN)C(=O)O INCHI=InChI=1S/C20H32N2O2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-22-19(20(23)24)13-9-14-21/h5,7-8,10-11,15,19,22H,2-4,6,9,12-14,16,21H2,1H3,(H,23,24) INCHIAUX=HHIQHPVAEJTAKW-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355099 SCANS=12072 51.46418 1695.429932 71.574539 1945.939087 74.983093 2354.455811 77.216957 1793.872681 79.914284 1982.112305 85.339172 2171.939697 92.55101 11307.226562 98.593231 2504.161133 117.07003 35885.285156 131.085373 15768.003906 131.73996 2177.733643 136.03624 2811.588135 138.016083 5208.695801 138.052551 29165.292969 141.273529 2866.142822 155.042038 3271.608154 201.164078 6489.630859 229.005859 3998.738037 231.757874 2674.892334 296.161865 4358.524414 337.223999 4224.246582 338.20816 14556.446289 355.197388 13118.009766 355.23526 50263.785156 355.279694 2981.434326 END IONS BEGIN IONS TITLE=CCMSLIB00016355100 PEPMASS=333.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCC(N)C(=O)O INCHI=InChI=1S/C20H32N2O2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-22-14-9-13-19(21)20(23)24/h5,7-8,10-11,15,19,22H,2-4,6,9,12-14,16,21H2,1H3,(H,23,24) INCHIAUX=LTRXQIVIAPCIIC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355100 SCANS=12073 64.586113 199667.6875 70.065842 467871.84375 83.08638 234420.515625 91.054703 2119705.75 92.550789 2110035.25 97.101601 274339.375 105.070152 1129085.125 115.05481 784462.1875 115.08667 295423.96875 116.071022 1960590.375 117.070091 105993184.0 119.085793 535551.375 122.038582 236267.140625 131.085526 48668864.0 133.097504 286649.71875 141.445877 287350.21875 142.775848 273487.8125 145.100998 4629519.0 159.116379 548333.0625 201.148178 683064.125 201.163589 53098488.0 315.243011 415591.46875 316.226685 354841.46875 333.25351 10249557.0 333.294098 427360.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355101 PEPMASS=355.235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCC(N)C(=O)O INCHI=InChI=1S/C20H32N2O2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-22-14-9-13-19(21)20(23)24/h5,7-8,10-11,15,19,22H,2-4,6,9,12-14,16,21H2,1H3,(H,23,24) INCHIAUX=LTRXQIVIAPCIIC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355101 SCANS=12074 51.46418 1695.429932 71.574539 1945.939087 74.983093 2354.455811 77.216957 1793.872681 79.914284 1982.112305 85.339172 2171.939697 92.55101 11307.226562 98.593231 2504.161133 117.07003 35885.285156 131.085373 15768.003906 131.73996 2177.733643 136.03624 2811.588135 138.016083 5208.695801 138.052551 29165.292969 141.273529 2866.142822 155.042038 3271.608154 201.164078 6489.630859 229.005859 3998.738037 231.757874 2674.892334 296.161865 4358.524414 337.223999 4224.246582 338.20816 14556.446289 355.197388 13118.009766 355.23526 50263.785156 355.279694 2981.434326 END IONS BEGIN IONS TITLE=CCMSLIB00016355102 PEPMASS=366.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C24H31NO2/c1-2-3-4-7-16-22(17-20-12-8-5-9-13-20)19-25-23(24(26)27)18-21-14-10-6-11-15-21/h5-6,8-15,17,23,25H,2-4,7,16,18-19H2,1H3,(H,26,27) INCHIAUX=KQENXHLLBPVTOP-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355102 SCANS=12075 51.57439 9004.558594 52.586861 7787.438965 65.355019 7598.930664 74.408463 8830.956055 76.407387 9638.098633 78.410072 8062.495605 88.040077 13932.963867 90.606812 9536.035156 91.054581 108889.757812 92.551064 43987.171875 97.101601 15012.277344 100.056938 9768.030273 105.070351 70111.195312 115.054642 26742.783203 117.053093 24568.757812 117.070084 4100142.75 119.085876 32313.144531 120.065758 23267.546875 120.081177 33202.296875 128.115601 10104.652344 129.069595 18869.171875 130.932602 9190.805664 131.085526 1629477.375 145.101135 157967.375 146.044067 11412.616211 149.077286 11842.498047 159.116852 19173.570312 166.052948 15048.023438 166.0867 12453.898438 168.459152 11198.607422 201.163589 1341814.875 227.829819 10336.023438 320.228668 11578.673828 341.094635 10671.232422 348.229034 13490.249023 355.036407 13421.729492 366.242523 58341.726562 366.906006 12103.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016355103 PEPMASS=316.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN1CCCC1C(=O)O INCHI=InChI=1S/C20H29NO2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-21-14-9-13-19(21)20(22)23/h5,7-8,10-11,15,19H,2-4,6,9,12-14,16H2,1H3,(H,22,23) INCHIAUX=AQXRRHACIMTXON-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355103 SCANS=12076 51.312851 4190.705566 55.181259 5165.935059 62.162102 6136.044922 65.910744 4692.986816 73.761452 5493.107422 81.069618 5356.447266 85.749527 5360.222656 89.033218 5570.565918 91.054749 30530.908203 92.55117 17172.316406 105.070412 30525.869141 114.054893 7075.972168 115.054512 10855.696289 115.64724 6166.807129 116.062843 7730.544922 116.070877 17928.365234 117.070084 1697442.125 117.183167 5510.915039 119.085892 7709.089355 131.085526 740999.1875 133.101486 11291.198242 145.101242 68505.390625 148.042786 11266.179688 150.03862 16291.250977 150.057648 5776.299316 155.683563 5506.203125 156.091248 6052.044922 201.148132 11027.499023 201.163605 727438.1875 243.242249 6472.777832 258.844147 5837.573242 316.141998 9459.583984 316.227203 53762.964844 316.265808 21577.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016355104 PEPMASS=316.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN1CCCC1C(=O)O INCHI=InChI=1S/C20H29NO2/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-21-14-9-13-19(21)20(22)23/h5,7-8,10-11,15,19H,2-4,6,9,12-14,16H2,1H3,(H,22,23) INCHIAUX=AQXRRHACIMTXON-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355104 SCANS=12077 54.05302 16773.404297 61.998501 16870.935547 64.757889 17256.849609 67.185822 20330.953125 72.625801 21834.925781 79.332222 18487.136719 79.92421 20313.111328 91.054688 157353.390625 92.549248 35579.757812 92.553963 24710.208984 97.101448 33521.410156 105.070396 69630.203125 114.054741 28664.302734 115.054977 57898.945312 116.070419 39843.058594 116.523247 21120.248047 117.07003 7372405.0 119.085762 50218.203125 123.116623 29126.933594 131.085464 3197598.0 136.164429 21682.892578 145.100967 285846.375 151.459747 24788.871094 159.116745 31597.787109 201.163528 2879677.5 280.012146 28779.503906 316.227295 183214.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CO)C(=O)O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)13-19-17(14-20)18(21)22/h5,7-10,12,17,19-20H,2-4,6,11,13-14H2,1H3,(H,21,22) INCHIAUX=PGZFUAZJUAKPGO-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355105 SCANS=12078 58.894741 32347.195312 60.08374 30142.630859 61.31303 31598.535156 62.94825 28461.572266 63.9529 27595.8125 68.423401 28213.451172 68.888908 30512.589844 70.24556 34654.507812 91.054626 497262.59375 92.553658 43076.097656 97.101181 41806.160156 101.066833 35115.4375 105.07032 300766.28125 106.05011 37936.671875 109.101624 53176.519531 115.054764 148332.171875 117.037788 45128.828125 117.053162 118335.367188 117.070107 21932488.0 119.085564 52699.605469 129.069992 45211.445312 131.085541 9323875.0 145.101044 863790.5 159.116928 139607.296875 201.163605 6530529.5 229.234619 38575.117188 252.759979 39343.859375 306.180298 60332.304688 306.243195 71879.195312 END IONS BEGIN IONS TITLE=CCMSLIB00016355106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CO)C(=O)O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)13-19-17(14-20)18(21)22/h5,7-10,12,17,19-20H,2-4,6,11,13-14H2,1H3,(H,21,22) INCHIAUX=PGZFUAZJUAKPGO-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355106 SCANS=12079 54.212372 6859.135742 54.215389 6157.524414 55.218449 6669.080566 56.286598 6491.296387 60.093891 7738.036133 67.449944 7254.180176 67.619766 8115.088867 67.968102 9202.076172 71.318253 7711.247559 71.323067 6732.680664 77.183899 7326.985352 91.054764 99405.242188 92.54937 11216.492188 92.554863 8765.861328 95.588951 6829.744141 97.101334 11345.804688 105.070251 50182.703125 106.050102 9701.862305 107.035049 8278.180664 115.054527 34316.136719 117.070107 3950393.5 117.087433 26718.580078 119.085777 16310.916016 129.07019 10366.798828 131.085556 1601988.25 145.101074 149509.421875 159.116714 24959.261719 176.128128 8790.913086 187.934952 7668.879883 201.163635 1130221.0 202.560287 10000.705078 209.436417 8678.515625 217.170761 9679.897461 260.174774 10706.683594 262.19101 71542.289062 278.184906 19232.242188 288.171265 12534.146484 289.536865 8118.378418 306.180695 498860.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016355107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C19H29NO3/c1-3-4-5-7-12-17(13-16-10-8-6-9-11-16)14-20-18(15(2)21)19(22)23/h6,8-11,13,15,18,20-21H,3-5,7,12,14H2,1-2H3,(H,22,23) INCHIAUX=RARGNTAXNHDQPY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355107 SCANS=12080 58.833759 115747.4375 72.081459 798672.125 83.08606 150492.25 85.1017 160366.09375 86.096733 767616.9375 91.054741 5246464.0 92.551498 736717.3125 97.101646 205301.28125 105.070213 2544969.5 105.67009 154002.75 115.054329 415792.03125 117.070091 66956460.0 117.087547 455571.625 118.073463 388110.5625 118.08638 998458.5625 119.077423 283432.78125 119.085709 650687.9375 131.08551 27703110.0 133.101257 314718.78125 145.101166 2205614.25 147.117249 159063.734375 156.927246 135159.296875 159.116837 179488.765625 176.372513 142291.96875 192.439072 131895.25 201.163605 21124006.0 206.846909 138497.984375 274.252686 5204903.5 298.796204 160280.59375 302.193756 281903.84375 320.257904 14271880.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C19H29NO3/c1-3-4-5-7-12-17(13-16-10-8-6-9-11-16)14-20-18(15(2)21)19(22)23/h6,8-11,13,15,18,20-21H,3-5,7,12,14H2,1-2H3,(H,22,23) INCHIAUX=RARGNTAXNHDQPY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:781 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355108 SCANS=12081 54.481331 18860.601562 55.04995 20511.185547 55.054901 18390.84375 55.721882 16072.995117 60.71479 19241.632812 72.779762 21236.966797 85.561348 22062.113281 91.054672 195026.546875 92.55172 31768.193359 105.069992 120638.515625 115.054321 50311.03125 117.070084 9287814.0 117.087097 52527.835938 118.068802 22703.806641 119.085747 55093.785156 131.085495 3792648.75 145.101074 349107.03125 159.117004 37473.550781 201.163574 3001632.75 244.567917 23901.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016355109 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)O)C(C)O INCHI=InChI=1S/C19H29NO3/c1-3-4-5-7-12-17(13-16-10-8-6-9-11-16)14-20-18(15(2)21)19(22)23/h6,8-11,13,15,18,20-21H,3-5,7,12,14H2,1-2H3,(H,22,23) INCHIAUX=RARGNTAXNHDQPY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355109 SCANS=12082 50.476082 8979.876953 62.44873 10388.390625 74.519447 11255.765625 88.507271 11004.753906 91.054764 92901.710938 92.55204 47326.375 97.101799 15115.6875 97.395042 11520.5625 105.070396 41992.472656 115.054413 25196.431641 116.242813 10857.604492 117.053123 25033.910156 117.070084 3947859.0 117.087059 17122.214844 117.256157 11206.950195 120.066353 17724.847656 131.08551 1653089.625 145.101028 154000.859375 157.612305 13374.067383 159.116577 16301.961914 161.731506 12099.242188 201.163544 1272128.875 202.594574 10943.077148 204.903854 12706.013672 213.983459 11844.329102 249.160538 11487.518555 256.074524 11776.248047 266.411713 11537.238281 269.610718 11162.902344 274.252136 17552.697266 320.256989 28375.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016355110 PEPMASS=405.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C26H32N2O2/c1-2-3-4-6-13-21(16-20-11-7-5-8-12-20)18-27-25(26(29)30)17-22-19-28-24-15-10-9-14-23(22)24/h5,7-12,14-16,19,25,27-28H,2-4,6,13,17-18H2,1H3,(H,29,30) INCHIAUX=DDOMHXPCTALGOJ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355110 SCANS=12083 70.823357 2275.768311 86.941963 2458.786621 91.05497 11451.128906 92.550117 7084.095703 92.555344 2681.665039 93.503273 2575.881348 105.070549 3084.441406 117.070084 403473.1875 130.065186 11082.77832 131.085495 165372.84375 131.262741 2461.883545 132.78006 2298.403809 144.081253 3769.748779 145.101196 17208.763672 188.070312 12948.425781 201.163589 111955.804688 240.174881 4154.541504 243.208572 2597.952148 244.113663 3149.588867 266.605896 2758.386719 297.171783 5074.560059 300.097961 2870.279297 328.204712 4012.406982 342.222626 3037.919434 358.66217 2453.768311 378.130402 2913.776855 388.226471 38294.875 405.322449 3287.989502 END IONS BEGIN IONS TITLE=CCMSLIB00016355111 PEPMASS=405.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C26H32N2O2/c1-2-3-4-6-13-21(16-20-11-7-5-8-12-20)18-27-25(26(29)30)17-22-19-28-24-15-10-9-14-23(22)24/h5,7-12,14-16,19,25,27-28H,2-4,6,13,17-18H2,1H3,(H,29,30) INCHIAUX=DDOMHXPCTALGOJ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355111 SCANS=12084 50.00174 72960.1875 89.306282 74294.453125 91.054626 752560.3125 92.553062 104477.664062 105.070122 489465.40625 115.054703 218984.34375 117.070068 28193830.0 119.085411 194107.1875 119.54969 98084.789062 129.069901 214330.375 130.065338 722085.0625 131.08551 12291190.0 144.080154 385358.59375 145.101105 1268235.125 146.059753 279213.3125 159.091843 126562.78125 159.117142 150496.890625 160.075897 82269.570312 164.70929 76213.9375 180.080704 95950.125 188.070267 1135471.875 200.070648 184246.828125 201.163635 9020901.0 201.178909 94631.84375 202.086731 109635.234375 217.095993 99338.90625 240.174362 130583.742188 244.111435 323382.28125 250.835968 86669.671875 314.133545 92257.90625 316.205078 196458.46875 328.204102 292272.3125 342.221008 181871.546875 388.226257 2835433.5 405.25116 225176.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016355112 PEPMASS=382.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C24H31NO3/c1-2-3-4-6-11-21(16-19-9-7-5-8-10-19)18-25-23(24(27)28)17-20-12-14-22(26)15-13-20/h5,7-10,12-16,23,25-26H,2-4,6,11,17-18H2,1H3,(H,27,28) INCHIAUX=SSBKRMAHDJDJKH-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355112 SCANS=12085 63.753922 15770.692383 72.940903 12669.444336 80.240067 18281.023438 91.054749 271560.375 92.548897 28919.353516 92.554764 33965.261719 97.101593 18035.779297 97.626617 13995.239258 104.787773 13177.298828 105.070343 76997.851562 115.054733 52466.589844 117.070107 6938157.5 119.08577 36895.375 131.085541 3097716.25 133.101303 20204.089844 136.075363 28410.705078 137.04187 19765.800781 145.101196 255928.59375 147.068115 14330.395508 165.054672 45727.238281 180.083878 390172.1875 182.080948 47050.710938 191.918823 16163.229492 201.163635 2107750.5 205.793732 19634.416016 206.892349 15553.505859 208.080566 27634.890625 265.100128 34848.167969 331.426819 16938.416016 382.180267 52233.050781 382.234161 15670.570312 382.332581 20004.224609 END IONS BEGIN IONS TITLE=CCMSLIB00016355113 PEPMASS=382.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C24H31NO3/c1-2-3-4-6-11-21(16-19-9-7-5-8-10-19)18-25-23(24(27)28)17-20-12-14-22(26)15-13-20/h5,7-10,12-16,23,25-26H,2-4,6,11,17-18H2,1H3,(H,27,28) INCHIAUX=SSBKRMAHDJDJKH-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355113 SCANS=12086 69.827904 22890.261719 83.743767 15785.929688 84.989616 17357.080078 85.101509 26006.626953 85.596268 19601.255859 88.03463 33991.292969 88.039864 455624.65625 91.054733 647640.0625 92.552223 84528.4375 95.777313 17872.84375 97.101387 44801.910156 105.070213 210313.96875 109.101501 38772.3125 109.108627 20538.597656 112.534592 19199.509766 115.05423 147300.453125 117.032753 20640.316406 117.070107 17651754.0 117.083603 110031.117188 117.087173 115443.640625 119.085953 94313.421875 129.069946 53533.5 131.085541 7293021.5 131.105637 49864.605469 132.08078 126102.617188 133.101074 34736.855469 134.10434 21473.1875 136.075195 70302.835938 137.041946 44809.832031 145.089493 25875.144531 145.10112 746553.125 159.116425 82260.523438 162.058258 356629.59375 165.054306 135875.171875 178.087006 45474.46875 180.083939 798973.3125 180.099823 41026.722656 182.048615 30432.898438 182.080994 76266.328125 190.068619 27828.380859 199.773941 22057.269531 201.16362 5325501.0 208.078415 23962.117188 223.933014 20268.066406 265.100067 67617.9375 336.325958 59553.648438 382.17984 73000.859375 382.23703 30145.667969 382.329468 66467.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016355114 PEPMASS=382.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C24H31NO3/c1-2-3-4-6-11-21(16-19-9-7-5-8-10-19)18-25-23(24(27)28)17-20-12-14-22(26)15-13-20/h5,7-10,12-16,23,25-26H,2-4,6,11,17-18H2,1H3,(H,27,28) INCHIAUX=SSBKRMAHDJDJKH-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355114 SCANS=12087 50.141819 4487.299316 52.799141 4785.234375 53.072182 6849.011719 53.316238 4899.42041 56.050331 8352.298828 91.049179 13904.402344 91.054733 211410.421875 91.060387 9185.775391 92.551064 12074.358398 100.362267 5563.944336 101.85202 6343.607422 105.070343 19200.681641 111.145569 5875.885254 114.673897 5897.427734 115.054741 13842.702148 116.812263 5779.948242 117.070091 2331873.0 117.087029 13643.5 117.674408 6885.402832 118.433578 5466.546875 119.085777 12795.131836 129.070053 7027.325684 131.085526 977121.25 136.075577 13794.547852 137.041977 40501.761719 145.101135 95937.03125 146.736755 6314.208496 159.116882 7224.144043 165.054382 10800.210938 175.106567 8828.899414 178.084778 6418.603516 179.997391 6433.688477 180.083954 525542.875 182.080872 10934.566406 190.068253 14349.306641 201.065689 6752.047363 201.163635 695898.625 201.17865 7141.988281 208.078171 19718.056641 237.105148 12101.457031 265.099518 44315.269531 265.15448 6647.438965 382.130798 9929.619141 382.177643 99053.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016355115 PEPMASS=318.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C(=O)O)C(C)C INCHI=InChI=1S/C20H31NO2/c1-4-5-6-8-13-18(14-17-11-9-7-10-12-17)15-21-19(16(2)3)20(22)23/h7,9-12,14,16,19,21H,4-6,8,13,15H2,1-3H3,(H,22,23) INCHIAUX=BKZZDGYRRDJGIP-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch1_P7_A4.mzML:scan:1905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355115 SCANS=12088 50.435661 1675.68042 50.56889 1674.178345 55.99276 1647.544312 57.44363 1542.075195 70.041969 1755.891968 91.054901 4055.024414 92.551353 2951.586426 103.084442 2030.55188 117.070099 130937.625 131.08551 52844.160156 133.100937 3441.826904 145.101242 4577.172363 197.054977 2035.195068 201.163651 27905.521484 201.193207 2154.311035 245.445511 2119.038818 318.241882 6364.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016355116 PEPMASS=330.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H19NO8/c16-8(10(17)11(18)12(19)14(22)23)6-15-9(13(20)21)7-4-2-1-3-5-7/h1-5,8-12,15-19H,6H2,(H,20,21)(H,22,23)/t8-,9?,10+,11+,12-/m0/s1 INCHIAUX=FPFWZDJCWDMZKG-SRNJKDFUSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355116 SCANS=12089 53.052189 63627.851562 61.817841 63614.171875 71.013474 94365.335938 75.320427 86541.945312 79.054916 734129.4375 81.034042 204900.78125 82.528221 85557.648438 84.044746 108947.164062 85.029091 105269.40625 91.054718 624151.875 92.550163 243493.4375 92.55526 80383.3125 95.049599 116526.203125 96.0448 92530.039062 97.028816 301648.78125 105.070168 131431.78125 106.065376 1792583.375 107.049423 2836144.25 114.055267 379202.90625 115.039124 425491.78125 118.056862 87785.648438 118.065247 1872663.375 120.081039 955379.1875 124.039383 140030.15625 125.023376 2711944.75 132.055115 80660.664062 132.057983 47125.632812 132.065353 2241566.0 132.080276 488420.8125 133.049561 1059971.125 135.043961 16303064.0 136.075653 268664.90625 142.050034 140702.0625 143.033981 99206.96875 148.07547 300326.40625 150.075943 314352.4375 150.862839 76845.148438 152.070572 1514268.625 153.054382 129070.859375 154.739471 82442.453125 160.06041 585034.0625 160.072968 128286.007812 164.070358 2553247.5 164.084579 91612.546875 178.070877 9740534.0 178.085129 435626.375 178.379807 77701.84375 190.086716 87321.398438 192.101944 276324.75 194.081757 104432.359375 196.081436 4625865.0 196.100067 122654.445312 204.101791 112120.15625 208.096542 1111248.125 216.165573 87444.140625 219.087997 98793.929688 220.096298 1362175.875 230.080276 81172.984375 234.918243 83307.4375 236.09079 271771.25 238.106735 827740.1875 248.091202 355876.21875 254.101837 330640.375 266.101898 13357633.0 281.050598 82196.132812 284.112366 33751736.0 294.09549 131576.4375 294.757507 98772.226562 312.069305 174482.125 312.107117 7041489.0 312.144989 141647.515625 330.036102 370562.71875 330.051819 234913.578125 330.117737 55945552.0 330.181519 336164.4375 330.198853 370782.375 330.223328 155406.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016355117 PEPMASS=352.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1ccccc1 INCHI=InChI=1S/C14H19NO8/c16-8(10(17)11(18)12(19)14(22)23)6-15-9(13(20)21)7-4-2-1-3-5-7/h1-5,8-12,15-19H,6H2,(H,20,21)(H,22,23)/t8-,9?,10+,11+,12-/m0/s1 INCHIAUX=FPFWZDJCWDMZKG-SRNJKDFUSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355117 SCANS=12090 54.515091 4050.609131 64.838493 2281.010742 67.673058 2634.019043 78.549728 2299.764404 92.550537 4780.208984 105.693527 3122.937744 110.800667 2533.105957 114.055397 4102.263184 129.030884 8895.179688 135.005386 4085.072266 142.062332 3397.570801 144.06485 4744.074707 145.73613 2582.249756 148.13324 2770.759277 157.02597 10942.271484 164.030609 3215.685791 170.081055 14071.185547 174.090881 5347.590332 175.094467 11511.956055 182.043213 4105.269531 188.091202 12119.145508 198.075897 6912.517578 200.052719 119204.242188 201.036453 4649.14502 216.086365 11252.237305 218.006439 5675.041016 218.019394 12527.999023 218.028381 10732.420898 218.063232 2158357.5 218.106705 14906.727539 230.063217 5853.179688 232.0802 3950.091797 234.09697 5587.233887 262.090881 3326.509277 263.624481 2744.792969 289.719208 2928.156494 290.099487 25816.796875 306.09137 6249.245117 308.109344 14925.633789 311.6185 2672.647217 316.102417 12893.519531 334.087463 24444.722656 334.115662 19016.357422 335.128387 4751.914551 352.099274 1249408.875 352.189728 12416.838867 END IONS BEGIN IONS TITLE=CCMSLIB00016355118 PEPMASS=405.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H20N2O11/c18-9-2-1-6(4-8(9)17(27)28)3-7(14(23)24)16-5-10(19)11(20)12(21)13(22)15(25)26/h1-2,4,7,10-13,16,18-22H,3,5H2,(H,23,24)(H,25,26)/t7-,10-,11+,12+,13-/m0/s1 INCHIAUX=PBOVHHKNDSMKEV-HPMQQCADSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355118 SCANS=12091 57.034161 3231.309082 71.013008 10764.43457 73.028526 5354.615234 81.033623 9774.103516 85.028648 3287.799072 92.550407 11374.318359 96.044388 3201.772217 97.02874 23999.521484 99.043861 9135.709961 101.276176 4118.036133 103.038689 4387.551758 114.055153 6858.366699 114.562042 3096.248291 115.039261 29470.177734 117.044907 3800.015625 120.044701 3459.267578 120.056374 9548.253906 124.038887 3517.029297 125.014183 5606.565918 125.023376 145279.578125 131.058899 2986.434814 132.065628 19577.878906 133.049622 34969.859375 145.039871 3948.641846 146.047256 6498.295898 146.059387 12392.223633 147.05455 9100.663086 147.067261 16736.585938 148.039047 4009.233154 152.033752 9925.054688 153.208466 3659.105225 159.05307 4012.9104 160.05957 9277.37793 163.049667 14800.173828 163.061981 2834.501709 164.034271 14381.47168 166.049683 41368.230469 168.029053 25467.128906 171.05513 3475.750244 174.054657 4509.879883 175.049622 12449.735352 178.070908 22448.96875 180.052505 4076.520508 181.060577 226696.328125 187.479065 2844.786133 188.055725 16543.585938 193.060638 222723.15625 193.075409 3255.606689 195.05867 5744.727051 195.076309 99804.492188 196.079681 3781.341064 207.076355 65438.238281 210.03949 40381.390625 211.071182 45566.230469 211.115494 4947.792969 217.060638 4614.38623 223.070557 19520.880859 227.065826 50673.402344 231.076492 3040.632324 235.070847 5213.505859 239.065933 116288.734375 248.07605 3772.042969 253.081161 19524.390625 259.071075 10577.672852 261.086212 6014.605469 267.09729 5456.728027 269.076385 8496.637695 276.075409 3472.45459 277.081665 18783.125 279.097687 5868.367188 281.075684 3307.638184 283.092346 8447.967773 287.062836 3263.511475 293.084961 3921.067627 295.092224 134717.234375 295.118927 2587.354492 305.075928 11377.488281 306.084869 2995.927246 311.089417 10980.131836 313.103058 23001.958984 323.086884 54278.039062 329.098206 4818.206055 341.09729 572619.8125 359.060028 3562.084961 359.107758 484252.125 367.180878 6438.503906 369.091675 5921.676758 376.187744 6227.871582 387.102783 313402.84375 405.113373 1064782.125 END IONS BEGIN IONS TITLE=CCMSLIB00016355119 PEPMASS=427.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H20N2O11/c18-9-2-1-6(4-8(9)17(27)28)3-7(14(23)24)16-5-10(19)11(20)12(21)13(22)15(25)26/h1-2,4,7,10-13,16,18-22H,3,5H2,(H,23,24)(H,25,26)/t7-,10-,11+,12+,13-/m0/s1 INCHIAUX=PBOVHHKNDSMKEV-HPMQQCADSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355119 SCANS=12092 69.259743 1972.448486 71.618553 1949.089355 85.90844 2160.060303 90.977272 2524.129883 92.549789 2921.015625 93.509422 2181.37793 104.992607 3003.976318 120.98777 2898.797607 121.56559 2612.95874 146.251205 2448.214844 187.02179 3093.890381 194.961639 6193.590332 212.97168 4537.980469 218.063309 29467.708984 223.01857 50512.992188 233.098358 5070.179688 238.950317 4248.848145 262.949432 7258.982422 275.062317 4396.150879 280.026611 3539.990967 409.084778 36752.757812 427.095245 648646.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016355120 PEPMASS=369.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c2c1 INCHI=InChI=1S/C17H24N2O7/c1-26-10-2-3-12-11(6-10)9(7-19-12)4-5-18-8-13(20)14(21)15(22)16(23)17(24)25/h2-3,6-7,13-16,18-23H,4-5,8H2,1H3,(H,24,25)/t13-,14+,15+,16-/m0/s1 INCHIAUX=UPZXPYZHWHCJID-JJXSEGSLSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1735 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355120 SCANS=12093 50.235378 2715.333984 52.019581 3646.766846 60.19651 2573.272949 84.080994 4662.34082 86.060577 7219.867188 89.59079 3184.8125 92.551971 16894.296875 98.914467 3152.292236 118.05014 23364.240234 125.023643 6677.625977 126.054817 4377.71582 130.065109 8712.147461 131.07254 6177.681152 132.065399 49727.113281 133.049759 4214.88916 143.072739 18486.53125 144.065414 123037.75 144.113144 11163.083008 145.116257 4296.480469 148.075439 54543.015625 148.086212 5525.295898 154.050003 11049.37207 159.067596 71931.492188 160.071487 81067.15625 162.055099 52016.8125 162.077316 12388.953125 162.09108 240680.34375 172.060608 6163.370117 174.032974 4466.360352 174.059616 27442.535156 174.066742 17009.214844 174.091141 3669338.0 174.156952 3975.741455 176.070343 5755.621094 178.070389 12720.160156 190.07074 370456.46875 196.081619 25460.873047 208.040237 4850.445312 208.081314 771135.125 211.057419 3200.57666 216.086777 5253.12793 227.599213 3908.562256 234.096649 16677.400391 248.113312 26739.244141 294.118225 4136.083496 306.131653 3486.471924 313.83316 4071.406738 351.180267 6102.404785 369.164368 1455192.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355121 PEPMASS=369.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c2c1 INCHI=InChI=1S/C17H24N2O7/c1-26-10-2-3-12-11(6-10)9(7-19-12)4-5-18-8-13(20)14(21)15(22)16(23)17(24)25/h2-3,6-7,13-16,18-23H,4-5,8H2,1H3,(H,24,25)/t13-,14+,15+,16-/m0/s1 INCHIAUX=UPZXPYZHWHCJID-JJXSEGSLSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355121 SCANS=12094 55.120411 2387.215088 55.553921 2489.563965 73.029381 2783.979736 92.552483 3957.457764 98.06031 3288.848145 111.280617 3274.540283 125.023064 5167.413086 131.072235 4736.827637 132.064606 3417.705078 133.049988 3878.027588 133.241226 2653.492188 143.072617 9202.066406 144.065475 97918.273438 144.079941 7450.414062 147.066772 4317.177734 148.075638 32671.982422 154.049423 8130.802734 159.067688 49525.554688 160.06279 4735.494141 160.075516 58022.625 162.077393 9707.430664 162.09108 165891.078125 174.091171 2552573.5 174.122253 18218.289062 176.06601 6486.810547 178.071091 15393.814453 184.049347 3114.967529 186.177811 2607.716309 188.067017 3457.784424 190.07074 257743.171875 196.081635 21736.123047 204.086502 6358.824219 208.081314 508350.46875 222.096695 9729.547852 303.922241 3318.337402 306.13089 16402.582031 328.113983 6696.095703 337.108093 14271.391602 351.155304 8526.806641 369.166656 899522.25 369.295166 7848.446777 END IONS BEGIN IONS TITLE=CCMSLIB00016355122 PEPMASS=391.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c2c1 INCHI=InChI=1S/C17H24N2O7/c1-26-10-2-3-12-11(6-10)9(7-19-12)4-5-18-8-13(20)14(21)15(22)16(23)17(24)25/h2-3,6-7,13-16,18-23H,4-5,8H2,1H3,(H,24,25)/t13-,14+,15+,16-/m0/s1 INCHIAUX=UPZXPYZHWHCJID-JJXSEGSLSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355122 SCANS=12095 87.936592 2205.966064 97.784767 3745.425049 102.099747 2775.006104 119.007584 3957.157715 135.004517 7988.193848 147.117401 2616.839355 149.022781 10185.043945 153.015274 6568.024902 157.010803 5420.269531 159.066544 3024.943359 169.010406 3758.854248 171.026703 4281.766602 174.09108 110642.171875 183.025452 3528.279541 187.021378 17561.347656 200.052902 16047.59668 201.036148 9547.314453 210.474731 2677.968018 212.052704 12878.176758 213.099609 18116.650391 218.043671 4259.45166 218.063339 76136.4375 225.099426 297402.84375 225.117035 4563.595215 225.122391 4872.29248 230.063187 120461.476562 231.322784 2847.800293 237.099243 5874.79541 239.114685 8943.249023 255.109497 8559.033203 293.126465 7444.295898 297.120422 33700.550781 311.134888 6330.157715 318.304749 3101.166748 328.113861 9652.469727 334.005188 2778.236816 355.125397 22272.777344 359.123291 3261.856689 372.263092 3494.087646 373.136261 642502.5625 390.151398 2763.288818 391.146759 1002995.375 391.251465 6012.308594 END IONS BEGIN IONS TITLE=CCMSLIB00016355123 PEPMASS=309.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C11H24N4O6/c12-3-1-2-4-14-11(13)15-5-6(16)7(17)8(18)9(19)10(20)21/h6-9,16-19H,1-5,12H2,(H,20,21)(H3,13,14,15)/t6-,7+,8+,9-/m0/s1 INCHIAUX=UBAHMWZNPCOXFM-KDXUFGMBSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355123 SCANS=12096 56.69326 2015.810913 60.056252 4063.517822 69.327454 2277.658203 72.081497 30939.167969 77.29287 2209.049561 80.494698 2884.374023 84.081413 17149.617188 90.772163 2340.904297 90.977119 81565.929688 97.076447 21242.453125 98.096893 3309.588867 104.992592 45970.6875 107.164513 2400.504395 114.093788 3025.052246 114.10276 411250.0625 133.049759 2893.36792 133.221375 3082.92627 139.099182 10320.443359 158.963867 27731.033203 169.985611 8034.440918 172.965485 9866.25293 172.97934 70179.765625 174.112183 45287.761719 184.001343 3121.088379 184.560455 2543.461426 186.112854 2822.290283 204.123123 15775.557617 214.108047 4012.54834 215.10463 7762.084961 216.134216 7657.84375 218.675201 2972.296387 227.10318 19417.958984 229.119583 7535.582031 232.117477 84145.1875 240.304611 2504.413086 240.902588 3828.312744 240.967377 15769.863281 241.117828 12445.674805 246.144791 2960.657227 250.105011 6089.441406 250.128036 464140.09375 274.138458 4810.896973 275.123962 4518.789062 291.134003 2511.694824 291.16568 135861.703125 292.149628 38679.960938 292.178894 3464.535645 309.082703 4500.062988 309.178192 689253.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355124 PEPMASS=309.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C11H24N4O6/c12-11(13)15-4-2-1-3-14-5-6(16)7(17)8(18)9(19)10(20)21/h6-9,14,16-19H,1-5H2,(H,20,21)(H4,12,13,15)/t6-,7+,8+,9-/m0/s1 INCHIAUX=XOLPQFYRMZQRAD-KDXUFGMBSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355124 SCANS=12097 56.69326 2015.810913 60.056252 4063.517822 69.327454 2277.658203 72.081497 30939.167969 77.29287 2209.049561 80.494698 2884.374023 84.081413 17149.617188 90.772163 2340.904297 90.977119 81565.929688 97.076447 21242.453125 98.096893 3309.588867 104.992592 45970.6875 107.164513 2400.504395 114.093788 3025.052246 114.10276 411250.0625 133.049759 2893.36792 133.221375 3082.92627 139.099182 10320.443359 158.963867 27731.033203 169.985611 8034.440918 172.965485 9866.25293 172.97934 70179.765625 174.112183 45287.761719 184.001343 3121.088379 184.560455 2543.461426 186.112854 2822.290283 204.123123 15775.557617 214.108047 4012.54834 215.10463 7762.084961 216.134216 7657.84375 218.675201 2972.296387 227.10318 19417.958984 229.119583 7535.582031 232.117477 84145.1875 240.304611 2504.413086 240.902588 3828.312744 240.967377 15769.863281 241.117828 12445.674805 246.144791 2960.657227 250.105011 6089.441406 250.128036 464140.09375 274.138458 4810.896973 275.123962 4518.789062 291.134003 2511.694824 291.16568 135861.703125 292.149628 38679.960938 292.178894 3464.535645 309.082703 4500.062988 309.178192 689253.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355125 PEPMASS=355.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_galacturonic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O9/c12-11(13)15-24-2-1-4(9(20)21)14-3-5(16)6(17)7(18)8(19)10(22)23/h4-8,14,16-19H,1-3H2,(H,20,21)(H,22,23)(H4,12,13,15)/t4-,5-,6+,7+,8-/m0/s1 INCHIAUX=YMRFDUNHNWPLMX-TXXZRHAASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355125 SCANS=12098 51.98959 2778.713135 52.21777 2687.552734 58.04081 4175.016113 59.165539 2504.858398 60.05637 5201.269531 70.065804 3413.326172 72.045036 51054.683594 74.060333 3199.939941 76.051247 23285.431641 83.007683 3126.026855 85.73011 3080.956543 86.060738 4671.759766 88.039818 3916.433594 88.600281 2993.542725 90.67852 2797.193359 92.550468 7765.384766 102.055359 5211.879395 105.070518 4355.104492 114.055206 7036.937988 115.039391 5674.411621 116.070168 5402.71875 116.074074 3427.039062 116.082047 39673.011719 118.050034 397417.25 125.023201 9869.173828 128.070236 4341.316895 130.049927 4940.358887 132.065567 12200.854492 132.08049 10266.613281 133.049301 3947.08252 134.060196 14602.303711 144.06546 61351.421875 144.081085 4406.632812 148.075348 38287.101562 154.049881 4754.510742 158.081497 4708.958984 160.0383 3015.945801 160.044952 4195.289062 160.048599 4303.908691 160.073639 2076590.0 160.103149 4794.030762 160.107803 4056.486816 162.075882 6943.219727 170.0811 13083.177734 176.882492 3321.522217 177.099411 3703.287109 178.070908 27830.828125 180.064896 4385.166992 182.093216 3002.028809 188.091599 8166.263184 190.070786 152088.09375 196.081451 36789.082031 198.075089 5112.988281 204.088348 3347.045898 208.061234 6859.42334 208.081314 280562.4375 208.101364 6918.348633 210.12764 3728.453857 216.086411 96783.671875 232.082535 3937.0896 234.077927 7587.777344 234.096848 553848.6875 252.107971 4682.029785 262.092224 16939.533203 278.085358 5732.503906 278.783875 3322.618164 280.102295 76213.398438 295.119141 3653.828125 296.097412 3501.999512 298.11496 4503.884766 308.899536 6940.721191 309.143127 6067.081543 313.123413 5114.632812 337.136414 40985.316406 355.147003 1523344.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355126 PEPMASS=355.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_galacturonic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N4O9/c12-11(13)15-24-2-1-4(9(20)21)14-3-5(16)6(17)7(18)8(19)10(22)23/h4-8,14,16-19H,1-3H2,(H,20,21)(H,22,23)(H4,12,13,15)/t4-,5-,6+,7+,8-/m0/s1 INCHIAUX=YMRFDUNHNWPLMX-TXXZRHAASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355126 SCANS=12099 52.44294 2196.12207 52.53162 2568.780518 79.05526 2521.748047 92.552818 2993.827148 93.000381 1996.984375 100.021873 26553.599609 105.07019 150055.4375 105.076317 2108.614014 108.527878 2082.572998 133.620834 2406.606689 144.080612 40827.945312 145.083771 2512.779053 146.026917 212823.375 146.036026 3500.284912 161.106857 8615.291992 174.091049 5517.17627 210.127457 1222339.625 309.838562 2761.808594 316.620361 2645.940674 355.144897 23100.677734 355.369232 3229.24292 END IONS BEGIN IONS TITLE=CCMSLIB00016355127 PEPMASS=355.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_galacturonic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H22N4O9/c12-4(9(20)21)1-2-24-15-11(13)14-3-5(16)6(17)7(18)8(19)10(22)23/h4-8,16-19H,1-3,12H2,(H,20,21)(H,22,23)(H3,13,14,15)/t4-,5-,6+,7+,8-/m0/s1 INCHIAUX=QTWSGENSENPSND-TXXZRHAASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355127 SCANS=12100 51.98959 2778.713135 52.21777 2687.552734 58.04081 4175.016113 59.165539 2504.858398 60.05637 5201.269531 70.065804 3413.326172 72.045036 51054.683594 74.060333 3199.939941 76.051247 23285.431641 83.007683 3126.026855 85.73011 3080.956543 86.060738 4671.759766 88.039818 3916.433594 88.600281 2993.542725 90.67852 2797.193359 92.550468 7765.384766 102.055359 5211.879395 105.070518 4355.104492 114.055206 7036.937988 115.039391 5674.411621 116.070168 5402.71875 116.074074 3427.039062 116.082047 39673.011719 118.050034 397417.25 125.023201 9869.173828 128.070236 4341.316895 130.049927 4940.358887 132.065567 12200.854492 132.08049 10266.613281 133.049301 3947.08252 134.060196 14602.303711 144.06546 61351.421875 144.081085 4406.632812 148.075348 38287.101562 154.049881 4754.510742 158.081497 4708.958984 160.0383 3015.945801 160.044952 4195.289062 160.048599 4303.908691 160.073639 2076590.0 160.103149 4794.030762 160.107803 4056.486816 162.075882 6943.219727 170.0811 13083.177734 176.882492 3321.522217 177.099411 3703.287109 178.070908 27830.828125 180.064896 4385.166992 182.093216 3002.028809 188.091599 8166.263184 190.070786 152088.09375 196.081451 36789.082031 198.075089 5112.988281 204.088348 3347.045898 208.061234 6859.42334 208.081314 280562.4375 208.101364 6918.348633 210.12764 3728.453857 216.086411 96783.671875 232.082535 3937.0896 234.077927 7587.777344 234.096848 553848.6875 252.107971 4682.029785 262.092224 16939.533203 278.085358 5732.503906 278.783875 3322.618164 280.102295 76213.398438 295.119141 3653.828125 296.097412 3501.999512 298.11496 4503.884766 308.899536 6940.721191 309.143127 6067.081543 313.123413 5114.632812 337.136414 40985.316406 355.147003 1523344.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355128 PEPMASS=355.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_galacturonic acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C11H22N4O9/c12-4(9(20)21)1-2-24-15-11(13)14-3-5(16)6(17)7(18)8(19)10(22)23/h4-8,16-19H,1-3,12H2,(H,20,21)(H,22,23)(H3,13,14,15)/t4-,5-,6+,7+,8-/m0/s1 INCHIAUX=QTWSGENSENPSND-TXXZRHAASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:604 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355128 SCANS=12101 52.44294 2196.12207 52.53162 2568.780518 79.05526 2521.748047 92.552818 2993.827148 93.000381 1996.984375 100.021873 26553.599609 105.07019 150055.4375 105.076317 2108.614014 108.527878 2082.572998 133.620834 2406.606689 144.080612 40827.945312 145.083771 2512.779053 146.026917 212823.375 146.036026 3500.284912 161.106857 8615.291992 174.091049 5517.17627 210.127457 1222339.625 309.838562 2761.808594 316.620361 2645.940674 355.144897 23100.677734 355.369232 3229.24292 END IONS BEGIN IONS TITLE=CCMSLIB00016355129 PEPMASS=332.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C14H21NO8/c16-8-2-1-7(5-9(8)17)3-4-15-6-10(18)11(19)12(20)13(21)14(22)23/h1-2,5,10-13,15-21H,3-4,6H2,(H,22,23)/t10-,11+,12+,13-/m0/s1 INCHIAUX=KCDWWYCQNRSYNR-LOWDOPEQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355129 SCANS=12102 52.41573 2223.155762 59.844219 2404.192871 65.039818 2654.627686 69.034409 4351.844238 71.013443 3207.025879 71.094994 3027.262695 73.029007 2883.410889 73.484543 2557.334961 82.239357 2534.502686 83.031723 5938.268555 85.028633 5633.493652 85.949219 2502.716553 91.054703 47826.863281 92.552872 10826.113281 97.028969 13340.556641 98.060181 7472.048828 106.065514 3014.645264 109.064812 4677.689941 114.054878 8485.532227 115.039139 13507.764648 118.065193 3175.705322 119.049362 58046.582031 125.023392 71586.140625 132.065506 64115.113281 133.049438 33285.027344 135.044144 15512.030273 136.039078 61518.125 136.048264 5573.834961 137.059555 1309011.875 137.081146 8527.058594 138.054779 14162.686523 140.037048 6270.045898 143.033966 3643.047363 144.065323 12895.175781 148.039139 46605.683594 149.059723 10140.128906 150.075729 6384.381836 152.036942 14810.702148 152.069809 3439.754883 154.049622 41296.378906 154.085938 10070.696289 160.060074 11505.360352 160.072845 3129.408447 162.054672 5630.669922 163.073395 2637.147949 166.049683 81345.0 166.071472 3344.915527 166.085968 80118.867188 178.047989 4598.331543 178.070755 315112.6875 180.076324 3807.821533 180.100372 4265.400391 186.054703 2976.363037 188.07048 5190.369141 190.07048 40489.96875 196.081314 235923.3125 200.052322 5887.815918 203.057037 4765.121582 208.08139 33102.273438 214.050079 5019.866211 216.065613 12979.038086 218.063034 45149.851562 221.104233 9666.126953 232.059814 7448.370117 238.105667 6685.582031 250.070602 7498.039551 250.129211 3217.462402 250.906235 2844.083496 252.121887 4847.089355 256.117432 51496.890625 260.05481 5530.789551 266.101685 7596.485352 268.081512 6630.171875 268.110748 13594.78125 278.065643 31279.503906 284.113159 7597.091309 285.11618 3950.401611 286.121155 41713.652344 292.146362 2889.786621 296.075714 23503.673828 296.111877 11143.833984 300.074432 10603.862305 314.087585 23693.544922 314.121643 180959.15625 332.098999 135211.453125 332.132965 2545850.75 332.176483 19971.208984 332.198486 12788.546875 332.216949 15647.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016355130 PEPMASS=282.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C10H19NO8/c12-5(4-11-3-1-2-6(13)14)7(15)8(16)9(17)10(18)19/h5,7-9,11-12,15-17H,1-4H2,(H,13,14)(H,18,19)/t5-,7+,8+,9-/m0/s1 INCHIAUX=YCVAEUYSNJZXNK-HKVUECMASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355130 SCANS=12103 50.68277 13848.478516 61.02935 26432.341797 65.458382 13570.134766 69.034111 53443.433594 70.065659 70885.367188 70.528282 39063.253906 71.013367 30199.041016 73.028999 22084.253906 76.016647 14561.541016 81.033798 52500.664062 85.028847 39108.199219 85.386253 17971.4375 86.055412 23702.820312 86.060608 610732.9375 86.607246 16742.035156 87.044594 884202.8125 87.049019 10913.980469 87.050102 29067.193359 92.554169 56743.613281 97.02903 126435.929688 98.060448 1545864.25 99.008049 58444.609375 99.044418 48957.179688 102.055168 18428.617188 104.070969 200503.921875 104.992348 31102.076172 105.069893 112444.117188 112.07576 278203.375 114.055077 70136.648438 115.039192 131326.453125 116.070824 637340.0 125.014343 17349.572266 125.023399 460145.15625 125.032303 11606.850586 126.091164 47394.53125 128.070312 147693.625 130.086166 48522.886719 132.065369 392178.71875 133.049408 243144.5 136.075363 34046.835938 138.091461 28248.148438 140.070496 279569.875 142.049637 19793.261719 142.086121 65053.667969 144.987167 172500.640625 146.080933 67715.546875 150.075989 28210.929688 152.070923 30722.373047 154.085999 62911.457031 156.986832 79627.296875 158.081482 34583.1875 160.060272 69471.53125 164.070587 106694.882812 166.085724 112562.25 170.081284 41075.84375 171.088562 190989.265625 176.091293 31890.253906 178.07074 834331.9375 178.530746 17432.443359 182.08107 102198.828125 184.09668 59329.714844 185.817444 19513.037109 188.091522 209913.46875 188.106415 34011.671875 192.065247 56415.246094 196.081512 182975.34375 200.091537 2097130.75 202.107147 35471.703125 206.08284 25452.285156 206.102142 470148.625 210.076218 38955.808594 218.082397 27528.289062 218.1017 165860.171875 223.019043 219167.953125 228.086349 66812.726562 236.093994 32019.230469 236.113022 191778.0625 241.028854 335071.09375 246.071472 30817.222656 246.096771 727191.125 252.172791 19563.533203 264.106232 1761411.25 264.218018 17618.583984 282.053192 96631.492188 282.11792 16640031.0 282.168152 49848.925781 282.183044 113009.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016355131 PEPMASS=290.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O6/c15-7(8(16)9(17)10(18)11(19)20)4-12-2-1-6-3-13-5-14-6/h3,5,7-10,12,15-18H,1-2,4H2,(H,13,14)(H,19,20)/t7-,8+,9+,10-/m0/s1 INCHIAUX=MRJJZJXTVHEJIU-JLIMGVALSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1824 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355131 SCANS=12104 72.53212 38783.117188 81.033974 30833.857422 82.053436 53178.824219 83.060951 2759774.25 86.0606 22713.236328 92.549217 59601.15625 92.554718 50327.082031 95.055832 25674.216797 95.060791 1559431.125 96.044884 26952.720703 97.02887 25674.097656 101.436707 29147.669922 111.04467 24620.685547 112.087196 572136.1875 115.038681 34766.847656 124.08699 759347.25 125.023239 147190.59375 128.070084 26807.345703 132.065613 68536.039062 133.049667 89992.460938 138.102341 239749.21875 144.065384 421700.46875 150.10257 96451.984375 154.0979 68171.601562 155.973862 51483.335938 161.094528 44485.167969 162.075867 46670.605469 162.102753 79778.9375 166.096909 35537.949219 172.060623 37274.175781 174.102798 118538.507812 174.968658 67796.03125 178.072479 292068.15625 178.097168 1481464.5 178.113007 61261.28125 187.016632 24047.171875 190.056503 18214.287109 190.070862 1133318.375 190.097519 744981.0625 194.092438 40023.683594 196.081558 201103.5625 196.108322 176354.265625 208.081406 865987.3125 208.103287 34519.242188 208.107925 41834.367188 218.091705 45639.433594 254.113235 471017.3125 272.123627 5304341.0 290.066376 179911.265625 290.081909 175476.4375 290.134094 28300650.0 290.188019 134432.15625 290.202026 182770.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355132 PEPMASS=290.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C11H19N3O6/c15-7(8(16)9(17)10(18)11(19)20)4-12-2-1-6-3-13-5-14-6/h3,5,7-10,12,15-18H,1-2,4H2,(H,13,14)(H,19,20)/t7-,8+,9+,10-/m0/s1 INCHIAUX=MRJJZJXTVHEJIU-JLIMGVALSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355132 SCANS=12105 51.479111 12582.818359 55.818481 14287.248047 68.050018 27782.074219 72.531982 43309.558594 75.438507 14254.37207 82.053307 31841.384766 82.379593 14980.473633 83.060966 2024156.5 83.065628 40268.523438 83.068321 33433.097656 86.060204 18637.404297 92.551598 77725.226562 95.060806 1216021.5 95.065903 18533.837891 96.044456 25457.140625 99.04422 18428.658203 102.697403 14437.327148 112.079697 25693.478516 112.087189 469831.90625 115.0392 39750.082031 124.086998 635615.8125 125.023453 149007.828125 126.054741 18435.287109 132.065094 44979.960938 133.049423 53532.671875 135.599808 14869.071289 138.10228 208032.984375 144.065475 291031.375 150.102554 99671.09375 154.049759 21802.476562 154.097382 27571.017578 161.094696 48042.75 162.075333 19047.464844 162.102448 44537.792969 174.102646 99061.992188 175.394699 16594.640625 178.072495 228124.984375 178.097244 1128398.125 190.070694 846938.0625 190.09726 498530.65625 196.081177 162086.71875 196.108292 124647.90625 203.506134 16089.140625 208.081451 607422.1875 208.10817 36005.839844 218.091553 21211.693359 226.119293 26558.646484 236.10321 33641.332031 254.070389 22564.646484 254.11293 380004.1875 272.123657 4230465.5 290.066254 140267.4375 290.082092 104698.453125 290.134155 21522204.0 290.201721 133236.25 290.279236 37468.015625 293.328369 19115.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355133 PEPMASS=367.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C13H26N4O8/c14-6(11(22)23)3-1-2-4-16-13(15)17-5-7(18)8(19)9(20)10(21)12(24)25/h6-10,18-21H,1-5,14H2,(H,22,23)(H,24,25)(H3,15,16,17)/t6-,7-,8+,9+,10-/m0/s1 INCHIAUX=DQYCIJJXVFRXIA-OEZYJKACSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355133 SCANS=12106 60.05637 6877.291504 61.379162 2569.225586 63.17749 2404.239014 69.769302 3065.987305 84.081352 218288.4375 85.065483 5761.910156 86.060493 16704.779297 86.096931 41803.636719 87.044502 4806.100098 91.793983 5688.154785 92.552963 5791.120605 93.176804 2818.667969 97.075897 3634.453125 98.060181 3841.343506 98.096733 17845.193359 99.092102 30253.908203 99.692467 2705.215088 104.070763 4744.759766 109.076317 12696.657227 111.091713 15270.928711 112.075737 20598.255859 114.091614 5204.094727 118.761703 2770.704102 121.84565 3287.419922 125.023239 10976.633789 126.093384 4548.519043 126.102608 69560.789062 127.086632 75523.320312 127.315567 2624.57373 128.109329 3741.97168 128.118225 112402.65625 129.102097 8752.52832 130.086029 21082.916016 132.065445 5974.243164 133.049194 4151.468262 140.071045 3041.878662 141.101944 11101.771484 142.086395 12671.532227 144.113007 593584.25 154.08606 30859.392578 154.097397 14903.517578 155.081085 3957.266846 157.14444 8995.024414 158.100739 2986.29834 158.116028 3222.817139 160.060226 4460.29248 172.09642 144652.359375 172.108429 34245.75 173.092178 6954.129883 174.090607 19061.380859 175.242081 3584.251221 177.102127 5904.42334 178.070999 24374.539062 185.092087 8323.958008 188.055191 5683.788574 188.12793 12817.162109 189.134201 6611.998535 196.081528 30938.8125 200.091156 16491.390625 206.066956 3523.428467 207.112701 6763.650391 211.155304 9898.005859 216.101471 2990.372803 225.123291 6657.344238 228.123444 4022.974121 242.148972 3676.593018 244.095139 4552.793945 244.117798 48379.089844 246.096573 32696.400391 246.132965 27312.130859 262.127899 124656.835938 263.15921 3599.2771 264.104889 3374.979736 264.114899 3503.223389 264.143707 37133.570312 269.113098 10256.949219 271.128998 8369.74707 274.893311 3236.236328 286.140137 9596.768555 287.122955 15735.685547 288.153961 10798.658203 289.13913 41592.207031 290.123016 22658.53125 304.150269 15117.646484 305.180603 27509.287109 306.165436 12981.989258 307.149353 114243.140625 308.133148 79279.4375 320.112885 5616.240234 323.194214 3403.631836 325.158875 15452.942383 331.160675 9596.616211 332.144348 17080.140625 333.129181 20843.261719 349.171082 454443.03125 350.120453 5764.225098 350.155945 52907.378906 367.060303 3004.182129 367.181519 2244095.75 390.676392 3495.96167 END IONS BEGIN IONS TITLE=CCMSLIB00016355134 PEPMASS=367.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H26N4O8/c14-13(15)16-4-2-1-3-6(11(22)23)17-5-7(18)8(19)9(20)10(21)12(24)25/h6-10,17-21H,1-5H2,(H,22,23)(H,24,25)(H4,14,15,16)/t6-,7-,8+,9+,10-/m0/s1 INCHIAUX=IIHFEMAIODERRS-OEZYJKACSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355134 SCANS=12107 60.05637 6877.291504 61.379162 2569.225586 63.17749 2404.239014 69.769302 3065.987305 84.081352 218288.4375 85.065483 5761.910156 86.060493 16704.779297 86.096931 41803.636719 87.044502 4806.100098 91.793983 5688.154785 92.552963 5791.120605 93.176804 2818.667969 97.075897 3634.453125 98.060181 3841.343506 98.096733 17845.193359 99.092102 30253.908203 99.692467 2705.215088 104.070763 4744.759766 109.076317 12696.657227 111.091713 15270.928711 112.075737 20598.255859 114.091614 5204.094727 118.761703 2770.704102 121.84565 3287.419922 125.023239 10976.633789 126.093384 4548.519043 126.102608 69560.789062 127.086632 75523.320312 127.315567 2624.57373 128.109329 3741.97168 128.118225 112402.65625 129.102097 8752.52832 130.086029 21082.916016 132.065445 5974.243164 133.049194 4151.468262 140.071045 3041.878662 141.101944 11101.771484 142.086395 12671.532227 144.113007 593584.25 154.08606 30859.392578 154.097397 14903.517578 155.081085 3957.266846 157.14444 8995.024414 158.100739 2986.29834 158.116028 3222.817139 160.060226 4460.29248 172.09642 144652.359375 172.108429 34245.75 173.092178 6954.129883 174.090607 19061.380859 175.242081 3584.251221 177.102127 5904.42334 178.070999 24374.539062 185.092087 8323.958008 188.055191 5683.788574 188.12793 12817.162109 189.134201 6611.998535 196.081528 30938.8125 200.091156 16491.390625 206.066956 3523.428467 207.112701 6763.650391 211.155304 9898.005859 216.101471 2990.372803 225.123291 6657.344238 228.123444 4022.974121 242.148972 3676.593018 244.095139 4552.793945 244.117798 48379.089844 246.096573 32696.400391 246.132965 27312.130859 262.127899 124656.835938 263.15921 3599.2771 264.104889 3374.979736 264.114899 3503.223389 264.143707 37133.570312 269.113098 10256.949219 271.128998 8369.74707 274.893311 3236.236328 286.140137 9596.768555 287.122955 15735.685547 288.153961 10798.658203 289.13913 41592.207031 290.123016 22658.53125 304.150269 15117.646484 305.180603 27509.287109 306.165436 12981.989258 307.149353 114243.140625 308.133148 79279.4375 320.112885 5616.240234 323.194214 3403.631836 325.158875 15452.942383 331.160675 9596.616211 332.144348 17080.140625 333.129181 20843.261719 349.171082 454443.03125 350.120453 5764.225098 350.155945 52907.378906 367.060303 3004.182129 367.181519 2244095.75 390.676392 3495.96167 END IONS BEGIN IONS TITLE=CCMSLIB00016355135 PEPMASS=310.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C11H19NO9/c13-4-1-5(10(18)19)12(2-4)3-6(14)7(15)8(16)9(17)11(20)21/h4-9,13-17H,1-3H2,(H,18,19)(H,20,21)/t4?,5?,6-,7+,8+,9-/m0/s1 INCHIAUX=ITJWSUNRQCLEMF-YDERHKKPSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355135 SCANS=12108 60.786079 18566.601562 68.050171 90726.304688 73.028976 35341.441406 74.757607 17284.472656 77.526611 32340.958984 80.049698 16558.890625 81.728249 16765.058594 85.02887 45554.550781 86.055489 26096.324219 86.060593 449974.375 87.044113 23253.513672 88.039352 18752.671875 92.550438 57546.59375 97.028442 41633.753906 99.008163 31097.333984 99.387177 17082.951172 100.076057 281044.8125 112.075577 52781.105469 114.055061 145360.546875 115.039131 136093.28125 116.070587 213718.0 118.104813 18920.462891 118.857513 23782.529297 120.585228 20166.333984 125.023399 245352.203125 128.070404 89249.992188 130.08667 21365.654297 132.065445 798248.625 132.075546 30117.357422 133.040482 22475.238281 133.049484 290558.15625 142.086258 28368.125 143.281158 18545.748047 144.065384 1514883.625 152.09166 21767.279297 154.085938 31701.144531 158.081085 651836.75 164.069931 31755.169922 174.075577 39535.332031 182.080887 166157.828125 184.096375 30979.904297 188.091766 219802.84375 199.083801 141681.296875 200.091537 52014.515625 210.075104 35574.613281 216.08699 37312.140625 218.102112 154907.59375 228.086487 255440.515625 234.096954 151855.71875 246.096817 3047874.0 246.132355 128234.875 264.10733 7281126.0 264.14151 390346.28125 264.167542 36384.023438 274.091766 188358.71875 292.068268 37249.519531 292.102203 1989827.625 292.130188 60198.546875 310.038605 112151.960938 310.112793 16873750.0 310.143829 636110.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355136 PEPMASS=376.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H21NO10/c17-8-2-1-6(4-9(8)18)3-7(14(23)24)16-5-10(19)11(20)12(21)13(22)15(25)26/h1-2,4,7,10-13,16-22H,3,5H2,(H,23,24)(H,25,26)/t7?,10-,11+,12+,13-/m0/s1 INCHIAUX=QDURDYGWRQBMLK-WEZQPVIRSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355136 SCANS=12109 53.532681 4552.248535 56.713131 4523.38916 59.06097 6487.277344 60.04496 5743.834961 64.228783 4496.222656 69.034119 5733.059082 70.520752 5032.320801 71.013138 12801.933594 73.028976 5542.058594 77.039139 6720.387207 81.033813 20448.335938 82.527481 6466.564941 84.044838 10300.742188 85.028763 12904.09375 88.039757 5808.764648 92.548302 23030.396484 92.554893 28131.080078 94.028839 9429.386719 96.044479 8355.663086 97.028923 30533.25 99.007698 8424.427734 99.044159 4924.19043 102.055191 11428.911133 105.178238 5303.256836 107.049271 11978.579102 109.964958 4880.62793 111.04451 29059.570312 114.055237 44933.496094 115.039101 52708.230469 118.06501 12451.900391 119.049004 11881.072266 123.043808 33092.625 124.03894 12322.638672 125.01403 10171.196289 125.023361 291934.75 132.056183 9630.461914 132.06546 145185.078125 133.049515 74039.273438 134.059753 5671.870605 135.044037 198101.96875 137.059448 127820.429688 139.038803 335404.59375 139.047409 4233.404785 139.050018 7076.827148 142.0495 14886.911133 143.033646 11079.145508 146.060059 38764.511719 147.044113 6761.322266 149.059219 21060.248047 150.075516 7041.533203 150.669754 5971.935059 151.062668 59358.285156 152.07045 393559.65625 152.080688 5028.731934 153.053619 11572.551758 160.060547 45104.207031 161.043488 6092.571289 161.059052 17192.839844 162.055084 39150.621094 163.038757 119696.8125 164.070374 601132.1875 164.080688 9399.856445 164.084976 12617.578125 166.071304 6170.249512 166.086105 275510.1875 166.096222 3361.93457 173.058838 8063.412109 176.055405 4789.799316 176.070648 22688.712891 177.054092 11265.094727 178.070557 326593.5 178.085861 70896.898438 181.033279 14243.469727 181.049316 325444.75 181.061783 5059.491211 188.055405 43796.332031 188.069901 9292.949219 189.055664 5432.234863 190.085342 10040.770508 194.080597 21222.505859 196.081299 116173.601562 198.058456 11483.319336 198.07576 122896.242188 202.084839 7838.530762 210.075958 127915.914062 219.08902 12857.552734 220.096085 9954.980469 222.074707 7626.321777 224.091507 35373.820312 230.081451 11454.385742 232.095963 7606.622559 234.060791 32133.654297 236.090179 29588.564453 238.106918 10453.929688 240.064056 7256.697754 248.091293 13211.401367 249.630341 5492.135254 250.106232 9599.972656 252.070602 11037.898438 254.10173 83772.804688 266.10202 182068.46875 276.08493 28337.359375 282.097595 15656.546875 284.112671 66365.148438 294.09671 44488.554688 300.107788 16286.378906 312.107208 1455801.375 330.036469 23163.216797 330.117737 2828257.25 330.18045 11393.104492 330.199768 19528.519531 340.101776 6629.133789 358.112579 495705.09375 358.159485 8518.014648 376.023682 30802.765625 376.12323 4385517.0 376.199982 19890.201172 376.223785 30178.761719 END IONS BEGIN IONS TITLE=CCMSLIB00016355137 PEPMASS=310.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO8/c1-5(2)3-6(11(18)19)13-4-7(14)8(15)9(16)10(17)12(20)21/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t6?,7-,8+,9+,10-/m0/s1 INCHIAUX=DBPPUAPCUKKXRX-IFBLZCKPSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355137 SCANS=12110 57.03421 14762.564453 61.029282 18388.423828 63.917561 9738.261719 65.097557 9236.929688 66.025558 11073.610352 66.925453 9281.327148 67.892357 9811.574219 68.050323 52361.574219 71.013382 15525.398438 73.028893 30718.693359 77.526497 24919.318359 80.050003 27001.21875 81.03389 17696.396484 85.02877 42423.082031 86.060623 391054.84375 86.096748 20901.746094 87.044411 20008.064453 88.039528 22525.576172 90.739952 9190.383789 92.552689 13278.432617 94.065269 14940.873047 97.028397 33565.160156 99.007874 16787.017578 99.043701 13181.569336 100.076073 275090.0 112.0756 40070.5 114.055222 123334.578125 115.039253 103175.515625 116.070877 173625.515625 125.023468 226262.234375 128.070572 76390.429688 130.085526 17022.570312 132.065506 805849.875 132.074448 14885.998047 132.102417 11834.59375 133.040344 17929.230469 133.049561 242730.3125 136.075211 21475.876953 140.07045 17642.353516 142.049622 10480.329102 142.085999 12416.913086 144.065475 1287102.75 144.075165 13283.21875 144.077744 15827.839844 148.07547 12608.494141 154.086365 12895.663086 158.08107 553444.3125 158.090393 7876.074707 158.094543 19425.904297 164.070053 20260.390625 168.349609 12868.290039 170.080231 15302.199219 174.055801 11498.619141 174.075516 18929.373047 178.071686 19544.019531 182.08078 126922.40625 184.096741 20179.527344 186.038544 10354.703125 186.076462 26034.880859 188.091568 161791.140625 192.063721 12433.999023 199.083633 117959.4375 200.0914 16083.298828 200.127213 26115.365234 210.075745 17910.441406 212.180725 11517.549805 216.086807 19642.177734 218.102295 167800.3125 218.136932 13740.654297 228.08638 247510.40625 230.102768 31152.714844 234.097229 138844.0625 246.096939 2810184.75 246.133163 225198.171875 264.048676 46422.554688 264.107513 6326896.5 264.142578 575609.0 264.16806 34383.0 274.091309 158498.15625 292.077301 34852.46875 292.102386 1872407.875 292.135559 92516.914062 309.997284 15259.352539 310.018005 35834.617188 310.039215 120048.351562 310.054199 115398.570312 310.113068 14474070.0 310.146484 838013.625 310.249573 21469.089844 END IONS BEGIN IONS TITLE=CCMSLIB00016355138 PEPMASS=310.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO8/c1-5(2)3-6(11(18)19)13-4-7(14)8(15)9(16)10(17)12(20)21/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t6?,7-,8+,9+,10-/m0/s1 INCHIAUX=DBPPUAPCUKKXRX-IFBLZCKPSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355138 SCANS=12111 57.034321 31106.806641 61.02919 34204.039062 63.10247 25384.044922 66.025719 32373.957031 68.050377 139021.953125 68.053169 24591.611328 69.033981 34563.453125 73.028809 60821.78125 73.032692 28076.333984 77.526527 63763.835938 80.049812 67223.65625 81.033669 35236.65625 85.028816 70787.53125 86.0606 929695.0 86.096687 58714.726562 92.550697 195293.46875 97.028572 91650.226562 99.008118 54723.875 99.044128 26247.154297 100.076019 586371.25 111.820801 27118.490234 112.075691 68762.851562 114.05513 286291.4375 115.039124 232326.984375 116.070679 444457.75 125.015167 45049.015625 125.023361 563854.9375 128.070587 227664.125 130.085907 62440.378906 132.055099 34944.089844 132.06543 1799568.0 132.073822 24882.089844 132.075699 49704.570312 133.049408 649481.8125 135.067947 40440.257812 140.069809 53013.679688 142.085999 48255.882812 144.065414 3209938.75 154.085724 60572.957031 158.080978 1429724.5 158.091309 19652.929688 158.094528 49768.046875 164.070587 32925.046875 168.76413 26350.847656 170.080963 53868.636719 170.830643 24885.644531 174.075409 87579.476562 182.080795 271548.71875 184.096649 46239.011719 186.075424 59299.96875 188.055161 32262.949219 188.091476 485970.84375 192.065735 36052.476562 198.074921 37779.480469 199.083939 240610.75 200.091263 82665.984375 200.127365 53989.144531 210.07515 75169.84375 216.085663 30547.152344 218.10231 383486.8125 228.086411 566011.25 230.101303 33104.992188 234.097015 373084.90625 246.044937 41965.757812 246.096817 6949850.0 246.132278 344149.0 246.14978 23616.710938 250.106461 28702.279297 264.107361 16054816.0 264.141327 722232.4375 264.167999 98419.570312 274.091522 425965.78125 292.102203 4693569.0 307.497192 29244.982422 309.997101 45886.308594 310.038452 226831.8125 310.053772 243188.765625 310.112823 35235948.0 310.144073 1339817.0 310.174896 91867.0 310.188354 248628.0 312.76062 34111.179688 317.814514 27629.802734 END IONS BEGIN IONS TITLE=CCMSLIB00016355139 PEPMASS=332.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO8/c1-5(2)3-6(11(18)19)13-4-7(14)8(15)9(16)10(17)12(20)21/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t6?,7-,8+,9+,10-/m0/s1 INCHIAUX=DBPPUAPCUKKXRX-IFBLZCKPSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355139 SCANS=12112 52.41573 2223.155762 59.844219 2404.192871 65.039818 2654.627686 69.034409 4351.844238 71.013443 3207.025879 71.094994 3027.262695 73.029007 2883.410889 73.484543 2557.334961 82.239357 2534.502686 83.031723 5938.268555 85.028633 5633.493652 85.949219 2502.716553 91.054703 47826.863281 92.552872 10826.113281 97.028969 13340.556641 98.060181 7472.048828 106.065514 3014.645264 109.064812 4677.689941 114.054878 8485.532227 115.039139 13507.764648 118.065193 3175.705322 119.049362 58046.582031 125.023392 71586.140625 132.065506 64115.113281 133.049438 33285.027344 135.044144 15512.030273 136.039078 61518.125 136.048264 5573.834961 137.059555 1309011.875 137.081146 8527.058594 138.054779 14162.686523 140.037048 6270.045898 143.033966 3643.047363 144.065323 12895.175781 148.039139 46605.683594 149.059723 10140.128906 150.075729 6384.381836 152.036942 14810.702148 152.069809 3439.754883 154.049622 41296.378906 154.085938 10070.696289 160.060074 11505.360352 160.072845 3129.408447 162.054672 5630.669922 163.073395 2637.147949 166.049683 81345.0 166.071472 3344.915527 166.085968 80118.867188 178.047989 4598.331543 178.070755 315112.6875 180.076324 3807.821533 180.100372 4265.400391 186.054703 2976.363037 188.07048 5190.369141 190.07048 40489.96875 196.081314 235923.3125 200.052322 5887.815918 203.057037 4765.121582 208.08139 33102.273438 214.050079 5019.866211 216.065613 12979.038086 218.063034 45149.851562 221.104233 9666.126953 232.059814 7448.370117 238.105667 6685.582031 250.070602 7498.039551 250.129211 3217.462402 250.906235 2844.083496 252.121887 4847.089355 256.117432 51496.890625 260.05481 5530.789551 266.101685 7596.485352 268.081512 6630.171875 268.110748 13594.78125 278.065643 31279.503906 284.113159 7597.091309 285.11618 3950.401611 286.121155 41713.652344 292.146362 2889.786621 296.075714 23503.673828 296.111877 11143.833984 300.074432 10603.862305 314.087585 23693.544922 314.121643 180959.15625 332.098999 135211.453125 332.132965 2545850.75 332.176483 19971.208984 332.198486 12788.546875 332.216949 15647.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016355140 PEPMASS=318.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H19NO9S/c1-10(2-3-20(17,18)19)4-5(11)6(12)7(13)8(14)9(15)16/h5-8,11-14H,2-4H2,1H3,(H,15,16)(H,17,18,19)/t5-,6+,7+,8-/m0/s1 INCHIAUX=GOJFLRNBDAMDLM-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355140 SCANS=12113 52.600281 113133.648438 57.034302 189387.90625 58.065891 413533.9375 61.029221 420899.0 64.797813 115550.671875 70.06591 270779.625 71.013496 206005.625 72.126991 114891.078125 73.029037 575976.1875 75.01712 212440.15625 75.745728 120440.3125 78.487747 128008.390625 79.519783 230176.015625 81.034103 643875.125 84.081329 150652.15625 85.028969 658716.0625 85.645943 147265.21875 87.044601 248734.6875 92.549202 810875.6875 92.555473 340961.40625 97.028793 686500.3125 99.008072 619210.875 99.044739 216964.3125 101.047661 161819.203125 111.153198 147804.359375 115.039253 1464708.625 122.027092 1917302.25 125.023422 1118951.375 133.049561 3034099.75 138.022385 388024.59375 140.03746 24456410.0 147.079788 132574.390625 152.03743 52515348.0 152.070175 227008.3125 157.584137 161610.921875 166.053085 22890014.0 173.067917 921391.1875 178.053101 852872.0 182.047897 2061499.875 190.038803 158371.96875 194.034653 103710.140625 194.048035 6488804.0 196.064011 300029.875 204.086212 1033453.25 206.048187 528969.9375 207.055649 5490219.5 207.075211 245734.984375 208.064285 774793.25 212.058182 218328.140625 218.047668 220051.234375 218.10173 500031.90625 219.621017 137026.96875 220.063416 389103.625 222.09761 602116.3125 224.058289 209639.625 229.521805 159935.5625 236.058655 1333137.875 238.07399 3019149.25 242.069016 2268420.25 246.04361 558500.9375 254.029388 202696.296875 254.068924 9036340.0 264.054077 168308.21875 272.07959 3373799.75 282.063568 2460551.25 300.003418 592739.9375 300.020355 433278.96875 300.074219 80078056.0 300.144867 506207.8125 318.008087 892055.9375 318.02301 676204.6875 318.084808 108118352.0 318.146667 522461.5625 318.162384 720646.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355141 PEPMASS=340.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H19NO9S/c1-10(2-3-20(17,18)19)4-5(11)6(12)7(13)8(14)9(15)16/h5-8,11-14H,2-4H2,1H3,(H,15,16)(H,17,18,19)/t5-,6+,7+,8-/m0/s1 INCHIAUX=GOJFLRNBDAMDLM-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2037 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355141 SCANS=12114 53.1674 2614.269287 56.050049 10880.522461 57.03405 5085.778809 58.065639 12395.511719 58.510651 2737.169434 68.050079 7742.785645 69.034042 6931.11084 70.065842 19819.900391 71.013046 5537.949219 73.028717 8728.515625 74.060623 20152.033203 75.654549 2911.827637 81.033737 12553.34375 82.065323 4035.371826 84.080933 4513.57373 85.01503 5129.96582 85.028908 8210.370117 86.055557 4208.626953 86.060547 73369.929688 87.044388 10014.388672 88.039627 9794.870117 88.075859 6902.652832 89.361603 3044.964111 92.54834 13430.46582 92.554848 12637.864258 96.044594 3541.402344 97.028732 28902.375 98.060158 12460.582031 99.043877 8148.736328 100.076027 6220.939453 101.023148 3213.766846 102.049278 4310.853516 102.055283 61544.523438 104.070801 4314.530273 110.059982 4138.588867 113.023872 4332.472168 114.055206 50663.019531 115.031219 3833.625488 115.039093 60343.894531 116.070686 23164.769531 119.033997 5620.122559 120.065567 36069.222656 124.07592 7613.052734 125.023354 115369.125 128.070404 16473.486328 130.049347 3833.443604 130.085953 11340.135742 130.977234 20026.599609 132.065399 81908.515625 133.040253 4731.458008 133.049393 50217.578125 134.059662 4121.772949 135.005066 37746.539062 136.074875 4916.286621 138.052536 3700.034668 140.069992 5705.496582 142.049698 3840.414307 142.085464 3633.828125 143.033096 11019.767578 144.065231 37538.6875 144.080368 95892.84375 144.101761 3903.995361 145.049911 17600.580078 145.066986 5252.73584 145.084015 155353.421875 146.080429 4248.452148 152.069931 10434.408203 154.085632 6252.135254 156.064789 5217.797363 157.010376 4498.970215 157.523682 3647.63208 160.060562 8116.583984 160.09671 6356.909668 161.0439 6184.345703 161.079163 3544.153076 162.019287 194429.484375 162.033188 6588.565918 162.075745 10841.96582 164.072388 5225.392578 170.080887 35827.332031 172.096542 10259.388672 174.019333 135288.703125 174.075729 9250.861328 175.060318 27694.183594 178.070831 27025.962891 180.06488 10182.188477 183.02623 29765.84375 186.076187 6137.714355 187.022232 3931.520508 187.083725 6694.769531 188.034897 29063.417969 188.05278 5382.846191 188.091537 37234.707031 190.070618 33764.136719 191.074188 19194.779297 192.085876 14308.958008 196.057465 12313.37793 196.080521 9592.051758 197.084915 5385.157227 198.076004 12706.282227 200.091614 8009.82373 201.037247 9956.351562 203.055222 15970.785156 204.030014 17247.517578 204.085999 6246.466797 206.083679 4273.53125 206.102066 3939.793701 208.081451 49513.335938 209.084702 41382.53125 210.096939 41113.492188 214.068237 304185.6875 214.090103 4187.068848 216.086288 182067.984375 218.102203 22900.681641 221.065857 15399.553711 222.097031 13196.775391 226.070084 7551.083008 230.101517 6777.717285 232.07872 532054.625 234.096786 283988.78125 236.076599 5468.339355 236.112762 72126.734375 240.084503 4949.744629 244.08107 54674.085938 246.095856 7583.278809 252.083633 5664.631836 252.107468 64659.445312 258.039337 6560.639648 258.095459 15419.25293 262.091705 275306.6875 264.050476 99606.773438 276.051666 17376.265625 276.106964 46978.675781 280.102264 449830.03125 294.064636 31216.515625 294.117798 135055.078125 294.14389 2107.438232 297.723816 3366.404541 298.112732 92585.617188 304.101929 14845.086914 322.056122 330482.1875 322.112732 231119.5625 339.981323 21678.019531 340.000366 18775.431641 340.066803 3398570.0 340.122589 656670.5 340.158142 140531.671875 340.393341 7777.430176 358.077393 9910.005859 END IONS BEGIN IONS TITLE=CCMSLIB00016355142 PEPMASS=335.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H19NO9S/c1-10(2-3-20(17,18)19)4-5(11)6(12)7(13)8(14)9(15)16/h5-8,11-14H,2-4H2,1H3,(H,15,16)(H,17,18,19)/t5-,6+,7+,8-/m0/s1 INCHIAUX=GOJFLRNBDAMDLM-OSMVPFSASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2044 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355142 SCANS=12115 50.445461 6385.387207 57.034241 7370.477539 58.065899 7485.393555 73.02916 12699.084961 75.017319 8416.945312 79.519524 21431.617188 81.034157 9469.503906 85.028648 10861.273438 89.024109 7249.475098 89.161636 7647.365723 97.02874 19752.583984 99.00779 8093.269043 115.03904 34150.660156 122.027122 40426.828125 125.02327 45971.3125 133.049423 112589.539062 138.022354 8432.770508 140.03743 799208.0 152.037415 1518602.5 166.032349 10475.810547 166.053055 670267.9375 173.068069 20695.964844 178.054016 18088.355469 182.047241 44640.804688 194.047791 186189.5625 204.086761 27874.962891 206.047501 20290.119141 206.739227 8073.914551 207.05574 164573.75 208.063553 26570.537109 218.102646 10961.760742 220.065247 17053.388672 222.09668 11015.675781 231.423233 8485.47168 236.058411 54676.109375 238.073654 91560.820312 242.068649 83027.398438 254.042465 17311.181641 254.068649 350559.5 264.055603 8037.024414 269.296448 9553.176758 272.079285 149812.859375 282.063873 91688.648438 294.06073 27706.169922 300.074158 4163327.5 300.144531 26716.800781 300.165131 12018.666992 317.986023 25571.914062 318.00766 72666.867188 318.023407 72030.742188 318.084747 10005346.0 318.14682 41092.699219 318.162354 68004.023438 318.184692 24464.40625 318.228119 12104.415039 END IONS BEGIN IONS TITLE=CCMSLIB00016355143 PEPMASS=340.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO10/c1-4(23-5(2)14)7(11(19)20)13-3-6(15)8(16)9(17)10(18)12(21)22/h4,6-10,13,15-18H,3H2,1-2H3,(H,19,20)(H,21,22)/t4-,6+,7+,8-,9-,10+/m1/s1 INCHIAUX=LUZQCQFDJQURFD-QMEIVKBASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355143 SCANS=12116 55.01849 22910.373047 56.050339 72161.484375 57.034229 29429.142578 58.065651 27359.722656 61.02903 12270.006836 66.409363 11912.602539 67.623047 11634.657227 68.049927 53301.574219 69.034058 49595.082031 70.065872 128850.148438 71.013283 40309.308594 71.806953 12217.230469 73.028908 59934.277344 74.060806 215889.203125 81.034119 88149.84375 82.065353 46465.460938 85.028831 104878.367188 86.060608 595222.8125 86.877968 12689.5625 87.044411 53461.253906 88.039787 87083.226562 88.07605 34357.09375 92.550972 21633.849609 96.044456 37830.230469 97.023064 20591.335938 97.028816 323392.78125 98.060364 76915.664062 99.007851 18731.095703 99.044373 101794.03125 100.075706 52515.976562 101.023567 27165.646484 101.059937 14722.464844 102.048424 21651.041016 102.055313 515654.21875 103.038643 19649.873047 104.064293 14255.464844 104.070618 69010.09375 110.059959 38524.667969 112.075844 27444.123047 113.023407 24495.486328 114.055206 370716.09375 114.091263 14707.662109 115.039192 502175.59375 116.070969 158572.4375 119.033783 42955.269531 120.057579 22798.982422 120.065643 354586.125 124.038971 20237.972656 124.075348 53275.253906 125.023376 924994.875 126.054314 17222.580078 128.070496 82008.164062 130.048737 15156.462891 130.086594 67267.953125 132.06543 697759.0625 133.049454 356894.71875 136.075592 35085.773438 140.070328 38375.308594 141.078232 14013.697266 142.049942 27918.869141 142.086258 45122.839844 143.0336 54818.25 143.057495 22169.833984 144.065308 243609.71875 144.080353 334331.25 145.049484 129316.578125 145.084213 500784.25 146.080704 43508.429688 152.070419 81409.726562 154.049057 16245.186523 154.085739 46765.390625 156.065704 74924.835938 157.049011 42342.320312 158.080566 39878.582031 160.060242 63356.929688 161.044418 67924.101562 162.075439 41052.800781 168.065231 17184.960938 170.080933 244615.609375 172.060211 17930.058594 172.096603 36432.953125 174.075928 99216.539062 175.059784 245250.15625 178.07077 202548.921875 179.054382 19078.316406 180.065598 74509.171875 182.044647 17403.421875 186.075531 100023.078125 187.084152 72030.070312 188.055176 34612.035156 188.091537 323676.21875 190.070633 146640.046875 191.07402 44766.574219 192.069962 14321.227539 196.081833 26110.972656 198.076126 209619.0 200.091171 50011.671875 203.054749 170163.3125 204.085388 19729.751953 206.101257 20898.337891 208.062637 25641.740234 208.081131 182072.9375 209.084396 114588.234375 216.086349 1457477.75 218.102432 82921.234375 221.065277 150481.71875 226.04895 15237.392578 226.070969 55825.382812 230.101868 29713.695312 234.096863 2237697.25 236.075119 38741.058594 236.112976 39760.71875 236.186874 17596.748047 244.081451 438191.75 246.097 48964.199219 248.114609 18749.541016 252.107346 534041.75 252.127518 13593.12793 258.096588 63169.9375 262.091736 2261604.5 270.767944 20822.052734 276.107391 536988.5 278.086273 20745.955078 280.102295 3585670.75 286.092712 25738.539062 294.117798 1205200.0 298.112762 835303.375 304.102234 203557.09375 322.112793 2002423.875 340.038269 34033.464844 340.12326 6621775.0 340.157623 477033.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355144 PEPMASS=362.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO10/c1-4(23-5(2)14)7(11(19)20)13-3-6(15)8(16)9(17)10(18)12(21)22/h4,6-10,13,15-18H,3H2,1-2H3,(H,19,20)(H,21,22)/t4-,6+,7+,8-,9-,10+/m1/s1 INCHIAUX=LUZQCQFDJQURFD-QMEIVKBASA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1694 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355144 SCANS=12117 68.896698 2696.116943 72.080353 60342.382812 72.084633 9315.927734 81.960213 2654.107422 82.438026 3149.484375 92.552681 15276.924805 96.989143 4006.816895 113.020264 4344.550293 122.056824 6667.387695 124.072479 6040.249512 124.935783 3568.112549 135.004272 6805.557129 136.092789 3035.314453 142.046143 5644.606934 147.005341 15686.072266 157.009354 7389.878906 164.067261 5621.898926 165.014297 7164.288086 166.046494 5084.022949 169.010101 20301.060547 178.082794 3794.566895 178.097488 3477.975342 181.994995 20923.152344 182.077164 9278.453125 183.02594 32450.757812 184.092636 4725.798828 187.021011 70857.453125 198.072388 6322.099609 201.035492 11279.868164 204.062119 14840.865234 209.582367 3238.675049 212.051636 13503.003906 216.087433 3426.04541 218.062149 5899.797363 218.101562 8852.583008 224.088837 15586.607422 229.030487 4321.036621 234.09613 6977.024414 236.00502 7157.527344 236.112228 16199.419922 238.103027 13821.850586 240.045822 5386.922852 240.083679 75853.6875 242.062836 11593.544922 243.045868 4897.869629 254.098251 7855.116211 256.078613 50897.574219 258.057373 46979.386719 258.093536 211328.71875 258.11731 2671.960938 260.072876 7525.356445 264.083679 4871.966797 274.088928 43466.890625 277.145691 4402.228516 280.10144 9667.508789 282.059998 11468.34375 282.093842 168826.84375 282.125183 7524.065918 284.075317 19351.34375 290.133575 4113.070801 294.104126 6628.379395 300.068329 139850.53125 300.104126 971189.0 302.083954 239449.15625 302.110779 3814.845459 316.095459 3540.499023 318.078796 111427.03125 326.083923 77339.273438 330.031799 7437.722656 343.749603 3177.877441 344.094482 1020019.25 362.104706 1086229.75 362.18158 8689.402344 362.235565 8739.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016355145 PEPMASS=398.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H23NO12/c16-7(10(20)11(21)12(22)14(25)26)5-15-6(13(23)24)3-4-27-9(19)2-1-8(17)18/h6-7,10-12,15-16,20-22H,1-5H2,(H,17,18)(H,23,24)(H,25,26)/t6-,7-,10+,11+,12-/m0/s1 INCHIAUX=XZJFLWYBTYCEBB-MLVFLRLQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355145 SCANS=12118 55.018669 7337.168945 55.158699 5077.739258 56.050209 17645.173828 58.065819 7640.494629 58.523071 6829.65332 67.226707 4747.429199 68.05014 14136.170898 69.034027 9118.978516 69.277657 4691.458984 70.065903 37921.558594 71.013344 10379.09082 73.029129 9035.842773 74.060783 45878.5625 74.592056 5268.281738 79.957474 4941.65625 81.03389 22760.794922 82.06559 8906.808594 84.044838 5288.121582 84.136574 5218.200684 85.028816 9882.397461 86.060341 23261.023438 86.064911 5096.09668 88.035263 6211.398438 88.039787 59534.386719 88.075821 8785.313477 92.5504 22833.802734 92.55587 7161.188965 96.044823 9402.09375 97.028816 34148.765625 98.060257 8738.911133 99.044037 8495.776367 99.530113 6606.629883 100.075897 32654.201172 101.023773 39577.101562 102.05529 194256.5 103.039162 11478.351562 110.060287 15661.445312 114.055138 328583.5 114.061989 4528.294434 115.039093 30972.132812 116.070534 13361.396484 120.065643 85970.265625 124.075569 7548.084473 125.023354 276184.125 128.070602 88600.054688 128.397095 7297.639648 132.065491 97695.453125 133.049347 46006.664062 133.270294 5316.630371 136.075516 24938.544922 142.086121 18466.730469 143.03331 7690.776855 144.06546 35643.949219 146.081512 12637.923828 148.013214 56493.5 152.070496 17690.650391 154.085983 10547.369141 156.065338 24054.800781 158.081039 34994.175781 160.060165 16482.150391 168.065186 17998.234375 169.072525 5857.411621 170.080948 136139.953125 172.060257 16259.817383 174.075348 10755.789062 176.093277 5610.095703 178.070892 51058.714844 180.064911 38427.46875 184.06015 15809.961914 186.076126 25164.78125 188.05571 32132.917969 188.091522 79487.648438 190.071335 16666.361328 198.076035 106831.078125 200.091446 9242.365234 202.070297 8250.333984 203.054749 25152.130859 204.086578 94626.21875 208.080124 7212.634766 216.086349 1245531.125 220.081436 82591.75 222.097 29318.845703 232.081177 69822.15625 234.049591 10075.363281 234.058517 30728.480469 234.096817 2728162.75 244.081665 16107.222656 246.097046 7615.359863 252.10733 290897.125 262.07019 9061.083984 262.091705 459390.0625 280.102295 767887.9375 298.112793 383480.15625 304.101196 26814.039062 316.102386 22263.804688 334.112732 39973.894531 352.124237 63306.339844 362.107147 21413.986328 380.118073 477214.03125 398.128632 4148325.0 398.237946 25093.958984 END IONS BEGIN IONS TITLE=CCMSLIB00016355146 PEPMASS=420.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C14H23NO12/c16-7(10(20)11(21)12(22)14(25)26)5-15-6(13(23)24)3-4-27-9(19)2-1-8(17)18/h6-7,10-12,15-16,20-22H,1-5H2,(H,17,18)(H,23,24)(H,25,26)/t6-,7-,10+,11+,12-/m0/s1 INCHIAUX=XZJFLWYBTYCEBB-MLVFLRLQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355146 SCANS=12119 72.141273 2739.066895 76.1866 2082.929688 91.054787 6469.242188 92.55204 7249.016602 114.06591 2379.649414 141.015717 5114.417969 156.101471 3335.808838 162.25032 3024.584961 169.995148 50661.566406 197.042328 14048.350586 200.05217 3483.090332 218.063232 17244.037109 223.956375 2304.684082 230.063324 11631.674805 256.078369 7872.777344 274.089355 5368.397461 295.019348 5900.376465 302.083984 24925.669922 318.336548 3047.083984 320.094696 24892.929688 329.110535 3170.292969 365.850037 2497.306396 402.100555 27351.900391 420.110779 262682.875 420.159424 9783.583984 END IONS BEGIN IONS TITLE=CCMSLIB00016355147 PEPMASS=300.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C14H21NO6/c16-10(11(17)12(18)13(19)14(20)21)8-15-7-6-9-4-2-1-3-5-9/h1-5,10-13,15-19H,6-8H2,(H,20,21)/t10-,11+,12+,13-/m0/s1 INCHIAUX=RXCDMGGBBRPSCE-LOWDOPEQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1734 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355147 SCANS=12120 61.029209 97354.21875 61.922298 35488.421875 63.58482 30420.671875 63.969292 29333.761719 65.476532 33552.59375 69.03405 51158.78125 69.499283 37890.511719 73.029114 52308.511719 75.034752 68352.5625 77.039299 47239.261719 79.054962 75330.898438 85.028549 65576.851562 92.547897 77411.273438 92.554169 127499.265625 97.029091 63712.234375 98.060783 177495.921875 99.008163 83880.484375 100.861549 37136.8125 103.05468 86011.804688 105.055603 59156.625 105.07019 12231902.0 115.039307 231007.4375 117.07019 119154.101562 120.080978 54028.691406 121.064903 44396.972656 122.096581 756557.5 125.023232 511180.96875 131.085114 53564.320312 132.065399 122140.546875 133.049454 503581.40625 134.096344 3770057.25 136.572693 40500.074219 140.037216 44323.605469 144.065353 49290.886719 148.111755 403962.8125 150.47551 38710.394531 151.59317 35393.339844 152.037643 88680.859375 160.111435 69572.109375 164.107056 309262.8125 172.10965 43190.652344 176.10614 86717.179688 178.070786 95323.359375 188.106628 102978.734375 189.114807 707676.875 190.070602 256731.046875 190.122589 47352.921875 194.117142 102813.296875 200.107803 40531.949219 202.124283 59405.042969 206.117859 289438.6875 208.08136 109981.273438 218.117599 139892.828125 220.132477 371446.09375 224.127777 1855276.0 236.127762 619965.1875 246.111603 51558.109375 254.112076 40389.53125 254.138351 785549.875 264.122559 369647.8125 282.133148 7070428.5 300.031555 69443.21875 300.073303 339804.5 300.086243 210296.546875 300.143616 42388728.0 300.200348 237584.984375 300.214752 297586.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355148 PEPMASS=300.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C14H21NO6/c16-10(11(17)12(18)13(19)14(20)21)8-15-7-6-9-4-2-1-3-5-9/h1-5,10-13,15-19H,6-8H2,(H,20,21)/t10-,11+,12+,13-/m0/s1 INCHIAUX=RXCDMGGBBRPSCE-LOWDOPEQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355148 SCANS=12121 54.987129 12119.704102 57.116718 11270.671875 66.047974 13319.176758 73.029007 15790.828125 74.544121 13600.182617 75.034576 30383.810547 77.039268 20779.810547 79.055008 29609.705078 85.028793 28304.84375 87.044937 13527.46582 91.012711 18097.355469 92.552628 119884.117188 97.028816 37953.292969 98.060188 74622.585938 99.008141 24454.193359 103.054817 27862.517578 105.055771 35850.332031 105.070183 5071596.5 115.039337 91876.773438 117.069702 33990.324219 120.081253 17100.539062 121.06488 18959.798828 122.096527 244019.421875 125.023407 166795.8125 131.085464 32663.865234 132.065308 67483.484375 133.049255 175405.6875 133.488129 15485.760742 134.096329 1499555.75 140.03743 18888.763672 144.06456 22502.121094 148.111954 184405.890625 152.037567 56063.183594 156.378113 14358.478516 160.111847 24281.199219 164.106735 120814.570312 166.05217 17217.416016 176.106766 56588.46875 178.070831 51769.398438 188.107086 45771.046875 189.114624 251970.859375 190.070541 127410.273438 190.122696 39935.488281 194.04895 16486.769531 194.117523 28005.599609 200.106689 15405.445312 206.117386 121614.570312 208.081512 30727.826172 218.11734 40365.835938 220.133316 124093.585938 224.127792 705779.0625 226.621414 15678.195312 228.100845 23661.851562 236.127686 208100.609375 246.111649 28557.435547 254.138184 310144.3125 264.122498 144335.109375 282.133118 2701502.0 300.073334 183773.03125 300.084534 109409.820312 300.143585 16615092.0 300.200409 88566.460938 300.214691 112072.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016355149 PEPMASS=300.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C14H21NO6/c16-10(11(17)12(18)13(19)14(20)21)8-15-7-6-9-4-2-1-3-5-9/h1-5,10-13,15-19H,6-8H2,(H,20,21)/t10-,11+,12+,13-/m0/s1 INCHIAUX=RXCDMGGBBRPSCE-LOWDOPEQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355149 SCANS=12122 52.645409 9513.079102 55.018749 14089.388672 57.03447 10221.220703 61.029331 23573.771484 65.890091 12561.680664 67.777779 10886.125 69.034241 19104.082031 70.312424 11753.896484 73.028999 29822.332031 75.034286 38774.375 79.055023 39796.777344 82.29612 11405.680664 85.029114 30849.333984 88.575668 12447.146484 92.549141 35447.554688 92.555611 21284.791016 95.049583 13252.379883 95.436653 11506.03418 97.028717 30243.195312 98.060677 62785.648438 99.008209 26897.611328 103.054771 44083.894531 103.574333 11803.387695 105.055794 33885.363281 105.070251 5250977.0 114.055367 22992.625 115.039146 81639.28125 117.069702 29107.638672 120.081551 13693.734375 122.096619 302841.0 125.023277 181570.390625 131.085846 34963.0625 132.065582 53924.558594 133.049469 182938.09375 134.096405 1522325.75 144.065262 22419.474609 146.096634 18845.28125 148.111954 195533.1875 148.596634 14448.65918 160.058395 12403.981445 164.106918 158207.015625 174.091339 18554.910156 176.106857 48929.769531 178.070969 33402.082031 178.158936 11588.165039 188.106766 42578.796875 189.11467 287928.21875 190.071152 147529.59375 190.122604 19867.773438 194.117416 47885.664062 200.10791 15297.181641 202.12236 29825.974609 206.117508 104030.289062 208.082138 45937.113281 218.118027 47345.28125 220.132828 151049.171875 224.127853 704742.1875 228.10202 15901.663086 236.127975 241449.890625 245.300171 13154.911133 246.111542 24517.384766 254.112259 14099.790039 254.13826 317493.125 254.286591 13308.240234 264.123108 151002.3125 282.070068 19779.033203 282.133301 2845202.5 300.012115 16548.535156 300.051941 39981.082031 300.072479 107377.734375 300.088684 76900.164062 300.143768 16226435.0 300.214355 104232.992188 300.235657 41987.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016355150 PEPMASS=322.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1ccccc1 INCHI=InChI=1S/C14H21NO6/c16-10(11(17)12(18)13(19)14(20)21)8-15-7-6-9-4-2-1-3-5-9/h1-5,10-13,15-19H,6-8H2,(H,20,21)/t10-,11+,12+,13-/m0/s1 INCHIAUX=RXCDMGGBBRPSCE-LOWDOPEQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355150 SCANS=12123 53.78672 4990.024414 72.170662 5982.353516 80.529968 12230.994141 92.550926 13440.913086 93.445221 6344.427734 99.005722 6900.376465 107.5019 6933.487793 108.385521 6719.977051 108.944901 6911.277344 110.581734 8498.091797 113.020943 7695.540527 134.095734 12360.390625 135.00531 97501.59375 136.869949 6748.504883 144.078568 10530.589844 153.015671 46346.414062 156.078323 363811.1875 157.010696 17685.091797 164.994019 7055.635254 168.078568 7430.789551 170.361969 6546.432129 171.026245 20876.666016 175.697693 6588.570801 183.026474 12741.279297 186.088623 16063.793945 201.036804 66739.4375 212.105438 6740.085449 228.099213 110692.851562 242.115509 37381.714844 246.109573 22562.5625 286.10498 82699.101562 304.043854 19183.210938 304.115143 2907350.25 304.17157 11770.878906 304.185699 16837.539062 322.002167 10104.446289 322.047546 38326.625 322.062805 34037.242188 322.125671 5383322.0 322.188782 30204.927734 322.204071 33571.328125 322.228394 13663.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016355151 PEPMASS=304.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCS(=O)(=O)O INCHI=InChI=1S/C8H17NO9S/c10-4(3-9-1-2-19(16,17)18)5(11)6(12)7(13)8(14)15/h4-7,9-13H,1-3H2,(H,14,15)(H,16,17,18)/t4-,5+,6+,7-/m0/s1 INCHIAUX=LGEDQJTWCCXILW-WNJXEPBRSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:2441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355151 SCANS=12124 56.050411 5222.35498 57.034328 3172.665283 60.018021 2240.218262 60.094719 2430.039551 61.029099 10048.398438 61.384861 2538.506104 69.034081 4513.114258 70.065804 8672.155273 71.013397 8380.102539 73.029099 12015.302734 81.03405 11520.683594 83.060959 29579.900391 85.028732 8691.625 87.044609 4928.932129 90.223427 2611.628174 92.548882 7786.075684 92.555023 6033.376465 94.065659 3068.182373 95.060692 16457.710938 96.044983 4016.517822 97.028839 19347.574219 99.008163 13850.483398 99.044182 6997.697754 103.039131 3940.58252 105.070084 9867.147461 108.011597 63875.621094 112.075783 6375.662598 112.087143 11499.605469 115.039124 26060.857422 117.018639 3057.41748 120.011513 44160.375 122.059929 5602.726074 124.077278 2449.190918 124.086792 15425.094727 125.023392 82781.71875 126.021973 293520.1875 126.029587 4917.65918 133.049408 53104.476562 134.026688 9880.771484 138.021774 774446.0625 138.102158 3759.213135 139.038391 3520.382324 140.07019 3634.583984 144.065353 4294.947266 152.024551 5871.717285 152.037415 223919.796875 152.049911 6528.544922 159.052994 6421.141602 164.037277 29125.341797 166.017151 4631.825684 168.032349 74867.21875 176.037064 42599.285156 178.016907 33413.332031 178.053589 10146.727539 178.097855 13140.200195 180.032272 66877.84375 186.07576 4505.075195 188.037216 6846.811523 190.070862 6815.757324 190.097061 5600.619141 192.032074 48346.339844 193.039978 48561.394531 194.04808 27751.763672 204.032425 40576.71875 204.086182 20079.316406 206.047867 41773.628906 210.042099 25167.677734 222.04277 72544.304688 222.097443 13930.369141 224.059418 13971.646484 228.053635 17701.814453 232.027039 20470.015625 240.053192 328681.03125 243.779846 2849.291748 250.037262 10403.572266 254.113495 6591.911621 258.064392 29396.015625 268.048279 37748.929688 268.130066 3305.36499 272.122894 10936.928711 286.058624 1175348.375 286.135986 20631.994141 303.996735 10005.705078 304.069183 1780270.0 304.148041 330928.03125 304.266357 6226.862305 304.299347 71613.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016355152 PEPMASS=339.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C16H22N2O6/c19-12(13(20)14(21)15(22)16(23)24)8-17-6-5-9-7-18-11-4-2-1-3-10(9)11/h1-4,7,12-15,17-22H,5-6,8H2,(H,23,24)/t12-,13+,14+,15-/m0/s1 INCHIAUX=QKAIDVBMJJMJCH-YJNKXOJESA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355152 SCANS=12125 68.50769 4091.063232 74.654503 4932.332031 81.034172 4804.643555 85.329086 4098.313965 86.060387 11040.773438 92.550591 23281.736328 98.060432 8286.642578 99.04435 5139.041504 115.054268 7570.913086 117.070007 10411.496094 118.050087 7266.812012 118.065353 32570.5625 125.02327 13153.870117 128.070786 9514.915039 132.065033 14908.21875 132.080795 70509.507812 133.049454 8977.529297 143.072418 9221.897461 144.035797 6149.391602 144.056656 14030.507812 144.06604 196838.375 144.080643 3947078.0 144.099442 27041.107422 144.103989 32122.820312 144.11084 11343.411133 154.049866 23267.345703 160.075592 87768.695312 162.07608 25068.96875 163.410049 5237.015137 172.059845 7079.207031 174.076523 8234.47168 178.070816 64463.6875 188.071152 7806.747559 190.070709 738110.9375 192.086075 15468.306641 196.081161 121571.140625 208.040909 8342.324219 208.081345 1493511.5 218.101532 8117.867188 222.096893 14029.5 321.143158 13095.601562 339.154541 2375123.25 339.240143 16668.951172 340.122986 7521.856445 END IONS BEGIN IONS TITLE=CCMSLIB00016355153 PEPMASS=316.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNCCc1ccc(O)cc1 INCHI=InChI=1S/C14H21NO7/c16-9-3-1-8(2-4-9)5-6-15-7-10(17)11(18)12(19)13(20)14(21)22/h1-4,10-13,15-20H,5-7H2,(H,21,22)/t10-,11+,12+,13-/m0/s1 INCHIAUX=JEQHELRFLMAVCS-LOWDOPEQSA-N PUBMED=galacturonicacid_Amine_batch2_P2_F9.mzML:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355153 SCANS=12126 58.610729 5409.880371 69.703041 4903.808594 74.613693 5435.753906 77.039787 7842.716309 79.033127 11854.104492 79.983383 4939.28418 91.054657 37330.792969 92.552994 22481.248047 93.070442 67698.21875 95.049568 16064.609375 97.028793 9456.100586 98.060242 8100.916992 103.054329 27751.652344 103.606377 5854.615234 104.03363 10145.071289 113.297913 5557.65625 114.055153 9747.49707 115.038857 16032.358398 121.064888 3640315.5 121.082787 28525.919922 125.023514 56073.746094 132.065567 117698.320312 133.049576 60426.820312 136.252121 5929.304199 137.05954 39793.316406 138.091599 18398.652344 143.17421 5986.487305 145.049377 7231.57373 150.076736 19867.964844 150.090927 128496.523438 160.060562 15908.087891 162.076035 7414.925293 178.07074 648114.3125 196.08136 703863.25 205.109314 19443.576172 216.086777 18463.291016 234.097336 16236.18457 236.127808 11167.568359 240.100525 10407.169922 240.122604 110331.851562 252.069824 50477.289062 252.122589 16208.695312 268.083618 7669.433105 270.080994 88098.015625 270.132599 41562.589844 280.117249 20792.574219 295.827728 6378.654785 298.075592 26651.121094 298.127869 349232.03125 316.059814 23692.166016 316.087341 117078.867188 316.094238 136713.171875 316.138458 6133992.5 316.215485 40680.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016355154 PEPMASS=224.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C9H22NO3P/c1-2-3-4-5-6-7-10-8-9-14(11,12)13/h10H,2-9H2,1H3,(H2,11,12,13) INCHIAUX=BAGVUFURNOINIF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355154 SCANS=12127 56.03434 4164.000977 57.0709 5448.28418 58.06601 19211.941406 59.907928 1917.828125 71.982674 7995.794922 75.527458 2252.577637 78.950058 1839.915405 83.060959 8113.049316 86.015266 8458.037109 90.977074 10230.791016 91.980347 1977.498291 92.553543 8212.576172 92.981194 5425.750488 94.005432 5675.437012 95.060753 24679.458984 97.005371 104445.75 97.011757 3510.087891 108.021263 7425.745605 109.005234 33326.285156 109.026154 4100.866699 112.087303 6104.744629 112.112328 2488.069336 116.143646 4870.674316 124.086998 7571.099609 126.03154 138591.265625 128.143463 121978.875 130.158752 6704.5625 142.122345 7591.522949 142.158997 262568.0625 168.498001 2138.619873 178.099106 5358.546387 206.132584 14999.964844 206.165115 55313.488281 222.126251 6179.535645 222.196838 7423.509277 224.067657 3941.989746 224.094727 10550.413086 224.140854 1715496.0 224.176483 42363.460938 224.211823 777973.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355155 PEPMASS=246.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C9H22NO3P/c1-2-3-4-5-6-7-10-8-9-14(11,12)13/h10H,2-9H2,1H3,(H2,11,12,13) INCHIAUX=BAGVUFURNOINIF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355155 SCANS=12128 55.19278 1788.395508 60.84174 2044.209717 61.53014 2283.890869 65.398987 2014.328857 80.03968 1923.832397 92.550293 4383.414551 124.08744 2605.726807 130.086517 5017.02832 130.986832 22386.300781 132.081924 2714.686279 179.784637 2243.234131 187.189545 2812.657471 189.577438 2209.327881 198.148911 7998.660645 200.200287 3230.350342 202.180511 9471.356445 203.004135 2580.433594 218.091263 37223.300781 228.095459 2273.033936 228.112091 166113.703125 228.196487 7722.632812 236.101288 2447.045898 246.070679 7915.496582 246.123077 975892.25 246.148575 104048.5 246.195114 33555.402344 246.205582 33400.535156 264.132629 16675.359375 269.141388 2378.058838 END IONS BEGIN IONS TITLE=CCMSLIB00016355156 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-5-9-12-16-14(15(17)18)13-10-7-6-8-11-13/h6-8,10-11,14,16H,2-5,9,12H2,1H3,(H,17,18) INCHIAUX=GMMOTTCVMQQBOS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355156 SCANS=12129 50.825489 65298.828125 51.023949 68883.515625 51.043041 92917.742188 52.657211 65348.480469 53.39682 53908.246094 57.070702 973916.25 57.263168 58454.296875 58.827702 63539.515625 62.544231 166953.265625 74.462097 62484.238281 76.740257 73259.859375 77.039513 136463.375 79.054871 2850755.25 79.058403 78927.617188 91.054893 256275.4375 92.549026 162475.3125 95.04969 694561.25 105.266197 78131.023438 106.065376 1874572.5 107.049423 11243308.0 111.394218 74261.695312 114.127907 1548172.25 116.143593 18650396.0 118.065193 102912.804688 120.080879 535752.375 121.064758 167041.71875 123.04422 127745.703125 125.29921 67238.984375 128.1436 484371.21875 131.049332 344516.0 135.016312 168056.390625 135.043976 56045116.0 135.06105 323397.21875 135.065323 467303.78125 135.07753 104215.96875 137.059464 276809.6875 145.064423 373518.40625 149.059616 6236557.0 149.071838 171570.046875 151.074936 197789.5 152.070526 603401.5 153.054672 325114.1875 159.080383 162563.921875 161.059525 78748.507812 163.062073 131725.171875 163.075211 2174588.5 166.087036 77353.53125 177.090714 257617.40625 191.104492 83591.601562 204.124023 128426.507812 204.134979 345594.34375 204.1745 51053164.0 204.206116 211925.609375 204.21431 409695.0 211.199783 98441.0 228.33316 72319.171875 232.170288 93735.273438 233.12944 162036.265625 233.153275 4653425.0 250.110062 188080.3125 250.125366 482771.9375 250.137085 299076.65625 250.179779 74894552.0 250.22261 518925.5 250.233704 552500.5 250.248444 187130.0 250.503983 75889.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016355157 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-5-9-12-16-14(15(17)18)13-10-7-6-8-11-13/h6-8,10-11,14,16H,2-5,9,12H2,1H3,(H,17,18) INCHIAUX=GMMOTTCVMQQBOS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355157 SCANS=12130 51.04306 148327.390625 51.89085 123389.84375 55.05526 140853.46875 57.070759 1268265.75 62.54406 282975.65625 65.758522 136156.5625 72.212082 147643.296875 76.867126 137761.5 77.039726 176182.734375 79.054893 4185729.75 79.058578 107434.648438 84.182541 173950.921875 91.054718 320980.5 92.550194 156565.265625 93.85067 135474.390625 95.049812 951268.0 96.655006 122992.03125 97.101547 202087.296875 103.353127 136513.03125 106.065422 2869663.0 106.07206 244427.890625 107.049454 17039572.0 114.127937 2497882.25 116.1436 27539170.0 120.081261 833510.4375 128.143539 492194.78125 135.022659 652006.375 135.027023 540788.125 135.043991 87467368.0 135.065292 611758.9375 135.071457 230726.984375 149.059677 1223066.125 152.070206 915815.3125 153.05423 453351.0625 155.582733 142091.5625 163.075211 769720.5625 204.135101 572818.8125 204.17453 78500856.0 204.205429 254047.109375 204.214447 595132.75 216.732712 159147.546875 233.152451 968280.625 250.125381 823991.3125 250.138306 401950.9375 250.179794 110496776.0 250.233063 711340.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355158 PEPMASS=325.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C16H24N2O5/c1-2-3-4-5-6-9-17-13(16(20)21)10-12-7-8-15(19)14(11-12)18(22)23/h7-8,11,13,17,19H,2-6,9-10H2,1H3,(H,20,21)/t13-/m0/s1 INCHIAUX=JILZNLLZFBDCFE-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355158 SCANS=12131 50.720409 12581.260742 55.055069 14578.072266 55.943508 11897.654297 57.070759 688533.4375 57.073582 17759.310547 57.074928 15139.84668 68.41259 13466.438477 69.791298 29736.060547 75.469833 12304.891602 78.325027 12996.616211 81.292198 32559.21875 83.060883 31051.703125 88.039932 35527.652344 90.034027 13635.671875 92.551582 35981.6875 93.034027 21865.267578 93.457443 13466.568359 95.060822 149107.296875 96.063972 45924.71875 97.101562 20190.417969 105.797661 16658.097656 106.041351 31505.609375 108.044769 16657.861328 112.087067 273153.75 113.090538 90902.117188 114.127502 21998.384766 116.143593 384348.75 117.04483 146002.546875 118.041588 19510.28125 118.052841 15041.536133 120.044594 18755.179688 120.05761 15859.81543 124.086853 192132.71875 125.090828 89031.296875 126.127388 32913.371094 128.143066 32153.607422 133.051941 50199.875 134.083511 14119.87207 135.054825 64988.164062 136.039261 167173.96875 146.047058 27139.791016 148.038818 120331.46875 152.03476 13314.796875 163.050369 26236.689453 164.033966 596290.1875 164.0448 14904.055664 166.049637 847240.25 166.06427 25975.505859 168.028885 1327859.5 170.190262 19891.123047 172.133163 42713.269531 181.060501 5564692.5 182.044891 27534.748047 192.028809 39526.34375 195.076202 1417688.625 202.179382 25288.638672 209.054962 18250.929688 210.01915 28731.246094 210.039429 862019.0625 223.070709 64574.8125 225.239502 34914.4375 227.065765 494584.125 243.25058 20045.617188 276.922424 16460.035156 279.033569 19300.662109 279.16983 16417021.0 279.233643 102484.851562 287.241516 23466.064453 307.164185 56346.441406 307.292938 317891.1875 325.071625 34208.546875 325.095001 94138.5625 325.111145 63564.867188 325.175171 14278952.0 325.256989 88123.59375 325.30307 1819090.5 349.681732 16489.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016355159 PEPMASS=325.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C16H24N2O5/c1-2-3-4-5-6-9-17-13(16(20)21)10-12-7-8-15(19)14(11-12)18(22)23/h7-8,11,13,17,19H,2-6,9-10H2,1H3,(H,20,21)/t13-/m0/s1 INCHIAUX=JILZNLLZFBDCFE-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355159 SCANS=12132 57.070759 257114.53125 59.178051 7563.689941 69.79126 16994.296875 80.049919 9832.898438 81.292351 15152.170898 81.296967 7970.351562 92.549156 18853.882812 92.554153 18060.634766 93.725037 7725.610352 95.060753 29515.041016 96.064201 11869.516602 98.209068 9396.244141 106.04158 9796.633789 112.087189 79678.484375 113.090508 22595.369141 116.143562 142214.09375 117.044823 56855.84375 121.100311 8510.723633 124.086777 23912.716797 125.090073 12212.744141 133.052124 20952.777344 135.055069 28642.119141 136.03923 72164.851562 146.036148 10249.079102 146.047638 10661.612305 148.038727 53967.4375 160.005661 9881.80957 163.049561 19305.509766 164.033951 244145.859375 166.038849 8297.893555 166.049591 295583.53125 168.028931 536586.4375 172.133179 16646.193359 181.060501 2353965.0 182.044754 13798.663086 192.028503 20403.677734 195.076172 553993.1875 209.056091 13315.768555 210.019287 11295.90625 210.039444 352151.40625 210.06015 9853.0625 223.071228 31131.011719 227.065811 201716.890625 279.106232 38976.464844 279.120209 38110.597656 279.16983 6888023.5 307.164978 24384.902344 307.291656 42825.523438 319.250183 11593.383789 325.095459 45986.164062 325.111481 36976.035156 325.175201 6258744.0 325.256439 39332.332031 325.302765 494838.125 325.343231 14152.863281 346.773987 9452.77832 END IONS BEGIN IONS TITLE=CCMSLIB00016355160 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C18H28N2O/c1-3-4-5-6-7-11-19-12-10-15-14-20-18-9-8-16(21-2)13-17(15)18/h8-9,13-14,19-20H,3-7,10-12H2,1-2H3 INCHIAUX=ADXYVSDJSYQNNW-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355160 SCANS=12133 52.915081 178506.0625 57.070751 327915.0 57.75238 170915.609375 64.62384 204989.828125 65.896698 230126.625 92.550003 589546.125 92.555237 291687.59375 103.055183 245626.90625 115.053848 234674.984375 128.112717 270703.75 128.123611 489465.84375 128.143387 71845088.0 128.162476 368464.4375 130.065475 816694.5625 131.072479 1143910.75 139.471222 207090.828125 140.791046 195777.40625 142.159195 472837.40625 143.072525 1810273.75 144.080551 739786.375 146.096649 287198.96875 147.067444 875732.75 147.079605 500530.84375 148.075531 4430766.0 159.067719 8994741.0 160.076157 237227.53125 162.055054 428878.6875 162.091141 70003032.0 174.05954 2302209.75 174.067001 1647987.0 174.091171 348573312.0 174.116074 1946467.25 174.122482 2398157.0 174.131866 846872.75 220.866562 249124.84375 272.192566 768868.3125 289.226868 36498524.0 310.991425 254709.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016355161 PEPMASS=289.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C18H28N2O/c1-3-4-5-6-7-11-19-12-10-15-14-20-18-9-8-16(21-2)13-17(15)18/h8-9,13-14,19-20H,3-7,10-12H2,1-2H3 INCHIAUX=ADXYVSDJSYQNNW-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355161 SCANS=12134 50.305279 3914.713623 50.307739 3625.425537 52.019341 4210.943848 56.050381 5106.647461 57.058411 4449.732422 57.070549 34613.957031 63.023899 6420.19043 65.039581 5622.269531 77.039459 9797.085938 78.047173 6815.380371 78.582603 4437.621094 89.039284 5662.20752 91.054993 11163.263672 92.552979 24119.5 103.055183 7700.900879 104.043823 4868.416016 104.050453 10519.848633 106.065376 6592.347168 115.054428 22268.9375 116.143311 14578.527344 117.058472 9847.705078 117.069878 19601.90625 118.065262 23436.904297 128.118011 21553.869141 128.123474 62766.273438 128.127609 32700.699219 128.143387 8066855.5 128.159149 56222.460938 128.163055 52313.710938 128.168823 16698.044922 130.064331 87647.21875 131.072571 125354.5625 132.045013 9563.28418 132.080536 13060.624023 133.052444 14407.682617 142.064514 38388.171875 142.158905 63695.273438 143.072632 245064.09375 143.083939 11408.53418 144.080856 87532.648438 145.065186 11995.326172 146.059204 9346.825195 146.096848 26042.017578 147.067627 75282.5625 147.080276 37807.460938 148.075439 608311.5 158.060547 13835.537109 159.057724 16662.074219 159.067688 906231.5625 160.076416 39105.761719 162.054825 36374.507812 162.063019 55015.683594 162.068649 35558.667969 162.091141 7188124.5 162.113586 44248.714844 162.119049 45378.460938 162.12735 16099.383789 172.980392 14365.646484 173.084091 14144.550781 174.015106 10100.801758 174.031967 37957.164062 174.04184 32951.210938 174.050613 87413.75 174.059464 224941.640625 174.066528 167985.984375 174.091141 33257524.0 174.115753 176926.515625 174.122635 175441.109375 174.140991 42330.691406 174.158997 21165.679688 174.175293 10917.774414 175.212784 14861.410156 289.226807 2686072.0 289.292786 16633.333984 END IONS BEGIN IONS TITLE=CCMSLIB00016355162 PEPMASS=229.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C12H28N4/c1-2-3-4-5-7-10-15-12(14)16-11-8-6-9-13/h2-11,13H2,1H3,(H3,14,15,16) INCHIAUX=KWHRJUFZXLBCPZ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355162 SCANS=12135 50.46397 66813.890625 57.0709 292926.5625 57.308861 72834.507812 60.056461 963322.5625 63.116291 61123.101562 70.066139 163298.078125 72.077423 93930.898438 72.08152 4439307.5 72.084671 82186.539062 80.637161 69770.882812 84.081543 179201.671875 92.548622 130865.273438 92.554123 178566.84375 97.076477 2983881.0 114.08609 296716.03125 114.102837 50430932.0 114.119537 316503.28125 128.143555 185782.890625 170.142792 132069.28125 170.151321 270191.34375 170.159805 790506.0 170.165878 532001.0625 170.19017 109768688.0 170.214294 705258.875 170.220428 861050.375 187.216644 115695.398438 209.260361 86172.875 212.211807 1512989.375 229.238449 35157672.0 229.285034 221601.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016355163 PEPMASS=229.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C12H28N4/c1-2-3-4-5-6-9-15-10-7-8-11-16-12(13)14/h15H,2-11H2,1H3,(H4,13,14,16) INCHIAUX=KTFHNAJWUVHRFS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355163 SCANS=12136 50.46397 66813.890625 57.0709 292926.5625 57.308861 72834.507812 60.056461 963322.5625 63.116291 61123.101562 70.066139 163298.078125 72.077423 93930.898438 72.08152 4439307.5 72.084671 82186.539062 80.637161 69770.882812 84.081543 179201.671875 92.548622 130865.273438 92.554123 178566.84375 97.076477 2983881.0 114.08609 296716.03125 114.102837 50430932.0 114.119537 316503.28125 128.143555 185782.890625 170.142792 132069.28125 170.151321 270191.34375 170.159805 790506.0 170.165878 532001.0625 170.19017 109768688.0 170.214294 705258.875 170.220428 861050.375 187.216644 115695.398438 209.260361 86172.875 212.211807 1512989.375 229.238449 35157672.0 229.285034 221601.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016355164 PEPMASS=275.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-2-3-4-5-6-8-15-12(14)16-19-9-7-10(13)11(17)18/h10H,2-9,13H2,1H3,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=INRYSJPTIDQHGN-JTQLQIEISA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355164 SCANS=12137 55.055389 25100.347656 56.05043 62631.644531 57.070621 120866.085938 58.04068 158739.96875 58.043091 18004.410156 60.056511 158125.359375 68.800987 36694.640625 70.065788 211630.984375 72.045097 1351153.25 72.048477 20612.837891 72.275436 19723.339844 74.060738 173338.25 76.051247 1093563.5 88.039818 196860.515625 92.552979 52040.753906 102.055313 176654.78125 106.061249 39908.746094 114.128128 42524.125 116.082031 1028393.0 116.088463 22340.550781 116.143402 48605.175781 118.050034 10995411.0 118.067291 83357.453125 124.246101 21232.632812 128.143372 141035.765625 132.07637 50579.863281 133.320251 20670.476562 137.365952 22019.726562 140.143326 62385.027344 142.060104 21044.126953 142.159012 31838.208984 148.074402 28772.300781 154.132965 118609.945312 154.138016 101549.28125 154.158875 19724708.0 154.17923 88828.445312 154.185028 143608.609375 154.213669 30087.628906 156.174667 90234.382812 159.096268 36996.480469 160.020599 39078.144531 160.035995 73344.765625 160.043808 207795.859375 160.049591 139647.171875 160.071518 29740314.0 160.093658 173347.859375 160.099045 222153.40625 160.106796 60345.78125 160.1297 40770.769531 161.056854 27622.591797 170.153931 153473.75 172.13295 304410.21875 172.16925 176604.46875 182.154129 53371.402344 200.164307 4989249.5 216.15921 644353.375 218.174408 132379.078125 229.202103 89175.203125 231.21669 41055.667969 233.185196 99248.984375 257.196228 109030.765625 275.144897 97443.117188 275.157532 69675.492188 275.207397 15539925.0 275.269073 123932.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016355165 PEPMASS=297.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_heptanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-2-3-4-5-6-8-15-12(14)16-19-9-7-10(13)11(17)18/h10H,2-9,13H2,1H3,(H,17,18)(H3,14,15,16)/t10-/m0/s1 INCHIAUX=INRYSJPTIDQHGN-JTQLQIEISA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355165 SCANS=12138 58.901451 1611.629639 63.50412 1879.232056 81.030006 3188.682617 85.018837 3592.609619 89.967621 2124.442871 92.549927 6458.998047 98.032883 5675.664062 104.993713 1920.68103 105.540588 1873.792969 110.021797 4735.208984 116.9142 1990.030029 123.004784 2962.080811 134.032303 8699.855469 140.031647 64289.148438 140.041534 1751.678467 142.264877 2045.555786 152.042892 16266.936523 164.04306 2600.308105 172.069351 2560.460938 182.053436 130486.796875 195.122864 3240.289795 204.164398 2183.536377 209.718109 2385.089111 222.146423 8942.000977 237.157562 6477.367676 239.149399 2384.560303 251.182419 9486.660156 253.200027 4722.608398 256.133728 8140.896973 256.925995 2064.699463 279.178894 7437.70166 280.162994 4509.735352 297.18924 329981.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355166 PEPMASS=275.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-2-3-4-5-6-8-15-10(11(17)18)7-9-19-16-12(13)14/h10,15H,2-9H2,1H3,(H,17,18)(H4,13,14,16)/t10-/m0/s1 INCHIAUX=DSXDDXZTPBXBAN-JTQLQIEISA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1165 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355166 SCANS=12139 55.055389 25100.347656 56.05043 62631.644531 57.070621 120866.085938 58.04068 158739.96875 58.043091 18004.410156 60.056511 158125.359375 68.800987 36694.640625 70.065788 211630.984375 72.045097 1351153.25 72.048477 20612.837891 72.275436 19723.339844 74.060738 173338.25 76.051247 1093563.5 88.039818 196860.515625 92.552979 52040.753906 102.055313 176654.78125 106.061249 39908.746094 114.128128 42524.125 116.082031 1028393.0 116.088463 22340.550781 116.143402 48605.175781 118.050034 10995411.0 118.067291 83357.453125 124.246101 21232.632812 128.143372 141035.765625 132.07637 50579.863281 133.320251 20670.476562 137.365952 22019.726562 140.143326 62385.027344 142.060104 21044.126953 142.159012 31838.208984 148.074402 28772.300781 154.132965 118609.945312 154.138016 101549.28125 154.158875 19724708.0 154.17923 88828.445312 154.185028 143608.609375 154.213669 30087.628906 156.174667 90234.382812 159.096268 36996.480469 160.020599 39078.144531 160.035995 73344.765625 160.043808 207795.859375 160.049591 139647.171875 160.071518 29740314.0 160.093658 173347.859375 160.099045 222153.40625 160.106796 60345.78125 160.1297 40770.769531 161.056854 27622.591797 170.153931 153473.75 172.13295 304410.21875 172.16925 176604.46875 182.154129 53371.402344 200.164307 4989249.5 216.15921 644353.375 218.174408 132379.078125 229.202103 89175.203125 231.21669 41055.667969 233.185196 99248.984375 257.196228 109030.765625 275.144897 97443.117188 275.157532 69675.492188 275.207397 15539925.0 275.269073 123932.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016355167 PEPMASS=297.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_heptanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C12H26N4O3/c1-2-3-4-5-6-8-15-10(11(17)18)7-9-19-16-12(13)14/h10,15H,2-9H2,1H3,(H,17,18)(H4,13,14,16)/t10-/m0/s1 INCHIAUX=DSXDDXZTPBXBAN-JTQLQIEISA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355167 SCANS=12140 58.901451 1611.629639 63.50412 1879.232056 81.030006 3188.682617 85.018837 3592.609619 89.967621 2124.442871 92.549927 6458.998047 98.032883 5675.664062 104.993713 1920.68103 105.540588 1873.792969 110.021797 4735.208984 116.9142 1990.030029 123.004784 2962.080811 134.032303 8699.855469 140.031647 64289.148438 140.041534 1751.678467 142.264877 2045.555786 152.042892 16266.936523 164.04306 2600.308105 172.069351 2560.460938 182.053436 130486.796875 195.122864 3240.289795 204.164398 2183.536377 209.718109 2385.089111 222.146423 8942.000977 237.157562 6477.367676 239.149399 2384.560303 251.182419 9486.660156 253.200027 4722.608398 256.133728 8140.896973 256.925995 2064.699463 279.178894 7437.70166 280.162994 4509.735352 297.18924 329981.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355168 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h7-8,12,16-18H,2-6,9-11H2,1H3 INCHIAUX=NVTOYYCJQVOHNB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:659 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355168 SCANS=12141 57.070709 30659.238281 73.561394 24901.990234 80.932716 15988.760742 91.05468 194506.015625 92.550232 43696.363281 92.555183 25762.984375 109.065483 20840.316406 116.075668 16852.769531 116.143623 1271950.375 119.049301 337109.65625 125.159737 17181.75 128.133881 25000.789062 128.143387 465125.9375 137.059601 7516864.0 137.081207 46690.074219 178.55127 19751.099609 198.573044 21419.365234 203.659058 21748.605469 252.195419 7775298.5 259.809387 19824.642578 END IONS BEGIN IONS TITLE=CCMSLIB00016355169 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h7-8,12,16-18H,2-6,9-11H2,1H3 INCHIAUX=NVTOYYCJQVOHNB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355169 SCANS=12142 53.395081 1718.6521 54.967159 1676.829834 57.070782 4132.624023 64.857773 1701.705322 71.433388 2065.886475 82.550926 1684.041382 82.671173 1960.738647 86.248093 1974.354614 91.054741 26992.662109 92.549332 3686.852295 98.282021 2035.272217 103.316818 1871.434204 116.1436 127514.445312 117.069763 5796.5625 119.049347 30143.871094 120.326363 2358.412598 128.143417 41804.046875 137.05957 727705.4375 140.037735 4806.594727 154.05275 3488.648193 154.158875 2707.645264 158.88623 2090.349121 159.482712 2788.701904 168.174301 2907.452881 170.190125 7739.345215 173.865387 2028.055664 229.634644 2225.585205 234.148041 2847.949951 252.139267 3888.408936 252.164032 41773.300781 252.195358 656974.0 252.241653 29483.273438 252.268204 36236.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355170 PEPMASS=252.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h7-8,12,16-18H,2-6,9-11H2,1H3 INCHIAUX=NVTOYYCJQVOHNB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355170 SCANS=12143 55.990761 3842.978027 62.982651 4022.719971 63.29998 4849.744141 63.303139 4006.805176 66.90686 4379.236328 71.710533 4875.160156 73.088707 3924.478516 90.977379 4211.327637 91.054764 34541.445312 92.548042 4827.795898 92.553467 13690.482422 109.065147 10610.139648 110.315849 4624.589355 116.143494 132810.59375 117.069817 62714.488281 119.049332 43293.546875 121.065117 8418.553711 125.936493 14622.860352 128.143311 44803.101562 137.059555 876431.75 139.951523 11218.941406 152.959076 15761.698242 170.190613 11476.255859 182.793869 10137.355469 183.929871 8257.900391 183.937271 11809.692383 183.947632 21579.035156 183.95726 37299.488281 183.967453 122419.78125 183.974258 115804.976562 184.001328 16932894.0 184.028641 77737.726562 184.035599 119106.773438 184.045227 42946.285156 184.055344 20463.376953 184.063873 16277.648438 184.083206 6655.017578 185.003342 5535.30127 185.205856 5074.713867 185.220764 9511.953125 202.011902 95953.1875 225.028061 58411.546875 251.989594 28926.791016 252.158173 34796.675781 252.195358 796072.3125 252.242767 37155.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016355171 PEPMASS=252.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C15H25NO2/c1-2-3-4-5-6-10-16-11-9-13-7-8-14(17)15(18)12-13/h7-8,12,16-18H,2-6,9-11H2,1H3 INCHIAUX=NVTOYYCJQVOHNB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:854 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355171 SCANS=12144 57.043251 9530.711914 57.070709 65456.421875 58.07402 12425.847656 62.377171 8538.363281 63.047661 16716.785156 65.973701 9488.077148 70.984894 10015.552734 79.05468 47233.769531 80.058167 30364.873047 91.049278 20400.53125 91.054733 364045.84375 92.553108 24035.705078 94.9011 10087.666992 106.065437 26898.113281 107.049438 124298.117188 107.068817 21110.519531 108.052628 158739.359375 108.931976 12030.645508 109.055412 69090.5625 109.064827 40787.332031 114.127823 12709.65625 115.13134 23621.451172 116.143578 1719823.5 116.150238 23473.773438 117.069809 46724.703125 117.139122 16457.119141 117.146927 248563.984375 118.150291 87721.351562 119.049347 391092.75 125.059898 15078.966797 128.133865 14427.505859 128.143433 550595.3125 135.043945 265181.46875 136.047333 729062.375 137.049744 672528.25 137.059555 8671839.0 137.081573 53906.675781 154.075714 13371.749023 170.190598 35286.820312 204.155106 14629.941406 204.174576 414686.78125 205.177948 169794.8125 206.18129 1080142.375 252.128403 32480.90625 252.141449 58513.167969 252.19548 7447059.5 252.243408 78484.351562 252.269287 148369.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016355172 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-2-3-4-5-6-9-12-10-7-8-11(13)14/h12H,2-10H2,1H3,(H,13,14) INCHIAUX=JEFVUQDAJCSWJD-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355172 SCANS=12145 50.544159 1374372.875 52.87569 320202.0625 56.537731 358967.375 57.070728 12721553.0 57.07283 345003.53125 69.03421 1009823.375 72.081909 422960.84375 86.0606 83412032.0 86.755409 373411.9375 87.044594 110850864.0 92.553017 1197174.25 104.070976 1284381.25 113.611092 458318.6875 114.127853 646574.6875 116.143562 64579488.0 137.414551 452430.59375 153.778458 437048.59375 184.169418 38927764.0 184.186172 814934.1875 202.107544 660799.0 202.129944 1189636.875 202.140701 4038883.5 202.14859 3171482.0 202.179916 582168768.0 202.210312 3101576.5 202.219208 3653978.5 202.230621 1501860.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355173 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-2-3-4-5-6-9-12-10-7-8-11(13)14/h12H,2-10H2,1H3,(H,13,14) INCHIAUX=JEFVUQDAJCSWJD-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355173 SCANS=12146 50.544189 516776.0625 50.546391 166978.46875 50.777088 125888.960938 57.068611 121134.8125 57.070721 3838213.0 69.034309 464988.375 75.642128 141028.140625 80.529373 149157.765625 86.0606 25502364.0 87.044594 35806144.0 92.552696 453082.71875 104.070892 444034.5625 114.12812 239274.8125 116.14357 20685226.0 158.536667 183768.09375 169.546127 153622.125 184.152786 329926.65625 184.169449 13172475.0 184.186295 378163.65625 196.562073 172982.921875 202.14061 1261382.0 202.148636 1102887.375 202.179932 205413344.0 202.210403 1123640.875 202.219376 1464041.875 202.230408 495196.21875 222.255554 199911.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016355174 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-2-3-4-5-6-8-13-9-7-12-10-14-11-15-12/h10-11,13H,2-9H2,1H3,(H,14,15) INCHIAUX=HWACDIKQGYISSN-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1164 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355174 SCANS=12147 51.95396 884822.8125 52.548359 1498601.125 56.10368 858191.5 56.804779 1016913.8125 66.307297 980867.9375 70.561768 920703.25 74.972809 1171491.75 82.053703 2808045.0 83.060966 231217552.0 92.551407 4255532.0 95.056038 1123035.375 95.060822 70871720.0 97.242706 1027952.375 112.087227 2511779.0 116.143593 11797632.0 128.133636 2549036.75 128.143417 78939512.0 128.15332 2129718.75 147.119873 1498655.25 166.159027 3104133.75 208.18045 11663286.0 210.11882 1460781.375 210.15451 6476640.0 210.164017 5093201.5 210.196213 984959168.0 210.237701 6499998.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355175 PEPMASS=210.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C12H23N3/c1-2-3-4-5-6-8-13-9-7-12-10-14-11-15-12/h10-11,13H,2-9H2,1H3,(H,14,15) INCHIAUX=HWACDIKQGYISSN-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355175 SCANS=12148 52.548359 220504.015625 57.07098 183060.765625 68.050201 165781.734375 75.597801 128096.203125 81.545753 141766.453125 82.053703 261370.03125 83.029503 140595.203125 83.06102 29864930.0 92.552094 302981.53125 95.056023 129710.976562 95.060867 8799604.0 112.08725 381743.125 116.143753 1404103.25 117.835861 142404.390625 128.133575 264324.71875 128.143478 9941150.0 128.153458 180272.296875 148.086533 144406.46875 208.180573 1178571.625 210.154694 811410.25 210.163879 633700.625 210.196335 132786368.0 210.238113 921783.1875 210.248932 249205.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016355176 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-2-3-4-5-7-10-17-14(16)18-11-8-6-9-12(15)13(19)20/h12H,2-11,15H2,1H3,(H,19,20)(H3,16,17,18)/t12-/m0/s1 INCHIAUX=MBIICHYWIWTNPD-LBPRGKRZSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355176 SCANS=12149 57.068771 38013.285156 57.07111 132820.515625 60.056499 494294.4375 61.718048 33429.191406 69.07077 96627.117188 70.06601 52762.847656 71.809486 166122.625 76.612953 36292.605469 80.134644 37097.773438 82.065643 54392.441406 84.08139 8892213.0 85.065338 223011.390625 86.072144 43784.300781 86.096992 2205971.0 88.010918 39258.085938 89.63356 38919.375 92.553413 57713.210938 97.076729 96261.265625 98.097122 91044.03125 99.092072 824370.9375 101.095169 67821.429688 102.091904 160505.890625 111.092003 811466.4375 111.099541 65617.015625 112.075981 1333475.75 114.091454 70924.28125 116.143784 369799.1875 116.150864 64095.351562 124.086853 74550.945312 126.102661 3307412.25 127.08667 2645253.75 127.096443 92537.015625 128.118286 5681311.5 128.143295 102658.789062 130.086273 525732.0 136.086807 279528.0625 137.070908 77177.289062 144.06308 48777.367188 144.082962 101586.257812 144.089844 218295.890625 144.113068 31378840.0 144.131363 113333.25 144.136795 212871.921875 154.084534 54496.113281 154.097351 1479257.125 154.158737 40611.902344 155.08165 130497.617188 160.075699 45164.691406 160.110092 51001.667969 172.096725 47194.1875 172.107834 2113527.0 172.122986 59282.3125 174.091125 188342.984375 182.17778 107760.921875 182.190201 5979396.0 184.1884 100562.914062 184.205826 13381258.0 184.239563 75880.945312 186.090775 49220.203125 188.126602 107512.820312 199.09935 68551.210938 199.216248 98245.226562 200.106827 53510.414062 200.200958 189011.046875 201.232697 143313.046875 209.201035 716247.75 210.184937 205764.578125 224.211731 1243327.625 225.195724 155288.203125 226.179825 180881.25 226.227631 1712280.625 227.211548 4647817.5 228.195618 9006873.0 243.254013 2073141.625 245.221939 588766.875 251.22348 259293.296875 258.18457 252198.109375 269.233826 329480.8125 270.157196 37621.808594 270.185059 1625690.875 270.217255 4152646.75 284.914246 50944.679688 287.103302 61903.855469 287.140137 78440.757812 287.157532 170361.34375 287.177338 496900.53125 287.190613 378330.40625 287.243774 70756000.0 287.296661 395367.375 287.310303 534508.5 287.328827 172186.765625 287.34845 90255.867188 287.36615 67308.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016355177 PEPMASS=287.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O2/c1-2-3-4-5-7-10-17-12(13(19)20)9-6-8-11-18-14(15)16/h12,17H,2-11H2,1H3,(H,19,20)(H4,15,16,18)/t12-/m0/s1 INCHIAUX=MYEBJRNWWCEYSK-LBPRGKRZSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355177 SCANS=12150 57.068771 38013.285156 57.07111 132820.515625 60.056499 494294.4375 61.718048 33429.191406 69.07077 96627.117188 70.06601 52762.847656 71.809486 166122.625 76.612953 36292.605469 80.134644 37097.773438 82.065643 54392.441406 84.08139 8892213.0 85.065338 223011.390625 86.072144 43784.300781 86.096992 2205971.0 88.010918 39258.085938 89.63356 38919.375 92.553413 57713.210938 97.076729 96261.265625 98.097122 91044.03125 99.092072 824370.9375 101.095169 67821.429688 102.091904 160505.890625 111.092003 811466.4375 111.099541 65617.015625 112.075981 1333475.75 114.091454 70924.28125 116.143784 369799.1875 116.150864 64095.351562 124.086853 74550.945312 126.102661 3307412.25 127.08667 2645253.75 127.096443 92537.015625 128.118286 5681311.5 128.143295 102658.789062 130.086273 525732.0 136.086807 279528.0625 137.070908 77177.289062 144.06308 48777.367188 144.082962 101586.257812 144.089844 218295.890625 144.113068 31378840.0 144.131363 113333.25 144.136795 212871.921875 154.084534 54496.113281 154.097351 1479257.125 154.158737 40611.902344 155.08165 130497.617188 160.075699 45164.691406 160.110092 51001.667969 172.096725 47194.1875 172.107834 2113527.0 172.122986 59282.3125 174.091125 188342.984375 182.17778 107760.921875 182.190201 5979396.0 184.1884 100562.914062 184.205826 13381258.0 184.239563 75880.945312 186.090775 49220.203125 188.126602 107512.820312 199.09935 68551.210938 199.216248 98245.226562 200.106827 53510.414062 200.200958 189011.046875 201.232697 143313.046875 209.201035 716247.75 210.184937 205764.578125 224.211731 1243327.625 225.195724 155288.203125 226.179825 180881.25 226.227631 1712280.625 227.211548 4647817.5 228.195618 9006873.0 243.254013 2073141.625 245.221939 588766.875 251.22348 259293.296875 258.18457 252198.109375 269.233826 329480.8125 270.157196 37621.808594 270.185059 1625690.875 270.217255 4152646.75 284.914246 50944.679688 287.103302 61903.855469 287.140137 78440.757812 287.157532 170361.34375 287.177338 496900.53125 287.190613 378330.40625 287.243774 70756000.0 287.296661 395367.375 287.310303 534508.5 287.328827 172186.765625 287.34845 90255.867188 287.36615 67308.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016355178 PEPMASS=230.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-13-9-10(14)8-11(13)12(15)16/h10-11,14H,2-9H2,1H3,(H,15,16) INCHIAUX=QWMDYNIEGNYUSY-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355178 SCANS=12151 57.068138 209794.390625 57.070591 2044450.25 57.542648 821020.25 59.788761 145367.96875 68.050179 1646860.375 71.08651 130146.203125 82.065979 307895.40625 86.060593 8131087.5 92.551491 815504.0 100.07605 4961806.0 114.055229 1679446.75 128.070526 505056.4375 130.05011 204097.46875 132.065521 7453624.5 132.075638 314252.34375 163.328537 157918.34375 166.144669 239767.421875 166.158951 6990912.0 184.125671 388262.15625 184.135315 1335216.5 184.142197 976708.625 184.169434 172660592.0 184.196732 895300.4375 184.203735 1417555.125 184.245697 140177.65625 212.163864 1660244.75 228.48877 319592.125 230.075104 326701.53125 230.083801 218445.359375 230.100113 508737.15625 230.113678 760175.8125 230.127014 2887438.5 230.136749 2024348.875 230.174789 379672960.0 230.212723 2569629.0 230.222305 2581927.25 230.236176 946180.0625 230.249435 449605.40625 230.262619 313916.53125 231.879654 248937.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355179 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C16H25NO4/c1-2-3-4-5-6-9-17-13(16(20)21)10-12-7-8-14(18)15(19)11-12/h7-8,11,13,17-19H,2-6,9-10H2,1H3,(H,20,21) INCHIAUX=LCNIBFPFBXTROD-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355179 SCANS=12152 50.339802 159467.515625 53.230011 169467.140625 55.293079 226821.734375 57.070751 1803236.375 62.543732 265123.4375 65.039757 218673.75 71.03685 215172.9375 74.044884 374346.9375 76.919312 223700.796875 88.034767 316820.96875 88.039833 3852144.75 91.054733 563580.5625 92.549683 225639.296875 93.03437 241181.03125 107.049606 1567023.25 111.044197 2804321.75 116.131493 271294.21875 116.143547 20221988.0 119.049141 409031.84375 120.686729 228711.03125 125.059753 566930.875 127.472549 229026.78125 128.143661 600313.25 135.043915 19835862.0 137.059448 4384948.5 139.038773 35327632.0 149.05954 656236.1875 152.070435 12521056.0 152.387131 224720.890625 163.02475 416402.03125 163.038696 11635743.0 166.086105 5147457.5 172.13295 8820893.0 181.04924 22600788.0 198.076492 1162404.25 250.12529 923515.875 250.138535 421603.40625 250.179642 131309616.0 250.232925 948318.4375 278.175293 814213.4375 296.184998 147205904.0 296.253296 813349.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016355180 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-14-12(13(15)16)10-11(2)3/h11-12,14H,4-10H2,1-3H3,(H,15,16) INCHIAUX=CCBAYIFTQJLMPC-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355180 SCANS=12153 50.704411 41590.660156 51.67926 55352.941406 52.098789 48235.578125 56.05085 55898.632812 57.07069 918664.3125 57.073299 71093.523438 57.552059 135342.015625 62.433731 46270.519531 69.070671 76413.578125 74.024963 59577.992188 82.771103 55882.621094 84.082031 68790.671875 86.060516 61179.625 86.096947 3151662.25 88.899696 59003.5 89.977333 55706.976562 92.54834 103682.046875 92.553627 172287.265625 93.629242 64398.375 100.041634 65235.523438 100.112556 447492.53125 114.091408 102593.40625 126.127602 91516.0625 128.143158 965684.8125 132.101639 670465.8125 142.158752 678209.0625 166.158783 94622.382812 170.190765 64105.492188 184.1427 81318.71875 184.170364 2159974.25 184.205795 93524744.0 184.239807 582099.625 212.200912 197673.5 230.150162 163480.5 230.178421 3402573.5 230.211121 60251112.0 230.258408 394709.9375 230.272598 155552.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016355181 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C13H27NO2/c1-4-5-6-7-8-9-14-12(13(15)16)10-11(2)3/h11-12,14H,4-10H2,1-3H3,(H,15,16) INCHIAUX=CCBAYIFTQJLMPC-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355181 SCANS=12154 57.070679 343089.53125 57.542671 147264.140625 68.050247 200847.5625 86.055412 72127.882812 86.06057 1057618.75 86.065689 73366.03125 92.55304 65794.859375 100.07608 716091.375 114.055412 221259.46875 128.070755 72630.1875 132.065475 940105.25 134.838455 36063.164062 166.158936 916936.5 166.17067 19935.626953 166.173706 38199.074219 174.090866 53562.988281 184.135529 176774.4375 184.142288 151090.65625 184.169449 24163308.0 184.205002 813003.125 197.301529 33991.878906 212.164062 259318.359375 230.099747 66569.539062 230.126968 502227.25 230.136734 334328.15625 230.17482 62699120.0 230.212173 801482.8125 230.222488 337631.375 230.236069 137159.234375 230.275604 47061.363281 249.025604 41006.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016355182 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h3-10H2,1-2H3,(H,12,13,14) INCHIAUX=KUMMOJJASGURDP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355182 SCANS=12155 53.008228 117023.34375 57.07074 4046052.75 58.065941 2346113.0 59.535622 612239.375 72.081528 247243.890625 84.216568 175159.03125 92.549187 317771.90625 92.555321 321027.71875 92.810669 179140.328125 96.99585 526838.375 113.944702 166475.703125 122.027267 1113463.125 122.06826 166694.3125 138.021912 431101.5625 140.014954 396435.9375 140.03746 60252384.0 142.158936 11163556.0 152.037689 312893.875 156.162521 210765.0 156.174484 2439638.5 160.094818 176097.484375 194.274536 200343.765625 209.971664 182381.359375 215.29744 240080.4375 238.095978 1646249.75 238.14679 253961200.0 238.196671 1627719.25 238.21022 538086.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355183 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h3-10H2,1-2H3,(H,12,13,14) INCHIAUX=KUMMOJJASGURDP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355183 SCANS=12156 57.06815 87215.46875 57.07077 1054950.875 57.07304 20371.773438 57.073639 37236.511719 58.065971 513422.15625 59.421951 29894.623047 59.535641 183226.015625 69.293579 35155.589844 72.081467 114426.9375 92.553963 195512.796875 95.06086 79850.1875 96.995728 89317.539062 110.184212 38297.71875 122.027161 364361.34375 123.072113 38445.929688 138.021957 68066.203125 140.015091 104870.601562 140.03743 18493074.0 142.15892 3401053.25 152.03775 104074.28125 156.162079 83893.875 156.174438 1265000.25 236.363144 72657.5625 238.096008 526817.75 238.107742 301530.28125 238.146729 81778320.0 238.197189 524604.5 238.225983 1889212.25 238.250626 65158.023438 239.85376 44884.839844 259.624573 41090.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016355184 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h3-10H2,1-2H3,(H,12,13,14) INCHIAUX=KUMMOJJASGURDP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355184 SCANS=12157 57.068199 351777.5 57.070789 4178699.5 58.06599 1792037.625 59.53561 847990.8125 59.538342 336085.0 64.723679 209428.03125 71.256203 178319.0625 80.730164 194008.765625 82.999481 174223.6875 92.549202 394158.21875 92.554932 455783.375 96.995857 366258.71875 122.02742 1272448.625 138.022217 223381.0 140.037506 62791956.0 142.158997 11307335.0 152.037704 349896.5 156.174469 2562374.75 238.052795 368466.375 238.081772 806507.875 238.146866 318593248.0 238.186157 1890254.5 238.196655 2207058.5 239.939301 260320.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016355185 PEPMASS=238.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C10H23NO3S/c1-3-4-5-6-7-8-11(2)9-10-15(12,13)14/h3-10H2,1-2H3,(H,12,13,14) INCHIAUX=KUMMOJJASGURDP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355185 SCANS=12158 57.068119 327759.96875 57.07074 3910137.75 58.065948 1624713.75 59.53569 704682.0625 59.538422 185392.78125 68.093781 191904.90625 91.236954 222755.453125 92.550743 1331357.125 96.996078 276480.21875 122.027229 1031090.125 138.021744 296621.21875 140.03746 58779856.0 142.15892 10725375.0 152.106644 211944.484375 156.174438 2316936.75 163.009872 262467.75 238.096252 1720370.5 238.107864 1197485.875 238.146759 277617216.0 238.196838 1830231.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355186 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C13H25NO4/c1-4-5-6-7-8-9-14-12(13(16)17)10(2)18-11(3)15/h10,12,14H,4-9H2,1-3H3,(H,16,17)/t10-,12+/m1/s1 INCHIAUX=FYEDVYZJRWABIO-PWSUYJOCSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355186 SCANS=12159 50.040489 49220.425781 55.055111 56432.53125 56.05035 570740.5625 57.06834 36879.167969 57.070709 1042133.5625 57.07328 81558.554688 58.065929 95266.984375 66.240494 43296.707031 70.065773 360654.4375 72.08149 230289.59375 72.084839 32659.701172 74.060837 74274.945312 81.312187 36440.136719 84.04467 66516.054688 84.08149 88825.375 85.028893 66040.914062 88.076157 146958.46875 92.551086 115897.835938 95.085777 44690.921875 97.101486 59341.550781 98.060493 179532.1875 99.117287 97874.765625 102.048523 58968.4375 102.055313 1815639.0 102.060493 38232.039062 105.070183 357289.03125 112.112793 58711.800781 114.127518 70722.523438 116.07077 1414296.875 117.069511 63039.011719 118.065163 264966.40625 118.073471 99231.382812 119.068733 166889.40625 120.065918 40783.601562 126.127853 115321.265625 128.123703 61674.816406 128.143387 11862446.0 128.162476 67957.773438 129.146835 10031537.0 129.166809 66485.976562 132.080688 1376887.5 133.084183 1593510.375 143.073227 40061.585938 144.057053 122024.984375 144.080673 18917170.0 144.099747 77989.507812 144.104233 168163.484375 144.138229 85203.53125 145.051025 660898.625 145.084122 26459706.0 145.108124 185603.0 154.158829 4702653.5 156.174606 319785.28125 166.300797 44198.347656 166.708145 40244.304688 172.154099 78692.859375 172.169373 1835382.625 182.153687 2984713.75 198.148407 45016.410156 200.125885 186105.828125 200.164276 29430340.0 200.194382 156056.90625 200.202774 210816.453125 214.179855 1758429.5 218.174774 3075937.5 230.226715 43498.703125 242.17482 330828.59375 260.184998 10094548.0 260.219238 7514908.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355187 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C13H25NO4/c1-4-5-6-7-8-9-14-12(13(16)17)10(2)18-11(3)15/h10,12,14H,4-9H2,1-3H3,(H,16,17)/t10-,12+/m1/s1 INCHIAUX=FYEDVYZJRWABIO-PWSUYJOCSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355187 SCANS=12160 50.040409 4987.162598 51.7645 3260.557617 53.029381 3264.279053 56.050301 38105.789062 57.070728 95832.65625 58.065861 8222.360352 70.065903 36087.269531 72.081467 17790.025391 74.060738 8414.113281 84.045059 8189.054199 84.081444 4252.105469 85.028992 4795.635742 88.075981 17811.228516 92.552162 22913.548828 95.665031 3177.278564 98.060463 18119.216797 99.117188 8540.356445 102.055351 154636.140625 111.463287 3345.369873 114.127861 4111.927734 116.070839 117387.367188 116.079063 5461.553223 119.946564 3669.571289 126.127983 10692.250977 128.143219 13769.771484 129.146622 13003.050781 144.080872 20404.490234 144.138184 6702.222656 145.049591 65742.445312 145.084381 21494.125 154.15889 398276.5625 156.174683 60544.222656 172.169388 167842.546875 182.153839 264209.0625 200.126144 19277.681641 200.164352 2639944.5 200.194901 14071.62207 200.202988 17657.107422 214.163116 4121.223145 214.179871 169788.65625 214.200638 7076.602051 218.174866 268318.375 242.174911 29539.025391 260.128876 220107.4375 260.185364 1044228.125 260.227631 5203.147461 END IONS BEGIN IONS TITLE=CCMSLIB00016355188 PEPMASS=318.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_heptanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO6/c1-2-3-4-5-6-10-16-12(15(20)21)9-11-22-14(19)8-7-13(17)18/h12,16H,2-11H2,1H3,(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=OESQVJLPRXNTIS-LBPRGKRZSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355188 SCANS=12161 54.25222 2770.329834 56.050468 10424.395508 57.07077 42711.695312 63.186192 2891.208496 70.062134 4315.507812 70.06588 73966.03125 71.086067 5924.289551 74.024292 13681.349609 74.060783 61556.839844 75.044579 4749.050293 79.546318 4373.100586 79.576988 12502.500977 79.58139 3812.614746 84.04496 10141.592773 85.029053 4565.012695 88.039833 40823.03125 88.076317 5411.523438 92.553093 14489.334961 98.944191 3710.560303 101.02372 67715.96875 102.048317 7143.958008 102.055321 240923.171875 102.060509 3674.724854 102.062462 4922.254883 103.039108 12964.975586 103.054733 6568.368652 103.591347 3557.07959 105.070198 818118.0625 114.786659 3310.585449 116.14344 6438.19873 120.065804 19350.097656 122.096817 16548.037109 128.143173 33437.285156 130.913422 3502.471436 142.158997 47914.433594 154.132965 10038.020508 154.158875 1237359.625 157.050201 3085.313965 160.075806 4470.103516 172.133453 57096.074219 172.169357 500448.46875 182.153961 8843.162109 184.061432 4844.019043 191.151947 3531.356689 200.114929 5645.879883 200.126053 14672.09668 200.164291 2069054.125 203.054688 25888.892578 211.19957 8047.575195 212.202637 6535.390137 212.237228 12480.388672 214.251816 25157.306641 218.130844 5331.099121 218.174744 681312.375 220.20575 129472.546875 221.931671 3779.622559 226.252319 67827.078125 237.422028 4367.126953 272.185516 16654.701172 300.180054 5612.330078 300.28125 11837.806641 318.190948 2198260.5 318.233643 29714.910156 318.273865 13282.34082 318.315125 5817898.0 318.375183 33576.195312 318.392731 38131.578125 318.459656 7533.459961 END IONS BEGIN IONS TITLE=CCMSLIB00016355189 PEPMASS=318.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_heptanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO6/c1-2-3-4-5-6-10-16-12(15(20)21)9-11-22-14(19)8-7-13(17)18/h12,16H,2-11H2,1H3,(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=OESQVJLPRXNTIS-LBPRGKRZSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:883 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355189 SCANS=12162 50.040401 8596.258789 50.32885 7077.95752 55.97908 8049.355469 56.050339 37379.773438 57.07077 84639.835938 61.178101 7223.71582 70.062172 10226.057617 70.065918 202721.921875 73.028877 15831.466797 74.024338 40710.929688 74.06076 182529.890625 75.044708 11612.397461 79.546173 14972.77832 79.577339 17074.056641 82.773453 8993.427734 84.044853 41571.347656 85.028877 8747.197266 88.039902 114427.945312 88.076317 11576.495117 92.547752 12850.537109 92.554001 42241.054688 101.023819 198447.96875 102.048477 19681.316406 102.055359 620713.4375 102.060463 11927.705078 103.039307 35932.953125 103.055023 8718.957031 105.070236 875324.375 116.1437 16220.97168 120.065643 44748.070312 122.30706 9560.616211 123.726311 9059.369141 128.143539 67437.90625 142.158554 58557.84375 154.158951 3133315.75 157.047897 12182.410156 172.133484 150598.109375 172.146545 14036.80957 172.169464 1309528.625 182.153595 28193.751953 188.229584 9857.236328 200.12619 35624.5625 200.164398 5215006.0 200.203156 36191.417969 203.055359 57448.855469 211.267746 8733.279297 212.237152 15702.217773 214.252869 27180.523438 218.174911 1747791.875 220.081726 12260.59082 220.205795 130620.546875 226.252014 62675.601562 246.731262 9424.228516 272.184998 41063.585938 300.179352 13319.992188 318.092255 11253.805664 318.11499 29806.851562 318.190948 5713366.0 318.232239 41107.1875 318.315155 6561376.0 318.37558 25914.148438 318.392822 40149.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016355190 PEPMASS=318.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_heptanal (known isomers: 0; isobaric peaks in run: 7) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H27NO6/c1-2-3-4-5-6-10-16-12(15(20)21)9-11-22-14(19)8-7-13(17)18/h12,16H,2-11H2,1H3,(H,17,18)(H,20,21)/t12-/m0/s1 INCHIAUX=OESQVJLPRXNTIS-LBPRGKRZSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355190 SCANS=12163 51.023918 7055.500977 56.0504 15093.779297 57.070862 80642.921875 62.462681 6580.101562 70.065987 44466.960938 71.085968 17248.181641 74.024338 10737.140625 74.060623 36462.226562 77.03923 15841.711914 79.054703 32356.8125 79.577003 59991.28125 84.044807 8662.30957 85.101982 13161.486328 88.039703 15077.536133 92.550972 53829.554688 95.049583 11196.316406 101.023712 50809.234375 102.055283 153245.71875 103.054466 23131.240234 104.690422 8203.227539 105.055267 29764.070312 105.07019 4766801.0 105.075691 78473.023438 105.084953 33559.46875 107.405487 8033.169922 116.143356 15181.600586 119.085533 12422.12207 120.065392 10779.318359 122.096657 56420.652344 128.143173 70552.75 142.159012 263073.4375 154.158798 729827.3125 172.133133 41901.597656 172.158875 5744.048828 172.169266 305262.03125 182.154846 12487.43457 198.224121 8872.927734 200.148911 22469.277344 200.164276 1232489.875 203.055573 17900.236328 212.237305 64065.019531 214.252121 142049.0625 218.174255 384698.5 220.187286 10498.8125 220.205704 637152.1875 226.252502 386800.59375 240.269028 9651.001953 263.534912 9471.396484 272.183289 16788.265625 300.21814 29338.078125 315.57431 21372.683594 318.153687 16045.033203 318.192291 1334961.625 318.238678 256478.0625 318.255737 371072.5625 318.28302 495066.28125 318.315063 31604932.0 318.394135 157107.109375 318.416016 45823.855469 318.462158 31815.345703 321.091156 19183.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016355191 PEPMASS=220.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C15H25N/c1-2-3-4-5-9-13-16-14-12-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3 INCHIAUX=ZEFGKRMWGUVWRW-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355191 SCANS=12164 51.023781 51943.503906 55.050709 146637.5 57.070759 258139.5 60.454861 45411.878906 73.526123 58029.902344 77.039352 67842.671875 79.039917 57300.976562 79.050728 55174.207031 79.054939 201468.109375 92.552521 154169.765625 95.049713 106289.65625 103.054893 195718.40625 105.051453 92426.09375 105.070213 33848544.0 105.085022 226401.0 109.0756 59377.058594 109.965103 56024.566406 116.14357 83458.296875 120.887077 56776.542969 122.096443 303353.78125 128.143387 1709928.875 146.096405 99422.289062 165.289917 56176.546875 170.19046 77409.390625 186.335312 60538.871094 220.136169 84691.617188 220.160431 424207.21875 220.205719 70410880.0 220.250641 451855.15625 236.839188 70299.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016355192 PEPMASS=220.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C15H25N/c1-2-3-4-5-9-13-16-14-12-15-10-7-6-8-11-15/h6-8,10-11,16H,2-5,9,12-14H2,1H3 INCHIAUX=ZEFGKRMWGUVWRW-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355192 SCANS=12165 54.08691 184321.140625 55.050529 838945.3125 57.070831 1032534.875 59.402802 209845.703125 67.70459 203989.453125 77.03965 487123.59375 79.054817 1201518.875 92.548531 336891.59375 92.553947 519634.84375 95.049507 278973.9375 103.054489 1276363.5 105.055573 1401640.625 105.070213 204622800.0 105.09317 454375.3125 116.143692 729037.1875 122.09642 1722391.0 128.133514 400488.875 128.143372 10122431.0 146.096939 355082.21875 149.422043 230157.40625 180.132431 230442.1875 220.161072 2465855.25 220.205719 374910720.0 220.25087 2286106.25 220.30069 415126.28125 221.802933 301491.0 225.54422 271489.40625 240.711945 243045.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016355193 PEPMASS=275.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C17H26N2O/c1-2-3-4-5-6-10-18-11-9-14-13-19-17-8-7-15(20)12-16(14)17/h7-8,12-13,18-20H,2-6,9-11H2,1H3 INCHIAUX=IYBMJPXPXYAITP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355193 SCANS=12166 52.3694 20865.910156 57.06805 19564.322266 57.070789 49922.265625 68.817017 23173.197266 92.548843 56820.59375 92.554832 47448.738281 105.069901 33733.585938 115.054298 130884.742188 116.143318 63946.566406 117.057549 42058.339844 128.123703 96602.046875 128.143387 12653496.0 128.168762 38372.886719 132.08078 363908.375 133.0513 30216.994141 133.064194 53015.953125 134.059891 518027.0625 142.064972 76629.867188 142.158783 61466.578125 144.080338 37612.609375 148.075546 4064896.5 160.024323 62151.964844 160.039917 106664.609375 160.047897 330199.1875 160.054077 226871.96875 160.075531 45844444.0 160.09758 259955.046875 160.103302 305917.375 160.110718 103212.921875 185.544037 31628.902344 230.186691 29988.669922 230.717636 29443.333984 245.617477 29024.103516 258.17627 133134.078125 275.211456 7133555.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355194 PEPMASS=275.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C17H26N2O/c1-2-3-4-5-6-10-18-11-9-14-13-19-17-8-7-15(20)12-16(14)17/h7-8,12-13,18-20H,2-6,9-11H2,1H3 INCHIAUX=IYBMJPXPXYAITP-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355194 SCANS=12167 56.654919 8294.704102 57.07074 19347.832031 67.042358 7527.456055 68.80191 10634.515625 70.066689 8612.538086 89.441887 9486.889648 92.552109 55920.9375 93.46479 8201.349609 100.17923 9127.503906 105.070953 12703.585938 115.054413 83510.265625 116.143951 26520.236328 117.057747 32908.300781 117.069656 10569.949219 119.964951 11316.202148 128.117996 16463.605469 128.123734 57477.375 128.127686 46264.121094 128.143448 7984610.0 128.159256 45170.226562 128.1633 55839.375 128.168808 20613.669922 130.064133 14743.40625 131.048279 14009.891602 132.080704 271110.40625 133.05188 15000.152344 133.064697 32246.09375 134.052002 8477.279297 134.059921 377923.8125 134.070282 15018.155273 142.065414 38261.214844 142.158859 25246.546875 143.073135 22123.527344 144.080307 18051.394531 148.066681 56202.355469 148.075562 2714923.0 159.067673 35290.761719 159.099609 16415.576172 160.010315 13639.777344 160.023849 35439.644531 160.032288 49405.109375 160.039886 73547.320312 160.047989 197704.34375 160.054245 178413.390625 160.065308 516795.40625 160.075577 29348598.0 160.097702 130509.476562 160.103607 177517.265625 160.111237 66062.328125 160.135086 24929.648438 161.05957 14864.969727 249.727234 9921.991211 258.178375 30710.669922 275.148926 29545.085938 275.18927 101503.796875 275.211487 4311362.0 275.273682 29365.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016355195 PEPMASS=224.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C9H21NO3S/c1-2-3-4-5-6-7-10-8-9-14(11,12)13/h10H,2-9H2,1H3,(H,11,12,13) INCHIAUX=QCSANVXUCGXGKS-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355195 SCANS=12168 56.051922 8610.380859 57.068062 3877.638428 57.070721 32822.894531 58.063068 4702.033691 58.06599 118127.992188 59.87619 2792.028076 66.204193 2323.813721 66.556488 2217.687012 82.049461 2418.862549 82.053757 5180.258789 83.061043 7705.099121 87.067879 2524.299316 91.05455 6033.256348 92.552193 10774.487305 95.056061 1504.768555 95.060799 104815.5625 95.066933 5424.019531 97.028198 2468.731445 108.011597 32734.105469 124.075577 4776.707031 126.021988 266355.53125 126.035439 3553.375488 126.102127 5616.88916 128.1436 8130.919922 130.149979 4836.180176 130.158997 46457.859375 137.042084 6711.634277 137.059418 11271.042969 137.078461 3559.104248 142.135803 8766.419922 142.158936 1465100.25 142.182068 9381.327148 147.063507 3575.965088 166.086533 5924.185547 166.503876 2474.870117 167.089294 13332.177734 174.091309 2514.542969 175.05867 2491.312012 177.074005 15077.551758 178.068161 3364.440918 179.090073 12967.527344 189.074081 11772.186523 195.083588 2902.986084 206.099274 3577.618652 206.164795 4873.032227 207.085037 16271.761719 222.196228 42807.253906 224.073502 7222.723633 224.131256 700359.4375 224.148758 9696.49707 224.166306 32518.787109 224.175308 28266.042969 224.211823 4114040.75 224.247833 18079.945312 224.257767 29776.416016 224.270813 10373.597656 242.513458 2503.661377 END IONS BEGIN IONS TITLE=CCMSLIB00016355196 PEPMASS=259.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H26N2/c1-2-3-4-5-8-12-18-13-11-15-14-19-17-10-7-6-9-16(15)17/h6-7,9-10,14,18-19H,2-5,8,11-13H2,1H3 INCHIAUX=SLRLWMIUOYBFHF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355196 SCANS=12169 57.070759 426752.28125 64.789497 154071.015625 73.964882 173261.09375 92.553047 255795.9375 105.00779 196783.65625 115.054047 401868.59375 116.143143 550232.75 117.069809 791447.1875 118.065193 2588086.25 128.123627 837749.0 128.143356 139689536.0 128.168976 401291.59375 132.080673 21382784.0 132.088562 348926.4375 142.158539 617264.125 143.072647 1152328.5 144.050323 510138.28125 144.057007 2130024.75 144.0616 1439928.125 144.080612 296332704.0 144.099274 1980893.0 144.104034 2024049.125 144.110992 834707.125 257.679626 206205.046875 259.2164 53273056.0 274.165619 234294.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016355197 PEPMASS=259.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C17H26N2/c1-2-3-4-5-8-12-18-13-11-15-14-19-17-10-7-6-9-16(15)17/h6-7,9-10,14,18-19H,2-5,8,11-13H2,1H3 INCHIAUX=SLRLWMIUOYBFHF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355197 SCANS=12170 53.89949 2214.383545 54.390202 3143.042969 57.07058 14673.100586 60.534248 2064.067383 61.53384 3028.045654 61.557869 2573.274658 67.629372 2443.05835 70.508667 2779.141113 77.176323 2551.528076 79.788567 2838.403564 87.385307 3144.710693 91.054932 5098.341309 92.548187 8814.453125 92.554733 13381.580078 93.414413 2748.934814 97.101807 3241.660156 102.046928 3403.666748 105.070557 3821.237305 113.586746 3368.928711 115.054443 11789.154297 116.14344 11028.431641 117.057747 6317.010742 117.070137 27444.033203 118.065224 74251.015625 128.123444 19481.939453 128.127548 14167.033203 128.143417 3064769.0 128.159149 17367.941406 128.163086 24459.490234 128.168762 7722.95166 132.080719 500362.53125 132.08844 8176.195801 142.158798 12287.481445 143.073029 22526.697266 144.036514 8532.349609 144.043823 8168.36084 144.050034 15501.198242 144.056992 47722.445312 144.061829 33526.320312 144.080688 6993180.5 144.099442 46270.03125 144.104156 51144.195312 144.111221 19224.341797 144.117523 8001.463867 144.130783 6309.48877 145.064194 5845.191895 155.059799 4659.204102 179.054077 3579.027588 191.784912 3064.819092 242.147446 23173.582031 259.216553 1034606.0 259.237366 22791.597656 271.242615 4464.078613 END IONS BEGIN IONS TITLE=CCMSLIB00016355198 PEPMASS=236.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-2-3-4-5-6-12-16-13-11-14-7-9-15(17)10-8-14/h7-10,16-17H,2-6,11-13H2,1H3 INCHIAUX=WKNBJUVNXMEAQQ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355198 SCANS=12171 51.02401 50018.769531 56.698689 53486.65625 57.070759 193054.953125 59.049541 121886.96875 63.06007 52445.714844 65.039299 77381.328125 75.931061 65090.710938 77.035744 64650.613281 77.039619 281781.3125 91.054642 793385.0 92.033798 67673.976562 92.548767 138147.453125 92.554733 152570.6875 93.070351 2438767.0 95.049454 360827.375 103.054558 1046730.8125 105.070358 155016.828125 116.14357 9951507.0 119.192017 75424.515625 120.426514 71217.835938 121.030457 161718.15625 121.041496 298150.28125 121.046562 1009875.9375 121.050369 563162.5 121.064903 139743392.0 121.079338 993203.0 121.082916 1020468.625 121.088493 388643.15625 121.093147 188131.078125 121.104523 118979.773438 121.707787 71910.25 128.143402 286279.6875 131.583969 67320.492188 134.095688 120997.695312 154.159332 100342.8125 190.142288 697754.5 209.183151 64758.980469 212.928116 64262.625 218.189987 484975.3125 236.149551 946836.0625 236.200562 74411088.0 236.238983 431856.28125 236.249908 444199.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016355199 PEPMASS=236.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-2-3-4-5-6-12-16-13-11-14-7-9-15(17)10-8-14/h7-10,16-17H,2-6,11-13H2,1H3 INCHIAUX=WKNBJUVNXMEAQQ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch2_P2_A4.mzML:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355199 SCANS=12172 55.01881 15456.419922 57.07082 45999.371094 59.049541 29700.277344 59.88409 11630.800781 73.781212 13268.539062 77.03952 64257.519531 78.757233 12904.920898 91.054642 181028.53125 92.54879 54936.5 92.555206 36690.765625 93.064423 21233.685547 93.070374 558937.6875 95.049629 84302.5625 103.054489 277373.21875 105.070183 336489.4375 116.143623 2506583.75 120.081108 38125.816406 120.4189 25997.800781 121.027107 29317.648438 121.030777 18654.640625 121.036362 54513.394531 121.041412 59324.136719 121.046654 245295.078125 121.050797 160285.765625 121.064941 35502272.0 121.079369 238001.125 121.083069 243050.09375 121.088448 103409.796875 121.093193 31068.660156 121.098312 35831.015625 121.104843 25284.052734 121.715874 29466.257812 126.60009 19292.619141 128.143326 59721.277344 134.096191 135538.90625 140.03775 29416.828125 142.158722 15863.351562 152.038025 20915.396484 155.829102 15930.794922 218.168869 29377.384766 218.190079 722170.0625 223.679123 19466.931641 236.097122 19659.326172 236.134247 88203.765625 236.151184 105024.875 236.200638 19741200.0 236.239075 98427.375 236.250412 124069.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016355200 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-4-5-6-7-11-16-14-12(15(18)19)9-8-10-13(14)17/h6-10,16-17H,2-5,11H2,1H3,(H,18,19)/b7-6+ INCHIAUX=OLFSZHSWBPPJBM-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355200 SCANS=12173 55.055401 242735.46875 57.070839 101732.992188 58.761971 47351.792969 66.044388 217870.828125 66.053978 48530.140625 67.055107 58480.082031 69.055763 51321.296875 69.066658 122556.546875 69.06739 77677.039062 69.070602 5716857.5 83.086411 112862.101562 92.547852 117981.359375 92.554161 210810.984375 108.044594 76459.679688 110.060272 97538.648438 111.117058 541051.75 119.035843 171206.59375 122.060226 118988.585938 125.112923 53996.371094 133.099945 61279.960938 135.044174 209721.4375 136.039459 15573121.0 136.061615 70370744.0 136.079102 259998.171875 136.083542 445668.96875 136.095505 76027.460938 137.045609 161373.375 137.083328 708723.6875 138.091019 385504.65625 145.064758 71749.375 148.039658 104310.148438 154.049637 7528305.5 162.054825 78470.671875 162.078339 86732.1875 166.049973 166562.15625 178.08609 621168.6875 218.189804 465620.6875 220.14624 64377.226562 228.138275 87939.539062 232.168976 219164.53125 246.150696 411263.46875 246.186249 1844238.75 249.171753 858813.25 250.348938 57838.972656 264.181183 87220472.0 264.227692 524354.3125 264.238892 528215.5625 264.257111 237841.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016355201 PEPMASS=264.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C15H21NO3/c1-2-3-4-5-6-7-11-16-14-12(15(18)19)9-8-10-13(14)17/h6-10,16-17H,2-5,11H2,1H3,(H,18,19)/b7-6+ INCHIAUX=OLFSZHSWBPPJBM-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355201 SCANS=12174 51.60891 13952.616211 55.030079 18138.123047 55.055389 28166.009766 56.928761 14008.84375 59.281799 13703.548828 59.570259 15814.986328 66.044411 40749.800781 67.890213 15204.322266 69.07058 549094.5625 69.527786 15246.686523 79.054939 31815.904297 83.086151 17603.261719 92.55056 88008.351562 92.794838 18165.351562 93.084373 15405.519531 100.112503 70699.773438 107.049477 85260.984375 107.056427 19996.326172 109.101402 41403.644531 111.11692 40173.480469 119.035767 75303.992188 121.050949 171546.71875 130.15918 149377.265625 135.043991 413544.75 135.054306 27308.476562 136.016647 21894.908203 136.021179 29355.496094 136.039505 916220.0 136.061615 28938582.0 136.078796 177107.40625 136.08342 220163.984375 136.089203 73922.523438 136.095657 37235.4375 136.101532 25108.667969 137.04567 94837.640625 137.05954 24139.205078 138.076904 48496.070312 147.066467 64604.992188 154.049637 288288.59375 159.559967 19379.029297 186.038055 18405.941406 203.128738 53088.050781 217.143799 113209.882812 218.189651 388802.125 219.034348 20517.333984 220.155121 28953.380859 232.167999 40314.628906 235.154938 668412.5625 236.184692 21215.603516 246.148453 36482.257812 246.170517 74182.046875 247.15451 88685.226562 254.476608 16471.871094 264.181122 17832664.0 264.227356 97627.601562 264.239441 102417.625 264.255127 43752.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016355202 PEPMASS=246.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C13H19N5/c1-2-3-4-5-6-7-8-14-12-11-13(16-9-15-11)18-10-17-12/h6-7,9-10H,2-5,8H2,1H3,(H2,14,15,16,17,18)/b7-6+ INCHIAUX=RCXNFPTURLXQCQ-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355202 SCANS=12175 53.44706 1797.117554 58.858261 2031.175415 61.54147 4884.324219 61.544399 2042.928101 67.613701 2752.24292 69.070587 18502.380859 70.065567 3093.818359 74.858459 2232.541504 86.060402 3299.402344 87.044357 7853.083008 92.552803 2764.718018 98.054367 3841.402344 98.060364 54831.410156 116.070717 101478.859375 117.456947 2771.452393 122.060257 4419.147949 128.14296 3675.753662 136.061646 52023.71875 136.072754 2740.363281 136.075668 1906.343628 148.061569 83739.890625 148.073578 2497.241211 162.054886 5462.260254 196.169189 12663.308594 206.560669 2420.590576 214.160141 4615.443359 214.179764 79263.773438 216.137283 5043.714355 228.137253 3321.735107 231.160858 13598.817383 243.03009 2414.320557 244.308823 3302.82373 246.11763 15721.083984 246.170395 2694893.25 246.204376 213798.15625 246.224731 9233.517578 246.238861 8976.852539 END IONS BEGIN IONS TITLE=CCMSLIB00016355203 PEPMASS=246.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C13H19N5/c1-2-3-4-5-6-7-8-14-12-11-13(16-9-15-11)18-10-17-12/h6-7,9-10H,2-5,8H2,1H3,(H2,14,15,16,17,18)/b7-6+ INCHIAUX=RCXNFPTURLXQCQ-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355203 SCANS=12176 55.055271 25763.0625 55.3036 10071.790039 61.541771 59542.722656 61.545261 33078.972656 69.070663 141370.234375 85.070473 9869.131836 87.044449 23669.111328 92.552856 12792.472656 98.060364 133689.78125 109.101059 13341.667969 111.116821 13699.668945 116.070702 299914.9375 116.107117 20316.039062 121.051064 12670.646484 122.06015 24216.642578 123.116631 15947.151367 123.787117 11957.703125 124.075653 28169.359375 125.364388 11008.914062 128.142334 18463.701172 134.476227 12092.740234 136.061661 896056.0 136.075073 55788.953125 137.096252 12771.359375 148.061646 766953.5625 148.074844 45527.65625 150.09108 47113.929688 160.0755 13797.546875 162.054489 21436.767578 173.082962 25019.535156 175.085281 17467.667969 177.929184 12315.114258 188.091324 22971.308594 188.106918 238391.90625 192.887665 12679.492188 196.169647 20769.074219 214.179764 174061.953125 216.138031 627616.5 228.139847 19571.216797 230.15448 19335.445312 231.137543 26004.115234 231.161331 1373780.875 246.07373 25632.5625 246.088196 30770.976562 246.103302 54577.140625 246.117767 186320.109375 246.129425 114318.867188 246.171463 14588883.0 246.185669 7900227.5 246.238953 214287.796875 246.253098 23264.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016355204 PEPMASS=220.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1ccc(O)cc1 INCHI=InChI=1S/C14H21NO/c1-2-3-4-5-6-7-12-15-13-8-10-14(16)11-9-13/h6-11,15-16H,2-5,12H2,1H3/b7-6+ INCHIAUX=SMIOBGADVHZJPU-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355204 SCANS=12177 50.86198 51010.464844 55.041439 175163.0625 55.043709 45080.171875 55.054779 47136.058594 55.590179 48696.519531 57.699871 42711.953125 69.07058 331488.28125 70.132408 53174.320312 77.039261 87872.390625 92.54895 174520.4375 92.555237 121653.59375 94.065491 500108.71875 95.085487 57734.480469 107.049454 217534.234375 110.060249 349906.28125 119.085747 114293.117188 121.064796 76190.390625 121.410637 47984.730469 122.04155 393072.6875 122.045883 194615.84375 122.06012 56794828.0 122.078323 385252.0 127.090973 57434.902344 133.064682 2281135.5 133.101181 113835.820312 135.080597 72470.078125 136.075241 283821.90625 147.06839 86705.320312 147.080246 1914766.5 148.075439 170309.1875 149.079086 299778.8125 149.86116 49237.761719 150.08197 50233.773438 150.092194 56508.433594 159.116669 124954.765625 161.0961 159720.078125 161.132568 94669.476562 169.303345 55646.789062 175.147995 225194.265625 185.131882 246406.6875 203.142731 1435947.375 204.671555 60329.648438 217.505417 58955.347656 218.597488 59464.191406 220.112335 185702.234375 220.124603 602737.25 220.133545 453864.34375 220.169281 85022616.0 220.204544 438074.40625 220.213837 625201.375 220.22644 225440.3125 220.239166 98301.789062 220.251358 73970.757812 221.757446 58353.828125 230.03421 59365.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016355205 PEPMASS=476.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C24H33N3O5S/c1-4-5-6-7-8-9-14-25-17(15-10-12-16(28)13-11-15)20(29)26-18-21(30)27-19(23(31)32)24(2,3)33-22(18)27/h8-13,17-19,22,25,28H,4-7,14H2,1-3H3,(H,26,29)(H,31,32)/b9-8+/t17?,18-,19+,22-/m1/s1 INCHIAUX=MINBOKYDTNCBJU-OKELDYAZSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355205 SCANS=12178 50.784241 2155.02832 51.81147 2189.622803 52.911011 2616.129395 52.913231 6801.585938 55.055069 5891.039551 67.055038 2765.935303 69.070572 130081.023438 69.073486 1880.880859 70.065903 29412.371094 80.083679 2652.877197 82.056587 2768.333496 82.065819 3817.586182 83.085632 3061.024414 86.006577 6025.418457 92.550453 7622.069824 92.602669 2569.475098 96.044823 3808.142334 97.371933 3117.552246 98.752029 2648.650391 101.042252 9063.290039 106.065102 6537.744629 107.049538 6170.328125 111.109291 3578.164551 111.117043 91252.148438 111.123093 2205.433838 114.000961 611078.25 114.03727 12628.538086 114.055496 5519.681152 116.070847 4014.479004 119.05246 8933.092773 122.060081 27044.458984 123.609894 3006.36377 125.11969 4894.414551 126.127708 10332.483398 128.070129 3358.355225 128.133499 6747.106445 128.143311 261734.8125 128.153061 6496.840332 134.036118 3782.658203 134.059921 55335.789062 137.005478 28777.478516 137.070786 13416.025391 139.020798 8737.15918 146.061493 3143.058105 148.076416 3206.382568 150.094589 65463.789062 151.097961 8077.858887 153.037048 2824.361816 158.061478 3141.845215 160.042465 88261.59375 160.055984 3766.006104 162.054764 20788.183594 163.020905 6348.138184 165.036484 3689.26001 165.065582 57216.570312 166.032852 4119.513672 167.081497 10017.601562 174.05481 13062.548828 178.031998 8931.402344 179.828751 3421.325928 180.047546 65497.632812 182.144409 3045.916992 183.075836 7211.822754 185.091339 4587.914062 187.052872 4574.618164 189.350067 2958.317383 190.035065 4456.686035 190.049469 25381.658203 191.015778 4581.10791 192.04776 5350.549805 193.060455 31749.728516 194.027542 4865.694336 206.026718 14164.65918 208.042343 206008.203125 209.037659 3787.111816 211.053162 6717.099609 211.070862 79635.609375 214.158707 16665.253906 215.048431 9842.411133 216.101654 10571.15918 216.174057 8182.798828 222.045303 5329.106445 227.048187 3486.89624 232.169357 81424.320312 232.193893 3766.621826 232.203995 6870.261719 234.021637 37927.25 242.153351 12418.074219 252.02977 3415.401367 254.155045 4628.605469 255.042679 5630.743164 265.151581 4490.127441 275.085236 22362.460938 277.099182 12551.958008 282.147369 15345.392578 303.079193 8833.388672 305.094543 21592.478516 321.088654 30024.728516 339.166962 4659.112305 345.297913 5305.80957 346.301727 7321.524414 349.084351 108866.351562 458.210358 16312.407227 476.150665 6731.080078 476.219208 135650.296875 476.442291 17446.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016355206 PEPMASS=476.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C24H33N3O5S/c1-4-5-6-7-8-9-14-25-17(15-10-12-16(28)13-11-15)20(29)26-18-21(30)27-19(23(31)32)24(2,3)33-22(18)27/h8-13,17-19,22,25,28H,4-7,14H2,1-3H3,(H,26,29)(H,31,32)/b9-8+/t17?,18-,19+,22-/m1/s1 INCHIAUX=MINBOKYDTNCBJU-OKELDYAZSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355206 SCANS=12179 50.159538 2394.425537 51.25872 2421.095947 52.913109 4580.42041 55.054981 6103.866699 57.468761 2236.494385 57.524712 2876.491455 67.054947 7147.508789 69.070587 115908.453125 69.073532 1738.782837 70.029556 2514.422852 70.065872 20069.193359 71.126778 2458.250732 75.902138 2567.010254 82.065689 6382.263184 86.006462 6600.226562 92.551483 4341.516113 101.042267 17469.367188 107.048561 3399.269287 109.07621 10396.310547 111.117043 84609.835938 111.122917 2450.097168 112.050507 3388.512939 113.853058 3220.710205 114.000999 572254.625 114.037262 11659.420898 114.054939 3530.679443 116.070747 7270.985352 117.889664 3407.016846 119.052727 20091.222656 122.060127 27116.914062 124.086197 4480.291016 125.120003 3134.793213 126.127762 12791.900391 128.070923 4775.532227 128.133453 6920.939941 128.143356 235219.96875 133.065704 3084.346191 134.035843 3686.911133 134.059967 52525.5625 135.043945 3541.639893 137.005386 22535.246094 137.070862 12932.063477 138.141068 3277.128174 139.021194 8216.602539 139.086792 3406.104004 142.049271 5034.563965 144.175522 3124.120605 146.059555 3400.410645 148.078094 4987.583008 150.084656 4352.923828 150.094559 234498.25 151.098465 21507.423828 155.08522 3826.56665 160.042465 80364.445312 160.07814 5068.312988 162.054688 20755.517578 162.094955 4230.24707 163.021133 5965.658203 165.036713 4122.705078 165.065659 48645.136719 167.081604 7038.23584 174.055496 9944.890625 178.031754 15576.519531 180.047333 69771.40625 180.129669 5737.021973 181.125534 8406.0 182.109711 9371.481445 182.129791 3578.802979 182.144836 12510.744141 183.075378 5947.134277 185.091965 4452.743164 185.137711 3781.693848 190.049789 28496.064453 192.048187 6004.469727 193.060135 23831.447266 194.027634 3934.217773 206.026764 13167.402344 207.139313 5032.548828 208.042313 187887.515625 209.038284 4005.584717 209.120132 3876.612793 210.022964 3910.706787 211.052383 6780.539062 211.07103 74714.515625 214.158936 19380.835938 215.048477 3454.94751 216.1017 12584.295898 218.152786 8202.170898 222.045929 5197.992676 226.158524 3272.384521 227.049057 7718.812012 232.169235 83129.007812 232.205658 7076.996094 234.021255 36802.566406 242.15329 10850.467773 254.152008 4184.364746 255.042542 11288.264648 265.152679 6965.530762 269.142822 6002.271973 275.085022 13264.306641 277.101013 7093.339844 282.147736 18602.640625 300.189758 6912.824707 303.079987 9735.025391 305.095215 19847.523438 310.174866 7151.083008 321.090942 35573.148438 325.186615 3920.616943 327.16452 9413.663086 327.200378 10226.748047 331.072784 5692.984863 339.170654 4137.191895 345.29776 9872.15332 346.30072 13639.821289 349.084534 100730.304688 349.119415 2662.095459 413.187653 3407.354004 444.406342 4094.85791 458.20929 12984.671875 476.21991 102642.96875 476.44278 23289.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016355207 PEPMASS=460.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_trans-2-octenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H33N3O4S/c1-4-5-6-7-8-12-15-25-17(16-13-10-9-11-14-16)20(28)26-18-21(29)27-19(23(30)31)24(2,3)32-22(18)27/h8-14,17-19,22,25H,4-7,15H2,1-3H3,(H,26,28)(H,30,31)/b12-8+/t17-,18-,19+,22-/m1/s1 INCHIAUX=WCDVJWHLCOFIEE-BBLBAWBCSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355207 SCANS=12180 51.133919 4938.669922 51.13612 13369.799805 55.055099 7959.670898 58.091179 2611.034424 59.414982 2465.470459 59.919029 2369.513672 64.196053 2366.617676 69.066788 4670.669922 69.070602 95299.421875 69.074509 3633.942383 70.065697 12076.210938 78.508751 2451.282715 79.054733 5160.20166 81.192711 2566.791748 83.086281 2796.397949 87.519402 2736.390625 87.807571 2555.20166 90.936684 2590.697266 91.054764 5832.900391 92.552368 4769.033691 96.044647 4397.475586 104.894417 2680.165039 106.065376 586676.4375 111.116913 10031.324219 114.000938 48595.003906 114.037529 16745.339844 116.070641 4335.570312 118.065483 13439.521484 122.060127 6107.956055 128.070206 3755.609619 128.143509 23686.167969 131.085861 3158.076172 134.059875 3265.175293 136.075836 3091.736816 137.070679 4878.004395 141.456192 3180.748291 142.031891 2892.579346 142.049881 3350.065918 146.060059 11106.483398 160.02861 7055.562988 160.031662 4393.456055 160.042404 247913.078125 164.052521 52330.050781 164.155701 3186.101562 165.06601 17109.001953 174.042099 4064.368164 174.054749 253766.59375 185.136368 3559.239014 187.053192 7494.002441 188.061478 5929.348145 189.067871 4712.053223 190.032181 3413.716797 191.081039 17890.140625 192.021957 4011.539062 192.047501 261517.578125 193.060318 10381.075195 200.107681 3578.804688 211.071274 38938.480469 215.048492 4937.418457 216.174347 337596.125 218.027115 14658.249023 218.153229 3286.399902 231.075668 4444.277344 259.090088 12053.998047 261.105865 3389.459473 287.083588 3611.52417 288.233307 5786.198242 289.100525 8399.556641 305.094849 16381.743164 330.277527 7064.960938 333.08844 23451.787109 350.115906 140117.671875 350.158691 6629.642578 435.28067 3193.817871 442.40271 3228.850098 460.225586 259592.9375 460.29361 4412.372559 460.328064 5478.835449 460.35437 5427.785645 460.408691 37169.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016355208 PEPMASS=460.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_trans-2-octenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H33N3O4S/c1-4-5-6-7-8-12-15-25-17(16-13-10-9-11-14-16)20(28)26-18-21(29)27-19(23(30)31)24(2,3)32-22(18)27/h8-14,17-19,22,25H,4-7,15H2,1-3H3,(H,26,28)(H,30,31)/b12-8+/t17-,18-,19+,22-/m1/s1 INCHIAUX=WCDVJWHLCOFIEE-BBLBAWBCSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355208 SCANS=12181 51.060242 2369.597412 51.136021 8148.906738 51.156731 3709.557617 51.71489 2487.751221 52.170132 2388.522461 55.055 6493.148926 55.439331 2412.714111 60.7267 2249.468262 63.218491 2334.007812 69.070557 83963.28125 70.065689 9428.366211 75.137016 2462.24707 79.054657 4187.324707 79.867554 2968.721924 82.64257 2635.218018 83.086067 4087.834473 83.56736 2368.651123 87.895264 2522.492432 91.05497 5017.279785 92.553497 3220.346924 98.537781 3010.845459 106.065353 445190.8125 106.080299 3286.638916 111.117203 8719.949219 114.000969 36440.878906 114.037369 13221.796875 115.717117 2663.500244 117.070236 2836.693359 118.06501 10582.574219 121.010437 6139.743652 122.060127 10668.800781 122.071121 8102.206055 124.086884 21023.615234 128.143585 14192.341797 136.061951 3630.436768 136.075485 7609.20752 146.059769 17598.130859 148.039078 5528.770508 148.077179 3315.145752 160.028366 4064.430176 160.042343 190400.578125 164.052399 44753.59375 165.066116 15980.831055 166.049072 16976.152344 174.054672 182797.21875 189.066833 5160.821777 191.08165 12317.366211 192.047379 180072.96875 193.060684 10876.767578 201.214569 2694.689697 204.13884 3813.287354 211.071106 26130.519531 216.174347 240684.84375 218.025848 10337.705078 218.153625 8821.120117 234.186096 3658.6521 235.188553 6476.88623 259.089417 10071.635742 264.182678 5985.379883 266.175873 6714.942871 269.142639 49259.3125 271.159027 8273.331055 276.232178 7770.247559 287.085175 3960.874268 288.231842 5606.464844 289.099518 5654.617676 296.183655 24993.894531 296.213409 3041.847656 305.094482 10797.944336 323.535156 3726.475342 330.279022 23494.927734 333.089172 17680.183594 350.115814 111865.90625 442.401917 4417.785156 452.308716 3037.887695 460.225708 154106.75 460.274689 2295.101074 460.350555 8077.100098 460.411682 69549.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355209 PEPMASS=460.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_trans-2-octenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C24H33N3O4S/c1-4-5-6-7-8-12-15-25-17(16-13-10-9-11-14-16)20(28)26-18-21(29)27-19(23(30)31)24(2,3)32-22(18)27/h8-14,17-19,22,25H,4-7,15H2,1-3H3,(H,26,28)(H,30,31)/b12-8+/t17-,18-,19+,22-/m1/s1 INCHIAUX=WCDVJWHLCOFIEE-BBLBAWBCSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355209 SCANS=12182 51.136101 57380.503906 55.055031 42792.015625 67.054733 12385.53418 67.804703 6948.754883 69.070602 541636.9375 69.073799 6674.901855 69.074547 13197.269531 70.06591 53241.3125 74.006554 10932.172852 75.026482 7164.862793 79.054771 27154.046875 81.038841 6485.058105 83.085747 9176.462891 83.724876 6811.288574 91.05455 42569.089844 92.551682 42602.296875 95.085632 9310.71875 97.488426 6941.859863 106.050346 23657.695312 106.065392 3032352.75 111.116951 51449.6875 113.107712 10321.15332 114.000961 248722.890625 114.037437 86911.484375 114.055206 10441.905273 115.053909 8185.90918 115.490753 7185.04834 116.070557 12260.989258 117.070381 10348.271484 118.065163 76622.757812 118.495331 7374.737793 119.049278 15151.637695 121.010643 20413.017578 122.060318 20465.175781 128.143448 98428.335938 131.0858 15133.232422 132.080612 20885.494141 134.060333 8787.356445 136.075531 11865.327148 137.070572 20118.300781 139.086639 8367.238281 141.047775 11236.729492 143.08847 11568.458008 146.059952 69361.117188 147.025909 27159.767578 158.060196 8308.81543 160.032639 28173.763672 160.042435 1294429.5 162.037064 18294.082031 164.052536 302630.1875 165.065796 85530.84375 167.080338 8610.926758 174.054733 1292606.25 178.032013 8441.887695 183.076187 13311.806641 185.135849 26144.958984 187.053238 31852.851562 188.061813 27710.464844 189.068497 25761.554688 190.032181 15946.640625 191.081161 82264.085938 192.04747 1337572.5 193.060638 70298.335938 200.107544 12793.518555 200.688217 7225.000977 206.0504 8152.590332 211.071106 182296.6875 215.047424 19276.03125 216.174362 1774834.0 218.026474 78863.234375 218.155594 7539.356934 222.1604 21686.613281 223.162735 21180.337891 231.076553 10013.351562 236.037292 20294.275391 249.073471 7321.900391 253.097427 10941.892578 254.100708 15134.493164 259.089935 63738.074219 261.105103 23405.089844 270.15155 23688.806641 277.09967 12839.417969 287.08493 23220.816406 289.099487 41467.136719 305.095001 102039.726562 315.077881 10710.271484 325.235657 16889.623047 330.278687 14816.12207 333.089569 119722.9375 336.174713 13260.02832 350.116272 734089.5 460.225861 1108431.0 460.299622 104697.976562 460.360718 19888.912109 460.40329 36996.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016355210 PEPMASS=234.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1ccc(OC)cc1 INCHI=InChI=1S/C15H23NO/c1-3-4-5-6-7-8-13-16-14-9-11-15(17-2)12-10-14/h7-12,16H,3-6,13H2,1-2H3/b8-7+ INCHIAUX=GTKKKWVZSBBUAQ-BQYQJAHWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355210 SCANS=12183 53.150101 17212.019531 58.545132 85816.054688 69.070518 49670.0 77.071419 18822.455078 91.054527 26566.726562 92.548279 49746.253906 92.55381 51110.398438 107.049232 45776.558594 108.0811 68242.09375 109.064972 286679.21875 119.086433 25487.824219 120.018646 22085.488281 122.060364 90498.289062 123.068176 32263.642578 124.075409 114475.148438 131.048752 30545.994141 133.064835 376443.84375 134.059921 370165.0 136.075531 7177332.0 147.080292 263649.71875 148.07547 2499735.25 150.091644 52372.207031 161.095459 39560.847656 162.091553 74394.921875 163.094864 24253.863281 175.147751 54341.199219 185.132065 51559.625 203.142075 132104.78125 206.153564 144428.6875 219.161499 1784784.875 234.107651 56985.304688 234.13562 216551.484375 234.14653 226451.734375 234.184814 40458292.0 234.23378 273306.46875 234.247818 102883.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016355211 PEPMASS=474.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H28N5O8P/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(31-17)9-30-32(27,28)29/h6-7,10-11,13-14,17,24-25H,2-5,8-9H2,1H3,(H2,27,28,29)(H2,19,21,22,26)/b7-6+/t11-,13-,14-,17-/m1/s1 INCHIAUX=RLFIJFDTJUKYCS-ZIIUIBQVSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355211 SCANS=12184 52.685768 24519.421875 52.714088 4006.004395 54.67815 2968.281006 65.540512 5627.678223 92.549072 6969.755859 92.554047 7151.305664 97.02861 15839.179688 105.133278 2752.282715 107.236977 3280.397461 109.101227 4183.357422 112.050453 4717.772461 122.060043 6733.094727 136.06163 373453.53125 136.071594 5133.023926 148.06134 16451.025391 174.038055 10462.512695 185.404144 3437.021973 218.139633 839716.75 232.169006 12441.762695 244.154846 20515.699219 246.184921 6539.03418 262.107849 17989.802734 262.165771 2576533.0 262.210327 11408.033203 262.22403 17829.314453 269.146576 3789.487549 290.084686 10135.314453 321.032532 3983.922363 344.294067 90574.164062 348.068054 23731.927734 394.208923 7206.584961 430.147888 50990.5625 438.714233 4012.319336 442.405121 17476.177734 474.174072 461186.4375 474.31958 4258.580566 474.429413 89578.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016355212 PEPMASS=474.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C18H28N5O8P/c1-2-3-4-5-6-7-8-19-18-21-15-12(16(26)22-18)20-10-23(15)17-14(25)13(24)11(31-17)9-30-32(27,28)29/h6-7,10-11,13-14,17,24-25H,2-5,8-9H2,1H3,(H2,27,28,29)(H2,19,21,22,26)/b7-6+/t11-,13-,14-,17-/m1/s1 INCHIAUX=RLFIJFDTJUKYCS-ZIIUIBQVSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:1878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355212 SCANS=12185 69.070549 15695.357422 69.386009 2422.939697 87.264961 2568.881592 92.55304 5647.76709 97.028687 11560.766602 103.950157 2629.091797 136.061691 4200.131348 152.043991 4949.643066 152.056473 112192.070312 153.04039 5792.007812 164.056473 57451.019531 218.139221 9061.178711 244.156158 3852.254639 262.165833 641616.0 344.293915 35631.359375 442.403778 11172.49707 474.171906 11285.050781 474.430054 29251.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016355213 PEPMASS=262.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C13H19N5O/c1-2-3-4-5-6-7-8-14-13-17-11-10(12(19)18-13)15-9-16-11/h6-7,9H,2-5,8H2,1H3,(H3,14,15,16,17,18,19)/b7-6+ INCHIAUX=FTOZCBFDOCKPHA-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355213 SCANS=12186 53.521702 1818.905151 53.939678 2008.74707 54.534309 3287.455322 55.009579 1934.720947 55.055099 3773.308105 58.390831 2089.472412 65.540398 4429.533203 67.055038 4624.833008 68.677849 2590.563232 69.070534 18853.537109 83.086197 5852.303711 92.551239 2896.808105 101.071388 3594.572021 106.06517 3934.064453 107.489616 2552.524414 109.101257 10724.678711 119.035927 3491.843506 120.045563 2634.974609 123.067818 5606.236328 124.07531 3994.522949 132.06488 3561.979248 134.031738 3001.47876 135.043976 17997.615234 136.039902 9086.416016 136.0616 816984.5625 136.08345 3998.837158 137.059616 2900.78418 148.061432 95254.875 148.073532 3092.241211 150.055267 5189.023438 151.099136 53910.4375 152.056381 32185.300781 152.070099 13480.688477 152.106674 9007.40918 153.040131 3216.17334 157.983948 2406.917969 160.062073 4798.454102 161.059021 5231.669434 162.054718 6239.889648 162.077942 5321.446777 162.095016 2692.130127 164.056641 23524.796875 174.054657 27040.421875 174.077118 4546.457031 190.475174 3396.28833 192.102356 2871.858887 196.405884 2234.49707 202.16748 2787.423096 214.379578 2333.993408 218.095505 13648.521484 218.106094 8862.666992 218.139618 1798541.125 218.183136 9922.769531 218.208176 3455.740967 219.232742 4632.203613 227.278168 2854.174561 244.132599 20020.878906 244.155518 42658.585938 245.212219 4764.795898 251.441757 2427.812744 260.144806 4549.377441 262.165771 1967300.0 262.214783 72152.835938 262.240234 13496.288086 267.049744 3052.578613 END IONS BEGIN IONS TITLE=CCMSLIB00016355214 PEPMASS=262.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C13H19N5O/c1-2-3-4-5-6-7-8-14-13-17-11-10(12(19)18-13)15-9-16-11/h6-7,9H,2-5,8H2,1H3,(H3,14,15,16,17,18,19)/b7-6+ INCHIAUX=FTOZCBFDOCKPHA-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch4_P4_C5.mzML:scan:409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355214 SCANS=12187 54.534191 17518.853516 55.055271 19265.626953 57.034451 6432.702148 60.9874 6510.030762 65.540451 16375.204102 67.055054 20741.160156 68.747452 6819.712402 69.070572 34662.679688 70.975143 7378.597656 78.493813 7606.728027 83.08609 24954.019531 87.104874 7024.599609 92.55043 13625.103516 101.042343 21754.634766 101.071053 10657.332031 109.101471 48801.265625 119.035873 10459.958984 119.052917 10388.186523 120.044479 21331.431641 123.06781 12433.541016 124.075607 10397.499023 130.159561 8464.255859 135.043884 68549.53125 136.040054 24550.240234 136.06163 2965712.5 136.083466 13770.416992 144.174484 57348.699219 148.049362 10744.163086 148.061554 408955.5 148.073578 16488.175781 150.091919 9686.566406 151.099075 174594.4375 152.070435 42378.390625 152.106766 23222.074219 160.062622 23058.316406 160.075073 9280.105469 160.279816 8091.890137 162.05484 99115.21875 162.077423 13097.661133 166.505478 7838.824219 174.054779 335009.9375 188.070633 13592.726562 192.101669 330629.4375 192.119644 12657.273438 218.057709 12405.539062 218.095566 54258.46875 218.106003 37913.941406 218.139664 7293713.5 218.183624 41519.320312 219.233749 29356.386719 244.133163 181181.921875 244.156006 34628.921875 245.210754 12510.379883 247.158463 9325.119141 253.274796 8066.394043 262.165741 6254419.0 262.189819 634481.4375 262.214844 153655.75 262.239655 47781.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016355215 PEPMASS=238.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(C)(C)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2/c1-10-7-6-8-13(2,3)11(10)9-15-14(4,5)12(16)17/h6-7,15H,8-9H2,1-5H3,(H,16,17) INCHIAUX=MASMZZNHMAJEHX-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:737 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355215 SCANS=12188 56.972729 1605.085571 58.065781 7594.908691 60.270592 1617.969116 70.065689 10943.801758 88.076279 19669.953125 91.054733 5867.384277 92.549767 7225.495117 93.070374 25749.220703 97.076279 12197.411133 104.070862 60800.410156 104.077797 2802.653564 105.070122 4349.281738 106.383583 1920.612793 107.08577 78427.867188 107.093224 3256.771973 108.486794 2184.219971 109.076134 14319.353516 115.12323 4041.771729 116.070763 106191.71875 117.069794 2054.933105 119.085999 4675.800293 120.093567 2841.844482 128.053207 10182.28418 133.100754 3056.39917 134.026733 3247.717041 135.116714 758898.75 136.120102 2352.68457 138.102356 5348.51123 142.123047 3903.243408 148.146591 2101.143799 151.122437 12129.799805 174.05838 13924.560547 192.140457 1930.302246 197.128555 15793.553711 202.134003 12061.188477 206.100525 2611.618652 212.008499 1891.238037 220.144974 7808.630371 238.088577 3389.617432 238.124893 9358.015625 238.150192 9116.547852 238.191406 25563.933594 238.226974 17416.789062 242.6427 1817.002441 END IONS BEGIN IONS TITLE=CCMSLIB00016355216 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC2(C(=O)O)CCCC2)C(C)(C)CC=C1 INCHI=InChI=1S/C16H25NO2/c1-12-7-6-8-15(2,3)13(12)11-17-16(14(18)19)9-4-5-10-16/h6-7,17H,4-5,8-11H2,1-3H3,(H,18,19) INCHIAUX=NLNYEOCEUJGMKK-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355216 SCANS=12189 53.03952 4023.716309 55.055168 7175.69043 57.07074 4623.975586 57.412441 2444.451172 57.496281 2507.603271 66.059677 5515.801758 67.055206 9031.201172 68.050209 4923.949219 70.065842 6864.561523 72.081467 11243.024414 73.040001 2963.414307 75.027222 16006.84082 77.039223 7533.27002 79.054771 12699.40625 81.070503 10267.473633 81.179443 2892.925293 84.073761 4112.788574 84.076118 5756.210449 84.081337 215778.515625 86.096931 5540.376465 91.054573 30523.691406 92.55204 4871.285156 93.064301 5006.216309 93.070343 171879.328125 95.049698 8331.889648 95.085907 12793.581055 96.069008 7134.882812 96.081207 109805.390625 96.087448 3916.517822 97.076431 1028841.0 98.096947 3811.900879 105.070061 20979.976562 106.068787 72996.03125 107.078178 7971.779785 107.085793 497508.34375 109.064331 13527.435547 109.076271 431277.1875 109.101189 4512.848633 113.107483 16206.911133 114.091553 313893.125 119.085739 34720.027344 120.094116 6939.714844 121.100281 2981.036377 124.086014 3593.987061 126.102592 12949.951172 128.107605 4273.45459 130.086243 774943.1875 131.117828 103742.273438 135.071579 6501.262207 135.076614 4728.73877 135.089249 14027.888672 135.095261 38826.195312 135.099625 29166.234375 135.11673 5281021.5 135.133865 28590.664062 135.138214 38362.953125 135.14418 11993.680664 135.150085 7377.82373 135.156433 4983.973145 137.095825 8675.980469 137.132843 5544.525391 138.102402 23658.638672 139.105804 8660.110352 142.086121 740173.1875 145.031616 9835.671875 145.13324 4986.115234 147.091492 5915.52832 155.118149 8622.407227 158.190399 3490.370361 159.114441 2993.637939 168.137909 12410.068359 168.174469 182562.9375 173.128296 319511.5625 174.969604 3130.124023 185.254166 3378.696045 187.143799 22007.425781 188.118378 3811.189697 206.164948 207853.109375 220.14415 30511.310547 223.093369 20263.740234 232.099289 6117.34375 246.155029 5285.564453 246.195999 101093.453125 247.223541 3593.451172 262.227631 37689.167969 264.150482 4281.431152 264.184509 9299.155273 264.197937 43162.066406 264.204681 34858.589844 264.243073 2923791.75 264.288177 12527.111328 264.302002 20014.210938 270.578522 3265.525635 END IONS BEGIN IONS TITLE=CCMSLIB00016355217 PEPMASS=212.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCS)C(C)(C)CC=C1 INCHI=InChI=1S/C12H21NS/c1-10-5-4-6-12(2,3)11(10)9-13-7-8-14/h4-5,13-14H,6-9H2,1-3H3 INCHIAUX=DBBAPZGTTZSZCU-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355217 SCANS=12190 58.065922 7430.739258 61.008289 5885.70166 61.011471 165029.015625 61.014118 3648.660156 76.076363 72241.445312 77.545303 3519.368408 78.037903 29321.394531 79.054993 5371.793945 80.832497 3469.337891 81.070427 35431.324219 82.784599 3420.674316 88.070702 4268.041016 88.076263 149525.34375 89.079521 4554.418945 90.025993 16740.205078 90.037712 2595105.0 90.04924 17505.673828 90.052681 7607.919922 91.054497 10939.358398 92.549843 15326.939453 93.07032 77553.625 95.085777 33780.355469 96.068642 7115.13916 97.076508 6349.513184 105.069832 9503.835938 107.085823 163188.453125 109.076271 9879.779297 109.101273 5762.940918 119.085701 16244.939453 123.116669 14956.81543 131.085526 5263.450195 133.101334 4999.57959 135.095276 10031.642578 135.11673 1414693.25 135.138016 11633.762695 136.119843 22869.556641 137.096436 4151.771973 137.123535 15813.876953 137.13237 190709.59375 152.118118 12337.348633 152.143295 8662.40625 153.127289 5326.783691 154.047653 6584.431641 166.075851 5250.931641 167.068359 37278.285156 171.0737 8945.379883 171.185211 6121.129395 180.094101 4396.288086 180.148849 13452.969727 195.102142 3775.60083 195.121292 8106.774902 201.903931 3462.669434 212.146957 118185.578125 212.178146 14926.614258 212.200623 217990.6875 212.216476 5473.672852 212.234711 5756.103027 214.648621 4069.979004 END IONS BEGIN IONS TITLE=CCMSLIB00016355218 PEPMASS=256.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CS)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H21NO2S/c1-9-5-4-6-13(2,3)10(9)7-14-11(8-17)12(15)16/h4-5,11,14,17H,6-8H2,1-3H3,(H,15,16) INCHIAUX=ABBABCXRCFBNNA-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:879 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355218 SCANS=12191 53.039639 9207.938477 57.07066 10869.389648 58.99572 15220.077148 68.79071 9882.508789 76.022118 39193.195312 77.039497 16082.487305 79.054779 45750.203125 81.070618 12575.255859 86.990517 14790.004883 88.022018 1377097.25 91.054581 117857.5625 92.552177 40374.871094 93.064217 23034.638672 93.070297 635884.5625 95.049583 25476.019531 95.354919 8506.146484 105.000999 57639.71875 105.069977 79308.8125 107.085732 1769547.875 109.065163 37398.277344 117.000313 10269.584961 119.060867 15098.001953 119.085579 158833.796875 120.093483 24009.826172 121.101593 18634.548828 122.027031 542964.75 123.073914 12601.009766 123.116943 33968.980469 133.101044 27751.396484 134.005676 17290.917969 134.026886 2849268.0 135.069687 18728.539062 135.083191 27711.888672 135.089127 29245.328125 135.095215 135435.0625 135.099411 93137.09375 135.116638 17402902.0 135.133667 100265.375 135.138138 123501.101562 135.144302 53536.253906 135.156693 16796.847656 137.068375 10920.373047 137.096298 23042.365234 147.380997 13523.166992 167.088776 55755.835938 256.136505 138666.078125 256.178894 13249.267578 256.298615 17739.443359 END IONS BEGIN IONS TITLE=CCMSLIB00016355219 PEPMASS=256.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CS)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H21NO2S/c1-9-5-4-6-13(2,3)10(9)7-14-11(8-17)12(15)16/h4-5,11,14,17H,6-8H2,1-3H3,(H,15,16) INCHIAUX=ABBABCXRCFBNNA-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355219 SCANS=12192 52.811008 15944.529297 58.99577 58465.328125 77.171173 17986.242188 86.990593 62490.582031 88.010902 71938.929688 88.022057 10338943.0 89.713791 16718.564453 92.552353 54614.3125 93.070412 90047.351562 104.095383 15066.582031 105.000748 170658.15625 106.032669 106413.726562 107.085762 109878.03125 117.000519 37353.707031 119.08564 35682.730469 122.026978 26386.943359 123.116753 192844.0625 133.981735 27532.595703 133.994171 32699.302734 133.999756 45395.351562 134.005722 180205.078125 134.01001 128472.78125 134.026932 23140050.0 134.043823 140950.03125 134.048004 162442.859375 134.054123 51274.476562 134.06633 35409.671875 135.106033 32296.119141 135.116669 805058.5 135.127396 26584.708984 135.378098 19802.138672 151.370987 18501.433594 195.721527 18810.714844 251.726425 18925.914062 256.136108 346780.78125 256.178741 29665.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016355220 PEPMASS=256.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CS)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C13H21NO2S/c1-9-5-4-6-13(2,3)10(9)7-14-11(8-17)12(15)16/h4-5,11,14,17H,6-8H2,1-3H3,(H,15,16) INCHIAUX=ABBABCXRCFBNNA-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355220 SCANS=12193 52.15694 5719.197266 56.555382 5747.523438 58.995781 21616.552734 61.011539 10807.904297 64.252853 7851.086914 68.569992 6148.446777 75.026993 46626.601562 76.022293 13247.053711 79.054863 16856.333984 79.42186 6594.866211 81.070374 10067.358398 86.990349 30259.976562 88.022079 2914919.25 88.026283 48634.195312 88.039787 16512.683594 91.05455 34040.910156 91.119766 6568.071777 92.552223 15941.227539 93.070297 163453.90625 105.000877 56861.960938 105.070168 22652.992188 106.032448 19016.412109 107.085777 462627.65625 107.093239 17393.484375 109.076347 19028.8125 117.000504 10757.615234 118.615021 9712.114258 119.085907 42534.078125 120.093712 11141.891602 121.064369 13599.512695 121.101257 26183.908203 122.027077 171929.8125 123.116814 67625.898438 132.011475 80549.40625 133.101425 49300.152344 134.006454 41003.453125 134.009872 49651.484375 134.026947 6000144.5 134.043869 26698.792969 134.048157 40704.425781 134.072403 9585.993164 135.095322 30210.708984 135.116714 3821444.0 135.138138 25782.558594 136.120316 10849.49707 137.095871 19096.771484 140.070038 37485.363281 148.362656 8596.442383 149.095444 16497.099609 151.111359 8906.587891 153.073975 10515.365234 165.127792 9638.615234 167.06839 37123.640625 167.089417 16062.263672 181.068695 9934.15918 183.083496 15530.953125 192.138321 24309.464844 196.133743 15937.991211 200.147385 20556.060547 238.089478 11361.702148 238.163055 11330.546875 256.136841 268998.0625 256.179016 126406.9375 256.208862 25873.994141 256.242584 13906.000977 260.127228 7754.49707 END IONS BEGIN IONS TITLE=CCMSLIB00016355221 PEPMASS=375.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Safranal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CSSCC(N)C(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H26N2O4S2/c1-10-5-4-6-16(2,3)11(10)7-18-13(15(21)22)9-24-23-8-12(17)14(19)20/h4-5,12-13,18H,6-9,17H2,1-3H3,(H,19,20)(H,21,22)/t12?,13-/m0/s1 INCHIAUX=YDHLOJVOJZHZGD-ABLWVSNPSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355221 SCANS=12194 52.772129 1814.752808 56.05024 5629.577148 56.07452 1836.730347 56.263741 1949.294312 71.982658 4167.232422 76.407761 2293.183105 86.015228 7475.330078 88.022034 18590.650391 91.988777 2112.399414 92.54924 3074.884766 93.070213 9011.642578 100.039574 13427.200195 107.079842 2739.60376 107.085854 25535.722656 108.618584 2534.338379 120.011543 17135.042969 122.02713 26665.648438 126.10257 7247.932129 130.087189 3676.098877 132.011139 17538.572266 134.026611 7633.060059 135.116714 284421.75 136.972565 14734.387695 151.9832 46046.738281 153.998886 145736.6875 165.998322 3414.477051 174.049286 12003.857422 175.053696 3607.25708 176.054993 5718.946777 177.998749 2981.088135 193.083481 15409.287109 195.024826 5193.484375 204.383545 2793.587891 209.042175 2690.408936 241.03067 86673.53125 241.055054 5663.427734 253.030563 48461.417969 312.026825 2715.105713 312.122986 25534.976562 334.105164 7556.581543 375.171326 4295.126465 375.213562 55661.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016355222 PEPMASS=375.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Safranal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CSSC[C@H](N)C(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C16H26N2O4S2/c1-10-5-4-6-16(2,3)11(10)7-18-13(15(21)22)9-24-23-8-12(17)14(19)20/h4-5,12-13,18H,6-9,17H2,1-3H3,(H,19,20)(H,21,22)/t12-,13?/m0/s1 INCHIAUX=YDHLOJVOJZHZGD-UEWDXFNNSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355222 SCANS=12195 52.772129 1814.752808 56.05024 5629.577148 56.07452 1836.730347 56.263741 1949.294312 71.982658 4167.232422 76.407761 2293.183105 86.015228 7475.330078 88.022034 18590.650391 91.988777 2112.399414 92.54924 3074.884766 93.070213 9011.642578 100.039574 13427.200195 107.079842 2739.60376 107.085854 25535.722656 108.618584 2534.338379 120.011543 17135.042969 122.02713 26665.648438 126.10257 7247.932129 130.087189 3676.098877 132.011139 17538.572266 134.026611 7633.060059 135.116714 284421.75 136.972565 14734.387695 151.9832 46046.738281 153.998886 145736.6875 165.998322 3414.477051 174.049286 12003.857422 175.053696 3607.25708 176.054993 5718.946777 177.998749 2981.088135 193.083481 15409.287109 195.024826 5193.484375 204.383545 2793.587891 209.042175 2690.408936 241.03067 86673.53125 241.055054 5663.427734 253.030563 48461.417969 312.026825 2715.105713 312.122986 25534.976562 334.105164 7556.581543 375.171326 4295.126465 375.213562 55661.019531 END IONS BEGIN IONS TITLE=CCMSLIB00016355223 PEPMASS=209.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCN)C(C)(C)CC=C1 INCHI=InChI=1S/C13H24N2/c1-11-6-4-7-13(2,3)12(11)10-15-9-5-8-14/h4,6,15H,5,7-10,14H2,1-3H3 INCHIAUX=JDDNDIKSDQKWDL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355223 SCANS=12196 53.039761 5188.645508 54.256302 3921.836914 54.952709 3610.983887 55.055241 7952.276367 55.794071 3518.69458 57.070648 5776.212891 57.0942 3504.054443 58.062988 10124.160156 58.065941 267252.84375 58.068138 4557.326172 58.068951 4816.620605 65.039558 4036.88916 70.065819 14708.016602 71.52932 3318.593018 75.092331 1122543.375 77.039383 7498.945801 79.054893 22305.851562 81.070541 6630.219727 87.081093 16298.521484 87.083763 9989.176758 87.092178 2095131.125 87.103172 14039.446289 87.106407 7552.306152 91.054443 44304.761719 93.070312 299020.90625 93.076469 4983.287598 95.049728 12672.578125 105.069992 47675.039062 105.075974 4598.387695 107.085747 818215.3125 109.065002 11556.860352 119.085602 49318.09375 120.093224 9323.157227 121.101852 3732.436035 131.117599 4751.546387 133.101929 6306.079102 135.075958 10105.1875 135.083176 11124.177734 135.089172 18991.007812 135.0952 74078.328125 135.099731 55423.128906 135.116699 9423443.0 135.133911 50713.230469 135.138062 66268.367188 135.144501 27377.482422 135.150055 9224.946289 135.163406 8629.956055 137.095932 14886.448242 143.11734 5080.291016 166.158859 6946.527832 180.174377 22268.175781 192.174728 10891.208008 209.12767 9550.011719 209.200897 996668.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355224 PEPMASS=209.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCN)C(C)(C)CC=C1 INCHI=InChI=1S/C13H24N2/c1-11-6-4-7-13(2,3)12(11)10-15-9-5-8-14/h4,6,15H,5,7-10,14H2,1-3H3 INCHIAUX=JDDNDIKSDQKWDL-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355224 SCANS=12197 58.065948 42012.417969 58.728241 1728.814819 63.12101 1792.178345 71.487427 1970.255737 71.982697 13038.755859 72.986122 2724.727783 75.092361 199571.890625 75.095879 2114.357422 75.097023 2534.465088 79.054771 3992.74585 85.018959 9841.722656 87.092194 243577.609375 91.054878 6509.926758 92.550987 5801.340332 93.070381 53121.769531 101.35923 1816.657837 105.070381 2812.593994 107.078056 3023.470459 107.085777 134377.359375 107.093277 4298.850586 119.085564 8456.195312 120.645287 2188.413574 135.089127 4949.053711 135.095367 12300.896484 135.09967 9808.882812 135.11673 1800341.375 135.13385 11084.323242 135.138046 14343.102539 135.150177 2778.830566 192.173828 2725.490723 209.126129 4427.249023 209.200928 193076.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016355225 PEPMASS=337.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O)NC INCHI=InChI=1S/C18H32N4O2/c1-13-8-6-10-18(2,3)14(13)12-22-15(16(23)24)9-7-11-21-17(19-4)20-5/h6,8,15,22H,7,9-12H2,1-5H3,(H,23,24)(H2,19,20,21)/t15-/m0/s1 INCHIAUX=GCKDIZIMDJMLTE-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355225 SCANS=12198 50.786888 40160.402344 56.050159 18200.525391 57.045528 200155.46875 70.061981 39452.128906 70.065819 726831.25 71.060989 124097.78125 71.098198 17987.484375 72.081543 71491.085938 75.026741 25319.867188 79.054863 20849.523438 81.070343 31252.533203 84.081337 788863.75 84.085213 18401.464844 88.087418 1272572.875 88.092903 47894.371094 91.054893 57359.683594 92.55117 56191.253906 93.070328 310515.59375 94.94104 18970.882812 95.085953 58274.359375 97.076538 26467.25 100.076103 155414.28125 105.070534 35600.800781 107.0858 967527.1875 107.092308 28531.255859 109.064659 24044.222656 109.076523 41882.148438 109.101219 40842.421875 112.087044 40162.679688 114.102463 43042.601562 115.087143 102486.960938 115.11071 120588.0625 116.070763 1342554.875 119.085716 67111.484375 121.07592 28147.558594 121.101051 121559.476562 122.227783 18400.994141 123.080788 25292.960938 123.116867 207318.578125 124.120102 48740.253906 125.095512 20564.109375 126.102493 181010.5 127.086601 75966.4375 128.070587 1163463.125 128.0802 49605.546875 133.097412 66570.453125 135.116699 7217345.0 136.119965 242765.90625 137.095642 34637.875 137.123276 86679.3125 137.13237 212924.15625 138.103088 66704.9375 138.127289 41013.503906 139.11142 87883.742188 140.117676 88586.898438 141.101913 65944.390625 142.133728 148383.25 145.03244 23073.617188 150.127716 164561.609375 151.111389 79397.898438 151.131287 87370.796875 152.132736 26551.929688 152.143219 117849.328125 153.091049 20710.923828 153.12709 25312.949219 153.138153 47420.875 158.0923 497743.59375 158.128525 1732973.25 159.160095 71089.085938 165.138733 28568.464844 167.153915 154866.21875 168.137344 26135.517578 168.159195 26589.425781 169.170059 51101.605469 170.092316 254148.953125 171.160233 671360.6875 171.18367 26842.130859 179.154099 160150.90625 180.157867 46115.148438 181.169525 225413.953125 182.15419 32363.988281 183.14888 46289.222656 183.18663 22961.257812 184.132111 26364.427734 185.139847 64718.039062 185.163773 49293.636719 186.123688 109363.25 195.148834 65256.691406 197.164246 88700.75 197.200729 32289.564453 199.143433 55680.707031 201.159073 95062.742188 202.142151 298281.125 202.159897 36139.835938 203.150024 17698606.0 203.189163 123876.070312 213.159821 136850.75 213.194626 23984.785156 214.161804 43129.132812 214.415421 19861.724609 215.149109 129095.890625 215.174484 103845.609375 217.193024 19362.572266 234.196671 26518.623047 247.181168 28671.542969 249.232147 122468.101562 250.177597 22001.902344 287.193695 74052.648438 291.282074 24053.326172 292.200195 31693.568359 293.268311 82585.585938 295.236969 105806.578125 305.205048 28755.574219 319.24472 33534.144531 319.275818 37085.039062 337.258118 7784678.0 337.298309 65740.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016355226 PEPMASS=337.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O)NC INCHI=InChI=1S/C18H32N4O2/c1-13-8-6-10-18(2,3)14(13)12-22-15(16(23)24)9-7-11-21-17(19-4)20-5/h6,8,15,22H,7,9-12H2,1-5H3,(H,23,24)(H2,19,20,21)/t15-/m0/s1 INCHIAUX=GCKDIZIMDJMLTE-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355226 SCANS=12199 50.786949 43266.769531 54.546219 20622.65625 55.158352 20061.589844 62.69548 27295.435547 70.062027 40434.917969 70.065804 663806.8125 71.061096 83984.140625 72.081337 58052.203125 79.837082 24106.361328 84.081284 741111.8125 86.200638 28042.863281 88.08741 1333421.625 88.092941 46721.945312 91.054527 43616.144531 92.55085 109573.296875 93.07029 232827.734375 99.091713 26459.501953 100.075844 115712.164062 105.07003 38394.289062 107.085739 886675.4375 109.07589 47853.824219 110.079689 27259.480469 112.08699 56773.074219 114.102493 24553.607422 115.086708 117872.148438 115.110657 112131.898438 116.070686 1552837.75 119.085449 52262.945312 120.080399 53202.382812 124.274261 27922.910156 126.102898 164882.09375 127.086533 68752.742188 128.070526 1126879.0 128.274567 23817.287109 133.097198 80193.109375 135.116638 7335386.5 140.117432 105244.179688 141.102112 87870.8125 142.133835 132298.78125 158.092239 611324.6875 158.12851 1793572.875 158.147797 32990.183594 159.160309 63284.632812 170.092087 260117.34375 171.160019 614214.0 182.091934 33995.109375 183.095322 40082.378906 185.139236 109177.726562 186.123352 127335.390625 202.141998 339583.09375 203.098755 67718.164062 203.110062 135365.453125 203.119339 95788.945312 203.149918 21648330.0 203.189392 141444.90625 203.199768 43226.011719 206.190399 25329.289062 215.150055 141722.0625 293.270294 57150.746094 327.639801 32463.097656 337.258881 9073943.0 337.342621 43767.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016355227 PEPMASS=337.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC1=C(C)C=CCC1(C)C INCHI=InChI=1S/C18H32N4O2/c1-13-8-6-10-18(2,3)14(13)12-22(5)17(20-4)21-11-7-9-15(19)16(23)24/h6,8,15H,7,9-12,19H2,1-5H3,(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=SNYHKQXLORHNJI-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355227 SCANS=12200 50.786888 40160.402344 56.050159 18200.525391 57.045528 200155.46875 70.061981 39452.128906 70.065819 726831.25 71.060989 124097.78125 71.098198 17987.484375 72.081543 71491.085938 75.026741 25319.867188 79.054863 20849.523438 81.070343 31252.533203 84.081337 788863.75 84.085213 18401.464844 88.087418 1272572.875 88.092903 47894.371094 91.054893 57359.683594 92.55117 56191.253906 93.070328 310515.59375 94.94104 18970.882812 95.085953 58274.359375 97.076538 26467.25 100.076103 155414.28125 105.070534 35600.800781 107.0858 967527.1875 107.092308 28531.255859 109.064659 24044.222656 109.076523 41882.148438 109.101219 40842.421875 112.087044 40162.679688 114.102463 43042.601562 115.087143 102486.960938 115.11071 120588.0625 116.070763 1342554.875 119.085716 67111.484375 121.07592 28147.558594 121.101051 121559.476562 122.227783 18400.994141 123.080788 25292.960938 123.116867 207318.578125 124.120102 48740.253906 125.095512 20564.109375 126.102493 181010.5 127.086601 75966.4375 128.070587 1163463.125 128.0802 49605.546875 133.097412 66570.453125 135.116699 7217345.0 136.119965 242765.90625 137.095642 34637.875 137.123276 86679.3125 137.13237 212924.15625 138.103088 66704.9375 138.127289 41013.503906 139.11142 87883.742188 140.117676 88586.898438 141.101913 65944.390625 142.133728 148383.25 145.03244 23073.617188 150.127716 164561.609375 151.111389 79397.898438 151.131287 87370.796875 152.132736 26551.929688 152.143219 117849.328125 153.091049 20710.923828 153.12709 25312.949219 153.138153 47420.875 158.0923 497743.59375 158.128525 1732973.25 159.160095 71089.085938 165.138733 28568.464844 167.153915 154866.21875 168.137344 26135.517578 168.159195 26589.425781 169.170059 51101.605469 170.092316 254148.953125 171.160233 671360.6875 171.18367 26842.130859 179.154099 160150.90625 180.157867 46115.148438 181.169525 225413.953125 182.15419 32363.988281 183.14888 46289.222656 183.18663 22961.257812 184.132111 26364.427734 185.139847 64718.039062 185.163773 49293.636719 186.123688 109363.25 195.148834 65256.691406 197.164246 88700.75 197.200729 32289.564453 199.143433 55680.707031 201.159073 95062.742188 202.142151 298281.125 202.159897 36139.835938 203.150024 17698606.0 203.189163 123876.070312 213.159821 136850.75 213.194626 23984.785156 214.161804 43129.132812 214.415421 19861.724609 215.149109 129095.890625 215.174484 103845.609375 217.193024 19362.572266 234.196671 26518.623047 247.181168 28671.542969 249.232147 122468.101562 250.177597 22001.902344 287.193695 74052.648438 291.282074 24053.326172 292.200195 31693.568359 293.268311 82585.585938 295.236969 105806.578125 305.205048 28755.574219 319.24472 33534.144531 319.275818 37085.039062 337.258118 7784678.0 337.298309 65740.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016355228 PEPMASS=337.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Safranal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)CC1=C(C)C=CCC1(C)C INCHI=InChI=1S/C18H32N4O2/c1-13-8-6-10-18(2,3)14(13)12-22(5)17(20-4)21-11-7-9-15(19)16(23)24/h6,8,15H,7,9-12,19H2,1-5H3,(H,20,21)(H,23,24)/t15-/m0/s1 INCHIAUX=SNYHKQXLORHNJI-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1217 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355228 SCANS=12201 50.786949 43266.769531 54.546219 20622.65625 55.158352 20061.589844 62.69548 27295.435547 70.062027 40434.917969 70.065804 663806.8125 71.061096 83984.140625 72.081337 58052.203125 79.837082 24106.361328 84.081284 741111.8125 86.200638 28042.863281 88.08741 1333421.625 88.092941 46721.945312 91.054527 43616.144531 92.55085 109573.296875 93.07029 232827.734375 99.091713 26459.501953 100.075844 115712.164062 105.07003 38394.289062 107.085739 886675.4375 109.07589 47853.824219 110.079689 27259.480469 112.08699 56773.074219 114.102493 24553.607422 115.086708 117872.148438 115.110657 112131.898438 116.070686 1552837.75 119.085449 52262.945312 120.080399 53202.382812 124.274261 27922.910156 126.102898 164882.09375 127.086533 68752.742188 128.070526 1126879.0 128.274567 23817.287109 133.097198 80193.109375 135.116638 7335386.5 140.117432 105244.179688 141.102112 87870.8125 142.133835 132298.78125 158.092239 611324.6875 158.12851 1793572.875 158.147797 32990.183594 159.160309 63284.632812 170.092087 260117.34375 171.160019 614214.0 182.091934 33995.109375 183.095322 40082.378906 185.139236 109177.726562 186.123352 127335.390625 202.141998 339583.09375 203.098755 67718.164062 203.110062 135365.453125 203.119339 95788.945312 203.149918 21648330.0 203.189392 141444.90625 203.199768 43226.011719 206.190399 25329.289062 215.150055 141722.0625 293.270294 57150.746094 327.639801 32463.097656 337.258881 9073943.0 337.342621 43767.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016355229 PEPMASS=385.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C18H28N2O5S/c1-11-5-4-8-18(2,3)12(11)9-19-13(16(22)23)6-7-15(21)20-14(10-26)17(24)25/h4-5,13-14,19,26H,6-10H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=RGQVKSRPCNJBPT-KBPBESRZSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355229 SCANS=12202 56.060291 3740.4021 68.050377 11798.642578 70.065804 19135.980469 71.06134 4542.830566 71.270157 3813.112549 72.840508 3538.33667 75.02697 9009.669922 76.022202 16894.894531 77.039497 4707.953125 79.054863 9693.992188 81.108932 3959.597412 84.044922 105540.210938 84.081207 13328.958984 86.990494 5983.800781 88.022133 78377.796875 88.087502 9501.152344 90.037659 17625.941406 91.054802 18036.587891 92.05323 4474.666504 92.551964 14321.384766 93.070358 106420.9375 95.049301 5182.376953 96.044724 5738.032227 98.060364 23747.109375 102.055359 7280.890625 105.000679 17661.488281 105.044296 4420.494629 105.070343 17517.478516 105.42012 3897.937744 106.741318 5022.220703 107.0858 325652.9375 107.093262 10726.917969 107.096527 5590.118164 107.501717 4087.319336 114.055161 204532.609375 114.061607 3053.489746 114.448502 4770.858398 119.08564 16931.318359 121.101418 12485.200195 122.0271 597560.875 122.104111 4339.633301 123.117142 10664.235352 123.614731 4606.171387 126.102173 5264.866211 128.070618 9376.900391 130.049866 257315.53125 133.100693 8223.939453 134.016571 10426.185547 134.026978 374549.09375 134.037521 10413.65625 135.095322 21022.740234 135.099579 15246.853516 135.11673 3101816.25 135.133728 19334.300781 135.138046 25122.201172 135.144165 8800.049805 135.162201 4570.476562 136.120193 18641.136719 137.096054 8858.080078 138.102509 12184.722656 140.118698 4312.625 142.033249 31687.744141 142.049744 243997.4375 142.133606 14616.499023 148.059509 4415.229004 151.111618 7729.975098 153.127441 4814.769531 154.15863 10415.203125 158.02597 6313.304688 158.128098 11642.779297 160.060806 6963.084961 170.026794 13234.40332 171.146652 4818.583984 171.16011 17953.048828 172.041916 13901.269531 185.08931 5532.847168 188.03743 110176.859375 190.052475 7024.484863 197.200821 16865.199219 199.053223 20628.982422 201.068375 25309.648438 204.174438 8307.477539 205.064423 11115.302734 217.063705 36569.304688 217.154327 9417.606445 224.296494 4329.700195 229.153549 9524.191406 233.058121 25984.794922 234.042725 152930.6875 245.05835 66192.296875 246.04306 5928.259277 251.069244 749903.375 251.089203 13682.00293 256.135742 5218.885254 263.069244 376137.59375 291.254089 4963.787598 310.686188 4454.242676 353.246368 7795.937988 353.281586 13561.386719 385.178009 33379.300781 385.278503 79201.117188 385.351654 19234.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016355230 PEPMASS=385.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C18H28N2O5S/c1-11-5-4-8-18(2,3)12(11)9-19-13(16(22)23)6-7-15(21)20-14(10-26)17(24)25/h4-5,13-14,19,26H,6-10H2,1-3H3,(H,20,21)(H,22,23)(H,24,25)/t13-,14-/m0/s1 INCHIAUX=RGQVKSRPCNJBPT-KBPBESRZSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1223 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355230 SCANS=12203 55.055141 9279.439453 55.713402 4645.143066 57.070671 9072.822266 58.260891 4281.893066 58.996029 7547.583496 65.860023 4697.044922 76.022293 38716.480469 77.039589 8562.802734 79.054909 28078.761719 80.776787 5482.34375 84.040916 4194.779297 84.044922 208628.046875 86.990517 8786.011719 88.022133 35418.65625 91.054649 56871.839844 92.552673 8617.085938 93.064339 13118.817383 93.070343 283721.125 93.669777 5052.107422 95.049362 9367.288086 96.04454 6528.351562 102.055428 24917.699219 102.091873 10925.670898 104.59465 5615.32373 105.001007 40928.328125 105.070038 43583.015625 107.08577 966756.875 109.065063 16822.521484 114.055023 45483.964844 119.060577 6799.827637 119.085609 66956.726562 120.093231 13395.1875 122.027092 1414721.625 123.11705 6374.269531 130.04982 599340.5 134.026932 141582.28125 135.076721 9261.861328 135.083191 9927.428711 135.089264 23644.546875 135.095306 67146.953125 135.099762 47570.410156 135.116699 8844499.0 135.133942 44872.445312 135.138199 65262.625 135.144135 16957.201172 135.156113 9190.681641 135.278503 5566.533691 137.096283 10261.741211 142.03212 84505.039062 142.049667 56751.070312 148.06041 15389.214844 160.063354 9415.250977 170.026596 14804.655273 187.053757 10586.530273 188.037399 283345.625 201.071777 5544.289062 205.063843 30102.279297 215.048721 12140.576172 216.032043 9777.451172 217.063522 12842.896484 233.05864 118128.71875 233.080612 10162.104492 234.023499 4674.90332 234.042648 317255.03125 245.058289 50020.660156 251.015778 14990.597656 251.069138 2118872.75 261.457581 7202.538086 263.069183 135346.59375 384.770691 12119.914062 385.177155 37679.597656 385.27652 22823.777344 END IONS BEGIN IONS TITLE=CCMSLIB00016355231 PEPMASS=314.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)CC=C1 INCHI=InChI=1S/C16H27NO5/c1-10-5-4-6-16(2,3)11(10)7-17-12(8-18)14(21)15(22)13(20)9-19/h4-5,8,12-15,17,19-22H,6-7,9H2,1-3H3/t12-,13+,14+,15+/m0/s1 INCHIAUX=XNZPBCIUFXWBBE-GBJTYRQASA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355231 SCANS=12204 53.039848 3228.483398 53.476219 3206.876465 54.013809 2769.021973 55.055248 3665.325195 55.717751 2526.525879 56.050339 4144.987305 59.1651 2516.394287 60.045189 10128.209961 63.53027 3037.275391 65.858467 2796.654297 67.054932 5524.990723 68.050201 10634.620117 69.034286 4650.53125 70.065903 7929.78125 72.045113 31112.849609 73.011429 7696.535156 74.060753 5778.711914 75.00708 5635.117188 77.039421 3336.479248 79.054733 7866.998535 80.788406 3018.707764 81.070457 4108.455078 82.065742 6828.115234 84.045013 30700.677734 84.081253 3777.045654 85.028816 20163.058594 86.06073 4643.547852 88.039818 14542.642578 89.517754 2805.892334 91.054466 19849.052734 92.553032 9292.141602 93.070351 89806.34375 95.049408 3796.115479 95.086014 7682.936035 96.044724 44805.347656 96.050148 4571.723145 97.028954 10353.164062 98.060493 17462.392578 99.044449 8369.711914 100.039627 26493.009766 100.075951 8717.023438 105.045563 4265.656738 105.070129 16670.263672 107.085808 287410.09375 108.044456 6628.16748 109.028748 4027.061035 109.065048 6530.161621 109.076309 4297.84375 109.101357 10453.0625 110.060211 18587.078125 110.105003 7231.230957 114.055038 9569.90625 114.091408 18101.292969 115.039268 4593.983398 115.095284 5670.213867 119.085693 17585.384766 121.101334 10978.863281 122.104828 5232.751953 123.080299 11120.833008 123.116463 6011.123047 124.095284 6146.908203 124.119827 5399.755371 126.054863 25678.525391 127.039009 23081.035156 128.070541 143438.515625 128.080246 4997.624512 131.117828 9523.322266 133.100983 7597.435547 135.095001 22932.5 135.099579 11684.012695 135.11673 3075144.5 135.133789 21192.548828 135.137985 22460.933594 135.144135 7025.304199 135.149902 5434.999512 136.11998 41410.9375 137.096375 4979.782227 137.132294 11578.297852 138.054749 11531.663086 143.117905 11223.832031 144.065262 39129.957031 144.121063 6090.415527 145.031662 40767.851562 145.049164 3667.586182 145.133057 3984.770752 146.02626 4479.928711 146.081009 44207.777344 147.027359 36187.730469 148.075912 4578.367676 148.111862 13244.651367 149.115921 6749.203613 153.090668 12005.038086 156.065277 557985.25 160.042969 8304.642578 160.111572 5323.980469 162.038132 7481.566406 162.075851 405798.5625 164.106003 5059.033203 170.153458 6532.560547 174.075882 1681565.25 175.061417 8290.928711 176.053452 40302.214844 176.143372 11286.572266 178.052734 8235.147461 179.153946 6293.311523 180.086319 176482.71875 180.13855 6958.878906 180.157501 9891.084961 190.051437 3945.27002 191.15416 26331.0625 192.049362 14368.214844 192.08638 803327.125 192.133743 4269.550293 192.156708 30973.732422 207.14859 7046.594238 208.151779 15424.974609 220.14267 5771.083984 226.053238 16518.941406 255.170105 8396.924805 256.173126 33348.496094 264.214752 7789.685059 278.175079 4350.809082 282.115295 97372.453125 282.144226 3765.276611 286.234161 6570.847656 296.156158 3956.240479 296.189911 24891.212891 314.114685 10385.927734 314.198364 60644.472656 314.253296 12375.010742 314.300629 3324.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016355232 PEPMASS=314.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)(C)CC=C1 INCHI=InChI=1S/C16H27NO5/c1-10-5-4-6-16(2,3)11(10)7-17-12(8-18)14(21)15(22)13(20)9-19/h4-5,8,12-15,17,19-22H,6-7,9H2,1-3H3/t12-,13+,14+,15+/m0/s1 INCHIAUX=XNZPBCIUFXWBBE-GBJTYRQASA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355232 SCANS=12205 54.856602 10729.460938 55.055019 12656.694336 56.050152 15529.995117 60.044979 48075.152344 60.756821 12414.473633 68.049973 48183.347656 69.034073 25497.351562 72.045067 149760.828125 73.011101 53308.421875 74.060532 14528.222656 77.039513 18180.039062 79.054657 60870.855469 80.04985 14014.693359 82.065483 31088.816406 84.040253 18577.53125 84.044868 194824.28125 85.028931 123852.882812 86.060463 27006.414062 91.05439 115376.945312 93.070312 543691.3125 95.085518 16172.726562 96.038849 23936.816406 96.044777 263423.4375 97.028526 70386.5625 98.060081 67040.570312 99.044327 38108.085938 100.075821 59881.386719 101.023491 14091.271484 102.054993 21785.583984 105.070183 95371.898438 107.085747 1461686.5 107.091591 24196.285156 108.044296 22557.876953 109.028603 25144.015625 109.064949 40463.890625 109.101547 80132.601562 110.060181 114994.539062 114.055237 46187.613281 115.038467 13741.515625 119.085472 99908.828125 120.093513 22638.707031 126.054832 122894.710938 127.038521 126107.03125 128.070526 810947.625 128.080383 28355.693359 128.084778 15862.523438 133.101242 26680.398438 135.089142 32715.894531 135.095108 111330.382812 135.09935 63653.019531 135.116669 16343876.0 135.133591 110518.140625 135.137955 123272.289062 135.144073 42468.554688 135.149887 24352.072266 135.156921 25333.113281 136.119217 21457.783203 137.095978 29452.714844 138.054184 73333.554688 144.065277 223428.78125 145.031601 463815.125 145.048782 26671.285156 146.080872 243994.5625 152.143448 16296.486328 153.126938 31458.269531 156.065216 2930286.0 162.059509 90383.328125 162.07576 2282449.25 174.044189 58066.789062 174.075806 9117958.0 174.092239 23423.210938 174.116104 12659.681641 176.091949 14695.359375 176.143005 61754.050781 180.086258 1089572.0 192.073303 94471.492188 192.086273 4314400.5 192.156967 26785.453125 256.1745 13127.119141 278.175995 17076.425781 282.114532 18217.263672 296.186005 223112.71875 314.143158 18853.380859 314.195953 610119.6875 320.466248 12845.086914 326.062164 13338.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355233 PEPMASS=442.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C20H31N3O6S/c1-12-5-4-8-20(2,3)13(12)9-21-14(19(28)29)6-7-16(24)23-15(11-30)18(27)22-10-17(25)26/h4-5,14-15,21,30H,6-11H2,1-3H3,(H,22,27)(H,23,24)(H,25,26)(H,28,29) INCHIAUX=FZEGCBABHZTOKY-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355233 SCANS=12206 58.995861 11828.398438 68.050209 3910.200195 75.026741 4226.540039 75.091972 3478.88916 76.022171 209119.3125 76.025742 2161.109131 76.02861 4655.720215 76.039886 24531.8125 78.587227 2795.396729 79.054642 10621.948242 84.044853 39831.757812 86.990189 4027.372314 88.022072 119082.34375 91.054527 18916.964844 92.552773 3069.217773 93.070297 104975.289062 95.049423 3723.812744 98.059868 5279.658691 105.070259 15106.649414 107.08577 366171.5625 109.064857 10564.074219 109.10183 4134.422852 113.040947 4363.975586 114.05513 59765.859375 114.091293 4345.625488 116.016609 57866.535156 119.085579 24612.146484 120.093803 4665.492676 121.101021 3795.877441 126.03727 4854.64209 126.102531 14389.681641 130.049728 98321.617188 131.117798 15068.357422 135.095245 23124.820312 135.099243 10582.230469 135.116684 3087612.5 135.133484 21552.431641 135.138046 24905.3125 135.150314 5961.146484 137.095978 10531.635742 138.102036 6455.808594 142.032242 38278.089844 142.049515 57821.152344 144.011215 85631.804688 146.026779 7210.718262 162.021622 546129.0625 163.053802 3157.847656 170.02684 35624.582031 172.042847 6586.977051 174.021744 49202.394531 179.048187 949345.4375 181.102631 8324.680664 184.635696 3490.231689 187.053574 13956.768555 191.048172 303712.375 199.053574 35850.960938 201.068802 5200.274414 205.063202 5666.103027 215.048492 38014.089844 216.031693 6571.091797 217.063766 80767.851562 227.047974 17133.960938 227.108124 12391.844727 229.062943 4922.812988 233.034424 6679.600586 233.058685 234967.5625 241.488281 3637.746094 245.058533 80355.65625 256.073853 13035.699219 258.090057 8075.777344 258.195007 9800.571289 260.132355 5525.585938 273.053894 4506.82666 290.079041 24600.134766 291.063354 39136.320312 302.080139 27486.654297 306.217621 3934.531738 308.090424 506523.53125 308.245331 4196.091797 309.108276 3856.769531 313.158691 4900.646484 320.090576 90878.25 331.874573 3270.947754 442.199402 14093.472656 442.338226 6363.158203 442.441742 11061.060547 END IONS BEGIN IONS TITLE=CCMSLIB00016355234 PEPMASS=270.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCS)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2S/c1-10-5-4-7-14(2,3)11(10)9-15-12(6-8-18)13(16)17/h4-5,12,15,18H,6-9H2,1-3H3,(H,16,17)/t12-/m0/s1 INCHIAUX=DZCCCGXZWKFUME-LBPRGKRZSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355234 SCANS=12207 56.05019 193858.28125 61.01144 384815.28125 73.011551 41078.328125 74.024406 114893.632812 88.039787 3564348.5 90.037651 244751.609375 91.055061 40752.765625 92.54953 35621.097656 93.070251 151794.46875 99.417236 26119.966797 100.03968 566217.375 102.023613 77303.085938 102.037514 10584981.0 102.051826 70477.164062 102.055496 99987.789062 107.085808 283942.15625 118.032249 100419.773438 119.085747 33663.894531 120.047867 605900.1875 130.032089 681158.25 130.041077 52579.261719 134.026932 49942.011719 135.116653 3164406.25 136.042572 184385.828125 138.927536 30417.982422 140.730759 25980.113281 147.997284 41199.820312 148.011108 85850.953125 148.017975 229780.28125 148.022919 218424.234375 148.04245 30776590.0 148.062057 140362.625 148.067108 226978.109375 148.074158 60185.363281 148.08078 55780.148438 148.86528 27466.560547 270.151764 299821.875 270.314606 40301.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016355235 PEPMASS=270.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCS)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2S/c1-10-5-4-7-14(2,3)11(10)9-15-12(6-8-18)13(16)17/h4-5,12,15,18H,6-9H2,1-3H3,(H,16,17)/t12-/m0/s1 INCHIAUX=DZCCCGXZWKFUME-LBPRGKRZSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355235 SCANS=12208 51.754501 1982.15979 53.301361 2163.553711 55.055111 3182.108154 56.050339 8441.762695 61.011391 15003.375977 67.891487 2541.993164 71.060982 11890.555664 72.064148 3537.100586 72.081703 4800.108398 74.024239 2585.432617 75.027077 15049.895508 75.699966 2209.173584 75.995209 2045.408203 76.030472 3221.366455 79.054878 4313.729004 81.070282 5460.661621 83.060913 4750.463379 86.006416 9020.689453 88.022057 6162.646484 88.039818 91668.773438 88.076271 3380.104736 88.638451 2498.894287 90.037842 31472.007812 91.054764 8929.663086 92.55426 6253.492676 93.070297 57475.460938 94.073334 4645.677246 95.085808 5448.672852 100.039757 15452.023438 102.037514 304199.71875 102.044563 3411.537354 102.055382 3308.040771 103.086884 29960.667969 104.090263 9037.356445 105.070129 8902.335938 107.078293 4073.339844 107.085739 177576.859375 107.093323 5080.818848 108.08918 9390.306641 109.076218 13309.806641 109.101822 3236.411377 110.06012 3188.402344 114.091507 13481.59375 115.086723 25568.150391 115.095078 7354.749023 116.053307 3171.125244 116.090271 9271.121094 118.032341 18786.402344 119.085533 14691.012695 120.047958 17445.021484 121.10099 13535.469727 122.104767 3242.859863 129.972229 2439.104004 130.032104 19890.1875 132.011353 76422.742188 133.100876 3932.903076 134.027084 16720.994141 134.086533 3271.879395 135.09494 21146.90625 135.09906 7439.373047 135.116699 1738502.125 135.137985 12313.80957 135.144089 4739.821289 136.042496 97615.65625 136.098358 7180.260254 136.109512 5302.367676 136.120026 117635.914062 137.115616 2912.601562 137.132599 3454.625488 145.132507 3582.699707 146.026703 6812.311035 147.094818 21364.009766 148.023224 12093.849609 148.04245 838097.0625 148.098358 13148.75293 148.109283 3514.075684 149.095978 10633.84668 151.131317 3382.10083 152.540131 2795.715332 153.127136 49585.296875 160.063629 6758.456055 165.138199 5650.886719 166.141541 8034.991211 190.166809 2831.559082 200.149719 2724.74292 202.133301 40794.976562 210.185242 3515.290039 211.224976 5650.13623 214.165726 3380.439697 220.143997 29099.191406 238.127899 3355.932617 238.153961 10938.245117 252.104523 5144.602539 252.170883 9286.398438 270.117645 19770.542969 270.151794 25058.501953 270.178894 4334.050293 270.205078 48309.046875 270.229126 7377.777344 270.261078 81300.820312 270.314758 63685.316406 END IONS BEGIN IONS TITLE=CCMSLIB00016355236 PEPMASS=270.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCS)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2S/c1-10-5-4-7-14(2,3)11(10)9-15-12(6-8-18)13(16)17/h4-5,12,15,18H,6-9H2,1-3H3,(H,16,17)/t12-/m0/s1 INCHIAUX=DZCCCGXZWKFUME-LBPRGKRZSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355236 SCANS=12209 50.73394 51110.574219 53.039799 49554.613281 54.062309 41940.113281 55.05534 65361.894531 56.05035 102815.4375 57.070782 52627.0625 61.011471 231739.125 77.039261 82057.09375 79.054787 163852.28125 88.03981 1549702.5 90.037666 1096277.625 91.054672 428292.34375 92.551292 112967.4375 93.070389 2261187.5 100.039711 239119.0625 102.037552 4647088.5 102.044533 93111.914062 105.069809 272630.46875 107.0858 6703490.0 109.065239 166229.46875 118.032303 605147.25 119.085693 438199.53125 120.047821 307512.53125 120.09362 155128.03125 130.03212 263486.5 133.101425 79878.695312 134.027237 332487.40625 135.095276 537013.125 135.099594 379091.78125 135.116745 70516584.0 135.13382 423499.59375 135.138138 508097.5 135.144257 185325.109375 136.042511 3534067.5 137.096603 68857.96875 142.826233 56404.5 148.017807 74245.546875 148.042496 14020338.0 148.096237 62659.046875 248.737671 59826.703125 269.77066 48455.285156 270.125977 55313.671875 270.150604 292043.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016355237 PEPMASS=292.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](CCS)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C14H23NO2S/c1-10-5-4-7-14(2,3)11(10)9-15-12(6-8-18)13(16)17/h4-5,12,15,18H,6-9H2,1-3H3,(H,16,17)/t12-/m0/s1 INCHIAUX=DZCCCGXZWKFUME-LBPRGKRZSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355237 SCANS=12210 70.036858 2308.888672 75.026947 147845.453125 75.030823 2465.154785 79.054718 2286.079346 81.070168 2148.236572 85.065323 2693.279297 88.0214 4148.339844 92.053307 62480.625 92.553467 5106.590332 93.07029 14538.331055 95.060898 2617.683838 96.068802 4418.366211 97.070297 2189.955566 97.076424 45944.660156 104.053108 18215.431641 105.070923 2157.567383 107.085716 34368.574219 108.0578 2201.196289 109.068268 3841.419678 109.076202 164099.96875 109.083977 5351.924805 109.101433 4763.197754 111.044212 18153.943359 111.080917 2231.855713 116.033913 2545.978271 119.085587 5083.086426 121.101219 13000.5625 123.079613 7028.393066 124.086861 8165.443359 125.096184 4185.771973 126.102547 255612.15625 130.065033 28243.066406 131.068451 22686.294922 133.100784 19371.056641 135.081223 2706.733398 135.10611 5556.533691 135.116653 234412.9375 135.12735 5664.966309 136.086716 6496.287109 137.095261 4366.45166 137.132126 3340.492188 137.220123 2660.68335 137.848068 2279.011719 138.102386 607587.9375 139.111603 11222.287109 146.099762 12655.788086 148.111755 8205.480469 149.096436 7263.947266 150.104477 2961.550537 152.118286 3281.170898 156.076675 3454.11499 158.01059 3268.822021 158.024384 178574.296875 158.037735 5067.946289 160.111633 2870.531006 167.106735 7720.709961 169.985565 7670.827637 170.02449 34109.265625 176.142944 3012.994141 178.122375 7676.81543 192.148987 28213.597656 192.164871 2557.706055 196.132965 4849.928223 196.170349 2871.51709 198.070663 2733.324219 202.133881 7795.416016 215.166351 4741.606934 218.128525 74078.179688 218.14888 5203.599121 226.180923 2681.888428 242.163635 2765.634033 244.180206 84380.320312 244.20546 4472.029785 246.19664 2993.937012 248.212448 5755.899902 256.140076 2763.98291 256.180054 58396.367188 258.195496 16554.710938 260.130646 10198.194336 260.211456 39503.625 274.190796 69029.210938 274.249268 2572.623291 275.131439 3041.308594 292.132446 33087.808594 292.167084 9818.396484 292.201752 274954.71875 292.237579 112830.210938 292.265198 3868.103027 300.64801 2494.383301 END IONS BEGIN IONS TITLE=CCMSLIB00016355238 PEPMASS=167.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNN)C(C)(C)CC=C1 INCHI=InChI=1S/C10H18N2/c1-8-5-4-6-10(2,3)9(8)7-12-11/h4-5,12H,6-7,11H2,1-3H3 INCHIAUX=LMJUPMQUVRZDBB-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355238 SCANS=12211 55.055229 23723.1875 57.07048 26724.203125 67.055153 30769.607422 71.060867 36705.953125 75.026993 55913.945312 76.030411 30003.070312 78.387589 27357.726562 79.054863 77761.390625 81.07019 143628.21875 91.054497 142232.59375 92.553528 73257.15625 93.070282 617156.0 93.879951 27866.986328 94.065407 81860.703125 95.085793 80183.28125 96.081123 64406.527344 105.070213 100792.453125 107.073647 88107.117188 107.085747 2039947.0 107.093277 60313.382812 108.081108 93249.085938 109.065063 51958.105469 109.101334 73004.992188 119.085564 205685.671875 121.101257 394832.78125 122.09626 29631.443359 123.08062 241388.546875 123.116821 4020401.75 128.610336 29662.248047 133.101089 111535.609375 135.116669 12593699.0 135.138016 95413.34375 137.095718 176896.265625 138.117554 56456.097656 138.127533 894052.625 149.095825 36541.511719 149.106979 31644.109375 150.127625 738894.0 167.106079 101555.367188 167.117386 145128.109375 167.154037 7435930.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355239 PEPMASS=260.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN(C)CCc2c[nH]cn2)C(C)(C)CC=C1 INCHI=InChI=1S/C16H25N3/c1-13-6-5-8-16(2,3)15(13)11-19(4)9-7-14-10-17-12-18-14/h5-6,10,12H,7-9,11H2,1-4H3,(H,17,18) INCHIAUX=BCYMLPVYOPXZMX-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355239 SCANS=12212 51.023849 6205.927246 53.039669 6104.772461 54.034939 6957.080078 55.055149 29720.484375 56.050499 4982.98877 57.07074 18301.363281 58.9958 13804.050781 61.011318 8254.62793 61.800571 4661.029785 65.039398 5891.812012 66.581337 5152.53125 67.042664 12204.09375 67.055023 6473.399902 68.050041 33043.773438 69.070633 56124.917969 75.026993 24068.625 77.039169 16835.001953 79.054947 61560.074219 81.045464 18998.599609 81.070343 22336.621094 82.053413 17066.861328 82.065521 6830.548828 83.086189 111813.257812 86.990463 27828.714844 88.022331 71836.546875 90.037529 71113.046875 91.054367 98469.804688 91.059937 8298.798828 92.552353 30753.582031 93.070358 640728.4375 95.049942 15594.052734 95.060989 13903.213867 95.08567 15668.183594 96.068703 27186.794922 97.06987 10370.18457 97.076347 397934.78125 97.082863 12473.088867 97.101402 67333.78125 104.053093 17687.552734 105.001472 39872.949219 105.070297 86690.703125 105.075508 8383.848633 107.060661 21802.505859 107.085777 1743018.0 109.060471 34889.453125 109.064163 40787.433594 109.076263 5620437.0 109.091873 35447.238281 109.100998 13036.241211 109.110001 9004.935547 119.085953 111117.953125 120.093521 28741.519531 121.101082 14586.181641 122.028397 11502.233398 123.079353 84997.34375 123.116676 23942.992188 124.086746 29416.888672 126.055107 11815.355469 126.066063 27777.265625 126.077789 44680.867188 126.083237 150926.1875 126.087044 98657.34375 126.1026 20508910.0 126.117882 140361.109375 126.12191 144219.53125 126.127792 49420.757812 126.133293 31950.201172 126.144753 29234.033203 133.101135 23356.1875 134.026917 48703.550781 135.076126 21107.308594 135.089142 38742.144531 135.095139 114159.960938 135.099976 64965.765625 135.116745 15766847.0 135.133698 105027.914062 135.138123 99390.617188 135.163208 20213.712891 137.09584 25814.644531 138.060486 31594.375 138.067734 22903.763672 138.073944 51837.613281 138.080185 166681.46875 138.084595 106628.335938 138.102371 20668786.0 138.119965 134312.359375 138.124481 141274.453125 138.131256 46539.941406 138.137405 26620.830078 138.150497 24704.335938 142.160126 16328.138672 156.174454 180279.984375 164.144684 10320.206055 168.175125 33742.824219 173.136353 12992.875977 183.138214 15838.915039 214.162399 185271.421875 226.180588 9534.142578 242.157745 11575.444336 242.191635 10662.115234 260.139923 12969.938477 260.169708 535855.375 260.211609 2879434.0 260.232391 60611.457031 END IONS BEGIN IONS TITLE=CCMSLIB00016355240 PEPMASS=304.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](Cc2cncn2C)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H25N3O2/c1-12-6-5-7-17(2,3)14(12)10-19-15(16(21)22)8-13-9-18-11-20(13)4/h5-6,9,11,15,19H,7-8,10H2,1-4H3,(H,21,22)/t15-/m0/s1 INCHIAUX=MLAFBDVZKQKEBL-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355240 SCANS=12213 54.00729 80133.6875 57.52586 84107.171875 64.901192 99703.25 66.216919 101891.1875 67.509117 91720.515625 76.04924 146459.53125 80.454689 89233.664062 83.06076 690431.625 92.552498 287276.625 95.060997 131624.65625 96.068573 9775580.0 97.069977 235233.21875 97.076393 5904922.0 107.085876 274102.3125 109.076241 21128752.0 109.091728 129379.523438 110.063583 147815.03125 110.071472 4589963.0 110.082802 487195.40625 111.649071 99857.09375 123.116814 172458.3125 124.086937 26723744.0 125.070923 744320.5625 125.094742 24524602.0 126.102623 2959439.25 126.111526 224314.515625 131.117691 193565.265625 135.116577 1350470.125 136.086594 284030.90625 138.102371 7177327.5 139.110077 161693.078125 141.065781 389333.625 152.081512 407208.3125 153.065506 5200534.0 164.143127 496735.34375 165.089615 143526.375 170.062241 155265.390625 170.092102 29433916.0 180.076813 156164.296875 182.092072 3699519.25 195.332123 111298.304688 196.417709 116007.90625 204.149673 157762.34375 260.211609 7586098.0 286.190369 534096.0 304.127869 399992.3125 304.143311 266274.46875 304.201263 61323084.0 304.256958 240364.890625 304.273773 485934.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355241 PEPMASS=304.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Safranal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CN[C@@H](Cc2cncn2C)C(=O)O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H25N3O2/c1-12-6-5-7-17(2,3)14(12)10-19-15(16(21)22)8-13-9-18-11-20(13)4/h5-6,9,11,15,19H,7-8,10H2,1-4H3,(H,21,22)/t15-/m0/s1 INCHIAUX=MLAFBDVZKQKEBL-HNNXBMFYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355241 SCANS=12214 59.977451 9068.1875 71.026604 9500.201172 76.048927 12234.49707 83.060852 49148.082031 88.022141 45100.335938 92.548981 16843.197266 92.553757 16325.480469 93.070251 10784.037109 95.061172 27546.595703 96.068604 1042827.6875 96.074944 26823.369141 97.076439 250736.40625 107.086243 13855.573242 109.076286 1596086.875 110.06366 13270.416016 110.07151 550041.5 110.084084 37372.386719 122.027313 11613.370117 123.11689 65616.382812 124.086998 3589345.5 125.071022 60240.0625 125.094788 2425374.0 126.10273 309873.09375 134.027084 91646.367188 135.116791 177650.453125 136.086838 20369.388672 136.120132 24441.009766 138.102509 223369.0625 139.110474 19165.386719 141.065964 31440.205078 152.081573 42243.660156 153.05571 7664.606445 153.065659 510019.84375 164.143204 23748.361328 167.262451 10115.793945 170.062439 16011.234375 170.092178 3588626.75 180.076324 34323.847656 182.09256 94562.695312 182.10762 11579.515625 182.114578 10401.063477 204.147873 14957.799805 244.135849 23471.96875 248.138397 21897.65625 260.211792 620645.4375 267.348572 12948.132812 270.371338 10979.485352 286.190277 65823.257812 304.127838 36643.652344 304.144714 29154.123047 304.201355 6556546.0 304.256683 27494.931641 304.273956 52811.597656 END IONS BEGIN IONS TITLE=CCMSLIB00016355242 PEPMASS=226.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCC1=C(C)C=CCC1(C)C INCHI=InChI=1S/C13H23NS/c1-11-6-5-7-13(2,3)12(11)10-14-8-9-15-4/h5-6,14H,7-10H2,1-4H3 INCHIAUX=VCQUYZZWAWFWAW-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355242 SCANS=12215 61.01141 6505.655762 62.48888 4238.413086 65.354408 4981.464355 75.01828 9021.463867 75.027008 2023591.25 75.036003 14481.183594 77.039413 5975.635742 79.054947 12815.057617 85.516747 5342.213867 88.076279 60275.269531 91.054489 29284.076172 92.053421 138008.109375 92.05896 10050.47168 92.548973 9049.955078 92.55407 7118.191895 93.064331 7952.24707 93.070374 172265.0 95.085907 6263.53418 96.068558 7746.718262 101.107803 10335.978516 103.086967 24905.650391 104.053207 1940656.125 104.067818 15719.332031 104.090103 10598.640625 105.070312 23473.982422 107.080399 8487.197266 107.085831 447936.53125 109.101631 8014.858398 119.085938 22400.333984 121.101189 12423.536133 123.080421 22151.998047 125.096748 7030.193359 133.10144 14949.958984 135.089127 9754.003906 135.095612 26869.833984 135.099823 28961.345703 135.116776 4298344.0 135.134003 19199.208984 135.138458 31514.722656 136.119919 18931.0 137.095825 9419.833008 149.095917 35911.410156 151.059845 5372.074219 153.127258 6662.779297 166.12294 8572.133789 170.06282 6954.365234 181.068527 6587.299316 208.11525 10769.103516 226.126831 83024.484375 226.161682 88803.484375 226.18103 34326.964844 226.21756 11738.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016355243 PEPMASS=265.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCC1=C(C)C=CCC1(C)C INCHI=InChI=1S/C16H28N2O/c1-13-8-7-9-16(3,4)15(13)12-17-10-5-6-11-18-14(2)19/h7-8,17H,5-6,9-12H2,1-4H3,(H,18,19) INCHIAUX=ZPTMFKDHVDHALX-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355243 SCANS=12216 55.055168 61430.050781 56.050228 46549.320312 70.065826 124151.304688 70.275307 27670.869141 72.044991 228387.78125 72.081467 527458.875 72.085068 47770.164062 77.039719 48737.402344 79.054916 78839.53125 84.081322 3597127.0 91.054604 105518.984375 92.553307 80180.882812 93.070374 843124.8125 93.126381 33669.453125 97.076424 995477.0 98.073677 65194.570312 98.079681 421037.5625 98.29776 34135.570312 101.107567 57578.082031 105.070297 105927.851562 107.085747 2261878.0 107.093178 70545.070312 109.076202 371552.4375 110.079529 222740.90625 114.091507 10114601.0 119.085777 144715.234375 125.107468 210146.734375 131.117828 17584200.0 131.143845 58330.316406 131.154419 119891.585938 135.095367 249111.625 135.099564 165277.3125 135.116699 31324388.0 135.133804 183331.84375 135.138062 219218.203125 135.150238 59018.136719 136.120239 53629.8125 137.095718 38599.105469 139.095718 35379.445312 142.085175 50410.035156 143.094299 182812.453125 143.099884 93510.671875 143.117737 22519154.0 143.141312 133360.578125 143.154037 1718991.125 150.127701 269906.71875 168.174469 98768.507812 169.178284 177351.640625 185.282211 36702.953125 207.168747 103087.351562 263.229919 61489.621094 265.225586 1657800.75 265.246368 3451204.5 286.086609 38952.683594 END IONS BEGIN IONS TITLE=CCMSLIB00016355244 PEPMASS=265.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCC1=C(C)C=CCC1(C)C INCHI=InChI=1S/C16H28N2O/c1-13-8-7-9-16(3,4)15(13)12-17-10-5-6-11-18-14(2)19/h7-8,17H,5-6,9-12H2,1-4H3,(H,18,19) INCHIAUX=ZPTMFKDHVDHALX-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355244 SCANS=12217 64.832939 2158.325928 70.065903 3281.679443 72.044777 7194.030273 72.081528 23419.705078 79.054413 2840.470947 80.23645 2647.941406 84.076309 3107.029297 84.081352 109739.960938 85.084457 13408.814453 85.857697 2214.782227 87.147163 2289.42749 91.054688 11497.357422 92.551453 9972.256836 93.070381 51022.597656 94.073761 14103.071289 96.081253 24315.121094 97.076462 114173.210938 97.084167 12968.657227 98.060753 3343.38916 98.073639 6664.069824 98.079659 55800.382812 105.070236 7429.358398 107.074623 2933.965332 107.0858 148954.125 107.093277 4832.363281 108.089188 51299.625 109.076317 54967.585938 110.072823 3014.089111 110.079674 35511.875 114.091553 370434.28125 114.097557 6835.577148 114.108223 3034.14917 115.08802 4191.144043 115.094963 36863.292969 119.085541 11495.24707 125.107498 3755.888672 130.086197 94719.507812 131.080368 4447.710449 131.09024 53912.152344 131.096405 2697.225586 131.117844 692933.0625 131.138107 3314.293945 131.154022 4629.016113 132.12178 5653.569824 133.101181 2838.675049 135.089355 4606.144043 135.095322 11014.599609 135.099716 9128.901367 135.11673 1651602.5 135.13385 9969.12793 135.138046 12670.700195 136.120071 663472.8125 142.086166 143244.84375 143.089844 108627.328125 143.09848 3167.03833 143.117767 559315.9375 143.141617 3162.375488 143.154007 21848.201172 150.127563 4123.178223 154.150558 5399.15332 162.057785 3153.534668 168.174942 10481.746094 169.178268 27334.203125 173.128281 16398.712891 174.131958 28872.292969 188.147598 3762.844971 206.165924 8762.71875 207.168289 30948.998047 221.146286 3317.52832 247.19928 14330.484375 254.370163 2834.039795 263.231354 6806.744629 265.105316 3136.152344 265.15152 3751.76123 265.177063 4275.590332 265.247559 490812.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355245 PEPMASS=210.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Safranal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCO)C(C)(C)CC=C1 INCHI=InChI=1S/C13H23NO/c1-11-6-4-7-13(2,3)12(11)10-14-8-5-9-15/h4,6,14-15H,5,7-10H2,1-3H3 INCHIAUX=XIBLWKFQLHGMHG-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355245 SCANS=12218 56.539249 17776.707031 58.06596 130378.289062 61.291149 17347.625 70.06572 49536.328125 75.026878 30769.716797 76.076347 2275672.25 77.039207 24932.144531 79.054657 49732.109375 81.070419 100070.25 85.350143 22004.238281 87.092216 162565.515625 88.022087 279009.53125 88.07621 6717778.5 88.087334 37590.15625 88.095497 68666.132812 90.037743 46848.726562 91.054703 118594.273438 92.551613 57130.90625 93.070343 679168.1875 97.01104 54124.09375 97.076477 47377.976562 105.070221 190595.78125 107.080353 30599.826172 107.085747 2038613.75 109.076263 34093.734375 109.101418 25119.597656 116.070618 26183.365234 119.085587 522461.0625 120.093643 34327.171875 121.101143 202829.171875 123.026497 239157.921875 125.042023 27157.310547 131.08551 296320.4375 133.101135 392914.9375 135.089249 62940.925781 135.095459 178496.375 135.099792 155248.65625 135.11673 24463640.0 135.133972 121873.460938 135.138168 169937.5 135.149963 35236.820312 136.119858 33862.175781 137.041977 27213.169922 137.09581 32022.648438 143.118469 23513.494141 147.091248 23628.671875 150.049255 42801.554688 150.127533 65084.699219 151.13121 69792.992188 153.073517 27311.896484 154.067993 25556.523438 160.263474 24883.724609 160.526535 20981.998047 163.057175 104748.210938 165.044434 67793.796875 165.07309 7772009.5 167.088501 206471.375 169.122116 27837.818359 169.170456 31200.234375 181.103577 22213.355469 193.104172 192667.796875 210.098022 32120.009766 210.110718 38429.1875 210.130875 961039.3125 210.18399 769367.75 210.222839 47609.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016355246 PEPMASS=223.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Safranal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNCCCCN)C(C)(C)CC=C1 INCHI=InChI=1S/C14H26N2/c1-12-7-6-8-14(2,3)13(12)11-16-10-5-4-9-15/h6-7,16H,4-5,8-11,15H2,1-3H3 INCHIAUX=QULPWBLLJGTESY-UHFFFAOYSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355246 SCANS=12219 58.06604 46451.851562 66.912033 21841.402344 70.061996 26700.851562 70.065788 502481.71875 71.34671 21188.128906 72.081459 3753343.25 77.03949 36231.566406 78.037888 30885.876953 78.710037 26967.400391 79.05471 52069.925781 80.033531 52166.960938 84.070953 68765.023438 84.081322 9713083.0 89.107811 2820743.75 91.054764 105714.679688 92.551804 54028.359375 93.070282 697165.1875 93.07579 43249.953125 101.107658 5687459.0 105.07003 108337.5 107.078102 31525.806641 107.085747 2047372.625 109.065376 39556.253906 119.085411 116628.179688 120.093567 40129.660156 123.116577 33364.664062 126.771019 23307.53125 135.071381 39081.292969 135.089203 83222.117188 135.095459 228688.703125 135.099625 207761.046875 135.116699 31378240.0 135.133881 156439.921875 135.138214 212116.328125 135.156616 49542.996094 135.167297 28252.976562 137.097488 26079.59375 152.143433 61301.898438 206.189713 82542.96875 223.216431 4257695.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355247 PEPMASS=296.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Safranal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H25NO2S/c1-5-9-20-11-14(15(18)19)17-10-13-12(2)7-6-8-16(13,3)4/h5-7,14,17H,1,8-11H2,2-4H3,(H,18,19)/t14-/m0/s1 INCHIAUX=JSNKWZKMURJARU-AWEZNQCLSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:657 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355247 SCANS=12220 53.341148 7061.933594 53.842751 6247.929199 58.996071 8905.389648 61.14978 6017.069336 70.061943 16329.716797 70.065804 293302.53125 73.011322 907461.375 73.015617 18457.349609 79.054832 9142.342773 86.006401 22106.890625 86.990517 28142.376953 87.026787 86222.140625 88.022034 27451.601562 90.037781 15406.53125 91.054558 9698.337891 92.551048 25820.40625 93.07032 69781.132812 96.081177 12528.976562 97.07637 9829.258789 99.026733 28680.4375 102.037323 11016.463867 102.055344 95039.742188 104.016693 24063.056641 105.000847 29247.865234 107.085747 189739.21875 109.076347 21725.785156 114.091362 36972.1875 118.065247 21400.705078 119.015663 12405.389648 119.085579 10403.704102 123.117416 9405.186523 128.052765 255928.9375 128.062271 17750.048828 130.065155 38363.054688 130.086044 47410.402344 131.016266 10422.980469 131.117828 13945.749023 132.011246 693605.0625 135.116653 1583572.125 138.10173 13547.165039 140.070389 31931.507812 142.086227 103455.273438 145.007736 47859.605469 145.012466 29361.373047 145.03157 6193804.0 145.055176 43429.054688 145.062088 17859.542969 146.026718 10511.047852 146.0634 31047.957031 162.057922 68491.46875 173.128143 29205.703125 174.026337 43041.703125 174.05806 6150658.5 174.088806 41084.386719 190.960724 8340.779297 212.751923 11318.288086 238.086731 18759.318359 252.242142 19571.507812 278.220306 10435.378906 296.167908 62736.179688 296.196381 14938.285156 296.232544 70033.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016355248 PEPMASS=296.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Safranal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC1=C(C)C=CCC1(C)C)C(=O)O INCHI=InChI=1S/C16H25NO2S/c1-5-9-20-11-14(15(18)19)17-10-13-12(2)7-6-8-16(13,3)4/h5-7,14,17H,1,8-11H2,2-4H3,(H,18,19)/t14-/m0/s1 INCHIAUX=JSNKWZKMURJARU-AWEZNQCLSA-N PUBMED=Safranal_Amine_batch5_P5_B3.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355248 SCANS=12221 51.023979 10795.074219 53.03965 8928.356445 55.055191 11839.473633 57.04269 10756.990234 57.04557 221610.203125 57.070629 20308.318359 65.039383 14873.680664 69.070641 10409.158203 70.065857 138212.0 71.061073 7781.0625 73.01133 570119.6875 73.015572 13453.230469 74.006721 9300.714844 75.026848 8701.260742 77.039543 23631.189453 79.054832 39088.421875 81.070374 26603.617188 81.59304 5964.068359 84.081383 10863.84375 86.006653 14929.650391 86.990646 27567.992188 87.026756 63631.675781 88.02256 6494.234863 90.037621 53731.378906 91.05455 114620.382812 92.550117 22310.462891 93.064331 16557.046875 93.07032 480970.6875 93.076378 10644.669922 94.590561 7256.332031 95.049744 17452.949219 95.060631 8754.71582 95.08606 26637.316406 97.076477 14965.368164 99.027046 17546.925781 101.806679 6384.521973 102.05526 53963.804688 104.016953 15843.490234 105.00071 19168.417969 105.069878 84085.984375 107.085777 1457293.625 107.122833 6577.327637 109.064957 29645.808594 109.076218 29738.808594 109.101868 7804.848633 114.091667 15918.69043 117.070053 12738.792969 118.065247 2427745.5 119.016853 10343.423828 119.085648 125874.875 120.012169 6445.384766 120.093361 24359.050781 121.101097 41392.082031 123.116859 1004668.125 128.052887 104628.273438 128.720901 6598.575195 130.065094 4275072.0 130.085739 57672.265625 130.103134 6801.588379 131.016418 8140.133789 132.003143 8003.479492 132.011337 325575.65625 132.084061 8088.776855 133.033737 10008.837891 133.101089 25949.134766 135.070831 14262.589844 135.082962 18824.775391 135.089081 26382.482422 135.095154 95414.601562 135.099548 63190.769531 135.116714 14535227.0 135.133759 104155.078125 135.138016 117191.875 135.14418 40772.40625 135.156891 21995.927734 136.086792 33164.933594 136.111099 41638.261719 136.120514 25845.519531 137.095825 20065.322266 137.122864 12172.235352 137.132477 31672.732422 138.102234 9274.243164 138.127213 25728.537109 140.069855 15343.027344 142.085815 70659.617188 143.036926 57110.394531 145.00769 27866.236328 145.031677 4166774.0 145.055206 26293.203125 145.062057 9538.339844 145.075531 62689.0625 146.063217 10204.487305 147.116547 60032.183594 150.127563 50969.304688 152.143646 15090.282227 160.0634 141926.21875 161.066849 8870.220703 161.107986 7780.443848 162.05928 784634.25 162.10231 7609.484375 165.073105 118238.460938 167.154053 1177206.75 172.063278 206630.8125 173.066437 10750.588867 173.128723 12654.304688 174.058365 3011786.25 174.089096 15447.458008 174.099442 11341.908203 175.147018 11023.450195 179.153961 562193.125 185.08873 7139.662109 192.174545 76352.164062 205.169647 14862.862305 238.234909 15139.602539 240.10463 32009.847656 240.134216 6706.361328 250.161179 38516.242188 296.164246 304005.625 296.240387 12264.883789 END IONS BEGIN IONS TITLE=CCMSLIB00016355249 PEPMASS=118.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C)C(=O)O INCHI=InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8) INCHIAUX=DATPFTPVGIHCCM-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355249 SCANS=12222 51.878029 69059.5 52.312359 73947.84375 55.055038 109744.757812 72.065697 149030.875 72.070793 217577.9375 72.073174 613441.625 72.074867 394774.9375 72.08152 90573080.0 72.088203 561114.25 72.089844 718226.875 72.092232 230968.34375 81.590424 83845.828125 86.587303 91044.867188 92.191566 90876.304688 92.55394 156060.390625 100.075943 89921.359375 105.325981 90372.304688 118.086449 20654938.0 118.104073 152449.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016355250 PEPMASS=203.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-2-11-6(7(13)14)4-3-5-12-8(9)10/h6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12) INCHIAUX=BUVCJVSDXCCEOY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355250 SCANS=12223 55.89183 160184.359375 58.065979 551228.875 59.984638 207928.671875 60.04237 190197.609375 60.05648 13685429.0 60.061069 285103.6875 68.818466 177536.0 70.065857 5618231.5 70.069611 425784.65625 72.08149 2626241.25 75.02198 189468.453125 92.547913 291672.90625 92.553322 677328.6875 97.076447 1666061.0 98.060478 541075.5625 98.096863 46367704.0 100.105621 531540.8125 100.112457 30906274.0 112.087196 9865622.0 112.112358 404562.28125 112.434258 235532.453125 113.070961 1035660.125 114.102837 13064714.0 116.070839 3395140.0 125.107063 305740.59375 126.091553 477079.5 130.087021 327440.84375 130.08931 192387.84375 130.097458 13817240.0 139.967224 220267.0625 140.081696 554651.75 141.066116 279277.6875 142.133743 637366.3125 143.117615 1600718.0 144.078339 948642.0 144.082855 604522.375 144.101822 122435568.0 157.144882 3651537.5 158.078644 354724.34375 158.0923 16252161.0 158.105652 479971.53125 158.11731 817152.5 159.160431 632424.1875 169.096756 426138.125 185.139557 8153468.5 186.123657 5129140.0 203.150116 78232984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355251 PEPMASS=225.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-2-11-6(7(13)14)4-3-5-12-8(9)10/h6,11H,2-5H2,1H3,(H,13,14)(H4,9,10,12) INCHIAUX=BUVCJVSDXCCEOY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355251 SCANS=12224 57.262871 39499.796875 66.455833 46371.683594 66.589401 39427.402344 71.006172 42867.351562 71.806831 35764.609375 75.874069 42746.617188 79.016701 37313.578125 82.038017 48545.308594 92.047821 47977.753906 92.54921 99522.632812 92.554283 73101.984375 120.07856 562768.9375 121.025871 54710.390625 135.052887 72018.039062 135.369217 45294.847656 138.052368 310220.46875 150.063644 74870.75 152.079529 120343.117188 156.158218 41753.753906 162.063644 5486707.0 163.048294 73901.71875 163.084488 70968.671875 165.078735 55112.648438 165.099716 2799246.5 166.083755 14392068.0 180.057755 91481.820312 180.074188 3499162.5 180.090805 77779.203125 183.110519 236853.046875 190.094879 51422.171875 207.121521 8398888.0 208.105667 575051.75 225.132004 8083318.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355252 PEPMASS=203.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-2-11-8(10)12-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12) INCHIAUX=ACYCISZIFHPQCU-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355252 SCANS=12225 55.89183 160184.359375 58.065979 551228.875 59.984638 207928.671875 60.04237 190197.609375 60.05648 13685429.0 60.061069 285103.6875 68.818466 177536.0 70.065857 5618231.5 70.069611 425784.65625 72.08149 2626241.25 75.02198 189468.453125 92.547913 291672.90625 92.553322 677328.6875 97.076447 1666061.0 98.060478 541075.5625 98.096863 46367704.0 100.105621 531540.8125 100.112457 30906274.0 112.087196 9865622.0 112.112358 404562.28125 112.434258 235532.453125 113.070961 1035660.125 114.102837 13064714.0 116.070839 3395140.0 125.107063 305740.59375 126.091553 477079.5 130.087021 327440.84375 130.08931 192387.84375 130.097458 13817240.0 139.967224 220267.0625 140.081696 554651.75 141.066116 279277.6875 142.133743 637366.3125 143.117615 1600718.0 144.078339 948642.0 144.082855 604522.375 144.101822 122435568.0 157.144882 3651537.5 158.078644 354724.34375 158.0923 16252161.0 158.105652 479971.53125 158.11731 817152.5 159.160431 632424.1875 169.096756 426138.125 185.139557 8153468.5 186.123657 5129140.0 203.150116 78232984.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355253 PEPMASS=225.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N4O2/c1-2-11-8(10)12-5-3-4-6(9)7(13)14/h6H,2-5,9H2,1H3,(H,13,14)(H3,10,11,12) INCHIAUX=ACYCISZIFHPQCU-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355253 SCANS=12226 57.262871 39499.796875 66.455833 46371.683594 66.589401 39427.402344 71.006172 42867.351562 71.806831 35764.609375 75.874069 42746.617188 79.016701 37313.578125 82.038017 48545.308594 92.047821 47977.753906 92.54921 99522.632812 92.554283 73101.984375 120.07856 562768.9375 121.025871 54710.390625 135.052887 72018.039062 135.369217 45294.847656 138.052368 310220.46875 150.063644 74870.75 152.079529 120343.117188 156.158218 41753.753906 162.063644 5486707.0 163.048294 73901.71875 163.084488 70968.671875 165.078735 55112.648438 165.099716 2799246.5 166.083755 14392068.0 180.057755 91481.820312 180.074188 3499162.5 180.090805 77779.203125 183.110519 236853.046875 190.094879 51422.171875 207.121521 8398888.0 208.105667 575051.75 225.132004 8083318.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355254 PEPMASS=161.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11) INCHIAUX=OLNLSTNFRUFTLM-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355254 SCANS=12227 55.32196 30443.298828 56.05032 684810.8125 56.19809 33727.464844 60.045238 613428.875 66.088753 38261.597656 72.081673 35428.941406 74.024429 32585.941406 90.181534 39414.667969 92.54892 48950.308594 92.553757 54652.253906 97.440231 34943.738281 98.060463 908087.8125 102.041061 190331.515625 102.043907 80533.148438 102.055313 27223324.0 102.073486 68882.398438 115.086777 6471108.0 115.130928 84085.429688 116.070618 167125.734375 116.81572 38352.164062 118.103722 39466.789062 126.054657 43524.640625 135.521225 51160.933594 144.065414 4069595.75 144.074036 64773.113281 144.077606 48087.671875 161.063965 55603.917969 161.091858 7247562.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355255 PEPMASS=183.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C6H12N2O3/c1-2-8-4(6(10)11)3-5(7)9/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11) INCHIAUX=OLNLSTNFRUFTLM-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355255 SCANS=12228 55.83606 22859.501953 62.56805 27551.302734 67.581909 23709.634766 78.263382 22792.871094 80.047691 123750.914062 80.266243 26685.560547 81.450943 25837.927734 82.027077 55467.785156 90.157562 24540.919922 92.058189 24150.486328 92.55278 49433.085938 94.06324 93792.734375 110.021622 57838.066406 120.052567 70805.546875 120.989693 173746.375 123.044113 65987.679688 124.03698 6279233.5 124.046127 163142.34375 136.07579 60754.191406 137.069214 48748.828125 137.078964 621141.75 138.000366 39274.445312 138.016052 2297566.0 138.052567 178236.4375 139.084198 52984.421875 142.04744 33942.277344 148.036285 81430.523438 148.047318 125516.882812 165.064087 35151.894531 166.058075 416534.125 170.111359 29205.435547 183.073776 3734343.5 195.490128 33355.222656 END IONS BEGIN IONS TITLE=CCMSLIB00016355256 PEPMASS=162.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C6H11NO4/c1-2-7-4(6(10)11)3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11) INCHIAUX=DRMDGQXVYQXMFW-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355256 SCANS=12229 56.050259 18818.267578 62.625332 1499.99707 64.081253 1735.49585 70.065948 9047.145508 71.069298 8564.785156 71.814377 1665.908325 72.081467 3002.381592 74.024498 1614.311768 74.060883 2978.106689 78.744827 1689.893677 82.924004 1789.515991 89.042358 4960.108398 92.548851 2141.661377 92.553917 3795.239502 98.060478 51118.035156 98.096832 11291.894531 99.093903 4468.191406 99.100143 34708.222656 102.041321 5433.861816 102.055344 832319.75 102.073433 2333.492188 102.091133 2140.495117 103.058746 4385.860352 114.128014 7667.486816 116.070801 392688.53125 116.107071 23469.585938 116.134773 4939.326172 117.074829 15460.318359 118.086403 3915.808838 126.092293 2323.771973 133.088577 4015.740479 144.065338 6071.719238 144.101837 37130.320312 144.120239 11345.487305 145.087036 2054.038086 145.105408 71852.773438 162.052475 7537.161133 162.075928 311152.59375 162.11232 43528.261719 162.129349 13576.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016355257 PEPMASS=176.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4/c1-2-8-5(7(11)12)3-4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=BIAZEQPYCCADLD-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355257 SCANS=12230 51.784859 26050.009766 56.05048 43777.324219 70.58654 27297.349609 83.357643 34500.632812 84.044937 793881.1875 84.081291 217247.28125 85.028931 508811.15625 92.552834 66195.078125 102.055069 35818.84375 102.092987 29158.228516 103.038963 31617.578125 112.075943 12917963.0 116.07029 54460.746094 130.050034 203718.28125 130.086243 16378222.0 130.106201 96784.140625 130.123367 68284.398438 131.03392 494524.09375 132.102005 79108.164062 148.095261 83403.804688 158.081039 7546324.5 158.116043 162354.953125 176.060059 95998.171875 176.091568 14092846.0 176.126053 232822.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016355258 PEPMASS=175.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-2-9-5(7(11)12)3-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=NFBZBPFIZMLQLO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355258 SCANS=12231 56.050259 60422.683594 56.052071 5279.919922 57.05825 7623.14209 58.066059 7403.233887 60.045181 42996.90625 63.230869 6074.467285 72.081367 25121.376953 73.084793 8721.375 79.852028 6741.678711 86.060623 13973.566406 86.096817 54022.765625 88.039803 12979.729492 92.104683 7734.619629 92.550331 15733.083008 98.060478 75879.242188 100.112259 8488.251953 101.006157 10249.332031 102.008881 8651.0 102.055161 38328.769531 112.112221 36100.726562 113.115677 31501.492188 115.086807 575689.25 115.131149 11239.450195 116.049393 11930.50293 116.053497 47347.65625 116.05751 38173.324219 116.070808 7109135.5 116.084282 29650.291016 116.087914 48493.480469 116.106903 15836.393555 116.135017 9385.099609 118.086441 14815.865234 126.055191 9453.429688 129.110367 10641.091797 129.119461 19570.404297 129.146759 66086.289062 130.086243 90668.070312 130.113678 9640.208008 130.122574 19527.783203 146.099655 99525.484375 147.103165 638175.0625 157.114166 18552.128906 158.070999 7111.159668 158.081055 383010.375 158.094254 14273.178711 159.125671 6630.960938 160.052521 9013.110352 168.089233 8548.760742 175.096649 443736.5 175.108002 801602.0625 175.143723 73955.007812 175.152908 48422.019531 175.170456 136831.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016355259 PEPMASS=175.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-2-9-5(7(11)12)3-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=NFBZBPFIZMLQLO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355259 SCANS=12232 53.482128 77822.226562 53.639179 67381.96875 63.409351 74774.976562 66.608253 71971.742188 73.424171 85550.5 75.570427 74910.28125 84.044991 2184581.0 84.04969 169033.96875 84.081322 641516.3125 85.029099 722044.6875 90.33622 71692.273438 92.550278 207767.984375 102.055397 991894.1875 107.215591 79837.195312 112.040359 141548.5 112.075981 42946212.0 112.091873 261630.671875 122.548866 88431.820312 129.10231 14536708.0 130.029938 127413.507812 130.049911 30748556.0 130.08638 1661857.375 157.096466 101062.796875 158.053894 463445.03125 158.059662 329021.59375 158.08107 68935416.0 158.107864 518086.0625 171.855438 115527.5625 175.10762 19462398.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355260 PEPMASS=197.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O3/c1-2-9-5(7(11)12)3-4-6(8)10/h5,9H,2-4H2,1H3,(H2,8,10)(H,11,12) INCHIAUX=NFBZBPFIZMLQLO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355260 SCANS=12233 50.054661 36497.632812 56.776852 37123.242188 65.939117 44699.699219 92.551117 130714.1875 101.412537 46357.25 124.037033 921387.0 125.320663 47807.984375 130.69072 44827.324219 135.089264 333381.0625 142.940216 43926.902344 152.031662 409978.0 152.068161 64181.4375 153.099518 101292.554688 179.046432 172055.453125 179.078934 22447502.0 180.062912 3998751.75 197.089569 4473373.0 198.073273 182681.71875 208.56691 54885.046875 219.728683 50256.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355261 PEPMASS=104.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(=O)O INCHI=InChI=1S/C4H9NO2/c1-2-5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7) INCHIAUX=YPIGGYHFMKJNKV-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355261 SCANS=12234 58.05341 1790.636719 58.06007 9584.070312 58.06599 1438745.375 58.070728 3922.814209 58.072079 10891.580078 58.077148 1894.506104 61.011551 1588.192017 62.01767 1597.249512 62.700378 1333.060181 63.831791 1556.056763 66.250977 1287.143555 67.555603 1446.846558 86.096947 4831.729004 91.469566 1618.883423 92.552017 4805.962891 104.070953 497862.46875 104.08535 3740.622559 104.107132 3119.770996 END IONS BEGIN IONS TITLE=CCMSLIB00016355262 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-4-10-5-7(12)11-8(6(2)3)9(13)14/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1 INCHIAUX=CVVURPQDYKTEMG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1092 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355262 SCANS=12235 50.70034 1401.145386 58.065979 451694.0625 72.081459 36108.515625 75.785912 1874.220581 79.877029 1899.040771 79.899857 1794.160889 80.28933 1903.348267 84.081329 4880.521484 86.09697 3671.894775 89.362762 1651.44873 92.550423 5991.995117 98.096313 5678.668457 100.075706 7870.124512 100.111977 5463.672852 101.079117 6288.92627 112.076118 2265.767578 112.11232 89276.96875 114.127983 24817.054688 115.130814 5640.707031 115.341347 1891.594727 116.134193 4931.401855 117.073898 2130.533691 118.086403 125222.71875 118.098633 3268.292725 125.114799 5701.59375 128.070679 63892.984375 128.080627 11871.429688 129.074112 95350.351562 129.084656 2075.132568 129.087219 2090.545898 130.063644 1931.856567 130.08551 2348.621338 130.12265 9123.817383 139.070618 1749.473145 140.106064 2621.257812 144.079651 1991.122192 144.101822 10457.225586 150.802841 1936.870605 156.137558 2951.908936 157.132767 66576.867188 158.117401 186954.953125 158.136032 3869.378174 159.119614 2926.759033 162.138641 11381.128906 162.150146 2657.159912 167.153275 3355.566162 170.117004 4098.432617 170.981537 2068.574951 171.120651 42063.164062 185.104828 5939.24707 185.123825 2397.27417 185.163544 3516.634521 195.412277 2111.388184 203.13736 353218.1875 203.173996 52474.832031 203.189606 3940.474854 214.072754 2792.12207 END IONS BEGIN IONS TITLE=CCMSLIB00016355263 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-4-10-5-7(12)11-8(6(2)3)9(13)14/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1 INCHIAUX=CVVURPQDYKTEMG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355263 SCANS=12236 57.97694 3145.086182 58.05999 5089.984375 58.06599 907545.3125 70.370567 3551.651123 72.081497 76351.1875 72.085159 2763.852051 74.096893 7341.865723 84.081306 13159.708008 86.097 26060.373047 87.536713 4891.121094 92.553612 12557.730469 98.096931 28038.201172 100.075974 6688.880859 100.112312 23125.623047 101.079567 5033.36377 106.248177 4311.972656 112.112328 120618.429688 114.12793 19837.972656 116.070801 8365.05957 118.086433 285768.1875 118.09288 5175.915039 128.070862 40677.023438 128.080887 8140.017578 129.074005 73160.757812 130.04953 12138.091797 130.086075 14293.548828 130.12262 145487.265625 134.208008 4054.045898 143.117569 26593.802734 144.064941 12277.537109 144.077988 5066.846191 144.101776 558024.375 144.111176 8012.366211 144.137939 9854.081055 151.748383 4232.772461 157.13327 169351.0 158.082153 5138.197266 158.096375 6724.202148 158.117416 353155.21875 158.128677 4719.621094 158.136337 6036.166016 158.152969 5123.294434 167.153244 5418.705566 170.117691 5057.342773 171.120636 23250.09375 185.106934 10288.583008 185.127716 6662.296875 185.144226 4369.294922 185.164566 7932.337891 186.148178 4540.306641 203.138336 951770.875 203.173798 96529.617188 203.211197 19211.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016355264 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-4-10-5-7(12)11-8(6(2)3)9(13)14/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1 INCHIAUX=CVVURPQDYKTEMG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355264 SCANS=12237 58.06596 333332.75 72.081482 30736.832031 73.178436 1781.803345 86.060471 2199.5896 86.096992 2129.034912 96.182877 1977.538452 98.096542 2878.54834 100.075813 3472.836426 104.059967 1711.625 109.055969 2016.965576 109.307449 1879.657715 110.874802 2154.781006 112.112411 13139.785156 114.127777 4387.39209 118.086357 96040.148438 118.094933 3252.445801 127.843803 2014.64209 128.070251 23952.460938 128.081329 42035.425781 129.065735 2979.889404 129.07402 35075.132812 130.086121 11197.149414 130.121338 3211.32666 131.081818 1991.216675 131.089661 16287.896484 144.101227 8097.465332 157.11998 2306.868408 157.133026 52784.488281 158.05899 1962.355469 158.080383 1882.888184 158.095581 2149.805908 158.117325 39559.535156 171.120911 13823.976562 175.115723 8850.901367 179.419907 1984.289673 203.137878 288618.25 203.173248 14211.15918 214.361572 1752.633423 END IONS BEGIN IONS TITLE=CCMSLIB00016355265 PEPMASS=203.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-4-10-5-7(12)11-8(6(2)3)9(13)14/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1 INCHIAUX=CVVURPQDYKTEMG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355265 SCANS=12238 50.7841 9016.149414 56.05048 5144.973633 58.066002 32972.566406 58.521912 4693.302734 59.769772 4481.615723 64.487793 4513.407227 70.376007 3736.128906 72.081558 6704.43457 74.09716 614224.9375 74.100357 10147.569336 74.101624 10944.258789 77.349991 4371.695801 84.044937 54639.835938 85.028954 73677.3125 92.548637 4488.161133 92.553467 8514.225586 95.013428 6723.592773 98.096901 62449.230469 102.049133 8974.410156 102.055397 120172.765625 102.061096 2997.634277 112.039726 27104.537109 112.075989 180411.5 112.082153 2730.702881 112.112373 274233.34375 113.023827 8180.949219 116.07106 5231.322754 129.335617 5869.174805 130.029678 22738.570312 130.049927 4005936.75 130.070358 27555.601562 130.075562 8640.026367 130.087067 20414.457031 130.121918 7053.157227 140.106781 9321.448242 144.101685 14654.737305 151.51738 4559.992188 157.075729 9492.982422 157.133484 2391685.5 157.16011 15227.953125 157.16777 7546.826172 158.081085 882564.3125 158.117355 270567.875 158.128036 3611.91626 160.947449 5305.772461 162.021988 14999.928711 162.050003 2100465.5 162.071335 8369.484375 162.078125 16144.338867 180.058807 5294.752441 186.112335 1020897.6875 186.147125 9687.165039 203.077835 5335.151367 203.086929 7831.688965 203.138901 2733730.75 203.170395 25906.925781 203.176865 21213.287109 END IONS BEGIN IONS TITLE=CCMSLIB00016355266 PEPMASS=203.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-4-10-5-7(12)11-8(6(2)3)9(13)14/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1 INCHIAUX=CVVURPQDYKTEMG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355266 SCANS=12239 58.063351 4096.174805 58.065971 43176.238281 60.053379 4985.164551 60.056469 117528.046875 66.070129 2006.916748 68.160011 1834.466919 70.065857 43026.386719 72.081497 18563.142578 74.097076 10139.635742 84.081253 27716.005859 92.548798 2604.793213 92.553802 3008.427979 97.076691 13146.452148 98.060677 5493.925293 98.09684 381859.5 98.110291 3023.136719 100.105598 4722.901367 100.112457 259177.703125 102.055222 4899.721191 110.682373 2450.163818 112.076111 2656.838867 112.087227 91378.453125 112.112328 439385.0625 113.07122 9861.75293 114.102814 121063.796875 114.109093 1762.479614 114.127937 63829.273438 114.135887 3397.134277 116.070602 22013.460938 116.50489 2127.066406 125.107933 2749.139893 126.0914 4017.596924 130.050018 12733.757812 130.086426 22591.75 130.097397 115966.953125 130.122467 47896.148438 140.081207 3816.674072 140.106613 8993.205078 140.38269 2397.835205 142.133347 6058.13916 143.117783 11517.27832 144.079514 5474.055664 144.083008 7977.575684 144.101791 1063762.5 156.571472 2209.441895 157.132996 11920.665039 157.144653 25819.945312 157.169312 6452.10498 158.082382 5152.25 158.092484 126448.9375 158.117386 899834.75 158.15329 10050.114258 159.160522 6249.83252 167.154175 16576.861328 175.133804 3272.763916 185.122589 2295.905518 185.139465 75163.460938 185.163818 13063.105469 186.12413 39872.609375 186.148926 4321.022949 187.107483 2733.321289 187.659027 2500.378174 203.149963 687826.0 203.174866 281400.375 203.190399 6559.319824 203.213928 3031.365479 END IONS BEGIN IONS TITLE=CCMSLIB00016355267 PEPMASS=225.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C9H18N2O3/c1-4-10-5-7(12)11-8(6(2)3)9(13)14/h6,8,10H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t8-/m0/s1 INCHIAUX=CVVURPQDYKTEMG-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355267 SCANS=12240 56.279549 3325.035889 62.337891 1946.155151 69.117706 1868.692505 81.019363 5210.714844 83.803452 2133.437256 84.79689 2222.283936 86.09716 4075.946289 92.553108 2783.299805 97.908813 1951.333374 106.026703 30539.640625 107.049583 2382.547119 114.12825 3093.13208 121.064194 2264.610596 123.052963 3861.005371 124.037003 419101.8125 126.570374 2637.620117 131.329285 2237.032471 134.021469 4175.463379 138.375381 2252.222412 140.068039 6019.34082 140.925583 2288.584229 151.083908 7310.665527 152.031723 382836.34375 153.09967 8035.943848 157.133209 10640.793945 162.022263 8882.089844 162.049988 1109145.625 162.078323 7733.785645 163.053207 15188.695312 164.104706 4862.53125 166.083939 5109.085938 167.136658 2624.569336 168.068512 5135.072266 179.08075 2403.894043 179.11525 115888.804688 180.061554 4223.438965 180.099289 45646.972656 181.130829 54767.15625 184.094345 19544.703125 187.217072 6823.592773 187.770691 2086.445312 196.845535 2343.492432 196.99968 2040.959229 207.110062 9055.520508 223.143829 2284.978271 225.075531 7637.227539 225.120728 1363762.75 225.145096 4379.964844 226.682602 2072.895752 END IONS BEGIN IONS TITLE=CCMSLIB00016355268 PEPMASS=184.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C8H13N3O2/c1-2-10-7(8(12)13)3-6-4-9-5-11-6/h4-5,7,10H,2-3H2,1H3,(H,9,11)(H,12,13) INCHIAUX=GOJNPUFEMFOJBT-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355268 SCANS=12241 52.09726 1428.013916 53.29554 1409.358398 55.05492 1644.817505 56.848221 1458.879395 58.06599 11783.461914 69.964149 1567.39856 77.522102 1595.3927 82.05323 3602.364502 83.060944 87911.15625 92.551559 3452.575684 95.060806 71572.039062 102.055107 1798.585938 109.063423 9426.161133 110.071381 2822.718262 111.092033 3546.56543 113.236031 2006.402954 116.070709 2156.30835 120.022278 1718.567993 121.076103 5444.084961 129.101913 2439.432129 136.213074 1709.319092 138.080521 5691.958496 138.102448 848227.8125 138.999695 2178.704102 140.118225 18163.671875 143.48349 2032.61145 145.170471 2350.572754 155.527725 2048.995605 166.097153 3659.134277 184.05899 3754.26709 184.108032 255334.421875 184.133881 7613.677734 184.146408 1954.170044 184.181076 2624.293213 184.206238 18323.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016355269 PEPMASS=184.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C8H13N3O2/c1-2-10-7(8(12)13)3-6-4-9-5-11-6/h4-5,7,10H,2-3H2,1H3,(H,9,11)(H,12,13) INCHIAUX=GOJNPUFEMFOJBT-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355269 SCANS=12242 55.14423 17076.675781 56.050671 19244.984375 56.30579 17628.851562 58.066021 237348.703125 59.13533 15577.069336 74.665077 17407.189453 79.060043 17366.105469 82.052902 132095.875 83.060966 2459374.75 88.446587 19991.759766 92.550751 43027.65625 95.060837 1979437.875 100.112061 20997.310547 102.05526 81224.171875 109.063683 214703.109375 110.071831 109949.992188 111.055634 31294.134766 111.092033 61078.851562 111.39724 18735.808594 121.076263 157406.421875 138.080399 179041.671875 138.0849 171175.640625 138.102478 23736664.0 138.12027 89683.109375 138.12468 153603.296875 138.131058 70569.179688 138.149689 30857.037109 139.049927 30820.324219 140.118042 594100.375 140.129166 30529.619141 150.462723 23362.931641 166.09761 115347.695312 184.073837 60072.933594 184.107895 7495537.0 184.141785 54933.457031 184.180084 21507.525391 END IONS BEGIN IONS TITLE=CCMSLIB00016355270 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C8H17NO2/c1-4-6(3)7(8(10)11)9-5-2/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7-/m0/s1 INCHIAUX=CPDIYSDSKGPIFR-BQBZGAKWSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:320 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355270 SCANS=12243 58.06596 507905.15625 69.070641 836593.9375 70.066063 244362.296875 72.081451 240903.734375 84.081612 114627.304688 85.089302 102529.140625 86.096817 310650.25 89.981499 61331.792969 92.552597 172943.234375 98.09671 196089.265625 111.706253 82804.421875 112.112396 112241.585938 113.542862 67293.734375 114.087898 88695.734375 114.096817 133700.140625 114.111221 638467.875 114.114838 432251.1875 114.127937 100660896.0 114.14106 638664.8125 114.144768 640599.875 114.149246 289158.4375 114.15377 110139.90625 114.163803 122595.96875 114.717743 75686.148438 123.560623 77530.359375 127.563957 63960.253906 132.084152 2245470.25 132.091385 46123.609375 132.094223 75593.242188 142.122131 90934.414062 160.066681 48565.261719 160.079025 1777640.75 160.133011 24839482.0 160.160553 156364.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016355271 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C8H17NO2/c1-4-6(3)7(8(10)11)9-5-2/h6-7,9H,4-5H2,1-3H3,(H,10,11)/t6-,7-/m0/s1 INCHIAUX=CPDIYSDSKGPIFR-BQBZGAKWSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1121 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355271 SCANS=12244 54.569481 511791.5625 58.065948 3292845.0 63.802631 591371.75 69.070633 4214337.5 70.065826 943936.0625 72.081467 791500.75 80.202873 585155.8125 86.097076 1180113.125 92.554283 1712836.0 114.127968 390023104.0 114.144341 2317494.75 160.133072 88608208.0 173.621979 746547.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355272 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-10-7(8(11)12)5-3-4-6-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=PVPFJQSVZPTWMY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355272 SCANS=12245 55.05534 16182.783203 56.050419 30313.373047 60.053398 29407.294922 60.056469 468105.9375 69.070648 21174.894531 70.065903 791389.6875 72.081429 56286.976562 82.390808 17527.646484 84.081383 5740168.0 85.065193 38060.375 86.097191 77180.476562 92.549927 76666.789062 95.049789 42803.851562 102.055 18453.748047 102.09198 43908.1875 112.076347 199119.078125 112.087128 151467.421875 112.112358 6366007.0 113.059837 25395.324219 113.071602 21851.4375 114.102898 52266.527344 114.12812 26341.605469 115.087227 35007.976562 116.070824 1485373.375 129.102173 22626.207031 129.138657 142240.4375 130.078232 52218.023438 130.086426 3596995.5 130.097382 582849.6875 130.122635 457255.53125 139.122986 81056.242188 140.106659 24695.404297 141.065887 23371.285156 144.102188 51569.132812 147.102921 32593.25 157.1082 147038.140625 157.133392 622658.875 158.081543 75823.039062 158.092545 735415.0625 158.106873 96630.0625 158.117447 9524285.0 175.086945 27997.773438 175.095703 43861.710938 175.106384 64710.054688 175.119156 3571202.0 175.143631 3377483.25 175.176453 26991.806641 END IONS BEGIN IONS TITLE=CCMSLIB00016355273 PEPMASS=197.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCCCN)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-10-7(8(11)12)5-3-4-6-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=PVPFJQSVZPTWMY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355273 SCANS=12246 81.024643 5187.812012 82.038116 9220.348633 88.027428 5422.095215 92.550423 9100.65625 105.383423 5251.282715 110.796677 5676.247559 111.984489 8888.464844 123.024521 6419.743164 132.958099 13411.366211 137.068405 107676.835938 138.042953 4556.591309 138.05246 148304.140625 140.283676 5884.476562 150.968307 18826.785156 151.120743 11018.541992 152.056412 11409.876953 152.068161 147670.25 155.97438 22890.816406 162.063461 44496.640625 173.98497 35813.277344 179.090439 310318.71875 179.113144 36936.222656 180.074539 107417.640625 180.099045 64599.890625 186.738541 6577.222168 197.087128 9031.087891 197.101624 64238.0 197.125946 1766875.5 197.200958 16888.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016355274 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-10-6-4-3-5-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=PJWAKMZYPDSMFR-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355274 SCANS=12247 55.05534 16182.783203 56.050419 30313.373047 60.053398 29407.294922 60.056469 468105.9375 69.070648 21174.894531 70.065903 791389.6875 72.081429 56286.976562 82.390808 17527.646484 84.081383 5740168.0 85.065193 38060.375 86.097191 77180.476562 92.549927 76666.789062 95.049789 42803.851562 102.055 18453.748047 102.09198 43908.1875 112.076347 199119.078125 112.087128 151467.421875 112.112358 6366007.0 113.059837 25395.324219 113.071602 21851.4375 114.102898 52266.527344 114.12812 26341.605469 115.087227 35007.976562 116.070824 1485373.375 129.102173 22626.207031 129.138657 142240.4375 130.078232 52218.023438 130.086426 3596995.5 130.097382 582849.6875 130.122635 457255.53125 139.122986 81056.242188 140.106659 24695.404297 141.065887 23371.285156 144.102188 51569.132812 147.102921 32593.25 157.1082 147038.140625 157.133392 622658.875 158.081543 75823.039062 158.092545 735415.0625 158.106873 96630.0625 158.117447 9524285.0 175.086945 27997.773438 175.095703 43861.710938 175.106384 64710.054688 175.119156 3571202.0 175.143631 3377483.25 175.176453 26991.806641 END IONS BEGIN IONS TITLE=CCMSLIB00016355275 PEPMASS=197.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O2/c1-2-10-6-4-3-5-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=PJWAKMZYPDSMFR-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1549 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355275 SCANS=12248 81.024643 5187.812012 82.038116 9220.348633 88.027428 5422.095215 92.550423 9100.65625 105.383423 5251.282715 110.796677 5676.247559 111.984489 8888.464844 123.024521 6419.743164 132.958099 13411.366211 137.068405 107676.835938 138.042953 4556.591309 138.05246 148304.140625 140.283676 5884.476562 150.968307 18826.785156 151.120743 11018.541992 152.056412 11409.876953 152.068161 147670.25 155.97438 22890.816406 162.063461 44496.640625 173.98497 35813.277344 179.090439 310318.71875 179.113144 36936.222656 180.074539 107417.640625 180.099045 64599.890625 186.738541 6577.222168 197.087128 9031.087891 197.101624 64238.0 197.125946 1766875.5 197.200958 16888.435547 END IONS BEGIN IONS TITLE=CCMSLIB00016355276 PEPMASS=178.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-3-8-6(7(9)10)4-5-11-2/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1 INCHIAUX=CJAUUNYSILCIDO-LURJTMIESA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355276 SCANS=12249 56.05043 15262.859375 58.066021 15079.09082 58.99577 32518.294922 61.00832 7667.926758 61.011391 114366.242188 61.014339 8291.411133 66.761269 4262.462891 67.054573 5165.284668 72.08168 4079.787842 74.097137 360386.90625 74.10041 4148.064453 74.990723 4817.373535 84.081352 1101715.875 85.028961 29006.714844 86.096977 79272.390625 86.990417 114027.945312 87.026817 136880.5 87.032227 5718.129883 89.042473 5097.566406 92.547974 11199.612305 92.554329 21577.470703 101.849426 5121.596191 102.055298 121093.21875 102.061279 3705.208008 102.091583 19028.957031 103.058907 5888.463867 104.060043 11600.299805 104.993713 10365.943359 105.000793 188698.765625 105.006531 3634.776367 105.037422 29455.085938 105.070267 31463.644531 106.068573 39462.226562 112.075813 14547.025391 118.068558 86895.578125 122.027039 21527.601562 130.086243 761628.75 132.063385 18010.669922 132.06749 11585.708984 132.084106 2908626.25 132.104568 21303.054688 132.110428 7906.325684 132.129395 5638.711914 133.00502 6367.760742 133.010834 17377.568359 133.031708 3110824.0 133.047684 18091.919922 133.052551 22860.783203 144.101837 83341.414062 146.106995 4623.180664 150.03833 9196.151367 162.045761 4943.330078 178.048203 5877.795898 178.057205 12857.977539 178.089417 2615095.25 178.101273 48467.546875 178.114227 11593.753906 178.12149 16299.914062 178.132233 18916.326172 178.158295 31311.650391 185.076859 4823.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016355277 PEPMASS=178.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-3-8-6(7(9)10)4-5-11-2/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1 INCHIAUX=CJAUUNYSILCIDO-LURJTMIESA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355277 SCANS=12250 54.034851 30469.478516 56.050579 305344.125 56.12011 29487.097656 57.070702 32318.789062 58.066151 60183.863281 59.70578 31128.943359 61.029419 46882.257812 67.055168 52477.425781 67.983597 29292.115234 70.065781 84177.796875 70.671516 31478.589844 71.073914 67599.507812 72.081543 315718.3125 73.01136 1288639.625 84.070938 85231.539062 84.081367 13190833.0 87.026711 392945.75 87.044609 86104.289062 90.037819 61827.890625 90.676483 43143.066406 92.54966 45662.222656 94.065987 49994.671875 101.005867 149017.40625 112.076073 150170.609375 116.070732 581660.375 117.447693 141111.125 117.456947 68905.195312 118.021141 55962.140625 118.031792 142939.8125 118.035187 81875.539062 118.046051 324663.78125 118.051147 956552.625 118.054733 838198.4375 118.06868 143953344.0 118.082268 751736.0 118.086243 951454.8125 118.091293 347455.84375 118.096123 233405.3125 118.10099 155606.90625 118.10778 52072.386719 118.199997 40632.632812 118.685417 42808.460938 118.694061 127515.40625 128.052856 10845410.0 130.08577 85083.78125 132.084137 234421.609375 133.021378 62571.078125 133.031769 1424491.5 144.101837 1616220.5 146.063232 3072573.75 160.068573 51622.414062 160.078827 1812483.0 160.092545 75316.234375 176.941223 47979.820312 178.047928 132426.578125 178.057144 385818.5 178.063538 329345.0625 178.089462 57931016.0 178.115112 287930.0625 178.121887 426474.25 178.131119 135846.765625 178.159012 80764.15625 179.248566 46316.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016355278 PEPMASS=200.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C7H15NO2S/c1-3-8-6(7(9)10)4-5-11-2/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m0/s1 INCHIAUX=CJAUUNYSILCIDO-LURJTMIESA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1189 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355278 SCANS=12251 50.017311 7168.166016 55.68869 5521.103027 56.455139 6992.901855 59.685539 7416.630859 60.2369 6026.196777 66.654167 6630.523926 68.938187 7311.210938 74.317596 6852.174805 89.255798 7901.963379 90.977119 111426.914062 92.550758 17226.021484 127.018738 19441.283203 155.013443 29675.451172 200.07135 1130999.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355279 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCC(N)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-2-9-5-3-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=UHSNYUNHHOPVSD-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355279 SCANS=12252 52.880909 3934.004395 56.649239 4496.300293 57.238571 3927.4104 59.07444 5139.53418 70.065872 641178.8125 84.081322 6930.257812 90.977219 11897.761719 92.54847 10096.021484 92.554337 12230.8125 92.981308 12876.663086 98.083763 14735.165039 98.096863 1768697.75 102.055237 62714.730469 114.127823 6871.452148 115.086723 15809.507812 115.123428 18178.677734 115.131287 56345.960938 116.070801 929435.5 116.107269 13497.084961 119.377724 4799.716309 120.110397 5232.121582 125.107262 6225.537109 126.091507 5384.049316 143.106308 13304.724609 143.117813 461906.59375 143.129471 11322.541016 144.065247 7205.888672 144.078308 18778.265625 144.101807 3003325.25 144.120346 18469.429688 144.125336 20984.003906 161.091904 13609.695312 161.127975 307142.0 161.141022 9752.727539 162.63385 5635.274414 END IONS BEGIN IONS TITLE=CCMSLIB00016355280 PEPMASS=161.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CCCN)C(=O)O INCHI=InChI=1S/C7H16N2O2/c1-2-9-6(7(10)11)4-3-5-8/h6,9H,2-5,8H2,1H3,(H,10,11) INCHIAUX=UMKHSOQAVNCWST-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355280 SCANS=12253 52.880909 3934.004395 56.649239 4496.300293 57.238571 3927.4104 59.07444 5139.53418 70.065872 641178.8125 84.081322 6930.257812 90.977219 11897.761719 92.54847 10096.021484 92.554337 12230.8125 92.981308 12876.663086 98.083763 14735.165039 98.096863 1768697.75 102.055237 62714.730469 114.127823 6871.452148 115.086723 15809.507812 115.123428 18178.677734 115.131287 56345.960938 116.070801 929435.5 116.107269 13497.084961 119.377724 4799.716309 120.110397 5232.121582 125.107262 6225.537109 126.091507 5384.049316 143.106308 13304.724609 143.117813 461906.59375 143.129471 11322.541016 144.065247 7205.888672 144.078308 18778.265625 144.101807 3003325.25 144.120346 18469.429688 144.125336 20984.003906 161.091904 13609.695312 161.127975 307142.0 161.141022 9752.727539 162.63385 5635.274414 END IONS BEGIN IONS TITLE=CCMSLIB00016355281 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-2-12-10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14) INCHIAUX=ZHLKFJCNKZEBNG-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355281 SCANS=12254 56.05051 39315.085938 56.20546 15793.359375 58.065849 59205.230469 58.877331 17064.101562 60.64019 16971.121094 70.164757 18333.396484 74.097107 33947.671875 74.178253 17861.619141 77.039383 45221.660156 79.054787 46454.332031 84.081451 38230.074219 85.906883 19735.208984 90.513947 16209.137695 91.055183 80108.320312 92.033737 22601.199219 92.5522 59994.398438 98.096817 25375.626953 102.055367 328141.0625 102.061737 38474.722656 103.054512 522328.0 105.070236 292192.65625 107.049347 554752.1875 118.895538 20579.324219 119.07296 332267.5625 120.080833 463226.21875 121.064758 271443.25 131.034531 28509.779297 131.049103 1241718.75 131.05928 26008.441406 131.085815 41610.691406 132.084122 54731.835938 134.079926 515801.03125 148.066864 29814.802734 148.079895 107923.835938 148.087219 234171.21875 148.092575 234027.125 148.111938 44712928.0 148.131393 220275.625 148.136887 313854.84375 148.143646 108065.09375 148.158447 29342.230469 148.163055 39541.859375 149.042664 38609.410156 149.047302 28503.935547 149.059708 337218.375 159.813049 19074.548828 163.075058 60417.832031 167.171295 30255.746094 176.107086 275359.5 194.103485 506869.375 194.117386 12363652.0 194.154221 271945.25 194.165909 19518.130859 194.175644 26118.123047 212.172363 21003.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016355282 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-2-12-10(11(13)14)8-9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3,(H,13,14) INCHIAUX=ZHLKFJCNKZEBNG-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355282 SCANS=12255 54.043758 35516.347656 56.050869 36891.136719 58.06591 76912.101562 58.251389 30853.302734 60.382629 25862.554688 70.142258 35652.863281 72.66497 28578.064453 77.039307 62392.429688 79.054779 62796.15625 82.070763 32988.789062 91.055077 122169.1875 92.549202 109602.804688 92.555443 74417.640625 102.055267 455557.84375 102.650597 40301.121094 103.054497 661846.4375 105.070183 324978.5625 107.049393 691282.1875 112.747131 29332.220703 115.989052 31652.804688 117.414543 38714.242188 119.072983 451987.53125 120.080887 706642.0 131.039047 46999.269531 131.049088 1442356.0 131.056808 32345.949219 148.072952 84521.859375 148.087143 361418.625 148.092728 306340.21875 148.111893 58300932.0 148.136581 334484.5625 148.143921 167770.34375 148.158173 58953.738281 149.059662 412826.40625 157.066803 39310.382812 176.106735 367423.40625 194.080338 136291.515625 194.088577 55058.777344 194.117371 18101820.0 194.147049 86870.070312 194.154068 154068.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355283 PEPMASS=144.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1CCCC1C(=O)O INCHI=InChI=1S/C7H13NO2/c1-2-8-5-3-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=YNXFKYXSWNIWGO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355283 SCANS=12256 52.702621 4379.495117 62.43977 4224.541016 65.593002 4453.233887 65.691933 3882.311279 70.065987 20495.671875 92.549767 18078.099609 98.060577 15823.169922 98.083717 22144.960938 98.096817 2992383.5 98.110199 21001.070312 109.815353 4540.740234 110.016632 4917.731934 116.106949 13424.5 121.966309 5893.533203 121.979942 5287.82666 144.055847 20991.591797 144.065155 20462.142578 144.079147 26200.746094 144.083191 37634.253906 144.101761 4050308.0 144.120453 27258.529297 144.125412 24963.773438 144.132568 7354.158203 144.13826 11246.936523 144.174194 50395.289062 END IONS BEGIN IONS TITLE=CCMSLIB00016355284 PEPMASS=144.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1CCCC1C(=O)O INCHI=InChI=1S/C7H13NO2/c1-2-8-5-3-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=YNXFKYXSWNIWGO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355284 SCANS=12257 56.43996 105613.203125 60.48238 100085.0 62.57288 107396.976562 68.46685 101215.851562 69.512939 95333.445312 70.06572 549040.5 82.592247 104803.0 92.547623 104583.773438 92.55304 287286.5 98.083443 477364.1875 98.096832 82882224.0 98.106956 450831.84375 98.1101 630003.0625 98.121384 128989.265625 98.56498 125695.789062 143.274033 118575.859375 144.078278 649126.1875 144.082855 512461.90625 144.101776 107849520.0 144.120392 639930.125 144.125214 807325.5625 144.132034 326348.71875 144.936996 146912.109375 159.047775 130716.015625 161.929962 120502.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016355285 PEPMASS=166.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1CCCC1C(=O)O INCHI=InChI=1S/C7H13NO2/c1-2-8-5-3-4-6(8)7(9)10/h6H,2-5H2,1H3,(H,9,10) INCHIAUX=YNXFKYXSWNIWGO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1242 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355285 SCANS=12258 57.51054 38199.578125 64.835426 33613.523438 66.517738 32822.1875 74.277817 35309.140625 85.384598 36058.109375 88.994843 37728.335938 92.549469 89418.125 92.554947 79160.140625 95.060951 38944.242188 103.054367 121728.070312 107.049881 54543.609375 118.10495 38648.550781 120.068336 45256.253906 120.070351 60811.234375 120.080788 4792914.0 125.988586 36540.117188 131.04924 223462.625 138.088699 56443.023438 149.059692 113103.34375 160.586746 40584.359375 166.054749 160663.734375 166.083664 21011082.0 166.106079 89617.132812 166.112946 133922.15625 166.133102 160921.578125 175.657654 41472.332031 184.095276 44297.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016355286 PEPMASS=134.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CO)C(=O)O INCHI=InChI=1S/C5H11NO3/c1-2-6-4(3-7)5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9) INCHIAUX=UDQZPEAGXXTEAV-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355286 SCANS=12259 56.05032 66941.742188 57.828812 20778.626953 59.285431 21622.117188 59.67564 20764.056641 60.045212 113742.359375 62.213741 19057.714844 69.267303 20224.820312 70.06588 1270031.625 73.029297 22371.365234 73.86409 20853.623047 77.187721 19130.599609 77.27993 19524.191406 88.039886 44687.941406 88.061943 26634.130859 88.076263 8816955.0 88.087593 68627.96875 92.552109 30400.931641 98.060493 224423.453125 101.782509 21034.71875 116.070824 6740508.0 116.087631 33082.304688 134.081146 4608738.0 134.108444 27485.107422 145.316727 23676.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016355287 PEPMASS=148.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C(=O)O)C(C)O INCHI=InChI=1S/C6H13NO3/c1-3-7-5(4(2)8)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=REHGIVUHPCCHFC-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355287 SCANS=12260 55.36401 5913.054688 56.050331 469800.28125 56.052441 11043.443359 57.034328 20082.546875 57.070709 34902.195312 58.065922 32524.380859 67.055038 32193.681641 70.065773 11092.350586 74.060722 97108.414062 75.032211 18329.705078 81.449379 6202.44043 84.071007 9765.922852 84.08136 2328475.25 86.060432 18616.609375 86.096909 75369.921875 88.076187 32664.458984 89.245392 6543.430664 92.550453 27154.572266 100.112663 10036.336914 102.055367 169078.640625 102.077606 40736.667969 102.080803 27870.771484 102.091698 5698313.5 102.105621 38647.878906 102.118156 8833.073242 104.064934 5358.533203 104.070877 285651.125 112.07592 2037666.5 119.073143 10142.00293 120.080452 6951.155273 130.065826 49391.484375 130.086243 8049731.5 130.106598 47769.34375 133.088699 11055.301758 148.071976 23401.646484 148.096649 4119626.75 148.110138 83027.710938 148.115387 39756.703125 148.121887 32038.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016355288 PEPMASS=170.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C(=O)O)C(C)O INCHI=InChI=1S/C6H13NO3/c1-3-7-5(4(2)8)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=REHGIVUHPCCHFC-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355288 SCANS=12261 53.433411 1630.815796 63.721081 1305.707642 64.807159 1335.533813 68.746712 1545.067993 69.070503 2362.961426 70.235588 1424.544067 73.661636 1434.016968 82.232613 1595.486694 83.085953 1876.022339 90.091789 1675.225708 92.551376 5816.820312 96.078789 5938.055176 100.252792 1604.874023 102.091507 2867.16748 108.042282 3050.929688 125.107262 1855.935913 126.052528 46035.984375 128.143509 2914.838867 131.154266 3160.211426 152.068008 25499.839844 170.078751 54393.402344 170.093811 2458.408203 170.117111 2527.033691 170.15416 6928.067871 170.190262 36001.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016355289 PEPMASS=170.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C(=O)O)C(C)O INCHI=InChI=1S/C6H13NO3/c1-3-7-5(4(2)8)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=REHGIVUHPCCHFC-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355289 SCANS=12262 59.312859 2390.746094 59.32328 2244.946045 70.327873 2405.557129 87.258438 2684.371582 92.550568 4590.972168 96.078857 28373.582031 108.042191 21802.099609 114.96067 2251.358643 126.052567 234558.6875 126.066132 3997.515137 126.088257 3311.580078 144.817627 2541.946289 152.068008 116749.710938 170.078613 256779.90625 170.11731 2771.672363 170.155045 8094.833496 170.190262 19703.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016355290 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3,(H,16,17) INCHIAUX=ZJVBAZQUVWHOBF-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355290 SCANS=12263 51.76186 3541.565186 52.974258 3677.378418 56.05048 12777.019531 58.066341 9944.558594 59.251068 3181.282227 63.696461 3354.437744 77.87355 4010.861084 86.097008 1645151.625 86.114342 4990.136719 86.227173 3692.885986 87.094307 59118.398438 87.100227 844141.0 88.097542 41213.542969 88.103416 250209.328125 88.108513 6267.649902 92.551933 6849.37207 95.935364 3476.627441 102.055321 462152.71875 102.092102 4688.419434 115.05484 6314.625977 115.131271 5241.997559 117.057762 8976.189453 118.065369 47637.050781 130.065491 9327.027344 131.125946 4604.816406 132.060333 9488.016602 132.080765 1527241.5 134.107697 5004.906738 142.065018 8594.981445 143.072754 8178.787598 144.044159 5484.523438 144.064713 5781.206543 144.068069 6258.500488 144.080688 130010.257812 146.059921 696561.875 158.117538 18140.482422 159.12085 37389.898438 160.075516 12231.423828 165.768646 3495.957275 170.05986 42685.753906 185.164612 10014.283203 187.122787 60764.640625 187.170105 19615.210938 187.187454 8476.793945 188.070419 2056061.25 188.105377 14026.563477 233.094986 5456.73584 233.128418 351233.0 233.175369 2498053.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355291 PEPMASS=233.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3,(H,16,17) INCHIAUX=ZJVBAZQUVWHOBF-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1147 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355291 SCANS=12264 54.512341 447211.625 56.05032 2053220.5 63.8386 554337.3125 68.990494 481354.21875 74.024559 607400.5 74.865913 518508.15625 79.402344 458361.5 91.054703 927901.6875 92.553726 547955.0 101.524162 489021.375 102.055313 98974744.0 110.700119 516774.75 115.054848 1706808.0 117.057579 2134199.25 118.065224 11854162.0 130.065308 1500567.25 132.060211 2291092.5 132.08075 340988288.0 132.096619 1942707.5 132.101517 2232564.75 142.065262 2359549.25 143.073059 1312296.375 144.044403 1490346.875 144.069077 1144409.375 144.072342 725365.8125 144.080627 29452140.0 144.09227 799988.5625 144.992966 519608.03125 146.059875 161073232.0 156.619843 525202.5 160.0755 1847100.25 170.05983 9863530.0 182.997772 607428.625 187.122833 13622332.0 187.9953 614648.25 188.024887 978142.5625 188.035324 3039365.75 188.042297 2177474.75 188.070389 449628224.0 188.105225 3252945.25 191.736435 541930.875 212.48204 566762.625 233.128082 75165152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355292 PEPMASS=255.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C13H16N2O2/c1-2-14-12(13(16)17)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,2,7H2,1H3,(H,16,17) INCHIAUX=ZJVBAZQUVWHOBF-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355292 SCANS=12265 51.54261 6627.301758 57.361568 7946.291016 80.0476 22533.410156 91.735092 9924.881836 92.552628 17897.013672 93.419792 9260.506836 124.03698 1208901.375 168.029327 15906.029297 178.356064 9887.395508 179.580841 9456.037109 182.057358 134058.484375 209.091721 398832.46875 210.052689 126741.859375 236.30571 13374.132812 240.687225 8638.723633 255.111343 797295.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355293 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-2-12-10(11(14)15)7-8-3-5-9(13)6-4-8/h3-6,10,12-13H,2,7H2,1H3,(H,14,15) INCHIAUX=LDQAVQLJHUEMEY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355293 SCANS=12266 58.066021 5755.85498 66.600433 5153.657227 77.039673 10207.850586 84.816383 5221.024414 91.054901 24004.841797 92.553123 34435.550781 95.049553 32527.669922 102.055603 6235.57373 103.05439 7101.009277 104.482941 5624.635742 107.04998 10427.341797 110.420143 5857.07666 119.049301 321009.25 119.662262 5682.82373 121.064873 84790.484375 123.044159 819996.75 135.067719 54177.5625 136.075867 19329.982422 137.059372 23287.039062 147.043915 599952.125 162.127167 21194.341797 163.131119 6071.570312 164.106873 3442722.0 164.135422 44231.714844 165.054474 1764861.625 179.071472 5690.266602 179.087204 5615.691895 181.073181 7897.405273 192.1017 32105.839844 210.112198 1746601.125 210.13623 26896.306641 210.143661 30653.841797 210.221512 30430.623047 END IONS BEGIN IONS TITLE=CCMSLIB00016355294 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-2-12-10(11(14)15)7-8-3-5-9(13)6-4-8/h3-6,10,12-13H,2,7H2,1H3,(H,14,15) INCHIAUX=LDQAVQLJHUEMEY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355294 SCANS=12267 52.527611 75796.203125 53.464241 58052.691406 58.065849 64368.523438 67.571831 59799.078125 70.064659 58915.207031 71.982643 89178.960938 73.766037 55697.054688 85.01889 87822.0 91.054314 321848.03125 92.549797 123768.875 93.070847 68002.445312 95.049606 565183.125 96.625092 71833.828125 101.793411 62695.1875 102.055344 164156.640625 103.054558 188771.46875 106.68084 66990.640625 107.049751 244149.609375 117.306793 73543.695312 119.04924 5020400.0 121.064903 1369349.0 123.044121 13717550.0 135.067627 1047914.3125 136.075745 273509.5 137.059525 219191.703125 147.043884 9675162.0 162.334991 74228.0625 164.045349 85516.390625 164.061584 112887.554688 164.077881 410645.78125 164.084778 196314.390625 164.106842 57938888.0 164.135071 405659.28125 165.054413 28453856.0 165.082809 159740.109375 192.101532 545116.0 210.049835 463928.5625 210.112152 28896032.0 210.152939 205082.828125 213.105164 84065.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016355295 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H15NO3/c1-2-12-10(11(14)15)7-8-3-5-9(13)6-4-8/h3-6,10,12-13H,2,7H2,1H3,(H,14,15) INCHIAUX=LDQAVQLJHUEMEY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355295 SCANS=12268 53.26635 2777.988037 74.024292 7691.343262 86.09684 8983.586914 87.100197 7893.910156 92.548172 7359.80957 92.554337 10687.279297 107.50396 3732.012451 112.112244 4023.63208 113.115433 7511.20166 115.131653 3773.875 118.729759 3223.712158 120.609688 3945.113281 130.065277 12235.520508 131.068649 25693.34375 140.47435 3774.727051 145.084442 17922.603516 146.059662 7599.199707 147.063339 18802.417969 155.068329 11527.176758 158.096436 59815.140625 158.117828 12497.237305 159.099731 273320.5625 159.121094 16144.383789 161.520401 3358.960693 165.125366 3763.866699 168.080231 6567.054199 169.084076 48439.808594 171.099319 6450.577148 188.070099 20356.226562 189.073929 88127.8125 191.08432 4060.673584 197.078217 6237.010254 214.085815 10074.780273 215.089417 113352.960938 232.094223 791234.5 232.115372 77404.601562 232.173157 14768.521484 232.209091 20072.675781 249.668243 3802.602783 END IONS BEGIN IONS TITLE=CCMSLIB00016355296 PEPMASS=146.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C(=O)O)C(C)C INCHI=InChI=1S/C7H15NO2/c1-4-8-6(5(2)3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10) INCHIAUX=QHRMEJWWMGUKAM-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch1_P1_D3.mzML:scan:1139 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355296 SCANS=12269 55.055031 2114052.5 56.050449 476813.15625 59.050098 333013.125 66.96756 270156.75 70.065819 1172360.625 72.081413 3267040.0 92.552567 949756.0625 100.083908 633107.5 100.091026 723914.1875 100.094917 1584623.375 100.098824 4178163.0 100.101768 3952506.0 100.112457 621166272.0 100.123497 2709442.25 100.126183 4498394.5 100.130142 1422301.375 100.133957 538241.0 100.137581 796675.5 128.107162 1046227.0625 128.91626 342325.15625 146.093597 1194757.5 146.117416 139850608.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355297 PEPMASS=250.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1ccc(O)cc1 INCHI=InChI=1S/C15H23NO2/c1-2-3-4-6-14(17)7-5-12-16-13-8-10-15(18)11-9-13/h5,7-11,14,16-18H,2-4,6,12H2,1H3/b7-5+ INCHIAUX=JNUKZXLHNMSECC-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch4_P4_D8.mzML:scan:377 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355297 SCANS=12270 50.01614 10186.192383 53.00309 8099.672363 53.039539 12889.714844 55.052528 16763.871094 55.055099 206766.1875 55.05777 10988.300781 57.034321 14351.200195 57.070648 32909.925781 58.041451 41723.589844 63.023762 9296.853516 64.271317 7658.904785 65.03923 44526.570312 66.478844 7624.702637 67.051353 17928.369141 67.054993 422495.65625 67.057983 6518.666504 69.070587 110983.828125 71.049828 23434.824219 71.086243 2657090.0 71.094307 11657.526367 73.065407 12522.759766 77.039543 15700.368164 79.05481 48394.582031 80.04982 38856.800781 81.070473 1241744.375 83.086189 83692.523438 85.065247 16756.841797 91.054688 26763.039062 92.050018 164268.359375 93.033997 24806.560547 93.070503 14805.803711 94.065399 22597.853516 95.049767 37874.632812 95.085991 111203.34375 97.101608 116104.507812 99.080833 2189310.5 103.054443 115753.109375 105.070236 10469.833008 106.065323 45627.082031 107.049301 44181.492188 107.08567 12194.132812 108.044724 402848.9375 108.050591 4827.833008 109.052513 310027.34375 109.063797 12677.369141 109.101807 15490.783203 110.031113 11814.683594 110.036003 12402.34375 110.044487 70259.109375 110.047707 56829.050781 110.060303 10678252.0 110.072723 58110.09375 110.075943 71214.351562 110.080559 31116.097656 110.093643 12607.606445 111.044006 64165.90625 115.054802 17102.929688 117.070068 261779.703125 119.049011 17236.330078 119.085602 15681.677734 120.044472 1172331.125 120.080856 58037.109375 121.064957 18728.865234 122.060097 2876329.5 122.078239 18218.886719 123.116829 410589.40625 124.038368 9159.682617 124.075287 38195.097656 130.06543 42477.539062 131.049072 1135468.5 131.085587 116149.164062 133.052567 24082.585938 133.064697 278469.03125 134.059967 363697.0 135.067841 202973.109375 135.078415 12366.186523 136.075546 1082649.0 139.135696 13295.648438 141.06987 16735.912109 141.127197 158393.078125 143.073364 9562.482422 144.057144 18043.589844 144.080429 12202.939453 145.064636 1798666.75 145.10112 64122.753906 146.059845 133911.125 147.067749 129797.039062 147.080185 215735.421875 148.07547 3013316.0 148.099686 19950.230469 149.079819 14006.144531 150.091354 115802.789062 155.085281 21642.957031 159.080261 625328.125 159.094055 12633.635742 159.116394 15537.327148 160.075073 73266.601562 161.083588 165296.125 161.095428 22926.296875 162.09108 919846.1875 162.127625 13574.80957 164.10585 39054.734375 171.116974 13685.919922 173.095947 344529.90625 173.131241 42547.777344 174.091675 24108.509766 175.098907 36793.558594 176.106979 157822.09375 178.122253 94697.554688 187.111603 22879.205078 187.147797 72582.117188 189.113998 16747.951172 190.122177 111118.101562 191.117386 20597.417969 191.131134 11983.614258 194.152924 15984.637695 197.13208 21311.453125 203.129791 9294.443359 204.138153 59492.90625 204.173431 49352.035156 214.158783 8925.550781 215.142807 586062.875 218.153778 13624.40918 230.154816 12759.677734 232.07933 18530.826172 232.169312 17913538.0 232.206833 123476.070312 232.217224 114073.25 232.231583 48505.558594 232.245346 25807.025391 232.260803 10065.524414 232.270462 14406.771484 233.888321 10244.191406 250.179688 732738.5 250.217422 82817.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016355298 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1ccc(OC)cc1 INCHI=InChI=1S/C16H25NO2/c1-3-4-5-7-15(18)8-6-13-17-14-9-11-16(19-2)12-10-14/h6,8-12,15,17-18H,3-5,7,13H2,1-2H3/b8-6+ INCHIAUX=XFEVHAQYFLPSNL-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch4_P4_D8.mzML:scan:416 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355298 SCANS=12271 57.32233 21169.107422 67.054916 114550.304688 68.30043 31265.167969 69.070557 90011.0 71.049896 30383.257812 71.086243 1090032.875 80.050362 52256.164062 81.066116 38534.398438 81.07048 381941.375 83.08596 68019.710938 92.049744 61427.085938 95.049721 44166.589844 95.086067 37125.226562 99.080833 997607.3125 99.869186 26121.429688 106.065437 28631.177734 107.04937 36610.792969 108.04467 527025.9375 108.080978 63107.949219 109.045326 20536.136719 109.052353 539229.75 110.060257 33553.605469 117.070107 59540.308594 120.044327 56079.96875 120.081306 28825.107422 122.053383 20458.164062 122.060097 1441871.125 122.069107 62100.230469 123.067917 12504632.0 123.116493 155213.84375 124.056923 81702.367188 124.075729 10098764.0 131.049316 288695.96875 131.085373 57740.914062 133.054352 37220.84375 133.064865 171725.390625 134.059799 436913.0 136.039307 33967.957031 136.075531 1964298.0 141.127151 200765.609375 144.081314 44945.878906 145.064667 660159.4375 145.088226 58166.359375 146.059692 51523.386719 147.067734 82973.523438 147.07962 69256.273438 148.075531 399865.75 149.08342 171775.453125 150.091049 247505.359375 158.096405 59088.273438 159.080154 295111.40625 160.075623 185451.421875 161.083405 135679.328125 162.091095 1986323.375 162.105072 36092.03125 164.107239 79004.59375 173.096283 140640.984375 174.091187 305651.5 175.098816 350558.71875 176.106857 875619.5 177.114929 46546.59375 187.147339 49727.601562 188.107193 95025.953125 189.114914 96209.632812 190.122421 335007.53125 192.137421 73706.90625 203.129593 35795.824219 204.138687 155180.9375 204.8974 32584.753906 205.14595 30945.962891 215.14299 185660.578125 215.163834 41906.191406 216.138489 46051.53125 217.14595 45110.042969 218.15419 85700.1875 229.158234 37217.015625 231.161011 117689.117188 246.132629 130950.921875 246.143158 122558.023438 246.184845 17618078.0 246.227005 91626.554688 246.237518 113606.1875 264.139984 109048.460938 264.17276 68451.0 264.195526 1665046.125 264.224762 63876.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016355299 PEPMASS=348.289 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C22H37NO2/c1-3-4-5-6-7-8-9-10-11-12-13-17-23-18-16-20-14-15-21(24)22(19-20)25-2/h12-15,19,23-24H,3-11,16-18H2,1-2H3 INCHIAUX=JWVIOKPCKDKDFR-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch3_P3_D1.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355299 SCANS=12272 50.8204 1969.913208 52.469841 1965.871216 55.055141 16989.923828 57.07082 12075.585938 57.07288 2063.987305 60.565418 2004.55249 62.611389 2444.864502 69.067192 3825.180176 69.070587 41947.808594 70.78019 2626.979248 71.086014 4081.716309 79.877708 2144.753418 81.070358 5201.955566 83.086067 52103.03125 84.23745 2302.000244 85.101753 2832.278809 90.931023 2391.214844 91.054718 61120.328125 92.551903 5559.425293 95.049347 8330.833008 95.086021 4102.505859 97.10154 53964.132812 105.070023 4313.989258 105.18573 2303.636475 109.100723 2687.843506 111.117088 18579.53125 119.049156 29472.833984 119.085617 59119.230469 120.204536 2609.611084 123.08065 3763.067139 124.826942 2642.016602 125.132736 4575.23584 131.049057 9126.072266 134.05986 3845.31958 134.096298 3117.546143 136.051758 10008.044922 137.059814 7752.298828 145.064804 7730.684082 145.100723 3383.96582 148.111877 121997.25 148.123795 5430.236328 149.059952 8694.553711 150.15538 2444.501465 151.075195 849221.5625 155.830612 2433.890625 159.080627 3969.492188 163.075073 66316.882812 165.090851 115503.828125 166.086029 39545.425781 168.101532 30730.96875 173.095901 5395.313965 177.090652 49437.742188 177.105255 3751.0979 180.101776 18176.066406 191.105911 13803.592773 193.625458 2745.646729 198.221512 13907.84668 205.122192 7902.318359 205.213028 2768.608643 210.221481 6829.565918 251.098618 2779.135254 265.830139 2480.720459 270.043854 2543.038574 299.236328 4850.019531 314.586334 2786.568848 316.299805 49164.390625 330.278137 8093.347168 330.315765 8954.557617 331.262421 58330.824219 348.243195 11836.834961 348.255096 13198.749023 348.28891 650276.9375 348.326416 282958.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355300 PEPMASS=364.284 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C22H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-23(2)18-22(26)19-14-15-20(24)21(25)17-19/h12-15,17,22,24-26H,3-11,16,18H2,1-2H3 INCHIAUX=AEDVTXCBFHXTDJ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch3_P3_D1.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355300 SCANS=12273 50.42738 2228.532715 57.070831 4620.629395 59.39854 2044.820679 61.748341 2453.776611 69.070557 3231.306885 71.086243 5922.647949 71.269676 2252.991211 76.300179 2187.532227 83.085663 3837.516357 85.028618 3663.238525 85.101784 3637.789795 91.054947 3681.343506 91.070137 2606.395752 97.102043 3496.327881 105.070557 7743.713867 119.049294 47672.601562 120.080994 6071.160645 121.064934 16091.321289 123.044144 91466.851562 133.085953 3208.100586 134.096603 7940.297363 136.075577 47702.308594 145.133377 2513.992188 147.017975 2864.280518 147.0439 76680.757812 148.111877 41107.863281 148.779282 2487.365723 150.09137 18500.001953 151.075043 21942.757812 151.095657 2745.24585 155.532806 2602.630615 164.070648 4304.76123 164.106232 13046.237305 165.054443 158785.203125 166.085876 11997.4375 178.086395 3318.364014 182.080734 6842.967285 200.221771 2631.425781 200.237061 103028.085938 200.256332 2846.241699 210.223221 2679.401123 214.251862 2666.47876 226.252518 6877.265625 256.228119 2979.534668 302.284454 16640.902344 318.278595 558777.6875 325.32196 13527.174805 346.272949 55194.726562 346.311646 2887.03833 364.283447 881504.1875 364.319946 61792.066406 364.365906 4839.847656 END IONS BEGIN IONS TITLE=CCMSLIB00016355301 PEPMASS=325.321 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCCCNC(C)=O INCHI=InChI=1S/C20H40N2O/c1-3-4-5-6-7-8-9-10-11-12-14-17-21-18-15-13-16-19-22-20(2)23/h12,14,21H,3-11,13,15-19H2,1-2H3,(H,22,23) INCHIAUX=LFAMDBWJQHUWHW-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch3_P3_D1.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355301 SCANS=12274 55.055191 22345.394531 57.070671 12081.143555 60.045139 9969.762695 66.289818 2430.330322 68.424522 2849.909424 69.067177 5430.964844 69.070648 61636.515625 71.086143 3909.922852 72.045067 46088.457031 79.996803 2668.94458 81.329117 4451.83252 83.081299 4789.324707 83.086128 65759.085938 84.08136 28650.425781 85.101791 5143.40332 86.089241 4069.901123 86.09697 259221.1875 92.550453 18192.273438 97.101547 60891.722656 98.096657 15600.614258 103.123238 5119.879395 111.117058 12024.837891 126.091423 82364.492188 128.10701 681948.1875 145.133408 853628.9375 152.08049 3251.858154 157.133102 29806.628906 225.158676 3984.77417 266.283691 24814.552734 294.054077 3131.446533 313.05896 3081.541992 325.23996 18638.433594 325.25885 8979.356445 325.320709 2551102.25 325.400818 15614.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016355302 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCC(O)c1ccccc1 INCHI=InChI=1S/C21H35NO/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-19-21(23)20-16-13-12-14-17-20/h11-17,21-23H,2-10,18-19H2,1H3 INCHIAUX=UGDZONZIFLXPKK-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch3_P3_D1.mzML:scan:258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355302 SCANS=12275 55.055099 15593.430664 55.76577 2459.367676 57.070702 13618.125 58.970181 2401.364502 68.781113 2149.133789 69.070663 46082.964844 70.074226 2575.422363 71.086128 11517.016602 78.499733 2717.890381 82.066147 2813.776855 83.086113 49851.441406 85.101723 5246.788086 91.054733 338687.4375 92.551888 11386.265625 95.085907 3003.671143 96.068947 2844.494873 97.101593 45337.683594 103.054703 3562.84082 105.070137 12941.134766 109.076157 3816.537109 111.117081 14388.682617 117.070007 6921.098633 118.065536 3909.593018 119.076729 3480.959717 119.085617 179561.96875 120.080887 430180.875 120.172058 2524.701416 129.070068 4475.814941 130.39772 2540.933838 132.080887 10010.776367 134.068375 3163.092529 134.076126 154192.5 134.09639 10029.183594 134.577759 18129.712891 136.076111 4555.228027 138.091431 4811.942383 143.084824 3423.533936 146.0961 3215.807617 151.07515 4219.195312 157.100464 3117.663818 162.150009 3169.011719 170.092834 3709.804199 174.127396 4245.212891 196.071625 4817.307617 200.236938 73551.664062 212.102707 7992.097656 217.140045 2960.246338 217.145828 1711.336304 217.162018 100164.835938 217.183456 4133.635742 217.641571 3435.518311 217.663589 197461.59375 218.167267 88819.601562 218.670975 9407.556641 219.177261 5719.108398 224.101776 4010.719971 226.253113 14018.78418 251.045776 2512.546387 253.129395 9769.291016 280.732483 3179.931396 300.268036 419485.03125 301.758148 9046.895508 302.262146 25722.207031 302.763123 5516.375 311.390045 2703.989258 318.278351 283388.40625 318.315033 927600.0625 318.777252 12184.216797 END IONS BEGIN IONS TITLE=CCMSLIB00016355303 PEPMASS=262.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCP(=O)(O)O)ccc1O INCHI=InChI=1S/C10H16NO5P/c1-16-10-6-8(2-3-9(10)12)7-11-4-5-17(13,14)15/h2-3,6,11-12H,4-5,7H2,1H3,(H2,13,14,15) INCHIAUX=UQCRCCFXTGOMEH-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1764 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355303 SCANS=12276 55.055061 1793.327515 55.40831 1759.218262 58.116089 1961.96814 69.070488 7537.084961 77.234131 1817.114014 79.708313 1707.392944 83.049553 3844.351074 83.060722 2531.411377 89.559624 2039.99585 90.510933 2105.119385 90.977173 15895.308594 92.552803 7624.571289 93.070038 2881.077393 95.060493 5970.567871 105.070137 25364.275391 109.004807 6889.853027 111.044037 16740.005859 118.065063 3765.707764 121.064857 110106.9375 121.072128 1610.282593 126.017807 2978.565674 126.031448 164293.609375 126.038681 1962.337158 126.102524 18914.591797 137.059525 142951.0625 137.068222 2005.370361 142.158813 2314.496582 152.107544 2823.223389 162.054489 4513.970703 182.44957 2077.346924 189.138214 4245.966309 215.109894 2110.138916 220.933624 3582.322754 245.145233 15714.386719 262.118103 11828.313477 262.153229 5556.419922 262.216034 14897.772461 262.252594 25849.408203 278.545715 2157.7771 END IONS BEGIN IONS TITLE=CCMSLIB00016355304 PEPMASS=288.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)c2ccccc2)ccc1O INCHI=InChI=1S/C16H17NO4/c1-21-14-9-11(7-8-13(14)18)10-17-15(16(19)20)12-5-3-2-4-6-12/h2-9,15,17-18H,10H2,1H3,(H,19,20) INCHIAUX=JBMIICVMXUTRJI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355304 SCANS=12277 53.486229 11769.704102 63.350349 11167.31543 77.039459 20493.894531 79.054893 40923.867188 91.055107 14460.146484 92.552437 16833.619141 94.041634 43747.058594 106.065422 220651.21875 107.049522 112845.625 112.050797 1837940.25 118.065468 90152.984375 122.036461 163585.28125 135.043976 1980084.375 137.025421 22596.515625 137.059601 17737074.0 137.081543 117007.9375 137.100586 21467.876953 146.059891 349395.46875 147.043686 34979.535156 152.07045 2684966.25 152.080017 46148.816406 160.075485 2356726.5 161.059479 17423.009766 164.070419 750133.375 164.082855 18308.453125 177.087845 26206.257812 177.101974 338384.71875 177.113571 8036.003906 211.07547 32204.769531 239.070007 112500.515625 253.084671 59207.335938 271.096191 291145.65625 288.122406 331268.46875 294.59671 16108.192383 END IONS BEGIN IONS TITLE=CCMSLIB00016355305 PEPMASS=310.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)c2ccccc2)ccc1O INCHI=InChI=1S/C16H17NO4/c1-21-14-9-11(7-8-13(14)18)10-17-15(16(19)20)12-5-3-2-4-6-12/h2-9,15,17-18H,10H2,1H3,(H,19,20) INCHIAUX=JBMIICVMXUTRJI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355305 SCANS=12278 53.002621 2206.930908 53.577629 2716.737305 59.675468 2436.212158 68.342712 2638.558594 77.777092 2868.524658 88.473183 2708.724609 91.054314 3782.255127 92.551277 19515.84375 105.070358 3865.994873 106.088158 3156.575195 117.069633 3219.189697 128.047836 3888.324219 129.030884 12357.695312 131.240387 3006.249268 137.059479 347168.0625 137.068069 5130.380371 138.062439 3960.835449 145.025085 4441.664551 150.13205 3263.51416 152.038284 3427.082275 156.100845 3540.959717 157.02565 27515.578125 159.041351 391216.25 160.049072 8859.658203 160.075623 3276.183838 164.801849 4276.13916 174.052368 53140.941406 174.092514 5773.99707 175.036438 8036.383789 176.067932 39880.15625 177.051437 6391.405762 259.753418 3009.299805 294.073914 3382.864258 310.104248 69551.125 310.140686 7487.461426 310.252045 20999.382812 310.31134 4743.358887 END IONS BEGIN IONS TITLE=CCMSLIB00016355306 PEPMASS=363.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)O)ccc1O INCHI=InChI=1S/C17H18N2O7/c1-26-16-8-11(3-5-15(16)21)9-18-12(17(22)23)6-10-2-4-14(20)13(7-10)19(24)25/h2-5,7-8,12,18,20-21H,6,9H2,1H3,(H,22,23)/t12-/m0/s1 INCHIAUX=WRNQHMBQPKRNNM-LBPRGKRZSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355306 SCANS=12279 51.02383 37884.3125 58.505589 45174.703125 62.661201 43202.3125 62.74321 42358.859375 66.047157 61343.523438 69.49015 41251.125 88.606163 48374.609375 92.552567 217671.59375 94.041359 249838.015625 122.036247 765779.125 137.01918 121945.84375 137.037323 435122.5 137.059525 67923248.0 137.081497 398300.71875 159.512466 49744.273438 168.149368 152840.625 181.060364 450496.375 189.134277 160846.5625 227.06633 196538.015625 239.860733 46896.582031 313.562103 54287.816406 325.185425 64162.664062 336.191162 60304.058594 END IONS BEGIN IONS TITLE=CCMSLIB00016355307 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccc(O)c(OC)c3)c2c1 INCHI=InChI=1S/C19H22N2O3/c1-23-15-4-5-17-16(10-15)14(12-21-17)7-8-20-11-13-3-6-18(22)19(9-13)24-2/h3-6,9-10,12,20-22H,7-8,11H2,1-2H3 INCHIAUX=ZFQBYDFBOFQTMK-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355307 SCANS=12280 51.024029 277435.375 52.721569 147222.453125 57.455231 163643.578125 64.771461 167181.96875 66.809624 171559.046875 92.552727 669723.1875 94.041763 488829.5 103.055267 219109.390625 109.065079 281196.375 116.490257 200971.953125 122.036423 2259699.25 130.064896 440435.21875 131.04895 1224286.875 137.018417 373793.78125 137.037399 1594202.5 137.05957 248483600.0 137.07666 1194180.625 137.081573 1362470.0 137.106018 339700.15625 143.072296 479456.3125 144.080826 274610.5625 155.073212 700866.625 159.06781 1473129.375 160.075562 2152589.5 162.091034 878677.0625 163.075272 1715231.125 171.066879 186892.796875 173.082718 234380.203125 174.059967 1294148.0 174.091156 197057936.0 185.081039 185744.203125 186.074539 473028.5625 186.09111 7745742.5 189.102097 327600.28125 191.117599 24342654.0 203.117722 460660.15625 250.122498 614388.5 263.093445 254558.25 264.100769 244915.921875 278.117401 766230.75 279.124786 305008.90625 280.096741 611523.6875 280.149597 197529.296875 294.113434 439174.8125 295.119537 1580348.875 310.143127 45992568.0 327.169159 703989.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355308 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccc(O)c(OC)c3)c2c1 INCHI=InChI=1S/C19H22N2O3/c1-23-15-4-5-17-16(10-15)14(12-21-17)7-8-20-11-13-3-6-18(22)19(9-13)24-2/h3-6,9-10,12,20-22H,7-8,11H2,1-2H3 INCHIAUX=ZFQBYDFBOFQTMK-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355308 SCANS=12281 56.83746 197337.125 58.405548 164655.3125 77.308006 183055.734375 79.04451 173319.40625 85.481567 187559.25 87.583328 171221.328125 92.548637 378546.8125 94.041428 364192.59375 102.573662 225981.0 122.036652 1463186.25 126.046707 225911.859375 131.04892 605078.5625 137.018326 286561.84375 137.05957 171518944.0 137.081512 1092946.25 148.074768 302538.65625 159.055069 251130.734375 159.067764 896835.25 160.075378 920328.8125 162.090805 846943.875 163.074966 1164621.875 173.083893 289046.21875 174.031998 251951.8125 174.060425 650861.6875 174.091156 137118352.0 174.122696 873330.3125 186.091049 4988781.0 189.102234 380020.625 191.099777 462521.09375 191.117599 22745196.0 250.122345 342380.5 254.190933 224998.34375 263.093811 297720.8125 278.116577 563216.1875 280.097565 384077.09375 295.118683 1013838.5 310.143158 36667960.0 327.169525 644579.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016355309 PEPMASS=327.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCc3ccc(O)c(OC)c3)c2c1 INCHI=InChI=1S/C19H22N2O3/c1-23-15-4-5-17-16(10-15)14(12-21-17)7-8-20-11-13-3-6-18(22)19(9-13)24-2/h3-6,9-10,12,20-22H,7-8,11H2,1-2H3 INCHIAUX=ZFQBYDFBOFQTMK-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:857 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355309 SCANS=12282 54.365479 130749.351562 55.193829 204459.765625 69.005157 173713.171875 69.87532 150666.53125 74.452621 152383.96875 80.603188 156943.015625 92.551483 677394.3125 94.041496 412367.4375 103.054207 177037.734375 107.95105 176002.75 122.036003 1433268.75 131.048859 650473.0 131.073135 252745.0625 137.059555 182226336.0 137.076599 1117027.75 137.08139 1088746.75 137.100433 290998.125 143.072388 286585.59375 155.073059 365530.8125 159.067917 1369258.875 160.074936 1277137.5 162.090714 863291.875 163.075562 1156794.75 174.091125 150673072.0 174.115555 831742.8125 174.122406 858713.0625 174.149857 223974.15625 179.832458 186219.5 186.091187 5651255.5 191.117584 23222972.0 203.117477 442286.0625 278.11676 620069.0625 279.462128 187947.140625 280.096344 443566.9375 294.111145 203843.640625 295.119293 942214.0625 310.143097 39125328.0 316.574524 214837.859375 327.168518 535367.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355310 PEPMASS=267.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCCN)ccc1O INCHI=InChI=1S/C13H22N4O2/c1-19-12-8-10(4-5-11(12)18)9-17-13(15)16-7-3-2-6-14/h4-5,8,18H,2-3,6-7,9,14H2,1H3,(H3,15,16,17) INCHIAUX=IECRDUWKJHBMMY-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355310 SCANS=12283 52.65131 40206.628906 60.056469 714886.25 64.179321 34461.328125 72.081512 2569755.75 72.085091 49209.21875 77.039902 40141.425781 79.788567 40370.335938 87.452713 40170.484375 92.553421 54450.429688 97.0765 348878.5 104.837547 44534.605469 114.102814 7797179.5 114.111214 113211.609375 114.135941 44282.425781 122.036324 125967.15625 131.129105 19757322.0 131.149292 157775.4375 137.059601 24761476.0 137.081848 195973.296875 196.108337 110264.835938 200.760117 41700.636719 208.132858 1148619.375 250.153687 81102.867188 256.319061 47250.671875 267.181152 10489152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355311 PEPMASS=289.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCCN)ccc1O INCHI=InChI=1S/C13H22N4O2/c1-19-12-8-10(4-5-11(12)18)9-17-13(15)16-7-3-2-6-14/h4-5,8,18H,2-3,6-7,9,14H2,1H3,(H3,15,16,17) INCHIAUX=IECRDUWKJHBMMY-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355311 SCANS=12284 52.531719 1889.314697 53.368111 2035.347046 55.50227 2026.075073 60.72847 2162.319824 62.982529 2355.441162 72.112556 2132.515869 77.969353 3762.798584 80.809914 2313.216064 86.99324 5395.933594 89.969254 2875.325439 90.977142 101958.804688 92.54792 7275.878906 92.554489 10923.123047 96.042572 3729.844238 104.008682 3203.346436 111.089539 15461.375977 116.992393 12348.950195 117.98764 14587.734375 118.99585 2173.843018 120.00338 2831.808594 131.007278 2175.510254 131.018875 2703.563721 132.003036 29264.878906 133.011017 21291.251953 134.601807 2267.824707 134.613449 2205.563477 136.084457 2848.237549 144.986893 21053.675781 149.029724 11184.988281 153.085373 3502.891357 153.110886 608363.1875 158.963776 18479.054688 159.041443 489897.125 161.029266 8858.811523 161.990173 2101.831543 162.013672 4166.223145 164.028961 3097.235596 173.040115 3182.394287 174.024338 6982.150391 177.051056 3831.64209 178.934784 2384.773682 212.780167 2181.946533 220.934204 47168.445312 221.061752 534036.3125 221.1064 3032.248535 226.95134 4100.936523 237.489334 2264.492432 288.478149 2359.151123 289.162872 9306.063477 299.425201 2324.387451 END IONS BEGIN IONS TITLE=CCMSLIB00016355312 PEPMASS=267.181 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(=N)N)ccc1O INCHI=InChI=1S/C13H22N4O2/c1-19-12-8-10(4-5-11(12)18)9-16-6-2-3-7-17-13(14)15/h4-5,8,16,18H,2-3,6-7,9H2,1H3,(H4,14,15,17) INCHIAUX=OQYVNNJNUHVPKN-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1669 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355312 SCANS=12285 52.65131 40206.628906 60.056469 714886.25 64.179321 34461.328125 72.081512 2569755.75 72.085091 49209.21875 77.039902 40141.425781 79.788567 40370.335938 87.452713 40170.484375 92.553421 54450.429688 97.0765 348878.5 104.837547 44534.605469 114.102814 7797179.5 114.111214 113211.609375 114.135941 44282.425781 122.036324 125967.15625 131.129105 19757322.0 131.149292 157775.4375 137.059601 24761476.0 137.081848 195973.296875 196.108337 110264.835938 200.760117 41700.636719 208.132858 1148619.375 250.153687 81102.867188 256.319061 47250.671875 267.181152 10489152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355313 PEPMASS=289.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCNC(=N)N)ccc1O INCHI=InChI=1S/C13H22N4O2/c1-19-12-8-10(4-5-11(12)18)9-16-6-2-3-7-17-13(14)15/h4-5,8,16,18H,2-3,6-7,9H2,1H3,(H4,14,15,17) INCHIAUX=OQYVNNJNUHVPKN-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355313 SCANS=12286 52.531719 1889.314697 53.368111 2035.347046 55.50227 2026.075073 60.72847 2162.319824 62.982529 2355.441162 72.112556 2132.515869 77.969353 3762.798584 80.809914 2313.216064 86.99324 5395.933594 89.969254 2875.325439 90.977142 101958.804688 92.54792 7275.878906 92.554489 10923.123047 96.042572 3729.844238 104.008682 3203.346436 111.089539 15461.375977 116.992393 12348.950195 117.98764 14587.734375 118.99585 2173.843018 120.00338 2831.808594 131.007278 2175.510254 131.018875 2703.563721 132.003036 29264.878906 133.011017 21291.251953 134.601807 2267.824707 134.613449 2205.563477 136.084457 2848.237549 144.986893 21053.675781 149.029724 11184.988281 153.085373 3502.891357 153.110886 608363.1875 158.963776 18479.054688 159.041443 489897.125 161.029266 8858.811523 161.990173 2101.831543 162.013672 4166.223145 164.028961 3097.235596 173.040115 3182.394287 174.024338 6982.150391 177.051056 3831.64209 178.934784 2384.773682 212.780167 2181.946533 220.934204 47168.445312 221.061752 534036.3125 221.1064 3032.248535 226.95134 4100.936523 237.489334 2264.492432 288.478149 2359.151123 289.162872 9306.063477 299.425201 2324.387451 END IONS BEGIN IONS TITLE=CCMSLIB00016355314 PEPMASS=313.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NOCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N4O5/c1-21-11-6-8(2-3-10(11)18)7-16-13(15)17-22-5-4-9(14)12(19)20/h2-3,6,9,18H,4-5,7,14H2,1H3,(H,19,20)(H3,15,16,17)/t9-/m0/s1 INCHIAUX=XQBGOSGUXCLBHS-VIFPVBQESA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355314 SCANS=12287 58.040821 22482.90625 62.982639 11280.277344 72.045097 167387.609375 74.024323 26514.634766 74.060883 34286.730469 76.051178 1153206.25 92.55217 66861.828125 94.041634 19742.84375 97.550453 14395.03125 102.05526 143057.53125 112.167023 14889.826172 114.066353 90979.648438 116.082001 31035.830078 118.04998 984845.3125 120.065529 116605.945312 122.036278 93306.765625 131.092606 241401.828125 132.076416 40088.109375 135.076477 69195.242188 137.031952 24665.703125 137.037445 73544.109375 137.059555 11894718.0 144.67926 15903.535156 147.844116 14158.555664 159.087524 540535.0 159.098236 12688.65918 160.071426 3786623.25 177.056503 37464.289062 177.065933 88334.664062 177.072861 64843.683594 177.097961 13625042.0 177.123672 75203.882812 177.130295 95445.242188 177.157806 23755.388672 182.001114 18792.310547 211.996536 13953.575195 213.543152 16263.499023 253.39621 15296.348633 313.149628 337679.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355315 PEPMASS=335.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NOCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N4O5/c1-21-11-6-8(2-3-10(11)18)7-16-13(15)17-22-5-4-9(14)12(19)20/h2-3,6,9,18H,4-5,7,14H2,1H3,(H,19,20)(H3,15,16,17)/t9-/m0/s1 INCHIAUX=XQBGOSGUXCLBHS-VIFPVBQESA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355315 SCANS=12288 65.011642 9119.185547 70.144173 2566.781494 81.030273 10797.720703 86.167107 2663.178223 90.977371 3365.305664 92.549911 9583.458984 92.554947 3515.275635 96.042412 7449.41748 97.014107 4837.124023 98.032898 55631.605469 100.713348 3479.932861 110.021332 18601.714844 116.612213 2725.339111 117.878883 2714.125488 117.970963 2557.344971 122.022293 3343.950928 122.036232 4353.672363 124.036926 46078.757812 134.032318 32614.736328 135.071991 4278.268066 137.059555 605351.875 138.063019 37316.148438 139.047638 71662.078125 139.064255 4973.07373 140.031616 185844.671875 140.040527 4231.890625 152.042816 57549.640625 152.069977 4817.12793 153.07402 12962.644531 154.083176 2934.223877 158.964355 4680.446777 159.041428 1165213.125 159.06839 6188.616211 160.046234 2922.891846 164.042511 6059.379883 177.051666 9688.813477 181.055359 3648.811523 181.06929 202490.25 182.053421 576053.5 198.017548 25325.40625 198.07608 8312.021484 199.020432 58453.257812 199.041214 17474.080078 199.07991 2594376.75 199.109604 13089.541016 199.11824 15393.292969 200.067764 8404.396484 260.088379 14992.271484 267.005493 3399.153564 272.126068 8095.724609 275.100525 17896.667969 302.369934 3426.869141 317.120453 8015.265625 335.131805 318914.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016355316 PEPMASS=313.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCONC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N4O5/c1-21-11-6-8(2-3-10(11)18)7-16-9(12(19)20)4-5-22-17-13(14)15/h2-3,6,9,16,18H,4-5,7H2,1H3,(H,19,20)(H4,14,15,17)/t9-/m0/s1 INCHIAUX=IEHPBTDOFKQHIM-VIFPVBQESA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355316 SCANS=12289 58.040821 22482.90625 62.982639 11280.277344 72.045097 167387.609375 74.024323 26514.634766 74.060883 34286.730469 76.051178 1153206.25 92.55217 66861.828125 94.041634 19742.84375 97.550453 14395.03125 102.05526 143057.53125 112.167023 14889.826172 114.066353 90979.648438 116.082001 31035.830078 118.04998 984845.3125 120.065529 116605.945312 122.036278 93306.765625 131.092606 241401.828125 132.076416 40088.109375 135.076477 69195.242188 137.031952 24665.703125 137.037445 73544.109375 137.059555 11894718.0 144.67926 15903.535156 147.844116 14158.555664 159.087524 540535.0 159.098236 12688.65918 160.071426 3786623.25 177.056503 37464.289062 177.065933 88334.664062 177.072861 64843.683594 177.097961 13625042.0 177.123672 75203.882812 177.130295 95445.242188 177.157806 23755.388672 182.001114 18792.310547 211.996536 13953.575195 213.543152 16263.499023 253.39621 15296.348633 313.149628 337679.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355317 PEPMASS=335.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCONC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N4O5/c1-21-11-6-8(2-3-10(11)18)7-16-9(12(19)20)4-5-22-17-13(14)15/h2-3,6,9,16,18H,4-5,7H2,1H3,(H,19,20)(H4,14,15,17)/t9-/m0/s1 INCHIAUX=IEHPBTDOFKQHIM-VIFPVBQESA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355317 SCANS=12290 65.011642 9119.185547 70.144173 2566.781494 81.030273 10797.720703 86.167107 2663.178223 90.977371 3365.305664 92.549911 9583.458984 92.554947 3515.275635 96.042412 7449.41748 97.014107 4837.124023 98.032898 55631.605469 100.713348 3479.932861 110.021332 18601.714844 116.612213 2725.339111 117.878883 2714.125488 117.970963 2557.344971 122.022293 3343.950928 122.036232 4353.672363 124.036926 46078.757812 134.032318 32614.736328 135.071991 4278.268066 137.059555 605351.875 138.063019 37316.148438 139.047638 71662.078125 139.064255 4973.07373 140.031616 185844.671875 140.040527 4231.890625 152.042816 57549.640625 152.069977 4817.12793 153.07402 12962.644531 154.083176 2934.223877 158.964355 4680.446777 159.041428 1165213.125 159.06839 6188.616211 160.046234 2922.891846 164.042511 6059.379883 177.051666 9688.813477 181.055359 3648.811523 181.06929 202490.25 182.053421 576053.5 198.017548 25325.40625 198.07608 8312.021484 199.020432 58453.257812 199.041214 17474.080078 199.07991 2594376.75 199.109604 13089.541016 199.11824 15393.292969 200.067764 8404.396484 260.088379 14992.271484 267.005493 3399.153564 272.126068 8095.724609 275.100525 17896.667969 302.369934 3426.869141 317.120453 8015.265625 335.131805 318914.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016355318 PEPMASS=290.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccc(O)c(O)c2)ccc1O INCHI=InChI=1S/C16H19NO4/c1-21-16-9-12(3-5-14(16)19)10-17-7-6-11-2-4-13(18)15(20)8-11/h2-5,8-9,17-20H,6-7,10H2,1H3 INCHIAUX=RDJMFAMDLIMUFW-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355318 SCANS=12291 64.748291 131759.5625 65.455078 126123.0 67.846992 124038.359375 73.318848 122461.875 76.632561 122583.109375 91.055107 493577.34375 92.547562 217391.21875 92.553749 726285.0625 94.041908 332641.59375 97.698036 147105.390625 101.502327 157466.90625 104.552788 129204.46875 119.049393 380772.5625 122.036369 1214235.625 136.286255 158087.078125 137.014496 159710.828125 137.018097 241424.125 137.031265 552283.125 137.037552 1225637.625 137.059586 197743632.0 137.076736 830077.875 137.081635 1149270.125 137.08815 397776.125 137.093323 225855.046875 137.107407 244041.0 137.840042 187562.15625 152.070221 141836.171875 154.086029 38355840.0 154.133804 912030.6875 165.073822 148072.453125 290.136505 320262.28125 290.186951 188433.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355319 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4/c1-17-11-7-9(4-5-10(11)14)8-13-6-2-3-12(15)16/h4-5,7,13-14H,2-3,6,8H2,1H3,(H,15,16) INCHIAUX=GHDLCPLJYCCJCX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355319 SCANS=12292 51.023991 71109.78125 55.203442 42774.304688 58.908081 44878.449219 63.31852 50378.667969 66.047142 49074.046875 67.152458 44045.46875 69.034012 87416.117188 69.391739 48054.132812 81.070312 114729.34375 86.060547 1369433.875 87.044579 3623095.5 87.04892 63577.910156 91.741287 54253.75 92.552551 50453.386719 94.041672 153212.015625 104.0709 24149882.0 104.08506 127320.296875 105.033173 49857.921875 105.070007 130855.101562 121.451149 50588.761719 122.036331 621393.25 137.012314 102205.679688 137.05957 105480792.0 137.076614 631875.0 137.08136 638998.875 137.087997 305734.09375 137.100433 171724.953125 183.454712 64747.1875 222.500397 55818.773438 240.122482 286434.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016355320 PEPMASS=240.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4/c1-17-11-7-9(4-5-10(11)14)8-13-6-2-3-12(15)16/h4-5,7,13-14H,2-3,6,8H2,1H3,(H,15,16) INCHIAUX=GHDLCPLJYCCJCX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355320 SCANS=12293 51.023998 32364.939453 60.230209 31605.662109 66.841347 28000.3125 69.034431 34704.417969 77.527733 34402.546875 82.327782 27161.306641 83.736107 32685.501953 86.060516 635670.375 87.040154 22123.546875 87.044518 1343626.875 92.54982 100756.242188 92.554916 36548.675781 94.041786 95957.953125 101.440483 33365.921875 104.070869 11046971.0 105.070122 127642.742188 117.357483 32295.394531 122.035957 236182.3125 136.637192 35660.023438 137.018677 60302.25 137.037384 261179.203125 137.059525 44313524.0 137.076797 198581.234375 137.081512 259408.015625 137.106888 65475.074219 208.005264 36599.972656 240.122208 224840.859375 240.174606 328867.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355321 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(=O)O)ccc1O INCHI=InChI=1S/C12H17NO4/c1-17-11-7-9(4-5-10(11)14)8-13-6-2-3-12(15)16/h4-5,7,13-14H,2-3,6,8H2,1H3,(H,15,16) INCHIAUX=GHDLCPLJYCCJCX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1061 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355321 SCANS=12294 51.024059 64594.230469 52.152248 35817.417969 65.039818 43552.917969 65.710167 43713.980469 67.22805 36482.878906 67.467216 40972.09375 69.034142 97883.773438 86.06057 1135105.5 87.044563 2840177.75 92.405327 47588.453125 92.549728 49559.960938 94.041763 204193.828125 101.913109 44436.386719 104.070923 18971248.0 104.085182 109254.015625 110.903557 43647.695312 110.965981 52038.167969 122.036232 493774.59375 137.018585 114902.492188 137.037552 468432.09375 137.042419 457076.34375 137.059586 82680376.0 137.076721 353185.25 137.081589 525568.875 137.094254 112052.65625 137.106781 97662.773438 203.348206 53156.75 233.150818 48053.320312 240.122711 321967.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016355322 PEPMASS=248.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C13H17N3O2/c1-18-13-6-10(2-3-12(13)17)7-14-5-4-11-8-15-9-16-11/h2-3,6,8-9,14,17H,4-5,7H2,1H3,(H,15,16) INCHIAUX=WXOLNFUYPRRUFJ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1505 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355322 SCANS=12295 51.024158 521905.46875 56.839741 525738.0625 83.060837 3405962.0 83.255119 666798.375 92.549873 2960122.25 94.041847 2298760.25 95.060738 41114668.0 106.392883 598721.4375 106.85302 615183.4375 110.071297 1842881.75 112.08712 427861152.0 112.099678 2881275.75 112.103233 2445169.25 115.423866 649541.75 122.036453 4006090.25 137.03746 3992538.5 137.059525 725470400.0 137.076645 4494209.0 137.081558 4176475.25 143.682785 733005.0 230.12796 2562689.75 248.138809 58331416.0 263.451965 667389.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355323 PEPMASS=270.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]cn2)ccc1O INCHI=InChI=1S/C13H17N3O2/c1-18-13-6-10(2-3-12(13)17)7-14-5-4-11-8-15-9-16-11/h2-3,6,8-9,14,17H,4-5,7H2,1H3,(H,15,16) INCHIAUX=WXOLNFUYPRRUFJ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355323 SCANS=12296 51.586281 18049.451172 55.225929 16742.691406 66.904709 17069.287109 76.477028 21285.001953 85.750862 16866.289062 92.549362 39027.574219 92.554466 21794.574219 118.417168 17310.650391 134.06871 9131437.0 134.089569 53226.339844 137.05983 26350.808594 146.068771 52998.183594 159.041382 7357588.5 177.052063 79792.03125 178.379105 22977.255859 201.987473 25759.691406 227.666061 19875.826172 270.120728 4592040.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355324 PEPMASS=325.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C15H24N4O4/c1-23-13-8-10(5-6-12(13)20)9-19-15(17)18-7-3-2-4-11(16)14(21)22/h5-6,8,11,20H,2-4,7,9,16H2,1H3,(H,21,22)(H3,17,18,19)/t11-/m0/s1 INCHIAUX=WOMOPVNIEGWELG-NSHDSACASA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355324 SCANS=12297 52.179951 70452.929688 60.056469 405679.625 60.05888 70890.789062 73.064438 123589.0625 74.024742 84268.28125 82.810753 78153.679688 84.081291 1976652.875 85.065369 149406.765625 86.097214 411341.0 92.548843 235256.890625 92.55468 149691.5 94.041481 97304.976562 101.094582 88575.625 102.090782 92447.734375 106.563423 84247.625 111.091988 217503.375 112.076218 152171.234375 122.036362 246966.9375 126.102547 1354418.875 127.086639 273333.75 128.117981 161449.78125 129.101929 166080.484375 130.086212 3947577.0 137.037613 286038.15625 137.059555 44788160.0 144.112991 15959215.0 145.14473 392600.65625 145.743988 79490.5625 147.1129 421767.125 154.096313 92635.617188 155.080978 259455.65625 171.123337 145570.6875 172.107788 7040210.5 188.126068 494432.34375 189.098755 734451.0 189.107025 584782.625 189.134354 103705720.0 189.169937 619454.25 280.164978 158757.625 325.186371 9747826.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355325 PEPMASS=347.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC[C@H](N)C(=O)O)ccc1O INCHI=InChI=1S/C15H24N4O4/c1-23-13-8-10(5-6-12(13)20)9-19-15(17)18-7-3-2-4-11(16)14(21)22/h5-6,8,11,20H,2-4,7,9,16H2,1H3,(H,21,22)(H3,17,18,19)/t11-/m0/s1 INCHIAUX=WOMOPVNIEGWELG-NSHDSACASA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355325 SCANS=12298 52.77813 27678.886719 52.780411 8857.541016 58.657341 6270.952148 71.129433 7907.999023 71.982643 9840.391602 79.745537 6695.536621 86.01564 10716.076172 90.469566 7223.991211 90.977043 31435.017578 92.55088 39794.410156 92.555893 9076.275391 106.032417 7219.082031 106.062767 16050.525391 122.036697 12262.242188 137.05957 1002510.9375 137.074799 11002.071289 148.034225 17980.314453 149.068512 78944.570312 150.051819 16860.433594 150.099701 34534.214844 151.084015 86891.3125 152.068115 199591.078125 159.041443 1618181.5 161.457443 9135.912109 163.470734 7144.85791 166.094833 613382.5625 169.094467 77675.789062 175.095413 33035.609375 176.079224 815429.0 177.051407 12113.249023 177.063934 86486.335938 193.105881 530536.625 194.089828 674061.5625 195.887589 8451.854492 207.956009 12478.586914 211.027298 17363.927734 211.050949 14452.231445 211.074371 67994.101562 211.082886 59418.199219 211.116257 10526945.0 211.148499 58711.058594 211.158264 70886.679688 211.170349 26617.554688 233.098038 26550.089844 237.216354 10908.990234 247.109177 8944.422852 285.167328 10261.253906 306.038544 61669.8125 306.070557 15073.206055 347.167358 79670.242188 347.202698 11658.517578 END IONS BEGIN IONS TITLE=CCMSLIB00016355326 PEPMASS=325.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C15H24N4O4/c1-23-13-8-10(5-6-12(13)20)9-19-11(14(21)22)4-2-3-7-18-15(16)17/h5-6,8,11,19-20H,2-4,7,9H2,1H3,(H,21,22)(H4,16,17,18)/t11-/m0/s1 INCHIAUX=BIBMOUUYIOFPGN-NSHDSACASA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355326 SCANS=12299 52.179951 70452.929688 60.056469 405679.625 60.05888 70890.789062 73.064438 123589.0625 74.024742 84268.28125 82.810753 78153.679688 84.081291 1976652.875 85.065369 149406.765625 86.097214 411341.0 92.548843 235256.890625 92.55468 149691.5 94.041481 97304.976562 101.094582 88575.625 102.090782 92447.734375 106.563423 84247.625 111.091988 217503.375 112.076218 152171.234375 122.036362 246966.9375 126.102547 1354418.875 127.086639 273333.75 128.117981 161449.78125 129.101929 166080.484375 130.086212 3947577.0 137.037613 286038.15625 137.059555 44788160.0 144.112991 15959215.0 145.14473 392600.65625 145.743988 79490.5625 147.1129 421767.125 154.096313 92635.617188 155.080978 259455.65625 171.123337 145570.6875 172.107788 7040210.5 188.126068 494432.34375 189.098755 734451.0 189.107025 584782.625 189.134354 103705720.0 189.169937 619454.25 280.164978 158757.625 325.186371 9747826.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355327 PEPMASS=347.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C15H24N4O4/c1-23-13-8-10(5-6-12(13)20)9-19-11(14(21)22)4-2-3-7-18-15(16)17/h5-6,8,11,19-20H,2-4,7,9H2,1H3,(H,21,22)(H4,16,17,18)/t11-/m0/s1 INCHIAUX=BIBMOUUYIOFPGN-NSHDSACASA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355327 SCANS=12300 52.77813 27678.886719 52.780411 8857.541016 58.657341 6270.952148 71.129433 7907.999023 71.982643 9840.391602 79.745537 6695.536621 86.01564 10716.076172 90.469566 7223.991211 90.977043 31435.017578 92.55088 39794.410156 92.555893 9076.275391 106.032417 7219.082031 106.062767 16050.525391 122.036697 12262.242188 137.05957 1002510.9375 137.074799 11002.071289 148.034225 17980.314453 149.068512 78944.570312 150.051819 16860.433594 150.099701 34534.214844 151.084015 86891.3125 152.068115 199591.078125 159.041443 1618181.5 161.457443 9135.912109 163.470734 7144.85791 166.094833 613382.5625 169.094467 77675.789062 175.095413 33035.609375 176.079224 815429.0 177.051407 12113.249023 177.063934 86486.335938 193.105881 530536.625 194.089828 674061.5625 195.887589 8451.854492 207.956009 12478.586914 211.027298 17363.927734 211.050949 14452.231445 211.074371 67994.101562 211.082886 59418.199219 211.116257 10526945.0 211.148499 58711.058594 211.158264 70886.679688 211.170349 26617.554688 233.098038 26550.089844 237.216354 10908.990234 247.109177 8944.422852 285.167328 10261.253906 306.038544 61669.8125 306.070557 15073.206055 347.167358 79670.242188 347.202698 11658.517578 END IONS BEGIN IONS TITLE=CCMSLIB00016355328 PEPMASS=268.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CC(O)CC2C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO5/c1-19-12-4-8(2-3-11(12)16)6-14-7-9(15)5-10(14)13(17)18/h2-4,9-10,15-16H,5-7H2,1H3,(H,17,18) INCHIAUX=VVEWEZXJRDUCCH-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1417 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355328 SCANS=12301 51.024059 2879.678955 53.86113 2213.897949 54.409241 2037.606201 55.15126 2191.055908 68.050201 8631.80957 78.541878 2603.830078 78.70108 2564.793701 86.060562 93203.210938 86.09687 11163.068359 90.977142 298344.71875 90.981644 2660.307617 90.985367 3956.428711 92.552879 9104.498047 94.041702 6082.138672 103.251999 2445.497314 114.055138 8529.607422 117.044998 4739.410645 122.036217 20610.634766 132.044662 10767.493164 132.049515 7329.839844 132.06546 1609546.375 132.0858 10312.236328 132.092041 4328.1875 132.101334 27732.341797 132.55928 2846.960938 134.202927 2397.30249 137.012985 4643.941895 137.025085 5442.59082 137.037643 18177.396484 137.059586 3071732.0 137.081696 19595.478516 137.100601 3249.432617 138.063553 4854.788086 142.340408 3078.637451 148.036758 2747.901855 158.963882 129502.914062 164.034149 3076.569336 168.028992 12891.834961 181.060547 178404.46875 190.791718 2797.022461 205.944763 2975.92041 206.039246 4129.939941 210.039459 16932.953125 226.951294 9213.222656 227.066055 53387.871094 243.516739 2777.565186 268.119019 26924.951172 268.206177 11447.589844 268.233917 3303.359863 268.299194 3768.52417 END IONS BEGIN IONS TITLE=CCMSLIB00016355329 PEPMASS=290.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CC(O)CC2C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO5/c1-19-12-4-8(2-3-11(12)16)6-14-7-9(15)5-10(14)13(17)18/h2-4,9-10,15-16H,5-7H2,1H3,(H,17,18) INCHIAUX=VVEWEZXJRDUCCH-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1418 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355329 SCANS=12302 57.557091 2206.722168 71.979134 4786.154297 71.98278 53583.253906 73.924713 2629.290527 86.015381 111152.007812 86.020767 3204.042236 90.97715 1439588.75 90.988953 10608.298828 91.002632 2737.092285 91.980469 4121.948242 92.552811 9832.210938 94.041382 2759.559814 108.041977 13886.235352 122.03653 8564.868164 126.052559 6412.04541 137.059601 982424.875 137.081131 6227.962402 152.031387 19476.753906 154.002853 4931.665039 154.047318 250686.28125 154.057251 3165.647461 154.075287 2340.61377 154.086075 99626.210938 154.133499 4204.236816 158.936844 5563.061523 158.963928 1062639.625 159.041443 451373.40625 159.967331 7845.239746 183.745087 3296.09668 207.956635 72791.71875 221.989929 17963.130859 226.951126 236944.28125 241.394913 3187.37793 249.060333 7057.169434 287.309784 2665.308594 290.099365 561094.625 290.282745 5863.816895 END IONS BEGIN IONS TITLE=CCMSLIB00016355330 PEPMASS=334.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO6/c1-24-16-8-11(3-5-14(16)20)9-18-12(17(22)23)6-10-2-4-13(19)15(21)7-10/h2-5,7-8,12,18-21H,6,9H2,1H3,(H,22,23) INCHIAUX=JSQJOAYMEFKGOG-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355330 SCANS=12303 51.024101 14008.279297 61.076759 41245.117188 61.166451 8734.620117 65.039581 14010.299805 65.239883 8752.952148 70.476852 9426.19043 72.75489 9615.80957 77.039482 12017.415039 92.547699 16881.277344 92.553917 29742.492188 94.041924 33376.59375 107.049767 36626.0625 110.236603 10153.061523 111.044403 26409.957031 122.036461 76889.25 134.060547 12321.0625 135.034225 19545.503906 135.043915 310154.84375 135.185349 12094.1875 137.037491 63040.871094 137.059586 11359176.0 137.081589 71471.039062 138.062912 503836.09375 139.038757 573140.375 152.045044 14561.173828 152.070419 2751690.75 163.038681 153797.625 181.04924 2406789.25 197.128281 68015.546875 198.075821 5285044.0 198.131485 80850.195312 271.0289 19978.128906 312.768036 11139.453125 334.183777 22200.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016355331 PEPMASS=356.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO6/c1-24-16-8-11(3-5-14(16)20)9-18-12(17(22)23)6-10-2-4-13(19)15(21)7-10/h2-5,7-8,12,18-21H,6,9H2,1H3,(H,22,23) INCHIAUX=JSQJOAYMEFKGOG-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355331 SCANS=12304 53.590012 1996.695557 59.097618 2635.863525 62.144459 2344.027588 63.300152 2848.592285 83.049538 6780.644531 90.977074 8271.09082 92.550308 13543.240234 101.173027 3032.121826 102.055222 10539.542969 111.044296 55791.289062 122.036362 7089.351074 132.272873 2933.240479 137.05957 789935.1875 144.080536 7738.318848 158.964447 6151.952148 159.041473 1223978.0 159.533051 3157.65918 162.051865 9499.144531 163.055695 8334.37207 164.057602 4105.454102 174.052795 16628.210938 174.090744 3381.9646 177.052231 10812.739258 183.186508 3604.985352 190.050491 5372.225098 193.738571 3182.951904 200.068207 7086.962402 202.108398 6635.558105 203.030304 4596.929688 220.057831 354799.5 220.079681 22635.767578 246.221436 23858.142578 250.947327 3453.148193 338.101471 3765.336914 356.109528 390440.34375 356.148407 75418.023438 356.210541 5253.538086 356.35141 5066.105957 END IONS BEGIN IONS TITLE=CCMSLIB00016355332 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(C)C)C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO4/c1-9(2)6-11(14(17)18)15-8-10-4-5-12(16)13(7-10)19-3/h4-5,7,9,11,15-16H,6,8H2,1-3H3,(H,17,18) INCHIAUX=NXIFIFOMKFTTFL-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:349 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355332 SCANS=12305 51.02412 18927.068359 51.953121 15014.897461 53.759109 14084.419922 55.018711 11850.524414 65.039513 15749.922852 66.047577 14230.459961 78.482147 14525.692383 86.096939 1784571.875 92.551247 122394.328125 94.041496 90260.242188 114.091026 36653.285156 122.036346 295919.6875 132.101852 4052101.5 136.285767 44282.167969 136.295319 19824.519531 137.019516 28977.759766 137.05957 32465140.0 137.081482 211980.09375 137.094101 44328.335938 137.105103 39727.390625 137.839951 41619.847656 186.119934 15158.553711 268.15564 15615.163086 268.264557 34890.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355333 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(C)C)C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO4/c1-9(2)6-11(14(17)18)15-8-10-4-5-12(16)13(7-10)19-3/h4-5,7,9,11,15-16H,6,8H2,1-3H3,(H,17,18) INCHIAUX=NXIFIFOMKFTTFL-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355333 SCANS=12306 51.02401 8876.37793 57.254471 5576.071289 58.843079 4365.771973 59.54496 4498.306641 86.096947 532209.625 86.102386 10909.638672 91.055092 5895.560547 92.547493 7437.972656 92.552994 18262.953125 94.041687 27669.306641 116.905571 6337.785156 122.036247 100308.789062 132.101837 1368209.5 136.051331 5315.000977 136.290833 7761.702637 137.00827 6958.731445 137.019302 9876.46875 137.037338 62626.265625 137.05957 10724685.0 137.07663 60452.082031 137.081558 62932.957031 137.094177 14389.233398 137.105301 13395.155273 137.835114 11596.354492 147.78183 5911.619141 187.809845 5946.193848 215.185287 5930.451172 226.980515 5864.422852 246.665176 6695.73584 268.204102 20245.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016355334 PEPMASS=298.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN(C)CCS(=O)(=O)O)ccc1O INCHI=InChI=1S/C11H17NO5S/c1-12(5-6-18(14,15)16)8-9-3-4-10(13)11(7-9)17-2/h3-4,7,13H,5-6,8H2,1-2H3,(H,14,15,16) INCHIAUX=SCJJWGVSWVGPKZ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355334 SCANS=12307 51.758411 9079.18457 58.37262 10802.429688 71.98246 9681.000977 74.70356 9698.482422 81.713547 9752.624023 85.403793 10964.310547 92.550873 56219.082031 122.036377 21172.238281 130.977295 38040.128906 136.443832 11770.983398 137.05957 3008858.0 140.396866 11709.378906 159.041428 300950.4375 160.003433 12752.553711 161.991119 72880.539062 161.997345 59959.742188 162.019302 10821810.0 162.047379 69816.859375 162.07872 12805.208984 180.029694 49379.140625 194.469604 15978.473633 203.046234 19546.091797 298.07135 536362.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355335 PEPMASS=298.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_vanillin (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)ccc1O INCHI=InChI=1S/C14H19NO6/c1-8(21-9(2)16)13(14(18)19)15-7-10-4-5-11(17)12(6-10)20-3/h4-6,8,13,15,17H,7H2,1-3H3,(H,18,19)/t8-,13+/m1/s1 INCHIAUX=WMAMLWUPDOEQDL-OQPBUACISA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355335 SCANS=12308 51.02401 31639.394531 64.391579 18029.292969 71.060059 16163.135742 77.039253 17356.400391 80.808823 21053.826172 91.055122 21306.511719 92.549957 63462.0625 94.041489 47002.769531 95.045486 35589.523438 102.055252 331956.34375 109.065399 27604.21875 116.460777 18940.982422 120.065742 86165.523438 122.036362 198661.03125 123.039978 95775.40625 130.065002 41821.761719 130.074066 26573.884766 131.048874 46439.527344 132.051834 26554.257812 137.037704 130728.195312 137.05957 19085938.0 137.106384 22967.123047 138.040649 101593.445312 138.045944 71954.34375 138.054764 235493.65625 138.062881 13408612.0 138.084915 66381.414062 138.090927 28058.484375 138.104767 20992.128906 144.056778 51968.625 144.062698 63414.285156 144.071762 130500.789062 144.080612 7017506.5 144.104172 40387.808594 145.060257 48228.367188 145.084091 8257093.5 156.080627 145426.890625 157.084076 232533.328125 159.091431 24545.789062 161.107025 1810837.75 162.07605 404186.15625 162.110626 2087205.5 163.075516 62378.0 164.078308 97443.234375 221.114899 36863.960938 249.10939 73700.734375 265.106873 27054.328125 266.112671 89177.523438 280.132568 61979.363281 281.136047 3634379.5 298.161621 146468.09375 298.347015 37100.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016355336 PEPMASS=320.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H](C(=O)O)[C@@H](C)OC(C)=O)ccc1O INCHI=InChI=1S/C14H19NO6/c1-8(21-9(2)16)13(14(18)19)15-7-10-4-5-11(17)12(6-10)20-3/h4-6,8,13,15,17H,7H2,1-3H3,(H,18,19)/t8-,13+/m1/s1 INCHIAUX=WMAMLWUPDOEQDL-OQPBUACISA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355336 SCANS=12309 51.488529 4100.746582 52.888199 3948.342285 58.888569 4029.910156 72.859962 4313.827637 76.650146 4246.725098 92.550049 6190.345215 93.193703 5042.380859 122.036331 9054.091797 122.057793 14063.736328 124.036926 44185.042969 137.059525 1492306.375 137.08197 12955.550781 158.056961 4795.934082 159.041397 1469807.875 160.049362 9511.46582 166.047211 1292273.375 166.085617 16905.730469 177.051437 14753.136719 184.057846 192184.015625 184.095276 6378.696289 184.143631 5891.447754 216.098953 7172.432617 234.109619 32852.996094 258.109467 136851.390625 260.08902 118691.28125 273.329895 4787.131836 302.099243 775170.1875 320.109375 37245.179688 320.294922 12010.061523 END IONS BEGIN IONS TITLE=CCMSLIB00016355337 PEPMASS=356.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C16H21NO8/c1-24-13-8-10(2-3-12(13)18)9-17-11(16(22)23)6-7-25-15(21)5-4-14(19)20/h2-3,8,11,17-18H,4-7,9H2,1H3,(H,19,20)(H,22,23)/t11-/m0/s1 INCHIAUX=DRNNNDGXVLMZQM-NSHDSACASA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355337 SCANS=12310 50.46389 18316.71875 53.63863 16046.599609 55.019371 28783.537109 56.050289 176817.03125 57.680752 14782.958984 64.77002 16550.072266 67.129013 18431.322266 70.862778 18759.667969 74.024353 38560.339844 74.060677 408019.375 84.045013 52800.757812 92.550034 81811.164062 93.483162 21476.449219 101.023529 257227.109375 102.041206 24944.916016 102.055267 3746879.25 104.071114 37073.242188 115.592987 19623.818359 120.058678 24620.435547 120.065613 1618253.5 122.036293 107680.148438 126.054893 44521.628906 137.037445 79698.070312 137.05954 11566077.0 174.075638 112387.328125 184.060303 254018.234375 202.070648 308639.0 204.610458 20037.117188 220.036621 69207.328125 220.081223 10099555.0 259.35791 19189.097656 297.034393 77124.164062 314.041687 25526.707031 315.046722 114716.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016355338 PEPMASS=378.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C16H21NO8/c1-24-13-8-10(2-3-12(13)18)9-17-11(16(22)23)6-7-25-15(21)5-4-14(19)20/h2-3,8,11,17-18H,4-7,9H2,1H3,(H,19,20)(H,22,23)/t11-/m0/s1 INCHIAUX=DRNNNDGXVLMZQM-NSHDSACASA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355338 SCANS=12311 52.181641 7582.481934 53.574459 8337.291016 59.193539 7873.345215 60.515259 12774.841797 60.634739 7693.802734 63.252251 10236.775391 79.932907 9439.133789 92.55381 27991.181641 107.681412 8192.0 108.003143 10264.280273 124.036583 62037.320312 137.05954 1827060.5 141.015488 70941.71875 142.047516 67947.640625 159.041428 1082542.625 188.067688 14609.681641 197.04184 501342.15625 206.041901 37925.0 224.052521 722196.75 224.074905 21622.693359 225.035858 57672.316406 242.011429 33961.039062 242.063019 5630775.0 260.088898 63919.292969 260.543182 10921.169922 278.098389 24961.195312 378.115295 529979.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016355339 PEPMASS=258.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccccc2)ccc1O INCHI=InChI=1S/C16H19NO2/c1-19-16-11-14(7-8-15(16)18)12-17-10-9-13-5-3-2-4-6-13/h2-8,11,17-18H,9-10,12H2,1H3 INCHIAUX=MTAGFKXNJKRAKR-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355339 SCANS=12312 50.016079 732350.5 51.02388 1705602.75 65.08297 710092.4375 66.047287 1054765.25 67.387016 769980.1875 77.039436 1430371.375 79.05484 1495969.25 94.041656 3473979.75 105.055588 999165.25 105.070129 187935744.0 122.036247 12066193.0 122.0783 2275902.0 122.096474 307014944.0 136.284271 992228.375 137.018524 1657745.125 137.03743 9755512.0 137.05954 1550667392.0 137.07663 8575424.0 137.081589 9013472.0 137.088028 4010900.25 137.106857 1349337.375 212.005341 794216.5625 230.789627 896233.125 258.147583 1947626.125 END IONS BEGIN IONS TITLE=CCMSLIB00016355340 PEPMASS=258.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccccc2)ccc1O INCHI=InChI=1S/C16H19NO2/c1-19-16-11-14(7-8-15(16)18)12-17-10-9-13-5-3-2-4-6-13/h2-8,11,17-18H,9-10,12H2,1H3 INCHIAUX=MTAGFKXNJKRAKR-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355340 SCANS=12313 51.02401 1155379.25 53.039558 1013649.25 54.579842 1128362.75 65.039413 1685769.125 66.046921 1269258.75 77.039093 2523998.25 79.054893 1361024.5 80.51976 963286.25 92.553528 2040088.5 92.788834 1063583.0 94.041519 5995978.0 103.054611 978020.625 105.070183 267751200.0 105.084587 1602741.75 122.036453 17869330.0 122.078323 3339760.5 122.096497 433167296.0 122.115044 3471349.5 129.252716 1184936.375 136.289658 1174759.125 137.037735 11333255.0 137.059586 2176553216.0 137.081848 15770216.0 137.087723 5239278.0 137.094086 3898462.0 235.078049 1334039.375 258.14679 2934849.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355341 PEPMASS=313.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccc(O)cc23)ccc1O INCHI=InChI=1S/C18H20N2O3/c1-23-18-8-12(2-5-17(18)22)10-19-7-6-13-11-20-16-4-3-14(21)9-15(13)16/h2-5,8-9,11,19-22H,6-7,10H2,1H3 INCHIAUX=UXKLMYXFJAGPOS-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355341 SCANS=12314 50.153419 116835.976562 51.024109 141481.703125 53.85305 146235.8125 55.168041 115642.59375 55.275459 121961.851562 62.62167 148233.203125 86.922943 141441.71875 91.054947 201145.484375 92.55349 431950.90625 94.041779 210538.046875 116.367706 153053.234375 122.036339 820498.8125 123.945091 144775.765625 131.049362 451775.09375 132.080841 189134.4375 137.031815 187651.359375 137.059586 108371296.0 137.081696 702855.75 145.064316 170077.578125 146.060104 388159.3125 155.603821 140801.78125 160.075485 74096464.0 160.102798 410599.25 163.074829 525928.125 172.075592 2466805.75 175.085663 271146.1875 177.10202 15420948.0 177.118073 340168.46875 236.10495 200773.171875 247.429977 144379.234375 264.100464 392469.46875 281.104523 408612.53125 291.173126 163222.734375 296.127594 15145807.0 296.155457 172421.84375 313.152069 339807.0 317.185486 154361.25 332.758453 165211.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355342 PEPMASS=262.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS(=O)(=O)O)ccc1O INCHI=InChI=1S/C10H15NO5S/c1-16-10-6-8(2-3-9(10)12)7-11-4-5-17(13,14)15/h2-3,6,11-12H,4-5,7H2,1H3,(H,13,14,15) INCHIAUX=NWLKERFKTPGOGQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355342 SCANS=12315 71.982887 12352.80957 83.060997 3816.203613 85.018929 17945.158203 90.977127 38468.238281 91.054459 3986.696777 92.548828 3623.064209 92.554192 5981.443848 93.469147 2338.958984 94.041557 12565.53125 95.049393 3475.010742 95.06076 8032.189941 105.070007 2353.126953 111.044273 10405.977539 112.086746 4496.503906 121.064919 25504.402344 122.036186 37929.847656 125.106667 3247.898438 126.021858 15147.56543 126.102577 81355.15625 126.109673 1503.933838 136.293762 2767.320312 137.037323 19888.716797 137.059555 2974049.0 137.081604 16961.523438 151.075302 10550.899414 158.964035 10555.713867 159.041977 4375.08252 170.190704 3026.519287 186.749481 2598.739502 189.137863 4794.729492 207.956985 8929.138672 245.14502 5753.905273 262.1203 19167.667969 262.154999 38329.320312 262.21701 9684.054688 262.25174 11550.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016355343 PEPMASS=284.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCS(=O)(=O)O)ccc1O INCHI=InChI=1S/C10H15NO5S/c1-16-10-6-8(2-3-9(10)12)7-11-4-5-17(13,14)15/h2-3,6,11-12H,4-5,7H2,1H3,(H,13,14,15) INCHIAUX=NWLKERFKTPGOGQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355343 SCANS=12316 56.0266 5950.320312 71.982727 23036.072266 85.019142 33865.652344 86.015259 36298.238281 90.977097 93119.117188 92.549179 15691.444336 92.555206 13294.791016 111.304581 7200.764648 112.544418 7035.192871 122.035751 13607.671875 137.05954 1746458.25 137.292068 9165.634766 148.003677 2044572.75 148.033951 120580.734375 148.059586 12406.324219 148.097351 17486.75 158.963654 22878.984375 159.041428 1596408.625 166.014053 12551.755859 177.052475 12749.232422 200.066467 7956.170898 207.956299 38375.863281 217.045609 8643.929688 217.514359 7508.084473 284.055634 41700.097656 284.329102 33714.726562 297.702606 7925.541992 END IONS BEGIN IONS TITLE=CCMSLIB00016355344 PEPMASS=297.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccccc23)ccc1O INCHI=InChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=PDAACQKFXIJYAL-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355344 SCANS=12317 51.02401 306934.8125 52.15897 99806.523438 54.859241 99552.164062 59.58205 98120.695312 68.26519 108880.664062 77.039284 133198.203125 83.368378 104086.4375 92.548752 391779.25 92.554871 238854.234375 94.041832 425555.46875 94.861557 119909.4375 106.837502 118737.078125 109.065163 169582.859375 115.053078 195972.4375 119.923157 126361.882812 122.036247 1688142.125 129.069473 177609.984375 130.064789 621745.75 130.918716 134325.890625 131.049057 586227.625 132.080673 275195.0625 137.012665 274530.03125 137.037643 1361855.625 137.05957 216795520.0 137.076645 1084938.25 137.081757 1352643.375 137.100754 384783.21875 137.111755 153568.09375 143.07283 133333.40625 144.030396 156494.5625 144.056992 815627.4375 144.062378 545326.625 144.080612 110146360.0 144.104248 695664.8125 156.08075 2679170.0 159.091309 251489.5 161.107086 28061938.0 163.075424 877712.125 220.111679 488832.40625 248.107193 721091.25 250.085663 169821.546875 265.109039 882370.4375 268.133209 147622.09375 280.132721 26950482.0 297.158783 798201.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355345 PEPMASS=297.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccccc23)ccc1O INCHI=InChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=PDAACQKFXIJYAL-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355345 SCANS=12318 50.36132 76408.765625 51.024071 118349.804688 63.09219 89456.117188 63.535648 79272.8125 65.039513 114345.539062 66.047546 96710.8125 72.453743 99213.265625 77.035294 97407.171875 77.039169 130904.398438 79.046494 92013.570312 79.885887 122757.28125 80.036163 101427.960938 80.040947 90717.890625 92.207657 93702.539062 92.549118 427608.96875 93.750954 110107.039062 94.041603 270795.75 100.850304 100448.367188 106.60614 119879.375 109.065048 170234.1875 115.054062 205012.875 122.036186 1347072.75 129.069656 200278.9375 130.065216 394560.59375 131.049347 425958.8125 132.080444 203925.65625 137.01268 160026.828125 137.037689 1061042.75 137.059586 157720048.0 137.076706 631898.375 137.081726 969995.25 137.100769 135176.65625 143.072281 142119.671875 144.04364 156756.984375 144.056931 624999.75 144.062683 398224.0 144.080612 78318112.0 144.104019 489449.90625 156.080704 2197257.75 159.091568 257059.34375 161.107086 20479088.0 163.075211 822178.125 168.748886 99884.796875 220.111588 300002.53125 248.106369 500440.5625 265.109039 546609.4375 267.157043 105676.242188 280.069305 125882.796875 280.132721 18343900.0 297.128174 126647.148438 297.158234 573573.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355346 PEPMASS=297.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccccc23)ccc1O INCHI=InChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=PDAACQKFXIJYAL-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355346 SCANS=12319 92.551613 324364.53125 94.041641 133934.453125 105.782547 100931.96875 122.036118 869229.5625 130.065018 258366.09375 131.04866 225879.40625 137.059555 97556104.0 137.081482 613820.875 143.072342 118420.09375 144.080612 49193784.0 144.103912 370538.5 156.080765 1326830.0 161.107101 12147721.0 161.117737 228159.28125 163.074982 444168.59375 248.106781 239314.703125 265.107666 312220.28125 273.63327 117718.90625 280.132721 12224049.0 280.160278 117508.617188 280.165436 135808.296875 297.157745 460568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355347 PEPMASS=297.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2c[nH]c3ccccc23)ccc1O INCHI=InChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3 INCHIAUX=PDAACQKFXIJYAL-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:4748 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355347 SCANS=12320 61.164822 1772.115356 61.542641 1626.450439 61.961449 1603.680298 63.214748 1726.481323 92.551201 2751.258789 109.101517 2052.183838 110.51915 2053.489746 127.024544 1989.498413 137.059555 167005.90625 137.068008 1470.712769 144.080627 88811.203125 161.037552 5540.450684 161.10704 8654.780273 192.234055 2079.633301 256.2995 4448.193359 279.231018 6202.481445 280.131866 12861.170898 280.194702 3740.284912 297.240692 2166.161621 297.271179 2408.93457 297.3302 2438.387207 END IONS BEGIN IONS TITLE=CCMSLIB00016355348 PEPMASS=274.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C16H19NO3/c1-20-16-10-13(4-7-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3 INCHIAUX=FBXZAFFVCDEUGU-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:1109 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355348 SCANS=12321 51.023979 183020.75 55.976379 135066.15625 56.68491 136493.5625 57.259251 130525.375 59.54715 124363.5625 65.039413 169941.734375 69.313316 130680.734375 74.070297 124670.617188 77.039368 179033.171875 91.054733 240116.796875 92.55249 290781.6875 93.070091 293614.5 94.041733 454070.3125 95.049553 184945.09375 103.054672 179448.09375 108.63166 155539.046875 115.13781 180450.6875 121.047112 326503.34375 121.06488 57047008.0 122.036324 1836240.125 137.012711 254994.703125 137.025238 298285.0 137.037643 1367901.75 137.059586 231421424.0 137.081863 1543265.375 137.087799 620315.8125 137.10054 319585.625 138.091187 34742108.0 234.532196 162345.40625 274.142822 360729.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016355349 PEPMASS=274.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C16H19NO3/c1-20-16-10-13(4-7-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3 INCHIAUX=FBXZAFFVCDEUGU-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch2_P2_C8.mzML:scan:407 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355349 SCANS=12322 50.053589 20667.933594 50.217491 20252.613281 51.023979 36187.53125 53.0033 26194.867188 53.486389 23090.351562 65.461769 31406.177734 66.047333 28782.816406 77.039192 30056.615234 79.964211 27518.705078 91.054672 47414.464844 93.070427 59300.859375 94.041786 76960.1875 98.01281 28424.119141 103.05468 37667.402344 104.273438 30943.873047 106.564697 30251.433594 120.08062 31866.958984 121.064888 10425737.0 122.036407 397725.96875 137.013397 44775.707031 137.037445 270150.5625 137.059601 41424840.0 137.076675 217238.21875 137.08165 233522.640625 137.100159 55900.96875 138.091187 6506564.0 142.568161 28496.785156 174.091476 108675.578125 209.266525 34283.179688 270.797729 30773.287109 274.143646 100734.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016355350 PEPMASS=442.388 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C26H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(26(30)31)21-20-22-25(28)29/h24,27H,2-23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=YSTZHMJEVSHRIY-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355350 SCANS=12323 55.611961 2168.78125 55.895561 1870.614136 80.890099 2635.481445 84.081123 5175.585938 97.055923 2497.40918 98.060364 15924.71875 112.07576 10669.125977 126.127632 6280.958008 144.065628 19640.439453 157.075577 4057.371826 158.153885 26081.958984 182.723907 2251.470947 237.008438 5449.701172 258.025208 6486.086914 276.033966 3130.934082 277.13324 3457.842285 295.230896 2504.420166 296.716675 3004.855957 336.362 8883.820312 337.362396 4547.963379 382.365967 8099.253418 396.383698 77550.140625 400.172638 2964.175049 424.378967 19922.167969 442.387726 189054.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016355351 PEPMASS=442.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C26H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(26(30)31)21-20-22-25(28)29/h24,27H,2-23H2,1H3,(H,28,29)(H,30,31) INCHIAUX=YSTZHMJEVSHRIY-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:706 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355351 SCANS=12324 51.120392 2261.188721 57.070332 8539.833984 65.788116 2524.845459 70.065536 4667.248047 71.085632 11022.714844 71.089211 3381.547363 73.01075 2532.715088 82.467888 2625.510742 84.081253 16337.157227 85.101334 4846.699219 92.553787 6682.492676 98.060493 127013.171875 99.044228 6869.421387 104.608513 3795.009766 110.59523 4280.655762 112.076012 72202.429688 116.070717 21098.578125 130.085983 5515.297852 144.065475 134621.09375 149.614578 2852.261963 162.075684 17267.574219 298.344849 5259.077637 336.361511 49873.71875 343.602997 3578.221924 378.372955 49241.8125 396.383301 577418.25 424.377686 115073.84375 442.388702 1288757.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355352 PEPMASS=448.414 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C29H53NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30-25-23-27-21-22-28(31)29(26-27)32-2/h21-22,26,30-31H,3-20,23-25H2,1-2H3 INCHIAUX=HXTSDRHGANBSBG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:214 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355352 SCANS=12325 51.360062 11222.136719 71.736557 12933.511719 77.275513 11016.77832 91.05468 116867.882812 92.549004 60122.410156 92.555458 36249.171875 95.049568 76570.164062 106.936417 12961.300781 112.101913 15923.806641 119.049347 280430.46875 123.08075 27547.085938 123.62735 14796.930664 136.051682 48377.339844 137.059189 38327.417969 141.690506 14172.891602 151.075317 5097001.5 151.100586 32416.941406 298.346222 118300.078125 310.347565 107582.921875 393.284576 15284.274414 448.41449 2810087.25 451.557922 16777.052734 459.073608 15094.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016355353 PEPMASS=448.415 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C29H53NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-30-25-23-27-21-22-28(31)29(26-27)32-2/h21-22,26,30-31H,3-20,23-25H2,1-2H3 INCHIAUX=HXTSDRHGANBSBG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355353 SCANS=12326 56.811089 2583.46582 60.483761 2960.03418 87.17897 3664.364014 91.054779 46841.15625 92.553299 3929.355225 95.049637 24412.142578 119.049339 96495.820312 123.080292 7036.599121 126.619476 4113.716797 136.051636 16978.738281 137.059555 29898.4375 151.042816 4862.874023 151.075317 1635696.125 151.100433 11843.212891 298.346893 33066.984375 310.346924 31360.107422 312.361389 11433.513672 324.362732 11497.996094 372.325012 7987.620605 373.329254 85990.71875 434.957397 4401.492188 448.414612 1142480.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355354 PEPMASS=475.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27-22-20-26(21-23-27)29(34)31-25-28(32)33/h20-23,30H,2-19,24-25H2,1H3,(H,31,34)(H,32,33) INCHIAUX=QWPYQAQZMKKYKM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355354 SCANS=12327 52.82082 12698.8125 58.607269 9958.597656 69.070717 12491.65625 79.828362 9069.841797 83.086067 21100.171875 92.55162 15401.969727 94.06572 12471.082031 97.101662 20453.226562 100.087593 33981.71875 111.001343 11129.503906 114.194359 9220.974609 118.105247 9795.666992 120.044693 152823.25 122.060379 105291.195312 134.060089 81758.179688 151.075302 12658.032227 195.0755 24843.646484 302.249146 13274.915039 325.118073 28848.111328 372.361511 54609.394531 382.350006 16797.787109 400.218506 17841.863281 400.357147 5697101.5 400.442444 21811.896484 400.466675 44330.292969 401.360718 25894.908203 475.185333 24169.408203 475.38855 206024.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016355355 PEPMASS=475.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C29H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-27-22-20-26(21-23-27)29(34)31-25-28(32)33/h20-23,30H,2-19,24-25H2,1H3,(H,31,34)(H,32,33) INCHIAUX=QWPYQAQZMKKYKM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355355 SCANS=12328 52.474201 2574.109863 57.070671 8330.786133 66.199516 3280.676025 69.070503 11714.625977 70.865379 3320.694336 71.086258 6126.401367 74.252403 2992.122803 74.28981 2774.554688 79.788963 2861.025635 83.085999 12747.091797 85.10154 6150.263672 90.838982 3320.133545 94.065628 25311.189453 97.101608 11619.845703 100.086983 5599.209473 106.06559 16095.260742 108.080429 4370.890137 120.044594 67539.46875 122.060181 70595.171875 134.06012 63608.433594 151.074875 19137.869141 176.980804 3003.401123 177.580505 3386.40625 195.077118 7697.151367 274.215759 5455.395996 284.034515 4650.749512 284.067841 3668.304688 288.230255 6057.648438 302.247559 10407.101562 316.263184 9642.530273 320.669312 3880.583008 325.117767 31544.660156 330.277557 6159.145508 344.294312 5429.114746 358.747498 3274.287842 372.362396 45562.746094 374.379211 3446.933105 382.347229 9808.583008 400.216858 8175.879395 400.248199 26135.898438 400.269867 23766.539062 400.357056 3813765.25 400.444153 16201.080078 400.46701 29333.597656 401.361053 18036.611328 403.140259 3318.115967 475.187286 26031.742188 475.388397 61116.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016355356 PEPMASS=501.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C31H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-30(31(35)36)23-26-25-33-29-21-20-27(34)24-28(26)29/h20-21,24-25,30,32-34H,2-19,22-23H2,1H3,(H,35,36)/t30-/m0/s1 INCHIAUX=MJRABEYDFGFVBS-PMERELPUSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355356 SCANS=12329 55.711441 12429.883789 60.04509 3632.01001 66.887894 2715.359375 71.086197 3281.954102 72.914337 2782.118896 73.530693 2718.031738 78.945587 2749.266846 88.039864 39649.292969 88.682404 3406.773682 92.549782 3412.112305 92.55558 2676.056152 96.41317 2717.678955 127.568573 2851.68335 134.060013 15352.024414 141.146606 3040.164062 146.060211 3619.726562 148.075638 546290.25 153.21196 3043.838623 160.075592 40861.886719 160.08757 4001.179443 162.054886 160703.046875 162.068756 5792.545898 186.054916 16700.337891 202.74295 3868.67749 204.065475 515740.6875 298.347229 10155.249023 354.335846 60897.054688 354.37912 3719.762207 421.552765 3834.920654 440.279266 2945.388428 455.402008 16188.485352 484.371826 9438.605469 501.404663 246307.9375 501.482452 4266.939941 END IONS BEGIN IONS TITLE=CCMSLIB00016355357 PEPMASS=501.405 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C31H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-32-30(31(35)36)23-26-25-33-29-21-20-27(34)24-28(26)29/h20-21,24-25,30,32-34H,2-19,22-23H2,1H3,(H,35,36)/t30-/m0/s1 INCHIAUX=MJRABEYDFGFVBS-PMERELPUSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:834 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355357 SCANS=12330 53.284321 3599.507324 55.711449 21891.75 60.04493 4647.024902 76.644058 3304.557373 82.14077 3433.633057 87.857643 3650.390625 88.034897 4729.45752 88.039879 71243.84375 88.467857 3443.114014 92.551964 6952.786133 94.933922 3346.246582 133.052277 4123.397461 134.059967 24862.4375 137.861191 3687.055908 148.075607 918883.3125 150.457703 3884.395752 153.283508 4878.030273 158.060699 7727.370605 160.075592 65885.421875 162.054825 272257.65625 162.068665 9967.874023 175.836792 3986.063721 186.055008 25887.878906 204.065414 842022.625 219.611969 3591.722412 298.348358 19605.429688 330.332764 3837.369385 354.336334 107941.664062 390.065094 4054.279053 399.785187 4090.08252 448.954437 3936.201904 455.398315 32537.542969 501.404663 434097.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355358 PEPMASS=412.415 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C26H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-25-22-19-20-23-26(28)29/h27H,2-25H2,1H3,(H,28,29) INCHIAUX=CJZFEOSIBXJFTE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355358 SCANS=12331 52.761391 3638.325195 54.448231 3386.0625 57.07053 16456.298828 57.073021 3721.109131 69.070663 34214.214844 71.086159 13753.519531 73.065559 5980.27832 85.101982 11941.102539 92.551491 28266.404297 96.081398 5226.865234 97.064911 16143.261719 103.102188 12490.635742 114.015244 4330.960938 114.091637 153304.296875 114.098137 3039.781006 115.075523 15291.637695 127.792732 4248.561035 128.461914 4871.922852 132.102097 18925.068359 165.523758 4625.407715 185.068161 4937.118652 213.566788 5005.510742 277.996887 4435.166992 296.33139 5901.597168 298.347198 23608.269531 366.409454 20377.898438 376.396179 6417.883789 394.354034 3370.480469 394.403839 158013.71875 412.268555 7307.240234 412.300476 21336.076172 412.322723 13072.404297 412.41449 2938587.5 413.41745 12772.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016355359 PEPMASS=412.415 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C26H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-25-22-19-20-23-26(28)29/h27H,2-25H2,1H3,(H,28,29) INCHIAUX=CJZFEOSIBXJFTE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355359 SCANS=12332 55.392151 3252.644287 57.070641 11483.386719 69.070717 22411.552734 71.08622 10098.65625 71.324493 3212.33374 73.065598 4149.86084 75.296097 3281.993896 79.055061 5768.64209 85.101646 10046.957031 85.554993 3247.625244 92.551567 13509.87793 96.08139 4794.717285 96.31073 2824.175293 97.065437 8489.586914 100.075882 3284.772217 103.102203 10082.724609 114.091637 101184.453125 115.075394 9568.671875 128.106979 6180.039062 132.102158 11425.878906 133.08432 3863.946289 174.157043 3255.233154 178.732758 3793.253662 192.928101 4311.577637 271.541962 3906.768311 296.330017 4480.691895 298.346008 18261.601562 366.370697 32732.664062 366.408844 6178.63623 376.390045 5861.984863 394.362885 2422.324463 394.404114 135243.484375 412.267578 6765.39502 412.299591 13585.171875 412.415253 2211896.0 412.529144 14889.359375 413.417053 4522.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016355360 PEPMASS=412.414 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCCC(=O)O INCHI=InChI=1S/C26H53NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-27-25-22-19-20-23-26(28)29/h27H,2-25H2,1H3,(H,28,29) INCHIAUX=CJZFEOSIBXJFTE-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355360 SCANS=12333 55.119419 12535.276367 56.33279 12807.950195 57.070671 48546.0 58.37706 15052.334961 62.24012 12798.134766 69.070763 159700.5 69.474052 14162.049805 70.451286 13304.582031 71.086273 78580.148438 73.065323 23419.246094 73.780899 17549.113281 79.054787 34746.652344 85.101662 63004.558594 92.553383 20594.039062 94.498489 14563.819336 96.081329 45095.480469 97.06543 79262.5625 99.428688 15040.291992 103.1017 28914.140625 110.942421 15757.782227 114.09169 792145.8125 114.097977 11092.707031 115.075722 84884.445312 128.107025 35714.296875 132.102112 82962.640625 171.86174 19590.765625 230.627701 16854.947266 256.23819 17303.263672 296.33197 18288.730469 298.346069 126169.132812 353.396881 24129.927734 376.390961 42091.566406 394.404266 923239.25 402.574158 18460.675781 412.30069 124193.390625 412.323334 96348.898438 412.414642 17675400.0 412.506439 84563.648438 412.529022 125114.140625 412.56073 47119.835938 412.59375 23537.308594 413.418945 63536.621094 END IONS BEGIN IONS TITLE=CCMSLIB00016355361 PEPMASS=469.436 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C28H56N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29-25-22-20-23-27(28(32)33)30-26(2)31/h27,29H,3-25H2,1-2H3,(H,30,31)(H,32,33)/t27-/m0/s1 INCHIAUX=LLRDOPSBGOOQMQ-MHZLTWQESA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355361 SCANS=12334 51.953289 23135.302734 52.156761 87978.578125 52.159451 662459.0 71.086304 36861.5625 75.849861 25619.828125 84.08139 1242762.875 85.065369 41105.886719 86.097054 66729.625 92.551224 54857.574219 96.079857 28687.199219 98.097092 33274.101562 115.338127 31381.587891 117.357117 49280.660156 126.091072 161500.109375 130.086182 659039.5 130.898285 31230.740234 154.085648 31976.296875 154.363098 35642.980469 166.542862 28369.126953 172.096497 120636.328125 255.874969 35867.472656 275.287445 30961.820312 298.346832 136469.484375 324.725952 36104.40625 364.393311 1676866.375 364.439575 69930.648438 366.408875 108467.382812 382.403839 262249.3125 391.404877 51336.210938 392.38974 64514.578125 408.889709 39289.703125 409.414551 600997.125 425.446411 102874.03125 427.425568 562661.6875 433.412964 42079.199219 469.436066 12858805.0 485.664032 37103.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016355362 PEPMASS=469.436 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C28H56N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-29-25-22-20-23-27(28(32)33)30-26(2)31/h27,29H,3-25H2,1-2H3,(H,30,31)(H,32,33)/t27-/m0/s1 INCHIAUX=LLRDOPSBGOOQMQ-MHZLTWQESA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355362 SCANS=12335 52.156792 38375.957031 52.159451 324495.34375 56.05006 8196.245117 57.07066 9865.561523 63.902111 6963.043457 65.56208 7313.435059 67.054916 8991.27832 69.070511 7304.657715 71.086578 8417.280273 77.471497 7827.494629 78.627739 7999.373535 84.07402 10761.506836 84.081413 773023.5 84.085617 7656.03125 84.088799 11798.478516 85.065376 20382.035156 86.096878 34077.777344 92.55349 43561.578125 98.09697 16032.078125 112.075844 16537.683594 117.356934 22808.357422 126.091476 88649.703125 128.106888 17532.818359 129.102493 60192.957031 130.078827 9983.828125 130.086273 496677.1875 130.096237 16091.341797 147.112442 9631.03418 154.086182 17305.560547 172.096573 58924.6875 189.122437 17289.751953 194.506897 9724.270508 200.336548 9829.104492 298.346039 73877.742188 350.377228 21734.865234 364.358032 16064.015625 364.393158 1055513.5 366.408966 90789.109375 382.404022 168485.703125 391.402802 20427.0625 392.388641 18674.875 409.414734 294793.0625 410.399048 41273.699219 425.444183 52796.371094 427.36734 15890.950195 427.425323 326000.03125 433.414673 16943.433594 451.424744 10724.46875 452.391602 12645.103516 469.297913 39690.28125 469.325714 37491.34375 469.436035 6166477.5 469.547424 33589.839844 469.573853 39720.363281 470.439606 16001.345703 END IONS BEGIN IONS TITLE=CCMSLIB00016355363 PEPMASS=416.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C29H53N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30-28(2)27-29-24-21-20-22-25-29/h20-22,24-25,28,30H,3-19,23,26-27H2,1-2H3 INCHIAUX=UMMQUDXKJGNMCW-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355363 SCANS=12336 58.845959 2099.57251 64.968987 1919.380371 69.091133 2056.106689 82.872467 2978.591553 85.101768 2845.961914 91.054749 172601.53125 92.291786 2251.47998 92.548088 2540.4021 92.553093 5848.334961 105.070137 14311.037109 109.379799 2669.324463 119.076958 3487.343506 119.085663 81320.390625 185.978363 2398.369873 217.583054 2427.489746 218.083145 2412.586914 285.222473 2976.382324 298.345795 26547.128906 307.321533 3070.134033 324.362274 12955.55957 416.4245 490694.4375 417.168579 3177.48584 END IONS BEGIN IONS TITLE=CCMSLIB00016355364 PEPMASS=521.443 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C30H56N4O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-23-21-29(35)33-28(30(36)37)24-27-25-32-26-34(27)2/h25-26,28,31H,3-24H2,1-2H3,(H,33,35)(H,36,37)/t28-/m0/s1 INCHIAUX=VECKYSFFKUZHAG-NDEPHWFRSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355364 SCANS=12337 52.719051 2341.825684 52.955269 1983.046875 56.665932 2098.158203 57.93544 2762.55957 57.937988 9251.981445 58.297779 2272.322998 61.506599 2517.282715 61.628368 2444.616699 62.825851 2374.381836 63.374741 2416.631836 64.140747 2613.881348 65.074768 2635.781982 85.874634 2529.997559 87.290657 2332.2146 92.550484 3625.760742 109.076317 24428.753906 113.916527 2760.997314 120.081017 3576.305176 124.086731 3571.549072 126.102654 6882.396973 150.102371 4919.823242 151.07579 18043.251953 153.066025 8730.696289 166.097855 2819.959717 168.101288 6124.623535 168.113159 19954.007812 170.092331 26182.753906 194.093124 7311.627441 212.102737 95205.296875 214.607086 3142.599609 224.102859 25449.626953 310.346191 4769.283203 324.362518 4304.282227 402.927551 2635.448975 521.361694 3682.635254 521.442078 166843.515625 545.858582 3430.154785 END IONS BEGIN IONS TITLE=CCMSLIB00016355365 PEPMASS=575.441 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35-30(28-32(37)38)33(39)36-31(34(40)41-2)27-29-24-21-20-22-25-29/h20-22,24-25,30-31,35H,3-19,23,26-28H2,1-2H3,(H,36,39)(H,37,38) INCHIAUX=WNBGYQBCHLNPBB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355365 SCANS=12338 50.086609 2619.890625 50.599411 4650.395996 57.070431 5835.297852 57.26833 4925.618164 58.662689 2874.27124 63.937569 15155.192383 71.085777 9127.763672 73.507828 2840.758789 84.044792 7461.525879 85.101334 9621.819336 88.040031 14472.699219 91.054703 6880.041016 92.55201 4521.755859 102.055443 29915.179688 120.072807 3995.800293 120.080948 60620.691406 130.065109 3372.922119 180.101807 91341.40625 197.578934 2824.408936 222.00444 3951.915283 298.345764 4548.605957 308.332703 3888.911621 324.361877 27544.738281 326.341553 3894.361572 350.339264 7155.33252 368.35199 523177.71875 427.406555 8946.631836 455.398895 81855.507812 515.361084 2136.658691 515.420288 90204.398438 515.498413 4286.766113 557.42804 3727.087402 575.441284 265630.1875 575.539368 4762.169922 END IONS BEGIN IONS TITLE=CCMSLIB00016355366 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35-30(28-32(37)38)33(39)36-31(34(40)41-2)27-29-24-21-20-22-25-29/h20-22,24-25,30-31,35H,3-19,23,26-28H2,1-2H3,(H,36,39)(H,37,38) INCHIAUX=WNBGYQBCHLNPBB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355366 SCANS=12339 50.599541 279642.5 57.07037 350537.625 57.07283 104571.5 57.26857 280566.09375 60.19384 61383.136719 63.93755 976773.375 71.086288 602970.375 83.085968 65477.753906 84.044983 660203.875 85.10183 619282.75 88.039963 825700.375 88.84156 62017.214844 91.054802 413355.09375 92.552277 109172.65625 99.116623 75622.273438 101.589912 70425.179688 102.055359 1937374.0 116.929199 77120.226562 120.080994 3215333.25 121.064667 89404.179688 127.147797 82007.0 130.064362 83798.960938 131.049057 160214.453125 132.080276 136771.515625 144.599915 67639.171875 163.075226 235825.6875 175.085968 190432.953125 178.08551 108790.234375 180.085693 153958.40625 180.101746 4432665.5 180.114227 52733.140625 189.101624 208356.625 192.101517 221363.5625 200.06987 204374.1875 218.079575 75754.960938 249.123123 207696.03125 298.34668 193264.234375 308.33075 207876.078125 324.362 1754368.5 326.341125 128073.726562 330.377655 64838.300781 336.326447 133023.59375 350.341125 383822.9375 363.336548 95107.546875 368.35199 29014318.0 369.35437 190667.53125 427.406189 275578.59375 442.484192 75170.15625 455.331116 68080.523438 455.399048 5003834.5 515.420593 5242626.0 529.432495 103123.96875 557.430664 295048.65625 575.253296 95259.15625 575.441345 16782868.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355367 PEPMASS=597.423 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35-30(28-32(37)38)33(39)36-31(34(40)41-2)27-29-24-21-20-22-25-29/h20-22,24-25,30-31,35H,3-19,23,26-28H2,1-2H3,(H,36,39)(H,37,38) INCHIAUX=WNBGYQBCHLNPBB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355367 SCANS=12340 54.546711 2691.667236 57.118141 2920.009033 60.151081 2487.438477 66.380249 9410.364258 89.782967 3031.185303 92.548851 5505.175293 92.554787 6508.398926 109.357628 2970.529053 161.994553 2847.596436 199.347305 2818.443604 201.050354 2993.4375 202.083755 50887.269531 229.875336 2795.452637 256.095123 10814.148438 274.251678 3201.40625 300.082489 15191.936523 304.755554 3101.453369 314.576172 3303.163574 459.305847 3398.945557 537.402954 4946.882324 579.40918 3689.529297 597.422913 147423.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016355368 PEPMASS=597.424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C34H58N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-35-30(28-32(37)38)33(39)36-31(34(40)41-2)27-29-24-21-20-22-25-29/h20-22,24-25,30-31,35H,3-19,23,26-28H2,1-2H3,(H,36,39)(H,37,38) INCHIAUX=WNBGYQBCHLNPBB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355368 SCANS=12341 51.69157 2503.120605 53.713718 2544.663574 62.441872 2837.983398 64.323334 2690.587891 66.380363 10545.910156 71.432312 2642.804443 82.351311 3547.251953 92.550697 5971.417969 145.214828 3075.213867 202.083725 100916.625 207.31073 2728.906494 231.470291 3006.049561 235.195465 2715.9646 246.037811 2846.352295 246.569519 2711.447266 256.094086 20218.462891 300.083923 24380.871094 464.354919 3288.727783 537.403748 11635.045898 579.41217 6208.435547 597.423096 199813.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016355369 PEPMASS=507.427 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C29H54N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-22-20-28(34)33-27(29(35)36)23-26-24-31-25-32-26/h24-25,27,30H,2-23H2,1H3,(H,31,32)(H,33,34)(H,35,36) INCHIAUX=NQDKHLHYKPOHLD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355369 SCANS=12342 52.11594 2223.881836 55.052929 2667.253174 56.380562 20651.078125 60.79987 2880.916016 91.225441 2955.643066 92.551079 8442.261719 95.060966 9272.932617 108.199593 2817.257812 109.776009 2530.085205 110.071587 379824.21875 110.0774 7379.907715 120.051376 2865.368164 132.10231 3506.615723 135.082153 2796.077881 138.066177 4777.286621 145.133652 4333.146973 152.081772 262673.25 152.397507 4029.688721 156.076691 310284.0 164.081787 40538.03125 180.076645 85072.921875 192.077728 7660.057129 198.073181 3946.185303 198.087204 293246.4375 210.087097 112751.648438 212.103485 5393.853516 255.156403 3039.989014 310.345795 45194.628906 370.319733 6533.220215 370.367523 184421.296875 478.634583 3970.517578 507.426544 400095.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355370 PEPMASS=507.427 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C29H54N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-30-22-20-28(34)33-27(29(35)36)23-26-24-31-25-32-26/h24-25,27,30H,2-23H2,1H3,(H,31,32)(H,33,34)(H,35,36) INCHIAUX=NQDKHLHYKPOHLD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355370 SCANS=12343 56.380501 11615.830078 58.455589 3839.567627 70.199371 3609.558105 71.12899 3921.199219 76.568489 4394.610352 92.550827 13448.375 107.255852 4989.605469 110.063988 7324.152344 110.07164 201873.984375 110.077477 3313.563232 110.682854 3697.589355 133.348129 3864.613037 134.67392 4368.271973 145.133316 7122.462891 151.075012 4856.930664 152.081848 146716.640625 152.091492 3050.191406 156.076675 157775.109375 158.1548 6065.211914 164.081955 19250.824219 170.765701 4074.759277 172.054962 4116.935059 180.076584 43376.367188 198.08728 164398.40625 210.087341 66150.132812 221.114029 4223.567383 228.071442 4477.774414 288.738647 4385.451172 310.344788 28990.849609 370.368011 99686.679688 476.980133 5121.367676 507.426544 238046.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016355371 PEPMASS=456.415 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C26H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(25(30)31)21-20-23-29-26(27)32/h24,28H,2-23H2,1H3,(H,30,31)(H3,27,29,32)/t24-/m0/s1 INCHIAUX=PEPXDKCTSUCYCI-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355371 SCANS=12344 50.712688 14236.449219 51.283741 2414.924561 55.87698 2220.233887 57.070671 4813.654297 57.670609 2006.19812 60.014729 2218.838867 64.43409 2647.982178 66.271843 2438.181885 66.487602 2390.983398 66.568497 2706.000488 70.062302 5797.73584 70.065903 83931.382812 71.086113 6396.969238 72.157806 3159.804932 85.101784 6727.354004 86.059708 2672.850098 88.496399 3008.951416 90.325729 2660.544434 91.706902 2309.779785 92.552422 16574.126953 98.060417 3861.488525 98.953873 2565.989014 113.071274 64728.558594 114.055344 13098.802734 115.087219 4380.201172 116.070969 14038.203125 118.41655 2763.873047 120.081383 2866.15625 126.127457 3016.801025 127.086563 4567.218262 151.075211 11834.179688 159.076202 28506.695312 168.101273 5309.788086 298.346283 76749.171875 350.377441 75277.804688 390.943115 2802.316162 393.383484 246241.046875 395.399628 65601.601562 396.329926 4142.911621 396.382935 118231.679688 413.410492 31587.966797 439.389099 553741.25 446.806122 2932.943848 451.631775 3544.606445 456.415466 310984.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016355372 PEPMASS=456.416 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C26H53N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-24(25(30)31)21-20-23-29-26(27)32/h24,28H,2-23H2,1H3,(H,30,31)(H3,27,29,32)/t24-/m0/s1 INCHIAUX=PEPXDKCTSUCYCI-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355372 SCANS=12345 50.712372 57690.839844 57.070259 18930.433594 59.001629 5053.14209 64.053139 5762.806641 70.06591 237675.875 70.06942 13917.56543 71.085739 23612.806641 84.081017 7687.556152 85.101128 23598.318359 92.554253 21883.398438 98.06012 16140.235352 109.84449 7502.624512 113.071198 241913.859375 113.078789 5011.253418 114.055222 33342.316406 115.086349 19156.662109 116.064293 5903.718262 116.070793 56892.4375 120.08065 10066.511719 121.064407 21352.023438 126.127159 23220.640625 127.086617 30659.966797 127.130653 17768.447266 159.064087 5390.626953 159.076111 81273.789062 162.090652 28752.433594 199.085342 7012.521484 259.107727 23737.148438 272.382996 6244.974121 277.117676 25794.675781 298.346466 266496.40625 319.12973 13559.766602 336.36438 7362.935059 350.377808 275758.03125 377.38913 8083.599609 393.383484 827974.1875 393.437531 12814.09082 395.399078 219352.296875 396.187439 6728.411133 396.383209 451035.6875 396.437256 7245.020996 410.399261 18720.966797 413.409454 91923.054688 439.389099 2020525.875 456.415192 1152850.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355373 PEPMASS=464.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C29H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(2)25-29(33)26-21-22-27(31)28(32)24-26/h21-22,24,29,31-33H,3-20,23,25H2,1-2H3 INCHIAUX=UECVJVPKIYUVIU-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355373 SCANS=12346 51.59959 43298.75 57.07188 16665.064453 59.849571 15985.945312 72.213081 18925.800781 73.735626 17294.068359 92.551308 36564.972656 106.844368 18838.726562 111.596092 30850.099609 135.042084 26381.876953 137.056961 280514.21875 149.392838 23521.0625 151.072891 27927.951172 165.076035 34270.359375 166.08342 496011.15625 176.927643 18040.845703 180.10173 343539.8125 309.341125 20087.820312 353.14917 19488.179688 372.925934 21087.742188 418.393066 52444.976562 446.270325 58220.398438 446.398834 7684990.0 464.408752 1536013.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355374 PEPMASS=464.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C29H53NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(2)25-29(33)26-21-22-27(31)28(32)24-26/h21-22,24,29,31-33H,3-20,23,25H2,1-2H3 INCHIAUX=UECVJVPKIYUVIU-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355374 SCANS=12347 51.60004 87845.117188 57.069908 15089.700195 62.91853 7218.348145 71.085403 13618.375 85.100327 10040.092773 90.532967 7456.790527 92.549492 33105.429688 107.048477 13678.220703 111.596474 12292.572266 119.048424 8127.09082 135.042618 30644.085938 137.059616 347717.84375 137.069504 12578.088867 148.074478 8162.548828 151.062134 10943.197266 151.074158 25584.517578 164.069656 13919.478516 165.076859 23329.294922 166.086151 592189.8125 166.099228 16082.897461 180.10173 425140.21875 181.072037 20313.966797 182.074966 11056.55957 310.344696 23317.199219 312.362915 14741.05957 322.345825 15830.517578 446.233185 17157.865234 446.27005 65694.0 446.295166 42190.707031 446.398773 8620018.0 446.501068 51246.84375 446.5271 60883.300781 446.563416 23063.404297 447.400909 29650.513672 464.408997 1626087.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355375 PEPMASS=443.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Icosanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C26H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-25(26(30)31)21-20-24(29)23-27/h24-25,28-29H,2-23,27H2,1H3,(H,30,31)/t24?,25-/m0/s1 INCHIAUX=RTSQBLYZXOVJFJ-BBMPLOMVSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355375 SCANS=12348 50.421341 2759.909424 55.055038 6396.19043 56.050419 13816.746094 57.070721 5923.852051 64.005417 2723.890381 67.472023 2285.351318 82.065773 65151.949219 84.08136 25150.800781 88.039871 6639.490234 92.55191 13322.743164 100.076134 94070.710938 110.85305 2946.317627 128.070648 247003.53125 128.080429 6796.716309 128.107086 11954.733398 133.592407 2756.004395 142.086792 7208.070801 145.133514 55774.835938 145.14476 4224.967773 146.081039 50465.992188 163.826569 2815.795654 181.565475 3613.820801 298.346191 63460.105469 298.376953 5550.075684 307.666351 2803.400635 334.777405 3026.179932 336.362762 22604.697266 350.37793 6375.283203 354.336853 5324.308105 355.1651 3876.477295 362.37854 10931.980469 364.393829 18861.181641 379.403687 22023.449219 380.388702 54465.144531 397.382385 3875.58374 398.396515 4905.23291 407.399841 5154.012695 408.328278 6251.535645 408.383118 153612.765625 425.409729 83408.007812 426.393738 49456.316406 443.324432 10730.22168 443.340332 7075.657715 443.420319 773069.125 443.546783 4493.566406 452.286407 3011.361572 END IONS BEGIN IONS TITLE=CCMSLIB00016355376 PEPMASS=443.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Icosanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C26H54N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-23-24(29)20-21-25(27)26(30)31/h24-25,28-29H,2-23,27H2,1H3,(H,30,31)/t24?,25-/m0/s1 INCHIAUX=FFBPJLJSDJCLCV-BBMPLOMVSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355376 SCANS=12349 50.421341 2759.909424 55.055038 6396.19043 56.050419 13816.746094 57.070721 5923.852051 64.005417 2723.890381 67.472023 2285.351318 82.065773 65151.949219 84.08136 25150.800781 88.039871 6639.490234 92.55191 13322.743164 100.076134 94070.710938 110.85305 2946.317627 128.070648 247003.53125 128.080429 6796.716309 128.107086 11954.733398 133.592407 2756.004395 142.086792 7208.070801 145.133514 55774.835938 145.14476 4224.967773 146.081039 50465.992188 163.826569 2815.795654 181.565475 3613.820801 298.346191 63460.105469 298.376953 5550.075684 307.666351 2803.400635 334.777405 3026.179932 336.362762 22604.697266 350.37793 6375.283203 354.336853 5324.308105 355.1651 3876.477295 362.37854 10931.980469 364.393829 18861.181641 379.403687 22023.449219 380.388702 54465.144531 397.382385 3875.58374 398.396515 4905.23291 407.399841 5154.012695 408.328278 6251.535645 408.383118 153612.765625 425.409729 83408.007812 426.393738 49456.316406 443.324432 10730.22168 443.340332 7075.657715 443.420319 773069.125 443.546783 4493.566406 452.286407 3011.361572 END IONS BEGIN IONS TITLE=CCMSLIB00016355377 PEPMASS=425.446 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Icosanal (known isomers: 0; isobaric peaks in run: 8) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCCNC(C)=O INCHI=InChI=1S/C27H56N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-28-25-22-20-23-26-29-27(2)30/h28H,3-26H2,1-2H3,(H,29,30) INCHIAUX=XUVJZGXHYMBXOK-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355377 SCANS=12350 56.46011 36319.734375 56.525719 33070.640625 69.070587 77786.429688 72.04512 230476.390625 79.400513 31056.109375 85.684013 31902.714844 86.097054 865326.0625 92.548553 68344.109375 92.554932 119935.117188 96.408707 34956.023438 106.359818 114712.171875 117.146004 32881.621094 128.10704 1212886.5 145.133316 115460.265625 154.028061 35185.882812 200.666733 35429.308594 209.465057 41544.054688 232.735184 33382.566406 238.060211 38527.878906 249.613495 38893.363281 278.520844 33147.152344 298.346649 91404.789062 366.408966 2192075.5 425.327972 110548.0625 425.446075 17691764.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355378 PEPMASS=428.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C25H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24(25(28)29)22-30-23(2)27/h24,26H,3-22H2,1-2H3,(H,28,29)/t24-/m0/s1 INCHIAUX=CNWJMENRUDJXQK-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355378 SCANS=12351 56.050339 88121.054688 57.070671 134912.796875 63.585491 31300.890625 63.6021 38471.371094 70.06591 212285.90625 71.086113 141984.375 76.854607 33654.667969 83.738823 32238.621094 84.044968 66599.367188 85.101784 99536.007812 87.797821 34406.386719 88.039871 468664.1875 92.551193 260049.046875 102.055473 162375.90625 106.050346 146159.296875 116.070633 44290.984375 131.033875 503013.46875 148.060028 55412.386719 153.742447 37849.449219 169.181503 38095.871094 205.821701 39781.550781 298.348145 64024.878906 322.346436 979946.3125 340.357269 1036157.5625 340.38855 35499.144531 350.340515 61024.742188 368.35199 5212449.5 382.367523 566500.0625 386.316681 73475.789062 386.362732 980828.1875 411.35498 69380.492188 428.372955 4735538.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355379 PEPMASS=428.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C25H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-24(25(28)29)22-30-23(2)27/h24,26H,3-22H2,1-2H3,(H,28,29)/t24-/m0/s1 INCHIAUX=CNWJMENRUDJXQK-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355379 SCANS=12352 55.05526 5377.926758 55.167519 4770.132324 56.050331 38707.832031 57.07077 52978.460938 60.0452 16520.8125 70.065903 104453.226562 71.086342 60574.113281 74.060829 13894.006836 83.08622 6572.478516 84.045013 23274.425781 85.101753 54846.972656 88.035713 4961.578613 88.039902 217263.28125 90.138931 5766.583008 92.553329 8430.706055 97.101578 8270.450195 98.096718 8059.684082 99.117287 6666.036621 102.055313 50206.304688 106.050148 54721.273438 108.501183 5654.635254 120.993301 5963.913574 130.05014 10581.517578 131.033981 214371.375 148.061035 14407.598633 247.893417 6814.092773 258.080444 6546.685547 290.52066 6704.335938 296.331299 17508.277344 298.346802 23427.429688 308.33194 23960.251953 322.308014 12451.143555 322.346375 401709.5 322.38562 7801.530273 338.962128 7869.088867 340.313812 13687.043945 340.356934 434578.84375 350.340363 20265.53125 368.351898 2339970.5 382.367249 237429.28125 384.388062 8878.698242 386.362366 446227.34375 386.413635 14202.844727 410.362335 18619.230469 428.372803 2331908.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355380 PEPMASS=418.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C28H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-26-28(30)27-23-20-19-21-24-27/h19-21,23-24,28-30H,2-18,22,25-26H2,1H3 INCHIAUX=RPSFJQJUCRXCRC-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:585 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355380 SCANS=12353 57.07032 12957.554688 58.66954 2207.817139 71.085831 11667.313477 72.6063 3079.374512 81.414711 2548.215576 85.101517 7162.570312 92.548103 6674.242188 92.554428 11979.801758 93.070053 5169.054199 100.096352 6383.638184 103.054092 8817.583008 105.063477 3791.992432 105.070213 73822.007812 117.069633 7738.049316 120.080978 346447.875 120.08902 5893.445801 120.093697 4912.679688 121.064903 5233.638672 129.69632 2692.497803 132.415359 2607.834961 134.086136 5989.685547 134.096481 203782.28125 134.106949 4872.73584 135.702118 3158.859375 135.860764 2859.904297 136.231644 3199.372803 315.255676 3276.021484 400.255402 4048.011475 400.28418 15800.849609 400.393555 2440740.75 400.477905 11176.706055 400.50296 14703.207031 401.396057 8472.949219 418.404022 530972.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016355381 PEPMASS=418.404 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCC(O)c1ccccc1 INCHI=InChI=1S/C28H51NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-26-28(30)27-23-20-19-21-24-27/h19-21,23-24,28-30H,2-18,22,25-26H2,1H3 INCHIAUX=RPSFJQJUCRXCRC-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355381 SCANS=12354 50.6054 12181.385742 50.935421 10964.214844 57.070591 24495.357422 71.086304 35435.589844 85.101646 23838.15625 86.910957 13685.193359 91.054916 40279.417969 92.057953 27275.117188 92.550957 43629.742188 100.097061 30140.810547 103.054482 23129.005859 105.070213 158791.140625 117.069908 20476.677734 119.085564 21280.035156 120.08094 872687.375 120.088158 22225.8125 126.127892 32594.34375 134.096405 489576.96875 162.353149 15232.586914 166.15889 16020.628906 217.975418 14336.908203 253.33786 15740.092773 271.284943 16075.527344 396.869476 16521.398438 400.28537 36178.183594 400.393372 6254229.5 400.477631 36630.726562 400.499481 32197.791016 418.401367 1152156.25 422.429535 16671.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016355382 PEPMASS=480.345 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C24H50NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(2)31-32(28,29)30/h22-23,25H,3-21H2,1-2H3,(H,26,27)(H2,28,29,30)/t22-,23+/m1/s1 INCHIAUX=YDECWJRKTPWPFL-PKTZIBPZSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355382 SCANS=12355 56.05022 6714.524902 57.07058 9139.498047 58.065819 3398.022461 65.657303 2170.157959 65.979233 2200.116699 66.270889 2382.331787 70.065857 3825.458252 71.086189 12220.1875 82.28083 2416.076904 84.08136 3619.621094 85.101608 11148.217773 88.076202 5945.727051 92.550797 16927.199219 98.060707 3316.625244 102.055397 29269.416016 115.030502 3030.053223 116.070938 27152.123047 135.535675 3362.708252 168.739777 2659.260498 179.159988 2592.051025 206.491806 2980.536377 336.361969 106017.570312 336.402588 4726.962402 338.37793 3883.205322 345.909729 3946.66333 354.36972 3461.26001 364.356598 49887.050781 382.367462 816288.375 393.322113 2631.156982 459.834595 3239.188965 480.343445 31177.498047 END IONS BEGIN IONS TITLE=CCMSLIB00016355383 PEPMASS=502.327 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Icosanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C24H50NO6P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(24(26)27)22(2)31-32(28,29)30/h22-23,25H,3-21H2,1-2H3,(H,26,27)(H2,28,29,30)/t22-,23+/m1/s1 INCHIAUX=YDECWJRKTPWPFL-PKTZIBPZSA-N PUBMED=Icosanal_Amine_Batch3_P7_C5.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355383 SCANS=12356 67.66452 2226.574219 71.982689 4154.022949 85.01886 5056.717773 86.015373 9880.364258 92.551804 4721.210938 100.317673 2612.960938 120.966209 3761.820312 143.101959 3023.993164 150.010895 2495.48291 192.024719 7804.339844 335.948425 2850.175781 371.434692 2777.248047 378.368256 17951.337891 404.349213 49656.105469 494.523468 3681.201172 502.323761 8721.65332 END IONS BEGIN IONS TITLE=CCMSLIB00016355384 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCCCCC(=O)O INCHI=InChI=1S/C10H19NO4/c1-8(7-10(14)15)11-6-4-2-3-5-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=VWTSUXAKBMIUMH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:1134 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355384 SCANS=12357 54.533901 6609.039551 55.018711 6150.598145 56.050179 26945.841797 57.118279 4425.988281 60.045071 12226.631836 70.066116 14326.238281 71.049759 6531.437012 71.086143 25348.664062 74.656174 4841.650391 75.904068 4414.880371 86.096977 12208.27832 87.044434 7647.372559 88.035072 2849.873291 88.039787 199300.265625 91.625717 4159.983398 92.549797 6975.437012 92.555077 7124.618652 98.060402 651549.75 98.096703 49534.152344 99.044388 7844.53125 99.099983 7385.355469 102.055359 27885.582031 103.054657 14127.799805 106.050201 142176.640625 106.065277 15434.882812 113.059883 15439.880859 116.070679 5204.325684 120.080879 1091631.25 121.08416 21774.449219 125.477386 4870.907227 126.054573 6931.499023 127.039719 8481.873047 128.106125 5634.364258 130.04985 44056.609375 130.086197 1295263.375 130.123138 5937.328613 131.034164 31256.257812 138.091141 163991.453125 138.101624 10626.994141 140.10672 49254.574219 144.065369 822401.3125 144.102264 7697.981445 148.060257 118362.523438 149.107132 112258.132812 157.133133 9265.209961 158.080765 11250.157227 158.117523 146206.125 158.137421 19335.410156 159.064987 183882.9375 159.157181 5542.933105 172.102234 17116.980469 172.132919 2373696.75 176.075607 9431.314453 176.091507 322012.375 176.107483 7319.65332 176.126633 6538.647949 177.101822 13382.740234 186.112534 49438.621094 200.128342 6677.506348 200.184082 11621.501953 210.377579 5891.483887 218.082047 8139.097656 218.094727 20834.591797 218.138367 2978305.25 218.173447 23316.449219 218.193832 154735.34375 218.21022 8925.463867 END IONS BEGIN IONS TITLE=CCMSLIB00016355385 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCCCCC(=O)O INCHI=InChI=1S/C10H19NO4/c1-8(7-10(14)15)11-6-4-2-3-5-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=VWTSUXAKBMIUMH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:1218 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355385 SCANS=12358 51.698349 3288.193115 54.533791 5212.806641 55.018921 6986.196289 56.048 6543.827148 56.050091 21570.597656 59.591949 3524.686279 60.045109 9650.617188 60.924858 4059.481201 62.546478 3429.750244 70.029251 4569.875977 70.065842 11405.107422 71.086159 29729.03125 80.682472 4457.230957 84.045067 6021.948242 86.096977 6126.424316 88.039833 248341.1875 88.044281 3870.015869 92.5495 5370.892578 92.737534 4556.085938 98.06041 500206.03125 98.096748 42204.265625 99.04438 11668.21875 99.100517 4785.456543 102.05526 46321.148438 103.05468 6642.057617 106.050163 184414.484375 106.065208 6344.633301 113.060051 7743.937012 113.078873 4968.710938 116.071289 5847.936523 120.066597 8032.189453 120.080887 408186.09375 121.084473 7913.289062 130.049774 81264.132812 130.086212 1025299.6875 130.123093 4988.72168 131.03363 39231.15625 131.069977 4882.34082 138.091263 61572.433594 140.106995 48534.578125 144.065384 677463.6875 148.051056 3147.960205 148.060211 174030.46875 149.107269 28213.873047 154.232285 4267.013184 157.134064 6910.599121 158.080978 12158.648438 158.117416 221280.484375 158.137466 18255.414062 159.040176 4179.083984 159.065018 115624.359375 172.102188 13769.220703 172.132919 1868955.75 176.07579 9499.119141 176.091553 269318.15625 176.107605 7938.922852 176.127792 13932.986328 177.101562 4906.0 186.112381 39535.050781 188.143173 5906.431152 200.182693 16385.605469 201.123138 10566.882812 218.094757 17090.347656 218.138367 2499082.0 218.173416 24889.271484 218.193604 121272.398438 219.698532 4202.724121 END IONS BEGIN IONS TITLE=CCMSLIB00016355386 PEPMASS=218.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCCCCC(=O)O INCHI=InChI=1S/C10H19NO4/c1-8(7-10(14)15)11-6-4-2-3-5-9(12)13/h8,11H,2-7H2,1H3,(H,12,13)(H,14,15) INCHIAUX=VWTSUXAKBMIUMH-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355386 SCANS=12359 55.01836 1790.989136 56.050129 2959.037109 69.070023 5547.673828 71.085663 2074.623535 88.03981 16494.337891 92.553162 7895.354492 96.080917 3172.453613 98.060402 94347.640625 98.09687 3293.180908 102.054443 2368.324219 102.090912 3829.448975 106.050011 13076.089844 112.1119 7003.591797 114.084328 2561.17749 114.091522 42240.8125 115.075027 6303.532227 116.070732 86059.804688 120.080513 2942.900635 130.049194 3742.862793 131.033295 4427.82666 132.101791 34473.167969 140.000244 2175.48877 140.106735 37873.71875 148.060486 12195.15625 158.081039 179023.984375 158.094955 1448.697754 158.097672 2944.140137 158.117264 338074.6875 159.065018 5949.618652 175.095581 2119.914062 176.070435 3014.619629 176.074036 3032.494385 176.091415 39810.007812 182.153656 4118.14209 188.142471 2431.889893 200.127884 3854.761963 200.164368 34817.832031 218.081451 4747.746094 218.117783 10199.395508 218.138947 400480.8125 218.174408 565421.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355387 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NC(C)Cc1ccccc1 INCHI=InChI=1S/C13H19NO2/c1-10(14-11(2)9-13(15)16)8-12-6-4-3-5-7-12/h3-7,10-11,14H,8-9H2,1-2H3,(H,15,16) INCHIAUX=UYWOKJQJZDUYBZ-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355387 SCANS=12360 50.72213 3478.139404 51.023991 5350.77832 55.536469 3366.684082 55.545559 3922.42041 58.065891 4236.318359 60.410069 3169.209961 64.846718 3507.756348 69.070541 9343.675781 73.096397 3675.604736 77.039452 6163.247559 81.501694 4214.421387 83.086021 8918.568359 86.097038 12317.845703 91.049797 5858.485352 91.054703 262102.34375 92.550827 8777.652344 93.070297 20536.390625 93.147743 4555.939941 100.112556 19195.050781 103.054482 56170.957031 104.06295 6768.830078 104.107269 40439.855469 105.07016 579700.375 108.081039 57271.460938 115.074966 3893.664551 117.069572 6115.491211 118.122803 213528.09375 118.131332 7962.007324 119.085648 235424.609375 119.094322 8567.570312 120.062881 30881.476562 120.066559 22030.595703 120.080887 4029609.25 120.094887 20127.632812 120.098869 23741.130859 120.719254 4544.544434 121.064941 11013.057617 122.060043 223044.71875 122.096603 7339.54541 123.067673 6381.222656 136.11171 18924.324219 145.101013 17518.263672 148.111893 28919.96875 151.075195 7435.185059 161.135147 7132.982422 162.091034 16956.337891 162.099197 45368.511719 162.127502 6594975.0 162.14946 32304.658203 162.155792 37825.652344 162.170975 6368.786621 162.180206 7742.549316 163.074799 13957.796875 163.129288 6798.048828 164.106949 64939.605469 180.1017 35475.007812 184.180084 5247.757812 195.027618 4923.418457 202.158234 9660.825195 204.138626 8384.235352 204.173325 39585.914062 222.14917 969068.1875 222.184647 1296724.625 230.975372 4898.050781 END IONS BEGIN IONS TITLE=CCMSLIB00016355388 PEPMASS=381.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Acetoacetate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)CC(=O)O INCHI=InChI=1S/C18H24N2O7/c1-11(8-15(21)22)19-13(10-16(23)24)17(25)20-14(18(26)27-2)9-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,20,25)(H,21,22)(H,23,24) INCHIAUX=DQAJYXTVWOUUNX-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355388 SCANS=12361 65.222298 6013.13623 69.034126 13996.444336 70.029663 8707.780273 70.062569 7835.115723 70.065659 44035.792969 73.507843 7548.504395 86.06031 12130.152344 87.044647 28202.904297 88.039703 28514.171875 91.054413 35601.210938 92.551666 9001.032227 96.044724 44471.8125 103.054901 12196.736328 104.071007 24554.416016 106.065483 50846.957031 109.761871 7345.460938 112.075996 65615.28125 114.055168 1314152.75 120.080902 676821.6875 121.064987 48601.933594 124.0392 8419.250977 125.644157 8915.106445 127.049667 12611.25 128.07077 10174.882812 130.06543 13957.641602 130.086227 200295.46875 131.048889 34721.820312 138.055145 18325.634766 144.06546 20457.626953 145.087189 7487.697754 146.096283 127113.429688 146.117096 10980.71875 148.075546 17498.736328 148.111938 15120.834961 149.115463 11387.048828 151.075165 20897.261719 156.065308 1299953.5 158.05983 10279.283203 160.042404 44601.503906 163.075012 79488.359375 172.07608 10574.074219 173.070908 12453.051758 174.044006 27908.40625 174.063797 44823.234375 174.075897 3369525.5 175.086472 32358.402344 178.086273 63092.113281 180.089813 19013.929688 180.101654 974530.875 182.060165 12666.275391 187.053116 9642.193359 190.086243 26932.958984 200.041489 10565.732422 200.070358 383623.8125 200.089386 12473.760742 201.066132 17508.078125 201.101913 175780.8125 201.119385 13580.351562 206.080536 29090.835938 206.117294 341262.8125 206.136841 15161.209961 218.081207 45711.015625 223.107193 18838.708984 225.101501 7391.132324 228.063782 41081.015625 229.097672 17339.517578 231.056534 8592.727539 233.09227 16524.935547 233.127869 59142.9375 235.107834 25257.863281 243.112457 299507.71875 243.13768 16686.65625 246.076904 11415.193359 249.090103 15263.724609 257.128845 12978.442383 260.091156 374900.8125 261.122986 1432878.875 271.107178 93766.882812 275.139038 17474.707031 278.102478 22145.089844 285.122559 19278.888672 289.118225 55473.839844 303.133423 446236.84375 303.168335 13755.571289 319.110413 16084.706055 321.143921 2565980.0 331.128479 10167.166992 333.090332 37129.355469 349.139893 13851.875977 363.153687 41406.304688 365.115204 24992.966797 381.164642 1259534.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355389 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Acetoacetate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)CC(=O)O INCHI=InChI=1S/C11H22N2O3/c1-9(8-11(15)16)12-6-4-3-5-7-13-10(2)14/h9,12H,3-8H2,1-2H3,(H,13,14)(H,15,16) INCHIAUX=SZKQQALTHNCTKX-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355389 SCANS=12362 54.62915 22132.763672 56.050598 59569.136719 57.791538 195410.5625 60.045212 213720.3125 60.081612 147198.015625 67.05513 57954.664062 68.456367 23413.853516 68.762047 25493.263672 69.070679 65146.441406 72.045227 79751.710938 72.081993 80758.679688 74.024597 56682.621094 76.144112 28162.197266 78.55542 25285.130859 84.070938 107616.304688 84.081337 13639851.0 84.091911 105380.382812 85.065323 481716.65625 86.060722 36226.648438 86.096947 775432.375 86.105141 30787.050781 89.694519 28539.486328 92.55294 158354.015625 99.768806 30492.691406 101.107658 191249.953125 102.091568 197592.859375 110.096687 49648.359375 111.091957 51428.246094 112.076012 215145.75 112.112228 305218.1875 113.059799 87714.648438 126.091377 3391572.25 126.127739 6670955.5 128.070663 71477.421875 128.107056 531366.625 128.143143 349248.21875 129.102203 6643097.5 130.066269 45112.945312 130.086197 9744296.0 132.101776 75207.664062 135.382614 29887.144531 136.11232 40154.9375 143.154114 785136.0 144.102051 103056.257812 144.126129 35629.097656 144.129517 32865.726562 144.138168 2113578.25 145.133469 138802.640625 147.112625 1185622.875 147.124527 39819.207031 153.102112 543678.375 153.138474 85708.742188 154.085999 408025.03125 154.122147 209172.171875 171.112793 418226.25 171.124557 80112.101562 171.148941 7581305.5 172.081375 58938.03125 172.096542 2114549.75 172.132416 75005.0625 185.164658 106006.125 187.181244 238717.828125 189.123474 2041019.125 189.1595 10197475.0 195.13118 40937.242188 195.149094 963547.3125 213.159439 698482.3125 229.482361 51822.160156 231.066086 44924.515625 231.108124 199672.6875 231.122375 618086.6875 231.131851 577090.0625 231.170029 87665856.0 231.207657 287653.6875 231.218307 647129.375 231.232086 210432.375 231.24498 114698.960938 231.260391 92132.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016355390 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(3-8(12)13)10-7(9(14)15)4-16-6(2)11/h5,7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5?,7-/m0/s1 INCHIAUX=KNUCIWBVAUTZDV-MSZQBOFLSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:2930 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355390 SCANS=12363 50.383659 1431.011108 50.624561 1491.998779 60.465279 1599.963745 68.935387 1700.496094 82.065491 5128.040039 84.506279 1850.065063 86.970078 1608.031372 88.039772 3372.725098 92.54966 3064.951416 94.274712 1721.231323 98.060181 5001.325684 98.263573 1763.872192 100.075928 7103.317871 105.070061 2112.018311 114.055153 4674.456055 124.075302 5332.65918 128.070541 72671.601562 128.080246 2385.699951 131.033981 9502.677734 131.572556 1913.419067 136.094086 2391.248535 139.074493 2369.30957 142.086227 11628.888672 146.081039 44787.722656 156.065292 3955.806641 170.080704 16476.636719 171.07634 7497.466309 174.075851 86943.875 174.088776 1495.540894 178.122131 6692.575684 188.091583 95557.625 188.105759 2074.034912 192.086823 14424.870117 217.081726 4958.540527 234.074219 2677.874268 234.097107 32214.652344 234.148285 3898.585449 234.184937 3513.537842 234.221054 14494.303711 236.065536 1732.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016355391 PEPMASS=234.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CC(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO6/c1-5(3-8(12)13)10-7(9(14)15)4-16-6(2)11/h5,7,10H,3-4H2,1-2H3,(H,12,13)(H,14,15)/t5?,7-/m0/s1 INCHIAUX=KNUCIWBVAUTZDV-MSZQBOFLSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:3014 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355391 SCANS=12364 63.028358 1670.211304 82.06546 3763.373535 82.466057 1897.660156 91.50428 1796.373779 92.553513 2374.060303 98.060272 2031.865356 101.597809 1521.313477 105.070084 3382.990479 113.070892 2537.37207 114.055313 2258.056396 128.070541 40582.558594 131.033707 3930.357178 142.08606 5419.459473 146.080994 26585.667969 164.390808 1724.694214 170.080902 8139.468262 171.075882 4601.123047 174.075912 46075.707031 178.121918 6578.493164 188.074387 2790.392822 188.091476 45715.0 192.086197 7650.242188 217.080811 1876.258301 234.074905 2282.083496 234.096573 20102.599609 234.147354 4213.135254 234.185516 4013.591064 234.220871 13072.881836 251.51387 1912.390381 END IONS BEGIN IONS TITLE=CCMSLIB00016355392 PEPMASS=236.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C14H21NO2/c1-11(9-13(16)17)15-14(2,3)10-12-7-5-4-6-8-12/h4-8,11,15H,9-10H2,1-3H3,(H,16,17) INCHIAUX=UUSXJOLYUWTSMC-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355392 SCANS=12365 54.546822 50806.617188 56.243729 23723.4375 57.06842 29378.580078 57.070679 810455.1875 77.039467 51952.296875 84.695641 23795.224609 91.05455 136074.84375 92.550301 72065.9375 93.070053 132031.5 97.803001 26569.851562 98.096718 33362.25 103.054413 356388.65625 105.070107 105006.382812 118.065269 66787.171875 119.049156 74371.523438 120.042213 32621.605469 120.063004 181203.109375 120.080833 31705408.0 120.094681 133117.25 120.098984 240647.8125 121.064636 48488.628906 128.061905 38815.921875 132.711563 23336.271484 138.091339 77872.382812 142.062561 26139.21875 143.08519 50558.140625 146.096024 48410.949219 148.111893 788877.375 151.075119 1377270.125 160.111755 8715183.0 160.139145 60964.152344 178.071243 38143.277344 178.088196 114393.8125 178.122269 8427483.0 178.154205 39102.832031 187.060455 29336.412109 206.148544 26879.265625 218.154373 763421.6875 218.18988 19653664.0 218.223679 79371.40625 218.234146 157195.703125 236.128983 45629.414062 236.136505 23256.136719 236.164886 1758876.125 236.200333 9612593.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355393 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCC(O)c1ccccc1 INCHI=InChI=1S/C12H17NO3/c1-9(7-12(15)16)13-8-11(14)10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=HVKGUVUYGCXBPC-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355393 SCANS=12366 51.369942 10030.753906 60.081581 96891.757812 78.785889 12702.844727 84.60688 13759.214844 91.054741 27148.285156 92.55233 33725.804688 100.69677 12599.898438 108.076332 13276.564453 108.274063 13897.597656 119.049294 322568.09375 121.064903 32661.390625 123.044113 684045.0625 123.053368 19008.621094 135.046234 13283.157227 136.075531 1534097.125 147.025742 15579.121094 147.043869 536541.0625 147.055542 27139.675781 148.111633 19989.488281 151.075012 21452.720703 161.036087 22756.482422 165.054428 2612953.75 178.122345 1921404.875 182.080902 405174.46875 189.090332 21455.023438 207.100967 27903.658203 224.127731 3043722.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355394 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCC(O)c1ccccc1 INCHI=InChI=1S/C12H17NO3/c1-9(7-12(15)16)13-8-11(14)10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=HVKGUVUYGCXBPC-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:1256 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355394 SCANS=12367 51.528801 17217.707031 66.02739 9367.724609 71.049843 25944.964844 77.039452 15250.553711 87.044678 12624.379883 91.054626 101572.898438 92.55114 38786.691406 103.054611 50431.863281 105.070236 110033.734375 117.05793 14713.24707 118.0653 296459.875 119.073036 187876.734375 120.080917 608035.4375 120.08757 7997.863281 121.064903 20992.605469 124.598923 11609.124023 129.069763 139208.171875 131.072647 11309.762695 135.38269 10357.473633 136.075394 17758.261719 146.048599 20392.078125 146.060028 433748.40625 146.071899 77754.148438 146.096313 13282113.0 146.12027 100522.390625 146.133591 17723.574219 151.075012 12733.804688 164.069839 18115.916016 164.106964 209244.421875 179.125824 22124.148438 181.073074 23342.771484 188.106796 1624903.25 206.117355 8964420.0 206.157318 66815.960938 206.168991 23108.501953 206.204681 15729.498047 224.127777 1662652.875 224.212936 13433.317383 242.111725 11059.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016355395 PEPMASS=246.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCC(O)c1ccccc1 INCHI=InChI=1S/C12H17NO3/c1-9(7-12(15)16)13-8-11(14)10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=HVKGUVUYGCXBPC-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:1363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355395 SCANS=12368 51.341068 1578.326294 63.589039 2168.931396 71.982613 2174.238525 82.646851 1818.974976 92.549797 4378.288086 92.554619 2462.641602 145.13269 3201.847656 145.362686 1910.682617 146.137222 3053.294678 166.086029 88417.40625 167.115219 12326.144531 171.148361 2677.643555 184.096741 13165.723633 205.060623 2462.130615 206.078003 3085.623535 207.059952 9822.645508 217.061264 9470.78125 228.098022 2827.132568 246.109634 253748.328125 246.22403 9502.592773 END IONS BEGIN IONS TITLE=CCMSLIB00016355396 PEPMASS=228.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCOP(=O)(O)O INCHI=InChI=1S/C6H14NO6P/c1-5(4-6(8)9)7-2-3-13-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12) INCHIAUX=HBAXUTSOXXZBQK-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:2908 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355396 SCANS=12369 57.070511 44341.816406 64.112953 35760.53125 67.058563 32780.222656 70.029343 205756.609375 75.549171 33960.90625 78.156929 37308.492188 84.076187 50300.8125 84.081329 1432272.25 86.097 52950.402344 88.039833 5549019.5 91.305511 33272.691406 92.550819 79166.554688 112.075928 2342967.5 130.065781 330397.96875 130.070419 314616.15625 130.086227 55727132.0 130.10675 355297.9375 140.141891 36709.875 182.057739 146719.390625 228.039337 99842.84375 228.062668 4473788.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355397 PEPMASS=250.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCOP(=O)(O)O INCHI=InChI=1S/C6H14NO6P/c1-5(4-6(8)9)7-2-3-13-14(10,11)12/h5,7H,2-4H2,1H3,(H,8,9)(H2,10,11,12) INCHIAUX=HBAXUTSOXXZBQK-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:2918 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355397 SCANS=12370 50.625568 1578.287842 51.102089 1388.128418 63.369381 1696.210815 67.92617 1615.879639 72.580704 1823.112305 74.352173 1689.337158 78.861603 1792.557007 81.422173 1805.310791 84.783096 1821.920044 86.322968 1914.502075 92.389198 1962.729736 95.983627 2030.653687 105.069977 1947.825684 120.080009 2612.30127 120.96608 41924.671875 130.085892 7374.983398 134.096313 3689.91333 148.111832 6536.255371 151.075226 2059.760254 152.068039 74374.882812 162.128036 2084.442383 165.054108 3192.37793 187.186935 1921.853638 215.248093 2591.830811 232.205658 2431.192871 250.044556 6258.227539 250.143738 4818.175293 250.180664 3832.091309 250.21579 5652.973145 END IONS BEGIN IONS TITLE=CCMSLIB00016355398 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H16NO8P/c1-4(3-6(10)11)9-7(8(12)13)5(2)17-18(14,15)16/h4-5,7,9H,3H2,1-2H3,(H,10,11)(H,12,13)(H2,14,15,16)/t4?,5-,7+/m1/s1 INCHIAUX=ONGSGULQJKQAQJ-POZMTGOASA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:3554 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355398 SCANS=12371 50.399269 1665.60022 50.66732 1614.176392 82.065651 4350.96875 88.527443 1794.811523 100.075943 2239.059082 102.054909 3591.051514 105.400887 2022.069214 124.075218 2939.153809 128.070572 54674.1875 140.159073 1708.243164 142.08606 7539.523926 146.080902 5122.114746 170.080933 16021.481445 188.091507 158278.46875 200.137604 2472.142822 206.481583 2441.447021 215.101532 2419.312012 237.653366 2471.744629 251.199997 4319.638672 268.133057 3042.078857 269.24823 2851.69165 273.608948 2010.288574 286.067444 5336.199219 286.181793 2179.757568 286.274933 2850.166748 286.31015 2197.286377 END IONS BEGIN IONS TITLE=CCMSLIB00016355399 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C8H16NO8P/c1-4(3-6(10)11)9-7(8(12)13)5(2)17-18(14,15)16/h4-5,7,9H,3H2,1-2H3,(H,10,11)(H,12,13)(H2,14,15,16)/t4?,5-,7+/m1/s1 INCHIAUX=ONGSGULQJKQAQJ-POZMTGOASA-N PUBMED=Acetoacetate_Amine_batch3_P3_F3.mzML:scan:3454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355399 SCANS=12372 50.085461 1561.09436 57.69088 1805.097168 63.55722 1866.811279 65.093567 1675.89209 67.904022 1911.730225 71.905197 1942.132568 77.156349 1998.251953 82.065582 4850.290039 83.32486 1860.027588 86.9179 1841.0979 92.528954 1930.271729 102.05471 2041.990356 109.562317 2146.28418 124.075546 5563.176758 128.070572 69100.460938 142.086334 11766.442383 146.080338 2595.057861 150.53064 2072.873535 151.075851 2455.809082 157.987671 2035.115845 170.080826 30526.201172 188.091492 151637.796875 188.104691 3140.005615 198.012955 2190.417969 233.153961 2588.975098 251.199463 2541.636963 269.245483 4585.160645 286.067383 5373.422363 286.179169 3339.826416 286.271057 3582.622559 END IONS BEGIN IONS TITLE=CCMSLIB00016355400 PEPMASS=148.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)C(=O)O INCHI=InChI=1S/C6H13NO3/c1-4(3-8)7-5(2)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=ZKHLROKNYZZITG-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355400 SCANS=12373 56.050301 1110380.875 58.06601 1542839.125 58.300861 92880.6875 59.04995 350786.03125 63.18623 103001.101562 70.065811 478253.3125 72.081367 228337.359375 73.011276 665757.8125 76.076187 195662.84375 80.686157 120061.265625 84.081337 219034.125 88.070862 165280.09375 88.076286 3766693.75 90.037781 1833624.875 90.055557 1224366.875 90.091743 583472.625 92.549507 225665.890625 92.555077 204159.53125 102.091766 803646.4375 106.14579 127784.609375 106.542091 106373.007812 108.017403 125179.507812 114.091583 2742191.75 114.099274 196786.609375 130.086334 435293.0625 130.122742 175791.125 148.06691 152378.453125 148.078949 6093337.5 148.096756 3302895.75 148.133011 3123832.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355401 PEPMASS=148.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)C(=O)O INCHI=InChI=1S/C6H13NO3/c1-4(3-8)7-5(2)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10) INCHIAUX=ZKHLROKNYZZITG-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1511 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355401 SCANS=12374 56.05048 15159.234375 59.05003 206493.84375 59.0522 5790.390625 59.052971 10219.137695 62.734329 5935.221191 66.180611 6170.258301 69.057869 6208.745605 75.202408 6663.717285 84.081413 641090.875 90.05558 453446.125 92.553093 27253.865234 102.065582 14128.831055 102.073807 26856.839844 102.077652 67428.320312 102.08062 46070.027344 102.091782 8789152.0 102.103058 51706.453125 102.105789 61125.027344 102.10997 19371.199219 102.12178 14845.706055 104.578697 6837.603027 112.075882 19961.439453 127.623222 6104.732422 130.086304 208434.546875 147.18512 7421.206055 148.096725 2475619.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355402 PEPMASS=233.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(5-14)13-9(11)12-4-2-3-7(10)8(15)16/h6-7,14H,2-5,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=ACBCFBYLUIZSKH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355402 SCANS=12375 58.289452 209321.234375 60.056499 3946916.5 61.011101 251499.5 66.157738 257714.578125 68.569221 221528.328125 70.065849 5183281.5 71.049751 264566.3125 72.081467 2782271.75 72.452988 217567.109375 76.0765 266121.0625 86.821213 233973.875 92.548492 502582.0625 92.553886 655878.6875 97.076538 1508694.25 98.06041 399339.5 110.09655 287203.1875 112.080017 328888.1875 112.087303 6223174.5 112.112259 1000520.5 113.07103 892421.1875 114.102791 11704297.0 116.070763 3232912.25 128.10704 22222564.0 128.114914 330174.5 130.097519 13216841.0 130.107513 673922.4375 130.112671 364756.6875 130.12262 14073415.0 130.132614 347753.96875 140.082275 293360.6875 155.117844 306602.59375 156.102005 1597570.875 158.078995 581069.3125 158.092255 13025139.0 158.10582 272956.46875 172.144531 512683.34375 173.128098 2678662.75 174.112335 34888472.0 187.154724 1974283.375 189.170013 641812.6875 199.107422 424748.6875 215.150146 4256987.5 216.134094 3080884.0 230.810974 271985.15625 233.160538 69591720.0 235.516983 274786.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355403 PEPMASS=255.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(5-14)13-9(11)12-4-2-3-7(10)8(15)16/h6-7,14H,2-5,10H2,1H3,(H,15,16)(H3,11,12,13) INCHIAUX=ACBCFBYLUIZSKH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355403 SCANS=12376 53.266861 48123.234375 60.488831 56938.90625 92.547729 76285.992188 92.55307 216613.90625 112.086311 87210.671875 113.6222 60906.039062 120.555321 67025.03125 135.05275 70616.921875 138.052185 298423.875 149.004211 65443.261719 152.079147 164759.296875 155.927307 67909.914062 162.063599 2906113.0 178.083618 642483.6875 180.074188 1785533.5 195.110321 10121953.0 196.094391 2845032.25 207.12088 122178.929688 213.120636 126916.242188 214.005524 106340.820312 220.105072 138099.640625 221.088821 139626.9375 237.131866 16148891.0 238.115753 363833.9375 255.142334 6254443.5 258.527435 68100.8125 271.277222 82906.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016355404 PEPMASS=233.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(5-14)13-7(8(15)16)3-2-4-12-9(10)11/h6-7,13-14H,2-5H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=GPIBYKBNEJRISN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1745 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355404 SCANS=12377 58.289452 209321.234375 60.056499 3946916.5 61.011101 251499.5 66.157738 257714.578125 68.569221 221528.328125 70.065849 5183281.5 71.049751 264566.3125 72.081467 2782271.75 72.452988 217567.109375 76.0765 266121.0625 86.821213 233973.875 92.548492 502582.0625 92.553886 655878.6875 97.076538 1508694.25 98.06041 399339.5 110.09655 287203.1875 112.080017 328888.1875 112.087303 6223174.5 112.112259 1000520.5 113.07103 892421.1875 114.102791 11704297.0 116.070763 3232912.25 128.10704 22222564.0 128.114914 330174.5 130.097519 13216841.0 130.107513 673922.4375 130.112671 364756.6875 130.12262 14073415.0 130.132614 347753.96875 140.082275 293360.6875 155.117844 306602.59375 156.102005 1597570.875 158.078995 581069.3125 158.092255 13025139.0 158.10582 272956.46875 172.144531 512683.34375 173.128098 2678662.75 174.112335 34888472.0 187.154724 1974283.375 189.170013 641812.6875 199.107422 424748.6875 215.150146 4256987.5 216.134094 3080884.0 230.810974 271985.15625 233.160538 69591720.0 235.516983 274786.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355405 PEPMASS=255.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O3/c1-6(5-14)13-7(8(15)16)3-2-4-12-9(10)11/h6-7,13-14H,2-5H2,1H3,(H,15,16)(H4,10,11,12) INCHIAUX=GPIBYKBNEJRISN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355405 SCANS=12378 53.266861 48123.234375 60.488831 56938.90625 92.547729 76285.992188 92.55307 216613.90625 112.086311 87210.671875 113.6222 60906.039062 120.555321 67025.03125 135.05275 70616.921875 138.052185 298423.875 149.004211 65443.261719 152.079147 164759.296875 155.927307 67909.914062 162.063599 2906113.0 178.083618 642483.6875 180.074188 1785533.5 195.110321 10121953.0 196.094391 2845032.25 207.12088 122178.929688 213.120636 126916.242188 214.005524 106340.820312 220.105072 138099.640625 221.088821 139626.9375 237.131866 16148891.0 238.115753 363833.9375 255.142334 6254443.5 258.527435 68100.8125 271.277222 82906.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016355406 PEPMASS=191.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c1-4(3-10)9-5(7(12)13)2-6(8)11/h4-5,9-10H,2-3H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=BSAVZDVLSZQFNA-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355406 SCANS=12379 50.940552 41201.789062 58.066101 68784.625 59.05003 188648.4375 60.04525 176876.828125 66.153572 42941.132812 67.472382 51445.851562 74.024391 1182945.625 84.839569 38228.390625 86.060608 3271310.5 87.055817 157271.390625 88.404457 51947.914062 92.552467 92519.835938 112.405571 42662.757812 114.055206 382453.9375 116.034149 68462.96875 128.070602 84291.796875 132.044952 162474.375 132.065521 19678524.0 133.060791 201344.265625 136.904236 55972.601562 145.088211 60348.808594 145.097046 3036322.25 156.065399 158137.34375 173.091873 113799.117188 174.075897 431046.75 191.102493 5183073.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355407 PEPMASS=213.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CC(N)=O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c1-4(3-10)9-5(7(12)13)2-6(8)11/h4-5,9-10H,2-3H2,1H3,(H2,8,11)(H,12,13) INCHIAUX=BSAVZDVLSZQFNA-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355407 SCANS=12380 72.173119 86632.804688 84.035858 93078.984375 90.71373 76402.539062 92.551697 198826.515625 93.464172 80609.0 98.058006 154501.6875 98.14119 86674.28125 110.021744 135049.09375 110.058006 581952.125 120.989853 253338.21875 124.073479 2566344.5 138.016113 4145737.5 154.047363 10458858.0 168.063171 582232.125 169.094711 338839.0625 178.047516 240806.328125 195.073776 715241.8125 196.05835 428235.65625 211.7845 92713.15625 213.084381 16470759.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355408 PEPMASS=192.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-4(3-9)8-5(7(12)13)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=BAGHGCCRIHAGDP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1758 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355408 SCANS=12381 58.066078 86182.34375 59.049919 79232.4375 70.029549 16094.542969 70.06591 15328.117188 71.069008 16616.181641 74.024353 402230.875 81.259689 10820.260742 84.081192 17697.134766 86.055473 25984.724609 86.0606 381678.78125 88.039864 660585.5625 88.045326 24563.472656 92.551109 41311.601562 102.091789 34003.761719 110.060043 29008.097656 114.055222 296332.15625 116.034447 359920.8125 116.070847 28124.314453 116.106941 15656.217773 117.074158 39328.480469 117.110741 22088.083984 128.019455 19916.158203 128.070587 327619.40625 128.107025 20830.175781 129.110321 70800.40625 132.065491 4273516.5 134.044754 439683.5625 146.081055 2886140.25 156.065094 118897.460938 174.075867 163134.0 174.131683 46842.761719 175.115845 107837.390625 192.024231 32507.242188 192.086487 2682062.0 192.141708 22260.048828 END IONS BEGIN IONS TITLE=CCMSLIB00016355409 PEPMASS=192.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-4(3-9)8-5(7(12)13)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=BAGHGCCRIHAGDP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:3686 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355409 SCANS=12382 55.24604 1402.585938 55.860981 1533.112671 57.333511 1424.601196 58.065842 2972.984131 59.049831 3064.348389 60.106789 1660.242798 60.665039 1555.269897 68.82663 1549.42688 74.024406 9654.209961 75.026939 2931.750244 86.060333 11714.101562 87.953033 1567.795776 88.039963 15464.672852 90.178879 1570.033691 91.054428 3043.206543 92.551247 3093.780029 114.055107 5273.898926 116.034393 7528.768066 123.261726 1782.337036 126.091309 2168.870605 128.070862 8379.165039 132.065567 92658.953125 132.080612 3354.080322 133.101181 15386.209961 134.04483 9478.461914 134.095734 2512.672363 144.138794 1944.42688 146.063309 2664.875977 146.067978 1979.088867 146.081131 91077.476562 146.098343 2959.581787 156.065918 2709.375732 164.073929 14284.172852 164.107285 3692.644775 165.129883 1847.995605 174.075684 2949.620117 174.093369 5350.119629 192.06842 8500.142578 192.08638 66256.390625 192.102661 7476.32959 192.119446 2795.975342 192.174606 2545.511475 END IONS BEGIN IONS TITLE=CCMSLIB00016355410 PEPMASS=192.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO5/c1-4(3-9)8-5(7(12)13)2-6(10)11/h4-5,8-9H,2-3H2,1H3,(H,10,11)(H,12,13) INCHIAUX=BAGHGCCRIHAGDP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1488 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355410 SCANS=12383 51.40498 1640.234863 55.055099 3668.136719 55.215031 1690.557739 55.291752 1616.047241 55.603828 1758.88855 56.050339 4740.199707 58.066029 16952.800781 59.050011 11137.31543 59.498661 1811.432861 69.155144 1991.89856 70.065903 12498.609375 70.205452 1791.617554 72.081558 4588.854004 73.065468 9356.479492 74.024437 37179.492188 74.060837 23730.507812 75.027023 3755.134277 76.039864 4528.086426 79.709908 2028.275635 84.081497 8055.175293 86.06057 48916.589844 88.039841 60468.964844 88.076271 47835.699219 89.873459 1989.41626 92.54953 7652.130859 92.555672 4560.037109 102.055344 32148.822266 102.092087 3107.272705 105.894608 2074.51001 106.050034 4695.381348 110.096649 10565.546875 112.075867 4483.78125 112.112091 2429.221436 114.055237 26112.005859 116.034477 29464.484375 116.070824 42226.351562 117.037033 8017.220703 120.065643 23836.865234 126.084053 2100.810303 126.091408 68129.5 128.053009 6313.810059 128.070618 33703.886719 128.107056 85542.757812 129.110596 4172.11084 130.076965 3761.500732 130.086304 50049.996094 130.12262 2434.719727 132.065521 322307.75 133.069077 24263.976562 133.101196 5295.742188 133.229599 2133.876709 134.044785 34442.304688 134.081085 78168.421875 144.101959 3094.279297 144.137833 2708.248291 144.519119 2137.544922 146.062546 5962.995605 146.0811 320043.0625 146.099426 3878.599609 146.107574 2856.488525 146.117462 189359.578125 146.143448 4110.334473 148.097092 10226.227539 156.065277 11635.824219 156.101685 12870.139648 164.07402 4486.892578 164.106583 3230.4104 174.058197 7562.360352 174.076385 15121.651367 174.094757 58073.238281 174.112411 110439.617188 174.127808 3882.425781 175.078369 2280.419922 175.116043 2498.375977 192.061432 3690.810791 192.073547 6646.274414 192.086517 233640.265625 192.109619 171238.84375 192.123169 284174.03125 192.146881 1752.59021 192.150681 4527.90918 END IONS BEGIN IONS TITLE=CCMSLIB00016355411 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(4-10)9-6(8(13)14)2-3-7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)(H,13,14) INCHIAUX=ZGSSPWGASZITRO-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355411 SCANS=12384 55.30405 8217.493164 58.065762 18673.265625 84.045029 108327.679688 92.551659 26034.119141 96.080544 11469.242188 102.055389 27667.416016 113.081261 9153.72168 114.055641 8408.543945 124.075851 33398.011719 130.049667 65345.851562 130.122482 16665.087891 132.159576 8649.768555 142.086243 146415.34375 148.060287 11674.476562 160.09671 599395.6875 160.110367 16310.200195 164.920303 15468.795898 170.08107 163022.921875 188.09201 29881.740234 206.010101 11004.911133 206.102203 453747.09375 206.117371 6193.553711 END IONS BEGIN IONS TITLE=CCMSLIB00016355412 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(4-10)9-6(8(13)14)2-3-7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)(H,13,14) INCHIAUX=ZGSSPWGASZITRO-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355412 SCANS=12385 57.035431 10731.805664 57.361691 11056.375977 58.063911 9798.375977 58.06599 98414.921875 59.050011 44295.746094 60.045422 12013.723633 82.097649 11922.860352 83.81218 11199.484375 84.044922 58250.078125 86.0606 501025.65625 86.065811 20969.195312 88.039871 496093.5 92.551537 47955.574219 100.076111 14555.805664 102.055351 824362.875 102.060562 11703.616211 102.092117 28955.871094 103.054321 15974.623047 104.05323 42354.601562 105.070213 35295.71875 110.060257 17074.787109 114.055473 18135.916016 118.06517 19050.753906 118.117523 13386.829102 120.081017 83729.179688 124.075607 17826.660156 128.062119 23768.652344 128.070709 188478.015625 130.049774 45817.210938 131.049133 24145.445312 132.066544 17424.617188 133.031708 46956.910156 142.086258 359299.375 143.087219 15435.152344 146.057037 32870.804688 146.081085 6170243.0 148.042572 16465.398438 148.06015 200450.859375 150.058487 31246.71875 160.075821 25556.634766 160.096771 252125.3125 160.112122 515278.0625 160.133194 51179.632812 168.948013 14814.807617 170.080841 56877.167969 178.122345 39999.03125 183.096924 11797.34668 183.827621 12271.464844 188.091446 122786.546875 188.118286 39632.429688 206.102142 2424672.0 206.118469 122471.085938 206.136124 29722.439453 END IONS BEGIN IONS TITLE=CCMSLIB00016355413 PEPMASS=228.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(4-10)9-6(8(13)14)2-3-7(11)12/h5-6,9-10H,2-4H2,1H3,(H,11,12)(H,13,14) INCHIAUX=ZGSSPWGASZITRO-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355413 SCANS=12386 57.409271 10092.878906 58.614571 10105.055664 61.341049 10573.402344 66.168694 11026.797852 68.823921 9502.433594 76.440697 9828.941406 88.177269 10099.170898 90.518463 10281.229492 90.977188 480806.21875 90.98304 17489.650391 91.980591 226588.8125 92.54982 18853.267578 92.554802 17502.492188 98.058167 12114.759766 99.461792 10615.669922 152.46962 11569.47168 153.015961 18080.699219 158.963364 27180.064453 159.967285 95113.65625 182.078903 21274.642578 210.073502 753778.6875 228.083908 944675.75 228.160339 40860.367188 233.50563 12631.578125 249.196915 11408.907227 END IONS BEGIN IONS TITLE=CCMSLIB00016355414 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(4-11)10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=LBNUYVSOKHFKRM-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:572 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355414 SCANS=12387 51.27916 4211.870117 58.066002 30052.861328 59.050079 14419.884766 60.045261 17393.132812 66.014397 4066.194336 68.050537 7251.789062 68.146667 4231.202148 68.694801 4669.458008 69.939819 5742.63916 82.33358 4818.500977 83.420753 4197.15332 86.060654 933102.6875 87.055893 15696.149414 88.039871 360768.75 92.549477 8744.875977 101.059807 6362.676758 102.055473 50375.382812 102.091743 8943.453125 114.055397 28597.888672 118.048798 12580.265625 126.972527 5429.788086 128.07077 31037.554688 129.110535 8086.384766 130.049866 10786.34082 130.123154 12301.461914 142.086227 34451.050781 145.097076 400393.21875 146.029251 7070.775879 146.043442 24751.441406 146.050385 15490.380859 146.057083 45153.605469 146.062057 41480.613281 146.081131 5855865.5 146.100479 24340.552734 146.105347 38549.253906 147.07634 26968.935547 148.075897 20860.242188 155.081421 15014.891602 160.096939 22174.3125 166.389877 4630.864258 170.08107 10162.860352 173.071472 12547.925781 174.058578 9478.644531 187.086273 14602.111328 187.107346 12030.166016 188.07341 8378.708984 188.091599 70674.335938 205.079208 8166.285645 205.101578 29650.75 205.118164 1221678.75 205.161285 52626.785156 205.181305 22802.017578 END IONS BEGIN IONS TITLE=CCMSLIB00016355415 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(4-11)10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=LBNUYVSOKHFKRM-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355415 SCANS=12388 51.82135 10991.9375 58.065922 25280.304688 59.05022 13860.007812 60.0453 26315.791016 62.454441 13926.9375 86.060638 783795.375 88.039879 299443.625 92.548782 43335.984375 92.555092 20654.0625 101.060242 13848.072266 102.055183 30232.630859 114.055367 26938.568359 128.070541 25186.283203 130.050201 26706.103516 142.086365 54755.847656 145.097107 400654.46875 146.057083 36361.503906 146.081116 5292175.0 147.076981 14535.525391 188.091751 53783.640625 205.118195 1140435.125 205.181183 44917.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016355416 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(4-11)10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=LBNUYVSOKHFKRM-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355416 SCANS=12389 51.278931 3737.843018 56.050499 2704.272949 57.269131 2454.197021 58.066002 53944.261719 69.307327 2372.040771 74.024422 2459.256836 76.076347 30545.917969 83.049568 3654.863281 84.044983 314897.34375 84.081398 55567.761719 85.029053 31226.318359 86.061081 2847.970459 92.552101 8047.006348 96.081238 55618.574219 98.06015 3472.647949 99.148911 3021.874023 100.076019 6578.10498 102.055313 50316.449219 112.039932 5300.354004 114.091637 11123.401367 118.064957 3419.931152 121.428841 2878.595703 123.901314 2449.451416 124.066544 4748.857422 124.075798 111748.671875 128.070724 8045.595215 128.106552 3181.9729 130.049896 1664079.25 130.070129 10536.728516 130.075806 2971.358154 130.085892 23120.429688 131.974472 3074.381348 136.076309 3052.151855 142.086197 1232745.5 142.109283 7005.793945 142.122574 31746.179688 144.080505 6710.811523 146.060516 30857.087891 146.081009 55088.117188 147.077133 6860.279785 152.070374 8303.709961 157.938431 3319.517822 159.112701 986299.5625 159.148071 4922.729004 160.096756 78971.898438 160.110352 4210.401367 170.050873 13233.290039 170.057098 11653.110352 170.081009 1917158.5 170.10527 10076.841797 170.111496 14193.484375 174.090836 3257.238281 187.107483 10803.222656 187.143875 9359.8125 188.071442 38789.28125 188.091568 562377.0625 188.126846 38118.382812 205.078659 8906.193359 205.118179 1345341.5 205.154526 32231.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016355417 PEPMASS=227.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c1-5(4-11)10-6(8(13)14)2-3-7(9)12/h5-6,10-11H,2-4H2,1H3,(H2,9,12)(H,13,14) INCHIAUX=LBNUYVSOKHFKRM-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355417 SCANS=12390 50.459171 7074.067383 68.144379 8324.789062 72.3909 8039.303711 76.945381 8098.588867 79.520844 7310.675293 90.97718 1280681.125 92.55394 32205.837891 99.440132 7692.91748 124.037033 232860.65625 138.0159 12645.695312 152.031815 179936.15625 158.395416 8720.198242 158.964005 193537.5625 168.06337 16197.583008 181.094681 12909.291992 182.078308 89467.960938 182.505814 8678.154297 183.110611 29116.117188 191.078705 127306.101562 192.063065 131559.375 193.872665 8674.852539 209.089493 1054118.75 210.073502 591980.8125 227.09993 2343161.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355418 PEPMASS=134.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(=O)O INCHI=InChI=1S/C5H11NO3/c1-4(3-7)6-2-5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9) INCHIAUX=ZDJMSJGQTPHRBW-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355418 SCANS=12391 57.00486 4653.204102 59.050011 123338.859375 67.652687 4801.809082 70.06588 196012.203125 70.069733 9051.81543 70.53054 5190.046387 75.996193 5852.807617 76.040024 264862.875 76.076263 9103.351562 88.065079 8705.151367 88.076271 1511739.375 89.079712 10965.729492 92.552223 27964.359375 96.203796 5662.840332 107.734779 5748.317383 116.070801 114243.570312 116.10701 7051.870605 116.18885 6854.147949 134.081146 744198.375 134.117035 55457.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016355419 PEPMASS=134.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(=O)O INCHI=InChI=1S/C5H11NO3/c1-4(3-7)6-2-5(8)9/h4,6-7H,2-3H2,1H3,(H,8,9) INCHIAUX=ZDJMSJGQTPHRBW-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355419 SCANS=12392 59.05003 207743.90625 59.053059 6126.47168 69.45359 4158.261719 70.065887 290539.0625 76.040024 399065.9375 76.046257 6062.722656 88.065193 13497.489258 88.076279 2355678.25 88.084976 10701.883789 88.087517 15610.651367 91.329773 3776.339111 92.548363 9340.317383 92.554497 12265.692383 116.070877 170931.671875 134.060211 6948.911621 134.081161 1194045.5 134.11586 6719.572266 138.715042 4501.333008 END IONS BEGIN IONS TITLE=CCMSLIB00016355420 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O4/c1-6(2)9(10(15)16)12-8(14)4-11-7(3)5-13/h6-7,9,11,13H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=AUWQTOTYWUENIV-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355420 SCANS=12393 55.758499 73003.03125 70.065857 362346.15625 72.081512 316005.21875 88.076271 23003138.0 92.552399 400312.8125 93.97448 86096.234375 111.339478 73352.796875 118.08651 1019780.3125 129.102463 424698.5625 135.89563 90950.101562 142.518463 74710.765625 144.292831 87479.09375 158.096252 328015.71875 159.066162 98617.0 169.133835 294369.53125 175.107986 115755.929688 187.127548 92527.945312 187.144012 1385614.875 215.138733 141763.65625 233.1026 165588.109375 233.110687 144212.921875 233.149384 13435459.0 253.04187 100141.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016355421 PEPMASS=233.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C10H20N2O4/c1-6(2)9(10(15)16)12-8(14)4-11-7(3)5-13/h6-7,9,11,13H,4-5H2,1-3H3,(H,12,14)(H,15,16)/t7?,9-/m0/s1 INCHIAUX=AUWQTOTYWUENIV-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355421 SCANS=12394 53.760529 78712.921875 54.954319 77564.898438 57.23539 80845.21875 58.121441 74726.539062 63.008121 95016.15625 63.688061 75643.265625 64.187973 86427.773438 69.442207 90243.484375 70.065842 201378.59375 72.081467 296774.9375 85.277344 110156.789062 88.076279 19073478.0 88.082047 153610.234375 92.550056 187002.234375 92.555023 115137.304688 117.735023 88243.5 118.086746 801121.625 123.255272 96107.007812 129.102203 311027.375 159.120316 122678.273438 169.13324 345844.3125 181.699936 87269.898438 187.144058 1039023.5625 209.62381 102789.90625 215.139236 201445.640625 233.149323 10333975.0 233.183197 154781.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016355422 PEPMASS=214.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O3/c1-6(4-13)12-8(9(14)15)2-7-3-10-5-11-7/h3,5-6,8,12-13H,2,4H2,1H3,(H,10,11)(H,14,15) INCHIAUX=IJABWUWUGIHDKO-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355422 SCANS=12395 53.529171 9795.733398 58.065979 190403.5625 61.256729 7367.131348 65.139664 7353.629883 76.076378 33686.269531 81.04586 11189.275391 82.053436 28272.998047 83.055779 11609.893555 83.060982 728383.0625 86.060516 48726.34375 88.076263 227876.421875 92.55043 32903.042969 95.056129 11537.256836 95.060837 577504.4375 98.057831 11247.135742 109.06382 18104.367188 110.021561 17070.236328 110.058479 11279.102539 110.071533 190663.796875 111.05555 1331942.625 112.087097 43069.25 121.993843 16345.762695 124.073303 86302.632812 125.068893 9726.266602 125.076973 176660.453125 132.06572 47595.449219 138.016006 206785.328125 138.102371 47117.699219 139.019653 224002.921875 139.050003 31750.09375 139.42984 9014.56543 150.102173 24379.152344 152.118164 27433.808594 154.047363 329330.4375 154.059937 14356.390625 155.050934 700938.9375 156.076599 73641.554688 166.097427 15823.246094 168.065918 16892.460938 168.083221 66554.742188 168.089996 50417.972656 168.112991 9888953.0 168.14296 62578.816406 169.06665 49918.835938 170.097672 24957.123047 170.128586 343169.0625 178.097427 30528.402344 179.050598 18944.990234 196.077606 74717.070312 196.10791 108823.28125 197.061447 29497.853516 214.087433 1582825.75 214.118393 3673045.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355423 PEPMASS=214.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O3/c1-6(4-13)12-8(9(14)15)2-7-3-10-5-11-7/h3,5-6,8,12-13H,2,4H2,1H3,(H,10,11)(H,14,15) INCHIAUX=IJABWUWUGIHDKO-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355423 SCANS=12396 53.528568 11779.701172 58.066002 146934.75 60.09164 11604.803711 65.913368 10398.922852 69.625259 10765.00293 70.253593 10772.84082 70.980476 10002.841797 73.987213 9565.109375 76.076302 13588.138672 77.840477 12343.851562 83.061012 586486.625 83.064873 8758.77832 83.066078 18973.775391 86.060532 42366.578125 88.076263 210643.9375 92.552223 72197.007812 95.055122 24377.867188 95.060883 428731.34375 104.992943 20902.509766 110.071693 125747.140625 110.394974 10865.964844 111.055603 997882.125 112.087082 49045.542969 132.065445 41655.710938 135.208771 11575.27832 138.102509 25092.146484 139.050156 23325.982422 152.118378 38591.863281 156.076935 58156.058594 168.113037 7713388.5 168.142319 45885.386719 168.150772 17592.708984 170.128754 283974.9375 178.097443 24808.992188 196.108444 80208.4375 212.41687 10979.806641 214.076096 19267.667969 214.118423 2988780.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355424 PEPMASS=236.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C9H15N3O3/c1-6(4-13)12-8(9(14)15)2-7-3-10-5-11-7/h3,5-6,8,12-13H,2,4H2,1H3,(H,10,11)(H,14,15) INCHIAUX=IJABWUWUGIHDKO-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355424 SCANS=12397 59.023918 17093.285156 59.026489 4777.742188 62.379028 5066.631836 62.98254 30939.626953 92.553513 21316.326172 96.00663 6679.974121 98.058281 31931.019531 104.008629 58537.566406 105.011917 22694.523438 105.042809 6951.09375 110.057869 7717.651855 112.584343 6915.632324 132.053467 5899.995117 133.037201 600594.25 137.045456 6811.86084 141.98735 16731.806641 142.990311 8044.333008 146.018753 103040.375 147.022751 79771.328125 154.047333 238721.078125 154.060028 11780.90625 159.997894 103256.1875 160.084488 7472.955078 161.001846 106867.476562 161.030869 31523.861328 164.029404 6680.934082 165.033035 11600.015625 168.112656 7233.617188 176.029236 181723.0625 176.043915 4266.931641 177.032928 409180.09375 177.049454 15009.455078 178.058258 23366.806641 188.079514 89202.203125 190.094849 196204.5 192.110565 319974.40625 218.021484 5463.592773 218.032745 10261.878906 218.058762 511796.28125 218.089706 2555526.25 236.021774 10465.311523 236.050201 37348.609375 236.070557 737683.5625 236.100204 7663856.5 236.149399 53564.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016355425 PEPMASS=176.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@H]1CCSC1=O INCHI=InChI=1S/C7H13NO2S/c1-5(4-9)8-6-2-3-11-7(6)10/h5-6,8-9H,2-4H2,1H3/t5?,6-/m0/s1 INCHIAUX=MOUCLOALYYOPQS-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355425 SCANS=12398 56.05035 690778.8125 56.139099 74678.164062 58.063141 111618.039062 58.065979 1415766.625 59.049931 628575.5625 59.321331 78739.039062 72.081467 286583.75 73.011414 377841.09375 76.076317 139932.28125 79.788673 94527.554688 87.026749 191087.25 90.029343 105287.101562 90.037727 6951762.5 92.549789 337969.53125 93.997147 89026.148438 100.021828 98219.632812 101.005981 507294.5 113.042198 264101.6875 114.091621 1463703.75 118.03231 2000628.0 130.068527 3003803.75 130.122681 3808926.75 130.132599 156622.65625 142.086182 170570.265625 148.078918 51469080.0 148.098236 190923.484375 148.103577 395930.1875 158.063263 2842059.75 176.073837 16524551.0 176.127533 1084858.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355426 PEPMASS=176.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@H]1CCSC1=O INCHI=InChI=1S/C7H13NO2S/c1-5(4-9)8-6-2-3-11-7(6)10/h5-6,8-9H,2-4H2,1H3/t5?,6-/m0/s1 INCHIAUX=MOUCLOALYYOPQS-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355426 SCANS=12399 53.43465 92726.726562 56.05035 1069449.25 58.06316 155295.625 58.065979 2591316.25 59.049938 1013515.125 67.826111 121891.804688 70.065903 169353.34375 70.537003 158984.484375 72.081497 399766.84375 73.01123 637896.125 76.076347 189845.84375 84.081398 305223.375 86.425888 129771.414062 87.026672 345597.09375 90.037758 12608352.0 90.042152 221705.015625 92.20369 128515.96875 92.552544 654257.3125 100.022331 205806.90625 101.005943 898208.3125 101.029633 149983.21875 102.904556 170159.328125 113.042168 459113.875 114.091614 2472820.5 118.032303 3267326.25 126.165573 123295.523438 130.060532 80001.671875 130.068481 5251279.5 130.078003 288458.1875 130.122681 4755816.0 148.047562 199764.1875 148.054504 674768.875 148.059387 502900.25 148.078949 85470072.0 148.098633 445195.09375 148.1035 633602.1875 158.06337 4097410.25 164.121643 139603.046875 168.612213 125469.375 176.073883 25278692.0 176.127075 1041568.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355427 PEPMASS=198.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_hydroxyacetone (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@H]1CCSC1=O INCHI=InChI=1S/C7H13NO2S/c1-5(4-9)8-6-2-3-11-7(6)10/h5-6,8-9H,2-4H2,1H3/t5?,6-/m0/s1 INCHIAUX=MOUCLOALYYOPQS-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355427 SCANS=12400 59.78075 1612.361328 66.028107 1675.256836 70.065773 6552.127441 81.156967 1548.663452 83.086029 3770.270264 111.527733 1825.072021 112.777206 1568.346558 116.070801 21225.111328 139.062729 1837.400757 152.143387 10411.896484 159.185089 4442.359375 180.128281 1847.939331 198.055801 115124.726562 198.111679 3522.300049 198.132629 1664.803833 198.148453 95835.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016355428 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-7(3)5-11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=STVKMOIPLCCWEQ-PPSBICQBSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355428 SCANS=12401 53.578979 59961.5625 56.050308 65814.773438 58.065811 209485.90625 59.049931 155389.71875 64.719902 58435.246094 65.881958 53517.371094 69.070602 259855.703125 70.065804 198428.546875 72.081543 100049.921875 73.065643 73355.898438 73.605247 62602.234375 76.076286 236168.890625 84.081482 72541.515625 86.097008 2778806.25 92.548653 145971.5625 92.554581 218968.09375 101.096573 81494.289062 104.053177 1292164.875 112.112244 75638.484375 114.063141 147692.390625 116.107323 156723.3125 126.127823 398402.53125 130.068466 194679.25 130.113739 113260.570312 130.122787 1254898.75 132.047867 396627.0625 132.101608 400207.28125 142.086517 105236.601562 144.084229 296648.59375 144.114807 321278.5625 144.119385 260938.46875 144.138214 42895156.0 144.157074 187540.59375 144.161926 327235.40625 153.305695 75461.226562 155.766281 69340.445312 158.064301 100171.3125 162.094528 1699670.125 172.078781 407155.5 172.133591 350080.25 190.072144 179667.734375 190.089508 3786461.5 190.124435 360706.6875 190.143677 9564691.0 190.179001 359931.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016355429 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-7(3)5-11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=STVKMOIPLCCWEQ-PPSBICQBSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355429 SCANS=12402 56.05048 78178.125 56.597481 85936.234375 56.834099 69161.585938 58.06591 289820.40625 59.049969 452707.40625 62.063511 69421.617188 69.070633 666361.0625 70.066223 122438.9375 74.060753 98378.367188 76.076477 491168.90625 79.219849 91154.601562 79.43074 78155.84375 80.302551 81926.625 84.081718 168054.078125 86.097031 9473864.0 86.104683 133391.515625 88.076317 156856.265625 92.552773 178194.140625 101.538597 91316.023438 101.721481 80357.945312 114.122437 77745.59375 116.070549 134366.84375 126.127899 2159856.25 132.10173 1472842.875 133.032013 121978.757812 142.086655 100142.875 144.084457 97064.804688 144.094604 165389.546875 144.10791 257356.84375 144.114716 803165.5625 144.119492 665350.9375 144.13826 107826368.0 144.157196 549793.25 144.161972 803128.9375 144.188019 134756.890625 162.093475 160295.140625 164.222061 84536.71875 172.133163 662106.4375 190.088043 115838.671875 190.143661 36954912.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355430 PEPMASS=212.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-4-6(2)8(9(12)13)10-7(3)5-11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13)/t6-,7?,8-/m0/s1 INCHIAUX=STVKMOIPLCCWEQ-PPSBICQBSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355430 SCANS=12403 78.499649 10631.254883 92.551201 30435.169922 94.402924 10252.808594 97.0765 16880.427734 98.057854 72432.1875 105.006767 8959.737305 109.075989 10706.225586 109.179482 9720.094727 110.248962 9036.19043 137.05957 79022.390625 145.961853 9787.111328 152.118057 15506.37207 166.119751 27561.925781 194.114639 79982.546875 194.128922 10004.808594 212.125549 3179511.25 212.159561 22791.388672 212.175476 78248.9375 214.608826 11003.958008 END IONS BEGIN IONS TITLE=CCMSLIB00016355431 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(6-12)11-8(9(13)14)4-2-3-5-10/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=YUVGUIDWXUKCED-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355431 SCANS=12404 54.589211 21291.361328 56.050442 23725.283203 59.689571 27706.011719 66.266823 23385.253906 76.076431 205828.171875 81.961792 22785.941406 84.08136 5707838.0 85.065224 33555.53125 86.096962 67755.773438 92.549141 40853.84375 92.554207 61102.550781 96.048477 29633.810547 102.09169 46670.648438 112.075912 123828.578125 113.0597 32916.296875 117.81105 28591.119141 130.086258 2944765.0 130.122971 149806.25 142.122589 3192878.5 156.592102 27120.355469 157.134354 26316.167969 159.148987 170128.875 160.132904 242454.3125 169.133453 68696.679688 170.117188 108103.226562 182.923203 32426.287109 187.143967 1034449.1875 188.127945 3309630.75 205.15451 4026346.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355432 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCCN)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(6-12)11-8(9(13)14)4-2-3-5-10/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=YUVGUIDWXUKCED-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355432 SCANS=12405 54.0331 25901.832031 58.01812 30851.923828 79.007248 32941.042969 90.521019 33796.972656 90.977173 10479839.0 90.988876 56932.597656 92.549316 73543.734375 92.55468 64242.398438 97.489616 30561.457031 98.058281 46746.8125 117.406174 35303.113281 147.657745 37030.132812 148.32959 38671.636719 152.068253 228691.71875 158.953735 28737.238281 158.963882 1429089.125 209.125977 431703.9375 210.109039 82473.671875 227.136261 4889867.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355433 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(6-12)11-5-3-2-4-8(10)9(13)14/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=CMUSRKSYCJQBST-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1749 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355433 SCANS=12406 54.589211 21291.361328 56.050442 23725.283203 59.689571 27706.011719 66.266823 23385.253906 76.076431 205828.171875 81.961792 22785.941406 84.08136 5707838.0 85.065224 33555.53125 86.096962 67755.773438 92.549141 40853.84375 92.554207 61102.550781 96.048477 29633.810547 102.09169 46670.648438 112.075912 123828.578125 113.0597 32916.296875 117.81105 28591.119141 130.086258 2944765.0 130.122971 149806.25 142.122589 3192878.5 156.592102 27120.355469 157.134354 26316.167969 159.148987 170128.875 160.132904 242454.3125 169.133453 68696.679688 170.117188 108103.226562 182.923203 32426.287109 187.143967 1034449.1875 188.127945 3309630.75 205.15451 4026346.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355434 PEPMASS=227.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCC(N)C(=O)O INCHI=InChI=1S/C9H20N2O3/c1-7(6-12)11-5-3-2-4-8(10)9(13)14/h7-8,11-12H,2-6,10H2,1H3,(H,13,14) INCHIAUX=CMUSRKSYCJQBST-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355434 SCANS=12407 54.0331 25901.832031 58.01812 30851.923828 79.007248 32941.042969 90.521019 33796.972656 90.977173 10479839.0 90.988876 56932.597656 92.549316 73543.734375 92.55468 64242.398438 97.489616 30561.457031 98.058281 46746.8125 117.406174 35303.113281 147.657745 37030.132812 148.32959 38671.636719 152.068253 228691.71875 158.953735 28737.238281 158.963882 1429089.125 209.125977 431703.9375 210.109039 82473.671875 227.136261 4889867.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355435 PEPMASS=208.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C8H17NO3S/c1-6(5-10)9-7(8(11)12)3-4-13-2/h6-7,9-10H,3-5H2,1-2H3,(H,11,12)/t6?,7-/m0/s1 INCHIAUX=PZUJFTWTTHJVBH-MLWJPKLSSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355435 SCANS=12408 56.05035 329006.90625 56.94635 74177.789062 58.06599 1099250.0 61.011421 123764.15625 73.011276 214767.34375 76.076218 179749.9375 87.026932 186706.984375 90.037788 1804310.125 92.54982 155892.734375 100.021858 261770.28125 102.055443 97624.132812 104.052887 354355.0625 112.144173 73072.992188 114.083618 85085.289062 114.091637 1945343.875 118.032143 268868.03125 130.068573 426031.09375 132.047729 279220.875 133.031738 3223445.25 133.039658 46197.859375 142.085739 114378.851562 147.617813 73189.242188 148.05452 115540.234375 148.078903 19523342.0 148.110397 92901.515625 150.058289 527462.75 158.06337 779554.75 160.096863 345459.5625 162.094498 6883419.0 162.114197 109057.648438 162.127716 64155.097656 172.079254 95010.578125 176.07399 160169.125 190.089432 290591.3125 194.231033 76922.539062 208.099945 12320994.0 228.271851 85485.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016355436 PEPMASS=191.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(5-11)10-4-2-3-7(9)8(12)13/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=ASWSGLNTLDTREN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355436 SCANS=12409 52.61834 3940.206055 52.62841 3603.687256 69.855133 3740.328125 70.060379 6109.141113 70.062477 19992.755859 70.066681 224492.328125 70.105553 3719.409668 74.024582 3853.725586 76.077209 44802.609375 86.700256 3653.820801 88.076698 4945.274414 90.224564 4258.099121 92.553192 26618.634766 94.405197 3924.454346 112.357201 3920.734619 114.247704 4226.606445 115.087593 18589.341797 116.063217 8960.821289 116.070793 353971.59375 116.107201 142352.5625 128.107025 514997.0 132.065643 31617.822266 145.142273 19713.224609 146.081589 4740.381348 155.117645 12964.980469 156.101486 19377.472656 173.029999 6270.660156 173.128357 359971.71875 173.150208 5893.002441 174.112335 632820.5 191.040451 35485.945312 191.076736 84843.320312 191.102646 5972.543945 191.138626 139211.71875 191.175201 78813.140625 192.086166 6207.124512 END IONS BEGIN IONS TITLE=CCMSLIB00016355437 PEPMASS=213.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCC(N)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(5-11)10-4-2-3-7(9)8(12)13/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=ASWSGLNTLDTREN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355437 SCANS=12410 80.001694 1709.953247 92.552917 2089.055908 95.533401 1781.215576 98.058487 2226.299072 104.847794 1853.9198 117.06514 1822.901733 138.01622 4135.01709 138.052521 66681.078125 145.168793 1603.675659 146.290283 1812.987183 146.996765 3314.014648 148.784927 1673.319092 149.725357 1674.550171 154.047577 8794.733398 154.795792 1781.922485 168.112411 8965.758789 178.083557 4532.794922 180.921478 1999.533691 190.001022 2887.372559 195.110275 34824.664062 196.094589 26114.931641 208.013596 5295.212402 213.085007 14081.772461 213.121216 121540.640625 214.118118 2309.5979 END IONS BEGIN IONS TITLE=CCMSLIB00016355438 PEPMASS=191.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(5-11)10-7(8(12)13)3-2-4-9/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=CUBNOOHYOYAHRL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355438 SCANS=12411 52.61834 3940.206055 52.62841 3603.687256 69.855133 3740.328125 70.060379 6109.141113 70.062477 19992.755859 70.066681 224492.328125 70.105553 3719.409668 74.024582 3853.725586 76.077209 44802.609375 86.700256 3653.820801 88.076698 4945.274414 90.224564 4258.099121 92.553192 26618.634766 94.405197 3924.454346 112.357201 3920.734619 114.247704 4226.606445 115.087593 18589.341797 116.063217 8960.821289 116.070793 353971.59375 116.107201 142352.5625 128.107025 514997.0 132.065643 31617.822266 145.142273 19713.224609 146.081589 4740.381348 155.117645 12964.980469 156.101486 19377.472656 173.029999 6270.660156 173.128357 359971.71875 173.150208 5893.002441 174.112335 632820.5 191.040451 35485.945312 191.076736 84843.320312 191.102646 5972.543945 191.138626 139211.71875 191.175201 78813.140625 192.086166 6207.124512 END IONS BEGIN IONS TITLE=CCMSLIB00016355439 PEPMASS=213.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCN)C(=O)O INCHI=InChI=1S/C8H18N2O3/c1-6(5-11)10-7(8(12)13)3-2-4-9/h6-7,10-11H,2-5,9H2,1H3,(H,12,13) INCHIAUX=CUBNOOHYOYAHRL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355439 SCANS=12412 80.001694 1709.953247 92.552917 2089.055908 95.533401 1781.215576 98.058487 2226.299072 104.847794 1853.9198 117.06514 1822.901733 138.01622 4135.01709 138.052521 66681.078125 145.168793 1603.675659 146.290283 1812.987183 146.996765 3314.014648 148.784927 1673.319092 149.725357 1674.550171 154.047577 8794.733398 154.795792 1781.922485 168.112411 8965.758789 178.083557 4532.794922 180.921478 1999.533691 190.001022 2887.372559 195.110275 34824.664062 196.094589 26114.931641 208.013596 5295.212402 213.085007 14081.772461 213.121216 121540.640625 214.118118 2309.5979 END IONS BEGIN IONS TITLE=CCMSLIB00016355440 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(8-14)13-11(12(15)16)7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=ILYXTSMUWBSIER-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355440 SCANS=12413 55.042068 73845.671875 59.04987 105048.28125 65.007561 77959.976562 71.049683 133722.890625 72.678261 72045.46875 75.044861 555389.25 76.076103 118631.34375 91.054657 96807.992188 92.548424 143850.578125 92.553749 214188.078125 97.065086 93100.546875 103.054314 347854.65625 105.070099 294278.90625 107.049179 333475.15625 114.090958 82947.867188 115.075531 746256.875 118.064919 105800.921875 119.072617 171041.765625 120.08094 10251630.0 120.088181 126270.289062 121.065018 177648.484375 131.048889 783110.4375 131.070557 151525.75 132.06572 126105.03125 133.086029 181912.84375 148.050446 102012.015625 148.112106 331334.84375 149.043228 267848.21875 149.060226 169417.703125 149.207092 92548.96875 160.11203 2162683.25 160.125488 129501.234375 162.093658 117833.609375 164.090424 595195.0 166.073135 130869.28125 166.08606 1040502.75 178.122498 47778604.0 178.154495 328982.78125 206.117569 470989.4375 224.104279 126279.429688 224.127991 14980376.0 224.164169 391457.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355441 PEPMASS=224.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(8-14)13-11(12(15)16)7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=ILYXTSMUWBSIER-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355441 SCANS=12414 51.502762 35290.03125 58.065861 40677.179688 59.050079 69542.710938 66.653877 41905.910156 66.771149 35389.402344 69.371986 37640.253906 74.127373 46118.109375 75.342659 46570.890625 76.076637 66324.96875 89.371201 44403.8125 91.054291 58961.828125 92.552979 199385.25 103.054321 256590.21875 105.069733 58980.140625 107.049469 166634.203125 119.073189 81874.9375 120.080917 5165677.5 127.198792 47628.644531 131.049103 459163.78125 132.065704 71891.367188 140.260223 46651.933594 149.059616 174671.6875 160.111847 1087812.625 162.144974 56532.640625 166.086029 396842.34375 178.089935 155741.203125 178.097504 92251.757812 178.122467 23062726.0 178.154465 165857.109375 181.886078 49437.894531 206.117645 209151.5 224.127823 6761703.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355442 PEPMASS=246.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C12H17NO3/c1-9(8-14)13-11(12(15)16)7-10-5-3-2-4-6-10/h2-6,9,11,13-14H,7-8H2,1H3,(H,15,16) INCHIAUX=ILYXTSMUWBSIER-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355442 SCANS=12415 50.236462 85664.375 51.858219 65982.617188 55.19487 84483.304688 56.73719 67295.789062 63.875019 78343.195312 71.702957 94194.789062 92.553993 360011.6875 98.057777 234507.5 118.275787 94091.632812 134.352676 93345.25 170.769516 103236.039062 200.104004 162567.078125 215.611526 99570.46875 227.796722 98156.296875 228.099136 1911911.5 246.109756 28858086.0 246.162247 206998.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016355443 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(5-10)9-4-2-3-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=JIZXTXDQGNQBTA-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355443 SCANS=12416 59.0499 68903.851562 60.83514 33619.785156 70.062172 82085.15625 70.065903 1507793.0 70.069763 94600.460938 70.787163 37767.328125 75.079681 37477.390625 92.549759 171745.03125 109.167442 39483.519531 110.09639 66306.75 116.07093 1007801.0625 128.107086 16945796.0 154.278839 41701.148438 156.101746 531331.5625 174.0811 120326.953125 174.112427 18770146.0 174.143616 135086.4375 181.950653 45121.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016355444 PEPMASS=174.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(5-10)9-4-2-3-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=JIZXTXDQGNQBTA-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355444 SCANS=12417 53.75626 80496.304688 56.14397 71424.101562 59.049938 122100.03125 67.748642 99840.75 70.065849 3073831.0 70.069702 142215.546875 75.013649 86049.28125 92.550423 202341.1875 110.096626 284095.625 116.070824 2296769.75 116.554626 105376.640625 122.122253 92092.40625 128.10704 44091092.0 128.126526 279905.875 156.090118 156589.71875 156.101761 1592259.25 174.081131 377851.875 174.112366 49411528.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355445 PEPMASS=196.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N1CCCC1C(=O)O INCHI=InChI=1S/C8H15NO3/c1-6(5-10)9-4-2-3-7(9)8(11)12/h6-7,10H,2-5H2,1H3,(H,11,12) INCHIAUX=JIZXTXDQGNQBTA-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355445 SCANS=12418 52.56366 80000.71875 65.736588 65750.71875 65.994011 69499.515625 67.849358 71293.039062 69.792526 71355.460938 69.988243 72366.5 92.549339 174960.984375 92.554367 151292.875 123.772827 85243.90625 128.107269 117246.460938 150.074738 119064.648438 150.08847 262400.90625 159.752335 85120.742188 173.070602 86537.171875 178.067688 116189.835938 178.08374 3345680.25 178.099838 101820.328125 196.094315 19433312.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355446 PEPMASS=164.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CO)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-4(2-8)7-5(3-9)6(10)11/h4-5,7-9H,2-3H2,1H3,(H,10,11) INCHIAUX=WUTCUPQFZSTRNZ-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355446 SCANS=12419 58.05341 31202.736328 58.065941 175566.1875 59.050049 262996.4375 60.045231 1372802.375 70.029221 36136.171875 70.065918 260888.640625 72.081413 231436.859375 76.03746 41799.761719 82.065826 43912.460938 88.039864 900398.5 92.553703 47214.730469 100.076118 1745391.5 106.050194 1586722.25 118.086456 8473730.0 128.070541 205609.15625 146.069153 74457.351562 146.081131 2393721.5 146.09314 69859.796875 153.81781 38899.371094 164.080826 92155.65625 164.091644 6046552.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355447 PEPMASS=186.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CO)C(=O)O INCHI=InChI=1S/C6H13NO4/c1-4(2-8)7-5(3-9)6(10)11/h4-5,7-9H,2-3H2,1H3,(H,10,11) INCHIAUX=WUTCUPQFZSTRNZ-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355447 SCANS=12420 58.4888 21906.416016 92.554062 60580.792969 109.903557 30876.361328 140.067947 63997.578125 156.062912 792088.875 168.062866 412726.4375 186.073563 4072107.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355448 PEPMASS=178.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C(=O)O)C(C)O INCHI=InChI=1S/C7H15NO4/c1-4(3-9)8-6(5(2)10)7(11)12/h4-6,8-10H,3H2,1-2H3,(H,11,12) INCHIAUX=RLRCVFCMMYBDPK-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355448 SCANS=12421 53.094028 4776.514648 56.05032 10473.62207 57.057999 5387.729492 57.299351 4886.291992 58.06604 72797.53125 59.05003 33460.308594 59.678299 5651.343262 60.045231 15509.668945 69.058273 8188.962891 70.065857 34650.242188 71.239754 5536.958496 74.060577 36845.363281 76.076447 8150.159668 85.011253 103301.75 86.018631 6809.306641 86.7603 6912.237793 87.02684 124429.976562 92.033783 14996.549805 92.552292 9065.467773 96.081444 12110.426758 98.097153 11280.642578 100.021927 14847.386719 100.076019 11273.226562 101.00573 7526.703613 101.029823 167315.171875 102.037582 1089689.375 102.055153 44774.5625 103.021584 13840.734375 108.080803 29369.328125 113.042252 56045.980469 114.091614 130132.25 115.058472 7349.090332 118.086418 98466.101562 120.065689 23881.820312 120.080887 63749.632812 125.042183 13980.532227 126.091431 111311.75 126.100311 4263.620605 130.122574 20956.003906 132.047485 12964.134766 132.101913 214634.46875 132.111954 10283.662109 132.128571 18442.740234 133.100845 10441.239258 142.068512 145021.28125 142.086319 25790.488281 143.052429 25541.248047 148.080368 8652.470703 150.074661 84597.804688 150.085236 10120.026367 160.043396 14528.34375 160.051376 50375.691406 160.056885 40308.496094 160.078949 7003462.0 160.092789 118429.585938 160.098801 81052.507812 160.107193 40029.398438 160.114426 18947.818359 178.070419 23694.660156 178.089554 109237.578125 178.107147 244430.15625 178.122543 93133.09375 184.405029 7545.913574 END IONS BEGIN IONS TITLE=CCMSLIB00016355449 PEPMASS=178.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C(=O)O)C(C)O INCHI=InChI=1S/C7H15NO4/c1-4(3-9)8-6(5(2)10)7(11)12/h4-6,8-10H,3H2,1-2H3,(H,11,12) INCHIAUX=RLRCVFCMMYBDPK-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355449 SCANS=12422 52.1381 7396.828613 56.05035 62590.398438 58.06583 42254.308594 59.04982 36830.097656 66.693176 9684.006836 70.065567 9704.760742 74.060753 323568.1875 84.081497 46083.445312 85.010933 15491.269531 86.060478 27247.919922 87.026787 20975.246094 88.076134 9293.460938 92.553917 14176.285156 96.081444 63985.105469 98.191116 11282.296875 101.029633 30354.429688 102.037582 178095.5625 102.055321 234858.171875 114.091599 999299.8125 116.070778 30764.601562 116.107674 11107.628906 120.065811 133336.140625 120.080818 116160.09375 126.091133 25009.806641 130.122467 72977.726562 131.126221 10910.884766 132.101913 1700604.125 132.128769 75753.445312 134.081375 34941.234375 134.634476 9679.938477 142.018021 9629.736328 142.068405 24487.283203 142.086212 228736.671875 150.074219 18809.919922 160.079102 1249883.375 160.096786 877479.9375 161.079086 64799.632812 178.073196 17949.242188 178.089233 92551.171875 178.107391 1344150.25 178.12207 146827.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016355450 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-9(8-17)16-13(14(18)19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,13,15-17H,6,8H2,1H3,(H,18,19) INCHIAUX=MABKNPQKBPKYRR-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355450 SCANS=12423 59.049911 9760.083984 62.626911 6156.444824 69.804283 5846.561035 74.024246 28134.796875 76.07634 12225.025391 86.056099 9088.694336 86.060677 80222.28125 92.553207 25478.314453 108.965134 7020.938965 118.065498 34651.542969 124.044891 6482.012695 128.693375 6419.890625 132.06543 601724.125 132.080765 823353.5 143.073532 7084.138672 144.080811 120410.882812 146.059952 654960.6875 146.098328 7218.23584 160.075745 9283.467773 167.553116 6810.342285 170.060211 41772.613281 188.070511 1771030.25 206.056854 6845.747559 212.655579 6845.776367 217.133255 126366.335938 222.09021 34895.9375 263.138733 524841.25 276.104645 7073.463867 END IONS BEGIN IONS TITLE=CCMSLIB00016355451 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-9(8-17)16-13(14(18)19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,13,15-17H,6,8H2,1H3,(H,18,19) INCHIAUX=MABKNPQKBPKYRR-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1250 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355451 SCANS=12424 52.126659 5120.899414 58.066021 4832.54248 65.267906 4892.98877 69.134804 5121.42041 74.024353 31746.300781 76.076439 11384.998047 84.324562 5085.503906 86.0606 52578.042969 92.550011 23914.300781 114.971008 5552.189453 118.065407 36394.390625 118.179787 5456.878906 123.838417 5536.502441 129.229904 5299.788086 132.06543 467227.59375 132.08075 610846.75 143.07283 6868.949707 144.043518 5711.651367 144.080734 92429.554688 146.059967 537868.6875 146.099503 7936.263672 148.552261 5322.548828 159.076294 6047.802246 160.075424 8438.210938 170.059891 38842.234375 188.070511 1340615.25 188.105499 8778.887695 217.133163 76044.367188 263.138672 373431.84375 273.198151 6361.884277 END IONS BEGIN IONS TITLE=CCMSLIB00016355452 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-9(8-17)16-13(14(18)19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,13,15-17H,6,8H2,1H3,(H,18,19) INCHIAUX=MABKNPQKBPKYRR-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355452 SCANS=12425 58.066021 1897.28186 59.050049 2808.665527 71.31321 1842.733887 71.982849 21666.523438 74.024467 13332.950195 76.076317 7906.792969 79.574577 2567.915283 86.060577 26069.798828 90.977173 7836.276855 92.554024 4762.028809 114.05513 2528.641846 118.065498 13560.581055 119.042267 2155.693115 128.107101 34915.859375 132.06546 238388.640625 132.080795 336238.5 142.122543 4587.660156 143.023605 7822.411621 143.072235 3311.941406 144.080643 40930.390625 146.059982 271611.0625 160.075363 3575.79541 170.059723 16045.450195 188.070496 684196.4375 188.127655 77783.484375 217.133209 23814.408203 222.126953 209865.578125 240.13797 17511.855469 260.463348 2560.480225 263.138611 166035.8125 263.196564 18861.787109 265.311951 2702.657227 END IONS BEGIN IONS TITLE=CCMSLIB00016355453 PEPMASS=263.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-9(8-17)16-13(14(18)19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,13,15-17H,6,8H2,1H3,(H,18,19) INCHIAUX=MABKNPQKBPKYRR-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355453 SCANS=12426 50.965481 5794.061523 59.05014 5478.241699 61.284088 6169.01709 64.016022 6004.196777 64.020889 5426.645996 70.552567 5558.569336 74.024399 39481.964844 76.076401 18678.576172 86.060638 72772.34375 90.037743 16981.798828 92.553574 8789.040039 113.060143 11250.100586 115.07579 10654.15332 117.058243 6726.29541 118.065163 36513.730469 130.065536 9099.081055 132.065445 603311.9375 132.08078 842856.3125 133.101562 38993.980469 133.261917 5988.247559 142.065247 8020.799316 144.080734 125333.960938 146.059967 692630.625 146.09938 49696.765625 160.075775 15732.791016 160.115326 12558.9375 170.059891 40470.847656 188.070496 1814930.5 188.105759 21223.855469 216.579056 6509.028809 217.133423 100926.109375 263.138916 514335.71875 263.211761 20793.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016355454 PEPMASS=285.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C14H18N2O3/c1-9(8-17)16-13(14(18)19)6-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,13,15-17H,6,8H2,1H3,(H,18,19) INCHIAUX=MABKNPQKBPKYRR-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355454 SCANS=12427 51.343319 4255.768555 51.903252 3865.656982 54.39362 5061.623047 57.871429 4518.460938 71.279388 5756.909668 71.982597 10577.033203 72.930267 4892.157227 86.015511 14852.732422 90.976784 12258.888672 92.553787 10481.943359 93.358879 5042.750977 98.058006 15791.05957 110.057869 84887.96875 132.208344 6727.260254 154.047318 1746941.625 154.072906 9619.34668 182.057556 396496.71875 210.052414 393907.8125 222.127563 24806.601562 239.114105 11330.235352 241.129227 6993.306641 267.110321 159179.296875 285.120544 2784914.5 285.185242 14791.888672 END IONS BEGIN IONS TITLE=CCMSLIB00016355455 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-8(7-14)13-11(12(16)17)6-9-2-4-10(15)5-3-9/h2-5,8,11,13-15H,6-7H2,1H3,(H,16,17) INCHIAUX=JDCMJLFLFSIKGU-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355455 SCANS=12428 53.822651 20977.464844 58.065891 33530.691406 58.068569 19635.087891 59.049881 23798.068359 76.072319 38118.285156 76.076424 632935.1875 91.054672 91798.65625 92.550468 84980.617188 95.049507 44386.601562 102.273666 23021.453125 107.049477 55443.546875 119.049294 726182.25 121.06498 160078.09375 123.030884 27823.730469 123.04422 1386123.25 123.052208 28409.701172 134.059494 31746.912109 135.067581 214078.59375 136.075653 1611809.125 136.086395 52976.84375 137.058868 25667.158203 147.043976 1198869.375 147.055832 42197.679688 154.204269 23256.824219 159.080246 44509.363281 165.05452 2671461.5 176.107101 265397.46875 182.080322 141576.859375 194.070374 34876.382812 194.117493 12618525.0 194.146744 67458.921875 194.154343 92158.71875 214.887177 23292.599609 221.399841 24801.289062 222.112564 99005.0 224.444046 24482.884766 240.122787 5460896.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355456 PEPMASS=240.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-8(7-14)13-11(12(16)17)6-9-2-4-10(15)5-3-9/h2-5,8,11,13-15H,6-7H2,1H3,(H,16,17) INCHIAUX=JDCMJLFLFSIKGU-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355456 SCANS=12429 53.822449 108571.453125 58.065868 260612.578125 59.16938 118650.25 65.899727 104034.40625 65.975708 121807.929688 67.920113 109592.0 69.671112 113923.09375 70.748444 112651.851562 76.072189 193137.3125 76.076363 2643567.0 76.642929 112431.101562 80.521172 118433.632812 91.054703 369121.4375 92.55278 417714.21875 95.049347 272534.46875 95.598557 127235.757812 102.870682 127668.859375 107.049477 142897.515625 110.67485 146091.71875 119.049316 3052040.5 121.064789 522671.3125 123.035072 192054.515625 123.044197 5930220.0 123.051117 90952.882812 134.059402 145140.3125 135.06778 1036565.4375 136.075638 7290823.0 136.086227 224966.078125 147.044006 4418844.5 165.054535 10851309.0 176.106659 1460075.125 182.081009 552198.1875 194.117493 56617840.0 194.154373 382648.3125 221.909912 141536.796875 222.091431 175503.109375 222.112106 401076.78125 240.122772 23818520.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355457 PEPMASS=262.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C12H17NO4/c1-8(7-14)13-11(12(16)17)6-9-2-4-10(15)5-3-9/h2-5,8,11,13-15H,6-7H2,1H3,(H,16,17) INCHIAUX=JDCMJLFLFSIKGU-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1463 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355457 SCANS=12430 50.208179 46686.539062 59.23003 45657.246094 66.614159 43015.269531 68.530281 48243.414062 68.681313 39053.878906 86.297333 49305.878906 92.551109 176524.40625 98.057877 193683.78125 124.199783 41398.996094 126.521652 52717.726562 137.754761 48690.621094 194.021973 105032.390625 216.09964 81470.007812 244.070023 82927.0625 244.094116 916631.8125 262.104706 15750774.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355458 PEPMASS=176.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C(=O)O)C(C)C INCHI=InChI=1S/C8H17NO3/c1-5(2)7(8(11)12)9-6(3)4-10/h5-7,9-10H,4H2,1-3H3,(H,11,12) INCHIAUX=KTZDSZCEUKSAHH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch1_P7_A10.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355458 SCANS=12431 55.055271 28407.943359 59.050049 37182.496094 72.077377 18490.902344 72.081543 516993.875 74.742477 7627.619141 86.031113 7393.688477 86.399353 7370.677246 92.549461 18149.501953 92.55529 17258.847656 95.086166 11531.84668 101.156143 9668.292969 101.950233 10692.28418 105.54776 8036.513672 112.112411 158747.515625 114.594627 7658.880371 118.086594 103353.859375 124.584732 9907.772461 125.844116 11416.988281 130.085297 10711.811523 130.096481 16411.376953 130.102631 44751.96875 130.10672 33574.1875 130.122711 6528997.5 130.142822 40887.683594 150.519882 9517.727539 158.117538 41191.542969 176.066116 20511.736328 176.128021 2099787.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355459 PEPMASS=370.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23(25)26/h22,24H,3-21H2,1-2H3,(H,25,26) INCHIAUX=STRLERRCIBVPSY-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355459 SCANS=12432 50.061642 15279.638672 57.070431 55961.148438 58.065701 50851.09375 71.085899 82151.0625 73.886482 15822.50293 85.101357 59895.0625 86.265373 17432.931641 86.554787 23022.457031 90.055389 156817.3125 92.550423 43303.613281 92.555771 22964.060547 124.131737 18616.179688 145.171371 20270.208984 153.350906 20821.601562 177.093048 19225.980469 186.077438 19185.902344 308.559784 18825.630859 324.362091 4002139.0 342.318817 114365.351562 370.367493 4521450.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355460 PEPMASS=370.368 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C23H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-22(2)23(25)26/h22,24H,3-21H2,1-2H3,(H,25,26) INCHIAUX=STRLERRCIBVPSY-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355460 SCANS=12433 55.490318 2053.300537 55.57951 2760.543945 57.070091 8492.606445 57.072571 3766.677979 58.065269 11383.942383 58.36087 2217.405762 59.502361 2351.155762 71.085487 13270.374023 81.436348 2623.354004 85.100899 8906.716797 86.554359 3306.436279 90.055473 22784.107422 92.549568 3249.80835 92.59037 3925.881836 96.254341 2755.995361 111.559486 3095.893066 120.675003 2788.095459 138.743698 2822.302734 248.003891 2966.177246 324.288727 51844.476562 324.33075 19794.855469 324.361908 684024.125 329.321869 7275.318359 339.931183 3442.737793 352.283844 5972.713379 352.321442 5933.400391 370.292419 36351.292969 370.367706 990887.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355461 PEPMASS=455.432 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C26H54N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(25(31)32)21-20-23-30-26(27)28/h24,29H,2-23H2,1H3,(H,31,32)(H4,27,28,30) INCHIAUX=VLHQXSCMSJSJIH-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355461 SCANS=12434 50.5951 60444.167969 50.60215 403376.03125 50.604729 59541.125 60.05455 192118.046875 60.05798 321119.8125 65.376549 35320.789062 67.058998 38097.75 68.92157 31356.009766 70.063271 211435.859375 70.067627 457548.84375 72.078949 75337.484375 72.083267 122964.960938 75.76783 36874.441406 84.613449 37527.371094 89.15184 37613.894531 91.808067 39742.582031 92.549538 82143.078125 92.554909 47854.183594 97.072487 65244.027344 97.078339 102314.945312 98.062218 47745.421875 101.38475 36508.140625 112.081001 95624.65625 112.089523 470279.78125 112.502861 38007.457031 113.07283 61571.210938 114.096336 146985.15625 114.105209 849392.9375 115.034157 70302.953125 116.073227 376658.90625 126.120277 100552.132812 126.130173 687028.5 127.133667 236660.78125 130.089645 72020.75 130.099991 548105.6875 140.08403 54721.253906 146.567123 43811.5 148.044464 68574.328125 158.080765 114934.203125 158.094986 1292268.875 165.133484 43169.074219 175.055069 69135.929688 180.622635 39651.4375 181.886322 47628.269531 202.095261 44932.453125 212.83728 37759.472656 298.347931 89970.195312 310.3461 672781.0625 310.379089 52227.148438 350.377441 2651209.0 352.348877 81160.242188 352.357605 57143.398438 352.393188 3076095.25 368.333466 129898.554688 394.41629 65436.675781 395.399353 122738.375 396.383057 5450823.0 396.436554 97655.109375 409.424072 89011.132812 411.442047 274570.78125 411.489319 45258.21875 416.240448 44375.984375 428.354218 296148.59375 437.417206 125070.25 438.405701 206782.0 455.365051 1022568.5 455.428711 9303792.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355462 PEPMASS=477.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Icosanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C26H54N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-24(25(31)32)21-20-23-30-26(27)28/h24,29H,2-23H2,1H3,(H,31,32)(H4,27,28,30) INCHIAUX=VLHQXSCMSJSJIH-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355462 SCANS=12435 51.04467 8322.935547 51.8932 2168.76123 53.04583 18434.705078 53.582291 2413.738037 54.102539 2208.597656 55.706501 2569.495117 92.04734 2899.630371 92.553017 2932.339844 105.137772 2290.772705 106.652 2995.436035 118.254837 3028.18457 121.571609 2940.722168 138.052795 12786.335938 145.692474 2656.853271 148.432861 2626.780762 152.078903 5852.168945 158.370819 2664.685059 161.67511 3232.058838 162.06369 146976.140625 180.057953 4859.009277 180.074173 137870.375 199.908707 2401.141113 210.087463 3275.386963 217.029953 2871.481934 343.386261 3855.440186 390.371582 7121.247559 402.728607 3166.014648 411.483093 3157.818848 417.381561 73099.890625 418.323364 3082.258545 418.365173 154341.140625 419.367126 3634.056885 435.393402 3606.598877 436.395691 16341.061523 459.402802 158436.5 460.386902 16292.978516 477.358948 8746.742188 477.413513 367890.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016355463 PEPMASS=455.432 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C26H54N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-26(28)30-23-20-21-24(27)25(31)32/h24H,2-23,27H2,1H3,(H,31,32)(H3,28,29,30) INCHIAUX=PPQSWOSLCVAHAG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1211 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355463 SCANS=12436 50.5951 60444.167969 50.60215 403376.03125 50.604729 59541.125 60.05455 192118.046875 60.05798 321119.8125 65.376549 35320.789062 67.058998 38097.75 68.92157 31356.009766 70.063271 211435.859375 70.067627 457548.84375 72.078949 75337.484375 72.083267 122964.960938 75.76783 36874.441406 84.613449 37527.371094 89.15184 37613.894531 91.808067 39742.582031 92.549538 82143.078125 92.554909 47854.183594 97.072487 65244.027344 97.078339 102314.945312 98.062218 47745.421875 101.38475 36508.140625 112.081001 95624.65625 112.089523 470279.78125 112.502861 38007.457031 113.07283 61571.210938 114.096336 146985.15625 114.105209 849392.9375 115.034157 70302.953125 116.073227 376658.90625 126.120277 100552.132812 126.130173 687028.5 127.133667 236660.78125 130.089645 72020.75 130.099991 548105.6875 140.08403 54721.253906 146.567123 43811.5 148.044464 68574.328125 158.080765 114934.203125 158.094986 1292268.875 165.133484 43169.074219 175.055069 69135.929688 180.622635 39651.4375 181.886322 47628.269531 202.095261 44932.453125 212.83728 37759.472656 298.347931 89970.195312 310.3461 672781.0625 310.379089 52227.148438 350.377441 2651209.0 352.348877 81160.242188 352.357605 57143.398438 352.393188 3076095.25 368.333466 129898.554688 394.41629 65436.675781 395.399353 122738.375 396.383057 5450823.0 396.436554 97655.109375 409.424072 89011.132812 411.442047 274570.78125 411.489319 45258.21875 416.240448 44375.984375 428.354218 296148.59375 437.417206 125070.25 438.405701 206782.0 455.365051 1022568.5 455.428711 9303792.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355464 PEPMASS=477.413 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Icosanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C26H54N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-29-26(28)30-23-20-21-24(27)25(31)32/h24H,2-23,27H2,1H3,(H,31,32)(H3,28,29,30) INCHIAUX=PPQSWOSLCVAHAG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1209 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355464 SCANS=12437 51.04467 8322.935547 51.8932 2168.76123 53.04583 18434.705078 53.582291 2413.738037 54.102539 2208.597656 55.706501 2569.495117 92.04734 2899.630371 92.553017 2932.339844 105.137772 2290.772705 106.652 2995.436035 118.254837 3028.18457 121.571609 2940.722168 138.052795 12786.335938 145.692474 2656.853271 148.432861 2626.780762 152.078903 5852.168945 158.370819 2664.685059 161.67511 3232.058838 162.06369 146976.140625 180.057953 4859.009277 180.074173 137870.375 199.908707 2401.141113 210.087463 3275.386963 217.029953 2871.481934 343.386261 3855.440186 390.371582 7121.247559 402.728607 3166.014648 411.483093 3157.818848 417.381561 73099.890625 418.323364 3082.258545 418.365173 154341.140625 419.367126 3634.056885 435.393402 3606.598877 436.395691 16341.061523 459.402802 158436.5 460.386902 16292.978516 477.358948 8746.742188 477.413513 367890.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016355465 PEPMASS=413.374 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22(24(28)29)21-23(25)27/h22,26H,2-21H2,1H3,(H2,25,27)(H,28,29) INCHIAUX=TXFWKRLRNMXENC-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:808 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355465 SCANS=12438 57.071758 20517.492188 60.042931 11861.328125 60.046291 50587.082031 70.067062 37575.972656 71.08326 8683.87793 71.087479 27030.855469 74.025337 11374.37207 83.08712 4536.725098 85.097511 7425.723145 85.103111 29579.539062 85.894997 4182.126953 88.032509 18228.914062 88.035248 63050.949219 88.041206 514205.375 92.547783 9039.275391 92.5541 22573.947266 99.118507 6708.118164 103.343292 4955.827637 116.035728 8476.262695 116.063873 5110.233887 116.072441 62713.96875 133.061996 9918.907227 134.691238 4779.222168 241.757004 4935.539551 298.346619 33966.296875 308.330017 11213.532227 324.363312 9707.732422 350.34021 9994.588867 350.377808 88851.390625 354.336212 808051.6875 366.409424 9928.623047 367.367584 284501.59375 367.412903 136904.203125 368.349915 7679.733398 385.365112 6393.397461 395.399567 69611.640625 396.344086 103403.703125 396.383453 212258.4375 413.371704 1301875.5 413.413696 112314.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016355466 PEPMASS=435.355 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Icosanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-22(24(28)29)21-23(25)27/h22,26H,2-21H2,1H3,(H2,25,27)(H,28,29) INCHIAUX=TXFWKRLRNMXENC-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:827 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355466 SCANS=12439 51.973511 1931.028687 54.28878 2052.261719 60.27412 2315.565186 61.834579 2156.853271 71.122833 2309.576904 75.961327 2375.272461 89.088921 2182.260742 92.553558 8595.582031 114.096848 2581.259277 115.186523 2399.772217 123.721336 2791.620361 138.016022 54307.859375 138.052475 21131.960938 230.86795 3399.255371 332.328094 50489.070312 350.33844 10044.944336 376.318451 62318.761719 390.382935 14380.523438 391.365509 7315.55957 406.73407 2783.862793 409.531006 3018.624756 418.365845 12471.387695 435.34967 237189.765625 436.390259 15841.250977 END IONS BEGIN IONS TITLE=CCMSLIB00016355467 PEPMASS=414.356 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(28)29)21-23(26)27/h22,25H,2-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PIOPYUVHMMKCJG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355467 SCANS=12440 54.706039 27434.136719 55.37471 29049.251953 57.070541 126875.5 60.045029 102226.734375 62.329361 30147.617188 68.39415 31925.666016 70.065872 286220.40625 71.000717 26368.882812 71.069107 49903.472656 71.08625 174174.71875 74.024223 83348.390625 84.081017 31601.023438 85.101547 115118.96875 88.039871 1361905.625 89.043137 40649.109375 92.550293 49560.757812 102.05513 82619.429688 116.034157 92955.539062 116.070908 386635.15625 117.074051 84767.429688 134.04483 161241.09375 134.053436 29723.689453 143.99968 33865.917969 160.070618 35674.6875 161.239304 32554.359375 237.007126 42956.980469 298.343903 36281.847656 299.34906 129977.609375 351.339966 54831.875 351.38089 1001994.4375 354.336121 1454483.375 354.37381 40413.140625 355.339172 504369.6875 368.350525 1199066.625 368.413147 262314.375 396.403473 542889.625 397.386993 1848804.875 414.357513 4987323.0 414.415863 717096.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016355468 PEPMASS=414.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(28)29)21-23(26)27/h22,25H,2-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PIOPYUVHMMKCJG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355468 SCANS=12441 57.070808 22683.302734 60.04525 26712.664062 70.065857 7997.069336 71.086304 22839.451172 74.024277 10247.19043 80.901863 4021.776367 84.04496 5285.013672 85.10154 26154.65625 88.039879 253905.1875 88.044518 4388.547852 91.526352 3642.784424 92.547958 7809.214844 92.554451 13922.276367 99.117081 4714.481445 101.503899 4011.080078 102.055473 26554.208984 102.575073 3391.916992 116.03437 22877.958984 116.070869 14901.52832 123.212303 3692.149902 134.044693 43048.441406 308.331024 3950.781494 351.382446 23014.644531 354.336121 339479.6875 355.337891 27225.667969 368.351501 312708.40625 368.411652 17887.337891 396.402008 12358.796875 397.388763 55126.25 414.357391 1204335.75 414.415131 39064.722656 415.360535 5683.811035 END IONS BEGIN IONS TITLE=CCMSLIB00016355469 PEPMASS=414.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(28)29)21-23(26)27/h22,25H,2-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PIOPYUVHMMKCJG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1183 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355469 SCANS=12442 54.750252 2432.145508 57.03949 2241.474365 57.07085 15227.760742 58.943569 2259.278809 60.04528 24676.484375 70.06559 7921.043945 71.086311 20356.814453 74.024132 8041.23291 78.699867 2218.577637 80.194946 3265.494629 83.956512 2136.216064 84.04451 4056.161621 85.101784 15677.849609 88.039879 231061.234375 88.045174 3769.137695 88.047897 4888.799805 89.043327 12856.553711 92.551537 15429.295898 101.967216 2649.122559 102.055397 12921.069336 116.034103 11602.243164 116.070808 16505.253906 134.04483 20559.242188 146.796448 2320.33374 293.527374 3190.004395 299.349213 3655.454102 308.331848 5376.439941 350.336761 3060.813232 351.342499 3234.855469 351.380371 20670.164062 354.33609 178350.34375 355.295197 4540.038086 355.339539 127210.671875 368.349609 158421.171875 372.796417 2739.618652 396.399414 11144.262695 397.345551 13526.803711 397.391083 40494.671875 414.357513 643311.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355470 PEPMASS=414.357 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C24H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(28)29)21-23(26)27/h22,25H,2-21H2,1H3,(H,26,27)(H,28,29) INCHIAUX=PIOPYUVHMMKCJG-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:4542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355470 SCANS=12443 59.80312 1745.606323 60.045231 2529.52832 60.606819 2049.366455 68.330597 2045.587769 71.086243 4367.615234 85.101677 4113.436035 88.039871 34033.773438 102.055283 3120.641846 116.03405 4797.017578 134.045059 3346.359619 139.019501 2431.756104 217.105988 2337.972168 267.122406 4794.320312 291.230804 2760.871826 300.952454 2697.462646 351.380768 4615.642578 354.336548 36275.898438 368.351257 37091.050781 397.387177 9299.305664 414.357361 136557.484375 414.410767 7007.038574 END IONS BEGIN IONS TITLE=CCMSLIB00016355471 PEPMASS=428.373 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C25H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23(25(29)30)20-21-24(27)28/h23,26H,2-22H2,1H3,(H,27,28)(H,29,30) INCHIAUX=IQDOVGNXZYGLHK-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355471 SCANS=12444 52.712681 1899.829102 57.07061 6012.659668 70.573029 2316.751465 71.08625 4402.474121 84.044998 34753.835938 84.081329 19148.724609 85.079391 2391.762207 85.084534 3838.060547 85.101608 4101.302734 88.022263 6776.025391 92.5495 6133.743652 92.554573 3345.782471 98.060402 30412.226562 102.055183 6129.660645 112.532188 2361.768311 116.07132 3275.386963 130.049896 78879.257812 130.086334 13469.959961 131.053055 5881.788574 148.042847 5324.644531 148.060638 5742.550293 154.196228 2845.326172 298.349121 3171.312012 336.362823 4035.625244 364.357452 21138.472656 365.359344 7481.001465 365.397369 22589.287109 368.334106 14677.398438 369.354218 3042.000488 382.367218 110947.09375 410.360474 14755.296875 411.363007 14721.355469 411.40979 36022.558594 428.37265 323870.1875 428.427643 26476.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016355472 PEPMASS=427.39 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23(25(29)30)20-21-24(26)28/h23,27H,2-22H2,1H3,(H2,26,28)(H,29,30) INCHIAUX=YEZUXWWEGPAQAZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355472 SCANS=12445 55.06184 6128.974609 56.782291 6364.692383 57.068371 5664.073242 57.070808 50340.199219 57.809422 7410.986328 59.24736 5307.712402 61.88686 6244.306152 65.877907 6370.867676 67.753372 6876.010742 70.065872 17557.845703 71.08638 64402.1875 71.855438 6032.678223 77.979973 6411.180664 84.045013 565152.75 84.048897 7844.387695 84.081337 71574.070312 85.028969 28325.326172 85.101768 53576.847656 88.039391 8222.305664 92.550797 33619.671875 92.555992 10168.910156 93.224571 5928.071289 95.194077 6621.908691 98.053864 9215.524414 98.060478 505647.46875 102.055412 87734.765625 106.844902 8159.911621 112.039597 10851.238281 130.049881 3222366.25 130.069778 18962.107422 130.086441 63804.984375 163.626022 7002.281738 171.010178 8151.287598 202.283096 7414.133789 280.935089 7220.958496 298.347015 97292.5 336.362671 61395.980469 364.356506 1237050.75 364.393524 83938.234375 368.352112 74218.078125 381.38327 490258.46875 382.365234 20983.398438 409.41214 13969.239258 410.36142 2450951.25 427.388214 3826036.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355473 PEPMASS=427.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23(25(29)30)20-21-24(26)28/h23,27H,2-22H2,1H3,(H2,26,28)(H,29,30) INCHIAUX=YEZUXWWEGPAQAZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1142 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355473 SCANS=12446 56.315689 2129.734375 57.070671 2124.252686 70.065804 4080.841553 71.085983 3055.146484 75.09304 2553.569824 84.045052 20664.478516 84.081444 19292.058594 92.553574 11298.976562 98.06057 15766.291016 99.735229 2242.327148 104.294289 2212.614014 130.049866 85801.789062 130.086472 17005.505859 130.505753 2326.271484 209.152481 2610.228516 237.009628 4639.159668 298.345673 3718.131104 350.615173 2507.612549 364.355988 33469.65625 364.394196 16659.826172 376.503815 2439.875977 381.382599 11319.828125 382.401978 4698.271484 409.414856 5790.993652 410.361298 55128.007812 410.400391 35302.769531 427.381287 102507.40625 427.432037 23105.617188 453.865692 2931.565186 END IONS BEGIN IONS TITLE=CCMSLIB00016355474 PEPMASS=427.39 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23(25(29)30)20-21-24(26)28/h23,27H,2-22H2,1H3,(H2,26,28)(H,29,30) INCHIAUX=YEZUXWWEGPAQAZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355474 SCANS=12447 51.127899 2868.554199 52.848339 2836.217529 57.070671 8744.62793 60.056351 3324.143311 63.607498 2840.29834 70.065903 7975.124023 71.086243 9261.796875 84.045082 35316.378906 84.081444 221748.84375 84.085709 3667.826172 85.101921 5611.656738 86.096992 4506.010254 92.551086 15647.945312 98.060593 36211.570312 98.096733 3805.335449 102.055458 9043.588867 112.075958 11312.371094 114.102821 5011.300781 126.127037 4446.588867 130.049988 156587.90625 130.086319 155933.5 130.094788 4025.359131 133.101028 7656.446289 135.258926 3520.580078 142.158951 14786.386719 143.162704 3820.875 158.092789 5674.468262 195.025238 3747.488037 231.764008 3519.689697 270.386444 3582.259033 271.017639 4123.140625 282.31543 27985.759766 298.346588 24558.953125 322.346466 9200.571289 324.361725 8426.791992 350.378021 15856.017578 364.355316 54910.035156 364.394348 248961.671875 368.352753 40530.292969 377.387085 5143.021973 381.383118 24647.210938 381.426605 7420.508301 382.363037 4018.576416 382.406006 24071.480469 409.415009 39737.355469 410.403412 426565.6875 427.38269 144879.671875 427.425385 349539.15625 450.129181 3699.967041 END IONS BEGIN IONS TITLE=CCMSLIB00016355475 PEPMASS=427.391 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23(25(29)30)20-21-24(26)28/h23,27H,2-22H2,1H3,(H2,26,28)(H,29,30) INCHIAUX=YEZUXWWEGPAQAZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1268 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355475 SCANS=12448 57.070641 3297.768799 65.306023 2212.405518 70.065643 3675.644287 71.086029 6614.350098 84.044937 13005.051758 84.08139 192081.25 85.101547 3431.876953 86.096733 2987.870361 92.552292 5219.355957 98.060379 17503.947266 98.096848 3824.88623 112.076157 7198.537598 114.10247 4753.501465 125.678886 3049.59082 126.127998 9348.182617 130.049835 96921.28125 130.086288 138078.3125 130.095413 4139.353027 133.101059 10415.548828 152.050766 2843.774658 158.092758 5338.83252 193.348831 2793.33374 217.168381 3269.361084 220.997101 3466.227539 282.312164 4762.467285 298.230133 2833.342041 298.346008 21449.748047 322.346405 12904.987305 324.362152 10773.833984 348.394653 3064.99292 364.355438 29073.646484 364.393768 232224.3125 368.350983 27182.3125 381.382477 13608.838867 382.404114 30896.091797 391.406158 3248.199463 409.415253 35442.824219 410.402161 363263.8125 427.381042 65214.691406 427.433044 378641.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016355476 PEPMASS=449.371 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23(25(29)30)20-21-24(26)28/h23,27H,2-22H2,1H3,(H2,26,28)(H,29,30) INCHIAUX=YEZUXWWEGPAQAZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355476 SCANS=12449 51.304241 2410.553467 80.931976 2430.848877 92.549271 7685.530762 92.555496 5676.505371 124.037163 15067.234375 134.986725 2821.947754 152.031036 8192.992188 261.190613 6451.556641 358.446198 2723.330811 391.387909 17580.476562 404.395599 4683.424316 431.36026 233034.453125 432.344971 61853.390625 447.387939 8945.112305 449.366211 179514.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016355477 PEPMASS=449.371 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C25H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23(25(29)30)20-21-24(26)28/h23,27H,2-22H2,1H3,(H2,26,28)(H,29,30) INCHIAUX=YEZUXWWEGPAQAZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1153 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355477 SCANS=12450 50.14587 2042.196655 54.72604 2151.477295 63.6665 2772.206543 64.019524 2011.050903 64.617661 2051.720459 69.83445 2288.811523 72.826637 2184.155029 92.5522 2990.856445 104.522926 2614.630615 124.037086 14331.327148 126.082558 2250.821289 146.159561 2613.532715 152.031723 6986.925293 166.980194 2232.596924 188.101013 2583.425781 389.234558 2694.477051 431.300049 4919.497559 431.360352 172200.9375 431.44809 3598.900391 432.344757 35081.246094 449.364868 90932.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016355478 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)25/h23H,2-21H2,1H3,(H,24,25) INCHIAUX=AUNCYGBBNWPXAY-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355478 SCANS=12451 54.971008 73880.9375 57.07085 667860.125 62.69128 111110.140625 64.732277 92314.6875 71.086327 733469.3125 76.040024 1582456.125 76.971062 90241.828125 77.013268 90447.992188 85.101753 778173.375 86.280098 95175.132812 89.086441 108666.5 90.537643 106585.804688 92.553864 113051.28125 102.528084 84734.203125 128.024872 93189.664062 194.131989 99332.679688 268.206146 95860.78125 310.346497 5072075.0 323.781403 96311.875 356.351868 30990236.0 364.787079 114875.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016355479 PEPMASS=356.352 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCC(=O)O INCHI=InChI=1S/C22H45NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-22(24)25/h23H,2-21H2,1H3,(H,24,25) INCHIAUX=AUNCYGBBNWPXAY-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355479 SCANS=12452 50.845139 1807.085327 57.07077 25638.376953 58.120251 2394.705811 66.663193 1915.175903 69.90564 1999.470703 71.086304 23451.109375 76.040031 48631.753906 82.446068 2828.839844 85.101913 20397.359375 89.086594 4361.859375 92.553749 12658.754883 181.408203 2422.139404 195.076401 2142.151123 264.863708 2336.334473 310.346436 160635.796875 356.261353 7368.903809 356.351868 969457.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355480 PEPMASS=455.42 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H54N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-25(30)29-26(24(2)3)27(31)32/h24,26,28H,4-23H2,1-3H3,(H,29,30)(H,31,32)/t26-/m0/s1 INCHIAUX=DVUXLGBOMPQHCT-SANMLTNESA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355480 SCANS=12453 50.595982 5547.149902 50.599499 6806.212402 50.602009 113416.953125 52.442982 2655.232178 57.07093 4746.780762 58.55328 2805.184326 71.086456 3818.474854 72.081543 37904.320312 74.071114 2738.078613 75.354782 2583.111328 82.946533 2807.347412 85.101562 7455.275879 92.552147 15647.978516 97.101303 5247.557617 100.076073 4099.993652 113.852531 4909.994141 115.032516 7183.97998 118.086472 56589.730469 126.127998 5890.863281 129.102432 19839.429688 157.096832 3282.605957 175.053406 8540.327148 175.10791 4475.148438 191.792191 3102.422852 195.208878 3252.796387 213.761063 3497.531494 230.309631 3629.086914 251.748611 3529.630615 310.272278 17834.519531 310.346466 2592868.75 310.404205 9621.037109 310.421722 16595.794922 310.463287 6238.563477 311.191803 3103.610107 311.349304 9009.646484 350.379089 11046.739258 350.589783 3572.641602 356.34967 3902.990234 368.334412 5925.848145 396.382843 53505.550781 397.386292 4816.00293 409.413727 23296.820312 455.250763 3175.630859 455.367157 107758.359375 455.420441 2047867.5 456.420624 6918.871582 END IONS BEGIN IONS TITLE=CCMSLIB00016355481 PEPMASS=455.421 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C27H54N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-23-25(30)29-26(24(2)3)27(31)32/h24,26,28H,4-23H2,1-3H3,(H,29,30)(H,31,32)/t26-/m0/s1 INCHIAUX=DVUXLGBOMPQHCT-SANMLTNESA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355481 SCANS=12454 50.60202 623148.25 50.603569 302457.3125 60.056511 869996.3125 70.065887 1162480.25 72.081253 592043.875 72.084908 141701.578125 86.615509 137405.203125 88.238708 133569.828125 92.552513 287080.6875 99.292839 149853.40625 107.632233 158726.546875 112.08757 825435.9375 113.071663 162720.625 114.102913 1622252.375 114.109993 267201.96875 116.071007 707389.8125 118.086319 429375.25 125.254097 149782.4375 129.102341 229716.34375 130.097427 1189232.125 158.092392 2000175.25 170.028595 162540.984375 310.346405 23177724.0 350.377747 4598599.5 352.393555 4724009.0 352.437225 248013.0625 392.58136 167989.109375 396.32962 326492.21875 396.38327 9636655.0 396.437958 193530.21875 397.386871 246574.046875 409.419312 273560.71875 411.441071 365711.8125 437.422272 292558.0625 455.424011 31472568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355482 PEPMASS=436.389 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C26H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-25(26(30)31)21-24-22-27-23-29-24/h22-23,25,28H,2-21H2,1H3,(H,27,29)(H,30,31) INCHIAUX=LTOLSFRNSIRYAN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355482 SCANS=12455 58.939751 228040.375 59.369141 227414.484375 61.31765 263296.5 79.395058 251112.171875 83.060997 10199595.0 83.065437 428273.84375 92.549583 1257911.625 95.06076 2850232.25 97.59388 292104.5625 101.052719 299215.25 103.105011 307503.3125 109.063217 350981.03125 109.094383 306695.8125 110.071648 2836265.75 124.087059 4017991.0 239.648697 289148.4375 250.016998 276277.53125 251.927826 342770.125 274.513519 288341.1875 296.330902 763443.0625 310.345642 386647.34375 350.096771 354075.9375 353.459442 307529.125 353.996094 300642.625 369.018616 320566.625 390.383728 111205376.0 392.399353 10387397.0 418.376648 474027.78125 436.389404 77081168.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355483 PEPMASS=436.39 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C26H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-25(26(30)31)21-24-22-27-23-29-24/h22-23,25,28H,2-21H2,1H3,(H,27,29)(H,30,31) INCHIAUX=LTOLSFRNSIRYAN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355483 SCANS=12456 64.346321 11289.012695 67.24189 10778.396484 68.713173 8642.772461 68.805901 9946.832031 71.085678 11440.551758 71.78627 8923.422852 74.205353 10954.337891 83.060989 990643.625 83.065567 49897.800781 83.06781 37615.6875 92.551849 61667.484375 93.044548 14401.078125 95.060883 309351.9375 97.593323 15861.270508 109.063179 25477.273438 109.094643 12866.84375 110.071587 306318.96875 111.054893 20300.757812 112.086777 14008.331055 122.808212 11587.474609 124.087029 393324.0 139.050018 21327.246094 156.075729 18519.669922 296.330933 78327.304688 298.347961 26722.119141 308.330688 25326.974609 310.345734 65747.5 325.700562 13127.03418 373.355957 17195.496094 377.324432 24684.683594 390.218018 20276.402344 390.278168 75544.554688 390.299316 44485.933594 390.383667 10836250.0 390.467377 72533.703125 390.488464 82877.492188 390.518066 25501.1875 390.547638 16019.026367 392.399475 1136245.5 400.367676 12648.799805 418.379974 58127.871094 436.265778 50612.152344 436.389465 8319209.5 436.487061 45108.308594 436.512482 49257.902344 436.550598 20055.677734 END IONS BEGIN IONS TITLE=CCMSLIB00016355484 PEPMASS=436.39 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C26H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-25(26(30)31)21-24-22-27-23-29-24/h22-23,25,28H,2-21H2,1H3,(H,27,29)(H,30,31) INCHIAUX=LTOLSFRNSIRYAN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:4533 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355484 SCANS=12457 55.8806 2443.291748 61.301159 2384.833984 62.32021 2016.20752 63.90028 2432.404053 71.086037 4056.606934 83.061073 31743.740234 92.55159 13000.314453 95.060669 8102.555176 110.071503 11615.112305 117.317848 2703.868164 117.928177 3067.510986 124.086792 10712.712891 149.012436 3850.457031 149.023376 36727.191406 167.034012 9081.500977 171.822769 2508.223633 200.335129 2597.465576 206.9664 2689.54541 310.343994 2965.649658 390.383789 358682.15625 392.399536 32438.179688 436.389404 275467.40625 450.256195 2687.517822 END IONS BEGIN IONS TITLE=CCMSLIB00016355485 PEPMASS=458.371 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C26H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-25(26(30)31)21-24-22-27-23-29-24/h22-23,25,28H,2-21H2,1H3,(H,27,29)(H,30,31) INCHIAUX=LTOLSFRNSIRYAN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1187 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355485 SCANS=12458 50.927479 9475.75 50.930019 86305.929688 59.06142 3435.973389 70.487213 3179.133057 72.845413 3534.928467 84.148697 3795.752441 92.550758 11929.183594 105.04274 5379.768066 110.071243 4788.748535 114.59108 9427.421875 117.042526 89393.6875 132.053177 102144.726562 133.037201 73275.484375 133.060944 35367.332031 134.069031 9364.741211 135.161057 3915.291748 161.031815 6527.924316 163.148849 3873.773193 206.646622 3827.864502 294.251648 3972.192139 332.328979 30110.927734 338.56189 5158.853027 350.33551 4871.07373 376.317535 15034.751953 379.565125 5175.091797 398.299377 21030.298828 399.390717 5398.818848 412.365845 25138.441406 414.379425 27249.882812 440.360321 36717.675781 458.371185 1697059.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355486 PEPMASS=398.345 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C24H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-23-20-22-27-24(23)26/h23,25H,2-22H2,1H3/t23-/m0/s1 INCHIAUX=LVUSAHUPLZQILS-QHCPKHFHSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:309 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355486 SCANS=12459 51.016331 14444.75 52.820251 10646.378906 56.050331 37196.917969 57.070839 17831.269531 63.011379 15823.902344 65.99929 15764.602539 68.223213 13752.863281 71.08638 28928.470703 71.474274 15515.422852 73.011337 14394.380859 74.587669 12152.417969 85.102013 29176.041016 90.037712 196607.96875 92.550034 30061.048828 92.554787 18206.554688 92.586357 22807.828125 104.053307 137421.234375 118.032593 54926.640625 122.204117 13513.889648 126.703651 13951.679688 134.973358 15313.852539 150.230743 15832.881836 157.090927 14653.514648 204.721985 20097.509766 214.463333 16026.160156 324.36676 17122.640625 336.362091 378076.53125 352.393524 622432.25 352.43811 19983.527344 360.799408 16304.741211 367.82959 16037.195312 370.349762 6273883.0 370.44577 37548.554688 380.332397 98889.367188 398.344482 2968198.5 398.398224 704932.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355487 PEPMASS=398.345 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C24H47NOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25-23-20-22-27-24(23)26/h23,25H,2-22H2,1H3/t23-/m0/s1 INCHIAUX=LVUSAHUPLZQILS-QHCPKHFHSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:4795 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355487 SCANS=12460 55.863449 1885.765869 74.569923 2104.330078 90.037773 11066.84375 104.053177 7792.645508 278.998199 2570.937988 336.36203 17527.990234 352.392334 61806.601562 354.64621 2604.282959 370.349762 305283.84375 378.980621 2697.926514 380.334625 3573.292969 398.344208 117272.59375 398.395538 70830.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016355488 PEPMASS=412.414 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H53NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(26(28)29)24(3)5-2/h24-25,27H,4-23H2,1-3H3,(H,28,29)/t24-,25-/m0/s1 INCHIAUX=QWAIGGHSTKWVQH-DQEYMECFSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355488 SCANS=12461 50.071129 10369.691406 57.070702 32623.574219 57.364811 10726.630859 60.40102 9570.158203 69.070938 26700.203125 71.086273 37758.609375 77.392159 10335.232422 85.101852 40718.046875 86.097054 308098.53125 87.953796 11842.65918 88.16169 13363.69043 91.600304 22113.056641 92.552696 20249.171875 100.112587 120042.101562 103.101357 12117.765625 104.0532 15612.314453 113.059914 17560.757812 132.102081 56644.449219 156.395157 11522.873047 168.097748 15105.946289 189.94519 13117.735352 213.011337 29096.166016 229.004684 14193.657227 245.001114 27787.660156 256.999237 54776.0625 291.843231 13486.868164 298.348328 15063.662109 324.362579 15631.96582 338.377777 19154.457031 345.265442 11945.992188 366.313049 62228.679688 366.409149 9339786.0 367.409332 20807.763672 384.365875 107974.554688 402.580505 12711.610352 412.299957 53050.789062 412.320953 26195.423828 412.367767 298583.15625 412.414398 8166959.0 412.505981 47004.941406 412.52832 58959.183594 434.978088 14047.926758 END IONS BEGIN IONS TITLE=CCMSLIB00016355489 PEPMASS=412.414 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C26H53NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-25(26(28)29)24(3)5-2/h24-25,27H,4-23H2,1-3H3,(H,28,29)/t24-,25-/m0/s1 INCHIAUX=QWAIGGHSTKWVQH-DQEYMECFSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355489 SCANS=12462 52.27409 7477.849609 57.247978 7358.592285 64.529221 7770.96582 65.100143 8873.814453 69.069763 11589.71875 71.084953 8773.683594 74.979141 8478.828125 86.095367 53399.945312 88.190323 10340.666992 92.551849 59637.082031 100.111122 17450.539062 132.100555 12196.165039 248.652283 9600.649414 353.350769 23310.537109 366.408997 2210649.0 367.368042 35765.46875 367.410034 10744.810547 394.372253 12790.277344 412.295868 23299.794922 412.415253 1791581.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355490 PEPMASS=427.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C26H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28-24-21-19-22-25(27)26(29)30/h25,28H,2-24,27H2,1H3,(H,29,30) INCHIAUX=ZCDPCLPQGXFNDZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355490 SCANS=12463 53.40604 12113.416992 56.05035 18268.71875 57.07061 56738.628906 62.647202 11889.902344 70.065857 49033.984375 71.08622 60155.761719 79.495598 15575.538086 81.096046 16271.082031 84.045013 409301.53125 84.081413 1314398.875 84.085632 18181.138672 85.02903 32874.003906 85.101639 45689.367188 86.09713 14881.481445 92.551338 20001.490234 98.060463 430094.0625 98.096741 40874.867188 100.091202 12746.46582 102.055168 115628.226562 112.075981 55638.0 113.059662 16633.916016 114.103027 21926.339844 116.07048 21737.691406 130.049927 2580563.25 130.086304 918489.75 130.094406 24279.955078 133.101578 24263.378906 150.691147 13526.976562 158.092392 32944.453125 159.141266 14738.935547 282.315308 579332.4375 298.346802 208575.5 322.348297 33530.308594 324.360046 21672.068359 336.361725 46152.097656 350.377655 33354.820312 364.355682 763584.25 364.394012 1777461.5 367.200989 17196.921875 368.352051 173976.6875 381.383759 397507.84375 381.427856 59975.5 382.406097 125755.21875 391.407898 27475.103516 409.414673 265410.71875 410.360168 1243954.625 410.399689 2729075.0 427.388885 2824437.75 427.43045 1776302.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355491 PEPMASS=427.426 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C26H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28-24-21-19-22-25(27)26(29)30/h25,28H,2-24,27H2,1H3,(H,29,30) INCHIAUX=ZCDPCLPQGXFNDZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355491 SCANS=12464 54.138699 2293.955566 56.050282 5911.584961 57.070679 8679.592773 58.791592 2677.070312 60.056332 10573.400391 69.070282 2904.636963 70.065857 21443.236328 71.009232 2805.659668 71.086189 10627.023438 72.081512 4325.54834 73.022423 3592.245605 84.045036 5788.70166 84.06414 3347.711426 84.081383 662156.5625 85.065193 7234.90332 85.101723 6332.675781 86.097092 15689.954102 92.55381 4562.375 95.049568 4155.020508 98.060417 8625.662109 98.096733 11835.503906 102.597511 3547.190918 112.076103 22477.783203 112.087273 13277.285156 113.060089 5000.197754 114.102707 23907.564453 116.07058 14522.324219 116.20752 2901.846924 119.095177 3226.612305 127.42485 2755.471191 130.049927 29501.107422 130.086304 545948.5625 130.09552 16031.310547 133.10144 3642.272217 133.888489 2818.188721 135.305939 2961.138428 153.026779 3006.82666 158.092255 31956.300781 160.876678 3022.380615 170.239746 2955.476318 298.346405 85738.070312 312.363037 7631.837891 322.346222 52470.851562 324.362305 56527.152344 337.471741 3285.18042 350.378967 18480.701172 364.356995 16870.740234 364.39328 717765.8125 366.408417 15616.574219 367.370117 3764.798828 368.352112 103158.539062 377.38797 6986.675781 381.383392 5143.37207 382.403748 108396.804688 391.40564 12112.69043 392.388641 4912.854004 396.380707 4618.723633 409.41629 100826.03125 410.3992 1219145.0 427.427521 1303277.25 428.432953 3810.162354 END IONS BEGIN IONS TITLE=CCMSLIB00016355492 PEPMASS=449.407 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C26H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-28-24-21-19-22-25(27)26(29)30/h25,28H,2-24,27H2,1H3,(H,29,30) INCHIAUX=ZCDPCLPQGXFNDZ-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355492 SCANS=12465 62.31097 2715.642334 67.796539 2268.54248 74.474823 2662.228516 88.087677 2452.973145 92.550552 14290.961914 112.661217 2607.02124 135.899261 2619.85791 138.052826 5157.471191 146.137894 2527.363037 152.068085 27518.138672 158.128662 5584.635254 162.063919 4688.329102 174.112167 5804.216797 180.074875 3741.989746 261.191895 68814.296875 329.176208 4332.416504 334.311096 3547.216309 390.334198 6217.47168 391.386871 6798.985352 403.351868 14381.03418 405.364105 6073.655273 408.320526 2932.984619 431.357269 12511.589844 432.384064 4660.641602 449.408569 468127.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016355493 PEPMASS=427.425 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C26H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-28-25(26(29)30)22-19-20-23-27/h25,28H,2-24,27H2,1H3,(H,29,30) INCHIAUX=FCWSVNCAVOXRRK-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355493 SCANS=12466 53.40604 12113.416992 56.05035 18268.71875 57.07061 56738.628906 62.647202 11889.902344 70.065857 49033.984375 71.08622 60155.761719 79.495598 15575.538086 81.096046 16271.082031 84.045013 409301.53125 84.081413 1314398.875 84.085632 18181.138672 85.02903 32874.003906 85.101639 45689.367188 86.09713 14881.481445 92.551338 20001.490234 98.060463 430094.0625 98.096741 40874.867188 100.091202 12746.46582 102.055168 115628.226562 112.075981 55638.0 113.059662 16633.916016 114.103027 21926.339844 116.07048 21737.691406 130.049927 2580563.25 130.086304 918489.75 130.094406 24279.955078 133.101578 24263.378906 150.691147 13526.976562 158.092392 32944.453125 159.141266 14738.935547 282.315308 579332.4375 298.346802 208575.5 322.348297 33530.308594 324.360046 21672.068359 336.361725 46152.097656 350.377655 33354.820312 364.355682 763584.25 364.394012 1777461.5 367.200989 17196.921875 368.352051 173976.6875 381.383759 397507.84375 381.427856 59975.5 382.406097 125755.21875 391.407898 27475.103516 409.414673 265410.71875 410.360168 1243954.625 410.399689 2729075.0 427.388885 2824437.75 427.43045 1776302.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355494 PEPMASS=427.426 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C26H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-28-25(26(29)30)22-19-20-23-27/h25,28H,2-24,27H2,1H3,(H,29,30) INCHIAUX=FCWSVNCAVOXRRK-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355494 SCANS=12467 54.138699 2293.955566 56.050282 5911.584961 57.070679 8679.592773 58.791592 2677.070312 60.056332 10573.400391 69.070282 2904.636963 70.065857 21443.236328 71.009232 2805.659668 71.086189 10627.023438 72.081512 4325.54834 73.022423 3592.245605 84.045036 5788.70166 84.06414 3347.711426 84.081383 662156.5625 85.065193 7234.90332 85.101723 6332.675781 86.097092 15689.954102 92.55381 4562.375 95.049568 4155.020508 98.060417 8625.662109 98.096733 11835.503906 102.597511 3547.190918 112.076103 22477.783203 112.087273 13277.285156 113.060089 5000.197754 114.102707 23907.564453 116.07058 14522.324219 116.20752 2901.846924 119.095177 3226.612305 127.42485 2755.471191 130.049927 29501.107422 130.086304 545948.5625 130.09552 16031.310547 133.10144 3642.272217 133.888489 2818.188721 135.305939 2961.138428 153.026779 3006.82666 158.092255 31956.300781 160.876678 3022.380615 170.239746 2955.476318 298.346405 85738.070312 312.363037 7631.837891 322.346222 52470.851562 324.362305 56527.152344 337.471741 3285.18042 350.378967 18480.701172 364.356995 16870.740234 364.39328 717765.8125 366.408417 15616.574219 367.370117 3764.798828 368.352112 103158.539062 377.38797 6986.675781 381.383392 5143.37207 382.403748 108396.804688 391.40564 12112.69043 392.388641 4912.854004 396.380707 4618.723633 409.41629 100826.03125 410.3992 1219145.0 427.427521 1303277.25 428.432953 3810.162354 END IONS BEGIN IONS TITLE=CCMSLIB00016355495 PEPMASS=449.407 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C26H54N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-28-25(26(29)30)22-19-20-23-27/h25,28H,2-24,27H2,1H3,(H,29,30) INCHIAUX=FCWSVNCAVOXRRK-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1208 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355495 SCANS=12468 62.31097 2715.642334 67.796539 2268.54248 74.474823 2662.228516 88.087677 2452.973145 92.550552 14290.961914 112.661217 2607.02124 135.899261 2619.85791 138.052826 5157.471191 146.137894 2527.363037 152.068085 27518.138672 158.128662 5584.635254 162.063919 4688.329102 174.112167 5804.216797 180.074875 3741.989746 261.191895 68814.296875 329.176208 4332.416504 334.311096 3547.216309 390.334198 6217.47168 391.386871 6798.985352 403.351868 14381.03418 405.364105 6073.655273 408.320526 2932.984619 431.357269 12511.589844 432.384064 4660.641602 449.408569 468127.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016355496 PEPMASS=430.371 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Icosanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C25H51NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25(27)28)21-23-29-2/h24,26H,3-23H2,1-2H3,(H,27,28)/t24-/m0/s1 INCHIAUX=HQLZLEKKLWGWDP-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:204 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355496 SCANS=12469 53.245022 4265.136719 53.37764 3589.762207 56.04995 18668.916016 56.05233 4479.336426 57.07074 25201.226562 58.873482 4796.952148 68.57296 5081.23291 71.086319 27493.716797 73.011299 23361.443359 74.218674 5889.316406 85.101837 25143.332031 88.022018 4778.71582 90.037781 120452.289062 100.02166 20740.044922 104.053146 67334.148438 107.590279 5957.24707 114.0373 7205.62207 118.031883 22257.990234 132.04744 27723.796875 133.031433 8978.705078 150.058655 25161.958984 162.257004 4570.686523 216.599838 5228.23291 218.597229 5039.314453 260.06012 5183.105469 298.346527 22444.292969 324.363007 11666.249023 336.361755 198559.765625 336.403076 8442.188477 337.363251 8242.397461 370.34967 2420285.75 370.445526 16771.019531 380.334045 102995.453125 396.381622 16262.0 398.343658 23140.128906 399.85144 7332.164551 412.358337 17208.923828 429.355438 5799.442383 429.86438 16702.896484 430.370819 2809723.25 430.490692 17759.263672 431.37323 11730.758789 441.49649 5844.524902 END IONS BEGIN IONS TITLE=CCMSLIB00016355497 PEPMASS=430.371 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Icosanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C25H51NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25(27)28)21-23-29-2/h24,26H,3-23H2,1-2H3,(H,27,28)/t24-/m0/s1 INCHIAUX=HQLZLEKKLWGWDP-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355497 SCANS=12470 53.824619 6273.970703 56.050152 14741.81543 57.070702 7578.687012 57.201141 6678.469238 60.049011 5604.588379 61.011471 22496.873047 65.716331 6215.007812 70.065773 14648.005859 71.086594 7688.041016 81.563278 6983.658691 85.102043 12016.446289 87.026947 32374.498047 90.037323 17786.041016 91.008797 6557.675293 92.553001 41234.5625 98.639748 6232.126953 102.055367 8432.150391 104.053307 40654.898438 107.591057 10553.395508 133.017059 11450.170898 133.031784 716299.9375 150.058487 27346.070312 213.083298 7960.034668 298.345764 9568.341797 336.330658 11689.018555 336.361877 632778.0 353.723572 7252.288574 370.34967 372075.78125 370.396912 12916.81543 380.334442 17385.367188 382.367249 120315.140625 384.365448 701344.625 405.8974 7956.973145 430.371155 2374449.75 430.49173 11793.038086 END IONS BEGIN IONS TITLE=CCMSLIB00016355498 PEPMASS=430.371 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Icosanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C25H51NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25(27)28)21-23-29-2/h24,26H,3-23H2,1-2H3,(H,27,28)/t24-/m0/s1 INCHIAUX=HQLZLEKKLWGWDP-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355498 SCANS=12471 60.513802 16158.569336 61.01136 85289.34375 67.053223 23625.748047 70.065712 47941.308594 71.086258 27681.386719 79.310226 27034.787109 85.028976 27468.693359 85.101608 23697.310547 87.026848 137553.484375 92.550438 27146.333984 94.32782 20473.429688 99.578331 21321.451172 102.055771 31303.140625 103.366127 20028.511719 104.053123 77373.117188 105.037231 30368.359375 118.06897 24088.544922 133.016998 29894.390625 133.031754 2286774.75 150.058319 73303.664062 196.382919 19849.902344 207.758362 24203.105469 229.689819 21400.355469 301.576996 21474.578125 336.361908 1849544.25 348.082336 20053.109375 370.349182 88854.1875 382.367615 400284.375 384.365234 2019353.125 430.37085 6682870.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355499 PEPMASS=430.371 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Icosanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C25H51NO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26-24(25(27)28)21-23-29-2/h24,26H,3-23H2,1-2H3,(H,27,28)/t24-/m0/s1 INCHIAUX=HQLZLEKKLWGWDP-DEOSSOPVSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1060 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355499 SCANS=12472 56.050289 2496.461182 57.070648 3793.940918 61.011509 12784.40625 62.716381 2340.541992 62.982521 2573.799072 70.065666 7967.979492 71.086143 5360.027344 74.717567 2806.877197 75.788712 2479.351807 85.101868 3012.302734 87.026787 19061.712891 88.039909 2988.203857 92.549133 3885.656494 92.554153 3271.125977 101.598 2625.533691 102.055367 6464.170898 104.053413 13981.378906 105.037308 6795.914551 132.454346 2724.416748 133.031784 347943.40625 150.058197 7056.080566 162.182968 3083.812744 186.089203 3014.597412 293.343201 2934.126221 298.347595 4926.727051 336.361908 284986.4375 370.349213 18930.267578 382.367432 63865.410156 384.365417 297786.21875 430.371002 942976.0 431.373505 4390.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016355500 PEPMASS=413.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(25(28)29)21-20-22-26/h24,27H,2-23,26H2,1H3,(H,28,29) INCHIAUX=KULKDHGHTJYJJS-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355500 SCANS=12473 53.521709 5194.90332 56.719521 4861.086914 58.903469 5574.65918 69.716438 5109.84082 70.06588 303573.5625 70.069298 15894.655273 71.085876 12757.959961 83.813187 5969.42334 84.080566 18665.044922 85.10128 12851.444336 88.039772 28423.980469 88.967041 4958.648438 92.551552 21300.185547 104.052277 21314.224609 105.056129 6212.578613 105.846878 5330.34082 115.086128 9050.5 116.070824 487675.03125 116.07888 13893.292969 240.034027 5730.969727 298.346283 189090.796875 300.860596 6379.107422 350.377472 791540.125 354.335938 36262.828125 367.369934 8953.567383 367.41214 86714.273438 367.454559 10267.397461 368.389099 8560.883789 377.384827 5723.508789 385.368835 109387.648438 395.345001 10254.912109 395.398956 436554.71875 396.275238 8680.852539 396.383209 1512022.125 397.383789 7673.889648 413.364502 165366.34375 413.41095 642206.4375 414.356812 7916.473633 END IONS BEGIN IONS TITLE=CCMSLIB00016355501 PEPMASS=413.411 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Icosanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(25(28)29)21-20-22-26/h24,27H,2-23,26H2,1H3,(H,28,29) INCHIAUX=KULKDHGHTJYJJS-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355501 SCANS=12474 57.070629 137479.1875 57.0732 33069.4375 58.035358 26964.138672 60.045231 213848.984375 63.224892 29002.824219 64.087547 32489.265625 70.065887 1575543.625 71.086273 157701.015625 74.024117 48761.425781 84.081268 75900.546875 85.101738 113213.023438 86.096931 76896.773438 88.039879 1335772.25 88.045349 64738.289062 92.553459 166753.03125 93.723892 33197.566406 111.485481 34577.140625 115.155037 31101.892578 116.070831 2258426.0 116.079224 81907.484375 135.564484 31862.300781 210.656433 41208.148438 298.346741 977775.4375 298.37915 34589.089844 350.344055 61450.5 350.377625 4190761.25 354.33609 1802322.875 366.408417 106851.71875 367.367737 592807.3125 367.411285 2764852.75 395.345306 37878.769531 395.3992 2486086.0 395.452484 82423.460938 396.383636 8974785.0 413.371582 1984259.75 413.414154 3914368.75 414.359467 70291.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355502 PEPMASS=435.392 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Icosanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(25(28)29)21-20-22-26/h24,27H,2-23,26H2,1H3,(H,28,29) INCHIAUX=KULKDHGHTJYJJS-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355502 SCANS=12475 59.665451 3408.040771 71.686111 3815.549805 81.367973 3542.662354 83.061081 18027.998047 92.552071 23909.121094 110.071449 3877.561523 122.320763 3796.87207 124.086578 6856.088379 138.016159 5193.837891 138.041321 7820.840332 138.05246 331436.28125 138.063538 8946.478516 165.375656 3821.847412 186.291946 3715.350586 193.820923 3621.676025 248.824661 3828.040771 376.318909 5908.826172 389.378937 6511.492676 390.383545 145165.078125 392.40036 8958.844727 417.380554 63079.0625 418.365082 198370.984375 418.421875 5041.415039 435.391968 1022621.625 436.389618 80955.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016355503 PEPMASS=413.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Icosanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23-20-21-24(26)25(28)29/h24,27H,2-23,26H2,1H3,(H,28,29) INCHIAUX=SMHAPWTVNHSSMN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355503 SCANS=12476 53.521709 5194.90332 56.719521 4861.086914 58.903469 5574.65918 69.716438 5109.84082 70.06588 303573.5625 70.069298 15894.655273 71.085876 12757.959961 83.813187 5969.42334 84.080566 18665.044922 85.10128 12851.444336 88.039772 28423.980469 88.967041 4958.648438 92.551552 21300.185547 104.052277 21314.224609 105.056129 6212.578613 105.846878 5330.34082 115.086128 9050.5 116.070824 487675.03125 116.07888 13893.292969 240.034027 5730.969727 298.346283 189090.796875 300.860596 6379.107422 350.377472 791540.125 354.335938 36262.828125 367.369934 8953.567383 367.41214 86714.273438 367.454559 10267.397461 368.389099 8560.883789 377.384827 5723.508789 385.368835 109387.648438 395.345001 10254.912109 395.398956 436554.71875 396.275238 8680.852539 396.383209 1512022.125 397.383789 7673.889648 413.364502 165366.34375 413.41095 642206.4375 414.356812 7916.473633 END IONS BEGIN IONS TITLE=CCMSLIB00016355504 PEPMASS=413.411 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Icosanal (known isomers: 2; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23-20-21-24(26)25(28)29/h24,27H,2-23,26H2,1H3,(H,28,29) INCHIAUX=SMHAPWTVNHSSMN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355504 SCANS=12477 57.070629 137479.1875 57.0732 33069.4375 58.035358 26964.138672 60.045231 213848.984375 63.224892 29002.824219 64.087547 32489.265625 70.065887 1575543.625 71.086273 157701.015625 74.024117 48761.425781 84.081268 75900.546875 85.101738 113213.023438 86.096931 76896.773438 88.039879 1335772.25 88.045349 64738.289062 92.553459 166753.03125 93.723892 33197.566406 111.485481 34577.140625 115.155037 31101.892578 116.070831 2258426.0 116.079224 81907.484375 135.564484 31862.300781 210.656433 41208.148438 298.346741 977775.4375 298.37915 34589.089844 350.344055 61450.5 350.377625 4190761.25 354.33609 1802322.875 366.408417 106851.71875 367.367737 592807.3125 367.411285 2764852.75 395.345306 37878.769531 395.3992 2486086.0 395.452484 82423.460938 396.383636 8974785.0 413.371582 1984259.75 413.414154 3914368.75 414.359467 70291.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355505 PEPMASS=435.392 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Icosanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C25H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-27-23-20-21-24(26)25(28)29/h24,27H,2-23,26H2,1H3,(H,28,29) INCHIAUX=SMHAPWTVNHSSMN-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1207 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355505 SCANS=12478 59.665451 3408.040771 71.686111 3815.549805 81.367973 3542.662354 83.061081 18027.998047 92.552071 23909.121094 110.071449 3877.561523 122.320763 3796.87207 124.086578 6856.088379 138.016159 5193.837891 138.041321 7820.840332 138.05246 331436.28125 138.063538 8946.478516 165.375656 3821.847412 186.291946 3715.350586 193.820923 3621.676025 248.824661 3828.040771 376.318909 5908.826172 389.378937 6511.492676 390.383545 145165.078125 392.40036 8958.844727 417.380554 63079.0625 418.365082 198370.984375 418.421875 5041.415039 435.391968 1022621.625 436.389618 80955.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016355506 PEPMASS=446.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-28(29(31)32)26-27-23-20-19-21-24-27/h19-21,23-24,28,30H,2-18,22,25-26H2,1H3,(H,31,32) INCHIAUX=SWDAEQWDMIHNIH-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355506 SCANS=12479 57.06995 175857.4375 57.072449 60467.34375 71.085373 174649.328125 85.101082 106552.007812 88.03904 214153.296875 88.044357 83409.367188 100.096367 54921.328125 100.922882 46137.746094 103.053757 173429.5 105.070236 248501.65625 105.612648 48831.921875 107.048531 159884.484375 120.080994 3288650.5 120.089287 155092.609375 131.049133 397234.53125 134.096481 981139.6875 149.058716 114693.234375 166.08609 404316.5625 175.868896 55051.007812 185.975601 49625.929688 231.150101 54429.867188 233.132904 58126.042969 237.545105 51021.226562 249.627548 49631.875 298.346771 92688.398438 336.361145 162871.15625 354.336456 306540.34375 382.368439 151500.78125 400.393463 16504125.0 428.389618 67848.65625 446.399078 16294535.0 446.527985 104206.742188 END IONS BEGIN IONS TITLE=CCMSLIB00016355507 PEPMASS=446.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C29H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-30-28(29(31)32)26-27-23-20-19-21-24-27/h19-21,23-24,28,30H,2-18,22,25-26H2,1H3,(H,31,32) INCHIAUX=SWDAEQWDMIHNIH-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355507 SCANS=12480 57.070271 13681.295898 71.085663 15259.085938 85.101196 9644.758789 88.039124 9220.49707 88.802513 4399.643066 92.551819 11399.326172 103.053757 18299.128906 105.069679 17237.984375 107.048912 7990.814453 111.597588 7517.283691 118.438843 5034.948242 120.080948 239398.515625 131.049179 34076.28125 134.096359 83163.359375 136.875763 5152.546875 147.42247 4424.125977 149.059174 8300.234375 162.090973 10911.522461 166.085983 32417.892578 232.692001 5689.868652 242.930206 5364.187012 274.13681 5956.657227 298.345917 9593.044922 312.080627 5063.029785 336.361908 8977.060547 354.335144 17183.742188 368.335236 5721.76416 400.393463 1299648.0 446.398987 1581606.375 446.523987 6918.31543 END IONS BEGIN IONS TITLE=CCMSLIB00016355508 PEPMASS=396.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C25H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(26)25(27)28/h24H,2-23H2,1H3,(H,27,28) INCHIAUX=CGCUOOYBGFYTGD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355508 SCANS=12481 51.24052 17731.869141 59.514999 20174.273438 61.5975 19790.625 70.065941 117478.640625 71.092163 20209.525391 84.081322 127421.65625 92.552544 39624.046875 98.033997 22453.9375 99.093849 42612.585938 116.07003 62247.53125 257.433929 24497.080078 286.330353 21431.304688 323.875061 24704.351562 342.213226 24683.650391 350.377655 4526596.0 365.876648 22276.005859 388.36264 24329.439453 396.154175 26323.451172 396.276581 70414.460938 396.383331 10550811.0 396.470764 31384.853516 396.491394 82888.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016355509 PEPMASS=396.383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C25H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(26)25(27)28/h24H,2-23H2,1H3,(H,27,28) INCHIAUX=CGCUOOYBGFYTGD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355509 SCANS=12482 68.590721 271830.6875 68.797546 293321.28125 70.065903 1934482.375 84.081337 1730207.0 92.550377 1882100.25 93.078033 298271.1875 99.094147 488262.125 116.070137 1297594.125 119.031967 331403.71875 120.911827 320590.28125 140.500092 324607.6875 141.160843 346904.8125 177.709106 309364.21875 350.377594 62624608.0 389.691437 370230.25 396.276306 925081.0 396.38324 129754152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355510 PEPMASS=396.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C25H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(26)25(27)28/h24H,2-23H2,1H3,(H,27,28) INCHIAUX=CGCUOOYBGFYTGD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:4730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355510 SCANS=12483 70.065819 5583.307129 81.884872 2260.135742 84.081261 4419.841797 92.552689 4329.956543 141.414825 2591.834717 167.806274 2499.751221 203.14032 2429.46875 203.49675 2511.525879 280.3685 2515.969482 339.239166 3157.837891 350.343781 3986.050537 350.377625 243099.609375 396.383301 527674.1875 396.49118 3695.522461 END IONS BEGIN IONS TITLE=CCMSLIB00016355511 PEPMASS=396.384 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Icosanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C25H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(26)25(27)28/h24H,2-23H2,1H3,(H,27,28) INCHIAUX=CGCUOOYBGFYTGD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:4799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355511 SCANS=12484 56.43644 2113.897217 70.06546 9551.59668 70.5868 1964.834473 72.807114 2186.986816 77.322029 2150.763184 81.022667 2127.671387 84.080833 8112.118164 89.713867 2849.94873 92.553642 2510.459229 99.094078 3167.878174 103.965523 2696.260498 116.070557 6391.210449 120.848152 2677.604004 124.602333 2517.838867 158.62262 2566.875732 177.351959 2486.119385 216.093369 2521.419678 272.615021 3535.677979 275.017639 2821.919434 286.57962 2916.092041 350.377686 378980.28125 367.073517 3187.415527 396.245422 3441.677002 396.383301 813425.1875 404.772156 3031.931396 END IONS BEGIN IONS TITLE=CCMSLIB00016355512 PEPMASS=418.365 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Icosanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C25H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(26)25(27)28/h24H,2-23H2,1H3,(H,27,28) INCHIAUX=CGCUOOYBGFYTGD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355512 SCANS=12485 51.84441 1997.773193 56.956711 1859.021362 72.260948 2140.582764 76.776749 2245.508301 86.851936 2740.470947 92.549583 3180.405029 120.080994 7166.265137 133.031815 26081.306641 133.101242 2632.808105 213.81694 2543.408203 261.999603 2716.614258 279.245331 2361.813721 299.201355 2659.626221 306.314209 16967.683594 324.32489 9445.004883 352.320801 6127.026367 354.318909 21970.212891 372.321411 3172.467529 372.362946 40116.128906 400.324036 62013.898438 418.369904 158244.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355513 PEPMASS=413.411 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Icosanal (known isomers: 2; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C25H49NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-23-20-21-24(26)25(27)28/h24H,2-23H2,1H3,(H,27,28) INCHIAUX=CGCUOOYBGFYTGD-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355513 SCANS=12486 57.070629 137479.1875 57.0732 33069.4375 58.035358 26964.138672 60.045231 213848.984375 63.224892 29002.824219 64.087547 32489.265625 70.065887 1575543.625 71.086273 157701.015625 74.024117 48761.425781 84.081268 75900.546875 85.101738 113213.023438 86.096931 76896.773438 88.039879 1335772.25 88.045349 64738.289062 92.553459 166753.03125 93.723892 33197.566406 111.485481 34577.140625 115.155037 31101.892578 116.070831 2258426.0 116.079224 81907.484375 135.564484 31862.300781 210.656433 41208.148438 298.346741 977775.4375 298.37915 34589.089844 350.344055 61450.5 350.377625 4190761.25 354.33609 1802322.875 366.408417 106851.71875 367.367737 592807.3125 367.411285 2764852.75 395.345306 37878.769531 395.3992 2486086.0 395.452484 82423.460938 396.383636 8974785.0 413.371582 1984259.75 413.414154 3914368.75 414.359467 70291.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355514 PEPMASS=386.363 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C23H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(21-25)23(26)27/h22,24-25H,2-21H2,1H3,(H,26,27) INCHIAUX=MDGLNAYVKISEKA-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355514 SCANS=12487 56.049801 28271.048828 57.070221 82866.789062 59.66909 6434.008789 60.04467 170102.671875 69.070396 8247.311523 70.065948 51773.554688 71.086304 111742.453125 74.060829 119369.015625 74.064636 11344.476562 83.584183 7457.568359 84.044571 13570.308594 85.101173 89913.6875 88.039841 166808.0 92.551292 46149.132812 96.588882 13902.040039 102.05471 32134.589844 106.050194 264424.46875 154.585358 9739.167969 308.331146 13527.583008 322.346527 220488.421875 326.305756 29567.779297 327.309174 12789.173828 340.291473 12989.267578 340.298492 8539.344727 340.356873 2234982.0 350.33847 19498.070312 368.30069 25109.939453 368.351654 653131.5625 369.356354 14126.43457 386.257721 39584.238281 386.362396 5402784.0 386.465332 37884.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016355515 PEPMASS=386.362 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C23H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(21-25)23(26)27/h22,24-25H,2-21H2,1H3,(H,26,27) INCHIAUX=MDGLNAYVKISEKA-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355515 SCANS=12488 57.07024 14203.541016 58.740311 1766.561279 60.044708 21231.541016 68.619232 2124.954834 70.065353 8860.098633 71.086319 16656.5625 74.060753 18210.550781 85.101151 10803.451172 88.039909 17741.65625 92.551987 8393.548828 95.641357 2409.993652 102.054672 4561.766113 103.15329 2359.526367 106.050163 29026.185547 118.982437 2587.55835 140.926559 2324.646973 182.026627 2951.706787 237.007721 7440.382324 247.00354 3205.678467 255.279175 2664.128906 322.346771 23980.916016 340.356842 323944.9375 368.307281 5814.227539 368.351868 85051.304688 386.362305 769510.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355516 PEPMASS=400.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C24H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(22(2)26)24(27)28/h22-23,25-26H,3-21H2,1-2H3,(H,27,28) INCHIAUX=UJGGTLLDYOOZDM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355516 SCANS=12489 52.668449 56654.625 56.050129 356737.8125 56.497978 66633.953125 57.070549 395278.25 57.072941 75281.679688 59.28112 64895.792969 68.956398 79076.53125 70.065552 86650.5625 71.086273 471726.5625 72.081291 95086.054688 72.129532 87489.125 74.057457 75409.710938 74.060806 857519.6875 74.177887 80712.289062 79.363518 78346.390625 85.101753 449875.25 88.076057 169707.9375 92.550926 510805.03125 98.060509 183195.65625 102.055367 901279.0625 105.022881 92039.101562 116.070801 429397.3125 120.065392 275526.78125 130.732071 84174.71875 158.183426 93932.570312 336.361694 1772868.625 338.378967 119497.265625 352.393951 117403.757812 354.371063 6558153.0 356.351501 450001.875 364.357086 780227.4375 372.349304 346163.09375 382.367584 5370026.5 387.092712 97539.953125 400.377502 20004580.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355517 PEPMASS=400.378 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C24H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(22(2)26)24(27)28/h22-23,25-26H,3-21H2,1-2H3,(H,27,28) INCHIAUX=UJGGTLLDYOOZDM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355517 SCANS=12490 56.050171 9205.291016 56.052841 2149.878174 57.070801 12366.689453 59.322281 2032.478638 70.06575 3533.01416 71.086327 20809.898438 74.060791 30550.923828 79.473801 2349.752441 84.081337 5914.37793 85.101807 13066.475586 88.075996 3569.080811 90.037697 3367.490234 92.033203 2853.292725 98.060097 4437.989746 99.754494 2860.10498 102.055443 34921.089844 106.048271 3903.767822 108.394127 2610.330811 116.070831 15876.930664 120.065483 15704.786133 130.086548 4204.349609 130.49118 2584.299561 144.420715 2461.387695 146.373657 2978.407471 205.882675 2670.438721 254.04895 2898.549805 278.464355 2769.928711 336.361938 65598.742188 337.365479 12065.919922 338.374664 5950.06543 352.394348 4993.001465 354.370697 270106.03125 356.3526 16423.164062 364.358459 21638.351562 371.355164 7087.633789 372.349152 156925.03125 382.368103 238891.625 382.410614 1752.336548 383.37204 18481.505859 400.37793 575566.0625 411.34198 2581.344727 END IONS BEGIN IONS TITLE=CCMSLIB00016355518 PEPMASS=400.379 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C24H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(22(2)26)24(27)28/h22-23,25-26H,3-21H2,1-2H3,(H,27,28) INCHIAUX=UJGGTLLDYOOZDM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355518 SCANS=12491 56.0504 310850.84375 57.070869 381031.34375 70.065758 125157.085938 71.086288 562864.5 72.081444 70231.546875 74.06076 907355.6875 85.10173 393460.40625 88.076233 155711.921875 92.550003 158986.984375 98.060707 72231.40625 100.093208 146035.140625 102.055382 1062343.75 116.070961 615913.125 120.065567 532540.875 129.70636 54412.957031 166.301163 57782.667969 190.564987 61222.007812 324.350739 69296.5 336.362061 1790948.125 336.40271 96660.4375 338.379852 70725.296875 354.326019 117641.554688 354.372375 7954338.5 356.350464 543739.5625 364.356934 736283.0 382.316437 98560.101562 382.367523 6618378.0 400.267181 203604.6875 400.378174 31017386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355519 PEPMASS=422.36 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C24H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(22(2)26)24(27)28/h22-23,25-26H,3-21H2,1-2H3,(H,27,28) INCHIAUX=UJGGTLLDYOOZDM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1149 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355519 SCANS=12492 63.267921 2287.511475 65.639137 2240.314209 71.868736 2274.239014 79.505997 2445.001709 154.744797 2392.702881 350.338898 6063.770508 360.323822 12937.518555 378.33548 5443.335938 404.351532 5189.089844 422.360474 82893.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016355520 PEPMASS=422.36 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Icosanal (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C24H49NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-23(22(2)26)24(27)28/h22-23,25-26H,3-21H2,1-2H3,(H,27,28) INCHIAUX=UJGGTLLDYOOZDM-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355520 SCANS=12493 55.812778 2333.536621 57.99683 1925.181274 63.776272 2162.34375 65.304024 2356.662354 71.739151 2228.359131 79.94101 2719.509521 86.694878 2209.017822 92.424049 2268.14917 92.55088 14927.983398 97.01342 3815.425293 104.17128 2410.002441 140.807343 2193.341064 143.573074 2484.116699 198.351685 2875.862793 332.327545 12319.923828 348.360596 3034.861328 350.337769 22257.234375 360.322968 78535.3125 378.330414 30820.802734 378.372711 14752.412109 396.792633 2447.334473 404.350037 37274.980469 412.209625 2854.834473 422.360046 410453.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355521 PEPMASS=485.41 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-30(31(34)35)25-27-26-33-29-23-20-19-22-28(27)29/h19-20,22-23,26,30,32-33H,2-18,21,24-25H2,1H3,(H,34,35) INCHIAUX=TUYMSAIBOCRFGA-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355521 SCANS=12494 52.971321 28352.257812 53.934319 147006.390625 58.793732 31394.675781 60.045052 155861.875 66.573914 32463.324219 71.086037 40951.160156 85.101601 55108.855469 88.034813 85158.335938 88.039871 1107456.625 92.547638 74033.570312 92.55307 204360.796875 117.058273 44763.324219 118.065292 167167.765625 132.080765 7471018.0 144.08075 423034.34375 146.059921 2179021.0 170.059906 129964.976562 171.100204 39707.273438 188.070435 5100464.0 195.368469 40126.332031 298.346649 171423.71875 305.842896 38377.007812 308.330627 60648.648438 354.335907 1637468.875 439.402771 283193.6875 467.049255 38606.035156 485.409607 2846058.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355522 PEPMASS=485.409 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Icosanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-30(31(34)35)25-27-26-33-29-23-20-19-22-28(27)29/h19-20,22-23,26,30,32-33H,2-18,21,24-25H2,1H3,(H,34,35) INCHIAUX=TUYMSAIBOCRFGA-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355522 SCANS=12495 51.171768 6930.012207 53.931549 13147.603516 53.93428 124613.539062 56.545139 6690.190918 57.070709 23254.953125 58.029369 7495.221191 60.04528 73267.835938 60.360111 7594.660645 71.086067 36064.46875 74.024231 19271.916016 85.101646 29653.476562 88.039879 653084.125 92.552773 33032.972656 115.054329 15536.606445 117.057449 31392.294922 118.065269 81277.21875 129.993866 9984.274414 130.065125 15255.491211 132.059814 32690.089844 132.080811 5324972.5 132.096954 25431.173828 132.10141 34726.503906 142.065018 17932.806641 143.072372 22079.222656 144.07222 8221.407227 144.080734 281772.21875 146.059937 1388551.625 160.075516 25479.259766 170.05983 79037.773438 188.070496 3622587.5 298.346222 144745.96875 354.300842 12595.831055 354.33606 1114769.875 356.352142 20486.876953 439.404907 172845.859375 467.393341 14249.022461 485.264404 14576.560547 485.409698 2406179.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355523 PEPMASS=507.392 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C31H52N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-32-30(31(34)35)25-27-26-33-29-23-20-19-22-28(27)29/h19-20,22-23,26,30,32-33H,2-18,21,24-25H2,1H3,(H,34,35) INCHIAUX=TUYMSAIBOCRFGA-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355523 SCANS=12496 56.376732 25100.044922 57.805538 2415.435791 62.133419 2856.684082 70.605927 2502.588623 76.614792 2675.359619 80.838783 2636.844971 83.303848 2746.324707 92.550667 7620.414062 126.871384 2751.110107 139.289246 3441.343506 166.347641 3128.797607 167.043854 2888.54126 182.057724 45138.082031 210.052032 35024.878906 215.187012 3147.577148 248.31131 2688.05127 332.327972 131774.859375 350.338898 20035.548828 376.269562 6122.725586 376.318054 148262.609375 396.383392 4671.84082 461.375946 3132.274658 507.391479 457402.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355524 PEPMASS=462.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-28(29(32)33)25-26-20-22-27(31)23-21-26/h20-23,28,30-31H,2-19,24-25H2,1H3,(H,32,33) INCHIAUX=UOYSTNAYBKVZLB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355524 SCANS=12497 51.376492 195160.0 52.705372 12804.296875 55.200588 13099.880859 56.549702 14658.756836 57.070339 22916.490234 71.085823 23603.099609 75.398788 14258.701172 85.101334 26846.337891 92.548508 56069.863281 92.555161 62497.78125 95.299629 15118.405273 106.460152 15708.164062 119.049393 213161.59375 121.064087 79154.421875 123.044243 291012.40625 128.718857 17594.078125 136.066422 18089.955078 136.075531 235103.5625 145.268799 17346.050781 147.033554 23410.308594 147.043915 340629.125 150.09021 79900.765625 152.52742 19176.78125 165.054428 538476.6875 179.903946 21753.417969 182.080719 40232.539062 205.74884 18013.039062 285.716217 20581.414062 298.315491 30916.431641 298.346558 404944.6875 338.048126 23008.162109 416.388184 2355000.75 427.563751 20497.029297 462.393677 3206280.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355525 PEPMASS=462.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-28(29(32)33)25-26-20-22-27(31)23-21-26/h20-23,28,30-31H,2-19,24-25H2,1H3,(H,32,33) INCHIAUX=UOYSTNAYBKVZLB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355525 SCANS=12498 51.376961 12669.652344 57.07053 2823.434082 67.401031 2552.305664 71.086281 3542.601318 72.077789 2269.673096 83.099121 2991.113281 92.548157 5127.415039 92.554413 11018.555664 118.412354 2677.880371 119.049606 15817.876953 121.064774 6516.348633 123.04425 24312.707031 136.075562 13340.34082 143.527344 2596.781738 147.044144 21554.572266 150.091583 7057.563477 165.054443 40262.460938 255.445129 2986.777344 295.911652 3226.216797 298.346619 25343.126953 404.440735 2693.311279 416.388519 175616.40625 462.393646 243861.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016355526 PEPMASS=462.394 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C29H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-28(29(32)33)25-26-20-22-27(31)23-21-26/h20-23,28,30-31H,2-19,24-25H2,1H3,(H,32,33) INCHIAUX=UOYSTNAYBKVZLB-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355526 SCANS=12499 51.376461 83555.789062 57.07011 12004.125977 71.085449 18222.125 85.100967 12018.28125 85.1054 2851.180176 91.053886 8960.06543 92.551498 11547.610352 95.048866 7357.566406 104.094231 3329.511475 110.783409 2906.70459 115.595787 3015.652832 119.049316 106065.453125 121.064857 51517.347656 123.044182 169053.65625 123.052544 4459.216797 128.793442 2577.01416 133.100113 12004.914062 136.075668 118249.375 136.085785 3861.819824 137.059143 4983.203613 147.043945 160730.5625 150.09137 41873.476562 151.475174 2673.276367 165.054504 278957.0 165.067459 5280.581543 178.08551 8029.932617 182.080048 13128.505859 195.832657 3487.015869 241.621918 2860.455811 256.421814 3280.439209 291.680084 3399.715576 298.346466 180482.3125 370.018951 3174.37793 371.101929 3613.310791 404.399719 4906.066895 411.065521 3613.582275 416.388306 1097430.625 417.393463 3352.331055 444.383331 9362.011719 460.408783 10037.858398 462.393829 1427797.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355527 PEPMASS=398.399 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Icosanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C25H51NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-24(23(2)3)25(27)28/h23-24,26H,4-22H2,1-3H3,(H,27,28) INCHIAUX=VMVVKTKXUFSWGP-UHFFFAOYSA-N PUBMED=Icosanal_Amine_Batch1_P7_A5.mzML:scan:1023 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355527 SCANS=12500 56.050732 5340.978027 57.071171 11347.856445 71.086708 15954.494141 72.081512 68291.148438 73.011772 4635.663574 85.102119 9773.378906 86.097031 34678.386719 88.097397 3651.887939 90.0382 16659.146484 92.550621 20650.826172 101.926071 5360.983398 104.053932 10927.056641 105.749527 5258.951172 118.087196 12730.785156 141.133057 4792.406738 163.281357 4035.51709 185.102615 5268.569824 336.362457 28102.5 351.384521 6652.27832 352.393127 2030060.625 353.398499 5426.52002 370.349548 430017.78125 398.34552 155057.65625 398.397888 1628438.125 399.40329 6239.39502 412.684387 4914.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016355528 PEPMASS=268.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO8/c1-3(8(15)16)10-2-4(11)5(12)6(13)7(14)9(17)18/h3-7,10-14H,2H2,1H3,(H,15,16)(H,17,18)/t3?,4-,5+,6+,7-/m0/s1 INCHIAUX=ORQATGUTEBGWJY-KLGUZTDASA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355528 SCANS=12501 51.020901 2548.823975 55.01897 2472.690186 55.523472 3653.692627 56.04797 4208.026367 56.050369 39969.058594 57.034389 5219.836426 58.065979 32641.695312 61.029549 9992.164062 67.024498 6592.274414 69.034279 7562.54541 70.065842 38906.9375 71.013527 12219.120117 73.029137 12423.855469 74.06073 47656.480469 78.736328 2367.224609 81.033989 19848.0625 84.045067 4098.144531 85.028923 15365.067383 86.060577 8873.78418 87.044456 9563.635742 88.040062 3310.22168 88.07618 5820.837402 90.055481 82831.328125 92.551483 7908.563477 95.06076 10366.833984 96.044762 5678.968262 97.028664 29699.589844 98.060387 7687.337891 99.007889 13342.27832 99.044434 16791.84375 100.076393 3657.780518 102.055351 228401.296875 102.061203 3464.920166 102.062424 5845.999023 103.038696 4435.018066 104.071007 7907.103516 105.070267 2579.018799 110.060066 3246.549561 111.055573 3752.197021 112.076012 10167.897461 114.055077 12974.305664 115.039131 53211.757812 116.070763 41185.191406 120.298233 3255.700928 122.060516 4474.700684 123.043953 6548.474609 124.039383 3173.066162 124.075577 10087.789062 125.023422 200638.546875 125.030861 3579.91626 127.039131 3646.465088 128.070541 8157.394043 129.078232 3640.824951 130.086151 11302.34082 132.056244 4856.096191 132.065506 63486.433594 133.032593 6169.736328 133.0495 99274.429688 135.027771 3742.92627 140.070526 16935.984375 142.050201 4657.803711 142.085983 14682.15332 143.033875 5900.535156 144.065369 11394.394531 146.080963 21688.726562 150.054276 6577.952148 150.10257 7759.552246 151.151611 2770.736816 156.065094 6983.587402 157.073318 27864.78125 158.067719 5399.635742 158.081039 231507.28125 158.094467 6619.99707 159.05217 6103.880371 160.060379 11612.043945 161.044098 3422.899902 165.054092 10687.112305 165.380127 2996.084717 168.065506 28237.865234 170.081573 5159.862305 174.07576 21175.761719 176.07637 3341.599854 176.091644 73975.4375 178.071198 45860.761719 178.096939 41397.175781 186.059753 2284.79834 186.075836 68677.273438 186.111465 3344.983643 187.059998 5439.037109 190.070724 8470.328125 192.086624 20914.804688 196.06012 5854.101562 198.577347 2729.576904 203.038223 2785.789307 204.086517 1678879.5 204.137665 4778.825684 205.07164 3433.115723 206.091019 3352.84082 206.1996 3118.892822 214.070312 5083.178223 222.051895 11349.532227 222.096939 1870039.375 222.142181 14482.25 224.103241 19002.986328 232.081009 9388.129883 240.097275 3779.560547 250.091873 689325.1875 250.111847 16688.730469 268.009155 4956.659668 268.041565 16604.75 268.102295 3028476.0 268.162781 21310.427734 268.203735 14383.145508 END IONS BEGIN IONS TITLE=CCMSLIB00016355529 PEPMASS=290.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO8/c1-3(8(15)16)10-2-4(11)5(12)6(13)7(14)9(17)18/h3-7,10-14H,2H2,1H3,(H,15,16)(H,17,18)/t3?,4-,5+,6+,7-/m0/s1 INCHIAUX=ORQATGUTEBGWJY-KLGUZTDASA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1644 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355529 SCANS=12502 54.017319 1917.223999 55.15575 1999.995483 57.31366 1831.43042 67.922707 2025.299194 70.065613 3152.864258 71.069138 3568.787598 72.520126 4386.15625 75.866142 2065.766113 83.06102 20880.796875 92.554337 5239.527344 95.06076 11033.277344 98.059937 2511.029541 105.069939 3803.007812 112.087097 7660.765137 114.102951 17934.867188 115.10614 13008.769531 124.036888 6435.231445 124.0868 3007.69043 132.957901 3525.996338 150.935684 2654.053467 155.973877 22568.359375 173.98468 6447.960938 174.968719 17089.671875 178.070999 2492.502197 178.097382 8732.991211 185.9832 2215.874756 186.968628 3209.354492 190.071289 6553.876953 190.097321 7519.958008 196.058289 6884.808594 200.052948 18028.681641 201.036774 5679.903809 202.963806 5121.153809 208.081207 5826.34375 218.063293 129513.617188 218.085403 4312.570801 226.069382 3422.081055 229.974792 3735.869141 244.07962 10225.97168 248.967804 3257.149658 254.063446 3602.616699 266.979065 3203.212646 271.989563 2721.140381 272.043152 4853.608887 272.073761 182673.796875 272.120605 34000.796875 283.691895 2412.002197 290.016449 12508.325195 290.084229 1821722.375 290.1315 177070.921875 290.172729 3517.585693 290.211304 10766.662109 290.28421 19465.748047 END IONS BEGIN IONS TITLE=CCMSLIB00016355530 PEPMASS=353.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N4O8/c13-12(14)15-3-1-2-5(10(21)22)16-4-6(17)7(18)8(19)9(20)11(23)24/h5-9,16-20H,1-4H2,(H,21,22)(H,23,24)(H4,13,14,15)/t5?,6-,7+,8+,9-/m0/s1 INCHIAUX=JBPWELWUBAJHCN-YOBQRZKDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355530 SCANS=12503 51.088779 10340.810547 60.05645 310980.5625 63.910301 11036.547852 70.065857 635235.3125 71.013634 12219.993164 71.049637 12160.25 72.081467 231151.484375 75.110893 10594.114258 75.726379 10257.609375 81.033768 18753.289062 84.081383 174335.171875 85.076553 14209.683594 86.060387 18853.740234 88.289948 23621.263672 92.550667 26229.113281 96.080704 11695.376953 97.028732 15294.399414 97.076462 151956.71875 98.060303 84387.359375 98.096626 31172.142578 99.044144 17520.486328 100.075951 40134.507812 112.087158 628759.125 112.094994 29759.087891 113.070999 113516.789062 114.055092 14033.364258 114.090446 35935.519531 114.102798 1263952.375 114.10939 15292.175781 115.038857 33335.976562 115.086723 45819.523438 116.063019 22699.912109 116.070831 407487.125 118.086456 81164.4375 125.023239 152587.671875 126.054916 30267.478516 126.090767 14181.612305 127.08651 47932.800781 128.070618 237746.9375 129.102539 69362.484375 130.064835 44579.613281 130.097443 798310.75 130.111618 15847.476562 132.065536 23101.140625 133.049698 71491.546875 137.117447 13518.385742 138.091492 17362.039062 139.098877 45647.402344 140.08165 25673.728516 141.065247 28767.527344 141.101822 63013.140625 142.086151 82852.984375 144.06546 397679.25 144.101868 23450.876953 154.049454 32118.996094 155.118469 16228.450195 156.101303 19854.796875 157.096085 21038.603516 158.061707 29977.699219 158.092239 1688563.5 162.075592 48381.082031 171.07605 45662.253906 171.089859 14404.369141 172.060318 28073.3125 172.096725 56141.769531 174.112289 197660.34375 175.107697 34504.34375 178.070953 111832.78125 181.097672 14646.745117 183.088852 26489.324219 186.112152 16853.066406 187.1073 34588.742188 190.070724 1260569.375 196.081268 197310.359375 197.139526 34361.289062 199.086639 23216.246094 199.107132 13713.274414 200.055435 21997.716797 202.1073 40991.296875 204.122101 67402.75 208.081284 1354547.0 211.107376 26114.923828 212.090973 13681.173828 216.1353 22483.210938 218.06575 343509.625 218.101807 56958.976562 229.096786 25131.001953 230.084106 17182.292969 230.101898 758194.9375 232.117661 351180.90625 246.144043 17820.78125 248.112457 2436401.5 250.128113 1001239.875 257.111511 16750.662109 258.097961 17176.753906 259.10556 24530.25 260.124573 60503.050781 271.128632 17732.966797 273.107391 29593.509766 275.123047 109015.476562 276.1073 376045.1875 289.140656 34887.816406 290.134766 34003.339844 291.165466 47002.328125 292.149506 98994.789062 293.132904 174263.90625 294.117798 2700469.5 307.153198 106054.625 309.176788 111592.03125 318.130524 67334.65625 319.112213 52584.945312 335.156006 764709.6875 336.139404 608372.875 336.180573 23582.65625 353.090393 63202.5 353.165192 11532600.0 353.238617 54338.253906 353.255585 70346.125 353.281921 25563.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016355531 PEPMASS=353.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C12H24N4O8/c13-5(10(21)22)2-1-3-15-12(14)16-4-6(17)7(18)8(19)9(20)11(23)24/h5-9,17-20H,1-4,13H2,(H,21,22)(H,23,24)(H3,14,15,16)/t5?,6-,7+,8+,9-/m0/s1 INCHIAUX=MOMNURNMPNUEQU-YOBQRZKDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1482 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355531 SCANS=12504 51.088779 10340.810547 60.05645 310980.5625 63.910301 11036.547852 70.065857 635235.3125 71.013634 12219.993164 71.049637 12160.25 72.081467 231151.484375 75.110893 10594.114258 75.726379 10257.609375 81.033768 18753.289062 84.081383 174335.171875 85.076553 14209.683594 86.060387 18853.740234 88.289948 23621.263672 92.550667 26229.113281 96.080704 11695.376953 97.028732 15294.399414 97.076462 151956.71875 98.060303 84387.359375 98.096626 31172.142578 99.044144 17520.486328 100.075951 40134.507812 112.087158 628759.125 112.094994 29759.087891 113.070999 113516.789062 114.055092 14033.364258 114.090446 35935.519531 114.102798 1263952.375 114.10939 15292.175781 115.038857 33335.976562 115.086723 45819.523438 116.063019 22699.912109 116.070831 407487.125 118.086456 81164.4375 125.023239 152587.671875 126.054916 30267.478516 126.090767 14181.612305 127.08651 47932.800781 128.070618 237746.9375 129.102539 69362.484375 130.064835 44579.613281 130.097443 798310.75 130.111618 15847.476562 132.065536 23101.140625 133.049698 71491.546875 137.117447 13518.385742 138.091492 17362.039062 139.098877 45647.402344 140.08165 25673.728516 141.065247 28767.527344 141.101822 63013.140625 142.086151 82852.984375 144.06546 397679.25 144.101868 23450.876953 154.049454 32118.996094 155.118469 16228.450195 156.101303 19854.796875 157.096085 21038.603516 158.061707 29977.699219 158.092239 1688563.5 162.075592 48381.082031 171.07605 45662.253906 171.089859 14404.369141 172.060318 28073.3125 172.096725 56141.769531 174.112289 197660.34375 175.107697 34504.34375 178.070953 111832.78125 181.097672 14646.745117 183.088852 26489.324219 186.112152 16853.066406 187.1073 34588.742188 190.070724 1260569.375 196.081268 197310.359375 197.139526 34361.289062 199.086639 23216.246094 199.107132 13713.274414 200.055435 21997.716797 202.1073 40991.296875 204.122101 67402.75 208.081284 1354547.0 211.107376 26114.923828 212.090973 13681.173828 216.1353 22483.210938 218.06575 343509.625 218.101807 56958.976562 229.096786 25131.001953 230.084106 17182.292969 230.101898 758194.9375 232.117661 351180.90625 246.144043 17820.78125 248.112457 2436401.5 250.128113 1001239.875 257.111511 16750.662109 258.097961 17176.753906 259.10556 24530.25 260.124573 60503.050781 271.128632 17732.966797 273.107391 29593.509766 275.123047 109015.476562 276.1073 376045.1875 289.140656 34887.816406 290.134766 34003.339844 291.165466 47002.328125 292.149506 98994.789062 293.132904 174263.90625 294.117798 2700469.5 307.153198 106054.625 309.176788 111592.03125 318.130524 67334.65625 319.112213 52584.945312 335.156006 764709.6875 336.139404 608372.875 336.180573 23582.65625 353.090393 63202.5 353.165192 11532600.0 353.238617 54338.253906 353.255585 70346.125 353.281921 25563.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016355532 PEPMASS=311.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O9/c11-5(14)1-3(9(18)19)12-2-4(13)6(15)7(16)8(17)10(20)21/h3-4,6-8,12-13,15-17H,1-2H2,(H2,11,14)(H,18,19)(H,20,21)/t3?,4-,6+,7+,8-/m0/s1 INCHIAUX=UKDNRWCZJYQTMH-FJXLDIAXSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1776 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355532 SCANS=12505 54.360279 26997.892578 56.018108 32846.648438 57.034309 40895.382812 58.51403 38196.753906 60.04533 223849.125 61.260712 29779.326172 65.84317 29665.763672 66.545189 32587.431641 69.034248 38887.839844 70.065887 319224.46875 71.013344 139467.890625 72.045097 40988.566406 74.024246 167153.953125 77.775871 63396.859375 81.034042 108993.1875 84.04493 79822.90625 85.0289 98841.125 86.024246 255406.4375 87.044403 41994.632812 87.055923 256756.328125 88.039841 2725896.25 88.044777 30201.039062 92.550842 161814.53125 96.044724 118048.296875 97.028893 539637.5625 99.044518 74857.71875 99.055939 55534.007812 100.03965 300394.625 101.071007 129017.71875 102.05529 101347.671875 104.034317 138939.703125 113.017418 38087.429688 113.023613 497720.84375 114.055061 150415.75 115.03933 396536.5625 116.03437 126855.78125 116.070801 548794.1875 117.065987 55359.273438 124.0392 138247.578125 125.02346 1323140.25 126.054909 77472.6875 128.03421 220784.921875 128.070496 40199.894531 130.049728 103058.203125 132.065613 316672.28125 133.049301 420613.34375 133.060501 713044.375 142.049744 894533.8125 143.03363 134501.25 145.06073 523692.71875 146.044861 291411.84375 152.033813 99236.320312 158.080246 46129.308594 160.060257 2238111.25 161.044113 82736.882812 170.044586 724561.125 178.070786 1093730.125 184.060242 147637.078125 188.020096 95547.632812 188.055191 14124499.0 194.043915 49861.613281 196.081802 357032.40625 198.039459 546440.875 198.782394 36065.292969 201.086929 63520.019531 202.070297 197918.0625 204.086929 146436.328125 206.03714 48140.125 206.065735 3394207.0 211.069778 37285.359375 212.054688 72820.523438 216.050354 185947.421875 217.081619 103897.0 222.096207 45882.292969 229.081818 169313.0625 230.065643 2489923.5 230.090637 37387.292969 230.102356 104856.007812 234.060547 14036113.0 247.092255 1554759.75 247.112518 32482.667969 248.076187 2899656.5 248.112366 392335.375 252.071014 5368208.5 258.726532 43556.609375 265.073425 74897.023438 265.102661 3455966.25 266.0867 407105.0625 275.088074 44670.160156 275.123627 90414.445312 276.071198 249046.828125 276.102142 48573.519531 293.097717 3705719.0 293.132751 334360.875 294.081177 142947.46875 294.11792 473602.9375 311.108124 25677164.0 311.141937 1264711.5 311.170502 65451.492188 311.183441 148707.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016355533 PEPMASS=333.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O9/c11-5(14)1-3(9(18)19)12-2-4(13)6(15)7(16)8(17)10(20)21/h3-4,6-8,12-13,15-17H,1-2H2,(H2,11,14)(H,18,19)(H,20,21)/t3?,4-,6+,7+,8-/m0/s1 INCHIAUX=UKDNRWCZJYQTMH-FJXLDIAXSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355533 SCANS=12506 60.57354 3037.801758 83.270737 6981.376953 92.552368 15064.674805 110.021431 20215.814453 113.0214 5508.818359 113.609871 3904.429688 120.989838 21874.210938 123.052673 11952.930664 125.020241 4718.625977 126.034103 3804.742188 134.057587 7665.214355 138.016006 278408.28125 138.052338 4969.690918 143.031204 6146.138672 150.999359 8601.969727 151.047241 4311.541504 153.063004 6676.869141 155.042374 4991.200684 156.063141 5511.799316 156.102097 6428.026855 158.117111 25595.890625 164.068298 4651.503906 167.043259 6049.104004 169.010513 23763.240234 170.078918 11274.487305 177.063339 8469.417969 182.079056 6595.04541 183.07515 4952.502441 186.112839 7963.005371 187.021027 128402.859375 187.037659 5515.895508 190.047211 7616.867676 195.073868 12694.941406 200.052628 51578.351562 201.037277 6298.666504 204.01738 5260.145508 207.074127 8858.567383 212.05278 14299.105469 218.063217 579883.125 226.068161 133890.671875 229.067795 4292.733398 230.063126 259196.203125 239.062119 5377.116699 244.078781 1250494.375 244.13031 6820.268066 245.061783 6331.348633 256.041107 5031.749512 271.089569 41585.363281 274.052979 202052.859375 287.084686 10794.388672 289.10083 29385.607422 298.054474 5728.736328 298.089478 7329.65918 310.044006 5814.674316 315.079346 141911.671875 315.115814 29214.699219 316.063507 98027.109375 316.099091 7521.877441 332.984344 9790.822266 333.006989 26673.076172 333.089844 3915020.5 333.15741 19813.498047 333.172302 22560.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016355534 PEPMASS=312.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO10/c12-4(6(15)7(16)8(17)10(20)21)2-11-3(9(18)19)1-5(13)14/h3-4,6-8,11-12,15-17H,1-2H2,(H,13,14)(H,18,19)(H,20,21)/t3?,4-,6+,7+,8-/m0/s1 INCHIAUX=SYIDEJALBQFGJU-FJXLDIAXSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:2405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355534 SCANS=12507 53.637878 4895.818359 56.050381 8033.650879 57.034382 6454.633301 58.065781 9825.65918 59.91209 4569.742676 61.029282 8412.913086 69.034187 11982.033203 69.824028 4602.449707 70.029556 7796.081543 70.065666 9665.250977 71.013359 22472.099609 72.045128 5609.723145 73.028976 21025.287109 74.024399 17143.828125 76.007317 4540.582031 78.021317 9413.291016 81.034027 22834.666016 82.029312 18603.869141 84.044739 19194.5 84.2043 4618.787598 85.028801 17555.582031 86.024231 30697.990234 87.044609 11991.97168 88.039841 212678.421875 88.04525 9021.380859 92.552208 11278.145508 96.044724 15257.106445 97.02877 50136.59375 98.060623 11112.265625 99.00811 7071.67041 99.044342 21114.166016 100.039627 151881.953125 100.04612 7662.460938 102.055397 82295.539062 103.038963 6911.662598 104.034462 8219.635742 112.039528 6875.648926 113.023613 21919.830078 114.055031 73469.710938 115.039268 82445.84375 115.746696 5569.712402 116.034363 82765.320312 116.070763 18027.882812 117.074028 9274.017578 118.050148 29975.740234 124.039352 10636.769531 125.014038 10911.15332 125.023407 351245.21875 126.055054 9652.860352 128.034302 219785.34375 128.04248 4611.27002 130.04985 26891.964844 131.057617 8171.814941 132.065384 21150.802734 133.04039 9139.441406 133.049545 117075.296875 134.044754 234486.671875 142.049881 99199.0 143.033112 10812.967773 144.065399 5911.45166 146.044647 372284.625 150.054718 8124.714355 154.050125 10866.521484 155.529434 6467.887207 156.065842 8041.811035 158.043961 8564.78125 158.08078 46297.480469 159.05249 10863.582031 160.060303 125427.070312 161.044342 8131.741211 166.050232 12476.84668 168.064896 11121.070312 170.04451 43220.402344 172.060303 16167.868164 176.055206 42122.316406 176.091217 13414.257812 178.071228 43087.777344 179.072815 6334.666504 184.060333 69722.960938 186.075821 12916.743164 188.055145 691228.75 190.071213 7528.020996 193.785583 5292.101074 194.045593 7402.336426 196.080536 9148.649414 198.039185 31840.779297 200.055389 13187.317383 201.062912 18798.029297 202.05188 8219.348633 202.070938 150978.15625 204.086517 126189.914062 206.065811 115529.921875 212.055084 26464.925781 216.049835 31136.419922 218.065918 29411.154297 220.080841 16479.789062 222.096771 85419.515625 230.042114 13882.025391 230.065659 762615.5 234.060532 973182.875 234.085434 8200.839844 235.063507 7329.027344 236.07579 12027.03125 248.076111 1026921.75 252.071075 249890.0625 252.094177 4335.666992 258.059967 8753.131836 266.08667 782654.9375 276.070404 32661.546875 294.081451 1052971.0 294.13562 23044.080078 295.121796 23578.003906 312.016876 29408.892578 312.031494 18911.220703 312.091919 3889232.0 312.150238 64407.828125 312.166901 17625.746094 312.362732 9334.238281 END IONS BEGIN IONS TITLE=CCMSLIB00016355535 PEPMASS=326.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO10/c13-5(7(16)8(17)9(18)11(21)22)3-12-4(10(19)20)1-2-6(14)15/h4-5,7-9,12-13,16-18H,1-3H2,(H,14,15)(H,19,20)(H,21,22)/t4?,5-,7+,8+,9-/m0/s1 INCHIAUX=LPVYEVDLJVXTFI-TVRNQMHDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355535 SCANS=12508 56.050098 25522.833984 57.034111 15506.614258 58.065632 21182.634766 69.033913 31739.550781 70.029152 22372.125 71.013023 34946.640625 72.60128 12037.117188 73.028763 36107.351562 73.171387 12794.380859 74.023972 32721.630859 74.090523 11828.222656 75.044144 15042.991211 79.592506 11938.207031 80.049713 22335.992188 81.033539 43361.546875 81.525574 18726.244141 82.029137 33105.644531 84.044342 43585.105469 84.080963 31452.447266 85.028419 61769.191406 85.084373 16533.482422 86.024162 94997.4375 87.044281 36938.023438 88.021538 36294.480469 88.039879 390710.34375 90.037178 39449.957031 91.954491 14553.999023 92.548912 33671.960938 96.04435 42873.820312 97.028931 138377.765625 99.008133 63434.621094 99.044823 16334.363281 100.021423 19443.71875 100.039688 381117.625 102.055367 177870.265625 103.039017 22164.900391 111.044273 191909.46875 112.965797 12512.066406 114.036774 44666.199219 114.055206 143394.046875 115.03228 16750.636719 115.039253 181828.34375 115.928268 17662.457031 116.034363 148655.328125 116.070686 14789.452148 118.031601 52017.867188 118.050056 108093.382812 124.039047 42512.457031 125.023354 87854.882812 127.039032 62857.464844 128.034302 738699.0625 129.054413 95471.25 130.049301 48579.441406 130.085907 37585.609375 131.033569 21243.435547 131.057083 14368.588867 131.088898 38488.019531 132.047943 71108.359375 132.064957 51028.035156 133.049469 352530.78125 134.034485 16344.482422 134.044754 429891.625 138.054764 75034.742188 139.038879 1200916.125 139.050095 28128.855469 140.069946 16369.199219 142.049835 195217.8125 143.033173 20650.580078 145.049026 14422.49707 146.044708 1384632.5 146.05545 25383.148438 147.064499 76109.234375 148.04248 152160.5 150.058289 256541.125 152.033691 47654.496094 154.049591 24380.550781 155.057144 21227.888672 156.065063 42355.941406 157.049301 122250.234375 158.044968 19777.347656 158.080734 92279.328125 160.042297 15607.09668 160.046494 15658.947266 160.060364 160651.09375 164.069733 32011.039062 166.049271 100596.484375 170.04425 69440.632812 173.068542 71474.796875 174.058502 143288.0 175.059875 91258.757812 176.034027 18699.580078 176.041229 15319.984375 176.054825 114180.75 178.071365 16840.318359 180.028885 15812.915039 180.064819 17823.298828 182.08075 37852.214844 184.060364 293630.21875 188.055222 581543.1875 192.068222 135775.8125 192.08609 92227.367188 193.070038 25672.078125 194.044189 78359.40625 198.039185 36595.753906 200.054718 30021.277344 200.091522 40317.753906 201.062332 30052.080078 202.070663 378537.96875 204.086639 70020.21875 206.065231 21624.253906 208.060638 86710.671875 212.03717 16633.708984 212.055023 145789.71875 214.069916 14921.476562 215.060028 19122.814453 216.050171 33547.578125 218.065643 48235.464844 218.102051 300690.59375 220.081345 179489.640625 226.051559 29177.765625 226.07103 90944.171875 228.068527 14900.537109 230.06575 674364.375 230.089111 20390.652344 234.060654 422613.5625 236.112366 122656.695312 240.049301 29530.429688 244.081375 1051614.0 245.118881 15546.054688 248.076233 1857377.875 248.174835 16423.570312 248.965546 13208.121094 254.067291 31315.464844 256.48587 18241.537109 262.091827 1151283.75 262.132385 21349.298828 263.132324 70251.757812 266.087372 303141.4375 272.05777 62941.8125 272.080658 32741.851562 276.07309 19773.390625 280.102417 1041135.875 280.147461 21568.466797 290.068268 106745.601562 290.09024 58778.355469 291.127777 17599.90625 294.047546 22107.394531 294.081635 795255.1875 294.11557 32598.115234 308.097595 1692549.125 308.154846 38074.976562 309.13736 60246.257812 326.108124 6610279.0 326.161346 233452.109375 326.189789 14967.820312 326.207825 16203.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016355536 PEPMASS=326.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO10/c13-5(7(16)8(17)9(18)11(21)22)3-12-4(10(19)20)1-2-6(14)15/h4-5,7-9,12-13,16-18H,1-3H2,(H,14,15)(H,19,20)(H,21,22)/t4?,5-,7+,8+,9-/m0/s1 INCHIAUX=LPVYEVDLJVXTFI-TVRNQMHDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1860 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355536 SCANS=12509 55.018749 2725.888672 62.759201 2138.29126 68.0504 5462.090332 69.034233 5375.062988 71.013397 8642.244141 73.029297 6303.785645 76.365372 2373.837646 76.54287 2494.543945 78.124138 2747.032715 81.034119 22464.148438 81.525688 2586.409668 82.065933 3705.702148 83.545662 2375.814209 84.039848 3402.16626 84.044998 96021.242188 84.081329 4654.538574 85.029053 18754.113281 85.084686 4047.452148 86.060638 8385.058594 87.044693 4619.703125 92.549507 6713.775391 92.555382 5096.432129 96.044823 35307.207031 97.028778 34553.679688 98.060417 44766.324219 99.044456 9607.625 102.055344 36142.40625 110.060417 7818.060547 111.386398 2716.38623 113.02375 3252.983154 114.055153 118953.75 114.942947 2591.267578 115.039299 19287.929688 116.070801 34098.476562 122.059982 3451.481201 124.075821 9139.147461 124.89563 3077.595703 125.014153 5208.09082 125.023407 129328.867188 125.033127 2981.034424 126.054939 10632.750977 128.07077 19725.246094 130.049896 199455.25 130.086411 5665.215332 131.034027 4382.407227 131.05275 15862.385742 132.065369 29557.316406 133.049545 34174.597656 136.076385 3109.572266 138.054672 12333.201172 140.070572 11952.541016 140.139297 3200.637939 142.04982 156647.171875 143.033478 4387.322266 144.065567 3043.894043 148.04216 4808.610352 148.060349 46824.210938 150.058197 9975.585938 152.07074 12021.040039 153.853119 3186.476807 156.065247 17121.917969 160.060287 76286.03125 162.054611 4604.611816 164.070206 3202.89502 168.065094 3163.034424 170.080978 7127.375977 172.060242 6594.884277 174.059143 3431.463623 174.075607 6872.736328 178.07074 64313.761719 179.074265 4079.134766 180.065445 40143.785156 182.080704 12703.820312 184.060471 39388.800781 185.063675 3154.261719 186.076035 7102.012695 192.069489 3604.039551 193.088974 3596.360107 196.081696 24380.244141 198.075912 150485.90625 198.094421 5342.21875 199.079483 4530.154297 200.091034 6224.315918 202.071243 3231.405273 204.086685 5842.398926 208.060638 28358.578125 210.075684 6403.138672 210.095444 2882.114502 215.078293 4830.935059 216.086197 69934.195312 216.10704 3699.296875 226.070572 37538.746094 227.073868 4254.60791 232.082504 12703.296875 234.096985 13332.023438 244.081268 437861.9375 245.084534 47272.660156 245.120026 4192.008789 250.0923 6365.40332 254.065552 4047.383301 262.091736 318225.75 263.131256 11139.740234 272.07843 5592.978027 280.102264 606989.4375 290.086853 131499.28125 291.090729 19967.283203 291.119568 4191.635742 308.097198 184515.859375 308.153656 5486.963379 309.137604 13659.705078 326.107361 1508440.0 326.167542 34892.964844 326.341156 4092.355225 326.375946 19966.740234 END IONS BEGIN IONS TITLE=CCMSLIB00016355537 PEPMASS=348.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO10/c13-5(7(16)8(17)9(18)11(21)22)3-12-4(10(19)20)1-2-6(14)15/h4-5,7-9,12-13,16-18H,1-3H2,(H,14,15)(H,19,20)(H,21,22)/t4?,5-,7+,8+,9-/m0/s1 INCHIAUX=LPVYEVDLJVXTFI-TVRNQMHDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355537 SCANS=12510 57.540089 2334.683594 60.56955 2008.00293 67.945396 2189.810791 83.060966 32395.583984 88.711372 2273.044189 92.55188 9862.265625 93.339027 2370.676025 95.060669 13706.033203 110.071617 29365.154297 111.055428 26886.369141 112.086967 3269.715332 121.819893 2856.475342 122.071259 11174.460938 124.086983 70523.289062 124.111038 2481.306396 125.023331 6667.924805 132.065628 5763.149902 133.049454 4359.629883 136.037399 2944.460205 138.102432 3318.580322 139.038574 11596.943359 148.112518 2906.519043 154.097778 6989.811035 156.076508 7301.677734 170.092911 6908.258789 176.082169 3186.040283 178.097305 4799.270996 182.091537 4801.619141 188.082092 5647.633301 190.097321 7010.990234 192.085709 4790.208496 200.053314 4911.242676 202.071152 3195.249268 204.087006 4697.168945 212.1026 5027.703613 218.063538 27293.779297 221.861572 2711.831055 224.102859 6122.095215 230.649963 2714.913574 236.102264 3998.283203 248.077179 4660.211914 248.103928 5182.38623 250.068283 4670.40332 252.097488 5828.538086 254.063324 8344.12207 265.112457 2447.696045 266.087372 3884.592285 266.114227 7150.673828 270.108032 82689.140625 284.074707 4387.241211 284.124054 29953.613281 286.140259 3120.535645 288.085144 5735.390625 288.11853 206309.65625 288.151398 5235.202148 298.104065 2834.602051 302.083496 8516.688477 302.134155 174618.796875 304.149445 15117.695312 312.068085 45938.507812 316.113373 5522.552734 327.843506 3064.194092 330.078979 532542.1875 330.126556 33405.972656 348.089813 380382.125 348.139435 621898.75 348.327271 5747.922852 END IONS BEGIN IONS TITLE=CCMSLIB00016355538 PEPMASS=325.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O9/c12-6(15)2-1-4(10(19)20)13-3-5(14)7(16)8(17)9(18)11(21)22/h4-5,7-9,13-14,16-18H,1-3H2,(H2,12,15)(H,19,20)(H,21,22)/t4?,5-,7+,8+,9-/m0/s1 INCHIAUX=BIZUOJGEQWPMPR-TVRNQMHDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355538 SCANS=12511 58.69709 8715.072266 65.119583 9472.8125 66.630028 8024.634766 69.034233 14027.19043 70.065804 24139.556641 71.013542 18467.498047 71.142532 11847.630859 81.03418 104835.109375 84.039909 11101.358398 84.044983 323685.0625 84.081306 94949.703125 85.02887 46948.058594 86.060623 38530.753906 92.548576 18906.068359 92.554153 19990.371094 96.044739 57599.074219 97.028839 143165.515625 98.060402 165874.171875 99.044357 27635.207031 102.055481 61089.226562 107.012604 25005.527344 114.055199 290305.125 115.038933 67846.648438 115.086647 12181.413086 116.070992 25441.173828 124.03949 13688.233398 124.075546 52272.269531 125.023468 283485.625 125.032173 22724.328125 126.054459 22965.074219 128.070953 30996.845703 130.049896 2471133.0 130.086304 98313.828125 132.065659 69228.117188 133.049942 25248.988281 136.075562 15112.77832 138.054565 15963.041992 140.070755 35327.78125 142.049835 792827.0625 142.086121 18804.703125 143.033752 17564.785156 147.076233 27874.519531 152.070572 65503.535156 156.065018 64863.671875 159.076797 14112.500977 160.059998 18531.71875 164.070648 16761.859375 170.081238 39196.035156 172.060623 44743.050781 173.735199 12863.638672 178.070831 251255.5 180.065399 165985.296875 182.081055 39353.394531 184.060318 267593.84375 186.075775 29797.136719 192.086716 32299.933594 196.063019 23991.441406 196.081436 429650.84375 198.058838 10131.783203 198.075867 425944.75 202.070908 20226.005859 208.060333 151182.046875 210.075867 37463.757812 210.095428 19630.669922 216.086533 84349.578125 226.07074 228973.265625 228.086502 29265.724609 231.098007 14111.699219 234.097733 29127.525391 236.055328 30309.421875 244.030029 30945.742188 244.081284 3739489.5 244.111572 17373.117188 244.121994 29938.126953 248.11322 15762.400391 254.066254 56760.917969 261.108307 45395.933594 262.092224 184400.53125 262.128296 111446.632812 272.076202 71127.546875 279.118561 401486.25 280.102509 155756.65625 290.062103 38806.703125 290.086609 2168641.5 307.11322 142321.828125 307.149353 67056.351562 308.097717 44022.9375 308.133575 112291.710938 308.168701 16731.267578 325.124084 4362674.5 325.159851 500699.125 END IONS BEGIN IONS TITLE=CCMSLIB00016355539 PEPMASS=347.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O9/c12-6(15)2-1-4(10(19)20)13-3-5(14)7(16)8(17)9(18)11(21)22/h4-5,7-9,13-14,16-18H,1-3H2,(H2,12,15)(H,19,20)(H,21,22)/t4?,5-,7+,8+,9-/m0/s1 INCHIAUX=BIZUOJGEQWPMPR-TVRNQMHDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1699 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355539 SCANS=12512 57.255959 2064.124023 61.375031 2040.487061 61.403118 2256.700195 86.77459 2716.621826 92.55085 7247.799805 124.037041 37545.101562 132.781433 2285.538818 137.068359 5863.591797 142.440765 2402.400635 151.047791 20971.537109 152.031754 41364.058594 165.061661 2823.557617 172.132446 2857.19165 178.8694 2351.871338 179.726135 2492.68042 182.623077 2289.688477 183.026581 3044.886963 191.078323 3809.175049 200.052307 4553.093262 218.063065 26913.625 234.542877 2515.10376 235.068787 4580.209473 236.05365 3944.882812 250.069107 7146.67627 253.078674 4846.330078 254.062714 7002.157715 259.077454 2865.974609 264.731354 2586.187988 267.092682 2822.884033 284.072784 8494.291992 285.104828 6593.29248 293.073242 3918.423828 294.024231 2786.138672 294.029541 1574.66626 294.057892 73986.820312 301.09903 3313.324707 302.084564 23406.193359 311.08432 42791.148438 312.068542 337788.03125 316.971161 2914.569336 329.095276 249679.671875 329.130127 15995.572266 330.07901 408614.625 342.964264 2541.946289 347.105621 795676.0625 347.140533 44852.542969 END IONS BEGIN IONS TITLE=CCMSLIB00016355540 PEPMASS=254.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C8H15NO8/c10-3(1-9-2-4(11)12)5(13)6(14)7(15)8(16)17/h3,5-7,9-10,13-15H,1-2H2,(H,11,12)(H,16,17)/t3-,5+,6+,7-/m0/s1 INCHIAUX=BTFBOVMCAZJKQK-HJEFZAFNSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355540 SCANS=12513 55.018631 28502.439453 56.050228 97558.132812 57.034481 32624.914062 59.018181 22147.111328 60.042461 23559.611328 60.045189 276709.9375 61.02924 113567.726562 63.520569 28415.509766 65.754181 19588.707031 69.034103 59722.738281 71.013412 157828.6875 73.029083 144739.125 76.03994 561815.4375 80.050194 36788.613281 81.034073 196478.640625 85.02877 108972.671875 86.060387 101782.734375 87.044479 37665.375 88.03981 1946552.5 88.044403 27389.570312 92.551323 85010.601562 97.028748 195134.75 98.060173 75594.140625 99.007973 75442.046875 99.044273 139667.546875 102.055267 397897.03125 103.039589 28845.652344 110.060051 85978.117188 114.055443 58190.535156 115.039238 295489.375 116.070969 25479.630859 117.018219 44353.019531 118.049957 231705.765625 125.014091 48877.144531 125.023354 1181897.375 126.054947 144789.015625 128.034195 56326.796875 128.070587 144155.03125 130.04982 119658.171875 133.039322 30943.375 133.049438 720031.3125 142.04953 121894.898438 143.034241 63849.984375 143.057541 174817.1875 144.048782 31052.525391 144.065445 1799015.75 144.07431 16973.179688 145.334457 25256.896484 145.434235 30906.441406 154.049606 226489.0 156.065292 58118.671875 159.051926 30148.46875 160.060394 202212.640625 162.075851 289645.21875 172.045105 37638.664062 172.06012 889596.0 178.070602 78460.3125 182.0448 85455.625 190.070724 9953965.0 190.105881 56205.757812 200.055206 70507.554688 208.081223 2818195.5 218.065826 150442.921875 236.076065 7955196.0 254.031235 108583.960938 254.043716 53738.207031 254.086563 16010476.0 254.130432 99748.195312 254.141296 111692.039062 254.157043 48300.9375 270.882812 24292.363281 END IONS BEGIN IONS TITLE=CCMSLIB00016355541 PEPMASS=276.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C8H15NO8/c10-3(1-9-2-4(11)12)5(13)6(14)7(15)8(16)17/h3,5-7,9-10,13-15H,1-2H2,(H,11,12)(H,16,17)/t3-,5+,6+,7-/m0/s1 INCHIAUX=BTFBOVMCAZJKQK-HJEFZAFNSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355541 SCANS=12514 50.172939 2223.977783 57.063099 1716.464478 59.209641 2029.48938 69.015739 4611.733398 84.168457 2374.401611 92.54805 4442.007324 92.554291 7464.208496 96.895462 2418.928711 110.021156 5175.82666 172.059891 2323.05835 178.097458 5656.317871 182.041489 11149.06543 182.080658 5038.151855 212.051483 2695.915039 218.063324 12856.743164 230.063965 3844.231445 230.101196 14878.001953 233.496933 2424.243896 258.058014 139162.5625 258.096405 13596.648438 276.005402 13787.080078 276.068542 2269785.0 276.101624 13930.443359 276.118073 13207.344727 276.132385 14218.234375 276.199738 9805.77832 276.267365 18358.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016355542 PEPMASS=353.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O9/c1-5(2)8(12(21)22)15-7(17)4-14-3-6(16)9(18)10(19)11(20)13(23)24/h5-6,8-11,14,16,18-20H,3-4H2,1-2H3,(H,15,17)(H,21,22)(H,23,24)/t6-,8-,9+,10+,11-/m0/s1 INCHIAUX=UHTIMCAWLZGNLP-BEWSIZLOSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355542 SCANS=12515 60.056499 211624.28125 70.065903 383133.25 72.078033 14180.061523 72.08149 185972.34375 81.033897 44128.4375 84.08139 100023.382812 86.060364 36784.367188 86.901047 13083.045898 89.586929 12385.674805 92.547569 29943.580078 92.55352 50018.628906 97.028381 31766.017578 97.076477 76382.8125 98.060417 64691.496094 98.096916 31651.802734 99.044167 19929.322266 103.011192 16124.90332 103.550812 14230.621094 110.059883 15954.892578 112.087128 397965.6875 113.070793 58107.484375 113.107742 15083.118164 113.953987 13439.65625 114.090927 24426.554688 114.102783 774221.0625 114.109756 11814.066406 115.038902 44511.316406 115.086441 35865.34375 116.063004 17083.703125 116.070793 242923.390625 118.086533 210044.6875 125.023308 168277.9375 126.054932 40323.160156 127.086212 35458.804688 128.070633 176611.515625 129.102234 166620.109375 130.0867 43668.15625 130.097397 477631.375 130.107056 26867.746094 133.049133 59250.210938 138.090485 18702.876953 139.099045 26735.234375 140.081161 20396.974609 141.102188 103167.5625 142.085999 43351.207031 144.065414 837089.9375 154.049744 72250.421875 158.0923 979794.8125 158.102097 14849.758789 158.105911 17468.564453 160.250549 13134.007812 162.075912 162717.765625 164.092041 15223.96875 169.096848 15600.045898 171.075745 24373.585938 172.059998 70344.351562 172.095856 46823.929688 174.112305 129378.640625 175.107758 112409.539062 178.070114 70460.03125 186.111816 29338.033203 187.01741 14194.951172 187.10733 107589.125 190.07077 2780783.75 196.081085 105461.125 197.139267 18540.955078 200.054733 52298.445312 202.107361 18752.128906 204.122635 34810.945312 208.081314 2970141.5 208.122269 20762.449219 214.107834 19273.216797 216.133621 17875.599609 218.044006 27396.560547 218.065704 794766.6875 218.100708 32376.550781 219.082245 16616.339844 229.117554 20696.888672 230.101913 475263.25 232.117386 202646.890625 236.076324 14350.003906 248.112488 1516991.75 248.13913 30542.275391 250.128021 641393.75 254.086487 22631.886719 259.12915 32398.972656 260.12442 35742.199219 271.128784 94360.257812 273.107697 16544.087891 275.122284 51444.363281 276.107544 249437.28125 289.138275 144414.625 291.165894 26962.587891 292.149994 50000.695312 293.133789 110226.71875 294.117767 1730132.875 307.149841 201176.25 309.176086 83028.78125 311.14267 20198.572266 317.141144 24301.390625 318.128815 31826.291016 319.114288 38719.546875 335.148438 895406.875 336.139526 366564.625 353.070068 27309.0625 353.161743 9932886.0 353.240051 21220.691406 353.25528 46776.511719 END IONS BEGIN IONS TITLE=CCMSLIB00016355543 PEPMASS=375.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O9/c1-5(2)8(12(21)22)15-7(17)4-14-3-6(16)9(18)10(19)11(20)13(23)24/h5-6,8-11,14,16,18-20H,3-4H2,1-2H3,(H,15,17)(H,21,22)(H,23,24)/t6-,8-,9+,10+,11-/m0/s1 INCHIAUX=UHTIMCAWLZGNLP-BEWSIZLOSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355543 SCANS=12516 50.530239 5917.780273 52.485748 5040.760742 57.19989 5102.659668 68.979073 5136.401367 70.06591 39176.675781 72.66227 5446.564941 74.048737 7340.324707 84.081741 7223.711914 87.232513 5704.068848 90.977089 8731.236328 92.047501 11227.304688 92.552567 21513.738281 93.782967 5787.648926 112.087303 56693.367188 114.102966 11598.241211 134.068985 17660.066406 136.036774 45120.226562 137.068634 7587.39209 138.052597 30874.214844 140.068253 13518.769531 149.068802 30303.429688 150.052521 13856.308594 152.07933 22329.34375 158.0923 14734.018555 162.049973 9663.287109 162.063629 230091.015625 163.084869 7781.857422 165.111069 17463.769531 177.024643 10728.00293 177.061249 22944.09375 178.059647 8936.371094 179.09021 18943.853516 180.074158 353369.28125 182.042175 10491.950195 183.02739 8064.120605 187.021973 10119.130859 191.09053 10405.032227 196.058868 6828.381836 197.102982 8566.081055 200.053268 26545.148438 201.039459 11063.345703 201.110886 30763.222656 209.087708 10159.147461 209.102921 13370.946289 212.052399 25632.701172 214.069107 8491.779297 216.402817 7316.290039 217.095169 6635.650879 218.047546 4163.615234 218.063248 263466.65625 219.082397 23209.464844 220.085297 21379.416016 221.087982 11519.256836 230.063263 152397.0625 239.014053 17776.947266 239.101608 17305.861328 240.050018 11840.5625 252.084412 7820.833984 253.1138 7352.515625 258.058197 366008.71875 258.085999 11163.337891 259.14151 11278.554688 263.108826 18466.90625 269.108643 13502.560547 270.044464 6103.932617 270.094849 8279.978516 276.068726 2206392.0 276.129944 11248.958008 279.094971 20388.847656 280.078217 16980.496094 281.110504 34295.167969 296.120178 8431.258789 297.105255 923079.5625 298.089355 169062.78125 311.125702 18177.361328 314.130432 7736.331055 315.115753 397928.78125 315.153656 11725.963867 316.09967 145134.96875 321.117676 11207.714844 322.100098 15137.067383 323.083771 22030.791016 329.133301 6740.408203 339.127045 1310574.0 340.11087 96859.429688 357.137177 1497218.875 357.173187 7041.115234 358.121979 52813.855469 375.03894 19540.326172 375.138672 4331556.0 375.237732 19218.150391 375.322357 7954.103516 391.742493 7226.051758 END IONS BEGIN IONS TITLE=CCMSLIB00016355544 PEPMASS=334.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C12H19N3O8/c16-7(8(17)9(18)10(19)12(22)23)3-14-6(11(20)21)1-5-2-13-4-15-5/h2,4,6-10,14,16-19H,1,3H2,(H,13,15)(H,20,21)(H,22,23)/t6?,7-,8+,9+,10-/m0/s1 INCHIAUX=SYBYBVWNRYPZOG-IFBLZCKPSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355544 SCANS=12517 53.30481 20687.595703 56.28022 22249.404297 61.340481 21796.65625 72.028343 41622.382812 81.033943 74243.882812 82.049469 24158.984375 82.053726 82262.953125 83.060966 1889237.375 83.065201 34550.070312 83.068314 31386.652344 83.529373 53926.742188 90.997597 27242.658203 92.549637 42977.578125 95.060837 1269824.375 96.044899 82347.789062 97.028999 43691.632812 107.060593 56868.585938 109.063927 127799.789062 110.071541 1012994.25 110.077507 20719.070312 111.055527 1406300.5 111.889862 25970.898438 112.087128 359522.71875 114.055229 62191.847656 115.039009 68166.71875 121.040123 26255.691406 122.071411 527944.8125 124.086983 3424961.0 125.023376 377184.1875 129.500351 25844.839844 132.065369 171048.8125 133.049332 83032.671875 136.086075 75688.078125 138.102509 175211.34375 139.050308 85446.046875 142.050003 43703.390625 144.065399 296756.96875 148.086807 32700.802734 150.102539 125688.03125 152.081924 69704.65625 154.097321 275207.125 156.076645 428748.03125 160.060196 61444.824219 160.086349 41939.996094 161.094391 34865.929688 162.102463 101335.5625 166.09758 50705.707031 168.076874 41429.386719 172.059784 32061.894531 174.102295 73018.375 176.081696 109987.6875 178.071732 346254.28125 178.097076 723636.0 188.054794 156415.609375 188.081635 147822.6875 190.071121 385936.3125 190.097061 534833.0625 194.092178 102717.015625 196.081055 95107.0625 196.108093 189549.40625 206.065094 63449.667969 206.092087 71690.59375 208.080994 246603.703125 208.10791 53921.746094 212.102859 286499.21875 224.102371 326132.5625 226.118393 56708.25 234.061951 58237.480469 234.08728 94053.25 239.737015 28852.138672 242.112335 141259.390625 252.07225 40107.375 252.09729 259787.859375 254.114426 122211.085938 270.108032 5566121.5 272.123566 758564.1875 285.651672 32213.011719 287.363861 34032.730469 288.052094 133737.9375 288.065063 101831.90625 288.11853 18927828.0 288.171387 110136.335938 288.18515 134606.546875 290.134247 1126286.875 290.166565 61981.679688 298.101868 182773.0625 316.113434 1816408.0 319.815735 30062.384766 334.040314 148802.09375 334.123932 24385420.0 334.187561 127571.070312 334.207458 180392.421875 334.305511 41886.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016355545 PEPMASS=334.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1cnc[nH]1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C12H19N3O8/c16-7(8(17)9(18)10(19)12(22)23)3-14-6(11(20)21)1-5-2-13-4-15-5/h2,4,6-10,14,16-19H,1,3H2,(H,13,15)(H,20,21)(H,22,23)/t6?,7-,8+,9+,10-/m0/s1 INCHIAUX=SYBYBVWNRYPZOG-IFBLZCKPSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1762 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355545 SCANS=12518 67.994324 9047.604492 69.725098 8333.625977 70.425858 9916.788086 72.027817 15881.029297 81.033791 15791.8125 82.053436 15896.731445 83.060951 635940.75 83.068283 17177.324219 83.529404 19126.951172 92.549744 34760.203125 92.555054 18899.835938 95.060829 401241.78125 96.044434 19742.546875 97.028664 23058.238281 98.059692 15912.72168 98.929298 9267.685547 99.043823 11170.075195 107.060654 20478.244141 109.063347 32482.947266 109.965042 11418.890625 110.071541 276381.84375 111.055489 357049.90625 112.080757 11828.537109 112.087097 128065.445312 114.055092 16476.726562 115.038879 26087.316406 115.286049 9685.15332 115.518982 10246.69043 118.947548 12218.94043 122.06353 12252.961914 122.07151 139211.65625 123.349716 9966.595703 124.086967 1056693.625 124.094757 11707.287109 125.023376 118721.671875 132.065323 68195.015625 133.049042 34192.535156 136.086288 12150.322266 138.102585 54512.402344 139.050354 24721.617188 142.048889 13132.22168 144.065308 64864.46875 150.10228 30315.726562 152.081482 22526.488281 154.097427 81821.507812 156.076752 112631.140625 160.059967 27694.916016 162.102783 20960.771484 168.076447 17571.650391 174.102325 25707.533203 176.081497 33123.234375 177.08931 21685.980469 178.071655 104554.3125 178.097 229417.59375 188.054718 41400.703125 188.081833 55765.339844 190.070877 133924.84375 190.097076 147455.578125 194.092239 27937.988281 196.08049 16608.345703 196.108246 51779.277344 206.065033 24861.205078 206.092331 25636.111328 208.08139 63983.175781 208.107147 16333.25 212.102966 96483.601562 218.062973 18764.302734 219.066284 14649.65918 224.103012 88986.84375 226.119095 16127.457031 234.060272 34290.609375 234.087845 13223.682617 242.1129 37014.132812 245.081619 48927.808594 252.074051 18319.591797 252.096558 84265.09375 254.112793 48552.734375 270.108002 1762767.625 271.091522 16862.027344 272.123657 222389.53125 280.091034 17580.501953 288.051727 41497.828125 288.065155 27691.949219 288.118469 5899356.0 290.134277 387169.0625 290.167084 20163.898438 295.881256 11280.683594 298.10318 42387.65625 316.113556 578405.9375 334.040009 59739.898438 334.123962 8675887.0 334.189575 47057.503906 334.206787 50503.035156 END IONS BEGIN IONS TITLE=CCMSLIB00016355546 PEPMASS=296.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C1SCC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C10H17NO7S/c12-5(3-11-4-1-2-19-10(4)18)6(13)7(14)8(15)9(16)17/h4-8,11-15H,1-3H2,(H,16,17)/t4-,5-,6+,7+,8-/m0/s1 INCHIAUX=MCWLKUVJDIUOPL-TXXZRHAASA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355546 SCANS=12519 52.15847 3812.27124 52.47929 3669.461914 53.46307 3806.511963 55.018822 4358.404297 56.0504 15761.523438 57.034451 5987.695801 57.627781 3368.258789 61.026779 3711.247803 61.029449 7486.567871 62.531311 4898.418457 68.050041 4217.78418 69.034302 9204.054688 70.062462 8974.794922 70.065781 47323.917969 71.013519 20555.537109 71.069267 9842.304688 72.081482 61838.304688 73.011421 11223.632812 73.029121 17611.201172 81.034027 22828.070312 84.04528 6036.665039 84.081383 95843.796875 85.028961 11937.944336 85.084373 5155.10498 86.096977 52769.964844 87.044411 6128.349609 90.03772 73502.632812 92.409569 4783.569336 92.551399 18920.527344 96.04493 8887.983398 97.0289 39955.0 98.060364 4916.435059 98.096901 21902.177734 98.102173 3917.73584 99.008087 9348.875 99.026817 6079.135254 99.044411 22322.726562 100.076027 16945.267578 101.005852 14159.52832 102.030731 9465.770508 102.037613 250482.171875 102.042847 4087.526123 102.055496 6225.048828 102.091927 24432.382812 103.038971 5178.01416 104.053223 40170.3125 114.037308 14740.999023 114.055107 20781.523438 114.091507 15957.330078 115.039291 58711.535156 116.053146 48934.585938 116.070732 40281.066406 117.018211 5608.784668 117.07431 5751.959961 118.032333 79887.820312 118.07547 12544.084961 118.086433 36215.183594 119.049477 5973.774902 123.044128 20614.792969 124.039299 6187.986328 125.023422 305343.90625 125.033089 4369.483887 126.091293 6204.95166 128.07074 72765.929688 129.074097 27989.865234 130.032227 80739.796875 130.075302 22438.566406 130.086243 62173.941406 131.057816 7230.339844 132.047897 15217.15918 132.065643 81171.71875 132.235245 4815.334961 133.0495 101007.34375 135.054001 12581.567383 142.050171 7634.50293 142.08638 41614.171875 143.033554 9251.563477 143.089966 13089.375977 144.047821 13011.396484 144.091187 16662.792969 144.101929 10963.820312 147.043793 18794.253906 156.101501 6303.32373 158.080902 15768.166992 158.117477 7468.447266 160.042694 10605.401367 160.060379 17772.005859 161.044815 9328.003906 165.05484 36714.390625 168.047729 10631.895508 168.101303 6451.451172 170.081421 19105.216797 170.117844 7533.370605 172.042664 8299.683594 172.096603 26930.535156 173.100189 7122.637207 174.057312 11030.760742 174.100739 12312.357422 174.113602 38237.691406 178.070953 116477.34375 178.085815 13002.633789 180.06636 5724.263184 183.089371 4823.952148 185.10524 7226.692383 186.058121 29517.417969 186.112289 93779.804688 188.073456 5116.528809 192.069336 7762.811035 196.042267 10973.03125 196.08136 12668.682617 198.076538 10912.549805 202.053345 8266.376953 202.106979 18744.597656 204.068756 113839.351562 204.125153 39360.097656 214.053787 37700.6875 214.108063 21270.957031 216.086548 238992.4375 218.102127 14072.541016 220.104431 7929.041992 222.079056 15151.296875 224.230698 5938.848145 230.102081 111539.679688 231.105392 29306.884766 232.04335 2936.111572 232.065964 99067.90625 232.11972 686748.0 234.096878 179135.734375 236.112961 6723.299316 248.086334 7535.659668 248.112549 271109.90625 249.116043 92645.734375 250.074844 1079542.75 250.129166 2162407.75 260.057953 20188.339844 260.105927 4285.426758 268.084595 1277300.25 276.107544 18375.089844 278.068939 535317.25 278.117798 268403.03125 296.011383 11204.180664 296.07962 1620506.125 296.128448 3578698.5 296.19162 8645.390625 296.203522 11084.611328 296.228455 8018.912598 296.327118 5958.97168 END IONS BEGIN IONS TITLE=CCMSLIB00016355547 PEPMASS=310.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_galacturonic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO8/c1-3-5(2)7(11(18)19)13-4-6(14)8(15)9(16)10(17)12(20)21/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t5-,6-,7-,8+,9+,10-/m0/s1 INCHIAUX=WIECYMPPKVTHNB-SWXZISNSSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355547 SCANS=12520 53.478321 2254.005615 55.055161 3811.266113 56.0504 3381.0625 57.034519 2821.631592 66.034882 5235.023438 68.050262 2591.762695 69.034172 6281.124023 70.066307 3850.891113 70.656982 2673.881836 72.081497 87965.320312 73.029213 5774.450684 75.044533 3094.257568 77.535896 5787.858398 81.033897 12335.142578 84.044853 5693.210449 84.076393 6358.807129 84.081337 125578.015625 85.028748 8350.631836 86.091797 5778.678223 86.09697 97441.921875 87.044502 8359.59082 92.548439 4773.212891 92.554482 9210.214844 96.044731 5990.075684 97.028816 18870.824219 98.096817 33154.457031 99.008072 15942.582031 102.091667 60387.289062 103.038971 5375.63916 110.096962 3428.17749 111.044441 37271.394531 113.023903 4460.457031 113.059929 4256.380371 114.055122 10856.897461 114.091713 23607.759766 115.039047 38776.347656 115.820129 2797.125977 118.078659 4232.503418 118.086433 54598.253906 119.03476 4040.987061 124.039146 6388.043945 125.022987 12232.504883 126.091217 3879.108154 127.038986 12241.484375 128.107437 4134.103027 129.054626 22461.259766 130.086243 189394.5625 131.033737 6054.727051 132.065506 48234.625 133.049469 89703.523438 133.057434 2038.568237 138.054764 6609.274414 139.027802 6883.876953 139.038818 240311.375 139.050003 6093.768066 140.070587 3245.630127 140.10672 8687.922852 141.054459 6100.1875 144.101547 19943.125 145.049179 4914.404785 147.06485 11824.99707 150.091202 22187.234375 154.049835 7783.744141 156.065308 11724.131836 156.101807 9359.128906 157.049286 24908.513672 158.117172 16505.693359 160.060089 10655.244141 160.097 6907.992676 163.060272 3447.836182 168.101715 17177.261719 173.22113 3091.719238 174.051025 4822.625977 174.075668 11218.875 174.112259 26579.064453 175.059814 33279.609375 178.086075 18009.027344 184.097183 3513.615479 185.104965 9835.743164 186.112228 109580.203125 192.069138 2977.509277 192.086349 95791.210938 192.099976 4657.178711 196.097397 17978.449219 202.107513 8742.620117 204.122665 45522.738281 210.112274 69970.992188 214.106781 15404.075195 220.117905 12481.96582 224.092072 4387.652344 228.122772 143900.015625 228.145706 6994.270996 232.11763 296588.3125 238.106186 3960.355957 246.081299 4609.802246 246.13327 802003.75 250.074493 4871.600098 250.128464 12691.469727 256.117889 7119.119629 264.085754 16161.334961 264.098206 15221.404297 264.143768 2461906.5 264.201813 14741.513672 278.123138 97008.25 282.099915 11568.212891 292.085632 7700.619141 292.138458 236738.671875 310.074036 13588.192383 310.091187 38110.480469 310.10672 13651.359375 310.149109 2853352.75 310.20813 11689.823242 310.222351 13293.878906 310.248871 14428.075195 310.309326 4358.698242 310.345795 4196.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016355548 PEPMASS=310.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_galacturonic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO8/c1-3-5(2)7(11(18)19)13-4-6(14)8(15)9(16)10(17)12(20)21/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t5-,6-,7-,8+,9+,10-/m0/s1 INCHIAUX=WIECYMPPKVTHNB-SWXZISNSSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355548 SCANS=12521 52.082619 6213.92041 54.844261 5087.902344 65.735428 4761.456055 66.034866 12959.110352 66.036102 4320.835938 66.037781 5252.077637 66.728027 5707.961914 69.034187 8402.791992 69.070663 25619.78125 70.066383 15402.271484 71.013527 13816.073242 73.029243 11483.922852 75.669731 5541.63916 77.535843 13215.851562 81.033958 32093.181641 84.081673 6552.72998 85.02877 12904.181641 86.096947 180265.34375 88.039619 13976.859375 92.522583 5187.349609 92.548729 13853.742188 92.554733 11402.602539 96.044693 13174.883789 97.028893 34049.769531 98.060303 10410.634766 98.096817 137857.640625 99.00811 7700.77832 99.044128 10616.623047 99.252838 6417.488281 100.11248 84283.273438 102.037582 17901.921875 102.055382 12863.53418 104.053619 31528.931641 112.112518 35547.425781 114.054932 22272.677734 115.039284 61033.296875 116.052971 59741.804688 116.070831 9500.245117 116.10704 37854.96875 118.085541 6247.175293 124.039673 6151.852051 125.023354 221800.671875 125.030937 4184.40918 128.106766 23155.240234 128.640945 5626.48877 130.067993 17994.601562 132.047516 24198.144531 132.065414 97976.273438 132.101868 69464.6875 133.031616 26066.171875 133.049423 81961.195312 139.038589 26401.875 142.049835 11259.072266 143.033722 8933.141602 144.047836 14321.035156 144.101852 90850.859375 148.042831 37703.699219 150.058029 14489.15625 153.114517 7084.836426 158.117157 35625.8125 160.059784 28537.685547 161.04303 8312.09082 166.121674 11195.793945 168.153397 6926.392578 170.117477 12084.53125 172.13298 25783.224609 173.151917 6918.095215 178.07077 156124.171875 184.078491 7958.186035 184.133102 19550.445312 188.128036 115462.875 192.086334 13569.957031 196.080902 7813.230957 198.076584 6723.9375 199.120529 13279.856445 200.127838 147926.78125 210.112274 22006.085938 216.068939 22833.892578 216.086731 18197.847656 216.123169 17018.367188 218.138199 104564.976562 228.068695 9847.256836 228.122894 37264.101562 230.101547 22462.695312 232.063629 13062.510742 232.097473 9784.660156 234.133362 31621.664062 246.080597 60528.699219 246.133286 1564625.0 248.112793 28524.65625 250.073761 21577.542969 264.088562 146213.640625 264.143799 5183178.0 264.20163 33325.597656 274.075287 9437.40332 282.100128 183165.59375 292.085022 158616.109375 292.138275 323703.71875 310.096497 450127.75 310.149078 4786950.0 310.206573 23818.349609 310.222748 23529.421875 310.248871 32777.402344 END IONS BEGIN IONS TITLE=CCMSLIB00016355549 PEPMASS=310.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_galacturonic acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO8/c1-3-5(2)7(11(18)19)13-4-6(14)8(15)9(16)10(17)12(20)21/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t5-,6-,7-,8+,9+,10-/m0/s1 INCHIAUX=WIECYMPPKVTHNB-SWXZISNSSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355549 SCANS=12522 54.897678 2056.500977 66.721893 2220.149414 69.070793 3469.857666 70.066254 3212.895264 77.805847 2214.931152 81.033913 8020.177246 84.081558 4870.210449 85.028748 5275.088379 85.631462 2318.469238 86.096977 33364.128906 88.021858 4180.175781 88.039749 3026.434082 90.03759 3883.130615 92.55014 5537.019531 97.028687 8988.103516 97.102463 2539.575439 98.060707 3019.67749 98.096939 26111.423828 99.044571 3365.911133 100.112267 12277.231445 102.037651 15143.896484 102.055344 3362.075195 103.301964 2599.401611 104.053169 25195.197266 105.071426 2391.599121 109.888779 2813.956787 111.044518 2542.759521 112.112183 6186.570801 113.024651 2741.272217 114.055267 6020.63916 115.039169 12851.585938 116.052994 34317.523438 116.070938 4687.275391 116.107079 7062.743164 125.023376 50029.789062 127.038918 3849.618896 128.106934 4491.828613 130.031906 7614.449707 130.049835 8473.386719 130.06842 10264.296875 131.053131 8718.904297 132.047668 17020.041016 132.065247 14057.245117 132.101791 9448.253906 133.032654 3067.83667 133.049301 19754.238281 139.039078 12562.376953 144.047653 12451.21875 144.101822 17715.970703 146.081223 3902.517822 148.042603 37832.003906 150.058136 8343.244141 158.062714 4154.164062 158.081573 3369.257568 158.117172 5097.533203 160.060287 5616.080566 166.122604 3574.266602 170.06221 4126.117188 171.084534 3221.080078 172.133011 4833.902344 178.070816 28307.699219 181.089493 2898.716553 184.132584 3494.0625 186.091766 4880.342773 188.055161 5459.012207 188.127441 17221.738281 192.08638 9471.322266 200.127899 27977.652344 204.068115 3006.912842 216.068222 7663.585938 216.086502 5839.431641 216.122345 2927.987549 218.137909 16626.236328 228.123001 10380.423828 229.089981 23349.884766 230.102554 16803.994141 232.063889 3512.653809 233.07579 2865.827148 234.134842 3077.906494 246.079468 17825.595703 246.133331 258237.28125 248.113449 14127.973633 250.073349 19345.119141 250.129318 3476.612793 264.089661 76254.992188 264.14386 907312.0625 265.104126 2905.055664 274.072723 3338.981201 275.094421 9060.001953 278.068756 6487.943359 282.100372 100068.914062 292.083344 77047.125 292.13736 53324.929688 310.094971 288837.9375 310.149017 908139.5625 310.245972 19581.216797 310.347107 5067.456055 END IONS BEGIN IONS TITLE=CCMSLIB00016355550 PEPMASS=332.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO8/c1-3-5(2)7(11(18)19)13-4-6(14)8(15)9(16)10(17)12(20)21/h5-10,13-17H,3-4H2,1-2H3,(H,18,19)(H,20,21)/t5-,6-,7-,8+,9+,10-/m0/s1 INCHIAUX=WIECYMPPKVTHNB-SWXZISNSSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355550 SCANS=12523 56.941528 2422.772461 83.031357 4808.422363 85.801468 2440.719971 90.976959 12034.993164 92.552429 19428.75 99.989326 3073.624023 117.898453 2733.314941 158.963577 9432.017578 159.966827 5609.557617 194.0224 5210.500488 195.025787 3592.488281 196.01738 25472.458984 200.052094 14821.852539 201.037155 11796.34375 215.052505 11898.768555 224.090424 5268.554688 227.95459 4728.115234 232.078812 586982.625 243.903809 3101.247314 274.693878 3036.079102 279.254822 2997.423828 286.125 34727.683594 300.104889 24610.154297 307.435089 3264.575928 314.066101 3628.551514 314.120789 66605.617188 332.047058 11361.84668 332.076263 50405.71875 332.076935 49000.171875 332.130981 2221646.25 332.21286 13972.967773 337.397186 2958.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016355551 PEPMASS=325.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O8/c13-4-2-1-3-6(11(19)20)14-5-7(15)8(16)9(17)10(18)12(21)22/h6-10,14-18H,1-5,13H2,(H,19,20)(H,21,22)/t6?,7-,8+,9+,10-/m0/s1 INCHIAUX=CBICTGFUCBVYTC-IFBLZCKPSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355551 SCANS=12524 51.473991 5962.857422 53.03936 7887.009277 55.019001 36117.128906 56.050449 15066.216797 56.053139 6649.872559 56.756271 7890.097656 57.0345 10794.632812 61.019291 26237.990234 61.029659 11482.628906 65.51638 7930.970215 68.050232 67189.179688 69.034142 43866.324219 70.065903 28769.482422 71.01355 62091.355469 71.049828 9582.889648 72.045128 7272.194336 72.52037 10741.901367 72.916168 7016.47998 73.029121 11205.287109 77.132263 8540.271484 81.034126 422266.9375 81.279404 25942.882812 82.066063 10504.900391 83.708794 7908.572754 84.044983 1284002.625 84.081383 165298.640625 85.028923 188861.40625 86.060654 153692.21875 87.044662 34628.890625 95.012947 11293.572266 96.038902 19206.439453 96.044838 253482.9375 97.028839 602471.3125 98.060463 687406.4375 99.008263 19633.628906 99.044449 100979.851562 100.039688 21465.533203 101.071404 22247.376953 102.055344 230716.421875 103.0392 10921.96875 107.013313 76225.148438 110.060432 28804.433594 112.03968 36369.820312 112.075546 12134.111328 113.024017 19756.666016 114.055191 1248403.25 115.039253 267568.15625 115.08696 23620.330078 116.07103 40670.898438 124.039322 14553.444336 124.075706 140780.671875 124.084099 15805.772461 125.023407 997068.1875 125.042877 10323.230469 126.055023 117685.625 128.070541 128380.953125 130.029816 55172.566406 130.033951 47561.886719 130.049911 9194216.0 130.070404 65854.820312 130.075623 11323.223633 130.086166 110391.703125 132.065445 237196.125 133.049393 109908.195312 134.060516 16333.401367 136.075516 64463.359375 138.054657 92985.132812 140.070435 138358.0625 141.018082 18577.548828 142.04982 3184218.75 142.073334 22345.185547 142.086136 21741.648438 143.033829 105111.632812 147.076385 116678.523438 150.076096 29619.216797 152.070541 224957.328125 154.050018 11694.799805 154.086258 9692.918945 156.065308 229202.703125 159.076691 48394.316406 160.060364 69099.671875 161.04425 30128.382812 162.054733 56299.652344 164.070511 66220.914062 168.065063 47908.636719 170.081116 161934.3125 171.636383 8972.476562 172.060287 156650.65625 178.070862 865868.0625 180.065308 605324.75 182.04422 9815.9375 182.080551 113460.5 184.060318 1073237.625 186.076035 187869.203125 190.050003 23346.708984 196.064697 35041.984375 196.081421 1441236.375 198.075974 1540892.5 200.091385 45859.105469 202.070999 44803.042969 208.060303 599080.9375 210.075821 156014.0625 210.095245 12469.293945 214.070084 20531.644531 215.104385 9230.231445 216.086655 323156.375 218.421692 9491.273438 220.081802 26971.945312 226.070755 875757.8125 228.086884 90315.625 231.097824 41865.625 234.096939 72013.640625 236.055145 88057.71875 243.097305 23106.105469 244.014511 31640.457031 244.029663 86702.257812 244.039825 84857.28125 244.081345 12478769.0 244.122284 82605.742188 244.133743 84110.210938 248.076736 36077.179688 254.065674 179731.609375 261.107971 151789.984375 262.091888 720236.875 262.127716 147256.09375 266.085876 43120.078125 272.076294 256066.671875 279.118439 1288237.125 280.070892 17484.246094 280.102356 546574.625 289.101257 12978.908203 289.135132 11737.128906 289.999146 17493.082031 290.019226 38437.398438 290.033417 30867.630859 290.086609 6190968.0 290.140564 30933.726562 290.154388 38475.125 290.172455 14427.355469 307.113556 438458.8125 307.148834 60668.894531 308.097015 127699.523438 308.133484 111673.90625 325.044098 77857.929688 325.059662 68146.65625 325.123871 11547425.0 325.157501 549138.25 325.20517 82281.46875 325.272522 14787.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016355552 PEPMASS=325.157 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H24N2O8/c13-6(11(19)20)3-1-2-4-14-5-7(15)8(16)9(17)10(18)12(21)22/h6-10,14-18H,1-5,13H2,(H,19,20)(H,21,22)/t6?,7-,8+,9+,10-/m0/s1 INCHIAUX=VCSFDLDSCAVLHM-IFBLZCKPSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355552 SCANS=12525 51.473991 5962.857422 53.03936 7887.009277 55.019001 36117.128906 56.050449 15066.216797 56.053139 6649.872559 56.756271 7890.097656 57.0345 10794.632812 61.019291 26237.990234 61.029659 11482.628906 65.51638 7930.970215 68.050232 67189.179688 69.034142 43866.324219 70.065903 28769.482422 71.01355 62091.355469 71.049828 9582.889648 72.045128 7272.194336 72.52037 10741.901367 72.916168 7016.47998 73.029121 11205.287109 77.132263 8540.271484 81.034126 422266.9375 81.279404 25942.882812 82.066063 10504.900391 83.708794 7908.572754 84.044983 1284002.625 84.081383 165298.640625 85.028923 188861.40625 86.060654 153692.21875 87.044662 34628.890625 95.012947 11293.572266 96.038902 19206.439453 96.044838 253482.9375 97.028839 602471.3125 98.060463 687406.4375 99.008263 19633.628906 99.044449 100979.851562 100.039688 21465.533203 101.071404 22247.376953 102.055344 230716.421875 103.0392 10921.96875 107.013313 76225.148438 110.060432 28804.433594 112.03968 36369.820312 112.075546 12134.111328 113.024017 19756.666016 114.055191 1248403.25 115.039253 267568.15625 115.08696 23620.330078 116.07103 40670.898438 124.039322 14553.444336 124.075706 140780.671875 124.084099 15805.772461 125.023407 997068.1875 125.042877 10323.230469 126.055023 117685.625 128.070541 128380.953125 130.029816 55172.566406 130.033951 47561.886719 130.049911 9194216.0 130.070404 65854.820312 130.075623 11323.223633 130.086166 110391.703125 132.065445 237196.125 133.049393 109908.195312 134.060516 16333.401367 136.075516 64463.359375 138.054657 92985.132812 140.070435 138358.0625 141.018082 18577.548828 142.04982 3184218.75 142.073334 22345.185547 142.086136 21741.648438 143.033829 105111.632812 147.076385 116678.523438 150.076096 29619.216797 152.070541 224957.328125 154.050018 11694.799805 154.086258 9692.918945 156.065308 229202.703125 159.076691 48394.316406 160.060364 69099.671875 161.04425 30128.382812 162.054733 56299.652344 164.070511 66220.914062 168.065063 47908.636719 170.081116 161934.3125 171.636383 8972.476562 172.060287 156650.65625 178.070862 865868.0625 180.065308 605324.75 182.04422 9815.9375 182.080551 113460.5 184.060318 1073237.625 186.076035 187869.203125 190.050003 23346.708984 196.064697 35041.984375 196.081421 1441236.375 198.075974 1540892.5 200.091385 45859.105469 202.070999 44803.042969 208.060303 599080.9375 210.075821 156014.0625 210.095245 12469.293945 214.070084 20531.644531 215.104385 9230.231445 216.086655 323156.375 218.421692 9491.273438 220.081802 26971.945312 226.070755 875757.8125 228.086884 90315.625 231.097824 41865.625 234.096939 72013.640625 236.055145 88057.71875 243.097305 23106.105469 244.014511 31640.457031 244.029663 86702.257812 244.039825 84857.28125 244.081345 12478769.0 244.122284 82605.742188 244.133743 84110.210938 248.076736 36077.179688 254.065674 179731.609375 261.107971 151789.984375 262.091888 720236.875 262.127716 147256.09375 266.085876 43120.078125 272.076294 256066.671875 279.118439 1288237.125 280.070892 17484.246094 280.102356 546574.625 289.101257 12978.908203 289.135132 11737.128906 289.999146 17493.082031 290.019226 38437.398438 290.033417 30867.630859 290.086609 6190968.0 290.140564 30933.726562 290.154388 38475.125 290.172455 14427.355469 307.113556 438458.8125 307.148834 60668.894531 308.097015 127699.523438 308.133484 111673.90625 325.044098 77857.929688 325.059662 68146.65625 325.123871 11547425.0 325.157501 549138.25 325.20517 82281.46875 325.272522 14787.353516 END IONS BEGIN IONS TITLE=CCMSLIB00016355553 PEPMASS=328.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO8S/c1-21-3-2-5(10(17)18)12-4-6(13)7(14)8(15)9(16)11(19)20/h5-9,12-16H,2-4H2,1H3,(H,17,18)(H,19,20)/t5-,6-,7+,8+,9-/m0/s1 INCHIAUX=VJHBLIZMJAXHLH-ABXGFROZSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355553 SCANS=12526 54.02071 47567.121094 56.050381 285484.65625 57.03437 72826.140625 60.045139 49237.546875 61.008789 77973.789062 61.01141 681387.3125 61.029678 62098.15625 63.725079 43847.476562 68.050247 269865.09375 69.034317 125669.101562 70.065918 243198.953125 70.523903 72415.054688 71.013481 230059.5625 73.011177 89672.226562 73.029213 67975.882812 75.026871 195685.78125 81.03405 233893.65625 82.024673 158902.359375 82.065651 52226.628906 84.045227 67366.210938 85.028931 312631.59375 87.026917 775001.125 87.044579 93262.984375 88.039818 2387106.25 89.04245 180778.234375 90.037651 231518.265625 92.553886 89883.90625 94.531914 54734.433594 96.044891 82236.507812 97.028687 508121.3125 98.060219 130739.398438 99.008179 106357.460938 99.044312 213513.3125 100.076187 119222.445312 102.037613 330780.71875 102.055389 534891.3125 103.039429 70646.71875 104.0532 1526219.625 105.00103 84571.46875 105.037193 222440.328125 110.060364 101237.070312 110.982201 52884.433594 112.076057 79967.609375 114.03788 69896.070312 114.055031 587135.6875 115.039177 633364.5625 116.053009 216161.453125 116.070686 73245.671875 118.031952 87385.101562 118.068733 617200.875 124.03894 60691.019531 124.075798 90410.039062 125.023376 4562795.0 128.070297 204559.296875 130.03331 50923.246094 130.068512 93296.71875 132.047943 110104.3125 132.065414 1045048.1875 133.031738 16417753.0 133.049149 1123060.625 134.062622 81973.585938 136.075089 273919.53125 142.049866 93975.539062 142.086487 131126.515625 143.033936 139040.609375 144.047623 75103.609375 146.063065 129165.304688 150.040344 57797.90625 150.058273 2249471.5 152.070663 109407.03125 154.086456 116529.351562 158.081314 194735.453125 160.060242 435133.4375 162.057999 1183234.5 170.08107 1373126.5 170.095612 73779.601562 172.060364 73811.390625 174.075897 82861.304688 176.073975 113745.421875 178.070709 1627047.5 180.06543 426556.15625 184.357101 59716.949219 188.055481 63385.441406 188.075027 94608.742188 188.09137 492046.09375 190.071411 242614.75 190.087479 62813.371094 192.068649 136424.296875 196.081741 351803.25 198.075897 460728.40625 200.073853 82081.40625 204.069077 187568.703125 206.084335 388381.0 216.086365 11650691.0 217.076187 113037.25 218.064865 109059.078125 218.083969 948396.4375 222.07872 68929.828125 228.069382 154829.8125 232.063019 51510.011719 234.096939 17585448.0 234.144684 90750.125 236.094116 464103.5625 244.080948 71185.210938 246.07933 446580.21875 250.07402 1905928.125 250.100204 58088.140625 252.089828 147070.90625 260.058655 68675.796875 262.091858 491111.625 264.08963 13890461.0 268.084656 3144443.0 278.070343 60427.710938 280.102661 633946.375 282.03598 172831.8125 282.100159 33603740.0 282.14978 172251.375 282.164978 228800.421875 310.094849 7761743.0 328.022827 407357.21875 328.105469 68571776.0 328.18631 418309.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016355554 PEPMASS=328.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO8S/c1-21-3-2-5(10(17)18)12-4-6(13)7(14)8(15)9(16)11(19)20/h5-9,12-16H,2-4H2,1H3,(H,17,18)(H,19,20)/t5-,6-,7+,8+,9-/m0/s1 INCHIAUX=VJHBLIZMJAXHLH-ABXGFROZSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1228 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355554 SCANS=12527 55.018681 7413.597168 56.050381 50781.675781 57.034328 15031.238281 61.011452 7123.021973 61.029362 12666.350586 61.113579 5396.295898 62.517609 6998.848145 67.020187 8703.297852 68.050163 24838.072266 69.034393 21259.259766 70.066177 16527.083984 71.013474 51605.167969 72.479622 5946.462891 73.011383 77977.140625 73.028954 30373.287109 75.026993 11622.166992 79.909477 5251.904785 81.034119 33327.773438 82.024742 18477.978516 82.550308 5483.76709 83.013527 10102.908203 84.044937 8204.757812 85.028976 46055.273438 86.06057 7514.039062 87.044617 17231.337891 88.022087 18019.539062 88.040161 9024.955078 89.024406 7784.781738 89.754646 6317.254395 90.032021 13419.101562 90.037727 307708.5625 92.548897 18094.841797 92.555191 15268.035156 96.044937 25344.388672 97.028862 98168.796875 97.629967 6084.619629 98.060081 10927.077148 99.00811 10929.893555 99.044388 36638.671875 100.021919 68751.226562 102.037598 456170.59375 102.042778 8363.503906 102.048241 8656.033203 102.055328 122300.726562 102.061691 9994.326172 103.039337 10424.766602 104.053223 169898.0625 110.060547 8199.097656 113.023956 10295.450195 114.037613 91032.992188 114.054962 89477.390625 115.03923 106397.476562 116.053146 69107.195312 116.070679 22356.861328 118.032356 104241.679688 124.039131 10379.666016 124.075531 7655.491211 125.023407 847911.6875 125.033028 13325.619141 128.070618 18463.65625 130.032272 67653.210938 131.057465 5398.689941 132.048004 120526.28125 132.065353 162046.703125 132.075607 7917.330078 133.032059 20903.841797 133.049484 180198.65625 134.063263 65841.601562 136.075806 12089.610352 140.052658 14613.142578 140.070633 7227.055176 142.049393 10578.916992 142.086121 14210.083008 143.033737 11325.023438 144.047745 124693.390625 144.065231 7552.289062 146.063324 6185.915039 148.042709 41021.28125 150.058304 265586.53125 150.07196 7038.585449 150.075897 7889.306152 152.054611 6990.908691 152.069839 7313.73877 154.086151 9031.866211 156.065811 6489.733398 158.063889 38735.535156 158.080826 64727.925781 159.013199 6666.645996 160.04245 24105.681641 160.060379 40699.746094 161.044937 7625.297363 162.044342 11760.799805 162.058167 358447.09375 168.047562 11729.711914 170.06485 12683.047852 170.080765 108104.242188 174.057999 61250.742188 176.054825 6061.643555 176.073822 36604.609375 178.070786 256999.09375 180.065063 29342.455078 186.058487 35765.21875 188.075409 13061.926758 188.091721 33157.863281 192.068817 59992.867188 196.081726 75226.59375 198.059021 12118.858398 198.076401 37406.738281 200.074493 6444.504395 204.049438 13278.692383 204.068863 291981.1875 204.086151 17404.78125 206.085266 6958.564453 214.052917 34803.464844 216.069809 27515.802734 216.086472 978042.8125 217.076462 16903.535156 219.071579 18574.277344 222.079102 82303.875 228.069122 42688.003906 232.064224 72945.929688 234.097427 873382.875 235.847397 6289.57373 241.96199 6478.986816 246.079285 18801.486328 250.074036 2639538.25 250.127762 18663.003906 252.089722 41475.011719 256.065094 6859.306641 260.058472 71154.046875 264.089752 119544.226562 268.02356 30019.998047 268.084564 4211411.0 268.143555 20978.064453 278.069092 73123.523438 282.101349 31483.773438 292.085297 14439.318359 296.079742 35661.507812 310.095001 1158535.125 320.818115 6422.664062 328.105591 7862900.0 328.186676 47227.621094 332.81955 7932.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016355555 PEPMASS=350.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO8S/c1-21-3-2-5(10(17)18)12-4-6(13)7(14)8(15)9(16)11(19)20/h5-9,12-16H,2-4H2,1H3,(H,17,18)(H,19,20)/t5-,6-,7+,8+,9-/m0/s1 INCHIAUX=VJHBLIZMJAXHLH-ABXGFROZSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355555 SCANS=12528 55.08231 5737.633301 62.937931 4876.838867 66.054123 4868.01416 66.345917 5099.450684 67.094543 5029.97168 71.402481 5534.742188 83.060829 8955.139648 87.519897 15889.044922 88.37896 7014.80127 92.552223 34097.722656 110.07122 7418.552246 119.567253 5192.793945 124.086853 15130.049805 127.018822 172407.375 127.027809 4841.296875 155.013519 287272.84375 157.010788 7722.54541 168.045029 8177.015625 172.040375 20760.949219 172.240936 7406.352539 184.040329 40114.859375 187.021622 13262.166992 194.060822 7570.92627 200.052628 79108.3125 201.037033 26069.380859 218.040756 13624.713867 218.063187 669944.625 238.068604 13964.049805 248.108307 6376.418945 256.08017 100533.960938 272.113098 14482.526367 272.351135 6445.225586 284.073364 8069.720215 284.123749 6523.18457 286.071289 11139.845703 286.12973 14851.975586 288.087738 13490.044922 290.123169 29190.884766 294.118073 7719.38623 297.9039 7673.086426 302.08371 17769.320312 302.135315 10213.838867 303.136383 13758.474609 304.082733 74564.046875 304.138824 56998.214844 311.145203 17053.158203 314.065277 16935.080078 332.076813 1016392.5625 349.948639 9108.048828 349.972168 22934.861328 349.998566 66084.617188 350.016388 61329.527344 350.087433 9033744.0 350.132812 132945.34375 350.153961 76227.15625 350.178345 54046.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016355556 PEPMASS=350.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO8S/c1-21-3-2-5(10(17)18)12-4-6(13)7(14)8(15)9(16)11(19)20/h5-9,12-16H,2-4H2,1H3,(H,17,18)(H,19,20)/t5-,6-,7+,8+,9-/m0/s1 INCHIAUX=VJHBLIZMJAXHLH-ABXGFROZSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1230 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355556 SCANS=12529 72.299004 5407.821777 87.51992 11404.09082 92.553574 25496.697266 93.774094 5358.231445 95.436493 6251.551758 118.086693 8554.067383 129.102539 11400.484375 136.994446 6658.374512 140.671021 5331.788574 145.191956 5587.687012 157.010635 15169.988281 160.395645 5581.759277 162.049698 8103.220703 171.025879 5683.656738 172.039688 17311.246094 175.107773 10366.15625 176.110825 10970.043945 184.04007 42262.367188 201.037415 39959.460938 214.051117 14261.802734 216.045578 6099.985352 219.04892 7846.838867 219.07135 497824.5625 219.093094 14591.438477 220.074448 9987.615234 244.06102 12068.611328 256.059692 24319.212891 256.082855 31978.248047 270.076324 7093.92041 274.071838 75126.125 286.071228 14221.646484 287.058136 18758.707031 288.086823 12962.970703 290.065887 18108.220703 300.051117 16321.810547 304.083191 10947.068359 314.065857 11027.958984 318.061188 171069.703125 320.926117 6192.277832 332.076752 678987.8125 349.973328 15458.511719 349.998505 45023.660156 350.016174 41621.425781 350.087494 6894350.0 350.157104 29354.457031 350.17746 51967.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016355557 PEPMASS=311.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O8/c12-3-1-2-5(10(18)19)13-4-6(14)7(15)8(16)9(17)11(20)21/h5-9,13-17H,1-4,12H2,(H,18,19)(H,20,21)/t5?,6-,7+,8+,9-/m0/s1 INCHIAUX=IUTPJRUBKFEKDS-YOBQRZKDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355557 SCANS=12530 50.47097 22371.5 50.684608 21644.333984 52.459061 21997.710938 55.960232 31104.755859 60.04525 268109.15625 68.05014 32458.060547 69.034531 65213.222656 70.062523 33373.457031 70.065849 265316.25 71.013519 75313.085938 73.029083 29962.714844 74.02446 153588.59375 77.775589 53207.082031 81.034187 72172.3125 82.029427 66327.59375 84.04493 70213.265625 85.02906 72614.039062 86.024178 252700.890625 87.044594 51408.429688 87.055969 214376.9375 88.039871 2111561.75 88.044762 32377.152344 88.08876 26860.158203 91.801643 28167.580078 92.548363 62967.230469 92.55381 75970.539062 96.044701 98700.796875 97.02301 39976.285156 97.028809 494191.40625 98.060219 64053.992188 99.044533 31751.230469 100.03968 320577.15625 101.071503 93505.007812 102.055267 87011.6875 103.039452 31746.994141 104.034531 150640.375 113.023537 414532.90625 114.055222 161850.84375 115.039238 392849.4375 116.034248 72638.039062 116.070862 450092.625 122.885902 26919.933594 124.039207 125576.859375 125.023407 1026723.0 126.05484 91826.875 128.034424 198849.3125 128.070709 41707.414062 130.050018 56709.152344 132.065506 263797.75 133.049377 369566.65625 133.060608 664711.9375 142.04985 723017.3125 143.033539 118455.132812 144.065018 44066.234375 145.060532 513900.09375 145.602966 35195.722656 146.044678 324215.75 152.034546 95349.367188 154.050064 31170.408203 160.060287 1931327.625 160.07135 43156.109375 161.044098 70689.46875 166.049469 48919.894531 170.044601 533217.0 178.056 23171.394531 178.07074 898636.1875 184.060608 125726.820312 188.020142 74303.835938 188.055191 11488923.0 196.081512 293806.125 198.039261 515034.0 201.087601 38613.390625 202.071167 186959.34375 204.086823 141792.96875 206.065811 2508353.5 206.086365 37589.664062 211.071014 56155.992188 212.053375 42557.003906 216.050156 123483.3125 217.081055 109861.960938 229.08223 156265.59375 230.065735 1975987.5 230.091324 37652.277344 230.102295 94429.226562 234.060547 11630488.0 234.110168 92080.828125 247.092102 1195673.5 248.076126 2365140.0 248.111786 272876.84375 252.070984 4277457.0 265.073212 60539.15625 265.102661 2585236.25 266.086487 349289.5625 275.085754 38574.3125 275.123291 123018.757812 276.071075 305470.90625 276.104797 66921.976562 293.097748 3300862.5 293.132629 293398.5625 294.081268 136867.765625 294.117981 384472.21875 311.032501 139458.8125 311.108124 21886566.0 311.141754 1063523.75 311.171265 49556.042969 311.183319 118951.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016355558 PEPMASS=311.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_galacturonic acid (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H22N2O8/c12-5(10(18)19)2-1-3-13-4-6(14)7(15)8(16)9(17)11(20)21/h5-9,13-17H,1-4,12H2,(H,18,19)(H,20,21)/t5?,6-,7+,8+,9-/m0/s1 INCHIAUX=KXHFXHONZVEFFD-YOBQRZKDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355558 SCANS=12531 50.47097 22371.5 50.684608 21644.333984 52.459061 21997.710938 55.960232 31104.755859 60.04525 268109.15625 68.05014 32458.060547 69.034531 65213.222656 70.062523 33373.457031 70.065849 265316.25 71.013519 75313.085938 73.029083 29962.714844 74.02446 153588.59375 77.775589 53207.082031 81.034187 72172.3125 82.029427 66327.59375 84.04493 70213.265625 85.02906 72614.039062 86.024178 252700.890625 87.044594 51408.429688 87.055969 214376.9375 88.039871 2111561.75 88.044762 32377.152344 88.08876 26860.158203 91.801643 28167.580078 92.548363 62967.230469 92.55381 75970.539062 96.044701 98700.796875 97.02301 39976.285156 97.028809 494191.40625 98.060219 64053.992188 99.044533 31751.230469 100.03968 320577.15625 101.071503 93505.007812 102.055267 87011.6875 103.039452 31746.994141 104.034531 150640.375 113.023537 414532.90625 114.055222 161850.84375 115.039238 392849.4375 116.034248 72638.039062 116.070862 450092.625 122.885902 26919.933594 124.039207 125576.859375 125.023407 1026723.0 126.05484 91826.875 128.034424 198849.3125 128.070709 41707.414062 130.050018 56709.152344 132.065506 263797.75 133.049377 369566.65625 133.060608 664711.9375 142.04985 723017.3125 143.033539 118455.132812 144.065018 44066.234375 145.060532 513900.09375 145.602966 35195.722656 146.044678 324215.75 152.034546 95349.367188 154.050064 31170.408203 160.060287 1931327.625 160.07135 43156.109375 161.044098 70689.46875 166.049469 48919.894531 170.044601 533217.0 178.056 23171.394531 178.07074 898636.1875 184.060608 125726.820312 188.020142 74303.835938 188.055191 11488923.0 196.081512 293806.125 198.039261 515034.0 201.087601 38613.390625 202.071167 186959.34375 204.086823 141792.96875 206.065811 2508353.5 206.086365 37589.664062 211.071014 56155.992188 212.053375 42557.003906 216.050156 123483.3125 217.081055 109861.960938 229.08223 156265.59375 230.065735 1975987.5 230.091324 37652.277344 230.102295 94429.226562 234.060547 11630488.0 234.110168 92080.828125 247.092102 1195673.5 248.076126 2365140.0 248.111786 272876.84375 252.070984 4277457.0 265.073212 60539.15625 265.102661 2585236.25 266.086487 349289.5625 275.085754 38574.3125 275.123291 123018.757812 276.071075 305470.90625 276.104797 66921.976562 293.097748 3300862.5 293.132629 293398.5625 294.081268 136867.765625 294.117981 384472.21875 311.032501 139458.8125 311.108124 21886566.0 311.141754 1063523.75 311.171265 49556.042969 311.183319 118951.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016355559 PEPMASS=344.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H21NO8/c17-10(11(18)12(19)13(20)15(23)24)7-16-9(14(21)22)6-8-4-2-1-3-5-8/h1-5,9-13,16-20H,6-7H2,(H,21,22)(H,23,24)/t9?,10-,11+,12+,13-/m0/s1 INCHIAUX=YAWWZGSNJYMYSX-WSNAZYMVSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355559 SCANS=12532 51.884731 8954.583984 59.995892 8687.552734 69.034264 18890.041016 71.013496 20853.197266 73.02903 14715.488281 81.033997 39608.050781 83.958572 9161.142578 84.04496 13759.907227 85.028954 23085.662109 86.031631 10457.081055 86.072906 9514.891602 88.039749 20339.490234 91.054688 20865.089844 92.548553 9969.828125 92.553558 16754.554688 97.028717 61641.726562 98.060226 14351.682617 99.007782 9352.186523 99.044472 26280.636719 103.048477 9565.275391 103.054688 43427.117188 105.070198 122375.453125 107.049606 12309.555664 114.055107 58282.765625 115.039207 89529.828125 119.073471 10889.554688 120.080917 837764.3125 124.039253 15892.458984 125.02343 502693.125 125.030533 8155.460449 127.039238 12168.823242 129.069809 23680.394531 130.064819 49169.398438 131.049057 69117.007812 132.066269 121739.015625 132.08075 1044340.6875 133.049316 128528.929688 134.086029 12347.994141 134.096375 482454.3125 136.075409 12769.647461 142.04982 33082.503906 143.033752 21016.03125 144.081406 21907.025391 146.096222 193823.03125 149.026718 23050.324219 149.059296 33805.410156 150.09111 15227.90625 156.080795 17382.830078 160.060104 49074.605469 162.090897 41982.582031 166.085938 277966.4375 169.088715 10021.303711 170.0961 14698.947266 174.092438 19144.011719 178.070786 182101.6875 178.086349 197465.375 180.0811 12897.124023 186.090332 12049.917969 187.09964 13575.651367 188.055756 55105.152344 188.107162 15426.451172 190.070541 12292.158203 192.101318 61726.570312 198.090652 16646.173828 204.101913 39760.214844 206.117584 33594.695312 208.077271 11749.163086 208.096252 15388.913086 216.084641 21254.931641 216.102188 31667.392578 218.117569 36458.101562 222.112183 138751.765625 226.086365 14780.720703 233.10289 14881.308594 234.061707 47188.464844 234.112686 400618.96875 244.096817 27276.003906 250.107269 42519.367188 252.071243 22050.980469 252.122208 154238.21875 262.108551 97622.195312 268.118195 41313.996094 280.117737 2997653.5 298.056976 40844.78125 298.128021 5230807.5 326.122894 879800.9375 326.162903 21027.224609 344.046844 51339.5 344.063873 39579.933594 344.133514 6834043.5 344.203552 32202.677734 344.22049 46670.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016355560 PEPMASS=344.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccccc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H21NO8/c17-10(11(18)12(19)13(20)15(23)24)7-16-9(14(21)22)6-8-4-2-1-3-5-8/h1-5,9-13,16-20H,6-7H2,(H,21,22)(H,23,24)/t9?,10-,11+,12+,13-/m0/s1 INCHIAUX=YAWWZGSNJYMYSX-WSNAZYMVSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355560 SCANS=12533 56.61203 2335.455811 57.011608 2073.317871 57.034271 2575.128174 60.045021 2052.303955 61.228371 2121.424072 63.824551 2594.011475 69.034378 3291.494629 70.100449 1952.5177 74.530746 2431.781982 80.785141 2314.558594 81.033997 8647.076172 83.189323 2497.634277 85.028954 3721.792236 85.93219 2655.269287 86.032173 3407.36084 88.039864 4261.938965 91.054688 3098.918945 92.551178 9993.035156 96.045471 2798.799805 97.029083 15721.262695 98.060707 2524.710449 99.04409 2546.274902 99.252922 2573.199951 103.054657 5249.766602 105.070183 21674.617188 107.245781 2728.404785 110.363518 2657.824707 114.055237 9731.566406 115.039307 11152.838867 115.053886 3491.389404 119.07312 5522.650879 120.080933 130692.445312 124.039207 3770.341797 125.023361 69773.351562 130.065231 7758.955078 131.049118 11404.357422 132.066132 19414.007812 132.08078 165350.015625 133.049423 23954.351562 134.09642 81835.242188 134.103989 2000.886475 142.05014 5846.876953 143.033524 3330.972168 144.080292 3445.434326 146.096359 33683.984375 149.026825 4649.844727 149.059494 5753.515625 150.092041 4163.536133 156.079926 3584.324707 158.096451 4204.44043 160.060333 9134.445312 162.091049 10554.506836 166.086166 40903.242188 170.096161 3015.994629 178.07074 32291.878906 178.086319 31504.730469 188.055054 13006.582031 192.101929 10058.933594 204.102188 5421.924316 206.117966 5129.495605 216.10257 4650.625 218.117523 7148.970703 222.112366 25005.404297 224.128311 2786.389648 234.061142 12478.086914 234.113312 62507.425781 244.097412 5687.130859 250.108414 6571.753906 252.070526 6999.384277 252.122589 28104.935547 262.109528 16467.507812 268.117676 6463.276367 280.117859 485726.875 280.181763 3734.659424 284.099243 5311.287109 298.128052 847872.125 326.122955 136109.390625 326.162781 4426.913086 344.133575 1034149.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355561 PEPMASS=294.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C11H19NO8/c13-6(7(14)8(15)9(16)11(19)20)4-12-3-1-2-5(12)10(17)18/h5-9,13-16H,1-4H2,(H,17,18)(H,19,20)/t5?,6-,7+,8+,9-/m0/s1 INCHIAUX=PBJBTJSJWQHUHM-YOBQRZKDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355561 SCANS=12534 59.250751 83500.859375 61.029701 120663.023438 62.027191 190317.109375 64.775558 78651.609375 67.081734 84149.859375 70.062187 162771.1875 70.065872 2048262.625 73.029327 152612.078125 73.527817 295397.8125 73.531639 97317.195312 74.852348 73549.476562 83.074333 136985.6875 84.081299 1176274.125 85.028809 156733.90625 92.550537 338370.0625 96.081299 177589.71875 97.028923 150651.65625 100.076134 992189.9375 112.075829 273417.125 114.091339 331414.09375 115.039322 529657.375 116.062927 166478.140625 116.070801 2919909.0 125.023209 951267.9375 126.091377 196025.5625 128.070648 6109124.0 133.049545 1360643.25 142.086182 2886410.5 150.091293 142560.3125 151.531372 100822.367188 158.080521 209844.453125 168.100906 129722.117188 170.081573 122540.164062 172.081696 144606.9375 172.09668 2849372.0 172.109894 65826.25 179.816711 110801.398438 183.088852 777157.6875 184.096603 130064.1875 200.090118 145566.828125 202.107208 1683705.625 212.091599 434758.53125 218.101974 1368444.625 230.102036 21199116.0 230.231522 117878.101562 232.233368 102610.5 248.0448 186900.078125 248.05954 572750.5 248.07019 483138.28125 248.112534 77403912.0 248.15509 395926.53125 248.165833 568717.625 256.781433 116530.914062 258.097046 346322.34375 276.107422 12254400.0 294.049377 830182.125 294.117859 128097880.0 294.187714 842056.8125 294.225494 219465.03125 314.899628 106856.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355562 PEPMASS=316.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C11H19NO8/c13-6(7(14)8(15)9(16)11(19)20)4-12-3-1-2-5(12)10(17)18/h5-9,13-16H,1-4H2,(H,17,18)(H,19,20)/t5?,6-,7+,8+,9-/m0/s1 INCHIAUX=PBJBTJSJWQHUHM-YOBQRZKDSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355562 SCANS=12535 53.367599 3390.460449 53.873009 3577.567871 55.833199 4163.146484 55.940781 3796.71167 62.578621 4110.285156 74.521263 4757.770996 79.023087 13062.750977 81.034157 9371.280273 83.060799 19089.058594 84.081398 108955.117188 92.550003 16398.458984 95.060829 24307.619141 100.833511 5377.446289 106.063232 5119.532715 110.071419 11852.217773 112.087547 6896.883789 113.021103 9604.046875 121.064636 11291.769531 122.071419 8286.085938 124.08683 14978.436523 125.023529 7746.302246 128.070541 9880.019531 134.057617 104749.414062 136.073242 38420.082031 138.052597 28903.554688 147.005051 9365.850586 148.072754 5548.291504 150.052521 124467.5 156.076904 8745.331055 157.010452 8246.658203 164.067688 5614.237793 165.015549 8230.054688 166.934891 4741.836426 169.010193 8716.755859 171.451691 4918.962402 174.101898 6643.954102 178.097397 15699.927734 180.062973 9786.615234 181.010178 6078.486816 182.078873 10988.116211 183.02597 38107.421875 187.021606 28211.582031 190.097412 15958.34375 191.98938 4818.996094 192.112976 19960.736328 194.078445 10384.514648 196.094345 39291.765625 199.021255 16487.279297 201.036804 41276.445312 216.088196 6528.131836 222.073196 7405.880859 230.10289 7819.189941 235.897842 5210.69873 236.102066 14375.636719 240.083969 78728.734375 248.112518 19556.451172 252.084457 151493.078125 254.112885 16642.808594 270.095001 210378.59375 272.12674 4844.679688 280.078125 67017.03125 288.11618 6185.690918 298.089355 1888533.75 316.001007 17279.125 316.022736 37896.660156 316.099945 6240507.0 316.161987 26169.748047 316.176483 44110.5 316.197784 12108.004883 END IONS BEGIN IONS TITLE=CCMSLIB00016355563 PEPMASS=284.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H17NO9/c11-2-3(8(16)17)10-1-4(12)5(13)6(14)7(15)9(18)19/h3-7,10-15H,1-2H2,(H,16,17)(H,18,19)/t3?,4-,5+,6+,7-/m0/s1 INCHIAUX=SHZIRBURQYKNGH-KLGUZTDASA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355563 SCANS=12536 57.034439 7355.580078 58.06575 6126.689941 60.045269 62663.074219 61.029388 9482.158203 67.298882 4048.744873 69.034187 10660.65918 71.013313 19213.832031 71.023102 9929.469727 72.041397 7883.424805 72.045082 93726.585938 73.028992 13341.838867 74.06076 75375.429688 79.915077 5794.130371 81.03392 16576.070312 84.044983 8646.662109 85.028717 21077.900391 86.060623 28017.669922 87.044273 16119.037109 88.03978 67017.8125 90.055389 60415.128906 92.549767 16364.625977 96.044678 8469.671875 97.028763 45661.511719 98.060852 4611.972168 99.00808 9308.634766 99.044388 24467.451172 100.039528 28678.183594 102.054977 20211.134766 104.070084 5205.270508 106.050133 213020.765625 110.059868 12227.128906 114.054939 17042.322266 115.039177 66199.320312 116.033989 5495.586426 118.049988 362109.84375 118.058617 11642.481445 125.013977 11282.994141 125.023354 293900.1875 126.054764 9511.603516 127.062668 6277.403809 128.070389 15281.670898 130.049698 19647.923828 132.065262 40090.910156 133.049423 141186.21875 138.054749 23079.494141 140.070297 11952.064453 142.049088 8919.495117 143.033356 7187.126465 144.064987 14743.761719 148.060425 28242.292969 156.065262 113196.34375 158.080673 9295.489258 159.053223 6496.276367 160.05986 13511.984375 162.076019 7696.75293 166.0495 16946.462891 172.059677 12089.133789 173.067825 20055.189453 174.075821 226833.3125 178.071198 15071.538086 184.06012 47195.328125 186.076279 8653.277344 190.070908 41573.421875 190.487823 5129.201172 192.086838 43784.082031 202.070694 256008.21875 208.081253 21792.037109 212.054718 13773.662109 220.081161 1696015.625 230.065399 36695.492188 238.091675 1425065.75 248.075912 152459.375 248.096771 6587.887207 251.879074 5245.918945 266.086578 1071530.625 284.031647 28738.511719 284.044952 24385.75 284.097046 4462714.5 284.148438 15188.446289 284.16275 32916.414062 284.257294 6750.427246 284.329285 32967.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016355564 PEPMASS=306.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CO)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C9H17NO9/c11-2-3(8(16)17)10-1-4(12)5(13)6(14)7(15)9(18)19/h3-7,10-15H,1-2H2,(H,16,17)(H,18,19)/t3?,4-,5+,6+,7-/m0/s1 INCHIAUX=SHZIRBURQYKNGH-KLGUZTDASA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1800 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355564 SCANS=12537 53.990929 1674.845459 54.466499 1645.388062 64.710999 1883.36853 70.597969 1732.512817 72.998238 1906.914185 76.519043 2080.256348 92.548729 3174.002197 92.553864 2949.138672 95.060707 7051.476074 96.04464 6041.113281 104.591766 2360.49585 108.756859 2043.473022 111.055557 6482.493652 115.742409 2298.507568 120.375839 2153.160645 121.064987 2242.670898 140.031784 2809.673828 168.063156 4409.84375 190.097153 26211.511719 191.530762 1978.7146 212.05191 3081.793213 218.06366 20007.882812 226.117889 8542.521484 244.079285 4796.73584 258.059021 13002.820312 260.073853 5658.085938 276.068542 71330.875 288.068237 52675.664062 306.079102 856324.1875 306.148651 4129.674805 306.240997 4999.494141 306.277679 5866.152832 END IONS BEGIN IONS TITLE=CCMSLIB00016355565 PEPMASS=298.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO9/c1-3(12)5(9(17)18)11-2-4(13)6(14)7(15)8(16)10(19)20/h3-8,11-16H,2H2,1H3,(H,17,18)(H,19,20)/t3?,4-,5?,6+,7+,8-/m0/s1 INCHIAUX=WDJIRENUZMAVHL-TYFDDGQOSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355565 SCANS=12538 56.05027 41039.621094 57.034321 23542.011719 58.065639 22101.158203 58.498371 14915.237305 66.81974 15736.601562 69.033852 24924.607422 70.065659 29800.443359 71.013634 35458.035156 72.789413 14169.844727 73.029167 25723.224609 74.056747 17923.794922 74.060722 261132.96875 74.527039 18534.623047 81.034027 47578.984375 82.21331 15713.056641 85.029037 27354.384766 86.055481 27140.601562 86.060608 635124.1875 87.044327 22473.96875 88.039833 57321.765625 88.076012 36992.1875 92.553886 34585.703125 97.028587 72507.351562 98.060371 39411.035156 99.008057 20165.591797 99.044121 29327.880859 100.075958 89925.898438 102.055359 253006.921875 103.156914 17437.734375 104.070633 40019.644531 110.060226 25673.929688 114.055206 113041.335938 115.039062 135215.296875 116.070747 97786.421875 119.034401 18558.173828 120.065727 389356.0 124.0756 38156.285156 125.014313 35612.753906 125.023438 713836.625 128.070633 47658.070312 130.050186 24988.976562 132.003036 98106.78125 132.065491 471454.625 133.049591 283640.5625 136.074402 29102.642578 140.070709 27879.564453 143.033875 19607.550781 144.065384 53688.414062 146.080902 38066.738281 152.07019 46850.25 158.08107 76449.679688 160.060303 22156.669922 162.013199 25344.712891 162.076096 30821.912109 170.080856 178112.203125 172.060471 28064.652344 172.096603 41270.875 174.076218 30240.095703 176.090881 22508.5625 178.071259 52760.808594 180.065933 25859.103516 188.09166 341562.40625 190.07077 72958.671875 198.07608 82804.601562 204.086044 67183.882812 206.101608 50108.558594 214.397003 19023.701172 216.066269 35043.292969 216.086411 721986.125 222.097122 48720.589844 234.096878 2937547.5 234.70752 18560.164062 236.076569 33311.257812 244.081787 167761.078125 252.107376 3443287.0 254.087173 54353.980469 262.091797 740760.9375 270.082886 35426.574219 280.039825 111933.78125 280.102325 1822107.125 298.021332 34983.292969 298.0448 43927.929688 298.057892 26985.773438 298.112762 11145327.0 298.182129 78304.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355566 PEPMASS=320.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H19NO9/c1-3(12)5(9(17)18)11-2-4(13)6(14)7(15)8(16)10(19)20/h3-8,11-16H,2H2,1H3,(H,17,18)(H,19,20)/t3?,4-,5?,6+,7+,8-/m0/s1 INCHIAUX=WDJIRENUZMAVHL-TYFDDGQOSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1691 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355566 SCANS=12539 54.403919 2515.39624 56.684582 2173.68457 57.427898 2186.166748 70.52652 2566.606201 72.081284 10912.756836 72.364601 2628.88501 80.022377 4950.167969 91.945389 2246.669189 92.54882 3459.280518 92.553871 4345.499023 98.975647 4458.712891 116.986343 4097.145996 127.000633 2210.307861 134.995483 4329.800293 152.305267 2419.647217 154.047607 4049.807373 157.450867 2579.851318 165.435349 2561.239258 169.010757 4100.149902 177.005539 2731.140381 182.041901 6035.124023 182.078568 7291.016602 187.020889 14997.789062 190.985931 18348.738281 200.05249 3793.439941 201.036835 12587.878906 208.996628 5628.679688 218.063187 31001.128906 226.068512 4158.594238 230.128067 12161.007812 232.996857 8955.451172 240.083908 9377.489258 251.00679 6251.770996 256.07724 3950.354248 258.058014 91838.210938 258.094086 30928.9375 274.088776 14974.169922 274.110291 3955.83252 274.115753 6066.015625 276.068665 819255.0 284.074829 5303.836426 302.049652 3125.927979 302.084259 118053.265625 320.016205 10764.575195 320.094696 2034134.875 320.155212 9291.197266 320.173309 12468.926758 320.292969 7737.82373 END IONS BEGIN IONS TITLE=CCMSLIB00016355567 PEPMASS=383.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C17H22N2O8/c20-12(13(21)14(22)15(23)17(26)27)7-19-11(16(24)25)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11-15,18-23H,5,7H2,(H,24,25)(H,26,27)/t11?,12-,13+,14+,15-/m0/s1 INCHIAUX=UGNMDTAGSDORJF-CMAIEHALSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1552 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355567 SCANS=12540 51.507011 4669.074707 51.909592 4942.601074 52.756481 5374.385742 54.370998 5051.242676 60.04517 19147.667969 62.190109 6360.344238 64.588219 5311.668457 64.831467 5813.548828 69.034279 6737.199219 69.653969 5680.214844 69.814507 5752.395996 71.013527 11880.71875 73.029266 7257.670898 73.079338 5641.214355 74.024353 14839.577148 78.235649 7656.937988 79.739662 6500.679688 85.028664 13849.138672 86.024292 26063.970703 87.044151 6664.616699 88.039864 313297.84375 92.551933 32476.861328 95.784203 7197.256348 97.028809 45772.941406 97.810143 7522.43457 100.040031 18638.298828 102.054703 8076.430664 104.034248 15833.753906 113.023537 56922.546875 114.055054 22496.886719 115.039383 36723.921875 115.054367 7798.148926 117.057297 9701.831055 117.391197 7499.28418 118.065109 106612.984375 124.039497 20645.517578 125.023438 83175.484375 126.055603 7985.394531 128.034485 7812.990723 130.049652 14133.570312 130.06546 16106.540039 132.066559 95380.484375 132.08075 1714899.125 133.049179 38092.152344 137.756302 8238.759766 142.049789 82195.671875 143.072876 13043.004883 144.044495 9411.93457 144.080704 316955.8125 144.092346 7411.992188 146.059906 1410681.25 158.084137 16260.890625 159.091904 22886.515625 160.060486 222604.140625 160.07518 27470.199219 161.044388 8776.742188 163.715485 6570.473145 165.791519 6899.375488 167.292847 6946.904785 170.044556 55526.878906 170.059937 78672.75 171.091461 15986.371094 178.070816 366960.34375 188.055069 1239218.875 188.070618 3502957.75 196.062744 14777.000977 196.081421 577363.4375 196.099823 15562.179688 198.039368 64213.765625 205.097733 9601.833008 206.065765 207836.296875 213.527603 6630.191406 234.060547 1434446.25 243.111832 12095.526367 252.070984 895573.375 261.123962 15054.722656 273.122192 9153.451172 288.920258 8426.116211 319.128418 65648.828125 337.138885 620720.1875 365.134644 100276.671875 380.134369 7688.234375 383.144318 3415696.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355568 PEPMASS=383.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C17H22N2O8/c20-12(13(21)14(22)15(23)17(26)27)7-19-11(16(24)25)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11-15,18-23H,5,7H2,(H,24,25)(H,26,27)/t11?,12-,13+,14+,15-/m0/s1 INCHIAUX=UGNMDTAGSDORJF-CMAIEHALSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1468 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355568 SCANS=12541 58.514271 5186.401367 59.310791 4432.30957 60.04533 30857.292969 61.919361 5461.058105 69.034409 11012.446289 70.030243 5079.039062 71.013351 18079.628906 73.56636 5022.119141 74.024323 28472.332031 76.039864 4798.517578 79.388763 5151.197266 81.034027 15056.570312 83.696426 4323.633301 84.044968 6398.894531 85.028908 16476.226562 86.024231 42288.019531 87.044357 7940.472656 88.039841 473360.1875 88.044449 8622.318359 89.665756 4458.141113 90.04641 5213.058105 91.054787 5393.702637 92.548523 8763.150391 92.55452 12971.882812 95.784286 5547.278809 96.044724 13307.954102 97.028831 56815.410156 98.060516 12972.802734 99.044212 9788.832031 100.039619 24377.414062 102.055542 16505.060547 102.297783 4619.247559 104.034668 24064.660156 113.023567 87812.53125 114.055328 32943.417969 115.039223 58399.960938 115.054733 12774.563477 115.410957 4734.463379 117.05764 14583.695312 118.065277 155562.0 124.039108 31094.339844 125.023453 147174.140625 126.055153 9451.863281 128.034348 7848.652832 129.969833 5377.120117 130.049774 15918.637695 130.06485 27716.365234 132.06662 145308.9375 132.08075 2751053.25 132.096634 16875.314453 132.101425 18562.875 133.049454 63377.660156 142.04985 122540.828125 142.064728 32212.330078 143.033813 18436.775391 143.073547 19802.882812 144.04422 12151.552734 144.064346 8820.150391 144.080704 482475.78125 146.059906 2256763.25 146.083618 13837.162109 150.075928 16170.082031 152.03418 12480.802734 156.080887 9454.078125 158.08374 41404.398438 159.091431 31701.064453 160.060379 337074.0625 160.074966 32751.15625 161.044891 12553.239258 168.080399 5954.205078 170.04454 100761.789062 170.059982 145084.625 171.09137 23526.474609 173.107239 7996.150879 178.048141 8011.935059 178.070801 593046.6875 188.020004 9146.926758 188.026489 10271.986328 188.055115 1881938.5 188.070526 5341249.0 188.098663 31844.615234 188.105301 37265.113281 188.115692 12443.439453 195.878983 6193.391113 196.081421 936912.75 198.039536 107620.898438 203.075928 5503.907227 205.097076 15625.552734 206.065826 278261.75 216.050415 7520.576172 217.097137 11566.286133 234.012299 16712.195312 234.060547 2209704.5 243.112976 16955.589844 252.070999 1310796.0 261.123627 7432.495117 273.123932 6927.732422 291.132324 6014.577148 303.226532 5484.481445 319.12851 109050.898438 337.138885 882539.75 351.114868 6633.283203 365.133545 126935.28125 383.144379 4600904.0 383.223846 27811.001953 383.24585 25787.955078 END IONS BEGIN IONS TITLE=CCMSLIB00016355569 PEPMASS=405.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1c[nH]c2ccccc12)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C17H22N2O8/c20-12(13(21)14(22)15(23)17(26)27)7-19-11(16(24)25)5-8-6-18-10-4-2-1-3-9(8)10/h1-4,6,11-15,18-23H,5,7H2,(H,24,25)(H,26,27)/t11?,12-,13+,14+,15-/m0/s1 INCHIAUX=UGNMDTAGSDORJF-CMAIEHALSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355569 SCANS=12542 62.445511 4228.810059 70.132637 3735.659424 101.279846 9850.245117 111.138832 4276.216309 127.000473 4080.148682 150.999664 5634.141602 157.011612 7452.461426 169.010773 22572.457031 182.057541 318562.4375 182.071045 4863.195801 187.020996 90476.976562 188.069931 8441.983398 195.089645 6915.440918 200.052628 58930.761719 201.035889 5448.663574 210.052338 286980.84375 210.06842 4432.629395 212.05304 26047.251953 218.063232 586885.5 223.083694 5644.48584 227.078659 8446.933594 230.063217 292098.71875 249.099411 8556.359375 256.041962 26577.021484 257.051025 7438.052734 267.109802 8985.12793 274.053101 218842.625 274.076538 3196.340576 275.059357 5457.409668 311.10083 7543.636719 341.109528 9935.942383 343.125793 5648.333984 359.121399 52501.859375 369.105621 4872.998047 387.115692 274242.78125 405.01474 22832.375 405.03891 10249.848633 405.126282 3207567.5 405.235809 21403.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355570 PEPMASS=360.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H21NO9/c17-8-3-1-7(2-4-8)5-9(14(22)23)16-6-10(18)11(19)12(20)13(21)15(24)25/h1-4,9-13,16-21H,5-6H2,(H,22,23)(H,24,25)/t9?,10-,11+,12+,13-/m0/s1 INCHIAUX=LWDKYYGNUXDJSU-WSNAZYMVSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355570 SCANS=12543 55.155991 5154.283203 57.034409 11335.941406 60.045158 7547.583008 63.692631 5012.75 68.050903 5766.59668 69.03418 22159.244141 71.013382 40203.128906 72.045052 8437.162109 73.029167 19078.794922 74.027153 7216.96582 78.529343 15750.831055 81.034088 41829.703125 84.04493 20009.287109 85.028938 34783.660156 87.044571 10014.710938 90.030273 16585.167969 91.054749 33900.425781 92.551064 25318.330078 94.277428 4980.725098 95.049721 30698.855469 96.044724 24389.205078 97.028801 68343.3125 98.060249 23622.078125 99.00811 16456.501953 99.044312 26494.994141 102.055267 22704.378906 103.03907 8081.000488 103.054527 17392.759766 107.049332 99593.070312 107.055679 7731.10791 110.059776 6939.996094 114.055138 76752.351562 115.039253 99191.671875 116.070618 14005.370117 118.065018 7036.124023 119.049301 319082.3125 120.081032 15574.306641 121.064903 366809.3125 123.044151 600805.5 123.053459 10690.307617 124.039307 28636.074219 125.023376 651685.0 131.049026 9346.959961 131.070587 7522.200684 132.065475 334032.4375 133.049515 196447.0 133.065002 14941.567383 134.059937 17242.931641 134.709961 5908.116211 135.067734 115807.328125 136.075592 789965.25 137.059677 21722.736328 142.049927 45969.304688 143.033951 17366.349609 144.065369 8348.869141 145.064484 24400.794922 146.060028 74271.179688 147.043945 454686.34375 148.075531 1345145.25 149.059204 6056.886719 149.568985 6407.115234 150.077301 18108.724609 150.091217 538039.0625 157.065445 9150.818359 160.060379 78367.078125 160.075638 37977.484375 161.044266 10750.18457 161.058136 5809.125977 161.081573 6353.211914 162.091263 150105.15625 165.054459 1206402.125 166.085922 22046.40625 172.075531 25725.478516 173.060211 9942.12207 173.083527 8125.058105 174.09082 16989.117188 178.070938 804386.75 178.0858 79351.4375 182.065445 14143.475586 182.081192 232397.078125 184.075714 12344.416992 185.08371 13076.375 186.090973 17196.53125 187.074615 7722.743164 190.070572 9788.919922 190.085709 10115.458008 192.102325 18308.564453 194.066467 7806.282227 194.081161 233095.21875 196.08139 393152.59375 196.100098 12875.061523 198.092239 6910.395508 202.086365 10156.058594 203.09491 38557.160156 204.100967 11902.462891 208.080399 7511.049316 208.096695 72285.75 214.085815 23292.666016 216.10144 19623.09375 220.096222 52122.25 222.111954 44082.652344 224.071655 8113.675293 224.091614 15361.15332 232.097092 28267.892578 234.112137 19302.197266 238.107071 189178.453125 242.080612 8698.587891 249.100143 14240.142578 250.106979 451162.03125 260.091309 33780.828125 266.101837 38631.460938 268.117676 192037.65625 278.102539 87772.929688 284.112793 51407.5 296.042297 20392.623047 296.112427 3313150.25 314.046448 35867.226562 314.122894 6765473.0 314.199402 45170.0625 324.106995 19257.392578 342.117828 945834.875 359.930481 10335.379883 360.034698 57675.898438 360.053864 36620.324219 360.128296 8132776.0 360.20285 50417.246094 360.221008 63807.882812 360.247955 17415.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016355571 PEPMASS=382.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)cc1)NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C15H21NO9/c17-8-3-1-7(2-4-8)5-9(14(22)23)16-6-10(18)11(19)12(20)13(21)15(24)25/h1-4,9-13,16-21H,5-6H2,(H,22,23)(H,24,25)/t9?,10-,11+,12+,13-/m0/s1 INCHIAUX=LWDKYYGNUXDJSU-WSNAZYMVSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355571 SCANS=12544 52.813889 2438.908691 54.29549 2377.470947 76.331833 2575.063477 83.041542 2334.186768 83.046883 2355.45874 84.524834 2566.963379 92.554039 2491.315186 95.526283 5770.21582 101.67482 2406.916016 159.041595 5314.885254 159.793808 2558.496826 172.073105 5845.885254 183.025909 3872.6875 187.021057 13796.024414 200.052856 40296.585938 200.069138 3997.582031 201.037506 6110.487305 204.062393 4643.480469 216.063553 7232.605957 218.063324 258200.46875 226.082703 4440.003906 239.589584 2692.105713 257.050934 4321.149902 288.082916 5717.348145 317.121613 2934.03418 318.094879 6617.4375 336.104584 31852.59375 343.869751 2725.000244 346.088715 5582.271973 364.09964 216727.1875 382.00946 13961.917969 382.110352 1993279.875 382.191284 9504.22168 382.212494 13841.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016355572 PEPMASS=296.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO8/c1-4(2)6(10(17)18)12-3-5(13)7(14)8(15)9(16)11(19)20/h4-9,12-16H,3H2,1-2H3,(H,17,18)(H,19,20)/t5-,6?,7+,8+,9-/m0/s1 INCHIAUX=QJGXGENXLWSOTE-LDRZQLBNSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1050 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355572 SCANS=12545 54.40638 2018.464478 54.951229 2237.490479 56.050339 12486.166992 58.065849 8181.017578 59.014141 2065.218018 62.293129 2058.540283 63.84737 2101.391846 69.034027 4394.41748 70.065643 7530.023926 73.028931 3422.416992 74.032516 2191.385986 81.033882 4135.458984 85.028793 5207.60791 86.060783 3697.383545 88.076233 53271.761719 92.551712 4581.960449 96.04454 4296.527832 97.028633 7940.745117 99.008118 6491.407715 99.044373 3669.414062 103.038902 4239.208008 104.070847 37479.667969 104.299454 2319.027344 111.044273 15564.385742 112.075829 4685.501465 115.039017 19814.376953 116.070839 118245.882812 122.059937 3567.145752 125.023361 6214.001953 125.824753 2313.546143 128.070297 2853.320312 129.05452 8332.50293 130.085968 14180.771484 132.065628 6454.338379 132.08046 4753.133789 133.049301 30798.800781 138.054352 2941.126953 139.022461 3237.437012 139.038864 112214.578125 140.070374 8571.332031 146.081284 11983.054688 147.064545 6475.064453 150.054764 6488.775391 154.085648 4369.274414 155.058258 2714.270996 157.049561 7776.8125 158.0811 48378.71875 168.066315 4406.266602 170.081421 4951.333008 171.088043 3521.581543 172.096725 3281.442139 173.067505 2831.820068 175.059814 8407.30957 176.091293 6388.432129 178.398712 2297.371826 182.081009 25718.65625 186.076477 4888.17041 188.091324 13999.561523 189.072983 3527.090332 192.087387 13945.868164 200.09169 48725.183594 204.086502 75127.476562 206.101044 3393.298096 210.076309 3055.265869 218.102051 325198.375 218.124115 4744.655273 224.091263 4155.003418 236.112549 329855.375 242.101898 9125.147461 250.226822 14699.673828 258.058258 9873.454102 261.90332 2362.26416 264.107544 63436.0625 278.123047 172346.515625 278.154663 5653.763184 296.133606 870398.25 296.233582 13354.432617 296.329529 3675.277588 END IONS BEGIN IONS TITLE=CCMSLIB00016355573 PEPMASS=318.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO8/c1-4(2)6(10(17)18)12-3-5(13)7(14)8(15)9(16)11(19)20/h4-9,12-16H,3H2,1-2H3,(H,17,18)(H,19,20)/t5-,6?,7+,8+,9-/m0/s1 INCHIAUX=QJGXGENXLWSOTE-LDRZQLBNSA-N PUBMED=galacturonicacid_Amine_batch1_P1_F9.mzML:scan:1495 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355573 SCANS=12546 63.987862 2424.16333 79.526741 4616.241211 83.060051 14611.742188 87.513 2696.867676 92.547836 3818.570312 92.554008 16153.720703 95.059998 8755.883789 99.044128 6355.410645 105.363739 3125.621826 110.071541 24670.865234 111.055656 21199.960938 112.086166 8618.984375 124.086243 6646.702637 127.038193 7313.910645 145.049194 5314.874023 152.068207 13439.954102 156.076462 19093.871094 162.075485 7093.55127 162.088089 6615.967285 162.101578 5189.59375 169.381363 3001.790039 174.074509 3857.253418 183.025406 4088.698242 187.020737 8036.554688 200.052856 76562.476562 201.036896 15793.673828 208.109131 5969.270996 212.304337 3270.052734 218.063248 504277.09375 224.088455 14447.607422 233.794525 2859.95459 236.102661 4577.585449 242.046509 3986.131104 254.11557 40796.28125 256.080597 4306.144043 256.13089 3892.568848 270.108185 5632.013184 272.12616 162414.515625 274.139832 9695.186523 299.557404 3491.791748 300.055756 21599.746094 300.104584 300315.40625 317.948578 3407.690918 317.995544 7301.456055 318.017944 10648.404297 318.035187 16185.451172 318.062073 574389.0625 318.115326 3337579.0 318.318176 8257.59082 END IONS BEGIN IONS TITLE=CCMSLIB00016355574 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-11-9(2)10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13) INCHIAUX=GTHXBAFKXUKYKF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355574 SCANS=12547 57.068069 100199.929688 57.070702 3207541.0 58.066029 1202494.875 58.068802 166224.21875 77.265762 101826.390625 90.055511 2633327.0 90.502518 120729.976562 92.548462 274024.40625 92.554283 240495.5625 135.126251 130414.335938 135.730072 129427.921875 138.687469 117808.476562 142.129684 141306.4375 142.135696 593007.4375 142.158951 103267440.0 142.177032 545728.5 142.182068 538302.875 144.145508 125490.007812 146.060471 121194.742188 150.383743 154620.359375 154.159302 285321.3125 163.11499 111790.945312 171.608414 128766.117188 188.150085 1618392.375 188.164246 62777756.0 188.198792 355833.40625 197.486618 164176.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355575 PEPMASS=188.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C10H21NO2/c1-3-4-5-6-7-8-11-9(2)10(12)13/h9,11H,3-8H2,1-2H3,(H,12,13) INCHIAUX=GTHXBAFKXUKYKF-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1076 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355575 SCANS=12548 57.070702 18677228.0 58.065971 7433463.5 69.253036 514292.125 89.224083 655296.8125 90.055443 16936470.0 90.06076 1265025.75 92.547928 2032754.625 92.554314 3102724.25 117.420036 677517.25 142.135941 3430823.75 142.140717 2938659.75 142.15892 584377984.0 188.164246 354142784.0 190.946289 693398.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016355576 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_heptanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-5-6-9-16-13(15)17-10-7-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17) INCHIAUX=VWBVVJSKODJNOU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355576 SCANS=12549 57.070709 1438684.125 60.056469 20958156.0 61.933208 431160.90625 62.368721 435545.9375 65.719643 404693.5625 68.306099 597835.25 70.065826 28210184.0 72.081512 10351238.0 84.081581 1494728.125 92.548447 1186298.25 92.554703 1943019.0 96.306053 557522.5625 97.076393 7241609.5 98.060371 3380717.0 110.534264 580453.1875 112.087128 36268564.0 112.093491 430956.375 113.071373 3535561.5 114.102783 57484164.0 114.109383 619332.0 116.062927 828541.125 116.070808 14956716.0 116.14373 2542084.25 128.143311 683945.9375 130.097458 39876040.0 130.105606 747053.625 140.081741 2834375.0 141.065811 659175.3125 158.092209 61649908.0 168.174438 99549328.0 170.190048 137598640.0 173.956787 548817.6875 186.184296 709317.75 195.184982 1779082.625 196.169418 2397459.5 210.195892 916711.0 212.212418 2412458.5 213.195999 6973724.0 214.179764 256240368.0 214.222137 1454081.125 227.222305 8284854.0 229.23819 5076633.0 255.21759 14726894.0 256.201263 10738524.0 273.228027 306015840.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355577 PEPMASS=273.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_heptanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-5-6-9-16-13(15)17-10-7-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17) INCHIAUX=VWBVVJSKODJNOU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:4636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355577 SCANS=12550 53.394901 1724.766968 57.07061 3804.256348 60.05629 6855.638672 70.065788 10873.734375 72.08136 5338.703613 92.554863 2157.951904 95.085632 3088.008789 97.076187 2770.481201 98.088852 2264.834961 109.101044 2925.00293 111.08065 2507.29834 112.087372 9858.089844 114.102997 21206.511719 115.032753 4400.828125 116.070648 7421.428223 128.143387 36766.179688 129.146439 3869.783203 130.064774 3468.32666 130.097427 14859.246094 142.158676 8814.803711 143.161942 3431.911621 149.131073 2902.816895 158.06044 2496.735596 158.092102 15534.304688 159.740417 2226.279541 168.174637 50514.40625 168.188736 2913.335449 170.190018 49298.910156 174.148285 2585.796143 175.053131 5320.32666 175.150589 6924.347168 213.522949 2242.643311 214.159866 4512.516602 214.179764 73735.890625 227.255386 9142.817383 228.196152 6280.643555 232.105453 1988.733887 238.18721 3785.885986 246.151581 8098.985352 255.179077 2844.152832 256.192749 2152.780762 256.230682 2614.864502 273.134613 3548.751953 273.162689 44016.574219 273.187653 3200.223389 273.225983 25134.064453 273.260925 78877.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016355578 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_heptanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-5-6-9-16-13(15)17-10-7-8-11(14)12(18)19/h11H,2-10,14H2,1H3,(H,18,19)(H3,15,16,17) INCHIAUX=VWBVVJSKODJNOU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355578 SCANS=12551 71.027206 2191.929688 86.015259 2713.601318 86.259453 2395.889648 89.211807 2223.612793 90.977142 906039.375 90.9888 5903.734863 92.549522 11891.070312 138.052429 33917.414062 139.055771 4720.177246 150.063797 4149.526855 152.079315 4920.39209 158.953186 8993.255859 158.963913 709305.0 159.967377 4674.949219 162.063599 213261.703125 163.048203 2834.452881 180.062515 1686.114624 180.074127 141467.734375 181.104202 2583.585693 190.156891 13581.308594 196.131332 8605.101562 206.678391 2743.616699 226.932159 2300.158447 226.951126 180795.953125 232.128311 9835.785156 235.177689 103995.757812 236.161682 247622.03125 237.16391 12905.055664 249.205154 4679.692871 253.188873 14268.739258 254.156799 4120.588867 254.191833 64017.066406 260.171051 2575.895264 277.17395 2455.086426 277.199493 226631.546875 278.182709 13386.757812 295.210388 293571.34375 295.242523 31358.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016355579 PEPMASS=273.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_heptanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-5-6-9-16-11(12(18)19)8-7-10-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17) INCHIAUX=HFOPIVMARPODAK-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355579 SCANS=12552 57.070709 1438684.125 60.056469 20958156.0 61.933208 431160.90625 62.368721 435545.9375 65.719643 404693.5625 68.306099 597835.25 70.065826 28210184.0 72.081512 10351238.0 84.081581 1494728.125 92.548447 1186298.25 92.554703 1943019.0 96.306053 557522.5625 97.076393 7241609.5 98.060371 3380717.0 110.534264 580453.1875 112.087128 36268564.0 112.093491 430956.375 113.071373 3535561.5 114.102783 57484164.0 114.109383 619332.0 116.062927 828541.125 116.070808 14956716.0 116.14373 2542084.25 128.143311 683945.9375 130.097458 39876040.0 130.105606 747053.625 140.081741 2834375.0 141.065811 659175.3125 158.092209 61649908.0 168.174438 99549328.0 170.190048 137598640.0 173.956787 548817.6875 186.184296 709317.75 195.184982 1779082.625 196.169418 2397459.5 210.195892 916711.0 212.212418 2412458.5 213.195999 6973724.0 214.179764 256240368.0 214.222137 1454081.125 227.222305 8284854.0 229.23819 5076633.0 255.21759 14726894.0 256.201263 10738524.0 273.228027 306015840.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355580 PEPMASS=273.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_heptanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-5-6-9-16-11(12(18)19)8-7-10-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17) INCHIAUX=HFOPIVMARPODAK-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:4636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355580 SCANS=12553 53.394901 1724.766968 57.07061 3804.256348 60.05629 6855.638672 70.065788 10873.734375 72.08136 5338.703613 92.554863 2157.951904 95.085632 3088.008789 97.076187 2770.481201 98.088852 2264.834961 109.101044 2925.00293 111.08065 2507.29834 112.087372 9858.089844 114.102997 21206.511719 115.032753 4400.828125 116.070648 7421.428223 128.143387 36766.179688 129.146439 3869.783203 130.064774 3468.32666 130.097427 14859.246094 142.158676 8814.803711 143.161942 3431.911621 149.131073 2902.816895 158.06044 2496.735596 158.092102 15534.304688 159.740417 2226.279541 168.174637 50514.40625 168.188736 2913.335449 170.190018 49298.910156 174.148285 2585.796143 175.053131 5320.32666 175.150589 6924.347168 213.522949 2242.643311 214.159866 4512.516602 214.179764 73735.890625 227.255386 9142.817383 228.196152 6280.643555 232.105453 1988.733887 238.18721 3785.885986 246.151581 8098.985352 255.179077 2844.152832 256.192749 2152.780762 256.230682 2614.864502 273.134613 3548.751953 273.162689 44016.574219 273.187653 3200.223389 273.225983 25134.064453 273.260925 78877.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016355581 PEPMASS=295.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_heptanal (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C13H28N4O2/c1-2-3-4-5-6-9-16-11(12(18)19)8-7-10-17-13(14)15/h11,16H,2-10H2,1H3,(H,18,19)(H4,14,15,17) INCHIAUX=HFOPIVMARPODAK-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355581 SCANS=12554 71.027206 2191.929688 86.015259 2713.601318 86.259453 2395.889648 89.211807 2223.612793 90.977142 906039.375 90.9888 5903.734863 92.549522 11891.070312 138.052429 33917.414062 139.055771 4720.177246 150.063797 4149.526855 152.079315 4920.39209 158.953186 8993.255859 158.963913 709305.0 159.967377 4674.949219 162.063599 213261.703125 163.048203 2834.452881 180.062515 1686.114624 180.074127 141467.734375 181.104202 2583.585693 190.156891 13581.308594 196.131332 8605.101562 206.678391 2743.616699 226.932159 2300.158447 226.951126 180795.953125 232.128311 9835.785156 235.177689 103995.757812 236.161682 247622.03125 237.16391 12905.055664 249.205154 4679.692871 253.188873 14268.739258 254.156799 4120.588867 254.191833 64017.066406 260.171051 2575.895264 277.17395 2455.086426 277.199493 226631.546875 278.182709 13386.757812 295.210388 293571.34375 295.242523 31358.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016355582 PEPMASS=231.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-5-6-7-13-9(11(15)16)8-10(12)14/h9,13H,2-8H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=ULUKQHKTTYJWOB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1126 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355582 SCANS=12555 57.06813 199412.96875 57.070671 7389161.0 57.79171 215523.75 60.0452 7458203.0 60.04829 252541.515625 60.15517 228181.890625 63.236179 177591.921875 69.846672 205819.0625 74.024353 1989698.875 75.385582 174743.21875 76.040024 268835.75 79.810013 171999.1875 80.813942 170405.1875 82.245743 191207.6875 84.04496 444563.90625 87.055893 478750.28125 88.03981 82375368.0 91.71904 178503.328125 92.553993 424360.53125 97.101578 637107.8125 97.910751 182259.703125 98.798576 189686.296875 99.117149 1556779.5 101.071243 1018522.0 116.034439 554159.125 116.1437 440383.53125 126.127747 2905460.75 133.061569 419977.3125 142.15892 1121545.125 160.922836 212367.203125 162.362656 188563.34375 168.138092 4304861.0 172.093506 482143.5 172.102219 1659778.5 172.108414 1368493.75 172.132919 211104784.0 172.157562 1068255.875 172.163788 1449680.125 172.181183 272393.59375 172.206223 252525.65625 185.152161 1100835.625 185.164612 51433268.0 186.148804 940453.875 214.143387 23826514.0 231.122009 821218.625 231.169952 126633008.0 231.207001 715545.6875 231.218048 767143.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355583 PEPMASS=253.151 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-5-6-7-13-9(11(15)16)8-10(12)14/h9,13H,2-8H2,1H3,(H2,12,14)(H,15,16) INCHIAUX=ULUKQHKTTYJWOB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1145 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355583 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355583 SCANS=12556 78.361526 2739.086426 83.060898 16014.516602 92.549492 4565.63623 92.554947 4222.441895 95.060989 7149.5 99.227142 2302.258545 110.022057 2228.226562 110.071571 4068.212891 120.989792 4293.733398 124.087013 5388.777832 128.14328 3868.025635 138.015945 118229.1875 150.125153 42042.960938 164.140533 4683.812988 168.135529 9349.910156 176.186676 2040.395142 182.462555 2278.318848 194.114899 277267.75 207.167892 2876.127441 208.180481 168892.109375 209.161728 6946.175293 209.180893 2125.396973 210.195374 10870.149414 212.125839 2334.572266 218.116074 4981.352539 235.141678 5902.27002 253.151276 304318.1875 253.260376 2572.055908 254.185791 95452.117188 254.205521 1599.704956 254.213165 2920.092285 268.952271 2477.334717 END IONS BEGIN IONS TITLE=CCMSLIB00016355584 PEPMASS=232.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C11H21NO4/c1-2-3-4-5-6-7-12-9(11(15)16)8-10(13)14/h9,12H,2-8H2,1H3,(H,13,14)(H,15,16) INCHIAUX=DMLAGWDLVGZUMV-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355584 SCANS=12557 57.068161 323076.90625 57.070679 8604839.0 57.30463 210360.8125 58.037609 438488.21875 60.045231 1770753.625 74.024338 2507847.0 77.22261 215988.78125 84.044952 933708.5625 84.066109 235562.734375 88.039818 49136484.0 88.969887 255072.640625 92.547638 333473.9375 92.553909 1291316.5 97.101501 339394.25 97.797943 255691.984375 98.716927 211876.453125 99.117233 1496827.0 102.055313 4420398.5 116.03447 4374343.0 126.127617 2168702.75 126.89682 256307.03125 134.044601 5796790.5 168.138321 1442565.125 172.102341 1268805.125 172.108276 951342.0625 172.132919 162891952.0 172.15744 855557.5 172.163742 1019634.0625 173.136505 2576206.0 176.481903 265643.15625 186.148621 84936464.0 197.392288 327160.84375 215.146774 413281.59375 217.378067 242468.25 232.105988 1219214.625 232.115417 1008629.625 232.153961 180540800.0 232.192535 855885.0625 232.202362 1309141.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355585 PEPMASS=246.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-6-9-13-10(12(16)17)7-8-11(14)15/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=GFDHJNRXHYGCSN-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355585 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355585 SCANS=12558 53.00679 120674.460938 57.070721 990101.6875 61.541859 163399.921875 70.065933 131057.640625 73.875214 160402.5 84.039909 178078.953125 84.044937 4827375.0 84.0494 100385.890625 85.028954 870100.25 85.048187 643686.375 86.329071 157832.21875 92.549553 639340.1875 98.054321 288053.1875 98.06044 3931981.5 99.063744 681139.4375 102.055313 1130884.25 107.547127 143690.15625 116.070923 319698.6875 116.14373 1212944.625 130.049805 19129394.0 131.02597 162964.796875 131.033859 856131.1875 131.05336 6115659.0 148.060211 533220.5625 150.39006 160690.34375 154.158432 413191.84375 169.696579 179999.53125 182.1297 209695.859375 182.153793 6243402.5 183.157211 6600020.0 199.180237 344923.09375 200.164413 29566696.0 200.183197 3453931.75 228.159256 5414710.5 229.129425 229557.015625 229.16246 15896348.0 246.118042 468402.75 246.169693 51884116.0 246.190033 10782750.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355586 PEPMASS=246.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-6-9-13-10(12(16)17)7-8-11(14)15/h10,13H,2-9H2,1H3,(H,14,15)(H,16,17) INCHIAUX=GFDHJNRXHYGCSN-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355586 SCANS=12559 54.09367 7747.711914 54.581409 6523.085938 56.050369 8706.887695 57.0681 13097.794922 57.07074 147116.265625 57.07341 7202.575195 58.0741 20930.246094 59.711418 6404.327148 59.84074 7526.645996 60.735699 8025.452637 61.54137 12172.921875 70.065918 10153.693359 70.815964 6320.850586 84.039879 19180.679688 84.044968 569241.375 84.04924 10112.276367 85.028923 103611.835938 85.048264 87523.875 88.021873 23256.503906 88.03978 23752.800781 92.549454 19429.171875 92.554893 15983.727539 98.060448 446182.59375 98.066002 5323.391113 99.063713 93417.234375 102.03717 8227.356445 102.055313 144962.1875 103.058411 27567.927734 103.40992 7471.762207 116.070602 46840.652344 116.1436 127668.898438 117.146713 16919.332031 130.029861 12729.141602 130.049881 2599579.0 130.057816 30944.367188 131.034805 57388.871094 131.053452 1043908.1875 131.061188 8147.772949 133.031494 40170.90625 134.027374 10412.451172 148.041702 35594.023438 148.060532 57436.382812 152.142761 20113.203125 154.159012 70616.796875 155.162399 23668.878906 172.133377 40558.382812 182.15387 755659.375 182.16655 11835.185547 183.157257 1118841.375 186.130829 135937.59375 186.148529 67088.171875 187.151627 21371.789062 199.180252 65887.8125 200.164703 3003371.5 200.183411 659219.125 200.202957 33329.949219 200.855911 8749.086914 201.167175 23472.160156 205.161255 9131.567383 218.155914 8401.55957 228.15918 599553.5625 229.162567 2622295.75 246.15155 133179.75 246.169403 4974524.5 246.18985 1807401.5 246.224213 19818.351562 246.241333 15602.96875 246.252472 13555.775391 END IONS BEGIN IONS TITLE=CCMSLIB00016355587 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-5-6-9-14-10(12(16)17)7-8-11(13)15/h10,14H,2-9H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=FJTDUXLGIDROGY-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355587 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355587 SCANS=12560 55.57151 28079.583984 57.039059 40216.257812 57.070679 440521.4375 60.68103 32273.542969 61.295502 40792.570312 64.117538 32570.589844 66.196411 33521.367188 69.356354 33622.832031 70.065727 57801.132812 77.898117 30365.052734 84.039818 64900.28125 84.044937 1845260.0 85.028893 191937.890625 92.553391 73461.765625 95.013702 36994.621094 98.06041 1548761.875 98.066887 57961.648438 102.055298 417677.28125 112.039253 54416.136719 114.394592 30960.882812 116.143753 255865.203125 122.440132 34063.285156 130.049835 17130220.0 148.060333 38961.453125 150.203018 44541.179688 154.158798 311284.5625 161.589478 38473.019531 182.153748 8371843.0 182.187088 49141.640625 185.16333 36263.324219 186.148804 192427.1875 199.166458 100973.570312 199.180252 4729589.5 200.164261 192529.4375 204.160782 35226.714844 218.367874 34423.4375 228.098999 60426.679688 228.159088 17375688.0 245.132996 113113.03125 245.145508 87880.15625 245.185577 17418498.0 256.010315 36896.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016355588 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-5-6-9-14-10(12(16)17)7-8-11(13)15/h10,14H,2-9H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=FJTDUXLGIDROGY-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1112 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355588 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355588 SCANS=12561 55.05518 27829.796875 56.04821 19817.103516 56.050659 56308.132812 57.038929 75822.484375 57.066502 23975.521484 57.06823 63621.472656 57.070702 1392178.125 59.093922 12166.322266 59.11116 18074.537109 61.295441 79747.78125 61.298111 18234.880859 62.988121 13512.573242 70.065811 103287.679688 70.277153 13575.126953 71.086456 29176.445312 74.060692 21512.642578 84.03447 54623.839844 84.036812 32690.445312 84.044937 7654773.0 84.053337 39380.527344 84.055412 51617.453125 84.081291 142935.25 85.023613 16471.304688 85.028908 940772.9375 85.034203 26984.185547 85.053177 50358.972656 86.060631 62129.007812 87.044563 60298.507812 88.040047 40613.074219 92.551422 47261.0625 95.013138 71695.484375 97.101601 18190.033203 98.06041 6680113.5 101.071381 28423.660156 102.05529 1680893.75 112.039513 203701.21875 112.075996 35131.5625 113.022614 22434.197266 115.087486 30228.003906 116.069931 18079.582031 116.135147 36108.199219 116.143562 1143108.75 116.152107 27692.634766 126.091423 29614.916016 129.729233 20337.574219 130.005219 30531.445312 130.012543 33376.632812 130.017792 99587.984375 130.023499 122029.585938 130.02977 432712.90625 130.033752 394248.28125 130.049835 60222408.0 130.065399 277116.8125 130.070328 414092.625 130.076019 162914.140625 130.082489 56960.199219 130.087219 108141.4375 130.206863 23188.558594 130.771927 26472.044922 154.15863 1004945.875 154.171783 27993.822266 158.080292 41093.097656 172.096924 67559.117188 172.132477 40969.484375 175.118774 29895.214844 182.10144 39015.152344 182.110168 54045.785156 182.120453 204945.046875 182.126938 174954.78125 182.153778 26268902.0 182.188263 271843.59375 182.21669 27957.542969 186.148361 527358.4375 199.141907 87821.203125 199.150574 73863.039062 199.180206 13910186.0 199.210831 59887.003906 199.218918 83676.953125 200.150345 12519.777344 200.164352 549606.75 204.159088 39874.160156 210.145172 24101.755859 226.501282 22852.992188 227.1754 47807.46875 228.055069 25978.259766 228.084824 69202.453125 228.112335 307695.15625 228.121735 254577.609375 228.159149 45194332.0 228.19574 397186.8125 228.206726 259266.328125 228.21994 117738.164062 228.247025 46062.140625 228.258331 25056.726562 244.682388 35018.035156 245.133041 243023.59375 245.144363 193148.75 245.185562 38773412.0 245.226929 265609.6875 245.239029 227558.96875 245.284058 30306.072266 END IONS BEGIN IONS TITLE=CCMSLIB00016355589 PEPMASS=245.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-5-6-9-14-10(12(16)17)7-8-11(13)15/h10,14H,2-9H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=FJTDUXLGIDROGY-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355589 SCANS=12562 50.36779 13034.140625 51.531189 14969.165039 54.588261 14896.041992 57.039051 15158.791992 57.070721 236511.828125 59.70956 15195.59082 84.039833 36506.804688 84.044983 1130435.0 84.050209 24797.375 85.028954 137225.015625 92.552567 95657.914062 95.013382 15855.251953 98.060417 927015.5625 98.066917 30183.962891 101.619308 17445.119141 102.055428 203995.59375 116.143578 172470.390625 130.029358 69246.648438 130.049896 9972653.0 130.069687 51357.15625 154.158829 180239.71875 182.12088 23835.761719 182.153839 4815555.0 186.148865 44988.761719 191.389389 17950.068359 199.180313 2668710.0 199.450745 16837.824219 200.164505 118945.90625 228.15921 9488518.0 245.134903 41368.863281 245.145416 44913.257812 245.185654 8910440.0 245.237228 50804.785156 245.252563 25453.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016355590 PEPMASS=267.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-5-6-9-14-10(12(16)17)7-8-11(13)15/h10,14H,2-9H2,1H3,(H2,13,15)(H,16,17) INCHIAUX=FJTDUXLGIDROGY-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355590 SCANS=12563 55.339291 1665.798096 58.80476 1828.848633 65.253319 1661.579468 68.976196 1755.195923 70.011803 1794.686401 92.549599 4120.20459 92.55481 2236.775635 98.984268 4342.075684 112.868042 1992.435913 124.036453 8507.668945 152.031082 5334.806641 154.007507 2016.840332 205.167252 2095.669922 209.182693 3312.624756 221.197998 2860.703613 249.156921 134140.734375 250.140579 29524.052734 265.190613 2019.551636 267.166016 84653.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016355591 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-10-8-9(11)12/h10H,2-8H2,1H3,(H,11,12) INCHIAUX=ZHABVKVHMOPJPW-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355591 SCANS=12564 57.070728 1609626.75 57.072899 35691.332031 57.07357 57494.6875 72.081383 50168.929688 76.035583 67911.804688 76.039978 1685841.25 76.043457 26733.302734 81.515228 35987.042969 92.549141 178728.421875 92.555389 88808.125 104.847023 30387.615234 128.106689 56313.144531 128.143387 10592466.0 129.102356 58179.152344 144.475067 38271.109375 174.090622 46552.378906 174.116531 121231.53125 174.148682 14472294.0 174.180313 106553.585938 193.30806 33213.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016355592 PEPMASS=174.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(=O)O INCHI=InChI=1S/C9H19NO2/c1-2-3-4-5-6-7-10-8-9(11)12/h10H,2-8H2,1H3,(H,11,12) INCHIAUX=ZHABVKVHMOPJPW-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355592 SCANS=12565 51.380119 4424.854492 57.070728 232888.75 57.07362 9239.555664 63.14996 4354.172363 65.596497 4556.061523 72.792343 4746.21582 76.03997 187489.984375 92.548622 4824.643066 92.553482 13530.25293 102.921852 4665.273438 128.106964 16718.109375 128.123886 8526.22168 128.143372 1490434.125 129.102249 16328.538086 152.755814 4829.929199 156.101898 9555.672852 174.114777 30234.673828 174.123459 12516.452148 174.148697 2117741.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355593 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-4-5-6-7-8-9-15-10-12(17)16-13(11(2)3)14(18)19/h11,13,15H,4-10H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=ZJUUKHOHCFXZDA-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355593 SCANS=12566 50.18721 35543.511719 57.070709 526587.3125 58.06596 97544.382812 58.074039 145062.1875 68.30323 48891.507812 68.314346 61361.644531 72.081459 330330.5625 72.933678 37742.542969 76.03997 185909.65625 77.043518 46472.789062 88.040741 40631.492188 92.54969 103373.46875 97.101837 46471.652344 117.869942 45370.246094 118.086388 687206.3125 128.118088 91444.96875 128.123627 288192.6875 128.127533 189228.578125 128.143387 36184196.0 128.159073 220748.859375 128.163101 232989.453125 128.174194 60314.136719 129.102112 97203.953125 129.14679 685078.75 129.383301 43213.496094 142.15892 755334.5 143.162247 1085828.125 158.117508 82756.84375 174.148682 1270918.75 174.162811 79393.273438 175.15213 1320397.375 214.180099 98341.023438 226.252075 105736.296875 227.211182 876876.8125 227.256012 2150672.75 255.185547 122443.570312 273.155884 186541.25 273.168671 174715.609375 273.195251 424960.96875 273.217316 20213152.0 273.261749 24538462.0 290.027283 39535.660156 END IONS BEGIN IONS TITLE=CCMSLIB00016355594 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-4-5-6-7-8-9-15-10-12(17)16-13(11(2)3)14(18)19/h11,13,15H,4-10H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=ZJUUKHOHCFXZDA-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355594 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355594 SCANS=12567 52.551498 29357.066406 57.058392 33356.332031 57.06852 35260.394531 57.07056 160003.609375 62.082001 29309.310547 68.303192 57539.316406 72.081497 361311.25 92.552597 100199.71875 97.101723 68638.84375 118.086357 850629.0 128.106125 50422.246094 128.118011 124017.21875 128.123535 334335.21875 128.127396 181824.890625 128.143372 45372140.0 128.159073 326847.15625 128.163132 332052.46875 128.168823 84047.78125 129.101837 139546.515625 158.060959 45691.148438 170.860123 41885.996094 174.148956 138407.890625 175.107422 69271.359375 214.179672 135831.203125 227.211349 1178209.625 255.184662 339045.5625 255.20639 47981.425781 273.155457 168345.546875 273.167206 102135.40625 273.216797 23490894.0 273.263916 422011.125 273.278381 105402.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016355595 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_heptanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C14H28N2O3/c1-4-5-6-7-8-9-15-10-12(17)16-13(11(2)3)14(18)19/h11,13,15H,4-10H2,1-3H3,(H,16,17)(H,18,19)/t13-/m0/s1 INCHIAUX=ZJUUKHOHCFXZDA-ZDUSSCGKSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355595 SCANS=12568 52.654499 136898.515625 57.070831 425965.875 62.166828 165917.484375 67.327049 140008.40625 72.081451 806848.625 90.283012 192952.734375 92.319557 173985.578125 92.549316 186095.171875 92.554024 233445.375 94.835564 187791.78125 95.873703 170150.125 109.716202 170084.015625 118.086418 2144578.5 128.143417 107792160.0 128.159348 530692.9375 128.163177 875020.8125 129.10228 456553.96875 140.968384 185791.28125 162.864273 193394.09375 174.148849 230265.5625 227.211761 2543552.75 273.155304 393751.3125 273.216858 57662644.0 273.264587 671284.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355596 PEPMASS=254.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-15-12(13(17)18)8-11-9-14-10-16-11/h9-10,12,15H,2-8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=VPDDTMZEKMEHEB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1125 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355596 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355596 SCANS=12569 50.2402 70965.484375 52.044331 333974.6875 53.466751 69977.3125 54.999981 75534.601562 57.068741 75484.992188 57.071159 230339.078125 61.731129 80086.140625 63.545528 244832.953125 82.053932 377541.09375 83.060928 13958844.0 88.039902 163549.40625 92.548088 122413.328125 92.553619 291394.78125 95.055847 72515.117188 95.060783 5502601.5 96.164864 85923.8125 109.063744 548748.9375 110.063766 119946.820312 110.071457 2756151.25 111.055847 182034.109375 112.08844 97513.34375 114.12825 841800.75 116.143341 628891.1875 124.086937 3591846.25 126.127762 108576.804688 128.143326 2986572.75 139.050049 311372.65625 156.076614 191916.765625 172.132767 379356.84375 181.169693 151598.609375 191.154327 402467.90625 208.116638 187590.28125 208.128143 324929.5 208.139847 1182693.75 208.147812 993747.25 208.180527 145124560.0 208.213257 666096.3125 208.221664 957108.8125 208.233246 326537.84375 208.244995 169612.15625 210.180527 137650.3125 210.196075 8921979.0 236.174866 773252.25 251.104843 117594.46875 254.130554 648863.8125 254.141586 408861.59375 254.185776 84188192.0 254.229919 484340.59375 254.240753 562875.1875 254.256882 203268.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016355597 PEPMASS=276.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_heptanal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C13H23N3O2/c1-2-3-4-5-6-7-15-12(13(17)18)8-11-9-14-10-16-11/h9-10,12,15H,2-8H2,1H3,(H,14,16)(H,17,18) INCHIAUX=VPDDTMZEKMEHEB-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355597 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355597 SCANS=12570 50.609299 2239.349121 60.367989 2291.787109 60.66441 2295.617676 61.738258 3132.16748 63.13335 2479.724854 66.378014 2647.536865 69.040657 4304.66748 84.10022 2873.013428 91.054512 7912.272949 92.553772 12715.262695 105.042717 8252.827148 110.07164 3275.570068 111.0476 3112.909912 117.042458 120078.9375 132.053131 248957.90625 133.027328 6493.841797 133.037308 156219.21875 133.060837 94283.320312 134.068878 29520.109375 149.031754 4650.766113 150.124908 19292.460938 161.03215 14851.805664 164.127228 2745.617432 167.229813 3362.488037 168.136032 6945.195801 182.189957 5635.660156 184.557388 3397.244141 194.114868 105297.25 194.856018 3001.219482 202.162369 4704.550781 208.180679 10412.079102 216.096573 13531.052734 218.190414 4340.415527 230.162369 41907.941406 230.189987 6130.312012 232.15683 3887.239746 232.177887 71883.601562 248.172516 10887.174805 248.200439 9071.276367 258.157104 113485.257812 276.105743 13157.232422 276.118805 16803.701172 276.167786 2638944.25 276.231323 14821.110352 276.267487 7705.716309 END IONS BEGIN IONS TITLE=CCMSLIB00016355598 PEPMASS=216.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H]1CCSC1=O INCHI=InChI=1S/C11H21NOS/c1-2-3-4-5-6-8-12-10-7-9-14-11(10)13/h10,12H,2-9H2,1H3/t10-/m0/s1 INCHIAUX=YYEUXBVJAWPBIJ-JTQLQIEISA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:369 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355598 SCANS=12571 50.252651 16979.382812 56.049629 113158.367188 57.06995 318284.96875 57.07288 52907.90625 58.422611 19837.085938 58.60033 16567.363281 70.065407 44522.46875 72.080513 315722.75 73.010674 47151.488281 73.014236 22701.480469 75.002777 19055.585938 79.9832 18687.332031 84.080963 26807.115234 86.096848 182916.625 90.03672 561011.875 92.549118 61906.503906 92.55529 47659.996094 97.100998 23300.960938 101.005867 123429.023438 104.0532 453856.71875 114.037231 35066.273438 114.127457 27531.158203 116.143387 42902.183594 118.031532 80898.484375 118.085747 66039.0625 120.169777 20481.578125 128.142761 26369.808594 142.158249 76228.210938 154.146011 39709.886719 154.158798 1211245.5 154.177643 29593.015625 168.174591 203816.46875 169.17749 47067.566406 170.190201 12917906.0 170.220062 100167.960938 170.228546 37103.050781 175.151993 61642.5625 188.111618 157147.421875 188.119522 152225.890625 188.133545 432115.6875 188.14653 23364768.0 188.181854 145502.6875 198.131104 354572.1875 198.147873 40771.625 216.098221 28091.982422 216.110199 31162.365234 216.123199 78100.414062 216.141464 4536203.0 216.196304 6672188.5 216.253479 21148.482422 216.260391 20122.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016355599 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H27NO2/c1-4-6-7-8-9-10-14-12(13(15)16)11(3)5-2/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t11-,12-/m0/s1 INCHIAUX=DUWBGGAMXMIEJJ-RYUDHWBXSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355599 SCANS=12572 54.848621 61383.582031 57.07066 963384.375 57.552029 182887.828125 63.262901 65110.941406 66.76432 64128.640625 69.070518 329863.71875 70.066071 152170.546875 75.960861 82289.382812 76.276756 69452.9375 84.081741 156153.453125 86.091667 157249.15625 86.096962 3037967.25 92.551407 322887.125 100.106277 128397.0625 100.112427 1276198.625 104.053146 273157.5 110.237907 77993.21875 114.128159 139012.65625 116.143837 486340.40625 119.901093 74670.007812 128.107529 136228.03125 128.14418 170228.96875 132.101273 486665.125 142.158844 277887.34375 143.162415 230651.0 156.174515 120384.25 171.148956 246986.90625 184.171539 816008.375 184.179184 639152.4375 184.205795 123606384.0 184.240143 757087.875 185.164902 283046.375 188.164993 103225.03125 189.167923 463541.1875 202.162048 1140579.75 212.200943 201597.625 230.162643 1466948.25 230.173492 364543.59375 230.211136 70918472.0 230.249237 422979.53125 230.258423 517291.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016355600 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C13H27NO2/c1-4-6-7-8-9-10-14-12(13(15)16)11(3)5-2/h11-12,14H,4-10H2,1-3H3,(H,15,16)/t11-,12-/m0/s1 INCHIAUX=DUWBGGAMXMIEJJ-RYUDHWBXSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355600 SCANS=12573 50.504292 395619.59375 50.564281 413306.125 56.70454 466743.125 57.07069 6980671.0 57.551929 1242143.5 60.30888 448438.84375 69.070648 3589019.25 70.06636 1094494.375 72.817581 447291.625 73.065666 452321.15625 74.920258 435861.90625 84.081711 1130364.125 86.091629 1164629.5 86.09697 28556012.0 92.552528 1538182.375 94.14444 429183.75 100.106293 873794.6875 100.112511 11703179.0 114.127937 1991661.625 116.143791 4041476.75 123.787193 496527.90625 128.143082 1198634.5 129.632645 473577.375 132.101746 3378757.75 134.061783 598196.75 142.158691 1484086.25 156.174377 1592446.625 184.13385 917881.0625 184.141434 693965.9375 184.171219 7343064.5 184.179245 4308346.0 184.205811 1052795200.0 184.239624 5955717.0 184.26886 1153643.375 212.201263 790486.75 230.163086 4748656.0 230.173096 2554842.0 230.211151 618156800.0 230.249207 4188193.75 230.258453 4477200.0 230.272354 1399772.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355601 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-2-3-4-5-7-10-15-11-8-6-9-12(14)13(16)17/h12,15H,2-11,14H2,1H3,(H,16,17) INCHIAUX=OCLTWOUORQXSBZ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355601 SCANS=12574 53.254219 12516.557617 56.050201 22326.804688 57.070911 47753.058594 61.30471 15546.321289 62.163559 14364.585938 62.355621 15915.149414 67.055038 17928.927734 84.081352 4304639.5 85.06546 25660.902344 86.096962 76954.875 92.552109 40088.523438 93.015556 15419.49707 96.863609 15647.634766 97.494164 19178.652344 98.096962 53974.960938 111.195709 17502.28125 112.076263 122680.609375 116.143578 473800.3125 116.151382 36459.558594 118.908623 19700.652344 130.086227 4674672.0 144.983002 17169.466797 182.190155 2207374.25 184.205658 58552.339844 199.21698 64392.6875 200.200592 1195842.625 209.200485 72555.75 227.211212 425153.9375 228.195526 3978038.75 245.221985 9800763.0 245.273666 67291.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016355602 PEPMASS=245.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C13H28N2O2/c1-2-3-4-5-8-11-15-12(13(16)17)9-6-7-10-14/h12,15H,2-11,14H2,1H3,(H,16,17) INCHIAUX=RMEFAOWJLIWFMN-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1246 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355602 SCANS=12575 53.254219 12516.557617 56.050201 22326.804688 57.070911 47753.058594 61.30471 15546.321289 62.163559 14364.585938 62.355621 15915.149414 67.055038 17928.927734 84.081352 4304639.5 85.06546 25660.902344 86.096962 76954.875 92.552109 40088.523438 93.015556 15419.49707 96.863609 15647.634766 97.494164 19178.652344 98.096962 53974.960938 111.195709 17502.28125 112.076263 122680.609375 116.143578 473800.3125 116.151382 36459.558594 118.908623 19700.652344 130.086227 4674672.0 144.983002 17169.466797 182.190155 2207374.25 184.205658 58552.339844 199.21698 64392.6875 200.200592 1195842.625 209.200485 72555.75 227.211212 425153.9375 228.195526 3978038.75 245.221985 9800763.0 245.273666 67291.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016355603 PEPMASS=248.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-4-5-6-7-9-13-11(12(14)15)8-10-16-2/h11,13H,3-10H2,1-2H3,(H,14,15)/t11-/m0/s1 INCHIAUX=DPJOQYQDOUWTLT-NSHDSACASA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:255 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355603 SCANS=12576 50.539909 162390.125 53.665211 108331.726562 56.050339 1047272.625 57.03463 163838.171875 57.07069 1960000.375 57.073189 208413.203125 60.672119 136530.53125 61.008591 149041.03125 61.011379 2645217.0 61.574848 119913.710938 62.040829 439933.75 70.06588 964799.5625 73.011414 673668.25 74.060638 222375.765625 74.990341 163301.421875 75.026917 136361.0625 85.01123 198040.421875 85.028961 805993.9375 87.02681 3345506.25 88.039909 364323.71875 89.042763 140430.140625 90.037727 3214446.0 90.042824 88720.789062 92.550011 559659.0 100.021927 553128.6875 102.055328 1057717.75 104.053169 4537727.0 105.000816 512569.28125 105.037369 928982.125 116.052879 287263.21875 116.143593 1716598.375 117.916328 148435.765625 118.032082 626574.3125 118.068848 302077.9375 132.047607 467596.8125 132.290756 176658.453125 133.004883 238461.765625 133.011093 604477.625 133.031693 86435048.0 142.15921 263130.03125 143.495956 151794.25 150.058258 1046400.9375 154.158829 53694628.0 172.13295 568483.4375 186.14769 233780.40625 188.111465 585417.0625 188.119324 640695.375 188.146484 97148440.0 188.174835 341053.21875 188.182373 695850.0 198.130905 5794428.5 200.164261 13444565.0 202.123062 483871.34375 202.132065 505837.9375 202.162079 80940208.0 202.201065 476324.28125 214.17984 448832.03125 216.141327 1369766.625 230.157242 490483.15625 239.680374 144294.125 246.282089 197505.4375 248.098969 440440.84375 248.114609 1379334.625 248.125031 1356653.25 248.16748 200467056.0 248.209839 800647.9375 248.221054 1484866.375 248.23613 506796.28125 248.250427 271646.8125 248.28096 187974.375 250.073151 170485.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355604 PEPMASS=248.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C12H25NO2S/c1-3-4-5-6-7-9-13-11(12(14)15)8-10-16-2/h11,13H,3-10H2,1-2H3,(H,14,15)/t11-/m0/s1 INCHIAUX=DPJOQYQDOUWTLT-NSHDSACASA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355604 SCANS=12577 56.050381 2400826.0 56.671169 826395.5 57.070751 4649533.0 58.814911 738177.5 61.011391 13107608.0 62.040958 1387360.0 70.065872 5053912.0 74.060432 1501163.375 75.027061 880431.4375 84.713783 995449.0 85.028954 5021620.0 87.026863 21360100.0 87.032204 1083184.125 88.04007 1062177.5 92.548889 3000100.0 92.555229 2285910.0 102.055077 5174694.5 104.053093 11368357.0 105.000664 1907513.25 105.03714 6566573.0 116.1436 2889677.25 118.068237 1260182.625 128.143692 1521572.375 133.010834 2538350.0 133.031708 454994240.0 133.039337 9015774.0 145.695526 811439.375 150.058578 4697369.0 152.231979 881745.5 154.132736 2111026.0 154.158829 255761808.0 171.939926 748261.0 172.132858 2247039.75 200.164261 71305592.0 200.177994 1697186.75 202.162094 428681920.0 202.200638 2993922.25 248.1138 4778437.0 248.124481 2719497.5 248.167496 741782976.0 248.208679 4921282.0 248.220413 5207033.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355605 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-5-6-9-14-10-7-8-11(13)12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=BKCBYFOEXBYKEQ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355605 SCANS=12578 57.070702 39460.125 60.0453 21900.425781 62.45145 4579.369141 65.586723 5748.625488 70.065887 1004730.375 75.251259 5916.371094 84.081459 27268.404297 86.096916 15029.818359 88.039886 159814.90625 92.549026 12810.266602 92.554703 12604.451172 98.060516 7759.545898 115.087143 11437.998047 116.070831 2372123.0 116.14357 448114.375 117.423798 6269.391602 162.049561 8969.615234 163.053406 30043.263672 168.136627 8393.34082 168.17453 1253961.875 172.117874 16537.880859 172.133026 567308.625 172.143921 9884.50293 172.148544 12874.883789 184.205872 79992.921875 185.164658 128197.773438 185.209351 917100.625 185.22197 10448.419922 186.185135 16760.640625 195.185333 22256.294922 203.166031 6960.899414 209.919357 6300.662598 213.195908 1050354.25 214.144104 61618.394531 214.179886 2765769.25 214.196884 44320.902344 214.221756 19683.082031 231.133942 8918.892578 231.172989 190317.453125 231.206284 1818804.0 231.252579 9623.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016355606 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-5-6-9-14-10-7-8-11(13)12(15)16/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=BKCBYFOEXBYKEQ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355606 SCANS=12579 54.19125 2182.078125 55.294048 2015.17981 63.931438 1926.531982 65.027412 1945.272095 71.982803 305704.90625 71.985977 5245.724609 85.018959 8476.688477 86.004623 3554.238281 86.015411 637664.8125 86.026367 5174.332031 87.592644 2162.48291 90.977081 35016.207031 92.553543 7575.227051 104.992561 4912.916992 110.994232 2312.623535 138.016678 10740.361328 138.052429 358757.3125 144.020172 8310.013672 150.125504 2866.889893 168.174652 3596.866943 184.336029 2430.008057 190.156937 13237.141602 194.115219 20656.853516 207.167511 4797.675293 208.181824 2583.418701 231.651215 2396.810547 235.177917 84161.648438 236.161789 260053.828125 253.115234 3998.904541 253.146317 12535.956055 253.152191 11523.831055 253.188385 1039613.3125 253.208694 18094.048828 254.186462 2773.120361 END IONS BEGIN IONS TITLE=CCMSLIB00016355607 PEPMASS=231.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-5-6-10-14-11(12(15)16)8-7-9-13/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=VKLDAAZRZLUSBI-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355607 SCANS=12580 57.070702 39460.125 60.0453 21900.425781 62.45145 4579.369141 65.586723 5748.625488 70.065887 1004730.375 75.251259 5916.371094 84.081459 27268.404297 86.096916 15029.818359 88.039886 159814.90625 92.549026 12810.266602 92.554703 12604.451172 98.060516 7759.545898 115.087143 11437.998047 116.070831 2372123.0 116.14357 448114.375 117.423798 6269.391602 162.049561 8969.615234 163.053406 30043.263672 168.136627 8393.34082 168.17453 1253961.875 172.117874 16537.880859 172.133026 567308.625 172.143921 9884.50293 172.148544 12874.883789 184.205872 79992.921875 185.164658 128197.773438 185.209351 917100.625 185.22197 10448.419922 186.185135 16760.640625 195.185333 22256.294922 203.166031 6960.899414 209.919357 6300.662598 213.195908 1050354.25 214.144104 61618.394531 214.179886 2765769.25 214.196884 44320.902344 214.221756 19683.082031 231.133942 8918.892578 231.172989 190317.453125 231.206284 1818804.0 231.252579 9623.472656 END IONS BEGIN IONS TITLE=CCMSLIB00016355608 PEPMASS=253.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_heptanal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C12H26N2O2/c1-2-3-4-5-6-10-14-11(12(15)16)8-7-9-13/h11,14H,2-10,13H2,1H3,(H,15,16) INCHIAUX=VKLDAAZRZLUSBI-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355608 SCANS=12581 54.19125 2182.078125 55.294048 2015.17981 63.931438 1926.531982 65.027412 1945.272095 71.982803 305704.90625 71.985977 5245.724609 85.018959 8476.688477 86.004623 3554.238281 86.015411 637664.8125 86.026367 5174.332031 87.592644 2162.48291 90.977081 35016.207031 92.553543 7575.227051 104.992561 4912.916992 110.994232 2312.623535 138.016678 10740.361328 138.052429 358757.3125 144.020172 8310.013672 150.125504 2866.889893 168.174652 3596.866943 184.336029 2430.008057 190.156937 13237.141602 194.115219 20656.853516 207.167511 4797.675293 208.181824 2583.418701 231.651215 2396.810547 235.177917 84161.648438 236.161789 260053.828125 253.115234 3998.904541 253.146317 12535.956055 253.152191 11523.831055 253.188385 1039613.3125 253.208694 18094.048828 254.186462 2773.120361 END IONS BEGIN IONS TITLE=CCMSLIB00016355609 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-2-3-4-5-9-12-17-15(16(18)19)13-14-10-7-6-8-11-14/h6-8,10-11,15,17H,2-5,9,12-13H2,1H3,(H,18,19) INCHIAUX=FAFPLVPHSHMETL-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355609 SCANS=12582 51.12233 95953.953125 54.546829 223674.578125 57.068352 225593.4375 57.070751 1468070.875 62.91658 125292.1875 66.047707 317790.15625 71.753128 123776.695312 79.054741 203035.28125 85.358177 121488.585938 88.039787 618369.5 91.055618 136401.015625 92.550529 439374.03125 92.634163 115402.5 103.054512 1802523.75 105.070107 1324394.625 107.049278 1464285.375 116.143463 821664.625 120.080879 16201669.0 128.143448 527615.75 130.777405 124744.5625 131.049118 4006546.25 134.096344 5846552.5 134.104065 134378.28125 149.059677 1201044.0 154.158722 183938.078125 162.090546 620328.0625 166.086075 1899666.625 172.132874 2057418.0 200.163773 246781.8125 203.043243 148293.875 218.146332 894547.4375 218.190048 135550896.0 218.224197 720632.0625 218.234268 836702.5 246.184799 750762.6875 264.137115 880549.625 264.148346 595649.8125 264.195404 115769296.0 264.241974 636913.5625 264.253906 835034.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355610 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C16H25NO2/c1-2-3-4-5-9-12-17-15(16(18)19)13-14-10-7-6-8-11-14/h6-8,10-11,15,17H,2-5,9,12-13H2,1H3,(H,18,19) INCHIAUX=FAFPLVPHSHMETL-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355610 SCANS=12583 51.105949 355977.90625 54.47393 489901.9375 54.546741 1607818.375 57.07074 6965976.5 57.073212 684155.0625 58.8657 445111.25 66.04792 1258493.375 70.066978 524461.5625 72.614578 430679.3125 74.025223 526650.1875 79.054657 647115.75 88.039787 2365513.25 88.181183 511120.3125 88.3563 481891.4375 91.055199 738749.375 92.549171 1031809.5625 92.554337 896435.0 103.054604 9737682.0 104.05513 493601.5 105.070198 6493469.0 107.049454 7601436.5 107.355949 522974.3125 116.1437 5347056.0 120.080948 89223368.0 121.152496 538486.875 123.659416 513613.90625 128.1436 2648077.25 131.049133 21203086.0 134.085968 1059025.25 134.096375 32450048.0 149.059677 6159587.5 162.091354 2618587.5 166.08609 11559075.0 166.098816 957741.9375 172.132843 7088722.5 218.109406 766283.1875 218.134003 1532797.75 218.146286 5134727.5 218.155029 4202154.0 218.190155 729462336.0 218.224564 3090362.25 218.234283 4823045.0 218.247025 1690749.25 246.184784 4473273.0 247.726166 581852.75 264.120544 1597100.75 264.13681 4556555.5 264.148804 3500034.0 264.195526 642254016.0 264.24231 3800754.5 264.253998 4731108.0 264.270782 1619526.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355611 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C12H23NO2/c1-2-3-4-5-6-9-13-10-7-8-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15) INCHIAUX=KCWRNPSNHDPAGE-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355611 SCANS=12584 53.544079 1272631.5 57.070541 2446987.75 66.731277 281547.34375 70.06208 697537.3125 70.065727 7222454.0 83.073929 290284.375 84.081268 6606913.5 92.552742 1757306.875 116.070686 4063453.25 141.215363 325318.84375 168.144623 2317469.75 168.151367 1744096.5 168.174438 335492512.0 168.198212 1858478.875 168.204208 2191939.0 178.29007 328395.34375 214.099762 529358.1875 214.13681 3852228.5 214.146545 3224425.5 214.179779 600972288.0 214.213745 3029435.0 214.222961 3576221.5 214.233902 918399.1875 214.25116 3099167.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355612 PEPMASS=214.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C12H23NO2/c1-2-3-4-5-6-9-13-10-7-8-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15) INCHIAUX=KCWRNPSNHDPAGE-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:692 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355612 SCANS=12585 50.079762 659140.25 53.54414 2657050.0 57.070629 5597906.5 68.719414 640487.5625 68.863251 724111.25 70.062088 1482591.375 70.065811 20238562.0 70.06958 1293445.625 70.69632 653196.9375 71.237106 717427.375 84.081383 18698920.0 87.11277 733842.125 88.444946 916719.125 92.553993 2823400.5 116.070763 12047998.0 126.129128 950516.625 129.583939 871127.8125 168.144608 5086448.0 168.15152 2960402.75 168.1745 806714752.0 168.204086 5832845.5 168.220749 1282569.25 168.236725 962886.1875 184.493881 913464.6875 186.990036 836452.0 214.09996 1524511.5 214.12439 3327196.5 214.136612 8860053.0 214.146561 5086494.5 214.179871 1390417152.0 214.222336 8659188.0 214.247467 2499594.0 214.269913 1688246.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355613 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C10H21NO3/c1-2-3-4-5-6-7-11-9(8-12)10(13)14/h9,11-12H,2-8H2,1H3,(H,13,14) INCHIAUX=YRZAQGCQVCBESE-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355613 SCANS=12586 51.039188 5912.401367 51.982899 3674.641113 52.539879 3076.94043 56.050331 36272.460938 57.06852 3809.467529 57.070728 126872.804688 57.07357 5282.260742 60.045219 108469.460938 60.048321 4860.210449 70.065857 38431.863281 74.043747 3445.7771 74.060753 63318.675781 84.044899 7251.591309 87.586678 3551.948486 88.039841 112037.007812 89.042419 9116.117188 92.553841 12805.414062 102.055367 18255.251953 102.883072 3821.281006 106.050194 158185.078125 106.057327 8873.202148 114.127449 6359.793945 117.070358 4827.955078 140.143341 72810.5 154.158554 10944.818359 156.14827 4412.271484 158.127182 15101.762695 158.153809 2183424.0 158.189331 6104.885742 168.137756 12783.542969 174.148285 6907.275879 186.148651 887114.875 190.65596 4436.326172 204.119247 19457.4375 204.15921 2869161.0 204.210098 5006.39209 END IONS BEGIN IONS TITLE=CCMSLIB00016355614 PEPMASS=204.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C10H21NO3/c1-2-3-4-5-6-7-11-9(8-12)10(13)14/h9,11-12H,2-8H2,1H3,(H,13,14) INCHIAUX=YRZAQGCQVCBESE-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355614 SCANS=12587 50.623718 13368.271484 51.039169 34301.929688 56.050381 169327.734375 57.068371 19099.240234 57.070709 606392.6875 57.073551 23957.894531 58.486542 15372.310547 60.045238 521252.25 60.048328 24339.703125 70.065887 184722.84375 74.060677 285431.9375 82.194847 13874.115234 84.045059 30637.162109 88.034599 26675.568359 88.039841 417812.03125 92.550117 30737.646484 92.554916 17934.929688 102.055351 82571.640625 106.050194 653462.8125 114.128143 31991.259766 117.538567 17205.583984 130.197556 17780.636719 140.14325 336950.6875 140.565964 16126.641602 154.157776 18571.441406 158.118881 26182.726562 158.126923 46850.050781 158.153809 8892972.0 158.174789 42934.101562 158.18103 59410.101562 168.138107 62642.746094 174.147888 20983.613281 186.148651 3770333.75 204.107193 30063.205078 204.159195 11920833.0 204.198822 77203.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016355615 PEPMASS=218.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C11H23NO3/c1-3-4-5-6-7-8-12-10(9(2)13)11(14)15/h9-10,12-13H,3-8H2,1-2H3,(H,14,15) INCHIAUX=CCMYSKCMLKXCIU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355615 SCANS=12588 50.040421 206635.421875 54.54287 389292.03125 54.545349 121802.875 55.055389 156210.765625 56.05035 2131265.25 57.034599 160093.625 57.068611 195721.546875 57.070709 6373740.0 57.073601 278180.5 58.06596 311286.65625 70.065918 650486.1875 72.081421 567531.5625 74.060707 6377757.0 76.567673 128255.132812 84.045029 288560.5 84.081528 258704.046875 88.076157 1011071.375 92.549232 202855.25 92.554039 203719.046875 95.937073 160726.046875 97.101723 220880.34375 98.060402 882621.125 99.117104 471838.5 102.048271 277713.3125 102.055267 8678467.0 102.062248 177276.671875 104.070396 146848.28125 105.536423 152249.015625 107.566223 129481.359375 107.969017 136481.984375 112.112297 189988.109375 114.127777 320264.96875 116.070801 5478661.0 116.078949 319482.65625 116.218483 144916.359375 120.065613 2627837.0 120.080582 144916.90625 126.127419 361761.5625 144.138123 317184.90625 154.158844 15095996.0 156.174637 1091422.625 158.153931 618750.625 170.190323 404419.4375 172.138733 653388.1875 172.169342 84374656.0 172.193771 841068.9375 172.198868 223936.34375 174.148727 4768925.5 182.153732 12059068.0 190.141861 3220435.0 200.125854 656212.625 200.164246 85245872.0 200.194519 362977.21875 200.203064 618123.4375 218.131973 306912.5625 218.140015 1636649.25 218.174774 150154688.0 218.219299 897976.125 218.231888 371064.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355616 PEPMASS=218.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C11H23NO3/c1-3-4-5-6-7-8-12-10(9(2)13)11(14)15/h9-10,12-13H,3-8H2,1-2H3,(H,14,15) INCHIAUX=CCMYSKCMLKXCIU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1059 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355616 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355616 SCANS=12589 54.542931 27555.330078 55.05518 35270.695312 56.050331 226473.890625 56.835209 14423.556641 57.068531 23473.974609 57.070709 626054.4375 57.072922 16129.71875 57.07354 26309.884766 58.065941 18873.263672 66.558197 14714.855469 70.065849 57980.003906 72.081352 77128.8125 74.056618 29579.576172 74.060753 665752.8125 84.044769 28541.068359 88.076141 70440.367188 92.551727 28813.462891 97.101433 34242.359375 98.060471 65706.1875 99.117271 33267.539062 102.048447 31993.996094 102.055283 836748.0 102.060463 16076.955078 107.630569 16973.242188 112.112694 20387.544922 114.127853 23305.789062 116.062714 36362.5625 116.07074 504715.90625 120.065681 247625.671875 126.127617 55043.105469 132.247574 17605.916016 144.13829 39484.738281 154.158859 1224244.875 154.17218 22660.837891 156.139084 25387.417969 156.174789 103984.210938 158.154129 33732.175781 170.190079 27675.578125 172.138702 60303.207031 172.169327 7853714.0 174.148621 459643.25 182.153748 1119040.0 186.148636 29107.578125 200.125931 55284.460938 200.16423 8194852.0 200.193726 26923.304688 200.203064 63832.359375 218.131424 80710.960938 218.174744 14546319.0 218.219238 103649.460938 END IONS BEGIN IONS TITLE=CCMSLIB00016355617 PEPMASS=303.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H26N2O2/c1-2-3-4-5-8-11-19-17(18(21)22)12-14-13-20-16-10-7-6-9-15(14)16/h6-7,9-10,13,17,19-20H,2-5,8,11-12H2,1H3,(H,21,22) INCHIAUX=XIRVTNIVWIQKKU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:279 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355617 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355617 SCANS=12590 52.116199 117810.585938 53.238449 117548.929688 57.070709 1007938.625 60.045151 781478.1875 60.939911 120785.859375 62.541458 132181.0625 67.580559 133773.828125 69.529282 123518.140625 74.024246 379859.21875 78.553833 125494.78125 88.039833 14308484.0 92.548317 268705.0 92.553993 331847.03125 95.132294 124883.09375 102.657639 143094.46875 115.054802 413265.625 116.143593 1522178.75 117.057587 585960.8125 118.0653 2993554.0 126.127693 264375.96875 130.065292 606373.8125 132.059982 722003.4375 132.080734 110495232.0 132.09671 762124.4375 132.101364 657350.1875 142.064957 567001.4375 143.073151 461738.09375 144.044571 351663.375 144.069016 199207.15625 144.080658 7081751.0 144.092148 230211.59375 146.05986 39878516.0 155.767838 145010.265625 160.075851 495050.59375 170.059814 2158772.75 172.132935 38195944.0 174.148438 161445.71875 188.035461 727614.5 188.042267 584384.5625 188.070374 102591184.0 188.105331 642944.25 255.920578 167691.9375 256.511719 146263.625 257.200867 3189428.25 281.000793 140229.953125 303.206177 37677044.0 303.2659 580625.3125 315.2966 160372.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355618 PEPMASS=303.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H26N2O2/c1-2-3-4-5-8-11-19-17(18(21)22)12-14-13-20-16-10-7-6-9-15(14)16/h6-7,9-10,13,17,19-20H,2-5,8,11-12H2,1H3,(H,21,22) INCHIAUX=XIRVTNIVWIQKKU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:980 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355618 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355618 SCANS=12591 56.183929 328656.9375 56.97691 311131.03125 57.070728 4047520.5 57.18869 370205.8125 60.045212 2082498.75 64.334229 383487.78125 66.267647 370338.28125 67.353943 411596.125 72.457939 417309.25 74.024353 1129081.375 75.346474 395179.5625 75.800194 448688.46875 81.245987 445389.0 88.039864 54918920.0 91.054771 769459.0625 92.550507 1156252.0 115.054817 1171879.625 116.143692 5452165.0 117.057343 2139974.75 118.065338 9345145.0 126.127563 727789.1875 130.065384 583897.75 131.072968 509761.5 132.060074 3162720.75 132.064194 2116553.0 132.08078 397775840.0 132.096939 2117483.5 132.101578 2385349.75 132.124146 530416.3125 142.06546 1756548.125 143.07312 1622421.5 144.043976 1002898.5625 144.080688 27585398.0 146.036301 928505.75 146.059921 148986832.0 160.075531 1516011.375 170.059906 9101347.0 172.133011 145234992.0 172.172577 609559.25 174.148331 680891.3125 188.035355 2959877.25 188.043411 1944449.5 188.057785 7869655.0 188.070435 383055616.0 188.105408 2272577.75 257.200897 13438392.0 299.642548 449728.65625 303.206299 145355840.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355619 PEPMASS=325.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C18H26N2O2/c1-2-3-4-5-8-11-19-17(18(21)22)12-14-13-20-16-10-7-6-9-15(14)16/h6-7,9-10,13,17,19-20H,2-5,8,11-12H2,1H3,(H,21,22) INCHIAUX=XIRVTNIVWIQKKU-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355619 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355619 SCANS=12592 56.76619 2667.183594 60.99905 3208.842773 61.77779 2475.665771 63.916 2551.602051 64.854889 2803.388672 74.069099 2968.598633 92.549431 3992.105469 92.554642 2666.978027 97.029373 2923.822266 112.087227 2744.618164 138.124924 13169.811523 138.509155 2862.791748 150.125259 261115.796875 168.135864 74211.625 170.19046 8996.984375 181.060486 3904.770752 182.057571 160481.859375 191.151428 6485.241211 194.115067 1416575.5 194.151474 10939.430664 210.052383 136818.125 212.125671 14004.491211 215.299011 3132.138672 235.140854 17531.154297 249.069351 3062.496338 279.170746 7265.438477 307.178314 9435.641602 325.188202 1239217.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355620 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-11-17-15(16(19)20)12-13-7-9-14(18)10-8-13/h7-10,15,17-18H,2-6,11-12H2,1H3,(H,19,20) INCHIAUX=QUQNWGXYFDNUHA-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355620 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355620 SCANS=12593 56.067371 99492.179688 57.068161 194174.34375 57.070721 1381613.875 57.073231 137025.203125 58.545311 237089.0 70.046387 287094.6875 77.039253 170785.203125 82.022789 108145.054688 91.05455 936058.1875 92.550537 147316.6875 93.069717 146108.5625 95.049728 711399.5625 97.201813 109667.84375 103.054703 341153.5625 107.049988 255300.3125 109.065376 144264.203125 114.128464 137179.953125 116.14357 18176506.0 119.049263 11659138.0 121.05822 91733.523438 121.064842 3782455.25 123.044113 24345182.0 128.143448 484992.0 133.065323 155644.5 135.067719 168157.875 136.075531 8505895.0 137.059174 382579.71875 147.043854 19803144.0 150.091248 3340296.75 165.054443 38067732.0 165.082855 178495.59375 172.13266 482769.0625 178.086456 318290.625 182.080597 783368.4375 191.509628 142748.875 234.136215 599279.625 234.146973 525584.375 234.18486 105445712.0 234.234497 644770.4375 234.246506 189818.1875 262.178802 833398.125 280.126312 647355.375 280.190308 123854712.0 280.240051 645477.625 280.254608 720086.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355621 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-11-17-15(16(19)20)12-13-7-9-14(18)10-8-13/h7-10,15,17-18H,2-6,11-12H2,1H3,(H,19,20) INCHIAUX=QUQNWGXYFDNUHA-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355621 SCANS=12594 55.55135 66576.71875 57.070511 169557.671875 91.05442 98515.070312 92.547997 100471.96875 92.55323 256700.75 95.049431 177996.109375 95.216667 77190.492188 99.086952 82129.625 99.605453 80639.9375 116.14357 2750283.25 119.049149 1612574.25 121.064491 467419.78125 123.044083 3458001.5 127.162209 85579.445312 128.934616 75359.71875 136.044647 78497.46875 136.075607 1286947.75 145.746063 87217.953125 147.032837 143571.90625 147.043884 2389694.5 150.091095 326825.875 160.085007 89172.898438 165.054398 5398529.0 165.065933 76025.367188 182.080597 140891.890625 234.184799 16329104.0 245.652618 114146.078125 262.180542 109162.054688 280.190247 17004688.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355622 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-13-11(10(2)3)12(14)15/h10-11,13H,4-9H2,1-3H3,(H,14,15) INCHIAUX=PGKUXEHWAWZHND-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch1_P1_A4.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355622 SCANS=12595 53.00502 230408.203125 54.048141 518763.3125 54.390491 230879.828125 55.055119 361955.1875 57.070671 3124358.0 62.966621 211997.234375 70.066139 583878.5 72.081467 7226108.0 74.025078 248773.375 86.096939 4245876.0 92.54985 625116.3125 107.185921 265051.21875 114.127739 439954.625 116.143501 355689.09375 118.086433 1982485.625 137.443573 259043.46875 142.158325 368508.3125 168.174683 725152.6875 169.125748 341831.3125 170.134216 352783.09375 170.151276 766302.9375 170.159866 2518104.0 170.166122 1758661.125 170.190125 323960192.0 170.214432 1625114.125 170.220505 2111691.75 170.228912 665101.6875 170.25415 348810.96875 188.146255 343064.125 199.672211 279215.25 216.140884 408023.15625 216.152298 1344852.125 216.195648 185704064.0 216.25174 553102.0625 235.653244 297110.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016355623 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-6(5-11)10-7(9(14)15)3-2-4-8(12)13/h6-7,10-11H,2-5H2,1H3,(H,12,13)(H,14,15) INCHIAUX=RCDFCSTVEPKRTB-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:2961 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355623 SCANS=12596 53.834148 1671.405151 64.383476 1645.65271 88.07605 2594.875732 89.941803 1671.369751 92.553749 1965.360962 98.060509 15002.134766 114.091362 7498.102051 116.070717 5851.666992 133.100815 2464.504883 138.090759 2358.614014 142.0858 4311.575684 144.065109 8330.600586 144.080536 2460.758301 145.084442 10047.557617 156.101913 15420.439453 160.096527 17711.123047 162.07634 2279.364014 174.11232 106260.375 174.123413 2450.41333 184.096497 11205.882812 192.139191 2010.661865 196.93158 4236.421875 202.104889 5562.55127 202.123322 2661.904541 220.10112 3412.726074 220.117477 70867.460938 220.133362 3169.651123 220.17009 4080.081543 220.205444 2715.879395 END IONS BEGIN IONS TITLE=CCMSLIB00016355624 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-6(5-11)10-7(9(14)15)3-2-4-8(12)13/h6-7,10-11H,2-5H2,1H3,(H,12,13)(H,14,15) INCHIAUX=RCDFCSTVEPKRTB-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355624 SCANS=12597 55.016609 5194.226074 55.01894 11331.467773 58.06596 26936.277344 61.38871 4639.285156 70.066048 10997.666992 73.01123 8900.59668 76.076286 17399.482422 83.04966 5326.920898 88.07605 5249.257324 92.551941 11577.825195 96.081139 8950.496094 98.053917 6362.423828 98.060493 369987.125 98.067039 13293.775391 98.278 5137.379395 99.044449 13355.305664 110.09623 9182.921875 114.091728 57190.554688 116.07074 103548.460938 125.094551 5241.78125 128.070786 6148.813965 136.90976 5987.949707 138.091324 76539.875 140.070343 10512.416016 144.06546 162363.28125 145.031677 32574.871094 145.049118 6343.702637 145.141663 14497.970703 156.088806 12666.695312 156.101868 401147.1875 156.115082 10181.845703 160.096909 8218.34082 162.075943 51915.519531 174.081161 18364.339844 174.112411 2405961.75 174.143723 18879.105469 184.096756 334478.9375 184.113571 10345.342773 202.107208 42968.226562 220.117798 1495275.0 220.153503 56529.957031 220.208038 7247.592773 241.238159 5356.001465 END IONS BEGIN IONS TITLE=CCMSLIB00016355625 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-6(5-11)10-7(9(14)15)3-2-4-8(12)13/h6-7,10-11H,2-5H2,1H3,(H,12,13)(H,14,15) INCHIAUX=RCDFCSTVEPKRTB-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1595 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355625 SCANS=12598 55.018829 72802.890625 58.065868 196111.609375 63.104439 58685.652344 66.465317 59227.523438 70.065826 78903.4375 71.838593 73069.695312 76.076302 132875.21875 83.843689 66507.828125 88.039337 69337.359375 92.55291 218040.109375 95.423248 61251.441406 97.473122 64845.535156 98.060509 3803274.0 98.066994 157597.953125 99.044533 79225.382812 105.564079 59177.152344 110.096657 86295.765625 114.091957 460175.625 116.070847 1235039.875 118.756554 66814.429688 120.322884 83757.484375 138.09111 635967.125 140.070572 103547.71875 144.06546 1796241.625 144.138916 81812.273438 145.141754 318138.4375 156.101898 4163109.5 156.115036 138045.4375 162.076187 414246.59375 174.112411 23463482.0 184.084213 71954.789062 184.096634 3262761.75 202.107391 533194.4375 220.117798 14991773.0 240.999634 68623.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016355626 PEPMASS=242.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-6(5-11)10-7(9(14)15)3-2-4-8(12)13/h6-7,10-11H,2-5H2,1H3,(H,12,13)(H,14,15) INCHIAUX=RCDFCSTVEPKRTB-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1596 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355626 SCANS=12599 51.011318 40444.644531 92.549629 128476.726562 92.555588 98749.453125 98.058022 195083.203125 167.031525 205684.96875 169.818085 62719.484375 174.206772 51703.3125 196.094101 303243.15625 206.077591 84545.9375 224.072418 41742.613281 224.089127 1980977.75 224.126221 72574.226562 242.099548 14287746.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355627 PEPMASS=226.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNC(C)CO)ccc1O INCHI=InChI=1S/C12H19NO3/c1-9(8-14)13-6-5-10-3-4-11(15)12(7-10)16-2/h3-4,7,9,13-15H,5-6,8H2,1-2H3 INCHIAUX=WFELMBMOXYBFMD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355627 SCANS=12600 51.132778 400198.90625 59.305321 404562.5625 67.360298 425249.75 67.562393 471604.65625 76.076271 1451649.25 78.138763 416587.71875 80.46463 454814.0625 85.825607 467007.78125 88.076157 1527246.125 91.054688 6947098.5 92.549797 1725989.5 95.0495 3979760.0 107.443748 475900.25 110.628578 613125.875 110.952919 456607.6875 114.826782 474550.09375 119.049263 15952319.0 123.080467 1683233.375 136.051697 2360910.0 137.060028 2557948.25 139.078415 496558.8125 151.049896 2129178.25 151.055145 1568596.125 151.075241 302676864.0 151.100388 2228117.75 180.465561 502460.09375 226.143417 63320276.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355628 PEPMASS=253.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H16N2O4/c1-8(7-15)14-10-4-2-9(3-5-10)12(18)13-6-11(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,13,18)(H,16,17) INCHIAUX=LOKMNBIAUZJQTN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355628 SCANS=12601 55.388691 1632.083862 56.024502 1634.902344 56.577881 1393.996094 62.871738 1406.725952 92.549797 2039.483032 92.554321 3761.550293 107.523911 2032.888306 120.044617 8176.651367 120.74028 1966.206177 144.476257 2037.828491 149.793793 1721.053833 152.107178 3744.622314 155.070343 2651.13916 164.106873 9617.506836 178.086075 34994.953125 195.07663 4695.635742 207.041748 2104.499023 208.096359 2339.507324 235.107834 2557.838379 253.117615 6234.40625 253.154587 4198.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016355629 PEPMASS=253.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)Nc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C12H16N2O4/c1-8(7-15)14-10-4-2-9(3-5-10)12(18)13-6-11(16)17/h2-5,8,14-15H,6-7H2,1H3,(H,13,18)(H,16,17) INCHIAUX=LOKMNBIAUZJQTN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355629 SCANS=12602 59.050121 271022.03125 60.08482 167794.234375 63.81966 170837.015625 84.863998 205954.0 92.05024 280081.53125 92.551842 344420.4375 94.065666 2232422.0 96.755081 171217.796875 110.059578 204026.75 119.037888 205482.875 119.073334 593436.25 120.044617 14386897.0 134.09642 717156.0625 146.733932 210251.96875 149.070053 373934.5 152.10701 2428761.75 160.075607 1645099.125 172.228653 197648.359375 178.053802 1611531.5 178.06105 1100545.125 178.086166 230047616.0 178.112183 1171790.625 178.118683 1637283.5 178.155548 274050.3125 189.102661 498728.25 191.119064 220207.796875 195.07634 5795235.0 235.107254 1777030.875 253.117966 6977499.5 253.144531 308429.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016355630 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-8(7-17)16-13(14(19)20)4-9-6-15-12-3-2-10(18)5-11(9)12/h2-3,5-6,8,13,15-18H,4,7H2,1H3,(H,19,20)/t8?,13-/m0/s1 INCHIAUX=SMCJSVOHLQOWFH-RLROJCQXSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355630 SCANS=12603 50.098049 11596.205078 51.015751 14563.75293 51.572128 12200.202148 54.214039 14773.75293 55.273369 13420.834961 57.16465 14032.676758 62.29969 14980.705078 74.024384 146616.203125 76.076286 56350.613281 83.997414 17099.117188 86.0606 238261.265625 90.369591 17491.957031 92.550194 70445.945312 113.278748 16720.685547 114.054848 27267.416016 131.049057 17214.285156 132.065536 1721884.0 132.072784 28844.195312 132.076401 31703.289062 132.08136 44032.523438 133.051819 19793.291016 134.060059 350516.03125 146.060608 32736.212891 147.610626 15042.571289 148.075577 4299296.0 158.05983 131890.015625 159.066788 35483.167969 160.039276 40095.242188 160.075577 845749.8125 160.089157 36052.273438 162.054794 3829738.5 175.087173 16383.491211 176.070068 26763.460938 180.19754 17494.488281 186.054794 352791.25 186.112289 26120.847656 204.025345 65316.066406 204.034485 39738.984375 204.065399 10468544.0 204.105225 74825.664062 233.128372 348623.09375 261.176666 20525.570312 279.133545 2167076.0 279.183594 35388.222656 280.485046 20223.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016355631 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-8(7-17)16-13(14(19)20)4-9-6-15-12-3-2-10(18)5-11(9)12/h2-3,5-6,8,13,15-18H,4,7H2,1H3,(H,19,20)/t8?,13-/m0/s1 INCHIAUX=SMCJSVOHLQOWFH-RLROJCQXSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355631 SCANS=12604 50.023911 9679.149414 52.544659 8058.868164 59.050049 12810.8125 74.024353 51755.734375 76.076317 33559.980469 86.060623 100801.171875 87.784393 9594.333008 92.553192 61333.625 96.496819 9757.275391 114.285309 13100.189453 132.055237 20594.146484 132.065536 669143.75 132.080856 26729.253906 134.060135 107209.851562 142.52327 12543.271484 143.473221 11984.722656 148.075607 1745000.75 158.06012 62468.484375 159.068024 13659.506836 160.039337 12862.898438 160.075623 317639.625 162.054825 1540623.5 186.054703 137052.015625 204.065414 4336844.5 233.128326 165362.875 239.960144 12747.132812 279.133606 855822.125 279.217102 30417.394531 END IONS BEGIN IONS TITLE=CCMSLIB00016355632 PEPMASS=301.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C14H18N2O4/c1-8(7-17)16-13(14(19)20)4-9-6-15-12-3-2-10(18)5-11(9)12/h2-3,5-6,8,13,15-18H,4,7H2,1H3,(H,19,20)/t8?,13-/m0/s1 INCHIAUX=SMCJSVOHLQOWFH-RLROJCQXSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355632 SCANS=12605 53.97403 46651.527344 61.273998 49594.3125 66.705177 54098.132812 69.509743 50934.691406 75.277771 66436.734375 89.803932 55660.539062 92.553459 221531.640625 100.666573 62992.34375 110.058037 440867.625 116.360924 63523.296875 124.037064 68699.398438 141.449524 56777.226562 150.212936 59742.285156 154.047363 10061489.0 198.037872 71138.25 198.052399 2895780.25 198.070984 79631.609375 226.04715 3033188.5 255.110672 121010.171875 283.104919 951980.0625 301.044861 135789.03125 301.115509 17829104.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355633 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCCC(=O)O INCHI=InChI=1S/C9H19NO3/c1-8(7-11)10-6-4-2-3-5-9(12)13/h8,10-11H,2-7H2,1H3,(H,12,13) INCHIAUX=UIVDBQSLMVIAAL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355633 SCANS=12606 58.065769 576186.75 59.049839 380288.125 60.760811 394440.0625 69.070686 4052850.5 73.065468 618491.9375 76.076408 3217173.5 79.054771 979647.5 81.772003 326770.9375 92.551117 2043839.625 96.081169 2854971.0 97.065353 2200306.5 103.095627 374523.6875 114.083611 472637.78125 114.091614 13571886.0 115.075287 2400459.25 126.127838 3247460.75 132.101807 3110289.75 154.122513 22204380.0 156.655853 425768.71875 172.11792 905431.5625 172.133026 19341794.0 190.108475 972118.125 190.1436 178142240.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355634 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCCC(=O)O INCHI=InChI=1S/C9H19NO3/c1-8(7-11)10-6-4-2-3-5-9(12)13/h8,10-11H,2-7H2,1H3,(H,12,13) INCHIAUX=UIVDBQSLMVIAAL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1198 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355634 SCANS=12607 51.899029 43563.816406 52.915409 44563.421875 56.85701 49699.632812 58.065941 143375.75 58.108898 64052.078125 59.04974 85841.59375 69.070663 1022317.5625 73.065468 160226.0 76.07634 625281.1875 79.054817 229593.625 80.454483 61477.484375 84.081467 77997.289062 92.552162 262840.375 96.08123 706542.375 97.065224 524362.125 104.07106 75753.820312 112.076187 93290.117188 114.083557 112897.875 114.091637 3129385.25 115.075684 545303.5625 126.127792 682136.375 127.261803 58976.398438 130.086182 142781.65625 132.101822 664601.3125 144.138596 89669.34375 154.104294 81552.46875 154.122574 5075055.5 154.132339 93976.140625 172.133087 4387549.5 190.076828 84894.195312 190.107727 256208.9375 190.143661 40534216.0 190.189026 83469.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016355635 PEPMASS=247.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)CO)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-8(7-14)12-6-4-3-5-10(11(16)17)13-9(2)15/h8,10,12,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1 INCHIAUX=FISCTMLKUCSFGD-HTLJXXAVSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355635 SCANS=12608 56.38699 9592.130859 67.121536 12626.110352 68.440727 11978.235352 72.081291 25198.894531 76.076271 22615.810547 79.151573 10637.216797 84.081352 583395.5625 84.955467 12642.957031 85.065323 21325.259766 86.096779 39830.890625 89.039627 13404.848633 92.553543 35912.804688 108.191933 12582.55957 114.055473 17787.644531 124.086838 69944.179688 124.112183 221623.234375 124.570251 14488.994141 126.091331 171860.40625 126.127434 37321.503906 128.070938 16907.347656 128.106903 38061.8125 129.102249 124778.5 130.086243 520131.0625 132.902252 11941.723633 140.388474 11955.494141 140.495377 12033.904297 141.138596 40584.40625 142.122635 392387.78125 144.080551 28885.552734 144.138168 44510.972656 147.11322 17835.404297 153.102707 15742.662109 154.086624 20844.568359 160.13327 92093.117188 169.133194 89040.390625 170.117096 28835.769531 172.096725 122265.796875 187.144211 232778.34375 189.123291 32594.550781 205.135056 21044.363281 205.15451 476672.53125 211.14386 277482.15625 211.161346 24825.71875 229.13118 18351.933594 229.154388 512128.53125 247.11026 45986.445312 247.164886 5237434.5 257.596436 13370.273438 END IONS BEGIN IONS TITLE=CCMSLIB00016355636 PEPMASS=247.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)CO)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-8(7-14)12-6-4-3-5-10(11(16)17)13-9(2)15/h8,10,12,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1 INCHIAUX=FISCTMLKUCSFGD-HTLJXXAVSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1252 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355636 SCANS=12609 58.549149 2138.311035 60.18166 1828.474243 60.52874 2536.828369 61.783352 2231.878418 62.53302 2052.683105 72.081711 3767.594727 82.916428 2259.856445 83.061058 3030.95459 84.081413 75689.648438 86.09729 6843.037109 92.55278 10279.922852 98.009003 2563.302002 102.091667 2712.755615 107.060722 3282.366455 112.112419 2927.317871 124.08709 493355.96875 124.111717 22309.560547 126.09108 13560.615234 126.127678 2990.64209 128.106995 7001.634766 129.102234 12650.745117 130.086365 66099.03125 140.106216 3169.832764 141.110535 2947.357422 141.138153 4284.866699 142.122742 50623.9375 144.138443 3414.380859 147.112808 5396.233887 148.086838 18764.132812 154.086533 3523.806641 160.132751 4787.212402 160.956039 2414.323975 165.113617 17226.466797 169.132812 10400.881836 171.148788 6588.540527 172.096909 14358.232422 187.144012 24027.876953 189.112793 10118.793945 205.154694 48170.59375 206.140259 14718.907227 211.143051 26780.167969 229.154358 55414.195312 229.185959 2953.00415 230.117584 3992.104248 230.138672 3178.926025 247.115067 2311.599854 247.119293 5040.783691 247.144562 10939.503906 247.165939 580231.5625 247.199692 29644.75 247.22171 3596.974365 END IONS BEGIN IONS TITLE=CCMSLIB00016355637 PEPMASS=269.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNC(C)CO)C(=O)O INCHI=InChI=1S/C11H22N2O4/c1-8(7-14)12-6-4-3-5-10(11(16)17)13-9(2)15/h8,10,12,14H,3-7H2,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1 INCHIAUX=FISCTMLKUCSFGD-HTLJXXAVSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355637 SCANS=12610 65.243896 52360.828125 66.302856 52492.101562 67.286163 108488.195312 78.934158 50316.199219 88.659363 59611.949219 92.553726 182033.09375 118.750793 54751.742188 132.181198 52927.445312 141.493179 59710.1875 158.649094 51721.011719 160.415253 55109.15625 164.10466 145316.015625 173.650543 65779.101562 181.130981 2141498.0 182.114548 84573.523438 194.078949 506783.9375 209.125702 1213187.625 210.110001 149779.703125 227.136047 400800.6875 251.137695 294040.53125 269.087189 186123.9375 269.146851 25036110.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355638 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)Cc1ccccc1 INCHI=InChI=1S/C12H19NO/c1-10(13-11(2)9-14)8-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3 INCHIAUX=LIDYGMOQWIUQLE-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355638 SCANS=12611 52.070202 42165.40625 58.065971 506119.09375 62.06094 70983.234375 76.076393 2557086.75 76.079987 37848.1875 91.054741 23919790.0 91.066399 157622.890625 92.550774 201537.859375 102.091766 101105.273438 104.062363 71909.257812 119.067993 137848.4375 119.085701 21874626.0 120.080887 902823.625 132.915329 50818.902344 141.355576 48919.1875 176.143158 858009.1875 194.075134 50687.753906 194.116959 194247.34375 194.124191 98653.5625 194.153824 25393674.0 194.190338 190056.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355639 PEPMASS=194.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)Cc1ccccc1 INCHI=InChI=1S/C12H19NO/c1-10(13-11(2)9-14)8-12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3 INCHIAUX=LIDYGMOQWIUQLE-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355639 SCANS=12612 52.878109 17519.927734 58.065922 68948.46875 59.049801 15324.822266 59.57793 12410.529297 65.630676 12660.160156 66.616249 12292.333984 76.076393 418936.40625 85.062393 13437.609375 87.30793 14352.347656 91.054749 3725171.25 92.551598 62075.519531 102.091583 22192.898438 113.173347 16743.542969 116.911499 16004.195312 119.085709 3531667.75 148.112534 48513.871094 166.087723 15047.132812 170.142349 17173.027344 176.107101 39027.660156 176.143356 26628.857422 183.309525 17382.792969 194.153839 4205928.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355640 PEPMASS=299.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H22N4O4/c1-9(7-18)15-4-3-12(19)16-11(13(20)21)5-10-6-14-8-17(10)2/h6,8-9,11,15,18H,3-5,7H2,1-2H3,(H,16,19)(H,20,21)/t9?,11-/m0/s1 INCHIAUX=SEFKWAPKXYMHMM-UMJHXOGRSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1704 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355640 SCANS=12613 50.862411 35533.992188 53.577991 37086.785156 53.647121 41300.34375 65.567047 40219.328125 65.78154 38540.726562 69.475189 38033.691406 70.06572 79208.15625 74.791832 56141.109375 79.489464 52771.710938 88.070862 94997.382812 88.076286 2378136.75 90.468674 44080.429688 91.024559 44041.449219 92.549698 111260.15625 92.555069 106365.570312 95.06118 84262.570312 96.068497 323761.15625 102.091553 80667.757812 109.068703 118057.390625 109.07634 3408254.5 109.08255 43757.570312 109.084259 56651.40625 112.076187 90053.5625 116.107384 117569.757812 124.087112 588873.9375 126.102798 688177.625 132.652405 52628.125 138.278381 51410.574219 147.111984 104608.390625 148.096909 226946.53125 150.10231 343434.25 151.429337 55236.796875 152.082947 63216.875 153.065689 1049022.5 166.097549 210263.078125 168.113068 2319166.5 170.092239 3670059.5 170.113602 67008.664062 180.112823 765357.9375 189.121216 59783.605469 194.092316 849290.125 196.923828 50522.601562 206.092377 62332.839844 212.102753 10799568.0 212.900467 56816.675781 224.102707 4250051.0 237.171158 82362.617188 239.758163 50216.46875 241.129227 222464.046875 253.295853 53410.605469 255.18129 109260.804688 263.868835 50608.601562 271.387177 51813.613281 281.160583 1717164.625 299.17099 15951622.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355641 PEPMASS=321.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C13H22N4O4/c1-9(7-18)15-4-3-12(19)16-11(13(20)21)5-10-6-14-8-17(10)2/h6,8-9,11,15,18H,3-5,7H2,1-2H3,(H,16,19)(H,20,21)/t9?,11-/m0/s1 INCHIAUX=SEFKWAPKXYMHMM-UMJHXOGRSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1705 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355641 SCANS=12614 50.506081 19614.947266 55.281509 19695.941406 60.438049 22624.939453 74.792213 21870.078125 80.287666 34547.425781 92.553223 106267.742188 100.29203 23719.457031 110.058289 47201.164062 117.333488 31977.503906 142.032532 24412.417969 146.06868 66042.859375 152.068115 607759.0 169.094208 217305.75 170.06369 37571.550781 170.078598 1393801.875 170.093781 38266.511719 175.047928 177411.1875 192.074188 1036536.9375 192.092087 41478.546875 195.11084 42877.359375 202.094894 84197.476562 234.084671 546927.3125 239.754471 27530.494141 246.064621 20026.337891 246.084656 896577.375 271.20462 25722.537109 277.163452 206225.640625 303.142151 58281.328125 321.152924 10403920.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355642 PEPMASS=353.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(C)CO INCHI=InChI=1S/C17H24N2O6/c1-11(10-20)18-13(9-15(21)22)16(23)19-14(17(24)25-2)8-12-6-4-3-5-7-12/h3-7,11,13-14,18,20H,8-10H2,1-2H3,(H,19,23)(H,21,22) INCHIAUX=ZTPUSJSDAPOODL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355642 SCANS=12615 50.14016 402160.90625 58.06601 2733174.0 58.426109 434879.5 58.429039 414592.3125 62.617241 451906.09375 70.325348 428472.03125 72.607857 479471.03125 86.060638 13953492.0 88.040009 1295961.375 92.554062 2345656.0 102.091667 2431887.25 120.080902 8217627.5 128.070694 3404078.5 146.081131 67899880.0 157.968597 526247.125 163.075394 805898.125 180.10173 17330116.0 200.070328 964358.5625 232.887177 612585.0 237.240112 576586.9375 260.092957 956271.5625 266.909119 628636.3125 293.1492 14044847.0 297.018402 556609.875 335.160339 1026479.9375 353.126221 1023896.75 353.170319 20791788.0 377.502625 530199.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355643 PEPMASS=285.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O4/c1-8(6-17)14-3-2-11(18)16-10(12(19)20)4-9-5-13-7-15-9/h5,7-8,10,14,17H,2-4,6H2,1H3,(H,13,15)(H,16,18)(H,19,20) INCHIAUX=LHHFHRJPOZCXMH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355643 SCANS=12616 66.916702 45751.070312 69.269112 42520.707031 70.065788 67228.109375 71.552498 46646.078125 72.375252 43293.03125 81.414864 41423.441406 82.053741 82653.476562 88.06826 57048.710938 88.076271 3503489.25 88.080467 48618.027344 92.550438 200950.28125 93.045349 75527.382812 95.060913 261851.453125 106.24456 46663.296875 110.071564 10845130.0 111.056198 49493.585938 112.087418 66215.539062 124.937668 86778.484375 130.086639 130775.914062 131.584198 44143.75 134.071671 64959.289062 138.06601 217883.671875 142.94809 118270.78125 148.096695 7471850.5 152.081772 6490748.5 154.99025 52891.398438 156.076645 10173711.0 164.08168 1365900.25 164.09552 90697.28125 178.031769 62866.6875 180.060287 87202.15625 180.076569 3184258.75 180.093201 70785.851562 182.093521 55774.066406 192.076324 315500.71875 198.073105 156583.765625 198.087158 9177420.0 210.071365 56251.578125 210.087036 4353644.0 210.116806 70786.210938 214.056076 56383.863281 236.741791 54098.558594 244.031448 207224.4375 267.144958 205930.796875 268.065674 96552.46875 285.093079 2182636.25 285.155304 9980973.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355644 PEPMASS=307.137 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C12H20N4O4/c1-8(6-17)14-3-2-11(18)16-10(12(19)20)4-9-5-13-7-15-9/h5,7-8,10,14,17H,2-4,6H2,1H3,(H,13,15)(H,16,18)(H,19,20) INCHIAUX=LHHFHRJPOZCXMH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1717 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355644 SCANS=12617 55.44685 30285.865234 55.909458 30065.84375 56.266769 26703.613281 56.377701 22998.503906 63.789749 27882.603516 90.160133 27679.880859 92.552193 168855.421875 95.010651 42066.382812 98.058296 31974.048828 110.07151 51348.8125 132.053345 366689.71875 133.037537 47820.800781 152.067825 72578.953125 158.069397 56430.859375 160.047989 679851.875 170.049408 43841.898438 170.078613 11289169.0 178.042786 66096.921875 178.058502 1844089.25 178.070251 53417.964844 210.261765 40959.480469 220.068314 198906.609375 232.068893 1250863.625 232.091827 73185.601562 245.137024 63004.515625 261.13205 92107.601562 266.014435 146449.484375 289.124847 49493.714844 303.313904 40828.046875 307.064789 51846.710938 307.137115 8571919.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355645 PEPMASS=234.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H19N3O4/c1-6(5-13)12-7(8(14)15)3-2-4-11-9(10)16/h6-7,12-13H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=FSXXPQFWECXJQS-MLWJPKLSSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355645 SCANS=12618 50.730251 8138.168945 52.738319 6469.798828 54.278728 15314.196289 55.933239 7109.414551 58.06591 29742.951172 59.050179 9366.499023 66.636917 9696.947266 70.065887 741463.625 70.069023 9929.910156 70.071487 12936.384766 76.07222 15036.614258 76.076401 231970.78125 86.060516 99142.882812 92.551224 16478.796875 98.060303 29934.355469 110.097 14412.753906 113.071213 998870.6875 113.077019 20947.464844 114.055168 48817.765625 115.086632 68660.21875 116.070831 92405.171875 119.277519 9029.072266 127.296944 8022.13623 128.107056 244170.515625 141.065674 11034.977539 145.133606 42002.796875 153.101974 59620.703125 155.11792 72830.132812 156.101746 24371.617188 159.076462 157490.28125 171.08197 29796.009766 171.089005 13523.124023 171.11264 4134574.5 171.142838 26994.179688 173.128357 882116.3125 174.112381 373863.71875 174.127869 11752.442383 182.004242 9859.157227 188.139816 44875.878906 191.138855 320934.96875 199.088852 19712.306641 199.107651 463775.53125 200.091721 25059.365234 208.336426 8195.100586 216.134766 15332.354492 217.074265 49039.507812 217.118134 8540033.0 217.162064 56681.472656 217.200317 12646.663086 234.144516 1933449.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355646 PEPMASS=256.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C9H19N3O4/c1-6(5-13)12-7(8(14)15)3-2-4-11-9(10)16/h6-7,12-13H,2-5H2,1H3,(H,14,15)(H3,10,11,16)/t6?,7-/m0/s1 INCHIAUX=FSXXPQFWECXJQS-MLWJPKLSSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355646 SCANS=12619 50.289371 75985.078125 78.896919 77945.085938 87.899963 83644.976562 92.047836 96318.09375 92.549011 189379.484375 92.554909 214521.6875 132.709167 87333.179688 138.052444 4075232.5 138.063416 124491.960938 140.481323 97031.789062 145.188354 93537.554688 153.050339 156703.703125 153.06337 6160374.5 153.076157 142867.0 164.031921 120813.234375 167.114578 129475.304688 169.13092 231022.765625 181.05809 1170205.25 195.110229 2041128.125 196.094467 319362.75 208.106628 123566.398438 210.121124 338576.5 213.120728 2687291.75 221.089615 274517.0 238.116241 1772690.125 239.099976 10767514.0 256.126434 28590032.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355647 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N2O4/c1-6(5-12)11-4-7(13)2-3-8(10)9(14)15/h6-8,11-13H,2-5,10H2,1H3,(H,14,15)/t6?,7?,8-/m0/s1 INCHIAUX=VFGOCNIOKWFIBR-RRQHEKLDSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355647 SCANS=12620 50.61549 1470.724121 53.411659 1333.400513 56.050251 3121.787842 71.325699 1512.543579 76.076523 9576.522461 82.065689 13683.918945 84.081322 5951.893555 85.019073 2218.399414 86.097214 1925.725464 90.971916 2690.063477 90.977219 39622.660156 92.550423 7188.682129 100.076073 58506.578125 102.091614 7774.384766 107.632233 1778.80542 118.065483 3207.889893 118.983177 1832.102295 128.061096 2116.91626 128.070663 47951.136719 128.106415 2281.761963 132.065094 5721.416016 132.080872 3472.18457 133.037109 3849.853271 134.060043 3768.204102 140.106522 7013.693848 144.138123 4152.69043 145.140808 5186.629395 146.080688 11546.925781 146.144257 3814.149658 157.133499 4197.411133 158.117615 10921.72168 160.075134 6655.46582 162.054565 22747.439453 175.085983 2745.755127 175.115417 2591.77124 175.143875 6697.071289 178.064301 3575.078613 185.127914 2146.512695 186.055008 2248.939209 186.112137 43971.558594 203.139297 19331.082031 204.046997 3431.692139 204.065277 50497.652344 204.122513 6575.469727 212.314407 1923.120605 221.129623 6180.786621 221.149185 109893.890625 221.184738 5279.59375 221.210632 3386.153809 END IONS BEGIN IONS TITLE=CCMSLIB00016355648 PEPMASS=221.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C9H20N2O4/c1-6(5-12)11-8(9(14)15)3-2-7(13)4-10/h6-8,11-13H,2-5,10H2,1H3,(H,14,15)/t6?,7?,8-/m0/s1 INCHIAUX=WLGPMHQMDLOUNM-RRQHEKLDSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1768 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355648 SCANS=12621 50.61549 1470.724121 53.411659 1333.400513 56.050251 3121.787842 71.325699 1512.543579 76.076523 9576.522461 82.065689 13683.918945 84.081322 5951.893555 85.019073 2218.399414 86.097214 1925.725464 90.971916 2690.063477 90.977219 39622.660156 92.550423 7188.682129 100.076073 58506.578125 102.091614 7774.384766 107.632233 1778.80542 118.065483 3207.889893 118.983177 1832.102295 128.061096 2116.91626 128.070663 47951.136719 128.106415 2281.761963 132.065094 5721.416016 132.080872 3472.18457 133.037109 3849.853271 134.060043 3768.204102 140.106522 7013.693848 144.138123 4152.69043 145.140808 5186.629395 146.080688 11546.925781 146.144257 3814.149658 157.133499 4197.411133 158.117615 10921.72168 160.075134 6655.46582 162.054565 22747.439453 175.085983 2745.755127 175.115417 2591.77124 175.143875 6697.071289 178.064301 3575.078613 185.127914 2146.512695 186.055008 2248.939209 186.112137 43971.558594 203.139297 19331.082031 204.046997 3431.692139 204.065277 50497.652344 204.122513 6575.469727 212.314407 1923.120605 221.129623 6180.786621 221.149185 109893.890625 221.184738 5279.59375 221.210632 3386.153809 END IONS BEGIN IONS TITLE=CCMSLIB00016355649 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)CO INCHI=InChI=1S/C10H22N2O2/c1-9(8-13)11-6-4-3-5-7-12-10(2)14/h9,11,13H,3-8H2,1-2H3,(H,12,14) INCHIAUX=FPLSBYZZCJFHES-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1306 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355649 SCANS=12622 52.046959 222800.03125 58.06599 385619.25 59.05003 293269.8125 60.04525 612093.5625 69.070534 578291.0625 72.045097 2848458.75 76.076477 598428.8125 84.081367 1007314.8125 86.097023 10265762.0 89.271378 254541.109375 92.552856 773757.0 98.096573 242237.546875 126.091347 618302.5625 126.127831 11235485.0 128.09935 261956.90625 128.10704 21915212.0 143.118225 303071.40625 143.154266 384401.5625 144.138245 6514061.0 145.133469 3666100.25 161.16568 313932.40625 185.164749 33998456.0 203.137177 689739.875 203.143906 988480.0625 203.175293 124080160.0 203.214417 817601.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355650 PEPMASS=203.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNC(C)CO INCHI=InChI=1S/C10H22N2O2/c1-9(8-13)11-6-4-3-5-7-12-10(2)14/h9,11,13H,3-8H2,1-2H3,(H,12,14) INCHIAUX=FPLSBYZZCJFHES-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1138 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355650 SCANS=12623 59.024422 182180.4375 60.045158 575542.25 67.224937 225423.640625 69.070396 528703.3125 71.586746 206070.5 72.045082 2376592.0 76.076286 387936.3125 84.081123 622010.0625 84.967934 182578.46875 86.097023 8951177.0 87.853859 210495.34375 92.553162 519954.53125 103.661774 202385.6875 108.81916 225100.234375 115.005371 221479.390625 126.127853 8416546.0 128.10701 19063536.0 128.114868 386243.3125 130.193802 216595.625 143.154465 316682.125 144.13826 5785755.5 145.133423 2768877.75 157.33078 211250.4375 161.165527 251289.203125 185.164688 24800158.0 195.11293 208628.0625 203.175278 88870328.0 203.21431 530180.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355651 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(3-10)9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=KJJRGNARVINIMM-MSZQBOFLSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355651 SCANS=12624 58.06601 27533.871094 59.049839 9073.586914 59.19381 3780.384033 60.045021 9719.55957 62.312531 4009.448486 62.88591 3342.074463 63.54726 4119.046387 70.029221 4670.150391 70.065849 122289.789062 72.052567 4591.179199 72.081223 6646.745117 75.026993 23417.552734 76.076233 7447.824219 82.065712 9149.322266 88.03981 170606.234375 92.551567 11944.513672 100.076088 237970.46875 101.059799 8293.981445 102.055542 7277.223145 105.070107 48021.824219 106.050171 28336.384766 118.078903 5949.687012 118.086571 89751.851562 120.081108 48300.277344 128.070572 64342.046875 130.049698 7648.163574 130.083099 4995.038574 131.033875 118370.4375 131.069427 6183.767578 146.057755 7628.571289 146.081055 1386147.125 148.09317 5718.720703 160.082932 7909.949219 160.086548 5743.662598 160.096664 286970.46875 160.110245 14383.776367 164.091629 150878.265625 178.122314 9448.076172 188.093353 6041.412109 188.106873 5120.896973 188.123962 163350.984375 205.733368 5431.27002 206.086044 7988.580566 206.102264 407182.5 206.117432 16246.798828 206.13327 78537.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016355652 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(3-10)9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=KJJRGNARVINIMM-MSZQBOFLSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:905 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355652 SCANS=12625 51.645599 6687.358398 56.251549 6968.30127 57.248508 9117.936523 58.06601 21231.246094 59.049961 11541.314453 60.045219 21760.013672 64.714867 6643.637695 65.410347 7397.181152 66.592453 6563.830078 70.029602 8325.216797 70.065849 183165.4375 72.081528 14014.197266 79.423973 7643.903809 82.065697 11586.269531 88.039848 295378.4375 92.55381 54996.523438 94.944267 8018.542969 97.610077 7472.908691 100.076103 378143.96875 101.060181 13595.165039 102.05513 9480.229492 106.050217 55220.421875 118.078644 8899.753906 118.086411 142864.171875 128.070694 105106.640625 131.03389 205570.65625 139.530212 9495.070312 140.745132 8584.030273 146.081055 2338087.5 148.060684 12131.424805 160.082855 10515.984375 160.096664 461182.09375 160.11055 15026.810547 164.091461 269747.03125 165.536636 8593.887695 181.991516 9455.813477 188.090561 11666.374023 206.102188 646931.5 206.11795 22745.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016355653 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(3-10)9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=KJJRGNARVINIMM-MSZQBOFLSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355653 SCANS=12626 52.531551 3708.662109 58.065891 19526.277344 59.049919 9165.551758 60.045269 5595.456055 70.029297 6093.308594 70.062302 6479.912109 70.065887 107436.203125 72.08152 5974.694824 76.076523 6767.17041 82.065819 6578.46875 86.060623 7326.099609 88.039879 199068.03125 88.045357 10608.93457 92.550232 7504.770508 100.076134 190060.453125 101.059921 8316.501953 102.055382 16917.851562 106.050163 30476.419922 118.086411 68568.023438 127.130234 5563.220215 128.070618 65117.222656 128.10762 5053.715332 130.050049 8024.883789 131.03392 104136.921875 145.680954 4250.655762 146.0811 1304193.25 148.060257 7395.287109 152.447968 4573.915039 160.096725 233163.09375 160.110474 9076.314453 162.014175 5494.442871 164.091644 142350.359375 167.115616 17851.636719 169.880524 4813.784668 188.091965 10212.727539 188.173431 6721.677734 206.102219 374951.46875 206.117752 5748.710449 206.143372 15777.376953 206.183151 58078.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016355654 PEPMASS=206.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(3-10)9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=KJJRGNARVINIMM-MSZQBOFLSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1410 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355654 SCANS=12627 54.248772 20849.689453 58.066021 123114.367188 59.04998 66562.953125 60.0453 36565.261719 66.747742 22304.339844 70.029442 59727.507812 70.062187 50210.285156 70.065918 706475.375 72.081306 46975.066406 76.076637 53510.046875 82.065758 46249.246094 88.039886 1223083.125 92.550491 115362.4375 100.076141 1372165.0 101.06015 99463.429688 106.050217 179020.890625 118.086479 491966.875 128.070709 412903.1875 130.050232 40095.976562 131.033966 696809.125 146.081116 8400586.0 148.059784 34995.449219 160.09668 1431216.375 160.110382 38575.699219 164.091644 968859.25 182.72226 27620.134766 188.091385 58867.113281 206.102188 2292778.25 206.139816 70036.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355655 PEPMASS=228.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C8H15NO5/c1-5(3-10)9-7(8(12)13)4-14-6(2)11/h5,7,9-10H,3-4H2,1-2H3,(H,12,13)/t5?,7-/m0/s1 INCHIAUX=KJJRGNARVINIMM-MSZQBOFLSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355655 SCANS=12628 53.885021 24883.539062 67.283417 36161.4375 83.010834 77539.695312 84.388451 32481.466797 90.977097 36964.449219 92.55088 99288.9375 102.091698 375751.28125 124.073288 185516.15625 126.091591 47620.394531 136.072708 34592.019531 137.058289 36878.90625 140.067764 210583.234375 146.08107 46358.566406 148.073425 49435.308594 168.062988 1627769.25 168.07724 58012.019531 180.063141 372390.5625 180.146423 32790.195312 184.094345 37468.234375 192.062073 47920.34375 210.073471 2445373.0 228.083908 3233860.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355656 PEPMASS=208.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C13H21NO/c1-11(10-15)14-13(2,3)9-12-7-5-4-6-8-12/h4-8,11,14-15H,9-10H2,1-3H3 INCHIAUX=WVMBQXCTWGWZPU-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355656 SCANS=12629 52.041691 4647.780762 55.384861 4244.486816 58.06596 6280.508789 59.281872 3323.145996 69.070557 18608.417969 75.305939 3673.43335 79.055077 5147.333984 86.096817 5589.28418 90.037453 6447.054199 92.552094 5524.639648 104.107353 13474.65332 104.735817 3954.216553 105.070213 995048.125 111.46106 3902.163574 116.107048 5719.258301 119.085457 5648.923828 120.080856 12615.896484 122.09655 225619.515625 131.085205 9016.107422 148.079636 46856.207031 148.111908 723719.75 154.02829 4095.177246 163.069687 4284.859375 190.15889 210767.90625 190.172928 3001.783447 208.100204 15772.226562 208.128571 22058.212891 208.136215 14322.998047 208.169418 2805809.75 208.200531 16665.136719 208.210449 20932.080078 228.261047 4514.001953 END IONS BEGIN IONS TITLE=CCMSLIB00016355657 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO2/c1-9(8-13)12-7-11(14)10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=INICMJJOXHIKKL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355657 SCANS=12630 52.204151 1069625.375 58.065861 1583687.375 59.0499 4046197.0 62.572701 1009960.0 77.03968 1593328.125 79.188454 1249911.625 79.193657 1243449.0 80.104424 1152492.125 80.342087 1316185.875 89.59259 1250084.625 91.054657 3445772.25 92.549301 5371707.0 92.555618 2876952.5 93.070633 2937351.75 103.054527 11782201.0 105.070183 14024799.0 108.720207 1286750.0 118.065308 5096142.0 119.073036 15976408.0 120.080933 450821152.0 120.09861 3018538.5 128.061737 4089316.0 143.085464 5643310.0 145.089325 1598405.0 160.111938 59315908.0 162.853058 1279021.625 178.08992 6288837.0 178.097504 3489968.75 178.122467 887120320.0 178.15448 5902471.5 178.163864 2020500.625 196.133194 63099096.0 196.147186 1144862.5 203.713699 1686149.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355658 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO2/c1-9(8-13)12-7-11(14)10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=INICMJJOXHIKKL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355658 SCANS=12631 59.0499 374077.625 86.060829 176552.109375 91.055008 336321.9375 92.550171 356169.6875 92.555542 141355.609375 93.070374 240972.90625 103.054573 707714.0625 105.07003 1072597.125 118.065208 695798.75 119.073196 1293465.375 120.080948 34868284.0 121.065033 628979.0625 128.062103 298336.6875 143.085403 526387.5625 160.101776 150891.625 160.111984 4321129.0 178.089813 612954.6875 178.097305 318929.46875 178.122498 87196008.0 178.154831 669173.0625 184.45871 141768.875 194.661682 136632.375 196.133087 7078677.0 196.147018 150584.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355659 PEPMASS=218.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 6) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCC(O)c1ccccc1 INCHI=InChI=1S/C11H17NO2/c1-9(8-13)12-7-11(14)10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3 INCHIAUX=INICMJJOXHIKKL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355659 SCANS=12632 69.070549 4445.301758 71.457062 2499.328369 84.081398 2299.849365 86.096931 50652.140625 87.044807 3134.960938 89.750748 2742.822021 92.549873 11099.726562 92.555847 6152.96582 94.772682 3067.147217 97.80072 2529.96582 111.12278 2608.552002 112.11216 6402.172852 114.128036 18380.125 130.123428 2677.253174 131.037506 3848.317627 132.101898 35905.140625 140.107193 3524.695068 143.037338 9616.630859 147.422546 2606.939209 154.159088 7408.725586 158.117432 42724.007812 159.112701 12116.329102 172.169388 64672.933594 200.164581 9901.175781 200.184296 10271.354492 218.11525 323776.71875 218.137436 17238.384766 218.17482 185395.546875 218.19429 29111.255859 228.457703 2803.14917 END IONS BEGIN IONS TITLE=CCMSLIB00016355660 PEPMASS=200.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCOP(=O)(O)O INCHI=InChI=1S/C5H14NO5P/c1-5(4-7)6-2-3-11-12(8,9)10/h5-7H,2-4H2,1H3,(H2,8,9,10) INCHIAUX=MTHNZBKTTXOZFB-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1729 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355660 SCANS=12633 51.21645 4207.517578 57.706718 4803.149414 59.050041 5373.080078 70.812119 4696.479492 84.081306 63121.371094 90.977211 156670.96875 90.982918 6616.797363 92.551826 17793.601562 92.90519 5726.744629 102.077667 21535.175781 102.080429 12697.68457 102.091728 3118897.0 108.762192 5721.708496 172.113693 15276.402344 196.889908 5324.533203 200.0392 14145.543945 200.068115 461662.4375 200.087296 9780.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016355661 PEPMASS=200.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCOP(=O)(O)O INCHI=InChI=1S/C5H14NO5P/c1-5(4-7)6-2-3-11-12(8,9)10/h5-7H,2-4H2,1H3,(H2,8,9,10) INCHIAUX=MTHNZBKTTXOZFB-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355661 SCANS=12634 56.454899 1559.456909 59.049931 2364.168213 68.536217 1618.562866 84.08139 18938.107422 90.97718 32782.125 92.552017 3477.45874 102.077713 5123.603516 102.091743 837642.9375 115.176361 1825.068726 132.654144 1736.955933 154.140305 1811.994263 158.340988 1685.689209 172.113632 22379.785156 172.149139 8859.49707 182.079803 2443.651367 200.049362 4383.325195 200.068115 123416.5625 200.087311 2742.057129 200.107986 6697.50293 200.141266 2462.761475 200.178101 2635.987549 END IONS BEGIN IONS TITLE=CCMSLIB00016355662 PEPMASS=222.05 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCOP(=O)(O)O INCHI=InChI=1S/C5H14NO5P/c1-5(4-7)6-2-3-11-12(8,9)10/h5-7H,2-4H2,1H3,(H2,8,9,10) INCHIAUX=MTHNZBKTTXOZFB-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:1722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355662 SCANS=12635 66.251099 12141.768555 70.219231 13330.932617 71.982933 31781.990234 84.08136 19613.589844 90.977051 46536.195312 92.550621 39104.117188 100.076187 24191.712891 101.079483 20499.220703 102.091743 1739904.5 111.92981 15402.542969 120.966293 1969872.5 124.073402 3449141.75 129.07428 28270.992188 138.976746 34328.882812 142.084106 46776.738281 187.115326 28899.527344 193.974747 15744.807617 222.028046 24060.794922 222.049988 810793.1875 222.152863 90223.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016355663 PEPMASS=244.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO7P/c1-4(2-8)7-5(6(9)10)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1 INCHIAUX=MORBHWWXBBTLIG-AKGZTFGVSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:2964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355663 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355663 SCANS=12636 52.50565 9764.913086 54.670971 11126.925781 58.906181 10796.192383 58.90926 9750.052734 59.05006 20524.525391 59.613129 10979.90625 66.501022 11798.844727 67.480362 11097.277344 70.029488 27255.115234 70.06588 434607.1875 70.069717 25042.257812 75.176308 12239.066406 85.441467 11535.982422 88.039818 454703.59375 92.550926 39673.773438 100.076073 672218.0625 113.54995 14385.96875 113.957191 12352.039062 128.07077 180171.75 146.057175 48918.308594 146.08107 7604744.0 198.051804 21575.050781 244.057846 520612.78125 244.083023 22219.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016355664 PEPMASS=266.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C6H14NO7P/c1-4(2-8)7-5(6(9)10)3-14-15(11,12)13/h4-5,7-8H,2-3H2,1H3,(H,9,10)(H2,11,12,13)/t4?,5-/m0/s1 INCHIAUX=MORBHWWXBBTLIG-AKGZTFGVSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:2907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355664 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355664 SCANS=12637 56.52417 2829.578369 62.205219 2981.246826 63.430889 3001.718994 67.851189 2899.27002 73.855309 2663.174561 74.645363 2894.060791 75.649178 2801.043213 80.220016 2929.95166 84.596336 3703.747803 87.918098 2898.893799 88.03965 4940.033691 92.553413 19445.289062 100.076317 4986.200684 102.091766 15146.052734 107.552467 3163.423584 120.957336 7692.800293 120.966301 287684.40625 120.975288 7698.409668 122.058327 3937.470947 124.065193 4838.003906 124.073479 61334.9375 138.976456 7150.200684 140.068146 86047.304688 146.081146 82889.4375 162.091995 4676.853516 168.034119 5081.727539 168.063019 883568.6875 168.080627 11641.964844 168.085495 12380.258789 174.072098 9517.078125 186.073578 8784.454102 192.082825 5239.592773 204.082703 4685.584473 213.776825 3315.949951 248.1082 8830.65625 266.039703 113728.070312 266.09256 3966.287354 266.116882 24377.833984 END IONS BEGIN IONS TITLE=CCMSLIB00016355665 PEPMASS=258.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H16NO7P/c1-4(3-9)8-6(7(10)11)5(2)15-16(12,13)14/h4-6,8-9H,3H2,1-2H3,(H,10,11)(H2,12,13,14)/t4?,5-,6+/m1/s1 INCHIAUX=BPGLMCJOQXZHFI-UVCATTPVSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:2829 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355665 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355665 SCANS=12638 51.093239 177962.0625 56.050381 1254344.75 58.065849 1019385.375 59.049881 677029.0625 60.176922 219398.21875 66.613167 219245.34375 84.081329 2964456.75 86.060333 308663.0 92.554367 1000781.75 96.081253 768565.9375 102.055283 3620514.0 102.934158 237017.953125 114.091629 23722036.0 114.097878 308774.5 114.100273 229595.359375 116.107117 512944.625 142.086212 16735937.0 160.068939 1097775.5 160.075485 452622.3125 160.096695 132548064.0 160.124023 907179.5 160.13208 392984.46875 179.938507 248121.15625 258.073425 5403123.0 258.098785 486840.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016355666 PEPMASS=280.056 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C7H16NO7P/c1-4(3-9)8-6(7(10)11)5(2)15-16(12,13)14/h4-6,8-9H,3H2,1-2H3,(H,10,11)(H2,12,13,14)/t4?,5-,6+/m1/s1 INCHIAUX=BPGLMCJOQXZHFI-UVCATTPVSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:2799 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355666 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355666 SCANS=12639 62.642021 1693.877808 88.178062 1790.338867 92.549568 2535.128174 114.091423 6635.84375 120.966217 8917.976562 128.958054 2144.755859 133.101715 2345.455811 138.088531 4220.379395 142.003677 2057.067627 154.083603 5236.288574 160.097061 10629.505859 164.068268 3252.983154 164.725403 1952.568848 182.07869 146245.515625 205.068558 5130.215332 219.345139 2473.472412 256.124939 2173.84668 261.802246 2552.455078 280.055756 22262.208984 280.136932 2973.898438 280.170563 4821.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016355667 PEPMASS=320.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C12H18NO7P/c1-8(7-14)13-11(12(15)16)6-9-2-4-10(5-3-9)20-21(17,18)19/h2-5,8,11,13-14H,6-7H2,1H3,(H,15,16)(H2,17,18,19)/t8?,11-/m0/s1 INCHIAUX=JKJNLWUHLYSWNS-LYNSQETBSA-N PUBMED=hydroxyacetone_Amine_Batch3_P7_C10.mzML:scan:2895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355667 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355667 SCANS=12640 54.910389 1797.727661 56.305519 1905.14624 56.958351 1757.337891 57.767101 1820.506104 58.065922 6893.330566 62.5555 2044.561157 64.491913 2020.662476 74.674713 2137.038086 76.076157 2619.510986 85.49482 2410.568604 91.054863 2572.124512 92.550789 5039.527344 118.065392 14070.041992 133.843063 2055.317871 136.075333 5400.812988 141.06958 3227.226807 146.729065 2463.441162 152.419373 2457.706543 159.080811 2609.86792 175.014969 3292.438232 176.106934 24974.769531 187.015564 9576.077148 194.117554 6879.021484 199.000336 1899.826782 199.015228 74414.773438 201.031052 21845.279297 203.01004 9449.404297 215.033615 3734.649658 216.041931 228746.703125 217.025925 22165.363281 222.112595 2982.193359 227.010254 8803.055664 234.053314 6120.917969 235.037125 3172.99585 239.04689 10783.054688 245.020676 14769.03418 256.072968 300816.46875 262.047119 9724.639648 274.083588 326776.90625 302.078522 332527.375 320.088928 165059.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016355668 PEPMASS=278.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCP(=O)(O)O INCHI=InChI=1S/C13H28NO3P/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-18(15,16)17/h9-10,14H,2-8,11-13H2,1H3,(H2,15,16,17)/b10-9+ INCHIAUX=LEMSAXKJUMNRTJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355668 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355668 SCANS=12641 52.219601 2527.46875 55.055111 62003.332031 57.07066 6149.251953 62.161831 2624.696289 62.350071 2578.130371 69.070633 80514.835938 71.086166 13107.619141 80.974426 10911.213867 83.060883 8492.375977 83.08609 135050.0625 85.101898 3207.493652 87.909943 3067.95459 92.550972 6128.623535 95.060753 10624.517578 95.08593 5113.916992 97.005363 22126.533203 97.101593 153369.703125 97.106827 1843.075806 98.000908 3319.046387 98.984467 10484.445312 105.070267 33456.222656 106.073593 46810.972656 106.080162 4577.384277 106.749382 3168.185059 107.07695 12896.223633 107.084061 2698.695557 108.021133 17620.896484 109.005188 408408.34375 111.117363 23676.021484 112.087242 6102.785645 121.065117 16121.949219 124.015938 7381.25293 124.086777 19472.986328 125.995392 4894.043945 126.012321 25517.976562 126.016083 21237.521484 126.031509 3501798.0 126.051086 22230.152344 126.056396 11018.904297 126.073143 4483.916016 126.102448 4463.103027 127.01561 4724.602051 131.049469 3546.003906 138.031357 29899.546875 138.102249 20486.443359 138.137009 4768.97168 140.037445 69439.460938 152.03746 30747.083984 152.349686 3116.508545 160.07576 7381.421387 161.078629 2918.789551 163.075546 3273.39624 166.857239 3033.99585 182.190857 12236.37207 184.205872 9507.942383 194.172165 2952.030518 196.206528 12853.508789 208.189682 9444.608398 232.208557 3448.042969 252.244431 4922.34082 260.230621 17480.28125 278.125946 5139.500488 278.187592 858074.5 278.256714 67314.085938 278.27597 196447.859375 298.470123 2867.291016 END IONS BEGIN IONS TITLE=CCMSLIB00016355669 PEPMASS=304.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H29NO2/c1-2-3-4-5-6-7-8-9-13-16-20-18(19(21)22)17-14-11-10-12-15-17/h9-15,18,20H,2-8,16H2,1H3,(H,21,22)/b13-9+ INCHIAUX=CBJZBQFTUNZLRG-UKTHLTGXSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:769 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355669 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355669 SCANS=12642 55.054581 137679.375 55.057449 14257.883789 55.84621 6126.955078 56.049938 36015.308594 57.070702 38978.554688 57.07267 11315.136719 58.065521 21477.408203 60.044472 8268.757812 62.23156 6254.111328 69.070641 218230.109375 70.065392 20743.169922 71.086357 62027.066406 74.060738 153697.109375 76.059967 9848.976562 79.054497 7353.480957 81.070068 11307.242188 83.086082 456809.0 85.101349 23982.634766 86.060608 613378.75 86.068169 12589.044922 88.039848 399889.34375 88.076187 91349.171875 92.550041 7855.595215 95.085403 24267.501953 97.101624 572084.3125 97.232407 6947.813477 98.060173 17991.9375 102.055267 288114.65625 104.070923 311113.6875 105.069969 20254.640625 106.065399 102701.773438 107.049423 41060.03125 109.101097 10414.200195 111.110138 11539.595703 111.117073 142354.671875 114.054817 47178.410156 116.070488 36725.972656 117.069733 7415.795898 118.064743 10853.086914 120.065628 478654.84375 122.060402 14769.364258 132.04454 38077.230469 132.065475 3831405.25 132.085861 30558.384766 135.043945 571988.375 135.05452 16567.470703 136.769043 8623.334961 137.059326 11957.25 144.080475 18543.927734 149.059738 44038.332031 150.055038 111151.0625 151.062759 30203.509766 152.060165 7163.864258 152.070419 404037.90625 161.059479 77101.21875 161.091965 13971.646484 164.037704 8375.412109 164.070663 55436.710938 168.174042 11336.90625 171.175232 11313.147461 174.091553 10207.984375 175.075668 55336.664062 182.190125 42845.039062 189.09108 11176.595703 208.206757 34164.355469 210.221802 15639.060547 226.194977 9028.300781 226.21611 314347.65625 228.195343 140713.46875 236.20282 12296.624023 244.228577 14318.371094 254.211105 241663.671875 254.235718 15236.077148 258.221832 19909.398438 258.24469 51313.398438 268.235901 18255.603516 272.177185 36366.800781 272.191742 32631.550781 272.221588 1919306.25 276.2323 96913.601562 276.258118 11036.824219 286.239868 30584.214844 287.200073 63448.742188 304.160431 33242.609375 304.178467 71875.882812 304.225983 588072.0625 304.25296 3477137.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355670 PEPMASS=343.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C22H34N2O/c1-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25-2)17-21(19)22/h10-13,17-18,23-24H,3-9,14-16H2,1-2H3/b11-10+ INCHIAUX=BBOUQPJIHQGKAT-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355670 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355670 SCANS=12643 51.047909 2750.133789 55.055019 6342.933594 56.632179 2200.479492 57.07066 4176.23584 57.759071 2281.459961 60.056301 2585.070801 61.596859 3155.598633 69.070671 26104.298828 70.065659 4744.361816 71.086273 6597.983398 71.448097 2344.479492 79.835609 2770.19873 83.082008 3797.066162 83.086113 45097.722656 84.076286 3219.387207 84.081306 67734.03125 86.060463 9298.566406 86.096817 15177.240234 92.548111 9197.321289 92.554657 13282.540039 97.101547 69486.882812 99.091759 8712.696289 105.070152 4443.046387 108.562187 2696.318604 108.962646 3114.255615 111.091377 4168.383301 111.117126 13634.245117 112.075844 9462.580078 124.086807 8439.027344 125.090263 4281.236328 126.102623 19244.064453 127.086411 18267.691406 128.118103 41261.4375 130.065063 5558.338379 130.086349 6730.739258 131.072556 4968.505859 136.460037 2887.972656 142.03302 5485.282227 143.072662 10316.147461 144.080841 47372.179688 144.112991 209764.8125 144.121735 3814.054932 148.075439 33084.90625 152.037537 6037.673828 154.032471 31155.939453 154.085953 11942.06543 154.096634 5573.497559 157.158569 5043.104492 158.096786 4338.564941 159.067642 54277.390625 160.076019 16112.144531 161.08284 6852.339355 162.054352 4490.113281 162.09108 304123.40625 162.105164 5843.227539 170.095901 22946.457031 172.096054 59832.304688 172.108246 9109.924805 172.206512 3237.239502 174.051575 3404.837891 174.091141 2256611.75 174.12236 14624.472656 174.15831 3336.163574 182.190125 425124.0625 184.074677 5498.967285 186.091461 19942.572266 187.122696 10152.552734 188.106628 7310.766113 189.102234 12938.180664 196.205307 10296.140625 198.090546 3960.460205 199.098206 5848.410156 200.106628 19223.013672 212.107346 4715.037598 213.11441 7424.254395 214.122391 13977.28125 225.700775 2968.835205 228.138184 3747.277832 231.734314 9301.453125 238.252823 47373.488281 240.23291 15267.327148 240.268005 99749.679688 240.292694 2792.055908 241.024094 3241.719482 256.263885 2866.846436 265.262726 5277.913086 280.273834 10011.463867 282.221069 12619.563477 282.290497 9471.742188 283.273956 32298.876953 284.257874 62342.5 294.192383 10888.630859 299.316132 19980.822266 301.283844 4316.010254 302.175446 8609.022461 308.008026 3132.640625 311.247498 19273.494141 312.200897 6206.808105 314.246857 11392.777344 326.216461 15705.904297 326.248077 161913.359375 326.280914 19102.818359 342.838867 20094.6875 343.220703 12986.96582 343.272552 234449.359375 343.306213 554957.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016355671 PEPMASS=343.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C22H34N2O/c1-3-4-5-6-7-8-9-10-11-15-23-16-14-19-18-24-22-13-12-20(25-2)17-21(19)22/h10-13,17-18,23-24H,3-9,14-16H2,1-2H3/b11-10+ INCHIAUX=BBOUQPJIHQGKAT-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:578 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355671 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355671 SCANS=12644 50.48885 4105.069824 54.55381 4489.303223 55.055092 31149.832031 55.21439 4364.09375 57.07058 14993.836914 57.960709 4966.601562 69.070633 57234.242188 70.065659 19103.814453 71.086304 25721.533203 73.065376 25608.984375 81.070549 9032.041992 83.086082 152976.203125 85.430107 4798.101074 91.054558 6770.621094 92.54953 14106.585938 92.554832 10615.638672 95.085602 11107.480469 97.101593 273080.3125 103.054749 5369.775879 105.069847 6034.742188 109.101227 10141.987305 111.117073 61193.316406 122.175903 5881.124023 130.065567 20604.396484 131.072815 18131.832031 133.052521 6563.316406 142.065002 13026.138672 143.072556 67206.3125 144.080612 63328.207031 144.112808 8308.985352 147.067627 19348.15625 147.079834 9619.324219 148.075409 136874.8125 148.087296 5865.890625 155.072998 6059.577148 157.158768 6135.086426 158.096039 10397.365234 159.067734 206735.96875 159.081024 11278.749023 160.07547 52008.789062 161.082764 29542.019531 162.054764 7867.686523 162.091125 1343757.25 169.087692 8513.458984 170.096527 22337.234375 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283.285278 8660395.0 283.339081 55660.433594 283.347107 57301.058594 287.411774 23112.095703 END IONS BEGIN IONS TITLE=CCMSLIB00016355674 PEPMASS=283.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCCNC(=N)N INCHI=InChI=1S/C16H34N4/c1-2-3-4-5-6-7-8-9-10-13-19-14-11-12-15-20-16(17)18/h9-10,19H,2-8,11-15H2,1H3,(H4,17,18,20)/b10-9+ INCHIAUX=ADFYVFRWRPCCQO-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1266 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355674 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355674 SCANS=12647 55.029911 23637.833984 55.05508 156665.1875 55.05735 20939.066406 55.334579 19117.451172 56.058559 35815.019531 57.300671 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329.254608 6923553.5 329.29071 1283904.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355677 PEPMASS=306.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(22)16-17/h9-12,16,20-22H,2-8,13-15H2,1H3/b10-9+ INCHIAUX=MLIPANZGJJGCIJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355677 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355677 SCANS=12650 55.055119 118858.53125 57.07074 34396.253906 59.36594 12259.145508 62.515919 16134.077148 65.245247 13330.994141 69.070671 210984.59375 71.086212 27664.742188 76.568466 37152.199219 77.039177 22392.160156 79.055077 61983.933594 83.086143 382304.46875 85.101547 15185.199219 91.055367 20461.548828 92.551086 26027.291016 97.101624 391825.84375 103.054657 25686.951172 105.055618 25464.003906 105.07019 4572022.0 105.962112 12843.40918 107.049553 105562.78125 108.364807 13183.150391 111.117287 85086.234375 117.070061 257965.8125 120.08094 52793.378906 121.064873 25415.767578 122.096474 188137.078125 123.890617 14356.663086 134.050827 19428.255859 134.069122 34556.304688 134.075226 92341.140625 134.079407 64776.628906 134.096359 13019028.0 134.113235 83810.984375 134.117401 97038.015625 135.04393 497203.625 137.059723 182708.8125 142.59198 14655.089844 143.328613 13606.708008 151.075363 32151.234375 152.07135 31188.880859 154.08519 16721.644531 163.864182 16064.707031 170.189774 36620.894531 172.205856 158098.625 182.190506 56117.132812 190.079971 23249.541016 204.09584 17963.009766 260.237061 480968.0 274.252441 4793322.0 274.314209 35782.453125 287.467804 16552.0 288.188293 21235.101562 289.214691 22017.267578 306.204315 110044.453125 306.216003 44167.972656 306.244171 1007801.4375 306.278351 16950602.0 306.335419 94596.617188 306.352386 108619.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016355678 PEPMASS=306.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C19H31NO2/c1-2-3-4-5-6-7-8-9-10-14-20-15-13-17-11-12-18(21)19(22)16-17/h9-12,16,20-22H,2-8,13-15H2,1H3/b10-9+ INCHIAUX=MLIPANZGJJGCIJ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355678 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355678 SCANS=12651 55.055149 1185547.875 56.91943 114512.007812 57.07061 408503.90625 58.434471 110254.117188 69.070633 1927162.25 71.086319 461396.65625 76.568321 337160.5625 77.039497 261080.78125 79.054893 1038256.5625 83.081253 241044.1875 83.086128 3365807.75 85.101913 340246.40625 91.055038 233914.15625 92.550507 177528.96875 95.049652 152191.921875 97.10154 3890859.25 103.055 240348.90625 105.07019 41066032.0 106.06546 503758.59375 107.049423 2888807.5 111.116951 909751.125 117.070091 1948383.5 120.080856 529392.625 122.096367 1510042.0 134.051773 162460.78125 134.075104 866530.5 134.07933 474172.0625 134.096359 119649968.0 134.113144 909923.5 134.117294 926707.4375 134.123459 299332.34375 135.043945 14779584.0 137.059601 2089793.625 148.111847 157619.53125 149.059326 297813.03125 151.075012 492634.71875 152.070526 359673.28125 154.085678 178601.796875 163.088257 176594.28125 170.190323 696746.5625 172.20575 6127561.5 182.190506 360295.03125 260.236908 13738146.0 260.265808 262605.375 274.252441 45472432.0 305.223083 161951.59375 306.203369 537146.5 306.241913 21788658.0 306.27774 126635272.0 306.308197 1257253.5 306.3508 904109.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355679 PEPMASS=256.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCC(=O)O INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18/h9-10,16H,2-8,11-14H2,1H3,(H,17,18)/b10-9+ INCHIAUX=IFLBMQYXJRULOQ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355679 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355679 SCANS=12652 54.58009 20753.816406 55.055092 964635.375 55.05711 21747.314453 55.057781 37838.875 57.070759 137845.71875 58.414051 19241.833984 64.05616 26818.730469 67.054916 35842.976562 69.034103 156428.046875 69.06678 41453.960938 69.07061 1408124.25 69.074593 36624.761719 70.065987 24766.638672 71.086197 291951.71875 73.065399 36603.363281 81.070641 27545.851562 83.086098 2593744.0 84.04493 148561.359375 85.101768 87087.851562 86.060593 1760280.0 86.064621 32524.167969 87.044594 2158377.0 92.553093 98753.570312 95.085777 28868.636719 97.101593 3334176.25 98.060364 181044.921875 102.055344 217004.953125 104.065392 73971.859375 104.070908 4099217.0 111.109383 25457.984375 111.110947 13808.30957 111.117058 583216.0625 111.124229 45591.730469 111.907959 26883.046875 116.07058 230908.765625 131.410278 24562.628906 160.379288 22463.775391 170.189957 61221.613281 210.127777 23759.054688 238.215546 26253.214844 256.171143 102334.398438 256.226624 13731324.0 256.271698 52370.425781 256.282715 94484.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016355680 PEPMASS=256.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCCC(=O)O INCHI=InChI=1S/C15H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-14-11-12-15(17)18/h9-10,16H,2-8,11-14H2,1H3,(H,17,18)/b10-9+ INCHIAUX=IFLBMQYXJRULOQ-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:600 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355680 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355680 SCANS=12653 50.03648 3993.275635 53.03933 6020.880859 53.576321 4023.965332 55.055092 203503.140625 55.057129 4115.032227 55.0578 7148.55127 57.070751 40617.695312 64.055733 8597.560547 65.505463 4097.853516 67.055 6939.991211 69.034248 22364.960938 69.070602 357573.4375 69.074463 9118.619141 70.065918 10840.150391 70.656288 4165.973145 70.792847 4375.865234 71.086227 62895.855469 81.070374 6399.038574 83.086067 642215.25 84.044861 20431.451172 85.101677 23100.728516 86.060562 331476.71875 87.044563 444535.625 87.050056 12161.402344 87.701408 6338.129395 92.552879 18740.074219 97.101562 774458.8125 98.060387 234826.25 102.05526 52742.007812 102.091476 7716.76123 104.070877 829314.3125 111.117073 161748.53125 111.122841 3111.969727 111.637177 5547.319336 116.070717 237635.046875 135.249161 6392.617676 170.190109 42709.949219 210.221588 11119.041016 238.216995 23053.744141 256.171021 34574.195312 256.181641 25708.554688 256.226593 4585249.5 256.268707 42453.460938 256.283722 25616.017578 256.29895 23741.111328 END IONS BEGIN IONS TITLE=CCMSLIB00016355681 PEPMASS=264.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C16H29N3/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-16-14-18-15-19-16/h9-10,14-15,17H,2-8,11-13H2,1H3,(H,18,19)/b10-9+ INCHIAUX=PINDQCBLKDLIHB-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355681 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355681 SCANS=12654 51.833611 7558.144531 53.56657 6296.32666 55.052879 13678.520508 55.055149 109227.851562 57.07077 14951.59668 62.68021 7985.559082 66.059601 21939.742188 69.067108 14336.59082 69.070587 185369.203125 71.086166 26694.646484 79.076553 14454.81543 82.049744 9792.546875 82.053818 15025.469727 83.060944 785969.625 83.081261 16249.52832 83.086113 274445.625 84.081261 31667.355469 85.101677 10443.182617 86.102913 8764.78418 92.553482 60242.453125 93.045448 16332.545898 94.081741 20193.935547 95.060799 1339491.75 97.10157 247422.8125 102.314621 8178.130371 107.060631 21427.783203 108.079018 136629.953125 108.580307 14926.922852 109.076317 20786.978516 110.063782 12562.695312 110.071533 425934.09375 111.116951 40166.71875 112.087158 1872368.625 121.064827 16903.75 121.07589 19686.408203 124.086998 361777.625 129.101135 9761.270508 135.091293 26348.892578 169.178192 8593.962891 170.190735 20646.765625 176.686462 7474.528809 178.157181 42738.023438 182.190094 325462.78125 220.205505 10981.381836 222.19632 11073.772461 235.215652 14763.641602 247.216797 183715.28125 262.226837 29664.730469 264.166321 34449.425781 264.185516 49690.0625 264.243042 10108269.0 264.288361 44453.546875 264.301971 69682.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016355682 PEPMASS=264.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C16H29N3/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-16-14-18-15-19-16/h9-10,14-15,17H,2-8,11-13H2,1H3,(H,18,19)/b10-9+ INCHIAUX=PINDQCBLKDLIHB-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:791 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355682 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355682 SCANS=12655 55.05508 47326.378906 57.070782 10059.195312 63.017872 3919.205322 66.059578 8582.233398 68.050331 4310.539062 69.070587 87401.9375 69.386108 3803.318848 71.086281 10658.858398 73.025803 3913.479736 82.049652 5535.40332 82.05394 6885.008301 83.060944 305669.03125 83.08609 135637.546875 83.49572 4126.577148 84.081306 16083.636719 85.101677 7725.710938 92.547836 7390.402832 92.554024 13209.829102 94.081627 12125.720703 95.060799 609542.6875 97.101517 115562.15625 107.049263 4699.621094 107.060638 8348.118164 108.078987 74942.039062 108.580711 8087.366699 109.076462 10513.040039 110.063782 8049.140625 110.066063 4618.662109 110.071503 203253.859375 111.117027 18942.580078 112.087143 912553.4375 121.075867 7589.43457 121.57402 4697.277832 123.447189 4114.615234 124.086983 115663.507812 124.095757 8099.722656 130.159256 13232.986328 133.084213 4920.547852 135.044098 36972.894531 135.091599 15232.783203 162.094498 6319.833008 170.19046 8999.077148 178.157211 17698.925781 178.657959 6583.018066 182.190155 120350.328125 208.10025 17570.142578 218.189209 29038.976562 235.216446 11568.464844 247.216614 90694.539062 248.234787 11156.490234 262.227875 16242.793945 264.166534 13716.384766 264.183167 17424.994141 264.196747 68032.078125 264.243042 4387675.0 264.288483 16287.00293 264.302185 28446.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016355683 PEPMASS=264.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C16H29N3/c1-2-3-4-5-6-7-8-9-10-12-17-13-11-16-14-18-15-19-16/h9-10,14-15,17H,2-8,11-13H2,1H3,(H,18,19)/b10-9+ INCHIAUX=PINDQCBLKDLIHB-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355683 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355683 SCANS=12656 50.248508 51662.320312 54.43557 33580.800781 55.0527 57314.976562 55.055111 642158.0 55.90517 40958.40625 66.059799 98696.148438 66.148758 37370.589844 68.04966 40418.921875 69.067093 84980.796875 69.07061 991884.5625 71.086227 118934.148438 71.317017 47090.910156 73.065437 165961.90625 82.053726 42026.300781 83.060951 4471845.5 83.065041 67280.367188 83.068222 66721.984375 83.08609 1495773.125 85.101341 59797.4375 92.551468 156342.890625 95.060799 6973240.0 97.101593 1361245.375 102.463943 47885.324219 107.060707 106315.335938 109.076134 143622.84375 110.071548 2380446.25 110.077057 50045.519531 110.079308 89120.65625 111.117149 231021.59375 112.087151 10392460.0 121.07608 118229.898438 124.087013 1553597.5 135.091583 191880.4375 138.102386 117590.359375 149.106644 46766.273438 170.190216 111061.671875 182.176468 38996.546875 182.190018 1371977.375 204.81369 45327.988281 220.205414 107119.257812 235.216568 149852.375 247.216583 1049220.125 262.226929 136280.265625 264.184357 282577.9375 264.196228 242939.484375 264.243011 49450436.0 264.288177 229528.8125 264.302277 380950.09375 264.335052 90391.976562 281.628479 51302.144531 END IONS BEGIN IONS TITLE=CCMSLIB00016355684 PEPMASS=341.291 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C18H36N4O2/c1-2-3-4-5-6-7-8-9-11-14-21-18(20)22-15-12-10-13-16(19)17(23)24/h9,11,16H,2-8,10,12-15,19H2,1H3,(H,23,24)(H3,20,21,22)/b11-9+/t16-/m0/s1 INCHIAUX=KVNIAKOVKFEJNE-SOGBHIHOSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355684 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355684 SCANS=12657 55.052921 10111.268555 55.055161 93657.328125 56.050468 14916.09668 57.07074 19296.882812 59.048759 8826.00293 60.056431 118179.664062 69.070679 177333.765625 70.065529 11675.942383 71.086197 29945.736328 73.064331 56452.117188 81.070602 10694.954102 82.065567 23251.449219 83.086143 274937.0625 84.081337 1482659.0 84.08522 25790.208984 85.065353 59079.359375 85.320702 28578.445312 86.0718 23074.595703 86.096977 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189.134415 363088.53125 189.151474 14215.345703 194.066772 11195.561523 208.080597 14791.707031 210.220901 31248.25 212.212021 12485.898438 219.361343 9347.213867 219.386719 10509.008789 236.236511 86152.859375 238.252487 562328.8125 246.222977 14510.382812 255.279434 16944.888672 263.225922 12624.445312 263.249908 16204.008789 264.232056 52328.878906 278.258606 42323.910156 280.274445 200148.4375 281.258759 130838.539062 282.242371 418990.125 295.283997 12253.242188 296.269806 163421.828125 297.300903 285190.78125 299.268524 54651.921875 302.022583 9360.649414 305.268311 25932.349609 306.189392 18673.046875 306.252533 16359.104492 309.234589 17182.294922 320.205475 30532.714844 321.206848 13434.157227 323.280304 50835.90625 324.263855 328254.53125 341.156769 12982.612305 341.29068 12409762.0 341.3573 68078.75 341.37735 81599.203125 341.40152 33243.078125 343.306488 82543.257812 344.307434 22356.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016355685 PEPMASS=341.291 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_trans-2-Undecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C18H36N4O2/c1-2-3-4-5-6-7-8-9-11-14-21-16(17(23)24)13-10-12-15-22-18(19)20/h9,11,16,21H,2-8,10,12-15H2,1H3,(H,23,24)(H4,19,20,22)/b11-9+/t16-/m0/s1 INCHIAUX=CFUUIRKWPFQWHF-SOGBHIHOSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355685 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355685 SCANS=12658 55.052921 10111.268555 55.055161 93657.328125 56.050468 14916.09668 57.07074 19296.882812 59.048759 8826.00293 60.056431 118179.664062 69.070679 177333.765625 70.065529 11675.942383 71.086197 29945.736328 73.064331 56452.117188 81.070602 10694.954102 82.065567 23251.449219 83.086143 274937.0625 84.081337 1482659.0 84.08522 25790.208984 85.065353 59079.359375 85.320702 28578.445312 86.0718 23074.595703 86.096977 469307.125 87.579422 8852.197266 92.55172 33450.484375 95.060898 9742.404297 95.085854 10439.576172 97.076393 29424.318359 97.10157 300628.84375 98.096863 65532.015625 99.092056 46630.851562 101.095093 275027.0 102.091599 57069.882812 109.076157 39139.0 111.091957 163087.46875 111.117142 80970.179688 112.075989 160670.390625 114.09169 18671.111328 124.086906 52391.425781 125.090446 10416.738281 126.102577 814909.5 127.086601 183794.5 128.070511 64465.757812 128.118225 736824.125 129.102249 146131.890625 130.086212 1328185.0 133.084686 39130.148438 136.08699 26004.777344 137.070679 21741.802734 141.102539 21537.367188 142.086227 50166.273438 144.089722 38720.847656 144.113007 5155263.0 144.131134 20245.523438 144.136658 38078.484375 145.145081 20938.748047 147.112686 41171.054688 154.097336 157517.703125 155.081284 88019.367188 166.03392 47870.988281 170.115692 31536.685547 170.190186 29303.828125 172.107788 1281543.25 172.589523 9305.868164 184.044357 34271.9375 188.126556 1144603.0 189.134415 363088.53125 189.151474 14215.345703 194.066772 11195.561523 208.080597 14791.707031 210.220901 31248.25 212.212021 12485.898438 219.361343 9347.213867 219.386719 10509.008789 236.236511 86152.859375 238.252487 562328.8125 246.222977 14510.382812 255.279434 16944.888672 263.225922 12624.445312 263.249908 16204.008789 264.232056 52328.878906 278.258606 42323.910156 280.274445 200148.4375 281.258759 130838.539062 282.242371 418990.125 295.283997 12253.242188 296.269806 163421.828125 297.300903 285190.78125 299.268524 54651.921875 302.022583 9360.649414 305.268311 25932.349609 306.189392 18673.046875 306.252533 16359.104492 309.234589 17182.294922 320.205475 30532.714844 321.206848 13434.157227 323.280304 50835.90625 324.263855 328254.53125 341.156769 12982.612305 341.29068 12409762.0 341.3573 68078.75 341.37735 81599.203125 341.40152 33243.078125 343.306488 82543.257812 344.307434 22356.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016355686 PEPMASS=284.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-17-13-14(18)12-15(17)16(19)20/h9-10,14-15,18H,2-8,11-13H2,1H3,(H,19,20)/b10-9+ INCHIAUX=VCTUKOLEPPQRBL-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:852 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355686 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355686 SCANS=12659 52.359051 4357.779297 52.523239 4145.918457 53.03936 6793.044434 55.055119 174193.203125 57.070782 14469.981445 68.050217 42581.214844 69.07061 270469.1875 69.073334 5970.396484 69.074432 7462.496582 71.054482 7439.509766 71.08622 46230.917969 81.070389 8351.143555 83.086113 477549.6875 83.093323 7894.278809 84.044899 11714.948242 85.101608 21179.580078 86.060608 385116.15625 86.064636 6275.732422 86.096977 18973.615234 92.546707 6123.352051 92.551468 49821.171875 94.096603 5257.210938 95.086037 6342.541016 97.092377 8028.455078 97.101593 568390.125 97.110802 7598.470703 100.076118 14758.579102 105.10482 5316.314453 108.079033 6646.832031 111.110039 10510.22168 111.117126 114772.820312 112.039429 11005.797852 114.055069 29492.404297 116.07074 42498.019531 124.788589 4912.928711 130.04985 305035.75 132.065491 1510801.25 132.10199 25190.615234 144.065384 480469.28125 186.798325 5735.225098 238.216232 230696.609375 284.221558 4474661.0 284.276917 10037.834961 284.287628 27416.701172 284.326935 14117.28418 END IONS BEGIN IONS TITLE=CCMSLIB00016355687 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-13-21-17(20(24)25)14-16-11-12-18(22)19(23)15-16/h9-12,15,17,21-23H,2-8,13-14H2,1H3,(H,24,25)/b10-9+ INCHIAUX=ADLLDQQQFSDNDP-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1237 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355687 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355687 SCANS=12660 55.055099 483081.3125 57.07077 132356.8125 58.215099 14350.168945 63.025799 23745.025391 69.067162 25088.716797 69.070587 647663.8125 69.078773 19338.734375 71.086182 212933.421875 79.055473 20750.269531 81.070587 25945.638672 83.086098 1162676.0 85.102097 57592.25 88.039757 138703.25 89.00827 17109.113281 91.055138 21880.142578 92.548058 56598.980469 92.554657 83526.351562 95.086189 27689.951172 97.092422 30901.923828 97.101547 1389845.625 100.020752 46844.40625 101.077278 42744.320312 106.065361 482154.65625 107.049469 100456.164062 111.044228 35465.597656 111.11702 335116.125 111.123878 21089.308594 115.09285 44751.238281 119.049454 32269.304688 122.551613 19358.84375 123.044693 59191.339844 125.231201 18411.179688 135.033096 28353.0 135.03569 25324.916016 135.04393 1909853.25 136.047119 24394.308594 137.059692 81247.257812 139.030228 16899.640625 139.038773 1175384.125 139.04982 36151.480469 144.081619 21116.929688 147.044083 59514.125 149.059616 66304.53125 150.054977 85917.6875 150.072189 66350.359375 151.056183 85011.296875 152.038101 21742.722656 152.070435 5033881.0 153.054611 36409.007812 157.064728 26482.513672 160.075424 26445.056641 161.059647 105341.726562 163.038757 348524.125 164.070312 433396.03125 165.054901 50051.179688 170.190048 50836.679688 174.09108 31728.929688 175.038666 25023.044922 175.075073 53958.664062 178.049622 21291.335938 178.065491 25142.021484 179.050125 96803.953125 181.049255 3472946.5 181.061508 54050.609375 193.049286 244765.671875 195.051788 58954.132812 196.060135 43761.878906 198.075836 3912269.5 198.091461 70900.523438 203.10672 19596.134766 210.076645 155837.5625 216.213501 22292.207031 217.085648 26735.130859 221.079498 29724.519531 226.17865 20231.052734 228.195419 301392.71875 235.094543 25121.052734 255.173798 21787.802734 273.185669 23435.925781 287.199585 170951.65625 291.192017 67797.171875 304.221161 455604.8125 304.241119 720380.375 304.295654 25376.591797 306.241577 39723.582031 315.192505 23729.058594 322.232239 27117.234375 332.23999 197863.234375 333.200104 83330.179688 350.229797 3551303.5 350.314453 66154.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355688 PEPMASS=284.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C17H33NO2/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(19)20)14-15(2)3/h11-12,15-16,18H,4-10,13-14H2,1-3H3,(H,19,20)/b12-11+ INCHIAUX=DNBRCLZFDACGBV-VAWYXSNFSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355688 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355688 SCANS=12661 55.055092 97550.59375 55.05785 4189.457031 57.070671 15358.458984 64.36557 2327.192383 67.055023 2523.22583 69.066727 4665.361328 69.070587 151073.546875 71.086243 34377.605469 75.123863 2341.882324 76.577232 2289.914307 81.070518 4226.482422 83.086067 278797.125 85.101753 10267.922852 86.061302 2429.165771 86.096947 480097.5625 88.039787 48976.136719 97.101547 397182.3125 111.117043 94517.21875 111.122803 2295.100342 114.091522 7198.519043 130.086029 6372.406738 132.101791 668490.4375 144.101776 32093.830078 191.223083 3385.966553 210.220444 4889.645508 238.227753 6389.429688 238.252518 165531.09375 243.398102 2945.820312 252.232254 6349.580078 266.031464 2931.986816 284.170837 4004.704834 284.232056 24094.904297 284.257782 812487.0625 284.32605 13342.836914 END IONS BEGIN IONS TITLE=CCMSLIB00016355689 PEPMASS=292.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C14H29NO3S/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-19(16,17)18/h10-11H,3-9,12-14H2,1-2H3,(H,16,17,18)/b11-10+ INCHIAUX=UFUBDFOVLIKOMC-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355689 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355689 SCANS=12662 55.055161 25964.037109 57.07069 4536.209473 58.06588 2733.138672 60.90937 2086.521729 65.66259 2160.476074 69.067253 2745.688232 69.070663 37379.710938 71.086143 6017.298828 83.081238 4107.108887 83.086113 52301.425781 92.551582 10275.633789 97.101562 54760.832031 111.116867 14059.925781 121.064903 65276.652344 122.027069 4661.289551 125.298141 2208.627686 134.096741 3161.597656 140.037445 596248.4375 152.03743 167048.59375 152.050125 4323.770508 166.499695 2439.269531 168.132629 2703.245117 172.205505 9463.703125 196.20575 3329.39624 200.784805 2122.235107 210.280273 2952.502686 226.45871 2461.702393 292.193604 686294.1875 292.221375 18971.046875 292.260712 61670.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016355690 PEPMASS=292.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C14H29NO3S/c1-3-4-5-6-7-8-9-10-11-12-15(2)13-14-19(16,17)18/h10-11H,3-9,12-14H2,1-2H3,(H,16,17,18)/b11-10+ INCHIAUX=UFUBDFOVLIKOMC-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:393 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355690 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355690 SCANS=12663 53.082001 6393.964844 53.97945 7600.362305 55.055149 76430.875 57.070671 20416.068359 58.06575 10558.423828 59.738529 7360.538574 69.067078 12128.405273 69.070587 137298.984375 71.086151 22496.244141 73.064659 18459.701172 77.039192 14306.802734 79.054817 9074.572266 80.96505 7395.73584 83.086082 186487.171875 84.758209 8268.947266 85.101791 17524.25 87.045433 8892.62207 91.054573 55767.761719 92.552628 11682.398438 93.070389 134784.703125 95.049522 20694.783203 97.101593 222934.90625 97.107742 12261.71582 103.054466 61563.964844 105.07016 896621.4375 111.116837 35279.429688 117.06955 18970.873047 120.080833 25464.617188 121.046623 45606.640625 121.064888 6460307.5 121.082787 41656.417969 122.026947 22415.751953 122.096497 187961.359375 134.096344 1361046.25 135.044083 9574.780273 138.021835 24293.691406 140.03743 2303309.5 152.037415 220341.609375 152.117813 15086.935547 171.401962 7664.833984 172.190033 15786.296875 172.205719 761805.0 184.206039 8415.544922 210.222641 9555.557617 246.202942 57409.164062 251.679092 9131.166016 260.212006 19256.095703 260.236908 17606.574219 274.220825 17344.322266 274.252472 590718.875 274.282684 21013.466797 292.194031 960143.625 292.233032 111224.8125 292.262878 7778968.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355691 PEPMASS=314.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C17H31NO4/c1-4-5-6-7-8-9-10-11-12-13-18-16(17(20)21)14(2)22-15(3)19/h11-12,14,16,18H,4-10,13H2,1-3H3,(H,20,21)/b12-11+/t14-,16+/m1/s1 INCHIAUX=OMLPBUSFPIWFDO-YQNRRXMVSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355691 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355691 SCANS=12664 53.039459 2375.433594 55.052639 4886.226074 55.055119 71019.460938 56.050331 38225.785156 57.070721 11754.491211 63.060669 2035.823853 69.070633 97080.898438 71.086273 16993.248047 71.089546 2428.665283 74.060768 26278.605469 77.568092 2214.908203 82.488129 2156.840332 83.086113 166473.265625 84.045143 6821.415527 85.101517 6431.604492 92.550133 3468.403076 97.0924 3513.115723 97.101601 224742.3125 97.110771 3706.914551 98.060463 9018.798828 102.041367 4271.21875 102.055321 707560.375 105.934341 2936.789795 111.117081 50783.867188 116.070839 38054.414062 120.058868 1762.822021 120.065643 143934.359375 132.065323 3696.51709 142.033279 6933.143555 144.065414 241560.34375 144.080078 12290.042969 145.049744 9586.083984 145.084106 10602.665039 147.115372 2422.238037 162.065399 6749.052734 162.075882 366718.09375 167.143951 2629.414062 182.190384 4795.319336 183.193573 7574.186523 208.206375 4035.493896 220.924026 2937.006348 226.216904 2718.262695 236.200394 3613.229004 254.210968 95032.304688 258.11499 3694.661865 268.22699 8699.638672 272.220154 3289.201904 282.218231 4472.11377 291.433929 2755.928955 296.222198 3488.107666 297.209106 98184.414062 314.17923 19048.644531 314.232208 202786.828125 314.264191 7530.267578 END IONS BEGIN IONS TITLE=CCMSLIB00016355692 PEPMASS=372.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C19H33NO6/c1-2-3-4-5-6-7-8-9-10-14-20-16(19(24)25)13-15-26-18(23)12-11-17(21)22/h9-10,16,20H,2-8,11-15H2,1H3,(H,21,22)(H,24,25)/b10-9+/t16-/m0/s1 INCHIAUX=PPRKBFCBSULCAI-SCOAYWHSSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355692 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355692 SCANS=12665 50.79834 1895.907349 55.055092 46345.691406 56.047939 2587.438721 56.050362 30077.123047 57.070621 6850.698242 58.08437 2138.29541 59.09306 2613.227539 62.8284 2301.156982 68.933296 2096.000244 69.0672 4528.796875 69.070587 59104.082031 69.458138 2335.746094 70.948036 2287.130859 71.086182 11802.039062 74.024269 6879.39209 74.056633 3690.585938 74.06073 74174.59375 76.893242 2416.148438 78.94191 2517.581543 83.086082 115979.882812 84.045082 4003.358398 88.03978 4294.250977 92.548851 13168.03125 92.555283 7254.8125 95.060593 4740.834961 95.086182 2795.658691 97.101562 155707.265625 101.023537 14280.831055 102.055267 412781.59375 111.117043 35382.800781 114.055122 11785.857422 116.692253 2585.699707 120.06559 234590.609375 120.078232 3416.714355 126.055298 6320.725586 132.065567 4380.599121 138.556854 2620.853516 174.07608 16204.802734 174.09111 13472.113281 175.09584 5371.828125 182.190872 2872.129395 184.060272 39796.027344 185.55014 2468.523682 200.164749 3345.593262 202.070541 43891.304688 208.205765 27096.841797 212.124771 3096.157715 220.081192 392910.8125 232.080765 5605.838379 254.211029 55658.976562 270.243347 3278.684326 272.221039 11135.636719 276.242737 5414.78418 372.237427 415205.9375 372.274902 5614.813965 372.343597 11285.451172 END IONS BEGIN IONS TITLE=CCMSLIB00016355693 PEPMASS=274.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1ccccc1 INCHI=InChI=1S/C19H31N/c1-2-3-4-5-6-7-8-9-13-17-20-18-16-19-14-11-10-12-15-19/h9-15,20H,2-8,16-18H2,1H3/b13-9+ INCHIAUX=HHNZSLRGXVTEFS-UKTHLTGXSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355693 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355693 SCANS=12666 53.039249 18678.724609 55.055119 735662.875 56.106701 17119.917969 57.070648 70021.523438 60.07412 17685.630859 66.062683 17122.591797 67.054848 31390.035156 68.562477 23930.330078 69.070633 1231938.125 69.074516 31447.525391 71.086197 201094.96875 71.635201 19109.859375 73.065193 23580.402344 75.48011 18529.853516 81.411568 21065.369141 83.086128 2004649.25 83.090462 31686.839844 83.093407 27551.234375 85.101738 79634.289062 86.060562 35453.890625 87.044456 49172.480469 92.550209 153058.71875 95.085968 38800.71875 97.101601 2284830.25 97.106659 27073.134766 98.060249 161736.640625 102.055161 61818.382812 103.054337 26145.25 104.070801 84939.648438 105.070213 4451186.5 105.075653 84022.507812 109.101273 32315.716797 111.117088 440417.34375 116.070824 187488.734375 117.070007 154548.46875 119.085739 328132.21875 120.080933 1044251.875 122.09655 2758419.0 131.085602 131562.203125 134.096436 431654.1875 145.101044 99978.9375 159.116653 40596.003906 170.19165 32222.669922 182.189957 33370.519531 210.222336 29555.648438 228.232208 129977.101562 232.206146 31934.902344 256.227112 255412.796875 257.22644 57415.339844 274.190857 121518.851562 274.253937 9501345.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355694 PEPMASS=329.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24)16-20(18)21/h9-12,16-17,22-24H,2-8,13-15H2,1H3/b10-9+ INCHIAUX=ZFEWNOOTDVDPLV-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:660 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355694 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355694 SCANS=12667 54.265259 2211.943604 55.05505 3001.942139 61.741772 2061.283203 69.070557 5933.708008 70.065666 3414.407227 71.086166 2714.7146 83.086121 19252.667969 92.550163 16562.658203 97.101562 36730.214844 111.117081 11680.874023 115.053833 2505.399414 132.080734 8297.417969 134.059814 10525.341797 144.080688 3873.223389 146.060089 8564.394531 148.0755 69065.875 159.067642 3491.345459 160.075455 1169160.75 160.102829 7463.299316 172.075394 11105.329102 174.091003 8686.150391 175.086334 8907.5625 182.177505 4474.328125 182.190079 226040.03125 184.075699 2653.512207 184.20668 6739.003418 186.090652 12304.790039 198.092331 3202.11084 198.222046 8106.680664 199.099121 4507.575684 200.106735 9937.100586 214.683533 2371.855225 300.233246 2637.152832 312.195007 3873.814209 312.231537 101990.757812 329.257874 197247.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355695 PEPMASS=329.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24)16-20(18)21/h9-12,16-17,22-24H,2-8,13-15H2,1H3/b10-9+ INCHIAUX=ZFEWNOOTDVDPLV-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:2618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355695 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355695 SCANS=12668 51.92086 1613.157593 58.987782 1889.012939 67.806389 1649.996704 69.761871 1825.543823 73.506691 2173.994629 78.027542 1892.707153 80.771408 1929.788086 84.081573 2200.982178 88.703262 2087.650391 92.553268 7541.709473 98.333672 2161.370117 98.642487 1873.68335 98.984627 2352.323486 131.816803 2266.188721 144.080673 3781.133789 160.075455 16051.217773 162.090973 6735.069824 168.174393 25230.398438 174.09108 53372.757812 182.190048 9583.350586 198.221451 9473.870117 226.893646 4526.427734 254.888428 2512.811523 264.871613 8508.376953 282.882416 8962.554688 292.037537 2335.669678 312.309662 2254.203613 329.25705 27242.480469 329.290649 3865.318604 END IONS BEGIN IONS TITLE=CCMSLIB00016355696 PEPMASS=329.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 10) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24)16-20(18)21/h9-12,16-17,22-24H,2-8,13-15H2,1H3/b10-9+ INCHIAUX=ZFEWNOOTDVDPLV-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:2818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355696 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355696 SCANS=12669 56.165562 1885.734131 62.79916 1842.610107 69.128029 1789.201172 72.354431 2172.677246 84.290741 1959.598145 85.840698 2006.142212 88.831161 2415.284424 92.551643 9337.670898 102.165466 1810.197632 144.080673 4376.78418 148.075027 2682.759521 160.075623 19702.482422 162.091003 16145.501953 168.174622 29329.773438 174.091141 90268.546875 182.19017 9359.757812 198.221451 6769.836914 207.692413 2444.599854 226.893524 5332.645996 236.875336 2639.62085 254.887283 3007.429688 264.872345 12147.849609 282.882996 8618.806641 329.25705 16463.453125 329.292542 4122.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016355697 PEPMASS=278.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCS(=O)(=O)O INCHI=InChI=1S/C13H27NO3S/c1-2-3-4-5-6-7-8-9-10-11-14-12-13-18(15,16)17/h9-10,14H,2-8,11-13H2,1H3,(H,15,16,17)/b10-9+ INCHIAUX=FLRZJWFQOYUJLS-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355697 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355697 SCANS=12670 53.874371 2047.385132 55.054138 21137.498047 55.057091 5191.791504 57.069962 2757.30835 69.069702 34139.597656 71.085381 6961.316895 83.086113 67647.070312 83.68795 2137.997559 89.149353 1924.571655 92.548958 4438.841309 92.554749 4499.89209 95.060349 3345.731201 95.680847 1811.141479 97.101593 80036.65625 105.070221 10938.242188 106.068253 1819.730103 106.073532 23195.892578 107.076942 6015.119141 108.004807 2727.850342 108.011711 46654.226562 111.117302 16779.205078 112.086594 3134.482422 116.662437 1976.30249 118.158417 2032.304443 118.221741 2021.671021 126.003098 6027.272461 126.022003 936579.4375 138.103027 9010.238281 174.09108 12788.40918 180.62384 2230.026611 196.207916 7866.702637 206.107712 5922.819336 278.15213 4814.979492 278.184692 35994.699219 278.224731 17343.181641 278.281067 83567.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016355698 PEPMASS=313.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H32N2/c1-2-3-4-5-6-7-8-9-12-16-22-17-15-19-18-23-21-14-11-10-13-20(19)21/h9-14,18,22-23H,2-8,15-17H2,1H3/b12-9+ INCHIAUX=LHEGDPOLDHNBTD-FMIVXFBMSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355698 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355698 SCANS=12671 55.055141 14225.650391 57.070751 6782.469727 58.066002 2339.387207 62.570969 2172.318604 62.979439 2138.421631 69.070633 15884.111328 70.06588 4649.295898 71.086182 11025.418945 83.086113 47882.929688 89.026718 2891.170654 92.553993 4220.844727 95.085999 4079.519287 96.770309 2836.325684 97.101532 75937.953125 99.333542 2521.611572 111.11718 20215.390625 115.687782 2606.800781 117.070198 6609.538574 118.06514 11537.119141 124.086906 8109.976562 126.024757 2655.678955 130.064835 6562.763672 132.080704 72240.789062 132.090256 5490.108887 140.037415 13566.103516 141.040466 8073.224121 142.033081 111000.507812 142.041763 9187.915039 143.036652 5535.867676 143.072906 5231.787598 144.056961 11431.473633 144.062378 4761.069336 144.080627 1493226.125 152.037216 7222.150391 153.04071 5445.815918 154.0327 71349.125 155.036087 23562.556641 156.080551 9365.56543 158.09613 15669.410156 159.09166 13022.197266 163.421402 2558.107666 170.095947 10118.594727 182.096695 3617.561035 182.190125 579937.9375 183.104446 5811.165039 184.11171 17126.246094 198.220856 17260.884766 247.134705 2541.088623 250.148117 3284.292236 253.848694 2543.897705 263.230286 3879.290527 282.192108 3533.500488 295.188629 34554.800781 296.206299 1055714.0 296.236542 64568.503906 296.291809 3995.726562 313.207062 69680.382812 313.263458 348552.5 327.254944 2669.391113 END IONS BEGIN IONS TITLE=CCMSLIB00016355699 PEPMASS=313.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C21H32N2/c1-2-3-4-5-6-7-8-9-12-16-22-17-15-19-18-23-21-14-11-10-13-20(19)21/h9-14,18,22-23H,2-8,15-17H2,1H3/b12-9+ INCHIAUX=LHEGDPOLDHNBTD-FMIVXFBMSA-N PUBMED=trans-2-Undecenal_Amine_batch2_P2_B7.mzML:scan:579 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355699 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355699 SCANS=12672 50.544949 3967.445068 55.055061 46611.144531 57.070709 15401.644531 58.73629 4172.989258 67.054901 11738.977539 69.07058 59221.914062 70.065727 20416.568359 70.476959 4240.609375 71.086212 29304.898438 73.065437 36860.152344 78.547836 4488.165527 81.070488 11090.217773 83.081902 4699.660156 83.086067 189388.453125 85.10173 6306.522949 91.054672 6035.480957 92.551689 9168.404297 95.08577 14434.388672 97.101593 331550.96875 97.106628 3691.479248 98.096336 4873.573242 100.401543 4650.288574 101.22216 4407.642578 101.326347 4813.772949 109.101318 20960.140625 111.117088 88361.273438 117.069672 25742.960938 118.06514 48434.472656 123.694389 5929.204102 124.935173 5131.609863 129.49321 5098.496582 130.064758 29297.048828 130.127274 4758.412598 131.073074 7328.000977 132.080688 324773.125 132.08847 7375.015625 142.03331 23819.179688 142.959122 5226.661621 143.073166 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IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-13-18-16-14(17(20)21)11-10-12-15(16)19/h6-12,18-19H,2-5,13H2,1H3,(H,20,21)/b7-6?,9-8+ INCHIAUX=RUDNGILMXSTWIA-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355700 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355700 SCANS=12673 53.03944 27935.830078 53.615299 17319.964844 54.27219 17836.851562 55.055069 91160.289062 56.337521 15876.830078 57.070591 22023.818359 65.03933 129495.8125 66.047302 16449.242188 66.255913 20411.271484 67.054977 6885678.5 67.057831 92927.578125 67.062271 41621.160156 69.070572 314449.25 72.548119 30476.099609 79.054916 118817.65625 80.049973 52569.140625 81.070473 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272.187073 46979.722656 290.196991 11859224.0 290.249023 99460.84375 290.264801 73850.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016355701 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1ccc(O)cc1 INCHI=InChI=1S/C16H23NO/c1-2-3-4-5-6-7-8-9-14-17-15-10-12-16(18)13-11-15/h6-13,17-18H,2-5,14H2,1H3/b7-6?,9-8+ INCHIAUX=HMXKZSFFCMTYPB-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:4803 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355701 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355701 SCANS=12674 56.785671 1708.788452 57.070641 4688.342773 59.264919 1689.993774 59.890621 1588.638428 62.479511 1715.01416 67.054916 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ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C26H35N3O5S/c1-4-5-6-7-8-9-10-11-16-27-19(17-12-14-18(30)15-13-17)22(31)28-20-23(32)29-21(25(33)34)26(2,3)35-24(20)29/h8-15,19-21,24,27,30H,4-7,16H2,1-3H3,(H,28,31)(H,33,34)/b9-8?,11-10+/t19?,20-,21+,24-/m1/s1 INCHIAUX=ANYUNGXAVMHOBE-QMHPEDFHSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355702 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355702 SCANS=12675 55.055141 27129.498047 55.81448 10464.777344 57.070629 29873.380859 61.831669 8072.656738 65.039398 40493.0625 67.055 2131331.25 69.070633 106028.4375 70.029648 9189.549805 70.065872 126996.09375 73.06546 37150.285156 79.054863 98843.890625 79.230667 10668.90625 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123280.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016355703 PEPMASS=502.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C26H35N3O5S/c1-4-5-6-7-8-9-10-11-16-27-19(17-12-14-18(30)15-13-17)22(31)28-20-23(32)29-21(25(33)34)26(2,3)35-24(20)29/h8-15,19-21,24,27,30H,4-7,16H2,1-3H3,(H,28,31)(H,33,34)/b9-8?,11-10+/t19?,20-,21+,24-/m1/s1 INCHIAUX=ANYUNGXAVMHOBE-QMHPEDFHSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:726 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355703 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355703 SCANS=12676 50.342541 2688.68335 51.613869 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SMILES=CCCCCC=C/C=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C20H30N5O7P/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-12-22-18)25(13-24-15)20-17(27)16(26)14(32-20)11-31-33(28,29)30/h6-9,12-14,16-17,20,26-27H,2-5,10-11H2,1H3,(H,21,22,23)(H2,28,29,30)/b7-6?,9-8+/t14-,16-,17-,20-/m1/s1 INCHIAUX=GCXZSMCXKVMLLH-UMRQALPISA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355704 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355704 SCANS=12677 53.79908 6241.819336 59.025902 2349.923584 67.054977 47065.800781 69.07061 3678.31958 70.813103 2607.929199 71.982498 8589.642578 81.070488 64615.976562 86.015442 16613.630859 90.97715 199141.96875 90.981918 2205.082764 92.549294 14052.808594 95.076538 3063.388916 95.085953 87818.742188 95.091049 1847.658569 97.028748 14100.430664 100.799057 3021.731445 104.992706 3130.689941 136.061661 584422.625 137.132355 22791.957031 148.049286 6930.633789 148.061554 203041.3125 148.073502 5777.408203 158.963898 233852.21875 172.008942 34405.582031 174.037994 4925.758301 186.722443 3579.982422 196.020401 71640.101562 207.956161 16156.302734 212.093887 3502.047852 215.280045 3573.52124 221.98941 22742.306641 226.932541 3548.531494 226.951035 224155.15625 227.95491 5887.561035 250.093903 3727.571045 272.186493 956056.9375 288.055847 17649.5625 307.984741 3807.689941 312.067444 119830.351562 313.068817 4225.986328 332.861664 3400.266602 348.069885 84718.4375 356.046783 5172.842285 375.092468 10682.030273 484.194885 146335.59375 484.24649 3353.02002 485.88205 3261.975342 END IONS BEGIN IONS TITLE=CCMSLIB00016355705 PEPMASS=506.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C20H30N5O7P/c1-2-3-4-5-6-7-8-9-10-21-18-15-19(23-12-22-18)25(13-24-15)20-17(27)16(26)14(32-20)11-31-33(28,29)30/h6-9,12-14,16-17,20,26-27H,2-5,10-11H2,1H3,(H,21,22,23)(H2,28,29,30)/b7-6?,9-8+/t14-,16-,17-,20-/m1/s1 INCHIAUX=GCXZSMCXKVMLLH-UMRQALPISA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355705 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355705 SCANS=12678 51.4212 2748.502686 56.23901 3834.530273 56.241581 10877.463867 60.359711 3345.533936 81.070328 4414.893066 88.698128 3028.302002 92.552994 7140.376465 95.085709 9212.654297 97.028358 12548.563477 119.002739 4764.443359 119.010483 73605.015625 119.12661 2956.505859 120.966217 110190.804688 124.900574 3368.79834 136.061401 34936.894531 148.061493 6970.015137 158.043686 24616.792969 166.518219 2848.880371 170.043167 5393.487305 172.009018 29163.78125 175.9841 3270.897705 195.993576 4145.744141 196.020386 254311.3125 196.034851 3876.2229 197.023865 3292.410645 213.052841 4351.261719 216.987366 4936.936523 234.99736 91594.257812 250.093246 34172.144531 272.186493 43849.910156 294.168121 545483.75 307.984772 5169.788574 311.990479 4449.09082 312.067169 527004.25 312.176208 6314.134766 313.069763 32077.378906 316.076355 5972.676758 335.196442 4000.727539 353.634918 3041.452393 370.050934 25502.228516 375.092529 29018.984375 385.982025 3212.635986 386.217651 98431.953125 404.226532 9395.594727 426.21106 6368.312988 434.076599 3583.964355 506.099365 6461.494629 506.176605 200375.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016355706 PEPMASS=486.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H35N3O4S/c1-4-5-6-7-8-9-10-14-17-27-19(18-15-12-11-13-16-18)22(30)28-20-23(31)29-21(25(32)33)26(2,3)34-24(20)29/h8-16,19-21,24,27H,4-7,17H2,1-3H3,(H,28,30)(H,32,33)/b9-8?,14-10+/t19-,20-,21+,24-/m1/s1 INCHIAUX=FVHBXSVZIVVUTQ-GSAJKDHVSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355706 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355706 SCANS=12679 51.907879 34007.738281 54.37616 32130.982422 55.055141 120845.953125 57.070808 32048.765625 61.632549 35571.332031 65.039291 126089.804688 66.870903 31262.666016 67.054962 6354644.0 69.070557 281292.9375 69.347061 31225.941406 70.065697 220248.296875 79.054764 363317.6875 81.07045 7384956.0 83.08609 160672.3125 89.606857 39029.234375 91.054779 113338.71875 92.548187 73059.015625 92.554123 119811.625 93.07061 122233.328125 95.085922 8832618.0 98.242203 34774.757812 103.779587 37360.921875 106.059967 209715.421875 106.065376 11313412.0 109.10125 62279.257812 110.060829 47370.105469 114.000992 765310.3125 114.037361 360425.9375 118.065392 230555.21875 119.049454 50249.902344 121.010986 96206.34375 137.070297 98102.632812 137.124283 44267.355469 137.132278 2149917.5 137.143066 88406.46875 142.031937 40455.273438 146.059479 264973.53125 147.025848 65116.449219 159.11235 42207.085938 160.042404 5705963.5 160.070328 52070.144531 162.036911 92077.390625 164.052597 943413.125 165.065811 291893.1875 174.054733 4986710.0 187.053268 76182.726562 188.061249 80197.867188 189.067398 49716.859375 190.032898 69773.164062 191.081085 388478.25 192.047455 4882720.5 193.060593 187979.703125 200.106522 51552.269531 206.050888 52359.136719 211.070999 589595.0 215.048386 92761.96875 218.025833 336193.5 242.190262 210926.09375 259.089172 182677.546875 261.104431 74375.757812 287.083954 67957.867188 289.098907 181724.84375 305.094696 359570.53125 333.089935 547540.1875 350.116119 4506139.0 350.152496 42847.84375 475.173676 43584.597656 486.239014 83915.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355707 PEPMASS=486.241 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C26H35N3O4S/c1-4-5-6-7-8-9-10-14-17-27-19(18-15-12-11-13-16-18)22(30)28-20-23(31)29-21(25(32)33)26(2,3)34-24(20)29/h8-16,19-21,24,27H,4-7,17H2,1-3H3,(H,28,30)(H,32,33)/b9-8?,14-10+/t19-,20-,21+,24-/m1/s1 INCHIAUX=FVHBXSVZIVVUTQ-GSAJKDHVSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:632 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355707 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355707 SCANS=12680 50.8638 4395.607422 52.484299 4083.58667 53.039459 4213.543945 55.055099 16698.498047 56.13308 3631.859619 59.856491 4714.280762 65.039429 23416.552734 65.042397 4146.651855 67.054947 1074105.625 69.070534 42551.09375 70.06572 45911.042969 77.039467 6075.817871 79.054764 65010.8125 81.060654 8962.09375 81.070427 1194793.375 83.086243 22321.558594 90.1679 4761.344238 91.05484 17515.037109 92.552696 27722.525391 93.070251 18923.111328 95.085907 1465838.375 96.04464 13548.946289 102.442207 4635.094727 106.065353 1945845.25 106.080223 10897.344727 109.101486 12399.645508 114.000969 132758.609375 114.037338 54919.03125 114.054977 7839.863281 116.070747 12293.755859 118.065109 30631.990234 119.049667 9000.786133 120.081017 6450.855469 120.219162 4886.885254 121.010597 14447.420898 132.080231 5020.73584 133.417953 4951.476074 135.115677 5306.435059 137.132294 388944.46875 137.514206 4967.529297 146.059723 39631.421875 147.026276 13220.933594 154.158752 6247.203613 160.03244 20502.568359 160.042389 977874.5625 162.037415 12750.253906 164.05249 160995.78125 165.065567 46588.96875 174.054688 892885.0 183.076904 8331.549805 187.053467 22527.076172 188.060638 11429.414062 189.06749 5893.581055 190.031403 7888.203613 191.081238 78729.3125 192.04744 841491.375 193.060654 33003.210938 200.106125 8998.594727 208.133804 7695.734375 211.07106 102395.210938 215.048019 13899.450195 218.026352 46073.277344 236.037781 11430.908203 242.189621 54325.367188 259.089966 27868.992188 261.105133 11977.201172 287.084381 15046.067383 288.068909 6499.257812 289.100861 23309.832031 305.094971 56074.308594 322.120941 7181.424805 333.089569 94367.492188 350.116058 844535.25 350.150299 9836.05957 486.241852 32491.125 486.359161 14504.637695 497.54834 5716.823242 END IONS BEGIN IONS TITLE=CCMSLIB00016355708 PEPMASS=260.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1ccc(OC)cc1 INCHI=InChI=1S/C17H25NO/c1-3-4-5-6-7-8-9-10-15-18-16-11-13-17(19-2)14-12-16/h7-14,18H,3-6,15H2,1-2H3/b8-7?,10-9+ INCHIAUX=SNCOYOFBSPLARK-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch4_P4_B6.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355708 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355708 SCANS=12681 55.055061 44635.535156 57.070702 11909.780273 60.761639 5421.190918 65.039383 49623.628906 65.0494 5950.633301 67.047546 16280.129883 67.055 2875980.0 67.057808 48604.453125 67.06073 16464.357422 67.062263 16576.529297 69.070602 139750.046875 69.074059 11958.774414 69.193993 5764.741211 72.081482 10568.396484 79.054817 54694.21875 80.530006 6065.793457 81.070503 3255424.0 81.080383 25402.798828 81.089218 8191.740234 83.086037 85285.71875 93.070412 29702.900391 95.04953 6592.515137 95.06572 11703.551758 95.07338 24793.417969 95.076286 20666.523438 95.085983 3858192.25 95.098534 26052.927734 107.049393 9179.816406 109.052429 200978.015625 109.101479 33391.066406 122.06015 170484.515625 123.068237 42677.863281 124.05703 29212.990234 124.060913 23498.724609 124.075768 4320459.5 124.090942 18972.246094 124.094543 29590.755859 124.111542 7254.287598 135.116882 16309.821289 136.075592 1076716.0 136.119629 14115.611328 137.079453 8391.491211 137.124283 30495.714844 137.132355 1605046.5 149.083221 7744.345215 162.091599 18452.083984 164.107422 7839.112793 176.10817 8258.584961 189.109741 13783.933594 192.137711 14132.603516 193.146042 19475.705078 206.138763 10989.12207 206.153702 631080.25 214.08519 19767.152344 228.19632 10840.964844 228.230591 7354.843262 230.15361 142669.484375 244.16954 11986.623047 245.176498 853550.0625 260.104767 8840.009766 260.12735 85807.8125 260.156281 10794.700195 260.16626 36728.273438 260.200378 3192501.25 260.255432 75125.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016355709 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO4/c1-7(11(14)15)12-6-8-3-4-9(13)10(5-8)16-2/h3-5,7,12-13H,6H2,1-2H3,(H,14,15) INCHIAUX=AIPGKZPDIBPIQX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355709 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355709 SCANS=12682 51.021919 3664.219482 51.023941 9646.78418 53.23629 4515.706543 57.86866 3912.333252 65.116493 4042.677002 66.004662 4088.479736 66.04705 6051.09375 77.039383 6693.397949 81.070679 5668.080078 90.055496 148652.25 90.976982 30002.007812 91.054749 6174.921387 91.714783 5870.689453 92.551407 26709.080078 94.04142 31376.210938 107.04953 6405.61377 111.044289 9076.730469 122.036362 108366.0625 136.288406 13098.226562 137.01358 9721.152344 137.018097 6761.980957 137.02507 12819.826172 137.037338 66003.867188 137.042526 47913.710938 137.059601 10345823.0 137.076797 52879.542969 137.081482 65248.695312 137.100296 13829.632812 137.107559 5582.844727 137.11113 5273.464844 137.837143 14163.702148 152.841431 5015.57959 180.150528 6957.90332 197.949081 5531.772461 226.154587 7500.359375 226.253021 9824.701172 END IONS BEGIN IONS TITLE=CCMSLIB00016355710 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C)C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO4/c1-7(11(14)15)12-6-8-3-4-9(13)10(5-8)16-2/h3-5,7,12-13H,6H2,1-2H3,(H,14,15) INCHIAUX=AIPGKZPDIBPIQX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355710 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355710 SCANS=12683 51.02404 7344.586426 55.967129 2471.461182 62.09906 2714.907471 65.039436 5913.518066 65.583977 2583.780518 66.611214 2629.589355 69.070473 6495.48584 69.705742 2996.539795 70.065811 3939.869385 77.039307 2693.666992 81.070503 3474.842041 89.542152 3718.982422 90.038193 3622.674805 90.047157 4738.203613 90.049744 6928.693359 90.055496 279091.59375 90.059807 5073.844727 90.061287 7683.136719 91.054947 5376.848145 92.552437 11713.833984 94.041763 31717.208984 100.112343 7020.975098 107.049942 4250.708984 110.071114 7436.602539 111.044533 13710.977539 116.071007 5031.0 122.036423 95148.132812 137.014313 8035.191895 137.017776 8805.801758 137.03775 48487.050781 137.04248 42262.363281 137.059692 8396501.0 137.08194 55095.472656 137.094238 12962.464844 137.108124 4870.462891 140.794052 3716.779297 146.063248 4053.624268 161.968979 3662.88501 164.493546 3749.805176 166.133682 47912.222656 170.09227 7513.883789 179.089844 5196.927246 209.101822 4030.917725 226.155365 35464.027344 226.180313 20449.800781 226.216049 5218.304688 226.252747 35102.050781 247.948013 3853.830566 END IONS BEGIN IONS TITLE=CCMSLIB00016355711 PEPMASS=311.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N4O4/c1-22-12-7-9(4-5-11(12)19)8-18-10(13(20)21)3-2-6-17-14(15)16/h4-5,7,10,18-19H,2-3,6,8H2,1H3,(H,20,21)(H4,15,16,17) INCHIAUX=GAIZLXJGZUTJBX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355711 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355711 SCANS=12684 60.053391 279435.90625 60.05645 8321781.0 68.623642 273691.3125 70.065826 5867896.5 72.081413 968334.8125 77.791412 235616.609375 79.76403 218721.171875 80.62748 212338.265625 87.079597 289530.9375 92.550774 906238.3125 94.041924 261037.234375 112.087196 3042047.75 114.10273 2164212.25 115.086502 592056.5 116.070808 26156544.0 116.077316 353189.6875 122.036774 980237.8125 130.097504 9052966.0 131.128937 2608262.75 133.096878 368871.46875 137.037628 849520.5625 137.059586 151824864.0 137.081772 1072205.125 140.08165 355386.9375 141.066116 307771.90625 157.108353 6004095.0 158.09227 17938270.0 174.110825 2401776.75 175.078079 458688.09375 175.08725 1282374.625 175.093796 1086120.875 175.118774 192007312.0 175.144028 1137071.25 175.150497 1430185.125 252.123672 646027.8125 265.164825 319092.59375 293.159027 1118310.25 294.14444 331969.0625 311.170807 83488152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355712 PEPMASS=333.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCNC(=N)N)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N4O4/c1-22-12-7-9(4-5-11(12)19)8-18-10(13(20)21)3-2-6-17-14(15)16/h4-5,7,10,18-19H,2-3,6,8H2,1H3,(H,20,21)(H4,15,16,17) INCHIAUX=GAIZLXJGZUTJBX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355712 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355712 SCANS=12685 50.115471 32009.898438 50.404701 30912.498047 53.196758 35439.96875 57.582439 31875.09375 57.58659 37396.882812 65.012123 35312.757812 65.535423 46862.566406 65.538727 35715.585938 82.038162 102411.515625 86.002571 43189.183594 92.550926 372421.5625 116.751091 38605.132812 121.21965 40629.339844 122.035927 48062.597656 131.445236 43268.351562 136.036194 45760.449219 137.059479 3963276.25 137.068695 2134891.5 138.052414 3143619.0 155.078705 79152.84375 159.041489 12778515.0 162.05011 43289.476562 162.063553 1424413.75 163.04776 101887.929688 177.051773 79453.117188 179.090118 16734100.0 180.057465 94449.023438 180.074127 4037223.5 197.063126 210270.0625 197.070618 130619.875 197.100723 24636602.0 219.08316 72200.4375 242.011444 45191.160156 268.851929 41033.105469 273.120911 833640.25 274.104706 653508.3125 315.14212 1218328.875 316.123749 46863.777344 333.152924 1097141.625 335.14502 43782.703125 347.561188 46593.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016355713 PEPMASS=311.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N4O4/c1-22-12-7-9(4-5-11(12)19)8-18-14(16)17-6-2-3-10(15)13(20)21/h4-5,7,10,19H,2-3,6,8,15H2,1H3,(H,20,21)(H3,16,17,18) INCHIAUX=LLDHTBNJKRTMTI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355713 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355713 SCANS=12686 60.053391 279435.90625 60.05645 8321781.0 68.623642 273691.3125 70.065826 5867896.5 72.081413 968334.8125 77.791412 235616.609375 79.76403 218721.171875 80.62748 212338.265625 87.079597 289530.9375 92.550774 906238.3125 94.041924 261037.234375 112.087196 3042047.75 114.10273 2164212.25 115.086502 592056.5 116.070808 26156544.0 116.077316 353189.6875 122.036774 980237.8125 130.097504 9052966.0 131.128937 2608262.75 133.096878 368871.46875 137.037628 849520.5625 137.059586 151824864.0 137.081772 1072205.125 140.08165 355386.9375 141.066116 307771.90625 157.108353 6004095.0 158.09227 17938270.0 174.110825 2401776.75 175.078079 458688.09375 175.08725 1282374.625 175.093796 1086120.875 175.118774 192007312.0 175.144028 1137071.25 175.150497 1430185.125 252.123672 646027.8125 265.164825 319092.59375 293.159027 1118310.25 294.14444 331969.0625 311.170807 83488152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355714 PEPMASS=333.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(=N)NCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N4O4/c1-22-12-7-9(4-5-11(12)19)8-18-14(16)17-6-2-3-10(15)13(20)21/h4-5,7,10,19H,2-3,6,8,15H2,1H3,(H,20,21)(H3,16,17,18) INCHIAUX=LLDHTBNJKRTMTI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355714 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355714 SCANS=12687 50.115471 32009.898438 50.404701 30912.498047 53.196758 35439.96875 57.582439 31875.09375 57.58659 37396.882812 65.012123 35312.757812 65.535423 46862.566406 65.538727 35715.585938 82.038162 102411.515625 86.002571 43189.183594 92.550926 372421.5625 116.751091 38605.132812 121.21965 40629.339844 122.035927 48062.597656 131.445236 43268.351562 136.036194 45760.449219 137.059479 3963276.25 137.068695 2134891.5 138.052414 3143619.0 155.078705 79152.84375 159.041489 12778515.0 162.05011 43289.476562 162.063553 1424413.75 163.04776 101887.929688 177.051773 79453.117188 179.090118 16734100.0 180.057465 94449.023438 180.074127 4037223.5 197.063126 210270.0625 197.070618 130619.875 197.100723 24636602.0 219.08316 72200.4375 242.011444 45191.160156 268.851929 41033.105469 273.120911 833640.25 274.104706 653508.3125 315.14212 1218328.875 316.123749 46863.777344 333.152924 1097141.625 335.14502 43782.703125 347.561188 46593.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016355715 PEPMASS=269.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C12H16N2O5/c1-19-10-4-7(2-3-9(10)15)6-14-8(12(17)18)5-11(13)16/h2-4,8,14-15H,5-6H2,1H3,(H2,13,16)(H,17,18) INCHIAUX=GTBRYNROZIKISF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355715 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355715 SCANS=12688 53.623138 14149.661133 58.405109 13560.075195 62.47348 11943.855469 69.705849 14752.057617 74.02433 216746.90625 74.027946 20462.222656 87.050362 32733.820312 87.055847 1065968.125 88.039833 148088.546875 92.550163 35654.675781 92.554932 21608.591797 114.021629 13690.358398 116.034416 342230.4375 119.076424 22038.400391 122.036377 77229.789062 133.034103 22958.6875 133.04007 64816.578125 133.06076 10532166.0 133.076874 49545.625 133.08168 65442.683594 133.093689 22006.03125 137.059601 10970407.0 137.081497 71404.734375 137.100571 22608.431641 145.497101 14911.148438 251.084183 15618.807617 END IONS BEGIN IONS TITLE=CCMSLIB00016355716 PEPMASS=291.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C12H16N2O5/c1-19-10-4-7(2-3-9(10)15)6-14-8(12(17)18)5-11(13)16/h2-4,8,14-15H,5-6H2,1H3,(H2,13,16)(H,17,18) INCHIAUX=GTBRYNROZIKISF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355716 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355716 SCANS=12689 50.208359 13663.354492 50.246281 15263.135742 52.130081 14715.513672 54.079361 15712.088867 58.660461 14269.114258 64.302483 15269.708984 65.802834 17418.445312 71.375191 17102.042969 74.620956 17102.759766 74.955292 17617.671875 90.976959 27528.220703 92.551941 59208.300781 96.006111 18812.677734 96.386902 17921.412109 109.0373 21769.960938 110.021881 97155.585938 120.081146 26840.453125 120.989967 31483.851562 129.446136 22013.796875 137.059631 3998669.75 138.016068 1042661.75 155.016647 67639.382812 155.042587 10311293.0 159.041519 3027525.75 160.112289 41966.140625 164.839691 17623.460938 174.471298 22915.857422 177.05307 22175.130859 189.049942 21357.914062 193.930252 21714.703125 202.083084 118856.5 222.678009 20595.097656 232.05751 275231.59375 250.17691 23446.75 286.863098 18412.986328 291.094727 2439055.75 291.181824 30816.054688 291.214111 61120.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016355717 PEPMASS=270.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C12H15NO6/c1-19-10-4-7(2-3-9(10)14)6-13-8(12(17)18)5-11(15)16/h2-4,8,13-14H,5-6H2,1H3,(H,15,16)(H,17,18) INCHIAUX=STDBPKWKZBRBCI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355717 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355717 SCANS=12690 51.02388 4642.293457 68.499023 3721.051514 70.174049 3622.492676 74.024429 24361.714844 75.457802 3700.397461 88.039864 54202.957031 90.977119 10020.698242 92.551559 22008.304688 92.981308 4479.859375 94.041847 15835.932617 106.576248 3839.95459 107.049713 5632.147461 116.034348 68217.132812 121.065163 8201.873047 122.036308 56565.605469 127.765297 4149.842773 134.034424 10557.198242 134.044769 349733.71875 134.055328 6315.732422 134.06839 16062.611328 137.012985 6557.793945 137.037476 37848.804688 137.059647 6072202.5 137.081696 36487.445312 137.093475 6070.26123 137.100266 7673.743164 158.917709 5055.398438 159.041687 16981.021484 160.968338 5643.816406 216.756409 4583.058105 224.237213 24553.701172 270.07196 9056.199219 270.122009 7650.022949 270.186554 4365.077148 270.243988 21903.050781 270.280151 10417.674805 270.315247 53214.097656 END IONS BEGIN IONS TITLE=CCMSLIB00016355718 PEPMASS=284.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO6/c1-20-11-6-8(2-4-10(11)15)7-14-9(13(18)19)3-5-12(16)17/h2,4,6,9,14-15H,3,5,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=AASMLLDKMITLRF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:945 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355718 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355718 SCANS=12691 51.023911 2430.139404 51.494091 2388.212402 57.75071 2072.464844 60.045189 3885.354492 76.059219 2647.499023 88.039848 143944.140625 92.551857 5672.22998 94.042023 7557.702148 102.055328 412245.125 120.011421 5262.021484 121.064827 5499.894531 122.036247 28933.386719 127.238876 3052.478516 130.049911 16929.808594 137.037445 18707.623047 137.059616 2666306.0 137.081711 14954.348633 145.670334 2841.923584 148.031235 3453.566406 148.043594 50720.167969 148.060257 1139225.75 148.0961 8093.172852 238.157593 6383.344238 284.094238 26230.197266 284.164062 10033.282227 284.257599 7385.793945 284.298523 3755.863037 284.330719 52812.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016355719 PEPMASS=284.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO6/c1-20-11-6-8(2-4-10(11)15)7-14-9(13(18)19)3-5-12(16)17/h2,4,6,9,14-15H,3,5,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=AASMLLDKMITLRF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355719 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355719 SCANS=12692 51.024029 9947.941406 54.184669 7807.879395 56.050751 10623.191406 56.79628 8223.016602 70.965927 8929.734375 84.039803 14783.368164 84.044983 478831.65625 84.050201 13799.581055 90.976967 30944.662109 92.55101 19773.808594 94.042053 32079.041016 94.441383 9882.109375 102.055321 618111.875 102.062447 15354.276367 110.891693 9636.635742 122.036499 88854.859375 130.049866 1677780.625 131.033371 14996.03418 131.053665 13156.446289 137.03743 80459.984375 137.059616 13031620.0 137.07692 55578.589844 137.081665 83101.054688 137.093491 13844.585938 137.100586 17185.576172 138.062973 93381.070312 147.075836 35083.621094 148.035553 47197.722656 148.041397 31625.486328 148.060257 6777595.5 148.084335 39055.738281 148.291229 10599.019531 197.498642 9843.464844 284.16333 11137.839844 284.330261 27782.373047 END IONS BEGIN IONS TITLE=CCMSLIB00016355720 PEPMASS=306.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(=O)O)C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO6/c1-20-11-6-8(2-4-10(11)15)7-14-9(13(18)19)3-5-12(16)17/h2,4,6,9,14-15H,3,5,7H2,1H3,(H,16,17)(H,18,19) INCHIAUX=AASMLLDKMITLRF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1305 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355720 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355720 SCANS=12693 65.574883 3780.205811 92.547989 4904.911133 92.553253 15224.110352 98.386391 4501.374023 99.145142 3623.824463 99.453613 3804.397705 107.502274 4380.892578 110.071274 5994.964844 122.036217 10621.563477 124.086922 8785.841797 137.059631 1487085.25 137.081299 9983.751953 138.062958 9645.03125 147.041306 8756.147461 151.047867 7184.567383 151.075317 17465.791016 152.031723 360957.03125 152.050018 7198.794434 156.07663 18414.302734 159.041519 1704034.75 159.068588 10936.833008 160.04538 7133.154785 162.049973 14365.171875 164.031784 14698.175781 169.058304 7273.692871 170.042221 504813.1875 170.057404 10564.660156 170.09166 47903.554688 177.051926 17161.980469 200.068192 11724.014648 245.523834 5292.632324 260.235687 4849.273438 288.083618 460496.1875 306.094055 173423.96875 306.146027 6992.166016 306.241302 11337.535156 306.276886 7756.28418 END IONS BEGIN IONS TITLE=CCMSLIB00016355721 PEPMASS=283.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C13H18N2O5/c1-20-11-6-8(2-4-10(11)16)7-15-9(13(18)19)3-5-12(14)17/h2,4,6,9,15-16H,3,5,7H2,1H3,(H2,14,17)(H,18,19) INCHIAUX=DPCNNELZDGALHH-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355721 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355721 SCANS=12694 54.529789 47863.578125 54.90078 54384.035156 84.044952 2643494.75 91.05442 58715.796875 91.138741 61103.796875 92.548897 153714.734375 92.55455 145242.34375 96.875267 57138.03125 101.071289 1277096.625 102.055313 81676.578125 122.036392 346708.09375 130.029984 152020.46875 130.049866 28068200.0 137.031784 97255.0 137.037628 297217.875 137.059586 49195656.0 137.081696 268957.5625 147.051727 310619.03125 147.076263 48264780.0 147.10817 96432.6875 147.11348 110976.765625 219.38002 55940.832031 220.074692 326829.5 246.173386 65458.035156 283.128021 363220.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016355722 PEPMASS=283.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C13H18N2O5/c1-20-11-6-8(2-4-10(11)16)7-15-9(13(18)19)3-5-12(14)17/h2,4,6,9,15-16H,3,5,7H2,1H3,(H2,14,17)(H,18,19) INCHIAUX=DPCNNELZDGALHH-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355722 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355722 SCANS=12695 59.061161 2100.197998 60.045189 5490.608398 65.206299 2027.811646 66.483757 1987.63623 68.100014 2339.365479 71.111504 2091.145508 86.077843 2196.127441 87.050507 3211.230225 87.055794 63416.804688 87.06086 4475.028809 88.022072 3366.672363 88.039757 38263.734375 92.551064 3274.226318 102.055321 261084.359375 113.023087 4171.819824 121.122414 3118.688232 122.036392 8801.392578 130.049759 74081.453125 130.087067 2961.075195 137.05957 998549.0625 137.087463 3507.135986 138.062698 16591.371094 145.133133 2669.42334 146.063522 4386.572754 146.085175 5079.624512 146.11647 2843.364502 147.035843 4494.04834 147.076233 1166159.375 147.100189 5690.404785 147.111664 5148.006836 147.122147 3144.733398 148.060303 24206.548828 152.068283 12143.604492 159.081177 10850.137695 160.084244 7102.041992 160.10144 14222.007812 242.202301 2356.771484 244.131485 3485.219482 277.251221 2327.178711 283.141937 7854.02002 END IONS BEGIN IONS TITLE=CCMSLIB00016355723 PEPMASS=283.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C13H18N2O5/c1-20-11-6-8(2-4-10(11)16)7-15-9(13(18)19)3-5-12(14)17/h2,4,6,9,15-16H,3,5,7H2,1H3,(H2,14,17)(H,18,19) INCHIAUX=DPCNNELZDGALHH-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355723 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355723 SCANS=12696 59.06126 2586.461914 60.045361 6183.665039 73.326729 2249.444336 87.050323 5793.84082 87.05584 151632.671875 88.03981 85779.867188 92.550774 8484.893555 92.556107 2722.702637 94.041946 6650.780273 98.024101 4217.670898 102.055344 593404.625 113.023582 10887.90332 122.036583 15851.298828 130.049896 176065.921875 137.037811 13068.177734 137.059631 2226904.0 137.081985 14931.930664 138.063065 8887.973633 147.052139 15007.999023 147.076309 2603897.25 147.101166 16186.382812 147.11377 3956.455811 148.06041 56330.632812 172.144257 2698.66626 243.102097 2706.363037 283.127655 3542.94873 283.218048 5045.776855 END IONS BEGIN IONS TITLE=CCMSLIB00016355724 PEPMASS=305.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCC(N)=O)C(=O)O)ccc1O INCHI=InChI=1S/C13H18N2O5/c1-20-11-6-8(2-4-10(11)16)7-15-9(13(18)19)3-5-12(14)17/h2,4,6,9,15-16H,3,5,7H2,1H3,(H2,14,17)(H,18,19) INCHIAUX=DPCNNELZDGALHH-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355724 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355724 SCANS=12697 58.734669 33518.96875 59.431961 31508.248047 66.10128 29419.195312 72.723984 36765.535156 81.019112 48010.398438 92.552696 101074.5 94.041588 40756.960938 114.005638 36524.085938 122.036331 79182.265625 124.037033 390725.96875 137.059601 10513569.0 144.018143 39652.417969 147.040985 58020.457031 151.047714 10901863.0 152.031693 6204588.0 157.108353 35242.992188 159.041504 5012512.0 164.031143 63277.207031 168.502579 37952.949219 169.058197 11400634.0 170.041733 38010.746094 177.0522 58228.195312 189.510269 45827.230469 243.110245 112334.695312 287.099823 6523606.5 288.083801 2170834.75 305.110291 3622887.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355725 PEPMASS=212.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-15-9-4-7(2-3-8(9)12)5-11-6-10(13)14/h2-4,11-12H,5-6H2,1H3,(H,13,14) INCHIAUX=LHDJZEAQNVRLBV-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355725 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355725 SCANS=12698 51.023998 14136.938477 51.928989 8160.811035 53.86525 11314.063477 64.546593 10858.204102 66.04734 13767.50293 68.841637 10164.792969 69.739227 13860.094727 71.983223 10756.263672 76.040024 99006.53125 77.03952 19704.021484 83.060989 144453.59375 86.097054 42953.367188 92.549507 26867.787109 94.041801 124411.21875 95.060806 132577.625 107.049606 25751.931641 110.071564 528854.625 110.079224 16968.074219 111.988419 13500.063477 112.086983 68549.632812 122.036346 390520.90625 122.044823 25802.470703 136.291153 14035.820312 137.018951 32120.710938 137.037643 148266.6875 137.042496 142567.875 137.059647 27334272.0 137.081863 179772.9375 137.094238 48749.347656 137.106705 24743.494141 156.076599 247997.546875 166.133774 2056536.75 168.149109 98979.46875 212.13913 1203392.0 212.237305 21421.404297 END IONS BEGIN IONS TITLE=CCMSLIB00016355726 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H22N2O5/c1-9(2)14(15(20)21)17-13(19)8-16-7-10-4-5-11(18)12(6-10)22-3/h4-6,9,14,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=SUQQHSXNVFWYHY-AWEZNQCLSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355726 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355726 SCANS=12699 51.024132 321906.84375 51.464439 179703.3125 51.712051 165992.765625 55.055328 276589.5 55.679161 190033.53125 58.509762 180272.125 66.047417 186188.25 68.107201 228576.1875 72.077278 297602.34375 72.081459 11935747.0 72.085587 427331.0 76.03334 214376.90625 85.19043 213359.296875 87.240623 216601.546875 92.550941 680619.25 94.041847 750733.5 118.086403 48772560.0 119.95224 229667.40625 122.036453 3192461.5 129.082138 712041.4375 129.102234 99531120.0 129.12207 645533.0625 136.290527 392874.1875 137.013229 388082.21875 137.037552 2036152.625 137.042511 1707153.0 137.059601 330208000.0 137.08165 2014392.0 137.099823 382951.0625 151.942703 242602.828125 157.097031 19373726.0 157.107269 487613.03125 175.076004 1188126.375 175.082352 882125.0625 175.107544 154753472.0 175.132751 853823.75 175.139069 1170807.0 309.058105 235952.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016355727 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H22N2O5/c1-9(2)14(15(20)21)17-13(19)8-16-7-10-4-5-11(18)12(6-10)22-3/h4-6,9,14,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=SUQQHSXNVFWYHY-AWEZNQCLSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355727 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355727 SCANS=12700 51.02396 17706.146484 55.055168 32980.792969 65.895714 15729.834961 66.047401 29851.59375 67.440277 14672.517578 72.081497 1538290.625 77.03949 15197.390625 79.054817 25494.402344 90.046471 16651.152344 92.549629 53900.539062 94.041527 124405.71875 107.049927 24625.746094 118.068687 94437.078125 118.086449 6550137.0 118.103653 42781.992188 122.036507 414596.90625 122.044746 33098.371094 129.064545 23709.119141 129.082001 98668.421875 129.102295 14080882.0 129.122162 101176.367188 137.018356 56320.09375 137.037338 274997.09375 137.059662 45840076.0 137.07663 270771.375 137.081543 281761.53125 137.087967 135848.265625 137.094223 63355.398438 137.10701 54175.574219 157.097061 2630285.0 157.106812 54182.335938 175.048187 27649.173828 175.066605 38914.6875 175.075912 143788.96875 175.082184 83970.304688 175.10762 21117024.0 175.132706 156456.171875 175.139038 168757.5 175.14798 59284.519531 175.157104 32289.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016355728 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H22N2O5/c1-9(2)14(15(20)21)17-13(19)8-16-7-10-4-5-11(18)12(6-10)22-3/h4-6,9,14,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=SUQQHSXNVFWYHY-AWEZNQCLSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:741 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355728 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355728 SCANS=12701 51.02388 47183.441406 58.061298 34445.1875 65.567787 31956.441406 66.047287 32057.261719 72.081512 1709844.0 72.085617 70445.507812 87.665703 41364.78125 90.95565 38216.59375 92.552132 129307.59375 94.041817 160223.546875 107.840431 41433.488281 113.084396 40871.921875 118.086449 6879385.5 122.036583 439075.28125 129.102295 15250697.0 136.29483 43958.460938 137.031158 145175.140625 137.059662 52264588.0 137.081436 306546.3125 137.100327 64986.722656 157.097092 2922276.75 175.075943 177878.671875 175.082397 120884.890625 175.10762 25320576.0 175.138947 186567.65625 185.33725 53007.648438 234.930786 39190.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016355729 PEPMASS=333.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H22N2O5/c1-9(2)14(15(20)21)17-13(19)8-16-7-10-4-5-11(18)12(6-10)22-3/h4-6,9,14,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=SUQQHSXNVFWYHY-AWEZNQCLSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355729 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355729 SCANS=12702 55.293072 8509.870117 74.681587 8906.099609 84.284012 9551.541992 92.553169 19488.496094 94.063454 18877.40625 98.021683 358590.25 111.459023 12061.361328 122.036469 12311.993164 136.075241 15650.087891 137.059616 3632935.0 138.062729 16538.724609 140.068375 62986.636719 141.249344 11945.720703 144.93573 14098.146484 159.041504 5218712.5 159.068558 30065.138672 171.409454 12530.047852 177.052475 38487.25 196.09671 23625.574219 197.031021 19202.748047 197.052002 106794.875 197.059479 92974.296875 197.089539 14337570.0 197.119385 59460.175781 197.127518 101263.203125 200.068283 31085.847656 215.09964 51991.765625 234.073364 272646.90625 238.116623 44663.375 301.103851 13744.595703 333.100586 16800.677734 333.141571 380452.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016355730 PEPMASS=333.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H22N2O5/c1-9(2)14(15(20)21)17-13(19)8-16-7-10-4-5-11(18)12(6-10)22-3/h4-6,9,14,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=SUQQHSXNVFWYHY-AWEZNQCLSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355730 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355730 SCANS=12703 56.617569 2346.960938 76.893372 2577.416748 81.190491 2804.105713 87.13575 2851.574219 92.551132 4133.075195 94.063309 5872.401367 96.137619 2881.878906 98.021713 124773.664062 99.182457 2972.109375 105.343086 2703.294678 122.036346 9440.126953 137.059631 1273198.5 140.068726 26457.410156 144.567078 3262.719727 146.393204 2901.238281 159.014008 10671.245117 159.041534 1759263.5 177.05217 10967.857422 188.069305 9075.492188 197.041641 11595.339844 197.052246 39074.445312 197.059784 38165.160156 197.089569 4944275.0 197.127792 31818.400391 197.138336 11485.790039 200.068283 13252.042969 207.931396 3173.504639 215.10112 15419.041016 216.393585 3261.710938 233.839478 3259.385498 234.073441 106779.734375 238.116745 16844.712891 275.17514 3508.560303 294.072327 3600.435791 333.101562 3433.448975 333.141846 132597.328125 333.182709 4575.952637 END IONS BEGIN IONS TITLE=CCMSLIB00016355731 PEPMASS=333.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCC(=O)N[C@H](C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C15H22N2O5/c1-9(2)14(15(20)21)17-13(19)8-16-7-10-4-5-11(18)12(6-10)22-3/h4-6,9,14,16,18H,7-8H2,1-3H3,(H,17,19)(H,20,21)/t14-/m0/s1 INCHIAUX=SUQQHSXNVFWYHY-AWEZNQCLSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355731 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355731 SCANS=12704 52.733639 4781.263672 54.257462 4421.264648 54.501499 4392.903809 72.486816 4208.908691 77.074287 5705.400879 94.063522 6541.082031 98.021744 139907.109375 101.774223 5587.910156 115.63166 6490.564453 118.648422 5287.841309 122.036171 6703.328613 124.390152 4908.426758 137.059616 1295636.375 140.067795 24531.408203 159.041504 1750570.125 177.052277 17728.175781 183.685883 5520.087402 188.067902 8039.087402 197.052109 37131.746094 197.089523 4928720.0 197.118546 19443.521484 197.12764 34129.199219 197.1604 7818.90625 200.068466 15916.385742 215.099319 18045.136719 234.073288 92254.273438 238.116226 18135.621094 307.487183 5706.706055 314.661224 7435.692871 333.14151 136691.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016355732 PEPMASS=292.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2cnc[nH]2)C(=O)O)ccc1O INCHI=InChI=1S/C14H17N3O4/c1-21-13-4-9(2-3-12(13)18)6-16-11(14(19)20)5-10-7-15-8-17-10/h2-4,7-8,11,16,18H,5-6H2,1H3,(H,15,17)(H,19,20) INCHIAUX=WPUSCJXILZQPKX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355732 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355732 SCANS=12705 72.794594 35135.511719 75.383667 30784.609375 82.053558 167269.078125 82.983612 35890.355469 83.061043 160478.8125 92.554268 91848.203125 93.045311 93403.429688 94.041611 73307.03125 95.060829 482257.40625 110.071587 12766049.0 122.036331 299728.21875 124.956177 34498.042969 137.018768 60385.714844 137.03775 211934.671875 137.059677 35947792.0 137.094376 55639.109375 137.10643 62015.726562 137.779724 36560.191406 139.049911 39217.097656 155.380356 41155.738281 156.027206 85188.265625 156.050156 379878.84375 156.05545 302856.6875 156.076736 53697520.0 156.097443 279299.03125 156.103653 352370.53125 156.118835 83864.703125 156.133789 86566.523438 160.034485 142386.28125 161.037399 227316.390625 292.128448 532978.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355733 PEPMASS=292.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2cnc[nH]2)C(=O)O)ccc1O INCHI=InChI=1S/C14H17N3O4/c1-21-13-4-9(2-3-12(13)18)6-16-11(14(19)20)5-10-7-15-8-17-10/h2-4,7-8,11,16,18H,5-6H2,1H3,(H,15,17)(H,19,20) INCHIAUX=WPUSCJXILZQPKX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355733 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355733 SCANS=12706 53.423641 2594.075439 60.056549 3609.138672 63.02335 2454.362305 82.053513 4086.778564 88.040092 3810.86377 92.552818 3653.612549 94.887268 2387.402832 95.06076 15371.783203 100.183098 2094.030273 110.063789 6351.054199 110.071602 301912.0 116.071083 6860.841797 118.086479 194983.3125 118.098839 3404.893311 122.03624 7174.136719 130.097595 3207.067627 137.059677 905922.75 138.052795 3516.177734 138.063553 5268.393066 139.055695 3159.628418 155.079041 13689.128906 156.027145 3684.55957 156.050293 7404.366211 156.076706 1296658.625 158.092316 4353.628418 159.041443 24261.455078 160.044846 24788.216797 162.056839 2746.351562 175.118881 135450.359375 175.134491 5994.479492 189.136978 2642.553223 246.220306 3530.308594 260.168335 2672.52002 260.325043 3027.514893 274.300568 2254.770752 292.127319 14996.922852 292.194366 17216.447266 292.225861 12961.901367 292.256744 4247.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016355734 PEPMASS=314.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2cnc[nH]2)C(=O)O)ccc1O INCHI=InChI=1S/C14H17N3O4/c1-21-13-4-9(2-3-12(13)18)6-16-11(14(19)20)5-10-7-15-8-17-10/h2-4,7-8,11,16,18H,5-6H2,1H3,(H,15,17)(H,19,20) INCHIAUX=WPUSCJXILZQPKX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355734 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355734 SCANS=12707 53.878521 21806.449219 63.774052 29863.417969 68.923592 28962.128906 92.552116 57455.972656 94.623703 29038.220703 117.042686 299835.46875 122.036369 59278.617188 130.08905 28190.689453 132.053436 444119.65625 133.027161 51713.160156 133.037247 1078110.5 133.060883 209723.9375 134.068802 133840.8125 137.059616 4930441.0 147.932739 33677.210938 159.041534 2740232.5 160.04837 90160.601562 177.050842 95120.6875 178.026184 204849.15625 178.03273 133483.0 178.058563 26649306.0 178.084427 168522.875 178.090698 186478.796875 178.100327 65399.34375 188.792648 29762.076172 198.603973 31739.894531 232.057983 67144.90625 252.109207 41225.550781 268.106506 33703.988281 270.122162 95756.875 284.739929 35836.15625 296.101105 94497.09375 314.110626 8687771.0 314.186279 50371.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355735 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_vanillin (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)ccc1O INCHI=InChI=1S/C12H15NO3S/c1-16-11-6-8(2-3-10(11)14)7-13-9-4-5-17-12(9)15/h2-3,6,9,13-14H,4-5,7H2,1H3/t9-/m0/s1 INCHIAUX=UDZQRCRNLODWOK-VIFPVBQESA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355735 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355735 SCANS=12708 51.02396 272130.28125 52.088371 88197.023438 56.050541 95514.875 66.04718 225748.265625 69.697372 98112.59375 72.081497 2442819.0 90.037849 1243415.875 91.054901 197466.71875 92.552521 138845.0 94.041702 1628551.0 107.049561 198782.265625 118.032242 1812635.25 118.086388 7131104.0 122.02739 209718.09375 122.036377 4644791.0 136.283127 150244.484375 137.007599 166099.203125 137.018524 482936.3125 137.031097 701833.6875 137.037491 2004809.875 137.059631 337767200.0 137.076797 1607578.75 137.081726 2151053.5 137.087891 764157.5625 137.09436 444494.09375 137.106659 344940.625 137.224503 132658.78125 254.211319 260348.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016355736 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_vanillin (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)ccc1O INCHI=InChI=1S/C12H15NO3S/c1-16-11-6-8(2-3-10(11)14)7-13-9-4-5-17-12(9)15/h2-3,6,9,13-14H,4-5,7H2,1H3/t9-/m0/s1 INCHIAUX=UDZQRCRNLODWOK-VIFPVBQESA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355736 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355736 SCANS=12709 51.022049 28891.851562 51.02417 70104.203125 53.59296 24896.138672 55.01894 28109.486328 55.055019 64933.234375 65.039482 35974.550781 66.047333 44649.1875 72.081467 2097734.75 72.08564 61502.140625 72.837471 23950.689453 77.039124 28719.109375 94.04142 174578.90625 99.142326 26263.568359 118.086403 8066028.0 122.036308 540519.0625 133.830658 28018.072266 136.294922 35128.433594 137.01268 58486.074219 137.024902 89795.875 137.037582 443314.46875 137.042343 334001.03125 137.059586 75453840.0 137.076767 422774.125 137.081818 483920.875 137.087936 205565.40625 137.093353 65739.234375 137.100464 84526.171875 137.111969 38772.574219 254.189682 70234.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016355737 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_vanillin (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)ccc1O INCHI=InChI=1S/C12H15NO3S/c1-16-11-6-8(2-3-10(11)14)7-13-9-4-5-17-12(9)15/h2-3,6,9,13-14H,4-5,7H2,1H3/t9-/m0/s1 INCHIAUX=UDZQRCRNLODWOK-VIFPVBQESA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355737 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355737 SCANS=12710 51.02409 41337.351562 58.339211 21669.480469 65.039452 22627.126953 66.047203 70714.1875 66.565071 20265.626953 72.081528 176002.21875 74.483147 22242.863281 77.039238 37420.738281 79.054649 29315.591797 81.070587 28931.322266 81.714897 21901.322266 84.08844 21134.830078 90.037804 295880.90625 91.054977 30876.542969 92.552597 50688.507812 94.041656 281256.46875 107.049316 36183.953125 118.032211 408683.3125 118.086403 541595.0625 122.0364 958872.1875 123.072067 26835.544922 137.01387 56181.976562 137.018326 31968.533203 137.037521 420533.8125 137.059692 64883188.0 137.076813 330089.53125 137.08165 363223.5 137.100372 63273.089844 180.156921 25834.314453 215.270355 32529.830078 254.190277 70448.164062 267.29953 25775.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016355738 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_vanillin (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@H]2CCSC2=O)ccc1O INCHI=InChI=1S/C12H15NO3S/c1-16-11-6-8(2-3-10(11)14)7-13-9-4-5-17-12(9)15/h2-3,6,9,13-14H,4-5,7H2,1H3/t9-/m0/s1 INCHIAUX=UDZQRCRNLODWOK-VIFPVBQESA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:4688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355738 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355738 SCANS=12711 64.441719 1866.780762 65.69445 1598.569214 88.546097 1742.318848 91.054718 5784.894531 92.552322 3852.954834 104.036034 1937.934204 105.070099 5488.40332 118.085854 2035.070679 121.064987 3393.145996 128.070389 2963.491211 133.616684 1864.941528 137.059631 135438.5 137.068726 2238.698975 165.730133 1754.95105 208.205841 5408.805664 232.357162 1864.850586 254.138199 3204.632568 254.189438 91173.195312 254.211807 17542.763672 254.284241 18634.535156 END IONS BEGIN IONS TITLE=CCMSLIB00016355739 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C14H21NO4/c1-4-9(2)13(14(17)18)15-8-10-5-6-11(16)12(7-10)19-3/h5-7,9,13,15-16H,4,8H2,1-3H3,(H,17,18)/t9-,13-/m0/s1 INCHIAUX=WIFDSDINMHKNPR-ZANVPECISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355739 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355739 SCANS=12712 50.72015 171431.484375 51.024139 391686.71875 56.396431 159705.15625 58.35078 238551.6875 65.039391 258676.5625 69.070557 307398.65625 78.252533 265302.6875 86.097 31954222.0 91.079277 189570.5625 92.548279 434327.5 92.554123 553733.1875 94.031052 216685.109375 94.041588 1157635.25 104.052788 298981.0 122.036346 3459838.75 132.047546 1255133.25 132.081482 416199.375 132.101898 63656032.0 137.008606 204702.875 137.019012 637559.875 137.024948 532098.0 137.037506 2665433.0 137.059616 412938784.0 137.081635 2293843.75 137.088104 1174462.5 137.094131 600272.125 137.105652 462184.125 151.076233 281351.34375 225.571716 281049.84375 261.462769 233731.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016355740 PEPMASS=268.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C14H21NO4/c1-4-9(2)13(14(17)18)15-8-10-5-6-11(16)12(7-10)19-3/h5-7,9,13,15-16H,4,8H2,1-3H3,(H,17,18)/t9-,13-/m0/s1 INCHIAUX=WIFDSDINMHKNPR-ZANVPECISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1083 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355740 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355740 SCANS=12713 75.47052 93212.445312 86.097 7415456.5 92.554001 134376.59375 94.041779 258000.578125 95.67997 77467.570312 115.050423 123989.304688 122.036453 862047.125 132.076599 224591.75 132.080109 173057.53125 132.101898 17145842.0 137.037491 653947.5625 137.059616 104610960.0 137.081451 671153.625 137.10144 134814.59375 143.968353 80888.296875 158.668915 89294.664062 162.149719 115120.921875 200.787537 90622.25 210.570007 91279.546875 222.195023 296739.875 268.202026 217563.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016355741 PEPMASS=290.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NCc1ccc(O)c(OC)c1)C(=O)O INCHI=InChI=1S/C14H21NO4/c1-4-9(2)13(14(17)18)15-8-10-5-6-11(16)12(7-10)19-3/h5-7,9,13,15-16H,4,8H2,1-3H3,(H,17,18)/t9-,13-/m0/s1 INCHIAUX=WIFDSDINMHKNPR-ZANVPECISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355741 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355741 SCANS=12714 51.02404 2573.253662 69.07048 5572.946289 92.033653 14925.888672 92.550751 2743.417236 94.0327 5230.086426 94.415321 2113.257812 95.060501 3749.428711 100.299187 2008.425171 102.017143 3303.130859 105.070374 5321.858887 120.027992 8019.972168 120.080597 7817.59375 121.065712 3176.250977 122.027931 3299.693115 122.036201 13413.166016 133.032013 3618.444336 134.043625 8165.641113 137.037384 11610.301758 137.059601 1749406.75 137.081467 10035.269531 137.09935 5510.177734 138.062958 76468.9375 139.064713 94326.6875 140.067352 7039.871094 141.07074 2393.931641 152.053543 23915.404297 153.057083 19253.595703 154.057648 16809.558594 154.085861 6237.966309 154.133011 5325.998535 159.041351 5324.45459 166.086121 2991.081299 167.070114 2394.569092 168.076614 4313.279785 185.715866 2270.232422 203.318466 2136.469482 212.081009 9849.585938 214.746689 2455.781006 223.767792 2322.878418 230.092651 10320.197266 230.193222 4853.363281 242.249832 2419.883789 244.206345 11945.289062 272.099213 23871.050781 290.112396 9358.295898 290.179108 2855.064209 290.212555 48679.136719 290.287476 32863.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016355742 PEPMASS=283.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCCN)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N2O4/c1-20-13-8-10(5-6-12(13)17)9-16-11(14(18)19)4-2-3-7-15/h5-6,8,11,16-17H,2-4,7,9,15H2,1H3,(H,18,19) INCHIAUX=KCMIYFGYHKRTPI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355742 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355742 SCANS=12715 51.024231 9468.908203 56.050541 16428.019531 80.131172 9107.213867 84.081383 1096195.125 84.216919 9031.201172 92.550568 63123.546875 94.041763 26280.529297 101.107628 27943.488281 102.091766 9985.203125 122.036392 83369.773438 129.102203 232008.078125 130.066528 20305.380859 130.086304 3988944.0 137.013153 18350.810547 137.025421 21243.679688 137.037643 73617.09375 137.059647 12357997.0 137.081879 78170.726562 137.100418 18838.699219 147.074738 15932.171875 147.088394 62489.511719 147.093323 46514.871094 147.112686 7904375.0 147.132156 42225.695312 147.136963 54066.492188 283.164673 146147.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016355743 PEPMASS=305.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCCN)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N2O4/c1-20-13-8-10(5-6-12(13)17)9-16-11(14(18)19)4-2-3-7-15/h5-6,8,11,16-17H,2-4,7,9,15H2,1H3,(H,18,19) INCHIAUX=KCMIYFGYHKRTPI-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355743 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355743 SCANS=12716 50.512161 7504.98584 65.395317 8550.485352 89.129623 9839.130859 92.553413 32902.746094 102.485527 7751.824219 106.168266 9877.209961 110.413597 8491.772461 116.578751 8699.025391 120.003181 58285.484375 137.059601 1399853.625 150.052475 19989.626953 152.068024 71468.71875 159.041519 3931173.75 164.02919 563876.8125 169.08342 27611.273438 169.094559 1474859.125 173.136093 10778.855469 177.05217 39742.257812 200.068039 24495.650391 251.016098 9535.99707 305.070465 30881.408203 305.10968 9669.94043 305.146637 566505.0 309.272644 10862.030273 309.858795 10051.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016355744 PEPMASS=283.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N2O4/c1-20-13-8-10(5-6-12(13)17)9-16-7-3-2-4-11(15)14(18)19/h5-6,8,11,16-17H,2-4,7,9,15H2,1H3,(H,18,19) INCHIAUX=OWKSNSWVLCXAHX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355744 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355744 SCANS=12717 51.024231 9468.908203 56.050541 16428.019531 80.131172 9107.213867 84.081383 1096195.125 84.216919 9031.201172 92.550568 63123.546875 94.041763 26280.529297 101.107628 27943.488281 102.091766 9985.203125 122.036392 83369.773438 129.102203 232008.078125 130.066528 20305.380859 130.086304 3988944.0 137.013153 18350.810547 137.025421 21243.679688 137.037643 73617.09375 137.059647 12357997.0 137.081879 78170.726562 137.100418 18838.699219 147.074738 15932.171875 147.088394 62489.511719 147.093323 46514.871094 147.112686 7904375.0 147.132156 42225.695312 147.136963 54066.492188 283.164673 146147.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016355745 PEPMASS=305.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C14H22N2O4/c1-20-13-8-10(5-6-12(13)17)9-16-7-3-2-4-11(15)14(18)19/h5-6,8,11,16-17H,2-4,7,9,15H2,1H3,(H,18,19) INCHIAUX=OWKSNSWVLCXAHX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1456 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355745 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355745 SCANS=12718 50.512161 7504.98584 65.395317 8550.485352 89.129623 9839.130859 92.553413 32902.746094 102.485527 7751.824219 106.168266 9877.209961 110.413597 8491.772461 116.578751 8699.025391 120.003181 58285.484375 137.059601 1399853.625 150.052475 19989.626953 152.068024 71468.71875 159.041519 3931173.75 164.02919 563876.8125 169.08342 27611.273438 169.094559 1474859.125 173.136093 10778.855469 177.05217 39742.257812 200.068039 24495.650391 251.016098 9535.99707 305.070465 30881.408203 305.10968 9669.94043 305.146637 566505.0 309.272644 10862.030273 309.858795 10051.912109 END IONS BEGIN IONS TITLE=CCMSLIB00016355746 PEPMASS=286.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO4S/c1-18-12-7-9(3-4-11(12)15)8-14-10(13(16)17)5-6-19-2/h3-4,7,10,14-15H,5-6,8H2,1-2H3,(H,16,17)/t10-/m0/s1 INCHIAUX=LDCRKZDYQPNHTH-JTQLQIEISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355746 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355746 SCANS=12719 51.76487 312629.15625 56.050468 1308950.875 60.481049 274338.09375 66.047256 300842.25 73.011452 508461.59375 90.037727 35025856.0 92.550484 1462093.125 93.033287 290777.15625 94.041656 1158955.125 100.021881 7926052.0 100.028107 605616.1875 118.03228 24259914.0 122.036346 3893585.0 132.04776 26152066.0 133.031876 518974.3125 137.037537 3021085.75 137.059616 479237536.0 137.081848 3066042.25 137.105774 405280.59375 150.033447 1151930.625 150.058228 161463968.0 150.077637 609434.75 150.08342 1236597.125 158.493988 319364.6875 198.042328 304024.0625 199.330704 326020.78125 285.434326 335313.25 303.149994 350165.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016355747 PEPMASS=286.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO4S/c1-18-12-7-9(3-4-11(12)15)8-14-10(13(16)17)5-6-19-2/h3-4,7,10,14-15H,5-6,8H2,1-2H3,(H,16,17)/t10-/m0/s1 INCHIAUX=LDCRKZDYQPNHTH-JTQLQIEISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355747 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355747 SCANS=12720 56.05043 100150.242188 57.010109 40642.328125 73.011383 48711.367188 79.3106 57386.535156 83.059662 41496.675781 90.037697 1926812.875 92.550667 248739.328125 94.041283 65860.765625 100.021767 406932.0 103.972328 46882.605469 106.507294 44304.207031 118.032272 1278904.375 122.036453 235877.0625 132.047729 1568536.75 132.058121 55464.984375 137.059586 28362668.0 137.0811 170131.171875 142.230026 49964.5 150.058228 8799680.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355748 PEPMASS=286.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO4S/c1-18-12-7-9(3-4-11(12)15)8-14-10(13(16)17)5-6-19-2/h3-4,7,10,14-15H,5-6,8H2,1-2H3,(H,16,17)/t10-/m0/s1 INCHIAUX=LDCRKZDYQPNHTH-JTQLQIEISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355748 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355748 SCANS=12721 51.02388 570947.5 54.87085 564872.1875 56.05035 2653649.75 62.96703 604159.875 64.068863 568484.8125 66.047203 707915.125 73.011414 1452842.375 77.009933 656480.25 90.037758 80683720.0 91.054993 833568.0625 92.550537 2094254.125 94.041977 2447256.25 96.803101 713174.125 98.896713 778383.5625 100.02195 17655416.0 116.071228 1146389.25 118.032341 51427104.0 118.53949 663955.4375 122.03656 9429161.0 132.04776 59679336.0 137.018051 1069694.75 137.03743 6842312.5 137.059662 1023990208.0 137.076904 4340231.5 137.081726 6167327.0 139.323013 650344.3125 143.980148 784921.0625 150.033432 2088634.625 150.058273 300164128.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355749 PEPMASS=286.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO4S/c1-18-12-7-9(3-4-11(12)15)8-14-10(13(16)17)5-6-19-2/h3-4,7,10,14-15H,5-6,8H2,1-2H3,(H,16,17)/t10-/m0/s1 INCHIAUX=LDCRKZDYQPNHTH-JTQLQIEISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1546 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355749 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355749 SCANS=12722 53.113289 1824.238159 55.667709 2012.036621 56.050339 2738.527588 64.466599 2109.26416 66.89846 1835.133545 71.988403 1778.880737 89.445663 1820.599854 90.032509 3492.556885 90.037773 38709.175781 92.552727 13094.716797 100.021873 7424.528809 104.0532 20673.226562 111.044403 2068.644287 118.032333 26483.548828 121.064949 9382.368164 122.036247 5280.255859 132.047714 29795.845703 133.031631 17569.113281 137.059631 670650.6875 145.199615 2234.497314 150.058289 227152.265625 156.173676 2587.433838 231.24202 2185.007324 240.268997 17536.037109 251.201096 4113.078125 258.225708 7437.802246 286.155304 2578.817383 286.186432 4148.585449 286.220032 14311.839844 286.274231 19891.904297 286.310303 15229.088867 END IONS BEGIN IONS TITLE=CCMSLIB00016355750 PEPMASS=308.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_vanillin (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](CCSC)C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO4S/c1-18-12-7-9(3-4-11(12)15)8-14-10(13(16)17)5-6-19-2/h3-4,7,10,14-15H,5-6,8H2,1-2H3,(H,16,17)/t10-/m0/s1 INCHIAUX=LDCRKZDYQPNHTH-JTQLQIEISA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355750 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355750 SCANS=12723 54.130192 2414.586426 74.69294 2934.119629 109.017479 2632.56958 122.036461 4680.535156 124.036911 14438.5625 126.034714 4484.539551 132.080582 18322.787109 137.059601 631520.375 159.041489 850734.5625 159.068619 4794.005371 172.040024 173245.640625 177.052246 8814.174805 178.086182 10032.749023 200.068588 9402.121094 230.190933 3805.93335 276.195435 10353.724609 308.040131 4026.493896 308.092163 257106.75 308.221405 31082.59375 308.331635 11819.196289 END IONS BEGIN IONS TITLE=CCMSLIB00016355751 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_vanillin (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCN)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N2O4/c1-19-12-7-9(4-5-11(12)16)8-15-10(13(17)18)3-2-6-14/h4-5,7,10,15-16H,2-3,6,8,14H2,1H3,(H,17,18) INCHIAUX=SGVYAASLQICFOM-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355751 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355751 SCANS=12724 55.623581 1772.210083 57.115391 1855.594238 67.09819 1818.807739 70.062683 1822.61499 70.065933 20946.833984 73.524513 1813.026489 80.015762 1681.667358 81.070503 3196.158203 84.094208 1995.516357 86.970512 2306.855957 92.150528 2134.98999 92.552254 4141.697754 93.070343 6423.110352 95.086113 5067.73877 105.069939 2092.07959 107.085587 2550.579834 115.086884 48931.300781 116.070862 135946.171875 116.077423 1650.670654 119.085793 2830.144287 122.035728 4203.090332 133.061157 11903.338867 133.097137 250887.765625 137.059631 628569.6875 138.062943 8720.572266 145.100861 2756.091797 157.100647 2246.623047 159.116699 3767.27002 173.132172 2728.16333 187.147324 3026.667236 189.163559 4827.776367 199.148453 3855.472168 199.991577 11376.509766 200.994064 26173.121094 201.045334 2643.536377 201.387512 2119.685059 213.163239 3860.764893 228.269608 4620.855469 251.199844 2445.193848 268.98291 3669.280762 269.149902 21527.779297 269.22583 11500.273438 282.634857 2177.110107 291.27179 2026.887939 END IONS BEGIN IONS TITLE=CCMSLIB00016355752 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_vanillin (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCN)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N2O4/c1-19-12-7-9(4-5-11(12)16)8-15-10(13(17)18)3-2-6-14/h4-5,7,10,15-16H,2-3,6,8,14H2,1H3,(H,17,18) INCHIAUX=SGVYAASLQICFOM-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355752 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355752 SCANS=12725 66.047447 4356.540527 70.061996 8339.262695 70.06588 181375.5 90.977226 157241.234375 91.980583 37093.785156 92.549057 11649.481445 92.55481 7912.947266 94.041481 6492.45459 94.182587 4446.588867 115.086861 470880.46875 116.070847 1206027.875 116.079803 5676.783203 122.0364 27818.507812 133.076492 14804.487305 133.097198 2189133.0 133.113266 9477.15625 133.11824 14599.416992 137.037613 34249.921875 137.059677 5499246.0 137.081863 34905.507812 137.106613 8864.144531 138.06337 5375.276855 139.06572 5422.833496 154.606812 3765.091553 158.963821 52970.792969 159.967575 37608.554688 200.040848 15679.724609 201.044022 111897.914062 269.149353 228295.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355753 PEPMASS=291.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CCCN)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N2O4/c1-19-12-7-9(4-5-11(12)16)8-15-10(13(17)18)3-2-6-14/h4-5,7,10,15-16H,2-3,6,8,14H2,1H3,(H,17,18) INCHIAUX=SGVYAASLQICFOM-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355753 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355753 SCANS=12726 68.63398 2350.194824 68.697884 2458.248047 71.930634 2095.569336 74.167633 2509.096191 90.977173 3489.66333 92.551247 5883.882324 110.071678 2414.085205 117.178284 2406.170166 120.003387 4732.594727 130.431839 2255.848389 137.059616 175907.703125 137.068192 8542.491211 138.043915 3073.793945 138.05246 193210.109375 150.014008 3697.776367 155.043884 3905.628906 155.078979 516963.4375 155.487946 2454.404053 156.076965 3614.797363 159.04155 1033741.5625 160.111923 2514.102783 164.029236 9535.225586 177.023987 3273.59082 177.051971 9688.651367 200.067719 7601.984863 210.199554 2405.296631 217.034973 2240.054932 219.261978 2776.176758 222.940231 3356.902344 223.016876 8770.607422 223.053223 8532.927734 226.523544 2557.357422 263.00885 10558.066406 271.096619 2911.737305 273.119476 9791.604492 274.10498 19391.830078 291.098785 4575.385254 291.130768 76293.226562 291.215637 3374.391357 291.283966 4398.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016355754 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_vanillin (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N2O4/c1-19-12-7-9(4-5-11(12)16)8-15-6-2-3-10(14)13(17)18/h4-5,7,10,15-16H,2-3,6,8,14H2,1H3,(H,17,18) INCHIAUX=CVGNQNGHLDOTGT-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1562 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355754 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355754 SCANS=12727 55.623581 1772.210083 57.115391 1855.594238 67.09819 1818.807739 70.062683 1822.61499 70.065933 20946.833984 73.524513 1813.026489 80.015762 1681.667358 81.070503 3196.158203 84.094208 1995.516357 86.970512 2306.855957 92.150528 2134.98999 92.552254 4141.697754 93.070343 6423.110352 95.086113 5067.73877 105.069939 2092.07959 107.085587 2550.579834 115.086884 48931.300781 116.070862 135946.171875 116.077423 1650.670654 119.085793 2830.144287 122.035728 4203.090332 133.061157 11903.338867 133.097137 250887.765625 137.059631 628569.6875 138.062943 8720.572266 145.100861 2756.091797 157.100647 2246.623047 159.116699 3767.27002 173.132172 2728.16333 187.147324 3026.667236 189.163559 4827.776367 199.148453 3855.472168 199.991577 11376.509766 200.994064 26173.121094 201.045334 2643.536377 201.387512 2119.685059 213.163239 3860.764893 228.269608 4620.855469 251.199844 2445.193848 268.98291 3669.280762 269.149902 21527.779297 269.22583 11500.273438 282.634857 2177.110107 291.27179 2026.887939 END IONS BEGIN IONS TITLE=CCMSLIB00016355755 PEPMASS=269.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_vanillin (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N2O4/c1-19-12-7-9(4-5-11(12)16)8-15-6-2-3-10(14)13(17)18/h4-5,7,10,15-16H,2-3,6,8,14H2,1H3,(H,17,18) INCHIAUX=CVGNQNGHLDOTGT-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355755 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355755 SCANS=12728 66.047447 4356.540527 70.061996 8339.262695 70.06588 181375.5 90.977226 157241.234375 91.980583 37093.785156 92.549057 11649.481445 92.55481 7912.947266 94.041481 6492.45459 94.182587 4446.588867 115.086861 470880.46875 116.070847 1206027.875 116.079803 5676.783203 122.0364 27818.507812 133.076492 14804.487305 133.097198 2189133.0 133.113266 9477.15625 133.11824 14599.416992 137.037613 34249.921875 137.059677 5499246.0 137.081863 34905.507812 137.106613 8864.144531 138.06337 5375.276855 139.06572 5422.833496 154.606812 3765.091553 158.963821 52970.792969 159.967575 37608.554688 200.040848 15679.724609 201.044022 111897.914062 269.149353 228295.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355756 PEPMASS=291.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_vanillin (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNCCCC(N)C(=O)O)ccc1O INCHI=InChI=1S/C13H20N2O4/c1-19-12-7-9(4-5-11(12)16)8-15-6-2-3-10(14)13(17)18/h4-5,7,10,15-16H,2-3,6,8,14H2,1H3,(H,17,18) INCHIAUX=CVGNQNGHLDOTGT-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355756 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355756 SCANS=12729 68.63398 2350.194824 68.697884 2458.248047 71.930634 2095.569336 74.167633 2509.096191 90.977173 3489.66333 92.551247 5883.882324 110.071678 2414.085205 117.178284 2406.170166 120.003387 4732.594727 130.431839 2255.848389 137.059616 175907.703125 137.068192 8542.491211 138.043915 3073.793945 138.05246 193210.109375 150.014008 3697.776367 155.043884 3905.628906 155.078979 516963.4375 155.487946 2454.404053 156.076965 3614.797363 159.04155 1033741.5625 160.111923 2514.102783 164.029236 9535.225586 177.023987 3273.59082 177.051971 9688.651367 200.067719 7601.984863 210.199554 2405.296631 217.034973 2240.054932 219.261978 2776.176758 222.940231 3356.902344 223.016876 8770.607422 223.053223 8532.927734 226.523544 2557.357422 263.00885 10558.066406 271.096619 2911.737305 273.119476 9791.604492 274.10498 19391.830078 291.098785 4575.385254 291.130768 76293.226562 291.215637 3374.391357 291.283966 4398.600098 END IONS BEGIN IONS TITLE=CCMSLIB00016355757 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccccc2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO4/c1-22-16-10-13(7-8-15(16)19)11-18-14(17(20)21)9-12-5-3-2-4-6-12/h2-8,10,14,18-19H,9,11H2,1H3,(H,20,21) INCHIAUX=KXMDNACSXXUMSF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355757 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355757 SCANS=12730 51.02198 24759.482422 51.024181 70481.890625 52.15855 18798.988281 56.600651 19876.408203 62.396679 18568.740234 65.039597 35611.300781 67.395157 21733.982422 70.973137 21032.966797 75.406792 20070.863281 77.039413 50405.683594 79.054977 34998.386719 81.070663 109699.007812 82.35466 22062.023438 82.796066 20441.306641 82.801872 22080.097656 83.086166 30555.986328 84.081322 74870.070312 86.097237 25448.996094 91.054932 56237.089844 92.549042 48643.890625 92.554604 50264.269531 94.041313 129002.484375 97.101624 41053.722656 102.091667 247452.46875 103.054649 99456.53125 106.04882 52008.585938 107.049423 67103.5 110.739906 22625.205078 118.085793 29899.244141 120.057983 34252.796875 120.06321 73795.28125 120.080933 12205028.0 120.098984 80543.367188 122.036362 517346.4375 123.116989 80004.351562 128.071823 34331.316406 129.074417 25972.597656 130.086197 304473.09375 131.049149 401843.28125 137.011337 37935.101562 137.037506 323497.75 137.04245 249009.953125 137.059616 50950132.0 137.08168 284904.125 137.100662 57252.9375 137.105515 40632.890625 137.131775 37761.722656 138.063034 69668.601562 139.065369 42081.367188 148.074921 31113.068359 149.042496 47885.675781 149.059662 608321.1875 151.075882 24475.636719 166.056717 136084.078125 166.086105 18490984.0 166.109482 103612.664062 166.115005 133426.328125 224.236771 70775.320312 270.242798 164886.765625 302.198029 238800.859375 302.231903 42063.875 302.268555 387977.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016355758 PEPMASS=302.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccccc2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO4/c1-22-16-10-13(7-8-15(16)19)11-18-14(17(20)21)9-12-5-3-2-4-6-12/h2-8,10,14,18-19H,9,11H2,1H3,(H,20,21) INCHIAUX=KXMDNACSXXUMSF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1053 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355758 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355758 SCANS=12731 51.02401 88446.5625 54.409 50486.058594 67.30394 61410.933594 80.987778 63745.632812 91.054878 114008.5 92.552017 286439.125 94.041527 364774.25 103.054703 227803.140625 105.67585 82657.765625 107.049606 186312.578125 120.08094 24032582.0 122.036346 962168.5625 131.04921 661027.4375 137.018524 121982.765625 137.026031 75416.460938 137.037292 676975.875 137.059631 103617152.0 137.081299 644822.5625 144.327515 65665.882812 144.48024 72508.3125 149.059753 962390.375 166.056732 268668.875 166.086121 38679436.0 166.114975 281944.625 218.633957 72378.40625 324.200256 77707.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016355759 PEPMASS=324.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccccc2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO4/c1-22-16-10-13(7-8-15(16)19)11-18-14(17(20)21)9-12-5-3-2-4-6-12/h2-8,10,14,18-19H,9,11H2,1H3,(H,20,21) INCHIAUX=KXMDNACSXXUMSF-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355759 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355759 SCANS=12732 51.009201 9662.288086 51.414612 11224.754883 57.374531 10813.603516 57.922169 10896.017578 59.436352 11510.109375 64.286423 12444.130859 92.551117 46430.21875 122.036362 59251.035156 124.0867 48896.546875 125.275063 11066.604492 125.388557 15135.775391 137.059662 8176768.5 137.081009 46624.535156 137.08754 16493.671875 142.062759 116708.664062 142.677597 12659.222656 143.046707 45005.550781 144.017365 12400.081055 159.04155 9525399.0 159.068802 65797.640625 160.072647 24816.189453 168.076385 35158.726562 171.065018 21441.75 176.067764 18294.998047 177.052399 87355.585938 188.068085 2949776.25 200.067947 53197.351562 262.118958 30291.630859 278.259064 153554.25 280.273712 15556.664062 292.201233 25791.292969 306.107819 21562.304688 324.039154 21741.367188 324.120209 2861543.25 324.263489 133522.953125 324.363251 15771.47168 END IONS BEGIN IONS TITLE=CCMSLIB00016355760 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CCCC2C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO4/c1-18-12-7-9(4-5-11(12)15)8-14-6-2-3-10(14)13(16)17/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,16,17) INCHIAUX=YWURXASCTMUCRD-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355760 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355760 SCANS=12733 51.024151 689136.5625 55.512959 417520.5625 70.062019 934828.3125 70.065872 16068730.0 79.328506 338060.15625 92.550377 437507.65625 94.041786 1670668.75 116.053589 1923253.375 116.070847 274794048.0 122.036507 4563893.5 133.319962 519409.8125 137.037476 4321497.5 137.059662 650037440.0 137.081787 4022882.0 137.106735 600473.3125 252.122467 10041159.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355761 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN2CCCC2C(=O)O)ccc1O INCHI=InChI=1S/C13H17NO4/c1-18-12-7-9(4-5-11(12)15)8-14-6-2-3-10(14)13(16)17/h4-5,7,10,15H,2-3,6,8H2,1H3,(H,16,17) INCHIAUX=YWURXASCTMUCRD-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355761 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355761 SCANS=12734 52.75209 5744.487305 56.583698 7219.61377 61.308521 6953.112793 62.59544 6768.579102 62.800289 9412.542969 64.990097 7014.01123 65.040001 7662.513184 71.97879 11591.125 71.982826 441344.96875 74.204826 7353.587402 85.01899 71239.78125 86.015427 82356.445312 90.97718 67286.03125 92.047722 15421.446289 92.549454 19064.068359 92.554901 17063.058594 103.728661 9029.188477 104.992691 22897.287109 114.027733 8219.310547 116.053261 8750.966797 116.476662 8659.404297 136.036652 66324.539062 137.059647 987787.4375 138.052444 542304.6875 143.024185 50691.921875 144.020035 57188.335938 150.053085 9915.890625 159.04155 908398.9375 179.609329 8931.537109 188.962784 13331.617188 201.999313 14046.785156 202.97673 9837.737305 202.995667 10154.100586 246.109375 30657.740234 274.104706 1982514.125 274.183899 26401.875 274.252136 25301.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016355762 PEPMASS=242.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(CO)C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO5/c1-17-10-4-7(2-3-9(10)14)5-12-8(6-13)11(15)16/h2-4,8,12-14H,5-6H2,1H3,(H,15,16) INCHIAUX=UGNUUVGCXLGUCC-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355762 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355762 SCANS=12735 60.045189 18813.804688 60.103119 2013.632568 69.070557 5327.068848 83.049477 2817.351807 88.039833 8403.138672 90.977272 2566.636963 92.553741 2433.230469 94.04187 5090.454102 97.587921 2381.178223 106.050247 125062.820312 111.044403 25088.228516 122.036324 24415.4375 137.037506 17268.212891 137.059662 2713949.5 137.076797 16316.916992 137.081482 14268.222656 162.049362 2582.289062 196.206512 5194.65918 214.16217 9770.097656 242.155212 11026.741211 242.212143 16886.900391 242.247406 6305.713379 242.28389 43527.367188 END IONS BEGIN IONS TITLE=CCMSLIB00016355763 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)O)ccc1O INCHI=InChI=1S/C12H17NO5/c1-7(14)11(12(16)17)13-6-8-3-4-9(15)10(5-8)18-2/h3-5,7,11,13-15H,6H2,1-2H3,(H,16,17) INCHIAUX=LSWOOPLKVISVRD-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355763 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355763 SCANS=12736 51.024059 19615.658203 52.56488 18022.539062 55.824589 17093.316406 56.05035 93525.507812 65.039436 16295.271484 67.95649 14663.859375 74.06076 728342.8125 84.045067 22230.947266 91.054543 24291.234375 92.55442 40144.578125 94.041397 82240.460938 100.239433 16626.78125 102.048317 22197.710938 102.055313 806032.125 111.043983 20473.421875 120.065651 5624931.0 122.036369 271197.6875 122.365334 18110.431641 137.031143 78124.460938 137.059616 29634406.0 137.076797 170006.953125 137.081375 160996.234375 137.100403 18856.023438 137.105927 32687.220703 242.048325 18489.900391 247.52594 21777.238281 256.101196 21003.537109 256.298645 31199.759766 END IONS BEGIN IONS TITLE=CCMSLIB00016355764 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_vanillin (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)O)ccc1O INCHI=InChI=1S/C12H17NO5/c1-7(14)11(12(16)17)13-6-8-3-4-9(15)10(5-8)18-2/h3-5,7,11,13-15H,6H2,1-2H3,(H,16,17) INCHIAUX=LSWOOPLKVISVRD-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355764 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355764 SCANS=12737 50.079552 1791.331543 54.688702 2230.716553 56.69817 1955.668945 60.04525 53946.183594 61.017529 2215.777588 69.070648 9306.938477 72.08149 4534.775391 72.089149 2035.446777 81.034241 5906.34082 86.096848 2546.533936 91.054619 3192.976807 94.04187 7822.783691 99.563889 2555.320557 102.037613 105765.828125 102.055321 64815.335938 109.028908 2361.916016 111.044312 5794.632812 117.687302 2599.197021 118.086067 10335.678711 119.089981 5801.085938 120.047989 36206.179688 120.065681 553637.125 120.080406 16687.570312 120.089546 4820.958008 121.065063 24206.335938 122.036423 23128.654297 132.047714 2712.996094 137.006638 2688.160645 137.018097 3001.198242 137.037506 14546.199219 137.059631 2511955.5 137.081635 15542.001953 138.051758 2442.409424 138.062927 103360.125 138.073868 3810.362793 139.065063 134353.640625 141.127762 3024.114746 164.364929 2319.397461 210.221252 19296.953125 221.062927 3311.036865 228.177444 3345.798828 238.089508 9939.769531 239.148392 4406.434082 256.168427 18116.308594 256.192139 9550.068359 256.226715 50287.140625 256.263428 7921.554688 256.299347 100211.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016355765 PEPMASS=278.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)O)ccc1O INCHI=InChI=1S/C12H17NO5/c1-7(14)11(12(16)17)13-6-8-3-4-9(15)10(5-8)18-2/h3-5,7,11,13-15H,6H2,1-2H3,(H,16,17) INCHIAUX=LSWOOPLKVISVRD-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1236 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355765 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355765 SCANS=12738 51.66729 2227.238281 59.31958 2462.147949 62.937309 2400.901611 70.640327 2678.953613 85.018913 4774.785156 86.015266 5375.902344 92.021378 2604.349854 92.552628 3841.395996 97.014023 6480.155273 122.036537 7051.164062 124.036819 12076.339844 126.802513 2949.770752 134.993591 2828.981934 137.059586 945252.6875 139.140457 2744.50293 142.047379 318350.875 159.041473 834315.625 159.068588 5632.345703 172.243561 2820.306396 177.051437 10800.563477 200.068527 8542.655273 210.049881 203169.921875 222.129562 3654.783203 232.205063 6029.607422 234.073654 28360.828125 234.10965 3726.347412 260.089539 20070.318359 261.586761 2944.873779 278.099518 267522.09375 278.131836 5566.873047 278.210449 12822.722656 278.247742 8572.522461 END IONS BEGIN IONS TITLE=CCMSLIB00016355766 PEPMASS=341.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1O INCHI=InChI=1S/C19H20N2O4/c1-25-18-8-12(6-7-17(18)22)10-20-16(19(23)24)9-13-11-21-15-5-3-2-4-14(13)15/h2-8,11,16,20-22H,9-10H2,1H3,(H,23,24) INCHIAUX=DMVSNVWXVUEPNQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355766 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355766 SCANS=12739 58.888519 5156.932617 76.809357 6059.025879 81.654137 5687.604004 86.924973 6184.987793 89.737419 5374.63623 92.547791 6728.702148 92.55275 16159.703125 116.071083 7779.814941 118.065277 22429.794922 122.035957 29874.785156 124.411163 5330.794434 130.065018 97172.148438 132.080994 28498.408203 137.038208 18219.929688 137.059616 2928866.25 138.062836 29383.375 144.080688 71500.96875 146.0504 5357.15332 146.059937 386514.6875 159.091476 81390.25 170.060196 17937.558594 188.035172 29133.521484 188.043793 13353.849609 188.070435 3188965.25 188.105499 18551.085938 200.070465 14141.996094 205.09697 1171814.875 225.073135 7875.557617 226.076996 18281.326172 264.101562 31929.363281 274.811371 5865.500977 278.117432 17720.533203 295.318787 13571.891602 303.534729 7190.225586 316.868744 5979.294434 319.15564 6166.652832 324.122345 77170.484375 341.326813 40173.4375 341.396729 112268.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016355767 PEPMASS=363.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2c[nH]c3ccccc23)C(=O)O)ccc1O INCHI=InChI=1S/C19H20N2O4/c1-25-18-8-12(6-7-17(18)22)10-20-16(19(23)24)9-13-11-21-15-5-3-2-4-14(13)15/h2-8,11,16,20-22H,9-10H2,1H3,(H,23,24) INCHIAUX=DMVSNVWXVUEPNQ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1110 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355767 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355767 SCANS=12740 66.446251 10851.472656 67.898552 11040.894531 67.903107 11499.521484 72.435577 13678.095703 90.780632 13070.59082 92.547279 14362.095703 92.552711 42508.894531 96.00602 204235.3125 102.928429 12846.888672 110.49791 16422.253906 115.574333 11453.327148 118.303398 12200.514648 122.036011 17056.574219 137.059586 2775654.75 147.990097 12917.427734 150.838028 12062.245117 159.041519 3883307.0 159.068481 19330.908203 160.05014 15547.803711 171.065277 14148.771484 177.052216 49263.605469 181.073776 75317.421875 182.05748 475509.0 182.073593 21918.726562 188.068222 82307.25 200.067795 28811.892578 206.078796 90767.835938 210.052338 570533.0625 227.078796 3045829.0 232.057739 888643.25 250.067902 13909.594727 290.11496 32507.009766 301.13327 15013.935547 302.113281 14956.908203 318.108704 35307.652344 345.121033 24483.480469 346.104401 46293.542969 363.130951 2422445.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355768 PEPMASS=318.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)cc2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO5/c1-23-16-9-12(4-7-15(16)20)10-18-14(17(21)22)8-11-2-5-13(19)6-3-11/h2-7,9,14,18-20H,8,10H2,1H3,(H,21,22) INCHIAUX=ITCDWKBCOGCOSJ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:964 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355768 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355768 SCANS=12741 54.159721 1633.409302 54.48597 1605.570801 78.699722 1865.205078 79.974182 2597.380615 92.552322 3401.134033 94.123947 2055.121338 105.070267 2369.12207 119.049591 5590.906738 120.081078 3787.708008 122.036407 2773.563965 123.044037 13114.682617 123.080048 3110.61084 136.075623 83689.234375 137.059647 539985.3125 144.081223 5319.083984 147.043549 11257.396484 153.054794 5185.786621 165.043274 2168.284668 165.054535 126750.0625 166.086578 3420.452881 182.047928 9823.521484 182.067627 2497.83252 182.081024 200587.1875 208.057755 8669.328125 217.963165 2157.249023 236.84198 2351.020264 318.094269 11147.452148 318.244629 9294.561523 318.315948 12829.530273 END IONS BEGIN IONS TITLE=CCMSLIB00016355769 PEPMASS=318.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)cc2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO5/c1-23-16-9-12(4-7-15(16)20)10-18-14(17(21)22)8-11-2-5-13(19)6-3-11/h2-7,9,14,18-20H,8,10H2,1H3,(H,21,22) INCHIAUX=ITCDWKBCOGCOSJ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1172 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355769 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355769 SCANS=12742 51.02409 7664.612305 53.6273 5716.545898 55.018749 6918.918945 58.539249 7197.186523 60.086811 6470.483887 65.039711 10137.232422 69.723732 8592.402344 77.039436 16030.549805 85.019173 9617.28418 85.049438 6731.087402 85.699547 6672.105957 86.8526 6526.337402 91.054657 25687.564453 92.55101 13896.624023 94.041977 21699.353516 95.049629 10685.243164 105.582199 8381.164062 107.049751 13663.703125 117.835182 6318.770996 119.040947 8989.591797 119.049347 133903.90625 120.317177 7808.521484 121.065018 10964.928711 122.036217 114826.976562 123.044182 242271.40625 136.075668 1638852.0 137.019089 13074.356445 137.037582 64919.351562 137.059647 10399813.0 137.081741 64831.789062 147.043976 222092.9375 165.05455 2551158.75 182.048126 21981.439453 182.081085 3979915.25 220.356628 6835.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016355770 PEPMASS=340.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(Cc2ccc(O)cc2)C(=O)O)ccc1O INCHI=InChI=1S/C17H19NO5/c1-23-16-9-12(4-7-15(16)20)10-18-14(17(21)22)8-11-2-5-13(19)6-3-11/h2-7,9,14,18-20H,8,10H2,1H3,(H,21,22) INCHIAUX=ITCDWKBCOGCOSJ-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:1179 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355770 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355770 SCANS=12743 56.06292 1906.330811 65.161491 1959.378784 71.982697 13751.858398 78.141907 1978.135864 85.019051 31006.478516 86.015442 18052.228516 90.977051 10625.998047 92.549561 2864.189453 104.992317 2631.256592 109.452751 2269.746582 122.035767 2662.184082 137.059586 393484.375 146.173965 2302.303711 155.264313 2327.056641 158.05751 6303.397461 159.041489 601437.375 176.06752 3975.862061 177.05217 5308.022461 200.067993 5523.253906 203.233078 2531.581543 204.062897 185563.109375 221.890472 2525.187744 302.557739 2774.927734 340.115112 215357.515625 340.224121 3307.912109 340.320038 4277.068848 340.392822 8467.916016 END IONS BEGIN IONS TITLE=CCMSLIB00016355771 PEPMASS=254.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C13H19NO4/c1-8(2)12(13(16)17)14-7-9-4-5-10(15)11(6-9)18-3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17) INCHIAUX=QWUAGVFPCJPMRA-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355771 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355771 SCANS=12744 50.016491 52919.289062 51.024239 323596.78125 52.031811 46282.707031 52.163559 51210.867188 55.019009 72745.335938 56.050171 58758.921875 65.039673 195877.625 66.047409 206591.4375 72.081467 1164369.625 72.085487 59491.511719 77.039627 221293.640625 79.05484 152441.453125 81.070618 218990.5 83.086014 66879.453125 84.081139 121944.914062 90.032463 128532.15625 90.037758 1527547.75 91.054764 185294.953125 94.041656 1575672.0 95.049423 72944.429688 105.033478 118470.617188 107.04966 200427.203125 116.071182 109143.953125 118.032242 2589472.25 118.086327 3821473.75 122.028877 71642.398438 122.036331 4854614.0 128.07132 128826.914062 137.013336 321091.625 137.018066 279128.1875 137.031158 918252.125 137.037781 2250761.0 137.042496 2213342.5 137.05957 365046080.0 137.076736 1506931.0 137.081802 2335366.75 137.094254 543046.875 137.100037 301247.6875 137.11908 107042.070312 208.20578 477126.0 230.882614 85410.476562 254.2108 2117439.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355772 PEPMASS=254.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_vanillin (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)O)C(C)C)ccc1O INCHI=InChI=1S/C13H19NO4/c1-8(2)12(13(16)17)14-7-9-4-5-10(15)11(6-9)18-3/h4-6,8,12,14-15H,7H2,1-3H3,(H,16,17) INCHIAUX=QWUAGVFPCJPMRA-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch1_P1_C8.mzML:scan:436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355772 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355772 SCANS=12745 51.022049 32301.224609 51.024132 85014.140625 53.003361 18742.853516 61.44236 21673.697266 65.039452 40157.679688 66.047417 33441.640625 72.081467 202915.84375 79.054764 49138.085938 81.07058 26147.207031 90.037697 356899.59375 91.054764 56527.457031 92.548988 56666.113281 92.554352 58759.660156 94.041649 381220.25 107.049103 33655.617188 118.032211 594841.75 118.086258 557655.75 122.0364 1145170.75 135.043564 42088.34375 136.289932 43557.550781 137.014114 50849.585938 137.017975 70577.210938 137.03743 538987.875 137.042496 436270.84375 137.059647 84098128.0 137.081711 498394.75 137.088104 215623.140625 137.09407 110683.164062 137.835571 43629.484375 152.712265 31171.179688 254.189987 68178.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355773 PEPMASS=422.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCC(O)COP(=O)(O)O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C13H20N5O9P/c19-3-8-7(21)1-9(27-8)18-5-15-10-11(18)16-13(17-12(10)22)14-2-6(20)4-26-28(23,24)25/h5-9,19-21H,1-4H2,(H2,23,24,25)(H2,14,16,17,22)/t6?,7-,8+,9+/m0/s1 INCHIAUX=FVHWZIVURWVJKP-GSLILNRNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355773 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355773 SCANS=12746 52.717419 2400.61377 72.515282 3356.577393 72.756577 3049.992432 83.47715 3097.722168 92.550636 4058.217529 93.273491 2968.076904 102.034172 3553.286865 136.061768 34373.746094 143.806488 3176.668213 148.061646 79001.960938 148.072815 6166.970703 154.026123 11278.263672 162.077118 28447.380859 171.112717 26696.308594 174.077316 70731.117188 174.091522 5920.672363 175.060745 5597.04541 176.070694 6690.729492 192.087845 953503.4375 199.911331 3772.600586 210.098572 62209.585938 272.054474 76465.523438 281.564789 3420.04541 290.064484 1760259.375 290.131073 10683.389648 419.325623 4646.945312 422.104034 33855.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016355774 PEPMASS=422.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=c1[nH]c(NCC(O)COP(=O)(O)O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 INCHI=InChI=1S/C13H20N5O9P/c19-3-8-7(21)1-9(27-8)18-5-15-10-11(18)16-13(17-12(10)22)14-2-6(20)4-26-28(23,24)25/h5-9,19-21H,1-4H2,(H2,23,24,25)(H2,14,16,17,22)/t6?,7-,8+,9+/m0/s1 INCHIAUX=FVHWZIVURWVJKP-GSLILNRNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355774 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355774 SCANS=12747 50.65321 1941.977539 54.596809 1945.25 55.353809 1901.355347 64.774651 2001.136108 64.826469 2370.934326 67.38903 2525.633789 92.550987 18727.876953 96.50631 2741.259033 117.055 5181.54541 143.478134 2518.06665 164.056458 15654.358398 168.247559 2520.466309 171.112503 3324.972412 189.123947 5244.331543 190.072189 19873.808594 208.082764 413960.375 210.098953 5847.987793 226.092697 4905.835938 288.049286 10341.516602 306.059418 188105.9375 306.111664 3305.243164 379.88028 2651.615234 422.359619 3785.451904 END IONS BEGIN IONS TITLE=CCMSLIB00016355775 PEPMASS=308.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCC(O)COP(=O)(O)O INCHI=InChI=1S/C10H14NO8P/c12-6(5-19-20(16,17)18)4-11-9-7(10(14)15)2-1-3-8(9)13/h1-3,6,11-13H,4-5H2,(H,14,15)(H2,16,17,18) INCHIAUX=FQLNKWBTCDVZNE-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355775 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355775 SCANS=12748 60.805401 261019.890625 69.10762 235936.515625 71.7649 227400.859375 82.785042 245249.59375 85.354263 231450.890625 92.548042 291170.40625 92.553322 810582.25 98.984467 718835.4375 120.044632 414417.625 122.060112 2833795.75 131.04924 2127901.5 136.03923 1975535.375 146.049026 423695.21875 146.059937 4110375.0 148.03923 21227882.0 148.075333 2402202.75 150.054703 471056.1875 151.92868 302792.34375 154.04982 954379.875 155.010162 1102345.375 162.054794 2136702.25 164.070526 7844737.5 164.081223 177596.9375 166.035583 535303.6875 166.049789 25824100.0 166.086334 2354423.0 174.054886 39272772.0 192.06543 28294234.0 210.075912 34835628.0 254.021759 425621.3125 264.062195 626308.25 272.031342 9938986.0 290.042053 16067843.0 308.017151 539286.75 308.052582 11318733.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355776 PEPMASS=330.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NCC(O)COP(=O)(O)O INCHI=InChI=1S/C10H14NO8P/c12-6(5-19-20(16,17)18)4-11-9-7(10(14)15)2-1-3-8(9)13/h1-3,6,11-13H,4-5H2,(H,14,15)(H2,16,17,18) INCHIAUX=FQLNKWBTCDVZNE-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355776 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355776 SCANS=12749 54.485409 2925.427734 55.014351 2755.052002 92.554176 3909.172363 101.840309 2882.664307 110.06002 3905.033691 120.966278 79545.789062 139.738495 3657.357178 147.780151 3839.387939 148.039307 34382.210938 156.197327 3173.861816 162.055054 4579.578125 164.070114 19070.925781 166.049805 58591.359375 169.097198 17988.462891 171.076035 4711.311523 172.096542 6315.159668 174.016113 12420.542969 174.054733 6634.502441 176.992111 19270.199219 188.032089 29755.167969 188.06778 17148.056641 192.065674 22021.769531 202.046814 5543.76416 206.043106 3540.20166 206.077591 3483.215576 210.076019 62475.9375 214.046768 18323.423828 215.102493 68430.070312 232.033386 6842.567383 232.0578 366364.78125 250.068207 130628.554688 267.072815 4207.975098 268.035797 3498.569092 286.044983 14193.470703 287.005951 3896.378418 294.014008 14936.189453 295.068665 6786.197266 311.986969 5850.506348 312.023926 159577.09375 313.07959 47343.804688 322.493164 3253.443115 330.034454 597172.625 330.099792 9684.009766 END IONS BEGIN IONS TITLE=CCMSLIB00016355777 PEPMASS=326.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H12N3O9P/c12-3(2-20-21(17,18)19)1-9-4-5(7(14)15)10-8(16)11-6(4)13/h3,9,12H,1-2H2,(H,14,15)(H2,17,18,19)(H2,10,11,13,16) INCHIAUX=JFTGSEZISNDPRH-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:3422 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355777 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355777 SCANS=12750 57.014961 10907.720703 57.034481 20324.582031 68.050194 12172.577148 69.045486 38747.300781 76.073334 11938.233398 83.061058 21061.40625 84.056252 22000.568359 92.549294 25107.277344 92.555008 19544.628906 95.060829 187864.015625 96.044853 22321.826172 97.040131 55720.5 98.984543 21845.683594 109.039886 17978.806641 111.055443 25725.818359 112.051086 33066.246094 114.429626 13714.436523 115.378014 15942.292969 121.03981 26303.398438 123.055519 219266.734375 124.03936 20529.087891 127.037567 19997.515625 128.045547 310659.875 130.086227 14224.982422 137.03447 14875.798828 138.029694 61813.675781 138.065994 72598.695312 140.04538 1238906.125 141.066025 130450.453125 149.034546 31121.830078 151.013901 27656.595703 154.024734 54266.007812 154.060959 168791.328125 155.009613 27680.355469 166.024628 364739.0625 166.061081 813311.375 167.045105 52742.121094 168.040726 14204.677734 169.023636 16957.414062 171.026993 26074.228516 172.023636 12972.293945 172.035065 588098.0625 178.337067 14511.332031 182.055939 85049.1875 184.035217 2373447.75 184.071091 579777.625 192.040359 44103.625 198.051147 79792.21875 210.050995 401332.90625 211.035477 20885.185547 228.061249 3598401.75 264.038422 67137.726562 279.254852 12616.1875 282.047638 21046.767578 291.2034 13261.993164 308.028168 135000.578125 326.039246 85613.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016355778 PEPMASS=348.02 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1[nH]c(=O)[nH]c(=O)c1NCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H12N3O9P/c12-3(2-20-21(17,18)19)1-9-4-5(7(14)15)10-8(16)11-6(4)13/h3,9,12H,1-2H2,(H,14,15)(H2,17,18,19)(H2,10,11,13,16) INCHIAUX=JFTGSEZISNDPRH-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:3435 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355778 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355778 SCANS=12751 50.791931 2120.084229 55.218029 1757.689087 66.538307 2245.004883 69.398331 1893.916138 70.255524 1867.358154 84.442993 2232.534668 92.551918 3730.981689 92.851219 2167.98291 94.164513 2083.900879 97.028816 7886.090332 104.735489 2367.713623 106.484779 2198.691406 116.602058 2189.918945 120.966232 18139.460938 136.046173 3128.858398 136.051132 5107.536133 136.061752 165194.171875 136.072601 2742.657471 162.027405 3708.321045 176.041931 2451.909912 193.074936 2373.305908 206.053528 52354.320312 224.063797 59199.609375 233.863678 2169.172607 250.043671 11863.455078 268.053345 16399.980469 268.718933 2271.236084 286.019958 21948.826172 300.590057 2301.700195 304.029938 44019.628906 316.09433 6891.850586 330.009674 5050.546875 348.020325 76588.382812 348.069458 11070.506836 END IONS BEGIN IONS TITLE=CCMSLIB00016355779 PEPMASS=229.058 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNCC(O)COP(=O)(O)O INCHI=InChI=1S/C5H13N2O6P/c1-4(8)7-6-2-5(9)3-13-14(10,11)12/h5-6,9H,2-3H2,1H3,(H,7,8)(H2,10,11,12) INCHIAUX=IUVBYYUHTVFAQH-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355779 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355779 SCANS=12752 50.97403 1329.294678 53.548199 1363.181396 58.065811 2100.63501 58.494339 1521.278687 60.045269 9455.448242 66.930397 1587.331909 69.045387 2738.796631 71.061073 24123.755859 71.493652 1738.221924 72.045273 10792.543945 75.056023 31979.287109 87.050583 3902.268066 87.055893 81636.382812 89.071503 44080.410156 92.550293 13969.506836 98.984573 2592.20166 101.071159 11618.15332 113.064034 3461.468262 113.071251 39748.96875 114.09153 29479.082031 131.081512 431402.78125 131.117905 30838.398438 149.128342 13474.066406 169.037369 24005.751953 182.529541 1992.249634 187.047134 3710.391113 211.047623 60013.589844 211.083771 6001.70752 212.068298 10523.040039 229.059341 15433.458984 229.094696 43533.996094 229.116028 94225.890625 229.15152 3761.494873 END IONS BEGIN IONS TITLE=CCMSLIB00016355780 PEPMASS=290.065 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C8H12N5O5P/c14-5(2-18-19(15,16)17)1-9-7-6-8(11-3-10-6)13-4-12-7/h3-5,14H,1-2H2,(H2,15,16,17)(H2,9,10,11,12,13) INCHIAUX=VSPFJRBTRPULRP-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355780 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355780 SCANS=12753 52.511559 1800.51709 72.906319 1931.787598 92.549843 2352.522461 108.39827 2175.298096 118.252411 2133.831055 136.061829 13447.856445 141.288071 2040.297485 144.398956 1964.848389 148.061737 40354.972656 160.078842 5714.512695 162.077469 11949.091797 168.018082 2009.384033 174.038452 20080.419922 174.07756 32215.123047 182.307526 2013.041138 192.087814 254209.125 210.098587 13696.980469 272.053101 18087.621094 290.064331 120205.523438 290.111969 2631.59082 END IONS BEGIN IONS TITLE=CCMSLIB00016355781 PEPMASS=422.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H20N5O9P/c19-2-7-9(21)10(22)13(27-7)18-5-17-8-11(15-4-16-12(8)18)14-1-6(20)3-26-28(23,24)25/h4-7,9-10,13,19-22H,1-3H2,(H,14,15,16)(H2,23,24,25)/t6?,7-,9-,10-,13-/m1/s1 INCHIAUX=RHQDKTJALKMOFX-ZRURSIFKSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2424 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355781 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355781 SCANS=12754 52.717419 2400.61377 72.515282 3356.577393 72.756577 3049.992432 83.47715 3097.722168 92.550636 4058.217529 93.273491 2968.076904 102.034172 3553.286865 136.061768 34373.746094 143.806488 3176.668213 148.061646 79001.960938 148.072815 6166.970703 154.026123 11278.263672 162.077118 28447.380859 171.112717 26696.308594 174.077316 70731.117188 174.091522 5920.672363 175.060745 5597.04541 176.070694 6690.729492 192.087845 953503.4375 199.911331 3772.600586 210.098572 62209.585938 272.054474 76465.523438 281.564789 3420.04541 290.064484 1760259.375 290.131073 10683.389648 419.325623 4646.945312 422.104034 33855.433594 END IONS BEGIN IONS TITLE=CCMSLIB00016355782 PEPMASS=422.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H20N5O9P/c19-2-7-9(21)10(22)13(27-7)18-5-17-8-11(15-4-16-12(8)18)14-1-6(20)3-26-28(23,24)25/h4-7,9-10,13,19-22H,1-3H2,(H,14,15,16)(H2,23,24,25)/t6?,7-,9-,10-,13-/m1/s1 INCHIAUX=RHQDKTJALKMOFX-ZRURSIFKSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355782 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355782 SCANS=12755 50.65321 1941.977539 54.596809 1945.25 55.353809 1901.355347 64.774651 2001.136108 64.826469 2370.934326 67.38903 2525.633789 92.550987 18727.876953 96.50631 2741.259033 117.055 5181.54541 143.478134 2518.06665 164.056458 15654.358398 168.247559 2520.466309 171.112503 3324.972412 189.123947 5244.331543 190.072189 19873.808594 208.082764 413960.375 210.098953 5847.987793 226.092697 4905.835938 288.049286 10341.516602 306.059418 188105.9375 306.111664 3305.243164 379.88028 2651.615234 422.359619 3785.451904 END IONS BEGIN IONS TITLE=CCMSLIB00016355783 PEPMASS=264.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNc1ccc(O)cc1 INCHI=InChI=1S/C9H14NO6P/c11-8-3-1-7(2-4-8)10-5-9(12)6-16-17(13,14)15/h1-4,9-12H,5-6H2,(H2,13,14,15) INCHIAUX=KKRQAWCGJZGJDP-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2030 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355783 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355783 SCANS=12756 65.021698 8080.716797 91.125778 9039.802734 92.551048 16208.361328 95.0495 49094.871094 98.984688 13457.390625 103.05452 11533.938477 104.151268 11380.94043 109.052773 19523.345703 110.06012 59499.457031 110.353592 10770.503906 120.044502 35562.996094 120.080978 73055.0625 122.060173 3321165.25 122.078178 19945.103516 131.049057 130808.125 136.075531 121378.484375 137.178696 10081.197266 148.075577 593154.875 155.009918 18624.40625 166.086151 2803633.0 190.414337 9715.225586 203.07663 10574.328125 222.990356 11762.882812 246.052826 50305.515625 264.062805 816721.8125 264.119934 31464.53125 284.205688 10378.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016355784 PEPMASS=286.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNc1ccc(O)cc1 INCHI=InChI=1S/C9H14NO6P/c11-8-3-1-7(2-4-8)10-5-9(12)6-16-17(13,14)15/h1-4,9-12H,5-6H2,(H2,13,14,15) INCHIAUX=KKRQAWCGJZGJDP-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2040 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355784 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355784 SCANS=12757 55.440571 1809.659912 55.75396 1864.182495 58.490009 1687.467407 58.499439 1623.142212 60.812599 1769.806519 68.553673 2092.94873 77.886414 2058.033936 92.55159 8836.614258 102.209618 2021.603638 117.084183 2062.34668 120.957474 4379.23584 120.966278 136104.0 120.973427 3106.092285 122.051903 3716.420166 122.060188 40581.355469 130.026245 3910.748779 138.976501 2543.763672 146.684555 2474.493408 148.075562 3232.978027 166.086258 28249.253906 176.992172 3912.611084 180.902039 2007.769653 184.095932 2522.907471 188.06813 89085.46875 203.514069 1896.762207 206.078369 17458.857422 258.213684 1979.680542 259.156494 1993.794556 262.900238 2391.056396 264.691559 2071.5 268.033447 12040.239258 286.044678 120989.617188 286.076599 5126.150391 286.134155 2783.102539 END IONS BEGIN IONS TITLE=CCMSLIB00016355785 PEPMASS=520.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCC(O)COP(=O)(O)O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H26N3O10PS/c1-19(2)14(18(27)28)22-16(26)13(17(22)34-19)21-15(25)12(9-3-5-10(23)6-4-9)20-7-11(24)8-32-33(29,30)31/h3-6,11-14,17,20,23-24H,7-8H2,1-2H3,(H,21,25)(H,27,28)(H2,29,30,31)/t11?,12?,13-,14+,17-/m1/s1 INCHIAUX=WIUOSJDQJAMGJW-DHNHGVONSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:1750 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355785 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355785 SCANS=12758 56.050449 15302.124023 57.79031 4675.777832 58.484901 2514.998779 62.26614 2533.466064 67.753059 3178.781494 70.066063 6050.29248 74.060806 761892.0 86.363319 3113.057129 92.54908 12885.408203 92.555428 9061.65625 105.57254 3387.83667 114.001122 167521.796875 114.055359 3514.27417 122.61396 3138.490479 134.060257 20486.326172 137.005997 5073.755371 154.026443 8971.90625 155.010345 5232.723633 160.042175 17413.847656 162.054947 5994.593262 164.532532 3459.147217 165.065674 17950.115234 171.99765 8217.604492 172.006271 24960.667969 172.012482 22449.636719 172.03688 3125148.5 172.061584 11917.37793 172.06781 20830.056641 178.030533 5698.162109 178.086655 23476.787109 180.046783 18556.757812 190.050125 8819.741211 193.060455 9453.566406 206.026932 4196.439941 208.042587 26384.0625 211.070862 14609.267578 234.021545 9234.756836 243.235489 3586.627197 275.085815 7003.400879 276.063232 48771.179688 293.477783 3370.256592 305.096588 5585.42334 321.090027 11496.461914 349.085388 12680.240234 351.764587 3525.741943 422.136932 13758.6875 470.436249 4050.925049 520.114197 91792.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355786 PEPMASS=542.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)C(NCC(O)COP(=O)(O)O)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H26N3O10PS/c1-19(2)14(18(27)28)22-16(26)13(17(22)34-19)21-15(25)12(9-3-5-10(23)6-4-9)20-7-11(24)8-32-33(29,30)31/h3-6,11-14,17,20,23-24H,7-8H2,1-2H3,(H,21,25)(H,27,28)(H2,29,30,31)/t11?,12?,13-,14+,17-/m1/s1 INCHIAUX=WIUOSJDQJAMGJW-DHNHGVONSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:1751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355786 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355786 SCANS=12759 50.95084 2790.012207 52.917931 2565.216553 60.229549 5399.904297 60.232841 46166.746094 68.000351 2765.419922 74.060707 13660.365234 83.212753 3438.933838 92.071037 8442.375 92.550278 22022.40625 92.556458 6964.178711 96.042503 75687.414062 114.001343 16341.870117 114.052963 19415.910156 120.966347 472768.40625 122.904114 3163.888184 129.328537 3224.82959 134.060013 4542.17627 138.976608 9948.295898 160.075531 11809.704102 161.068436 6345.366699 162.055222 4616.129883 162.976654 5657.856445 176.008209 86420.742188 176.992996 6569.401367 178.086212 287984.0625 182.00766 6052.718262 182.024521 244853.78125 182.041336 7739.760254 182.058136 15670.358398 194.018936 1082230.0 194.038055 4581.698242 196.096725 30289.695312 200.049423 9233.223633 200.068176 368322.75 208.042374 4957.992676 212.031723 141720.359375 212.345947 3570.648682 218.078537 95478.703125 230.042511 9264.425781 241.096405 5198.402344 245.088333 9445.606445 263.101471 20495.882812 267.108887 4558.112793 280.034424 79788.335938 285.084473 90298.960938 293.088135 19667.451172 298.044861 529108.1875 300.096893 3659.721191 303.094971 25951.095703 316.057404 4761.212402 327.076569 6761.96582 339.070465 3830.349854 340.161377 4678.640625 343.070862 4650.693848 365.050629 6377.577637 366.002258 3792.592773 371.067291 36575.714844 372.134308 15273.954102 383.062164 11654.015625 416.126129 6156.026855 433.357849 3810.765137 444.119995 173387.796875 462.13031 50692.332031 524.085449 38535.761719 542.096802 852796.8125 542.163208 11603.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016355787 PEPMASS=502.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C13H21N5O12P2/c19-6(2-28-31(22,23)24)1-14-11-8-12(16-4-15-11)18(5-17-8)13-10(21)9(20)7(30-13)3-29-32(25,26)27/h4-7,9-10,13,19-21H,1-3H2,(H,14,15,16)(H2,22,23,24)(H2,25,26,27)/t6?,7-,9-,10-,13-/m1/s1 INCHIAUX=FEAYPRBTJWOJOW-ZRURSIFKSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:3636 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355787 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355787 SCANS=12760 53.940819 2588.730713 63.241451 2648.049561 65.484047 2308.59082 66.628517 2317.946289 69.409058 2709.143555 75.269913 2375.356445 81.397888 3325.354248 81.62693 2337.820801 85.50251 2484.572266 92.551941 2880.328613 127.605431 2905.30957 148.061844 8618.97168 159.38681 2733.182617 168.820267 2699.52124 174.076859 5962.310547 183.149033 2816.970215 188.808258 2790.542725 192.08786 86563.242188 210.098419 7574.641602 272.055176 12674.207031 290.064453 174762.75 353.019226 3145.405273 402.864929 3390.983398 484.059265 3768.221436 502.073181 14088.84082 END IONS BEGIN IONS TITLE=CCMSLIB00016355788 PEPMASS=504.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCC(O)COP(=O)(O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H26N3O9PS/c1-19(2)14(18(26)27)22-16(25)13(17(22)33-19)21-15(24)12(10-6-4-3-5-7-10)20-8-11(23)9-31-32(28,29)30/h3-7,11-14,17,20,23H,8-9H2,1-2H3,(H,21,24)(H,26,27)(H2,28,29,30)/t11?,12-,13-,14+,17-/m1/s1 INCHIAUX=JYMGJLDMNHOIEF-VINZPSHTSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:1577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355788 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355788 SCANS=12761 56.013062 5137.181641 57.319149 2291.905762 70.06588 4389.980957 74.060799 21472.523438 91.054733 12109.375 92.552193 4787.596191 102.055511 3534.77417 104.050049 3295.662109 106.059441 1876.919067 106.065514 62172.105469 110.281952 2688.623779 114.00103 12482.542969 114.037613 6880.283203 118.065308 16406.904297 120.081078 6967.72998 124.937843 26624.595703 132.08107 15426.769531 139.334335 2884.430176 142.948212 8460.623047 144.080566 21832.703125 145.076172 26662.138672 146.06015 10376.584961 147.091003 3947.309082 160.029007 3188.112061 160.031494 1617.720581 160.042526 87001.460938 162.091202 106521.789062 164.052475 16900.816406 165.066574 6254.17627 171.0914 11198.645508 171.372421 3480.652344 172.036819 57254.207031 174.054749 36278.394531 178.08638 4086.930176 180.101898 47008.53125 184.958817 4340.547852 187.053635 4544.969238 190.086349 35819.21875 192.047501 42810.578125 203.081543 7166.402344 211.071426 5883.560547 219.112671 130339.835938 226.096909 4759.999023 229.063904 3917.700684 229.096634 3030.615967 232.120956 4111.21875 247.107727 42361.457031 259.091217 5246.23291 260.067841 90176.921875 276.120544 39498.613281 305.095123 24125.492188 314.364838 3153.581787 333.091248 13069.640625 345.082153 5763.23877 360.057648 106137.578125 361.060852 7719.388184 362.117462 5840.300781 376.13269 13326.649414 378.068542 91544.5 379.071472 9207.764648 388.132843 13901.489258 400.050049 10554.169922 406.100281 3167.595215 406.14267 182094.578125 504.119629 95859.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016355789 PEPMASS=526.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NCC(O)COP(=O)(O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C19H26N3O9PS/c1-19(2)14(18(26)27)22-16(25)13(17(22)33-19)21-15(24)12(10-6-4-3-5-7-10)20-8-11(23)9-31-32(28,29)30/h3-7,11-14,17,20,23H,8-9H2,1-2H3,(H,21,24)(H,26,27)(H2,28,29,30)/t11?,12-,13-,14+,17-/m1/s1 INCHIAUX=JYMGJLDMNHOIEF-VINZPSHTSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:1575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355789 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355789 SCANS=12762 51.868229 2381.144043 58.45565 17356.027344 58.955139 2710.284912 61.268059 2309.058105 73.858673 2636.778564 91.054947 3222.743652 92.548653 6044.700684 92.554871 11083.69043 96.042503 28649.576172 102.746628 3121.999268 106.065628 9619.265625 114.0532 9928.233398 120.0811 4593.326172 120.924393 2964.112061 120.966331 33771.003906 124.159554 3062.888428 126.802879 2803.341797 129.446121 3308.406738 132.080643 4444.179688 144.080765 9730.738281 160.042908 10155.1875 161.069061 5376.979492 162.091324 66035.15625 164.929962 58331.636719 169.802902 2751.176025 174.055756 3674.453613 176.008652 8959.709961 180.101868 17221.873047 180.765137 3054.745361 182.024536 73766.65625 184.073959 16375.449219 186.911545 5051.057617 192.047928 6089.527344 194.018784 46123.488281 196.019135 4212.460449 196.036926 100760.75 202.083786 34842.035156 204.961426 8458.258789 206.94136 5120.719727 214.047089 7686.322754 219.112823 17446.791016 229.094955 14001.455078 237.063156 4762.963379 239.079193 12031.875977 241.095856 4393.581055 243.003235 3094.265381 247.107208 10685.573242 264.039856 29666.376953 269.066742 3880.248291 269.089417 213848.546875 269.118713 7734.88916 277.095093 12153.838867 282.049835 163644.828125 282.080688 7238.236816 287.098541 16489.042969 311.081024 6802.648926 324.167694 6972.840332 326.12973 6857.452148 328.063141 4422.702148 355.073914 6278.483887 356.139557 22121.123047 360.058136 16389.125 367.06546 5251.380859 382.038391 13958.661133 398.115845 16210.068359 400.05072 140844.140625 401.053864 7128.792969 406.146423 3655.368164 410.035034 5121.357422 412.040741 6355.234863 428.125031 152177.34375 428.183807 6142.781738 434.896149 3311.948242 446.135193 23493.007812 463.074127 3732.839355 508.092285 32921.074219 526.101868 333332.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016355790 PEPMASS=278.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCC(O)COP(=O)(O)O)cc1 INCHI=InChI=1S/C10H16NO6P/c1-16-10-4-2-8(3-5-10)11-6-9(12)7-17-18(13,14)15/h2-5,9,11-12H,6-7H2,1H3,(H2,13,14,15) INCHIAUX=WLKHWQUBTZRJRI-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:2757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355790 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355790 SCANS=12763 55.463631 1668.082886 58.618698 1617.908447 63.36623 1672.783203 68.73481 1825.007935 69.891571 2004.277466 78.427711 1741.81311 90.947678 1892.342651 92.552383 10564.612305 98.98465 2951.712891 104.064507 2065.718994 115.584053 2042.122681 121.053818 2036.364624 122.060097 4116.544922 123.068031 13160.780273 124.075661 8035.816895 133.101562 4634.015625 134.059921 10313.103516 136.075668 285756.21875 141.99501 6442.342773 147.067291 3077.386719 150.091034 3749.039062 152.070618 2641.830811 162.091202 54496.355469 162.104111 3383.297852 180.009979 3701.937744 180.067413 3112.695801 180.101807 315471.21875 260.067719 17373.898438 277.991089 2855.212158 278.078613 151380.28125 278.109985 5117.723145 278.185059 4239.923828 END IONS BEGIN IONS TITLE=CCMSLIB00016355791 PEPMASS=419.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Thiamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cc1ncc(C[n+]2csc(CCO)c2C)c(NCC(O)COP(=O)(O)O)n1 INCHI=InChI=1S/C15H23N4O6PS/c1-10-14(3-4-20)27-9-19(10)7-12-5-16-11(2)18-15(12)17-6-13(21)8-25-26(22,23)24/h5,9,13,20-21H,3-4,6-8H2,1-2H3,(H2-,16,17,18,22,23,24)/p+1 INCHIAUX=LKVGUAFZLAKVJJ-UHFFFAOYSA-O PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch4_P7_D9.mzML:scan:1490 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355791 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355791 SCANS=12764 59.213551 2259.849365 70.378029 1957.41333 90.594437 2276.051514 90.977257 7674.177734 92.553864 9290.360352 92.606812 2417.384521 120.821007 2645.768799 124.928368 3225.257812 124.937714 123865.5625 124.947098 3815.283936 126.953278 18622.021484 142.948105 28622.300781 152.056778 3172.376221 158.964355 9111.09668 161.608551 2179.840576 162.050369 6812.650391 175.128784 2546.661133 184.958511 16014.700195 226.951324 11085.844727 248.144699 2726.392822 276.119659 11873.957031 288.056244 6908.833496 288.137482 35996.066406 321.293457 2688.770996 329.501373 2777.109375 342.046478 3342.907471 360.058929 32915.992188 362.074066 5332.114746 378.069305 32287.082031 388.071228 18887.390625 388.824707 2636.679199 390.085876 96850.164062 390.136688 5491.532227 END IONS BEGIN IONS TITLE=CCMSLIB00016355792 PEPMASS=362.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H31NO4/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-22-19(21(25)26)13-9-14-20(23)24/h5,7-8,10-11,15,19,22H,2-4,6,9,12-14,16H2,1H3,(H,23,24)(H,25,26) INCHIAUX=LMSZABBYROQYJB-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355792 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355792 SCANS=12765 50.290081 116339.335938 51.268761 99811.640625 51.469139 106970.351562 53.11858 119948.8125 58.466251 112037.992188 63.67981 105365.710938 72.364212 102658.828125 89.042229 142068.140625 91.054764 1211584.25 92.551651 194373.578125 105.07016 647810.375 109.101807 157611.125 115.054153 357472.0625 116.070763 146869.203125 117.053169 368908.59375 117.070129 60119696.0 119.08567 272394.9375 127.534142 132373.328125 131.085556 25626800.0 144.064743 248756.40625 145.101166 2494605.0 159.116791 411709.03125 162.076141 338236.09375 167.901932 149619.953125 195.312134 134290.5 201.163666 23836138.0 348.521027 148695.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016355793 PEPMASS=362.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C21H31NO4/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-22-19(21(25)26)13-9-14-20(23)24/h5,7-8,10-11,15,19,22H,2-4,6,9,12-14,16H2,1H3,(H,23,24)(H,25,26) INCHIAUX=LMSZABBYROQYJB-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355793 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355793 SCANS=12766 70.985573 15290.628906 85.471512 15034.287109 91.054657 158937.0625 92.547783 38473.238281 92.553886 68095.867188 97.101463 29304.28125 105.070259 93225.164062 109.48204 17891.501953 111.152611 17754.326172 115.05442 55952.785156 116.062668 21899.71875 117.070099 7657862.5 119.085777 33272.742188 130.07959 17695.099609 131.085526 3276933.25 144.065842 21242.259766 145.101089 329079.625 159.11731 24153.185547 162.075409 55575.261719 190.004028 18553.59375 201.163605 3896825.5 214.406647 16746.236328 243.549438 17892.388672 245.438248 17964.794922 362.232086 30918.431641 END IONS BEGIN IONS TITLE=CCMSLIB00016355794 PEPMASS=368.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C24H33NO2/c1-3-4-5-7-12-22(17-20-10-8-6-9-11-20)19-25-16-15-21-13-14-23(26)24(18-21)27-2/h6,8-11,13-14,17-18,25-26H,3-5,7,12,15-16,19H2,1-2H3 INCHIAUX=VROOOCKMIYTLPT-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355794 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355794 SCANS=12767 52.486439 22563.839844 55.05513 24836.710938 59.998631 21042.134766 62.68306 20033.277344 63.533482 19604.476562 73.905212 25237.113281 78.054733 23651.365234 81.055702 21005.714844 82.819923 21968.914062 85.101807 30244.685547 91.054779 357283.125 92.548912 57820.789062 92.554901 44626.3125 97.101646 52460.449219 105.070358 242576.78125 109.101479 56909.488281 115.05452 101609.75 116.062302 29771.505859 117.070122 14737597.0 117.087433 95187.007812 119.085632 81314.46875 128.107132 37144.660156 129.069611 41771.027344 131.085541 6400748.0 133.101028 70158.335938 134.096237 28024.152344 145.0896 29595.666016 145.101166 651803.3125 145.133469 67617.390625 148.11174 33260.023438 151.075256 240037.15625 151.0867 34680.527344 159.116562 83739.9375 159.383301 30383.943359 163.075546 24721.039062 166.086319 28789.125 201.163681 4412001.0 349.533417 23542.291016 368.257446 600402.9375 368.302216 34808.09375 368.369141 65864.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016355795 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C24H33NO2/c1-3-4-5-7-12-22(17-20-10-8-6-9-11-20)19-25-16-15-21-13-14-23(26)24(18-21)27-2/h6,8-11,13-14,17-18,25-26H,3-5,7,12,15-16,19H2,1-2H3 INCHIAUX=VROOOCKMIYTLPT-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355795 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355795 SCANS=12768 50.60294 1612.869019 51.988819 1767.766724 73.650787 2157.021484 76.905823 2626.911621 82.799103 2070.717041 92.548691 4289.609863 92.554176 4940.772949 106.065483 5190.522949 117.070122 45159.570312 123.496979 1958.734619 131.085403 24625.134766 133.101074 3954.318115 147.425446 2397.438721 160.04158 2821.651123 174.058365 5071.507812 175.087311 3510.830566 201.163559 53260.019531 241.653519 2445.21875 307.109863 5274.086914 324.137878 4253.712402 368.258148 7641.37793 END IONS BEGIN IONS TITLE=CCMSLIB00016355796 PEPMASS=395.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C24H30N2O3/c1-2-3-4-6-11-20(16-19-9-7-5-8-10-19)17-25-22-14-12-21(13-15-22)24(29)26-18-23(27)28/h5,7-10,12-16,25H,2-4,6,11,17-18H2,1H3,(H,26,29)(H,27,28) INCHIAUX=BFETWAMCTZMREX-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355796 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355796 SCANS=12769 50.337959 2731.009033 57.295811 2397.906494 80.049347 4097.168457 91.054733 20179.115234 92.552727 6339.286133 97.101913 3082.648926 105.070221 19845.767578 110.512169 2954.138428 115.054237 5005.990723 117.070099 697080.25 119.085709 9609.663086 120.044594 32509.896484 131.085526 327876.0625 133.100723 4143.242676 145.101166 36366.324219 145.364807 2665.516113 148.060272 3445.075684 149.078033 2668.909912 159.117096 7540.416016 174.089874 2905.044922 185.573044 2684.491211 201.163559 117222.382812 209.126114 34589.195312 249.771729 2789.928711 320.122253 13508.500977 320.13736 7603.516602 320.20047 1696805.75 395.231384 6250.672852 END IONS BEGIN IONS TITLE=CCMSLIB00016355797 PEPMASS=395.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C24H30N2O3/c1-2-3-4-6-11-20(16-19-9-7-5-8-10-19)17-25-22-14-12-21(13-15-22)24(29)26-18-23(27)28/h5,7-10,12-16,25H,2-4,6,11,17-18H2,1H3,(H,26,29)(H,27,28) INCHIAUX=BFETWAMCTZMREX-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:388 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355797 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355797 SCANS=12770 59.917759 3231.500244 73.631866 3745.478027 77.634247 3973.968262 79.113297 3576.545898 79.540298 3857.831787 80.049294 7844.077637 89.403236 3503.276611 91.054672 27687.277344 92.553123 18047.742188 97.100998 6442.279297 105.070343 17335.3125 117.070099 823842.0625 118.528969 4188.052734 119.085747 8469.3125 120.044647 42427.703125 128.070557 4633.699707 129.033112 5965.098633 131.085526 415193.53125 131.099869 5601.550781 145.100983 47389.023438 150.127655 11963.233398 159.117386 5207.921387 172.359695 3768.008057 174.076187 6535.965332 178.086136 4459.023926 201.163727 145743.046875 203.366806 4424.868164 209.126495 73711.992188 320.122131 16472.943359 320.141022 8703.425781 320.20047 2227028.25 320.277985 15428.713867 395.214417 6483.602051 404.550995 4213.460449 END IONS BEGIN IONS TITLE=CCMSLIB00016355798 PEPMASS=421.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C26H32N2O3/c1-2-3-4-6-11-20(14-19-9-7-5-8-10-19)17-27-25(26(30)31)15-21-18-28-24-13-12-22(29)16-23(21)24/h5,7-10,12-14,16,18,25,27-29H,2-4,6,11,15,17H2,1H3,(H,30,31)/t25-/m0/s1 INCHIAUX=YIALOOUIDAZECL-VWLOTQADSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355798 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355798 SCANS=12771 54.20853 10883.878906 77.341713 12704.854492 91.054741 103388.828125 92.552803 29897.3125 99.829353 12093.852539 103.298477 11386.111328 104.370743 12664.964844 104.979683 14897.173828 105.070168 47606.542969 115.05442 33444.03125 117.070107 3777405.5 118.073753 18765.933594 119.08564 18479.167969 129.070129 48467.480469 131.085541 1666359.875 143.08609 17450.933594 145.101242 150626.75 146.059784 152114.4375 148.075729 28898.71875 159.116989 22573.361328 160.075974 82348.554688 160.088303 14679.857422 162.055023 54684.738281 172.07605 24522.875 175.085632 16367.999023 184.075516 13863.799805 187.086868 18433.162109 189.102753 28039.091797 201.163651 1048825.375 203.253265 15744.964844 204.065475 201980.25 216.06546 59124.359375 218.082169 21373.921875 218.499283 12925.128906 221.092041 27676.861328 224.951736 12942.739258 231.016739 13742.041992 233.092102 60702.792969 242.081329 14685.19043 248.014786 13120.589844 256.171051 34992.945312 260.107727 50919.332031 332.202484 14543.65918 344.200958 61378.125 404.221771 386891.5625 404.26651 13203.5625 404.906525 14363.837891 412.40152 18480.060547 421.246643 30427.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016355799 PEPMASS=421.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C26H32N2O3/c1-2-3-4-6-11-20(14-19-9-7-5-8-10-19)17-27-25(26(30)31)15-21-18-28-24-13-12-22(29)16-23(21)24/h5,7-10,12-14,16,18,25,27-29H,2-4,6,11,15,17H2,1H3,(H,30,31)/t25-/m0/s1 INCHIAUX=YIALOOUIDAZECL-VWLOTQADSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355799 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355799 SCANS=12772 51.285648 20131.25 51.32402 14522.953125 73.639557 19847.933594 75.301979 20578.220703 85.101913 33208.597656 87.736053 17746.5625 91.05471 275243.1875 92.548889 65162.972656 92.555222 63263.652344 95.025017 17694.875 97.10186 30921.787109 101.53907 20861.580078 105.070236 174116.359375 115.05442 77364.265625 117.070107 8914990.0 119.085632 41687.382812 129.069901 85240.601562 131.085556 4013561.0 133.101562 29233.390625 142.086349 29363.564453 143.085663 65877.945312 145.101028 382151.28125 146.059921 306606.40625 148.07579 50170.707031 151.075394 73625.59375 155.117813 109079.789062 159.116592 47716.40625 160.075546 181685.921875 162.054947 149291.890625 172.075638 57940.941406 175.086166 31649.417969 186.054626 27753.029297 189.10289 45886.75 198.089874 23437.972656 201.124588 199137.296875 201.163635 2346582.0 201.178558 30977.246094 204.065445 541717.75 216.064453 95932.695312 218.082199 23016.082031 221.091461 54187.640625 233.091965 125201.414062 236.106583 30484.320312 256.133148 47876.898438 256.169678 33678.023438 260.106384 98976.171875 314.29715 20825.925781 332.200073 34373.996094 344.201416 94963.015625 358.215729 25933.607422 404.221863 784856.125 421.248718 51929.085938 421.305176 54477.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016355800 PEPMASS=421.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C26H32N2O3/c1-2-3-4-6-11-20(14-19-9-7-5-8-10-19)17-27-25(26(30)31)15-21-18-28-24-13-12-22(29)16-23(21)24/h5,7-10,12-14,16,18,25,27-29H,2-4,6,11,15,17H2,1H3,(H,30,31)/t25-/m0/s1 INCHIAUX=YIALOOUIDAZECL-VWLOTQADSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1174 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355800 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355800 SCANS=12773 69.751747 7158.803223 78.114677 6716.239258 91.054863 74876.75 92.550194 13454.958008 97.101692 8338.546875 105.070328 28652.822266 114.218529 8311.893555 115.054398 17512.605469 117.070122 2752834.25 117.087151 16924.982422 119.085587 19240.601562 129.069977 30431.396484 131.085556 1207085.875 143.085007 16224.985352 145.101349 114754.59375 146.059967 100241.890625 148.075256 13401.462891 159.116196 14214.19043 160.075378 44074.769531 162.054596 30332.041016 168.702362 8008.740234 170.059509 8792.682617 170.518188 7477.188477 172.075333 14158.499023 187.086441 9237.307617 189.101273 19227.730469 201.163666 836032.3125 201.179016 9094.076172 204.06543 150590.546875 216.065613 36376.542969 221.091415 12797.706055 233.093201 44436.511719 236.106247 12426.269531 256.168243 22362.945312 260.105225 29989.210938 274.121948 8005.675781 313.163879 9529.988281 332.201843 9105.741211 344.198303 32979.785156 358.214142 17976.666016 392.562195 9135.654297 404.22171 255823.453125 414.948975 8674.231445 421.244873 24425.380859 END IONS BEGIN IONS TITLE=CCMSLIB00016355801 PEPMASS=421.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C26H32N2O3/c1-2-3-4-6-11-20(14-19-9-7-5-8-10-19)17-27-25(26(30)31)15-21-18-28-24-13-12-22(29)16-23(21)24/h5,7-10,12-14,16,18,25,27-29H,2-4,6,11,15,17H2,1H3,(H,30,31)/t25-/m0/s1 INCHIAUX=YIALOOUIDAZECL-VWLOTQADSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355801 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355801 SCANS=12774 52.288288 36897.480469 57.366131 42442.285156 81.062859 50473.078125 85.101624 58598.671875 91.054787 644676.25 92.548767 77528.953125 92.553993 63041.457031 95.643883 53358.589844 97.101357 74758.242188 105.070457 327572.96875 115.054527 145184.640625 117.070137 22948328.0 119.08567 92858.851562 129.070206 282142.0625 131.085571 9479617.0 134.060959 58818.324219 142.337372 50579.640625 143.085587 116972.117188 145.101135 1041408.9375 146.06012 801218.6875 148.075348 180526.671875 159.117157 97065.351562 160.075516 504154.09375 162.055283 292155.25 172.075409 117731.945312 172.95993 55338.804688 175.08638 76984.507812 186.149094 50930.035156 187.08606 80099.164062 189.102142 160391.703125 199.148514 64264.066406 201.124146 82849.15625 201.163696 6065202.0 201.179153 62941.789062 204.065384 1301403.125 216.065414 291511.78125 218.080536 100243.789062 221.090744 135045.1875 233.091461 268647.15625 236.107162 81051.625 242.080826 89597.429688 256.168091 120446.34375 260.106354 318117.125 262.179932 80479.351562 274.120148 97284.40625 292.09433 55002.589844 313.166534 117851.59375 332.199615 130371.65625 344.199738 246918.21875 358.215302 190659.953125 386.210754 91258.601562 404.167389 78650.96875 404.221588 2051445.0 404.724396 59221.71875 421.242279 127269.445312 433.209625 64670.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355802 PEPMASS=332.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCCC(=O)O INCHI=InChI=1S/C21H33NO2/c1-2-3-4-7-14-20(17-19-12-8-5-9-13-19)18-22-16-11-6-10-15-21(23)24/h5,8-9,12-13,17,22H,2-4,6-7,10-11,14-16,18H2,1H3,(H,23,24) INCHIAUX=FZYHEZLOQIGJDF-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355802 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355802 SCANS=12775 61.81741 11411.556641 62.96426 10051.361328 65.285248 10762.886719 65.622452 10581.625 78.210274 13544.251953 78.652847 10291.042969 82.335167 11502.746094 91.054764 111090.34375 92.551758 67406.75 97.101768 28008.056641 105.070396 74093.71875 109.101837 16501.960938 115.054893 30486.740234 117.053162 33119.839844 117.070137 5599132.0 118.073708 10223.671875 119.086067 18726.652344 128.000854 11761.916992 129.070496 18368.546875 129.091553 21508.367188 130.049988 10715.609375 131.085571 2423498.25 132.101105 12997.458984 136.112183 10597.844727 145.101044 220497.859375 146.117462 119203.226562 151.075089 145962.53125 153.893799 10893.163086 159.103256 11783.426758 159.116959 30441.400391 165.091232 47320.957031 187.14389 38221.449219 201.094528 12850.041992 201.163696 2464231.25 216.938721 11772.767578 332.143921 15172.111328 332.221832 26342.712891 332.257629 194288.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016355803 PEPMASS=389.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C23H36N2O3/c1-3-4-5-7-14-21(17-20-12-8-6-9-13-20)18-24-16-11-10-15-22(23(27)28)25-19(2)26/h6,8-9,12-13,17,22,24H,3-5,7,10-11,14-16,18H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1 INCHIAUX=IGNWMIPOKCIVDM-QFIPXVFZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355803 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355803 SCANS=12776 57.03548 158305.609375 57.238548 148350.078125 69.77475 217847.4375 69.96936 185240.890625 74.67717 189150.921875 84.08136 496716.1875 88.496887 187302.484375 91.054733 1665024.5 92.549263 411431.15625 97.101601 305193.5625 101.235703 181055.53125 105.069923 1129970.75 109.101784 291071.6875 115.054459 412536.9375 117.070099 74887936.0 119.085442 381974.375 123.117477 210385.828125 123.591858 214445.09375 128.070984 390416.25 128.746078 179842.203125 129.070541 310633.0 129.102066 1504884.375 129.600891 250261.28125 130.085907 319684.21875 131.085526 33557536.0 145.090836 333276.34375 145.101196 3149298.5 147.11348 272097.625 155.500961 214788.25 159.116882 641689.0625 168.597916 193724.90625 172.096909 269480.21875 189.123276 2333928.75 201.148727 496013.59375 201.163605 34443484.0 221.001007 203758.796875 250.145416 246564.984375 389.279419 9818809.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355804 PEPMASS=389.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C23H36N2O3/c1-3-4-5-7-14-21(17-20-12-8-6-9-13-20)18-24-16-11-10-15-22(23(27)28)25-19(2)26/h6,8-9,12-13,17,22,24H,3-5,7,10-11,14-16,18H2,1-2H3,(H,25,26)(H,27,28)/t22-/m0/s1 INCHIAUX=IGNWMIPOKCIVDM-QFIPXVFZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355804 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355804 SCANS=12777 61.24321 35255.773438 62.31358 37854.289062 71.462601 38089.257812 73.282013 37321.65625 84.08123 58667.601562 91.054543 188098.359375 92.553864 51313.273438 105.070259 76892.921875 107.637077 36792.339844 109.101173 40976.113281 115.054352 42672.195312 117.070137 7942420.0 121.236069 36761.6875 123.632538 41405.890625 129.102234 174297.921875 131.085571 3651272.0 145.101242 380196.65625 181.818069 36487.941406 189.124161 195435.546875 201.136139 58162.472656 201.148453 34904.714844 201.163681 3213846.25 267.674255 40390.429688 272.471741 38795.363281 299.228882 43870.039062 370.384766 41623.980469 389.227295 88192.640625 389.278992 784234.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355805 PEPMASS=336.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C)Cc1ccccc1 INCHI=InChI=1S/C24H33N/c1-3-4-5-8-17-24(19-23-15-11-7-12-16-23)20-25-21(2)18-22-13-9-6-10-14-22/h6-7,9-16,19,21,25H,3-5,8,17-18,20H2,1-2H3 INCHIAUX=DKONWJJBKWMKIZ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355805 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355805 SCANS=12778 50.01609 1689.231689 50.98896 2160.012695 57.359921 2002.879639 68.7939 2229.665771 70.235138 2309.945801 82.136101 2282.261963 90.977211 2814.065186 91.054817 9669.916992 92.548622 4661.116699 92.554642 5325.658203 105.070442 4759.319336 106.19059 2514.701416 109.101303 3152.378174 117.070122 511529.25 129.419434 1996.983521 131.085556 222370.5 142.259018 2169.682861 145.100967 22896.689453 149.763779 2395.646973 151.095734 2895.978516 186.946564 2406.147217 201.147369 2620.025146 201.163544 152654.3125 217.421295 2338.681152 332.502197 2676.699219 336.267456 15448.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016355806 PEPMASS=441.286 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C25H36N4O3/c1-3-4-5-7-12-21(15-20-10-8-6-9-11-20)17-26-14-13-24(30)28-23(25(31)32)16-22-18-27-19-29(22)2/h6,8-11,15,18-19,23,26H,3-5,7,12-14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=JYMSNOQNLYEDBI-QHCPKHFHSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355806 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355806 SCANS=12779 58.171921 2336.99585 59.061161 2830.584229 62.416771 2704.164062 71.560699 2565.399414 91.05481 35089.21875 92.057961 3288.60498 92.55365 2950.358398 94.765427 2581.312012 97.101219 3562.123047 105.070374 16959.710938 109.076317 6552.353027 110.071663 11668.086914 115.054428 6219.744629 117.070152 759582.8125 119.085838 9895.294922 120.044502 27320.599609 129.070999 2627.098389 131.07782 4596.74707 131.085587 345680.96875 135.060974 8178.00293 136.086609 2564.929199 143.113754 2694.169678 145.101242 37253.445312 152.081757 9693.068359 164.081635 8404.457031 170.092316 32363.261719 180.076126 4290.203613 181.108429 3844.282227 192.077118 5418.780762 195.076324 12902.092773 196.11203 5748.085449 197.115921 7581.511719 201.163712 159872.984375 210.75293 2796.280273 212.103027 30521.019531 224.102646 44319.476562 239.112885 3495.673096 241.129074 53146.671875 253.12912 3638.112549 337.050476 2843.915283 345.20108 3385.791504 348.213196 19140.912109 366.22345 43984.449219 397.293182 4842.474609 415.925018 3262.592529 423.247192 9218.314453 424.259338 13710.207031 441.164154 6517.734375 441.286377 407764.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355807 PEPMASS=441.286 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C25H36N4O3/c1-3-4-5-7-12-21(15-20-10-8-6-9-11-20)17-26-14-13-24(30)28-23(25(31)32)16-22-18-27-19-29(22)2/h6,8-11,15,18-19,23,26H,3-5,7,12-14,16-17H2,1-2H3,(H,28,30)(H,31,32)/t23-/m0/s1 INCHIAUX=JYMSNOQNLYEDBI-QHCPKHFHSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355807 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355807 SCANS=12780 53.040089 7068.45752 78.936188 7770.765137 91.054771 118352.5625 92.549797 33219.574219 92.555801 21147.46875 97.101624 15118.817383 105.070267 65323.070312 109.076447 33566.898438 109.101662 23384.425781 115.05471 20892.501953 117.070137 3666118.0 119.085854 25463.291016 124.086418 14237.667969 126.102837 12440.285156 129.069824 12853.19043 131.085587 1684822.5 133.100632 13972.616211 145.101028 177213.0625 145.111847 12238.749023 151.074493 10005.479492 153.823593 9490.15918 159.116852 18386.042969 170.092575 93423.960938 180.113052 16259.233398 194.094025 14462.660156 196.112656 29586.914062 196.923264 10420.18457 197.11528 36726.550781 197.140076 22169.617188 201.148605 9473.407227 201.163742 698609.4375 211.532745 9212.672852 212.102692 37287.09375 221.158356 11616.942383 223.235886 10091.829102 224.102844 75566.304688 241.129303 267429.90625 286.122864 10617.587891 300.472137 9478.172852 370.249573 30148.716797 397.297241 25325.859375 424.259064 26933.695312 441.161865 16658.337891 441.185425 11675.927734 441.285645 1944901.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355808 PEPMASS=495.285 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C29H38N2O5/c1-3-4-5-8-17-24(18-22-13-9-6-10-14-22)21-30-25(20-27(32)33)28(34)31-26(29(35)36-2)19-23-15-11-7-12-16-23/h6-7,9-16,18,25-26,30H,3-5,8,17,19-21H2,1-2H3,(H,31,34)(H,32,33) INCHIAUX=KJFWFOCMBFMLBS-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355808 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355808 SCANS=12781 50.433441 58208.757812 65.087196 57849.128906 70.708199 62957.105469 88.039742 93331.5 91.054779 506834.90625 91.349792 64330.234375 92.553932 259176.3125 100.485443 71847.148438 101.471786 64492.472656 105.070183 346500.65625 115.05484 153775.328125 117.047737 111989.828125 117.070038 23265552.0 119.085808 119542.320312 120.080772 550846.25 129.069931 151265.34375 130.036316 69231.960938 131.085464 10434169.0 145.101044 957646.875 159.115936 121587.945312 175.086319 236153.546875 180.101639 1404259.875 200.069977 307736.5625 201.163544 7855937.5 201.178528 81613.546875 217.096741 164189.546875 235.107391 1059803.875 240.46019 75379.796875 245.091125 123680.851562 260.090881 400506.09375 277.117065 204740.5625 295.128357 537162.125 314.738464 78726.945312 357.494476 68650.8125 456.73053 77392.203125 495.281342 217055.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355809 PEPMASS=517.267 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C29H38N2O5/c1-3-4-5-8-17-24(18-22-13-9-6-10-14-22)21-30-25(20-27(32)33)28(34)31-26(29(35)36-2)19-23-15-11-7-12-16-23/h6-7,9-16,18,25-26,30H,3-5,8,17,19-21H2,1-2H3,(H,31,34)(H,32,33) INCHIAUX=KJFWFOCMBFMLBS-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:327 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355809 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355809 SCANS=12782 55.77404 2071.593018 55.81517 2727.798828 57.47377 7006.083008 63.958351 2708.134033 64.985497 2502.715088 66.105911 2493.077637 68.470177 2155.247803 86.887207 2462.085938 88.094833 2470.580566 92.549797 3121.763428 107.930359 2594.530273 111.554413 2806.120361 115.424362 2944.559082 117.070168 42636.84375 120.081131 17223.005859 120.818527 2735.162354 126.303452 2613.769531 131.085434 22643.234375 131.598434 2748.854492 133.101669 3272.135742 143.430496 3066.991699 145.133499 3022.060547 180.102112 6622.962402 195.906021 3185.945801 201.162903 2912.800781 202.083771 49034.777344 208.112167 25414.623047 220.72493 2861.459229 226.122391 20925.431641 235.10733 5584.268066 256.093964 12338.408203 266.186707 5709.05127 292.20224 21429.558594 295.129547 4419.972656 300.08252 14463.84082 317.108765 4513.737793 457.244568 6160.919434 499.258514 7003.996582 517.264343 134430.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355810 PEPMASS=427.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C24H34N4O3/c1-2-3-4-6-11-20(14-19-9-7-5-8-10-19)16-25-13-12-23(29)28-22(24(30)31)15-21-17-26-18-27-21/h5,7-10,14,17-18,22,25H,2-4,6,11-13,15-16H2,1H3,(H,26,27)(H,28,29)(H,30,31) INCHIAUX=IGKXMETXWACTIA-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355810 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355810 SCANS=12783 51.771919 101497.359375 58.30785 107952.070312 69.027367 113541.5 74.016983 113176.289062 91.054604 1218881.75 92.550209 702351.5 97.10141 202848.515625 101.502693 125816.960938 105.070129 486635.5625 109.101486 153188.90625 110.071541 3223617.0 114.091553 188787.625 115.054298 304371.0 116.06176 134976.375 117.053123 169232.84375 117.070099 45643136.0 119.085037 141851.40625 129.069763 212922.21875 130.821548 127750.367188 131.085541 21146688.0 132.102036 1144419.125 133.105362 439565.90625 138.065918 258370.828125 145.101196 1861057.125 152.081787 874190.1875 156.076767 3550519.5 159.116425 182895.375 160.988129 133418.0 164.08168 832106.75 180.07634 1157407.75 181.107956 948129.75 192.07663 395033.15625 196.311325 141549.375 198.087524 1695498.625 201.148453 207244.359375 201.163589 14693606.0 209.103378 343536.0 210.087036 3661406.0 227.113495 2285903.25 230.190948 200306.78125 290.211029 693968.8125 310.226807 174775.265625 331.703979 128703.578125 349.117493 136864.703125 356.233551 272858.40625 410.24353 991731.5 427.269958 9003077.0 441.838806 156700.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016355811 PEPMASS=376.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C21H33N3O3/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-24-19(20(25)26)13-9-14-23-21(22)27/h5,7-8,10-11,15,19,24H,2-4,6,9,12-14,16H2,1H3,(H,25,26)(H3,22,23,27)/t19-/m0/s1 INCHIAUX=HSBPRPBQRVRJEV-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:2812 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355811 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355811 SCANS=12784 50.163658 1765.406128 56.586269 1751.953125 61.653358 1855.384155 76.438423 1902.398438 92.55275 7294.145508 101.414627 2111.154541 103.542702 1923.347046 116.413132 2198.958008 117.070084 52776.597656 131.085388 19242.398438 133.100647 3147.148926 159.076706 3225.699951 167.216736 3172.514404 182.692001 2583.716797 201.164047 25707.984375 225.954987 2394.229004 261.442139 2565.539307 333.042084 2591.380371 376.261597 3527.689209 END IONS BEGIN IONS TITLE=CCMSLIB00016355812 PEPMASS=376.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C21H33N3O3/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-24-19(20(25)26)13-9-14-23-21(22)27/h5,7-8,10-11,15,19,24H,2-4,6,9,12-14,16H2,1H3,(H,25,26)(H3,22,23,27)/t19-/m0/s1 INCHIAUX=HSBPRPBQRVRJEV-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355812 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355812 SCANS=12785 52.249371 16656.609375 55.080601 17143.613281 59.774429 14282.330078 70.065811 36666.316406 70.174942 18037.121094 72.479279 17749.199219 72.973099 17835.345703 85.10199 24407.201172 85.108421 17811.111328 91.054893 186230.953125 92.550697 88944.054688 105.070152 105049.9375 113.071167 101851.3125 115.054153 73346.570312 115.086746 49404.019531 117.053223 29781.869141 117.070107 7866194.0 119.08567 46170.292969 126.091248 129568.8125 129.698074 24958.400391 131.085541 3339508.25 138.761459 22380.503906 142.16716 18885.712891 143.117996 216098.171875 145.101242 336309.46875 159.076279 670515.4375 159.117188 49371.0 164.64679 22738.015625 176.102692 96101.179688 201.163681 3346003.75 207.278 23888.957031 309.593414 24417.767578 359.231873 44299.457031 371.964691 20975.115234 376.258148 186660.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016355813 PEPMASS=376.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C21H33N3O3/c1-2-3-4-6-12-18(15-17-10-7-5-8-11-17)16-24-19(20(25)26)13-9-14-23-21(22)27/h5,7-8,10-11,15,19,24H,2-4,6,9,12-14,16H2,1H3,(H,25,26)(H3,22,23,27)/t19-/m0/s1 INCHIAUX=HSBPRPBQRVRJEV-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355813 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355813 SCANS=12786 59.501228 61211.574219 69.441063 68448.59375 70.065903 190486.1875 78.646309 53279.945312 82.173882 59355.636719 85.101913 76373.882812 91.054893 530719.0 92.554207 202757.890625 94.880119 59003.867188 97.101593 145994.609375 105.070107 302671.78125 113.071342 388907.1875 114.055893 82238.484375 115.054611 173460.625 115.087143 170123.078125 117.034126 67433.828125 117.053177 100475.289062 117.070107 25295222.0 117.087051 164481.34375 119.085709 136479.390625 131.085541 11193856.0 145.100952 1114786.75 159.076324 2368049.25 159.116257 123939.4375 176.102707 453008.59375 184.943253 70467.890625 201.163605 11555258.0 359.233276 164637.25 376.259766 719892.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355814 PEPMASS=384.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C24H33NO3/c1-3-4-5-7-12-20(15-19-10-8-6-9-11-19)17-25(2)18-24(28)21-13-14-22(26)23(27)16-21/h6,8-11,13-16,24,26-28H,3-5,7,12,17-18H2,1-2H3 INCHIAUX=ADSCGEHZLOYICY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355814 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355814 SCANS=12787 51.044861 3082.990479 57.070621 5381.202637 62.399681 3416.435791 69.070671 5265.88623 90.84758 3335.987305 91.054802 368675.59375 91.059433 5922.708984 92.55201 7389.122559 95.049911 5217.133301 96.061562 5614.807129 97.232353 4333.930176 102.426559 3524.096924 105.070236 142826.078125 106.065697 25654.458984 116.07077 5052.836914 117.069992 56839.859375 117.386497 3805.258057 118.066017 5756.362793 118.073547 42731.679688 119.049347 39795.644531 119.077492 8298.786133 119.085541 52726.984375 121.064949 56486.117188 123.044197 79534.273438 123.114601 4213.549805 126.480652 4511.574707 127.050247 8542.386719 131.085251 25436.490234 132.088715 16641.054688 133.101517 19664.666016 134.781998 3616.212646 136.075729 143736.421875 147.044067 65438.332031 147.11705 12713.484375 150.091339 104293.835938 162.038223 13853.998047 165.054581 254449.28125 173.070114 5390.501953 178.08609 32191.537109 182.081131 99721.375 183.482727 3983.836426 201.066055 14923.441406 201.163895 16285.84375 201.875 5204.601074 202.166702 9816.025391 203.171204 6947.867188 206.081879 14961.631836 220.205841 69890.117188 223.107773 18741.429688 233.092621 6272.166504 247.180939 5694.771484 259.071136 10489.079102 285.121307 6335.544434 335.087189 28795.398438 338.247345 317935.4375 338.28949 8420.820312 367.117188 16406.103516 384.147614 16399.744141 384.25293 1338047.25 384.77124 4570.526855 407.700714 4050.126709 END IONS BEGIN IONS TITLE=CCMSLIB00016355815 PEPMASS=384.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C24H33NO3/c1-3-4-5-7-12-20(15-19-10-8-6-9-11-19)17-25(2)18-24(28)21-13-14-22(26)23(27)16-21/h6,8-11,13-16,24,26-28H,3-5,7,12,17-18H2,1-2H3 INCHIAUX=ADSCGEHZLOYICY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:553 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355815 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355815 SCANS=12788 55.307289 3641.04248 57.070702 17103.285156 58.38575 3682.932373 69.070618 11906.121094 70.327377 4007.585205 77.300957 4720.131348 83.086281 4027.765137 87.077263 4255.360352 91.054787 1005661.9375 92.550636 11453.110352 95.049438 11548.649414 96.061607 8972.425781 103.054657 4090.858887 105.070267 436812.03125 106.065598 20528.902344 117.070084 91801.90625 118.065392 10135.172852 118.073273 63677.035156 119.049377 133380.9375 119.077171 18065.726562 119.085632 155324.5 121.064987 149760.59375 123.044228 224118.5 127.050499 7227.05957 131.085587 35376.285156 132.08902 32904.214844 133.064651 4867.675293 133.091766 7338.205078 133.101257 65699.539062 136.064713 5718.226562 136.067749 7130.106445 136.075653 454206.3125 136.111771 7937.566895 147.043945 197139.484375 147.116943 34384.203125 150.091339 298809.0625 159.140823 4133.44873 161.132736 12972.554688 162.038467 14301.178711 165.043472 9204.21875 165.05455 716205.0625 173.070633 7829.428223 178.0858 33808.125 182.081116 279213.3125 201.065857 5700.26709 201.163788 15174.416992 202.166824 14311.964844 203.17067 9501.201172 206.081757 6116.967285 209.53656 5511.141113 220.188187 3675.369385 220.205841 202547.28125 223.108322 9730.554688 247.180923 8205.111328 259.069397 5911.603027 335.090179 20507.669922 338.247345 887334.75 367.118805 9210.466797 384.150543 25830.21875 384.170715 19304.726562 384.252899 3179305.0 384.335236 16426.519531 384.355286 22299.681641 END IONS BEGIN IONS TITLE=CCMSLIB00016355816 PEPMASS=384.253 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C24H33NO3/c1-3-4-5-7-12-20(15-19-10-8-6-9-11-19)17-25(2)18-24(28)21-13-14-22(26)23(27)16-21/h6,8-11,13-16,24,26-28H,3-5,7,12,17-18H2,1-2H3 INCHIAUX=ADSCGEHZLOYICY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355816 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355816 SCANS=12789 51.051529 2201.902588 51.293049 1935.037964 53.036221 2353.827148 57.07069 2391.209229 59.956921 2136.429443 64.295357 2387.513184 80.511772 2024.095825 82.924988 2649.344727 88.02124 2212.921387 91.054787 119933.75 95.015289 2277.126465 105.070236 48891.308594 106.065498 18977.363281 107.068916 3858.314453 107.798309 2861.33252 117.070107 71548.890625 118.073357 19700.992188 119.049026 12924.287109 119.077477 4659.236328 119.085373 19439.779297 120.080933 5157.314941 121.064758 16953.576172 123.044273 22885.019531 127.05027 5743.346191 131.085464 30675.015625 132.088791 7951.289551 133.092407 3194.60376 133.101227 9853.962891 136.075546 44020.0625 146.059906 3630.421875 147.043823 20173.619141 147.116653 5811.976074 150.0914 31546.464844 150.127701 2389.120605 151.07515 5056.362305 154.158508 2446.241455 157.139389 2711.655273 160.043076 4679.711914 161.045944 5891.473633 162.038376 10469.930664 165.041107 5087.995117 165.054565 77161.71875 166.085709 2817.154053 173.07045 5137.359863 178.08577 18033.166016 182.081268 30223.318359 188.143723 7196.875488 201.066467 6679.416504 201.163528 20542.328125 202.167419 7243.944336 203.170746 4148.805176 206.080688 10407.945312 219.076675 3230.047119 220.205429 22486.464844 223.107544 10053.089844 233.091125 5794.276855 247.180054 29669.798828 249.070145 2612.763184 251.086533 3465.716553 257.023956 2661.06665 259.071533 4969.998047 276.402222 3043.675293 285.12677 3456.328857 335.087677 14005.202148 338.247406 93752.039062 366.245483 4531.081055 367.114166 11521.628906 384.146912 9175.100586 384.25296 429301.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016355817 PEPMASS=363.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C21H34N2O3/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)16-23-20(21(25)26)13-12-19(24)15-22/h5,7-10,14,19-20,23-24H,2-4,6,11-13,15-16,22H2,1H3,(H,25,26)/t19?,20-/m0/s1 INCHIAUX=IYMSRSAVZMXIJR-ANYOKISRSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355817 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355817 SCANS=12790 55.055119 76028.351562 88.890671 64355.960938 89.641479 77944.960938 91.054672 722186.6875 92.554459 169969.46875 97.10154 103352.171875 105.070473 503416.0 109.101479 79042.398438 115.054428 246849.546875 117.052803 252090.1875 117.070099 37788196.0 117.092056 111256.359375 117.101593 75906.15625 119.085587 208243.703125 128.07074 426491.6875 131.085526 17010974.0 145.101257 1651892.25 159.116547 202961.515625 163.107422 280060.0625 201.163589 17353794.0 352.025726 73925.351562 363.263458 2375404.75 363.298553 45128.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016355818 PEPMASS=363.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C21H34N2O3/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)15-23-16-19(24)12-13-20(22)21(25)26/h5,7-10,14,19-20,23-24H,2-4,6,11-13,15-16,22H2,1H3,(H,25,26)/t19?,20-/m0/s1 INCHIAUX=CJTGZUCZNFQTNV-ANYOKISRSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355818 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355818 SCANS=12791 55.055119 76028.351562 88.890671 64355.960938 89.641479 77944.960938 91.054672 722186.6875 92.554459 169969.46875 97.10154 103352.171875 105.070473 503416.0 109.101479 79042.398438 115.054428 246849.546875 117.052803 252090.1875 117.070099 37788196.0 117.092056 111256.359375 117.101593 75906.15625 119.085587 208243.703125 128.07074 426491.6875 131.085526 17010974.0 145.101257 1651892.25 159.116547 202961.515625 163.107422 280060.0625 201.163589 17353794.0 352.025726 73925.351562 363.263458 2375404.75 363.298553 45128.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016355819 PEPMASS=345.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCCNC(C)=O INCHI=InChI=1S/C22H36N2O/c1-3-4-5-8-15-22(18-21-13-9-6-10-14-21)19-23-16-11-7-12-17-24-20(2)25/h6,9-10,13-14,18,23H,3-5,7-8,11-12,15-17,19H2,1-2H3,(H,24,25) INCHIAUX=JZKPRTXCNLFYJI-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355819 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355819 SCANS=12792 58.17868 402172.34375 77.190361 472983.5625 82.225906 450093.96875 86.096687 577556.0625 91.054604 2761777.0 92.551491 3360879.0 97.101318 563066.4375 97.812828 474324.9375 105.070328 1547102.0 115.054863 844684.8125 117.070061 120599744.0 119.085632 612583.125 128.10701 2236719.5 131.08551 55850208.0 134.037186 468191.5 145.101166 6323884.5 145.133316 4584936.5 159.117233 729530.5 164.694229 574491.5 180.165863 560924.1875 201.163574 57693564.0 345.289307 24363356.0 369.036163 522214.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016355820 PEPMASS=367.271 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCCNC(C)=O INCHI=InChI=1S/C22H36N2O/c1-3-4-5-8-15-22(18-21-13-9-6-10-14-21)19-23-16-11-7-12-17-24-20(2)25/h6,9-10,13-14,18,23H,3-5,7-8,11-12,15-17,19H2,1-2H3,(H,24,25) INCHIAUX=JZKPRTXCNLFYJI-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355820 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355820 SCANS=12793 53.178768 2127.815918 55.055069 4148.899414 56.373779 1998.241455 57.070721 4904.310547 57.289822 2111.683105 61.396751 2524.530762 69.070663 15114.575195 70.83062 2433.230957 71.086227 3876.871826 72.045311 3454.200684 83.086227 18673.091797 84.081284 2141.735107 86.096947 30393.238281 91.816467 2973.406738 92.553207 3605.860352 97.101486 18480.019531 98.128838 2192.319824 105.070557 3030.88501 111.117126 11037.570312 113.087921 2312.248047 117.070061 111855.109375 118.073547 2762.898926 128.107025 75147.03125 131.085526 53634.457031 133.100372 3173.427002 134.096313 2627.007324 145.101959 4089.881592 145.133423 214911.453125 150.091278 3104.27832 157.133514 4399.866211 167.118042 4410.745117 201.163788 38642.566406 202.166519 2864.692871 301.179077 2450.197998 322.25174 3883.478271 367.271545 801640.5625 367.367371 214976.421875 368.116302 2492.60791 390.415466 2631.217041 END IONS BEGIN IONS TITLE=CCMSLIB00016355821 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C20H29NO4/c1-3-4-5-7-12-18(13-17-10-8-6-9-11-17)14-21-19(20(23)24)15-25-16(2)22/h6,8-11,13,19,21H,3-5,7,12,14-15H2,1-2H3,(H,23,24)/t19-/m0/s1 INCHIAUX=PDQYELQHNWVQJH-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355821 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355821 SCANS=12794 51.585838 3880.13208 54.299549 2836.001953 57.040169 2959.800293 60.20055 3209.564209 62.875469 3732.497314 72.662773 3033.756104 79.833618 3374.169189 88.039803 4409.72998 91.054733 59732.421875 91.910873 4586.288574 92.549187 10930.307617 92.555511 6817.296387 95.236397 3542.318359 97.101593 5852.947266 99.421066 3316.547852 105.070122 26059.207031 106.050133 3615.072754 109.101486 5698.307129 115.054703 16783.921875 117.070129 2028546.875 117.087593 14070.65918 119.0858 8708.830078 128.107239 10361.761719 129.287247 4177.564941 130.077881 3684.576904 131.085571 847055.25 144.080887 4896.323242 145.08429 8492.770508 145.101074 84362.78125 148.060806 7462.720703 151.074905 5408.269043 159.116623 12456.982422 162.127274 4137.719238 166.93248 3610.210938 201.163666 568572.6875 253.322479 4022.129883 289.269867 5299.977539 340.644928 3795.734619 348.236053 4787.694336 348.308533 130592.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016355822 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C20H29NO4/c1-3-4-5-7-12-18(13-17-10-8-6-9-11-17)14-21-19(20(23)24)15-25-16(2)22/h6,8-11,13,19,21H,3-5,7,12,14-15H2,1-2H3,(H,23,24)/t19-/m0/s1 INCHIAUX=PDQYELQHNWVQJH-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355822 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355822 SCANS=12795 68.303383 118371.84375 91.054802 1184627.75 92.549438 450110.09375 92.55558 336384.25 97.10154 267867.28125 105.070267 559568.5625 106.049477 154583.78125 115.054451 418490.0625 117.070107 50813024.0 117.087044 289942.1875 119.085732 193379.46875 128.107483 143498.84375 131.085541 20894174.0 145.101181 2073441.75 159.116501 185343.34375 201.163651 15337452.0 201.179504 168462.046875 201.190811 211412.09375 348.26828 195852.28125 348.307953 2020663.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355823 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C20H29NO4/c1-3-4-5-7-12-18(13-17-10-8-6-9-11-17)14-21-19(20(23)24)15-25-16(2)22/h6,8-11,13,19,21H,3-5,7,12,14-15H2,1-2H3,(H,23,24)/t19-/m0/s1 INCHIAUX=PDQYELQHNWVQJH-IBGZPJMESA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:2783 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355823 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355823 SCANS=12796 88.249443 1953.51709 94.419991 1754.779541 101.895859 1825.428955 104.273697 2064.809814 115.850906 2066.465332 117.070183 59219.042969 118.51152 2264.262207 124.069473 2159.178955 131.085526 26020.71875 133.100891 4820.293945 136.061676 66018.054688 136.069473 1984.087036 162.510056 2187.782471 164.786224 2397.457764 201.122833 2063.802979 201.163895 14601.394531 203.010681 2352.808838 203.029907 2164.080322 327.531525 2101.682861 348.071564 3082.355225 END IONS BEGIN IONS TITLE=CCMSLIB00016355824 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCC(O)c1ccccc1 INCHI=InChI=1S/C23H31NO/c1-2-3-4-7-14-21(17-20-12-8-5-9-13-20)18-24-19-23(25)22-15-10-6-11-16-22/h5-6,8-13,15-17,23-25H,2-4,7,14,18-19H2,1H3 INCHIAUX=VXFFMDOOCICQJB-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355824 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355824 SCANS=12797 65.016563 26883.224609 91.054718 420434.59375 92.551842 219841.109375 96.690659 33557.570312 97.101532 57571.648438 105.07016 205050.453125 109.101357 43438.859375 115.05455 98705.179688 116.062729 43321.925781 117.070091 15108719.0 117.901909 32528.0 119.085861 114092.5 119.997467 27202.236328 120.081062 129042.5 131.085541 6289184.0 140.143372 50081.054688 140.213089 32859.265625 145.101105 603864.3125 159.116577 56106.320312 166.58165 30274.341797 201.16362 5807253.5 238.17453 29488.388672 320.236786 42580.066406 327.919983 35605.914062 338.246277 434674.53125 338.283356 306240.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016355825 PEPMASS=338.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCC(O)c1ccccc1 INCHI=InChI=1S/C23H31NO/c1-2-3-4-7-14-21(17-20-12-8-5-9-13-20)18-24-19-23(25)22-15-10-6-11-16-22/h5-6,8-13,15-17,23-25H,2-4,7,14,18-19H2,1H3 INCHIAUX=VXFFMDOOCICQJB-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355825 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355825 SCANS=12798 92.551193 3301.467041 94.783737 2376.070068 117.069992 31094.585938 131.0858 13967.977539 201.163284 5358.469727 207.972366 14927.694336 244.157303 2343.700439 254.599533 2292.736084 269.943726 3455.908936 296.400787 2703.043945 338.212402 2467.876709 END IONS BEGIN IONS TITLE=CCMSLIB00016355826 PEPMASS=342.182 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCOP(=O)(O)O INCHI=InChI=1S/C17H28NO4P/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-18-12-13-22-23(19,20)21/h5,7-10,14,18H,2-4,6,11-13,15H2,1H3,(H2,19,20,21) INCHIAUX=QTTFFMVGTDXQCJ-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1248 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355826 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355826 SCANS=12799 61.26667 14968.739258 66.970673 16964.310547 91.054626 135758.53125 92.548531 28422.154297 92.554497 44994.425781 105.070282 82678.601562 107.140999 16103.667969 115.054703 43264.523438 117.070107 6964205.0 119.085518 41492.609375 120.08094 277656.28125 121.084549 39228.46875 122.710274 17834.859375 129.069748 20754.296875 131.085526 2829365.25 138.09111 94596.117188 142.026321 250024.890625 145.10112 277628.5 147.061966 27134.658203 151.075317 442024.6875 159.116547 32777.222656 168.102036 80496.882812 178.103119 106087.453125 188.087646 34548.929688 196.113083 29579.728516 201.163651 2281543.0 205.114319 35475.390625 266.778656 17653.142578 342.182068 56137.25 342.303406 32684.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016355827 PEPMASS=386.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C18H28NO6P/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)13-19-17(18(20)21)14-25-26(22,23)24/h5,7-10,12,17,19H,2-4,6,11,13-14H2,1H3,(H,20,21)(H2,22,23,24)/t17-/m0/s1 INCHIAUX=MMHRTUURCKAWJH-KRWDZBQOSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355827 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355827 SCANS=12800 50.711712 17238.150391 53.71394 17634.189453 58.826611 15672.250977 73.08709 17115.648438 88.039917 544137.875 91.054817 171511.078125 92.052658 18863.025391 92.551514 117880.132812 104.992058 24047.609375 105.070374 87825.34375 106.621712 21995.080078 111.460617 21369.921875 115.054787 42289.761719 117.053223 36673.433594 117.070137 7962208.5 119.085793 30267.660156 129.070236 27890.996094 131.085571 3339242.25 132.00325 69517.484375 145.10112 305545.625 149.02446 22653.779297 186.016144 227850.8125 192.024124 215830.0 201.163651 2712218.25 210.113419 22406.392578 213.900635 24264.298828 290.145355 21241.521484 341.213837 23629.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016355828 PEPMASS=400.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C19H30NO6P/c1-3-4-5-7-12-17(13-16-10-8-6-9-11-16)14-20-18(19(21)22)15(2)26-27(23,24)25/h6,8-11,13,15,18,20H,3-5,7,12,14H2,1-2H3,(H,21,22)(H2,23,24,25)/t15-,18+/m1/s1 INCHIAUX=BLENGGSEBUDPRK-QAPCUYQASA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355828 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355828 SCANS=12801 51.023998 21618.349609 56.05035 54513.308594 61.51585 22290.986328 61.966591 21419.707031 70.241814 24093.908203 90.876381 23165.556641 91.054611 283559.625 92.550507 137952.140625 93.934517 26912.892578 97.101562 50103.730469 100.272072 28985.294922 102.048492 68684.515625 102.055359 1511055.375 105.070412 156897.671875 105.076424 30223.039062 111.907738 27113.634766 115.054764 76262.8125 117.070099 13899213.0 117.086983 88758.570312 119.085617 47004.132812 131.085526 5511955.0 142.762558 28460.753906 145.101105 526360.125 159.116959 63246.992188 196.651733 26765.042969 200.031281 256009.5625 201.163605 4594345.5 205.017212 25445.080078 208.353928 28118.353516 302.210449 37942.074219 363.149384 28936.933594 END IONS BEGIN IONS TITLE=CCMSLIB00016355829 PEPMASS=422.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C19H30NO6P/c1-3-4-5-7-12-17(13-16-10-8-6-9-11-16)14-20-18(19(21)22)15(2)26-27(23,24)25/h6,8-11,13,15,18,20H,3-5,7,12,14H2,1-2H3,(H,21,22)(H2,23,24,25)/t15-,18+/m1/s1 INCHIAUX=BLENGGSEBUDPRK-QAPCUYQASA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch3_P7_C4.mzML:scan:1454 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355829 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355829 SCANS=12802 52.816441 16748.744141 59.47813 18030.337891 70.937912 16495.529297 77.422493 15616.371094 78.032097 113020.90625 78.371727 18155.253906 86.964241 16628.574219 91.054764 109225.984375 92.548714 42134.671875 92.554741 45065.992188 96.042389 22050.638672 104.24984 18239.591797 105.070053 47116.195312 117.070084 4116902.5 120.957176 28896.701172 120.966217 1006055.125 120.975418 23314.076172 123.029549 24559.458984 124.037033 502159.5 126.4627 19953.300781 131.08551 1860616.125 145.101135 163108.453125 159.116821 28141.080078 161.52803 21089.671875 168.076614 20374.640625 176.008423 20019.068359 190.649475 19168.996094 201.148712 12152.407227 201.163513 910248.8125 205.394135 19930.53125 221.996109 16023.538086 222.013535 805878.0625 222.035431 39979.652344 241.156052 31323.587891 280.202148 74327.59375 296.198761 100464.421875 298.214264 152091.796875 307.167175 29620.828125 321.123474 25161.890625 324.192902 4272449.5 422.1698 605437.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355830 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C11H15NO3/c1-8(7-13)12-10(11(14)15)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=VXAGLYRUBBWDLD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1384 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355830 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355830 SCANS=12803 51.380661 9844.644531 57.88549 11899.119141 58.065979 22204.861328 74.060707 14339.621094 76.076347 208568.84375 79.054993 32670.457031 83.060837 18067.09375 88.076057 16564.269531 92.549553 26955.931641 92.555367 23705.130859 95.050369 12047.017578 95.060783 190153.96875 98.09684 45690.804688 105.070084 30756.824219 106.065308 58442.675781 107.04937 124561.351562 110.096413 16995.316406 112.087158 12996.333008 116.106956 43613.71875 121.064987 33483.230469 123.044212 401926.59375 128.107025 1211379.375 129.069901 72088.632812 131.048996 19521.767578 133.064545 21135.617188 135.033401 26459.214844 135.043976 801034.25 137.059174 80310.28125 138.102295 20913.382812 145.064758 15328.216797 145.230682 13039.917969 146.095917 34421.957031 147.080368 78903.789062 149.059555 29789.169922 151.074951 24641.347656 152.069931 18036.783203 157.064606 209934.609375 160.051559 45284.691406 163.075348 36649.085938 164.09259 26717.378906 164.106918 1046093.125 164.121124 29082.148438 165.090698 174647.65625 168.113129 36423.511719 174.091049 41019.1875 175.075195 1269677.25 177.077942 24180.597656 190.133881 51309.53125 192.101715 1615758.125 192.149185 164915.328125 193.066925 15201.405273 193.085831 1032368.5 208.144836 53470.066406 210.070709 37813.867188 210.112381 3894582.25 210.159912 4353200.0 214.687225 16751.318359 END IONS BEGIN IONS TITLE=CCMSLIB00016355831 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C11H15NO3/c1-8(7-13)12-10(11(14)15)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=VXAGLYRUBBWDLD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355831 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355831 SCANS=12804 51.533192 44222.378906 58.065929 235330.765625 67.431969 59589.378906 70.247551 50898.664062 74.628433 58761.878906 76.07637 2305079.25 76.08075 84355.21875 79.05484 507594.40625 81.819023 52055.269531 90.214897 59211.46875 92.54985 183356.1875 95.049438 84856.859375 106.065376 735348.75 107.049469 1865980.875 121.064842 402716.40625 135.044022 10218588.0 146.096008 300557.8125 152.070786 192082.4375 153.054184 98402.296875 164.106903 12602412.0 192.102188 246382.765625 210.112244 7087283.0 210.158386 165910.015625 222.662964 63881.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016355832 PEPMASS=232.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C11H15NO3/c1-8(7-13)12-10(11(14)15)9-5-3-2-4-6-9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15) INCHIAUX=VXAGLYRUBBWDLD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355832 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355832 SCANS=12805 53.971001 33331.351562 57.686871 31244.613281 61.920898 32555.912109 81.645187 36848.789062 92.549217 75008.523438 92.554031 40611.136719 98.058067 2478633.5 98.063477 43180.277344 105.396973 42321.710938 118.81572 35123.222656 129.031036 401965.84375 130.868149 39773.003906 157.025848 965144.3125 157.758209 39306.171875 175.036423 193128.84375 188.104294 175656.984375 214.083801 162638.90625 232.094162 4907609.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355833 PEPMASS=285.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C12H16N2O6/c1-7(6-15)13-9(12(17)18)4-8-2-3-11(16)10(5-8)14(19)20/h2-3,5,7,9,13,15-16H,4,6H2,1H3,(H,17,18)/t7?,9-/m0/s1 INCHIAUX=GJMLFDXXBSIKQA-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1414 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355833 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355833 SCANS=12806 53.433472 2112.182373 60.53867 2232.054443 66.114082 2338.460205 71.442802 2410.088379 71.98037 2395.923584 71.98378 5323.49707 72.94545 2593.147705 74.192299 2108.220703 79.015778 2430.716553 81.909737 2294.789307 86.016907 11206.604492 86.878227 2305.667236 90.978317 4459.276367 92.552643 8244.317383 117.046501 11537.413086 120.336182 2993.40625 128.921158 2364.811768 133.052963 3605.326416 135.056152 3618.974854 136.040436 6477.746094 137.848953 2442.831543 148.040848 11097.164062 148.112595 6018.947754 154.003906 2724.043213 154.048752 4456.699707 163.050369 5760.234375 163.237961 2558.699951 164.035721 10764.986328 166.050354 4910.036133 167.063812 2442.968262 168.029129 33467.945312 180.500076 3139.462402 181.037323 4890.661621 181.060562 294986.46875 186.040939 2702.39209 203.740128 2449.226807 210.0392 26068.740234 221.091827 66368.367188 222.127197 25765.480469 227.06572 15525.694336 239.10231 691739.5625 267.095612 21187.832031 285.106598 277705.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355834 PEPMASS=249.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CO)c2c1 INCHI=InChI=1S/C14H20N2O2/c1-10(9-17)15-6-5-11-8-16-14-4-3-12(18-2)7-13(11)14/h3-4,7-8,10,15-17H,5-6,9H2,1-2H3 INCHIAUX=GIHWPUKYBDNTHL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355834 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355834 SCANS=12807 62.71595 3948.019775 70.065804 12451.522461 83.842018 4966.733887 84.02066 4536.95752 86.876953 4948.811523 88.076241 595854.75 88.080544 6778.73877 89.04213 4323.222168 91.055367 6696.811523 92.550789 7308.166992 99.836189 4677.487305 105.070168 22434.431641 108.19001 4806.271973 118.065323 11363.741211 121.064812 8666.364258 125.049858 4797.507324 128.143707 7093.611816 130.065399 21358.490234 130.165543 4772.186523 131.072601 21883.636719 143.072769 36479.960938 144.081116 10070.519531 146.096252 21386.816406 148.075439 68133.3125 159.067734 150443.015625 160.075806 8801.713867 162.091171 570784.3125 162.101578 10377.587891 162.127045 7182.447266 174.024567 7529.187012 174.050507 12014.419922 174.059692 43489.410156 174.066727 28209.253906 174.091187 6701588.0 174.116028 44751.523438 174.122574 46147.269531 174.13089 18383.367188 204.138718 5674.194336 249.131516 13489.695312 249.138367 12730.197266 249.1595 656138.4375 249.199326 22023.576172 END IONS BEGIN IONS TITLE=CCMSLIB00016355835 PEPMASS=249.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CO)c2c1 INCHI=InChI=1S/C14H20N2O2/c1-10(9-17)15-6-5-11-8-16-14-4-3-12(18-2)7-13(11)14/h3-4,7-8,10,15-17H,5-6,9H2,1-2H3 INCHIAUX=GIHWPUKYBDNTHL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:957 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355835 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355835 SCANS=12808 55.28397 205205.109375 59.31868 168615.65625 66.672997 210655.125 68.820267 198601.234375 70.370644 193084.90625 88.070801 468571.4375 88.076248 9626818.0 92.54995 616773.5 96.559647 198040.78125 100.762253 247697.578125 130.065536 350528.53125 131.073212 402773.90625 142.064392 294883.875 143.073013 745414.5 144.080414 353092.09375 148.075684 1252177.875 159.067703 3570261.75 162.07756 462927.34375 162.091187 10384085.0 174.059677 946929.3125 174.066971 430292.125 174.091217 135436640.0 174.122101 943477.5 245.460861 268424.6875 249.159363 10545145.0 249.185181 531617.375 261.306732 248025.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355836 PEPMASS=249.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNC(C)CO)c2c1 INCHI=InChI=1S/C14H20N2O2/c1-10(9-17)15-6-5-11-8-16-14-4-3-12(18-2)7-13(11)14/h3-4,7-8,10,15-17H,5-6,9H2,1-2H3 INCHIAUX=GIHWPUKYBDNTHL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355836 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355836 SCANS=12809 55.424648 10503.141602 58.442871 10054.94043 60.5695 11307.12793 62.665138 12158.542969 87.044632 95896.546875 88.06823 15242.557617 88.076279 834338.625 92.552307 31684.414062 105.070236 401804.03125 106.07357 81621.328125 130.065231 19531.53125 131.072815 26079.71875 143.073059 47968.613281 144.080505 46674.941406 145.084381 31969.384766 146.096497 649556.25 147.080643 16439.40625 148.075439 73226.914062 148.112167 21992.4375 159.067825 213231.734375 162.077591 26750.183594 162.091232 738943.5625 163.123138 70472.757812 174.05986 58369.679688 174.067047 41078.167969 174.091263 9333656.0 174.124939 378546.75 174.140503 17842.003906 190.086273 33087.601562 204.138397 18663.621094 205.61824 15990.367188 207.120087 24342.359375 208.133026 50845.34375 231.12056 79917.328125 249.1315 163221.484375 249.159302 2543658.5 249.19545 239430.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016355837 PEPMASS=189.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NCCCCN INCHI=InChI=1S/C8H20N4O/c1-7(6-13)12-8(10)11-5-3-2-4-9/h7,13H,2-6,9H2,1H3,(H3,10,11,12) INCHIAUX=JMSMPLLGISLOPT-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355837 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355837 SCANS=12810 60.0564 368806.375 66.425583 85032.648438 66.585709 70914.867188 72.081482 1453773.625 75.992729 80271.601562 81.786163 73791.3125 84.081467 206189.015625 92.551979 385734.96875 97.076523 780077.5 97.428589 84596.0625 112.112358 503711.15625 114.102814 18999802.0 130.085983 264679.5625 130.12265 20400032.0 132.950256 81341.492188 144.113144 836718.8125 155.119385 88745.421875 172.108063 219109.96875 172.144241 708765.375 180.182693 93993.148438 189.134796 1265737.875 189.170792 12730094.0 199.224548 94198.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016355838 PEPMASS=189.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NCCCCN INCHI=InChI=1S/C8H20N4O/c1-7(6-13)12-8(10)11-5-3-2-4-9/h7,13H,2-6,9H2,1H3,(H3,10,11,12) INCHIAUX=JMSMPLLGISLOPT-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355838 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355838 SCANS=12811 50.30114 79512.109375 51.285351 80187.796875 54.942081 76480.90625 60.056419 580176.8125 61.005138 82468.046875 72.081543 2008150.875 73.907669 94468.9375 84.985161 90382.609375 88.770157 104381.070312 92.551773 225874.828125 94.476486 96595.625 97.076408 1438371.25 112.112282 742309.8125 114.102814 25836894.0 130.12265 28464730.0 172.144241 1255754.0 176.841614 128212.695312 189.170822 16719869.0 205.092941 104668.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016355839 PEPMASS=211.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NCCCCN INCHI=InChI=1S/C8H20N4O/c1-7(6-13)12-8(10)11-5-3-2-4-9/h7,13H,2-6,9H2,1H3,(H3,10,11,12) INCHIAUX=JMSMPLLGISLOPT-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355839 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355839 SCANS=12812 50.311211 1444.737671 60.79319 1652.926758 65.245987 1505.731079 65.611076 1814.563721 70.204742 1715.096558 72.081108 1991.950928 72.695183 1560.110962 75.134811 1686.095337 85.794937 1529.689209 86.66375 1982.676147 92.548172 2675.075195 92.553833 5492.126465 101.853706 1659.984253 102.119713 1600.609863 102.977402 1543.415405 114.102837 10085.419922 118.689651 1973.262451 125.058777 1871.553589 136.047318 2287.767578 136.075577 5560.738281 148.075287 2124.977539 152.068481 3435.7854 160.075638 16212.458008 165.110352 3730.762451 166.09494 17608.322266 169.13089 41765.445312 169.985809 18759.871094 176.079193 21627.078125 193.105621 10651.706055 194.089706 12430.234375 194.126663 2250.037109 211.096527 2880.678955 211.118073 63676.207031 211.152786 322352.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355840 PEPMASS=189.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCNC(=N)N INCHI=InChI=1S/C8H20N4O/c1-7(6-13)11-4-2-3-5-12-8(9)10/h7,11,13H,2-6H2,1H3,(H4,9,10,12) INCHIAUX=ANALONPEHDSRQM-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355840 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355840 SCANS=12813 60.0564 368806.375 66.425583 85032.648438 66.585709 70914.867188 72.081482 1453773.625 75.992729 80271.601562 81.786163 73791.3125 84.081467 206189.015625 92.551979 385734.96875 97.076523 780077.5 97.428589 84596.0625 112.112358 503711.15625 114.102814 18999802.0 130.085983 264679.5625 130.12265 20400032.0 132.950256 81341.492188 144.113144 836718.8125 155.119385 88745.421875 172.108063 219109.96875 172.144241 708765.375 180.182693 93993.148438 189.134796 1265737.875 189.170792 12730094.0 199.224548 94198.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016355841 PEPMASS=189.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCNC(=N)N INCHI=InChI=1S/C8H20N4O/c1-7(6-13)11-4-2-3-5-12-8(9)10/h7,11,13H,2-6H2,1H3,(H4,9,10,12) INCHIAUX=ANALONPEHDSRQM-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355841 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355841 SCANS=12814 50.30114 79512.109375 51.285351 80187.796875 54.942081 76480.90625 60.056419 580176.8125 61.005138 82468.046875 72.081543 2008150.875 73.907669 94468.9375 84.985161 90382.609375 88.770157 104381.070312 92.551773 225874.828125 94.476486 96595.625 97.076408 1438371.25 112.112282 742309.8125 114.102814 25836894.0 130.12265 28464730.0 172.144241 1255754.0 176.841614 128212.695312 189.170822 16719869.0 205.092941 104668.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016355842 PEPMASS=211.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCNC(=N)N INCHI=InChI=1S/C8H20N4O/c1-7(6-13)11-4-2-3-5-12-8(9)10/h7,11,13H,2-6H2,1H3,(H4,9,10,12) INCHIAUX=ANALONPEHDSRQM-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1866 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355842 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355842 SCANS=12815 50.311211 1444.737671 60.79319 1652.926758 65.245987 1505.731079 65.611076 1814.563721 70.204742 1715.096558 72.081108 1991.950928 72.695183 1560.110962 75.134811 1686.095337 85.794937 1529.689209 86.66375 1982.676147 92.548172 2675.075195 92.553833 5492.126465 101.853706 1659.984253 102.119713 1600.609863 102.977402 1543.415405 114.102837 10085.419922 118.689651 1973.262451 125.058777 1871.553589 136.047318 2287.767578 136.075577 5560.738281 148.075287 2124.977539 152.068481 3435.7854 160.075638 16212.458008 165.110352 3730.762451 166.09494 17608.322266 169.13089 41765.445312 169.985809 18759.871094 176.079193 21627.078125 193.105621 10651.706055 194.089706 12430.234375 194.126663 2250.037109 211.096527 2880.678955 211.118073 63676.207031 211.152786 322352.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016355843 PEPMASS=235.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O4/c1-5(4-13)11-6(7(14)15)2-3-16-12-8(9)10/h5-6,11,13H,2-4H2,1H3,(H,14,15)(H4,9,10,12)/t5?,6-/m0/s1 INCHIAUX=QCHMHPXJSMMESI-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355843 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355843 SCANS=12816 55.07119 32707.837891 56.05048 58438.832031 58.040901 66243.3125 58.966228 35915.683594 72.045097 477428.0625 74.024597 36316.109375 74.060707 84830.828125 76.051224 634043.875 92.551514 148842.3125 102.055267 135513.9375 107.331993 42244.222656 114.091614 5859102.5 114.097717 99068.601562 116.082176 287020.84375 117.120323 43146.492188 118.050072 4203856.5 129.689468 38372.6875 132.065521 101289.679688 132.101837 102602.3125 142.086029 169627.390625 160.071564 12970442.0 160.096298 2161366.5 160.106094 43552.847656 160.110306 67303.476562 176.091171 207613.4375 189.134201 162142.515625 203.029373 36581.332031 217.129578 167655.265625 231.697754 42134.191406 235.139725 4934141.5 246.990936 40185.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016355844 PEPMASS=257.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C8H18N4O4/c1-5(4-13)11-6(7(14)15)2-3-16-12-8(9)10/h5-6,11,13H,2-4H2,1H3,(H,14,15)(H4,9,10,12)/t5?,6-/m0/s1 INCHIAUX=QCHMHPXJSMMESI-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355844 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355844 SCANS=12817 60.344669 14241.889648 64.27977 12767.924805 66.032089 21970.791016 78.315163 14239.271484 78.319908 14022.255859 92.551888 18626.955078 96.006157 20791.367188 96.04232 64592.53125 98.03299 67738.960938 101.260147 13495.067383 107.959976 13697.424805 110.021309 64220.058594 110.05793 20726.923828 111.989792 13618.719727 112.037148 48247.550781 123.005409 26846.367188 124.073433 113459.679688 134.032089 102857.921875 140.031662 730964.9375 150.052872 18284.753906 152.042969 193370.375 154.047165 32555.294922 154.08374 57791.167969 155.055115 40633.816406 164.041641 14305.819336 168.063507 34034.164062 182.053589 1460939.75 182.078094 585085.4375 182.095154 28761.841797 197.089523 570419.9375 198.073563 28420.333984 211.115936 27151.912109 213.13205 27482.630859 239.11113 1065875.0 257.121613 5449332.5 257.177795 40188.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016355845 PEPMASS=235.14 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O4/c1-5(4-13)11-8(10)12-16-3-2-6(9)7(14)15/h5-6,13H,2-4,9H2,1H3,(H,14,15)(H3,10,11,12)/t5?,6-/m0/s1 INCHIAUX=PBTWSMOIZMEBFI-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355845 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355845 SCANS=12818 55.07119 32707.837891 56.05048 58438.832031 58.040901 66243.3125 58.966228 35915.683594 72.045097 477428.0625 74.024597 36316.109375 74.060707 84830.828125 76.051224 634043.875 92.551514 148842.3125 102.055267 135513.9375 107.331993 42244.222656 114.091614 5859102.5 114.097717 99068.601562 116.082176 287020.84375 117.120323 43146.492188 118.050072 4203856.5 129.689468 38372.6875 132.065521 101289.679688 132.101837 102602.3125 142.086029 169627.390625 160.071564 12970442.0 160.096298 2161366.5 160.106094 43552.847656 160.110306 67303.476562 176.091171 207613.4375 189.134201 162142.515625 203.029373 36581.332031 217.129578 167655.265625 231.697754 42134.191406 235.139725 4934141.5 246.990936 40185.253906 END IONS BEGIN IONS TITLE=CCMSLIB00016355846 PEPMASS=257.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H18N4O4/c1-5(4-13)11-8(10)12-16-3-2-6(9)7(14)15/h5-6,13H,2-4,9H2,1H3,(H,14,15)(H3,10,11,12)/t5?,6-/m0/s1 INCHIAUX=PBTWSMOIZMEBFI-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1798 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355846 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355846 SCANS=12819 60.344669 14241.889648 64.27977 12767.924805 66.032089 21970.791016 78.315163 14239.271484 78.319908 14022.255859 92.551888 18626.955078 96.006157 20791.367188 96.04232 64592.53125 98.03299 67738.960938 101.260147 13495.067383 107.959976 13697.424805 110.021309 64220.058594 110.05793 20726.923828 111.989792 13618.719727 112.037148 48247.550781 123.005409 26846.367188 124.073433 113459.679688 134.032089 102857.921875 140.031662 730964.9375 150.052872 18284.753906 152.042969 193370.375 154.047165 32555.294922 154.08374 57791.167969 155.055115 40633.816406 164.041641 14305.819336 168.063507 34034.164062 182.053589 1460939.75 182.078094 585085.4375 182.095154 28761.841797 197.089523 570419.9375 198.073563 28420.333984 211.115936 27151.912109 213.13205 27482.630859 239.11113 1065875.0 257.121613 5449332.5 257.177795 40188.324219 END IONS BEGIN IONS TITLE=CCMSLIB00016355847 PEPMASS=212.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H17NO3/c1-8(7-13)12-5-4-9-2-3-10(14)11(15)6-9/h2-3,6,8,12-15H,4-5,7H2,1H3 INCHIAUX=XOQIKMQBHDHNPF-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355847 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355847 SCANS=12820 63.985668 124572.945312 74.594963 119420.34375 76.076424 2779572.5 88.076309 448919.125 91.05484 997326.375 92.551231 279890.28125 95.060707 216820.203125 109.065262 224120.375 110.076576 127883.226562 115.96582 120320.984375 119.0494 1091706.75 126.882507 109877.335938 130.086685 311601.53125 137.059647 27308242.0 152.118225 348270.15625 194.113983 143351.9375 212.127426 14214157.0 212.173813 411831.125 END IONS BEGIN IONS TITLE=CCMSLIB00016355848 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCC(=O)O INCHI=InChI=1S/C7H15NO3/c1-6(5-9)8-4-2-3-7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11) INCHIAUX=PHQGJAPRFZDWIH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:959 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355848 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355848 SCANS=12821 54.217331 15695.713867 54.44038 14549.897461 55.28109 18305.619141 58.065868 89752.429688 59.049999 22908.917969 61.29361 17596.466797 69.034142 97894.351562 70.772087 21485.859375 76.076408 796754.875 80.206383 20126.626953 80.882271 18317.974609 83.085739 29630.435547 86.060608 232718.34375 87.04464 2146195.25 87.049042 32715.183594 87.050179 56269.179688 92.551201 53735.941406 98.096687 64180.664062 102.091614 89266.914062 104.070938 52808.777344 125.766083 21485.423828 126.091438 2198964.25 126.160728 20829.099609 131.072845 40439.628906 144.101868 650941.0625 144.138229 33499.28125 147.067871 95796.25 162.092392 586885.4375 162.112335 5312044.0 162.149033 69440.085938 172.132507 21375.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016355849 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCC(=O)O INCHI=InChI=1S/C7H15NO3/c1-6(5-9)8-4-2-3-7(10)11/h6,8-9H,2-5H2,1H3,(H,10,11) INCHIAUX=PHQGJAPRFZDWIH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1411 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355849 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355849 SCANS=12822 52.173191 2567.657227 53.530628 2750.77417 60.09557 3508.670166 60.38002 2748.213135 64.300102 2984.256104 71.982758 16778.919922 72.081398 5449.780762 73.868347 3778.592773 83.061012 22360.154297 90.091957 22604.341797 95.060883 92026.382812 98.058037 3951.074951 102.091759 409467.84375 102.097023 6370.703125 109.02636 49838.921875 109.076302 6490.356934 124.671562 3455.710693 126.102592 18062.173828 148.523087 3762.269043 166.084564 17312.658203 166.133911 26859.53125 184.094299 122816.109375 184.108963 5807.975586 184.144379 1079901.375 184.178116 7711.470703 END IONS BEGIN IONS TITLE=CCMSLIB00016355850 PEPMASS=170.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3O/c1-7(5-12)10-3-2-8-4-9-6-11-8/h4,6-7,10,12H,2-3,5H2,1H3,(H,9,11) INCHIAUX=MWRPPZXFMRDDEC-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1863 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355850 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355850 SCANS=12823 51.260139 74427.335938 59.52417 73983.601562 63.362339 80297.203125 67.231369 75777.007812 68.050163 123818.148438 70.065857 115670.273438 76.076302 536951.625 83.060989 10904190.0 83.065086 167704.03125 88.076241 4444414.0 91.451111 83550.664062 92.5485 176453.5625 92.554131 198241.84375 95.060837 8477280.0 108.824501 79029.734375 112.087173 849401.625 149.710602 97486.414062 152.118149 848355.375 167.346954 87290.859375 168.113312 170729.859375 170.098923 258646.265625 170.128632 41242508.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355851 PEPMASS=170.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3O/c1-7(5-12)10-3-2-8-4-9-6-11-8/h4,6-7,10,12H,2-3,5H2,1H3,(H,9,11) INCHIAUX=MWRPPZXFMRDDEC-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355851 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355851 SCANS=12824 50.481239 26846.492188 59.59866 31461.708984 60.881611 30497.773438 70.065323 30484.435547 76.07634 209310.046875 80.594307 32911.824219 83.061012 3570192.75 83.065063 48116.660156 88.076286 1438575.625 92.550537 87475.023438 95.060867 2573041.25 102.938927 32471.447266 112.087097 266349.0 123.019081 34285.679688 127.761673 38717.894531 148.860809 35179.605469 152.118195 327807.15625 168.113159 103930.242188 170.098862 94919.9375 170.128677 15058626.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355852 PEPMASS=170.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1c[nH]cn1 INCHI=InChI=1S/C8H15N3O/c1-7(5-12)10-3-2-8-4-9-6-11-8/h4,6-7,10,12H,2-3,5H2,1H3,(H,9,11) INCHIAUX=MWRPPZXFMRDDEC-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355852 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355852 SCANS=12825 54.730862 376483.90625 57.182289 403972.6875 68.050087 538718.5 70.065483 415131.28125 76.076439 2637322.25 82.233223 412263.25 83.060982 54186924.0 83.065071 709316.0 83.068527 694960.625 87.485619 389844.03125 88.076248 24688634.0 92.550346 1557115.875 95.060837 41617100.0 101.210808 507574.5625 106.292107 397850.03125 112.08725 5217679.0 146.745499 484188.15625 152.11795 4563649.5 166.544434 500257.375 168.112793 1272627.75 170.098633 1236379.0 170.128616 210535392.0 173.819244 464261.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016355853 PEPMASS=247.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(6-15)14-8(9(16)17)4-2-3-5-13-10(11)12/h7-8,14-15H,2-6H2,1H3,(H,16,17)(H4,11,12,13)/t7?,8-/m0/s1 INCHIAUX=SLOMYUHPTMVHOX-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355853 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355853 SCANS=12826 76.076118 135061.671875 84.076347 252349.09375 84.081337 3577770.5 84.08638 223312.328125 86.060463 133726.546875 86.097008 1104551.125 92.548927 168269.765625 92.553963 237379.421875 93.554298 106259.65625 99.09211 424127.75 111.091957 284155.21875 112.075813 248137.3125 126.102722 1379957.5 126.127876 419741.9375 127.086761 1074808.0 128.118256 1864151.375 130.086197 351597.65625 142.122635 1494033.75 144.113052 19830402.0 144.137619 2500495.0 152.107208 143306.796875 154.097244 256525.0625 161.165527 136958.328125 168.149445 160284.34375 169.133713 408334.28125 170.117493 300431.40625 172.107727 780614.3125 184.145004 740711.5625 186.160233 710720.625 187.143829 2422796.75 188.127304 1441879.25 203.186096 631312.6875 205.153702 307401.9375 212.139404 213485.828125 213.123245 157543.609375 228.592438 139386.078125 229.165329 796630.9375 230.14949 2151320.75 247.176117 37123168.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355854 PEPMASS=269.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(6-15)14-8(9(16)17)4-2-3-5-13-10(11)12/h7-8,14-15H,2-6H2,1H3,(H,16,17)(H4,11,12,13)/t7?,8-/m0/s1 INCHIAUX=SLOMYUHPTMVHOX-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355854 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355854 SCANS=12827 50.14402 34323.503906 52.535702 41103.914062 53.333012 32577.794922 54.32658 30561.373047 69.664574 30324.757812 69.902122 30546.154297 70.682831 34131.886719 90.977173 57580.53125 92.550034 108225.0625 106.063103 54809.8125 138.580856 33336.066406 143.256851 32587.957031 149.068481 361244.78125 152.068176 60672.703125 166.084091 26577.595703 166.094894 1091568.75 169.291183 35137.320312 176.079254 1342464.5 177.062286 45164.308594 194.089767 150282.296875 209.125961 665700.875 210.110184 161377.875 221.136765 69378.585938 223.152664 198405.0 227.136551 344553.4375 234.121445 106103.875 251.147461 3731452.5 252.108871 30045.908203 252.131317 1043260.4375 269.15799 9343375.0 293.67334 34419.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016355855 PEPMASS=247.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(6-15)14-10(12)13-5-3-2-4-8(11)9(16)17/h7-8,15H,2-6,11H2,1H3,(H,16,17)(H3,12,13,14)/t7?,8-/m0/s1 INCHIAUX=YZIZZVPLOBTWDG-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1793 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355855 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355855 SCANS=12828 76.076118 135061.671875 84.076347 252349.09375 84.081337 3577770.5 84.08638 223312.328125 86.060463 133726.546875 86.097008 1104551.125 92.548927 168269.765625 92.553963 237379.421875 93.554298 106259.65625 99.09211 424127.75 111.091957 284155.21875 112.075813 248137.3125 126.102722 1379957.5 126.127876 419741.9375 127.086761 1074808.0 128.118256 1864151.375 130.086197 351597.65625 142.122635 1494033.75 144.113052 19830402.0 144.137619 2500495.0 152.107208 143306.796875 154.097244 256525.0625 161.165527 136958.328125 168.149445 160284.34375 169.133713 408334.28125 170.117493 300431.40625 172.107727 780614.3125 184.145004 740711.5625 186.160233 710720.625 187.143829 2422796.75 188.127304 1441879.25 203.186096 631312.6875 205.153702 307401.9375 212.139404 213485.828125 213.123245 157543.609375 228.592438 139386.078125 229.165329 796630.9375 230.14949 2151320.75 247.176117 37123168.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355856 PEPMASS=269.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C10H22N4O3/c1-7(6-15)14-10(12)13-5-3-2-4-8(11)9(16)17/h7-8,15H,2-6,11H2,1H3,(H,16,17)(H3,12,13,14)/t7?,8-/m0/s1 INCHIAUX=YZIZZVPLOBTWDG-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1794 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355856 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355856 SCANS=12829 50.14402 34323.503906 52.535702 41103.914062 53.333012 32577.794922 54.32658 30561.373047 69.664574 30324.757812 69.902122 30546.154297 70.682831 34131.886719 90.977173 57580.53125 92.550034 108225.0625 106.063103 54809.8125 138.580856 33336.066406 143.256851 32587.957031 149.068481 361244.78125 152.068176 60672.703125 166.084091 26577.595703 166.094894 1091568.75 169.291183 35137.320312 176.079254 1342464.5 177.062286 45164.308594 194.089767 150282.296875 209.125961 665700.875 210.110184 161377.875 221.136765 69378.585938 223.152664 198405.0 227.136551 344553.4375 234.121445 106103.875 251.147461 3731452.5 252.108871 30045.908203 252.131317 1043260.4375 269.15799 9343375.0 293.67334 34419.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016355857 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(4-10)9-3-6(11)2-7(9)8(12)13/h5-7,10-11H,2-4H2,1H3,(H,12,13) INCHIAUX=TZNWMEGZQAIDRX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355857 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355857 SCANS=12830 55.06052 14324.883789 58.06609 24333.677734 58.65799 13235.138672 59.050091 96654.164062 68.050171 443008.65625 85.318977 13809.796875 86.060631 2324109.0 86.096977 71921.0625 92.551033 35564.671875 108.081047 61135.1875 112.07563 16734.283203 114.055206 497102.09375 116.107773 16529.101562 126.084282 13009.394531 126.091393 558825.5 132.065536 2228496.5 132.102936 22443.361328 144.058289 32881.046875 144.071671 52468.179688 144.078445 164083.546875 144.083084 147911.0625 144.101883 20895928.0 144.120605 93461.242188 144.125793 132613.828125 144.138275 1012896.125 154.08667 39540.050781 172.096649 2175107.5 190.050934 103923.476562 190.060593 54092.6875 190.071747 196048.859375 190.078812 184864.8125 190.107285 26989844.0 190.1436 425193.0 190.183258 26678.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016355858 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(4-10)9-3-6(11)2-7(9)8(12)13/h5-7,10-11H,2-4H2,1H3,(H,12,13) INCHIAUX=TZNWMEGZQAIDRX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355858 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355858 SCANS=12831 69.034363 150250.875 84.081429 156598.328125 86.097054 353534.8125 87.04464 4850929.0 87.048538 101746.140625 92.553596 156764.0625 100.245331 51771.785156 104.071007 1664808.0 112.075974 14803194.0 112.091873 75724.632812 116.107147 104157.40625 126.127373 54491.90625 130.065338 54063.441406 130.086273 6827722.0 132.101685 91076.554688 140.059479 84863.171875 140.07048 2037312.375 144.101929 109653.101562 144.138275 5209614.0 172.096863 497903.375 172.13324 84190.734375 190.1073 6721870.5 190.143372 1742085.125 190.160568 108114.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016355859 PEPMASS=212.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N1CC(O)CC1C(=O)O INCHI=InChI=1S/C8H15NO4/c1-5(4-10)9-3-6(11)2-7(9)8(12)13/h5-7,10-11H,2-4H2,1H3,(H,12,13) INCHIAUX=TZNWMEGZQAIDRX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1583 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355859 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355859 SCANS=12832 59.803452 59810.949219 61.48748 58327.203125 64.534714 61972.632812 66.33297 59702.105469 69.21125 56894.753906 76.076347 73376.007812 77.615517 62759.433594 92.550087 266606.875 94.444359 70271.898438 133.082474 67500.507812 137.059433 573241.1875 144.101685 128075.078125 159.053436 70657.375 166.083771 176114.0625 183.36586 77227.554688 194.060562 125847.195312 194.07872 3903726.0 212.046906 112602.414062 212.089142 18871648.0 212.12471 242852.25 212.128143 232478.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016355860 PEPMASS=256.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO5/c1-7(6-14)13-9(12(17)18)4-8-2-3-10(15)11(16)5-8/h2-3,5,7,9,13-16H,4,6H2,1H3,(H,17,18) INCHIAUX=RBRFOQCXTYYAPP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355860 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355860 SCANS=12833 53.62307 110561.367188 57.419231 110867.265625 57.425522 105654.078125 57.852558 163240.171875 58.06599 1149085.5 66.152946 104449.007812 66.231689 100775.078125 76.072342 132969.046875 76.076378 2470511.5 86.060493 188509.484375 89.980072 107932.898438 92.549652 139763.609375 92.554459 188830.734375 107.049454 294064.75 109.550888 118819.476562 111.04435 422166.125 119.049156 229947.171875 132.065613 1122890.375 134.06015 164004.671875 135.044037 4585661.0 137.059525 694810.125 139.027847 217125.140625 139.038818 7793570.0 139.046829 129350.632812 139.054977 169050.484375 151.062668 994877.4375 152.070496 7141731.5 152.080475 96620.710938 163.038818 2140058.25 181.049438 6376579.0 192.101334 1033387.1875 198.075943 362157.4375 210.112274 50194880.0 210.153381 379969.84375 228.852982 146369.921875 238.106812 324859.46875 245.543304 174419.765625 256.117615 29617326.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355861 PEPMASS=278.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C12H17NO5/c1-7(6-14)13-9(12(17)18)4-8-2-3-10(15)11(16)5-8/h2-3,5,7,9,13-16H,4,6H2,1H3,(H,17,18) INCHIAUX=RBRFOQCXTYYAPP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355861 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355861 SCANS=12834 60.279499 67984.15625 67.740288 72221.03125 75.44101 65813.023438 83.806374 65552.398438 90.676392 77982.34375 91.901123 66090.1875 92.548561 126534.59375 92.554482 200586.203125 98.05793 303746.15625 106.361717 75566.46875 114.09095 86038.609375 175.035889 96209.21875 200.161911 84623.523438 260.089172 900678.875 278.099579 14806372.0 278.21283 106018.15625 288.421814 102201.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016355862 PEPMASS=190.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NC(C)CO)C(=O)O INCHI=InChI=1S/C9H19NO3/c1-6(2)4-8(9(12)13)10-7(3)5-11/h6-8,10-11H,4-5H2,1-3H3,(H,12,13) INCHIAUX=PACBQXKNRFIOHU-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1065 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355862 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355862 SCANS=12835 56.00967 33300.011719 56.45216 32403.294922 69.034363 119827.296875 75.018539 35759.441406 84.081451 109854.710938 86.097092 339247.09375 87.044647 4823661.5 88.076347 45972.160156 92.547722 79630.054688 92.553833 163284.3125 104.070992 1443988.375 104.078049 49501.457031 112.075981 14158539.0 112.091827 65722.875 116.1073 109510.15625 126.128227 81461.71875 130.086288 6549306.0 132.1017 49945.339844 140.05954 87534.078125 140.07048 2036412.0 144.101898 125123.679688 144.138245 5146769.5 172.09668 481406.625 172.133301 94326.4375 190.107269 6458346.5 190.143372 1791138.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355863 PEPMASS=198.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO4S/c1-6(5-8)7(2)3-4-12(9,10)11/h6,8H,3-5H2,1-2H3,(H,9,10,11) INCHIAUX=KFMGLMFZRFSEDH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1566 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355863 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355863 SCANS=12836 58.065979 314928.1875 59.049961 166086.640625 59.454159 37266.582031 70.730873 36003.945312 71.073692 120352.0625 71.82618 40355.421875 74.580513 43295.355469 84.081528 100595.203125 85.319504 44237.46875 92.548882 59246.515625 92.553886 96535.835938 92.662376 45246.742188 96.995911 92413.382812 98.097153 55326.4375 102.091682 237444.875 105.074501 43861.382812 122.027153 815385.0 140.037491 11084263.0 180.068695 6012331.5 198.041245 156613.640625 198.079315 23726208.0 198.118439 187347.265625 198.160492 169798.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016355864 PEPMASS=220.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N(C)CCS(=O)(=O)O INCHI=InChI=1S/C6H15NO4S/c1-6(5-8)7(2)3-4-12(9,10)11/h6,8H,3-5H2,1-2H3,(H,9,10,11) INCHIAUX=KFMGLMFZRFSEDH-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355864 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355864 SCANS=12837 51.734951 49339.285156 53.087429 36330.96875 55.014912 63268.804688 55.867481 43615.972656 56.231239 46708.089844 66.698631 48033.585938 77.382637 52378.8125 80.342812 46781.28125 90.092056 79793.398438 90.342827 55289.613281 92.550179 91943.75 95.033951 49254.175781 98.096626 130620.132812 102.091469 81744.164062 108.075081 50702.367188 112.073631 290150.15625 116.107208 1377798.875 117.61628 51227.136719 130.977402 416154.3125 160.096527 119529.132812 162.019455 1475541.625 170.57547 60206.144531 202.050629 950342.875 219.894638 60359.921875 220.017136 147935.046875 220.061218 22584210.0 238.071548 232417.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016355865 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(4-11)10-8(9(13)14)6(2)15-7(3)12/h5-6,8,10-11H,4H2,1-3H3,(H,13,14)/t5?,6-,8+/m1/s1 INCHIAUX=GKWFNXWOZHQVNA-KGVBDCLMSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:928 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355865 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355865 SCANS=12838 51.46983 31987.0 51.652729 27784.662109 56.05027 54397.253906 84.081146 43941.273438 88.076263 3957534.5 88.080589 39514.183594 89.073357 161461.703125 89.079498 1706414.375 90.793503 38102.511719 92.548683 63235.738281 92.554649 86349.445312 95.060738 104673.304688 95.067032 39954.769531 102.055206 121905.140625 105.069817 48279.816406 108.137657 33976.03125 114.091652 593783.75 116.056702 36461.835938 117.070374 41539.449219 118.065613 44840.136719 118.073463 47653.734375 119.06855 90991.140625 126.054527 52580.289062 132.080551 277098.21875 132.102158 40656.832031 133.084045 468773.53125 138.054184 41846.511719 142.086151 227494.578125 144.08075 8520274.0 145.05275 68546.867188 145.084183 24083812.0 145.1082 155429.984375 160.096634 1269811.375 163.838638 36848.398438 174.112198 167983.78125 178.107529 56648.222656 220.10614 659535.1875 220.152374 2892401.25 220.400497 36299.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016355866 PEPMASS=220.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(4-11)10-8(9(13)14)6(2)15-7(3)12/h5-6,8,10-11H,4H2,1-3H3,(H,13,14)/t5?,6-,8+/m1/s1 INCHIAUX=GKWFNXWOZHQVNA-KGVBDCLMSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355866 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355866 SCANS=12839 50.817001 2670.553223 52.90451 2869.856689 56.050411 17971.113281 56.32407 2892.010986 57.959728 3326.194824 58.065899 15163.033203 59.05003 7712.553711 65.788498 2987.749512 79.054916 4164.793945 81.737106 3444.017822 84.045029 5410.919922 84.081398 34039.152344 86.060516 7430.038574 88.076157 35947.136719 89.079552 14188.242188 90.091957 9880.139648 95.080597 3154.792725 96.08123 15560.863281 96.16069 3085.120117 97.361839 3672.845215 98.096764 13274.824219 102.055359 55349.152344 102.091789 17170.78125 103.054672 4808.930664 103.095001 10683.854492 105.059937 5200.17627 105.070229 387085.875 114.091629 271888.5625 114.097961 5346.620117 114.508774 3534.834229 116.070396 4418.069336 116.107483 20826.875 117.110764 14205.435547 121.064827 13712.095703 128.107056 21577.826172 128.890366 3420.0271 131.088211 3928.9646 132.102249 31632.359375 134.096802 16909.523438 142.086212 146346.140625 144.080826 68885.546875 144.101898 17079.091797 145.049408 11103.373047 145.08429 211429.4375 145.103653 24389.275391 148.111725 6470.617188 153.660629 3761.617188 160.096725 628824.6875 163.093872 7637.073242 174.090652 7684.679688 174.11235 87637.335938 175.09465 39001.039062 178.107239 49787.054688 178.122635 26570.445312 202.106033 3948.233887 202.12291 3151.46875 202.129807 3481.928955 202.139679 9312.914062 202.158966 281112.1875 202.178558 6304.95166 220.119705 110635.601562 220.133621 13283.407227 220.15126 59797.109375 220.169479 1901402.25 220.204102 6933.499512 220.214294 13175.561523 END IONS BEGIN IONS TITLE=CCMSLIB00016355867 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(4-11)10-8(9(13)14)6(2)15-7(3)12/h5-6,8,10-11H,4H2,1-3H3,(H,13,14)/t5?,6-,8+/m1/s1 INCHIAUX=GKWFNXWOZHQVNA-KGVBDCLMSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355867 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355867 SCANS=12840 56.050301 22538.175781 58.066021 25287.373047 59.049992 9351.335938 64.594131 2063.01709 68.064682 2241.730469 74.024239 2806.567383 74.060623 5152.751953 79.07917 2282.603027 80.588097 2218.553223 84.081337 37035.53125 86.060516 9191.981445 86.096802 3428.908936 88.076233 2720.290771 92.553963 5648.166016 96.081306 18218.705078 101.054077 4120.183594 101.059883 19118.966797 102.055367 63826.070312 102.399117 2309.8479 105.069946 5801.125 114.091614 396807.84375 115.728218 2609.052002 116.070824 9201.442383 116.107498 12031.318359 120.065872 4390.069336 132.101944 49048.472656 142.074783 5034.57959 142.086212 220826.90625 144.064896 3703.508301 144.080582 13083.691406 145.049377 15813.657227 145.084045 33332.929688 160.086807 21606.972656 160.096695 933720.625 160.124344 7043.751953 160.157074 2460.704346 174.112396 123824.671875 174.12822 4054.304688 178.107269 64845.066406 179.226166 2427.981445 188.079346 3352.668945 192.075882 2642.560791 202.107559 10844.582031 209.072205 2728.793213 220.06073 3551.490967 220.104004 120079.921875 220.118881 144047.421875 220.150909 5243.256348 220.168457 19621.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016355868 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H17NO5/c1-5(4-11)10-8(9(13)14)6(2)15-7(3)12/h5-6,8,10-11H,4H2,1-3H3,(H,13,14)/t5?,6-,8+/m1/s1 INCHIAUX=GKWFNXWOZHQVNA-KGVBDCLMSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1025 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355868 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355868 SCANS=12841 56.05051 12995.036133 58.065899 20718.412109 59.050041 14800.472656 64.013557 8975.040039 70.065857 8707.650391 77.962181 8155.712402 78.753372 10008.219727 84.081459 46729.265625 86.060562 10281.966797 88.076263 983004.9375 89.073341 34998.976562 89.079498 412797.65625 89.084892 19338.037109 92.55336 17162.896484 96.081047 13476.15332 102.055237 43531.96875 109.750832 10649.662109 114.09156 306617.75 118.065376 13114.708984 118.073448 13465.78125 119.068741 23066.275391 132.080856 62274.285156 132.102249 30833.740234 133.084198 108057.351562 142.086212 143781.734375 144.08075 1904326.375 145.084183 5678321.5 160.086456 12928.896484 160.096664 666139.5625 160.110321 20491.792969 174.112534 83836.609375 178.107346 48116.335938 203.125809 22470.923828 220.120728 151883.640625 220.152298 727940.5 241.468048 11240.21582 END IONS BEGIN IONS TITLE=CCMSLIB00016355869 PEPMASS=278.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO7/c1-7(6-13)12-8(11(17)18)4-5-19-10(16)3-2-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=SVKWGCJKFDEPBE-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355869 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355869 SCANS=12842 56.050388 62838.242188 58.065861 32813.128906 70.065826 37258.378906 73.028908 15313.422852 74.024307 48727.191406 74.060783 150247.90625 80.53476 12851.605469 84.044838 25430.806641 84.081337 24655.201172 85.028969 15555.510742 86.096931 37888.59375 88.076248 18547.966797 91.119431 11801.797852 92.551697 49674.085938 96.081177 40821.839844 101.023758 146457.53125 102.055389 421699.03125 102.091759 35054.949219 103.039093 16979.845703 111.154289 14961.006836 114.05526 26786.292969 114.091621 3146443.75 114.711639 14008.318359 116.071053 14205.265625 120.06575 74956.8125 132.065338 57983.484375 132.101898 854071.25 132.112106 27911.755859 142.086212 679207.3125 142.09761 21600.0625 154.557037 12496.080078 159.065521 13438.902344 160.09671 2716081.5 178.107315 768668.8125 203.054672 27541.052734 220.081558 21025.574219 232.117798 168255.5 260.112701 134004.09375 278.12323 3284188.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355870 PEPMASS=278.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO7/c1-7(6-13)12-8(11(17)18)4-5-19-10(16)3-2-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=SVKWGCJKFDEPBE-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1513 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355870 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355870 SCANS=12843 55.009369 2340.751465 56.050442 6003.70459 57.749592 2259.434814 58.065899 3775.561523 69.99147 2251.830078 71.982658 3106.880859 74.024567 4677.085449 74.060799 20031.328125 77.934357 2589.109619 84.045067 4974.588867 84.081383 4635.314453 85.019188 6512.98291 86.015259 4992.35498 86.096977 2687.835693 92.55127 3823.901367 96.081612 5200.51123 101.023727 18151.458984 102.055382 65681.34375 102.091583 6215.929688 114.055206 4238.514648 114.091614 431819.59375 114.097702 8308.402344 120.065643 11244.12207 121.065063 5914.53418 132.065659 10073.125 132.101929 118359.390625 142.086212 82654.679688 158.522278 2589.813721 159.06456 3875.062256 160.096695 394779.4375 173.932831 3092.932129 178.107162 108026.992188 196.132599 4816.916504 203.055435 7179.311035 220.079697 3114.366699 232.117172 21659.818359 247.177567 4022.700439 260.112854 23943.175781 265.084778 3150.021729 278.06958 12353.301758 278.123199 511335.875 278.14505 16454.708984 283.946411 2813.506348 END IONS BEGIN IONS TITLE=CCMSLIB00016355871 PEPMASS=300.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO7/c1-7(6-13)12-8(11(17)18)4-5-19-10(16)3-2-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=SVKWGCJKFDEPBE-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1605 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355871 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355871 SCANS=12844 62.660461 8802.686523 64.094063 9152.325195 65.730324 10144.674805 67.925903 8806.855469 83.060959 92721.46875 85.065483 32673.103516 88.076241 16477.523438 92.549797 10344.493164 92.55455 10789.048828 95.06089 38453.703125 110.057907 31091.212891 112.086746 11304.044922 113.059868 30976.708984 114.091454 19831.054688 131.070312 255953.40625 136.073029 21822.089844 138.088562 12030.595703 141.015732 75176.34375 152.118408 22258.158203 154.083557 119060.898438 156.099197 11889.322266 160.096558 94362.28125 163.040955 10983.149414 163.445709 9414.412109 164.06813 14333.395508 170.128647 3331210.75 182.07869 592640.1875 186.489822 10509.228516 197.042007 675171.75 197.057098 10901.201172 200.089371 217948.84375 225.03656 32572.240234 232.560333 12235.807617 233.122086 15453.75293 245.177872 12300.677734 282.093903 136363.15625 300.10498 3531858.0 300.161865 25289.578125 300.191162 139951.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355872 PEPMASS=300.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO7/c1-7(6-13)12-8(11(17)18)4-5-19-10(16)3-2-9(14)15/h7-8,12-13H,2-6H2,1H3,(H,14,15)(H,17,18)/t7?,8-/m0/s1 INCHIAUX=SVKWGCJKFDEPBE-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355872 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355872 SCANS=12845 51.843399 2827.88208 56.219891 3037.479492 65.868568 3517.32373 75.044662 7598.896973 83.049667 15642.532227 83.060944 69148.054688 83.662376 3454.044189 85.065224 16054.264648 88.076286 15188.452148 92.553978 6290.731445 95.060822 32059.269531 102.912941 4082.791016 112.087357 5363.061523 112.101257 4379.283203 113.060028 45685.960938 114.091888 4566.982422 131.070297 212220.765625 131.078415 2380.80957 141.015549 14197.633789 144.101776 4224.041992 146.110962 4030.716797 152.118103 74982.265625 152.959991 4237.432617 154.083649 14801.540039 160.096146 8860.15332 170.098877 9797.374023 170.128647 1631439.875 182.078461 79405.492188 197.041992 77541.945312 200.089371 30285.451172 208.14357 9161.148438 220.037308 6138.8125 225.036484 8000.88916 226.154816 73837.789062 238.048294 8725.852539 282.092987 20380.171875 282.181122 12104.998047 300.105042 485520.5625 300.19165 95505.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016355873 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1ccccc1 INCHI=InChI=1S/C11H17NO/c1-10(9-13)12-8-7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3 INCHIAUX=IJGVXQVMYOCDRD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355873 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355873 SCANS=12846 50.778912 614793.375 53.50843 722264.5 58.065941 2298520.5 69.194862 735877.5625 69.59082 769613.9375 79.054848 2582388.75 80.145691 916768.1875 83.955917 748128.8125 88.076088 3957638.0 92.550583 2147245.0 103.05468 2103124.0 105.070251 383239360.0 105.08461 2188610.75 122.096527 4109937.75 145.100876 1114686.875 162.127472 10767938.0 180.138153 336364416.0 180.150208 6263323.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355874 PEPMASS=180.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1ccccc1 INCHI=InChI=1S/C11H17NO/c1-10(9-13)12-8-7-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3 INCHIAUX=IJGVXQVMYOCDRD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:615 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355874 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355874 SCANS=12847 50.760021 1081401.625 57.113461 1318011.75 58.065922 1848616.75 67.403748 1317166.625 67.741814 1488854.375 79.054947 2620837.25 85.886787 1760884.125 88.076347 8138035.5 92.548523 4930047.5 92.555077 6669377.5 95.049751 3471617.25 103.054443 2745147.0 105.070259 556757312.0 122.096649 6387573.0 162.127396 14242266.0 180.106064 2987550.75 180.138184 472743872.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355875 PEPMASS=235.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C13H18N2O2/c1-9(8-16)14-5-4-10-7-15-13-3-2-11(17)6-12(10)13/h2-3,6-7,9,14-17H,4-5,8H2,1H3 INCHIAUX=PYAATYYCQQUNSK-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1003 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355875 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355875 SCANS=12848 58.065899 4422.925781 58.78516 3286.675293 72.171837 3093.53833 76.023239 3479.490723 76.07637 37178.621094 79.206879 2738.35498 86.715378 3596.712158 88.076263 78826.265625 97.241562 3282.576904 102.09182 31997.982422 105.06987 6261.981934 113.899544 3121.626465 115.054604 5492.900391 118.065063 14605.446289 130.065063 4801.605957 132.044144 41865.46875 132.080795 93846.007812 134.05954 8890.488281 134.117523 21081.474609 142.065002 12165.758789 148.075455 26388.689453 154.530792 3659.183594 160.047852 14179.97168 160.054535 10360.758789 160.075562 2024816.875 160.111984 14793.78125 160.132706 45441.804688 174.091461 14970.992188 177.102036 20303.976562 188.10675 3512.393555 198.468933 3128.355469 206.116135 3647.280273 207.648117 3133.687012 217.13324 94840.296875 235.093674 12120.083984 235.143829 1644719.375 235.170258 22898.548828 235.182724 8725.472656 235.2005 24880.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016355876 PEPMASS=184.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCS(=O)(=O)O INCHI=InChI=1S/C5H13NO4S/c1-5(4-7)6-2-3-11(8,9)10/h5-7H,2-4H2,1H3,(H,8,9,10) INCHIAUX=DIRQRYDWIJPZBE-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355876 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355876 SCANS=12849 59.049992 197764.984375 72.081558 35672.746094 82.254539 23671.976562 83.060951 373103.625 84.081284 346821.4375 90.092087 58540.992188 92.551178 59267.390625 93.329903 28438.107422 95.060837 479190.59375 95.066277 45757.488281 97.076469 25629.824219 102.091759 1167815.5 102.098663 38789.949219 108.011673 2010038.75 108.019249 63568.992188 112.087273 104628.914062 124.005981 30367.697266 126.022011 6173557.0 148.042862 180696.515625 150.233704 31983.757812 166.053085 3865769.75 166.133926 427865.96875 183.271469 30441.3125 184.001328 131718.859375 184.063644 9843495.0 184.097351 41850.980469 184.144257 4266467.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355877 PEPMASS=206.046 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCS(=O)(=O)O INCHI=InChI=1S/C5H13NO4S/c1-5(4-7)6-2-3-11(8,9)10/h5-7H,2-4H2,1H3,(H,8,9,10) INCHIAUX=DIRQRYDWIJPZBE-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1675 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355877 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355877 SCANS=12850 52.851292 48307.660156 62.315121 59594.9375 98.057777 127469.796875 99.876091 62196.296875 102.09169 133265.03125 122.559967 67059.359375 124.073479 144543.671875 130.977509 210021.859375 148.00383 699073.3125 188.034698 746119.25 206.045532 18573718.0 215.537811 71053.171875 224.055878 99203.585938 224.516754 69103.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016355878 PEPMASS=219.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H18N2O/c1-10(9-16)14-7-6-11-8-15-13-5-3-2-4-12(11)13/h2-5,8,10,14-16H,6-7,9H2,1H3 INCHIAUX=MQSOPICIVSDGPD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355878 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355878 SCANS=12851 51.720039 258947.03125 67.561638 318277.875 70.065887 439139.625 74.109894 343398.78125 88.068283 463790.25 88.071831 581398.125 88.076202 37512396.0 88.084084 540104.25 92.548981 366923.0 92.553932 738631.25 117.069862 883968.6875 118.065376 1193086.25 132.080582 5207228.0 143.07254 716109.25 144.050781 555739.375 144.057327 1572550.5 144.080643 217397136.0 144.099548 877478.4375 144.10437 1607307.5 219.130966 389051.34375 219.148819 15082446.0 219.170502 663705.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355879 PEPMASS=196.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCc1ccc(O)cc1 INCHI=InChI=1S/C11H17NO2/c1-9(8-13)12-7-6-10-2-4-11(14)5-3-10/h2-5,9,12-14H,6-8H2,1H3 INCHIAUX=UEBOEQOEBIMSMN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch2_P7_B10.mzML:scan:1330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355879 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355879 SCANS=12852 54.974159 529111.25 66.320686 599502.0 67.296333 590462.625 69.702499 579841.375 76.07637 13195381.0 78.358543 704206.375 83.650482 682353.3125 91.054588 1725649.375 92.553398 2314772.25 93.070534 5195414.0 95.049423 1108801.0 103.054543 3839540.5 121.026253 839444.6875 121.064934 332070240.0 121.083023 2193208.75 122.092903 652982.5 196.133118 84373912.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355880 PEPMASS=252.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)8-4-7-11(13(17)18)14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) INCHIAUX=COYMONSXTWFHAZ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1335 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355880 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355880 SCANS=12853 56.73962 35947.351562 58.191879 36349.242188 60.06102 37343.960938 61.098259 39417.214844 67.083031 36119.769531 71.982651 48756.527344 76.255203 38605.195312 78.669029 38713.703125 82.760902 40034.371094 86.01564 51833.296875 91.042908 67991.023438 91.05471 12332001.0 92.549942 84040.070312 98.060242 67560.828125 109.762962 40750.601562 116.070618 142518.359375 116.394333 39476.953125 118.399002 38874.871094 125.449127 37787.054688 144.065475 85253.867188 162.218079 45662.835938 206.117325 797061.75 234.1129 101305.210938 252.122513 7952365.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355881 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO4/c15-12(16)8-4-7-11(13(17)18)14-9-10-5-2-1-3-6-10/h1-3,5-6,11,14H,4,7-9H2,(H,15,16)(H,17,18) INCHIAUX=COYMONSXTWFHAZ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1345 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355881 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355881 SCANS=12854 50.09584 1799.622559 59.22504 2112.102539 63.866001 1876.302002 67.262131 1923.185669 71.98275 231100.25 85.019012 130213.351562 86.01535 377623.71875 89.889839 2046.192993 90.459457 2292.103516 90.97699 12924.039062 91.054688 229902.9375 92.058052 8393.150391 92.550133 3178.373779 93.061287 3903.86792 104.992409 3011.931641 107.049248 2762.814209 123.043991 6643.728516 139.03653 3569.051514 143.023895 11291.442383 144.020599 7183.351074 151.075455 6493.550293 164.071381 2895.838867 165.077866 11708.445312 167.031555 10279.746094 167.07019 7314.378418 167.084671 3338.373779 178.086456 3687.768066 183.050278 10604.396484 183.472702 2324.441895 201.998886 3634.213379 213.090851 17933.654297 225.090622 6803.298828 228.099503 10995.145508 228.128677 2932.196777 256.093994 224974.6875 256.132874 440069.375 257.107697 3156.087646 274.104492 425905.09375 274.141479 52970.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016355882 PEPMASS=258.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccccc2)ccc1O INCHI=InChI=1S/C16H19NO2/c1-19-16-11-13(7-8-15(16)18)9-10-17-12-14-5-3-2-4-6-14/h2-8,11,17-18H,9-10,12H2,1H3 INCHIAUX=ANDWAPJJBIMZDW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355882 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355882 SCANS=12855 51.024109 255914.46875 64.536201 192535.765625 65.039558 295890.4375 66.153793 200473.40625 81.915604 225907.375 91.04287 373784.8125 91.054733 80348216.0 91.059082 1569181.75 92.549927 486069.0 92.555077 318730.40625 95.049652 4626929.5 103.054604 480031.15625 103.609329 201560.1875 105.070213 664793.25 107.049606 258873.59375 108.081131 692863.125 111.04422 434129.6875 115.054283 673096.375 117.070213 3246451.75 119.049294 17643634.0 119.055862 276332.25 120.080856 2946514.25 121.065407 369015.71875 123.080551 1364437.75 129.070084 341852.375 131.048798 1513995.375 131.085709 448101.96875 132.186676 288914.03125 132.261963 327917.0625 133.448395 214305.15625 135.080597 573674.0 136.051422 2342246.0 137.059723 4161015.75 138.067749 304391.71875 139.075119 358301.65625 141.069626 356826.15625 145.101028 465740.25 149.059601 1934889.125 149.281464 278219.71875 151.027756 504185.5625 151.042389 845519.4375 151.075241 343300352.0 151.100403 2329405.0 151.115326 658622.375 151.130188 384076.3125 153.069412 499762.34375 158.577255 254027.640625 163.075058 5930296.5 165.069366 629615.4375 166.076294 1614173.0 166.086258 2882748.5 167.08606 387365.0 179.084839 609147.5 181.066422 459915.78125 181.086914 1398324.25 181.100861 26601770.0 191.085876 1162156.25 194.072113 1316544.75 195.116837 844279.375 205.101898 372813.78125 209.09584 21603802.0 211.111298 446570.15625 213.127258 623687.25 223.111267 648396.5625 226.098755 707601.625 241.121872 29420878.0 258.148529 110156632.0 258.204041 745465.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355883 PEPMASS=258.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CCNCc2ccccc2)ccc1O INCHI=InChI=1S/C16H19NO2/c1-19-16-11-13(7-8-15(16)18)9-10-17-12-14-5-3-2-4-6-14/h2-8,11,17-18H,9-10,12H2,1H3 INCHIAUX=ANDWAPJJBIMZDW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355883 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355883 SCANS=12856 59.42662 442168.34375 61.327438 441244.1875 65.03936 798040.625 79.054993 621204.375 91.042931 1291212.625 91.054733 184987504.0 92.552567 1367249.875 95.049637 11293968.0 103.054527 974492.625 105.070198 752187.5 107.049263 658641.5 108.080833 1334554.625 115.054604 1381371.0 117.070061 8271049.0 119.049294 41679908.0 119.055847 783266.375 120.080879 6479151.5 121.064934 1345150.625 123.080177 2876919.5 129.07016 856954.8125 131.049316 3194609.5 134.060669 888061.6875 135.080185 634687.875 136.05162 5622270.5 137.059677 9494416.0 139.075226 1033660.75 145.1008 1861969.25 149.05986 4989244.5 151.021591 967245.625 151.03511 998067.375 151.04953 5407694.0 151.075226 774075840.0 151.100403 4675468.0 151.122604 1287714.375 153.069656 856100.375 163.075089 13387738.0 165.069977 1110761.0 166.075821 2641169.5 166.088364 7404803.5 167.085144 930656.5625 179.085083 1456683.75 181.066711 1065600.875 181.086487 3253751.5 181.100845 60009672.0 191.085815 2553003.25 194.072327 4056039.0 195.116623 2491948.25 209.09584 48246624.0 211.110458 1035457.3125 223.11171 2398001.0 226.098526 1385492.375 240.269974 704504.375 241.121872 65333412.0 258.148499 242668688.0 258.203949 1690031.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355884 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCc2ccccc2)cc1 INCHI=InChI=1S/C16H16N2O3/c19-15(20)11-18-16(21)13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,18,21)(H,19,20) INCHIAUX=FOTKAABDZSRQRX-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355884 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355884 SCANS=12857 52.521881 69243.585938 52.524509 17385.033203 58.87981 8451.938477 60.045219 52594.699219 65.03978 34311.90625 72.044617 9109.905273 78.23954 8961.699219 91.043007 36852.738281 91.054672 4739281.5 91.063637 27683.974609 91.066597 32250.480469 92.049911 12342.600586 92.550346 15729.055664 96.098267 10705.007812 105.057693 14699.582031 106.065323 115505.570312 108.080688 12986.691406 120.044502 923058.4375 120.051613 10637.366211 120.053841 11215.951172 132.079956 25477.488281 150.091141 1002579.1875 152.106781 39940.207031 165.069473 19389.806641 175.086823 14143.544922 178.08638 120080.992188 179.084183 60419.757812 181.100998 29612.054688 182.095688 38212.488281 184.112198 195468.1875 196.074509 41312.945312 196.111847 5801477.5 196.160187 17215.265625 208.628265 15482.94043 210.00322 36687.554688 210.011475 28066.017578 210.026016 46196.429688 210.037384 76583.335938 210.04924 288941.84375 210.0578 168250.59375 210.091034 36996652.0 210.124161 239430.90625 210.132477 267120.09375 210.144653 96476.96875 210.156967 45822.25 210.167328 27961.955078 210.18277 8921.089844 210.190659 15392.189453 211.568863 14591.380859 240.137192 151714.75 242.118423 22283.832031 268.132721 51843.171875 285.159149 1766640.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355885 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCc2ccccc2)cc1 INCHI=InChI=1S/C16H16N2O3/c19-15(20)11-18-16(21)13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,18,21)(H,19,20) INCHIAUX=FOTKAABDZSRQRX-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:4833 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355885 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355885 SCANS=12858 91.054733 9969.039062 92.549957 3446.890137 100.988861 2290.156494 109.101021 1999.227295 120.044006 3183.44165 126.746918 1846.243408 158.602509 2384.680908 196.112869 3403.76123 197.114639 2029.633179 210.070312 3457.561523 210.091034 167257.28125 210.111694 3856.992676 239.199005 2121.994873 249.184982 3660.720459 267.194397 4055.256104 285.160553 2543.130615 285.222534 2642.68042 285.289001 20231.203125 285.318359 2146.122314 285.334686 3855.092285 END IONS BEGIN IONS TITLE=CCMSLIB00016355886 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)c1ccc(NCc2ccccc2)cc1 INCHI=InChI=1S/C16H16N2O3/c19-15(20)11-18-16(21)13-6-8-14(9-7-13)17-10-12-4-2-1-3-5-12/h1-9,17H,10-11H2,(H,18,21)(H,19,20) INCHIAUX=FOTKAABDZSRQRX-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355886 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355886 SCANS=12859 52.521778 83223.796875 53.80315 11627.287109 58.586102 13409.270508 61.455231 11810.265625 65.039436 21459.738281 83.133003 13830.732422 91.054642 2673657.75 92.553459 66391.265625 101.601517 12764.547852 120.04451 1231468.875 182.095444 58644.882812 184.096359 11114.21875 184.112106 289344.59375 189.689041 18956.613281 196.111557 24333.400391 208.629745 23379.005859 209.080185 21614.964844 210.002899 34432.414062 210.02597 54546.269531 210.037857 114844.570312 210.049377 303800.71875 210.058273 215351.828125 210.091034 40705600.0 210.124374 232591.15625 210.132523 298213.59375 210.145126 82820.234375 210.155945 44040.394531 210.168594 48994.214844 211.568192 22650.046875 285.122711 30843.271484 285.157959 20525.869141 END IONS BEGIN IONS TITLE=CCMSLIB00016355887 PEPMASS=311.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccccc1 INCHI=InChI=1S/C18H18N2O3/c21-14-6-7-16-15(9-14)13(11-20-16)8-17(18(22)23)19-10-12-4-2-1-3-5-12/h1-7,9,11,17,19-21H,8,10H2,(H,22,23)/t17-/m0/s1 INCHIAUX=PNAWTFJTMRPPFD-KRWDZBQOSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355887 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355887 SCANS=12860 79.753418 153749.046875 80.004593 170712.0625 91.054733 16972088.0 91.059311 237614.484375 92.549881 434001.0625 92.55545 223187.546875 94.338913 145476.28125 101.00473 139437.8125 115.055023 172112.734375 131.048889 175790.109375 132.080719 314763.6875 134.05983 1643987.75 139.82901 178432.875 146.059952 6392791.0 148.0755 31501434.0 148.099854 218166.15625 158.06041 962293.4375 159.067902 467729.75 160.038696 179544.015625 160.075531 5113077.5 162.054703 21814634.0 162.986465 144457.1875 164.070435 4428213.0 167.114944 170254.296875 175.086533 454415.34375 176.071182 228062.65625 186.054657 2007022.5 197.322311 174901.125 204.065338 65765088.0 204.916916 163549.640625 216.064957 289954.03125 222.090576 565178.8125 224.107224 240826.3125 234.090973 13400529.0 236.106384 721268.75 238.12265 1004550.875 248.106949 1706209.0 252.100555 1040047.8125 265.132874 2098462.5 276.102142 390306.8125 294.111969 11357125.0 294.144257 164961.578125 311.138245 13043872.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355888 PEPMASS=333.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1c[nH]c2ccc(O)cc12)NCc1ccccc1 INCHI=InChI=1S/C18H18N2O3/c21-14-6-7-16-15(9-14)13(11-20-16)8-17(18(22)23)19-10-12-4-2-1-3-5-12/h1-7,9,11,17,19-21H,8,10H2,(H,22,23)/t17-/m0/s1 INCHIAUX=PNAWTFJTMRPPFD-KRWDZBQOSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355888 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355888 SCANS=12861 60.93737 21047.699219 62.043678 19153.587891 71.982719 68197.828125 72.582733 22666.087891 73.330757 23035.886719 73.533363 19471.044922 75.803719 20752.300781 78.370041 21683.320312 81.674797 23141.523438 86.01535 211586.046875 92.552223 75492.320312 96.505341 21309.529297 105.804222 21092.775391 119.590347 20306.09375 121.560768 22085.585938 142.051239 51269.578125 142.062607 1103099.625 160.072922 201972.359375 186.052307 5804711.0 197.068054 26672.267578 198.052277 1177702.25 204.063507 57019.039062 226.047073 1169100.125 268.34375 26509.193359 294.109863 66382.601562 333.120148 6366146.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355889 PEPMASS=222.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCCCNCc1ccccc1 INCHI=InChI=1S/C13H19NO2/c15-13(16)9-5-2-6-10-14-11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2,(H,15,16) INCHIAUX=DQSDFQHDPUMTQS-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355889 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355889 SCANS=12862 55.536228 445179.28125 63.023609 150096.515625 65.039337 222454.484375 67.683487 162409.015625 69.070534 332200.84375 69.912903 146918.28125 75.180313 152941.890625 91.039612 315265.75 91.042862 799519.25 91.054703 121930256.0 91.063828 612019.0625 91.066566 828495.875 92.548721 508156.78125 108.080978 482429.90625 112.075851 3012028.25 113.060066 362444.65625 114.091507 658895.1875 115.075417 178067.640625 130.086136 2779668.5 193.787933 174403.703125 204.138596 280869.59375 222.148453 150947536.0 222.194199 932216.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355890 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)N[C@@H](CCCCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C15H22N2O3/c1-12(18)17-14(15(19)20)9-5-6-10-16-11-13-7-3-2-4-8-13/h2-4,7-8,14,16H,5-6,9-11H2,1H3,(H,17,18)(H,19,20)/t14-/m0/s1 INCHIAUX=CKOXHTLDPHRASU-AWEZNQCLSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355890 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355890 SCANS=12863 51.023861 52899.351562 51.778412 54545.75 55.805401 56487.117188 65.039383 213771.328125 69.791183 292085.5625 82.065788 151921.328125 84.081322 6845295.0 84.08654 179163.28125 85.065247 203186.40625 87.692062 64048.414062 89.039062 94378.859375 91.029404 99746.203125 91.03624 105666.148438 91.039658 209162.578125 91.042892 662944.625 91.045349 659895.8125 91.054703 85592040.0 91.063988 255691.15625 91.066597 561361.4375 91.070068 226231.453125 91.076843 135777.46875 92.552902 303293.9375 106.06646 112844.25 108.08065 202605.671875 112.075928 109046.664062 120.081223 151370.796875 126.091217 1686794.0 126.105202 81020.1875 127.086777 88424.085938 128.070557 8346505.0 129.09465 55382.054688 129.102142 3206899.0 129.111984 150615.46875 130.086166 4436691.0 153.101776 488337.1875 154.086319 255613.59375 170.081009 237106.25 171.112442 354561.75 172.096375 1652084.375 174.115753 178473.75 174.127472 10259803.0 191.153778 464891.53125 192.137726 698175.0625 201.139267 163081.515625 202.122055 265735.5 219.131866 137757.03125 219.148819 10126329.0 220.132416 714841.625 235.181366 120826.492188 237.159241 7994024.0 238.107651 93979.679688 243.148941 840513.0625 261.159607 705605.9375 274.705963 63008.941406 279.032593 132437.328125 279.087524 278655.21875 279.106293 883835.1875 279.16983 132665736.0 279.219421 589742.625 279.233826 797342.8125 279.25238 337803.5 279.287994 149726.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016355891 PEPMASS=226.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Cc1ccccc1)NCc1ccccc1 INCHI=InChI=1S/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3 INCHIAUX=JLCDKDGHTWGGQM-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355891 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355891 SCANS=12864 55.936211 48652.058594 56.538971 85301.109375 65.039352 88788.789062 69.631027 54908.113281 89.039909 53764.082031 91.039711 89852.226562 91.04287 292358.96875 91.054733 41817208.0 91.063904 166300.421875 91.066582 280163.25 92.547981 70629.8125 92.55323 228914.953125 105.070122 147377.375 108.080963 1268677.625 117.070053 173582.40625 119.085648 13305005.0 119.103279 87936.960938 131.08548 3061851.5 134.096283 1530921.25 181.100937 1512823.0 196.562119 61778.894531 209.132217 1847404.75 219.602203 60727.472656 225.127319 68836.273438 226.113052 146792.65625 226.158661 27963134.0 226.183121 61568.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016355892 PEPMASS=331.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N4O3/c1-21-12-19-11-14(21)9-15(17(23)24)20-16(22)7-8-18-10-13-5-3-2-4-6-13/h2-6,11-12,15,18H,7-10H2,1H3,(H,20,22)(H,23,24)/t15-/m0/s1 INCHIAUX=SKGJQDIKAMMJDF-HNNXBMFYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355892 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355892 SCANS=12865 54.961979 2408.20874 62.88208 2732.540527 68.654129 2404.799805 72.020142 2322.134521 74.978943 2420.142334 76.249512 2930.589355 77.324112 2743.97998 82.792862 4553.57959 84.081619 3097.255371 91.054703 285391.34375 91.059471 3105.644775 91.060707 2224.556641 92.552467 10113.94043 95.060959 11448.086914 96.068428 19193.302734 97.076187 5812.386719 109.076248 215429.328125 109.082138 3896.860352 120.080879 124964.007812 121.076286 2764.223145 124.086937 30965.646484 126.102562 45076.789062 130.867615 2942.822266 134.096207 24938.130859 135.054932 3338.738037 145.133072 17564.671875 148.112183 6528.997559 150.091537 4319.730469 150.102173 18547.375 151.085983 4242.024414 152.081421 11494.008789 153.065659 81537.0625 153.558685 3218.414307 162.090973 2924.140137 164.007874 6845.044922 166.097351 15913.461914 168.112961 172252.125 168.125381 2844.691895 170.092133 260553.90625 171.091751 5894.501953 179.117783 6557.536621 180.076981 4188.388672 180.101028 8431.499023 180.113831 47575.148438 185.107025 19495.785156 186.114624 13916.93457 194.092072 64189.460938 194.117981 3877.727539 196.071213 5062.257324 199.104172 4659.827148 199.122803 112324.523438 206.091843 6373.358887 212.102615 696774.1875 214.133957 6121.491699 216.149033 34198.730469 224.102539 275848.625 224.140289 6946.56543 240.1483 4427.541504 243.111694 16541.880859 258.159576 17266.931641 260.138763 68931.695312 269.17627 21697.498047 269.970703 3581.901855 270.159485 43854.988281 273.974365 3670.921631 287.154205 6443.092285 287.186096 124927.664062 302.149536 5051.834473 313.162689 3070.523926 314.148682 27126.210938 331.093231 9495.933594 331.175812 1616419.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355893 PEPMASS=331.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N4O3/c1-21-12-19-11-14(21)9-15(17(23)24)20-16(22)7-8-18-10-13-5-3-2-4-6-13/h2-6,11-12,15,18H,7-10H2,1H3,(H,20,22)(H,23,24)/t15-/m0/s1 INCHIAUX=SKGJQDIKAMMJDF-HNNXBMFYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1311 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355893 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355893 SCANS=12866 53.02494 11741.886719 54.964199 8362.020508 55.01918 20407.259766 57.427299 9098.75 72.044548 10134.143555 80.067657 10519.083008 80.575943 9512.894531 82.053543 24449.117188 83.060799 12367.042969 86.096939 28475.318359 91.054733 1159854.375 91.059174 18594.990234 92.057983 10550.920898 92.548729 26391.974609 92.554497 23660.246094 93.045311 17092.203125 95.060913 42420.957031 100.112358 21441.501953 109.076241 150260.859375 110.071518 2645448.25 111.055603 89354.835938 113.692657 12590.211914 117.327362 10763.297852 120.080887 988161.875 121.039848 70819.390625 123.387833 10221.717773 124.08683 25429.957031 126.102402 36316.042969 128.10701 116819.5625 132.081085 11414.496094 134.07074 59049.714844 134.096375 27956.955078 136.086533 17645.755859 138.066177 21298.740234 145.133408 2298282.25 146.07106 57657.230469 150.102219 24923.732422 152.055984 32192.324219 152.08165 3536514.5 153.053207 23988.988281 153.065674 453379.6875 164.081696 1184643.625 166.097092 79408.453125 168.113235 99763.257812 170.028534 11244.591797 170.062149 30125.519531 170.092178 4296078.0 171.09166 16166.03125 180.076492 1427443.5 180.112411 30383.517578 182.09166 17188.917969 185.10701 17846.742188 186.115143 18453.158203 187.144012 21108.025391 192.076401 315402.75 192.093903 16893.15625 194.092148 475046.0 199.123062 75819.523438 200.118515 67022.90625 203.018387 11186.31543 206.092102 112654.609375 212.012451 12797.337891 212.061111 39290.851562 212.102676 5569310.0 216.15007 18982.806641 224.057007 15097.359375 224.102631 2996751.75 224.139297 39429.4375 235.181 24773.5625 243.11261 21913.220703 254.128204 17239.28125 258.160522 11797.360352 260.138885 72442.390625 269.832275 12406.484375 270.161438 16644.279297 271.154083 21775.837891 287.186218 68862.898438 302.149475 14732.094727 313.146332 28179.083984 314.149567 44948.816406 331.175995 3503690.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355894 PEPMASS=353.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(=O)CCNCc1ccccc1)C(=O)O INCHI=InChI=1S/C17H22N4O3/c1-21-12-19-11-14(21)9-15(17(23)24)20-16(22)7-8-18-10-13-5-3-2-4-6-13/h2-6,11-12,15,18H,7-10H2,1H3,(H,20,22)(H,23,24)/t15-/m0/s1 INCHIAUX=SKGJQDIKAMMJDF-HNNXBMFYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1408 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355894 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355894 SCANS=12867 55.83709 2257.959717 59.57196 2577.590576 62.487759 2640.834473 63.19326 2896.308105 68.723633 2582.759277 71.982758 30699.785156 85.919548 2837.851807 86.015373 66041.164062 86.02092 3977.538086 86.022232 2383.624756 88.287407 5477.724121 90.977127 587478.1875 90.982437 14951.776367 90.985336 8959.699219 91.054657 3243.524902 91.980026 5625.966797 96.005692 3422.039307 105.042709 18267.615234 109.076637 3275.476074 117.987679 134973.625 117.996201 4644.307129 118.109848 2823.045166 119.057899 13216.563477 120.966316 3016.598877 124.086617 5293.988281 126.052979 5063.620605 131.057816 8895.976562 142.062576 5741.341309 146.068756 21732.634766 148.085571 4460.652344 154.002655 3360.63208 158.944702 6297.45166 158.951248 9792.199219 158.963852 440388.625 159.96785 6422.72168 172.085266 8200.56543 175.047638 82207.28125 184.049347 7574.027344 184.07309 380593.0625 190.097244 9477.269531 192.048645 11664.118164 192.057816 17295.599609 192.074066 600938.6875 195.090485 6902.511719 201.099823 31761.953125 202.083405 163197.265625 207.956833 52140.390625 209.106415 7797.991699 214.085419 11305.353516 216.076248 21059.988281 216.097672 5018.245605 221.989029 14193.509766 226.951141 107570.085938 227.115723 28111.292969 234.062866 7162.275879 234.084488 244627.90625 246.048203 5100.657227 246.084595 193490.015625 257.091553 7334.042969 258.096741 26890.070312 281.136475 15151.197266 290.090454 5853.261719 290.14624 3660.581543 307.15799 8334.666992 309.167908 59517.316406 335.154602 9034.836914 353.020599 12430.275391 353.048553 30311.203125 353.096191 231778.46875 353.118652 205902.59375 353.157684 3434849.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355895 PEPMASS=385.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccccc1 INCHI=InChI=1S/C21H24N2O5/c1-28-21(27)18(12-15-8-4-2-5-9-15)23-20(26)17(13-19(24)25)22-14-16-10-6-3-7-11-16/h2-11,17-18,22H,12-14H2,1H3,(H,23,26)(H,24,25) INCHIAUX=WUOCULJDIBUMGT-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355895 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355895 SCANS=12868 51.023949 445659.96875 53.933578 214830.859375 55.69268 234065.765625 65.039268 538828.8125 70.02951 373111.75 76.568031 257242.234375 88.039871 823909.0625 90.327217 254781.984375 91.042969 1054093.75 91.054703 175518464.0 91.059052 3562584.5 91.063744 1059647.625 91.066521 1146198.375 91.069809 550596.0 91.08065 292564.53125 92.547943 830080.125 92.554482 1243369.125 108.081367 436540.75 115.050293 373565.375 118.065262 2069888.25 120.080856 25598998.0 121.064911 1149035.875 127.202263 278672.75 130.064514 490786.34375 131.048889 1103539.25 134.096252 9192601.0 148.514008 282997.6875 160.075485 2142355.25 163.075256 2577761.0 175.086273 2219319.25 178.053345 1090732.25 178.085983 160089552.0 178.118851 1037507.875 180.101578 50925516.0 181.100769 2296365.25 182.060089 605546.75 183.357727 302988.4375 189.102081 1702488.875 190.085815 507189.40625 193.101074 3707921.5 200.070221 6232630.0 201.588867 278763.6875 208.111633 444036.5625 210.127487 11959566.0 211.112045 713708.875 212.069473 532364.6875 217.098465 323464.03125 218.081146 769483.5 220.111481 1866783.75 221.094864 429446.65625 228.064941 953834.5 235.10733 3536609.0 237.138565 553989.375 242.126511 365029.96875 248.105347 384155.0625 249.122757 606989.5 252.067596 288082.59375 253.121902 760638.625 260.091125 4730099.5 262.12149 359899.03125 265.133087 18832778.0 268.133881 402412.96875 270.148285 10874906.0 277.117554 1254542.375 278.102966 428892.59375 279.151581 318407.625 280.133301 1024795.125 290.115784 530312.4375 293.127167 355892.6875 295.97525 333310.4375 297.158905 426099.65625 307.143524 1285574.625 308.127258 542191.6875 318.111237 510439.28125 325.153931 65486104.0 335.138428 1489765.625 350.141022 1259087.5 350.176788 311530.03125 353.149841 719930.125 367.164795 1484654.75 385.174957 64648652.0 392.378204 349460.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016355896 PEPMASS=385.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccccc1 INCHI=InChI=1S/C21H24N2O5/c1-28-21(27)18(12-15-8-4-2-5-9-15)23-20(26)17(13-19(24)25)22-14-16-10-6-3-7-11-16/h2-11,17-18,22H,12-14H2,1H3,(H,23,26)(H,24,25) INCHIAUX=WUOCULJDIBUMGT-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355896 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355896 SCANS=12869 51.65683 121902.226562 65.039398 431344.59375 85.039597 147978.109375 88.039787 318414.09375 91.042976 517605.71875 91.054703 94950464.0 91.059097 1719481.875 91.063721 662852.0 91.066528 689895.5 91.076813 179856.046875 92.172707 147045.265625 92.547768 364466.0 92.554253 633060.375 103.054993 256818.640625 108.081497 183680.921875 114.599907 135855.515625 115.050323 204503.828125 116.345253 137699.203125 118.065018 1128972.25 120.080849 13704625.0 121.065086 842943.125 128.844925 174871.453125 130.065964 207777.328125 131.048691 448178.625 134.096375 4247931.0 146.060532 215468.859375 150.90274 144900.203125 160.075699 794222.625 163.075012 1260337.125 172.074982 284382.53125 175.08638 1532241.125 178.053497 563927.9375 178.060867 479997.09375 178.085983 90094680.0 178.118011 553403.4375 180.101593 27566888.0 180.417145 143801.53125 181.100861 1442222.125 182.059616 207190.875 189.102264 899820.25 190.08493 233238.28125 190.153458 163580.96875 193.100876 2703873.25 193.11792 184116.359375 200.070312 3387301.5 203.082657 202133.171875 208.111816 251769.515625 210.127319 6607527.0 210.143204 158163.234375 211.111267 363085.875 212.069 306023.25 215.081116 252406.640625 217.097076 423091.0625 218.081207 375977.75 220.111389 750580.3125 221.096558 275553.9375 228.064438 473725.375 235.107269 1850028.5 237.137024 255932.984375 249.122879 287233.75 253.12088 380339.6875 260.091492 2985334.0 265.133148 9673896.0 268.13028 232485.75 270.148438 6001547.5 277.117615 797695.375 278.10144 233715.390625 280.131836 507449.5625 293.126831 338150.71875 297.15921 221611.234375 307.143188 663212.0625 308.127136 207686.3125 325.1539 35096284.0 335.138153 552269.4375 350.137848 700356.875 353.149628 182964.6875 367.164642 652675.5 385.175018 33148676.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355897 PEPMASS=407.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCc1ccccc1 INCHI=InChI=1S/C21H24N2O5/c1-28-21(27)18(12-15-8-4-2-5-9-15)23-20(26)17(13-19(24)25)22-14-16-10-6-3-7-11-16/h2-11,17-18,22H,12-14H2,1H3,(H,23,26)(H,24,25) INCHIAUX=WUOCULJDIBUMGT-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:400 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355897 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355897 SCANS=12870 83.489693 2462.336914 91.05481 7638.097168 101.787598 3921.556396 106.065231 5154.875488 107.068298 4070.666504 151.074295 3619.285156 156.078308 68884.6875 158.536896 2626.265625 162.127548 19710.130859 163.131058 23033.509766 164.004303 3248.181396 182.498703 3159.537109 186.064423 5743.470703 202.083588 674663.375 210.127228 5799.734375 212.06781 4492.864746 224.142471 3652.934326 235.179428 8540.967773 256.094055 120014.179688 257.091431 3126.38623 257.161804 6807.46582 258.073853 8720.959961 300.083801 125418.734375 300.118286 5020.806641 300.157257 13551.379883 316.1008 5202.563477 345.15625 4100.063965 347.135345 57702.015625 389.146057 41075.21875 407.045776 10400.637695 407.156891 1456952.625 407.222595 9646.319336 407.241791 12591.202148 407.270203 7186.133789 407.302032 4431.07373 END IONS BEGIN IONS TITLE=CCMSLIB00016355898 PEPMASS=317.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H20N4O3/c21-15(6-7-17-9-12-4-2-1-3-5-12)20-14(16(22)23)8-13-10-18-11-19-13/h1-5,10-11,14,17H,6-9H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=IHBKXUZIWIBWQJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355898 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355898 SCANS=12871 55.019161 51396.019531 56.050579 27509.144531 62.068439 29317.480469 73.605629 28525.179688 82.053558 129961.414062 83.060997 142329.734375 84.077164 35599.667969 91.054733 5298774.0 92.55262 76406.21875 93.045189 138460.46875 95.06076 476892.96875 110.055679 145355.46875 110.071541 22891682.0 110.087059 176362.515625 110.091728 52959.511719 110.246094 33320.171875 111.056213 67660.203125 112.086853 125866.46875 120.080902 4381422.0 122.071548 57688.003906 134.071045 116632.0625 136.086777 113466.09375 138.065948 439185.21875 139.049744 50288.574219 141.285309 38377.945312 146.071335 101241.757812 148.087357 46210.871094 152.081711 11619537.0 152.107086 100085.679688 154.097427 57081.007812 156.050323 103353.5625 156.076645 17237060.0 156.097107 85487.171875 156.103363 111356.5 164.081726 3266782.25 166.02359 39521.257812 166.096878 33779.285156 180.076584 5526378.0 180.101715 9419559.0 180.134506 46422.953125 181.107635 80160.859375 182.09201 102396.414062 185.10675 54808.511719 192.076492 711692.25 198.049774 77682.960938 198.087158 13440079.0 200.118103 286319.4375 209.103516 41610.414062 210.087067 8737900.0 212.11763 49610.84375 246.123398 326596.125 254.128647 66333.195312 271.155212 141454.625 288.133057 49262.214844 299.14978 141655.328125 300.133545 271970.125 317.16037 12469779.0 317.188293 254108.546875 END IONS BEGIN IONS TITLE=CCMSLIB00016355899 PEPMASS=317.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H20N4O3/c21-15(6-7-17-9-12-4-2-1-3-5-12)20-14(16(22)23)8-13-10-18-11-19-13/h1-5,10-11,14,17H,6-9H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=IHBKXUZIWIBWQJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355899 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355899 SCANS=12872 58.744801 457855.9375 58.81823 402457.21875 63.65414 432424.5 68.228104 471720.15625 82.053398 670265.0625 84.230309 440971.25 85.161003 508520.0 91.054688 35333328.0 92.549408 3186875.0 92.555847 1250559.75 93.045433 684759.5 95.060547 3589890.5 110.07148 152192752.0 110.087173 740255.125 112.087257 667660.4375 120.080833 28346682.0 124.937347 2637184.75 126.953033 890134.9375 134.07077 1035342.875 136.086853 807532.5 138.065796 3145992.25 142.948181 1114320.0 146.070847 960127.125 152.081635 77754984.0 154.096832 624609.0 156.076569 113153072.0 160.058243 493324.21875 164.067581 1081557.125 164.081635 21083176.0 169.203339 523793.71875 180.05983 925163.125 180.076492 34454900.0 180.101608 66780348.0 182.092255 946859.6875 192.076416 5160724.0 198.087051 92972272.0 200.118073 1647390.25 210.086945 59406376.0 242.079895 543739.75 246.12355 2046031.0 257.549316 605229.625 258.027863 830599.6875 271.154968 1213598.75 276.036804 1657483.75 299.150024 1088693.75 300.13205 2599576.75 317.160187 94437176.0 317.188416 1793204.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355900 PEPMASS=339.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H20N4O3/c21-15(6-7-17-9-12-4-2-1-3-5-12)20-14(16(22)23)8-13-10-18-11-19-13/h1-5,10-11,14,17H,6-9H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=IHBKXUZIWIBWQJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1530 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355900 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355900 SCANS=12873 54.593029 16271.674805 55.863869 20040.619141 57.205151 15154.662109 58.14674 16827.298828 64.363564 18059.480469 74.868477 18593.158203 75.399803 17296.619141 91.363602 17835.980469 92.553169 37872.332031 95.010742 39601.910156 110.071457 62770.503906 124.937531 1923889.625 132.053101 268674.75 133.037079 113074.117188 142.948013 732249.9375 144.703064 19932.912109 148.934814 90538.507812 160.034012 24571.572266 160.047913 875049.6875 160.0616 24179.943359 164.930252 60590.988281 174.063995 22558.113281 174.08902 129527.921875 177.181274 19921.498047 178.058456 2943995.5 184.073196 104926.445312 186.087906 29249.326172 196.069901 43150.621094 202.083572 5088647.0 220.068817 332657.9375 231.59816 25615.548828 232.034393 27703.773438 232.068985 1321150.0 237.734177 26289.728516 258.026154 708456.4375 274.184723 18906.785156 276.036713 2753067.75 277.039703 53122.820312 277.141937 35002.402344 293.136658 73184.617188 294.048798 29656.742188 295.150879 22570.75 298.018921 355984.125 311.277252 25802.880859 321.12973 36388.542969 339.141968 5837058.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355901 PEPMASS=339.142 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CCNCc1ccccc1)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H20N4O3/c21-15(6-7-17-9-12-4-2-1-3-5-12)20-14(16(22)23)8-13-10-18-11-19-13/h1-5,10-11,14,17H,6-9H2,(H,18,19)(H,20,21)(H,22,23) INCHIAUX=IHBKXUZIWIBWQJ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355901 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355901 SCANS=12874 50.52021 15643.523438 56.09964 10985.706055 65.977592 10634.449219 83.010727 33962.769531 84.783981 19382.164062 92.551941 69112.804688 95.010681 54935.363281 110.071678 88445.890625 130.063904 12886.226562 132.053223 373523.375 133.037186 161787.734375 133.161118 15141.368164 134.068787 23476.587891 160.047928 1160556.75 178.026215 25575.011719 178.058456 4039987.0 180.987747 13058.374023 184.073013 176571.078125 186.087753 40727.394531 196.92868 13601.857422 201.074097 15393.641602 202.043991 46771.371094 202.083572 7106772.5 204.074188 24802.152344 220.069016 429324.09375 220.090286 15463.775391 220.521271 13228.00293 232.068924 1793335.5 240.463745 14735.549805 260.836853 14144.863281 277.141205 63280.917969 293.13739 58925.382812 295.153687 22019.820312 321.132416 66828.867188 339.056824 61883.046875 339.142151 8634623.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355902 PEPMASS=266.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19N3O3/c14-13(19)15-8-4-7-11(12(17)18)16-9-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H3,14,15,19)/t11-/m0/s1 INCHIAUX=VYYZHGZYRUFEDC-NSHDSACASA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1431 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355902 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355902 SCANS=12875 54.44429 73270.75 58.174259 92718.507812 62.279839 186886.09375 62.982281 80198.101562 64.138184 101953.984375 67.33873 94818.5 70.065872 4313197.5 87.619133 89740.570312 91.042976 404533.4375 91.054733 62667864.0 91.06398 357170.125 91.066566 413891.78125 92.551903 272064.28125 108.081032 1471853.875 111.427048 95697.453125 113.071159 8115489.0 114.055061 506222.875 115.086441 108111.398438 116.070869 1423788.625 159.076172 802354.375 160.111725 1329255.5 177.138931 124256.390625 203.117569 1123698.25 205.133484 4984750.0 206.102081 118633.515625 206.117325 6207696.5 219.037872 97127.054688 220.14444 312579.59375 223.143784 3630587.0 248.138443 115957.15625 249.054947 174625.1875 249.069595 486978.84375 249.080185 369564.71875 249.123016 70787848.0 249.165771 448823.625 249.17627 451312.0625 249.22229 123560.835938 250.643051 108944.578125 266.149536 18594662.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355903 PEPMASS=288.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)NCCC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H19N3O3/c14-13(19)15-8-4-7-11(12(17)18)16-9-10-5-2-1-3-6-10/h1-3,5-6,11,16H,4,7-9H2,(H,17,18)(H3,14,15,19)/t11-/m0/s1 INCHIAUX=VYYZHGZYRUFEDC-NSHDSACASA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355903 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355903 SCANS=12876 69.038788 91908.257812 70.677254 86349.828125 72.032097 102402.96875 74.58622 80639.070312 92.047447 253245.328125 92.550812 303630.625 103.426598 88866.109375 110.045029 226841.859375 120.042168 112756.132812 124.060623 222659.46875 130.062042 112779.179688 131.799774 89869.359375 137.068619 122521.828125 138.052383 12290675.0 151.047485 137736.515625 151.467834 109119.15625 152.079361 235468.671875 153.063263 19899474.0 153.083923 243011.921875 157.736862 106670.0 164.03154 367255.03125 166.087036 128104.007812 181.058212 2917480.25 181.073288 67772.59375 199.12056 699106.375 200.104034 95572.15625 201.136398 716917.5625 227.115128 3851658.25 228.098877 2110667.5 242.12619 635800.8125 243.110916 204085.4375 244.141479 218009.671875 245.099854 239433.453125 245.125687 8961310.0 261.569458 113675.023438 270.121002 2448035.25 271.104828 17763014.0 288.064911 388815.6875 288.131317 63201448.0 288.182037 269931.46875 288.198029 515168.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016355904 PEPMASS=274.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(Cc1ccccc1)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C16H19NO3/c1-17(10-12-5-3-2-4-6-12)11-16(20)13-7-8-14(18)15(19)9-13/h2-9,16,18-20H,10-11H2,1H3 INCHIAUX=YENHZTNWVCNPRW-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1176 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355904 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355904 SCANS=12877 59.905571 74356.695312 64.032028 233074.375 65.039268 107360.585938 67.104286 79693.078125 80.955116 67430.328125 81.353233 76627.03125 90.447197 81400.023438 91.039497 125914.234375 91.043053 341354.0 91.054733 46279400.0 91.063744 184218.421875 91.066681 345615.09375 92.550713 265223.9375 92.555832 93581.710938 117.070473 90264.25 120.080559 385163.84375 123.044006 1337949.875 132.080948 434143.375 134.095993 122694.5625 135.044174 184536.875 137.05954 202154.703125 144.080231 94745.898438 146.059692 425743.625 146.09639 254417.875 147.04364 134278.046875 149.060089 119794.921875 153.054276 96864.890625 160.076279 92874.445312 164.070145 676993.75 165.078217 3079887.25 166.086105 260410.71875 167.085327 333504.25 178.085861 666946.25 179.085907 218214.421875 181.100723 198787.828125 182.075211 143592.09375 183.078415 185127.28125 195.079941 192048.65625 197.680115 81306.976562 199.075119 226046.046875 207.080093 671499.125 208.025772 80441.601562 213.069962 163187.0 213.090622 3919571.5 225.090683 1677762.625 227.105911 662677.3125 256.077484 653751.375 256.088074 626536.3125 256.132751 93376904.0 256.17688 382521.46875 256.189056 685198.5625 256.220581 151156.9375 274.14328 9794427.0 274.174469 131799.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016355905 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-8-11(16)6-7-12(13(17)18)15-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9,14H2,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=VMAZZENYZZLLNF-KIYNQFGBSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355905 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355905 SCANS=12878 55.055141 10145.796875 56.05027 38028.980469 63.28764 6790.213379 64.860008 4405.842285 65.039124 7087.639648 70.021858 4302.387695 73.80526 5759.288574 74.024483 6052.979004 75.40918 4752.915039 82.065697 179408.3125 84.081337 63681.109375 86.015388 6953.23291 86.097031 10679.833008 91.042953 16196.898438 91.054718 2931470.75 91.063782 17061.527344 91.066498 19575.519531 92.058006 6067.67041 92.553017 15857.994141 98.060364 7094.415039 99.092278 9833.297852 100.07605 921658.125 101.059898 16565.384766 108.081009 74326.515625 112.731613 5557.630371 114.05603 6188.512695 120.080566 6965.883789 122.330658 5093.138672 126.054657 17529.869141 127.086098 8397.770508 128.070587 804697.75 129.069778 22932.447266 143.081253 47944.769531 144.065475 38268.597656 145.097321 33644.59375 146.081009 258577.359375 146.09288 6670.312988 156.409576 5036.205078 160.111557 12651.295898 164.070755 46758.457031 165.776306 5502.467285 172.111557 69487.117188 174.127869 44421.300781 189.138397 190185.453125 190.122437 130498.921875 206.119583 6434.600586 207.148758 144120.96875 208.132965 9422.896484 217.132736 30405.25 218.117233 1105736.375 227.181381 5118.449707 235.143784 474492.5 235.162613 8756.180664 236.12764 397101.6875 253.09935 19109.482422 253.154221 3261206.75 253.224838 8909.899414 267.83429 5009.836914 END IONS BEGIN IONS TITLE=CCMSLIB00016355906 PEPMASS=275.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCC(O)CC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-8-11(16)6-7-12(13(17)18)15-9-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9,14H2,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=VMAZZENYZZLLNF-KIYNQFGBSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355906 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355906 SCANS=12879 51.114101 2956.459717 59.623539 2333.078125 61.05254 2518.071533 64.280182 3334.119629 68.053719 2977.455322 71.982597 7216.78418 75.570053 2981.763916 83.30809 2992.36377 86.01516 8853.397461 91.054657 40820.414062 92.057968 22017.210938 92.550751 14894.498047 94.69735 3229.696777 103.797493 2608.064941 124.937408 9232.371094 134.096268 47059.5 142.948334 3712.098145 150.052353 15530.154297 159.509033 3235.972168 166.070679 39878.570312 166.082397 4330.774902 168.06279 91582.0 184.082062 16214.599609 211.119278 6144.943848 212.103912 3380.461914 229.130554 26362.800781 231.146057 17421.439453 232.072296 13280.638672 239.113953 8147.766602 240.098892 88700.195312 248.289673 3306.783691 257.103577 6298.04248 257.125122 1170708.375 258.109863 19748.75 275.057343 4532.21582 275.073212 12848.390625 275.136047 2176495.75 275.18454 11522.273438 275.19812 13694.230469 275.216797 6545.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016355907 PEPMASS=253.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-12(13(17)18)7-6-11(16)9-15-8-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9,14H2,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=ASAZCUKUFGOWQD-KIYNQFGBSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355907 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355907 SCANS=12880 55.055141 10145.796875 56.05027 38028.980469 63.28764 6790.213379 64.860008 4405.842285 65.039124 7087.639648 70.021858 4302.387695 73.80526 5759.288574 74.024483 6052.979004 75.40918 4752.915039 82.065697 179408.3125 84.081337 63681.109375 86.015388 6953.23291 86.097031 10679.833008 91.042953 16196.898438 91.054718 2931470.75 91.063782 17061.527344 91.066498 19575.519531 92.058006 6067.67041 92.553017 15857.994141 98.060364 7094.415039 99.092278 9833.297852 100.07605 921658.125 101.059898 16565.384766 108.081009 74326.515625 112.731613 5557.630371 114.05603 6188.512695 120.080566 6965.883789 122.330658 5093.138672 126.054657 17529.869141 127.086098 8397.770508 128.070587 804697.75 129.069778 22932.447266 143.081253 47944.769531 144.065475 38268.597656 145.097321 33644.59375 146.081009 258577.359375 146.09288 6670.312988 156.409576 5036.205078 160.111557 12651.295898 164.070755 46758.457031 165.776306 5502.467285 172.111557 69487.117188 174.127869 44421.300781 189.138397 190185.453125 190.122437 130498.921875 206.119583 6434.600586 207.148758 144120.96875 208.132965 9422.896484 217.132736 30405.25 218.117233 1105736.375 227.181381 5118.449707 235.143784 474492.5 235.162613 8756.180664 236.12764 397101.6875 253.09935 19109.482422 253.154221 3261206.75 253.224838 8909.899414 267.83429 5009.836914 END IONS BEGIN IONS TITLE=CCMSLIB00016355908 PEPMASS=275.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N[C@@H](CCC(O)CNCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H20N2O3/c14-12(13(17)18)7-6-11(16)9-15-8-10-4-2-1-3-5-10/h1-5,11-12,15-16H,6-9,14H2,(H,17,18)/t11?,12-/m0/s1 INCHIAUX=ASAZCUKUFGOWQD-KIYNQFGBSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355908 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355908 SCANS=12881 51.114101 2956.459717 59.623539 2333.078125 61.05254 2518.071533 64.280182 3334.119629 68.053719 2977.455322 71.982597 7216.78418 75.570053 2981.763916 83.30809 2992.36377 86.01516 8853.397461 91.054657 40820.414062 92.057968 22017.210938 92.550751 14894.498047 94.69735 3229.696777 103.797493 2608.064941 124.937408 9232.371094 134.096268 47059.5 142.948334 3712.098145 150.052353 15530.154297 159.509033 3235.972168 166.070679 39878.570312 166.082397 4330.774902 168.06279 91582.0 184.082062 16214.599609 211.119278 6144.943848 212.103912 3380.461914 229.130554 26362.800781 231.146057 17421.439453 232.072296 13280.638672 239.113953 8147.766602 240.098892 88700.195312 248.289673 3306.783691 257.103577 6298.04248 257.125122 1170708.375 258.109863 19748.75 275.057343 4532.21582 275.073212 12848.390625 275.136047 2176495.75 275.18454 11522.273438 275.19812 13694.230469 275.216797 6545.644531 END IONS BEGIN IONS TITLE=CCMSLIB00016355909 PEPMASS=235.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccccc1 INCHI=InChI=1S/C14H22N2O/c1-13(17)16-11-7-3-6-10-15-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,16,17) INCHIAUX=TZGJTULGMSOYBY-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355909 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355909 SCANS=12882 58.79427 687635.125 60.045189 389901.9375 65.039383 441210.40625 66.852661 244593.921875 72.04509 921765.6875 84.076202 395211.78125 84.081306 9360693.0 84.085182 200544.78125 86.096977 4095601.5 91.043007 1051398.375 91.054703 161768560.0 91.063751 900923.625 91.066612 1153661.5 92.548363 598465.6875 92.554359 676412.0 102.774406 326855.875 108.081123 758915.4375 110.231956 274849.53125 114.539337 288648.78125 120.080917 1326172.75 121.214958 425015.65625 126.08226 576961.6875 126.091293 8584228.0 128.106964 19150030.0 128.114594 309435.40625 128.117035 394728.71875 128.777786 336608.9375 162.324036 317205.75 176.143112 13863904.0 183.985352 253663.796875 186.888397 349060.84375 193.16983 1058913.625 218.153687 1319497.25 235.180038 319646528.0 235.229156 2286556.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355910 PEPMASS=235.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccccc1 INCHI=InChI=1S/C14H22N2O/c1-13(17)16-11-7-3-6-10-15-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,16,17) INCHIAUX=TZGJTULGMSOYBY-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:828 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355910 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355910 SCANS=12883 58.794201 1892670.25 60.04504 829230.5625 65.039352 1410910.375 72.044983 2739960.5 72.978432 848192.875 84.076233 974886.125 84.081322 24072164.0 84.921417 902370.375 86.097054 10117617.0 91.042923 2274993.25 91.054703 428953088.0 92.549202 921585.9375 108.080627 2489051.0 108.428131 1000262.25 120.080917 2344233.0 126.091347 25187276.0 128.106964 46221140.0 141.218063 882808.625 176.143051 33045972.0 193.169815 1919210.625 218.15358 3730403.25 235.180038 843738176.0 235.22876 5917428.5 248.50975 1147681.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355911 PEPMASS=235.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCCNCc1ccccc1 INCHI=InChI=1S/C14H22N2O/c1-13(17)16-11-7-3-6-10-15-12-14-8-4-2-5-9-14/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,16,17) INCHIAUX=TZGJTULGMSOYBY-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:594 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355911 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355911 SCANS=12884 54.45108 753974.5625 58.794189 1975397.75 62.655788 711485.25 65.03923 1634291.125 69.070732 765347.1875 72.045021 2590013.0 73.131844 779468.5 84.08136 23704184.0 86.097 11179423.0 90.422539 777232.25 91.042938 2523267.75 91.05471 450236032.0 91.059052 8253787.0 91.063721 2522490.25 91.066658 3634506.75 92.550911 1516805.0 108.08107 2422618.25 120.0812 2377766.75 126.082321 1405813.25 126.09137 25528266.0 128.097366 1880043.5 128.10701 48170588.0 148.72435 922879.9375 151.48674 767139.375 163.826294 913147.5625 176.143188 35428160.0 176.158768 1959162.75 193.169617 2626452.75 218.154327 3157893.5 235.180084 890313984.0 235.228928 6461121.5 235.242523 2157613.0 235.272034 1198853.375 END IONS BEGIN IONS TITLE=CCMSLIB00016355912 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-9(14)17-8-11(12(15)16)13-7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=KAZCBFPWZOOFBT-NSHDSACASA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355912 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355912 SCANS=12885 56.17453 1473.205811 56.68961 1532.479248 84.081444 2730.139648 85.084618 4588.53418 86.096489 1932.233521 87.100113 2068.202393 91.054703 392521.21875 92.057999 68741.046875 92.552933 6253.188965 93.061333 36976.898438 94.064774 5215.30957 106.065262 17445.169922 115.02124 2175.412354 116.070801 2407.744873 119.049202 2514.607666 125.286972 1822.836426 127.094627 2398.493164 128.097183 3851.103516 129.110413 5779.356934 130.112625 6519.922852 131.033524 2691.016602 131.115585 4220.913086 132.081451 2693.859375 151.07518 75110.804688 154.296173 1883.553467 160.624725 1872.450439 177.146942 3845.262451 178.085892 40086.09375 178.150772 2695.943848 179.152863 5109.213867 191.883179 1900.148071 192.103027 3539.788818 196.097107 3840.41626 220.096237 4403.905762 238.08754 6516.882812 238.106857 65820.0625 238.145416 3532.615234 238.189209 315534.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355913 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)OC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C12H15NO4/c1-9(14)17-8-11(12(15)16)13-7-10-5-3-2-4-6-10/h2-6,11,13H,7-8H2,1H3,(H,15,16)/t11-/m0/s1 INCHIAUX=KAZCBFPWZOOFBT-NSHDSACASA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355913 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355913 SCANS=12886 51.02396 120212.5 52.49688 130650.742188 60.7029 143217.03125 65.039284 280197.34375 85.041313 141640.828125 88.039627 338285.8125 90.047096 177961.484375 91.031647 196766.3125 91.039597 479490.6875 91.04303 1116596.25 91.05471 167803648.0 91.064217 493358.84375 91.066681 1245554.0 91.080078 164180.90625 92.549217 343935.125 92.554764 279047.21875 102.055428 286356.125 107.484558 142581.8125 110.316093 174334.9375 110.324577 163964.0 120.46373 158421.75 131.033951 1482352.375 132.080261 303741.78125 133.064362 256106.109375 137.876129 154244.140625 138.371765 150996.453125 150.091446 382128.4375 178.073364 153707.921875 178.085938 15699649.0 192.10173 1231875.5 196.096497 1435278.375 220.09613 1749740.625 238.106918 26622006.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355914 PEPMASS=240.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(Cc1ccccc1)NCc1ccccc1 INCHI=InChI=1S/C17H21N/c1-17(2,13-15-9-5-3-6-10-15)18-14-16-11-7-4-8-12-16/h3-12,18H,13-14H2,1-2H3 INCHIAUX=WUWANIZIMGVMSA-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355914 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355914 SCANS=12887 50.016048 51339.480469 51.915192 34455.769531 55.055321 43182.433594 59.689529 38773.996094 63.78717 36222.066406 65.03923 113342.773438 84.945992 40892.144531 90.046753 67731.132812 91.032089 42317.945312 91.039574 93072.25 91.042923 286967.3125 91.045273 245675.40625 91.054718 40466748.0 91.063843 153553.359375 91.066681 285385.125 92.54805 67200.492188 92.553169 138354.203125 101.516312 42821.363281 105.070137 741067.375 108.061508 70686.0625 108.065987 174354.734375 108.081047 25980384.0 133.101089 10858172.0 140.648392 41175.519531 240.17421 8076850.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355915 PEPMASS=228.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H17NO/c17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2 INCHIAUX=XAOCLQUZOIZSHV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355915 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355915 SCANS=12888 50.45496 416609.6875 50.71175 456750.71875 52.531269 1054541.5 52.93969 471279.90625 63.023762 644057.375 65.039574 1213565.875 71.356903 483820.96875 71.590752 550136.6875 89.039284 647878.9375 91.03643 921830.5625 91.039551 1377707.875 91.042999 4902386.5 91.054741 661699456.0 91.064079 2171243.0 91.066689 4901558.0 91.073441 920976.1875 91.275398 595341.9375 91.561707 660159.125 92.057999 930614.3125 92.553558 2775054.5 103.054901 723029.875 115.054253 4658829.0 118.065422 2705049.5 119.07309 1312205.25 120.080933 19820124.0 120.088226 451946.46875 132.080566 7515866.0 166.077438 811946.625 178.076538 3453360.25 181.10083 13699161.0 193.101151 25399984.0 210.049683 771044.9375 210.086334 3779752.25 210.127487 543211520.0 210.169556 3726293.25 228.138 76062912.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355916 PEPMASS=228.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OC(CNCc1ccccc1)c1ccccc1 INCHI=InChI=1S/C15H17NO/c17-15(14-9-5-2-6-10-14)12-16-11-13-7-3-1-4-8-13/h1-10,15-17H,11-12H2 INCHIAUX=XAOCLQUZOIZSHV-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:522 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355916 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355916 SCANS=12889 50.016041 805331.3125 51.023842 856602.8125 51.67366 303562.53125 52.531059 1332686.25 53.479622 397712.4375 63.02375 495472.625 65.039391 1972098.25 82.334824 385217.09375 89.039017 542711.5625 90.047256 681037.0 91.027496 622849.3125 91.032738 1015570.3125 91.036278 1064588.75 91.039307 1725155.5 91.042847 5959538.0 91.045219 4733453.5 91.054703 835978944.0 91.063904 4950674.5 91.066597 5784150.5 91.069946 2155825.5 91.073334 1026462.6875 91.07991 1433665.375 92.552353 1384652.125 93.070007 490898.0625 103.054642 1047377.0625 105.069588 568650.875 106.065361 864393.75 115.054169 4925804.5 118.06517 3250073.75 119.073021 1225188.375 120.080833 24450664.0 132.080566 9653684.0 165.070007 779930.1875 166.077438 567631.9375 178.07753 3873043.5 179.084717 680928.1875 181.10083 17005566.0 193.086624 521381.46875 193.100952 31829876.0 210.085907 3905235.75 210.09433 3410774.0 210.127441 625212160.0 210.159653 3523589.5 210.16925 4376060.5 210.215286 690055.5 228.137909 86933408.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355917 PEPMASS=232.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCc1ccccc1 INCHI=InChI=1S/C9H14NO4P/c11-15(12,13)14-7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,11,12,13) INCHIAUX=RHJIIPBJTFTYRD-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355917 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355917 SCANS=12890 51.98103 126973.335938 57.140362 116495.546875 65.039467 280799.8125 65.647392 132778.65625 82.753143 113791.390625 91.054688 51944996.0 92.552063 938087.25 105.070137 2093922.5 117.069733 295837.34375 134.06897 349090.03125 134.075073 1003173.6875 134.079453 515387.84375 134.096298 138837184.0 134.113174 901458.25 134.117493 1060911.875 134.123245 308971.25 148.360016 124735.8125 155.045685 129540.421875 192.887466 126652.789062 232.072922 16531166.0 249.303589 141726.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016355918 PEPMASS=254.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCCNCc1ccccc1 INCHI=InChI=1S/C9H14NO4P/c11-15(12,13)14-7-6-10-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,11,12,13) INCHIAUX=RHJIIPBJTFTYRD-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355918 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355918 SCANS=12891 54.693611 60973.476562 60.733212 73292.335938 70.844109 71798.859375 82.183418 68758.085938 91.048912 170225.703125 91.054688 4007544.25 92.552292 496670.03125 103.775787 80638.539062 105.069817 149720.109375 120.966187 32104570.0 126.131958 76213.078125 134.074936 115723.546875 134.096298 16427091.0 138.976471 706350.8125 156.078186 4893430.5 218.7444 82557.726562 231.550217 78011.164062 245.126877 78511.765625 254.054688 4471075.0 254.082062 100311.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016355919 PEPMASS=276.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCc1ccccc1 INCHI=InChI=1S/C10H14NO6P/c12-10(13)9(7-17-18(14,15)16)11-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1 INCHIAUX=UYTMSXLPBVQVED-VIFPVBQESA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:2804 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355919 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355919 SCANS=12892 51.023991 38910.527344 63.56459 38152.964844 81.856972 56426.882812 88.039917 576471.125 91.042969 178930.109375 91.054718 27037710.0 91.063797 120874.804688 91.06662 181455.640625 92.548058 175703.046875 92.554642 259236.0 94.679298 55616.070312 125.204643 49444.902344 130.555176 58398.445312 132.080826 352269.71875 133.06456 110722.25 161.059357 126001.1875 162.913635 48360.257812 178.053391 212600.078125 178.060944 194532.171875 178.086014 34951756.0 178.1185 232722.53125 178.155945 58853.105469 192.307327 46945.957031 230.056259 142648.625 276.062622 3547830.0 291.765869 56327.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016355920 PEPMASS=298.045 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](COP(=O)(O)O)NCc1ccccc1 INCHI=InChI=1S/C10H14NO6P/c12-10(13)9(7-17-18(14,15)16)11-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)(H2,14,15,16)/t9-/m0/s1 INCHIAUX=UYTMSXLPBVQVED-VIFPVBQESA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:2760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355920 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355920 SCANS=12893 50.016331 4179.327637 53.517109 2040.294434 53.928261 1973.756714 61.871368 2086.345947 62.558071 2102.639404 68.979301 2162.929932 91.048973 5152.784668 91.054749 112443.578125 91.059311 2143.961182 109.568672 2245.617432 117.070007 15627.487305 120.966209 1063018.25 120.9841 6224.845703 131.069397 2327.318115 133.064438 6983.94873 134.096283 20344.494141 138.976562 28909.429688 144.078079 34673.703125 156.078247 82919.882812 161.059738 8470.175781 161.992279 7239.611816 172.073044 59618.875 174.08873 168726.203125 178.086136 49200.4375 200.029465 9985.835938 200.038574 6835.059082 200.067947 1386384.375 200.106308 8060.54248 200.11705 3609.910889 218.078125 11669.192383 252.039856 7529.287109 298.044525 141720.3125 298.345673 2813.809326 END IONS BEGIN IONS TITLE=CCMSLIB00016355921 PEPMASS=290.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H16NO6P/c1-8(18-19(15,16)17)10(11(13)14)12-7-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14)(H2,15,16,17)/t8-,10+/m1/s1 INCHIAUX=ASKGBBKGACJSEL-SCZZXKLOSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:2678 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355921 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355921 SCANS=12894 51.023998 125242.742188 53.841301 131897.140625 56.050171 215533.953125 65.039223 129908.96875 65.806198 119843.492188 70.03566 137380.890625 72.914917 149130.921875 78.047539 134056.90625 85.254463 117362.820312 91.042976 468989.5 91.054733 74938944.0 91.063744 444255.0 91.066628 561820.1875 91.076942 171436.1875 92.550072 311428.15625 92.555206 139806.921875 102.055267 2304561.25 105.07016 307996.84375 107.049957 147679.390625 119.085426 284636.8125 144.080246 707734.8125 146.096283 18241410.0 164.106949 460171.4375 174.091354 3099936.25 192.065247 930935.5 192.073837 507786.6875 192.101654 128914376.0 192.138046 848295.75 192.158447 229615.390625 242.753922 160593.5 244.074753 178518.453125 290.078613 4594068.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355922 PEPMASS=312.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@@H](OP(=O)(O)O)[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H16NO6P/c1-8(18-19(15,16)17)10(11(13)14)12-7-9-5-3-2-4-6-9/h2-6,8,10,12H,7H2,1H3,(H,13,14)(H2,15,16,17)/t8-,10+/m1/s1 INCHIAUX=ASKGBBKGACJSEL-SCZZXKLOSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:2580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355922 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355922 SCANS=12895 63.248131 1713.607666 68.855293 2017.057007 87.900543 1935.781006 91.05455 12800.016602 92.551224 5518.251953 116.392479 2711.759521 118.231789 1752.589844 120.966187 5857.974609 158.093842 4139.869141 165.054642 2908.97876 181.100723 3025.901123 188.104034 18246.455078 188.871048 2235.314697 192.101791 7295.686523 202.085938 3475.341309 205.068878 3275.252441 214.083435 76187.609375 220.131668 2512.155518 248.090912 4482.060547 266.102295 14295.46582 312.059021 4050.838379 312.111694 3338.090332 312.194824 12385.364258 END IONS BEGIN IONS TITLE=CCMSLIB00016355923 PEPMASS=352.094 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NCc1ccccc1 INCHI=InChI=1S/C16H18NO6P/c18-16(19)15(17-11-13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)23-24(20,21)22/h1-9,15,17H,10-11H2,(H,18,19)(H2,20,21,22)/t15-/m0/s1 INCHIAUX=ONQLKNVWAADGHZ-HNNXBMFYSA-N PUBMED=Benzaldehyde_Amine_batch3_P3_F10.mzML:scan:2674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355923 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355923 SCANS=12896 62.35685 2171.739014 91.042953 3281.718262 91.054733 639019.3125 91.06636 3736.051758 92.552933 17732.662109 102.652946 2336.370117 191.085785 5912.458496 205.068481 4097.472168 216.042053 18845.535156 228.041489 7228.866699 286.20575 2562.315186 289.061401 17435.492188 306.059326 2344.007568 306.088318 100917.125 306.123901 4094.95459 307.072052 3279.169434 352.093811 139795.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355924 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C10H13NO2/c1-2-11-9(10(12)13)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13) INCHIAUX=JLHJCPDYFXYNFG-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355924 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355924 SCANS=12897 54.98542 8843.541016 58.065971 388563.21875 68.47422 9059.824219 79.054718 11625.949219 81.896172 9972.125977 90.480141 11000.899414 91.054314 53570.613281 92.55307 39139.097656 107.049347 33776.472656 115.054222 106488.765625 117.057762 13904.423828 117.07003 909853.375 119.048943 18160.453125 121.064667 24360.404297 122.068451 31816.087891 123.043869 15689.455078 134.061417 11755.680664 134.096313 70179.03125 135.043976 138697.015625 135.080322 134793.328125 137.059601 367505.125 145.064667 2795820.75 148.051315 14104.722656 151.062592 171538.6875 151.075027 38843.074219 152.106934 28027.517578 155.060654 25068.273438 162.091141 58423.726562 163.022278 16805.662109 163.07515 14983144.0 163.103409 96707.765625 164.490509 10047.53418 180.039856 21005.650391 180.05925 47570.210938 180.068344 126290.195312 180.075302 68388.679688 180.101685 18790050.0 180.127884 141103.328125 180.134277 148477.203125 180.14447 40802.519531 180.152969 23656.548828 END IONS BEGIN IONS TITLE=CCMSLIB00016355925 PEPMASS=180.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C10H13NO2/c1-2-11-9(10(12)13)8-6-4-3-5-7-8/h3-7,9,11H,2H2,1H3,(H,12,13) INCHIAUX=JLHJCPDYFXYNFG-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1365 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355925 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355925 SCANS=12898 51.05603 322002.78125 53.960258 318772.625 77.039368 841689.8125 79.054817 13392898.0 92.551849 651855.0625 95.049583 3193970.25 106.065567 946413.5 107.049423 54523812.0 134.096344 153169152.0 135.022385 2585139.0 135.027542 1032180.8125 135.04393 319064256.0 135.065063 2071758.75 137.060089 651211.25 145.064743 3326802.0 153.054596 1723700.375 162.090027 422264.71875 163.075073 7921922.5 176.070404 394676.125 180.101624 121667144.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355926 PEPMASS=255.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C11H14N2O5/c1-2-12-8(11(15)16)5-7-3-4-10(14)9(6-7)13(17)18/h3-4,6,8,12,14H,2,5H2,1H3,(H,15,16)/t8-/m0/s1 INCHIAUX=QRZDLRMYVWTCHZ-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1302 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355926 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355926 SCANS=12899 52.271999 587674.6875 56.050468 137182.3125 63.773369 133685.453125 92.049622 159833.578125 92.549713 660118.5625 93.872337 141574.453125 102.055367 690048.1875 104.716568 143565.765625 105.05748 175869.71875 107.763222 154065.234375 117.044823 356915.21875 118.041656 156630.46875 118.052307 156246.265625 118.065483 193368.640625 119.060562 264307.1875 120.04425 522228.15625 120.056831 338950.78125 120.08078 153737.671875 124.051613 157757.71875 133.052032 634230.5625 133.088455 262502.0625 134.036179 329460.90625 135.055435 252237.359375 136.039032 420383.71875 145.076538 203489.671875 146.024323 168978.328125 146.036011 284240.78125 146.047333 1034834.4375 146.05867 214976.3125 146.083694 345047.1875 148.03923 1659708.375 148.075394 222460.546875 152.034088 316799.375 161.083344 467482.375 163.098862 3591478.5 164.033951 4570580.5 164.044342 160193.984375 166.049454 987015.375 168.028961 14225168.0 168.043732 261628.359375 174.078842 317264.4375 178.086334 1169976.375 180.052765 458397.5625 181.060272 1603795.5 182.044113 186054.296875 191.08075 239907.984375 192.029007 360928.1875 192.089005 958857.625 209.050949 1827240.5 209.058929 1590858.875 209.091858 239249104.0 209.124619 1075126.25 209.133484 1656494.75 209.156601 336962.78125 210.039398 6189066.0 210.059616 253218.859375 210.569122 156884.484375 217.166275 701150.25 228.169418 299929.53125 237.087021 1356446.5 255.042557 615303.3125 255.097137 90435424.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355927 PEPMASS=255.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C11H14N2O5/c1-2-12-8(11(15)16)5-7-3-4-10(14)9(6-7)13(17)18/h3-4,6,8,12,14H,2,5H2,1H3,(H,15,16)/t8-/m0/s1 INCHIAUX=QRZDLRMYVWTCHZ-QMMMGPOBSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355927 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355927 SCANS=12900 52.272789 1736.256592 57.293591 1770.395996 92.552193 2209.020996 96.459267 2224.906982 102.055794 2008.137817 109.551521 1960.231934 148.03862 2848.075439 152.082932 2079.861572 163.098755 7230.277344 164.034332 14739.483398 166.050598 3802.007568 168.029236 40044.90625 178.085999 6355.168945 181.060562 6367.102051 192.088593 3591.466797 195.166962 2163.191895 209.050781 3193.917725 209.091888 676354.6875 210.039215 17581.138672 218.619614 2243.789795 237.086548 3192.939941 255.097122 244574.21875 255.176682 6431.833008 255.197693 2802.308105 END IONS BEGIN IONS TITLE=CCMSLIB00016355928 PEPMASS=219.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C13H18N2O/c1-3-14-7-6-10-9-15-13-5-4-11(16-2)8-12(10)13/h4-5,8-9,14-15H,3,6-7H2,1-2H3 INCHIAUX=UNPLGMNGAFLKSH-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355928 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355928 SCANS=12901 58.065971 6797241.0 58.068958 243659.890625 60.402149 107647.179688 86.096916 250021.5625 87.100342 332253.0625 92.549347 155568.34375 92.554337 135082.328125 115.054108 212985.234375 117.069939 211492.15625 118.065033 262112.203125 130.064865 651020.5 130.41301 125637.539062 131.072571 925011.25 142.064835 317849.5625 143.072662 1682194.875 144.080688 758541.75 144.101746 428313.875 145.084763 236197.875 145.105057 683208.625 146.087143 209844.171875 146.097046 176156.421875 147.067642 499416.53125 147.080002 373949.90625 148.064255 242675.96875 148.075439 3531910.25 158.030823 125824.859375 159.067688 7791258.0 162.09111 66379148.0 162.113541 368661.3125 162.11911 523332.40625 174.0327 359726.5625 174.059708 1448323.25 174.091187 266084624.0 174.122925 1934141.0 174.131516 723629.875 174.158264 325625.46875 175.21196 146771.984375 187.151291 170147.53125 202.113907 221700.609375 202.415192 138014.453125 219.148819 8935780.0 219.177872 2412612.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355929 PEPMASS=219.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C13H18N2O/c1-3-14-7-6-10-9-15-13-5-4-11(16-2)8-12(10)13/h4-5,8-9,14-15H,3,6-7H2,1-2H3 INCHIAUX=UNPLGMNGAFLKSH-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355929 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355929 SCANS=12902 54.79356 12642.795898 54.795959 4832.672363 55.055019 3983.813232 57.07061 5308.50293 58.065948 76506.210938 59.050121 11465.665039 59.06934 30295.328125 60.053719 4181.831055 75.683838 3914.443115 84.247337 3826.72876 86.096992 13994.113281 87.044579 241061.53125 87.049149 5159.65332 87.080887 14876.12793 87.100121 21428.660156 88.047897 125551.359375 88.084267 11075.583008 88.103401 6265.722168 92.550957 7311.122559 94.827461 3624.02832 100.112396 44438.160156 101.115593 48484.574219 105.070213 88667.585938 112.075668 8884.71875 113.079048 4914.566895 114.091454 22320.740234 115.094788 31753.277344 130.086182 10742.895508 131.089432 12063.019531 132.101868 18491.236328 132.138275 39952.347656 133.10524 18439.632812 133.141739 66922.8125 135.470886 4153.583496 144.101807 867371.5 145.085358 9421.46582 145.105347 1524455.375 146.08783 15459.957031 148.932251 4632.842285 149.965454 4274.89209 159.067886 13529.662109 159.120743 13313.474609 160.076019 8110.679688 162.091232 94687.179688 174.091156 441850.375 174.123535 5685.851074 186.148605 44317.402344 187.152145 420071.78125 201.138809 8343.166992 201.166946 9499.724609 219.093704 5789.600098 219.11467 10181.041016 219.149429 1189792.25 219.178268 6132773.0 219.214096 19818.9375 219.222763 41088.019531 219.23494 12419.767578 END IONS BEGIN IONS TITLE=CCMSLIB00016355930 PEPMASS=159.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(=N)NCCCCN INCHI=InChI=1S/C7H18N4/c1-2-10-7(9)11-6-4-3-5-8/h2-6,8H2,1H3,(H3,9,10,11) INCHIAUX=JKRLJHMQSXHBAU-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355930 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355930 SCANS=12903 57.488121 29581.449219 58.06583 225454.4375 60.053421 46899.554688 60.056461 1107287.0 60.05965 34513.988281 64.692047 30186.861328 65.394943 29166.363281 72.08149 1246670.5 86.096687 31313.123047 90.977173 9220101.0 92.551781 64874.203125 97.076477 1097972.75 97.090767 35344.410156 100.094803 89730.976562 100.098793 179506.21875 100.101624 133901.734375 100.112473 31786264.0 100.126091 233489.59375 100.133568 48435.085938 114.081581 54231.324219 114.102814 16049503.0 114.115463 87588.210938 114.119522 127015.984375 125.107483 57980.964844 127.228317 33186.707031 142.133743 316002.78125 146.326309 32007.470703 159.160278 5674464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355931 PEPMASS=159.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(=N)NCCCCN INCHI=InChI=1S/C7H18N4/c1-2-10-7(9)11-6-4-3-5-8/h2-6,8H2,1H3,(H3,9,10,11) INCHIAUX=JKRLJHMQSXHBAU-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355931 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355931 SCANS=12904 58.06356 1621.801392 58.066132 4320.115723 70.784302 1475.119629 72.081467 4669.166992 74.09716 58385.972656 79.590019 1951.691406 86.097023 163472.109375 86.102417 3245.592773 87.044617 164361.578125 100.112488 242473.90625 114.091614 29444.259766 114.127968 19396.914062 132.080856 6022.200684 142.122528 30160.787109 159.067795 2576.286621 159.091034 14945.850586 159.110886 2495.715576 159.158035 2344.216064 159.185165 25394.896484 160.133072 715079.5 160.160507 4342.785645 END IONS BEGIN IONS TITLE=CCMSLIB00016355932 PEPMASS=159.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCNC(=N)N INCHI=InChI=1S/C7H18N4/c1-2-10-5-3-4-6-11-7(8)9/h10H,2-6H2,1H3,(H4,8,9,11) INCHIAUX=TWFAAWHLPFVXGG-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1703 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355932 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355932 SCANS=12905 57.488121 29581.449219 58.06583 225454.4375 60.053421 46899.554688 60.056461 1107287.0 60.05965 34513.988281 64.692047 30186.861328 65.394943 29166.363281 72.08149 1246670.5 86.096687 31313.123047 90.977173 9220101.0 92.551781 64874.203125 97.076477 1097972.75 97.090767 35344.410156 100.094803 89730.976562 100.098793 179506.21875 100.101624 133901.734375 100.112473 31786264.0 100.126091 233489.59375 100.133568 48435.085938 114.081581 54231.324219 114.102814 16049503.0 114.115463 87588.210938 114.119522 127015.984375 125.107483 57980.964844 127.228317 33186.707031 142.133743 316002.78125 146.326309 32007.470703 159.160278 5674464.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355933 PEPMASS=159.161 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCCNC(=N)N INCHI=InChI=1S/C7H18N4/c1-2-10-5-3-4-6-11-7(8)9/h10H,2-6H2,1H3,(H4,8,9,11) INCHIAUX=TWFAAWHLPFVXGG-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355933 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355933 SCANS=12906 58.06356 1621.801392 58.066132 4320.115723 70.784302 1475.119629 72.081467 4669.166992 74.09716 58385.972656 79.590019 1951.691406 86.097023 163472.109375 86.102417 3245.592773 87.044617 164361.578125 100.112488 242473.90625 114.091614 29444.259766 114.127968 19396.914062 132.080856 6022.200684 142.122528 30160.787109 159.067795 2576.286621 159.091034 14945.850586 159.110886 2495.715576 159.158035 2344.216064 159.185165 25394.896484 160.133072 715079.5 160.160507 4342.785645 END IONS BEGIN IONS TITLE=CCMSLIB00016355934 PEPMASS=205.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C7H16N4O3/c1-2-10-5(6(12)13)3-4-14-11-7(8)9/h5,10H,2-4H2,1H3,(H,12,13)(H4,8,9,11)/t5-/m0/s1 INCHIAUX=SSXIZAROOCWHMX-YFKPBYRVSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355934 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355934 SCANS=12907 52.175129 2025.21106 54.47863 1703.769531 56.05035 7898.025879 57.784069 2224.888184 58.04097 10792.619141 58.066021 4675.216309 59.732491 2112.008301 60.05648 14106.095703 61.454208 2004.670776 64.862053 1710.510498 67.193771 2092.945312 69.006104 1821.893921 70.06575 5767.743164 72.04512 82395.546875 74.060806 16282.12793 76.051239 262935.03125 76.055893 2983.394287 84.070793 3639.134277 84.08139 681953.5625 85.137947 2234.519531 86.096764 5660.129883 88.040337 2516.249023 90.574493 2051.494141 92.549606 7477.986816 92.554932 3207.316895 100.076134 28695.130859 102.05529 72847.0625 102.091637 21043.705078 106.061157 6593.71582 112.076019 6615.086914 113.229218 2165.260742 116.082108 73378.4375 118.050072 751665.9375 130.086304 798534.9375 132.076797 6423.953613 134.301056 2885.34375 142.061859 2900.603516 146.081024 105944.359375 146.092697 3737.774658 148.075821 4469.739746 148.096848 13204.181641 159.124023 29203.6875 160.071548 1923359.375 160.099045 12809.444336 163.107101 7994.112793 164.875687 2175.333008 175.344223 2512.595703 187.118881 32339.865234 188.103302 3922.524414 205.12941 671875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355935 PEPMASS=205.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C7H16N4O3/c1-2-10-7(9)11-14-4-3-5(8)6(12)13/h5H,2-4,8H2,1H3,(H,12,13)(H3,9,10,11)/t5-/m0/s1 INCHIAUX=HTJUQHYDKZIVDZ-YFKPBYRVSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1698 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355935 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355935 SCANS=12908 52.175129 2025.21106 54.47863 1703.769531 56.05035 7898.025879 57.784069 2224.888184 58.04097 10792.619141 58.066021 4675.216309 59.732491 2112.008301 60.05648 14106.095703 61.454208 2004.670776 64.862053 1710.510498 67.193771 2092.945312 69.006104 1821.893921 70.06575 5767.743164 72.04512 82395.546875 74.060806 16282.12793 76.051239 262935.03125 76.055893 2983.394287 84.070793 3639.134277 84.08139 681953.5625 85.137947 2234.519531 86.096764 5660.129883 88.040337 2516.249023 90.574493 2051.494141 92.549606 7477.986816 92.554932 3207.316895 100.076134 28695.130859 102.05529 72847.0625 102.091637 21043.705078 106.061157 6593.71582 112.076019 6615.086914 113.229218 2165.260742 116.082108 73378.4375 118.050072 751665.9375 130.086304 798534.9375 132.076797 6423.953613 134.301056 2885.34375 142.061859 2900.603516 146.081024 105944.359375 146.092697 3737.774658 148.075821 4469.739746 148.096848 13204.181641 159.124023 29203.6875 160.071548 1923359.375 160.099045 12809.444336 163.107101 7994.112793 164.875687 2175.333008 175.344223 2512.595703 187.118881 32339.865234 188.103302 3922.524414 205.12941 671875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355936 PEPMASS=182.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C10H15NO2/c1-2-11-6-5-8-3-4-9(12)10(13)7-8/h3-4,7,11-13H,2,5-6H2,1H3 INCHIAUX=ZRNSCURSJJRPGN-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1283 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355936 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355936 SCANS=12909 58.063648 118314.007812 58.06601 1218821.875 65.039391 237650.4375 67.373192 109999.492188 76.772636 111994.703125 77.906471 102026.0625 91.048973 261908.09375 91.054741 5872264.0 92.351288 125103.40625 92.550339 522417.9375 109.064827 717061.4375 114.531326 133440.96875 119.040703 246822.21875 119.049377 6965329.0 119.05835 136109.9375 125.059998 387693.3125 137.013855 147945.671875 137.018433 156310.515625 137.037735 1045430.375 137.042572 1249939.75 137.059616 183599552.0 137.081848 1318466.375 137.106964 151982.203125 165.080551 290962.3125 182.117462 36069072.0 188.80307 150123.984375 196.551315 140324.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016355937 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCC(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-7-5-3-4-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=FSCWTVQILXCITB-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355937 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355937 SCANS=12910 55.660358 27937.167969 58.06601 55757.722656 58.581108 28136.664062 68.050018 44038.503906 69.034203 851803.1875 71.049797 520587.8125 75.635162 32609.992188 77.217781 36376.605469 81.21711 30615.0 86.0606 2823814.0 86.096909 117118.523438 87.033386 176050.515625 87.036034 118181.820312 87.044594 27490372.0 87.055649 207017.1875 87.065163 53466.136719 92.548843 56760.640625 92.553917 52803.308594 96.081192 467638.03125 96.93927 41163.871094 105.054848 63836.105469 114.091553 16022968.0 114.10804 121963.320312 114.127968 54898.386719 115.054581 60085.121094 117.057442 316777.4375 117.998123 34178.527344 130.065002 69535.882812 132.080963 3332055.0 132.101837 18658314.0 132.122665 116890.828125 132.128998 51612.550781 132.138046 842503.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355938 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCC(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-7-5-3-4-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=FSCWTVQILXCITB-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:754 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355938 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355938 SCANS=12911 58.066078 54720.222656 69.034264 812529.875 71.049858 480244.25 73.593826 36743.039062 75.207077 39911.589844 80.576057 49472.0625 86.055367 115543.265625 86.060623 2619199.75 86.097023 122727.164062 87.044609 26419030.0 87.055397 190527.640625 92.551682 281905.40625 96.081284 481267.78125 105.055092 57307.410156 114.091568 16212251.0 132.080688 320344.0 132.101883 20250614.0 132.122101 114751.765625 132.137756 459543.25 132.39888 40550.402344 134.54921 47669.660156 143.736252 50875.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016355939 PEPMASS=132.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCCC(=O)O INCHI=InChI=1S/C6H13NO2/c1-2-7-5-3-4-6(8)9/h7H,2-5H2,1H3,(H,8,9) INCHIAUX=FSCWTVQILXCITB-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1257 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355939 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355939 SCANS=12912 58.066151 179489.640625 61.644241 46082.15625 62.97327 50092.917969 67.613876 56232.820312 68.050293 249971.40625 69.03421 4213698.0 71.045937 126626.0625 71.049873 2418245.5 72.081497 101382.21875 86.060638 14116016.0 86.097038 311613.09375 86.654137 61607.488281 87.020172 94324.359375 87.024399 100811.710938 87.033348 963987.6875 87.044601 142340608.0 87.053284 732257.875 87.05571 778487.1875 87.065376 120342.71875 87.067772 85109.820312 87.437271 71359.265625 92.549957 298301.21875 96.081223 3010779.25 96.087463 118557.328125 105.055183 105076.492188 114.070213 234067.828125 114.074837 678983.8125 114.0784 346821.59375 114.09156 88839960.0 114.104843 556895.0 114.108109 615957.5625 114.112846 181204.671875 114.11747 116523.804688 114.126213 93804.953125 128.070938 59142.53125 132.064194 94139.859375 132.074982 183657.265625 132.081116 875101.0625 132.085297 545020.3125 132.101883 104273536.0 132.118011 582868.5 132.12265 621813.0625 132.128708 266419.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016355940 PEPMASS=140.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]cn1 INCHI=InChI=1S/C7H13N3/c1-2-8-4-3-7-5-9-6-10-7/h5-6,8H,2-4H2,1H3,(H,9,10) INCHIAUX=OJGUJIJTRGMFGI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:63 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355940 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355940 SCANS=12913 54.120461 1161.302124 58.065979 17372.138672 83.231667 1674.298584 85.433952 1258.249023 92.549377 2323.065674 92.555153 1224.38855 95.06089 7291.15332 99.080681 2170.798828 112.087418 2410.012451 114.196617 1334.960327 116.971832 7070.722168 140.037689 3444.488037 140.069626 2570.318604 140.081604 2983.859619 140.093063 4447.264648 140.107864 2721.425781 140.118027 69572.296875 140.12912 3157.089355 140.141891 3486.927734 END IONS BEGIN IONS TITLE=CCMSLIB00016355941 PEPMASS=140.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]cn1 INCHI=InChI=1S/C7H13N3/c1-2-8-4-3-7-5-9-6-10-7/h5-6,8H,2-4H2,1H3,(H,9,10) INCHIAUX=OJGUJIJTRGMFGI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355941 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355941 SCANS=12914 50.423119 47835.988281 58.062969 89614.609375 58.065971 2424431.5 58.06815 35816.664062 68.050133 89503.710938 68.583519 51408.828125 70.863953 52453.761719 75.209808 61350.058594 81.455521 52642.949219 83.05085 103187.320312 83.060966 18841690.0 90.12558 54910.207031 90.444458 51420.207031 92.553078 302595.15625 95.060822 10735308.0 96.996002 127946.976562 111.103157 64693.597656 122.02742 182516.546875 133.029678 56132.820312 138.102539 318533.46875 140.026123 75543.664062 140.037491 3404966.0 140.048645 119610.953125 140.118073 28592818.0 140.14032 188473.46875 156.556107 64163.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016355942 PEPMASS=140.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]cn1 INCHI=InChI=1S/C7H13N3/c1-2-8-4-3-7-5-9-6-10-7/h5-6,8H,2-4H2,1H3,(H,9,10) INCHIAUX=OJGUJIJTRGMFGI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1557 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355942 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355942 SCANS=12915 58.063 76452.734375 58.065971 2538991.5 63.073761 42983.222656 65.711884 54186.773438 66.943123 44958.351562 68.050217 192751.578125 68.563347 60154.738281 74.816727 53098.265625 79.902031 53331.871094 82.053108 81634.265625 83.050812 137197.921875 83.060966 24546872.0 92.554153 163069.109375 93.79113 53188.527344 95.048248 85596.007812 95.060822 14110777.0 106.823151 52809.136719 138.102493 386197.8125 139.321091 53509.390625 140.069077 76290.546875 140.095474 248436.5625 140.100754 201766.046875 140.118073 38320588.0 140.140778 241645.328125 140.146774 80366.9375 140.464905 57350.824219 151.347626 54210.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016355943 PEPMASS=217.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-12-7(8(14)15)5-3-4-6-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13)/t7-/m0/s1 INCHIAUX=GQDGUDNTOUICGS-ZETCQYMHSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355943 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355943 SCANS=12916 51.05328 7630.318848 54.017109 7320.494141 54.29076 20591.101562 56.05061 9406.625 58.065811 19580.816406 60.056431 103997.320312 67.055183 8452.548828 69.070717 18988.296875 69.092484 7695.406738 70.06572 8084.952637 70.951408 8728.695312 71.982727 107093.109375 72.196167 7021.500488 73.064346 16033.099609 84.081337 825386.8125 84.085136 18076.179688 85.065231 24257.171875 86.015373 144414.34375 86.096977 262095.078125 86.101013 5973.869141 90.97718 36009.417969 92.550041 51320.273438 99.092133 82066.140625 101.095131 24812.763672 102.05574 9558.056641 102.091713 14826.083008 111.091949 111380.09375 112.075981 110336.59375 112.112312 853633.6875 114.12793 1698144.0 124.087372 10129.533203 126.102547 474017.375 127.086578 393962.65625 127.096184 16402.802734 128.11821 595385.6875 129.138397 23288.525391 129.614914 9722.737305 130.086105 36143.179688 130.122513 32542.90625 131.154251 16526.294922 136.086731 31347.667969 136.92482 8721.313477 137.070694 10300.733398 139.122803 67230.046875 139.140198 8590.499023 140.106796 19138.285156 140.299255 8251.31543 142.781082 8458.0625 144.082291 15327.575195 144.113007 4614357.5 144.130936 14667.46875 144.136948 49624.8125 154.097412 207307.625 154.133652 188526.328125 155.117737 16406.306641 156.101608 16418.873047 156.149353 182415.390625 157.133362 548512.8125 157.14653 19045.013672 158.117355 1468658.875 172.107941 214910.3125 172.122681 15510.904297 173.175812 135793.859375 174.091415 62829.800781 175.143967 78900.460938 181.144531 47510.394531 183.112427 11463.794922 188.106537 19751.523438 188.125961 12339.956055 199.154984 94663.15625 200.107605 30044.253906 200.13913 882990.5625 217.10849 24675.458984 217.165634 8652613.0 217.209274 54137.402344 229.454788 9706.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016355944 PEPMASS=239.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-12-7(8(14)15)5-3-4-6-13-9(10)11/h7,12H,2-6H2,1H3,(H,14,15)(H4,10,11,13)/t7-/m0/s1 INCHIAUX=GQDGUDNTOUICGS-ZETCQYMHSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355944 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355944 SCANS=12917 59.78627 12419.427734 63.7439 9759.592773 92.551689 38592.542969 95.319511 11698.667969 106.062813 36473.886719 119.571747 9768.65625 134.093765 27318.160156 149.068527 116117.023438 150.100632 63502.582031 151.120041 29799.583984 152.06749 34922.917969 166.074432 17688.566406 166.094879 1252335.75 170.954468 30131.320312 170.969559 1240240.5 173.723907 10715.371094 176.079193 1675378.125 177.063339 41223.457031 177.099976 38861.480469 179.11525 45471.355469 180.082901 14998.469727 180.099197 580936.8125 182.617554 11699.801758 187.271118 12176.180664 188.979355 17991.455078 193.142273 175580.6875 194.089493 71088.804688 195.158249 32322.125 197.125961 201015.09375 198.110657 13170.454102 203.126877 54316.945312 204.112167 15506.600586 221.136932 420051.75 222.12088 304659.53125 239.097687 42148.71875 239.147446 6416386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355945 PEPMASS=217.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-12-9(11)13-6-4-3-5-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1 INCHIAUX=HIGNBDUZVLUIPS-ZETCQYMHSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1665 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355945 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355945 SCANS=12918 51.05328 7630.318848 54.017109 7320.494141 54.29076 20591.101562 56.05061 9406.625 58.065811 19580.816406 60.056431 103997.320312 67.055183 8452.548828 69.070717 18988.296875 69.092484 7695.406738 70.06572 8084.952637 70.951408 8728.695312 71.982727 107093.109375 72.196167 7021.500488 73.064346 16033.099609 84.081337 825386.8125 84.085136 18076.179688 85.065231 24257.171875 86.015373 144414.34375 86.096977 262095.078125 86.101013 5973.869141 90.97718 36009.417969 92.550041 51320.273438 99.092133 82066.140625 101.095131 24812.763672 102.05574 9558.056641 102.091713 14826.083008 111.091949 111380.09375 112.075981 110336.59375 112.112312 853633.6875 114.12793 1698144.0 124.087372 10129.533203 126.102547 474017.375 127.086578 393962.65625 127.096184 16402.802734 128.11821 595385.6875 129.138397 23288.525391 129.614914 9722.737305 130.086105 36143.179688 130.122513 32542.90625 131.154251 16526.294922 136.086731 31347.667969 136.92482 8721.313477 137.070694 10300.733398 139.122803 67230.046875 139.140198 8590.499023 140.106796 19138.285156 140.299255 8251.31543 142.781082 8458.0625 144.082291 15327.575195 144.113007 4614357.5 144.130936 14667.46875 144.136948 49624.8125 154.097412 207307.625 154.133652 188526.328125 155.117737 16406.306641 156.101608 16418.873047 156.149353 182415.390625 157.133362 548512.8125 157.14653 19045.013672 158.117355 1468658.875 172.107941 214910.3125 172.122681 15510.904297 173.175812 135793.859375 174.091415 62829.800781 175.143967 78900.460938 181.144531 47510.394531 183.112427 11463.794922 188.106537 19751.523438 188.125961 12339.956055 199.154984 94663.15625 200.107605 30044.253906 200.13913 882990.5625 217.10849 24675.458984 217.165634 8652613.0 217.209274 54137.402344 229.454788 9706.279297 END IONS BEGIN IONS TITLE=CCMSLIB00016355946 PEPMASS=239.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C9H20N4O2/c1-2-12-9(11)13-6-4-3-5-7(10)8(14)15/h7H,2-6,10H2,1H3,(H,14,15)(H3,11,12,13)/t7-/m0/s1 INCHIAUX=HIGNBDUZVLUIPS-ZETCQYMHSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1685 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355946 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355946 SCANS=12919 59.78627 12419.427734 63.7439 9759.592773 92.551689 38592.542969 95.319511 11698.667969 106.062813 36473.886719 119.571747 9768.65625 134.093765 27318.160156 149.068527 116117.023438 150.100632 63502.582031 151.120041 29799.583984 152.06749 34922.917969 166.074432 17688.566406 166.094879 1252335.75 170.954468 30131.320312 170.969559 1240240.5 173.723907 10715.371094 176.079193 1675378.125 177.063339 41223.457031 177.099976 38861.480469 179.11525 45471.355469 180.082901 14998.469727 180.099197 580936.8125 182.617554 11699.801758 187.271118 12176.180664 188.979355 17991.455078 193.142273 175580.6875 194.089493 71088.804688 195.158249 32322.125 197.125961 201015.09375 198.110657 13170.454102 203.126877 54316.945312 204.112167 15506.600586 221.136932 420051.75 222.12088 304659.53125 239.097687 42148.71875 239.147446 6416386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355947 PEPMASS=160.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C7H13NO3/c1-2-8-4-5(9)3-6(8)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11) INCHIAUX=CVJUXHLVXPZWPB-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355947 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355947 SCANS=12920 60.152981 42087.679688 61.136681 36115.546875 61.462059 37493.484375 68.050293 157882.46875 70.914429 40526.378906 75.995911 46366.597656 86.061096 88757.140625 92.549103 84643.132812 96.081223 2001197.5 114.055649 87104.46875 114.070053 84844.414062 114.074997 214960.609375 114.078377 188427.03125 114.091591 31984840.0 114.104843 183673.0 114.108147 246380.09375 114.127724 498730.0 115.511703 46449.457031 118.049889 128042.726562 142.086258 795759.25 160.07016 249711.8125 160.074814 435020.84375 160.09668 51281056.0 160.12439 298927.15625 160.132736 284165.4375 160.148361 58561.203125 169.886627 51896.066406 END IONS BEGIN IONS TITLE=CCMSLIB00016355948 PEPMASS=182.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C7H13NO3/c1-2-8-4-5(9)3-6(8)7(10)11/h5-6,9H,2-4H2,1H3,(H,10,11) INCHIAUX=CVJUXHLVXPZWPB-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1515 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355948 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355948 SCANS=12921 50.156879 7380.566406 51.43169 7451.730469 54.401878 8010.398438 58.06596 9891.770508 59.56889 7783.709961 67.245369 6494.129883 67.640244 8030.010742 70.947159 7430.559082 77.997292 7457.221191 84.771294 7858.301758 91.054672 46976.90625 92.548103 13770.120117 92.553398 24236.501953 106.621979 8004.057617 109.026199 10353.419922 118.487823 8968.061523 119.0495 56156.617188 136.073273 42782.359375 137.059586 1693803.5 148.046753 7760.645508 165.081177 11719.245117 182.078598 5068452.0 182.116287 354014.53125 182.130188 7407.057617 182.164856 12755.170898 187.057037 9204.989258 END IONS BEGIN IONS TITLE=CCMSLIB00016355949 PEPMASS=226.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C11H15NO4/c1-2-12-8(11(15)16)5-7-3-4-9(13)10(14)6-7/h3-4,6,8,12-14H,2,5H2,1H3,(H,15,16) INCHIAUX=NKQJVOJUSQJZPX-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355949 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355949 SCANS=12922 52.583889 10288.608398 56.526039 16237.913086 58.065941 15969.299805 65.039452 13728.355469 70.073067 9870.308594 70.115639 13049.883789 71.073471 13972.31543 90.977028 47570.734375 91.054718 33989.773438 92.548393 26744.646484 92.554672 39611.210938 94.865143 11057.070312 102.05526 333291.34375 105.574081 10362.294922 107.049278 89510.640625 111.044144 221563.0625 116.970947 13166.597656 119.049187 49717.292969 123.044678 36831.148438 125.059792 62956.242188 135.043915 1265714.5 137.059494 237056.234375 139.038757 2934004.0 139.061203 17460.960938 151.062485 110572.8125 152.070694 25500.990234 153.053833 20059.318359 162.09108 23458.267578 163.024811 13821.354492 163.038727 730086.3125 163.052841 19834.357422 180.068497 74935.820312 180.075302 43096.238281 180.101608 10144606.0 180.134171 72890.296875 180.143814 23133.404297 181.04921 2240803.75 208.096588 63810.902344 222.106979 14177.361328 226.106934 6142416.0 226.191071 65673.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016355950 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-9-7(8(10)11)5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=OLTRFLJKPXPCCI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:321 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355950 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355950 SCANS=12923 57.668308 217656.765625 58.063511 544715.3125 58.065739 1419899.5 59.554939 209132.28125 60.190849 236307.9375 60.21006 254975.359375 69.402237 247656.546875 71.049873 228390.15625 72.081444 892900.3125 74.097107 32766830.0 74.100243 601766.625 74.101463 595771.125 74.110939 253481.90625 85.101501 262294.625 86.060509 257841.25 86.097107 363877.0625 87.044563 90613832.0 87.055527 565406.5625 90.904869 311397.0 92.54808 466846.5 92.553581 530737.75 114.083237 517449.28125 114.091522 19173538.0 114.127899 32887908.0 116.072029 296599.96875 132.397644 287392.03125 132.408737 268046.15625 142.111115 401005.4375 142.122513 16152956.0 142.134064 376331.1875 160.105225 2370809.0 160.111435 1712682.125 160.13298 375019360.0 160.160599 2557527.25 160.16861 989615.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355951 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-9-7(8(10)11)5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=OLTRFLJKPXPCCI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:580 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355951 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355951 SCANS=12924 52.517429 3978.346924 53.790871 4270.038574 53.81432 3916.074707 58.065842 39222.992188 69.034462 5504.837891 72.081573 26317.179688 73.041878 4684.460449 74.097122 528451.6875 86.060913 4960.959473 86.097343 14424.432617 87.0336 7950.304688 87.044601 1394994.875 87.05555 7383.952148 92.553391 13464.080078 98.336479 4427.515625 100.112534 6172.922852 101.059608 6566.376953 101.115837 13892.204102 105.054764 7221.916992 108.829117 6366.708496 110.397987 4599.45459 110.869637 5246.627441 114.091599 295062.96875 114.099876 9764.410156 114.127953 1462068.875 127.31823 4745.941895 132.363159 5227.761719 142.085861 13955.523438 142.111099 4724.259766 142.122559 247061.78125 142.133987 8956.454102 160.074997 25243.814453 160.105148 41586.902344 160.111588 41840.425781 160.133026 6631429.0 160.160507 39834.941406 160.169083 32512.425781 160.184845 8229.671875 END IONS BEGIN IONS TITLE=CCMSLIB00016355952 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-9-7(8(10)11)5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=OLTRFLJKPXPCCI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1261 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355952 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355952 SCANS=12925 50.524281 9285.005859 56.050411 10560.109375 56.69936 8761.587891 58.065971 153578.5 64.307289 8571.515625 68.619667 10685.845703 72.081459 72465.015625 74.097054 56890.925781 81.658447 12256.69043 87.044563 179153.140625 92.552971 13955.469727 104.381607 10397.082031 105.070091 49184.757812 106.419197 11762.004883 114.092194 29609.021484 114.111198 43409.246094 114.127907 7124395.0 115.054329 210770.125 116.005623 11174.939453 117.057381 113674.179688 117.070107 21926.972656 122.98748 10691.617188 130.065338 25414.767578 130.463013 11389.581055 131.072739 20265.390625 132.070572 20249.939453 132.080704 594323.5625 133.053864 18084.236328 133.064529 103319.5 142.065109 110216.828125 142.122757 45431.375 143.072754 48977.335938 144.080627 395514.40625 144.092041 17335.636719 146.802994 13018.746094 159.067932 57356.546875 160.047852 57006.582031 160.054031 51813.320312 160.07547 10348756.0 160.097092 71086.34375 160.103073 62206.542969 160.132935 2435821.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355953 PEPMASS=160.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C8H17NO2/c1-4-9-7(8(10)11)5-6(2)3/h6-7,9H,4-5H2,1-3H3,(H,10,11) INCHIAUX=OLTRFLJKPXPCCI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:837 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355953 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355953 SCANS=12926 50.11636 381444.8125 53.618778 384029.5625 55.2794 330942.3125 55.95364 337130.34375 57.569939 355685.15625 58.063789 531707.875 58.066368 1535759.125 59.693371 335547.6875 60.171822 351054.625 60.938862 403060.65625 69.034233 515940.9375 71.050003 466088.84375 72.081551 1057448.125 74.09713 46118628.0 77.588074 557146.5625 84.923843 414585.96875 87.033737 671047.0625 87.044601 129140608.0 87.055527 636046.375 92.552338 846507.25 99.282043 406909.6875 114.091591 25260308.0 114.099899 794045.25 114.127953 22251898.0 130.75061 524436.25 142.122574 23308756.0 142.134018 749382.75 146.118118 498257.1875 160.075073 605297.0 160.080841 378827.65625 160.105194 3438299.75 160.111465 2757012.75 160.133041 565674496.0 160.155014 3233912.5 160.160797 3972076.0 160.17569 652750.5625 169.832932 447637.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016355954 PEPMASS=168.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C5H13NO3S/c1-3-6(2)4-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9) INCHIAUX=BBPSIGGPOSNJDX-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1481 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355954 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355954 SCANS=12927 55.713779 322322.5625 58.06596 2351423.0 59.07169 445271.09375 59.07428 1293897.75 59.22686 312955.1875 59.94305 340042.125 63.568359 282552.90625 64.76049 306824.875 69.335564 342565.40625 72.081497 68342064.0 72.986282 344203.40625 86.055168 320079.03125 86.097 25973238.0 88.3004 323210.78125 92.551498 1645680.25 93.968773 295880.96875 95.061028 390463.21875 104.106743 375440.5 104.407654 363140.96875 106.206207 345765.28125 120.035713 313292.875 121.948013 372664.125 140.037598 2845285.5 150.058456 631470.25 168.022018 696408.875 168.030548 1480863.0 168.03894 4406795.5 168.045715 3030964.0 168.068741 598606976.0 168.092499 3369918.0 168.098495 4022305.0 168.107452 1360003.625 168.114761 626505.8125 168.124329 656185.6875 168.149109 7386563.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355955 PEPMASS=190.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C5H13NO3S/c1-3-6(2)4-5-10(7,8)9/h3-5H2,1-2H3,(H,7,8,9) INCHIAUX=BBPSIGGPOSNJDX-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355955 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355955 SCANS=12928 50.189259 199068.96875 52.9599 206191.484375 55.404202 210901.125 55.419819 198361.671875 56.80106 184326.203125 59.17017 208410.71875 62.839279 245578.609375 66.196793 199303.15625 70.402267 227990.703125 86.096977 9265875.0 92.549843 382575.34375 92.554703 260813.1875 103.580399 197052.671875 130.977203 2687055.5 150.904709 253219.3125 179.75209 252090.46875 188.035324 262812.25 190.01474 979825.9375 190.022919 826282.8125 190.050598 168014176.0 190.086548 1225958.875 208.061005 1015796.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355956 PEPMASS=190.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C8H15NO4/c1-4-9-7(8(11)12)5(2)13-6(3)10/h5,7,9H,4H2,1-3H3,(H,11,12)/t5-,7+/m1/s1 INCHIAUX=MBQGWBRQYGBWHV-VDTYLAMSSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1314 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355956 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355956 SCANS=12929 52.634418 8978.834961 52.70475 8888.271484 56.04752 16841.59375 56.05032 558602.625 57.03434 35662.542969 57.070721 27298.28125 58.065929 37133.53125 67.054863 23691.373047 70.06601 19749.146484 73.011436 18340.832031 74.060661 72824.890625 75.02697 50591.078125 84.081337 2540930.75 86.096992 134865.015625 89.042542 49156.585938 92.54924 13667.536133 93.54689 12642.067383 100.076424 12825.34668 102.055283 740368.5625 102.062393 21455.671875 102.086304 14521.780273 102.09166 680594.375 102.098503 26685.857422 103.057892 13805.28125 112.07592 2590428.0 116.070663 13943.077148 118.068581 86661.359375 128.070312 84602.671875 129.238937 10566.487305 130.048569 17529.576172 130.065735 97342.875 130.086227 16198025.0 130.102066 75466.5625 130.106628 105288.40625 130.112488 45653.199219 130.129456 25842.306641 134.026703 49815.957031 144.084366 198472.734375 144.101685 633509.125 144.113327 20487.462891 145.049469 228496.390625 145.083755 47918.609375 147.047211 297866.34375 148.096619 1877969.25 172.096634 181667.765625 173.07663 66724.335938 173.099899 34781.539062 190.089279 596770.875 190.107071 1712711.375 190.128922 36898.542969 190.131744 35466.917969 190.144302 29109.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016355957 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-2-11-7(10(15)16)5-6-17-9(14)4-3-8(12)13/h7,11H,2-6H2,1H3,(H,12,13)(H,15,16)/t7-/m0/s1 INCHIAUX=YYWUAHNOPLDATJ-ZETCQYMHSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355957 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355957 SCANS=12930 55.01881 3059.543701 55.990921 2029.632324 56.05014 11702.943359 56.45882 2364.923828 58.066002 12641.857422 59.771679 2073.133301 62.027229 5219.819336 62.982559 15741.648438 72.081329 2825.873535 73.029083 10795.422852 79.049393 2580.372803 84.045067 6042.998535 84.070877 3447.131592 84.081383 624659.1875 85.029114 2571.343994 91.574471 2746.123779 92.550697 14455.402344 101.016869 2859.95874 101.023743 116570.828125 101.030724 3149.999756 102.055351 210813.8125 102.091713 329974.96875 103.039383 4795.172852 112.075996 43939.066406 119.033813 5559.592773 124.087067 6820.278809 125.090363 7488.032715 130.065903 14283.12207 130.086304 2224662.75 130.106598 12357.749023 148.096695 638936.75 202.107391 26966.373047 203.05513 17089.912109 206.021698 15197.832031 207.025131 41194.089844 212.091003 3792.388672 230.102005 11734.00293 248.058929 12212.791016 248.112595 1683627.75 248.155228 10282.352539 248.167191 18365.482422 END IONS BEGIN IONS TITLE=CCMSLIB00016355958 PEPMASS=270.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-2-11-7(10(15)16)5-6-17-9(14)4-3-8(12)13/h7,11H,2-6H2,1H3,(H,12,13)(H,15,16)/t7-/m0/s1 INCHIAUX=YYWUAHNOPLDATJ-ZETCQYMHSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355958 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355958 SCANS=12931 54.995628 1673.243286 57.76062 1627.195557 62.98241 4876.159668 64.853493 2205.161133 65.263603 2062.078857 67.522827 2252.375 71.98278 2569.116455 82.807869 2060.781738 86.096817 1882.918091 90.977028 3371.456299 92.548187 3837.061279 92.554443 7324.460449 95.01123 2216.894775 123.255836 2055.207031 124.073174 8077.565918 130.086243 20905.455078 141.015701 55804.453125 152.068054 226105.1875 154.582062 2092.013916 170.078629 57143.039062 190.131363 2853.42041 197.041962 155512.59375 202.148407 6689.666016 206.021683 5764.487305 207.024872 18306.126953 208.017776 4546.991699 208.095627 3469.243652 208.133224 10977.176758 225.03653 10137.334961 229.159515 12363.426758 252.083725 24752.628906 270.094482 806802.9375 270.176392 3272.625977 270.184265 3280.62915 270.241547 3755.364014 270.314331 13775.685547 END IONS BEGIN IONS TITLE=CCMSLIB00016355959 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1ccccc1 INCHI=InChI=1S/C10H15N/c1-2-11-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3 INCHIAUX=WOHOHPONCSKXSQ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355959 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355959 SCANS=12932 51.023891 457569.65625 58.06601 1823403.875 63.162319 163102.359375 65.405502 161925.609375 68.829826 176049.125 71.129593 178634.484375 77.039413 666510.5625 79.054878 929174.8125 83.923759 234762.359375 85.35289 202718.15625 95.049583 395781.0625 103.054573 1244241.75 105.038818 327514.0 105.05101 674218.9375 105.055634 1662011.0 105.058434 1265382.75 105.070213 222598688.0 105.081543 1056581.0 105.085007 1593535.25 124.873337 222274.625 150.102737 650614.25 150.127609 93536856.0 150.146851 496992.0 150.153 680227.6875 169.648529 217728.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016355960 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1ccccc1 INCHI=InChI=1S/C10H15N/c1-2-11-9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3 INCHIAUX=WOHOHPONCSKXSQ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:633 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355960 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355960 SCANS=12933 51.406239 478514.40625 57.218788 534758.3125 58.065941 3819333.0 60.133942 559629.5 63.02478 541103.625 77.039253 1198738.25 79.054932 3074259.75 92.551743 2031648.625 103.054626 2391817.5 105.055679 3026501.75 105.070221 508476928.0 105.081497 3065023.25 105.084908 4004374.0 105.093208 861296.4375 119.863792 595788.75 146.096802 693620.1875 150.12764 206510256.0 168.15741 728282.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355961 PEPMASS=205.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C12H16N2O/c1-2-13-6-5-9-8-14-12-4-3-10(15)7-11(9)12/h3-4,7-8,13-15H,2,5-6H2,1H3 INCHIAUX=PVFABNCZFTZPHF-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355961 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355961 SCANS=12934 58.06596 3004814.25 62.68829 98801.054688 92.547569 218564.390625 92.553917 427928.9375 94.537308 111414.070312 115.054497 291307.40625 117.057678 151754.34375 132.080643 1030391.9375 134.059998 871447.8125 142.064819 194624.890625 145.820877 104413.617188 148.075516 14812043.0 159.067535 210978.125 160.047699 660555.1875 160.054123 582929.5625 160.075485 108087352.0 160.103333 746241.125 168.674881 107722.007812 205.133301 4410878.5 216.871292 127340.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016355962 PEPMASS=154.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCS(=O)(=O)O INCHI=InChI=1S/C4H11NO3S/c1-2-5-3-4-9(6,7)8/h5H,2-4H2,1H3,(H,6,7,8) INCHIAUX=SGSMPWTZYGTIEA-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:1560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355962 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355962 SCANS=12935 58.062988 25112.521484 58.065971 1379230.25 58.068989 27654.558594 72.081467 1587451.0 72.085098 21068.394531 92.552277 45102.761719 95.0606 42768.128906 96.99585 140260.828125 108.01152 78208.335938 108.995781 21629.576172 115.006462 23317.628906 119.049431 31569.210938 126.021919 190258.828125 136.042465 171163.546875 137.059509 302183.46875 141.843567 19074.419922 147.937439 19194.058594 154.026978 114833.351562 154.05307 19201048.0 154.073288 74187.929688 154.079346 132856.09375 154.133301 225143.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355963 PEPMASS=189.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2/c1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,13-14H,2,7-8H2,1H3 INCHIAUX=TZWUSTVNAVKAPA-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:322 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355963 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355963 SCANS=12936 56.07642 101151.625 58.065979 19716926.0 66.126312 112690.242188 72.754311 120110.765625 89.039513 149910.8125 91.054901 206072.21875 92.552032 279548.90625 99.329773 140544.109375 102.206467 124611.554688 115.053833 348802.90625 117.057404 151409.171875 117.07003 763005.0625 118.065376 1811048.75 132.080734 35141024.0 140.721527 144045.109375 142.158569 185469.640625 143.073013 840041.875 143.162476 1094918.625 144.050278 743342.75 144.056778 1990700.125 144.061691 952388.0 144.080658 292872416.0 144.099304 2280477.0 144.103989 2276221.5 144.111145 708512.625 144.118088 495484.03125 144.124313 442669.09375 144.136871 223603.390625 145.06424 229192.4375 174.087509 212511.96875 189.111526 3413697.0 189.138336 11090367.0 189.165222 1707270.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355964 PEPMASS=189.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C12H16N2/c1-2-13-8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,13-14H,2,7-8H2,1H3 INCHIAUX=TZWUSTVNAVKAPA-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355964 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355964 SCANS=12937 51.564789 502440.75 56.932468 494693.28125 58.06599 64488504.0 58.068298 1342323.875 67.51799 506264.8125 91.054817 794326.25 92.550797 1495254.625 115.054413 1809258.125 117.057297 1394772.875 117.069931 3513923.5 118.0653 7223768.0 122.478371 583928.1875 129.938614 582598.0 132.080765 127177592.0 132.10144 958606.625 143.072968 3993789.5 143.252151 1117491.5 144.031143 742636.125 144.036392 764150.0 144.050308 2836057.0 144.057022 7404627.0 144.061981 5007202.5 144.080688 1065320320.0 144.099518 6405483.5 144.104324 7900520.5 144.110825 2028018.75 144.317719 692826.875 144.91655 920585.125 145.064545 1226225.375 155.05954 647072.6875 189.138443 40887328.0 193.79657 709483.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355965 PEPMASS=166.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNCCc1ccc(O)cc1 INCHI=InChI=1S/C10H15NO/c1-2-11-8-7-9-3-5-10(12)6-4-9/h3-6,11-12H,2,7-8H2,1H3 INCHIAUX=SMNSSJNMMGICIY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch2_P2_D3.mzML:scan:891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355965 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355965 SCANS=12938 50.73325 388621.25 54.031631 370126.875 58.065941 423309.0625 65.039284 448071.5 70.410912 431949.65625 72.095627 364493.65625 77.039436 1233744.75 91.05468 4870568.0 92.548393 440802.96875 92.553391 1001174.875 93.070389 11198858.0 95.049393 2104462.5 103.054497 6434180.0 109.07634 905323.375 121.031242 892502.75 121.046547 4612564.5 121.050728 2768256.25 121.064934 716515968.0 121.083191 4429642.5 121.088409 2256028.25 121.103432 658643.5 166.122467 85161152.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355966 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-11(2,10(13)14)12-8-9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,13,14) INCHIAUX=TVVSIEVKKASWII-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355966 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355966 SCANS=12939 54.73708 62834.273438 56.700649 51743.679688 57.29974 59179.320312 58.065941 79731.6875 64.816612 60439.511719 68.628883 60663.363281 75.106102 70026.179688 78.745743 56112.816406 86.097092 135818.953125 86.188072 80732.40625 91.054718 27778744.0 92.552238 85650.210938 100.729301 72344.273438 107.255989 65990.820312 114.19751 66844.6875 135.225281 63142.304688 148.111679 657788.4375 169.206192 61122.128906 194.117371 5694174.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355967 PEPMASS=194.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-11(2,10(13)14)12-8-9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,13,14) INCHIAUX=TVVSIEVKKASWII-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:913 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355967 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355967 SCANS=12940 63.753361 2778.798584 69.930527 2766.500244 84.045029 11165.083008 86.060493 6618.596191 87.044533 34276.835938 89.042458 3500.851807 91.043167 7534.777832 91.054733 1266634.625 92.55188 11608.731445 98.963768 3129.538574 102.055229 11345.047852 108.081078 21887.501953 124.143333 3449.329346 134.095596 4037.903564 142.339127 3185.672119 144.068222 4209.014648 148.11171 4024.096191 151.057358 7052.062988 155.137436 4325.506836 155.859146 3376.233887 194.082672 3937.511719 194.101608 27244.169922 194.11734 654313.875 194.15416 4334.594727 END IONS BEGIN IONS TITLE=CCMSLIB00016355968 PEPMASS=194.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C11H15NO2/c1-11(2,10(13)14)12-8-9-6-4-3-5-7-9/h3-7,12H,8H2,1-2H3,(H,13,14) INCHIAUX=TVVSIEVKKASWII-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:592 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355968 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355968 SCANS=12941 76.049553 7769.84668 84.044769 20774.214844 86.060539 36828.167969 87.044701 88532.015625 89.584488 7197.367188 91.043129 19362.509766 91.04554 21338.433594 91.05471 3333170.5 92.550346 29148.492188 92.555443 8443.858398 95.078079 8242.983398 95.769547 8137.476074 102.055252 46577.710938 108.080963 55315.09375 114.681648 7755.322266 123.466942 8053.975098 135.091522 10172.994141 140.134811 10725.737305 143.628189 7312.841309 147.507278 7705.077148 194.117264 1699611.75 194.165192 12977.772461 END IONS BEGIN IONS TITLE=CCMSLIB00016355969 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccccc2)CCCC1 INCHI=InChI=1S/C13H17NO2/c15-12(16)13(8-4-5-9-13)14-10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,15,16) INCHIAUX=GOPNIKDTXWSSMH-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1219 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355969 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355969 SCANS=12942 51.023899 32635.830078 55.032501 31061.765625 63.02367 31361.507812 63.06712 23079.587891 65.039101 51822.621094 84.08139 903083.75 84.086349 58422.167969 91.054741 28391384.0 91.066544 190946.328125 91.06971 68542.195312 91.079758 37665.046875 92.550171 173667.015625 109.376869 25927.771484 112.168083 27871.074219 144.309723 26470.419922 174.127563 3440650.25 199.838196 28274.822266 220.088181 86086.320312 220.132935 12813582.0 220.177139 102888.539062 232.815033 26132.419922 END IONS BEGIN IONS TITLE=CCMSLIB00016355970 PEPMASS=220.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1(NCc2ccccc2)CCCC1 INCHI=InChI=1S/C13H17NO2/c15-12(16)13(8-4-5-9-13)14-10-11-6-2-1-3-7-11/h1-3,6-7,14H,4-5,8-10H2,(H,15,16) INCHIAUX=GOPNIKDTXWSSMH-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355970 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355970 SCANS=12943 52.694012 256328.4375 53.41925 327863.25 55.831699 240380.203125 63.229691 228259.296875 64.393623 267855.4375 65.039383 405385.0625 84.081306 4654712.5 85.049767 334215.96875 86.785103 306485.5 91.054688 126505560.0 91.066399 808541.25 92.553467 1074218.25 96.204269 275953.96875 120.993736 306232.84375 135.47966 369061.53125 174.112244 327561.75 174.127533 14375412.0 209.284531 367999.59375 220.132812 49473208.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355971 PEPMASS=168.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCc1ccccc1 INCHI=InChI=1S/C9H13NS/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 INCHIAUX=LDJADHZNGVTQJD-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355971 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355971 SCANS=12944 52.395409 494225.90625 59.443401 564529.8125 61.011349 2815692.0 62.11348 542546.125 65.039307 1036829.5625 67.911743 596914.8125 85.846313 637064.1875 91.05471 317253568.0 91.066383 2235951.0 92.55278 938178.125 99.138924 603110.4375 108.0811 7731712.0 151.057449 14204866.0 168.083984 32030632.0 168.098434 1337993.375 177.334015 611846.25 END IONS BEGIN IONS TITLE=CCMSLIB00016355972 PEPMASS=168.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=SCCNCc1ccccc1 INCHI=InChI=1S/C9H13NS/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 INCHIAUX=LDJADHZNGVTQJD-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:381 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355972 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355972 SCANS=12945 51.023911 1206246.5 52.984489 527306.125 53.35265 651589.4375 53.355049 635220.125 53.587929 509324.15625 55.52594 494085.0 56.388649 575624.4375 61.011452 5103597.5 65.039299 1696222.375 69.986504 565163.625 84.076637 716860.8125 89.038918 899281.125 91.05471 480571776.0 91.066544 3133746.5 91.069763 1124210.75 92.550262 968942.8125 95.081833 691992.125 108.081078 12049477.0 135.035751 651027.3125 151.057434 21010588.0 168.083878 43374128.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355973 PEPMASS=212.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccccc1 INCHI=InChI=1S/C10H13NO2S/c12-10(13)9(7-14)11-6-8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,12,13) INCHIAUX=UAYNVVPNQUUEEZ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355973 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355973 SCANS=12946 58.06588 1916.452271 62.10342 1767.373169 63.22665 1809.319336 67.014458 1479.723755 67.184441 1495.751953 77.600517 1629.103027 79.766853 1881.921143 80.198219 1708.950928 82.599503 1747.796753 86.592323 1568.449341 91.05471 478830.15625 92.057907 7023.577148 92.549156 2863.951172 92.554604 3635.446289 96.056847 1859.870483 109.076202 2027.366089 114.127823 2630.082275 115.13176 3273.93042 117.070236 5768.128906 120.080948 8092.779785 121.076332 6388.424805 121.089211 5580.766602 134.096329 178498.0 136.362228 1950.306396 148.099335 2087.230713 148.101624 1499.503906 148.111862 124376.875 150.092209 2173.158691 151.057755 4134.673828 166.06839 3767.331055 170.080139 2112.082764 171.08342 6201.038574 171.186783 2084.791748 173.202026 2714.117188 181.101791 4639.542969 195.047684 12924.249023 212.074661 19008.394531 212.109924 44126.445312 212.142136 17968.644531 212.177139 4624.080078 212.201752 3959.345215 212.236938 2837.082031 END IONS BEGIN IONS TITLE=CCMSLIB00016355974 PEPMASS=212.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(CS)NCc1ccccc1 INCHI=InChI=1S/C10H13NO2S/c12-10(13)9(7-14)11-6-8-4-2-1-3-5-8/h1-5,9,11,14H,6-7H2,(H,12,13) INCHIAUX=UAYNVVPNQUUEEZ-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355974 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355974 SCANS=12947 55.455761 557996.5 62.96487 590299.25 65.039421 2052508.75 80.337372 654966.8125 91.05471 416805312.0 91.066406 2340551.5 92.548767 1988067.25 92.555031 2574168.5 95.280907 859390.875 166.068085 2687280.25 179.520447 816083.125 195.04744 12415650.0 212.073486 17582374.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355975 PEPMASS=165.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccccc1 INCHI=InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2 INCHIAUX=RFLHDXQRFPJPRR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1603 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355975 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355975 SCANS=12948 56.05032 108103.625 58.065979 1629887.75 65.039383 89176.09375 75.634727 64208.949219 81.932968 73003.703125 91.054703 14017490.0 92.550034 212172.234375 92.55529 90625.484375 92.888268 68920.953125 120.080994 516978.59375 133.564621 75297.15625 148.111847 24359572.0 148.135681 151236.03125 153.846527 72540.40625 165.138412 13328509.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355976 PEPMASS=165.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccccc1 INCHI=InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2 INCHIAUX=RFLHDXQRFPJPRR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1687 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355976 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355976 SCANS=12949 56.050171 77848.148438 58.065971 1281501.625 69.052849 63216.53125 91.054703 11796823.0 92.550613 144483.796875 120.08091 438459.9375 142.104568 63827.03125 148.111847 20263774.0 148.136292 132822.1875 165.138428 11524706.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355977 PEPMASS=165.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNCc1ccccc1 INCHI=InChI=1S/C10H16N2/c11-7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9,11H2 INCHIAUX=RFLHDXQRFPJPRR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355977 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355977 SCANS=12950 54.06023 24458.228516 56.050228 44848.257812 58.06596 704299.4375 62.76075 25602.558594 68.420776 26895.595703 90.243828 27373.140625 91.054703 6034494.0 92.552361 262718.125 116.649071 31500.121094 120.08078 197191.734375 128.304596 28191.917969 148.111847 9957438.0 148.1362 42285.71875 165.138428 5669843.0 175.57486 33454.957031 179.910431 29912.083984 END IONS BEGIN IONS TITLE=CCMSLIB00016355978 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccccc1 INCHI=InChI=1S/C15H24N4O2/c1-17-15(18-10-6-9-13(16)14(20)21)19(2)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11,16H2,1-2H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=YWCUQBDUUBLNAK-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355978 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355978 SCANS=12951 59.551239 518191.78125 70.065849 12625965.0 71.060951 2340003.0 72.045227 778288.5625 72.081398 1620024.25 87.079552 1060430.75 88.087471 47143156.0 88.091919 679165.0 88.093102 1196512.5 91.054703 60834052.0 91.063004 973485.375 92.552101 1821037.125 97.076408 1672692.875 98.060432 1242382.125 108.080833 759406.0625 110.314682 573066.875 113.071114 5753735.0 114.055191 6763558.0 114.102829 1659891.625 115.086937 1060142.75 115.110588 7100017.0 116.070633 6555801.5 140.107925 646604.3125 141.102051 2624962.0 142.133591 5038087.5 158.128586 53935316.0 160.112 13691018.0 162.127472 33600432.0 186.123535 2400764.75 187.122833 1843399.125 202.142487 10463690.0 203.118179 1536516.875 204.149612 10352513.0 205.133133 8520014.0 206.117355 78219696.0 231.112198 1467929.5 248.138931 27662198.0 249.205887 3149666.5 264.341064 701448.125 275.185181 1124323.25 293.196655 210494848.0 296.407684 667812.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355979 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccccc1 INCHI=InChI=1S/C15H24N4O2/c1-17-15(18-10-6-9-13(16)14(20)21)19(2)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11,16H2,1-2H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=YWCUQBDUUBLNAK-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:4869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355979 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355979 SCANS=12952 70.065903 1751.522827 84.767708 1891.424194 88.087517 20699.601562 88.092644 3427.256592 91.054657 18303.859375 92.550781 3394.050293 108.0373 2117.010742 113.070641 2123.134277 142.635544 2250.078369 156.948135 2325.617188 158.128876 14207.75293 160.11171 5216.453125 162.127319 10199.454102 169.81752 2087.124756 174.997452 11516.318359 202.142517 3421.769043 204.148895 5202.51709 205.132751 4575.195312 206.117355 30992.013672 248.139114 12662.426758 249.206116 2935.593018 251.993637 2649.193359 293.196594 167414.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355980 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccccc1 INCHI=InChI=1S/C15H24N4O2/c1-17-15(18-10-6-9-13(16)14(20)21)19(2)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11,16H2,1-2H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=YWCUQBDUUBLNAK-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355980 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355980 SCANS=12953 65.089798 1776.472412 65.665733 1770.727051 70.065681 4983.477539 73.011223 7123.487305 84.497543 1718.273438 84.556847 2227.449463 88.087517 22131.310547 91.049187 4208.714355 91.05468 58076.097656 92.550743 7962.568848 94.307861 1866.187866 114.055229 3646.897705 114.091522 8235.595703 115.111214 2492.478516 116.070557 3360.957275 131.049088 39328.046875 131.117828 29024.058594 142.133026 2486.032959 145.031708 30113.705078 158.128418 27401.876953 160.11174 6610.413574 162.127304 15812.768555 163.074844 21306.876953 202.141891 5796.762207 204.14946 6144.367188 205.133606 5653.098633 206.117355 39391.789062 206.136917 2343.408203 244.786377 2199.235352 248.138168 12437.587891 249.207092 2224.063721 252.10524 18174.576172 293.196594 117351.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016355981 PEPMASS=315.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)Cc1ccccc1 INCHI=InChI=1S/C15H24N4O2/c1-17-15(18-10-6-9-13(16)14(20)21)19(2)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11,16H2,1-2H3,(H,17,18)(H,20,21)/t13-/m0/s1 INCHIAUX=YWCUQBDUUBLNAK-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355981 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355981 SCANS=12954 52.23447 2071.072021 53.566662 1826.437866 58.191479 1929.451782 58.581631 1831.40332 59.102661 1695.432373 63.01992 1759.650024 70.195137 1989.154175 87.291267 1855.4375 91.054718 29065.677734 92.057991 17574.326172 92.551483 17022.810547 97.076477 6038.944824 142.671555 1983.401123 148.041718 2625.448975 148.894775 2327.79248 159.314651 2184.452881 166.06813 4170.998535 190.093552 2623.474365 210.057816 2394.466553 216.148819 26292.193359 217.151749 2613.899902 218.155258 4020.000732 223.198685 2187.244141 227.115112 15070.423828 228.099228 37185.261719 270.119873 12897.967773 279.122681 9021.121094 297.133026 33367.675781 297.168243 16007.049805 315.177979 20261.611328 315.208344 3117.291016 END IONS BEGIN IONS TITLE=CCMSLIB00016355982 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccccc1)C(=O)O)NC INCHI=InChI=1S/C15H24N4O2/c1-16-15(17-2)18-10-6-9-13(14(20)21)19-11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,6,9-11H2,1-2H3,(H,20,21)(H2,16,17,18)/t13-/m0/s1 INCHIAUX=PFOGPQIMKFFARD-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355982 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355982 SCANS=12955 59.551239 518191.78125 70.065849 12625965.0 71.060951 2340003.0 72.045227 778288.5625 72.081398 1620024.25 87.079552 1060430.75 88.087471 47143156.0 88.091919 679165.0 88.093102 1196512.5 91.054703 60834052.0 91.063004 973485.375 92.552101 1821037.125 97.076408 1672692.875 98.060432 1242382.125 108.080833 759406.0625 110.314682 573066.875 113.071114 5753735.0 114.055191 6763558.0 114.102829 1659891.625 115.086937 1060142.75 115.110588 7100017.0 116.070633 6555801.5 140.107925 646604.3125 141.102051 2624962.0 142.133591 5038087.5 158.128586 53935316.0 160.112 13691018.0 162.127472 33600432.0 186.123535 2400764.75 187.122833 1843399.125 202.142487 10463690.0 203.118179 1536516.875 204.149612 10352513.0 205.133133 8520014.0 206.117355 78219696.0 231.112198 1467929.5 248.138931 27662198.0 249.205887 3149666.5 264.341064 701448.125 275.185181 1124323.25 293.196655 210494848.0 296.407684 667812.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016355983 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccccc1)C(=O)O)NC INCHI=InChI=1S/C15H24N4O2/c1-16-15(17-2)18-10-6-9-13(14(20)21)19-11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,6,9-11H2,1-2H3,(H,20,21)(H2,16,17,18)/t13-/m0/s1 INCHIAUX=PFOGPQIMKFFARD-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:4869 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355983 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355983 SCANS=12956 70.065903 1751.522827 84.767708 1891.424194 88.087517 20699.601562 88.092644 3427.256592 91.054657 18303.859375 92.550781 3394.050293 108.0373 2117.010742 113.070641 2123.134277 142.635544 2250.078369 156.948135 2325.617188 158.128876 14207.75293 160.11171 5216.453125 162.127319 10199.454102 169.81752 2087.124756 174.997452 11516.318359 202.142517 3421.769043 204.148895 5202.51709 205.132751 4575.195312 206.117355 30992.013672 248.139114 12662.426758 249.206116 2935.593018 251.993637 2649.193359 293.196594 167414.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016355984 PEPMASS=293.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccccc1)C(=O)O)NC INCHI=InChI=1S/C15H24N4O2/c1-16-15(17-2)18-10-6-9-13(14(20)21)19-11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,6,9-11H2,1-2H3,(H,20,21)(H2,16,17,18)/t13-/m0/s1 INCHIAUX=PFOGPQIMKFFARD-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:766 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355984 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355984 SCANS=12957 65.089798 1776.472412 65.665733 1770.727051 70.065681 4983.477539 73.011223 7123.487305 84.497543 1718.273438 84.556847 2227.449463 88.087517 22131.310547 91.049187 4208.714355 91.05468 58076.097656 92.550743 7962.568848 94.307861 1866.187866 114.055229 3646.897705 114.091522 8235.595703 115.111214 2492.478516 116.070557 3360.957275 131.049088 39328.046875 131.117828 29024.058594 142.133026 2486.032959 145.031708 30113.705078 158.128418 27401.876953 160.11174 6610.413574 162.127304 15812.768555 163.074844 21306.876953 202.141891 5796.762207 204.14946 6144.367188 205.133606 5653.098633 206.117355 39391.789062 206.136917 2343.408203 244.786377 2199.235352 248.138168 12437.587891 249.207092 2224.063721 252.10524 18174.576172 293.196594 117351.773438 END IONS BEGIN IONS TITLE=CCMSLIB00016355985 PEPMASS=315.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Benzaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NCc1ccccc1)C(=O)O)NC INCHI=InChI=1S/C15H24N4O2/c1-16-15(17-2)18-10-6-9-13(14(20)21)19-11-12-7-4-3-5-8-12/h3-5,7-8,13,19H,6,9-11H2,1-2H3,(H,20,21)(H2,16,17,18)/t13-/m0/s1 INCHIAUX=PFOGPQIMKFFARD-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355985 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355985 SCANS=12958 52.23447 2071.072021 53.566662 1826.437866 58.191479 1929.451782 58.581631 1831.40332 59.102661 1695.432373 63.01992 1759.650024 70.195137 1989.154175 87.291267 1855.4375 91.054718 29065.677734 92.057991 17574.326172 92.551483 17022.810547 97.076477 6038.944824 142.671555 1983.401123 148.041718 2625.448975 148.894775 2327.79248 159.314651 2184.452881 166.06813 4170.998535 190.093552 2623.474365 210.057816 2394.466553 216.148819 26292.193359 217.151749 2613.899902 218.155258 4020.000732 223.198685 2187.244141 227.115112 15070.423828 228.099228 37185.261719 270.119873 12897.967773 279.122681 9021.121094 297.133026 33367.675781 297.168243 16007.049805 315.177979 20261.611328 315.208344 3117.291016 END IONS BEGIN IONS TITLE=CCMSLIB00016355986 PEPMASS=341.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O5S/c18-13(17-12(9-23)15(21)22)7-6-11(14(19)20)16-8-10-4-2-1-3-5-10/h1-5,11-12,16,23H,6-9H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=RAPIQMCFLAWAOO-RYUDHWBXSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355986 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355986 SCANS=12959 58.639309 1876.785889 60.410679 1965.077637 62.8722 2669.566406 65.039513 2108.116699 66.237221 1914.363525 74.988373 2187.616455 76.022133 3141.08252 76.206779 2311.577393 84.045059 11784.098633 86.072098 3627.517334 91.054733 813976.75 91.066406 5755.852539 92.551117 8711.621094 102.055153 2558.577637 105.000977 4471.691895 106.221428 2153.598145 114.055634 3382.815186 120.08065 3143.815674 122.027138 25325.712891 130.049911 52187.699219 130.064957 24051.521484 142.032272 30965.361328 142.049332 14243.114258 152.932953 2498.300293 166.06868 6447.487305 174.056183 3808.197754 174.091202 89700.851562 188.037445 91420.109375 192.101761 6685.875977 195.04744 45745.492188 212.073547 19841.492188 216.032135 7240.444336 217.020309 2873.620117 220.096512 286447.3125 220.140991 2941.007568 225.076477 7185.190918 234.042725 145763.484375 238.10701 6905.311523 256.1138 2986.642334 291.904785 2542.366455 295.110901 37200.109375 323.105286 4601.901367 324.090332 5082.46582 341.116028 264780.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016355987 PEPMASS=341.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O5S/c18-13(17-12(9-23)15(21)22)7-6-11(14(19)20)16-8-10-4-2-1-3-5-10/h1-5,11-12,16,23H,6-9H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=RAPIQMCFLAWAOO-RYUDHWBXSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1425 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355987 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355987 SCANS=12960 60.368851 5520.087402 63.133381 6038.525391 67.111816 5986.876953 71.982826 37421.40625 76.022247 9645.969727 84.04496 26151.548828 85.018997 67548.117188 85.029678 7315.081543 86.015373 52662.40625 86.990303 10630.694336 90.977013 14678.040039 91.05471 1904917.0 92.550362 36666.261719 102.055443 8391.956055 105.000542 15139.710938 108.08094 15903.290039 114.05555 7301.504395 118.825493 6859.932617 122.027206 75937.382812 125.756859 6071.269531 130.049728 118567.054688 142.03212 77078.023438 142.04924 40458.703125 166.068375 21509.658203 174.09108 229489.921875 188.037415 206921.03125 192.101547 9284.256836 195.047287 140777.71875 212.073929 27605.630859 215.473969 8231.822266 216.032639 18192.019531 220.073975 8649.30957 220.096466 748444.875 234.042694 393524.40625 238.105728 7541.000488 295.110565 110084.664062 320.867035 7026.953125 324.090057 14330.305664 336.49881 6696.916504 341.115997 700929.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016355988 PEPMASS=341.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O5S/c18-13(17-12(9-23)15(21)22)7-6-11(14(19)20)16-8-10-4-2-1-3-5-10/h1-5,11-12,16,23H,6-9H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=RAPIQMCFLAWAOO-RYUDHWBXSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355988 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355988 SCANS=12961 57.689129 2388.839111 61.15099 2156.528809 81.142281 2050.457764 82.95063 2051.305664 89.900558 2070.347656 91.054703 107490.601562 92.549438 9007.87207 92.555656 5192.131836 92.928192 1906.574707 122.026939 3379.236328 130.049667 6649.964844 131.214233 2214.369873 142.032104 4342.650391 174.091141 11028.470703 188.03775 9215.742188 195.047852 5197.290527 200.771286 2160.457031 207.246307 2223.512695 217.946106 2336.218262 218.956039 2489.43042 220.096222 26996.539062 234.043091 11534.445312 295.109589 6193.788086 320.50238 2095.578125 341.115631 27906.998047 341.153534 4531.421387 357.316437 2246.70752 END IONS BEGIN IONS TITLE=CCMSLIB00016355989 PEPMASS=341.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Benzaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O5S/c18-13(17-12(9-23)15(21)22)7-6-11(14(19)20)16-8-10-4-2-1-3-5-10/h1-5,11-12,16,23H,6-9H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=RAPIQMCFLAWAOO-RYUDHWBXSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355989 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355989 SCANS=12962 72.051102 1978.182861 82.48925 1865.753052 84.044937 2621.696533 91.049179 4863.695312 91.054718 85930.085938 91.060387 4807.86084 94.084221 1949.711914 96.275177 2065.934814 100.383186 2132.889404 122.026512 2727.340576 130.049728 2951.399414 147.242813 2212.988037 152.840057 2141.177734 174.091141 12560.091797 188.037277 7652.862305 195.047211 7178.856934 219.158295 2269.963623 220.096069 38115.390625 234.04245 18653.724609 295.110077 5159.958496 332.587921 2269.83252 341.116119 28903.066406 341.153229 3637.878906 353.992828 2276.265137 END IONS BEGIN IONS TITLE=CCMSLIB00016355990 PEPMASS=363.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(CC[C@H](NCc1ccccc1)C(=O)O)N[C@@H](CS)C(=O)O INCHI=InChI=1S/C15H20N2O5S/c18-13(17-12(9-23)15(21)22)7-6-11(14(19)20)16-8-10-4-2-1-3-5-10/h1-5,11-12,16,23H,6-9H2,(H,17,18)(H,19,20)(H,21,22)/t11-,12-/m0/s1 INCHIAUX=RAPIQMCFLAWAOO-RYUDHWBXSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355990 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355990 SCANS=12963 55.76292 2902.04541 57.19582 3636.815674 58.003941 3071.268555 75.171577 3238.486328 86.636581 3715.929932 87.413483 3253.797119 90.977127 19997.931641 91.054573 8384.533203 92.552582 15306.100586 100.236977 4261.909668 108.04203 7675.082031 144.008987 43944.660156 152.03157 4583.807617 158.144348 5078.439453 158.963715 27058.742188 174.049957 809237.8125 175.053406 42867.511719 185.01268 4626.185547 189.964279 4200.708984 198.088654 7461.851562 210.019257 8844.941406 214.083984 6994.056152 226.951584 6284.874512 227.719208 4099.726562 228.031082 9057.517578 237.074661 5115.600586 238.257767 3964.705566 241.09346 6580.375 242.078339 514670.1875 245.12648 3821.429932 256.025177 43147.085938 260.089417 7729.096191 267.109528 6190.773438 345.087311 85944.3125 363.09787 447421.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016355991 PEPMASS=270.133 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H19NO5/c15-7-10(12(18)13(19)11(17)8-16)14-6-9-4-2-1-3-5-9/h1-5,7,10-14,16-19H,6,8H2/t10-,11+,12+,13+/m0/s1 INCHIAUX=IXIOMOUZILFSDC-UMSGYPCISA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355991 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355991 SCANS=12964 52.636581 88106.65625 56.819431 82648.867188 61.562012 74523.148438 72.045181 165471.40625 84.846687 99815.929688 85.727547 85612.0625 91.054718 21899142.0 92.552361 363845.3125 96.045143 166214.328125 97.037407 85346.851562 108.081108 92611.859375 110.512939 105315.28125 126.054672 322266.78125 132.080475 196005.578125 144.06575 125973.828125 144.080383 473974.125 145.06514 138676.359375 150.091324 557496.1875 162.09079 810855.5625 162.127686 354988.46875 163.131302 539114.5 174.09166 265983.78125 186.091644 231632.828125 198.091217 114968.75 216.101318 224181.234375 234.11235 1158259.5 252.052658 127627.601562 252.122635 33563772.0 270.13327 3469483.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355992 PEPMASS=398.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C17H23N3O6S/c21-14(20-13(10-27)16(24)19-9-15(22)23)7-6-12(17(25)26)18-8-11-4-2-1-3-5-11/h1-5,12-13,18,27H,6-10H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26) INCHIAUX=GWGHZIMHYSPGHE-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355992 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355992 SCANS=12965 55.830139 2651.745605 58.99601 5911.310547 65.039513 3650.218994 69.206787 2863.000488 70.066048 4328.11084 71.982719 16740.074219 72.077393 3783.108643 72.081497 106889.59375 73.106644 2747.032959 74.549232 2684.760742 76.022186 110722.835938 76.039749 5920.475098 82.950607 3655.032715 84.04496 6011.685059 85.01899 49892.351562 86.015343 45239.707031 91.054718 1102397.5 92.548851 7786.433594 92.554871 6004.353516 108.081001 9243.237305 114.055313 16088.49707 116.016617 90516.875 129.06604 7638.31543 130.049789 41618.761719 142.032043 201553.921875 142.048981 45185.976562 143.45726 3049.392334 144.011246 90987.609375 145.06102 3744.068848 146.096512 8549.970703 148.043915 8277.105469 149.041748 11548.311523 162.011276 5376.58252 162.021744 371746.96875 162.116791 2728.932129 162.127487 210313.59375 163.131332 7140.239258 166.068375 91801.554688 166.082825 6508.836426 170.026718 113634.132812 173.143188 3718.875 174.091278 18430.082031 179.035355 6200.258789 179.048233 459509.53125 179.154007 403084.84375 180.157837 9900.160156 187.053558 3405.783936 188.037613 18637.347656 188.05426 5278.356445 192.101532 7427.711914 199.053497 34506.386719 206.02211 23628.912109 216.032471 5520.530762 220.073975 6733.937012 220.079742 8260.010742 220.096512 580568.25 224.074127 4449.013184 227.048615 22591.396484 245.038406 2584.333008 245.05864 190382.859375 245.084229 6865.533691 252.068863 41506.175781 273.054169 32774.453125 277.101288 7174.410156 291.038208 2112.351807 291.063782 141110.65625 291.097168 4307.994141 293.085541 3269.300537 323.105469 85273.867188 334.124054 4864.424316 335.01239 3710.994141 380.126312 9054.249023 396.083344 9407.467773 398.137726 315911.625 END IONS BEGIN IONS TITLE=CCMSLIB00016355993 PEPMASS=420.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CNC(=O)C(CS)NC(=O)CCC(NCc1ccccc1)C(=O)O INCHI=InChI=1S/C17H23N3O6S/c21-14(20-13(10-27)16(24)19-9-15(22)23)7-6-12(17(25)26)18-8-11-4-2-1-3-5-11/h1-5,12-13,18,27H,6-10H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26) INCHIAUX=GWGHZIMHYSPGHE-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355993 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355993 SCANS=12966 62.56155 2339.308594 66.247383 2327.435303 71.982689 3669.56665 74.288177 2519.899658 86.015472 14822.644531 90.977097 56782.546875 91.054787 2757.546143 91.274406 2158.649658 92.549347 8084.35498 92.555031 5367.592773 94.513092 2366.4729 98.021378 5508.353516 103.898018 2760.345703 107.060371 2719.07666 140.014069 4672.125977 144.008026 3739.039062 158.963867 54373.449219 161.067856 3147.161865 167.042068 3800.144043 176.013214 6495.396484 184.004013 13104.874023 190.023605 2690.025391 196.044983 14345.608398 197.104385 4182.615723 198.088943 5894.835449 201.016083 1874.743408 201.030228 105486.304688 205.057907 10039.608398 209.05307 25713.306641 210.019928 6060.861816 212.789871 2835.280518 223.38295 3309.247314 226.950806 51455.242188 228.030441 5164.087891 231.044189 5643.339355 239.06424 6652.672363 241.093781 15441.246094 242.033524 9510.21875 242.078232 155047.859375 249.04892 3636.633301 251.063705 10490.418945 256.02359 22397.857422 267.040955 11093.259766 279.05835 15483.200195 285.050964 120255.671875 295.034485 3921.454102 313.045868 105057.460938 329.064575 7289.742676 334.878326 3041.175537 345.087463 14641.992188 347.344879 2977.596436 363.097626 16117.484375 368.121552 4141.975098 376.128876 9534.973633 386.133026 9389.93457 402.108856 63817.464844 420.119324 670736.5 END IONS BEGIN IONS TITLE=CCMSLIB00016355994 PEPMASS=226.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](CCS)NCc1ccccc1 INCHI=InChI=1S/C11H15NO2S/c13-11(14)10(6-7-15)12-8-9-4-2-1-3-5-9/h1-5,10,12,15H,6-8H2,(H,13,14)/t10-/m0/s1 INCHIAUX=RNPIGVYXWNTGGB-JTQLQIEISA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355994 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355994 SCANS=12967 52.882179 968589.8125 53.552349 1128110.875 56.050339 3763531.0 63.023769 1038337.875 64.120949 1180910.375 65.039322 2484468.25 77.772743 1034332.125 90.885498 1279535.625 91.054733 588918592.0 91.066429 3284943.0 92.549316 2628067.75 92.555313 2720848.25 92.729553 1211042.875 102.055229 3982007.0 137.041885 15127321.0 180.071899 1383155.625 180.083908 69584880.0 180.100372 2167163.25 180.107849 1497063.625 209.062775 16772793.0 226.089264 95477136.0 226.112656 1104161.125 239.442871 1321059.875 END IONS BEGIN IONS TITLE=CCMSLIB00016355995 PEPMASS=123.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydrazine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NNCc1ccccc1 INCHI=InChI=1S/C7H10N2/c8-9-6-7-4-2-1-3-5-7/h1-5,9H,6,8H2 INCHIAUX=NHOWLEZFTHYCTP-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:382 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355995 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355995 SCANS=12968 63.668251 41758.355469 72.780434 43375.582031 78.438927 45835.621094 79.042107 103060.898438 80.050018 134300.96875 92.550308 410775.25 107.060501 520086.25 108.068718 491174.375 110.684036 44722.085938 112.624336 58071.355469 122.867729 45355.769531 123.052658 71166.15625 123.055977 46865.253906 123.073174 361065.40625 123.091743 59126612.0 123.106194 257452.171875 123.11058 370813.0625 123.115891 174150.546875 125.795219 50776.21875 129.013214 57490.199219 END IONS BEGIN IONS TITLE=CCMSLIB00016355996 PEPMASS=216.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1 INCHI=InChI=1S/C13H17N3/c1-16(8-7-13-9-14-11-15-13)10-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,14,15) INCHIAUX=HUDVWIUKQZSXRM-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:727 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355996 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355996 SCANS=12969 50.866489 376850.53125 50.86916 333615.8125 51.812222 373682.3125 61.45903 363183.75 62.90612 364129.75 64.679359 399858.5 64.695534 388947.34375 68.050392 445188.625 68.441139 366006.4375 91.050087 526061.875 91.054703 38764748.0 92.552193 1118328.25 97.076431 68247720.0 109.068611 818563.5625 109.076286 34609568.0 112.140457 444530.15625 114.624817 440553.03125 120.080856 7041082.0 124.086899 9326647.0 171.134796 496038.46875 172.1129 477446.1875 176.377289 465196.46875 187.123459 622245.4375 199.122711 11530908.0 214.133942 1262566.875 216.149246 195028048.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355997 PEPMASS=216.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1 INCHI=InChI=1S/C13H17N3/c1-16(8-7-13-9-14-11-15-13)10-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,14,15) INCHIAUX=HUDVWIUKQZSXRM-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355997 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355997 SCANS=12970 59.554298 257069.046875 91.054749 18584218.0 91.920197 360778.9375 92.552818 1038440.75 97.076477 36152836.0 97.081734 455876.1875 106.012962 376516.78125 109.068604 502956.59375 109.07634 20726846.0 109.082062 284300.375 120.080917 3353104.0 124.087173 5048191.0 187.121841 409295.46875 198.742523 348038.15625 199.12265 5489295.0 214.134171 411186.75 216.149323 113288536.0 END IONS BEGIN IONS TITLE=CCMSLIB00016355998 PEPMASS=216.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)Cc1ccccc1 INCHI=InChI=1S/C13H17N3/c1-16(8-7-13-9-14-11-15-13)10-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,14,15) INCHIAUX=HUDVWIUKQZSXRM-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1191 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355998 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355998 SCANS=12971 54.037258 1053080.875 61.39336 1275364.375 68.050194 1060875.875 91.050018 1575887.125 91.054672 94539216.0 92.550179 2775224.0 97.076408 182275824.0 99.017403 1070909.5 109.076263 96934280.0 120.080757 18329916.0 124.086967 22033504.0 129.022293 1114476.875 157.087769 1393508.0 172.11087 1331558.375 173.837326 1152307.0 174.237762 1235888.75 187.12207 1668913.75 199.122818 27398320.0 214.133423 3245902.0 216.149216 543083584.0 216.192017 4108728.75 END IONS BEGIN IONS TITLE=CCMSLIB00016355999 PEPMASS=260.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C14H17N3O2/c1-17-10-15-9-12(17)7-13(14(18)19)16-8-11-5-3-2-4-6-11/h2-6,9-10,13,16H,7-8H2,1H3,(H,18,19)/t13-/m0/s1 INCHIAUX=DPTWQFFCAXEDCU-ZDUSSCGKSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016355999 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016355999 SCANS=12972 50.968079 98380.117188 54.53067 110023.476562 63.502399 114560.796875 65.034264 151721.390625 91.054771 230273.0625 92.552261 579256.25 95.060867 191623.265625 96.068626 8835301.0 96.07515 171197.046875 97.076408 2209063.25 109.068642 150769.9375 109.076317 7245963.5 109.08194 141611.515625 110.071541 3885667.25 124.087013 23930206.0 125.070702 486447.90625 125.094833 21792946.0 132.815094 121873.132812 141.065811 332053.9375 153.065689 2803015.25 194.311874 147232.484375 202.775772 142285.375 216.129623 245542.5625 216.149429 4075166.0 242.12851 629672.375 260.139008 31165036.0 260.195831 189965.765625 275.725433 134146.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016356000 PEPMASS=182.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNCc1ccccc1 INCHI=InChI=1S/C10H15NS/c1-12-8-7-11-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3 INCHIAUX=SCCAZVIRSAGXGY-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:445 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356000 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356000 SCANS=12973 60.003578 133283.484375 60.545399 95547.664062 72.424301 103399.132812 75.026962 40012088.0 75.035744 191909.59375 80.54763 118274.65625 81.810387 107493.351562 83.367897 99297.09375 91.05014 88164.460938 91.054733 5505403.0 92.551231 574054.625 97.154694 114869.554688 182.099594 2314884.0 204.356766 149302.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356001 PEPMASS=221.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccccc1 INCHI=InChI=1S/C13H20N2O/c1-12(16)15-10-6-5-9-14-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,15,16) INCHIAUX=SGAYCHOZFKBEHR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356001 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356001 SCANS=12974 50.768242 126316.023438 51.090111 154374.875 52.047169 133732.1875 58.771832 151567.828125 68.849747 177705.890625 70.065826 983650.5625 70.842468 161557.578125 71.67144 171525.609375 72.045067 856881.4375 72.081543 1198383.25 74.496063 175256.03125 85.444397 181801.609375 91.054703 30315144.0 92.058167 302128.84375 92.552971 405651.3125 96.372437 198070.90625 108.080833 410576.5625 108.613693 183252.546875 109.71244 217522.703125 112.075684 887086.75 114.091522 22860466.0 114.108414 224302.90625 120.081017 291717.5 122.851128 177404.953125 162.127426 5037084.5 162.317261 221432.921875 182.899399 202547.46875 204.138077 1661805.25 221.164505 64624796.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356002 PEPMASS=221.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNCc1ccccc1 INCHI=InChI=1S/C13H20N2O/c1-12(16)15-10-6-5-9-14-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,15,16) INCHIAUX=SGAYCHOZFKBEHR-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356002 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356002 SCANS=12975 58.43795 331773.5 59.835468 287578.71875 70.065903 2091386.5 72.045174 1832733.5 72.081467 2306073.0 74.082603 343103.4375 84.536949 334881.4375 91.05471 62880452.0 92.550987 981989.375 96.923203 313287.46875 98.138184 352860.28125 112.07589 1511809.0 114.091553 40847696.0 131.668182 324095.75 137.158859 317242.625 162.127548 8598812.0 204.137711 3664538.25 210.253738 412274.5 221.164505 105985552.0 222.482315 317606.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016356003 PEPMASS=166.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=OCCCNCc1ccccc1 INCHI=InChI=1S/C10H15NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2 INCHIAUX=ZQJXSIOFSZYGMH-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:715 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356003 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356003 SCANS=12976 56.05043 223499.890625 73.509163 222934.4375 74.060707 1321016.125 75.457916 172231.65625 77.424248 196836.546875 91.043137 391159.46875 91.054718 78937128.0 91.066406 434619.40625 92.549683 227690.703125 92.554329 371550.21875 95.467651 203653.109375 106.015167 170847.921875 146.845261 184642.6875 148.111694 406163.6875 166.122482 53675368.0 166.151077 257227.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016356004 PEPMASS=179.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccccc1 INCHI=InChI=1S/C11H18N2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10,12H2 INCHIAUX=OVCTWFIAXIDIJN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356004 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356004 SCANS=12977 73.524063 5535.631348 74.096939 23429.396484 79.054489 9823.051758 87.092148 20947.226562 91.054703 582520.4375 91.059517 9656.075195 91.063072 8446.640625 92.548103 15658.668945 92.554382 33232.488281 95.12365 5133.422852 105.044724 5714.923828 106.057861 12609.576172 106.065376 473618.5625 106.072739 9278.623047 123.091759 479972.375 123.098793 6486.412109 133.084167 5316.793457 139.560043 6777.778809 152.133957 8118.520996 174.30542 5954.587402 179.085693 16875.189453 179.138107 7839.158691 179.154099 216257.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016356005 PEPMASS=179.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccccc1 INCHI=InChI=1S/C11H18N2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10,12H2 INCHIAUX=OVCTWFIAXIDIJN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356005 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356005 SCANS=12978 70.065887 1699059.375 72.073227 276967.875 72.081497 38904956.0 78.491814 110035.859375 91.050011 125436.976562 91.054718 13074397.0 92.548073 125615.609375 92.552963 146776.734375 108.081444 198021.6875 148.113556 107040.859375 162.117035 592660.5 162.127502 38157976.0 169.230927 101006.609375 179.138153 226716.03125 179.154037 5881695.0 179.633865 133074.296875 END IONS BEGIN IONS TITLE=CCMSLIB00016356006 PEPMASS=179.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccccc1 INCHI=InChI=1S/C11H18N2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10,12H2 INCHIAUX=OVCTWFIAXIDIJN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1568 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356006 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356006 SCANS=12979 55.41317 52585.902344 67.945572 61228.851562 70.065819 875647.25 72.081467 18851200.0 90.415161 61047.03125 91.049942 78439.398438 91.054672 6395039.5 92.551392 81803.695312 143.921494 71221.742188 148.111755 74405.148438 150.459763 63311.722656 162.127472 19650066.0 179.137878 97565.625 179.154007 3333702.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356007 PEPMASS=179.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNCc1ccccc1 INCHI=InChI=1S/C11H18N2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,13H,4-5,8-10,12H2 INCHIAUX=OVCTWFIAXIDIJN-UHFFFAOYSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356007 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356007 SCANS=12980 50.993061 29848.623047 56.574249 33104.816406 70.065804 366132.4375 72.081467 8716463.0 73.758347 31525.623047 85.578972 36107.613281 91.054688 2922807.25 92.549652 128362.34375 97.786179 37511.933594 108.081596 43145.519531 119.258102 36280.792969 162.127441 8879984.0 179.138153 46969.488281 179.154053 1368406.5 179.166534 35866.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016356008 PEPMASS=252.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO2S/c1-2-8-17-10-12(13(15)16)14-9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2,(H,15,16)/t12-/m0/s1 INCHIAUX=IFLKBMLAXVXBCC-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356008 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356008 SCANS=12981 73.011368 34588796.0 73.014557 597297.625 86.990242 689652.375 88.039726 3148747.0 91.054733 117846040.0 92.550392 859461.6875 106.594383 536045.375 108.080933 781314.375 111.789017 598618.375 120.081284 663149.5625 129.06987 923747.0 131.085571 4836051.5 135.321793 574839.3125 145.031677 95297576.0 164.052826 2643655.5 178.086166 1337318.75 203.874619 590186.1875 210.058594 1681775.375 235.078506 5254814.5 252.083466 429597.4375 252.104782 19241886.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356009 PEPMASS=252.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO2S/c1-2-8-17-10-12(13(15)16)14-9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2,(H,15,16)/t12-/m0/s1 INCHIAUX=IFLKBMLAXVXBCC-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:637 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356009 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356009 SCANS=12982 55.412281 62615.589844 59.75531 67326.6875 63.02372 65512.800781 63.499401 60774.308594 72.640297 86150.960938 73.011337 6766066.5 73.01458 61224.964844 74.006371 85698.351562 83.522552 69016.335938 88.039879 841209.75 91.054703 24114408.0 91.066406 143558.75 92.548477 184764.5625 92.554283 245584.765625 97.076538 117544.515625 117.908447 89321.796875 120.081009 106635.289062 131.085419 1080975.125 143.085251 144255.890625 145.031616 24007490.0 149.042007 137331.0625 153.179153 85694.773438 164.05278 411269.375 177.072617 199855.015625 178.086319 255933.703125 193.032486 100107.328125 210.057999 551176.125 235.078506 1805405.875 250.171265 109498.351562 252.104797 5673182.5 252.242798 319960.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016356010 PEPMASS=252.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO2S/c1-2-8-17-10-12(13(15)16)14-9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2,(H,15,16)/t12-/m0/s1 INCHIAUX=IFLKBMLAXVXBCC-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:1201 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356010 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356010 SCANS=12983 53.750591 129850.484375 61.180851 135456.109375 73.011353 11228200.0 88.039833 1251450.75 91.054718 39900500.0 91.066467 211826.390625 92.549881 416527.0 117.996063 200285.640625 120.080467 175640.390625 131.085464 1817085.0 143.085297 258003.078125 145.031662 37080512.0 164.052963 996613.9375 177.072754 240045.5 178.085999 383055.15625 210.058075 822585.5625 216.638687 176802.828125 235.078201 2310406.75 252.104736 8174467.5 252.131546 222678.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016356011 PEPMASS=252.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Benzaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCc1ccccc1)C(=O)O INCHI=InChI=1S/C13H17NO2S/c1-2-8-17-10-12(13(15)16)14-9-11-6-4-3-5-7-11/h2-7,12,14H,1,8-10H2,(H,15,16)/t12-/m0/s1 INCHIAUX=IFLKBMLAXVXBCC-LBPRGKRZSA-N PUBMED=Benzaldehyde_Amine_batch5_P5_F10.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356011 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356011 SCANS=12984 55.851028 143750.34375 73.01133 12920878.0 73.014679 140683.625 88.039757 1231811.375 91.05468 47566116.0 91.066383 238150.21875 92.548973 200205.40625 92.553871 318204.09375 94.674767 175763.234375 99.026779 219309.84375 117.996178 210627.46875 120.081207 210373.0 129.069199 313944.84375 131.085388 1947933.875 143.085739 260214.625 145.031586 39572740.0 164.052551 756420.375 177.073257 420479.9375 178.086349 295005.75 209.432877 173256.890625 210.058289 1007965.125 235.078079 2214432.75 252.104584 8673122.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356012 PEPMASS=394.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Nonanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-19-22-17-16(18(27)23-19)21-12-24(17)15-10-13(26)14(11-25)28-15/h12-15,25-26H,2-11H2,1H3,(H2,20,22,23,27)/t13-,14+,15+/m0/s1 INCHIAUX=PXGYCYHHKUGVHG-RRFJBIMHSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356012 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356012 SCANS=12985 52.13184 2780.57666 57.03418 5972.8125 57.071159 3968.885498 65.260941 3678.530029 65.549217 16653.658203 71.013481 4830.731445 81.045326 7349.291016 81.070381 4936.757812 85.028839 9288.31543 85.065208 6393.931641 87.024803 3161.007324 87.044357 6572.776855 92.55127 5911.716309 98.558937 5335.695312 106.065498 7407.085449 110.059723 4156.112305 110.071457 6556.213867 114.127113 5591.22168 115.039017 11610.588867 117.069153 3960.340576 119.035713 4954.656738 119.052048 4824.941406 122.062042 4380.65625 122.071312 157547.8125 122.080353 4337.393066 124.086922 527134.0625 124.11245 3499.140869 125.09024 10505.96875 132.080215 18401.050781 133.049438 12594.307617 135.054214 4052.80957 136.053665 2407.140869 136.061523 179516.109375 136.076508 5735.761719 140.236511 3785.665527 141.127228 10999.271484 144.083405 4578.895508 148.078796 14127.71875 149.069687 4432.566406 151.086212 3678.970459 159.11235 7261.044434 160.078384 20574.173828 162.126923 22056.978516 169.100891 15124.133789 174.058701 4814.378906 176.143204 11650.65918 182.271637 3699.224121 190.165115 3879.01123 207.150574 4202.646973 221.164246 9418.095703 236.200378 28290.716797 240.138336 12381.944336 248.197647 5407.382324 258.14917 9317.810547 262.093506 10804.225586 262.127838 22872.849609 262.144958 58755.316406 262.15683 71230.59375 262.202118 7687487.5 262.260681 49878.875 262.277008 13967.398438 262.293488 9899.927734 269.120209 16546.130859 269.142426 873661.5 270.145081 34052.800781 271.139191 14445.702148 304.210846 16415.5625 316.235168 3549.100586 341.18927 4234.063477 376.230804 10330.758789 376.319031 18587.339844 394.135925 15165.294922 394.244934 2257304.25 394.33017 93387.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016356013 PEPMASS=394.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Nonanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-19-22-17-16(18(27)23-19)21-12-24(17)15-10-13(26)14(11-25)28-15/h12-15,25-26H,2-11H2,1H3,(H2,20,22,23,27)/t13-,14+,15+/m0/s1 INCHIAUX=PXGYCYHHKUGVHG-RRFJBIMHSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356013 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356013 SCANS=12986 64.061996 3500.64917 69.547699 20783.478516 71.08606 7081.949707 73.028954 7666.293457 85.101799 5898.64209 85.400017 4739.121582 92.550293 14308.277344 99.044159 18760.439453 106.065178 10559.911133 110.035637 8760.59668 117.054703 58911.105469 122.071442 6410.716797 128.045135 20062.695312 135.030624 15286.277344 137.04567 16987.564453 148.112137 32761.574219 149.115234 12003.5625 152.056442 507522.0 153.040283 76922.515625 160.041748 4774.895508 163.312698 4717.074219 165.065262 6254.227051 167.968887 4714.253906 176.22937 4925.425781 195.122589 17819.101562 202.0336 5097.349121 249.214798 12187.621094 261.170105 9273.211914 262.20163 14058.232422 275.969788 7131.483398 278.063019 7524.819336 278.11557 18698.833984 278.133514 62757.074219 278.146545 37990.472656 278.19696 8549816.0 278.247498 52870.835938 278.260101 60388.621094 278.278748 21926.810547 278.295685 8883.881836 278.313507 10146.480469 279.18103 96240.007812 280.453186 8193.694336 280.874756 5322.894043 302.719879 5292.820312 340.011749 5642.454102 351.80426 4506.89209 394.162933 15807.416992 END IONS BEGIN IONS TITLE=CCMSLIB00016356014 PEPMASS=394.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Nonanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-19-22-17-16(18(27)23-19)21-12-24(17)15-10-13(26)14(11-25)28-15/h12-15,25-26H,2-11H2,1H3,(H2,20,22,23,27)/t13-,14+,15+/m0/s1 INCHIAUX=PXGYCYHHKUGVHG-RRFJBIMHSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356014 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356014 SCANS=12987 60.67421 2913.095459 69.547699 10413.723633 71.049599 4063.224854 71.08593 3414.447266 73.028664 3371.505371 74.666283 3010.88916 80.013603 2545.837646 85.101646 5546.032227 89.060059 7700.762695 89.277061 2677.627686 94.887543 2797.397217 96.640213 2800.822754 97.934303 3072.772461 99.044273 14407.09668 117.054779 35676.894531 122.071121 4930.643066 128.045364 7051.603516 129.487091 3207.548096 133.085846 6060.71875 135.030396 6511.663086 135.871552 3439.05957 137.045502 9934.03418 150.091904 5006.904785 151.048935 3246.288818 152.056458 261887.28125 152.069275 3498.70459 153.040115 33098.707031 177.579041 3168.918213 195.12265 28928.587891 234.594025 3293.182617 262.201538 6487.23584 278.078949 4606.364746 278.115723 11670.783203 278.13327 34807.535156 278.146667 21646.695312 278.19696 4827739.5 278.247437 32818.082031 278.259888 36072.5 278.279449 10179.884766 278.295746 7227.575684 279.180847 45740.71875 309.170349 3580.116211 330.251801 3022.482178 336.180511 3301.490234 363.530731 3313.946289 END IONS BEGIN IONS TITLE=CCMSLIB00016356015 PEPMASS=416.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Nonanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-19-22-17-16(18(27)23-19)21-12-24(17)15-10-13(26)14(11-25)28-15/h12-15,25-26H,2-11H2,1H3,(H2,20,22,23,27)/t13-,14+,15+/m0/s1 INCHIAUX=PXGYCYHHKUGVHG-RRFJBIMHSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356015 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356015 SCANS=12988 50.828609 2399.455811 52.026279 1902.926147 59.536129 1933.761719 69.297508 2203.299316 71.923073 2516.720459 84.647537 2167.540771 90.334717 2241.926758 90.576759 2007.31897 92.551514 5440.432617 111.747192 2728.597412 122.071404 6523.364746 148.078156 3449.279053 186.19606 3998.910889 251.969986 2768.801025 252.777786 2738.758301 255.126724 7228.216797 256.212128 5997.57373 269.1427 14017.618164 284.208374 18510.072266 300.178741 329861.28125 416.224365 76288.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016356016 PEPMASS=280.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-12-17-15-13(16(19)20)10-9-11-14(15)18/h9-11,17-18H,2-8,12H2,1H3,(H,19,20) INCHIAUX=PTYIBWGWOPTSRV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:2371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356016 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356016 SCANS=12989 58.78672 1596.178589 119.66111 1905.263794 124.08696 42122.164062 136.039124 8449.359375 150.026382 2601.896973 151.07518 3273.466309 151.442581 1859.673096 159.117828 4240.491699 171.117142 3027.970459 244.168884 14608.345703 262.172424 34372.027344 280.181305 36200.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016356017 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-12-17-15-13(16(19)20)10-9-11-14(15)18/h9-11,17-18H,2-8,12H2,1H3,(H,19,20) INCHIAUX=PTYIBWGWOPTSRV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356017 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356017 SCANS=12990 51.71035 1872.423096 55.05526 2525.514648 56.770149 1843.0802 57.070702 7434.942383 58.06599 2569.290771 60.738708 2359.676025 65.543938 2910.527588 66.730431 2380.873779 67.005836 2103.994629 69.070557 4979.216797 70.880859 2399.559814 71.086189 17437.460938 83.085938 3739.161621 84.554153 2167.731934 85.101822 11571.720703 92.549637 4453.181152 92.554367 2300.201416 107.060699 8021.444336 110.06028 6230.791992 112.82 2032.184692 122.060066 35174.074219 122.069344 4357.677246 123.074654 2464.194336 123.958649 2280.660156 124.077209 3700.519531 124.086983 68144.734375 125.090691 28326.457031 133.907242 2635.340576 134.059998 60946.605469 134.070053 4114.390625 136.039169 372262.1875 136.07518 5323.149414 137.060257 6250.187012 137.070724 86210.289062 137.078613 2732.60791 138.054443 15316.401367 144.047836 2790.521729 146.059799 29762.150391 148.075729 6266.044434 150.054855 55063.375 150.065247 1905.992065 154.049637 77569.101562 158.191132 4217.883301 159.066238 2463.332275 159.193527 3349.836914 160.075439 28720.986328 161.059021 3114.991211 162.118515 2813.806885 164.07016 4613.523926 171.193909 3708.897949 174.091614 5862.445312 178.087067 4619.787598 189.671341 2391.044678 192.101532 3187.963867 232.16861 7655.231934 234.184738 4917.768066 236.201294 2776.843506 244.169159 671971.25 245.15448 3831.65332 262.123749 5856.643066 262.135315 6460.895508 262.179688 1191391.0 262.237 7242.104492 280.110168 13985.428711 280.190277 904311.9375 280.255493 131341.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016356018 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-12-17-15-13(16(19)20)10-9-11-14(15)18/h9-11,17-18H,2-8,12H2,1H3,(H,19,20) INCHIAUX=PTYIBWGWOPTSRV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:413 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356018 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356018 SCANS=12991 57.070702 9080.418945 57.576859 2473.631348 58.065861 9537.076172 58.116638 2222.338623 59.069328 2869.133545 65.544212 2177.725586 69.070427 5504.446289 71.086243 17392.193359 73.630333 2169.627197 76.593674 2372.707031 79.059143 2622.472168 79.748947 2193.686035 79.908577 2167.210938 80.04985 3285.332275 81.045387 12129.964844 82.048683 5551.700195 84.287079 2509.246826 85.101753 12891.270508 92.549606 4772.635254 92.554657 4155.665039 104.851227 2676.509033 107.060806 16250.457031 110.060371 6417.942871 110.071449 6439.641602 111.074966 2910.930664 122.060112 27298.587891 122.071152 23303.337891 123.067139 3612.477539 123.07473 9987.166016 124.086929 432214.21875 125.090607 219796.234375 132.101959 2433.935303 132.469879 2399.582764 134.059845 54654.335938 136.039108 336812.96875 136.0746 3300.117676 136.792526 2690.952881 137.059677 36494.527344 137.070724 145071.734375 138.054459 15620.835938 144.17453 10168.828125 146.059799 29590.683594 148.075439 4642.072266 150.054764 51650.71875 154.049576 60925.242188 156.174759 5791.356445 157.177963 4252.630371 158.190048 29261.927734 159.068405 4340.287109 159.19339 38311.988281 160.07547 25816.416016 162.089417 3473.64209 164.070343 6272.797852 170.190094 15892.807617 171.193634 28835.927734 174.090866 4088.462402 178.085663 3986.798584 179.221085 2896.429932 202.227402 2959.832764 216.195221 4470.339355 222.204041 10467.536133 232.16954 5646.490723 234.183975 5597.710938 241.526672 2916.040283 244.169113 582966.1875 262.179596 1086140.375 280.112335 27657.433594 280.190552 829241.25 280.224701 36436.191406 280.2565 896521.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356019 PEPMASS=280.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-12-17-15-13(16(19)20)10-9-11-14(15)18/h9-11,17-18H,2-8,12H2,1H3,(H,19,20) INCHIAUX=PTYIBWGWOPTSRV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:2645 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356019 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356019 SCANS=12992 54.884418 1687.456421 60.851341 1743.452148 71.378937 1705.292603 72.091614 1579.430664 73.180656 1796.357666 83.153053 2028.752686 92.54895 3527.684814 92.553932 4497.987793 106.01503 2285.374268 124.086899 17093.810547 134.060135 2794.05127 136.038925 12037.757812 149.023315 2192.101074 150.025513 2125.22583 150.054886 3700.432861 171.117065 3718.881836 229.59024 2100.058594 232.158401 2237.954834 244.168839 26048.736328 254.355942 1928.469238 262.179169 34392.933594 280.187469 36512.792969 280.222076 4364.706543 END IONS BEGIN IONS TITLE=CCMSLIB00016356020 PEPMASS=298.176 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1c(C(=O)O)[nH]c(=O)[nH]c1=O INCHI=InChI=1S/C14H23N3O4/c1-2-3-4-5-6-7-8-9-15-10-11(13(19)20)16-14(21)17-12(10)18/h15H,2-9H2,1H3,(H,19,20)(H2,16,17,18,21) INCHIAUX=OMMHGLQBXZQRAS-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356020 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356020 SCANS=12993 55.238441 1739.812134 57.070492 9006.523438 59.661331 1840.954468 71.086243 18366.566406 85.101608 11655.734375 92.548172 3853.521729 92.553673 4695.665039 121.757401 2446.168457 122.07119 2997.900146 126.029663 2468.454346 128.045456 21508.611328 136.061707 21908.335938 138.066025 2814.006348 154.024338 10363.557617 155.008362 2739.254395 155.091934 2122.208008 156.076462 6359.640137 168.226852 2081.304932 172.034882 194138.078125 186.196518 2833.783447 196.204987 5102.227539 234.109879 1953.791748 237.755737 2084.636963 270.078125 4565.068359 280.062469 4096.477539 280.165009 4585.085938 298.069916 4533.375 298.099548 6697.875977 298.175415 87016.328125 298.209259 4074.041748 298.303558 9895.780273 298.345947 4947.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016356021 PEPMASS=394.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Nonanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-17-14-18(22-11-21-17)24(12-23-14)19-16(27)15(26)13(10-25)28-19/h11-13,15-16,19,25-27H,2-10H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 INCHIAUX=XZEXAWSQYOVYAX-NVQRDWNXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356021 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356021 SCANS=12994 52.13184 2780.57666 57.03418 5972.8125 57.071159 3968.885498 65.260941 3678.530029 65.549217 16653.658203 71.013481 4830.731445 81.045326 7349.291016 81.070381 4936.757812 85.028839 9288.31543 85.065208 6393.931641 87.024803 3161.007324 87.044357 6572.776855 92.55127 5911.716309 98.558937 5335.695312 106.065498 7407.085449 110.059723 4156.112305 110.071457 6556.213867 114.127113 5591.22168 115.039017 11610.588867 117.069153 3960.340576 119.035713 4954.656738 119.052048 4824.941406 122.062042 4380.65625 122.071312 157547.8125 122.080353 4337.393066 124.086922 527134.0625 124.11245 3499.140869 125.09024 10505.96875 132.080215 18401.050781 133.049438 12594.307617 135.054214 4052.80957 136.053665 2407.140869 136.061523 179516.109375 136.076508 5735.761719 140.236511 3785.665527 141.127228 10999.271484 144.083405 4578.895508 148.078796 14127.71875 149.069687 4432.566406 151.086212 3678.970459 159.11235 7261.044434 160.078384 20574.173828 162.126923 22056.978516 169.100891 15124.133789 174.058701 4814.378906 176.143204 11650.65918 182.271637 3699.224121 190.165115 3879.01123 207.150574 4202.646973 221.164246 9418.095703 236.200378 28290.716797 240.138336 12381.944336 248.197647 5407.382324 258.14917 9317.810547 262.093506 10804.225586 262.127838 22872.849609 262.144958 58755.316406 262.15683 71230.59375 262.202118 7687487.5 262.260681 49878.875 262.277008 13967.398438 262.293488 9899.927734 269.120209 16546.130859 269.142426 873661.5 270.145081 34052.800781 271.139191 14445.702148 304.210846 16415.5625 316.235168 3549.100586 341.18927 4234.063477 376.230804 10330.758789 376.319031 18587.339844 394.135925 15165.294922 394.244934 2257304.25 394.33017 93387.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016356022 PEPMASS=394.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Nonanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-17-14-18(22-11-21-17)24(12-23-14)19-16(27)15(26)13(10-25)28-19/h11-13,15-16,19,25-27H,2-10H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 INCHIAUX=XZEXAWSQYOVYAX-NVQRDWNXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356022 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356022 SCANS=12995 64.061996 3500.64917 69.547699 20783.478516 71.08606 7081.949707 73.028954 7666.293457 85.101799 5898.64209 85.400017 4739.121582 92.550293 14308.277344 99.044159 18760.439453 106.065178 10559.911133 110.035637 8760.59668 117.054703 58911.105469 122.071442 6410.716797 128.045135 20062.695312 135.030624 15286.277344 137.04567 16987.564453 148.112137 32761.574219 149.115234 12003.5625 152.056442 507522.0 153.040283 76922.515625 160.041748 4774.895508 163.312698 4717.074219 165.065262 6254.227051 167.968887 4714.253906 176.22937 4925.425781 195.122589 17819.101562 202.0336 5097.349121 249.214798 12187.621094 261.170105 9273.211914 262.20163 14058.232422 275.969788 7131.483398 278.063019 7524.819336 278.11557 18698.833984 278.133514 62757.074219 278.146545 37990.472656 278.19696 8549816.0 278.247498 52870.835938 278.260101 60388.621094 278.278748 21926.810547 278.295685 8883.881836 278.313507 10146.480469 279.18103 96240.007812 280.453186 8193.694336 280.874756 5322.894043 302.719879 5292.820312 340.011749 5642.454102 351.80426 4506.89209 394.162933 15807.416992 END IONS BEGIN IONS TITLE=CCMSLIB00016356023 PEPMASS=394.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Nonanal (known isomers: 1; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-17-14-18(22-11-21-17)24(12-23-14)19-16(27)15(26)13(10-25)28-19/h11-13,15-16,19,25-27H,2-10H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 INCHIAUX=XZEXAWSQYOVYAX-NVQRDWNXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356023 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356023 SCANS=12996 60.67421 2913.095459 69.547699 10413.723633 71.049599 4063.224854 71.08593 3414.447266 73.028664 3371.505371 74.666283 3010.88916 80.013603 2545.837646 85.101646 5546.032227 89.060059 7700.762695 89.277061 2677.627686 94.887543 2797.397217 96.640213 2800.822754 97.934303 3072.772461 99.044273 14407.09668 117.054779 35676.894531 122.071121 4930.643066 128.045364 7051.603516 129.487091 3207.548096 133.085846 6060.71875 135.030396 6511.663086 135.871552 3439.05957 137.045502 9934.03418 150.091904 5006.904785 151.048935 3246.288818 152.056458 261887.28125 152.069275 3498.70459 153.040115 33098.707031 177.579041 3168.918213 195.12265 28928.587891 234.594025 3293.182617 262.201538 6487.23584 278.078949 4606.364746 278.115723 11670.783203 278.13327 34807.535156 278.146667 21646.695312 278.19696 4827739.5 278.247437 32818.082031 278.259888 36072.5 278.279449 10179.884766 278.295746 7227.575684 279.180847 45740.71875 309.170349 3580.116211 330.251801 3022.482178 336.180511 3301.490234 363.530731 3313.946289 END IONS BEGIN IONS TITLE=CCMSLIB00016356024 PEPMASS=416.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Nonanal (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H31N5O4/c1-2-3-4-5-6-7-8-9-20-17-14-18(22-11-21-17)24(12-23-14)19-16(27)15(26)13(10-25)28-19/h11-13,15-16,19,25-27H,2-10H2,1H3,(H,20,21,22)/t13-,15-,16-,19-/m1/s1 INCHIAUX=XZEXAWSQYOVYAX-NVQRDWNXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356024 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356024 SCANS=12997 50.828609 2399.455811 52.026279 1902.926147 59.536129 1933.761719 69.297508 2203.299316 71.923073 2516.720459 84.647537 2167.540771 90.334717 2241.926758 90.576759 2007.31897 92.551514 5440.432617 111.747192 2728.597412 122.071404 6523.364746 148.078156 3449.279053 186.19606 3998.910889 251.969986 2768.801025 252.777786 2738.758301 255.126724 7228.216797 256.212128 5997.57373 269.1427 14017.618164 284.208374 18510.072266 300.178741 329861.28125 416.224365 76288.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016356025 PEPMASS=236.2 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C15H25NO/c1-2-3-4-5-6-7-8-13-16-14-9-11-15(17)12-10-14/h9-12,16-17H,2-8,13H2,1H3 INCHIAUX=ZSDKSUBPKKBVEX-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356025 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356025 SCANS=12998 53.832581 2053.549805 57.070629 19013.226562 59.049019 7694.166016 63.465721 1911.981079 64.246193 2201.540039 65.955589 2355.013916 71.086128 6620.848633 91.055023 3465.287109 92.547501 3076.216553 92.552887 7859.237305 105.010597 12930.477539 106.06514 3347.381348 107.073219 8201.396484 108.552803 2766.978271 109.05249 8095.897949 110.060181 9498.973633 122.059982 90665.203125 123.067909 163461.46875 124.075706 105158.015625 124.084778 3272.841064 133.251251 2646.602295 136.066513 2107.631592 136.075531 92103.5 137.061554 9600.054688 137.065811 7260.07666 137.083344 1462429.625 137.105103 10017.25293 138.091141 523760.1875 150.091263 11439.760742 151.094604 17840.408203 163.068924 2978.48999 198.196625 4510.797852 207.161758 3911.874512 215.201477 2649.444092 218.191299 3480.241943 221.154617 3672.376221 221.17691 192821.296875 236.109497 4192.787109 236.139847 38435.828125 236.161102 21862.251953 236.20047 3245346.5 236.238937 13480.109375 236.250519 22869.03125 236.264359 9874.052734 236.293106 3275.234863 256.244873 2672.763672 END IONS BEGIN IONS TITLE=CCMSLIB00016356026 PEPMASS=492.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H37N3O5S/c1-4-5-6-7-8-9-10-15-26-18(16-11-13-17(29)14-12-16)21(30)27-19-22(31)28-20(24(32)33)25(2,3)34-23(19)28/h11-14,18-20,23,26,29H,4-10,15H2,1-3H3,(H,27,30)(H,32,33)/t18?,19-,20+,23-/m1/s1 INCHIAUX=PZRXPCUMAHXWLG-MNRDOXJOSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356026 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356026 SCANS=12999 54.691639 52155.53125 54.694511 210433.484375 55.335831 26943.617188 57.070629 252758.453125 64.355202 25731.728516 69.454643 27154.71875 70.065788 581373.8125 71.086159 539790.5625 82.871231 31114.804688 85.101677 531952.0 86.006332 115284.15625 92.551117 220152.71875 94.065239 39521.027344 96.044968 162708.328125 99.044327 74460.273438 104.347382 30852.916016 106.065247 87158.992188 107.049568 94899.703125 110.060272 74575.898438 111.092033 36227.214844 113.034531 54411.964844 114.000977 14580198.0 114.007233 232752.703125 114.017128 77403.023438 114.037216 237869.6875 114.054909 129823.273438 116.070862 118273.898438 118.065277 47837.511719 118.746696 35400.441406 119.049217 36049.308594 122.059982 258788.03125 124.087097 64349.511719 126.036873 45703.945312 128.052902 38626.976562 128.070526 139736.65625 134.036301 99097.617188 134.059875 1108152.875 136.582474 32190.974609 137.005295 607893.25 137.070679 314004.40625 137.26355 28753.910156 139.02092 203277.484375 139.086273 131755.203125 142.049698 79628.132812 142.159027 265837.96875 143.669067 31093.0625 144.143768 76466.5625 144.150742 175017.140625 144.156097 121576.539062 144.174484 27758522.0 144.19838 157780.875 146.059662 97098.0 148.075394 91991.929688 151.020386 38167.25 153.036682 63152.859375 155.081955 44617.070312 160.042374 1361819.5 160.1698 68504.132812 162.054825 468443.5 163.02124 186582.953125 165.036346 61466.167969 165.065613 1318408.625 165.079865 60495.859375 167.080872 167384.796875 174.054977 172683.8125 178.031906 378149.75 180.047424 1624873.375 183.059967 65164.230469 183.076141 168513.328125 185.091248 69523.945312 187.053375 79403.0 190.03363 39721.410156 190.049515 560137.875 191.015808 91323.445312 192.047531 62324.359375 193.060394 790340.0 194.025955 80496.164062 194.707184 37749.78125 197.03772 48491.644531 206.026764 287253.625 208.042374 4092650.0 209.037445 73370.359375 210.020081 35153.992188 211.053833 101897.515625 211.070938 1866805.5 215.048019 212775.734375 216.084106 38910.320312 216.101364 237976.625 220.09761 39141.644531 222.045441 120397.210938 227.04834 147479.765625 228.034027 39172.296875 230.190155 436345.875 232.205719 452655.21875 234.021423 871362.6875 243.113113 72634.789062 247.09082 40916.140625 248.200378 4230312.5 252.032166 72839.273438 255.042984 205739.484375 257.855408 37421.742188 269.141754 73471.429688 275.084198 503906.71875 277.100006 242619.890625 293.094238 67086.203125 303.079651 234273.984375 305.094788 410447.5 321.089935 692887.9375 331.073914 68010.320312 349.05069 27369.044922 349.08429 1235707.375 349.127594 38687.164062 371.28009 142492.203125 474.241302 110253.75 492.25174 4166298.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356027 PEPMASS=492.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H37N3O5S/c1-4-5-6-7-8-9-10-15-26-18(16-11-13-17(29)14-12-16)21(30)27-19-22(31)28-20(24(32)33)25(2,3)34-23(19)28/h11-14,18-20,23,26,29H,4-10,15H2,1-3H3,(H,27,30)(H,32,33)/t18?,19-,20+,23-/m1/s1 INCHIAUX=PZRXPCUMAHXWLG-MNRDOXJOSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:593 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356027 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356027 SCANS=13000 54.69458 33475.410156 57.070591 38190.085938 57.440189 5021.021484 59.20993 3766.55249 67.747238 4673.609863 70.029411 4759.824219 70.065819 79232.585938 71.049744 5856.033203 71.086189 92177.570312 71.78833 4169.583008 84.081146 6706.101562 85.101669 81046.171875 86.006363 26220.203125 92.549812 5485.687988 96.044937 26969.263672 96.855164 5012.552246 98.060112 5670.737793 99.04464 6276.771973 107.049149 15926.555664 110.060127 8416.1875 113.034241 7419.834473 113.984573 14957.667969 114.000992 2199067.75 114.013763 12134.592773 114.017113 11602.007812 114.036957 28395.792969 114.055077 21629.007812 116.070686 18023.980469 119.049927 5336.963379 122.060204 41695.132812 126.037537 6477.446289 128.053009 6991.783203 128.070404 14326.136719 133.459015 5020.258789 134.036621 12616.790039 134.059952 179029.3125 137.005386 96091.414062 137.015091 7106.343262 137.070557 45478.832031 139.021027 29192.689453 139.086548 9608.542969 142.049622 9350.75 142.158844 18714.900391 144.150696 29293.537109 144.1745 4156449.0 144.198135 19631.708984 144.223892 5524.322266 146.059738 11322.111328 148.075485 10299.994141 151.021866 6761.060059 153.036346 7771.519043 155.081497 8012.493652 160.032272 3137.629883 160.042389 187409.640625 160.055893 7132.597656 162.054703 76390.132812 163.02092 31063.103516 165.036484 10419.238281 165.065674 185896.78125 166.03273 7355.816895 167.081207 26096.011719 174.055191 22027.009766 174.090393 5860.240234 178.031784 45714.949219 180.04747 242115.578125 181.041245 4731.964844 183.059341 12131.34375 183.076569 27545.230469 185.091721 16363.871094 187.053055 9162.146484 190.049515 81313.40625 191.015503 13019.057617 193.060577 122164.0625 194.026932 12053.444336 197.038162 6496.270508 201.06601 7492.01416 206.02681 41297.851562 208.026398 5804.822754 208.042343 579218.0625 209.037399 10671.18457 211.053864 15888.753906 211.070953 294563.65625 215.048019 28279.126953 216.101562 43807.21875 222.045319 14025.793945 227.048172 19905.021484 230.190231 32717.015625 232.079102 8041.495605 232.20549 28934.060547 234.021378 140370.0625 237.032898 7950.605957 247.091202 6683.852051 248.200455 598991.8125 249.105453 11237.18457 252.031372 12407.026367 255.043625 30527.142578 275.084137 56246.734375 277.100006 39688.703125 280.064087 6241.154297 303.077301 34364.359375 305.094788 63869.496094 317.667755 6191.938965 321.090118 109050.820312 331.074097 11867.317383 349.084503 190127.609375 349.127197 9031.435547 428.506531 5360.608887 465.929138 5096.444824 474.240417 10221.141602 492.251617 641053.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016356028 PEPMASS=492.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H37N3O5S/c1-4-5-6-7-8-9-10-15-26-18(16-11-13-17(29)14-12-16)21(30)27-19-22(31)28-20(24(32)33)25(2,3)34-23(19)28/h11-14,18-20,23,26,29H,4-10,15H2,1-3H3,(H,27,30)(H,32,33)/t18?,19-,20+,23-/m1/s1 INCHIAUX=PZRXPCUMAHXWLG-MNRDOXJOSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356028 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356028 SCANS=13001 50.50539 6953.361328 50.919701 6388.539062 51.252522 6818.352539 54.694561 56967.007812 55.055092 10347.50293 57.070679 67098.90625 57.636841 7888.656738 68.014259 8398.90918 70.02916 8972.671875 70.065804 142040.484375 71.049789 14048.575195 71.086182 170444.375 82.065849 9041.418945 85.101646 136126.296875 86.006401 36905.558594 92.549599 22501.363281 96.04467 28925.453125 98.726913 7268.092773 99.044487 8519.313477 107.049156 19688.824219 110.060333 20795.644531 111.091652 8681.126953 113.03476 8170.771484 114.000977 3824110.25 114.017677 31468.470703 114.03714 67688.757812 114.054733 24841.853516 116.070557 25067.099609 122.060043 79013.960938 128.05278 10484.141602 128.070618 35619.054688 134.036743 20997.398438 134.059891 281306.5625 135.044128 10620.035156 137.005371 158171.25 137.07074 107238.742188 138.054443 12760.724609 139.020706 42762.980469 139.085632 21753.037109 142.04985 18843.113281 144.125488 8152.505371 144.15065 47253.96875 144.174469 7500977.0 144.198166 46439.902344 146.059494 13091.405273 147.067856 15524.828125 148.075165 20080.080078 153.036453 13783.402344 158.313492 8813.798828 160.042358 329019.09375 162.054749 132374.546875 162.566483 10040.499023 163.020172 42434.515625 165.036255 19984.070312 165.065628 309736.9375 166.03215 12919.621094 167.080933 53646.703125 169.005249 8884.78125 169.042984 12797.160156 174.054611 27686.201172 178.031891 80007.25 180.031693 19849.845703 180.047394 400949.1875 181.042603 9247.973633 183.060822 17376.824219 183.07637 36781.609375 185.091782 29256.177734 185.201996 10920.701172 190.032959 12133.824219 190.049164 127855.664062 191.016022 31145.058594 193.060379 187911.125 194.026703 29816.251953 206.027008 89626.226562 208.026779 12339.822266 208.042297 1135155.125 209.037949 28218.289062 211.053116 44391.636719 211.070816 499642.6875 211.091644 18317.900391 214.733353 8362.428711 215.048325 42945.582031 216.101288 75834.242188 220.096802 12634.950195 221.038086 11975.955078 222.045654 23384.826172 227.047745 19208.5 232.206024 12390.62207 234.021439 250699.765625 237.031464 13377.625 243.114578 10787.141602 247.090088 16800.476562 248.200378 951110.4375 248.227081 13419.524414 249.105759 14584.183594 252.031387 17981.605469 255.042465 51139.996094 275.084106 102267.03125 277.099304 75263.578125 293.095947 10352.217773 303.077942 68417.453125 305.094543 101631.054688 321.08963 180254.078125 331.074341 28581.755859 349.084625 369086.4375 349.127838 14366.637695 411.979462 9183.980469 492.251648 1151901.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356029 PEPMASS=492.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C25H37N3O5S/c1-4-5-6-7-8-9-10-15-26-18(16-11-13-17(29)14-12-16)21(30)27-19-22(31)28-20(24(32)33)25(2,3)34-23(19)28/h11-14,18-20,23,26,29H,4-10,15H2,1-3H3,(H,27,30)(H,32,33)/t18?,19-,20+,23-/m1/s1 INCHIAUX=PZRXPCUMAHXWLG-MNRDOXJOSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:823 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356029 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356029 SCANS=13002 51.314739 2710.423096 54.694519 20222.382812 57.07066 26900.708984 70.065804 53181.792969 71.049591 4701.293945 71.086243 58279.117188 85.1017 52755.453125 86.006279 19374.224609 86.307159 3450.899658 92.551399 5529.511719 94.773117 3296.83374 96.044724 15152.333984 98.060127 3972.731934 99.044548 8040.111328 99.596336 3363.748779 106.064934 3810.700195 107.04953 6497.483887 113.034607 4701.640137 114.000977 1389952.875 114.037361 25891.228516 114.055107 12602.339844 116.070663 13953.082031 119.049248 3664.295166 122.059883 21233.242188 126.037613 4907.989746 128.070709 10761.986328 134.036713 8867.6875 134.05986 121050.335938 137.005463 54177.816406 137.070602 29490.265625 139.021118 15887.862305 139.086151 5928.727051 142.050049 9177.368164 142.158875 7490.619141 144.150864 17202.527344 144.156113 11622.75293 144.174484 2756142.25 144.198135 15866.902344 146.059296 3783.785645 147.068207 4354.629395 148.075165 8962.724609 153.036392 8817.068359 160.028534 4292.030762 160.030869 2483.332275 160.042404 120323.046875 160.055878 6070.522949 162.054626 47985.5 163.020828 20105.333984 165.036865 6702.288574 165.054764 2350.893311 165.065674 113480.015625 166.032455 8216.550781 167.081055 18497.636719 169.042908 5691.633789 174.055191 6656.779785 178.031937 26626.066406 180.047394 150053.265625 181.044785 4545.711426 183.060654 5884.690918 183.07637 21877.564453 185.091995 8332.475586 187.053635 5753.998047 190.033081 6714.458984 190.049347 45765.8125 191.016083 8336.116211 193.060608 73378.71875 194.027008 9634.347656 201.066849 4656.48291 206.02713 26647.697266 208.013855 5249.331055 208.042358 412612.21875 209.037537 9699.120117 211.053772 10032.78125 211.070892 176183.203125 211.091644 6520.382812 215.048126 9310.550781 216.101501 33334.582031 220.096451 3969.303955 222.045761 9021.224609 227.048172 12263.044922 228.031601 4291.044922 230.192169 4621.81543 234.021393 94370.96875 237.032532 3758.429443 243.113083 3774.44165 247.089951 4239.159668 248.200424 366492.53125 249.106873 3701.515625 252.03154 8032.663086 255.04248 22652.824219 275.08371 39895.636719 277.099457 20104.587891 286.724762 3868.497559 302.146301 3851.80127 303.077911 21323.462891 305.094757 39869.191406 321.089325 82349.390625 349.045563 4365.816895 349.084198 145487.859375 492.251678 416004.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016356030 PEPMASS=474.21 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H32N5O7P/c1-2-3-4-5-6-7-8-9-20-17-14-18(22-11-21-17)24(12-23-14)19-16(26)15(25)13(31-19)10-30-32(27,28)29/h11-13,15-16,19,25-26H,2-10H2,1H3,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1 INCHIAUX=AKUXITUUEWVLME-NVQRDWNXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1415 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356030 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356030 SCANS=13003 51.02692 4790.218262 52.61898 5193.825195 52.68985 106979.53125 62.920471 5046.015625 65.549133 40219.5 70.175003 6167.158691 74.323753 5668.156738 76.173088 5322.467285 89.211456 6114.288574 90.976929 8625.669922 92.551743 47421.921875 97.022911 8697.213867 97.028809 163419.984375 119.035553 11965.783203 135.053955 9755.318359 136.061569 368126.0625 136.069412 6485.897949 136.072159 13545.555664 149.069946 8813.860352 162.077881 9646.633789 182.650497 5922.31543 183.652115 6565.587891 204.006714 8022.11084 262.112183 20811.865234 262.126953 45422.0 262.14444 126337.117188 262.155914 112174.671875 262.202148 17938730.0 262.248322 83792.046875 262.260254 135469.390625 262.27655 42336.515625 262.292877 21457.667969 262.311493 22869.074219 263.204895 10549.827148 304.212891 23866.951172 340.210785 10445.81543 358.222778 16453.658203 376.234344 71339.304688 394.245819 14841.293945 411.080109 12631.746094 474.210327 1991345.75 474.349792 11080.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016356031 PEPMASS=496.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C19H32N5O7P/c1-2-3-4-5-6-7-8-9-20-17-14-18(22-11-21-17)24(12-23-14)19-16(26)15(25)13(31-19)10-30-32(27,28)29/h11-13,15-16,19,25-26H,2-10H2,1H3,(H,20,21,22)(H2,27,28,29)/t13-,15-,16-,19-/m1/s1 INCHIAUX=AKUXITUUEWVLME-NVQRDWNXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356031 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356031 SCANS=13004 55.13216 21908.142578 71.045341 2840.141602 73.030533 2467.804199 90.976967 10152.003906 92.55175 13718.878906 92.981133 4497.394531 97.028419 12266.342773 111.804947 2895.377686 119.010406 160293.296875 119.019127 5969.125 120.966141 210848.1875 120.973969 3694.811279 129.415634 3327.949463 136.061325 9416.03125 137.020248 3466.174561 138.976151 4118.776855 140.606293 3215.042236 144.654739 3429.974121 156.013657 5415.654785 158.963791 12388.675781 159.76767 3304.278076 172.009094 4230.76416 172.979401 5132.149414 175.983963 11119.216797 188.527283 2967.511719 216.987137 7060.415039 225.034546 2977.740479 226.950958 9004.751953 228.954163 8148.161133 234.997314 168675.671875 240.967148 3071.075439 253.008698 10094.229492 262.202087 267209.5 266.074738 11467.295898 276.023804 3891.244385 282.161438 3843.669678 284.118561 7645.67041 284.183929 984424.75 284.247681 5637.15625 302.193787 5416.928711 325.210571 10217.329102 358.220062 3848.048584 364.148987 4237.712402 376.233612 292952.75 394.246307 21249.064453 398.214355 6766.879395 416.228088 15264.65918 426.778473 3240.49292 496.192017 413685.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016356032 PEPMASS=476.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H37N3O4S/c1-4-5-6-7-8-9-13-16-26-18(17-14-11-10-12-15-17)21(29)27-19-22(30)28-20(24(31)32)25(2,3)33-23(19)28/h10-12,14-15,18-20,23,26H,4-9,13,16H2,1-3H3,(H,27,29)(H,31,32)/t18-,19-,20+,23-/m1/s1 INCHIAUX=PVUMIRKJAQWIHJ-ISHFTEKXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356032 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356032 SCANS=13005 52.914539 8729.042969 52.917198 123249.40625 57.070789 11154.834961 58.05019 18216.064453 70.065857 28622.832031 71.08625 28764.710938 73.782753 4533.153809 74.907227 4585.69043 79.054703 6650.806152 83.463638 6088.106934 85.101448 20138.851562 91.054703 54227.632812 92.549156 5732.871094 92.553864 9782.246094 96.04438 10343.392578 96.08062 5187.064941 101.853737 5448.115234 106.065376 236666.796875 106.072563 10130.80957 114.000954 127556.023438 114.037079 17844.609375 118.065117 83782.851562 120.080872 79423.3125 121.0103 15581.088867 122.060371 5429.823242 124.086609 23707.583984 128.070648 6241.040527 132.080597 8705.705078 137.041199 7326.367676 137.07048 22113.699219 142.157883 8885.942383 143.355728 5655.182617 144.1745 722332.9375 144.184097 9424.837891 146.059799 46542.417969 147.025925 20304.28125 148.11264 8332.216797 150.03627 8493.392578 160.029785 11059.900391 160.042343 138642.34375 162.03656 10184.886719 164.052597 143117.671875 165.065552 57915.613281 174.054749 452575.28125 174.066284 7720.481445 174.070465 8897.643555 187.052826 11465.165039 190.031235 14058.801758 192.029678 10442.998047 192.047485 269023.5625 193.060562 29534.753906 200.108261 6326.677246 206.050201 10151.311523 211.07074 48352.328125 215.047668 7803.188477 218.026596 20601.224609 232.115814 11521.885742 232.156525 51696.515625 232.205582 7869663.0 232.253616 49708.683594 236.03717 6349.73584 259.089294 29551.583984 260.200775 9102.618164 269.143188 44836.667969 271.157867 23115.611328 289.09906 8499.535156 305.094666 27042.462891 317.222229 7780.816406 392.167114 7030.189941 476.256958 2237912.5 476.395355 12918.098633 END IONS BEGIN IONS TITLE=CCMSLIB00016356033 PEPMASS=476.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C25H37N3O4S/c1-4-5-6-7-8-9-13-16-26-18(17-14-11-10-12-15-17)21(29)27-19-22(30)28-20(24(31)32)25(2,3)33-23(19)28/h10-12,14-15,18-20,23,26H,4-9,13,16H2,1-3H3,(H,27,29)(H,31,32)/t18-,19-,20+,23-/m1/s1 INCHIAUX=PVUMIRKJAQWIHJ-ISHFTEKXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:361 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356033 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356033 SCANS=13006 50.086891 89556.296875 51.2551 93304.945312 51.306709 85828.273438 52.91457 239350.15625 52.91729 2475224.0 55.307041 77833.5625 57.070751 302933.78125 58.050289 412458.96875 70.065598 493574.1875 71.086166 616665.375 79.054749 211898.0 80.509888 102897.75 80.646858 94033.34375 84.494827 96932.023438 85.101669 530222.6875 89.060173 1032557.1875 91.054741 774044.625 92.549156 456980.59375 96.044487 233496.953125 106.065353 5036480.0 111.09227 102275.09375 114.000977 2578244.0 114.037552 605932.4375 114.05558 151249.46875 118.065231 1660323.625 119.061188 130837.054688 120.080917 1773075.5 121.010612 384722.25 128.052338 113535.257812 128.071121 135031.15625 132.080566 211743.703125 133.086151 1096533.625 137.070663 340502.53125 142.158844 228969.296875 144.174469 15517561.0 146.059921 841596.625 147.025986 458235.46875 160.042419 2860052.75 162.036163 123499.914062 164.052475 2911195.25 165.065643 1244676.375 167.080399 136939.015625 174.054703 9712612.0 177.111038 436318.65625 183.075607 124889.0 187.053207 226137.84375 190.031967 420054.9375 192.029831 262664.28125 192.047531 6436897.5 192.060669 166594.984375 193.060349 460252.90625 200.106827 127123.8125 206.050858 220224.65625 211.070541 1079215.0 215.048553 192419.09375 218.02684 297775.15625 230.502655 153804.625 230.522675 128880.789062 232.117126 202136.265625 232.156815 1084827.125 232.205521 170196608.0 232.253983 1002745.1875 233.927643 154095.609375 236.036652 159628.359375 259.089752 539433.4375 260.201447 223863.640625 261.104584 158025.203125 277.229187 154702.234375 287.210541 137043.265625 289.102386 159596.265625 305.094818 542292.1875 317.221436 243098.640625 333.088593 209983.265625 459.279327 309220.4375 463.18222 127226.578125 476.256866 45654624.0 476.367584 301338.59375 476.394379 184191.0625 477.25592 149764.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016356034 PEPMASS=250.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C16H27NO/c1-3-4-5-6-7-8-9-14-17-15-10-12-16(18-2)13-11-15/h10-13,17H,3-9,14H2,1-2H3 INCHIAUX=MXEOFWXYCFIGSI-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:224 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356034 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356034 SCANS=13007 57.070721 165439.09375 62.552891 63309.214844 71.08239 17408.482422 71.086243 324006.0625 80.338539 9777.640625 81.667831 8677.716797 85.101753 250631.203125 88.791862 8918.448242 92.548637 32295.044922 92.554893 22798.103516 95.049988 11372.376953 106.065681 61830.757812 107.049301 94333.171875 108.044868 25458.814453 108.057167 9827.254883 109.052429 666481.625 109.059998 22916.705078 117.069847 17637.03125 120.080833 9875.947266 122.06002 354658.3125 122.068901 19654.664062 123.067917 1636229.875 124.075729 7426397.0 124.094299 62945.007812 124.099617 16812.308594 128.329193 11431.754883 136.075089 67254.367188 137.082962 29404.917969 138.09111 60552.046875 151.098999 119983.953125 152.106964 33693.542969 168.714432 13351.777344 176.142776 25686.048828 190.158585 23011.130859 221.177429 127091.523438 232.205704 199939.828125 235.170593 19709.958984 235.192474 217115.4375 250.118866 17214.523438 250.130051 26168.53125 250.146133 70176.390625 250.161896 188372.734375 250.172943 129490.851562 250.216125 28346770.0 250.259171 180329.203125 250.270081 226616.390625 250.285416 64211.558594 250.300232 40105.390625 250.317627 31722.857422 252.134384 15610.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016356035 PEPMASS=370.233 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C18H31N3O5/c1-2-3-4-5-6-7-8-10-19-14-9-11-21(18(25)20-14)17-16(24)15(23)13(12-22)26-17/h9,11,13,15-17,22-24H,2-8,10,12H2,1H3,(H,19,20,25)/t13-,15-,16-,17-/m1/s1 INCHIAUX=SCKMCKMBNYCYIH-MWQQHZPXSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356035 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356035 SCANS=13008 59.547451 4262.708496 59.947491 1864.637695 65.461952 2316.583984 70.067337 1987.946289 87.45723 2403.974854 92.550034 16531.089844 92.556122 4649.86377 92.705833 2188.510986 104.509697 2365.492432 112.050697 27632.384766 116.107529 3568.618652 117.069862 9968.629883 169.136353 2497.879395 238.140488 8312.385742 238.152405 4378.415527 238.190842 1184589.875 238.240311 8190.482422 244.104584 3019.660156 272.161102 8243.40918 299.357452 2819.450439 331.346039 3006.143311 370.179596 3126.680176 370.246094 57263.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016356036 PEPMASS=490.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C19H32N5O8P/c1-2-3-4-5-6-7-8-9-20-19-22-16-13(17(27)23-19)21-11-24(16)18-15(26)14(25)12(32-18)10-31-33(28,29)30/h11-12,14-15,18,25-26H,2-10H2,1H3,(H2,28,29,30)(H2,20,22,23,27)/t12-,14-,15-,18-/m1/s1 INCHIAUX=NOERPRJYTJRQPP-SCFUHWHPSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356036 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356036 SCANS=13009 61.570969 2472.504639 64.480263 3279.648438 69.54763 12697.895508 69.550987 5292.811035 75.15773 2792.593506 91.001587 3366.729004 92.548813 9556.551758 92.555031 6061.434082 97.028809 68286.570312 106.159714 3582.546387 114.482384 3276.69751 135.030823 8203.605469 137.045547 10880.15918 152.043854 6824.92627 152.056488 271530.46875 152.065842 4571.04834 152.069321 4877.833496 153.040558 30698.378906 255.763229 4000.523682 261.170685 6381.721191 275.958984 4784.512207 275.985626 4371.496582 278.115479 13201.944336 278.13382 34858.5625 278.146637 28157.109375 278.19693 5338569.5 278.24762 29359.287109 278.26059 41936.578125 278.277679 11259.44043 279.180725 57816.65625 280.434204 4896.802734 280.463684 4720.887695 280.751434 3460.367188 387.294708 3476.522217 470.833038 3851.639404 490.203674 23617.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016356037 PEPMASS=512.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C19H32N5O8P/c1-2-3-4-5-6-7-8-9-20-19-22-16-13(17(27)23-19)21-11-24(16)18-15(26)14(25)12(32-18)10-31-33(28,29)30/h11-12,14-15,18,25-26H,2-10H2,1H3,(H2,28,29,30)(H2,20,22,23,27)/t12-,14-,15-,18-/m1/s1 INCHIAUX=NOERPRJYTJRQPP-SCFUHWHPSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356037 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356037 SCANS=13010 56.909328 25086.666016 75.043869 5916.174805 76.047783 2502.544678 77.255753 2700.932129 90.977089 61317.441406 92.552643 20367.212891 94.135811 3167.60498 104.992416 23101.248047 119.010452 134312.953125 119.019028 5998.761719 120.952827 3447.667969 120.966164 176152.0625 120.974991 7741.158691 130.67363 2952.053711 140.286926 3335.453613 141.74205 3160.993896 148.111221 3484.598145 157.490417 3296.755371 158.963715 63838.746094 172.979538 65155.179688 216.987442 4102.19043 226.951141 71469.015625 234.997345 77086.335938 239.904709 3763.029785 240.966553 94054.71875 240.990875 5636.672363 253.008804 4828.52002 278.196564 48643.519531 300.178772 1624920.375 308.888611 3957.007812 341.203918 5127.785645 342.188202 5652.800781 358.953674 3120.679443 376.94104 4354.871094 432.221191 40606.125 480.394897 3410.755371 512.187256 433384.375 END IONS BEGIN IONS TITLE=CCMSLIB00016356038 PEPMASS=278.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Nonanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C14H23N5O/c1-2-3-4-5-6-7-8-9-15-14-18-12-11(13(20)19-14)16-10-17-12/h10H,2-9H2,1H3,(H3,15,16,17,18,19,20) INCHIAUX=OGBAMIWYERHAFD-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:1143 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356038 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356038 SCANS=13011 50.334709 1656.756348 50.954571 1809.706787 56.96405 1898.444946 57.441391 1551.998901 63.209389 1710.380737 64.652458 1644.492432 68.862373 1832.502808 69.070297 2163.526855 79.476677 2080.305176 81.045258 3314.359131 92.551407 2790.062012 107.199059 2295.882324 115.075378 2927.991699 116.106529 2621.203369 118.377167 2103.788086 122.071503 14172.438477 123.079193 49602.175781 124.087067 24466.013672 136.086212 8103.570312 137.08165 7235.241211 137.091583 2359.769531 140.081512 3187.302734 149.059433 16075.991211 150.102325 3977.723389 151.097672 65205.441406 152.056458 61986.941406 152.104294 2277.900635 153.040695 12308.352539 153.113358 33137.960938 154.042908 7175.402344 159.36026 2277.497314 160.07872 9183.657227 162.074066 3086.34375 163.074539 8404.393555 164.117493 2431.269287 166.08844 2976.621826 167.105072 4405.487305 184.206299 2444.910156 185.209091 6283.699707 190.142914 1912.210449 193.143555 2445.303711 194.384918 2020.623291 199.821548 2081.857422 208.079056 2134.236572 237.170624 37603.714844 238.099472 4087.635742 238.173706 3777.289307 249.209152 2536.817383 261.18515 9872.631836 269.142151 6133.703125 277.644562 2090.032715 278.132996 2935.678711 278.196686 403293.375 278.248474 14958.097656 279.181122 10267.660156 286.145874 4302.790039 287.152161 9245.033203 END IONS BEGIN IONS TITLE=CCMSLIB00016356039 PEPMASS=278.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Nonanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C14H23N5O/c1-2-3-4-5-6-7-8-9-15-14-18-12-11(13(20)19-14)16-10-17-12/h10H,2-9H2,1H3,(H3,15,16,17,18,19,20) INCHIAUX=OGBAMIWYERHAFD-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:541 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356039 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356039 SCANS=13012 54.836361 3653.876221 57.07074 6547.276367 58.894032 2648.718018 60.602798 3534.921143 66.30513 3066.440186 66.401413 2919.691895 69.070618 4289.67627 69.548019 9287.739258 71.086143 11374.040039 85.101837 7442.950684 90.076851 3025.69873 91.977699 3430.459473 92.549202 10319.301758 92.555344 6778.824707 101.042191 13740.884766 107.04911 5648.082031 109.051041 4053.819336 110.035393 10028.763672 119.052452 9721.957031 128.045349 24141.162109 131.049057 5878.458984 134.09697 3557.922607 135.029495 21098.912109 135.043854 23351.359375 137.045471 30268.263672 144.174484 11314.108398 145.06424 5783.049805 149.05957 65192.359375 151.048706 4037.278076 152.056473 657186.875 153.040497 137613.453125 153.051056 2338.929932 154.024017 4937.135742 160.078461 9527.251953 161.082062 6278.30957 162.074448 73134.710938 162.094345 175031.359375 162.104904 2718.984131 163.075211 37625.417969 177.090302 6441.208496 179.252991 3542.778564 181.631821 3267.112549 185.208817 9202.708008 232.204956 25226.591797 233.209061 4068.189697 255.127151 4374.057617 260.164612 6121.251465 261.186859 47254.769531 271.827637 3971.250977 278.08078 4765.643066 278.132812 28560.492188 278.196808 3978181.25 278.259186 24106.259766 278.277435 9214.547852 279.180969 100684.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016356040 PEPMASS=278.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_Nonanal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C14H23N5O/c1-2-3-4-5-6-7-8-9-15-14-18-12-11(13(20)19-14)16-10-17-12/h10H,2-9H2,1H3,(H3,15,16,17,18,19,20) INCHIAUX=OGBAMIWYERHAFD-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:878 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356040 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356040 SCANS=13013 52.888241 1728.526978 53.236111 1784.97229 68.40316 1836.601196 72.08123 6532.035645 80.645943 1848.338623 81.045311 11904.844727 83.681534 2461.894287 85.065369 3117.811523 85.777367 1806.72583 92.553726 4863.895996 93.04493 3580.535645 95.316147 1943.412476 98.096367 4061.719238 101.041733 2956.083984 110.071564 13147.081055 116.106949 7847.106934 117.036819 7994.035645 122.07132 53760.871094 123.079178 170578.09375 123.087021 1968.65918 123.092216 3387.51123 124.087257 77111.695312 125.090591 3127.312012 128.045731 2738.779053 133.01387 3777.679199 134.095764 2792.812988 135.046844 6285.024902 136.086853 20439.644531 137.081802 19880.214844 137.092407 3546.115967 140.081635 17131.716797 148.078461 6339.376953 149.059311 9586.398438 150.102432 8800.274414 151.097641 254635.359375 151.107132 4134.093262 152.056503 50477.246094 152.103333 14768.729492 153.040726 11935.470703 153.100388 4579.336426 153.113235 141635.296875 153.125977 5285.987305 154.043076 32067.724609 154.097839 2311.224609 154.116165 7185.11377 160.078659 18405.167969 162.074203 23452.474609 162.092682 11740.189453 162.105286 3225.574951 163.0755 5985.554199 164.118225 3647.660645 165.081665 3290.97876 166.089401 15349.908203 167.105133 20068.832031 170.037048 2571.408691 172.053711 10889.06543 175.452087 2029.351562 177.088913 2607.574951 179.129135 12922.438477 180.112564 4792.966309 180.960297 2126.74292 181.119919 7966.168945 193.144791 5981.485352 194.128281 4089.86377 198.061081 7097.627441 206.128113 4630.738281 211.089569 2301.279297 218.1129 2403.306152 219.136505 6547.261719 223.154205 4119.46582 237.170547 137575.4375 238.100037 10921.507812 238.174423 19436.335938 252.116211 9337.408203 260.164703 4279.916016 261.185181 4141.187012 266.515198 2868.758789 269.1427 16060.544922 270.148834 4028.687256 278.13327 3842.726562 278.196747 367895.46875 278.249176 26868.078125 279.18045 9999.844727 286.144806 12075.195312 287.152679 44826.027344 288.156158 5028.752441 END IONS BEGIN IONS TITLE=CCMSLIB00016356041 PEPMASS=410.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C19H31N5O5/c1-2-3-4-5-6-7-8-9-20-19-22-16-13(17(28)23-19)21-11-24(16)18-15(27)14(26)12(10-25)29-18/h11-12,14-15,18,25-27H,2-10H2,1H3,(H2,20,22,23,28)/t12-,14-,15-,18-/m1/s1 INCHIAUX=LLDBZTUHDKVWIJ-SCFUHWHPSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356041 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356041 SCANS=13014 51.650051 4699.852051 51.65284 4079.199463 53.101181 4794.621094 53.38448 4644.141113 57.071041 10309.542969 69.547798 35892.859375 71.086273 9876.171875 71.30101 5456.262207 73.904861 5056.821289 85.101387 8740.461914 92.548462 5220.121582 97.502136 5532.375 102.259087 5751.693359 103.877907 5409.294922 110.035713 13834.962891 111.816101 6197.70752 128.045105 14896.97168 133.04982 6097.695312 135.029526 35448.183594 137.045761 29926.339844 151.049103 14799.898438 152.056503 660985.25 153.040558 83138.601562 164.106735 12221.013672 181.396011 7070.935059 261.170715 10398.09082 263.166656 11687.803711 278.062561 13877.472656 278.097382 17694.916016 278.11557 37175.023438 278.133667 110917.84375 278.147217 78217.171875 278.197052 15965105.0 278.247711 90388.109375 278.260468 112720.90625 278.278687 38966.375 278.295776 17540.927734 278.313782 13101.012695 279.180756 121948.109375 280.471008 6602.524414 410.156982 14455.272461 410.240265 30060.410156 END IONS BEGIN IONS TITLE=CCMSLIB00016356042 PEPMASS=391.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Thiamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1nc(C)ncc1C[n+]1csc(CCO)c1C INCHI=InChI=1S/C21H35N4OS/c1-4-5-6-7-8-9-10-12-22-21-19(14-23-18(3)24-21)15-25-16-27-20(11-13-26)17(25)2/h14,16,26H,4-13,15H2,1-3H3,(H,22,23,24)/q+1 INCHIAUX=IGECPVCYXVBMAW-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch4_P4_A2.mzML:scan:405 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356042 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356042 SCANS=13015 54.33778 2008.31311 55.054951 6446.296875 59.74609 2555.161133 62.052509 2677.714844 63.614201 2282.296387 69.070518 15428.924805 74.398972 2255.213379 83.08596 12850.291992 90.977051 6682.942383 92.550468 5010.01123 97.44635 2562.225098 104.992561 17043.115234 107.060623 13264.070312 122.07148 24407.064453 123.05574 3266.671387 124.086952 135048.890625 136.086731 222686.640625 136.094681 3710.000977 148.087387 3803.065186 148.112427 7779.355957 149.022827 5331.55957 150.091583 3370.321777 150.102585 10196.623047 160.077957 3403.491699 172.979324 14274.561523 179.128876 8376.959961 186.995041 5662.72168 202.670197 2831.443848 206.543335 2997.130615 208.111557 2905.790771 217.878021 2595.406738 239.093796 2721.665527 240.966263 3144.502686 248.158813 13477.306641 248.211624 1919353.875 248.253876 8675.757812 248.264969 12684.427734 264.045898 2869.99292 269.142517 91419.078125 269.164246 2467.338379 278.829803 2953.926025 301.237823 2828.270264 302.210754 5554.069336 310.214172 3348.240234 342.242676 8293.947266 359.268768 11229.413086 374.268036 7171.931152 391.193359 4828.312012 391.246857 3397.400879 391.296326 10069.765625 END IONS BEGIN IONS TITLE=CCMSLIB00016356043 PEPMASS=258.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCS INCHI=InChI=1S/C15H31NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-17/h11-12,16-17H,2-10,13-15H2,1H3 INCHIAUX=BPEKQUDDWFZHJW-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356043 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356043 SCANS=13016 55.055 10076.293945 57.070728 33144.867188 58.06599 40539.398438 61.011478 9501.825195 64.568443 11714.862305 64.571373 3853.80957 69.070686 37894.195312 70.946732 4478.135742 71.086258 21493.318359 72.081581 5609.518066 75.921028 4024.01123 76.076401 55575.625 78.037827 8479.418945 80.594749 4431.258789 82.798981 5274.936523 83.086082 54777.421875 85.101662 18664.091797 86.060669 5204.667969 90.037712 78446.1875 92.5485 9581.137695 92.554161 9569.279297 97.101532 63790.488281 105.006866 4435.628906 108.839523 4453.003418 111.116982 29358.091797 114.091469 7800.973145 125.132378 8832.591797 131.117981 15198.953125 190.540878 5470.340332 198.220566 24982.970703 199.143509 5456.621582 212.236893 22556.585938 219.343567 4334.970215 222.293747 5029.452637 226.252655 9366.482422 240.268097 152990.59375 258.182251 12489.323242 258.187561 9498.949219 258.224884 512709.96875 258.256622 50406.171875 258.278778 5160545.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356044 PEPMASS=258.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCS INCHI=InChI=1S/C15H31NS/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-14-15-17/h11-12,16-17H,2-10,13-15H2,1H3 INCHIAUX=BPEKQUDDWFZHJW-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:663 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356044 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356044 SCANS=13017 55.05526 2771.30957 57.07066 6177.325684 58.065842 6983.131348 61.011398 5316.477051 64.562897 2280.650146 69.070663 10780.231445 71.086151 3417.793457 76.076187 7793.627441 83.086052 14482.243164 85.101448 2729.812012 90.032059 3858.223145 90.037727 97943.4375 91.241913 2021.475464 92.549507 4898.398438 92.555527 4159.273926 97.101509 15376.53418 111.117043 8452.761719 126.825378 2043.998535 131.118332 3685.231934 165.232025 2347.169189 166.349121 1919.584595 184.313278 1920.461304 192.337723 2280.314453 198.22139 22007.632812 199.144684 2092.531006 212.237717 2854.258301 215.713455 2048.70459 222.365204 2144.179688 225.473618 1931.784668 225.946426 2069.086426 226.253204 3587.879395 240.078903 2183.858398 240.268051 26022.033203 256.353729 2037.015869 258.224731 585607.0 258.246246 6737.644043 258.25769 14064.475586 258.278748 824125.625 258.334747 5380.591797 262.685852 2388.266113 272.395233 2091.238525 END IONS BEGIN IONS TITLE=CCMSLIB00016356045 PEPMASS=302.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_2-tridecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CS)C(=O)O INCHI=InChI=1S/C16H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-15(14-20)16(18)19/h11-12,15,17,20H,2-10,13-14H2,1H3,(H,18,19) INCHIAUX=HYSHYKFXYWGLQT-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:700 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356045 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356045 SCANS=13018 55.055111 70395.117188 57.07077 49184.671875 58.065609 5979.716309 58.44257 5189.347168 58.599831 5263.884277 67.054718 7841.544434 69.07061 204143.4375 70.073792 5092.543945 71.085991 20842.533203 72.077362 8900.006836 72.081467 268455.65625 72.839897 5255.713379 73.078392 12595.095703 73.084793 68670.046875 74.060516 22994.322266 76.021843 18968.029297 76.076157 11709.37207 77.473984 5290.406738 81.070267 7437.311035 83.086098 253472.59375 84.076424 5854.117188 84.081322 127063.625 85.084618 43746.410156 85.101532 21183.517578 86.990532 9882.006836 88.021927 11258.041016 90.055229 13897.920898 92.551491 33610.632812 97.101593 342223.53125 97.107292 5733.693359 102.049232 10498.498047 102.055283 126442.328125 102.072487 8571.016602 102.091614 59751.429688 104.05249 7319.199707 105.000801 32796.238281 111.117073 187541.609375 114.090874 6736.660156 122.0271 323809.9375 123.116592 26807.726562 125.13253 63910.316406 131.117905 8363.862305 134.026901 11093.546875 139.147888 7058.842773 139.59462 6383.333008 144.101685 25596.384766 154.531036 5705.992188 159.111984 14139.887695 198.221207 26080.982422 199.224991 55810.519531 210.677139 5868.050781 224.236664 26602.992188 230.24704 17108.347656 231.251099 70365.554688 242.310501 7013.214355 252.268097 9072.220703 253.27121 116561.046875 256.207397 12567.832031 257.219696 5790.61377 266.263824 23773.826172 270.242462 99651.945312 284.293945 7948.865723 285.297546 401572.9375 302.187958 16051.246094 302.213074 133829.125 302.264679 121818.195312 302.323578 803233.8125 302.35025 12954.087891 END IONS BEGIN IONS TITLE=CCMSLIB00016356046 PEPMASS=255.279 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCN INCHI=InChI=1S/C16H34N2/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17/h11-12,18H,2-10,13-17H2,1H3 INCHIAUX=KFHJTFYZMHVWLE-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356046 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356046 SCANS=13019 50.914391 12893.488281 54.42392 13022.384766 55.055641 99031.273438 56.050751 15944.235352 57.068661 21681.263672 57.071152 69576.703125 58.063419 26347.591797 58.06596 460004.8125 69.070618 262646.875 70.066422 59982.402344 70.849289 12342.713867 71.086861 16271.375 75.092323 189073.890625 76.353577 15891.819336 83.086113 401419.09375 90.27346 13591.087891 92.550209 99186.960938 97.101601 388671.40625 109.076714 32205.246094 111.11705 120158.40625 111.922409 16932.484375 123.569366 14432.325195 126.10247 193426.375 130.065796 47630.851562 137.979202 14644.293945 144.80098 14769.931641 151.81871 16950.404297 210.221283 91577.6875 238.252548 3076660.75 255.279068 7232230.5 271.437744 16479.447266 END IONS BEGIN IONS TITLE=CCMSLIB00016356047 PEPMASS=383.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C21H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-19(20(26)27)16-15-18-25-21(22-2)23-3/h13-14,19,24H,4-12,15-18H2,1-3H3,(H,26,27)(H2,22,23,25)/t19-/m0/s1 INCHIAUX=NSYKNZWLZBWJRD-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356047 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356047 SCANS=13020 53.812801 7098.674805 57.070759 7432.576172 60.660709 6596.370117 64.212761 6408.874512 69.052971 6285.735352 69.070747 20881.802734 70.065773 46434.953125 72.08149 9712.435547 72.28241 8056.728027 77.719093 7009.100586 83.060966 81746.226562 83.086372 26186.027344 84.064217 15790.023438 84.08139 32104.851562 88.03968 42300.023438 88.08744 131922.796875 92.552643 11653.564453 96.068703 70966.554688 97.076469 1144118.75 97.101509 31661.095703 98.073433 50216.414062 98.079613 352493.4375 98.096672 12270.496094 104.450577 7126.121094 109.068581 13491.836914 109.076286 482675.84375 110.072144 31663.617188 110.079483 173844.359375 111.116997 14652.710938 113.071083 9387.220703 115.087349 8645.103516 116.070618 65391.492188 124.086929 227881.75 125.091049 48791.433594 125.094322 57876.054688 126.10347 45443.269531 127.106003 24855.833984 128.070709 24833.845703 136.086853 11079.140625 137.090485 10410.745117 138.102463 79160.1875 139.105652 26487.564453 141.065384 8772.007812 141.102158 9215.341797 142.133957 13350.192383 153.065659 149185.40625 154.048019 8865.956055 154.069733 67792.757812 158.09201 30018.378906 158.118134 8489.495117 158.128616 93469.875 170.091949 16910.859375 182.092743 67727.71875 183.073242 15995.869141 183.095963 44620.390625 186.123581 12042.40332 199.205597 134052.734375 200.208939 217843.546875 202.141052 23249.636719 208.20488 14101.642578 209.208267 23230.185547 210.221436 44323.105469 211.207077 8739.392578 211.224991 107362.6875 248.235123 15370.272461 249.240738 51709.386719 250.252365 10147.5625 252.269211 54909.492188 254.21019 17849.308594 255.212692 30990.134766 293.228455 17112.271484 294.288452 19103.603516 295.273346 9229.56543 296.257294 95210.851562 307.293579 87198.414062 338.276276 51128.546875 338.31485 16179.803711 339.318512 295097.1875 351.284485 77558.210938 365.294647 17848.990234 383.304504 2130449.25 383.437836 79058.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016356048 PEPMASS=383.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C21H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-17-24-19(20(26)27)16-15-18-25-21(22-2)23-3/h13-14,19,24H,4-12,15-18H2,1-3H3,(H,26,27)(H2,22,23,25)/t19-/m0/s1 INCHIAUX=NSYKNZWLZBWJRD-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356048 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356048 SCANS=13021 50.816269 16607.498047 55.055141 37331.566406 57.070759 20364.962891 64.53553 17204.125 68.430878 15252.975586 69.070709 109016.851562 70.062134 24574.003906 70.06588 482266.03125 71.061012 61951.3125 72.08149 169147.9375 73.909363 16494.949219 82.857033 15224.040039 83.086067 182496.28125 84.081383 75266.09375 87.079674 19933.261719 88.087463 1424727.25 88.092957 49793.183594 92.553146 38233.398438 95.832977 34294.207031 97.076393 178975.53125 97.101547 161999.5 98.060799 35414.058594 98.079659 29613.427734 102.12944 18581.160156 109.076431 54047.644531 111.117111 52233.667969 112.087128 75586.242188 112.171753 16432.28125 113.071152 100257.851562 113.304611 19192.439453 114.055023 105883.523438 114.102852 59554.988281 115.086594 99598.125 115.110367 121788.554688 116.06427 13546.282227 116.070763 826739.25 120.589043 17053.740234 124.087486 25327.146484 128.070847 120350.476562 140.118134 38270.542969 141.102158 80967.078125 142.133621 140663.703125 147.100311 31091.634766 152.450378 20942.851562 158.092499 328814.5 158.128601 1192542.25 186.123428 109801.125 187.252197 18054.333984 198.221329 32106.28125 199.206924 21681.544922 200.208496 25191.699219 202.142029 278986.4375 203.149658 23375.089844 245.55867 19211.818359 250.251892 95059.578125 252.242783 17782.03125 252.268082 565781.6875 277.263763 34451.1875 293.260132 26832.634766 294.290253 312471.75 295.273956 103723.867188 296.257904 1142405.375 338.27951 627943.6875 338.318451 41676.515625 339.349854 158762.90625 365.326599 32563.142578 383.235779 62325.53125 383.338043 8482655.0 383.44223 94912.554688 383.613953 19367.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016356049 PEPMASS=383.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C21H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-25(3)21(23-2)24-17-15-16-19(22)20(26)27/h13-14,19H,4-12,15-18,22H2,1-3H3,(H,23,24)(H,26,27)/t19-/m0/s1 INCHIAUX=YWNBBYKNYKKMCR-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356049 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356049 SCANS=13022 53.812801 7098.674805 57.070759 7432.576172 60.660709 6596.370117 64.212761 6408.874512 69.052971 6285.735352 69.070747 20881.802734 70.065773 46434.953125 72.08149 9712.435547 72.28241 8056.728027 77.719093 7009.100586 83.060966 81746.226562 83.086372 26186.027344 84.064217 15790.023438 84.08139 32104.851562 88.03968 42300.023438 88.08744 131922.796875 92.552643 11653.564453 96.068703 70966.554688 97.076469 1144118.75 97.101509 31661.095703 98.073433 50216.414062 98.079613 352493.4375 98.096672 12270.496094 104.450577 7126.121094 109.068581 13491.836914 109.076286 482675.84375 110.072144 31663.617188 110.079483 173844.359375 111.116997 14652.710938 113.071083 9387.220703 115.087349 8645.103516 116.070618 65391.492188 124.086929 227881.75 125.091049 48791.433594 125.094322 57876.054688 126.10347 45443.269531 127.106003 24855.833984 128.070709 24833.845703 136.086853 11079.140625 137.090485 10410.745117 138.102463 79160.1875 139.105652 26487.564453 141.065384 8772.007812 141.102158 9215.341797 142.133957 13350.192383 153.065659 149185.40625 154.048019 8865.956055 154.069733 67792.757812 158.09201 30018.378906 158.118134 8489.495117 158.128616 93469.875 170.091949 16910.859375 182.092743 67727.71875 183.073242 15995.869141 183.095963 44620.390625 186.123581 12042.40332 199.205597 134052.734375 200.208939 217843.546875 202.141052 23249.636719 208.20488 14101.642578 209.208267 23230.185547 210.221436 44323.105469 211.207077 8739.392578 211.224991 107362.6875 248.235123 15370.272461 249.240738 51709.386719 250.252365 10147.5625 252.269211 54909.492188 254.21019 17849.308594 255.212692 30990.134766 293.228455 17112.271484 294.288452 19103.603516 295.273346 9229.56543 296.257294 95210.851562 307.293579 87198.414062 338.276276 51128.546875 338.31485 16179.803711 339.318512 295097.1875 351.284485 77558.210938 365.294647 17848.990234 383.304504 2130449.25 383.437836 79058.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016356050 PEPMASS=383.337 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_2-tridecenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C21H42N4O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-25(3)21(23-2)24-17-15-16-19(22)20(26)27/h13-14,19H,4-12,15-18,22H2,1-3H3,(H,23,24)(H,26,27)/t19-/m0/s1 INCHIAUX=YWNBBYKNYKKMCR-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1100 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356050 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356050 SCANS=13023 50.816269 16607.498047 55.055141 37331.566406 57.070759 20364.962891 64.53553 17204.125 68.430878 15252.975586 69.070709 109016.851562 70.062134 24574.003906 70.06588 482266.03125 71.061012 61951.3125 72.08149 169147.9375 73.909363 16494.949219 82.857033 15224.040039 83.086067 182496.28125 84.081383 75266.09375 87.079674 19933.261719 88.087463 1424727.25 88.092957 49793.183594 92.553146 38233.398438 95.832977 34294.207031 97.076393 178975.53125 97.101547 161999.5 98.060799 35414.058594 98.079659 29613.427734 102.12944 18581.160156 109.076431 54047.644531 111.117111 52233.667969 112.087128 75586.242188 112.171753 16432.28125 113.071152 100257.851562 113.304611 19192.439453 114.055023 105883.523438 114.102852 59554.988281 115.086594 99598.125 115.110367 121788.554688 116.06427 13546.282227 116.070763 826739.25 120.589043 17053.740234 124.087486 25327.146484 128.070847 120350.476562 140.118134 38270.542969 141.102158 80967.078125 142.133621 140663.703125 147.100311 31091.634766 152.450378 20942.851562 158.092499 328814.5 158.128601 1192542.25 186.123428 109801.125 187.252197 18054.333984 198.221329 32106.28125 199.206924 21681.544922 200.208496 25191.699219 202.142029 278986.4375 203.149658 23375.089844 245.55867 19211.818359 250.251892 95059.578125 252.242783 17782.03125 252.268082 565781.6875 277.263763 34451.1875 293.260132 26832.634766 294.290253 312471.75 295.273956 103723.867188 296.257904 1142405.375 338.27951 627943.6875 338.318451 41676.515625 339.349854 158762.90625 365.326599 32563.142578 383.235779 62325.53125 383.338043 8482655.0 383.44223 94912.554688 383.613953 19367.177734 END IONS BEGIN IONS TITLE=CCMSLIB00016356051 PEPMASS=431.257 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C21H38N2O5S/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-17(20(25)26)13-14-19(24)23-18(16-29)21(27)28/h11-12,17-18,22,29H,2-10,13-16H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t17-,18-/m0/s1 INCHIAUX=LZRYGDFWSXHXHM-ROUUACIJSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356051 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356051 SCANS=13024 50.50832 11155.889648 55.055199 81224.914062 57.070789 64070.605469 57.30056 10513.556641 59.090462 12758.879883 61.549461 10406.303711 62.610081 11292.645508 67.074677 10588.214844 68.050056 66879.851562 69.070633 301133.96875 71.086151 41401.113281 72.017967 10603.655273 76.021896 18244.626953 77.557877 14237.799805 79.156021 12560.192383 79.1614 10008.882812 81.670898 11413.658203 83.060791 36987.046875 83.081352 21626.248047 83.086121 330027.25 84.039726 17937.134766 84.044983 657339.0 84.048813 9356.53125 85.101753 38072.488281 86.990479 19407.351562 92.547432 22573.982422 92.552933 60920.742188 95.085678 21873.935547 96.044807 36913.03125 97.10157 413603.5 104.171783 11470.25293 105.000664 49930.921875 111.117073 287687.53125 114.055161 2158372.75 122.027191 223121.109375 125.13269 102124.570312 128.070663 25523.148438 129.065842 442399.90625 130.049866 1607214.875 134.026718 24023.990234 142.031586 62424.671875 142.049805 4620732.5 149.143082 13774.445312 155.081604 23004.742188 156.065506 18788.646484 160.060501 47659.933594 166.937332 13255.935547 170.026901 15521.601562 170.080963 38055.167969 183.785522 11455.358398 184.096497 26969.859375 187.053528 50577.472656 188.037292 98545.171875 196.207214 19549.550781 198.112518 18360.775391 199.071503 28067.830078 199.205231 62941.542969 212.127838 35020.003906 213.167099 53775.449219 215.047806 14998.353516 226.143204 27124.494141 233.058746 101218.84375 234.042282 105786.34375 240.160538 20974.583984 251.069214 94064.382812 256.20932 39636.867188 257.192932 43403.34375 264.2323 91088.90625 268.189941 21644.181641 282.242523 20369.710938 303.198608 39732.65625 308.220551 41161.226562 310.162262 61211.363281 310.237183 9482377.0 310.294403 39518.945312 310.31189 64908.304688 310.333771 26981.863281 314.214691 18679.699219 342.208099 45823.6875 385.251312 654736.25 388.122467 13536.236328 403.264404 19920.203125 431.256989 3943744.25 431.356171 133440.609375 440.432495 14533.186523 445.971954 13306.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016356052 PEPMASS=360.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C19H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-16(14-21)18(24)19(25)17(23)15-22/h11-12,14,16-20,22-25H,2-10,13,15H2,1H3/t16-,17+,18+,19+/m0/s1 INCHIAUX=PYNPAJVOBUSIQT-WJFTUGDTSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356052 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356052 SCANS=13025 53.270451 1866.125 55.054932 8542.276367 57.070728 4313.774902 59.915501 1672.125122 69.070717 21435.916016 70.065697 2759.779053 72.044907 5250.706543 73.651497 1801.898682 83.086067 28357.755859 84.04493 5039.615234 92.552628 4208.82959 97.076187 2632.594971 97.101624 23052.255859 102.445183 2227.083496 105.614082 2399.572021 107.247162 2239.793213 109.076286 3098.543457 111.117081 8030.4375 111.955727 2040.549194 126.054314 2498.270508 129.066116 3722.104492 144.065369 8442.205078 160.059814 3188.887207 162.075806 22179.6875 174.075653 9587.867188 208.205215 5739.494141 210.22197 7902.572754 216.123596 2691.782471 222.221161 13217.823242 228.648651 2818.69873 234.221207 4057.071533 238.216339 10424.366211 240.23201 10167.989258 252.231171 17965.113281 260.647766 3540.282959 264.231506 7272.953613 267.14621 2318.806396 276.232819 6237.92041 278.248199 3092.480225 294.243164 3155.285645 306.241241 14820.949219 324.253143 28040.152344 342.263367 454829.375 343.757141 3108.655762 359.766937 6451.960938 360.272675 68331.3125 360.7742 14648.668945 END IONS BEGIN IONS TITLE=CCMSLIB00016356053 PEPMASS=488.278 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_2-tridecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C23H41N3O6S/c1-2-3-4-5-6-7-8-9-10-11-12-15-24-18(23(31)32)13-14-20(27)26-19(17-33)22(30)25-16-21(28)29/h11-12,18-19,24,33H,2-10,13-17H2,1H3,(H,25,30)(H,26,27)(H,28,29)(H,31,32) INCHIAUX=OXMHBZSJKZTSGQ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356053 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356053 SCANS=13026 53.703831 6931.552734 54.25293 20331.105469 54.650021 6735.218262 54.779289 6326.381836 55.055191 9002.915039 55.6768 6864.824707 57.070679 15193.12793 64.124557 8937.157227 68.050217 27279.285156 69.067886 6743.370117 69.070763 56014.035156 74.024963 7608.389648 76.022087 27698.654297 77.55809 12448.035156 79.435257 7162.723633 80.32901 7103.264648 83.085968 54867.851562 84.039787 12699.764648 84.044937 307397.375 85.101631 8996.733398 92.548866 21773.304688 92.554916 13417.509766 92.89576 7707.752441 96.044991 13402.414062 97.101692 57954.78125 97.398483 8331.568359 111.117088 31521.128906 114.055183 1024849.1875 116.016457 20687.865234 125.132881 12277.883789 130.049866 744602.4375 133.060669 8521.182617 142.049789 2347843.75 144.011246 29649.181641 145.060318 8879.972656 153.06543 16478.048828 155.081589 19556.115234 156.064926 11110.81543 160.060104 26069.683594 162.021545 100216.203125 170.081131 26119.453125 179.04805 101043.046875 199.071182 54098.429688 212.127975 10427.272461 213.16716 28515.927734 226.144699 14002.171875 231.042465 22618.455078 233.05925 19298.060547 240.159821 14780.602539 245.058197 11375.333008 249.603989 8315.414062 256.20932 25138.392578 264.231201 11133.725586 290.250366 69623.5625 291.063843 10672.672852 308.221924 17677.757812 310.164032 45696.171875 310.237122 5716227.0 342.209961 39468.25 367.240143 13341.981445 385.251801 237118.3125 413.245331 69314.867188 461.269806 12388.833008 471.25058 35670.09375 488.278015 425250.84375 488.490753 12538.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016356054 PEPMASS=316.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(13-15-21)17(19)20/h11-12,16,18,21H,2-10,13-15H2,1H3,(H,19,20)/t16-/m0/s1 INCHIAUX=VCRPFAWNGLZQBP-INIZCTEOSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356054 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356054 SCANS=13027 53.917542 45108.214844 54.811199 50899.203125 55.05513 544914.3125 56.05022 225751.953125 56.551029 51514.847656 57.070671 321608.625 58.480598 51541.816406 61.011299 82555.28125 62.83511 52382.875 67.652077 51298.246094 69.067253 102022.085938 69.070633 1395088.0 70.065712 135686.234375 71.086197 186172.484375 73.011391 333248.75 75.026932 162751.015625 79.056717 58353.699219 81.070267 176806.296875 83.081337 121103.609375 83.086113 1834919.25 85.10154 153492.6875 87.026718 266567.4375 88.021843 237245.359375 88.039742 209442.125 88.07608 276598.75 90.03212 119541.734375 90.037697 3128354.0 90.042343 51720.636719 92.547722 155700.0625 92.554031 335309.5625 95.086067 311736.375 96.602798 77084.132812 97.095596 114011.398438 97.101547 1962745.625 98.060478 161463.109375 99.026253 83923.757812 100.039917 111927.1875 102.037628 955164.875 102.055237 410871.46875 104.053101 110452.0 104.070908 84617.164062 109.101173 141473.84375 111.117073 829875.875 113.04229 117542.03125 116.070793 1096396.125 118.032173 1115538.75 119.016144 85552.90625 123.116867 84472.984375 125.132431 165215.75 130.068512 81431.726562 134.026962 720401.6875 136.02565 76611.960938 136.042542 3244059.0 136.053085 122062.140625 144.083572 117170.40625 148.042526 1364713.625 150.363617 61831.296875 158.099426 89006.757812 198.221252 1183923.75 210.220978 86138.296875 224.236267 459579.75 227.182556 216713.390625 229.198364 1740494.875 234.398636 72351.5 236.236328 148320.109375 238.252396 218680.125 253.197998 430955.96875 256.2258 68033.351562 256.263458 246759.4375 270.201172 77217.601562 270.224487 5368867.0 284.257812 740473.5 297.644684 77243.875 298.218811 662554.0 299.204285 493004.65625 316.230011 19511310.0 316.283539 2142620.75 331.743103 64320.414062 332.442474 70678.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016356055 PEPMASS=316.23 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C17H33NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-14-18-16(13-15-21)17(19)20/h11-12,16,18,21H,2-10,13-15H2,1H3,(H,19,20)/t16-/m0/s1 INCHIAUX=VCRPFAWNGLZQBP-INIZCTEOSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:752 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356055 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356055 SCANS=13028 53.036079 8532.272461 55.055019 34284.511719 56.28709 8920.014648 57.070511 29072.808594 59.7705 8625.666016 60.56813 8635.787109 61.011539 16635.363281 62.483219 9649.646484 63.17094 8221.044922 69.070602 99186.890625 75.466011 9751.65332 79.056343 15325.99707 81.070686 11837.043945 83.086166 133599.109375 88.021851 18126.876953 88.03978 93490.734375 90.037666 179056.265625 92.549599 25597.226562 92.554977 18515.617188 95.085861 10967.362305 97.101669 144411.921875 99.59124 10419.328125 100.039581 33631.875 102.037598 385038.4375 102.055092 22148.693359 104.053253 16314.671875 111.117378 60816.914062 116.070831 25737.236328 118.032288 66750.640625 118.06852 14361.025391 120.04805 15615.798828 125.131912 12436.749023 130.032089 14862.103516 134.026703 32976.015625 136.042557 216939.5625 141.780518 10113.339844 148.030609 18736.140625 148.042526 466958.0625 152.038437 9504.631836 197.735855 11026.083008 198.22139 77749.742188 201.845032 12534.713867 227.18306 28099.623047 229.198578 96192.609375 236.238251 9896.123047 253.197449 16414.130859 270.224579 518826.34375 279.42572 11064.467773 284.257935 14792.521484 292.517273 11325.516602 298.21991 43080.066406 299.202728 18533.658203 316.230194 3288047.5 316.289459 36518.875 316.339478 48190.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016356056 PEPMASS=306.29 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C19H35N3/c1-3-4-5-6-7-8-9-10-11-12-13-15-22(2)16-14-19-17-20-18-21-19/h12-13,17-18H,3-11,14-16H2,1-2H3,(H,20,21) INCHIAUX=CCKJHNANHQGGJV-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356056 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356056 SCANS=13029 55.05513 33401.679688 69.070663 138821.671875 69.360283 14071.069336 72.291779 14181.773438 76.571739 23880.886719 77.022339 22595.599609 83.08609 153598.484375 92.553871 60231.195312 97.076477 1450382.625 97.081886 15328.728516 97.083153 16593.507812 97.101471 76753.835938 109.076309 2111313.0 109.081947 39412.058594 111.117203 19684.177734 124.087013 531652.75 126.102661 1776026.25 126.110207 17365.173828 138.102524 225819.5625 149.106705 34993.683594 178.077209 16123.470703 178.901428 17051.46875 210.221313 97247.5 289.262909 288736.3125 304.273071 32386.050781 306.216034 61220.773438 306.289948 9936149.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356057 PEPMASS=350.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H35N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23(18)2/h12-13,16-17,19,22H,3-11,14-15H2,1-2H3,(H,24,25)/t19-/m0/s1 INCHIAUX=XGJFUDAPKRZKGZ-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356057 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356057 SCANS=13030 50.155281 6397.225098 50.301418 5730.34082 55.055019 6803.902344 66.698669 6142.658203 67.524101 6925.392578 69.007179 7904.160156 69.070824 16353.55957 69.085121 6183.750977 70.983162 6260.299316 72.270126 7576.071289 75.436752 6895.557617 83.061096 37713.558594 83.085991 22190.007812 84.081444 9665.163086 88.039688 28912.634766 92.033333 11032.902344 92.552917 32792.035156 95.060699 7874.36084 96.062317 12228.75293 96.068657 346103.90625 97.076477 215336.90625 97.101517 23832.277344 102.037567 31502.066406 103.040962 9239.106445 104.033333 74287.40625 109.068687 18913.583984 109.076317 506321.1875 109.084084 16297.980469 110.06469 13240.391602 110.071587 162539.359375 111.116783 11195.455078 114.526939 8126.996094 124.087044 1116164.875 125.070824 23198.507812 125.094788 452864.21875 126.102913 36992.390625 132.080536 10996.03418 134.096481 20112.095703 138.038651 10660.905273 138.103302 9433.047852 141.065506 14790.297852 148.042786 34867.429688 149.045807 23799.976562 150.038193 140657.671875 150.048538 16593.902344 152.118027 159407.375 153.065659 141596.0625 168.384445 8102.65332 170.09317 12627.103516 210.221893 10287.597656 220.205475 13897.996094 254.248077 11393.770508 254.283295 14833.791016 272.220642 18093.152344 287.298126 7797.302246 289.264221 15152.032227 300.270599 13751.709961 306.259674 9957.733398 306.289917 686024.0 318.228363 116887.179688 318.291626 19345.625 332.27301 10751.630859 350.280823 1894848.5 350.353729 63043.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016356058 PEPMASS=350.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H35N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23(18)2/h12-13,16-17,19,22H,3-11,14-15H2,1-2H3,(H,24,25)/t19-/m0/s1 INCHIAUX=XGJFUDAPKRZKGZ-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356058 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356058 SCANS=13031 66.296112 2516.483643 75.314346 2133.643555 83.061073 24526.578125 83.086014 3337.967285 87.568916 3427.014648 89.060364 2808.055176 92.552116 6613.770508 95.061043 4338.855957 96.062363 4030.338135 96.068642 149883.46875 97.070213 3985.854492 97.076462 90849.65625 97.101692 4881.23877 109.068512 5444.456543 109.076286 215763.671875 110.071579 81402.9375 110.083366 3288.601318 123.056824 3243.953857 124.087013 606114.0 125.07103 11488.541992 125.085533 6487.770508 125.094803 132564.53125 126.102577 14232.459961 141.065536 5769.700684 143.497803 3402.199219 150.038681 10608.761719 151.096436 8263.688477 153.065689 74923.804688 170.091644 3951.401611 210.222244 4427.354492 220.205902 5393.479492 260.222778 3379.163574 289.264313 4251.21875 304.274658 8701.080078 306.289825 347776.25 318.229919 5826.873047 332.272003 10918.485352 350.191376 6941.543945 350.279846 1035076.3125 350.394287 4198.706543 END IONS BEGIN IONS TITLE=CCMSLIB00016356059 PEPMASS=350.28 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C20H35N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-22-19(20(24)25)15-18-16-21-17-23(18)2/h12-13,16-17,19,22H,3-11,14-15H2,1-2H3,(H,24,25)/t19-/m0/s1 INCHIAUX=XGJFUDAPKRZKGZ-IBGZPJMESA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356059 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356059 SCANS=13032 54.76675 2250.001221 63.8298 2236.375977 66.566063 2069.557129 69.070534 2716.341553 83.060898 5139.980957 83.086166 2674.378174 84.081306 3106.324463 89.060059 4300.618164 92.547867 3879.962158 92.554207 10842.355469 96.068626 49291.683594 96.074379 3500.223145 97.076439 33693.335938 97.101547 5239.476074 100.039597 2236.627441 101.13282 2652.751709 109.076302 75483.71875 110.07151 24731.316406 124.086998 207779.734375 125.094749 40798.003906 126.102493 5409.091797 141.065399 3518.981445 150.038544 7271.351562 151.096771 7796.632324 153.06575 26108.421875 163.5168 2283.477295 210.220886 4154.453613 214.169037 3578.470459 235.639313 2264.649658 242.201447 3477.042969 245.213104 3091.281006 273.243866 3455.424316 277.26474 2506.505371 282.194153 2826.488525 291.197723 2534.877686 304.273285 16876.332031 305.216309 8887.442383 306.254242 4500.167969 306.289886 113130.945312 318.227478 2916.14917 323.477966 2435.024658 332.280029 2565.40625 350.279846 323108.125 365.656769 2530.137207 END IONS BEGIN IONS TITLE=CCMSLIB00016356060 PEPMASS=272.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCSC INCHI=InChI=1S/C16H33NS/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15-16-18-2/h12-13,17H,3-11,14-16H2,1-2H3 INCHIAUX=ZUGIJWWMWMUFJO-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:307 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356060 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356060 SCANS=13033 51.340832 5192.825195 55.055149 26742.128906 57.070808 17431.087891 58.009201 5035.131836 69.070633 69563.804688 71.086304 6578.27832 74.600273 5788.17041 75.027008 1410664.5 79.963219 5705.566406 83.086189 79872.96875 85.211128 5813.890137 90.037918 16140.036133 92.053391 34720.269531 92.551804 39608.304688 97.101624 85250.695312 98.589333 5631.041016 104.053177 45109.839844 111.117264 25964.289062 116.909241 4820.869629 144.41008 5557.045898 150.284439 6594.041992 209.78186 6225.137695 212.236099 12060.040039 224.236725 11949.852539 272.240234 869750.4375 272.293335 44169.667969 282.306091 7157.714844 END IONS BEGIN IONS TITLE=CCMSLIB00016356061 PEPMASS=311.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-tridecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCCNC(C)=O INCHI=InChI=1S/C19H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18-21-19(2)22/h12-13,20H,3-11,14-18H2,1-2H3,(H,21,22) INCHIAUX=JTTWIWDJABVVIZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356061 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356061 SCANS=13034 55.0527 11300.652344 55.055141 137245.109375 57.0686 6917.110352 57.070801 80725.34375 60.045078 14347.887695 62.25634 6442.528809 67.055237 8180.831055 67.972473 6237.450195 69.066788 10076.461914 69.070602 356416.96875 70.065842 70258.929688 71.086304 18762.445312 72.041992 7763.213379 72.045067 265137.0625 72.049156 12250.269531 72.08149 588743.375 72.085663 15054.171875 73.333092 8042.210449 77.824654 22203.824219 77.828621 6900.193359 83.082153 7718.567871 83.086067 458994.71875 84.081268 106097.335938 84.08934 11490.008789 85.08474 12309.353516 85.101768 14901.581055 91.639343 7480.748047 92.549553 26457.255859 95.08593 9050.74707 97.076508 13596.206055 97.101562 362378.96875 98.079803 22044.572266 98.105186 8248.366211 99.082962 16687.789062 111.117203 80874.046875 112.076027 83213.0 114.06086 9516.710938 114.070374 18915.966797 114.074928 54477.4375 114.078331 47956.632812 114.091537 7201189.5 114.104851 36323.136719 114.108147 49219.996094 114.126701 10065.90625 125.13224 14492.557617 130.086105 52961.324219 131.09053 27986.876953 131.117813 2821188.75 143.117691 153360.90625 198.22052 9183.791016 252.268234 191969.453125 262.035156 9180.801758 265.271759 16128.306641 266.282318 11078.698242 294.279938 24352.259766 297.165802 7470.580566 311.187317 15875.254883 311.229553 72841.007812 311.246216 35765.5 311.305054 10765714.0 311.380249 64430.742188 312.286865 11645.116211 END IONS BEGIN IONS TITLE=CCMSLIB00016356062 PEPMASS=311.305 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_2-tridecenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCCNC(C)=O INCHI=InChI=1S/C19H38N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-17-14-15-18-21-19(2)22/h12-13,20H,3-11,14-18H2,1-2H3,(H,21,22) INCHIAUX=JTTWIWDJABVVIZ-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356062 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356062 SCANS=13035 55.05518 112899.632812 56.89912 10931.428711 57.070728 47229.375 58.556389 12178.115234 64.512993 12702.419922 69.070587 225224.921875 70.06575 39977.582031 71.086197 15285.658203 72.045036 149338.578125 72.081497 371225.375 77.825203 13170.567383 83.086128 263373.71875 84.081367 57508.847656 89.999207 13148.263672 92.548561 27169.308594 92.554642 26787.566406 97.101646 213628.859375 111.117241 65089.847656 112.076157 63359.585938 114.075104 35336.507812 114.091568 4721629.0 130.086182 22307.933594 131.117859 1876172.875 143.117844 112832.882812 208.309845 14273.428711 252.267944 130769.132812 294.279236 15732.677734 311.305115 7222780.5 311.379608 41852.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016356063 PEPMASS=256.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCO INCHI=InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18/h11-12,17-18H,2-10,13-16H2,1H3 INCHIAUX=PJNZVRISGHNJHK-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356063 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356063 SCANS=13036 51.16124 21357.787109 55.05307 24049.164062 55.055099 255317.203125 57.070709 188500.75 58.06591 194409.171875 65.427208 27994.71875 69.066788 32646.642578 69.070618 802737.4375 71.086182 49335.046875 74.060638 117374.21875 76.076347 1305675.125 83.086113 947791.25 83.091087 52918.65625 85.101463 37969.507812 88.076233 206366.328125 91.69487 24446.023438 92.553413 94736.03125 94.458817 24936.251953 97.101578 852367.5 111.117043 283728.8125 125.132347 45731.355469 135.396408 31125.464844 161.799149 25342.580078 233.831985 26478.488281 256.208282 114336.0 256.216278 79158.03125 256.26297 10614769.0 256.318237 76795.59375 275.469055 29578.601562 END IONS BEGIN IONS TITLE=CCMSLIB00016356064 PEPMASS=256.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_2-tridecenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCO INCHI=InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-15-13-16-18/h11-12,17-18H,2-10,13-16H2,1H3 INCHIAUX=PJNZVRISGHNJHK-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:624 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356064 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356064 SCANS=13037 52.99638 1515.901855 55.05513 10215.78125 55.775051 1590.739136 56.050308 1463.249512 57.07053 7064.927246 58.063492 1880.293823 58.065971 23347.503906 61.688251 1723.687012 69.067261 2341.472168 69.070633 33193.140625 70.905327 1722.020142 71.085953 3369.390625 73.315811 1743.201782 74.06073 4871.671387 76.072113 3544.302246 76.07634 59914.910156 83.081467 2728.435303 83.086128 42973.734375 88.022141 2707.003662 88.076332 10073.741211 97.101601 40635.359375 111.117058 14214.004883 120.048027 3537.822021 126.102951 3599.975342 135.119064 1818.366089 178.232773 1970.969727 199.205276 2554.342529 212.237488 2232.318115 213.166077 13997.444336 224.236893 10505.288086 256.144531 4043.288818 256.208038 20770.121094 256.263031 449900.75 256.300598 1666.610596 256.306335 3714.809326 END IONS BEGIN IONS TITLE=CCMSLIB00016356065 PEPMASS=269.295 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_2-tridecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCC=CCNCCCCN INCHI=InChI=1S/C17H36N2/c1-2-3-4-5-6-7-8-9-10-11-13-16-19-17-14-12-15-18/h11,13,19H,2-10,12,14-18H2,1H3 INCHIAUX=RNQBSXYDWBAHHY-UHFFFAOYSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:1304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356065 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356065 SCANS=13038 55.055149 37799.25 59.632389 14062.182617 69.070534 100217.617188 70.065887 310208.375 70.069656 26612.869141 72.081497 2693224.75 83.086067 163626.71875 84.081367 89280.375 92.547821 30826.785156 92.554031 69531.242188 96.656013 16181.352539 97.101532 123759.367188 103.839943 17160.880859 108.627319 18267.642578 111.117073 28213.005859 133.020081 15522.924805 146.58757 18237.291016 164.208694 20901.679688 187.167328 16177.804688 198.221695 35057.839844 205.451447 19201.849609 252.268158 3971140.25 269.264557 42029.238281 269.294708 2137233.0 269.674011 30666.013672 END IONS BEGIN IONS TITLE=CCMSLIB00016356066 PEPMASS=342.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC=CCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-18(19(21)22)17-23-16-4-2/h4,13-14,18,20H,2-3,5-12,15-17H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=DCODEEASLRUEFF-SFHVURJKSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356066 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356066 SCANS=13039 55.05513 61004.195312 57.070648 30140.287109 64.204063 9194.094727 69.067177 15077.791016 69.070641 188452.3125 71.086014 20202.146484 73.007263 11961.014648 73.011322 217159.390625 83.086113 190885.171875 84.081337 178012.171875 85.101761 12215.90918 85.912872 11007.248047 88.039757 10668.573242 92.548523 49171.8125 92.555153 36355.0625 96.081207 398122.8125 96.087517 9989.336914 97.101593 212766.328125 98.096939 72646.59375 104.797546 11389.770508 105.256721 11284.608398 111.117111 87044.984375 114.091553 878544.5625 114.099823 12858.196289 125.132347 25744.185547 130.086227 204594.296875 142.086151 1935514.25 145.031631 1058229.25 145.043671 19608.076172 162.058044 130010.1875 198.221436 52749.929688 264.268188 811443.0625 274.141724 12315.282227 280.616699 12293.893555 282.279633 27905.898438 292.263855 12935.803711 296.294281 517341.0 310.273468 1001551.0625 342.250366 114696.085938 342.299652 3479818.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356067 PEPMASS=342.246 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_2-tridecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC=CCCCCCCCCCC)C(=O)O INCHI=InChI=1S/C19H35NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-18(19(21)22)17-23-16-4-2/h4,13-14,18,20H,2-3,5-12,15-17H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=DCODEEASLRUEFF-SFHVURJKSA-N PUBMED=2-tridecenal_Amine_batch5_P5_D1.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356067 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356067 SCANS=13040 55.05513 119781.429688 57.07053 75391.445312 67.055229 29933.011719 69.070633 355464.125 71.086273 33130.125 73.011337 458612.8125 75.918549 18077.710938 81.07074 24282.992188 82.017273 21887.080078 83.081337 33471.324219 83.08606 447385.25 83.854988 18261.566406 84.081306 452174.71875 85.101463 24439.675781 85.573647 29947.789062 95.060677 73028.4375 96.074966 32980.96875 96.081169 1054501.375 96.08593 20452.689453 96.087502 24910.337891 97.101517 481600.375 97.946548 19328.59375 98.096771 214106.578125 100.820358 21225.517578 111.11689 165654.21875 114.091522 2291026.25 114.097527 43748.386719 124.618202 21664.527344 125.131851 24490.398438 130.086166 512255.21875 131.037125 165184.3125 142.086105 4751597.5 143.03688 350603.0 145.019592 47768.25 145.031616 2028706.0 162.057953 269226.1875 198.221161 121233.890625 245.146561 21678.107422 245.906586 25362.921875 246.821594 23896.056641 264.268097 2050642.125 282.279083 59952.152344 292.263733 51688.199219 296.259247 39527.601562 296.268829 20488.5625 296.294128 1293752.125 310.273376 2506880.75 327.228699 22344.939453 342.265167 694400.0625 342.299957 8158229.0 343.333069 44362.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016356068 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H25NO3/c1-2-3-5-11-15(19)12-8-13-18-16(17(20)21)14-9-6-4-7-10-14/h4,6-10,12,15-16,18-19H,2-3,5,11,13H2,1H3,(H,20,21)/b12-8+ INCHIAUX=VTXRXHUJBDASRO-XYOKQWHBSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356068 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356068 SCANS=13041 51.251511 1750.122681 55.054871 9306.644531 55.231071 1775.698364 56.050171 2049.437256 56.627338 1760.487305 57.070641 3801.141357 59.452229 1874.072144 59.878849 1737.914307 67.046547 1883.624878 67.054901 4134.033203 69.070641 55428.742188 71.049683 3943.183594 71.086304 13576.826172 74.060417 2634.016357 79.05481 5168.065918 81.033989 5546.727051 81.070396 13814.143555 82.065437 7280.908691 83.086113 37201.566406 88.039619 5422.406738 91.054672 3081.547363 91.295029 2107.058105 92.552147 15044.543945 93.070061 6890.134277 95.06089 2524.092773 95.085983 19746.160156 97.101402 4796.915039 99.081123 12404.839844 102.037064 2298.805176 102.055107 3665.107666 105.070183 42152.328125 106.065231 10642.266602 107.049423 10957.595703 109.076317 4084.717285 120.055313 2650.512695 120.065224 9008.979492 121.065422 2646.980225 121.101196 15569.570312 122.060059 7305.346191 122.096573 69964.476562 122.109352 3285.205322 123.116783 5028.737305 127.111572 11286.543945 132.044174 15051.208008 132.06601 11230.324219 133.599472 2362.535156 135.043976 80091.59375 137.059158 6489.644531 138.127213 2826.723145 139.111542 12435.541016 139.135315 39095.980469 140.143188 33086.4375 141.127365 16156.529297 144.080521 15021.365234 149.106949 6173.097168 150.054886 189992.109375 151.062393 3987.392578 152.070557 18263.927734 155.085571 3187.350098 156.173843 3260.572021 161.058502 4246.554199 162.055283 9762.265625 163.062119 10255.491211 164.070663 2672.50293 165.987717 2089.001709 170.153564 4845.562012 171.112778 4849.003906 171.137207 22961.960938 173.059174 2725.125488 198.148438 6333.851562 202.096725 6316.591309 204.076279 17208.572266 211.14888 3023.339355 212.575562 2352.68457 214.161835 3321.09375 218.494598 2234.743408 228.14888 12010.871094 228.174133 26804.953125 242.172943 4528.98584 245.151825 5317.300781 246.184341 7537.627441 254.221588 7824.276367 256.169617 3279.696289 259.167877 5261.299805 260.175537 47842.386719 260.20166 5176.364258 262.154694 3896.842041 264.195221 6270.100586 274.179871 124691.976562 274.210205 4467.646484 292.189667 632133.4375 292.296936 3299.146484 END IONS BEGIN IONS TITLE=CCMSLIB00016356069 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H25NO3/c1-2-3-5-11-15(19)12-8-13-18-16(17(20)21)14-9-6-4-7-10-14/h4,6-10,12,15-16,18-19H,2-3,5,11,13H2,1H3,(H,20,21)/b12-8+ INCHIAUX=VTXRXHUJBDASRO-XYOKQWHBSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356069 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356069 SCANS=13042 55.055119 10248.591797 56.050259 15242.102539 57.034039 3808.200195 57.058201 6584.88623 67.055023 22870.681641 68.544243 2641.696533 69.070587 25256.601562 70.065758 4822.351074 71.049767 6783.570801 71.073624 3784.098389 71.086258 135090.34375 71.089783 1995.732544 74.060753 12517.848633 77.039162 2754.793945 79.054817 24007.753906 80.056587 2263.529297 81.066032 4720.946777 81.070534 63781.082031 82.065727 79089.328125 83.086113 18912.605469 84.081223 2621.843506 85.089073 10635.053711 86.060532 13380.875 88.040123 12776.930664 88.076233 4311.391602 89.060303 3774.638916 91.054764 18550.166016 93.070381 7403.808105 95.049522 7071.726074 95.085953 14449.294922 96.081299 17060.302734 97.101501 11924.397461 99.074211 5031.196777 99.080856 136698.984375 99.085983 2209.771729 102.037514 3402.683594 102.05542 19085.478516 104.04995 4957.729492 104.0709 3663.795654 105.070038 4821.885742 106.06546 125819.414062 106.072678 6359.40625 107.049477 87179.6875 107.085823 3763.883057 110.096558 9482.326172 114.055252 5046.972656 115.054001 2663.884521 117.070183 14368.699219 118.032272 3641.851807 118.065041 5557.120117 120.065666 62682.976562 121.101479 4650.816406 122.109192 40299.410156 123.044296 3580.094971 123.11692 39192.652344 124.112259 5473.40332 126.127571 8798.775391 129.069687 22826.46875 130.065399 5925.158691 131.085373 11002.119141 132.06543 80167.96875 133.031494 3196.50415 135.043991 731055.875 136.042572 6586.92041 137.059372 10024.973633 138.127487 32227.070312 139.111877 11606.18457 139.135406 324876.875 140.143204 292386.5625 141.069733 10692.410156 141.127289 98084.71875 143.085358 13883.530273 144.0811 15675.145508 149.059738 3403.199707 150.054947 49351.289062 151.062698 8568.222656 152.058075 5661.273926 152.070526 148712.171875 152.080536 3208.478271 152.143036 4746.97998 153.05545 4305.947754 155.085022 15612.954102 155.142975 4665.477051 156.13768 6463.06543 157.101776 3379.383301 157.122009 4766.336426 158.096176 10009.262695 159.080719 5265.772461 161.059555 55763.808594 162.055054 18946.853516 163.062607 151247.09375 163.073105 4429.037109 164.070557 18338.451172 169.100754 8337.679688 170.153473 8784.287109 172.075531 15054.737305 173.059555 40013.273438 173.153305 8677.007812 175.074951 9481.712891 176.070206 21921.443359 180.136887 3586.180664 180.174011 4517.263184 185.132004 18316.355469 187.07489 7832.667969 190.085663 9106.222656 196.16951 6100.713867 198.148697 42022.605469 201.090652 6423.01709 211.147446 32173.675781 213.164001 3275.688721 228.174515 178297.640625 228.19458 8140.164551 229.158783 6928.967285 239.143433 5514.312988 242.174637 37425.929688 242.747604 2808.591309 245.152771 9153.149414 246.150864 3537.113525 246.184402 17948.916016 246.206451 9864.231445 256.169067 31635.947266 256.192535 4807.059082 257.153595 42888.242188 260.184174 5811.213379 264.162292 7319.9375 274.116547 4777.67334 274.179535 936564.125 274.241425 7133.641113 275.164062 26836.275391 292.15686 11443.087891 292.189392 235376.9375 292.212616 177428.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016356070 PEPMASS=292.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H25NO3/c1-2-3-5-11-15(19)12-8-13-18-16(17(20)21)14-9-6-4-7-10-14/h4,6-10,12,15-16,18-19H,2-3,5,11,13H2,1H3,(H,20,21)/b12-8+ INCHIAUX=VTXRXHUJBDASRO-XYOKQWHBSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:925 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356070 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356070 SCANS=13043 55.055 4740.092773 56.490139 1662.31958 57.070511 2230.133301 57.469028 1635.220703 59.062641 1781.923096 67.165123 1552.768188 69.070641 31112.039062 71.086098 5175.262207 81.034073 5305.729004 81.070099 3349.219971 83.086098 22679.613281 88.039818 15964.269531 92.54863 4703.730469 92.554657 3358.004883 99.080582 6089.075684 104.053093 17148.695312 105.070061 4702.663086 106.064842 2723.348389 106.513519 2126.952148 114.054527 2911.29248 120.055321 3872.142578 120.13398 2716.554199 121.065063 2112.332275 122.059547 2492.604736 122.096199 5924.575684 135.043808 12304.15918 137.05867 3904.251221 139.135086 4642.839844 140.142853 4533.740723 141.127396 5435.724609 150.056625 77237.523438 156.174973 2906.3479 161.05896 4178.584961 162.057663 16062.203125 163.063126 11558.289062 164.069839 3439.82959 173.059158 2954.924072 220.409897 2081.935547 228.175552 11074.568359 246.186142 5648.579102 274.147308 6869.725586 274.181854 72718.921875 275.163239 2563.916992 292.157501 25943.865234 292.191071 326730.0625 292.223907 12739.887695 292.259521 4772.969727 END IONS BEGIN IONS TITLE=CCMSLIB00016356071 PEPMASS=331.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C20H30N2O2/c1-3-4-5-7-17(23)8-6-12-21-13-11-16-15-22-20-10-9-18(24-2)14-19(16)20/h6,8-10,14-15,17,21-23H,3-5,7,11-13H2,1-2H3/b8-6+ INCHIAUX=GNQKPDAASRXJDN-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356071 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356071 SCANS=13044 53.522652 2056.487793 71.086189 2728.903564 80.563332 2173.755127 82.065826 2035.557251 99.080544 7566.178711 108.831833 1965.31897 141.127136 4589.203125 143.71138 2194.974854 144.080627 22610.646484 148.075256 6431.943359 152.143173 7210.228027 153.126602 2286.425293 159.06752 7963.491211 160.075439 11815.611328 161.106796 2889.761475 162.054733 4094.273438 162.077438 3943.440918 162.091095 84367.21875 170.153732 48171.21875 174.091171 497838.4375 184.169601 2649.366455 184.206985 2713.258789 188.11879 4879.166504 191.117676 4028.889404 214.122498 2814.169434 270.184906 4390.862305 273.064453 2437.340088 284.1987 3477.164307 296.201538 5109.215332 302.209564 3297.022461 313.228302 11346.128906 314.176544 3278.453125 314.210938 34250.824219 331.191772 8892.266602 331.236237 45284.867188 END IONS BEGIN IONS TITLE=CCMSLIB00016356072 PEPMASS=271.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_4-Hydroxy-2-nonenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(=N)NCCCCN INCHI=InChI=1S/C14H30N4O/c1-2-3-4-8-13(19)9-7-12-18-14(16)17-11-6-5-10-15/h7,9,13,19H,2-6,8,10-12,15H2,1H3,(H3,16,17,18)/b9-7+ INCHIAUX=LZBDOJDKXIVADV-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356072 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356072 SCANS=13045 55.154461 1906.436279 56.19413 1945.451538 60.056389 11842.592773 67.055023 5307.395508 67.80397 2703.55835 68.058037 2135.97583 70.065872 46451.929688 71.086342 15189.849609 72.081482 59441.695312 81.034126 2480.370605 81.070503 10171.415039 82.073853 3333.576172 83.06089 17999.871094 84.064217 7342.28125 92.550667 4465.96582 95.055733 2440.133057 95.060799 118259.289062 95.678413 2595.758301 96.057899 9715.899414 96.064003 60923.242188 97.076523 21046.625 99.080856 18949.435547 105.070312 4259.411133 108.080566 3041.918213 111.868767 2483.056396 112.087181 183671.453125 113.084007 14230.641602 113.09066 82756.820312 114.102791 390563.65625 123.116592 4186.902344 124.087334 7367.500488 125.090797 4064.997314 135.003296 5191.499023 140.037643 15655.507812 140.142776 12073.4375 141.127167 10449.94043 142.130951 9379.441406 153.147186 4420.576172 154.096954 3837.937744 155.100204 3676.156738 160.07547 6657.803223 165.138885 2714.53418 171.157623 4419.934082 174.091064 32772.246094 182.164627 10425.044922 182.563385 2693.487305 194.19017 146783.921875 196.169907 3063.582031 210.167313 8650.067383 212.200562 550307.0625 216.722763 2772.547119 224.22522 2766.60498 235.19931 21372.660156 236.21167 36088.351562 242.194366 20969.171875 253.18811 3868.686035 253.210388 14222.199219 253.238266 61713.292969 254.116577 5600.986328 254.193954 217982.234375 271.112885 20613.564453 271.158661 11284.144531 271.170319 5528.73877 271.220062 1907799.5 271.248779 673917.875 271.268799 12305.448242 271.298798 3192.070068 271.314697 9640.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016356073 PEPMASS=271.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_4-Hydroxy-2-nonenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCCNC(=N)N INCHI=InChI=1S/C14H30N4O/c1-2-3-4-8-13(19)9-7-11-17-10-5-6-12-18-14(15)16/h7,9,13,17,19H,2-6,8,10-12H2,1H3,(H4,15,16,18)/b9-7+ INCHIAUX=CRXBHOQSFIPBOD-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1301 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356073 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356073 SCANS=13046 55.154461 1906.436279 56.19413 1945.451538 60.056389 11842.592773 67.055023 5307.395508 67.80397 2703.55835 68.058037 2135.97583 70.065872 46451.929688 71.086342 15189.849609 72.081482 59441.695312 81.034126 2480.370605 81.070503 10171.415039 82.073853 3333.576172 83.06089 17999.871094 84.064217 7342.28125 92.550667 4465.96582 95.055733 2440.133057 95.060799 118259.289062 95.678413 2595.758301 96.057899 9715.899414 96.064003 60923.242188 97.076523 21046.625 99.080856 18949.435547 105.070312 4259.411133 108.080566 3041.918213 111.868767 2483.056396 112.087181 183671.453125 113.084007 14230.641602 113.09066 82756.820312 114.102791 390563.65625 123.116592 4186.902344 124.087334 7367.500488 125.090797 4064.997314 135.003296 5191.499023 140.037643 15655.507812 140.142776 12073.4375 141.127167 10449.94043 142.130951 9379.441406 153.147186 4420.576172 154.096954 3837.937744 155.100204 3676.156738 160.07547 6657.803223 165.138885 2714.53418 171.157623 4419.934082 174.091064 32772.246094 182.164627 10425.044922 182.563385 2693.487305 194.19017 146783.921875 196.169907 3063.582031 210.167313 8650.067383 212.200562 550307.0625 216.722763 2772.547119 224.22522 2766.60498 235.19931 21372.660156 236.21167 36088.351562 242.194366 20969.171875 253.18811 3868.686035 253.210388 14222.199219 253.238266 61713.292969 254.116577 5600.986328 254.193954 217982.234375 271.112885 20613.564453 271.158661 11284.144531 271.170319 5528.73877 271.220062 1907799.5 271.248779 673917.875 271.268799 12305.448242 271.298798 3192.070068 271.314697 9640.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016356074 PEPMASS=317.218 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Hydroxy-2-nonenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H28N4O4/c1-2-3-4-6-11(19)7-5-9-17-14(16)18-22-10-8-12(15)13(20)21/h5,7,11-12,19H,2-4,6,8-10,15H2,1H3,(H,20,21)(H3,16,17,18)/b7-5+/t11?,12-/m0/s1 INCHIAUX=BUJVRQSLDXYVBG-NNBBPNBPSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356074 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356074 SCANS=13047 50.820511 1942.623413 55.47443 1601.063721 56.025501 1889.876953 56.160099 2228.230225 57.715389 1689.190674 60.056149 2800.83667 71.085922 2580.165039 71.982643 2291.50415 72.045097 4486.64502 74.060791 12167.193359 74.744331 2199.83374 76.051064 6714.813965 86.014977 2026.448364 92.552353 3478.015381 98.071533 23836.402344 99.439659 2155.701172 102.055511 2271.179688 102.066437 7961.918945 116.073433 3121.313721 116.082092 140568.71875 116.090469 4117.056641 118.050163 23736.105469 127.327812 2075.1604 132.180206 2650.668701 140.142792 3144.767578 152.143112 2578.044922 154.158524 10591.224609 160.058899 1805.346313 160.071487 72118.960938 172.22998 2298.621094 177.098389 4683.0 178.159119 4550.715332 180.174362 28420.675781 182.165634 2405.49707 196.16925 29127.029297 198.160263 3808.062256 200.175751 6856.327148 216.170563 49385.054688 224.164093 8743.371094 255.21759 30382.521484 258.207275 3871.828613 272.196838 8481.269531 276.791168 2192.101074 299.205872 22145.550781 317.218018 225956.609375 317.25293 8937.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016356075 PEPMASS=317.218 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_4-Hydroxy-2-nonenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C14H28N4O4/c1-2-3-4-6-11(19)7-5-9-17-12(13(20)21)8-10-22-18-14(15)16/h5,7,11-12,17,19H,2-4,6,8-10H2,1H3,(H,20,21)(H4,15,16,18)/b7-5+/t11?,12-/m0/s1 INCHIAUX=RLBRPMWVGJEVTF-NNBBPNBPSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356075 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356075 SCANS=13048 50.820511 1942.623413 55.47443 1601.063721 56.025501 1889.876953 56.160099 2228.230225 57.715389 1689.190674 60.056149 2800.83667 71.085922 2580.165039 71.982643 2291.50415 72.045097 4486.64502 74.060791 12167.193359 74.744331 2199.83374 76.051064 6714.813965 86.014977 2026.448364 92.552353 3478.015381 98.071533 23836.402344 99.439659 2155.701172 102.055511 2271.179688 102.066437 7961.918945 116.073433 3121.313721 116.082092 140568.71875 116.090469 4117.056641 118.050163 23736.105469 127.327812 2075.1604 132.180206 2650.668701 140.142792 3144.767578 152.143112 2578.044922 154.158524 10591.224609 160.058899 1805.346313 160.071487 72118.960938 172.22998 2298.621094 177.098389 4683.0 178.159119 4550.715332 180.174362 28420.675781 182.165634 2405.49707 196.16925 29127.029297 198.160263 3808.062256 200.175751 6856.327148 216.170563 49385.054688 224.164093 8743.371094 255.21759 30382.521484 258.207275 3871.828613 272.196838 8481.269531 276.791168 2192.101074 299.205872 22145.550781 317.218018 225956.609375 317.25293 8937.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016356076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H27NO3/c1-2-3-4-6-15(19)7-5-11-18-12-10-14-8-9-16(20)17(21)13-14/h5,7-9,13,15,18-21H,2-4,6,10-12H2,1H3/b7-5+ INCHIAUX=VYHVHVDCOGKBSY-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1013 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356076 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356076 SCANS=13049 54.446289 1738.11438 55.05508 3439.287842 67.055031 4498.399414 68.081902 2255.479248 69.070648 23907.007812 70.065826 2871.048096 71.04969 5665.384766 71.086082 6440.702148 81.070503 15772.307617 83.086082 18929.416016 84.076233 3704.782715 84.081337 78735.664062 92.55381 3950.881836 94.822922 2155.484863 95.086113 3096.873047 97.054611 2195.33252 97.101471 4498.046875 98.096619 9517.701172 99.080818 18808.248047 103.828552 2428.785645 105.070091 16461.943359 106.065727 5709.371582 108.081047 2860.279541 117.660782 2640.621338 120.915108 2112.663818 122.096497 6493.720215 123.043663 2640.330322 123.116959 10515.005859 124.08709 5301.890137 130.761505 2316.952637 132.08017 3101.05249 134.096191 25187.269531 135.043961 17846.966797 136.075211 2409.452637 136.087509 3000.272217 137.05957 8950.708008 140.142975 4995.060547 141.127197 515698.0625 143.142456 2416.705322 146.027069 3490.212158 147.091873 2701.775635 149.107483 13581.980469 151.063065 5392.175781 152.037384 9318.56543 152.070526 27856.265625 154.158829 260045.6875 154.172043 5087.723145 164.070206 42983.976562 165.073395 2989.272705 166.133789 5717.164062 172.169312 323929.28125 174.091339 2527.973877 205.097214 6082.403809 222.099228 3418.695557 230.190079 5930.94043 234.194916 2889.137451 244.205154 8084.83252 251.021927 3147.388916 253.038742 12045.75 262.149292 2914.075684 276.19577 64687.515625 276.228088 5301.854004 291.990601 2321.854004 294.128693 19229.863281 294.173584 12142.378906 294.205841 211608.546875 294.242493 116351.34375 294.292358 4508.621582 294.314667 4025.170654 319.054077 2485.345459 END IONS BEGIN IONS TITLE=CCMSLIB00016356077 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H27NO3/c1-2-3-4-6-15(19)7-5-11-18-12-10-14-8-9-16(20)17(21)13-14/h5,7-9,13,15,18-21H,2-4,6,10-12H2,1H3/b7-5+ INCHIAUX=VYHVHVDCOGKBSY-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:342 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356077 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356077 SCANS=13050 54.37001 15046.150391 55.055119 141078.421875 57.070789 122076.023438 67.054939 49860.066406 69.07061 1600214.75 69.073769 21791.945312 69.074493 45271.238281 69.076134 31249.410156 71.049843 28198.902344 71.086212 42726.042969 76.032967 18000.611328 79.054749 122175.742188 81.070572 123024.90625 83.086113 1161650.75 83.090187 13419.147461 84.081284 84602.523438 88.20385 19050.765625 91.054688 80561.1875 92.552223 73192.164062 95.049553 34610.3125 97.101433 68466.328125 99.080772 54124.75 101.11602 20526.027344 105.070091 366317.75 106.058647 28144.736328 106.065437 372295.46875 107.049347 534787.125 117.070488 31490.544922 118.0653 531273.25 120.08107 123673.195312 121.064751 32988.675781 122.096283 143562.203125 123.11689 70161.171875 123.310432 17695.685547 125.132507 49483.316406 134.096466 429404.78125 135.043945 5042430.5 136.075455 293561.84375 137.059494 100783.429688 140.143234 553362.625 141.127182 831662.0625 142.147797 49561.953125 142.158936 980612.4375 143.143204 41767.210938 152.070465 1687447.125 154.158752 208843.09375 160.111694 39072.445312 160.169235 77210.257812 164.056122 49374.078125 164.070328 2002700.125 172.169128 266358.9375 230.190002 1968514.625 230.213928 37801.074219 244.205994 186212.296875 248.200455 428953.46875 262.212372 46523.90625 276.195435 6024995.0 276.219482 133437.875 294.136322 46134.6875 294.205933 6313129.0 294.241821 1686397.75 294.273376 26620.876953 END IONS BEGIN IONS TITLE=CCMSLIB00016356078 PEPMASS=244.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCCC(=O)O INCHI=InChI=1S/C13H25NO3/c1-2-3-4-7-12(15)8-5-10-14-11-6-9-13(16)17/h5,8,12,14-15H,2-4,6-7,9-11H2,1H3,(H,16,17)/b8-5+ INCHIAUX=ZRVJZRRSLMWXEC-VMPITWQZSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356078 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356078 SCANS=13051 55.055431 7144.321289 56.544991 4326.082031 57.034328 4442.349609 59.658852 3258.549805 59.791119 3629.667725 60.934559 4551.225586 62.748699 3661.400635 67.055008 28059.347656 69.034653 12495.350586 69.070793 11235.253906 70.066147 13007.068359 71.08625 177680.890625 71.171204 4040.111328 72.081818 4079.409424 79.054878 6925.130859 79.64164 4220.48877 81.070488 79577.453125 81.631477 3988.080322 83.086449 9101.035156 84.045242 13278.955078 86.060593 148482.546875 86.097183 8582.480469 87.044594 201025.015625 87.049843 10202.984375 92.549141 13064.555664 95.086548 4857.267578 96.081337 11112.133789 97.101707 6737.75 98.060471 228239.453125 99.080841 142271.015625 102.049507 4788.033691 102.054947 20386.011719 104.070953 150634.203125 104.077744 7695.939941 112.076042 32066.496094 114.055557 12091.999023 123.116913 43341.554688 124.075768 154031.578125 129.606567 4548.585449 138.091095 6968.112793 140.143234 175363.8125 140.154266 7585.598633 141.127838 5584.420898 142.086441 10755.978516 156.101471 5679.686523 162.954788 4363.448242 208.169266 59617.734375 212.237823 5823.832031 226.17981 2313559.5 226.225952 18066.089844 244.190262 391973.71875 244.21637 7114.237793 244.263062 13255.443359 258.875183 4215.314453 END IONS BEGIN IONS TITLE=CCMSLIB00016356079 PEPMASS=252.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H25N3O/c1-2-3-4-6-14(18)7-5-9-15-10-8-13-11-16-12-17-13/h5,7,11-12,14-15,18H,2-4,6,8-10H2,1H3,(H,16,17)/b7-5+ INCHIAUX=DNCSDMGBPRHBGT-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:376 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356079 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356079 SCANS=13052 56.050251 4166.508301 57.488918 1678.110474 58.548611 3271.948975 63.99728 1912.813843 67.054947 5407.351562 68.050018 2587.102783 69.045357 2437.138916 69.070648 4371.963867 71.08625 18290.333984 75.745773 1975.722534 78.042717 2189.885254 78.62117 2087.317871 78.730019 1964.922241 81.045357 4160.552246 81.070297 7715.974609 82.053596 2620.342285 82.065887 3672.121094 83.056107 5084.962402 83.060966 69464.554688 83.086037 4136.562012 91.054893 11931.818359 92.550423 2753.664795 95.060837 190341.6875 95.065872 2300.921875 99.08094 11297.62207 105.070229 12379.693359 107.060402 8237.606445 110.071579 51553.875 112.087097 45919.058594 117.070038 5708.579102 121.064552 2624.150146 121.076553 2385.081299 122.071198 8233.847656 122.096367 13378.404297 123.117264 2956.269775 124.087128 21176.853516 133.075806 2766.66626 136.087021 3154.040771 140.037628 7411.156738 140.143265 98271.203125 140.154343 4003.499023 144.080276 4756.780762 145.084503 2949.526367 150.102524 16398.958984 152.143066 38829.027344 158.153061 2736.956055 164.117966 3769.511963 170.153671 19385.228516 176.070328 44594.703125 177.073868 6739.400879 190.158951 5597.53125 191.153778 3182.639648 192.101456 6253.78125 205.096725 30543.207031 205.169281 14248.175781 208.558945 2607.125977 217.169571 36055.636719 232.180573 4966.296387 234.147903 9922.382812 234.196182 1409818.375 234.233856 6849.90332 234.245361 8369.356445 252.123627 2983.349365 252.13501 3934.648438 252.162003 41000.492188 252.206589 372065.34375 252.242401 84897.914062 END IONS BEGIN IONS TITLE=CCMSLIB00016356080 PEPMASS=252.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C14H25N3O/c1-2-3-4-6-14(18)7-5-9-15-10-8-13-11-16-12-17-13/h5,7,11-12,14-15,18H,2-4,6,8-10H2,1H3,(H,16,17)/b7-5+ INCHIAUX=DNCSDMGBPRHBGT-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356080 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356080 SCANS=13053 55.055401 20043.806641 56.050301 35786.945312 57.070702 16949.951172 58.548069 54124.925781 59.52618 11103.574219 64.570312 14835.271484 67.055099 67696.664062 68.050423 38749.195312 69.045479 31800.511719 69.070663 41825.824219 70.065727 11945.785156 71.086243 198981.21875 80.957657 15198.613281 81.045349 31586.476562 81.070488 124192.882812 81.395554 14242.831055 82.053673 24958.330078 82.06575 58382.167969 83.060989 884803.5 83.086052 49281.644531 84.300758 13752.697266 92.548088 25183.576172 92.553253 52104.394531 93.045197 38756.019531 95.060837 3061174.75 96.08139 38795.117188 99.080788 158618.25 104.716377 13117.833984 107.060677 106921.3125 109.076447 18837.138672 110.071587 845872.0 112.087189 483411.4375 119.060799 19073.974609 120.080658 14647.955078 121.06823 17795.263672 121.076393 51999.179688 122.071167 124948.296875 123.079231 16969.951172 123.116798 44518.808594 124.087082 117023.960938 133.075882 52846.558594 135.091705 31958.298828 136.086578 72589.664062 138.102814 46346.132812 140.143265 1454339.125 147.091599 23578.976562 150.102737 226493.125 150.127136 14462.239258 152.13092 33085.46875 152.143341 686952.5625 154.158401 23662.595703 164.118912 32863.21875 166.159103 44946.921875 170.153656 52784.421875 190.158798 89897.960938 191.154282 88235.117188 205.169769 208838.375 217.148468 22616.509766 217.169708 607865.5 232.180649 31585.871094 234.147461 154656.765625 234.157211 135685.96875 234.196259 22722916.0 234.234436 96709.320312 234.245255 161723.875 234.259232 59203.144531 234.272995 32255.875 252.206711 4192644.75 252.260681 20714.683594 END IONS BEGIN IONS TITLE=CCMSLIB00016356081 PEPMASS=329.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Hydroxy-2-nonenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H32N4O3/c1-2-3-4-8-13(21)9-7-12-20-16(18)19-11-6-5-10-14(17)15(22)23/h7,9,13-14,21H,2-6,8,10-12,17H2,1H3,(H,22,23)(H3,18,19,20)/b9-7+/t13?,14-/m0/s1 INCHIAUX=UEEQGAZHLSOCLW-UPZNYAMQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356081 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356081 SCANS=13054 50.22253 2330.807373 50.832951 1942.679565 56.050369 4159.416992 60.056252 6379.151855 67.055008 7073.368652 69.070473 3872.193359 71.086082 4644.293945 73.064377 2424.85791 78.053047 2671.868652 81.070473 15338.850586 82.065804 4875.889648 83.085938 5336.014648 84.081367 274740.15625 86.096962 40201.296875 92.521553 2885.249512 92.549599 6873.855469 92.554764 3500.10083 96.081146 20129.607422 97.076408 3384.774902 98.096901 4646.546387 99.092079 11971.344727 101.095253 13655.481445 109.076134 4976.012207 111.091904 12440.260742 112.075974 11848.234375 112.11219 6856.219238 122.096451 3979.835205 123.116791 7776.521973 124.111923 13263.182617 126.102661 87586.21875 127.086731 9920.59082 128.070511 6615.728027 128.108688 2984.561523 128.118271 77845.671875 130.086426 20742.482422 137.120758 3408.810791 138.128281 4513.276367 139.136124 3381.809082 140.070648 4620.375 140.14325 137704.890625 140.154282 5997.502441 144.113037 272067.84375 144.124725 5137.48877 144.43779 2964.685791 149.186478 2940.59082 154.097 8515.34668 154.13382 13136.542969 154.159042 4102.003418 167.154083 7141.128418 172.108063 22968.357422 174.949112 3955.719971 176.033813 21412.517578 176.040756 20179.300781 176.065628 3360506.25 176.09111 18034.201172 176.09758 23633.056641 176.106384 8368.878906 182.164902 3923.937256 188.12677 63421.492188 189.134415 26875.361328 194.074905 6626.443848 206.190063 14871.161133 208.20578 338419.75 217.093582 3928.602783 225.232452 14757.874023 226.215729 6150.896973 233.201202 10159.328125 234.184875 4869.25 248.212387 5674.331055 249.197006 9107.020508 250.227264 75589.898438 251.211533 80668.875 252.19548 55553.613281 266.222046 7078.912598 267.225403 6085.830078 267.253906 93599.140625 270.113617 4188.733887 270.205994 4419.574707 285.265106 3430.708984 293.225861 4304.679199 294.217346 44296.351562 304.333923 3499.674316 311.243622 559598.125 329.145813 52656.542969 329.25415 936537.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356082 PEPMASS=329.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_4-Hydroxy-2-nonenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H32N4O3/c1-2-3-4-8-13(21)9-7-12-19-14(15(22)23)10-5-6-11-20-16(17)18/h7,9,13-14,19,21H,2-6,8,10-12H2,1H3,(H,22,23)(H4,17,18,20)/b9-7+/t13?,14-/m0/s1 INCHIAUX=ARBPKRFUIZCMJN-UPZNYAMQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:1333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356082 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356082 SCANS=13055 50.22253 2330.807373 50.832951 1942.679565 56.050369 4159.416992 60.056252 6379.151855 67.055008 7073.368652 69.070473 3872.193359 71.086082 4644.293945 73.064377 2424.85791 78.053047 2671.868652 81.070473 15338.850586 82.065804 4875.889648 83.085938 5336.014648 84.081367 274740.15625 86.096962 40201.296875 92.521553 2885.249512 92.549599 6873.855469 92.554764 3500.10083 96.081146 20129.607422 97.076408 3384.774902 98.096901 4646.546387 99.092079 11971.344727 101.095253 13655.481445 109.076134 4976.012207 111.091904 12440.260742 112.075974 11848.234375 112.11219 6856.219238 122.096451 3979.835205 123.116791 7776.521973 124.111923 13263.182617 126.102661 87586.21875 127.086731 9920.59082 128.070511 6615.728027 128.108688 2984.561523 128.118271 77845.671875 130.086426 20742.482422 137.120758 3408.810791 138.128281 4513.276367 139.136124 3381.809082 140.070648 4620.375 140.14325 137704.890625 140.154282 5997.502441 144.113037 272067.84375 144.124725 5137.48877 144.43779 2964.685791 149.186478 2940.59082 154.097 8515.34668 154.13382 13136.542969 154.159042 4102.003418 167.154083 7141.128418 172.108063 22968.357422 174.949112 3955.719971 176.033813 21412.517578 176.040756 20179.300781 176.065628 3360506.25 176.09111 18034.201172 176.09758 23633.056641 176.106384 8368.878906 182.164902 3923.937256 188.12677 63421.492188 189.134415 26875.361328 194.074905 6626.443848 206.190063 14871.161133 208.20578 338419.75 217.093582 3928.602783 225.232452 14757.874023 226.215729 6150.896973 233.201202 10159.328125 234.184875 4869.25 248.212387 5674.331055 249.197006 9107.020508 250.227264 75589.898438 251.211533 80668.875 252.19548 55553.613281 266.222046 7078.912598 267.225403 6085.830078 267.253906 93599.140625 270.113617 4188.733887 270.205994 4419.574707 285.265106 3430.708984 293.225861 4304.679199 294.217346 44296.351562 304.333923 3499.674316 311.243622 559598.125 329.145813 52656.542969 329.25415 936537.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356083 PEPMASS=262.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCc1ccccc1 INCHI=InChI=1S/C17H27NO/c1-2-3-5-11-17(19)12-8-14-18-15-13-16-9-6-4-7-10-16/h4,6-10,12,17-19H,2-3,5,11,13-15H2,1H3/b12-8+ INCHIAUX=HVUAAFJALAJSSF-XYOKQWHBSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356083 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356083 SCANS=13056 55.054939 4060.111084 58.065849 2039.857422 60.73209 1729.866577 67.05484 8167.859863 69.070663 12855.146484 71.049789 2143.113037 71.086273 102119.71875 72.081207 2243.716553 73.084938 2241.883057 74.060623 2383.933594 79.054741 3086.101074 81.033852 2968.228271 81.070473 35504.847656 83.086021 11127.047852 85.878052 1928.779907 86.060516 5763.203125 87.044632 6185.70459 94.052757 2344.679443 95.060806 25004.992188 95.085838 3665.776855 98.060493 13066.756836 99.080856 94245.132812 102.055206 4761.835449 102.781311 2076.259766 104.070747 4024.433838 105.070221 375361.34375 105.075607 7599.497559 109.076431 16611.556641 113.256699 2226.669189 116.063766 2354.784424 116.070511 11946.831055 117.070099 2784.700684 120.05661 3599.536377 120.065758 9443.861328 120.080963 39181.597656 121.064941 7232.30957 122.09655 203200.90625 123.116997 12760.607422 126.102829 4765.944824 126.6157 2181.379883 129.069931 3429.316895 132.065506 6834.281738 134.09642 2589.556396 136.112244 7279.650879 138.08316 102592.710938 138.099869 2509.956787 140.143494 8171.382812 141.127243 19665.912109 143.085907 4126.309082 146.082138 7792.544922 148.112381 7881.966797 151.111877 5780.195801 153.077927 2977.579102 157.10083 2953.777588 162.102722 27721.564453 162.118637 4006.60376 163.124146 2388.370361 168.137939 11640.84375 170.765244 2203.297852 173.070892 2539.219482 174.090515 4324.450684 174.102844 43619.304688 175.095184 9996.928711 176.070648 10895.610352 178.291367 2192.95874 180.138168 2643.127197 186.12854 4072.685547 188.094803 4695.768066 188.118637 3130.269043 190.097443 39013.84375 190.112442 3075.265625 192.114243 3817.098633 198.186081 3817.873535 205.098419 4513.178711 205.116913 8467.328125 206.104843 13304.849609 208.169952 3234.238281 216.158859 8734.916016 226.179581 24336.898438 227.180939 9234.989258 230.143372 4051.533447 230.164902 326073.53125 231.216339 3167.867432 244.188461 18990.146484 244.210098 70382.25 245.147369 4094.564697 247.167679 23297.230469 262.10849 3504.268311 262.145142 3028.456787 262.162018 14917.387695 262.218658 523007.65625 280.956787 2400.448486 END IONS BEGIN IONS TITLE=CCMSLIB00016356084 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCCc1ccccc1 INCHI=InChI=1S/C17H27NO/c1-2-3-5-11-17(19)12-8-14-18-15-13-16-9-6-4-7-10-16/h4,6-10,12,17-19H,2-3,5,11,13-15H2,1H3/b12-8+ INCHIAUX=HVUAAFJALAJSSF-XYOKQWHBSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch2_P2_D8.mzML:scan:581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356084 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356084 SCANS=13057 55.055069 5218.993652 57.034309 4626.503418 57.070889 3274.172363 57.427231 3345.693848 59.4771 3039.669678 64.033241 3433.100098 66.789467 3250.842529 67.054962 10190.899414 69.070641 5530.772949 71.086273 252223.46875 71.089447 3353.066895 71.092072 4796.53418 74.366386 3692.070068 79.054428 3765.024658 80.112373 3223.646973 81.070503 67513.601562 83.086113 8158.652344 85.065369 3558.666748 92.549294 3908.649658 92.554108 3873.666748 95.05014 3016.986328 95.06089 40103.828125 95.085739 5288.912109 97.101646 3563.24585 99.074203 7438.520996 99.080879 245657.25 99.085869 4792.349609 100.112587 8180.164062 101.115677 5520.446777 105.070221 924802.3125 109.076408 24523.546875 120.080887 108779.46875 121.064919 46196.039062 122.09655 490863.4375 123.116928 25036.564453 129.069778 12627.035156 132.080841 6891.841309 134.09639 5195.13623 136.112274 11252.072266 138.083099 8427.494141 138.68425 3264.462402 140.14299 6468.375977 141.12709 8260.893555 142.158783 12291.107422 143.085358 14633.169922 146.096191 7601.753906 148.11171 14118.828125 154.407455 3935.078125 156.965591 3919.365234 157.1008 10853.326172 162.090439 5709.132812 162.102539 41406.539062 163.094254 5110.941406 168.13797 14243.697266 171.116257 3650.12793 174.090637 19767.189453 174.103378 71015.617188 175.094742 43868.332031 176.070786 12625.255859 190.097366 60088.585938 198.598022 3125.200684 205.097092 4742.599121 205.11647 10402.572266 206.104431 10701.624023 214.21524 9595.152344 227.17955 21744.505859 230.164902 538737.8125 244.205978 222066.09375 244.226791 3565.608398 247.167328 41717.300781 262.190765 362478.0 262.215912 1604409.75 262.289124 4911.169434 264.192078 3873.684326 284.700287 3657.057129 END IONS BEGIN IONS TITLE=CCMSLIB00016356085 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-10-13-11(2)12(14)15/h11,13H,3-10H2,1-2H3,(H,14,15) INCHIAUX=QKKMHRKKCMWRQS-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356085 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356085 SCANS=13058 50.56768 57565.527344 52.988911 75913.101562 54.048141 172623.15625 57.058399 74974.921875 57.07077 864822.9375 58.066002 984107.0 66.373932 70180.148438 71.082474 116177.8125 71.086227 1522331.625 74.652946 63058.683594 85.101753 1348019.5 85.466164 64851.601562 87.654739 76434.15625 90.049782 97649.960938 90.055511 2432178.0 90.060448 45148.726562 92.549828 96506.976562 104.053177 102510.859375 105.998283 84714.554688 107.388893 75558.539062 117.41066 65851.695312 121.536911 77702.515625 123.182549 84808.304688 126.07119 90955.695312 156.174347 84857.101562 169.117142 85080.09375 170.151276 206980.484375 170.159851 597687.875 170.166016 416211.90625 170.19017 85476200.0 170.214401 537013.5625 170.220383 681421.9375 170.228806 175653.859375 182.190231 492287.09375 216.195663 67879080.0 216.229507 434219.625 216.238602 383512.90625 216.263885 116131.351562 END IONS BEGIN IONS TITLE=CCMSLIB00016356086 PEPMASS=216.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C)C(=O)O INCHI=InChI=1S/C12H25NO2/c1-3-4-5-6-7-8-9-10-13-11(2)12(14)15/h11,13H,3-10H2,1-2H3,(H,14,15) INCHIAUX=QKKMHRKKCMWRQS-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:739 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356086 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356086 SCANS=13059 53.643719 303138.0625 54.04813 668363.8125 56.663841 366953.625 57.068409 391121.46875 57.07074 2407138.5 57.643082 361902.09375 58.065979 3465256.25 60.254681 368296.375 71.08622 5542576.0 85.101631 3420025.0 90.055473 8629876.0 92.551331 1953557.25 111.253952 502725.75 116.039917 454952.78125 170.083786 408685.125 170.151382 824056.625 170.160004 2102573.0 170.166199 1812522.125 170.190125 293596992.0 170.214661 1071118.375 170.220367 2121621.0 195.052933 591055.6875 216.152939 1494009.375 216.195587 245047296.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356087 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-2-3-4-5-6-7-8-11-18-13(14(20)21)10-9-12-19-15(16)17/h13,18H,2-12H2,1H3,(H,20,21)(H4,16,17,19) INCHIAUX=HRNSGYRXVKSASZ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356087 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356087 SCANS=13060 51.688179 77762.921875 57.07093 103792.023438 58.466221 68278.890625 60.053551 153473.015625 60.056469 3185033.0 60.282471 73866.085938 66.050377 77536.117188 70.065857 3993792.75 71.049347 89208.90625 72.077766 124587.382812 72.081497 1542730.75 75.313133 73962.484375 80.579773 92895.390625 84.081398 205549.5625 87.652069 87109.09375 92.239647 80378.59375 92.548073 99491.265625 92.5532 291796.59375 95.229012 84053.273438 95.840469 98445.164062 97.076508 866968.125 98.060471 479673.5 102.20002 88755.34375 112.087227 5142979.0 112.094231 91199.71875 113.071312 542377.0 114.102829 8174146.5 116.070801 2252789.0 130.097488 5421266.0 140.081085 218601.5625 141.06543 162598.875 144.174744 416570.4375 156.174576 492970.1875 158.0923 8895410.0 187.52771 87344.21875 188.569672 93324.71875 196.205872 13701011.0 198.221466 19500588.0 223.215668 178658.890625 224.200455 391992.375 238.226593 156520.59375 240.243027 393977.65625 241.227081 982969.3125 242.160294 245980.65625 242.21109 35728872.0 255.254074 933244.8125 257.269226 935344.125 271.040131 108565.328125 283.249084 2014365.0 284.232513 1329943.0 301.259369 46823516.0 301.31366 228989.234375 301.331024 341421.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016356088 PEPMASS=301.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N4O2/c1-2-3-4-5-6-7-8-11-18-15(17)19-12-9-10-13(16)14(20)21/h13H,2-12,16H2,1H3,(H,20,21)(H3,17,18,19) INCHIAUX=AVPSGLYTFQASCN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1177 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356088 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356088 SCANS=13061 51.688179 77762.921875 57.07093 103792.023438 58.466221 68278.890625 60.053551 153473.015625 60.056469 3185033.0 60.282471 73866.085938 66.050377 77536.117188 70.065857 3993792.75 71.049347 89208.90625 72.077766 124587.382812 72.081497 1542730.75 75.313133 73962.484375 80.579773 92895.390625 84.081398 205549.5625 87.652069 87109.09375 92.239647 80378.59375 92.548073 99491.265625 92.5532 291796.59375 95.229012 84053.273438 95.840469 98445.164062 97.076508 866968.125 98.060471 479673.5 102.20002 88755.34375 112.087227 5142979.0 112.094231 91199.71875 113.071312 542377.0 114.102829 8174146.5 116.070801 2252789.0 130.097488 5421266.0 140.081085 218601.5625 141.06543 162598.875 144.174744 416570.4375 156.174576 492970.1875 158.0923 8895410.0 187.52771 87344.21875 188.569672 93324.71875 196.205872 13701011.0 198.221466 19500588.0 223.215668 178658.890625 224.200455 391992.375 238.226593 156520.59375 240.243027 393977.65625 241.227081 982969.3125 242.160294 245980.65625 242.21109 35728872.0 255.254074 933244.8125 257.269226 935344.125 271.040131 108565.328125 283.249084 2014365.0 284.232513 1329943.0 301.259369 46823516.0 301.31366 228989.234375 301.331024 341421.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016356089 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-7-8-9-15-11(13(17)18)10-12(14)16/h11,15H,2-10H2,1H3,(H2,14,16)(H,17,18) INCHIAUX=XLNKBPWEHZENEV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:292 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356089 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356089 SCANS=13062 50.040482 214659.6875 51.41254 83872.796875 55.052879 83589.46875 55.055359 89551.757812 57.07061 638112.4375 57.73172 95951.984375 57.97208 82305.59375 60.045261 3279123.25 60.048359 179041.90625 60.112518 76681.078125 64.799263 157239.6875 69.070663 368111.09375 70.066002 92311.25 71.086281 2063503.375 71.089951 64252.226562 74.024353 767559.75 80.629608 83705.476562 83.086128 300720.46875 84.044991 126216.953125 84.367119 86309.875 85.101723 1705287.75 86.097069 133208.75 87.055931 275733.65625 88.039864 33714388.0 88.051003 222666.375 92.552963 373809.5625 101.071693 329807.375 116.034119 189698.265625 127.1483 329927.6875 133.060776 244727.046875 144.174316 172603.375 154.158905 1136623.375 170.190613 468726.625 196.169144 1150099.625 196.205765 200294.765625 200.12616 514869.6875 200.164337 76643568.0 200.195419 328439.96875 200.203049 622619.3125 200.213943 176826.078125 201.540451 102059.65625 205.142624 101766.578125 212.236816 519659.375 213.195923 20605464.0 213.240097 8216941.5 214.179611 350641.59375 224.163696 131997.5 231.197052 217653.015625 241.225555 111037.867188 242.174805 9857038.0 242.212555 397242.84375 259.144501 449739.40625 259.15567 322242.3125 259.201416 68920888.0 259.241425 6133274.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356090 PEPMASS=260.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-9-14-11(13(17)18)10-12(15)16/h11,14H,2-10H2,1H3,(H,15,16)(H,17,18) INCHIAUX=DKTOXBJQNNHXRG-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:297 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356090 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356090 SCANS=13063 50.04055 31692.490234 52.940571 25611.861328 56.264912 28968.326172 57.07074 235801.84375 60.045238 427797.96875 65.045464 42600.488281 69.070717 52108.921875 71.082527 54901.535156 71.086281 771233.4375 72.089684 58813.660156 74.024361 292267.375 74.847343 29006.068359 82.986671 42658.550781 84.04496 113746.890625 85.101784 566765.6875 86.105072 88599.679688 88.039864 7152998.5 89.037178 89461.734375 89.043129 773555.5 92.553658 164156.078125 102.055344 535935.0 116.034317 390768.65625 127.138573 35741.613281 127.148064 87596.523438 134.044662 618836.1875 136.333755 31967.349609 154.15918 201907.921875 155.162094 71186.789062 196.169174 132644.203125 197.172623 41258.714844 200.164322 14346823.0 200.195129 134723.5625 200.201736 132677.015625 201.167725 6097057.0 212.236877 144196.828125 213.195663 130666.820312 213.240311 94822.554688 214.179672 7922881.0 214.199188 1767694.625 214.243439 466830.09375 242.175064 60279.277344 242.210602 75788.132812 243.178329 953804.6875 243.204285 56263.757812 243.214035 55260.828125 260.128204 127300.34375 260.184784 19635580.0 260.205627 3298879.75 260.241852 524514.9375 274.589996 37749.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016356091 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-11-15-12(14(18)19)9-10-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=JLOJEPMZNCFKDH-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356091 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356091 SCANS=13064 52.24995 17453.943359 52.801571 14090.199219 53.68626 14556.416992 57.070831 116226.273438 59.644051 15707.265625 63.872799 17824.582031 68.549393 26178.320312 70.066223 25851.109375 71.086273 254229.09375 72.089783 26092.429688 84.039886 40220.089844 84.040733 23051.339844 84.044983 1105442.0 84.08136 278216.5 85.029007 178281.609375 85.048592 82924.210938 85.084549 143463.640625 85.101761 177120.71875 88.022583 44861.636719 88.039719 23839.566406 91.670708 18489.470703 92.550133 41221.628906 92.555077 22977.962891 94.629242 18033.0 96.433853 18550.085938 98.060463 1142290.0 98.066933 42659.523438 99.064079 75806.164062 102.055321 301646.25 103.059219 19455.976562 108.256706 21082.505859 116.070877 140792.3125 120.924553 31929.724609 130.049881 3973724.0 130.086136 151242.5625 131.034149 147824.8125 131.053375 821067.0 131.089691 83445.890625 144.174759 280446.875 145.177872 58820.746094 148.042191 35164.125 148.06012 147161.34375 182.190567 126909.289062 183.19368 40511.015625 199.89415 18889.042969 200.164993 36517.824219 210.185089 1359350.625 210.217529 41774.453125 211.188553 1063279.5 211.224319 457049.1875 214.16246 148532.859375 214.177124 127938.9375 215.183151 27387.958984 227.212112 50246.53125 228.195541 6682008.0 228.214828 399381.1875 256.190399 1078753.5 256.246735 91600.203125 257.193054 2297431.0 257.229279 886807.9375 257.25058 17694.898438 274.199463 12762110.0 274.258301 429489.90625 274.281403 42371.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016356092 PEPMASS=274.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-11-15-12(14(18)19)9-10-13(16)17/h12,15H,2-11H2,1H3,(H,16,17)(H,18,19) INCHIAUX=JLOJEPMZNCFKDH-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1105 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356092 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356092 SCANS=13065 57.070961 103352.046875 59.43391 74904.914062 63.674019 59073.429688 68.549721 97940.34375 71.086502 359402.3125 84.044952 1855892.125 84.04966 142997.234375 84.081596 164541.5 85.028954 389097.1875 85.101883 334236.59375 88.260757 79273.929688 92.552002 301068.625 98.060463 1771200.625 102.055473 454028.28125 116.070793 178054.28125 117.331757 84776.375 130.049866 5541611.0 130.086472 141338.265625 130.714584 77807.390625 131.03418 210267.796875 131.053375 266438.875 131.089676 97353.929688 132.683151 81899.835938 136.880463 74497.671875 144.174438 521678.78125 148.060318 297105.78125 180.401352 74577.882812 182.19046 254280.296875 193.188156 78215.398438 194.043808 73624.0625 196.439987 73043.726562 197.210251 79558.351562 200.714264 77950.054688 210.184921 2432332.5 210.204788 118308.851562 211.188278 397411.5 211.223648 387587.21875 228.195557 14002037.0 238.731064 85795.570312 256.190186 2038571.25 257.193939 834508.9375 257.229828 830400.9375 274.200531 28051492.0 274.251984 492989.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016356093 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-7-8-11-16-12(14(18)19)9-10-13(15)17/h12,16H,2-11H2,1H3,(H2,15,17)(H,18,19) INCHIAUX=PSEXKRHCKSBZPK-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1087 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356093 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356093 SCANS=13066 55.325089 203593.921875 57.07082 670930.625 58.316479 206195.65625 64.046661 257769.796875 68.303146 226716.671875 68.797081 292248.5 71.08622 1739130.375 79.960007 263936.5625 84.039772 442612.125 84.044952 10381095.0 84.048981 209394.515625 84.081223 636858.9375 85.028954 1051339.75 85.101807 1550286.0 87.655243 286097.96875 92.552422 919073.5 98.060417 11625591.0 99.553032 268888.46875 102.055351 1593672.0 107.071571 289213.84375 127.906532 272249.4375 130.04982 89017144.0 135.402435 333348.875 144.174164 1838789.125 182.189835 1584358.375 210.169174 597796.25 210.184906 43663976.0 210.219193 798967.1875 227.211349 22403350.0 228.195587 1122305.5 232.190552 476755.8125 256.190216 85647960.0 256.221527 679867.5 273.157959 472212.75 273.216766 99403568.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356094 PEPMASS=273.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-7-8-11-16-12(14(18)19)9-10-13(15)17/h12,16H,2-11H2,1H3,(H2,15,17)(H,18,19) INCHIAUX=PSEXKRHCKSBZPK-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:285 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356094 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356094 SCANS=13067 51.258282 87203.179688 55.933929 68861.578125 56.184391 90828.179688 57.070869 363269.75 64.046631 84928.039062 68.303322 109811.921875 70.065903 95359.515625 71.086357 718367.5625 84.03994 156661.46875 84.045013 4940968.5 84.081413 1896280.0 85.028938 461534.875 85.101799 738265.0625 92.549377 141012.75 92.554138 170265.890625 98.060493 5004271.0 98.066963 157301.375 98.07016 132341.125 102.055489 1023215.9375 112.039642 96988.257812 130.049942 43335212.0 130.069702 236397.40625 130.086594 940925.375 144.174744 1082234.5 182.18988 637754.1875 184.040436 95146.507812 210.185104 20795144.0 210.218109 2561100.0 210.238739 74862.210938 214.179337 525047.0625 227.211578 10921916.0 228.195541 545144.3125 230.64682 90631.992188 232.190811 199073.703125 255.242767 463312.6875 256.19046 43571592.0 256.226013 4100788.75 256.247559 236352.46875 273.155426 357846.71875 273.167542 216573.265625 273.217041 48814604.0 273.250244 2520880.25 273.279083 331299.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016356095 PEPMASS=295.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-7-8-11-16-12(14(18)19)9-10-13(15)17/h12,16H,2-11H2,1H3,(H2,15,17)(H,18,19) INCHIAUX=PSEXKRHCKSBZPK-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356095 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356095 SCANS=13068 55.763531 1941.950195 58.93119 1944.210449 68.22142 1773.534668 72.94503 1687.105957 73.792488 1877.466187 75.212349 1779.737427 82.496964 2052.415283 91.218964 2150.404541 92.549599 2203.280518 118.068604 12195.230469 119.049141 2346.179443 120.053497 2071.91333 123.043968 4210.664551 124.036987 45633.070312 130.158539 5036.757324 131.162399 3723.379883 147.043839 3183.727295 147.097961 2262.164062 148.047302 3378.710938 152.03186 26333.417969 165.054352 6583.781738 166.057907 9114.675781 201.512161 2333.499023 233.199066 6455.404297 236.210815 7527.589844 237.215042 75463.882812 249.204041 38792.417969 250.177383 4343.660645 250.227951 4342.407227 251.208893 3994.398438 251.231583 4107.366699 252.162231 8810.798828 254.158691 3792.198975 254.226486 3921.614502 263.209808 3405.702148 265.225983 6181.57666 277.188263 665491.9375 277.249847 3806.313232 278.172241 142174.3125 293.221893 31464.974609 295.125793 5675.54248 295.198639 497212.21875 295.31012 30221.109375 319.199524 8155.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016356096 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-2-3-4-5-6-7-8-9-12-10-11(13)14/h12H,2-10H2,1H3,(H,13,14) INCHIAUX=RQSMGBAUYCTENZ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1015 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356096 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356096 SCANS=13069 50.54438 335343.59375 57.07069 4649999.5 57.982498 233727.640625 71.086227 9094415.0 71.090218 381487.125 76.035606 592926.875 76.039978 15096113.0 76.043892 181488.53125 85.101677 7836002.0 92.553963 435778.5 106.607262 264598.125 139.839172 246099.796875 144.851547 271929.65625 150.720749 241551.25 156.1745 99526048.0 202.141296 1308017.375 202.179855 194764864.0 202.210266 646319.25 202.219376 1385981.25 202.55484 282086.96875 213.105637 257981.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016356097 PEPMASS=202.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(=O)O INCHI=InChI=1S/C11H23NO2/c1-2-3-4-5-6-7-8-9-12-10-11(13)14/h12H,2-10H2,1H3,(H,13,14) INCHIAUX=RQSMGBAUYCTENZ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356097 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356097 SCANS=13070 50.516029 58499.738281 51.917389 47887.273438 52.81142 52979.164062 57.070751 1048741.875 71.086273 2120058.5 71.090218 106932.0 72.966278 61822.988281 76.035606 127820.679688 76.039993 2957084.5 85.101768 1738808.375 92.551224 210505.265625 108.897423 78931.125 134.522324 69821.03125 146.998932 75191.859375 148.261017 78164.65625 156.174606 21682268.0 202.141403 288962.96875 202.179993 40477388.0 202.210419 140273.578125 202.219406 288340.6875 216.503281 65888.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016356098 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H32N2O3/c1-4-5-6-7-8-9-10-11-17-12-14(19)18-15(13(2)3)16(20)21/h13,15,17H,4-12H2,1-3H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=ZHDPFBZZKGDBOL-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356098 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356098 SCANS=13071 52.7882 14239.724609 55.054859 13306.979492 57.070938 37587.183594 57.475342 14733.09082 71.086418 27529.160156 72.081551 158258.71875 75.310913 17517.443359 92.554413 24673.960938 115.780983 15136.283203 118.086433 339872.375 128.911819 18980.912109 129.102585 100493.6875 156.125153 35045.304688 156.147781 120548.3125 156.153702 78340.992188 156.174606 20728446.0 156.201584 142689.578125 156.208084 45288.28125 156.21698 33881.492188 156.23111 25656.683594 175.10704 27415.941406 202.18042 38335.679688 206.326828 17098.921875 223.005112 15634.273438 224.108643 15041.616211 242.210938 125669.742188 243.459305 15215.924805 255.242661 351090.5625 279.073273 15428.703125 283.216003 115078.742188 291.099121 16451.888672 301.24823 9729248.0 301.320374 62230.71875 301.655945 17686.490234 END IONS BEGIN IONS TITLE=CCMSLIB00016356099 PEPMASS=301.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H32N2O3/c1-4-5-6-7-8-9-10-11-17-12-14(19)18-15(13(2)3)16(20)21/h13,15,17H,4-12H2,1-3H3,(H,18,19)(H,20,21)/t15-/m0/s1 INCHIAUX=ZHDPFBZZKGDBOL-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356099 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356099 SCANS=13072 50.27499 110819.90625 55.768532 120916.296875 57.0709 265793.125 57.23362 132840.15625 60.056351 148660.671875 70.066002 179541.3125 72.081459 1188212.625 81.762749 138843.765625 87.394882 126223.4375 92.554169 254864.09375 95.32338 189143.578125 118.086456 2510468.5 129.102448 559288.875 156.117188 176972.71875 156.147522 1060857.25 156.174576 163768352.0 156.201065 1065014.25 175.107468 209897.59375 187.203232 169712.03125 196.205963 290439.78125 202.179611 245419.171875 242.210648 670539.4375 255.242584 2882158.5 301.248138 82056448.0 301.285339 351590.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016356100 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-2-3-4-5-6-7-8-9-17-14(15(19)20)10-13-11-16-12-18-13/h11-12,14,17H,2-10H2,1H3,(H,16,18)(H,19,20) INCHIAUX=CXDJXWFFSQCARA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356100 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356100 SCANS=13073 52.04105 106182.601562 56.050812 130088.914062 57.068901 136160.8125 57.070999 231587.34375 57.20277 118198.59375 57.462749 130936.195312 59.051991 597431.3125 60.108871 111214.335938 70.553192 402191.4375 71.086304 143253.328125 79.042007 127887.367188 81.045853 158967.140625 82.054176 767224.75 83.057114 566149.75 83.060944 28835502.0 88.039749 391987.0625 92.549767 453786.875 92.555107 163114.90625 93.045273 396438.75 95.055511 179012.96875 95.060791 10121545.0 109.063751 1308401.875 110.063873 227459.75 110.065399 135364.5625 110.071503 6371625.5 111.055588 548389.9375 112.087051 349717.875 124.086983 8399008.0 130.355499 128885.273438 139.05043 504597.375 142.158691 1845938.875 144.174591 1479301.625 154.159027 532240.6875 156.076309 380820.3125 156.174545 5011141.5 189.64682 170037.09375 200.164307 470883.96875 209.201233 277455.09375 219.18605 406095.84375 234.471634 257417.046875 236.107407 240888.34375 236.147858 684377.9375 236.162598 2303976.0 236.172409 2180659.75 236.211761 291770304.0 236.251648 1142991.75 236.261581 1968678.0 236.275497 701055.5625 236.289383 356435.5625 236.303238 262208.46875 237.971603 230230.5625 238.22728 21879372.0 246.197067 219320.375 264.206451 2271905.25 282.15274 1461747.125 282.16571 1329067.125 282.217133 189970752.0 282.268768 754988.3125 282.282135 1297644.625 282.300659 444875.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016356101 PEPMASS=282.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C15H27N3O2/c1-2-3-4-5-6-7-8-9-17-14(15(19)20)10-13-11-16-12-18-13/h11-12,14,17H,2-10H2,1H3,(H,16,18)(H,19,20) INCHIAUX=CXDJXWFFSQCARA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:291 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356101 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356101 SCANS=13074 59.052021 556189.6875 70.553307 319285.03125 82.054291 697710.5 83.060982 23499684.0 88.03981 313956.9375 92.549599 405712.90625 92.554932 303289.75 93.045387 377083.53125 95.055847 154849.5625 95.060837 8580724.0 97.017418 156949.453125 109.063744 766077.4375 110.063782 218129.296875 110.071518 5345843.5 111.055809 553762.75 112.087082 228334.4375 122.328239 243242.65625 124.086998 7366222.5 139.050552 459642.0625 141.38237 176516.734375 142.158981 1411905.875 144.174973 1380852.25 154.158737 421395.21875 156.174484 3815121.0 166.603119 183503.265625 200.16394 623558.125 209.200378 226500.1875 219.185333 517973.1875 236.148621 480949.4375 236.161987 1761384.75 236.172043 1130290.125 236.211838 248991616.0 236.251144 1634031.125 236.261093 1752792.25 236.27536 689640.1875 238.227432 18652234.0 238.262527 281899.6875 264.206818 1512246.25 279.926788 229673.21875 282.151794 988950.125 282.165222 621221.8125 282.217255 155377008.0 282.267426 1091703.5 282.281494 984299.0 304.66449 203187.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016356102 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H31NO2/c1-4-6-7-8-9-10-11-12-16-14(15(17)18)13(3)5-2/h13-14,16H,4-12H2,1-3H3,(H,17,18)/t13-,14-/m0/s1 INCHIAUX=IOWOSDRWTMOCMI-KBPBESRZSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356102 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356102 SCANS=13075 53.058418 305821.03125 53.060638 83194.515625 56.94772 90983.773438 57.068409 100684.46875 57.070831 392213.34375 64.559578 265224.4375 69.070557 486519.65625 70.066307 152591.21875 71.086258 602069.25 73.08931 95002.203125 76.916397 97770.257812 77.406807 97998.109375 84.082001 93503.023438 85.10157 413074.59375 86.091751 217446.671875 86.096992 3895084.75 92.552757 148205.171875 100.10627 175590.703125 100.11245 1719028.375 104.053291 246065.59375 128.107254 165787.734375 132.102203 687146.5625 142.159271 247259.6875 144.174744 604309.5 154.158478 132706.15625 156.174026 245532.640625 165.227417 102294.929688 168.321686 119209.703125 170.190063 209441.859375 171.192963 222656.609375 180.348221 134824.015625 184.205353 169157.390625 198.221741 237256.859375 199.181488 505833.71875 210.755325 160897.609375 212.194641 818379.8125 212.203857 668620.3125 212.237045 140788096.0 212.278946 932748.125 212.30278 142395.890625 213.19603 466574.40625 230.19397 1754751.75 252.451691 125000.859375 258.186859 3154843.25 258.242493 101012808.0 258.287384 678485.1875 258.298676 739581.8125 258.315186 258627.375 265.902191 143412.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016356103 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H31NO2/c1-4-6-7-8-9-10-11-12-16-14(15(17)18)13(3)5-2/h13-14,16H,4-12H2,1-3H3,(H,17,18)/t13-,14-/m0/s1 INCHIAUX=IOWOSDRWTMOCMI-KBPBESRZSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356103 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356103 SCANS=13076 52.827431 3873.350098 53.058392 12793.256836 53.060581 4016.031738 57.070671 14689.479492 64.559448 9774.470703 66.909439 4357.608887 69.070663 19856.076172 70.066673 6567.26123 71.086166 22862.185547 71.089592 5366.157715 84.081779 5289.411621 85.101646 17827.509766 86.041443 6152.391602 86.097008 137445.359375 92.551643 29475.138672 97.539543 4775.344238 100.112503 56206.628906 104.052963 7609.324707 108.343399 5287.169434 109.0495 5944.727539 109.223572 5118.091309 128.070862 5545.885742 131.698227 5638.897949 132.102051 24933.492188 142.159012 9668.498047 144.174454 21393.248047 170.189407 5850.864258 184.169968 14313.301758 184.205627 14704.447266 200.200562 14835.05957 210.201797 12321.407227 212.182312 16765.294922 212.237061 5574856.5 212.279129 33851.597656 212.302887 7271.392578 214.197815 11103.407227 230.193512 49073.429688 240.19426 7757.433105 240.231125 6536.698242 256.206207 11913.238281 258.186768 61232.1875 258.242554 3935135.75 258.288269 16132.794922 258.29892 27462.398438 279.001282 6324.641113 END IONS BEGIN IONS TITLE=CCMSLIB00016356104 PEPMASS=273.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCC(N)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-2-3-4-5-6-7-9-12-17-13-10-8-11-14(16)15(18)19/h14,17H,2-13,16H2,1H3,(H,18,19) INCHIAUX=NNWAYTSHIYGWEF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356104 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356104 SCANS=13077 52.155209 18724.216797 55.055721 21244.873047 56.050308 23815.126953 57.070789 152130.71875 64.046677 38612.015625 68.30304 41977.847656 70.065903 20854.550781 71.08625 363329.84375 74.060593 35244.457031 83.195847 27510.056641 84.044937 2287894.0 84.081299 339235.46875 85.028923 219669.96875 85.101753 347174.15625 86.060463 35582.394531 87.044128 21255.257812 88.03981 72115.140625 92.552078 171110.78125 95.012863 27832.349609 98.060417 2139644.0 102.048347 38312.246094 102.055298 1194583.625 102.062302 27683.390625 112.039574 68456.835938 116.745987 22717.892578 130.04985 18615920.0 130.070358 134065.15625 130.086288 206213.0 144.174606 474831.78125 148.060486 23650.822266 155.780823 27559.583984 182.174942 33486.492188 182.190201 311684.90625 192.882782 22124.837891 196.667358 22463.515625 206.841614 21976.878906 210.184952 8463079.0 210.220657 471280.65625 212.088379 23363.269531 214.149796 37330.003906 214.17981 2246255.75 227.211426 4577020.0 228.195709 184122.171875 255.243073 103418.125 256.13382 90066.867188 256.190308 16274803.0 256.224091 561106.3125 256.247498 89956.828125 263.802948 26624.482422 273.155487 118632.59375 273.167542 102317.679688 273.216827 18867792.0 273.247681 564021.4375 273.278839 125848.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016356105 PEPMASS=273.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCCCN)C(=O)O INCHI=InChI=1S/C15H32N2O2/c1-2-3-4-5-6-7-10-13-17-14(15(18)19)11-8-9-12-16/h14,17H,2-13,16H2,1H3,(H,18,19) INCHIAUX=GTOIMSKNUQJNAH-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1033 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356105 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356105 SCANS=13078 52.155209 18724.216797 55.055721 21244.873047 56.050308 23815.126953 57.070789 152130.71875 64.046677 38612.015625 68.30304 41977.847656 70.065903 20854.550781 71.08625 363329.84375 74.060593 35244.457031 83.195847 27510.056641 84.044937 2287894.0 84.081299 339235.46875 85.028923 219669.96875 85.101753 347174.15625 86.060463 35582.394531 87.044128 21255.257812 88.03981 72115.140625 92.552078 171110.78125 95.012863 27832.349609 98.060417 2139644.0 102.048347 38312.246094 102.055298 1194583.625 102.062302 27683.390625 112.039574 68456.835938 116.745987 22717.892578 130.04985 18615920.0 130.070358 134065.15625 130.086288 206213.0 144.174606 474831.78125 148.060486 23650.822266 155.780823 27559.583984 182.174942 33486.492188 182.190201 311684.90625 192.882782 22124.837891 196.667358 22463.515625 206.841614 21976.878906 210.184952 8463079.0 210.220657 471280.65625 212.088379 23363.269531 214.149796 37330.003906 214.17981 2246255.75 227.211426 4577020.0 228.195709 184122.171875 255.243073 103418.125 256.13382 90066.867188 256.190308 16274803.0 256.224091 561106.3125 256.247498 89956.828125 263.802948 26624.482422 273.155487 118632.59375 273.167542 102317.679688 273.216827 18867792.0 273.247681 564021.4375 273.278839 125848.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016356106 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-3-4-5-6-7-8-9-11-15-13(14(16)17)10-12-18-2/h13,15H,3-12H2,1-2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=HCLOPGJGYVEKGM-ZDUSSCGKSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356106 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356106 SCANS=13079 51.2341 423793.3125 54.80225 441975.25 56.05043 1311497.125 57.07093 813542.375 59.909302 398459.96875 61.011421 5444709.0 61.0144 499251.4375 69.048721 806753.75 70.065826 2375722.25 71.086029 1004711.875 71.847923 452265.09375 74.060692 482002.28125 79.778908 455026.84375 83.171768 433500.53125 85.029068 840124.9375 85.101929 1162522.75 87.026894 7663290.0 88.039902 947656.6875 92.551079 2006394.25 102.055206 1967583.375 104.053238 5926694.0 105.000816 1114171.75 105.037132 2350243.5 118.068176 736016.625 133.011047 1216373.625 133.031754 193119664.0 144.17453 1667172.25 150.057495 2700653.0 154.657364 637822.6875 156.174362 544416.25 182.190186 130612416.0 200.165558 800841.125 200.491653 498931.71875 201.582825 525163.625 216.178085 832323.625 220.285431 553039.8125 223.324966 450627.5 228.195663 31527560.0 230.146317 1265097.5 230.193451 185874592.0 247.78952 532838.375 276.198822 353008640.0 276.262512 2338160.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356107 PEPMASS=276.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H29NO2S/c1-3-4-5-6-7-8-9-11-15-13(14(16)17)10-12-18-2/h13,15H,3-12H2,1-2H3,(H,16,17)/t13-/m0/s1 INCHIAUX=HCLOPGJGYVEKGM-ZDUSSCGKSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:337 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356107 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356107 SCANS=13080 54.043709 82463.257812 54.7654 47323.375 56.0504 194395.984375 57.0709 171349.78125 61.011509 104401.59375 69.048668 67847.640625 70.065933 85075.203125 71.086304 159502.5 71.402946 47399.792969 73.011337 173422.84375 85.0289 56792.570312 85.101578 156804.78125 87.027008 269566.96875 90.037727 924204.625 92.550407 274138.21875 100.021912 155775.3125 104.053329 809850.5 105.037041 93509.742188 114.037727 84961.015625 118.032257 184430.0 122.924797 69022.789062 132.047943 216823.5 133.031769 5675279.5 140.422348 55978.136719 144.1745 405646.625 145.107605 61094.847656 150.058197 196057.53125 170.190475 84791.328125 182.190231 4936979.0 203.367722 63480.8125 216.134918 156776.484375 216.177887 25138938.0 226.162079 1259314.875 228.195663 947988.25 230.193527 5363267.0 242.211426 140938.9375 244.172531 373339.625 258.18869 214707.546875 260.82608 57621.730469 276.198883 37030556.0 276.262024 216645.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016356108 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Nonanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CCCN)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-2-3-4-5-6-7-8-12-16-13(14(17)18)10-9-11-15/h13,16H,2-12,15H2,1H3,(H,17,18) INCHIAUX=LULGCIINQXIFDF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356108 SCANS=13081 53.00106 178602.46875 57.070862 334906.8125 60.55212 194661.046875 70.065826 25168338.0 70.069031 366156.09375 70.071426 321970.5625 71.086197 718195.6875 80.18586 166344.71875 84.081253 1010507.625 85.10154 548711.3125 88.039658 497197.21875 92.549896 1015117.0625 98.060402 380353.0625 99.889793 188199.734375 108.13121 189141.375 115.086723 432464.75 116.07074 35797940.0 123.284866 198356.109375 144.17453 12694312.0 160.594177 207838.34375 196.20575 56836252.0 198.222504 332767.40625 200.164688 1078638.25 213.19339 194449.75 214.216721 334802.65625 223.216339 756974.5625 224.200821 245990.625 241.226944 40741288.0 242.145248 317339.15625 242.160034 759487.6875 242.210953 124589360.0 242.250397 663843.875 242.262314 751198.75 244.869049 209023.453125 259.196014 387088.875 259.237518 44297604.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356109 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Nonanal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCC(N)C(=O)O INCHI=InChI=1S/C14H30N2O2/c1-2-3-4-5-6-7-8-11-16-12-9-10-13(15)14(17)18/h13,16H,2-12,15H2,1H3,(H,17,18) INCHIAUX=ORDVGTSPIOMJIR-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1155 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356109 SCANS=13082 53.00106 178602.46875 57.070862 334906.8125 60.55212 194661.046875 70.065826 25168338.0 70.069031 366156.09375 70.071426 321970.5625 71.086197 718195.6875 80.18586 166344.71875 84.081253 1010507.625 85.10154 548711.3125 88.039658 497197.21875 92.549896 1015117.0625 98.060402 380353.0625 99.889793 188199.734375 108.13121 189141.375 115.086723 432464.75 116.07074 35797940.0 123.284866 198356.109375 144.17453 12694312.0 160.594177 207838.34375 196.20575 56836252.0 198.222504 332767.40625 200.164688 1078638.25 213.19339 194449.75 214.216721 334802.65625 223.216339 756974.5625 224.200821 245990.625 241.226944 40741288.0 242.145248 317339.15625 242.160034 759487.6875 242.210953 124589360.0 242.250397 663843.875 242.262314 751198.75 244.869049 209023.453125 259.196014 387088.875 259.237518 44297604.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356110 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-11-14-19-17(18(20)21)15-16-12-9-8-10-13-16/h8-10,12-13,17,19H,2-7,11,14-15H2,1H3,(H,20,21) INCHIAUX=OIVFRORBIXCQAI-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356110 SCANS=13083 57.07095 336733.8125 60.045212 118188.546875 61.55452 216619.03125 65.556419 89518.796875 71.08622 1129988.5 73.055389 225257.25 74.948067 97211.789062 85.101646 797519.6875 86.88546 131196.4375 88.039848 2457926.75 92.552879 223959.453125 103.054626 1328148.25 105.070099 1310476.875 107.049332 1029254.875 120.080963 16350630.0 131.049179 3363597.0 134.086014 156669.09375 134.096405 6370821.0 134.106827 166584.796875 142.158234 237204.53125 144.1745 1217447.625 149.026825 615684.8125 149.059662 913320.9375 156.174576 481009.84375 162.091019 445150.3125 166.086273 2262348.5 182.190323 1869706.625 200.145294 178823.015625 200.164352 5426955.0 200.183624 114905.84375 228.195847 2853349.0 246.168823 752540.3125 246.179337 674026.0 246.221405 113843952.0 246.262512 479099.8125 246.274277 846585.0625 246.319229 141242.71875 274.215973 434524.15625 292.079987 129163.828125 292.198395 3182877.5 292.226562 97335104.0 292.294861 602988.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016356111 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H29NO2/c1-2-3-4-5-6-7-11-14-19-17(18(20)21)15-16-12-9-8-10-13-16/h8-10,12-13,17,19H,2-7,11,14-15H2,1H3,(H,20,21) INCHIAUX=OIVFRORBIXCQAI-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356111 SCANS=13084 55.053299 36991.859375 55.055641 34882.429688 55.62254 27259.060547 57.068359 56815.011719 57.070789 293063.0 57.219231 25971.789062 58.043991 33375.296875 61.554211 138473.328125 64.648369 33291.808594 66.935051 33911.546875 69.706741 27866.167969 71.086288 647791.25 73.055313 130482.4375 74.024979 40558.375 79.054962 71901.109375 84.932793 30774.28125 85.101807 456857.0625 88.039871 324028.53125 91.055107 70921.453125 92.553871 110423.75 93.070312 38771.308594 103.054619 1217043.0 104.063988 33805.382812 105.070152 759287.0625 106.500214 29491.449219 107.049538 629606.875 117.069908 86199.515625 117.206261 33191.789062 120.063103 54687.671875 120.080963 10843556.0 120.099327 79268.742188 121.064743 44213.023438 130.506851 31852.859375 131.038986 63667.824219 131.049133 2222907.0 131.059219 49940.160156 133.065277 44631.875 133.638077 37121.371094 134.085846 66640.289062 134.09639 3865950.5 143.604797 38882.9375 144.174667 650763.25 148.074448 52977.511719 149.059769 626015.8125 156.174805 253048.203125 162.091553 285294.875 166.086136 1418002.375 171.274124 39113.007812 175.630859 31724.712891 200.164276 713271.5 246.110672 54667.902344 246.153046 148352.8125 246.169067 502933.03125 246.179276 425441.03125 246.221436 66927768.0 246.263046 282254.625 246.274399 483368.53125 246.289322 182524.96875 246.318527 80060.257812 274.215729 315318.84375 290.811005 39033.996094 292.158112 346090.5625 292.173462 244011.84375 292.226685 55181448.0 292.295319 320950.84375 292.314972 149434.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016356112 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-11-15-12-9-10-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17) INCHIAUX=AJUSUIBTMOSMAV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:517 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356112 SCANS=13085 56.486519 308503.0 57.06855 436656.1875 57.07103 1084176.0 59.28965 325584.5625 60.55164 1739504.25 67.049294 353550.5 69.086166 465170.84375 70.06208 767050.8125 70.065842 11010944.0 70.069633 773791.5 70.860237 376712.375 71.086227 1716506.125 84.081367 8127538.0 85.101601 919436.75 92.547882 762297.1875 92.554153 1508146.0 107.231972 430597.3125 109.560471 405830.34375 116.07077 7570451.0 119.958977 447144.25 130.753601 504826.90625 196.168549 2765786.25 196.205856 397659456.0 196.235397 1710751.125 196.243546 2921523.0 204.599182 481452.65625 240.40007 606314.75 242.145508 1663791.0 242.159744 5749816.0 242.170029 4837105.0 242.211136 802856768.0 242.251816 4003238.0 242.262741 5650566.5 242.277359 1976663.875 242.291641 1116656.75 242.305786 671867.625 244.042206 509984.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016356113 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-11-15-12-9-10-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17) INCHIAUX=AJUSUIBTMOSMAV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:267 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356113 SCANS=13086 50.421341 330642.53125 57.071091 907826.6875 60.551701 1587533.875 60.554611 447742.84375 70.062111 716800.0625 70.065826 9731422.0 70.06958 763613.8125 71.086197 1576062.5 84.081367 9506107.0 85.101723 1587399.25 92.548943 821123.3125 114.87178 423835.0 116.070976 6078359.5 148.10527 373591.78125 155.499222 432138.84375 195.801865 448408.8125 196.168854 2823696.25 196.205917 387859296.0 196.23584 1439418.25 196.243454 2705906.5 197.896851 512134.9375 242.144775 1905342.125 242.159958 5475156.0 242.170181 5016354.0 242.211182 780165696.0 242.251877 3027419.25 242.262833 5651075.5 242.277603 1729394.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356114 PEPMASS=264.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Nonanal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN1CCCC1C(=O)O INCHI=InChI=1S/C14H27NO2/c1-2-3-4-5-6-7-8-11-15-12-9-10-13(15)14(16)17/h13H,2-12H2,1H3,(H,16,17) INCHIAUX=AJUSUIBTMOSMAV-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356114 SCANS=13087 59.598339 1751.945801 64.71199 1975.93457 92.55027 9772.556641 107.026451 1959.359985 113.083817 10039.568359 116.987022 1933.200073 121.065361 2216.428223 128.070663 24978.625 133.031281 2710.122314 144.968658 2481.450195 191.118042 6563.849609 196.206284 6776.482422 218.188065 17833.888672 236.19809 6887.044434 246.115967 14075.524414 259.214691 2130.657471 264.170563 22888.525391 264.193207 510590.875 276.272583 2457.843262 END IONS BEGIN IONS TITLE=CCMSLIB00016356115 PEPMASS=232.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-8-9-13-11(10-14)12(15)16/h11,13-14H,2-10H2,1H3,(H,15,16) INCHIAUX=MIHGNSGJKVOBJY-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:1111 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356115 SCANS=13088 51.822029 30178.957031 56.050072 95952.335938 57.07066 155500.71875 60.04245 45718.761719 60.045212 501998.90625 61.754478 39756.445312 70.065643 142207.46875 71.086197 305978.78125 74.060707 273099.875 85.101807 268142.84375 88.039772 363838.5 88.318077 35067.898438 92.552727 231943.078125 105.089767 40281.664062 105.285217 40633.035156 106.04348 40672.253906 106.050148 599390.5 106.415192 44523.527344 117.069717 61216.039062 150.049362 43708.496094 168.174316 302335.15625 172.338013 38997.101562 186.185028 8204489.5 214.179794 3206188.0 232.142807 94524.125 232.190384 14565993.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356116 PEPMASS=232.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CO)C(=O)O INCHI=InChI=1S/C12H25NO3/c1-2-3-4-5-6-7-8-9-13-11(10-14)12(15)16/h11,13-14H,2-10H2,1H3,(H,15,16) INCHIAUX=MIHGNSGJKVOBJY-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356116 SCANS=13089 50.60458 28172.328125 56.050442 223282.609375 57.070721 385755.28125 58.046848 42204.289062 60.042431 70977.390625 60.045231 947700.5625 60.048321 57909.914062 66.637833 31916.441406 70.029739 39211.59375 70.065819 311847.84375 71.08255 54622.863281 71.086227 739034.8125 71.089867 23365.21875 73.601631 31666.314453 74.06073 571371.5625 84.044693 60894.699219 85.101738 559054.875 88.039841 802866.6875 92.550018 70905.15625 92.55468 37584.304688 94.302132 36376.835938 102.055161 191238.296875 102.840469 35453.496094 103.034813 37471.152344 106.050194 1496355.75 117.070084 125724.242188 168.174606 615376.9375 186.185074 16971522.0 196.169785 114188.007812 214.179825 6517485.5 232.080276 37434.773438 232.142166 220842.734375 232.19046 32452042.0 232.227356 143733.296875 232.238983 224206.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016356117 PEPMASS=246.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C13H27NO3/c1-3-4-5-6-7-8-9-10-14-12(11(2)15)13(16)17/h11-12,14-15H,3-10H2,1-2H3,(H,16,17) INCHIAUX=NWMAORKULGIOEL-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356117 SCANS=13090 51.427269 59668.503906 54.166309 52492.863281 54.481689 57600.253906 56.050369 541594.8125 57.070751 479092.8125 58.065811 62245.550781 59.9076 61140.398438 61.524731 64149.339844 61.550709 97637.203125 69.070557 68348.757812 70.065804 261816.0625 70.087936 60549.035156 71.082603 112246.078125 71.086243 1260365.125 72.081337 243068.984375 74.056671 88383.546875 74.060768 1572640.5 76.857162 59733.296875 78.805489 61634.191406 83.08593 96019.59375 84.081268 87016.1875 85.101784 1033227.375 88.076233 252150.578125 89.020508 68856.304688 92.033508 120347.078125 92.549889 108680.703125 98.060783 176385.28125 102.055344 1884387.125 106.04882 118554.007812 111.531097 66737.578125 116.070808 1068323.625 120.065712 717546.3125 120.080429 71672.476562 122.54155 64981.023438 142.159149 68373.445312 150.806915 65876.835938 172.169067 78824.5 182.190216 3622246.0 184.205872 257590.96875 186.185684 143278.796875 198.221619 339173.0 200.200745 19299134.0 200.22702 693161.125 202.17984 1082883.5 210.185211 2176601.75 210.205109 149074.8125 216.177887 387264.5625 217.180801 236847.421875 218.172226 5991539.5 228.19574 17795054.0 246.151962 112581.875 246.169739 1696168.125 246.2061 44529776.0 246.226303 1299496.125 266.454895 79893.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016356118 PEPMASS=246.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C13H27NO3/c1-3-4-5-6-7-8-9-10-14-12(11(2)15)13(16)17/h11-12,14-15H,3-10H2,1-2H3,(H,16,17) INCHIAUX=NWMAORKULGIOEL-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356118 SCANS=13091 56.05027 2997179.25 56.97662 323283.28125 57.070721 4006461.75 58.065948 477781.46875 61.550499 779411.5625 70.065712 1205482.75 70.137627 329447.03125 71.082558 570845.0625 71.086243 7572749.5 71.708733 371883.4375 72.081261 1374728.375 74.060738 12135261.0 74.8479 338225.53125 81.40551 334728.03125 84.044937 394506.03125 85.101768 7342018.0 88.076012 1208757.75 92.551132 942803.5625 98.060219 1388839.5 102.048409 409267.84375 102.055328 15082352.0 112.112587 426797.8125 116.070793 9496441.0 120.065697 5600983.5 126.190697 430539.59375 146.418518 394490.09375 154.159241 612677.8125 172.169144 430866.8125 182.173187 373854.125 182.190109 24839398.0 182.206741 847893.3125 182.323578 367025.5625 184.168625 504944.78125 184.205307 1476793.125 186.18483 452849.03125 200.200653 145403648.0 202.180023 8516320.0 210.184967 17920838.0 228.149353 618057.5 228.195541 140933568.0 246.153183 2427093.0 246.206055 372975488.0 246.259262 2638928.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356119 PEPMASS=268.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)O)C(C)O INCHI=InChI=1S/C13H27NO3/c1-3-4-5-6-7-8-9-10-14-12(11(2)15)13(16)17/h11-12,14-15H,3-10H2,1-2H3,(H,16,17) INCHIAUX=NWMAORKULGIOEL-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:903 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356119 SCANS=13092 53.795959 1720.883179 53.929241 1425.919434 57.07056 1643.372681 65.490532 1647.150024 66.479538 1966.759521 88.492722 1954.800293 89.894783 2166.687256 91.381851 1755.731934 92.549217 9261.076172 92.555458 3031.331543 97.040077 7116.724121 111.055603 6900.583496 119.08551 8310.176758 121.065468 1945.290039 125.034492 6319.340332 133.03157 4902.164062 137.938736 2602.780273 144.174591 7092.64209 195.185257 4325.333008 196.168579 2326.684082 206.151215 39600.5 210.110397 2173.184814 222.129807 3347.739746 222.196045 17307.6875 223.17836 3637.499023 224.162003 49671.429688 224.195572 10252.057617 228.945938 2210.187012 235.203522 7131.907715 240.206985 5454.993652 246.887833 1995.530884 250.174393 20255.53125 250.216354 1630.810059 250.225388 1824.163574 268.139496 5737.935059 268.185425 125809.585938 268.298981 26054.341797 END IONS BEGIN IONS TITLE=CCMSLIB00016356120 PEPMASS=331.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H30N2O2/c1-2-3-4-5-6-7-10-13-21-19(20(23)24)14-16-15-22-18-12-9-8-11-17(16)18/h8-9,11-12,15,19,21-22H,2-7,10,13-14H2,1H3,(H,23,24) INCHIAUX=GQUATTMKXLJGHW-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:284 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356120 SCANS=13093 57.07069 121024.742188 60.04541 311903.9375 64.627403 57282.050781 71.086273 333116.9375 71.452118 52419.863281 74.024521 159259.265625 75.062057 50703.695312 79.730049 53815.863281 85.101593 152249.421875 88.039886 5319498.5 88.044388 71803.429688 92.549393 121257.945312 92.554901 136092.90625 96.175484 64860.835938 96.979202 55291.570312 97.471169 53917.789062 112.832336 56357.253906 113.81691 69494.726562 115.054749 141098.53125 117.057518 169396.984375 118.065361 815778.25 130.065109 136302.140625 132.060379 251689.0 132.080811 39323252.0 132.096619 195455.90625 132.101639 285861.6875 142.065369 167535.4375 143.073608 127132.304688 144.044724 101738.679688 144.072083 68174.171875 144.080765 2181388.25 144.174622 904915.375 146.059952 13119252.0 154.158981 71037.632812 160.0755 192277.828125 170.059937 871681.375 188.035492 256667.234375 188.042297 192877.671875 188.070496 34675460.0 188.105453 238805.109375 200.125778 79759.21875 200.164383 12281466.0 202.180237 96901.257812 285.232208 1384684.625 331.237518 14651791.0 331.323883 232425.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016356121 PEPMASS=331.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H30N2O2/c1-2-3-4-5-6-7-10-13-21-19(20(23)24)14-16-15-22-18-12-9-8-11-17(16)18/h8-9,11-12,15,19,21-22H,2-7,10,13-14H2,1H3,(H,23,24) INCHIAUX=GQUATTMKXLJGHW-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356121 SCANS=13094 57.070839 453445.34375 60.04525 1522473.0 69.070648 224626.953125 71.086258 1124667.0 74.024529 441932.0 82.807426 247346.5625 82.869057 196217.953125 85.101639 1005330.25 88.039871 20703990.0 88.047707 265610.34375 90.932701 189983.875 92.549271 650977.0 92.555481 395709.9375 103.169983 176416.765625 115.054871 536315.3125 117.057137 1006680.6875 118.065323 3489446.0 127.14846 188156.328125 130.06575 679943.75 131.072845 210924.390625 132.060135 1131283.75 132.080795 177565872.0 132.096924 960317.4375 132.101501 1218906.375 142.065247 702093.375 143.073502 540542.0 144.044342 459687.0 144.080704 9887809.0 144.092255 274333.75 144.174683 3374749.0 146.059921 55125848.0 160.075684 676952.1875 170.059814 3384645.0 188.035233 1231871.0 188.043152 618825.4375 188.070465 158377616.0 188.098724 793075.875 188.105453 1119166.125 188.115646 365886.0625 188.135757 284014.40625 200.164337 57825392.0 202.180252 257894.953125 226.075516 177426.734375 285.232239 5641765.0 331.237488 80245080.0 331.318878 567797.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016356122 PEPMASS=353.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C20H30N2O2/c1-2-3-4-5-6-7-10-13-21-19(20(23)24)14-16-15-22-18-12-9-8-11-17(16)18/h8-9,11-12,15,19,21-22H,2-7,10,13-14H2,1H3,(H,23,24) INCHIAUX=GQUATTMKXLJGHW-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:629 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356122 SCANS=13095 50.711891 1933.613403 55.783321 2402.49585 70.083122 1766.89917 74.035896 2111.138672 80.535782 2107.650635 84.160454 2131.394775 92.552963 2660.520264 99.289291 2411.914795 130.159744 2068.941895 131.590164 2656.562012 160.128052 2214.755615 178.156372 58517.367188 181.059967 4124.546387 182.057465 32932.921875 196.167068 18601.689453 210.052963 21684.238281 210.22171 8417.910156 221.562134 2306.245361 222.14624 198843.5 263.172852 3641.660889 276.649109 2467.868164 307.200165 11369.676758 353.155823 3404.251709 353.219391 218691.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016356123 PEPMASS=308.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-13-19-17(18(21)22)14-15-9-11-16(20)12-10-15/h9-12,17,19-20H,2-8,13-14H2,1H3,(H,21,22) INCHIAUX=FGZIIRMNHBKBNN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356123 SCANS=13096 50.399349 245249.1875 57.07074 443883.71875 71.086243 2245890.75 73.143852 342292.375 81.380676 304493.71875 85.101959 1959797.375 85.10598 335042.25 91.054703 1187697.125 92.549698 1855594.625 95.049469 1824735.5 103.054764 490761.25 107.049873 424915.46875 119.049278 18808350.0 119.481613 378774.65625 121.064819 6101283.5 123.044113 36705784.0 127.648949 357022.0625 136.075546 15685755.0 137.059357 770071.5 144.174515 34088640.0 147.043839 29581738.0 150.091309 5267621.0 156.17482 521560.21875 165.054413 53355772.0 178.08609 797004.625 182.081207 1262274.125 200.164093 513740.71875 209.643005 327743.25 262.216064 169944992.0 262.273712 1061080.125 290.210083 1160699.125 308.148102 1241839.25 308.221375 171250976.0 308.277771 695102.0625 308.29541 1139028.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356124 PEPMASS=308.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-13-19-17(18(21)22)14-15-9-11-16(20)12-10-15/h9-12,17,19-20H,2-8,13-14H2,1H3,(H,21,22) INCHIAUX=FGZIIRMNHBKBNN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356124 SCANS=13097 57.070869 112984.429688 65.317146 36252.210938 65.417091 31585.041016 65.552994 40379.882812 65.695061 32301.15625 71.086128 166472.359375 75.397568 32639.755859 77.054024 70881.710938 85.101624 161287.03125 91.054657 164474.421875 92.551987 58213.640625 92.789787 36050.628906 95.049553 157162.84375 101.760178 39322.332031 103.054367 91676.789062 107.049347 43114.539062 115.4683 37393.226562 119.049316 2171502.0 121.05661 56939.09375 121.064934 723675.25 123.044167 4312842.5 136.075592 1663512.875 137.059631 94751.664062 144.174591 4589207.5 147.043915 3709780.25 150.091446 701432.3125 156.174286 118700.578125 165.054474 7308849.0 178.08667 74626.882812 182.080612 250021.015625 200.164688 79260.742188 202.308319 50838.976562 262.158173 166212.328125 262.171539 89065.570312 262.216217 22581642.0 262.273438 152713.0625 272.373077 39779.757812 290.210785 151987.375 308.148254 218313.28125 308.162201 150934.375 308.221527 27174380.0 308.280151 162187.640625 308.295105 177578.21875 END IONS BEGIN IONS TITLE=CCMSLIB00016356125 PEPMASS=330.203 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-13-19-17(18(21)22)14-15-9-11-16(20)12-10-15/h9-12,17,19-20H,2-8,13-14H2,1H3,(H,21,22) INCHIAUX=FGZIIRMNHBKBNN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:999 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356125 SCANS=13098 52.54311 1584.007935 54.24501 1589.147827 68.722816 1950.263794 71.012268 2371.806641 80.677673 2001.752075 84.334846 2080.495117 88.22052 2054.712891 90.157532 2132.175781 90.745216 2342.710205 92.336433 2577.810303 92.549057 4194.292969 92.554108 4527.50293 109.349373 2099.960693 119.846458 2379.080566 146.506271 2041.370239 159.040909 2714.654053 168.080612 3786.481689 169.083817 7285.726562 175.09761 72037.5 175.112686 3871.619385 178.731262 2170.479492 181.064682 2434.917236 185.209808 3336.127197 188.071075 3458.680176 196.155151 2169.742188 197.194778 2491.805664 202.179688 3114.759521 207.123474 2624.938965 248.212158 2757.862793 252.175064 2709.922363 253.177231 6691.966309 257.209229 7335.88916 267.193695 7757.9375 312.194244 2328.959717 313.198303 40343.070312 330.203064 355907.625 330.25824 21256.09375 330.324982 25506.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016356126 PEPMASS=244.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)O)C(C)C INCHI=InChI=1S/C14H29NO2/c1-4-5-6-7-8-9-10-11-15-13(12(2)3)14(16)17/h12-13,15H,4-11H2,1-3H3,(H,16,17) INCHIAUX=OYWKDBHNSVEMQW-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch1_P1_A2.mzML:scan:477 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356126 SCANS=13099 54.855469 178840.515625 55.055309 716974.1875 55.59277 176422.25 57.070709 1708096.375 61.055889 352989.25 70.066467 819594.25 70.116096 197616.25 71.082443 288403.4375 71.086227 2914678.25 72.081497 12075981.0 72.085587 440335.96875 74.024887 207085.9375 85.101646 1845739.75 86.091743 339108.4375 86.096977 6709123.0 92.550163 406550.875 92.555237 285779.3125 100.074829 171360.328125 114.091492 271002.96875 118.086502 3098199.25 142.158356 517512.5 144.174133 452123.34375 153.69458 227650.25 154.158905 312871.71875 170.190247 335612.75 186.421158 212023.484375 196.206711 474638.0 196.880829 262239.25 198.161469 487423.21875 198.183243 2864776.0 198.191208 1623159.5 198.221481 425098176.0 198.251785 2763962.5 198.25943 2948337.5 198.270737 1079007.25 198.280472 495472.96875 198.291382 405992.0 198.304108 228389.875 199.575943 258527.28125 216.177933 4326724.5 226.215652 356435.78125 244.117691 277582.9375 244.159866 284958.375 244.174072 2655918.75 244.183594 801942.9375 244.226837 258405760.0 244.268311 1598666.125 244.278915 1788540.5 244.293289 664537.375 258.266998 219825.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356127 PEPMASS=404.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)ccc1O INCHI=InChI=1S/C18H21N5O6/c1-28-12-4-9(2-3-10(12)25)6-19-18-21-16-15(17(27)22-18)20-8-23(16)14-5-11(26)13(7-24)29-14/h2-4,8,11,13-14,24-26H,5-7H2,1H3,(H2,19,21,22,27)/t11-,13+,14+/m0/s1 INCHIAUX=FQRLNHRARADISC-IACUBPJLSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356127 SCANS=13100 52.0219 2828.114014 59.101261 2312.12085 61.2598 2694.352295 67.666443 2693.952148 74.55529 2801.624756 79.364067 2642.781738 83.747231 2631.738281 84.046173 2764.276611 94.041458 3262.535156 99.044403 3903.859863 101.90097 3504.646484 111.044296 24030.234375 114.698959 3886.601562 117.055237 7164.760742 122.036438 22055.3125 122.060493 4082.095459 122.07151 5210.130859 130.272705 3582.323242 133.049896 5344.764648 136.06163 1397948.875 136.078537 9528.15332 136.083252 7718.213379 136.089569 4352.397949 137.037674 14418.112305 137.042496 11608.952148 137.059525 2380218.25 137.081543 15099.285156 138.063065 7869.674805 148.075195 6523.571777 149.284225 3735.378906 152.03096 16522.964844 152.056488 2034905.375 152.082321 14350.566406 153.041534 5487.144531 159.605881 3695.975342 214.123077 4485.910645 218.153748 34397.421875 245.090454 5325.350098 255.072876 18541.904297 268.045532 5204.199219 268.103485 987986.625 272.113708 78697.984375 288.074921 6708.271484 288.108368 183637.203125 293.198059 9664.489258 294.242096 7749.016602 326.146606 42814.207031 372.324158 12640.90918 404.164734 29119.003906 404.248596 4205.859375 404.30899 3982.497803 404.351624 35551.722656 429.154724 4344.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016356128 PEPMASS=404.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)ccc1O INCHI=InChI=1S/C18H21N5O6/c1-28-12-4-9(2-3-10(12)25)6-19-18-21-16-15(17(27)22-18)20-8-23(16)14-5-11(26)13(7-24)29-14/h2-4,8,11,13-14,24-26H,5-7H2,1H3,(H2,19,21,22,27)/t11-,13+,14+/m0/s1 INCHIAUX=FQRLNHRARADISC-IACUBPJLSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356128 SCANS=13101 52.829231 1855.855957 57.034 2243.463135 69.07029 2245.94458 72.410797 2886.246582 81.034218 5463.500977 92.551323 13665.283203 102.329033 2409.070801 107.629799 2555.365234 111.043983 3137.497803 122.059273 3006.585205 122.071083 8880.015625 132.084198 3297.344971 132.101837 7190.611328 136.061676 564462.0 136.074921 24925.130859 137.059601 192600.78125 138.062897 6255.529785 148.061569 21785.035156 148.075394 11318.044922 150.091354 6160.15332 160.112564 2849.272705 160.801147 2642.254883 162.035904 2860.018066 162.09082 2760.724121 172.241165 2932.004639 186.091019 3195.0271 216.138428 3399.000244 218.153885 62630.179688 230.153427 5108.894531 231.114395 4492.696289 232.168884 2994.575439 239.121765 2800.383301 248.163788 9787.90332 250.180038 8661.700195 258.18399 5720.729004 259.504608 3094.38501 268.104218 24917.011719 268.154541 4864.102051 272.11377 519980.34375 274.217651 8503.84082 287.552032 3292.667725 288.232758 6973.130371 293.196625 9704.204102 300.232452 5386.163086 301.236359 7815.845215 314.248566 3121.6875 315.254944 4399.571777 319.251343 5565.796387 333.260529 15414.674805 363.240295 7158.04541 372.325684 74752.210938 404.15567 322493.9375 404.248016 9994.015625 404.305176 3807.971191 404.350159 58260.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016356129 PEPMASS=290.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2c(O)cccc2C(=O)O)ccc1O INCHI=InChI=1S/C15H15NO5/c1-21-13-7-9(5-6-11(13)17)8-16-14-10(15(19)20)3-2-4-12(14)18/h2-7,16-18H,8H2,1H3,(H,19,20) INCHIAUX=VMWOCMGZCATNNP-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1295 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356129 SCANS=13102 51.024349 7913.755859 55.665562 9101.973633 56.862469 8655.462891 60.0158 7942.614746 71.495628 8427.53125 91.698212 9465.220703 92.551842 39654.015625 94.041573 45543.296875 113.070732 12727.483398 114.074341 11768.865234 122.036346 155426.296875 135.116776 12520.841797 136.039154 613034.5625 136.049896 19844.0 136.061295 30956.179688 136.075714 31785.701172 137.031082 26929.068359 137.037582 71550.015625 137.042603 59683.023438 137.059509 12417333.0 137.081512 82811.75 138.063095 29137.859375 139.065201 19217.466797 151.099335 15392.822266 154.049667 493446.0625 154.085892 32423.162109 160.078476 54957.078125 161.081589 17423.4375 174.674149 10102.416992 185.613495 11014.742188 202.12262 30634.292969 258.185516 55056.875 272.088104 15227.203125 272.137878 20503.228516 273.125946 10861.585938 278.512512 10576.952148 290.149658 56631.207031 290.210693 50365.375 290.24762 50236.257812 312.246887 11704.737305 END IONS BEGIN IONS TITLE=CCMSLIB00016356130 PEPMASS=290.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2c(O)cccc2C(=O)O)ccc1O INCHI=InChI=1S/C15H15NO5/c1-21-13-7-9(5-6-11(13)17)8-16-14-10(15(19)20)3-2-4-12(14)18/h2-7,16-18H,8H2,1H3,(H,19,20) INCHIAUX=VMWOCMGZCATNNP-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356130 SCANS=13103 51.023869 90817.015625 54.139771 48947.992188 63.570831 54452.695312 68.907341 50291.40625 69.113228 62659.480469 77.039047 129341.515625 81.070587 58966.273438 91.054764 66991.445312 92.549232 118495.710938 94.041473 466984.1875 95.228706 65507.820312 107.049316 75442.710938 122.036293 1474820.375 130.754227 60935.0625 131.081009 54292.472656 136.03923 5512128.0 137.01268 79055.671875 137.019562 119560.960938 137.03743 731893.5 137.042557 533922.0 137.059601 116767264.0 137.081573 740207.25 137.100311 96875.453125 149.457596 62082.546875 151.978088 67624.992188 152.474655 60483.78125 154.049728 4804559.5 156.615662 66629.429688 272.082123 207598.71875 290.093994 120471.960938 END IONS BEGIN IONS TITLE=CCMSLIB00016356131 PEPMASS=211.108 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNNC(C)=O)ccc1O INCHI=InChI=1S/C10H14N2O3/c1-7(13)12-11-6-8-3-4-9(14)10(5-8)15-2/h3-5,11,14H,6H2,1-2H3,(H,12,13) INCHIAUX=RFIXDJZKLPPHDU-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:469 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356131 SCANS=13104 51.023949 2348.126709 52.820099 2180.23877 57.56871 1901.861328 63.73518 1999.631958 66.047211 2022.541504 69.041656 2216.372559 69.045433 61029.757812 75.05584 2974.450928 75.559914 1940.780151 77.039574 2384.960693 87.055809 149449.09375 87.060204 2175.302246 92.548561 1998.470581 92.55336 5387.126953 94.041603 8974.920898 103.665253 2130.29126 111.064003 2877.569824 120.044357 7656.471191 122.036163 45273.449219 124.051712 3240.24585 137.019119 3465.996826 137.037155 13767.582031 137.048248 70042.835938 137.050323 61150.386719 137.05954 2604787.75 137.081314 18501.355469 137.087402 5314.86084 137.105728 2548.253418 138.063156 4740.210449 152.070404 317631.1875 159.931686 2263.342041 172.11441 2225.374512 211.107666 5063.240234 211.151352 3850.318604 END IONS BEGIN IONS TITLE=CCMSLIB00016356132 PEPMASS=272.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3nc[nH]c23)ccc1O INCHI=InChI=1S/C13H13N5O2/c1-20-10-4-8(2-3-9(10)19)5-14-12-11-13(16-6-15-11)18-7-17-12/h2-4,6-7,19H,5H2,1H3,(H2,14,15,16,17,18) INCHIAUX=LFLSCGLVSMEKGW-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356132 SCANS=13105 51.02393 14431.390625 54.83382 11711.518555 58.99572 11263.272461 64.987442 14641.780273 70.671082 11189.438477 81.045326 194406.65625 82.042068 16196.584961 82.048492 91238.726562 85.065353 118431.085938 86.068573 56880.960938 86.096786 24308.185547 88.076141 225829.015625 89.074471 12210.50293 89.079483 91078.617188 91.055389 14334.785156 92.549294 28366.703125 94.041351 23426.146484 98.096962 76448.0 99.099998 71998.710938 101.036972 13710.672852 101.042358 138409.96875 102.046028 85697.0625 106.920059 13687.286133 110.071678 135994.953125 111.07502 86257.25 116.107178 1207955.875 117.110573 1028202.9375 119.035156 37770.371094 119.052582 122473.015625 120.056297 69296.335938 122.036362 131376.78125 122.071381 1733088.875 123.055702 21299.251953 123.074982 1325784.25 124.087112 1006589.5 125.090637 891972.3125 136.027679 24131.328125 136.033859 45148.683594 136.04007 146378.25 136.044373 107681.585938 136.061707 21375076.0 136.078918 137206.296875 136.083389 160957.484375 136.089325 54938.519531 136.095383 24557.3125 136.101913 24721.324219 137.037476 78966.96875 137.05957 13634802.0 137.081741 91109.351562 137.087219 25852.361328 140.035767 21804.519531 148.078644 18479.685547 149.082779 18761.292969 150.094604 674767.6875 151.098267 643334.75 153.113312 270736.75 154.043381 23070.515625 154.117508 281320.5 156.058899 319376.40625 157.062759 277286.1875 161.082642 17373.964844 162.094513 70012.773438 163.097214 70659.726562 199.176193 13047.678711 211.108582 45971.035156 223.090118 20144.259766 223.110535 26394.171875 224.092865 149950.078125 240.116226 99597.65625 241.119186 910501.9375 255.13475 449328.3125 272.089417 13458.161133 272.098907 13073.700195 272.113007 62307.324219 272.162048 4218152.0 272.295044 21679.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016356133 PEPMASS=272.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_vanillin (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3nc[nH]c23)ccc1O INCHI=InChI=1S/C13H13N5O2/c1-20-10-4-8(2-3-9(10)19)5-14-12-11-13(16-6-15-11)18-7-17-12/h2-4,6-7,19H,5H2,1H3,(H2,14,15,16,17,18) INCHIAUX=LFLSCGLVSMEKGW-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356133 SCANS=13106 58.161121 2241.644531 58.995701 3853.664551 62.009201 2256.505615 67.055077 2651.385742 74.649719 2567.44165 81.045372 22944.121094 82.042313 2770.576904 82.048424 11349.40332 85.065224 23860.039062 86.068741 13231.738281 86.09684 7959.917969 87.099991 3591.889648 88.076202 19523.617188 89.079453 6201.257324 92.549911 10208.050781 98.096863 17810.632812 99.100182 16562.529297 99.509377 2885.803955 101.042282 32512.105469 102.045723 17650.523438 107.085289 2534.945068 110.071587 21556.859375 111.068237 3500.245117 111.075027 13044.313477 116.107147 239951.8125 117.110542 187084.984375 119.052673 18532.443359 120.056267 13271.724609 122.036369 10484.258789 122.071342 390478.5625 123.055763 37848.714844 123.074966 287250.0625 124.087128 144840.78125 125.090652 115492.414062 128.49704 2463.131348 135.116531 5656.545898 136.040009 9416.701172 136.04509 3522.923584 136.06163 1148794.125 137.059525 1119770.125 139.032608 4932.34668 141.047852 2761.516846 148.078033 3320.281982 150.094604 177852.390625 151.098145 164261.296875 153.113388 49247.652344 154.043381 6832.697754 154.097977 38065.632812 154.117142 67835.023438 155.046295 5987.47168 156.058823 66934.609375 157.06282 62029.78125 162.094376 10205.416992 163.097763 14310.347656 190.105972 2993.383057 196.079788 3159.39209 197.082397 5474.806152 211.108917 10704.998047 223.089523 6726.084473 223.109253 6003.542969 224.092346 38142.789062 240.116425 22676.824219 241.118973 191221.1875 254.132843 5261.617188 255.134735 131709.71875 272.060913 3730.768311 272.089722 3806.963135 272.095642 2705.802979 272.113068 11798.257812 272.161682 882441.5 272.295197 7211.916992 END IONS BEGIN IONS TITLE=CCMSLIB00016356134 PEPMASS=404.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O INCHI=InChI=1S/C18H21N5O6/c1-28-11-4-9(2-3-10(11)25)5-19-16-13-17(21-7-20-16)23(8-22-13)18-15(27)14(26)12(6-24)29-18/h2-4,7-8,12,14-15,18,24-27H,5-6H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=VOSIFZUHQCWGLR-SCFUHWHPSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1251 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356134 SCANS=13107 52.0219 2828.114014 59.101261 2312.12085 61.2598 2694.352295 67.666443 2693.952148 74.55529 2801.624756 79.364067 2642.781738 83.747231 2631.738281 84.046173 2764.276611 94.041458 3262.535156 99.044403 3903.859863 101.90097 3504.646484 111.044296 24030.234375 114.698959 3886.601562 117.055237 7164.760742 122.036438 22055.3125 122.060493 4082.095459 122.07151 5210.130859 130.272705 3582.323242 133.049896 5344.764648 136.06163 1397948.875 136.078537 9528.15332 136.083252 7718.213379 136.089569 4352.397949 137.037674 14418.112305 137.042496 11608.952148 137.059525 2380218.25 137.081543 15099.285156 138.063065 7869.674805 148.075195 6523.571777 149.284225 3735.378906 152.03096 16522.964844 152.056488 2034905.375 152.082321 14350.566406 153.041534 5487.144531 159.605881 3695.975342 214.123077 4485.910645 218.153748 34397.421875 245.090454 5325.350098 255.072876 18541.904297 268.045532 5204.199219 268.103485 987986.625 272.113708 78697.984375 288.074921 6708.271484 288.108368 183637.203125 293.198059 9664.489258 294.242096 7749.016602 326.146606 42814.207031 372.324158 12640.90918 404.164734 29119.003906 404.248596 4205.859375 404.30899 3982.497803 404.351624 35551.722656 429.154724 4344.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016356135 PEPMASS=404.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_vanillin (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O INCHI=InChI=1S/C18H21N5O6/c1-28-11-4-9(2-3-10(11)25)5-19-16-13-17(21-7-20-16)23(8-22-13)18-15(27)14(26)12(6-24)29-18/h2-4,7-8,12,14-15,18,24-27H,5-6H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 INCHIAUX=VOSIFZUHQCWGLR-SCFUHWHPSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:662 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356135 SCANS=13108 52.829231 1855.855957 57.034 2243.463135 69.07029 2245.94458 72.410797 2886.246582 81.034218 5463.500977 92.551323 13665.283203 102.329033 2409.070801 107.629799 2555.365234 111.043983 3137.497803 122.059273 3006.585205 122.071083 8880.015625 132.084198 3297.344971 132.101837 7190.611328 136.061676 564462.0 136.074921 24925.130859 137.059601 192600.78125 138.062897 6255.529785 148.061569 21785.035156 148.075394 11318.044922 150.091354 6160.15332 160.112564 2849.272705 160.801147 2642.254883 162.035904 2860.018066 162.09082 2760.724121 172.241165 2932.004639 186.091019 3195.0271 216.138428 3399.000244 218.153885 62630.179688 230.153427 5108.894531 231.114395 4492.696289 232.168884 2994.575439 239.121765 2800.383301 248.163788 9787.90332 250.180038 8661.700195 258.18399 5720.729004 259.504608 3094.38501 268.104218 24917.011719 268.154541 4864.102051 272.11377 519980.34375 274.217651 8503.84082 287.552032 3292.667725 288.232758 6973.130371 293.196625 9704.204102 300.232452 5386.163086 301.236359 7815.845215 314.248566 3121.6875 315.254944 4399.571777 319.251343 5565.796387 333.260529 15414.674805 363.240295 7158.04541 372.325684 74752.210938 404.15567 322493.9375 404.248016 9994.015625 404.305176 3807.971191 404.350159 58260.101562 END IONS BEGIN IONS TITLE=CCMSLIB00016356136 PEPMASS=246.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ccc(O)cc2)ccc1O INCHI=InChI=1S/C14H15NO3/c1-18-14-8-10(2-7-13(14)17)9-15-11-3-5-12(16)6-4-11/h2-8,15-17H,9H2,1H3 INCHIAUX=WXMJAZYKEJESRY-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:403 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356136 SCANS=13109 51.023819 31754.482422 52.031631 15913.374023 57.734001 12508.251953 65.03952 14864.03418 66.047203 17748.318359 69.43914 12427.801758 77.039238 22578.599609 79.054817 20403.429688 83.415367 12462.693359 90.536377 15216.353516 91.055069 20163.470703 92.049278 18708.722656 92.55307 77145.679688 94.041634 124294.210938 106.18161 17172.84375 107.049423 22655.113281 110.05265 26783.455078 110.060303 660284.125 122.036293 411403.5 122.06002 63782.777344 122.070084 20110.861328 131.619354 14041.092773 137.012589 30326.96875 137.031143 84528.648438 137.037445 221027.71875 137.042496 181222.875 137.059525 35694508.0 137.076874 190450.171875 137.081451 235042.6875 137.087952 89408.554688 137.100494 40935.847656 137.111481 19040.933594 138.063293 35505.410156 139.063934 14294.064453 164.111938 17485.748047 188.104904 17929.845703 246.108444 84483.945312 246.142914 151203.046875 246.186783 143017.5 246.242401 45965.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016356137 PEPMASS=502.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNC(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccc(O)cc2)ccc1O INCHI=InChI=1S/C24H27N3O7S/c1-24(2)19(23(32)33)27-21(31)18(22(27)35-24)26-20(30)17(13-5-7-14(28)8-6-13)25-11-12-4-9-15(29)16(10-12)34-3/h4-10,17-19,22,25,28-29H,11H2,1-3H3,(H,26,30)(H,32,33)/t17?,18-,19+,22-/m1/s1 INCHIAUX=YMRKFZLGQQEFHB-SOUXKNCUSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356137 SCANS=13110 55.297749 37546.207031 57.133202 41434.9375 58.05571 38996.519531 60.053322 39247.714844 64.780968 37138.269531 70.065826 462060.21875 86.006752 73154.328125 92.553223 281695.78125 96.04493 134829.4375 96.486893 44889.230469 107.049553 48476.992188 114.001068 12229357.0 114.03727 202120.5625 114.054893 55059.421875 116.070763 147166.53125 122.036453 183060.859375 122.060051 72835.289062 128.070602 78365.015625 134.059952 1004844.9375 137.005646 311832.40625 137.059616 16510056.0 138.064621 49285.273438 139.021149 146450.1875 142.049835 117075.4375 146.060013 64604.835938 160.032349 63292.121094 160.042526 2608108.75 162.055054 279096.15625 163.020493 65412.175781 165.036453 61849.863281 165.065674 603020.375 167.081512 154876.765625 174.054977 109626.445312 178.032242 159960.453125 180.047455 1171119.25 183.076202 151924.5 185.092545 70307.03125 187.052872 56284.859375 190.049545 1054337.25 191.016907 90248.304688 193.060791 513929.8125 200.349045 47833.5625 206.026596 207138.515625 208.04248 8379425.0 209.038849 69392.257812 211.054703 89594.679688 211.071136 2107692.5 213.065369 65984.015625 215.048111 235461.828125 216.101624 331157.21875 222.04538 122717.789062 227.047775 191110.046875 228.032379 63146.804688 234.021637 1206981.125 252.032425 64630.667969 255.042892 328194.40625 259.071503 97328.882812 275.084045 306644.9375 277.100342 314737.3125 303.078156 232247.140625 305.094635 604945.3125 321.089417 897651.8125 331.076294 106057.515625 349.084686 11611062.0 366.111115 871721.5 502.330719 133808.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016356138 PEPMASS=484.122 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1O INCHI=InChI=1S/C18H22N5O9P/c1-30-11-4-9(2-3-10(11)24)5-19-16-13-17(21-7-20-16)23(8-22-13)18-15(26)14(25)12(32-18)6-31-33(27,28)29/h2-4,7-8,12,14-15,18,24-26H,5-6H2,1H3,(H,19,20,21)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1 INCHIAUX=WCRKBTMYBIEYKG-SCFUHWHPSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:2270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356138 SCANS=13111 63.456619 2546.997803 71.794792 2959.717529 90.977028 3473.139893 92.551758 8117.34668 97.028717 11984.611328 102.715347 2712.315186 134.630508 2851.575684 136.061646 488610.84375 137.059555 175286.828125 148.061462 41458.882812 158.963928 4098.361328 168.323761 2718.382568 195.267609 2709.001221 201.325363 3161.005859 209.493729 2725.955811 226.952133 5023.897949 250.094833 3670.138184 272.11377 372508.09375 348.069641 104535.671875 378.142761 3150.210938 452.347412 3170.767578 484.122681 49265.753906 END IONS BEGIN IONS TITLE=CCMSLIB00016356139 PEPMASS=506.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)ccc1O INCHI=InChI=1S/C18H22N5O9P/c1-30-11-4-9(2-3-10(11)24)5-19-16-13-17(21-7-20-16)23(8-22-13)18-15(26)14(25)12(32-18)6-31-33(27,28)29/h2-4,7-8,12,14-15,18,24-26H,5-6H2,1H3,(H,19,20,21)(H2,27,28,29)/t12-,14-,15-,18-/m1/s1 INCHIAUX=WCRKBTMYBIEYKG-SCFUHWHPSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:2282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356139 SCANS=13112 51.57832 2476.373535 57.682072 2273.082031 61.121799 2664.436279 73.958794 2520.042969 80.487648 2425.184082 86.346764 2255.450684 92.550713 3436.36084 99.71991 2817.513428 112.026123 2742.05249 115.017868 2522.671631 119.010368 20841.154297 120.966331 21050.996094 121.247269 2886.274658 136.061417 10634.550781 137.059555 9921.233398 158.043442 21864.53125 234.997589 24356.423828 250.093002 9952.255859 272.114288 5814.042969 294.095459 97025.976562 329.338287 2713.63623 370.051636 44127.046875 386.144379 7639.337402 506.103546 25647.560547 END IONS BEGIN IONS TITLE=CCMSLIB00016356140 PEPMASS=486.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CN[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)ccc1O INCHI=InChI=1S/C24H27N3O6S/c1-24(2)19(23(31)32)27-21(30)18(22(27)34-24)26-20(29)17(14-7-5-4-6-8-14)25-12-13-9-10-15(28)16(11-13)33-3/h4-11,17-19,22,25,28H,12H2,1-3H3,(H,26,29)(H,31,32)/t17-,18-,19+,22-/m1/s1 INCHIAUX=KLHVVGJJFCTVRK-NXWNEQKCSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356140 SCANS=13113 50.444069 76500.8125 58.159039 69649.351562 60.16293 65616.6875 70.065857 537930.375 79.054848 232743.984375 90.372963 88579.703125 91.054832 201888.21875 92.548691 182775.453125 92.554703 184340.328125 94.041496 142200.171875 96.044746 137295.640625 106.065399 29406552.0 106.079971 160452.546875 113.548691 83143.117188 114.001091 1805428.5 114.037514 742066.8125 118.06517 493571.5 119.049393 92155.601562 121.010948 134468.328125 122.035957 423024.28125 137.059555 40224916.0 137.081039 240568.828125 142.050125 114145.3125 146.05928 554704.0625 147.026352 180510.421875 149.103333 86126.296875 160.04245 14664005.0 162.036743 119738.664062 164.052567 2425925.25 165.065445 593837.6875 174.054733 13095390.0 183.076508 96942.84375 187.053513 173963.171875 188.061615 235615.1875 191.081024 1517754.25 192.047501 12561519.0 193.060349 461418.84375 197.037064 95238.367188 200.105835 105064.71875 211.07074 1728231.875 215.047974 473365.53125 218.026749 722487.75 236.037735 179639.5 259.089813 491119.8125 261.105194 341069.3125 276.356842 98569.335938 287.084747 260021.578125 289.100891 255879.203125 305.094757 1022888.3125 306.075897 91103.335938 309.966736 92642.921875 315.079285 119289.992188 333.089447 1588237.375 350.11615 23526226.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356141 PEPMASS=260.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NCc2ccc(O)c(OC)c2)cc1 INCHI=InChI=1S/C15H17NO3/c1-18-13-6-4-12(5-7-13)16-10-11-3-8-14(17)15(9-11)19-2/h3-9,16-17H,10H2,1-2H3 INCHIAUX=VDUBPUQEGASSRX-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356141 SCANS=13114 51.02393 223212.546875 53.003189 102561.40625 54.010818 73169.523438 54.458111 71452.859375 54.461578 59521.871094 55.0186 90341.4375 65.039551 111871.671875 66.046951 180685.671875 77.039299 189420.953125 79.054787 126494.382812 80.1866 83433.703125 81.070709 95187.421875 91.054802 143251.03125 92.551247 452876.0 93.072517 84618.9375 94.041611 1468191.625 102.865929 109166.0625 105.295021 88160.1875 107.049698 155239.6875 122.036377 4044905.75 123.067413 550471.5625 124.075821 11631510.0 135.043381 126064.640625 135.892105 131111.109375 137.012939 316889.25 137.018204 102454.757812 137.031235 808778.0 137.03746 1876676.25 137.042465 1460828.625 137.05957 308235712.0 137.076782 1646794.0 137.081604 1960311.25 137.088043 563533.0625 137.09404 492296.28125 137.100342 348380.4375 137.110687 168235.8125 138.062927 758151.375 260.124298 145354.40625 260.200531 221227.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016356142 PEPMASS=248.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_vanillin (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2cc[nH]c(=O)n2)ccc1O INCHI=InChI=1S/C12H13N3O3/c1-18-10-6-8(2-3-9(10)16)7-14-11-4-5-13-12(17)15-11/h2-6,16H,7H2,1H3,(H2,13,14,15,17) INCHIAUX=TXQOGPVCFGAYDW-UHFFFAOYSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:1167 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356142 SCANS=13115 51.391689 1580.117676 54.832741 1802.230713 58.520119 1797.679077 59.690399 1534.582275 60.641041 1846.063721 62.749111 1894.205933 66.629921 2295.438232 66.835747 1722.08313 69.070641 3209.81543 73.468719 2072.445312 83.050003 3035.795166 83.061096 3749.331055 84.064453 2539.840088 88.822227 1979.591064 90.914673 1906.524658 92.550583 3103.940186 107.061043 5214.38623 110.060654 2802.813721 111.044434 19588.416016 112.034477 6265.631836 112.050781 922434.0 112.066788 6445.535156 112.076073 2704.585938 122.060081 4806.756836 124.074127 4060.177734 124.07695 11412.993164 124.08699 503618.4375 125.090729 414031.5 137.059586 171018.78125 137.081665 4053.61377 138.062637 5742.988281 138.090912 3084.739502 139.064804 5982.882812 148.086716 20356.771484 149.090576 25788.949219 165.113571 13671.407227 166.117081 19100.148438 173.826111 2175.704346 189.113892 3021.272949 190.117065 12371.272461 190.399994 2111.505371 206.139206 4113.543945 207.143509 19867.675781 221.793274 2530.473633 230.153976 5568.557129 231.143982 5317.413086 248.167801 38957.617188 248.199265 32959.265625 248.237411 2706.190674 END IONS BEGIN IONS TITLE=CCMSLIB00016356143 PEPMASS=500.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_vanillin (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2nc3c(ncn3[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)ccc1O INCHI=InChI=1S/C18H22N5O10P/c1-31-10-4-8(2-3-9(10)24)5-19-18-21-15-12(16(27)22-18)20-7-23(15)17-14(26)13(25)11(33-17)6-32-34(28,29)30/h2-4,7,11,13-14,17,24-26H,5-6H2,1H3,(H2,28,29,30)(H2,19,21,22,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=FIPTZHVNBGMYQN-LSCFUAHRSA-N PUBMED=vanillin_Amine_batch4_P4_C8.mzML:scan:2810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356143 SCANS=13116 51.768021 2389.98877 52.285469 2237.789062 56.390251 2347.044678 57.574749 2125.496338 58.364391 2633.927734 60.325298 2100.280518 61.36227 2115.774658 62.654179 2188.197021 63.441978 2413.605225 67.2752 2247.07251 70.722214 2412.573486 72.379784 2480.982178 73.45282 2560.647461 92.547989 3610.368896 92.553017 5303.821777 97.028816 6657.113281 99.930923 2748.658936 137.059586 78554.703125 152.044022 6081.355957 152.056564 152199.234375 164.035294 3028.89209 164.056488 113478.632812 272.898254 2712.294922 288.075684 5890.625977 288.108521 152587.71875 364.067871 4237.398438 423.338593 2963.840576 END IONS BEGIN IONS TITLE=CCMSLIB00016356144 PEPMASS=164.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCS INCHI=InChI=1S/C6H13NO2S/c1-5(4-6(8)9)7-2-3-10/h5,7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=RGEBFCQGWQDYHQ-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:438 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356144 SCANS=13117 53.009251 1260.030762 58.51128 1622.598755 58.995998 2307.232666 60.081509 4664.799805 61.011379 5669.674805 62.928711 1661.280518 65.286034 1616.824219 75.026962 519134.34375 76.022171 6717.403809 86.096916 3681.197754 86.99044 6596.924805 92.54982 2389.12915 92.554916 2054.070801 100.112633 2949.269043 104.016823 7844.813477 104.053093 3774.518799 104.07061 3576.93457 104.107208 5313.621582 105.000679 16267.162109 105.02021 3750.324707 105.070328 2520.787109 118.06871 21120.921875 118.662331 1516.966064 122.027008 22223.220703 130.086044 2400.431885 164.073898 54529.808594 164.09024 3382.707275 164.094391 5343.054199 164.110077 172485.28125 164.121826 3391.59668 164.141541 1672.464966 END IONS BEGIN IONS TITLE=CCMSLIB00016356145 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCS INCHI=InChI=1S/C6H13NO2S/c1-5(4-6(8)9)7-2-3-10/h5,7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=RGEBFCQGWQDYHQ-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356145 SCANS=13118 51.988831 8579.104492 53.264992 10406.098633 58.995831 101598.523438 60.081612 248542.265625 72.081238 47845.125 76.022202 430371.21875 76.026543 28261.859375 86.990433 378494.375 88.039917 22888.277344 92.551193 66478.789062 93.279114 10161.234375 99.136436 14070.397461 105.000748 893350.0 105.006569 14387.572266 118.068611 601176.5 118.075539 7796.774902 122.027077 1410561.5 123.011497 15521.449219 130.086319 98538.671875 147.047318 68564.5625 153.878174 11452.839844 164.073685 2626666.25 177.045609 12938.834961 END IONS BEGIN IONS TITLE=CCMSLIB00016356146 PEPMASS=164.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCS INCHI=InChI=1S/C6H13NO2S/c1-5(4-6(8)9)7-2-3-10/h5,7,10H,2-4H2,1H3,(H,8,9) INCHIAUX=RGEBFCQGWQDYHQ-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356146 SCANS=13119 61.011471 284737.78125 84.081383 5758.344238 84.919823 3244.490967 86.06076 5025.522461 86.990501 4836.917969 87.044273 4191.133789 92.552116 14065.902344 97.30529 3934.404785 104.053177 434224.59375 104.058792 6250.918945 104.0709 561211.875 105.001022 5755.479492 118.068687 78773.617188 122.00737 6017.432617 122.027069 8411.761719 130.086044 7751.655762 146.063309 4681.366699 164.073715 650620.8125 164.10434 5030.924805 164.152527 5721.951172 END IONS BEGIN IONS TITLE=CCMSLIB00016356147 PEPMASS=212.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O2/c1-8(5-10(14)15)13(2)4-3-9-6-11-7-12-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,14,15) INCHIAUX=KBAUEHHXDFFTLI-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356147 SCANS=13120 50.727798 4173.283203 52.602489 3903.981689 53.034168 4378.375 64.173309 4269.570312 64.237602 4082.039551 72.081383 15358.889648 81.045448 6461.080078 83.060959 36390.898438 83.065086 5721.817383 92.553391 25009.458984 95.060928 12964.150391 96.068619 332659.8125 96.073349 5098.73291 96.075058 3997.067383 97.076424 382819.53125 109.076271 619854.5625 109.084122 10452.985352 110.071533 60675.097656 114.127968 32991.003906 116.070679 15535.676758 124.086952 856102.6875 125.070648 20954.957031 125.094788 400582.46875 126.10257 545447.6875 126.550636 4961.871582 129.568817 4704.996582 130.085983 5543.069824 132.043823 15374.128906 132.110672 82036.71875 133.044632 65100.113281 141.065659 25929.644531 142.102615 16837.119141 144.065598 6516.196777 152.117996 5586.169922 153.065613 165767.4375 158.076691 7401.888184 160.113052 14756.201172 168.149307 1178098.625 173.20137 35740.996094 194.128769 81709.328125 212.139038 1356417.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356148 PEPMASS=212.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O2/c1-8(5-10(14)15)13(2)4-3-9-6-11-7-12-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,14,15) INCHIAUX=KBAUEHHXDFFTLI-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1591 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356148 SCANS=13121 55.625038 19185.021484 58.034851 15608.469727 72.081459 68931.789062 74.024391 24998.474609 83.060837 234919.375 86.015297 19540.945312 86.096786 37535.71875 92.550133 64391.804688 92.555313 22227.425781 95.060944 63364.847656 96.068619 1795133.125 96.07515 24668.382812 97.076431 1939798.625 99.091904 22469.736328 108.855743 18692.705078 109.076286 3437074.25 109.081917 73420.46875 109.970459 17668.357422 110.071533 334605.5 115.091423 23676.683594 116.070686 115847.820312 124.086967 4108863.0 125.071037 112768.703125 125.094788 2677323.75 126.102592 3000413.25 127.122299 26514.921875 130.391403 20317.101562 141.065689 157202.546875 144.658447 23200.560547 152.118195 29648.8125 153.065643 989739.375 153.07814 44537.136719 168.149307 6441056.0 168.179016 52739.503906 173.563873 19419.53125 194.128662 462316.28125 212.139053 7288895.0 212.154282 139414.484375 END IONS BEGIN IONS TITLE=CCMSLIB00016356149 PEPMASS=234.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C10H17N3O2/c1-8(5-10(14)15)13(2)4-3-9-6-11-7-12-9/h6-8H,3-5H2,1-2H3,(H,11,12)(H,14,15) INCHIAUX=KBAUEHHXDFFTLI-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356149 SCANS=13122 61.64962 2012.081543 74.341637 2373.064453 75.720284 1944.064941 81.985497 2256.325439 92.548714 5547.946289 92.554703 5931.051758 94.063187 31423.642578 97.076591 4999.544434 112.426117 2487.296387 119.058098 33891.285156 131.058563 3949.133545 132.080307 3879.49292 138.052383 664135.6875 138.074493 3145.142578 147.052505 3193.061279 148.083679 3387.808105 156.062439 3682.755127 174.099915 4891.240723 175.047363 19047.269531 185.646271 2614.23999 193.044281 3191.498779 195.146454 3799.882812 216.109024 3305.977783 234.120819 139061.65625 234.149963 4351.58252 234.153519 3572.467285 END IONS BEGIN IONS TITLE=CCMSLIB00016356150 PEPMASS=178.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Acetoacetate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CC(=O)O INCHI=InChI=1S/C7H15NO2S/c1-6(5-7(9)10)8-3-4-11-2/h6,8H,3-5H2,1-2H3,(H,9,10) INCHIAUX=DASHEPQXKDOVRA-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356150 SCANS=13123 54.462749 1587.273193 55.741928 1591.994263 56.050289 15853.079102 56.317429 1759.189697 57.06815 3059.509277 57.07074 43697.292969 57.799931 1838.60498 58.99588 15890.806641 70.904846 1950.93457 72.081413 6188.125977 73.011307 9893.148438 74.097122 75920.570312 74.100647 1266.603638 75.027069 3822.905029 76.022186 39893.351562 86.097031 14869.667969 86.990433 56217.507812 88.03994 3040.416016 90.017967 4832.980957 90.037697 322584.21875 90.967796 3399.391113 92.552856 8535.652344 98.096909 21671.171875 102.055031 5356.157715 103.666382 2205.757568 105.000778 121052.523438 106.068878 2702.54248 118.032158 66175.429688 118.068451 9876.306641 118.086517 7124.821777 118.998459 7298.997559 119.01622 3854.043457 122.027092 219303.21875 123.011047 2420.428955 132.084076 467682.28125 133.031967 4952.211914 136.022842 6532.987793 136.042511 136113.59375 136.053085 4938.803711 144.09137 2832.456543 144.10173 19473.357422 147.047638 4466.842285 148.633179 2220.357422 160.04509 2121.427002 160.077957 9448.541992 161.064514 4291.399414 161.078842 72970.460938 163.144821 1984.020142 178.072052 14149.487305 178.076355 12803.919922 178.089371 726044.1875 178.122375 6881.224609 END IONS BEGIN IONS TITLE=CCMSLIB00016356151 PEPMASS=217.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Acetoacetate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)CC(=O)O INCHI=InChI=1S/C10H20N2O3/c1-8(7-10(14)15)11-5-3-4-6-12-9(2)13/h8,11H,3-7H2,1-2H3,(H,12,13)(H,14,15) INCHIAUX=JVRGNAHBYOZNHQ-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1249 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356151 SCANS=13124 56.048389 1519.628296 59.036018 1752.96936 60.590549 1582.86499 72.081451 335387.1875 72.085709 5125.111328 76.076538 2214.254639 84.081207 5545.550781 86.097061 2320.592529 91.054619 2756.528076 96.089668 2192.032959 97.07621 4936.553711 98.079559 3373.49292 99.092041 7914.675293 109.076172 6879.332031 110.079552 4468.129883 114.091454 6614.26123 114.127617 2927.533447 118.086304 47288.742188 120.080521 2524.983398 129.102203 66386.429688 130.086258 2512.214844 139.086166 2130.033691 139.122177 1979.397339 140.106873 3659.393066 157.097198 14224.262695 157.132751 7496.626953 158.116318 2341.667969 171.148651 27962.402344 171.185303 2526.208008 175.107574 32867.878906 175.144135 4414.242188 176.073624 2506.61499 181.132263 4614.01416 194.140839 2270.694336 199.143417 12238.508789 200.08046 3696.974365 200.106384 3081.775635 200.163651 2540.279053 217.106796 17108.830078 217.153931 370453.90625 217.189804 21516.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016356152 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCCCN INCHI=InChI=1S/C8H18N2O2/c1-7(6-8(11)12)10-5-3-2-4-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=TXVWVAVETYVWPJ-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356152 SCANS=13125 58.065941 1848.878174 59.050041 1564.549683 70.065742 6641.794434 72.045174 2542.490723 72.08149 9266.863281 73.048447 3338.66333 73.076607 3563.085205 73.084824 2748.52417 74.088051 1557.855103 75.026917 2388.889893 87.092163 13647.318359 88.701027 1646.465332 98.096863 2974.149658 100.075943 12913.386719 101.107727 7889.652344 107.086403 1666.671265 114.091599 16112.555664 114.127838 8159.13623 115.087471 4468.238281 115.09494 41934.980469 115.13131 5359.109375 116.097183 56178.65625 116.134857 6470.103516 124.248367 1555.342041 129.128433 2952.403809 129.131088 1755.158081 129.13855 112395.5 129.148407 3797.289795 130.08606 3163.7771 130.122314 1868.836426 133.097473 4915.04541 144.10228 2981.690918 158.098099 3099.405273 175.110306 2122.522217 175.129059 2171.399658 175.144547 58508.25 175.17067 164084.578125 175.192566 2107.537109 END IONS BEGIN IONS TITLE=CCMSLIB00016356153 PEPMASS=175.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Acetoacetate (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)NCCCCN INCHI=InChI=1S/C8H18N2O2/c1-7(6-8(11)12)10-5-3-2-4-9/h7,10H,2-6,9H2,1H3,(H,11,12) INCHIAUX=TXVWVAVETYVWPJ-UHFFFAOYSA-N PUBMED=Acetoacetate_Amine_batch5_P5_F3.mzML:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356153 SCANS=13126 53.31377 2973.240479 59.061001 14200.713867 59.821579 3473.882568 60.08131 3955.000244 72.045143 22986.390625 72.081467 53385.914062 73.048447 34024.679688 73.084793 44237.960938 74.04908 24651.505859 74.088074 11662.044922 89.107567 7630.066895 92.551361 9161.59668 92.593323 3286.193848 98.096542 4197.753418 101.060303 5974.643555 101.071167 11096.271484 101.107857 9818.892578 114.09156 101157.15625 114.128029 55175.695312 115.088097 31167.199219 115.09494 477382.9375 115.123268 30821.777344 115.131432 50081.785156 116.097061 505476.0625 116.128113 4504.552246 116.134712 59507.496094 119.08181 25437.25 129.138611 7275.211426 130.105942 4373.450684 132.121216 13197.586914 133.097244 5792.635254 133.123672 13469.091797 133.161011 4319.508789 158.144577 6482.628418 175.144409 41486.085938 175.170776 1718160.375 END IONS BEGIN IONS TITLE=CCMSLIB00016356154 PEPMASS=194.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCS)C(=O)O INCHI=InChI=1S/C6H11NO4S/c8-5(9)3-4(6(10)11)7-1-2-12/h4,7,12H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=DPUVXWMXTYXQIV-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356154 SCANS=13127 58.993031 2360.384277 58.995838 30226.099609 72.766937 1771.086426 75.155991 1586.911377 76.022133 5012.264648 80.122078 1960.749268 80.759132 1764.246948 85.006599 3294.247559 85.011223 33174.257812 86.985153 4204.314453 86.990433 85094.796875 88.03981 4438.04541 88.368736 2043.763184 90.047157 2373.671631 90.055473 165746.21875 90.059883 2939.973389 91.054749 2295.882568 92.551643 5152.270508 93.609169 1995.173706 102.037529 120501.328125 102.055428 3430.26001 105.000793 118467.375 114.05513 5881.749023 117.048401 4812.138184 120.047913 12275.597656 130.032425 3104.510986 130.681122 2269.442871 131.016129 60484.257812 132.028946 11786.054688 134.007004 8926.355469 134.044586 2727.803467 135.043671 9362.489258 148.0112 2738.979248 148.023407 9442.741211 148.042496 847738.5625 148.11116 11695.521484 155.137283 6676.611816 158.026749 2470.708496 160.060211 4937.84668 166.097137 2209.785645 175.979767 2063.167725 194.030899 4293.350586 194.04808 112960.867188 194.066132 2467.140625 194.118164 24609.462891 194.153717 5021.080078 END IONS BEGIN IONS TITLE=CCMSLIB00016356155 PEPMASS=194.048 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCS)C(=O)O INCHI=InChI=1S/C6H11NO4S/c8-5(9)3-4(6(10)11)7-1-2-12/h4,7,12H,1-3H2,(H,8,9)(H,10,11) INCHIAUX=DPUVXWMXTYXQIV-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:2575 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356155 SCANS=13128 58.306339 64979.042969 58.995819 475207.46875 63.47776 46835.640625 76.021973 104994.882812 83.312241 59454.109375 85.011177 913889.8125 86.990417 1531537.625 90.055481 3148514.5 92.553612 233667.71875 102.030746 133897.25 102.037552 3236886.75 102.042923 40920.902344 102.055412 96877.898438 105.000847 1940228.625 105.856293 68960.835938 114.055351 93739.3125 120.048126 390628.65625 128.533829 68264.09375 131.016037 1299952.375 148.018158 143007.203125 148.042526 23122084.0 191.693939 72514.546875 194.04805 2006954.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356156 PEPMASS=238.038 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NC(CS)C(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6S/c9-5(10)1-3(6(11)12)8-4(2-15)7(13)14/h3-4,8,15H,1-2H2,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=RENDJFVSJHRCDM-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:3328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356156 SCANS=13129 57.87513 1604.794312 58.99292 1585.119263 69.039017 1673.914673 71.152863 1608.100586 74.024384 2156.307129 76.177803 1593.241211 85.059464 1634.129883 86.006531 2780.55127 86.99025 4842.668457 88.03994 11317.760742 91.054733 2366.854492 92.553627 2092.324707 105.000763 6671.885742 116.034393 8756.325195 120.437393 1782.579712 132.011322 41150.90625 134.044815 20430.958984 146.027252 2263.977051 168.926651 1731.068359 174.021927 15832.722656 178.016647 16641.931641 192.032394 54505.386719 192.085464 3505.817871 238.013687 3067.515381 238.037857 12314.458008 249.61618 1985.637573 END IONS BEGIN IONS TITLE=CCMSLIB00016356157 PEPMASS=191.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-2-1-3-9-5(7(12)13)4-6(10)11/h5,9H,1-4,8H2,(H,10,11)(H,12,13) INCHIAUX=DEBQTLDERYMYQH-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356157 SCANS=13130 59.061279 5147.535156 60.045181 3760.077637 61.011452 20151.388672 61.07476 2131.189697 63.499889 2067.822754 72.045143 23332.478516 72.08152 50331.042969 72.098572 7247.552734 72.201477 3024.482178 72.574173 2246.731201 75.027008 19578.951172 76.03035 6532.098145 77.022667 7369.30957 84.562012 2745.130615 85.076576 327178.0 87.08123 2770.518311 92.053459 3770.489746 92.552643 10770.043945 97.44957 2736.842529 98.09687 3165.173828 99.109016 6458.03418 100.112617 7868.439453 111.367462 3169.652344 114.091553 608971.625 116.108032 3522.372803 118.073753 4248.759277 119.080933 3425.864502 131.081436 185595.984375 131.102661 2925.933105 131.117844 150525.34375 131.127991 4644.898926 132.083984 38124.660156 132.101181 2744.815186 145.097015 351692.03125 164.151596 4440.429199 164.299622 2692.374756 174.091278 29852.554688 191.092712 2702.503662 191.102722 56310.648438 191.120804 556088.75 191.135971 10612.867188 191.156769 3986.713867 END IONS BEGIN IONS TITLE=CCMSLIB00016356158 PEPMASS=191.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H14N2O4/c8-2-1-3-9-5(7(12)13)4-6(10)11/h5,9H,1-4,8H2,(H,10,11)(H,12,13) INCHIAUX=DEBQTLDERYMYQH-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:537 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356158 SCANS=13131 58.63871 3649.656982 59.06126 24450.476562 61.349579 3563.076416 75.38945 4323.610352 85.066017 6398.962402 85.076591 1134900.75 85.082123 9105.046875 92.553223 9401.570312 103.193939 4676.284668 104.058342 8677.308594 108.047867 6225.234863 114.091507 55323.941406 117.065804 8251.474609 118.073669 16617.648438 119.082397 10379.054688 129.801178 4358.570312 131.081482 693529.625 131.117889 13632.913086 140.322891 5290.255371 145.097015 1306709.875 155.720688 4987.521484 191.102219 229845.640625 191.120789 66832.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016356159 PEPMASS=296.098 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C[C@H](NC(CC(=O)O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C10H17NO9/c12-2-5(8(17)9(18)6(14)3-13)11-4(10(19)20)1-7(15)16/h2,4-6,8-9,11,13-14,17-18H,1,3H2,(H,15,16)(H,19,20)/t4?,5-,6+,8+,9+/m0/s1 INCHIAUX=MWVFGYPPRNCTAB-GUSONKAWSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:2054 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356159 SCANS=13132 51.84404 1611.627686 88.039719 3798.437256 96.045242 2257.067627 97.028702 3064.01416 99.044518 2541.271973 102.074409 2026.347046 109.075851 2663.807617 124.087051 5820.307129 126.102478 4142.055664 127.038811 2582.707764 128.033539 2912.030762 130.050461 2733.938232 134.045013 5201.563477 154.049667 2928.687988 160.060822 3355.936035 170.044556 4756.535645 172.572815 2349.924805 176.054932 5533.280762 182.043991 2627.200195 188.054977 9059.716797 192.095276 2165.70166 196.060379 2227.365967 212.055145 27345.71875 214.07019 5824.01709 218.067352 4904.501465 221.970367 4010.025391 232.08107 8564.126953 242.066086 7438.79541 252.242966 7410.869629 260.075623 20754.642578 278.08667 35439.59375 296.232269 10771.489258 END IONS BEGIN IONS TITLE=CCMSLIB00016356160 PEPMASS=252.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6S/c10-6(11)3-5(8(14)15)9-4(1-2-16)7(12)13/h4-5,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5?/m0/s1 INCHIAUX=OILWKPWXXCSNRN-ROLXFIACSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:3051 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356160 SCANS=13133 50.041882 1445.758789 50.273769 1436.375122 55.735641 1648.105713 56.050171 7234.241211 73.011337 5947.514648 73.473778 1764.679565 75.026787 2183.945312 88.03978 3035.323975 92.551567 2961.100098 100.021919 4149.394043 114.055313 1957.556763 126.055 4902.036133 132.01857 1866.120239 134.0448 4595.748535 142.032104 6135.119141 146.026962 55652.109375 154.049759 13763.304688 160.042938 13856.676758 170.026718 2563.472656 172.06012 15952.483398 174.022339 4920.177734 188.037689 26108.800781 192.03215 30845.158203 206.047958 145820.421875 206.135788 2630.802246 234.042923 4920.669434 252.053482 32125.162109 252.242966 4806.922852 270.249878 2181.14917 END IONS BEGIN IONS TITLE=CCMSLIB00016356161 PEPMASS=252.053 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(N[C@@H](CCS)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6S/c10-6(11)3-5(8(14)15)9-4(1-2-16)7(12)13/h4-5,9,16H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5?/m0/s1 INCHIAUX=OILWKPWXXCSNRN-ROLXFIACSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:3359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356161 SCANS=13134 56.050308 4620.802246 62.94598 1732.983398 65.523148 1695.157349 73.011147 2812.73291 73.833344 1682.26416 78.126358 1791.314209 81.588516 2079.573242 85.637802 1949.685913 92.552902 2006.132324 99.026703 2970.46875 100.021759 2195.203613 109.770653 2332.632812 122.026466 1929.716553 126.054298 2688.089355 134.044861 5227.768066 142.03241 2353.179932 146.026917 22151.433594 147.712265 2032.981445 148.977371 2393.182617 154.049667 11215.349609 160.043106 11119.78418 162.057999 2180.880371 172.060211 11739.439453 188.037262 21244.466797 191.211624 1929.596313 192.032532 5822.461426 194.037231 1954.097168 206.032425 1729.462891 206.047958 94502.03125 206.067566 4405.431152 206.101181 2820.010498 206.133072 2730.138672 222.438095 1882.637451 234.016403 2213.300049 252.052994 11899.041992 252.105942 2791.861572 END IONS BEGIN IONS TITLE=CCMSLIB00016356162 PEPMASS=242.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCc1c[nH]cn1)C(CC(=O)O)C(=O)O INCHI=InChI=1S/C10H15N3O4/c1-13(3-2-7-5-11-6-12-7)8(10(16)17)4-9(14)15/h5-6,8H,2-4H2,1H3,(H,11,12)(H,14,15)(H,16,17) INCHIAUX=JELYBZSGHRWFNQ-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:2245 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356162 SCANS=13135 58.161369 45509.289062 59.405022 41734.855469 78.288544 58538.21875 87.61058 54788.183594 92.550667 114601.4375 95.060997 100636.25 96.068611 3854915.25 96.075119 57683.601562 97.076401 1325472.625 102.055397 61065.460938 109.076271 2025932.875 109.082062 50034.515625 110.071564 775025.0625 120.18206 57738.15625 124.086937 7664837.0 125.070953 695540.5 125.0793 65243.203125 125.081093 58854.746094 125.094757 5684690.0 125.108147 86355.210938 126.102547 1644618.25 140.06958 95511.53125 141.065552 91650.117188 146.04483 73557.320312 152.117859 412971.28125 153.06572 913599.8125 155.051804 54014.011719 155.081421 56918.742188 165.837997 59205.660156 169.084274 293265.0 170.09227 314025.6875 180.112228 342017.59375 181.097839 65177.097656 196.107498 74009.796875 198.123352 922722.625 205.178101 56078.988281 242.113022 18534008.0 250.425232 57384.730469 END IONS BEGIN IONS TITLE=CCMSLIB00016356163 PEPMASS=286.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H15N3O6/c1-14-5-12-4-6(14)2-7(10(17)18)13-8(11(19)20)3-9(15)16/h4-5,7-8,13H,2-3H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8?/m0/s1 INCHIAUX=JZAHDBPFDDNAHB-JAMMHHFISA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:2494 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356163 SCANS=13136 65.721184 2845.986816 68.792229 3031.609863 69.191597 3052.516357 71.524849 3067.124512 90.9813 3045.341553 92.552673 5768.54541 95.060783 9138.795898 96.062309 6510.555664 96.068611 176490.59375 97.076439 89864.375 105.070282 8079.53418 109.076263 83245.132812 110.071518 25565.599609 110.084137 5256.479004 111.055946 3464.119873 116.820908 2991.237061 124.086952 427784.375 125.070969 44528.371094 125.094849 72396.539062 126.102631 93557.09375 128.033768 4172.963379 136.022308 3934.641357 138.102264 3042.62207 139.919464 3219.396729 141.066132 3162.641602 144.028717 3928.530029 144.182953 3377.572754 152.11763 5984.304688 153.065628 57550.761719 154.073624 6301.840332 155.081329 12071.886719 169.084305 27161.542969 170.092056 31615.716797 172.023987 7192.218262 180.113342 8305.619141 181.096725 5771.024414 182.091629 4090.216309 190.033966 5075.246094 196.107681 24025.787109 197.116257 4619.019531 204.113464 5700.440918 224.102814 51366.832031 226.158325 5084.307617 240.086868 11961.96875 242.113022 38917.332031 250.100204 6351.584473 251.199005 3958.769775 268.090851 6642.933105 268.129395 26830.962891 286.102875 1167450.5 286.157501 9112.59082 286.16687 10347.344727 END IONS BEGIN IONS TITLE=CCMSLIB00016356164 PEPMASS=308.088 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=Cn1cncc1C[C@H](NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H15N3O6/c1-14-5-12-4-6(14)2-7(10(17)18)13-8(11(19)20)3-9(15)16/h4-5,7-8,13H,2-3H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t7-,8?/m0/s1 INCHIAUX=JZAHDBPFDDNAHB-JAMMHHFISA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:1884 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356164 SCANS=13137 55.449429 1606.234009 60.258759 1831.671875 69.674828 1812.095703 73.653862 1617.097534 76.022301 26511.699219 77.929947 2110.651123 84.04496 8997.098633 90.977333 3753.729492 92.246384 1871.328613 92.549843 3565.196045 92.554626 2323.857422 107.867287 1889.084595 116.01667 9168.292969 117.987846 2628.019043 130.049591 14742.830078 142.031876 7189.682617 142.898041 1963.474731 144.011307 10687.981445 156.026764 7395.26709 158.316391 2360.517578 162.021774 52306.785156 168.026184 2202.556152 170.027237 5394.884277 174.100403 2667.687988 175.047775 22342.837891 179.048325 47132.511719 187.052979 2771.168945 192.074051 22746.681641 212.016876 7750.141113 218.089676 4495.589355 231.044403 3313.818848 233.058792 17018.712891 240.418442 2315.586426 245.060623 3588.745605 290.078369 2314.101074 291.063019 2880.887695 308.057526 9999.62793 308.086304 89685.96875 308.306488 6147.108398 309.041626 2498.783203 END IONS BEGIN IONS TITLE=CCMSLIB00016356165 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-13-3-2-8-5(7(11)12)4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=MHOKACRQOUSCIZ-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:1529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356165 SCANS=13138 56.050301 2038.457153 63.886452 1582.804321 64.486397 1493.938721 67.834007 2370.26001 69.904892 1456.762207 70.066048 1741.497925 71.982788 120317.609375 73.011223 5792.024902 75.026863 6414.086426 82.065582 2838.815186 89.896683 1575.417847 90.037621 7643.268066 90.055443 6576.601562 90.977142 11285.416016 97.076233 3352.233154 100.039658 2003.066162 100.07576 2174.427734 102.055237 4251.574707 104.071053 2694.692139 107.049156 4432.290039 109.075867 2766.093994 116.053047 87257.421875 116.061333 3729.246582 120.747803 1774.201538 126.101921 2156.843506 128.070526 25290.947266 132.08075 3149.627441 134.063309 2934.963135 144.04747 17882.277344 162.058105 447553.375 162.086914 2147.313965 167.115036 2725.293457 169.094498 50833.144531 170.07814 3739.061768 172.042801 2283.104492 190.053085 3108.511719 190.10733 10274.764648 204.082703 1802.860352 208.041 3359.216553 208.063644 54531.6875 208.132965 2990.990234 208.181152 11916.081055 END IONS BEGIN IONS TITLE=CCMSLIB00016356166 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-13-3-2-8-5(7(11)12)4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=MHOKACRQOUSCIZ-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:2160 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356166 SCANS=13139 50.406479 1457.408325 55.368931 1510.635864 55.549671 1816.107666 56.050381 2421.387695 70.065804 4016.735352 73.011353 10797.103516 73.327583 1597.899536 75.026993 10659.402344 82.065536 3012.186768 82.282188 1701.372803 84.955467 2211.823975 84.960297 29880.857422 90.037857 10107.125977 90.055481 11995.922852 97.076149 5423.92334 100.039543 5808.191895 102.055237 4241.48877 102.970306 11153.681641 107.049347 2461.119873 109.076202 6565.483887 112.112389 2168.156738 116.053047 157336.359375 120.980988 12689.716797 125.98645 6237.098633 126.10244 8435.217773 126.58651 2000.851807 128.070694 34551.234375 129.203445 1981.675659 132.080887 5512.544922 134.063324 4711.905762 138.990921 3989.293213 143.996689 30454.380859 144.047699 28189.726562 152.118103 2737.417969 155.621429 1784.866821 162.007004 8279.333008 162.030228 5220.522949 162.058167 722497.25 167.012543 2362.146729 167.295792 1865.881836 179.29335 2408.597168 190.053223 5630.369141 208.063705 101074.054688 208.093643 2839.787109 208.132446 7609.62793 208.180679 40704.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016356167 PEPMASS=208.063 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-13-3-2-8-5(7(11)12)4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=MHOKACRQOUSCIZ-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356167 SCANS=13140 58.995911 4502.804199 68.873756 1488.114624 75.026833 7311.106445 78.015961 1881.706909 85.011307 9478.080078 86.513397 2133.589844 86.990463 16877.361328 90.055382 6417.145996 92.552879 5781.047852 102.037613 34771.269531 102.055107 3432.016357 104.070999 39104.796875 105.000801 16292.105469 109.076263 2706.99292 115.046013 2312.409912 115.067223 1975.250488 119.016434 5863.29541 126.102158 2020.787476 130.085785 2786.123779 131.01622 10818.525391 145.031204 2545.735352 146.117661 5668.495117 148.042557 133325.109375 148.097168 1995.570435 151.206573 1755.679077 162.058151 196264.296875 164.479813 2025.039429 167.043137 3299.314209 169.080688 3110.442383 169.094711 29571.632812 171.781616 1892.539185 190.089279 35525.292969 208.038406 14427.163086 208.063599 41716.382812 208.098175 5202.030273 208.154083 19403.080078 208.180603 18288.464844 END IONS BEGIN IONS TITLE=CCMSLIB00016356168 PEPMASS=208.064 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C7H13NO4S/c1-13-3-2-8-5(7(11)12)4-6(9)10/h5,8H,2-4H2,1H3,(H,9,10)(H,11,12) INCHIAUX=MHOKACRQOUSCIZ-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:2263 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356168 SCANS=13141 54.467861 25571.869141 54.644619 23649.302734 56.050209 46773.292969 56.81461 20506.474609 57.079041 30778.611328 57.108131 30059.283203 63.841049 25130.96875 70.065536 55996.21875 71.925957 27081.921875 73.01133 282523.28125 75.027023 283042.1875 82.065552 49619.441406 84.43174 27337.214844 84.884811 27927.957031 84.960022 54242.058594 90.037666 327810.09375 90.055473 272565.25 91.021637 29360.982422 92.552048 90012.703125 99.026588 36781.585938 100.039658 173131.984375 102.055237 109099.976562 114.577003 38454.382812 116.053017 4308581.5 116.070221 53866.300781 118.032127 73717.96875 128.060974 31387.064453 128.070602 946484.5 134.063629 140250.5625 137.443268 32218.623047 144.047729 891997.0625 162.030258 129128.632812 162.058136 19992524.0 162.080551 94502.757812 162.086288 146156.59375 190.052811 82108.890625 208.063583 2022261.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356169 PEPMASS=192.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(NCCCO)C(=O)O INCHI=InChI=1S/C7H13NO5/c9-3-1-2-8-5(7(12)13)4-6(10)11/h5,8-9H,1-4H2,(H,10,11)(H,12,13) INCHIAUX=DOHZPHRYQUKVAI-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:278 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356169 SCANS=13142 53.03487 1583.328735 58.995838 4374.433105 67.054916 6015.683594 70.075104 1765.162109 73.011368 241051.953125 74.097076 1573.389526 75.018204 3088.596436 75.026978 467031.46875 79.872711 1903.23584 92.54924 6883.032715 92.555412 4339.618652 95.08593 2338.063721 101.028427 6779.089355 101.04232 884448.5 105.070068 2019.772583 118.068367 2584.025635 119.016113 3891.637939 119.048981 2524.219482 132.083237 2359.324951 149.083511 3711.263916 154.133362 4856.80127 160.111572 11140.157227 162.091537 3495.858154 163.094299 15593.393555 164.106293 4189.055664 169.325439 2422.710938 174.126984 2753.932129 177.127533 3227.765137 192.086777 42012.644531 192.102692 14082.581055 192.139206 42519.558594 192.163712 2483.723877 END IONS BEGIN IONS TITLE=CCMSLIB00016356170 PEPMASS=205.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Oxaloacetic acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C8H16N2O4/c9-3-1-2-4-10-6(8(13)14)5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14) INCHIAUX=JEGAPNXTUBSOQZ-UHFFFAOYSA-N PUBMED=Oxaloaceticacid_Amine_batch5_P5_F5.mzML:scan:1159 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356170 SCANS=13143 52.094952 1578.368652 55.004459 1560.78418 58.555321 1422.461426 62.421028 1531.903809 62.527271 1920.860107 63.600739 1396.406494 64.665077 1509.687256 68.699768 1696.435181 71.420723 1437.456177 72.08149 3346.457031 73.011459 9829.046875 74.014557 3997.085205 76.827599 1610.092285 77.969398 2248.651367 82.782623 1747.771729 85.076408 3447.300293 86.096786 2260.265137 87.092293 26434.042969 92.549957 3045.919189 94.80822 1847.31311 101.042381 10661.626953 106.311813 1599.325317 113.107491 23776.59375 116.071182 3335.92334 120.440208 1743.572754 130.004974 1726.575928 131.061981 2171.901367 131.08136 30405.960938 132.079651 4069.298828 132.08934 67082.890625 133.097183 7832.150391 145.031876 11142.834961 146.035187 21588.398438 159.093475 2558.276611 159.112717 163209.65625 160.112015 2149.863037 160.990128 1872.17981 175.988068 2218.434326 186.985443 2194.955566 187.989807 14700.827148 205.016556 8666.470703 205.092255 12035.274414 205.11853 42902.738281 205.134644 2125.203369 205.154175 8493.298828 END IONS BEGIN IONS TITLE=CCMSLIB00016356171 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C)C(=O)O INCHI=InChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13(15)16/h7-10,12,14H,3-6,11H2,1-2H3,(H,15,16)/b8-7?,10-9+ INCHIAUX=LHVUZPVRPOPELB-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:277 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356171 SCANS=13144 55.055031 81253.671875 57.070789 12817.429688 65.039337 70128.8125 65.697418 11820.498047 67.047737 20808.818359 67.054993 4780537.5 67.062302 24428.189453 69.070587 198222.25 73.083443 12348.452148 74.060593 14773.72168 79.054733 79653.296875 81.070488 4257719.0 81.080383 32167.625 83.086113 141784.0 84.081703 12846.568359 90.04966 14243.567383 90.055481 777435.8125 90.061272 20100.800781 92.549408 48733.226562 93.070236 35133.488281 95.085968 5209706.5 95.098503 37233.070312 102.055252 69636.796875 109.101067 29809.123047 137.132339 1375006.75 180.175476 29525.839844 191.105927 16071.350586 208.205673 78650.09375 226.180099 159329.921875 226.21579 207877.859375 226.251617 37885.628906 236.440628 13665.161133 END IONS BEGIN IONS TITLE=CCMSLIB00016356172 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C)C(=O)O INCHI=InChI=1S/C13H23NO2/c1-3-4-5-6-7-8-9-10-11-14-12(2)13(15)16/h7-10,12,14H,3-6,11H2,1-2H3,(H,15,16)/b8-7?,10-9+ INCHIAUX=LHVUZPVRPOPELB-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356172 SCANS=13145 51.024151 32004.009766 53.039639 38692.230469 55.05521 162937.46875 56.804722 31411.65625 57.070831 61626.554688 62.33881 33062.957031 65.039398 209851.625 67.047653 116433.046875 67.055038 14238559.0 67.06263 91812.664062 69.070663 504153.84375 72.092598 34035.179688 79.054787 303622.375 80.6987 37296.257812 81.06089 91113.164062 81.062897 70141.546875 81.066887 232184.40625 81.070534 13212428.0 83.086113 382923.1875 90.051079 50167.613281 90.055511 2333363.75 90.06115 67981.546875 92.549103 72543.945312 92.55468 83025.0625 93.070503 100475.90625 95.086037 15238383.0 95.098679 99282.3125 109.101639 99376.34375 137.132431 3441061.25 137.14801 56919.566406 169.35347 37142.542969 180.174652 65774.601562 226.179138 175059.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016356173 PEPMASS=311.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H30N4O2/c1-2-3-4-5-6-7-8-9-12-19-14(15(21)22)11-10-13-20-16(17)18/h6-9,14,19H,2-5,10-13H2,1H3,(H,21,22)(H4,17,18,20)/b7-6?,9-8+ INCHIAUX=LYCFWQZPTSFONO-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356173 SCANS=13146 52.00745 323851.375 52.823101 368259.03125 55.055069 859040.1875 60.05648 16419589.0 65.039108 731061.0625 67.055031 50284360.0 67.057838 1078407.5 69.07074 2965867.25 70.065903 13945271.0 70.068802 254478.078125 71.704681 371201.5625 71.973259 405677.84375 72.081497 2974313.5 77.809868 496943.34375 79.054893 1887374.875 81.070518 70689272.0 83.086067 1487335.0 87.079689 4458413.5 92.548508 995947.0625 92.554398 909538.9375 93.070427 500183.96875 95.086014 90862576.0 97.076591 1098833.125 98.060371 562039.625 109.101677 785651.75 112.087158 10741282.0 113.070679 642867.8125 114.05574 899979.3125 114.102837 9140505.0 115.086929 3113063.0 116.070839 39225384.0 128.070831 410553.15625 130.097534 21348276.0 130.105194 429836.0625 131.128998 1872196.75 133.097397 2032689.125 137.132401 28904838.0 140.081909 782945.4375 141.065735 854549.5625 154.158966 581009.3125 156.100449 829864.3125 157.108292 6392565.5 158.092316 38236728.0 162.469162 490996.59375 174.111084 26342560.0 175.118835 154982448.0 175.150284 1054083.0 196.180801 1627160.0 208.205627 2039753.75 252.195465 4544728.5 265.239227 1252185.25 266.223053 3440543.75 267.255066 2499055.25 293.199951 788686.0 293.232697 6621472.5 294.216492 1528707.625 311.16983 1216237.75 311.243713 243391488.0 311.319183 1672335.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356174 PEPMASS=311.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C16H30N4O2/c1-2-3-4-5-6-7-8-9-12-19-16(18)20-13-10-11-14(17)15(21)22/h6-9,14H,2-5,10-13,17H2,1H3,(H,21,22)(H3,18,19,20)/b7-6?,9-8+ INCHIAUX=IHVHPDFDUIVXCE-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1144 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356174 SCANS=13147 52.00745 323851.375 52.823101 368259.03125 55.055069 859040.1875 60.05648 16419589.0 65.039108 731061.0625 67.055031 50284360.0 67.057838 1078407.5 69.07074 2965867.25 70.065903 13945271.0 70.068802 254478.078125 71.704681 371201.5625 71.973259 405677.84375 72.081497 2974313.5 77.809868 496943.34375 79.054893 1887374.875 81.070518 70689272.0 83.086067 1487335.0 87.079689 4458413.5 92.548508 995947.0625 92.554398 909538.9375 93.070427 500183.96875 95.086014 90862576.0 97.076591 1098833.125 98.060371 562039.625 109.101677 785651.75 112.087158 10741282.0 113.070679 642867.8125 114.05574 899979.3125 114.102837 9140505.0 115.086929 3113063.0 116.070839 39225384.0 128.070831 410553.15625 130.097534 21348276.0 130.105194 429836.0625 131.128998 1872196.75 133.097397 2032689.125 137.132401 28904838.0 140.081909 782945.4375 141.065735 854549.5625 154.158966 581009.3125 156.100449 829864.3125 157.108292 6392565.5 158.092316 38236728.0 162.469162 490996.59375 174.111084 26342560.0 175.118835 154982448.0 175.150284 1054083.0 196.180801 1627160.0 208.205627 2039753.75 252.195465 4544728.5 265.239227 1252185.25 266.223053 3440543.75 267.255066 2499055.25 293.199951 788686.0 293.232697 6621472.5 294.216492 1528707.625 311.16983 1216237.75 311.243713 243391488.0 311.319183 1672335.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356175 PEPMASS=269.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H24N2O3/c1-2-3-4-5-6-7-8-9-10-16-12(14(18)19)11-13(15)17/h6-9,12,16H,2-5,10-11H2,1H3,(H2,15,17)(H,18,19)/b7-6?,9-8+ INCHIAUX=OZVASPXRWYPKFC-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356175 SCANS=13148 55.055092 32232.876953 57.070759 11836.163086 62.2505 6505.651367 65.039368 24183.333984 67.055008 2296998.0 67.057823 39080.78125 67.062286 14393.59668 68.058342 155595.515625 68.061684 14297.102539 69.067101 9596.980469 69.070633 107224.703125 73.065292 8939.865234 74.024353 65523.199219 79.054878 52378.058594 80.058342 9058.206055 80.143356 6388.737793 81.070503 2369881.0 81.080132 13787.817383 82.073799 167517.375 83.086067 64894.472656 83.901459 8124.649902 84.089462 8376.436523 84.796227 7521.59668 85.065269 10947.913086 86.09697 53905.066406 87.050346 10542.030273 87.055847 406547.5 87.061371 11579.259766 87.100273 30915.365234 88.039772 49928.199219 89.727417 8512.876953 92.550018 7702.375977 93.07045 17301.773438 95.085983 2834852.25 95.098442 21572.167969 96.089256 308821.0625 96.095543 12320.038086 98.024246 8099.999512 109.101349 24270.6875 116.034447 130662.28125 116.070831 25996.076172 117.073799 11225.607422 124.086609 13583.607422 132.101929 129605.453125 133.060745 2320792.25 133.068359 40664.839844 133.080994 14673.5625 133.105423 72985.820312 137.132339 957751.125 138.135742 139539.578125 145.060608 31057.755859 158.485764 7722.237793 164.142517 14096.875 210.148361 35088.351562 216.523804 8491.041992 219.280304 8441.935547 237.101166 18293.966797 251.182373 11217.926758 269.126801 24526.058594 269.183807 41619.578125 269.227631 34520.402344 269.259094 14809.046875 278.049744 8555.126953 END IONS BEGIN IONS TITLE=CCMSLIB00016356176 PEPMASS=269.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C14H24N2O3/c1-2-3-4-5-6-7-8-9-10-16-12(14(18)19)11-13(15)17/h6-9,12,16H,2-5,10-11H2,1H3,(H2,15,17)(H,18,19)/b7-6?,9-8+ INCHIAUX=OZVASPXRWYPKFC-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356176 SCANS=13149 54.984821 14010.848633 55.05518 53146.242188 56.058392 30811.673828 57.07066 20409.669922 57.302589 13423.723633 63.064892 18061.714844 65.039513 85646.148438 66.042679 20820.580078 67.047539 25772.992188 67.055023 4676914.5 68.054527 29590.324219 68.058342 1899865.375 69.070663 236972.671875 70.074043 100815.617188 73.289207 15574.817383 79.054611 104968.570312 80.058281 45556.875 81.070518 4439671.0 82.073822 2330489.5 83.086288 108707.625 84.089409 61369.511719 84.748962 21501.646484 86.091583 29916.146484 86.096977 818988.25 87.055946 50316.925781 87.094749 23938.412109 87.100311 391384.625 92.551613 22238.0625 93.070419 27858.759766 94.073692 24555.958984 95.086014 4792387.5 96.08931 3363258.0 98.863907 16648.324219 109.10141 36263.46875 110.10495 33115.085938 115.036522 16252.289062 116.034653 23634.242188 120.685532 15503.704102 132.101944 1320681.875 132.109787 11386.239258 133.06076 389802.78125 133.09549 22259.287109 133.105438 778460.3125 137.132401 1151250.875 137.141312 18924.958984 138.135773 1553286.25 138.15123 24405.029297 184.517365 17086.880859 223.223465 17391.613281 269.229431 113636.648438 END IONS BEGIN IONS TITLE=CCMSLIB00016356177 PEPMASS=270.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C14H23NO4/c1-2-3-4-5-6-7-8-9-10-15-12(14(18)19)11-13(16)17/h6-9,12,15H,2-5,10-11H2,1H3,(H,16,17)(H,18,19)/b7-6?,9-8+ INCHIAUX=QWTWUHGWQVGCQL-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356177 SCANS=13150 55.055119 75775.71875 55.0574 7413.39209 57.070961 12813.142578 61.261951 7467.94043 65.039551 23493.935547 67.051971 32350.429688 67.055023 1997566.875 68.054459 11916.28418 68.055206 8645.989258 68.058342 696566.5 68.880676 8151.563965 69.070602 152328.484375 69.073883 11978.620117 70.062057 13337.071289 70.065849 215530.203125 70.074089 36199.050781 71.069199 59765.417969 71.086311 13771.741211 74.024498 16466.082031 74.54425 8137.994141 79.054741 51856.941406 80.058357 19065.537109 81.066887 39722.433594 81.070511 2304896.75 82.06871 18059.982422 82.07003 18196.021484 82.073807 1196855.125 83.086128 319422.25 83.090973 19213.519531 84.089546 15002.751953 86.097153 59110.9375 88.039673 42085.523438 89.042358 13438.536133 92.549767 16804.257812 92.554497 9563.171875 93.070251 15680.490234 94.073952 9852.240234 94.802628 9858.216797 95.086014 2523067.25 95.098633 12822.65918 96.082802 18999.861328 96.089317 1642907.375 97.101662 128747.390625 98.096718 26923.019531 100.112534 41858.464844 109.101486 15978.390625 110.105103 9354.93457 114.055122 31743.818359 115.078712 17001.802734 115.086884 436968.09375 116.034103 37409.507812 116.070847 1088638.625 116.090042 190911.1875 116.106949 32379.337891 117.074219 547968.6875 117.086578 10224.173828 121.064537 35091.078125 128.070465 20592.875 132.101685 78426.796875 133.060349 31016.289062 133.097153 885797.875 133.10788 20256.234375 134.044907 140686.984375 134.100845 437827.8125 137.13237 926787.5625 137.142014 16775.488281 138.135757 1317698.125 140.141708 9517.386719 144.101852 93003.757812 154.158463 10497.192383 222.198395 8950.123047 224.173645 41496.523438 224.201019 12050.814453 224.237015 506712.90625 224.25856 9133.620117 242.15654 15601.173828 252.212189 24120.769531 253.197647 19938.746094 270.220947 1084987.5 270.244141 97794.265625 270.276001 19646.519531 270.283386 29333.589844 270.311279 37740.957031 END IONS BEGIN IONS TITLE=CCMSLIB00016356178 PEPMASS=284.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18/h6-9,13,16H,2-5,10-12H2,1H3,(H,17,18)(H,19,20)/b7-6?,9-8+ INCHIAUX=PDHVCVWFCDUXRS-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356178 SCANS=13151 52.240162 26124.408203 53.039532 31416.730469 55.055099 137494.453125 55.973209 27579.476562 56.31213 23741.792969 56.731079 33948.972656 57.070919 41456.21875 57.62178 26678.388672 58.558552 26112.521484 59.093479 26660.785156 61.61496 29308.757812 65.039352 155615.03125 65.221352 29155.199219 66.046707 25308.769531 66.883842 27467.486328 67.055023 10030729.0 67.064629 40508.582031 68.058357 739065.625 68.061241 19074.691406 68.062019 33684.9375 69.070663 457131.28125 72.771507 30927.376953 79.05484 278413.75 80.057793 43572.324219 80.808434 35618.339844 81.070518 10759207.0 81.080406 81496.828125 82.073799 1036632.8125 83.086151 242228.046875 84.044998 758859.0625 84.050056 32258.134766 85.048393 62140.292969 92.548721 78549.867188 93.070396 90805.796875 95.086021 13012783.0 95.098557 87273.585938 96.089317 1479466.375 99.701103 38130.683594 101.071342 116078.515625 102.055344 560263.6875 109.10141 106192.734375 116.921883 34102.230469 130.049942 3560766.75 130.057373 70544.132812 131.044449 64216.214844 131.053436 955570.75 137.132401 4731543.5 138.135712 816215.0 147.076355 1672087.0 148.060394 4116208.25 148.078934 845751.5 190.297272 32270.345703 193.011826 33482.113281 225.482224 33618.261719 276.11676 37718.105469 284.178467 160838.40625 284.206238 113703.804688 END IONS BEGIN IONS TITLE=CCMSLIB00016356179 PEPMASS=284.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18/h6-9,13,16H,2-5,10-12H2,1H3,(H,17,18)(H,19,20)/b7-6?,9-8+ INCHIAUX=PDHVCVWFCDUXRS-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356179 SCANS=13152 50.904209 7920.794434 51.023869 9729.910156 54.470619 9822.267578 55.05513 30410.662109 57.070801 28858.574219 65.039368 33550.253906 67.055008 1878636.125 68.055618 6619.061035 68.058327 316917.875 68.573349 9951.930664 69.07061 83414.1875 70.065826 18113.378906 70.073921 20300.832031 79.05484 34438.046875 81.070503 2002044.875 82.070099 6111.118652 82.073776 446492.78125 83.086052 59842.640625 84.044952 182173.453125 85.048393 44569.699219 85.065468 75633.101562 87.67868 11742.557617 92.55265 16837.992188 93.070351 27071.298828 95.085991 2261672.75 96.089287 642214.8125 100.076073 204558.359375 101.07135 34547.449219 102.055153 75335.398438 102.07515 10221.480469 107.085999 15984.03125 109.101723 30024.892578 110.072067 10015.490234 111.535309 9317.643555 114.05545 19945.074219 116.070534 29000.892578 121.064362 15511.730469 128.070633 2284202.25 130.049866 1026084.9375 131.053329 393201.03125 135.11647 21007.298828 137.132324 853851.875 137.147858 13749.875977 138.135742 386138.8125 142.049637 11807.550781 147.076309 768408.625 148.041641 22242.548828 148.060593 531602.625 148.079926 366511.125 153.127899 12467.912109 208.536102 11435.111328 224.198364 14987.798828 238.215546 39839.089844 239.18396 10594.27832 252.19545 39217.566406 256.172333 30058.878906 256.243561 24497.998047 284.196289 17487.705078 284.220947 92873.109375 284.257538 33089.667969 284.32962 12927.103516 END IONS BEGIN IONS TITLE=CCMSLIB00016356180 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C15H25NO4/c1-2-3-4-5-6-7-8-9-12-16-13(15(19)20)10-11-14(17)18/h6-9,13,16H,2-5,10-12H2,1H3,(H,17,18)(H,19,20)/b7-6?,9-8+ INCHIAUX=PDHVCVWFCDUXRS-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1085 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356180 SCANS=13153 56.049721 11926.666016 57.07024 4595.383789 57.886929 2789.976318 58.06546 2950.054199 58.614391 2630.712891 59.730869 2530.383545 67.05423 36159.660156 67.057968 4340.602051 69.069923 9005.388672 70.06546 6115.610352 71.085442 3584.045898 72.080788 11218.605469 73.727379 2746.883545 81.070557 55388.976562 81.074806 3616.891602 83.085747 6982.508789 84.045013 202090.1875 84.049568 9978.679688 84.080856 6151.200195 86.024261 72818.179688 86.096809 16980.193359 87.055862 70739.0 88.039162 11141.083984 92.552887 13216.015625 95.085991 65728.21875 99.007729 4589.526855 99.055733 128581.914062 99.061707 3563.91626 100.039726 105747.96875 101.071312 75749.671875 102.055328 25333.701172 113.070839 3939.130615 113.112213 4013.486572 114.055023 5024.591797 116.034187 7236.313965 116.070518 4833.096191 117.066101 299107.75 117.073967 6659.919922 118.086288 9217.84082 127.04129 3668.381348 127.050323 66534.046875 128.034286 410221.59375 128.042343 4584.066406 128.044296 6038.533691 128.070267 19352.662109 129.073853 6408.370117 130.049728 17831.785156 130.096069 3533.558594 133.060822 88070.0 137.132416 40100.773438 140.070389 6133.125488 142.04985 6135.994629 144.080551 7250.454102 145.016998 4324.758301 145.030304 8520.516602 145.036926 25100.869141 145.06073 3837640.25 145.079315 17836.029297 145.084641 24886.210938 145.091629 10282.50293 154.158783 12182.083984 155.142319 18495.966797 158.11676 4247.884277 164.143341 7605.007812 166.159302 4920.900879 167.122757 7846.052734 170.118011 5179.803711 172.097031 10736.539062 172.169739 12268.707031 183.190582 5158.609375 200.128983 13282.708984 200.165894 10680.634766 200.902893 3626.408203 210.148636 55860.6875 210.166611 4834.058594 237.237366 168183.875 242.174393 31290.84375 242.213715 13653.852539 254.228882 17625.078125 255.250366 512175.53125 256.246124 7285.359863 265.234406 170415.6875 266.176483 5088.536621 269.185608 76865.195312 273.211823 4574.539551 283.247192 90155.945312 284.223297 6257.432617 301.216278 139873.609375 301.24649 44027.105469 END IONS BEGIN IONS TITLE=CCMSLIB00016356181 PEPMASS=283.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H26N2O3/c1-2-3-4-5-6-7-8-9-12-17-13(15(19)20)10-11-14(16)18/h6-9,13,17H,2-5,10-12H2,1H3,(H2,16,18)(H,19,20)/b7-6?,9-8+ INCHIAUX=GYGXVAJKRCGNAH-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356181 SCANS=13154 55.055099 61499.601562 65.039383 85488.554688 66.038689 37865.289062 66.060417 34671.472656 67.055023 5637274.5 69.070587 255062.234375 73.512451 31625.386719 79.054863 131529.546875 81.070511 6708912.5 83.08625 146134.671875 84.044998 778971.625 92.552422 137113.5 93.070343 50688.105469 95.08136 147118.8125 95.086014 8227591.0 101.071297 402819.40625 108.880081 32785.757812 109.101761 60622.933594 120.59903 35574.125 130.049911 7568758.0 137.132401 3729166.5 142.049957 62715.449219 143.386292 38379.636719 147.076324 6942925.0 147.112701 58920.53125 159.526001 36163.636719 255.231186 39152.613281 265.247101 36889.226562 265.395203 37142.476562 283.201111 603335.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356182 PEPMASS=283.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C15H26N2O3/c1-2-3-4-5-6-7-8-9-12-17-13(15(19)20)10-11-14(16)18/h6-9,13,17H,2-5,10-12H2,1H3,(H2,16,18)(H,19,20)/b7-6?,9-8+ INCHIAUX=GYGXVAJKRCGNAH-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1186 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356182 SCANS=13155 54.011471 43790.519531 55.05518 155899.375 59.866058 39587.441406 63.75441 45606.707031 65.03923 129771.039062 67.055008 10675813.0 67.057747 211724.84375 69.070671 521093.75 79.05484 227960.640625 81.070511 13223626.0 83.086037 256387.25 84.076263 64512.0 84.081383 2100933.75 84.086723 65280.441406 92.549187 204355.453125 93.070587 93852.96875 95.085991 15992096.0 101.107712 81909.476562 109.101318 125055.773438 111.57547 51688.65625 114.1595 60471.347656 128.070557 184172.625 128.467377 60800.867188 129.102097 454046.03125 130.049759 433625.28125 130.086273 7073246.0 137.12114 74675.789062 137.132385 8012250.5 147.076248 365818.125 147.112686 9447645.0 157.229065 58293.589844 178.060989 57770.011719 182.851562 57101.019531 243.587219 64490.558594 257.394348 68024.53125 283.23761 3923947.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356183 PEPMASS=212.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCC(=O)O INCHI=InChI=1S/C12H21NO2/c1-2-3-4-5-6-7-8-9-10-13-11-12(14)15/h6-9,13H,2-5,10-11H2,1H3,(H,14,15)/b7-6?,9-8+ INCHIAUX=XRYRDXLZNAGOST-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1028 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356183 SCANS=13156 53.039501 3197.680176 55.055092 9861.113281 59.113491 2273.434814 65.039452 10605.694336 67.055023 633635.4375 67.057739 11810.457031 67.069908 2554.400635 69.070633 26071.814453 76.040001 50017.597656 76.043198 1265.494995 76.160606 1796.681885 79.054848 17151.554688 81.034187 6225.668945 81.070511 553557.8125 83.086189 13114.65625 84.081177 2228.24292 88.03978 9246.682617 93.070152 6273.391602 95.085991 660880.5 109.101433 6497.708008 133.0867 2055.854004 137.132385 105150.851562 166.15921 12914.936523 180.174225 5362.05957 212.110199 4062.873535 212.143784 4615.668457 212.164413 71444.070312 212.183899 4293.694336 212.199448 11536.880859 212.237076 15279.375 END IONS BEGIN IONS TITLE=CCMSLIB00016356184 PEPMASS=311.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H30N2O3/c1-4-5-6-7-8-9-10-11-12-18-13-15(20)19-16(14(2)3)17(21)22/h8-11,14,16,18H,4-7,12-13H2,1-3H3,(H,19,20)(H,21,22)/b9-8?,11-10+/t16-/m0/s1 INCHIAUX=IJRWSIJEFOZIJJ-VLJTZFRPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:270 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356184 SCANS=13157 51.423161 27660.236328 55.05521 137036.078125 57.070831 31631.484375 65.039261 187102.8125 67.055023 8550350.0 67.062286 61974.621094 69.070602 357304.375 70.065857 36185.753906 72.081497 1266620.0 76.5401 31991.160156 77.181389 33749.589844 79.054817 260120.984375 80.557381 29518.597656 81.070511 8824724.0 81.080391 66619.367188 83.08622 210687.9375 84.081444 91598.640625 89.966476 34049.0 92.548553 83337.898438 92.554497 80737.65625 93.070351 130183.617188 95.085991 10730531.0 109.101288 83621.640625 112.087082 36767.6875 113.107246 45768.019531 118.086433 4811619.5 129.102264 10327801.0 129.122025 55847.425781 130.086227 97471.289062 137.13237 3338347.0 141.102097 259421.421875 144.730682 33706.894531 150.463882 40578.378906 157.097015 1705194.375 165.102203 40669.183594 166.158951 371311.8125 175.10759 11340586.0 178.692047 35128.175781 178.839645 39172.976562 187.107452 285663.1875 211.107468 467978.65625 249.214478 38534.015625 252.195679 53794.367188 293.30072 36372.515625 311.198853 40602.769531 311.235504 301506.5625 311.310577 58280.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016356185 PEPMASS=311.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C17H30N2O3/c1-4-5-6-7-8-9-10-11-12-18-13-15(20)19-16(14(2)3)17(21)22/h8-11,14,16,18H,4-7,12-13H2,1-3H3,(H,19,20)(H,21,22)/b9-8?,11-10+/t16-/m0/s1 INCHIAUX=IJRWSIJEFOZIJJ-VLJTZFRPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:523 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356185 SCANS=13158 55.05513 25746.654297 63.041561 4698.48877 65.03933 21272.488281 65.176323 4550.461426 65.603432 4124.67334 67.047523 7414.140137 67.055008 1287731.875 68.050323 7054.638184 69.070686 54852.757812 70.06588 14401.691406 72.08149 187233.671875 79.054871 42589.910156 81.070503 1339714.0 83.086159 37178.136719 83.419594 5159.606934 84.081329 34498.472656 92.549347 12419.046875 92.554764 11551.532227 93.070427 21370.994141 95.085983 1650693.875 109.085167 5303.137207 109.101219 6494.666504 112.087273 21518.503906 113.107758 10057.046875 114.102509 5444.14209 118.086433 703886.75 129.102249 1520962.375 129.122116 8437.783203 130.0867 37482.988281 137.124146 7009.140625 137.132385 496099.21875 141.102249 106772.148438 141.112762 8038.300293 144.607086 4898.003418 149.132843 5443.052246 154.158539 5718.503906 157.097 256184.203125 158.092041 7373.274414 166.144409 10623.419922 166.148438 8058.29541 166.158859 423868.0 166.173523 10703.646484 167.11792 7032.09082 169.097153 9955.526367 172.169281 7886.510254 175.096024 32743.931641 175.107559 1564299.5 187.107834 94174.085938 211.108017 13745.847656 213.12233 5628.17041 249.214417 6390.931641 251.211533 18782.591797 252.195267 123108.679688 269.220978 7312.827637 294.218475 10319.568359 311.238495 387279.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016356186 PEPMASS=292.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H25N3O2/c1-2-3-4-5-6-7-8-9-10-18-15(16(20)21)11-14-12-17-13-19-14/h6-9,12-13,15,18H,2-5,10-11H2,1H3,(H,17,19)(H,20,21)/b7-6?,9-8+ INCHIAUX=KQOJHQMCTKVOOG-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356186 SCANS=13159 50.442131 48695.125 56.471142 51150.359375 59.57283 48690.394531 65.039429 103825.6875 65.722366 68946.164062 67.055023 6960170.5 69.070602 304053.5625 79.054863 174199.71875 81.070534 8374790.0 83.060997 119233.992188 83.085991 83159.804688 92.551567 481916.96875 93.070343 80385.148438 95.060951 426914.28125 95.079628 148436.28125 95.086014 9784188.0 97.953506 56445.476562 99.384277 54473.8125 102.054916 64130.957031 104.713257 62641.515625 109.101196 68572.015625 110.071587 9334699.0 112.087463 86319.015625 124.087044 162970.21875 137.132416 3323929.0 137.143036 126417.632812 143.069824 61923.007812 145.491852 61080.425781 156.050461 171558.9375 156.076721 24268686.0 209.318222 72935.164062 220.537277 66403.226562 246.195618 397620.125 292.201691 2034979.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356187 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29NO2/c1-4-6-7-8-9-10-11-12-13-17-15(16(18)19)14(3)5-2/h9-12,14-15,17H,4-8,13H2,1-3H3,(H,18,19)/b10-9?,12-11+/t14-,15-/m0/s1 INCHIAUX=JTBFKONSUQUXDK-ZVSSYBMTSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356187 SCANS=13160 51.728981 7673.751953 52.537418 8900.587891 54.603008 9576.673828 55.055092 15353.224609 62.760601 8932.955078 65.039467 27549.404297 67.055023 2149529.25 69.070663 93040.546875 73.065659 12472.542969 79.054878 53268.214844 81.070503 2343038.75 83.086189 47943.394531 86.091637 13391.019531 86.096992 403465.40625 92.552322 31576.208984 93.07029 15817.735352 95.085999 2811584.25 100.747124 10407.032227 109.101128 24837.535156 132.101913 797258.6875 132.110184 9431.007812 137.13237 938417.1875 137.141052 13762.451172 137.147766 14147.956055 144.101654 23403.498047 151.243195 10517.272461 151.703995 10407.040039 192.474182 10148.675781 194.806915 13854.795898 222.182297 14915.389648 222.220139 35141.152344 268.227264 224049.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016356188 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C16H29NO2/c1-4-6-7-8-9-10-11-12-13-17-15(16(18)19)14(3)5-2/h9-12,14-15,17H,4-8,13H2,1-3H3,(H,18,19)/b10-9?,12-11+/t14-,15-/m0/s1 INCHIAUX=JTBFKONSUQUXDK-ZVSSYBMTSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356188 SCANS=13161 53.03949 25841.699219 55.055161 128965.578125 55.25478 19487.626953 57.070641 26095.679688 62.956451 19586.349609 65.039299 166777.421875 67.047653 77226.796875 67.055023 9697490.0 67.062569 73327.4375 69.070641 414591.21875 71.086418 27342.453125 73.065697 133928.140625 77.03891 29065.248047 78.664513 19910.224609 79.05481 185190.046875 80.163353 20727.603516 81.060989 64015.757812 81.062912 60527.410156 81.066788 181547.65625 81.070503 10217528.0 83.08622 231103.125 86.096992 1948124.0 92.552628 83826.539062 93.070557 93155.890625 95.073448 89810.023438 95.07634 74827.140625 95.081207 189630.25 95.085991 12001287.0 97.101646 35677.917969 107.086182 23064.542969 109.101387 165808.078125 114.055183 46715.113281 114.092102 22926.361328 116.070953 105506.820312 130.086426 37795.195312 132.101913 3686470.0 137.124191 59285.304688 137.13237 4204166.5 142.050278 56678.742188 142.086456 70549.328125 144.100876 51941.332031 153.127304 32242.273438 208.20575 77060.6875 222.184845 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FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CCCN)C(=O)O INCHI=InChI=1S/C15H28N2O2/c1-2-3-4-5-6-7-8-9-13-17-14(15(18)19)11-10-12-16/h6-9,14,17H,2-5,10-13,16H2,1H3,(H,18,19)/b7-6?,9-8+ INCHIAUX=KWQYAMCEJWCHCF-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356196 SCANS=13169 54.695881 1854.981934 67.055 22463.861328 79.054863 2624.287842 81.070534 30541.611328 82.079079 2161.906738 82.550621 1937.726196 88.507843 2010.812988 90.976913 4531.526855 92.04747 3934.865723 92.551353 10861.307617 95.085983 35519.855469 118.589653 2446.712158 120.065536 6978.954102 124.087097 2700.44458 124.636223 2258.424316 136.036972 28977.652344 137.068192 7328.132324 137.13266 7179.622559 138.016769 13602.110352 138.05249 372436.9375 150.052536 4342.791016 155.042542 68713.09375 155.066376 4448.356934 155.078964 94145.679688 156.077286 2790.241943 159.968475 2171.515381 160.112381 3685.196777 176.303299 2144.467773 203.99054 2797.077148 211.152573 4632.762207 232.130249 6897.490234 246.184418 3468.036133 250.177521 6729.218262 255.177933 20529.298828 273.193085 48538.667969 274.177368 140833.03125 291.131653 11409.408203 291.170135 21732.398438 291.203796 470671.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016356197 PEPMASS=302.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-12-15-20-18(19(21)22)16-17-13-10-9-11-14-17/h6-14,18,20H,2-5,15-16H2,1H3,(H,21,22)/b7-6?,12-8+ INCHIAUX=LCTAITXQSIJQAT-RJCKXXPUSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356197 SCANS=13170 55.055168 68897.453125 56.05022 9842.53125 56.46809 11035.978516 57.07074 10531.988281 65.039413 73843.59375 67.055008 4060146.0 67.057892 52762.625 69.070663 176503.875 74.024338 67808.625 74.027924 11612.351562 75.026947 38280.929688 79.054779 111150.835938 81.06044 31037.138672 81.070503 4193182.25 81.080276 20451.470703 83.08606 115874.148438 84.081291 59391.996094 85.065491 12443.439453 86.097023 18812.568359 88.039886 12389.061523 91.357697 10682.425781 92.548157 16626.398438 92.554153 30891.328125 93.070412 41177.359375 95.073723 23979.599609 95.081268 97300.742188 95.085991 4930926.5 95.098457 31020.972656 97.065453 15456.605469 97.679329 9935.512695 102.055267 28306.447266 102.091797 51307.394531 103.055069 32688.792969 107.049316 17402.835938 109.101624 39315.84375 117.529762 10955.009766 120.063164 14564.243164 120.073669 36008.035156 120.080917 1966345.0 128.034241 26598.910156 130.086258 185148.25 131.049133 65449.367188 132.081223 27661.330078 133.031815 28817.044922 137.123749 12663.916992 137.13237 1596021.875 144.102417 28201.65625 145.060867 17159.759766 146.04483 45709.945312 149.026581 61054.097656 149.059723 99989.3125 153.127151 18348.962891 155.396866 12396.816406 156.173782 16805.412109 164.072723 11961.185547 166.053833 337115.625 166.074158 25108.974609 166.086105 2242551.25 170.117416 45564.621094 172.133118 34183.898438 178.086243 17030.818359 196.133209 15501.605469 200.127991 107834.085938 224.201004 28549.074219 224.23761 40594.441406 226.143845 31434.248047 226.180008 141179.78125 237.406387 12151.276367 238.216934 16813.191406 252.194382 73954.296875 256.204834 21108.292969 256.227234 282852.65625 270.169037 11562.37207 270.209991 22580.345703 270.242767 40024.8125 284.189819 26694.619141 284.222717 105801.476562 302.203888 49903.5 302.234222 576863.0625 302.269135 61446.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016356198 PEPMASS=302.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C19H27NO2/c1-2-3-4-5-6-7-8-12-15-20-18(19(21)22)16-17-13-10-9-11-14-17/h6-14,18,20H,2-5,15-16H2,1H3,(H,21,22)/b7-6?,12-8+ INCHIAUX=LCTAITXQSIJQAT-RJCKXXPUSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356198 SCANS=13171 50.747559 35797.429688 51.558041 38977.550781 54.45137 39474.65625 55.055069 219115.5625 57.070641 101335.773438 65.039436 253904.9375 67.055008 12854013.0 69.070618 512224.625 71.086113 51280.140625 72.081612 37920.460938 72.579369 39036.550781 73.065468 61483.058594 74.024582 136301.40625 79.054863 349151.28125 81.060806 67233.273438 81.066887 240009.015625 81.070503 13292550.0 83.086166 437342.4375 84.08139 181047.46875 86.096588 51373.925781 92.551903 223228.390625 93.070557 151106.921875 95.081253 269512.125 95.085983 15353958.0 97.101677 87702.078125 97.134468 46117.417969 102.037354 92336.859375 102.055054 128358.34375 102.091766 189903.328125 103.05484 66559.351562 104.05304 59992.089844 108.775864 38817.878906 109.101341 214605.59375 120.080917 6051212.0 130.086288 599437.375 131.049133 170062.328125 132.080734 48953.269531 133.031677 119499.570312 137.13237 4932051.0 144.101822 116617.382812 146.044266 71591.171875 147.047241 56376.417969 149.026703 119449.648438 149.059525 260138.40625 150.057739 73378.84375 153.127701 83221.59375 166.05455 503432.1875 166.071457 116974.429688 166.08609 6983238.5 172.132233 58962.6875 200.128342 363307.59375 208.169861 115671.0625 224.199966 96229.34375 224.235565 226121.265625 226.143555 73606.84375 226.179855 203427.40625 238.233017 50237.390625 252.195847 187617.484375 256.173218 200257.078125 256.224457 393052.84375 270.241913 376803.09375 284.167114 133889.96875 284.220459 355681.15625 302.176727 306498.625 302.23114 915520.125 302.267944 355489.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016356199 PEPMASS=252.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C15H25NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h6-9,14H,2-5,10-13H2,1H3,(H,17,18)/b7-6?,9-8+ INCHIAUX=VBFWGKZULZRSMG-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356199 SCANS=13172 50.60503 30078.417969 55.055161 147713.078125 59.01112 32294.160156 65.039383 102561.96875 67.047546 70953.109375 67.055008 10959209.0 67.062279 62947.074219 69.070618 514258.75 70.062012 39419.707031 70.065887 1001659.0625 79.054741 251220.6875 81.070503 13835882.0 81.080383 93047.921875 83.086197 247888.171875 87.98349 33153.929688 92.549767 107234.53125 93.070602 70816.742188 95.081337 270460.09375 95.085991 16034559.0 95.098587 96714.492188 109.101662 108859.492188 114.055344 299722.40625 116.070824 10110416.0 128.070816 213019.109375 137.124084 103120.632812 137.132355 7546592.5 206.190323 97350.15625 240.086349 38629.226562 252.195404 2674417.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356200 PEPMASS=252.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C15H25NO2/c1-2-3-4-5-6-7-8-9-12-16-13-10-11-14(16)15(17)18/h6-9,14H,2-5,10-13H2,1H3,(H,17,18)/b7-6?,9-8+ INCHIAUX=VBFWGKZULZRSMG-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:264 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356200 SCANS=13173 53.03952 126473.257812 55.05513 461077.65625 57.07082 137409.5 58.276619 142452.015625 64.009071 121004.367188 65.039413 710984.75 67.055008 41912032.0 69.070633 1795060.0 70.06588 2959000.5 70.069511 226889.609375 79.054863 982261.9375 81.070503 49389404.0 83.086304 883255.0 92.550179 513458.21875 93.070473 477068.5625 95.073273 498572.53125 95.081306 1054267.5 95.085991 57668052.0 109.101379 378602.65625 114.055313 1083196.625 116.070824 33791360.0 128.070923 461604.125 135.117249 183936.46875 137.124084 381169.4375 137.13237 26306506.0 144.59108 161202.5625 157.63916 168652.109375 234.535843 169539.34375 252.19545 7986302.0 252.222153 340364.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356201 PEPMASS=242.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CO)C(=O)O INCHI=InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,16,17)/b7-6?,9-8+ INCHIAUX=CQPFJZQHTZGRKC-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:620 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356201 SCANS=13174 55.055 6022.145996 60.045189 10904.02832 60.598751 2271.18042 65.039017 2870.73999 66.750771 1807.058228 67.055008 248563.0625 67.058372 3083.398193 67.433792 2445.31543 69.070679 16965.998047 70.066116 3448.339111 70.966217 2178.267822 77.570908 2322.689453 79.054703 5479.438965 81.070503 252327.1875 81.075043 4179.04834 83.086143 12468.268555 88.039642 4089.287354 89.967033 2244.622803 90.055161 3421.834961 93.069901 2385.976074 95.085991 298010.75 95.091316 5106.99707 96.0812 8854.447266 97.089249 6849.863281 97.101486 6885.924316 100.076157 3439.550781 102.05513 8328.704102 106.050247 71494.867188 109.101784 3588.901367 110.096809 2743.052734 111.117188 2946.419189 111.889023 1966.272095 112.075951 6980.969238 118.049339 2856.5625 124.112396 3182.381104 128.070496 18902.445312 137.132324 96585.125 141.125916 2561.707764 146.090225 2250.744141 152.130844 5227.48584 152.14328 107641.890625 152.152939 1728.792969 153.127304 3264.457764 156.541931 2555.546387 169.146118 36531.582031 178.158524 4061.532227 194.190552 3635.766846 196.120819 3512.529785 196.169464 1037621.8125 196.200546 7176.349609 196.206818 11878.558594 224.163971 5380.750488 224.200684 7253.103027 224.235428 2496.712158 242.123749 5271.311035 242.174667 911540.375 242.211441 243253.5625 242.247238 10195.694336 242.283188 29088.371094 END IONS BEGIN IONS TITLE=CCMSLIB00016356202 PEPMASS=242.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CO)C(=O)O INCHI=InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,16,17)/b7-6?,9-8+ INCHIAUX=CQPFJZQHTZGRKC-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1099 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356202 SCANS=13175 53.03965 10994.143555 55.055099 78794.101562 57.07085 14227.166992 60.045261 190827.546875 61.86467 8841.634766 65.039337 87294.5625 66.046837 11054.334961 67.047623 40704.835938 67.055023 5521799.0 67.060768 23037.929688 67.062508 36831.410156 67.069054 12787.955078 69.070633 201558.65625 70.342873 9400.541016 70.356056 10277.990234 71.086304 17986.298828 73.065666 14861.654297 77.038963 10313.09375 79.054893 109636.601562 81.060501 42114.480469 81.062897 24636.646484 81.070518 5446927.0 81.080353 32058.818359 83.086143 153844.859375 88.03978 97213.4375 91.054764 15807.671875 92.548347 22626.347656 92.554169 23448.070312 93.070419 40516.859375 95.073357 42158.199219 95.076286 34133.859375 95.086014 6390596.0 95.098503 39974.222656 95.102203 15395.501953 95.109703 18626.367188 106.050232 1543581.125 109.101532 79339.03125 118.050087 27674.166016 123.329842 8902.046875 137.132401 2064675.25 147.576202 9596.365234 180.30809 10930.427734 196.169312 34787.820312 242.174774 72169.070312 242.211166 18722.328125 END IONS BEGIN IONS TITLE=CCMSLIB00016356203 PEPMASS=242.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CO)C(=O)O INCHI=InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-8-9-10-14-12(11-15)13(16)17/h6-9,12,14-15H,2-5,10-11H2,1H3,(H,16,17)/b7-6?,9-8+ INCHIAUX=CQPFJZQHTZGRKC-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:299 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356203 SCANS=13176 50.645439 3065.709961 51.215149 2669.537842 55.055099 18845.050781 55.247681 3212.074463 57.070801 7377.193848 57.743561 2736.914307 60.04525 31808.833984 65.03933 15455.506836 67.047623 5422.137695 67.055031 1052689.0 67.057762 20725.283203 69.070671 52892.339844 70.066109 3077.922363 71.086121 4894.450684 72.081467 10001.125 73.06562 6532.45752 76.715897 3268.496826 79.054878 24141.410156 81.070518 979880.5 81.080406 4635.955566 83.086189 50589.589844 84.081398 6298.381348 85.065407 7368.84082 86.096817 4795.543945 88.040031 16010.22168 89.56826 3450.847412 90.055687 8163.097168 91.054802 4405.129395 92.551132 20038.335938 93.07045 10660.634766 95.086014 1162072.75 97.101837 8877.696289 98.51033 3606.972168 102.055542 4990.791992 104.07122 5162.970215 106.050209 281490.46875 107.08577 5242.137695 109.101547 20201.671875 113.046753 4099.588379 116.0709 9589.160156 118.050049 13786.388672 118.08783 3388.416016 118.576607 3994.94043 128.07077 6901.677246 135.116669 6110.799316 137.12413 4889.930664 137.132385 385972.3125 153.127594 13237.102539 158.081223 3535.757324 182.190323 8325.415039 183.763046 3929.500977 194.189301 9621.418945 196.169891 34341.363281 196.186478 6496.902344 196.205872 13069.426758 210.220932 10141.931641 224.164032 5493.661133 224.181808 6605.421387 224.201065 48153.480469 224.236969 14947.311523 242.176285 48118.90625 242.211273 850063.0625 242.246384 76068.242188 242.280487 16590.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016356204 PEPMASS=256.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H25NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h7-10,12-13,15-16H,3-6,11H2,1-2H3,(H,17,18)/b8-7?,10-9+ INCHIAUX=FALNVHMCFHXGIT-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356204 SCANS=13177 52.36657 25568.400391 53.039551 38377.113281 55.055111 625397.25 56.050129 40597.015625 57.070751 153030.4375 58.37883 26424.871094 62.237549 27536.900391 65.039383 114746.5 67.055023 6985805.5 67.057732 130170.8125 67.069031 42577.707031 69.070633 955184.3125 70.066002 93690.648438 71.086143 74282.625 72.081482 287280.4375 74.060783 417114.8125 79.054771 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SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)O)C(C)O INCHI=InChI=1S/C14H25NO3/c1-3-4-5-6-7-8-9-10-11-15-13(12(2)16)14(17)18/h7-10,12-13,15-16H,3-6,11H2,1-2H3,(H,17,18)/b8-7?,10-9+ INCHIAUX=FALNVHMCFHXGIT-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:946 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356205 SCANS=13178 53.03968 79861.085938 55.05513 171396.078125 56.050259 83177.054688 57.07085 103206.664062 61.974159 48914.773438 62.619209 44834.800781 65.039299 216396.984375 67.054993 17466038.0 69.070602 658386.3125 73.672302 46191.285156 74.060753 901191.9375 79.054764 430370.6875 81.07048 17582638.0 83.086143 529669.25 91.054657 574240.875 92.552994 170918.46875 93.070358 120854.773438 95.073692 103962.320312 95.076187 63700.117188 95.085968 21116530.0 95.098007 80487.179688 102.055237 953947.875 109.101212 169073.25 120.05307 77238.671875 120.065643 6676378.5 128.069763 55513.523438 137.132339 7903319.0 152.784164 48703.1875 210.126953 132313.75 210.220459 74298.039062 256.132416 220120.109375 256.189789 291659.78125 256.225433 186881.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016356206 PEPMASS=341.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-11-14-22-20(21(24)25)15-17-16-23-19-13-10-9-12-18(17)19/h6-13,16,20,22-23H,2-5,14-15H2,1H3,(H,24,25)/b7-6?,11-8+ INCHIAUX=OMCKJBUPAISCHT-HIRHDMDCSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:282 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356206 SCANS=13179 55.055141 48700.175781 65.039429 78779.414062 67.055023 3732808.75 67.057777 67558.257812 69.07074 168052.4375 79.054893 129015.882812 81.070511 3957915.0 82.58329 25196.517578 83.08609 88314.78125 92.548424 50385.847656 92.554237 67606.976562 93.070473 45193.488281 94.966026 25019.185547 95.061371 31513.193359 95.086014 4958131.0 109.101913 36044.308594 112.02076 32981.816406 118.065086 31139.289062 118.208023 28505.15625 119.451477 24291.396484 124.087097 53261.421875 129.07016 32099.867188 130.06514 1485643.0 132.080658 137161.671875 135.029724 31291.025391 137.13237 1744283.0 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156542.4375 297.233307 37965.554688 306.183563 44950.144531 323.212067 59556.53125 323.256317 1030293.8125 324.195404 2430905.75 324.228333 32967.90625 330.775513 29307.304688 341.222046 552974.0 341.259064 172671.578125 341.318848 68535.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016356207 PEPMASS=341.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C21H28N2O2/c1-2-3-4-5-6-7-8-11-14-22-20(21(24)25)15-17-16-23-19-13-10-9-12-18(17)19/h6-13,16,20,22-23H,2-5,14-15H2,1H3,(H,24,25)/b7-6?,11-8+ INCHIAUX=OMCKJBUPAISCHT-HIRHDMDCSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356207 SCANS=13180 50.4879 116367.390625 55.055069 265472.84375 57.070839 117923.078125 65.039398 409001.875 67.054993 24895932.0 69.07048 1095020.75 79.054749 920844.5 81.070473 25939872.0 81.382439 125180.539062 81.576897 150779.734375 83.085922 754281.5 92.551422 459431.625 93.070557 303954.4375 95.085953 31248382.0 109.10173 291390.1875 118.06572 306065.125 130.065079 8399402.0 132.080658 609686.3125 137.124237 147394.359375 137.132324 8776922.0 144.072128 133546.703125 144.080627 7029195.0 146.05983 5202534.5 154.064682 447576.40625 156.080536 1233187.5 159.091232 835797.9375 168.080444 811739.4375 170.060272 332931.625 180.080017 805530.1875 182.059219 228706.171875 182.096527 396295.5625 183.786163 155490.53125 188.070374 30504378.0 194.096329 374071.5625 200.070328 2880243.25 203.211182 151475.421875 205.096985 6839130.0 207.101883 164095.28125 208.112015 400249.1875 213.078659 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PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:271 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356208 SCANS=13181 55.055038 95872.367188 56.050209 12848.605469 57.070721 39895.535156 65.039291 63836.363281 67.047707 23910.792969 67.055023 3901224.75 69.070641 180495.90625 70.066032 29830.296875 71.050003 26384.630859 72.081413 21189.658203 73.065529 46130.800781 79.054893 131101.3125 81.070518 4140356.0 81.080399 26406.603516 83.086121 330141.75 84.08136 324361.875 85.06546 51759.988281 86.097038 74817.367188 88.039879 2392643.75 91.054916 37379.222656 92.550903 84136.132812 93.070442 67654.0 95.085999 5206212.5 95.098534 26648.220703 97.06546 20480.744141 97.101601 33769.714844 99.080818 17130.740234 100.076103 36808.59375 101.060272 25173.275391 102.037567 270126.875 102.049843 9759.03418 102.055344 84993.796875 102.091721 387063.375 104.053596 26830.488281 105.070648 17407.029297 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72209.179688 166.15831 15511.214844 168.137878 14875.540039 169.158722 18894.222656 172.133163 57870.410156 180.10173 32084.091797 182.0811 1910908.375 185.153351 52401.535156 186.112427 24188.148438 187.107727 15338.126953 188.070969 17437.142578 208.205658 46421.191406 226.180161 17962.972656 226.215988 27812.847656 238.734299 16706.404297 240.195221 28689.007812 240.232437 34466.460938 252.194107 23120.232422 254.154617 17263.0 254.211456 193355.859375 256.227753 14239.750977 258.159241 24265.378906 258.243896 63452.96875 268.135895 25294.060547 272.198944 155550.734375 272.221832 267855.59375 272.254974 20634.599609 272.260712 17451.871094 286.178833 99143.460938 286.238037 234235.921875 300.218506 22311.552734 318.226379 812709.5625 318.262207 710163.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356209 PEPMASS=318.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(Cc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C19H27NO3/c1-2-3-4-5-6-7-8-9-14-20-18(19(22)23)15-16-10-12-17(21)13-11-16/h6-13,18,20-21H,2-5,14-15H2,1H3,(H,22,23)/b7-6?,9-8+ INCHIAUX=MPZXYRBCGQHIEF-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:1018 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356209 SCANS=13182 51.44025 66366.882812 53.039532 82272.171875 55.05513 325245.125 57.070831 183278.515625 65.039368 404610.21875 67.047562 195705.265625 67.055031 24804374.0 69.070587 963326.5625 78.156227 73637.195312 79.054771 812635.75 81.070534 25640310.0 83.086037 588199.3125 85.065376 182856.09375 88.039658 85773.929688 91.055 105153.21875 92.549232 194937.71875 92.554718 163342.921875 93.070374 220162.21875 95.049599 100997.429688 95.086014 30149110.0 102.389961 89493.601562 109.101624 278831.25 116.070847 169478.203125 118.764374 85221.335938 119.049187 506905.0625 120.080856 294388.125 123.044189 1188634.625 128.070587 331220.5625 136.075623 7276479.5 136.090927 114719.828125 137.132416 9380786.0 147.044113 1066512.75 153.985626 84269.960938 165.05455 9459926.0 166.086411 134782.859375 182.081131 11840689.0 206.778976 93258.898438 230.346786 107583.226562 318.231079 755077.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016356210 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C15H27NO2/c1-4-5-6-7-8-9-10-11-12-16-14(13(2)3)15(17)18/h8-11,13-14,16H,4-7,12H2,1-3H3,(H,17,18)/b9-8?,11-10+ INCHIAUX=XHENNDHVPYNSRF-VVKPDYKWSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356210 SCANS=13183 54.327171 376183.0 55.05513 10204634.0 55.057758 685050.625 57.07069 1707084.5 63.17305 400422.15625 63.551781 802358.0 67.055008 9561156.0 69.067032 906233.125 69.070618 11763577.0 69.074364 429041.65625 70.06237 760760.375 70.065842 6749189.0 71.086189 1245364.25 71.089752 381239.59375 72.081337 1314132.25 75.22644 403684.15625 81.065979 665272.75 81.070488 8410725.0 83.086113 35963112.0 84.08136 9871949.0 92.547943 718863.0 92.553421 1161885.875 95.085953 11233154.0 97.101624 17730226.0 97.106506 356709.09375 100.076118 7014860.5 114.055138 1133851.375 116.070847 20682522.0 116.077362 349271.53125 118.08638 2465503.25 128.070618 73094880.0 137.132355 4301537.0 185.354233 454831.53125 202.184387 469047.625 208.205765 89307160.0 247.252853 476096.65625 254.140442 1028411.8125 254.156052 3076882.25 254.21109 457513600.0 254.25502 1667169.125 254.266663 3294197.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356211 PEPMASS=254.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C15H27NO2/c1-4-5-6-7-8-9-10-11-12-16-14(13(2)3)15(17)18/h8-11,13-14,16H,4-7,12H2,1-3H3,(H,17,18)/b9-8?,11-10+ INCHIAUX=XHENNDHVPYNSRF-VVKPDYKWSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch1_P1_B6.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356211 SCANS=13184 51.403419 15848.957031 55.052582 22335.355469 55.055141 426339.875 55.057732 33649.472656 57.07074 85138.71875 57.301189 14570.913086 63.551651 45578.496094 63.952759 13384.661133 67.051338 26239.333984 67.055008 637945.0625 68.058144 17768.119141 68.87674 19542.917969 69.067123 42751.355469 69.070641 566820.9375 70.065887 289919.0 71.086098 66853.148438 72.081543 64715.0625 78.785782 15563.679688 81.070488 649840.9375 82.073639 30745.996094 83.078697 28764.28125 83.086128 1554826.125 83.090027 17311.927734 83.093391 26514.068359 84.081383 311814.40625 92.548912 40629.867188 92.554352 34443.03125 93.070084 18635.685547 95.085991 755547.5 96.089127 27398.091797 97.101624 839037.25 97.784363 17679.542969 100.07608 343494.75 103.356407 18889.269531 114.055237 44720.789062 116.070824 998281.5625 118.086441 193138.0625 128.070633 3024257.75 137.132553 270215.75 138.135956 16916.816406 166.122635 204367.375 208.20578 3423706.5 226.163239 26538.205078 226.216248 27575.269531 254.125793 27691.248047 254.155777 160222.96875 254.166794 114210.648438 254.211105 19600442.0 254.254181 99375.710938 254.266693 132329.125 254.282516 58154.222656 254.32962 29222.271484 END IONS BEGIN IONS TITLE=CCMSLIB00016356212 PEPMASS=284.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(Nc1c(O)cccc1C(=O)O)C(=O)O INCHI=InChI=1S/C12H13NO7/c14-8-3-1-2-6(11(17)18)10(8)13-7(12(19)20)4-5-9(15)16/h1-3,7,13-14H,4-5H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=NSGXELWEUFRRIL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:1990 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356212 SCANS=13185 52.22031 1931.784668 58.833241 2374.13501 62.98233 4383.063477 67.790047 1886.904785 78.34623 2089.673096 78.995438 1808.447998 84.300423 1993.406006 85.028976 23903.046875 92.55043 3791.05542 95.963173 1956.423096 104.150688 2046.130005 106.927017 2534.917969 109.050697 3661.780029 126.076958 2437.312744 127.117233 1966.367065 131.033829 6675.757812 136.02861 3586.887451 136.039246 85136.039062 137.412735 2465.774414 138.055298 3614.833008 152.056732 26256.927734 153.041916 4619.0625 154.049667 50392.414062 160.112701 1980.568237 174.054718 26913.941406 181.946594 2199.930176 192.065109 12590.943359 202.049713 217262.25 202.069672 4117.054199 214.389862 2650.106445 215.994293 10856.513672 220.06015 93415.023438 224.746979 2077.907959 230.044907 6918.437988 238.070786 108780.710938 248.055008 324425.53125 248.767914 2204.857666 255.085388 2291.748779 266.03952 22391.101562 266.066193 5204.888672 277.572021 1985.845703 284.048553 3290.145508 284.076202 32736.71875 284.108002 3010.960449 284.156708 6793.604004 284.280579 13342.509766 293.600311 2520.233398 END IONS BEGIN IONS TITLE=CCMSLIB00016356213 PEPMASS=205.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C7H12N2O5/c1-4(10)8-9-5(7(13)14)2-3-6(11)12/h5,9H,2-3H2,1H3,(H,8,10)(H,11,12)(H,13,14) INCHIAUX=LOTUQOZXADVRRI-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:3119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356213 SCANS=13186 52.097099 1600.788696 55.172939 1348.836182 65.6008 1565.903931 91.297447 2024.045044 92.551041 1867.32251 99.055733 121544.34375 99.060867 1413.864502 117.066429 4665.146484 118.893188 1615.862305 132.080383 2554.123291 136.470352 2187.479492 141.065674 57236.203125 145.060684 545557.0 159.076218 6152.785156 160.112305 4021.921875 163.071487 6119.233398 170.080124 1933.532715 178.167557 3072.995361 187.071167 4422.042969 198.844193 2110.379883 205.121048 2688.442139 205.153656 3609.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016356214 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(Nc1ccc(O)cc1)C(=O)O INCHI=InChI=1S/C11H13NO5/c13-8-3-1-7(2-4-8)12-9(11(16)17)5-6-10(14)15/h1-4,9,12-13H,5-6H2,(H,14,15)(H,16,17) INCHIAUX=AHVMDLSGCYGXOQ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:1340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356214 SCANS=13187 50.308498 405780.28125 55.999908 448240.375 57.569401 395076.3125 58.77961 425689.8125 60.372898 456353.28125 60.561489 456447.125 62.570099 376472.0 64.685806 513767.6875 78.525887 441220.28125 85.028999 2567658.25 89.365417 499005.625 92.550858 2404071.0 98.574898 464976.3125 99.844643 446261.0 109.052467 7824579.5 110.060349 9635821.0 121.40464 613921.6875 131.033661 2298070.5 131.049103 665121.0625 132.510727 486226.65625 148.07547 6527310.0 158.060333 935350.5 176.070404 72106456.0 193.957504 496534.78125 194.081039 63597160.0 204.065552 1534117.0 222.075699 15553723.0 240.086105 28117808.0 240.122375 1055357.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356215 PEPMASS=480.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(CCC(=O)O)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H25N3O8S/c1-21(2)15(20(31)32)24-17(28)14(18(24)33-21)23-16(27)13(10-6-4-3-5-7-10)22-11(19(29)30)8-9-12(25)26/h3-7,11,13-15,18,22H,8-9H2,1-2H3,(H,23,27)(H,25,26)(H,29,30)(H,31,32)/t11?,13-,14-,15+,18-/m1/s1 INCHIAUX=XVWGWMDELCECMZ-FFGRCDKISA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356215 SCANS=13188 52.488651 2574.294434 53.629219 2472.701416 53.790409 2354.297852 64.729607 2313.892578 70.06575 10633.154297 71.982559 5374.331055 73.869003 2254.076904 74.006081 3148.85791 84.045036 49611.992188 87.977127 5192.587402 90.976913 8700.094727 91.054558 4004.445801 92.552513 9987.454102 102.055367 38723.042969 106.065163 9207.486328 110.930763 2996.086426 114.00106 49360.023438 114.037323 8175.840332 118.065514 8847.119141 121.010513 7427.447266 130.049866 176964.296875 130.064468 4991.546387 136.586792 2719.736572 137.070786 4675.116211 144.004288 2975.125488 144.080673 35694.898438 146.059921 10446.505859 146.096634 12035.032227 147.025803 2704.862549 148.060364 81928.851562 148.072235 3938.090576 158.964142 7938.872559 160.042542 83767.875 162.037476 4096.984863 164.052811 54976.0 165.065842 19385.003906 172.009338 4713.375977 172.075592 60906.214844 174.038559 28232.962891 174.054871 45719.695312 189.068832 6742.460449 190.086105 90304.21875 192.047714 132336.359375 192.062943 3278.937744 193.060822 8727.939453 195.049438 4904.138184 200.070206 5399.930664 211.071014 19150.28125 213.05275 63666.066406 214.990417 4352.402344 218.02562 11398.890625 218.080994 546559.6875 226.950806 6839.570312 235.034897 11758.444336 236.091583 342241.6875 236.116333 6623.337891 246.075958 41897.574219 259.089355 8690.072266 281.040039 22700.617188 288.021393 17208.798828 289.100037 6204.753906 290.086639 14360.609375 303.022095 11207.189453 303.097321 73434.757812 305.094971 9593.194336 315.037811 18839.740234 316.031891 3092.302979 316.06488 3511.451416 333.089691 3856.737793 339.033661 6979.007812 349.028381 5271.94873 390.082306 6202.475098 416.127106 7072.574219 434.138489 30938.476562 462.131439 10716.856445 480.144409 41465.207031 END IONS BEGIN IONS TITLE=CCMSLIB00016356216 PEPMASS=502.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(CCC(=O)O)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C21H25N3O8S/c1-21(2)15(20(31)32)24-17(28)14(18(24)33-21)23-16(27)13(10-6-4-3-5-7-10)22-11(19(29)30)8-9-12(25)26/h3-7,11,13-15,18,22H,8-9H2,1-2H3,(H,23,27)(H,25,26)(H,29,30)(H,31,32)/t11?,13-,14-,15+,18-/m1/s1 INCHIAUX=XVWGWMDELCECMZ-FFGRCDKISA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:1618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356216 SCANS=13189 55.79155 14291.981445 60.87476 2467.518555 65.134087 2332.77417 76.650581 2580.067383 79.374443 2922.753174 85.491112 2452.112305 92.547218 2626.414307 92.552513 10280.263672 109.026314 8274.261719 144.003281 8510.177734 152.019409 5415.969727 152.031769 122033.398438 161.069427 3621.583252 170.042252 289323.5 182.02446 59830.023438 182.039139 5670.845215 195.050568 15403.229492 196.020569 5744.958008 196.036636 51174.128906 196.073532 6016.31543 211.050156 12052.194336 212.055115 3718.238281 214.049347 4393.551758 214.083405 29887.642578 236.075531 5603.951172 240.062027 13377.204102 257.79657 2732.248779 258.073517 81683.117188 266.124084 3130.502686 267.04129 4256.34668 268.058533 3620.627441 277.094635 6938.613281 285.084747 4206.070801 297.084045 4978.871094 311.082458 3607.197998 315.093811 13658.181641 316.065308 7853.640137 325.079834 18149.949219 334.07309 4894.836914 343.089752 25643.943359 370.084076 5278.960938 372.099823 10035.635742 390.08316 22990.576172 412.127625 4990.933594 430.141357 11144.975586 474.125977 3611.560303 484.114594 23631.845703 502.124969 258382.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016356217 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C12H15NO5/c1-18-9-4-2-8(3-5-9)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=HYWNWSDFRCOVKQ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:508 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356217 SCANS=13190 52.055038 19251.578125 61.097321 20731.894531 62.606339 21109.195312 72.205223 23623.939453 85.028954 434183.25 92.552383 68626.507812 109.044937 29360.404297 109.052437 694544.25 110.06031 1235971.5 115.069763 26864.71875 117.054764 102429.140625 120.044502 71171.304688 122.060081 869655.9375 124.135406 27209.494141 131.04924 104588.148438 132.043945 57368.101562 145.049454 298412.1875 148.063293 36751.867188 148.075485 1264307.25 150.091278 32903.710938 152.070557 30215.230469 153.077576 34981.402344 158.059799 111692.421875 167.093811 72847.304688 176.011292 29312.488281 176.070389 10570249.0 176.101974 70214.726562 193.104736 43405.425781 194.081009 10207794.0 204.065933 160344.6875 204.084854 23928.876953 204.101547 166641.96875 208.09697 179372.796875 218.080688 251736.296875 222.112289 78982.195312 236.09137 3131590.5 236.129013 100341.0625 254.081116 109875.148438 254.101776 3579933.5 254.137131 231241.921875 256.291382 28133.246094 259.86734 31025.978516 END IONS BEGIN IONS TITLE=CCMSLIB00016356218 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C12H15NO5/c1-18-9-4-2-8(3-5-9)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=HYWNWSDFRCOVKQ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356218 SCANS=13191 64.192596 141089.765625 65.039627 111012.007812 85.029137 566325.875 92.553131 434520.25 108.04467 2792366.75 109.052406 235244.9375 116.868462 120197.109375 119.177818 110980.203125 122.05999 162363.90625 123.049347 411034.84375 123.053558 230275.03125 123.067993 62756524.0 123.086372 480250.9375 124.075768 2158648.5 131.033661 392156.0 134.05983 207176.234375 145.049667 457644.4375 148.075577 2286817.75 162.091385 728248.0625 172.075424 238887.984375 176.070648 1306923.5 190.086121 11606486.0 208.096619 11091910.0 208.12561 165625.984375 218.080994 1798724.875 222.07666 242003.03125 236.067429 183169.046875 236.091644 6318943.5 236.109604 126784.84375 254.101929 13266887.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356219 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(CCC(=O)O)C(=O)O)cc1 INCHI=InChI=1S/C12H15NO5/c1-18-9-4-2-8(3-5-9)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17) INCHIAUX=HYWNWSDFRCOVKQ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch4_P4_F7.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356219 SCANS=13192 57.151211 11226.303711 66.319641 11621.475586 85.029037 94196.0 92.549637 33926.480469 92.555031 29609.166016 93.580803 12678.931641 108.045082 16710.654297 109.052521 36199.082031 111.714043 15646.222656 113.022263 15780.03418 115.087418 15718.708008 117.828377 14622.25293 120.901299 13305.977539 122.059959 60926.5 123.06797 2543356.0 124.075821 543545.8125 124.305069 14352.210938 131.034027 83987.085938 131.081421 14163.427734 136.039185 38238.289062 137.083267 19842.792969 137.243286 14282.335938 140.792465 16445.253906 145.049515 141351.328125 148.075577 61160.902344 154.04982 18829.810547 162.090927 75747.265625 168.065536 31658.701172 176.070496 262143.171875 184.611771 15104.226562 190.085907 165608.71875 208.096588 1460132.625 218.080231 111919.34375 222.076736 47253.082031 236.091095 135291.96875 254.101883 1467319.0 254.137482 55018.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016356220 PEPMASS=332.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C13H17NO9/c15-6-3-1-2-5(12(20)21)8(6)14-4-7(16)9(17)10(18)11(19)13(22)23/h1-3,7,9-11,14-19H,4H2,(H,20,21)(H,22,23)/t7-,9+,10+,11-/m0/s1 INCHIAUX=NNFWGBNJCZYLQQ-IANFPDNMSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1912 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356220 SCANS=13193 57.03442 79783.671875 68.627243 59678.46875 69.034126 185111.578125 70.43956 61444.84375 71.013428 245782.84375 73.029114 127696.914062 81.034058 104382.273438 84.961067 70196.039062 85.028862 298902.34375 87.044678 91357.203125 87.663612 59390.03125 92.547691 98093.359375 92.554047 303573.375 92.88736 66258.757812 97.028793 827896.0625 99.007828 78406.179688 99.044037 94807.351562 101.023666 80644.132812 102.508369 67396.507812 110.060204 71242.445312 115.039131 536766.0625 122.06041 89118.890625 125.023407 4636226.0 125.030533 65165.71875 133.049454 1191328.375 134.060211 528209.375 136.039215 7325731.0 136.050278 157972.328125 136.866119 85836.226562 138.054764 1614429.5 141.018173 319341.5625 143.033615 111646.757812 148.039154 6617419.5 150.054886 173558.953125 153.041901 117314.4375 153.246231 72407.039062 154.049728 3960065.5 158.06131 73052.71875 160.077255 103002.117188 162.054825 1257727.125 162.836365 70106.429688 166.049728 7382910.0 174.054916 283255.84375 176.033417 148332.765625 176.070496 243780.34375 178.049744 253493.96875 179.925903 72802.46875 180.06456 114258.164062 186.054443 391356.25 188.07045 633900.3125 190.049637 161618.015625 196.060379 176201.640625 198.055679 97388.679688 199.039398 84385.078125 203.056931 361537.53125 204.065186 284386.125 214.049225 528301.875 216.065399 1988877.75 220.060654 115033.8125 221.06781 187069.46875 232.059982 1081953.125 234.075668 82424.320312 242.04567 77370.601562 250.070374 997145.1875 250.979187 82844.515625 260.054871 608262.1875 268.081116 902635.6875 278.065643 3293633.25 278.111298 83989.789062 296.042725 94994.25 296.076202 2096585.375 296.101166 56532.859375 314.086487 3067470.5 332.097046 14634995.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356221 PEPMASS=354.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1cccc(O)c1NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O INCHI=InChI=1S/C13H17NO9/c15-6-3-1-2-5(12(20)21)8(6)14-4-7(16)9(17)10(18)11(19)13(22)23/h1-3,7,9-11,14-19H,4H2,(H,20,21)(H,22,23)/t7-,9+,10+,11-/m0/s1 INCHIAUX=NNFWGBNJCZYLQQ-IANFPDNMSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1817 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356221 SCANS=13194 54.84552 14663.34082 74.812187 19292.890625 88.518791 48992.152344 90.260643 17985.130859 92.55162 147406.640625 98.537033 20118.785156 123.580132 18259.136719 176.032013 35619.195312 188.031601 34178.667969 201.036835 217076.828125 238.046875 40936.601562 242.042969 24497.287109 260.052856 63230.644531 336.068451 795772.5625 353.989014 76155.21875 354.07901 10927313.0 354.170593 87613.539062 END IONS BEGIN IONS TITLE=CCMSLIB00016356222 PEPMASS=288.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_galacturonic acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C12H17NO7/c14-7-3-1-6(2-4-7)13-5-8(15)9(16)10(17)11(18)12(19)20/h1-4,8-11,13-18H,5H2,(H,19,20)/t8-,9+,10+,11-/m0/s1 INCHIAUX=GZJXMWSYMRIAGZ-ZDCRXTMVSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1674 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356222 SCANS=13195 73.129333 4332.385254 82.700363 4959.481934 85.296402 4420.994629 92.552109 20742.101562 103.022842 4422.113281 109.051514 16234.717773 110.060257 76942.914062 115.039452 7588.978516 121.051437 8080.412109 121.549156 5428.416504 122.060127 135608.765625 123.409416 4547.61084 125.023354 24153.15625 126.077393 10250.602539 133.049728 22962.619141 136.075623 34450.222656 138.077499 74278.335938 146.060349 6508.405273 148.075424 8686.649414 152.070404 8545.555664 153.267288 4584.699219 164.070389 6321.405762 176.071091 5085.71582 177.077881 13850.813477 206.080688 11932.444336 208.097382 4978.655273 221.615524 5352.14502 224.091202 15321.926758 252.084915 6735.272461 257.048767 5144.845703 258.119843 38267.734375 270.096069 160502.46875 270.120605 31889.796875 288.10733 375009.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016356223 PEPMASS=310.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CNc1ccc(O)cc1 INCHI=InChI=1S/C12H17NO7/c14-7-3-1-6(2-4-7)13-5-8(15)9(16)10(17)11(18)12(19)20/h1-4,8-11,13-18H,5H2,(H,19,20)/t8-,9+,10+,11-/m0/s1 INCHIAUX=GZJXMWSYMRIAGZ-ZDCRXTMVSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356223 SCANS=13196 54.538261 2021.575073 77.521263 4429.776367 78.526237 2208.535645 90.529739 2784.762207 92.553238 3685.777832 101.885246 2677.611572 130.121964 2872.085205 157.010803 3216.937744 164.090179 2846.091064 165.093781 4024.421387 165.130722 7886.07959 187.021317 6184.25 188.024673 3006.791992 194.057846 5239.182129 201.036743 20889.685547 216.062469 5245.240234 227.11348 2412.169189 292.078857 124673.28125 292.112061 4197.095703 310.014648 12254.385742 310.031738 5298.769531 310.089264 1650414.375 310.148743 9473.373047 310.163269 11627.572266 END IONS BEGIN IONS TITLE=CCMSLIB00016356224 PEPMASS=528.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H29N3O10S/c1-22(2)16(21(34)35)25-18(31)12(19(25)36-22)24-17(30)11(9-6-4-3-5-7-9)23-8-10(26)13(27)14(28)15(29)20(32)33/h3-7,10-16,19,23,26-29H,8H2,1-2H3,(H,24,30)(H,32,33)(H,34,35)/t10-,11+,12+,13+,14+,15-,16-,19+/m0/s1 INCHIAUX=JRZUDSAWEIQIGA-DEVCQIOVSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356224 SCANS=13197 55.049179 2699.660156 56.008991 2676.785889 58.684608 38988.667969 69.200844 2822.277588 70.065536 5338.346191 71.027367 3855.961182 91.054497 14521.692383 92.548027 5913.342285 92.554207 9089.985352 96.044868 3891.526855 97.028137 5818.311523 106.065437 48731.5 114.001038 28722.328125 114.037163 4923.801758 114.054871 14411.626953 115.038986 5944.432129 118.065224 36746.265625 120.080933 26148.044922 125.023407 28954.767578 130.064392 4018.35376 132.065521 55193.328125 132.080154 5057.691895 133.049362 13651.383789 134.544052 2886.230469 146.059525 9387.952148 147.027008 7415.651367 148.075317 5919.005859 150.075745 4862.290039 160.042007 31088.675781 160.060379 8878.414062 162.092422 3316.963623 164.052536 33963.152344 165.065552 18773.058594 174.054749 56841.484375 178.070938 153789.234375 178.085251 7966.096191 192.047562 68847.304688 192.101685 8314.098633 193.060028 6816.852051 196.06308 3722.780273 196.081436 117175.429688 208.096268 23705.220703 208.84491 2985.831787 210.546997 3033.352539 211.070938 11781.668945 220.096603 25628.037109 238.107422 17856.367188 248.091949 4577.088379 253.781006 4018.312256 259.089844 6900.519043 266.10199 204925.296875 279.354858 3266.74707 284.112488 908723.9375 294.096313 5454.014648 303.547272 3887.797363 305.095734 9095.998047 333.092224 5621.00293 466.160553 3418.618408 510.154144 37536.011719 527.702759 3628.281982 528.164246 687574.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356225 PEPMASS=528.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H29N3O10S/c1-22(2)16(21(34)35)25-18(31)12(19(25)36-22)24-17(30)11(9-6-4-3-5-7-9)23-8-10(26)13(27)14(28)15(29)20(32)33/h3-7,10-16,19,23,26-29H,8H2,1-2H3,(H,24,30)(H,32,33)(H,34,35)/t10-,11+,12+,13+,14+,15-,16-,19+/m0/s1 INCHIAUX=JRZUDSAWEIQIGA-DEVCQIOVSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356225 SCANS=13198 58.68457 20433.927734 64.902863 2517.721191 70.065483 2790.070801 75.212158 2898.612549 91.054291 10392.982422 95.187027 2684.783936 104.992119 5843.145508 106.065666 20967.576172 114.000603 12628.34082 114.055099 5547.788086 115.038986 3699.138916 118.065338 16987.347656 120.080818 8185.97168 120.986954 3299.385986 125.022911 12023.952148 126.973732 5640.023926 132.065643 25449.630859 133.049606 4437.524414 142.968979 13011.293945 144.985123 5977.658203 146.05983 5828.874023 149.002457 3573.079102 160.041977 18176.859375 160.061066 5808.402344 160.978531 4232.181152 164.052094 13428.618164 165.065994 5047.258789 174.05455 21934.097656 178.070831 74948.804688 178.086258 6004.219238 182.963211 7100.192383 192.047348 33822.738281 192.100739 3879.077148 193.060349 5397.147949 196.081528 65659.710938 208.09613 13780.149414 211.071167 9029.554688 220.095352 14436.217773 238.107803 8365.901367 245.074265 2919.058594 259.090698 3636.122314 266.102142 100296.445312 268.089905 3635.959473 284.112518 452646.8125 305.094971 4336.210938 324.047485 6360.037598 336.999786 3673.290283 394.161194 3592.785889 424.095642 13860.085938 510.151886 15879.634766 528.164551 361694.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356226 PEPMASS=528.165 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_galacturonic acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O INCHI=InChI=1S/C22H29N3O10S/c1-22(2)16(21(34)35)25-18(31)12(19(25)36-22)24-17(30)11(9-6-4-3-5-7-9)23-8-10(26)13(27)14(28)15(29)20(32)33/h3-7,10-16,19,23,26-29H,8H2,1-2H3,(H,24,30)(H,32,33)(H,34,35)/t10-,11+,12+,13+,14+,15-,16-,19+/m0/s1 INCHIAUX=JRZUDSAWEIQIGA-DEVCQIOVSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1772 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356226 SCANS=13199 58.68457 21456.742188 70.065681 3929.067139 70.526993 2654.35083 82.81012 3086.508545 91.054581 6242.195801 92.551941 3757.025146 104.992073 3850.550293 106.065376 23689.271484 106.706543 2934.042969 114.00103 16303.983398 115.039284 4909.081055 118.065269 15641.848633 120.080902 7394.649414 121.010933 3094.647705 125.023788 15632.085938 132.065338 29956.6875 132.080338 3828.758545 133.049179 6378.737793 144.984467 3644.037598 146.059875 8210.035156 160.042374 18221.882812 160.059219 4318.078613 164.052551 15159.301758 165.06546 8431.353516 174.054825 30000.050781 178.070999 79413.65625 178.086288 6027.660645 192.047699 37651.542969 192.102036 4208.129395 193.060287 3904.767822 196.081421 69258.242188 208.096054 16002.157227 211.07106 6545.19043 220.096008 11613.582031 238.107315 10671.208984 266.101807 112012.648438 269.321777 3078.807373 282.076019 5539.054199 284.112488 502008.625 305.09494 7178.059082 439.804901 3975.439697 478.20636 3038.451416 510.15152 15689.453125 528.164185 371089.65625 546.950745 3635.678467 END IONS BEGIN IONS TITLE=CCMSLIB00016356227 PEPMASS=302.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO7/c1-21-8-4-2-7(3-5-8)14-6-9(15)10(16)11(17)12(18)13(19)20/h2-5,9-12,14-18H,6H2,1H3,(H,19,20)/t9-,10+,11+,12-/m0/s1 INCHIAUX=YFDVPNYPSFJLHM-QCNOEVLYSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356227 SCANS=13200 57.03429 69196.421875 61.02919 62487.027344 61.90662 19193.660156 64.615822 20810.542969 67.539421 17751.134766 68.269547 17791.925781 69.03434 33705.863281 71.013397 54745.011719 71.105766 18508.882812 72.873657 18848.587891 73.029182 143557.5625 74.405617 20899.220703 75.530098 36478.996094 82.413582 21764.03125 84.74366 24516.777344 85.029007 95054.375 87.044647 69755.328125 90.587051 21545.035156 92.548897 50315.398438 92.555 31719.201172 92.841072 24099.439453 97.028862 143785.953125 99.00808 66322.796875 99.044693 33866.15625 103.039574 31082.734375 107.049599 28643.484375 108.045013 22539.746094 109.052719 201612.046875 115.039169 405585.5 116.461014 18736.398438 117.018707 25216.927734 120.044594 33248.230469 122.060463 97441.921875 123.067902 603397.25 124.075813 3936560.75 125.023422 462543.6875 126.107658 30199.310547 133.049545 824160.3125 134.059631 137744.421875 136.075623 3207159.25 140.098343 35315.527344 148.075653 150641.328125 150.091324 1598106.125 160.075394 51221.152344 161.045029 27481.095703 162.091385 120318.960938 166.086578 130207.171875 173.082916 24885.757812 178.085495 117381.21875 183.101746 28444.851562 190.086975 51356.925781 191.079407 17573.863281 191.093857 759791.6875 204.101562 26287.414062 208.09642 43287.28125 220.096588 73642.242188 222.112381 156440.546875 226.107224 314124.21875 230.081238 33052.941406 238.107269 228465.890625 256.117188 162055.0625 266.10141 133352.796875 284.112488 3165157.5 300.188965 26814.925781 302.123047 12423041.0 302.181519 28929.65625 302.199432 196550.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016356228 PEPMASS=302.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO7/c1-21-8-4-2-7(3-5-8)14-6-9(15)10(16)11(17)12(18)13(19)20/h2-5,9-12,14-18H,6H2,1H3,(H,19,20)/t9-,10+,11+,12-/m0/s1 INCHIAUX=YFDVPNYPSFJLHM-QCNOEVLYSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1876 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356228 SCANS=13201 55.883839 121192.046875 57.034149 288704.6875 58.083931 121742.34375 59.700611 100473.914062 64.5448 96752.078125 73.029083 362144.03125 75.529907 175595.96875 81.445351 112604.710938 85.0289 373658.6875 87.044449 134978.90625 92.549423 254122.0 92.554947 276473.46875 97.02887 649185.125 99.007736 227614.21875 109.052406 607580.5 115.039268 1431890.75 120.044899 136598.796875 122.060532 491163.09375 123.06781 1817082.0 124.07576 12506560.0 124.08271 245091.890625 125.023438 1493564.875 126.520279 121794.210938 133.049423 2757898.75 134.059479 432008.4375 136.064606 237556.28125 136.075546 10392391.0 136.086227 322196.15625 148.075287 474603.625 150.091263 4929903.5 160.075302 301014.5 162.091019 261570.203125 166.086212 316028.28125 173.083344 214833.859375 178.086273 440560.46875 190.085754 168751.984375 191.093781 2167272.25 208.097687 180348.546875 220.097092 194158.53125 222.112671 588922.25 226.10701 980257.125 230.080521 132046.15625 238.106552 809010.1875 256.117096 434881.46875 266.101471 454132.40625 284.112457 10260960.0 302.122925 41652564.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356229 PEPMASS=302.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO7/c1-21-8-4-2-7(3-5-8)14-6-9(15)10(16)11(17)12(18)13(19)20/h2-5,9-12,14-18H,6H2,1H3,(H,19,20)/t9-,10+,11+,12-/m0/s1 INCHIAUX=YFDVPNYPSFJLHM-QCNOEVLYSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:974 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356229 SCANS=13202 50.140411 6791.342773 57.034409 16000.515625 58.722408 9111.375 59.04977 10360.245117 61.029179 11976.706055 65.742851 9197.080078 69.03421 21479.285156 71.013474 13914.953125 73.029213 23861.332031 75.044884 24056.074219 84.896812 9540.460938 85.028923 31742.548828 87.044609 26035.037109 92.551048 32853.976562 95.049469 40361.265625 97.029068 41061.484375 99.008148 68920.046875 103.039436 13000.480469 106.065498 19660.582031 109.052689 41099.289062 110.060349 578831.5625 111.044243 62039.804688 115.039253 123436.960938 118.055252 9002.804688 120.044907 58786.121094 122.060181 1692458.25 123.063927 20428.076172 125.023514 27792.478516 126.066292 136616.671875 129.054703 38994.679688 131.033859 19945.886719 133.049515 305869.8125 134.059692 59629.113281 136.075607 203677.734375 139.038818 321187.625 140.092392 12443.852539 142.345749 9408.47168 146.059998 135063.34375 147.065216 32311.845703 148.0755 37539.03125 152.070602 110511.484375 157.049835 22799.417969 159.067535 43662.828125 160.075211 53831.554688 162.05513 14494.172852 164.070496 38723.46875 170.060089 37557.234375 174.055588 14488.77832 175.059814 184656.875 175.073395 15926.495117 176.07019 47638.902344 177.078278 137939.265625 178.085999 106603.875 188.070465 93956.929688 193.070694 19776.195312 194.080963 40542.507812 198.055267 22124.130859 206.081024 145577.6875 212.091095 15370.063477 216.065857 56295.425781 224.091492 146435.453125 230.080429 34853.324219 234.074982 14501.992188 242.102234 25850.189453 248.091614 31889.398438 252.086807 33087.214844 266.101501 35681.613281 270.096771 286850.6875 270.126129 10768.310547 284.08017 21769.017578 284.112549 1206904.625 293.301697 8849.854492 302.123047 2477120.0 316.075714 10406.291992 END IONS BEGIN IONS TITLE=CCMSLIB00016356230 PEPMASS=302.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO7/c1-21-8-4-2-7(3-5-8)14-6-9(15)10(16)11(17)12(18)13(19)20/h2-5,9-12,14-18H,6H2,1H3,(H,19,20)/t9-,10+,11+,12-/m0/s1 INCHIAUX=YFDVPNYPSFJLHM-QCNOEVLYSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:2470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356230 SCANS=13203 61.02911 88111.460938 69.034241 43227.734375 73.0289 150518.25 85.028732 117392.859375 87.044617 66301.9375 92.553627 223265.0625 97.028542 155921.75 99.008003 57518.761719 99.045067 38710.691406 103.03968 39794.90625 104.467194 36820.21875 104.474319 43861.175781 106.065727 49057.035156 109.052277 176384.609375 115.039238 406021.375 122.060341 146259.734375 123.06781 669276.6875 124.075752 4168062.25 124.082802 70312.664062 124.085258 89290.382812 125.02343 515557.5625 133.04953 779579.375 134.059967 122812.890625 136.075577 3605614.75 140.069382 53792.035156 148.075775 154419.34375 150.079163 75528.296875 150.091248 1419838.75 153.644531 46827.566406 160.075607 61837.113281 162.09079 98403.875 165.916183 46299.894531 166.085968 125568.296875 173.083252 47095.195312 178.086258 119200.25 178.391556 38621.113281 190.085876 63074.25 191.09375 830033.5625 204.102219 66059.796875 204.574203 62462.570312 208.097427 47144.6875 220.096252 67671.945312 222.112152 142649.4375 223.308807 42350.089844 226.107162 385748.6875 230.080612 40968.058594 238.106705 224678.171875 256.117065 94879.046875 266.101959 187568.0625 284.112366 3590335.25 302.122894 14340875.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356231 PEPMASS=324.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_galacturonic acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)cc1 INCHI=InChI=1S/C13H19NO7/c1-21-8-4-2-7(3-5-8)14-6-9(15)10(16)11(17)12(18)13(19)20/h2-5,9-12,14-18H,6H2,1H3,(H,19,20)/t9-,10+,11+,12-/m0/s1 INCHIAUX=YFDVPNYPSFJLHM-QCNOEVLYSA-N PUBMED=galacturonicacid_Amine_batch4_P4_F9.mzML:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356231 SCANS=13204 71.983093 3418.26123 79.437317 3116.073486 79.583107 2993.601074 81.025337 5875.501465 85.019234 2905.774658 86.096748 3599.254639 87.309067 2847.329834 88.976562 2698.156006 92.55175 25591.333984 97.412949 3581.554443 113.021149 10411.631836 135.004364 4331.970215 136.075455 12667.260742 145.049789 4471.185547 146.058731 3485.155029 147.268219 3495.407471 171.025406 3775.13501 182.996735 3187.716309 183.026016 9412.495117 188.068222 5327.655273 194.081436 4502.710449 201.036697 88588.359375 202.482697 2842.215088 231.015167 3679.861328 248.089142 14203.927734 277.281647 3080.941406 278.100861 4237.399414 279.170227 3968.099365 282.515503 3832.876709 306.057098 6180.03125 306.094299 327931.1875 324.104858 1462258.125 324.184296 11172.231445 END IONS BEGIN IONS TITLE=CCMSLIB00016356232 PEPMASS=258.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO4/c1-2-3-4-5-6-10-14-11(13(17)18)8-7-9-12(15)16/h3-4,11,14H,2,5-10H2,1H3,(H,15,16)(H,17,18)/b4-3- INCHIAUX=IJZAJWZOWQLCEX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1022 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356232 SCANS=13205 50.554279 4649.536133 55.01897 7566.681641 55.055119 155546.484375 56.050732 7419.362793 64.541412 13058.975586 69.070648 54391.265625 69.621132 4823.166992 70.065742 12831.257812 77.156662 5577.434082 78.296181 4454.931152 79.323578 5581.847168 82.065666 38395.386719 84.081383 92652.039062 92.552238 18514.921875 95.086037 94322.179688 97.101608 159352.265625 98.060493 411777.84375 99.044632 40375.316406 100.076134 18688.117188 101.059952 19523.400391 110.060364 52138.371094 112.075996 350194.875 112.082329 4659.389648 112.112534 7787.323242 114.128029 44686.015625 116.070793 90494.132812 128.070648 641687.0 130.086288 458286.3125 130.100693 7248.675293 140.104614 5018.85498 144.065521 442743.40625 144.074188 8410.255859 145.049103 26277.810547 146.081528 5619.384766 152.106766 8290.625 152.14328 161457.640625 156.065399 305429.46875 162.076019 85629.890625 166.159256 13646.475586 170.117355 81957.390625 174.076004 160322.109375 180.151443 6979.166016 194.154053 81097.492188 212.123016 17219.927734 212.164337 3526000.0 230.174973 10529.126953 240.159149 152559.078125 258.113495 48108.171875 258.125397 34973.007812 258.1698 6152704.5 258.213837 28397.070312 258.226746 36102.414062 260.171997 5676.213379 END IONS BEGIN IONS TITLE=CCMSLIB00016356233 PEPMASS=258.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO4/c1-2-3-4-5-6-10-14-11(13(17)18)8-7-9-12(15)16/h3-4,11,14H,2,5-10H2,1H3,(H,15,16)(H,17,18)/b4-3- INCHIAUX=IJZAJWZOWQLCEX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356233 SCANS=13206 53.039921 12409.09668 55.018871 9244.990234 55.055119 339787.9375 55.057541 8931.133789 56.050579 13381.140625 56.0769 8286.206055 61.403381 10151.991211 63.415901 8996.426758 64.541267 25227.248047 67.054993 16493.9375 69.07061 113709.414062 70.065781 37452.875 71.04982 12725.947266 80.636429 10807.157227 82.065819 88196.4375 83.049927 11456.392578 84.08136 181000.375 91.054626 11701.701172 92.553864 42248.125 95.086029 195307.703125 97.095627 18558.697266 97.101601 310802.5625 98.06044 870057.875 98.066017 12615.535156 99.044479 67413.039062 100.075996 44182.632812 101.059929 38253.0 102.055397 16011.486328 110.060204 97064.84375 110.096527 30067.759766 112.075974 755555.0 112.111771 16531.355469 114.127983 136591.546875 116.07074 188803.71875 118.142372 14173.446289 127.345779 9582.665039 128.070648 1307995.5 128.078278 20554.283203 130.086212 975050.25 130.094742 17624.410156 144.06546 920994.3125 144.074554 11311.432617 144.077652 11921.251953 145.049103 47144.429688 146.08078 18651.044922 152.131241 19648.597656 152.14328 369730.125 156.065353 639832.625 157.595963 10643.859375 162.047882 10762.327148 162.075958 143561.953125 166.159027 17450.984375 170.117218 160508.96875 174.06134 21277.130859 174.075912 344825.96875 176.073883 16749.3125 184.096863 12174.099609 194.154205 173663.25 198.148682 150204.78125 212.164246 7228565.0 212.206314 44618.386719 216.157806 13667.320312 230.174469 26998.017578 240.158936 272618.3125 240.214111 39179.433594 258.169708 12774118.0 258.213959 55363.105469 258.226074 88971.507812 258.258545 21925.470703 260.197998 13057.120117 END IONS BEGIN IONS TITLE=CCMSLIB00016356234 PEPMASS=258.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Aminoadipic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO4/c1-2-3-4-5-6-10-14-11(13(17)18)8-7-9-12(15)16/h3-4,11,14H,2,5-10H2,1H3,(H,15,16)(H,17,18)/b4-3- INCHIAUX=IJZAJWZOWQLCEX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356234 SCANS=13207 53.040081 157554.40625 54.028912 108496.601562 55.01886 146068.875 55.05267 206076.328125 55.055149 2371197.0 55.057838 195709.671875 64.541527 185501.1875 68.223892 146156.8125 69.070686 789513.0625 69.073639 139196.40625 70.065941 292547.15625 75.850388 137650.53125 82.06572 685045.4375 84.081367 1364205.625 88.963287 145504.875 92.460648 139876.0625 92.550568 413911.34375 95.086098 1230261.0 97.101677 2375006.0 98.060478 5664206.0 98.066963 230299.1875 99.044434 504541.09375 100.075821 237296.984375 101.060211 212983.515625 110.060257 665236.25 112.076012 5493484.0 114.128029 535334.5 116.070908 1295854.75 128.06076 163025.515625 128.070679 8897568.0 128.080505 235026.40625 130.086288 6531168.0 144.05397 255278.015625 144.06546 6668443.0 145.049438 435526.3125 152.143234 2162946.0 156.065445 4525096.5 162.075928 1106759.0 166.158936 173583.953125 170.117752 953571.25 174.075806 1909664.125 191.970734 152259.96875 194.154327 1127602.375 212.164307 49911868.0 240.159027 2702493.0 244.198975 131611.671875 248.535873 179587.5 258.169739 94566760.0 258.226837 600461.375 END IONS BEGIN IONS TITLE=CCMSLIB00016356235 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H25NO2/c1-3-4-5-6-7-11-17-12-10-14-8-9-15(18)16(13-14)19-2/h4-5,8-9,13,17-18H,3,6-7,10-12H2,1-2H3/b5-4- INCHIAUX=HSMGNOJLIULYKX-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356235 SCANS=13208 54.293411 190270.75 55.05521 181680.15625 56.943562 150682.65625 61.032131 176188.3125 65.039337 276061.15625 66.047821 464488.15625 70.065903 466214.90625 79.055107 218283.359375 85.939438 202121.1875 89.023941 220231.640625 90.868668 187789.265625 91.054733 11024715.0 91.059372 165047.78125 92.549583 756296.0625 95.049652 6823215.5 95.085907 808087.0625 97.101608 434735.15625 107.049271 258416.4375 111.22258 247148.84375 114.120209 389949.625 114.128059 5355553.0 114.766563 217977.5625 119.049301 23791732.0 123.080269 2058037.0 126.127777 7598839.5 136.051804 3437112.5 137.059586 3132141.25 139.075424 538626.75 150.065506 260691.078125 151.028503 379663.65625 151.035477 571024.25 151.049683 3095342.5 151.055115 1072631.125 151.075287 416756896.0 151.095215 3206783.0 151.100388 2822577.0 151.108063 1216864.625 151.129364 285412.25 180.102936 250013.015625 180.443314 255474.734375 264.137054 1245802.625 264.148315 729198.4375 264.195496 177444368.0 264.241882 1085246.5 264.253784 1335567.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356236 PEPMASS=264.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methoxytyramine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCc1ccc(O)c(OC)c1 INCHI=InChI=1S/C16H25NO2/c1-3-4-5-6-7-11-17-12-10-14-8-9-15(18)16(13-14)19-2/h4-5,8-9,13,17-18H,3,6-7,10-12H2,1-2H3/b5-4- INCHIAUX=HSMGNOJLIULYKX-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:650 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356236 SCANS=13209 50.23278 15686.337891 62.164261 15432.226562 66.047691 17900.958984 70.065742 26150.40625 84.421638 16269.268555 85.747398 16739.376953 91.05471 315201.375 92.549141 34062.191406 92.554176 35225.152344 95.049629 231992.28125 95.085899 27292.255859 97.101471 21878.095703 109.10183 17789.474609 109.346184 19694.945312 114.12796 182575.53125 119.049271 842282.5 123.08065 61091.9375 126.127769 256441.578125 136.051651 125575.679688 137.059341 104958.554688 151.04248 30553.433594 151.049957 102613.867188 151.054886 65472.449219 151.075241 14651780.0 151.100601 104157.335938 155.033859 19477.3125 185.859238 22693.341797 246.18457 37234.695312 248.526337 16635.503906 252.791031 18216.251953 264.195404 6351374.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356237 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H22N2O3/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)16(21)18-12-15(19)20/h3-4,7-10,17H,2,5-6,11-12H2,1H3,(H,18,21)(H,19,20)/b4-3- INCHIAUX=YDBOJIDFBADKFV-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:652 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356237 SCANS=13210 54.033489 396978.46875 54.036121 149810.0 55.052689 112790.859375 55.05508 803307.3125 64.387321 63588.933594 67.054863 119894.023438 69.070473 288166.15625 69.716713 50902.003906 86.872704 65615.117188 92.050247 161247.796875 92.552582 317366.0 94.065399 199113.921875 97.10128 411215.3125 105.058144 293143.15625 106.06543 837703.75 118.065681 315514.125 118.396744 64019.023438 119.037567 276138.46875 119.073143 303721.59375 120.044548 3956204.75 123.176872 64613.660156 128.80307 77939.6875 130.064987 78416.96875 132.044327 274830.34375 132.080688 72634.476562 134.06015 89483.359375 137.047134 134268.046875 145.088669 470640.625 145.978638 82693.1875 146.05986 294399.3125 161.070374 289577.25 163.086365 228539.0 173.11972 168063.0625 177.078125 260462.40625 188.75061 76926.578125 190.158768 1751781.5 195.076523 260549.4375 207.07634 5442909.0 214.614136 96388.195312 216.044632 105153.421875 216.094696 1189872.625 216.138123 206165312.0 216.171768 980105.375 216.18187 1385396.0 216.194153 547761.0625 216.218643 225758.0 291.169983 5480155.5 302.540802 82411.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016356238 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H22N2O3/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)16(21)18-12-15(19)20/h3-4,7-10,17H,2,5-6,11-12H2,1H3,(H,18,21)(H,19,20)/b4-3- INCHIAUX=YDBOJIDFBADKFV-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:351 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356238 SCANS=13211 54.03355 43402.886719 55.05267 14416.016602 55.055099 138372.546875 69.070869 47915.855469 69.073898 11594.970703 91.054977 8619.90332 92.05011 18276.570312 92.551498 25011.716797 94.065369 31385.029297 97.101593 92427.765625 105.058197 33690.730469 106.058723 13865.123047 106.065453 163661.78125 109.597954 8827.354492 118.065529 31677.898438 119.03743 24245.691406 119.07328 24920.175781 120.04451 743267.8125 120.051582 11024.884766 131.072922 8138.572754 132.044205 36847.253906 134.060135 19082.494141 137.047241 8837.333008 145.088165 48756.121094 146.059647 30134.873047 148.112 11240.435547 159.305405 9797.597656 161.070175 48288.253906 163.08667 44918.089844 177.078232 37547.761719 190.158905 352916.40625 191.162125 29407.535156 195.076767 63588.648438 207.076263 1163441.875 214.602264 13572.719727 214.618881 13837.875977 216.057388 25991.179688 216.081894 52777.105469 216.094757 139132.625 216.104019 123766.078125 216.138092 21412722.0 216.172058 97219.53125 216.1819 126471.585938 216.206619 27377.417969 216.230804 18963.470703 217.672318 17140.248047 245.163467 16314.544922 273.240784 52109.699219 291.169861 1306865.5 291.249115 64796.242188 END IONS BEGIN IONS TITLE=CCMSLIB00016356239 PEPMASS=291.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Aminohippuric acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1ccc(C(=O)NCC(=O)O)cc1 INCHI=InChI=1S/C16H22N2O3/c1-2-3-4-5-6-11-17-14-9-7-13(8-10-14)16(21)18-12-15(19)20/h3-4,7-10,17H,2,5-6,11-12H2,1H3,(H,18,21)(H,19,20)/b4-3- INCHIAUX=YDBOJIDFBADKFV-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:2635 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356239 SCANS=13212 56.817928 1645.594482 60.734539 2043.410278 85.422722 1755.284668 92.552887 7868.095215 92.849953 1949.465698 118.064743 2069.480713 120.044487 2695.795898 125.439507 2093.437744 190.400803 2447.414795 193.137589 3342.606445 207.07666 4286.330566 215.681808 2457.953857 216.138031 113892.984375 231.149277 1993.746094 291.287628 2637.554688 294.037048 2071.32959 END IONS BEGIN IONS TITLE=CCMSLIB00016356240 PEPMASS=317.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Hydroxytryptophan_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O INCHI=InChI=1S/C18H24N2O3/c1-2-3-4-5-6-9-19-17(18(22)23)10-13-12-20-16-8-7-14(21)11-15(13)16/h3-4,7-8,11-12,17,19-21H,2,5-6,9-10H2,1H3,(H,22,23)/b4-3-/t17-/m0/s1 INCHIAUX=RLXLJKHTHOPXDW-LIMHQNJXSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356240 SCANS=13213 51.01553 82322.96875 55.055279 36666.195312 55.538849 15374.230469 60.045231 139279.28125 67.055023 77107.664062 69.070778 31932.398438 69.60524 15791.578125 70.065857 63448.773438 77.039612 29097.978516 77.949463 19398.261719 79.295547 18058.044922 82.065773 20975.394531 82.770607 23221.804688 84.081337 47935.402344 88.031883 28790.935547 88.039864 1681533.0 92.553589 97520.070312 93.07029 38707.640625 95.085991 1727395.875 96.081306 23375.113281 97.101677 140178.625 98.096893 46475.382812 103.054703 69875.195312 106.065407 19311.894531 107.086227 21749.074219 109.903648 17907.605469 114.05526 76003.992188 114.127937 819387.75 115.054703 66405.992188 117.057167 34971.789062 120.080948 140064.828125 124.112183 3060994.5 126.127663 163945.75 128.06311 20159.849609 128.070618 977312.0625 128.08049 30694.005859 130.065018 45475.90625 130.928528 24079.308594 131.048889 104546.625 132.08078 184316.515625 133.0522 106819.234375 133.064606 37040.785156 134.059967 1282402.25 136.31752 16777.001953 142.065491 44286.921875 142.122757 151963.296875 146.059708 181388.078125 147.202011 24085.869141 147.212784 38139.773438 148.044098 70871.890625 148.051086 237915.890625 148.056412 162288.578125 148.075562 32177136.0 148.0952 150582.53125 148.100372 182519.359375 148.107468 87227.953125 148.11377 37691.363281 148.946091 28090.041016 152.10643 121252.320312 158.059982 526626.625 158.07341 20203.394531 159.044632 31223.996094 159.067154 198881.765625 160.039413 165128.0 160.061401 23770.003906 160.075562 3538217.0 162.002426 27731.142578 162.026993 108361.09375 162.032867 105073.953125 162.054779 15567904.0 163.052185 22817.279297 167.38797 20590.921875 170.117386 6030365.5 172.133316 64366.730469 176.069778 97778.21875 186.041428 15162.876953 186.054794 1449702.625 189.102203 36035.273438 202.669632 33601.191406 203.990982 40509.480469 204.014008 92773.03125 204.026001 295244.0 204.034286 275634.40625 204.065414 40660864.0 204.117172 95082.101562 205.475281 43162.660156 254.154205 23600.099609 271.180145 556429.75 271.208038 40866.703125 317.110321 45530.726562 317.125549 59821.835938 317.185486 9523168.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356241 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCCC(=O)O INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-8-11-14-12-9-6-7-10-13(15)16/h3-4,14H,2,5-12H2,1H3,(H,15,16)/b4-3- INCHIAUX=IUECTRSVUMRAOX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356241 SCANS=13214 53.09798 132997.3125 54.87833 134632.8125 55.052921 201466.640625 55.055111 4688848.5 57.047859 914571.4375 57.05061 332787.65625 68.018829 150353.375 69.070633 7609341.0 69.073631 191770.515625 70.76136 154746.921875 73.062576 144969.359375 73.065651 1378872.5 79.054962 393303.65625 81.070381 180700.609375 84.081573 254787.125 92.55349 758838.75 95.085648 246644.8125 96.081383 746977.625 97.065224 2573149.5 97.101593 4049896.25 98.096863 12909307.0 102.98671 215270.15625 110.096512 299157.90625 112.112106 347256.375 114.091629 7907392.0 114.120232 387440.09375 114.128021 6234767.0 115.068451 248599.859375 115.075661 2252058.25 126.0914 25712534.0 126.127991 180123.0 128.107224 1807020.5 132.10173 1691811.375 140.105988 259458.71875 144.101868 6887806.0 154.122589 234728.5625 168.138565 444136.75 174.460281 193172.375 182.190491 927278.3125 192.174377 298868.1875 210.185043 7408556.0 228.09404 403781.15625 228.135056 852086.9375 228.148468 2358061.5 228.195633 358353184.0 228.23233 1686931.375 228.242935 2177243.25 228.256683 759183.625 228.283218 472114.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356242 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=6-aminocaproic acid_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCCC(=O)O INCHI=InChI=1S/C13H25NO2/c1-2-3-4-5-8-11-14-12-9-6-7-10-13(15)16/h3-4,14H,2,5-12H2,1H3,(H,15,16)/b4-3- INCHIAUX=IUECTRSVUMRAOX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356242 SCANS=13215 51.943199 189818.078125 53.397831 232318.71875 55.052681 518909.25 55.055111 5164733.5 57.047791 1248907.875 58.709949 203342.796875 67.054939 224294.890625 68.429153 228125.5 69.070633 8105923.5 73.065536 1365749.25 78.980621 201416.328125 79.054733 455949.625 81.070587 409624.75 85.357002 229582.453125 92.549454 425484.09375 92.554413 439059.0 95.085968 300295.28125 96.080994 1125075.25 97.065239 2446180.75 97.101593 3976098.0 98.09034 483781.09375 98.09687 13648697.0 112.112534 336903.34375 114.091614 8417228.0 114.120262 482021.8125 114.127937 6991185.5 115.068138 419786.21875 115.0755 3196880.5 118.140121 284697.25 126.091393 29747862.0 128.10733 2063767.125 131.831802 252967.328125 132.101547 1463667.625 136.788712 313844.28125 140.106903 366822.15625 144.101944 8184729.5 144.110641 169710.75 168.139069 472472.1875 182.190704 602174.25 210.16864 193559.578125 210.185043 9522403.0 226.54332 290660.0 227.698914 269386.90625 228.108688 372423.40625 228.148361 3047395.75 228.15831 2510881.0 228.195633 464906592.0 228.232422 2270297.0 228.24295 2879585.0 228.297134 478618.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016356243 PEPMASS=285.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C15H28N2O3/c1-3-4-5-6-8-11-16-12-9-7-10-14(15(19)20)17-13(2)18/h4-5,14,16H,3,6-12H2,1-2H3,(H,17,18)(H,19,20)/b5-4-/t14-/m0/s1 INCHIAUX=VMMVVNHKAZZEMP-WSNITJDQSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356243 SCANS=13216 55.053162 348078.46875 55.055538 588585.6875 56.05027 140468.40625 59.109951 145002.78125 60.04517 509296.25 66.58371 149054.46875 67.055054 202561.75 69.070808 451475.125 71.09655 143974.859375 71.302803 698187.375 71.306168 176439.015625 72.045174 195480.234375 73.836021 182438.953125 74.024612 220311.34375 84.081367 33540672.0 85.065277 1146864.0 86.097008 2071479.625 92.548721 471025.0625 92.554741 420010.5625 94.146263 156737.265625 97.101349 1068101.125 98.09684 4761206.5 102.091667 615726.625 110.096428 336807.6875 112.076172 309498.15625 112.112343 400261.0 113.107628 558565.875 114.127983 5482349.5 124.112328 396388.65625 126.091377 6954977.0 126.1278 406428.625 128.070648 521907.59375 128.10701 1318439.5 129.10231 1485568.0 130.07843 407296.78125 130.086243 23301964.0 142.086563 465951.625 147.112427 250236.703125 150.127899 399356.34375 154.086578 907750.5 155.117752 1531734.625 157.133591 330917.0 166.158813 380570.40625 172.096436 3461749.0 180.174469 36431732.0 182.190002 3598455.5 183.112656 220630.296875 184.097198 183292.3125 189.123596 426268.8125 197.201019 1989550.25 198.184952 9166599.0 201.12326 934359.1875 207.186798 274049.3125 208.168655 1450731.5 225.195877 24455882.0 226.179321 952302.625 239.211548 432448.375 241.227005 1738884.125 243.20639 26806674.0 249.195419 2138408.25 255.4216 171324.53125 267.206085 1695703.125 285.151459 1918883.25 285.164703 1596778.875 285.216888 287485760.0 285.268127 1384924.0 285.283325 1922575.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356244 PEPMASS=285.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ac-Lys-OH_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCC[C@H](NC(C)=O)C(=O)O INCHI=InChI=1S/C15H28N2O3/c1-3-4-5-6-8-11-16-12-9-7-10-14(15(19)20)17-13(2)18/h4-5,14,16H,3,6-12H2,1-2H3,(H,17,18)(H,19,20)/b5-4-/t14-/m0/s1 INCHIAUX=VMMVVNHKAZZEMP-WSNITJDQSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356244 SCANS=13217 55.0532 328076.9375 55.055519 832909.4375 60.045231 396763.125 67.054947 356377.03125 69.070839 557058.25 71.302887 712860.5 78.082199 289412.71875 79.590508 247175.234375 84.081383 42532136.0 85.065437 1464747.875 86.096992 2985407.25 92.552322 957961.4375 94.652031 267502.625 97.101624 1050071.875 98.096878 5974735.0 102.091743 449274.75 103.975273 307028.65625 110.096786 433950.625 112.075607 492144.46875 112.112534 359898.4375 113.107521 674509.75 114.128029 6502734.0 114.135963 389870.75 124.075737 369719.9375 124.112228 318264.9375 126.091476 8216103.5 126.127838 408127.71875 128.070862 811877.125 128.106812 1644691.5 129.10202 1768452.875 130.078522 414199.53125 130.086243 28668192.0 142.08606 337158.3125 150.127975 537603.0 152.107452 341353.65625 154.086243 1146814.625 155.117645 1925567.625 166.159088 537420.4375 172.096512 3757073.25 180.1745 45081376.0 181.178009 279810.28125 182.190338 3814342.25 189.051147 294229.375 189.123245 672614.375 197.201187 2155590.0 198.185043 11695489.0 201.123276 937590.625 207.185501 606141.5 208.169647 1645631.625 225.195877 28798062.0 225.218887 412586.6875 226.179672 880860.125 239.21019 689234.625 241.22673 2228068.75 243.206406 33080762.0 249.195648 2014161.5 267.205994 1761732.25 285.15094 2402667.25 285.216888 363144704.0 285.268341 1776286.125 285.282745 2027175.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356245 PEPMASS=232.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C16H25N/c1-3-4-5-6-10-13-17-15(2)14-16-11-8-7-9-12-16/h4-5,7-9,11-12,15,17H,3,6,10,13-14H2,1-2H3/b5-4- INCHIAUX=UWYZKZVCHAXVHL-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356245 SCANS=13218 51.023911 54624.941406 53.555229 51875.882812 55.05312 43259.117188 55.055099 381403.28125 56.651588 55417.351562 58.050671 123167.59375 65.039597 64382.273438 69.070641 177502.96875 84.915268 61037.960938 85.526131 63735.363281 91.043137 201789.796875 91.054749 35395832.0 92.547577 90433.835938 92.55381 349942.53125 97.101639 1211565.5 105.070488 309835.40625 112.111877 65758.320312 114.121788 84270.273438 114.127937 5496931.5 114.139671 78744.15625 119.085693 25430820.0 119.103363 153595.015625 124.852219 57195.132812 140.143204 599389.125 148.112549 120548.445312 161.695908 73466.648438 162.678802 57796.78125 171.532379 66474.585938 219.750061 64131.660156 230.656479 66324.078125 232.157425 410448.21875 232.168686 349198.90625 232.205688 63471264.0 232.254318 410166.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016356246 PEPMASS=232.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Amphetamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)Cc1ccccc1 INCHI=InChI=1S/C16H25N/c1-3-4-5-6-10-13-17-15(2)14-16-11-8-7-9-12-16/h4-5,7-9,11-12,15,17H,3,6,10,13-14H2,1-2H3/b5-4- INCHIAUX=UWYZKZVCHAXVHL-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356246 SCANS=13219 52.534382 1761.441895 55.055019 6920.491699 58.318691 2092.497314 65.039352 2123.466797 69.070457 1938.171509 74.377251 1792.6698 83.086143 4818.03125 91.054779 446610.71875 91.059334 5902.215332 92.550072 7125.928711 97.101677 14600.916992 105.070412 4289.336914 114.091637 5770.088867 114.128029 73112.695312 119.085739 309719.15625 121.06472 3130.019775 126.091232 4796.207031 132.101807 5857.82373 140.143356 6059.085449 144.101852 6594.665039 154.242371 2014.318848 214.180435 26522.480469 232.206573 864216.3125 END IONS BEGIN IONS TITLE=CCMSLIB00016356247 PEPMASS=337.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Anserine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCC(=O)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C17H28N4O3/c1-3-4-5-6-7-9-18-10-8-16(22)20-15(17(23)24)11-14-12-19-13-21(14)2/h4-5,12-13,15,18H,3,6-11H2,1-2H3,(H,20,22)(H,23,24)/b5-4-/t15-/m0/s1 INCHIAUX=WYFPJMNIAYUVGW-XVWMLYKFSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356247 SCANS=13220 50.49025 171967.59375 53.02496 313410.9375 58.065849 207498.515625 64.64431 159351.40625 67.055008 497976.21875 68.050484 361321.625 70.065903 1895956.5 77.40493 169882.609375 81.046173 200620.5 83.061119 564419.5625 84.081444 1567828.375 84.304283 403886.5 92.551407 233498.921875 95.061089 663218.375 95.080307 354400.8125 95.086029 4394599.5 96.06855 4152741.0 96.074226 263603.03125 97.076508 1006259.8125 107.060867 442896.4375 109.076332 53205196.0 109.100792 457011.375 112.039787 241219.703125 124.087044 6113616.0 124.095886 394820.1875 125.071136 729156.5625 126.10273 9024182.0 126.112747 418352.28125 126.127792 21907460.0 135.055206 500667.125 139.087509 278135.15625 140.143204 1327031.75 148.087051 213220.46875 150.10257 4895122.0 151.086334 915196.75 152.082184 401964.78125 153.055969 161109.78125 153.06575 15684198.0 154.158813 1242765.125 159.411194 212985.59375 166.097397 3681739.75 168.112991 35278984.0 170.092255 44069456.0 178.097198 368992.28125 180.096786 365371.21875 180.11293 10022853.0 185.16481 1120299.5 186.148773 2964512.75 194.078705 232060.390625 194.092361 13249583.0 200.163956 361316.15625 206.092896 1361151.0 211.180283 239229.03125 212.060684 868483.6875 212.102783 147064928.0 224.102722 53133716.0 275.223358 1031572.875 293.232605 1777402.0 337.090637 305754.03125 337.138123 1235833.875 337.156067 939500.5 337.22287 189049856.0 337.290344 1080944.875 337.308411 1426946.5 337.328735 303044.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356248 PEPMASS=391.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C21H30N2O5/c1-3-4-5-6-10-13-22-17(15-19(24)25)20(26)23-18(21(27)28-2)14-16-11-8-7-9-12-16/h4-5,7-9,11-12,17-18,22H,3,6,10,13-15H2,1-2H3,(H,23,26)(H,24,25)/b5-4- INCHIAUX=KCIKLLCUMXFNNE-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356248 SCANS=13221 50.830009 71974.289062 55.055061 852751.25 56.13266 66157.820312 58.065899 137029.90625 67.054848 174557.265625 69.070618 245033.796875 70.065758 167004.828125 78.517448 91997.429688 81.07032 87872.09375 84.039833 114053.390625 84.044983 3329959.25 84.081459 180747.703125 86.097 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163.074631 529681.1875 166.122574 3508457.0 166.136871 114451.5625 180.101761 12141318.0 182.190247 26682792.0 182.223648 162173.4375 184.099106 460997.0625 184.133102 65571984.0 184.15947 297791.15625 184.167542 434416.5625 189.102005 883253.4375 192.101837 1598966.0 200.070084 628787.5625 210.221832 496405.375 217.09726 166112.46875 218.080978 269484.25 226.158035 463405.03125 243.185562 389963.59375 247.105896 86968.59375 249.122955 1041174.375 260.091309 250442.890625 271.180206 1427974.625 273.159088 254466.6875 278.100464 151835.265625 278.283875 2426809.5 285.196045 261693.6875 289.154694 362669.75 313.190918 95312.328125 331.201141 12595209.0 345.216248 399493.65625 373.21228 873083.125 391.222229 25108004.0 391.356171 216403.03125 391.404114 4453439.5 391.447479 87393.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016356249 PEPMASS=391.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=aspartame_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)OC INCHI=InChI=1S/C21H30N2O5/c1-3-4-5-6-10-13-22-17(15-19(24)25)20(26)23-18(21(27)28-2)14-16-11-8-7-9-12-16/h4-5,7-9,11-12,17-18,22H,3,6,10,13-15H2,1-2H3,(H,23,26)(H,24,25)/b5-4- INCHIAUX=KCIKLLCUMXFNNE-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:676 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356249 SCANS=13222 52.445862 150290.265625 55.05505 962647.3125 67.054932 318318.625 67.297203 163658.875 69.070557 298001.4375 73.216423 158745.921875 73.522324 173857.765625 84.044983 4524429.5 88.034813 178852.46875 88.03994 802806.75 90.543243 161086.375 91.055023 311580.6875 92.553253 858416.9375 95.080383 311990.0 95.086021 3974856.5 96.081284 591432.5625 96.709953 144330.484375 97.101662 1628691.25 98.096802 535893.4375 100.039459 360681.4375 102.055344 23964150.0 102.062393 418944.03125 110.096512 440756.75 114.127853 339758.5625 120.080917 9158909.0 121.065041 353262.15625 124.112167 23018934.0 126.127502 1280221.0 128.070892 179301.671875 131.048676 276578.8125 132.080948 594509.4375 138.127335 204021.390625 140.143326 3337917.75 142.086182 4770221.0 142.122452 611935.875 148.075943 232223.265625 148.111954 244618.15625 152.106964 6465159.5 152.117355 147445.890625 152.119446 278910.8125 163.075241 938427.75 166.122452 4711626.0 180.085556 447716.75 180.101715 15459687.0 180.118179 371176.25 182.19017 9732102.0 183.253433 181490.046875 184.099319 513524.0625 184.133102 84126936.0 184.159561 391937.84375 184.166199 391949.6875 189.102448 1105209.375 192.101776 1437660.25 193.101807 258658.875 200.070587 777809.75 208.112656 518857.25 210.223038 202880.046875 218.081116 365670.6875 226.158554 608577.5625 243.185287 512742.28125 249.123444 1518172.75 253.349091 191233.21875 260.091888 328056.21875 266.584869 202423.984375 271.180634 1841921.625 277.627686 156323.9375 278.28421 716619.0 285.196381 391992.53125 289.154602 468624.875 331.20105 15953142.0 331.24292 265557.90625 345.216858 543461.3125 373.213226 1174455.875 391.222168 33764152.0 391.261749 423897.5 391.402679 1561799.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356250 PEPMASS=323.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H26N4O3/c1-2-3-4-5-6-8-17-9-7-15(21)20-14(16(22)23)10-13-11-18-12-19-13/h3-4,11-12,14,17H,2,5-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b4-3- INCHIAUX=JZDQFOYRXKUINX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356250 SCANS=13223 54.034931 6053.177734 55.01918 14512.390625 55.055321 10986.768555 55.406391 4692.11377 60.917881 4697.260254 61.465302 4818.038086 64.519417 5442.282715 66.275383 4743.778809 67.054947 17758.869141 70.062599 5681.81543 70.065933 66580.640625 80.800537 10133.414062 81.045326 8231.901367 82.052788 28353.511719 83.060928 18791.322266 84.044807 9910.889648 84.081146 34482.765625 90.055527 6632.63623 92.550392 22494.990234 93.045273 27590.066406 95.060829 135766.96875 95.080338 9928.487305 95.086014 143797.21875 95.092171 5562.902832 97.101219 9215.279297 100.196587 5594.118164 102.055489 13126.149414 109.101631 17590.142578 110.037483 7012.947266 110.05127 12255.416992 110.055847 40584.960938 110.058952 26420.832031 110.071587 5668137.5 110.084099 40329.101562 110.087219 41221.03125 110.09182 12576.421875 110.101982 7938.244629 111.055656 12440.513672 112.087051 30421.074219 114.102943 57508.15625 114.128036 20748.855469 122.071358 9782.386719 126.127808 1056280.125 134.07135 39883.339844 136.086807 19166.0625 138.066116 82615.632812 139.0504 15129.782227 146.071365 27902.462891 148.087112 9396.844727 152.056427 23570.083984 152.061356 20261.396484 152.081772 3399862.5 152.1147 9007.824219 154.097595 9339.506836 156.042908 8981.732422 156.049973 27534.800781 156.076706 4194580.5 156.097458 19696.142578 156.103439 25137.982422 164.081772 692001.0 168.138412 18199.0 180.076584 1360785.125 182.091965 26538.162109 186.1138 21859.941406 186.148727 3284444.75 186.182892 17622.1875 192.076553 156887.8125 198.049118 27238.855469 198.087204 4214079.0 198.125397 23587.513672 206.165649 7771.40625 210.087158 1972611.25 218.16568 12541.330078 262.180359 7428.855957 264.26886 9870.475586 277.201599 22281.445312 305.195831 22911.050781 323.129333 21051.791016 323.207397 3792491.0 323.268463 20075.671875 323.286591 20608.587891 323.311951 19982.226562 END IONS BEGIN IONS TITLE=CCMSLIB00016356251 PEPMASS=345.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Carnosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCC(=O)NC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C16H26N4O3/c1-2-3-4-5-6-8-17-9-7-15(21)20-14(16(22)23)10-13-11-18-12-19-13/h3-4,11-12,14,17H,2,5-10H2,1H3,(H,18,19)(H,20,21)(H,22,23)/b4-3- INCHIAUX=JZDQFOYRXKUINX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356251 SCANS=13224 50.51939 15667.188477 51.20145 14500.794922 58.04554 16689.949219 67.703506 17081.960938 83.010658 32179.675781 86.295914 16724.802734 92.550468 82987.25 95.010963 50967.007812 110.071297 64853.144531 132.053238 211663.109375 133.037079 143356.53125 133.533325 16075.371094 160.047974 1547856.75 174.063461 23388.234375 178.027145 24636.152344 178.058533 4977443.5 178.090729 30410.640625 178.983429 21244.572266 179.00145 18489.787109 190.120117 72953.492188 202.059555 26977.242188 203.763962 16382.734375 208.130569 3873364.75 220.068909 706426.9375 220.090393 38034.703125 232.068954 2399857.5 283.188782 101499.15625 299.183716 76322.398438 301.199951 36981.925781 327.179169 76087.125 345.102112 74115.570312 345.189056 8795409.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356252 PEPMASS=272.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C13H25N3O3/c1-2-3-4-5-6-9-15-11(12(17)18)8-7-10-16-13(14)19/h3-4,11,15H,2,5-10H2,1H3,(H,17,18)(H3,14,16,19)/b4-3-/t11-/m0/s1 INCHIAUX=ZTPIXPPIPALHPH-BYCRGOAPSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356252 SCANS=13225 55.0527 689081.25 55.055111 7646404.0 60.59586 383302.6875 63.79142 991749.0625 69.070587 3047240.25 70.065872 41069976.0 70.069313 737790.25 70.071419 628122.0 71.256577 404044.1875 72.425148 487242.28125 73.087151 451338.5625 84.081352 3955921.5 87.358231 405238.125 92.553368 1582188.375 95.042557 488669.46875 95.08593 1477002.0 97.095642 658803.75 97.101593 11712539.0 98.060379 2966802.0 100.075844 1919489.5 113.07119 49843080.0 113.077606 929507.6875 114.055168 8591417.0 114.127937 33247286.0 115.086853 4159638.5 116.070801 8263743.0 124.112061 1349061.625 125.071068 5062030.5 127.086571 20990214.0 127.093437 469031.96875 128.070602 4578429.0 140.106903 1443057.75 159.076202 9624711.0 166.15889 19746656.0 166.170135 405884.90625 167.118423 2388292.0 171.076172 22179912.0 171.091202 900873.1875 183.185562 2029589.25 209.164597 108140560.0 211.180267 46316268.0 212.164215 57739720.0 226.190552 1167810.875 227.173264 668449.9375 229.167099 742995.875 229.19075 26342996.0 238.144287 704706.0625 255.114105 2537699.25 255.126663 1774518.5 255.169891 435721376.0 255.22583 2812765.0 272.196442 139414800.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356253 PEPMASS=294.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Citrulline_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCCNC(N)=O)C(=O)O INCHI=InChI=1S/C13H25N3O3/c1-2-3-4-5-6-9-15-11(12(17)18)8-7-10-16-13(14)19/h3-4,11,15H,2,5-10H2,1H3,(H,17,18)(H3,14,16,19)/b4-3-/t11-/m0/s1 INCHIAUX=ZTPIXPPIPALHPH-BYCRGOAPSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356253 SCANS=13226 56.716862 12682.628906 58.199059 13148.874023 58.498901 13539.064453 60.207298 15280.838867 73.543556 24728.988281 74.551758 14742.012695 76.792557 15336.349609 92.042587 15899.217773 92.047462 108300.484375 92.552269 52270.328125 106.603523 14445.874023 120.042427 17444.353516 132.624954 15539.553711 136.109543 52203.628906 138.052414 2229841.75 145.924286 17096.042969 151.047256 45400.058594 153.063309 3973597.5 153.089218 27226.359375 154.682037 16660.660156 157.688004 19312.761719 164.031296 60132.328125 181.058075 476992.875 181.073853 33048.402344 205.167404 159388.703125 207.183075 162882.546875 208.28241 17844.550781 233.162109 574823.375 234.146225 279756.0625 248.173065 243633.671875 250.18869 55838.664062 251.146103 34099.558594 251.172668 1232576.75 251.199707 35553.082031 261.156403 18816.146484 276.167938 505642.0625 277.151886 2251556.0 294.1091 81725.890625 294.125092 54732.820312 294.178345 12585314.0 294.246185 87179.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016356254 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Epinephrine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CC(O)c1ccc(O)c(O)c1 INCHI=InChI=1S/C16H25NO3/c1-3-4-5-6-7-10-17(2)12-16(20)13-8-9-14(18)15(19)11-13/h4-5,8-9,11,16,18-20H,3,6-7,10,12H2,1-2H3/b5-4- INCHIAUX=HOFGFJUKUDFCTO-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:830 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356254 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356254 SCANS=13227 55.055241 318322.53125 58.065811 91948.367188 64.788597 77328.625 65.544113 106180.75 69.070747 109177.257812 81.776817 96381.5 84.081421 331912.21875 91.05471 195357.875 92.553139 459287.9375 95.08609 476498.25 97.089378 102978.5625 97.101318 93924.320312 107.049538 137635.453125 110.096848 361257.6875 119.049477 300750.0625 123.044243 1412499.5 124.111816 177558.921875 126.127831 1831324.25 126.136757 121652.40625 128.143387 114095.671875 135.04393 175916.453125 137.059677 21575450.0 138.127731 1098910.375 139.135605 192310.65625 140.143417 620482.625 145.062424 92957.796875 149.059799 383387.78125 151.063721 104405.523438 151.075287 1814979.875 163.075394 250487.265625 164.070938 136068.421875 165.078247 1212408.875 166.086319 1949712.0 175.074799 142471.453125 178.086456 451833.15625 180.07016 164495.15625 180.101807 29525262.0 182.077621 142502.078125 183.07843 184487.59375 189.090622 147220.234375 204.101364 148398.21875 262.122131 438992.84375 262.135895 325208.4375 262.158997 1179596.25 262.179932 62770020.0 262.237274 350810.4375 280.190552 12582386.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356255 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-9-15-10-11(16)7-8-12(14)13(17)18/h3-4,11-12,15-16H,2,5-10,14H2,1H3,(H,17,18)/b4-3-/t11?,12-/m0/s1 INCHIAUX=YFEOTIMFGZVLBG-FRRIHXKISA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356255 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356255 SCANS=13228 55.055099 44488.183594 56.050388 41224.621094 59.332932 4064.575439 63.29752 4705.113281 65.315483 4627.323242 69.070686 6944.874512 70.065758 7380.132812 71.98262 8415.899414 74.024452 32077.34375 82.06575 477914.5625 82.069656 5873.532715 83.049561 6540.210938 83.505074 5147.02832 84.081413 162890.71875 84.575333 5287.015137 86.015381 16857.441406 86.097092 8569.879883 88.039757 13176.123047 92.550056 16958.042969 92.555344 6455.983887 95.08596 19260.095703 96.081367 10552.489258 97.101753 31723.175781 98.096802 40753.96875 100.076118 447202.71875 100.081177 8080.056152 101.060013 11878.918945 110.060593 9163.823242 111.09198 6629.866211 112.076347 11517.723633 112.112396 10208.583008 114.091904 38231.371094 114.128014 314251.46875 120.965981 11166.453125 124.111977 12353.321289 126.127869 20776.646484 128.070679 1774095.0 128.090378 16875.431641 140.143021 8803.280273 142.086273 105705.710938 146.069199 10461.260742 146.0811 305938.90625 146.093124 8701.963867 152.143204 67264.390625 158.080795 11278.330078 166.15892 11300.676758 168.174881 5743.692871 170.118103 20785.316406 175.591034 5645.943848 178.159027 25152.955078 180.174286 40792.457031 195.185516 103920.929688 196.151031 11992.288086 196.169495 267484.78125 213.168076 29381.753906 213.195862 59517.167969 214.180008 107992.96875 223.181274 29115.816406 224.16423 445013.5625 224.187714 8393.333984 241.171234 11224.671875 241.190689 536463.8125 241.226532 8101.336914 242.174622 180410.65625 259.144623 22836.078125 259.154755 13258.852539 259.201324 3885301.5 259.245331 20853.232422 259.258728 30575.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016356256 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCC(O)CC[C@H](N)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-9-15-10-11(16)7-8-12(14)13(17)18/h3-4,11-12,15-16H,2,5-10,14H2,1H3,(H,17,18)/b4-3-/t11?,12-/m0/s1 INCHIAUX=YFEOTIMFGZVLBG-FRRIHXKISA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356256 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356256 SCANS=13229 50.481201 1958.589233 55.05521 2804.285645 57.367458 1908.352539 71.982803 3866.147949 72.08152 3017.193848 86.015404 16236.362305 87.018677 2383.907959 90.977364 2213.497559 92.552437 8611.339844 93.609901 1979.057251 102.940369 2392.944092 112.94278 2282.873779 123.043793 3783.740967 124.04747 2616.22998 124.937439 6721.239746 126.127518 5416.739746 127.131332 4497.025391 137.059738 49679.996094 138.063065 48455.214844 139.131073 2219.154541 140.143188 9691.435547 142.159073 3032.878174 147.838898 2397.281494 150.052536 68148.960938 151.075272 13685.946289 152.078476 14732.551758 165.078201 2491.665039 166.085007 4802.855469 167.089752 5533.592773 168.062881 23046.982422 168.174561 66536.304688 180.087296 3899.253174 180.101898 47355.195312 181.105194 81737.351562 200.703949 2234.404785 201.75174 2180.937988 210.221512 3598.861084 222.22113 8805.756836 222.379013 2320.636719 235.177124 8941.145508 245.162521 5686.816895 246.145981 8640.986328 263.172302 443826.625 263.22644 3020.730469 264.071228 2265.066895 264.156464 19838.654297 281.183228 740349.9375 281.233154 10522.753906 281.251526 2903.41626 END IONS BEGIN IONS TITLE=CCMSLIB00016356257 PEPMASS=259.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-9-15-12(13(17)18)8-7-11(16)10-14/h3-4,11-12,15-16H,2,5-10,14H2,1H3,(H,17,18)/b4-3-/t11?,12-/m0/s1 INCHIAUX=MEDFWUUHVCTEQA-FRRIHXKISA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1420 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356257 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356257 SCANS=13230 55.055099 44488.183594 56.050388 41224.621094 59.332932 4064.575439 63.29752 4705.113281 65.315483 4627.323242 69.070686 6944.874512 70.065758 7380.132812 71.98262 8415.899414 74.024452 32077.34375 82.06575 477914.5625 82.069656 5873.532715 83.049561 6540.210938 83.505074 5147.02832 84.081413 162890.71875 84.575333 5287.015137 86.015381 16857.441406 86.097092 8569.879883 88.039757 13176.123047 92.550056 16958.042969 92.555344 6455.983887 95.08596 19260.095703 96.081367 10552.489258 97.101753 31723.175781 98.096802 40753.96875 100.076118 447202.71875 100.081177 8080.056152 101.060013 11878.918945 110.060593 9163.823242 111.09198 6629.866211 112.076347 11517.723633 112.112396 10208.583008 114.091904 38231.371094 114.128014 314251.46875 120.965981 11166.453125 124.111977 12353.321289 126.127869 20776.646484 128.070679 1774095.0 128.090378 16875.431641 140.143021 8803.280273 142.086273 105705.710938 146.069199 10461.260742 146.0811 305938.90625 146.093124 8701.963867 152.143204 67264.390625 158.080795 11278.330078 166.15892 11300.676758 168.174881 5743.692871 170.118103 20785.316406 175.591034 5645.943848 178.159027 25152.955078 180.174286 40792.457031 195.185516 103920.929688 196.151031 11992.288086 196.169495 267484.78125 213.168076 29381.753906 213.195862 59517.167969 214.180008 107992.96875 223.181274 29115.816406 224.16423 445013.5625 224.187714 8393.333984 241.171234 11224.671875 241.190689 536463.8125 241.226532 8101.336914 242.174622 180410.65625 259.144623 22836.078125 259.154755 13258.852539 259.201324 3885301.5 259.245331 20853.232422 259.258728 30575.738281 END IONS BEGIN IONS TITLE=CCMSLIB00016356258 PEPMASS=281.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxylysine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCC(O)CN)C(=O)O INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-9-15-12(13(17)18)8-7-11(16)10-14/h3-4,11-12,15-16H,2,5-10,14H2,1H3,(H,17,18)/b4-3-/t11?,12-/m0/s1 INCHIAUX=MEDFWUUHVCTEQA-FRRIHXKISA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1426 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356258 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356258 SCANS=13231 50.481201 1958.589233 55.05521 2804.285645 57.367458 1908.352539 71.982803 3866.147949 72.08152 3017.193848 86.015404 16236.362305 87.018677 2383.907959 90.977364 2213.497559 92.552437 8611.339844 93.609901 1979.057251 102.940369 2392.944092 112.94278 2282.873779 123.043793 3783.740967 124.04747 2616.22998 124.937439 6721.239746 126.127518 5416.739746 127.131332 4497.025391 137.059738 49679.996094 138.063065 48455.214844 139.131073 2219.154541 140.143188 9691.435547 142.159073 3032.878174 147.838898 2397.281494 150.052536 68148.960938 151.075272 13685.946289 152.078476 14732.551758 165.078201 2491.665039 166.085007 4802.855469 167.089752 5533.592773 168.062881 23046.982422 168.174561 66536.304688 180.087296 3899.253174 180.101898 47355.195312 181.105194 81737.351562 200.703949 2234.404785 201.75174 2180.937988 210.221512 3598.861084 222.22113 8805.756836 222.379013 2320.636719 235.177124 8941.145508 245.162521 5686.816895 246.145981 8640.986328 263.172302 443826.625 263.22644 3020.730469 264.071228 2265.066895 264.156464 19838.654297 281.183228 740349.9375 281.233154 10522.753906 281.251526 2903.41626 END IONS BEGIN IONS TITLE=CCMSLIB00016356259 PEPMASS=241.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCCNC(C)=O INCHI=InChI=1S/C14H28N2O/c1-3-4-5-6-8-11-15-12-9-7-10-13-16-14(2)17/h4-5,15H,3,6-13H2,1-2H3,(H,16,17)/b5-4- INCHIAUX=HJYLKTRGDQNZJH-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:728 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356259 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356259 SCANS=13232 54.477989 39320.578125 55.05526 203633.359375 60.045189 116912.632812 60.305599 153193.953125 64.059868 44465.46875 68.289818 40047.078125 69.070641 280218.5625 72.041313 67941.046875 72.045067 787049.5 78.041817 43808.527344 84.081261 208351.46875 86.096992 2887916.0 92.549599 203925.921875 97.101501 172628.859375 98.091057 79544.1875 98.096786 647999.875 98.608253 45277.066406 106.731987 42766.628906 114.127991 590647.0 117.373352 45159.558594 126.091133 60561.832031 126.127602 78443.476562 128.107056 5406301.0 128.114868 62067.074219 128.120941 72836.585938 145.133072 420041.5625 157.13353 672967.8125 165.139847 53563.3125 167.834229 45969.378906 180.174591 94764.3125 182.190201 6246124.5 199.217026 155378.90625 209.149445 56391.605469 210.609604 47778.40625 239.211212 67888.328125 239.418182 55755.328125 241.161316 340920.1875 241.175797 423166.75 241.186371 360665.375 241.227127 65853416.0 241.2668 357351.3125 241.278549 434152.3125 241.321884 76766.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016356260 PEPMASS=241.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetylcadaverine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCCNC(C)=O INCHI=InChI=1S/C14H28N2O/c1-3-4-5-6-8-11-15-12-9-7-10-13-16-14(2)17/h4-5,15H,3,6-13H2,1-2H3,(H,16,17)/b5-4- INCHIAUX=HJYLKTRGDQNZJH-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356260 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356260 SCANS=13233 55.054989 3632844.0 60.045219 3995688.0 60.305679 3284552.5 60.308552 1290075.625 69.070633 5038058.0 72.045128 15986135.0 84.081367 5258841.0 86.097 68862960.0 92.548782 679462.0 92.553589 1319701.875 97.101562 5010786.0 98.096848 18497858.0 98.102913 1330853.75 112.112289 1483365.875 114.12796 12876913.0 126.0914 1858947.5 126.127747 2257667.75 128.10704 124118632.0 145.133194 9494600.0 157.133408 14580970.0 166.158783 1436830.375 180.174347 2643676.0 182.190201 138837936.0 199.216873 4696690.0 239.210419 1106758.375 241.175964 8578691.0 241.186356 7795189.0 241.227142 1404243968.0 241.2668 7108037.5 241.278458 10306944.0 241.292938 3635101.5 245.358505 771667.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016356261 PEPMASS=244.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C12H21NO4/c1-3-4-5-6-7-8-13-11(12(15)16)9-17-10(2)14/h4-5,11,13H,3,6-9H2,1-2H3,(H,15,16)/b5-4-/t11-/m0/s1 INCHIAUX=NLKBZKJXTBOCCN-WYGGZMRJSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:336 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356261 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356261 SCANS=13234 51.853939 42191.792969 55.055111 3004106.5 55.057411 59845.9375 55.057831 101292.515625 56.05024 128963.632812 60.04517 86585.632812 61.037491 59535.261719 67.054878 114498.28125 68.063873 54869.15625 69.070633 1008872.0 70.029343 67787.414062 70.065804 150528.640625 72.04512 100272.25 73.029083 123434.382812 74.060753 429524.25 81.070503 76042.359375 82.028976 62818.921875 82.065697 192162.078125 84.044952 1543277.25 84.081482 81488.710938 86.609596 62236.125 87.044579 479514.5 88.039871 2123881.75 93.070267 108933.679688 95.08596 1114374.375 96.074883 87032.171875 96.081207 2514480.25 96.085999 45767.425781 97.101601 4284955.0 97.106743 74359.78125 98.096863 97847.46875 100.039627 1278413.875 100.07608 124781.539062 102.048401 155437.625 102.055298 4085449.5 102.060654 76484.328125 103.039162 229044.421875 106.050346 355731.46875 109.088814 148545.328125 110.096718 830429.8125 112.104477 151421.875 112.112373 3575834.25 114.127892 825651.875 116.070778 1297730.25 118.050072 662647.9375 124.112183 1468882.75 126.127586 129587.054688 130.05011 108371.867188 131.023514 119039.882812 131.033844 5625610.0 136.112289 151799.671875 138.127609 3573622.25 140.143494 143005.75 141.077652 84847.4375 142.073837 70021.578125 142.086151 6441901.0 142.122894 161579.640625 148.060272 139571.578125 148.111801 98315.78125 156.10257 322704.28125 156.125214 99627.765625 156.138199 3001194.25 160.060333 282250.03125 161.166672 159103.34375 166.122482 1477787.625 174.123825 58290.824219 178.818726 63553.890625 182.190262 473081.90625 184.099503 228026.984375 184.133072 41251324.0 184.167572 327375.03125 186.847153 59171.34375 198.148743 3828111.0 198.162949 66094.453125 200.163437 59879.738281 202.143539 7929204.5 226.143463 344147.625 239.333817 68018.578125 244.101944 159435.890625 244.154022 25726452.0 244.193314 385402.0625 244.230957 744212.4375 244.253281 403775.3125 244.757004 139353.171875 246.293549 62004.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016356262 PEPMASS=244.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl serine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](COC(C)=O)C(=O)O INCHI=InChI=1S/C12H21NO4/c1-3-4-5-6-7-8-13-11(12(15)16)9-17-10(2)14/h4-5,11,13H,3,6-9H2,1-2H3,(H,15,16)/b5-4-/t11-/m0/s1 INCHIAUX=NLKBZKJXTBOCCN-WYGGZMRJSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1034 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356262 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356262 SCANS=13235 51.42347 205042.171875 53.759689 230212.3125 53.98605 186683.984375 54.034931 279492.90625 55.055092 8489294.0 55.0574 195939.765625 66.320747 245206.390625 67.055092 290216.0625 67.598381 231532.109375 69.070641 3193639.5 70.029404 303729.90625 70.065781 441461.78125 73.029037 550012.0625 74.060654 1592035.625 76.019653 263473.3125 79.054626 238805.515625 82.065804 633732.1875 84.044968 4660170.0 84.081688 262064.234375 87.044724 1214998.125 88.039848 6829599.5 92.55265 877335.125 95.086014 3820865.25 96.081207 8290730.0 96.085907 142854.234375 97.10157 13927617.0 97.107887 605227.5625 100.039642 4345855.5 102.048424 597549.125 102.055283 12368922.0 103.039413 935316.375 106.050049 1212802.625 107.085648 258344.265625 110.096687 3021399.25 112.11235 11523198.0 112.118423 162975.421875 114.12796 2957009.0 116.070709 4221384.5 118.050079 2207283.0 124.112267 4710475.0 130.04985 397007.09375 131.033844 18670934.0 131.043869 585299.375 135.172211 260007.953125 136.11203 353589.65625 138.09108 348288.1875 138.116623 336846.0 138.127533 11664573.0 140.1436 451466.5625 141.077896 359453.90625 142.086136 19529976.0 142.122116 389877.15625 148.059921 586426.875 148.111969 371924.09375 153.888062 208996.953125 156.102173 1101593.375 156.138229 9287198.0 156.148407 167693.84375 160.06044 1105271.25 166.122375 5025645.0 184.09938 820447.0 184.133041 131295488.0 198.148666 12357135.0 202.143524 27201986.0 202.17099 368970.96875 226.14418 1274308.0 244.102127 672708.625 244.153992 85190880.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356263 PEPMASS=246.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=phentermine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)(C)Cc1ccccc1 INCHI=InChI=1S/C17H27N/c1-4-5-6-7-11-14-18-17(2,3)15-16-12-9-8-10-13-16/h5-6,8-10,12-13,18H,4,7,11,14-15H2,1-3H3/b6-5- INCHIAUX=FCSSUFGWANBODI-WAYWQWQTSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356263 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356263 SCANS=13236 53.696281 1647.667114 55.05508 35001.375 57.999699 1888.855103 66.080437 1852.824219 69.070763 13621.123047 69.502632 1893.55481 70.06604 2214.995117 71.876312 2006.855347 77.867661 1860.42395 82.171471 1975.462402 84.081413 2727.092773 88.039848 4653.510254 91.054764 130599.03125 91.059311 1382.94751 92.55056 3304.086914 95.085999 10681.107422 96.081192 5128.472656 97.101624 79345.085938 97.107933 3701.264648 98.10524 3001.301025 102.055473 5595.321777 105.070221 44977.808594 112.112244 6362.881348 114.12796 783763.9375 114.144478 5062.305176 119.085663 3297.822266 120.080803 14320.161133 124.112419 4075.439941 132.037521 2665.220947 132.08075 4343.147461 133.039108 3910.8479 133.101105 154488.984375 134.085739 3707.167969 134.096405 136570.734375 138.127411 2640.751953 141.146896 3272.456543 142.085968 3717.440674 144.092743 3808.360352 145.057251 2238.62793 158.616638 2061.189209 158.985001 2434.614014 174.127289 13000.488281 184.133347 18896.939453 185.136902 9604.746094 186.13681 34266.972656 200.153763 5007.033691 204.149582 7856.509766 204.179306 4065.879639 216.174545 255747.953125 218.154312 3959.060791 246.152374 45048.535156 246.157043 46469.902344 246.186111 131583.53125 246.221695 309068.96875 END IONS BEGIN IONS TITLE=CCMSLIB00016356264 PEPMASS=234.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCC(O)c1ccccc1 INCHI=InChI=1S/C15H23NO/c1-2-3-4-5-9-12-16-13-15(17)14-10-7-6-8-11-14/h3-4,6-8,10-11,15-17H,2,5,9,12-13H2,1H3/b4-3- INCHIAUX=QCHUQJHHMQXOCJ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356264 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356264 SCANS=13237 54.042961 486141.21875 55.053101 223560.28125 55.055099 6671808.5 67.055061 1157118.875 69.070633 2201499.25 70.06591 1119515.5 70.069511 181364.0 72.081734 231550.921875 79.054878 276202.71875 83.086197 230090.953125 83.573967 225779.703125 91.054703 2392831.0 92.058121 213461.890625 92.551392 800981.9375 93.07045 754831.0625 95.079613 376034.375 95.085968 11889664.0 95.092194 392130.65625 96.081146 2328820.5 97.088867 484261.53125 97.10157 2261568.75 103.05468 500813.875 105.070198 43159576.0 107.085587 241854.640625 112.11245 707629.75 117.070023 4690014.0 118.065247 229914.390625 119.073067 591793.25 120.068108 326375.0625 120.080933 19671138.0 124.112099 2846256.0 125.120003 2018424.5 129.07019 1274324.0 130.065506 330008.90625 131.085693 1000324.5625 132.080841 6159342.5 134.069107 397576.0625 134.075378 1028025.3125 134.079514 971819.375 134.096359 147000752.0 134.113266 685880.6875 134.117569 1019232.4375 143.085388 1198730.75 145.100662 472898.15625 146.096359 283799.34375 157.101318 1137413.0 160.111649 1207224.75 173.119827 312702.65625 174.111649 380164.0 174.127533 19943382.0 188.143417 777740.5625 216.082748 272127.25 216.131287 1420230.375 216.174469 214784544.0 216.208115 943142.1875 216.218201 1370611.0 234.18486 51915040.0 239.090454 173794.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016356265 PEPMASS=234.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylethanolamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCC(O)c1ccccc1 INCHI=InChI=1S/C15H23NO/c1-2-3-4-5-9-12-16-13-15(17)14-10-7-6-8-11-14/h3-4,6-8,10-11,15-17H,2,5,9,12-13H2,1H3/b4-3- INCHIAUX=QCHUQJHHMQXOCJ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356265 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356265 SCANS=13238 54.042721 17650.542969 54.62706 8614.510742 55.055141 188401.234375 55.562 9345.31543 63.38863 8836.586914 66.733643 11179.289062 67.054916 32038.691406 69.070633 67226.164062 70.065826 37193.765625 72.199966 10510.876953 78.000648 8387.530273 91.05452 63224.941406 92.548759 21117.927734 92.554642 19436.902344 95.085991 348394.15625 95.091988 10195.69043 96.081146 75543.140625 97.101547 82730.929688 104.997498 9916.865234 105.070183 1225080.5 105.583771 9732.748047 112.111969 12429.275391 117.070038 115724.351562 118.066132 10956.806641 120.080887 538471.1875 120.620438 10452.947266 121.064957 19607.501953 124.111809 94466.4375 125.119888 57460.054688 129.069733 35166.265625 131.085464 22322.464844 132.080826 173823.796875 134.075134 27787.138672 134.096344 4467359.0 143.085342 33321.375 146.096466 13671.493164 150.05481 28387.664062 157.100784 36000.375 160.111496 29042.753906 172.112869 11393.286133 174.111893 16033.625977 174.127518 589653.875 188.143509 33743.023438 199.148804 12186.201172 211.023453 11953.158203 216.132004 28852.972656 216.140305 49939.800781 216.174438 6952328.5 216.208054 35971.046875 216.217697 45914.15625 232.606903 10718.838867 234.129333 9262.976562 234.147461 68711.601562 234.184845 1910262.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356266 PEPMASS=238.12 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCOP(=O)(O)O INCHI=InChI=1S/C9H20NO4P/c1-2-3-4-5-6-7-10-8-9-14-15(11,12)13/h3-4,10H,2,5-9H2,1H3,(H2,11,12,13)/b4-3- INCHIAUX=XCWNCIMKAFMWOJ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356266 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356266 SCANS=13239 54.283958 7186.226074 55.05262 14554.44043 55.055111 185796.796875 55.05719 4375.386719 56.05027 30709.46875 56.707432 6430.128418 56.92231 6208.856445 58.06599 195678.09375 58.643921 7545.981934 64.273857 7416.313477 64.337341 10144.837891 65.364952 7773.826172 69.070618 60271.324219 70.065659 15614.624023 72.081329 7581.460449 84.081573 8606.423828 87.67041 7424.286621 92.549294 18267.400391 92.554176 16443.451172 95.085899 36051.636719 97.101646 136245.171875 98.090401 16275.78418 98.096809 329751.125 109.156822 8251.72168 111.104172 12785.557617 112.112244 21694.880859 136.40126 7698.800781 140.107834 12611.136719 140.12056 62333.277344 140.125641 31777.396484 140.143311 8658391.0 140.161407 56343.9375 140.165817 63700.71875 140.172211 18404.9375 140.185455 13157.577148 159.558884 7803.785156 170.144852 7828.213379 238.070175 11966.53125 238.120041 1577084.625 238.252426 28757.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016356267 PEPMASS=260.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoethanolamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCOP(=O)(O)O INCHI=InChI=1S/C9H20NO4P/c1-2-3-4-5-6-7-10-8-9-14-15(11,12)13/h3-4,10H,2,5-9H2,1H3,(H2,11,12,13)/b4-3- INCHIAUX=XCWNCIMKAFMWOJ-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:1396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356267 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356267 SCANS=13240 54.691471 16999.958984 55.055061 121755.921875 58.065941 111643.9375 69.070427 37463.375 80.881531 20431.117188 81.986702 18255.394531 92.548813 45623.820312 92.554703 45710.882812 95.08564 23535.740234 97.101784 100854.734375 98.096863 236130.890625 120.966278 9213206.0 120.984322 77240.554688 138.976501 173445.046875 140.14328 7621559.0 140.165863 55951.078125 161.992325 35776.894531 162.125229 407675.875 195.950592 20717.539062 260.073517 30381.699219 260.10202 1307465.125 260.130402 29900.779297 END IONS BEGIN IONS TITLE=CCMSLIB00016356268 PEPMASS=282.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H20NO6P/c1-2-3-4-5-6-7-11-9(10(12)13)8-17-18(14,15)16/h3-4,9,11H,2,5-8H2,1H3,(H,12,13)(H2,14,15,16)/b4-3-/t9-/m0/s1 INCHIAUX=JVHPVTYAHZORSN-TYRPZCRBSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:2360 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356268 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356268 SCANS=13241 55.055111 3314593.5 56.050331 137377.28125 59.592041 92007.109375 61.94772 90790.835938 67.054901 232328.9375 69.070671 1136220.375 70.065689 169042.890625 72.751862 106461.171875 73.028969 260186.671875 74.060829 99635.34375 82.065689 323016.34375 84.044991 2713209.75 84.081032 117427.195312 88.02047 98074.34375 88.034729 201102.015625 88.039864 2745713.75 92.551857 574011.0 95.085953 1336561.875 96.081253 4808840.5 96.086487 92834.75 96.087563 160496.28125 97.101631 5881698.5 100.039597 1070601.125 102.0485 211152.09375 102.055344 6884272.0 102.06086 112270.25 102.062302 139844.53125 107.062027 108041.0 109.088478 203782.390625 110.096733 1474508.0 112.112373 7126653.0 112.118347 85119.617188 124.112198 2905714.0 128.070877 164730.8125 138.091614 135312.09375 138.127655 4419597.5 138.138535 127219.890625 140.143539 176240.53125 142.086197 11592187.0 142.122467 212864.84375 148.112198 120555.726562 154.026398 180144.15625 156.101547 215215.484375 164.284943 110525.296875 166.122498 2790439.75 184.099136 685113.25 184.133148 104971992.0 184.159515 471557.28125 184.167511 715017.4375 184.690536 109559.695312 221.638153 117287.585938 236.104141 508981.03125 282.109833 10536533.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356269 PEPMASS=304.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphoserine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H20NO6P/c1-2-3-4-5-6-7-11-9(10(12)13)8-17-18(14,15)16/h3-4,9,11H,2,5-8H2,1H3,(H,12,13)(H2,14,15,16)/b4-3-/t9-/m0/s1 INCHIAUX=JVHPVTYAHZORSN-TYRPZCRBSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:2390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356269 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356269 SCANS=13242 57.96949 1874.419678 66.718803 1854.24292 69.070572 2793.091553 76.010239 1895.886841 79.807747 1968.73291 81.995407 1899.934326 91.054893 2852.831055 92.269707 2140.772705 92.553337 16765.826172 95.086311 3158.507812 97.101517 4012.672607 102.055283 3474.595459 105.070267 3979.889648 119.086113 3724.371094 120.966309 726619.5 138.127365 2962.978027 138.976608 18742.667969 140.143448 17553.117188 142.086044 5733.813965 161.992966 6952.25293 162.125305 49642.339844 178.119827 21462.003906 180.135712 25634.460938 184.133209 32285.623047 187.104584 2358.98584 206.115067 922538.6875 206.155121 5333.561523 224.124512 2836.108154 304.091797 69051.90625 304.123444 2989.931885 304.22757 3313.014648 304.267944 4426.650879 304.299805 15933.317383 END IONS BEGIN IONS TITLE=CCMSLIB00016356270 PEPMASS=296.125 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphothreonine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@H](C(=O)O)[C@@H](C)OP(=O)(O)O INCHI=InChI=1S/C11H22NO6P/c1-3-4-5-6-7-8-12-10(11(13)14)9(2)18-19(15,16)17/h4-5,9-10,12H,3,6-8H2,1-2H3,(H,13,14)(H2,15,16,17)/b5-4-/t9-,10+/m1/s1 INCHIAUX=UMYPIDLGHLJLKE-OOMSKYPHSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356270 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356270 SCANS=13243 55.055119 4486052.0 56.050419 729342.375 58.065868 217731.296875 61.81287 108549.75 68.050247 148200.625 69.070618 1864153.625 69.200668 109563.875 70.065842 1715150.25 72.081238 173196.421875 84.081268 169188.015625 86.060997 154907.203125 88.076263 2431003.0 92.55069 273446.09375 93.070412 253708.578125 95.080467 211816.1875 95.08606 2636959.25 96.0812 604003.5625 97.101639 6621222.5 98.054489 231534.125 98.060463 2837888.5 102.055359 3633215.5 106.461861 121713.757812 110.088867 280337.46875 110.096748 10816894.0 110.102661 174626.953125 110.104607 205460.234375 111.104279 927959.0 112.112381 1781994.75 114.055382 803575.9375 116.070808 10143181.0 122.096336 139061.53125 123.10405 304437.375 124.10331 180007.390625 124.112267 2316044.0 126.127762 712914.1875 142.122604 162074.140625 150.127792 246469.90625 152.143295 10758799.0 154.158997 1647031.375 156.101822 3087151.25 170.116501 196574.390625 170.15416 776057.625 180.138138 3124331.0 198.110901 1146245.125 198.148758 165912992.0 198.178406 788580.5625 198.187088 1075508.75 198.229568 196753.0 199.57045 132269.921875 226.773376 135202.21875 250.12146 191173.671875 296.125427 7231022.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356271 PEPMASS=358.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phosphotyrosine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O INCHI=InChI=1S/C16H24NO6P/c1-2-3-4-5-6-11-17-15(16(18)19)12-13-7-9-14(10-8-13)23-24(20,21)22/h3-4,7-10,15,17H,2,5-6,11-12H2,1H3,(H,18,19)(H2,20,21,22)/b4-3-/t15-/m0/s1 INCHIAUX=HUZCQVCREXNUMP-JZIMQPMSSA-N PUBMED=cis-4-heptenal_Amine_batch3_P3_C12.mzML:scan:2150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356271 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356271 SCANS=13244 55.054989 6911.620117 64.406776 1951.029541 77.191589 2074.052979 89.713654 2294.737061 90.976669 2324.091553 95.085777 4728.03125 97.101624 4595.279297 101.370216 2203.125488 109.537323 2073.170654 114.101334 2243.102295 114.127617 9097.755859 116.827248 2508.92627 118.065247 4299.470215 148.112137 2286.738525 187.014664 3308.471924 199.014999 62698.632812 201.031036 41623.105469 203.010391 7238.160156 208.950317 2616.283691 216.041763 104852.796875 217.025574 19573.154297 227.009995 7552.145508 228.041656 46288.917969 230.057358 54715.585938 232.169296 17310.523438 245.020493 9025.160156 253.526535 2525.141357 262.047516 11425.040039 270.089508 6950.958984 274.046143 11128.567383 278.174072 5809.918945 312.135193 174605.21875 312.187958 3337.10498 358.140533 237669.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016356272 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-4-5-6-7-8-9-12-11(2,3)10(13)14/h5-6,12H,4,7-9H2,1-3H3,(H,13,14)/b6-5- INCHIAUX=GEKFGJWUGJFAQB-WAYWQWQTSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356272 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356272 SCANS=13245 50.041 21299.683594 50.52457 20487.007812 51.62738 23314.625 54.285568 20770.552734 55.05508 298813.65625 55.60178 19680.353516 57.74369 22903.257812 60.520111 23348.507812 69.070732 137932.53125 70.065842 137106.25 75.766563 26071.267578 82.69426 23430.820312 86.060677 194008.375 87.039047 65091.414062 87.044632 3498394.75 92.552818 126467.625 92.846603 24161.017578 97.101608 507009.78125 97.82093 23741.324219 98.060493 3608176.0 104.071007 42739.628906 114.127983 1951826.0 116.070717 247722.78125 126.090408 29823.916016 164.144028 25071.636719 181.988815 27505.9375 182.153992 145882.515625 200.126007 110869.703125 200.164368 16289599.0 200.195374 87238.617188 200.202759 107645.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016356273 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-4-5-6-7-8-9-12-11(2,3)10(13)14/h5-6,12H,4,7-9H2,1-3H3,(H,13,14)/b6-5- INCHIAUX=GEKFGJWUGJFAQB-WAYWQWQTSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356273 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356273 SCANS=13246 50.040451 156470.84375 52.392399 107003.609375 55.055111 4036973.75 55.05732 67301.882812 55.057861 113364.703125 58.06601 2182188.75 62.53632 94391.960938 69.070633 1532246.125 70.065773 1129911.75 70.309402 108405.539062 72.081543 2314372.25 74.897621 112485.421875 77.625893 126026.195312 88.076286 1668026.25 91.264259 117676.53125 92.549019 347699.90625 92.554909 206067.21875 95.086327 269092.4375 97.096588 90409.835938 97.101593 4505034.0 104.0709 2570057.5 112.112717 785214.125 114.128059 1319668.125 116.070831 5632524.5 116.077499 93489.085938 122.364311 124753.148438 146.41188 120165.9375 154.125397 290697.71875 154.132828 865953.8125 154.138107 764587.375 154.15892 126366824.0 154.179703 554427.8125 154.185028 881146.875 172.169312 480011.0625 200.126068 546400.6875 200.164352 75559352.0 200.19516 346851.5 200.202957 536201.25 202.921143 126733.859375 END IONS BEGIN IONS TITLE=CCMSLIB00016356274 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(C)(C)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-4-5-6-7-8-9-12-11(2,3)10(13)14/h5-6,12H,4,7-9H2,1-3H3,(H,13,14)/b6-5- INCHIAUX=GEKFGJWUGJFAQB-WAYWQWQTSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1042 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356274 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356274 SCANS=13247 50.040409 103124.679688 55.055092 1972027.625 57.454391 61431.261719 58.065971 888407.6875 64.25264 63606.371094 69.070587 672766.1875 70.065903 390264.875 72.08149 890813.8125 76.314133 70760.179688 88.076286 704475.8125 92.552109 243702.671875 95.085953 185478.546875 97.101624 2223546.25 104.070847 798366.9375 112.112167 251559.015625 114.127922 718128.75 116.070808 2397501.25 116.079079 155292.796875 154.125565 121365.867188 154.133118 419854.9375 154.158875 55329284.0 154.17894 235549.546875 154.18515 354194.09375 154.192596 163800.671875 172.168808 227983.0 182.170349 126431.539062 200.126068 274880.4375 200.164322 36886160.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356275 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C13H23NO2/c1-2-3-4-5-8-11-14-13(12(15)16)9-6-7-10-13/h3-4,14H,2,5-11H2,1H3,(H,15,16)/b4-3- INCHIAUX=WIKQRHKISZNCMP-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356275 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356275 SCANS=13248 55.055069 474922.5625 56.544048 75689.195312 62.290058 51572.515625 62.795731 57915.730469 67.054947 89168.5625 69.070503 203330.640625 83.511101 55059.441406 84.081238 612666.375 87.80378 57072.984375 91.012009 50756.925781 92.361397 56716.636719 92.552002 159927.59375 95.085983 152380.390625 95.198082 61001.101562 96.081284 193168.34375 97.096207 70307.90625 97.101692 493558.21875 98.096916 889546.5 114.091797 314441.90625 114.128036 692670.8125 126.761436 77086.632812 130.08609 197459.6875 138.127335 214259.953125 142.086227 478841.875 180.141708 222195.109375 180.174484 40275512.0 180.199829 241881.15625 180.20787 288700.9375 198.185242 213548.8125 208.169281 114211.234375 213.557632 62716.191406 226.133591 159049.484375 226.179825 25331264.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356276 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C13H23NO2/c1-2-3-4-5-8-11-14-13(12(15)16)9-6-7-10-13/h3-4,14H,2,5-11H2,1H3,(H,15,16)/b4-3- INCHIAUX=WIKQRHKISZNCMP-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:742 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356276 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356276 SCANS=13249 50.182892 64128.933594 55.055099 1083619.125 56.544201 76451.695312 67.05191 68158.742188 67.055031 284496.5 69.070663 377611.03125 69.682114 80361.804688 76.208748 67276.929688 84.08136 1437435.625 92.546982 75039.882812 92.552017 426542.0625 95.085854 240854.03125 96.081413 427368.375 97.101646 1434158.625 98.096916 1867936.625 112.11232 80262.0 114.091652 947919.1875 114.120354 106876.34375 114.127991 1620463.5 115.426178 81730.375 130.078033 80841.65625 130.086426 504300.1875 138.127472 458959.625 141.288559 77646.617188 142.086105 1027762.25 166.63681 79461.375 180.141571 594103.3125 180.17453 84756120.0 180.200058 452520.375 180.207672 559563.5625 192.864685 95072.4375 198.185181 367478.75 208.169449 186516.125 226.133713 347327.5625 226.179886 46630160.0 226.216415 292183.96875 226.226273 329700.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016356277 PEPMASS=174.131 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCS INCHI=InChI=1S/C9H19NS/c1-2-3-4-5-6-7-10-8-9-11/h3-4,10-11H,2,5-9H2,1H3/b4-3- INCHIAUX=SWXNHVVTKPYDJP-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356277 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356277 SCANS=13250 51.537651 72755.8125 55.055111 7508838.0 55.057892 184189.75 61.011501 16747507.0 61.014858 185750.734375 65.495369 93702.710938 65.792122 80100.304688 69.070671 2980905.25 76.07653 129941.96875 90.037682 798671.375 92.54805 221147.03125 92.554291 315588.78125 97.101624 20014238.0 106.667084 99838.046875 114.106827 124374.851562 114.127968 58916068.0 114.14431 387215.3125 120.583771 96945.054688 140.143158 1637221.875 146.099854 762243.5 156.174774 386520.5 160.680634 94221.296875 174.131012 38995588.0 174.16156 147260.234375 174.18541 5070036.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356278 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CS)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-2-3-4-5-6-7-11-9(8-14)10(12)13/h3-4,9,11,14H,2,5-8H2,1H3,(H,12,13)/b4-3- INCHIAUX=SQXUZTMLRDTLHD-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:712 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356278 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356278 SCANS=13251 55.05513 1748742.5 55.05788 55903.757812 58.995861 453311.5625 67.055077 34287.390625 69.070641 705931.6875 70.065826 44724.984375 73.011803 22493.271484 76.022171 100164.992188 80.012413 25311.111328 80.307861 21184.298828 84.081284 99971.328125 86.990501 1252067.375 86.995018 23573.533203 87.027039 57993.964844 88.016647 41291.960938 88.022141 1271493.125 88.039864 26494.310547 90.037773 961031.5 92.550323 137428.890625 93.070396 35187.808594 93.747818 25967.283203 95.086067 380525.4375 95.184158 25886.074219 96.081207 45447.820312 97.101631 2749344.25 102.055183 66927.625 105.000847 1614715.25 105.006477 16536.998047 109.075912 26374.535156 110.309196 25973.0 112.11235 117616.34375 114.127991 5408732.0 116.053177 26439.482422 117.306023 22814.519531 121.101303 59023.003906 122.027138 400453.46875 124.11187 51564.753906 126.118912 53401.136719 126.127853 861449.4375 129.07309 64146.734375 130.068573 254330.921875 134.016724 27977.767578 134.027039 980911.1875 134.034714 15802.03125 138.127411 69700.296875 142.085892 121814.375 143.088837 38798.003906 145.030685 50917.609375 146.09935 200264.203125 155.075439 21488.271484 155.088593 113142.15625 161.915253 27430.335938 162.882385 25263.271484 164.633133 25329.230469 166.122452 29000.681641 172.115295 4661685.0 179.43515 26947.933594 182.170029 31219.539062 184.133057 556291.5625 201.093506 87688.46875 218.120758 9487628.0 218.165176 166373.484375 218.190094 35092.367188 233.562592 30566.458984 END IONS BEGIN IONS TITLE=CCMSLIB00016356279 PEPMASS=218.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CS)C(=O)O INCHI=InChI=1S/C10H19NO2S/c1-2-3-4-5-6-7-11-9(8-14)10(12)13/h3-4,9,11,14H,2,5-8H2,1H3,(H,12,13)/b4-3- INCHIAUX=SQXUZTMLRDTLHD-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1181 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356279 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356279 SCANS=13252 54.529789 4413.478027 55.05513 306774.9375 55.057369 6477.026367 55.057838 10816.158203 58.99305 4062.984863 58.995861 69432.15625 61.01162 5102.144043 61.061981 3713.834961 67.275673 4037.438965 69.067223 9093.802734 69.070641 108175.984375 70.065872 12023.001953 73.011269 3593.374512 76.022217 16017.413086 79.275108 4617.815918 79.999001 3780.610107 82.065933 5030.783203 84.045174 4733.5 84.08123 20555.328125 86.985046 8614.636719 86.990509 244222.1875 87.027092 10829.338867 88.022133 239289.328125 88.039871 7358.604004 90.03775 175202.203125 92.547691 7693.578613 92.553879 26587.089844 93.070488 9147.655273 95.086029 73120.445312 96.081337 11996.742188 97.101646 539501.75 102.055481 10965.520508 105.000839 302989.125 110.09668 6465.032715 112.112381 16978.792969 114.127991 1055976.25 114.144547 6305.447754 121.101662 13371.008789 122.027107 78268.390625 124.112022 12028.479492 126.127823 147967.328125 127.057312 6707.07666 129.073044 7481.470215 130.068314 49386.125 134.027054 187601.0 138.127792 20826.730469 142.085846 25082.847656 142.519394 4310.960938 145.031738 13339.399414 146.100143 39715.800781 155.089035 25167.542969 168.175552 4811.121094 172.08342 5826.39209 172.115295 892685.5 182.17099 153287.65625 184.133224 102849.3125 200.109055 4846.019043 200.181442 6334.141602 201.093506 22918.017578 218.076965 15560.787109 218.120789 1968834.875 218.166046 8282.729492 218.191681 180957.125 218.210373 4488.174805 223.507095 5308.97998 225.762161 5101.117188 END IONS BEGIN IONS TITLE=CCMSLIB00016356280 PEPMASS=337.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O4S2/c1-2-3-4-5-6-7-15-11(13(18)19)9-21-20-8-10(14)12(16)17/h3-4,10-11,15H,2,5-9,14H2,1H3,(H,16,17)(H,18,19)/b4-3-/t10?,11-/m0/s1 INCHIAUX=KROUYJCFFRSIQI-UEKJJVEBSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356280 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356280 SCANS=13253 53.255482 2244.431885 55.055161 12094.494141 55.820122 2128.378174 57.048439 2107.506592 67.054817 4991.70459 69.07045 6917.521484 70.065666 9498.385742 71.979248 3472.399658 71.982803 39194.6875 74.024406 15514.55957 83.086273 3310.882324 84.0812 5861.166992 85.011093 4794.377441 85.019051 20652.808594 86.015442 91335.054688 86.990448 3539.233643 87.026703 3202.299561 88.022079 23429.857422 88.039818 26789.345703 92.55394 10497.083984 93.07032 9259.254883 95.036491 2373.051758 95.086067 57658.667969 96.0812 81215.617188 97.101624 13073.375977 102.037514 5596.695312 102.055054 11826.969727 102.999184 2641.979492 105.000938 5642.075684 110.096619 24489.960938 111.104729 4046.568604 112.112373 270125.5625 112.118553 3804.045654 114.127907 39832.324219 120.011322 25005.708984 124.112343 24530.111328 126.102432 5115.360352 126.127731 6220.671875 127.057487 8939.419922 128.060989 2431.603516 128.070663 108874.5 130.085861 3099.089355 130.64534 3209.804443 132.011581 18230.015625 134.026932 23193.316406 136.11235 2907.684082 138.127258 9921.352539 144.084015 10895.488281 151.983322 50283.523438 153.99939 5774.930176 160.042923 3583.699707 168.175323 3173.827393 170.099731 303499.78125 170.117325 277759.5 170.129257 6198.616211 172.115952 3149.637451 174.058319 4872.915039 184.133057 77215.859375 199.078827 9334.970703 206.021637 13177.966797 216.062592 5671.649902 216.105148 907250.75 218.120331 8219.921875 224.004379 4632.91748 248.076721 6113.682617 250.093246 35028.792969 291.118652 2675.372314 298.16925 3631.022949 307.446533 2664.407715 337.124603 164000.234375 337.192932 5217.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016356281 PEPMASS=359.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O4S2/c1-2-3-4-5-6-7-15-11(13(18)19)9-21-20-8-10(14)12(16)17/h3-4,10-11,15H,2,5-9,14H2,1H3,(H,16,17)(H,18,19)/b4-3-/t10?,11-/m0/s1 INCHIAUX=KROUYJCFFRSIQI-UEKJJVEBSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356281 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356281 SCANS=13254 52.22065 2175.488037 54.437271 1921.826782 56.247879 1913.063843 62.634602 2392.84375 66.391747 2475.091797 73.346237 2032.183472 84.081169 6196.523438 92.549667 5198.164062 92.555038 5034.012207 95.01088 8889.703125 103.171143 2357.389893 111.643539 2781.296631 112.111954 2362.631348 116.051224 3028.677002 126.982437 4933.077637 130.086136 14890.749023 138.126953 2603.454102 140.143234 26006.082031 141.993286 94553.484375 144.008957 16276.34082 144.084076 2998.051025 145.182617 2910.443359 148.964233 4088.516357 162.125061 9401.334961 170.117691 4209.721191 173.964828 4143.480957 175.980881 220881.875 175.997116 2686.821045 180.135605 3085.294189 189.081329 2733.94873 192.099182 14573.067383 194.098282 4242.849121 199.980545 7737.537598 200.063721 2669.195068 206.096359 4560.209473 206.115158 54041.597656 217.991074 9343.75293 220.076447 6597.615234 227.975449 3527.48291 232.172531 2521.810303 238.067551 2583.729736 238.0867 117719.367188 238.111084 3784.523682 240.102539 34058.597656 245.985901 5624.533203 255.724716 2453.094238 270.05777 2887.585205 272.07428 26573.583984 359.106384 441311.6875 359.299774 3961.518066 359.362793 2855.992676 END IONS BEGIN IONS TITLE=CCMSLIB00016356282 PEPMASS=337.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O4S2/c1-2-3-4-5-6-7-15-11(13(18)19)9-21-20-8-10(14)12(16)17/h3-4,10-11,15H,2,5-9,14H2,1H3,(H,16,17)(H,18,19)/b4-3-/t10-,11?/m0/s1 INCHIAUX=KROUYJCFFRSIQI-BCSFBBJDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1440 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356282 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356282 SCANS=13255 53.255482 2244.431885 55.055161 12094.494141 55.820122 2128.378174 57.048439 2107.506592 67.054817 4991.70459 69.07045 6917.521484 70.065666 9498.385742 71.979248 3472.399658 71.982803 39194.6875 74.024406 15514.55957 83.086273 3310.882324 84.0812 5861.166992 85.011093 4794.377441 85.019051 20652.808594 86.015442 91335.054688 86.990448 3539.233643 87.026703 3202.299561 88.022079 23429.857422 88.039818 26789.345703 92.55394 10497.083984 93.07032 9259.254883 95.036491 2373.051758 95.086067 57658.667969 96.0812 81215.617188 97.101624 13073.375977 102.037514 5596.695312 102.055054 11826.969727 102.999184 2641.979492 105.000938 5642.075684 110.096619 24489.960938 111.104729 4046.568604 112.112373 270125.5625 112.118553 3804.045654 114.127907 39832.324219 120.011322 25005.708984 124.112343 24530.111328 126.102432 5115.360352 126.127731 6220.671875 127.057487 8939.419922 128.060989 2431.603516 128.070663 108874.5 130.085861 3099.089355 130.64534 3209.804443 132.011581 18230.015625 134.026932 23193.316406 136.11235 2907.684082 138.127258 9921.352539 144.084015 10895.488281 151.983322 50283.523438 153.99939 5774.930176 160.042923 3583.699707 168.175323 3173.827393 170.099731 303499.78125 170.117325 277759.5 170.129257 6198.616211 172.115952 3149.637451 174.058319 4872.915039 184.133057 77215.859375 199.078827 9334.970703 206.021637 13177.966797 216.062592 5671.649902 216.105148 907250.75 218.120331 8219.921875 224.004379 4632.91748 248.076721 6113.682617 250.093246 35028.792969 291.118652 2675.372314 298.16925 3631.022949 307.446533 2664.407715 337.124603 164000.234375 337.192932 5217.939453 END IONS BEGIN IONS TITLE=CCMSLIB00016356283 PEPMASS=359.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C13H24N2O4S2/c1-2-3-4-5-6-7-15-11(13(18)19)9-21-20-8-10(14)12(16)17/h3-4,10-11,15H,2,5-9,14H2,1H3,(H,16,17)(H,18,19)/b4-3-/t10-,11?/m0/s1 INCHIAUX=KROUYJCFFRSIQI-BCSFBBJDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1451 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356283 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356283 SCANS=13256 52.22065 2175.488037 54.437271 1921.826782 56.247879 1913.063843 62.634602 2392.84375 66.391747 2475.091797 73.346237 2032.183472 84.081169 6196.523438 92.549667 5198.164062 92.555038 5034.012207 95.01088 8889.703125 103.171143 2357.389893 111.643539 2781.296631 112.111954 2362.631348 116.051224 3028.677002 126.982437 4933.077637 130.086136 14890.749023 138.126953 2603.454102 140.143234 26006.082031 141.993286 94553.484375 144.008957 16276.34082 144.084076 2998.051025 145.182617 2910.443359 148.964233 4088.516357 162.125061 9401.334961 170.117691 4209.721191 173.964828 4143.480957 175.980881 220881.875 175.997116 2686.821045 180.135605 3085.294189 189.081329 2733.94873 192.099182 14573.067383 194.098282 4242.849121 199.980545 7737.537598 200.063721 2669.195068 206.096359 4560.209473 206.115158 54041.597656 217.991074 9343.75293 220.076447 6597.615234 227.975449 3527.48291 232.172531 2521.810303 238.067551 2583.729736 238.0867 117719.367188 238.111084 3784.523682 240.102539 34058.597656 245.985901 5624.533203 255.724716 2453.094238 270.05777 2887.585205 272.07428 26573.583984 359.106384 441311.6875 359.299774 3961.518066 359.362793 2855.992676 END IONS BEGIN IONS TITLE=CCMSLIB00016356284 PEPMASS=171.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCN INCHI=InChI=1S/C10H22N2/c1-2-3-4-5-6-9-12-10-7-8-11/h3-4,12H,2,5-11H2,1H3/b4-3- INCHIAUX=CKKKUPXZKYGFIX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356284 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356284 SCANS=13257 51.669819 4302.850098 55.055119 39627.828125 57.070801 4700.331055 57.525082 4935.67627 58.063068 9581.353516 58.066021 285622.1875 61.412338 4520.40918 69.070534 15718.303711 70.065857 65888.757812 72.081337 5764.137695 74.711113 6201.943848 79.07679 28832.085938 84.081383 154900.015625 84.604446 4568.250488 85.076622 34265.480469 90.21936 5846.107422 94.081543 10404.80957 95.085922 15714.082031 97.10173 43384.25 104.198303 4873.318359 108.078972 6403.6875 108.580841 5790.574707 112.112427 11106.509766 114.116226 8429.299805 114.128036 407119.71875 116.069557 5356.797363 126.127853 716525.625 128.143463 397056.46875 128.153534 6974.911621 130.086258 20002.982422 138.529221 5676.29541 140.143692 6396.906738 154.13295 42536.683594 154.138107 37079.3125 154.158966 6027414.5 154.179214 23832.277344 154.185165 47368.464844 154.207214 7937.695801 158.129959 8249.910156 169.169464 22214.791016 171.154999 43396.84375 171.185501 6412329.0 171.209091 27906.136719 171.216232 43137.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356285 PEPMASS=171.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCN INCHI=InChI=1S/C10H22N2/c1-2-3-4-5-6-9-12-10-7-8-11/h3-4,12H,2,5-11H2,1H3/b4-3- INCHIAUX=CKKKUPXZKYGFIX-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1390 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356285 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356285 SCANS=13258 55.013149 6004.702637 55.055 36652.828125 58.06601 809373.1875 58.068279 12993.541016 67.055107 30885.537109 69.070679 12102.923828 70.06588 157252.015625 70.391747 6467.547852 71.437263 6168.516113 72.08152 12271.974609 74.449753 6124.569336 80.134163 6848.54541 84.070961 22502.498047 84.081398 3897619.5 84.089493 18952.607422 84.091957 26875.785156 92.5522 16883.283203 93.092056 7439.557129 95.086143 45544.265625 97.101631 29349.320312 98.096527 11550.148438 100.112442 11006.1875 110.048187 6892.912598 112.112457 16055.492188 114.128021 131983.25 125.858147 8270.827148 126.127808 970804.4375 130.086288 4613230.5 130.10611 27867.085938 137.836761 7105.468262 140.143646 12053.141602 154.110062 19972.621094 154.125565 26535.455078 154.132751 77468.515625 154.138062 66724.648438 154.15892 11586008.0 154.17952 56662.46875 154.185059 84320.757812 154.192535 30465.732422 154.199814 18180.154297 154.214706 14471.623047 171.154617 30858.994141 171.185425 4724113.0 171.20903 22724.025391 171.215988 31317.462891 END IONS BEGIN IONS TITLE=CCMSLIB00016356286 PEPMASS=299.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H30N4O2/c1-4-5-6-7-8-12-19(3)15(17-2)18-11-9-10-13(16)14(20)21/h5-6,13H,4,7-12,16H2,1-3H3,(H,17,18)(H,20,21)/b6-5-/t13-/m0/s1 INCHIAUX=BZUPSPBRDAYXCT-SZZPACECSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356286 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356286 SCANS=13259 55.05497 5877.193359 58.973728 2057.979248 66.993103 1980.466309 70.06588 33996.773438 71.06086 7152.106934 72.081223 8031.566406 72.09639 1986.098999 84.081444 32571.058594 85.701591 1861.008911 88.081871 2994.576904 88.087463 141221.765625 88.091919 1878.800415 88.093132 3522.454834 90.500557 2380.256104 92.553368 17793.892578 97.076477 8134.630371 97.10141 4744.419922 113.071411 14693.686523 113.61953 2195.624023 114.127861 17108.859375 115.086533 2851.639648 116.070763 9635.37793 128.07048 22468.416016 140.118271 5941.323242 141.102219 13927.782227 142.134048 17590.253906 154.159012 3042.76123 158.128632 145677.421875 166.144562 4095.591309 166.15892 94487.476562 166.169785 2171.413818 168.174484 202929.046875 176.102158 2429.83252 186.123459 8739.166992 193.169891 7538.640625 209.165436 3294.28125 210.196152 37232.914062 211.180069 29041.044922 212.1642 225439.25 230.1194 3948.227051 236.128036 2948.746338 237.160812 3234.621094 254.185791 37197.21875 255.254272 10803.762695 258.113647 23092.167969 281.233276 4340.564941 299.243652 510095.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356287 PEPMASS=299.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C15H30N4O2/c1-4-5-6-7-8-12-19(3)15(17-2)18-11-9-10-13(16)14(20)21/h5-6,13H,4,7-12,16H2,1-3H3,(H,17,18)(H,20,21)/b6-5-/t13-/m0/s1 INCHIAUX=BZUPSPBRDAYXCT-SZZPACECSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356287 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356287 SCANS=13260 50.660641 491854.65625 55.05518 3947988.5 58.885422 618999.1875 61.877232 632027.0625 69.070717 890966.25 70.062141 1040117.8125 70.065941 20770094.0 71.057747 871846.0 71.061028 4191110.75 72.081627 6004980.0 74.810219 1115253.75 84.081444 19351600.0 84.086319 1434334.75 88.08754 105108288.0 92.5485 1062943.0 92.55455 1823931.75 94.118187 638047.75 97.076637 4640787.0 97.101639 2948113.25 97.430779 629415.3125 98.060677 2883343.5 100.076172 2162328.25 102.063911 689677.25 113.071243 9481487.0 113.078522 1005513.8125 114.127937 13542353.0 116.071037 5310926.5 124.112442 924118.4375 126.128212 637103.75 127.08699 1014838.4375 128.070709 16949258.0 129.966904 616373.5 140.117691 4479044.5 141.102188 8698074.0 142.133972 11175639.0 142.144287 1065131.0 158.128784 96069952.0 166.159012 59682056.0 168.11348 1333516.5 168.144577 1119543.125 168.163803 2423606.0 168.174622 129973048.0 174.215576 674288.0 184.170792 916288.0 186.123718 6833681.0 193.169632 3691174.25 194.154236 663460.9375 209.165039 3241713.25 210.196442 26725124.0 210.216583 1271843.25 211.160645 1132090.875 211.18045 22566538.0 212.164413 155105632.0 229.19101 833164.875 237.158539 3178596.0 254.186157 30541210.0 254.21315 1470944.125 255.25415 7130260.5 281.232849 2929797.5 299.243958 362458976.0 299.313568 2501627.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356288 PEPMASS=299.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H30N4O2/c1-4-5-6-7-8-11-18-13(14(20)21)10-9-12-19-15(16-2)17-3/h5-6,13,18H,4,7-12H2,1-3H3,(H,20,21)(H2,16,17,19)/b6-5-/t13-/m0/s1 INCHIAUX=UFRRFWNXCAQVAU-SZZPACECSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356288 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356288 SCANS=13261 55.05497 5877.193359 58.973728 2057.979248 66.993103 1980.466309 70.06588 33996.773438 71.06086 7152.106934 72.081223 8031.566406 72.09639 1986.098999 84.081444 32571.058594 85.701591 1861.008911 88.081871 2994.576904 88.087463 141221.765625 88.091919 1878.800415 88.093132 3522.454834 90.500557 2380.256104 92.553368 17793.892578 97.076477 8134.630371 97.10141 4744.419922 113.071411 14693.686523 113.61953 2195.624023 114.127861 17108.859375 115.086533 2851.639648 116.070763 9635.37793 128.07048 22468.416016 140.118271 5941.323242 141.102219 13927.782227 142.134048 17590.253906 154.159012 3042.76123 158.128632 145677.421875 166.144562 4095.591309 166.15892 94487.476562 166.169785 2171.413818 168.174484 202929.046875 176.102158 2429.83252 186.123459 8739.166992 193.169891 7538.640625 209.165436 3294.28125 210.196152 37232.914062 211.180069 29041.044922 212.1642 225439.25 230.1194 3948.227051 236.128036 2948.746338 237.160812 3234.621094 254.185791 37197.21875 255.254272 10803.762695 258.113647 23092.167969 281.233276 4340.564941 299.243652 510095.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356289 PEPMASS=299.244 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C15H30N4O2/c1-4-5-6-7-8-11-18-13(14(20)21)10-9-12-19-15(16-2)17-3/h5-6,13,18H,4,7-12H2,1-3H3,(H,20,21)(H2,16,17,19)/b6-5-/t13-/m0/s1 INCHIAUX=UFRRFWNXCAQVAU-SZZPACECSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1247 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356289 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356289 SCANS=13262 50.660641 491854.65625 55.05518 3947988.5 58.885422 618999.1875 61.877232 632027.0625 69.070717 890966.25 70.062141 1040117.8125 70.065941 20770094.0 71.057747 871846.0 71.061028 4191110.75 72.081627 6004980.0 74.810219 1115253.75 84.081444 19351600.0 84.086319 1434334.75 88.08754 105108288.0 92.5485 1062943.0 92.55455 1823931.75 94.118187 638047.75 97.076637 4640787.0 97.101639 2948113.25 97.430779 629415.3125 98.060677 2883343.5 100.076172 2162328.25 102.063911 689677.25 113.071243 9481487.0 113.078522 1005513.8125 114.127937 13542353.0 116.071037 5310926.5 124.112442 924118.4375 126.128212 637103.75 127.08699 1014838.4375 128.070709 16949258.0 129.966904 616373.5 140.117691 4479044.5 141.102188 8698074.0 142.133972 11175639.0 142.144287 1065131.0 158.128784 96069952.0 166.159012 59682056.0 168.11348 1333516.5 168.144577 1119543.125 168.163803 2423606.0 168.174622 129973048.0 174.215576 674288.0 184.170792 916288.0 186.123718 6833681.0 193.169632 3691174.25 194.154236 663460.9375 209.165039 3241713.25 210.196442 26725124.0 210.216583 1271843.25 211.160645 1132090.875 211.18045 22566538.0 212.164413 155105632.0 229.19101 833164.875 237.158539 3178596.0 254.186157 30541210.0 254.21315 1470944.125 255.25415 7130260.5 281.232849 2929797.5 299.243958 362458976.0 299.313568 2501627.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356290 PEPMASS=347.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C15H26N2O5S/c1-2-3-4-5-6-9-16-11(14(19)20)7-8-13(18)17-12(10-23)15(21)22/h3-4,11-12,16,23H,2,5-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b4-3-/t11-,12-/m0/s1 INCHIAUX=KLUVKDPKKJENHF-WGPFEIJOSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1243 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356290 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356290 SCANS=13263 51.739101 3052.947021 55.055161 49671.921875 58.99601 7842.397949 59.70084 3265.231445 66.203484 2734.083252 68.050278 36886.347656 69.039833 3145.285889 69.070686 21782.498047 70.065857 33298.289062 72.081573 72358.882812 76.022331 25334.392578 80.050018 4920.553223 84.045036 452070.3125 84.081581 8256.553711 85.029007 20873.123047 86.060577 22420.683594 86.990509 27774.208984 87.044533 7252.773926 88.022293 12579.75293 88.03981 6379.180664 88.270828 3192.337402 92.551727 6289.035156 95.086014 49858.261719 96.045013 32385.15625 97.101692 74228.585938 98.060516 631022.3125 100.916397 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461628.59375 181.141785 4435.665527 185.201218 202460.203125 187.053116 9939.944336 188.037537 905004.1875 190.053177 14152.953125 198.148804 722868.1875 201.07106 3524.622803 210.221497 67966.921875 215.048767 28702.783203 216.03244 80921.523438 217.063766 14396.193359 218.119598 8204.579102 226.143646 965187.5625 227.048767 15100.980469 233.058807 82629.867188 234.042953 863802.5625 244.154282 65831.84375 244.175766 2682.708496 245.058685 32311.347656 246.025909 3902.920898 264.268005 9599.389648 265.870361 3997.604736 281.294922 267606.84375 281.327057 7144.383301 282.297943 12548.193359 283.14682 9443.884766 301.157837 200818.359375 329.152679 261294.65625 347.163147 968276.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016356291 PEPMASS=347.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C15H26N2O5S/c1-2-3-4-5-6-9-16-11(14(19)20)7-8-13(18)17-12(10-23)15(21)22/h3-4,11-12,16,23H,2,5-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/b4-3-/t11-,12-/m0/s1 INCHIAUX=KLUVKDPKKJENHF-WGPFEIJOSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:559 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356291 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356291 SCANS=13264 55.05513 3277.290527 68.050163 6584.084473 70.06575 2456.701416 76.022217 3211.04248 76.395813 2438.645996 84.045013 63101.914062 85.029007 3197.52124 92.553619 10598.291016 95.085892 5189.165039 96.044693 4339.073242 97.101517 8203.382812 98.060516 67261.265625 102.055267 2620.074463 102.36264 2774.666992 105.000763 6025.68457 105.230682 2542.038086 109.775864 2103.469482 114.055191 144817.515625 114.127724 10289.849609 122.027412 15754.422852 127.188004 2664.296387 130.049881 145128.0625 142.03302 42797.816406 142.049835 241773.328125 142.05867 3434.059814 152.143372 12182.554688 170.080551 2962.727783 180.138168 50525.984375 188.037491 120859.703125 189.098221 2898.752686 198.148453 6584.585938 201.176559 2661.115234 210.221039 4516.957031 216.032974 9686.644531 226.143494 196753.125 234.042831 152338.078125 236.132629 3229.679688 244.154282 13226.538086 281.230774 17449.226562 301.157623 40037.03125 347.118774 4157.680664 347.163147 200379.53125 347.251099 16138.428711 347.304688 3838.755127 END IONS BEGIN IONS TITLE=CCMSLIB00016356292 PEPMASS=276.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C13H25NO5/c1-2-3-4-5-6-7-14-10(8-15)12(18)13(19)11(17)9-16/h3-4,8,10-14,16-19H,2,5-7,9H2,1H3/b4-3-/t10-,11+,12+,13+/m0/s1 INCHIAUX=WJLSWXJWMIAVBB-VKNDTTECSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356292 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356292 SCANS=13265 55.05513 3369438.5 58.06609 348459.125 64.541946 389884.71875 65.547722 282431.46875 67.054993 748873.75 68.050217 293686.65625 69.034187 1251517.5 69.070618 1062029.875 70.065826 1147000.25 72.045097 817545.5 74.060753 3103887.5 81.034233 698993.0 84.044983 1554322.75 84.081451 1078773.0 85.0289 1941690.375 86.060677 3911956.75 92.548576 556202.0625 92.554192 461306.90625 93.070183 297745.40625 95.086098 5361008.0 96.044739 754822.375 96.081131 1811909.75 97.02906 430053.59375 97.101723 2910983.0 98.060417 1170403.0 98.09671 716258.125 99.044533 711430.0 108.080681 491463.9375 110.060303 928873.625 110.096672 1990973.375 111.044434 900682.75 112.075928 802040.0625 112.112289 1613466.5 112.813721 278244.09375 114.056038 318183.59375 114.091797 733355.4375 114.12812 4303799.5 115.039162 372839.0625 116.698776 297003.4375 120.080406 532710.3125 121.101257 367562.03125 122.096626 1257640.625 124.112167 2050163.125 126.054489 359456.03125 126.091507 635754.25 126.127892 4289388.0 127.039001 917571.625 128.070648 706685.0625 136.112 431878.9375 138.054977 492558.625 138.091751 498371.03125 138.127609 1942089.875 140.070999 1504672.875 140.143326 892570.3125 144.065247 613397.3125 146.081757 604858.4375 148.112137 940476.3125 150.127747 1723683.25 152.106949 458702.8125 152.143478 2567495.75 154.122528 3917672.25 156.065094 612578.875 156.138321 10194571.0 158.081161 3972399.75 161.797409 277840.5625 162.075592 544495.0625 162.127747 869787.8125 164.143509 967592.3125 166.122681 1417449.75 168.11705 426134.5625 168.138199 24909498.0 174.075928 1438082.25 176.075943 718008.5 176.09169 19330720.0 176.143982 518054.125 180.122055 751899.375 180.138153 14827081.0 180.154541 348664.0625 182.153946 921584.4375 184.133133 574566.8125 187.056168 308380.9375 192.137726 3613704.0 194.154358 1892211.5 197.460236 359267.5 198.112701 493919.875 198.148483 1735287.75 200.128143 401111.90625 204.138428 805741.125 205.58609 318752.9375 210.14856 2594112.5 212.16362 738775.25 216.122803 2936657.25 222.148544 4396491.0 228.159866 403931.21875 240.159149 24058700.0 258.16983 188127296.0 258.227203 1327253.375 276.180359 48008836.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356293 PEPMASS=404.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C17H29N3O6S/c1-2-3-4-5-6-9-18-12(17(25)26)7-8-14(21)20-13(11-27)16(24)19-10-15(22)23/h3-4,12-13,18,27H,2,5-11H2,1H3,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/b4-3- INCHIAUX=BNQAQEAWGWBCMN-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356293 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356293 SCANS=13266 51.506081 24352.386719 55.055149 146369.296875 58.995979 83410.0625 62.429111 26384.005859 63.550152 28469.019531 66.10347 23532.332031 68.05024 147977.4375 68.076874 24893.169922 69.070587 60321.558594 75.578529 32259.572266 76.02227 1465404.25 76.026001 21861.576172 76.040024 46570.417969 78.221703 37425.914062 79.62645 28391.742188 81.837898 29823.017578 84.045013 2101351.25 84.049248 36707.757812 86.990768 34576.570312 88.021927 27105.675781 90.038383 27435.707031 92.552834 46169.53125 96.044983 73718.953125 97.101707 312110.625 98.060547 312051.1875 104.059914 26840.169922 104.420464 26926.203125 107.079147 30346.865234 114.037933 134785.40625 114.055222 5132743.5 114.127853 314987.46875 116.008362 66302.492188 116.016731 1600623.5 116.023018 23678.582031 130.049911 3423031.25 142.032501 3932012.5 142.049744 7947994.0 144.011322 1601313.125 152.143082 300776.5 160.060135 34499.964844 162.02179 5705068.5 170.026886 1625875.625 179.048325 4538356.5 180.138153 277040.9375 188.037659 311926.5 188.055542 85231.09375 198.149841 65235.230469 199.053818 601502.375 206.968658 31460.292969 208.111588 32523.646484 213.862595 31798.492188 216.032501 84134.148438 226.143539 6443567.5 227.047623 327219.1875 229.535889 35359.707031 242.120361 62486.472656 245.0392 32701.431641 245.058807 2575107.5 273.053589 411369.96875 283.14679 39679.539062 291.064117 1687337.25 301.157288 42584.03125 329.152496 477009.125 345.082397 34364.1875 386.173462 141863.078125 404.184692 3145021.5 422.41391 35507.910156 423.014099 38213.554688 END IONS BEGIN IONS TITLE=CCMSLIB00016356294 PEPMASS=232.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-2-3-4-5-6-8-12-10(7-9-15)11(13)14/h3-4,10,12,15H,2,5-9H2,1H3,(H,13,14)/b4-3-/t10-/m0/s1 INCHIAUX=RBFGHZHPJNHDLI-XOULXFPDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356294 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356294 SCANS=13267 53.056171 181612.28125 53.842541 184130.21875 54.252979 171997.765625 55.055141 9640751.0 56.050362 1664113.125 58.03347 267850.0 61.011421 580173.75 64.873367 236390.796875 67.054916 298406.5 69.070648 3585156.5 70.065872 314536.21875 71.773582 188914.28125 73.011414 1761101.0 73.537727 228105.203125 75.026749 341756.53125 77.567551 225421.84375 87.026947 240930.9375 88.039902 2586293.0 90.032082 301834.65625 90.03775 6615170.0 92.552223 1702752.5 93.070183 448705.78125 95.085907 3276125.25 97.101639 9464487.0 97.107971 449432.25 100.039391 552424.8125 102.030777 404386.8125 102.037621 9674419.0 104.05323 23902870.0 104.058853 289922.375 109.100983 266217.4375 110.096703 300658.0625 114.055153 293354.3125 114.127983 4033104.25 118.032242 1681275.125 119.016243 851379.8125 120.047661 364253.96875 126.127838 618281.3125 127.057541 239918.234375 130.032059 628669.0625 130.068588 235659.1875 136.042557 2800961.5 140.143066 318408.03125 141.072922 318302.71875 143.087799 309825.75 144.084061 5316184.0 148.042618 7541946.0 152.143265 7858044.5 156.620834 240755.546875 169.104431 1739381.5 183.880035 226064.484375 186.096558 985583.75 186.131027 114528512.0 198.148743 1074049.25 204.142166 372142.8125 214.125702 2458132.75 223.899216 223477.546875 232.088837 750233.25 232.136414 125248264.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356295 PEPMASS=232.136 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C11H21NO2S/c1-2-3-4-5-6-8-12-10(7-9-15)11(13)14/h3-4,10,12,15H,2,5-9H2,1H3,(H,13,14)/b4-3-/t10-/m0/s1 INCHIAUX=RBFGHZHPJNHDLI-XOULXFPDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356295 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356295 SCANS=13268 51.11982 99682.171875 53.876671 82649.1875 55.055141 2720986.75 56.050209 457412.84375 61.011341 121332.421875 67.054878 112661.875 69.070679 902461.375 69.730568 100883.984375 70.065643 110761.257812 73.011162 506753.03125 88.039886 664121.9375 90.037773 1727572.375 92.55336 377406.5 93.070099 134866.84375 95.012573 96598.648438 95.085823 1157708.25 97.095703 210601.578125 97.101692 2842984.0 100.039383 203772.75 102.03756 2999204.75 102.05545 129130.59375 104.053238 6000044.0 110.09581 146158.796875 112.112457 126710.476562 114.127983 1116651.625 118.032051 465551.5 120.047623 127484.890625 130.03154 112085.453125 136.042343 884839.25 144.084122 1635930.75 148.042572 2341337.0 152.143372 2241836.75 162.800125 134030.953125 169.104492 576707.3125 181.729736 120766.304688 186.131027 33867672.0 198.14859 320417.75 214.125809 793658.3125 232.13649 37104940.0 232.161453 168913.515625 END IONS BEGIN IONS TITLE=CCMSLIB00016356296 PEPMASS=319.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)7-9-21-10-11(15)13(17)18/h3-4,11-12,16H,2,5-10,15H2,1H3,(H,17,18)(H,19,20)/b4-3-/t11-,12+/m1/s1 INCHIAUX=QZLDUOYGWFKVPY-BKGLOODYSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356296 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356296 SCANS=13269 55.055119 28046.412109 56.050289 7189.483398 58.065941 20361.958984 69.070618 13417.793945 70.065933 25340.054688 77.751289 5957.459961 82.172417 6569.831543 84.081497 13897.966797 84.314087 6118.408203 88.022133 1114440.75 88.039833 88216.359375 90.03772 17471.53125 92.552887 24453.283203 95.085991 23964.439453 97.101624 85385.25 100.039886 6270.153809 102.037613 32259.974609 102.055397 24933.824219 109.076286 23425.802734 110.07975 7123.641602 110.097122 7944.4375 114.055298 8787.830078 114.128052 205861.125 124.112244 7311.236816 126.127869 19378.574219 130.086349 6288.184082 134.00621 32488.457031 134.027023 4174766.5 134.048355 26965.353516 136.042679 10338.154297 138.127823 16668.697266 140.143448 141375.3125 141.146591 33862.488281 142.086166 18564.925781 146.026764 75572.476562 152.133194 8024.18457 152.143295 614494.125 160.042343 38152.71875 161.027008 9870.704102 168.174011 12947.303711 172.115173 7179.569336 174.050125 65229.351562 177.410583 6245.31543 184.115585 111685.320312 184.133316 203686.875 184.148849 12604.663086 186.131607 26087.917969 188.037918 10298.59668 198.148926 29181.347656 202.089554 23679.771484 206.048218 45585.644531 208.205627 6848.547852 218.120789 139782.03125 222.221527 30190.087891 223.224625 117782.539062 230.09726 13444.216797 230.120712 415322.96875 232.136566 87760.507812 273.16214 34263.972656 274.14682 16361.868164 302.143799 8105.603027 319.168304 1470615.5 319.292999 558428.875 319.33374 8529.206055 331.617065 7381.340332 END IONS BEGIN IONS TITLE=CCMSLIB00016356297 PEPMASS=341.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](CCSC[C@@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)7-9-21-10-11(15)13(17)18/h3-4,11-12,16H,2,5-10,15H2,1H3,(H,17,18)(H,19,20)/b4-3-/t11-,12+/m1/s1 INCHIAUX=QZLDUOYGWFKVPY-BKGLOODYSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356297 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356297 SCANS=13270 53.891022 3239.691895 54.86665 3180.939453 60.601921 3553.240967 62.355709 2957.240234 78.563873 3406.881836 85.286133 5364.810059 86.015839 3796.021729 88.022102 7987.357422 92.552048 18598.017578 95.010727 16955.589844 120.026299 3519.531494 134.02713 25097.203125 140.013916 5410.260742 140.143478 15054.571289 155.01387 22356.119141 155.982544 9136.848633 156.008865 1458883.0 156.992523 3854.915527 158.024582 195985.671875 158.03801 6577.544922 162.125351 8830.208984 166.029999 5600.300781 174.019043 6186.790039 174.050034 174852.125 175.05336 6433.170898 182.024353 54901.386719 183.008148 7396.238281 184.115417 8087.509277 188.141205 10003.123047 193.062912 3811.545898 200.035629 30001.027344 206.114975 71182.75 209.066162 3846.0625 210.019791 6519.298828 228.030075 13716.063477 229.437485 3733.466309 230.121231 23331.382812 240.102539 10657.095703 252.1026 79878.21875 254.118408 4073.263916 276.799805 4015.320557 278.118256 14945.638672 296.09491 7458.951172 296.128784 173327.0625 300.183594 5042.360352 324.124176 18211.425781 341.150208 1531076.0 341.265503 8833.223633 END IONS BEGIN IONS TITLE=CCMSLIB00016356298 PEPMASS=319.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)10-21-9-7-11(15)13(17)18/h3-4,11-12,16H,2,5-10,15H2,1H3,(H,17,18)(H,19,20)/b4-3-/t11-,12+/m0/s1 INCHIAUX=ROFQWAWTDLXAAV-RRNNCXACSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1439 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356298 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356298 SCANS=13271 55.055119 28046.412109 56.050289 7189.483398 58.065941 20361.958984 69.070618 13417.793945 70.065933 25340.054688 77.751289 5957.459961 82.172417 6569.831543 84.081497 13897.966797 84.314087 6118.408203 88.022133 1114440.75 88.039833 88216.359375 90.03772 17471.53125 92.552887 24453.283203 95.085991 23964.439453 97.101624 85385.25 100.039886 6270.153809 102.037613 32259.974609 102.055397 24933.824219 109.076286 23425.802734 110.07975 7123.641602 110.097122 7944.4375 114.055298 8787.830078 114.128052 205861.125 124.112244 7311.236816 126.127869 19378.574219 130.086349 6288.184082 134.00621 32488.457031 134.027023 4174766.5 134.048355 26965.353516 136.042679 10338.154297 138.127823 16668.697266 140.143448 141375.3125 141.146591 33862.488281 142.086166 18564.925781 146.026764 75572.476562 152.133194 8024.18457 152.143295 614494.125 160.042343 38152.71875 161.027008 9870.704102 168.174011 12947.303711 172.115173 7179.569336 174.050125 65229.351562 177.410583 6245.31543 184.115585 111685.320312 184.133316 203686.875 184.148849 12604.663086 186.131607 26087.917969 188.037918 10298.59668 198.148926 29181.347656 202.089554 23679.771484 206.048218 45585.644531 208.205627 6848.547852 218.120789 139782.03125 222.221527 30190.087891 223.224625 117782.539062 230.09726 13444.216797 230.120712 415322.96875 232.136566 87760.507812 273.16214 34263.972656 274.14682 16361.868164 302.143799 8105.603027 319.168304 1470615.5 319.292999 558428.875 319.33374 8529.206055 331.617065 7381.340332 END IONS BEGIN IONS TITLE=CCMSLIB00016356299 PEPMASS=341.15 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-Cystathionine_cis-4-heptenal (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@H](CSCC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C14H26N2O4S/c1-2-3-4-5-6-8-16-12(14(19)20)10-21-9-7-11(15)13(17)18/h3-4,11-12,16H,2,5-10,15H2,1H3,(H,17,18)(H,19,20)/b4-3-/t11-,12+/m0/s1 INCHIAUX=ROFQWAWTDLXAAV-RRNNCXACSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1433 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356299 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356299 SCANS=13272 53.891022 3239.691895 54.86665 3180.939453 60.601921 3553.240967 62.355709 2957.240234 78.563873 3406.881836 85.286133 5364.810059 86.015839 3796.021729 88.022102 7987.357422 92.552048 18598.017578 95.010727 16955.589844 120.026299 3519.531494 134.02713 25097.203125 140.013916 5410.260742 140.143478 15054.571289 155.01387 22356.119141 155.982544 9136.848633 156.008865 1458883.0 156.992523 3854.915527 158.024582 195985.671875 158.03801 6577.544922 162.125351 8830.208984 166.029999 5600.300781 174.019043 6186.790039 174.050034 174852.125 175.05336 6433.170898 182.024353 54901.386719 183.008148 7396.238281 184.115417 8087.509277 188.141205 10003.123047 193.062912 3811.545898 200.035629 30001.027344 206.114975 71182.75 209.066162 3846.0625 210.019791 6519.298828 228.030075 13716.063477 229.437485 3733.466309 230.121231 23331.382812 240.102539 10657.095703 252.1026 79878.21875 254.118408 4073.263916 276.799805 4015.320557 278.118256 14945.638672 296.09491 7458.951172 296.128784 173327.0625 300.183594 5042.360352 324.124176 18211.425781 341.150208 1531076.0 341.265503 8833.223633 END IONS BEGIN IONS TITLE=CCMSLIB00016356300 PEPMASS=222.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H23N3/c1-3-4-5-6-7-9-16(2)10-8-13-11-14-12-15-13/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)/b5-4- INCHIAUX=MYGSHIOFXYOJPL-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:670 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356300 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356300 SCANS=13273 52.625599 366585.8125 55.548309 703744.9375 56.050301 886326.9375 57.293259 367795.5625 59.136921 482919.125 64.640022 476326.40625 68.050171 1751689.0 70.065781 2122128.5 72.173843 489368.96875 83.194107 459419.28125 84.081337 4770823.0 92.550873 2224882.5 95.086037 3824359.25 96.763199 431564.5 97.076477 199379360.0 97.089653 1599691.5 109.076317 90484632.0 119.922127 497194.5 123.569389 438567.21875 126.102654 578417.5625 126.127747 37682092.0 126.141342 719945.5625 133.18573 432874.125 138.102646 687218.625 153.06076 475104.8125 166.541031 531185.9375 211.839096 600218.3125 220.180786 5783489.5 222.196213 345198400.0 222.241318 2139807.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356301 PEPMASS=222.197 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H23N3/c1-3-4-5-6-7-9-16(2)10-8-13-11-14-12-15-13/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)/b5-4- INCHIAUX=MYGSHIOFXYOJPL-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356301 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356301 SCANS=13274 55.055199 8689.079102 55.548199 21959.341797 55.550732 6863.496094 56.050339 24317.158203 67.042427 2678.915039 67.054993 15867.095703 68.05024 55942.441406 70.06591 77542.289062 75.027283 3767.4104 81.045258 4313.159668 82.053703 4631.35498 82.065628 10616.227539 84.07618 7714.892578 84.08136 182529.4375 92.549301 13664.688477 95.086021 131926.65625 96.069267 13523.217773 97.04821 7407.585449 97.056137 10316.132812 97.059479 19184.164062 97.063477 52329.195312 97.066093 50897.242188 97.076462 8356835.5 97.086487 40673.164062 97.089607 63449.085938 97.093292 19189.419922 97.101334 18512.208984 98.096832 6483.855957 109.043083 4852.666992 109.051804 6769.471191 109.060837 26958.595703 109.06395 27112.851562 109.076302 4021241.25 109.088753 20191.853516 109.091988 30250.255859 109.101303 27703.195312 124.112122 5088.302734 126.10321 25998.509766 126.108849 6108.704102 126.127769 1594076.625 138.102554 34530.855469 140.144012 6270.664062 164.143234 13804.328125 220.180664 250444.3125 222.085648 89967.664062 222.15123 73087.328125 222.196259 12048200.0 222.231201 50981.65625 222.24202 85036.851562 222.281677 12505.573242 END IONS BEGIN IONS TITLE=CCMSLIB00016356302 PEPMASS=244.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C13H23N3/c1-3-4-5-6-7-9-16(2)10-8-13-11-14-12-15-13/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)/b5-4- INCHIAUX=MYGSHIOFXYOJPL-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:634 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356302 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356302 SCANS=13275 53.15099 1763.086182 58.065849 1549.164429 72.081558 27150.560547 75.241257 1809.637695 79.974693 1883.945679 86.097 58021.167969 92.553459 3119.781738 99.155449 1954.2854 100.112289 5561.586914 114.091263 7655.09668 115.09507 3646.557617 126.127411 2459.234863 147.598923 1933.506714 157.169754 4627.317383 167.39473 2080.96875 171.185333 30865.363281 185.201096 4509.57959 196.132492 8796.474609 214.143021 3767.511475 226.197388 2341.926025 244.098526 3431.75415 244.136887 7362.321289 244.178162 355846.21875 244.205872 16671.1875 244.276535 19881.564453 END IONS BEGIN IONS TITLE=CCMSLIB00016356303 PEPMASS=266.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C14H23N3O2/c1-3-4-5-6-7-8-16-13(14(18)19)9-12-10-15-11-17(12)2/h4-5,10-11,13,16H,3,6-9H2,1-2H3,(H,18,19)/b5-4-/t13-/m0/s1 INCHIAUX=KIEKYWMVVAAHLS-ZFDPJTLLSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356303 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356303 SCANS=13276 50.525421 195223.84375 52.487171 182347.90625 52.614391 191571.984375 55.54826 525526.9375 56.05032 900153.375 58.065929 302055.53125 66.545448 445626.125 67.054779 293636.375 68.050217 529057.3125 69.484596 255582.1875 70.065773 716338.3125 80.711319 251287.296875 83.06102 13526292.0 83.066048 594558.9375 84.08149 1595800.625 88.039749 348318.5625 92.550194 537044.5 95.060982 1774275.25 95.086037 1615562.75 96.068687 35915612.0 97.063568 585824.9375 97.0765 94731072.0 97.089211 623383.1875 97.101151 336170.75 97.886917 223197.0 98.096809 323050.375 99.091904 545337.25 101.769073 222799.734375 109.060806 923143.9375 109.076363 138774944.0 109.091766 1048623.5 110.063904 260005.828125 110.071617 8467945.0 110.07737 181025.96875 123.055458 896767.0 124.087059 42011996.0 124.11174 695319.125 125.071129 3729932.25 125.094872 44805924.0 126.102676 15061841.0 126.127831 4523568.5 128.070801 320020.5625 135.055206 515211.9375 140.143768 1585977.5 140.84024 246499.984375 141.065933 2734892.5 153.06575 27804836.0 164.143265 1724104.25 170.117615 900507.875 179.105698 401010.90625 180.424805 303265.40625 181.169907 1102275.25 191.154282 853208.8125 220.179108 333223.59375 222.15097 1284694.75 222.19632 215635088.0 222.241821 1289818.375 248.175583 5946958.5 266.109222 418770.75 266.127014 1237863.375 266.138519 844125.75 266.186066 164491328.0 266.232971 898177.1875 266.244995 1255126.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356304 PEPMASS=188.147 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCSC INCHI=InChI=1S/C10H21NS/c1-3-4-5-6-7-8-11-9-10-12-2/h4-5,11H,3,6-10H2,1-2H3/b5-4- INCHIAUX=ZPKTUFVVSLSKIH-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:354 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356304 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356304 SCANS=13277 54.258308 482897.03125 55.055698 439032.6875 58.995659 492760.5 60.003521 592976.875 64.025673 470067.25 64.791473 532633.0 65.228844 473042.25 69.626877 495159.8125 75.018044 4615806.0 75.027023 756700992.0 75.033943 4082572.25 75.035912 4447999.0 75.043518 771524.6875 92.547951 870639.25 92.554237 2276002.75 110.221336 488022.3125 128.143234 664026.625 140.143356 4768635.0 188.146606 46830964.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356305 PEPMASS=227.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCNC(C)=O INCHI=InChI=1S/C13H26N2O/c1-3-4-5-6-7-10-14-11-8-9-12-15-13(2)16/h4-5,14H,3,6-12H2,1-2H3,(H,15,16)/b5-4- INCHIAUX=NXSQJFALOHVHNB-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356305 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356305 SCANS=13278 55.05518 554609.0 66.589607 210131.640625 68.012527 144306.671875 72.04512 2878333.75 72.081497 3700381.0 84.081352 1302540.625 86.209679 175834.1875 92.548042 421251.0 92.554428 795145.6875 94.074387 170805.0625 97.101631 404044.9375 97.573761 190637.640625 98.096748 372694.90625 98.104874 277999.65625 99.100197 310882.28125 101.70282 156735.328125 112.721413 154877.21875 114.091583 46330320.0 114.127861 1800350.875 115.131737 385583.0 126.128143 222402.234375 143.117661 504884.03125 150.769714 158896.53125 168.174484 14457829.0 168.363953 187085.9375 178.33931 162909.65625 180.174591 2743177.25 181.177887 27871370.0 197.738693 169199.4375 210.184525 1327896.875 214.690582 179153.875 227.163895 717014.75 227.183914 17615508.0 227.211487 104900872.0 227.258301 678611.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356306 PEPMASS=227.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCNC(C)=O INCHI=InChI=1S/C13H26N2O/c1-3-4-5-6-7-10-14-11-8-9-12-15-13(2)16/h4-5,14H,3,6-12H2,1-2H3,(H,15,16)/b5-4- INCHIAUX=NXSQJFALOHVHNB-PLNGDYQASA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356306 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356306 SCANS=13279 51.34623 117274.648438 52.287189 124227.773438 55.055279 243607.53125 56.802311 280664.0 60.045269 180093.4375 60.845741 127900.070312 65.488953 115522.289062 70.065849 270646.8125 72.041313 248276.375 72.045128 3452125.75 72.077477 165400.9375 72.08152 4310058.5 72.085693 171404.734375 75.279762 116968.554688 84.081337 982775.1875 86.300194 142064.375 90.849876 126375.445312 92.549759 419941.15625 92.555054 260200.515625 97.101448 340676.9375 114.07505 407640.625 114.091599 49462984.0 114.127838 1665811.625 123.957268 146382.671875 126.127663 203157.203125 143.118057 504186.25 168.174515 16954762.0 181.178375 665720.3125 185.199524 139337.953125 210.185242 1629282.125 227.164688 681779.125 227.174255 590953.25 227.211517 121617712.0 227.247726 646517.3125 227.258835 791921.6875 227.270126 231479.546875 235.818207 157989.984375 END IONS BEGIN IONS TITLE=CCMSLIB00016356307 PEPMASS=172.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCO INCHI=InChI=1S/C10H21NO/c1-2-3-4-5-6-8-11-9-7-10-12/h3-4,11-12H,2,5-10H2,1H3/b4-3- INCHIAUX=VMDJMWMKVBSCTF-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:396 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356307 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356307 SCANS=13280 50.103119 163897.703125 55.055111 12439520.0 55.057831 397208.65625 56.099789 188110.296875 58.063541 191722.578125 58.065979 2850581.0 60.353291 184130.75 69.067223 330839.15625 69.070633 4272186.0 70.065804 1333971.25 72.08152 1301767.125 76.072197 448734.9375 76.076401 6171565.5 84.081444 2514743.75 88.07074 418074.375 88.076241 10589244.0 90.639832 202649.515625 92.54995 446964.03125 92.555847 251726.390625 95.086037 1187653.875 97.095642 433635.75 97.101677 7570065.5 102.091347 364564.46875 112.11219 1032185.6875 113.285172 210179.9375 114.127777 896176.5625 126.127808 9564269.0 126.137169 444201.15625 128.143356 2109635.25 130.123367 363909.21875 132.039688 231437.59375 142.158432 316390.96875 154.158905 22246156.0 154.172058 395779.375 170.15361 407138.90625 172.112534 464480.90625 172.121246 499793.0625 172.130035 1047615.625 172.138596 3176601.75 172.144882 2907590.25 172.169434 458568640.0 172.194031 2170401.75 172.200317 3489921.5 172.208984 1049046.5 172.217957 602735.1875 172.235321 484011.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016356308 PEPMASS=172.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCO INCHI=InChI=1S/C10H21NO/c1-2-3-4-5-6-8-11-9-7-10-12/h3-4,11-12H,2,5-10H2,1H3/b4-3- INCHIAUX=VMDJMWMKVBSCTF-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356308 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356308 SCANS=13281 53.039631 137133.828125 54.250721 132765.125 55.05513 6562865.0 58.065979 1423772.375 60.60582 130862.921875 64.945877 149261.984375 65.81942 150532.890625 66.180977 131987.984375 69.067261 165199.65625 69.070686 2141759.25 70.065826 733932.5 71.325737 136396.90625 72.081337 626944.375 76.076424 3143841.5 84.08139 1301926.5 88.076302 5081575.5 92.552109 1265600.625 95.085831 491710.375 97.101639 3834830.5 112.112427 527136.625 114.128197 453989.46875 126.127762 4074125.75 128.143204 1492122.75 130.123322 191552.453125 142.15889 312968.0625 154.158905 12464563.0 170.153839 230003.890625 171.078568 243652.921875 172.130157 610656.9375 172.138641 2127829.25 172.144791 1610022.5 172.169464 275786592.0 172.193924 1398671.625 172.200256 1944076.75 172.209152 697954.1875 172.217728 386247.125 172.234543 275408.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356309 PEPMASS=185.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCN INCHI=InChI=1S/C11H24N2/c1-2-3-4-5-7-10-13-11-8-6-9-12/h3-4,13H,2,5-12H2,1H3/b4-3- INCHIAUX=QZXOXUXGCWRKNM-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1163 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356309 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356309 SCANS=13282 51.525551 17230.017578 54.63842 18881.628906 55.055149 41271.308594 65.519707 16217.44043 70.066277 23105.394531 72.081551 5166760.0 84.081306 214692.6875 92.552887 77697.242188 97.101868 77327.578125 114.128036 2583520.5 126.072647 20906.839844 130.706299 21018.791016 168.144989 39985.078125 168.174591 6855605.0 185.201172 3056286.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356310 PEPMASS=185.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNCCCCN INCHI=InChI=1S/C11H24N2/c1-2-3-4-5-7-10-13-11-8-6-9-12/h3-4,13H,2,5-12H2,1H3/b4-3- INCHIAUX=QZXOXUXGCWRKNM-ARJAWSKDSA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356310 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356310 SCANS=13283 55.055061 182377.140625 57.39035 23588.072266 59.7341 26126.4375 69.07077 32575.78125 70.065918 125709.09375 72.063858 29865.152344 72.073227 129227.632812 72.081512 15701423.0 72.092346 60785.976562 84.081329 1053834.25 92.551903 166341.953125 97.101517 57960.265625 114.127922 318039.0625 163.179413 33682.554688 168.144806 182669.109375 168.151611 128667.023438 168.174515 23961984.0 168.203995 151515.5625 185.201065 2578419.0 185.225372 45205.582031 END IONS BEGIN IONS TITLE=CCMSLIB00016356311 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC/C=C\CC)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-3-5-6-7-8-9-14-12(13(15)16)11-17-10-4-2/h4-6,12,14H,2-3,7-11H2,1H3,(H,15,16)/b6-5-/t12-/m0/s1 INCHIAUX=CJIQHQJXXUMMDJ-FJOGCWAESA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356311 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356311 SCANS=13284 50.24865 38758.691406 55.055149 80042.25 62.39954 37625.921875 65.961578 40127.984375 73.00293 59133.480469 73.011368 12189273.0 75.781532 40279.527344 86.367538 49958.976562 86.990433 103655.054688 92.548103 127025.726562 92.554543 200953.3125 95.085869 80431.328125 96.081207 209344.8125 97.101669 138689.515625 99.026878 211621.6875 112.112442 95060.875 114.127937 1869709.375 114.135979 102774.867188 126.127968 174981.5625 128.071091 50301.925781 130.086334 44471.789062 142.086243 76026.25 145.031662 26530346.0 145.050446 186746.515625 145.055588 169951.953125 154.780777 49542.257812 170.099335 517450.25 170.114182 64710.359375 172.114792 175476.59375 184.133316 383356.59375 212.146423 61264.953125 212.164291 185390.875 216.104523 492067.375 228.863403 53246.625 233.57486 47625.875 258.123596 116953.171875 258.151489 4855568.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356312 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC/C=C\CC)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-3-5-6-7-8-9-14-12(13(15)16)11-17-10-4-2/h4-6,12,14H,2-3,7-11H2,1H3,(H,15,16)/b6-5-/t12-/m0/s1 INCHIAUX=CJIQHQJXXUMMDJ-FJOGCWAESA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356312 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356312 SCANS=13285 51.738781 47635.175781 52.257809 42115.785156 54.114349 50253.324219 55.05508 152559.140625 58.407688 48709.148438 58.995899 88321.742188 62.78191 52150.851562 69.070641 66901.546875 70.06591 128353.453125 72.998238 58732.660156 73.0028 228304.09375 73.011383 32493120.0 73.014488 675217.6875 73.017899 196252.546875 73.019547 157231.078125 73.029297 78115.726562 75.910469 44756.78125 84.045013 71022.90625 84.081734 58532.789062 86.990547 259721.25 90.037613 55304.726562 92.549103 226270.015625 92.555344 123455.164062 95.060837 862448.25 95.085831 264477.625 96.081253 599248.4375 97.101807 318271.8125 99.026772 384520.59375 101.04232 89658.273438 102.055443 123877.679688 104.007942 161550.578125 110.096878 113650.351562 112.112503 369076.65625 114.127983 4324345.0 119.604607 56449.488281 124.111763 87492.523438 126.127693 989545.75 128.070831 111094.773438 133.034134 2016624.125 133.044159 113277.460938 134.027023 177633.328125 138.126923 66358.679688 142.086227 218106.296875 143.037033 66892.71875 144.987259 89003.789062 145.001297 143785.03125 145.007904 501001.0 145.012711 331972.0625 145.031815 66672784.0 145.050934 352290.15625 145.055542 450257.875 145.062378 183243.53125 166.37944 65284.945312 170.099579 1325557.625 170.11557 96513.914062 172.115433 467686.46875 172.128738 91272.453125 174.05899 106454.976562 184.133026 1015456.4375 212.146118 166790.0625 216.105164 1261356.875 231.201233 108787.960938 256.138275 155591.046875 258.152802 17347560.0 258.198334 119107.03125 258.210022 228215.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356313 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_cis-4-heptenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCCC/C=C\CC)C(=O)O INCHI=InChI=1S/C13H23NO2S/c1-3-5-6-7-8-9-14-12(13(15)16)11-17-10-4-2/h4-6,12,14H,2-3,7-11H2,1H3,(H,15,16)/b6-5-/t12-/m0/s1 INCHIAUX=CJIQHQJXXUMMDJ-FJOGCWAESA-N PUBMED=cis-4-heptenal_Amine_batch5_P5_C12.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356313 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356313 SCANS=13286 51.337688 6435.562012 55.055031 14658.336914 58.995899 10225.926758 60.635422 7497.922363 68.07795 8021.752441 69.070534 8163.569336 72.596733 8723.574219 73.002953 17743.916016 73.011398 3353990.25 73.014519 62518.539062 73.029037 13278.808594 81.199577 8499.756836 84.045067 14401.9375 86.99041 23413.710938 88.022102 8315.879883 91.651772 8106.907715 92.549683 21069.796875 92.555542 15690.262695 95.085922 15469.605469 96.081253 64521.941406 97.101761 31005.822266 99.026772 43651.027344 102.055458 12909.414062 110.096611 10328.251953 112.11261 24647.175781 113.180206 9928.989258 114.127983 478035.59375 124.111702 10915.802734 126.127838 41253.765625 128.070938 11471.792969 142.086029 29206.142578 145.007767 54294.949219 145.012604 33948.875 145.031723 7071634.0 145.050583 48167.199219 145.05545 48138.816406 149.041702 8597.125977 160.49292 12293.926758 170.099701 139402.109375 170.115875 11626.43457 172.115265 32710.304688 184.133148 108982.320312 212.146561 19326.322266 216.105148 133993.28125 258.113983 45847.09375 258.151978 1235864.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356314 PEPMASS=366.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_heptanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-18-17-20-15-14(16(25)21-17)19-10-22(15)13-8-11(24)12(9-23)26-13/h10-13,23-24H,2-9H2,1H3,(H2,18,20,21,25)/t11-,12+,13+/m0/s1 INCHIAUX=QEYDDCHQHKDWHA-YNEHKIRRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356314 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356314 SCANS=13287 50.067871 3067.092529 55.055141 4545.422363 57.070648 19061.751953 59.061169 2994.240723 62.54031 19984.001953 69.033974 4667.32959 69.070503 13688.43457 71.049744 6625.627441 71.086143 3726.82373 73.028992 10768.335938 73.882462 3688.860107 74.511543 3043.579102 75.525291 2781.338379 81.033791 5061.536621 83.085968 13270.34082 85.101547 3744.104004 92.550438 9698.433594 97.101562 17669.5625 99.044373 38607.625 107.049606 4514.084961 110.035744 10387.65332 111.116959 8257.651367 116.143623 23841.378906 117.054787 104793.117188 122.071281 38770.40625 124.086899 19815.261719 125.132332 4636.257812 128.045395 11276.749023 128.117905 13195.571289 130.068405 7601.858887 135.030823 14388.146484 136.039032 37295.414062 136.061432 21321.283203 137.045578 12983.268555 148.039093 114763.765625 150.054413 4401.794434 151.049469 7116.319336 152.056473 441513.3125 152.069244 9126.478516 153.040604 50851.300781 154.05043 23358.716797 160.042374 27555.978516 162.054504 10469.954102 164.056213 3850.28833 166.049637 169153.375 166.063965 7532.146484 182.085205 4033.816162 206.153198 30357.273438 208.168289 3427.938477 216.138199 5308.083008 232.112411 3804.831299 232.133347 20425.09375 234.15213 15575.674805 234.170868 644970.875 248.267914 4136.767578 250.066879 5107.061035 250.11171 57732.832031 250.12265 44998.691406 250.165833 8862432.0 250.207565 51496.015625 250.219925 58377.410156 250.235428 23885.863281 250.250824 11312.610352 250.280838 8056.745605 251.149704 109309.992188 252.086929 5820.125488 255.040176 4632.494629 260.164642 8282.026367 269.142944 22027.658203 323.253174 5637.430664 330.242218 92033.226562 348.252472 121509.132812 349.085052 9975.607422 361.077026 4360.45459 366.212646 158794.984375 366.262512 131438.515625 366.30191 3488.713379 END IONS BEGIN IONS TITLE=CCMSLIB00016356315 PEPMASS=366.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_heptanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-18-17-20-15-14(16(25)21-17)19-10-22(15)13-8-11(24)12(9-23)26-13/h10-13,23-24H,2-9H2,1H3,(H2,18,20,21,25)/t11-,12+,13+/m0/s1 INCHIAUX=QEYDDCHQHKDWHA-YNEHKIRRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356315 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356315 SCANS=13288 57.07085 52632.390625 61.347832 28719.724609 62.540249 142408.125 69.03405 27632.951172 71.049606 21422.806641 71.06337 23219.193359 73.028923 86278.28125 92.548203 36147.171875 92.554199 59996.058594 99.044487 193710.921875 110.035591 59389.757812 117.054771 766263.75 128.045242 62220.144531 135.029526 141100.1875 137.045395 53620.578125 151.049637 43423.757812 152.056442 2463392.0 153.040726 255617.390625 164.055939 30803.566406 173.784851 31072.695312 183.643112 26558.363281 225.981094 26284.431641 232.663589 30103.943359 233.137192 51227.757812 234.172455 25413.599609 250.049347 62232.71875 250.095673 174038.4375 250.112183 421185.625 250.165802 64463068.0 250.207504 272072.3125 250.220459 463764.46875 250.266113 74876.539062 250.295715 37341.234375 251.149536 532185.1875 251.172989 28951.933594 257.673767 27948.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016356316 PEPMASS=366.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_heptanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-18-17-20-15-14(16(25)21-17)19-10-22(15)13-8-11(24)12(9-23)26-13/h10-13,23-24H,2-9H2,1H3,(H2,18,20,21,25)/t11-,12+,13+/m0/s1 INCHIAUX=QEYDDCHQHKDWHA-YNEHKIRRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356316 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356316 SCANS=13289 53.572231 8870.072266 55.055191 71941.5 55.257751 9082.383789 57.070801 88487.09375 58.54187 22716.849609 61.534222 8681.114258 69.070587 354136.53125 71.08625 83550.507812 73.028893 12623.415039 81.070129 10908.168945 83.021919 8833.318359 83.081146 17625.236328 83.086067 343834.5 84.258926 9496.037109 85.028557 9014.912109 85.101624 33678.910156 90.642311 9043.826172 92.552002 61409.1875 95.08593 10875.055664 97.095306 19937.525391 97.10157 400175.09375 109.100708 16428.978516 109.247459 8597.125977 111.117058 225208.375 115.03933 12549.112305 119.036407 11298.707031 119.049141 11445.799805 120.044167 14843.317383 122.059708 23704.277344 122.071114 28000.84375 124.086983 44259.261719 125.132423 84056.773438 133.049637 12976.693359 134.059906 16020.395508 136.039154 810649.1875 136.061371 181330.921875 137.059113 60911.238281 138.054688 14017.555664 139.147903 21798.986328 146.060028 11285.681641 148.039062 2913191.25 149.070419 9674.130859 150.055069 49909.042969 154.036758 22163.677734 154.049652 553908.6875 160.076111 13530.638672 162.054642 139803.984375 166.049637 3742049.0 166.080017 22277.857422 166.086594 42028.652344 176.07019 12870.27832 180.065109 26881.722656 198.090836 22482.763672 206.154144 20498.679688 213.196198 26341.162109 214.122833 10895.634766 216.138489 92184.8125 218.117325 28297.007812 232.13298 325219.5625 232.15181 6343.661621 234.151505 251886.109375 234.170837 9145119.0 234.220047 54274.375 241.143585 10488.90332 246.14859 48259.132812 250.14389 23418.490234 252.159027 23243.769531 260.164154 219631.59375 264.158722 19743.248047 269.142578 85343.585938 274.180023 25235.216797 276.181244 11661.611328 302.249908 10620.921875 312.231262 68428.625 330.242035 1861049.5 338.920624 10321.915039 341.076996 13391.930664 348.252563 2602699.25 362.585815 9751.445312 365.255127 12508.509766 366.21286 2044656.875 366.262909 2432331.0 366.297394 99284.578125 367.253723 16233.517578 END IONS BEGIN IONS TITLE=CCMSLIB00016356317 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-6-10-15-13-11(14(17)18)8-7-9-12(13)16/h7-9,15-16H,2-6,10H2,1H3,(H,17,18) INCHIAUX=BKJGHANWPBBHCT-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:547 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356317 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356317 SCANS=13290 51.33823 94217.640625 54.033821 180988.9375 55.053009 104137.835938 55.055199 447983.75 56.593399 86279.59375 57.068062 265709.84375 57.070728 4436104.0 57.073509 257328.046875 58.536121 371028.15625 59.119301 81948.382812 59.685471 88704.921875 63.038929 216481.859375 69.034447 96438.734375 69.070587 172437.234375 80.050194 198880.765625 83.085953 180263.671875 92.55217 429508.0 97.101334 257318.4375 108.044853 262694.875 110.060257 985386.3125 119.04892 139030.328125 120.045097 122087.945312 122.060066 5668721.0 124.075684 306343.46875 124.08728 121807.984375 131.048767 205823.078125 133.064545 227467.40625 134.059891 9179258.0 135.031738 184355.671875 136.039139 47575096.0 136.06041 335340.875 136.075195 451341.65625 137.059372 498530.21875 138.054764 1624889.625 143.04921 199230.875 145.064636 215156.046875 146.059875 4123140.0 147.0439 218031.9375 148.03952 161714.515625 148.075073 619986.375 150.04245 154568.0 150.054779 7018669.5 150.06723 209932.515625 153.041687 204105.9375 154.049667 7497231.0 154.059052 154771.1875 157.064774 418153.375 159.067001 730949.25 160.07547 3422608.25 161.059296 472801.1875 162.054855 448931.875 163.062454 408846.1875 164.069992 574806.6875 171.116425 122571.648438 172.07579 170816.59375 173.082657 128004.742188 174.091537 571865.3125 178.086075 460627.0625 188.143082 282067.65625 189.126312 223567.015625 190.122543 140439.296875 199.111679 500081.78125 204.137482 1342266.0 206.153564 1164122.875 208.168701 404371.0 216.095184 569894.8125 216.137985 92833464.0 216.171143 494403.46875 216.181442 699275.1875 217.121841 725936.875 226.08165 121386.953125 234.072372 209025.578125 234.084763 443581.96875 234.099594 1089388.5 234.109238 868460.6875 234.148468 179563856.0 234.186142 1069812.5 234.197464 1315695.125 234.211243 461283.65625 234.450714 129360.234375 252.10437 644592.0 252.158936 117312432.0 252.201126 878440.3125 252.214828 834502.4375 252.227905 468651.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016356318 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-6-10-15-13-11(14(17)18)8-7-9-12(13)16/h7-9,15-16H,2-6,10H2,1H3,(H,17,18) INCHIAUX=BKJGHANWPBBHCT-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356318 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356318 SCANS=13291 55.055241 610788.0 56.648769 177927.8125 57.06805 343109.09375 57.070728 5788172.5 57.83363 191468.578125 58.536369 489236.125 63.03875 419859.125 80.050133 372535.0625 83.086487 318489.0 92.548233 410054.15625 92.554207 667394.875 103.59523 203713.703125 109.053001 349796.4375 110.060379 792367.875 122.060158 7170212.0 122.068939 405624.9375 124.075897 356432.21875 132.04686 241916.96875 132.080139 300299.78125 134.059982 12275399.0 136.039185 63954524.0 136.075302 589566.3125 138.054871 2070608.375 143.259949 212857.109375 145.064835 324212.78125 146.059906 5859103.5 147.043869 400084.96875 148.075531 690537.8125 150.054871 10176202.0 150.067184 281946.90625 153.042435 294505.40625 154.036987 498535.90625 154.049683 9825282.0 157.064194 349282.8125 159.067566 1126788.125 160.075592 5374810.5 161.059372 609483.625 162.054794 732144.875 163.062317 480136.53125 164.070618 775117.125 173.083511 515289.8125 174.091354 781786.9375 178.08699 369113.375 187.098267 256397.515625 199.111816 517976.53125 204.137177 1731849.25 206.153488 1423569.375 208.168106 304377.46875 216.095367 985106.1875 216.138062 126539280.0 216.194641 381618.1875 217.122543 1249155.25 234.086014 531837.4375 234.100082 1835416.375 234.10965 1650622.5 234.148544 232113200.0 234.187714 996550.4375 234.197617 1436217.875 242.209885 245662.953125 252.104843 1210623.0 252.159042 161109808.0 252.20134 711179.5 252.213852 901570.375 END IONS BEGIN IONS TITLE=CCMSLIB00016356319 PEPMASS=270.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1c(C(=O)O)[nH]c(=O)[nH]c1=O INCHI=InChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-13-8-9(11(17)18)14-12(19)15-10(8)16/h13H,2-7H2,1H3,(H,17,18)(H2,14,15,16,19) INCHIAUX=OAFBVCHKKPBNQE-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356319 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356319 SCANS=13292 54.413799 24063.660156 55.075489 32172.113281 59.061081 73255.382812 62.548168 28715.386719 67.535606 27227.222656 73.027733 35445.304688 81.045357 354973.5 82.043388 28151.035156 82.048737 119623.578125 83.060913 98098.421875 84.064194 43059.203125 85.065567 37663.433594 91.944023 34657.972656 92.547577 30849.474609 92.552742 110947.664062 93.045227 39984.949219 94.048309 31606.513672 94.772369 31341.433594 101.042397 108293.203125 102.046227 61025.59375 107.060608 97682.804688 108.063957 83243.414062 110.071533 485188.3125 111.068314 49578.835938 111.075058 322077.90625 116.107292 27734.871094 117.037071 99980.5625 118.04023 76443.796875 119.052559 63480.246094 120.055496 33496.027344 122.061981 39266.933594 122.071342 2882786.0 123.06839 210343.5625 123.074966 2220564.25 124.068413 71798.046875 124.086983 11801505.0 124.111282 44597.625 125.090683 9446270.0 125.108963 43806.367188 146.063217 72402.539062 147.067734 39214.3125 148.078735 247785.421875 149.082413 258088.765625 151.097626 92112.007812 152.100922 54295.515625 153.113449 133837.671875 154.043411 63104.898438 154.116867 118499.460938 155.045898 99432.992188 156.058868 67713.890625 160.068756 24018.232422 160.078873 1475690.5 160.092377 74191.273438 161.064011 33481.71875 161.066681 52150.019531 161.082306 1603906.0 180.132416 51842.097656 184.070435 27520.751953 212.092407 34121.855469 241.117218 46006.882812 270.085724 116143.929688 270.145416 18982664.0 271.158051 76250.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016356320 PEPMASS=270.146 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-aminoorotic _heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1c(C(=O)O)[nH]c(=O)[nH]c1=O INCHI=InChI=1S/C12H19N3O4/c1-2-3-4-5-6-7-13-8-9(11(17)18)14-12(19)15-10(8)16/h13H,2-7H2,1H3,(H,17,18)(H2,14,15,16,19) INCHIAUX=OAFBVCHKKPBNQE-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356320 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356320 SCANS=13293 50.595711 7868.418457 54.034882 8855.412109 55.3675 8490.177734 57.034389 9583.704102 59.061199 35993.636719 61.14254 8786.469727 66.034554 10678.055664 67.535393 12425.600586 71.215919 11184.794922 72.08139 21006.873047 81.045319 245507.0 81.049797 16627.183594 82.043404 19156.011719 82.048691 99992.101562 83.060959 49216.851562 85.065033 10234.086914 92.551666 17719.71875 93.04509 17930.050781 94.048264 9552.50293 101.042191 57647.917969 101.421066 9410.166992 102.045799 21427.0625 107.060654 30217.892578 108.06385 30957.308594 110.071472 231985.15625 111.068253 25658.001953 111.074959 145231.671875 113.173241 12047.250977 116.107597 18174.523438 117.036919 19151.509766 118.040154 24907.527344 119.052628 24491.066406 119.981728 11617.787109 120.055946 16778.140625 122.064507 31400.695312 122.071373 1738632.25 123.06826 89143.546875 123.074707 1263308.5 124.063118 15152.916016 124.06839 46111.890625 124.08699 6384967.0 125.070862 29999.185547 125.090668 5219046.0 131.052948 17247.347656 132.05632 15621.30957 135.053711 14176.235352 136.053589 59070.429688 136.06163 3042558.5 136.086395 59594.0625 137.066055 921486.3125 137.08226 63709.46875 138.061111 153326.234375 138.068817 282897.09375 146.063324 48415.714844 147.066406 32152.255859 148.07869 173978.375 149.082565 160285.03125 150.103088 15135.12793 151.097672 388467.5625 151.109985 11824.595703 152.102142 47163.472656 153.076233 9665.344727 153.113312 99576.703125 154.043533 55165.679688 154.117645 51422.253906 155.046326 37098.113281 156.058685 22530.648438 160.06813 16749.863281 160.078796 829564.25 161.082306 787958.875 167.104996 28168.519531 168.059494 13437.25 172.035049 19047.033203 180.112289 13213.72168 180.132111 12397.296875 202.918167 11847.53125 206.129578 11374.825195 212.09375 32257.455078 237.169937 35031.25 241.119949 23079.964844 269.14267 333931.1875 270.0849 18766.451172 270.109039 814939.0 270.145355 5423613.0 270.192108 22089.873047 270.206268 35370.21875 270.651703 32193.632812 END IONS BEGIN IONS TITLE=CCMSLIB00016356321 PEPMASS=234.171 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C12H19N5/c1-2-3-4-5-6-7-13-11-10-12(15-8-14-10)17-9-16-11/h8-9H,2-7H2,1H3,(H2,13,14,15,16,17) INCHIAUX=RFAKCUPOIRSCHZ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:371 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356321 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356321 SCANS=13294 54.18959 37098.777344 56.88438 35246.328125 57.07074 484403.84375 58.354671 37616.382812 58.541809 224722.3125 66.969681 43664.222656 71.370193 39355.757812 80.519119 40189.339844 92.550697 59254.492188 94.041191 49119.144531 116.144012 52341.351562 119.035767 112297.5625 122.060188 117093.710938 135.045685 52892.726562 135.054474 97165.757812 136.040283 82556.226562 136.061615 11221668.0 137.045273 85972.210938 149.069778 51705.730469 188.146988 225899.1875 194.657867 47709.160156 216.138321 424282.75 219.161087 222521.15625 232.442261 66451.328125 234.121338 609325.5 234.131927 209007.90625 234.170837 91787368.0 234.219864 556210.4375 234.234299 238221.09375 234.261093 79179.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016356322 PEPMASS=366.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_heptanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(25)13(24)11(8-23)26-17/h9-11,13-14,17,23-25H,2-8H2,1H3,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=UHSFCWMNLNIXHU-LSCFUAHRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1286 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356322 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356322 SCANS=13295 50.067871 3067.092529 55.055141 4545.422363 57.070648 19061.751953 59.061169 2994.240723 62.54031 19984.001953 69.033974 4667.32959 69.070503 13688.43457 71.049744 6625.627441 71.086143 3726.82373 73.028992 10768.335938 73.882462 3688.860107 74.511543 3043.579102 75.525291 2781.338379 81.033791 5061.536621 83.085968 13270.34082 85.101547 3744.104004 92.550438 9698.433594 97.101562 17669.5625 99.044373 38607.625 107.049606 4514.084961 110.035744 10387.65332 111.116959 8257.651367 116.143623 23841.378906 117.054787 104793.117188 122.071281 38770.40625 124.086899 19815.261719 125.132332 4636.257812 128.045395 11276.749023 128.117905 13195.571289 130.068405 7601.858887 135.030823 14388.146484 136.039032 37295.414062 136.061432 21321.283203 137.045578 12983.268555 148.039093 114763.765625 150.054413 4401.794434 151.049469 7116.319336 152.056473 441513.3125 152.069244 9126.478516 153.040604 50851.300781 154.05043 23358.716797 160.042374 27555.978516 162.054504 10469.954102 164.056213 3850.28833 166.049637 169153.375 166.063965 7532.146484 182.085205 4033.816162 206.153198 30357.273438 208.168289 3427.938477 216.138199 5308.083008 232.112411 3804.831299 232.133347 20425.09375 234.15213 15575.674805 234.170868 644970.875 248.267914 4136.767578 250.066879 5107.061035 250.11171 57732.832031 250.12265 44998.691406 250.165833 8862432.0 250.207565 51496.015625 250.219925 58377.410156 250.235428 23885.863281 250.250824 11312.610352 250.280838 8056.745605 251.149704 109309.992188 252.086929 5820.125488 255.040176 4632.494629 260.164642 8282.026367 269.142944 22027.658203 323.253174 5637.430664 330.242218 92033.226562 348.252472 121509.132812 349.085052 9975.607422 361.077026 4360.45459 366.212646 158794.984375 366.262512 131438.515625 366.30191 3488.713379 END IONS BEGIN IONS TITLE=CCMSLIB00016356323 PEPMASS=366.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_heptanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(25)13(24)11(8-23)26-17/h9-11,13-14,17,23-25H,2-8H2,1H3,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=UHSFCWMNLNIXHU-LSCFUAHRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:805 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356323 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356323 SCANS=13296 57.07085 52632.390625 61.347832 28719.724609 62.540249 142408.125 69.03405 27632.951172 71.049606 21422.806641 71.06337 23219.193359 73.028923 86278.28125 92.548203 36147.171875 92.554199 59996.058594 99.044487 193710.921875 110.035591 59389.757812 117.054771 766263.75 128.045242 62220.144531 135.029526 141100.1875 137.045395 53620.578125 151.049637 43423.757812 152.056442 2463392.0 153.040726 255617.390625 164.055939 30803.566406 173.784851 31072.695312 183.643112 26558.363281 225.981094 26284.431641 232.663589 30103.943359 233.137192 51227.757812 234.172455 25413.599609 250.049347 62232.71875 250.095673 174038.4375 250.112183 421185.625 250.165802 64463068.0 250.207504 272072.3125 250.220459 463764.46875 250.266113 74876.539062 250.295715 37341.234375 251.149536 532185.1875 251.172989 28951.933594 257.673767 27948.732422 END IONS BEGIN IONS TITLE=CCMSLIB00016356324 PEPMASS=366.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_heptanal (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H27N5O4/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(25)13(24)11(8-23)26-17/h9-11,13-14,17,23-25H,2-8H2,1H3,(H,18,19,20)/t11-,13-,14-,17-/m1/s1 INCHIAUX=UHSFCWMNLNIXHU-LSCFUAHRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:380 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356324 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356324 SCANS=13297 53.572231 8870.072266 55.055191 71941.5 55.257751 9082.383789 57.070801 88487.09375 58.54187 22716.849609 61.534222 8681.114258 69.070587 354136.53125 71.08625 83550.507812 73.028893 12623.415039 81.070129 10908.168945 83.021919 8833.318359 83.081146 17625.236328 83.086067 343834.5 84.258926 9496.037109 85.028557 9014.912109 85.101624 33678.910156 90.642311 9043.826172 92.552002 61409.1875 95.08593 10875.055664 97.095306 19937.525391 97.10157 400175.09375 109.100708 16428.978516 109.247459 8597.125977 111.117058 225208.375 115.03933 12549.112305 119.036407 11298.707031 119.049141 11445.799805 120.044167 14843.317383 122.059708 23704.277344 122.071114 28000.84375 124.086983 44259.261719 125.132423 84056.773438 133.049637 12976.693359 134.059906 16020.395508 136.039154 810649.1875 136.061371 181330.921875 137.059113 60911.238281 138.054688 14017.555664 139.147903 21798.986328 146.060028 11285.681641 148.039062 2913191.25 149.070419 9674.130859 150.055069 49909.042969 154.036758 22163.677734 154.049652 553908.6875 160.076111 13530.638672 162.054642 139803.984375 166.049637 3742049.0 166.080017 22277.857422 166.086594 42028.652344 176.07019 12870.27832 180.065109 26881.722656 198.090836 22482.763672 206.154144 20498.679688 213.196198 26341.162109 214.122833 10895.634766 216.138489 92184.8125 218.117325 28297.007812 232.13298 325219.5625 232.15181 6343.661621 234.151505 251886.109375 234.170837 9145119.0 234.220047 54274.375 241.143585 10488.90332 246.14859 48259.132812 250.14389 23418.490234 252.159027 23243.769531 260.164154 219631.59375 264.158722 19743.248047 269.142578 85343.585938 274.180023 25235.216797 276.181244 11661.611328 302.249908 10620.921875 312.231262 68428.625 330.242035 1861049.5 338.920624 10321.915039 341.076996 13391.930664 348.252563 2602699.25 362.585815 9751.445312 365.255127 12508.509766 366.21286 2044656.875 366.262909 2432331.0 366.297394 99284.578125 367.253723 16233.517578 END IONS BEGIN IONS TITLE=CCMSLIB00016356325 PEPMASS=208.169 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C13H21NO/c1-2-3-4-5-6-11-14-12-7-9-13(15)10-8-12/h7-10,14-15H,2-6,11H2,1H3 INCHIAUX=YVMSBZRKASFYKL-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:326 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356325 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356325 SCANS=13298 50.984871 3224.41748 52.041679 7320.428223 57.070721 244493.328125 57.073582 9427.386719 57.074982 5198.865234 61.860649 3449.905762 65.733749 3448.456543 67.822777 3731.24292 70.13826 4249.53418 92.050117 15232.667969 92.553131 14901.473633 107.049454 9650.467773 109.052429 60946.011719 109.093529 10080.070312 110.044739 13922.134766 110.060287 2018536.125 111.044006 10367.819336 112.367767 4356.719727 122.059692 6982.996582 171.00621 4485.377441 179.171051 4855.969238 190.122925 5361.404297 208.136292 44007.921875 208.169312 3271595.25 208.202271 18574.945312 208.209961 23767.839844 END IONS BEGIN IONS TITLE=CCMSLIB00016356326 PEPMASS=208.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ccc(O)cc1 INCHI=InChI=1S/C13H21NO/c1-2-3-4-5-6-11-14-12-7-9-13(15)10-8-12/h7-10,14-15H,2-6,11H2,1H3 INCHIAUX=YVMSBZRKASFYKL-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1203 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356326 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356326 SCANS=13299 57.070492 7616.081055 59.061008 8383.719727 60.01445 1637.579834 70.065613 1669.768188 83.077873 6620.065918 91.054253 2167.119873 92.548119 3333.067871 92.553467 5264.431152 94.294983 1985.614136 94.642197 1779.731079 96.08091 3169.835693 99.108902 5425.728516 107.049332 1958.019531 108.072678 3587.523193 109.093872 3218.990479 110.060257 52159.503906 110.088623 8745.436523 113.49015 1779.953247 123.108887 15530.370117 135.043533 4601.751465 140.135162 126851.953125 140.14624 4441.049316 141.11911 3374.271973 142.150925 5304.095215 146.117294 7969.378418 148.103577 3230.903564 150.091446 2322.976074 150.11969 46713.691406 151.097687 4268.197266 164.134644 9994.046875 165.130264 17800.800781 177.101318 2463.266113 181.161545 334488.78125 182.145142 3080.136475 191.145798 14599.845703 208.131973 12675.896484 208.15329 27161.529297 208.170563 133808.078125 208.19989 2545.9375 213.75386 2408.574463 END IONS BEGIN IONS TITLE=CCMSLIB00016356327 PEPMASS=464.22 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_heptanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C23H33N3O5S/c1-4-5-6-7-8-13-24-16(14-9-11-15(27)12-10-14)19(28)25-17-20(29)26-18(22(30)31)23(2,3)32-21(17)26/h9-12,16-18,21,24,27H,4-8,13H2,1-3H3,(H,25,28)(H,30,31)/t16?,17-,18+,21-/m1/s1 INCHIAUX=FDLYMZWLYPTZKP-GKTUAVMOSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:392 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356327 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356327 SCANS=13300 51.580009 41441.472656 53.159988 6934.032715 57.068081 10995.202148 57.070709 183226.609375 62.721741 6732.797363 67.894363 8628.469727 68.014137 6684.770996 69.070541 9913.492188 70.065842 147375.203125 77.811974 7444.997559 86.006363 33877.863281 92.552513 43209.265625 94.065353 8668.260742 96.044693 50078.683594 97.76091 7096.91748 98.060242 10145.816406 99.729927 7364.913086 106.065247 15686.095703 107.049469 21735.476562 110.06015 9877.147461 111.092209 10170.515625 113.034523 9898.508789 113.083977 8995.422852 113.984581 21549.792969 114.001022 3653837.25 114.013847 19973.726562 114.01709 20875.460938 114.037178 53356.976562 114.055206 27952.626953 114.128052 27189.28125 116.070686 37023.335938 116.126534 38471.1875 116.129883 30039.154297 116.143532 5651194.0 116.157173 32478.017578 116.16053 40055.996094 118.065376 10784.508789 122.060158 74761.585938 122.07106 18409.736328 124.086937 59873.867188 128.053192 8607.597656 128.070709 22958.216797 130.158676 10928.43457 131.04924 8750.477539 131.162842 8323.233398 132.138489 10381.732422 134.036789 22124.119141 134.059937 398961.6875 135.043701 10724.055664 137.005402 166996.875 137.070892 67661.234375 137.94043 7505.936523 139.020996 41857.964844 139.085999 24859.816406 142.032196 10091.811523 142.049622 22651.755859 146.059738 20456.751953 148.111542 22770.689453 153.036423 18311.398438 155.080307 8189.630371 160.032181 4841.221191 160.042374 343766.625 160.055862 11419.706055 162.054733 130696.09375 163.020569 41631.632812 165.036438 14642.020508 165.065704 323829.21875 166.032623 9596.625977 167.081207 45752.398438 169.04184 11536.796875 174.054871 39094.316406 178.031998 79069.734375 180.047562 409861.90625 180.064667 23531.548828 181.043259 14547.317383 183.060486 14741.768555 183.07637 46242.703125 185.091797 27989.589844 187.053864 16946.136719 189.06546 12158.673828 190.033005 8321.512695 190.04953 175433.0625 191.015793 22197.480469 192.047714 16073.40332 193.060547 198361.28125 194.026703 15603.688477 199.052719 8737.259766 202.084213 9272.124023 202.159317 45486.695312 204.174316 122574.976562 206.027115 83405.976562 208.042389 1014482.8125 209.037964 21721.732422 211.053818 23416.169922 211.070969 490103.5 215.047607 49112.375 215.749161 8561.140625 216.10141 66626.210938 218.189987 33440.277344 219.193024 9716.928711 220.096909 13545.289062 220.16922 994295.4375 220.214951 10357.882812 222.045868 22242.755859 222.185089 27614.992188 227.047974 29013.949219 234.021591 237470.484375 234.148911 12782.680664 247.090729 11875.939453 249.10524 19185.845703 252.031677 20711.435547 252.161087 15599.914062 255.042984 58758.808594 264.15921 31599.755859 269.143219 31644.667969 275.084167 100033.625 277.099243 65531.902344 303.077362 48400.902344 305.094971 97631.125 321.089844 179426.53125 331.07489 21820.052734 343.248352 203659.78125 343.2883 15106.02832 349.084534 305576.0 446.362 23492.417969 464.220703 913632.625 464.289307 21502.277344 464.362 67364.398438 END IONS BEGIN IONS TITLE=CCMSLIB00016356328 PEPMASS=464.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_heptanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C23H33N3O5S/c1-4-5-6-7-8-13-24-16(14-9-11-15(27)12-10-14)19(28)25-17-20(29)26-18(22(30)31)23(2,3)32-21(17)26/h9-12,16-18,21,24,27H,4-8,13H2,1-3H3,(H,25,28)(H,30,31)/t16?,17-,18+,21-/m1/s1 INCHIAUX=FDLYMZWLYPTZKP-GKTUAVMOSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:631 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356328 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356328 SCANS=13301 51.577808 95216.921875 51.57999 264865.3125 57.06802 69307.453125 57.070721 1083201.75 57.730808 49519.214844 67.946198 55316.339844 70.029449 56260.628906 70.065826 832104.375 86.006363 236316.671875 92.55056 213569.46875 96.044861 293617.84375 99.044083 104584.375 107.049492 126374.945312 114.001022 19814452.0 114.037354 441725.03125 114.055023 158221.921875 114.128448 85196.585938 116.070908 175849.453125 116.126587 213534.21875 116.143532 31828112.0 116.15715 163265.765625 116.160652 262409.1875 122.060043 393941.9375 128.070602 115243.15625 134.036804 132664.796875 134.059921 2512120.75 135.043823 101344.304688 137.005386 966064.75 137.07077 416791.5 138.054596 61239.390625 139.021027 327740.625 139.086517 115699.28125 142.049835 134294.671875 146.059982 83822.507812 146.155243 52335.042969 148.075531 61864.785156 153.036865 90409.609375 160.042343 1971072.625 162.054626 774168.0 163.021317 320582.75 165.036545 98343.8125 165.065689 1810143.0 166.032196 89838.484375 167.081406 228761.875 169.042679 77374.015625 173.175049 55611.183594 174.05545 97660.648438 174.09166 65779.398438 178.031738 520458.15625 180.047394 2362347.25 183.076263 269777.125 185.092392 184093.953125 187.053162 81226.664062 189.066422 81866.304688 189.407059 60950.425781 190.033112 74407.679688 190.049667 851419.5 191.016373 136469.859375 193.060516 1086018.75 194.026535 145390.296875 197.037979 60671.003906 198.180054 64543.980469 206.026459 350266.65625 208.026413 51468.636719 208.042358 5714011.5 209.03804 139013.40625 211.053192 143436.8125 211.070892 2605406.25 215.048309 205559.171875 216.101608 431867.5625 220.147018 139843.625 220.153412 84667.640625 220.16925 5083130.5 222.045624 208163.125 227.048157 179729.421875 234.021515 1153179.375 237.03215 64252.015625 243.113235 58949.804688 247.0896 64833.632812 252.032776 107859.71875 255.043411 252339.21875 275.084473 515277.53125 277.099701 317839.53125 286.04425 54318.894531 303.078003 270032.96875 305.094452 655072.8125 321.089935 957405.5 349.049286 44541.890625 349.084503 2056258.875 464.220764 5253691.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356329 PEPMASS=464.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_heptanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C23H33N3O5S/c1-4-5-6-7-8-13-24-16(14-9-11-15(27)12-10-14)19(28)25-17-20(29)26-18(22(30)31)23(2,3)32-21(17)26/h9-12,16-18,21,24,27H,4-8,13H2,1-3H3,(H,25,28)(H,30,31)/t16?,17-,18+,21-/m1/s1 INCHIAUX=FDLYMZWLYPTZKP-GKTUAVMOSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356329 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356329 SCANS=13302 51.579979 222194.09375 55.26144 23808.703125 57.068031 44734.027344 57.07069 712359.9375 58.99593 30719.396484 70.029221 36639.605469 70.065849 598569.1875 71.847313 29191.550781 86.006233 153659.125 92.551987 121258.59375 96.044609 166926.578125 99.044548 45901.351562 100.660606 32421.058594 102.633888 30665.416016 102.853127 31892.998047 107.049377 93884.296875 110.060387 55219.878906 111.092407 28585.929688 113.984497 72062.578125 114.000999 13177943.0 114.007133 243498.921875 114.013741 76289.039062 114.017059 65994.617188 114.037247 233634.25 114.055099 109155.257812 116.070686 79512.796875 116.121696 55406.246094 116.126503 139085.015625 116.129829 105722.929688 116.143517 22029302.0 116.156898 122274.0625 116.16053 152588.15625 120.043777 35799.847656 122.059792 224609.40625 128.070724 108452.507812 134.036713 82897.6875 134.059921 1505158.125 137.005356 608874.0625 137.070984 222405.421875 139.021164 184093.734375 139.086136 87727.851562 142.049606 114086.460938 146.059753 70870.734375 148.075394 80173.773438 153.036667 30681.410156 160.042404 1294682.125 160.055817 52259.863281 162.054672 418129.09375 163.020737 184763.0625 165.036621 72288.671875 165.065613 1238665.875 166.032654 46778.621094 167.08078 185977.0625 171.05954 30602.220703 174.055374 90247.96875 174.091217 41657.34375 178.03157 344654.6875 180.047424 1510260.25 183.059525 60852.765625 183.076035 144822.921875 183.148529 38464.328125 185.091675 78604.0 187.053223 85972.710938 190.033569 20586.337891 190.049591 696462.625 191.016159 100288.351562 193.060562 796333.5 194.026993 85200.9375 197.03772 57201.210938 206.027267 269748.0 207.035217 37372.609375 208.026825 54345.007812 208.042343 4162808.25 209.037781 67356.960938 211.053574 128822.015625 211.070862 2026673.5 215.047623 220378.328125 216.101944 239041.84375 220.097519 74202.882812 220.169205 3248710.75 222.045425 117411.15625 227.048233 114867.601562 234.021576 942209.0 252.033157 62848.597656 255.04216 203437.453125 260.072418 47946.039062 275.083984 365970.3125 277.100159 265317.59375 280.06308 40428.636719 303.07724 198686.0 305.094421 371603.59375 316.106049 38933.460938 321.032867 43796.972656 321.089661 677271.8125 331.074829 54851.871094 337.957245 34415.316406 349.084442 1309927.375 349.127594 40176.320312 464.220612 4162241.25 464.269409 81936.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016356330 PEPMASS=464.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_heptanal (known isomers: 0; isobaric peaks in run: 6) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C23H33N3O5S/c1-4-5-6-7-8-13-24-16(14-9-11-15(27)12-10-14)19(28)25-17-20(29)26-18(22(30)31)23(2,3)32-21(17)26/h9-12,16-18,21,24,27H,4-8,13H2,1-3H3,(H,25,28)(H,30,31)/t16?,17-,18+,21-/m1/s1 INCHIAUX=FDLYMZWLYPTZKP-GKTUAVMOSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:710 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356330 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356330 SCANS=13303 51.58004 55680.882812 57.068001 14505.732422 57.070709 188454.796875 58.996021 9295.157227 61.807961 8602.250977 69.069702 9741.810547 70.029533 8612.106445 70.065903 183363.109375 71.049828 8672.15918 74.002693 7958.637695 75.020844 8831.929688 83.245789 7666.934082 84.081192 12369.379883 86.006302 39664.078125 86.829559 9121.600586 92.548576 12572.014648 92.55365 18147.53125 96.044693 45168.390625 97.101387 8925.379883 99.044434 16395.449219 106.065376 11911.37207 107.049469 26621.529297 110.060081 17963.388672 113.034637 14302.800781 113.984711 25100.011719 114.001053 3601412.75 114.037041 56750.210938 114.055313 35764.210938 114.128128 27212.802734 116.071121 31032.875 116.126602 39821.585938 116.143562 5864020.5 116.157249 28695.806641 116.160652 50439.9375 119.049889 10247.964844 122.059914 66182.804688 128.070404 16287.852539 134.036407 26560.660156 134.059967 453300.5625 137.005463 167888.515625 137.070953 69135.53125 139.020874 52571.515625 139.086609 21478.599609 142.032166 13308.201172 142.050064 24498.419922 146.060074 26241.990234 148.075348 13835.503906 153.036621 14444.741211 160.042511 364590.3125 162.054611 142780.015625 163.020935 46527.761719 164.105484 9391.979492 165.036697 15494.272461 165.065781 343189.375 165.079788 13830.96875 166.032135 17508.279297 167.081375 46269.96875 174.055099 41473.367188 174.090637 9601.011719 178.031799 90466.5625 180.047562 410240.5625 181.04303 14737.139648 183.059464 17203.867188 183.076523 29710.177734 185.091522 29936.550781 187.05397 18150.740234 190.033569 7597.362305 190.049454 185441.171875 191.016205 31066.568359 193.060745 191103.625 194.026779 24084.408203 202.159454 35678.320312 204.174164 76639.492188 206.027008 89813.140625 207.035355 10571.088867 208.04248 1162545.375 209.038422 25254.400391 210.427231 8770.722656 211.053543 33512.386719 211.070969 512913.25 211.091629 17731.494141 215.048538 51884.425781 216.101761 66633.4375 220.150742 19769.728516 220.169235 958872.4375 220.191238 19834.824219 222.045868 42589.816406 227.048553 28872.007812 234.021622 264021.03125 237.032776 15728.43457 247.090179 13151.948242 249.104782 15242.814453 252.032272 14630.285156 255.043411 53679.867188 275.084045 100550.976562 277.100464 84938.617188 287.254822 8715.841797 303.078217 64016.210938 305.094727 118554.578125 321.089722 188749.828125 321.126312 13346.142578 331.075256 21493.939453 339.676514 9271.102539 349.052185 7410.80127 349.08493 379474.375 349.127594 23930.84375 464.220917 1156188.5 464.361389 12260.025391 468.14035 9937.760742 END IONS BEGIN IONS TITLE=CCMSLIB00016356331 PEPMASS=446.179 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H28N5O7P/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(29-17)8-28-30(25,26)27/h9-11,13-14,17,23-24H,2-8H2,1H3,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=BEMTXBHJHKJIIE-LSCFUAHRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356331 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356331 SCANS=13304 54.848888 4951.661621 56.06086 4405.623047 56.227112 4724.248535 56.481152 4859.81543 57.068611 5343.489746 57.070999 14678.374023 58.541512 36353.917969 62.950371 4644.686035 86.979927 5420.55127 90.976578 6058.594727 92.551361 30738.806641 97.022842 11516.008789 97.028793 184938.359375 100.318176 5525.787598 111.542183 5820.671875 119.035759 10240.410156 121.992928 6515.592285 135.054733 12021.916992 136.061615 402599.75 136.072281 7363.408691 136.076233 9374.643555 139.716644 5560.901855 148.075439 26045.332031 149.070099 9300.381836 159.96608 5567.864746 162.076065 13208.808594 162.090897 8153.661133 176.092484 6968.466797 230.153946 9454.551758 232.16951 200640.65625 232.187637 4324.945312 232.456177 7589.429688 234.066315 15569.130859 234.093857 20949.279297 234.107681 46503.746094 234.121262 116494.492188 234.132797 67092.273438 234.170868 17659322.0 234.209244 110637.078125 234.219467 116811.242188 234.262024 19422.351562 235.904099 10715.475586 244.17041 17180.142578 256.894684 6695.439941 262.179688 24299.494141 264.195496 22705.289062 276.18158 20129.689453 316.261322 13511.600586 329.270203 7739.24707 330.19046 22465.365234 347.282196 14970.72168 348.20224 73520.09375 366.213043 13141.950195 414.372986 97879.171875 428.175934 6857.199219 446.051788 12038.698242 446.179077 1833118.75 446.395569 92346.804688 450.673859 7636.709473 END IONS BEGIN IONS TITLE=CCMSLIB00016356332 PEPMASS=468.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C17H28N5O7P/c1-2-3-4-5-6-7-18-15-12-16(20-9-19-15)22(10-21-12)17-14(24)13(23)11(29-17)8-28-30(25,26)27/h9-11,13-14,17,23-24H,2-8H2,1H3,(H,18,19,20)(H2,25,26,27)/t11-,13-,14-,17-/m1/s1 INCHIAUX=BEMTXBHJHKJIIE-LSCFUAHRSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1509 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356332 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356332 SCANS=13305 51.568878 7445.762695 52.017719 96246.789062 70.799889 8606.499023 78.887787 8929.257812 79.813927 8347.044922 85.109123 8623.069336 88.86277 9315.451172 92.548363 31967.414062 92.554863 26412.003906 97.028732 76463.484375 99.496887 8541.177734 100.075577 8339.878906 106.064842 13974.685547 109.149384 9823.544922 119.010437 823764.5625 119.016373 9123.802734 120.966171 1149117.125 136.061676 37731.550781 137.020508 21398.558594 138.976547 25194.533203 142.397232 10697.328125 146.096146 90035.070312 150.727997 9932.847656 152.271332 8868.057617 160.042847 79605.398438 164.106781 791228.0625 164.127106 11366.237305 175.983994 33027.902344 204.174103 11744.904297 206.116806 19518.214844 209.128021 15637.429688 216.986755 40797.511719 234.110611 36731.332031 234.170883 1572799.125 234.997375 833805.9375 235.022034 20055.244141 240.017715 10474.182617 253.007416 25027.224609 256.096893 35788.910156 256.107758 22514.167969 256.15271 5060998.5 256.208344 40345.507812 274.163422 26552.490234 297.179443 29286.638672 330.192108 16696.597656 336.119385 16262.567383 348.20224 1524333.875 366.213593 93822.554688 370.185303 31846.792969 388.195618 79558.1875 397.311676 12133.569336 450.167084 15576.879883 468.161346 1964485.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356333 PEPMASS=448.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H33N3O4S/c1-4-5-6-7-11-14-24-16(15-12-9-8-10-13-15)19(27)25-17-20(28)26-18(22(29)30)23(2,3)31-21(17)26/h8-10,12-13,16-18,21,24H,4-7,11,14H2,1-3H3,(H,25,27)(H,29,30)/t16-,17-,18+,21-/m1/s1 INCHIAUX=NLXIIWYDMCRNPN-DCXXXQMHSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:357 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356333 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356333 SCANS=13306 51.04274 571106.1875 57.070641 1214134.5 58.807232 94673.015625 66.4235 92371.46875 70.065933 940285.625 74.006348 159602.265625 75.737579 97312.914062 79.055 311921.03125 86.00634 116754.203125 91.054764 1221369.0 92.55056 279146.15625 96.044678 231985.171875 99.044746 114242.054688 104.050011 177184.15625 106.065369 7872535.0 112.054031 195304.078125 114.001007 4228667.5 114.037491 737383.5625 114.055092 254616.4375 114.128021 263773.125 116.012527 100364.453125 116.070801 112744.476562 116.143517 21154056.0 118.058006 89544.25 118.06514 3491704.0 119.048927 140046.765625 120.080917 2655537.25 121.010513 634419.6875 122.060432 151479.609375 123.026833 179308.34375 128.052979 281384.03125 128.070572 358553.96875 130.065323 121390.703125 132.0811 294089.625 134.059479 110433.828125 137.041382 114156.34375 137.070862 549887.625 141.04953 163102.34375 142.368179 107300.664062 146.060059 1623551.375 147.025635 642361.3125 158.059006 168501.5625 160.04248 4846533.5 160.055847 194143.703125 161.381439 117784.617188 162.036896 482837.625 164.052567 4432559.5 164.066208 92045.632812 165.065674 2059958.0 165.078033 182272.0625 167.081543 212504.5625 169.04306 135584.375 174.054718 15927878.0 178.032578 241127.796875 183.075989 282277.53125 186.902588 108921.757812 187.053726 393412.9375 190.031815 383945.65625 192.047485 10144298.0 193.060944 852707.75 204.101791 247137.375 204.11232 353793.1875 204.123047 676432.3125 204.134644 1893570.75 204.143204 1470555.25 204.174423 261714608.0 204.206482 1246409.625 204.21434 1883191.375 204.225952 585566.8125 204.236694 259276.4375 204.25058 127150.1875 204.258057 216294.90625 205.610321 119211.265625 206.048813 205229.6875 211.071075 1720259.25 215.04892 154575.609375 218.026093 693440.0625 232.170029 350509.96875 236.036011 204493.9375 249.193893 131593.484375 258.153442 179214.734375 259.090027 946577.5625 261.10553 226572.078125 287.084412 265505.0 289.100891 243320.0625 289.190826 387384.96875 305.094299 919346.125 330.277954 659423.5625 333.089569 158105.328125 415.379608 131142.390625 448.097321 425174.3125 448.225647 65131252.0 448.32428 289006.1875 448.355896 489295.375 END IONS BEGIN IONS TITLE=CCMSLIB00016356334 PEPMASS=448.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_heptanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C23H33N3O4S/c1-4-5-6-7-11-14-24-16(15-12-9-8-10-13-15)19(27)25-17-20(28)26-18(22(29)30)23(2,3)31-21(17)26/h8-10,12-13,16-18,21,24H,4-7,11,14H2,1-3H3,(H,25,27)(H,29,30)/t16-,17-,18+,21-/m1/s1 INCHIAUX=NLXIIWYDMCRNPN-DCXXXQMHSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356334 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356334 SCANS=13307 51.04266 66433.492188 57.068451 27352.076172 57.070641 135270.09375 70.065613 82301.46875 74.006447 30298.708984 75.426697 24746.46875 77.896797 21970.919922 91.054764 158745.328125 92.553993 37706.847656 106.065331 885248.4375 106.072563 43736.917969 114.000931 400998.5 114.037323 92724.117188 114.127441 31351.417969 116.143494 2505658.75 116.150063 38400.15625 116.151947 39691.816406 118.065353 270976.0625 120.080803 308988.71875 121.010643 103966.734375 122.059662 32541.427734 128.052277 30562.714844 128.070694 35703.472656 132.08046 27052.675781 137.070282 38811.246094 146.059875 190641.734375 147.026093 50803.621094 152.096695 23737.279297 160.042389 544093.0625 162.036591 61616.105469 164.052505 463614.09375 165.06543 226530.890625 174.054657 1802290.125 178.031769 28269.558594 187.053696 42500.488281 190.031479 26857.916016 192.029724 37250.925781 192.047455 1117053.875 193.060623 85162.40625 200.105942 33556.636719 202.766602 24845.666016 204.111954 41025.460938 204.123474 77323.734375 204.134537 225668.9375 204.142822 178509.4375 204.174377 30552382.0 204.206284 173147.28125 204.214142 222578.90625 204.225433 62897.832031 204.236282 39336.144531 205.596878 32803.171875 206.048615 34454.402344 211.07106 207934.3125 215.048553 33247.566406 218.026215 68828.078125 232.169388 51163.992188 236.036331 43362.722656 259.088409 119644.28125 287.085144 36529.636719 289.100555 27812.775391 289.190674 63913.167969 305.095581 101536.101562 330.278534 359473.03125 333.088013 51457.117188 415.377625 115835.078125 448.097565 74998.476562 448.225494 9383834.0 448.35672 69481.835938 END IONS BEGIN IONS TITLE=CCMSLIB00016356335 PEPMASS=222.185 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ccc(OC)cc1 INCHI=InChI=1S/C14H23NO/c1-3-4-5-6-7-12-15-13-8-10-14(16-2)11-9-13/h8-11,15H,3-7,12H2,1-2H3 INCHIAUX=VMWQXXUDDGHVIQ-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356335 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356335 SCANS=13308 53.097488 2426.420654 55.545231 9660.941406 56.250992 2789.358643 57.068001 5822.561523 57.070721 91052.390625 60.241611 2705.374023 92.552582 15816.09668 96.081367 3842.476807 100.180283 2909.98291 106.065376 11739.648438 107.049393 14623.541992 108.044724 7796.18457 109.046806 2779.380371 109.052437 114244.976562 109.059883 5903.522461 109.093246 3495.560059 109.44043 2992.228271 110.060127 10067.496094 114.091461 14788.463867 120.044434 4349.205566 122.060066 77991.59375 123.067917 360765.96875 124.075706 1287354.375 124.094437 10159.744141 130.898834 3328.94873 136.075867 10868.980469 146.059845 101248.71875 147.067657 100964.882812 162.090881 6113.197266 164.070114 5800.232422 164.106537 3706.55957 165.078339 20478.962891 178.182922 3649.553711 180.101349 6899.50293 184.626007 3811.18335 186.090347 4471.064941 204.1017 78774.140625 204.137695 30521.773438 207.16153 40515.183594 222.114456 56772.386719 222.148865 94782.75 222.18483 4456940.0 222.220947 24988.929688 222.230011 34775.359375 222.242508 10755.960938 222.268738 5006.737305 END IONS BEGIN IONS TITLE=CCMSLIB00016356336 PEPMASS=342.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C16H27N3O5/c1-2-3-4-5-6-8-17-12-7-9-19(16(23)18-12)15-14(22)13(21)11(10-20)24-15/h7,9,11,13-15,20-22H,2-6,8,10H2,1H3,(H,17,18,23)/t11-,13-,14-,15-/m1/s1 INCHIAUX=XXCFNOMDHBVDCT-NMFUWQPSSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:577 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356336 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356336 SCANS=13309 52.538952 17115.630859 52.54134 7682.585449 57.068039 5664.609375 57.070721 10137.358398 57.41946 3511.120117 57.567829 3478.197754 61.448799 3215.947266 63.96241 3550.092041 65.540733 3395.260254 66.621094 3372.836914 71.111183 3428.965576 72.081482 40802.453125 84.278618 3929.491699 87.500076 4208.536133 92.550034 30005.271484 94.097313 4240.41748 112.050743 157731.1875 113.107399 36577.3125 117.069962 81478.867188 124.921959 3904.536865 125.058884 7243.789062 130.270447 3965.392334 134.419601 4286.571289 134.880661 5220.699219 136.061295 12043.850586 173.056671 10390.250977 182.278198 4682.672852 200.06749 43494.441406 210.071793 5264.015625 210.082031 7463.896484 210.10585 19497.291016 210.118347 52425.4375 210.126587 46312.222656 210.15979 7646824.5 210.192581 34712.464844 210.201508 56726.929688 210.213165 20175.177734 210.225128 9655.558594 210.236099 6598.337891 217.09346 9925.981445 221.509628 4723.366211 227.078613 41451.390625 244.105453 81495.625 270.278625 17509.498047 284.295319 6587.287598 298.177063 27292.75 315.203705 7371.494629 325.186493 11066.785156 326.985657 5030.000977 342.214233 864009.4375 342.301025 32721.28125 342.347168 51592.757812 358.147156 4714.412109 END IONS BEGIN IONS TITLE=CCMSLIB00016356337 PEPMASS=342.202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C16H27N3O5/c1-2-3-4-5-6-8-17-12-7-9-19(16(23)18-12)15-14(22)13(21)11(10-20)24-15/h7,9,11,13-15,20-22H,2-6,8,10H2,1H3,(H,17,18,23)/t11-,13-,14-,15-/m1/s1 INCHIAUX=XXCFNOMDHBVDCT-NMFUWQPSSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:881 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356337 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356337 SCANS=13310 51.302071 2195.003906 55.994598 2166.931152 56.50782 1910.223022 63.413391 2337.326172 72.081383 3189.93042 84.081177 3599.806396 91.05471 3220.049561 92.551567 3828.343506 112.050751 29878.009766 113.107513 53777.800781 114.091583 3742.316406 115.054176 13434.129883 116.119133 2257.431396 117.07003 380581.0 122.060066 12480.226562 136.076141 6817.812988 151.096878 2969.39917 160.079163 2604.648682 197.120621 5590.09375 200.62352 2855.752441 210.107193 3755.968994 210.118683 9390.882812 210.159775 1380102.25 210.225479 3186.210693 224.106766 26838.09375 244.105499 4118.973145 266.283752 19352.904297 270.278107 4852.637207 283.308014 3938.114014 284.293762 24656.228516 325.319641 8035.030762 342.21524 41731.96875 342.305573 3798.483154 342.347229 127665.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016356338 PEPMASS=462.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C17H28N5O8P/c1-2-3-4-5-6-7-18-17-20-14-11(15(25)21-17)19-9-22(14)16-13(24)12(23)10(30-16)8-29-31(26,27)28/h9-10,12-13,16,23-24H,2-8H2,1H3,(H2,26,27,28)(H2,18,20,21,25)/t10-,12-,13-,16-/m1/s1 INCHIAUX=LIEOLHDAGXOVJM-XNIJJKJLSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1955 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356338 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356338 SCANS=13311 50.063259 2453.918701 50.585072 2321.393066 50.972672 2446.453369 55.30587 2302.139893 56.504169 2461.806396 57.070751 6242.249023 57.647148 2369.715088 62.540211 13293.623047 88.297997 3273.588867 89.459229 3132.80957 92.549873 4330.65332 94.235542 3050.928955 97.022713 5561.852539 97.028732 76212.429688 124.177498 3818.881592 128.045059 6147.611328 135.030884 13624.362305 137.045822 7632.732422 151.049225 6276.741211 152.056427 243614.59375 152.065933 4570.012695 152.069183 6080.111328 153.04068 25829.919922 204.174789 3447.49585 250.036865 3850.297607 250.065262 6216.367676 250.111862 33319.984375 250.16571 5326340.5 250.207642 26772.042969 250.220093 36025.710938 251.149445 61437.292969 462.173401 24336.472656 473.735809 3514.550049 END IONS BEGIN IONS TITLE=CCMSLIB00016356339 PEPMASS=484.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C17H28N5O8P/c1-2-3-4-5-6-7-18-17-20-14-11(15(25)21-17)19-9-22(14)16-13(24)12(23)10(30-16)8-29-31(26,27)28/h9-10,12-13,16,23-24H,2-8H2,1H3,(H2,26,27,28)(H2,18,20,21,25)/t10-,12-,13-,16-/m1/s1 INCHIAUX=LIEOLHDAGXOVJM-XNIJJKJLSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356339 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356339 SCANS=13312 53.088829 2327.816406 53.79237 2388.369385 53.79475 7415.178711 55.12281 2554.72168 55.576061 2392.680176 65.31208 2481.01001 78.383392 2580.23999 90.298767 2324.922852 90.976883 4849.65625 92.552338 5528.182129 119.002609 3146.943115 119.010483 49967.945312 120.958076 4598.650391 120.966171 70057.585938 135.540298 2860.72583 172.174759 3045.856201 226.088486 8260.939453 226.949951 3449.719971 234.997009 32366.716797 237.570892 3199.314697 250.165497 22271.21875 255.533356 2833.904297 257.132874 4271.072754 272.147583 570478.4375 304.88562 2720.385254 313.174835 3618.874512 378.196838 7726.482422 404.191498 14657.112305 414.817474 3074.397705 484.155701 138483.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016356340 PEPMASS=250.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-13-12-16-10-9(11(18)17-12)14-8-15-10/h8H,2-7H2,1H3,(H3,13,14,15,16,17,18) INCHIAUX=OVWKCBZWCNSKOD-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1229 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356340 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356340 SCANS=13313 57.070721 41092.972656 57.390282 2251.412598 62.54026 12415.084961 65.138779 2296.723145 92.552673 3424.98291 109.051262 6812.02832 110.035583 10164.6875 116.143387 11023.618164 128.045532 30443.191406 134.046875 2676.65332 135.030151 29996.439453 135.043396 7098.401855 136.061615 9434.245117 137.045776 43745.796875 149.047302 5948.268555 149.059555 15296.763672 151.049759 4094.095703 152.056519 994335.1875 152.082184 7469.789062 153.040527 180782.84375 154.02417 3251.358643 162.054825 7743.729492 163.074982 7500.673828 164.055984 2937.243408 167.055939 4867.377441 201.041687 4689.65625 204.174591 5142.293457 232.132843 18210.652344 233.15657 14265.415039 250.064575 6350.75 250.095474 17099.230469 250.112106 32080.935547 250.123138 31973.001953 250.165787 5207207.0 250.207977 19037.869141 250.220398 37631.847656 251.122757 3790.550293 251.149734 199907.703125 END IONS BEGIN IONS TITLE=CCMSLIB00016356341 PEPMASS=250.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-13-12-16-10-9(11(18)17-12)14-8-15-10/h8H,2-7H2,1H3,(H3,13,14,15,16,17,18) INCHIAUX=OVWKCBZWCNSKOD-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:817 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356341 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356341 SCANS=13314 54.245949 2985.76416 57.07074 26520.537109 57.168129 3006.62085 62.540482 10719.896484 66.059036 3148.953857 67.784653 3214.625977 72.542847 3253.03833 73.871773 3302.485352 77.094971 3481.705078 78.460503 3152.81543 79.05484 8223.345703 90.246452 3457.628174 92.551208 12732.998047 106.065163 5241.074219 107.049454 20775.154297 109.950111 3519.750977 110.03553 11127.305664 114.955872 3574.749023 116.143547 48243.101562 117.070259 5408.658203 118.859451 3205.410645 123.045761 5363.64502 128.037277 3996.662109 128.045197 24993.974609 128.14389 5965.163086 131.048935 10332.884766 135.030472 17359.029297 135.043884 139629.34375 137.045639 28052.380859 137.058456 4550.67627 145.064484 4761.637695 149.047165 4288.177246 149.05954 102146.648438 151.099213 6883.126465 152.056488 706047.0625 153.040527 130526.460938 153.813461 3771.334229 154.024643 4429.161133 156.174255 4840.884766 157.177582 9651.179688 162.054214 7075.475586 163.074921 43081.671875 177.090424 4666.021973 204.17453 109122.679688 221.176788 11152.043945 232.132492 37002.964844 233.132965 5752.095703 233.153488 84879.6875 250.165192 4009387.5 250.218185 42475.425781 250.235413 15398.823242 251.149765 157443.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016356342 PEPMASS=250.166 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_heptanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C12H19N5O/c1-2-3-4-5-6-7-13-12-16-10-9(11(18)17-12)14-8-15-10/h8H,2-7H2,1H3,(H3,13,14,15,16,17,18) INCHIAUX=OVWKCBZWCNSKOD-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356342 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356342 SCANS=13315 51.67342 1885.176636 55.054951 9845.777344 55.926521 2127.309082 56.38681 1943.161255 57.07069 12584.397461 60.81707 2385.148438 62.54076 2544.87207 69.070587 7256.509766 77.987427 1963.931763 78.691788 2044.768311 79.054764 5663.059082 89.664017 2222.003174 92.54895 11460.09082 92.555328 4347.305176 95.085716 9082.237305 97.101349 7193.121094 106.065201 4999.939941 107.049393 17158.484375 110.035088 4532.149414 114.127693 6645.72998 116.143631 31566.050781 117.069794 2330.811768 122.060013 3622.887939 123.044067 3561.551514 128.045349 6771.448242 128.143204 3859.032959 131.049088 10818.299805 134.060043 4515.831055 134.096786 3125.439453 135.030426 6536.309082 135.043961 83920.398438 136.039215 31033.664062 136.061829 6445.1875 136.075333 5745.888672 137.04631 11695.564453 137.05928 9517.866211 138.054916 5944.489746 139.503647 2369.702637 140.520645 2134.665039 141.198502 2216.969971 145.064682 10692.554688 146.059998 26641.902344 148.039307 16097.28125 148.075302 5882.706055 149.048904 4479.21582 149.059525 144612.0 149.071671 4438.767578 149.077332 2687.926514 150.055267 14231.929688 151.06279 2617.497314 151.074509 6300.030273 151.09906 10428.291992 151.121048 2386.468994 152.056519 280488.03125 152.065979 6744.319336 153.040543 54118.875 153.052979 4913.222168 154.049927 13706.097656 159.079926 3307.017334 162.043732 2325.947998 162.054657 101812.46875 163.062164 6324.438477 163.075119 59167.621094 164.070145 5457.079102 166.049576 9230.59375 171.892136 2171.074463 176.015564 2670.401367 176.070343 15039.341797 177.090714 9776.735352 184.373962 2326.068359 185.083496 5463.583984 186.09053 2971.645996 186.184921 5633.219238 190.085434 4831.067871 191.105865 3049.67749 204.174316 66910.242188 205.178253 7187.963867 208.060211 2999.669434 213.500443 2229.636963 214.122269 52535.480469 219.669891 2271.917236 221.177231 10315.464844 232.095322 5435.664551 232.132874 456917.46875 232.150833 10881.231445 233.153473 108050.40625 250.110138 17355.101562 250.14241 209109.28125 250.164261 1493522.25 250.218765 35287.980469 250.236069 2989.851807 251.130386 1481.802979 251.149643 61860.421875 251.766769 2592.594238 END IONS BEGIN IONS TITLE=CCMSLIB00016356343 PEPMASS=382.208 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_heptanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C17H27N5O5/c1-2-3-4-5-6-7-18-17-20-14-11(15(26)21-17)19-9-22(14)16-13(25)12(24)10(8-23)27-16/h9-10,12-13,16,23-25H,2-8H2,1H3,(H2,18,20,21,26)/t10-,12-,13-,16-/m1/s1 INCHIAUX=VCXDUYWQLXCKCG-XNIJJKJLSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:1239 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356343 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356343 SCANS=13316 52.553841 58142.644531 57.070961 148771.46875 62.540169 334306.3125 62.702461 88711.96875 85.274582 79442.070312 87.027039 77049.320312 92.549004 365376.78125 92.555237 119799.523438 102.521873 84437.085938 105.935204 75266.140625 106.065498 369972.34375 110.035583 108883.429688 128.045593 173408.1875 135.030945 323319.875 137.04599 214816.34375 138.506012 77705.757812 145.469223 78159.726562 151.049423 107939.359375 152.043808 176798.21875 152.056503 6144525.5 153.040741 537306.5 160.042618 647873.6875 164.106766 158542.96875 173.070511 124959.90625 178.085846 471345.375 179.013031 95156.914062 201.065491 191016.859375 206.080841 284078.21875 206.505661 76469.445312 217.761993 85989.664062 223.106903 282827.46875 233.091812 217985.78125 233.13858 91014.070312 249.090759 104248.820312 250.06636 132024.5 250.095963 369927.9375 250.111755 978798.5 250.12291 880321.8125 250.165848 152682368.0 250.207932 807998.5625 250.219925 980306.5625 250.235748 360014.5 250.281693 160938.09375 251.149414 1667717.5 259.071381 136867.4375 285.121918 131856.984375 319.108795 160565.21875 320.095367 96798.046875 333.088501 393765.9375 362.677032 87246.726562 365.116241 155067.109375 382.209351 194364.53125 END IONS BEGIN IONS TITLE=CCMSLIB00016356344 PEPMASS=363.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Thiamine_heptanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1nc(C)ncc1C[n+]1csc(CCO)c1C INCHI=InChI=1S/C19H31N4OS/c1-4-5-6-7-8-10-20-19-17(12-21-16(3)22-19)13-23-14-25-18(9-11-24)15(23)2/h12,14,24H,4-11,13H2,1-3H3,(H,20,21,22)/q+1 INCHIAUX=KQKNWOAUFDFHLA-UHFFFAOYSA-N PUBMED=heptanal_Amine_batch4_P4_A4.mzML:scan:641 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356344 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356344 SCANS=13317 50.816879 2035.037842 55.044739 2322.464355 55.054981 10210.749023 60.674641 1952.663574 65.921783 2196.161133 66.120163 2564.721924 68.300056 2350.696289 80.259232 2440.965576 92.551552 4031.595459 97.101593 3164.445068 102.091087 4261.302246 106.848007 2317.699463 107.060623 13611.474609 121.922157 2453.696777 124.077797 4834.081543 124.086967 106734.40625 136.086807 206616.046875 136.094757 4105.880859 140.789688 2703.264404 148.086472 4639.770996 150.102386 4782.638184 156.175034 5020.300781 185.691498 2627.428223 202.106079 3470.663574 220.13588 9764.303711 220.180527 1659693.625 220.225311 10501.112305 251.221939 3881.299805 363.219055 4495.84375 363.309326 3416.413086 END IONS BEGIN IONS TITLE=CCMSLIB00016356345 PEPMASS=296.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/t6-,7+,8+/m0/s1 INCHIAUX=VOKQFDULHQUWAV-XLPZGREQSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356345 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356345 SCANS=13318 62.518501 53752.023438 69.034149 77974.140625 71.049927 317690.4375 73.02916 373795.1875 81.033829 169116.609375 85.58828 65208.839844 92.550407 100197.734375 99.037819 78496.765625 99.044456 1317055.125 108.043861 94117.257812 110.035309 308115.53125 116.107742 122300.46875 117.05481 4315307.5 117.06089 68059.304688 117.06353 84764.953125 128.045197 290641.4375 135.029083 294242.0625 136.15094 81848.101562 137.082108 121301.296875 151.048676 162356.875 152.056351 996511.375 153.040741 437122.90625 160.077545 71599.453125 163.061081 1301447.75 164.093002 147039.796875 168.637024 59619.300781 168.801407 63076.386719 175.089233 658917.0 180.018738 109892.523438 180.025345 104435.765625 180.036209 159503.6875 180.04512 366545.375 180.054794 1150247.125 180.061432 846955.0625 180.087799 155526688.0 180.114059 938687.0625 180.120773 1196973.625 180.129929 369202.3125 180.140167 236932.953125 180.148407 118238.398438 180.16011 84948.601562 181.071747 5153442.0 253.176682 72200.46875 296.154755 657880.4375 296.200592 119523.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016356346 PEPMASS=296.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/t6-,7+,8+/m0/s1 INCHIAUX=VOKQFDULHQUWAV-XLPZGREQSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356346 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356346 SCANS=13319 55.01878 13627.621094 57.034199 22829.083984 59.050159 5613.381836 60.88007 6024.557129 62.477779 5468.726562 69.034187 9650.521484 71.013451 8641.345703 73.028961 24276.486328 74.032242 5579.057129 85.029083 29524.123047 87.04435 11505.56543 88.379471 7244.608887 92.553383 8243.180664 97.028702 20032.861328 103.039413 14338.858398 105.069702 7277.845215 107.513062 5312.952148 110.261833 5942.456055 115.039299 45087.621094 119.035583 5382.749512 121.76564 5783.293457 133.049515 69866.921875 135.053787 6550.992676 136.061325 45245.480469 150.090637 7967.209473 164.039398 14828.825195 164.064087 69937.257812 164.070541 53610.261719 164.092896 10533803.0 164.115784 60792.632812 164.121628 70797.8125 164.129913 26927.259766 164.153961 10921.180664 164.758575 6574.047363 177.114685 23442.982422 198.093704 7524.145508 206.103134 18016.056641 221.575958 6759.269531 278.124756 8343.410156 296.065094 22345.316406 296.081085 9047.242188 296.134735 2870066.75 296.201141 79710.867188 296.225189 5410.416016 END IONS BEGIN IONS TITLE=CCMSLIB00016356347 PEPMASS=296.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/t6-,7+,8+/m0/s1 INCHIAUX=VOKQFDULHQUWAV-XLPZGREQSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356347 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356347 SCANS=13320 51.670872 9417.250977 57.034248 37002.019531 69.034119 26012.433594 71.013512 11531.791992 73.029007 37148.273438 74.032654 14050.075195 84.229973 11440.049805 85.029083 73422.421875 85.076637 26589.335938 86.096977 21514.46875 87.092133 29262.267578 92.551064 50690.03125 97.028938 24899.527344 103.039383 20229.964844 115.038986 76187.484375 116.106918 22325.265625 119.035789 33088.257812 122.071388 46569.25 133.049683 78809.492188 136.061523 196031.078125 149.069611 16195.111328 150.089981 14935.083008 150.368057 14150.65332 153.113235 23430.835938 164.032303 24929.796875 164.036804 15215.978516 164.047791 31726.822266 164.055695 62929.152344 164.063858 169181.859375 164.070389 108236.953125 164.092941 26931872.0 164.115524 195298.640625 164.121429 209544.953125 164.129745 61327.664062 164.145554 23610.564453 164.155716 16102.865234 164.160934 12335.869141 175.089615 182789.71875 206.103958 27773.728516 210.112869 27793.535156 211.114334 63840.242188 212.117065 28143.978516 217.356964 13696.574219 237.168991 20098.947266 264.911163 13101.436523 296.134644 5755452.0 296.202759 40515.265625 296.223572 38541.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016356348 PEPMASS=318.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-deoxyguanosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/t6-,7+,8+/m0/s1 INCHIAUX=VOKQFDULHQUWAV-XLPZGREQSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356348 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356348 SCANS=13321 51.429039 3777.447998 55.04446 3391.05835 71.982529 4891.69873 82.280487 4092.428711 92.552582 13248.926758 93.697563 4242.833496 105.063217 7621.337891 105.070183 218365.28125 111.38279 4194.618652 122.059998 5996.839844 122.721642 4313.120605 123.831268 4864.457031 134.032211 46420.425781 136.075012 5257.753418 154.217911 3956.653564 161.348618 4471.02002 202.069595 2173826.5 202.108109 14012.495117 226.121796 15832.248047 241.088287 4396.861816 318.116791 371459.625 318.183136 122406.851562 321.433838 4582.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016356349 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C9H11NO3/c1-2-10-8-6(9(12)13)4-3-5-7(8)11/h3-5,10-11H,2H2,1H3,(H,12,13) INCHIAUX=WUTXYXKSJBZVGO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356349 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356349 SCANS=13322 50.447731 28831.140625 65.039627 52049.609375 67.4189 26215.976562 91.054878 39093.835938 92.548622 76089.148438 92.554657 73399.664062 94.065819 37769.746094 118.065536 90194.085938 119.049347 132016.5 120.044449 35616.378906 122.060127 1161710.0 122.069107 54811.71875 128.048874 40012.394531 134.059982 106930.78125 136.039032 43066.859375 136.075562 437706.1875 137.059509 256455.609375 146.035629 134553.046875 146.059891 22841682.0 146.084259 144818.046875 147.043625 117992.21875 153.041946 59100.847656 164.025681 66014.65625 164.033508 93468.039062 164.041702 314187.96875 164.047546 256054.828125 164.070374 43401464.0 164.093414 235857.875 164.099167 337730.28125 164.107086 114065.648438 164.123856 49248.738281 182.080948 10348810.0 182.115128 121020.929688 182.145676 39682.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016356350 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C9H11NO3/c1-2-10-8-6(9(12)13)4-3-5-7(8)11/h3-5,10-11H,2H2,1H3,(H,12,13) INCHIAUX=WUTXYXKSJBZVGO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:162 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356350 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356350 SCANS=13323 50.586109 1368.372925 53.738361 1512.280273 56.741489 1487.958618 64.554207 1667.541626 65.404358 1719.140625 72.691063 1750.216797 74.71241 1388.507568 84.952339 1958.802124 92.547783 3385.243408 92.554314 5175.702637 96.972168 2139.952637 100.870247 1815.642578 104.133591 1765.831421 107.049347 2423.255127 108.081512 2034.483887 112.967056 8624.079102 130.976944 8725.170898 134.060333 4482.227539 135.044525 3400.404297 135.956055 3914.249756 136.075714 8177.242188 137.059708 16885.203125 139.988449 3869.407471 140.962143 2025.029663 151.075272 30218.136719 158.972504 7311.641602 164.041763 6458.632324 164.070358 770489.125 164.107071 3091.749756 172.93222 1926.877441 182.080948 496602.71875 182.114471 17176.314453 182.153625 2547.010742 182.189804 18270.855469 END IONS BEGIN IONS TITLE=CCMSLIB00016356351 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C9H11NO3/c1-2-10-8-6(9(12)13)4-3-5-7(8)11/h3-5,10-11H,2H2,1H3,(H,12,13) INCHIAUX=WUTXYXKSJBZVGO-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:89 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356351 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356351 SCANS=13324 53.685699 1633.272705 77.109978 1457.417236 84.658043 2005.237427 112.966629 9493.116211 119.049927 2355.988281 130.977005 12061.81543 134.059845 5623.323242 135.044067 3338.337158 135.956436 2836.78833 136.07576 7723.651367 137.059418 17559.412109 139.987823 4059.662354 140.961258 3490.816406 147.685852 1893.987427 151.075302 25341.785156 158.972168 9535.845703 164.070374 795531.6875 164.107056 3032.740479 182.081009 505425.375 182.114853 19997.716797 182.189651 5388.201172 196.371521 1888.327637 END IONS BEGIN IONS TITLE=CCMSLIB00016356352 PEPMASS=103.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetylhydrazine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNNC(C)=O INCHI=InChI=1S/C4H10N2O/c1-3-5-6-4(2)7/h5H,3H2,1-2H3,(H,6,7) INCHIAUX=UIWVQFSAXYWENY-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:452 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356352 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356352 SCANS=13325 57.045509 4052.93457 58.029591 3388.461426 58.06596 148354.25 58.068241 2233.280273 58.069031 2355.387695 59.037441 16025.307617 59.06115 3720.783691 60.0452 38928.074219 61.073841 2032.54187 61.076809 26819.291016 74.096962 1748.81665 75.055962 122142.046875 78.517906 1569.079834 85.076569 261373.5 86.060341 1834.511841 92.551819 6326.044922 100.663261 1457.604004 101.071129 9725.445312 103.072617 11267.279297 103.075409 7286.168945 103.086906 1616798.625 103.098198 10741.849609 103.101158 13625.09375 103.676537 1677.239258 END IONS BEGIN IONS TITLE=CCMSLIB00016356353 PEPMASS=164.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C7H9N5/c1-2-8-6-5-7(10-3-9-5)12-4-11-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12) INCHIAUX=GSVFENCKYURWTI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356353 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356353 SCANS=13326 62.10508 20869.0625 67.282433 28827.4375 71.989067 26478.839844 75.435379 21537.671875 81.067337 29195.8125 91.054123 28336.662109 92.54937 86575.320312 94.040199 90076.875 109.051071 56783.746094 112.051338 28473.208984 119.035454 104810.335938 120.044563 76625.6875 121.049469 41370.378906 122.060043 549739.125 135.053558 73213.429688 135.06752 105131.421875 136.061584 4836408.0 136.074814 207865.984375 137.045944 64542.957031 137.08223 29576.5 146.059723 84773.171875 147.066559 50945.488281 148.075562 33692.574219 149.069016 42613.824219 149.079575 108735.351562 158.99408 26374.205078 162.077393 126336.515625 164.03923 58255.945312 164.055695 147162.9375 164.063995 377539.1875 164.070465 458125.625 164.092911 62219580.0 164.105042 2563544.25 164.116257 241472.578125 164.121536 403123.28125 164.140152 133372.859375 164.155334 35482.394531 165.114594 29460.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016356354 PEPMASS=164.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C7H9N5/c1-2-8-6-5-7(10-3-9-5)12-4-11-6/h3-4H,2H2,1H3,(H2,8,9,10,11,12) INCHIAUX=GSVFENCKYURWTI-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:849 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356354 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356354 SCANS=13327 79.244812 38795.378906 86.173927 41383.078125 94.040428 116485.835938 109.051041 157036.546875 119.035133 151385.765625 122.060043 737536.1875 136.061584 4129006.75 137.04599 105417.507812 137.082321 73141.554688 147.066483 71539.054688 149.068909 60585.078125 162.07753 90848.679688 163.07634 61750.960938 164.033875 43520.042969 164.03894 53826.800781 164.047867 111042.492188 164.055664 173191.40625 164.064102 536228.8125 164.070358 323298.65625 164.092926 79826144.0 164.116135 308703.6875 164.121765 509289.03125 164.138596 109730.226562 164.155121 83853.71875 165.118378 66152.710938 END IONS BEGIN IONS TITLE=CCMSLIB00016356355 PEPMASS=296.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1 INCHIAUX=SHXVYOLWYFZWKE-WOUKDFQISA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356355 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356355 SCANS=13328 62.518501 53752.023438 69.034149 77974.140625 71.049927 317690.4375 73.02916 373795.1875 81.033829 169116.609375 85.58828 65208.839844 92.550407 100197.734375 99.037819 78496.765625 99.044456 1317055.125 108.043861 94117.257812 110.035309 308115.53125 116.107742 122300.46875 117.05481 4315307.5 117.06089 68059.304688 117.06353 84764.953125 128.045197 290641.4375 135.029083 294242.0625 136.15094 81848.101562 137.082108 121301.296875 151.048676 162356.875 152.056351 996511.375 153.040741 437122.90625 160.077545 71599.453125 163.061081 1301447.75 164.093002 147039.796875 168.637024 59619.300781 168.801407 63076.386719 175.089233 658917.0 180.018738 109892.523438 180.025345 104435.765625 180.036209 159503.6875 180.04512 366545.375 180.054794 1150247.125 180.061432 846955.0625 180.087799 155526688.0 180.114059 938687.0625 180.120773 1196973.625 180.129929 369202.3125 180.140167 236932.953125 180.148407 118238.398438 180.16011 84948.601562 181.071747 5153442.0 253.176682 72200.46875 296.154755 657880.4375 296.200592 119523.109375 END IONS BEGIN IONS TITLE=CCMSLIB00016356356 PEPMASS=296.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1 INCHIAUX=SHXVYOLWYFZWKE-WOUKDFQISA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356356 SCANS=13329 55.01878 13627.621094 57.034199 22829.083984 59.050159 5613.381836 60.88007 6024.557129 62.477779 5468.726562 69.034187 9650.521484 71.013451 8641.345703 73.028961 24276.486328 74.032242 5579.057129 85.029083 29524.123047 87.04435 11505.56543 88.379471 7244.608887 92.553383 8243.180664 97.028702 20032.861328 103.039413 14338.858398 105.069702 7277.845215 107.513062 5312.952148 110.261833 5942.456055 115.039299 45087.621094 119.035583 5382.749512 121.76564 5783.293457 133.049515 69866.921875 135.053787 6550.992676 136.061325 45245.480469 150.090637 7967.209473 164.039398 14828.825195 164.064087 69937.257812 164.070541 53610.261719 164.092896 10533803.0 164.115784 60792.632812 164.121628 70797.8125 164.129913 26927.259766 164.153961 10921.180664 164.758575 6574.047363 177.114685 23442.982422 198.093704 7524.145508 206.103134 18016.056641 221.575958 6759.269531 278.124756 8343.410156 296.065094 22345.316406 296.081085 9047.242188 296.134735 2870066.75 296.201141 79710.867188 296.225189 5410.416016 END IONS BEGIN IONS TITLE=CCMSLIB00016356357 PEPMASS=296.135 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1 INCHIAUX=SHXVYOLWYFZWKE-WOUKDFQISA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:617 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356357 SCANS=13330 51.670872 9417.250977 57.034248 37002.019531 69.034119 26012.433594 71.013512 11531.791992 73.029007 37148.273438 74.032654 14050.075195 84.229973 11440.049805 85.029083 73422.421875 85.076637 26589.335938 86.096977 21514.46875 87.092133 29262.267578 92.551064 50690.03125 97.028938 24899.527344 103.039383 20229.964844 115.038986 76187.484375 116.106918 22325.265625 119.035789 33088.257812 122.071388 46569.25 133.049683 78809.492188 136.061523 196031.078125 149.069611 16195.111328 150.089981 14935.083008 150.368057 14150.65332 153.113235 23430.835938 164.032303 24929.796875 164.036804 15215.978516 164.047791 31726.822266 164.055695 62929.152344 164.063858 169181.859375 164.070389 108236.953125 164.092941 26931872.0 164.115524 195298.640625 164.121429 209544.953125 164.129745 61327.664062 164.145554 23610.564453 164.155716 16102.865234 164.160934 12335.869141 175.089615 182789.71875 206.103958 27773.728516 210.112869 27793.535156 211.114334 63840.242188 212.117065 28143.978516 217.356964 13696.574219 237.168991 20098.947266 264.911163 13101.436523 296.134644 5755452.0 296.202759 40515.265625 296.223572 38541.136719 END IONS BEGIN IONS TITLE=CCMSLIB00016356358 PEPMASS=318.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenosine_Acetaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8-,9-,12-/m1/s1 INCHIAUX=SHXVYOLWYFZWKE-WOUKDFQISA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1404 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356358 SCANS=13331 51.429039 3777.447998 55.04446 3391.05835 71.982529 4891.69873 82.280487 4092.428711 92.552582 13248.926758 93.697563 4242.833496 105.063217 7621.337891 105.070183 218365.28125 111.38279 4194.618652 122.059998 5996.839844 122.721642 4313.120605 123.831268 4864.457031 134.032211 46420.425781 136.075012 5257.753418 154.217911 3956.653564 161.348618 4471.02002 202.069595 2173826.5 202.108109 14012.495117 226.121796 15832.248047 241.088287 4396.861816 318.116791 371459.625 318.183136 122406.851562 321.433838 4582.790039 END IONS BEGIN IONS TITLE=CCMSLIB00016356359 PEPMASS=138.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ccc(O)cc1 INCHI=InChI=1S/C8H11NO/c1-2-9-7-3-5-8(10)6-4-7/h3-6,9-10H,2H2,1H3 INCHIAUX=UJWHLERCFNIFNJ-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:545 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356359 SCANS=13332 56.189461 17360.826172 65.039513 27460.755859 67.58815 22370.128906 80.050323 21509.9375 86.514473 22063.839844 92.549873 27345.806641 93.033791 36754.347656 95.985359 20366.197266 98.96022 22523.691406 107.049744 73797.828125 108.045059 68232.023438 109.05249 604337.375 110.060371 318221.875 110.096657 26107.125 111.044594 90750.601562 120.080872 359301.5 121.065063 29198.667969 122.060181 230608.25 123.068459 5847553.0 136.075653 210633.109375 138.063187 39291.769531 138.069641 115656.132812 138.082077 123154.09375 138.091248 14086724.0 138.860764 22397.730469 156.488129 21444.349609 END IONS BEGIN IONS TITLE=CCMSLIB00016356360 PEPMASS=394.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C18H23N3O5S/c1-4-19-11(9-5-7-10(22)8-6-9)14(23)20-12-15(24)21-13(17(25)26)18(2,3)27-16(12)21/h5-8,11-13,16,19,22H,4H2,1-3H3,(H,20,23)(H,25,26)/t11?,12-,13+,16-/m1/s1 INCHIAUX=ZWRHEBPYIOROGT-XQERAMJGSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356360 SCANS=13333 54.334091 62190.84375 58.307091 62789.796875 58.995819 94878.65625 68.014191 95879.664062 68.050621 86662.40625 70.029701 83001.335938 70.065872 2471686.75 82.065651 70422.75 86.006531 500831.0 88.199806 71121.8125 92.551147 139084.40625 94.065666 92269.257812 96.0448 542047.125 98.060219 165297.640625 99.044418 240862.203125 101.80217 96041.757812 106.065079 163072.484375 107.049316 339445.0 110.060707 92862.375 114.001053 47373764.0 114.017723 307269.0625 114.037018 1123942.125 114.054893 494611.65625 116.070702 391257.875 119.049309 76022.351562 122.060158 537416.8125 124.039307 91172.046875 126.037628 88800.289062 128.070312 364265.09375 131.049271 121314.992188 134.03746 407858.125 134.059952 9194406.0 134.0961 554148.9375 135.044312 173381.0 136.075409 82280.8125 136.99498 129327.1875 137.005341 1824067.875 137.07077 824303.6875 138.054626 89702.945312 139.021194 359788.53125 139.086456 251018.03125 142.049561 423057.6875 146.060333 296977.1875 147.068054 84830.546875 148.075531 151892.140625 150.091232 6652139.0 153.036697 240219.34375 155.017914 83305.921875 155.080902 87629.632812 160.028564 126233.921875 160.042465 6062006.5 162.054901 1573184.875 162.068008 114729.03125 163.021088 625048.125 165.036697 235091.296875 165.06572 4179793.5 165.080139 134248.796875 166.031693 116891.054688 167.081772 580632.1875 169.043472 150728.65625 174.056213 534011.875 174.091583 134596.4375 178.031677 1283616.125 180.047485 5240886.0 181.042755 212394.15625 183.05954 179172.546875 183.076279 410042.75 185.092102 240639.515625 187.054199 149018.640625 188.073929 317576.25 188.107285 99517.21875 190.03273 121642.320312 190.049652 3414628.75 191.015671 262450.6875 193.060699 2288615.25 194.026917 254990.75 201.042786 101778.125 201.065674 89121.273438 201.965652 89998.742188 206.026901 902522.4375 208.042419 16175964.0 209.037491 299323.90625 211.053543 386581.71875 211.070923 5749576.5 211.091705 148642.75 211.125259 88396.085938 215.048279 782314.875 216.101746 932194.9375 220.097061 166494.265625 221.037201 97577.117188 222.045273 425982.9375 227.047836 480826.15625 228.032333 180134.59375 234.002426 62909.308594 234.021454 3284085.0 237.033295 119244.929688 241.098145 93640.382812 243.113876 122663.929688 247.091492 105323.757812 249.105209 136352.96875 252.031677 255901.109375 255.043579 653039.0 275.084534 1274130.0 277.100067 899480.75 280.06308 100400.773438 300.099335 78891.257812 303.078827 749138.3125 305.09494 1289597.5 321.089447 2326349.5 331.072479 353998.9375 349.040527 121334.546875 349.084595 6514597.5 349.128387 189297.828125 381.311127 107938.414062 394.142517 7757787.5 394.333252 113571.46875 402.251282 123352.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016356361 PEPMASS=376.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H18N5O7P/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1 INCHIAUX=PYEGSSILDNECLU-WOUKDFQISA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:2280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356361 SCANS=13334 69.034317 19154.136719 74.880989 15014.792969 75.51049 15393.417969 84.359352 15051.435547 92.549507 32827.710938 92.554764 20176.072266 96.462433 14329.65332 97.028831 515486.78125 136.061523 166374.6875 136.074722 34372.941406 164.047623 32431.908203 164.064041 169615.796875 164.070633 114068.023438 164.092957 24961962.0 164.115723 156902.828125 164.121582 170140.09375 206.104111 36162.742188 260.11499 25849.359375 265.20285 131433.625 278.125 103976.351562 339.924713 16717.289062 376.101044 2600779.5 376.321014 61955.441406 END IONS BEGIN IONS TITLE=CCMSLIB00016356362 PEPMASS=398.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=AMP_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O INCHI=InChI=1S/C12H18N5O7P/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(19)8(18)6(24-12)3-23-25(20,21)22/h4-6,8-9,12,18-19H,2-3H2,1H3,(H,13,14,15)(H2,20,21,22)/t6-,8-,9-,12-/m1/s1 INCHIAUX=PYEGSSILDNECLU-WOUKDFQISA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:2226 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356362 SCANS=13335 57.97525 2719.090088 60.78867 2133.967285 92.551437 7174.865723 97.028748 22007.980469 109.963951 2688.682861 119.010513 172034.984375 119.016983 2800.574463 119.019287 5862.890137 120.96624 238349.546875 120.973732 4101.559082 134.096039 3251.315918 137.02092 4580.021973 164.092941 298255.25 168.355042 2589.750244 175.984009 8681.921875 186.074844 913947.9375 204.085297 5242.281738 210.022583 3128.819824 216.987289 6483.440918 234.973587 7163.42627 234.997482 155197.8125 253.008514 5674.598145 266.040222 6560.270996 278.12442 305537.46875 281.238586 3041.982178 296.134918 22310.882812 300.105804 6174.196289 318.118042 15837.794922 398.082977 378873.78125 398.332703 7659.727051 END IONS BEGIN IONS TITLE=CCMSLIB00016356363 PEPMASS=378.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H23N3O4S/c1-4-19-11(10-8-6-5-7-9-10)14(22)20-12-15(23)21-13(17(24)25)18(2,3)26-16(12)21/h5-9,11-13,16,19H,4H2,1-3H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1 INCHIAUX=KWYTXIJTKAIVAW-NFFDBFGFSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:773 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356363 SCANS=13336 67.978302 47785.875 68.931198 36389.378906 70.065857 342430.09375 74.006493 49137.71875 78.277023 44884.691406 91.055069 137719.078125 91.582764 48973.957031 92.396187 46640.996094 92.55143 85052.5625 94.535057 49748.046875 96.044777 110871.570312 110.059624 53394.160156 114.001007 1259684.375 114.037529 131196.546875 114.054993 80976.78125 118.065117 747618.3125 119.048767 67668.359375 121.010696 235722.953125 122.059753 75030.695312 128.053467 80162.117188 132.081161 81932.492188 134.057022 81580.257812 134.069092 120056.421875 134.075348 375050.5625 134.079514 379661.09375 134.096359 56733200.0 134.113327 280273.09375 134.117661 426198.875 134.123398 146215.96875 134.129486 79487.234375 134.141281 75235.304688 137.071045 176109.953125 146.059799 524064.46875 147.026154 142510.84375 148.11264 46865.789062 150.037033 46016.164062 150.091431 105172.046875 160.042465 1010540.1875 162.036118 86477.335938 164.052551 1571057.625 165.065643 628265.0625 167.081253 75243.664062 174.041397 76830.945312 174.054779 3808017.0 178.031876 63244.582031 179.118515 98165.554688 183.076004 94167.445312 187.053665 156522.734375 190.032028 103958.007812 192.021988 66033.882812 192.047531 4184308.5 193.060532 272095.03125 200.106979 67062.546875 206.05127 81130.765625 211.070953 743851.0625 215.048141 152935.828125 218.026779 231613.390625 219.11171 123642.164062 236.038193 79296.078125 248.200775 105523.992188 259.089661 263057.5 261.106201 100182.867188 287.084656 120349.710938 289.101196 113901.234375 301.46637 58725.5 305.096375 280172.40625 333.089691 164835.0625 378.147522 25092618.0 378.247375 168340.734375 378.335052 142837.0625 395.688934 50921.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016356364 PEPMASS=378.148 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Acetaldehyde (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H23N3O4S/c1-4-19-11(10-8-6-5-7-9-10)14(22)20-12-15(23)21-13(17(24)25)18(2,3)26-16(12)21/h5-9,11-13,16,19H,4H2,1-3H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1 INCHIAUX=KWYTXIJTKAIVAW-NFFDBFGFSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1101 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356364 SCANS=13337 56.396839 129267.453125 59.96294 157784.765625 70.065727 891660.75 79.054939 441392.0 91.055038 386660.09375 92.550774 321425.75 96.044937 287775.5625 106.065369 1114067.125 114.000977 2899730.25 114.037483 863981.1875 114.054909 316957.625 118.065361 1971771.125 121.010521 459100.46875 122.060043 187199.125 125.965523 154603.984375 130.064911 290159.34375 132.08078 233324.03125 134.057053 268124.65625 134.069199 442006.5 134.07518 1541717.0 134.079346 1130662.625 134.096329 201763776.0 134.113174 1142229.25 134.117538 1427927.625 134.123535 490873.03125 134.129547 309426.75 134.141327 263613.78125 137.07106 352407.1875 146.05986 1363305.5 147.026199 368802.40625 160.042465 5180814.0 162.037155 219461.75 162.090881 410478.0 164.052383 3244455.0 164.06488 261198.171875 165.06543 1354532.625 171.059494 172667.234375 172.11113 168936.046875 173.107635 203123.625 174.054779 11630043.0 187.053452 516858.25 189.102051 180726.984375 190.031693 317614.1875 192.021317 230660.53125 192.047501 9584211.0 193.060715 721184.0625 211.070953 1649601.625 215.047607 159801.546875 218.02713 652578.0 219.112549 735268.875 236.03746 162770.90625 259.089539 950816.3125 261.104034 238527.84375 287.084747 279408.0625 288.460297 173123.796875 289.099304 293794.21875 305.094482 979486.6875 315.086578 203106.578125 333.091797 326637.125 378.14743 45709500.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356365 PEPMASS=400.129 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCN[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H23N3O4S/c1-4-19-11(10-8-6-5-7-9-10)14(22)20-12-15(23)21-13(17(24)25)18(2,3)26-16(12)21/h5-9,11-13,16,19H,4H2,1-3H3,(H,20,22)(H,24,25)/t11-,12-,13+,16-/m1/s1 INCHIAUX=KWYTXIJTKAIVAW-NFFDBFGFSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1122 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356365 SCANS=13338 74.475868 2354.206787 80.853668 2279.453125 86.909416 2330.162354 92.553482 6366.263184 100.643257 2619.415527 108.006126 2797.602295 134.096268 69016.742188 137.786453 3273.979736 156.077957 15282.459961 182.024338 299125.875 196.03688 48610.667969 200.034363 3843.177979 214.046967 4993.182129 223.050446 21187.585938 224.528473 2529.425781 241.095459 15379.280273 255.929779 2551.695801 267.04071 42951.589844 270.231171 2887.030273 277.09491 12812.697266 279.153015 2784.92334 294.157562 5037.657227 296.171417 3110.274902 327.078033 2719.396729 328.145874 13119.582031 348.567627 2420.297607 355.071838 9198.727539 372.13443 4184.20166 392.274811 2577.94458 400.128387 51090.300781 END IONS BEGIN IONS TITLE=CCMSLIB00016356366 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ccc(OC)cc1 INCHI=InChI=1S/C9H13NO/c1-3-10-8-4-6-9(11-2)7-5-8/h4-7,10H,3H2,1-2H3 INCHIAUX=MCPNIYHJPMRCQU-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:383 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356366 SCANS=13339 50.814388 20519.121094 51.812012 23986.128906 54.511452 20795.96875 59.049911 24255.746094 65.039337 37226.808594 82.677032 29436.089844 91.203079 25441.775391 92.551727 113278.101562 94.06543 92834.976562 104.70327 27964.228516 120.080963 101846.65625 121.06501 58328.03125 121.088493 261393.3125 122.053284 85591.695312 122.060043 4775848.5 123.067833 97000.664062 136.075195 186619.984375 137.030502 58457.09375 137.042557 93858.257812 137.055084 208981.46875 137.061508 591214.375 137.065857 422086.75 137.083374 80071128.0 137.100845 446237.46875 137.105362 528687.0 137.111649 188536.90625 137.124313 27564.421875 137.129639 77683.804688 152.059616 62721.773438 152.07399 156117.421875 152.08139 428353.90625 152.086472 330797.75 152.106796 58588976.0 152.127335 269719.1875 152.132629 364964.78125 152.139954 136170.609375 152.161179 60038.921875 END IONS BEGIN IONS TITLE=CCMSLIB00016356367 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ccc(OC)cc1 INCHI=InChI=1S/C9H13NO/c1-3-10-8-4-6-9(11-2)7-5-8/h4-7,10H,3H2,1-2H3 INCHIAUX=MCPNIYHJPMRCQU-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:563 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356367 SCANS=13340 51.24572 2063.047852 56.559132 1535.449219 64.7491 2029.897217 77.275871 1832.703003 80.050133 3824.241211 92.548721 2434.526611 92.553673 3418.929688 93.070396 2677.028564 103.037849 2179.642578 106.06572 4910.693848 106.623611 2374.250488 108.044434 11710.546875 109.052406 7210.371582 121.065002 14133.75293 122.060013 53712.367188 123.028908 2278.22168 123.06794 1206734.25 123.086273 7291.450195 124.066429 4818.425781 124.075729 195446.015625 124.085152 5449.555176 134.096344 9598.643555 137.08342 352115.59375 152.053467 2344.708496 152.05864 2271.756348 152.073868 4794.835449 152.081177 18637.357422 152.086273 11333.292969 152.106842 2392278.75 152.127426 12281.448242 152.132599 19726.921875 152.139694 4327.853027 157.429337 2453.782471 173.875992 2163.950684 END IONS BEGIN IONS TITLE=CCMSLIB00016356368 PEPMASS=272.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytidine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 INCHI=InChI=1S/C11H17N3O5/c1-2-12-7-3-4-14(11(18)13-7)10-9(17)8(16)6(5-15)19-10/h3-4,6,8-10,15-17H,2,5H2,1H3,(H,12,13,18)/t6-,8-,9-,10-/m1/s1 INCHIAUX=ARIKAJAZWQNBPP-PEBGCTIMSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1378 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356368 SCANS=13341 55.759682 5681.771484 57.25705 6811.297852 58.723358 6804.201172 69.045593 16108.723633 81.045288 15995.879883 86.096893 8509.914062 88.076233 11299.849609 89.079773 10411.861328 90.234589 7397.815918 92.553192 35834.878906 94.040237 10234.019531 95.024673 11451.491211 101.042801 8890.794922 105.070602 35308.070312 110.071533 8210.094727 112.050682 95563.335938 114.128036 187411.40625 116.107162 73687.539062 117.110336 52643.449219 122.071259 104289.453125 123.067543 10760.394531 123.074577 73051.726562 124.087433 43691.867188 124.678772 9385.457031 125.090942 53686.570312 128.143387 55731.5 136.061722 35435.414062 137.065842 18567.539062 140.033813 19257.019531 140.046082 15048.676758 140.052765 32177.478516 140.059021 103788.4375 140.063751 82004.320312 140.081726 14229612.0 140.099884 73592.3125 140.104324 106083.375 140.111084 39707.273438 140.123611 20358.039062 140.134338 9207.782227 150.055771 9720.90332 150.084229 8252.401367 150.094009 40361.71875 151.097702 55583.847656 153.113144 20142.814453 154.117249 10267.061523 156.058792 23305.523438 157.062561 9634.352539 173.201172 187707.71875 175.445587 8887.473633 187.216446 40917.050781 203.034821 8845.828125 223.404602 7499.368164 224.092438 9494.976562 241.118317 47429.824219 254.11763 19530.488281 255.135086 28362.509766 271.141388 9401.157227 272.131927 93633.289062 272.161774 288980.8125 272.269135 10610.397461 END IONS BEGIN IONS TITLE=CCMSLIB00016356369 PEPMASS=140.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1cc[nH]c(=O)n1 INCHI=InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10) INCHIAUX=TVICROIWXBFQEL-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356369 SCANS=13342 51.644798 4030.366943 65.646606 4384.148438 68.066269 4964.513184 69.045357 21352.189453 81.045326 149455.890625 89.350067 4754.722656 92.550194 16852.248047 94.040352 13238.189453 95.024338 25359.021484 112.050758 225453.21875 112.058632 6139.300293 122.062233 6814.779297 122.071342 207213.546875 122.080391 4711.459961 123.055511 6347.612305 140.033264 8598.84375 140.046341 6485.917969 140.058899 36315.003906 140.063614 21887.830078 140.08168 4793977.0 140.099777 25923.021484 140.104431 34363.550781 140.11673 8430.759766 140.124542 7150.657715 140.889648 5350.794434 END IONS BEGIN IONS TITLE=CCMSLIB00016356370 PEPMASS=140.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cytosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1cc[nH]c(=O)n1 INCHI=InChI=1S/C6H9N3O/c1-2-7-5-3-4-8-6(10)9-5/h3-4H,2H2,1H3,(H2,7,8,9,10) INCHIAUX=TVICROIWXBFQEL-UHFFFAOYSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356370 SCANS=13343 55.571892 12365.241211 60.507858 12153.836914 69.045418 75443.492188 78.15033 13892.984375 81.04541 117330.195312 92.548851 39658.863281 94.040352 64676.1875 95.024307 120823.835938 97.076637 20371.408203 99.11219 13723.541992 103.048691 14888.805664 105.526123 18235.417969 108.827881 14977.407227 112.050781 1112879.125 112.058701 33710.300781 112.490356 18649.185547 114.915154 14960.21582 115.264107 17089.333984 119.175049 17582.433594 122.071251 308729.875 123.055229 62872.367188 125.058296 17673.232422 139.282166 15163.267578 140.034103 26915.341797 140.039383 17812.308594 140.052521 49302.292969 140.059097 142212.421875 140.063675 105392.375 140.08168 19398146.0 140.099777 113478.085938 140.104294 147649.1875 140.117126 30040.074219 154.323456 14938.354492 END IONS BEGIN IONS TITLE=CCMSLIB00016356371 PEPMASS=392.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Acetaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C12H18N5O8P/c1-2-13-12-15-9-6(10(20)16-12)14-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,21,22,23)(H2,13,15,16,20)/t5-,7-,8-,11-/m1/s1 INCHIAUX=CHCBVDHLNJVDBH-IOSLPCCCSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:2839 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356371 SCANS=13344 56.945599 12246.266602 66.107292 11863.873047 67.918129 11501.777344 73.179329 11891.334961 77.672318 11911.142578 92.55056 65863.945312 97.028816 621272.625 97.033752 11058.52832 97.035103 19791.035156 97.629097 10650.991211 103.671791 11572.086914 108.338173 13227.324219 110.035339 32873.714844 124.937172 16618.962891 128.045059 63211.871094 135.03035 39781.285156 148.112305 14810.34375 151.048676 19116.896484 152.056458 161368.28125 153.040817 47330.863281 163.061111 175537.9375 175.715012 14122.347656 180.026642 25569.267578 180.036179 38367.628906 180.045715 62293.273438 180.054749 255505.78125 180.061157 153643.78125 180.087753 30552588.0 180.113861 208627.203125 180.120697 208073.6875 180.130646 84693.664062 180.139252 29018.355469 180.158096 20703.914062 181.071747 976608.125 255.564346 14619.212891 392.041077 18732.236328 392.094604 159602.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016356372 PEPMASS=414.078 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=GNPS-ALKYLAMINES-LIBRARY NAME=GMP_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C12H18N5O8P/c1-2-13-12-15-9-6(10(20)16-12)14-4-17(9)11-8(19)7(18)5(25-11)3-24-26(21,22)23/h4-5,7-8,11,18-19H,2-3H2,1H3,(H2,21,22,23)(H2,13,15,16,20)/t5-,7-,8-,11-/m1/s1 INCHIAUX=CHCBVDHLNJVDBH-IOSLPCCCSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:2840 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356372 SCANS=13345 51.827068 2158.996826 55.136879 2578.741455 64.119713 2675.550293 92.549797 10040.883789 92.556084 5122.811035 107.423073 2612.22876 119.001556 3857.887939 119.010437 173684.46875 119.016731 2436.51709 119.019371 3734.56958 120.966171 236017.25 120.972969 4635.54248 120.975052 7341.889648 137.59877 2542.700684 138.976517 7920.125488 140.079102 2739.019043 145.497803 2487.396484 180.087708 93634.234375 181.071609 3261.883545 202.069626 1582537.125 202.109039 11001.089844 216.986282 6127.186035 220.080338 9469.098633 234.997421 105187.898438 244.080048 3327.713379 253.008286 7461.6875 261.718445 2769.066406 282.035583 5241.470215 306.832825 2926.259521 334.111298 35977.996094 396.066803 3907.7229 414.077759 382967.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016356373 PEPMASS=312.13 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O5/c1-2-13-12-15-9-6(10(21)16-12)14-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16,21)/t5-,7-,8-,11-/m1/s1 INCHIAUX=NNQCGMWOZJYFTM-IOSLPCCCSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356373 SCANS=13346 69.034309 2314.764404 74.890427 2434.048096 78.970573 2417.681152 90.75309 2320.278564 92.553879 5357.776367 92.710136 2633.419678 104.834183 2613.602051 110.035477 4358.651367 115.038979 3676.156494 128.045593 6154.993164 129.564117 2841.936523 133.049118 9453.738281 135.030228 5008.349121 137.082916 5699.951172 144.548492 2976.469727 152.056107 14386.698242 153.040497 9895.30957 162.091415 6655.963867 163.061661 9497.759766 180.054718 32084.523438 180.061554 25491.5 180.087784 4306112.5 180.114166 24993.541016 180.120636 30780.976562 180.130783 11215.246094 181.071793 136798.34375 181.263962 2796.515869 232.09285 3071.768799 238.122467 8463.140625 241.495636 2835.629639 253.177444 3556.881348 280.16983 5601.725586 312.128906 14527.09082 312.198151 5199.824219 312.231445 12652.520508 END IONS BEGIN IONS TITLE=CCMSLIB00016356374 PEPMASS=334.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_Acetaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C12H17N5O5/c1-2-13-12-15-9-6(10(21)16-12)14-4-17(9)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16,21)/t5-,7-,8-,11-/m1/s1 INCHIAUX=NNQCGMWOZJYFTM-IOSLPCCCSA-N PUBMED=Acetaldehyde_Amine_batch4_P4_D3.mzML:scan:1457 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356374 SCANS=13347 50.516689 6885.985352 55.467911 2474.456787 56.906109 2716.106201 64.582947 3554.435547 71.98246 6110.277832 80.444344 2851.944824 85.018822 13950.481445 86.01519 4332.530273 92.550438 13218.212891 110.193459 3524.504639 144.053604 3555.9104 153.359085 3350.243896 158.668045 3621.375 202.030243 22598.310547 202.039383 17364.554688 202.069656 3657151.75 202.108704 24828.761719 220.080215 11222.139648 243.097321 4544.024902 319.02774 3973.126953 334.111572 1410894.625 334.195648 11580.916992 334.241394 5187.922852 334.309998 13975.782227 END IONS BEGIN IONS TITLE=CCMSLIB00016356375 PEPMASS=230.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(C)C(=O)O INCHI=InChI=1S/C12H23NO3/c1-3-4-5-7-11(14)8-6-9-13-10(2)12(15)16/h6,8,10-11,13-14H,3-5,7,9H2,1-2H3,(H,15,16)/b8-6+ INCHIAUX=HIIOXIIATFQRFL-SOFGYWHQSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:1067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356375 SCANS=13348 59.058449 2222.762695 59.061218 35915.398438 62.65831 1730.318115 69.070557 5205.947266 70.065742 3800.667725 71.082932 2453.95166 71.086304 19402.541016 72.081551 2581.986084 78.472198 2073.283691 81.034119 95575.796875 81.038254 1461.677734 81.070412 7071.117676 82.06559 4130.291992 82.702606 1829.028442 83.085823 5559.418457 88.03981 4474.695312 90.037781 3259.155273 90.055458 18690.314453 92.549957 4487.228027 92.554802 2015.036987 95.085876 3284.371338 99.080902 14019.213867 100.112694 2101.056152 102.055069 3234.257812 111.044113 2437.891602 114.091263 3248.823975 114.545311 2260.13501 116.070892 5137.836914 118.06514 2428.706787 118.086563 2372.473389 123.117081 5872.679688 126.127327 3463.936768 128.070557 4511.025879 139.135178 12700.768555 146.099899 2273.486816 150.05838 8305.719727 166.158646 29886.117188 172.132996 181774.484375 175.853729 1936.552856 184.169434 11346.808594 184.206421 5934.913086 189.124329 5308.761719 195.137589 4771.180176 198.148453 14920.102539 198.221786 5301.375977 202.162018 3564.161133 212.133942 2907.657715 212.164261 124527.734375 212.332275 2052.981201 213.112167 2925.975098 230.083908 4278.184082 230.137543 6477.483398 230.174835 46096.863281 230.211411 15183.242188 230.246613 12882.791992 END IONS BEGIN IONS TITLE=CCMSLIB00016356376 PEPMASS=287.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C14H26N2O4/c1-2-3-4-6-11(17)7-5-10-16-12(14(19)20)8-9-13(15)18/h5,7,11-12,16-17H,2-4,6,8-10H2,1H3,(H2,15,18)(H,19,20)/b7-5+ INCHIAUX=DTYLKKIVXLOBPO-FNORWQNLSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:1116 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356376 SCANS=13349 63.511051 2014.813477 65.060379 1934.403076 67.055008 15076.716797 69.070343 2281.592529 80.353142 2141.854004 81.033821 3517.709717 81.070541 54157.417969 82.073723 12191.088867 84.044983 20700.650391 84.081108 2515.930176 88.039551 2315.031494 90.97715 12756.770508 95.086037 4732.431641 96.089043 4379.588379 99.080353 2511.555664 100.112534 10124.52832 101.071053 4550.437988 102.037651 23804.341797 102.055122 5097.648438 103.041237 10463.770508 104.052696 3323.723633 105.056313 2993.206543 114.05526 44743.445312 116.070686 4215.100098 122.059486 2092.322021 123.116966 32033.892578 128.069656 4091.64209 130.033051 17614.384766 130.04039 3315.358154 130.049835 105597.085938 130.086273 19095.894531 131.034973 8821.915039 131.090149 12021.131836 133.031647 5752.830566 135.069611 2016.414917 137.132782 5398.325684 138.135513 6235.791992 139.135681 4014.318115 140.070221 6011.066406 140.143097 18773.433594 142.038834 4016.35376 142.04982 83388.257812 142.158936 96834.820312 150.058456 15356.561523 151.061295 4444.345703 156.065048 6594.572754 156.173752 5255.556641 160.058502 2086.63916 162.274231 2133.876221 168.065323 49247.722656 172.169266 10975.412109 178.158844 5437.115723 206.153778 35697.207031 219.071426 72613.117188 223.180573 19577.259766 224.163681 2882.996094 237.159134 3400.087158 241.271759 5167.159668 252.158905 56298.855469 252.197784 2702.491699 255.213715 2383.91333 269.185638 125850.710938 269.207153 2255.969971 269.215179 4939.227539 270.20755 2936.630859 270.240479 2831.355957 287.145172 2986.393555 287.197266 9626.104492 287.232178 112719.429688 287.271362 8174.157227 287.30423 2966.79126 END IONS BEGIN IONS TITLE=CCMSLIB00016356377 PEPMASS=315.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-4-5-6-8-13(19)9-7-10-17-11-14(20)18-15(12(2)3)16(21)22/h7,9,12-13,15,17,19H,4-6,8,10-11H2,1-3H3,(H,18,20)(H,21,22)/b9-7+/t13?,15-/m0/s1 INCHIAUX=QRZRBPZBUNPDBA-DHUMCFHWSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:906 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356377 SCANS=13350 51.699959 1888.757935 57.970341 1704.863281 63.913139 2145.371826 67.054863 8152.334473 68.050163 3031.826416 71.086128 3083.582275 72.081543 22212.244141 76.460327 2197.598145 81.070427 10402.686523 82.065628 10614.270508 85.0401 6943.378418 87.392677 2173.952881 87.530487 1963.790527 92.55043 3360.834473 95.926468 1941.588623 96.081337 21162.964844 97.101593 2249.249023 99.080719 4209.223145 107.085411 3328.256348 110.096237 4040.986084 118.08667 15096.514648 123.116966 3858.679932 129.10202 6868.938965 130.049423 5166.513184 139.135071 2750.639404 145.039124 2128.151611 145.133484 12841.170898 150.127777 6838.559082 152.143265 516182.90625 154.158813 3351.961914 167.117661 9523.521484 175.107803 7809.958496 180.138214 11942.137695 194.19046 8899.651367 198.149231 12854.641602 213.122864 6144.758789 240.195984 5587.632324 251.211441 191691.015625 272.888763 2693.393799 297.181061 3834.630127 297.216858 558403.75 297.285889 3731.749268 298.236908 5648.555664 315.234711 3775.621338 315.267212 4679.020508 321.230438 2429.966064 END IONS BEGIN IONS TITLE=CCMSLIB00016356378 PEPMASS=315.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNCC(=O)N[C@H](C(=O)O)C(C)C INCHI=InChI=1S/C16H30N2O4/c1-4-5-6-8-13(19)9-7-10-17-11-14(20)18-15(12(2)3)16(21)22/h7,9,12-13,15,17,19H,4-6,8,10-11H2,1-3H3,(H,18,20)(H,21,22)/b9-7+/t13?,15-/m0/s1 INCHIAUX=QRZRBPZBUNPDBA-DHUMCFHWSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:1009 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356378 SCANS=13351 54.509289 1940.517456 56.05056 1917.292969 57.519531 2050.307861 57.719189 1885.631104 59.929852 2129.99585 62.89101 2007.011963 63.71516 2273.764404 64.795937 2264.843262 67.054993 6312.793945 68.050087 2384.955078 69.070557 2989.753662 70.065941 2344.385742 71.086182 7301.080566 72.081444 20449.228516 81.070503 10039.688477 82.065773 14563.15625 85.040176 9426.095703 86.097023 4381.597168 92.550323 12451.888672 93.070442 3374.421875 96.044731 3590.464111 96.081146 20388.765625 99.081047 4871.757812 104.864891 2160.647949 110.281761 2189.75415 114.055122 2743.050781 118.086273 14356.041016 123.117363 3419.46582 128.107147 5816.914551 129.102554 8352.288086 130.050064 2546.1521 135.116257 2449.527344 140.795227 2788.9021 145.133362 24115.804688 150.127213 3192.563965 152.14328 466240.625 154.158615 3490.031982 155.013962 4806.870117 167.117722 8049.252441 171.112808 6900.72168 175.108551 5024.074707 176.221619 2248.353027 180.138687 7846.474121 194.189789 7711.462402 198.148483 13573.726562 210.67691 2406.751953 213.123581 4660.007812 237.805222 2494.110352 240.195099 6516.831055 247.102371 2361.946289 251.211502 178643.1875 251.249954 2780.393799 271.169617 4123.719727 297.216858 517720.71875 315.140045 4724.711914 315.178253 139714.75 315.236664 7187.016113 315.304291 3838.434814 END IONS BEGIN IONS TITLE=CCMSLIB00016356379 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@H]1CCSC1=O INCHI=InChI=1S/C13H23NO2S/c1-2-3-4-6-11(15)7-5-9-14-12-8-10-17-13(12)16/h5,7,11-12,14-15H,2-4,6,8-10H2,1H3/b7-5+/t11?,12-/m0/s1 INCHIAUX=ZBGKKSBJYUIPAD-NNBBPNBPSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356379 SCANS=13352 55.05547 10272.044922 56.050331 4501.555664 57.05827 2285.235596 57.070751 10102.21875 59.352581 2660.48877 64.550507 4833.60791 67.055077 8685.178711 67.137459 2324.658203 69.070663 107697.234375 70.065918 40884.46875 70.06958 3805.264648 71.086227 9142.402344 72.081383 3949.126221 77.374039 2259.245117 81.070297 14975.331055 82.065666 17242.550781 83.086166 86423.648438 84.081284 11893.345703 85.011223 8555.731445 86.097359 2919.425537 88.022301 19939.289062 90.037773 6675.893066 92.548264 2841.953369 92.553284 4154.712891 93.069847 2859.005615 95.085709 3527.375244 96.08139 5604.743164 97.101646 6928.642578 98.071648 6240.458496 99.026787 5835.135254 99.080833 9322.6875 100.021843 7816.098633 100.076103 36194.28125 100.1129 2630.525879 101.02977 33942.78125 102.03756 25343.007812 102.055313 6893.011719 105.069817 3403.832764 108.080711 2771.659668 114.055092 3578.158447 116.01651 3153.764893 116.070847 233917.390625 118.032318 5932.488281 119.0858 5211.527832 121.717178 2393.043457 122.10936 6614.006348 123.116951 8598.027344 125.041924 8673.118164 128.054657 6374.0625 128.070663 389287.71875 135.116714 2847.392578 138.127792 4661.787598 138.599564 2550.877441 139.135406 26881.822266 140.143036 18368.054688 141.12735 51169.214844 142.068436 3436.598633 143.142807 10837.753906 152.143173 12760.272461 156.04776 8771.357422 161.132202 4904.952148 166.15892 49138.769531 169.104218 13038.669922 178.158936 13548.092773 194.190277 230107.578125 195.120071 27484.302734 208.180969 15711.142578 212.14653 449829.15625 212.200592 71063.375 212.236374 7921.604492 217.078415 2582.678955 223.134659 2867.557129 226.180634 7784.62207 226.254898 2987.485596 230.156052 3878.19043 230.193832 6558.657227 231.205139 3048.270264 240.142105 274621.59375 240.19545 1272239.0 240.245407 7477.887207 258.149689 29488.083984 258.206085 2074098.375 258.263855 9596.423828 258.279572 16797.818359 264.194153 2475.831787 274.788605 3247.15332 END IONS BEGIN IONS TITLE=CCMSLIB00016356380 PEPMASS=258.152 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@H]1CCSC1=O INCHI=InChI=1S/C13H23NO2S/c1-2-3-4-6-11(15)7-5-9-14-12-8-10-17-13(12)16/h5,7,11-12,14-15H,2-4,6,8-10H2,1H3/b7-5+/t11?,12-/m0/s1 INCHIAUX=ZBGKKSBJYUIPAD-NNBBPNBPSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:455 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356380 SCANS=13353 53.036411 8939.102539 55.053261 6548.231934 55.055981 9270.825195 56.048031 6425.282227 56.05098 50426.359375 57.05875 11289.405273 57.071159 3653.218994 57.425419 2133.406738 58.599499 2368.162109 60.034908 3858.430176 61.01194 5520.074219 67.051903 5958.439941 67.055687 32451.933594 69.071342 33795.03125 70.066544 14400.374023 71.050346 2989.249268 71.061577 4868.564941 71.074249 4705.259766 71.08625 58712.203125 72.082123 3372.657715 73.012169 21232.533203 75.027443 6474.862305 79.055656 12741.75293 80.050682 5270.050293 81.045761 4242.960938 81.066132 4006.046143 81.070503 76335.773438 82.065758 103696.148438 83.086281 22208.779297 84.082047 4177.98291 85.006409 3351.116455 85.011223 57421.644531 85.089867 12469.207031 86.072372 5269.873535 86.097023 21130.595703 87.026772 13135.952148 88.017036 5048.416992 88.022133 169164.640625 89.042824 2998.470947 90.037773 43357.753906 91.05542 9769.076172 92.553909 11122.120117 93.070518 26534.480469 93.125671 2692.090332 94.066383 8103.000977 95.086014 22191.050781 96.0812 31025.246094 97.011436 4870.292969 97.102089 10367.197266 98.071671 38202.285156 99.026802 30542.378906 99.080917 50863.96875 100.022003 83071.945312 100.076553 5906.867188 100.113129 8188.531738 101.006897 2981.368896 101.02037 5519.192871 101.023613 8170.774414 101.029778 305406.375 101.043266 4674.644043 101.461929 2954.248291 102.03759 163416.796875 102.055908 5615.12793 105.070374 18246.064453 107.086441 10455.905273 108.080971 34014.953125 109.102097 11004.876953 110.097351 11859.348633 111.026756 5371.215332 113.042053 20097.306641 114.037819 11932.237305 114.12867 3879.478516 115.057983 6231.15332 116.016769 14233.860352 116.053703 13029.3125 116.070778 36863.492188 116.077423 3483.324951 118.032631 31518.267578 119.085716 29044.919922 121.102112 11200.246094 122.096458 4442.63916 122.109093 32962.492188 123.116997 45084.824219 124.112396 4987.442383 125.041946 77345.234375 126.128601 9401.987305 127.058182 6846.144531 128.053024 60019.710938 128.061142 4968.110352 128.070648 68607.578125 130.032394 17090.261719 130.08667 3830.14209 133.101746 11264.614258 133.125031 3176.799316 135.116928 25650.068359 136.111755 3275.422363 137.133179 7317.405762 138.127655 14805.147461 139.057358 26480.388672 139.065567 2378.495361 139.124023 4312.349609 139.135468 238358.125 140.143326 99855.0625 140.154297 4059.437744 141.073471 3429.862305 141.127167 27016.572266 142.06839 28687.755859 143.089035 11216.640625 143.143494 9600.175781 144.048096 3202.142822 149.300461 2797.280029 150.12851 8275.65332 152.052765 4293.931641 152.14325 108253.28125 152.155258 5000.190918 153.073135 3645.767334 156.047501 59861.363281 156.084427 14773.167969 157.104904 5561.870117 160.079422 6632.894043 161.132294 55092.148438 164.1436 6244.733887 166.158905 379853.21875 167.088593 3970.11377 169.089584 3796.116455 169.104446 100832.171875 178.158813 86106.0 181.169617 8334.979492 183.119751 5512.736816 184.115204 9341.426758 184.169144 5054.532227 185.136948 4815.124023 185.200699 5825.838867 191.153961 6158.659668 194.190536 38367.585938 195.120148 187666.671875 195.135071 2508.230957 206.153732 9717.646484 208.160843 3655.547607 208.180786 74454.273438 210.130356 10191.999023 212.031982 3305.174805 212.146561 3212052.0 212.164032 46147.710938 212.187881 26254.939453 212.200714 22371.472656 212.236755 9974.75 213.195038 6105.254395 222.130463 11831.111328 223.180252 4810.776855 231.205704 11087.170898 240.112198 7908.455078 240.141388 1728342.375 240.164673 25721.435547 240.193573 228586.5625 258.148926 4554.789551 258.204468 335380.4375 258.277161 23028.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016356381 PEPMASS=272.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H29NO3/c1-4-6-7-9-13(17)10-8-11-16-14(15(18)19)12(3)5-2/h8,10,12-14,16-17H,4-7,9,11H2,1-3H3,(H,18,19)/b10-8+/t12-,13?,14-/m0/s1 INCHIAUX=PQOSPSRBTMIUGQ-OUUVOGGOSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356381 SCANS=13354 50.321369 6929.287109 53.03587 8919.017578 55.053131 16441.919922 55.055489 34895.773438 56.0504 50776.03125 57.070679 19218.257812 57.169418 6843.348145 60.034279 9190.870117 67.054916 32178.068359 68.040329 41602.4375 68.050461 13841.972656 68.054314 14136.232422 69.070663 272587.0625 70.065903 168076.421875 73.011627 16871.433594 81.070633 58708.6875 82.065742 18825.259766 83.073463 33858.304688 83.081383 10460.573242 83.086113 187319.296875 84.08149 44113.65625 84.183823 9157.098633 84.214203 8837.871094 85.010872 9086.337891 87.026863 29322.603516 88.022133 180424.90625 90.037613 10521.861328 92.553329 22420.496094 95.086128 12296.353516 96.081329 64338.878906 97.089317 13843.373047 97.101578 21869.052734 101.029678 11941.755859 101.042358 19189.306641 102.03759 1040202.1875 102.043221 11688.332031 102.044823 15266.242188 102.049156 16488.552734 102.055351 341865.4375 102.062462 15988.257812 110.096611 14846.594727 113.042168 22681.595703 114.037483 576880.8125 114.045662 21383.759766 114.055099 33320.941406 114.084221 15695.318359 114.091637 184463.5 116.053261 13380.618164 116.070763 27683.876953 122.342377 10245.428711 123.116737 51494.019531 127.057854 15722.547852 128.070663 31868.443359 129.0728 16211.235352 130.032181 378842.25 130.086273 856597.0625 130.094406 13001.256836 131.01683 10642.020508 134.063522 13961.702148 135.949417 9625.929688 138.127716 42986.75 139.135544 86816.828125 140.143433 107025.53125 141.127029 11957.575195 142.032043 45554.117188 142.068146 42229.175781 142.086197 916465.625 143.143097 106585.835938 144.047546 25416.142578 146.063278 99305.15625 148.042603 308868.90625 152.143311 29468.410156 155.141937 13840.333008 156.084183 12653.000977 157.104599 195425.609375 160.042435 25496.847656 161.131653 17280.769531 162.058258 114856.945312 166.144409 14255.504883 166.158936 437676.15625 169.10466 55435.699219 171.119812 22046.029297 174.058228 980915.1875 174.080399 13613.271484 176.073517 11054.270508 178.15921 28402.681641 183.119934 19298.251953 184.114685 25779.607422 185.136749 23618.775391 188.074402 11302.905273 194.175903 12854.166992 194.190262 764375.875 195.1203 33551.257812 206.155106 20590.605469 212.146576 4366861.0 212.200439 271692.25 240.141357 1731019.375 244.173157 167218.875 244.209702 12912.767578 254.156708 30436.185547 254.211197 3092635.0 257.976532 11214.225586 272.088715 58941.8125 272.105652 136006.6875 272.120056 75789.125 272.167725 19058896.0 272.220123 5505489.0 272.266602 32876.480469 272.282684 53597.253906 272.297119 19750.962891 END IONS BEGIN IONS TITLE=CCMSLIB00016356382 PEPMASS=272.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C15H29NO3/c1-4-6-7-9-13(17)10-8-11-16-14(15(18)19)12(3)5-2/h8,10,12-14,16-17H,4-7,9,11H2,1-3H3,(H,18,19)/b10-8+/t12-,13?,14-/m0/s1 INCHIAUX=PQOSPSRBTMIUGQ-OUUVOGGOSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356382 SCANS=13355 52.436401 1722.179321 55.055302 1819.775391 56.05019 1998.554321 58.065941 2554.110107 67.054848 2358.466309 68.05481 2423.3125 69.070641 5568.695801 70.065987 2624.243408 71.03743 2132.013916 72.081337 5010.73291 81.070396 7584.746094 82.065559 4414.509766 83.086014 4497.403809 84.044769 2443.374268 84.076424 2472.446533 84.081421 50242.027344 86.096909 7790.286133 93.352409 2246.307861 96.081383 5747.291992 100.112473 4213.26416 102.037491 8702.325195 102.086693 2426.886963 102.091782 53909.523438 114.055077 4720.924316 118.924698 6698.917969 121.064888 6686.675781 123.11689 9075.59082 124.086922 4382.10791 126.127449 3950.225098 130.031952 2443.589844 130.049515 3475.582275 130.086365 140320.140625 130.094452 1497.182129 136.112549 3948.067871 139.135284 21864.595703 140.143341 37561.433594 141.127548 17628.193359 142.049347 11510.726562 144.102554 3432.237549 148.04277 3313.134521 154.158081 2364.586182 155.142807 3527.325928 156.138016 6959.785645 161.082443 3697.735107 166.15889 7331.723633 170.116776 3005.012939 174.987396 2750.050049 194.190125 17537.306641 198.148026 3513.182129 205.164551 2283.292725 212.146271 14932.070312 212.164429 3218.154053 212.200821 19736.953125 224.237869 3347.549072 226.216507 245926.9375 226.251572 61419.230469 233.222321 3458.030518 237.14975 2304.54126 240.145584 10902.135742 240.195602 331857.46875 244.172638 8054.849609 254.17627 14886.522461 254.212112 4572.960938 254.249557 2747.519531 272.141632 6279.224609 272.168335 47466.808594 272.184723 4798.26416 272.221832 1026769.8125 272.254211 64282.769531 272.295868 14674.641602 END IONS BEGIN IONS TITLE=CCMSLIB00016356383 PEPMASS=290.177 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H27NO3S/c1-3-4-5-7-12(16)8-6-10-15-13(14(17)18)9-11-19-2/h6,8,12-13,15-16H,3-5,7,9-11H2,1-2H3,(H,17,18)/b8-6+/t12?,13-/m0/s1 INCHIAUX=PTXVKUPBITUAEM-NMXKZVSUSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356383 SCANS=13356 55.052792 3337.712891 55.055019 19548.408203 56.050308 5294.888184 57.070808 3034.087646 59.049999 5456.067383 67.055023 146182.734375 67.058113 2475.08252 69.034264 7123.967285 69.070541 7262.95459 71.049812 10672.749023 71.086258 7927.48291 73.065437 5820.972168 79.054932 4491.509277 81.070534 469359.875 81.074043 8801.625 82.065643 3117.452637 83.086182 24528.105469 85.065361 6591.021484 86.705391 2176.552002 88.022163 2574.070557 90.037727 48564.761719 91.594429 2067.412842 92.553391 3315.751221 95.086021 12395.325195 97.101723 13292.21875 99.080841 13622.280273 100.021896 15056.259766 102.037643 14390.958008 102.055313 8882.855469 115.039177 34199.832031 116.070877 5594.521484 118.032379 46558.488281 123.116951 915143.8125 130.032227 6660.891602 130.086899 3752.187256 132.047836 48631.230469 138.127869 3227.840088 139.111862 17654.898438 139.135147 7480.248535 140.114929 3528.348389 140.143433 4186.927246 141.11879 16032.130859 141.127274 709407.3125 144.047302 2874.367432 148.042923 13352.038086 149.046463 3443.461426 150.038864 8593.073242 150.058273 473116.25 151.832367 2338.785645 155.143539 3124.575195 162.058411 9865.53418 166.159225 6159.629395 171.089905 2100.861816 171.10141 82579.367188 212.146744 25402.152344 212.164627 3998.948486 217.107208 5468.300293 230.156693 13657.666992 240.141357 8282.389648 240.195236 4841.93457 272.168365 98844.578125 273.169495 13997.65332 290.178619 120741.1875 290.233582 22800.4375 290.268829 10377.59668 END IONS BEGIN IONS TITLE=CCMSLIB00016356384 PEPMASS=290.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H27NO3S/c1-3-4-5-7-12(16)8-6-10-15-13(14(17)18)9-11-19-2/h6,8,12-13,15-16H,3-5,7,9-11H2,1-2H3,(H,17,18)/b8-6+/t12?,13-/m0/s1 INCHIAUX=PTXVKUPBITUAEM-NMXKZVSUSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:367 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356384 SCANS=13357 52.435711 262239.71875 55.055241 841746.1875 56.050449 1069662.75 57.061939 299638.84375 59.05011 524349.5 59.75198 335708.71875 66.085533 281839.75 67.055023 3313410.25 69.070587 2472045.5 71.049896 3911653.25 71.086327 2794923.0 72.543556 462663.96875 73.012009 494024.125 81.070503 11834252.0 82.065811 1667556.125 83.08638 669308.9375 85.065498 1132102.375 89.060173 1003243.4375 90.037727 9747233.0 92.548782 778274.1875 92.554764 590201.5625 95.086098 1831445.625 96.081482 417904.1875 96.189003 302395.53125 97.101723 1489185.0 99.080856 4993823.0 101.02977 473600.53125 102.037613 73117360.0 104.053169 2785435.25 111.116928 690886.5 116.310699 317131.6875 118.032341 23809986.0 123.116943 10014173.0 130.032135 41303520.0 139.135498 2261280.75 140.143372 1339911.625 141.127274 55736328.0 143.143021 13748936.0 155.142929 3369132.0 156.047852 921930.6875 166.144684 680258.5625 166.158905 21610760.0 173.153488 5015424.0 196.169922 718837.625 212.146561 68839352.0 222.542847 346923.375 228.196579 804502.75 230.157242 3733602.75 232.148849 360275.59375 240.141357 71409520.0 244.172806 8401620.0 258.151917 2881482.0 262.183289 14291611.0 272.167542 33046082.0 290.109772 1364002.5 290.17807 205082656.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356385 PEPMASS=312.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 5) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C14H27NO3S/c1-3-4-5-7-12(16)8-6-10-15-13(14(17)18)9-11-19-2/h6,8,12-13,15-16H,3-5,7,9-11H2,1-2H3,(H,17,18)/b8-6+/t12?,13-/m0/s1 INCHIAUX=PTXVKUPBITUAEM-NMXKZVSUSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356385 SCANS=13358 50.17955 6086.406738 57.21339 5863.98291 78.038223 28369.242188 78.042374 9116.419922 91.674278 6340.879395 92.552338 26489.886719 102.69828 7027.275879 140.037247 11346.931641 141.127075 12176.793945 152.037506 29068.693359 170.092163 7281.969727 207.186386 8824.111328 234.19754 35953.152344 238.177628 124530.03125 252.206848 23118.513672 266.17215 9433.233398 284.165344 189501.9375 307.360413 8767.1875 312.042358 16611.339844 312.063568 30151.386719 312.08432 91515.71875 312.100037 56909.890625 312.159943 12362334.0 312.219391 144468.734375 312.23053 45425.113281 312.238373 50968.835938 312.320709 12421.398438 312.362274 32480.552734 END IONS BEGIN IONS TITLE=CCMSLIB00016356386 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C18H27NO3/c1-2-3-5-11-16(20)12-8-13-19-17(18(21)22)14-15-9-6-4-7-10-15/h4,6-10,12,16-17,19-20H,2-3,5,11,13-14H2,1H3,(H,21,22)/b12-8+ INCHIAUX=XFIRFISHWSPTOO-XYOKQWHBSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:998 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356386 SCANS=13359 51.085579 1665.23938 53.256981 2231.116455 67.05587 4038.481689 69.071312 2735.593994 71.087257 21313.333984 81.071716 12403.173828 82.066887 7709.981445 91.055977 21367.21875 92.550774 8160.427734 92.556091 2634.148926 92.641617 2009.675537 93.071327 3821.546875 95.086922 5456.022461 95.981796 2224.085938 99.082092 15948.849609 103.055458 4889.157715 105.071136 5630.029297 107.050583 3418.224854 117.070847 4153.315918 117.490578 2488.5 120.068611 4196.585449 120.072731 9097.209961 120.080963 182547.84375 121.06572 4217.07373 122.110008 3185.821045 123.117821 5693.609375 124.259758 2366.118164 129.069885 11619.166016 130.066071 3367.590576 131.049118 12621.579102 131.086533 3203.76001 132.081284 5871.472168 139.113068 7112.339844 139.135361 26183.388672 140.144348 7146.594727 141.070541 3866.029785 141.128433 5226.50293 143.086792 3524.799561 149.061264 7712.650879 150.118011 3824.17627 150.127304 11475.956055 155.086792 2545.792969 158.097412 7564.516113 164.071228 4927.131836 166.086197 70860.429688 169.102264 3088.240234 170.093445 2824.55127 171.139023 7769.303711 172.112946 5734.724121 176.071716 7219.036621 190.148315 2988.945801 191.121948 4355.132812 198.000961 2503.86499 204.102814 4399.59375 208.396149 2918.565186 216.142365 3346.833008 217.169434 3243.668945 225.165665 3149.964844 232.181 6531.455078 233.164871 8645.376953 242.190002 113336.929688 260.175507 11809.15625 260.200745 9564.615234 262.19101 96498.546875 270.186798 2539.938721 278.185577 32211.683594 288.195465 365808.40625 306.18042 566248.0 306.27771 9807.205078 END IONS BEGIN IONS TITLE=CCMSLIB00016356387 PEPMASS=256.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C14H25NO3/c1-2-3-4-7-12(16)8-5-10-15-11-6-9-13(15)14(17)18/h5,8,12-13,16H,2-4,6-7,9-11H2,1H3,(H,17,18)/b8-5+ INCHIAUX=UAZVVAGWDQLXLN-VMPITWQZSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:1035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356387 SCANS=13360 54.057732 4119.195312 55.055092 11431.142578 59.211899 3599.866211 59.543781 15093.356445 59.546539 7033.100098 59.815681 3473.142578 67.054947 35422.902344 67.225616 3093.643311 67.971512 3894.050049 68.050262 34571.25 69.070618 28368.568359 70.06588 237770.578125 71.086243 143078.21875 75.871559 3940.735596 81.070488 87493.140625 83.086052 18061.115234 91.054703 21737.103516 92.550209 4754.877441 94.06604 5816.596191 95.085808 4305.293457 96.0812 8872.883789 99.080818 99057.734375 100.07608 32856.1875 108.080856 14066.297852 110.287048 3836.469482 114.055183 337091.59375 114.1026 25972.097656 115.105888 14454.178711 116.070778 306061.28125 116.077606 5253.562012 120.080673 12622.448242 121.064453 9535.385742 121.088547 4937.280762 122.096367 30796.591797 123.11676 36902.179688 126.091164 11749.422852 128.070618 195427.84375 128.080261 6437.07373 136.07547 6473.837402 136.112015 42424.75 140.070984 4143.532715 141.127289 25804.232422 142.085999 12302.758789 150.091721 4770.310059 150.128296 5486.402344 154.08609 341027.75 164.142685 5192.428223 166.15918 9441.244141 167.094086 4221.379395 168.101822 23584.044922 190.159027 5058.858887 192.019012 4604.143555 192.174576 499545.15625 194.190506 9852.271484 196.206741 5322.964355 197.208847 21045.591797 210.184906 156890.90625 210.21817 9214.250977 220.169983 5135.43457 228.17804 6471.641602 238.101761 8092.675781 238.115753 18009.40625 238.1297 50464.8125 238.139893 39441.335938 238.179825 6798248.5 238.219971 35698.214844 238.230011 47688.367188 238.244659 14041.108398 256.133362 14838.229492 256.190308 1117338.875 256.233887 9209.46875 256.259064 28693.876953 256.297485 44093.664062 END IONS BEGIN IONS TITLE=CCMSLIB00016356388 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C14H27NO3/c1-4-5-6-8-12(16)9-7-10-15-13(11(2)3)14(17)18/h7,9,11-13,15-16H,4-6,8,10H2,1-3H3,(H,17,18)/b9-7+ INCHIAUX=RJQSKSPNULYBRI-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:273 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356388 SCANS=13361 50.05407 16707.164062 51.41782 16070.197266 52.994518 18644.035156 55.054951 118651.390625 56.05032 22631.048828 57.070648 101937.125 60.04781 33208.382812 64.550529 42164.148438 67.055008 18331.691406 69.070648 1259617.5 69.073578 21727.880859 69.074516 33460.003906 70.065826 462865.34375 71.086281 52552.257812 72.337402 26269.224609 78.518677 18170.753906 79.111794 20132.564453 81.070587 71065.046875 82.065948 61322.839844 83.086121 932134.5625 84.081421 153993.921875 85.011253 43686.34375 86.096657 27777.898438 88.021927 67437.289062 89.973503 20671.603516 90.037857 25125.017578 92.550812 80069.15625 97.101463 38224.167969 99.080933 56535.453125 100.022049 49924.261719 100.076019 320555.0 101.029823 160287.3125 102.037498 86470.351562 114.055054 39803.863281 116.070824 2421198.5 118.087646 24472.486328 123.116943 25180.072266 125.132607 37531.492188 128.054871 58373.417969 128.070633 4097877.0 128.090515 27719.898438 130.031464 22248.074219 139.13562 102671.953125 140.143494 55046.832031 141.127228 290608.46875 143.142868 99586.25 152.143204 63378.335938 156.047409 25866.103516 166.159241 217184.140625 169.104553 42872.5 178.15918 58130.09375 194.190186 2394443.25 195.119965 75955.789062 197.908142 22043.804688 208.180649 42127.96875 212.146454 1728201.125 212.200592 779013.0 212.236679 20330.96875 240.143295 1070318.375 240.1689 62286.222656 240.195435 13156860.0 244.021103 24923.474609 258.149902 153263.75 258.160492 129452.007812 258.206085 19746748.0 258.249207 80471.34375 258.26297 138226.515625 268.41861 28162.550781 276.395203 21987.611328 END IONS BEGIN IONS TITLE=CCMSLIB00016356389 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C14H27NO3/c1-4-5-6-8-12(16)9-7-10-15-13(11(2)3)14(17)18/h7,9,11-13,15-16H,4-6,8,10H2,1-3H3,(H,17,18)/b9-7+ INCHIAUX=RJQSKSPNULYBRI-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:995 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356389 SCANS=13362 55.053139 42694.867188 55.055389 113534.546875 57.070751 42837.558594 58.437321 21379.570312 60.048031 44341.15625 64.550461 64026.207031 69.070641 1213197.375 69.074516 36632.128906 70.065826 483918.125 70.069633 34795.582031 71.08625 32456.689453 72.081551 68252.679688 83.086121 931979.5 83.482002 25387.929688 84.081512 144075.53125 92.550987 49997.800781 97.101479 56255.316406 98.275902 31752.304688 99.081017 35849.746094 100.076073 374508.71875 114.055634 59013.996094 116.070808 2524662.0 118.08651 34623.0 125.132782 73777.875 128.070648 4377951.5 143.142838 76081.703125 166.857025 26337.439453 191.42363 36499.371094 194.16391 46396.925781 194.190231 2562154.0 212.200668 829792.75 220.705246 29221.554688 240.145691 79583.03125 240.19545 16416230.0 258.133881 55028.089844 258.149719 192279.484375 258.161072 181264.546875 258.206085 26525386.0 258.250336 87494.140625 258.263 178548.53125 258.279175 76593.945312 END IONS BEGIN IONS TITLE=CCMSLIB00016356390 PEPMASS=280.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_4-Hydroxy-2-nonenal (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C14H27NO3/c1-4-5-6-8-12(16)9-7-10-15-13(11(2)3)14(17)18/h7,9,11-13,15-16H,4-6,8,10H2,1-3H3,(H,17,18)/b9-7+ INCHIAUX=RJQSKSPNULYBRI-VQHVLOKHSA-N PUBMED=4-Hydroxy-2-nonenal_Amine_batch1_P1_D8.mzML:scan:997 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356390 SCANS=13363 52.491051 2106.222656 56.676929 2380.927979 60.423561 1814.269775 69.354988 2114.823486 70.045647 4439.099121 81.033943 5610.686035 92.550941 8593.657227 124.086601 3076.828125 124.575684 2504.759521 134.143478 2903.272705 138.052444 7136.058594 154.158875 2955.311279 212.200546 28692.525391 232.156143 2411.761963 234.179413 42971.945312 236.211975 5293.648438 247.431412 2912.821777 262.176727 14624.828125 280.123779 17566.896484 280.136444 10237.34668 280.187958 2354311.75 280.238831 14813.922852 280.251465 15299.316406 280.270264 8051.205566 303.706055 2674.916992 END IONS BEGIN IONS TITLE=CCMSLIB00016356391 PEPMASS=252.173 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCP(=O)(O)O INCHI=InChI=1S/C11H26NO3P/c1-2-3-4-5-6-7-8-9-12-10-11-16(13,14)15/h12H,2-11H2,1H3,(H2,13,14,15) INCHIAUX=AWUVFHPTAIZDOC-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1639 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356391 SCANS=13364 51.782139 1545.05188 54.55434 1782.302246 58.065971 21085.400391 59.436291 1660.255371 59.799931 1616.898071 63.060169 2266.714355 91.054466 5923.005371 92.55127 2700.459961 94.070023 2331.935791 95.060722 12746.181641 97.005234 5823.879395 104.87027 1955.914673 109.005432 2232.604736 116.07045 5544.29248 117.07003 196129.296875 117.076843 3098.779053 117.082237 2842.424561 121.063812 3039.297852 126.031601 13747.989258 127.034782 7853.744629 127.911873 2258.552734 134.09613 4208.09082 148.013351 4179.061035 156.174301 5970.675781 158.190353 8373.088867 169.99498 7729.601074 170.190048 210619.78125 171.303986 1982.07373 184.001328 51658.9375 194.150314 2369.019531 211.116089 8035.766113 250.227295 6975.453125 252.13446 2092.608398 252.172897 129148.953125 252.19931 6380.410156 252.242966 761709.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356392 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-11-14-18-16(17(19)20)15-12-9-8-10-13-15/h8-10,12-13,16,18H,2-7,11,14H2,1H3,(H,19,20) INCHIAUX=YJIVMHPQQDSLLD-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:900 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356392 SCANS=13365 50.980492 283150.21875 52.675301 308603.09375 57.070831 1292493.5 57.308689 325562.0 69.55175 500016.90625 71.086159 2080326.0 79.054893 7921524.0 79.059517 264260.53125 85.097443 340225.1875 85.101608 1922698.625 91.054733 897811.4375 92.551147 1586545.625 95.049767 1821780.625 106.065437 6497795.5 107.049454 31407882.0 120.080963 1516548.0 123.044167 553788.5 131.049362 1752403.375 135.022552 1151653.125 135.043991 145474048.0 137.059418 625259.9375 138.834824 410845.9375 142.158997 4757061.5 144.174591 58928756.0 145.064911 1252267.875 149.047195 456569.15625 149.059601 23638980.0 149.071884 634482.75 151.07547 1331406.75 152.071014 1965493.75 153.054626 1206854.875 159.080078 477176.75 163.07518 9842945.0 177.090714 1421267.5 181.829803 383154.28125 196.891647 398700.15625 232.205658 136452160.0 232.253189 671159.5625 261.18457 13554957.0 275.815918 370411.28125 278.147675 1516530.125 278.162811 1038568.375 278.21106 216692096.0 278.273438 1436127.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356393 PEPMASS=300.193 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C17H27NO2/c1-2-3-4-5-6-7-11-14-18-16(17(19)20)15-12-9-8-10-13-15/h8-10,12-13,16,18H,2-7,11,14H2,1H3,(H,19,20) INCHIAUX=YJIVMHPQQDSLLD-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:836 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356393 SCANS=13366 92.55394 11919.87207 93.242523 2056.796875 128.047104 64232.039062 129.030975 30763.826172 130.062164 3075.46582 146.058289 2418.858154 157.013321 3824.322998 157.025803 53618.074219 160.075195 3524.77124 164.070328 6630.945312 175.036438 9865.759766 186.090836 2426.287354 187.085922 20675.222656 209.851379 2435.216064 270.183777 2411.925537 271.188873 15377.101562 272.201294 2804.745117 284.201111 14251.213867 300.157501 4448.842285 300.1922 212485.75 300.285797 4021.444824 300.324615 3261.499023 END IONS BEGIN IONS TITLE=CCMSLIB00016356394 PEPMASS=353.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H28N2O5/c1-2-3-4-5-6-7-8-11-19-15(18(22)23)12-14-9-10-17(21)16(13-14)20(24)25/h9-10,13,15,19,21H,2-8,11-12H2,1H3,(H,22,23)/t15-/m0/s1 INCHIAUX=FBHFILAAVYVXDR-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:614 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356394 SCANS=13367 50.911961 12865.125977 54.503571 10183.333008 57.070789 189732.9375 59.727959 12769.237305 65.162598 14213.238281 69.070251 14552.173828 71.082703 16590.953125 71.086304 291523.53125 76.798866 26417.1875 85.101738 269847.8125 88.039879 19367.326172 88.300056 28857.232422 91.166809 15726.286133 92.550034 94677.171875 93.034119 16022.608398 108.044678 17653.730469 117.044762 114415.515625 120.044792 20246.509766 120.057213 15764.088867 133.051926 43364.617188 135.055161 43053.15625 136.03923 124597.375 136.604477 13009.99707 142.158981 17633.318359 144.174515 358411.125 146.036545 13762.824219 148.039032 85227.453125 152.035324 17612.242188 154.158951 16611.054688 156.174667 15477.259766 163.050125 18563.714844 164.020157 24728.568359 164.033981 459438.84375 164.047348 33769.828125 166.049622 626183.8125 168.014526 30914.117188 168.028946 907005.375 180.955917 13374.720703 181.060516 4187635.5 182.044632 17964.748047 192.028152 29942.212891 195.076172 1094731.625 200.16394 25205.357422 207.641464 15561.741211 210.039505 646854.0625 210.06015 17460.945312 223.071045 60093.746094 227.065872 472022.1875 307.20108 13102442.0 307.258453 80194.945312 307.274475 73452.164062 335.193726 49464.085938 339.345154 16644.294922 353.206482 14028077.0 353.296875 78866.789062 END IONS BEGIN IONS TITLE=CCMSLIB00016356395 PEPMASS=353.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C18H28N2O5/c1-2-3-4-5-6-7-8-11-19-15(18(22)23)12-14-9-10-17(21)16(13-14)20(24)25/h9-10,13,15,19,21H,2-8,11-12H2,1H3,(H,22,23)/t15-/m0/s1 INCHIAUX=FBHFILAAVYVXDR-HNNXBMFYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:265 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356395 SCANS=13368 50.266869 12574.391602 54.307049 14102.077148 55.134441 14418.762695 57.07082 245889.640625 65.984863 15174.011719 71.082603 30588.207031 71.086258 445073.125 76.798859 40848.71875 80.050133 19440.003906 85.1017 349113.46875 88.039703 49958.351562 88.299911 40505.609375 90.033691 17618.566406 91.054916 37136.425781 92.548721 60827.523438 92.555267 46798.09375 93.033539 17011.175781 103.292877 17035.074219 105.070297 47826.4375 106.041611 35189.386719 108.044273 22358.470703 117.045036 151763.53125 118.04129 20555.742188 120.057533 22227.222656 133.052124 42167.96875 134.035934 32234.039062 135.055023 58167.046875 135.75174 19532.167969 136.039307 174687.53125 139.944061 17851.1875 142.158386 22671.566406 144.174591 509195.5625 145.041138 23970.203125 146.02356 17017.273438 146.036041 23976.398438 146.047562 36873.851562 148.039536 121307.992188 154.158813 26371.339844 156.174194 43978.621094 163.049591 40988.859375 164.020248 33074.351562 164.034042 591265.5 166.049667 868043.5 168.028976 1407433.625 181.060577 6181194.5 182.044998 27305.652344 192.029099 55066.1875 195.050354 24498.421875 195.076279 1576600.625 200.163116 32810.640625 209.056015 22910.451172 210.039459 960506.5 213.527634 18811.535156 223.07074 108936.6875 227.043213 30438.246094 227.065765 630026.75 307.127258 102674.453125 307.201141 18088936.0 307.258636 86701.101562 307.27475 107962.5625 335.19519 70083.09375 353.206482 19619024.0 353.298431 141761.796875 353.348907 41008.347656 END IONS BEGIN IONS TITLE=CCMSLIB00016356396 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C20H32N2O/c1-3-4-5-6-7-8-9-13-21-14-12-17-16-22-20-11-10-18(23-2)15-19(17)20/h10-11,15-16,21-22H,3-9,12-14H2,1-2H3 INCHIAUX=GMSNGULXGJWQIR-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356396 SCANS=13369 51.984791 24952.353516 60.001308 24098.179688 62.01297 21934.677734 63.168968 32316.021484 63.96896 26943.533203 67.323608 29785.681641 69.070633 43867.382812 71.086563 32696.310547 78.265694 27320.621094 84.225937 29579.564453 85.101768 38530.445312 92.549538 97384.210938 103.055313 29934.050781 115.054573 56723.261719 116.605507 29855.287109 117.057259 37272.695312 117.069817 66866.375 118.065208 42226.683594 130.064529 250157.0625 131.072479 247963.21875 133.052399 42930.078125 139.947861 31419.003906 142.065369 122723.265625 143.072723 453647.9375 144.080444 179439.265625 144.174484 64728.257812 146.009491 32877.082031 146.096649 70164.078125 147.067734 139481.484375 147.080399 116602.4375 148.075531 1375212.75 148.087585 44560.5 156.14798 125467.460938 156.153824 109377.039062 156.174576 22681276.0 156.201233 148305.90625 156.208282 50708.976562 159.047653 50138.699219 159.067719 1960873.5 159.081146 45914.613281 160.075943 51342.125 162.054688 112260.882812 162.063309 108402.03125 162.091156 17337136.0 162.11261 71808.984375 162.119247 119777.90625 170.189697 59019.550781 172.980759 37633.246094 174.026627 41437.351562 174.03215 55601.707031 174.059631 505012.5 174.066788 466211.5 174.091202 82471232.0 174.11618 411430.46875 174.122665 539413.5 174.131882 198942.09375 174.140884 117522.773438 174.148529 64405.011719 175.213379 47791.375 228.142914 33181.324219 241.332336 27446.890625 272.14032 33292.394531 288.222412 92139.476562 300.223206 255574.40625 313.405457 28464.720703 317.25827 9330198.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356397 PEPMASS=317.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C20H32N2O/c1-3-4-5-6-7-8-9-13-21-14-12-17-16-22-20-11-10-18(23-2)15-19(17)20/h10-11,15-16,21-22H,3-9,12-14H2,1-2H3 INCHIAUX=GMSNGULXGJWQIR-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:507 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356397 SCANS=13370 64.978241 3393.947266 75.750961 3586.337158 76.630676 3735.483887 92.551437 26433.535156 128.041077 3961.316406 130.06517 9942.525391 131.072922 15387.59668 143.072571 22857.199219 144.080521 13551.09375 147.067764 7464.924316 147.080658 6259.390625 148.07547 72436.015625 156.174545 1314118.75 159.067703 108679.851562 160.075684 10466.770508 162.055435 21250.150391 162.091141 947914.75 170.190048 22786.867188 174.033096 7645.308594 174.059586 31416.15625 174.066925 19700.525391 174.091171 4634225.0 174.122498 30775.126953 174.130966 11224.227539 175.095337 6196.741699 181.048172 4110.209961 216.21991 4339.759277 230.603958 3634.804199 231.497818 4130.94873 288.221527 7290.321777 300.222839 74718.125 309.091583 4833.813477 317.258209 673962.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016356398 PEPMASS=257.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(=N)NCCCCN INCHI=InChI=1S/C14H32N4/c1-2-3-4-5-6-7-9-12-17-14(16)18-13-10-8-11-15/h2-13,15H2,1H3,(H3,16,17,18) INCHIAUX=OWTQGINOIAUHAM-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356398 SCANS=13371 52.693352 79882.46875 55.055408 85374.101562 59.461529 69641.773438 60.056492 676822.5625 61.694241 72921.078125 71.086227 119037.125 72.077438 139193.484375 72.08149 3226408.0 72.084518 67949.304688 84.08165 104411.96875 87.981911 73436.523438 92.550453 90757.453125 97.0765 2391724.5 114.102798 37806080.0 116.08812 95595.03125 116.712021 87548.40625 156.1745 121427.914062 198.183304 649270.25 198.192123 465074.84375 198.221436 85202592.0 198.25206 439781.9375 198.25946 612370.9375 198.280533 121895.109375 240.242889 1139372.75 257.269501 35685140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356399 PEPMASS=257.27 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCCNC(=N)N INCHI=InChI=1S/C14H32N4/c1-2-3-4-5-6-7-8-11-17-12-9-10-13-18-14(15)16/h17H,2-13H2,1H3,(H4,15,16,18) INCHIAUX=WNCZAYDGJPKHJQ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1154 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356399 SCANS=13372 52.693352 79882.46875 55.055408 85374.101562 59.461529 69641.773438 60.056492 676822.5625 61.694241 72921.078125 71.086227 119037.125 72.077438 139193.484375 72.08149 3226408.0 72.084518 67949.304688 84.08165 104411.96875 87.981911 73436.523438 92.550453 90757.453125 97.0765 2391724.5 114.102798 37806080.0 116.08812 95595.03125 116.712021 87548.40625 156.1745 121427.914062 198.183304 649270.25 198.192123 465074.84375 198.221436 85202592.0 198.25206 439781.9375 198.25946 612370.9375 198.280533 121895.109375 240.242889 1139372.75 257.269501 35685140.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356400 PEPMASS=303.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCONC(=N)N)C(=O)O INCHI=InChI=1S/C14H30N4O3/c1-2-3-4-5-6-7-8-10-17-12(13(19)20)9-11-21-18-14(15)16/h12,17H,2-11H2,1H3,(H,19,20)(H4,15,16,18)/t12-/m0/s1 INCHIAUX=DEXCTPMEHCPESZ-LBPRGKRZSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356400 SCANS=13373 50.914249 2444.478271 51.08913 2402.585449 56.0504 11457.754883 56.125481 2874.700439 57.070961 7294.946777 57.578758 2509.366211 58.040741 27558.566406 58.162079 2478.765869 60.056389 28783.152344 70.065826 44104.277344 71.086304 8847.292969 72.04509 243823.015625 72.047867 3528.774414 72.051018 4414.625488 72.056091 4932.934082 72.698662 2448.190918 74.024307 3952.386719 74.06057 32328.304688 75.808281 3876.767334 76.051193 159969.484375 83.086014 3434.453857 84.056267 7834.538574 85.06427 3809.890625 85.101761 8416.439453 88.039757 33823.703125 92.551399 4413.430176 102.055267 35736.269531 106.061409 10008.828125 109.330948 3083.406006 113.034866 4875.67627 116.081963 165260.84375 118.050003 1830313.625 118.067291 14473.683594 132.076782 7774.064453 142.061157 9781.986328 143.044785 3957.106445 144.174652 13203.597656 148.075363 12635.901367 156.174301 51452.335938 160.020508 3842.277588 160.035736 11096.972656 160.0439 30318.007812 160.049454 22792.478516 160.071487 4675518.5 160.09375 20912.214844 160.099289 33133.164062 160.106567 11392.288086 160.122559 5159.518555 161.057892 4177.798828 168.17395 6554.416016 168.72023 3356.966309 170.189819 7155.053223 182.146774 8272.390625 182.156601 20610.369141 182.163681 15566.875 182.190109 3234300.0 182.216965 17508.464844 182.223785 24262.726562 182.232727 7415.813477 184.205887 12433.060547 198.184692 29728.109375 200.164688 35465.574219 200.200439 31369.25 210.184967 12569.448242 228.195465 724677.125 240.214066 9703.597656 244.170135 2927.586426 244.190292 95233.0625 246.20578 22841.109375 257.232452 10605.116211 259.249359 4870.637207 261.216217 6737.604492 285.22699 5289.625488 286.219025 37749.929688 303.16684 14492.294922 303.180389 9127.477539 303.238525 2131964.0 303.295502 12286.529297 303.310364 17327.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016356401 PEPMASS=303.24 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Nonanal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(=N)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C14H30N4O3/c1-2-3-4-5-6-7-8-10-17-14(16)18-21-11-9-12(15)13(19)20/h12H,2-11,15H2,1H3,(H,19,20)(H3,16,17,18)/t12-/m0/s1 INCHIAUX=QRASXSQXDVVCAG-LBPRGKRZSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1132 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356401 SCANS=13374 50.914249 2444.478271 51.08913 2402.585449 56.0504 11457.754883 56.125481 2874.700439 57.070961 7294.946777 57.578758 2509.366211 58.040741 27558.566406 58.162079 2478.765869 60.056389 28783.152344 70.065826 44104.277344 71.086304 8847.292969 72.04509 243823.015625 72.047867 3528.774414 72.051018 4414.625488 72.056091 4932.934082 72.698662 2448.190918 74.024307 3952.386719 74.06057 32328.304688 75.808281 3876.767334 76.051193 159969.484375 83.086014 3434.453857 84.056267 7834.538574 85.06427 3809.890625 85.101761 8416.439453 88.039757 33823.703125 92.551399 4413.430176 102.055267 35736.269531 106.061409 10008.828125 109.330948 3083.406006 113.034866 4875.67627 116.081963 165260.84375 118.050003 1830313.625 118.067291 14473.683594 132.076782 7774.064453 142.061157 9781.986328 143.044785 3957.106445 144.174652 13203.597656 148.075363 12635.901367 156.174301 51452.335938 160.020508 3842.277588 160.035736 11096.972656 160.0439 30318.007812 160.049454 22792.478516 160.071487 4675518.5 160.09375 20912.214844 160.099289 33133.164062 160.106567 11392.288086 160.122559 5159.518555 161.057892 4177.798828 168.17395 6554.416016 168.72023 3356.966309 170.189819 7155.053223 182.146774 8272.390625 182.156601 20610.369141 182.163681 15566.875 182.190109 3234300.0 182.216965 17508.464844 182.223785 24262.726562 182.232727 7415.813477 184.205887 12433.060547 198.184692 29728.109375 200.164688 35465.574219 200.200439 31369.25 210.184967 12569.448242 228.195465 724677.125 240.214066 9703.597656 244.170135 2927.586426 244.190292 95233.0625 246.20578 22841.109375 257.232452 10605.116211 259.249359 4870.637207 261.216217 6737.604492 285.22699 5289.625488 286.219025 37749.929688 303.16684 14492.294922 303.180389 9127.477539 303.238525 2131964.0 303.295502 12286.529297 303.310364 17327.210938 END IONS BEGIN IONS TITLE=CCMSLIB00016356402 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H29NO2/c1-2-3-4-5-6-7-8-12-18-13-11-15-9-10-16(19)17(20)14-15/h9-10,14,18-20H,2-8,11-13H2,1H3 INCHIAUX=AKOVFTPCGIDBAA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:569 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356402 SCANS=13375 57.070789 13246.783203 57.91423 6209.533691 65.039589 8913.814453 70.055389 16907.990234 70.199692 6493.031738 71.086151 30586.007812 85.101753 32957.085938 91.054733 232834.671875 92.549217 12589.976562 109.065086 30833.380859 113.741943 6743.923828 119.042473 4241.827148 119.049316 310812.34375 121.064903 9396.769531 125.059914 11326.672852 137.037659 40503.0 137.04277 33980.296875 137.059601 6497996.5 137.081497 45328.074219 137.101105 8614.279297 144.144211 9543.469727 144.174561 1485423.375 156.17453 518261.6875 260.845154 7938.022949 277.856537 6982.056641 280.162994 42351.273438 280.226746 6865225.5 280.276917 59848.15625 280.291321 35239.699219 END IONS BEGIN IONS TITLE=CCMSLIB00016356403 PEPMASS=280.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H29NO2/c1-2-3-4-5-6-7-8-12-18-13-11-15-9-10-16(19)17(20)14-15/h9-10,14,18-20H,2-8,11-13H2,1H3 INCHIAUX=AKOVFTPCGIDBAA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356403 SCANS=13376 51.786678 5257.73877 55.424129 5349.75 57.07077 8776.356445 61.45203 5330.757324 70.055397 12667.670898 71.086143 26783.976562 85.101593 26946.150391 86.097107 8395.483398 91.050087 3985.245361 91.054688 219481.53125 91.060371 12247.271484 92.549637 13617.982422 92.555107 10275.476562 109.065163 37500.816406 119.049294 275173.28125 125.059593 10471.273438 134.176743 6260.936523 136.047699 12534.164062 137.037506 39074.878906 137.042679 16304.898438 137.059586 5476817.5 137.081085 37491.511719 144.101578 7467.952637 144.174545 1278591.25 150.062302 16312.876953 151.06514 12698.035156 156.174591 424887.3125 179.935501 6506.361816 185.202103 8804.507812 198.22171 39136.925781 232.205292 8826.850586 234.212387 27897.230469 263.191467 21559.425781 272.523041 6065.685059 280.161469 40051.003906 280.226715 5593820.0 280.27597 162494.4375 288.724274 6824.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016356404 PEPMASS=280.229 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Nonanal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C17H29NO2/c1-2-3-4-5-6-7-8-12-18-13-11-15-9-10-16(19)17(20)14-15/h9-10,14,18-20H,2-8,11-13H2,1H3 INCHIAUX=AKOVFTPCGIDBAA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:822 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356404 SCANS=13377 51.55117 14070.205078 57.070629 44427.53125 57.12492 12990.566406 60.207211 14307.494141 60.438641 15797.47168 65.039421 16595.859375 65.82399 13635.9375 71.086258 103161.65625 79.054703 105460.492188 80.057938 70631.273438 85.101479 68251.664062 86.104927 29383.310547 91.049187 26558.779297 91.05468 418880.78125 92.551117 102263.664062 95.049438 24687.109375 96.053032 26519.789062 103.873833 18685.683594 106.065308 81459.859375 107.042511 23654.568359 107.049507 337980.03125 107.068817 58297.542969 108.052834 319676.0625 109.054657 123556.664062 109.064857 64689.550781 119.049232 553616.625 120.081047 18480.472656 135.033447 23632.226562 135.043945 924561.3125 135.059479 22692.058594 136.047318 1723557.375 137.049438 1284708.125 137.059509 11047563.0 137.081146 71996.148438 137.087326 27231.234375 142.159134 53342.21875 143.16243 47385.507812 144.174561 3199178.25 145.17807 660125.9375 146.181656 336610.78125 149.05928 22814.34375 150.062988 63811.289062 151.065353 71288.0 154.075073 18369.324219 156.174515 820181.5625 164.079086 46957.496094 165.080338 38105.25 232.205582 755868.75 233.209045 389689.0 234.212418 2738244.0 240.992996 16358.529297 256.809418 16842.015625 263.190826 122653.75 280.135101 24652.345703 280.161621 64224.832031 280.224548 11389219.0 280.298584 17691.6875 280.305176 19024.904297 END IONS BEGIN IONS TITLE=CCMSLIB00016356405 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13(15)16/h14H,2-12H2,1H3,(H,15,16) INCHIAUX=LSOPIVFADVIURX-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:281 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356405 SCANS=13378 57.070702 1107234.25 57.55175 589174.9375 69.034264 308569.15625 71.086243 2988057.25 85.101753 2409216.25 86.0606 22654230.0 87.044594 27022726.0 92.549873 798494.0 96.007553 157505.84375 100.075996 158886.125 100.702538 195725.890625 104.070877 433019.34375 144.174561 20267100.0 149.295578 153044.84375 170.189316 160370.78125 180.661636 152492.84375 199.666824 197874.015625 212.180084 355904.59375 212.200607 10017085.0 230.149948 461744.71875 230.1633 1504993.375 230.172897 1059794.25 230.211166 234755920.0 230.248962 1706408.125 230.258575 1888652.875 230.272003 607296.25 230.299026 240530.03125 END IONS BEGIN IONS TITLE=CCMSLIB00016356406 PEPMASS=230.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCCC(=O)O INCHI=InChI=1S/C13H27NO2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13(15)16/h14H,2-12H2,1H3,(H,15,16) INCHIAUX=LSOPIVFADVIURX-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:518 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356406 SCANS=13379 57.07074 1750504.875 57.551689 813999.625 69.03421 384642.84375 71.049652 258215.03125 71.08622 3224421.25 79.884377 246461.515625 81.511467 344838.375 85.101738 3327056.25 86.060623 31075548.0 86.065239 552343.25 87.044601 34770764.0 87.049133 537050.4375 92.549477 616174.375 104.070923 675506.0 108.224426 231530.1875 134.178696 290498.03125 144.174591 27092450.0 212.180481 501837.8125 212.200699 13278014.0 212.215958 391850.46875 229.436371 263337.96875 230.150024 946529.1875 230.16333 2312288.75 230.173218 1533391.125 230.211182 324053728.0 230.249115 2233957.75 230.258484 2254681.75 230.272186 640736.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016356407 PEPMASS=238.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1c[nH]cn1 INCHI=InChI=1S/C14H27N3/c1-2-3-4-5-6-7-8-10-15-11-9-14-12-16-13-17-14/h12-13,15H,2-11H2,1H3,(H,16,17) INCHIAUX=OSJHZKNPXGILEY-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356407 SCANS=13380 59.556 1270313.75 61.267448 534515.1875 82.053589 570231.75 83.060959 135483824.0 85.401688 453477.09375 92.554626 1069112.375 95.055893 620257.9375 95.060783 37376368.0 95.069969 671943.75 112.087082 1646480.875 117.07 1263233.25 139.566544 468475.625 144.174545 8473477.0 151.437317 493908.9375 156.164597 512353.6875 156.17453 39889332.0 170.937439 552432.6875 214.384003 573960.125 236.211975 4848929.5 236.44873 592137.125 238.119156 594561.8125 238.162643 1655936.125 238.176514 4272523.5 238.227386 611574784.0 238.278198 3536921.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356408 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Nonanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(=N)NCCCC[C@H](N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-9-12-19-16(18)20-13-10-8-11-14(17)15(21)22/h14H,2-13,17H2,1H3,(H,21,22)(H3,18,19,20)/t14-/m0/s1 INCHIAUX=SIHKIJGRHURJET-AWEZNQCLSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356408 SCANS=13381 56.050621 6505.435547 58.040741 3458.990479 59.049099 4485.853027 60.05648 61898.386719 67.055107 4580.091797 68.144562 4151.849121 69.070541 12335.448242 70.065948 11164.363281 71.086212 9341.49707 73.064682 5441.15625 78.817032 16821.519531 82.065697 7597.869629 84.081367 1259289.625 85.065399 40066.90625 85.101868 10543.287109 86.052261 4258.58252 86.071892 7292.692871 86.096992 302248.125 92.549118 8136.140625 92.554047 9604.575195 97.076408 11161.112305 98.096962 17765.835938 99.092079 127926.359375 101.095093 5828.964355 102.091843 22252.554688 104.062828 14525.412109 111.092003 112038.203125 112.075897 179709.75 114.091614 7410.566895 124.087051 10925.305664 126.094978 6771.11084 126.102623 393576.90625 127.076912 9475.708984 127.086594 353267.375 127.096352 8520.554688 128.118256 692858.9375 130.086227 102280.953125 136.086731 43635.160156 137.071152 12721.126953 140.037842 6422.26416 142.159195 5794.913574 144.083054 10075.00293 144.089737 30092.173828 144.113037 4069582.25 144.131378 10614.754883 144.136856 28452.169922 144.174408 67000.945312 152.037186 5664.299805 154.097305 177185.40625 155.081711 22309.9375 156.174026 14517.008789 160.075012 8067.331543 172.107758 270091.3125 172.122803 7914.54834 174.091995 8710.373047 182.190247 175293.015625 182.206711 7884.412109 188.126968 13633.80957 210.205322 19311.970703 210.221359 808741.3125 212.194824 18554.158203 212.204483 11581.932617 212.236969 1781218.125 220.206833 8225.443359 227.246964 9793.901367 228.195023 10789.000977 228.21405 6950.540527 228.232285 32999.535156 229.26442 16935.972656 237.23204 88638.320312 238.215515 27227.488281 247.921036 5346.914062 252.124069 6002.901855 252.242935 150040.109375 253.227005 15935.776367 254.211914 19886.949219 254.258545 200160.625 255.242645 526460.125 256.226776 1123726.25 269.271667 5721.179688 271.284851 227261.625 272.199127 11170.897461 273.254028 49879.515625 279.253204 32872.078125 280.23941 6326.588379 281.223724 5878.309082 286.214966 11384.400391 297.265228 29115.693359 298.216125 67340.335938 298.247925 448839.53125 313.241119 79481.90625 315.176544 17506.208984 315.198853 57296.574219 315.213837 45079.847656 315.275024 8450961.0 315.336121 50594.941406 315.351105 61286.050781 315.372894 16434.261719 331.668884 5167.985352 END IONS BEGIN IONS TITLE=CCMSLIB00016356409 PEPMASS=315.275 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Nonanal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C16H34N4O2/c1-2-3-4-5-6-7-9-12-19-14(15(21)22)11-8-10-13-20-16(17)18/h14,19H,2-13H2,1H3,(H,21,22)(H4,17,18,20)/t14-/m0/s1 INCHIAUX=VEJKTRDZCLLLCU-AWEZNQCLSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1124 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356409 SCANS=13382 56.050621 6505.435547 58.040741 3458.990479 59.049099 4485.853027 60.05648 61898.386719 67.055107 4580.091797 68.144562 4151.849121 69.070541 12335.448242 70.065948 11164.363281 71.086212 9341.49707 73.064682 5441.15625 78.817032 16821.519531 82.065697 7597.869629 84.081367 1259289.625 85.065399 40066.90625 85.101868 10543.287109 86.052261 4258.58252 86.071892 7292.692871 86.096992 302248.125 92.549118 8136.140625 92.554047 9604.575195 97.076408 11161.112305 98.096962 17765.835938 99.092079 127926.359375 101.095093 5828.964355 102.091843 22252.554688 104.062828 14525.412109 111.092003 112038.203125 112.075897 179709.75 114.091614 7410.566895 124.087051 10925.305664 126.094978 6771.11084 126.102623 393576.90625 127.076912 9475.708984 127.086594 353267.375 127.096352 8520.554688 128.118256 692858.9375 130.086227 102280.953125 136.086731 43635.160156 137.071152 12721.126953 140.037842 6422.26416 142.159195 5794.913574 144.083054 10075.00293 144.089737 30092.173828 144.113037 4069582.25 144.131378 10614.754883 144.136856 28452.169922 144.174408 67000.945312 152.037186 5664.299805 154.097305 177185.40625 155.081711 22309.9375 156.174026 14517.008789 160.075012 8067.331543 172.107758 270091.3125 172.122803 7914.54834 174.091995 8710.373047 182.190247 175293.015625 182.206711 7884.412109 188.126968 13633.80957 210.205322 19311.970703 210.221359 808741.3125 212.194824 18554.158203 212.204483 11581.932617 212.236969 1781218.125 220.206833 8225.443359 227.246964 9793.901367 228.195023 10789.000977 228.21405 6950.540527 228.232285 32999.535156 229.26442 16935.972656 237.23204 88638.320312 238.215515 27227.488281 247.921036 5346.914062 252.124069 6002.901855 252.242935 150040.109375 253.227005 15935.776367 254.211914 19886.949219 254.258545 200160.625 255.242645 526460.125 256.226776 1123726.25 269.271667 5721.179688 271.284851 227261.625 272.199127 11170.897461 273.254028 49879.515625 279.253204 32872.078125 280.23941 6326.588379 281.223724 5878.309082 286.214966 11384.400391 297.265228 29115.693359 298.216125 67340.335938 298.247925 448839.53125 313.241119 79481.90625 315.176544 17506.208984 315.198853 57296.574219 315.213837 45079.847656 315.275024 8450961.0 315.336121 50594.941406 315.351105 61286.050781 315.372894 16434.261719 331.668884 5167.985352 END IONS BEGIN IONS TITLE=CCMSLIB00016356410 PEPMASS=258.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN1CC(O)CC1C(=O)O INCHI=InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-9-15-11-12(16)10-13(15)14(17)18/h12-13,16H,2-11H2,1H3,(H,17,18) INCHIAUX=WQQDOADBDHQRQJ-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1026 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356410 SCANS=13383 50.191719 185111.15625 51.95974 161430.671875 53.04948 311894.65625 56.127171 156232.703125 57.070911 563223.875 64.550117 706862.6875 64.553032 229017.109375 68.050339 992310.3125 71.086281 1128958.875 83.995262 161585.78125 85.101677 793634.75 86.060577 5649765.5 86.898323 224425.703125 92.55191 251456.625 100.07608 4055056.5 114.055077 1133453.75 128.070541 263922.46875 130.049973 273523.5 132.065521 5968363.0 139.684052 212397.625 194.190094 5769218.0 196.842438 210429.828125 205.048111 190893.3125 206.14119 209020.515625 210.799057 204007.765625 212.146454 401356.6875 212.158936 960238.5 212.200607 129869336.0 240.19487 1630701.875 256.203857 300400.78125 258.133087 764049.0 258.149689 2469599.75 258.161133 2278589.0 258.206055 333538880.0 258.249878 1299315.0 258.263336 2257283.25 258.295685 340390.9375 258.327423 386354.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356411 PEPMASS=324.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-11-19-15(18(22)23)12-14-9-10-16(20)17(21)13-14/h9-10,13,15,19-21H,2-8,11-12H2,1H3,(H,22,23) INCHIAUX=OYIAMLKJHAXJSO-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:895 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356411 SCANS=13384 50.713371 5211.099609 56.721199 5475.31543 57.070839 16801.910156 58.326191 5566.083984 59.292179 5956.599121 60.50832 6049.4375 66.742203 6529.06543 69.551498 8212.93457 70.390831 5632.048828 71.086227 47261.804688 81.052277 11174.325195 85.101578 43487.511719 85.448952 5827.804688 88.010773 6233.194824 88.034683 10116.736328 88.039864 141601.765625 91.054771 9320.782227 92.553642 16313.133789 93.034126 9292.948242 105.070557 7052.536133 107.049606 43587.011719 111.044312 78914.476562 119.049171 16887.447266 121.335716 6640.990234 125.060013 14102.40332 134.059952 9410.389648 135.033386 12933.723633 135.044006 520683.0 135.054443 15393.354492 135.856567 6860.447754 137.059494 125319.742188 139.038834 928499.125 142.158752 11353.172852 144.174591 714487.125 149.059692 17371.861328 152.070511 355197.8125 153.05452 10344.870117 156.174438 20570.482422 163.038803 329584.28125 166.086166 182839.15625 171.615128 6327.616211 181.049377 630137.4375 194.081894 7465.407227 198.076004 49608.296875 200.145493 11853.729492 200.164291 262830.09375 278.14801 26921.900391 278.160736 21577.910156 278.21109 4032021.75 278.273773 24304.652344 278.291473 11216.371094 306.205902 24443.457031 324.136139 32843.417969 324.154877 18568.546875 324.216431 4756327.5 324.296906 32414.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016356412 PEPMASS=324.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C18H29NO4/c1-2-3-4-5-6-7-8-11-19-15(18(22)23)12-14-9-10-16(20)17(21)13-14/h9-10,13,15,19-21H,2-8,11-12H2,1H3,(H,22,23) INCHIAUX=OYIAMLKJHAXJSO-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:4628 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356412 SCANS=13385 50.208221 1722.537231 50.48539 1592.967896 57.341251 2067.84375 75.285149 2025.027832 92.554718 2698.561523 117.069908 2217.047119 135.043869 3737.300781 149.022964 19123.605469 181.049301 5751.333008 191.181137 2649.475342 200.164368 2622.247314 205.086395 2334.421875 274.39679 2112.30957 278.210724 23719.539062 324.215973 30574.410156 324.361664 3761.269775 END IONS BEGIN IONS TITLE=CCMSLIB00016356413 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-4-5-6-7-8-9-10-11-16-14(15(17)18)12-13(2)3/h13-14,16H,4-12H2,1-3H3,(H,17,18) INCHIAUX=LIJBJYFWWHZSJG-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:287 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356413 SCANS=13386 50.28553 21934.712891 53.058689 70027.375 57.070721 151450.5 59.578972 25228.996094 62.433971 31290.486328 63.016369 29888.359375 64.550552 60883.234375 64.559669 43225.0 68.050179 75634.6875 71.086258 285747.03125 83.757668 26729.521484 85.10173 194301.109375 86.060593 436866.1875 86.09697 1009338.25 86.101982 56515.53125 86.982513 30738.296875 92.550003 93747.828125 92.555107 38837.738281 100.076088 357382.71875 100.112579 125321.195312 114.055656 116086.664062 128.070663 52473.886719 132.065414 477796.25 132.074417 35784.746094 132.102051 247431.640625 138.804977 29234.058594 156.174759 269114.6875 170.19046 247967.96875 194.190155 387497.96875 212.160141 145318.828125 212.170181 211238.859375 212.182098 245963.21875 212.20192 9668505.0 212.236862 31712854.0 240.196808 119643.929688 258.102905 47875.269531 258.135345 120014.203125 258.15274 271436.375 258.168732 428093.6875 258.181488 565281.4375 258.207855 24584882.0 258.243835 23469260.0 266.584625 32937.949219 END IONS BEGIN IONS TITLE=CCMSLIB00016356414 PEPMASS=258.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNC(CC(C)C)C(=O)O INCHI=InChI=1S/C15H31NO2/c1-4-5-6-7-8-9-10-11-16-14(15(17)18)12-13(2)3/h13-14,16H,4-12H2,1-3H3,(H,17,18) INCHIAUX=LIJBJYFWWHZSJG-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:478 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356414 SCANS=13387 53.058361 53876.117188 56.050709 9188.862305 57.070759 105941.921875 59.501759 10991.395508 64.559433 38899.097656 64.65036 11267.217773 65.494102 9858.880859 69.070557 38005.355469 70.880653 11388.742188 71.086304 198195.78125 84.081863 24514.53125 85.101761 159696.421875 86.089272 14988.550781 86.097 1030528.625 92.550743 20800.611328 100.112457 113518.101562 107.459503 13169.210938 112.068291 10777.576172 114.091637 91462.617188 115.075768 19567.318359 123.656837 11605.350586 128.019089 13908.461914 130.297562 12129.625977 132.092285 25400.960938 132.101883 330297.625 142.158859 13289.972656 144.174835 46153.457031 156.174423 221447.109375 170.190048 192718.78125 174.091263 37781.171875 180.284271 14762.116211 210.7491 14185.994141 212.182388 70440.976562 212.196335 145676.984375 212.203674 186565.953125 212.237045 27178696.0 212.279053 173880.328125 212.314789 23360.591797 240.231903 131600.234375 256.957886 15250.37207 258.168152 63735.550781 258.184937 118338.664062 258.201477 175478.109375 258.242462 20742720.0 258.287628 132842.40625 258.299011 150452.78125 258.314972 38808.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016356415 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-9-10-13(2)11-12-17(14,15)16/h3-12H2,1-2H3,(H,14,15,16) INCHIAUX=OKRSYUTUZHWJAF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356415 SCANS=13388 56.62331 175171.21875 57.070782 1433860.875 58.066002 2512818.0 66.543137 982417.8125 71.082626 217579.375 71.08625 3094916.25 72.081573 287782.5 73.05442 181400.625 85.101646 2294129.0 90.104919 200542.03125 92.552589 1250253.25 92.800346 210629.703125 96.995773 417413.03125 114.363274 202036.0625 122.027107 1414138.25 138.021988 596442.9375 140.014938 575126.1875 140.037445 86083384.0 152.03894 495603.65625 170.174988 392090.15625 170.190109 15649503.0 170.2052 398975.0625 184.206116 3237646.75 266.102081 913245.25 266.11853 2871687.5 266.130554 1984120.625 266.17807 413695680.0 266.225311 2732550.5 266.236755 2984051.75 266.255585 1398247.625 266.28775 414454.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016356416 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-9-10-13(2)11-12-17(14,15)16/h3-12H2,1-2H3,(H,14,15,16) INCHIAUX=OKRSYUTUZHWJAF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:524 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356416 SCANS=13389 51.77438 47293.15625 57.068291 86171.203125 57.07066 371702.34375 58.065941 476881.96875 66.543221 194827.875 71.086349 640883.5 75.262444 47393.144531 85.101807 539254.0625 91.437569 49271.839844 92.55014 316522.5625 113.094833 57345.039062 122.026978 366551.34375 138.021973 119716.53125 140.015198 94898.226562 140.03743 17403052.0 152.038803 63449.980469 170.174866 77971.40625 170.190063 3015373.25 184.206146 657549.4375 201.569427 60056.820312 223.962769 55549.1875 266.068939 91553.507812 266.102112 199445.890625 266.118835 675766.4375 266.130554 472062.78125 266.17804 86539520.0 266.225128 539454.8125 266.237274 629153.875 266.254272 220162.703125 268.297852 68760.476562 END IONS BEGIN IONS TITLE=CCMSLIB00016356417 PEPMASS=266.178 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN(C)CCS(=O)(=O)O INCHI=InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-9-10-13(2)11-12-17(14,15)16/h3-12H2,1-2H3,(H,14,15,16) INCHIAUX=OKRSYUTUZHWJAF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:606 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356417 SCANS=13390 57.070808 765699.125 58.06601 1271250.875 66.543167 531404.25 67.131699 118505.742188 71.086243 1203699.125 85.101852 1022059.25 92.551788 937334.375 112.012253 128597.578125 122.027161 757935.75 138.021744 259601.78125 140.03746 36196764.0 145.151779 148399.640625 148.747345 138188.21875 152.037918 158621.296875 170.190186 6821498.5 173.041641 136863.015625 184.205414 1455720.625 266.102203 493622.59375 266.118835 1629368.625 266.130981 1232514.125 266.17807 205170960.0 266.225525 1136889.625 266.237 1338315.375 266.255737 750173.375 END IONS BEGIN IONS TITLE=CCMSLIB00016356418 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C15H29NO4/c1-4-5-6-7-8-9-10-11-16-14(15(18)19)12(2)20-13(3)17/h12,14,16H,4-11H2,1-3H3,(H,18,19)/t12-,14+/m1/s1 INCHIAUX=XPIFRLJVGSXHHR-OCCSQVGLSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:542 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356418 SCANS=13391 50.386921 41579.207031 55.789379 35544.890625 56.05035 415517.875 57.070751 327435.90625 58.06567 98153.46875 69.070587 46281.625 70.065804 463912.125 71.082626 61861.710938 71.08625 944587.0625 72.05291 62222.820312 72.08152 255703.6875 74.060837 76108.476562 78.51812 44798.296875 83.086143 79755.8125 84.04496 92163.664062 84.081146 113910.429688 85.101677 867361.4375 88.076073 232723.3125 92.550537 247934.1875 98.060303 325527.46875 102.055267 1855818.0 106.786217 47686.65625 112.112396 104367.929688 114.732307 60321.425781 116.070778 1626488.25 116.078972 88739.046875 142.158981 122815.351562 144.065613 59742.296875 144.080414 104192.671875 145.049484 738023.4375 145.083511 73304.898438 154.159531 63010.753906 156.174744 59085.121094 157.177872 74286.039062 172.169464 87147.914062 182.173447 109780.085938 182.19014 5353972.5 184.205704 545808.0625 200.200577 2377000.25 206.37706 47912.25 210.184952 3088018.75 226.180801 76433.53125 228.195526 33958984.0 228.242874 230535.421875 242.211014 2067850.25 246.205994 3649158.0 270.205902 495819.9375 288.161896 465368.0625 288.21637 15980288.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356419 PEPMASS=288.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Nonanal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C15H29NO4/c1-4-5-6-7-8-9-10-11-16-14(15(18)19)12(2)20-13(3)17/h12,14,16H,4-11H2,1-3H3,(H,18,19)/t12-,14+/m1/s1 INCHIAUX=XPIFRLJVGSXHHR-OCCSQVGLSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356419 SCANS=13392 52.074471 3911.177979 52.564491 3383.186035 56.050339 53927.429688 57.047871 8872.106445 57.06823 3634.625977 57.070759 49856.253906 58.0658 8396.355469 69.070343 16964.134766 70.062691 5507.759766 70.065849 59794.324219 71.086243 122854.78125 72.081467 36735.109375 74.060478 11505.488281 83.086014 8507.589844 84.081253 13691.349609 85.028778 8722.457031 85.096848 4592.122559 85.101753 105718.804688 88.076462 27388.212891 92.547523 7603.33252 92.552933 11963.080078 98.060463 28249.103516 102.048409 9767.388672 102.05529 250732.90625 112.112373 8304.868164 112.992104 4321.070312 115.624031 4944.154785 116.070778 197911.765625 116.079018 10123.110352 118.065491 7440.392578 119.068611 8757.316406 120.065468 7651.051758 126.127449 6072.523926 130.058243 4445.94043 130.086197 6223.123535 130.977097 7470.535156 132.080704 66518.539062 133.084229 67493.351562 142.158783 13804.923828 144.080658 984630.0 144.174683 10231.928711 145.049637 107879.6875 145.059647 5188.629395 145.084152 1058573.625 154.159103 7870.054199 156.174515 570841.875 157.178024 616186.5 157.191574 11308.530273 170.190063 8261.666016 172.169434 12518.632812 182.177689 10898.515625 182.190155 678226.375 184.205811 159606.40625 200.200607 270217.5 202.180481 6945.180176 210.168396 4059.642578 210.184952 379000.46875 228.135895 10492.887695 228.149536 32360.816406 228.176453 57796.351562 228.195526 4072100.5 228.283157 6584.46582 242.210999 255872.15625 246.184753 5147.427734 246.205994 430581.90625 270.206543 45769.828125 288.132141 18199.675781 288.161194 928391.5 288.217316 1784190.625 288.251312 482900.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016356420 PEPMASS=346.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C17H31NO6/c1-2-3-4-5-6-7-8-12-18-14(17(22)23)11-13-24-16(21)10-9-15(19)20/h14,18H,2-13H2,1H3,(H,19,20)(H,22,23)/t14-/m0/s1 INCHIAUX=KVGCIRRIKQQYOW-AWEZNQCLSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1081 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356420 SCANS=13393 56.050491 14736.8125 57.047939 4193.209961 57.0709 17935.75 68.476044 3559.210449 70.065849 109715.523438 71.08622 39272.644531 72.081413 19156.373047 73.594551 3310.893799 74.024368 19328.023438 74.056702 5562.812988 74.060722 87238.804688 75.044678 5782.818359 75.168381 3472.342773 78.233124 3469.114258 83.086121 4048.293945 84.045013 16131.99707 84.081291 6556.875 84.098137 3786.727539 85.029068 6829.146484 85.101753 29006.931641 86.553864 4684.105957 88.039726 51735.914062 88.076073 5595.277832 91.054901 6949.871582 92.550972 8870.746094 95.060951 7528.703613 99.108994 5004.318359 101.023659 79662.421875 102.055313 315795.34375 103.039261 12241.765625 103.103928 7454.783691 109.093323 7093.264648 111.109032 71865.679688 113.12487 5034.527832 115.054787 14085.257812 117.07003 683215.4375 117.8088 3893.523682 118.073486 25430.667969 118.080521 4538.022949 119.076607 4528.312012 120.065628 49236.242188 124.087151 26509.949219 129.15567 18056.533203 136.648834 4409.351074 145.30452 4058.847168 154.150925 13761.310547 156.165619 95804.421875 174.079086 7159.292969 174.091156 331945.21875 175.094162 10929.428711 182.190125 1590916.375 182.223495 10519.730469 184.060318 8042.900879 191.117493 31835.894531 198.222183 11807.196289 198.248596 5325.806641 199.123215 11460.080078 200.164581 67657.695312 200.200607 656521.625 203.054382 29009.154297 203.154236 4476.812012 210.185196 10123.018555 211.12323 6136.752441 220.081512 14949.847656 227.136551 6060.260742 228.149536 247929.8125 228.19548 2423129.25 246.205948 847158.375 264.174591 5008.664062 300.216522 11946.677734 328.210785 11078.480469 346.222229 3518348.75 346.311066 22849.400391 END IONS BEGIN IONS TITLE=CCMSLIB00016356421 PEPMASS=248.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C17H29N/c1-2-3-4-5-6-7-11-15-18-16-14-17-12-9-8-10-13-17/h8-10,12-13,18H,2-7,11,14-16H2,1H3 INCHIAUX=DFPALPQITURNQS-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:274 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356421 SCANS=13394 50.302589 1051857.25 57.07082 1685695.875 62.058319 2448498.25 71.086281 2005114.25 79.054932 2805194.75 79.27787 1346200.375 85.10183 1826280.0 92.553337 5901046.0 99.244873 1095957.625 101.064941 1310236.5 103.054817 3010407.5 105.055702 3102515.25 105.070213 532660960.0 105.084587 2825639.5 120.293282 1056858.25 122.096603 3626002.75 144.173538 1848028.125 156.17453 30021642.0 179.576935 1119427.875 207.392548 1148927.625 248.182846 7226124.5 248.236893 1142836736.0 248.290421 6687066.0 259.374634 1453636.875 269.564941 1213443.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356422 PEPMASS=248.237 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccccc1 INCHI=InChI=1S/C17H29N/c1-2-3-4-5-6-7-11-15-18-16-14-17-12-9-8-10-13-17/h8-10,12-13,18H,2-7,11,14-16H2,1H3 INCHIAUX=DFPALPQITURNQS-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1851 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356422 SCANS=13395 53.11974 20121.078125 62.05838 48325.261719 63.680679 20062.626953 71.086319 41103.003906 79.055107 42935.457031 85.101631 23593.6875 87.860718 23214.898438 92.551193 43595.164062 95.344833 21584.0 105.055801 57792.417969 105.07019 9437775.0 105.486008 26881.808594 111.840508 24055.117188 117.069939 100090.632812 122.096237 117288.84375 149.783203 23992.162109 156.174469 622702.5 156.187271 32442.535156 156.918289 25016.40625 248.137772 37284.847656 248.167267 96302.359375 248.183075 139987.421875 248.236877 23722356.0 248.291122 144283.921875 250.147629 36063.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016356423 PEPMASS=303.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-12-20-13-11-16-15-21-19-10-9-17(22)14-18(16)19/h9-10,14-15,20-22H,2-8,11-13H2,1H3 INCHIAUX=LICPIHGCVIIIQA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:4760 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356423 SCANS=13396 50.678749 1712.874756 52.213551 1679.500854 56.26199 1681.400024 57.15567 1575.185669 63.19952 2142.279297 69.066742 1975.633301 71.532494 1484.047852 92.553177 2678.667725 118.050133 4003.082275 148.075714 11861.991211 156.174484 37417.566406 158.19165 2098.349121 160.07547 127181.5 160.089249 4861.217773 182.190842 6962.824707 182.885605 2003.845947 228.889023 12978.064453 236.877869 3371.600586 238.874695 8622.918945 254.890503 2652.342041 256.884674 47748.167969 258.115875 24850.193359 279.900604 7773.804199 302.910736 2166.913818 303.241516 21117.367188 322.925262 2346.230713 END IONS BEGIN IONS TITLE=CCMSLIB00016356424 PEPMASS=303.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serotonin_Nonanal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1c[nH]c2ccc(O)cc12 INCHI=InChI=1S/C19H30N2O/c1-2-3-4-5-6-7-8-12-20-13-11-16-15-21-19-10-9-17(22)14-18(16)19/h9-10,14-15,20-22H,2-8,11-13H2,1H3 INCHIAUX=LICPIHGCVIIIQA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:550 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356424 SCANS=13397 56.090549 17280.986328 57.070881 17739.677734 58.521709 15121.939453 62.858261 17292.470703 63.363861 16861.796875 64.37796 16044.186523 70.271149 18904.138672 77.039337 27277.111328 92.551613 138416.140625 97.571648 22807.607422 103.054558 23184.099609 105.070358 25848.720703 115.054649 176803.171875 117.057442 64516.113281 120.08062 20656.490234 130.064911 30989.416016 132.080673 503944.75 133.051575 40951.804688 133.064499 72243.03125 134.059906 718071.1875 134.070099 26243.013672 142.065781 99574.640625 143.07309 38493.261719 144.174667 83560.546875 148.075516 4853586.5 156.147919 94295.960938 156.153839 89387.375 156.174561 16783836.0 156.201477 100592.226562 156.208298 33158.796875 159.067902 55592.339844 160.024933 48899.59375 160.032089 64159.226562 160.039841 128440.9375 160.047928 347915.4375 160.053787 277966.875 160.07547 55125588.0 160.09758 288632.5 160.103256 395702.0625 160.11113 126271.882812 160.118622 60786.085938 160.133621 37154.886719 170.190216 116049.84375 303.242523 7831558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356425 PEPMASS=252.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Nonanal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCS(=O)(=O)O INCHI=InChI=1S/C11H25NO3S/c1-2-3-4-5-6-7-8-9-12-10-11-16(13,14)15/h12H,2-11H2,1H3,(H,13,14,15) INCHIAUX=BPAPMDPCRDKLLN-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:967 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356425 SCANS=13398 55.398941 1865.576172 57.068218 2781.688477 57.07061 11880.473633 58.065979 46381.664062 63.05994 2716.638184 66.355942 2165.34375 71.086304 14963.162109 83.060989 2998.361572 85.101662 11288.986328 88.980721 2258.098633 91.054733 77958.875 92.553627 5907.391113 95.060677 35104.941406 102.055344 2653.12085 105.070297 8804.805664 106.073547 3946.823975 108.011627 17969.457031 115.05394 2706.420166 116.070732 3453.44165 117.070023 135626.984375 122.096573 5580.329102 122.10498 2364.802246 126.021942 205886.59375 137.05983 5028.480469 146.096069 3475.293945 156.174438 6280.407227 158.189896 18909.181641 170.190048 501174.34375 174.810776 2391.252441 192.101288 23148.306641 234.112259 3777.350098 234.19545 3565.352539 250.227371 11953.383789 252.106857 2934.609375 252.120743 16334.826172 252.162247 594821.4375 252.242935 1593069.0 264.831146 2737.504639 END IONS BEGIN IONS TITLE=CCMSLIB00016356426 PEPMASS=287.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H30N2/c1-2-3-4-5-6-7-10-14-20-15-13-17-16-21-19-12-9-8-11-18(17)19/h8-9,11-12,16,20-21H,2-7,10,13-15H2,1H3 INCHIAUX=GMZCIUJRBDLWNF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356426 SCANS=13399 50.646252 64920.785156 51.016819 69380.898438 57.070999 71707.484375 59.70451 77749.382812 74.567642 73611.125 86.529572 71097.992188 92.55304 321870.1875 96.614098 93830.132812 117.069519 121554.578125 118.065224 762568.0 132.080765 5663444.0 143.07283 224979.296875 144.05722 595467.625 144.061783 401710.84375 144.080719 77444728.0 144.099457 476623.65625 144.104263 561114.5625 144.111053 219708.5 144.174942 187654.265625 145.929382 80416.046875 156.147751 333543.46875 156.174591 48837588.0 156.200867 210059.953125 156.208328 130247.617188 170.190414 238178.984375 287.247803 18450596.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356427 PEPMASS=287.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C19H30N2/c1-2-3-4-5-6-7-10-14-20-15-13-17-16-21-19-12-9-8-11-18(17)19/h8-9,11-12,16,20-21H,2-7,10,13-15H2,1H3 INCHIAUX=GMZCIUJRBDLWNF-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:1195 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356427 SCANS=13400 51.638271 2237.553711 51.724251 2460.591309 53.060909 2574.379883 55.055359 3297.239746 56.803848 2948.507568 57.070881 7292.209473 69.070488 3116.168945 71.086319 3409.105469 77.039864 2929.200439 78.646591 2775.188232 86.11898 2929.958496 91.054817 4347.868164 92.549652 12945.007812 105.070503 5450.925781 114.958351 3174.411133 115.053787 6376.874512 117.057167 4677.882324 117.070168 18138.556641 118.065353 71527.859375 121.064888 3921.245117 122.068977 2874.311279 130.064972 2377.359619 132.08075 427294.59375 143.073303 17264.285156 144.036087 6853.001953 144.050522 14389.112305 144.057068 49600.476562 144.061768 33788.621094 144.080673 6260681.0 144.099442 38822.03125 144.104248 44267.566406 144.111389 17256.222656 144.117661 5630.446289 144.174637 12570.004883 145.064911 4041.749512 150.091187 4975.377441 156.147766 24974.523438 156.174545 3540976.25 156.201294 19186.005859 156.231857 4484.056641 160.075256 4311.491211 170.190262 14998.405273 234.498764 3294.599609 270.181519 4382.856445 270.221924 5476.962402 287.183441 29593.507812 287.247803 1160854.5 287.616211 3062.809082 288.161133 12031.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016356428 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-14-18-15-13-16-9-11-17(19)12-10-16/h9-12,18-19H,2-8,13-15H2,1H3 INCHIAUX=FWXOEWRZIJIIHA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:290 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356428 SCANS=13401 50.016331 16388.191406 57.070789 16988.857422 59.827702 15872.445312 60.274231 13554.210938 66.056793 37355.878906 66.422203 18471.103516 71.08625 33158.191406 71.458344 16740.183594 77.030006 16509.121094 77.039742 38335.28125 85.101913 35515.976562 91.054581 109881.453125 93.07032 385016.78125 95.049667 51253.328125 103.054451 154089.171875 105.070183 180489.875 109.07621 18262.671875 117.070389 25074.757812 117.488037 19671.240234 121.036247 31848.115234 121.046761 142427.84375 121.050842 108290.320312 121.064903 19956604.0 121.079491 108045.320312 121.083076 146916.359375 121.088142 38851.195312 121.09903 30221.447266 123.169373 16452.363281 134.096176 57182.664062 139.114594 18382.375 144.162659 39420.136719 144.17453 2115906.5 147.792511 19608.791016 149.754868 19948.480469 156.175339 48719.0625 162.917969 20138.904297 177.785797 19427.451172 216.177948 31899.511719 218.172424 280832.40625 246.221481 288094.75 257.643433 18684.53125 264.184845 339756.4375 264.19812 59444.367188 264.23175 15229520.0 264.27832 61516.042969 264.290771 109954.234375 END IONS BEGIN IONS TITLE=CCMSLIB00016356429 PEPMASS=264.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Nonanal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNCCc1ccc(O)cc1 INCHI=InChI=1S/C17H29NO/c1-2-3-4-5-6-7-8-14-18-15-13-16-9-11-17(19)12-10-16/h9-12,18-19H,2-8,13-15H2,1H3 INCHIAUX=FWXOEWRZIJIIHA-UHFFFAOYSA-N PUBMED=Nonanal_Amine_batch2_P2_A2.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356429 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356429 SCANS=13402 52.628479 12131.643555 55.860569 8408.696289 57.438259 7702.427734 57.8997 9407.046875 65.451889 8692.555664 66.056702 19690.554688 71.086342 20269.15625 76.706413 9653.308594 77.03949 21074.056641 81.478447 11168.188477 85.101562 18958.572266 90.955772 10789.768555 91.054733 48817.867188 92.547974 18851.585938 92.554123 31055.091797 93.070297 141549.8125 94.440536 10019.610352 103.054314 51586.988281 105.070107 26055.748047 108.081238 9106.078125 121.03054 16519.107422 121.046677 56342.773438 121.050537 36271.585938 121.064919 7981927.0 121.079437 44279.703125 121.083199 59941.34375 121.093277 13279.098633 128.440277 11333.96582 132.137405 12004.176758 144.162369 11670.712891 144.174576 864985.875 156.174561 15794.790039 185.795151 11200.0 212.384338 11227.351562 246.221313 41293.007812 264.174042 50432.359375 264.231842 6578349.0 264.2771 19948.986328 264.290833 47592.277344 END IONS BEGIN IONS TITLE=CCMSLIB00016356430 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)(C)C(=O)O INCHI=InChI=1S/C7H15NO3/c1-5(4-9)8-7(2,3)6(10)11/h5,8-9H,4H2,1-3H3,(H,10,11) INCHIAUX=JIEMTGHQMOTFMD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1486 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356430 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356430 SCANS=13403 51.60944 3713.967773 52.54232 3955.388184 56.05035 6345.006836 58.066002 215333.921875 59.048241 2859.165771 59.050041 30174.835938 73.011421 38371.011719 75.027046 17268.300781 76.076462 17946.990234 76.786278 3786.101562 82.430153 3875.967529 87.10067 4540.727539 88.039932 29379.626953 90.037827 18024.748047 92.552277 6510.939453 98.09687 60718.023438 99.027046 5181.965332 102.055367 13542.862305 104.064423 8993.092773 104.07103 129036.695312 104.078056 5430.318848 116.053207 79493.289062 116.090263 18674.941406 116.107246 2441929.25 128.108627 4081.335693 144.047836 6417.430664 144.101852 41229.277344 145.031876 24953.279297 152.713974 4987.077637 162.058533 57322.570312 162.112366 1101335.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356431 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)(C)C(=O)O INCHI=InChI=1S/C7H15NO3/c1-5(4-9)8-7(2,3)6(10)11/h5,8-9H,4H2,1-3H3,(H,10,11) INCHIAUX=JIEMTGHQMOTFMD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356431 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356431 SCANS=13404 58.066021 49488.085938 58.126652 5601.086426 59.049999 17746.306641 66.4814 4551.397949 69.034241 43754.71875 75.026802 5997.750977 75.125748 4368.947754 76.076408 291133.15625 76.082817 5638.067383 83.056053 4739.558105 83.086128 15849.811523 83.328133 4875.885254 84.081497 4951.408203 86.060623 97458.90625 87.044647 823009.75 88.534622 4822.358398 90.983337 4865.746094 92.54924 17378.007812 92.55542 11874.229492 95.810791 4797.924316 98.060387 7618.878418 98.096672 33373.015625 104.071068 17726.876953 104.807327 4843.749023 116.053398 11429.644531 116.107231 106400.648438 116.114838 8688.025391 126.071999 7259.029785 126.091438 907752.6875 142.103561 20475.449219 144.090393 9671.087891 144.101898 255622.515625 144.119247 21708.541016 145.034149 91311.828125 160.486862 5907.205566 160.499725 4636.674316 162.06073 33147.785156 162.075546 6720.806152 162.084686 11765.551758 162.11235 2178083.25 166.139755 5752.469727 183.188171 5986.900391 END IONS BEGIN IONS TITLE=CCMSLIB00016356432 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C)(C)C(=O)O INCHI=InChI=1S/C7H15NO3/c1-5(4-9)8-7(2,3)6(10)11/h5,8-9H,4H2,1-3H3,(H,10,11) INCHIAUX=JIEMTGHQMOTFMD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:3648 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356432 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356432 SCANS=13405 53.641689 1335.418945 55.642349 1344.185669 58.066029 7696.913574 59.05006 2207.564697 65.019577 1472.929077 67.584702 1423.367676 76.076172 4213.299316 81.328362 1510.935303 87.044487 12195.447266 92.548477 1952.225708 92.55394 2175.868164 98.097061 3233.38208 100.075783 2428.789795 101.042313 5647.164551 102.055496 2324.304932 104.070938 3017.264893 114.054222 3322.992432 116.052559 2251.068848 116.098831 1804.125122 116.107239 60966.027344 118.086304 1850.946289 119.117607 1575.941528 120.06591 3524.398438 120.081261 1909.223877 126.091499 15224.092773 134.096405 1911.224365 144.082352 6765.09668 144.101562 10752.833984 150.703842 1792.385376 162.057114 3618.383789 162.093262 29237.255859 162.112457 61598.710938 162.127136 2450.421387 162.148849 6547.611816 171.875412 1544.95166 171.892654 1484.474731 END IONS BEGIN IONS TITLE=CCMSLIB00016356433 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO3/c1-7(6-11)10-9(8(12)13)4-2-3-5-9/h7,10-11H,2-6H2,1H3,(H,12,13) INCHIAUX=UUYZYYSGWPBMCX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:432 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356433 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356433 SCANS=13406 53.145401 1422.807129 57.225491 1647.56897 58.065601 1594.796875 71.060722 2728.588623 72.081253 1898.438965 73.084862 1580.541016 75.026756 4580.537598 76.076027 5168.54248 84.076958 2347.983154 84.081337 20681.533203 85.07634 5089.253906 87.722107 1673.100342 88.209717 1714.271118 91.086868 7281.053711 92.55014 3305.676758 104.052742 2139.947754 113.060013 2453.481934 114.063133 3447.54834 114.091698 9219.74707 115.087173 2060.10791 115.094719 9156.014648 117.77758 1729.52771 124.073372 3735.300293 129.102188 8087.41748 130.08606 3588.054199 130.106064 7556.221191 131.036896 3816.243896 142.122635 280584.75 143.037186 5950.257324 146.136902 2239.875977 147.148972 11491.052734 149.12851 2532.572266 160.114029 3132.202637 170.117783 4601.228516 186.141785 4908.631836 188.071701 69872.226562 188.093262 4947.243652 188.12825 127780.242188 188.146469 14391.076172 188.164658 5845.042969 188.184052 27300.529297 188.200821 4347.507812 END IONS BEGIN IONS TITLE=CCMSLIB00016356434 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO3/c1-7(6-11)10-9(8(12)13)4-2-3-5-9/h7,10-11H,2-6H2,1H3,(H,12,13) INCHIAUX=UUYZYYSGWPBMCX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1269 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356434 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356434 SCANS=13407 58.06596 5772.90918 59.050011 5857.587891 67.055054 7115.098633 73.06929 2235.514404 75.027107 4973.831543 76.076317 19307.058594 79.201714 2313.054688 80.057152 2576.42627 84.081413 112933.804688 84.085548 1966.11377 89.792343 2506.280518 92.549728 3904.145264 92.554619 3362.185791 114.092033 3312.173828 124.112419 14309.832031 130.086472 24385.675781 142.099808 12484.470703 142.12265 1899356.375 142.140411 8141.254883 142.145874 13551.551758 142.171951 3089.428467 144.065247 2613.237305 152.106812 7861.219238 160.114258 3359.151123 170.080902 10605.349609 170.117752 17467.292969 188.073822 4219.18457 188.091965 8571.133789 188.128067 750579.5 188.143112 22035.269531 188.174835 6032.408203 208.634064 2741.570312 END IONS BEGIN IONS TITLE=CCMSLIB00016356435 PEPMASS=188.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO3/c1-7(6-11)10-9(8(12)13)4-2-3-5-9/h7,10-11H,2-6H2,1H3,(H,12,13) INCHIAUX=UUYZYYSGWPBMCX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356435 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356435 SCANS=13408 51.339321 3476.487305 51.731609 2987.637451 53.118271 2986.716553 55.756161 2795.074463 59.050098 5005.313965 59.742168 2863.621338 67.055008 7821.148438 76.076363 17582.796875 77.945923 3665.29126 84.081383 140705.59375 84.086403 7590.234375 90.038422 3437.915771 91.22818 3295.553467 92.550102 16507.517578 98.97438 3426.053955 99.085663 3699.052734 102.231613 4018.932373 124.112373 21680.412109 130.086609 31842.273438 142.099777 16144.951172 142.12265 2198983.25 142.140381 9536.882812 142.145859 13761.561523 152.107086 12478.582031 170.117554 20665.179688 181.848267 4983.970215 188.071716 9487.636719 188.128052 864900.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356436 PEPMASS=210.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO3/c1-7(6-11)10-9(8(12)13)4-2-3-5-9/h7,10-11H,2-6H2,1H3,(H,12,13) INCHIAUX=UUYZYYSGWPBMCX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1423 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356436 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356436 SCANS=13409 50.511539 1415.327881 54.491459 1682.527222 60.883739 1413.787964 65.540382 1444.439453 70.030373 1602.330688 71.982849 35591.410156 80.676453 1637.211792 82.976578 1672.946655 85.019096 24814.015625 86.015488 11728.231445 92.550346 9375.463867 98.051872 3423.400635 98.058083 55878.171875 124.087059 2781.303711 135.041748 6146.016602 152.118835 1692.19104 153.622894 1751.224365 164.106308 4214.996582 171.11087 4269.65918 192.101212 15779.677734 192.130081 78747.585938 210.109833 143621.09375 210.139145 19455.724609 229.360596 1869.178955 END IONS BEGIN IONS TITLE=CCMSLIB00016356437 PEPMASS=205.155 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 6) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC1(C(=O)O)CCCC1 INCHI=InChI=1S/C9H17NO3/c1-7(6-11)10-9(8(12)13)4-2-3-5-9/h7,10-11H,2-6H2,1H3,(H,12,13) INCHIAUX=UUYZYYSGWPBMCX-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356437 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356437 SCANS=13410 50.56274 4436.989258 56.050308 6052.181641 59.061211 30301.966797 60.23 4709.156738 61.011459 30386.359375 70.065781 18013.880859 71.073708 40686.027344 74.060822 6569.986328 83.201477 5587.505859 84.081772 6583.206543 85.081444 73158.9375 85.784233 5561.834961 86.281357 5471.528809 89.071426 77616.398438 91.087013 8575.674805 92.549423 16158.474609 94.065453 6133.100098 99.091927 23261.683594 110.536797 5470.682129 110.872864 5234.639648 113.084053 5804.85498 114.09182 9448.667969 116.070778 6512.416992 117.102493 218630.921875 129.102005 25766.792969 130.086319 100904.71875 131.117737 21128.664062 132.101929 17464.550781 145.084244 59865.292969 145.097061 161697.21875 146.104858 122867.273438 147.112732 527613.5625 187.144836 28945.197266 205.103729 7876.359375 205.115021 20514.501953 205.154587 3383007.0 205.185547 12260.069336 205.194565 19656.884766 END IONS BEGIN IONS TITLE=CCMSLIB00016356438 PEPMASS=180.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CS)C(=O)O INCHI=InChI=1S/C6H13NO3S/c1-4(2-8)7-5(3-11)6(9)10/h4-5,7-8,11H,2-3H2,1H3,(H,9,10) INCHIAUX=JOBBCOOMQBGCSF-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1017 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356438 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356438 SCANS=13411 57.892139 3369.602295 58.063671 3551.226074 58.066059 56044.058594 58.99577 20179.273438 59.0499 14692.640625 60.283081 3392.520264 61.0116 28127.197266 75.027069 37556.242188 76.022141 27911.953125 76.076393 176355.078125 79.029984 3420.191406 86.990463 41839.601562 88.076248 13795.395508 89.284607 3463.528809 91.850311 3973.632324 92.551697 12776.483398 102.072441 55352.1875 103.056686 10835.136719 104.672127 3805.826904 105.000793 74881.351562 105.070137 32306.947266 116.053223 8853.013672 118.068604 4187.21582 120.082817 51377.050781 122.027046 37964.890625 134.055374 5381.441895 134.06337 505630.0625 136.078857 8566.283203 144.063934 4958.265137 145.031784 9382.729492 146.08136 15643.939453 162.05806 5501.591309 162.074966 11170.525391 180.056 3455.628662 180.06897 349549.0625 180.08606 45988.191406 180.103775 15442.078125 180.138229 27269.261719 END IONS BEGIN IONS TITLE=CCMSLIB00016356439 PEPMASS=180.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CS)C(=O)O INCHI=InChI=1S/C6H13NO3S/c1-4(2-8)7-5(3-11)6(9)10/h4-5,7-8,11H,2-3H2,1H3,(H,9,10) INCHIAUX=JOBBCOOMQBGCSF-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356439 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356439 SCANS=13412 58.061741 9172.958008 58.066002 619001.4375 58.068321 6891.334961 58.995831 239799.0 59.050011 157913.59375 59.05254 4744.174805 70.065971 30907.529297 73.011383 11553.691406 76.022247 347834.1875 76.026611 15069.848633 76.076393 2113850.0 76.085342 11595.594727 86.98262 10889.166016 86.990494 624482.125 88.039864 36224.90625 88.076286 198306.40625 90.037621 13785.383789 92.549713 8044.483398 99.026741 51630.566406 100.076141 51001.585938 102.89537 7732.63916 105.000832 941753.9375 105.069946 12294.617188 105.494072 8597.842773 108.048019 10803.666016 110.365433 7625.07666 116.053131 160273.0625 122.02713 376723.84375 122.036049 16985.613281 128.070999 9336.579102 134.036469 11986.323242 134.063385 6105330.5 134.084488 34767.351562 144.047821 12045.216797 145.031631 125932.375 146.081116 215511.5 162.058273 97778.671875 175.154877 8787.995117 178.127365 7700.360352 180.068695 4346390.5 180.101868 30161.958984 180.121063 10664.838867 180.138351 15946.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016356440 PEPMASS=202.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CS)C(=O)O INCHI=InChI=1S/C6H13NO3S/c1-4(2-8)7-5(3-11)6(9)10/h4-5,7-8,11H,2-3H2,1H3,(H,9,10) INCHIAUX=JOBBCOOMQBGCSF-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356440 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356440 SCANS=13413 51.20821 40405.101562 60.747082 36210.480469 92.5494 71652.570312 98.058189 517889.125 109.135208 43550.363281 126.982307 160034.15625 184.039795 213724.546875 202.050705 6226556.5 202.117172 43486.769531 END IONS BEGIN IONS TITLE=CCMSLIB00016356441 PEPMASS=133.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCN INCHI=InChI=1S/C6H16N2O/c1-6(5-9)8-4-2-3-7/h6,8-9H,2-5,7H2,1H3 INCHIAUX=UJMGCLJMZKEKAP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1787 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356441 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356441 SCANS=13414 58.066021 809336.0625 59.050079 11659.513672 60.57317 4859.441895 70.065887 24136.892578 72.081573 10548.179688 75.582603 5872.01709 76.076424 39956.601562 88.071571 5462.163086 88.076271 290993.75 92.552803 9946.493164 98.096916 81035.15625 112.695107 6892.858398 113.978996 5533.770996 116.090309 35860.558594 116.093697 28347.759766 116.107246 4550944.0 116.120903 22669.935547 116.124321 32298.220703 133.113068 11523.348633 133.13356 2088987.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356442 PEPMASS=261.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CO INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h8-9,16H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=UVKPSNIRIRFQDE-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356442 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356442 SCANS=13415 55.07164 1608.570312 58.065811 3777.43457 60.08165 20214.701172 61.011421 9167.291016 76.076363 53966.84375 86.494034 1832.104248 91.087082 7592.854004 92.552513 3930.20459 109.147057 1800.522583 113.059959 25007.042969 114.091476 2184.111084 116.346672 1666.634888 126.580818 1811.173828 128.107193 12397.849609 130.122391 3320.098389 136.078949 324501.21875 137.081802 6820.581543 143.117477 2679.988037 143.540344 1864.802734 145.096268 2115.409668 149.128418 63627.691406 157.13446 2189.277344 187.144135 2958.697754 203.138489 3774.820801 261.179321 19878.292969 261.220581 5232.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016356443 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CO INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h8-9,16H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=UVKPSNIRIRFQDE-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356443 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356443 SCANS=13416 65.297363 66425.617188 70.062149 93927.539062 70.065826 981450.0625 71.06118 201830.796875 72.081497 425283.46875 73.697128 54035.742188 76.076134 137554.203125 79.279739 63027.84375 88.087509 3058122.0 88.093178 91258.054688 92.550926 186748.28125 96.593758 68990.96875 97.076683 155630.375 112.112389 404244.90625 113.071281 362665.9375 115.087158 63254.363281 115.481392 63893.0625 116.070511 236882.421875 128.107056 3689410.75 128.481812 61362.832031 130.122711 4167187.75 130.130463 81243.75 133.948563 56731.855469 140.118393 125296.773438 141.102417 532108.5625 142.133698 637291.9375 149.128479 81863.578125 155.117493 252559.765625 156.101608 238569.296875 158.128677 6065152.0 170.128143 67242.171875 171.112564 144632.640625 172.144257 1221184.625 173.128265 1433635.625 174.11235 5783263.0 174.127914 125195.703125 175.267212 61977.097656 186.123962 236478.0625 191.138687 70296.78125 199.107193 332130.4375 216.133987 1959009.875 217.202881 356763.5625 243.180954 260509.515625 261.191895 22353238.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356444 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CO INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h8-9,16H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=UVKPSNIRIRFQDE-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356444 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356444 SCANS=13417 50.594101 10765.436523 56.136971 12834.041992 59.572041 11451.302734 65.297394 21960.078125 69.058708 13934.537109 69.613312 12927.061523 70.062218 25347.742188 70.06588 339105.75 71.061119 82871.203125 72.077904 19810.119141 72.081543 208695.40625 76.076286 49898.300781 80.826408 12903.080078 84.713379 16223.046875 88.076523 35884.894531 88.087517 1165715.875 88.091881 20588.943359 88.093086 32788.164062 92.548988 37910.101562 92.555153 23470.757812 96.250023 13098.34668 97.076523 49750.226562 98.060364 24986.523438 106.10247 12936.456055 112.112488 155548.375 113.071411 136474.84375 114.103302 15632.958008 115.075317 22770.136719 115.086906 23947.527344 115.110474 33321.601562 116.070877 83110.828125 128.107071 1503849.5 128.120972 21340.058594 130.122696 1760750.125 140.117935 48344.28125 141.102264 185504.53125 142.133774 227887.578125 147.148956 38040.828125 149.000992 26929.001953 149.128937 21585.099609 155.117599 114589.578125 156.102509 95393.617188 158.09317 20355.523438 158.128723 2290952.25 168.112778 22334.816406 171.113007 52803.777344 172.130997 10991.398438 172.144165 423660.6875 173.128418 473595.84375 174.112396 1997880.0 186.123444 113729.25 186.149002 71584.84375 191.139069 32723.84375 199.107117 104741.390625 202.142746 37162.257812 216.117844 13005.8125 216.13414 664743.9375 216.168732 33296.964844 217.201828 123858.71875 220.037827 61807.265625 243.182068 70187.273438 243.205017 18907.511719 261.134613 57782.761719 261.191925 7794860.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356445 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CO INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h8-9,16H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=UVKPSNIRIRFQDE-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356445 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356445 SCANS=13418 74.443977 8085.773926 91.201553 8355.660156 92.551071 20606.755859 95.96315 8361.698242 108.236053 7926.242188 110.068878 10472.179688 119.15802 7728.816895 135.052795 19541.644531 138.052612 21339.119141 174.050079 18438.654297 178.08371 127259.523438 180.110672 27105.572266 190.09465 32520.652344 192.068146 9555.183594 192.108688 10370.865234 195.110336 1496516.25 196.067688 12181.768555 196.075928 20890.123047 196.094376 668029.5 206.092056 10834.28418 208.105042 21028.230469 213.120178 18026.996094 220.085419 16667.552734 220.105453 198207.59375 221.089478 80720.960938 238.115906 377318.5625 264.048157 8750.068359 265.104797 12422.013672 265.163208 1897396.0 266.147705 51091.871094 283.173584 759108.5625 283.199432 61888.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016356446 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](N)C(=O)O)N(C)C(C)CO INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15(3)11(13-2)14-6-4-5-9(12)10(17)18/h8-9,16H,4-7,12H2,1-3H3,(H,13,14)(H,17,18)/t8?,9-/m0/s1 INCHIAUX=UVKPSNIRIRFQDE-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356446 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356446 SCANS=13419 56.676399 8157.439941 62.050621 8818.738281 62.053848 10208.297852 64.444557 8476.486328 66.289864 9638.479492 71.309227 7987.862793 80.753647 8484.568359 92.550247 21687.701172 92.555428 9265.741211 93.042587 16426.724609 110.068764 17265.265625 128.106659 12104.661133 134.062988 12410.245117 135.052597 26772.927734 138.052155 67041.742188 148.078674 11997.076172 148.920288 9823.847656 150.088913 11381.567383 163.048553 13696.771484 166.211655 9458.972656 174.050003 43912.226562 177.09964 10361.895508 178.083679 325500.75 178.095398 8716.326172 180.110565 46105.992188 190.095016 94532.015625 195.110352 3433172.75 196.09436 1431103.375 196.113205 22894.625 207.097916 29585.830078 208.105408 32020.564453 213.120575 58429.964844 220.105392 431480.1875 221.089523 158090.03125 235.151382 13352.155273 238.115952 763345.625 243.18132 37753.894531 247.151337 13063.102539 265.104736 23812.013672 265.163269 4272870.0 266.147675 114831.507812 281.162445 8854.131836 283.173767 1636759.25 301.972809 10457.27832 END IONS BEGIN IONS TITLE=CCMSLIB00016356447 PEPMASS=261.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CO)C(=O)O)NC INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=DCDBRHICQIZFNX-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:695 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356447 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356447 SCANS=13420 55.07164 1608.570312 58.065811 3777.43457 60.08165 20214.701172 61.011421 9167.291016 76.076363 53966.84375 86.494034 1832.104248 91.087082 7592.854004 92.552513 3930.20459 109.147057 1800.522583 113.059959 25007.042969 114.091476 2184.111084 116.346672 1666.634888 126.580818 1811.173828 128.107193 12397.849609 130.122391 3320.098389 136.078949 324501.21875 137.081802 6820.581543 143.117477 2679.988037 143.540344 1864.802734 145.096268 2115.409668 149.128418 63627.691406 157.13446 2189.277344 187.144135 2958.697754 203.138489 3774.820801 261.179321 19878.292969 261.220581 5232.201172 END IONS BEGIN IONS TITLE=CCMSLIB00016356448 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CO)C(=O)O)NC INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=DCDBRHICQIZFNX-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1561 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356448 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356448 SCANS=13421 65.297363 66425.617188 70.062149 93927.539062 70.065826 981450.0625 71.06118 201830.796875 72.081497 425283.46875 73.697128 54035.742188 76.076134 137554.203125 79.279739 63027.84375 88.087509 3058122.0 88.093178 91258.054688 92.550926 186748.28125 96.593758 68990.96875 97.076683 155630.375 112.112389 404244.90625 113.071281 362665.9375 115.087158 63254.363281 115.481392 63893.0625 116.070511 236882.421875 128.107056 3689410.75 128.481812 61362.832031 130.122711 4167187.75 130.130463 81243.75 133.948563 56731.855469 140.118393 125296.773438 141.102417 532108.5625 142.133698 637291.9375 149.128479 81863.578125 155.117493 252559.765625 156.101608 238569.296875 158.128677 6065152.0 170.128143 67242.171875 171.112564 144632.640625 172.144257 1221184.625 173.128265 1433635.625 174.11235 5783263.0 174.127914 125195.703125 175.267212 61977.097656 186.123962 236478.0625 191.138687 70296.78125 199.107193 332130.4375 216.133987 1959009.875 217.202881 356763.5625 243.180954 260509.515625 261.191895 22353238.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356449 PEPMASS=261.192 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CO)C(=O)O)NC INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=DCDBRHICQIZFNX-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1467 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356449 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356449 SCANS=13422 50.594101 10765.436523 56.136971 12834.041992 59.572041 11451.302734 65.297394 21960.078125 69.058708 13934.537109 69.613312 12927.061523 70.062218 25347.742188 70.06588 339105.75 71.061119 82871.203125 72.077904 19810.119141 72.081543 208695.40625 76.076286 49898.300781 80.826408 12903.080078 84.713379 16223.046875 88.076523 35884.894531 88.087517 1165715.875 88.091881 20588.943359 88.093086 32788.164062 92.548988 37910.101562 92.555153 23470.757812 96.250023 13098.34668 97.076523 49750.226562 98.060364 24986.523438 106.10247 12936.456055 112.112488 155548.375 113.071411 136474.84375 114.103302 15632.958008 115.075317 22770.136719 115.086906 23947.527344 115.110474 33321.601562 116.070877 83110.828125 128.107071 1503849.5 128.120972 21340.058594 130.122696 1760750.125 140.117935 48344.28125 141.102264 185504.53125 142.133774 227887.578125 147.148956 38040.828125 149.000992 26929.001953 149.128937 21585.099609 155.117599 114589.578125 156.102509 95393.617188 158.09317 20355.523438 158.128723 2290952.25 168.112778 22334.816406 171.113007 52803.777344 172.130997 10991.398438 172.144165 423660.6875 173.128418 473595.84375 174.112396 1997880.0 186.123444 113729.25 186.149002 71584.84375 191.139069 32723.84375 199.107117 104741.390625 202.142746 37162.257812 216.117844 13005.8125 216.13414 664743.9375 216.168732 33296.964844 217.201828 123858.71875 220.037827 61807.265625 243.182068 70187.273438 243.205017 18907.511719 261.134613 57782.761719 261.191925 7794860.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356450 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CO)C(=O)O)NC INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=DCDBRHICQIZFNX-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356450 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356450 SCANS=13423 74.443977 8085.773926 91.201553 8355.660156 92.551071 20606.755859 95.96315 8361.698242 108.236053 7926.242188 110.068878 10472.179688 119.15802 7728.816895 135.052795 19541.644531 138.052612 21339.119141 174.050079 18438.654297 178.08371 127259.523438 180.110672 27105.572266 190.09465 32520.652344 192.068146 9555.183594 192.108688 10370.865234 195.110336 1496516.25 196.067688 12181.768555 196.075928 20890.123047 196.094376 668029.5 206.092056 10834.28418 208.105042 21028.230469 213.120178 18026.996094 220.085419 16667.552734 220.105453 198207.59375 221.089478 80720.960938 238.115906 377318.5625 264.048157 8750.068359 265.104797 12422.013672 265.163208 1897396.0 266.147705 51091.871094 283.173584 759108.5625 283.199432 61888.816406 END IONS BEGIN IONS TITLE=CCMSLIB00016356451 PEPMASS=283.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_hydroxyacetone (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CNC(=NCCC[C@H](NC(C)CO)C(=O)O)NC INCHI=InChI=1S/C11H24N4O3/c1-8(7-16)15-9(10(17)18)5-4-6-14-11(12-2)13-3/h8-9,15-16H,4-7H2,1-3H3,(H,17,18)(H2,12,13,14)/t8?,9-/m0/s1 INCHIAUX=DCDBRHICQIZFNX-GKAPJAKFSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356451 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356451 SCANS=13424 56.676399 8157.439941 62.050621 8818.738281 62.053848 10208.297852 64.444557 8476.486328 66.289864 9638.479492 71.309227 7987.862793 80.753647 8484.568359 92.550247 21687.701172 92.555428 9265.741211 93.042587 16426.724609 110.068764 17265.265625 128.106659 12104.661133 134.062988 12410.245117 135.052597 26772.927734 138.052155 67041.742188 148.078674 11997.076172 148.920288 9823.847656 150.088913 11381.567383 163.048553 13696.771484 166.211655 9458.972656 174.050003 43912.226562 177.09964 10361.895508 178.083679 325500.75 178.095398 8716.326172 180.110565 46105.992188 190.095016 94532.015625 195.110352 3433172.75 196.09436 1431103.375 196.113205 22894.625 207.097916 29585.830078 208.105408 32020.564453 213.120575 58429.964844 220.105392 431480.1875 221.089523 158090.03125 235.151382 13352.155273 238.115952 763345.625 243.18132 37753.894531 247.151337 13063.102539 265.104736 23812.013672 265.163269 4272870.0 266.147675 114831.507812 281.162445 8854.131836 283.173767 1636759.25 301.972809 10457.27832 END IONS BEGIN IONS TITLE=CCMSLIB00016356452 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=FYGAYEQVYVHSGE-ALKRTJFJSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1683 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356452 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356452 SCANS=13425 58.066021 317498.0625 61.365139 39956.984375 62.21917 38038.863281 63.471981 45985.039062 63.976589 46282.628906 67.36821 45393.796875 69.650146 39240.554688 70.83242 43730.96875 76.022217 64025.777344 76.076538 273369.875 84.045021 1990428.0 85.029053 101845.382812 86.990379 120542.070312 92.551338 202340.9375 93.854523 49395.84375 96.081299 316022.8125 102.055183 145037.65625 105.000923 167902.453125 114.091522 173660.9375 122.027206 315710.21875 123.748039 54023.410156 124.075943 623729.875 130.049927 2013884.875 142.032104 1124719.75 142.086288 6784362.5 160.096649 413721.875 170.026306 64771.914062 170.08107 8025081.0 188.037491 3438152.25 188.0513 49718.964844 188.091675 5275720.5 206.101685 347106.21875 216.032669 356890.9375 234.042877 6321358.0 245.09729 68542.875 263.105713 2950737.0 291.100098 218669.140625 302.138641 54957.039062 309.111206 10137216.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356453 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=FYGAYEQVYVHSGE-ALKRTJFJSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356453 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356453 SCANS=13426 60.35955 1573.907837 67.407639 2063.095459 71.481377 2038.403687 71.628563 1853.025146 72.286163 1856.964844 78.219521 1867.402222 84.04493 9638.632812 92.551804 2836.582031 111.329147 2342.599609 130.049774 10474.416992 130.818802 2052.201416 142.031616 5034.052246 142.086227 34332.796875 170.081039 42053.292969 188.036835 18219.132812 188.091599 38115.136719 215.81839 2651.320557 216.031738 2810.409668 228.17926 2123.282715 234.042755 36579.839844 263.105469 19523.933594 266.796387 2196.35083 309.111176 62305.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016356454 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=FYGAYEQVYVHSGE-ALKRTJFJSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:3108 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356454 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356454 SCANS=13427 58.06596 1679.364136 60.04509 1573.597412 62.316631 1726.293213 63.663471 1635.6521 64.510529 1699.673096 64.513786 2011.180542 84.045029 16609.597656 105.001068 2654.381104 124.075996 4914.951172 130.049927 13517.84668 142.032043 7380.166016 142.086166 53795.207031 169.2668 2155.080566 170.081039 49530.867188 188.037369 20227.570312 188.091629 33853.308594 234.042786 41662.464844 263.106384 15921.044922 309.075165 3035.626953 309.110901 63718.808594 END IONS BEGIN IONS TITLE=CCMSLIB00016356455 PEPMASS=309.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=FYGAYEQVYVHSGE-ALKRTJFJSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:3441 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356455 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356455 SCANS=13428 53.98354 1873.097534 57.43745 1993.194824 58.065899 5165.458496 76.076302 4309.82666 84.044998 34169.496094 86.595734 2406.726318 92.549973 3154.48584 92.554916 2276.654053 96.0811 6517.647949 100.713287 2031.864136 103.945396 1910.182861 105.000519 4703.563965 122.027031 7198.667969 124.075653 8859.119141 130.049942 38670.050781 138.91893 2594.423096 142.031693 13219.191406 142.086197 123617.046875 142.09761 3978.763184 160.096619 4604.25293 164.235138 2082.201172 170.080994 121162.859375 170.096146 3270.526123 188.03743 49038.292969 188.091599 99345.117188 206.102097 6049.742676 215.587189 2474.169189 216.031952 5976.317383 234.042862 108721.53125 263.105804 48051.796875 309.111023 178682.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356456 PEPMASS=331.093 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6S/c1-6(4-14)12-7(10(16)17)2-3-9(15)13-8(5-20)11(18)19/h6-8,12,14,20H,2-5H2,1H3,(H,13,15)(H,16,17)(H,18,19)/t6?,7-,8-/m0/s1 INCHIAUX=FYGAYEQVYVHSGE-ALKRTJFJSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356456 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356456 SCANS=13429 55.86657 25988.712891 63.147099 32845.585938 64.56601 31559.8125 71.781738 37033.546875 71.786034 31990.580078 75.227211 36136.273438 76.927338 29834.742188 77.935966 28221.226562 80.457138 28621.050781 92.548607 74554.9375 92.554527 76930.421875 98.058243 37197.542969 99.133057 33510.464844 105.177429 29542.236328 144.009048 644725.9375 149.07785 32296.369141 166.083633 113601.804688 170.080887 111724.984375 178.046295 42882.730469 182.078903 293430.3125 192.063065 425953.71875 210.019485 148893.203125 210.073502 7621654.5 212.036057 56030.023438 227.098404 36748.804688 228.03006 281815.75 228.084015 640298.125 238.014069 73352.695312 256.024628 1003880.5 295.072876 47166.855469 297.108307 60718.253906 313.082703 656734.5625 331.011749 96960.625 331.092987 12210436.0 331.175751 100861.203125 END IONS BEGIN IONS TITLE=CCMSLIB00016356457 PEPMASS=238.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO6/c1-5(2-11)10-6(3-12)8(15)9(16)7(14)4-13/h3,5-11,13-16H,2,4H2,1H3/t5?,6-,7+,8+,9+/m0/s1 INCHIAUX=IRXZOYFFSQLFFS-HTOGSTSBSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356457 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356457 SCANS=13430 58.063808 10295.102539 58.06694 56143.285156 59.05085 5374.560059 59.3009 4053.935059 69.035103 7560.771484 72.046227 27797.708984 72.08239 5411.039551 72.42308 4579.701172 74.814651 5171.817383 76.072769 11253.719727 76.077461 55949.585938 81.034798 5641.130371 84.046066 17739.345703 84.08239 22211.474609 85.030128 24317.431641 86.061653 23815.480469 88.0774 22503.71875 92.548958 20295.207031 92.555443 13746.257812 93.994087 4385.967285 94.418457 4478.123047 96.045769 5300.154785 96.069809 38588.964844 96.082039 5299.440918 97.030067 35558.328125 98.061462 13644.905273 99.045601 14905.469727 100.069946 17516.955078 100.076149 290307.25 103.03933 45859.710938 108.045609 5607.803223 109.077263 14716.826172 112.075958 122658.226562 114.055252 30511.091797 114.091621 27381.050781 116.071854 19085.896484 117.055847 15961.297852 118.086601 88953.546875 124.076767 15711.320312 126.056084 19683.181641 126.092491 17214.160156 127.040092 21803.775391 128.070908 8241.146484 130.072083 7846.518555 130.086319 256368.5625 134.096069 4629.962402 135.044662 8786.316406 136.077255 7919.463379 138.091248 29416.328125 140.070572 102931.210938 140.080658 6404.921387 142.086258 240818.28125 142.267151 6114.026367 144.066193 16375.213867 144.102402 7242.249512 152.118134 37153.722656 153.065796 5632.035156 154.086288 52313.585938 154.095993 4110.783203 156.101944 80813.21875 160.096695 7248.420898 162.077164 14153.90625 166.086472 43870.34375 172.082001 7009.478027 172.096619 132508.796875 172.11026 8250.772461 174.112946 14812.061523 182.817078 4508.193848 184.096725 173406.328125 194.147842 7096.501953 196.108566 5764.095703 202.107285 697484.0625 220.072998 13526.936523 220.117767 2083888.5 236.120224 25129.429688 238.128983 414822.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016356458 PEPMASS=260.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C9H19NO6/c1-5(2-11)10-6(3-12)8(15)9(16)7(14)4-13/h3,5-11,13-16H,2,4H2,1H3/t5?,6-,7+,8+,9+/m0/s1 INCHIAUX=IRXZOYFFSQLFFS-HTOGSTSBSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1597 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356458 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356458 SCANS=13431 53.389832 15819.203125 62.297871 16312.652344 66.796417 17055.019531 71.824387 18138.197266 81.019051 64736.402344 88.086884 20047.326172 92.548058 37042.257812 92.553802 56773.367188 101.016907 17430.351562 107.462914 20475.673828 113.021301 67581.046875 140.045349 108296.945312 140.050827 53159.871094 140.068115 13195259.0 140.0905 79105.8125 143.031479 2719634.5 152.068802 31624.876953 170.078659 457856.625 202.673599 21066.201172 242.086472 47744.453125 260.054321 35511.050781 260.110291 6044572.5 261.192108 52308.964844 END IONS BEGIN IONS TITLE=CCMSLIB00016356459 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O7S/c1-7(5-17)15-8(13(22)23)2-3-10(18)16-9(6-24)12(21)14-4-11(19)20/h7-9,15,17,24H,2-6H2,1H3,(H,14,21)(H,16,18)(H,19,20)(H,22,23) INCHIAUX=CULLAQBDCXSETC-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356459 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356459 SCANS=13432 59.836529 10085.814453 60.644249 10785.399414 69.989418 16730.599609 76.022263 104482.882812 76.076042 25098.900391 84.045036 259893.4375 86.990623 13730.423828 92.295967 11904.304688 92.549309 46154.96875 92.555687 26867.023438 96.081299 52446.125 100.293404 15293.217773 114.091766 19249.134766 116.016724 126904.25 124.075737 100912.617188 130.050125 134703.046875 142.032104 604857.8125 142.086212 524083.5625 144.011017 114552.234375 160.096848 42125.675781 162.021729 396517.71875 170.026932 396133.65625 170.041443 26412.574219 170.065857 31615.888672 170.081055 1402574.25 179.048355 352494.0625 188.037369 58952.226562 188.054932 13749.8125 188.091644 1563852.5 199.053757 88660.398438 227.048157 58270.945312 245.058655 619697.9375 273.053467 103324.390625 291.064362 532173.5 291.100494 204534.296875 348.121674 27028.955078 366.132599 1334783.625 366.179993 34401.796875 END IONS BEGIN IONS TITLE=CCMSLIB00016356460 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O7S/c1-7(5-17)15-8(13(22)23)2-3-10(18)16-9(6-24)12(21)14-4-11(19)20/h7-9,15,17,24H,2-6H2,1H3,(H,14,21)(H,16,18)(H,19,20)(H,22,23) INCHIAUX=CULLAQBDCXSETC-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:3409 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356460 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356460 SCANS=13433 53.18409 1778.88501 65.657753 1948.177246 74.569527 1942.707153 76.39151 2336.133057 84.045036 5691.052734 122.916 2022.38562 124.075768 3533.331055 136.027725 2486.983643 136.575836 2114.733887 142.032166 13702.549805 142.086136 13219.583984 144.010773 2488.833496 159.084366 2203.601562 162.021957 7031.042969 163.334381 2368.308838 170.027023 4986.520508 170.081009 24271.642578 179.048523 9939.864258 188.091446 34414.886719 199.050919 3122.219482 222.442291 2369.286133 227.046585 2988.76416 237.064758 2289.263184 245.0578 11046.248047 254.307465 2268.213623 273.05249 3971.490234 287.81131 2829.348145 291.064423 11297.464844 291.098785 5034.406738 317.958191 2782.533203 332.714539 2360.446533 366.131378 25827.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016356461 PEPMASS=388.115 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23N3O7S/c1-7(5-17)15-8(13(22)23)2-3-10(18)16-9(6-24)12(21)14-4-11(19)20/h7-9,15,17,24H,2-6H2,1H3,(H,14,21)(H,16,18)(H,19,20)(H,22,23) INCHIAUX=CULLAQBDCXSETC-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356461 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356461 SCANS=13434 72.398773 12153.678711 92.548157 28355.830078 92.554413 38257.453125 97.027473 18522.324219 98.021896 14821.71875 126.091721 84966.507812 161.068573 17127.822266 165.099304 16592.207031 166.083389 27728.943359 167.042435 16048.180664 170.081192 30198.417969 176.01413 28871.671875 182.077881 24712.072266 184.001755 166556.3125 186.527695 14230.657227 187.802811 13158.851562 192.063095 146247.171875 201.030273 325978.84375 205.05864 44191.773438 209.053986 16990.603516 210.019302 31660.105469 210.053375 29734.580078 210.073563 525029.0625 210.088943 12748.356445 217.057144 17213.833984 220.004105 23219.339844 228.029739 30225.292969 239.063522 52901.667969 251.064026 43290.648438 251.9888 17065.140625 256.024933 137040.265625 267.038513 80178.21875 277.631378 15415.979492 279.058197 100450.289062 285.051361 754819.875 287.101135 19362.724609 295.035797 17656.314453 309.764771 14906.602539 313.0466 714884.875 313.082214 91901.773438 326.331696 13236.650391 331.093292 141990.890625 336.117035 15286.698242 340.09314 22953.992188 342.107941 43070.125 344.12558 76071.6875 354.126923 54651.636719 370.104492 298637.875 388.114502 4789448.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356462 PEPMASS=194.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C7H15NO3S/c1-5(4-9)8-6(2-3-12)7(10)11/h5-6,8-9,12H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=FBNVOUMOASZAMO-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356462 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356462 SCANS=13435 52.637951 14564.329102 56.050369 60137.378906 58.065971 253982.9375 59.05011 25817.148438 59.627621 15275.611328 73.011353 76311.773438 76.076302 44174.523438 90.032082 37356.867188 90.037727 844223.1875 92.552353 114014.210938 100.120049 17999.353516 107.839912 18113.943359 114.091553 229063.5 118.032112 128422.703125 119.015648 28556.638672 130.068756 162086.859375 130.146317 19830.044922 130.670975 18234.037109 136.042496 154548.75 148.054413 44604.484375 148.078918 7039487.5 160.096146 29416.595703 164.106674 41560.945312 176.073669 162904.75 194.084442 2736540.75 194.113419 36366.019531 194.12085 20876.699219 194.144089 43264.980469 END IONS BEGIN IONS TITLE=CCMSLIB00016356463 PEPMASS=216.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](CCS)C(=O)O INCHI=InChI=1S/C7H15NO3S/c1-5(4-9)8-6(2-3-12)7(10)11/h5-6,8-9,12H,2-4H2,1H3,(H,10,11)/t5?,6-/m0/s1 INCHIAUX=FBNVOUMOASZAMO-GDVGLLTNSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1447 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356463 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356463 SCANS=13436 51.49437 15651.717773 71.982788 148148.453125 76.101761 16067.791992 76.784927 15030.954102 85.018898 73813.875 86.015244 80085.890625 87.588364 15435.231445 90.977119 31052.101562 92.55426 19607.320312 112.838043 21790.423828 149.934402 17758.853516 175.051773 21870.230469 198.027512 22624.212891 198.055817 881035.6875 216.066345 4272023.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356464 PEPMASS=184.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O/c1-8(6-13)12(2)4-3-9-5-10-7-11-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=VLLGMRAEWSUTNP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356464 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356464 SCANS=13437 54.034901 54604.605469 56.050388 169272.46875 59.050201 67179.085938 66.034538 47760.519531 67.042557 136804.484375 68.0466 54090.976562 68.050247 1117029.0 70.065842 262929.8125 81.045341 157827.90625 81.058128 62197.398438 82.053337 119894.320312 82.065666 235242.84375 88.064987 109204.734375 88.076241 14315709.0 92.549942 84721.367188 92.555008 70175.554688 94.0532 57057.066406 96.069366 334849.28125 97.007584 51216.023438 97.052429 95748.203125 97.059822 219885.28125 97.063362 737535.8125 97.066071 518282.34375 97.076492 99421600.0 97.086639 638722.4375 97.0895 526920.5 97.093422 238400.0625 97.101051 59413.582031 97.103638 64432.820312 97.108063 57056.820312 109.047653 95712.390625 109.056503 280794.4375 109.060707 847359.1875 109.063904 489886.78125 109.076332 100755400.0 109.088699 649064.625 109.091797 657979.25 109.096519 210751.71875 109.10067 122142.890625 109.105347 63438.90625 109.108597 68966.84375 112.15683 51037.664062 125.070999 79635.539062 126.102654 4672265.5 166.122467 35377.140625 166.133759 2484485.25 179.246384 46501.558594 182.128952 1246039.75 182.143829 93310.304688 184.081192 151899.390625 184.100342 463122.53125 184.109772 1333529.625 184.117706 756198.75 184.144333 186561072.0 184.178329 1031570.0 184.188766 399680.71875 184.19809 249714.15625 184.215881 85074.820312 199.757889 62652.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016356465 PEPMASS=184.144 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O/c1-8(6-13)12(2)4-3-9-5-10-7-11-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=VLLGMRAEWSUTNP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1609 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356465 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356465 SCANS=13438 59.897179 46416.546875 65.39756 54669.648438 68.050179 126721.0 68.080673 55397.753906 88.076286 2141946.75 88.081497 139846.015625 92.553429 255954.90625 95.700783 55363.714844 96.068947 114139.304688 97.076523 15870795.0 103.557648 61572.039062 109.060799 91770.390625 109.07637 15629263.0 117.575287 62681.515625 126.102783 759049.625 166.133804 500958.09375 182.128922 270060.28125 184.110077 246013.015625 184.118179 186165.25 184.144363 38627520.0 184.178177 231650.9375 184.187851 91529.070312 187.542007 67815.40625 198.522797 65406.519531 END IONS BEGIN IONS TITLE=CCMSLIB00016356466 PEPMASS=206.126 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N(C)CCc1c[nH]cn1 INCHI=InChI=1S/C9H17N3O/c1-8(6-13)12(2)4-3-9-5-10-7-11-9/h5,7-8,13H,3-4,6H2,1-2H3,(H,10,11) INCHIAUX=VLLGMRAEWSUTNP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356466 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356466 SCANS=13439 59.06105 3060.574951 62.66927 1570.684204 64.363358 1645.017456 68.664886 1693.788818 72.081421 5435.613281 73.032753 1546.816895 75.026993 2556.282471 79.703857 1838.291626 81.263367 1695.220215 87.027229 2302.325684 88.076088 4856.436035 89.071503 30160.181641 92.554909 1745.398682 93.375771 1919.473389 116.107269 26078.716797 120.67099 2019.913086 130.122711 43004.886719 131.117691 19116.105469 131.126038 83120.046875 176.406754 1843.495728 178.12236 3636.644775 206.085632 5600.209473 206.126282 681869.6875 206.185287 46433.628906 END IONS BEGIN IONS TITLE=CCMSLIB00016356467 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4,6-7,9,12,14H,3,5H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=LYFNIVJLDOSRPF-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356467 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356467 SCANS=13440 52.0215 65787.960938 53.542141 59846.964844 56.48814 62729.851562 57.369808 52995.410156 68.82103 69746.125 70.066048 66420.96875 88.076279 2577970.5 90.977211 967838.5 91.980614 460435.28125 92.551697 232088.34375 96.068703 2170278.75 97.076462 12282639.0 105.596283 67140.21875 109.076317 5760776.0 110.071564 97421.265625 124.08683 933712.8125 125.070908 243436.03125 125.094727 782387.9375 126.091263 129632.765625 126.10247 420459.40625 132.065384 403446.53125 141.065781 176062.546875 153.065826 1590649.875 159.967789 134544.96875 161.192352 64913.960938 184.131454 76676.609375 184.144241 3810764.0 184.16098 133343.546875 210.123215 331508.5 228.134048 13803109.0 228.173828 288510.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356468 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4,6-7,9,12,14H,3,5H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=LYFNIVJLDOSRPF-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1844 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356468 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356468 SCANS=13441 59.92194 17214.332031 60.475891 15749.848633 68.050751 16091.209961 83.060852 29405.574219 88.076263 702481.9375 90.977272 83351.1875 91.980827 44393.320312 92.552467 54727.804688 95.061234 24317.566406 96.068657 512577.25 97.076477 3157941.75 109.076347 1495527.5 124.086922 236857.015625 125.071167 84750.351562 125.094673 155734.0 126.092056 31383.011719 126.102798 114410.21875 132.065567 89978.78125 137.106812 21744.291016 141.065689 56825.652344 153.065704 344192.4375 153.076782 34808.820312 175.730026 19815.507812 184.144196 860972.0625 184.161011 30658.121094 210.124008 90109.21875 225.896194 19634.980469 228.134094 3150084.25 228.174683 119389.695312 END IONS BEGIN IONS TITLE=CCMSLIB00016356469 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4,6-7,9,12,14H,3,5H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=LYFNIVJLDOSRPF-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:2097 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356469 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356469 SCANS=13442 50.493252 2252.279297 57.895161 2157.561523 88.076271 116625.992188 90.977211 4351.590332 91.980217 3491.667236 92.552567 4447.143555 94.085052 2603.89209 95.060959 5353.907715 96.068687 87860.304688 97.076492 495545.25 109.076332 262280.1875 124.086983 54222.1875 125.071037 12382.064453 125.094643 19242.210938 126.093552 2742.94873 126.102547 16857.53125 132.065582 10429.515625 141.065826 9498.711914 153.065842 64429.703125 164.920502 5236.456055 180.113403 6879.42041 182.129684 4086.085449 184.144272 145892.828125 199.205017 3129.693359 206.047501 2876.39917 210.123749 13422.163086 214.543869 2456.295898 228.134171 494940.125 228.170563 6649.045898 END IONS BEGIN IONS TITLE=CCMSLIB00016356470 PEPMASS=228.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4,6-7,9,12,14H,3,5H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=LYFNIVJLDOSRPF-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:2312 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356470 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356470 SCANS=13443 53.207668 7597.589844 62.496109 7120.938477 71.576752 8144.737793 73.351357 7069.774902 78.41127 7803.713379 82.728271 8176.150391 88.07634 326953.4375 92.551987 26248.558594 93.643417 7514.455566 95.061012 8782.523438 96.062553 13236.004883 96.068703 264495.53125 97.076523 1566911.5 109.076363 831395.4375 109.084137 14488.042969 117.243271 7167.457031 124.086952 125065.007812 125.07106 36100.027344 125.094727 88310.492188 126.091583 19193.589844 126.102577 61637.890625 132.065506 54304.667969 141.066162 17935.509766 153.065796 196332.015625 180.112915 20700.798828 184.144333 444538.1875 194.395767 8199.929688 201.372742 8900.986328 210.124146 46309.277344 228.134186 1703662.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356471 PEPMASS=250.116 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C10H17N3O3/c1-7(5-14)12-9(10(15)16)3-8-4-11-6-13(8)2/h4,6-7,9,12,14H,3,5H2,1-2H3,(H,15,16)/t7?,9-/m0/s1 INCHIAUX=LYFNIVJLDOSRPF-NETXQHHPSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1757 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356471 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356471 SCANS=13444 65.563957 19134.970703 87.742668 25786.597656 92.553322 33230.328125 110.057983 209327.15625 119.057999 69564.007812 125.303787 24515.693359 125.993492 24864.171875 147.053268 32266.914062 154.047333 5173238.0 175.047653 194811.71875 232.105179 126310.78125 250.088913 51787.011719 250.115845 2614739.75 250.504166 23966.994141 END IONS BEGIN IONS TITLE=CCMSLIB00016356472 PEPMASS=150.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CO INCHI=InChI=1S/C6H15NOS/c1-6(5-8)7-3-4-9-2/h6-8H,3-5H2,1-2H3 INCHIAUX=JQCRVQGFARNTJN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:567 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356472 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356472 SCANS=13445 57.819248 293580.4375 58.99575 626935.875 59.076019 304650.9375 59.31472 428342.1875 60.003639 422549.0625 62.224659 315417.9375 75.010338 551949.4375 75.018158 2405330.25 75.020126 1939295.5 75.027023 378411360.0 75.036057 2508299.0 75.038223 720800.0625 75.045952 610719.6875 86.591873 408632.34375 92.548492 614704.5625 92.554604 873428.1875 102.091698 1177053.75 150.094696 17657076.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356473 PEPMASS=150.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CO INCHI=InChI=1S/C6H15NOS/c1-6(5-8)7-3-4-9-2/h6-8H,3-5H2,1-2H3 INCHIAUX=JQCRVQGFARNTJN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356473 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356473 SCANS=13446 51.763199 124580.578125 52.11496 84355.625 60.003479 136786.34375 71.660393 106635.015625 75.018143 468374.625 75.020157 397289.8125 75.027008 73121936.0 75.036018 426844.03125 75.038208 145057.921875 75.045898 132705.078125 83.910019 110320.546875 88.172043 96680.429688 91.1521 92056.765625 92.551598 505371.90625 97.319168 94078.09375 102.09169 137229.359375 150.094635 3728829.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356474 PEPMASS=150.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCNC(C)CO INCHI=InChI=1S/C6H15NOS/c1-6(5-8)7-3-4-9-2/h6-8H,3-5H2,1-2H3 INCHIAUX=JQCRVQGFARNTJN-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:387 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356474 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356474 SCANS=13447 53.07164 77783.023438 58.99575 119639.726562 59.74271 86033.078125 60.003941 93201.046875 60.596458 85635.632812 61.011452 396662.5625 62.12735 100100.984375 72.081383 261450.5 75.01812 451614.5625 75.020073 491343.71875 75.027 82183648.0 75.035873 579099.8125 75.040657 125984.296875 75.044456 308189.25 78.681534 91690.78125 79.53286 92403.070312 84.731598 98169.773438 90.091873 1637548.0 91.087219 605380.625 92.084969 168041.25 92.090446 746181.3125 92.552353 192846.90625 102.09153 204927.75 133.471848 104208.015625 150.094635 5658112.5 150.132217 1683120.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356475 PEPMASS=189.16 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)NCCCCNC(C)CO INCHI=InChI=1S/C9H20N2O2/c1-8(7-12)10-5-3-4-6-11-9(2)13/h8,10,12H,3-7H2,1-2H3,(H,11,13) INCHIAUX=CQPRZSGUUQNCSP-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1323 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356475 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356475 SCANS=13448 52.46727 869358.25 58.06604 747895.0 60.045292 1734941.0 62.01992 740951.25 70.891983 763016.3125 72.041397 1529609.125 72.045143 19554108.0 72.077438 1414535.625 72.081528 30713508.0 72.084732 755055.1875 76.076462 4912673.5 76.231644 776652.625 84.800453 823296.6875 92.549477 2459763.5 102.980133 733491.6875 106.316101 784952.75 112.112396 14482814.0 114.075157 2504763.25 114.091621 366940512.0 130.122681 44745556.0 130.132538 1276124.375 131.118195 5177795.0 171.149033 42660188.0 172.132965 1638481.0 189.124023 3703936.0 189.132187 2159057.0 189.159622 550225728.0 189.194641 3355976.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356476 PEPMASS=134.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCO INCHI=InChI=1S/C6H15NO2/c1-6(5-9)7-3-2-4-8/h6-9H,2-5H2,1H3 INCHIAUX=NTFWFIOGDIMJMQ-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356476 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356476 SCANS=13449 54.213581 281063.3125 56.669411 326884.875 58.061729 409516.25 58.066021 23963142.0 59.047298 474364.09375 59.05003 6639742.5 70.06588 2353289.5 72.077461 753190.75 72.081528 17255930.0 72.084557 371213.28125 76.076424 37249748.0 80.65863 360353.71875 84.053009 386715.0625 86.931107 374078.5625 88.076271 9830915.0 92.551987 814113.0625 98.096916 18392348.0 102.479767 352817.6875 116.107246 53995504.0 132.506287 370383.5 134.073105 536460.5625 134.090164 1349267.875 134.096359 2808511.75 134.100922 1871820.75 134.117569 471389856.0 134.134491 2729515.25 134.138855 3549840.0 134.14444 914877.3125 134.156723 581328.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356477 PEPMASS=147.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NCCCCN INCHI=InChI=1S/C7H18N2O/c1-7(6-10)9-5-3-2-4-8/h7,9-10H,2-6,8H2,1H3 INCHIAUX=GSSGKALKKXLXAD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1767 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356477 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356477 SCANS=13450 53.009312 13061.455078 54.75983 13943.5625 55.055031 13515.84375 70.065826 19190.396484 72.07325 88918.875 72.074852 73886.546875 72.081528 14184879.0 72.088051 64880.6875 72.089859 103232.789062 72.099373 24398.265625 76.076332 125501.71875 91.087158 22083.90625 92.550339 117528.125 112.112373 324037.875 116.107277 42904.019531 123.129143 15707.908203 130.102402 56752.699219 130.122665 7881695.0 130.142746 56040.582031 147.149094 1595498.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356478 PEPMASS=220.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-3-4-14-6-8(9(12)13)10-7(2)5-11/h3,7-8,10-11H,1,4-6H2,2H3,(H,12,13)/t7?,8-/m0/s1 INCHIAUX=LUQDNAAIBFQMLY-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:280 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356478 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356478 SCANS=13451 50.57806 6480.509277 53.32959 5437.799316 56.793228 6345.062012 61.011452 36676.550781 75.026917 7383.194824 79.183609 7355.167969 81.07048 7119.383301 82.065742 24681.542969 92.089577 7338.96582 92.548218 17494.460938 92.55468 34801.402344 95.561577 7104.012695 100.076073 995808.1875 100.296799 7545.0 101.521156 7371.450684 113.13781 7514.302246 114.037354 103561.679688 115.028526 15444.81543 115.045227 3083681.75 115.062279 24018.890625 116.052887 35724.972656 128.053909 9087.632812 129.088867 7555.858398 131.779678 7949.791992 142.056778 11977.503906 142.06842 454952.5625 142.079834 11939.519531 142.521378 9455.831055 145.034195 13009.176758 147.953384 7248.907715 149.128235 19234.488281 150.1315 17311.439453 160.079285 21110.898438 160.09668 529784.75 162.168152 12289.898438 167.342743 7714.51709 170.062973 61082.691406 174.058105 130972.875 185.080368 23720.722656 197.338974 7433.120605 202.089371 3432892.0 202.127823 20113.230469 210.226074 6960.683105 220.099686 97437.03125 220.131882 12614.979492 220.209976 23615.386719 END IONS BEGIN IONS TITLE=CCMSLIB00016356479 PEPMASS=220.1 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-3-4-14-6-8(9(12)13)10-7(2)5-11/h3,7-8,10-11H,1,4-6H2,2H3,(H,12,13)/t7?,8-/m0/s1 INCHIAUX=LUQDNAAIBFQMLY-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356479 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356479 SCANS=13452 62.87151 8029.202148 64.709923 6842.502441 73.011398 376629.625 76.076241 12729.727539 81.887787 6927.425293 85.321297 7443.565918 92.550072 25618.400391 92.555389 8688.424805 108.887016 8089.998535 120.962158 6854.425293 124.121529 7665.710938 132.04776 40228.421875 145.031723 1042833.25 146.080948 15579.941406 174.094177 8897.905273 178.052887 14889.208008 209.334061 10558.969727 220.099884 125145.875 220.141693 51401.917969 END IONS BEGIN IONS TITLE=CCMSLIB00016356480 PEPMASS=242.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NC(C)CO)C(=O)O INCHI=InChI=1S/C9H17NO3S/c1-3-4-14-6-8(9(12)13)10-7(2)5-11/h3,7-8,10-11H,1,4-6H2,2H3,(H,12,13)/t7?,8-/m0/s1 INCHIAUX=LUQDNAAIBFQMLY-MQWKRIRWSA-N PUBMED=hydroxyacetone_Amine_Batch5_P7_E10.mzML:scan:1362 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356480 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356480 SCANS=13453 52.697498 28757.654297 65.278587 40183.980469 92.552834 105080.703125 95.010643 125322.875 100.484703 36435.921875 113.069931 38364.625 115.090523 34438.214844 119.902702 34057.339844 130.864426 37120.628906 139.018539 131862.984375 156.045212 76718.617188 167.013657 3186495.5 224.071671 166152.9375 232.621567 48782.980469 242.081894 3764504.75 242.185837 110755.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016356481 PEPMASS=212.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)Nc1c(O)cccc1C(=O)O INCHI=InChI=1S/C10H13NO4/c1-6(5-12)11-9-7(10(14)15)3-2-4-8(9)13/h2-4,6,11-13H,5H2,1H3,(H,14,15) INCHIAUX=LESJPIACLOQTKW-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch4_P7_D10.mzML:scan:560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356481 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356481 SCANS=13454 52.474571 1947.955688 59.05003 27561.429688 80.050163 5217.012207 85.065453 12164.337891 85.262848 2680.7771 92.050003 6062.772949 92.549332 4325.837891 107.727417 3103.923584 108.04493 10024.537109 109.052399 18987.558594 110.049316 3959.089844 110.060349 285276.875 120.044067 4968.17627 120.080803 13970.923828 122.060226 10683.231445 123.068008 29003.101562 124.03997 2842.401367 124.076134 17101.167969 126.67791 2632.027832 128.107635 3617.048828 130.064972 5062.883301 131.049133 4660.862793 133.052048 7201.615234 134.059998 45985.601562 136.017822 9282.27832 136.039276 1318781.75 136.075562 531762.625 136.097336 3514.07666 137.047165 26849.787109 139.062775 3602.860107 147.067429 8443.000977 148.039642 18627.091797 148.050323 3500.166748 148.075562 489833.71875 148.11203 7830.609863 150.054596 5265.112793 150.091339 124063.03125 153.078293 12857.452148 154.031342 3582.133301 154.049774 188075.375 154.08609 12361.029297 158.059891 30760.71875 159.080109 8762.698242 161.083496 4443.419922 164.106461 4014.676025 166.085464 14538.598633 176.07048 340803.53125 176.106445 95135.914062 194.044403 5884.777344 194.0811 1030811.8125 194.094574 18525.8125 194.11734 97715.53125 195.125336 2791.322754 212.091843 554613.9375 212.127548 609995.8125 212.142639 11829.764648 212.161118 11931.835938 212.211258 8182.002441 213.120026 3124.262695 END IONS BEGIN IONS TITLE=CCMSLIB00016356482 PEPMASS=194.104 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)Nc1ncnc2nc[nH]c12 INCHI=InChI=1S/C8H11N5O/c1-5(2-14)13-8-6-7(10-3-9-6)11-4-12-8/h3-5,14H,2H2,1H3,(H2,9,10,11,12,13) INCHIAUX=ILQVDAVOBSQIAG-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch4_P7_D10.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356482 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356482 SCANS=13455 51.947361 1879.170654 53.412109 1363.671387 69.817543 1688.605225 92.552933 1964.183716 105.070122 6715.73291 106.506088 1775.400024 110.794853 1952.98999 111.327499 1779.224609 122.060242 9781.249023 123.068314 1986.245605 130.064926 2764.688721 131.048752 2885.96875 133.088394 9437.515625 134.059921 2991.828613 136.061661 52915.121094 136.075592 31163.525391 145.048401 2269.155029 148.075638 19703.195312 149.083496 3983.167725 150.091278 6718.418945 152.07048 3509.752441 164.106918 88617.804688 164.12117 2996.258057 166.086884 2035.817505 167.092758 3742.117188 176.070572 83259.984375 176.092957 30643.923828 176.106506 3529.98584 177.076477 4662.550781 190.471725 2080.807129 194.082458 9029.898438 194.103577 250195.40625 194.118225 55903.0 194.152405 16325.932617 END IONS BEGIN IONS TITLE=CCMSLIB00016356483 PEPMASS=168.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)Nc1ccc(O)cc1 INCHI=InChI=1S/C9H13NO2/c1-7(6-11)10-8-2-4-9(12)5-3-8/h2-5,7,10-12H,6H2,1H3 INCHIAUX=KDWBBDDRXUONTD-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch4_P7_D10.mzML:scan:519 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356483 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356483 SCANS=13456 55.43531 510438.84375 59.049999 7324822.0 59.05275 943790.25 65.039307 929984.5 66.415428 614867.3125 77.708847 532371.8125 83.630493 549712.5 92.049927 6049440.5 92.552162 1848853.25 93.0336 1120029.875 105.07016 1084080.5 108.044571 1372760.125 109.052528 7183308.5 110.06031 295662304.0 110.07579 1727335.375 111.044319 1937164.125 120.04435 1237991.375 122.060249 1122100.625 122.096527 795750.5 126.379967 542216.625 128.214737 576828.875 132.080627 1161658.25 133.064758 1837339.5 142.265396 619963.0625 146.652817 584104.25 150.091263 89265536.0 168.10173 169727216.0 188.488556 549543.75 189.147339 651729.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016356484 PEPMASS=424.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=amoxicillin_hydroxyacetone (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccc(O)cc1 INCHI=InChI=1S/C19H25N3O6S/c1-9(8-23)20-12(10-4-6-11(24)7-5-10)15(25)21-13-16(26)22-14(18(27)28)19(2,3)29-17(13)22/h4-7,9,12-14,17,20,23-24H,8H2,1-3H3,(H,21,25)(H,27,28)/t9?,12?,13-,14+,17-/m1/s1 INCHIAUX=XDKFVWWPTZDROG-OIOKAESXSA-N PUBMED=hydroxyacetone_Amine_Batch4_P7_D10.mzML:scan:1344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356484 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356484 SCANS=13457 58.06591 41085.8125 59.049809 31197.626953 70.06591 76417.867188 76.076393 2308935.75 76.082741 44734.367188 87.778069 25424.900391 92.552673 148247.3125 94.876892 24691.853516 114.001038 1367371.75 125.835602 26327.634766 134.060013 273138.59375 137.005737 76109.117188 137.070953 34511.277344 139.021332 33656.234375 160.042603 199629.5 162.05426 56696.648438 164.107117 105369.015625 165.065353 130024.835938 165.459824 30404.105469 178.031677 41575.429688 178.276276 30820.509766 180.047272 154172.0 180.1017 224500.625 190.049652 93486.28125 193.060699 81749.789062 206.028473 29701.994141 208.042343 525055.0625 211.071228 144976.953125 215.04808 30641.220703 234.021652 147979.546875 270.422333 29445.365234 275.085419 42724.597656 282.892212 27841.630859 303.079102 48229.476562 305.095032 43317.195312 321.089966 29586.199219 349.084839 152623.1875 424.15271 368006.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016356485 PEPMASS=408.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ampicillin_hydroxyacetone (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1 INCHI=InChI=1S/C19H25N3O5S/c1-10(9-23)20-12(11-7-5-4-6-8-11)15(24)21-13-16(25)22-14(18(26)27)19(2,3)28-17(13)22/h4-8,10,12-14,17,20,23H,9H2,1-3H3,(H,21,24)(H,26,27)/t10?,12-,13-,14+,17-/m1/s1 INCHIAUX=OFTYWOOWXOWSPT-UBKAYBKGSA-N PUBMED=hydroxyacetone_Amine_Batch4_P7_D10.mzML:scan:1244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356485 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356485 SCANS=13458 55.341942 247265.421875 58.065842 287563.96875 70.065842 394166.28125 76.076347 3483532.75 89.39045 256365.796875 92.549553 274569.03125 92.554298 318147.46875 106.065567 3429048.0 114.001167 1863179.75 118.065468 564780.5 121.009758 258752.53125 146.060669 737444.0625 146.096008 1036931.375 146.924789 246398.71875 160.042801 1296339.625 164.053085 1828225.625 164.106934 73298784.0 165.065964 737246.875 174.055359 2818836.5 189.067566 333860.21875 192.047684 5672315.5 193.954422 266427.5625 211.071167 777144.75 236.038986 272554.15625 249.123154 609677.25 263.065643 349560.65625 305.095367 428909.0 390.14801 364084.09375 408.158569 33505164.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356486 PEPMASS=182.118 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_hydroxyacetone (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(NC(C)CO)cc1 INCHI=InChI=1S/C10H15NO2/c1-8(7-12)11-9-3-5-10(13-2)6-4-9/h3-6,8,11-12H,7H2,1-2H3 INCHIAUX=DYJPUIQQBCIFLL-UHFFFAOYSA-N PUBMED=hydroxyacetone_Amine_Batch4_P7_D10.mzML:scan:458 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356486 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356486 SCANS=13459 55.224789 473851.53125 55.731232 499574.6875 59.05006 3712905.5 63.106522 558263.5 71.603737 423842.59375 80.050278 740438.6875 92.050018 4669310.0 92.552032 1395483.125 93.057716 5000912.5 100.117973 536245.25 108.044708 15676442.0 109.044983 1225707.25 109.052544 36912172.0 110.060463 1622783.5 122.060158 4973761.0 123.049507 1926992.875 123.053703 1529249.5 123.068031 315268800.0 123.086479 1748064.75 124.05719 2648400.25 124.075821 374892256.0 124.090683 1688363.375 124.094727 2752231.25 132.080505 1223224.375 133.088989 4721434.5 136.0755 5018900.0 149.083542 8996756.0 162.090942 1194896.75 164.092697 1553458.5 164.106918 79664680.0 182.074707 769687.5625 182.084244 1971192.625 182.117508 287014368.0 183.928055 673802.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356487 PEPMASS=200.164 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C)C(=O)O INCHI=InChI=1S/C11H21NO2/c1-3-4-5-6-7-8-9-12-10(2)11(13)14/h7-8,10,12H,3-6,9H2,1-2H3,(H,13,14)/b8-7+ INCHIAUX=KHHNPQJVMLLIFL-BQYQJAHWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1024 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356487 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356487 SCANS=13460 55.05508 156721.984375 55.057541 15775.305664 56.05043 14875.188477 57.070759 28187.5 59.449551 9082.604492 60.373951 10334.176758 60.852501 8557.349609 67.055122 22663.0 69.070641 2712212.25 71.010338 9163.298828 74.060707 31023.117188 83.086197 33936.179688 84.365677 8860.938477 90.055496 965954.9375 92.423607 11027.591797 92.552841 44302.769531 100.280952 10125.789062 102.055321 201676.71875 104.12558 10102.8125 111.117126 229527.203125 120.58419 9999.696289 154.15889 258791.90625 191.888901 11439.442383 200.144836 15376.268555 200.164307 732286.0 200.183258 20869.853516 200.237289 38150.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016356488 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(=N)NCCCC(N)C(=O)O INCHI=InChI=1S/C14H28N4O2/c1-2-3-4-5-6-7-10-17-14(16)18-11-8-9-12(15)13(19)20/h6-7,12H,2-5,8-11,15H2,1H3,(H,19,20)(H3,16,17,18)/b7-6+ INCHIAUX=FSYSDUCBGCPHEE-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356488 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356488 SCANS=13461 55.055382 111328.914062 60.053349 61782.300781 60.05648 1822586.0 69.070641 2546518.0 69.073479 51616.40625 69.074463 97205.960938 70.06588 3201148.0 70.069107 50449.621094 71.305992 50697.320312 71.716423 38501.363281 72.07769 77737.382812 72.081467 972437.4375 84.081444 337447.0625 87.079727 323991.1875 92.553436 103120.1875 97.076393 425707.96875 97.282913 40854.335938 98.060471 195285.34375 100.076157 55394.835938 106.521172 38652.96875 111.116966 158115.015625 112.087196 2516300.0 113.071297 202997.859375 114.01915 37086.882812 114.055321 841326.6875 114.102829 3981295.25 114.108932 73995.367188 115.086937 229198.8125 116.070824 5458792.5 119.746788 34185.59375 121.720749 36935.84375 127.086746 51166.046875 128.070587 787877.125 128.14325 89382.898438 130.097519 2968487.25 134.059998 43459.035156 140.081711 82612.304688 141.065063 90612.8125 145.365997 47521.066406 156.1008 131838.25 158.09227 5224599.0 174.110947 1565316.375 175.118622 371557.0 180.174393 875753.5625 180.18927 65025.082031 182.190186 3942118.0 192.021561 39500.367188 208.169571 105917.609375 222.196381 108385.078125 224.211395 158389.5625 224.853867 42227.21875 225.196304 182088.0 226.179855 10886795.0 239.222458 561324.3125 240.207108 131161.9375 241.238495 353348.0625 267.217804 997296.3125 268.201538 819784.25 285.228088 24207702.0 285.292999 174113.78125 285.311401 65685.382812 297.9758 50170.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016356489 PEPMASS=285.228 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCCNC(=N)N)C(=O)O INCHI=InChI=1S/C14H28N4O2/c1-2-3-4-5-6-7-10-17-12(13(19)20)9-8-11-18-14(15)16/h6-7,12,17H,2-5,8-11H2,1H3,(H,19,20)(H4,15,16,18)/b7-6+ INCHIAUX=GWJZLOXSXUTACJ-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356489 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356489 SCANS=13462 55.055382 111328.914062 60.053349 61782.300781 60.05648 1822586.0 69.070641 2546518.0 69.073479 51616.40625 69.074463 97205.960938 70.06588 3201148.0 70.069107 50449.621094 71.305992 50697.320312 71.716423 38501.363281 72.07769 77737.382812 72.081467 972437.4375 84.081444 337447.0625 87.079727 323991.1875 92.553436 103120.1875 97.076393 425707.96875 97.282913 40854.335938 98.060471 195285.34375 100.076157 55394.835938 106.521172 38652.96875 111.116966 158115.015625 112.087196 2516300.0 113.071297 202997.859375 114.01915 37086.882812 114.055321 841326.6875 114.102829 3981295.25 114.108932 73995.367188 115.086937 229198.8125 116.070824 5458792.5 119.746788 34185.59375 121.720749 36935.84375 127.086746 51166.046875 128.070587 787877.125 128.14325 89382.898438 130.097519 2968487.25 134.059998 43459.035156 140.081711 82612.304688 141.065063 90612.8125 145.365997 47521.066406 156.1008 131838.25 158.09227 5224599.0 174.110947 1565316.375 175.118622 371557.0 180.174393 875753.5625 180.18927 65025.082031 182.190186 3942118.0 192.021561 39500.367188 208.169571 105917.609375 222.196381 108385.078125 224.211395 158389.5625 224.853867 42227.21875 225.196304 182088.0 226.179855 10886795.0 239.222458 561324.3125 240.207108 131161.9375 241.238495 353348.0625 267.217804 997296.3125 268.201538 819784.25 285.228088 24207702.0 285.292999 174113.78125 285.311401 65685.382812 297.9758 50170.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016356490 PEPMASS=243.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CC(N)=O)C(=O)O INCHI=InChI=1S/C12H22N2O3/c1-2-3-4-5-6-7-8-14-10(12(16)17)9-11(13)15/h6-7,10,14H,2-5,8-9H2,1H3,(H2,13,15)(H,16,17)/b7-6+ INCHIAUX=YVJDYZGISXAQDB-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356490 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356490 SCANS=13463 50.697182 10284.678711 54.327518 11997.424805 55.05508 106097.5625 57.070808 19094.671875 58.040199 11804.364258 60.04528 28249.390625 60.527962 12435.486328 61.438869 12098.186523 61.90044 12791.446289 65.758034 12526.399414 67.054909 18765.480469 69.070641 2199661.5 70.029556 20721.380859 74.024406 211376.046875 80.605698 13622.351562 83.086166 21258.392578 87.055862 1868939.375 88.039871 202565.828125 89.99054 13595.275391 92.550949 54018.710938 95.095879 14324.631836 111.117073 200720.625 114.102654 57800.492188 116.034477 452110.1875 128.034256 44690.730469 128.070724 43406.339844 129.595093 13795.765625 133.040115 41276.566406 133.06076 5647395.5 138.127609 1132030.75 140.143463 48782.101562 145.060699 129122.210938 156.138321 136890.90625 180.13826 30301.035156 184.133118 1204416.875 184.205856 146770.453125 197.164642 260389.578125 198.148102 17480.779297 226.143097 40929.355469 243.170013 2716707.0 243.254684 84172.84375 243.282318 18374.976562 END IONS BEGIN IONS TITLE=CCMSLIB00016356491 PEPMASS=244.154 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CC(=O)O)C(=O)O INCHI=InChI=1S/C12H21NO4/c1-2-3-4-5-6-7-8-13-10(12(16)17)9-11(14)15/h6-7,10,13H,2-5,8-9H2,1H3,(H,14,15)(H,16,17)/b7-6+ INCHIAUX=CHEISLYLHUGUTE-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1158 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356491 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356491 SCANS=13464 51.032318 16958.730469 51.99155 14418.137695 55.055119 264292.6875 57.070709 66238.28125 59.59808 16338.610352 67.054993 54094.359375 67.335457 15464.269531 69.070663 5679198.5 69.078392 35648.777344 74.024384 660088.1875 75.624298 18023.714844 83.086197 46501.21875 83.754547 17934.101562 87.055702 21713.392578 88.039902 1798389.25 92.547684 31837.990234 92.553947 95852.679688 94.857742 21653.783203 100.040092 48854.203125 102.055237 28508.300781 111.117188 637927.875 111.123154 15993.758789 116.034447 1714429.0 128.034393 150865.515625 128.070679 42560.125 133.06073 57952.945312 134.023911 29532.777344 134.044769 5425566.0 136.374619 18958.716797 138.127579 139584.0625 142.430679 19044.080078 146.044937 237429.9375 150.532974 19877.990234 173.143311 21345.705078 182.859848 18505.333984 184.133163 337169.28125 198.148972 154350.34375 198.221542 411385.28125 244.154022 2157733.5 244.226212 311705.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016356492 PEPMASS=258.17 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_trans-2-octenal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO4/c1-2-3-4-5-6-7-10-14-11(13(17)18)8-9-12(15)16/h6-7,11,14H,2-5,8-10H2,1H3,(H,15,16)(H,17,18)/b7-6+ INCHIAUX=FQSIKDWMNLZXCB-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1140 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356492 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356492 SCANS=13465 51.269901 6825.541504 55.055149 68917.671875 57.070721 19398.351562 64.643784 7265.594727 64.694504 6246.770996 67.055099 9894.022461 67.854156 8536.780273 68.050339 10201.298828 69.070641 1496546.375 70.065987 15706.645508 70.073967 83613.328125 79.437317 7657.17334 83.086166 18099.101562 84.039749 10911.795898 84.044991 518748.96875 84.05027 14650.774414 84.0812 13811.640625 85.028877 18503.224609 85.048203 50344.046875 90.784866 7160.263184 92.553078 21784.099609 97.44265 6968.713867 100.075989 57338.648438 101.071274 36023.011719 102.055328 415545.53125 102.062317 11578.697266 102.074226 20512.533203 111.117111 129285.617188 111.448647 8302.748047 114.055283 73806.296875 115.058403 17043.658203 116.070633 39211.632812 117.544632 6306.559082 128.034561 12471.34375 128.070633 715571.25 128.078171 11702.689453 128.143127 10552.042969 130.049881 1833736.75 130.05806 14141.78125 130.06044 14341.114258 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acid_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C13H23NO4/c1-2-3-4-5-6-7-10-14-11(13(17)18)8-9-12(15)16/h6-7,11,14H,2-5,8-10H2,1H3,(H,15,16)(H,17,18)/b7-6+ INCHIAUX=FQSIKDWMNLZXCB-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356493 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356493 SCANS=13466 54.36628 27243.164062 54.90522 27064.017578 55.055229 59457.390625 56.050449 38087.816406 60.045261 210657.296875 60.5765 30616.505859 60.79142 30999.189453 68.798157 36550.972656 69.070633 1653714.375 69.073334 33485.769531 69.074448 61037.417969 70.074043 82354.65625 72.044434 40538.8125 74.024323 136897.109375 74.410172 33709.40625 83.08625 54323.675781 84.040329 55327.933594 84.044968 770601.5625 86.024368 209557.203125 86.096931 110574.296875 87.055832 1083694.125 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PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:544 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356494 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356494 SCANS=13467 55.053108 58350.519531 55.055321 208693.53125 56.050381 86084.0625 56.05864 68305.210938 58.493671 50001.5625 68.809082 113247.40625 69.070663 4077761.5 69.074364 56980.300781 70.070389 93930.648438 70.073982 1758147.0 70.077766 76080.382812 71.352577 63781.632812 77.165703 59951.199219 80.95121 70949.898438 83.086304 95090.585938 84.045082 128359.632812 86.091614 100546.445312 86.096977 1867075.125 86.101707 50682.488281 87.055481 118510.304688 87.094543 94322.382812 87.100288 975497.75 88.034447 147308.78125 88.039841 2612204.0 88.318443 59854.949219 89.043114 537307.375 92.550873 268947.84375 96.393082 63699.300781 98.090309 155516.71875 98.096863 4941675.0 98.101837 99194.8125 99.055809 86565.1875 99.094368 170002.515625 99.100128 3653538.0 100.03904 84916.085938 100.106323 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IONS TITLE=CCMSLIB00016356495 PEPMASS=257.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCC(N)=O)C(=O)O INCHI=InChI=1S/C13H24N2O3/c1-2-3-4-5-6-7-10-15-11(13(17)18)8-9-12(14)16/h6-7,11,15H,2-5,8-10H2,1H3,(H2,14,16)(H,17,18)/b7-6+ INCHIAUX=NLFSGCXLSPLKHT-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1128 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356495 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356495 SCANS=13468 55.05513 66165.703125 56.050652 9082.202148 56.9552 6587.105957 57.070801 19238.185547 67.054878 10085.977539 67.345482 6284.04541 68.050293 15953.972656 69.062737 9353.005859 69.07061 1467473.625 70.065857 15494.154297 79.063812 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TITLE=CCMSLIB00016356496 PEPMASS=186.149 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCC(=O)O INCHI=InChI=1S/C10H19NO2/c1-2-3-4-5-6-7-8-11-9-10(12)13/h6-7,11H,2-5,8-9H2,1H3,(H,12,13)/b7-6+ INCHIAUX=DUODAUGTDRIGRU-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1070 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356496 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356496 SCANS=13469 55.055019 6880.875 56.050079 2513.840576 57.07074 9071.579102 58.065819 1848.625854 60.045101 6073.629395 67.055023 2659.75415 69.070663 116233.054688 69.074539 4025.413574 70.065872 15196.239258 71.086327 12818.131836 74.060791 42281.960938 75.835381 1752.096558 76.040039 11458.139648 83.395638 1701.435303 84.081253 7470.063477 88.034554 2521.217529 88.039886 41581.964844 88.076263 3365.827393 92.551613 3476.857666 98.096451 2837.536377 99.398666 1705.342163 100.731331 2176.930664 103.594658 1715.74353 111.117287 10006.393555 116.070801 25351.292969 124.691887 1694.699585 136.718033 1780.859009 140.14325 122704.8125 154.159241 3415.919434 162.325851 1894.675537 168.174774 7778.934082 169.186615 1813.892456 186.148819 443312.0 186.184967 257951.796875 186.203659 2048.217285 186.220779 30092.753906 199.878403 1688.940552 END IONS BEGIN IONS TITLE=CCMSLIB00016356497 PEPMASS=266.186 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(Cc1cnc[nH]1)C(=O)O INCHI=InChI=1S/C14H23N3O2/c1-2-3-4-5-6-7-8-16-13(14(18)19)9-12-10-15-11-17-12/h6-7,10-11,13,16H,2-5,8-9H2,1H3,(H,15,17)(H,18,19)/b7-6+ INCHIAUX=ODOBNELOMXIXGD-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1152 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356497 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356497 SCANS=13470 50.00927 5968.663086 50.979679 5633.702637 55.044418 11265.276367 55.055309 44970.027344 57.070869 6562.265625 66.545227 10838.605469 67.055008 15722.555664 69.070633 835805.625 81.045433 20754.910156 82.053719 29728.515625 83.060966 448109.21875 83.085968 9173.993164 90.237831 6899.992676 92.550293 16909.447266 93.045174 15754.458008 95.060837 325613.3125 107.060661 15347.635742 110.071564 2813057.25 110.091652 10685.663086 111.05555 16818.601562 111.117264 32042.394531 112.087196 113171.8125 121.075119 9403.542969 122.071259 26299.96875 124.077904 17253.123047 124.08699 351350.40625 126.127899 21786.085938 128.143402 21563.058594 135.091492 14788.978516 137.086853 7333.705566 138.066391 19441.507812 138.12764 178909.421875 139.049942 22291.222656 140.143265 149525.25 155.068954 14501.427734 156.050446 15546.680664 156.076691 2701637.0 168.076675 33843.0 177.138184 15192.192383 184.133377 12611.847656 191.154282 197932.84375 203.154327 50969.4375 205.169464 20329.195312 220.135757 34118.316406 220.180618 5108691.5 222.196274 418923.71875 230.165039 8163.827637 238.191193 19133.605469 248.176193 14664.894531 266.126953 41192.523438 266.138763 34699.246094 266.185974 5848937.0 266.233215 35428.207031 266.244873 43049.929688 END IONS BEGIN IONS TITLE=CCMSLIB00016356498 PEPMASS=242.211 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H27NO2/c1-4-6-7-8-9-10-11-15-13(14(16)17)12(3)5-2/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,16,17)/b10-9+/t12-,13-/m0/s1 INCHIAUX=VXZIOKCSWHULLL-MZWKFTRPSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:623 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356498 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356498 SCANS=13471 55.055111 102311.390625 56.091309 7390.834473 57.070641 22731.447266 67.054893 19365.568359 69.070587 1907437.25 69.078407 11918.615234 82.4328 8371.955078 83.086082 17979.085938 86.096947 1470167.75 88.255524 8367.891602 92.550133 30978.640625 98.096741 16195.556641 111.117157 146627.296875 121.122902 8324.094727 130.086212 20574.605469 130.159103 9183.378906 130.964279 8493.118164 132.093765 23707.126953 132.101776 1706192.625 144.102142 55524.152344 196.20575 283156.28125 242.210968 1443160.625 242.236633 22371.75 242.264084 7579.777344 242.282852 158369.171875 END IONS BEGIN IONS TITLE=CCMSLIB00016356499 PEPMASS=259.238 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@H](C(=O)O)[C@@H](C)CC INCHI=InChI=1S/C14H27NO2/c1-4-6-7-8-9-10-11-15-13(14(16)17)12(3)5-2/h9-10,12-13,15H,4-8,11H2,1-3H3,(H,16,17)/b10-9+/t12-,13-/m0/s1 INCHIAUX=VXZIOKCSWHULLL-MZWKFTRPSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1182 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356499 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356499 SCANS=13472 51.472561 20430.273438 55.717701 16347.62207 56.050381 25511.337891 57.070808 44064.078125 60.55196 28816.654297 61.15287 17082.628906 69.070503 31270.542969 71.086403 54759.382812 77.805511 16050.447266 79.076447 17233.035156 83.576736 18786.318359 84.045052 48732.0625 84.081383 4955052.5 84.091713 24556.548828 85.06559 24019.949219 86.097 55145.269531 92.550407 145394.125 95.04969 58201.832031 98.060371 57300.652344 98.097054 88014.320312 112.075928 236982.671875 113.060448 31839.201172 128.070801 163425.453125 129.074234 107277.414062 130.049881 457399.9375 130.059296 31515.792969 130.086273 2363021.25 130.15892 383142.78125 187.256516 23274.279297 196.169128 260810.375 196.205841 6161385.0 198.221649 72303.929688 213.195633 98281.929688 213.23172 145375.53125 214.216476 183149.25 223.216171 109531.171875 224.200836 27145.619141 227.183395 127380.679688 241.227081 1087355.625 242.147079 23785.611328 242.176559 388357.625 242.211075 10975946.0 242.251312 45358.015625 242.262634 80583.257812 242.306671 23984.984375 259.206543 518786.625 259.237488 6753765.5 265.550354 22284.9375 278.873138 18873.492188 END IONS BEGIN IONS TITLE=CCMSLIB00016356500 PEPMASS=257.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCCCC(N)C(=O)O INCHI=InChI=1S/C14H28N2O2/c1-2-3-4-5-6-8-11-16-12-9-7-10-13(15)14(17)18/h6,8,13,16H,2-5,7,9-12,15H2,1H3,(H,17,18)/b8-6+ INCHIAUX=CAUYXAAVFAQANE-SOFGYWHQSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356500 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356500 SCANS=13473 55.05513 61509.074219 56.43988 5166.541992 57.070839 13581.175781 58.676521 5361.034668 58.699409 5870.132324 67.055 14599.808594 69.070641 1135444.25 70.065804 7410.944336 80.079811 6931.70752 80.981712 7247.524414 82.065903 17538.355469 83.086227 20755.117188 84.045097 29519.685547 84.081398 1545503.625 85.065102 10463.52832 86.096977 15280.074219 91.952988 6337.678711 92.548332 15799.107422 92.554329 20203.818359 94.217194 6376.375 98.097031 8929.594727 99.092033 7847.258301 101.107887 15394.186523 102.091743 19515.511719 104.822273 7030.820312 111.117142 90739.664062 112.075943 38852.378906 114.054817 8794.083984 114.091827 10061.936523 115.086807 29539.078125 127.086647 72327.375 128.070618 138914.328125 128.143387 51488.722656 129.102249 215501.109375 130.040253 16949.259766 130.049881 202018.109375 130.086288 2439692.25 130.106125 11284.283203 141.101807 12136.802734 142.049988 24273.224609 142.086182 157868.8125 147.076187 41820.097656 147.100784 10125.898438 147.112717 394520.59375 194.153503 9218.757812 194.190247 299295.8125 211.181168 11858.21875 211.218384 29870.664062 212.20076 50352.5625 214.77887 7196.897461 225.196121 38143.582031 239.210648 203382.6875 240.195511 1444037.125 251.764023 7501.175293 257.164124 14526.93457 257.184875 79173.390625 257.221985 3075776.25 257.266388 16939.933594 257.278107 18262.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016356501 PEPMASS=257.222 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCCCN)C(=O)O INCHI=InChI=1S/C14H28N2O2/c1-2-3-4-5-6-9-12-16-13(14(17)18)10-7-8-11-15/h6,9,13,16H,2-5,7-8,10-12,15H2,1H3,(H,17,18)/b9-6+ INCHIAUX=ZOZXHASNNBOWDC-RMKNXTFCSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1213 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356501 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356501 SCANS=13474 55.05513 61509.074219 56.43988 5166.541992 57.070839 13581.175781 58.676521 5361.034668 58.699409 5870.132324 67.055 14599.808594 69.070641 1135444.25 70.065804 7410.944336 80.079811 6931.70752 80.981712 7247.524414 82.065903 17538.355469 83.086227 20755.117188 84.045097 29519.685547 84.081398 1545503.625 85.065102 10463.52832 86.096977 15280.074219 91.952988 6337.678711 92.548332 15799.107422 92.554329 20203.818359 94.217194 6376.375 98.097031 8929.594727 99.092033 7847.258301 101.107887 15394.186523 102.091743 19515.511719 104.822273 7030.820312 111.117142 90739.664062 112.075943 38852.378906 114.054817 8794.083984 114.091827 10061.936523 115.086807 29539.078125 127.086647 72327.375 128.070618 138914.328125 128.143387 51488.722656 129.102249 215501.109375 130.040253 16949.259766 130.049881 202018.109375 130.086288 2439692.25 130.106125 11284.283203 141.101807 12136.802734 142.049988 24273.224609 142.086182 157868.8125 147.076187 41820.097656 147.100784 10125.898438 147.112717 394520.59375 194.153503 9218.757812 194.190247 299295.8125 211.181168 11858.21875 211.218384 29870.664062 212.20076 50352.5625 214.77887 7196.897461 225.196121 38143.582031 239.210648 203382.6875 240.195511 1444037.125 251.764023 7501.175293 257.164124 14526.93457 257.184875 79173.390625 257.221985 3075776.25 257.266388 16939.933594 257.278107 18262.541016 END IONS BEGIN IONS TITLE=CCMSLIB00016356502 PEPMASS=260.167 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-3-4-5-6-7-8-10-14-12(13(15)16)9-11-17-2/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,15,16)/b8-7+/t12-/m0/s1 INCHIAUX=NAYDTWLNQAGWQH-GUOLPTJISA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:684 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356502 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356502 SCANS=13475 55.055031 70668.085938 55.056961 19365.179688 55.58543 12086.274414 56.04995 25811.884766 57.07024 22795.091797 60.436668 12774.054688 61.010979 15229.875977 67.054497 31833.972656 69.065231 15760.073242 69.070602 1167267.75 69.073936 74083.164062 69.25824 13222.253906 70.065697 107182.21875 70.073936 142558.71875 71.068657 47681.648438 71.076973 21216.746094 71.085823 13632.089844 71.950073 12164.466797 72.081467 241028.40625 73.476517 14302.523438 82.065559 18357.318359 83.085564 37713.753906 84.044609 33537.683594 84.081322 972342.375 84.088654 29626.916016 85.027832 12570.923828 85.084106 54528.25 86.09697 318124.59375 88.039597 120615.359375 92.553726 64214.160156 94.644379 17096.595703 98.06028 35001.101562 98.474342 15925.699219 100.07045 21797.138672 100.076057 308924.625 101.073128 17709.671875 101.079262 232140.265625 102.037102 48794.355469 102.055122 30761.751953 102.080162 80728.734375 102.091652 1043443.5 102.097847 16399.628906 104.053139 93152.914062 111.117073 161635.375 112.120628 18909.835938 114.05497 41731.007812 115.058258 24591.751953 116.062286 20269.314453 116.070686 145671.28125 117.07415 116715.25 118.075378 87482.351562 118.086227 387539.1875 118.092247 9483.088867 128.070587 2587703.5 128.090225 17881.408203 128.143417 27823.097656 129.05394 19143.958984 129.074081 2639820.5 130.032227 32419.896484 130.050507 89286.367188 130.075439 2199866.5 130.086197 4034783.5 130.106094 24085.572266 131.053223 18859.183594 132.101547 63131.714844 133.031677 433695.03125 134.027252 16423.59375 134.308014 13423.040039 150.057999 124784.335938 162.058853 54207.207031 166.159485 48113.859375 171.604431 13861.355469 176.819199 14955.802734 180.174316 185841.734375 181.177399 82218.335938 182.15744 17858.341797 182.191223 1142062.5 186.15004 49330.003906 196.169739 31472.652344 200.148407 40358.683594 212.165863 30385.705078 212.203033 31926.117188 214.163254 173079.4375 214.181717 169059.125 214.217438 319266.0625 226.1586 18168.005859 226.179733 421740.6875 227.183105 351950.46875 228.153107 90514.273438 228.190231 2257485.75 242.175308 18596.128906 243.180817 42261.886719 244.402557 16099.40918 260.109619 23247.912109 260.127472 20126.861328 260.140961 78505.28125 260.16983 976610.75 260.185638 257096.296875 260.21817 8632253.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356503 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-3-4-5-6-7-8-10-14-12(13(15)16)9-11-17-2/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,15,16)/b8-7+/t12-/m0/s1 INCHIAUX=NAYDTWLNQAGWQH-GUOLPTJISA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1231 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356503 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356503 SCANS=13476 55.055149 46273.441406 56.05043 40868.929688 57.070702 20363.916016 69.070602 821385.3125 71.085838 41794.183594 72.081551 125928.296875 81.022362 16599.181641 83.085762 20557.212891 84.04493 44438.039062 84.08136 1575187.75 84.085358 14335.923828 85.079071 29466.115234 85.084686 542567.0625 86.096939 267990.21875 90.037598 111871.53125 92.55246 57675.6875 98.060364 50879.535156 102.030563 30178.605469 102.037582 1137199.375 102.042938 19267.277344 102.044617 27846.9375 102.055481 29819.498047 102.09166 762292.3125 102.098557 28095.0625 104.053162 90343.328125 111.044479 37922.378906 111.117142 188821.296875 118.03228 236971.40625 118.086327 338522.25 128.070633 62922.011719 128.723572 20148.708984 129.074295 32076.501953 130.022095 18328.296875 130.032104 738081.875 130.049301 206229.1875 130.086243 4896116.5 130.106171 28340.492188 130.158829 96975.09375 131.053528 33376.207031 131.080048 32420.806641 131.089661 752765.0 131.162491 124994.859375 133.031693 74691.398438 135.300995 19110.609375 150.058853 104245.375 157.104828 22373.689453 182.190201 1010081.9375 183.119751 40142.21875 196.169373 87337.515625 196.205933 72470.15625 197.17276 50427.167969 197.209351 640121.0625 200.146576 548639.0625 200.165115 30207.560547 200.19989 22930.582031 214.180176 419086.9375 214.215988 414167.40625 214.235748 25814.912109 215.219711 496422.15625 224.220047 20142.044922 228.124069 14574.110352 228.141739 735198.125 228.195618 2064240.625 232.171829 34389.195312 242.174927 78822.609375 242.210114 36675.601562 242.231354 110018.742188 243.178726 92210.40625 243.21463 1190118.5 260.167053 518547.9375 260.186523 402955.9375 260.221161 3152033.25 260.242035 3252483.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356504 PEPMASS=260.168 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN[C@@H](CCSC)C(=O)O INCHI=InChI=1S/C13H25NO2S/c1-3-4-5-6-7-8-10-14-12(13(15)16)9-11-17-2/h7-8,12,14H,3-6,9-11H2,1-2H3,(H,15,16)/b8-7+/t12-/m0/s1 INCHIAUX=NAYDTWLNQAGWQH-GUOLPTJISA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:275 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356504 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356504 SCANS=13477 50.687519 69817.03125 50.69038 65335.070312 55.05508 1048670.0 55.057381 89585.34375 56.050369 641975.5 56.779331 82164.078125 57.07077 284297.1875 61.555901 72074.265625 65.054573 155011.3125 65.857903 83017.265625 66.424339 87223.078125 67.055122 204763.859375 69.062737 125848.0625 69.067772 294216.375 69.070641 15420194.0 70.066032 184620.046875 72.081512 3151867.0 72.085587 129620.054688 83.086212 367008.03125 84.045059 266422.5 84.081383 13387621.0 85.029289 136595.0625 86.091614 134310.515625 86.096992 4238888.5 87.026657 97969.164062 88.039909 117259.335938 90.037712 1795407.5 92.54969 158350.21875 92.554413 101910.84375 98.060379 292091.59375 100.076431 112303.335938 102.037582 19574492.0 102.055481 356621.5 102.091713 16266664.0 104.053223 1712746.75 109.101608 212269.703125 111.117088 3056124.25 115.112129 115881.695312 116.070877 210849.046875 118.032333 3799936.0 118.086449 5709341.5 126.127869 269478.71875 128.070694 721017.8125 128.143616 157404.28125 128.555023 87033.132812 129.074265 659260.5 129.12738 251396.453125 130.03215 10945605.0 130.042282 148588.578125 130.049759 1175337.75 130.065796 373158.8125 130.06987 167934.859375 130.078262 1295995.625 130.086273 62346644.0 130.111877 130737.695312 130.157883 94289.5625 131.053238 477889.34375 133.031662 1771030.125 140.143387 92241.726562 143.142807 103779.648438 150.047424 57545.636719 150.058121 1870284.875 154.1586 128812.375 157.104446 215813.0 166.158585 195586.0625 182.190231 16831372.0 183.120026 319816.0625 196.169952 301118.3125 197.17276 454450.71875 200.146606 8420595.0 200.162979 341174.28125 200.200668 258211.90625 214.161575 154832.296875 214.181824 1270833.375 214.216324 4973144.0 224.54512 91804.9375 226.179596 173933.84375 227.182205 156818.1875 228.141785 11109235.0 228.195709 31779700.0 228.213852 406565.6875 232.172668 561240.0625 242.174469 245962.15625 243.178223 1139826.625 260.165863 11760420.0 260.221893 70547760.0 260.266937 578450.125 260.278442 614911.625 260.293396 176394.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016356505 PEPMASS=243.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CCCN)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-11-15-12(13(16)17)9-8-10-14/h6-7,12,15H,2-5,8-11,14H2,1H3,(H,16,17)/b7-6+ INCHIAUX=UXXMBRVRAWEZJP-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356505 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356505 SCANS=13478 55.052952 4423.18457 55.055149 19694.658203 56.90823 2997.037354 57.07077 3734.726562 69.070633 376322.34375 70.060219 4139.758789 70.065857 325145.625 71.978752 6977.946289 71.982803 217526.375 71.98616 4721.193848 72.08168 4898.508789 73.948517 3733.01001 79.607277 3373.772217 83.086159 4271.641113 84.08139 3707.341797 86.073982 3193.370605 86.097061 5428.945312 87.055832 13759.726562 92.55027 4416.158203 97.076508 12465.59082 99.092583 3485.340088 100.075798 8861.643555 111.117111 36178.335938 114.055161 68643.453125 114.102837 34125.65625 115.0868 382404.21875 116.070793 777548.5625 122.398491 3489.352539 127.08654 30699.580078 128.062485 2990.833496 128.070572 90160.078125 128.143402 39875.707031 129.207108 3441.556396 132.10228 5143.244629 133.060822 51361.042969 133.096909 8909.81543 133.105713 3770.37793 133.960693 3998.488037 138.127716 6958.160645 156.174728 13975.858398 180.174438 113744.515625 184.132431 12170.085938 184.205902 80289.195312 197.209061 6733.469727 202.026016 30246.259766 202.179672 25824.71875 225.19577 345096.09375 226.179779 1158962.25 235.591156 3473.513672 238.037216 4108.331055 243.171402 19267.957031 243.206268 477466.625 243.252701 31454.630859 243.286362 34990.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016356506 PEPMASS=243.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_trans-2-octenal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNCCCC(N)C(=O)O INCHI=InChI=1S/C13H26N2O2/c1-2-3-4-5-6-7-10-15-11-8-9-12(14)13(16)17/h6-7,12,15H,2-5,8-11,14H2,1H3,(H,16,17)/b7-6+ INCHIAUX=IDBJTUZKQQYROI-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356506 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356506 SCANS=13479 55.052952 4423.18457 55.055149 19694.658203 56.90823 2997.037354 57.07077 3734.726562 69.070633 376322.34375 70.060219 4139.758789 70.065857 325145.625 71.978752 6977.946289 71.982803 217526.375 71.98616 4721.193848 72.08168 4898.508789 73.948517 3733.01001 79.607277 3373.772217 83.086159 4271.641113 84.08139 3707.341797 86.073982 3193.370605 86.097061 5428.945312 87.055832 13759.726562 92.55027 4416.158203 97.076508 12465.59082 99.092583 3485.340088 100.075798 8861.643555 111.117111 36178.335938 114.055161 68643.453125 114.102837 34125.65625 115.0868 382404.21875 116.070793 777548.5625 122.398491 3489.352539 127.08654 30699.580078 128.062485 2990.833496 128.070572 90160.078125 128.143402 39875.707031 129.207108 3441.556396 132.10228 5143.244629 133.060822 51361.042969 133.096909 8909.81543 133.105713 3770.37793 133.960693 3998.488037 138.127716 6958.160645 156.174728 13975.858398 180.174438 113744.515625 184.132431 12170.085938 184.205902 80289.195312 197.209061 6733.469727 202.026016 30246.259766 202.179672 25824.71875 225.19577 345096.09375 226.179779 1158962.25 235.591156 3473.513672 238.037216 4108.331055 243.171402 19267.957031 243.206268 477466.625 243.252701 31454.630859 243.286362 34990.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016356507 PEPMASS=276.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(Cc1ccccc1)C(=O)O INCHI=InChI=1S/C17H25NO2/c1-2-3-4-5-6-10-13-18-16(17(19)20)14-15-11-8-7-9-12-15/h6-12,16,18H,2-5,13-14H2,1H3,(H,19,20)/b10-6+ INCHIAUX=GOWFXFQSRPUZHT-UXBLZVDNSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:654 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356507 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356507 SCANS=13480 55.05267 11522.739258 55.055099 192622.765625 57.070679 35803.214844 58.381062 9725.71582 67.055008 40937.226562 69.07061 3725404.25 69.073303 73500.289062 69.078072 20740.71875 70.073898 16010.255859 74.024559 12944.371094 83.086052 59445.050781 86.024307 17861.765625 87.055923 11933.856445 88.039848 99806.3125 89.697037 9467.34375 91.054741 21066.074219 92.54924 59810.921875 92.555496 16980.458984 100.039558 67700.757812 103.054367 88710.835938 105.070137 21195.957031 107.049568 48521.300781 111.117111 275399.75 116.034172 22276.496094 118.049957 21770.597656 118.065163 19986.8125 120.063347 45784.671875 120.080887 5848714.0 128.034225 260837.4375 128.070724 13761.670898 128.143387 16251.086914 129.037659 16138.950195 129.070663 18891.900391 129.127182 38042.78125 130.130661 55786.78125 131.049103 255904.21875 132.070633 13929.594727 132.080719 474077.59375 133.060867 39948.886719 134.044617 92127.03125 134.064651 19821.763672 134.096085 67452.007812 138.127579 48589.96875 139.130783 36953.527344 143.08519 14448.740234 145.060745 133200.984375 146.044708 472960.53125 146.063721 78602.179688 148.075287 21178.537109 149.059662 304697.0 150.09137 14774.447266 161.059097 15001.199219 164.070602 73288.359375 166.075027 78811.171875 166.086044 4726566.0 178.085938 220641.765625 184.132751 106744.890625 185.136505 90751.507812 198.149094 30215.558594 198.167816 19746.230469 213.164597 15929.549805 217.158905 23474.65625 223.664734 12806.765625 227.146286 20625.835938 229.2146 11934.830078 230.190033 1063783.5 241.1586 16053.383789 243.170609 21301.097656 244.154129 297539.6875 244.174423 121528.25 276.133209 24584.722656 276.196777 3841158.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356508 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C13H23NO2/c1-2-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16/h6-7,12H,2-5,8-11H2,1H3,(H,15,16)/b7-6+ INCHIAUX=BJNMXBRVNBXKOK-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356508 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356508 SCANS=13481 55.05505 130086.226562 55.057449 13104.852539 56.544121 24877.953125 56.546638 9934.476562 57.070671 30896.898438 58.648869 9504.661133 67.055191 24895.761719 68.050201 28078.535156 69.070602 2017680.0 70.062408 16155.97168 70.065804 587502.375 70.344276 11046.640625 83.086052 27962.677734 92.547531 18713.328125 92.553757 63518.082031 98.096413 13053.938477 100.07605 125923.257812 111.117149 142910.953125 114.055107 548880.6875 116.070747 2218119.75 128.070557 1437340.875 180.174362 1460950.0 217.136429 11255.125977 226.132874 79274.367188 226.142151 40902.78125 226.179733 11075089.0 226.216217 91328.515625 226.225571 76004.359375 226.239655 21157.121094 226.251465 24370.214844 247.884155 10406.651367 END IONS BEGIN IONS TITLE=CCMSLIB00016356509 PEPMASS=226.18 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CN1CCCC1C(=O)O INCHI=InChI=1S/C13H23NO2/c1-2-3-4-5-6-7-10-14-11-8-9-12(14)13(15)16/h6-7,12H,2-5,8-11H2,1H3,(H,15,16)/b7-6+ INCHIAUX=BJNMXBRVNBXKOK-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356509 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356509 SCANS=13482 55.05518 9431.262695 57.070621 2410.54126 62.189659 1691.405518 64.141739 1933.983887 67.055008 2310.44165 69.070633 158494.453125 69.07444 4742.823242 70.065887 46434.082031 82.937172 1926.693726 83.086273 2390.028076 92.551872 1962.315674 96.080841 2144.308594 98.096817 40917.6875 100.076019 8595.985352 100.581047 1778.895386 111.116966 9951.115234 114.05529 36907.734375 116.058647 3024.306641 116.070824 156231.75 116.077637 1778.862061 128.070633 97296.945312 128.077499 2113.776123 128.080109 3495.296387 180.158264 3186.054443 180.174423 91870.867188 226.133209 5033.658691 226.17981 748193.8125 226.216324 26528.828125 226.252884 8746.220703 234.852905 2040.02063 241.268372 2132.26709 END IONS BEGIN IONS TITLE=CCMSLIB00016356510 PEPMASS=216.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(CO)C(=O)O INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-8-12-10(9-13)11(14)15/h6-7,10,12-13H,2-5,8-9H2,1H3,(H,14,15)/b7-6+ INCHIAUX=JUTFOAOJPAAFDP-VOTSOKGWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:1141 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356510 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356510 SCANS=13483 54.13739 4825.73584 55.05513 73788.054688 57.070591 13083.34668 60.045212 243029.140625 67.054871 11280.814453 69.062798 8610.003906 69.070633 1384022.5 72.045036 6452.766113 83.086037 17493.521484 86.096977 22238.103516 87.100319 13683.587891 87.387627 5636.786133 88.039871 108626.507812 90.055603 15931.881836 92.551582 24970.583984 106.050171 1078312.25 111.117126 131032.554688 118.050018 110152.515625 120.93261 5646.254395 126.127647 9836.719727 131.037216 5692.328613 135.116409 6769.055664 145.717468 6073.203125 152.142883 5423.823242 170.153885 83774.640625 170.190399 9917.817383 172.13327 16867.751953 174.232651 5930.250488 195.148804 30326.912109 195.651169 24420.208984 198.14827 20836.394531 199.223923 29308.451172 216.15921 546364.4375 216.175476 9514.763672 216.192657 14295.012695 216.250702 17645.466797 227.171158 7387.98877 236.252075 5940.843262 239.160553 6036.449219 END IONS BEGIN IONS TITLE=CCMSLIB00016356511 PEPMASS=230.175 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C(=O)O)C(C)O INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-7-8-9-13-11(10(2)14)12(15)16/h7-8,10-11,13-14H,3-6,9H2,1-2H3,(H,15,16)/b8-7+ INCHIAUX=CHSYBFVPHDGARK-BQYQJAHWSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:986 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356511 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356511 SCANS=13484 55.055099 17670.484375 56.050282 5310.116211 57.070621 3095.002686 58.065868 3077.122314 58.477551 1627.57959 59.049881 6156.001465 67.055008 2918.856689 69.070663 206088.828125 69.074074 2396.702148 70.06588 51516.375 71.086349 2559.882568 72.068962 29104.027344 72.081543 12605.860352 74.060791 29813.052734 81.034012 3686.681396 83.085907 5264.514648 84.081268 5036.65918 86.060654 19559.083984 86.096977 5891.42627 87.074097 39722.769531 88.039932 8373.019531 88.076393 4142.86084 90.055656 3462.305664 92.550491 4112.172852 94.063217 5230.916504 95.661186 2145.401855 96.269539 2377.341064 97.101486 9476.475586 101.071327 260042.9375 101.573181 16427.675781 102.055298 45816.078125 104.070862 9510.795898 107.071007 3027.373535 109.101151 3035.143555 110.096359 3514.494385 111.109848 2806.302246 111.117012 20678.255859 112.087212 58339.269531 114.078911 4889.452637 114.102783 19722.076172 116.070686 7035.212891 119.937187 1871.092529 120.065697 86804.914062 128.070602 8334.400391 129.127396 121317.242188 129.137222 4590.874512 130.097092 2816.900146 130.13063 6955.235352 132.065491 68737.210938 132.075577 3791.782715 139.136215 2241.919922 140.143127 8335.642578 143.129135 11501.576172 149.105637 2828.075684 149.117844 92189.75 149.619553 14547.603516 157.144791 3663.461914 157.169998 3106.502441 158.092117 12959.950195 163.047607 1991.117432 166.158707 12583.095703 168.174942 4867.23291 171.185684 3617.646484 182.190704 5415.137695 184.169891 89878.757812 184.205872 262380.84375 186.148865 43380.195312 186.185181 3688.569092 187.118622 3569.78833 189.135269 3045.515381 193.035187 2086.261963 194.154175 2490.650635 198.149841 2818.291748 198.171219 4388.132324 198.221481 2549.051758 202.162689 19425.828125 212.164398 67215.164062 212.183899 4591.629883 214.216415 2404.299316 226.179855 7875.316895 230.157562 10627.209961 230.174973 426275.46875 230.210754 175181.09375 230.248123 7750.464355 END IONS BEGIN IONS TITLE=CCMSLIB00016356512 PEPMASS=315.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(Cc1c[nH]c2ccccc12)C(=O)O INCHI=InChI=1S/C19H26N2O2/c1-2-3-4-5-6-9-12-20-18(19(22)23)13-15-14-21-17-11-8-7-10-16(15)17/h6-11,14,18,20-21H,2-5,12-13H2,1H3,(H,22,23)/b9-6+ INCHIAUX=FSRYMAMGDPIQSI-RMKNXTFCSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:916 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356512 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356512 SCANS=13485 51.369041 8259.12793 51.78614 8308.902344 55.055069 44112.179688 57.07082 15216.52832 63.237228 8664.5625 65.328827 7506.61377 69.070618 866678.125 69.073799 14957.9375 69.076141 15747.400391 74.02446 90554.90625 79.832069 9391.311523 83.08593 10977.947266 92.551743 39495.046875 110.097382 10455.15332 111.117043 123387.804688 115.054398 16806.611328 117.057098 11954.041992 118.065224 127881.046875 128.143311 35387.480469 130.050751 15534.40625 130.065079 945271.375 130.315964 8835.555664 132.080734 2791191.5 134.266006 11064.742188 138.12767 310996.71875 140.143509 12728.910156 142.065262 29988.058594 143.072861 27991.548828 144.044495 17719.726562 144.080704 403835.90625 144.092346 15862.323242 146.059906 1937406.75 154.065414 14575.425781 156.080704 56837.46875 156.138382 40469.347656 158.06076 24269.316406 159.091385 177912.640625 160.075821 37709.664062 168.080673 151944.09375 170.059647 170607.125 170.0961 19752.365234 172.075638 14107.143555 182.0961 62376.941406 184.118683 14817.03418 184.133026 645258.5 188.035324 37696.800781 188.04277 30210.179688 188.070389 5849125.0 188.105194 40124.699219 196.111847 28930.914062 200.069901 76590.59375 202.086014 18270.941406 205.097168 273837.65625 205.116287 16864.777344 210.09079 23113.173828 214.087234 15387.62207 217.097351 14355.816406 226.158386 52847.703125 228.10173 76534.0 228.173874 15971.268555 238.158554 228926.078125 240.1745 39416.566406 242.190826 93899.367188 252.173874 157218.171875 254.189911 29020.394531 256.169342 215567.75 268.125244 10635.956055 269.200745 116378.90625 280.168945 51915.867188 290.989471 10504.983398 298.179657 2193936.5 315.206238 1427362.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356513 PEPMASS=228.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C13H25NO2/c1-4-5-6-7-8-9-10-14-12(11(2)3)13(15)16/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,15,16)/b9-8+ INCHIAUX=JOASWMPBYVBSTN-CMDGGOBGSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:619 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356513 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356513 SCANS=13486 53.855221 14442.80957 55.055069 25729.474609 57.04784 45102.640625 57.050308 14074.460938 57.070839 35138.761719 62.758202 11750.503906 66.599892 12747.297852 68.568893 13912.552734 69.070602 461471.59375 70.065773 219814.3125 71.086159 47466.320312 72.081444 150182.6875 84.081352 258310.578125 86.096901 33465.835938 92.54995 92672.492188 102.09153 59666.738281 111.116943 52640.449219 116.070824 159398.578125 118.086288 180001.34375 126.127792 15596.963867 130.086029 163069.921875 182.137177 24516.955078 182.156174 81266.757812 182.164276 40121.171875 182.190109 10693919.0 182.223114 64974.0 182.232788 26168.916016 228.148376 133078.671875 228.157974 104574.703125 228.195496 19823046.0 228.232117 117691.0 228.242737 124294.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016356514 PEPMASS=228.196 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_trans-2-octenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNC(C(=O)O)C(C)C INCHI=InChI=1S/C13H25NO2/c1-4-5-6-7-8-9-10-14-12(11(2)3)13(15)16/h8-9,11-12,14H,4-7,10H2,1-3H3,(H,15,16)/b9-8+ INCHIAUX=JOASWMPBYVBSTN-CMDGGOBGSA-N PUBMED=trans-2-octenal_Amine_batch1_P1_C5.mzML:scan:276 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356514 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356514 SCANS=13487 55.055149 174780.109375 57.04781 102853.914062 57.068459 41579.777344 57.07053 158486.953125 61.907421 27155.207031 69.070633 2451732.25 69.074509 77572.6875 70.062103 38369.242188 70.065811 618272.375 70.069504 46244.242188 71.086182 155139.09375 72.081512 965770.125 78.937157 32643.236328 83.325821 27810.982422 84.081299 587666.4375 85.119652 31274.074219 90.037521 91345.234375 91.603996 27080.988281 92.549553 157018.71875 100.112473 75437.59375 102.0373 74836.796875 102.091171 30480.433594 106.607552 27782.78125 108.873367 35537.707031 111.116989 210949.0625 111.266731 28342.873047 116.070847 430675.71875 118.032356 87050.226562 118.086388 1590436.875 118.094093 27186.767578 125.150017 36193.980469 130.032532 42006.429688 130.086456 172951.953125 181.003799 49411.53125 181.019211 36146.691406 182.156265 195108.171875 182.164169 121011.40625 182.19017 30112554.0 182.223526 200815.046875 183.387695 44378.128906 196.206451 59108.6875 200.146591 349747.71875 218.531693 36930.910156 226.533768 68703.507812 228.095764 50361.238281 228.146591 515433.78125 228.157791 226399.609375 228.195587 54902228.0 228.231949 349561.34375 228.242691 350121.34375 228.256287 151750.734375 228.282349 61807.261719 229.853714 43267.15625 229.875046 67326.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016356515 PEPMASS=280.034 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)CCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C5H15NO8P2/c7-5(4-14-16(11,12)13)3-6-1-2-15(8,9)10/h5-7H,1-4H2,(H2,8,9,10)(H2,11,12,13) INCHIAUX=RDIDQIHTPDQNRX-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356515 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356515 SCANS=13488 74.060532 4669.150879 80.974083 4215.412109 86.060516 52560.527344 92.551552 27798.119141 97.005234 6390.928223 104.423531 4534.580078 108.021027 14109.741211 109.00502 13064.134766 110.107727 4221.983398 120.020958 51249.972656 123.859352 3688.800537 125.412628 3661.432129 126.031677 32816.3125 133.101288 5800.717773 134.036606 6979.428711 138.031372 215502.84375 138.039993 3547.750244 146.036636 12950.527344 147.020264 11636.797852 147.12085 3898.909424 152.04718 35848.140625 164.046951 257067.4375 165.030853 16669.646484 182.057587 1329009.0 182.090042 7592.531738 200.067734 27947.5 202.373611 4000.709961 231.553024 4427.11377 234.078506 5591.368164 244.013535 19948.242188 262.023743 322488.78125 280.034271 594062.6875 294.380524 4174.246094 END IONS BEGIN IONS TITLE=CCMSLIB00016356516 PEPMASS=306.073 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCC(O)COP(=O)(O)O)c1ccccc1 INCHI=InChI=1S/C11H16NO7P/c13-9(7-19-20(16,17)18)6-12-10(11(14)15)8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2,(H,14,15)(H2,16,17,18) INCHIAUX=RQIFHVVAJPSOSH-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2755 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356516 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356516 SCANS=13489 53.444019 23397.105469 54.793289 22503.949219 56.050129 36251.804688 66.416962 27516.257812 74.060753 547860.75 79.054916 68154.09375 79.232193 29475.298828 91.054718 91328.171875 92.554482 87148.257812 106.065201 40794.417969 107.049362 249538.0625 118.065361 401560.09375 120.080841 49074.804688 125.535141 26809.664062 132.080627 116205.5 135.033493 73239.460938 135.0439 1889726.5 135.051651 25978.535156 136.075714 134184.84375 144.080475 126630.242188 152.070358 39298.753906 154.026535 86943.53125 162.09111 3301196.0 162.101547 46111.035156 164.070435 874832.375 172.036591 477880.875 178.086334 44666.105469 180.102066 192155.21875 190.086609 63456.214844 208.096542 6932514.5 242.05751 135199.8125 243.946243 31915.849609 260.067841 2594645.0 269.082642 26507.623047 306.07312 1864546.75 306.109436 37436.78125 313.764923 27813.550781 END IONS BEGIN IONS TITLE=CCMSLIB00016356517 PEPMASS=328.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(NCC(O)COP(=O)(O)O)c1ccccc1 INCHI=InChI=1S/C11H16NO7P/c13-9(7-19-20(16,17)18)6-12-10(11(14)15)8-4-2-1-3-5-8/h1-5,9-10,12-13H,6-7H2,(H,14,15)(H2,16,17,18) INCHIAUX=RQIFHVVAJPSOSH-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2708 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356517 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356517 SCANS=13490 51.746601 2751.093262 74.060654 5396.452637 79.877663 3194.398682 81.557671 3287.746826 87.323753 3116.917969 91.054626 4377.613281 92.548447 10696.987305 92.554947 12490.760742 96.04245 91926.242188 103.95652 3011.008545 114.052711 14718.551758 120.966248 599058.75 129.031494 4782.321289 135.044144 13694.40625 138.976273 11600.503906 157.025757 7720.941895 162.091125 33969.183594 164.106384 7023.827637 169.066086 3192.946533 176.008255 59788.210938 176.992065 8232.303711 193.982849 9176.087891 193.989975 11916.193359 194.018723 1848105.5 202.083755 23326.085938 208.078125 5527.980957 208.096848 71975.4375 230.078537 119384.921875 230.102219 3667.390381 244.928711 3489.950684 248.087952 30446.808594 257.574158 3399.92041 282.049835 9661.688477 310.044037 21475.607422 310.078369 5718.316895 328.054993 280876.9375 END IONS BEGIN IONS TITLE=CCMSLIB00016356518 PEPMASS=381.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H17N2O10P/c15-8(6-24-25(21,22)23)5-13-9(12(17)18)3-7-1-2-11(16)10(4-7)14(19)20/h1-2,4,8-9,13,15-16H,3,5-6H2,(H,17,18)(H2,21,22,23)/t8?,9-/m0/s1 INCHIAUX=LXHLVEAVTVQWLC-GKAPJAKFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2588 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356518 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356518 SCANS=13491 57.252178 73005.695312 60.882431 65534.09375 64.640106 90062.398438 66.967743 65950.367188 67.637604 69973.164062 68.10585 72870.5 70.772087 77033.015625 73.119789 87032.320312 74.06031 295088.40625 79.356079 77359.164062 92.550423 292831.25 117.046532 75533.140625 120.057343 187243.484375 120.392517 71222.210938 130.049988 132823.484375 146.048752 74185.859375 146.05983 207883.390625 147.067276 271356.0 148.039154 96724.820312 152.033783 539151.25 159.055603 149357.6875 164.033707 455909.84375 166.049759 670957.625 168.028824 995072.4375 173.083313 133213.234375 176.058151 85565.53125 180.052979 83870.140625 181.060364 2009922.125 187.049454 185301.796875 193.060654 4367501.5 193.075623 96368.578125 195.075455 174400.390625 201.065125 228042.84375 202.072479 107184.054688 207.076096 1009530.6875 210.039612 999755.0625 211.071106 1049649.0 219.076019 1269666.125 227.066452 111267.828125 237.086594 19176972.0 239.065979 3399239.5 253.081619 223986.46875 255.097244 1329132.125 265.082001 548334.8125 283.027435 165873.6875 283.092041 30322192.0 317.052948 402063.3125 335.063324 6032602.0 335.150085 108230.4375 352.765259 96692.304688 381.068756 6637001.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356519 PEPMASS=403.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H17N2O10P/c15-8(6-24-25(21,22)23)5-13-9(12(17)18)3-7-1-2-11(16)10(4-7)14(19)20/h1-2,4,8-9,13,15-16H,3,5-6H2,(H,17,18)(H2,21,22,23)/t8?,9-/m0/s1 INCHIAUX=LXHLVEAVTVQWLC-GKAPJAKFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2565 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356519 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356519 SCANS=13492 51.55954 1920.085205 54.430511 1920.966675 56.507099 2237.773926 57.284161 1806.143799 92.554413 2748.01001 115.028526 2593.048096 120.966316 34099.996094 123.596153 2542.654785 135.503265 2459.773438 193.816483 2275.001709 194.018936 13804.615234 231.319916 2225.230469 232.550079 2522.483398 237.087082 3771.209473 248.154297 3282.42041 277.078766 11839.357422 283.090393 3174.694092 305.038513 5158.224121 305.074005 107025.625 323.083984 15229.464844 357.04422 3869.64624 385.040161 12382.261719 403.050812 145325.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016356520 PEPMASS=345.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(O)COP(=O)(O)O)c2c1 INCHI=InChI=1S/C14H21N2O6P/c1-21-12-2-3-14-13(6-12)10(7-16-14)4-5-15-8-11(17)9-22-23(18,19)20/h2-3,6-7,11,15-17H,4-5,8-9H2,1H3,(H2,18,19,20) INCHIAUX=PYZLPHRQXLZEAB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1489 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356520 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356520 SCANS=13493 63.802422 6094.070801 64.116188 6449.864746 65.643219 5933.324219 70.288841 6784.330078 79.478607 7589.039062 85.941322 7147.326172 86.060631 377892.75 86.065117 6340.581055 92.553047 32924.265625 98.618637 7280.838379 126.63868 7934.274414 130.064468 15500.541992 134.780457 6973.98584 136.510757 6917.539551 143.073013 16101.625 144.08139 9245.845703 148.075195 60473.847656 159.06778 80698.71875 160.717239 7982.954102 162.077621 9231.811523 162.091278 275142.5 172.036682 20345.753906 174.059952 33463.09375 174.066986 24480.355469 174.091217 5325200.5 174.122437 38377.179688 175.095108 14477.108398 184.036804 1063170.5 198.052475 15426.87207 198.091202 15625.571289 200.096176 11700.381836 204.655609 8233.857422 215.116852 11680.172852 216.101303 14404.84375 218.107483 12350.071289 247.144135 226402.65625 262.188538 8846.836914 265.153168 9814.125977 267.694824 7511.949219 282.941772 7693.012695 316.08371 11712.950195 345.120575 1501823.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356521 PEPMASS=367.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc2[nH]cc(CCNCC(O)COP(=O)(O)O)c2c1 INCHI=InChI=1S/C14H21N2O6P/c1-21-12-2-3-14-13(6-12)10(7-16-14)4-5-15-8-11(17)9-22-23(18,19)20/h2-3,6-7,11,15-17H,4-5,8-9H2,1H3,(H2,18,19,20) INCHIAUX=PYZLPHRQXLZEAB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1427 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356521 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356521 SCANS=13494 51.056351 2087.352539 54.351959 1777.953735 61.48283 2035.47644 62.871719 1958.640503 89.800812 2299.823975 92.551537 8445.995117 120.966263 6882.594727 133.2995 2353.762695 148.034607 3869.563477 152.95932 24983.400391 174.091278 64084.179688 196.034393 12695.536133 225.099564 6224.814941 236.032608 2279.9729 239.114197 3571.0354 242.043076 248594.859375 247.144653 13744.504883 269.125793 165585.1875 269.156647 2801.018799 349.088928 2540.540527 367.102417 39227.925781 END IONS BEGIN IONS TITLE=CCMSLIB00016356522 PEPMASS=285.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H21N4O5P/c9-8(10)12-4-2-1-3-11-5-7(13)6-17-18(14,15)16/h7,11,13H,1-6H2,(H4,9,10,12)(H2,14,15,16) INCHIAUX=LZBARBCSDOKMHM-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356522 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356522 SCANS=13495 60.030781 2362.005127 60.056381 2985.157715 63.01265 2386.382568 66.364693 2259.460693 70.06601 4001.718506 72.081482 12836.729492 75.64238 2428.790039 84.081284 18600.369141 86.096893 4943.535156 92.549591 14305.40332 92.555939 4316.282715 97.07653 7330.646973 98.05999 2728.421631 98.096939 9314.783203 110.07148 2788.123291 110.096718 16174.229492 114.102837 199086.96875 128.10704 284054.125 128.120911 3734.766357 143.129379 7649.525879 146.117538 29483.683594 152.070221 7286.606934 152.118286 11267.78125 157.144806 19410.068359 163.449188 2860.25 169.145386 12581.636719 170.128632 25906.835938 171.112595 3580.091064 183.185089 6938.873047 187.155197 442601.40625 188.138702 4473.89502 205.165878 123270.46875 208.072906 15534.956055 221.090866 4281.674805 226.083542 58363.023438 233.068359 4799.774902 239.103439 3485.755371 250.094788 17800.367188 251.078888 23311.533203 267.119812 65482.808594 268.105621 27723.414062 285.131622 660318.75 285.301178 19259.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016356523 PEPMASS=285.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H21N4O5P/c9-8(10)12-4-2-1-3-11-5-7(13)6-17-18(14,15)16/h7,11,13H,1-6H2,(H4,9,10,12)(H2,14,15,16) INCHIAUX=LZBARBCSDOKMHM-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356523 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356523 SCANS=13496 50.22591 5134.516602 50.947079 5759.26123 52.37487 5059.200684 52.726131 4976.78418 53.742352 4857.92334 60.05637 12994.862305 61.86644 4580.988281 63.763222 5160.509277 71.281982 5663.577637 72.081352 26093.474609 82.073669 7229.206543 84.081223 51592.953125 86.166924 5693.03418 92.550873 14167.665039 97.076332 26068.691406 98.096619 24424.746094 110.096611 22881.142578 114.102783 463886.9375 128.10701 629651.1875 131.129059 12336.889648 143.12915 16129.183594 146.117493 69961.203125 152.070328 10510.418945 152.117859 30239.28125 157.144791 55816.167969 168.112183 7820.588379 169.144043 21742.351562 170.128754 59705.824219 187.155121 1105259.25 188.140457 10195.697266 192.122559 11594.480469 205.146118 12871.199219 205.165634 282232.09375 208.073059 38124.269531 226.08342 158916.734375 233.068634 12744.116211 250.094437 37264.25 251.078964 37915.332031 266.089355 12207.09082 267.121277 154865.625 268.104736 54328.363281 285.131683 1592434.125 285.195984 9292.927734 285.229675 15297.537109 304.03656 14147.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016356524 PEPMASS=307.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H21N4O5P/c9-8(10)12-4-2-1-3-11-5-7(13)6-17-18(14,15)16/h7,11,13H,1-6H2,(H4,9,10,12)(H2,14,15,16) INCHIAUX=LZBARBCSDOKMHM-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356524 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356524 SCANS=13497 52.315651 1507.834229 54.78104 1968.627197 63.600342 1702.343506 84.081146 3072.768311 86.097069 5086.04248 90.976921 6401.045898 92.549294 2737.939209 92.554222 4723.530273 105.864082 2344.712646 110.469849 2085.941406 114.102737 28158.0 114.45858 2362.528564 128.107162 20657.466797 146.117599 29329.078125 152.117813 3276.360352 169.985291 5237.781738 170.128494 2221.112305 170.969589 9605.722656 170.987396 7225.16748 187.155136 18843.566406 192.110123 4827.330566 205.165771 138377.890625 205.181351 1748.515259 209.137054 23069.90625 218.082382 2227.705811 230.055496 2869.354004 289.103546 46192.820312 290.087433 2682.830566 307.113037 101851.648438 307.147858 2863.733154 307.285065 3358.31665 END IONS BEGIN IONS TITLE=CCMSLIB00016356525 PEPMASS=285.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H21N4O5P/c9-3-1-2-4-11-8(10)12-5-7(13)6-17-18(14,15)16/h7,13H,1-6,9H2,(H3,10,11,12)(H2,14,15,16) INCHIAUX=QVBUUTLVKQALPL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1771 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356525 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356525 SCANS=13498 60.030781 2362.005127 60.056381 2985.157715 63.01265 2386.382568 66.364693 2259.460693 70.06601 4001.718506 72.081482 12836.729492 75.64238 2428.790039 84.081284 18600.369141 86.096893 4943.535156 92.549591 14305.40332 92.555939 4316.282715 97.07653 7330.646973 98.05999 2728.421631 98.096939 9314.783203 110.07148 2788.123291 110.096718 16174.229492 114.102837 199086.96875 128.10704 284054.125 128.120911 3734.766357 143.129379 7649.525879 146.117538 29483.683594 152.070221 7286.606934 152.118286 11267.78125 157.144806 19410.068359 163.449188 2860.25 169.145386 12581.636719 170.128632 25906.835938 171.112595 3580.091064 183.185089 6938.873047 187.155197 442601.40625 188.138702 4473.89502 205.165878 123270.46875 208.072906 15534.956055 221.090866 4281.674805 226.083542 58363.023438 233.068359 4799.774902 239.103439 3485.755371 250.094788 17800.367188 251.078888 23311.533203 267.119812 65482.808594 268.105621 27723.414062 285.131622 660318.75 285.301178 19259.445312 END IONS BEGIN IONS TITLE=CCMSLIB00016356526 PEPMASS=285.132 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H21N4O5P/c9-3-1-2-4-11-8(10)12-5-7(13)6-17-18(14,15)16/h7,13H,1-6,9H2,(H3,10,11,12)(H2,14,15,16) INCHIAUX=QVBUUTLVKQALPL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356526 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356526 SCANS=13499 50.22591 5134.516602 50.947079 5759.26123 52.37487 5059.200684 52.726131 4976.78418 53.742352 4857.92334 60.05637 12994.862305 61.86644 4580.988281 63.763222 5160.509277 71.281982 5663.577637 72.081352 26093.474609 82.073669 7229.206543 84.081223 51592.953125 86.166924 5693.03418 92.550873 14167.665039 97.076332 26068.691406 98.096619 24424.746094 110.096611 22881.142578 114.102783 463886.9375 128.10701 629651.1875 131.129059 12336.889648 143.12915 16129.183594 146.117493 69961.203125 152.070328 10510.418945 152.117859 30239.28125 157.144791 55816.167969 168.112183 7820.588379 169.144043 21742.351562 170.128754 59705.824219 187.155121 1105259.25 188.140457 10195.697266 192.122559 11594.480469 205.146118 12871.199219 205.165634 282232.09375 208.073059 38124.269531 226.08342 158916.734375 233.068634 12744.116211 250.094437 37264.25 251.078964 37915.332031 266.089355 12207.09082 267.121277 154865.625 268.104736 54328.363281 285.131683 1592434.125 285.195984 9292.927734 285.229675 15297.537109 304.03656 14147.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016356527 PEPMASS=307.114 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCCN)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C8H21N4O5P/c9-3-1-2-4-11-8(10)12-5-7(13)6-17-18(14,15)16/h7,13H,1-6,9H2,(H3,10,11,12)(H2,14,15,16) INCHIAUX=QVBUUTLVKQALPL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356527 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356527 SCANS=13500 52.315651 1507.834229 54.78104 1968.627197 63.600342 1702.343506 84.081146 3072.768311 86.097069 5086.04248 90.976921 6401.045898 92.549294 2737.939209 92.554222 4723.530273 105.864082 2344.712646 110.469849 2085.941406 114.102737 28158.0 114.45858 2362.528564 128.107162 20657.466797 146.117599 29329.078125 152.117813 3276.360352 169.985291 5237.781738 170.128494 2221.112305 170.969589 9605.722656 170.987396 7225.16748 187.155136 18843.566406 192.110123 4827.330566 205.165771 138377.890625 205.181351 1748.515259 209.137054 23069.90625 218.082382 2227.705811 230.055496 2869.354004 289.103546 46192.820312 290.087433 2682.830566 307.113037 101851.648438 307.147858 2863.733154 307.285065 3358.31665 END IONS BEGIN IONS TITLE=CCMSLIB00016356528 PEPMASS=331.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-8(10)12-19-2-1-6(7(14)15)11-3-5(13)4-20-21(16,17)18/h5-6,11,13H,1-4H2,(H,14,15)(H4,9,10,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=WZBOPFNVNFJOKF-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356528 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356528 SCANS=13501 50.518669 8319.206055 52.51231 9538.361328 58.041031 37592.367188 60.056358 27455.478516 61.899189 7629.327148 66.908821 8520.330078 68.050522 10440.670898 70.065773 18374.761719 72.041397 14296.099609 72.045143 204550.609375 74.060783 53548.398438 76.047028 15202.549805 76.051224 273825.6875 77.227249 9066.55957 82.065567 19541.589844 82.773987 12724.106445 86.060562 13954.330078 92.550262 18322.982422 94.065552 26264.484375 96.081291 25211.1875 96.93029 9565.891602 102.066467 30242.65625 112.075912 746820.6875 112.087303 14350.474609 112.92453 10283.380859 114.055099 60803.382812 116.082024 316703.96875 118.050018 1755633.5 129.075363 9159.986328 130.049393 72780.132812 130.077042 13794.239258 130.086273 208365.921875 132.076355 13585.875977 140.070435 24650.333984 154.025772 45194.398438 158.067642 12413.162109 158.081009 527078.0625 160.03569 18896.390625 160.043915 50448.976562 160.049301 30399.697266 160.071472 6584635.0 160.098953 47646.589844 171.123596 35739.554688 172.036514 68950.117188 174.075912 186312.90625 176.091476 74424.945312 177.097626 23338.888672 187.118698 18513.21875 191.102814 44942.464844 192.041809 156699.640625 205.129745 15009.422852 210.052261 3249843.25 215.113754 58983.207031 233.124084 1415567.0 238.046738 26509.839844 248.184662 10252.800781 251.107697 21922.263672 251.134583 584079.875 256.057526 190238.453125 274.068939 54980.222656 285.093628 15420.310547 289.080017 58849.332031 313.090088 676451.5625 331.017822 38843.269531 331.100647 5300433.0 331.181702 38282.3125 331.205017 18926.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016356529 PEPMASS=331.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-8(10)12-19-2-1-6(7(14)15)11-3-5(13)4-20-21(16,17)18/h5-6,11,13H,1-4H2,(H,14,15)(H4,9,10,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=WZBOPFNVNFJOKF-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356529 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356529 SCANS=13502 67.767868 83412.601562 72.044922 282558.15625 74.060669 109310.960938 74.667953 88999.40625 76.05101 371766.34375 82.280487 79769.414062 89.408257 77191.179688 92.551117 262323.875 112.075882 1206706.0 114.054489 78119.265625 116.082062 375990.9375 118.050056 2087507.5 130.049759 133059.3125 130.08609 273399.90625 158.081039 702031.0 160.071518 9393892.0 172.037415 110659.953125 174.076035 204585.28125 176.0914 94464.484375 192.041565 202131.71875 210.036011 111880.085938 210.052307 4763234.5 215.114975 125263.8125 233.1241 2462723.25 238.049133 101138.179688 238.895935 107009.226562 251.134476 929090.0625 256.057251 226545.03125 274.068207 97325.625 313.090424 1221157.75 331.1008 9146346.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356530 PEPMASS=353.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-8(10)12-19-2-1-6(7(14)15)11-3-5(13)4-20-21(16,17)18/h5-6,11,13H,1-4H2,(H,14,15)(H4,9,10,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=WZBOPFNVNFJOKF-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356530 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356530 SCANS=13503 52.065071 1928.914917 52.681019 2213.67334 53.04081 1899.117554 56.923222 1911.416382 58.604259 1961.101196 62.28611 2149.866699 65.142326 2664.210693 65.997101 2136.804932 70.107674 1830.138916 74.067734 2771.082275 82.535378 2358.55542 86.829018 2370.172119 92.551292 13404.119141 94.065598 3595.491211 96.042297 3708.446777 98.032547 6437.331543 110.021263 2997.350586 111.281273 2412.529053 112.075958 16410.847656 116.082008 4559.581543 118.050209 5908.07373 118.444389 2224.080811 120.966232 27969.871094 130.086197 8616.382812 134.032318 7071.557617 135.016403 2695.86792 140.031586 47704.644531 143.133881 2570.151855 152.043121 17076.162109 152.067932 10736.286133 158.081009 6806.427246 160.071472 29861.476562 161.764099 2488.795898 162.976379 14779.243164 176.00795 4246.785645 180.062851 44446.398438 181.105438 3423.890625 182.053436 260766.875 183.18959 2211.151611 194.018814 34241.582031 195.073807 10709.693359 196.057175 3899.793945 198.073349 31703.955078 201.029175 2512.165527 204.174255 5380.040039 213.08432 70477.296875 214.024353 8962.858398 219.645721 2432.393799 226.431229 2538.205811 227.110977 35525.246094 232.034286 62060.621094 233.124542 6379.179199 237.095352 6274.51123 251.136032 13292.275391 255.105988 214200.859375 260.029266 30560.306641 273.116699 63152.875 275.037262 2674.207031 278.039551 70596.523438 293.051178 6974.109863 314.020538 2918.973633 335.071838 89850.148438 351.124542 3261.797363 353.082672 367893.375 353.194458 3331.130127 353.230072 4126.583496 END IONS BEGIN IONS TITLE=CCMSLIB00016356531 PEPMASS=353.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NOCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-8(10)12-19-2-1-6(7(14)15)11-3-5(13)4-20-21(16,17)18/h5-6,11,13H,1-4H2,(H,14,15)(H4,9,10,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=WZBOPFNVNFJOKF-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356531 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356531 SCANS=13504 53.217079 5552.446777 54.838032 6420.527832 58.69471 5520.732422 79.629066 6475.692383 92.551521 40790.035156 96.042526 12799.137695 98.032967 13736.128906 112.07592 57692.488281 113.887787 7748.850586 116.082283 10160.96875 118.049911 20927.371094 120.966248 87196.585938 130.086273 30387.425781 134.03244 30785.548828 135.066086 7845.291504 140.031662 158939.546875 145.721573 7950.204102 152.042831 53627.625 152.068176 25498.568359 158.081039 19557.275391 159.98909 10039.445312 160.071533 107650.78125 161.075714 7217.981445 162.976486 56723.949219 174.945175 7295.527832 180.062851 139721.359375 180.077621 12010.668945 182.053421 776827.0625 194.018692 125119.601562 195.073608 29348.113281 196.056717 8296.255859 198.073669 101136.976562 213.084137 110069.929688 214.023499 25741.011719 225.096939 8668.394531 227.111008 99547.492188 232.034149 153595.90625 233.124481 30785.882812 237.0952 21997.917969 251.135269 14109.398438 255.106018 651158.8125 260.028809 93368.828125 273.116211 191552.65625 273.146057 10617.878906 275.039459 8282.201172 278.016876 5120.366699 278.039581 231719.796875 293.050781 16139.743164 317.062927 12253.091797 335.072174 258183.21875 335.113525 9795.34668 336.055481 12081.710938 353.082672 977694.8125 356.482788 7745.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016356532 PEPMASS=331.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCC(O)COP(=O)(O)O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-6(7(14)15)1-2-19-12-8(10)11-3-5(13)4-20-21(16,17)18/h5-6,13H,1-4,9H2,(H,14,15)(H3,10,11,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=GPYWDSJFJSQZRO-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1985 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356532 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356532 SCANS=13505 50.518669 8319.206055 52.51231 9538.361328 58.041031 37592.367188 60.056358 27455.478516 61.899189 7629.327148 66.908821 8520.330078 68.050522 10440.670898 70.065773 18374.761719 72.041397 14296.099609 72.045143 204550.609375 74.060783 53548.398438 76.047028 15202.549805 76.051224 273825.6875 77.227249 9066.55957 82.065567 19541.589844 82.773987 12724.106445 86.060562 13954.330078 92.550262 18322.982422 94.065552 26264.484375 96.081291 25211.1875 96.93029 9565.891602 102.066467 30242.65625 112.075912 746820.6875 112.087303 14350.474609 112.92453 10283.380859 114.055099 60803.382812 116.082024 316703.96875 118.050018 1755633.5 129.075363 9159.986328 130.049393 72780.132812 130.077042 13794.239258 130.086273 208365.921875 132.076355 13585.875977 140.070435 24650.333984 154.025772 45194.398438 158.067642 12413.162109 158.081009 527078.0625 160.03569 18896.390625 160.043915 50448.976562 160.049301 30399.697266 160.071472 6584635.0 160.098953 47646.589844 171.123596 35739.554688 172.036514 68950.117188 174.075912 186312.90625 176.091476 74424.945312 177.097626 23338.888672 187.118698 18513.21875 191.102814 44942.464844 192.041809 156699.640625 205.129745 15009.422852 210.052261 3249843.25 215.113754 58983.207031 233.124084 1415567.0 238.046738 26509.839844 248.184662 10252.800781 251.107697 21922.263672 251.134583 584079.875 256.057526 190238.453125 274.068939 54980.222656 285.093628 15420.310547 289.080017 58849.332031 313.090088 676451.5625 331.017822 38843.269531 331.100647 5300433.0 331.181702 38282.3125 331.205017 18926.599609 END IONS BEGIN IONS TITLE=CCMSLIB00016356533 PEPMASS=331.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCC(O)COP(=O)(O)O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-6(7(14)15)1-2-19-12-8(10)11-3-5(13)4-20-21(16,17)18/h5-6,13H,1-4,9H2,(H,14,15)(H3,10,11,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=GPYWDSJFJSQZRO-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356533 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356533 SCANS=13506 67.767868 83412.601562 72.044922 282558.15625 74.060669 109310.960938 74.667953 88999.40625 76.05101 371766.34375 82.280487 79769.414062 89.408257 77191.179688 92.551117 262323.875 112.075882 1206706.0 114.054489 78119.265625 116.082062 375990.9375 118.050056 2087507.5 130.049759 133059.3125 130.08609 273399.90625 158.081039 702031.0 160.071518 9393892.0 172.037415 110659.953125 174.076035 204585.28125 176.0914 94464.484375 192.041565 202131.71875 210.036011 111880.085938 210.052307 4763234.5 215.114975 125263.8125 233.1241 2462723.25 238.049133 101138.179688 238.895935 107009.226562 251.134476 929090.0625 256.057251 226545.03125 274.068207 97325.625 313.090424 1221157.75 331.1008 9146346.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356534 PEPMASS=353.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCC(O)COP(=O)(O)O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-6(7(14)15)1-2-19-12-8(10)11-3-5(13)4-20-21(16,17)18/h5-6,13H,1-4,9H2,(H,14,15)(H3,10,11,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=GPYWDSJFJSQZRO-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1981 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356534 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356534 SCANS=13507 52.065071 1928.914917 52.681019 2213.67334 53.04081 1899.117554 56.923222 1911.416382 58.604259 1961.101196 62.28611 2149.866699 65.142326 2664.210693 65.997101 2136.804932 70.107674 1830.138916 74.067734 2771.082275 82.535378 2358.55542 86.829018 2370.172119 92.551292 13404.119141 94.065598 3595.491211 96.042297 3708.446777 98.032547 6437.331543 110.021263 2997.350586 111.281273 2412.529053 112.075958 16410.847656 116.082008 4559.581543 118.050209 5908.07373 118.444389 2224.080811 120.966232 27969.871094 130.086197 8616.382812 134.032318 7071.557617 135.016403 2695.86792 140.031586 47704.644531 143.133881 2570.151855 152.043121 17076.162109 152.067932 10736.286133 158.081009 6806.427246 160.071472 29861.476562 161.764099 2488.795898 162.976379 14779.243164 176.00795 4246.785645 180.062851 44446.398438 181.105438 3423.890625 182.053436 260766.875 183.18959 2211.151611 194.018814 34241.582031 195.073807 10709.693359 196.057175 3899.793945 198.073349 31703.955078 201.029175 2512.165527 204.174255 5380.040039 213.08432 70477.296875 214.024353 8962.858398 219.645721 2432.393799 226.431229 2538.205811 227.110977 35525.246094 232.034286 62060.621094 233.124542 6379.179199 237.095352 6274.51123 251.136032 13292.275391 255.105988 214200.859375 260.029266 30560.306641 273.116699 63152.875 275.037262 2674.207031 278.039551 70596.523438 293.051178 6974.109863 314.020538 2918.973633 335.071838 89850.148438 351.124542 3261.797363 353.082672 367893.375 353.194458 3331.130127 353.230072 4126.583496 END IONS BEGIN IONS TITLE=CCMSLIB00016356535 PEPMASS=353.083 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCC(O)COP(=O)(O)O)NOCC[C@H](N)C(=O)O INCHI=InChI=1S/C8H19N4O8P/c9-6(7(14)15)1-2-19-12-8(10)11-3-5(13)4-20-21(16,17)18/h5-6,13H,1-4,9H2,(H,14,15)(H3,10,11,12)(H2,16,17,18)/t5?,6-/m0/s1 INCHIAUX=GPYWDSJFJSQZRO-GDVGLLTNSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2057 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356535 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356535 SCANS=13508 53.217079 5552.446777 54.838032 6420.527832 58.69471 5520.732422 79.629066 6475.692383 92.551521 40790.035156 96.042526 12799.137695 98.032967 13736.128906 112.07592 57692.488281 113.887787 7748.850586 116.082283 10160.96875 118.049911 20927.371094 120.966248 87196.585938 130.086273 30387.425781 134.03244 30785.548828 135.066086 7845.291504 140.031662 158939.546875 145.721573 7950.204102 152.042831 53627.625 152.068176 25498.568359 158.081039 19557.275391 159.98909 10039.445312 160.071533 107650.78125 161.075714 7217.981445 162.976486 56723.949219 174.945175 7295.527832 180.062851 139721.359375 180.077621 12010.668945 182.053421 776827.0625 194.018692 125119.601562 195.073608 29348.113281 196.056717 8296.255859 198.073669 101136.976562 213.084137 110069.929688 214.023499 25741.011719 225.096939 8668.394531 227.111008 99547.492188 232.034149 153595.90625 233.124481 30785.882812 237.0952 21997.917969 251.135269 14109.398438 255.106018 651158.8125 260.028809 93368.828125 273.116211 191552.65625 273.146057 10617.878906 275.039459 8282.201172 278.016876 5120.366699 278.039581 231719.796875 293.050781 16139.743164 317.062927 12253.091797 335.072174 258183.21875 335.113525 9795.34668 336.055481 12081.710938 353.082672 977694.8125 356.482788 7745.245117 END IONS BEGIN IONS TITLE=CCMSLIB00016356536 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H18NO7P/c13-9(7-19-20(16,17)18)6-12-4-3-8-1-2-10(14)11(15)5-8/h1-2,5,9,12-15H,3-4,6-7H2,(H2,16,17,18) INCHIAUX=ZHAFTRZEJQYYHY-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1777 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356536 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356536 SCANS=13509 53.435692 25815.361328 54.963631 23969.773438 56.050171 29352.298828 63.473061 24686.966797 74.060783 808148.8125 74.756729 26918.707031 81.058052 27433.833984 86.060623 282436.75 91.054771 186868.859375 92.551331 148040.84375 92.556381 28461.283203 119.049217 269401.6875 121.06517 35899.609375 129.143402 28605.970703 137.059631 6046823.5 149.060074 182750.140625 153.710083 33540.878906 154.025482 41711.199219 166.071945 47156.164062 166.086151 1596109.875 172.036713 887878.625 172.050644 62077.144531 175.075302 50889.101562 184.036835 106738.648438 192.10199 106524.078125 210.070663 92677.414062 210.112274 11155850.0 210.153656 61577.300781 216.953339 41850.886719 228.121887 40609.292969 290.078094 132270.078125 308.088928 7922510.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356537 PEPMASS=330.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C11H18NO7P/c13-9(7-19-20(16,17)18)6-12-4-3-8-1-2-10(14)11(15)5-8/h1-2,5,9,12-15H,3-4,6-7H2,(H2,16,17,18) INCHIAUX=ZHAFTRZEJQYYHY-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356537 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356537 SCANS=13510 58.974072 2429.938965 65.036102 2653.013428 67.687057 2709.912598 69.909332 2802.889404 71.745239 2773.090088 74.060753 32093.367188 82.515427 2664.851562 86.060562 24014.292969 92.550377 6162.336426 109.93119 2599.630371 120.957336 7501.637207 120.966309 234992.578125 120.97316 3359.199463 120.975433 5351.594727 137.059616 193263.390625 137.070374 7156.005371 138.976471 4428.786133 160.0755 5153.679688 161.078781 10724.240234 163.075684 3791.5 166.086395 27252.042969 174.091049 6110.380371 176.991821 8381.910156 178.044296 3051.375977 184.075378 4530.706543 185.079163 32645.560547 188.068344 5485.535645 192.101227 8036.273438 202.086166 6586.277344 203.089539 25764.433594 210.11232 915049.6875 210.153458 5032.523438 228.123077 15732.166992 232.046143 9155.383789 232.094254 1268352.625 232.133331 7061.10498 232.140244 5731.893066 232.156509 4181.647949 250.105179 23194.121094 283.055786 7114.796387 300.826263 3413.588135 301.065887 13392.285156 311.292114 3427.814209 312.060181 62014.6875 330.070892 628706.1875 333.948547 3489.038818 END IONS BEGIN IONS TITLE=CCMSLIB00016356538 PEPMASS=258.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H16NO7P/c9-6(5-15-16(12,13)14)4-8-3-1-2-7(10)11/h6,8-9H,1-5H2,(H,10,11)(H2,12,13,14) INCHIAUX=SRLIVTQYAYSBEE-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1746 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356538 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356538 SCANS=13511 50.099331 38598.214844 50.597198 42511.988281 52.82888 39389.710938 56.050251 79989.492188 70.06591 226031.875 70.287231 38701.859375 74.060783 690639.4375 83.869049 38569.214844 86.0606 236040.9375 87.044647 1311917.75 87.050072 55416.355469 92.548447 90925.53125 92.554207 136697.453125 96.081284 145640.609375 98.060478 3236105.75 98.067123 97486.179688 98.320862 47885.441406 100.07666 67588.609375 112.075951 159280.078125 116.07077 1553131.375 117.443604 45350.953125 124.075706 578153.9375 126.513588 43413.371094 130.086853 40016.824219 142.086212 8852988.0 155.009384 56397.015625 160.096695 20124494.0 160.124023 153114.65625 172.037125 101985.445312 178.106567 89309.46875 222.052353 695231.0625 240.0625 193370.390625 258.016357 78509.882812 258.073456 12017827.0 268.616333 60055.777344 269.195343 58748.566406 END IONS BEGIN IONS TITLE=CCMSLIB00016356539 PEPMASS=280.055 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCNCC(O)COP(=O)(O)O INCHI=InChI=1S/C7H16NO7P/c9-6(5-15-16(12,13)14)4-8-3-1-2-7(10)11/h6,8-9H,1-5H2,(H,10,11)(H2,12,13,14) INCHIAUX=SRLIVTQYAYSBEE-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1736 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356539 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356539 SCANS=13512 51.300739 3167.830322 53.84663 3595.379395 56.05006 3718.38501 70.065788 5132.924316 72.069199 3545.300293 74.06073 11875.621094 77.364281 3980.643555 81.569717 4131.00293 84.08123 4374.217285 87.044708 34555.109375 92.551277 26173.103516 95.617943 4169.710938 96.042717 7177.605957 98.06044 88628.445312 109.026321 209124.6875 112.112602 10837.701172 115.308563 4165.830078 116.07061 18545.322266 120.966316 197214.125 120.97271 3568.493896 124.075432 10872.235352 129.138718 9816.554688 129.469772 4222.014648 133.101212 9680.895508 138.052505 5434.488281 138.976089 6039.441895 142.086212 1599414.0 142.1082 8464.521484 152.06813 12677.504883 160.096695 892855.0 164.06813 33064.84375 176.992401 9847.255859 178.10701 14974.942383 182.078674 2085904.0 182.111725 14020.341797 182.130981 8790.234375 192.122726 7877.041504 194.019333 6553.685547 200.089081 90118.0625 206.138702 18280.417969 209.148346 7319.454102 244.009201 8251.591797 244.034332 198021.984375 262.044861 968740.125 263.195984 5188.046387 280.055359 1256968.75 280.105011 17454.199219 280.222534 26512.818359 END IONS BEGIN IONS TITLE=CCMSLIB00016356540 PEPMASS=266.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H16N3O5P/c12-8(5-16-17(13,14)15)4-9-2-1-7-3-10-6-11-7/h3,6,8-9,12H,1-2,4-5H2,(H,10,11)(H2,13,14,15) INCHIAUX=DFBNGPYDFZZWLC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2064 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356540 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356540 SCANS=13513 59.09058 10829.399414 69.045357 14221.770508 69.79248 13311.12207 73.670059 11923.240234 74.06073 23618.46875 83.060997 284755.84375 86.060547 459082.96875 92.55397 23105.060547 94.581741 15152.844727 95.060806 551544.3125 106.065178 14479.326172 106.144348 15933.618164 106.277939 16471.765625 107.060509 28147.923828 112.087143 262868.6875 124.086983 726507.0 124.094482 11338.166992 133.075302 28135.921875 138.102753 131334.71875 150.09021 15407.603516 150.102463 491694.78125 165.772263 16906.78125 168.11293 3321493.75 180.475189 15116.942383 184.037094 72554.765625 186.123505 1601332.125 186.141464 17616.578125 186.705261 16816.527344 248.07901 754646.125 266.0896 3694127.0 275.014374 13615.186523 END IONS BEGIN IONS TITLE=CCMSLIB00016356541 PEPMASS=266.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H16N3O5P/c12-8(5-16-17(13,14)15)4-9-2-1-7-3-10-6-11-7/h3,6,8-9,12H,1-2,4-5H2,(H,10,11)(H2,13,14,15) INCHIAUX=DFBNGPYDFZZWLC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1763 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356541 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356541 SCANS=13514 62.576679 20833.300781 69.979362 20940.683594 70.093224 20453.115234 83.061058 267125.21875 86.0606 420262.375 92.550407 166591.203125 95.060852 501228.9375 102.90731 22730.9375 107.970657 26809.339844 112.08728 246753.109375 123.2714 27474.232422 124.087051 600210.5625 129.46698 23385.640625 138.102463 160392.765625 150.10257 503069.5625 168.113007 2944736.75 184.037064 96948.132812 186.106705 47689.292969 186.123566 1493829.375 248.07933 768559.3125 248.105759 26179.169922 266.089722 3645169.5 289.611206 23955.882812 END IONS BEGIN IONS TITLE=CCMSLIB00016356542 PEPMASS=266.09 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H16N3O5P/c12-8(5-16-17(13,14)15)4-9-2-1-7-3-10-6-11-7/h3,6,8-9,12H,1-2,4-5H2,(H,10,11)(H2,13,14,15) INCHIAUX=DFBNGPYDFZZWLC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356542 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356542 SCANS=13515 56.254211 43433.191406 57.201679 44194.738281 58.659599 40198.09375 59.421879 48181.292969 68.883018 38346.714844 69.889351 41308.171875 69.952599 40532.824219 74.060371 53333.398438 83.06105 881468.3125 86.060593 1451382.375 92.552803 203799.15625 95.06086 1873325.5 95.06694 90817.90625 104.070374 53328.910156 107.060966 62083.070312 112.079803 71322.023438 112.087158 955189.125 112.09938 55940.898438 124.087013 2358170.5 138.102646 533448.25 145.923065 54691.179688 150.102539 1496250.25 168.112961 11374034.0 184.037308 325154.84375 186.123535 5472516.0 197.304535 62138.1875 248.079132 2685770.75 266.089691 12483379.0 266.239594 52460.25 END IONS BEGIN IONS TITLE=CCMSLIB00016356543 PEPMASS=288.072 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1c[nH]cn1 INCHI=InChI=1S/C8H16N3O5P/c12-8(5-16-17(13,14)15)4-9-2-1-7-3-10-6-11-7/h3,6,8-9,12H,1-2,4-5H2,(H,10,11)(H2,13,14,15) INCHIAUX=DFBNGPYDFZZWLC-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1682 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356543 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356543 SCANS=13516 51.258141 22268.792969 53.404339 24075.408203 55.54673 20929.363281 57.094662 21716.216797 63.271488 25103.074219 83.060822 36981.941406 86.060669 538711.3125 91.274803 28796.033203 92.549767 80849.3125 95.060753 190548.40625 111.529228 24554.123047 112.08744 56197.851562 120.966019 119172.351562 123.685768 24160.097656 124.087059 215378.65625 146.068832 116876.757812 150.102692 145185.984375 155.508224 27801.425781 160.08429 93595.929688 168.112976 5202481.5 172.084625 140373.78125 186.123596 1032119.125 190.09491 5487732.5 202.278366 29540.791016 208.105499 1252673.5 208.125244 54969.652344 270.03772 17283.896484 270.061188 1328884.0 288.071716 3553307.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356544 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C10H23N4O7P/c11-8(9(16)17)3-1-2-4-13-10(12)14-5-7(15)6-21-22(18,19)20/h7-8,15H,1-6,11H2,(H,16,17)(H3,12,13,14)(H2,18,19,20)/t7?,8-/m0/s1 INCHIAUX=LQMKTZHHTGXDKQ-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356544 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356544 SCANS=13517 68.541542 21665.513672 68.63546 19078.957031 72.000237 22502.734375 73.954514 19339.439453 74.060364 29060.128906 74.079117 21110.019531 75.741608 20833.15625 84.081337 1073977.375 84.085983 24777.941406 86.09671 56577.664062 87.357277 26154.164062 89.752243 22989.916016 92.551247 52795.929688 98.096626 90557.554688 99.091843 82440.070312 107.174927 25111.417969 109.076286 27788.025391 111.091797 30842.527344 112.112099 88908.882812 122.096207 78777.609375 124.112083 176535.125 126.09375 37802.867188 126.102692 737263.0625 127.086433 161772.90625 128.118454 189647.421875 130.086624 26777.693359 140.106857 188916.578125 142.085861 114875.726562 142.122528 816124.0 144.113007 1317253.25 144.344254 24227.412109 149.107025 30418.972656 154.025726 56294.9375 154.09668 41011.597656 154.133224 23913.646484 157.14447 37128.804688 158.117325 57789.65625 160.132721 81993.929688 164.118576 30531.251953 165.10199 78571.601562 166.134125 31666.824219 167.118134 28356.154297 168.101715 51707.117188 171.160156 185880.28125 172.036942 88996.8125 172.107834 77937.125 181.144287 108412.8125 182.12822 75117.085938 183.16008 119892.304688 184.144363 125895.742188 185.128006 304139.125 186.112259 735319.125 189.13443 104382.09375 200.138657 76234.304688 201.13446 26751.634766 201.170715 98950.695312 203.139267 109185.476562 204.12265 38615.839844 215.149628 57277.546875 217.165756 31416.103516 219.181427 64875.496094 220.072952 78668.71875 227.150101 38361.570312 228.133789 289983.25 245.160492 6044602.5 246.14386 64276.839844 252.916626 26066.294922 262.095062 39512.722656 263.078979 127951.648438 263.171082 1449868.5 263.193939 23700.861328 283.10495 46426.0 297.133179 57925.707031 301.115387 46769.441406 308.100128 43930.8125 309.083618 100781.460938 325.126556 646757.1875 326.110168 30058.548828 343.137207 6087183.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356545 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C10H23N4O7P/c11-8(9(16)17)3-1-2-4-13-10(12)14-5-7(15)6-21-22(18,19)20/h7-8,15H,1-6,11H2,(H,16,17)(H3,12,13,14)(H2,18,19,20)/t7?,8-/m0/s1 INCHIAUX=LQMKTZHHTGXDKQ-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356545 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356545 SCANS=13518 60.766769 163135.171875 60.881939 168129.421875 61.72459 173344.71875 84.081337 6996461.0 92.552887 527968.875 98.096581 458872.46875 99.091782 447139.3125 109.075974 220612.609375 112.111908 667866.75 122.09671 553420.4375 124.111923 882073.375 126.093643 291022.34375 126.102531 5517697.5 127.086639 1260425.375 128.117767 1228606.0 139.122757 281018.03125 140.106979 1175863.25 142.085617 549561.0 142.111465 274942.5 142.122589 5406177.5 144.112991 8846620.0 154.025665 296909.9375 154.09787 305173.71875 158.116943 342568.71875 160.133911 257200.03125 163.017944 229949.203125 164.117966 377771.875 164.884293 185579.125 165.102356 617198.8125 166.134171 196044.65625 167.117722 268297.3125 168.101318 374760.65625 171.160995 981067.1875 172.036514 487423.8125 172.107285 650515.875 181.144028 905996.0 182.128372 515247.15625 183.160126 477243.875 184.144012 799236.125 185.127869 2143725.5 186.111969 5193136.0 186.127182 329597.125 189.134262 725086.375 200.139633 435332.71875 201.170624 894114.75 203.139069 587105.6875 204.123001 246086.84375 210.123032 393819.09375 215.149994 265869.6875 217.165985 242907.78125 219.182373 248498.765625 220.072357 301805.53125 227.150513 338137.84375 228.13385 2405019.25 230.375244 197685.171875 245.1604 47474360.0 246.14476 387180.625 262.094055 351493.75 263.078888 876122.8125 263.17099 11244669.0 283.104523 410122.1875 297.131561 571348.4375 301.116486 336190.09375 308.099213 331172.3125 309.08493 1124466.25 325.12674 5046617.0 325.164673 287791.4375 326.110352 267813.21875 343.137115 47932336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356546 PEPMASS=365.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC[C@H](N)C(=O)O)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C10H23N4O7P/c11-8(9(16)17)3-1-2-4-13-10(12)14-5-7(15)6-21-22(18,19)20/h7-8,15H,1-6,11H2,(H,16,17)(H3,12,13,14)(H2,18,19,20)/t7?,8-/m0/s1 INCHIAUX=LQMKTZHHTGXDKQ-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356546 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356546 SCANS=13519 51.690449 5716.156738 54.577042 6617.374023 54.615269 5461.739258 65.377693 5413.651855 77.300537 5825.060547 84.081352 79997.6875 92.552399 14453.484375 120.966537 10907.644531 126.093582 10857.925781 126.102654 184728.1875 128.117905 16008.944336 142.122528 16384.392578 144.113007 93715.46875 149.068573 13575.009766 149.167511 6571.815918 158.117706 7497.552734 166.081848 7353.003418 166.095047 27266.736328 172.107422 10173.255859 176.007782 31798.865234 176.079071 86524.265625 179.126404 71832.546875 186.111969 20125.447266 194.01886 28262.443359 194.089722 22927.173828 203.138626 19198.765625 204.123474 11268.620117 207.109726 27780.363281 208.093567 15363.451172 217.166138 33565.320312 222.121445 19920.607422 225.120361 47746.765625 239.14743 1632385.25 245.160461 196652.828125 246.144394 14270.24707 249.13269 12862.822266 250.115631 87504.859375 263.170959 578112.375 267.142273 902668.5625 268.127747 11026.847656 285.152924 45682.441406 305.087433 29814.242188 323.099579 11534.224609 330.081329 49841.621094 347.064606 8220.616211 347.108276 365115.5625 347.151428 14551.585938 348.092041 57543.417969 365.118958 1380251.625 375.058868 7947.796387 END IONS BEGIN IONS TITLE=CCMSLIB00016356547 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N4O7P/c11-10(12)13-4-2-1-3-8(9(16)17)14-5-7(15)6-21-22(18,19)20/h7-8,14-15H,1-6H2,(H,16,17)(H4,11,12,13)(H2,18,19,20)/t7?,8-/m0/s1 INCHIAUX=CZZIVDJTCSHJEX-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1979 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356547 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356547 SCANS=13520 68.541542 21665.513672 68.63546 19078.957031 72.000237 22502.734375 73.954514 19339.439453 74.060364 29060.128906 74.079117 21110.019531 75.741608 20833.15625 84.081337 1073977.375 84.085983 24777.941406 86.09671 56577.664062 87.357277 26154.164062 89.752243 22989.916016 92.551247 52795.929688 98.096626 90557.554688 99.091843 82440.070312 107.174927 25111.417969 109.076286 27788.025391 111.091797 30842.527344 112.112099 88908.882812 122.096207 78777.609375 124.112083 176535.125 126.09375 37802.867188 126.102692 737263.0625 127.086433 161772.90625 128.118454 189647.421875 130.086624 26777.693359 140.106857 188916.578125 142.085861 114875.726562 142.122528 816124.0 144.113007 1317253.25 144.344254 24227.412109 149.107025 30418.972656 154.025726 56294.9375 154.09668 41011.597656 154.133224 23913.646484 157.14447 37128.804688 158.117325 57789.65625 160.132721 81993.929688 164.118576 30531.251953 165.10199 78571.601562 166.134125 31666.824219 167.118134 28356.154297 168.101715 51707.117188 171.160156 185880.28125 172.036942 88996.8125 172.107834 77937.125 181.144287 108412.8125 182.12822 75117.085938 183.16008 119892.304688 184.144363 125895.742188 185.128006 304139.125 186.112259 735319.125 189.13443 104382.09375 200.138657 76234.304688 201.13446 26751.634766 201.170715 98950.695312 203.139267 109185.476562 204.12265 38615.839844 215.149628 57277.546875 217.165756 31416.103516 219.181427 64875.496094 220.072952 78668.71875 227.150101 38361.570312 228.133789 289983.25 245.160492 6044602.5 246.14386 64276.839844 252.916626 26066.294922 262.095062 39512.722656 263.078979 127951.648438 263.171082 1449868.5 263.193939 23700.861328 283.10495 46426.0 297.133179 57925.707031 301.115387 46769.441406 308.100128 43930.8125 309.083618 100781.460938 325.126556 646757.1875 326.110168 30058.548828 343.137207 6087183.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356548 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N4O7P/c11-10(12)13-4-2-1-3-8(9(16)17)14-5-7(15)6-21-22(18,19)20/h7-8,14-15H,1-6H2,(H,16,17)(H4,11,12,13)(H2,18,19,20)/t7?,8-/m0/s1 INCHIAUX=CZZIVDJTCSHJEX-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1907 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356548 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356548 SCANS=13521 60.766769 163135.171875 60.881939 168129.421875 61.72459 173344.71875 84.081337 6996461.0 92.552887 527968.875 98.096581 458872.46875 99.091782 447139.3125 109.075974 220612.609375 112.111908 667866.75 122.09671 553420.4375 124.111923 882073.375 126.093643 291022.34375 126.102531 5517697.5 127.086639 1260425.375 128.117767 1228606.0 139.122757 281018.03125 140.106979 1175863.25 142.085617 549561.0 142.111465 274942.5 142.122589 5406177.5 144.112991 8846620.0 154.025665 296909.9375 154.09787 305173.71875 158.116943 342568.71875 160.133911 257200.03125 163.017944 229949.203125 164.117966 377771.875 164.884293 185579.125 165.102356 617198.8125 166.134171 196044.65625 167.117722 268297.3125 168.101318 374760.65625 171.160995 981067.1875 172.036514 487423.8125 172.107285 650515.875 181.144028 905996.0 182.128372 515247.15625 183.160126 477243.875 184.144012 799236.125 185.127869 2143725.5 186.111969 5193136.0 186.127182 329597.125 189.134262 725086.375 200.139633 435332.71875 201.170624 894114.75 203.139069 587105.6875 204.123001 246086.84375 210.123032 393819.09375 215.149994 265869.6875 217.165985 242907.78125 219.182373 248498.765625 220.072357 301805.53125 227.150513 338137.84375 228.13385 2405019.25 230.375244 197685.171875 245.1604 47474360.0 246.14476 387180.625 262.094055 351493.75 263.078888 876122.8125 263.17099 11244669.0 283.104523 410122.1875 297.131561 571348.4375 301.116486 336190.09375 308.099213 331172.3125 309.08493 1124466.25 325.12674 5046617.0 325.164673 287791.4375 326.110352 267813.21875 343.137115 47932336.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356549 PEPMASS=365.119 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Glyceraldehyde-3-phosphate (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C10H23N4O7P/c11-10(12)13-4-2-1-3-8(9(16)17)14-5-7(15)6-21-22(18,19)20/h7-8,14-15H,1-6H2,(H,16,17)(H4,11,12,13)(H2,18,19,20)/t7?,8-/m0/s1 INCHIAUX=CZZIVDJTCSHJEX-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1943 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356549 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356549 SCANS=13522 51.690449 5716.156738 54.577042 6617.374023 54.615269 5461.739258 65.377693 5413.651855 77.300537 5825.060547 84.081352 79997.6875 92.552399 14453.484375 120.966537 10907.644531 126.093582 10857.925781 126.102654 184728.1875 128.117905 16008.944336 142.122528 16384.392578 144.113007 93715.46875 149.068573 13575.009766 149.167511 6571.815918 158.117706 7497.552734 166.081848 7353.003418 166.095047 27266.736328 172.107422 10173.255859 176.007782 31798.865234 176.079071 86524.265625 179.126404 71832.546875 186.111969 20125.447266 194.01886 28262.443359 194.089722 22927.173828 203.138626 19198.765625 204.123474 11268.620117 207.109726 27780.363281 208.093567 15363.451172 217.166138 33565.320312 222.121445 19920.607422 225.120361 47746.765625 239.14743 1632385.25 245.160461 196652.828125 246.144394 14270.24707 249.13269 12862.822266 250.115631 87504.859375 263.170959 578112.375 267.142273 902668.5625 268.127747 11026.847656 285.152924 45682.441406 305.087433 29814.242188 323.099579 11534.224609 330.081329 49841.621094 347.064606 8220.616211 347.108276 365115.5625 347.151428 14551.585938 348.092041 57543.417969 365.118958 1380251.625 375.058868 7947.796387 END IONS BEGIN IONS TITLE=CCMSLIB00016356550 PEPMASS=286.068 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C1CC(O)CN1CC(O)COP(=O)(O)O INCHI=InChI=1S/C8H16NO8P/c10-5-1-7(8(12)13)9(2-5)3-6(11)4-17-18(14,15)16/h5-7,10-11H,1-4H2,(H,12,13)(H2,14,15,16) INCHIAUX=ULDAXMLZWCNTBB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2867 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356550 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356550 SCANS=13523 55.341579 14678.680664 68.05024 21303.416016 69.769867 15992.716797 77.831169 16771.570312 79.208023 18857.617188 79.635262 16781.800781 85.353249 17578.048828 86.0606 62060.28125 92.55159 36796.8125 106.065437 149887.203125 114.091454 23141.205078 116.070824 326082.21875 124.075798 428009.84375 132.06601 31305.255859 142.086288 342887.625 142.122467 77038.695312 144.065475 2196503.25 144.074341 32882.226562 158.080948 103437.125 160.097092 137364.0625 170.081268 132559.1875 188.056854 53564.335938 188.091629 8878496.0 188.127426 160840.453125 204.041641 117489.085938 222.052231 796728.8125 222.073471 41179.664062 240.063065 388573.40625 240.099716 76109.4375 245.518478 18859.150391 268.05899 110518.007812 286.068268 3503782.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356551 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H18NO9P/c14-8(6-22-23(19,20)21)5-13-9(12(17)18)3-7-1-2-10(15)11(16)4-7/h1-2,4,8-9,13-16H,3,5-6H2,(H,17,18)(H2,19,20,21) INCHIAUX=RPFGWBQLTSHFOE-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2944 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356551 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356551 SCANS=13524 52.67786 35453.617188 54.25753 37078.078125 55.4492 39027.121094 59.346901 36691.445312 63.974331 37890.152344 66.457672 41361.035156 67.042664 39494.960938 67.242416 35085.269531 74.060753 460340.78125 90.005898 42194.773438 92.549461 50269.804688 109.135483 47714.925781 121.685692 48678.863281 123.044243 247080.875 130.049896 648039.6875 135.043915 403973.15625 137.059616 148075.1875 139.038773 703896.0 145.063751 51741.496094 146.059982 148936.9375 149.059265 80813.070312 151.063278 80099.328125 152.070297 384686.0 160.526505 46323.433594 161.059494 168768.234375 162.054901 152698.609375 163.038315 210534.6875 163.075043 70530.789062 164.056351 73175.078125 164.070358 2465316.25 166.086151 114739.75 172.036301 142931.390625 172.07486 48684.199219 173.060379 72836.148438 175.062866 84652.085938 178.085983 140728.625 181.04921 733824.875 190.086075 524831.5625 198.020767 94116.171875 198.074783 69872.242188 208.096573 7712388.5 210.075424 706482.5625 226.107132 682614.125 236.091217 134837.53125 254.101913 10364485.0 263.292297 49857.765625 277.986725 85576.914062 288.064484 312443.375 306.073181 5257490.5 352.078644 4487558.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356552 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H18NO9P/c14-8(6-22-23(19,20)21)5-13-9(12(17)18)3-7-1-2-10(15)11(16)4-7/h1-2,4,8-9,13-16H,3,5-6H2,(H,17,18)(H2,19,20,21) INCHIAUX=RPFGWBQLTSHFOE-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2785 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356552 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356552 SCANS=13525 74.060493 29877.373047 74.693512 5950.691406 91.275528 7829.345215 92.070763 12202.337891 92.552788 26248.855469 118.06485 10738.025391 123.043747 42070.898438 132.064621 7543.284668 135.043747 44203.761719 137.059387 32180.496094 139.038422 63063.960938 141.994507 17585.955078 142.824005 7694.556152 145.064377 7792.148438 146.059845 24842.59375 149.060242 16568.273438 152.070312 113760.476562 156.520477 8748.050781 157.664276 8319.070312 161.059677 35102.125 162.054565 30151.007812 163.038834 46808.371094 163.074829 12986.102539 164.070358 1336825.625 166.085846 43456.113281 171.660538 7567.203125 172.036545 8547.604492 172.074692 8136.739746 173.059433 11687.608398 173.890564 9604.542969 178.08638 43685.007812 179.071213 7496.205078 180.0103 24531.818359 181.049225 84915.992188 190.086151 68277.671875 192.064301 11306.516602 198.020844 27242.980469 198.076218 9994.914062 208.080917 5316.41748 208.096588 237583.046875 210.075836 417963.5625 224.091049 23705.185547 226.107025 405691.65625 226.129654 17670.623047 236.091156 86892.070312 254.101868 1377428.875 277.986908 36422.503906 306.072998 198101.25 352.078705 329846.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356553 PEPMASS=374.061 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)C(Cc1ccc(O)c(O)c1)NCC(O)COP(=O)(O)O INCHI=InChI=1S/C12H18NO9P/c14-8(6-22-23(19,20)21)5-13-9(12(17)18)3-7-1-2-10(15)11(16)4-7/h1-2,4,8-9,13-16H,3,5-6H2,(H,17,18)(H2,19,20,21) INCHIAUX=RPFGWBQLTSHFOE-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2942 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356553 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356553 SCANS=13526 51.521721 1947.910889 67.815971 2053.599365 69.39521 2037.764282 92.550453 2504.389648 120.966316 10997.364258 155.126129 2372.532227 158.080734 4560.490723 164.071167 2304.693848 176.992737 2765.617676 190.409424 2128.583008 194.018448 13325.674805 195.002167 2480.822754 199.110001 2185.968262 208.09639 5096.955078 210.051865 6695.848145 220.002441 12946.676758 248.088608 9056.876953 248.206757 2658.950928 254.101837 5414.116699 276.083649 82670.054688 276.107971 5062.67627 286.0495 2483.123291 294.093597 13207.378906 307.892487 2572.264648 328.05603 5445.963867 356.048767 12991.179688 374.009613 4114.158691 374.059601 80890.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016356554 PEPMASS=286.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO7P/c1-6(2)3-8(9(12)13)10-4-7(11)5-17-18(14,15)16/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)(H2,14,15,16) INCHIAUX=ORDPPQSCFORFTL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356554 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356554 SCANS=13527 65.418198 119647.882812 66.275177 124786.28125 71.030708 165761.890625 86.060638 555952.4375 86.096977 748010.5625 88.039871 4662406.5 92.550331 207811.703125 97.684219 124547.921875 98.096893 546136.0625 98.985023 186324.09375 100.076057 352369.875 111.043762 133691.09375 112.11232 427161.4375 114.055099 604063.875 116.106987 290323.8125 124.111969 465046.59375 140.738571 146576.5625 142.122589 35641032.0 144.101898 1600392.625 152.107834 133857.046875 154.026978 283711.09375 158.117081 260599.546875 160.133041 1619880.625 170.117966 406360.90625 188.12796 45144748.0 222.088928 1577428.5 240.099228 32153702.0 268.092621 179855.75 286.104584 18699808.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356555 PEPMASS=286.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO7P/c1-6(2)3-8(9(12)13)10-4-7(11)5-17-18(14,15)16/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)(H2,14,15,16) INCHIAUX=ORDPPQSCFORFTL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356555 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356555 SCANS=13528 64.471443 2817.399902 64.934128 2578.004883 70.293503 2568.954834 71.085991 3542.459961 74.060638 4046.906982 86.060783 3108.82959 86.096977 55018.894531 88.039864 373762.3125 92.548721 6026.517578 92.554993 8858.668945 92.934334 2471.502441 98.096962 17648.105469 102.055367 6482.432129 102.875526 2411.651855 109.882149 2370.259277 112.112244 25224.820312 114.055344 6590.953125 114.102463 2823.619385 115.425781 2764.661133 116.107452 14287.511719 122.326279 2904.168457 124.112343 9626.954102 128.107651 4604.333496 132.065567 3777.591309 132.101959 16326.356445 133.100754 7187.216309 142.11116 6230.873047 142.122559 148853.84375 144.090286 5276.440918 144.101913 150664.171875 144.113876 2826.552246 148.296371 3005.993896 158.117477 25504.353516 160.123199 4498.511719 160.133057 196320.59375 160.146683 6733.857422 170.117386 36989.03125 188.093582 7106.756348 188.127945 883633.6875 222.093964 3416.30835 226.12854 4348.011719 240.07399 3929.36792 240.099197 169245.015625 240.124359 5958.668457 256.160095 2762.06665 257.490234 2478.553223 286.104553 209348.703125 286.132355 11522.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016356556 PEPMASS=308.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H20NO7P/c1-6(2)3-8(9(12)13)10-4-7(11)5-17-18(14,15)16/h6-8,10-11H,3-5H2,1-2H3,(H,12,13)(H2,14,15,16) INCHIAUX=ORDPPQSCFORFTL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2436 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356556 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356556 SCANS=13529 50.934681 2177.138672 56.358158 2685.674805 60.481682 2625.593018 74.060478 4291.03418 88.039612 6773.975098 92.553017 3792.481445 95.060432 3966.636719 96.042236 9447.544922 102.808823 3158.514404 114.053596 3976.921387 116.465103 2951.302246 120.957367 3595.783936 120.966293 141760.203125 123.382469 3351.35376 129.784683 3173.331055 133.100876 4482.885742 137.060043 20472.347656 138.975891 4033.719971 142.12265 111420.40625 160.133682 7204.617676 164.104248 10876.150391 164.117294 3833.042725 166.08522 11720.839844 172.036896 4161.227051 176.008194 28442.925781 176.991837 6405.181641 180.099106 3459.721924 182.115082 122961.679688 188.128052 131470.171875 192.098083 3962.119141 192.113602 5806.072266 193.992737 4608.588867 194.01886 263904.78125 194.032913 2890.736572 210.109924 663941.5625 228.120514 134097.234375 244.070099 11174.387695 262.081177 54154.734375 290.075348 125257.75 308.086548 985043.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356557 PEPMASS=294.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)CC(O)COP(=O)(O)O INCHI=InChI=1S/C6H16NO8PS/c1-7(2-3-17(12,13)14)4-6(8)5-15-16(9,10)11/h6,8H,2-5H2,1H3,(H2,9,10,11)(H,12,13,14) INCHIAUX=RWJLMMRMTCBHGL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:3045 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356557 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356557 SCANS=13530 53.88578 25461.083984 54.892921 33347.46875 58.066139 36472.507812 70.065727 34248.734375 87.068657 45067.046875 92.552147 128179.867188 100.075996 85559.898438 114.091698 80168.1875 116.19072 33034.683594 122.026947 61644.234375 130.862228 39015.066406 137.488419 30684.671875 140.037338 62037.207031 152.037537 4626234.5 166.052917 197108.6875 178.053085 922601.75 196.02623 119649.773438 196.035278 69294.890625 196.063751 15593661.0 196.11174 44437.25 203.019409 38178.933594 214.073547 41269.875 245.843018 35057.792969 276.029907 3035578.75 294.040253 3204140.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356558 PEPMASS=311.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CN(CCS(=O)(=O)O)CC(O)COP(=O)(O)O INCHI=InChI=1S/C6H16NO8PS/c1-7(2-3-17(12,13)14)4-6(8)5-15-16(9,10)11/h6,8H,2-5H2,1H3,(H2,9,10,11)(H,12,13,14) INCHIAUX=RWJLMMRMTCBHGL-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2971 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356558 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356558 SCANS=13531 52.179581 4372.644531 59.176102 5049.875 60.622238 5183.145508 92.551857 11356.930664 100.075768 10558.025391 104.718674 5477.179688 116.79216 5797.716309 118.289528 6014.038574 140.03746 6764.429199 152.024948 8729.635742 152.037521 265441.9375 152.056183 7980.718262 178.053055 86072.6875 196.06366 1375278.0 214.075058 7875.734863 235.411942 6902.08252 276.029816 465521.03125 294.040161 978556.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356559 PEPMASS=316.079 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H18NO9P/c1-5(19-6(2)11)8(9(13)14)10-3-7(12)4-18-20(15,16)17/h5,7-8,10,12H,3-4H2,1-2H3,(H,13,14)(H2,15,16,17)/t5-,7?,8+/m1/s1 INCHIAUX=QDFGUZHGVJQVCE-SPJKNGHFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356559 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356559 SCANS=13532 54.680729 90854.867188 55.50082 82381.484375 56.050289 247643.859375 57.03426 103454.601562 59.315609 91387.8125 67.53228 102472.4375 68.050133 312817.8125 70.065857 231770.921875 72.907997 87195.90625 74.060677 177105.4375 82.065582 237995.5625 84.045036 116587.0 84.081192 227853.59375 86.060562 456680.9375 92.55304 323269.21875 94.065659 150146.984375 98.984703 287042.75 102.055206 456495.375 112.075912 2657054.0 114.055298 1241224.125 114.091476 212785.265625 117.054443 103928.71875 128.07074 201928.75 130.070999 108481.5 130.086349 1739404.875 132.065613 1161573.375 140.070343 467577.84375 144.065002 507089.9375 145.049164 427505.65625 154.026596 145091.71875 155.009811 245022.609375 156.101303 128470.15625 158.081085 19789280.0 158.108276 157098.8125 166.026108 241503.578125 172.096848 1855249.125 174.075806 442602.5 176.091614 3003426.5 190.107819 686851.5625 190.122238 155251.75 192.041809 417383.25 200.091614 1026008.75 210.052353 2632480.0 218.102142 5716792.0 220.03743 159648.375 227.051575 113464.296875 228.063095 814507.125 228.082733 142660.875 238.047684 687530.75 252.063004 602392.25 254.041626 137573.71875 256.05777 5385417.5 270.073608 1963965.625 274.06839 1604393.875 280.057526 978161.4375 298.068237 11286813.0 316.078949 1641006.125 END IONS BEGIN IONS TITLE=CCMSLIB00016356560 PEPMASS=338.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)O[C@H](C)[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C9H18NO9P/c1-5(19-6(2)11)8(9(13)14)10-3-7(12)4-18-20(15,16)17/h5,7-8,10,12H,3-4H2,1-2H3,(H,13,14)(H2,15,16,17)/t5-,7?,8+/m1/s1 INCHIAUX=QDFGUZHGVJQVCE-SPJKNGHFSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2643 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356560 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356560 SCANS=13533 63.20665 1743.897705 67.899803 1877.338745 69.853554 2066.915527 92.552116 15528.828125 105.069809 2857.530762 106.683952 2336.343994 112.075722 10621.760742 114.055054 5194.839355 114.091293 12697.979492 120.966507 15758.668945 130.086166 6460.919922 136.073303 5363.59668 148.096664 3820.316406 152.067795 4070.885986 156.101807 67426.859375 158.080704 10628.779297 164.929657 4521.887207 172.096527 13197.575195 178.083664 26211.482422 180.064621 2974.868164 190.107285 30972.375 196.057907 65569.570312 200.090973 2832.427246 212.088745 4054.175537 216.040268 4964.364258 218.102493 8156.628418 222.073166 19242.751953 234.050415 4306.364746 236.086685 7390.279297 240.083878 226608.765625 258.095032 5365.222656 276.025757 3394.658447 276.06015 5229.459961 278.039398 3903.051758 302.038025 2703.054199 320.051544 25661.941406 338.060883 36719.722656 END IONS BEGIN IONS TITLE=CCMSLIB00016356561 PEPMASS=374.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H20NO11P/c13-7(6-23-24(19,20)21)5-12-8(11(17)18)3-4-22-10(16)2-1-9(14)15/h7-8,12-13H,1-6H2,(H,14,15)(H,17,18)(H2,19,20,21)/t7?,8-/m0/s1 INCHIAUX=JSHCHBJJWPHZEP-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2713 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356561 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356561 SCANS=13534 52.25494 2042.082397 67.531616 2371.250244 74.826477 2144.013428 75.980057 2593.161133 86.060783 5299.865234 88.039749 7238.450195 92.24044 2580.67627 92.552307 18018.433594 94.065483 2724.885742 100.075943 5021.454102 101.023903 2703.264648 102.055313 3601.751953 112.07589 46409.207031 114.055222 33192.105469 128.070801 3264.141113 130.049988 5260.544434 130.086044 19028.886719 132.065552 7195.625977 140.07048 10587.308594 148.096649 2666.462402 158.067368 4855.36377 158.081039 124748.554688 176.091629 53593.085938 176.106293 3698.620361 192.041733 16242.606445 210.036697 1618.83313 210.052322 113494.484375 232.082016 13341.857422 234.002914 2598.088379 238.047318 3362.228271 255.310287 2721.545898 256.057953 10316.476562 258.097748 3847.483398 274.067902 13889.799805 276.08371 2474.458252 276.1073 166399.484375 346.05011 3236.463135 356.072906 12076.364258 374.084137 114822.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016356562 PEPMASS=396.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(=O)OCC[C@H](NCC(O)COP(=O)(O)O)C(=O)O INCHI=InChI=1S/C11H20NO11P/c13-7(6-23-24(19,20)21)5-12-8(11(17)18)3-4-22-10(16)2-1-9(14)15/h7-8,12-13H,1-6H2,(H,14,15)(H,17,18)(H2,19,20,21)/t7?,8-/m0/s1 INCHIAUX=JSHCHBJJWPHZEP-MQWKRIRWSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:2681 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356562 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356562 SCANS=13535 54.564991 2253.334961 75.04805 1894.053955 92.552063 4057.973389 93.610924 1948.646729 114.091637 5455.912109 120.966217 8706.570312 121.240013 2330.528076 138.338669 2871.933838 141.01564 9333.423828 152.068054 19986.03125 153.344971 2311.601074 158.081223 12335.856445 168.825211 2476.581055 176.007278 3324.668701 180.063263 24191.222656 182.553635 2516.439453 194.018707 7971.091797 197.042404 12917.796875 198.073761 14071.225586 206.017044 2629.215576 232.033859 8530.03125 270.095276 4167.534668 276.106598 2883.823242 278.039642 7649.98291 282.643158 2764.814941 296.048279 8396.874023 298.089233 96729.507812 298.122955 4357.553223 316.099823 21318.873047 378.05545 20027.21875 396.066101 141748.234375 404.132629 2738.807861 END IONS BEGIN IONS TITLE=CCMSLIB00016356563 PEPMASS=276.099 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1ccccc1 INCHI=InChI=1S/C11H18NO5P/c13-11(9-17-18(14,15)16)8-12-7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H2,14,15,16) INCHIAUX=DFRZEFPHWRGLLN-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356563 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356563 SCANS=13536 74.060562 210220.9375 84.198624 112064.140625 86.060562 502490.625 92.550293 895152.4375 103.05471 149052.5625 105.070229 13366038.0 105.076027 211493.25 105.080528 187762.0 117.06971 169879.859375 121.80069 139744.671875 131.085419 331582.84375 134.085907 241568.71875 134.096436 8895766.0 134.104034 147699.984375 143.085785 197137.375 160.111893 1498573.25 178.122498 61125484.0 178.154495 403721.96875 203.48056 119487.507812 258.08844 849638.5 276.099335 24092692.0 277.479004 127818.28125 END IONS BEGIN IONS TITLE=CCMSLIB00016356564 PEPMASS=298.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1ccccc1 INCHI=InChI=1S/C11H18NO5P/c13-11(9-17-18(14,15)16)8-12-7-6-10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H2,14,15,16) INCHIAUX=DFRZEFPHWRGLLN-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356564 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356564 SCANS=13537 52.20887 41223.628906 67.704453 47450.636719 77.247948 55621.757812 84.714447 49001.046875 92.553337 178161.546875 102.611816 54087.085938 105.070122 632400.9375 120.966209 1199288.375 123.684509 52334.109375 134.096161 239213.90625 178.122467 6597206.5 196.132721 82394.875 200.104446 4579712.5 218.115173 155352.21875 256.259918 61038.410156 280.071381 201245.34375 298.047058 109107.765625 298.081116 2520890.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356565 PEPMASS=280.025 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCS(=O)(=O)O INCHI=InChI=1S/C5H14NO8PS/c7-5(4-14-15(8,9)10)3-6-1-2-16(11,12)13/h5-7H,1-4H2,(H2,8,9,10)(H,11,12,13) INCHIAUX=NSPOWLMVJOQLES-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:3047 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356565 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356565 SCANS=13538 56.050461 29630.177734 63.40942 8163.673828 66.444359 8291.511719 66.701263 7725.791992 69.450043 8850.790039 70.065964 16274.342773 82.065941 18164.148438 83.073288 10303.167969 86.060638 69243.703125 89.121384 9853.770508 90.221992 9360.191406 92.54982 53402.210938 98.984627 23616.236328 100.07621 57391.691406 108.01181 89481.726562 108.995979 65429.207031 120.011559 357337.65625 126.022163 27084.849609 134.026978 21375.521484 136.006104 33412.210938 137.738113 8884.125 138.021881 1945437.125 152.037582 166054.859375 155.010376 17742.556641 163.604218 9959.818359 164.037277 451226.0 180.856339 11317.516602 182.01442 86002.226562 182.021561 43172.519531 182.048065 10987485.0 182.074921 52163.441406 182.08168 74646.1875 182.09108 24532.181641 185.275864 9837.411133 193.552917 10235.374023 200.058304 12658.094727 234.079483 14101.764648 255.193787 10301.767578 262.014069 197595.046875 280.02478 2186209.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356566 PEPMASS=297.051 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=GNPS-ALKYLAMINES-LIBRARY NAME=Taurine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCS(=O)(=O)O INCHI=InChI=1S/C5H14NO8PS/c7-5(4-14-15(8,9)10)3-6-1-2-16(11,12)13/h5-7H,1-4H2,(H2,8,9,10)(H,11,12,13) INCHIAUX=NSPOWLMVJOQLES-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:3067 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356566 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356566 SCANS=13539 76.851791 1935.976318 78.189003 2164.942627 81.312668 2067.134277 94.618721 1927.265991 107.659187 1967.376953 125.75428 1760.360474 134.104568 1855.271362 137.059814 2511.790039 138.0215 3844.773926 146.624161 1956.78418 155.036438 3664.749512 161.095383 1872.424683 164.03833 2073.181641 182.048035 39063.324219 197.066544 4432.975586 199.062653 23138.773438 279.030426 4668.481934 280.024597 28382.773438 297.043091 4805.73877 297.145844 4936.936035 END IONS BEGIN IONS TITLE=CCMSLIB00016356567 PEPMASS=315.11 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H19N2O5P/c16-11(9-20-21(17,18)19)8-14-6-5-10-7-15-13-4-2-1-3-12(10)13/h1-4,7,11,14-16H,5-6,8-9H2,(H2,17,18,19) INCHIAUX=DEJMTOMWUPZISB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1526 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356567 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356567 SCANS=13540 63.376419 13692.030273 67.39473 13079.710938 73.760178 12546.038086 74.060577 26443.447266 80.471367 13144.825195 86.060593 745128.6875 86.065842 35118.347656 89.186462 14222.652344 92.439743 14578.801758 92.552078 77983.125 117.070457 16651.138672 118.065018 24615.064453 132.080856 100278.195312 143.950394 14980.041992 144.057999 20418.425781 144.080688 5507843.0 148.034393 48411.757812 158.095383 15164.860352 172.036758 111798.609375 176.100922 17569.976562 184.036774 1787511.625 198.052032 25939.910156 213.995621 17345.185547 217.133286 283027.1875 297.301208 14843.90918 315.109802 1505671.625 315.147369 42021.558594 END IONS BEGIN IONS TITLE=CCMSLIB00016356568 PEPMASS=337.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Glyceraldehyde-3-phosphate (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=P(O)(O)OCC(O)CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C13H19N2O5P/c16-11(9-20-21(17,18)19)8-14-6-5-10-7-15-13-4-2-1-3-12(10)13/h1-4,7,11,14-16H,5-6,8-9H2,(H2,17,18,19) INCHIAUX=DEJMTOMWUPZISB-UHFFFAOYSA-N PUBMED=Glyceraldehyde-3-phosphate_Amine_Batch2_P7_B9.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356568 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356568 SCANS=13541 51.409611 11053.837891 61.668991 13449.569336 63.525269 12625.884766 63.65139 12438.71582 86.060593 764743.75 86.065819 37440.082031 90.604424 14971.552734 92.550163 55125.0625 92.555908 30431.445312 104.070511 16507.025391 107.754784 13725.674805 120.966263 283750.8125 121.41468 14465.183594 144.080734 1355280.75 144.08934 26123.0 148.034424 226097.921875 149.03804 38773.21875 176.008377 37153.507812 181.895142 18395.021484 188.008804 41726.183594 194.018875 75866.390625 195.089767 40998.105469 200.10379 22521.21875 206.01889 127087.335938 206.135452 21423.951172 217.133301 1295568.125 228.119492 16632.595703 228.739563 16110.629883 235.144394 52638.269531 239.115112 3460793.5 257.125671 149439.59375 298.081818 52646.277344 299.082672 16258.342773 308.082092 44475.167969 319.08139 275927.84375 337.091797 1969133.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356569 PEPMASS=306.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Hydroxyanthranilic acid_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1c(O)cccc1C(=O)O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-14-19-17-15(18(21)22)12-11-13-16(17)20/h9-13,19-20H,2-8,14H2,1H3,(H,21,22)/b10-9+ INCHIAUX=PHQSFVVYUORHRR-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:364 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356569 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356569 SCANS=13542 55.030472 29841.705078 55.055229 288457.59375 57.070999 54690.996094 57.708542 29778.648438 59.163231 25657.298828 66.124786 26292.728516 67.030296 43548.167969 67.055344 29699.640625 69.070641 507442.0 70.897789 31159.134766 71.086609 93696.046875 76.556137 168247.5 82.428993 29902.216797 83.086113 802913.375 92.550911 49716.257812 94.041054 49000.578125 97.101578 1090928.125 108.044777 34381.175781 109.052887 30798.095703 111.117233 204411.546875 119.034981 193446.953125 121.051697 122840.351562 122.989983 35455.648438 135.044006 145351.171875 136.0168 122682.320312 136.023178 101141.90625 136.028778 172711.0 136.039825 6552412.0 136.051712 705059.3125 136.061676 65122108.0 136.073563 269459.5 136.102539 66041.789062 137.046005 208005.796875 147.066849 37501.96875 148.039017 46006.601562 148.062424 32383.958984 154.038055 37413.382812 154.049713 2813714.25 162.079315 60160.628906 166.050583 37045.351562 172.206146 66676.484375 188.111465 40411.5625 259.191986 67142.679688 260.236664 82732.84375 262.19281 46077.925781 277.202087 374178.71875 288.193848 105593.507812 288.219604 267739.78125 289.202881 88192.882812 306.073853 59677.128906 306.114716 84139.835938 306.133423 169260.828125 306.155548 504187.21875 306.170288 440300.46875 306.228424 71411688.0 306.286072 208432.53125 306.302094 482078.40625 306.322815 165619.109375 306.363739 70086.851562 END IONS BEGIN IONS TITLE=CCMSLIB00016356570 PEPMASS=288.218 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=GNPS-ALKYLAMINES-LIBRARY NAME=Adenine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1ncnc2nc[nH]c12 INCHI=InChI=1S/C16H25N5/c1-2-3-4-5-6-7-8-9-10-11-17-15-14-16(19-12-18-14)21-13-20-15/h9-10,12-13H,2-8,11H2,1H3,(H2,17,18,19,20,21)/b10-9+ INCHIAUX=WHCMGSTWANORQN-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356570 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356570 SCANS=13543 54.502239 2316.738525 55.0555 4963.782227 69.070633 7007.652832 72.052933 17514.332031 75.797058 3021.212158 78.837151 2580.31958 79.454613 2865.768311 83.086014 9880.043945 86.060463 3021.369385 87.04438 3784.142334 92.55069 11817.041992 95.085999 3530.405518 97.101517 6837.407715 98.060509 24229.380859 109.101143 3996.014404 109.286613 2614.327148 110.096046 3132.256348 115.067574 4958.861816 115.086807 5142.481934 116.070847 45348.117188 116.090088 3814.629639 122.060066 3213.245361 122.071716 3235.080811 123.067368 4009.766357 124.087044 14618.427734 125.09024 8190.39502 129.318726 2906.042236 135.116608 6909.213867 136.061661 117557.523438 148.05275 4960.168457 148.061569 209412.5 149.069962 5230.56543 150.090988 4536.580078 174.078247 4029.591309 174.746384 2914.59082 175.08609 4531.419434 180.1745 5527.444824 188.09343 4896.27832 218.153549 10750.496094 224.164215 6003.769043 242.194534 3846.959717 243.206207 5594.461914 256.131348 3378.182617 256.189392 16024.129883 256.224426 25556.339844 256.243317 3471.371094 270.147583 4155.190918 270.188202 3510.159668 288.080109 3550.648926 288.092651 3097.012451 288.111755 27037.480469 288.130432 13299.953125 288.153168 40334.378906 288.164886 68993.203125 288.217926 8038581.5 288.272858 23357.755859 288.285217 43408.34375 298.549255 3381.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016356571 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1ccc(O)cc1 INCHI=InChI=1S/C17H27NO/c1-2-3-4-5-6-7-8-9-10-15-18-16-11-13-17(19)14-12-16/h9-14,18-19H,2-8,15H2,1H3/b10-9+ INCHIAUX=SYHFYPZYYNRJFA-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:4725 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356571 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356571 SCANS=13544 54.837139 1841.66394 55.055099 12908.277344 60.801682 1853.641357 63.169601 1765.599731 64.157188 2066.049072 65.553421 2052.823486 69.070633 18574.224609 77.873154 1926.081055 83.08609 30883.123047 83.598427 2002.394287 95.085938 2622.617432 97.101639 19660.384766 108.044762 5138.662109 109.052429 6470.342773 109.101219 4453.350098 110.060349 17276.414062 122.060158 20617.148438 123.067947 84367.8125 124.06649 3020.288574 124.075699 77152.265625 135.116638 2988.338135 136.075546 194042.671875 137.079132 6765.572754 150.091415 3160.479736 153.127029 2337.625244 159.155716 2390.505859 186.15123 2172.808594 188.106873 3809.356445 192.533325 2297.469727 223.624893 2597.753174 244.169312 10155.706055 262.182526 28542.058594 262.216095 668966.1875 262.273682 4165.310547 END IONS BEGIN IONS TITLE=CCMSLIB00016356572 PEPMASS=262.216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aminophenol_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1ccc(O)cc1 INCHI=InChI=1S/C17H27NO/c1-2-3-4-5-6-7-8-9-10-15-18-16-11-13-17(19)14-12-16/h9-14,18-19H,2-8,15H2,1H3/b10-9+ INCHIAUX=SYHFYPZYYNRJFA-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:262 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356572 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356572 SCANS=13545 51.5457 2472.463623 55.055099 53529.496094 57.070641 10806.328125 60.743149 2660.69043 65.552979 7315.508301 69.070618 100922.421875 70.982262 2914.341553 71.086037 10272.397461 78.168869 2987.172119 81.070343 5013.01709 83.086098 160184.0 83.090446 2499.280518 88.076134 9488.15918 88.629478 3063.441162 89.079613 8526.387695 92.551758 6084.898926 94.337959 2933.155518 95.049927 7136.141113 95.085968 5909.608398 97.095329 7004.638672 97.10157 105381.890625 98.426163 3421.09082 108.044739 13321.308594 109.052467 25686.234375 109.064659 4275.98291 110.060318 46169.472656 111.117157 4369.329102 113.138741 3335.974121 121.052116 3507.590088 122.06012 294234.8125 123.067909 261823.9375 123.080978 4798.938965 124.066338 8435.625 124.075722 350906.5 125.411263 3529.12085 136.075546 626417.9375 137.078827 11517.03125 138.091034 13895.525391 144.174515 8120.695801 147.080154 5122.288574 148.075562 10236.301758 149.08284 6625.96582 150.091431 19123.507812 162.091339 7707.768555 163.094681 6634.569336 192.10231 12168.75 206.117783 4733.26709 230.238434 9905.573242 232.160843 9367.198242 246.180466 6715.680176 247.183365 51955.414062 262.141235 11862.90332 262.157318 21519.347656 262.171417 18621.980469 262.18512 36402.449219 262.216095 4303672.0 262.262451 60280.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016356573 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1ccc(OC)cc1 INCHI=InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-16-19-17-12-14-18(20-2)15-13-17/h10-15,19H,3-9,16H2,1-2H3/b11-10+ INCHIAUX=VYIZBMKXRDITIY-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:318 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356573 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356573 SCANS=13546 52.439571 9033.354492 55.729561 9077.083984 57.07148 11669.737305 61.041962 15516.155273 64.863724 11249.384766 69.052261 9556.570312 69.057487 36844.304688 69.071442 22346.095703 73.066162 10096.302734 79.055168 14077.532227 81.07103 13077.029297 83.086731 29947.921875 84.216522 10333.019531 85.485733 10274.99707 92.550873 53256.59375 93.070503 75798.742188 94.066254 50685.363281 95.050423 14866.412109 95.086456 15032.595703 97.102127 23217.544922 99.342751 12804.967773 107.050087 15572.959961 107.085762 173154.234375 108.081207 16616.548828 109.064796 60616.121094 109.101959 43534.085938 110.06028 489816.34375 122.042267 49234.539062 122.052193 65716.070312 122.060097 5036435.5 123.068542 22799.207031 124.075684 116353.640625 130.426651 13151.134766 133.064896 135508.25 134.06012 119834.601562 135.105957 29838.761719 135.116699 1388702.25 136.064453 21387.441406 136.067352 27210.554688 136.075531 2072730.25 137.083298 77413.78125 138.090775 21221.0 146.05986 22358.476562 147.080322 92173.429688 148.0755 804943.875 150.091171 162408.25 160.075058 100789.351562 161.07814 40320.222656 161.096344 12029.067383 162.091003 425188.875 163.093918 40564.710938 164.1073 16060.144531 167.143112 14514.566406 168.755264 12854.401367 173.082932 111666.304688 174.09079 18377.349609 175.097809 16223.661133 176.10585 23000.851562 178.121353 39559.753906 188.10675 5482089.0 188.123795 97084.382812 188.132538 112365.414062 192.136215 32634.410156 202.120117 19576.679688 204.137985 90004.421875 205.141281 256486.15625 229.13887 39753.113281 244.138397 64691.667969 244.16922 5688813.5 244.193054 239225.75 244.204651 157944.15625 244.218567 53482.082031 244.234848 23213.005859 246.148026 18864.214844 246.177887 13736.799805 248.199051 25370.910156 258.183838 79526.460938 259.203339 20905.166016 261.167633 151942.84375 261.204102 294496.625 276.191162 3982915.75 276.226685 14718713.0 276.258789 953390.125 276.273346 509373.3125 276.291382 150610.90625 276.309143 83944.09375 276.345917 25469.974609 END IONS BEGIN IONS TITLE=CCMSLIB00016356574 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=GNPS-ALKYLAMINES-LIBRARY NAME=anisidine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1ccc(OC)cc1 INCHI=InChI=1S/C18H29NO/c1-3-4-5-6-7-8-9-10-11-16-19-17-12-14-18(20-2)15-13-17/h10-15,19H,3-9,16H2,1-2H3/b11-10+ INCHIAUX=VYIZBMKXRDITIY-ZHACJKMWSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:4721 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356574 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356574 SCANS=13547 51.023998 2499.576172 53.4645 2275.720215 55.055031 2866.965088 58.02816 2554.118164 66.083031 2670.098145 67.196487 2677.593018 68.74559 2872.74707 69.056633 6704.758789 69.070679 8505.541016 72.769279 2497.065674 81.070183 3494.998535 83.08593 12354.041992 83.325203 2942.802734 92.552597 9422.161133 93.070396 24156.654297 94.065567 40700.695312 94.070992 5223.192871 95.049507 5939.021484 95.085899 6432.197754 97.101463 5575.282715 107.049232 6520.021973 107.085777 46443.648438 109.101624 8731.00293 110.06028 143712.484375 122.036331 11165.292969 122.041519 21938.326172 122.045853 17284.283203 122.060097 3280737.5 122.074852 18083.671875 122.078453 24815.445312 122.088562 5042.251953 122.095306 5856.23584 123.068207 10914.865234 124.075203 19472.833984 133.064621 29020.847656 135.116669 454504.28125 136.07547 49838.519531 137.083359 163108.625 137.092377 4373.290039 138.091263 29716.289062 147.080215 13232.166992 150.091202 72338.734375 151.094498 3588.582031 153.126892 3815.942871 161.095428 14140.120117 164.106873 10779.797852 167.142929 7114.753418 175.111298 9474.141602 176.107132 5383.344727 178.121872 32287.398438 188.108276 3444.040283 189.127609 9654.18457 190.121292 3700.912842 192.138412 18542.740234 193.453323 2915.881592 203.143402 8647.504883 204.138504 8542.095703 205.141586 16130.6875 206.154007 16547.806641 217.156174 3730.040527 220.169022 4389.35791 241.193893 3192.885986 244.169174 13416.451172 258.148926 5057.104004 258.184113 5616.916504 259.204254 14835.825195 261.208862 16612.871094 276.167542 24353.357422 276.181732 10668.362305 276.231659 3131238.25 276.281952 17244.173828 276.294312 22966.957031 276.311829 6996.910645 END IONS BEGIN IONS TITLE=CCMSLIB00016356575 PEPMASS=304.213 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1nc2[nH]cnc2c(=O)[nH]1 INCHI=InChI=1S/C16H25N5O/c1-2-3-4-5-6-7-8-9-10-11-17-16-20-14-13(15(22)21-16)18-12-19-14/h9-10,12H,2-8,11H2,1H3,(H3,17,18,19,20,21,22)/b10-9+ INCHIAUX=KCLLHZPGPIKOSL-MDZDMXLPSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356575 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356575 SCANS=13548 55.055161 6215.250488 60.185471 4520.863281 60.840759 4778.12793 65.045624 11096.15625 67.054863 18928.785156 69.070572 25210.511719 76.051697 10138.298828 81.070503 22662.794922 83.086243 20549.929688 87.092102 8262.837891 95.086037 31531.941406 97.101486 20927.216797 99.026649 8583.253906 99.044113 5331.204102 101.071411 36465.378906 102.074692 17797.722656 104.305939 5539.117188 109.10144 11735.53125 113.071312 18413.851562 114.07444 11178.825195 116.070847 18155.064453 119.036034 10916.321289 120.065422 7030.907715 122.060028 17987.591797 128.070862 26148.222656 131.081284 8513.705078 132.06546 83404.890625 135.044464 25706.177734 135.115829 6141.512695 136.061615 2468413.75 136.083267 17248.867188 136.266327 6529.811523 137.133209 8048.276855 140.07016 14318.693359 140.080612 5586.727539 146.15387 8857.738281 147.029449 24835.544922 148.04924 11111.806641 148.052704 7892.407715 148.061539 449572.3125 150.091278 20909.007812 152.070419 20499.78125 157.096939 177879.234375 160.063187 13830.664062 160.07901 14335.885742 162.05484 17260.882812 162.07756 9895.931641 164.05632 7064.39209 168.065704 13244.344727 172.205994 11564.231445 174.055008 54384.636719 192.10199 14451.641602 212.164688 8784.457031 212.227692 7402.70752 229.254745 16430.390625 244.2556 9357.204102 246.115417 101777.890625 254.209183 7577.897949 255.232788 11164.763672 259.273254 17611.466797 260.129181 38228.339844 260.142548 35438.371094 260.165253 86736.882812 260.186493 5588864.0 260.244171 29271.625 260.259674 7875.645508 260.277527 23804.634766 261.279938 108500.78125 272.219635 28299.421875 286.178436 24142.347656 286.206055 33051.527344 287.259521 53452.300781 303.105469 6207.973633 304.119049 18516.800781 304.139984 36461.546875 304.212708 4929166.5 304.284119 222034.328125 308.397736 6615.161621 END IONS BEGIN IONS TITLE=CCMSLIB00016356576 PEPMASS=436.255 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=GNPS-ALKYLAMINES-LIBRARY NAME=Guanosine_trans-2-Undecenal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 INCHI=InChI=1S/C21H33N5O5/c1-2-3-4-5-6-7-8-9-10-11-22-21-24-18-15(19(30)25-21)23-13-26(18)20-17(29)16(28)14(12-27)31-20/h9-10,13-14,16-17,20,27-29H,2-8,11-12H2,1H3,(H2,22,24,25,30)/b10-9+/t14-,16-,17-,20-/m1/s1 INCHIAUX=VMYDNIGINUOQFZ-FWYWMQQJSA-N PUBMED=trans-2-Undecenal_Amine_batch4_P4_B7.mzML:scan:483 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356576 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356576 SCANS=13549 55.990021 2731.207275 62.00951 2215.591553 66.240211 2697.239258 74.489319 2090.765381 80.285477 2455.017822 87.138229 2388.968506 92.548683 4760.224609 92.553886 5850.601562 93.78019 2365.552979 99.044083 3605.199951 105.101501 2490.889893 115.746468 2639.200684 117.054764 8921.115234 122.071083 3100.407227 124.086647 7771.047852 136.0616 3251.318848 150.093964 6777.545898 152.056549 98352.25 160.078903 5341.568848 164.056625 13424.553711 190.072083 50333.992188 260.186493 7477.81543 269.143066 20670.164062 270.146057 4369.422852 276.181488 489191.46875 288.214111 2968.462891 300.230682 5132.418457 302.197021 46898.816406 304.212494 20194.0 320.20752 880184.5 332.258179 28373.121094 353.794769 3195.571289 361.298431 3613.088623 393.330048 12572.459961 403.341614 5015.523438 436.253204 4537.926758 436.331757 10442.389648 END IONS BEGIN IONS TITLE=CCMSLIB00016356577 PEPMASS=262.156 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCP(=O)(O)O INCHI=InChI=1S/C12H24NO3P/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h6-9,13H,2-5,10-12H2,1H3,(H2,14,15,16)/b7-6?,9-8+ INCHIAUX=XDUAKEGFLJIDAR-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:1338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356577 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356577 SCANS=13550 53.16293 8044.453613 55.055099 15510.269531 55.90041 7466.230957 56.253559 7844.453613 56.257511 8760.142578 65.039307 23471.265625 67.055 1254326.5 67.057838 18939.919922 69.07061 53958.269531 72.045036 14607.841797 75.608727 9040.207031 79.055008 37415.320312 80.974541 15204.679688 81.070488 1418650.875 83.060997 12634.321289 83.085991 29823.207031 91.054733 18395.298828 92.553749 11942.176758 93.070297 12306.043945 95.085968 1639668.5 97.005348 38527.332031 98.984367 18297.136719 105.070137 60544.210938 106.073929 11136.319336 108.021347 21081.595703 109.005188 451962.09375 109.012871 17772.111328 109.101486 10995.740234 112.087013 13780.441406 118.050003 102754.039062 119.053322 45263.152344 124.086662 35127.976562 126.012428 40996.992188 126.031509 6843652.5 126.046333 37824.546875 126.050819 46167.554688 126.102409 112189.335938 131.070145 22868.205078 137.13237 594052.0625 138.031189 59863.027344 140.143021 65708.03125 141.146652 150277.90625 160.058823 15207.291016 160.071503 199141.5 161.075363 160632.90625 187.151779 48145.988281 203.146194 11187.584961 204.08226 16407.310547 216.122498 10420.303711 244.181046 9855.777344 244.204849 24054.052734 262.127258 46324.382812 262.155609 51869.25 262.193115 203527.953125 262.223999 155678.328125 262.250763 152013.359375 END IONS BEGIN IONS TITLE=CCMSLIB00016356578 PEPMASS=284.138 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-aminoethylphosphonic_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCP(=O)(O)O INCHI=InChI=1S/C12H24NO3P/c1-2-3-4-5-6-7-8-9-10-13-11-12-17(14,15)16/h6-9,13H,2-5,10-12H2,1H3,(H2,14,15,16)/b7-6?,9-8+ INCHIAUX=XDUAKEGFLJIDAR-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:1348 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356578 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356578 SCANS=13551 52.730671 2990.416992 55.055149 5833.376465 55.335541 3659.926025 57.070709 5652.415039 58.21661 3464.001221 61.475529 3478.14917 62.447281 3445.69458 63.86348 3709.711914 65.039398 9037.422852 67.054993 377864.34375 67.058029 5254.328613 69.070587 26252.933594 69.689751 3435.679932 70.065941 5923.428711 71.049828 46504.796875 71.057121 7370.673828 71.086273 6832.173828 72.752029 3474.243408 79.054733 8675.507812 81.07048 470936.5 83.060959 195698.59375 83.086037 19224.025391 84.081413 10228.131836 85.065239 8945.116211 85.101791 10721.083984 88.039787 10442.220703 92.55069 4894.210938 95.055817 2536.238037 95.060806 171288.046875 95.066833 7414.006836 95.085953 562793.1875 96.064034 4805.338379 96.081253 4070.77002 97.143463 3649.057617 99.08065 7063.569824 100.076019 7787.66748 101.97184 11726.495117 102.091888 28311.75 102.445297 3630.006592 105.070442 6693.696289 109.101334 11056.287109 112.074837 8344.485352 112.077721 5700.48291 112.087143 403837.28125 112.098602 5979.888184 113.096298 13069.560547 114.091202 8920.018555 114.102707 14658.494141 116.298912 3347.554688 117.069962 28509.521484 117.186577 3516.666016 121.064934 18471.517578 124.087013 146165.0 130.002777 103878.757812 130.086166 58985.839844 130.986649 5206.01709 135.116699 4697.640625 137.132355 204772.234375 137.143143 7784.326172 141.466507 3609.237549 145.997665 5333.691895 146.080856 7885.359375 148.01326 750770.9375 148.033035 12917.125977 148.096634 291973.03125 150.05191 5126.376953 150.091324 8172.104004 152.143082 6981.158203 153.127457 22369.154297 154.15889 74820.101562 155.142776 182719.328125 160.013855 6141.277344 164.118271 31051.871094 166.023666 6820.558105 166.146164 6993.416992 166.159012 99214.210938 171.137512 33937.480469 174.126511 5772.021484 184.169586 75913.320312 184.185028 2800.84082 188.11731 6432.796875 189.039413 4834.87207 190.15892 7469.389648 190.180038 10778.255859 198.110855 3856.019775 202.179977 145775.421875 207.192566 6619.468262 220.132706 32609.111328 220.17984 10611.905273 234.196396 13312.109375 238.253876 5074.262695 240.195602 9547.366211 240.21875 4682.603027 246.19519 12723.130859 248.211868 355181.09375 248.238708 6946.878906 252.160294 6424.538086 266.126953 12437.371094 266.221313 35940.105469 266.244293 6617.868164 284.091675 7734.505859 284.138031 222707.578125 284.166443 40131.800781 284.232788 4635450.5 284.28598 17848.162109 284.29776 26967.177734 284.321991 11948.708008 284.333221 14939.098633 END IONS BEGIN IONS TITLE=CCMSLIB00016356579 PEPMASS=288.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-12-15-19-17(18(20)21)16-13-10-9-11-14-16/h6-14,17,19H,2-5,15H2,1H3,(H,20,21)/b7-6?,12-8+ INCHIAUX=BWGBRQLCLYZGKQ-RJCKXXPUSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356579 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356579 SCANS=13552 55.054722 76395.921875 56.277382 18203.46875 56.50737 18867.330078 57.07024 22757.523438 65.039124 91167.257812 67.054962 5290310.5 67.058311 102976.210938 67.060448 88956.078125 69.070549 289563.34375 70.065857 26156.857422 77.323853 18938.572266 79.054787 195242.171875 80.60788 21021.4375 81.066994 98189.460938 81.07045 5286275.5 83.086067 225911.265625 86.060738 23923.894531 87.044609 132321.828125 92.550034 21023.466797 93.070541 90285.195312 95.076683 120241.460938 95.07975 88249.914062 95.08593 6286908.5 96.175438 18368.783203 97.101883 46040.414062 98.060341 183735.0625 101.059937 25194.775391 105.07019 152698.421875 106.065437 263941.75 107.049408 117247.851562 109.102226 65932.023438 116.070793 292856.03125 125.637787 19627.179688 126.120499 30866.785156 126.129128 83053.703125 130.087769 20713.265625 131.284958 21016.201172 132.066589 33987.898438 134.096359 110219.984375 135.029541 75659.53125 135.034592 160572.59375 135.045715 2475513.0 135.118256 41646.148438 137.117142 45836.820312 137.122726 122506.3125 137.134171 1770028.25 146.027786 23569.708984 146.062393 63268.960938 151.063675 42991.941406 152.053406 71161.945312 152.059372 197231.234375 152.072861 2195603.25 152.086609 52945.21875 152.14563 96550.179688 153.129623 34736.226562 156.104263 30067.744141 161.06131 30287.957031 164.073654 77094.625 167.073318 86166.515625 170.156326 35947.355469 173.061844 31740.449219 175.077896 27664.208984 176.057632 27975.705078 176.074036 250216.546875 182.120407 25422.398438 184.13681 22883.949219 184.172485 44815.632812 186.06311 27574.275391 186.098526 27230.669922 186.116302 286085.59375 201.094238 34140.066406 205.004822 22732.59375 208.17366 54634.132812 212.147049 45954.777344 212.169769 261348.359375 238.160645 44893.898438 238.186768 161931.765625 242.137695 44674.5 242.164276 268811.28125 242.218246 64431.472656 252.192917 37521.972656 252.220825 151172.578125 256.19577 41821.71875 256.233002 45720.101562 259.174194 31130.320312 270.161591 190786.765625 270.183472 96895.039062 270.214508 230659.1875 270.235229 83624.320312 271.175354 44562.867188 288.137939 142773.734375 288.172729 725879.9375 288.226532 1419543.125 288.260254 472932.78125 END IONS BEGIN IONS TITLE=CCMSLIB00016356580 PEPMASS=288.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-phenylglycine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(C(=O)O)c1ccccc1 INCHI=InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-12-15-19-17(18(20)21)16-13-10-9-11-14-16/h6-14,17,19H,2-5,15H2,1H3,(H,20,21)/b7-6?,12-8+ INCHIAUX=BWGBRQLCLYZGKQ-RJCKXXPUSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356580 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356580 SCANS=13553 55.055149 102939.09375 55.057709 15192.28418 64.637253 17209.785156 65.039368 73968.773438 67.047623 25832.496094 67.054993 5693479.5 69.070587 285807.03125 79.054817 195862.484375 81.07048 5401460.5 83.086128 101606.070312 84.431068 18428.6875 90.482407 19283.429688 92.549026 69462.03125 92.555351 37810.699219 93.070343 80606.046875 95.073349 38068.554688 95.08596 6404400.0 106.065407 300174.875 107.049454 154989.8125 109.10141 59481.652344 118.065483 55340.84375 126.127792 55316.796875 126.330719 22664.164062 135.043945 2793454.75 135.116302 21642.738281 137.132309 1963432.875 140.14328 26849.964844 146.05983 100855.640625 151.062988 21439.634766 152.070435 2265663.75 161.059662 73120.375 163.06308 32303.046875 164.070633 175188.203125 173.059204 81167.851562 175.075241 76619.09375 176.055695 42215.464844 176.070297 544463.375 187.074448 24586.068359 201.090469 96277.867188 240.883347 19052.826172 259.167847 98824.15625 270.150146 36445.355469 271.168243 97853.921875 284.501526 23215.873047 288.163879 50911.15625 288.194397 591578.4375 288.243408 31775.162109 END IONS BEGIN IONS TITLE=CCMSLIB00016356581 PEPMASS=363.191 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-nitro tyrosine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O INCHI=InChI=1S/C19H26N2O5/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-18(22)17(14-15)21(25)26/h6-11,14,16,20,22H,2-5,12-13H2,1H3,(H,23,24)/b7-6?,9-8+/t16-/m0/s1 INCHIAUX=DOGPXBRUZQUKKQ-RNGPOMDDSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:722 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356581 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356581 SCANS=13554 51.987968 10231.664062 52.8148 12671.087891 53.039539 12530.958008 55.055069 72020.09375 57.070782 15523.566406 65.039337 66436.054688 67.054962 3557735.0 69.070557 126193.984375 70.065964 18749.78125 72.081398 67091.460938 77.814903 13060.933594 79.054802 130245.171875 81.070457 3636148.5 83.08606 104422.867188 84.081497 26059.435547 85.07679 17193.041016 92.548073 21007.144531 92.553337 44388.003906 93.070259 45290.148438 95.08593 4201190.5 97.277 12903.835938 101.625267 15663.242188 109.101479 46456.382812 137.132263 1176943.625 137.143204 33803.160156 155.142136 17925.746094 168.028427 45011.78125 172.580765 14505.219727 174.091217 97055.835938 177.086548 17574.355469 178.092896 15717.80957 179.480179 16778.75 181.06044 861684.0625 184.169434 19529.673828 193.060089 16951.791016 202.179794 44742.769531 208.205414 122355.414062 210.039139 112356.664062 210.221222 296431.625 227.06575 577564.125 227.247025 34030.476562 278.172668 15005.293945 363.26413 97437.835938 363.372253 279229.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016356582 PEPMASS=327.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H30N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h7-12,16-17,22-23H,3-6,13-15H2,1-2H3/b8-7?,10-9+ INCHIAUX=ITGXSDDENFEZHN-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:334 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356582 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356582 SCANS=13555 55.054958 87735.679688 65.039413 122648.703125 67.054993 7498161.0 67.057831 73767.1875 69.070618 397132.125 75.700012 45299.734375 77.552834 68661.078125 79.054817 300267.375 81.070473 8761096.0 83.086121 231175.9375 93.070427 255206.890625 94.181259 59902.402344 95.085953 10682254.0 96.51709 43890.902344 102.121613 45615.523438 107.085808 77104.8125 109.101227 74886.820312 109.782227 44135.167969 137.132324 2688485.5 142.065628 48518.066406 143.073151 74620.085938 144.080826 95119.976562 144.114258 46660.242188 148.075439 87910.015625 155.072418 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IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=5-Methoxytryptamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1c[nH]c2ccc(OC)cc12 INCHI=InChI=1S/C21H30N2O/c1-3-4-5-6-7-8-9-10-14-22-15-13-18-17-23-21-12-11-19(24-2)16-20(18)21/h7-12,16-17,22-23H,3-6,13-15H2,1-2H3/b8-7?,10-9+ INCHIAUX=ITGXSDDENFEZHN-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:4810 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356584 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356584 SCANS=13557 63.736969 1910.926025 67.054939 16593.34375 81.070503 22879.273438 84.224098 2381.320068 92.553818 4433.458496 95.085861 25310.080078 125.466507 2062.486816 137.13208 7912.90625 140.683121 2095.308838 143.657303 2213.808594 144.11322 7880.733398 160.075363 8867.016602 162.09137 2720.08252 169.123337 2241.545166 174.091003 36980.246094 186.090652 4884.210938 198.090958 4281.808105 199.098434 11563.867188 200.10434 2445.154053 202.149658 2116.132324 203.118484 3946.63623 206.887558 5294.725586 212.10585 2935.630615 224.898026 16789.162109 225.895676 3219.104004 234.882004 6710.964844 252.892944 11427.668945 262.877045 24395.576172 268.225708 3064.598877 268.29895 3807.074219 280.887787 26319.146484 281.884033 3590.314941 284.199951 5206.522461 285.889771 2924.665527 291.194916 2530.234863 309.201538 2214.916504 310.215973 77638.976562 310.245697 1544.905396 327.077881 4116.678711 327.244781 4237.987793 327.276306 22852.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016356585 PEPMASS=267.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCCCNC(=N)N 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97.076393 187709.125 109.101479 14730.764648 114.081627 10783.888672 114.086456 24523.515625 114.102753 4070245.75 114.125069 11212.439453 114.12812 14051.9375 114.989906 7478.358887 131.118668 9616.661133 131.129044 618408.0625 137.121277 16617.646484 137.132294 973244.125 154.158875 35867.804688 155.161728 26818.6875 160.075775 34592.824219 164.117737 10468.02832 166.158661 15276.990234 167.162216 13655.428711 184.169525 26443.369141 185.172775 50037.742188 185.208878 17426.414062 196.180542 109370.070312 208.205673 1177996.125 212.710098 7788.839844 225.232193 15386.652344 249.174622 9809.235352 249.215317 205713.28125 250.226898 80115.375 267.225708 697769.1875 267.25351 6322906.0 267.314453 39468.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016356586 PEPMASS=267.254 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=GNPS-ALKYLAMINES-LIBRARY NAME=Agmatine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(=N)NCCCCN INCHI=InChI=1S/C15H30N4/c1-2-3-4-5-6-7-8-10-13-18-15(17)19-14-11-9-12-16/h6-8,10H,2-5,9,11-14,16H2,1H3,(H3,17,18,19)/b7-6?,10-8+ INCHIAUX=PTKBEJSFCAUUGW-NACQSJNXSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:1258 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356586 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356586 SCANS=13559 55.055161 16293.894531 59.358082 7223.038574 60.053371 10772.554688 60.05645 231436.28125 60.150471 5918.986328 63.325958 6197.414551 65.039429 12970.234375 66.812553 12341.230469 67.052032 24807.537109 67.05497 1159358.875 69.07058 55425.171875 70.06588 77191.671875 71.591873 7050.183594 72.081467 819837.25 79.055077 24688.386719 81.070457 1717252.125 83.060944 56187.179688 83.086212 30281.820312 84.06427 23770.451172 84.081413 9596.035156 89.107887 38982.292969 89.409447 6307.831055 92.550308 12506.644531 93.070396 9974.949219 95.061012 28764.4375 95.085938 2194010.75 96.064278 18437.451172 96.487427 7173.089844 97.076393 187709.125 109.101479 14730.764648 114.081627 10783.888672 114.086456 24523.515625 114.102753 4070245.75 114.125069 11212.439453 114.12812 14051.9375 114.989906 7478.358887 131.118668 9616.661133 131.129044 618408.0625 137.121277 16617.646484 137.132294 973244.125 154.158875 35867.804688 155.161728 26818.6875 160.075775 34592.824219 164.117737 10468.02832 166.158661 15276.990234 167.162216 13655.428711 184.169525 26443.369141 185.172775 50037.742188 185.208878 17426.414062 196.180542 109370.070312 208.205673 1177996.125 212.710098 7788.839844 225.232193 15386.652344 249.174622 9809.235352 249.215317 205713.28125 250.226898 80115.375 267.225708 697769.1875 267.25351 6322906.0 267.314453 39468.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016356587 PEPMASS=313.223 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A 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67.062279 13859.191406 69.070557 125193.375 70.065826 13277.407227 72.045067 123203.539062 72.081497 17336.287109 74.024384 13953.02832 74.060806 23963.507812 75.043762 9514.740234 76.051193 721672.6875 78.315613 8953.039062 79.054764 87126.546875 81.070473 3356456.5 81.083313 11807.25 82.073647 11632.010742 83.060997 65115.175781 83.086098 113923.921875 84.064339 23404.648438 84.081329 22879.082031 84.089447 32684.333984 88.68174 6233.949707 92.551979 51512.019531 93.070358 26104.494141 95.060913 188936.328125 95.07338 27338.751953 95.076263 17811.328125 95.085953 4126118.5 95.098488 30313.287109 96.058144 10294.734375 96.063972 78517.960938 96.089363 15452.338867 97.076317 27957.492188 102.055168 67357.882812 107.060722 26868.613281 108.064636 8804.277344 109.101593 34565.96875 110.071716 10392.56543 112.086998 47025.753906 113.090637 7791.733887 114.0662 45825.226562 114.094673 14826.507812 114.102722 333602.53125 115.111923 60001.625 116.070213 9107.964844 116.082359 19915.458984 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33341.835938 204.175827 7361.098145 208.20549 8206.473633 210.22081 15899.162109 248.211578 45532.949219 249.214935 382468.28125 249.254913 10606.634766 253.161636 7835.70752 254.211044 176561.84375 254.282791 38195.457031 271.163605 9634.946289 280.237152 32963.441406 281.176758 40241.386719 281.241058 440977.6875 296.231262 18365.650391 313.127014 9566.828125 313.189301 59836.816406 313.222961 937821.8125 313.265472 3876447.0 313.299652 40941.207031 313.363312 13153.407227 END IONS BEGIN IONS TITLE=CCMSLIB00016356588 PEPMASS=313.223 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=GNPS-ALKYLAMINES-LIBRARY NAME=Canavanine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(=N)NOCC[C@H](N)C(=O)O 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313.127014 9566.828125 313.189301 59836.816406 313.222961 937821.8125 313.265472 3876447.0 313.299652 40941.207031 313.363312 13153.407227 END IONS BEGIN IONS TITLE=CCMSLIB00016356589 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dopamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1ccc(O)c(O)c1 INCHI=InChI=1S/C18H27NO2/c1-2-3-4-5-6-7-8-9-13-19-14-12-16-10-11-17(20)18(21)15-16/h6-11,15,19-21H,2-5,12-14H2,1H3/b7-6?,9-8+ INCHIAUX=WVBXYILCBBQEJO-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:688 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356589 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356589 SCANS=13562 51.931511 1922.523315 53.03978 2491.552979 55.05505 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INCHIAUX=WVBXYILCBBQEJO-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:430 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356590 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356590 SCANS=13563 52.729359 2225.335449 55.055031 29329.300781 55.712639 2454.537354 57.07074 10636.030273 58.065731 2438.733154 60.595989 2278.861328 61.069759 2313.571289 65.039177 4210.833496 67.054993 259592.578125 67.057961 2492.897217 67.06028 4131.932617 69.070618 40766.035156 71.086021 3531.660156 73.065353 4298.53125 77.039886 2483.718018 79.054764 17383.283203 81.070473 325470.59375 83.08609 129741.078125 85.065262 11551.532227 91.054688 8128.148926 93.070068 2720.052002 95.060806 11541.015625 95.085953 391289.0625 97.10157 45255.847656 105.070183 336633.875 106.065376 9045.291992 107.049469 22512.039062 108.933189 2809.247559 109.101196 7036.603516 115.111687 14162.47168 116.070717 2855.130127 117.070129 23810.367188 118.065483 10210.785156 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290.25061 164181.125 290.285217 5836.690918 END IONS BEGIN IONS TITLE=CCMSLIB00016356591 PEPMASS=240.195 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=GNPS-ALKYLAMINES-LIBRARY NAME=GABA_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCCC(=O)O INCHI=InChI=1S/C14H25NO2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14(16)17/h6-9,15H,2-5,10-13H2,1H3,(H,16,17)/b7-6?,9-8+ INCHIAUX=VUVXJOLUCGJLHD-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356591 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356591 SCANS=13564 55.055092 348599.09375 57.070679 90355.648438 65.039223 297948.625 67.04081 87961.179688 67.047592 101993.039062 67.054962 25790770.0 67.062317 153185.46875 69.070587 1223168.0 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INCHIAUX=VUVXJOLUCGJLHD-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:612 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356592 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356592 SCANS=13565 53.03957 7564.493164 55.055069 38684.230469 57.070721 12139.828125 62.33493 3283.080811 65.039352 55523.878906 66.046883 4926.040527 67.055 2741560.5 67.057861 38748.417969 67.0625 20568.777344 69.034271 7007.535645 69.070587 143104.53125 70.065941 6079.238281 71.086243 5453.447754 77.039009 6672.18457 79.054764 62568.515625 81.054962 7075.661133 81.060509 22176.074219 81.062508 14787.12793 81.070488 3428155.25 81.078377 24008.382812 81.080421 28785.632812 81.08316 9161.666016 81.091393 5487.032715 83.086082 89340.914062 85.798317 3540.102539 86.055267 5948.033691 86.060577 128119.125 87.044594 280637.03125 91.054893 4165.402832 92.552879 15613.780273 93.070312 31969.375 95.073288 29315.923828 95.075851 19205.171875 95.085968 4222382.0 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ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C15H25N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h6-9,13-14,16H,2-5,10-12H2,1H3,(H,17,18)/b7-6?,9-8+ INCHIAUX=KKWSLHSHCGAIBT-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356593 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356593 SCANS=13566 53.53606 20614.160156 55.05513 45476.894531 56.141731 27111.869141 65.03923 46132.820312 67.055008 3341914.75 67.057854 39740.953125 69.070557 144605.46875 78.344147 22487.248047 79.054817 117537.695312 81.070511 4552853.5 83.061073 130236.8125 83.086021 73922.828125 92.551819 185255.21875 93.070358 35687.460938 95.06086 1498055.5 95.085983 5573728.5 110.071457 368141.53125 112.087181 9036139.0 112.103081 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USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356594 SCANS=13567 52.945648 42487.875 55.05513 92926.1875 57.22543 42945.59375 61.686279 39669.65625 65.0392 78274.179688 67.054977 5891333.5 67.057854 69095.085938 69.07058 356935.71875 79.054817 83007.3125 81.07048 7783558.5 83.060989 178602.875 83.086037 143291.796875 85.065437 106574.570312 93.070587 55910.421875 95.060837 2732657.0 95.08596 9222566.0 102.502121 50564.765625 109.101379 63545.695312 110.071457 677444.25 112.071259 76525.515625 112.087143 15039472.0 112.102966 65501.015625 124.087013 296527.5625 137.121155 52088.015625 137.124344 50777.988281 137.132294 3317465.25 146.819565 43383.433594 186.17775 51858.042969 216.122604 223988.765625 231.184998 219441.359375 237.987137 48075.449219 248.092453 59357.25 248.211716 9296644.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356595 PEPMASS=248.212 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1c[nH]cn1 INCHI=InChI=1S/C15H25N3/c1-2-3-4-5-6-7-8-9-11-16-12-10-15-13-17-14-18-15/h6-9,13-14,16H,2-5,10-12H2,1H3,(H,17,18)/b7-6?,9-8+ INCHIAUX=KKWSLHSHCGAIBT-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:450 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356595 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356595 SCANS=13568 55.055031 53919.484375 65.03933 45876.964844 67.054962 3910833.0 68.08847 23414.851562 69.070587 165458.765625 74.321327 24734.789062 77.062599 25632.644531 79.054848 108277.210938 81.070457 5298829.0 82.229477 25973.734375 83.060837 202511.265625 83.086037 85018.960938 92.549751 87047.375 93.070663 33579.238281 93.808563 26842.820312 95.05587 25422.550781 95.060768 1895814.75 95.08593 6395363.0 95.098701 46717.308594 110.071564 460956.0625 112.087097 10766217.0 124.086983 184182.640625 125.747017 27017.582031 137.121246 30329.785156 137.132263 2435140.25 166.158234 35678.183594 222.23941 30604.492188 231.18515 150280.4375 248.211639 6810634.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356596 PEPMASS=325.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=homoarginine_Trans,trans-2,4-Decadienal (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](CCCCNC(=N)N)C(=O)O INCHI=InChI=1S/C17H32N4O2/c1-2-3-4-5-6-7-8-10-13-20-15(16(22)23)12-9-11-14-21-17(18)19/h6-8,10,15,20H,2-5,9,11-14H2,1H3,(H,22,23)(H4,18,19,21)/b7-6?,10-8+/t15-/m0/s1 INCHIAUX=TXXDERHJGNMEFD-QWZQXEIFSA-N 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307.192444 246455.859375 307.249695 23172.097656 308.153595 17164.742188 308.185791 16203.374023 308.231812 26052.693359 325.110474 9931.113281 325.181274 89578.679688 325.259613 7964330.5 325.338776 63639.035156 325.360535 16210.011719 325.384827 7685.576172 326.258179 8137.682617 327.274567 52818.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016356598 PEPMASS=268.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hydroxyproline_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN1CC(O)CC1C(=O)O INCHI=InChI=1S/C15H25NO3/c1-2-3-4-5-6-7-8-9-10-16-12-13(17)11-14(16)15(18)19/h6-9,13-14,17H,2-5,10-12H2,1H3,(H,18,19)/b7-6?,9-8+ INCHIAUX=MLJVUUYUZNFIDR-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:373 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356598 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356598 SCANS=13571 55.055141 40655.0 62.569569 5803.368652 64.048447 6305.631348 65.03936 50136.601562 67.054977 3025687.0 67.062332 17782.677734 69.070587 143791.5625 71.515152 6615.959473 77.039131 10252.835938 79.054779 69997.023438 81.060539 24462.818359 81.070473 3178028.25 81.080368 25043.166016 83.086082 84804.664062 86.060593 83984.640625 86.096939 438415.53125 89.059837 10550.243164 92.551064 42639.238281 93.070427 22852.615234 95.061348 10617.987305 95.085953 3777922.0 95.098503 29629.005859 103.747833 8056.070312 105.063011 14552.444336 105.070152 313831.375 109.101372 23199.837891 115.075531 12050.469727 130.049591 24298.921875 132.065445 775093.0625 132.101807 871931.1875 134.085968 11205.358398 134.096298 393461.0 134.106827 9924.456055 137.059753 11009.818359 137.132309 1381127.375 137.154541 10797.394531 138.752884 10286.192383 144.064941 12730.032227 147.116592 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PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:1086 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356599 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356599 SCANS=13572 55.05505 144534.609375 57.07074 64263.453125 63.710918 48555.109375 65.039368 116203.148438 67.054993 8712375.0 67.057877 111973.117188 68.050308 121688.710938 69.070557 389512.21875 79.054779 218753.203125 81.070488 10885677.0 83.086166 144142.375 86.060654 926495.875 92.54953 110700.59375 92.554916 88826.039062 93.070633 48226.617188 95.085983 12653456.0 96.17588 54038.3125 109.10141 82422.203125 114.054848 81339.101562 130.049744 273693.53125 132.06546 10176022.0 137.132324 7010272.5 160.073486 61379.398438 161.078827 89936.109375 219.11937 52700.535156 219.38385 50211.996094 268.190308 1564926.75 END IONS BEGIN IONS TITLE=CCMSLIB00016356600 PEPMASS=334.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=L-DOPA_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(Cc1ccc(O)c(O)c1)C(=O)O INCHI=InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-12-20-16(19(23)24)13-15-10-11-17(21)18(22)14-15/h6-11,14,16,20-22H,2-5,12-13H2,1H3,(H,23,24)/b7-6?,9-8+ INCHIAUX=VPMAKNFZLTXMJN-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:1272 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356600 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356600 SCANS=13573 55.055141 29626.429688 60.227482 8082.713379 65.039398 32515.619141 67.054977 1448534.375 69.070618 57384.230469 72.587646 7553.976562 79.054733 50059.949219 81.070473 1507041.875 83.08625 50917.65625 84.081322 9748.0625 92.549156 19746.164062 92.554802 16836.490234 95.061081 18266.498047 95.085953 1785772.25 96.603729 7920.69873 109.101357 24904.712891 115.8097 9992.823242 124.086853 20285.863281 128.070511 16241.384766 135.044037 73672.546875 137.132309 591278.1875 137.143082 19715.189453 139.038818 168720.125 140.037415 42934.917969 144.065491 20727.349609 144.112671 30457.671875 152.037643 88037.882812 152.070435 612995.6875 152.088531 13196.356445 152.93251 9574.240234 153.126938 13552.557617 154.159698 9637.771484 155.143005 22923.457031 161.091782 39225.511719 163.038391 42822.0625 164.070435 17387.546875 166.158554 12234.954102 172.107895 11580.00293 174.09111 119070.632812 180.112335 44092.550781 181.049164 502388.65625 185.153 16298.22168 189.135345 49680.441406 198.075851 834477.125 208.059891 22787.074219 210.0755 9875.700195 219.064636 19372.28125 252.195465 84139.695312 288.189178 12782.425781 288.242737 14433.014648 290.257782 14366.990234 316.204712 15328.080078 316.236908 35979.414062 324.18161 14230.443359 325.258545 104640.25 326.259949 29409.597656 327.272125 27604.011719 334.175018 45047.476562 334.249634 275613.0625 342.193451 114751.476562 355.894775 13018.189453 END IONS BEGIN IONS TITLE=CCMSLIB00016356601 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H29NO2/c1-4-5-6-7-8-9-10-11-12-17-15(16(18)19)13-14(2)3/h8-11,14-15,17H,4-7,12-13H2,1-3H3,(H,18,19)/b9-8?,11-10+ INCHIAUX=JSSZWMITTRECQR-VVKPDYKWSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356601 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356601 SCANS=13574 53.03965 18850.722656 55.05505 92776.320312 65.039337 81949.34375 67.054977 6766089.0 67.062363 31852.417969 69.070618 313011.59375 79.054802 141429.53125 81.070457 6927596.5 83.085991 129545.992188 86.060654 179471.78125 86.091637 40563.109375 86.09697 898996.6875 86.101051 13415.006836 92.55217 106063.382812 93.070343 67092.632812 95.073242 56391.136719 95.085953 8083015.5 102.300484 19477.355469 105.070137 813371.875 109.101578 45261.523438 130.050003 28162.886719 132.065445 1577973.5 132.075638 43644.222656 132.080154 28833.710938 132.101791 2002484.5 132.109909 34958.558594 132.116547 27841.876953 134.085968 35700.617188 134.096283 902231.5 134.106674 24026.384766 137.132294 3163755.0 147.116577 214194.09375 172.111771 255725.21875 181.060349 79294.328125 204.138062 3226056.25 204.153488 47573.886719 204.158035 53595.054688 223.192642 21249.927734 223.410355 18812.552734 236.164215 614330.375 268.189667 784178.875 268.226929 83660.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016356602 PEPMASS=268.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=Leucine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNC(CC(C)C)C(=O)O INCHI=InChI=1S/C16H29NO2/c1-4-5-6-7-8-9-10-11-12-17-15(16(18)19)13-14(2)3/h8-11,14-15,17H,4-7,12-13H2,1-3H3,(H,18,19)/b9-8?,11-10+ INCHIAUX=JSSZWMITTRECQR-VVKPDYKWSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:642 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356602 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356602 SCANS=13575 55.05505 58178.128906 56.375919 13700.361328 57.070629 18835.169922 65.039398 70668.304688 67.054993 4616217.5 69.070648 209354.09375 79.054787 81240.890625 81.060852 28157.580078 81.070473 4784906.5 81.080383 24696.695312 83.086082 131041.992188 86.091667 28365.998047 86.096962 763265.75 92.553543 60257.140625 93.070091 40363.539062 95.085953 5608521.5 95.098602 38914.328125 105.070953 17499.537109 109.10157 44761.347656 132.065857 22801.269531 132.101837 1669939.0 132.116394 23860.560547 137.132324 2011703.0 143.721466 17105.013672 162.339386 16244.988281 200.510117 16142.316406 204.100861 24554.666016 204.137573 53335.640625 209.944977 16353.232422 268.189819 51709.425781 268.2258 91479.140625 END IONS BEGIN IONS TITLE=CCMSLIB00016356603 PEPMASS=276.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356603 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356603 SCANS=13576 55.055069 221499.34375 57.070721 77907.609375 58.065948 425350.71875 59.07407 52868.246094 63.619431 31920.226562 63.816311 34933.015625 64.970451 42572.496094 65.039398 163478.3125 67.054977 7401635.5 67.285568 35921.308594 68.058434 54516.382812 69.07061 564289.125 71.352081 33440.25 79.054787 153085.734375 81.070473 8050042.0 82.073982 59903.816406 82.865288 40951.578125 83.086082 1084543.875 91.054787 93307.695312 92.548126 126777.96875 92.554718 149011.484375 93.070389 196320.578125 95.061363 56691.09375 95.085953 9226187.0 96.995743 124789.796875 97.101677 487868.09375 102.594162 42932.324219 103.05442 111875.898438 105.07016 746989.875 109.101357 115275.648438 117.190063 36637.714844 121.057907 147358.71875 121.064857 9557609.0 122.027039 316740.71875 122.096138 47148.882812 134.096512 384425.0625 137.124268 39778.144531 137.132355 2756808.0 138.091278 110710.429688 138.101898 68842.039062 139.990067 53515.574219 139.995178 47372.859375 140.008652 136200.734375 140.014954 461778.03125 140.019531 376165.1875 140.03743 55256356.0 140.055634 213762.90625 140.060211 354805.40625 140.066559 119235.53125 140.079132 54693.0 140.118225 116527.40625 150.091232 1173007.375 150.102539 73111.164062 152.037506 167093.875 155.142639 88332.570312 156.174484 841447.3125 162.102798 56506.574219 168.174789 64083.566406 174.09108 79190.695312 174.12793 133152.75 175.094009 203476.640625 178.096802 52295.628906 190.158951 118080.976562 196.818436 43218.390625 230.191208 152100.734375 236.062576 40003.761719 244.181732 244490.734375 258.221344 926572.0625 276.164307 463891.0625 276.232025 10173868.0 276.265808 388666.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356604 PEPMASS=276.162 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356604 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356604 SCANS=13577 53.611591 84415.328125 55.05505 192827.40625 58.065922 679789.0 59.074009 109331.75 65.039299 257253.828125 65.835213 107740.398438 67.054993 10326852.0 67.057831 109896.3125 67.060249 158542.765625 69.070633 397192.28125 69.995148 90495.375 79.054947 330798.90625 79.194122 84642.5625 81.07048 11044611.0 83.086052 243105.734375 83.211357 88338.273438 91.772888 114733.117188 92.551872 364174.375 95.08596 13054954.0 96.995773 177861.90625 122.027489 513121.75 137.12413 107499.703125 137.132339 4213825.0 140.008453 211460.5 140.01503 606893.1875 140.019348 483430.9375 140.03743 80901592.0 140.055298 416820.25 140.06015 565334.4375 276.162231 369870.90625 END IONS BEGIN IONS TITLE=CCMSLIB00016356605 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:4487 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356605 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356605 SCANS=13578 56.013729 1600.39502 60.21249 1623.555786 65.681908 1986.964844 67.055 18925.648438 79.579033 1582.992432 81.07048 21224.160156 92.547897 3885.419922 92.553818 4105.860352 94.192413 2034.79895 95.04998 2013.811157 95.085808 20892.84375 97.100731 1702.216553 105.070168 2561.170898 121.056557 3664.250732 121.064796 46312.949219 122.649467 2084.118408 137.132309 7510.786621 140.037384 154111.875 140.045486 2443.640625 140.048889 2394.428223 143.102493 1907.694092 154.715591 2093.47876 156.174286 6999.368652 220.131668 2831.133301 224.926514 3225.603271 230.78006 2068.416504 276.196228 8973.542969 276.231415 57471.96875 276.266754 13176.217773 END IONS BEGIN IONS TITLE=CCMSLIB00016356606 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:4406 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356606 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356606 SCANS=13579 51.236488 1439.942261 51.606201 1480.979004 61.222931 1761.613403 62.899921 1794.202393 67.054901 10975.557617 71.316452 1731.608398 73.140846 1948.018677 81.070358 10218.898438 85.559196 1755.393677 86.864609 2127.42041 95.08593 13617.170898 105.070374 2844.468262 121.064781 36836.257812 137.132202 5324.728027 140.026352 3261.289551 140.037399 104402.171875 140.045609 1312.143066 156.17421 5697.109375 180.148865 1832.512451 220.133469 4783.533691 224.925415 2223.676025 241.242477 2457.0625 252.920898 2212.440918 276.166565 3454.710449 276.196899 12692.005859 276.231537 40191.683594 276.266235 12596.995117 END IONS BEGIN IONS TITLE=CCMSLIB00016356607 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:4723 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356607 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356607 SCANS=13580 50.236469 1496.475708 53.500111 1770.582886 53.50267 1925.506104 55.054909 2049.601807 58.065929 2538.736084 67.05497 53256.53125 69.070572 5274.997559 79.054993 2400.399414 81.07048 54840.519531 83.086029 11890.250977 91.054718 2784.947021 93.070457 3901.035156 95.085983 66128.546875 95.092308 2854.305176 97.065323 2271.331787 99.080841 3256.285889 101.05999 2068.645508 105.070084 10317.951172 109.10157 3471.952393 111.044678 2169.237061 113.059914 2214.503906 113.096657 2074.980225 119.086349 2785.96875 121.064873 161765.4375 122.02758 3382.08667 123.116928 4161.01709 127.07605 3353.351562 134.096375 4295.285645 137.132324 26288.615234 140.037415 430263.5 147.11615 4506.127441 149.131805 2624.133545 150.090622 5801.70459 156.174271 22095.404297 177.127335 4345.813965 185.044556 6850.958496 195.101929 2695.134277 195.138077 10517.356445 205.122314 2389.491699 213.111069 3051.49707 213.147385 3698.824951 213.184586 7140.836914 220.133179 6279.907715 223.09639 3765.511475 223.132675 4644.578613 223.168655 5895.600586 236.626801 2540.34375 241.106522 6274.546387 241.143066 11172.75293 241.179321 3537.935791 258.155853 3335.809814 258.184235 4004.694092 258.221893 5641.785156 276.133026 2956.039307 276.165192 9867.411133 276.197754 23464.591797 276.23172 179007.40625 276.266968 21655.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016356608 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:4807 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356608 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356608 SCANS=13581 51.769051 1549.166382 54.35133 1824.804199 55.641399 1800.241455 60.04306 1585.167236 67.054993 14376.313477 69.070732 2263.339111 69.363083 2069.195801 76.985481 1759.111694 80.134247 2066.151367 81.070442 26352.820312 82.130386 2067.490234 83.08596 3809.48877 91.05455 2330.109863 92.549606 7653.600586 92.555893 3813.62207 93.824173 1680.041626 95.086014 31789.708984 105.070084 2021.279175 113.059883 2363.553223 121.064873 78820.789062 121.073708 3408.05127 134.096481 3715.832031 137.132462 21675.228516 140.037445 239070.078125 140.04863 5334.837891 150.091263 10863.450195 156.174454 19881.207031 192.556015 2087.914307 220.132477 7709.560059 234.982025 2175.21875 258.220825 7573.927246 276.167053 6036.047852 276.200104 16534.28125 276.231934 434701.4375 276.264771 29105.660156 297.504395 2125.775635 END IONS BEGIN IONS TITLE=CCMSLIB00016356609 PEPMASS=276.163 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 12) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:4952 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356609 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356609 SCANS=13582 51.443138 1597.702271 59.63805 1830.056152 67.055054 14207.6875 81.070457 17475.451172 85.62262 2212.753906 92.55265 2397.570312 95.086014 18782.851562 103.05481 2133.188477 105.070137 6084.681641 121.064911 95693.820312 121.073677 5063.202637 137.132477 6014.050781 140.026154 3222.743164 140.03746 116652.265625 140.045929 2332.1875 150.091965 3538.220459 156.174606 11406.638672 173.526474 2193.678955 187.768036 2018.34729 220.132355 6249.481445 236.893112 2034.922852 258.221954 4560.798828 276.167725 2791.138916 276.197296 8980.72168 276.231659 117993.40625 276.266754 32801.746094 END IONS BEGIN IONS TITLE=CCMSLIB00016356610 PEPMASS=293.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 7) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:370 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356610 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356610 SCANS=13583 54.9086 4740.605957 55.055069 30145.150391 57.070801 6472.539551 58.06599 31073.851562 59.073959 5575.586426 59.078629 5839.221191 65.039192 13884.845703 67.054977 1000741.75 67.0578 12815.373047 68.058197 6366.344238 69.070633 47906.253906 70.073967 11924.455078 71.049919 7712.406738 79.054901 28945.037109 81.070473 1249789.375 83.086113 94837.109375 84.089348 40946.242188 91.054207 9064.417969 92.058022 10041.478516 95.061371 8786.246094 95.085953 1442170.125 96.089218 8509.571289 96.995979 8675.336914 97.101463 36857.410156 98.105026 22520.642578 105.070229 55059.046875 106.073273 46927.207031 109.101479 14028.96582 111.859512 7494.695801 119.049294 18974.992188 120.05275 14790.556641 121.064796 15774.235352 122.026932 37453.113281 122.068298 10448.047852 122.096497 8558.176758 123.099693 11917.569336 132.102203 12102.006836 134.096558 31559.746094 135.044327 14962.932617 135.099304 34955.214844 136.047379 12679.572266 137.05957 404608.875 137.124115 17387.431641 137.132324 913704.1875 138.062958 277462.34375 139.994965 17879.224609 140.008438 25844.080078 140.014954 83272.875 140.019547 77748.5625 140.037415 10642383.0 140.055649 41338.914062 140.060181 74218.148438 140.066406 25683.457031 140.073151 13498.008789 144.080963 22917.708984 149.059448 10082.301758 150.062546 9106.74707 152.037003 15047.166992 154.085892 11648.329102 156.174637 38952.539062 157.178177 53826.007812 159.654114 6104.711426 160.075073 9510.275391 166.085785 64323.101562 167.089386 67121.84375 168.174576 24595.519531 169.177872 30559.236328 174.091324 75753.6875 180.192123 6154.566895 181.063217 6698.145996 191.126816 16189.077148 211.224426 12220.891602 229.132416 5875.29541 244.180115 8690.291016 247.225006 24677.736328 252.162689 6492.810547 257.208679 25891.796875 260.231598 10039.286133 261.179749 13437.591797 261.234406 160584.90625 275.220398 55231.042969 276.130768 6570.279785 276.162323 492543.21875 293.178101 11106.05957 293.187866 9602.270508 293.230225 996654.75 293.266541 106934.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016356611 PEPMASS=293.188 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=GNPS-ALKYLAMINES-LIBRARY NAME=n-methyl taurine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 7) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN(C)CCS(=O)(=O)O INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-9-10-11-14(2)12-13-18(15,16)17/h7-10H,3-6,11-13H2,1-2H3,(H,15,16,17)/b8-7?,10-9+ INCHIAUX=JYOAELPDPVLDJH-IPBYNONMSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:718 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356611 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356611 SCANS=13584 55.055111 18845.320312 56.582829 3320.324951 58.06591 16953.556641 59.07394 4285.473633 64.055771 2661.292236 65.03933 6530.572754 67.054993 508984.84375 68.17704 2642.467285 69.070679 32322.234375 70.074043 5675.842773 71.049797 6757.295898 71.086357 3617.008301 79.05497 18136.060547 80.966003 3432.57959 81.070473 636885.5625 82.065193 3321.746338 82.073761 9474.827148 83.07737 5293.299805 83.086113 62961.289062 84.089462 25803.107422 89.059776 3321.55957 91.054863 16937.822266 91.05954 3127.072754 92.057999 3789.535156 92.549507 3711.235352 92.554543 3222.024414 95.085953 784306.875 96.089394 9862.297852 96.995682 3826.959717 97.101562 28424.992188 98.10498 14702.673828 100.07608 6455.70752 104.485023 3249.721191 107.049171 17594.378906 108.052597 6807.057617 109.101212 4875.00293 114.091637 16781.193359 119.049339 13828.978516 120.052513 10141.788086 120.102043 7854.443359 122.019707 3941.443604 122.027267 18015.791016 122.096786 4454.662109 132.101822 133130.890625 135.044037 53388.566406 136.047287 39478.125 137.059586 328624.28125 137.132355 494786.375 138.021805 4615.902832 138.062927 250657.921875 139.995773 6051.29248 140.008621 17294.65625 140.014801 43809.847656 140.019501 38708.636719 140.03743 5810337.0 140.055634 27052.771484 140.059982 40857.832031 140.067001 14695.739258 140.072754 7243.352539 140.079712 2936.131104 140.084793 5234.063477 142.530441 3952.50293 147.07782 3316.579834 148.075562 5799.651367 148.440628 3315.087891 150.063232 5829.788086 152.025909 4041.491455 152.037506 38771.726562 154.085449 9205.113281 155.090363 4142.314941 156.174545 31111.132812 157.178482 39670.378906 158.190506 16479.808594 159.067184 8710.046875 159.193436 24114.919922 162.090683 20315.095703 166.085938 64071.632812 167.089508 50273.738281 168.174377 22754.164062 169.178009 26226.056641 174.091141 480288.9375 181.064377 3382.905518 181.697357 3416.956055 198.052917 3055.333008 247.22467 76426.28125 252.162613 4534.219238 275.166168 5076.709961 275.19223 5124.32666 275.220001 5268.803711 276.162323 512060.34375 293.159515 5327.870605 293.185425 182655.65625 293.229614 875002.625 END IONS BEGIN IONS TITLE=CCMSLIB00016356612 PEPMASS=298.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H27NO4/c1-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13(2)21-14(3)18/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,19,20)/b9-8?,11-10+/t13-,15+/m1/s1 INCHIAUX=QDXYNIVTSDTRJU-NLKQUYFPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:656 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356612 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356612 SCANS=13585 51.575169 6532.743652 55.055111 47645.9375 56.050259 45150.558594 57.070721 14701.349609 57.734428 6570.299805 64.850838 8332.420898 65.03933 69559.195312 67.054977 3106145.5 69.070587 132136.796875 74.060753 34642.34375 79.054733 75140.5 81.060547 24527.642578 81.070473 3293104.0 82.073853 12105.664062 82.205177 8358.767578 83.086029 74054.804688 84.04496 12859.896484 92.549843 26388.587891 93.070374 38556.277344 95.085953 3896782.75 95.098534 26244.830078 96.089577 19124.808594 98.060669 10868.347656 100.076149 10510.614258 102.055267 910478.9375 109.101463 36707.957031 116.070549 28328.058594 120.065582 192270.421875 137.132309 1353155.0 144.053833 14400.418945 144.065369 340272.0625 144.077744 19156.695312 145.084106 22707.640625 162.019547 14590.785156 162.061691 13433.685547 162.075836 831345.875 234.111694 38287.78125 238.180023 23111.488281 248.20253 10940.352539 281.173523 10199.023438 281.210419 84095.125 284.218567 8689.932617 298.200317 27616.658203 298.240204 62934.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016356613 PEPMASS=298.201 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=GNPS-ALKYLAMINES-LIBRARY NAME=o-acetyl threonine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@H](C(=O)O)[C@@H](C)OC(C)=O INCHI=InChI=1S/C16H27NO4/c1-4-5-6-7-8-9-10-11-12-17-15(16(19)20)13(2)21-14(3)18/h8-11,13,15,17H,4-7,12H2,1-3H3,(H,19,20)/b9-8?,11-10+/t13-,15+/m1/s1 INCHIAUX=QDXYNIVTSDTRJU-NLKQUYFPSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:385 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356613 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356613 SCANS=13586 51.566849 3719.414551 52.7612 3826.116699 55.055141 15112.326172 56.050388 9990.65625 57.070621 9457.388672 61.544521 3425.344238 62.596668 3480.997314 65.03933 17305.796875 67.054993 1057676.75 67.066887 4030.419189 68.058319 128056.101562 68.061737 8989.5 69.070587 57517.53125 70.073807 8347.296875 70.729568 3616.83667 74.060806 8517.720703 79.054962 29713.185547 81.070473 1161091.75 82.073769 184293.59375 83.086166 41061.34375 84.089447 4957.157227 92.552856 26074.304688 93.070312 16946.789062 95.061249 22816.068359 95.08596 1326655.25 95.383369 3870.511963 96.063927 9181.649414 96.089272 234209.609375 99.06813 14281.450195 100.076187 42881.929688 102.048317 5174.240723 102.055298 199530.296875 105.070251 7115.95166 107.085403 5921.270996 109.101463 12651.770508 110.104317 4945.856934 112.08741 23480.515625 118.06546 7509.566895 120.065712 37287.082031 124.08728 22016.484375 128.143646 20278.501953 130.065109 17744.517578 131.068634 10561.985352 132.080872 6141.765137 133.084839 4981.589355 134.096329 5902.710449 135.043869 47367.285156 137.132309 430617.78125 138.102142 5823.671875 138.13559 132479.328125 140.03772 9314.029297 142.033401 13042.007812 143.037476 6025.456055 144.055618 4350.166504 144.065582 73587.3125 144.080734 322512.96875 144.092239 7497.668945 145.084122 325129.375 147.116928 7626.958008 149.819 4476.024414 153.146484 9819.384766 154.03241 6182.868164 155.229019 4494.459473 156.080887 36371.222656 157.084 43286.945312 158.09642 16240.606445 159.090775 14819.692383 159.101685 11333.870117 160.094681 12956.080078 161.107132 37661.472656 162.019333 312471.4375 162.07576 180701.015625 162.111145 26146.884766 164.069977 28885.617188 165.147003 4379.811035 166.159271 9157.841797 167.070572 8153.01123 167.162811 10667.539062 168.080368 34698.742188 169.087921 107029.820312 170.091797 136880.125 171.099564 21880.605469 182.095749 28676.001953 183.099792 54840.015625 184.107895 13549.288086 189.621994 4224.045898 195.099854 8027.156738 196.109512 9047.995117 196.135071 4122.091309 197.115173 19845.595703 206.117386 9571.723633 208.180664 12034.466797 210.12439 14538.27832 211.130844 15602.557617 214.180038 5751.821777 215.182907 19751.023438 216.185532 32416.761719 221.18457 10446.845703 222.186371 8653.554688 225.14682 7151.588379 234.112152 224431.4375 234.13652 6175.024414 238.179169 10322.873047 239.164993 5768.520996 240.169174 7098.060547 246.195282 15518.234375 246.796448 4378.88916 247.199249 6771.624023 248.202667 50562.496094 253.278427 4905.086914 255.192734 4631.998047 266.137817 13346.250977 266.2211 10237.02832 278.220917 9217.222656 280.204559 16209.116211 280.231628 29572.400391 281.209106 1237967.75 281.231506 11952.901367 298.109222 13885.142578 298.144012 35914.753906 298.202545 14721.823242 298.23999 439445.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356614 PEPMASS=356.206 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=GNPS-ALKYLAMINES-LIBRARY NAME=O-succinyl homoserine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CN[C@@H](CCOC(=O)CCC(=O)O)C(=O)O INCHI=InChI=1S/C18H29NO6/c1-2-3-4-5-6-7-8-9-13-19-15(18(23)24)12-14-25-17(22)11-10-16(20)21/h6-9,15,19H,2-5,10-14H2,1H3,(H,20,21)(H,23,24)/b7-6?,9-8+/t15-/m0/s1 INCHIAUX=IUXQJIOIWLXOTA-PNGSBHDUSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:1234 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356614 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356614 SCANS=13587 51.024021 3407.803467 52.031681 4417.655273 53.003262 4008.926758 53.039509 7878.697266 55.019501 5084.753906 55.055031 58591.703125 56.050308 46124.363281 57.070801 15927.576172 59.049721 3927.169189 65.039307 88712.453125 66.046944 5120.122559 67.04747 18337.101562 67.05497 3148628.0 67.060822 19193.025391 67.062469 22442.025391 67.071053 5408.346191 69.034126 9440.754883 69.067772 4791.07373 69.07058 209653.671875 69.074471 6275.461426 70.065826 13223.261719 71.049797 43886.898438 71.086288 7814.328613 73.02935 3882.166992 73.065338 5779.786133 74.024307 21223.134766 74.056534 7888.316406 74.060677 139159.765625 74.06472 8273.402344 74.097321 7810.84375 77.039223 6079.937988 79.054771 117255.203125 81.05191 5682.519043 81.057632 12836.166016 81.060539 25521.800781 81.062683 16751.117188 81.070457 3793950.0 81.078453 20157.599609 81.08046 26875.060547 81.083191 8085.105957 81.091759 6237.095215 83.049667 16248.97168 83.086037 148252.65625 84.045013 13294.578125 84.08139 5579.826172 85.065338 17322.283203 87.044533 11451.844727 88.07637 9227.344727 89.060066 23702.025391 91.05468 43767.761719 93.070297 75155.25 95.050827 4202.945312 95.062317 7055.251465 95.073357 31989.84375 95.076263 27772.998047 95.081306 87157.757812 95.085938 4531142.0 95.096107 21209.679688 95.098663 29482.478516 95.105591 5312.35498 97.065193 65162.28125 97.101753 6745.440918 99.080887 9639.986328 100.076218 13861.489258 101.023682 56099.648438 101.05999 90257.273438 102.050232 22167.652344 102.055252 1116186.75 107.085777 51144.636719 109.101433 97564.242188 111.08065 14490.058594 113.096138 4563.722656 114.054993 4216.15625 115.075706 15353.697266 115.111938 11249.029297 117.07029 4932.455566 118.065712 4660.984375 119.049202 32382.623047 120.058487 6347.169434 120.065582 489521.71875 121.064919 11431.748047 123.044487 10912.22168 123.116859 10926.164062 126.055168 13708.837891 126.1278 7239.395508 131.049316 8241.756836 135.116791 62075.960938 136.047409 4123.333496 137.038101 6266.820312 137.050812 19744.419922 137.05954 1315524.125 137.123993 22116.917969 137.132278 1531730.875 138.055252 7431.884277 141.127792 4882.157715 144.080505 11455.907227 149.059494 93997.546875 152.037613 10774.30957 152.143631 27035.908203 153.127151 154079.90625 154.073227 7794.356934 154.085922 148256.234375 155.142761 17068.902344 156.031967 9664.601562 157.300552 4350.989746 164.070709 9043.029297 166.075073 18376.28125 166.086029 950191.375 166.115173 5023.195801 170.153198 29472.470703 171.137482 34541.847656 174.076309 19723.208984 174.383591 3782.811035 180.101944 4851.840332 182.154327 7443.556641 184.059982 68419.148438 184.169556 25120.980469 185.153351 131885.515625 188.164383 18210.689453 192.102188 5271.666016 192.174713 8135.503906 196.099854 6504.221191 200.1642 7778.530762 202.070908 88491.867188 202.180054 14790.303711 204.101944 4569.797363 206.117401 47749.277344 210.112442 6984.510742 214.180954 5824.637207 220.03746 9828.566406 220.063858 22653.150391 220.081207 1545714.5 220.189774 38464.585938 221.20462 5486.031738 222.113647 4348.829102 223.170029 6321.606934 224.127472 31293.535156 232.081085 6963.89502 232.190933 4714.087891 236.128708 15978.047852 238.180588 12098.132812 254.138229 26048.867188 262.179962 19203.287109 275.246307 23817.119141 276.197601 5473.069824 278.248383 6563.644531 279.231628 26704.650391 288.193909 27169.298828 293.256836 5823.513184 306.205322 27304.851562 310.183136 24358.046875 320.221344 23088.925781 324.215546 85362.164062 324.248688 8531.93457 338.232544 101002.929688 338.279236 404446.71875 356.242462 2781993.5 356.275513 65795.828125 356.334717 19291.591797 END IONS BEGIN IONS TITLE=CCMSLIB00016356615 PEPMASS=258.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenethylamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1ccccc1 INCHI=InChI=1S/C18H27N/c1-2-3-4-5-6-7-8-12-16-19-17-15-18-13-10-9-11-14-18/h6-14,19H,2-5,15-17H2,1H3/b7-6?,12-8+ INCHIAUX=YJXOXSOYWWVFLU-RJCKXXPUSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:324 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356615 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356615 SCANS=13588 51.023998 144486.75 53.036732 65733.75 53.039471 272083.1875 55.055 1014257.125 57.070702 162248.078125 65.039322 1679299.375 67.045448 153534.921875 67.047363 468151.34375 67.054993 75926896.0 67.057793 1249941.625 67.060768 413512.65625 67.062477 484743.65625 67.064423 163110.703125 67.070892 113513.898438 69.070602 3569141.75 69.07444 150435.171875 71.086273 113596.875 77.038986 153923.09375 79.05481 1936475.25 81.052032 140014.953125 81.060448 677928.125 81.062523 427428.40625 81.070473 93659032.0 81.078423 590650.5 81.080353 672129.1875 81.086082 160691.328125 83.086037 2229467.75 86.658524 93184.828125 87.04483 131668.671875 91.054222 134141.34375 92.553322 425730.71875 93.070473 691703.75 95.062531 152346.578125 95.069717 311592.03125 95.073212 879722.875 95.075882 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142.032928 35855.417969 143.073547 44348.574219 144.072281 91546.382812 144.080673 3980561.25 146.096985 31633.892578 156.080673 441713.9375 157.13826 35129.78125 158.096405 144990.140625 159.091568 140574.109375 161.107193 348958.90625 166.15921 59458.855469 167.073318 70089.984375 168.080582 443736.25 169.088409 1506345.625 169.102936 59574.375 170.09642 190673.40625 178.665558 33073.589844 182.096161 416319.875 183.104019 159602.71875 186.866486 33914.800781 194.09613 96603.382812 195.104156 68914.84375 196.112 226703.328125 208.111832 64995.117188 209.119781 125726.429688 210.127609 137278.109375 215.183273 80816.90625 238.158157 35776.808594 239.166565 78935.195312 241.83374 35838.941406 247.200058 157817.09375 254.190765 38500.585938 268.205994 47415.019531 279.225494 100697.007812 280.205658 7382288.5 297.234558 952519.4375 297.269745 47068.027344 END IONS BEGIN IONS TITLE=CCMSLIB00016356621 PEPMASS=297.232 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptamine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1c[nH]c2ccccc12 INCHI=InChI=1S/C20H28N2/c1-2-3-4-5-6-7-8-11-15-21-16-14-18-17-22-20-13-10-9-12-19(18)20/h6-13,17,21-22H,2-5,14-16H2,1H3/b7-6?,11-8+ INCHIAUX=HROOSNDBHMSECJ-HIRHDMDCSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:4811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356621 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356621 SCANS=13594 54.072208 1680.485229 61.378502 1595.112305 66.229782 1938.731812 67.054817 6355.808105 76.715843 1852.391602 81.070328 7740.03418 88.726418 1922.30896 92.551277 12610.022461 95.085854 11043.447266 109.100471 2117.469727 113.647293 1827.444946 144.081039 6082.828613 169.088226 2315.365967 201.374588 2037.825806 238.425034 1965.192383 279.230835 2480.501221 280.205536 10971.15625 297.200409 1930.280029 297.239716 14630.62207 297.328827 2415.745361 END IONS BEGIN IONS TITLE=CCMSLIB00016356622 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-15-19-16-14-17-10-12-18(20)13-11-17/h6-13,19-20H,2-5,14-16H2,1H3/b7-6?,9-8+ INCHIAUX=JYXCGNFKEJAZHG-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356622 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356622 SCANS=13595 50.095181 17059.671875 51.023972 17350.003906 53.039532 27159.958984 53.60495 16728.833984 55.055061 239434.03125 56.734268 19197.363281 57.070728 137863.28125 60.200001 18330.892578 65.039421 79322.523438 66.631798 22451.150391 67.054962 5258513.5 69.070587 424609.1875 71.086212 38747.640625 73.065437 598789.5625 73.83197 19853.677734 75.779999 21688.427734 79.054733 200548.3125 81.07045 6007835.5 82.074028 22710.636719 83.086067 808820.0625 83.091042 46676.023438 85.065277 279736.46875 87.044632 49468.679688 88.03981 65574.039062 90.017731 35960.746094 90.037682 85435.351562 92.549828 24506.769531 93.070389 134346.1875 95.07325 54624.363281 95.085922 7394910.5 96.089088 32359.912109 97.065239 20813.359375 97.101578 389010.9375 98.060471 61632.550781 102.037323 161764.046875 104.052849 56415.675781 105.07016 513247.09375 107.085663 87580.8125 109.101387 328148.5625 113.280571 23476.349609 116.070663 109873.195312 118.032318 42201.847656 118.641983 28452.070312 120.080582 33125.109375 121.064827 2794771.75 121.813026 24189.513672 122.096474 381446.5625 134.026352 29919.435547 134.09639 100455.164062 135.116516 69793.71875 136.022736 155476.828125 136.042419 90821.921875 136.075409 77146.015625 137.132278 2499970.5 138.038254 40615.210938 138.091125 1290573.0 138.099838 18988.162109 148.042374 203692.3125 150.037704 40800.9375 153.127243 138758.1875 156.173935 61671.871094 174.127579 39021.71875 206.090988 24212.347656 214.179367 95926.429688 215.538956 20979.597656 216.139954 25388.164062 224.14592 89333.414062 228.177856 415054.28125 238.178879 24317.757812 242.156998 31614.474609 242.210953 377419.28125 256.169525 106670.875 256.207336 36765.285156 274.181976 2293322.75 274.214417 876312.0 274.238373 252127.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016356623 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyramine_Trans,trans-2,4-Decadienal (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNCCc1ccc(O)cc1 INCHI=InChI=1S/C18H27NO/c1-2-3-4-5-6-7-8-9-15-19-16-14-17-10-12-18(20)13-11-17/h6-13,19-20H,2-5,14-16H2,1H3/b7-6?,9-8+ INCHIAUX=JYXCGNFKEJAZHG-ANYPYVPJSA-N PUBMED=Trans,trans-2,4-Decadienal_Amine_batch2_P2_B6.mzML:scan:1920 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356623 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356623 SCANS=13596 51.113911 1618.273438 55.055 3446.453125 57.07061 2793.234863 61.421612 1763.170166 61.54266 1744.046021 62.0299 1797.277466 67.054947 92338.382812 69.070473 6689.592285 73.065483 2471.766602 79.054741 2923.160156 81.065521 3062.436768 81.070427 103601.078125 81.074478 1695.313843 83.086098 10501.479492 85.065018 3797.276611 89.905403 2025.960938 92.55114 2490.87915 93.070259 3301.617432 95.079742 4689.141602 95.085922 122040.414062 95.091179 1477.283691 95.092331 3472.716064 97.101242 3796.839355 105.070068 52816.777344 121.056664 3486.945068 121.064857 45206.085938 122.096573 2337.68042 123.239449 1979.656372 136.11116 3710.6875 137.132095 21149.863281 138.091187 12080.475586 148.012726 3389.187256 148.111664 20130.943359 169.994431 2967.813721 174.12825 2731.224365 176.267883 2049.065186 182.190063 2723.888672 206.040268 2906.495361 228.176788 3481.827881 239.126511 3550.53833 245.267075 1972.117432 274.134918 5755.351562 274.185181 10056.895508 274.216583 49348.769531 274.252197 242913.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016356624 PEPMASS=304.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C)(C)C(=O)O INCHI=InChI=1S/C19H29NO2/c1-4-5-6-8-13-17(14-16-11-9-7-10-12-16)15-20-19(2,3)18(21)22/h7,9-12,14,20H,4-6,8,13,15H2,1-3H3,(H,21,22) INCHIAUX=YPLOGMCNMDYTIP-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:353 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356624 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356624 SCANS=13597 52.095009 11070.09668 55.676899 10870.958984 60.400539 10530.258789 87.891449 12877.766602 90.712158 11433.179688 91.054878 85792.757812 91.557182 10925.033203 92.549347 23934.693359 92.555183 24740.986328 97.10173 17890.558594 98.656357 11720.828125 105.070122 37427.152344 115.05481 31771.019531 117.053146 21002.777344 117.070122 4412667.5 117.08725 22120.027344 119.085892 22108.488281 120.158432 11045.958008 131.085556 1836535.375 132.010529 11931.75293 145.101105 168544.765625 168.258881 14986.466797 201.163651 1521965.875 225.29097 11568.463867 243.463181 11901.022461 260.246613 14640.785156 END IONS BEGIN IONS TITLE=CCMSLIB00016356625 PEPMASS=304.227 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Methylalanine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(C)(C)C(=O)O INCHI=InChI=1S/C19H29NO2/c1-4-5-6-8-13-17(14-16-11-9-7-10-12-16)15-20-19(2,3)18(21)22/h7,9-12,14,20H,4-6,8,13,15H2,1-3H3,(H,21,22) INCHIAUX=YPLOGMCNMDYTIP-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:584 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356625 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356625 SCANS=13598 54.999229 1970.000366 75.027184 3272.639404 91.054764 17740.222656 92.553421 2810.02124 97.101784 2390.743652 105.070374 9397.819336 107.8461 1895.478149 113.143669 2140.278564 115.054649 4970.623535 117.053169 3448.169922 117.07016 765187.0 117.08709 4241.058594 119.085648 4774.12793 131.085602 314652.8125 132.138199 4498.561523 145.101181 28438.671875 159.117035 2640.660645 201.163773 235438.34375 260.212891 3653.112549 304.272064 10851.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016356626 PEPMASS=330.242 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cycloleucine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC1(C(=O)O)CCCC1 INCHI=InChI=1S/C21H31NO2/c1-2-3-4-6-13-19(16-18-11-7-5-8-12-18)17-22-21(20(23)24)14-9-10-15-21/h5,7-8,11-12,16,22H,2-4,6,9-10,13-15,17H2,1H3,(H,23,24) INCHIAUX=YKZPDANEAZZVAB-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356626 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356626 SCANS=13599 51.83548 12780.032227 64.801514 13263.068359 74.374161 13678.827148 75.823708 16038.542969 81.528191 12949.751953 82.569183 27069.140625 90.281952 14827.789062 91.054688 74565.945312 92.058403 40733.371094 92.54866 19104.679688 92.55394 18682.019531 97.076477 1041856.5 98.073563 93688.867188 98.079659 669443.5 99.077164 33445.03125 99.083229 64510.898438 105.07016 34008.589844 106.073311 17844.445312 109.076302 470603.0 110.072922 23081.994141 110.079681 292680.9375 111.083313 57843.316406 115.054527 18175.009766 117.070084 2246094.0 118.073677 24284.263672 119.085518 18861.363281 126.102463 92490.28125 127.106354 63077.53125 131.085526 928753.0625 145.100754 84422.070312 145.933258 14286.446289 160.434143 15586.570312 163.405838 15277.126953 201.16362 861020.625 216.175201 16859.785156 252.619293 15340.291016 261.578003 16405.892578 312.242706 244076.40625 328.267029 27008.294922 330.28067 7185744.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356627 PEPMASS=278.194 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCS INCHI=InChI=1S/C17H27NS/c1-2-3-4-6-11-17(15-18-12-13-19)14-16-9-7-5-8-10-16/h5,7-10,14,18-19H,2-4,6,11-13,15H2,1H3 INCHIAUX=DWDYLSQLNZZEOV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356627 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356627 SCANS=13600 50.069359 55907.5625 52.50383 48356.09375 57.070671 127790.398438 58.066029 452564.09375 61.011471 82861.4375 69.070412 94639.125 69.560677 103876.164062 71.920677 58095.425781 76.072243 106576.148438 76.076424 1896046.75 83.135979 67625.8125 88.076668 60140.015625 88.133171 60466.84375 90.03775 2134376.25 91.054764 7011766.5 92.551407 102398.828125 97.45768 68957.5 105.070267 2694473.5 117.070099 4279207.5 117.077003 60560.238281 118.07341 1072959.0 119.076736 461411.25 119.085716 788775.6875 123.786972 71018.273438 131.085556 1616450.875 132.088928 540720.0 133.091812 205841.75 133.101196 266872.65625 145.100891 166557.3125 147.116562 163867.65625 161.132385 72854.195312 201.163803 838314.125 202.167236 228637.34375 203.169601 554344.75 260.237885 381776.375 278.186218 224549.40625 278.247528 57417636.0 278.311218 365264.09375 278.327698 98614.875 END IONS BEGIN IONS TITLE=CCMSLIB00016356628 PEPMASS=322.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CS)C(=O)O INCHI=InChI=1S/C18H27NO2S/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)13-19-17(14-22)18(20)21/h5,7-10,12,17,19,22H,2-4,6,11,13-14H2,1H3,(H,20,21) INCHIAUX=YMYIFOGZJLJAGV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:516 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356628 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356628 SCANS=13601 71.940552 3051.089111 74.494347 2670.721191 88.022202 34348.347656 90.919022 3399.59668 91.054749 48648.6875 92.55201 17016.341797 97.101593 7473.596191 105.070297 32413.513672 108.266197 3553.542725 109.076103 3198.976562 109.101624 3766.169434 115.054237 13195.230469 115.741508 3855.494141 116.062813 4480.128418 117.047859 6102.568359 117.070107 1856545.375 117.087486 11663.068359 119.085693 15691.412109 131.085541 768211.75 131.335464 3220.052979 132.087601 4195.755859 133.101364 11297.775391 134.027023 73139.609375 145.101135 77745.039062 150.127655 15174.80957 159.11618 7633.995605 173.128616 11746.780273 178.784943 3618.687256 199.943588 3732.105469 201.163651 519331.5 218.611511 3971.717773 322.19278 5333.513672 322.225281 15595.71582 322.258942 28817.158203 END IONS BEGIN IONS TITLE=CCMSLIB00016356629 PEPMASS=322.183 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cysteine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CS)C(=O)O INCHI=InChI=1S/C18H27NO2S/c1-2-3-4-6-11-16(12-15-9-7-5-8-10-15)13-19-17(14-22)18(20)21/h5,7-10,12,17,19,22H,2-4,6,11,13-14H2,1H3,(H,20,21) INCHIAUX=YMYIFOGZJLJAGV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356629 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356629 SCANS=13602 50.05122 89751.90625 50.107262 82918.585938 73.602142 104218.648438 88.022102 408622.21875 91.054817 1047772.625 92.550789 114218.695312 97.101547 122224.632812 98.830353 86619.1875 105.070457 479209.3125 115.054626 247932.078125 115.20385 95414.726562 116.906662 101456.0 117.070084 40112628.0 119.085892 297064.09375 120.886887 99556.429688 129.070541 123035.703125 131.085526 16584771.0 134.026886 586528.1875 145.101166 1718869.75 159.11644 195368.859375 201.163574 11518735.0 245.505386 111709.226562 264.200256 114508.8125 322.182556 124122.390625 END IONS BEGIN IONS TITLE=CCMSLIB00016356630 PEPMASS=463.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CSSC[C@H](N)C(=O)O)C(=O)O INCHI=InChI=1S/C21H32N2O4S2/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)13-23-19(21(26)27)15-29-28-14-18(22)20(24)25/h5,7-10,12,18-19,23H,2-4,6,11,13-15,22H2,1H3,(H,24,25)(H,26,27)/t18-,19?/m0/s1 INCHIAUX=XNCXIKGDAIHUTH-OYKVQYDMSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356630 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356630 SCANS=13603 54.853321 4610.223633 55.519291 4009.30835 60.32259 4776.577148 62.956459 4897.39209 71.982819 303365.96875 79.024643 4779.555664 85.019127 210876.203125 85.024277 10965.332031 86.015457 1341652.125 87.013123 6400.197266 87.018761 12629.548828 92.549133 16608.705078 92.555313 11697.808594 104.007011 5264.27832 112.075218 6163.634277 117.070282 54328.886719 131.085617 21679.080078 148.044434 14128.579102 149.040588 34133.589844 175.980515 5842.122559 201.163925 12919.833008 211.070007 17830.691406 212.066574 24223.970703 271.278595 5555.806152 344.167145 20259.029297 432.520782 5594.912109 463.170105 55564.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016356631 PEPMASS=463.172 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=GNPS-ALKYLAMINES-LIBRARY NAME=cystine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CSSCC(N)C(=O)O)C(=O)O INCHI=InChI=1S/C21H32N2O4S2/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)13-23-19(21(26)27)15-29-28-14-18(22)20(24)25/h5,7-10,12,18-19,23H,2-4,6,11,13-15,22H2,1H3,(H,24,25)(H,26,27)/t18?,19-/m0/s1 INCHIAUX=XNCXIKGDAIHUTH-GGYWPGCISA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1296 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356631 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356631 SCANS=13604 54.853321 4610.223633 55.519291 4009.30835 60.32259 4776.577148 62.956459 4897.39209 71.982819 303365.96875 79.024643 4779.555664 85.019127 210876.203125 85.024277 10965.332031 86.015457 1341652.125 87.013123 6400.197266 87.018761 12629.548828 92.549133 16608.705078 92.555313 11697.808594 104.007011 5264.27832 112.075218 6163.634277 117.070282 54328.886719 131.085617 21679.080078 148.044434 14128.579102 149.040588 34133.589844 175.980515 5842.122559 201.163925 12919.833008 211.070007 17830.691406 212.066574 24223.970703 271.278595 5555.806152 344.167145 20259.029297 432.520782 5594.912109 463.170105 55564.257812 END IONS BEGIN IONS TITLE=CCMSLIB00016356632 PEPMASS=275.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCN INCHI=InChI=1S/C18H30N2/c1-2-3-4-6-12-18(16-20-14-9-13-19)15-17-10-7-5-8-11-17/h5,7-8,10-11,15,20H,2-4,6,9,12-14,16,19H2,1H3 INCHIAUX=FYHDAGQXNDZKCY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356632 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356632 SCANS=13605 57.24353 108347.835938 65.004646 110593.632812 65.020477 133047.3125 80.449364 102248.976562 91.054703 953467.875 97.10154 156041.59375 105.070221 556677.5 109.101471 184930.09375 115.054817 341400.25 117.053223 231275.484375 117.070122 45810592.0 119.085663 402059.96875 129.069931 167882.15625 131.085541 19513308.0 136.507812 126386.96875 139.464813 147363.828125 145.101105 2083493.75 145.133438 246218.015625 159.116074 205318.140625 201.163651 22329328.0 275.247925 6058356.5 END IONS BEGIN IONS TITLE=CCMSLIB00016356633 PEPMASS=275.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=diaminopropane_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCN INCHI=InChI=1S/C18H30N2/c1-2-3-4-6-12-18(16-20-14-9-13-19)15-17-10-7-5-8-11-17/h5,7-8,10-11,15,20H,2-4,6,9,12-14,16,19H2,1H3 INCHIAUX=FYHDAGQXNDZKCY-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:238 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356633 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356633 SCANS=13606 56.050251 2145.774658 58.065899 5027.848633 60.081501 9958.541992 69.070518 2555.897461 70.007736 1967.202881 71.731468 1805.693848 72.081573 4515.359375 73.076767 163269.28125 73.080254 2536.784668 73.080994 5437.827148 86.097107 3775.996094 87.086868 2290.531982 87.092247 91908.820312 87.096291 1240.722534 91.054718 13594.936523 97.087929 2347.798584 100.112167 3086.701416 105.070236 8848.679688 106.065628 3945.641113 112.111931 3854.794922 115.054626 7660.893066 116.107079 4878.447754 117.070099 203479.0 118.065269 11043.99707 118.072807 2182.500244 119.085457 4275.20166 129.06987 38667.839844 130.065109 24102.410156 130.12262 5113.643066 131.06398 1940.17749 131.073105 31348.996094 131.085526 82652.820312 132.080917 40254.199219 133.100708 2444.847412 143.085327 27255.978516 144.080185 2928.766846 144.139023 2806.327881 145.088715 9618.995117 145.101151 9069.192383 146.09613 7203.360352 157.101044 3638.182861 158.153748 5963.898926 174.648682 2091.960693 184.19281 3699.965576 201.163803 61250.359375 202.180176 5212.263184 214.158722 79089.03125 216.174606 248358.015625 275.133453 3397.083984 275.184448 3119.926758 275.247498 68203.820312 275.27243 6456.377441 298.016388 2760.632568 END IONS BEGIN IONS TITLE=CCMSLIB00016356634 PEPMASS=403.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C23H38N4O2/c1-4-5-6-8-14-20(17-19-12-9-7-10-13-19)18-27(3)23(25-2)26-16-11-15-21(24)22(28)29/h7,9-10,12-13,17,21H,4-6,8,11,14-16,18,24H2,1-3H3,(H,25,26)(H,28,29)/t21-/m0/s1 INCHIAUX=XNZHZHXZLAOMIP-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356634 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356634 SCANS=13607 55.610828 25136.263672 57.10545 34473.644531 70.065964 234999.0625 71.061142 63038.871094 72.081306 41599.460938 87.079597 74794.335938 88.087486 2141700.5 88.093018 60119.386719 91.054764 351145.6875 92.552544 83418.429688 97.101692 45273.074219 98.060707 58168.191406 100.824829 42139.621094 104.751488 39277.140625 105.070381 215900.8125 114.103149 75632.078125 115.054359 83852.929688 115.110703 486647.875 116.071098 206913.0625 117.070099 10095249.0 119.085632 73876.578125 124.402473 33795.664062 131.074829 40092.457031 131.085526 4755656.5 140.118271 59913.230469 141.101959 156367.90625 142.133713 276138.75 145.101013 538573.125 147.099854 71270.101562 158.092346 85058.914062 158.128677 2244020.75 158.141907 84287.9375 159.117661 54470.386719 186.124344 205903.625 201.163635 3786345.0 202.123413 38251.109375 202.142441 1249613.5 202.156586 34192.964844 203.150925 63244.753906 204.830414 35789.730469 272.237061 104072.664062 314.258606 105506.710938 316.226562 105473.429688 324.148163 44402.195312 358.247711 392408.1875 358.285583 53228.121094 359.316895 288298.625 364.174377 40251.792969 385.296204 71873.382812 403.19635 114423.03125 403.306366 14373789.0 403.416565 114761.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016356635 PEPMASS=403.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)C(=NCCC[C@H](N)C(=O)O)NC INCHI=InChI=1S/C23H38N4O2/c1-4-5-6-8-14-20(17-19-12-9-7-10-13-19)18-27(3)23(25-2)26-16-11-15-21(24)22(28)29/h7,9-10,12-13,17,21H,4-6,8,11,14-16,18,24H2,1-3H3,(H,25,26)(H,28,29)/t21-/m0/s1 INCHIAUX=XNZHZHXZLAOMIP-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356635 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356635 SCANS=13608 64.328041 295226.84375 70.065773 1141345.25 71.061073 552494.625 71.654282 270402.96875 76.199181 321192.15625 80.20919 322217.9375 81.069778 352212.4375 88.081963 294060.3125 88.087471 12859329.0 91.054741 1422895.875 92.550362 1401883.875 92.555893 594052.625 96.974052 324362.25 97.023872 301814.625 98.060112 394880.84375 99.363243 276944.71875 101.147278 368177.5625 105.070168 834876.125 115.110786 3089513.5 116.070717 1187348.375 117.070053 54471824.0 119.085838 431290.90625 131.085495 28031846.0 137.869171 402287.59375 138.443298 337606.375 141.102097 747766.8125 142.133789 1588003.375 145.100937 3312545.0 147.098923 349894.09375 158.092407 707964.1875 158.128677 12726962.0 186.123581 1145309.0 201.147919 257704.78125 201.163513 19897126.0 202.142288 6755944.5 272.236664 521202.625 314.258545 783551.1875 316.226593 540429.0 358.247406 2159689.75 359.316376 1834208.875 403.306244 86028000.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356636 PEPMASS=403.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C23H38N4O2/c1-4-5-6-8-14-20(17-19-12-9-7-10-13-19)18-27-21(22(28)29)15-11-16-26-23(24-2)25-3/h7,9-10,12-13,17,21,27H,4-6,8,11,14-16,18H2,1-3H3,(H,28,29)(H2,24,25,26)/t21-/m0/s1 INCHIAUX=HPVFHLYMYIUSLM-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356636 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356636 SCANS=13609 55.610828 25136.263672 57.10545 34473.644531 70.065964 234999.0625 71.061142 63038.871094 72.081306 41599.460938 87.079597 74794.335938 88.087486 2141700.5 88.093018 60119.386719 91.054764 351145.6875 92.552544 83418.429688 97.101692 45273.074219 98.060707 58168.191406 100.824829 42139.621094 104.751488 39277.140625 105.070381 215900.8125 114.103149 75632.078125 115.054359 83852.929688 115.110703 486647.875 116.071098 206913.0625 117.070099 10095249.0 119.085632 73876.578125 124.402473 33795.664062 131.074829 40092.457031 131.085526 4755656.5 140.118271 59913.230469 141.101959 156367.90625 142.133713 276138.75 145.101013 538573.125 147.099854 71270.101562 158.092346 85058.914062 158.128677 2244020.75 158.141907 84287.9375 159.117661 54470.386719 186.124344 205903.625 201.163635 3786345.0 202.123413 38251.109375 202.142441 1249613.5 202.156586 34192.964844 203.150925 63244.753906 204.830414 35789.730469 272.237061 104072.664062 314.258606 105506.710938 316.226562 105473.429688 324.148163 44402.195312 358.247711 392408.1875 358.285583 53228.121094 359.316895 288298.625 364.174377 40251.792969 385.296204 71873.382812 403.19635 114423.03125 403.306366 14373789.0 403.416565 114761.828125 END IONS BEGIN IONS TITLE=CCMSLIB00016356637 PEPMASS=403.306 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=GNPS-ALKYLAMINES-LIBRARY NAME=dimethylarginine_Alpha-hexylcinnamaldehyde (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCCN=C(NC)NC)C(=O)O INCHI=InChI=1S/C23H38N4O2/c1-4-5-6-8-14-20(17-19-12-9-7-10-13-19)18-27-21(22(28)29)15-11-16-26-23(24-2)25-3/h7,9-10,12-13,17,21,27H,4-6,8,11,14-16,18H2,1-3H3,(H,28,29)(H2,24,25,26)/t21-/m0/s1 INCHIAUX=HPVFHLYMYIUSLM-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:359 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356637 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356637 SCANS=13610 64.328041 295226.84375 70.065773 1141345.25 71.061073 552494.625 71.654282 270402.96875 76.199181 321192.15625 80.20919 322217.9375 81.069778 352212.4375 88.081963 294060.3125 88.087471 12859329.0 91.054741 1422895.875 92.550362 1401883.875 92.555893 594052.625 96.974052 324362.25 97.023872 301814.625 98.060112 394880.84375 99.363243 276944.71875 101.147278 368177.5625 105.070168 834876.125 115.110786 3089513.5 116.070717 1187348.375 117.070053 54471824.0 119.085838 431290.90625 131.085495 28031846.0 137.869171 402287.59375 138.443298 337606.375 141.102097 747766.8125 142.133789 1588003.375 145.100937 3312545.0 147.098923 349894.09375 158.092407 707964.1875 158.128677 12726962.0 186.123581 1145309.0 201.147919 257704.78125 201.163513 19897126.0 202.142288 6755944.5 272.236664 521202.625 314.258545 783551.1875 316.226593 540429.0 358.247406 2159689.75 359.316376 1834208.875 403.306244 86028000.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356638 PEPMASS=451.225 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C23H34N2O5S/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)15-24-19(22(27)28)12-13-21(26)25-20(16-31)23(29)30/h5,7-10,14,19-20,24,31H,2-4,6,11-13,15-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=MHDHGSKRDHKZPJ-PMACEKPBSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:372 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356638 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356638 SCANS=13611 53.073029 53880.25 53.306179 62735.230469 54.37941 54891.421875 81.933861 76201.398438 84.045189 84827.085938 91.054749 664551.3125 92.55365 308142.59375 97.101807 85559.65625 105.070007 435484.90625 115.054672 254012.125 117.070053 27408888.0 119.085907 128877.640625 119.892906 64748.101562 122.027107 704381.375 130.049942 206728.734375 131.08548 11790829.0 142.031723 81481.171875 142.049606 79428.484375 145.101212 1271221.75 155.827805 73032.085938 159.11618 104531.523438 162.342911 72725.804688 188.037628 248291.5625 201.163574 11921047.0 234.042755 248981.953125 241.384125 72935.296875 249.056107 77154.734375 251.07048 394442.90625 350.814819 80020.046875 451.224701 426012.34375 END IONS BEGIN IONS TITLE=CCMSLIB00016356639 PEPMASS=451.226 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C23H34N2O5S/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)15-24-19(22(27)28)12-13-21(26)25-20(16-31)23(29)30/h5,7-10,14,19-20,24,31H,2-4,6,11-13,15-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=MHDHGSKRDHKZPJ-PMACEKPBSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356639 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356639 SCANS=13612 54.39344 33342.230469 74.884079 37870.222656 77.471336 42099.371094 84.04496 113506.648438 88.022072 52569.535156 91.054848 189454.34375 92.547913 77350.335938 92.554153 173888.453125 96.2089 39179.019531 105.07029 41945.316406 114.055107 246837.0 115.054192 92242.523438 117.070091 8645706.0 122.027229 287205.71875 130.049927 148610.671875 131.077866 72812.664062 131.085526 3634769.75 134.02655 262781.65625 142.049805 596150.3125 145.101028 299779.0 147.385544 48021.6875 188.036987 54099.25 201.148163 39010.828125 201.163605 3468293.0 233.058899 49446.507812 251.069473 95914.125 263.069733 158628.328125 330.206757 170759.875 387.236481 49142.089844 451.225952 185727.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016356640 PEPMASS=473.207 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=GNPS-ALKYLAMINES-LIBRARY NAME=gamma-Glu-Cys_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCC(=O)N[C@@H](CS)C(=O)O)C(=O)O INCHI=InChI=1S/C23H34N2O5S/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)15-24-19(22(27)28)12-13-21(26)25-20(16-31)23(29)30/h5,7-10,14,19-20,24,31H,2-4,6,11-13,15-16H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t19-,20-/m0/s1 INCHIAUX=MHDHGSKRDHKZPJ-PMACEKPBSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356640 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356640 SCANS=13613 51.642879 1838.336304 52.16415 1859.242676 52.29261 2012.931274 52.578419 3548.943359 55.623341 2055.878906 56.46244 2133.750244 59.025681 2068.189209 69.668442 2232.896973 81.217987 2552.431885 85.683899 2483.648438 92.551918 18852.599609 104.992638 6991.528809 117.070084 89764.890625 131.085541 49266.648438 144.008743 3682.198975 152.031601 11088.603516 152.081345 27414.037109 165.674759 2785.667236 201.164124 10745.480469 256.025513 4643.712402 273.053864 3075.540039 344.166931 8479.911133 352.187378 35176.652344 455.199799 6407.516602 473.207458 75227.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016356641 PEPMASS=380.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C21H33NO5/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)13-22-18(14-23)20(26)21(27)19(25)15-24/h5,7-10,12,14,18-22,24-27H,2-4,6,11,13,15H2,1H3/t18-,19+,20+,21+/m0/s1 INCHIAUX=FRBHFMFQEDZLSB-DOIPELPJSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1161 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356641 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356641 SCANS=13614 54.97401 10660.056641 64.391281 10841.005859 71.556107 11485.890625 74.269333 10724.032227 81.731239 10703.212891 88.06604 12376.263672 89.126503 11488.352539 91.054787 114736.1875 92.551048 63424.226562 92.556061 14693.012695 97.10173 22983.558594 105.070213 71323.671875 115.054466 42997.710938 117.070129 4936009.0 117.54393 15127.930664 119.085777 17250.039062 131.085556 2076177.625 145.101151 191268.109375 147.091507 12683.68457 159.116287 27892.044922 162.075867 41536.464844 201.163681 2239370.5 209.467361 12350.25293 231.700333 13284.75293 240.175308 22399.734375 242.189697 35042.378906 255.355621 15035.078125 271.671936 13849.228516 344.222076 29454.380859 362.232086 203192.109375 380.243469 100277.890625 END IONS BEGIN IONS TITLE=CCMSLIB00016356642 PEPMASS=380.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C21H33NO5/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)13-22-18(14-23)20(26)21(27)19(25)15-24/h5,7-10,12,14,18-22,24-27H,2-4,6,11,13,15H2,1H3/t18-,19+,20+,21+/m0/s1 INCHIAUX=FRBHFMFQEDZLSB-DOIPELPJSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1084 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356642 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356642 SCANS=13615 54.928909 12355.185547 65.953293 12170.810547 84.633232 14533.553711 87.183167 14663.03418 91.054779 122016.304688 92.550743 76516.523438 97.101318 22066.560547 98.67968 14768.180664 105.070267 77228.53125 106.31649 17586.748047 109.101044 16761.326172 114.334587 13981.745117 115.054482 28537.748047 117.070107 5816534.5 119.085907 25720.367188 126.05249 15313.407227 129.070343 18923.361328 131.085541 2401537.25 145.101273 239622.03125 159.116226 20705.197266 159.675064 17830.419922 162.075607 37963.335938 193.604324 15488.347656 201.163681 2068681.875 220.914505 15569.788086 242.189789 46713.640625 291.980988 16085.077148 326.210846 18433.921875 344.221832 44011.089844 347.275208 16145.619141 362.231598 194237.96875 380.241638 41071.285156 END IONS BEGIN IONS TITLE=CCMSLIB00016356643 PEPMASS=380.243 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glucosamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO INCHI=InChI=1S/C21H33NO5/c1-2-3-4-6-11-17(12-16-9-7-5-8-10-16)13-22-18(14-23)20(26)21(27)19(25)15-24/h5,7-10,12,14,18-22,24-27H,2-4,6,11,13,15H2,1H3/t18-,19+,20+,21+/m0/s1 INCHIAUX=FRBHFMFQEDZLSB-DOIPELPJSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:538 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356643 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356643 SCANS=13616 50.29015 7337.445801 72.963211 6285.609375 73.356323 6096.046387 76.491112 7483.834473 79.528648 6108.191406 84.571854 5833.273926 85.101852 8266.019531 85.613403 5839.494141 91.054718 164351.3125 96.561287 6362.249023 97.101646 23572.777344 105.070229 74662.679688 109.101341 11735.035156 115.054489 35616.164062 115.123207 12159.139648 115.894653 6037.449219 116.061852 7326.025879 117.048317 11163.5 117.070107 5880325.0 117.087463 37949.980469 119.085457 27388.832031 128.836243 6865.416016 129.069901 23946.808594 131.06546 10813.93457 131.085541 2515309.5 131.105728 16034.910156 144.065369 13443.880859 145.089478 11728.566406 145.101059 272202.0625 156.423248 6489.936523 159.11705 33444.128906 162.075821 56709.800781 175.026276 7662.654785 178.280884 6477.727051 201.163651 2401755.0 201.201645 13466.464844 209.702896 7941.085938 230.193268 11787.591797 240.174332 14638.072266 242.190613 75103.609375 254.189056 10564.545898 258.186066 7668.771484 272.20163 17840.574219 284.200684 14461.994141 296.199249 18665.898438 308.199097 7193.483398 326.210785 18656.851562 344.220154 54458.882812 362.232025 459457.0 380.196838 11956.560547 380.242706 175712.046875 END IONS BEGIN IONS TITLE=CCMSLIB00016356644 PEPMASS=508.247 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=GNPS-ALKYLAMINES-LIBRARY NAME=glutathione_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O INCHI=InChI=1S/C25H37N3O6S/c1-2-3-4-6-11-19(14-18-9-7-5-8-10-18)15-26-20(25(33)34)12-13-22(29)28-21(17-35)24(32)27-16-23(30)31/h5,7-10,14,20-21,26,35H,2-4,6,11-13,15-17H2,1H3,(H,27,32)(H,28,29)(H,30,31)(H,33,34) INCHIAUX=IAMIVGKXJBJUTC-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1205 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356644 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356644 SCANS=13617 56.370861 2346.391113 60.140629 2251.646973 65.039337 2521.807373 87.361717 2576.054199 91.054703 5171.571289 92.551003 4459.972168 96.21405 2898.460205 116.819427 2766.389404 117.070053 181313.25 128.575607 2656.68335 130.049103 3440.253662 131.085464 81974.21875 144.47464 2826.199951 145.101013 8253.611328 162.021957 6674.163574 164.610764 2859.580322 179.047989 10053.52832 201.163757 64109.886719 215.571487 3182.542969 225.303452 2640.486572 308.089752 4720.559082 311.140808 3324.288818 508.245422 3755.609863 END IONS BEGIN IONS TITLE=CCMSLIB00016356645 PEPMASS=336.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C19H29NO2S/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-20-18(12-13-23)19(21)22/h5,7-10,14,18,20,23H,2-4,6,11-13,15H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=HSUIAMMIOXVNAR-SFHVURJKSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356645 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356645 SCANS=13618 50.016239 14511.045898 50.290249 14373.307617 51.024071 21735.929688 52.03183 4166.087402 54.72633 4201.710449 55.055069 17448.78125 56.050289 4383.135254 57.07077 10521.525391 58.21262 3913.719727 62.016079 8218.552734 63.023991 24353.359375 65.039581 14530.208008 67.055099 5728.256836 69.07048 11535.323242 71.086388 24315.361328 77.039436 22270.425781 81.070427 22822.794922 83.08609 22969.556641 85.101807 37099.648438 88.022133 152536.1875 88.040283 24464.560547 90.037643 49846.015625 91.054733 688593.625 91.297394 5218.844238 97.101532 96273.890625 100.040268 8109.419922 102.037407 82456.539062 105.070267 334444.4375 109.101433 48886.902344 115.054443 200862.03125 115.062843 7401.290039 116.062569 33939.871094 117.033737 26482.03125 117.036903 20658.994141 117.047691 55244.289062 117.052696 154882.703125 117.05629 135202.6875 117.070107 26713144.0 117.083382 162544.421875 117.087379 190584.71875 117.092392 67722.6875 117.097527 39274.28125 117.101868 29265.853516 117.108032 10564.891602 117.111343 10512.664062 117.126823 8791.304688 118.03228 21778.849609 119.085648 113786.921875 123.116432 29885.732422 128.062393 13625.498047 129.069763 92732.8125 130.077805 15814.848633 131.045746 6503.429688 131.064789 67876.492188 131.085556 11683000.0 131.106155 76280.617188 131.112137 31783.617188 131.117889 16836.177734 131.122833 10584.941406 133.100922 21319.875 134.026932 499248.375 134.037476 13356.022461 136.043137 52467.75 143.085266 12412.761719 145.101059 1076615.0 148.042419 131995.234375 159.116608 110143.460938 201.124908 40006.480469 201.163666 6510114.5 201.193863 34596.554688 201.202774 42772.058594 290.192108 7544.385742 318.186279 5610.916016 318.260132 4264.423828 336.199127 77010.164062 END IONS BEGIN IONS TITLE=CCMSLIB00016356646 PEPMASS=336.199 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](CCS)C(=O)O INCHI=InChI=1S/C19H29NO2S/c1-2-3-4-6-11-17(14-16-9-7-5-8-10-16)15-20-18(12-13-23)19(21)22/h5,7-10,14,18,20,23H,2-4,6,11-13,15H2,1H3,(H,21,22)/t18-/m0/s1 INCHIAUX=HSUIAMMIOXVNAR-SFHVURJKSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:586 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356646 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356646 SCANS=13619 58.338589 2686.039795 65.133087 1996.922974 70.200737 2158.126465 75.026733 2752.302002 80.565269 2184.608887 87.771828 2290.548584 88.021637 3184.527588 88.039917 3996.114502 91.054848 23545.589844 92.552322 11376.294922 102.037567 9179.076172 105.070381 12405.813477 115.054237 6063.31543 117.070122 998867.125 117.087143 5969.680664 118.073212 24934.861328 119.085541 3377.442139 129.070328 4812.568848 131.085556 428150.625 132.088882 12709.481445 134.027145 8944.860352 145.101135 36082.832031 148.042694 23794.78125 159.116989 3337.600098 201.163651 341325.03125 202.166641 13386.333008 224.140472 2599.767578 276.936829 2458.560547 336.201935 6645.556152 336.24939 12161.095703 END IONS BEGIN IONS TITLE=CCMSLIB00016356647 PEPMASS=326.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C21H31N3/c1-3-4-5-7-12-20(15-19-10-8-6-9-11-19)17-24(2)14-13-21-16-22-18-23-21/h6,8-11,15-16,18H,3-5,7,12-14,17H2,1-2H3,(H,22,23) INCHIAUX=LKVWGAXHUWEOGS-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:442 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356647 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356647 SCANS=13620 59.053829 168037.796875 71.086037 182799.578125 86.129753 174795.515625 87.864258 151582.390625 91.054932 1772411.0 92.552856 932146.375 97.101418 255001.046875 105.037483 167265.140625 105.070343 846548.4375 109.076263 854803.75 109.101402 269460.34375 115.054321 460090.6875 117.070084 66780560.0 121.720177 198258.453125 124.08699 1671950.875 126.102783 988825.5 126.393997 195687.28125 127.173264 193981.296875 129.069733 210252.625 131.085495 30911958.0 145.101151 3193965.75 159.116684 262660.78125 162.352753 189166.53125 201.148163 165498.5 201.163467 11751124.0 215.356262 179108.3125 248.936249 164626.46875 309.230591 334857.46875 326.258392 23743102.0 329.72879 208652.65625 END IONS BEGIN IONS TITLE=CCMSLIB00016356648 PEPMASS=326.259 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C21H31N3/c1-3-4-5-7-12-20(15-19-10-8-6-9-11-19)17-24(2)14-13-21-16-22-18-23-21/h6,8-11,15-16,18H,3-5,7,12-14,17H2,1-2H3,(H,22,23) INCHIAUX=LKVWGAXHUWEOGS-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:4587 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356648 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356648 SCANS=13621 54.77248 1656.241211 60.859428 1871.409546 61.945419 1721.88147 70.537621 1913.694092 80.006554 1859.434448 91.054802 3294.368896 92.435516 2067.68335 92.548111 2385.819092 92.5532 6527.554688 93.22451 2032.60498 98.984711 3928.721924 115.054337 2287.626709 117.070068 134199.65625 117.628723 2364.897217 124.087082 4128.358887 126.102654 2623.392334 131.085495 64981.746094 133.101456 5242.836426 138.299072 2182.171387 138.634567 2178.815186 145.101318 8115.827637 201.163391 41286.589844 213.392105 2107.042969 233.550339 2427.18335 246.58403 2205.528809 269.668243 2405.519287 326.258057 64113.4375 326.378479 3681.70752 END IONS BEGIN IONS TITLE=CCMSLIB00016356649 PEPMASS=348.239 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylhistamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN(C)CCc1c[nH]cn1 INCHI=InChI=1S/C21H31N3/c1-3-4-5-7-12-20(15-19-10-8-6-9-11-19)17-24(2)14-13-21-16-22-18-23-21/h6,8-11,15-16,18H,3-5,7,12-14,17H2,1-2H3,(H,22,23) INCHIAUX=LKVWGAXHUWEOGS-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356649 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356649 SCANS=13622 59.462502 1916.348999 64.523331 2201.810303 66.09166 2176.594971 69.070473 3147.89502 70.416481 2148.798584 83.086037 3373.540039 91.054688 2665.645996 96.895927 2352.822266 109.076263 5345.675293 117.070099 102416.125 118.073387 5786.649902 126.10247 13588.880859 126.249222 2250.464355 131.08551 41130.601562 132.08934 2454.512451 145.101044 3999.487305 145.329788 2328.475342 146.068359 3087.654053 201.163513 39448.820312 348.240509 597518.9375 348.331879 38093.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016356650 PEPMASS=370.248 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C22H31N3O2/c1-3-4-5-7-12-19(13-18-10-8-6-9-11-18)15-24-21(22(26)27)14-20-16-23-17-25(20)2/h6,8-11,13,16-17,21,24H,3-5,7,12,14-15H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=MQEBDUGOPUDLQS-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:366 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356650 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356650 SCANS=13623 57.805019 134936.0 58.246071 129714.976562 61.95607 129915.015625 83.060829 367707.875 91.761627 145703.21875 92.553658 643435.375 95.060921 541504.8125 96.062363 372460.25 96.068657 10320901.0 97.076424 2902742.0 99.76899 129623.773438 109.068649 328125.75 109.076332 10758381.0 109.084 293570.28125 110.071587 5854245.0 117.070122 981289.6875 124.087029 26555202.0 125.0709 458589.0625 125.094856 19711428.0 125.105377 146389.0 131.085571 518956.03125 138.034576 134780.65625 141.065598 250241.09375 153.06572 4271255.5 170.093002 210615.703125 249.070602 173748.21875 281.759674 178185.046875 309.232086 392824.4375 326.228241 129693.640625 326.258453 9410620.0 352.238098 451276.46875 370.248383 40464032.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356651 PEPMASS=370.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C22H31N3O2/c1-3-4-5-7-12-19(13-18-10-8-6-9-11-18)15-24-21(22(26)27)14-20-16-23-17-25(20)2/h6,8-11,13,16-17,21,24H,3-5,7,12,14-15H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=MQEBDUGOPUDLQS-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1227 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356651 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356651 SCANS=13624 69.693077 968996.8125 76.088661 1308944.625 83.060753 1844333.125 92.548782 2696998.5 92.554771 2552408.0 93.045326 1115252.875 95.06086 2083764.375 96.062363 2260924.25 96.068687 66108528.0 96.073334 1551339.75 97.076431 19255786.0 102.795464 1261127.5 109.068748 2462735.5 109.076317 70023800.0 110.063881 1666102.75 110.071587 32940004.0 110.077477 798722.375 117.069847 5762005.0 124.087044 182132224.0 125.070847 3987775.75 125.081444 1670846.0 125.094849 130828976.0 131.085251 1318275.625 141.066238 1722815.625 153.065659 24916768.0 153.691391 1376595.125 167.806976 1400522.0 309.231995 1763051.75 326.258423 59958676.0 352.238647 2968137.5 370.248383 286296832.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356652 PEPMASS=370.249 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=GNPS-ALKYLAMINES-LIBRARY NAME=methylhistidine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CN[C@@H](Cc1cncn1C)C(=O)O INCHI=InChI=1S/C22H31N3O2/c1-3-4-5-7-12-19(13-18-10-8-6-9-11-18)15-24-21(22(26)27)14-20-16-23-17-25(20)2/h6,8-11,13,16-17,21,24H,3-5,7,12,14-15H2,1-2H3,(H,26,27)/t21-/m0/s1 INCHIAUX=MQEBDUGOPUDLQS-NRFANRHFSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:610 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356652 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356652 SCANS=13625 69.201851 134463.34375 70.46402 147745.375 81.045486 180810.65625 83.061119 347580.34375 84.932129 169442.671875 92.552231 388558.3125 95.061142 346890.1875 96.059464 220175.796875 96.062424 321415.3125 96.068703 11332658.0 96.07515 211358.203125 97.076447 3006442.25 109.068604 367032.03125 109.076347 12333700.0 110.063873 205616.75 110.07164 6778937.5 117.069794 891108.625 124.087051 28742160.0 125.071037 706698.0 125.094856 19693074.0 131.086014 323986.3125 140.953262 158382.75 141.065384 397907.6875 141.178207 190732.0 148.729904 200318.890625 153.06575 4056460.25 170.092056 436338.625 222.648575 181376.96875 236.635315 165477.375 318.243927 177730.078125 326.258636 8433677.0 352.239105 606407.5 370.248444 37237060.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356653 PEPMASS=292.209 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methylthioethylamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCSC INCHI=InChI=1S/C18H29NS/c1-3-4-5-7-12-18(16-19-13-14-20-2)15-17-10-8-6-9-11-17/h6,8-11,15,19H,3-5,7,12-14,16H2,1-2H3 INCHIAUX=IYACCYNBNDEIRM-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:216 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356653 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356653 SCANS=13626 75.026947 318709.0625 85.10173 133846.5 87.77243 113406.695312 91.054764 1445245.75 92.549629 420840.25 96.836403 102405.78125 97.101448 220691.03125 104.053223 312789.28125 105.070099 852634.6875 109.102013 120739.320312 113.071701 125933.21875 115.054466 558342.9375 116.062378 123829.414062 117.070137 71666088.0 117.087273 458564.4375 119.085457 451005.28125 129.069885 184064.9375 131.085571 30701470.0 131.105804 211761.828125 134.094589 117719.046875 145.101151 3124730.25 159.116516 404594.375 187.330536 105102.242188 201.163681 26447682.0 209.697647 110852.960938 292.210052 580524.625 292.282074 161686.734375 END IONS BEGIN IONS TITLE=CCMSLIB00016356654 PEPMASS=331.274 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=GNPS-ALKYLAMINES-LIBRARY NAME=N-acetyl putrescine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCNC(C)=O INCHI=InChI=1S/C21H34N2O/c1-3-4-5-7-14-21(17-20-12-8-6-9-13-20)18-22-15-10-11-16-23-19(2)24/h6,8-9,12-13,17,22H,3-5,7,10-11,14-16,18H2,1-2H3,(H,23,24) INCHIAUX=VLQUYGGLDBKBQV-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:288 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356654 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356654 SCANS=13627 55.322128 32509.890625 63.02375 40855.835938 64.216652 33657.253906 72.044823 36987.480469 72.08139 38537.699219 80.049263 38442.574219 80.526031 38367.238281 81.07074 51733.949219 87.821793 38517.683594 91.054863 393246.9375 92.549667 223201.09375 105.070137 185889.921875 114.091614 665521.125 115.054428 102034.328125 117.070084 16506838.0 117.087112 110262.59375 119.085701 86666.1875 120.688904 49664.359375 129.069839 66363.554688 131.085526 7393340.0 131.107712 35726.582031 131.109726 40390.226562 131.117767 489891.09375 145.101166 803173.5625 159.117035 87752.335938 167.824707 51060.464844 201.163559 6995302.5 227.39415 45430.722656 312.258362 50515.617188 331.273865 4902450.5 352.228271 49715.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016356655 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCO INCHI=InChI=1S/C18H29NO/c1-2-3-4-6-12-18(16-19-13-9-14-20)15-17-10-7-5-8-11-17/h5,7-8,10-11,15,19-20H,2-4,6,9,12-14,16H2,1H3 INCHIAUX=AYPMMTJJWXPTDK-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:259 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356655 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356655 SCANS=13628 55.825829 24805.496094 57.238529 21556.904297 61.263321 26442.773438 61.875568 24823.857422 73.076691 48885.398438 84.382622 26666.449219 91.054718 331205.21875 92.552139 124448.539062 97.10173 25702.486328 105.070297 182120.203125 109.101639 34613.097656 115.054443 92253.578125 117.052689 99514.007812 117.070084 14931898.0 117.087044 70339.351562 118.073219 74454.15625 119.085747 71762.476562 129.070145 65018.296875 131.08551 6741529.0 133.084305 36264.960938 145.101074 621330.5625 159.117157 65926.085938 201.163574 5821648.5 216.176117 58383.933594 217.17775 107301.570312 243.137421 32104.667969 276.180267 62405.265625 276.231812 1531003.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356656 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCO INCHI=InChI=1S/C18H29NO/c1-2-3-4-6-12-18(16-19-13-9-14-20)15-17-10-7-5-8-11-17/h5,7-8,10-11,15,19-20H,2-4,6,9,12-14,16H2,1H3 INCHIAUX=AYPMMTJJWXPTDK-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1858 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356656 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356656 SCANS=13629 51.833729 1454.048096 65.294533 1813.991699 80.750092 1775.521118 81.699097 1679.444946 91.054893 3250.50708 92.551613 2800.799072 107.243187 1680.375977 116.197121 1987.330566 117.070137 38205.957031 118.074028 3885.659668 118.145554 1589.399536 131.085831 14180.830078 133.101303 7690.192871 154.181473 1939.186646 199.146057 2031.110229 201.163605 2508.554199 276.176422 2319.110596 END IONS BEGIN IONS TITLE=CCMSLIB00016356657 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCO INCHI=InChI=1S/C18H29NO/c1-2-3-4-6-12-18(16-19-13-9-14-20)15-17-10-7-5-8-11-17/h5,7-8,10-11,15,19-20H,2-4,6,9,12-14,16H2,1H3 INCHIAUX=AYPMMTJJWXPTDK-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:2005 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356657 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356657 SCANS=13630 54.966389 1524.664673 70.395737 1884.293701 74.505447 1485.465454 77.518944 1735.497437 92.552429 2321.26709 105.069931 2637.19458 117.070137 95194.210938 118.073418 8120.05127 131.085526 32830.078125 132.089218 5411.080078 133.100876 5592.493652 201.163803 10237.029297 END IONS BEGIN IONS TITLE=CCMSLIB00016356658 PEPMASS=293.258 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=GNPS-ALKYLAMINES-LIBRARY NAME=proanolamine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 2) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCO INCHI=InChI=1S/C18H29NO/c1-2-3-4-6-12-18(16-19-13-9-14-20)15-17-10-7-5-8-11-17/h5,7-8,10-11,15,19-20H,2-4,6,9,12-14,16H2,1H3 INCHIAUX=AYPMMTJJWXPTDK-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:325 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356658 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356658 SCANS=13631 53.171421 1823.01709 53.340981 1877.341675 55.934219 1799.213867 58.065899 8040.426758 68.658653 1834.494995 73.065468 5247.196777 73.076538 2378.968018 81.795677 2058.831543 87.092247 218962.75 87.096443 3355.986816 87.09787 4401.270508 88.076393 9996.193359 91.05468 4332.913086 92.548447 3893.322021 92.553993 4734.17627 109.072067 2294.700195 117.070183 35639.128906 118.073463 30931.830078 125.260551 2205.279541 129.127426 3931.974121 131.085571 17701.607422 132.088913 16207.948242 133.100983 26322.464844 133.544052 1977.835083 144.080261 11073.042969 146.105042 2163.921143 162.127899 3653.273926 187.188187 4191.438965 201.163971 4649.931641 202.167526 18097.224609 216.17485 7075.944336 233.199295 2206.084961 234.127151 2699.489014 260.639709 2461.412109 272.002563 1951.90271 275.248077 19139.970703 276.175018 8697.251953 293.166412 3615.869873 293.21991 70737.242188 293.257782 14992.49707 END IONS BEGIN IONS TITLE=CCMSLIB00016356659 PEPMASS=289.264 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCN INCHI=InChI=1S/C19H32N2/c1-2-3-4-6-13-19(17-21-15-10-9-14-20)16-18-11-7-5-8-12-18/h5,7-8,11-12,16,21H,2-4,6,9-10,13-15,17,20H2,1H3 INCHIAUX=FMXCFMARNSTLID-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:221 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356659 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356659 SCANS=13632 55.05489 6206.827637 57.070648 12727.604492 59.019341 4884.777832 59.061272 76868.945312 63.596828 4307.553711 67.058144 3987.900879 69.070381 7461.057617 69.137527 4275.140625 70.065842 25458.613281 72.081558 10286.081055 74.093513 4742.552734 74.097183 41921.433594 75.464752 4538.996582 79.648804 4569.102539 83.086319 4958.391602 86.097076 9887.378906 87.092262 363896.875 87.096848 3994.842285 87.097954 7004.408691 91.054733 38706.359375 92.553543 5608.337402 93.66069 4377.968262 96.031059 5315.353516 99.432373 4568.168945 100.11235 8182.233398 101.10775 181559.375 105.070084 20978.130859 109.101173 5749.260254 112.11245 10160.273438 115.054497 13178.792969 117.070122 586422.5625 117.076782 5683.942871 117.082191 8759.944336 118.065277 20470.484375 118.073502 34187.210938 119.085487 6665.338379 128.061966 10609.62207 129.06987 114586.671875 129.079102 8927.125 130.065231 70091.460938 131.073059 99674.46875 131.085464 231422.015625 131.093872 5727.487305 132.080673 117008.125 132.088974 11955.948242 143.073563 10668.207031 143.085434 69066.367188 144.08046 9688.119141 145.088333 28282.835938 145.100952 24215.398438 146.096375 27475.224609 157.10083 15450.890625 169.169907 12154.537109 201.163879 146504.546875 202.166702 24932.830078 213.736389 5225.62793 214.15889 217126.890625 216.174591 758311.3125 216.190918 16795.386719 233.200394 5374.012695 280.800781 4676.962402 289.266022 140512.5625 END IONS BEGIN IONS TITLE=CCMSLIB00016356660 PEPMASS=289.263 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=GNPS-ALKYLAMINES-LIBRARY NAME=Putrescine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNCCCCN INCHI=InChI=1S/C19H32N2/c1-2-3-4-6-13-19(17-21-15-10-9-14-20)16-18-11-7-5-8-12-18/h5,7-8,11-12,16,21H,2-4,6,9-10,13-15,17,20H2,1H3 INCHIAUX=FMXCFMARNSTLID-UHFFFAOYSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:1235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356660 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356660 SCANS=13633 54.326321 267563.09375 58.49025 302870.78125 63.8032 261357.921875 70.06601 303800.625 72.081512 6399008.0 80.719673 275131.25 91.054817 1960471.5 92.549744 899524.875 92.555099 603159.875 97.101669 312349.96875 105.070198 1430442.0 107.876007 327698.5625 108.136757 302448.375 115.054619 664461.25 117.070084 101600864.0 119.085426 615039.625 131.08551 45711252.0 133.894287 366215.71875 145.101151 3791682.0 159.11731 432373.59375 201.163574 45291984.0 230.489395 413445.21875 272.23703 3269929.0 289.263458 16157186.0 END IONS BEGIN IONS TITLE=CCMSLIB00016356661 PEPMASS=362.214 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(=Cc1ccccc1)CCCCCC)C(=O)O INCHI=InChI=1S/C21H31NO2S/c1-3-5-6-8-13-19(15-18-11-9-7-10-12-18)16-22-20(21(23)24)17-25-14-4-2/h4,7,9-12,15,20,22H,2-3,5-6,8,13-14,16-17H2,1H3,(H,23,24)/t20-/m0/s1 INCHIAUX=NLGAPGISRFGFGD-FQEVSTJZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:352 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356661 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356661 SCANS=13634 55.564449 46588.628906 74.646912 41838.542969 85.979736 50414.753906 86.647293 52980.175781 91.05484 187186.296875 92.553719 144497.875 105.069946 94890.234375 115.054459 68473.304688 117.070091 9676845.0 131.085526 3749047.25 131.772263 49335.957031 136.698669 44164.257812 145.031494 89261.242188 145.101166 366445.0625 169.3004 51230.519531 169.40509 47629.683594 201.163544 2952767.5 212.166473 49661.0 379.403015 55862.488281 END IONS BEGIN IONS TITLE=CCMSLIB00016356662 PEPMASS=362.217 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=GNPS-ALKYLAMINES-LIBRARY NAME=s-allyl cysteine_Alpha-hexylcinnamaldehyde (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C=CCSC[C@H](NCC(=Cc1ccccc1)CCCCCC)C(=O)O INCHI=InChI=1S/C21H31NO2S/c1-3-5-6-8-13-19(15-18-11-9-7-10-12-18)16-22-20(21(23)24)17-25-14-4-2/h4,7,9-12,15,20,22H,2-3,5-6,8,13-14,16-17H2,1H3,(H,23,24)/t20-/m0/s1 INCHIAUX=NLGAPGISRFGFGD-FQEVSTJZSA-N PUBMED=Alpha-hexylcinnamaldehyde_Amine_Batch5_P7_E4.mzML:scan:193 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016356662 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016356662 SCANS=13635 51.691471 2405.100342 56.846352 2610.834717 81.070717 3321.236816 90.556992 5407.683594 91.05481 159203.453125 91.059418 2458.062256 92.550133 10140.3125 92.555298 2918.593262 95.060898 117988.484375 95.066994 6396.012207 95.823059 2570.500732 96.069382 4244.243164 97.10186 2593.422607 102.011063 20351.574219 102.709213 2616.541504 105.070297 57515.550781 115.054909 6640.326172 116.026489 3640.032227 117.053238 3903.230957 117.070152 835894.75 118.07341 32419.257812 119.076767 13968.837891 119.085793 12583.662109 126.400078 2863.631592 130.030014 5666.996582 131.037109 275807.25 131.051407 4194.991699 131.085602 370454.25 132.089081 15871.706055 133.092285 7885.057617 135.107635 124084.125 143.037048 901602.125 145.033691 6893.020996 145.101196 37032.882812 159.116714 3941.756592 160.044662 14567.047852 160.063599 210302.171875 160.077286 5839.107422 160.102463 18267.472656 162.060608 10080.347656 201.148453 3454.230713 201.163742 217490.484375 202.167084 5557.70166 203.169891 5542.984375 232.205658 13985.207031 344.307037 6314.934082 360.219421 21702.341797 362.116455 9019.513672 362.140472 15382.820312 362.235748 3026620.75 362.330444 19274.166016 END IONS BEGIN IONS TITLE=CCMSLIB00016357356 PEPMASS=220.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(12)13)9-5(8(14)15)2-3-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=NIHMKBDFJHUAQY-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357356 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357356 SCANS=1 50.94574 1720.036743 56.050621 2436.493896 58.832981 1726.520996 64.359909 1869.013184 72.717552 2004.261597 78.390457 2546.851562 79.266487 2002.624268 82.065712 38725.035156 82.540939 1898.522095 84.039902 5998.870605 84.045029 160365.109375 85.02903 26129.181641 90.055496 27925.824219 92.047447 2145.738281 92.342331 2029.438721 92.551407 9575.274414 92.556503 2198.069336 100.233963 2363.490967 102.055359 19803.673828 103.039078 2983.023438 103.280388 1927.561279 105.070358 4343.755859 110.05275 4593.592773 110.060387 102636.460938 114.055511 6566.98291 121.645882 2381.132324 128.070694 465494.84375 131.034134 15872.988281 133.031982 7429.418945 133.084518 3363.338379 137.661362 2284.949707 142.050095 22932.234375 145.049805 3004.831543 146.081116 4263.024414 156.038589 7936.196289 156.065414 1202715.5 156.09169 6439.228516 157.069412 3034.164062 174.076035 1807413.75 174.108063 11719.064453 174.127762 7576.5 184.060776 17519.269531 185.063309 4129.44873 189.073471 7012.279297 192.13765 2430.206055 202.054581 2504.400635 202.070892 11674.007812 220.08139 440950.28125 220.131012 15122.482422 220.205704 71710.726562 END IONS BEGIN IONS TITLE=CCMSLIB00016357357 PEPMASS=220.082 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alanine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO6/c1-4(7(12)13)9-5(8(14)15)2-3-6(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)(H,14,15) INCHIAUX=NIHMKBDFJHUAQY-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357357 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357357 SCANS=2 62.574249 2275.118896 72.080887 2120.581055 75.134193 1804.791138 76.845833 2201.794434 82.065712 20325.308594 84.039886 3346.585938 84.044983 96317.445312 84.048843 1236.364502 85.028999 14462.855469 90.05545 7660.399414 91.054466 2521.567139 92.551888 2132.053223 95.435837 1825.402222 102.055344 8576.875977 105.069962 5284.52832 110.060318 42557.679688 112.112503 2834.427246 114.055313 5140.04248 119.016273 3086.357422 128.060806 4670.65332 128.070663 182820.140625 128.080368 5772.687012 131.034134 5733.050293 132.080917 2484.930908 133.031845 4483.028809 133.083527 2779.310303 142.050003 20346.560547 149.128052 2914.583252 156.065353 776353.125 156.091675 5075.699219 168.935486 2270.012939 174.075974 585526.1875 174.107071 4052.73999 174.126724 4323.649414 184.060333 4577.946777 189.072769 2475.594727 193.703812 2156.373779 202.070145 5318.159668 220.081268 195633.5 220.132767 15281.057617 220.205353 70364.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016357358 PEPMASS=305.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14) INCHIAUX=LMKYZBGVKHTLTN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357358 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357358 SCANS=3 66.858131 1623.984497 67.705963 1554.932007 70.06575 1971.440918 70.595169 1695.273804 92.550377 4603.580566 94.444992 1891.658569 95.060753 3938.535156 116.070747 4969.321777 136.112457 3167.805176 152.118134 9343.006836 166.698151 2045.339722 169.336472 2228.607178 170.042007 2035.760864 178.047379 3184.03125 178.097336 16708.433594 196.058273 4567.549805 196.107742 13358.232422 196.205765 4899.003418 217.087021 2058.449707 224.03038 4870.223633 224.052765 107296.398438 224.101624 16518.802734 242.063217 94495.476562 242.105759 5894.523438 242.154343 7116.439453 242.176178 2126.708984 242.183792 2086.57666 242.210541 27809.615234 242.24765 10061.588867 242.283768 38591.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016357359 PEPMASS=305.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14) INCHIAUX=LMKYZBGVKHTLTN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357359 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357359 SCANS=4 58.077099 133645.515625 60.053539 284828.71875 60.056492 6143893.0 70.062149 303327.1875 70.065903 6229983.5 71.049973 387829.625 72.081497 1241717.375 76.285133 221382.53125 77.664009 151819.78125 84.044937 563756.625 85.02887 335296.5625 87.079567 1623648.375 92.5532 560905.875 95.061241 190022.609375 97.076302 1157430.75 100.075958 333038.625 110.096642 328129.15625 112.087227 3824523.0 113.071167 3126359.0 114.05542 1105949.375 114.102829 3955626.5 116.062973 250462.359375 116.070869 4282997.0 130.050003 4038971.0 130.097519 22304572.0 131.033981 325826.9375 131.129028 882503.375 142.04982 1817025.25 148.060196 538088.3125 153.102356 279981.125 154.086258 1679925.125 156.065552 738459.9375 156.101822 6455898.5 156.114792 213524.015625 158.092346 10301119.0 158.105927 253377.390625 158.211792 179513.046875 159.100342 605215.875 160.108002 746824.0 170.044754 332262.46875 174.111038 4617202.0 175.118866 16199445.0 179.081207 707519.8125 180.112778 497136.9375 181.09697 6199872.5 181.113037 311481.34375 182.081146 3990808.75 182.097229 276706.875 183.112717 920788.1875 184.096588 2679734.25 197.092117 281480.0625 197.139404 211624.875 198.123566 681853.0625 199.107681 997478.625 200.053131 276173.65625 200.091599 40265320.0 202.107178 1756757.375 209.092972 223975.90625 215.150345 1331892.125 217.118729 229772.53125 224.102875 400481.0625 225.086838 3086256.25 226.118134 681822.125 227.102463 5115275.0 228.086334 15784828.0 242.11348 674302.4375 243.097458 2499584.75 243.144882 863550.875 244.128571 294836.4375 245.113129 572820.5 246.096924 10408286.0 252.098785 279432.6875 259.139771 591406.3125 260.124908 437276.53125 263.124603 235279.890625 266.237122 164005.515625 269.124634 892098.25 270.10788 2202475.25 287.134613 41778784.0 288.085968 179460.46875 288.094238 98860.609375 288.118408 3592825.0 305.031616 260688.984375 305.072876 927584.4375 305.08667 620662.9375 305.145172 134169408.0 305.201691 770332.5625 305.217865 922563.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357360 PEPMASS=327.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14) INCHIAUX=LMKYZBGVKHTLTN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357360 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357360 SCANS=5 54.47076 57845.664062 57.265591 52780.027344 60.056469 1513957.125 68.050323 66343.21875 70.062172 117652.53125 70.065826 1607228.0 71.049782 138645.5 72.081543 356699.84375 76.285431 95444.84375 84.045097 102565.554688 87.079498 558243.125 87.893044 54274.355469 89.618179 58248.457031 92.553871 150663.34375 93.366341 66149.414062 95.060966 94087.0 96.043854 67703.351562 97.076561 312049.21875 112.08712 1082495.375 112.687279 61933.1875 113.071182 933950.3125 114.055023 276967.5625 114.102821 1080537.625 116.070778 1307184.625 125.882339 54179.617188 130.049805 1566723.25 130.097473 6604967.5 131.129028 240247.15625 138.75235 57105.464844 139.29483 56519.230469 141.067245 66855.59375 142.05011 554824.25 148.060303 114499.304688 152.972321 64450.699219 153.102478 104108.203125 154.085876 321539.21875 156.065857 109872.921875 156.10173 1814028.625 158.07901 94069.34375 158.092239 2600466.0 159.099838 137516.828125 160.10791 218203.078125 170.04422 90773.242188 174.110992 1713343.5 175.103149 114561.78125 175.118835 4745471.0 175.134399 147082.5 179.081238 391802.5625 180.112732 128256.695312 181.097061 1736654.0 182.080963 1016339.9375 183.112534 188850.53125 184.096603 926616.5625 197.13887 94542.203125 198.123581 173655.96875 199.107742 332240.9375 200.091537 9729082.0 200.111374 106996.84375 202.107239 568499.8125 215.150726 505565.59375 224.103195 112640.554688 225.086838 1151394.125 226.117966 182986.34375 227.102417 1551509.625 228.08638 2960796.0 228.109558 132569.859375 242.113342 208623.078125 243.097137 422942.03125 243.145386 233919.859375 244.128296 73956.890625 245.112671 199338.828125 246.071625 108435.023438 246.096939 2258840.0 246.116882 47733.808594 252.097504 183816.046875 259.139221 215241.90625 269.124542 142069.8125 270.107849 573575.125 271.090424 76106.609375 287.134491 12795689.0 287.200958 93611.359375 288.118347 909395.5 305.05249 93197.875 305.072998 210450.796875 305.14505 36597284.0 305.200714 156388.625 305.217865 274376.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016357361 PEPMASS=327.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(N)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14) INCHIAUX=LMKYZBGVKHTLTN-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357361 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357361 SCANS=6 70.065849 34539.421875 71.981529 4128.562012 75.873482 4575.561523 77.277863 5844.655273 77.859573 5085.89209 82.004303 4766.932617 92.55246 20644.080078 109.026207 17681.884766 112.087242 106867.476562 114.102951 27999.613281 116.070717 5032.803711 124.37986 4605.335938 126.052673 42536.957031 134.068817 177380.8125 134.079117 6688.601562 135.052612 11649.264648 136.036804 36071.179688 136.084457 8638.015625 137.06842 51064.609375 138.052383 70503.71875 139.919983 6685.547852 152.031784 104657.351562 152.078445 6384.728516 153.110657 7493.17334 158.092163 20975.53125 162.049942 8061.768555 162.063705 229710.953125 162.074738 4548.699707 164.0793 9770.594727 166.097534 5348.269043 170.042252 308729.5625 170.053726 4388.283203 177.074249 5267.979492 178.05835 6230.227539 178.083252 25548.617188 179.074585 6256.223145 179.090225 161047.78125 180.058212 10884.166016 180.074158 322609.96875 180.090714 5256.729004 195.110077 10296.078125 197.082611 6079.82959 197.100677 115864.210938 202.096954 5520.850098 205.094711 7518.950195 206.078217 6450.696777 210.036774 13106.728516 219.121338 6426.872559 220.104843 16143.614258 221.089157 62108.894531 222.073288 16316.295898 228.04686 9913.661133 237.131821 29129.705078 246.085602 14010.348633 248.100555 69215.648438 249.084305 836338.0625 250.068359 209476.671875 263.111115 94897.835938 264.095551 18608.917969 265.126862 69693.390625 267.073639 5011.37207 267.094879 229406.578125 267.124054 7389.849609 268.057098 4361.70459 268.078857 209919.296875 273.095306 5611.729004 274.080658 6586.810547 281.121826 82911.140625 285.105682 11976.645508 291.105957 843767.875 292.090027 401170.3125 293.073944 8034.897949 309.043274 17135.679688 309.116516 2230358.75 310.100616 44256.769531 327.127045 1912590.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357362 PEPMASS=305.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-6(9(18)19)2-1-5-14-11(13)15-7(10(20)21)3-4-8(16)17/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,15) INCHIAUX=BZUMXZRZGXIMHD-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1531 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357362 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357362 SCANS=7 57.638611 3632.398193 61.52309 3717.544434 68.38472 3756.378662 69.48288 4397.897461 70.065933 34996.277344 76.43589 5287.416016 77.277771 5620.149414 79.028084 4427.245117 92.551842 7508.553711 92.755898 4486.269043 95.060822 7983.726074 109.026176 23715.013672 112.087303 86247.664062 114.103073 22993.089844 126.052467 41551.390625 130.097015 6647.622559 134.068832 149155.75 135.052536 15256.458008 136.037048 29854.990234 136.083786 5646.221191 137.068558 40327.421875 138.052521 66595.4375 150.967834 7164.815918 152.031693 101451.476562 152.079514 6830.874023 153.110794 11520.464844 158.092041 20582.814453 161.196198 4682.103027 162.049911 9568.139648 162.063629 219651.5 163.048264 5896.796387 164.079056 7174.189941 170.027557 8384.294922 170.042221 207880.09375 174.111038 4597.54834 175.119125 7372.856445 178.058868 5864.435059 178.083344 18376.978516 178.097443 38154.730469 179.090057 132876.484375 180.057892 8879.527344 180.074158 276831.90625 180.086197 5180.476562 182.089432 8431.304688 197.101074 102475.0 205.096695 7439.214355 206.078278 8732.039062 210.036942 42260.496094 211.983963 68496.171875 219.837402 4651.369629 220.105042 9512.753906 221.089325 69086.210938 222.070465 9662.799805 222.088989 9171.932617 223.105301 5935.930664 224.088898 7093.34668 228.047165 32541.009766 229.994385 39258.472656 237.132233 14198.118164 240.09845 9060.750977 246.084427 16169.900391 248.10083 62744.160156 249.084213 658695.25 250.068008 162495.296875 263.111023 67071.25 264.096313 11511.674805 265.12677 49304.859375 267.073822 3985.586182 267.094849 163712.578125 268.077301 195023.515625 281.005951 10836.09668 281.121582 53029.308594 285.10614 10928.578125 286.102905 11068.862305 291.105865 708646.4375 292.063629 4091.833496 292.089783 318870.375 309.04425 7972.798828 309.116516 1638731.75 309.191101 13148.519531 310.100647 36275.796875 327.014801 26408.875 327.126892 1214404.75 330.664581 5202.326172 END IONS BEGIN IONS TITLE=CCMSLIB00016357363 PEPMASS=305.145 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-6(9(18)19)2-1-5-14-11(13)15-7(10(20)21)3-4-8(16)17/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,15) INCHIAUX=BZUMXZRZGXIMHD-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1607 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357363 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357363 SCANS=8 58.077099 133645.515625 60.053539 284828.71875 60.056492 6143893.0 70.062149 303327.1875 70.065903 6229983.5 71.049973 387829.625 72.081497 1241717.375 76.285133 221382.53125 77.664009 151819.78125 84.044937 563756.625 85.02887 335296.5625 87.079567 1623648.375 92.5532 560905.875 95.061241 190022.609375 97.076302 1157430.75 100.075958 333038.625 110.096642 328129.15625 112.087227 3824523.0 113.071167 3126359.0 114.05542 1105949.375 114.102829 3955626.5 116.062973 250462.359375 116.070869 4282997.0 130.050003 4038971.0 130.097519 22304572.0 131.033981 325826.9375 131.129028 882503.375 142.04982 1817025.25 148.060196 538088.3125 153.102356 279981.125 154.086258 1679925.125 156.065552 738459.9375 156.101822 6455898.5 156.114792 213524.015625 158.092346 10301119.0 158.105927 253377.390625 158.211792 179513.046875 159.100342 605215.875 160.108002 746824.0 170.044754 332262.46875 174.111038 4617202.0 175.118866 16199445.0 179.081207 707519.8125 180.112778 497136.9375 181.09697 6199872.5 181.113037 311481.34375 182.081146 3990808.75 182.097229 276706.875 183.112717 920788.1875 184.096588 2679734.25 197.092117 281480.0625 197.139404 211624.875 198.123566 681853.0625 199.107681 997478.625 200.053131 276173.65625 200.091599 40265320.0 202.107178 1756757.375 209.092972 223975.90625 215.150345 1331892.125 217.118729 229772.53125 224.102875 400481.0625 225.086838 3086256.25 226.118134 681822.125 227.102463 5115275.0 228.086334 15784828.0 242.11348 674302.4375 243.097458 2499584.75 243.144882 863550.875 244.128571 294836.4375 245.113129 572820.5 246.096924 10408286.0 252.098785 279432.6875 259.139771 591406.3125 260.124908 437276.53125 263.124603 235279.890625 266.237122 164005.515625 269.124634 892098.25 270.10788 2202475.25 287.134613 41778784.0 288.085968 179460.46875 288.094238 98860.609375 288.118408 3592825.0 305.031616 260688.984375 305.072876 927584.4375 305.08667 620662.9375 305.145172 134169408.0 305.201691 770332.5625 305.217865 922563.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357364 PEPMASS=327.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-6(9(18)19)2-1-5-14-11(13)15-7(10(20)21)3-4-8(16)17/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,15) INCHIAUX=BZUMXZRZGXIMHD-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1608 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357364 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357364 SCANS=9 54.47076 57845.664062 57.265591 52780.027344 60.056469 1513957.125 68.050323 66343.21875 70.062172 117652.53125 70.065826 1607228.0 71.049782 138645.5 72.081543 356699.84375 76.285431 95444.84375 84.045097 102565.554688 87.079498 558243.125 87.893044 54274.355469 89.618179 58248.457031 92.553871 150663.34375 93.366341 66149.414062 95.060966 94087.0 96.043854 67703.351562 97.076561 312049.21875 112.08712 1082495.375 112.687279 61933.1875 113.071182 933950.3125 114.055023 276967.5625 114.102821 1080537.625 116.070778 1307184.625 125.882339 54179.617188 130.049805 1566723.25 130.097473 6604967.5 131.129028 240247.15625 138.75235 57105.464844 139.29483 56519.230469 141.067245 66855.59375 142.05011 554824.25 148.060303 114499.304688 152.972321 64450.699219 153.102478 104108.203125 154.085876 321539.21875 156.065857 109872.921875 156.10173 1814028.625 158.07901 94069.34375 158.092239 2600466.0 159.099838 137516.828125 160.10791 218203.078125 170.04422 90773.242188 174.110992 1713343.5 175.103149 114561.78125 175.118835 4745471.0 175.134399 147082.5 179.081238 391802.5625 180.112732 128256.695312 181.097061 1736654.0 182.080963 1016339.9375 183.112534 188850.53125 184.096603 926616.5625 197.13887 94542.203125 198.123581 173655.96875 199.107742 332240.9375 200.091537 9729082.0 200.111374 106996.84375 202.107239 568499.8125 215.150726 505565.59375 224.103195 112640.554688 225.086838 1151394.125 226.117966 182986.34375 227.102417 1551509.625 228.08638 2960796.0 228.109558 132569.859375 242.113342 208623.078125 243.097137 422942.03125 243.145386 233919.859375 244.128296 73956.890625 245.112671 199338.828125 246.071625 108435.023438 246.096939 2258840.0 246.116882 47733.808594 252.097504 183816.046875 259.139221 215241.90625 269.124542 142069.8125 270.107849 573575.125 271.090424 76106.609375 287.134491 12795689.0 287.200958 93611.359375 288.118347 909395.5 305.05249 93197.875 305.072998 210450.796875 305.14505 36597284.0 305.200714 156388.625 305.217865 274376.0625 END IONS BEGIN IONS TITLE=CCMSLIB00016357365 PEPMASS=327.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Arginine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=N=C(NCCCC(N)C(=O)O)NC(CCC(=O)O)C(=O)O INCHI=InChI=1S/C11H20N4O6/c12-6(9(18)19)2-1-5-14-11(13)15-7(10(20)21)3-4-8(16)17/h6-7H,1-5,12H2,(H,16,17)(H,18,19)(H,20,21)(H3,13,14,15) INCHIAUX=BZUMXZRZGXIMHD-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1532 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357365 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357365 SCANS=10 70.065849 34539.421875 71.981529 4128.562012 75.873482 4575.561523 77.277863 5844.655273 77.859573 5085.89209 82.004303 4766.932617 92.55246 20644.080078 109.026207 17681.884766 112.087242 106867.476562 114.102951 27999.613281 116.070717 5032.803711 124.37986 4605.335938 126.052673 42536.957031 134.068817 177380.8125 134.079117 6688.601562 135.052612 11649.264648 136.036804 36071.179688 136.084457 8638.015625 137.06842 51064.609375 138.052383 70503.71875 139.919983 6685.547852 152.031784 104657.351562 152.078445 6384.728516 153.110657 7493.17334 158.092163 20975.53125 162.049942 8061.768555 162.063705 229710.953125 162.074738 4548.699707 164.0793 9770.594727 166.097534 5348.269043 170.042252 308729.5625 170.053726 4388.283203 177.074249 5267.979492 178.05835 6230.227539 178.083252 25548.617188 179.074585 6256.223145 179.090225 161047.78125 180.058212 10884.166016 180.074158 322609.96875 180.090714 5256.729004 195.110077 10296.078125 197.082611 6079.82959 197.100677 115864.210938 202.096954 5520.850098 205.094711 7518.950195 206.078217 6450.696777 210.036774 13106.728516 219.121338 6426.872559 220.104843 16143.614258 221.089157 62108.894531 222.073288 16316.295898 228.04686 9913.661133 237.131821 29129.705078 246.085602 14010.348633 248.100555 69215.648438 249.084305 836338.0625 250.068359 209476.671875 263.111115 94897.835938 264.095551 18608.917969 265.126862 69693.390625 267.073639 5011.37207 267.094879 229406.578125 267.124054 7389.849609 268.057098 4361.70459 268.078857 209919.296875 273.095306 5611.729004 274.080658 6586.810547 281.121826 82911.140625 285.105682 11976.645508 291.105957 843767.875 292.090027 401170.3125 293.073944 8034.897949 309.043274 17135.679688 309.116516 2230358.75 310.100616 44256.769531 327.127045 1912590.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357366 PEPMASS=263.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H14N2O7/c10-6(12)3-5(9(17)18)11-4(8(15)16)1-2-7(13)14/h4-5,11H,1-3H2,(H2,10,12)(H,13,14)(H,15,16)(H,17,18) INCHIAUX=HULCBRRKIWCSOF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2666 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357366 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357366 SCANS=11 57.638611 3632.398193 61.52309 3717.544434 68.38472 3756.378662 69.48288 4397.897461 70.065933 34996.277344 76.43589 5287.416016 77.277771 5620.149414 79.028084 4427.245117 92.551842 7508.553711 92.755898 4486.269043 95.060822 7983.726074 109.026176 23715.013672 112.087303 86247.664062 114.103073 22993.089844 126.052467 41551.390625 130.097015 6647.622559 134.068832 149155.75 135.052536 15256.458008 136.037048 29854.990234 136.083786 5646.221191 137.068558 40327.421875 138.052521 66595.4375 150.967834 7164.815918 152.031693 101451.476562 152.079514 6830.874023 153.110794 11520.464844 158.092041 20582.814453 161.196198 4682.103027 162.049911 9568.139648 162.063629 219651.5 163.048264 5896.796387 164.079056 7174.189941 170.027557 8384.294922 170.042221 207880.09375 174.111038 4597.54834 175.119125 7372.856445 178.058868 5864.435059 178.083344 18376.978516 178.097443 38154.730469 179.090057 132876.484375 180.057892 8879.527344 180.074158 276831.90625 180.086197 5180.476562 182.089432 8431.304688 197.101074 102475.0 205.096695 7439.214355 206.078278 8732.039062 210.036942 42260.496094 211.983963 68496.171875 219.837402 4651.369629 220.105042 9512.753906 221.089325 69086.210938 222.070465 9662.799805 222.088989 9171.932617 223.105301 5935.930664 224.088898 7093.34668 228.047165 32541.009766 229.994385 39258.472656 237.132233 14198.118164 240.09845 9060.750977 246.084427 16169.900391 248.10083 62744.160156 249.084213 658695.25 250.068008 162495.296875 263.111023 67071.25 264.096313 11511.674805 265.12677 49304.859375 267.073822 3985.586182 267.094849 163712.578125 268.077301 195023.515625 281.005951 10836.09668 281.121582 53029.308594 285.10614 10928.578125 286.102905 11068.862305 291.105865 708646.4375 292.063629 4091.833496 292.089783 318870.375 309.04425 7972.798828 309.116516 1638731.75 309.191101 13148.519531 310.100647 36275.796875 327.014801 26408.875 327.126892 1214404.75 330.664581 5202.326172 END IONS BEGIN IONS TITLE=CCMSLIB00016357367 PEPMASS=263.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H14N2O7/c10-6(12)3-5(9(17)18)11-4(8(15)16)1-2-7(13)14/h4-5,11H,1-3H2,(H2,10,12)(H,13,14)(H,15,16)(H,17,18) INCHIAUX=HULCBRRKIWCSOF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2521 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357367 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357367 SCANS=12 50.551449 1845.414917 58.37759 2261.157471 59.843349 2029.787476 62.602119 2247.022461 64.708473 1894.281616 68.050247 8565.922852 70.026047 2518.357178 70.029533 36855.894531 70.065903 20314.238281 72.381561 2350.765381 82.065742 4155.961426 83.073433 2358.71875 84.03994 3599.821045 84.044983 82240.65625 85.028938 20588.785156 87.055817 28862.896484 88.039787 8918.004883 92.55275 7242.950195 96.045029 7660.416016 99.008469 4319.875488 102.055412 14803.974609 110.060493 10279.458008 112.039742 18126.050781 114.055313 34796.273438 116.070747 56183.796875 117.663712 2532.117432 126.055099 5564.303223 128.070435 16874.212891 130.049835 96578.0625 131.033371 3361.553711 132.081039 4399.217773 133.060806 42186.941406 136.039169 35560.269531 138.054916 10218.557617 140.033783 25040.695312 148.060455 9260.533203 153.065781 11128.557617 153.101654 3416.023926 154.049759 119527.992188 154.085831 3126.915527 156.065338 217902.921875 157.060379 6442.106445 158.044678 220095.890625 171.076172 40216.570312 172.060211 59842.472656 174.076218 4359.49707 181.060608 13022.538086 181.096863 42663.15625 182.011581 7239.277344 182.044678 1066327.875 182.078583 8563.916992 186.02269 2870.827881 186.039658 118273.726562 186.056793 5307.303223 199.051971 2859.438965 199.071121 118873.921875 199.107132 18316.207031 200.055191 429256.96875 200.091568 95613.773438 200.10614 2484.224121 204.050232 170301.421875 217.081726 560526.875 217.126144 12127.976562 218.065567 58167.6875 222.130753 3979.035645 227.066315 31857.564453 227.102097 38995.199219 228.049942 565785.75 228.078949 3291.976562 228.086517 9912.620117 245.076416 74481.71875 245.111847 17728.771484 246.059982 9421.677734 246.097092 36420.800781 246.147766 5755.67627 263.058746 4764.797363 263.087006 132436.625 263.123444 27181.353516 263.25531 3396.743652 END IONS BEGIN IONS TITLE=CCMSLIB00016357368 PEPMASS=285.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H14N2O7/c10-6(12)3-5(9(17)18)11-4(8(15)16)1-2-7(13)14/h4-5,11H,1-3H2,(H2,10,12)(H,13,14)(H,15,16)(H,17,18) INCHIAUX=HULCBRRKIWCSOF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357368 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357368 SCANS=13 52.21574 3733.023926 54.269932 4673.595703 55.019138 7262.860352 55.738991 3757.347168 60.097939 2975.456543 60.370441 3649.404297 62.733292 3134.077637 68.050201 32108.095703 70.026001 4324.495117 70.029518 75343.515625 70.065948 32556.921875 77.039452 3305.464355 82.065742 10601.141602 84.044998 289127.21875 84.048759 5318.601562 85.028992 68279.40625 87.055893 110551.40625 88.039818 14213.758789 92.552841 6465.196777 93.245018 3457.679199 94.105537 3574.296387 95.222054 3143.800781 96.044823 14783.598633 98.023857 4920.481445 99.008507 16291.999023 102.055389 52425.394531 108.044823 13134.734375 110.060371 45518.84375 112.039642 62411.195312 113.090134 3775.0 114.055229 122180.664062 116.03447 7257.924316 116.07093 70071.484375 126.054947 12544.4375 128.070557 51143.292969 130.049927 233730.421875 130.064377 5416.32959 131.034027 9752.928711 132.080719 4534.475098 133.060837 174370.28125 136.030777 3629.139893 136.039246 113395.351562 138.054977 39706.535156 140.034103 87560.90625 144.080124 4981.73877 148.060394 25427.177734 153.06601 49880.761719 153.102158 4852.244629 154.049835 357476.28125 154.063049 3496.791748 154.0858 8075.010254 154.903412 3487.09668 156.065399 451338.375 157.060623 17732.623047 157.818634 3876.620605 158.044754 653290.25 164.0345 8204.708008 168.030106 8669.588867 171.076263 168155.03125 172.04512 7057.852539 172.060257 177494.4375 174.076248 10294.239258 176.054947 6036.282227 181.060928 26761.591797 181.096893 63761.082031 182.011002 21412.134766 182.017914 16473.818359 182.044785 3043634.25 182.070831 14549.524414 182.07843 23957.644531 186.022659 9416.556641 186.039627 370728.4375 199.071243 260190.046875 199.107773 22790.193359 200.055252 1247742.875 200.091599 113566.242188 200.108841 8352.876953 204.050217 582827.9375 217.038666 10857.941406 217.081818 1758816.625 217.125687 21173.320312 218.044235 7262.690918 218.065765 167061.078125 227.065994 11726.880859 227.102371 54639.132812 228.002975 16598.648438 228.013992 8233.009766 228.050049 2132477.25 231.152252 4066.052002 245.076706 125777.820312 245.1129 18106.396484 246.061356 31458.34375 246.09758 47821.621094 263.08728 389179.8125 263.123322 35287.945312 263.25531 4064.389404 END IONS BEGIN IONS TITLE=CCMSLIB00016357369 PEPMASS=285.069 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Asparagine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H14N2O7/c10-6(12)3-5(9(17)18)11-4(8(15)16)1-2-7(13)14/h4-5,11H,1-3H2,(H2,10,12)(H,13,14)(H,15,16)(H,17,18) INCHIAUX=HULCBRRKIWCSOF-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357369 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357369 SCANS=14 60.080818 1642.006714 92.54863 2955.67041 92.55378 4620.145508 101.54261 1924.378418 106.38073 2479.467773 109.026016 9629.911133 110.021744 3075.949951 110.390427 1991.880737 120.989372 2663.726562 137.740906 2202.588623 138.016068 27693.857422 138.052109 2409.485352 152.031906 12407.234375 152.068268 14433.912109 155.042694 17160.857422 155.160141 1936.849976 170.042267 17797.041016 182.04184 4102.165039 195.073868 5187.987305 196.058029 77597.265625 215.970886 2676.150391 223.069275 3812.349854 226.031555 8485.168945 239.063843 4384.624512 250.031769 32701.171875 260.946564 2143.005371 262.022614 3664.853271 267.058258 51563.785156 267.090698 2608.643066 267.095825 3715.940674 268.042511 23452.742188 285.06897 358733.125 285.16214 3039.71582 285.332886 5097.098145 END IONS BEGIN IONS TITLE=CCMSLIB00016357370 PEPMASS=264.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H13NO8/c11-6(12)2-1-4(8(15)16)10-5(9(17)18)3-7(13)14/h4-5,10H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ZLULTKIBSCZNON-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:3150 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357370 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357370 SCANS=15 53.624859 2464.936523 61.535198 2794.842041 69.550819 2850.873779 71.266632 4068.11377 75.006706 2646.99292 75.795303 2300.137939 76.95726 2596.505127 77.152817 3439.77002 78.528847 3716.344482 83.94239 2676.025391 84.931427 3241.760254 90.704514 2910.685547 92.549454 6740.961426 92.555183 5387.035156 109.026329 33987.667969 110.021812 14465.479492 116.157578 2904.126709 120.989769 9862.802734 126.798157 2886.489746 138.016083 209180.15625 138.052155 5484.925293 152.01947 4751.021973 152.031769 83346.140625 152.056717 6103.09375 152.068192 90212.226562 154.034668 6557.483887 155.042618 95691.570312 157.874969 2879.460938 160.26088 3077.635742 170.042236 135152.765625 178.047501 13049.921875 182.042114 26957.603516 195.073669 18540.820312 196.057938 352370.3125 206.04277 4748.442383 218.034378 3298.124512 222.03714 11587.288086 223.069153 12202.183594 226.031967 40452.125 236.043564 3739.195312 239.063843 16795.511719 240.047607 10092.568359 250.031921 220488.796875 262.023254 4735.578613 267.027954 5248.961914 267.058441 293362.375 268.042572 121852.195312 268.071594 5904.940918 285.003296 11604.504883 285.018677 8597.866211 285.068939 1859961.625 285.121857 9658.111328 285.133911 14603.232422 285.334656 5638.749512 END IONS BEGIN IONS TITLE=CCMSLIB00016357371 PEPMASS=264.071 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=GNPS-ALKYLAMINES-LIBRARY NAME=Aspartic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H13NO8/c11-6(12)2-1-4(8(15)16)10-5(9(17)18)3-7(13)14/h4-5,10H,1-3H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18) INCHIAUX=ZLULTKIBSCZNON-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:3512 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357371 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357371 SCANS=16 50.013271 3347.392334 51.861 2582.88208 53.55125 2621.208008 54.515709 3090.675781 55.019341 3884.217041 68.050293 9613.046875 70.029327 9170.604492 74.024544 4374.732422 80.050133 5159.250977 82.06562 5935.470703 84.040733 4676.707031 84.044952 170909.0 84.048843 3216.016113 85.029007 79186.03125 88.035248 2302.189697 88.039818 92744.671875 90.111282 3064.330078 92.55069 6555.936035 96.044853 3715.230957 99.008263 12150.439453 102.055412 12388.767578 103.038918 5686.122559 108.044571 13644.605469 110.060173 26434.384766 111.654282 3484.07251 112.039726 25916.826172 114.055183 37412.511719 116.03434 11687.555664 126.055092 24165.580078 128.070618 25384.550781 130.042114 3077.729004 130.049881 131030.859375 131.034134 17398.787109 134.034378 3905.911377 134.044754 141467.078125 136.03923 103213.71875 140.033966 38780.074219 154.049728 267100.90625 156.065323 145113.796875 158.044678 282235.90625 172.04483 7535.366699 172.060257 283997.125 172.075546 5053.784668 174.075516 4406.327148 182.001633 5125.742676 182.011551 13864.466797 182.044693 2028710.375 182.07048 9076.928711 182.078354 14355.511719 184.370636 3463.538574 186.039581 148311.765625 186.075485 5985.680176 200.017471 5783.060547 200.055161 971646.1875 201.094131 3867.441162 204.050049 269211.03125 204.069931 4951.947754 215.762161 3698.069824 218.065704 1535756.0 228.049927 493351.15625 246.060257 19665.888672 264.071045 762148.875 264.195129 9788.614258 264.232422 4523.989746 END IONS BEGIN IONS TITLE=CCMSLIB00016357372 PEPMASS=278.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c12-7(13)3-1-5(9(16)17)11-6(10(18)19)2-4-8(14)15/h5-6,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YIQUNIKCKCQQCI-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357372 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357372 SCANS=17 51.145111 1833.072998 51.336781 2044.993896 51.429852 1841.182739 51.86314 1796.168213 54.287491 1850.421265 54.51556 2052.549316 57.053669 1960.057739 61.328629 1950.237061 68.050278 2041.365723 70.029327 6803.644043 73.644852 2086.254639 80.049713 2240.613525 82.065437 2960.063965 84.044991 61681.984375 85.028999 45634.933594 88.039841 47454.285156 92.553619 6956.695801 96.045036 2455.437744 102.055397 5906.422363 103.039261 2707.198242 108.045097 3937.034424 110.06015 9301.40918 112.039543 8821.000977 114.055237 10858.303711 116.034218 7680.221191 121.064148 2542.630859 126.054939 10041.803711 128.07077 11039.720703 130.049866 45316.824219 131.033783 6574.250488 134.044754 68676.015625 136.039215 53137.761719 140.034027 18270.083984 145.301224 2439.720947 154.049759 126789.335938 154.059494 2547.011719 156.06543 55277.199219 158.044647 102001.8125 172.045135 5994.811035 172.060211 151423.859375 182.011322 5073.629883 182.044693 821080.3125 185.040649 2779.06665 186.039642 42976.355469 200.055176 350266.53125 204.050156 78891.96875 218.021927 6010.811035 218.06572 802017.4375 228.050049 96251.9375 246.060486 6780.544434 264.071106 304149.28125 264.195007 8574.130859 264.232086 7000.487305 END IONS BEGIN IONS TITLE=CCMSLIB00016357373 PEPMASS=278.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c12-7(13)3-1-5(9(16)17)11-6(10(18)19)2-4-8(14)15/h5-6,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YIQUNIKCKCQQCI-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2690 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357373 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357373 SCANS=18 51.269001 1794.603394 61.464451 2040.87085 84.045013 58037.605469 85.028816 17034.632812 85.043404 3649.468262 85.048264 21288.923828 86.032356 5886.319336 88.03978 15389.166016 92.549454 2804.888672 92.554283 3555.19873 93.894943 2572.409424 95.068916 3106.458984 99.044853 3399.897461 102.055389 14762.744141 103.058693 8139.729492 108.044937 3391.854004 110.059891 3348.692627 112.039726 2802.366943 116.071007 4293.52002 117.054916 5443.438965 120.010803 3123.616943 123.06337 9830.145508 126.055191 6864.557617 129.066635 2856.786621 130.030914 2202.253174 130.033981 5025.918457 130.049927 251213.921875 131.053467 202489.0 132.797226 2365.287598 136.039185 31510.769531 140.034103 7132.570312 140.071075 3110.521729 141.07373 6433.859375 142.086975 2557.483643 145.049438 61855.414062 148.060181 19379.15625 149.063782 16724.800781 150.054916 6780.125977 151.058365 16068.039062 154.049774 51736.207031 156.065353 19004.753906 158.044678 25165.435547 168.065384 176253.28125 169.068924 489735.4375 172.060211 46759.21875 182.044708 296130.5625 186.03952 17632.375 186.075958 53014.871094 186.093338 4990.75 187.079208 6631.929199 194.044373 2391.377441 196.060516 37353.25 197.063858 250615.3125 197.083466 2986.405518 200.041138 3123.369385 200.055222 163539.890625 204.050598 6921.8125 214.070847 115836.46875 214.088974 8943.164062 215.074142 392074.53125 218.047577 5355.333496 218.065704 27985.076172 228.05011 61085.566406 228.072891 2716.54541 231.097092 25686.638672 232.081223 285185.03125 232.101151 201158.59375 232.20755 3452.012695 233.08519 12795.433594 242.085876 4413.444336 243.069153 78708.320312 244.598099 2491.876709 260.072601 3497.908447 260.095978 7715.750977 260.133545 4162.336426 261.080017 8134.679199 276.726257 2739.160645 278.082489 44824.839844 278.110626 190335.234375 278.16983 3062.631104 278.209961 4888.405273 278.246429 5989.282227 279.470184 2437.072754 END IONS BEGIN IONS TITLE=CCMSLIB00016357374 PEPMASS=278.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c12-7(13)3-1-5(9(16)17)11-6(10(18)19)2-4-8(14)15/h5-6,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YIQUNIKCKCQQCI-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2765 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357374 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357374 SCANS=19 54.811668 2088.596191 60.131088 1930.382324 67.036133 2547.627441 74.30246 2225.042969 84.044952 57355.476562 84.081161 3493.533691 85.028992 43825.554688 85.084671 2566.097168 92.552467 3151.424072 94.065742 7359.155273 98.01384 2189.221191 102.055283 41605.636719 103.039207 3623.454834 114.688698 2221.784424 121.065392 2853.423584 122.060204 34940.96875 130.049881 207144.421875 131.033798 10403.371094 132.891937 2507.289062 140.069992 14713.574219 145.049362 3410.877441 148.06041 61085.089844 150.054779 43696.261719 154.048996 2761.576172 167.119492 2417.694824 168.065338 1200424.5 168.095917 8919.070312 169.068695 5153.655762 182.044464 13095.025391 186.076035 62336.386719 196.060349 416868.875 197.063065 3867.589111 200.05574 8559.816406 207.064041 2843.155029 214.07074 532479.375 215.073929 6146.837891 215.110229 3618.394043 232.063919 14410.611328 232.081268 691703.5625 232.206131 3420.371338 242.065598 17978.177734 260.131714 4643.958496 278.086731 544553.3125 278.211487 8114.196777 278.244873 4786.401367 END IONS BEGIN IONS TITLE=CCMSLIB00016357375 PEPMASS=278.087 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamic acid_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H15NO8/c12-7(13)3-1-5(9(16)17)11-6(10(18)19)2-4-8(14)15/h5-6,11H,1-4H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=YIQUNIKCKCQQCI-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2975 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357375 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357375 SCANS=20 55.996368 1665.07666 84.044891 6804.287598 84.40567 1928.170898 85.028999 3099.64502 88.040001 2358.042725 92.552803 3102.847412 100.969879 1806.459473 130.049927 12585.061523 136.039505 8141.35498 145.050064 11702.759766 148.112549 2024.372437 154.04985 9084.454102 156.065811 4841.252441 158.045166 5369.13916 159.016785 2089.985596 168.065475 38623.242188 169.069138 5081.336426 172.060181 13069.071289 182.044693 70301.960938 186.039902 3549.922607 186.075653 13857.316406 196.060165 11292.483398 200.055099 37580.855469 204.050995 3064.770996 214.070419 24171.029297 215.074738 3278.432373 218.065414 4356.076172 228.049622 8388.177734 232.081314 100174.710938 232.104889 4032.012939 278.087006 38125.144531 278.173309 1923.770264 278.211761 3951.500732 278.247162 4851.955566 END IONS BEGIN IONS TITLE=CCMSLIB00016357376 PEPMASS=277.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H16N2O7/c11-7(13)3-1-5(9(16)17)12-6(10(18)19)2-4-8(14)15/h5-6,12H,1-4H2,(H2,11,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=BRAPCANIBVCQTR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357376 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357376 SCANS=21 67.53521 1886.943848 68.529297 1746.739868 74.51992 1658.143188 81.033989 2059.578857 83.974907 1887.798462 84.044884 7023.993652 85.028992 4755.082031 92.547997 2120.298828 92.553062 2959.098389 100.927834 2099.159912 102.055382 6587.981934 106.782967 2388.675049 118.547218 1919.853271 122.060219 4131.916016 130.049698 19508.841797 148.060303 7471.628418 150.055283 3533.526123 159.501404 1935.165649 168.054199 2011.686401 168.065399 99876.367188 168.079834 4676.277344 182.045303 6844.036621 186.076035 8363.535156 196.060501 26778.580078 200.055283 2505.283203 209.886337 2302.394775 213.923172 3151.344482 214.070709 33005.742188 232.08139 100384.320312 232.104858 2799.85791 255.036102 2029.755249 271.986603 1945.745239 278.086975 50182.316406 278.211609 6041.257812 278.247131 4985.060059 END IONS BEGIN IONS TITLE=CCMSLIB00016357377 PEPMASS=277.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H16N2O7/c11-7(13)3-1-5(9(16)17)12-6(10(18)19)2-4-8(14)15/h5-6,12H,1-4H2,(H2,11,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=BRAPCANIBVCQTR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2497 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357377 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357377 SCANS=22 60.933899 2233.24707 71.341797 1901.525391 83.060707 3443.389648 84.0448 3080.023682 92.552933 2310.445068 92.767143 2182.54126 95.06086 54270.457031 101.060043 5410.216309 108.397987 2274.446045 111.055641 3644.506348 111.37281 1951.50293 116.070587 3578.47168 116.078033 2295.916504 120.521843 2047.195801 128.07077 2619.32666 133.076126 3860.433838 145.049423 3296.154785 150.102463 17744.689453 161.070892 8870.03125 170.041077 5025.943359 176.082123 4917.487305 177.089417 3771.300781 177.473328 2168.910645 178.09729 318505.9375 192.112778 30487.226562 208.107742 8128.847656 210.123489 38396.449219 222.087036 169869.625 224.102829 5657.807617 236.053635 3147.055908 236.101883 4558.550781 250.081772 66924.476562 254.113113 52370.390625 254.283813 2862.623047 265.216675 2848.293213 268.092377 123777.710938 282.057892 74629.71875 282.106476 3079.976318 283.265076 3956.608643 300.068207 68267.140625 300.118103 30388.978516 300.289642 9787.691406 300.325287 7354.723633 END IONS BEGIN IONS TITLE=CCMSLIB00016357378 PEPMASS=299.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Glutamine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(=O)CCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H16N2O7/c11-7(13)3-1-5(9(16)17)12-6(10(18)19)2-4-8(14)15/h5-6,12H,1-4H2,(H2,11,13)(H,14,15)(H,16,17)(H,18,19) INCHIAUX=BRAPCANIBVCQTR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2529 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357378 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357378 SCANS=23 50.715832 1722.217163 58.409191 1761.903198 75.209808 1790.194946 92.551483 2847.001709 95.06076 11850.491211 121.064056 2369.717041 137.339005 2185.553711 150.102051 2344.937012 161.070709 3449.429199 170.042374 2530.999756 178.082687 4179.196289 178.097336 56970.734375 192.113373 5537.838379 210.123947 9016.077148 219.04834 2163.13501 222.086761 30395.837891 236.052032 3269.251953 242.310883 2156.030029 243.68013 2166.053955 250.081833 13796.416016 254.112778 11095.391602 264.047913 2061.369141 265.216003 3328.99585 268.092468 22276.923828 282.05777 55949.679688 283.263977 2586.818604 300.068451 53305.964844 300.118988 5401.73291 300.289398 4959.89502 300.325165 4836.109863 END IONS BEGIN IONS TITLE=CCMSLIB00016357379 PEPMASS=206.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glycine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NCC(=O)O)C(=O)O INCHI=InChI=1S/C7H11NO6/c9-5(10)2-1-4(7(13)14)8-3-6(11)12/h4,8H,1-3H2,(H,9,10)(H,11,12)(H,13,14) INCHIAUX=YITYVXUAFSMRJI-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2459 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357379 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357379 SCANS=24 50.608761 1897.774414 53.718071 1642.551514 54.430931 1909.710205 66.730583 2025.35791 78.62307 1932.868774 81.089867 2199.432861 84.044983 31364.761719 84.081421 37663.644531 85.028954 8493.4375 92.553993 4946.870117 102.055237 14349.016602 116.070557 2634.552734 122.059868 6808.865234 122.306427 2253.692383 130.049866 233915.171875 130.086136 11111.777344 140.070496 4871.618652 142.087677 2933.502197 146.096298 9882.051758 148.060287 21830.447266 150.054932 16173.855469 150.398849 2229.313232 167.081848 2815.875977 168.065353 398559.9375 170.081848 2048.950439 171.083862 2699.448242 174.121368 2435.626709 179.360733 2311.768555 181.096191 3924.656006 182.044388 4297.32373 185.092422 3303.339355 186.076126 6004.339355 195.112534 13817.099609 196.060303 164640.328125 196.096741 4912.031738 213.086456 5422.676758 213.123138 3390.780518 214.07077 264180.65625 214.106644 28352.886719 227.099991 2860.770264 231.097305 136737.859375 232.081619 4859.334961 241.080963 2809.965332 241.117691 7622.810547 242.065598 44555.648438 242.102509 3055.034424 259.091003 4327.664062 259.12851 23967.261719 259.1828 2488.114502 260.077667 4335.085449 260.112488 10646.401367 277.102814 122698.53125 277.138275 18857.273438 277.167938 4391.773438 277.271851 4081.427246 END IONS BEGIN IONS TITLE=CCMSLIB00016357380 PEPMASS=305.134 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=GNPS-ALKYLAMINES-LIBRARY NAME=glycylvaline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)[C@H](NC(=O)CNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C12H20N2O7/c1-6(2)10(12(20)21)14-8(15)5-13-7(11(18)19)3-4-9(16)17/h6-7,10,13H,3-5H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t7?,10-/m0/s1 INCHIAUX=GSTAANPDMRPTFH-MHPPCMCBSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357380 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357380 SCANS=25 50.47953 1696.386108 68.261658 2418.5354 70.880074 2045.129761 71.22245 2118.769775 80.774017 1992.100708 82.515923 2191.677002 84.045036 34143.511719 84.081413 48036.859375 85.028976 11442.181641 92.549431 5384.605469 92.555237 5059.544922 94.065971 2270.200439 102.055351 13601.514648 116.070793 8328.856445 122.060143 10514.839844 130.049896 328157.5 130.08606 14414.5625 140.069992 5519.734863 142.08638 7816.835938 145.049866 5132.467285 145.588242 2353.570068 146.096436 9523.59375 148.060272 24733.964844 150.054947 22484.78125 154.049805 3798.281494 156.06456 3695.36377 158.046143 2938.251465 167.080658 2420.362549 168.065369 515682.5625 181.097153 5978.935059 182.044785 16998.837891 185.091705 5643.314453 186.076279 9218.97168 188.070129 5352.182129 188.091873 6938.975586 195.112396 18319.673828 196.060349 255901.8125 196.079086 4182.758301 196.089096 3625.456299 196.097488 5558.554199 198.351486 3003.148438 199.07103 5897.294922 200.055801 3515.486084 213.087006 3665.511475 213.123367 9724.255859 214.070831 492527.46875 214.106842 46890.4375 218.065048 3387.649414 227.101593 4162.032715 228.049988 7597.265625 231.097321 185675.4375 231.134079 4650.964844 232.081741 8083.628906 241.118103 16230.427734 242.065384 68911.867188 259.092407 6336.976074 259.128601 48948.945312 260.07666 7225.456055 260.111664 11905.294922 271.884125 2330.223633 277.102692 202506.328125 277.138367 34655.78125 277.167694 5618.817871 277.269806 2387.510986 END IONS BEGIN IONS TITLE=CCMSLIB00016357381 PEPMASS=286.103 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=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C11H15N3O6/c15-9(16)2-1-7(10(17)18)14-8(11(19)20)3-6-4-12-5-13-6/h4-5,7-8,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=RONAQQPUMSDGTJ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1525 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357381 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357381 SCANS=26 57.396648 1740.901245 61.330879 1681.390137 63.427181 1894.531128 67.552689 1913.762451 81.73822 1860.329224 86.583611 2273.04541 92.551437 3938.702881 106.026733 3127.138428 114.102943 2041.574219 124.036911 12356.204102 144.28186 2208.606689 151.047394 10487.210938 152.031708 20613.345703 163.184097 2012.739746 169.057938 16358.914062 204.406479 2688.498779 209.08963 3725.086426 210.0737 3263.441406 235.068588 4290.877441 236.052353 23213.648438 237.084579 7751.371582 238.715546 2385.983398 253.078659 5258.427246 254.062531 3472.455566 263.06369 6264.20459 264.046906 20344.458984 276.039795 2703.651855 281.042908 3935.835938 281.074066 98229.070312 281.105682 3466.623535 282.058167 70384.890625 286.864471 2271.359863 299.084625 202979.96875 299.111755 6818.731445 299.284607 2761.832031 299.349792 7433.956055 END IONS BEGIN IONS TITLE=CCMSLIB00016357382 PEPMASS=308.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Histidine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1cnc[nH]1)C(=O)O)C(=O)O INCHI=InChI=1S/C11H15N3O6/c15-9(16)2-1-7(10(17)18)14-8(11(19)20)3-6-4-12-5-13-6/h4-5,7-8,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20) INCHIAUX=RONAQQPUMSDGTJ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1520 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357382 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357382 SCANS=27 55.838451 1464.117432 67.447731 1785.07019 78.677391 1633.28894 90.938957 2194.536377 92.552582 3349.794434 106.026428 2294.618652 124.036827 8780.917969 126.353539 2242.459473 151.04776 7637.64502 152.031799 14536.556641 169.058197 7587.59668 170.042358 2050.984375 236.052612 22368.414062 237.0849 2679.59668 239.861404 2196.899414 245.785095 3023.279053 263.063538 4523.74707 264.047394 17453.167969 281.074554 64575.222656 281.110016 7267.368652 282.058258 45438.0625 299.084869 104829.0 299.119934 8765.731445 299.350067 5670.258301 306.991028 2301.652344 END IONS BEGIN IONS TITLE=CCMSLIB00016357383 PEPMASS=248.059 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=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C9H13NO5S/c11-7(12)2-1-5(8(13)14)10-6-3-4-16-9(6)15/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5?,6-/m0/s1 INCHIAUX=MCGLEWPMJKHLNS-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1103 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357383 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357383 SCANS=28 54.195671 1795.171509 56.72784 1718.795898 57.070229 2089.503906 59.891319 1900.965088 63.041351 2124.445068 65.996033 1786.89624 68.050194 29785.832031 74.060738 4585.842773 76.040024 14892.512695 84.039848 3444.746094 84.04496 80366.929688 84.08139 2370.066406 84.208023 2170.650635 85.028961 39215.828125 91.054703 7908.946289 92.553413 3951.279053 96.044853 88250.820312 96.051163 3417.174805 102.055122 5091.85498 111.112373 2137.202393 112.797531 1866.593506 114.055191 623413.625 130.086136 5038.714355 131.033676 9462.855469 132.065399 4980.883301 133.031616 8881.276367 140.070663 5791.485352 142.049805 1717107.75 142.072983 11157.847656 147.064163 4350.146973 148.111343 2658.276367 150.12764 4879.51709 158.081085 9256.283203 160.060287 881995.5 160.095657 3556.783447 160.113251 3650.518066 160.132507 4905.549805 163.338593 2025.673462 170.029816 3801.813232 170.044617 88703.203125 171.764923 2352.819336 178.089569 32914.53125 178.122513 11463.582031 188.055023 46580.277344 188.073364 12857.567383 189.074249 12981.986328 204.086014 3108.248535 206.065796 199952.109375 206.082748 9184.223633 206.11853 16968.501953 206.136139 10068.478516 206.153473 2882.068604 206.172302 3422.631592 206.190002 44674.230469 206.207718 3916.472168 END IONS BEGIN IONS TITLE=CCMSLIB00016357384 PEPMASS=270.04 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Homocysteine thiolactone_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(N[C@H]1CCSC1=O)C(=O)O INCHI=InChI=1S/C9H13NO5S/c11-7(12)2-1-5(8(13)14)10-6-3-4-16-9(6)15/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5?,6-/m0/s1 INCHIAUX=MCGLEWPMJKHLNS-GDVGLLTNSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1136 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357384 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357384 SCANS=29 53.576012 1501.351562 56.050251 3907.841064 57.070751 2002.212646 61.011379 8122.342285 63.313129 1314.662354 63.961159 1441.365601 64.905411 1450.649658 65.521362 1527.411133 67.319717 1536.267456 68.551971 1571.719116 69.413078 1519.886353 70.065964 1554.235229 76.909508 1535.206909 82.06649 1737.266724 83.475479 1601.896118 89.042519 156397.53125 89.047287 2374.632324 90.037743 16858.773438 91.054779 8730.172852 92.552353 3185.915527 100.022072 2200.591797 102.037338 1723.440552 104.053223 22988.855469 112.111977 3593.611816 116.053268 2102.22583 118.032143 4874.01709 125.106812 2622.20459 127.13382 1904.244141 130.068695 2743.998535 132.047623 6444.327637 133.031738 39763.445312 140.117935 4667.57959 144.084106 55746.992188 144.092316 1101.971191 146.099686 33702.324219 147.117233 3432.616455 150.058273 22271.990234 150.12796 3189.337646 152.13504 5128.437012 158.063385 4094.970215 158.117249 3376.327637 160.115067 11613.644531 160.132431 3157.241943 163.115234 5505.383789 168.110046 2376.788086 177.130432 3001.429199 178.055969 3440.128418 178.071808 93741.507812 178.088623 6912.434082 179.1465 2365.110596 184.431458 2098.317627 188.057632 3598.768311 188.073807 6952.471191 206.066757 70016.304688 206.084274 6450.070801 206.120392 88867.125 206.138474 2774.730713 206.174835 2416.235596 206.190186 46907.878906 END IONS BEGIN IONS TITLE=CCMSLIB00016357385 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-3-6(2)9(11(17)18)12-7(10(15)16)4-5-8(13)14/h6-7,9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7?,9-/m0/s1 INCHIAUX=DLCCVZVFJMUSBC-LXZQMHNESA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1118 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357385 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357385 SCANS=30 55.005119 3923.797607 55.0191 5178.970215 57.0345 7939.789062 58.924271 2999.025879 59.049992 4873.015625 62.088551 3239.410156 68.050438 11900.447266 72.08152 69041.632812 84.04496 27742.078125 85.028999 926806.875 85.039726 5464.891602 85.045883 23086.162109 86.032219 10172.387695 93.077927 3437.890869 96.044968 14360.137695 102.05616 4026.106689 103.03936 159358.65625 103.045181 4523.124512 113.023514 4774.552246 114.048866 3570.053223 114.055191 194149.953125 118.086571 21390.798828 124.03933 20499.373047 129.025558 5074.753418 129.035385 174102.828125 131.033905 76759.023438 139.019623 15639.753906 142.049835 1254781.25 144.081161 20096.589844 146.049393 16699.279297 146.309586 3885.772949 147.045761 1032303.0625 151.038757 3346.797119 156.034363 5137.776855 157.030121 359456.40625 160.06015 71695.375 167.051208 5427.458008 170.014587 5005.211426 170.044662 889891.75 174.044327 60267.292969 175.008774 24099.900391 175.04068 4123907.25 175.072433 25329.4375 175.107513 7367.590332 177.045776 8098.728516 178.097595 5499.312012 183.138824 3958.75415 184.096558 13512.694336 188.071014 5933.806641 193.051102 6460.619629 195.046494 7930.48584 195.112839 22899.916016 213.05603 13218.807617 213.123306 11578.836914 222.086151 6879.458496 241.092758 8867.546875 241.118011 304021.34375 241.143265 8363.825195 250.082504 6048.935547 254.801727 5052.102051 259.061951 74183.28125 259.128174 24087.056641 269.046021 386780.59375 269.077545 7292.570312 269.109985 34450.417969 277.071167 10223.731445 278.094147 16751.316406 287.057129 108572.117188 287.123108 35993.808594 305.066986 124345.421875 END IONS BEGIN IONS TITLE=CCMSLIB00016357386 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-3-6(2)9(11(17)18)12-7(10(15)16)4-5-8(13)14/h6-7,9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7?,9-/m0/s1 INCHIAUX=DLCCVZVFJMUSBC-LXZQMHNESA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2104 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357386 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357386 SCANS=31 50.444439 214598.078125 60.201851 221267.453125 66.820107 254976.390625 67.022057 270609.4375 68.050194 255385.921875 82.053551 752110.8125 83.061127 1517778.375 84.044952 1684264.75 85.028938 237676.6875 89.774223 267546.53125 92.54982 498815.5 92.555183 300474.40625 95.060837 36116608.0 96.044922 626839.75 97.161774 258015.125 102.055138 244260.53125 109.063606 476217.90625 110.071533 1767045.625 111.05555 1831924.0 112.087563 1418058.75 114.054863 377971.53125 130.049362 436533.9375 130.71611 281127.34375 133.075974 3006053.25 139.05011 885262.3125 150.102539 11256178.0 155.068436 748665.5 156.07637 662220.8125 158.04422 322034.21875 161.07077 8046628.0 167.080704 270656.59375 176.081589 2027600.125 178.064987 1289861.125 178.07251 720517.0625 178.097321 175033296.0 178.12941 1079688.0 194.092682 1577426.875 196.107971 11064580.0 222.087082 92404272.0 224.102646 4332453.5 237.944763 290445.71875 240.097595 19612238.0 250.082092 5043144.0 268.092438 121611168.0 268.151398 746145.125 286.103058 10246584.0 286.135376 347557.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357387 PEPMASS=262.128 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=GNPS-ALKYLAMINES-LIBRARY NAME=Isoleucine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC[C@H](C)[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H19NO6/c1-3-6(2)9(11(17)18)12-7(10(15)16)4-5-8(13)14/h6-7,9,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)(H,17,18)/t6-,7?,9-/m0/s1 INCHIAUX=DLCCVZVFJMUSBC-LXZQMHNESA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1811 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357387 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357387 SCANS=32 51.28532 6032.687988 51.874931 7322.068848 60.0564 12011.185547 74.707733 7338.479004 92.550827 34614.285156 92.556107 9126.620117 95.558678 7686.475586 96.906952 7470.658203 100.782043 7990.33252 109.026016 13618.518555 111.976257 8164.069824 114.249443 8610.435547 117.041977 9718.555664 130.097763 14474.179688 131.101471 16067.443359 132.05307 81269.820312 133.037292 234164.34375 143.803055 8009.548828 152.03154 44122.878906 156.315857 9509.204102 161.031693 12888.069336 162.039886 14820.43457 163.047623 36086.714844 170.042114 74576.234375 170.452728 7941.5625 177.050827 56428.890625 178.042648 15205.143555 178.058563 505396.96875 178.069946 10947.708008 200.079163 224778.421875 201.094666 9841.099609 202.095963 13639.59668 203.09993 33217.238281 218.068375 16181.148438 218.089859 395899.5 226.031342 13697.928711 244.069 578136.3125 246.084106 85856.226562 249.104858 15390.322266 262.055267 7271.327637 262.079529 332229.5625 272.064087 51662.46875 280.657288 8922.21875 290.074371 3467855.0 290.142792 66342.445312 304.286011 9608.910156 308.0849 3558385.75 308.153076 197605.03125 308.182526 6448.606445 318.540131 8866.119141 END IONS BEGIN IONS TITLE=CCMSLIB00016357388 PEPMASS=277.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-6-2-1-3-7(10(16)17)13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=WPIOFHZYPRQWBV-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357388 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357388 SCANS=33 50.512581 556311.5625 55.01897 466942.96875 56.05032 1145881.25 59.887661 377081.53125 61.06493 394757.375 73.011147 2104463.25 78.94416 343489.21875 84.044991 5818831.5 85.029037 9121200.0 90.037811 1686949.875 92.551277 1355182.125 93.166893 447385.59375 94.065613 2671148.5 100.013206 353941.84375 102.055389 1819806.5 110.060287 8195103.5 118.032501 2891751.25 120.498512 399159.96875 122.06015 4548856.0 128.052704 1846671.875 128.07045 688615.6875 130.049911 11470512.0 131.033859 989154.25 140.07045 11154226.0 140.080734 815011.6875 148.061081 1995631.0 156.021362 588092.5 156.047638 109154472.0 156.065384 3381579.5 156.075378 571038.125 157.031525 4439772.0 168.035446 2256116.75 168.06543 335935328.0 168.095108 1955126.125 174.042374 532634.25 174.058228 33584044.0 184.042557 28793238.0 186.06012 573391.1875 186.07605 12362815.0 186.092972 482839.5625 202.013901 1282518.125 202.022858 629701.125 202.053101 190955312.0 202.09198 1380891.875 220.063644 83573696.0 230.047989 67657176.0 248.058441 52702980.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357389 PEPMASS=277.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-6-2-1-3-7(10(16)17)13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=WPIOFHZYPRQWBV-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357389 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357389 SCANS=34 52.851101 1577.048584 55.79565 1529.970703 61.595459 1654.596436 63.736351 1794.441284 71.982803 413503.84375 72.97998 2171.040771 72.986237 2398.758057 76.628304 1845.803589 86.007713 2627.293213 86.015411 182463.75 92.550117 10098.776367 104.992912 2356.353271 127.883232 1975.709839 143.024323 2099.459717 144.008301 3200.095215 144.010315 1761.287109 144.020203 142029.734375 162.030472 2111.864014 163.235916 1820.29541 185.047119 2256.082764 190.393036 2535.11499 197.568451 2283.988281 207.023804 5604.281738 252.029816 25254.023438 270.040466 51973.382812 270.108521 2753.491943 270.31665 7052.750977 END IONS BEGIN IONS TITLE=CCMSLIB00016357390 PEPMASS=299.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-6-2-1-3-7(10(16)17)13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=WPIOFHZYPRQWBV-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357390 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357390 SCANS=35 54.01646 7246.318848 55.055328 4005.838135 56.050419 24596.572266 59.803219 2798.771729 63.352421 2660.563721 65.517662 2516.509521 68.050499 3264.955078 69.046402 2520.786865 70.065857 60939.5625 71.074059 3453.341309 72.081619 20333.625 73.011147 14754.775391 84.044952 30722.390625 85.023857 3180.679688 85.028976 104180.945312 87.080963 5488.630371 92.550598 7644.734375 94.065788 10592.894531 95.085823 3515.518555 95.463074 3024.804932 96.0812 4577.716797 98.060463 19130.837891 99.044357 5990.620117 100.09301 5863.077637 101.00589 4935.906738 102.055267 8043.246582 103.039436 6067.093262 104.053192 86129.5 107.049637 2716.593018 109.092178 12424.560547 110.060318 40447.894531 110.088692 11375.374023 110.096657 17402.210938 111.026558 10326.647461 113.023613 4227.970215 116.070824 26333.453125 117.054947 7308.239258 118.086502 8908.075195 122.060257 20111.181641 126.107384 11011.389648 126.137337 3087.767578 127.03894 3245.718506 127.103813 10485.175781 128.053436 14071.231445 128.070343 9706.399414 130.049789 32832.371094 131.033798 13222.211914 132.033127 4665.702637 132.047745 285043.8125 133.031891 23994.347656 136.102844 24989.214844 137.099152 32369.345703 138.091263 106198.507812 139.020966 9649.03125 140.070251 28759.195312 142.068436 16710.4375 142.086502 8411.783203 144.06546 68620.132812 144.080704 12948.671875 145.049438 110192.703125 145.084351 30898.191406 150.057968 11951.746094 154.086105 22569.734375 154.114746 4905.56543 156.047607 749864.8125 156.065384 15474.738281 156.065704 17138.830078 156.092209 5296.01709 156.101761 234511.765625 156.11467 7197.790527 157.03157 15013.554688 162.075699 13276.413086 163.074921 11956.106445 167.070099 73797.25 168.065353 978048.125 168.174591 5853.0 170.048553 6486.556641 170.063248 140947.609375 170.076492 3689.565918 170.117386 93887.773438 171.047165 45639.605469 172.059692 5406.077637 178.090088 6145.498047 181.085632 32804.757812 182.081146 6163.397461 184.042618 216707.21875 184.096695 44551.863281 186.058197 4871.65918 188.073807 938362.0 191.069168 5304.632812 198.058914 10635.696289 198.112366 367282.6875 198.131149 7334.934082 200.091553 197019.90625 202.03688 9999.392578 202.05307 347023.5 202.092957 6485.686523 202.107147 203990.515625 209.060654 5991.397949 209.080719 150614.890625 214.179001 3416.376465 216.025314 19076.730469 216.068756 2996897.0 216.105164 18256.007812 216.122757 1042870.4375 216.175415 16881.384766 218.175262 6114.812988 223.105759 7326.265625 227.090912 22547.666016 230.014236 4124.379395 230.047958 224291.53125 234.079163 722299.0 234.128082 4262.350586 244.03772 4408.735352 244.063538 208475.15625 244.089539 3828.058838 245.145187 5866.598145 262.074127 985422.875 262.128143 336075.1875 262.181488 62584.109375 262.254059 25469.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016357391 PEPMASS=299.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-6-2-1-3-7(10(16)17)13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=WPIOFHZYPRQWBV-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357391 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357391 SCANS=36 54.029911 2221.910156 55.055481 6471.34375 56.050259 2136.269775 61.011478 5963.958496 72.081467 19016.710938 81.034126 85314.289062 84.044991 30047.267578 85.029037 11946.392578 92.550163 8376.996094 92.555191 3004.123779 95.013023 3132.798828 99.044662 5310.661133 101.059776 4019.872314 110.059952 2472.131836 110.096733 17147.103516 113.023407 2743.02124 114.055359 2978.542969 115.021347 9025.514648 116.070869 29264.712891 117.055122 19658.960938 118.065514 4613.154785 127.039017 3785.801514 130.049927 33844.328125 132.08017 2953.516602 138.091278 69872.195312 140.070419 7782.432617 142.049667 9673.106445 145.049484 177185.25 156.04776 28248.033203 156.066177 3595.893311 156.08873 4094.552979 156.101852 181650.5 158.044296 5225.600586 166.031921 10422.652344 167.033905 8193.779297 168.065399 204905.34375 170.117386 320757.125 172.060196 6210.131348 184.042953 12372.462891 184.096695 680134.625 184.130585 3875.714111 188.073196 13504.382812 188.127121 4603.335938 189.138336 8870.010742 195.029449 10789.853516 200.090363 5754.919922 202.053131 38215.863281 206.081604 5930.431152 212.038055 12612.634766 213.037933 2666.021973 214.070801 119020.984375 214.087128 2498.1521 216.048462 3415.633545 216.068848 60265.738281 216.122879 1247951.5 216.216415 2711.034668 216.569275 2857.560547 218.064896 2949.808594 227.054749 3166.014648 228.085007 12435.513672 230.048203 24177.84375 234.079193 19331.193359 244.063522 58567.34375 244.118576 2798.054443 245.14534 17473.066406 262.072266 12596.732422 262.128265 507606.40625 262.1745 3898.309082 262.185089 4904.0 262.252441 10026.375 END IONS BEGIN IONS TITLE=CCMSLIB00016357392 PEPMASS=277.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=ZDGJAHTZVHVLOT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1527 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357392 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357392 SCANS=37 51.106392 2509.410156 54.02993 6599.37793 57.791611 2059.19165 60.171101 2316.039307 64.561073 2179.65625 68.050133 3016.162598 69.070633 37422.957031 70.066063 4287.82959 80.250053 2254.025635 81.07177 2490.532959 84.039864 3079.028564 84.044991 72213.390625 84.049797 5538.491699 85.029053 27855.96875 85.089149 8788.611328 86.096977 64176.277344 86.102112 5622.491211 90.977219 5267.921387 92.549454 3755.111816 92.554527 3164.388184 96.044838 16178.916016 102.055344 59212.011719 103.039383 4721.412109 105.069893 4333.426758 107.238907 2511.974609 114.055191 51699.011719 118.06559 7677.999023 124.112358 5524.927734 128.980316 2816.233887 130.049896 405539.5625 131.033829 11893.138672 132.101959 23915.5625 142.04985 174924.015625 145.165009 2932.19458 148.060379 22029.119141 152.106934 72580.75 156.065735 6769.873047 156.102036 2980.102295 168.06636 3561.236328 170.117386 626152.625 184.096786 3897.387939 188.127716 12765.462891 189.139374 9720.012695 198.112366 318365.4375 214.070831 5294.063965 216.122879 3027705.0 216.166458 17896.154297 245.145447 26517.474609 262.128204 784720.5 262.17865 7541.5625 262.220123 2804.540039 262.252228 22691.236328 END IONS BEGIN IONS TITLE=CCMSLIB00016357393 PEPMASS=277.139 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=ZDGJAHTZVHVLOT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1601 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357393 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357393 SCANS=38 54.385471 1803.425171 54.931129 1857.544678 69.070663 11607.947266 72.081093 2925.770752 84.044952 23620.822266 85.028923 10679.526367 86.096947 18386.402344 90.976936 6725.67334 92.552254 4413.815918 102.055107 13790.615234 103.039513 3503.196777 105.070068 2114.775879 107.050072 2517.932861 114.055252 20750.625 118.065308 6110.443359 124.112473 2418.941162 130.049911 159299.546875 130.064178 4238.060547 131.034103 5871.683594 132.101654 8263.482422 142.049774 74305.375 148.060165 6216.430664 152.106979 20946.205078 153.993134 2196.117676 168.065582 6035.765137 169.085464 3625.882812 170.117371 163107.859375 184.096909 3138.021729 188.126801 3211.245117 189.138412 9256.723633 198.112366 279980.25 199.99115 2922.061523 216.122833 756154.3125 243.130737 3245.209961 243.906631 2419.46582 245.145218 33819.078125 262.128204 348979.6875 262.178955 8103.702637 262.220612 4542.730469 262.252258 27133.304688 END IONS BEGIN IONS TITLE=CCMSLIB00016357394 PEPMASS=299.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=ZDGJAHTZVHVLOT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1536 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357394 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357394 SCANS=39 54.98185 1693.209229 67.203171 1584.422485 81.887741 1703.036377 85.263023 2078.445557 92.55014 4739.699219 95.578941 1991.283813 105.069847 4345.139648 110.713501 2015.026733 130.698257 2228.39624 152.031662 8753.858398 154.084244 3764.208496 170.042297 18324.722656 172.303864 2374.07251 194.114838 3328.593262 204.085556 2152.8125 220.094376 7931.917969 238.104309 22067.701172 266.099731 35832.0625 284.110107 240346.46875 284.16214 7234.763184 284.257141 8382.09082 284.298584 2520.680664 284.330872 33605.523438 END IONS BEGIN IONS TITLE=CCMSLIB00016357395 PEPMASS=299.121 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=GNPS-ALKYLAMINES-LIBRARY NAME=Lysine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=ZDGJAHTZVHVLOT-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1613 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357395 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357395 SCANS=40 53.526291 12033.46582 56.050419 25364.033203 57.860851 10456.605469 64.780861 11802.506836 67.055054 28020.285156 70.065979 13513.605469 82.065804 16347.839844 84.045013 63756.328125 84.067963 17725.761719 84.071007 33991.066406 84.081398 6080152.0 84.089561 34015.859375 84.091614 28467.294922 85.029037 56475.589844 85.065353 125574.71875 86.097 126140.890625 87.044998 15078.307617 92.316032 11220.398438 92.553391 12982.56543 93.377342 12376.761719 94.065964 12949.630859 95.049461 16312.269531 102.055138 14205.689453 102.091797 36246.644531 112.075943 79431.453125 113.050346 11944.578125 114.055229 13678.411133 116.0709 39314.992188 118.972641 13563.709961 124.112343 15116.716797 128.07074 127324.617188 130.049942 535179.5 130.058044 9359.892578 130.086273 1735521.75 131.033859 35026.082031 142.049805 73152.914062 146.105042 21431.806641 147.112335 36694.808594 148.060562 63351.0625 150.09166 68123.101562 156.064774 58294.316406 166.296265 11063.120117 167.117874 83972.351562 168.101837 217830.015625 170.117416 274080.1875 177.102219 15094.618164 181.097305 25018.525391 186.112015 62003.136719 195.112717 2172437.75 196.096695 893602.0 213.123108 430437.0625 214.064911 35487.476562 214.107178 4731700.5 223.106995 40862.617188 224.090393 11920.114258 231.110779 17853.96875 231.133636 369826.125 231.151794 8530.396484 241.118042 1104241.625 241.143036 29781.203125 242.101944 393175.09375 259.072388 27545.806641 259.128601 4842552.0 260.11264 1212196.5 277.13916 3428061.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357396 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c1-18-5-4-7(10(16)17)11-6(9(14)15)2-3-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=WQQFMYARHDHHNB-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2304 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357396 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357396 SCANS=41 56.05051 10631.145508 64.781158 7018.224609 67.055382 12591.577148 67.455872 7467.442383 67.586678 7858.132812 72.005943 7074.595215 72.828758 6746.865723 84.045212 14857.986328 84.08139 2884670.75 84.101013 8793.830078 85.028908 19738.365234 85.065483 50939.867188 86.097092 66742.757812 87.044601 11566.867188 91.094543 8879.420898 92.548447 17791.238281 92.5541 16415.105469 94.065651 11216.560547 95.049667 10174.201172 98.220306 8395.022461 102.091667 17087.078125 104.070412 13378.485352 112.075829 54066.597656 116.070793 12615.259766 128.07048 53038.667969 130.049927 239977.09375 130.078629 12956.763672 130.086243 784214.875 130.100433 11786.754883 142.050323 14972.204102 146.105637 20918.617188 147.112167 19379.976562 148.06073 42468.195312 150.091125 21039.488281 156.065811 15823.387695 167.117859 42713.90625 168.101654 114055.671875 170.117416 173898.375 177.101791 10940.220703 186.112488 27058.007812 195.112747 1304465.25 196.078522 11175.209961 196.096695 334409.40625 213.123169 147925.609375 214.107147 2096606.5 214.989349 9316.791016 223.107056 25209.8125 224.091736 10128.922852 231.110809 10928.74707 231.133591 239152.6875 241.117966 934575.375 242.101624 137775.75 252.769196 8971.982422 255.216156 9438.834961 259.128601 3106345.0 259.184174 17715.164062 260.11261 537528.5 263.917938 8668.74707 277.13913 1762613.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357397 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c1-18-5-4-7(10(16)17)11-6(9(14)15)2-3-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=WQQFMYARHDHHNB-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:671 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357397 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357397 SCANS=42 63.455921 2382.69751 70.276604 5071.999512 84.526993 2717.370361 92.551018 17971.892578 101.979683 3154.500977 106.062309 4346.402832 109.026413 15025.546875 126.052437 3189.657959 127.360069 3166.993652 138.246796 2775.640381 150.052689 8628.335938 151.08432 11414.348633 152.031677 73041.398438 152.05867 2451.640625 152.068054 81997.882812 153.015488 5998.586426 169.034256 4802.45459 169.094604 75247.59375 170.042099 85354.492188 178.008926 4115.855469 192.099472 7842.46875 209.398788 2958.136719 220.094147 44300.046875 235.104187 13649.482422 236.088989 741909.625 236.138336 4195.742188 249.085526 4755.10498 253.115402 31020.949219 263.099945 146352.265625 264.08374 43622.933594 281.028229 5460.895508 281.046875 16181.470703 281.110413 2235714.0 281.161621 9320.666016 281.17514 16100.053711 282.09491 22440.994141 283.940094 3934.365479 299.12088 1156833.75 299.348572 6437.256348 END IONS BEGIN IONS TITLE=CCMSLIB00016357398 PEPMASS=280.085 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c1-18-5-4-7(10(16)17)11-6(9(14)15)2-3-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=WQQFMYARHDHHNB-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2078 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357398 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357398 SCANS=43 50.847939 1956.204224 55.84605 1879.791748 63.9781 1979.963257 70.276604 2127.107178 72.476196 2317.583496 92.549767 2595.881104 92.554237 4223.970215 109.026337 3002.959229 112.063843 2134.166748 136.909302 2066.671631 146.63942 2322.717529 150.052414 3518.46875 151.084106 6566.881348 152.031662 32414.738281 152.068024 31863.261719 169.034775 3674.188965 169.094681 22426.685547 170.042145 53665.726562 235.105072 4021.81665 236.08902 25283.558594 253.114609 14414.834961 263.099854 56520.558594 264.083496 9310.361328 281.046234 3867.529541 281.110413 523461.21875 282.094208 5969.383301 299.051941 4096.664551 299.12088 700173.3125 299.314423 2975.150635 299.350952 4190.075684 321.612213 3271.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016357399 PEPMASS=302.067 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c1-18-5-4-7(10(16)17)11-6(9(14)15)2-3-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=WQQFMYARHDHHNB-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2340 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357399 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357399 SCANS=44 53.526291 12033.46582 56.050419 25364.033203 57.860851 10456.605469 64.780861 11802.506836 67.055054 28020.285156 70.065979 13513.605469 82.065804 16347.839844 84.045013 63756.328125 84.067963 17725.761719 84.071007 33991.066406 84.081398 6080152.0 84.089561 34015.859375 84.091614 28467.294922 85.029037 56475.589844 85.065353 125574.71875 86.097 126140.890625 87.044998 15078.307617 92.316032 11220.398438 92.553391 12982.56543 93.377342 12376.761719 94.065964 12949.630859 95.049461 16312.269531 102.055138 14205.689453 102.091797 36246.644531 112.075943 79431.453125 113.050346 11944.578125 114.055229 13678.411133 116.0709 39314.992188 118.972641 13563.709961 124.112343 15116.716797 128.07074 127324.617188 130.049942 535179.5 130.058044 9359.892578 130.086273 1735521.75 131.033859 35026.082031 142.049805 73152.914062 146.105042 21431.806641 147.112335 36694.808594 148.060562 63351.0625 150.09166 68123.101562 156.064774 58294.316406 166.296265 11063.120117 167.117874 83972.351562 168.101837 217830.015625 170.117416 274080.1875 177.102219 15094.618164 181.097305 25018.525391 186.112015 62003.136719 195.112717 2172437.75 196.096695 893602.0 213.123108 430437.0625 214.064911 35487.476562 214.107178 4731700.5 223.106995 40862.617188 224.090393 11920.114258 231.110779 17853.96875 231.133636 369826.125 231.151794 8530.396484 241.118042 1104241.625 241.143036 29781.203125 242.101944 393175.09375 259.072388 27545.806641 259.128601 4842552.0 260.11264 1212196.5 277.13916 3428061.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357400 PEPMASS=302.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c1-18-5-4-7(10(16)17)11-6(9(14)15)2-3-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=WQQFMYARHDHHNB-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:689 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357400 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357400 SCANS=45 56.05051 10631.145508 64.781158 7018.224609 67.055382 12591.577148 67.455872 7467.442383 67.586678 7858.132812 72.005943 7074.595215 72.828758 6746.865723 84.045212 14857.986328 84.08139 2884670.75 84.101013 8793.830078 85.028908 19738.365234 85.065483 50939.867188 86.097092 66742.757812 87.044601 11566.867188 91.094543 8879.420898 92.548447 17791.238281 92.5541 16415.105469 94.065651 11216.560547 95.049667 10174.201172 98.220306 8395.022461 102.091667 17087.078125 104.070412 13378.485352 112.075829 54066.597656 116.070793 12615.259766 128.07048 53038.667969 130.049927 239977.09375 130.078629 12956.763672 130.086243 784214.875 130.100433 11786.754883 142.050323 14972.204102 146.105637 20918.617188 147.112167 19379.976562 148.06073 42468.195312 150.091125 21039.488281 156.065811 15823.387695 167.117859 42713.90625 168.101654 114055.671875 170.117416 173898.375 177.101791 10940.220703 186.112488 27058.007812 195.112747 1304465.25 196.078522 11175.209961 196.096695 334409.40625 213.123169 147925.609375 214.107147 2096606.5 214.989349 9316.791016 223.107056 25209.8125 224.091736 10128.922852 231.110809 10928.74707 231.133591 239152.6875 241.117966 934575.375 242.101624 137775.75 252.769196 8971.982422 255.216156 9438.834961 259.128601 3106345.0 259.184174 17715.164062 260.11261 537528.5 263.917938 8668.74707 277.13913 1762613.75 END IONS BEGIN IONS TITLE=CCMSLIB00016357401 PEPMASS=302.066 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=GNPS-ALKYLAMINES-LIBRARY NAME=Methionine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCC[C@H](NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6S/c1-18-5-4-7(10(16)17)11-6(9(14)15)2-3-8(12)13/h6-7,11H,2-5H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t6?,7-/m0/s1 INCHIAUX=WQQFMYARHDHHNB-MLWJPKLSSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2035 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357401 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357401 SCANS=46 63.455921 2382.69751 70.276604 5071.999512 84.526993 2717.370361 92.551018 17971.892578 101.979683 3154.500977 106.062309 4346.402832 109.026413 15025.546875 126.052437 3189.657959 127.360069 3166.993652 138.246796 2775.640381 150.052689 8628.335938 151.08432 11414.348633 152.031677 73041.398438 152.05867 2451.640625 152.068054 81997.882812 153.015488 5998.586426 169.034256 4802.45459 169.094604 75247.59375 170.042099 85354.492188 178.008926 4115.855469 192.099472 7842.46875 209.398788 2958.136719 220.094147 44300.046875 235.104187 13649.482422 236.088989 741909.625 236.138336 4195.742188 249.085526 4755.10498 253.115402 31020.949219 263.099945 146352.265625 264.08374 43622.933594 281.028229 5460.895508 281.046875 16181.470703 281.110413 2235714.0 281.161621 9320.666016 281.17514 16100.053711 282.09491 22440.994141 283.940094 3934.365479 299.12088 1156833.75 299.348572 6437.256348 END IONS BEGIN IONS TITLE=CCMSLIB00016357402 PEPMASS=263.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-6(9(15)16)2-1-5-12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LVDNCZLSNFMREW-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357402 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357402 SCANS=47 50.847939 1956.204224 55.84605 1879.791748 63.9781 1979.963257 70.276604 2127.107178 72.476196 2317.583496 92.549767 2595.881104 92.554237 4223.970215 109.026337 3002.959229 112.063843 2134.166748 136.909302 2066.671631 146.63942 2322.717529 150.052414 3518.46875 151.084106 6566.881348 152.031662 32414.738281 152.068024 31863.261719 169.034775 3674.188965 169.094681 22426.685547 170.042145 53665.726562 235.105072 4021.81665 236.08902 25283.558594 253.114609 14414.834961 263.099854 56520.558594 264.083496 9310.361328 281.046234 3867.529541 281.110413 523461.21875 282.094208 5969.383301 299.051941 4096.664551 299.12088 700173.3125 299.314423 2975.150635 299.350952 4190.075684 321.612213 3271.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016357403 PEPMASS=263.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-6(9(15)16)2-1-5-12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LVDNCZLSNFMREW-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357403 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357403 SCANS=48 52.19268 17254.615234 56.050331 55410.832031 58.519119 27950.679688 61.006771 24915.820312 61.00835 27463.130859 61.011478 638881.125 61.014462 37827.261719 63.30986 17268.611328 71.654251 17264.054688 84.045036 231554.984375 85.029022 256217.59375 86.060463 51524.289062 87.026871 162596.953125 87.044548 163065.078125 92.551277 43400.722656 94.065643 59631.519531 98.515717 24798.923828 102.055267 172210.359375 102.791237 23431.332031 103.039223 31787.722656 104.05323 577462.6875 105.037216 62534.832031 114.055206 279249.15625 122.060173 368369.6875 129.156281 24381.583984 130.050171 30799.183594 131.016342 171664.609375 131.034439 25306.380859 133.031799 3645225.0 135.598755 19688.580078 140.070557 782224.9375 142.049744 363253.6875 148.5905 25768.310547 150.058228 463849.1875 156.065414 79036.148438 158.044571 50927.746094 160.060318 584677.9375 166.91626 22700.875 168.065399 5229993.0 170.063446 292270.1875 186.040359 33673.796875 186.075958 2824456.25 188.073883 1044612.375 214.070801 802246.125 216.068771 698732.125 232.082047 46189.34375 234.030258 78408.757812 234.041748 48366.519531 234.079224 11317387.0 234.127686 71753.3125 244.063156 48221.902344 262.074219 34876.507812 280.084747 4072682.25 END IONS BEGIN IONS TITLE=CCMSLIB00016357404 PEPMASS=285.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-6(9(15)16)2-1-5-12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LVDNCZLSNFMREW-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357404 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357404 SCANS=49 53.77845 114088.890625 53.820889 104132.835938 56.050228 474897.125 58.518902 115488.554688 59.167801 101120.445312 60.42614 124721.609375 61.70018 107377.304688 68.942657 107661.140625 73.011269 738750.0 84.044952 1553661.0 84.327667 112026.4375 85.028954 2345462.75 90.037773 771941.875 92.548973 179715.828125 92.5541 280636.5 94.065613 441755.125 102.055122 757968.8125 103.021744 683670.625 107.690964 126577.796875 110.060364 1837975.25 114.05529 751405.125 115.021263 387411.46875 116.07061 448038.65625 118.032013 366498.375 122.059967 662081.8125 128.052902 498176.75 128.070419 428824.96875 130.04985 2185184.25 131.016556 181032.640625 131.033264 261627.078125 132.04776 534923.9375 138.036407 140228.515625 139.020966 231910.828125 140.070419 1857853.0 148.060333 988821.125 150.058105 2386114.5 156.047592 25658974.0 156.064529 571337.75 156.065247 635085.25 157.031586 1709700.875 166.03183 195970.765625 168.065353 30650164.0 174.046875 90944.117188 174.058273 4630584.5 174.073975 239066.0625 177.699265 141135.765625 184.04248 4099707.25 186.058548 848553.6875 186.075638 5543627.0 186.092911 151490.734375 188.073822 475934.96875 198.058701 202014.859375 202.052979 7819953.5 202.072433 189189.78125 212.037354 755461.625 216.068451 3098005.75 217.051636 272944.90625 220.063568 36892868.0 220.10701 261177.984375 228.086227 1064779.5 230.048065 4263806.5 230.067276 99154.625 234.079147 31891306.0 234.127579 172581.078125 244.063583 3824169.25 244.082779 92875.601562 248.058807 494177.03125 262.075043 163993.453125 280.084595 26991292.0 280.149109 198720.15625 295.452545 156223.125 END IONS BEGIN IONS TITLE=CCMSLIB00016357405 PEPMASS=285.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NC(CCCNC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-6(9(15)16)2-1-5-12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=LVDNCZLSNFMREW-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357405 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357405 SCANS=50 51.112919 4880.991211 52.34005 4087.499268 56.050301 7994.154785 57.183701 4962.908203 58.5191 4884.337402 59.84745 4526.385742 61.008659 6798.570312 61.011471 138943.6875 61.014469 10626.018555 68.42189 4818.124512 75.026787 5643.487793 77.816673 5144.417969 82.811943 5334.395996 83.676224 5663.306152 84.044937 51284.074219 85.028923 55319.886719 86.060402 11381.425781 87.02681 50913.277344 87.044533 24300.232422 89.042892 4804.039062 92.55146 10187.720703 94.065514 17195.103516 102.055183 46392.859375 104.053192 122441.234375 105.036873 12563.18457 110.060593 6773.654785 112.075989 5284.211426 114.055206 63395.167969 115.691353 5239.267578 122.060097 78885.101562 130.049896 12184.536133 131.01651 30586.4375 131.033661 6123.966309 133.031738 1076956.25 137.352966 5056.167969 140.070374 174766.890625 140.080719 10967.983398 142.049728 77669.242188 150.058334 106750.3125 156.065201 39842.449219 158.044586 27243.201172 160.060333 133501.453125 168.065323 1455809.125 168.094833 9210.032227 170.063065 73921.054688 186.075897 657585.875 188.073761 205309.0625 214.070755 1190796.375 216.068619 296182.34375 220.065796 5767.146484 232.080978 35776.9375 234.079132 2502196.25 234.127426 17642.464844 234.14238 7303.073242 244.061417 5455.041992 280.084595 1559089.0 280.146942 9906.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016357406 PEPMASS=263.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=UXZAXFPFSQRZOZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357406 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357406 SCANS=51 51.619671 1542.278931 55.410599 1986.844604 56.575371 1768.331421 60.922649 2013.845215 66.183197 1686.060547 72.394218 1958.205688 76.782692 2152.530029 92.549049 5815.167969 92.555344 4918.268066 127.019112 8091.10791 152.031769 3089.697266 155.013535 12823.97168 164.06778 12512.186523 170.042053 6352.328613 172.040253 8335.115234 178.097763 4073.918701 180.103546 3069.794922 190.04718 2680.103516 208.05899 4428.678223 224.091751 2700.768066 230.501038 2202.230225 236.053085 3565.232178 238.051086 11657.980469 256.060883 23147.533203 284.055939 169411.0 302.066437 450237.4375 302.304138 4410.103516 END IONS BEGIN IONS TITLE=CCMSLIB00016357407 PEPMASS=263.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 2; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=UXZAXFPFSQRZOZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357407 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357407 SCANS=52 56.219891 3687.708984 58.79324 4294.247559 62.69083 4623.38623 75.515823 9824.916992 102.091766 6299.500977 124.037231 6142.828613 128.895691 4771.96875 153.015457 17575.654297 162.07608 8433.629883 164.068176 18010.662109 164.371231 4914.23291 169.034149 11198.699219 170.024719 12344.582031 171.011856 5911.345703 172.039902 68720.1875 202.107254 8336.561523 208.057602 11997.463867 222.083496 6214.396484 224.034851 11495.326172 242.046036 46667.839844 242.644363 5181.470215 252.029556 51074.171875 256.061646 31084.945312 265.354034 4917.841309 270.040619 14264.874023 284.055939 705492.5 302.066437 2659218.0 302.138733 19949.617188 302.159027 9419.691406 302.194092 27253.673828 END IONS BEGIN IONS TITLE=CCMSLIB00016357408 PEPMASS=285.105 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=UXZAXFPFSQRZOZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1574 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357408 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357408 SCANS=53 62.39793 2098.560059 64.049004 2212.846436 69.693192 1896.570801 72.392776 1706.493408 73.427887 1857.843506 77.593803 2108.343506 81.462868 2006.483643 87.272774 2271.003418 92.550247 3782.898438 95.060242 2657.534668 114.619148 2235.6604 127.018944 20597.337891 129.103134 2335.670654 149.223022 2698.161621 152.032074 5753.575195 153.015442 3801.208496 155.013565 26941.646484 164.067947 18100.113281 170.041962 9689.265625 172.0401 16472.84375 178.09758 13654.270508 179.100235 5478.170898 180.103455 3210.633301 189.927002 2156.633545 208.057297 3717.053467 223.08873 2820.441162 224.092743 6866.372559 236.052063 15174.467773 238.050446 21056.849609 252.085754 4350.868652 256.060852 27073.681641 270.097778 7690.169434 283.991089 3596.328613 284.055939 516424.15625 302.066437 649022.0 302.10733 2606.067139 302.121979 10419.886719 END IONS BEGIN IONS TITLE=CCMSLIB00016357409 PEPMASS=285.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=Ornithine_2-oxoglutaric acid (known isomers: 1; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H18N2O6/c11-5-1-2-6(9(15)16)12-7(10(17)18)3-4-8(13)14/h6-7,12H,1-5,11H2,(H,13,14)(H,15,16)(H,17,18) INCHIAUX=UXZAXFPFSQRZOZ-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1651 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357409 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357409 SCANS=54 50.02235 11355.94043 59.020401 7993.580566 61.523491 7689.590332 65.181519 7980.631348 70.065903 1053910.0 70.069092 16592.621094 71.049927 16091.828125 84.04493 19900.429688 85.028976 53887.96875 87.578033 8269.495117 89.616814 7822.998535 92.54995 25772.673828 92.555267 10845.349609 97.77478 8771.171875 102.054909 9505.676758 102.346024 7524.756836 114.055267 37002.40625 115.086403 18510.150391 116.070847 1935644.75 130.050003 152893.78125 131.033905 30102.994141 148.060501 66159.429688 153.102036 145238.828125 154.086197 263599.125 156.065872 49536.339844 156.100876 9376.347656 172.096329 67677.039062 181.096985 2515420.25 182.081146 269864.125 199.107697 417298.15625 199.990479 23849.060547 200.042236 16285.870117 200.053268 32719.294922 200.091629 5484766.5 200.121216 28503.826172 200.130035 34765.550781 217.117737 22160.251953 227.102371 1975087.0 228.086349 654899.5 245.112946 706955.1875 246.097 2308022.0 263.123535 1513229.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357410 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-12(17)7-6-10(13(18)19)15-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=HXHOXUIZVFYTTR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2137 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357410 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357410 SCANS=55 50.0224 4971.556152 52.847469 2619.393799 56.774818 2290.692383 68.050484 3159.69873 70.065903 479345.25 71.049927 9152.802734 72.081558 4688.462891 74.603981 2583.331543 80.38913 2378.552246 80.952103 2453.847168 84.044983 13515.417969 85.02903 26867.285156 94.530533 2373.028076 94.842407 3046.638428 96.081879 3619.106201 102.055313 7437.289062 114.055069 7338.565918 114.552902 2605.875732 115.086884 11994.271484 116.070847 954800.125 116.087624 4989.431641 126.0914 3093.862305 130.049973 63973.671875 131.033905 13238.892578 132.080826 7253.274902 136.075745 3529.282715 144.868378 3343.875732 148.060471 41224.867188 153.102158 99593.414062 154.086151 121200.789062 156.06514 5723.506836 156.101913 5771.07959 172.096573 23798.744141 181.096985 1351449.375 181.12973 6692.888672 181.139404 4334.542969 182.081039 65389.59375 199.107681 331197.5625 199.898056 2346.192383 199.990829 14396.686523 200.041336 12543.268555 200.053482 14317.727539 200.091629 2349622.0 200.121857 12150.009766 200.130173 15255.25 217.118912 12451.174805 221.839218 3607.0271 227.055695 8515.688477 227.102371 1156812.125 228.086426 132768.359375 245.112976 298178.9375 246.044434 5876.879395 246.097 834208.375 246.137482 3506.40332 246.149231 8946.667969 259.421814 3122.490234 263.123566 655623.125 263.25531 4617.181641 END IONS BEGIN IONS TITLE=CCMSLIB00016357411 PEPMASS=318.095 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylalanine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccccc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO6/c16-12(17)7-6-10(13(18)19)15-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=HXHOXUIZVFYTTR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2173 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357411 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357411 SCANS=56 52.535931 1999.847656 70.438957 2104.983887 83.437881 2399.182129 92.550041 3479.205566 107.440437 2673.39502 109.026123 12407.689453 113.472153 2650.245117 116.0709 4908.391602 124.036629 2868.82666 135.052597 10156.422852 137.068359 80240.257812 138.052444 249535.359375 138.061829 3834.001709 152.031784 72050.453125 153.015823 5167.416992 155.078842 19136.914062 166.709564 2491.68042 168.026886 2816.36377 170.042313 83343.101562 171.981003 3043.936768 177.638412 3114.840088 178.083664 6722.444824 180.106583 2903.724609 205.094803 4041.979248 206.079453 4250.928223 215.971786 3015.045166 221.089615 34935.246094 222.07338 198459.4375 239.099335 9748.12793 249.084244 710059.25 250.04657 1820.610474 250.068192 103120.46875 267.094818 1360850.75 267.142212 7183.169922 267.154358 10781.856445 268.078674 116277.125 268.108307 4002.645264 285.105347 582002.125 285.226746 3584.693848 285.263794 3807.366455 285.334625 3419.523193 END IONS BEGIN IONS TITLE=CCMSLIB00016357412 PEPMASS=246.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C10H15NO6/c12-8(13)4-3-7(10(16)17)11-5-1-2-6(11)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=USROVYCBGYOSLB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2328 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357412 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357412 SCANS=57 63.280239 1886.57666 66.773132 1880.873657 92.551949 4535.781738 109.02594 5443.023438 112.023666 2576.505371 124.039032 2494.551025 135.052826 4175.491211 136.036407 3750.902344 137.068497 56445.339844 137.078949 1548.22876 138.05249 103117.0625 138.063309 3700.296631 152.031769 34066.476562 155.078873 5490.980957 169.033554 2632.191406 170.042435 38748.214844 187.873856 2122.747803 210.988815 2341.0 215.971298 3883.732422 221.089081 24352.605469 222.07338 56541.851562 233.982758 4259.538086 239.10051 4185.864258 249.084244 298858.75 250.068268 32129.386719 267.094849 700430.5 268.078857 40710.078125 272.531219 2109.046143 285.105316 337586.15625 285.158356 3889.525879 285.168915 4410.350586 285.267334 2771.09375 285.334076 9430.459961 285.830139 2285.116455 END IONS BEGIN IONS TITLE=CCMSLIB00016357413 PEPMASS=246.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C10H15NO6/c12-8(13)4-3-7(10(16)17)11-5-1-2-6(11)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=USROVYCBGYOSLB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:470 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357413 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357413 SCANS=58 50.02235 11355.94043 59.020401 7993.580566 61.523491 7689.590332 65.181519 7980.631348 70.065903 1053910.0 70.069092 16592.621094 71.049927 16091.828125 84.04493 19900.429688 85.028976 53887.96875 87.578033 8269.495117 89.616814 7822.998535 92.54995 25772.673828 92.555267 10845.349609 97.77478 8771.171875 102.054909 9505.676758 102.346024 7524.756836 114.055267 37002.40625 115.086403 18510.150391 116.070847 1935644.75 130.050003 152893.78125 131.033905 30102.994141 148.060501 66159.429688 153.102036 145238.828125 154.086197 263599.125 156.065872 49536.339844 156.100876 9376.347656 172.096329 67677.039062 181.096985 2515420.25 182.081146 269864.125 199.107697 417298.15625 199.990479 23849.060547 200.042236 16285.870117 200.053268 32719.294922 200.091629 5484766.5 200.121216 28503.826172 200.130035 34765.550781 217.117737 22160.251953 227.102371 1975087.0 228.086349 654899.5 245.112946 706955.1875 246.097 2308022.0 263.123535 1513229.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357414 PEPMASS=246.097 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C10H15NO6/c12-8(13)4-3-7(10(16)17)11-5-1-2-6(11)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=USROVYCBGYOSLB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2479 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357414 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357414 SCANS=59 50.0224 4971.556152 52.847469 2619.393799 56.774818 2290.692383 68.050484 3159.69873 70.065903 479345.25 71.049927 9152.802734 72.081558 4688.462891 74.603981 2583.331543 80.38913 2378.552246 80.952103 2453.847168 84.044983 13515.417969 85.02903 26867.285156 94.530533 2373.028076 94.842407 3046.638428 96.081879 3619.106201 102.055313 7437.289062 114.055069 7338.565918 114.552902 2605.875732 115.086884 11994.271484 116.070847 954800.125 116.087624 4989.431641 126.0914 3093.862305 130.049973 63973.671875 131.033905 13238.892578 132.080826 7253.274902 136.075745 3529.282715 144.868378 3343.875732 148.060471 41224.867188 153.102158 99593.414062 154.086151 121200.789062 156.06514 5723.506836 156.101913 5771.07959 172.096573 23798.744141 181.096985 1351449.375 181.12973 6692.888672 181.139404 4334.542969 182.081039 65389.59375 199.107681 331197.5625 199.898056 2346.192383 199.990829 14396.686523 200.041336 12543.268555 200.053482 14317.727539 200.091629 2349622.0 200.121857 12150.009766 200.130173 15255.25 217.118912 12451.174805 221.839218 3607.0271 227.055695 8515.688477 227.102371 1156812.125 228.086426 132768.359375 245.112976 298178.9375 246.044434 5876.879395 246.097 834208.375 246.137482 3506.40332 246.149231 8946.667969 259.421814 3122.490234 263.123566 655623.125 263.25531 4617.181641 END IONS BEGIN IONS TITLE=CCMSLIB00016357415 PEPMASS=263.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-oxoglutaric acid (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C10H15NO6/c12-8(13)4-3-7(10(16)17)11-5-1-2-6(11)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=USROVYCBGYOSLB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1573 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357415 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357415 SCANS=60 52.535931 1999.847656 70.438957 2104.983887 83.437881 2399.182129 92.550041 3479.205566 107.440437 2673.39502 109.026123 12407.689453 113.472153 2650.245117 116.0709 4908.391602 124.036629 2868.82666 135.052597 10156.422852 137.068359 80240.257812 138.052444 249535.359375 138.061829 3834.001709 152.031784 72050.453125 153.015823 5167.416992 155.078842 19136.914062 166.709564 2491.68042 168.026886 2816.36377 170.042313 83343.101562 171.981003 3043.936768 177.638412 3114.840088 178.083664 6722.444824 180.106583 2903.724609 205.094803 4041.979248 206.079453 4250.928223 215.971786 3015.045166 221.089615 34935.246094 222.07338 198459.4375 239.099335 9748.12793 249.084244 710059.25 250.04657 1820.610474 250.068192 103120.46875 267.094818 1360850.75 267.142212 7183.169922 267.154358 10781.856445 268.078674 116277.125 268.108307 4002.645264 285.105347 582002.125 285.226746 3584.693848 285.263794 3807.366455 285.334625 3419.523193 END IONS BEGIN IONS TITLE=CCMSLIB00016357416 PEPMASS=263.124 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=GNPS-ALKYLAMINES-LIBRARY NAME=Proline_2-oxoglutaric acid (known isomers: 2; isobaric peaks in run: 1) [M+NH3+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(C(=O)O)N1CCCC1C(=O)O INCHI=InChI=1S/C10H15NO6/c12-8(13)4-3-7(10(16)17)11-5-1-2-6(11)9(14)15/h6-7H,1-5H2,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=USROVYCBGYOSLB-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:1649 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357416 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357416 SCANS=61 63.280239 1886.57666 66.773132 1880.873657 92.551949 4535.781738 109.02594 5443.023438 112.023666 2576.505371 124.039032 2494.551025 135.052826 4175.491211 136.036407 3750.902344 137.068497 56445.339844 137.078949 1548.22876 138.05249 103117.0625 138.063309 3700.296631 152.031769 34066.476562 155.078873 5490.980957 169.033554 2632.191406 170.042435 38748.214844 187.873856 2122.747803 210.988815 2341.0 215.971298 3883.732422 221.089081 24352.605469 222.07338 56541.851562 233.982758 4259.538086 239.10051 4185.864258 249.084244 298858.75 250.068268 32129.386719 267.094849 700430.5 268.078857 40710.078125 272.531219 2109.046143 285.105316 337586.15625 285.158356 3889.525879 285.168915 4410.350586 285.267334 2771.09375 285.334076 9430.459961 285.830139 2285.116455 END IONS BEGIN IONS TITLE=CCMSLIB00016357417 PEPMASS=236.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO7/c10-3-5(8(15)16)9-4(7(13)14)1-2-6(11)12/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=BILMRMJXKLLACO-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2551 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357417 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357417 SCANS=62 62.52589 18876.982422 84.044983 661992.4375 85.028992 202756.875 87.188202 11450.385742 89.240051 11598.170898 91.054588 122374.882812 92.549553 16531.652344 102.055313 219042.921875 103.039139 30274.839844 103.054527 128291.867188 107.049553 68199.703125 118.066612 11430.158203 119.073174 213199.421875 120.08094 774314.0 120.087799 10582.603516 121.064194 16721.677734 130.050369 74317.101562 130.065262 25847.832031 131.033463 39097.320312 131.049011 202318.75 141.069656 31769.992188 143.085693 24839.035156 144.080948 92654.515625 148.059891 60055.460938 149.059601 64414.949219 158.096359 266233.8125 159.080704 32604.634766 166.086044 384067.0 168.080276 123720.546875 169.064362 41096.285156 184.075455 52258.007812 186.091156 4824071.0 187.074875 13752.287109 197.05957 20833.238281 204.10173 2115028.5 214.086197 103320.984375 222.112366 31866.066406 232.048721 18184.826172 232.096558 3892115.25 232.144028 19698.320312 249.024216 13644.658203 250.053879 73800.804688 250.107025 9857778.0 250.150101 36124.179688 250.16127 70484.976562 260.091797 25956.345703 278.102631 17391.03125 296.112335 2741728.5 END IONS BEGIN IONS TITLE=CCMSLIB00016357418 PEPMASS=236.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=Serine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(CO)C(=O)O)C(=O)O INCHI=InChI=1S/C8H13NO7/c10-3-5(8(15)16)9-4(7(13)14)1-2-6(11)12/h4-5,9-10H,1-3H2,(H,11,12)(H,13,14)(H,15,16) INCHIAUX=BILMRMJXKLLACO-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2658 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357418 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357418 SCANS=63 55.310299 2005.859863 56.520432 1751.404663 63.018501 1907.299561 92.553528 2688.756104 100.715424 2210.237549 110.021004 2233.148438 119.607361 2565.565674 152.031647 10735.070312 168.090424 2146.687744 169.033447 2453.539551 170.042084 21223.480469 174.998291 5829.783203 188.068146 13468.907227 228.098801 11156.883789 254.079651 11570.789062 256.093933 2701.328613 272.088715 28502.09375 276.960236 8306.111328 300.058594 3638.283691 300.08374 145330.421875 300.118896 4254.8125 318.094421 472522.71875 318.242737 2720.016602 318.314911 10124.450195 END IONS BEGIN IONS TITLE=CCMSLIB00016357419 PEPMASS=250.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO7/c1-4(11)7(9(16)17)10-5(8(14)15)2-3-6(12)13/h4-5,7,10-11H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=CLUJNVJQCYXHMR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2625 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357419 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357419 SCANS=64 50.022091 11185.237305 50.02412 3174.203857 53.77755 2817.399658 61.21674 2643.628906 61.523579 4577.856445 70.065872 124089.882812 70.073936 3617.398438 79.138817 3240.716064 85.028976 54934.34375 92.548737 3437.256836 92.553757 5387.944336 96.081772 8750.991211 98.076447 4316.885742 103.039284 7035.929688 111.708969 3540.309326 114.055054 3956.787354 116.070847 181934.34375 131.033844 28016.666016 132.081131 4504.86084 136.075699 4602.489746 136.677353 3957.786133 144.080841 9604.296875 145.084412 25169.947266 154.086121 276287.34375 164.495224 3286.53418 172.096634 56857.179688 182.081055 29291.855469 188.070358 10105.952148 200.042465 11048.584961 200.052841 34065.121094 200.060791 25486.394531 200.091629 4785424.5 200.121674 27361.900391 200.130157 29622.037109 200.141541 9825.401367 228.064926 6527.745117 228.086441 76509.890625 228.121124 7798.555664 244.148026 6052.107422 246.0448 12829.05957 246.096985 1735141.25 246.136612 10477.678711 246.149857 11563.280273 246.164352 6742.256348 246.224808 9314.895508 END IONS BEGIN IONS TITLE=CCMSLIB00016357420 PEPMASS=250.092 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO7/c1-4(11)7(9(16)17)10-5(8(14)15)2-3-6(12)13/h4-5,7,10-11H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=CLUJNVJQCYXHMR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2474 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357420 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357420 SCANS=65 56.05014 2165.489746 58.065929 17505.359375 58.439461 2094.452637 59.069221 6463.944824 63.470989 1896.819214 71.086067 5425.848633 72.081444 23643.251953 72.089607 2636.203857 72.878822 2035.331299 73.084877 12297.425781 81.034302 4163.039551 83.078148 28019.517578 84.045174 3730.135498 92.54818 3132.463867 92.553383 7498.033203 94.065659 5277.644043 95.243111 2171.61499 100.11248 148954.421875 100.117287 2670.991455 100.119293 3770.722656 101.040977 3369.48291 101.109688 8476.779297 101.11573 127348.710938 104.893806 1966.811523 106.320007 2844.38501 108.072922 12464.65332 110.088692 34979.8125 112.075897 33722.800781 113.059479 3897.144775 117.214813 2484.205322 118.086433 78565.859375 119.089867 56223.042969 122.059929 7442.987793 128.070404 10990.489258 128.098495 6930.804199 129.092438 3898.845703 129.102264 134024.984375 129.112183 3296.455078 130.10585 119901.539062 137.098999 21667.726562 140.070465 713534.125 150.054962 17801.888672 150.102173 3449.766602 154.073547 3932.388428 154.08606 88259.867188 156.065399 9482.092773 157.096878 12383.526367 158.101013 17081.705078 165.35051 2466.358643 168.064957 3564.906738 175.107346 59419.207031 176.111176 84785.289062 182.065521 4868.621582 182.081085 94921.195312 182.097244 4917.845215 184.060303 2835.261963 186.075165 5712.87793 186.090805 4254.399902 198.140137 2451.464355 200.091568 443883.6875 200.16478 4092.299561 200.183136 11966.398438 210.075775 54083.246094 220.186325 2471.272217 228.086243 110980.554688 228.108978 4689.955078 246.095352 26124.074219 246.188736 437042.09375 246.228256 2802.385254 246.242706 8758.978516 258.086304 2605.499023 END IONS BEGIN IONS TITLE=CCMSLIB00016357421 PEPMASS=272.074 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=GNPS-ALKYLAMINES-LIBRARY NAME=Threonine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C9H15NO7/c1-4(11)7(9(16)17)10-5(8(14)15)2-3-6(12)13/h4-5,7,10-11H,2-3H2,1H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=CLUJNVJQCYXHMR-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2485 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357421 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357421 SCANS=66 50.022171 13067.40918 61.523392 4713.241699 68.050346 6052.166992 70.062103 9950.626953 70.065826 169237.625 70.572441 4863.141602 71.049896 6187.958984 85.02903 74405.414062 87.735069 4914.123535 92.553017 9750.299805 96.081238 5583.258789 103.039581 9456.321289 107.730507 5087.468262 114.055229 31568.542969 116.064407 5984.390137 116.070793 203121.671875 119.307419 5050.492676 131.033676 48229.839844 136.075439 5974.77832 145.083786 5190.169434 154.086075 333384.78125 172.096573 76359.257812 182.06694 4332.02002 182.080933 144261.875 188.068985 5038.228516 194.858582 6231.697266 198.989639 4578.608398 200.042374 13357.166992 200.052872 41187.265625 200.060654 29316.957031 200.091553 5667580.5 200.121445 35238.824219 200.13031 34517.070312 228.062836 5775.244629 228.086258 340098.90625 228.109116 13364.5625 235.064835 5135.557617 244.094284 5613.19873 246.044922 15432.411133 246.096878 2390976.0 246.14949 17809.003906 END IONS BEGIN IONS TITLE=CCMSLIB00016357422 PEPMASS=335.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=WDXAKFVGTBWUOO-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2298 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357422 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357422 SCANS=67 58.995979 1603.8302 61.23111 2000.946167 64.739708 1645.574097 65.366653 1747.191162 72.570198 1766.114624 73.398628 1701.903076 88.046204 1824.02771 91.457489 1833.695312 92.553329 2859.589844 132.101669 3841.665527 137.063065 3107.431152 149.721786 1847.039795 159.081024 8819.232422 168.154282 1906.573364 168.876968 1975.912842 206.078903 9252.132812 222.196701 4059.538574 224.05249 3221.617676 242.826599 2044.21936 250.068344 23255.845703 260.430298 2027.566528 263.851715 2051.05957 268.004517 24469.484375 268.078979 235326.0 268.204468 24318.619141 268.227997 2906.702881 268.299011 3280.964111 END IONS BEGIN IONS TITLE=CCMSLIB00016357423 PEPMASS=335.123 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tryptophan_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O INCHI=InChI=1S/C16H18N2O6/c19-14(20)6-5-12(15(21)22)18-13(16(23)24)7-9-8-17-11-4-2-1-3-10(9)11/h1-4,8,12-13,17-18H,5-7H2,(H,19,20)(H,21,22)(H,23,24) INCHIAUX=WDXAKFVGTBWUOO-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2069 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357423 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357423 SCANS=68 52.259762 1812.684082 68.186813 1786.934204 73.954613 1683.506226 74.158333 1711.742798 80.166588 2151.854248 84.665802 1792.579834 92.550728 2565.670654 94.530418 1968.815918 95.060837 4429.69873 98.984352 2287.925049 105.104118 1957.65918 109.026321 14755.636719 136.036545 3455.95752 138.052322 16633.417969 150.102173 2461.871338 153.015167 3953.642334 177.569672 2152.757324 178.082962 8291.923828 178.097336 40764.925781 199.989929 4228.110352 200.040344 1937.215942 222.067932 3891.287354 222.089478 31060.158203 222.195114 3545.873779 224.088318 2634.238037 268.077728 260343.375 268.136902 4320.229004 268.178406 1899.286499 268.204071 16844.896484 268.227173 2582.137695 END IONS BEGIN IONS TITLE=CCMSLIB00016357424 PEPMASS=312.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357424 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357424 SCANS=69 60.395161 1869.54834 75.161507 1792.639526 90.976791 2220.265137 92.549271 4241.375 92.554947 3943.236816 95.060181 7306.166504 109.026573 10817.071289 124.778488 1825.330688 136.035706 2180.001465 138.052109 14104.036133 150.101135 3193.933838 161.069733 3158.958984 178.084579 5273.001465 178.097351 43643.097656 187.368881 2029.0 199.989563 3027.591553 221.135025 2081.511963 222.066833 3514.363281 222.088699 30603.957031 222.108627 2669.692139 250.079483 3966.541504 268.076996 179906.28125 268.128052 2560.099121 268.13559 2860.993896 268.204102 16686.880859 END IONS BEGIN IONS TITLE=CCMSLIB00016357425 PEPMASS=312.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2570 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357425 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357425 SCANS=70 50.02235 11355.94043 59.020401 7993.580566 61.523491 7689.590332 65.181519 7980.631348 70.065903 1053910.0 70.069092 16592.621094 71.049927 16091.828125 84.04493 19900.429688 85.028976 53887.96875 87.578033 8269.495117 89.616814 7822.998535 92.54995 25772.673828 92.555267 10845.349609 97.77478 8771.171875 102.054909 9505.676758 102.346024 7524.756836 114.055267 37002.40625 115.086403 18510.150391 116.070847 1935644.75 130.050003 152893.78125 131.033905 30102.994141 148.060501 66159.429688 153.102036 145238.828125 154.086197 263599.125 156.065872 49536.339844 156.100876 9376.347656 172.096329 67677.039062 181.096985 2515420.25 182.081146 269864.125 199.107697 417298.15625 199.990479 23849.060547 200.042236 16285.870117 200.053268 32719.294922 200.091629 5484766.5 200.121216 28503.826172 200.130035 34765.550781 217.117737 22160.251953 227.102371 1975087.0 228.086349 654899.5 245.112946 706955.1875 246.097 2308022.0 263.123535 1513229.0 END IONS BEGIN IONS TITLE=CCMSLIB00016357426 PEPMASS=334.089 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tyrosine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O INCHI=InChI=1S/C14H17NO7/c16-9-3-1-8(2-4-9)7-11(14(21)22)15-10(13(19)20)5-6-12(17)18/h1-4,10-11,15-16H,5-7H2,(H,17,18)(H,19,20)(H,21,22) INCHIAUX=HJNLKUBVAGPMJP-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357426 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357426 SCANS=71 50.0224 4971.556152 52.847469 2619.393799 56.774818 2290.692383 68.050484 3159.69873 70.065903 479345.25 71.049927 9152.802734 72.081558 4688.462891 74.603981 2583.331543 80.38913 2378.552246 80.952103 2453.847168 84.044983 13515.417969 85.02903 26867.285156 94.530533 2373.028076 94.842407 3046.638428 96.081879 3619.106201 102.055313 7437.289062 114.055069 7338.565918 114.552902 2605.875732 115.086884 11994.271484 116.070847 954800.125 116.087624 4989.431641 126.0914 3093.862305 130.049973 63973.671875 131.033905 13238.892578 132.080826 7253.274902 136.075745 3529.282715 144.868378 3343.875732 148.060471 41224.867188 153.102158 99593.414062 154.086151 121200.789062 156.06514 5723.506836 156.101913 5771.07959 172.096573 23798.744141 181.096985 1351449.375 181.12973 6692.888672 181.139404 4334.542969 182.081039 65389.59375 199.107681 331197.5625 199.898056 2346.192383 199.990829 14396.686523 200.041336 12543.268555 200.053482 14317.727539 200.091629 2349622.0 200.121857 12150.009766 200.130173 15255.25 217.118912 12451.174805 221.839218 3607.0271 227.055695 8515.688477 227.102371 1156812.125 228.086426 132768.359375 245.112976 298178.9375 246.044434 5876.879395 246.097 834208.375 246.137482 3506.40332 246.149231 8946.667969 259.421814 3122.490234 263.123566 655623.125 263.25531 4617.181641 END IONS BEGIN IONS TITLE=CCMSLIB00016357427 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=OEZFTGUQNATVAL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2093 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357427 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357427 SCANS=72 60.045269 19816.146484 68.050331 3167.378174 70.066032 6806.003418 80.050346 5900.161621 84.044991 14150.117188 85.028976 57347.234375 88.039833 90504.28125 89.042542 5584.567871 92.548622 3850.618652 92.553436 7828.837891 98.054993 2422.548828 98.060417 111203.46875 98.066887 4475.458984 100.022079 2989.482178 102.055519 9405.40918 105.07032 3663.457764 106.050194 105492.453125 108.044571 4409.07666 109.568024 2852.9375 110.060402 4360.888672 115.780701 3205.468018 118.737068 3328.713379 120.080872 2988.450439 121.065086 6408.783203 121.464607 3718.633545 126.055023 1165314.25 129.30191 3216.701416 130.049774 5946.874023 131.034103 24244.769531 133.032013 4777.899414 136.039307 7151.088379 136.301056 3105.071045 142.049759 3449.135986 144.06546 213981.578125 146.501389 3242.654785 154.049728 97603.523438 162.076111 5356.171875 172.029816 11938.018555 172.060226 1553742.25 172.084915 5754.57666 172.090988 10562.496094 176.530716 3007.319092 182.028168 7136.154785 182.044724 161273.1875 190.0345 13898.194336 190.057495 30374.279297 190.070786 1729803.75 190.106293 9054.046875 190.158768 10160.129883 200.05513 450793.8125 208.133011 5597.737793 218.065491 70557.53125 218.084991 5147.307129 236.07608 756350.8125 236.125458 6858.900879 236.16449 13053.619141 END IONS BEGIN IONS TITLE=CCMSLIB00016357428 PEPMASS=248.113 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=GNPS-ALKYLAMINES-LIBRARY NAME=Valine_2-oxoglutaric acid (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(NC(CCC(=O)O)C(=O)O)C(=O)O INCHI=InChI=1S/C10H17NO6/c1-5(2)8(10(16)17)11-6(9(14)15)3-4-7(12)13/h5-6,8,11H,3-4H2,1-2H3,(H,12,13)(H,14,15)(H,16,17) INCHIAUX=OEZFTGUQNATVAL-UHFFFAOYSA-N PUBMED=2-oxoglutaricacid_Amine_batch1_P1_F7_4.mzML:scan:2363 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016357428 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016357428 SCANS=73 51.44495 1558.320435 53.64267 1374.868164 60.045101 3154.799316 63.839569 1500.208008 70.909859 1691.126343 81.034378 2625.981689 85.028908 4263.895996 88.039757 8462.461914 90.104897 1942.608643 92.551353 3255.334961 97.865784 1704.783203 98.060066 8888.90625 105.070213 4691.351074 106.050102 7054.501465 120.080704 3192.104736 121.065033 7138.162598 121.25618 1818.324951 123.4095 1825.843506 126.045387 1954.871704 126.055023 102109.4375 131.984909 2321.087158 133.031281 2049.002197 133.084702 2229.516357 144.065445 18597.216797 154.049927 5771.996582 170.081223 2972.949707 172.04512 3735.262451 172.060226 118552.546875 182.044464 7971.416504 190.057571 3150.323975 190.070847 174714.046875 190.085938 4959.421387 190.142334 2201.280029 190.158752 8282.844727 195.111664 1893.538452 200.054794 13327.859375 208.132401 4281.166504 218.06543 4416.375488 227.670212 1794.718994 236.075912 60394.886719 236.128174 5997.486816 236.164856 14723.261719 236.200272 3274.065186 END IONS BEGIN IONS TITLE=CCMSLIB00016622108 PEPMASS=210.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=pyruvaldehyde_5-ASA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C=O)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H11NO4/c1-6(5-12)11-8-4-7(10(14)15)2-3-9(8)13/h2-6,11,13H,1H3,(H,14,15) INCHIAUX=NFPSZUFSGZHXDK-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622108 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622108 SCANS=1 51.991692 2479.172607 59.07024 2030.271118 63.97702 2693.552246 87.044319 3093.830811 88.099297 2200.156006 92.553833 2719.37793 94.266037 2185.476807 105.033508 7852.870605 105.382187 2579.06958 107.070557 3596.062256 108.566833 3133.439941 118.064827 9761.732422 120.080803 6664.639648 122.059959 4286.328613 127.122612 6082.316406 130.065231 6063.088867 130.158615 9816.456055 135.031128 46129.878906 136.038818 5986.618652 136.075226 11612.566406 138.119156 2525.07251 146.059677 49604.976562 148.075195 46686.835938 149.022171 3530.299072 150.054443 5477.964355 151.038422 17814.158203 152.033905 35868.863281 153.041595 1102623.125 153.06723 8138.819336 158.070663 4468.32959 164.055725 4685.676758 164.070175 13505.604492 165.053406 5319.047852 165.085114 12123.380859 166.086105 5183.67627 167.057343 14404.944336 168.064865 2840.566406 171.159485 7037.682617 172.180328 34625.570312 174.05452 90574.8125 175.057281 2976.60791 175.189682 2432.830322 180.064056 3091.057373 181.072647 9479.504883 183.159363 2677.352295 183.195602 3714.811523 185.451843 2845.970947 192.064987 571777.6875 192.083862 6333.902344 192.101044 48160.847656 193.048874 11070.933594 193.066238 2458.588623 210.0755 834495.6875 210.10936 124128.789062 210.130798 3646.99707 210.144806 5523.356445 210.149429 5769.739746 210.211502 3598.446045 END IONS BEGIN IONS TITLE=CCMSLIB00016622109 PEPMASS=336.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tridecanal_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-16-17(20(23)24)13-14-19(18)22/h13-14,16,21-22H,2-12,15H2,1H3,(H,23,24) INCHIAUX=KGCIVMSUHBYGEB-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2560 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622109 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622109 SCANS=2 54.183868 219481.1875 57.07048 467901.40625 77.667664 266068.6875 84.06221 765384.5 87.456642 307698.4375 92.551361 1503900.375 120.044632 495369.6875 136.039001 1363081.25 148.038712 384249.1875 154.049301 1257925.0 166.049561 1719792.625 180.06456 1456857.625 181.068069 978762.6875 192.102356 706340.375 192.137115 449698.53125 192.89502 322930.78125 194.153717 455051.4375 206.15303 413067.15625 209.104172 474146.28125 219.124847 5431231.5 220.132751 13196834.0 220.16684 390858.21875 233.140198 6754631.5 233.163773 414584.59375 234.148193 14717256.0 236.129013 339337.375 237.135147 13977131.0 238.143021 3496017.0 247.154037 371508.1875 250.141891 387692.5 251.150391 15510599.0 252.158264 2387030.25 262.17984 601305.3125 264.158752 484780.09375 265.162292 1944033.75 279.18103 450979.8125 290.245331 748152.3125 318.241699 51192640.0 336.252106 167514016.0 336.337097 1112152.5 337.255646 585247.875 348.141663 370858.125 END IONS BEGIN IONS TITLE=CCMSLIB00016622110 PEPMASS=336.252 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=GNPS-ALKYLAMINES-LIBRARY NAME=Tridecanal_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C20H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-18-16-17(20(23)24)13-14-19(18)22/h13-14,16,21-22H,2-12,15H2,1H3,(H,23,24) INCHIAUX=KGCIVMSUHBYGEB-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622110 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622110 SCANS=3 57.070728 65626.867188 62.329399 4378.703613 63.28228 4379.712891 71.086357 5373.915527 81.534401 4818.723145 84.062111 12577.170898 85.101151 5793.442871 92.552567 23627.716797 108.044403 7898.892578 108.186478 5117.317383 110.059998 9053.407227 112.693771 4758.25 123.468407 6107.320312 124.039253 6569.788574 136.039093 76811.25 143.052124 8466.954102 143.474731 5070.134277 148.039291 10909.286133 153.041916 16895.417969 154.049469 98208.867188 162.703308 5255.313965 164.069748 6512.58252 166.049637 87756.890625 176.143219 5258.475586 180.064987 23296.802734 181.069199 21944.339844 188.916138 5559.411621 192.101898 10836.991211 192.13768 21224.367188 194.153519 24653.488281 206.116577 9631.395508 206.154205 8787.805664 208.168869 7301.972168 219.124329 45607.875 220.132614 751305.3125 223.119797 22156.628906 233.140015 39985.671875 234.148361 180212.078125 234.166367 4201.282227 237.135284 232843.59375 238.143036 436577.8125 247.157516 5517.030762 248.163803 76341.445312 249.077377 12571.378906 250.143402 26966.693359 251.149948 245989.578125 251.176834 9758.992188 252.158829 45095.949219 254.081894 7111.101562 262.178223 7184.233887 265.166412 23254.660156 266.174561 45129.429688 272.093384 33207.433594 279.180908 16476.873047 288.403137 6524.451172 294.499634 6138.143066 307.214813 6378.27002 318.213043 13124.6875 318.241638 614959.1875 324.394775 5309.173828 336.168427 22685.199219 336.252106 3482357.5 337.253998 8665.77832 341.871643 5906.848633 END IONS BEGIN IONS TITLE=CCMSLIB00016622111 PEPMASS=266.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-10-16-13-11-12(15(18)19)8-9-14(13)17/h8-9,11,16-17H,2-7,10H2,1H3,(H,18,19) INCHIAUX=MNZFHECMTDAGFQ-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:3171 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622111 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622111 SCANS=4 57.01067 4137.489258 57.070671 39446.332031 65.231667 3734.601074 71.083023 4833.762695 71.086143 53950.292969 76.051514 4613.195801 92.551163 24168.605469 108.044144 10781.359375 110.060173 35020.367188 120.083099 4319.802246 135.031433 15071.739258 136.028107 8520.803711 136.038986 388318.375 136.046677 8490.308594 136.0495 11866.000977 149.10704 4371.831055 153.041565 127017.546875 153.054123 5002.180664 154.049438 395507.65625 167.057175 4525.770508 180.185501 4481.566895 237.534897 5425.666992 248.13739 10296.744141 248.163757 305121.53125 266.174164 1716120.5 266.232849 11006.453125 END IONS BEGIN IONS TITLE=CCMSLIB00016622112 PEPMASS=266.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-10-16-13-11-12(15(18)19)8-9-14(13)17/h8-9,11,16-17H,2-7,10H2,1H3,(H,18,19) INCHIAUX=MNZFHECMTDAGFQ-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2254 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622112 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622112 SCANS=5 55.055191 21163.847656 56.28809 17657.746094 57.06802 37974.183594 57.070641 470131.0625 62.039871 76755.578125 62.042858 25960.464844 66.542183 155530.71875 67.510773 20432.251953 68.04995 22904.4375 70.70314 24175.832031 74.376579 18943.552734 78.034851 41328.421875 83.371239 18855.626953 92.049843 26428.265625 92.549637 84914.953125 92.554787 31981.484375 93.052383 28334.728516 93.057426 125937.984375 94.065269 26103.998047 96.044861 28293.822266 106.065231 54016.058594 107.049271 60512.800781 109.052223 66379.71875 120.044571 40295.847656 120.080757 57143.882812 121.052002 191399.015625 122.060013 533775.6875 122.068672 27573.316406 123.067207 30780.486328 124.075638 555359.5625 133.064148 133862.1875 134.059113 33794.363281 135.031006 81800.375 136.075775 282300.75 147.079849 94130.429688 148.038452 175966.375 148.074478 38751.257812 149.046753 4471789.5 150.029648 69862.40625 150.054596 10952932.0 150.08725 33220.535156 151.038513 34968.058594 152.070694 28973.382812 153.041382 269451.59375 162.054428 51326.972656 163.059662 31771.638672 164.069489 31437.746094 166.049179 502816.75 166.062485 19180.6875 167.057281 12871581.0 168.065018 4819777.5 180.064957 223214.65625 181.068726 247691.203125 192.17244 28210.746094 209.066666 45124.210938 220.167801 192802.59375 233.140778 629494.1875 248.094284 95053.140625 248.110565 234072.859375 248.121155 187555.96875 248.163727 30241486.0 248.206467 157346.0625 248.217224 208587.359375 248.232666 68391.179688 251.129761 26467.667969 251.150772 1596591.0 264.079376 43377.851562 266.048492 67996.648438 266.062622 38121.464844 266.080627 68467.78125 266.098145 208635.296875 266.114471 551345.9375 266.128357 383589.84375 266.174164 74863704.0 266.221466 403919.3125 266.233612 446786.3125 266.251373 184328.265625 266.26767 87427.226562 266.284088 67647.617188 268.179169 45217.875 268.293274 38537.265625 END IONS BEGIN IONS TITLE=CCMSLIB00016622113 PEPMASS=266.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-10-16-13-11-12(15(18)19)8-9-14(13)17/h8-9,11,16-17H,2-7,10H2,1H3,(H,18,19) INCHIAUX=MNZFHECMTDAGFQ-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2347 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622113 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622113 SCANS=6 51.380131 1828.488892 51.577671 1844.469604 53.16151 2224.865479 57.070629 44100.03125 59.241058 1947.10791 60.10717 1878.127197 65.025917 2597.784912 66.542488 5584.782227 68.385002 2567.552979 70.316139 2246.209229 71.086098 50222.3125 71.518471 2267.265869 79.48494 2254.907227 92.549507 8267.270508 106.064957 4442.276367 108.044418 10557.703125 110.060333 41450.472656 117.069847 54604.417969 118.073578 4740.526855 122.059837 9981.5625 124.075668 7321.654785 129.832031 2413.854736 135.030823 15040.038086 136.03894 370144.8125 136.075211 5498.068359 136.951477 2932.119629 148.112381 3060.415527 149.04686 24743.158203 150.054611 123850.476562 153.041595 146695.671875 154.049423 373147.4375 166.049362 40133.066406 167.057205 184499.125 168.065002 64944.617188 174.742569 2765.226318 179.398834 2279.019775 180.064804 7053.018066 181.069107 11740.946289 192.065323 4241.699219 208.06041 8410.374023 209.06781 22153.501953 220.113693 5245.937012 220.168427 6219.821777 222.128952 4375.913086 227.247406 42770.960938 228.250626 2914.400391 230.080353 7242.722168 233.141525 3720.383057 237.136337 3411.574463 248.093262 19443.863281 248.163635 455364.875 251.151428 22072.316406 266.100342 35638.347656 266.127197 10460.019531 266.174042 2488785.75 266.221191 15159.008789 266.233398 17935.376953 END IONS BEGIN IONS TITLE=CCMSLIB00016622114 PEPMASS=266.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO3/c1-2-3-4-5-6-7-10-16-13-11-12(15(18)19)8-9-14(13)17/h8-9,11,16-17H,2-7,10H2,1H3,(H,18,19) INCHIAUX=MNZFHECMTDAGFQ-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622114 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622114 SCANS=7 51.667042 2189.6604 54.73505 2075.780273 64.898132 2363.068604 66.542107 8330.087891 66.545593 1687.289307 66.547043 2005.531738 75.78331 2477.789551 83.215538 2617.661377 92.54911 5544.430176 92.554787 3554.564453 95.933548 2684.745117 96.044319 2739.836426 108.694229 2734.669922 120.044312 5884.483887 133.064117 6876.040039 134.096207 3169.149658 135.067688 4849.298828 136.075363 16803.742188 138.09108 10556.083008 146.058136 2406.401611 147.043274 5416.519043 148.039459 5476.055176 150.09079 4838.48291 153.041183 9060.573242 162.090942 5843.872559 163.062286 76528.421875 164.070114 285620.40625 166.036026 4772.435547 166.049347 46473.878906 173.694626 2706.400146 176.069901 4952.549316 177.073044 4884.995117 180.065506 10077.291992 181.072815 479624.0 182.068085 1973.684814 182.080765 142661.1875 192.138412 3091.138428 194.08107 21413.726562 195.084091 40091.234375 202.0867 4516.581543 209.067139 16053.994141 219.124786 69607.03125 220.132599 58155.347656 220.166626 16174.816406 223.197601 2750.629639 230.080551 8847.306641 237.135208 494942.6875 238.143112 7312.487305 248.093735 20764.464844 248.105484 3062.178955 248.163757 808906.125 266.048462 4276.888672 266.099609 28303.451172 266.112915 27217.462891 266.128387 20144.619141 266.174194 3466513.25 266.221588 18576.142578 266.233582 20549.197266 END IONS BEGIN IONS TITLE=CCMSLIB00016622115 PEPMASS=260.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=Salicylaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NCc2ccccc2O)c1 INCHI=InChI=1S/C14H13NO4/c16-12-4-2-1-3-10(12)8-15-11-7-9(14(18)19)5-6-13(11)17/h1-7,15-17H,8H2,(H,18,19) INCHIAUX=RMGRIPFCMTUYMZ-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:1346 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622115 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622115 SCANS=8 61.806641 318575.21875 63.355942 281528.625 79.054703 1337215.0 92.550873 1189924.5 95.049553 756717.875 98.144463 322227.875 107.034508 830193.0 107.03756 944221.3125 107.049263 176516592.0 107.064171 971420.5 136.038986 4157763.25 140.962814 381362.3125 148.039444 699753.875 154.049484 31325206.0 166.049377 8713375.0 167.448029 361629.125 214.71965 326651.0 242.080246 2966357.0 260.08963 4138753.75 273.016357 385876.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016622116 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=GNPS-ALKYLAMINES-LIBRARY NAME=Trans-cinnamaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC/C=C/c2ccccc2)c1 INCHI=InChI=1S/C16H15NO3/c18-15-9-8-13(16(19)20)11-14(15)17-10-4-7-12-5-2-1-3-6-12/h1-9,11,17-18H,10H2,(H,19,20)/b7-4+ INCHIAUX=UGDSQYZKOLVQDT-QPJJXVBHSA-N PUBMED=5-ASA-A1to12.mzML:scan:2074 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622116 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622116 SCANS=9 67.67469 1596.786621 76.439323 1868.250488 91.054512 11330.09082 92.548714 3023.221436 92.553749 2707.013428 95.385262 1929.870728 96.859901 1921.249756 102.128242 2192.311035 111.631981 2106.2854 115.054268 9852.242188 117.069923 269707.375 128.228043 1902.079346 140.203125 1915.973877 156.891174 1717.256836 166.050079 2050.441895 198.091507 3323.464111 212.981644 1967.721313 234.112061 2738.217285 252.123108 5033.208496 270.110992 28182.513672 270.13501 4433.249512 END IONS BEGIN IONS TITLE=CCMSLIB00016622117 PEPMASS=242.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methylthiopropanal _5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO3S/c1-16-6-2-5-12-9-7-8(11(14)15)3-4-10(9)13/h3-4,7,12-13H,2,5-6H2,1H3,(H,14,15) INCHIAUX=NKNSALGGOAOMJF-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2235 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622117 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622117 SCANS=10 61.01136 18074.582031 74.076622 2149.550049 89.04232 466241.1875 92.551872 8076.796387 107.049004 2650.243896 118.672661 1886.611572 148.03833 4457.547363 153.041946 2629.946533 157.065277 2035.951538 166.049393 48912.535156 176.070343 6543.759277 194.08136 5803.29248 220.301117 1882.64624 224.073517 34523.148438 241.304459 2059.753662 242.08342 141057.609375 END IONS BEGIN IONS TITLE=CCMSLIB00016622118 PEPMASS=242.081 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-methylthiopropanal _5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CSCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO3S/c1-16-6-2-5-12-9-7-8(11(14)15)3-4-10(9)13/h3-4,7,12-13H,2,5-6H2,1H3,(H,14,15) INCHIAUX=NKNSALGGOAOMJF-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:1341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622118 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622118 SCANS=11 59.705669 1643.04834 61.01115 2159.456543 75.466919 1667.382935 89.042374 77093.265625 92.049873 8790.227539 92.548607 3770.078369 92.554619 4236.503906 94.435066 2258.566162 96.293503 2446.939453 107.049408 6115.3125 119.829987 1916.574463 120.044212 24431.353516 127.610992 2295.032471 136.038879 22854.117188 148.038773 20314.886719 153.041733 4152.506348 154.044754 4168.776855 166.049438 563356.8125 166.078568 3540.724854 167.056656 2647.126465 168.054489 2155.432373 186.091293 3211.506348 192.065582 4556.100586 204.967285 2225.01709 206.080566 4539.662598 224.070236 26672.771484 224.091522 14411.380859 242.08046 351205.28125 242.134018 3886.8396 260.090881 4548.437988 END IONS BEGIN IONS TITLE=CCMSLIB00016622119 PEPMASS=274.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=p-Anisaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2cc(C(=O)O)ccc2O)cc1 INCHI=InChI=1S/C15H15NO4/c1-20-12-5-2-10(3-6-12)9-16-13-8-11(15(18)19)4-7-14(13)17/h2-8,16-17H,9H2,1H3,(H,18,19) INCHIAUX=YSGSYJMVXAJHTI-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:1358 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622119 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622119 SCANS=12 52.985191 280734.21875 55.783661 241931.203125 67.264236 233976.15625 77.038834 365088.28125 79.055077 334159.15625 92.550056 691573.4375 95.049309 462535.53125 103.652122 292471.03125 104.744713 289169.15625 107.04924 109172256.0 111.491837 289246.125 135.031113 478945.9375 149.047241 832318.125 150.042114 651154.3125 150.054581 17207020.0 153.042221 1705897.0 156.409378 320474.0 162.053741 372430.21875 166.04921 1466347.75 167.057404 5036334.0 168.035217 1107079.75 168.065033 160528656.0 180.064743 2154470.0 233.825272 317596.5625 245.137787 334879.03125 256.094666 1321356.5 274.10611 11771705.0 281.239441 327830.4375 287.689117 304100.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016622120 PEPMASS=274.106 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=GNPS-ALKYLAMINES-LIBRARY NAME=p-Anisaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1ccc(CNc2cc(C(=O)O)ccc2O)cc1 INCHI=InChI=1S/C15H15NO4/c1-20-12-5-2-10(3-6-12)9-16-13-8-11(15(18)19)4-7-14(13)17/h2-8,16-17H,9H2,1H3,(H,18,19) INCHIAUX=YSGSYJMVXAJHTI-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:1534 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622120 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622120 SCANS=13 51.02393 6646.05127 51.93531 2432.468506 52.031731 7071.677246 53.039249 4353.975098 56.06525 2723.686279 56.304562 2565.02124 61.031181 3180.79248 63.70631 3527.852295 68.986397 2804.508301 69.346069 2920.155029 77.039383 8873.414062 78.046799 28646.318359 89.038322 3632.680176 91.054604 33541.746094 95.049377 31553.904297 105.044296 5789.997559 106.041527 12957.360352 107.049187 61593.519531 120.421661 3986.873779 120.429169 5690.876465 121.030853 13395.633789 121.041199 23318.078125 121.046379 72437.539062 121.050682 46769.847656 121.064697 10484371.0 121.079102 68484.546875 121.082802 74366.75 121.088127 25126.730469 121.103699 14930.777344 121.204582 3454.76001 121.704857 4497.432617 122.055222 4559.227539 122.067947 300344.46875 150.054672 5954.825195 161.132187 12014.416016 167.057922 5115.301758 168.064972 87645.257812 203.748276 3526.412598 274.102051 48913.238281 274.132782 6088.875977 274.169159 5193.210938 274.214386 5138.140625 287.286682 3930.107422 END IONS BEGIN IONS TITLE=CCMSLIB00016622121 PEPMASS=210.075 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=pyruvaldehyde_5-ASA (known isomers: 1; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H11NO4/c1-6(12)5-11-8-4-7(10(14)15)2-3-9(8)13/h2-4,11,13H,5H2,1H3,(H,14,15) INCHIAUX=PQMNENBHVWJZFI-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:399 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622121 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622121 SCANS=14 51.991692 2479.172607 59.07024 2030.271118 63.97702 2693.552246 87.044319 3093.830811 88.099297 2200.156006 92.553833 2719.37793 94.266037 2185.476807 105.033508 7852.870605 105.382187 2579.06958 107.070557 3596.062256 108.566833 3133.439941 118.064827 9761.732422 120.080803 6664.639648 122.059959 4286.328613 127.122612 6082.316406 130.065231 6063.088867 130.158615 9816.456055 135.031128 46129.878906 136.038818 5986.618652 136.075226 11612.566406 138.119156 2525.07251 146.059677 49604.976562 148.075195 46686.835938 149.022171 3530.299072 150.054443 5477.964355 151.038422 17814.158203 152.033905 35868.863281 153.041595 1102623.125 153.06723 8138.819336 158.070663 4468.32959 164.055725 4685.676758 164.070175 13505.604492 165.053406 5319.047852 165.085114 12123.380859 166.086105 5183.67627 167.057343 14404.944336 168.064865 2840.566406 171.159485 7037.682617 172.180328 34625.570312 174.05452 90574.8125 175.057281 2976.60791 175.189682 2432.830322 180.064056 3091.057373 181.072647 9479.504883 183.159363 2677.352295 183.195602 3714.811523 185.451843 2845.970947 192.064987 571777.6875 192.083862 6333.902344 192.101044 48160.847656 193.048874 11070.933594 193.066238 2458.588623 210.0755 834495.6875 210.10936 124128.789062 210.130798 3646.99707 210.144806 5523.356445 210.149429 5769.739746 210.211502 3598.446045 END IONS BEGIN IONS TITLE=CCMSLIB00016622122 PEPMASS=320.111 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Syringaldehyde _5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2cc(C(=O)O)ccc2O)cc(OC)c1O INCHI=InChI=1S/C16H17NO6/c1-22-13-5-9(6-14(23-2)15(13)19)8-17-11-7-10(16(20)21)3-4-12(11)18/h3-7,17-19H,8H2,1-2H3,(H,20,21) INCHIAUX=FDHOZXXAOHXZDM-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:1891 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622122 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622122 SCANS=15 59.152149 1704.843262 73.079887 2048.195801 74.702881 2325.817871 78.046921 3884.291748 92.548729 4771.954102 92.554657 5023.919434 105.914581 1967.829712 106.041344 4353.590332 123.043716 15533.125 124.051613 4604.782715 151.03862 4626.258301 152.046661 6942.296387 154.722076 2449.893555 166.05011 7888.367188 167.069855 1115574.75 168.073776 8440.674805 192.625092 2721.533447 288.083282 16904.484375 302.099182 3261.515137 END IONS BEGIN IONS TITLE=CCMSLIB00016622123 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hexanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO3/c1-2-3-4-5-8-14-11-9-10(13(16)17)6-7-12(11)15/h6-7,9,14-15H,2-5,8H2,1H3,(H,16,17) INCHIAUX=XZQJNWMPGZZLJH-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:1300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622123 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622123 SCANS=16 51.862911 2232.763916 56.477699 2142.058838 59.481449 2163.981201 59.534679 9693.768555 67.568657 2120.253418 78.615372 2440.505859 89.042137 8087.011719 92.553001 3206.068359 106.354469 2616.593262 107.036217 3034.540527 120.044029 21134.177734 120.080887 2986.30127 131.069855 2467.266846 133.064682 2808.84082 134.095215 3045.663818 136.038864 9356.605469 136.074905 4026.24707 144.746338 3131.50708 148.039642 6174.650879 149.082932 7610.333008 150.090942 19627.863281 151.098969 4149.549316 152.106583 10027.921875 153.041336 8350.600586 154.049423 9372.953125 161.046997 2943.145996 161.058289 14148.067383 163.061447 3646.47583 164.106888 3993.294434 166.049561 28935.03125 176.070068 3317.325439 176.142334 4709.710449 177.061676 3490.479004 177.065338 2498.909668 177.07785 151959.09375 177.093704 5345.926758 178.085754 355801.21875 179.069687 4567.272461 180.064087 2617.202148 181.072662 16691.804688 181.085739 2619.220947 190.085922 3560.298828 191.088943 22513.869141 192.138443 18539.173828 193.146027 3614.404053 194.080399 11950.71875 194.152557 3425.786133 195.088531 1144438.5 195.125183 6430.595215 196.077988 5806.189941 196.09639 133455.296875 196.10968 2947.566895 208.09613 30017.710938 209.099716 152946.859375 220.077408 3709.890869 220.097183 15453.560547 220.106567 2509.797852 220.132553 978006.4375 220.176849 6596.303711 238.066437 4014.175781 238.077637 9252.076172 238.091873 23403.181641 238.103561 32523.505859 238.142975 3853552.75 238.193832 24270.337891 239.146484 2590.225098 240.149353 2858.099121 248.242645 2883.790527 END IONS BEGIN IONS TITLE=CCMSLIB00016622124 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hexanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO3/c1-2-3-4-5-8-14-11-9-10(13(16)17)6-7-12(11)15/h6-7,9,14-15H,2-5,8H2,1H3,(H,16,17) INCHIAUX=XZQJNWMPGZZLJH-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2801 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622124 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622124 SCANS=17 50.349731 1828.580444 52.875431 1994.70105 57.070599 10656.748047 59.53503 2538.136719 59.921501 1912.150391 61.317101 2111.219727 68.680679 2310.827148 71.341713 2148.280273 73.313187 2868.231934 79.349182 2379.884277 83.953987 1916.146484 85.101669 13722.787109 91.01265 2292.98584 91.521156 2273.589844 92.049026 2229.825195 92.551567 3927.873047 108.044502 12897.771484 110.060097 43143.875 113.799019 2490.374023 122.060463 2963.166748 135.030869 12276.426758 136.038986 325088.375 153.028381 2683.096191 153.041611 164954.40625 153.054352 5721.521973 154.049469 393565.53125 154.059174 7590.406738 192.138046 14442.989258 194.153397 7205.873047 195.088394 9636.431641 220.132523 457916.71875 238.14296 1733589.75 238.193207 10432.18457 238.206604 5044.930176 239.147354 2808.023926 END IONS BEGIN IONS TITLE=CCMSLIB00016622125 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hexanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO3/c1-2-3-4-5-8-14-11-9-10(13(16)17)6-7-12(11)15/h6-7,9,14-15H,2-5,8H2,1H3,(H,16,17) INCHIAUX=XZQJNWMPGZZLJH-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2341 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622125 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622125 SCANS=18 51.03503 5045.189453 52.95731 6966.099609 57.07061 12992.342773 66.890518 6006.873047 76.083076 5723.349121 85.101677 16485.771484 85.548042 6557.804688 92.549988 36347.203125 95.706779 6716.164062 110.060127 40027.867188 135.031281 34694.113281 136.02832 8335.890625 136.038986 357034.375 136.046738 6918.030762 136.049652 12304.432617 153.041611 164322.0625 154.0495 456927.5 154.059708 6818.827637 161.644577 5918.533203 178.08519 11083.458008 195.088791 18748.761719 200.779114 6923.882324 220.098785 15304.686523 220.132614 443786.125 220.154907 14362.498047 238.14296 1710455.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622126 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hexanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO3/c1-2-3-4-5-8-14-11-9-10(13(16)17)6-7-12(11)15/h6-7,9,14-15H,2-5,8H2,1H3,(H,16,17) INCHIAUX=XZQJNWMPGZZLJH-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2012 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622126 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622126 SCANS=19 53.345772 4411.530762 55.823978 4909.16748 56.98489 4655.318848 57.070469 14218.768555 58.344631 4232.359863 59.992008 4151.883789 63.82296 4681.720703 75.707703 5015.54248 85.101471 12072.458008 92.549583 17646.314453 108.044357 8840.339844 110.06015 51125.777344 118.899849 5383.672363 135.031265 23574.015625 136.038986 400325.09375 136.049713 10819.741211 140.760452 5250.067871 153.04158 184893.765625 154.049469 490972.375 154.063065 6418.479004 164.070587 8226.445312 182.080688 11034.485352 192.081833 6972.073242 194.097214 7632.756348 195.088806 13537.950195 212.108551 8343.007812 220.110077 9162.915039 220.132523 485886.9375 220.154617 12827.037109 221.107895 10054.450195 238.14296 1977818.625 END IONS BEGIN IONS TITLE=CCMSLIB00016622127 PEPMASS=308.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Undecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-13-19-16-14-15(18(21)22)11-12-17(16)20/h11-12,14,19-20H,2-10,13H2,1H3,(H,21,22) INCHIAUX=ULAWLLYEDVYLSB-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2731 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622127 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622127 SCANS=20 50.461861 16418.267578 50.94595 15024.168945 55.980701 17141.611328 57.070702 171022.9375 61.731621 17924.716797 66.251457 16990.724609 67.017738 18868.289062 69.729271 18549.367188 71.085869 82831.0625 85.101379 57009.089844 92.548973 59743.84375 92.555252 35557.089844 108.044083 48874.636719 110.060188 121756.5625 135.030777 65635.453125 136.028275 34519.527344 136.038971 1258247.0 136.047729 19451.507812 136.049652 32775.816406 138.130432 23634.583984 148.040833 23011.765625 153.041672 367738.71875 154.049484 1299523.125 166.049011 68277.171875 174.054382 40144.730469 192.064957 88534.203125 192.614655 23099.5625 210.07515 91006.820312 233.14003 117708.59375 251.126083 29747.796875 251.150665 463691.78125 290.173676 436749.0 290.209747 1042589.8125 308.184662 878999.9375 308.220184 5575041.0 308.249481 85714.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016622128 PEPMASS=308.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Undecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-13-19-16-14-15(18(21)22)11-12-17(16)20/h11-12,14,19-20H,2-10,13H2,1H3,(H,21,22) INCHIAUX=ULAWLLYEDVYLSB-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2386 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622128 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622128 SCANS=21 57.070492 9431.43457 60.163658 2236.6521 66.30825 2666.779785 71.085823 6744.350098 77.053978 2376.826172 82.911667 2550.986328 92.552322 11490.553711 110.059837 8630.336914 125.242073 3021.631592 136.03891 57917.273438 136.267242 2446.873291 137.042801 4780.888184 138.24971 2659.932129 149.412827 2934.997314 151.631149 3046.773926 153.041672 16281.707031 154.049438 87475.476562 155.052444 10750.272461 166.049332 9354.051758 166.221191 2711.046631 178.085892 8631.527344 180.066162 3381.798584 181.071793 3348.207031 195.088943 15383.453125 196.095596 4778.328613 205.109222 2978.078369 206.116776 12030.136719 206.153275 8008.487305 208.168991 14965.111328 209.105606 2869.279053 220.132431 27037.0625 220.168869 3030.290527 222.184677 11107.43457 223.119415 18314.964844 233.140381 5344.163086 234.148148 326380.21875 237.135315 21751.597656 238.142532 29862.599609 247.156036 9329.660156 248.163635 261886.09375 248.190552 5620.364746 249.166824 6000.27832 251.150848 61946.386719 251.176285 4232.955078 252.158524 402989.09375 262.214874 3676.72876 265.137573 4515.597168 265.16626 117016.1875 266.152649 4072.600586 266.174133 198437.046875 267.155609 1616.480469 267.17749 93713.492188 270.290222 3358.849121 279.178101 6661.128418 290.177216 6319.497559 290.210114 79495.84375 308.147369 6927.349121 308.220795 1050307.0 309.225891 3209.655762 END IONS BEGIN IONS TITLE=CCMSLIB00016622129 PEPMASS=308.221 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=GNPS-ALKYLAMINES-LIBRARY NAME=Undecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C18H29NO3/c1-2-3-4-5-6-7-8-9-10-13-19-16-14-15(18(21)22)11-12-17(16)20/h11-12,14,19-20H,2-10,13H2,1H3,(H,21,22) INCHIAUX=ULAWLLYEDVYLSB-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2626 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622129 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622129 SCANS=22 57.070709 240992.28125 59.6409 20554.476562 69.957443 23403.931641 70.834793 26281.28125 71.086113 149326.78125 85.101547 175341.890625 92.550598 123511.03125 94.964233 24299.998047 100.024803 26391.292969 108.044273 69901.210938 110.060204 229527.953125 120.080887 27218.363281 122.060547 24482.101562 135.031403 72788.21875 135.358582 28942.84375 136.028275 42095.0625 136.039032 2070083.25 136.049469 58386.230469 136.67688 23487.136719 138.071609 38010.195312 148.056046 41723.1875 153.041687 515958.28125 154.04953 1925920.5 154.059738 30849.369141 164.050888 92421.304688 166.06601 57530.558594 206.09787 295251.59375 207.093246 36870.875 212.636566 25735.802734 220.112366 138948.09375 234.148117 340799.875 236.180527 33237.730469 238.123566 36737.347656 245.180405 32865.195312 246.165863 41583.457031 251.150528 75149.398438 252.157928 86792.164062 258.339203 27314.097656 262.15976 324386.09375 264.175842 59094.082031 273.175659 107512.359375 280.171448 77683.070312 282.186676 134542.953125 290.210419 1650489.625 290.487366 27771.279297 291.186707 226155.546875 308.220886 8562642.0 309.224243 41168.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016622130 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Nonanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-11-17-14-12-13(16(19)20)9-10-15(14)18/h9-10,12,17-18H,2-8,11H2,1H3,(H,19,20) INCHIAUX=GZUBTAWEWUMWDB-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2350 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622130 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622130 SCANS=23 55.473969 4810.829102 57.067989 6557.719727 57.070671 87048.617188 65.543953 11881.730469 70.046051 45451.339844 71.086151 125683.679688 78.03405 6245.43457 78.531853 5499.699707 79.054688 8097.397949 89.042137 6970.805176 92.235107 4940.082031 92.549637 27944.865234 92.555901 10557.839844 93.0578 25921.269531 94.065247 10537.848633 96.044571 9556.762695 106.065178 10764.563477 107.049103 8645.351562 109.052147 19135.34375 120.044533 6993.373047 120.080467 22756.734375 121.052078 50037.394531 122.05986 171146.359375 123.067619 7328.323242 124.075493 147433.9375 133.064667 28021.261719 135.031494 19694.849609 136.075455 68430.25 139.062378 7099.592285 145.06572 7034.70166 147.079788 17895.962891 148.038864 42220.835938 148.075577 13460.396484 149.046722 766199.6875 150.029831 21493.414062 150.054565 2872267.25 150.086685 9602.482422 152.069809 9076.930664 153.041687 84427.71875 153.052994 7385.26709 161.096191 6701.530762 162.054947 20193.855469 163.058273 20522.488281 164.070465 33314.75 166.049561 133600.3125 167.028473 22693.240234 167.057236 3557460.5 168.064987 1378834.125 178.085358 17680.832031 180.064682 102759.757812 181.06868 140503.515625 182.080261 9505.34375 195.087891 29267.119141 206.190231 14481.599609 219.123413 7499.586914 220.134109 10783.402344 224.073685 18491.134766 234.073532 9915.748047 234.184158 61988.398438 235.094498 78767.882812 236.200897 11112.983398 237.134811 23626.8125 240.068359 15362.603516 242.084839 9350.913086 247.15535 104455.695312 251.149399 28097.246094 253.104767 151615.328125 254.102676 9378.374023 262.104706 18450.496094 262.121552 36949.832031 262.134186 29040.826172 262.17923 5881996.5 262.225525 30449.962891 262.237274 38473.761719 265.137024 14170.557617 265.16629 464005.125 277.933136 13447.878906 280.055664 12620.851562 280.069458 14347.744141 280.106964 34697.710938 280.125671 130241.617188 280.13913 103667.40625 280.189728 19140428.0 280.23938 83103.382812 280.25473 126493.921875 280.272614 53115.96875 280.290558 22538.914062 280.306183 9381.09375 280.330292 12762.931641 281.1922 8041.897461 282.193542 14587.074219 282.472931 10776.269531 END IONS BEGIN IONS TITLE=CCMSLIB00016622131 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=Nonanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-8-11-17-14-12-13(16(19)20)9-10-15(14)18/h9-10,12,17-18H,2-8,11H2,1H3,(H,19,20) INCHIAUX=GZUBTAWEWUMWDB-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2241 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622131 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622131 SCANS=24 65.543671 27848.4375 70.045952 73971.195312 70.049294 19302.154297 82.685913 14922.043945 85.101471 32678.601562 92.548111 36403.570312 92.553596 34493.027344 107.036789 24389.900391 108.044456 26955.197266 110.059708 24775.4375 120.044037 133104.328125 121.051987 40421.09375 122.059792 22527.789062 133.064499 58338.867188 134.060638 23862.240234 134.095871 34788.984375 136.038895 170814.40625 148.039566 78105.539062 148.110794 25994.267578 149.084091 85434.226562 150.091217 149248.015625 152.106827 99252.09375 153.041504 74532.992188 154.049133 202174.828125 161.05928 47554.246094 162.056183 20745.082031 162.090378 28400.179688 164.106873 69623.945312 166.04953 314379.09375 176.070282 61603.8125 176.106735 25128.517578 177.061691 19450.556641 177.077881 1354654.75 178.085693 3337111.0 180.065048 62535.945312 181.06813 99666.867188 190.085876 47149.410156 191.089401 50281.839844 191.129242 33952.554688 192.137405 81424.164062 194.08075 56300.996094 194.152847 37463.125 195.088501 4491668.5 196.077621 35790.496094 196.096329 1217853.0 196.115189 33410.011719 208.096375 230494.265625 209.099442 529945.25 218.190186 38932.878906 219.124603 1362532.625 220.132538 1825684.875 230.080399 22799.710938 233.135712 24080.830078 234.184158 144090.15625 236.126434 44777.214844 236.200073 33058.78125 237.135086 4167284.75 238.142838 413963.25 244.169922 21841.154297 250.142014 43964.597656 251.146698 343076.96875 262.10556 54821.996094 262.120941 99166.039062 262.134857 47490.410156 262.179199 13158658.0 262.236511 92672.929688 280.109253 61948.035156 280.124451 253001.515625 280.138824 167716.3125 280.189697 34210572.0 280.239777 181509.171875 280.254028 204480.25 280.272736 86544.335938 280.309601 25697.144531 280.324646 25976.013672 281.19281 37665.015625 END IONS BEGIN IONS TITLE=CCMSLIB00016622132 PEPMASS=252.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=heptanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h7-8,10,15-16H,2-6,9H2,1H3,(H,17,18) INCHIAUX=DVTIQIYYBLIMQS-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2049 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622132 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622132 SCANS=25 53.28101 28193.933594 60.27943 23554.09375 77.178703 25257.001953 92.550652 47115.558594 110.561157 28767.849609 122.060059 52694.347656 124.075706 67248.820312 132.435074 33828.667969 136.075165 37192.253906 142.337738 35226.394531 149.046677 513737.875 150.054703 1052653.625 153.042786 34742.914062 162.055115 41240.773438 163.057922 53755.824219 166.049271 54261.058594 167.057327 1532140.25 168.065155 462246.0625 180.064911 217353.953125 181.068481 367037.25 206.154282 32879.195312 219.125534 49619.382812 234.148148 3932398.5 237.135284 134478.359375 252.158569 10142449.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622133 PEPMASS=252.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=heptanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h7-8,10,15-16H,2-6,9H2,1H3,(H,17,18) INCHIAUX=DVTIQIYYBLIMQS-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2389 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622133 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622133 SCANS=26 52.40567 2517.218018 55.055012 3506.040039 57.070648 384359.6875 57.073078 7848.668945 57.074879 4871.707031 63.038528 19846.974609 65.545174 2824.180176 71.086143 4966.435547 79.042313 4559.273926 80.049896 5816.959961 91.364418 3071.534668 92.049789 10993.09668 92.550858 19577.876953 95.036301 3719.302246 95.420387 2888.405762 95.475121 3149.393066 106.065468 15361.817383 107.037163 3619.665771 108.044411 55564.898438 110.060127 251541.203125 117.070007 7879.801758 122.060173 17267.767578 125.047447 4309.837402 126.054787 9536.396484 133.064423 5946.959961 135.030914 77595.734375 135.040817 3924.197021 136.01741 14638.447266 136.022491 9590.12793 136.038971 2015638.125 136.060455 13432.317383 138.054565 6269.506836 150.05484 15980.602539 152.033829 9032.355469 153.032166 15959.313477 153.041626 856162.6875 153.067337 4631.254883 154.016312 5079.360352 154.02356 18280.689453 154.049438 2352293.75 154.069641 7619.139648 154.07579 16299.758789 157.168915 7570.517578 167.057343 17100.556641 168.064667 6441.814941 192.138321 5563.068359 196.195755 4844.543457 206.15303 13513.828125 208.168808 5146.62207 234.100281 9150.612305 234.148117 1381310.625 235.225983 8977.188477 250.230988 4566.76416 252.07254 12028.338867 252.087646 24213.957031 252.104156 56651.011719 252.115799 59725.0625 252.158615 8999392.0 252.201324 34650.355469 252.213913 57468.550781 252.260254 8687.349609 253.163284 6176.640625 254.108521 6074.476074 END IONS BEGIN IONS TITLE=CCMSLIB00016622134 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=heptanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h7-8,10,15-16H,2-6,9H2,1H3,(H,17,18) INCHIAUX=DVTIQIYYBLIMQS-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2253 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622134 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622134 SCANS=27 53.005569 27824.380859 57.070641 1423071.75 57.072922 24535.794922 57.073509 46548.667969 58.554798 31949.476562 61.102711 29386.658203 62.035839 25882.580078 63.038799 80544.023438 67.270889 29915.0 67.687508 39833.328125 72.436401 30975.039062 79.042793 36296.386719 84.50605 30418.878906 92.050079 37884.984375 92.548981 76061.695312 92.553963 68723.585938 106.065201 72359.554688 108.044594 211344.640625 110.060173 860638.0 122.059883 43478.527344 122.589333 38511.273438 135.031158 600898.8125 136.038986 7631095.0 153.031876 54262.484375 153.041611 2809509.0 154.049454 8608913.0 163.52066 35240.1875 206.153641 54283.246094 234.148148 9182310.0 252.104111 194748.40625 252.1586 33819992.0 252.213852 215454.4375 255.556 39517.335938 END IONS BEGIN IONS TITLE=CCMSLIB00016622135 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=heptanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h7-8,10,15-16H,2-6,9H2,1H3,(H,17,18) INCHIAUX=DVTIQIYYBLIMQS-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:1503 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622135 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622135 SCANS=28 54.066391 2499.468994 55.6367 2561.936768 60.062981 2905.5979 60.066509 2277.258545 61.118931 2625.96875 63.038582 6005.697754 91.774757 2946.471436 96.570374 2792.082275 113.842438 2737.91748 120.04422 12220.205078 136.039017 6818.792969 147.079819 7132.916016 147.217102 2806.785156 148.039581 3974.908691 149.083069 4357.942383 150.091263 6974.15332 152.106461 6574.083984 153.041519 6046.424316 154.049301 5966.397949 161.058487 3351.39917 164.106476 11988.820312 166.049271 14231.458008 166.122238 7708.815918 177.077713 59904.816406 178.08577 151379.65625 178.1017 5085.126953 180.064896 4915.602539 181.069748 6463.829102 182.081619 3748.885498 190.085419 4585.586914 191.093628 53749.113281 192.101334 122013.796875 194.080673 5040.041992 195.088486 391055.21875 196.080322 4523.549316 196.096725 63121.308594 205.1064 3368.75293 206.152908 9413.219727 208.095718 14106.164062 208.168976 3505.775391 209.10376 351251.59375 210.111969 40927.121094 222.111847 10000.008789 223.115128 36150.828125 234.148117 662694.9375 252.158539 2771530.0 252.21344 16957.804688 253.163437 3645.054688 END IONS BEGIN IONS TITLE=CCMSLIB00016622136 PEPMASS=274.141 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=GNPS-ALKYLAMINES-LIBRARY NAME=heptanal_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h7-8,10,15-16H,2-6,9H2,1H3,(H,17,18) INCHIAUX=DVTIQIYYBLIMQS-UHFFFAOYSA-N PUBMED=5-ASA-A1to12.mzML:scan:2016 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622136 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622136 SCANS=29 56.853481 1844.577515 57.08012 1878.366455 57.333511 1996.057007 69.266747 1867.436768 75.037163 2004.265137 85.479843 1914.004272 89.900551 1727.817139 92.553322 2457.999512 107.049187 5956.782227 121.065079 10494.920898 121.072151 2282.921143 121.461761 1895.377441 145.049515 41961.644531 161.13208 11084.990234 168.065323 10557.776367 179.009155 1934.199463 185.323181 2211.093994 188.031036 3353.155518 189.039169 347062.78125 190.158432 2169.047119 202.04715 7275.039551 203.050797 11730.169922 215.127823 8536.19043 230.150391 8530.373047 259.117096 38763.402344 259.143188 3585.831299 274.140137 237918.75 274.215393 15007.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016622137 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=GNPS-ALKYLAMINES-LIBRARY NAME=cis-4-decanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-7,10-11,13,18-19H,2-5,8-9,12H2,1H3,(H,20,21)/b7-6- INCHIAUX=QBTGXXGZWLHRDG-SREVYHEPSA-N PUBMED=5-ASA-B1to12.mzML:scan:2564 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622137 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622137 SCANS=30 50.284691 7091.271973 55.052589 8114.137695 55.054989 114047.21875 57.070438 24969.507812 59.707649 9181.710938 64.055771 7334.252441 66.540894 7321.837891 67.054657 9567.274414 69.067078 14757.397461 69.070534 164271.515625 71.085922 12735.664062 73.046516 10954.407227 81.070152 19472.697266 83.085953 383586.78125 92.549622 26300.253906 95.085693 27764.994141 97.095497 10749.973633 97.101448 187654.15625 108.044777 7993.131836 110.059891 32694.65625 120.044281 22234.095703 121.064743 27888.982422 122.059837 29441.050781 128.927628 9641.647461 135.031158 17128.279297 136.03894 362060.75 136.046463 7046.674805 137.059097 18962.742188 137.131821 22128.388672 138.135254 14710.066406 138.249817 7897.601074 148.026794 16462.101562 148.038864 415253.5 148.075409 12369.991211 150.054337 38492.195312 153.041504 142925.703125 154.0495 347087.84375 161.059082 11458.637695 162.090912 10147.902344 166.049393 1598415.125 191.836929 9146.996094 218.190231 10336.621094 246.184845 69459.5625 264.2323 8943.984375 274.179108 1899719.125 292.122742 24611.908203 292.189575 4562235.0 292.258392 31718.109375 308.064972 10141.834961 END IONS BEGIN IONS TITLE=CCMSLIB00016622138 PEPMASS=292.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=cis-4-decanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-7,10-11,13,18-19H,2-5,8-9,12H2,1H3,(H,20,21)/b7-6- INCHIAUX=QBTGXXGZWLHRDG-SREVYHEPSA-N PUBMED=5-ASA-B1to12.mzML:scan:3196 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622138 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622138 SCANS=31 55.055019 263723.40625 59.97427 38600.144531 67.656197 36972.015625 69.070503 380321.84375 73.046593 39449.453125 83.081322 46063.554688 83.085968 698638.125 86.948997 43223.386719 88.717987 39584.257812 92.549637 205940.359375 93.411339 44687.195312 97.101479 263897.90625 110.060204 57818.28125 135.031082 45874.300781 136.038956 777324.125 148.038834 954517.6875 148.050186 75595.195312 153.041412 336402.3125 154.049545 645426.8125 162.09053 49595.578125 166.034912 75860.976562 166.049377 3464965.25 166.063812 98609.039062 175.515976 38699.3125 176.646057 44021.980469 197.725464 41199.324219 246.18512 108304.65625 274.179077 4602164.5 292.189575 8175912.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622139 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=GNPS-ALKYLAMINES-LIBRARY NAME=cis-4-decanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C\CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-7,10-11,13,18-19H,2-5,8-9,12H2,1H3,(H,20,21)/b7-6- INCHIAUX=QBTGXXGZWLHRDG-SREVYHEPSA-N PUBMED=5-ASA-B1to12.mzML:scan:2444 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622139 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622139 SCANS=32 52.503231 258343.40625 55.055038 5511474.0 57.07058 773876.75 59.3661 293948.875 59.907471 275438.28125 60.338341 279358.8125 61.47681 278057.71875 64.19445 322735.15625 68.024269 309487.46875 69.066719 283780.25 69.070503 7891596.5 71.08596 791228.25 73.046654 306702.96875 77.425529 258204.265625 81.070282 409421.9375 83.085983 14373643.0 83.090973 802918.1875 84.0242 320408.96875 90.420082 332392.9375 92.049927 305033.6875 92.549202 582551.9375 95.085693 883999.3125 97.101448 7595175.5 110.059921 1015217.625 110.371048 362571.96875 120.044617 1493553.75 120.324532 275635.09375 122.059807 1016654.5 134.060669 429735.0625 135.030991 1355637.25 136.03891 14608291.0 137.120285 287987.3125 137.892487 293157.0625 148.038818 21478626.0 148.075531 412389.09375 150.054657 1173287.5 153.041641 6272198.0 154.049438 11980396.0 162.054306 515925.84375 162.091293 475050.3125 166.049438 68186296.0 183.020615 404918.5 190.086288 671046.6875 246.184723 3526929.5 274.179138 96200808.0 274.258667 417015.90625 292.122314 1022790.8125 292.189606 164164208.0 300.680725 354681.625 END IONS BEGIN IONS TITLE=CCMSLIB00016622140 PEPMASS=350.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tetradecanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-17-18(21(24)25)14-15-20(19)23/h14-15,17,22-23H,2-13,16H2,1H3,(H,24,25) INCHIAUX=SDOYEEQIUKWVDB-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2882 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622140 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622140 SCANS=33 56.470409 22998.253906 57.0681 24409.603516 57.070671 431608.84375 71.086121 462457.15625 71.146027 27344.683594 85.101547 352067.4375 87.565819 55688.492188 92.049301 33863.648438 92.550522 37237.652344 99.586502 29209.650391 108.044479 118733.046875 110.060143 438766.25 121.195641 29488.601562 122.059792 66500.210938 122.541313 25610.224609 135.031311 169654.203125 136.038956 4257700.5 150.054642 61687.640625 151.554337 27800.685547 153.041656 873653.375 154.049454 4174550.25 276.194946 31584.021484 282.719574 30177.8125 306.898987 30091.453125 332.25705 3214363.25 350.17865 151227.03125 350.196045 105916.765625 350.267548 18647564.0 350.338867 93599.148438 350.357025 125408.328125 350.382812 51174.949219 351.270111 46297.132812 END IONS BEGIN IONS TITLE=CCMSLIB00016622141 PEPMASS=350.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tetradecanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-17-18(21(24)25)14-15-20(19)23/h14-15,17,22-23H,2-13,16H2,1H3,(H,24,25) INCHIAUX=SDOYEEQIUKWVDB-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2774 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622141 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622141 SCANS=34 57.07024 38466.195312 62.6903 9014.835938 71.085617 44299.332031 75.929611 9437.644531 80.897217 9756.359375 85.101357 17639.660156 87.565437 24616.875 92.554237 30650.138672 97.862968 9550.585938 98.103577 10244.375977 107.085327 15967.435547 121.051567 22157.751953 121.100578 32881.738281 122.060066 87402.914062 124.075523 72086.4375 125.095154 14711.486328 135.030838 14812.074219 136.075165 34025.960938 148.039154 22401.083984 149.04686 294671.46875 149.095444 28843.576172 150.054642 1098167.25 150.067429 20756.216797 153.041245 34659.496094 166.049072 69063.867188 167.057281 1088927.875 167.069748 16663.455078 168.065048 462445.3125 169.067139 16917.974609 180.064758 53149.761719 181.067871 34329.617188 192.101349 35555.609375 195.042282 9940.769531 209.104248 34482.410156 209.288437 11142.882812 216.256882 12896.683594 234.148087 19126.28125 251.151199 25736.222656 276.193939 35008.550781 293.196777 33146.3125 294.20224 13235.143555 304.262817 30661.947266 305.356201 11172.006836 317.234619 49202.742188 332.25708 1864842.875 332.437469 10938.908203 335.244415 116202.453125 350.178772 58044.902344 350.195709 41979.050781 350.267609 7820369.5 350.338715 47829.984375 350.356445 54702.628906 351.27063 17823.970703 END IONS BEGIN IONS TITLE=CCMSLIB00016622142 PEPMASS=350.268 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Tetradecanal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-19-17-18(21(24)25)14-15-20(19)23/h14-15,17,22-23H,2-13,16H2,1H3,(H,24,25) INCHIAUX=SDOYEEQIUKWVDB-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2618 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622142 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622142 SCANS=35 57.070572 224652.5 57.493172 141321.65625 73.644073 148673.40625 78.107063 159308.671875 85.93998 158793.671875 87.565697 252999.125 90.043114 159273.96875 92.55101 1049002.125 108.043701 174401.96875 110.059631 217685.9375 113.025047 151310.265625 121.051826 213561.75 122.059921 531302.875 133.312271 166270.109375 136.039169 547922.375 154.049561 717069.0 162.45665 162413.34375 163.09964 167360.75 164.106262 288679.1875 166.049377 690945.9375 166.121368 279909.28125 180.064896 315181.40625 190.023468 169567.953125 191.093674 2548770.75 192.10144 5910642.0 209.083618 247136.90625 209.103989 6237050.5 210.111877 1698283.125 222.112488 219253.65625 233.140518 514993.90625 234.147446 1362368.625 235.43718 163145.515625 251.150223 1400283.375 252.158173 360764.1875 275.187134 2570959.5 276.195007 4819361.5 276.221619 198301.5625 293.19754 6844451.0 294.205902 870162.625 304.264099 173036.9375 307.20871 221204.5 332.257233 22995724.0 350.267761 71265208.0 351.270996 339669.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016622143 PEPMASS=406.33 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-21-22(25(28)29)18-19-24(23)27/h18-19,21,26-27H,2-17,20H2,1H3,(H,28,29) INCHIAUX=WWINSAUSEACMQD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:3317 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622143 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622143 SCANS=36 57.07069 64272.1875 71.086182 77186.15625 85.097343 5565.206543 85.101677 63881.101562 89.434959 3216.535156 92.550133 22630.921875 101.580856 5727.773926 106.065331 4414.620117 108.044296 24814.626953 110.060127 81575.296875 116.594208 3489.506348 122.059883 15508.324219 126.05545 3802.009521 129.266785 3671.937012 135.031357 15437.993164 136.038971 620750.8125 136.074707 5735.325195 138.054489 6522.213379 148.076584 4371.918457 149.04689 12343.987305 150.05455 82641.210938 150.066071 7519.318359 152.034393 4715.445801 153.04155 144191.109375 154.049438 661559.6875 166.049561 12523.523438 167.057251 67876.476562 168.065048 36486.839844 180.065201 16278.739258 181.067612 7467.210449 185.682709 4363.304688 206.235672 4064.006592 329.238464 4326.521484 360.323944 10601.49707 388.267365 10168.713867 388.319092 316102.15625 388.370728 7250.300293 405.268738 4233.797363 406.217438 18918.724609 406.330017 3295676.0 406.442657 23500.865234 407.332855 26287.193359 END IONS BEGIN IONS TITLE=CCMSLIB00016622144 PEPMASS=406.33 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-21-22(25(28)29)18-19-24(23)27/h18-19,21,26-27H,2-17,20H2,1H3,(H,28,29) INCHIAUX=WWINSAUSEACMQD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:3233 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622144 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622144 SCANS=37 57.070549 79561.085938 71.08622 104507.382812 74.00322 30721.125 85.101723 95535.875 92.553047 179994.328125 101.581284 68767.578125 101.924042 32574.847656 121.051903 47596.929688 122.05999 278149.5 124.075882 164832.96875 127.376694 32268.28125 128.826309 27067.275391 136.075348 90122.328125 149.046906 741586.0625 150.044708 47770.988281 150.054596 3441444.75 152.069977 30646.820312 153.042236 85309.554688 162.054855 47390.347656 163.058167 41035.9375 166.049438 162994.15625 167.04541 33950.480469 167.057266 2598086.75 168.065094 1309642.5 168.079269 70842.75 180.065063 509303.90625 180.079498 47833.777344 181.068497 323932.59375 190.953293 34638.292969 279.136963 38250.164062 332.037323 34187.769531 351.017609 38229.476562 360.32489 101790.726562 367.900604 36058.84375 373.295502 242617.875 388.319458 5108421.0 389.324646 38534.238281 391.307251 191593.328125 406.218109 145162.5 406.329987 23301204.0 406.472412 41748.339844 407.333374 73458.148438 END IONS BEGIN IONS TITLE=CCMSLIB00016622145 PEPMASS=406.33 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-21-22(25(28)29)18-19-24(23)27/h18-19,21,26-27H,2-17,20H2,1H3,(H,28,29) INCHIAUX=WWINSAUSEACMQD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2848 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622145 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622145 SCANS=38 57.0704 12065.901367 71.085663 30450.167969 85.101303 15123.612305 87.382317 8370.251953 92.552208 58039.867188 101.580841 22019.208984 103.954117 8966.876953 117.069702 50292.542969 121.051521 10329.388672 122.059776 67255.140625 135.275558 8509.512695 136.038849 102792.726562 148.039001 20380.640625 148.075134 12178.553711 150.054749 14334.113281 154.049286 93728.609375 162.05452 11868.046875 166.049271 163062.375 180.064819 97581.875 181.06842 23246.998047 230.839645 10935.762695 233.7677 10747.735352 234.149078 11732.581055 234.184219 38700.859375 236.199631 43519.835938 236.57222 9248.479492 248.200638 17791.181641 260.162506 14317.077148 261.17157 292852.03125 262.15036 25601.457031 262.17923 1330506.125 275.15213 13256.833008 276.194275 9853.37793 278.173767 25233.164062 279.181885 1208278.625 280.189728 288084.03125 281.192749 9478.03418 284.127533 10547.59082 290.209015 30626.609375 292.18924 44327.710938 293.192932 91270.625 295.176392 18966.136719 308.222382 12206.875977 330.98642 11253.521484 360.325897 11913.558594 388.319977 1429081.625 406.221252 41803.515625 406.242554 55238.894531 406.330139 6891166.0 407.330841 64267.292969 END IONS BEGIN IONS TITLE=CCMSLIB00016622146 PEPMASS=428.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-21-22(25(28)29)18-19-24(23)27/h18-19,21,26-27H,2-17,20H2,1H3,(H,28,29) INCHIAUX=WWINSAUSEACMQD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:3244 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622146 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622146 SCANS=39 51.57653 16144.362305 55.055092 17108.126953 57.07061 45010.972656 66.783386 15992.649414 67.054863 178140.328125 69.070473 77029.4375 79.054657 48658.941406 81.06546 44697.992188 81.070374 1768654.125 81.075447 28807.828125 83.08606 101682.65625 85.325996 17816.601562 92.547112 34987.992188 92.553337 94354.242188 93.070328 21260.976562 95.079628 43549.589844 95.085838 1837502.125 95.092232 36744.816406 97.10154 38904.6875 109.10125 126712.6875 123.65007 20879.080078 129.54097 20185.0625 135.117096 97800.078125 136.038788 63153.082031 136.119827 70934.210938 137.11026 31494.021484 137.132156 3997222.75 138.135834 24321.119141 139.647919 22331.613281 148.039124 65242.804688 153.041946 25303.154297 154.049377 76579.023438 162.054474 462181.59375 162.068146 23347.755859 162.090942 26068.921875 163.057755 56320.855469 166.038589 10868.236328 166.049377 574589.5625 167.05249 41721.015625 167.891434 21401.261719 180.065048 5376142.5 181.068359 546950.1875 206.08017 56372.589844 211.109787 23825.818359 246.184113 29059.931641 248.486038 22247.347656 274.178986 544659.4375 286.17923 351325.375 287.183258 60744.539062 291.181824 60417.253906 292.189514 2088091.0 293.193542 45891.746094 294.19519 28976.091797 304.189697 1756083.625 304.218597 19263.623047 305.192932 302701.25 428.314026 610713.375 END IONS BEGIN IONS TITLE=CCMSLIB00016622147 PEPMASS=428.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Octadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-21-22(25(28)29)18-19-24(23)27/h18-19,21,26-27H,2-17,20H2,1H3,(H,28,29) INCHIAUX=WWINSAUSEACMQD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2843 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622147 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622147 SCANS=40 57.069901 100363.554688 67.007019 69938.6875 67.053772 105939.765625 69.069267 548857.125 79.053642 196737.90625 81.069069 5291576.5 81.074379 780164.3125 81.077072 145180.671875 83.084648 341377.3125 92.553879 337324.40625 95.084396 1471071.5 97.100487 193927.375 107.076187 110795.71875 107.083656 106819.257812 109.100517 107667.59375 121.063011 537388.9375 122.072319 115220.984375 124.895767 84335.265625 136.037308 296805.4375 137.132156 1323891.375 146.058746 160034.390625 148.037369 326095.875 154.048157 388999.125 160.073746 94280.828125 162.052719 121608.71875 164.032394 162301.71875 166.049377 2233256.25 172.037888 176485.671875 172.072479 110933.5625 174.052567 92912.609375 184.073334 95072.054688 186.053894 132277.265625 200.067993 228112.828125 214.084152 193083.96875 242.152786 193983.78125 252.135529 158187.921875 260.199707 112549.242188 269.138397 156541.3125 270.148407 930370.3125 272.163147 134134.1875 274.17926 2898120.0 284.133423 105127.757812 284.163574 2030791.375 286.215424 490969.28125 290.174194 175079.453125 292.189636 9590709.0 292.219025 126880.195312 312.195282 435629.25 312.226654 109536.070312 326.208954 105560.679688 340.225586 409093.15625 354.312592 125977.421875 382.309357 745738.8125 410.30365 16722726.0 418.326874 117796.164062 428.314331 28128514.0 448.294373 103065.820312 END IONS BEGIN IONS TITLE=CCMSLIB00016622148 PEPMASS=290.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Trans-trans-2-4-Decadienal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-11,13,18-19H,2-5,12H2,1H3,(H,20,21)/b7-6?,9-8+ INCHIAUX=ABAGRPMNOSIQJW-ANYPYVPJSA-N PUBMED=5-ASA-B1to12.mzML:scan:1504 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622148 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622148 SCANS=41 55.348949 1724.003174 55.732761 1616.234009 63.804161 1713.015015 74.776131 2000.245728 89.17762 1879.643066 92.547577 2495.334229 92.553177 4086.684082 96.86866 2066.162109 99.61026 1893.873901 125.623993 2072.157227 137.046127 2115.812744 141.024765 2124.161865 147.067413 2152.088867 169.085312 2450.61499 175.062424 2675.36377 225.191925 2495.041748 242.116623 4412.335449 246.182159 4772.873535 257.139435 84495.664062 272.162964 457000.5 290.173767 379781.1875 END IONS BEGIN IONS TITLE=CCMSLIB00016622149 PEPMASS=290.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Trans-trans-2-4-Decadienal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-11,13,18-19H,2-5,12H2,1H3,(H,20,21)/b7-6?,9-8+ INCHIAUX=ABAGRPMNOSIQJW-ANYPYVPJSA-N PUBMED=5-ASA-B1to12.mzML:scan:2571 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622149 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622149 SCANS=42 50.9841 2021.974487 55.054878 2236.750244 55.180969 2144.042969 57.070499 5742.794434 67.052032 1991.702026 67.054848 23478.375 69.070374 5330.839355 79.054398 2753.337646 81.065361 3677.63916 81.070374 106806.226562 83.085831 3358.721436 91.433167 2295.543213 92.552391 14418.338867 95.079659 2806.35498 95.085823 164420.75 107.085098 3690.412354 108.758583 2735.750488 109.101097 10693.770508 110.060242 4204.574219 130.064804 3528.624512 135.116409 10675.666016 136.039185 34492.136719 136.120331 3978.359131 137.132141 803477.3125 138.054718 4993.456543 138.135696 3530.128174 153.041779 22981.507812 154.049515 339970.71875 166.0495 28105.130859 167.052979 4824.150879 168.055527 5554.265625 234.075317 5309.697754 243.555801 2622.477783 257.13913 3161.141357 272.132812 4334.01123 272.1633 21249.025391 290.138336 7384.676758 290.173523 49030.871094 290.210907 11823.431641 290.28302 5857.313477 END IONS BEGIN IONS TITLE=CCMSLIB00016622150 PEPMASS=290.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Trans-trans-2-4-Decadienal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-11,13,18-19H,2-5,12H2,1H3,(H,20,21)/b7-6?,9-8+ INCHIAUX=ABAGRPMNOSIQJW-ANYPYVPJSA-N PUBMED=5-ASA-B1to12.mzML:scan:2465 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622150 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622150 SCANS=43 53.039452 6381.689941 54.638119 5000.319824 55.055 28087.349609 57.070679 10778.556641 57.464882 4437.38623 59.658009 4425.26709 65.039238 38515.632812 66.046753 4557.304199 67.047546 9083.564453 67.054901 1989539.625 67.062233 9889.322266 69.070572 90919.09375 71.627007 4615.748535 72.894447 6020.326172 76.317841 5285.679688 79.05471 74904.609375 80.049568 5785.072754 81.070374 2038563.25 82.073677 9143.240234 82.362762 5648.685547 83.085907 59617.230469 92.551331 12604.59082 93.070343 26069.826172 94.073624 7573.776367 95.085831 2236096.25 95.09845 16244.526367 107.085602 25900.833984 108.038109 5500.13623 108.044724 24260.322266 108.08905 19048.664062 109.101196 16477.330078 110.060158 17739.607422 135.116516 140608.171875 136.039032 283838.6875 136.049591 10271.80957 136.119934 122513.25 137.123291 60251.203125 137.132187 599327.4375 148.038879 19033.015625 153.041641 11967.168945 154.023697 7654.77002 154.049484 1552967.125 156.049179 9184.539062 166.049393 151408.328125 166.063736 7021.343262 201.0728 6237.081055 206.080063 7400.394531 218.080978 10296.81543 219.083649 26905.351562 225.978882 8102.146484 243.987762 8303.375 246.184052 9351.583008 248.99321 8744.764648 268.717896 4968.5 272.131256 8074.28418 272.16275 44835.59375 282.418274 5559.835938 290.13916 10056.079102 290.17337 107041.71875 297.583221 6787.626953 END IONS BEGIN IONS TITLE=CCMSLIB00016622151 PEPMASS=290.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Trans-trans-2-4-Decadienal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-11,13,18-19H,2-5,12H2,1H3,(H,20,21)/b7-6?,9-8+ INCHIAUX=ABAGRPMNOSIQJW-ANYPYVPJSA-N PUBMED=5-ASA-B1to12.mzML:scan:2673 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622151 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622151 SCANS=44 51.811451 4149.755371 61.757919 4185.455566 64.055069 4716.498535 65.039398 5119.500977 67.054901 168912.015625 75.138947 5762.689453 77.635872 5144.758789 79.054443 8506.580078 81.065498 10807.228516 81.070343 277895.84375 81.074463 4543.316406 83.085854 6442.174805 92.550034 22075.582031 93.383293 4780.473145 95.085823 278312.6875 101.513283 5435.984375 120.044563 12823.15625 136.039093 25677.40625 137.132126 324780.21875 137.142822 10632.956055 139.070419 5894.089355 148.038895 198986.09375 150.7043 6234.314453 154.0495 136557.234375 154.096405 6945.854492 166.049423 2335031.0 166.078522 17226.242188 167.052826 38355.09375 268.568329 5909.714355 272.16275 10921.010742 290.174103 34607.449219 290.28299 23887.570312 313.673981 6518.320312 END IONS BEGIN IONS TITLE=CCMSLIB00016622152 PEPMASS=290.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=Trans-trans-2-4-Decadienal_5-ASA (known isomers: 0; isobaric peaks in run: 5) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC=C/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H23NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h6-11,13,18-19H,2-5,12H2,1H3,(H,20,21)/b7-6?,9-8+ INCHIAUX=ABAGRPMNOSIQJW-ANYPYVPJSA-N PUBMED=5-ASA-B1to12.mzML:scan:2310 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622152 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622152 SCANS=45 51.873402 3151.966797 55.055 4400.203613 57.07058 12051.768555 62.695831 4021.272461 67.05484 22008.707031 69.07058 36742.421875 71.854309 3808.335693 78.281563 3780.188721 79.051147 4343.910645 79.054802 41767.882812 81.057472 5164.862305 81.060417 10929.880859 81.070389 1790413.625 81.080261 13461.416992 82.410019 3612.80957 84.081467 5513.762695 92.552887 4778.980469 93.070122 8179.322754 95.079567 9343.712891 95.085854 361178.71875 107.0858 5112.58252 108.044968 5232.302246 109.101631 17970.052734 110.060097 16901.042969 118.086357 8252.459961 119.657784 3865.931641 127.057953 7716.575195 131.049561 3599.576172 131.652145 3691.849609 135.116516 12381.324219 136.028351 6280.287598 136.030838 4497.541016 136.039001 227852.546875 136.049469 7752.231445 137.124115 9240.566406 137.132172 445917.78125 139.074692 4394.816895 139.694519 3959.787842 153.041733 12905.75293 154.023361 6495.40918 154.0495 1034454.0625 168.064682 11068.976562 168.444122 3910.171875 173.693054 4065.564941 175.06105 5799.532715 186.091385 4314.050293 201.046066 5265.561523 202.04895 5447.023926 214.08577 82284.414062 214.105255 6607.493164 217.074738 3660.910156 219.056091 55492.785156 220.038391 9130.458008 220.059708 156450.921875 228.23201 7790.030273 230.117004 4437.284668 232.0961 56760.664062 244.205658 13510.397461 248.128784 3722.507812 258.149658 4088.174805 258.241089 5664.855469 272.12735 457137.03125 272.159332 23010.837891 275.148804 8156.123047 290.104736 38566.128906 290.138031 1144046.875 290.172791 148875.421875 290.209442 84372.171875 290.266144 53733.007812 END IONS BEGIN IONS TITLE=CCMSLIB00016622153 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Hydroxy-3-methoxycinnamaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(/C=C/CNc2cc(C(=O)O)ccc2O)ccc1O INCHI=InChI=1S/C17H17NO5/c1-23-16-9-11(4-6-15(16)20)3-2-8-18-13-10-12(17(21)22)5-7-14(13)19/h2-7,9-10,18-20H,8H2,1H3,(H,21,22)/b3-2+ INCHIAUX=OELXZVAKBUXSJX-NSCUHMNNSA-N PUBMED=5-ASA-B1to12.mzML:scan:1475 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622153 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622153 SCANS=46 53.59407 1864.065308 57.105919 1834.640625 57.726479 2790.958008 64.97081 1913.328125 76.317093 2010.816528 78.311867 1887.720215 92.549919 4138.240723 92.554932 2914.527588 95.609863 2308.894775 103.054741 2212.291016 116.577629 1896.573975 131.048767 10016.245117 132.052094 7740.523438 139.111633 4256.266113 139.226349 2222.923828 150.391556 2437.792236 154.049393 2212.295654 155.593414 2735.801514 159.041077 20944.341797 161.131805 3039.758789 162.053894 2795.049316 166.049103 19346.404297 173.0569 2401.965576 174.015732 58355.453125 175.019257 36226.257812 180.065216 13873.331055 188.031372 164370.4375 201.699356 2542.295166 206.080002 4733.237305 249.095108 2732.188721 250.841476 2317.227783 262.084534 2257.60498 282.183746 4252.824219 288.058441 2789.247803 289.069763 4432.778809 305.066223 4803.149902 306.072449 5515.904785 306.132111 2833.969482 307.080109 35202.722656 308.087433 3861.738037 310.068512 6318.992676 320.087555 39492.675781 320.186737 3103.743896 322.74765 3292.89917 323.070801 10543.651367 338.055542 4796.261719 338.098236 164169.828125 338.159882 7210.1875 338.19397 7484.704102 338.247101 3220.681396 END IONS BEGIN IONS TITLE=CCMSLIB00016622154 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=GNPS-ALKYLAMINES-LIBRARY NAME=trans-2-Undecenal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-19-16-14-15(18(21)22)11-12-17(16)20/h9-12,14,19-20H,2-8,13H2,1H3,(H,21,22)/b10-9+ INCHIAUX=LVAFKESRRKKBCO-MDZDMXLPSA-N PUBMED=5-ASA-B1to12.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622154 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622154 SCANS=47 50.04015 7549.144531 55.052471 16708.535156 55.055 180386.546875 57.07058 34954.796875 67.891891 10179.416016 69.070503 218787.265625 71.086151 58212.75 71.308388 8232.899414 73.349167 9853.973633 73.89695 9081.175781 77.995331 8203.274414 80.391129 8454.155273 81.070541 9485.592773 82.592934 8731.18457 83.08596 426485.8125 85.101578 15701.21582 92.552971 12697.816406 95.08532 13448.375 97.101402 607073.5625 102.70015 8563.181641 103.082451 9548.589844 108.044533 29132.826172 110.060188 162406.75 111.116913 134988.078125 136.028137 21311.453125 136.038971 1083782.25 150.054855 19775.810547 153.041626 78712.851562 154.049423 2988266.5 163.002518 9397.822266 166.049301 11788.064453 167.057144 36772.746094 176.504074 10068.369141 180.065186 42405.878906 194.024643 10874.856445 210.104706 10939.875977 276.422455 10823.548828 288.194641 114562.78125 306.171753 13990.700195 306.204681 375391.6875 END IONS BEGIN IONS TITLE=CCMSLIB00016622155 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=GNPS-ALKYLAMINES-LIBRARY NAME=trans-2-Undecenal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-19-16-14-15(18(21)22)11-12-17(16)20/h9-12,14,19-20H,2-8,13H2,1H3,(H,21,22)/b10-9+ INCHIAUX=LVAFKESRRKKBCO-MDZDMXLPSA-N PUBMED=5-ASA-B1to12.mzML:scan:2428 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622155 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622155 SCANS=48 55.052528 28182.658203 55.055031 440194.59375 55.05764 10761.092773 57.070591 62479.636719 67.054848 31062.738281 69.070534 752474.875 71.086052 45767.222656 72.047661 34746.398438 74.731148 17337.498047 76.54969 87726.703125 78.649132 19335.460938 81.070137 93036.132812 83.085999 1189390.25 92.549271 82336.46875 93.05761 51763.496094 93.576347 21161.414062 94.065353 25350.953125 95.085793 99587.101562 97.101433 713672.875 106.065483 49618.636719 121.051857 105344.101562 122.059929 329064.375 123.067162 26407.824219 124.075813 202989.171875 133.099472 21187.867188 134.023468 31321.005859 134.059753 72387.34375 134.09581 25038.521484 135.030624 31290.207031 136.075439 305279.6875 144.153229 20954.570312 146.059509 23700.830078 147.079025 24795.498047 148.038727 102201.921875 148.075363 70080.304688 149.046799 1881701.875 150.054626 4403842.5 152.070084 29726.503906 153.041138 117354.632812 153.126434 21074.345703 159.080734 35831.171875 161.082443 52898.488281 162.054474 2614331.25 162.090805 162784.03125 163.058594 36026.011719 164.069656 279256.25 166.049271 391618.34375 166.0858 20412.736328 167.057297 5871828.5 168.04422 28905.955078 168.065002 1787485.75 168.085831 27846.363281 168.518387 19711.003906 173.059143 35247.648438 174.091049 32505.476562 175.098175 48981.664062 176.070343 100312.109375 176.106308 109033.523438 179.056427 26042.888672 180.065018 6826177.5 181.06871 267277.9375 188.07045 32534.513672 188.107178 24306.724609 189.075012 28994.265625 189.113617 35087.78125 190.084869 28194.853516 190.121628 55876.773438 191.094055 28391.146484 204.101181 40456.003906 204.138 33861.402344 206.081024 129234.015625 207.083755 77162.40625 232.168365 21644.873047 232.20517 88047.859375 245.177368 30832.400391 257.152069 54505.324219 260.199677 434236.375 262.216217 34111.617188 273.171204 202076.34375 288.194824 16189148.0 288.246674 85808.640625 288.262024 116194.757812 291.182312 320278.3125 306.051117 35535.792969 306.090057 45812.871094 306.131592 271757.9375 306.147583 106155.515625 306.205231 39086784.0 306.262939 288332.3125 306.277832 301015.5 306.299957 93353.710938 307.207184 30709.521484 END IONS BEGIN IONS TITLE=CCMSLIB00016622156 PEPMASS=328.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=trans-2-Undecenal_5-ASA (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-19-16-14-15(18(21)22)11-12-17(16)20/h9-12,14,19-20H,2-8,13H2,1H3,(H,21,22)/b10-9+ INCHIAUX=LVAFKESRRKKBCO-MDZDMXLPSA-N PUBMED=5-ASA-B1to12.mzML:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622156 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622156 SCANS=49 51.833931 4317.094238 52.691502 5010.257812 56.662922 5711.883789 57.070702 136491.203125 57.073151 10326.216797 64.380859 5597.001465 79.054443 7472.00293 82.046158 8250.831055 91.054588 36083.300781 92.551064 39644.59375 97.007019 6652.470215 103.461807 7787.541992 105.069603 20312.998047 119.085121 31887.265625 120.1007 7019.694336 122.059402 27148.21875 132.092682 13438.204102 133.099854 11229.654297 135.031708 13081.12793 136.03894 78649.046875 147.116364 618428.5 147.126358 8452.918945 150.05455 65870.484375 153.041397 61270.511719 154.049332 93293.3125 166.049042 7755.706055 171.471863 6070.462402 173.131851 9380.834961 175.147552 81127.101562 187.365829 7817.867676 206.062943 8100.411621 226.123245 15246.838867 228.13826 7349.884277 229.156448 8040.086914 250.338211 6159.465332 254.116653 379528.0625 254.143799 14798.56543 257.99173 7161.669922 272.127167 575574.875 272.14917 10105.399414 272.157928 8395.116211 282.184357 22421.042969 310.105438 16490.408203 310.119141 12641.887695 310.178864 1035973.875 311.181458 9587.546875 328.11026 18228.927734 328.125122 15757.168945 328.189362 3083577.5 328.31897 39853.960938 329.190186 8127.274902 END IONS BEGIN IONS TITLE=CCMSLIB00016622157 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=GNPS-ALKYLAMINES-LIBRARY NAME=trans-2-Undecenal_5-ASA (known isomers: 1; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-7-8-9-10-13-19-16-14-15(18(21)22)11-12-17(16)20/h9-12,14,19-20H,2-8,13H2,1H3,(H,21,22)/b10-9+ INCHIAUX=LVAFKESRRKKBCO-MDZDMXLPSA-N PUBMED=5-ASA-B1to12.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622157 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622157 SCANS=50 57.070679 1956168.875 67.590187 37171.503906 73.105408 35879.542969 73.809227 30978.085938 82.045753 86793.210938 89.572792 37608.207031 91.054558 594190.5 91.554062 34246.160156 92.550339 141622.234375 95.529091 32466.798828 103.412788 35401.839844 105.070213 228484.40625 107.085953 38743.683594 109.053551 39676.964844 110.060013 106168.273438 117.069977 123973.117188 117.638573 35657.890625 119.085381 569159.625 122.059914 240080.46875 131.085358 117710.023438 132.093597 162637.0625 133.100525 51500.265625 135.030792 184425.78125 136.03894 1103392.75 145.100769 124036.34375 147.11647 8892912.0 148.040253 39685.730469 148.07547 55586.496094 149.132721 50048.660156 150.054688 844169.875 153.029938 79792.164062 153.041702 1025694.0 154.049545 1581383.125 166.049728 128853.523438 173.131989 170120.390625 175.14772 1125593.75 189.039108 222931.765625 198.090256 59947.542969 226.122101 119455.734375 228.138092 165309.46875 245.040314 40824.042969 254.116776 6292279.0 271.117859 52654.078125 272.127258 8118872.5 282.184814 277634.71875 284.199371 140044.296875 310.179016 16357611.0 328.107758 249300.890625 328.189545 44312048.0 328.252808 228079.984375 328.270538 242653.875 328.364838 53987.191406 329.192993 80153.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016622158 PEPMASS=288.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Safranal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2cc(C(=O)O)ccc2O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H21NO3/c1-11-5-4-8-17(2,3)13(11)10-18-14-9-12(16(20)21)6-7-15(14)19/h4-7,9,18-19H,8,10H2,1-3H3,(H,20,21) INCHIAUX=RXGOINXHEJYOCG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622158 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622158 SCANS=51 51.098808 9268.112305 53.60413 9343.55957 57.324139 11216.170898 62.405899 8417.30957 65.039413 17491.839844 80.013741 12292.423828 92.049667 25682.548828 92.551781 36905.023438 106.659607 9644.012695 107.085663 13734.021484 120.04425 142270.875 148.038879 2351005.75 148.063629 15902.493164 149.04213 65625.765625 165.994812 17706.732422 166.011932 40405.289062 166.020157 130374.828125 166.02652 96241.398438 166.049438 16899814.0 166.072891 90778.601562 166.078568 119517.835938 166.086945 36232.652344 166.095062 21718.402344 166.111801 18034.251953 167.052856 500241.6875 168.053696 23697.052734 267.158691 10831.845703 270.142944 14457.167969 288.155243 37893.339844 END IONS BEGIN IONS TITLE=CCMSLIB00016622159 PEPMASS=288.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=Safranal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC1=C(CNc2cc(C(=O)O)ccc2O)C(C)(C)CC=C1 INCHI=InChI=1S/C17H21NO3/c1-11-5-4-8-17(2,3)13(11)10-18-14-9-12(16(20)21)6-7-15(14)19/h4-7,9,18-19H,8,10H2,1-3H3,(H,20,21) INCHIAUX=RXGOINXHEJYOCG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2790 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622159 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622159 SCANS=52 50.47694 3199.406494 53.582958 2975.619141 79.054626 11389.980469 80.249992 4458.020508 88.075996 4897.897949 91.054527 16676.470703 92.553329 4830.173828 93.070213 85490.15625 105.070038 16941.376953 106.086227 7174.170898 107.074799 6000.147949 107.08564 255172.3125 107.09108 4753.12207 107.093132 8170.675293 109.064796 8285.890625 119.085587 25546.015625 120.093452 5140.900879 121.064293 6080.320801 121.101196 13615.726562 122.104568 12905.416016 133.101364 4154.537109 135.071335 3899.173096 135.089218 6071.282715 135.095276 14677.405273 135.116501 2212665.75 135.133224 9281.671875 135.137985 17412.884766 136.039185 9948.611328 137.095734 5370.992676 148.038986 4171.402832 149.09613 4377.500488 154.049026 35454.796875 166.049576 47199.09375 187.49353 3915.736328 198.110672 5150.598633 204.144974 3845.733887 270.148499 16134.500977 288.157928 45276.496094 288.202667 11562.244141 END IONS BEGIN IONS TITLE=CCMSLIB00016622160 PEPMASS=328.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Bourgeonal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNc2cc(C(=O)O)ccc2O)cc1 INCHI=InChI=1S/C20H25NO3/c1-20(2,3)16-9-6-14(7-10-16)5-4-12-21-17-13-15(19(23)24)8-11-18(17)22/h6-11,13,21-22H,4-5,12H2,1-3H3,(H,23,24) INCHIAUX=DDBBGMKWVAMRHD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:3130 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622160 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622160 SCANS=53 50.7174 7036.609863 51.525372 7380.607422 57.07066 285328.8125 57.40799 6811.975098 67.502312 7732.094238 69.619049 7198.819336 82.046379 13550.90625 82.367264 9057.326172 91.054558 70378.585938 92.549118 36551.574219 92.555237 20596.654297 104.008507 12357.359375 105.069847 38326.800781 110.059853 16020.398438 117.069679 14939.286133 119.085518 63301.65625 122.060066 42888.8125 131.085358 15658.582031 132.093506 16547.556641 133.100662 17738.242188 135.031418 24011.867188 136.039078 171397.84375 145.10141 10653.749023 147.116425 1287846.125 150.054611 106542.226562 153.041748 124824.851562 154.049393 222777.96875 166.049545 16491.257812 173.132187 21232.021484 175.147583 141171.515625 183.136826 10118.133789 198.090485 12577.384766 226.121979 39891.566406 228.138031 25873.773438 254.116714 829361.6875 272.127197 1079487.25 274.844452 10255.763672 282.18457 33052.265625 284.201477 27365.507812 286.594269 10851.424805 310.178955 2227810.75 328.107056 42270.941406 328.189423 6038809.5 END IONS BEGIN IONS TITLE=CCMSLIB00016622161 PEPMASS=328.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Bourgeonal_5-ASA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNc2cc(C(=O)O)ccc2O)cc1 INCHI=InChI=1S/C20H25NO3/c1-20(2,3)16-9-6-14(7-10-16)5-4-12-21-17-13-15(19(23)24)8-11-18(17)22/h6-11,13,21-22H,4-5,12H2,1-3H3,(H,23,24) INCHIAUX=DDBBGMKWVAMRHD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2543 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622161 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622161 SCANS=54 51.833931 4317.094238 52.691502 5010.257812 56.662922 5711.883789 57.070702 136491.203125 57.073151 10326.216797 64.380859 5597.001465 79.054443 7472.00293 82.046158 8250.831055 91.054588 36083.300781 92.551064 39644.59375 97.007019 6652.470215 103.461807 7787.541992 105.069603 20312.998047 119.085121 31887.265625 120.1007 7019.694336 122.059402 27148.21875 132.092682 13438.204102 133.099854 11229.654297 135.031708 13081.12793 136.03894 78649.046875 147.116364 618428.5 147.126358 8452.918945 150.05455 65870.484375 153.041397 61270.511719 154.049332 93293.3125 166.049042 7755.706055 171.471863 6070.462402 173.131851 9380.834961 175.147552 81127.101562 187.365829 7817.867676 206.062943 8100.411621 226.123245 15246.838867 228.13826 7349.884277 229.156448 8040.086914 250.338211 6159.465332 254.116653 379528.0625 254.143799 14798.56543 257.99173 7161.669922 272.127167 575574.875 272.14917 10105.399414 272.157928 8395.116211 282.184357 22421.042969 310.105438 16490.408203 310.119141 12641.887695 310.178864 1035973.875 311.181458 9587.546875 328.11026 18228.927734 328.125122 15757.168945 328.189362 3083577.5 328.31897 39853.960938 329.190186 8127.274902 END IONS BEGIN IONS TITLE=CCMSLIB00016622162 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=GNPS-ALKYLAMINES-LIBRARY NAME=Bourgeonal_5-ASA (known isomers: 1; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)(C)c1ccc(CCCNc2cc(C(=O)O)ccc2O)cc1 INCHI=InChI=1S/C20H25NO3/c1-20(2,3)16-9-6-14(7-10-16)5-4-12-21-17-13-15(19(23)24)8-11-18(17)22/h6-11,13,21-22H,4-5,12H2,1-3H3,(H,23,24) INCHIAUX=DDBBGMKWVAMRHD-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2434 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622162 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622162 SCANS=55 57.070679 1956168.875 67.590187 37171.503906 73.105408 35879.542969 73.809227 30978.085938 82.045753 86793.210938 89.572792 37608.207031 91.054558 594190.5 91.554062 34246.160156 92.550339 141622.234375 95.529091 32466.798828 103.412788 35401.839844 105.070213 228484.40625 107.085953 38743.683594 109.053551 39676.964844 110.060013 106168.273438 117.069977 123973.117188 117.638573 35657.890625 119.085381 569159.625 122.059914 240080.46875 131.085358 117710.023438 132.093597 162637.0625 133.100525 51500.265625 135.030792 184425.78125 136.03894 1103392.75 145.100769 124036.34375 147.11647 8892912.0 148.040253 39685.730469 148.07547 55586.496094 149.132721 50048.660156 150.054688 844169.875 153.029938 79792.164062 153.041702 1025694.0 154.049545 1581383.125 166.049728 128853.523438 173.131989 170120.390625 175.14772 1125593.75 189.039108 222931.765625 198.090256 59947.542969 226.122101 119455.734375 228.138092 165309.46875 245.040314 40824.042969 254.116776 6292279.0 271.117859 52654.078125 272.127258 8118872.5 282.184814 277634.71875 284.199371 140044.296875 310.179016 16357611.0 328.107758 249300.890625 328.189545 44312048.0 328.252808 228079.984375 328.270538 242653.875 328.364838 53987.191406 329.192993 80153.640625 END IONS BEGIN IONS TITLE=CCMSLIB00016622163 PEPMASS=392.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Heptadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-22-20-21(24(27)28)17-18-23(22)26/h17-18,20,25-26H,2-16,19H2,1H3,(H,27,28) INCHIAUX=DAAJYOLEZYCIJG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:4232 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622163 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622163 SCANS=56 55.16655 1840.800049 57.07074 15258.172852 59.855179 1986.394897 71.086182 17235.412109 85.101669 12329.3125 89.218933 2368.550781 92.552147 19773.740234 92.731934 2493.363525 94.108948 3136.569336 98.077553 3345.184326 107.191673 3091.365723 108.044357 4552.48877 110.060257 20352.578125 122.059738 3749.696289 130.242722 2350.343018 136.028366 5181.97998 136.038986 172387.6875 136.049622 6265.87793 150.054413 3253.143066 153.04158 37086.09375 154.030869 3097.074707 154.049454 181392.84375 175.257645 2636.498779 180.985519 2778.368408 278.634827 2299.391357 283.759247 2610.694092 374.30365 56529.605469 392.314301 814052.9375 392.421967 10587.895508 393.317078 6355.88623 397.728516 2499.817383 END IONS BEGIN IONS TITLE=CCMSLIB00016622164 PEPMASS=392.314 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=GNPS-ALKYLAMINES-LIBRARY NAME=Heptadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-22-20-21(24(27)28)17-18-23(22)26/h17-18,20,25-26H,2-16,19H2,1H3,(H,27,28) INCHIAUX=DAAJYOLEZYCIJG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2842 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622164 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622164 SCANS=57 57.070301 75116.335938 58.184349 30697.921875 79.0746 37857.285156 85.101357 46955.554688 92.55117 223903.21875 98.077171 79627.101562 110.059776 53648.503906 120.044487 41791.929688 122.059677 193452.859375 131.768723 52321.53125 136.039062 250380.75 148.038712 104945.875 152.506744 37388.527344 154.049347 189262.578125 166.049576 337694.28125 180.065308 157416.65625 181.068146 64355.058594 192.137604 98998.804688 194.151993 41538.289062 206.152603 63683.640625 219.124313 462731.25 220.132462 1443951.5 233.140411 235431.796875 234.14798 854932.9375 237.135117 1442822.625 238.142685 386482.71875 244.900757 42799.597656 248.163971 129082.125 250.142181 140732.40625 251.150375 732363.8125 252.157104 224747.265625 262.179535 116727.5625 262.216553 66469.460938 265.164703 118483.25 265.251465 88976.78125 270.721191 39486.890625 275.187225 231705.46875 276.194916 920870.6875 279.182495 71617.640625 289.201569 524142.65625 290.17807 80941.820312 290.210358 1436080.25 293.197693 645320.5625 294.205414 200202.1875 305.987091 44172.074219 307.177063 52530.3125 307.21286 1498992.5 308.220398 275227.375 321.223938 96315.5625 339.288452 54809.480469 346.309021 66154.367188 357.300415 51038.113281 374.303772 6305074.0 392.207794 160706.421875 392.232727 101472.851562 392.314178 22758310.0 392.41925 129452.007812 393.316833 92500.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016622165 PEPMASS=414.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Heptadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-22-20-21(24(27)28)17-18-23(22)26/h17-18,20,25-26H,2-16,19H2,1H3,(H,27,28) INCHIAUX=DAAJYOLEZYCIJG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:3225 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622165 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622165 SCANS=58 67.054573 3496.848389 81.070259 7106.195312 83.061111 2094.809814 83.086098 2333.614746 85.540207 2277.229492 86.02037 2240.939453 92.550034 12063.561523 93.070068 9439.398438 95.085777 5983.552734 107.085709 26934.300781 135.116516 220478.140625 135.124329 4159.928223 136.038284 2877.880371 136.119949 4863.97998 137.131638 2861.843018 154.049652 7506.935059 157.863266 2449.113281 166.049179 3420.35498 214.629501 2344.259277 262.179169 7962.974121 279.182068 4813.376465 280.189484 97344.28125 358.216919 13014.386719 414.290802 4445.16748 414.335724 9120.953125 END IONS BEGIN IONS TITLE=CCMSLIB00016622166 PEPMASS=228.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glyceraldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC[C@@H](O)CO)c1 INCHI=InChI=1S/C10H13NO5/c12-5-7(13)4-11-8-3-6(10(15)16)1-2-9(8)14/h1-3,7,11-14H,4-5H2,(H,15,16)/t7-/m1/s1 INCHIAUX=KCIGKXVTRNFQIB-SSDOTTSWSA-N PUBMED=5-ASA-B1to12.mzML:scan:2194 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622166 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622166 SCANS=59 51.75132 1818.117432 56.7556 1638.645752 57.020721 2113.543701 65.453171 2031.459229 69.507378 2031.145874 92.551567 5388.072754 93.117783 2197.070557 106.064461 2604.201416 110.059631 4623.487793 118.065102 7472.531738 120.04438 5542.996582 122.059433 2572.626953 134.059967 6328.304688 135.031631 3235.8479 136.038971 24647.638672 144.959747 2215.686035 146.023407 4382.09668 146.059418 15912.251953 147.116821 2284.907715 148.038849 35265.46875 148.075058 7425.499512 152.033752 20277.021484 153.041718 36387.460938 154.049759 16891.744141 162.054413 27305.316406 164.033676 18443.734375 164.07016 35904.1875 166.049438 501268.25 166.086746 4487.189941 174.054565 97203.40625 180.064972 64644.804688 192.065018 350300.34375 210.034714 5990.583496 210.0755 879539.0625 228.038742 7696.622559 228.049759 4731.310059 228.085861 1101906.625 228.132492 7948.797363 228.231644 8050.656738 228.266953 11339.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016622167 PEPMASS=228.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glyceraldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC[C@@H](O)CO)c1 INCHI=InChI=1S/C10H13NO5/c12-5-7(13)4-11-8-3-6(10(15)16)1-2-9(8)14/h1-3,7,11-14H,4-5H2,(H,15,16)/t7-/m1/s1 INCHIAUX=KCIGKXVTRNFQIB-SSDOTTSWSA-N PUBMED=5-ASA-B1to12.mzML:scan:330 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622167 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622167 SCANS=60 51.05481 22096.435547 52.506931 20679.166016 57.836071 18742.265625 58.726952 21053.425781 66.374207 20401.164062 73.148666 21559.419922 74.295921 21206.519531 92.548683 23935.441406 92.553703 31546.984375 97.516571 21417.203125 106.065826 25048.03125 110.060478 30630.318359 118.064873 45151.914062 120.044594 58280.957031 130.065292 31262.333984 134.059982 57551.828125 135.031433 45649.980469 136.038742 172395.765625 146.023361 70791.65625 146.059464 114975.546875 148.038895 471104.25 148.075424 67715.40625 152.033875 184661.859375 153.04158 298062.78125 154.049179 160174.5625 162.054398 305392.34375 164.034058 70164.71875 164.07019 264498.53125 166.049438 3674040.75 166.086533 35995.730469 167.052277 41584.820312 174.054581 971435.0625 174.923477 22623.875 180.065063 441178.3125 184.096542 26422.101562 192.065048 3552315.0 192.605957 25114.966797 210.034714 31931.326172 210.075485 6536777.5 228.085876 8246011.0 240.345795 26427.414062 END IONS BEGIN IONS TITLE=CCMSLIB00016622168 PEPMASS=228.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glyceraldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC[C@@H](O)CO)c1 INCHI=InChI=1S/C10H13NO5/c12-5-7(13)4-11-8-3-6(10(15)16)1-2-9(8)14/h1-3,7,11-14H,4-5H2,(H,15,16)/t7-/m1/s1 INCHIAUX=KCIGKXVTRNFQIB-SSDOTTSWSA-N PUBMED=5-ASA-B1to12.mzML:scan:1421 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622168 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622168 SCANS=61 52.830891 1489.80188 56.659691 1604.884521 85.15963 1785.807129 85.383614 1834.057373 92.551659 7471.739258 95.911469 1956.801025 133.119904 1674.7229 136.03894 4540.547852 146.059494 4140.864258 148.038864 5352.770996 152.033615 2744.512695 153.041611 7471.01709 154.048981 4024.443604 162.054321 6187.698242 164.033493 2817.747559 164.069427 4904.03418 166.049484 93785.53125 166.063858 2587.232666 169.518295 2079.664551 174.054596 17943.736328 180.064743 12725.463867 190.638306 2165.917725 192.065063 71924.164062 210.045975 2777.387451 210.075546 165373.578125 219.870773 1900.432861 228.062271 3444.471436 228.085892 223922.921875 228.230301 5743.493164 228.267868 4525.071289 END IONS BEGIN IONS TITLE=CCMSLIB00016622169 PEPMASS=294.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=decanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h10-11,13,18-19H,2-9,12H2,1H3,(H,20,21) INCHIAUX=FDGJQCUDOFTQSG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622169 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622169 SCANS=62 55.105511 202409.046875 55.918209 206623.734375 57.07069 2296081.5 58.250099 210265.515625 71.086029 1888892.125 73.550507 374031.6875 85.101463 2206125.25 90.416122 215280.46875 92.55262 1830718.25 95.701721 250406.328125 106.065308 337334.5 108.044197 802598.5625 110.060127 3093932.25 135.03154 1596631.75 136.03891 26291112.0 136.049667 628324.5 153.041672 6010302.5 154.049438 28482452.0 154.059265 441094.25 164.464569 229064.59375 180.398911 252741.71875 276.150421 360520.625 276.194763 25591580.0 294.205231 118509400.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622170 PEPMASS=294.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=decanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h10-11,13,18-19H,2-9,12H2,1H3,(H,20,21) INCHIAUX=FDGJQCUDOFTQSG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:2667 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622170 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622170 SCANS=63 52.374298 2761.843994 57.070679 36206.238281 69.070602 3519.143555 71.08606 23691.746094 73.550636 5278.051758 83.085823 3583.372803 85.101639 28675.90625 88.768349 2777.375 92.551781 13848.899414 108.04438 9953.689453 110.060059 36735.117188 130.064941 59227.609375 131.049103 15648.625977 131.068222 56062.835938 131.566422 3278.631836 132.080444 43549.617188 133.084 40797.304688 135.031158 7038.620117 136.038986 323067.53125 144.789017 3003.651367 150.054382 4511.674805 153.041656 101603.164062 153.054245 4989.974609 154.049423 351720.40625 163.074738 3550.501709 164.106567 78382.242188 165.110138 89400.539062 166.049606 7532.748535 166.286179 3180.709473 167.052689 7107.473145 168.054153 7781.688965 203.221146 3817.260986 219.056702 3437.267334 226.197266 7559.351074 274.176422 3434.03125 276.194946 187847.71875 294.205261 1426629.0 294.274536 9513.490234 294.313934 44797.738281 295.086304 7107.834473 313.193817 3391.553467 END IONS BEGIN IONS TITLE=CCMSLIB00016622171 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=GNPS-ALKYLAMINES-LIBRARY NAME=decanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h10-11,13,18-19H,2-9,12H2,1H3,(H,20,21) INCHIAUX=FDGJQCUDOFTQSG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:1581 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622171 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622171 SCANS=64 53.092812 1832.21875 66.628418 1910.681152 69.393707 1791.779663 69.967049 1975.7677 79.659286 1783.692261 88.086998 2417.845215 91.054741 2327.789062 92.336052 1947.159302 92.554047 2476.053711 93.070099 7204.561035 105.305428 2168.034668 107.085602 23169.929688 109.598083 2315.820068 114.184708 2271.148682 124.075493 4616.952148 131.574615 2262.033691 135.116531 377506.84375 142.085953 5456.994141 149.046707 2279.952637 150.05455 12291.24707 153.898392 2064.462891 154.085541 14578.104492 160.096405 63094.148438 166.048935 8175.526367 167.057373 45623.351562 168.065109 16611.496094 172.096359 42202.40625 179.004669 2158.730957 201.778351 2254.700195 204.674484 2810.856689 232.168869 3439.703613 234.112579 2445.85791 239.114761 6345.164062 258.148041 44250.890625 276.158478 52689.03125 294.169312 25394.789062 294.205536 19720.580078 END IONS BEGIN IONS TITLE=CCMSLIB00016622172 PEPMASS=294.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=decanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H27NO3/c1-2-3-4-5-6-7-8-9-12-18-15-13-14(17(20)21)10-11-16(15)19/h10-11,13,18-19H,2-9,12H2,1H3,(H,20,21) INCHIAUX=FDGJQCUDOFTQSG-UHFFFAOYSA-N PUBMED=5-ASA-B1to12.mzML:scan:3293 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622172 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622172 SCANS=65 55.13559 1808.692383 57.070499 7829.532227 58.844372 1571.910889 71.086029 4329.667969 72.553497 1841.752686 74.113869 1719.647949 81.155724 2008.692993 85.101227 5335.343262 92.552132 9419.239258 106.116257 2005.045288 108.044418 2945.48291 110.059883 6514.365723 135.031281 3006.97876 136.038956 64008.222656 153.04184 26745.753906 154.049454 62829.363281 205.190125 2374.08374 265.492096 2543.498047 276.195038 26311.185547 294.205322 231706.296875 294.314484 15292.125977 END IONS BEGIN IONS TITLE=CCMSLIB00016622173 PEPMASS=290.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=vanillin_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=COc1cc(CNc2cc(C(=O)O)ccc2O)ccc1O INCHI=InChI=1S/C15H15NO5/c1-21-14-6-9(2-4-13(14)18)8-16-11-7-10(15(19)20)3-5-12(11)17/h2-7,16-18H,8H2,1H3,(H,19,20) INCHIAUX=ZCPWEVHYDLZDFU-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1825 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622173 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622173 SCANS=66 83.217529 2421.844727 92.551567 4245.759277 94.041542 9167.03125 95.04924 8268.338867 121.05555 2868.435059 122.036057 27793.871094 133.232422 2374.308594 133.513885 2425.857666 135.116074 3029.396484 137.025101 3980.508545 137.037201 13971.731445 137.04248 10587.912109 137.059387 2130514.5 137.081131 13506.313477 138.062347 3077.120361 154.048019 2701.387451 161.132156 3304.656494 166.691055 2425.36377 188.434235 2442.535645 188.475647 2461.985107 196.142563 2591.096924 257.068115 8091.633789 258.656525 3097.118408 272.09079 6483.549316 272.163544 8539.924805 290.098969 2862.523438 290.174438 9505.328125 290.208557 2552.691162 END IONS BEGIN IONS TITLE=CCMSLIB00016622174 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=GNPS-ALKYLAMINES-LIBRARY NAME=cis-4-heptenal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H19NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h3-4,7-8,10,15-16H,2,5-6,9H2,1H3,(H,17,18)/b4-3- INCHIAUX=HWDDVBPNSUYHCI-ARJAWSKDSA-N PUBMED=5-ASA-C1to12.mzML:scan:3011 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622174 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622174 SCANS=67 55.054981 65990.859375 55.059101 3227.724854 57.158009 2908.188965 62.535339 4231.338867 63.28717 2728.934814 64.157494 2525.64209 69.067093 3191.291016 69.070457 29104.642578 83.060722 5001.870117 92.55146 20158.712891 95.085777 7502.762695 97.101379 48063.707031 97.392754 3153.911621 108.044601 5544.020996 110.059898 10149.09082 121.06469 3261.776123 122.059547 8182.070312 127.130272 5935.252441 134.059906 3518.724854 135.031509 8181.369629 136.038986 105015.945312 140.143295 4711.750977 141.146194 7439.845215 148.038773 76439.84375 150.054031 7654.606934 153.041611 87693.40625 154.049454 76446.28125 156.0112 3510.883789 162.054779 4714.559082 166.049393 456902.625 166.141846 4577.923828 176.1073 3885.219238 200.254471 3270.514648 204.137955 17188.505859 223.223785 9941.235352 227.040085 4320.919922 232.132431 598769.125 250.070648 5680.669922 250.142883 1507717.625 250.215057 3409.819092 250.233841 45460.230469 END IONS BEGIN IONS TITLE=CCMSLIB00016622175 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=GNPS-ALKYLAMINES-LIBRARY NAME=cis-4-heptenal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H19NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h3-4,7-8,10,15-16H,2,5-6,9H2,1H3,(H,17,18)/b4-3- INCHIAUX=HWDDVBPNSUYHCI-ARJAWSKDSA-N PUBMED=5-ASA-C1to12.mzML:scan:2402 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622175 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622175 SCANS=68 55.055031 83334.367188 57.02203 6140.338379 58.337391 6332.593262 63.17606 6784.533691 66.183853 6007.135254 67.202972 6026.216309 69.070587 28313.462891 72.304497 5998.03125 75.317886 6949.635254 83.521004 6182.905762 86.221764 7164.254883 86.711899 6938.424316 92.548737 24985.117188 92.555077 18551.492188 95.480507 6806.291992 97.101448 64397.378906 110.060249 7942.199219 114.127724 18034.59375 121.064873 80380.90625 135.030914 16330.385742 136.039047 154605.515625 136.056427 10148.564453 137.059341 88696.296875 138.071579 13689.476562 139.07515 11051.117188 148.039017 148468.21875 149.059082 9774.915039 150.054672 10466.400391 153.041916 107408.25 153.091125 8143.844727 154.0495 119761.609375 156.011353 8073.15332 162.054535 10168.511719 164.051102 34858.273438 165.054153 45283.132812 166.049469 599463.6875 167.070099 9392.25 176.070236 8899.006836 176.124496 7588.773438 176.141388 9576.740234 177.127228 14663.878906 188.602493 7347.971191 190.086685 9571.401367 192.101395 15763.999023 193.104996 121847.140625 195.138428 17137.412109 197.080399 10901.777344 203.106293 8051.147949 204.137344 64936.4375 205.121552 15288.768555 206.152573 10426.165039 211.11528 25072.740234 220.113541 20332.330078 221.116974 170013.859375 223.133026 21540.449219 232.132507 1080763.875 239.12709 46098.835938 241.142105 36663.53125 250.06958 8035.013184 250.142929 1851868.625 250.174225 14207.876953 250.184464 26290.996094 253.615265 7102.145996 270.997803 7423.044922 END IONS BEGIN IONS TITLE=CCMSLIB00016622176 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=GNPS-ALKYLAMINES-LIBRARY NAME=cis-4-heptenal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC/C=C\CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H19NO3/c1-2-3-4-5-6-9-15-12-10-11(14(17)18)7-8-13(12)16/h3-4,7-8,10,15-16H,2,5-6,9H2,1H3,(H,17,18)/b4-3- INCHIAUX=HWDDVBPNSUYHCI-ARJAWSKDSA-N PUBMED=5-ASA-C1to12.mzML:scan:1356 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622176 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622176 SCANS=69 50.329159 3954.786377 59.49276 4004.562988 70.27095 3864.370361 77.742317 4915.367188 92.55201 8006.26123 104.919899 4643.055176 108.24926 4050.033203 113.008781 4619.928711 116.335716 4992.460938 134.059387 9732.318359 156.011063 7366.839844 162.054489 444772.90625 162.09111 7548.106934 170.509415 4680.70459 174.0905 14424.799805 175.094223 55152.097656 180.065094 144730.859375 180.081146 6954.856445 188.069702 9242.939453 189.114609 5490.148438 190.085892 14064.161133 202.085785 61858.390625 203.089142 361898.25 204.136078 16793.990234 206.080032 6444.132324 217.109192 181952.25 220.096512 100618.960938 221.099564 650827.1875 232.084564 8556.457031 232.090851 5988.708984 232.131744 2122640.0 235.119354 66583.226562 250.07106 8933.946289 250.142319 2082178.5 END IONS BEGIN IONS TITLE=CCMSLIB00016622177 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-6-Dimethyl-5-heptenal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO3/c1-11(2)5-4-6-12(3)10-17-14-9-13(16(19)20)7-8-15(14)18/h5,7-9,12,17-18H,4,6,10H2,1-3H3,(H,19,20) INCHIAUX=CSSSPURLFPNYDR-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1782 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622177 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622177 SCANS=70 55.054981 3416.838867 60.492809 2067.96582 60.628059 1924.798584 65.388947 1702.925781 69.070442 3488.5 82.725906 1750.207397 83.049759 2505.852295 83.085953 24097.050781 83.45874 1837.875732 85.463097 1816.51416 86.435806 2322.197021 92.551239 8017.145508 111.044006 21012.248047 114.520859 1951.21875 136.038651 7198.408691 150.092133 2185.582031 152.106735 11626.803711 153.041763 8657.293945 154.049332 18272.423828 161.132019 2358.382324 166.049194 4254.414551 168.799088 1922.602295 178.073822 4083.39624 178.085693 216213.625 192.101944 10797.086914 195.087906 5297.660156 196.096359 384057.0625 200.00473 1975.483765 210.111511 11916.444336 235.116028 4320.239746 249.131241 5682.591797 260.163879 17852.880859 267.30423 2335.69873 278.174103 361961.875 278.238403 8449.125 282.227478 2711.414551 END IONS BEGIN IONS TITLE=CCMSLIB00016622178 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-6-Dimethyl-5-heptenal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO3/c1-11(2)5-4-6-12(3)10-17-14-9-13(16(19)20)7-8-15(14)18/h5,7-9,12,17-18H,4,6,10H2,1-3H3,(H,19,20) INCHIAUX=CSSSPURLFPNYDR-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2331 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622178 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622178 SCANS=71 55.054989 611399.1875 57.07074 106070.84375 57.679989 99361.578125 59.400551 94918.875 69.066673 199210.84375 69.070518 9007344.0 69.073753 164661.875 86.508797 110736.257812 88.150291 106799.34375 92.549072 356335.46875 92.555313 193236.984375 93.057732 174473.46875 93.972504 114179.023438 104.51545 102414.515625 106.614693 127915.40625 111.116798 493641.3125 115.261681 127361.15625 121.052147 318285.3125 122.060043 696646.3125 124.075531 1847551.125 148.038773 778575.9375 149.046799 7267647.5 150.054626 25962790.0 153.041779 414053.5625 161.078735 231017.5 166.049454 4596373.0 167.057297 42315364.0 168.065079 47996716.0 168.094299 278360.625 178.085724 183364.703125 190.085266 493730.84375 196.096207 386710.9375 217.109268 1231440.625 231.120331 1018682.9375 231.157516 217731.59375 231.559296 129075.28125 232.163986 153559.9375 235.119797 521421.5625 249.130585 1663591.75 260.163025 3967225.0 269.082794 121130.273438 278.173798 6273642.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622179 PEPMASS=300.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-6-Dimethyl-5-heptenal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCCC(C)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO3/c1-11(2)5-4-6-12(3)10-17-14-9-13(16(19)20)7-8-15(14)18/h5,7-9,12,17-18H,4,6,10H2,1-3H3,(H,19,20) INCHIAUX=CSSSPURLFPNYDR-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2397 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622179 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622179 SCANS=72 81.465187 2181.72998 89.059792 6645.362305 91.054626 69921.664062 92.548309 2598.417969 92.553177 4024.050049 94.094521 2246.665771 105.069923 12507.443359 109.028503 3084.729248 109.064583 2269.642822 109.101288 8231.035156 120.044197 2558.519043 126.127563 2942.01123 133.085739 8616.510742 133.100906 2989.861084 139.075302 2389.244629 151.110886 2202.528809 152.144562 2078.536377 159.998901 2317.178223 164.070496 2312.201904 166.049408 14295.342773 181.072876 11332.074219 190.086243 5730.989258 191.093735 25037.623047 192.101379 4828.339355 208.096313 40229.472656 209.10408 391288.25 219.063934 3721.670166 247.167587 3661.705566 253.10817 3550.376221 254.153702 4715.182129 257.100677 5602.132324 265.142242 4652.351562 265.178375 3467.220215 271.114807 10568.814453 282.147919 43172.820312 282.252991 3949.919922 283.176086 5351.423828 283.261932 2668.606201 300.12204 3193.377686 300.158081 195001.46875 END IONS BEGIN IONS TITLE=CCMSLIB00016622180 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=GNPS-ALKYLAMINES-LIBRARY NAME=trans-2-octenal_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCC/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C15H21NO3/c1-2-3-4-5-6-7-10-16-13-11-12(15(18)19)8-9-14(13)17/h6-9,11,16-17H,2-5,10H2,1H3,(H,18,19)/b7-6+ INCHIAUX=RVFBWBHYDVYWPP-VOTSOKGWSA-N PUBMED=5-ASA-C1to12.mzML:scan:1872 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622180 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622180 SCANS=73 52.07077 3469.742676 54.182251 3388.170654 55.58149 3281.014648 57.070621 57175.0 59.476929 3228.511719 66.038841 4814.438477 87.911537 3720.480713 92.551888 13737.957031 95.049232 3992.523682 108.044441 148511.359375 119.084473 5095.300781 120.044518 10037.055664 122.053223 3360.084717 122.059937 111170.554688 122.068962 5902.949219 126.12796 4149.414551 128.590317 4451.207031 134.095932 9003.498047 135.067429 19043.625 136.075607 25351.4375 148.038818 29589.160156 150.054855 5942.949219 152.033615 43918.140625 162.054276 16696.701172 162.090988 34421.078125 164.106567 580766.0 166.049393 98175.765625 177.11441 38109.335938 178.122192 15465.264648 180.065109 98249.25 190.085754 197398.28125 192.100967 23824.742188 204.101379 23603.152344 208.096237 402919.78125 220.16893 911598.5625 222.089676 9211.125 222.111816 248170.71875 244.937317 4575.068359 246.147903 33223.667969 264.083527 9497.575195 264.10022 23818.503906 264.112061 19598.015625 264.158508 3092838.0 264.205231 14783.59082 264.217041 18607.101562 264.234009 8086.98291 265.16629 33181.996094 277.338654 4178.697266 END IONS BEGIN IONS TITLE=CCMSLIB00016622181 PEPMASS=322.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dodecanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-15-16(19(22)23)12-13-18(17)21/h12-13,15,20-21H,2-11,14H2,1H3,(H,22,23) INCHIAUX=ZSVPAAFVRVSCDZ-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2778 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622181 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622181 SCANS=74 54.034241 4955.693848 57.070671 202286.03125 67.135651 5117.148926 69.070503 6333.438477 70.820831 5029.742676 71.086166 186829.375 80.049919 8622.46875 80.557281 14345.029297 80.617996 4661.327148 84.719093 4404.842773 85.096527 6696.164062 85.101646 127279.820312 89.022797 6212.82666 92.04969 6932.976074 92.552193 5820.406738 95.333794 4628.503418 106.065117 15115.228516 107.036552 7399.990234 108.044456 64747.640625 110.060143 205668.515625 122.059937 19493.369141 126.054718 7740.509277 135.031006 65907.179688 136.039017 1805139.75 136.059692 8842.979492 137.05986 7850.983398 138.054611 8074.904297 140.361282 5165.955078 146.458374 6225.412598 150.054443 25353.341797 151.725159 5818.806152 153.041656 465323.375 154.02356 12168.375977 154.049484 1872343.375 192.101151 8314.205078 265.164795 5596.5 276.231293 11832.728516 304.153168 19882.304688 304.225952 926682.5625 322.112244 9915.177734 322.157928 39446.558594 322.173584 32583.560547 322.236511 6815382.5 322.299377 45617.953125 322.314758 51775.652344 322.337494 15606.949219 323.242554 7005.154297 END IONS BEGIN IONS TITLE=CCMSLIB00016622182 PEPMASS=322.236 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dodecanal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-10-11-14-20-17-15-16(19(22)23)12-13-18(17)21/h12-13,15,20-21H,2-11,14H2,1H3,(H,22,23) INCHIAUX=ZSVPAAFVRVSCDZ-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622182 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622182 SCANS=75 55.490231 65070.566406 71.613876 62481.859375 74.048622 68679.945312 80.55825 123244.125 89.677933 68900.476562 92.548813 277252.0 92.555023 199110.890625 108.043678 84477.546875 111.978828 68312.078125 120.044777 86839.320312 136.038605 187733.875 148.038864 95288.5625 154.049835 165832.65625 164.106125 222075.59375 166.049149 260878.21875 166.121552 136630.515625 178.085327 107959.328125 180.064178 109137.984375 191.093369 1317229.375 192.101425 2761925.0 209.10405 3085383.25 209.122055 70896.34375 210.111603 766182.5 213.556808 95812.765625 219.122696 95881.25 220.132233 157789.078125 222.185287 93124.421875 223.058197 87596.0625 223.114227 153899.6875 237.135941 157344.546875 244.93457 80336.445312 247.155533 1178767.0 248.163818 2400416.75 264.158661 107127.664062 265.137848 164640.859375 265.16626 3715844.75 265.188141 64813.574219 266.174011 423452.03125 279.180084 122826.671875 297.82608 79664.585938 301.297882 85547.976562 304.2258 10329994.0 322.236328 29920996.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622183 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Butyraldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO3/c1-2-3-6-12-9-7-8(11(14)15)4-5-10(9)13/h4-5,7,12-13H,2-3,6H2,1H3,(H,14,15) INCHIAUX=KGYNVDWKGQMUDV-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1146 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622183 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622183 SCANS=76 53.65554 24817.804688 54.14259 25285.888672 58.339981 23344.574219 60.462761 25212.267578 79.400307 28851.296875 83.032822 29690.203125 92.552643 45491.90625 95.408272 31788.794922 99.254532 31498.451172 99.905983 37897.859375 132.5672 32442.220703 149.046951 638754.1875 150.054565 656442.375 162.078857 29273.599609 166.048676 49606.398438 167.057281 2129854.0 168.065323 290445.125 171.771683 36234.953125 177.07811 70559.125 181.068314 87290.398438 192.101349 6364251.5 195.088501 193486.859375 210.111832 10753624.0 210.152969 78472.992188 END IONS BEGIN IONS TITLE=CCMSLIB00016622184 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Butyraldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO3/c1-2-3-6-12-9-7-8(11(14)15)4-5-10(9)13/h4-5,7,12-13H,2-3,6H2,1H3,(H,14,15) INCHIAUX=KGYNVDWKGQMUDV-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2838 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622184 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622184 SCANS=77 52.47089 1718.166504 52.52755 2208.739014 52.948799 1927.305908 56.373138 1949.512451 56.53664 2043.868286 57.070721 18354.306641 82.969307 2211.675293 92.552147 4651.712891 102.539223 2346.661133 106.685699 2099.816406 108.044411 6605.546387 110.060181 33378.964844 122.059776 3576.416016 123.11795 2400.476562 135.031036 23824.753906 136.039078 271814.90625 147.081116 2205.585449 150.054398 3942.380615 153.041733 279157.09375 154.049561 361367.1875 154.059204 6577.669922 164.106247 3894.607666 167.057693 11712.999023 168.065033 2656.12793 192.101501 423527.1875 210.057816 3897.550781 210.112 1698839.375 210.15329 14158.386719 210.221161 46824.605469 END IONS BEGIN IONS TITLE=CCMSLIB00016622185 PEPMASS=210.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Butyraldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H15NO3/c1-2-3-6-12-9-7-8(11(14)15)4-5-10(9)13/h4-5,7,12-13H,2-3,6H2,1H3,(H,14,15) INCHIAUX=KGYNVDWKGQMUDV-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1072 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622185 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622185 SCANS=78 50.684189 1342.54895 57.244968 1429.049194 57.469749 1585.140381 61.67099 1474.403931 80.770683 2017.445068 92.549202 4299.311523 92.554153 2427.076416 104.38768 1648.925293 149.046692 3568.152832 150.054276 23864.21875 151.038086 3739.766113 163.062073 8377.977539 164.06958 5329.693359 164.105667 3171.22876 167.057144 35307.769531 168.065094 52480.46875 181.072769 72612.070312 182.08078 2426.950439 187.008194 2758.960205 192.101364 87104.953125 192.119446 2658.134766 210.111786 381046.375 210.186386 1955.847778 227.844971 1850.03479 END IONS BEGIN IONS TITLE=CCMSLIB00016622186 PEPMASS=196.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=Propanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO3/c1-2-5-11-8-6-7(10(13)14)3-4-9(8)12/h3-4,6,11-12H,2,5H2,1H3,(H,13,14) INCHIAUX=JMONNVRTOHADRC-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1510 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622186 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622186 SCANS=79 50.371731 9959.269531 56.31097 11765.119141 57.163979 11436.571289 60.891949 11917.688477 67.916611 11416.539062 81.95018 11417.831055 89.244133 18461.507812 92.549507 19376.873047 92.554466 16160.210938 108.043571 14235.166016 110.059868 37088.359375 127.845863 13603.992188 135.030975 68651.0 136.038986 297443.0625 137.059372 38487.09375 150.090973 16378.847656 153.028564 13742.289062 153.041595 479261.5 153.054337 16036.222656 154.049561 328672.03125 178.085754 1093101.125 179.537598 15425.230469 196.09642 2086045.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622187 PEPMASS=196.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=Propanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO3/c1-2-5-11-8-6-7(10(13)14)3-4-9(8)12/h3-4,6,11-12H,2,5H2,1H3,(H,13,14) INCHIAUX=JMONNVRTOHADRC-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2240 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622187 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622187 SCANS=80 62.242771 8828.629883 67.290802 9133.125 70.739594 9668.658203 72.136391 9292.149414 92.552673 54901.421875 108.044296 29435.035156 110.059807 42944.867188 122.096008 20033.945312 122.704681 10084.740234 135.031113 92663.398438 136.038986 403475.0625 150.091095 167646.421875 152.106644 57468.265625 153.028412 15753.654297 153.04158 561382.5 153.05426 13494.530273 154.049423 340134.625 178.08577 2571980.0 196.058914 13476.571289 196.096344 2240716.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622188 PEPMASS=196.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=Propanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO3/c1-2-5-11-8-6-7(10(13)14)3-4-9(8)12/h3-4,6,11-12H,2,5H2,1H3,(H,13,14) INCHIAUX=JMONNVRTOHADRC-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1119 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622188 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622188 SCANS=81 53.182701 6983.043457 58.752911 7025.685059 85.864677 7894.412598 91.799057 8267.498047 92.549759 11618.801758 108.04467 11339.144531 110.059822 14314.132812 135.030899 47939.5625 136.03891 290252.375 141.554611 9080.229492 150.349579 9459.021484 153.028809 9619.521484 153.041565 402016.125 154.049515 283121.09375 164.909393 10003.249023 178.08577 870399.4375 185.661469 8837.47168 196.096405 1661720.125 END IONS BEGIN IONS TITLE=CCMSLIB00016622189 PEPMASS=196.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=Propanal_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO3/c1-2-5-11-8-6-7(10(13)14)3-4-9(8)12/h3-4,6,11-12H,2,5H2,1H3,(H,13,14) INCHIAUX=JMONNVRTOHADRC-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:818 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622189 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622189 SCANS=82 55.113991 4131.030762 67.819557 4197.727051 69.988663 5323.736816 71.298042 4772.699219 73.065483 4649.132324 73.344391 5592.234375 89.453392 4642.682129 92.550781 14384.21875 93.058098 5367.056641 102.042236 4561.038574 105.037064 8702.623047 119.048866 6325.718262 121.051811 10249.137695 147.043625 16312.145508 148.111496 4903.016602 149.046722 144500.890625 149.357925 5259.444336 150.054672 60536.8125 150.091141 26553.216797 156.290909 5695.273926 163.06192 17691.974609 167.057266 786478.5625 168.064682 16949.708984 172.976257 5718.211914 178.052673 16046.935547 178.085754 1554525.625 178.117355 9290.647461 179.145142 8771.195312 181.073013 83031.40625 196.048523 7387.628418 196.059158 23821.082031 196.066208 15900.585938 196.096344 3358780.25 196.126221 17426.146484 196.133698 25962.826172 196.165863 5872.813965 215.833603 5225.137207 END IONS BEGIN IONS TITLE=CCMSLIB00016622190 PEPMASS=272.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Phenylpropionaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NCCCc2ccccc2)c1 INCHI=InChI=1S/C16H17NO3/c18-15-9-8-13(16(19)20)11-14(15)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17-18H,4,7,10H2,(H,19,20) INCHIAUX=QJHITLPFBJVZGQ-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2344 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622190 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622190 SCANS=83 51.322369 33168.714844 61.179249 34284.3125 64.597816 35806.527344 65.722473 45109.945312 72.210617 40345.511719 91.054642 3746281.75 91.059883 99855.09375 91.06295 66425.09375 92.554573 40389.421875 92.629761 40202.40625 99.360847 37671.28125 108.044189 91382.453125 110.059593 102543.367188 117.069771 81790.523438 119.077759 63936.851562 119.085579 686659.75 122.059807 157022.640625 128.949585 43188.835938 135.031006 335532.375 136.029526 71538.304688 136.039062 1017262.6875 136.111145 158059.578125 137.059357 344873.9375 150.054291 170956.578125 153.041763 1372791.0 154.049576 812019.0 167.026764 43509.980469 198.090622 120681.148438 226.122421 199839.484375 228.137573 69471.59375 254.116776 11283532.0 272.066437 101948.320312 272.127289 16137822.0 272.188934 132886.078125 END IONS BEGIN IONS TITLE=CCMSLIB00016622191 PEPMASS=272.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Phenylpropionaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NCCCc2ccccc2)c1 INCHI=InChI=1S/C16H17NO3/c18-15-9-8-13(16(19)20)11-14(15)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17-18H,4,7,10H2,(H,19,20) INCHIAUX=QJHITLPFBJVZGQ-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1627 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622191 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622191 SCANS=84 58.851219 2036.779419 68.030884 2351.4021 92.548737 2997.828613 92.553772 5008.720703 93.289757 2426.233398 105.704826 2136.796387 152.751877 2279.807861 210.127472 13638.359375 218.147385 2561.469727 226.122467 11553.620117 246.350922 2520.005859 254.116745 655317.9375 272.066528 8303.017578 272.127258 1261524.375 272.174469 4279.342285 272.18866 8859.974609 END IONS BEGIN IONS TITLE=CCMSLIB00016622192 PEPMASS=272.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Phenylpropionaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NCCCc2ccccc2)c1 INCHI=InChI=1S/C16H17NO3/c18-15-9-8-13(16(19)20)11-14(15)17-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,17-18H,4,7,10H2,(H,19,20) INCHIAUX=QJHITLPFBJVZGQ-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:1464 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622192 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622192 SCANS=85 60.4133 107947.1875 60.591259 100412.132812 63.527962 180831.359375 66.576363 109833.148438 89.455139 127602.992188 92.551338 314713.6875 134.096054 253772.59375 165.435699 127507.929688 189.911514 129567.125 210.126434 911445.8125 226.121796 588253.4375 254.116638 59203716.0 254.17128 404241.40625 254.187317 181915.125 272.066315 367444.71875 272.127167 56150188.0 272.173798 262804.375 272.18866 435328.4375 END IONS BEGIN IONS TITLE=CCMSLIB00016622193 PEPMASS=378.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hexadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21-19-20(23(26)27)16-17-22(21)25/h16-17,19,24-25H,2-15,18H2,1H3,(H,26,27) INCHIAUX=ZVDYLJUWSQWPKS-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2789 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622193 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622193 SCANS=86 53.826672 175060.3125 56.671021 196491.328125 57.07032 430292.46875 69.069893 250265.921875 71.085838 378205.6875 77.510277 214493.5625 92.550903 1138798.875 94.573227 473719.21875 122.059464 1053436.25 136.039032 1368390.0 147.080017 377160.46875 148.038986 322621.15625 150.054367 434946.59375 154.049011 990817.0 164.106735 566401.4375 166.04924 1500840.125 171.233932 219012.78125 180.064362 555331.5 181.06839 417377.78125 190.086029 265888.40625 191.093765 4223426.0 192.101395 10621235.0 206.082184 237404.984375 208.096954 560689.125 209.103973 10479959.0 210.112061 3068525.25 222.112106 508099.28125 223.113724 278628.9375 247.155396 1015141.5625 248.163986 3793480.75 249.165146 896761.625 250.1698 424840.84375 264.175873 251786.328125 265.166504 3891971.25 266.17395 1475869.25 267.174286 1090270.25 268.180756 1105470.625 276.232605 341022.625 303.218201 3969495.0 304.225922 7394107.0 321.228882 10014619.0 322.236389 1223004.625 332.294312 333978.21875 335.239197 565710.8125 360.288269 35397636.0 361.292938 665797.375 378.199219 912854.4375 378.298828 124251888.0 379.30191 962295.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016622194 PEPMASS=378.299 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=GNPS-ALKYLAMINES-LIBRARY NAME=Hexadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C23H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-21-19-20(23(26)27)16-17-22(21)25/h16-17,19,24-25H,2-15,18H2,1H3,(H,26,27) INCHIAUX=ZVDYLJUWSQWPKS-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2980 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622194 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622194 SCANS=87 57.070221 287825.96875 57.072731 62176.136719 59.458462 70948.71875 64.915176 69381.429688 71.086243 373986.125 73.041077 74893.421875 83.295738 79853.273438 85.101097 344101.71875 92.548439 303843.96875 92.55497 265690.125 93.057137 108261.859375 94.572762 151271.203125 121.051308 114406.859375 122.059898 855786.4375 124.075462 479258.65625 136.074631 318083.59375 149.034744 124410.851562 149.046799 2884021.75 150.054642 8718330.0 150.065277 111435.1875 150.0672 145083.0625 152.07048 126037.21875 153.041122 206573.734375 162.054016 225876.421875 163.057434 198950.890625 164.070068 138310.5625 166.049759 549007.5 167.057251 7393220.0 167.069504 103784.78125 167.077896 127930.21875 168.065125 3545481.25 180.065094 1193838.375 181.068329 657992.5625 193.106689 71381.367188 207.874969 78440.742188 332.293915 113840.5625 345.264893 679023.8125 360.288269 15020120.0 363.274536 777872.0 378.199249 412275.59375 378.298798 55297044.0 378.378632 294865.25 378.398926 362201.4375 379.30188 236337.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016622195 PEPMASS=364.283 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Pentadecanal_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C22H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-20-18-19(22(25)26)15-16-21(20)24/h15-16,18,23-24H,2-14,17H2,1H3,(H,25,26) INCHIAUX=XOFNZFDHNWIHLC-UHFFFAOYSA-N PUBMED=5-ASA-C1to12.mzML:scan:2711 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622195 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622195 SCANS=88 54.972679 10156.755859 56.715191 9360.587891 57.070721 15913.65625 63.201199 10624.567383 66.520683 9860.692383 71.086304 12844.244141 76.271683 9727.695312 83.548203 11457.923828 87.594772 12657.597656 91.069519 24048.609375 92.553352 49556.332031 95.085739 12108.603516 108.044746 14981.363281 120.080597 14293.210938 121.051598 13135.166016 122.059753 61797.757812 125.224472 12114.522461 134.096344 13286.646484 136.03923 101235.78125 147.0802 22283.609375 148.039749 19522.486328 153.042206 11112.261719 154.048996 82218.789062 164.070282 23558.183594 164.106812 43120.398438 166.049561 108068.773438 166.12236 21879.490234 178.122406 18483.939453 180.065445 13674.291016 181.070312 18969.601562 191.093536 257099.28125 192.10141 873977.875 192.119278 26213.923828 208.096069 16680.888672 209.083649 17221.611328 209.104095 921092.8125 209.12468 24366.994141 210.111755 250126.1875 222.111771 17948.693359 223.115936 13573.987305 233.140854 13683.15625 234.147018 22477.746094 248.165283 16147.989258 251.151962 24042.207031 256.536346 11912.998047 264.232544 20352.550781 289.202454 228808.875 290.210419 569252.6875 307.176941 23874.943359 307.213165 899950.4375 307.248718 29973.814453 308.220856 111548.875 318.27832 39572.882812 321.224701 35596.464844 335.245544 17648.208984 346.272797 2238969.75 364.189362 53143.214844 364.283173 8439320.0 364.358368 34891.492188 364.378265 56154.671875 365.286987 24149.849609 END IONS BEGIN IONS TITLE=CCMSLIB00016622196 PEPMASS=318.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=glucose _5-ASA (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1 INCHI=InChI=1S/C13H19NO8/c15-5-10(18)12(20)11(19)9(17)4-14-7-3-6(13(21)22)1-2-8(7)16/h1-3,9-12,14-20H,4-5H2,(H,21,22)/t9-,10+,11+,12+/m0/s1 INCHIAUX=KIKHJHRRTQXCHK-IRCOFANPSA-N PUBMED=5-ASA-D1to12.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622196 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622196 SCANS=89 69.034126 4741.301758 75.886597 2007.557373 76.066238 2034.399902 82.640442 1872.226929 83.049347 2195.653564 91.881691 2068.547119 92.547287 3447.545166 92.552933 8325.130859 100.746353 2065.737061 103.039253 2571.085205 111.043861 5255.583496 111.130127 2281.659912 129.054443 4837.855469 134.059479 3680.654541 136.039215 21156.123047 137.0625 2663.926025 148.038651 5304.774414 152.034149 3021.103516 153.041733 9408.938477 154.049667 17545.6875 160.038666 3135.634033 162.053986 3691.272949 164.070465 6366.327637 166.04953 67165.039062 174.054749 2644.297607 178.0495 15735.448242 180.065201 9650.669922 181.545837 2415.877441 182.080933 55140.210938 191.085953 2370.762695 191.623215 2095.326416 192.065063 5614.125977 192.082138 23179.40625 196.060257 32885.9375 204.064804 5037.428223 222.076889 2117.070557 246.075943 3472.191162 254.100143 2704.975098 264.085327 20651.648438 282.096466 85149.320312 300.072266 5025.724121 300.106812 116497.492188 318.11731 145603.71875 318.278076 3950.766357 END IONS BEGIN IONS TITLE=CCMSLIB00016622197 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Hydroxy-2-nonenal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO4/c1-2-3-4-6-13(18)7-5-10-17-14-11-12(16(20)21)8-9-15(14)19/h5,7-9,11,13,17-19H,2-4,6,10H2,1H3,(H,20,21)/b7-5+ INCHIAUX=QKVUAEHNBUTZGW-FNORWQNLSA-N PUBMED=5-ASA-D1to12.mzML:scan:1448 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622197 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622197 SCANS=90 50.555061 1674.113037 50.84967 1941.051758 64.395607 2047.639648 69.070297 1908.069336 79.859482 2101.461426 92.549606 3362.82666 92.554237 2792.025146 95.085442 2415.710449 99.705292 2566.04834 137.155823 2267.946777 175.094727 5823.872559 176.070297 4651.109375 182.08049 5904.926758 189.077744 36389.65625 190.085098 3102.253174 202.085815 110912.46875 202.104782 5209.270508 203.088547 15247.643555 207.088501 26215.277344 220.096268 125825.476562 221.099762 15624.955078 234.111847 6717.120605 244.132828 21399.818359 247.119476 8086.692383 248.159912 6173.11377 262.143738 4936.265137 265.130615 3323.411133 276.157806 321075.0625 294.168701 405185.84375 294.196991 7840.459961 294.314056 25217.113281 END IONS BEGIN IONS TITLE=CCMSLIB00016622198 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Hydroxy-2-nonenal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO4/c1-2-3-4-6-13(18)7-5-10-17-14-11-12(16(20)21)8-9-15(14)19/h5,7-9,11,13,17-19H,2-4,6,10H2,1H3,(H,20,21)/b7-5+ INCHIAUX=QKVUAEHNBUTZGW-FNORWQNLSA-N PUBMED=5-ASA-D1to12.mzML:scan:1647 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622198 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622198 SCANS=91 55.054859 15954.716797 61.171181 4742.79834 62.738312 4453.069824 73.541344 6129.898926 80.284508 4958.347168 81.070374 9902.351562 87.444283 4977.855469 87.531464 5500.317383 92.548691 13761.300781 92.554588 9151.549805 95.085838 43719.703125 96.71431 5005.313477 97.101334 38162.425781 120.044273 7565.749512 121.052063 12508.808594 136.039124 6121.819336 148.038895 113020.328125 149.047028 19760.498047 150.054626 5784.605469 159.065079 18108.111328 160.01442 5652.211914 162.054565 24545.429688 163.062149 16422.945312 164.069855 27195.324219 166.049484 708006.25 167.05748 7338.087402 176.069977 7263.54541 180.065079 100424.1875 181.072876 181934.40625 182.080826 78479.898438 190.086136 16606.283203 194.081177 36497.011719 202.085175 16763.496094 203.054794 554129.75 206.08017 13255.293945 207.08757 6239.09082 208.096481 25337.34375 216.102173 8446.271484 216.138 14259.723633 218.152557 8344.038086 220.096329 36668.960938 221.10405 219232.640625 221.120773 3838.165039 224.091049 7641.966309 233.103424 11155.928711 238.107346 9407.839844 239.114456 935597.375 240.122345 176684.71875 240.140488 3414.988525 244.132462 806230.6875 259.405701 6608.446777 262.143005 647195.5 276.158539 822661.25 276.578888 6056.381836 279.141479 12245.761719 294.102142 17349.171875 294.114319 25578.171875 294.168976 3276809.0 294.238098 24900.957031 294.313629 29198.919922 END IONS BEGIN IONS TITLE=CCMSLIB00016622199 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Hydroxy-2-nonenal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO4/c1-2-3-4-6-13(18)7-5-10-17-14-11-12(16(20)21)8-9-15(14)19/h5,7-9,11,13,17-19H,2-4,6,10H2,1H3,(H,20,21)/b7-5+ INCHIAUX=QKVUAEHNBUTZGW-FNORWQNLSA-N PUBMED=5-ASA-D1to12.mzML:scan:1806 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622199 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622199 SCANS=92 50.991562 1897.408936 53.526939 1834.554443 55.05484 4666.360352 68.549942 1958.357544 70.232826 2230.909424 79.054604 8103.747559 81.070374 55626.089844 83.085968 13798.597656 92.552353 5843.743652 136.075531 4024.054199 138.090714 2747.725098 141.785202 2358.560059 153.041092 3941.598633 162.054001 16153.760742 163.06221 13500.138672 163.548615 2339.863525 164.070129 59351.855469 164.081772 1584.304077 166.049133 8395.34375 174.05455 8006.890137 176.069672 5782.03125 176.142181 3473.44873 180.064987 82201.664062 181.056183 5332.646484 181.072784 243537.90625 182.080673 169141.859375 184.617889 2568.598877 187.098694 3760.195312 188.070343 3899.287598 188.142303 6650.087402 192.065811 4664.032227 194.08075 47190.210938 200.142471 2736.766846 202.086166 2519.266113 202.122665 3230.543213 206.080658 3073.167969 208.09581 3801.693848 215.094009 5293.586426 216.137848 19463.744141 218.080231 6816.65918 218.153458 17130.382812 220.096008 6845.775879 231.733475 2277.716553 233.103683 13950.930664 238.218735 3342.010986 239.112946 3139.592041 244.132416 440551.15625 262.142883 190455.421875 262.171661 5184.304688 276.15863 44201.824219 294.081879 2714.169678 294.168884 268459.84375 294.196075 5820.206543 294.31424 26820.431641 306.788086 2547.32251 END IONS BEGIN IONS TITLE=CCMSLIB00016622200 PEPMASS=316.153 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Hydroxy-2-nonenal_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(O)/C=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H23NO4/c1-2-3-4-6-13(18)7-5-10-17-14-11-12(16(20)21)8-9-15(14)19/h5,7-9,11,13,17-19H,2-4,6,10H2,1H3,(H,20,21)/b7-5+ INCHIAUX=QKVUAEHNBUTZGW-FNORWQNLSA-N PUBMED=5-ASA-D1to12.mzML:scan:1813 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622200 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622200 SCANS=93 62.854771 2434.837158 68.012283 1992.321289 76.954613 2391.523193 77.852226 2183.552246 79.054588 2898.175293 80.328262 2017.674194 92.551018 7037.37207 105.07003 379096.5625 136.039886 2159.259277 148.039551 5143.734863 166.049469 129607.59375 166.063705 4930.078613 176.07016 5667.180664 180.065048 8132.903809 194.079971 11258.486328 203.054916 5083.282227 204.057816 7385.12793 211.08255 2818.683838 212.090103 4167.530273 212.107895 3395.118652 214.12236 2599.731445 224.091232 7947.789551 239.094147 3255.299561 240.101196 89394.851562 257.103668 35311.460938 258.111603 54709.042969 277.122681 18174.525391 280.131683 9531.790039 298.142792 61810.765625 316.153168 552132.0 316.229095 2981.798096 END IONS BEGIN IONS TITLE=CCMSLIB00016622201 PEPMASS=318.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=fructose_5-ASA (known isomers: 1; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC(CO)[C@@H](O)[C@H](O)[C@H](O)CO)c1 INCHI=InChI=1S/C13H19NO8/c15-4-8(11(19)12(20)10(18)5-16)14-7-3-6(13(21)22)1-2-9(7)17/h1-3,8,10-12,14-20H,4-5H2,(H,21,22)/t8?,10-,11-,12-/m1/s1 INCHIAUX=CLTLTVFGGCBRQN-CIPZAGIJSA-N PUBMED=5-ASA-D1to12.mzML:scan:313 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622201 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622201 SCANS=94 69.034126 4741.301758 75.886597 2007.557373 76.066238 2034.399902 82.640442 1872.226929 83.049347 2195.653564 91.881691 2068.547119 92.547287 3447.545166 92.552933 8325.130859 100.746353 2065.737061 103.039253 2571.085205 111.043861 5255.583496 111.130127 2281.659912 129.054443 4837.855469 134.059479 3680.654541 136.039215 21156.123047 137.0625 2663.926025 148.038651 5304.774414 152.034149 3021.103516 153.041733 9408.938477 154.049667 17545.6875 160.038666 3135.634033 162.053986 3691.272949 164.070465 6366.327637 166.04953 67165.039062 174.054749 2644.297607 178.0495 15735.448242 180.065201 9650.669922 181.545837 2415.877441 182.080933 55140.210938 191.085953 2370.762695 191.623215 2095.326416 192.065063 5614.125977 192.082138 23179.40625 196.060257 32885.9375 204.064804 5037.428223 222.076889 2117.070557 246.075943 3472.191162 254.100143 2704.975098 264.085327 20651.648438 282.096466 85149.320312 300.072266 5025.724121 300.106812 116497.492188 318.11731 145603.71875 318.278076 3950.766357 END IONS BEGIN IONS TITLE=CCMSLIB00016622202 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylacetaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NCCc2ccccc2)c1 INCHI=InChI=1S/C15H15NO3/c17-14-7-6-12(15(18)19)10-13(14)16-9-8-11-4-2-1-3-5-11/h1-7,10,16-17H,8-9H2,(H,18,19) INCHIAUX=LTIBGDRFYZGQLO-UHFFFAOYSA-N PUBMED=5-ASA-D1to12.mzML:scan:1679 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622202 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622202 SCANS=95 51.99469 2379.175537 61.523811 2402.016846 70.396751 2489.197998 74.736557 2785.015381 78.034523 4009.625488 91.042892 7974.916992 91.054604 1467651.375 92.050247 3087.248535 92.553001 5606.799316 93.057747 5615.889648 120.044121 3348.008057 121.051857 6529.255859 121.064598 27715.019531 122.06073 6120.081055 123.067619 6931.651367 136.075485 10020.579102 148.038834 36769.882812 149.034607 4981.433594 149.046768 163416.625 150.054535 70991.203125 166.038925 9450.511719 166.049469 479417.40625 167.020126 4844.767578 167.027893 17139.322266 167.057251 2647010.0 180.064911 17561.466797 183.100418 8506.887695 184.109634 3441.614502 211.094604 6912.876465 212.104218 47318.78125 214.121872 10931.236328 223.169861 2898.376221 229.070221 12586.581055 240.100967 211218.328125 254.285141 3284.912109 255.463409 3499.803955 258.11087 743482.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622203 PEPMASS=312.158 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=GNPS-ALKYLAMINES-LIBRARY NAME=citral_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)=CCC/C(C)=C/CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H23NO3/c1-12(2)5-4-6-13(3)9-10-18-15-11-14(17(20)21)7-8-16(15)19/h5,7-9,11,18-19H,4,6,10H2,1-3H3,(H,20,21)/b13-9+ INCHIAUX=KISADLWQRSAZQA-UKTHLTGXSA-N PUBMED=5-ASA-D1to12.mzML:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622203 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622203 SCANS=96 50.21003 3552.230713 52.753109 3266.431396 55.543758 3733.307373 67.277634 4110.562012 69.07058 20301.498047 70.073792 9145.538086 78.038658 8514.80957 81.070229 19524.728516 91.049011 6780.706055 91.054611 91033.109375 92.54924 9394.161133 92.555191 8732.294922 105.070084 10229.59668 112.392883 3558.352783 117.069893 248551.765625 117.076569 2788.514648 124.075203 5833.349121 131.085617 4172.749023 136.039017 45847.132812 148.039062 21956.861328 150.054672 12769.738281 151.056992 5382.340332 154.049667 20406.582031 159.11647 22738.537109 161.132004 8817.313477 162.054443 77611.71875 163.057938 54845.007812 164.059616 46293.453125 166.049515 113894.351562 168.064072 6863.156738 170.069901 8925.666992 176.070908 6231.647949 180.048294 9307.883789 180.064987 407841.28125 181.06842 527475.25 182.070404 577802.625 194.080292 12554.71582 195.087021 5939.362305 202.085953 10634.881836 220.096695 15580.433594 225.078735 5009.137207 231.383087 4834.98584 238.083221 9130.726562 256.096527 10360.12793 260.163544 7702.662109 262.169556 49931.765625 275.96759 4523.256348 278.173706 15355.514648 279.177338 9411.255859 280.180481 89401.140625 294.078979 7898.593262 294.147736 900933.9375 294.198883 16541.447266 297.131042 16902.636719 312.084137 22351.847656 312.098419 17385.142578 312.158142 2884867.0 312.205353 539672.1875 312.234009 16486.757812 END IONS BEGIN IONS TITLE=CCMSLIB00016622204 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C9H11NO3/c1-2-10-7-5-6(9(12)13)3-4-8(7)11/h3-5,10-11H,2H2,1H3,(H,12,13) INCHIAUX=ZKTUZQQTPDPJNI-UHFFFAOYSA-N PUBMED=5-ASA-D1to12.mzML:scan:506 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622204 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622204 SCANS=97 52.124001 292728.1875 54.81316 344836.3125 92.552467 1296065.5 93.057961 422150.90625 121.052353 836324.5 124.307373 331568.65625 129.287125 396229.65625 129.712448 389141.25 134.909515 403705.40625 136.074799 1147395.375 138.504074 412276.03125 149.046783 12923578.0 149.515366 392779.40625 164.070129 171860768.0 164.098877 1220504.375 164.124863 402714.25 167.057251 31726790.0 182.047043 1301909.0 182.080704 212338640.0 186.618988 384110.375 188.404449 413294.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016622205 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Methyl-2-pentanone_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO3/c1-4-8(2)9(3)14-11-7-10(13(16)17)5-6-12(11)15/h5-9,14-15H,4H2,1-3H3,(H,16,17) INCHIAUX=OBGLAANEWSVPEX-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:1461 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622205 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622205 SCANS=98 50.59153 15551.476562 51.16843 16011.253906 51.19548 16644.472656 64.467033 16702.791016 71.08609 149664.140625 75.621017 20376.292969 92.552063 102667.054688 102.817863 19632.316406 103.707237 20230.248047 106.710968 23235.138672 122.059753 53734.535156 124.075531 185168.5625 135.031372 44163.625 149.047119 48479.617188 150.018951 42819.527344 150.054581 3026812.0 153.041656 135127.875 154.049728 29588.53125 155.052856 27369.556641 156.053955 49967.933594 166.3983 23699.730469 167.057205 246718.734375 168.065018 6558684.5 168.094421 27795.648438 170.699554 21316.798828 195.085693 61194.113281 220.095978 62703.078125 220.132095 158780.53125 238.142975 3147506.0 249.214172 24639.039062 END IONS BEGIN IONS TITLE=CCMSLIB00016622206 PEPMASS=238.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Methyl-2-pentanone_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(C)C(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C13H19NO3/c1-4-8(2)9(3)14-11-7-10(13(16)17)5-6-12(11)15/h5-9,14-15H,4H2,1-3H3,(H,16,17) INCHIAUX=OBGLAANEWSVPEX-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:2046 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622206 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622206 SCANS=99 57.070419 30855.224609 58.66927 8143.110352 64.930008 8115.675293 85.10154 40486.191406 89.375671 8200.458008 93.871368 7798.90332 108.04425 12022.556641 110.060127 87560.273438 133.345795 9378.161133 135.03093 49127.984375 136.028229 20165.384766 136.038971 812508.25 150.054413 17973.451172 153.041656 306370.125 154.049438 876855.0625 164.069672 32508.771484 166.103394 12450.477539 168.064972 36590.457031 171.450394 7899.997559 176.087311 14892.266602 180.162109 8842.386719 182.065231 8096.501465 182.080658 22562.46875 192.081589 15317.033203 194.098175 20345.0625 195.088608 27766.169922 195.166702 8098.530273 212.108368 26639.285156 220.110092 19122.126953 220.132553 962554.5 221.108734 17475.277344 227.542587 8578.084961 238.142899 3515900.5 END IONS BEGIN IONS TITLE=CCMSLIB00016622207 PEPMASS=266.174 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=GNPS-ALKYLAMINES-LIBRARY NAME=3-Octanone_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(CC)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C15H23NO3/c1-3-5-6-7-12(4-2)16-13-10-11(15(18)19)8-9-14(13)17/h8-10,12,16-17H,3-7H2,1-2H3,(H,18,19) INCHIAUX=NBHOTGTZEZJXOD-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:2343 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622207 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622207 SCANS=100 52.761101 270755.125 57.07069 2828719.5 57.431129 282042.0625 68.824074 387071.46875 71.086082 4140840.0 81.69265 321937.9375 92.553589 1442323.125 95.133957 290276.6875 108.044212 591184.3125 110.060204 2964879.0 121.090157 287566.65625 134.419952 289957.03125 136.028244 790844.125 136.039001 31798940.0 154.02359 489922.46875 154.049469 102824856.0 166.606201 334083.40625 258.575775 344687.625 266.174011 11449259.0 279.598694 324860.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016622208 PEPMASS=280.19 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Nonanone_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C16H25NO3/c1-3-4-5-6-7-8-12(2)17-14-11-13(16(19)20)9-10-15(14)18/h9-12,17-18H,3-8H2,1-2H3,(H,19,20) INCHIAUX=MMBNABOWEWFVPD-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:2375 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622208 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622208 SCANS=101 53.34483 8323.324219 54.60606 7908.093262 55.894932 8569.109375 57.066231 9256.058594 57.070648 516880.53125 57.073521 20014.0625 57.6675 7896.30127 57.783939 8203.143555 58.702068 7428.600098 58.886372 8301.254883 64.469383 8680.978516 65.790916 7867.971191 66.75444 7599.489746 70.046593 18407.125 71.086128 1143064.0 71.089417 15474.365234 71.094437 14683.645508 79.871231 9080.954102 80.049896 21566.757812 84.83773 9255.983398 85.101593 800663.0 85.109062 14016.301758 92.049957 47468.457031 92.548599 38665.640625 92.555 26127.029297 93.057869 17735.121094 108.044357 133933.125 109.05188 20135.472656 110.060097 840774.4375 110.0681 13153.5 121.052483 21804.972656 122.059807 63827.804688 124.075394 55046.3125 135.031082 12367.189453 136.011002 18294.490234 136.017365 47429.546875 136.022018 43996.824219 136.038956 7153710.5 136.060471 49974.324219 136.074173 25049.599609 147.081329 10287.443359 148.038025 25779.130859 149.046677 316316.78125 150.054596 1065869.0 153.041885 34212.078125 154.001205 16095.885742 154.008926 24711.576172 154.02356 131110.703125 154.028946 146780.234375 154.049438 19802970.0 154.070038 51828.296875 154.075806 141020.359375 154.08313 52915.058594 166.049393 44840.257812 167.057205 1337590.875 168.065094 530942.375 180.065201 24425.884766 180.442047 11962.956055 181.069443 26680.591797 195.076981 12258.919922 196.619141 11080.178711 234.184708 20376.537109 247.154434 52252.539062 262.158325 49195.246094 262.17923 2526513.75 265.166473 150144.25 280.12561 61902.023438 280.189728 10706060.0 280.254578 69561.40625 280.270447 18128.638672 END IONS BEGIN IONS TITLE=CCMSLIB00016622209 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Ketoisocaproic-acid_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-7(2)5-10(13(18)19)14-9-6-8(12(16)17)3-4-11(9)15/h3-4,6-7,10,14-15H,5H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=MKNSWNMPOHZPCU-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:2319 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622209 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622209 SCANS=102 54.21566 15912.323242 57.070629 423562.875 58.073959 196692.59375 59.07729 22301.285156 71.082542 30119.884766 71.086159 466512.65625 72.08947 263530.6875 73.092796 36182.171875 80.050377 23376.212891 92.547707 40761.5625 92.553871 112719.148438 106.48262 23737.851562 107.2864 22207.972656 108.044563 48853.675781 109.047737 42841.941406 110.06012 242917.421875 111.06356 190984.390625 112.065376 82080.390625 130.334198 22234.332031 135.031128 457420.90625 136.039001 1663253.25 136.049667 48593.035156 137.042496 1881583.625 137.057709 37764.113281 138.044174 1518986.5 148.038925 75197.476562 152.034088 288859.875 153.041656 4018211.5 154.049484 3221669.75 155.052979 6215929.5 156.05426 7303191.0 156.077286 45181.113281 156.080093 30480.244141 166.049759 193949.34375 170.043839 30134.619141 204.101395 1360552.5 222.111786 4492595.0 232.097214 27770.751953 250.10614 179424.53125 250.143173 86811.078125 268.117401 1360434.125 268.151825 78244.953125 268.179688 1811983.25 END IONS BEGIN IONS TITLE=CCMSLIB00016622210 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Ketoisocaproic-acid_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-7(2)5-10(13(18)19)14-9-6-8(12(16)17)3-4-11(9)15/h3-4,6-7,10,14-15H,5H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=MKNSWNMPOHZPCU-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:1063 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622210 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622210 SCANS=103 55.054779 4976.972168 55.057091 1619.05957 73.915367 1874.824463 83.049362 5393.850098 87.328979 2178.793457 92.553169 3563.695312 101.059914 43892.539062 149.047699 2082.383789 150.054581 30390.482422 166.049637 4255.375488 167.057297 19953.642578 168.051117 3821.099854 168.064941 52152.652344 206.080582 9294.530273 232.095673 17815.666016 250.080078 3093.016846 250.106491 86129.28125 268.116974 211218.578125 END IONS BEGIN IONS TITLE=CCMSLIB00016622211 PEPMASS=268.117 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Ketoisocaproic-acid_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)CC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C13H17NO5/c1-7(2)5-10(13(18)19)14-9-6-8(12(16)17)3-4-11(9)15/h3-4,6-7,10,14-15H,5H2,1-2H3,(H,16,17)(H,18,19) INCHIAUX=MKNSWNMPOHZPCU-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:1215 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622211 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622211 SCANS=104 54.48703 1413.041992 92.55014 4611.250488 94.673668 1976.814453 112.502647 2018.326904 124.664368 2022.260864 147.073364 2321.580811 156.829163 2326.612793 163.062332 27511.816406 181.072815 427606.59375 182.079681 3931.370361 194.080597 7779.764648 204.101791 5936.118652 210.213562 2333.84082 222.111511 18630.669922 232.096161 3620.808105 250.107056 18262.998047 250.477859 2241.913574 268.117188 97539.648438 268.151886 5977.081543 END IONS BEGIN IONS TITLE=CCMSLIB00016622212 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=GNPS-ALKYLAMINES-LIBRARY NAME=aplha-Ketobutyric-acid_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C11H13NO5/c1-2-7(11(16)17)12-8-5-6(10(14)15)3-4-9(8)13/h3-5,7,12-13H,2H2,1H3,(H,14,15)(H,16,17) INCHIAUX=DLWRSSRGQCUNSW-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:1303 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622212 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622212 SCANS=105 64.913208 360603.875 69.96711 343915.03125 70.238373 316679.8125 87.487038 316095.1875 92.55024 363947.375 95.202888 380067.125 110.05986 411481.125 120.080849 416862.15625 130.190872 399488.84375 135.031143 9521795.0 136.038788 1215265.625 148.075516 406364.65625 148.979095 336755.125 151.335236 383446.625 152.938461 331750.84375 153.041611 77008952.0 154.04982 699402.0625 176.070099 32929272.0 194.080719 103401928.0 222.075394 4676232.5 240.085754 24704204.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622213 PEPMASS=224.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Pentanone_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCC(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C12H17NO3/c1-3-4-8(2)13-10-7-9(12(15)16)5-6-11(10)14/h5-8,13-14H,3-4H2,1-2H3,(H,15,16) INCHIAUX=PPNZWTCUFPQOKA-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:1501 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622213 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622213 SCANS=106 56.093578 58718.109375 57.38644 63588.277344 60.659752 62788.4375 71.086113 1417717.625 74.327118 70649.335938 92.552887 149881.859375 108.044441 201218.203125 110.06002 1060062.75 123.402672 80734.210938 135.031158 268262.5 136.038971 9973322.0 137.399353 88314.585938 153.041565 1673590.625 154.049438 26073244.0 161.096085 98009.273438 181.069336 77870.273438 206.116974 4551563.5 206.136948 160242.375 224.12735 15138825.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622214 PEPMASS=252.159 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Heptanone_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCC(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C14H21NO3/c1-3-4-5-6-10(2)15-12-9-11(14(17)18)7-8-13(12)16/h7-10,15-16H,3-6H2,1-2H3,(H,17,18) INCHIAUX=YSVKNVVRQGHPME-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:2289 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622214 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622214 SCANS=107 50.731602 151955.609375 56.08757 147222.65625 57.068119 258449.6875 57.07066 3551423.25 67.756638 115576.554688 79.9711 131959.296875 92.55072 592691.875 108.044548 448586.84375 110.06012 1958458.375 135.03096 859873.1875 136.038986 18357624.0 153.030014 288433.28125 153.041565 3864163.5 154.049469 30464134.0 198.869781 149617.375 201.038925 148726.6875 234.148148 12565301.0 235.460678 153117.046875 252.1586 41094768.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622215 PEPMASS=318.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=p-Hydroxyphenylpyruvate_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC(Cc2ccc(O)cc2)C(=O)O)c1 INCHI=InChI=1S/C16H15NO6/c18-11-4-1-9(2-5-11)7-13(16(22)23)17-12-8-10(15(20)21)3-6-14(12)19/h1-6,8,13,17-19H,7H2,(H,20,21)(H,22,23) INCHIAUX=AKILKTJQNOXXGU-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:1714 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622215 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622215 SCANS=108 50.8102 6694.672363 57.538509 7951.151855 61.255131 6091.519043 64.004128 8344.269531 75.688744 6486.547852 77.038887 7947.047363 91.054482 20819.371094 92.553177 25925.185547 93.070107 12529.020508 95.049316 78838.28125 101.061096 7923.616211 103.054413 21064.511719 107.049377 34313.355469 119.049057 748092.6875 121.064911 55390.835938 123.043953 1700057.75 132.043945 11699.298828 135.031281 23584.722656 136.038895 37147.109375 137.059448 32783.660156 147.043655 1323205.5 152.033325 44394.132812 153.04158 473694.84375 153.054413 12447.089844 154.049759 22591.503906 164.034348 15580.303711 165.054184 3786278.5 165.082733 20746.705078 166.049362 10519.511719 178.049286 11484.623047 190.633179 8056.583008 210.040009 17633.671875 212.955673 8135.08252 226.084534 10079.385742 227.070633 8327.050781 248.21376 8203.43457 254.053513 13607.333008 254.080276 307046.3125 272.090698 939226.1875 300.08316 41821.523438 318.056885 13657.115234 318.095886 683665.5 318.133606 18498.085938 END IONS BEGIN IONS TITLE=CCMSLIB00016622216 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cyclopentanone_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC2CCCC2)c1 INCHI=InChI=1S/C12H15NO3/c14-11-6-5-8(12(15)16)7-10(11)13-9-3-1-2-4-9/h5-7,9,13-14H,1-4H2,(H,15,16) INCHIAUX=QWBWIWVBMRYQAV-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:1374 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622216 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622216 SCANS=109 66.649139 58039.0 67.248558 47783.433594 69.070511 1994890.875 70.45826 58186.316406 77.042557 49803.367188 89.855438 61310.574219 92.549873 252181.125 108.044281 130033.914062 110.060188 689262.125 129.899094 65292.804688 136.038971 9139279.0 153.041199 85684.492188 154.023773 196297.765625 154.049454 35990652.0 154.075928 273679.03125 204.100296 476951.46875 208.948303 70854.4375 222.111694 10012324.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622217 PEPMASS=294.205 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Decanone_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCC(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C17H27NO3/c1-3-4-5-6-7-8-9-13(2)18-15-12-14(17(20)21)10-11-16(15)19/h10-13,18-19H,3-9H2,1-2H3,(H,20,21) INCHIAUX=ITJHGCCDHDNKCF-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:2493 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622217 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622217 SCANS=110 57.070629 2421898.25 61.856918 181558.1875 69.424461 199025.78125 71.086113 2376014.0 81.557617 208173.484375 85.101593 3554803.0 92.549156 1353482.5 92.555481 434802.75 99.396133 231428.53125 101.500443 220008.71875 104.67382 219139.46875 108.044449 323396.25 110.059967 2499673.0 136.038956 26471108.0 154.049423 79026192.0 209.533142 271645.84375 225.92926 235562.703125 247.467453 312911.0625 276.193085 406190.875 294.170349 468817.1875 294.205231 18681434.0 294.238922 456346.21875 308.939209 223405.84375 END IONS BEGIN IONS TITLE=CCMSLIB00016622218 PEPMASS=341.112 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=GNPS-ALKYLAMINES-LIBRARY NAME=Indole-3-pyruvic-acid_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC(Cc2c[nH]c3ccccc23)C(=O)O)c1 INCHI=InChI=1S/C18H16N2O5/c21-16-6-5-10(17(22)23)7-14(16)20-15(18(24)25)8-11-9-19-13-4-2-1-3-12(11)13/h1-7,9,15,19-21H,8H2,(H,22,23)(H,24,25) INCHIAUX=UPOQYPCTVLQIMA-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:2333 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622218 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622218 SCANS=111 51.155899 5768.054199 58.13456 7220.459473 61.7645 7222.583984 64.434669 6193.309082 64.481827 6263.032227 91.05455 23123.080078 92.550423 30420.660156 115.054626 9657.943359 117.056808 11996.958984 117.070343 9385.282227 118.065163 91728.1875 119.08519 9037.416992 130.064941 13557.385742 132.080521 1567340.875 142.064682 24298.962891 143.072128 10902.070312 144.043884 17324.806641 144.068756 9314.34082 144.080383 250473.25 146.023163 9539.197266 146.059631 1440458.875 156.080154 14131.022461 160.07547 10263.825195 164.033737 363129.3125 164.044571 6371.793945 165.227036 7859.072754 170.059525 78830.601562 178.624405 9184.1875 188.070114 3151992.0 188.105072 26523.275391 189.073212 9318.978516 191.595642 7798.389648 210.039047 217476.75 224.117676 250204.15625 249.536819 6944.335449 254.115829 35882.582031 255.119446 117518.851562 272.128235 52933.46875 273.130493 170910.203125 295.104126 12752.279297 341.112701 38369.019531 341.195709 198119.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016622219 PEPMASS=226.07 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=GNPS-ALKYLAMINES-LIBRARY NAME=pyruvate_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C10H11NO5/c1-5(9(13)14)11-7-4-6(10(15)16)2-3-8(7)12/h2-5,11-12H,1H3,(H,13,14)(H,15,16) INCHIAUX=KQJOWRJTMHNKMU-UHFFFAOYSA-N PUBMED=5-ASA-E1to12.mzML:scan:911 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622219 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622219 SCANS=112 54.073311 121550.882812 61.324341 108759.882812 67.359093 114603.1875 79.042221 139909.140625 85.233482 122789.585938 92.552063 205366.84375 106.065117 244958.59375 120.741943 146459.671875 134.059814 452118.5 135.031158 5316192.0 136.038773 338089.25 152.034088 150527.5 153.041687 54395960.0 154.049866 291992.34375 155.1418 157738.5 162.054504 10243375.0 166.050201 169278.75 180.065063 44154064.0 190.049759 242302.140625 208.060059 3050187.25 226.070358 13605361.0 226.092911 309218.875 226.106598 398320.59375 END IONS BEGIN IONS TITLE=CCMSLIB00016622220 PEPMASS=236.127 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cyclohexanone_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC2CCCCC2)c1 INCHI=InChI=1S/C13H17NO3/c15-12-7-6-9(13(16)17)8-11(12)14-10-4-2-1-3-5-10/h6-8,10,14-15H,1-5H2,(H,16,17) INCHIAUX=OZBNOOIVFHATNL-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:1492 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622220 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622220 SCANS=113 53.003281 14749.789062 53.03957 21737.046875 55.055019 815063.0 55.057739 26929.501953 55.05904 14634.955078 59.03104 29975.878906 63.02393 20149.787109 68.234573 10661.374023 80.050041 32567.957031 83.085983 4954062.0 83.09613 31437.357422 92.050034 39166.636719 92.55188 76158.445312 107.035652 13614.277344 108.044312 152881.375 110.060097 1013070.0625 136.011276 28358.535156 136.017349 63302.230469 136.022018 49829.746094 136.038986 9013387.0 136.060425 66311.796875 153.042358 21053.818359 154.000534 42866.441406 154.015778 91226.59375 154.023407 252593.984375 154.028748 230560.078125 154.049469 36243816.0 154.069885 167919.15625 154.075699 239343.796875 154.083191 74995.976562 154.090515 45389.277344 156.300156 16828.324219 159.155731 14778.177734 168.065353 22922.033203 172.058685 15791.447266 181.374756 15662.015625 193.069778 22268.900391 200.10672 76622.023438 218.116333 247926.34375 236.034637 17371.251953 236.101456 43229.875 236.127274 12508891.0 236.177338 71964.09375 END IONS BEGIN IONS TITLE=CCMSLIB00016622221 PEPMASS=244.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=Benzaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NCc2ccccc2)c1 INCHI=InChI=1S/C14H13NO3/c16-13-7-6-11(14(17)18)8-12(13)15-9-10-4-2-1-3-5-10/h1-8,15-16H,9H2,(H,17,18) INCHIAUX=BOSLDNFRBNEJFG-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:1672 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622221 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622221 SCANS=114 52.506161 149458.234375 52.62009 135496.0625 91.054588 54122688.0 92.54792 164042.046875 92.553307 438895.875 136.038834 1076752.625 153.041641 1447544.375 166.049667 428319.53125 198.08905 167621.53125 226.085632 1254459.125 244.095184 3835802.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622222 PEPMASS=270.06 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=GNPS-ALKYLAMINES-LIBRARY NAME=Oxaloacetic acid_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C11H11NO7/c13-8-2-1-5(10(16)17)3-6(8)12-7(11(18)19)4-9(14)15/h1-3,7,12-13H,4H2,(H,14,15)(H,16,17)(H,18,19) INCHIAUX=PHFUPFUHIZAQMB-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:1001 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622222 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622222 SCANS=115 60.23558 7797.599121 92.552193 12602.5625 108.268379 9725.484375 109.502373 10457.989258 117.054581 17072.867188 134.059708 92291.710938 135.031082 205197.703125 146.023315 36402.527344 153.041626 2849036.0 160.038742 63060.847656 162.054337 32228.833984 164.033722 2265821.25 176.070053 28161.302734 178.049255 188550.25 180.065247 44519.648438 182.045349 11681.130859 188.034195 66607.601562 192.028503 12713.636719 194.080566 30650.630859 198.013748 26721.369141 206.04422 486761.46875 210.039093 2516625.5 211.083191 14776.142578 212.08989 15515.197266 224.054642 1465359.25 230.291306 10200.470703 234.039169 112696.710938 234.112061 25984.5625 247.04715 12835.640625 252.022995 21184.671875 252.049377 588101.3125 252.08017 11747.685547 252.087952 17175.001953 252.122345 36385.921875 270.059906 1168765.25 270.085052 15197.577148 270.092773 21488.466797 270.102142 16394.185547 270.132233 129876.40625 END IONS BEGIN IONS TITLE=CCMSLIB00016622223 PEPMASS=302.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylpyruvate_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC(Cc2ccccc2)C(=O)O)c1 INCHI=InChI=1S/C16H15NO5/c18-14-7-6-11(15(19)20)9-12(14)17-13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13,17-18H,8H2,(H,19,20)(H,21,22) INCHIAUX=JWKUAPQYUXBXDR-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:1923 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622223 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622223 SCANS=116 59.937309 2226.539307 60.63245 2280.104736 63.172272 2243.210449 63.78471 2350.510742 65.039253 2691.561035 71.292641 2517.425537 91.049652 3657.94751 91.054573 38315.089844 92.049721 2779.961426 92.552071 8413.535156 95.549896 2901.442383 103.054527 14286.813477 107.048981 8211.266602 120.044083 7704.260254 131.048889 33679.9375 136.0392 3370.425293 137.059174 4772.72998 148.027008 6774.637207 148.03891 160171.265625 149.058929 8612.879883 154.048798 3553.478516 166.011795 7407.908203 166.020447 18380.515625 166.026031 14549.445312 166.049454 2765998.5 166.072693 16570.912109 166.078781 20549.107422 166.086685 6404.082031 167.052689 5397.087891 192.064835 3130.178223 193.072632 6375.002441 194.078979 3333.861084 206.587418 2894.659668 210.075317 9296.967773 210.092636 3117.124268 211.083344 88359.578125 211.130524 10937.957031 238.085983 6827.185059 248.406143 3011.941895 266.116852 8092.752441 284.091125 29297.917969 284.126801 15096.866211 302.074066 3188.994385 302.101715 263983.84375 302.137482 33080.53125 302.210663 3210.898438 END IONS BEGIN IONS TITLE=CCMSLIB00016622224 PEPMASS=302.101 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=GNPS-ALKYLAMINES-LIBRARY NAME=Phenylpyruvate_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC(Cc2ccccc2)C(=O)O)c1 INCHI=InChI=1S/C16H15NO5/c18-14-7-6-11(15(19)20)9-12(14)17-13(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,13,17-18H,8H2,(H,19,20)(H,21,22) INCHIAUX=JWKUAPQYUXBXDR-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:2437 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622224 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622224 SCANS=117 58.923611 5658.069336 66.11953 5361.186523 76.45726 5179.71582 91.054626 447266.5625 92.057953 141750.3125 92.553513 26160.601562 93.06134 41147.316406 95.333763 5903.586914 103.054451 122858.953125 105.070084 13776.444336 106.073677 6384.884766 107.049332 79255.015625 114.690933 5963.38916 131.048981 266100.0 133.100861 211426.4375 134.104263 162652.46875 135.030991 78017.976562 135.10759 90866.734375 135.117081 8300.149414 136.039078 47916.5 138.071182 12323.089844 139.075882 8387.581055 149.05928 71873.398438 150.214722 5803.908691 152.03363 33491.535156 153.041702 1090556.125 154.049927 41903.042969 154.067154 6863.525879 164.033859 52997.042969 164.050415 17780.119141 165.038986 8024.623535 165.05452 22475.263672 166.048813 86528.070312 167.053894 9111.639648 168.05571 15309.037109 180.065109 38107.78125 189.743515 6135.220215 210.038971 63165.191406 210.090866 29632.990234 211.046066 34383.25 212.105438 8699.722656 222.098892 10501.922852 224.054153 12781.34082 226.085342 9904.634766 227.089508 11897.99707 228.091782 76094.554688 234.242493 6117.419434 237.119278 12115.429688 238.060638 15924.791016 238.085464 493867.71875 239.124634 25049.394531 240.109375 37617.175781 246.101624 40509.53125 256.096008 1515442.875 258.078979 7432.224609 258.11911 58834.539062 266.081329 42619.5 267.120331 47510.171875 268.103973 13690.570312 284.091064 113692.960938 284.123688 7555.210449 284.160217 7076.525391 285.129913 171487.21875 302.07428 10283.420898 302.101166 631036.8125 307.899963 7349.836426 END IONS BEGIN IONS TITLE=CCMSLIB00016622225 PEPMASS=332.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=galacturonic acid_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)c1 INCHI=InChI=1S/C13H17NO9/c15-7-2-1-5(12(20)21)3-6(7)14-4-8(16)9(17)10(18)11(19)13(22)23/h1-3,8-11,14-19H,4H2,(H,20,21)(H,22,23)/t8-,9+,10+,11-/m0/s1 INCHIAUX=FXOJFTLINGBKIE-ZDCRXTMVSA-N PUBMED=5-ASA-F1to12.mzML:scan:339 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622225 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622225 SCANS=118 53.70322 42742.8125 61.028931 47933.171875 67.603508 43268.601562 73.02903 52664.585938 85.028778 101795.328125 92.553421 189180.875 97.0289 83939.265625 110.060516 76002.15625 115.039062 207662.171875 120.0448 56834.257812 122.060066 168434.96875 125.02327 430414.21875 133.049088 463930.5625 134.060364 54553.039062 136.038956 732761.875 146.022858 50390.359375 148.038925 892142.125 152.034256 68578.257812 153.041489 334793.40625 154.049545 1113494.375 160.039001 102738.3125 162.05452 335471.3125 163.626205 53177.152344 166.03476 98546.203125 166.039093 86241.375 166.049484 4978475.0 172.039413 58252.660156 178.049088 121631.070312 180.065308 463360.1875 186.054184 137792.703125 188.070801 83522.085938 190.049835 265301.0625 196.059982 184221.046875 203.057388 172390.25 204.065384 122541.976562 206.043488 69201.703125 208.059402 136566.640625 214.049393 194477.375 216.065109 60836.8125 220.060196 66776.773438 220.738708 54720.363281 221.067169 477774.3125 222.07579 121553.640625 228.089737 49598.660156 232.058807 248635.890625 234.07547 212335.609375 238.072693 108475.328125 242.044235 114549.507812 250.070404 832111.8125 252.085602 235676.953125 260.054047 242999.390625 268.08078 764923.75 278.065674 393777.84375 286.091156 233863.0625 296.041443 107753.46875 296.0755 2890413.25 310.623596 53768.382812 314.085876 10340263.0 332.096283 10654642.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622226 PEPMASS=228.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dihydroxyacetone_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(Nc1cc(C(=O)O)ccc1O)C(O)O INCHI=InChI=1S/C10H13NO5/c1-5(9(13)14)11-7-4-6(10(15)16)2-3-8(7)12/h2-5,9,11-14H,1H3,(H,15,16) INCHIAUX=UELHJNRQFWZAMO-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:338 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622226 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622226 SCANS=119 53.441978 200064.609375 62.34016 178788.546875 70.278038 235593.328125 92.550903 950355.9375 110.060638 370379.1875 118.065033 312195.3125 120.044701 317369.90625 134.059494 485386.28125 135.031372 473381.59375 136.038879 3241165.25 146.023651 843536.125 146.059647 1808695.25 148.027252 261460.171875 148.03894 6707087.5 148.075745 1116481.125 152.033859 3027249.5 153.041595 3106390.75 154.049438 2841296.25 157.747116 233412.671875 162.054504 3787502.5 164.033752 1833892.5 164.070053 1936887.125 166.049454 46393952.0 166.080261 352340.65625 166.085083 343214.125 166.104523 281392.25 172.616669 236885.578125 174.054535 17680324.0 177.299988 235270.953125 180.065002 4238941.5 192.065002 55478028.0 197.20256 252435.984375 210.075485 48956300.0 228.085846 40768956.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622227 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=GNPS-ALKYLAMINES-LIBRARY NAME=alpha-Ketoisovaleric-acid_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)C(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C12H15NO5/c1-6(2)10(12(17)18)13-8-5-7(11(15)16)3-4-9(8)14/h3-6,10,13-14H,1-2H3,(H,15,16)(H,17,18) INCHIAUX=VLOWHUWFOMFDAW-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:1885 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622227 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622227 SCANS=120 52.02322 7638.932617 52.02533 2720.303711 54.660961 2365.216553 79.042007 3570.429443 81.574333 2740.339844 92.549477 4739.188965 92.554138 4560.869141 101.059761 4275.763672 105.069839 2894.700928 107.036926 2776.192139 110.060188 3208.15625 134.096481 3226.592529 135.020889 4948.831543 135.031097 79410.976562 135.983383 2689.687988 136.039017 22914.220703 140.181641 2610.495361 152.024445 2645.208496 152.034149 30547.542969 153.015778 11358.150391 153.02121 6284.563965 153.041641 1665972.125 153.067184 12951.505859 154.049545 32856.285156 162.091339 14898.351562 164.106964 5746.65332 180.064941 3650.770264 181.073685 3272.991699 190.08577 710475.125 192.045746 6503.320801 208.054977 24588.726562 208.064545 14673.912109 208.096252 3558876.25 208.137146 23258.208984 209.100464 7536.616211 211.042206 5824.293945 218.079681 3650.014648 236.067215 6429.953125 236.090927 105598.453125 254.10141 891041.3125 254.144318 7063.107422 254.188568 4622.953613 254.210236 3676.293213 END IONS BEGIN IONS TITLE=CCMSLIB00016622228 PEPMASS=284.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-oxoglutaric-acid_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C12H13NO7/c14-9-3-1-6(11(17)18)5-8(9)13-7(12(19)20)2-4-10(15)16/h1,3,5,7,13-14H,2,4H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=GVMLBANHPRMKJM-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:1180 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622228 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622228 SCANS=121 50.35656 63745.453125 51.16349 65511.832031 51.316872 65945.960938 51.44614 65332.976562 52.518021 75772.140625 54.538921 66642.835938 74.335251 81895.476562 77.402206 76854.21875 85.023666 99795.59375 85.028816 2132349.75 88.881699 84849.53125 92.550941 250537.046875 103.039307 170320.765625 110.060066 290039.1875 114.571037 93242.84375 125.048126 85393.804688 131.033676 1116078.25 135.020905 211878.328125 135.031158 3595964.25 136.038971 1893011.875 146.060104 186147.25 152.034515 87645.328125 153.041641 34889720.0 153.067139 270980.8125 154.049484 4055431.5 154.059708 65499.496094 174.054306 806194.875 176.033737 1033028.0 176.069794 508351.96875 178.049133 320523.625 187.86351 82411.421875 192.064957 785247.3125 202.049316 7696213.0 202.068787 151846.234375 206.044357 173036.34375 213.459274 80418.117188 220.059784 18037920.0 222.074951 574259.625 230.044403 93982.242188 238.070251 28368372.0 239.074234 123903.90625 248.054489 25253200.0 255.208206 100189.234375 266.065063 26723418.0 266.086945 463085.78125 266.09549 382631.25 284.075439 25704748.0 300.397827 101257.71875 END IONS BEGIN IONS TITLE=CCMSLIB00016622229 PEPMASS=284.076 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-oxoglutaric-acid_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C12H13NO7/c14-9-3-1-6(11(17)18)5-8(9)13-7(12(19)20)2-4-10(15)16/h1,3,5,7,13-14H,2,4H2,(H,15,16)(H,17,18)(H,19,20) INCHIAUX=GVMLBANHPRMKJM-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:1419 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622229 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622229 SCANS=122 60.034538 15729.500977 62.644581 17892.378906 84.494347 18179.705078 85.028793 158880.75 86.455437 17712.8125 92.547752 25051.824219 92.552887 40961.183594 128.756104 19179.408203 131.033401 93882.578125 134.059219 23970.617188 135.031143 364812.75 136.038681 241080.046875 153.041656 3883583.25 154.049515 425050.71875 159.555252 20492.117188 160.039108 23512.34375 164.033661 403053.5 174.054321 93588.335938 176.034088 101234.34375 176.070175 63195.144531 178.048965 104356.6875 192.065491 100198.59375 202.030411 29269.285156 202.049362 842402.0625 204.513535 19664.853516 206.044678 43456.007812 210.039124 418094.5 220.059814 1922453.5 222.076813 46398.132812 224.054993 27649.326172 230.044983 25480.085938 238.070312 3467931.0 239.076202 20979.837891 248.05455 2587956.5 266.065094 2758495.75 266.105957 31672.335938 284.075562 2968516.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622230 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=GNPS-ALKYLAMINES-LIBRARY NAME=Acetoacetate_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(=O)O)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H13NO5/c1-6(4-10(14)15)12-8-5-7(11(16)17)2-3-9(8)13/h2-3,5-6,12-13H,4H2,1H3,(H,14,15)(H,16,17) INCHIAUX=PHKQCTWDPXPBNI-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:929 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622230 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622230 SCANS=123 50.489399 18252.859375 56.04467 20059.171875 61.39185 18905.775391 63.955879 21833.820312 72.408073 20655.015625 75.745781 19870.605469 87.039452 35282.628906 87.044449 481576.53125 87.049606 16484.40625 92.551361 26366.402344 107.153526 21516.634766 135.031235 65759.101562 136.038925 421782.25 142.206024 25506.039062 153.041565 463509.96875 154.049545 633458.3125 162.054489 1817940.75 176.070221 50933.839844 180.031906 82840.21875 180.064972 12088587.0 180.097687 89389.390625 180.10701 33926.703125 204.064896 269326.96875 207.547852 24404.228516 214.866257 26148.789062 215.899246 23569.542969 222.075348 1586340.5 222.097458 52321.628906 222.107712 29583.882812 231.512909 22879.164062 240.085754 3576223.75 248.703888 24850.382812 END IONS BEGIN IONS TITLE=CCMSLIB00016622231 PEPMASS=314.086 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Hydroxy-4-methyl-2-oxoglutaric-acid_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)(CC(Nc1cc(C(=O)O)ccc1O)C(=O)O)C(=O)O INCHI=InChI=1S/C13H15NO8/c1-13(22,12(20)21)5-8(11(18)19)14-7-4-6(10(16)17)2-3-9(7)15/h2-4,8,14-15,22H,5H2,1H3,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=AXBJHUBKBQKFBI-UHFFFAOYSA-N PUBMED=5-ASA-F1to12.mzML:scan:473 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622231 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622231 SCANS=124 55.66787 4881.512695 55.92588 4219.088867 61.820591 4576.84668 70.261032 5080.499023 71.013069 8009.289062 78.520828 9098.075195 81.033928 16013.09668 92.553162 18762.96875 103.709541 5100.123047 108.044762 6781.055176 115.039169 6519.491211 120.043793 24690.898438 122.059914 50664.351562 123.445793 5150.567383 134.05983 16897.697266 135.031418 11649.630859 136.038589 23573.052734 140.22403 5017.536621 146.059464 9178.633789 148.038956 139702.890625 149.643173 5569.788086 152.034042 14850.874023 153.041687 110646.625 154.04953 19530.121094 160.038849 19924.833984 162.054428 37664.050781 164.034622 17768.75 166.0495 1076639.5 167.052628 14524.12207 172.038452 14934.891602 174.054764 10972.614258 176.07048 9388.584961 178.04953 23717.070312 180.064743 39511.652344 186.054977 30914.369141 188.069489 7194.173828 190.049271 49370.695312 192.028625 7236.82666 192.064896 8791.408203 193.115662 5815.539062 196.06012 9692.876953 198.055573 9308.618164 202.04924 7535.47998 203.057449 14553.478516 204.064621 23727.582031 206.044479 22587.402344 208.060089 54053.160156 214.050095 37020.855469 220.059921 7467.190918 221.067215 10484.318359 222.075699 38385.75 232.059723 73643.085938 234.074539 8452.963867 240.0867 6426.358887 242.043594 11471.490234 250.07016 132955.109375 252.085312 8732.052734 260.053833 25582.117188 268.08078 132018.765625 278.06543 72658.351562 286.092377 25533.412109 296.075623 215129.78125 296.100586 6360.752441 313.989075 8222.366211 314.011261 16386.941406 314.085938 2745611.75 END IONS BEGIN IONS TITLE=CCMSLIB00016622232 PEPMASS=288.107 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=GNPS-ALKYLAMINES-LIBRARY NAME=ribose_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC[C@H](O)[C@H](O)[C@H](O)CO)c1 INCHI=InChI=1S/C12H17NO7/c14-5-10(17)11(18)9(16)4-13-7-3-6(12(19)20)1-2-8(7)15/h1-3,9-11,13-18H,4-5H2,(H,19,20)/t9-,10+,11-/m0/s1 INCHIAUX=KFOMDVAKSUKUHL-AXFHLTTASA-N PUBMED=ASA-ribose-pyruvate.mzML:scan:300 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622232 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622232 SCANS=125 52.89933 1728.774536 55.75222 2048.16626 57.034229 4622.597656 60.351952 1918.728394 61.0294 3749.912109 69.034317 13943.085938 71.049744 2386.735596 71.982597 3268.436279 72.026039 3052.529297 73.029152 7189.194336 75.398216 2051.907715 81.033943 3237.22168 86.015266 2885.787598 91.039612 3402.503662 99.044357 21096.701172 110.06041 2656.031494 117.054604 5348.830566 132.044357 2320.62793 134.059967 6468.439453 135.031464 4541.908203 136.039154 47348.371094 148.039032 31641.167969 148.07515 3286.973633 152.034088 4686.534668 153.041565 17006.59375 154.037079 5563.442383 154.049622 101755.5625 154.059494 1598.543823 160.039261 4965.739258 162.054642 34411.578125 166.049606 337846.375 172.07605 2870.192383 174.05481 10601.338867 178.049896 18240.769531 180.065231 66136.28125 180.080627 2003.354736 183.508194 2763.378662 186.055054 8840.219727 188.071243 5821.806641 190.049332 5106.623047 192.065079 15705.391602 196.060074 30395.642578 204.065109 7674.794434 216.064713 17577.392578 224.091553 5549.451172 234.075531 49188.519531 242.10173 4383.789062 252.085953 271484.34375 270.096527 518772.46875 288.106995 1343639.625 END IONS BEGIN IONS TITLE=CCMSLIB00016622233 PEPMASS=434.361 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=GNPS-ALKYLAMINES-LIBRARY NAME=Icosanal_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCCCCCCCCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C27H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-25-23-24(27(30)31)20-21-26(25)29/h20-21,23,28-29H,2-19,22H2,1H3,(H,30,31) INCHIAUX=DPZUQPAEUZBLSH-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:3379 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622233 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622233 SCANS=126 51.239929 3660.600586 55.257172 3737.206543 57.06852 3314.123779 57.070629 40580.726562 59.065491 3888.165771 63.166538 3840.104492 65.086693 4485.083008 70.723297 5360.979004 71.086113 50926.019531 74.574127 4017.099609 85.101753 37570.613281 92.04966 4673.115234 92.549057 8125.824707 92.554718 10052.398438 108.044434 28302.511719 108.588753 10271.387695 110.060173 72825.851562 122.059868 11773.953125 126.055496 5076.896973 135.031265 9791.725586 136.028152 10361.054688 136.038971 515961.03125 150.054962 22938.152344 153.041458 88671.101562 153.052948 8753.442383 154.049454 503257.125 166.049759 14886.123047 189.539688 5020.368652 213.877838 4882.950195 277.325165 4595.980957 309.305969 5389.787598 416.350281 194012.25 416.406769 6320.960449 434.361267 1961303.125 435.361938 8792.8125 END IONS BEGIN IONS TITLE=CCMSLIB00016622234 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alpha-hexylcinnamaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C22H27NO3/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)16-23-20-15-19(22(25)26)12-13-21(20)24/h5,7-10,12-15,23-24H,2-4,6,11,16H2,1H3,(H,25,26) INCHIAUX=VQDZLAJQHZVXCS-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:2702 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622234 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622234 SCANS=127 58.743931 327077.5 59.13913 331953.875 73.80941 374782.34375 74.621651 438877.9375 76.283096 379982.59375 91.054573 1607172.25 92.549507 1508412.25 105.070236 779090.0625 115.054222 547048.6875 117.052788 625441.5625 117.069862 98713624.0 118.072701 690926.1875 131.085251 38292048.0 145.1008 3520051.25 201.163254 20650442.0 251.090866 419670.5625 269.101654 521892.625 269.702026 473316.125 END IONS BEGIN IONS TITLE=CCMSLIB00016622235 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alpha-hexylcinnamaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C22H27NO3/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)16-23-20-15-19(22(25)26)12-13-21(20)24/h5,7-10,12-15,23-24H,2-4,6,11,16H2,1H3,(H,25,26) INCHIAUX=VQDZLAJQHZVXCS-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:2786 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622235 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622235 SCANS=128 64.088829 7732.305176 91.054543 33240.554688 92.548073 11626.817383 92.5532 30732.724609 105.07 24878.291016 115.054733 17006.347656 117.069878 2065099.5 123.117233 10354.470703 130.893738 9110.429688 131.077042 12716.552734 131.085236 846785.125 137.526871 10112.095703 145.101089 63867.988281 154.048767 13054.813477 159.117111 13254.407227 162.237045 10325.766602 169.122498 19324.011719 189.278259 10071.382812 201.147644 8897.041992 201.163223 561386.5 204.301407 10002.616211 211.492188 10886.994141 215.430176 10050.469727 229.896835 9898.692383 251.089859 10779.697266 336.188141 11378.973633 354.199249 32509.058594 354.411041 10162.098633 END IONS BEGIN IONS TITLE=CCMSLIB00016622236 PEPMASS=376.189 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=GNPS-ALKYLAMINES-LIBRARY NAME=Alpha-hexylcinnamaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCC(=Cc1ccccc1)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C22H27NO3/c1-2-3-4-6-11-18(14-17-9-7-5-8-10-17)16-23-20-15-19(22(25)26)12-13-21(20)24/h5,7-10,12-15,23-24H,2-4,6,11,16H2,1H3,(H,25,26) INCHIAUX=VQDZLAJQHZVXCS-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:2730 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622236 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622236 SCANS=129 74.414223 8074.335938 82.460327 7482.862305 91.054543 165165.9375 91.060066 9006.623047 92.550056 7408.384277 93.070137 33249.734375 93.894699 6254.539062 105.069992 1010465.4375 115.05378 9998.530273 117.069794 36421.640625 118.077293 35506.328125 128.596481 7110.701172 131.085159 105157.726562 133.079926 94944.171875 133.084625 101034.75 133.100876 15500294.0 133.11763 65352.398438 133.122101 94522.226562 133.140076 12508.574219 134.103973 86661.359375 134.43927 7879.026855 166.049469 26293.832031 174.0159 40655.140625 175.019974 21427.191406 196.075607 12025.388672 223.147629 9309.914062 224.069595 148873.21875 225.077438 21005.041016 242.080246 556442.0625 243.088394 84283.226562 256.0961 14186.374023 265.164581 11014.900391 266.116882 20364.046875 267.124481 31760.884766 284.127167 42593.773438 285.134705 234112.21875 285.164642 14930.873047 330.181183 9990.085938 358.177673 35756.242188 376.137054 19448.291016 376.187744 551325.8125 376.319397 13176.052734 END IONS BEGIN IONS TITLE=CCMSLIB00016622237 PEPMASS=212.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Hydroxypropanal_5-ASA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-6(12)5-11-8-4-7(10(14)15)2-3-9(8)13/h2-4,6,11-13H,5H2,1H3,(H,14,15) INCHIAUX=GBVPIPXCEVBBIE-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622237 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622237 SCANS=130 53.02198 17735.982422 59.049728 34509.167969 61.293251 22328.392578 71.599487 27549.544922 72.184486 26199.652344 75.00396 18987.091797 92.550827 46894.019531 93.069801 27706.052734 103.047241 24367.341797 103.054092 43998.101562 105.070007 47745.3125 108.044861 23196.957031 109.370293 21244.748047 110.059914 44670.710938 119.048981 21143.763672 120.044693 24162.910156 120.080673 364741.15625 128.671219 23887.345703 132.080475 65230.105469 135.031647 27347.316406 136.03894 354131.1875 139.655243 22121.011719 147.043991 56864.238281 148.075287 580107.25 150.090866 157740.734375 152.033524 165622.921875 153.041595 283946.28125 154.04953 662221.9375 154.115814 24799.027344 158.059677 57086.011719 159.042877 49294.308594 166.050003 49484.195312 167.052948 145136.875 176.038345 82326.0 176.045639 59033.027344 176.070175 12979497.0 176.1017 78606.296875 179.059204 23514.162109 194.033386 42096.1875 194.044327 105494.265625 194.080765 15384157.0 194.110153 68315.648438 194.117813 109750.890625 196.086578 23843.029297 211.188065 20585.738281 212.091141 7176322.0 216.850174 20542.029297 230.117752 29485.552734 END IONS BEGIN IONS TITLE=CCMSLIB00016622238 PEPMASS=212.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Hydroxypropanal_5-ASA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(O)CNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-6(12)5-11-8-4-7(10(14)15)2-3-9(8)13/h2-4,6,11-13H,5H2,1H3,(H,14,15) INCHIAUX=GBVPIPXCEVBBIE-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622238 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622238 SCANS=131 50.941349 136695.234375 53.022259 153703.0625 55.78363 141531.46875 58.70179 139208.5625 59.04998 879319.3125 92.552727 376841.78125 106.11557 169196.296875 108.044518 678923.5625 110.060204 2441876.5 114.452728 179955.3125 120.080872 237924.671875 121.449203 163423.3125 135.030991 1283017.25 136.039001 21970892.0 144.986084 145168.140625 148.075455 485311.21875 150.695602 145801.625 151.691803 144903.75 152.033279 181541.171875 153.041611 9024245.0 153.054413 173875.3125 153.060394 209733.859375 154.049484 35808848.0 163.057983 170900.78125 168.102081 242707.359375 176.07016 8163146.0 181.068466 709423.75 194.080795 29961724.0 212.091141 55339384.0 212.132324 292882.15625 END IONS BEGIN IONS TITLE=CCMSLIB00016622239 PEPMASS=239.102 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=GNPS-ALKYLAMINES-LIBRARY NAME=acetoacetamide_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H14N2O4/c1-6(4-10(12)15)13-8-5-7(11(16)17)2-3-9(8)14/h2-3,5-6,13-14H,4H2,1H3,(H2,12,15)(H,16,17) INCHIAUX=LASDNAAKONNZHN-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:599 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622239 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622239 SCANS=132 53.206322 137740.734375 55.019661 138535.0 56.656879 124706.523438 57.674629 127308.59375 60.044991 663954.8125 61.442879 114722.601562 69.854637 135436.0625 74.624634 153520.140625 81.127747 152087.859375 89.675056 151785.71875 92.551582 369318.0 93.710411 140551.734375 106.065262 413367.9375 113.333069 166872.703125 134.059692 464559.3125 148.125671 145784.109375 157.9814 186176.390625 162.05455 26224444.0 180.013336 186703.984375 180.031937 1004347.5625 180.038788 593714.125 180.065079 141013424.0 180.09137 952256.75 180.09787 1120140.5 180.107132 317913.46875 184.279663 148187.578125 221.091248 211467.9375 222.074875 590982.875 239.101761 8729117.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622240 PEPMASS=261.084 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=GNPS-ALKYLAMINES-LIBRARY NAME=acetoacetamide_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CC(N)=O)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C11H14N2O4/c1-6(4-10(12)15)13-8-5-7(11(16)17)2-3-9(8)14/h2-3,5-6,13-14H,4H2,1H3,(H2,12,15)(H,16,17) INCHIAUX=LASDNAAKONNZHN-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:622 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622240 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622240 SCANS=133 69.280563 2598.794434 71.381721 2797.092529 78.236816 2729.652588 84.583763 3018.098389 85.481789 2471.821777 92.549896 3064.859619 97.912521 2711.814697 113.961533 2668.127441 158.057571 19063.513672 175.024109 12943.879883 202.047073 391840.0625 260.278198 2940.657471 261.083832 628135.3125 277.23584 3509.672363 END IONS BEGIN IONS TITLE=CCMSLIB00016622241 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=GNPS-ALKYLAMINES-LIBRARY NAME="2,4-pentanedione_5-ASA (known isomers: 0; isobaric peaks in run: 5)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C12H15NO4/c1-7(5-8(2)14)13-10-6-9(12(16)17)3-4-11(10)15/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17) INCHIAUX=YWJGOYHESMMVDM-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:1095 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622241 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622241 SCANS=134 62.758549 8832.579102 77.039177 10847.984375 79.054497 15636.963867 92.553017 46033.53125 101.509666 10240.196289 106.065308 68142.132812 113.059761 19074.8125 124.075798 11619.142578 131.069901 13402.525391 134.059891 136129.828125 135.063126 37051.195312 153.041916 17590.513672 162.054535 6108612.0 162.082153 52282.121094 163.057892 43573.734375 179.994629 18735.548828 180.013321 33920.738281 180.022598 57043.601562 180.031967 177266.90625 180.038757 108542.734375 180.065094 26275148.0 180.091278 193152.0 180.097885 204063.265625 180.107666 67385.46875 180.11618 27505.890625 180.126068 23169.804688 181.068436 160429.84375 185.080292 17256.691406 220.091644 76339.835938 220.133011 36315.894531 223.079498 18708.324219 238.104858 521224.28125 238.140045 51745.023438 END IONS BEGIN IONS TITLE=CCMSLIB00016622242 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=GNPS-ALKYLAMINES-LIBRARY NAME="2,4-pentanedione_5-ASA (known isomers: 0; isobaric peaks in run: 5)" [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(=O)CC(C)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C12H15NO4/c1-7(5-8(2)14)13-10-6-9(12(16)17)3-4-11(10)15/h3-4,6-7,13,15H,5H2,1-2H3,(H,16,17) INCHIAUX=YWJGOYHESMMVDM-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:1792 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622242 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622242 SCANS=135 73.49614 1757.62085 92.55024 2540.103027 105.923813 1685.435181 123.78479 1748.631958 140.763 2105.039307 144.267838 2014.729126 146.929153 1679.652588 150.054657 4554.462402 154.049377 4034.683594 162.054428 41839.574219 167.056885 4155.445801 168.064926 10193.359375 177.894028 2250.268066 178.085281 6039.416992 180.065002 326909.3125 195.088089 12820.089844 220.133347 15323.911133 238.105591 5704.37793 238.142914 82183.429688 END IONS BEGIN IONS TITLE=CCMSLIB00016622243 PEPMASS=404.315 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Orbitrap FILENAME=spectra_from_json.mgf SEQ=*..* IONMODE=Positive ORGANISM=GNPS-ALKYLAMINES-LIBRARY NAME=Cis-9-octadecenal_5-ASA (known isomers: 0; isobaric peaks in run: 0) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-21-22(25(28)29)18-19-24(23)27/h9-10,18-19,21,26-27H,2-8,11-17,20H2,1H3,(H,28,29)/b10-9- INCHIAUX=GWISNCYVWWABRZ-KTKRTIGZSA-N PUBMED=5-ASA-G1to12.mzML:scan:2936 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622243 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622243 SCANS=136 51.742451 7242.993652 55.054878 22788.96875 57.070358 25740.347656 59.51704 7437.976074 60.33287 8278.141602 66.095657 7152.390625 69.070549 104240.640625 71.086143 16950.210938 81.070236 8870.393555 83.086037 91110.265625 85.101357 9446.026367 87.752037 7713.95166 92.55069 12611.926758 97.101486 75047.992188 97.348839 8412.682617 108.044456 17243.234375 110.060089 57866.726562 111.116829 17220.314453 122.059837 35699.464844 127.881462 9140.552734 133.384628 9066.364258 135.03096 19969.271484 136.038986 540739.625 136.04985 14308.580078 138.054581 11385.773438 148.038834 11198.495117 148.07515 11781.504883 150.054276 40736.601562 153.041641 101377.125 154.049515 560120.3125 154.059647 8799.4375 159.897186 8946.12793 162.054642 8957.56543 165.225937 9126.709961 166.049545 81520.953125 192.433533 9534.638672 238.855988 8946.293945 274.179138 16569.628906 277.570953 8571.014648 287.183441 11474.229492 303.114136 9750.714844 358.308533 28446.033203 368.29245 21629.408203 376.957611 10245.788086 386.303406 421091.8125 386.353973 10611.913086 404.314331 2612130.0 404.424286 14330.477539 405.31958 13044.118164 END IONS BEGIN IONS TITLE=CCMSLIB00016622244 PEPMASS=426.298 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=GNPS-ALKYLAMINES-LIBRARY NAME=Cis-9-octadecenal_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+Na]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CCCCCCCC/C=C\CCCCCCCCNc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-23-21-22(25(28)29)18-19-24(23)27/h9-10,18-19,21,26-27H,2-8,11-17,20H2,1H3,(H,28,29)/b10-9- INCHIAUX=GWISNCYVWWABRZ-KTKRTIGZSA-N PUBMED=5-ASA-G1to12.mzML:scan:2921 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622244 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622244 SCANS=137 58.127972 2104.897949 59.690529 2504.10083 64.102913 2194.608398 64.660309 2685.880127 65.039009 3870.729492 67.054909 194969.109375 69.070351 10173.294922 75.880882 2169.802979 79.054642 6645.293457 81.065536 6125.428223 81.070389 237682.53125 81.074471 3349.88623 81.075401 5792.515137 83.086037 5498.765625 91.054482 3468.121826 92.033157 2497.868408 93.070328 3269.491699 95.079643 6833.366699 95.085854 258554.25 95.090729 4415.837402 95.092117 7021.776367 105.070099 21703.996094 117.069801 7280.056152 131.085388 7497.246582 133.100937 332642.90625 134.104156 14610.392578 135.116486 17274.548828 136.03894 7061.018555 137.132172 121443.609375 137.142761 3013.60376 144.240204 2615.165771 154.049515 94631.0 166.049698 34290.398438 180.065063 34130.992188 188.0327 3747.038086 202.166504 3531.40332 204.206665 2609.225098 218.080917 7361.656738 270.148071 9879.655273 272.164001 8460.837891 288.158051 30899.544922 290.173981 32475.505859 292.189423 13072.162109 293.196686 4098.192871 300.683685 2593.225342 304.188873 9227.05957 315.17746 4740.334473 335.245758 3347.568848 339.401123 2822.127441 387.41568 2850.974854 402.36441 3238.266846 426.29541 69308.585938 END IONS BEGIN IONS TITLE=CCMSLIB00016622245 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Isopropylbenzaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2cc(C(=O)O)ccc2O)cc1 INCHI=InChI=1S/C17H19NO3/c1-11(2)13-5-3-12(4-6-13)10-18-15-9-14(17(20)21)7-8-16(15)19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21) INCHIAUX=LNKCDWARFQVKTQ-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:2398 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622245 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622245 SCANS=138 50.336521 5855.481934 55.614651 6044.339355 57.933449 7036.069824 61.189869 6899.981934 70.55851 8881.143555 75.662773 7409.34082 84.007477 7339.299805 87.99041 8763.733398 91.05452 34707.40625 92.552917 40062.050781 93.513969 8282.862305 99.799187 7858.087402 102.723824 7778.365723 103.831596 7836.319336 105.070007 303373.625 112.043579 8306.621094 116.425278 8012.327148 117.069572 10346.680664 118.077667 15225.019531 131.085251 34245.667969 133.079758 35124.847656 133.100891 5221482.5 133.121521 32643.888672 134.104385 20644.109375 194.936813 7959.146973 247.545502 8679.333008 286.138672 51071.160156 END IONS BEGIN IONS TITLE=CCMSLIB00016622246 PEPMASS=286.143 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=GNPS-ALKYLAMINES-LIBRARY NAME=4-Isopropylbenzaldehyde_5-ASA (known isomers: 0; isobaric peaks in run: 2) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(C)c1ccc(CNc2cc(C(=O)O)ccc2O)cc1 INCHI=InChI=1S/C17H19NO3/c1-11(2)13-5-3-12(4-6-13)10-18-15-9-14(17(20)21)7-8-16(15)19/h3-9,11,18-19H,10H2,1-2H3,(H,20,21) INCHIAUX=LNKCDWARFQVKTQ-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:2889 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622246 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622246 SCANS=139 50.001221 1626.376343 51.814651 1660.555786 54.24852 1707.357788 63.41291 2133.155762 66.192528 1769.125366 69.639458 1828.246338 91.05455 4513.816406 92.550133 2790.846924 93.461937 1911.866699 95.085487 3404.300781 96.454178 1846.846436 105.070084 27519.201172 107.887497 1941.327515 118.078499 2440.16626 120.088181 1842.581665 131.085052 4541.259277 133.100922 482168.71875 134.10408 2991.576904 166.050247 2766.421387 176.152313 2549.027344 202.485245 2462.662842 247.098953 2471.116943 251.201233 2529.893066 255.208954 4052.782227 286.139984 10316.645508 286.224915 3231.890869 END IONS BEGIN IONS TITLE=CCMSLIB00016622247 PEPMASS=258.096 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=GNPS-ALKYLAMINES-LIBRARY NAME=D-Erythrose_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NC[C@H](O)[C@H](O)CO)c1 INCHI=InChI=1S/C11H15NO6/c13-5-10(16)9(15)4-12-7-3-6(11(17)18)1-2-8(7)14/h1-3,9-10,12-16H,4-5H2,(H,17,18)/t9-,10+/m0/s1 INCHIAUX=QYMJVWYMWUQHDN-VHSXEESVSA-N PUBMED=5-ASA-G1to12.mzML:scan:329 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622247 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622247 SCANS=140 61.02906 144971.328125 69.033974 178159.59375 70.424278 63929.226562 74.055191 70669.078125 74.65847 58328.347656 81.45636 64588.0625 87.044518 471733.40625 92.552193 175520.859375 110.059837 94916.09375 112.375557 75275.125 120.044113 101983.601562 134.059692 245773.09375 135.031296 157087.328125 136.039017 1334519.75 146.438843 73065.617188 148.038971 2505322.5 148.048141 56441.503906 148.075073 145511.78125 148.508987 77267.335938 152.033737 303127.15625 153.041656 646477.5625 154.049469 1978028.375 158.059601 182685.421875 160.038971 153276.875 160.07486 139899.9375 162.054428 2210598.25 164.033386 127495.101562 166.049454 12185710.0 169.047302 97440.726562 174.05394 172905.359375 176.070236 485077.84375 178.049408 414294.25 180.065018 2725417.75 180.081131 83670.304688 186.054688 958094.125 194.080551 396541.46875 196.059875 354096.53125 204.065048 3391755.0 222.075439 6584794.0 240.085846 15941474.0 258.096405 27321094.0 END IONS BEGIN IONS TITLE=CCMSLIB00016622248 PEPMASS=512.335 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=GNPS-ALKYLAMINES-LIBRARY NAME=Dehydrolithocholic acid_5-ASA (known isomers: 0; isobaric peaks in run: 3) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(Nc5cc(C(=O)O)ccc5O)CC[C@]4(C)[C@H]3CC[C@]12C INCHI=InChI=1S/C31H45NO5/c1-18(4-11-28(34)35)23-8-9-24-22-7-6-20-17-21(32-26-16-19(29(36)37)5-10-27(26)33)12-14-30(20,2)25(22)13-15-31(23,24)3/h5,10,16,18,20-25,32-33H,4,6-9,11-15,17H2,1-3H3,(H,34,35)(H,36,37)/t18-,20-,21?,22+,23-,24+,25+,30+,31-/m1/s1 INCHIAUX=PCGALQBZMDNFIW-HXBQCVSOSA-N PUBMED=5-ASA-G1to12.mzML:scan:2502 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622248 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622248 SCANS=141 55.054989 41826.703125 56.923031 38882.851562 56.926029 371014.09375 67.054848 127059.9375 68.883263 18769.822266 69.070457 24539.246094 73.647049 14763.942383 77.039322 16160.929688 79.054764 41828.328125 81.070374 757542.5 81.074402 11294.612305 81.075279 16088.751953 83.085938 276060.40625 85.06517 25476.427734 91.054573 21205.011719 92.551323 114058.773438 93.070282 222155.671875 95.085831 1074434.5 95.090973 15644.15332 95.092163 34373.355469 97.065117 41438.398438 97.10144 100337.59375 99.044159 48178.90625 101.059837 87207.132812 105.069992 72562.921875 107.085709 479048.78125 109.065262 26507.822266 109.101273 1027732.8125 109.112343 20310.660156 110.06002 82690.671875 111.080597 25270.607422 111.116623 42688.023438 115.075401 87015.53125 119.085281 104783.914062 121.064857 23344.982422 121.101059 1039272.6875 121.110123 26784.96875 123.080559 40550.847656 123.116699 596096.0625 125.096283 20762.251953 127.075089 71914.601562 129.091019 33030.484375 131.08519 58923.355469 133.100861 292362.5 135.080231 72064.164062 135.116516 1906220.5 135.127335 40771.710938 136.038956 803506.6875 137.095734 63293.945312 137.132065 237047.96875 139.07489 49749.152344 141.090591 79784.101562 143.086151 20423.792969 145.100708 110191.789062 147.116348 352732.96875 149.096161 113450.203125 149.132141 2199882.0 151.111526 225606.96875 151.147705 131169.671875 153.090637 179417.921875 154.023605 39472.257812 154.049454 6471333.5 155.105896 58741.265625 157.100433 32472.544922 159.116425 148073.734375 161.095734 33565.671875 161.132141 232231.203125 163.111511 214187.1875 163.137024 37961.453125 163.147598 1691190.0 165.127197 99866.679688 165.16304 51870.464844 167.106064 285223.8125 169.122116 97140.359375 171.116211 30990.144531 173.131943 83291.0625 175.111404 37034.703125 175.147568 326979.53125 177.127136 518207.40625 177.163147 752926.9375 179.10675 50005.449219 179.142975 32030.666016 181.121658 665057.75 183.138412 18389.507812 183.786865 15860.014648 185.132553 40377.625 187.147614 279908.0 189.127136 52870.625 189.163284 567352.9375 191.142441 197593.75 191.15741 18539.236328 191.160645 23214.636719 191.17868 245658.203125 193.121124 107348.757812 195.137436 1250961.5 197.152771 20190.330078 199.147659 73770.25 201.163452 138870.640625 203.143021 53907.660156 203.159729 20899.714844 203.178925 594313.0625 205.158463 325336.875 205.194504 106851.6875 207.1371 100551.054688 209.152954 515007.6875 213.162552 116114.882812 215.178787 60718.328125 217.108459 18085.857422 217.1586 63876.714844 217.194443 403129.78125 217.213791 31402.585938 219.174469 120725.078125 219.209808 101863.109375 221.153015 127399.070312 223.168655 214700.0625 227.179382 109144.835938 229.193451 24581.386719 231.174408 139712.6875 231.209778 171170.96875 233.188568 37061.375 235.145309 14961.604492 235.168289 336566.8125 237.184921 117881.171875 241.194458 153756.65625 243.210236 34845.148438 245.188934 110478.179688 245.225281 271560.4375 249.163895 15762.37207 249.184036 825780.125 249.210129 36908.574219 251.198715 30253.041016 259.205292 108290.609375 259.240997 58790.863281 263.170685 31822.890625 263.199585 665485.875 275.200439 37803.96875 277.215485 282416.25 282.702942 18869.613281 289.215363 75125.890625 299.271698 59181.085938 303.229919 134854.546875 317.246216 54416.988281 323.2724 386862.21875 341.282562 374850.96875 359.292969 3435501.5 423.269165 18197.044922 512.176453 50861.492188 512.335083 6766271.5 512.492554 54206.003906 513.340759 25204.259766 END IONS BEGIN IONS TITLE=CCMSLIB00016622249 PEPMASS=308.052 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=GNPS-ALKYLAMINES-LIBRARY NAME=Glyceraldehyde 3-phosphate_5-ASA (known isomers: 0; isobaric peaks in run: 4) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)c1ccc(O)c(NCC(O)COP(=O)(O)O)c1 INCHI=InChI=1S/C10H14NO8P/c12-7(5-19-20(16,17)18)4-11-8-3-6(10(14)15)1-2-9(8)13/h1-3,7,11-13H,4-5H2,(H,14,15)(H2,16,17,18) INCHIAUX=DSKHVOGSCMNWTL-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:294 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622249 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622249 SCANS=142 62.932011 1736.176514 68.899071 1986.786011 71.779648 2081.744873 90.520714 2070.73291 91.540268 2295.36377 92.54908 3854.451904 92.554237 3809.616699 94.906738 2398.454834 98.984581 2588.980225 113.311249 2523.893555 118.064758 5781.04834 120.043854 5412.08252 122.060127 3748.429932 126.052429 10104.870117 127.05603 2947.749512 130.158478 2155.374756 134.059616 3014.548828 136.038483 3841.837158 146.059784 11724.757812 148.038849 54229.082031 148.050018 4264.942871 148.075195 18580.681641 152.033951 2964.137939 153.04097 5148.394043 159.493942 2227.104736 162.054016 3601.169678 164.070129 28388.273438 166.049469 585848.0625 174.054352 52372.152344 180.064789 3383.338867 192.065048 361830.5 196.917709 3006.044434 210.075516 221788.65625 267.992981 2137.534668 284.909363 2462.394043 290.041534 89607.554688 308.051849 283057.71875 308.096558 2719.837402 308.105682 3659.271729 END IONS BEGIN IONS TITLE=CCMSLIB00016622250 PEPMASS=298.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Oxoadipic acid_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C13H15NO7/c15-10-5-4-7(12(18)19)6-9(10)14-8(13(20)21)2-1-3-11(16)17/h4-6,8,14-15H,1-3H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=CFKINFDHFZPIRG-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:1332 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622250 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622250 SCANS=143 64.84671 1977.619873 73.105133 1945.305664 85.653069 1912.937988 89.060097 2217.70459 92.204086 2006.897705 92.553551 2426.336914 94.20961 1970.786743 99.044006 3528.921387 115.523277 2293.441406 117.061157 2254.038574 119.521118 2100.28125 135.031342 8509.006836 136.03891 3820.164795 145.049316 7057.783691 153.041641 178562.578125 153.054657 4316.314453 154.049683 11667.363281 156.287231 2313.099854 161.131714 3264.0 162.054382 5195.703613 166.049652 9067.917969 169.893875 2210.897461 176.070053 7312.475098 180.065018 3953.396973 188.069824 6859.562012 192.06514 14246.414062 194.080795 18157.544922 206.080704 9002.4375 207.292999 2112.782715 208.09729 5555.356934 211.082413 3487.108887 212.090591 17810.914062 216.064697 31920.033203 224.070938 3449.197998 224.091187 55142.128906 234.050858 2175.233887 234.057343 1914.068481 234.075287 109636.625 234.099152 5000.275391 236.090973 2622.495117 236.141327 2378.76001 239.114288 3804.155518 240.086578 5249.772949 244.06105 4955.160645 248.127838 4014.143311 252.085815 205388.359375 262.070251 110110.929688 262.098755 4198.579102 262.142242 3881.289062 266.138275 3494.218994 275.921906 2487.727539 279.781586 2290.037842 280.049316 4925.970703 280.080658 217882.578125 280.153473 6598.716309 298.055969 4817.848145 298.091156 201349.578125 298.163483 94537.679688 298.348175 3019.162354 314.894653 2193.534912 END IONS BEGIN IONS TITLE=CCMSLIB00016622251 PEPMASS=298.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=2-Oxoadipic acid_5-ASA (known isomers: 0; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=O=C(O)CCCC(Nc1cc(C(=O)O)ccc1O)C(=O)O INCHI=InChI=1S/C13H15NO7/c15-10-5-4-7(12(18)19)6-9(10)14-8(13(20)21)2-1-3-11(16)17/h4-6,8,14-15H,1-3H2,(H,16,17)(H,18,19)(H,20,21) INCHIAUX=CFKINFDHFZPIRG-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:1443 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622251 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622251 SCANS=144 55.01675 2966.976562 55.019009 5507.742188 71.049561 4118.683594 92.550056 5322.55127 99.044449 28545.728516 103.566048 2840.790771 117.05452 3792.155518 135.031067 36013.734375 136.039078 26263.740234 145.049377 16607.021484 153.041718 815846.0 153.066422 4036.437744 154.049622 59542.445312 161.132263 4435.585449 162.054398 25851.125 174.054398 12103.586914 180.065338 3775.46582 186.595703 2582.446777 188.070404 24358.371094 188.118576 2830.001465 190.048996 5719.088379 190.086151 6105.128906 192.065109 52038.539062 194.082123 3747.387695 206.080688 20945.238281 216.064972 160231.390625 218.043793 5722.480957 218.080109 3160.519531 223.214279 2690.022949 234.075424 513332.78125 235.080032 4024.516357 236.090958 5610.650391 237.094742 5444.82666 244.058975 25990.660156 252.085876 861711.8125 253.089218 8879.521484 262.070312 505149.96875 262.111145 2937.025635 266.100647 3262.941406 280.08075 916336.3125 280.108185 22057.699219 280.14505 6454.589844 298.091217 762595.625 298.16156 8163.287109 END IONS BEGIN IONS TITLE=CCMSLIB00016622252 PEPMASS=212.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=hydroxyacetone_5-ASA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-6(5-12)11-8-4-7(10(14)15)2-3-9(8)13/h2-4,6,11-13H,5H2,1H3,(H,14,15) INCHIAUX=ZMAUMCJHFXGXOR-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:751 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622252 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622252 SCANS=145 53.02198 17735.982422 59.049728 34509.167969 61.293251 22328.392578 71.599487 27549.544922 72.184486 26199.652344 75.00396 18987.091797 92.550827 46894.019531 93.069801 27706.052734 103.047241 24367.341797 103.054092 43998.101562 105.070007 47745.3125 108.044861 23196.957031 109.370293 21244.748047 110.059914 44670.710938 119.048981 21143.763672 120.044693 24162.910156 120.080673 364741.15625 128.671219 23887.345703 132.080475 65230.105469 135.031647 27347.316406 136.03894 354131.1875 139.655243 22121.011719 147.043991 56864.238281 148.075287 580107.25 150.090866 157740.734375 152.033524 165622.921875 153.041595 283946.28125 154.04953 662221.9375 154.115814 24799.027344 158.059677 57086.011719 159.042877 49294.308594 166.050003 49484.195312 167.052948 145136.875 176.038345 82326.0 176.045639 59033.027344 176.070175 12979497.0 176.1017 78606.296875 179.059204 23514.162109 194.033386 42096.1875 194.044327 105494.265625 194.080765 15384157.0 194.110153 68315.648438 194.117813 109750.890625 196.086578 23843.029297 211.188065 20585.738281 212.091141 7176322.0 216.850174 20542.029297 230.117752 29485.552734 END IONS BEGIN IONS TITLE=CCMSLIB00016622253 PEPMASS=212.091 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=GNPS-ALKYLAMINES-LIBRARY NAME=hydroxyacetone_5-ASA (known isomers: 1; isobaric peaks in run: 1) [M+H]+ PI=Pieter Dorrestein DATACOLLECTOR=Julius SMILES=CC(CO)Nc1cc(C(=O)O)ccc1O INCHI=InChI=1S/C10H13NO4/c1-6(5-12)11-8-4-7(10(14)15)2-3-9(8)13/h2-4,6,11-13H,5H2,1H3,(H,14,15) INCHIAUX=ZMAUMCJHFXGXOR-UHFFFAOYSA-N PUBMED=5-ASA-G1to12.mzML:scan:677 SUBMITUSER=jzemlin LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00016622253 USI=mzspec:GNPS:GNPS-ALKYLAMINES-LIBRARY:accession:CCMSLIB00016622253 SCANS=146 50.941349 136695.234375 53.022259 153703.0625 55.78363 141531.46875 58.70179 139208.5625 59.04998 879319.3125 92.552727 376841.78125 106.11557 169196.296875 108.044518 678923.5625 110.060204 2441876.5 114.452728 179955.3125 120.080872 237924.671875 121.449203 163423.3125 135.030991 1283017.25 136.039001 21970892.0 144.986084 145168.140625 148.075455 485311.21875 150.695602 145801.625 151.691803 144903.75 152.033279 181541.171875 153.041611 9024245.0 153.054413 173875.3125 153.060394 209733.859375 154.049484 35808848.0 163.057983 170900.78125 168.102081 242707.359375 176.07016 8163146.0 181.068466 709423.75 194.080795 29961724.0 212.091141 55339384.0 212.132324 292882.15625 END IONS